From 2a4a475387a8020bbfbdfc905111adca93925dfe Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Thu, 7 Apr 2011 20:21:13 +0000 Subject: [PATCH] Reduce maximum lattice motion. Add linopt 3, which does linopt 2 when going uphill --- QA/tests/talc/talc.out | 5607 +- QA/tests/talc/talc2.out | 407970 +++++++++++++++-------------- QA/tests/talc/talc3.out | 523666 ++++++++++++++++++++----------------- QA/tests/talc/talc4.nw | 64 + QA/tests/talc/talc4.out | 81540 ++++++ QA/tests/talc/talc5.nw | 63 + QA/tests/talc/talc5.out | 86647 ++++++ src/driver/opt_drv.F | 19 +- 8 files changed, 661621 insertions(+), 443955 deletions(-) create mode 100644 QA/tests/talc/talc4.nw create mode 100644 QA/tests/talc/talc4.out create mode 100644 QA/tests/talc/talc5.nw create mode 100644 QA/tests/talc/talc5.out diff --git a/QA/tests/talc/talc.out b/QA/tests/talc/talc.out index adfac7f1b6..2a2a44e476 100644 --- a/QA/tests/talc/talc.out +++ b/QA/tests/talc/talc.out @@ -42,7 +42,6 @@ nwpw energy_cutoff: 21.0d0 wavefunction_cutoff: 21.0d0 ewald_ncut: 8 - mulliken lcao #old default end set nwpw:lcao_iterations 20 @@ -104,11 +103,11 @@ task pspw optimize Job information --------------- - hostname = cu1n72 + hostname = cu1n20 program = /scratch/nwchem - date = Fri Apr 1 08:51:00 2011 + date = Thu Apr 7 07:08:15 2011 - compiled = Fri_Apr_01_08:47:26_2011 + compiled = Thu_Apr_07_07:00:08_2011 source = /home/d3p852/nwchem-6.0 nwchem branch = Development input = talc.nw @@ -116,7 +115,7 @@ task pspw optimize data base = /scratch/talc/talc.db status = startup nproc = 1 - time left = 43722s + time left = 17699s @@ -587,42 +586,50 @@ task pspw optimize * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:51:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:08:15 2011 <<< ================ input data ======================== - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for Si Generated formatted_filename: /scratch/talc/Si.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for Mg Generated formatted_filename: /scratch/talc/Mg.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for O Generated formatted_filename: /scratch/talc/O.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for H Generated formatted_filename: /scratch/talc/H.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc/Si.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc/Mg.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc/O.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc/H.aorb @@ -715,7 +722,7 @@ task pspw optimize ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:51:33 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:08:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed @@ -743,7 +750,7 @@ task pspw optimize 170 -0.1772174473E+03 -0.83998E-09 0.23129E-08 180 -0.1772174473E+03 -0.74952E-09 0.38296E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:09:34 2011 <<< == Summary Of Results == @@ -884,44 +891,44 @@ Translation force removed: ( -0.00001 -0.00001 0.00000) == Timing == cputime in seconds - prologue : 0.326666E+02 - main loop : 0.419751E+02 - epilogue : 0.242450E-01 - total : 0.746659E+02 - cputime/step: 0.924562E-01 ( 454 evalulations, 171 linesearches) + prologue : 0.341425E+02 + main loop : 0.446964E+02 + epilogue : 0.249081E-01 + total : 0.788638E+02 + cputime/step: 0.984502E-01 ( 454 evalulations, 171 linesearches) Time spent doing total step - FFTs : 0.176222E+01 0.388155E-02 - dot products : 0.829088E+01 0.182618E-01 - geodesic : 0.838655E+01 0.184726E-01 - ffm_dgemm : 0.182084E+01 0.401066E-02 - fmf_dgemm : 0.562556E+01 0.123911E-01 - m_diagonalize : 0.187622E+00 0.413264E-03 + FFTs : 0.183579E+01 0.404360E-02 + dot products : 0.920837E+01 0.202827E-01 + geodesic : 0.884188E+01 0.194755E-01 + ffm_dgemm : 0.182471E+01 0.401918E-02 + fmf_dgemm : 0.591657E+01 0.130321E-01 + m_diagonalize : 0.193750E+00 0.426762E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.911144E+00 0.200693E-02 - local pseudopotentials : 0.169301E-02 0.372910E-05 - non-local pseudopotentials : 0.947072E+01 0.208606E-01 - hartree potentials : 0.457122E-01 0.100688E-03 - ion-ion interaction : 0.591376E+01 0.130259E-01 - structure factors : 0.109047E+02 0.240191E-01 - phase factors : 0.820160E-04 0.180652E-06 - masking and packing : 0.972071E+01 0.214113E-01 - queue fft : 0.115301E+02 0.253968E-01 - queue fft (serial) : 0.600474E+01 0.132263E-01 - queue fft (message passing): 0.430560E+01 0.948369E-02 + exchange correlation : 0.912572E+00 0.201007E-02 + local pseudopotentials : 0.149202E-02 0.328640E-05 + non-local pseudopotentials : 0.110726E+02 0.243889E-01 + hartree potentials : 0.543780E-01 0.119775E-03 + ion-ion interaction : 0.597267E+01 0.131557E-01 + structure factors : 0.109382E+02 0.240929E-01 + phase factors : 0.808239E-04 0.178026E-06 + masking and packing : 0.102596E+02 0.225982E-01 + queue fft : 0.113983E+02 0.251063E-01 + queue fft (serial) : 0.597193E+01 0.131540E-01 + queue fft (message passing): 0.414746E+01 0.913537E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:09:34 2011 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -177.21744732 0.0D+00 51.27073 21.40138 0.00000 0.00000 74.7 +@ 0 -177.21744732 0.0D+00 51.27073 21.40138 0.00000 0.00000 79.0 Restricting large step in mode 24 eval= 1.6D+02 step=-3.9D-01 new=-3.0D-01 @@ -942,7 +949,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:09:34 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -1030,7 +1037,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:15 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:09:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1861110838E+03 -0.74033E-02 0.22216E+01 @@ -1043,7 +1050,7 @@ Time spent doing total step 70 -0.1861308101E+03 -0.12538E-08 0.49104E-08 80 -0.1861308101E+03 -0.77075E-09 0.47925E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:09:51 2011 <<< == Summary Of Results == @@ -1149,40 +1156,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212131E+00 - main loop : 0.165745E+02 - epilogue : 0.238230E-01 - total : 0.168104E+02 - cputime/step: 0.958062E-01 ( 173 evalulations, 72 linesearches) + prologue : 0.217775E+00 + main loop : 0.164567E+02 + epilogue : 0.248230E-01 + total : 0.166993E+02 + cputime/step: 0.951255E-01 ( 173 evalulations, 72 linesearches) Time spent doing total step - FFTs : 0.133600E+00 0.772257E-03 - dot products : 0.305705E+01 0.176708E-01 - geodesic : 0.353455E+01 0.204310E-01 - ffm_dgemm : 0.627219E+00 0.362554E-02 - fmf_dgemm : 0.233937E+01 0.135224E-01 - m_diagonalize : 0.794866E-01 0.459460E-03 + FFTs : 0.134453E+00 0.777184E-03 + dot products : 0.303452E+01 0.175406E-01 + geodesic : 0.354513E+01 0.204921E-01 + ffm_dgemm : 0.612791E+00 0.354215E-02 + fmf_dgemm : 0.232708E+01 0.134513E-01 + m_diagonalize : 0.799482E-01 0.462128E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.331110E+00 0.191393E-02 - local pseudopotentials : 0.397921E-03 0.230012E-05 - non-local pseudopotentials : 0.362923E+01 0.209782E-01 - hartree potentials : 0.188546E-01 0.108986E-03 - ion-ion interaction : 0.235559E+01 0.136161E-01 - structure factors : 0.122226E+00 0.706507E-03 - phase factors : 0.708103E-04 0.409308E-06 - masking and packing : 0.511619E+00 0.295734E-02 - queue fft : 0.438861E+01 0.253677E-01 - queue fft (serial) : 0.229024E+01 0.132384E-01 - queue fft (message passing): 0.163618E+01 0.945768E-02 + exchange correlation : 0.332132E+00 0.191984E-02 + local pseudopotentials : 0.420094E-03 0.242829E-05 + non-local pseudopotentials : 0.358932E+01 0.207475E-01 + hartree potentials : 0.193472E-01 0.111833E-03 + ion-ion interaction : 0.235604E+01 0.136187E-01 + structure factors : 0.120808E+00 0.698311E-03 + phase factors : 0.610352E-04 0.352804E-06 + masking and packing : 0.447156E+00 0.258472E-02 + queue fft : 0.428364E+01 0.247609E-01 + queue fft (serial) : 0.228260E+01 0.131942E-01 + queue fft (message passing): 0.153239E+01 0.885772E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:09:51 2011 <<< Line search: step= 0.12 grad=-1.2D+02 hess= 3.4D+02 energy= -186.130810 mode=downhill new step= 0.17 predicted energy= -187.134806 @@ -1276,7 +1283,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:09:51 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -1364,7 +1371,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:09:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1885613268E+03 -0.21759E-02 0.49570E+00 @@ -1377,7 +1384,7 @@ Time spent doing total step 70 -0.1885672178E+03 -0.14250E-08 0.41226E-08 80 -0.1885672178E+03 -0.90391E-09 0.40553E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:08 2011 <<< == Summary Of Results == @@ -1518,44 +1525,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212359E+00 - main loop : 0.167350E+02 - epilogue : 0.239251E-01 - total : 0.169713E+02 - cputime/step: 0.967342E-01 ( 173 evalulations, 72 linesearches) + prologue : 0.214132E+00 + main loop : 0.169901E+02 + epilogue : 0.246079E-01 + total : 0.172289E+02 + cputime/step: 0.982089E-01 ( 173 evalulations, 72 linesearches) Time spent doing total step - FFTs : 0.140181E+00 0.810294E-03 - dot products : 0.293901E+01 0.169885E-01 - geodesic : 0.344421E+01 0.199088E-01 - ffm_dgemm : 0.629971E+00 0.364145E-02 - fmf_dgemm : 0.237807E+01 0.137461E-01 - m_diagonalize : 0.805426E-01 0.465564E-03 + FFTs : 0.138531E+00 0.800758E-03 + dot products : 0.309083E+01 0.178661E-01 + geodesic : 0.341455E+01 0.197373E-01 + ffm_dgemm : 0.612841E+00 0.354243E-02 + fmf_dgemm : 0.231472E+01 0.133799E-01 + m_diagonalize : 0.807076E-01 0.466518E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332266E+00 0.192061E-02 - local pseudopotentials : 0.113797E-02 0.657787E-05 - non-local pseudopotentials : 0.354670E+01 0.205012E-01 - hartree potentials : 0.175736E-01 0.101581E-03 - ion-ion interaction : 0.269611E+01 0.155845E-01 - structure factors : 0.120862E+00 0.698623E-03 - phase factors : 0.648499E-04 0.374855E-06 - masking and packing : 0.538949E+00 0.311531E-02 - queue fft : 0.444673E+01 0.257036E-01 - queue fft (serial) : 0.230589E+01 0.133289E-01 - queue fft (message passing): 0.167665E+01 0.969164E-02 + exchange correlation : 0.332351E+00 0.192110E-02 + local pseudopotentials : 0.105906E-02 0.612171E-05 + non-local pseudopotentials : 0.382454E+01 0.221072E-01 + hartree potentials : 0.197001E-01 0.113873E-03 + ion-ion interaction : 0.271368E+01 0.156860E-01 + structure factors : 0.124791E+00 0.721337E-03 + phase factors : 0.629425E-04 0.363830E-06 + masking and packing : 0.438142E+00 0.253261E-02 + queue fft : 0.427169E+01 0.246918E-01 + queue fft (serial) : 0.227330E+01 0.131405E-01 + queue fft (message passing): 0.152724E+01 0.882800E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:48 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:08 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -188.56721777 -1.1D+01 28.43763 10.09477 0.01696 0.04651 108.5 +@ 1 -188.56721777 -1.1D+01 28.43763 10.09477 0.01696 0.04651 112.9 Restricting overall step due to large component. alpha= 0.14 @@ -1574,7 +1581,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:08 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -1662,7 +1669,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:08 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1926432936E+03 -0.65116E-02 0.18058E+01 @@ -1683,7 +1690,7 @@ Time spent doing total step 130 -0.1926594623E+03 -0.15145E-08 0.56489E-08 140 -0.1926594623E+03 -0.95456E-09 0.24860E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:53:20 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:41 2011 <<< == Summary Of Results == @@ -1789,40 +1796,40 @@ mu = ( -0.0003, -0.0006, 0.0003 ) au == Timing == cputime in seconds - prologue : 0.212575E+00 - main loop : 0.311308E+02 - epilogue : 0.244241E-01 - total : 0.313678E+02 - cputime/step: 0.949111E-01 ( 328 evalulations, 134 linesearches) + prologue : 0.215933E+00 + main loop : 0.321542E+02 + epilogue : 0.250919E-01 + total : 0.323952E+02 + cputime/step: 0.980311E-01 ( 328 evalulations, 134 linesearches) Time spent doing total step - FFTs : 0.252367E+00 0.769410E-03 - dot products : 0.595800E+01 0.181646E-01 - geodesic : 0.684800E+01 0.208781E-01 - ffm_dgemm : 0.125436E+01 0.382427E-02 - fmf_dgemm : 0.435216E+01 0.132688E-01 - m_diagonalize : 0.146632E+00 0.447049E-03 + FFTs : 0.254665E+00 0.776419E-03 + dot products : 0.632010E+01 0.192686E-01 + geodesic : 0.695920E+01 0.212171E-01 + ffm_dgemm : 0.124766E+01 0.380385E-02 + fmf_dgemm : 0.440771E+01 0.134381E-01 + m_diagonalize : 0.148294E+00 0.452117E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.627161E+00 0.191208E-02 - local pseudopotentials : 0.416040E-03 0.126842E-05 - non-local pseudopotentials : 0.679729E+01 0.207234E-01 - hartree potentials : 0.347452E-01 0.105931E-03 - ion-ion interaction : 0.411118E+01 0.125341E-01 - structure factors : 0.220289E+00 0.671611E-03 - phase factors : 0.619888E-04 0.188990E-06 - masking and packing : 0.952156E+00 0.290291E-02 - queue fft : 0.829913E+01 0.253022E-01 - queue fft (serial) : 0.432756E+01 0.131938E-01 - queue fft (message passing): 0.309244E+01 0.942816E-02 + exchange correlation : 0.629198E+00 0.191829E-02 + local pseudopotentials : 0.396013E-03 0.120736E-05 + non-local pseudopotentials : 0.748447E+01 0.228185E-01 + hartree potentials : 0.381594E-01 0.116340E-03 + ion-ion interaction : 0.412305E+01 0.125703E-01 + structure factors : 0.230787E+00 0.703618E-03 + phase factors : 0.638962E-04 0.194805E-06 + masking and packing : 0.833109E+00 0.253997E-02 + queue fft : 0.818946E+01 0.249679E-01 + queue fft (serial) : 0.431171E+01 0.131454E-01 + queue fft (message passing): 0.297227E+01 0.906180E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:53:20 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:41 2011 <<< Line search: step= 0.14 grad=-3.5D+01 hess= 4.3D+01 energy= -192.659462 mode=downhill new step= 0.41 predicted energy= -195.775327 @@ -1916,7 +1923,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:53:20 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:41 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -2004,7 +2011,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:53:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1960946890E+03 -0.29774E-01 0.58725E+01 @@ -2083,7 +2090,7 @@ Time spent doing total step 490 -0.1962863573E+03 -0.46259E-09 0.25650E-08 500 -0.1962863573E+03 -0.70125E-09 0.22474E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:12:46 2011 <<< == Summary Of Results == @@ -2224,44 +2231,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213757E+00 - main loop : 0.123075E+03 - epilogue : 0.244811E-01 - total : 0.123313E+03 - cputime/step: 0.906965E-01 ( 1357 evalulations, 491 linesearches) + prologue : 0.214335E+00 + main loop : 0.125297E+03 + epilogue : 0.278368E-01 + total : 0.125539E+03 + cputime/step: 0.923338E-01 ( 1357 evalulations, 491 linesearches) Time spent doing total step - FFTs : 0.103803E+01 0.764946E-03 - dot products : 0.243393E+02 0.179361E-01 - geodesic : 0.240234E+02 0.177033E-01 - ffm_dgemm : 0.573713E+01 0.422780E-02 - fmf_dgemm : 0.162413E+02 0.119685E-01 - m_diagonalize : 0.535184E+00 0.394388E-03 + FFTs : 0.104820E+01 0.772441E-03 + dot products : 0.250961E+02 0.184938E-01 + geodesic : 0.243545E+02 0.179473E-01 + ffm_dgemm : 0.565800E+01 0.416949E-02 + fmf_dgemm : 0.163747E+02 0.120669E-01 + m_diagonalize : 0.539946E+00 0.397897E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.259821E+01 0.191467E-02 - local pseudopotentials : 0.110888E-02 0.817159E-06 - non-local pseudopotentials : 0.282894E+02 0.208470E-01 - hartree potentials : 0.134243E+00 0.989261E-04 - ion-ion interaction : 0.149649E+02 0.110279E-01 - structure factors : 0.853721E+00 0.629124E-03 + exchange correlation : 0.260485E+01 0.191957E-02 + local pseudopotentials : 0.110197E-02 0.812064E-06 + non-local pseudopotentials : 0.298522E+02 0.219987E-01 + hartree potentials : 0.141642E+00 0.104379E-03 + ion-ion interaction : 0.150648E+02 0.111015E-01 + structure factors : 0.876206E+00 0.645694E-03 phase factors : 0.607967E-04 0.448023E-07 - masking and packing : 0.390059E+01 0.287442E-02 - queue fft : 0.343016E+02 0.252775E-01 - queue fft (serial) : 0.178358E+02 0.131435E-01 - queue fft (message passing): 0.128390E+02 0.946133E-02 + masking and packing : 0.338533E+01 0.249472E-02 + queue fft : 0.337112E+02 0.248424E-01 + queue fft (serial) : 0.178476E+02 0.131523E-01 + queue fft (message passing): 0.121565E+02 0.895834E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:23 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:12:46 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -196.28635725 -7.7D+00 10.81462 3.87306 0.02750 0.09258 263.2 +@ 2 -196.28635725 -7.7D+00 10.81462 3.87306 0.02750 0.09258 270.8 Restricting overall step due to large component. alpha= 0.26 @@ -2280,7 +2287,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:12:46 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -2368,7 +2375,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:23 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:12:46 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1975965134E+03 -0.68629E-02 0.12481E+01 @@ -2382,7 +2389,7 @@ Time spent doing total step 80 -0.1976195004E+03 -0.24716E-08 0.56263E-08 90 -0.1976195004E+03 -0.70008E-09 0.52884E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:06 2011 <<< == Summary Of Results == @@ -2488,40 +2495,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212693E+00 - main loop : 0.200456E+02 - epilogue : 0.241029E-01 - total : 0.202824E+02 - cputime/step: 0.973089E-01 ( 206 evalulations, 87 linesearches) + prologue : 0.216452E+00 + main loop : 0.199208E+02 + epilogue : 0.253069E-01 + total : 0.201626E+02 + cputime/step: 0.967030E-01 ( 206 evalulations, 87 linesearches) Time spent doing total step - FFTs : 0.160172E+00 0.777533E-03 - dot products : 0.383494E+01 0.186162E-01 - geodesic : 0.472128E+01 0.229188E-01 - ffm_dgemm : 0.741660E+00 0.360029E-02 - fmf_dgemm : 0.286615E+01 0.139133E-01 - m_diagonalize : 0.951290E-01 0.461791E-03 + FFTs : 0.158621E+00 0.770006E-03 + dot products : 0.384816E+01 0.186804E-01 + geodesic : 0.466882E+01 0.226642E-01 + ffm_dgemm : 0.725655E+00 0.352260E-02 + fmf_dgemm : 0.277909E+01 0.134908E-01 + m_diagonalize : 0.953095E-01 0.462667E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.393978E+00 0.191251E-02 - local pseudopotentials : 0.412941E-03 0.200457E-05 - non-local pseudopotentials : 0.429922E+01 0.208700E-01 - hartree potentials : 0.224791E-01 0.109122E-03 - ion-ion interaction : 0.264421E+01 0.128360E-01 - structure factors : 0.141124E+00 0.685070E-03 - phase factors : 0.619888E-04 0.300917E-06 - masking and packing : 0.606904E+00 0.294614E-02 - queue fft : 0.522615E+01 0.253697E-01 - queue fft (serial) : 0.272249E+01 0.132160E-01 - queue fft (message passing): 0.195302E+01 0.948069E-02 + exchange correlation : 0.395066E+00 0.191780E-02 + local pseudopotentials : 0.419140E-03 0.203466E-05 + non-local pseudopotentials : 0.431800E+01 0.209612E-01 + hartree potentials : 0.231159E-01 0.112213E-03 + ion-ion interaction : 0.264876E+01 0.128580E-01 + structure factors : 0.139935E+00 0.679296E-03 + phase factors : 0.560284E-04 0.271982E-06 + masking and packing : 0.518353E+00 0.251628E-02 + queue fft : 0.506881E+01 0.246059E-01 + queue fft (serial) : 0.270458E+01 0.131290E-01 + queue fft (message passing): 0.181014E+01 0.878709E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:06 2011 <<< Line search: step= 0.26 grad=-6.1D+00 hess= 3.3D+00 energy= -197.619500 mode=downhill new step= 0.91 predicted energy= -199.060283 @@ -2615,7 +2622,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:06 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -2703,7 +2710,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:44 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1995789678E+03 -0.59131E-01 0.60958E+01 @@ -2718,7 +2725,7 @@ Time spent doing total step 90 -0.1997285804E+03 -0.18683E-08 0.46664E-08 100 -0.1997285804E+03 -0.77454E-09 0.17489E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:56:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:29 2011 <<< == Summary Of Results == @@ -2859,44 +2866,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212994E+00 - main loop : 0.221438E+02 - epilogue : 0.246179E-01 - total : 0.223814E+02 - cputime/step: 0.984167E-01 ( 225 evalulations, 94 linesearches) + prologue : 0.214121E+00 + main loop : 0.225136E+02 + epilogue : 0.258679E-01 + total : 0.227536E+02 + cputime/step: 0.100060E+00 ( 225 evalulations, 94 linesearches) Time spent doing total step - FFTs : 0.178136E+00 0.791715E-03 - dot products : 0.414675E+01 0.184300E-01 - geodesic : 0.504174E+01 0.224077E-01 - ffm_dgemm : 0.796639E+00 0.354062E-02 - fmf_dgemm : 0.305736E+01 0.135883E-01 - m_diagonalize : 0.104860E+00 0.466043E-03 + FFTs : 0.177697E+00 0.789766E-03 + dot products : 0.432513E+01 0.192228E-01 + geodesic : 0.505627E+01 0.224723E-01 + ffm_dgemm : 0.779537E+00 0.346461E-02 + fmf_dgemm : 0.304619E+01 0.135386E-01 + m_diagonalize : 0.105769E+00 0.470085E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.430762E+00 0.191450E-02 - local pseudopotentials : 0.119090E-02 0.529289E-05 - non-local pseudopotentials : 0.468036E+01 0.208016E-01 - hartree potentials : 0.244722E-01 0.108765E-03 - ion-ion interaction : 0.327886E+01 0.145727E-01 - structure factors : 0.154457E+00 0.686477E-03 - phase factors : 0.591278E-04 0.262790E-06 - masking and packing : 0.672230E+00 0.298769E-02 - queue fft : 0.573370E+01 0.254831E-01 - queue fft (serial) : 0.297687E+01 0.132306E-01 - queue fft (message passing): 0.215271E+01 0.956760E-02 + exchange correlation : 0.431889E+00 0.191951E-02 + local pseudopotentials : 0.117326E-02 0.521448E-05 + non-local pseudopotentials : 0.502316E+01 0.223251E-01 + hartree potentials : 0.267420E-01 0.118853E-03 + ion-ion interaction : 0.330012E+01 0.146672E-01 + structure factors : 0.159329E+00 0.708131E-03 + phase factors : 0.908375E-04 0.403722E-06 + masking and packing : 0.571235E+00 0.253882E-02 + queue fft : 0.557501E+01 0.247778E-01 + queue fft (serial) : 0.296884E+01 0.131948E-01 + queue fft (message passing): 0.200040E+01 0.889068E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:56:06 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:29 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -199.72858042 -3.4D+00 6.44155 2.53544 0.03252 0.11709 305.9 +@ 3 -199.72858042 -3.4D+00 6.44155 2.53544 0.03252 0.11709 313.8 Restricting overall step due to large component. alpha= 0.39 @@ -2915,7 +2922,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:56:06 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:29 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -3003,7 +3010,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:56:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2007078666E+03 -0.10688E-01 0.16166E+01 @@ -3045,7 +3052,7 @@ Time spent doing total step 280 -0.2008252885E+03 -0.25184E-08 0.67891E-08 290 -0.2008252885E+03 -0.77052E-09 0.43900E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:57:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:14:39 2011 <<< == Summary Of Results == @@ -3151,40 +3158,40 @@ mu = ( 0.0000, -0.0003, -0.0001 ) au == Timing == cputime in seconds - prologue : 0.213310E+00 - main loop : 0.689335E+02 - epilogue : 0.255921E-01 - total : 0.691724E+02 - cputime/step: 0.934058E-01 ( 738 evalulations, 286 linesearches) + prologue : 0.215983E+00 + main loop : 0.694165E+02 + epilogue : 0.257828E-01 + total : 0.696582E+02 + cputime/step: 0.940602E-01 ( 738 evalulations, 286 linesearches) Time spent doing total step - FFTs : 0.564641E+00 0.765096E-03 - dot products : 0.134990E+02 0.182914E-01 - geodesic : 0.152030E+02 0.206003E-01 - ffm_dgemm : 0.289358E+01 0.392084E-02 - fmf_dgemm : 0.943455E+01 0.127839E-01 - m_diagonalize : 0.310585E+00 0.420846E-03 + FFTs : 0.565788E+00 0.766650E-03 + dot products : 0.138681E+02 0.187914E-01 + geodesic : 0.152320E+02 0.206396E-01 + ffm_dgemm : 0.284707E+01 0.385782E-02 + fmf_dgemm : 0.936135E+01 0.126848E-01 + m_diagonalize : 0.312971E+00 0.424079E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141136E+01 0.191241E-02 - local pseudopotentials : 0.388145E-03 0.525942E-06 - non-local pseudopotentials : 0.150906E+02 0.204479E-01 - hartree potentials : 0.742235E-01 0.100574E-03 - ion-ion interaction : 0.852071E+01 0.115457E-01 - structure factors : 0.469893E+00 0.636711E-03 - phase factors : 0.581741E-04 0.788267E-07 - masking and packing : 0.217866E+01 0.295211E-02 - queue fft : 0.188180E+02 0.254987E-01 - queue fft (serial) : 0.976600E+01 0.132331E-01 - queue fft (message passing): 0.706912E+01 0.957875E-02 + exchange correlation : 0.141557E+01 0.191812E-02 + local pseudopotentials : 0.421047E-03 0.570525E-06 + non-local pseudopotentials : 0.157603E+02 0.213554E-01 + hartree potentials : 0.802629E-01 0.108757E-03 + ion-ion interaction : 0.853919E+01 0.115707E-01 + structure factors : 0.477025E+00 0.646375E-03 + phase factors : 0.600815E-04 0.814112E-07 + masking and packing : 0.184265E+01 0.249682E-02 + queue fft : 0.182335E+02 0.247067E-01 + queue fft (serial) : 0.970135E+01 0.131455E-01 + queue fft (message passing): 0.655481E+01 0.888186E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:57:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:14:39 2011 <<< Line search: step= 0.39 grad=-3.1D+00 hess= 7.4D-01 energy= -200.825289 mode=restrict new step= 1.58 predicted energy= -202.743201 @@ -3278,7 +3285,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:57:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:14:39 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -3366,7 +3373,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:57:15 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:14:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2002263073E+03 -0.87229E-01 0.11369E+02 @@ -3406,7 +3413,7 @@ Time spent doing total step - 10 steepest descent iterations performed 310 -0.2005482296E+03 -0.98117E-09 0.34010E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:58:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:15:54 2011 <<< == Summary Of Results == @@ -3547,44 +3554,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213396E+00 - main loop : 0.737555E+02 - epilogue : 0.256329E-01 - total : 0.739945E+02 - cputime/step: 0.973027E-01 ( 758 evalulations, 306 linesearches) + prologue : 0.214268E+00 + main loop : 0.757860E+02 + epilogue : 0.259891E-01 + total : 0.760263E+02 + cputime/step: 0.999816E-01 ( 758 evalulations, 306 linesearches) Time spent doing total step - FFTs : 0.588583E+00 0.776494E-03 - dot products : 0.146537E+02 0.193321E-01 - geodesic : 0.180938E+02 0.238704E-01 - ffm_dgemm : 0.272797E+01 0.359891E-02 - fmf_dgemm : 0.100800E+02 0.132981E-01 - m_diagonalize : 0.333330E+00 0.439750E-03 + FFTs : 0.588280E+00 0.776095E-03 + dot products : 0.155159E+02 0.204695E-01 + geodesic : 0.183877E+02 0.242581E-01 + ffm_dgemm : 0.270513E+01 0.356878E-02 + fmf_dgemm : 0.101881E+02 0.134407E-01 + m_diagonalize : 0.339154E+00 0.447433E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.145170E+01 0.191517E-02 - local pseudopotentials : 0.139523E-02 0.184067E-05 - non-local pseudopotentials : 0.156237E+02 0.206117E-01 - hartree potentials : 0.799708E-01 0.105502E-03 - ion-ion interaction : 0.941714E+01 0.124237E-01 - structure factors : 0.496879E+00 0.655513E-03 - phase factors : 0.588894E-04 0.776905E-07 - masking and packing : 0.224503E+01 0.296178E-02 - queue fft : 0.193341E+02 0.255068E-01 - queue fft (serial) : 0.100495E+02 0.132579E-01 - queue fft (message passing): 0.725499E+01 0.957122E-02 + exchange correlation : 0.145450E+01 0.191887E-02 + local pseudopotentials : 0.106931E-02 0.141070E-05 + non-local pseudopotentials : 0.170812E+02 0.225345E-01 + hartree potentials : 0.896931E-01 0.118329E-03 + ion-ion interaction : 0.947815E+01 0.125042E-01 + structure factors : 0.514498E+00 0.678757E-03 + phase factors : 0.598431E-04 0.789486E-07 + masking and packing : 0.192133E+01 0.253474E-02 + queue fft : 0.189139E+02 0.249524E-01 + queue fft (serial) : 0.999417E+01 0.131849E-01 + queue fft (message passing): 0.686072E+01 0.905108E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:58:29 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:55 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -200.54822963 -8.2D-01 14.07623 3.33452 0.04618 0.13082 449.1 +@ 4 -200.54822963 -8.2D-01 14.07623 3.33452 0.04618 0.13082 459.5 Restricting overall step due to large component. alpha= 0.33 @@ -3603,7 +3610,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:58:29 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:55 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -3691,7 +3698,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:58:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:15:55 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2014395296E+03 -0.98372E-02 0.11439E+01 @@ -3723,7 +3730,7 @@ Time spent doing total step 220 -0.2014889194E+03 -0.32096E-08 0.13679E-07 230 -0.2014889194E+03 -0.94419E-09 0.47443E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:16:49 2011 <<< == Summary Of Results == @@ -3829,40 +3836,40 @@ mu = ( -0.0709, -0.3685, -0.1865 ) au == Timing == cputime in seconds - prologue : 0.212889E+00 - main loop : 0.533717E+02 - epilogue : 0.258460E-01 - total : 0.536104E+02 - cputime/step: 0.942963E-01 ( 566 evalulations, 226 linesearches) + prologue : 0.215698E+00 + main loop : 0.543747E+02 + epilogue : 0.258780E-01 + total : 0.546163E+02 + cputime/step: 0.960684E-01 ( 566 evalulations, 226 linesearches) Time spent doing total step - FFTs : 0.433464E+00 0.765838E-03 - dot products : 0.103669E+02 0.183161E-01 - geodesic : 0.120321E+02 0.212582E-01 - ffm_dgemm : 0.212017E+01 0.374589E-02 - fmf_dgemm : 0.738967E+01 0.130560E-01 - m_diagonalize : 0.243363E+00 0.429970E-03 + FFTs : 0.439110E+00 0.775812E-03 + dot products : 0.107689E+02 0.190264E-01 + geodesic : 0.121589E+02 0.214821E-01 + ffm_dgemm : 0.208560E+01 0.368481E-02 + fmf_dgemm : 0.744832E+01 0.131596E-01 + m_diagonalize : 0.246502E+00 0.435517E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.108193E+01 0.191154E-02 - local pseudopotentials : 0.430107E-03 0.759907E-06 - non-local pseudopotentials : 0.116247E+02 0.205383E-01 - hartree potentials : 0.586596E-01 0.103639E-03 - ion-ion interaction : 0.675751E+01 0.119391E-01 - structure factors : 0.366307E+00 0.647185E-03 - phase factors : 0.581741E-04 0.102781E-06 - masking and packing : 0.166489E+01 0.294151E-02 - queue fft : 0.144022E+02 0.254456E-01 - queue fft (serial) : 0.749488E+01 0.132418E-01 - queue fft (message passing): 0.539685E+01 0.953507E-02 + exchange correlation : 0.108183E+01 0.191136E-02 + local pseudopotentials : 0.400066E-03 0.706831E-06 + non-local pseudopotentials : 0.124096E+02 0.219251E-01 + hartree potentials : 0.649583E-01 0.114767E-03 + ion-ion interaction : 0.692211E+01 0.122299E-01 + structure factors : 0.378207E+00 0.668211E-03 + phase factors : 0.631809E-04 0.111627E-06 + masking and packing : 0.141288E+01 0.249625E-02 + queue fft : 0.139522E+02 0.246505E-01 + queue fft (serial) : 0.740848E+01 0.130892E-01 + queue fft (message passing): 0.503574E+01 0.889707E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:22 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:16:49 2011 <<< Line search: step= 0.33 grad=-4.0D+00 hess= 3.5D+00 energy= -201.488919 mode=downhill new step= 0.57 predicted energy= -201.692895 @@ -3956,7 +3963,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:16:49 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -4044,7 +4051,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:23 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2018059421E+03 -0.36393E-02 0.53652E+00 @@ -4061,7 +4068,7 @@ Time spent doing total step 110 -0.2018269889E+03 -0.27846E-08 0.13597E-07 120 -0.2018269889E+03 -0.62096E-09 0.55304E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:50 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:17 2011 <<< == Summary Of Results == @@ -4202,44 +4209,44 @@ Translation force removed: ( -0.00120 -0.00063 -0.00125) == Timing == cputime in seconds - prologue : 0.212594E+00 - main loop : 0.273846E+02 - epilogue : 0.258279E-01 - total : 0.276231E+02 - cputime/step: 0.992197E-01 ( 276 evalulations, 116 linesearches) + prologue : 0.215273E+00 + main loop : 0.275955E+02 + epilogue : 0.256431E-01 + total : 0.278364E+02 + cputime/step: 0.999836E-01 ( 276 evalulations, 116 linesearches) Time spent doing total step - FFTs : 0.216557E+00 0.784627E-03 - dot products : 0.528418E+01 0.191456E-01 - geodesic : 0.655723E+01 0.237581E-01 - ffm_dgemm : 0.959769E+00 0.347743E-02 - fmf_dgemm : 0.376940E+01 0.136572E-01 - m_diagonalize : 0.125053E+00 0.453090E-03 + FFTs : 0.222249E+00 0.805250E-03 + dot products : 0.533291E+01 0.193221E-01 + geodesic : 0.653159E+01 0.236652E-01 + ffm_dgemm : 0.937676E+00 0.339738E-02 + fmf_dgemm : 0.373944E+01 0.135487E-01 + m_diagonalize : 0.126166E+00 0.457122E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.528261E+00 0.191399E-02 - local pseudopotentials : 0.108123E-02 0.391749E-05 - non-local pseudopotentials : 0.580329E+01 0.210264E-01 - hartree potentials : 0.308244E-01 0.111683E-03 - ion-ion interaction : 0.386342E+01 0.139979E-01 - structure factors : 0.187010E+00 0.677573E-03 - phase factors : 0.600815E-04 0.217687E-06 - masking and packing : 0.803818E+00 0.291239E-02 - queue fft : 0.698927E+01 0.253234E-01 - queue fft (serial) : 0.364485E+01 0.132060E-01 - queue fft (message passing): 0.260800E+01 0.944926E-02 + exchange correlation : 0.526920E+00 0.190913E-02 + local pseudopotentials : 0.105596E-02 0.382593E-05 + non-local pseudopotentials : 0.593162E+01 0.214914E-01 + hartree potentials : 0.329490E-01 0.119380E-03 + ion-ion interaction : 0.405662E+01 0.146979E-01 + structure factors : 0.188886E+00 0.684370E-03 + phase factors : 0.641346E-04 0.232372E-06 + masking and packing : 0.696300E+00 0.252282E-02 + queue fft : 0.676451E+01 0.245091E-01 + queue fft (serial) : 0.360157E+01 0.130492E-01 + queue fft (message passing): 0.243075E+01 0.880706E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:17 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -201.82698891 -1.3D+00 4.17066 1.42807 0.01340 0.05660 530.3 +@ 5 -201.82698891 -1.3D+00 4.17066 1.42807 0.01340 0.05660 541.9 Restricting overall step due to large component. alpha= 0.88 @@ -4258,7 +4265,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:17 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -4346,7 +4353,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:50 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2023150480E+03 -0.79575E-02 0.15997E+01 @@ -4369,7 +4376,7 @@ Time spent doing total step 160 -0.2023368242E+03 -0.61339E-09 0.14079E-08 170 -0.2023368242E+03 -0.81586E-09 0.80019E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:55 2011 <<< == Summary Of Results == @@ -4475,40 +4482,40 @@ mu = ( -0.0003, -0.0007, -0.0003 ) au == Timing == cputime in seconds - prologue : 0.212248E+00 - main loop : 0.373634E+02 - epilogue : 0.247440E-01 - total : 0.376004E+02 - cputime/step: 0.970479E-01 ( 385 evalulations, 161 linesearches) + prologue : 0.216047E+00 + main loop : 0.379186E+02 + epilogue : 0.257580E-01 + total : 0.381604E+02 + cputime/step: 0.984899E-01 ( 385 evalulations, 161 linesearches) Time spent doing total step - FFTs : 0.297904E+00 0.773776E-03 - dot products : 0.723084E+01 0.187814E-01 - geodesic : 0.898887E+01 0.233477E-01 - ffm_dgemm : 0.138773E+01 0.360448E-02 - fmf_dgemm : 0.520339E+01 0.135153E-01 - m_diagonalize : 0.176886E+00 0.459443E-03 + FFTs : 0.300663E+00 0.780944E-03 + dot products : 0.745868E+01 0.193732E-01 + geodesic : 0.906026E+01 0.235331E-01 + ffm_dgemm : 0.135370E+01 0.351609E-02 + fmf_dgemm : 0.521856E+01 0.135547E-01 + m_diagonalize : 0.178822E+00 0.464472E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.736381E+00 0.191268E-02 - local pseudopotentials : 0.389099E-03 0.101065E-05 - non-local pseudopotentials : 0.781837E+01 0.203075E-01 - hartree potentials : 0.407557E-01 0.105859E-03 - ion-ion interaction : 0.499615E+01 0.129770E-01 - structure factors : 0.259385E+00 0.673728E-03 - phase factors : 0.650883E-04 0.169060E-06 - masking and packing : 0.114741E+01 0.298030E-02 - queue fft : 0.981201E+01 0.254857E-01 - queue fft (serial) : 0.510564E+01 0.132614E-01 - queue fft (message passing): 0.368315E+01 0.956662E-02 + exchange correlation : 0.735167E+00 0.190953E-02 + local pseudopotentials : 0.392914E-03 0.102056E-05 + non-local pseudopotentials : 0.831641E+01 0.216011E-01 + hartree potentials : 0.444970E-01 0.115577E-03 + ion-ion interaction : 0.511096E+01 0.132752E-01 + structure factors : 0.266346E+00 0.691809E-03 + phase factors : 0.600815E-04 0.156056E-06 + masking and packing : 0.962676E+00 0.250046E-02 + queue fft : 0.945136E+01 0.245490E-01 + queue fft (serial) : 0.503215E+01 0.130705E-01 + queue fft (message passing): 0.339884E+01 0.882815E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:55 2011 <<< Line search: step= 0.88 grad=-8.4D-01 hess= 2.9D-01 energy= -202.336824 mode=downhill new step= 1.42 predicted energy= -202.421511 @@ -4602,7 +4609,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:55 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -4690,7 +4697,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2022808050E+03 -0.23365E-02 0.58776E+00 @@ -4703,7 +4710,7 @@ Time spent doing total step 70 -0.2022857054E+03 -0.46763E-09 0.11796E-08 80 -0.2022857054E+03 -0.60953E-09 0.53964E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:12 2011 <<< == Summary Of Results == @@ -4844,44 +4851,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213495E+00 - main loop : 0.165736E+02 - epilogue : 0.249720E-01 - total : 0.168121E+02 - cputime/step: 0.974919E-01 ( 170 evalulations, 71 linesearches) + prologue : 0.214664E+00 + main loop : 0.169653E+02 + epilogue : 0.255570E-01 + total : 0.172055E+02 + cputime/step: 0.997959E-01 ( 170 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.137605E+00 0.809442E-03 - dot products : 0.294857E+01 0.173445E-01 - geodesic : 0.338164E+01 0.198920E-01 - ffm_dgemm : 0.622489E+00 0.366170E-02 - fmf_dgemm : 0.230704E+01 0.135708E-01 - m_diagonalize : 0.790486E-01 0.464992E-03 + FFTs : 0.136780E+00 0.804587E-03 + dot products : 0.310733E+01 0.182784E-01 + geodesic : 0.342058E+01 0.201211E-01 + ffm_dgemm : 0.610359E+00 0.359035E-02 + fmf_dgemm : 0.231966E+01 0.136451E-01 + m_diagonalize : 0.799170E-01 0.470100E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.325890E+00 0.191700E-02 - local pseudopotentials : 0.109005E-02 0.641206E-05 - non-local pseudopotentials : 0.353820E+01 0.208129E-01 - hartree potentials : 0.180736E-01 0.106315E-03 - ion-ion interaction : 0.269575E+01 0.158574E-01 - structure factors : 0.119719E+00 0.704230E-03 - phase factors : 0.581741E-04 0.342201E-06 - masking and packing : 0.520216E+00 0.306010E-02 - queue fft : 0.434469E+01 0.255570E-01 - queue fft (serial) : 0.225592E+01 0.132701E-01 - queue fft (message passing): 0.163499E+01 0.961758E-02 + exchange correlation : 0.326100E+00 0.191824E-02 + local pseudopotentials : 0.111318E-02 0.654810E-05 + non-local pseudopotentials : 0.384975E+01 0.226456E-01 + hartree potentials : 0.205865E-01 0.121097E-03 + ion-ion interaction : 0.271007E+01 0.159416E-01 + structure factors : 0.124393E+00 0.731726E-03 + phase factors : 0.689030E-04 0.405312E-06 + masking and packing : 0.431397E+00 0.253763E-02 + queue fft : 0.419651E+01 0.246854E-01 + queue fft (serial) : 0.222884E+01 0.131108E-01 + queue fft (message passing): 0.151394E+01 0.890552E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:13 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -202.28570544 -4.6D-01 4.09211 1.39337 0.01740 0.05253 584.7 +@ 6 -202.28570544 -4.6D-01 4.09211 1.39337 0.01740 0.05253 597.3 **************************************************** @@ -4899,7 +4906,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:45 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:13 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -4987,7 +4994,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2025917075E+03 -0.30410E-02 0.56298E+00 @@ -5000,7 +5007,7 @@ Time spent doing total step 70 -0.2025987589E+03 -0.89337E-09 0.23848E-08 80 -0.2025987589E+03 -0.67612E-09 0.62841E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:01 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:29 2011 <<< == Summary Of Results == @@ -5106,40 +5113,40 @@ mu = ( -0.0002, -0.0004, -0.0001 ) au == Timing == cputime in seconds - prologue : 0.213598E+00 - main loop : 0.161641E+02 - epilogue : 0.250561E-01 - total : 0.164027E+02 - cputime/step: 0.956453E-01 ( 169 evalulations, 71 linesearches) + prologue : 0.215587E+00 + main loop : 0.160085E+02 + epilogue : 0.273190E-01 + total : 0.162514E+02 + cputime/step: 0.947250E-01 ( 169 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.132876E+00 0.786248E-03 - dot products : 0.293259E+01 0.173526E-01 - geodesic : 0.339861E+01 0.201101E-01 - ffm_dgemm : 0.621713E+00 0.367877E-02 - fmf_dgemm : 0.231135E+01 0.136766E-01 - m_diagonalize : 0.784531E-01 0.464219E-03 + FFTs : 0.132656E+00 0.784946E-03 + dot products : 0.292653E+01 0.173168E-01 + geodesic : 0.333997E+01 0.197631E-01 + ffm_dgemm : 0.601900E+00 0.356154E-02 + fmf_dgemm : 0.223532E+01 0.132267E-01 + m_diagonalize : 0.784142E-01 0.463989E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.323115E+00 0.191192E-02 - local pseudopotentials : 0.382900E-03 0.226568E-05 - non-local pseudopotentials : 0.350598E+01 0.207454E-01 - hartree potentials : 0.181530E-01 0.107414E-03 - ion-ion interaction : 0.235085E+01 0.139103E-01 - structure factors : 0.119453E+00 0.706824E-03 - phase factors : 0.579357E-04 0.342815E-06 - masking and packing : 0.508016E+00 0.300601E-02 - queue fft : 0.429787E+01 0.254312E-01 - queue fft (serial) : 0.223792E+01 0.132421E-01 - queue fft (message passing): 0.161133E+01 0.953447E-02 + exchange correlation : 0.323021E+00 0.191137E-02 + local pseudopotentials : 0.401020E-03 0.237290E-05 + non-local pseudopotentials : 0.351205E+01 0.207813E-01 + hartree potentials : 0.190668E-01 0.112821E-03 + ion-ion interaction : 0.238321E+01 0.141018E-01 + structure factors : 0.118144E+00 0.699076E-03 + phase factors : 0.588894E-04 0.348458E-06 + masking and packing : 0.426340E+00 0.252272E-02 + queue fft : 0.412887E+01 0.244312E-01 + queue fft (serial) : 0.220925E+01 0.130725E-01 + queue fft (message passing): 0.147685E+01 0.873877E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:01 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:29 2011 <<< Line search: step= 1.00 grad=-4.8D-01 hess= 1.6D-01 energy= -202.598759 mode=downhill new step= 1.45 predicted energy= -202.632565 @@ -5233,7 +5240,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:01 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:29 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -5321,7 +5328,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2026288403E+03 -0.59898E-03 0.12238E+00 @@ -5332,7 +5339,7 @@ Time spent doing total step 60 -0.2026301755E+03 -0.18228E-08 0.46783E-08 70 -0.2026301756E+03 -0.61189E-09 0.12714E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:44 2011 <<< == Summary Of Results == @@ -5473,44 +5480,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212327E+00 - main loop : 0.147041E+02 - epilogue : 0.281911E-01 - total : 0.149446E+02 - cputime/step: 0.101407E+00 ( 145 evalulations, 64 linesearches) + prologue : 0.213336E+00 + main loop : 0.149508E+02 + epilogue : 0.259700E-01 + total : 0.151901E+02 + cputime/step: 0.103109E+00 ( 145 evalulations, 64 linesearches) Time spent doing total step - FFTs : 0.116568E+00 0.803916E-03 - dot products : 0.265506E+01 0.183107E-01 - geodesic : 0.326902E+01 0.225450E-01 - ffm_dgemm : 0.486414E+00 0.335458E-02 - fmf_dgemm : 0.206571E+01 0.142462E-01 - m_diagonalize : 0.708659E-01 0.488730E-03 + FFTs : 0.120202E+00 0.828981E-03 + dot products : 0.273027E+01 0.188295E-01 + geodesic : 0.329097E+01 0.226964E-01 + ffm_dgemm : 0.477041E+00 0.328994E-02 + fmf_dgemm : 0.206641E+01 0.142511E-01 + m_diagonalize : 0.715818E-01 0.493668E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276973E+00 0.191016E-02 - local pseudopotentials : 0.114894E-02 0.792372E-05 - non-local pseudopotentials : 0.314162E+01 0.216663E-01 - hartree potentials : 0.165515E-01 0.114148E-03 - ion-ion interaction : 0.240300E+01 0.165724E-01 - structure factors : 0.106707E+00 0.735913E-03 - phase factors : 0.679493E-04 0.468616E-06 - masking and packing : 0.429530E+00 0.296228E-02 - queue fft : 0.367184E+01 0.253230E-01 - queue fft (serial) : 0.191564E+01 0.132113E-01 - queue fft (message passing): 0.137113E+01 0.945608E-02 + exchange correlation : 0.276403E+00 0.190623E-02 + local pseudopotentials : 0.111318E-02 0.767708E-05 + non-local pseudopotentials : 0.328188E+01 0.226336E-01 + hartree potentials : 0.191655E-01 0.132176E-03 + ion-ion interaction : 0.249880E+01 0.172331E-01 + structure factors : 0.107487E+00 0.741293E-03 + phase factors : 0.581741E-04 0.401201E-06 + masking and packing : 0.367954E+00 0.253761E-02 + queue fft : 0.354868E+01 0.244736E-01 + queue fft (serial) : 0.188780E+01 0.130193E-01 + queue fft (message passing): 0.127578E+01 0.879847E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:44 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -202.63017555 -3.4D-01 1.71193 0.65453 0.01021 0.02213 616.1 +@ 7 -202.63017555 -3.4D-01 1.71193 0.65453 0.01021 0.02213 628.8 **************************************************** @@ -5528,7 +5535,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:44 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -5616,7 +5623,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2027536034E+03 -0.11219E-02 0.18811E+00 @@ -5628,7 +5635,7 @@ Time spent doing total step 60 -0.2027562788E+03 -0.52999E-08 0.80448E-08 70 -0.2027562789E+03 -0.74072E-09 0.60861E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:00 2011 <<< == Summary Of Results == @@ -5734,40 +5741,40 @@ mu = ( -0.0001, -0.0002, -0.0001 ) au == Timing == cputime in seconds - prologue : 0.216320E+00 - main loop : 0.151280E+02 - epilogue : 0.256519E-01 - total : 0.153700E+02 - cputime/step: 0.945501E-01 ( 160 evalulations, 67 linesearches) + prologue : 0.215164E+00 + main loop : 0.157275E+02 + epilogue : 0.261481E-01 + total : 0.159688E+02 + cputime/step: 0.982968E-01 ( 160 evalulations, 67 linesearches) Time spent doing total step - FFTs : 0.123899E+00 0.774367E-03 - dot products : 0.278795E+01 0.174247E-01 - geodesic : 0.316586E+01 0.197866E-01 - ffm_dgemm : 0.588970E+00 0.368106E-02 - fmf_dgemm : 0.217635E+01 0.136022E-01 - m_diagonalize : 0.737667E-01 0.461042E-03 + FFTs : 0.125159E+00 0.782245E-03 + dot products : 0.300901E+01 0.188063E-01 + geodesic : 0.326346E+01 0.203966E-01 + ffm_dgemm : 0.591197E+00 0.369498E-02 + fmf_dgemm : 0.223625E+01 0.139766E-01 + m_diagonalize : 0.761685E-01 0.476053E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.305580E+00 0.190987E-02 - local pseudopotentials : 0.458956E-03 0.286847E-05 - non-local pseudopotentials : 0.335819E+01 0.209887E-01 - hartree potentials : 0.174150E-01 0.108844E-03 - ion-ion interaction : 0.205547E+01 0.128467E-01 - structure factors : 0.109318E+00 0.683236E-03 - phase factors : 0.603199E-04 0.376999E-06 - masking and packing : 0.475647E+00 0.297280E-02 - queue fft : 0.405178E+01 0.253236E-01 - queue fft (serial) : 0.211427E+01 0.132142E-01 - queue fft (message passing): 0.151654E+01 0.947840E-02 + exchange correlation : 0.306166E+00 0.191354E-02 + local pseudopotentials : 0.399113E-03 0.249445E-05 + non-local pseudopotentials : 0.374905E+01 0.234315E-01 + hartree potentials : 0.196536E-01 0.122835E-03 + ion-ion interaction : 0.205865E+01 0.128666E-01 + structure factors : 0.114993E+00 0.718707E-03 + phase factors : 0.669956E-04 0.418723E-06 + masking and packing : 0.408971E+00 0.255607E-02 + queue fft : 0.397007E+01 0.248129E-01 + queue fft (serial) : 0.209692E+01 0.131058E-01 + queue fft (message passing): 0.144445E+01 0.902780E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:00 2011 <<< Line search: step= 1.00 grad=-1.6D-01 hess= 3.1D-02 energy= -202.756279 mode=downhill new step= 2.53 predicted energy= -202.829045 @@ -5861,7 +5868,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:00 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -5949,7 +5956,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2028416355E+03 -0.23970E-02 0.44819E+00 @@ -5961,7 +5968,7 @@ Time spent doing total step 60 -0.2028468956E+03 -0.49600E-08 0.14252E-07 70 -0.2028468956E+03 -0.62568E-09 0.24466E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:16 2011 <<< == Summary Of Results == @@ -6102,44 +6109,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212161E+00 - main loop : 0.150166E+02 - epilogue : 0.251682E-01 - total : 0.152540E+02 - cputime/step: 0.968815E-01 ( 155 evalulations, 65 linesearches) + prologue : 0.214628E+00 + main loop : 0.161119E+02 + epilogue : 0.262892E-01 + total : 0.163528E+02 + cputime/step: 0.103948E+00 ( 155 evalulations, 65 linesearches) Time spent doing total step - FFTs : 0.126924E+00 0.818862E-03 - dot products : 0.267102E+01 0.172324E-01 - geodesic : 0.305890E+01 0.197348E-01 - ffm_dgemm : 0.580424E+00 0.374467E-02 - fmf_dgemm : 0.210570E+01 0.135851E-01 - m_diagonalize : 0.719881E-01 0.464439E-03 + FFTs : 0.126577E+00 0.816625E-03 + dot products : 0.306686E+01 0.197862E-01 + geodesic : 0.319545E+01 0.206158E-01 + ffm_dgemm : 0.577222E+00 0.372402E-02 + fmf_dgemm : 0.219880E+01 0.141858E-01 + m_diagonalize : 0.738826E-01 0.476662E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296947E+00 0.191578E-02 - local pseudopotentials : 0.109410E-02 0.705873E-05 - non-local pseudopotentials : 0.319448E+01 0.206095E-01 - hartree potentials : 0.159745E-01 0.103061E-03 - ion-ion interaction : 0.240397E+01 0.155095E-01 - structure factors : 0.107785E+00 0.695385E-03 - phase factors : 0.679493E-04 0.438383E-06 - masking and packing : 0.486964E+00 0.314170E-02 - queue fft : 0.398914E+01 0.257364E-01 - queue fft (serial) : 0.206352E+01 0.133131E-01 - queue fft (message passing): 0.151122E+01 0.974982E-02 + exchange correlation : 0.296796E+00 0.191481E-02 + local pseudopotentials : 0.113702E-02 0.733560E-05 + non-local pseudopotentials : 0.391666E+01 0.252688E-01 + hartree potentials : 0.196927E-01 0.127049E-03 + ion-ion interaction : 0.241880E+01 0.156051E-01 + structure factors : 0.118491E+00 0.764458E-03 + phase factors : 0.591278E-04 0.381470E-06 + masking and packing : 0.399526E+00 0.257759E-02 + queue fft : 0.388202E+01 0.250453E-01 + queue fft (serial) : 0.203370E+01 0.131206E-01 + queue fft (message passing): 0.142727E+01 0.920819E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:16 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -202.84689565 -2.2D-01 1.14616 0.58506 0.01438 0.03794 646.7 +@ 8 -202.84689565 -2.2D-01 1.14616 0.58506 0.01438 0.03794 661.1 **************************************************** @@ -6157,7 +6164,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:16 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -6245,7 +6252,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:47 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2029650064E+03 -0.41781E-02 0.71219E+00 @@ -6257,7 +6264,7 @@ Time spent doing total step 60 -0.2029744962E+03 -0.48745E-08 0.88256E-08 70 -0.2029744962E+03 -0.99857E-09 0.31937E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:01 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:31 2011 <<< == Summary Of Results == @@ -6363,40 +6370,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213322E+00 - main loop : 0.146864E+02 - epilogue : 0.253530E-01 - total : 0.149251E+02 - cputime/step: 0.941439E-01 ( 156 evalulations, 65 linesearches) + prologue : 0.216619E+00 + main loop : 0.147023E+02 + epilogue : 0.258038E-01 + total : 0.149447E+02 + cputime/step: 0.942455E-01 ( 156 evalulations, 65 linesearches) Time spent doing total step - FFTs : 0.122572E+00 0.785716E-03 - dot products : 0.265847E+01 0.170415E-01 - geodesic : 0.303008E+01 0.194236E-01 - ffm_dgemm : 0.581845E+00 0.372978E-02 - fmf_dgemm : 0.211391E+01 0.135507E-01 - m_diagonalize : 0.733140E-01 0.469961E-03 + FFTs : 0.122045E+00 0.782340E-03 + dot products : 0.269831E+01 0.172968E-01 + geodesic : 0.303055E+01 0.194266E-01 + ffm_dgemm : 0.562990E+00 0.360891E-02 + fmf_dgemm : 0.210264E+01 0.134784E-01 + m_diagonalize : 0.729997E-01 0.467947E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.298295E+00 0.191215E-02 - local pseudopotentials : 0.391960E-03 0.251257E-05 - non-local pseudopotentials : 0.319974E+01 0.205111E-01 - hartree potentials : 0.167522E-01 0.107386E-03 - ion-ion interaction : 0.205701E+01 0.131860E-01 - structure factors : 0.106562E+00 0.683092E-03 + exchange correlation : 0.298965E+00 0.191644E-02 + local pseudopotentials : 0.430822E-03 0.276168E-05 + non-local pseudopotentials : 0.329245E+01 0.211054E-01 + hartree potentials : 0.179665E-01 0.115170E-03 + ion-ion interaction : 0.206097E+01 0.132114E-01 + structure factors : 0.106884E+00 0.685154E-03 phase factors : 0.600815E-04 0.385138E-06 - masking and packing : 0.475057E+00 0.304524E-02 - queue fft : 0.398354E+01 0.255355E-01 - queue fft (serial) : 0.206802E+01 0.132565E-01 - queue fft (message passing): 0.150315E+01 0.963559E-02 + masking and packing : 0.401370E+00 0.257288E-02 + queue fft : 0.383516E+01 0.245844E-01 + queue fft (serial) : 0.205184E+01 0.131528E-01 + queue fft (message passing): 0.137866E+01 0.883754E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:01 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:31 2011 <<< Line search: step= 1.00 grad=-1.7D-01 hess= 4.7D-02 energy= -202.974496 mode=downhill new step= 1.85 predicted energy= -203.008900 @@ -6490,7 +6497,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:01 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:31 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -6578,7 +6585,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2029583663E+03 -0.28661E-02 0.52081E+00 @@ -6590,7 +6597,7 @@ Time spent doing total step 60 -0.2029653459E+03 -0.41074E-08 0.79799E-08 70 -0.2029653459E+03 -0.71939E-09 0.66649E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:47 2011 <<< == Summary Of Results == @@ -6731,44 +6738,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213307E+00 - main loop : 0.158984E+02 - epilogue : 0.257320E-01 - total : 0.161374E+02 - cputime/step: 0.969413E-01 ( 164 evalulations, 68 linesearches) + prologue : 0.214196E+00 + main loop : 0.158060E+02 + epilogue : 0.265551E-01 + total : 0.160467E+02 + cputime/step: 0.963780E-01 ( 164 evalulations, 68 linesearches) Time spent doing total step - FFTs : 0.130148E+00 0.793588E-03 - dot products : 0.290388E+01 0.177066E-01 - geodesic : 0.326761E+01 0.199244E-01 - ffm_dgemm : 0.599165E+00 0.365344E-02 - fmf_dgemm : 0.221479E+01 0.135048E-01 - m_diagonalize : 0.771337E-01 0.470327E-03 + FFTs : 0.131390E+00 0.801156E-03 + dot products : 0.290163E+01 0.176929E-01 + geodesic : 0.324430E+01 0.197823E-01 + ffm_dgemm : 0.583983E+00 0.356087E-02 + fmf_dgemm : 0.218107E+01 0.132992E-01 + m_diagonalize : 0.764663E-01 0.466258E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.313630E+00 0.191238E-02 - local pseudopotentials : 0.121188E-02 0.738952E-05 - non-local pseudopotentials : 0.350780E+01 0.213891E-01 - hartree potentials : 0.176873E-01 0.107850E-03 - ion-ion interaction : 0.240355E+01 0.146558E-01 - structure factors : 0.111560E+00 0.680245E-03 - phase factors : 0.579357E-04 0.353267E-06 - masking and packing : 0.484050E+00 0.295153E-02 - queue fft : 0.415709E+01 0.253481E-01 - queue fft (serial) : 0.217016E+01 0.132327E-01 - queue fft (message passing): 0.155240E+01 0.946587E-02 + exchange correlation : 0.314876E+00 0.191998E-02 + local pseudopotentials : 0.109291E-02 0.666409E-05 + non-local pseudopotentials : 0.350295E+01 0.213594E-01 + hartree potentials : 0.185814E-01 0.113301E-03 + ion-ion interaction : 0.241907E+01 0.147505E-01 + structure factors : 0.110223E+00 0.672093E-03 + phase factors : 0.581741E-04 0.354720E-06 + masking and packing : 0.415760E+00 0.253512E-02 + queue fft : 0.402890E+01 0.245665E-01 + queue fft (serial) : 0.215435E+01 0.131363E-01 + queue fft (message passing): 0.144384E+01 0.880393E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:47 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -202.96534592 -1.2D-01 2.20421 0.85159 0.01973 0.05652 677.8 +@ 9 -202.96534592 -1.2D-01 2.20421 0.85159 0.01973 0.05652 692.1 **************************************************** @@ -6786,7 +6793,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:47 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -6874,7 +6881,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2031026522E+03 -0.14181E-02 0.28813E+00 @@ -6886,7 +6893,7 @@ Time spent doing total step 60 -0.2031058705E+03 -0.25608E-08 0.61958E-08 70 -0.2031058705E+03 -0.96897E-09 0.10758E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:02 2011 <<< == Summary Of Results == @@ -6992,40 +6999,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213263E+00 - main loop : 0.143814E+02 - epilogue : 0.252340E-01 - total : 0.146199E+02 - cputime/step: 0.939962E-01 ( 153 evalulations, 63 linesearches) + prologue : 0.216072E+00 + main loop : 0.148445E+02 + epilogue : 0.260410E-01 + total : 0.150866E+02 + cputime/step: 0.970226E-01 ( 153 evalulations, 63 linesearches) Time spent doing total step - FFTs : 0.119888E+00 0.783579E-03 - dot products : 0.257968E+01 0.168607E-01 - geodesic : 0.296794E+01 0.193983E-01 - ffm_dgemm : 0.564459E+00 0.368927E-02 - fmf_dgemm : 0.206994E+01 0.135290E-01 - m_diagonalize : 0.713985E-01 0.466657E-03 + FFTs : 0.118902E+00 0.777137E-03 + dot products : 0.278420E+01 0.181974E-01 + geodesic : 0.299211E+01 0.195563E-01 + ffm_dgemm : 0.553726E+00 0.361912E-02 + fmf_dgemm : 0.206731E+01 0.135118E-01 + m_diagonalize : 0.721104E-01 0.471310E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.292570E+00 0.191222E-02 - local pseudopotentials : 0.389099E-03 0.254313E-05 - non-local pseudopotentials : 0.310347E+01 0.202841E-01 - hartree potentials : 0.157027E-01 0.102632E-03 - ion-ion interaction : 0.205638E+01 0.134404E-01 - structure factors : 0.104906E+00 0.685659E-03 - phase factors : 0.581741E-04 0.380223E-06 - masking and packing : 0.476712E+00 0.311576E-02 - queue fft : 0.392903E+01 0.256800E-01 - queue fft (serial) : 0.203647E+01 0.133102E-01 - queue fft (message passing): 0.148637E+01 0.971484E-02 + exchange correlation : 0.292886E+00 0.191429E-02 + local pseudopotentials : 0.411987E-03 0.269273E-05 + non-local pseudopotentials : 0.349072E+01 0.228152E-01 + hartree potentials : 0.182147E-01 0.119050E-03 + ion-ion interaction : 0.206048E+01 0.134672E-01 + structure factors : 0.110290E+00 0.720850E-03 + phase factors : 0.696182E-04 0.455021E-06 + masking and packing : 0.384701E+00 0.251438E-02 + queue fft : 0.376970E+01 0.246386E-01 + queue fft (serial) : 0.200081E+01 0.130772E-01 + queue fft (message passing): 0.136162E+01 0.889950E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:03 2011 <<< Line search: step= 1.00 grad=-2.1D-01 hess= 7.1D-02 energy= -203.105871 mode=downhill new step= 1.49 predicted energy= -203.122858 @@ -7119,7 +7126,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:03 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -7207,7 +7214,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2031188367E+03 -0.35141E-03 0.67337E-01 @@ -7218,7 +7225,7 @@ Time spent doing total step 60 -0.2031197371E+03 -0.54546E-09 0.27285E-08 70 -0.2031197371E+03 -0.43289E-09 0.29694E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:17 2011 <<< == Summary Of Results == @@ -7359,44 +7366,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212907E+00 - main loop : 0.142778E+02 - epilogue : 0.263200E-01 - total : 0.145171E+02 - cputime/step: 0.101985E+00 ( 140 evalulations, 61 linesearches) + prologue : 0.214784E+00 + main loop : 0.143890E+02 + epilogue : 0.258110E-01 + total : 0.146296E+02 + cputime/step: 0.102779E+00 ( 140 evalulations, 61 linesearches) Time spent doing total step - FFTs : 0.112712E+00 0.805088E-03 - dot products : 0.257435E+01 0.183882E-01 - geodesic : 0.306025E+01 0.218590E-01 - ffm_dgemm : 0.462002E+00 0.330001E-02 - fmf_dgemm : 0.196980E+01 0.140700E-01 - m_diagonalize : 0.682075E-01 0.487196E-03 + FFTs : 0.113639E+00 0.811708E-03 + dot products : 0.260539E+01 0.186099E-01 + geodesic : 0.309400E+01 0.221000E-01 + ffm_dgemm : 0.455300E+00 0.325214E-02 + fmf_dgemm : 0.198574E+01 0.141838E-01 + m_diagonalize : 0.695159E-01 0.496542E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.267360E+00 0.190972E-02 - local pseudopotentials : 0.104094E-02 0.743525E-05 - non-local pseudopotentials : 0.313496E+01 0.223925E-01 - hartree potentials : 0.164847E-01 0.117748E-03 - ion-ion interaction : 0.240382E+01 0.171702E-01 - structure factors : 0.105965E+00 0.756892E-03 - phase factors : 0.638962E-04 0.456401E-06 - masking and packing : 0.408329E+00 0.291664E-02 - queue fft : 0.352078E+01 0.251484E-01 - queue fft (serial) : 0.184116E+01 0.131511E-01 - queue fft (message passing): 0.131235E+01 0.937394E-02 + exchange correlation : 0.268250E+00 0.191607E-02 + local pseudopotentials : 0.110698E-02 0.790698E-05 + non-local pseudopotentials : 0.318482E+01 0.227487E-01 + hartree potentials : 0.175915E-01 0.125653E-03 + ion-ion interaction : 0.241692E+01 0.172637E-01 + structure factors : 0.105280E+00 0.751999E-03 + phase factors : 0.600815E-04 0.429153E-06 + masking and packing : 0.355774E+00 0.254124E-02 + queue fft : 0.344435E+01 0.246025E-01 + queue fft (serial) : 0.183235E+01 0.130882E-01 + queue fft (message passing): 0.124337E+01 0.888125E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:17 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -203.11973712 -1.5D-01 1.89160 0.64300 0.00954 0.03500 707.0 +@ 10 -203.11973712 -1.5D-01 1.89160 0.64300 0.00954 0.03500 721.8 **************************************************** @@ -7414,7 +7421,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:17 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -7502,7 +7509,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:47 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2032524581E+03 -0.23516E-02 0.34141E+00 @@ -7514,7 +7521,7 @@ Time spent doing total step 60 -0.2032584384E+03 -0.39946E-08 0.10656E-07 70 -0.2032584384E+03 -0.45285E-09 0.19247E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:32 2011 <<< == Summary Of Results == @@ -7620,40 +7627,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214288E+00 - main loop : 0.148180E+02 - epilogue : 0.255990E-01 - total : 0.150579E+02 - cputime/step: 0.962207E-01 ( 154 evalulations, 65 linesearches) + prologue : 0.216100E+00 + main loop : 0.150698E+02 + epilogue : 0.253170E-01 + total : 0.153113E+02 + cputime/step: 0.978561E-01 ( 154 evalulations, 65 linesearches) Time spent doing total step - FFTs : 0.118346E+00 0.768483E-03 - dot products : 0.276606E+01 0.179615E-01 - geodesic : 0.310889E+01 0.201876E-01 - ffm_dgemm : 0.573106E+00 0.372147E-02 - fmf_dgemm : 0.209964E+01 0.136340E-01 - m_diagonalize : 0.729680E-01 0.473818E-03 + FFTs : 0.120563E+00 0.782874E-03 + dot products : 0.283571E+01 0.184137E-01 + geodesic : 0.316552E+01 0.205553E-01 + ffm_dgemm : 0.567244E+00 0.368340E-02 + fmf_dgemm : 0.213256E+01 0.138478E-01 + m_diagonalize : 0.741718E-01 0.481635E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293730E+00 0.190734E-02 - local pseudopotentials : 0.424862E-03 0.275884E-05 - non-local pseudopotentials : 0.334503E+01 0.217210E-01 - hartree potentials : 0.170679E-01 0.110831E-03 - ion-ion interaction : 0.205589E+01 0.133499E-01 - structure factors : 0.109483E+00 0.710927E-03 - phase factors : 0.638962E-04 0.414910E-06 - masking and packing : 0.444984E+00 0.288951E-02 - queue fft : 0.387598E+01 0.251687E-01 - queue fft (serial) : 0.202415E+01 0.131438E-01 - queue fft (message passing): 0.144536E+01 0.938548E-02 + exchange correlation : 0.293799E+00 0.190779E-02 + local pseudopotentials : 0.412941E-03 0.268143E-05 + non-local pseudopotentials : 0.346221E+01 0.224819E-01 + hartree potentials : 0.190911E-01 0.123968E-03 + ion-ion interaction : 0.209013E+01 0.135722E-01 + structure factors : 0.109920E+00 0.713766E-03 + phase factors : 0.679493E-04 0.441229E-06 + masking and packing : 0.388021E+00 0.251962E-02 + queue fft : 0.378992E+01 0.246098E-01 + queue fft (serial) : 0.201002E+01 0.130521E-01 + queue fft (message passing): 0.136919E+01 0.889086E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:02 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:32 2011 <<< Line search: step= 1.00 grad=-1.7D-01 hess= 3.1D-02 energy= -203.258438 mode=downhill new step= 2.71 predicted energy= -203.349880 @@ -7747,7 +7754,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:02 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:32 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -7835,7 +7842,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2032784610E+03 -0.61048E-02 0.99601E+00 @@ -7849,7 +7856,7 @@ Time spent doing total step 80 -0.2032925132E+03 -0.45304E-10 0.17267E-08 90 -0.2032925132E+03 -0.22722E-09 0.74728E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:51 2011 <<< == Summary Of Results == @@ -7990,44 +7997,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213830E+00 - main loop : 0.192218E+02 - epilogue : 0.268052E-01 - total : 0.194625E+02 - cputime/step: 0.990815E-01 ( 194 evalulations, 81 linesearches) + prologue : 0.214100E+00 + main loop : 0.190150E+02 + epilogue : 0.255241E-01 + total : 0.192546E+02 + cputime/step: 0.980154E-01 ( 194 evalulations, 81 linesearches) Time spent doing total step - FFTs : 0.155795E+00 0.803065E-03 - dot products : 0.346516E+01 0.178617E-01 - geodesic : 0.418815E+01 0.215884E-01 - ffm_dgemm : 0.709684E+00 0.365817E-02 - fmf_dgemm : 0.276079E+01 0.142309E-01 - m_diagonalize : 0.918791E-01 0.473604E-03 + FFTs : 0.156432E+00 0.806353E-03 + dot products : 0.350206E+01 0.180518E-01 + geodesic : 0.402122E+01 0.207279E-01 + ffm_dgemm : 0.677699E+00 0.349329E-02 + fmf_dgemm : 0.258003E+01 0.132991E-01 + m_diagonalize : 0.910397E-01 0.469277E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371810E+00 0.191654E-02 - local pseudopotentials : 0.107622E-02 0.554753E-05 - non-local pseudopotentials : 0.408550E+01 0.210593E-01 - hartree potentials : 0.198882E-01 0.102516E-03 - ion-ion interaction : 0.298894E+01 0.154069E-01 - structure factors : 0.139712E+00 0.720165E-03 - phase factors : 0.572205E-04 0.294951E-06 - masking and packing : 0.613499E+00 0.316237E-02 - queue fft : 0.502861E+01 0.259207E-01 - queue fft (serial) : 0.259248E+01 0.133633E-01 - queue fft (message passing): 0.191386E+01 0.986524E-02 + exchange correlation : 0.370379E+00 0.190917E-02 + local pseudopotentials : 0.120997E-02 0.623698E-05 + non-local pseudopotentials : 0.417015E+01 0.214956E-01 + hartree potentials : 0.221064E-01 0.113951E-03 + ion-ion interaction : 0.306265E+01 0.157869E-01 + structure factors : 0.135863E+00 0.700324E-03 + phase factors : 0.591278E-04 0.304783E-06 + masking and packing : 0.485268E+00 0.250138E-02 + queue fft : 0.472210E+01 0.243407E-01 + queue fft (serial) : 0.253199E+01 0.130515E-01 + queue fft (message passing): 0.168697E+01 0.869570E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:52 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -203.29251318 -1.7D-01 2.33053 0.94250 0.02588 0.08756 741.5 +@ 11 -203.29251318 -1.7D-01 2.33053 0.94250 0.02588 0.08756 756.4 **************************************************** @@ -8045,7 +8052,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:52 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -8133,7 +8140,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:52 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2034215572E+03 -0.19974E-02 0.40533E+00 @@ -8146,7 +8153,7 @@ Time spent doing total step 70 -0.2034287807E+03 -0.11076E-08 0.55667E-08 80 -0.2034287807E+03 -0.63400E-09 0.97436E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:09 2011 <<< == Summary Of Results == @@ -8252,40 +8259,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213797E+00 - main loop : 0.164739E+02 - epilogue : 0.255740E-01 - total : 0.167133E+02 - cputime/step: 0.974789E-01 ( 169 evalulations, 71 linesearches) + prologue : 0.216038E+00 + main loop : 0.169611E+02 + epilogue : 0.257201E-01 + total : 0.172028E+02 + cputime/step: 0.100361E+00 ( 169 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.129302E+00 0.765102E-03 - dot products : 0.308646E+01 0.182631E-01 - geodesic : 0.358318E+01 0.212022E-01 - ffm_dgemm : 0.616933E+00 0.365049E-02 - fmf_dgemm : 0.228667E+01 0.135306E-01 - m_diagonalize : 0.792296E-01 0.468814E-03 + FFTs : 0.131904E+00 0.780498E-03 + dot products : 0.325309E+01 0.192491E-01 + geodesic : 0.366100E+01 0.216627E-01 + ffm_dgemm : 0.614355E+00 0.363524E-02 + fmf_dgemm : 0.234366E+01 0.138678E-01 + m_diagonalize : 0.801976E-01 0.474542E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.322900E+00 0.191065E-02 - local pseudopotentials : 0.386000E-03 0.228402E-05 - non-local pseudopotentials : 0.362006E+01 0.214205E-01 - hartree potentials : 0.180809E-01 0.106988E-03 - ion-ion interaction : 0.235065E+01 0.139092E-01 - structure factors : 0.121227E+00 0.717317E-03 - phase factors : 0.588894E-04 0.348458E-06 - masking and packing : 0.498507E+00 0.294975E-02 - queue fft : 0.428395E+01 0.253488E-01 - queue fft (serial) : 0.223560E+01 0.132284E-01 - queue fft (message passing): 0.160063E+01 0.947116E-02 + exchange correlation : 0.323569E+00 0.191461E-02 + local pseudopotentials : 0.418901E-03 0.247871E-05 + non-local pseudopotentials : 0.394300E+01 0.233314E-01 + hartree potentials : 0.202801E-01 0.120001E-03 + ion-ion interaction : 0.235407E+01 0.139294E-01 + structure factors : 0.125626E+00 0.743347E-03 + phase factors : 0.679493E-04 0.402067E-06 + masking and packing : 0.426277E+00 0.252235E-02 + queue fft : 0.417282E+01 0.246912E-01 + queue fft (serial) : 0.220952E+01 0.130741E-01 + queue fft (message passing): 0.151436E+01 0.896071E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:09 2011 <<< Line search: step= 1.00 grad=-2.6D-01 hess= 1.2D-01 energy= -203.428781 mode=accept new step= 1.00 predicted energy= -203.428781 @@ -8379,7 +8386,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:09 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -8467,12 +8474,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2034287807E+03 -0.37523E-09 0.11879E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:10 2011 <<< == Summary Of Results == @@ -8613,44 +8620,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214235E+00 - main loop : 0.113516E+01 - epilogue : 0.247891E-01 - total : 0.137418E+01 - cputime/step: 0.283790E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.214529E+00 + main loop : 0.115604E+01 + epilogue : 0.259368E-01 + total : 0.139651E+01 + cputime/step: 0.289011E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.848651E-02 0.212163E-02 - dot products : 0.102676E+00 0.256689E-01 - geodesic : 0.294409E-01 0.736022E-02 - ffm_dgemm : 0.858116E-02 0.214529E-02 - fmf_dgemm : 0.261283E-01 0.653207E-02 - m_diagonalize : 0.225902E-02 0.564754E-03 + FFTs : 0.911736E-02 0.227934E-02 + dot products : 0.103033E+00 0.257581E-01 + geodesic : 0.334671E-01 0.836676E-02 + ffm_dgemm : 0.872684E-02 0.218171E-02 + fmf_dgemm : 0.299072E-01 0.747681E-02 + m_diagonalize : 0.240302E-02 0.600755E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.763822E-02 0.190955E-02 - local pseudopotentials : 0.108123E-02 0.270307E-03 - non-local pseudopotentials : 0.197748E+00 0.494371E-01 - hartree potentials : 0.526190E-03 0.131547E-03 - ion-ion interaction : 0.649754E+00 0.162439E+00 - structure factors : 0.112331E-01 0.280827E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.228043E-01 0.570107E-02 - queue fft : 0.981929E-01 0.245482E-01 - queue fft (serial) : 0.518963E-01 0.129741E-01 - queue fft (message passing): 0.359545E-01 0.898862E-02 + exchange correlation : 0.768471E-02 0.192118E-02 + local pseudopotentials : 0.108218E-02 0.270545E-03 + non-local pseudopotentials : 0.199265E+00 0.498163E-01 + hartree potentials : 0.558138E-03 0.139534E-03 + ion-ion interaction : 0.654111E+00 0.163528E+00 + structure factors : 0.114074E-01 0.285184E-02 + phase factors : 0.607967E-04 0.151992E-04 + masking and packing : 0.223908E-01 0.559771E-02 + queue fft : 0.998650E-01 0.249662E-01 + queue fft (serial) : 0.522327E-01 0.130582E-01 + queue fft (message passing): 0.366285E-01 0.915712E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:10 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -203.42878068 -1.4D-01 1.85623 0.58190 0.00618 0.01681 759.6 +@ 12 -203.42878068 -1.4D-01 1.85623 0.58190 0.00618 0.01681 775.0 **************************************************** @@ -8668,7 +8675,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:10 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -8756,7 +8763,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035169968E+03 -0.12077E-02 0.22974E+00 @@ -8769,7 +8776,7 @@ Time spent doing total step 70 -0.2035214069E+03 -0.57394E-09 0.25561E-08 80 -0.2035214069E+03 -0.15909E-09 0.41224E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:27 2011 <<< == Summary Of Results == @@ -8875,40 +8882,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212889E+00 - main loop : 0.164495E+02 - epilogue : 0.261641E-01 - total : 0.166886E+02 - cputime/step: 0.967619E-01 ( 170 evalulations, 71 linesearches) + prologue : 0.216313E+00 + main loop : 0.168628E+02 + epilogue : 0.274210E-01 + total : 0.171066E+02 + cputime/step: 0.991931E-01 ( 170 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.133065E+00 0.782735E-03 - dot products : 0.301739E+01 0.177493E-01 - geodesic : 0.353041E+01 0.207671E-01 - ffm_dgemm : 0.622108E+00 0.365946E-02 - fmf_dgemm : 0.236610E+01 0.139182E-01 - m_diagonalize : 0.789855E-01 0.464620E-03 + FFTs : 0.133523E+00 0.785432E-03 + dot products : 0.316326E+01 0.186074E-01 + geodesic : 0.355511E+01 0.209124E-01 + ffm_dgemm : 0.615502E+00 0.362060E-02 + fmf_dgemm : 0.235380E+01 0.138459E-01 + m_diagonalize : 0.805619E-01 0.473893E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.325058E+00 0.191210E-02 - local pseudopotentials : 0.409126E-03 0.240663E-05 - non-local pseudopotentials : 0.360487E+01 0.212051E-01 - hartree potentials : 0.186522E-01 0.109719E-03 - ion-ion interaction : 0.235490E+01 0.138523E-01 - structure factors : 0.122275E+00 0.719263E-03 - phase factors : 0.569820E-04 0.335188E-06 - masking and packing : 0.511550E+00 0.300912E-02 - queue fft : 0.433482E+01 0.254989E-01 - queue fft (serial) : 0.225286E+01 0.132521E-01 - queue fft (message passing): 0.163093E+01 0.959372E-02 + exchange correlation : 0.324895E+00 0.191115E-02 + local pseudopotentials : 0.394106E-03 0.231827E-05 + non-local pseudopotentials : 0.387054E+01 0.227679E-01 + hartree potentials : 0.209434E-01 0.123196E-03 + ion-ion interaction : 0.240467E+01 0.141451E-01 + structure factors : 0.124358E+00 0.731519E-03 + phase factors : 0.607967E-04 0.357628E-06 + masking and packing : 0.429528E+00 0.252663E-02 + queue fft : 0.419251E+01 0.246618E-01 + queue fft (serial) : 0.221915E+01 0.130538E-01 + queue fft (message passing): 0.151977E+01 0.893979E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:27 2011 <<< Line search: step= 1.00 grad=-1.4D-01 hess= 4.6D-02 energy= -203.521407 mode=downhill new step= 1.52 predicted energy= -203.533526 @@ -9002,7 +9009,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:27 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -9090,7 +9097,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:56 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:28 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035317050E+03 -0.30921E-03 0.61174E-01 @@ -9101,7 +9108,7 @@ Time spent doing total step 60 -0.2035327571E+03 -0.90132E-09 0.17813E-08 70 -0.2035327571E+03 -0.85819E-09 0.59056E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:42 2011 <<< == Summary Of Results == @@ -9242,44 +9249,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214367E+00 - main loop : 0.145515E+02 - epilogue : 0.246620E-01 - total : 0.147905E+02 - cputime/step: 0.100355E+00 ( 145 evalulations, 62 linesearches) + prologue : 0.213224E+00 + main loop : 0.147838E+02 + epilogue : 0.264711E-01 + total : 0.150235E+02 + cputime/step: 0.101957E+00 ( 145 evalulations, 62 linesearches) Time spent doing total step - FFTs : 0.116594E+00 0.804095E-03 - dot products : 0.260633E+01 0.179747E-01 - geodesic : 0.317492E+01 0.218960E-01 - ffm_dgemm : 0.471497E+00 0.325170E-02 - fmf_dgemm : 0.201779E+01 0.139158E-01 - m_diagonalize : 0.689375E-01 0.475431E-03 + FFTs : 0.119491E+00 0.824077E-03 + dot products : 0.269970E+01 0.186186E-01 + geodesic : 0.319650E+01 0.220449E-01 + ffm_dgemm : 0.460563E+00 0.317630E-02 + fmf_dgemm : 0.201513E+01 0.138975E-01 + m_diagonalize : 0.693216E-01 0.478080E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.277697E+00 0.191515E-02 - local pseudopotentials : 0.106311E-02 0.733178E-05 - non-local pseudopotentials : 0.310611E+01 0.214214E-01 - hartree potentials : 0.161052E-01 0.111070E-03 - ion-ion interaction : 0.240358E+01 0.165764E-01 - structure factors : 0.104662E+00 0.721810E-03 - phase factors : 0.579357E-04 0.399557E-06 - masking and packing : 0.434722E+00 0.299808E-02 - queue fft : 0.368766E+01 0.254321E-01 - queue fft (serial) : 0.192132E+01 0.132505E-01 - queue fft (message passing): 0.138301E+01 0.953801E-02 + exchange correlation : 0.276680E+00 0.190814E-02 + local pseudopotentials : 0.122595E-02 0.845482E-05 + non-local pseudopotentials : 0.328258E+01 0.226385E-01 + hartree potentials : 0.177646E-01 0.122514E-03 + ion-ion interaction : 0.245984E+01 0.169644E-01 + structure factors : 0.107701E+00 0.742766E-03 + phase factors : 0.588894E-04 0.406134E-06 + masking and packing : 0.367661E+00 0.253559E-02 + queue fft : 0.355057E+01 0.244867E-01 + queue fft (serial) : 0.188860E+01 0.130248E-01 + queue fft (message passing): 0.127875E+01 0.881900E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:43 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -203.53275707 -1.0D-01 1.28019 0.55070 0.00827 0.01784 791.1 +@ 13 -203.53275707 -1.0D-01 1.28019 0.55070 0.00827 0.01784 807.2 **************************************************** @@ -9297,7 +9304,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:43 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -9385,7 +9392,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035906405E+03 -0.21768E-02 0.32678E+00 @@ -9418,7 +9425,7 @@ Time spent doing total step 210 -0.2036082011E+03 -0.16505E-08 0.30512E-08 220 -0.2036082011E+03 -0.81327E-09 0.13386E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:34 2011 <<< == Summary Of Results == @@ -9524,40 +9531,40 @@ mu = ( -0.0521, 0.1530, -0.0908 ) au == Timing == cputime in seconds - prologue : 0.212543E+00 - main loop : 0.511986E+02 - epilogue : 0.301838E-01 - total : 0.514413E+02 - cputime/step: 0.929194E-01 ( 551 evalulations, 213 linesearches) + prologue : 0.214850E+00 + main loop : 0.518123E+02 + epilogue : 0.280361E-01 + total : 0.520552E+02 + cputime/step: 0.940333E-01 ( 551 evalulations, 213 linesearches) Time spent doing total step - FFTs : 0.426080E+00 0.773285E-03 - dot products : 0.990078E+01 0.179688E-01 - geodesic : 0.108534E+02 0.196976E-01 - ffm_dgemm : 0.218969E+01 0.397403E-02 - fmf_dgemm : 0.705157E+01 0.127978E-01 - m_diagonalize : 0.233328E+00 0.423463E-03 + FFTs : 0.426125E+00 0.773367E-03 + dot products : 0.101932E+02 0.184995E-01 + geodesic : 0.108930E+02 0.197695E-01 + ffm_dgemm : 0.214519E+01 0.389326E-02 + fmf_dgemm : 0.704023E+01 0.127772E-01 + m_diagonalize : 0.235118E+00 0.426712E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.105315E+01 0.191135E-02 - local pseudopotentials : 0.394821E-03 0.716554E-06 - non-local pseudopotentials : 0.113326E+02 0.205673E-01 - hartree potentials : 0.555739E-01 0.100860E-03 - ion-ion interaction : 0.646525E+01 0.117337E-01 - structure factors : 0.357279E+00 0.648419E-03 - phase factors : 0.610352E-04 0.110772E-06 - masking and packing : 0.163636E+01 0.296979E-02 - queue fft : 0.140503E+02 0.254997E-01 - queue fft (serial) : 0.728731E+01 0.132256E-01 - queue fft (message passing): 0.529647E+01 0.961246E-02 + exchange correlation : 0.105357E+01 0.191210E-02 + local pseudopotentials : 0.389099E-03 0.706169E-06 + non-local pseudopotentials : 0.119529E+02 0.216930E-01 + hartree potentials : 0.610139E-01 0.110733E-03 + ion-ion interaction : 0.653083E+01 0.118527E-01 + structure factors : 0.360641E+00 0.654521E-03 + phase factors : 0.591278E-04 0.107310E-06 + masking and packing : 0.136269E+01 0.247313E-02 + queue fft : 0.135215E+02 0.245399E-01 + queue fft (serial) : 0.720513E+01 0.130765E-01 + queue fft (message passing): 0.486499E+01 0.882938E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:02 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:35 2011 <<< Line search: step= 1.00 grad=-1.2D-01 hess= 4.5D-02 energy= -203.608201 mode=downhill new step= 1.34 predicted energy= -203.613331 @@ -9651,7 +9658,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:02 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:35 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -9739,7 +9746,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:03 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035998015E+03 -0.24625E-03 0.37483E-01 @@ -9750,7 +9757,7 @@ Time spent doing total step 60 -0.2036005725E+03 -0.35692E-08 0.15326E-07 70 -0.2036005725E+03 -0.97355E-09 0.47976E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:49 2011 <<< == Summary Of Results == @@ -9891,44 +9898,44 @@ Translation force removed: ( 0.00181 -0.00020 0.00196) == Timing == cputime in seconds - prologue : 0.214996E+00 - main loop : 0.148344E+02 - epilogue : 0.284739E-01 - total : 0.150779E+02 - cputime/step: 0.101606E+00 ( 146 evalulations, 65 linesearches) + prologue : 0.214563E+00 + main loop : 0.151689E+02 + epilogue : 0.261869E-01 + total : 0.154096E+02 + cputime/step: 0.103896E+00 ( 146 evalulations, 65 linesearches) Time spent doing total step - FFTs : 0.118570E+00 0.812124E-03 - dot products : 0.267189E+01 0.183006E-01 - geodesic : 0.323580E+01 0.221630E-01 - ffm_dgemm : 0.497746E+00 0.340922E-02 - fmf_dgemm : 0.212332E+01 0.145433E-01 - m_diagonalize : 0.712659E-01 0.488123E-03 + FFTs : 0.120057E+00 0.822307E-03 + dot products : 0.278860E+01 0.191000E-01 + geodesic : 0.326536E+01 0.223655E-01 + ffm_dgemm : 0.485598E+00 0.332602E-02 + fmf_dgemm : 0.213280E+01 0.146082E-01 + m_diagonalize : 0.724046E-01 0.495922E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279124E+00 0.191181E-02 - local pseudopotentials : 0.129080E-02 0.884108E-05 - non-local pseudopotentials : 0.323634E+01 0.221667E-01 - hartree potentials : 0.172691E-01 0.118282E-03 - ion-ion interaction : 0.240303E+01 0.164591E-01 - structure factors : 0.109242E+00 0.748234E-03 - phase factors : 0.560284E-04 0.383756E-06 - masking and packing : 0.434848E+00 0.297841E-02 - queue fft : 0.369890E+01 0.253349E-01 - queue fft (serial) : 0.192578E+01 0.131903E-01 - queue fft (message passing): 0.138715E+01 0.950105E-02 + exchange correlation : 0.278908E+00 0.191033E-02 + local pseudopotentials : 0.109625E-02 0.750855E-05 + non-local pseudopotentials : 0.346753E+01 0.237502E-01 + hartree potentials : 0.188031E-01 0.128788E-03 + ion-ion interaction : 0.245049E+01 0.167842E-01 + structure factors : 0.110494E+00 0.756809E-03 + phase factors : 0.669956E-04 0.458874E-06 + masking and packing : 0.371883E+00 0.254714E-02 + queue fft : 0.359019E+01 0.245903E-01 + queue fft (serial) : 0.190310E+01 0.130349E-01 + queue fft (message passing): 0.130106E+01 0.891139E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:50 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -203.60057253 -6.8D-02 1.35396 0.54033 0.01176 0.03567 857.6 +@ 14 -203.60057253 -6.8D-02 1.35396 0.54033 0.01176 0.03567 874.7 **************************************************** @@ -9946,7 +9953,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:50 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -10034,7 +10041,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2036630779E+03 -0.11911E-02 0.16647E+00 @@ -10047,7 +10054,7 @@ Time spent doing total step 70 -0.2036663119E+03 -0.70872E-09 0.32791E-08 80 -0.2036663119E+03 -0.82669E-09 0.12517E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:06 2011 <<< == Summary Of Results == @@ -10153,40 +10160,40 @@ mu = ( -0.0474, 0.1226, -0.0724 ) au == Timing == cputime in seconds - prologue : 0.215308E+00 - main loop : 0.163443E+02 - epilogue : 0.254791E-01 - total : 0.165851E+02 - cputime/step: 0.955810E-01 ( 171 evalulations, 71 linesearches) + prologue : 0.216517E+00 + main loop : 0.163378E+02 + epilogue : 0.275052E-01 + total : 0.165818E+02 + cputime/step: 0.955428E-01 ( 171 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.133582E+00 0.781183E-03 - dot products : 0.298061E+01 0.174305E-01 - geodesic : 0.345122E+01 0.201826E-01 - ffm_dgemm : 0.621318E+00 0.363344E-02 - fmf_dgemm : 0.233915E+01 0.136792E-01 - m_diagonalize : 0.781722E-01 0.457147E-03 + FFTs : 0.132742E+00 0.776269E-03 + dot products : 0.302078E+01 0.176654E-01 + geodesic : 0.341562E+01 0.199744E-01 + ffm_dgemm : 0.607691E+00 0.355375E-02 + fmf_dgemm : 0.229832E+01 0.134405E-01 + m_diagonalize : 0.782578E-01 0.457648E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.327019E+00 0.191239E-02 - local pseudopotentials : 0.452042E-03 0.264352E-05 - non-local pseudopotentials : 0.356442E+01 0.208445E-01 - hartree potentials : 0.186653E-01 0.109154E-03 - ion-ion interaction : 0.234990E+01 0.137421E-01 - structure factors : 0.120746E+00 0.706118E-03 - phase factors : 0.569820E-04 0.333228E-06 - masking and packing : 0.508633E+00 0.297446E-02 - queue fft : 0.433890E+01 0.253737E-01 - queue fft (serial) : 0.226149E+01 0.132251E-01 - queue fft (message passing): 0.162582E+01 0.950770E-02 + exchange correlation : 0.327591E+00 0.191574E-02 + local pseudopotentials : 0.427008E-03 0.249712E-05 + non-local pseudopotentials : 0.366068E+01 0.214075E-01 + hartree potentials : 0.193772E-01 0.113317E-03 + ion-ion interaction : 0.235400E+01 0.137661E-01 + structure factors : 0.119847E+00 0.700857E-03 + phase factors : 0.619888E-04 0.362508E-06 + masking and packing : 0.430366E+00 0.251676E-02 + queue fft : 0.418901E+01 0.244971E-01 + queue fft (serial) : 0.223924E+01 0.130950E-01 + queue fft (message passing): 0.150604E+01 0.880723E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:07 2011 <<< Line search: step= 1.00 grad=-9.8D-02 hess= 3.2D-02 energy= -203.666312 mode=downhill new step= 1.53 predicted energy= -203.675316 @@ -10280,7 +10287,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:07 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -10368,7 +10375,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2036789403E+03 -0.30525E-03 0.50678E-01 @@ -10379,7 +10386,7 @@ Time spent doing total step 60 -0.2036797049E+03 -0.73458E-08 0.26307E-07 70 -0.2036797050E+03 -0.89600E-09 0.90721E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:22 2011 <<< == Summary Of Results == @@ -10520,44 +10527,44 @@ Translation force removed: ( 0.00130 -0.00044 0.00180) == Timing == cputime in seconds - prologue : 0.213828E+00 - main loop : 0.154076E+02 - epilogue : 0.264440E-01 - total : 0.156478E+02 - cputime/step: 0.100049E+00 ( 154 evalulations, 67 linesearches) + prologue : 0.214468E+00 + main loop : 0.159152E+02 + epilogue : 0.257602E-01 + total : 0.161555E+02 + cputime/step: 0.103346E+00 ( 154 evalulations, 67 linesearches) Time spent doing total step - FFTs : 0.121921E+00 0.791694E-03 - dot products : 0.282988E+01 0.183758E-01 - geodesic : 0.342349E+01 0.222304E-01 - ffm_dgemm : 0.506146E+00 0.328666E-02 - fmf_dgemm : 0.216798E+01 0.140778E-01 - m_diagonalize : 0.728931E-01 0.473332E-03 + FFTs : 0.124696E+00 0.809714E-03 + dot products : 0.299523E+01 0.194495E-01 + geodesic : 0.351142E+01 0.228014E-01 + ffm_dgemm : 0.503048E+00 0.326655E-02 + fmf_dgemm : 0.222571E+01 0.144527E-01 + m_diagonalize : 0.752592E-01 0.488696E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294626E+00 0.191315E-02 - local pseudopotentials : 0.127196E-02 0.825950E-05 - non-local pseudopotentials : 0.336080E+01 0.218234E-01 - hartree potentials : 0.176337E-01 0.114504E-03 - ion-ion interaction : 0.240389E+01 0.156097E-01 - structure factors : 0.109823E+00 0.713136E-03 - phase factors : 0.588894E-04 0.382399E-06 - masking and packing : 0.445477E+00 0.289271E-02 - queue fft : 0.386938E+01 0.251258E-01 - queue fft (serial) : 0.202906E+01 0.131757E-01 - queue fft (message passing): 0.143782E+01 0.933651E-02 + exchange correlation : 0.295481E+00 0.191871E-02 + local pseudopotentials : 0.115514E-02 0.750090E-05 + non-local pseudopotentials : 0.366684E+01 0.238107E-01 + hartree potentials : 0.197856E-01 0.128478E-03 + ion-ion interaction : 0.241611E+01 0.156890E-01 + structure factors : 0.114480E+00 0.743375E-03 + phase factors : 0.572205E-04 0.371561E-06 + masking and packing : 0.390108E+00 0.253317E-02 + queue fft : 0.380319E+01 0.246960E-01 + queue fft (serial) : 0.201506E+01 0.130848E-01 + queue fft (message passing): 0.137859E+01 0.895187E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:23 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -203.67970496 -7.9D-02 1.21515 0.41556 0.00879 0.03831 889.9 +@ 15 -203.67970496 -7.9D-02 1.21515 0.41556 0.00879 0.03831 907.4 **************************************************** @@ -10575,7 +10582,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:23 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -10663,7 +10670,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:50 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2037373839E+03 -0.20189E-02 0.25608E+00 @@ -10676,7 +10683,7 @@ Time spent doing total step 70 -0.2037441605E+03 -0.31457E-08 0.14724E-07 80 -0.2037441605E+03 -0.77988E-09 0.11022E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:40 2011 <<< == Summary Of Results == @@ -10782,40 +10789,40 @@ mu = ( -0.0115, 0.1041, -0.0383 ) au == Timing == cputime in seconds - prologue : 0.215324E+00 - main loop : 0.168521E+02 - epilogue : 0.265710E-01 - total : 0.170940E+02 - cputime/step: 0.957507E-01 ( 176 evalulations, 74 linesearches) + prologue : 0.216249E+00 + main loop : 0.174157E+02 + epilogue : 0.256901E-01 + total : 0.176576E+02 + cputime/step: 0.989527E-01 ( 176 evalulations, 74 linesearches) Time spent doing total step - FFTs : 0.136388E+00 0.774934E-03 - dot products : 0.311655E+01 0.177077E-01 - geodesic : 0.361384E+01 0.205332E-01 - ffm_dgemm : 0.645785E+00 0.366923E-02 - fmf_dgemm : 0.240312E+01 0.136541E-01 - m_diagonalize : 0.809000E-01 0.459659E-03 + FFTs : 0.139127E+00 0.790494E-03 + dot products : 0.329793E+01 0.187383E-01 + geodesic : 0.369844E+01 0.210139E-01 + ffm_dgemm : 0.637055E+00 0.361963E-02 + fmf_dgemm : 0.245664E+01 0.139582E-01 + m_diagonalize : 0.825033E-01 0.468769E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336273E+00 0.191064E-02 - local pseudopotentials : 0.382185E-03 0.217151E-05 - non-local pseudopotentials : 0.368657E+01 0.209464E-01 - hartree potentials : 0.197074E-01 0.111974E-03 - ion-ion interaction : 0.235027E+01 0.133538E-01 - structure factors : 0.121669E+00 0.691303E-03 - phase factors : 0.560284E-04 0.318343E-06 - masking and packing : 0.520985E+00 0.296014E-02 - queue fft : 0.446267E+01 0.253561E-01 - queue fft (serial) : 0.232462E+01 0.132081E-01 - queue fft (message passing): 0.167225E+01 0.950139E-02 + exchange correlation : 0.335903E+00 0.190854E-02 + local pseudopotentials : 0.395775E-03 0.224872E-05 + non-local pseudopotentials : 0.404059E+01 0.229579E-01 + hartree potentials : 0.228858E-01 0.130033E-03 + ion-ion interaction : 0.241207E+01 0.137050E-01 + structure factors : 0.127264E+00 0.723090E-03 + phase factors : 0.610352E-04 0.346791E-06 + masking and packing : 0.444443E+00 0.252524E-02 + queue fft : 0.434110E+01 0.246653E-01 + queue fft (serial) : 0.229284E+01 0.130275E-01 + queue fft (message passing): 0.157710E+01 0.896077E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:40 2011 <<< Line search: step= 1.00 grad=-7.4D-02 hess= 9.4D-03 energy= -203.744160 mode=downhill new step= 3.94 predicted energy= -203.824996 @@ -10909,7 +10916,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:40 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -10997,7 +11004,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2037335707E+03 -0.15508E-01 0.22120E+01 @@ -11030,7 +11037,7 @@ Time spent doing total step 210 -0.2037735325E+03 -0.26739E-08 0.52881E-08 220 -0.2037735325E+03 -0.91188E-09 0.13643E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:32 2011 <<< == Summary Of Results == @@ -11171,44 +11178,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.215413E+00 - main loop : 0.515994E+02 - epilogue : 0.257621E-01 - total : 0.518406E+02 - cputime/step: 0.938172E-01 ( 550 evalulations, 215 linesearches) + prologue : 0.213374E+00 + main loop : 0.521524E+02 + epilogue : 0.259340E-01 + total : 0.523917E+02 + cputime/step: 0.948226E-01 ( 550 evalulations, 215 linesearches) Time spent doing total step - FFTs : 0.426821E+00 0.776038E-03 - dot products : 0.100069E+02 0.181943E-01 - geodesic : 0.109755E+02 0.199554E-01 - ffm_dgemm : 0.220024E+01 0.400044E-02 - fmf_dgemm : 0.705571E+01 0.128286E-01 - m_diagonalize : 0.236278E+00 0.429596E-03 + FFTs : 0.432191E+00 0.785802E-03 + dot products : 0.102184E+02 0.185789E-01 + geodesic : 0.109668E+02 0.199397E-01 + ffm_dgemm : 0.214043E+01 0.389169E-02 + fmf_dgemm : 0.700358E+01 0.127338E-01 + m_diagonalize : 0.238767E+00 0.434122E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.105336E+01 0.191520E-02 - local pseudopotentials : 0.125504E-02 0.228188E-05 - non-local pseudopotentials : 0.113970E+02 0.207218E-01 - hartree potentials : 0.555739E-01 0.101044E-03 - ion-ion interaction : 0.678618E+01 0.123385E-01 - structure factors : 0.356907E+00 0.648922E-03 - phase factors : 0.572205E-04 0.104037E-06 - masking and packing : 0.159959E+01 0.290835E-02 - queue fft : 0.139138E+02 0.252978E-01 - queue fft (serial) : 0.725347E+01 0.131881E-01 - queue fft (message passing): 0.521114E+01 0.947480E-02 + exchange correlation : 0.105162E+01 0.191204E-02 + local pseudopotentials : 0.109196E-02 0.198538E-05 + non-local pseudopotentials : 0.119276E+02 0.216866E-01 + hartree potentials : 0.607579E-01 0.110469E-03 + ion-ion interaction : 0.691718E+01 0.125767E-01 + structure factors : 0.362102E+00 0.658366E-03 + phase factors : 0.610352E-04 0.110973E-06 + masking and packing : 0.135710E+01 0.246746E-02 + queue fft : 0.134522E+02 0.244586E-01 + queue fft (serial) : 0.717782E+01 0.130506E-01 + queue fft (message passing): 0.483613E+01 0.879297E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:33 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -203.77353247 -9.4D-02 2.71109 1.03799 0.02158 0.05282 958.8 +@ 16 -203.77353247 -9.4D-02 2.71109 1.03799 0.02158 0.05282 977.5 **************************************************** @@ -11226,7 +11233,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:33 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -11314,7 +11321,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2039158923E+03 -0.11918E-02 0.27547E+00 @@ -11325,7 +11332,7 @@ Time spent doing total step 50 -0.2039182821E+03 -0.62422E-08 0.89806E-08 60 -0.2039182821E+03 -0.56515E-09 0.92016E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:46 2011 <<< == Summary Of Results == @@ -11431,40 +11438,40 @@ mu = ( 0.0001, 0.0003, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214836E+00 - main loop : 0.130224E+02 - epilogue : 0.254970E-01 - total : 0.132628E+02 - cputime/step: 0.936866E-01 ( 139 evalulations, 58 linesearches) + prologue : 0.214737E+00 + main loop : 0.134153E+02 + epilogue : 0.258560E-01 + total : 0.136559E+02 + cputime/step: 0.965129E-01 ( 139 evalulations, 58 linesearches) Time spent doing total step - FFTs : 0.109485E+00 0.787665E-03 - dot products : 0.236864E+01 0.170406E-01 - geodesic : 0.266583E+01 0.191786E-01 - ffm_dgemm : 0.521121E+00 0.374907E-02 - fmf_dgemm : 0.189307E+01 0.136192E-01 - m_diagonalize : 0.647156E-01 0.465580E-03 + FFTs : 0.109682E+00 0.789081E-03 + dot products : 0.250894E+01 0.180500E-01 + geodesic : 0.269768E+01 0.194078E-01 + ffm_dgemm : 0.513633E+00 0.369520E-02 + fmf_dgemm : 0.190411E+01 0.136987E-01 + m_diagonalize : 0.653129E-01 0.469877E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.266087E+00 0.191429E-02 - local pseudopotentials : 0.519037E-03 0.373408E-05 - non-local pseudopotentials : 0.287595E+01 0.206903E-01 - hartree potentials : 0.150506E-01 0.108278E-03 - ion-ion interaction : 0.176351E+01 0.126871E-01 - structure factors : 0.933809E-01 0.671805E-03 - phase factors : 0.588894E-04 0.423665E-06 - masking and packing : 0.417698E+00 0.300502E-02 - queue fft : 0.352752E+01 0.253779E-01 - queue fft (serial) : 0.183746E+01 0.132191E-01 - queue fft (message passing): 0.132326E+01 0.951982E-02 + exchange correlation : 0.265024E+00 0.190665E-02 + local pseudopotentials : 0.395060E-03 0.284216E-05 + non-local pseudopotentials : 0.316589E+01 0.227762E-01 + hartree potentials : 0.170217E-01 0.122458E-03 + ion-ion interaction : 0.180902E+01 0.130145E-01 + structure factors : 0.979757E-01 0.704861E-03 + phase factors : 0.610352E-04 0.439102E-06 + masking and packing : 0.349573E+00 0.251491E-02 + queue fft : 0.340838E+01 0.245207E-01 + queue fft (serial) : 0.180677E+01 0.129983E-01 + queue fft (message passing): 0.123360E+01 0.887480E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:46 2011 <<< Line search: step= 1.00 grad=-2.2D-01 hess= 7.5D-02 energy= -203.918282 mode=downhill new step= 1.46 predicted energy= -203.934311 @@ -11558,7 +11565,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:46 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -11646,7 +11653,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2039324225E+03 -0.27298E-03 0.57105E-01 @@ -11656,7 +11663,7 @@ Time spent doing total step 50 -0.2039329832E+03 -0.18573E-08 0.36806E-08 60 -0.2039329832E+03 -0.80670E-09 0.39789E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:59 2011 <<< == Summary Of Results == @@ -11797,44 +11804,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213184E+00 - main loop : 0.121494E+02 - epilogue : 0.253851E-01 - total : 0.123880E+02 - cputime/step: 0.100409E+00 ( 121 evalulations, 52 linesearches) + prologue : 0.214381E+00 + main loop : 0.124197E+02 + epilogue : 0.261781E-01 + total : 0.126602E+02 + cputime/step: 0.102642E+00 ( 121 evalulations, 52 linesearches) Time spent doing total step - FFTs : 0.988381E-01 0.816844E-03 - dot products : 0.211383E+01 0.174697E-01 - geodesic : 0.246805E+01 0.203971E-01 - ffm_dgemm : 0.394361E+00 0.325918E-02 - fmf_dgemm : 0.168511E+01 0.139266E-01 - m_diagonalize : 0.574625E-01 0.474896E-03 + FFTs : 0.995197E-01 0.822477E-03 + dot products : 0.220846E+01 0.182517E-01 + geodesic : 0.251363E+01 0.207738E-01 + ffm_dgemm : 0.389246E+00 0.321691E-02 + fmf_dgemm : 0.171236E+01 0.141517E-01 + m_diagonalize : 0.589461E-01 0.487158E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.231596E+00 0.191402E-02 - local pseudopotentials : 0.103593E-02 0.856139E-05 - non-local pseudopotentials : 0.265439E+01 0.219371E-01 - hartree potentials : 0.136740E-01 0.113008E-03 - ion-ion interaction : 0.211082E+01 0.174448E-01 - structure factors : 0.905282E-01 0.748167E-03 - phase factors : 0.598431E-04 0.494571E-06 - masking and packing : 0.361042E+00 0.298382E-02 - queue fft : 0.305943E+01 0.252845E-01 - queue fft (serial) : 0.159616E+01 0.131914E-01 - queue fft (message passing): 0.114449E+01 0.945861E-02 + exchange correlation : 0.232138E+00 0.191850E-02 + local pseudopotentials : 0.111914E-02 0.924906E-05 + non-local pseudopotentials : 0.282988E+01 0.233875E-01 + hartree potentials : 0.146379E-01 0.120975E-03 + ion-ion interaction : 0.212266E+01 0.175426E-01 + structure factors : 0.922403E-01 0.762317E-03 + phase factors : 0.619888E-04 0.512304E-06 + masking and packing : 0.314312E+00 0.259762E-02 + queue fft : 0.299164E+01 0.247243E-01 + queue fft (serial) : 0.158798E+01 0.131238E-01 + queue fft (message passing): 0.108484E+01 0.896558E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:59 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -203.93298317 -1.6D-01 1.12043 0.42769 0.00799 0.01809 984.5 +@ 17 -203.93298317 -1.6D-01 1.12043 0.42769 0.00799 0.01809 1003.8 Restricting overall step due to large component. alpha= 0.95 @@ -11853,7 +11860,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:59 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -11941,7 +11948,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:25 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2037932219E+03 -0.18060E-01 0.29658E+01 @@ -11953,7 +11960,7 @@ Time spent doing total step 60 -0.2038273756E+03 -0.75664E-09 0.12014E-08 70 -0.2038273756E+03 -0.23844E-09 0.29850E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:15 2011 <<< == Summary Of Results == @@ -12059,40 +12066,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212917E+00 - main loop : 0.142049E+02 - epilogue : 0.252900E-01 - total : 0.144431E+02 - cputime/step: 0.953346E-01 ( 149 evalulations, 61 linesearches) + prologue : 0.216691E+00 + main loop : 0.153516E+02 + epilogue : 0.256460E-01 + total : 0.155939E+02 + cputime/step: 0.103031E+00 ( 149 evalulations, 61 linesearches) Time spent doing total step - FFTs : 0.116007E+00 0.778569E-03 - dot products : 0.260250E+01 0.174664E-01 - geodesic : 0.291137E+01 0.195394E-01 - ffm_dgemm : 0.543937E+00 0.365058E-02 - fmf_dgemm : 0.197227E+01 0.132367E-01 - m_diagonalize : 0.675957E-01 0.453663E-03 + FFTs : 0.117787E+00 0.790519E-03 + dot products : 0.298897E+01 0.200602E-01 + geodesic : 0.309022E+01 0.207397E-01 + ffm_dgemm : 0.549576E+00 0.368843E-02 + fmf_dgemm : 0.211059E+01 0.141650E-01 + m_diagonalize : 0.701478E-01 0.470790E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.284915E+00 0.191218E-02 - local pseudopotentials : 0.458002E-03 0.307384E-05 - non-local pseudopotentials : 0.314706E+01 0.211212E-01 - hartree potentials : 0.154767E-01 0.103870E-03 - ion-ion interaction : 0.205619E+01 0.137999E-01 - structure factors : 0.105743E+00 0.709686E-03 - phase factors : 0.591278E-04 0.396831E-06 - masking and packing : 0.447556E+00 0.300373E-02 - queue fft : 0.379055E+01 0.254400E-01 - queue fft (serial) : 0.197302E+01 0.132417E-01 - queue fft (message passing): 0.142245E+01 0.954662E-02 + exchange correlation : 0.285448E+00 0.191576E-02 + local pseudopotentials : 0.404119E-03 0.271221E-05 + non-local pseudopotentials : 0.383571E+01 0.257430E-01 + hartree potentials : 0.196085E-01 0.131601E-03 + ion-ion interaction : 0.206380E+01 0.138510E-01 + structure factors : 0.117546E+00 0.788898E-03 + phase factors : 0.619888E-04 0.416032E-06 + masking and packing : 0.381824E+00 0.256257E-02 + queue fft : 0.373813E+01 0.250881E-01 + queue fft (serial) : 0.194873E+01 0.130787E-01 + queue fft (message passing): 0.138410E+01 0.928926E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:15 2011 <<< Line search: step= 0.95 grad=-3.3D-01 hess= 4.6D-01 energy= -203.827376 mode=bracket new step= 0.36 predicted energy= -203.991639 @@ -12186,7 +12193,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:15 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -12274,7 +12281,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2040015122E+03 -0.67570E-02 0.12194E+01 @@ -12285,7 +12292,7 @@ Time spent doing total step 50 -0.2040144854E+03 -0.15322E-07 0.36209E-07 60 -0.2040144854E+03 -0.71801E-09 0.59897E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:29 2011 <<< == Summary Of Results == @@ -12426,44 +12433,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213073E+00 - main loop : 0.130502E+02 - epilogue : 0.280271E-01 - total : 0.132913E+02 - cputime/step: 0.973895E-01 ( 134 evalulations, 56 linesearches) + prologue : 0.214337E+00 + main loop : 0.141105E+02 + epilogue : 0.255959E-01 + total : 0.143504E+02 + cputime/step: 0.105302E+00 ( 134 evalulations, 56 linesearches) Time spent doing total step - FFTs : 0.107960E+00 0.805672E-03 - dot products : 0.233669E+01 0.174380E-01 - geodesic : 0.249996E+01 0.186564E-01 - ffm_dgemm : 0.502607E+00 0.375080E-02 - fmf_dgemm : 0.179793E+01 0.134174E-01 - m_diagonalize : 0.632489E-01 0.472007E-03 + FFTs : 0.110598E+00 0.825355E-03 + dot products : 0.268138E+01 0.200103E-01 + geodesic : 0.265267E+01 0.197961E-01 + ffm_dgemm : 0.509825E+00 0.380466E-02 + fmf_dgemm : 0.192094E+01 0.143353E-01 + m_diagonalize : 0.650427E-01 0.485394E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.256310E+00 0.191276E-02 - local pseudopotentials : 0.120306E-02 0.897806E-05 - non-local pseudopotentials : 0.292247E+01 0.218094E-01 - hartree potentials : 0.147016E-01 0.109713E-03 - ion-ion interaction : 0.211157E+01 0.157580E-01 - structure factors : 0.944664E-01 0.704973E-03 - phase factors : 0.591278E-04 0.441252E-06 - masking and packing : 0.391856E+00 0.292430E-02 - queue fft : 0.337040E+01 0.251522E-01 - queue fft (serial) : 0.176280E+01 0.131552E-01 - queue fft (message passing): 0.125642E+01 0.937625E-02 + exchange correlation : 0.256664E+00 0.191540E-02 + local pseudopotentials : 0.108385E-02 0.808844E-05 + non-local pseudopotentials : 0.354044E+01 0.264212E-01 + hartree potentials : 0.175519E-01 0.130984E-03 + ion-ion interaction : 0.212185E+01 0.158347E-01 + structure factors : 0.105032E+00 0.783821E-03 + phase factors : 0.600815E-04 0.448369E-06 + masking and packing : 0.347698E+00 0.259476E-02 + queue fft : 0.337154E+01 0.251608E-01 + queue fft (serial) : 0.175260E+01 0.130791E-01 + queue fft (message passing): 0.125183E+01 0.934201E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:29 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -204.01448544 -8.2D-02 1.38774 0.42326 0.00682 0.01601 1012.2 +@ 18 -204.01448544 -8.2D-02 1.38774 0.42326 0.00682 0.01601 1033.8 **************************************************** @@ -12481,7 +12488,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:29 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -12569,7 +12576,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2040672635E+03 -0.27778E-02 0.50667E+00 @@ -12580,7 +12587,7 @@ Time spent doing total step 50 -0.2040724220E+03 -0.27913E-09 0.11841E-08 60 -0.2040724220E+03 -0.45160E-09 0.30702E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:42 2011 <<< == Summary Of Results == @@ -12686,40 +12693,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213364E+00 - main loop : 0.119247E+02 - epilogue : 0.257039E-01 - total : 0.121638E+02 - cputime/step: 0.953976E-01 ( 125 evalulations, 51 linesearches) + prologue : 0.216402E+00 + main loop : 0.127716E+02 + epilogue : 0.258331E-01 + total : 0.130138E+02 + cputime/step: 0.102172E+00 ( 125 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.960228E-01 0.768183E-03 - dot products : 0.215865E+01 0.172692E-01 - geodesic : 0.226528E+01 0.181223E-01 - ffm_dgemm : 0.465644E+00 0.372515E-02 - fmf_dgemm : 0.165869E+01 0.132695E-01 - m_diagonalize : 0.576603E-01 0.461283E-03 + FFTs : 0.994260E-01 0.795408E-03 + dot products : 0.243127E+01 0.194502E-01 + geodesic : 0.239766E+01 0.191812E-01 + ffm_dgemm : 0.474269E+00 0.379415E-02 + fmf_dgemm : 0.176585E+01 0.141268E-01 + m_diagonalize : 0.596764E-01 0.477411E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.238600E+00 0.190880E-02 - local pseudopotentials : 0.399113E-03 0.319290E-05 - non-local pseudopotentials : 0.274239E+01 0.219391E-01 - hartree potentials : 0.138540E-01 0.110832E-03 - ion-ion interaction : 0.176217E+01 0.140974E-01 - structure factors : 0.916908E-01 0.733526E-03 + exchange correlation : 0.239390E+00 0.191512E-02 + local pseudopotentials : 0.402927E-03 0.322342E-05 + non-local pseudopotentials : 0.322548E+01 0.258038E-01 + hartree potentials : 0.164766E-01 0.131813E-03 + ion-ion interaction : 0.176455E+01 0.141164E-01 + structure factors : 0.994771E-01 0.795816E-03 phase factors : 0.600815E-04 0.480652E-06 - masking and packing : 0.358301E+00 0.286641E-02 - queue fft : 0.313137E+01 0.250510E-01 - queue fft (serial) : 0.163834E+01 0.131068E-01 - queue fft (message passing): 0.116591E+01 0.932725E-02 + masking and packing : 0.322405E+00 0.257924E-02 + queue fft : 0.313744E+01 0.250995E-01 + queue fft (serial) : 0.163624E+01 0.130899E-01 + queue fft (message passing): 0.116365E+01 0.930924E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:42 2011 <<< Line search: step= 1.00 grad=-1.1D-01 hess= 5.1D-02 energy= -204.072422 mode=accept new step= 1.00 predicted energy= -204.072422 @@ -12813,7 +12820,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:42 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -12901,12 +12908,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:42 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2040724220E+03 -0.19370E-09 0.40877E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:43 2011 <<< == Summary Of Results == @@ -13047,44 +13054,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214358E+00 - main loop : 0.113820E+01 - epilogue : 0.273831E-01 - total : 0.137995E+01 - cputime/step: 0.284551E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.214039E+00 + main loop : 0.118238E+01 + epilogue : 0.254512E-01 + total : 0.142187E+01 + cputime/step: 0.295594E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.886893E-02 0.221723E-02 - dot products : 0.100695E+00 0.251737E-01 - geodesic : 0.291026E-01 0.727564E-02 - ffm_dgemm : 0.897002E-02 0.224251E-02 - fmf_dgemm : 0.266910E-01 0.667274E-02 - m_diagonalize : 0.239897E-02 0.599742E-03 + FFTs : 0.912666E-02 0.228167E-02 + dot products : 0.112839E+00 0.282099E-01 + geodesic : 0.321729E-01 0.804323E-02 + ffm_dgemm : 0.911188E-02 0.227797E-02 + fmf_dgemm : 0.288641E-01 0.721604E-02 + m_diagonalize : 0.252509E-02 0.631273E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.762105E-02 0.190526E-02 - local pseudopotentials : 0.106883E-02 0.267208E-03 - non-local pseudopotentials : 0.196788E+00 0.491970E-01 - hartree potentials : 0.401020E-03 0.100255E-03 - ion-ion interaction : 0.650095E+00 0.162524E+00 - structure factors : 0.114832E-01 0.287080E-02 - phase factors : 0.581741E-04 0.145435E-04 - masking and packing : 0.252452E-01 0.631130E-02 - queue fft : 0.102939E+00 0.257347E-01 - queue fft (serial) : 0.529959E-01 0.132490E-01 - queue fft (message passing): 0.392523E-01 0.981307E-02 + exchange correlation : 0.767112E-02 0.191778E-02 + local pseudopotentials : 0.107408E-02 0.268519E-03 + non-local pseudopotentials : 0.225815E+00 0.564538E-01 + hartree potentials : 0.513792E-03 0.128448E-03 + ion-ion interaction : 0.652763E+00 0.163191E+00 + structure factors : 0.117841E-01 0.294602E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.224226E-01 0.560564E-02 + queue fft : 0.101177E+00 0.252941E-01 + queue fft (serial) : 0.522492E-01 0.130623E-01 + queue fft (message passing): 0.376165E-01 0.940412E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:06 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:44 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -204.07242201 -5.8D-02 0.83176 0.38053 0.00728 0.02396 1025.8 +@ 19 -204.07242201 -5.8D-02 0.83176 0.38053 0.00728 0.02396 1048.2 **************************************************** @@ -13102,7 +13109,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:06 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:44 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -13190,7 +13197,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041043883E+03 -0.30495E-03 0.65076E-01 @@ -13200,7 +13207,7 @@ Time spent doing total step 50 -0.2041050048E+03 -0.66275E-09 0.13611E-08 60 -0.2041050048E+03 -0.67517E-09 0.33841E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:55 2011 <<< == Summary Of Results == @@ -13306,40 +13313,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.215434E+00 - main loop : 0.114998E+02 - epilogue : 0.256391E-01 - total : 0.117409E+02 - cputime/step: 0.974559E-01 ( 118 evalulations, 51 linesearches) + prologue : 0.216725E+00 + main loop : 0.115315E+02 + epilogue : 0.252478E-01 + total : 0.117735E+02 + cputime/step: 0.977250E-01 ( 118 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.920441E-01 0.780035E-03 - dot products : 0.204402E+01 0.173222E-01 - geodesic : 0.249357E+01 0.211320E-01 - ffm_dgemm : 0.387161E+00 0.328103E-02 - fmf_dgemm : 0.164002E+01 0.138985E-01 - m_diagonalize : 0.582330E-01 0.493500E-03 + FFTs : 0.919762E-01 0.779459E-03 + dot products : 0.209334E+01 0.177401E-01 + geodesic : 0.249462E+01 0.211408E-01 + ffm_dgemm : 0.380676E+00 0.322607E-02 + fmf_dgemm : 0.163473E+01 0.138537E-01 + m_diagonalize : 0.588670E-01 0.498873E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.225880E+00 0.191423E-02 - local pseudopotentials : 0.426054E-03 0.361063E-05 - non-local pseudopotentials : 0.246398E+01 0.208812E-01 - hartree potentials : 0.133219E-01 0.112897E-03 - ion-ion interaction : 0.176320E+01 0.149423E-01 - structure factors : 0.866985E-01 0.734733E-03 - phase factors : 0.591278E-04 0.501083E-06 - masking and packing : 0.353505E+00 0.299581E-02 - queue fft : 0.298671E+01 0.253111E-01 - queue fft (serial) : 0.156214E+01 0.132384E-01 - queue fft (message passing): 0.111592E+01 0.945699E-02 + exchange correlation : 0.226008E+00 0.191532E-02 + local pseudopotentials : 0.403881E-03 0.342272E-05 + non-local pseudopotentials : 0.255514E+01 0.216537E-01 + hartree potentials : 0.139558E-01 0.118270E-03 + ion-ion interaction : 0.176506E+01 0.149581E-01 + structure factors : 0.874171E-01 0.740823E-03 + phase factors : 0.641346E-04 0.543514E-06 + masking and packing : 0.298469E+00 0.252940E-02 + queue fft : 0.287873E+01 0.243960E-01 + queue fft (serial) : 0.154434E+01 0.130876E-01 + queue fft (message passing): 0.103189E+01 0.874486E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:55 2011 <<< Line search: step= 1.00 grad=-5.1D-02 hess= 1.8D-02 energy= -204.105005 mode=downhill new step= 1.40 predicted energy= -204.107904 @@ -13433,7 +13440,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:55 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -13521,7 +13528,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041080879E+03 -0.48540E-04 0.10339E-01 @@ -13530,7 +13537,7 @@ Time spent doing total step 40 -0.2041081865E+03 -0.26961E-08 0.59395E-08 50 -0.2041081865E+03 -0.63691E-09 0.87883E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:06 2011 <<< == Summary Of Results == @@ -13671,44 +13678,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212318E+00 - main loop : 0.104570E+02 - epilogue : 0.252509E-01 - total : 0.106946E+02 - cputime/step: 0.100548E+00 ( 104 evalulations, 44 linesearches) + prologue : 0.213635E+00 + main loop : 0.111133E+02 + epilogue : 0.268810E-01 + total : 0.113538E+02 + cputime/step: 0.106858E+00 ( 104 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.849004E-01 0.816350E-03 - dot products : 0.183536E+01 0.176477E-01 - geodesic : 0.214718E+01 0.206459E-01 - ffm_dgemm : 0.334549E+00 0.321682E-02 - fmf_dgemm : 0.142711E+01 0.137223E-01 - m_diagonalize : 0.506334E-01 0.486860E-03 + FFTs : 0.869281E-01 0.835847E-03 + dot products : 0.204701E+01 0.196828E-01 + geodesic : 0.225085E+01 0.216428E-01 + ffm_dgemm : 0.335961E+00 0.323040E-02 + fmf_dgemm : 0.150889E+01 0.145085E-01 + m_diagonalize : 0.523520E-01 0.503384E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.199080E+00 0.191423E-02 - local pseudopotentials : 0.102615E-02 0.986686E-05 - non-local pseudopotentials : 0.227311E+01 0.218568E-01 - hartree potentials : 0.119786E-01 0.115179E-03 - ion-ion interaction : 0.181814E+01 0.174822E-01 - structure factors : 0.757918E-01 0.728768E-03 - phase factors : 0.619888E-04 0.596046E-06 - masking and packing : 0.309313E+00 0.297416E-02 - queue fft : 0.261279E+01 0.251230E-01 - queue fft (serial) : 0.137149E+01 0.131874E-01 - queue fft (message passing): 0.971446E+00 0.934083E-02 + exchange correlation : 0.199327E+00 0.191661E-02 + local pseudopotentials : 0.109887E-02 0.105661E-04 + non-local pseudopotentials : 0.264447E+01 0.254276E-01 + hartree potentials : 0.138130E-01 0.132817E-03 + ion-ion interaction : 0.182804E+01 0.175773E-01 + structure factors : 0.820992E-01 0.789415E-03 + phase factors : 0.636578E-04 0.612094E-06 + masking and packing : 0.271155E+00 0.260726E-02 + queue fft : 0.259456E+01 0.249477E-01 + queue fft (serial) : 0.135922E+01 0.130694E-01 + queue fft (message passing): 0.955317E+00 0.918574E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:07 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -204.10818652 -3.6D-02 0.65697 0.28343 0.00413 0.01078 1048.2 +@ 20 -204.10818652 -3.6D-02 0.65697 0.28343 0.00413 0.01078 1071.4 **************************************************** @@ -13726,7 +13733,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:07 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -13814,7 +13821,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041280719E+03 -0.22363E-03 0.44617E-01 @@ -13823,7 +13830,7 @@ Time spent doing total step 40 -0.2041284933E+03 -0.10730E-07 0.48817E-07 50 -0.2041284933E+03 -0.55222E-09 0.29642E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:18 2011 <<< == Summary Of Results == @@ -13929,40 +13936,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214063E+00 - main loop : 0.101848E+02 - epilogue : 0.271480E-01 - total : 0.104260E+02 - cputime/step: 0.960832E-01 ( 106 evalulations, 46 linesearches) + prologue : 0.217490E+00 + main loop : 0.110633E+02 + epilogue : 0.279021E-01 + total : 0.113087E+02 + cputime/step: 0.104371E+00 ( 106 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.826802E-01 0.780002E-03 - dot products : 0.181068E+01 0.170819E-01 - geodesic : 0.216519E+01 0.204263E-01 - ffm_dgemm : 0.347958E+00 0.328262E-02 - fmf_dgemm : 0.149521E+01 0.141058E-01 - m_diagonalize : 0.523334E-01 0.493711E-03 + FFTs : 0.848086E-01 0.800081E-03 + dot products : 0.209225E+01 0.197382E-01 + geodesic : 0.231063E+01 0.217984E-01 + ffm_dgemm : 0.355376E+00 0.335261E-02 + fmf_dgemm : 0.160449E+01 0.151367E-01 + m_diagonalize : 0.541668E-01 0.511007E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202435E+00 0.190976E-02 - local pseudopotentials : 0.406027E-03 0.383044E-05 - non-local pseudopotentials : 0.224380E+01 0.211680E-01 - hartree potentials : 0.121424E-01 0.114551E-03 - ion-ion interaction : 0.146812E+01 0.138502E-01 - structure factors : 0.755610E-01 0.712840E-03 - phase factors : 0.631809E-04 0.596046E-06 - masking and packing : 0.314106E+00 0.296326E-02 - queue fft : 0.267325E+01 0.252193E-01 - queue fft (serial) : 0.139888E+01 0.131970E-01 - queue fft (message passing): 0.996668E+00 0.940253E-02 + exchange correlation : 0.202986E+00 0.191497E-02 + local pseudopotentials : 0.408888E-03 0.385743E-05 + non-local pseudopotentials : 0.273560E+01 0.258076E-01 + hartree potentials : 0.150664E-01 0.142136E-03 + ion-ion interaction : 0.146987E+01 0.138667E-01 + structure factors : 0.839775E-01 0.792240E-03 + phase factors : 0.629425E-04 0.593797E-06 + masking and packing : 0.277634E+00 0.261919E-02 + queue fft : 0.266911E+01 0.251803E-01 + queue fft (serial) : 0.138623E+01 0.130777E-01 + queue fft (message passing): 0.993152E+00 0.936936E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:18 2011 <<< Line search: step= 1.00 grad=-3.0D-02 hess= 9.7D-03 energy= -204.128493 mode=downhill new step= 1.54 predicted energy= -204.131364 @@ -14056,7 +14063,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:18 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -14144,7 +14151,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:18 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041312381E+03 -0.65930E-04 0.13202E-01 @@ -14153,7 +14160,7 @@ Time spent doing total step 40 -0.2041313643E+03 -0.31347E-08 0.15202E-07 50 -0.2041313644E+03 -0.72622E-09 0.50510E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:28 2011 <<< == Summary Of Results == @@ -14294,44 +14301,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213823E+00 - main loop : 0.986649E+01 - epilogue : 0.249839E-01 - total : 0.101053E+02 - cputime/step: 0.100678E+00 ( 98 evalulations, 43 linesearches) + prologue : 0.213638E+00 + main loop : 0.102520E+02 + epilogue : 0.253611E-01 + total : 0.104910E+02 + cputime/step: 0.104613E+00 ( 98 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.817144E-01 0.833820E-03 - dot products : 0.164612E+01 0.167971E-01 - geodesic : 0.196334E+01 0.200341E-01 - ffm_dgemm : 0.327023E+00 0.333697E-02 - fmf_dgemm : 0.139764E+01 0.142616E-01 - m_diagonalize : 0.488946E-01 0.498925E-03 + FFTs : 0.825422E-01 0.842267E-03 + dot products : 0.180335E+01 0.184015E-01 + geodesic : 0.199775E+01 0.203852E-01 + ffm_dgemm : 0.323569E+00 0.330172E-02 + fmf_dgemm : 0.141758E+01 0.144651E-01 + m_diagonalize : 0.495722E-01 0.505839E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187565E+00 0.191393E-02 - local pseudopotentials : 0.112200E-02 0.114490E-04 - non-local pseudopotentials : 0.209413E+01 0.213686E-01 - hartree potentials : 0.107515E-01 0.109709E-03 - ion-ion interaction : 0.181842E+01 0.185553E-01 - structure factors : 0.730116E-01 0.745017E-03 - phase factors : 0.588894E-04 0.600912E-06 - masking and packing : 0.302952E+00 0.309134E-02 - queue fft : 0.249413E+01 0.254503E-01 - queue fft (serial) : 0.130099E+01 0.132754E-01 - queue fft (message passing): 0.936835E+00 0.955954E-02 + exchange correlation : 0.187118E+00 0.190937E-02 + local pseudopotentials : 0.108600E-02 0.110816E-04 + non-local pseudopotentials : 0.237679E+01 0.242529E-01 + hartree potentials : 0.128942E-01 0.131573E-03 + ion-ion interaction : 0.183659E+01 0.187407E-01 + structure factors : 0.773168E-01 0.788947E-03 + phase factors : 0.607967E-04 0.620375E-06 + masking and packing : 0.254510E+00 0.259704E-02 + queue fft : 0.240470E+01 0.245377E-01 + queue fft (serial) : 0.127572E+01 0.130176E-01 + queue fft (message passing): 0.874903E+00 0.892759E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:28 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -204.13136435 -2.3D-02 0.55136 0.21874 0.00401 0.00969 1068.8 +@ 21 -204.13136435 -2.3D-02 0.55136 0.21874 0.00401 0.00969 1093.2 **************************************************** @@ -14349,7 +14356,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:29 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -14437,7 +14444,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041433296E+03 -0.40144E-03 0.81932E-01 @@ -14446,7 +14453,7 @@ Time spent doing total step 40 -0.2041440197E+03 -0.59975E-08 0.17996E-07 50 -0.2041440197E+03 -0.89541E-09 0.36754E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:39 2011 <<< == Summary Of Results == @@ -14552,40 +14559,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.215946E+00 - main loop : 0.101471E+02 - epilogue : 0.251050E-01 - total : 0.103881E+02 - cputime/step: 0.975681E-01 ( 104 evalulations, 45 linesearches) + prologue : 0.214499E+00 + main loop : 0.105230E+02 + epilogue : 0.259690E-01 + total : 0.107635E+02 + cputime/step: 0.101183E+00 ( 104 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.807767E-01 0.776699E-03 - dot products : 0.183508E+01 0.176450E-01 - geodesic : 0.215450E+01 0.207164E-01 - ffm_dgemm : 0.339282E+00 0.326233E-02 - fmf_dgemm : 0.146359E+01 0.140729E-01 - m_diagonalize : 0.509930E-01 0.490317E-03 + FFTs : 0.843709E-01 0.811258E-03 + dot products : 0.193913E+01 0.186455E-01 + geodesic : 0.222652E+01 0.214089E-01 + ffm_dgemm : 0.340066E+00 0.326987E-02 + fmf_dgemm : 0.151070E+01 0.145260E-01 + m_diagonalize : 0.519917E-01 0.499920E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198409E+00 0.190778E-02 - local pseudopotentials : 0.442028E-03 0.425027E-05 - non-local pseudopotentials : 0.229147E+01 0.220334E-01 - hartree potentials : 0.124056E-01 0.119285E-03 - ion-ion interaction : 0.146827E+01 0.141180E-01 - structure factors : 0.764217E-01 0.734824E-03 - phase factors : 0.567436E-04 0.545612E-06 - masking and packing : 0.297233E+00 0.285801E-02 - queue fft : 0.259705E+01 0.249717E-01 - queue fft (serial) : 0.136281E+01 0.131040E-01 - queue fft (message passing): 0.963515E+00 0.926457E-02 + exchange correlation : 0.197960E+00 0.190346E-02 + local pseudopotentials : 0.394106E-03 0.378948E-05 + non-local pseudopotentials : 0.247290E+01 0.237779E-01 + hartree potentials : 0.147083E-01 0.141426E-03 + ion-ion interaction : 0.149062E+01 0.143329E-01 + structure factors : 0.793805E-01 0.763274E-03 + phase factors : 0.598431E-04 0.575414E-06 + masking and packing : 0.265872E+00 0.255646E-02 + queue fft : 0.256846E+01 0.246967E-01 + queue fft (serial) : 0.135145E+01 0.129947E-01 + queue fft (message passing): 0.940725E+00 0.904543E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:39 2011 <<< Line search: step= 1.00 grad=-2.7D-02 hess= 1.5D-02 energy= -204.144020 mode=accept new step= 1.00 predicted energy= -204.144020 @@ -14679,7 +14686,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:39 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -14767,12 +14774,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041440197E+03 -0.44655E-09 0.79973E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:40 2011 <<< == Summary Of Results == @@ -14913,44 +14920,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214698E+00 - main loop : 0.112581E+01 - epilogue : 0.263309E-01 - total : 0.136684E+01 - cputime/step: 0.281453E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.214353E+00 + main loop : 0.118019E+01 + epilogue : 0.261369E-01 + total : 0.142068E+01 + cputime/step: 0.295047E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.915504E-02 0.228876E-02 - dot products : 0.969939E-01 0.242485E-01 - geodesic : 0.288699E-01 0.721747E-02 - ffm_dgemm : 0.865102E-02 0.216275E-02 - fmf_dgemm : 0.262246E-01 0.655615E-02 - m_diagonalize : 0.243688E-02 0.609219E-03 + FFTs : 0.950241E-02 0.237560E-02 + dot products : 0.113673E+00 0.284183E-01 + geodesic : 0.313838E-01 0.784594E-02 + ffm_dgemm : 0.858760E-02 0.214690E-02 + fmf_dgemm : 0.278382E-01 0.695956E-02 + m_diagonalize : 0.248098E-02 0.620246E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.762916E-02 0.190729E-02 - local pseudopotentials : 0.122595E-02 0.306487E-03 - non-local pseudopotentials : 0.184789E+00 0.461974E-01 - hartree potentials : 0.475883E-03 0.118971E-03 - ion-ion interaction : 0.650082E+00 0.162521E+00 - structure factors : 0.117083E-01 0.292706E-02 - phase factors : 0.579357E-04 0.144839E-04 - masking and packing : 0.252271E-01 0.630677E-02 - queue fft : 0.101779E+00 0.254447E-01 - queue fft (serial) : 0.525529E-01 0.131382E-01 - queue fft (message passing): 0.386536E-01 0.966340E-02 + exchange correlation : 0.763702E-02 0.190926E-02 + local pseudopotentials : 0.108695E-02 0.271738E-03 + non-local pseudopotentials : 0.221301E+00 0.553252E-01 + hartree potentials : 0.547171E-03 0.136793E-03 + ion-ion interaction : 0.656107E+00 0.164027E+00 + structure factors : 0.117414E-01 0.293535E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.235901E-01 0.589752E-02 + queue fft : 0.101803E+00 0.254508E-01 + queue fft (serial) : 0.523648E-01 0.130912E-01 + queue fft (message passing): 0.378973E-01 0.947434E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:00 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:41 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -204.14401969 -1.3D-02 0.47174 0.19936 0.00389 0.01083 1080.6 +@ 22 -204.14401969 -1.3D-02 0.47174 0.19936 0.00389 0.01083 1105.4 **************************************************** @@ -14968,7 +14975,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:41 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -15056,7 +15063,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041534706E+03 -0.20472E-03 0.40699E-01 @@ -15065,7 +15072,7 @@ Time spent doing total step 40 -0.2041538465E+03 -0.65566E-08 0.18936E-07 50 -0.2041538465E+03 -0.99796E-09 0.24690E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:51 2011 <<< == Summary Of Results == @@ -15171,40 +15178,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213538E+00 - main loop : 0.100989E+02 - epilogue : 0.253179E-01 - total : 0.103377E+02 - cputime/step: 0.980473E-01 ( 103 evalulations, 45 linesearches) + prologue : 0.214462E+00 + main loop : 0.102005E+02 + epilogue : 0.254509E-01 + total : 0.104404E+02 + cputime/step: 0.990336E-01 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.798552E-01 0.775293E-03 - dot products : 0.181920E+01 0.176621E-01 - geodesic : 0.212912E+01 0.206711E-01 - ffm_dgemm : 0.341088E+00 0.331153E-02 - fmf_dgemm : 0.146745E+01 0.142471E-01 - m_diagonalize : 0.508840E-01 0.494019E-03 + FFTs : 0.815613E-01 0.791858E-03 + dot products : 0.184182E+01 0.178818E-01 + geodesic : 0.214838E+01 0.208580E-01 + ffm_dgemm : 0.337382E+00 0.327556E-02 + fmf_dgemm : 0.147523E+01 0.143226E-01 + m_diagonalize : 0.513837E-01 0.498871E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.196604E+00 0.190878E-02 - local pseudopotentials : 0.381947E-03 0.370822E-05 - non-local pseudopotentials : 0.228810E+01 0.222146E-01 - hartree potentials : 0.123606E-01 0.120006E-03 - ion-ion interaction : 0.146838E+01 0.142561E-01 - structure factors : 0.762124E-01 0.739926E-03 - phase factors : 0.576973E-04 0.560168E-06 - masking and packing : 0.292435E+00 0.283917E-02 - queue fft : 0.257282E+01 0.249789E-01 - queue fft (serial) : 0.134972E+01 0.131041E-01 - queue fft (message passing): 0.954963E+00 0.927149E-02 + exchange correlation : 0.196638E+00 0.190911E-02 + local pseudopotentials : 0.393152E-03 0.381701E-05 + non-local pseudopotentials : 0.232862E+01 0.226080E-01 + hartree potentials : 0.135856E-01 0.131899E-03 + ion-ion interaction : 0.149954E+01 0.145587E-01 + structure factors : 0.763128E-01 0.740901E-03 + phase factors : 0.610352E-04 0.592574E-06 + masking and packing : 0.262064E+00 0.254431E-02 + queue fft : 0.252799E+01 0.245436E-01 + queue fft (serial) : 0.134198E+01 0.130290E-01 + queue fft (message passing): 0.914579E+00 0.887941E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:51 2011 <<< Line search: step= 1.00 grad=-1.6D-02 hess= 6.6D-03 energy= -204.153847 mode=downhill new step= 1.25 predicted energy= -204.154253 @@ -15298,7 +15305,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:51 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -15386,7 +15393,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041540605E+03 -0.12497E-04 0.24740E-02 @@ -15394,7 +15401,7 @@ Time spent doing total step 30 -0.2041540830E+03 -0.51844E-08 0.11067E-07 40 -0.2041540830E+03 -0.86437E-09 0.77398E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:00 2011 <<< == Summary Of Results == @@ -15535,44 +15542,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212689E+00 - main loop : 0.878988E+01 - epilogue : 0.283811E-01 - total : 0.903095E+01 - cputime/step: 0.101033E+00 ( 87 evalulations, 38 linesearches) + prologue : 0.214752E+00 + main loop : 0.925916E+01 + epilogue : 0.264962E-01 + total : 0.950041E+01 + cputime/step: 0.106427E+00 ( 87 evalulations, 38 linesearches) Time spent doing total step - FFTs : 0.777974E-01 0.894223E-03 - dot products : 0.142383E+01 0.163659E-01 - geodesic : 0.191514E+01 0.220131E-01 - ffm_dgemm : 0.300603E+00 0.345521E-02 - fmf_dgemm : 0.136716E+01 0.157145E-01 - m_diagonalize : 0.442164E-01 0.508234E-03 + FFTs : 0.728145E-01 0.836948E-03 + dot products : 0.167616E+01 0.192662E-01 + geodesic : 0.185311E+01 0.213001E-01 + ffm_dgemm : 0.288495E+00 0.331604E-02 + fmf_dgemm : 0.127996E+01 0.147122E-01 + m_diagonalize : 0.444877E-01 0.511353E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.167439E+00 0.192459E-02 - local pseudopotentials : 0.125694E-02 0.144476E-04 - non-local pseudopotentials : 0.173262E+01 0.199152E-01 - hartree potentials : 0.881600E-02 0.101333E-03 - ion-ion interaction : 0.152798E+01 0.175630E-01 - structure factors : 0.627902E-01 0.721726E-03 - phase factors : 0.567436E-04 0.652226E-06 - masking and packing : 0.313742E+00 0.360623E-02 - queue fft : 0.232868E+01 0.267664E-01 - queue fft (serial) : 0.118534E+01 0.136246E-01 - queue fft (message passing): 0.903929E+00 0.103900E-01 + exchange correlation : 0.166634E+00 0.191533E-02 + local pseudopotentials : 0.107718E-02 0.123813E-04 + non-local pseudopotentials : 0.219640E+01 0.252460E-01 + hartree potentials : 0.119102E-01 0.136899E-03 + ion-ion interaction : 0.153390E+01 0.176311E-01 + structure factors : 0.671575E-01 0.771925E-03 + phase factors : 0.679493E-04 0.781026E-06 + masking and packing : 0.226918E+00 0.260826E-02 + queue fft : 0.217338E+01 0.249814E-01 + queue fft (serial) : 0.115378E+01 0.132619E-01 + queue fft (message passing): 0.788425E+00 0.906236E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:20 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:01 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -204.15408301 -1.0D-02 0.48957 0.17213 0.00338 0.01396 1099.9 +@ 23 -204.15408301 -1.0D-02 0.48957 0.17213 0.00338 0.01396 1125.3 **************************************************** @@ -15590,7 +15597,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:20 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:01 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -15678,7 +15685,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041605892E+03 -0.81468E-04 0.18775E-01 @@ -15687,7 +15694,7 @@ Time spent doing total step 40 -0.2041607316E+03 -0.31358E-08 0.85674E-08 50 -0.2041607317E+03 -0.96644E-09 0.55992E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:30 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:11 2011 <<< == Summary Of Results == @@ -15793,40 +15800,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.215622E+00 - main loop : 0.967639E+01 - epilogue : 0.253720E-01 - total : 0.991738E+01 - cputime/step: 0.997566E-01 ( 97 evalulations, 43 linesearches) + prologue : 0.216765E+00 + main loop : 0.984328E+01 + epilogue : 0.256391E-01 + total : 0.100857E+02 + cputime/step: 0.101477E+00 ( 97 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.755208E-01 0.778564E-03 - dot products : 0.173775E+01 0.179149E-01 - geodesic : 0.203734E+01 0.210035E-01 - ffm_dgemm : 0.325161E+00 0.335218E-02 - fmf_dgemm : 0.140384E+01 0.144726E-01 - m_diagonalize : 0.489664E-01 0.504808E-03 + FFTs : 0.761547E-01 0.785100E-03 + dot products : 0.180423E+01 0.186003E-01 + geodesic : 0.205850E+01 0.212216E-01 + ffm_dgemm : 0.323689E+00 0.333700E-02 + fmf_dgemm : 0.141316E+01 0.145686E-01 + m_diagonalize : 0.498457E-01 0.513873E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.185061E+00 0.190784E-02 - local pseudopotentials : 0.404119E-03 0.416618E-05 - non-local pseudopotentials : 0.219702E+01 0.226497E-01 - hartree potentials : 0.117335E-01 0.120964E-03 - ion-ion interaction : 0.146801E+01 0.151341E-01 - structure factors : 0.748332E-01 0.771476E-03 - phase factors : 0.569820E-04 0.587444E-06 - masking and packing : 0.278090E+00 0.286690E-02 - queue fft : 0.242389E+01 0.249885E-01 - queue fft (serial) : 0.127143E+01 0.131075E-01 - queue fft (message passing): 0.899731E+00 0.927558E-02 + exchange correlation : 0.185625E+00 0.191366E-02 + local pseudopotentials : 0.398874E-03 0.411211E-05 + non-local pseudopotentials : 0.230635E+01 0.237768E-01 + hartree potentials : 0.125990E-01 0.129887E-03 + ion-ion interaction : 0.147165E+01 0.151717E-01 + structure factors : 0.761080E-01 0.784618E-03 + phase factors : 0.600815E-04 0.619397E-06 + masking and packing : 0.248913E+00 0.256611E-02 + queue fft : 0.239227E+01 0.246625E-01 + queue fft (serial) : 0.126869E+01 0.130793E-01 + queue fft (message passing): 0.869834E+00 0.896737E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:30 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:11 2011 <<< Line search: step= 1.00 grad=-1.1D-02 hess= 4.0D-03 energy= -204.160732 mode=downhill new step= 1.34 predicted energy= -204.161187 @@ -15920,7 +15927,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:30 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:11 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -16008,7 +16015,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041611482E+03 -0.93194E-05 0.21595E-02 @@ -16016,7 +16023,7 @@ Time spent doing total step 30 -0.2041611644E+03 -0.86860E-08 0.13158E-07 40 -0.2041611645E+03 -0.89763E-09 0.75925E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:19 2011 <<< == Summary Of Results == @@ -16157,44 +16164,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212857E+00 - main loop : 0.867802E+01 - epilogue : 0.255270E-01 - total : 0.891640E+01 - cputime/step: 0.102094E+00 ( 85 evalulations, 37 linesearches) + prologue : 0.214470E+00 + main loop : 0.894034E+01 + epilogue : 0.279050E-01 + total : 0.918272E+01 + cputime/step: 0.105181E+00 ( 85 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.696559E-01 0.819481E-03 - dot products : 0.151787E+01 0.178573E-01 - geodesic : 0.178063E+01 0.209486E-01 - ffm_dgemm : 0.280565E+00 0.330076E-02 - fmf_dgemm : 0.120254E+01 0.141475E-01 - m_diagonalize : 0.425220E-01 0.500258E-03 + FFTs : 0.716009E-01 0.842364E-03 + dot products : 0.160635E+01 0.188982E-01 + geodesic : 0.182512E+01 0.214719E-01 + ffm_dgemm : 0.279945E+00 0.329347E-02 + fmf_dgemm : 0.123320E+01 0.145082E-01 + m_diagonalize : 0.428255E-01 0.503829E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.162638E+00 0.191339E-02 - local pseudopotentials : 0.116301E-02 0.136824E-04 - non-local pseudopotentials : 0.189390E+01 0.222812E-01 - hartree potentials : 0.988007E-02 0.116236E-03 - ion-ion interaction : 0.152505E+01 0.179418E-01 - structure factors : 0.624762E-01 0.735014E-03 + exchange correlation : 0.162868E+00 0.191609E-02 + local pseudopotentials : 0.110412E-02 0.129896E-04 + non-local pseudopotentials : 0.204820E+01 0.240965E-01 + hartree potentials : 0.111463E-01 0.131133E-03 + ion-ion interaction : 0.153503E+01 0.180592E-01 + structure factors : 0.644124E-01 0.757792E-03 phase factors : 0.591278E-04 0.695621E-06 - masking and packing : 0.251234E+00 0.295569E-02 - queue fft : 0.213130E+01 0.250741E-01 - queue fft (serial) : 0.111699E+01 0.131410E-01 - queue fft (message passing): 0.794097E+00 0.934232E-02 + masking and packing : 0.222556E+00 0.261830E-02 + queue fft : 0.209443E+01 0.246404E-01 + queue fft (serial) : 0.111392E+01 0.131049E-01 + queue fft (message passing): 0.760776E+00 0.895031E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:20 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -204.16116446 -7.1D-03 0.45552 0.15812 0.00266 0.00942 1118.8 +@ 24 -204.16116446 -7.1D-03 0.45552 0.15812 0.00266 0.00942 1144.6 **************************************************** @@ -16212,7 +16219,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:20 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -16300,7 +16307,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041683474E+03 -0.47089E-04 0.11679E-01 @@ -16309,7 +16316,7 @@ Time spent doing total step 40 -0.2041684250E+03 -0.50937E-09 0.19624E-08 50 -0.2041684250E+03 -0.47656E-10 0.44070E-14 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:30 2011 <<< == Summary Of Results == @@ -16415,40 +16422,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212639E+00 - main loop : 0.947882E+01 - epilogue : 0.250371E-01 - total : 0.971650E+01 - cputime/step: 0.938497E-01 ( 101 evalulations, 41 linesearches) + prologue : 0.215078E+00 + main loop : 0.102100E+02 + epilogue : 0.260298E-01 + total : 0.104511E+02 + cputime/step: 0.101089E+00 ( 101 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.790465E-01 0.782638E-03 - dot products : 0.160522E+01 0.158933E-01 - geodesic : 0.185995E+01 0.184154E-01 - ffm_dgemm : 0.312270E+00 0.309178E-02 - fmf_dgemm : 0.136282E+01 0.134932E-01 - m_diagonalize : 0.470223E-01 0.465568E-03 + FFTs : 0.810382E-01 0.802359E-03 + dot products : 0.182858E+01 0.181048E-01 + geodesic : 0.195798E+01 0.193859E-01 + ffm_dgemm : 0.312282E+00 0.309190E-02 + fmf_dgemm : 0.143628E+01 0.142206E-01 + m_diagonalize : 0.479553E-01 0.474805E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.193016E+00 0.191105E-02 - local pseudopotentials : 0.384092E-03 0.380289E-05 - non-local pseudopotentials : 0.207843E+01 0.205785E-01 - hartree potentials : 0.112998E-01 0.111880E-03 - ion-ion interaction : 0.146951E+01 0.145496E-01 - structure factors : 0.728383E-01 0.721171E-03 - phase factors : 0.622272E-04 0.616111E-06 - masking and packing : 0.301516E+00 0.298531E-02 - queue fft : 0.255563E+01 0.253033E-01 - queue fft (serial) : 0.133473E+01 0.132151E-01 - queue fft (message passing): 0.956460E+00 0.946990E-02 + exchange correlation : 0.192516E+00 0.190610E-02 + local pseudopotentials : 0.404119E-03 0.400118E-05 + non-local pseudopotentials : 0.249783E+01 0.247309E-01 + hartree potentials : 0.138569E-01 0.137197E-03 + ion-ion interaction : 0.154783E+01 0.153250E-01 + structure factors : 0.798068E-01 0.790166E-03 + phase factors : 0.710487E-04 0.703453E-06 + masking and packing : 0.259773E+00 0.257201E-02 + queue fft : 0.250240E+01 0.247762E-01 + queue fft (serial) : 0.131127E+01 0.129829E-01 + queue fft (message passing): 0.918281E+00 0.909189E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:48 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:30 2011 <<< Line search: step= 1.00 grad=-1.1D-02 hess= 3.3D-03 energy= -204.168425 mode=downhill new step= 1.61 predicted energy= -204.169634 @@ -16542,7 +16549,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:30 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -16630,7 +16637,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041696618E+03 -0.17378E-04 0.43327E-02 @@ -16638,7 +16645,7 @@ Time spent doing total step 30 -0.2041696899E+03 -0.10947E-07 0.28820E-07 40 -0.2041696900E+03 -0.95505E-09 0.53828E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:38 2011 <<< == Summary Of Results == @@ -16779,44 +16786,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213984E+00 - main loop : 0.824429E+01 - epilogue : 0.256021E-01 - total : 0.848388E+01 - cputime/step: 0.101781E+00 ( 81 evalulations, 36 linesearches) + prologue : 0.213445E+00 + main loop : 0.813565E+01 + epilogue : 0.251279E-01 + total : 0.837423E+01 + cputime/step: 0.100440E+00 ( 81 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.680637E-01 0.840293E-03 - dot products : 0.139027E+01 0.171638E-01 - geodesic : 0.167619E+01 0.206937E-01 - ffm_dgemm : 0.273008E+00 0.337047E-02 - fmf_dgemm : 0.115454E+01 0.142536E-01 - m_diagonalize : 0.410094E-01 0.506289E-03 + FFTs : 0.695140E-01 0.858198E-03 + dot products : 0.138168E+01 0.170578E-01 + geodesic : 0.164473E+01 0.203053E-01 + ffm_dgemm : 0.262273E+00 0.323793E-02 + fmf_dgemm : 0.111630E+01 0.137815E-01 + m_diagonalize : 0.412388E-01 0.509121E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.155045E+00 0.191413E-02 - local pseudopotentials : 0.105691E-02 0.130483E-04 - non-local pseudopotentials : 0.171954E+01 0.212289E-01 - hartree potentials : 0.906730E-02 0.111942E-03 - ion-ion interaction : 0.152646E+01 0.188452E-01 - structure factors : 0.599191E-01 0.739742E-03 - phase factors : 0.591278E-04 0.729973E-06 - masking and packing : 0.250252E+00 0.308954E-02 - queue fft : 0.205628E+01 0.253862E-01 - queue fft (serial) : 0.107422E+01 0.132620E-01 - queue fft (message passing): 0.770964E+00 0.951807E-02 + exchange correlation : 0.154342E+00 0.190546E-02 + local pseudopotentials : 0.112796E-02 0.139254E-04 + non-local pseudopotentials : 0.169856E+01 0.209699E-01 + hartree potentials : 0.960326E-02 0.118559E-03 + ion-ion interaction : 0.157333E+01 0.194238E-01 + structure factors : 0.581257E-01 0.717602E-03 + phase factors : 0.677109E-04 0.835937E-06 + masking and packing : 0.209253E+00 0.258337E-02 + queue fft : 0.195988E+01 0.241960E-01 + queue fft (serial) : 0.105775E+01 0.130587E-01 + queue fft (message passing): 0.697836E+00 0.861526E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:57 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:39 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -204.16968996 -8.5D-03 0.25593 0.12730 0.00338 0.01286 1137.0 +@ 25 -204.16968996 -8.5D-03 0.25593 0.12730 0.00338 0.01286 1163.4 **************************************************** @@ -16834,7 +16841,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:39 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -16922,7 +16929,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041739599E+03 -0.16367E-03 0.25789E-01 @@ -16931,7 +16938,7 @@ Time spent doing total step 40 -0.2041742528E+03 -0.56660E-08 0.25217E-07 50 -0.2041742529E+03 -0.87173E-09 0.12334E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:49 2011 <<< == Summary Of Results == @@ -17037,40 +17044,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214202E+00 - main loop : 0.101424E+02 - epilogue : 0.258079E-01 - total : 0.103824E+02 - cputime/step: 0.984701E-01 ( 103 evalulations, 44 linesearches) + prologue : 0.214482E+00 + main loop : 0.100674E+02 + epilogue : 0.256929E-01 + total : 0.103075E+02 + cputime/step: 0.977415E-01 ( 103 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.801303E-01 0.777964E-03 - dot products : 0.184831E+01 0.179448E-01 - geodesic : 0.215929E+01 0.209640E-01 - ffm_dgemm : 0.333547E+00 0.323832E-02 - fmf_dgemm : 0.144728E+01 0.140512E-01 - m_diagonalize : 0.503719E-01 0.489047E-03 + FFTs : 0.812814E-01 0.789140E-03 + dot products : 0.181834E+01 0.176538E-01 + geodesic : 0.214551E+01 0.208302E-01 + ffm_dgemm : 0.326458E+00 0.316950E-02 + fmf_dgemm : 0.143124E+01 0.138955E-01 + m_diagonalize : 0.526917E-01 0.511570E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.196643E+00 0.190915E-02 - local pseudopotentials : 0.421047E-03 0.408784E-05 - non-local pseudopotentials : 0.231617E+01 0.224871E-01 - hartree potentials : 0.124679E-01 0.121047E-03 - ion-ion interaction : 0.146894E+01 0.142615E-01 - structure factors : 0.775039E-01 0.752465E-03 - phase factors : 0.579357E-04 0.562483E-06 - masking and packing : 0.295635E+00 0.287024E-02 - queue fft : 0.257841E+01 0.250331E-01 - queue fft (serial) : 0.135162E+01 0.131225E-01 - queue fft (message passing): 0.958461E+00 0.930545E-02 + exchange correlation : 0.196388E+00 0.190668E-02 + local pseudopotentials : 0.416994E-03 0.404849E-05 + non-local pseudopotentials : 0.226348E+01 0.219756E-01 + hartree potentials : 0.125353E-01 0.121702E-03 + ion-ion interaction : 0.148649E+01 0.144319E-01 + structure factors : 0.751655E-01 0.729762E-03 + phase factors : 0.591278E-04 0.574056E-06 + masking and packing : 0.261273E+00 0.253663E-02 + queue fft : 0.251688E+01 0.244358E-01 + queue fft (serial) : 0.134022E+01 0.130119E-01 + queue fft (message passing): 0.910153E+00 0.883644E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:49 2011 <<< Line search: step= 1.00 grad=-6.9D-03 hess= 2.4D-03 energy= -204.174253 mode=downhill new step= 1.47 predicted energy= -204.174767 @@ -17164,7 +17171,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:49 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -17252,7 +17259,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041746965E+03 -0.35445E-04 0.55973E-02 @@ -17261,7 +17268,7 @@ Time spent doing total step 40 -0.2041747604E+03 -0.10411E-08 0.53764E-08 50 -0.2041747604E+03 -0.84106E-09 0.45752E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:59 2011 <<< == Summary Of Results == @@ -17402,44 +17409,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212652E+00 - main loop : 0.950152E+01 - epilogue : 0.250070E-01 - total : 0.973918E+01 - cputime/step: 0.101080E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.214559E+00 + main loop : 0.999607E+01 + epilogue : 0.259819E-01 + total : 0.102366E+02 + cputime/step: 0.106341E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.810821E-01 0.862576E-03 - dot products : 0.152032E+01 0.161737E-01 - geodesic : 0.188938E+01 0.200998E-01 - ffm_dgemm : 0.319977E+00 0.340401E-02 - fmf_dgemm : 0.139584E+01 0.148494E-01 - m_diagonalize : 0.475688E-01 0.506051E-03 + FFTs : 0.783622E-01 0.833641E-03 + dot products : 0.175086E+01 0.186261E-01 + geodesic : 0.188538E+01 0.200573E-01 + ffm_dgemm : 0.309136E+00 0.328869E-02 + fmf_dgemm : 0.137031E+01 0.145778E-01 + m_diagonalize : 0.475891E-01 0.506267E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180499E+00 0.192021E-02 - local pseudopotentials : 0.120902E-02 0.128619E-04 - non-local pseudopotentials : 0.192890E+01 0.205202E-01 - hartree potentials : 0.965738E-02 0.102738E-03 - ion-ion interaction : 0.182063E+01 0.193684E-01 - structure factors : 0.720565E-01 0.766559E-03 - phase factors : 0.588894E-04 0.626483E-06 - masking and packing : 0.316523E+00 0.336726E-02 - queue fft : 0.246218E+01 0.261934E-01 - queue fft (serial) : 0.126711E+01 0.134799E-01 - queue fft (message passing): 0.941492E+00 0.100159E-01 + exchange correlation : 0.179961E+00 0.191448E-02 + local pseudopotentials : 0.106120E-02 0.112894E-04 + non-local pseudopotentials : 0.236642E+01 0.251747E-01 + hartree potentials : 0.125544E-01 0.133558E-03 + ion-ion interaction : 0.182724E+01 0.194388E-01 + structure factors : 0.775492E-01 0.824992E-03 + phase factors : 0.636578E-04 0.677210E-06 + masking and packing : 0.242587E+00 0.258071E-02 + queue fft : 0.232026E+01 0.246836E-01 + queue fft (serial) : 0.122719E+01 0.130552E-01 + queue fft (message passing): 0.846088E+00 0.900094E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:59 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -204.17476037 -5.1D-03 0.27650 0.11528 0.00394 0.01081 1157.1 +@ 26 -204.17476037 -5.1D-03 0.27650 0.11528 0.00394 0.01081 1184.0 **************************************************** @@ -17457,7 +17464,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:59 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -17545,7 +17552,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041780292E+03 -0.48893E-04 0.93570E-02 @@ -17554,7 +17561,7 @@ Time spent doing total step 40 -0.2041781169E+03 -0.17221E-08 0.40069E-08 50 -0.2041781169E+03 -0.95453E-09 0.28445E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:09 2011 <<< == Summary Of Results == @@ -17660,40 +17667,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212995E+00 - main loop : 0.970147E+01 - epilogue : 0.282371E-01 - total : 0.994270E+01 - cputime/step: 0.989946E-01 ( 98 evalulations, 42 linesearches) + prologue : 0.217257E+00 + main loop : 0.984385E+01 + epilogue : 0.261219E-01 + total : 0.100872E+02 + cputime/step: 0.100447E+00 ( 98 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.752745E-01 0.768107E-03 - dot products : 0.173907E+01 0.177456E-01 - geodesic : 0.201161E+01 0.205266E-01 - ffm_dgemm : 0.318867E+00 0.325375E-02 - fmf_dgemm : 0.137461E+01 0.140266E-01 - m_diagonalize : 0.482800E-01 0.492653E-03 + FFTs : 0.764134E-01 0.779729E-03 + dot products : 0.182140E+01 0.185857E-01 + geodesic : 0.202771E+01 0.206909E-01 + ffm_dgemm : 0.315989E+00 0.322438E-02 + fmf_dgemm : 0.138290E+01 0.141112E-01 + m_diagonalize : 0.488076E-01 0.498037E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.186998E+00 0.190814E-02 - local pseudopotentials : 0.401974E-03 0.410177E-05 - non-local pseudopotentials : 0.219554E+01 0.224034E-01 - hartree potentials : 0.119100E-01 0.121530E-03 - ion-ion interaction : 0.146953E+01 0.149952E-01 - structure factors : 0.752594E-01 0.767954E-03 - phase factors : 0.588894E-04 0.600912E-06 - masking and packing : 0.281516E+00 0.287261E-02 - queue fft : 0.245807E+01 0.250823E-01 - queue fft (serial) : 0.128843E+01 0.131472E-01 - queue fft (message passing): 0.914767E+00 0.933436E-02 + exchange correlation : 0.187471E+00 0.191297E-02 + local pseudopotentials : 0.432014E-03 0.440831E-05 + non-local pseudopotentials : 0.235539E+01 0.240346E-01 + hartree potentials : 0.126419E-01 0.128999E-03 + ion-ion interaction : 0.147151E+01 0.150154E-01 + structure factors : 0.765848E-01 0.781478E-03 + phase factors : 0.720024E-04 0.734718E-06 + masking and packing : 0.248815E+00 0.253893E-02 + queue fft : 0.240035E+01 0.244934E-01 + queue fft (serial) : 0.128140E+01 0.130756E-01 + queue fft (message passing): 0.866430E+00 0.884112E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:09 2011 <<< Line search: step= 1.00 grad=-4.2D-03 hess= 8.2D-04 energy= -204.178117 mode=downhill new step= 2.54 predicted energy= -204.180060 @@ -17787,7 +17794,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:09 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -17875,7 +17882,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041800310E+03 -0.11363E-03 0.22203E-01 @@ -17884,7 +17891,7 @@ Time spent doing total step 40 -0.2041802332E+03 -0.33644E-08 0.89921E-08 50 -0.2041802332E+03 -0.58026E-09 0.21780E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:20 2011 <<< == Summary Of Results == @@ -18025,44 +18032,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.215382E+00 - main loop : 0.104828E+02 - epilogue : 0.263450E-01 - total : 0.107246E+02 - cputime/step: 0.998367E-01 ( 105 evalulations, 45 linesearches) + prologue : 0.215138E+00 + main loop : 0.111002E+02 + epilogue : 0.255589E-01 + total : 0.113409E+02 + cputime/step: 0.105716E+00 ( 105 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.861046E-01 0.820044E-03 - dot products : 0.180846E+01 0.172234E-01 - geodesic : 0.219793E+01 0.209327E-01 - ffm_dgemm : 0.342534E+00 0.326223E-02 - fmf_dgemm : 0.147598E+01 0.140570E-01 - m_diagonalize : 0.512042E-01 0.487659E-03 + FFTs : 0.870349E-01 0.828904E-03 + dot products : 0.204654E+01 0.194909E-01 + geodesic : 0.225725E+01 0.214976E-01 + ffm_dgemm : 0.342184E+00 0.325889E-02 + fmf_dgemm : 0.151251E+01 0.144048E-01 + m_diagonalize : 0.528603E-01 0.503431E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201043E+00 0.191470E-02 - local pseudopotentials : 0.102496E-02 0.976154E-05 - non-local pseudopotentials : 0.221050E+01 0.210524E-01 - hartree potentials : 0.117910E-01 0.112295E-03 - ion-ion interaction : 0.181843E+01 0.173183E-01 - structure factors : 0.746696E-01 0.711139E-03 - phase factors : 0.572205E-04 0.544957E-06 - masking and packing : 0.317231E+00 0.302124E-02 - queue fft : 0.266064E+01 0.253394E-01 - queue fft (serial) : 0.139377E+01 0.132740E-01 - queue fft (message passing): 0.992141E+00 0.944896E-02 + exchange correlation : 0.201050E+00 0.191476E-02 + local pseudopotentials : 0.109982E-02 0.104745E-04 + non-local pseudopotentials : 0.263783E+01 0.251222E-01 + hartree potentials : 0.141273E-01 0.134545E-03 + ion-ion interaction : 0.182771E+01 0.174067E-01 + structure factors : 0.814641E-01 0.775848E-03 + phase factors : 0.689030E-04 0.656219E-06 + masking and packing : 0.272762E+00 0.259774E-02 + queue fft : 0.260042E+01 0.247659E-01 + queue fft (serial) : 0.137463E+01 0.130917E-01 + queue fft (message passing): 0.951865E+00 0.906538E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:21 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -204.18023323 -5.5D-03 0.50382 0.15584 0.00345 0.01186 1177.8 +@ 27 -204.18023323 -5.5D-03 0.50382 0.15584 0.00345 0.01186 1205.4 **************************************************** @@ -18080,7 +18087,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:21 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -18168,7 +18175,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041925466E+03 -0.71821E-03 0.15035E+00 @@ -18177,7 +18184,7 @@ Time spent doing total step 40 -0.2041936121E+03 -0.10220E-07 0.29739E-07 50 -0.2041936121E+03 -0.73734E-09 0.49880E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:32 2011 <<< == Summary Of Results == @@ -18283,40 +18290,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214911E+00 - main loop : 0.104057E+02 - epilogue : 0.266910E-01 - total : 0.106473E+02 - cputime/step: 0.963490E-01 ( 108 evalulations, 47 linesearches) + prologue : 0.216462E+00 + main loop : 0.110206E+02 + epilogue : 0.269690E-01 + total : 0.112640E+02 + cputime/step: 0.102043E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.848138E-01 0.785313E-03 - dot products : 0.186333E+01 0.172531E-01 - geodesic : 0.229309E+01 0.212323E-01 - ffm_dgemm : 0.357693E+00 0.331197E-02 - fmf_dgemm : 0.154489E+01 0.143046E-01 - m_diagonalize : 0.524662E-01 0.485798E-03 + FFTs : 0.866840E-01 0.802630E-03 + dot products : 0.206872E+01 0.191548E-01 + geodesic : 0.235730E+01 0.218269E-01 + ffm_dgemm : 0.357180E+00 0.330722E-02 + fmf_dgemm : 0.158131E+01 0.146417E-01 + m_diagonalize : 0.540848E-01 0.500785E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.206391E+00 0.191103E-02 - local pseudopotentials : 0.386953E-03 0.358290E-05 - non-local pseudopotentials : 0.224037E+01 0.207442E-01 - hartree potentials : 0.126402E-01 0.117039E-03 - ion-ion interaction : 0.146915E+01 0.136032E-01 - structure factors : 0.750530E-01 0.694935E-03 - phase factors : 0.669956E-04 0.620330E-06 - masking and packing : 0.325775E+00 0.301644E-02 - queue fft : 0.274356E+01 0.254033E-01 - queue fft (serial) : 0.142928E+01 0.132341E-01 - queue fft (message passing): 0.103141E+01 0.955010E-02 + exchange correlation : 0.206104E+00 0.190837E-02 + local pseudopotentials : 0.408173E-03 0.377938E-05 + non-local pseudopotentials : 0.264592E+01 0.244992E-01 + hartree potentials : 0.146680E-01 0.135815E-03 + ion-ion interaction : 0.151084E+01 0.139892E-01 + structure factors : 0.818763E-01 0.758114E-03 + phase factors : 0.612736E-04 0.567348E-06 + masking and packing : 0.276982E+00 0.256465E-02 + queue fft : 0.266813E+01 0.247049E-01 + queue fft (serial) : 0.140291E+01 0.129899E-01 + queue fft (message passing): 0.976930E+00 0.904565E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:48 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:32 2011 <<< Line search: step= 1.00 grad=-1.2D-02 hess=-1.3D-03 energy= -204.193612 mode=negative new step= 2.00 predicted energy= -204.209574 @@ -18410,7 +18417,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:32 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -18498,7 +18505,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041952571E+03 -0.64412E-03 0.13177E+00 @@ -18507,7 +18514,7 @@ Time spent doing total step 40 -0.2041962099E+03 -0.70658E-08 0.22592E-07 50 -0.2041962099E+03 -0.97491E-09 0.28604E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:42 2011 <<< == Summary Of Results == @@ -18648,44 +18655,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214286E+00 - main loop : 0.105131E+02 - epilogue : 0.259950E-01 - total : 0.107534E+02 - cputime/step: 0.103070E+00 ( 102 evalulations, 45 linesearches) + prologue : 0.213223E+00 + main loop : 0.103377E+02 + epilogue : 0.262280E-01 + total : 0.105771E+02 + cputime/step: 0.101350E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.836139E-01 0.819744E-03 - dot products : 0.185666E+01 0.182026E-01 - geodesic : 0.220967E+01 0.216634E-01 - ffm_dgemm : 0.341769E+00 0.335067E-02 - fmf_dgemm : 0.146741E+01 0.143864E-01 - m_diagonalize : 0.509131E-01 0.499148E-03 + FFTs : 0.855250E-01 0.838481E-03 + dot products : 0.180355E+01 0.176819E-01 + geodesic : 0.215161E+01 0.210943E-01 + ffm_dgemm : 0.332794E+00 0.326268E-02 + fmf_dgemm : 0.141655E+01 0.138877E-01 + m_diagonalize : 0.497746E-01 0.487987E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194835E+00 0.191015E-02 - local pseudopotentials : 0.115705E-02 0.113436E-04 - non-local pseudopotentials : 0.230164E+01 0.225651E-01 - hartree potentials : 0.119026E-01 0.116692E-03 - ion-ion interaction : 0.181919E+01 0.178352E-01 - structure factors : 0.768964E-01 0.753887E-03 - phase factors : 0.588894E-04 0.577347E-06 - masking and packing : 0.300882E+00 0.294982E-02 - queue fft : 0.256918E+01 0.251880E-01 - queue fft (serial) : 0.134552E+01 0.131914E-01 - queue fft (message passing): 0.957956E+00 0.939172E-02 + exchange correlation : 0.194263E+00 0.190454E-02 + local pseudopotentials : 0.104380E-02 0.102333E-04 + non-local pseudopotentials : 0.219533E+01 0.215228E-01 + hartree potentials : 0.120935E-01 0.118564E-03 + ion-ion interaction : 0.191279E+01 0.187528E-01 + structure factors : 0.738668E-01 0.724185E-03 + phase factors : 0.600815E-04 0.589034E-06 + masking and packing : 0.261620E+00 0.256490E-02 + queue fft : 0.246609E+01 0.241773E-01 + queue fft (serial) : 0.132726E+01 0.130123E-01 + queue fft (message passing): 0.880125E+00 0.862868E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:43 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -204.19620989 -1.6D-02 0.82772 0.28173 0.01000 0.03267 1199.2 +@ 28 -204.19620989 -1.6D-02 0.82772 0.28173 0.01000 0.03267 1227.3 **************************************************** @@ -18703,7 +18710,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:43 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -18791,7 +18798,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042108087E+03 -0.27726E-03 0.48186E-01 @@ -18800,7 +18807,7 @@ Time spent doing total step 40 -0.2042113222E+03 -0.53124E-08 0.17502E-07 50 -0.2042113222E+03 -0.85828E-09 0.13461E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:53 2011 <<< == Summary Of Results == @@ -18906,40 +18913,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213148E+00 - main loop : 0.990651E+01 - epilogue : 0.257111E-01 - total : 0.101454E+02 - cputime/step: 0.971226E-01 ( 102 evalulations, 44 linesearches) + prologue : 0.214134E+00 + main loop : 0.105201E+02 + epilogue : 0.251310E-01 + total : 0.107593E+02 + cputime/step: 0.103138E+00 ( 102 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.805690E-01 0.789892E-03 - dot products : 0.174978E+01 0.171547E-01 - geodesic : 0.213270E+01 0.209088E-01 - ffm_dgemm : 0.335345E+00 0.328770E-02 - fmf_dgemm : 0.143647E+01 0.140830E-01 - m_diagonalize : 0.505440E-01 0.495530E-03 + FFTs : 0.836704E-01 0.820298E-03 + dot products : 0.195204E+01 0.191376E-01 + geodesic : 0.220779E+01 0.216450E-01 + ffm_dgemm : 0.333621E+00 0.327080E-02 + fmf_dgemm : 0.148537E+01 0.145625E-01 + m_diagonalize : 0.518157E-01 0.507998E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.195092E+00 0.191267E-02 - local pseudopotentials : 0.411034E-03 0.402974E-05 - non-local pseudopotentials : 0.213704E+01 0.209514E-01 - hartree potentials : 0.118315E-01 0.115995E-03 - ion-ion interaction : 0.147014E+01 0.144132E-01 - structure factors : 0.736885E-01 0.722436E-03 - phase factors : 0.600815E-04 0.589034E-06 - masking and packing : 0.313787E+00 0.307635E-02 - queue fft : 0.260755E+01 0.255642E-01 - queue fft (serial) : 0.135406E+01 0.132751E-01 - queue fft (message passing): 0.984839E+00 0.965528E-02 + exchange correlation : 0.193989E+00 0.190185E-02 + local pseudopotentials : 0.399828E-03 0.391988E-05 + non-local pseudopotentials : 0.251685E+01 0.246750E-01 + hartree potentials : 0.149341E-01 0.146412E-03 + ion-ion interaction : 0.152696E+01 0.149702E-01 + structure factors : 0.799329E-01 0.783656E-03 + phase factors : 0.638962E-04 0.626433E-06 + masking and packing : 0.263792E+00 0.258620E-02 + queue fft : 0.252443E+01 0.247493E-01 + queue fft (serial) : 0.132154E+01 0.129562E-01 + queue fft (message passing): 0.929982E+00 0.911747E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:53 2011 <<< Line search: step= 1.00 grad=-2.4D-02 hess= 9.3D-03 energy= -204.211322 mode=downhill new step= 1.31 predicted energy= -204.212225 @@ -19033,7 +19040,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:53 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -19121,7 +19128,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042123133E+03 -0.27140E-04 0.47329E-02 @@ -19130,7 +19137,7 @@ Time spent doing total step 40 -0.2042123631E+03 -0.66976E-09 0.17657E-08 50 -0.2042123631E+03 -0.31601E-09 0.19646E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:03 2011 <<< == Summary Of Results == @@ -19271,44 +19278,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214708E+00 - main loop : 0.972902E+01 - epilogue : 0.252430E-01 - total : 0.996897E+01 - cputime/step: 0.992757E-01 ( 98 evalulations, 41 linesearches) + prologue : 0.214642E+00 + main loop : 0.986831E+01 + epilogue : 0.252600E-01 + total : 0.101082E+02 + cputime/step: 0.100697E+00 ( 98 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.844357E-01 0.861589E-03 - dot products : 0.155431E+01 0.158603E-01 - geodesic : 0.190143E+01 0.194024E-01 - ffm_dgemm : 0.318512E+00 0.325012E-02 - fmf_dgemm : 0.140986E+01 0.143863E-01 - m_diagonalize : 0.478454E-01 0.488218E-03 + FFTs : 0.833092E-01 0.850094E-03 + dot products : 0.167385E+01 0.170801E-01 + geodesic : 0.183246E+01 0.186986E-01 + ffm_dgemm : 0.303772E+00 0.309972E-02 + fmf_dgemm : 0.133122E+01 0.135839E-01 + m_diagonalize : 0.474634E-01 0.484321E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188688E+00 0.192539E-02 - local pseudopotentials : 0.133491E-02 0.136215E-04 - non-local pseudopotentials : 0.201628E+01 0.205743E-01 - hartree potentials : 0.102968E-01 0.105070E-03 - ion-ion interaction : 0.181906E+01 0.185618E-01 - structure factors : 0.730345E-01 0.745250E-03 - phase factors : 0.569820E-04 0.581449E-06 - masking and packing : 0.323950E+00 0.330561E-02 - queue fft : 0.255084E+01 0.260290E-01 - queue fft (serial) : 0.131993E+01 0.134687E-01 - queue fft (message passing): 0.970188E+00 0.989987E-02 + exchange correlation : 0.186585E+00 0.190393E-02 + local pseudopotentials : 0.107384E-02 0.109575E-04 + non-local pseudopotentials : 0.223016E+01 0.227567E-01 + hartree potentials : 0.120966E-01 0.123435E-03 + ion-ion interaction : 0.187357E+01 0.191180E-01 + structure factors : 0.742986E-01 0.758149E-03 + phase factors : 0.710487E-04 0.724987E-06 + masking and packing : 0.252120E+00 0.257265E-02 + queue fft : 0.237902E+01 0.242757E-01 + queue fft (serial) : 0.127320E+01 0.129918E-01 + queue fft (message passing): 0.855326E+00 0.872782E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:19 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:04 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -204.21236307 -1.6D-02 0.63746 0.16572 0.00541 0.01844 1219.4 +@ 29 -204.21236307 -1.6D-02 0.63746 0.16572 0.00541 0.01844 1248.2 **************************************************** @@ -19326,7 +19333,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:19 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:04 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -19414,7 +19421,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:04 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042164398E+03 -0.91309E-03 0.18569E+00 @@ -19423,7 +19430,7 @@ Time spent doing total step 40 -0.2042178904E+03 -0.13099E-07 0.36372E-07 50 -0.2042178905E+03 -0.54999E-09 0.48114E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:30 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:14 2011 <<< == Summary Of Results == @@ -19529,40 +19536,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213247E+00 - main loop : 0.106025E+02 - epilogue : 0.255291E-01 - total : 0.108413E+02 - cputime/step: 0.981711E-01 ( 108 evalulations, 47 linesearches) + prologue : 0.214284E+00 + main loop : 0.107849E+02 + epilogue : 0.253432E-01 + total : 0.110245E+02 + cputime/step: 0.998601E-01 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.824120E-01 0.763074E-03 - dot products : 0.195527E+01 0.181044E-01 - geodesic : 0.234644E+01 0.217263E-01 - ffm_dgemm : 0.355295E+00 0.328977E-02 - fmf_dgemm : 0.153277E+01 0.141923E-01 - m_diagonalize : 0.524278E-01 0.485442E-03 + FFTs : 0.871975E-01 0.807385E-03 + dot products : 0.202125E+01 0.187153E-01 + geodesic : 0.235376E+01 0.217940E-01 + ffm_dgemm : 0.350993E+00 0.324993E-02 + fmf_dgemm : 0.153693E+01 0.142309E-01 + m_diagonalize : 0.524096E-01 0.485275E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.206269E+00 0.190990E-02 - local pseudopotentials : 0.407934E-03 0.377717E-05 - non-local pseudopotentials : 0.237674E+01 0.220069E-01 - hartree potentials : 0.130501E-01 0.120834E-03 - ion-ion interaction : 0.146921E+01 0.136038E-01 - structure factors : 0.777225E-01 0.719653E-03 - phase factors : 0.600815E-04 0.556310E-06 - masking and packing : 0.305722E+00 0.283076E-02 - queue fft : 0.269810E+01 0.249824E-01 - queue fft (serial) : 0.142010E+01 0.131491E-01 - queue fft (message passing): 0.998497E+00 0.924534E-02 + exchange correlation : 0.205398E+00 0.190183E-02 + local pseudopotentials : 0.394106E-03 0.364913E-05 + non-local pseudopotentials : 0.251105E+01 0.232505E-01 + hartree potentials : 0.141082E-01 0.130631E-03 + ion-ion interaction : 0.151261E+01 0.140056E-01 + structure factors : 0.790746E-01 0.732172E-03 + phase factors : 0.636578E-04 0.589424E-06 + masking and packing : 0.276647E+00 0.256154E-02 + queue fft : 0.264339E+01 0.244758E-01 + queue fft (serial) : 0.140123E+01 0.129743E-01 + queue fft (message passing): 0.961988E+00 0.890730E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:30 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:15 2011 <<< Line search: step= 1.00 grad=-3.0D-02 hess= 2.4D-02 energy= -204.217890 mode=downhill new step= 0.61 predicted energy= -204.221544 @@ -19656,7 +19663,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:30 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:15 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -19744,7 +19751,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042218922E+03 -0.13912E-03 0.28674E-01 @@ -19753,7 +19760,7 @@ Time spent doing total step 40 -0.2042221118E+03 -0.21134E-08 0.51776E-08 50 -0.2042221118E+03 -0.93904E-09 0.24959E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:25 2011 <<< == Summary Of Results == @@ -19894,44 +19901,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213127E+00 - main loop : 0.967334E+01 - epilogue : 0.248699E-01 - total : 0.991134E+01 - cputime/step: 0.100764E+00 ( 96 evalulations, 42 linesearches) + prologue : 0.212451E+00 + main loop : 0.104055E+02 + epilogue : 0.261149E-01 + total : 0.106440E+02 + cputime/step: 0.108390E+00 ( 96 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.802579E-01 0.836020E-03 - dot products : 0.160248E+01 0.166925E-01 - geodesic : 0.191810E+01 0.199802E-01 - ffm_dgemm : 0.320244E+00 0.333588E-02 - fmf_dgemm : 0.136040E+01 0.141708E-01 - m_diagonalize : 0.468619E-01 0.488145E-03 + FFTs : 0.832989E-01 0.867697E-03 + dot products : 0.185443E+01 0.193169E-01 + geodesic : 0.200153E+01 0.208493E-01 + ffm_dgemm : 0.317984E+00 0.331233E-02 + fmf_dgemm : 0.141290E+01 0.147177E-01 + m_diagonalize : 0.484614E-01 0.504807E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184378E+00 0.192061E-02 - local pseudopotentials : 0.120306E-02 0.125319E-04 - non-local pseudopotentials : 0.201356E+01 0.209746E-01 - hartree potentials : 0.107203E-01 0.111669E-03 - ion-ion interaction : 0.182008E+01 0.189591E-01 - structure factors : 0.716856E-01 0.746725E-03 - phase factors : 0.638962E-04 0.665585E-06 - masking and packing : 0.299142E+00 0.311607E-02 - queue fft : 0.245045E+01 0.255255E-01 - queue fft (serial) : 0.127671E+01 0.132990E-01 - queue fft (message passing): 0.922025E+00 0.960443E-02 + exchange correlation : 0.182781E+00 0.190397E-02 + local pseudopotentials : 0.109100E-02 0.113646E-04 + non-local pseudopotentials : 0.248537E+01 0.258893E-01 + hartree potentials : 0.140233E-01 0.146076E-03 + ion-ion interaction : 0.186758E+01 0.194540E-01 + structure factors : 0.790682E-01 0.823627E-03 + phase factors : 0.579357E-04 0.603497E-06 + masking and packing : 0.251560E+00 0.262041E-02 + queue fft : 0.237787E+01 0.247694E-01 + queue fft (serial) : 0.124443E+01 0.129628E-01 + queue fft (message passing): 0.876632E+00 0.913158E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:40 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:25 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -204.22211178 -9.7D-03 0.31395 0.11010 0.00248 0.00927 1240.1 +@ 30 -204.22211178 -9.7D-03 0.31395 0.11010 0.00248 0.00927 1269.9 **************************************************** @@ -19949,7 +19956,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:25 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -20037,7 +20044,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:25 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042247417E+03 -0.13361E-04 0.34462E-02 @@ -20045,7 +20052,7 @@ Time spent doing total step 30 -0.2042247645E+03 -0.55730E-08 0.16598E-07 40 -0.2042247645E+03 -0.58272E-09 0.30009E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:34 2011 <<< == Summary Of Results == @@ -20151,40 +20158,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212356E+00 - main loop : 0.838265E+01 - epilogue : 0.253630E-01 - total : 0.862037E+01 - cputime/step: 0.974727E-01 ( 86 evalulations, 36 linesearches) + prologue : 0.215199E+00 + main loop : 0.862764E+01 + epilogue : 0.261278E-01 + total : 0.886897E+01 + cputime/step: 0.100321E+00 ( 86 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.669639E-01 0.778650E-03 - dot products : 0.152070E+01 0.176826E-01 - geodesic : 0.172703E+01 0.200817E-01 - ffm_dgemm : 0.273198E+00 0.317673E-02 - fmf_dgemm : 0.119472E+01 0.138921E-01 - m_diagonalize : 0.420136E-01 0.488531E-03 + FFTs : 0.696619E-01 0.810022E-03 + dot products : 0.159146E+01 0.185053E-01 + geodesic : 0.176715E+01 0.205482E-01 + ffm_dgemm : 0.272582E+00 0.316956E-02 + fmf_dgemm : 0.122244E+01 0.142144E-01 + m_diagonalize : 0.425291E-01 0.494524E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.164109E+00 0.190824E-02 - local pseudopotentials : 0.406027E-03 0.472124E-05 - non-local pseudopotentials : 0.195305E+01 0.227099E-01 - hartree potentials : 0.106034E-01 0.123296E-03 - ion-ion interaction : 0.117451E+01 0.136571E-01 - structure factors : 0.633664E-01 0.736819E-03 - phase factors : 0.610352E-04 0.709711E-06 - masking and packing : 0.247669E+00 0.287988E-02 - queue fft : 0.215193E+01 0.250224E-01 - queue fft (serial) : 0.112765E+01 0.131122E-01 - queue fft (message passing): 0.800766E+00 0.931123E-02 + exchange correlation : 0.163523E+00 0.190143E-02 + local pseudopotentials : 0.418901E-03 0.487095E-05 + non-local pseudopotentials : 0.206910E+01 0.240593E-01 + hartree potentials : 0.116365E-01 0.135308E-03 + ion-ion interaction : 0.120626E+01 0.140263E-01 + structure factors : 0.648391E-01 0.753943E-03 + phase factors : 0.591278E-04 0.687533E-06 + masking and packing : 0.224252E+00 0.260759E-02 + queue fft : 0.213093E+01 0.247782E-01 + queue fft (serial) : 0.111812E+01 0.130015E-01 + queue fft (message passing): 0.784375E+00 0.912064E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:34 2011 <<< Line search: step= 1.00 grad=-4.0D-03 hess= 1.4D-03 energy= -204.224764 mode=downhill new step= 1.47 predicted energy= -204.225071 @@ -20278,7 +20285,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:34 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -20366,7 +20373,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:34 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042250632E+03 -0.29879E-05 0.77391E-03 @@ -20374,7 +20381,7 @@ Time spent doing total step 30 -0.2042250682E+03 -0.12553E-08 0.33177E-08 40 -0.2042250682E+03 -0.74269E-09 0.58607E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:42 2011 <<< == Summary Of Results == @@ -20515,44 +20522,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213504E+00 - main loop : 0.754374E+01 - epilogue : 0.287631E-01 - total : 0.778601E+01 - cputime/step: 0.104774E+00 ( 72 evalulations, 31 linesearches) + prologue : 0.213872E+00 + main loop : 0.803976E+01 + epilogue : 0.254412E-01 + total : 0.827908E+01 + cputime/step: 0.111663E+00 ( 72 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.614326E-01 0.853231E-03 - dot products : 0.124133E+01 0.172407E-01 - geodesic : 0.135809E+01 0.188623E-01 - ffm_dgemm : 0.235204E+00 0.326672E-02 - fmf_dgemm : 0.101327E+01 0.140732E-01 - m_diagonalize : 0.358155E-01 0.497437E-03 + FFTs : 0.642705E-01 0.892646E-03 + dot products : 0.140490E+01 0.195124E-01 + geodesic : 0.141926E+01 0.197119E-01 + ffm_dgemm : 0.237642E+00 0.330059E-02 + fmf_dgemm : 0.105852E+01 0.147017E-01 + m_diagonalize : 0.368464E-01 0.511756E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.137702E+00 0.191253E-02 - local pseudopotentials : 0.111198E-02 0.154442E-04 - non-local pseudopotentials : 0.167012E+01 0.231961E-01 - hartree potentials : 0.879717E-02 0.122183E-03 - ion-ion interaction : 0.152880E+01 0.212333E-01 - structure factors : 0.588391E-01 0.817209E-03 - phase factors : 0.638962E-04 0.887447E-06 - masking and packing : 0.216048E+00 0.300066E-02 - queue fft : 0.180877E+01 0.251218E-01 - queue fft (serial) : 0.944960E+00 0.131244E-01 - queue fft (message passing): 0.676557E+00 0.939662E-02 + exchange correlation : 0.137077E+00 0.190385E-02 + local pseudopotentials : 0.117683E-02 0.163449E-04 + non-local pseudopotentials : 0.195842E+01 0.272002E-01 + hartree potentials : 0.103598E-01 0.143886E-03 + ion-ion interaction : 0.155028E+01 0.215317E-01 + structure factors : 0.631213E-01 0.876685E-03 + phase factors : 0.681877E-04 0.947052E-06 + masking and packing : 0.193635E+00 0.268938E-02 + queue fft : 0.180010E+01 0.250014E-01 + queue fft (serial) : 0.935874E+00 0.129983E-01 + queue fft (message passing): 0.669200E+00 0.929444E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:42 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -204.22506822 -3.0D-03 0.17851 0.07264 0.00126 0.00341 1256.5 +@ 31 -204.22506822 -3.0D-03 0.17851 0.07264 0.00126 0.00341 1287.0 **************************************************** @@ -20570,7 +20577,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:42 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -20658,7 +20665,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042264795E+03 -0.11915E-04 0.22875E-02 @@ -20666,7 +20673,7 @@ Time spent doing total step 30 -0.2042264994E+03 -0.47395E-08 0.12563E-07 40 -0.2042264994E+03 -0.71790E-09 0.39721E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:50 2011 <<< == Summary Of Results == @@ -20772,40 +20779,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.215947E+00 - main loop : 0.818931E+01 - epilogue : 0.260210E-01 - total : 0.843128E+01 - cputime/step: 0.952245E-01 ( 86 evalulations, 36 linesearches) + prologue : 0.214997E+00 + main loop : 0.798865E+01 + epilogue : 0.249519E-01 + total : 0.822860E+01 + cputime/step: 0.928913E-01 ( 86 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.722446E-01 0.840054E-03 - dot products : 0.134112E+01 0.155945E-01 - geodesic : 0.182835E+01 0.212599E-01 - ffm_dgemm : 0.285875E+00 0.332413E-02 - fmf_dgemm : 0.131957E+01 0.153438E-01 - m_diagonalize : 0.424774E-01 0.493923E-03 + FFTs : 0.694094E-01 0.807086E-03 + dot products : 0.140046E+01 0.162844E-01 + geodesic : 0.165697E+01 0.192671E-01 + ffm_dgemm : 0.265068E+00 0.308219E-02 + fmf_dgemm : 0.114003E+01 0.132561E-01 + m_diagonalize : 0.411303E-01 0.478259E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.165502E+00 0.192445E-02 - local pseudopotentials : 0.402927E-03 0.468520E-05 - non-local pseudopotentials : 0.163523E+01 0.190143E-01 - hartree potentials : 0.837302E-02 0.973607E-04 - ion-ion interaction : 0.117766E+01 0.136937E-01 - structure factors : 0.610187E-01 0.709520E-03 + exchange correlation : 0.163592E+00 0.190223E-02 + local pseudopotentials : 0.424862E-03 0.494025E-05 + non-local pseudopotentials : 0.174189E+01 0.202545E-01 + hartree potentials : 0.104699E-01 0.121743E-03 + ion-ion interaction : 0.120681E+01 0.140327E-01 + structure factors : 0.583761E-01 0.678792E-03 phase factors : 0.569820E-04 0.662582E-06 - masking and packing : 0.312137E+00 0.362950E-02 - queue fft : 0.232023E+01 0.269795E-01 - queue fft (serial) : 0.117949E+01 0.137150E-01 - queue fft (message passing): 0.902143E+00 0.104900E-01 + masking and packing : 0.221525E+00 0.257587E-02 + queue fft : 0.207329E+01 0.241080E-01 + queue fft (serial) : 0.112021E+01 0.130257E-01 + queue fft (message passing): 0.737961E+00 0.858094E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:05 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:51 2011 <<< Line search: step= 1.00 grad=-2.0D-03 hess= 5.4D-04 energy= -204.226499 mode=downhill new step= 1.82 predicted energy= -204.226864 @@ -20899,7 +20906,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:05 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:51 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -20987,7 +20994,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:05 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042268594E+03 -0.80311E-05 0.15478E-02 @@ -20995,7 +21002,7 @@ Time spent doing total step 30 -0.2042268728E+03 -0.30509E-08 0.84956E-08 40 -0.2042268728E+03 -0.95233E-09 0.17810E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:58 2011 <<< == Summary Of Results == @@ -21136,44 +21143,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213799E+00 - main loop : 0.835416E+01 - epilogue : 0.255852E-01 - total : 0.859354E+01 - cputime/step: 0.103138E+00 ( 81 evalulations, 34 linesearches) + prologue : 0.212033E+00 + main loop : 0.795956E+01 + epilogue : 0.272739E-01 + total : 0.819887E+01 + cputime/step: 0.982662E-01 ( 81 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.671391E-01 0.828878E-03 - dot products : 0.144754E+01 0.178709E-01 - geodesic : 0.162806E+01 0.200995E-01 - ffm_dgemm : 0.256828E+00 0.317071E-02 - fmf_dgemm : 0.111662E+01 0.137855E-01 - m_diagonalize : 0.393970E-01 0.486383E-03 + FFTs : 0.699100E-01 0.863087E-03 + dot products : 0.133140E+01 0.164371E-01 + geodesic : 0.156686E+01 0.193439E-01 + ffm_dgemm : 0.248083E+00 0.306275E-02 + fmf_dgemm : 0.105883E+01 0.130720E-01 + m_diagonalize : 0.386541E-01 0.477211E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.154766E+00 0.191069E-02 - local pseudopotentials : 0.105214E-02 0.129894E-04 - non-local pseudopotentials : 0.186419E+01 0.230147E-01 - hartree potentials : 0.975513E-02 0.120434E-03 - ion-ion interaction : 0.152653E+01 0.188461E-01 - structure factors : 0.620060E-01 0.765506E-03 - phase factors : 0.588894E-04 0.727029E-06 - masking and packing : 0.236820E+00 0.292370E-02 - queue fft : 0.202996E+01 0.250612E-01 - queue fft (serial) : 0.106153E+01 0.131053E-01 - queue fft (message passing): 0.758247E+00 0.936107E-02 + exchange correlation : 0.154237E+00 0.190416E-02 + local pseudopotentials : 0.110292E-02 0.136163E-04 + non-local pseudopotentials : 0.163963E+01 0.202423E-01 + hartree potentials : 0.952387E-02 0.117579E-03 + ion-ion interaction : 0.156271E+01 0.192927E-01 + structure factors : 0.569444E-01 0.703017E-03 + phase factors : 0.572205E-04 0.706425E-06 + masking and packing : 0.207276E+00 0.255896E-02 + queue fft : 0.194326E+01 0.239909E-01 + queue fft (serial) : 0.105186E+01 0.129859E-01 + queue fft (message passing): 0.687916E+00 0.849279E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:13 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:59 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -204.22687281 -1.8D-03 0.13935 0.05355 0.00133 0.00433 1273.6 +@ 32 -204.22687281 -1.8D-03 0.13935 0.05355 0.00133 0.00433 1303.5 **************************************************** @@ -21191,7 +21198,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:13 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:59 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -21279,7 +21286,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042276678E+03 -0.56779E-05 0.10725E-02 @@ -21287,7 +21294,7 @@ Time spent doing total step 30 -0.2042276778E+03 -0.14107E-08 0.40307E-08 40 -0.2042276778E+03 -0.66385E-09 0.22133E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:07 2011 <<< == Summary Of Results == @@ -21393,40 +21400,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213492E+00 - main loop : 0.754431E+01 - epilogue : 0.258241E-01 - total : 0.778363E+01 - cputime/step: 0.992673E-01 ( 76 evalulations, 32 linesearches) + prologue : 0.215497E+00 + main loop : 0.782445E+01 + epilogue : 0.256541E-01 + total : 0.806560E+01 + cputime/step: 0.102953E+00 ( 76 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.591452E-01 0.778226E-03 - dot products : 0.133956E+01 0.176258E-01 - geodesic : 0.151653E+01 0.199544E-01 - ffm_dgemm : 0.243693E+00 0.320649E-02 - fmf_dgemm : 0.104895E+01 0.138020E-01 - m_diagonalize : 0.371556E-01 0.488890E-03 + FFTs : 0.626080E-01 0.823790E-03 + dot products : 0.141501E+01 0.186186E-01 + geodesic : 0.156293E+01 0.205649E-01 + ffm_dgemm : 0.242738E+00 0.319392E-02 + fmf_dgemm : 0.108150E+01 0.142302E-01 + m_diagonalize : 0.381243E-01 0.501636E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144863E+00 0.190609E-02 - local pseudopotentials : 0.440121E-03 0.579106E-05 - non-local pseudopotentials : 0.172284E+01 0.226690E-01 - hartree potentials : 0.940371E-02 0.123733E-03 - ion-ion interaction : 0.117526E+01 0.154639E-01 - structure factors : 0.593286E-01 0.780639E-03 - phase factors : 0.579357E-04 0.762312E-06 - masking and packing : 0.220358E+00 0.289945E-02 - queue fft : 0.190246E+01 0.250323E-01 - queue fft (serial) : 0.996641E+00 0.131137E-01 - queue fft (message passing): 0.708022E+00 0.931608E-02 + exchange correlation : 0.144532E+00 0.190174E-02 + local pseudopotentials : 0.408888E-03 0.538010E-05 + non-local pseudopotentials : 0.187445E+01 0.246638E-01 + hartree potentials : 0.108275E-01 0.142468E-03 + ion-ion interaction : 0.120096E+01 0.158022E-01 + structure factors : 0.615067E-01 0.809299E-03 + phase factors : 0.538826E-04 0.708982E-06 + masking and packing : 0.199573E+00 0.262596E-02 + queue fft : 0.187207E+01 0.246325E-01 + queue fft (serial) : 0.984007E+00 0.129475E-01 + queue fft (message passing): 0.688097E+00 0.905391E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:07 2011 <<< Line search: step= 1.00 grad=-1.2D-03 hess= 3.5D-04 energy= -204.227678 mode=downhill new step= 1.65 predicted energy= -204.227825 @@ -21520,7 +21527,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:07 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -21608,7 +21615,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042278218E+03 -0.23919E-05 0.45107E-03 @@ -21616,7 +21623,7 @@ Time spent doing total step 30 -0.2042278260E+03 -0.53038E-09 0.17048E-08 40 -0.2042278260E+03 -0.59330E-09 0.31259E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:15 2011 <<< == Summary Of Results == @@ -21757,44 +21764,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212798E+00 - main loop : 0.763169E+01 - epilogue : 0.264010E-01 - total : 0.787089E+01 - cputime/step: 0.104544E+00 ( 73 evalulations, 31 linesearches) + prologue : 0.213528E+00 + main loop : 0.796139E+01 + epilogue : 0.277290E-01 + total : 0.820265E+01 + cputime/step: 0.109060E+00 ( 73 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.619016E-01 0.847967E-03 - dot products : 0.124213E+01 0.170155E-01 - geodesic : 0.150566E+01 0.206255E-01 - ffm_dgemm : 0.240678E+00 0.329695E-02 - fmf_dgemm : 0.105506E+01 0.144528E-01 - m_diagonalize : 0.366232E-01 0.501688E-03 + FFTs : 0.645912E-01 0.884811E-03 + dot products : 0.138581E+01 0.189837E-01 + geodesic : 0.149898E+01 0.205340E-01 + ffm_dgemm : 0.232501E+00 0.318495E-02 + fmf_dgemm : 0.102999E+01 0.141095E-01 + m_diagonalize : 0.366535E-01 0.502103E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.139991E+00 0.191769E-02 - local pseudopotentials : 0.111914E-02 0.153306E-04 - non-local pseudopotentials : 0.157280E+01 0.215452E-01 - hartree potentials : 0.748158E-02 0.102487E-03 - ion-ion interaction : 0.152710E+01 0.209192E-01 - structure factors : 0.579581E-01 0.793947E-03 - phase factors : 0.579357E-04 0.793640E-06 - masking and packing : 0.240175E+00 0.329007E-02 - queue fft : 0.189755E+01 0.259939E-01 - queue fft (serial) : 0.982795E+00 0.134630E-01 - queue fft (message passing): 0.719525E+00 0.985651E-02 + exchange correlation : 0.139178E+00 0.190655E-02 + local pseudopotentials : 0.110602E-02 0.151510E-04 + non-local pseudopotentials : 0.183788E+01 0.251764E-01 + hartree potentials : 0.997972E-02 0.136709E-03 + ion-ion interaction : 0.157012E+01 0.215085E-01 + structure factors : 0.609963E-01 0.835566E-03 + phase factors : 0.660419E-04 0.904684E-06 + masking and packing : 0.192489E+00 0.263683E-02 + queue fft : 0.179111E+01 0.245357E-01 + queue fft (serial) : 0.946148E+00 0.129609E-01 + queue fft (message passing): 0.654231E+00 0.896207E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:29 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:15 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -204.22782604 -9.5D-04 0.08039 0.03813 0.00105 0.00385 1289.3 +@ 33 -204.22782604 -9.5D-04 0.08039 0.03813 0.00105 0.00385 1319.7 ok **************************************************** @@ -21812,7 +21819,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:29 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:15 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -21900,7 +21907,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042281466E+03 -0.17109E-05 0.38329E-03 @@ -21908,7 +21915,7 @@ Time spent doing total step 30 -0.2042281498E+03 -0.11790E-08 0.23433E-08 40 -0.2042281498E+03 -0.56070E-09 0.20877E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:23 2011 <<< == Summary Of Results == @@ -22014,40 +22021,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213504E+00 - main loop : 0.740201E+01 - epilogue : 0.249650E-01 - total : 0.764048E+01 - cputime/step: 0.986935E-01 ( 75 evalulations, 32 linesearches) + prologue : 0.215339E+00 + main loop : 0.740487E+01 + epilogue : 0.256820E-01 + total : 0.764589E+01 + cputime/step: 0.987316E-01 ( 75 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.584276E-01 0.779034E-03 - dot products : 0.128371E+01 0.171162E-01 - geodesic : 0.143701E+01 0.191601E-01 - ffm_dgemm : 0.242923E+00 0.323897E-02 - fmf_dgemm : 0.105093E+01 0.140124E-01 - m_diagonalize : 0.404909E-01 0.539878E-03 + FFTs : 0.614331E-01 0.819108E-03 + dot products : 0.128082E+01 0.170777E-01 + geodesic : 0.143033E+01 0.190710E-01 + ffm_dgemm : 0.239026E+00 0.318701E-02 + fmf_dgemm : 0.104501E+01 0.139335E-01 + m_diagonalize : 0.377212E-01 0.502949E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143164E+00 0.190885E-02 - local pseudopotentials : 0.401020E-03 0.534693E-05 - non-local pseudopotentials : 0.169228E+01 0.225637E-01 - hartree potentials : 0.911975E-02 0.121597E-03 - ion-ion interaction : 0.117487E+01 0.156649E-01 - structure factors : 0.587461E-01 0.783281E-03 - phase factors : 0.672340E-04 0.896454E-06 - masking and packing : 0.216570E+00 0.288760E-02 - queue fft : 0.187726E+01 0.250301E-01 - queue fft (serial) : 0.983173E+00 0.131090E-01 - queue fft (message passing): 0.698589E+00 0.931451E-02 + exchange correlation : 0.142730E+00 0.190307E-02 + local pseudopotentials : 0.391006E-03 0.521342E-05 + non-local pseudopotentials : 0.169888E+01 0.226517E-01 + hartree potentials : 0.999427E-02 0.133257E-03 + ion-ion interaction : 0.120054E+01 0.160072E-01 + structure factors : 0.585539E-01 0.780719E-03 + phase factors : 0.610352E-04 0.813802E-06 + masking and packing : 0.193996E+00 0.258662E-02 + queue fft : 0.183024E+01 0.244032E-01 + queue fft (serial) : 0.973145E+00 0.129753E-01 + queue fft (message passing): 0.662617E+00 0.883489E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:23 2011 <<< Line search: step= 1.00 grad=-4.4D-04 hess= 1.1D-04 energy= -204.228150 mode=downhill new step= 1.94 predicted energy= -204.228249 @@ -22141,7 +22148,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:23 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -22229,7 +22236,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042282463E+03 -0.15095E-05 0.33762E-03 @@ -22237,7 +22244,7 @@ Time spent doing total step 30 -0.2042282492E+03 -0.12921E-08 0.22185E-08 40 -0.2042282492E+03 -0.75163E-09 0.58598E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:31 2011 <<< == Summary Of Results == @@ -22378,44 +22385,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213300E+00 - main loop : 0.774579E+01 - epilogue : 0.257530E-01 - total : 0.798484E+01 - cputime/step: 0.106107E+00 ( 73 evalulations, 31 linesearches) + prologue : 0.213130E+00 + main loop : 0.808507E+01 + epilogue : 0.254200E-01 + total : 0.832362E+01 + cputime/step: 0.110754E+00 ( 73 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.606971E-01 0.831467E-03 - dot products : 0.132583E+01 0.181621E-01 - geodesic : 0.148121E+01 0.202906E-01 - ffm_dgemm : 0.234530E+00 0.321275E-02 - fmf_dgemm : 0.101211E+01 0.138646E-01 - m_diagonalize : 0.364561E-01 0.499399E-03 + FFTs : 0.644779E-01 0.883259E-03 + dot products : 0.140381E+01 0.192302E-01 + geodesic : 0.152376E+01 0.208735E-01 + ffm_dgemm : 0.235285E+00 0.322309E-02 + fmf_dgemm : 0.104613E+01 0.143305E-01 + m_diagonalize : 0.368056E-01 0.504187E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.139292E+00 0.190811E-02 - local pseudopotentials : 0.111508E-02 0.152751E-04 - non-local pseudopotentials : 0.171723E+01 0.235237E-01 - hartree potentials : 0.887704E-02 0.121603E-03 - ion-ion interaction : 0.152590E+01 0.209028E-01 - structure factors : 0.594575E-01 0.814487E-03 - phase factors : 0.622272E-04 0.852428E-06 - masking and packing : 0.214090E+00 0.293274E-02 - queue fft : 0.182726E+01 0.250309E-01 - queue fft (serial) : 0.955613E+00 0.130906E-01 - queue fft (message passing): 0.681523E+00 0.933594E-02 + exchange correlation : 0.138991E+00 0.190398E-02 + local pseudopotentials : 0.110888E-02 0.151902E-04 + non-local pseudopotentials : 0.185771E+01 0.254480E-01 + hartree potentials : 0.101438E-01 0.138956E-03 + ion-ion interaction : 0.161884E+01 0.221759E-01 + structure factors : 0.611444E-01 0.837594E-03 + phase factors : 0.591278E-04 0.809970E-06 + masking and packing : 0.193202E+00 0.264660E-02 + queue fft : 0.179952E+01 0.246509E-01 + queue fft (serial) : 0.944645E+00 0.129403E-01 + queue fft (message passing): 0.660809E+00 0.905218E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:31 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -204.22824919 -4.2D-04 0.05834 0.02779 0.00075 0.00324 1304.9 +@ 34 -204.22824919 -4.2D-04 0.05834 0.02779 0.00075 0.00324 1335.7 ok **************************************************** @@ -22433,7 +22440,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:45 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:31 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -22521,7 +22528,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042285211E+03 -0.96868E-06 0.20380E-03 @@ -22529,7 +22536,7 @@ Time spent doing total step 30 -0.2042285227E+03 -0.79780E-09 0.17554E-08 40 -0.2042285227E+03 -0.30997E-09 0.33656E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:52 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:39 2011 <<< == Summary Of Results == @@ -22635,40 +22642,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213134E+00 - main loop : 0.725399E+01 - epilogue : 0.283608E-01 - total : 0.749549E+01 - cputime/step: 0.993698E-01 ( 73 evalulations, 31 linesearches) + prologue : 0.215222E+00 + main loop : 0.751437E+01 + epilogue : 0.267010E-01 + total : 0.775629E+01 + cputime/step: 0.102937E+00 ( 73 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.607321E-01 0.831947E-03 - dot products : 0.119183E+01 0.163264E-01 - geodesic : 0.156156E+01 0.213912E-01 - ffm_dgemm : 0.244258E+00 0.334601E-02 - fmf_dgemm : 0.110219E+01 0.150984E-01 - m_diagonalize : 0.366111E-01 0.501522E-03 + FFTs : 0.598269E-01 0.819546E-03 + dot products : 0.134861E+01 0.184741E-01 + geodesic : 0.150557E+01 0.206243E-01 + ffm_dgemm : 0.234101E+00 0.320686E-02 + fmf_dgemm : 0.103072E+01 0.141194E-01 + m_diagonalize : 0.367808E-01 0.503847E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.140348E+00 0.192257E-02 - local pseudopotentials : 0.394106E-03 0.539871E-05 - non-local pseudopotentials : 0.147972E+01 0.202702E-01 - hartree potentials : 0.754428E-02 0.103346E-03 - ion-ion interaction : 0.117854E+01 0.161445E-01 - structure factors : 0.582387E-01 0.797791E-03 - phase factors : 0.619888E-04 0.849162E-06 - masking and packing : 0.259222E+00 0.355098E-02 - queue fft : 0.194956E+01 0.267063E-01 - queue fft (serial) : 0.991421E+00 0.135811E-01 - queue fft (message passing): 0.756114E+00 0.103577E-01 + exchange correlation : 0.138937E+00 0.190324E-02 + local pseudopotentials : 0.399113E-03 0.546730E-05 + non-local pseudopotentials : 0.176112E+01 0.241249E-01 + hartree potentials : 0.101411E-01 0.138920E-03 + ion-ion interaction : 0.121951E+01 0.167056E-01 + structure factors : 0.594792E-01 0.814784E-03 + phase factors : 0.641346E-04 0.878556E-06 + masking and packing : 0.190132E+00 0.260455E-02 + queue fft : 0.178654E+01 0.244732E-01 + queue fft (serial) : 0.947710E+00 0.129823E-01 + queue fft (message passing): 0.648555E+00 0.888431E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:39 2011 <<< Line search: step= 1.00 grad=-3.5D-04 hess= 7.5D-05 energy= -204.228523 mode=downhill new step= 2.32 predicted energy= -204.228653 @@ -22762,7 +22769,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:39 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -22850,7 +22857,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042286504E+03 -0.16775E-05 0.35402E-03 @@ -22858,7 +22865,7 @@ Time spent doing total step 30 -0.2042286530E+03 -0.91254E-09 0.28695E-08 40 -0.2042286530E+03 -0.59260E-09 0.63368E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:46 2011 <<< == Summary Of Results == @@ -22999,44 +23006,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.216095E+00 - main loop : 0.771716E+01 - epilogue : 0.252988E-01 - total : 0.795855E+01 - cputime/step: 0.107183E+00 ( 72 evalulations, 31 linesearches) + prologue : 0.213055E+00 + main loop : 0.766786E+01 + epilogue : 0.251110E-01 + total : 0.790602E+01 + cputime/step: 0.106498E+00 ( 72 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.622349E-01 0.864373E-03 - dot products : 0.127497E+01 0.177079E-01 - geodesic : 0.153962E+01 0.213836E-01 - ffm_dgemm : 0.240902E+00 0.334586E-02 - fmf_dgemm : 0.108230E+01 0.150319E-01 - m_diagonalize : 0.367913E-01 0.510991E-03 + FFTs : 0.621552E-01 0.863267E-03 + dot products : 0.130606E+01 0.181397E-01 + geodesic : 0.145774E+01 0.202464E-01 + ffm_dgemm : 0.230977E+00 0.320802E-02 + fmf_dgemm : 0.995293E+00 0.138235E-01 + m_diagonalize : 0.362771E-01 0.503848E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.138032E+00 0.191711E-02 - local pseudopotentials : 0.124025E-02 0.172257E-04 - non-local pseudopotentials : 0.163541E+01 0.227140E-01 - hartree potentials : 0.805020E-02 0.111808E-03 - ion-ion interaction : 0.153067E+01 0.212592E-01 - structure factors : 0.594025E-01 0.825034E-03 - phase factors : 0.548363E-04 0.761615E-06 - masking and packing : 0.238136E+00 0.330744E-02 - queue fft : 0.187391E+01 0.260265E-01 - queue fft (serial) : 0.964333E+00 0.133935E-01 - queue fft (message passing): 0.717048E+00 0.995900E-02 + exchange correlation : 0.137072E+00 0.190378E-02 + local pseudopotentials : 0.107980E-02 0.149972E-04 + non-local pseudopotentials : 0.169783E+01 0.235810E-01 + hartree potentials : 0.873423E-02 0.121309E-03 + ion-ion interaction : 0.156689E+01 0.217623E-01 + structure factors : 0.584648E-01 0.812011E-03 + phase factors : 0.610352E-04 0.847711E-06 + masking and packing : 0.187116E+00 0.259883E-02 + queue fft : 0.174788E+01 0.242762E-01 + queue fft (serial) : 0.933690E+00 0.129679E-01 + queue fft (message passing): 0.629564E+00 0.874394E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:00 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:47 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -204.22865304 -4.0D-04 0.09772 0.03008 0.00087 0.00306 1320.4 +@ 35 -204.22865304 -4.0D-04 0.09772 0.03008 0.00087 0.00306 1351.4 ok **************************************************** @@ -23054,7 +23061,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:47 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -23142,14 +23149,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:00 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042288565E+03 -0.10659E-05 0.20019E-03 20 -0.2042288583E+03 -0.13368E-07 0.50156E-07 30 -0.2042288583E+03 -0.72484E-09 0.47437E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:06 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:53 2011 <<< == Summary Of Results == @@ -23255,40 +23262,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214243E+00 - main loop : 0.618145E+01 - epilogue : 0.252340E-01 - total : 0.642093E+01 - cputime/step: 0.981183E-01 ( 63 evalulations, 27 linesearches) + prologue : 0.214256E+00 + main loop : 0.609008E+01 + epilogue : 0.249388E-01 + total : 0.632928E+01 + cputime/step: 0.966680E-01 ( 63 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.495856E-01 0.787073E-03 - dot products : 0.110624E+01 0.175593E-01 - geodesic : 0.126635E+01 0.201008E-01 - ffm_dgemm : 0.205268E+00 0.325822E-02 - fmf_dgemm : 0.890113E+00 0.141288E-01 - m_diagonalize : 0.315020E-01 0.500032E-03 + FFTs : 0.510108E-01 0.809696E-03 + dot products : 0.107448E+01 0.170552E-01 + geodesic : 0.123703E+01 0.196354E-01 + ffm_dgemm : 0.201055E+00 0.319134E-02 + fmf_dgemm : 0.861097E+00 0.136682E-01 + m_diagonalize : 0.315850E-01 0.501349E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.120137E+00 0.190694E-02 - local pseudopotentials : 0.385046E-03 0.611184E-05 - non-local pseudopotentials : 0.141822E+01 0.225114E-01 - hartree potentials : 0.795388E-02 0.126252E-03 - ion-ion interaction : 0.881356E+00 0.139898E-01 - structure factors : 0.468187E-01 0.743154E-03 - phase factors : 0.600815E-04 0.953674E-06 - masking and packing : 0.182333E+00 0.289418E-02 - queue fft : 0.157167E+01 0.249472E-01 - queue fft (serial) : 0.824495E+00 0.130872E-01 - queue fft (message passing): 0.583391E+00 0.926017E-02 + exchange correlation : 0.119840E+00 0.190222E-02 + local pseudopotentials : 0.389099E-03 0.617618E-05 + non-local pseudopotentials : 0.136016E+01 0.215899E-01 + hartree potentials : 0.774670E-02 0.122963E-03 + ion-ion interaction : 0.927500E+00 0.147222E-01 + structure factors : 0.448623E-01 0.712100E-03 + phase factors : 0.591278E-04 0.938537E-06 + masking and packing : 0.162623E+00 0.258132E-02 + queue fft : 0.152277E+01 0.241710E-01 + queue fft (serial) : 0.815447E+00 0.129436E-01 + queue fft (message passing): 0.546019E+00 0.866697E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:53 2011 <<< Line search: step= 1.00 grad=-2.7D-04 hess= 6.0D-05 energy= -204.228858 mode=downhill new step= 2.21 predicted energy= -204.228946 @@ -23382,7 +23389,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:53 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -23470,14 +23477,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042289443E+03 -0.15692E-05 0.29467E-03 20 -0.2042289470E+03 -0.20098E-07 0.73497E-07 30 -0.2042289470E+03 -0.51255E-09 0.83231E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:59 2011 <<< == Summary Of Results == @@ -23618,44 +23625,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.211998E+00 - main loop : 0.686508E+01 - epilogue : 0.255301E-01 - total : 0.710261E+01 - cputime/step: 0.105617E+00 ( 65 evalulations, 29 linesearches) + prologue : 0.212651E+00 + main loop : 0.660788E+01 + epilogue : 0.257959E-01 + total : 0.684632E+01 + cputime/step: 0.101660E+00 ( 65 evalulations, 29 linesearches) Time spent doing total step - FFTs : 0.555456E-01 0.854547E-03 - dot products : 0.120402E+01 0.185234E-01 - geodesic : 0.135729E+01 0.208813E-01 - ffm_dgemm : 0.219860E+00 0.338246E-02 - fmf_dgemm : 0.945629E+00 0.145481E-01 - m_diagonalize : 0.337460E-01 0.519169E-03 + FFTs : 0.563672E-01 0.867187E-03 + dot products : 0.112131E+01 0.172509E-01 + geodesic : 0.130624E+01 0.200960E-01 + ffm_dgemm : 0.212619E+00 0.327106E-02 + fmf_dgemm : 0.896827E+00 0.137973E-01 + m_diagonalize : 0.333476E-01 0.513040E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.124348E+00 0.191305E-02 - local pseudopotentials : 0.129676E-02 0.199501E-04 - non-local pseudopotentials : 0.154524E+01 0.237729E-01 - hartree potentials : 0.814843E-02 0.125360E-03 - ion-ion interaction : 0.123437E+01 0.189903E-01 - structure factors : 0.493641E-01 0.759448E-03 - phase factors : 0.610352E-04 0.939002E-06 - masking and packing : 0.190940E+00 0.293754E-02 - queue fft : 0.162674E+01 0.250268E-01 - queue fft (serial) : 0.850882E+00 0.130905E-01 - queue fft (message passing): 0.607714E+00 0.934945E-02 + exchange correlation : 0.123711E+00 0.190324E-02 + local pseudopotentials : 0.111103E-02 0.170928E-04 + non-local pseudopotentials : 0.139690E+01 0.214908E-01 + hartree potentials : 0.765920E-02 0.117834E-03 + ion-ion interaction : 0.127864E+01 0.196714E-01 + structure factors : 0.455132E-01 0.700202E-03 + phase factors : 0.619888E-04 0.953674E-06 + masking and packing : 0.169278E+00 0.260428E-02 + queue fft : 0.156523E+01 0.240805E-01 + queue fft (serial) : 0.845466E+00 0.130072E-01 + queue fft (message passing): 0.556553E+00 0.856235E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:00 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -204.22894703 -2.9D-04 0.09683 0.03167 0.00080 0.00303 1333.9 +@ 36 -204.22894703 -2.9D-04 0.09683 0.03167 0.00080 0.00303 1364.6 ok **************************************************** @@ -23673,7 +23680,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:00 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -23761,7 +23768,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042291052E+03 -0.90892E-06 0.15899E-03 @@ -23769,7 +23776,7 @@ Time spent doing total step 30 -0.2042291070E+03 -0.82330E-09 0.26881E-08 40 -0.2042291070E+03 -0.76473E-09 0.38568E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:08 2011 <<< == Summary Of Results == @@ -23875,40 +23882,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212627E+00 - main loop : 0.739037E+01 - epilogue : 0.268118E-01 - total : 0.762981E+01 - cputime/step: 0.985383E-01 ( 75 evalulations, 31 linesearches) + prologue : 0.216554E+00 + main loop : 0.772920E+01 + epilogue : 0.255661E-01 + total : 0.797132E+01 + cputime/step: 0.103056E+00 ( 75 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.588026E-01 0.784035E-03 - dot products : 0.129403E+01 0.172538E-01 - geodesic : 0.152150E+01 0.202866E-01 - ffm_dgemm : 0.235750E+00 0.314334E-02 - fmf_dgemm : 0.101683E+01 0.135578E-01 - m_diagonalize : 0.360780E-01 0.481040E-03 + FFTs : 0.618091E-01 0.824121E-03 + dot products : 0.140047E+01 0.186730E-01 + geodesic : 0.156598E+01 0.208798E-01 + ffm_dgemm : 0.234556E+00 0.312741E-02 + fmf_dgemm : 0.105118E+01 0.140158E-01 + m_diagonalize : 0.367494E-01 0.489992E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143320E+00 0.191093E-02 - local pseudopotentials : 0.402927E-03 0.537237E-05 - non-local pseudopotentials : 0.162320E+01 0.216426E-01 - hartree potentials : 0.868869E-02 0.115849E-03 - ion-ion interaction : 0.117485E+01 0.156647E-01 - structure factors : 0.578237E-01 0.770982E-03 - phase factors : 0.641346E-04 0.855128E-06 - masking and packing : 0.225347E+00 0.300462E-02 - queue fft : 0.189497E+01 0.252663E-01 - queue fft (serial) : 0.989805E+00 0.131974E-01 - queue fft (message passing): 0.708634E+00 0.944845E-02 + exchange correlation : 0.142660E+00 0.190213E-02 + local pseudopotentials : 0.427961E-03 0.570615E-05 + non-local pseudopotentials : 0.181639E+01 0.242185E-01 + hartree potentials : 0.106428E-01 0.141904E-03 + ion-ion interaction : 0.122891E+01 0.163855E-01 + structure factors : 0.603294E-01 0.804392E-03 + phase factors : 0.598431E-04 0.797908E-06 + masking and packing : 0.196475E+00 0.261966E-02 + queue fft : 0.184203E+01 0.245604E-01 + queue fft (serial) : 0.971335E+00 0.129511E-01 + queue fft (message passing): 0.675035E+00 0.900046E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:08 2011 <<< Line search: step= 1.00 grad=-2.2D-04 hess= 5.8D-05 energy= -204.229107 mode=downhill new step= 1.88 predicted energy= -204.229152 @@ -24002,7 +24009,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:08 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -24090,7 +24097,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:08 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042291500E+03 -0.69723E-06 0.12251E-03 @@ -24098,7 +24105,7 @@ Time spent doing total step 30 -0.2042291514E+03 -0.83896E-09 0.21066E-08 40 -0.2042291514E+03 -0.40091E-09 0.27891E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:16 2011 <<< == Summary Of Results == @@ -24239,44 +24246,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212728E+00 - main loop : 0.783514E+01 - epilogue : 0.255971E-01 - total : 0.807347E+01 - cputime/step: 0.104469E+00 ( 75 evalulations, 31 linesearches) + prologue : 0.213581E+00 + main loop : 0.828761E+01 + epilogue : 0.257819E-01 + total : 0.852697E+01 + cputime/step: 0.110501E+00 ( 75 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.615180E-01 0.820239E-03 - dot products : 0.132254E+01 0.176339E-01 - geodesic : 0.140248E+01 0.186997E-01 - ffm_dgemm : 0.236032E+00 0.314709E-02 - fmf_dgemm : 0.102338E+01 0.136451E-01 - m_diagonalize : 0.359495E-01 0.479326E-03 + FFTs : 0.661395E-01 0.881859E-03 + dot products : 0.144787E+01 0.193049E-01 + geodesic : 0.146783E+01 0.195710E-01 + ffm_dgemm : 0.237403E+00 0.316538E-02 + fmf_dgemm : 0.107698E+01 0.143598E-01 + m_diagonalize : 0.370440E-01 0.493921E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143189E+00 0.190919E-02 - local pseudopotentials : 0.103498E-02 0.137997E-04 - non-local pseudopotentials : 0.179286E+01 0.239048E-01 - hartree potentials : 0.957203E-02 0.127627E-03 - ion-ion interaction : 0.152658E+01 0.203544E-01 - structure factors : 0.607238E-01 0.809650E-03 - phase factors : 0.679493E-04 0.905991E-06 - masking and packing : 0.218907E+00 0.291876E-02 - queue fft : 0.188758E+01 0.251677E-01 - queue fft (serial) : 0.988328E+00 0.131777E-01 - queue fft (message passing): 0.702837E+00 0.937115E-02 + exchange correlation : 0.142759E+00 0.190345E-02 + local pseudopotentials : 0.110102E-02 0.146802E-04 + non-local pseudopotentials : 0.201526E+01 0.268702E-01 + hartree potentials : 0.106137E-01 0.141516E-03 + ion-ion interaction : 0.159324E+01 0.212432E-01 + structure factors : 0.638957E-01 0.851943E-03 + phase factors : 0.591278E-04 0.788371E-06 + masking and packing : 0.201363E+00 0.268484E-02 + queue fft : 0.187338E+01 0.249783E-01 + queue fft (serial) : 0.972480E+00 0.129664E-01 + queue fft (message passing): 0.699135E+00 0.932180E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:29 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:16 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 37 -204.22915138 -2.0D-04 0.07045 0.02697 0.00059 0.00242 1349.6 +@ 37 -204.22915138 -2.0D-04 0.07045 0.02697 0.00059 0.00242 1381.1 ok **************************************************** @@ -24294,7 +24301,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:29 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:16 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -24382,14 +24389,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042292553E+03 -0.21532E-06 0.37454E-04 20 -0.2042292557E+03 -0.39429E-08 0.12667E-07 30 -0.2042292557E+03 -0.87466E-09 0.13719E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:23 2011 <<< == Summary Of Results == @@ -24495,40 +24502,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214664E+00 - main loop : 0.556965E+01 - epilogue : 0.247610E-01 - total : 0.580908E+01 - cputime/step: 0.101266E+00 ( 55 evalulations, 24 linesearches) + prologue : 0.214761E+00 + main loop : 0.600880E+01 + epilogue : 0.282950E-01 + total : 0.625186E+01 + cputime/step: 0.109251E+00 ( 55 evalulations, 24 linesearches) Time spent doing total step - FFTs : 0.430131E-01 0.782056E-03 - dot products : 0.981688E+00 0.178489E-01 - geodesic : 0.111649E+01 0.202999E-01 - ffm_dgemm : 0.181979E+00 0.330872E-02 - fmf_dgemm : 0.787310E+00 0.143147E-01 - m_diagonalize : 0.280225E-01 0.509501E-03 + FFTs : 0.458024E-01 0.832770E-03 + dot products : 0.110910E+01 0.201655E-01 + geodesic : 0.117495E+01 0.213627E-01 + ffm_dgemm : 0.184976E+00 0.336321E-02 + fmf_dgemm : 0.831019E+00 0.151094E-01 + m_diagonalize : 0.292864E-01 0.532480E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.104845E+00 0.190628E-02 - local pseudopotentials : 0.391960E-03 0.712655E-05 - non-local pseudopotentials : 0.126875E+01 0.230683E-01 - hartree potentials : 0.702167E-02 0.127667E-03 - ion-ion interaction : 0.881335E+00 0.160243E-01 - structure factors : 0.440938E-01 0.801706E-03 - phase factors : 0.600815E-04 0.109239E-05 - masking and packing : 0.159050E+00 0.289182E-02 - queue fft : 0.136829E+01 0.248779E-01 - queue fft (serial) : 0.718569E+00 0.130649E-01 - queue fft (message passing): 0.507686E+00 0.923066E-02 + exchange correlation : 0.104591E+00 0.190165E-02 + local pseudopotentials : 0.397205E-03 0.722192E-05 + non-local pseudopotentials : 0.149079E+01 0.271053E-01 + hartree potentials : 0.826669E-02 0.150303E-03 + ion-ion interaction : 0.912130E+00 0.165842E-01 + structure factors : 0.478213E-01 0.869478E-03 + phase factors : 0.619888E-04 0.112707E-05 + masking and packing : 0.150405E+00 0.273464E-02 + queue fft : 0.138566E+01 0.251938E-01 + queue fft (serial) : 0.712893E+00 0.129617E-01 + queue fft (message passing): 0.520945E+00 0.947172E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:23 2011 <<< Line search: step= 1.00 grad=-1.3D-04 hess= 2.1D-05 energy= -204.229256 mode=downhill new step= 3.02 predicted energy= -204.229340 @@ -24622,7 +24629,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:23 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -24710,7 +24717,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042293388E+03 -0.87510E-06 0.15224E-03 @@ -24718,7 +24725,7 @@ Time spent doing total step 30 -0.2042293404E+03 -0.45647E-09 0.13115E-08 40 -0.2042293404E+03 -0.61166E-09 0.27953E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:30 2011 <<< == Summary Of Results == @@ -24859,44 +24866,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213579E+00 - main loop : 0.762523E+01 - epilogue : 0.255461E-01 - total : 0.786436E+01 - cputime/step: 0.103044E+00 ( 74 evalulations, 31 linesearches) + prologue : 0.213728E+00 + main loop : 0.811468E+01 + epilogue : 0.252051E-01 + total : 0.835361E+01 + cputime/step: 0.109658E+00 ( 74 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.626891E-01 0.847150E-03 - dot products : 0.125792E+01 0.169990E-01 - geodesic : 0.147113E+01 0.198801E-01 - ffm_dgemm : 0.235853E+00 0.318721E-02 - fmf_dgemm : 0.101075E+01 0.136588E-01 - m_diagonalize : 0.357189E-01 0.482688E-03 + FFTs : 0.650504E-01 0.879059E-03 + dot products : 0.143668E+01 0.194145E-01 + geodesic : 0.152639E+01 0.206269E-01 + ffm_dgemm : 0.234975E+00 0.317534E-02 + fmf_dgemm : 0.104772E+01 0.141583E-01 + m_diagonalize : 0.369730E-01 0.499635E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141620E+00 0.191378E-02 - local pseudopotentials : 0.123811E-02 0.167312E-04 - non-local pseudopotentials : 0.159144E+01 0.215060E-01 - hartree potentials : 0.816679E-02 0.110362E-03 - ion-ion interaction : 0.152726E+01 0.206386E-01 - structure factors : 0.574977E-01 0.776996E-03 - phase factors : 0.588894E-04 0.795803E-06 - masking and packing : 0.230312E+00 0.311233E-02 - queue fft : 0.188221E+01 0.254353E-01 - queue fft (serial) : 0.980400E+00 0.132486E-01 - queue fft (message passing): 0.707494E+00 0.956074E-02 + exchange correlation : 0.140829E+00 0.190309E-02 + local pseudopotentials : 0.107288E-02 0.144984E-04 + non-local pseudopotentials : 0.192041E+01 0.259515E-01 + hartree potentials : 0.988793E-02 0.133621E-03 + ion-ion interaction : 0.156133E+01 0.210990E-01 + structure factors : 0.621972E-01 0.840503E-03 + phase factors : 0.751019E-04 0.101489E-05 + masking and packing : 0.194868E+00 0.263335E-02 + queue fft : 0.181751E+01 0.245610E-01 + queue fft (serial) : 0.959001E+00 0.129595E-01 + queue fft (message passing): 0.664833E+00 0.898422E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:31 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 38 -204.22934038 -1.9D-04 0.05168 0.01900 0.00055 0.00176 1363.3 +@ 38 -204.22934038 -1.9D-04 0.05168 0.01900 0.00055 0.00176 1395.7 ok ok **************************************************** @@ -24914,7 +24921,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:31 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -25002,14 +25009,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042294316E+03 -0.56554E-06 0.11102E-03 20 -0.2042294324E+03 -0.75481E-08 0.33461E-07 30 -0.2042294325E+03 -0.79562E-09 0.63356E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:38 2011 <<< == Summary Of Results == @@ -25115,40 +25122,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213400E+00 - main loop : 0.602697E+01 - epilogue : 0.252671E-01 - total : 0.626564E+01 - cputime/step: 0.941715E-01 ( 64 evalulations, 27 linesearches) + prologue : 0.215394E+00 + main loop : 0.665221E+01 + epilogue : 0.266280E-01 + total : 0.689423E+01 + cputime/step: 0.103941E+00 ( 64 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.502868E-01 0.785731E-03 - dot products : 0.102920E+01 0.160812E-01 - geodesic : 0.113584E+01 0.177475E-01 - ffm_dgemm : 0.203991E+00 0.318736E-02 - fmf_dgemm : 0.876941E+00 0.137022E-01 - m_diagonalize : 0.314403E-01 0.491254E-03 + FFTs : 0.530422E-01 0.828784E-03 + dot products : 0.121404E+01 0.189694E-01 + geodesic : 0.123411E+01 0.192829E-01 + ffm_dgemm : 0.207998E+00 0.324996E-02 + fmf_dgemm : 0.954710E+00 0.149173E-01 + m_diagonalize : 0.326681E-01 0.510439E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.122079E+00 0.190748E-02 - local pseudopotentials : 0.422955E-03 0.660866E-05 - non-local pseudopotentials : 0.138270E+01 0.216047E-01 - hartree potentials : 0.759125E-02 0.118613E-03 - ion-ion interaction : 0.881349E+00 0.137711E-01 - structure factors : 0.459080E-01 0.717312E-03 - phase factors : 0.598431E-04 0.935048E-06 - masking and packing : 0.187875E+00 0.293554E-02 - queue fft : 0.159746E+01 0.249603E-01 - queue fft (serial) : 0.839905E+00 0.131235E-01 - queue fft (message passing): 0.592584E+00 0.925912E-02 + exchange correlation : 0.121686E+00 0.190134E-02 + local pseudopotentials : 0.415087E-03 0.648573E-05 + non-local pseudopotentials : 0.170058E+01 0.265716E-01 + hartree potentials : 0.929475E-02 0.145230E-03 + ion-ion interaction : 0.917197E+00 0.143312E-01 + structure factors : 0.512767E-01 0.801198E-03 + phase factors : 0.600815E-04 0.938773E-06 + masking and packing : 0.171412E+00 0.267831E-02 + queue fft : 0.161015E+01 0.251586E-01 + queue fft (serial) : 0.830034E+00 0.129693E-01 + queue fft (message passing): 0.604878E+00 0.945121E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:38 2011 <<< Line search: step= 1.00 grad=-1.3D-04 hess= 3.3D-05 energy= -204.229432 mode=downhill new step= 1.90 predicted energy= -204.229459 @@ -25242,7 +25249,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:38 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -25330,14 +25337,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:50 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:38 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042294581E+03 -0.45446E-06 0.89289E-04 20 -0.2042294588E+03 -0.63992E-08 0.26899E-07 30 -0.2042294589E+03 -0.35822E-09 0.50258E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:45 2011 <<< == Summary Of Results == @@ -25478,44 +25485,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212511E+00 - main loop : 0.663340E+01 - epilogue : 0.287371E-01 - total : 0.687465E+01 - cputime/step: 0.105292E+00 ( 63 evalulations, 27 linesearches) + prologue : 0.213247E+00 + main loop : 0.714819E+01 + epilogue : 0.261240E-01 + total : 0.738756E+01 + cputime/step: 0.113463E+00 ( 63 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.532565E-01 0.845341E-03 - dot products : 0.114790E+01 0.182207E-01 - geodesic : 0.126477E+01 0.200757E-01 - ffm_dgemm : 0.205719E+00 0.326538E-02 - fmf_dgemm : 0.895051E+00 0.142072E-01 - m_diagonalize : 0.316989E-01 0.503158E-03 + FFTs : 0.571589E-01 0.907285E-03 + dot products : 0.130298E+01 0.206822E-01 + geodesic : 0.134217E+01 0.213043E-01 + ffm_dgemm : 0.208744E+00 0.331340E-02 + fmf_dgemm : 0.956560E+00 0.151835E-01 + m_diagonalize : 0.328615E-01 0.521611E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.120289E+00 0.190935E-02 - local pseudopotentials : 0.107408E-02 0.170488E-04 - non-local pseudopotentials : 0.150749E+01 0.239284E-01 - hartree potentials : 0.792599E-02 0.125809E-03 - ion-ion interaction : 0.123617E+01 0.196217E-01 - structure factors : 0.481515E-01 0.764309E-03 - phase factors : 0.579357E-04 0.919615E-06 - masking and packing : 0.184694E+00 0.293164E-02 - queue fft : 0.157394E+01 0.249831E-01 - queue fft (serial) : 0.824508E+00 0.130874E-01 - queue fft (message passing): 0.585364E+00 0.929149E-02 + exchange correlation : 0.119932E+00 0.190369E-02 + local pseudopotentials : 0.107384E-02 0.170450E-04 + non-local pseudopotentials : 0.176497E+01 0.280153E-01 + hartree potentials : 0.990558E-02 0.157231E-03 + ion-ion interaction : 0.125880E+01 0.199809E-01 + structure factors : 0.524435E-01 0.832437E-03 + phase factors : 0.622272E-04 0.987734E-06 + masking and packing : 0.171914E+00 0.272880E-02 + queue fft : 0.158482E+01 0.251559E-01 + queue fft (serial) : 0.816742E+00 0.129642E-01 + queue fft (message passing): 0.596157E+00 0.946281E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:45 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 39 -204.22945886 -1.2D-04 0.04005 0.01359 0.00045 0.00164 1376.5 +@ 39 -204.22945886 -1.2D-04 0.04005 0.01359 0.00045 0.00164 1410.0 ok ok **************************************************** @@ -25533,7 +25540,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:45 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -25621,14 +25628,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:56 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:46 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042294910E+03 -0.18853E-06 0.30226E-04 20 -0.2042294913E+03 -0.51884E-08 0.16856E-07 30 -0.2042294914E+03 -0.63188E-09 0.50161E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:52 2011 <<< == Summary Of Results == @@ -25734,40 +25741,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.215377E+00 - main loop : 0.599757E+01 - epilogue : 0.250340E-01 - total : 0.623798E+01 - cputime/step: 0.983209E-01 ( 61 evalulations, 26 linesearches) + prologue : 0.216414E+00 + main loop : 0.628262E+01 + epilogue : 0.259011E-01 + total : 0.652493E+01 + cputime/step: 0.102994E+00 ( 61 evalulations, 26 linesearches) Time spent doing total step - FFTs : 0.472989E-01 0.775392E-03 - dot products : 0.105052E+01 0.172217E-01 - geodesic : 0.114742E+01 0.188102E-01 - ffm_dgemm : 0.197940E+00 0.324492E-02 - fmf_dgemm : 0.862378E+00 0.141373E-01 - m_diagonalize : 0.310154E-01 0.508449E-03 + FFTs : 0.508099E-01 0.832949E-03 + dot products : 0.113259E+01 0.185671E-01 + geodesic : 0.118748E+01 0.194669E-01 + ffm_dgemm : 0.197483E+00 0.323742E-02 + fmf_dgemm : 0.893060E+00 0.146403E-01 + m_diagonalize : 0.316420E-01 0.518721E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.116442E+00 0.190889E-02 - local pseudopotentials : 0.388861E-03 0.637477E-05 - non-local pseudopotentials : 0.141866E+01 0.232567E-01 - hartree potentials : 0.733662E-02 0.120272E-03 - ion-ion interaction : 0.881246E+00 0.144467E-01 - structure factors : 0.468168E-01 0.767489E-03 - phase factors : 0.610352E-04 0.100058E-05 - masking and packing : 0.178729E+00 0.292998E-02 - queue fft : 0.153319E+01 0.251342E-01 - queue fft (serial) : 0.801655E+00 0.131419E-01 - queue fft (message passing): 0.570701E+00 0.935575E-02 + exchange correlation : 0.116022E+00 0.190200E-02 + local pseudopotentials : 0.406027E-03 0.665618E-05 + non-local pseudopotentials : 0.157398E+01 0.258029E-01 + hartree potentials : 0.837231E-02 0.137251E-03 + ion-ion interaction : 0.904718E+00 0.148314E-01 + structure factors : 0.490794E-01 0.804581E-03 + phase factors : 0.681877E-04 0.111783E-05 + masking and packing : 0.162455E+00 0.266319E-02 + queue fft : 0.151340E+01 0.248098E-01 + queue fft (serial) : 0.790716E+00 0.129626E-01 + queue fft (message passing): 0.559952E+00 0.917954E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:52 2011 <<< Line search: step= 1.00 grad=-4.0D-05 hess= 7.7D-06 energy= -204.229491 mode=downhill new step= 2.61 predicted energy= -204.229511 @@ -25861,7 +25868,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:52 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -25949,7 +25956,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:03 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:52 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295102E+03 -0.48374E-06 0.78329E-04 @@ -25957,7 +25964,7 @@ Time spent doing total step 30 -0.2042295112E+03 -0.32990E-09 0.17666E-08 40 -0.2042295112E+03 -0.48469E-09 0.25688E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:00 2011 <<< == Summary Of Results == @@ -26098,44 +26105,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212716E+00 - main loop : 0.773291E+01 - epilogue : 0.266190E-01 - total : 0.797224E+01 - cputime/step: 0.103105E+00 ( 75 evalulations, 31 linesearches) + prologue : 0.213282E+00 + main loop : 0.806565E+01 + epilogue : 0.255699E-01 + total : 0.830450E+01 + cputime/step: 0.107542E+00 ( 75 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.633211E-01 0.844282E-03 - dot products : 0.128673E+01 0.171564E-01 - geodesic : 0.148720E+01 0.198293E-01 - ffm_dgemm : 0.234989E+00 0.313319E-02 - fmf_dgemm : 0.102344E+01 0.136459E-01 - m_diagonalize : 0.359211E-01 0.478948E-03 + FFTs : 0.661435E-01 0.881914E-03 + dot products : 0.140277E+01 0.187036E-01 + geodesic : 0.152177E+01 0.202903E-01 + ffm_dgemm : 0.234503E+00 0.312671E-02 + fmf_dgemm : 0.104377E+01 0.139170E-01 + m_diagonalize : 0.368865E-01 0.491819E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143450E+00 0.191266E-02 - local pseudopotentials : 0.118399E-02 0.157865E-04 - non-local pseudopotentials : 0.164618E+01 0.219490E-01 - hartree potentials : 0.848675E-02 0.113157E-03 - ion-ion interaction : 0.152772E+01 0.203696E-01 - structure factors : 0.581625E-01 0.775499E-03 - phase factors : 0.720024E-04 0.960032E-06 - masking and packing : 0.232216E+00 0.309621E-02 - queue fft : 0.190554E+01 0.254071E-01 - queue fft (serial) : 0.993704E+00 0.132494E-01 - queue fft (message passing): 0.716193E+00 0.954925E-02 + exchange correlation : 0.142811E+00 0.190414E-02 + local pseudopotentials : 0.108075E-02 0.144100E-04 + non-local pseudopotentials : 0.185481E+01 0.247308E-01 + hartree potentials : 0.106227E-01 0.141637E-03 + ion-ion interaction : 0.157022E+01 0.209362E-01 + structure factors : 0.609570E-01 0.812759E-03 + phase factors : 0.691414E-04 0.921885E-06 + masking and packing : 0.197914E+00 0.263885E-02 + queue fft : 0.183562E+01 0.244749E-01 + queue fft (serial) : 0.971846E+00 0.129579E-01 + queue fft (message passing): 0.670413E+00 0.893884E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:10 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:00 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 40 -204.22951118 -5.2D-05 0.02328 0.00928 0.00026 0.00085 1390.7 +@ 40 -204.22951118 -5.2D-05 0.02328 0.00928 0.00026 0.00085 1424.9 ok ok **************************************************** @@ -26153,7 +26160,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:00 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -26241,14 +26248,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295338E+03 -0.14112E-06 0.27191E-04 20 -0.2042295340E+03 -0.11969E-08 0.71027E-08 30 -0.2042295340E+03 -0.76555E-09 0.52982E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:06 2011 <<< == Summary Of Results == @@ -26354,40 +26361,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213952E+00 - main loop : 0.499590E+01 - epilogue : 0.256031E-01 - total : 0.523545E+01 - cputime/step: 0.999180E-01 ( 50 evalulations, 21 linesearches) + prologue : 0.216193E+00 + main loop : 0.521325E+01 + epilogue : 0.264440E-01 + total : 0.545589E+01 + cputime/step: 0.104265E+00 ( 50 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.401351E-01 0.802703E-03 - dot products : 0.818555E+00 0.163711E-01 - geodesic : 0.885401E+00 0.177080E-01 - ffm_dgemm : 0.160721E+00 0.321442E-02 - fmf_dgemm : 0.696785E+00 0.139357E-01 - m_diagonalize : 0.242703E-01 0.485406E-03 + FFTs : 0.416231E-01 0.832462E-03 + dot products : 0.878386E+00 0.175677E-01 + geodesic : 0.915141E+00 0.183028E-01 + ffm_dgemm : 0.161973E+00 0.323946E-02 + fmf_dgemm : 0.715031E+00 0.143006E-01 + m_diagonalize : 0.250556E-01 0.501113E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.954776E-01 0.190955E-02 - local pseudopotentials : 0.423908E-03 0.847816E-05 - non-local pseudopotentials : 0.113596E+01 0.227193E-01 - hartree potentials : 0.598598E-02 0.119720E-03 - ion-ion interaction : 0.881363E+00 0.176273E-01 - structure factors : 0.422032E-01 0.844064E-03 - phase factors : 0.588894E-04 0.117779E-05 - masking and packing : 0.153233E+00 0.306466E-02 - queue fft : 0.126216E+01 0.252431E-01 - queue fft (serial) : 0.658788E+00 0.131758E-01 - queue fft (message passing): 0.472031E+00 0.944063E-02 + exchange correlation : 0.950956E-01 0.190191E-02 + local pseudopotentials : 0.414133E-03 0.828266E-05 + non-local pseudopotentials : 0.124550E+01 0.249100E-01 + hartree potentials : 0.686598E-02 0.137320E-03 + ion-ion interaction : 0.890888E+00 0.178178E-01 + structure factors : 0.437951E-01 0.875902E-03 + phase factors : 0.679493E-04 0.135899E-05 + masking and packing : 0.134913E+00 0.269825E-02 + queue fft : 0.124033E+01 0.248066E-01 + queue fft (serial) : 0.646626E+00 0.129325E-01 + queue fft (message passing): 0.459122E+00 0.918244E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:06 2011 <<< Line search: step= 1.00 grad=-2.9D-05 hess= 6.5D-06 energy= -204.229534 mode=downhill new step= 2.25 predicted energy= -204.229544 @@ -26481,7 +26488,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:06 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -26569,14 +26576,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295438E+03 -0.21905E-06 0.42197E-04 20 -0.2042295441E+03 -0.19629E-08 0.11180E-07 30 -0.2042295441E+03 -0.50739E-09 0.45038E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:11 2011 <<< == Summary Of Results == @@ -26717,44 +26724,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214149E+00 - main loop : 0.586013E+01 - epilogue : 0.258541E-01 - total : 0.610014E+01 - cputime/step: 0.110569E+00 ( 53 evalulations, 23 linesearches) + prologue : 0.213845E+00 + main loop : 0.568329E+01 + epilogue : 0.269921E-01 + total : 0.592413E+01 + cputime/step: 0.107232E+00 ( 53 evalulations, 23 linesearches) Time spent doing total step - FFTs : 0.453804E-01 0.856233E-03 - dot products : 0.989407E+00 0.186681E-01 - geodesic : 0.105257E+01 0.198599E-01 - ffm_dgemm : 0.173813E+00 0.327948E-02 - fmf_dgemm : 0.753435E+00 0.142158E-01 - m_diagonalize : 0.266657E-01 0.503126E-03 + FFTs : 0.474913E-01 0.896062E-03 + dot products : 0.939762E+00 0.177314E-01 + geodesic : 0.103067E+01 0.194466E-01 + ffm_dgemm : 0.172116E+00 0.324747E-02 + fmf_dgemm : 0.731794E+00 0.138074E-01 + m_diagonalize : 0.264728E-01 0.499487E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.101030E+00 0.190622E-02 - local pseudopotentials : 0.123429E-02 0.232885E-04 - non-local pseudopotentials : 0.133501E+01 0.251889E-01 - hartree potentials : 0.679421E-02 0.128193E-03 - ion-ion interaction : 0.123434E+01 0.232894E-01 - structure factors : 0.455253E-01 0.858968E-03 - phase factors : 0.588894E-04 0.111112E-05 - masking and packing : 0.154970E+00 0.292397E-02 - queue fft : 0.131717E+01 0.248523E-01 - queue fft (serial) : 0.689749E+00 0.130141E-01 - queue fft (message passing): 0.489514E+00 0.923612E-02 + exchange correlation : 0.100951E+00 0.190474E-02 + local pseudopotentials : 0.107694E-02 0.203196E-04 + non-local pseudopotentials : 0.122938E+01 0.231959E-01 + hartree potentials : 0.666308E-02 0.125719E-03 + ion-ion interaction : 0.124118E+01 0.234186E-01 + structure factors : 0.431643E-01 0.814420E-03 + phase factors : 0.619888E-04 0.116960E-05 + masking and packing : 0.140734E+00 0.265536E-02 + queue fft : 0.127543E+01 0.240647E-01 + queue fft (serial) : 0.687853E+00 0.129784E-01 + queue fft (message passing): 0.451100E+00 0.851132E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:22 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:12 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 41 -204.22954410 -3.3D-05 0.01851 0.00748 0.00023 0.00080 1402.0 +@ 41 -204.22954410 -3.3D-05 0.01851 0.00748 0.00023 0.00080 1436.3 ok ok **************************************************** @@ -26772,7 +26779,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:22 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:12 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -26860,14 +26867,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:12 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295588E+03 -0.81793E-07 0.20011E-04 20 -0.2042295589E+03 -0.13781E-08 0.41343E-08 30 -0.2042295589E+03 -0.82622E-09 0.77965E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:17 2011 <<< == Summary Of Results == @@ -26973,40 +26980,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212507E+00 - main loop : 0.516490E+01 - epilogue : 0.257220E-01 - total : 0.540313E+01 - cputime/step: 0.101273E+00 ( 51 evalulations, 21 linesearches) + prologue : 0.217676E+00 + main loop : 0.497542E+01 + epilogue : 0.253870E-01 + total : 0.521849E+01 + cputime/step: 0.975573E-01 ( 51 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.398138E-01 0.780662E-03 - dot products : 0.883127E+00 0.173162E-01 - geodesic : 0.979238E+00 0.192007E-01 - ffm_dgemm : 0.159975E+00 0.313677E-02 - fmf_dgemm : 0.697131E+00 0.136692E-01 - m_diagonalize : 0.244653E-01 0.479712E-03 + FFTs : 0.423183E-01 0.829771E-03 + dot products : 0.827364E+00 0.162228E-01 + geodesic : 0.944255E+00 0.185148E-01 + ffm_dgemm : 0.155175E+00 0.304266E-02 + fmf_dgemm : 0.662811E+00 0.129963E-01 + m_diagonalize : 0.245299E-01 0.480979E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.974610E-01 0.191100E-02 - local pseudopotentials : 0.441074E-03 0.864852E-05 - non-local pseudopotentials : 0.116676E+01 0.228776E-01 - hartree potentials : 0.600791E-02 0.117802E-03 - ion-ion interaction : 0.880979E+00 0.172741E-01 - structure factors : 0.425470E-01 0.834255E-03 + exchange correlation : 0.969491E-01 0.190096E-02 + local pseudopotentials : 0.401020E-03 0.786314E-05 + non-local pseudopotentials : 0.106913E+01 0.209633E-01 + hartree potentials : 0.621748E-02 0.121911E-03 + ion-ion interaction : 0.907418E+00 0.177925E-01 + structure factors : 0.402102E-01 0.788436E-03 phase factors : 0.617504E-04 0.121079E-05 - masking and packing : 0.153191E+00 0.300375E-02 - queue fft : 0.128994E+01 0.252929E-01 - queue fft (serial) : 0.673439E+00 0.132047E-01 - queue fft (message passing): 0.482435E+00 0.945951E-02 + masking and packing : 0.132964E+00 0.260713E-02 + queue fft : 0.122739E+01 0.240666E-01 + queue fft (serial) : 0.662121E+00 0.129828E-01 + queue fft (message passing): 0.436626E+00 0.856130E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:17 2011 <<< Line search: step= 1.00 grad=-1.9D-05 hess= 4.4D-06 energy= -204.229559 mode=downhill new step= 2.19 predicted energy= -204.229565 @@ -27100,7 +27107,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:17 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -27188,14 +27195,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295650E+03 -0.11516E-06 0.28221E-04 20 -0.2042295651E+03 -0.19073E-08 0.61926E-08 30 -0.2042295651E+03 -0.70746E-09 0.68274E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:22 2011 <<< == Summary Of Results == @@ -27336,44 +27343,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212869E+00 - main loop : 0.576337E+01 - epilogue : 0.256622E-01 - total : 0.600190E+01 - cputime/step: 0.104789E+00 ( 55 evalulations, 23 linesearches) + prologue : 0.213191E+00 + main loop : 0.570849E+01 + epilogue : 0.272481E-01 + total : 0.594893E+01 + cputime/step: 0.103791E+00 ( 55 evalulations, 23 linesearches) Time spent doing total step - FFTs : 0.483789E-01 0.879617E-03 - dot products : 0.919962E+00 0.167266E-01 - geodesic : 0.107989E+01 0.196344E-01 - ffm_dgemm : 0.176865E+00 0.321572E-02 - fmf_dgemm : 0.756768E+00 0.137594E-01 - m_diagonalize : 0.270388E-01 0.491615E-03 + FFTs : 0.487874E-01 0.887043E-03 + dot products : 0.933784E+00 0.169779E-01 + geodesic : 0.103596E+01 0.188356E-01 + ffm_dgemm : 0.169680E+00 0.308509E-02 + fmf_dgemm : 0.712380E+00 0.129524E-01 + m_diagonalize : 0.268514E-01 0.488208E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.105415E+00 0.191663E-02 - local pseudopotentials : 0.121903E-02 0.221643E-04 - non-local pseudopotentials : 0.117026E+01 0.212774E-01 - hartree potentials : 0.587058E-02 0.106738E-03 - ion-ion interaction : 0.123571E+01 0.224674E-01 - structure factors : 0.430591E-01 0.782893E-03 + exchange correlation : 0.104733E+00 0.190424E-02 + local pseudopotentials : 0.112867E-02 0.205213E-04 + non-local pseudopotentials : 0.120007E+01 0.218195E-01 + hartree potentials : 0.632358E-02 0.114974E-03 + ion-ion interaction : 0.125969E+01 0.229034E-01 + structure factors : 0.425265E-01 0.773209E-03 phase factors : 0.579357E-04 0.105338E-05 - masking and packing : 0.179160E+00 0.325745E-02 - queue fft : 0.141049E+01 0.256453E-01 - queue fft (serial) : 0.733575E+00 0.133377E-01 - queue fft (message passing): 0.532541E+00 0.968256E-02 + masking and packing : 0.147916E+00 0.268938E-02 + queue fft : 0.132744E+01 0.241354E-01 + queue fft (serial) : 0.716822E+00 0.130331E-01 + queue fft (message passing): 0.472234E+00 0.858608E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:23 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 42 -204.22956514 -2.1D-05 0.01239 0.00523 0.00014 0.00041 1413.4 +@ 42 -204.22956514 -2.1D-05 0.01239 0.00523 0.00014 0.00041 1447.4 ok ok **************************************************** @@ -27391,7 +27398,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:23 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -27479,14 +27486,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:33 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295719E+03 -0.26056E-07 0.51827E-05 20 -0.2042295719E+03 -0.38141E-09 0.12049E-08 30 -0.2042295719E+03 -0.47458E-09 0.33111E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:28 2011 <<< == Summary Of Results == @@ -27592,40 +27599,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213884E+00 - main loop : 0.524371E+01 - epilogue : 0.249329E-01 - total : 0.548252E+01 - cputime/step: 0.100840E+00 ( 52 evalulations, 21 linesearches) + prologue : 0.214918E+00 + main loop : 0.531672E+01 + epilogue : 0.265641E-01 + total : 0.555821E+01 + cputime/step: 0.102245E+00 ( 52 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.407407E-01 0.783476E-03 - dot products : 0.914971E+00 0.175956E-01 - geodesic : 0.100821E+01 0.193887E-01 - ffm_dgemm : 0.159715E+00 0.307145E-02 - fmf_dgemm : 0.696186E+00 0.133882E-01 - m_diagonalize : 0.246296E-01 0.473646E-03 + FFTs : 0.431886E-01 0.830549E-03 + dot products : 0.926213E+00 0.178118E-01 + geodesic : 0.101120E+01 0.194461E-01 + ffm_dgemm : 0.157365E+00 0.302625E-02 + fmf_dgemm : 0.694039E+00 0.133469E-01 + m_diagonalize : 0.247929E-01 0.476787E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.991628E-01 0.190698E-02 - local pseudopotentials : 0.381947E-03 0.734513E-05 - non-local pseudopotentials : 0.119349E+01 0.229517E-01 - hartree potentials : 0.651312E-02 0.125252E-03 - ion-ion interaction : 0.881341E+00 0.169489E-01 - structure factors : 0.430567E-01 0.828014E-03 - phase factors : 0.567436E-04 0.109122E-05 - masking and packing : 0.151687E+00 0.291705E-02 - queue fft : 0.129628E+01 0.249285E-01 - queue fft (serial) : 0.679749E+00 0.130721E-01 - queue fft (message passing): 0.481948E+00 0.926822E-02 + exchange correlation : 0.989571E-01 0.190302E-02 + local pseudopotentials : 0.384092E-03 0.738639E-05 + non-local pseudopotentials : 0.122416E+01 0.235415E-01 + hartree potentials : 0.699282E-02 0.134477E-03 + ion-ion interaction : 0.911410E+00 0.175271E-01 + structure factors : 0.434470E-01 0.835520E-03 + phase factors : 0.600815E-04 0.115541E-05 + masking and packing : 0.138273E+00 0.265909E-02 + queue fft : 0.127526E+01 0.245242E-01 + queue fft (serial) : 0.674953E+00 0.129799E-01 + queue fft (message passing): 0.464408E+00 0.893093E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:28 2011 <<< Line search: step= 1.00 grad=-8.5D-06 hess= 1.7D-06 energy= -204.229572 mode=downhill new step= 2.47 predicted energy= -204.229576 @@ -27719,7 +27726,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:28 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -27807,14 +27814,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295755E+03 -0.56272E-07 0.11239E-04 20 -0.2042295756E+03 -0.99608E-09 0.25667E-08 30 -0.2042295756E+03 -0.71118E-09 0.61208E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:34 2011 <<< == Summary Of Results == @@ -27955,44 +27962,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213704E+00 - main loop : 0.541339E+01 - epilogue : 0.265870E-01 - total : 0.565368E+01 - cputime/step: 0.110477E+00 ( 49 evalulations, 21 linesearches) + prologue : 0.213677E+00 + main loop : 0.561117E+01 + epilogue : 0.265560E-01 + total : 0.585140E+01 + cputime/step: 0.114514E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.425186E-01 0.867727E-03 - dot products : 0.865666E+00 0.176667E-01 - geodesic : 0.878604E+00 0.179307E-01 - ffm_dgemm : 0.159214E+00 0.324927E-02 - fmf_dgemm : 0.688133E+00 0.140435E-01 - m_diagonalize : 0.249462E-01 0.509106E-03 + FFTs : 0.446868E-01 0.911975E-03 + dot products : 0.912245E+00 0.186173E-01 + geodesic : 0.904541E+00 0.184600E-01 + ffm_dgemm : 0.160430E+00 0.327409E-02 + fmf_dgemm : 0.705716E+00 0.144024E-01 + m_diagonalize : 0.258119E-01 0.526774E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.934613E-01 0.190737E-02 - local pseudopotentials : 0.105190E-02 0.214674E-04 - non-local pseudopotentials : 0.122515E+01 0.250030E-01 - hartree potentials : 0.620317E-02 0.126595E-03 - ion-ion interaction : 0.123382E+01 0.251801E-01 - structure factors : 0.437508E-01 0.892873E-03 - phase factors : 0.741482E-04 0.151323E-05 - masking and packing : 0.144054E+00 0.293989E-02 - queue fft : 0.121821E+01 0.248614E-01 - queue fft (serial) : 0.638821E+00 0.130372E-01 - queue fft (message passing): 0.451877E+00 0.922197E-02 + exchange correlation : 0.934722E-01 0.190760E-02 + local pseudopotentials : 0.109792E-02 0.224065E-04 + non-local pseudopotentials : 0.131116E+01 0.267583E-01 + hartree potentials : 0.661087E-02 0.134916E-03 + ion-ion interaction : 0.127394E+01 0.259988E-01 + structure factors : 0.450408E-01 0.919201E-03 + phase factors : 0.569820E-04 0.116290E-05 + masking and packing : 0.134206E+00 0.273890E-02 + queue fft : 0.121559E+01 0.248079E-01 + queue fft (serial) : 0.636297E+00 0.129856E-01 + queue fft (message passing): 0.448030E+00 0.914348E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:34 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 43 -204.22957560 -1.0D-05 0.01008 0.00413 0.00012 0.00030 1424.6 +@ 43 -204.22957560 -1.0D-05 0.01008 0.00413 0.00012 0.00030 1458.9 ok ok **************************************************** @@ -28010,7 +28017,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:44 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:34 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -28098,13 +28105,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:34 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295786E+03 -0.14318E-07 0.30185E-05 20 -0.2042295786E+03 -0.95034E-09 0.77274E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:39 2011 <<< == Summary Of Results == @@ -28210,40 +28217,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212648E+00 - main loop : 0.400109E+01 - epilogue : 0.252719E-01 - total : 0.423901E+01 - cputime/step: 0.100027E+00 ( 40 evalulations, 17 linesearches) + prologue : 0.214877E+00 + main loop : 0.422559E+01 + epilogue : 0.273550E-01 + total : 0.446782E+01 + cputime/step: 0.105640E+00 ( 40 evalulations, 17 linesearches) Time spent doing total step - FFTs : 0.315218E-01 0.788045E-03 - dot products : 0.709211E+00 0.177303E-01 - geodesic : 0.802827E+00 0.200707E-01 - ffm_dgemm : 0.129535E+00 0.323839E-02 - fmf_dgemm : 0.565083E+00 0.141271E-01 - m_diagonalize : 0.201824E-01 0.504559E-03 + FFTs : 0.336976E-01 0.842440E-03 + dot products : 0.781446E+00 0.195362E-01 + geodesic : 0.818731E+00 0.204683E-01 + ffm_dgemm : 0.130465E+00 0.326162E-02 + fmf_dgemm : 0.575341E+00 0.143835E-01 + m_diagonalize : 0.208457E-01 0.521141E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.762267E-01 0.190567E-02 - local pseudopotentials : 0.387907E-03 0.969768E-05 - non-local pseudopotentials : 0.912694E+00 0.228174E-01 - hartree potentials : 0.512409E-02 0.128102E-03 - ion-ion interaction : 0.588160E+00 0.147040E-01 - structure factors : 0.307240E-01 0.768101E-03 - phase factors : 0.710487E-04 0.177622E-05 - masking and packing : 0.119007E+00 0.297517E-02 - queue fft : 0.997146E+00 0.249287E-01 - queue fft (serial) : 0.522761E+00 0.130690E-01 - queue fft (message passing): 0.370582E+00 0.926455E-02 + exchange correlation : 0.761924E-01 0.190481E-02 + local pseudopotentials : 0.406027E-03 0.101507E-04 + non-local pseudopotentials : 0.105341E+01 0.263354E-01 + hartree potentials : 0.581813E-02 0.145453E-03 + ion-ion interaction : 0.606913E+00 0.151728E-01 + structure factors : 0.330086E-01 0.825214E-03 + phase factors : 0.598431E-04 0.149608E-05 + masking and packing : 0.110777E+00 0.276942E-02 + queue fft : 0.993575E+00 0.248394E-01 + queue fft (serial) : 0.519027E+00 0.129757E-01 + queue fft (message passing): 0.367934E+00 0.919834E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:39 2011 <<< Line search: step= 1.00 grad=-4.0D-06 hess= 1.0D-06 energy= -204.229579 mode=downhill new step= 1.94 predicted energy= -204.229580 @@ -28337,7 +28344,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:39 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -28425,13 +28432,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295795E+03 -0.12800E-07 0.26870E-05 20 -0.2042295795E+03 -0.70144E-09 0.71390E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:52 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:43 2011 <<< == Summary Of Results == @@ -28572,44 +28579,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213032E+00 - main loop : 0.413525E+01 - epilogue : 0.281971E-01 - total : 0.437648E+01 - cputime/step: 0.108822E+00 ( 38 evalulations, 17 linesearches) + prologue : 0.213857E+00 + main loop : 0.428024E+01 + epilogue : 0.259862E-01 + total : 0.452008E+01 + cputime/step: 0.112638E+00 ( 38 evalulations, 17 linesearches) Time spent doing total step - FFTs : 0.371180E-01 0.976788E-03 - dot products : 0.602501E+00 0.158553E-01 - geodesic : 0.715654E+00 0.188330E-01 - ffm_dgemm : 0.133126E+00 0.350332E-02 - fmf_dgemm : 0.592995E+00 0.156051E-01 - m_diagonalize : 0.205483E-01 0.540746E-03 + FFTs : 0.356040E-01 0.936947E-03 + dot products : 0.690356E+00 0.181673E-01 + geodesic : 0.691834E+00 0.182062E-01 + ffm_dgemm : 0.128309E+00 0.337654E-02 + fmf_dgemm : 0.557752E+00 0.146777E-01 + m_diagonalize : 0.208838E-01 0.549574E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.735824E-01 0.193638E-02 - local pseudopotentials : 0.122166E-02 0.321489E-04 - non-local pseudopotentials : 0.832853E+00 0.219172E-01 - hartree potentials : 0.394034E-02 0.103693E-03 - ion-ion interaction : 0.943734E+00 0.248351E-01 - structure factors : 0.315328E-01 0.829810E-03 - phase factors : 0.591278E-04 0.155599E-05 - masking and packing : 0.140928E+00 0.370863E-02 - queue fft : 0.100947E+01 0.265650E-01 - queue fft (serial) : 0.514973E+00 0.135519E-01 - queue fft (message passing): 0.390531E+00 0.102771E-01 + exchange correlation : 0.724626E-01 0.190691E-02 + local pseudopotentials : 0.108123E-02 0.284534E-04 + non-local pseudopotentials : 0.987567E+00 0.259886E-01 + hartree potentials : 0.549531E-02 0.144613E-03 + ion-ion interaction : 0.954741E+00 0.251248E-01 + structure factors : 0.317953E-01 0.836717E-03 + phase factors : 0.619888E-04 0.163129E-05 + masking and packing : 0.105733E+00 0.278244E-02 + queue fft : 0.933456E+00 0.245646E-01 + queue fft (serial) : 0.493537E+00 0.129878E-01 + queue fft (message passing): 0.341462E+00 0.898584E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:53 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:43 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 44 -204.22957952 -3.9D-06 0.00971 0.00320 0.00007 0.00028 1433.2 +@ 44 -204.22957952 -3.9D-06 0.00971 0.00320 0.00007 0.00028 1467.9 ok ok **************************************************** @@ -28627,7 +28634,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:43 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -28715,13 +28722,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295809E+03 -0.29295E-08 0.44625E-06 20 -0.2042295809E+03 -0.70870E-09 0.10934E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:47 2011 <<< == Summary Of Results == @@ -28827,40 +28834,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.215724E+00 - main loop : 0.329633E+01 - epilogue : 0.260129E-01 - total : 0.353807E+01 - cputime/step: 0.998889E-01 ( 33 evalulations, 14 linesearches) + prologue : 0.215367E+00 + main loop : 0.358413E+01 + epilogue : 0.255430E-01 + total : 0.382504E+01 + cputime/step: 0.108610E+00 ( 33 evalulations, 14 linesearches) Time spent doing total step - FFTs : 0.272870E-01 0.826879E-03 - dot products : 0.535766E+00 0.162353E-01 - geodesic : 0.611486E+00 0.185299E-01 - ffm_dgemm : 0.106875E+00 0.323864E-02 - fmf_dgemm : 0.441822E+00 0.133885E-01 - m_diagonalize : 0.169158E-01 0.512600E-03 + FFTs : 0.282664E-01 0.856558E-03 + dot products : 0.628436E+00 0.190435E-01 + geodesic : 0.660889E+00 0.200269E-01 + ffm_dgemm : 0.108742E+00 0.329523E-02 + fmf_dgemm : 0.480580E+00 0.145630E-01 + m_diagonalize : 0.176740E-01 0.535575E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.631456E-01 0.191350E-02 - local pseudopotentials : 0.448942E-03 0.136043E-04 - non-local pseudopotentials : 0.694854E+00 0.210562E-01 - hartree potentials : 0.372934E-02 0.113010E-03 - ion-ion interaction : 0.588213E+00 0.178246E-01 - structure factors : 0.274136E-01 0.830715E-03 - phase factors : 0.541210E-04 0.164003E-05 - masking and packing : 0.108735E+00 0.329500E-02 - queue fft : 0.838600E+00 0.254121E-01 - queue fft (serial) : 0.438282E+00 0.132813E-01 - queue fft (message passing): 0.314691E+00 0.953609E-02 + exchange correlation : 0.628250E-01 0.190379E-02 + local pseudopotentials : 0.432014E-03 0.130913E-04 + non-local pseudopotentials : 0.861882E+00 0.261176E-01 + hartree potentials : 0.500345E-02 0.151620E-03 + ion-ion interaction : 0.591760E+00 0.179321E-01 + structure factors : 0.297112E-01 0.900341E-03 + phase factors : 0.650883E-04 0.197237E-05 + masking and packing : 0.925672E-01 0.280507E-02 + queue fft : 0.819852E+00 0.248440E-01 + queue fft (serial) : 0.428514E+00 0.129853E-01 + queue fft (message passing): 0.303163E+00 0.918676E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:57 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:47 2011 <<< Line search: step= 1.00 grad=-1.6D-06 hess= 2.2D-07 energy= -204.229581 mode=downhill new step= 3.69 predicted energy= -204.229582 @@ -28954,7 +28961,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:47 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -29042,14 +29049,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295824E+03 -0.21364E-07 0.32243E-05 20 -0.2042295824E+03 -0.96661E-09 0.21607E-08 30 -0.2042295824E+03 -0.45144E-09 0.21241E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:52 2011 <<< == Summary Of Results == @@ -29190,44 +29197,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214574E+00 - main loop : 0.573579E+01 - epilogue : 0.251000E-01 - total : 0.597546E+01 - cputime/step: 0.110304E+00 ( 52 evalulations, 22 linesearches) + prologue : 0.213043E+00 + main loop : 0.555705E+01 + epilogue : 0.255940E-01 + total : 0.579569E+01 + cputime/step: 0.106866E+00 ( 52 evalulations, 22 linesearches) Time spent doing total step - FFTs : 0.445569E-01 0.856863E-03 - dot products : 0.967676E+00 0.186092E-01 - geodesic : 0.104303E+01 0.200583E-01 - ffm_dgemm : 0.170167E+00 0.327245E-02 - fmf_dgemm : 0.717884E+00 0.138055E-01 - m_diagonalize : 0.262401E-01 0.504618E-03 + FFTs : 0.465257E-01 0.894725E-03 + dot products : 0.905184E+00 0.174074E-01 + geodesic : 0.101010E+01 0.194250E-01 + ffm_dgemm : 0.162086E+00 0.311703E-02 + fmf_dgemm : 0.689851E+00 0.132664E-01 + m_diagonalize : 0.259740E-01 0.499501E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.992365E-01 0.190839E-02 - local pseudopotentials : 0.107503E-02 0.206736E-04 - non-local pseudopotentials : 0.127774E+01 0.245719E-01 - hartree potentials : 0.603175E-02 0.115995E-03 - ion-ion interaction : 0.123392E+01 0.237292E-01 - structure factors : 0.442073E-01 0.850141E-03 - phase factors : 0.662804E-04 0.127462E-05 - masking and packing : 0.153636E+00 0.295454E-02 - queue fft : 0.129758E+01 0.249535E-01 - queue fft (serial) : 0.680757E+00 0.130915E-01 - queue fft (message passing): 0.481363E+00 0.925697E-02 + exchange correlation : 0.991561E-01 0.190685E-02 + local pseudopotentials : 0.108981E-02 0.209579E-04 + non-local pseudopotentials : 0.117060E+01 0.225116E-01 + hartree potentials : 0.629139E-02 0.120988E-03 + ion-ion interaction : 0.125521E+01 0.241387E-01 + structure factors : 0.421503E-01 0.810582E-03 + phase factors : 0.591278E-04 0.113707E-05 + masking and packing : 0.138127E+00 0.265628E-02 + queue fft : 0.125573E+01 0.241486E-01 + queue fft (serial) : 0.676270E+00 0.130052E-01 + queue fft (message passing): 0.448212E+00 0.861946E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:53 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 45 -204.22958243 -2.9D-06 0.00756 0.00263 0.00005 0.00016 1442.8 +@ 45 -204.22958243 -2.9D-06 0.00756 0.00263 0.00005 0.00016 1477.5 ok ok **************************************************** @@ -29245,7 +29252,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:53 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -29333,13 +29340,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:03 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295835E+03 -0.79999E-08 0.15721E-05 20 -0.2042295835E+03 -0.95421E-09 0.42807E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:57 2011 <<< == Summary Of Results == @@ -29445,40 +29452,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213335E+00 - main loop : 0.385516E+01 - epilogue : 0.249879E-01 - total : 0.409348E+01 - cputime/step: 0.101452E+00 ( 38 evalulations, 16 linesearches) + prologue : 0.215167E+00 + main loop : 0.364987E+01 + epilogue : 0.257161E-01 + total : 0.389075E+01 + cputime/step: 0.960492E-01 ( 38 evalulations, 16 linesearches) Time spent doing total step - FFTs : 0.302553E-01 0.796193E-03 - dot products : 0.685816E+00 0.180478E-01 - geodesic : 0.744669E+00 0.195966E-01 - ffm_dgemm : 0.121400E+00 0.319473E-02 - fmf_dgemm : 0.524449E+00 0.138013E-01 - m_diagonalize : 0.192013E-01 0.505297E-03 + FFTs : 0.313468E-01 0.824916E-03 + dot products : 0.612969E+00 0.161308E-01 + geodesic : 0.721684E+00 0.189917E-01 + ffm_dgemm : 0.119014E+00 0.313195E-02 + fmf_dgemm : 0.503025E+00 0.132375E-01 + m_diagonalize : 0.192409E-01 0.506338E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.724349E-01 0.190618E-02 - local pseudopotentials : 0.403881E-03 0.106284E-04 - non-local pseudopotentials : 0.905814E+00 0.238372E-01 - hartree potentials : 0.466919E-02 0.122873E-03 - ion-ion interaction : 0.587592E+00 0.154629E-01 - structure factors : 0.304139E-01 0.800365E-03 - phase factors : 0.600815E-04 0.158109E-05 - masking and packing : 0.113101E+00 0.297635E-02 - queue fft : 0.948067E+00 0.249491E-01 - queue fft (serial) : 0.496208E+00 0.130581E-01 - queue fft (message passing): 0.351766E+00 0.925701E-02 + exchange correlation : 0.724103E-01 0.190554E-02 + local pseudopotentials : 0.408888E-03 0.107602E-04 + non-local pseudopotentials : 0.765829E+00 0.201534E-01 + hartree potentials : 0.461292E-02 0.121393E-03 + ion-ion interaction : 0.608582E+00 0.160153E-01 + structure factors : 0.276043E-01 0.726430E-03 + phase factors : 0.619888E-04 0.163129E-05 + masking and packing : 0.102370E+00 0.269394E-02 + queue fft : 0.910299E+00 0.239552E-01 + queue fft (serial) : 0.494277E+00 0.130073E-01 + queue fft (message passing): 0.322904E+00 0.849748E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:57 2011 <<< Line search: step= 1.00 grad=-1.5D-06 hess= 3.7D-07 energy= -204.229584 mode=downhill new step= 1.97 predicted energy= -204.229584 @@ -29572,7 +29579,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:57 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -29660,13 +29667,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295838E+03 -0.77166E-08 0.14775E-05 20 -0.2042295839E+03 -0.77929E-09 0.43103E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:01 2011 <<< == Summary Of Results == @@ -29807,44 +29814,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212562E+00 - main loop : 0.400762E+01 - epilogue : 0.262430E-01 - total : 0.424642E+01 - cputime/step: 0.111323E+00 ( 36 evalulations, 16 linesearches) + prologue : 0.213910E+00 + main loop : 0.414873E+01 + epilogue : 0.254340E-01 + total : 0.438807E+01 + cputime/step: 0.115242E+00 ( 36 evalulations, 16 linesearches) Time spent doing total step - FFTs : 0.326648E-01 0.907355E-03 - dot products : 0.623162E+00 0.173100E-01 - geodesic : 0.634808E+00 0.176336E-01 - ffm_dgemm : 0.121844E+00 0.338456E-02 - fmf_dgemm : 0.514257E+00 0.142849E-01 - m_diagonalize : 0.191538E-01 0.532051E-03 + FFTs : 0.338697E-01 0.940826E-03 + dot products : 0.663969E+00 0.184436E-01 + geodesic : 0.654817E+00 0.181894E-01 + ffm_dgemm : 0.121426E+00 0.337295E-02 + fmf_dgemm : 0.530013E+00 0.147226E-01 + m_diagonalize : 0.196958E-01 0.547104E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.686889E-01 0.190802E-02 - local pseudopotentials : 0.113130E-02 0.314249E-04 - non-local pseudopotentials : 0.877363E+00 0.243712E-01 - hartree potentials : 0.456119E-02 0.126700E-03 - ion-ion interaction : 0.942418E+00 0.261783E-01 - structure factors : 0.300930E-01 0.835915E-03 - phase factors : 0.660419E-04 0.183450E-05 - masking and packing : 0.110948E+00 0.308190E-02 - queue fft : 0.900048E+00 0.250013E-01 - queue fft (serial) : 0.471569E+00 0.130991E-01 - queue fft (message passing): 0.335005E+00 0.930570E-02 + exchange correlation : 0.685868E-01 0.190519E-02 + local pseudopotentials : 0.107908E-02 0.299745E-04 + non-local pseudopotentials : 0.965338E+00 0.268149E-01 + hartree potentials : 0.488329E-02 0.135647E-03 + ion-ion interaction : 0.956194E+00 0.265609E-01 + structure factors : 0.314801E-01 0.874446E-03 + phase factors : 0.610352E-04 0.169542E-05 + masking and packing : 0.100364E+00 0.278790E-02 + queue fft : 0.885728E+00 0.246036E-01 + queue fft (serial) : 0.467090E+00 0.129747E-01 + queue fft (message passing): 0.324778E+00 0.902161E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:01 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 46 -204.22958385 -1.4D-06 0.00471 0.00180 0.00004 0.00009 1451.1 +@ 46 -204.22958385 -1.4D-06 0.00471 0.00180 0.00004 0.00009 1485.8 ok ok **************************************************** @@ -29862,7 +29869,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:01 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -29950,13 +29957,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295845E+03 -0.20469E-08 0.35447E-06 20 -0.2042295845E+03 -0.75055E-09 0.27214E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:04 2011 <<< == Summary Of Results == @@ -30062,40 +30069,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212821E+00 - main loop : 0.295853E+01 - epilogue : 0.255952E-01 - total : 0.319694E+01 - cputime/step: 0.102018E+00 ( 29 evalulations, 12 linesearches) + prologue : 0.215994E+00 + main loop : 0.308295E+01 + epilogue : 0.262580E-01 + total : 0.332520E+01 + cputime/step: 0.106309E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step - FFTs : 0.243394E-01 0.839291E-03 - dot products : 0.456453E+00 0.157398E-01 - geodesic : 0.517325E+00 0.178388E-01 - ffm_dgemm : 0.916929E-01 0.316182E-02 - fmf_dgemm : 0.386816E+00 0.133385E-01 - m_diagonalize : 0.147038E-01 0.507026E-03 + FFTs : 0.244522E-01 0.843180E-03 + dot products : 0.507113E+00 0.174867E-01 + geodesic : 0.521045E+00 0.179671E-01 + ffm_dgemm : 0.902531E-01 0.311218E-02 + fmf_dgemm : 0.384502E+00 0.132587E-01 + m_diagonalize : 0.149517E-01 0.515576E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.556302E-01 0.191828E-02 - local pseudopotentials : 0.419855E-03 0.144778E-04 - non-local pseudopotentials : 0.612094E+00 0.211067E-01 - hartree potentials : 0.316858E-02 0.109261E-03 - ion-ion interaction : 0.588018E+00 0.202765E-01 - structure factors : 0.258107E-01 0.890025E-03 - phase factors : 0.588894E-04 0.203067E-05 - masking and packing : 0.974760E-01 0.336124E-02 - queue fft : 0.741815E+00 0.255798E-01 - queue fft (serial) : 0.386285E+00 0.133202E-01 - queue fft (message passing): 0.279623E+00 0.964217E-02 + exchange correlation : 0.552859E-01 0.190641E-02 + local pseudopotentials : 0.403881E-03 0.139269E-04 + non-local pseudopotentials : 0.709505E+00 0.244657E-01 + hartree potentials : 0.381327E-02 0.131492E-03 + ion-ion interaction : 0.603474E+00 0.208094E-01 + structure factors : 0.271113E-01 0.934872E-03 + phase factors : 0.650883E-04 0.224442E-05 + masking and packing : 0.813429E-01 0.280493E-02 + queue fft : 0.707294E+00 0.243894E-01 + queue fft (serial) : 0.376426E+00 0.129802E-01 + queue fft (message passing): 0.255644E+00 0.881530E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:04 2011 <<< Line search: step= 1.00 grad=-7.3D-07 hess= 9.6D-08 energy= -204.229584 mode=downhill new step= 3.81 predicted energy= -204.229585 @@ -30189,7 +30196,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:04 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -30277,13 +30284,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295852E+03 -0.14949E-07 0.28098E-05 20 -0.2042295853E+03 -0.95558E-09 0.71224E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:09 2011 <<< == Summary Of Results == @@ -30424,44 +30431,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213545E+00 - main loop : 0.424953E+01 - epilogue : 0.264950E-01 - total : 0.448957E+01 - cputime/step: 0.106238E+00 ( 40 evalulations, 17 linesearches) + prologue : 0.213584E+00 + main loop : 0.452747E+01 + epilogue : 0.263460E-01 + total : 0.476740E+01 + cputime/step: 0.113187E+00 ( 40 evalulations, 17 linesearches) Time spent doing total step - FFTs : 0.363977E-01 0.909942E-03 - dot products : 0.669990E+00 0.167497E-01 - geodesic : 0.775767E+00 0.193942E-01 - ffm_dgemm : 0.130836E+00 0.327091E-02 - fmf_dgemm : 0.551934E+00 0.137984E-01 - m_diagonalize : 0.205548E-01 0.513870E-03 + FFTs : 0.372536E-01 0.931340E-03 + dot products : 0.762387E+00 0.190597E-01 + geodesic : 0.805052E+00 0.201263E-01 + ffm_dgemm : 0.129318E+00 0.323296E-02 + fmf_dgemm : 0.571259E+00 0.142815E-01 + m_diagonalize : 0.210438E-01 0.526094E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.767004E-01 0.191751E-02 - local pseudopotentials : 0.107622E-02 0.269055E-04 - non-local pseudopotentials : 0.854438E+00 0.213609E-01 - hartree potentials : 0.447965E-02 0.111991E-03 - ion-ion interaction : 0.942170E+00 0.235542E-01 - structure factors : 0.296490E-01 0.741225E-03 - phase factors : 0.610352E-04 0.152588E-05 - masking and packing : 0.129858E+00 0.324645E-02 - queue fft : 0.101240E+01 0.253100E-01 - queue fft (serial) : 0.530754E+00 0.132688E-01 - queue fft (message passing): 0.378591E+00 0.946477E-02 + exchange correlation : 0.762868E-01 0.190717E-02 + local pseudopotentials : 0.106430E-02 0.266075E-04 + non-local pseudopotentials : 0.102179E+01 0.255446E-01 + hartree potentials : 0.555229E-02 0.138807E-03 + ion-ion interaction : 0.971618E+00 0.242905E-01 + structure factors : 0.322671E-01 0.806677E-03 + phase factors : 0.631809E-04 0.157952E-05 + masking and packing : 0.109951E+00 0.274879E-02 + queue fft : 0.982435E+00 0.245609E-01 + queue fft (serial) : 0.519149E+00 0.129787E-01 + queue fft (message passing): 0.359176E+00 0.897940E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:19 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:09 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 47 -204.22958526 -1.4D-06 0.00194 0.00088 0.00004 0.00013 1458.8 +@ 47 -204.22958526 -1.4D-06 0.00194 0.00088 0.00004 0.00013 1493.9 ok ok **************************************************** @@ -30479,7 +30486,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:19 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:09 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -30567,13 +30574,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295855E+03 -0.17601E-08 0.30462E-06 20 -0.2042295855E+03 -0.73273E-09 0.31225E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:12 2011 <<< == Summary Of Results == @@ -30679,40 +30686,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213919E+00 - main loop : 0.301277E+01 - epilogue : 0.253401E-01 - total : 0.325203E+01 - cputime/step: 0.107599E+00 ( 28 evalulations, 12 linesearches) + prologue : 0.215375E+00 + main loop : 0.306989E+01 + epilogue : 0.266469E-01 + total : 0.331191E+01 + cputime/step: 0.109639E+00 ( 28 evalulations, 12 linesearches) Time spent doing total step - FFTs : 0.229104E-01 0.818227E-03 - dot products : 0.489819E+00 0.174935E-01 - geodesic : 0.480345E+00 0.171552E-01 - ffm_dgemm : 0.912280E-01 0.325814E-02 - fmf_dgemm : 0.390805E+00 0.139573E-01 - m_diagonalize : 0.146515E-01 0.523269E-03 + FFTs : 0.237451E-01 0.848038E-03 + dot products : 0.491808E+00 0.175646E-01 + geodesic : 0.490750E+00 0.175268E-01 + ffm_dgemm : 0.934355E-01 0.333698E-02 + fmf_dgemm : 0.398479E+00 0.142314E-01 + m_diagonalize : 0.150359E-01 0.536995E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.533330E-01 0.190475E-02 - local pseudopotentials : 0.386000E-03 0.137857E-04 - non-local pseudopotentials : 0.716684E+00 0.255959E-01 - hartree potentials : 0.367951E-02 0.131411E-03 - ion-ion interaction : 0.587381E+00 0.209779E-01 - structure factors : 0.274589E-01 0.980675E-03 - phase factors : 0.610352E-04 0.217983E-05 - masking and packing : 0.848234E-01 0.302941E-02 - queue fft : 0.697060E+00 0.248950E-01 - queue fft (serial) : 0.364982E+00 0.130351E-01 - queue fft (message passing): 0.258432E+00 0.922970E-02 + exchange correlation : 0.533237E-01 0.190442E-02 + local pseudopotentials : 0.403166E-03 0.143988E-04 + non-local pseudopotentials : 0.713452E+00 0.254804E-01 + hartree potentials : 0.391555E-02 0.139841E-03 + ion-ion interaction : 0.611506E+00 0.218395E-01 + structure factors : 0.273161E-01 0.975575E-03 + phase factors : 0.629425E-04 0.224795E-05 + masking and packing : 0.797818E-01 0.284935E-02 + queue fft : 0.693168E+00 0.247560E-01 + queue fft (serial) : 0.363283E+00 0.129744E-01 + queue fft (message passing): 0.254824E+00 0.910085E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:22 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:13 2011 <<< Line search: step= 1.00 grad=-2.8D-07 hess= 7.7D-08 energy= -204.229585 mode=downhill new step= 1.84 predicted energy= -204.229586 @@ -30806,7 +30813,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:22 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:13 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -30894,13 +30901,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295855E+03 -0.15779E-08 0.21489E-06 20 -0.2042295855E+03 -0.69409E-09 0.35422E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:25 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:16 2011 <<< == Summary Of Results == @@ -31041,44 +31048,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212739E+00 - main loop : 0.346498E+01 - epilogue : 0.275531E-01 - total : 0.370528E+01 - cputime/step: 0.119482E+00 ( 29 evalulations, 12 linesearches) + prologue : 0.213831E+00 + main loop : 0.366991E+01 + epilogue : 0.261750E-01 + total : 0.390992E+01 + cputime/step: 0.126549E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step - FFTs : 0.273008E-01 0.941408E-03 - dot products : 0.524784E+00 0.180960E-01 - geodesic : 0.510390E+00 0.175996E-01 - ffm_dgemm : 0.917509E-01 0.316382E-02 - fmf_dgemm : 0.390455E+00 0.134640E-01 - m_diagonalize : 0.147676E-01 0.509229E-03 + FFTs : 0.289743E-01 0.999114E-03 + dot products : 0.577268E+00 0.199058E-01 + geodesic : 0.536419E+00 0.184972E-01 + ffm_dgemm : 0.934780E-01 0.322338E-02 + fmf_dgemm : 0.411000E+00 0.141724E-01 + m_diagonalize : 0.151844E-01 0.523600E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.554554E-01 0.191226E-02 - local pseudopotentials : 0.121212E-02 0.417972E-04 - non-local pseudopotentials : 0.751252E+00 0.259052E-01 - hartree potentials : 0.335860E-02 0.115814E-03 - ion-ion interaction : 0.942250E+00 0.324914E-01 - structure factors : 0.284505E-01 0.981051E-03 - phase factors : 0.629425E-04 0.217043E-05 - masking and packing : 0.923214E-01 0.318350E-02 - queue fft : 0.728145E+00 0.251084E-01 - queue fft (serial) : 0.381821E+00 0.131663E-01 - queue fft (message passing): 0.271013E+00 0.934528E-02 + exchange correlation : 0.552902E-01 0.190656E-02 + local pseudopotentials : 0.110412E-02 0.380730E-04 + non-local pseudopotentials : 0.850038E+00 0.293116E-01 + hartree potentials : 0.403380E-02 0.139097E-03 + ion-ion interaction : 0.966500E+00 0.333276E-01 + structure factors : 0.298269E-01 0.102851E-02 + phase factors : 0.669956E-04 0.231019E-05 + masking and packing : 0.852649E-01 0.294017E-02 + queue fft : 0.724464E+00 0.249815E-01 + queue fft (serial) : 0.376399E+00 0.129793E-01 + queue fft (message passing): 0.269228E+00 0.928372E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:16 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 48 -204.22958552 -2.6D-07 0.00177 0.00064 0.00002 0.00005 1465.8 +@ 48 -204.22958552 -2.6D-07 0.00177 0.00064 0.00002 0.00005 1501.1 ok ok **************************************************** @@ -31096,7 +31103,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:16 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -31184,13 +31191,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295856E+03 -0.52180E-09 0.39523E-07 20 -0.2042295856E+03 -0.22165E-09 0.31314E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:20 2011 <<< == Summary Of Results == @@ -31296,40 +31303,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213177E+00 - main loop : 0.289850E+01 - epilogue : 0.255661E-01 - total : 0.313724E+01 - cputime/step: 0.103518E+00 ( 28 evalulations, 11 linesearches) + prologue : 0.215960E+00 + main loop : 0.308200E+01 + epilogue : 0.261381E-01 + total : 0.332410E+01 + cputime/step: 0.110071E+00 ( 28 evalulations, 11 linesearches) Time spent doing total step - FFTs : 0.230682E-01 0.823864E-03 - dot products : 0.455116E+00 0.162542E-01 - geodesic : 0.493616E+00 0.176292E-01 - ffm_dgemm : 0.845599E-01 0.302000E-02 - fmf_dgemm : 0.358840E+00 0.128157E-01 - m_diagonalize : 0.133965E-01 0.478446E-03 + FFTs : 0.241692E-01 0.863186E-03 + dot products : 0.521535E+00 0.186263E-01 + geodesic : 0.511047E+00 0.182517E-01 + ffm_dgemm : 0.837460E-01 0.299093E-02 + fmf_dgemm : 0.370612E+00 0.132361E-01 + m_diagonalize : 0.138161E-01 0.493433E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.539472E-01 0.192669E-02 - local pseudopotentials : 0.406981E-03 0.145350E-04 - non-local pseudopotentials : 0.614760E+00 0.219557E-01 - hartree potentials : 0.301790E-02 0.107782E-03 - ion-ion interaction : 0.587576E+00 0.209849E-01 - structure factors : 0.256965E-01 0.917733E-03 - phase factors : 0.588894E-04 0.210319E-05 - masking and packing : 0.927312E-01 0.331183E-02 - queue fft : 0.713827E+00 0.254938E-01 - queue fft (serial) : 0.373515E+00 0.133398E-01 - queue fft (message passing): 0.267184E+00 0.954229E-02 + exchange correlation : 0.532873E-01 0.190312E-02 + local pseudopotentials : 0.412941E-03 0.147479E-04 + non-local pseudopotentials : 0.744802E+00 0.266001E-01 + hartree potentials : 0.367761E-02 0.131343E-03 + ion-ion interaction : 0.589676E+00 0.210599E-01 + structure factors : 0.279257E-01 0.997347E-03 + phase factors : 0.619888E-04 0.221389E-05 + masking and packing : 0.802028E-01 0.286439E-02 + queue fft : 0.694398E+00 0.247999E-01 + queue fft (serial) : 0.363490E+00 0.129818E-01 + queue fft (message passing): 0.256051E+00 0.914468E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:29 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:20 2011 <<< Line search: step= 1.00 grad=-1.0D-07 hess= 1.4D-08 energy= -204.229586 mode=accept new step= 1.00 predicted energy= -204.229586 @@ -31423,7 +31430,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:29 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:20 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -31511,12 +31518,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295856E+03 -0.10087E-09 0.19745E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:30 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:21 2011 <<< == Summary Of Results == @@ -31657,44 +31664,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212968E+00 - main loop : 0.115085E+01 - epilogue : 0.285251E-01 - total : 0.139234E+01 - cputime/step: 0.287712E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.212807E+00 + main loop : 0.118546E+01 + epilogue : 0.257330E-01 + total : 0.142400E+01 + cputime/step: 0.296365E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.860834E-02 0.215209E-02 - dot products : 0.104900E+00 0.262251E-01 - geodesic : 0.304973E-01 0.762433E-02 - ffm_dgemm : 0.854969E-02 0.213742E-02 - fmf_dgemm : 0.274546E-01 0.686365E-02 - m_diagonalize : 0.245404E-02 0.613511E-03 + FFTs : 0.935030E-02 0.233757E-02 + dot products : 0.109111E+00 0.272776E-01 + geodesic : 0.315266E-01 0.788164E-02 + ffm_dgemm : 0.860739E-02 0.215185E-02 + fmf_dgemm : 0.286546E-01 0.716364E-02 + m_diagonalize : 0.248408E-02 0.621021E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.763011E-02 0.190753E-02 - local pseudopotentials : 0.106883E-02 0.267208E-03 - non-local pseudopotentials : 0.203193E+00 0.507982E-01 - hartree potentials : 0.496626E-03 0.124156E-03 - ion-ion interaction : 0.653904E+00 0.163476E+00 - structure factors : 0.113573E-01 0.283933E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.224164E-01 0.560409E-02 - queue fft : 0.990527E-01 0.247632E-01 - queue fft (serial) : 0.519288E-01 0.129822E-01 - queue fft (message passing): 0.366237E-01 0.915593E-02 + exchange correlation : 0.763392E-02 0.190848E-02 + local pseudopotentials : 0.108790E-02 0.271976E-03 + non-local pseudopotentials : 0.214270E+00 0.535676E-01 + hartree potentials : 0.520706E-03 0.130177E-03 + ion-ion interaction : 0.668493E+00 0.167123E+00 + structure factors : 0.116229E-01 0.290573E-02 + phase factors : 0.717640E-04 0.179410E-04 + masking and packing : 0.225143E-01 0.562859E-02 + queue fft : 0.994260E-01 0.248565E-01 + queue fft (serial) : 0.519683E-01 0.129921E-01 + queue fft (message passing): 0.367091E-01 0.917727E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:30 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:21 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 49 -204.22958560 -8.8D-08 0.00116 0.00048 0.00001 0.00002 1470.3 +@ 49 -204.22958560 -8.8D-08 0.00116 0.00048 0.00001 0.00002 1505.9 ok ok **************************************************** @@ -31712,7 +31719,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:30 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:21 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -31800,13 +31807,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295857E+03 -0.21768E-08 0.31269E-06 20 -0.2042295857E+03 -0.86804E-09 0.42861E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:25 2011 <<< == Summary Of Results == @@ -31912,40 +31919,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.213561E+00 - main loop : 0.309372E+01 - epilogue : 0.263360E-01 - total : 0.333362E+01 - cputime/step: 0.106680E+00 ( 29 evalulations, 12 linesearches) + prologue : 0.214720E+00 + main loop : 0.319357E+01 + epilogue : 0.260141E-01 + total : 0.343430E+01 + cputime/step: 0.110123E+00 ( 29 evalulations, 12 linesearches) Time spent doing total step - FFTs : 0.238585E-01 0.822709E-03 - dot products : 0.504275E+00 0.173888E-01 - geodesic : 0.548581E+00 0.189166E-01 - ffm_dgemm : 0.925152E-01 0.319018E-02 - fmf_dgemm : 0.404083E+00 0.139339E-01 - m_diagonalize : 0.149989E-01 0.517204E-03 + FFTs : 0.247948E-01 0.854994E-03 + dot products : 0.534994E+00 0.184481E-01 + geodesic : 0.552014E+00 0.190350E-01 + ffm_dgemm : 0.918419E-01 0.316696E-02 + fmf_dgemm : 0.402975E+00 0.138957E-01 + m_diagonalize : 0.152061E-01 0.524348E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.553961E-01 0.191021E-02 - local pseudopotentials : 0.396967E-03 0.136885E-04 - non-local pseudopotentials : 0.688548E+00 0.237430E-01 - hartree potentials : 0.357676E-02 0.123336E-03 - ion-ion interaction : 0.587282E+00 0.202511E-01 - structure factors : 0.270698E-01 0.933442E-03 - phase factors : 0.600815E-04 0.207178E-05 - masking and packing : 0.918427E-01 0.316699E-02 - queue fft : 0.731902E+00 0.252380E-01 - queue fft (serial) : 0.380509E+00 0.131210E-01 - queue fft (message passing): 0.274974E+00 0.948186E-02 + exchange correlation : 0.551670E-01 0.190231E-02 + local pseudopotentials : 0.411034E-03 0.141736E-04 + non-local pseudopotentials : 0.752425E+00 0.259457E-01 + hartree potentials : 0.384164E-02 0.132470E-03 + ion-ion interaction : 0.606611E+00 0.209176E-01 + structure factors : 0.283456E-01 0.977434E-03 + phase factors : 0.598431E-04 0.206355E-05 + masking and packing : 0.823984E-01 0.284132E-02 + queue fft : 0.716103E+00 0.246932E-01 + queue fft (serial) : 0.375954E+00 0.129639E-01 + queue fft (message passing): 0.263461E+00 0.908487E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:25 2011 <<< Line search: step= 1.00 grad=-2.2D-07 hess= 1.0D-07 energy= -204.229586 mode=accept new step= 1.00 predicted energy= -204.229586 @@ -32039,7 +32046,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:25 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -32127,12 +32134,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:25 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295857E+03 -0.53898E-09 0.66871E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:26 2011 <<< == Summary Of Results == @@ -32273,44 +32280,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214453E+00 - main loop : 0.121539E+01 - epilogue : 0.258250E-01 - total : 0.145567E+01 - cputime/step: 0.243079E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.213059E+00 + main loop : 0.121576E+01 + epilogue : 0.282829E-01 + total : 0.145710E+01 + cputime/step: 0.243152E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.944209E-02 0.188842E-02 - dot products : 0.123064E+00 0.246129E-01 - geodesic : 0.636241E-01 0.127248E-01 - ffm_dgemm : 0.846982E-02 0.169396E-02 - fmf_dgemm : 0.298100E-01 0.596199E-02 - m_diagonalize : 0.232291E-02 0.464582E-03 + FFTs : 0.974345E-02 0.194869E-02 + dot products : 0.122850E+00 0.245699E-01 + geodesic : 0.624852E-01 0.124970E-01 + ffm_dgemm : 0.806904E-02 0.161381E-02 + fmf_dgemm : 0.286586E-01 0.573173E-02 + m_diagonalize : 0.236201E-02 0.472403E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.954413E-02 0.190883E-02 - local pseudopotentials : 0.103283E-02 0.206566E-03 - non-local pseudopotentials : 0.209497E+00 0.418994E-01 - hartree potentials : 0.508308E-03 0.101662E-03 - ion-ion interaction : 0.650097E+00 0.130019E+00 - structure factors : 0.114431E-01 0.228863E-02 - phase factors : 0.581741E-04 0.116348E-04 - masking and packing : 0.262570E-01 0.525141E-02 - queue fft : 0.124858E+00 0.249715E-01 - queue fft (serial) : 0.656788E-01 0.131358E-01 - queue fft (message passing): 0.464463E-01 0.928926E-02 + exchange correlation : 0.951743E-02 0.190349E-02 + local pseudopotentials : 0.108218E-02 0.216436E-03 + non-local pseudopotentials : 0.204193E+00 0.408386E-01 + hartree potentials : 0.543356E-03 0.108671E-03 + ion-ion interaction : 0.659907E+00 0.131981E+00 + structure factors : 0.113153E-01 0.226307E-02 + phase factors : 0.572205E-04 0.114441E-04 + masking and packing : 0.251369E-01 0.502739E-02 + queue fft : 0.118906E+00 0.237813E-01 + queue fft (serial) : 0.648637E-01 0.129727E-01 + queue fft (message passing): 0.418656E-01 0.837312E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:26 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 50 -204.22958572 -1.2D-07 0.00075 0.00032 0.00001 0.00003 1475.1 +@ 50 -204.22958572 -1.2D-07 0.00075 0.00032 0.00001 0.00003 1510.8 ok ok **************************************************** @@ -32328,7 +32335,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:26 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -32416,13 +32423,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:26 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295857E+03 -0.36092E-09 0.26958E-07 20 -0.2042295857E+03 -0.26590E-09 0.26235E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:29 2011 <<< == Summary Of Results == @@ -32528,40 +32535,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.214871E+00 - main loop : 0.283914E+01 - epilogue : 0.252371E-01 - total : 0.307925E+01 - cputime/step: 0.101398E+00 ( 28 evalulations, 11 linesearches) + prologue : 0.216894E+00 + main loop : 0.297788E+01 + epilogue : 0.267980E-01 + total : 0.322157E+01 + cputime/step: 0.106353E+00 ( 28 evalulations, 11 linesearches) Time spent doing total step - FFTs : 0.234914E-01 0.838978E-03 - dot products : 0.425614E+00 0.152005E-01 - geodesic : 0.437161E+00 0.156129E-01 - ffm_dgemm : 0.846212E-01 0.302219E-02 - fmf_dgemm : 0.358219E+00 0.127935E-01 - m_diagonalize : 0.136077E-01 0.485991E-03 + FFTs : 0.239689E-01 0.856033E-03 + dot products : 0.476083E+00 0.170030E-01 + geodesic : 0.443743E+00 0.158479E-01 + ffm_dgemm : 0.866318E-01 0.309399E-02 + fmf_dgemm : 0.359913E+00 0.128540E-01 + m_diagonalize : 0.134413E-01 0.480047E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.534904E-01 0.191037E-02 - local pseudopotentials : 0.452042E-03 0.161443E-04 - non-local pseudopotentials : 0.610562E+00 0.218058E-01 - hartree potentials : 0.318503E-02 0.113751E-03 - ion-ion interaction : 0.587451E+00 0.209804E-01 - structure factors : 0.257916E-01 0.921130E-03 - phase factors : 0.572205E-04 0.204359E-05 - masking and packing : 0.937612E-01 0.334861E-02 - queue fft : 0.715583E+00 0.255565E-01 - queue fft (serial) : 0.371900E+00 0.132822E-01 - queue fft (message passing): 0.269033E+00 0.960831E-02 + exchange correlation : 0.532360E-01 0.190129E-02 + local pseudopotentials : 0.411987E-03 0.147138E-04 + non-local pseudopotentials : 0.699383E+00 0.249780E-01 + hartree potentials : 0.381875E-02 0.136384E-03 + ion-ion interaction : 0.621224E+00 0.221866E-01 + structure factors : 0.269480E-01 0.962428E-03 + phase factors : 0.588894E-04 0.210319E-05 + masking and packing : 0.795922E-01 0.284258E-02 + queue fft : 0.685683E+00 0.244887E-01 + queue fft (serial) : 0.364138E+00 0.130049E-01 + queue fft (message passing): 0.250227E+00 0.893669E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:29 2011 <<< Line search: step= 1.00 grad=-2.9D-08 hess= 4.2D-09 energy= -204.229586 mode=accept new step= 1.00 predicted energy= -204.229586 @@ -32655,7 +32662,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:29 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -32743,12 +32750,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295857E+03 -0.11318E-09 0.16935E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:30 2011 <<< == Summary Of Results == @@ -32889,44 +32896,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212519E+00 - main loop : 0.120704E+01 - epilogue : 0.248280E-01 - total : 0.144438E+01 - cputime/step: 0.241407E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.214615E+00 + main loop : 0.127833E+01 + epilogue : 0.261860E-01 + total : 0.151913E+01 + cputime/step: 0.255665E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.969267E-02 0.193853E-02 - dot products : 0.115780E+00 0.231560E-01 - geodesic : 0.357890E-01 0.715780E-02 - ffm_dgemm : 0.864172E-02 0.172834E-02 - fmf_dgemm : 0.319800E-01 0.639601E-02 - m_diagonalize : 0.239205E-02 0.478411E-03 + FFTs : 0.107160E-01 0.214319E-02 + dot products : 0.129932E+00 0.259864E-01 + geodesic : 0.389006E-01 0.778012E-02 + ffm_dgemm : 0.890112E-02 0.178022E-02 + fmf_dgemm : 0.348976E-01 0.697951E-02 + m_diagonalize : 0.252104E-02 0.504208E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.954604E-02 0.190921E-02 - local pseudopotentials : 0.107098E-02 0.214195E-03 - non-local pseudopotentials : 0.221677E+00 0.443353E-01 - hartree potentials : 0.645876E-03 0.129175E-03 - ion-ion interaction : 0.649665E+00 0.129933E+00 - structure factors : 0.118001E-01 0.236001E-02 - phase factors : 0.598431E-04 0.119686E-04 - masking and packing : 0.257757E-01 0.515513E-02 - queue fft : 0.125554E+00 0.251108E-01 - queue fft (serial) : 0.650904E-01 0.130181E-01 - queue fft (message passing): 0.474398E-01 0.948796E-02 + exchange correlation : 0.952816E-02 0.190563E-02 + local pseudopotentials : 0.110388E-02 0.220776E-03 + non-local pseudopotentials : 0.248347E+00 0.496693E-01 + hartree potentials : 0.737429E-03 0.147486E-03 + ion-ion interaction : 0.674750E+00 0.134950E+00 + structure factors : 0.122042E-01 0.244083E-02 + phase factors : 0.891685E-04 0.178337E-04 + masking and packing : 0.259972E-01 0.519943E-02 + queue fft : 0.128772E+00 0.257545E-01 + queue fft (serial) : 0.649593E-01 0.129919E-01 + queue fft (message passing): 0.496480E-01 0.992961E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:31 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 51 -204.22958575 -2.5D-08 0.00067 0.00025 0.00000 0.00001 1479.7 +@ 51 -204.22958575 -2.5D-08 0.00067 0.00025 0.00000 0.00001 1515.6 ok ok ok **************************************************** @@ -32944,7 +32951,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:31 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -33032,13 +33039,13 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295858E+03 -0.66424E-09 0.91789E-07 20 -0.2042295858E+03 -0.42007E-09 0.37528E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:34 2011 <<< == Summary Of Results == @@ -33144,40 +33151,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.212509E+00 - main loop : 0.289442E+01 - epilogue : 0.266409E-01 - total : 0.313357E+01 - cputime/step: 0.107201E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.214373E+00 + main loop : 0.319356E+01 + epilogue : 0.257649E-01 + total : 0.343370E+01 + cputime/step: 0.118280E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step - FFTs : 0.221510E-01 0.820407E-03 - dot products : 0.466444E+00 0.172757E-01 - geodesic : 0.473305E+00 0.175298E-01 - ffm_dgemm : 0.841689E-01 0.311737E-02 - fmf_dgemm : 0.360430E+00 0.133493E-01 - m_diagonalize : 0.136366E-01 0.505059E-03 + FFTs : 0.237358E-01 0.879102E-03 + dot products : 0.551635E+00 0.204309E-01 + geodesic : 0.517511E+00 0.191671E-01 + ffm_dgemm : 0.860791E-01 0.318812E-02 + fmf_dgemm : 0.394421E+00 0.146082E-01 + m_diagonalize : 0.139184E-01 0.515496E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.514472E-01 0.190545E-02 - local pseudopotentials : 0.383854E-03 0.142168E-04 - non-local pseudopotentials : 0.658160E+00 0.243763E-01 - hartree potentials : 0.338197E-02 0.125258E-03 - ion-ion interaction : 0.587341E+00 0.217534E-01 - structure factors : 0.264783E-01 0.980677E-03 - phase factors : 0.581741E-04 0.215460E-05 - masking and packing : 0.837700E-01 0.310259E-02 - queue fft : 0.673887E+00 0.249588E-01 - queue fft (serial) : 0.352511E+00 0.130560E-01 - queue fft (message passing): 0.250878E+00 0.929178E-02 + exchange correlation : 0.513599E-01 0.190222E-02 + local pseudopotentials : 0.411987E-03 0.152588E-04 + non-local pseudopotentials : 0.806279E+00 0.298622E-01 + hartree potentials : 0.433397E-02 0.160518E-03 + ion-ion interaction : 0.610741E+00 0.226200E-01 + structure factors : 0.289619E-01 0.107266E-02 + phase factors : 0.576973E-04 0.213694E-05 + masking and packing : 0.795579E-01 0.294659E-02 + queue fft : 0.689224E+00 0.255268E-01 + queue fft (serial) : 0.350386E+00 0.129773E-01 + queue fft (message passing): 0.263604E+00 0.976313E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:34 2011 <<< Line search: step= 1.00 grad=-3.8D-08 hess= 2.0D-08 energy= -204.229586 mode=accept new step= 1.00 predicted energy= -204.229586 @@ -33271,7 +33278,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:34 2011 <<< ================ input data ======================== input psi filename:/scratch/talc/talc.movecs @@ -33359,12 +33366,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042295858E+03 -0.36271E-09 0.24895E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:35 2011 <<< == Summary Of Results == @@ -33505,44 +33512,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213014E+00 - main loop : 0.124043E+01 - epilogue : 0.259771E-01 - total : 0.147942E+01 - cputime/step: 0.248086E+00 ( 5 evalulations, 1 linesearches) + prologue : 0.212961E+00 + main loop : 0.126344E+01 + epilogue : 0.256240E-01 + total : 0.150203E+01 + cputime/step: 0.252688E+00 ( 5 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.955915E-02 0.191183E-02 - dot products : 0.134317E+00 0.268635E-01 - geodesic : 0.654378E-01 0.130876E-01 - ffm_dgemm : 0.857496E-02 0.171499E-02 - fmf_dgemm : 0.311651E-01 0.623302E-02 - m_diagonalize : 0.235295E-02 0.470591E-03 + FFTs : 0.100241E-01 0.200481E-02 + dot products : 0.138202E+00 0.276405E-01 + geodesic : 0.658460E-01 0.131692E-01 + ffm_dgemm : 0.886297E-02 0.177259E-02 + fmf_dgemm : 0.315330E-01 0.630660E-02 + m_diagonalize : 0.248814E-02 0.497627E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.952291E-02 0.190458E-02 - local pseudopotentials : 0.105691E-02 0.211382E-03 - non-local pseudopotentials : 0.230722E+00 0.461443E-01 - hartree potentials : 0.605822E-03 0.121164E-03 - ion-ion interaction : 0.649614E+00 0.129923E+00 - structure factors : 0.118930E-01 0.237861E-02 - phase factors : 0.600815E-04 0.120163E-04 - masking and packing : 0.254610E-01 0.509219E-02 - queue fft : 0.122838E+00 0.245676E-01 - queue fft (serial) : 0.648055E-01 0.129611E-01 - queue fft (message passing): 0.451701E-01 0.903401E-02 + exchange correlation : 0.952792E-02 0.190558E-02 + local pseudopotentials : 0.108480E-02 0.216961E-03 + non-local pseudopotentials : 0.241148E+00 0.482296E-01 + hartree potentials : 0.643253E-03 0.128651E-03 + ion-ion interaction : 0.653908E+00 0.130782E+00 + structure factors : 0.119748E-01 0.239496E-02 + phase factors : 0.629425E-04 0.125885E-04 + masking and packing : 0.251985E-01 0.503969E-02 + queue fft : 0.123715E+00 0.247430E-01 + queue fft (serial) : 0.650442E-01 0.130088E-01 + queue fft (message passing): 0.455184E-01 0.910368E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:36 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -204.22958576 -1.8D-08 0.00035 0.00015 0.00000 0.00001 1484.3 +@ 52 -204.22958576 -1.8D-08 0.00035 0.00015 0.00000 0.00001 1520.5 ok ok ok ok @@ -33553,7 +33560,7 @@ Time spent doing total step Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -204.22958576 -1.8D-08 0.00035 0.00015 0.00000 0.00001 1484.3 +@ 52 -204.22958576 -1.8D-08 0.00035 0.00015 0.00000 0.00001 1520.5 ok ok ok ok @@ -33804,7 +33811,7 @@ Time spent doing total step - Task times cpu: 1481.5s wall: 1484.3s + Task times cpu: 1517.5s wall: 1520.4s NWChem Input Module @@ -33871,4 +33878,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 1481.6s wall: 1484.3s + Total times cpu: 1517.5s wall: 1520.5s diff --git a/QA/tests/talc/talc2.out b/QA/tests/talc/talc2.out index e3c6f26bc7..1169048cb0 100644 --- a/QA/tests/talc/talc2.out +++ b/QA/tests/talc/talc2.out @@ -42,7 +42,6 @@ nwpw energy_cutoff: 21.0d0 wavefunction_cutoff: 21.0d0 ewald_ncut: 8 - mulliken lcao #old default end set nwpw:lcao_iterations 20 @@ -106,11 +105,11 @@ task pspw optimize Job information --------------- - hostname = cu1n72 + hostname = cu1n20 program = /scratch/nwchem - date = Fri Apr 1 08:50:47 2011 + date = Thu Apr 7 07:08:15 2011 - compiled = Fri_Apr_01_08:47:26_2011 + compiled = Thu_Apr_07_07:00:08_2011 source = /home/d3p852/nwchem-6.0 nwchem branch = Development input = talc2.nw @@ -118,7 +117,7 @@ task pspw optimize data base = /scratch/talc2/talc2.db status = startup nproc = 1 - time left = 43735s + time left = 17699s @@ -1122,42 +1121,50 @@ task pspw optimize * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:50:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:08:15 2011 <<< ================ input data ======================== - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for Si Generated formatted_filename: /scratch/talc2/Si.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for Mg Generated formatted_filename: /scratch/talc2/Mg.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for O Generated formatted_filename: /scratch/talc2/O.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for H Generated formatted_filename: /scratch/talc2/H.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc2/Si.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc2/Mg.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc2/O.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc2/H.aorb @@ -1250,7 +1257,7 @@ task pspw optimize ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:51:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:08:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed @@ -1278,7 +1285,7 @@ task pspw optimize 170 -0.1772174473E+03 -0.83998E-09 0.23129E-08 180 -0.1772174473E+03 -0.74952E-09 0.38296E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:09:33 2011 <<< == Summary Of Results == @@ -1453,44 +1460,44 @@ Translation force removed: ( -0.00001 -0.00001 0.00000) == Timing == cputime in seconds - prologue : 0.339974E+02 - main loop : 0.443432E+02 - epilogue : 0.250289E-01 - total : 0.783657E+02 - cputime/step: 0.976723E-01 ( 454 evalulations, 171 linesearches) + prologue : 0.340623E+02 + main loop : 0.468619E+02 + epilogue : 0.273111E-01 + total : 0.809514E+02 + cputime/step: 0.103220E+00 ( 454 evalulations, 171 linesearches) Time spent doing total step - FFTs : 0.180253E+01 0.397033E-02 - dot products : 0.835684E+01 0.184071E-01 - geodesic : 0.835428E+01 0.184015E-01 - ffm_dgemm : 0.182198E+01 0.401316E-02 - fmf_dgemm : 0.561789E+01 0.123742E-01 - m_diagonalize : 0.186514E+00 0.410824E-03 + FFTs : 0.185034E+01 0.407563E-02 + dot products : 0.901134E+01 0.198488E-01 + geodesic : 0.886190E+01 0.195196E-01 + ffm_dgemm : 0.181074E+01 0.398842E-02 + fmf_dgemm : 0.594686E+01 0.130988E-01 + m_diagonalize : 0.194361E+00 0.428108E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.909181E+00 0.200260E-02 - local pseudopotentials : 0.353599E-02 0.778852E-05 - non-local pseudopotentials : 0.955958E+01 0.210563E-01 - hartree potentials : 0.446169E-01 0.982752E-04 - ion-ion interaction : 0.648418E+01 0.142823E-01 - structure factors : 0.109363E+02 0.240889E-01 - phase factors : 0.808239E-04 0.178026E-06 - masking and packing : 0.101902E+02 0.224453E-01 - queue fft : 0.115790E+02 0.255043E-01 - queue fft (serial) : 0.609184E+01 0.134181E-01 - queue fft (message passing): 0.428132E+01 0.943021E-02 + exchange correlation : 0.909256E+00 0.200277E-02 + local pseudopotentials : 0.385284E-02 0.848644E-05 + non-local pseudopotentials : 0.105554E+02 0.232497E-01 + hartree potentials : 0.524824E-01 0.115600E-03 + ion-ion interaction : 0.652461E+01 0.143714E-01 + structure factors : 0.108831E+02 0.239715E-01 + phase factors : 0.820160E-04 0.180652E-06 + masking and packing : 0.103345E+02 0.227633E-01 + queue fft : 0.115697E+02 0.254839E-01 + queue fft (serial) : 0.592736E+01 0.130559E-01 + queue fft (message passing): 0.429588E+01 0.946230E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:06 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:09:36 2011 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -177.21744732 0.0D+00 51.27073 20.50566 0.00000 0.00000 78.4 +@ 0 -177.21744732 0.0D+00 51.27073 20.50566 0.00000 0.00000 81.0 Restricting large step in mode 24 eval= 1.6D+02 step= 3.9D-01 new= 3.0D-01 @@ -1511,7 +1518,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:06 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:09:36 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -1626,7 +1633,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:08 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:09:38 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1861656348E+03 -0.74800E-02 0.22187E+01 @@ -1639,7 +1646,7 @@ Time spent doing total step 70 -0.1861856080E+03 -0.13585E-08 0.52538E-08 80 -0.1861856080E+03 -0.78363E-09 0.43072E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:09:55 2011 <<< == Summary Of Results == @@ -1745,40 +1752,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.176282E+01 - main loop : 0.165362E+02 - epilogue : 0.242651E-01 - total : 0.183233E+02 - cputime/step: 0.955851E-01 ( 173 evalulations, 72 linesearches) + prologue : 0.176482E+01 + main loop : 0.166963E+02 + epilogue : 0.263200E-01 + total : 0.184874E+02 + cputime/step: 0.965104E-01 ( 173 evalulations, 72 linesearches) Time spent doing total step - FFTs : 0.131242E+00 0.758622E-03 - dot products : 0.306653E+01 0.177256E-01 - geodesic : 0.348152E+01 0.201244E-01 - ffm_dgemm : 0.623552E+00 0.360435E-02 - fmf_dgemm : 0.231875E+01 0.134032E-01 - m_diagonalize : 0.787616E-01 0.455269E-03 + FFTs : 0.139563E+00 0.806722E-03 + dot products : 0.297824E+01 0.172153E-01 + geodesic : 0.364047E+01 0.210432E-01 + ffm_dgemm : 0.617595E+00 0.356991E-02 + fmf_dgemm : 0.240990E+01 0.139301E-01 + m_diagonalize : 0.797601E-01 0.461041E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.331175E+00 0.191431E-02 - local pseudopotentials : 0.429869E-03 0.248479E-05 - non-local pseudopotentials : 0.367992E+01 0.212712E-01 - hartree potentials : 0.181761E-01 0.105064E-03 - ion-ion interaction : 0.233852E+01 0.135175E-01 - structure factors : 0.120707E+00 0.697727E-03 - phase factors : 0.560284E-04 0.323863E-06 - masking and packing : 0.506855E+00 0.292980E-02 - queue fft : 0.438683E+01 0.253574E-01 - queue fft (serial) : 0.230705E+01 0.133355E-01 - queue fft (message passing): 0.162352E+01 0.938453E-02 + exchange correlation : 0.329986E+00 0.190744E-02 + local pseudopotentials : 0.411987E-03 0.238143E-05 + non-local pseudopotentials : 0.342437E+01 0.197940E-01 + hartree potentials : 0.197296E-01 0.114044E-03 + ion-ion interaction : 0.234109E+01 0.135323E-01 + structure factors : 0.120186E+00 0.694719E-03 + phase factors : 0.648499E-04 0.374855E-06 + masking and packing : 0.458495E+00 0.265026E-02 + queue fft : 0.440427E+01 0.254582E-01 + queue fft (serial) : 0.225856E+01 0.130552E-01 + queue fft (message passing): 0.163315E+01 0.944019E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:09:55 2011 <<< Line search: step= 0.12 grad=-1.2D+02 hess= 3.4D+02 energy= -186.185608 mode=downhill new step= 0.17 predicted energy= -187.202644 @@ -1797,7 +1804,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:09:55 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -1910,7 +1917,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:09:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1886737139E+03 -0.22676E-02 0.50053E+00 @@ -1923,7 +1930,7 @@ Time spent doing total step 70 -0.1886799453E+03 -0.11573E-08 0.36968E-08 80 -0.1886799453E+03 -0.81324E-09 0.32101E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:13 2011 <<< == Summary Of Results == @@ -2029,40 +2036,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.175361E+01 - main loop : 0.163368E+02 - epilogue : 0.244689E-01 - total : 0.181148E+02 - cputime/step: 0.949812E-01 ( 172 evalulations, 72 linesearches) + prologue : 0.175286E+01 + main loop : 0.167568E+02 + epilogue : 0.268312E-01 + total : 0.185365E+02 + cputime/step: 0.974231E-01 ( 172 evalulations, 72 linesearches) Time spent doing total step - FFTs : 0.131733E+00 0.765892E-03 - dot products : 0.296619E+01 0.172453E-01 - geodesic : 0.338245E+01 0.196654E-01 - ffm_dgemm : 0.631320E+00 0.367047E-02 - fmf_dgemm : 0.235039E+01 0.136650E-01 - m_diagonalize : 0.805359E-01 0.468232E-03 + FFTs : 0.138600E+00 0.805815E-03 + dot products : 0.296011E+01 0.172100E-01 + geodesic : 0.356082E+01 0.207024E-01 + ffm_dgemm : 0.619244E+00 0.360026E-02 + fmf_dgemm : 0.246419E+01 0.143267E-01 + m_diagonalize : 0.802660E-01 0.466663E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329278E+00 0.191441E-02 - local pseudopotentials : 0.460148E-03 0.267528E-05 - non-local pseudopotentials : 0.361601E+01 0.210233E-01 - hartree potentials : 0.185204E-01 0.107676E-03 - ion-ion interaction : 0.233888E+01 0.135981E-01 - structure factors : 0.119332E+00 0.693793E-03 - phase factors : 0.548363E-04 0.318816E-06 - masking and packing : 0.511487E+00 0.297376E-02 - queue fft : 0.436711E+01 0.253902E-01 - queue fft (serial) : 0.230511E+01 0.134018E-01 - queue fft (message passing): 0.161681E+01 0.940003E-02 + exchange correlation : 0.328326E+00 0.190887E-02 + local pseudopotentials : 0.416040E-03 0.241884E-05 + non-local pseudopotentials : 0.353205E+01 0.205351E-01 + hartree potentials : 0.201726E-01 0.117283E-03 + ion-ion interaction : 0.234128E+01 0.136121E-01 + structure factors : 0.121966E+00 0.709104E-03 + phase factors : 0.550747E-04 0.320202E-06 + masking and packing : 0.458553E+00 0.266600E-02 + queue fft : 0.437851E+01 0.254564E-01 + queue fft (serial) : 0.225434E+01 0.131066E-01 + queue fft (message passing): 0.162877E+01 0.946962E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:42 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:13 2011 <<< -------- Step 1 @@ -2153,7 +2160,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:42 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:13 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -2241,12 +2248,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:42 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1886799453E+03 -0.13286E-09 0.55868E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:14 2011 <<< == Summary Of Results == @@ -2429,44 +2436,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.211941E+00 - main loop : 0.368964E+01 - epilogue : 0.245869E-01 - total : 0.392616E+01 - cputime/step: 0.922409E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.215304E+00 + main loop : 0.369943E+01 + epilogue : 0.270989E-01 + total : 0.394183E+01 + cputime/step: 0.924857E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.205140E-01 0.512850E-02 - dot products : 0.217664E+00 0.544161E-01 - geodesic : 0.506141E-01 0.126535E-01 - ffm_dgemm : 0.840998E-02 0.210249E-02 - fmf_dgemm : 0.252962E-01 0.632405E-02 - m_diagonalize : 0.219297E-02 0.548244E-03 + FFTs : 0.213625E-01 0.534064E-02 + dot products : 0.215905E+00 0.539763E-01 + geodesic : 0.537930E-01 0.134482E-01 + ffm_dgemm : 0.847220E-02 0.211805E-02 + fmf_dgemm : 0.275593E-01 0.688982E-02 + m_diagonalize : 0.236917E-02 0.592291E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.768590E-02 0.192147E-02 - local pseudopotentials : 0.322413E-02 0.806034E-03 - non-local pseudopotentials : 0.345461E+00 0.863653E-01 - hartree potentials : 0.481129E-03 0.120282E-03 - ion-ion interaction : 0.121974E+01 0.304935E+00 - structure factors : 0.208173E-01 0.520432E-02 - phase factors : 0.557899E-04 0.139475E-04 - masking and packing : 0.332029E-01 0.830072E-02 - queue fft : 0.101671E+00 0.254179E-01 - queue fft (serial) : 0.540850E-01 0.135213E-01 - queue fft (message passing): 0.372980E-01 0.932449E-02 + exchange correlation : 0.765491E-02 0.191373E-02 + local pseudopotentials : 0.329041E-02 0.822604E-03 + non-local pseudopotentials : 0.342556E+00 0.856389E-01 + hartree potentials : 0.570774E-03 0.142694E-03 + ion-ion interaction : 0.122408E+01 0.306021E+00 + structure factors : 0.209646E-01 0.524116E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.350761E-01 0.876904E-02 + queue fft : 0.100373E+00 0.250933E-01 + queue fft (serial) : 0.524859E-01 0.131215E-01 + queue fft (message passing): 0.367918E-01 0.919795E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:17 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -188.67994526 -1.1D+01 28.51679 9.67281 0.01627 0.04658 118.8 +@ 1 -188.67994526 -1.1D+01 28.51679 9.67281 0.01627 0.04658 122.0 Restricting overall step due to large component. alpha= 0.14 @@ -2485,7 +2492,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:17 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -2598,7 +2605,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:48 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:19 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1927607377E+03 -0.65032E-02 0.17793E+01 @@ -2616,7 +2623,7 @@ Time spent doing total step 110 -0.1927763106E+03 -0.10956E-08 0.33644E-08 120 -0.1927763106E+03 -0.57513E-09 0.60641E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:53:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:46 2011 <<< == Summary Of Results == @@ -2722,40 +2729,40 @@ mu = ( -0.0001, -0.0002, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.175636E+01 - main loop : 0.256662E+02 - epilogue : 0.247450E-01 - total : 0.274473E+02 - cputime/step: 0.947093E-01 ( 271 evalulations, 112 linesearches) + prologue : 0.175465E+01 + main loop : 0.267026E+02 + epilogue : 0.259252E-01 + total : 0.284832E+02 + cputime/step: 0.985337E-01 ( 271 evalulations, 112 linesearches) Time spent doing total step - FFTs : 0.203552E+00 0.751114E-03 - dot products : 0.487811E+01 0.180004E-01 - geodesic : 0.546774E+01 0.201762E-01 - ffm_dgemm : 0.101966E+01 0.376258E-02 - fmf_dgemm : 0.347635E+01 0.128279E-01 - m_diagonalize : 0.121724E+00 0.449167E-03 + FFTs : 0.212544E+00 0.784295E-03 + dot products : 0.527227E+01 0.194549E-01 + geodesic : 0.562923E+01 0.207721E-01 + ffm_dgemm : 0.100306E+01 0.370133E-02 + fmf_dgemm : 0.356127E+01 0.131412E-01 + m_diagonalize : 0.125293E+00 0.462335E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.519009E+00 0.191516E-02 - local pseudopotentials : 0.464916E-03 0.171556E-05 - non-local pseudopotentials : 0.566742E+01 0.209130E-01 - hartree potentials : 0.292742E-01 0.108023E-03 - ion-ion interaction : 0.350721E+01 0.129417E-01 - structure factors : 0.184052E+00 0.679157E-03 - phase factors : 0.481606E-04 0.177714E-06 - masking and packing : 0.762619E+00 0.281409E-02 - queue fft : 0.687990E+01 0.253871E-01 - queue fft (serial) : 0.359622E+01 0.132702E-01 - queue fft (message passing): 0.257873E+01 0.951560E-02 + exchange correlation : 0.516879E+00 0.190730E-02 + local pseudopotentials : 0.411987E-03 0.152025E-05 + non-local pseudopotentials : 0.623093E+01 0.229924E-01 + hartree potentials : 0.337703E-01 0.124614E-03 + ion-ion interaction : 0.351473E+01 0.129695E-01 + structure factors : 0.204884E+00 0.756028E-03 + phase factors : 0.579357E-04 0.213785E-06 + masking and packing : 0.699466E+00 0.258106E-02 + queue fft : 0.682236E+01 0.251748E-01 + queue fft (serial) : 0.352906E+01 0.130224E-01 + queue fft (message passing): 0.255309E+01 0.942099E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:53:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:46 2011 <<< Line search: step= 0.14 grad=-3.5D+01 hess= 4.2D+01 energy= -192.776311 mode=downhill new step= 0.42 predicted energy= -195.983693 @@ -2774,7 +2781,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:53:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -2889,7 +2896,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:53:15 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1962277492E+03 -0.30373E-01 0.60275E+01 @@ -2960,7 +2967,7 @@ Time spent doing total step 450 -0.1964447836E+03 -0.18826E-08 0.45315E-08 460 -0.1964447836E+03 -0.96053E-09 0.11153E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:08 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:12:41 2011 <<< == Summary Of Results == @@ -3066,40 +3073,40 @@ mu = ( -0.0003, -0.0001, -0.0004 ) au == Timing == cputime in seconds - prologue : 0.176207E+01 - main loop : 0.112659E+03 - epilogue : 0.271010E-01 - total : 0.114448E+03 - cputime/step: 0.905621E-01 ( 1244 evalulations, 453 linesearches) + prologue : 0.176014E+01 + main loop : 0.113325E+03 + epilogue : 0.288930E-01 + total : 0.115114E+03 + cputime/step: 0.910976E-01 ( 1244 evalulations, 453 linesearches) Time spent doing total step - FFTs : 0.922077E+00 0.741219E-03 - dot products : 0.226494E+02 0.182069E-01 - geodesic : 0.225745E+02 0.181467E-01 - ffm_dgemm : 0.510110E+01 0.410057E-02 - fmf_dgemm : 0.145020E+02 0.116575E-01 - m_diagonalize : 0.489546E+00 0.393526E-03 + FFTs : 0.992053E+00 0.797470E-03 + dot products : 0.220806E+02 0.177496E-01 + geodesic : 0.233833E+02 0.187968E-01 + ffm_dgemm : 0.501593E+01 0.403210E-02 + fmf_dgemm : 0.149736E+02 0.120367E-01 + m_diagonalize : 0.494828E+00 0.397772E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.238991E+01 0.192115E-02 - local pseudopotentials : 0.421047E-03 0.338462E-06 - non-local pseudopotentials : 0.256282E+02 0.206014E-01 - hartree potentials : 0.122244E+00 0.982672E-04 - ion-ion interaction : 0.135889E+02 0.109236E-01 - structure factors : 0.778832E+00 0.626071E-03 - phase factors : 0.579357E-04 0.465721E-07 - masking and packing : 0.342224E+01 0.275099E-02 - queue fft : 0.315189E+02 0.253368E-01 - queue fft (serial) : 0.165068E+02 0.132691E-01 - queue fft (message passing): 0.118101E+02 0.949362E-02 + exchange correlation : 0.237381E+01 0.190821E-02 + local pseudopotentials : 0.406981E-03 0.327155E-06 + non-local pseudopotentials : 0.242649E+02 0.195055E-01 + hartree potentials : 0.125638E+00 0.100995E-03 + ion-ion interaction : 0.134633E+02 0.108226E-01 + structure factors : 0.777131E+00 0.624703E-03 + phase factors : 0.548363E-04 0.440806E-07 + masking and packing : 0.321636E+01 0.258550E-02 + queue fft : 0.318069E+02 0.255682E-01 + queue fft (serial) : 0.161909E+02 0.130152E-01 + queue fft (message passing): 0.120832E+02 0.971320E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:12:41 2011 <<< -------- Step 2 @@ -3190,7 +3197,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:12:41 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -3278,12 +3285,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:08 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:12:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1964447836E+03 -0.59860E-09 0.12793E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:12:42 2011 <<< == Summary Of Results == @@ -3466,44 +3473,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.212777E+00 - main loop : 0.366695E+01 - epilogue : 0.248911E-01 - total : 0.390462E+01 - cputime/step: 0.916738E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.213797E+00 + main loop : 0.365669E+01 + epilogue : 0.271831E-01 + total : 0.389767E+01 + cputime/step: 0.914173E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.207422E-01 0.518554E-02 - dot products : 0.205797E+00 0.514493E-01 - geodesic : 0.283668E-01 0.709170E-02 - ffm_dgemm : 0.841594E-02 0.210398E-02 - fmf_dgemm : 0.257232E-01 0.643080E-02 - m_diagonalize : 0.219798E-02 0.549495E-03 + FFTs : 0.216866E-01 0.542164E-02 + dot products : 0.200513E+00 0.501283E-01 + geodesic : 0.284872E-01 0.712180E-02 + ffm_dgemm : 0.788713E-02 0.197178E-02 + fmf_dgemm : 0.257833E-01 0.644583E-02 + m_diagonalize : 0.225306E-02 0.563264E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.768685E-02 0.192171E-02 - local pseudopotentials : 0.320172E-02 0.800431E-03 - non-local pseudopotentials : 0.343502E+00 0.858755E-01 - hartree potentials : 0.433207E-03 0.108302E-03 - ion-ion interaction : 0.122071E+01 0.305178E+00 - structure factors : 0.208621E-01 0.521553E-02 - phase factors : 0.550747E-04 0.137687E-04 - masking and packing : 0.338070E-01 0.845176E-02 - queue fft : 0.103600E+00 0.258999E-01 - queue fft (serial) : 0.543199E-01 0.135800E-01 - queue fft (message passing): 0.395720E-01 0.989300E-02 + exchange correlation : 0.763512E-02 0.190878E-02 + local pseudopotentials : 0.332808E-02 0.832021E-03 + non-local pseudopotentials : 0.333269E+00 0.833173E-01 + hartree potentials : 0.462294E-03 0.115573E-03 + ion-ion interaction : 0.122492E+01 0.306231E+00 + structure factors : 0.206540E-01 0.516349E-02 + phase factors : 0.610352E-04 0.152588E-04 + masking and packing : 0.344644E-01 0.861609E-02 + queue fft : 0.101539E+00 0.253847E-01 + queue fft (serial) : 0.522070E-01 0.130517E-01 + queue fft (message passing): 0.381114E-01 0.952786E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:12:45 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -196.44478364 -7.8D+00 10.88630 3.74183 0.02649 0.09395 264.6 +@ 2 -196.44478364 -7.8D+00 10.88630 3.74183 0.02649 0.09395 269.5 Restricting overall step due to large component. alpha= 0.26 @@ -3522,7 +3529,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:12:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -3635,7 +3642,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:12:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1977998612E+03 -0.68411E-02 0.12568E+01 @@ -3650,7 +3657,7 @@ Time spent doing total step 90 -0.1978215697E+03 -0.10172E-08 0.44566E-08 100 -0.1978215697E+03 -0.61611E-09 0.48322E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:08 2011 <<< == Summary Of Results == @@ -3756,40 +3763,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.175491E+01 - main loop : 0.213132E+02 - epilogue : 0.270181E-01 - total : 0.230951E+02 - cputime/step: 0.973205E-01 ( 219 evalulations, 92 linesearches) + prologue : 0.177366E+01 + main loop : 0.215005E+02 + epilogue : 0.274808E-01 + total : 0.233016E+02 + cputime/step: 0.981757E-01 ( 219 evalulations, 92 linesearches) Time spent doing total step - FFTs : 0.165339E+00 0.754975E-03 - dot products : 0.410779E+01 0.187570E-01 - geodesic : 0.488771E+01 0.223183E-01 - ffm_dgemm : 0.782046E+00 0.357099E-02 - fmf_dgemm : 0.292287E+01 0.133464E-01 - m_diagonalize : 0.100299E+00 0.457986E-03 + FFTs : 0.177172E+00 0.809006E-03 + dot products : 0.397342E+01 0.181435E-01 + geodesic : 0.508548E+01 0.232214E-01 + ffm_dgemm : 0.770576E+00 0.351861E-02 + fmf_dgemm : 0.303814E+01 0.138728E-01 + m_diagonalize : 0.100911E+00 0.460783E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.418811E+00 0.191238E-02 - local pseudopotentials : 0.461102E-03 0.210549E-05 - non-local pseudopotentials : 0.459484E+01 0.209810E-01 - hartree potentials : 0.238287E-01 0.108807E-03 - ion-ion interaction : 0.292372E+01 0.133503E-01 - structure factors : 0.157574E+00 0.719517E-03 - phase factors : 0.519753E-04 0.237330E-06 - masking and packing : 0.609545E+00 0.278331E-02 - queue fft : 0.557398E+01 0.254520E-01 - queue fft (serial) : 0.291731E+01 0.133211E-01 - queue fft (message passing): 0.207644E+01 0.948145E-02 + exchange correlation : 0.417831E+00 0.190790E-02 + local pseudopotentials : 0.427008E-03 0.194981E-05 + non-local pseudopotentials : 0.427828E+01 0.195355E-01 + hartree potentials : 0.249848E-01 0.114086E-03 + ion-ion interaction : 0.292741E+01 0.133671E-01 + structure factors : 0.152240E+00 0.695159E-03 + phase factors : 0.588894E-04 0.268901E-06 + masking and packing : 0.580105E+00 0.264888E-02 + queue fft : 0.562336E+01 0.256775E-01 + queue fft (serial) : 0.286119E+01 0.130648E-01 + queue fft (message passing): 0.212525E+01 0.970435E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:08 2011 <<< Line search: step= 0.26 grad=-6.2D+00 hess= 3.2D+00 energy= -197.821570 mode=downhill new step= 0.96 predicted energy= -199.410593 @@ -3808,7 +3815,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:08 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -3923,7 +3930,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1998767468E+03 -0.64884E-01 0.66949E+01 @@ -3938,7 +3945,7 @@ Time spent doing total step 90 -0.2000405828E+03 -0.27086E-08 0.84818E-08 100 -0.2000405828E+03 -0.72860E-09 0.27719E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:31 2011 <<< == Summary Of Results == @@ -4044,40 +4051,40 @@ mu = ( -0.0001, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.176725E+01 - main loop : 0.219824E+02 - epilogue : 0.256100E-01 - total : 0.237753E+02 - cputime/step: 0.976998E-01 ( 225 evalulations, 95 linesearches) + prologue : 0.176058E+01 + main loop : 0.216004E+02 + epilogue : 0.279710E-01 + total : 0.233889E+02 + cputime/step: 0.960017E-01 ( 225 evalulations, 95 linesearches) Time spent doing total step - FFTs : 0.170297E+00 0.756877E-03 - dot products : 0.427609E+01 0.190048E-01 - geodesic : 0.504052E+01 0.224023E-01 - ffm_dgemm : 0.809695E+00 0.359865E-02 - fmf_dgemm : 0.302577E+01 0.134479E-01 - m_diagonalize : 0.105134E+00 0.467260E-03 + FFTs : 0.181872E+00 0.808320E-03 + dot products : 0.397941E+01 0.176863E-01 + geodesic : 0.519063E+01 0.230695E-01 + ffm_dgemm : 0.787493E+00 0.349997E-02 + fmf_dgemm : 0.309883E+01 0.137726E-01 + m_diagonalize : 0.105987E+00 0.471052E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.430033E+00 0.191126E-02 - local pseudopotentials : 0.440121E-03 0.195609E-05 - non-local pseudopotentials : 0.480747E+01 0.213665E-01 - hartree potentials : 0.255275E-01 0.113455E-03 - ion-ion interaction : 0.292912E+01 0.130183E-01 - structure factors : 0.158053E+00 0.702457E-03 - phase factors : 0.541210E-04 0.240538E-06 - masking and packing : 0.639116E+00 0.284052E-02 - queue fft : 0.575862E+01 0.255938E-01 - queue fft (serial) : 0.297148E+01 0.132066E-01 - queue fft (message passing): 0.220099E+01 0.978218E-02 + exchange correlation : 0.432628E+00 0.192279E-02 + local pseudopotentials : 0.410080E-03 0.182258E-05 + non-local pseudopotentials : 0.414560E+01 0.184249E-01 + hartree potentials : 0.244699E-01 0.108755E-03 + ion-ion interaction : 0.293939E+01 0.130640E-01 + structure factors : 0.148717E+00 0.660965E-03 + phase factors : 0.696182E-04 0.309414E-06 + masking and packing : 0.593793E+00 0.263908E-02 + queue fft : 0.579677E+01 0.257634E-01 + queue fft (serial) : 0.293727E+01 0.130545E-01 + queue fft (message passing): 0.221863E+01 0.986056E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:32 2011 <<< -------- Step 3 @@ -4168,7 +4175,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:32 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -4256,12 +4263,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2000405828E+03 -0.42712E-09 0.66852E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:56:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:32 2011 <<< == Summary Of Results == @@ -4444,44 +4451,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213366E+00 - main loop : 0.370007E+01 - epilogue : 0.259359E-01 - total : 0.393937E+01 - cputime/step: 0.925018E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.215756E+00 + main loop : 0.365565E+01 + epilogue : 0.271490E-01 + total : 0.389856E+01 + cputime/step: 0.913913E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.213280E-01 0.533199E-02 - dot products : 0.208122E+00 0.520306E-01 - geodesic : 0.288899E-01 0.722247E-02 - ffm_dgemm : 0.874686E-02 0.218672E-02 - fmf_dgemm : 0.257742E-01 0.644356E-02 - m_diagonalize : 0.227404E-02 0.568509E-03 + FFTs : 0.219584E-01 0.548959E-02 + dot products : 0.201615E+00 0.504037E-01 + geodesic : 0.287149E-01 0.717872E-02 + ffm_dgemm : 0.822186E-02 0.205547E-02 + fmf_dgemm : 0.258369E-01 0.645924E-02 + m_diagonalize : 0.231290E-02 0.578225E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.774908E-02 0.193727E-02 - local pseudopotentials : 0.317907E-02 0.794768E-03 - non-local pseudopotentials : 0.343988E+00 0.859970E-01 - hartree potentials : 0.474215E-03 0.118554E-03 - ion-ion interaction : 0.123459E+01 0.308647E+00 - structure factors : 0.210204E-01 0.525510E-02 - phase factors : 0.562668E-04 0.140667E-04 - masking and packing : 0.336323E-01 0.840807E-02 - queue fft : 0.103070E+00 0.257675E-01 - queue fft (serial) : 0.540404E-01 0.135101E-01 - queue fft (message passing): 0.387650E-01 0.969124E-02 + exchange correlation : 0.763083E-02 0.190771E-02 + local pseudopotentials : 0.346041E-02 0.865102E-03 + non-local pseudopotentials : 0.333471E+00 0.833676E-01 + hartree potentials : 0.481367E-03 0.120342E-03 + ion-ion interaction : 0.122438E+01 0.306095E+00 + structure factors : 0.207448E-01 0.518620E-02 + phase factors : 0.698566E-04 0.174642E-04 + masking and packing : 0.349267E-01 0.873166E-02 + queue fft : 0.101900E+00 0.254749E-01 + queue fft (serial) : 0.524044E-01 0.131011E-01 + queue fft (message passing): 0.384853E-01 0.962132E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:56:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:35 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -200.04058276 -3.6D+00 6.32892 2.39720 0.03278 0.12183 315.5 +@ 3 -200.04058276 -3.6D+00 6.32892 2.39720 0.03278 0.12183 320.1 Restricting overall step due to large component. alpha= 0.53 @@ -4500,7 +4507,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:56:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:36 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -4613,7 +4620,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:56:05 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:37 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2010977335E+03 -0.12628E-01 0.18284E+01 @@ -4642,7 +4649,7 @@ Time spent doing total step 210 -0.2012473033E+03 -0.28413E-08 0.11583E-07 220 -0.2012473033E+03 -0.70226E-09 0.79722E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:56:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:14:28 2011 <<< == Summary Of Results == @@ -4748,40 +4755,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.175916E+01 - main loop : 0.511200E+02 - epilogue : 0.254459E-01 - total : 0.529046E+02 - cputime/step: 0.977438E-01 ( 523 evalulations, 216 linesearches) + prologue : 0.175138E+01 + main loop : 0.504968E+02 + epilogue : 0.271020E-01 + total : 0.522753E+02 + cputime/step: 0.965522E-01 ( 523 evalulations, 216 linesearches) Time spent doing total step - FFTs : 0.392822E+00 0.751093E-03 - dot products : 0.102267E+02 0.195540E-01 - geodesic : 0.123958E+02 0.237013E-01 - ffm_dgemm : 0.191826E+01 0.366780E-02 - fmf_dgemm : 0.701175E+01 0.134068E-01 - m_diagonalize : 0.237256E+00 0.453645E-03 + FFTs : 0.420459E+00 0.803937E-03 + dot products : 0.969754E+01 0.185421E-01 + geodesic : 0.126473E+02 0.241822E-01 + ffm_dgemm : 0.184802E+01 0.353350E-02 + fmf_dgemm : 0.708368E+01 0.135443E-01 + m_diagonalize : 0.234894E+00 0.449128E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.100631E+01 0.192411E-02 - local pseudopotentials : 0.386000E-03 0.738049E-06 - non-local pseudopotentials : 0.109392E+02 0.209163E-01 - hartree potentials : 0.551283E-01 0.105408E-03 - ion-ion interaction : 0.648480E+01 0.123992E-01 - structure factors : 0.349098E+00 0.667491E-03 - phase factors : 0.538826E-04 0.103026E-06 - masking and packing : 0.147203E+01 0.281459E-02 - queue fft : 0.134307E+02 0.256800E-01 - queue fft (serial) : 0.707082E+01 0.135197E-01 - queue fft (message passing): 0.499749E+01 0.955543E-02 + exchange correlation : 0.995616E+00 0.190366E-02 + local pseudopotentials : 0.416040E-03 0.795488E-06 + non-local pseudopotentials : 0.978835E+01 0.187158E-01 + hartree potentials : 0.552773E-01 0.105693E-03 + ion-ion interaction : 0.643885E+01 0.123114E-01 + structure factors : 0.338600E+00 0.647418E-03 + phase factors : 0.510216E-04 0.975556E-07 + masking and packing : 0.136099E+01 0.260227E-02 + queue fft : 0.133600E+02 0.255450E-01 + queue fft (serial) : 0.679785E+01 0.129978E-01 + queue fft (message passing): 0.506311E+01 0.968090E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:56:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:14:28 2011 <<< Line search: step= 0.53 grad=-2.6D+00 hess= 4.9D-01 energy= -201.247303 mode=restrict new step= 2.10 predicted energy= -203.250120 @@ -4800,7 +4807,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:56:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:14:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -4915,7 +4922,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:56:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:14:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2002024499E+03 -0.97528E-01 0.12607E+02 @@ -4934,7 +4941,7 @@ Time spent doing total step 130 -0.2006060516E+03 -0.23196E-08 0.50210E-08 140 -0.2006060516E+03 -0.96257E-09 0.11208E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:57:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:14:59 2011 <<< == Summary Of Results == @@ -5040,40 +5047,40 @@ mu = ( 0.0001, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.176854E+01 - main loop : 0.307992E+02 - epilogue : 0.260680E-01 - total : 0.325939E+02 - cputime/step: 0.984002E-01 ( 313 evalulations, 133 linesearches) + prologue : 0.176105E+01 + main loop : 0.299632E+02 + epilogue : 0.277340E-01 + total : 0.317520E+02 + cputime/step: 0.957290E-01 ( 313 evalulations, 133 linesearches) Time spent doing total step - FFTs : 0.235759E+00 0.753224E-03 - dot products : 0.611897E+01 0.195494E-01 - geodesic : 0.763455E+01 0.243915E-01 - ffm_dgemm : 0.109902E+01 0.351125E-02 - fmf_dgemm : 0.420209E+01 0.134252E-01 - m_diagonalize : 0.145425E+00 0.464617E-03 + FFTs : 0.251496E+00 0.803502E-03 + dot products : 0.566109E+01 0.180865E-01 + geodesic : 0.783086E+01 0.250187E-01 + ffm_dgemm : 0.105912E+01 0.338378E-02 + fmf_dgemm : 0.427254E+01 0.136503E-01 + m_diagonalize : 0.145026E+00 0.463343E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.598330E+00 0.191160E-02 - local pseudopotentials : 0.429153E-03 0.137110E-05 - non-local pseudopotentials : 0.639450E+01 0.204297E-01 - hartree potentials : 0.341377E-01 0.109066E-03 - ion-ion interaction : 0.409361E+01 0.130786E-01 - structure factors : 0.215840E+00 0.689585E-03 - phase factors : 0.529289E-04 0.169102E-06 - masking and packing : 0.905267E+00 0.289223E-02 - queue fft : 0.803600E+01 0.256741E-01 - queue fft (serial) : 0.420601E+01 0.134377E-01 - queue fft (message passing): 0.301145E+01 0.962125E-02 + exchange correlation : 0.596930E+00 0.190712E-02 + local pseudopotentials : 0.409126E-03 0.130711E-05 + non-local pseudopotentials : 0.536722E+01 0.171477E-01 + hartree potentials : 0.315397E-01 0.100766E-03 + ion-ion interaction : 0.409705E+01 0.130896E-01 + structure factors : 0.199934E+00 0.638767E-03 + phase factors : 0.510216E-04 0.163008E-06 + masking and packing : 0.810697E+00 0.259009E-02 + queue fft : 0.799930E+01 0.255569E-01 + queue fft (serial) : 0.406315E+01 0.129813E-01 + queue fft (message passing): 0.304464E+01 0.972729E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:57:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:00 2011 <<< warning: line search expected E= -203.250120 found E= -200.606052 Backtracking to alpha= 0.53 -------- @@ -5165,7 +5172,7 @@ warning: line search expected E= -203.250120 found E= -200.606052 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:57:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:00 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -5280,7 +5287,7 @@ warning: line search expected E= -203.250120 found E= -200.606052 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:57:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:15:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2007895477E+03 -0.14194E+00 0.12767E+02 @@ -5296,7 +5303,7 @@ warning: line search expected E= -203.250120 found E= -200.606052 Backtracki 100 -0.2012473033E+03 -0.97540E-09 0.27720E-08 110 -0.2012473033E+03 -0.48143E-09 0.97536E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:57:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:15:25 2011 <<< == Summary Of Results == @@ -5479,44 +5486,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.176853E+01 - main loop : 0.269001E+02 - epilogue : 0.250189E-01 - total : 0.286936E+02 - cputime/step: 0.110700E+00 ( 243 evalulations, 101 linesearches) + prologue : 0.176710E+01 + main loop : 0.262706E+02 + epilogue : 0.272980E-01 + total : 0.280650E+02 + cputime/step: 0.108110E+00 ( 243 evalulations, 101 linesearches) Time spent doing total step - FFTs : 0.197295E+00 0.811914E-03 - dot products : 0.485648E+01 0.199855E-01 - geodesic : 0.563637E+01 0.231949E-01 - ffm_dgemm : 0.855268E+00 0.351962E-02 - fmf_dgemm : 0.323359E+01 0.133069E-01 - m_diagonalize : 0.112315E+00 0.462202E-03 + FFTs : 0.213311E+00 0.877825E-03 + dot products : 0.448816E+01 0.184698E-01 + geodesic : 0.574436E+01 0.236393E-01 + ffm_dgemm : 0.826319E+00 0.340049E-02 + fmf_dgemm : 0.327897E+01 0.134937E-01 + m_diagonalize : 0.111527E+00 0.458959E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.463543E+00 0.190759E-02 - local pseudopotentials : 0.343585E-02 0.141393E-04 - non-local pseudopotentials : 0.542180E+01 0.223119E-01 - hartree potentials : 0.263059E-01 0.108255E-03 - ion-ion interaction : 0.414684E+01 0.170652E-01 - structure factors : 0.181456E+00 0.746734E-03 - phase factors : 0.529289E-04 0.217815E-06 - masking and packing : 0.683554E+00 0.281298E-02 - queue fft : 0.618344E+01 0.254462E-01 - queue fft (serial) : 0.324914E+01 0.133709E-01 - queue fft (message passing): 0.229584E+01 0.944790E-02 + exchange correlation : 0.463611E+00 0.190786E-02 + local pseudopotentials : 0.369406E-02 0.152019E-04 + non-local pseudopotentials : 0.458924E+01 0.188858E-01 + hartree potentials : 0.248296E-01 0.102180E-03 + ion-ion interaction : 0.416131E+01 0.171247E-01 + structure factors : 0.170671E+00 0.702351E-03 + phase factors : 0.519753E-04 0.213890E-06 + masking and packing : 0.645838E+00 0.265777E-02 + queue fft : 0.621745E+01 0.255862E-01 + queue fft (serial) : 0.315909E+01 0.130004E-01 + queue fft (message passing): 0.235643E+01 0.969723E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:57:57 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:28 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -201.24730335 -1.2D+00 5.48720 1.91767 0.01233 0.03262 429.7 +@ 4 -201.24730335 -1.2D+00 5.48720 1.91767 0.01233 0.03262 432.3 Restricting large step in mode 1 eval= 2.3D+01 step= 3.0D-01 new= 3.0D-01 @@ -5536,7 +5543,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:57:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -5651,7 +5658,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:57:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:15:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2020122642E+03 -0.16218E-01 0.26037E+01 @@ -5664,7 +5671,7 @@ Time spent doing total step 70 -0.2020547255E+03 -0.35064E-08 0.84372E-08 80 -0.2020547255E+03 -0.75418E-09 0.19074E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:58:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:15:46 2011 <<< == Summary Of Results == @@ -5770,40 +5777,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.176940E+01 - main loop : 0.169288E+02 - epilogue : 0.286660E-01 - total : 0.187269E+02 - cputime/step: 0.956431E-01 ( 177 evalulations, 74 linesearches) + prologue : 0.175711E+01 + main loop : 0.164071E+02 + epilogue : 0.280750E-01 + total : 0.181923E+02 + cputime/step: 0.926953E-01 ( 177 evalulations, 74 linesearches) Time spent doing total step - FFTs : 0.133398E+00 0.753661E-03 - dot products : 0.324027E+01 0.183066E-01 - geodesic : 0.364825E+01 0.206116E-01 - ffm_dgemm : 0.646566E+00 0.365291E-02 - fmf_dgemm : 0.229564E+01 0.129697E-01 - m_diagonalize : 0.836551E-01 0.472628E-03 + FFTs : 0.144531E+00 0.816559E-03 + dot products : 0.293391E+01 0.165758E-01 + geodesic : 0.372280E+01 0.210328E-01 + ffm_dgemm : 0.621427E+00 0.351089E-02 + fmf_dgemm : 0.233711E+01 0.132040E-01 + m_diagonalize : 0.828514E-01 0.468087E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.338070E+00 0.191000E-02 - local pseudopotentials : 0.462055E-03 0.261048E-05 - non-local pseudopotentials : 0.368157E+01 0.207998E-01 - hartree potentials : 0.188251E-01 0.106356E-03 - ion-ion interaction : 0.233776E+01 0.132077E-01 - structure factors : 0.123793E+00 0.699395E-03 - phase factors : 0.522137E-04 0.294992E-06 - masking and packing : 0.508575E+00 0.287330E-02 - queue fft : 0.452630E+01 0.255723E-01 - queue fft (serial) : 0.235374E+01 0.132980E-01 - queue fft (message passing): 0.170931E+01 0.965712E-02 + exchange correlation : 0.337628E+00 0.190750E-02 + local pseudopotentials : 0.410080E-03 0.231684E-05 + non-local pseudopotentials : 0.303185E+01 0.171291E-01 + hartree potentials : 0.172586E-01 0.975065E-04 + ion-ion interaction : 0.234118E+01 0.132270E-01 + structure factors : 0.114743E+00 0.648263E-03 + phase factors : 0.500679E-04 0.282870E-06 + masking and packing : 0.460233E+00 0.260019E-02 + queue fft : 0.456250E+01 0.257768E-01 + queue fft (serial) : 0.229763E+01 0.129810E-01 + queue fft (message passing): 0.174661E+01 0.986783E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:58:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:46 2011 <<< Line search: step= 0.41 grad=-3.1D+00 hess= 2.8D+00 energy= -202.054725 mode=downhill new step= 0.56 predicted energy= -202.113356 @@ -5822,7 +5829,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:58:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -5935,7 +5942,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:58:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:15:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2020562830E+03 -0.17760E-02 0.34976E+00 @@ -5948,7 +5955,7 @@ Time spent doing total step 70 -0.2020610099E+03 -0.11795E-08 0.32677E-08 80 -0.2020610099E+03 -0.62826E-09 0.10162E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:58:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:16:03 2011 <<< == Summary Of Results == @@ -6054,40 +6061,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.175582E+01 - main loop : 0.160234E+02 - epilogue : 0.258141E-01 - total : 0.178051E+02 - cputime/step: 0.953776E-01 ( 168 evalulations, 71 linesearches) + prologue : 0.175167E+01 + main loop : 0.155185E+02 + epilogue : 0.273561E-01 + total : 0.172976E+02 + cputime/step: 0.923722E-01 ( 168 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.127353E+00 0.758055E-03 - dot products : 0.295972E+01 0.176174E-01 - geodesic : 0.334033E+01 0.198829E-01 - ffm_dgemm : 0.623458E+00 0.371106E-02 - fmf_dgemm : 0.223504E+01 0.133038E-01 - m_diagonalize : 0.794556E-01 0.472950E-03 + FFTs : 0.137273E+00 0.817099E-03 + dot products : 0.269875E+01 0.160640E-01 + geodesic : 0.336377E+01 0.200224E-01 + ffm_dgemm : 0.598623E+00 0.356323E-02 + fmf_dgemm : 0.223493E+01 0.133032E-01 + m_diagonalize : 0.790999E-01 0.470833E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.320910E+00 0.191018E-02 - local pseudopotentials : 0.417948E-03 0.248778E-05 - non-local pseudopotentials : 0.343849E+01 0.204672E-01 - hartree potentials : 0.181758E-01 0.108190E-03 - ion-ion interaction : 0.233796E+01 0.139164E-01 - structure factors : 0.119623E+00 0.712040E-03 - phase factors : 0.553131E-04 0.329245E-06 - masking and packing : 0.489841E+00 0.291572E-02 - queue fft : 0.431248E+01 0.256695E-01 - queue fft (serial) : 0.225085E+01 0.133979E-01 - queue fft (message passing): 0.162887E+01 0.969563E-02 + exchange correlation : 0.320508E+00 0.190779E-02 + local pseudopotentials : 0.432968E-03 0.257719E-05 + non-local pseudopotentials : 0.290533E+01 0.172936E-01 + hartree potentials : 0.163801E-01 0.975004E-04 + ion-ion interaction : 0.234172E+01 0.139388E-01 + structure factors : 0.112431E+00 0.669231E-03 + phase factors : 0.500679E-04 0.298023E-06 + masking and packing : 0.436840E+00 0.260024E-02 + queue fft : 0.430176E+01 0.256057E-01 + queue fft (serial) : 0.218082E+01 0.129811E-01 + queue fft (message passing): 0.164395E+01 0.978544E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:58:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:16:03 2011 <<< -------- Step 5 @@ -6178,7 +6185,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:58:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:16:03 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -6266,12 +6273,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:58:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2020610099E+03 -0.39420E-09 0.10420E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:58:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:16:04 2011 <<< == Summary Of Results == @@ -6454,44 +6461,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214280E+00 - main loop : 0.368220E+01 - epilogue : 0.259531E-01 - total : 0.392244E+01 - cputime/step: 0.920550E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.215018E+00 + main loop : 0.365386E+01 + epilogue : 0.276070E-01 + total : 0.389648E+01 + cputime/step: 0.913464E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.209832E-01 0.524580E-02 - dot products : 0.212090E+00 0.530226E-01 - geodesic : 0.278845E-01 0.697112E-02 - ffm_dgemm : 0.842094E-02 0.210524E-02 - fmf_dgemm : 0.248001E-01 0.620002E-02 - m_diagonalize : 0.238085E-02 0.595212E-03 + FFTs : 0.218685E-01 0.546712E-02 + dot products : 0.199562E+00 0.498905E-01 + geodesic : 0.277739E-01 0.694346E-02 + ffm_dgemm : 0.795007E-02 0.198752E-02 + fmf_dgemm : 0.249190E-01 0.622976E-02 + m_diagonalize : 0.233674E-02 0.584185E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.764966E-02 0.191242E-02 - local pseudopotentials : 0.315785E-02 0.789464E-03 - non-local pseudopotentials : 0.354207E+00 0.885517E-01 - hartree potentials : 0.525236E-03 0.131309E-03 - ion-ion interaction : 0.122129E+01 0.305321E+00 - structure factors : 0.214593E-01 0.536484E-02 - phase factors : 0.519753E-04 0.129938E-04 - masking and packing : 0.339577E-01 0.848943E-02 - queue fft : 0.101960E+00 0.254900E-01 - queue fft (serial) : 0.528715E-01 0.132179E-01 - queue fft (message passing): 0.385325E-01 0.963312E-02 + exchange correlation : 0.763416E-02 0.190854E-02 + local pseudopotentials : 0.343180E-02 0.857949E-03 + non-local pseudopotentials : 0.331445E+00 0.828614E-01 + hartree potentials : 0.460863E-03 0.115216E-03 + ion-ion interaction : 0.122422E+01 0.306055E+00 + structure factors : 0.208817E-01 0.522041E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.348575E-01 0.871438E-02 + queue fft : 0.102294E+00 0.255735E-01 + queue fft (serial) : 0.520515E-01 0.130129E-01 + queue fft (message passing): 0.388339E-01 0.970846E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:58:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:16:07 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -202.06100987 -8.1D-01 5.99349 1.64969 0.02115 0.05040 470.2 +@ 5 -202.06100987 -8.1D-01 5.99349 1.64969 0.02115 0.05040 471.7 Restricting overall step due to large component. alpha= 0.83 @@ -6510,7 +6517,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:58:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:16:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -6625,7 +6632,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:58:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2026462578E+03 -0.50932E-02 0.10906E+01 @@ -6638,7 +6645,7 @@ Time spent doing total step 70 -0.2026579967E+03 -0.13186E-08 0.20686E-08 80 -0.2026579967E+03 -0.60660E-09 0.60611E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:58:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:16:25 2011 <<< == Summary Of Results == @@ -6744,40 +6751,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.176525E+01 - main loop : 0.166317E+02 - epilogue : 0.259209E-01 - total : 0.184228E+02 - cputime/step: 0.955844E-01 ( 174 evalulations, 71 linesearches) + prologue : 0.175754E+01 + main loop : 0.164133E+02 + epilogue : 0.273621E-01 + total : 0.181982E+02 + cputime/step: 0.943295E-01 ( 174 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.131724E+00 0.757035E-03 - dot products : 0.311787E+01 0.179188E-01 - geodesic : 0.347206E+01 0.199544E-01 - ffm_dgemm : 0.624909E+00 0.359143E-02 - fmf_dgemm : 0.227619E+01 0.130815E-01 - m_diagonalize : 0.796514E-01 0.457766E-03 + FFTs : 0.141376E+00 0.812506E-03 + dot products : 0.293000E+01 0.168391E-01 + geodesic : 0.355255E+01 0.204169E-01 + ffm_dgemm : 0.607930E+00 0.349385E-02 + fmf_dgemm : 0.232528E+01 0.133637E-01 + m_diagonalize : 0.793641E-01 0.456115E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332213E+00 0.190927E-02 - local pseudopotentials : 0.393867E-03 0.226361E-05 - non-local pseudopotentials : 0.369289E+01 0.212235E-01 - hartree potentials : 0.187879E-01 0.107976E-03 - ion-ion interaction : 0.233786E+01 0.134360E-01 - structure factors : 0.123490E+00 0.709710E-03 - phase factors : 0.579357E-04 0.332964E-06 - masking and packing : 0.496361E+00 0.285265E-02 - queue fft : 0.444573E+01 0.255502E-01 - queue fft (serial) : 0.232294E+01 0.133502E-01 - queue fft (message passing): 0.166914E+01 0.959278E-02 + exchange correlation : 0.331611E+00 0.190581E-02 + local pseudopotentials : 0.416040E-03 0.239104E-05 + non-local pseudopotentials : 0.327489E+01 0.188212E-01 + hartree potentials : 0.183976E-01 0.105733E-03 + ion-ion interaction : 0.234117E+01 0.134550E-01 + structure factors : 0.118217E+00 0.679408E-03 + phase factors : 0.548363E-04 0.315151E-06 + masking and packing : 0.463097E+00 0.266148E-02 + queue fft : 0.447033E+01 0.256915E-01 + queue fft (serial) : 0.226535E+01 0.130192E-01 + queue fft (message passing): 0.170709E+01 0.981087E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:58:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:16:25 2011 <<< Line search: step= 0.83 grad=-9.4D-01 hess= 2.7D-01 energy= -202.657997 mode=downhill new step= 1.76 predicted energy= -202.890536 @@ -6796,7 +6803,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:58:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:16:25 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -6909,7 +6916,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:58:58 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2027353301E+03 -0.53829E-02 0.12912E+01 @@ -6922,7 +6929,7 @@ Time spent doing total step 70 -0.2027461728E+03 -0.75350E-09 0.33130E-08 80 -0.2027461728E+03 -0.81708E-09 0.97169E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:16:44 2011 <<< == Summary Of Results == @@ -7028,40 +7035,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.175531E+01 - main loop : 0.163370E+02 - epilogue : 0.257990E-01 - total : 0.181181E+02 - cputime/step: 0.949826E-01 ( 172 evalulations, 71 linesearches) + prologue : 0.175159E+01 + main loop : 0.167762E+02 + epilogue : 0.273099E-01 + total : 0.185551E+02 + cputime/step: 0.975362E-01 ( 172 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.129688E+00 0.753997E-03 - dot products : 0.306087E+01 0.177957E-01 - geodesic : 0.334841E+01 0.194675E-01 - ffm_dgemm : 0.627188E+00 0.364644E-02 - fmf_dgemm : 0.221545E+01 0.128805E-01 - m_diagonalize : 0.789542E-01 0.459036E-03 + FFTs : 0.140456E+00 0.816603E-03 + dot products : 0.303193E+01 0.176275E-01 + geodesic : 0.352583E+01 0.204990E-01 + ffm_dgemm : 0.618139E+00 0.359383E-02 + fmf_dgemm : 0.234799E+01 0.136511E-01 + m_diagonalize : 0.793211E-01 0.461169E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.328697E+00 0.191103E-02 - local pseudopotentials : 0.391006E-03 0.227329E-05 - non-local pseudopotentials : 0.361361E+01 0.210093E-01 - hartree potentials : 0.184760E-01 0.107419E-03 - ion-ion interaction : 0.234254E+01 0.136194E-01 - structure factors : 0.122161E+00 0.710241E-03 - phase factors : 0.510216E-04 0.296637E-06 - masking and packing : 0.490978E+00 0.285452E-02 - queue fft : 0.437731E+01 0.254495E-01 - queue fft (serial) : 0.229496E+01 0.133428E-01 - queue fft (message passing): 0.163782E+01 0.952218E-02 + exchange correlation : 0.328349E+00 0.190901E-02 + local pseudopotentials : 0.458002E-03 0.266280E-05 + non-local pseudopotentials : 0.355698E+01 0.206801E-01 + hartree potentials : 0.200071E-01 0.116321E-03 + ion-ion interaction : 0.234109E+01 0.136110E-01 + structure factors : 0.124681E+00 0.724891E-03 + phase factors : 0.560284E-04 0.325746E-06 + masking and packing : 0.465681E+00 0.270745E-02 + queue fft : 0.443058E+01 0.257592E-01 + queue fft (serial) : 0.223072E+01 0.129693E-01 + queue fft (message passing): 0.170507E+01 0.991322E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:16:44 2011 <<< -------- Step 6 @@ -7152,7 +7159,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:16:44 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -7240,12 +7247,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2027461728E+03 -0.35401E-09 0.90520E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:16:45 2011 <<< == Summary Of Results == @@ -7428,44 +7435,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.213101E+00 - main loop : 0.367756E+01 - epilogue : 0.255110E-01 - total : 0.391617E+01 - cputime/step: 0.919389E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.214495E+00 + main loop : 0.367808E+01 + epilogue : 0.289009E-01 + total : 0.392148E+01 + cputime/step: 0.919520E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.212405E-01 0.531012E-02 - dot products : 0.208648E+00 0.521621E-01 - geodesic : 0.283890E-01 0.709724E-02 - ffm_dgemm : 0.888085E-02 0.222021E-02 - fmf_dgemm : 0.256996E-01 0.642490E-02 - m_diagonalize : 0.230670E-02 0.576675E-03 + FFTs : 0.217555E-01 0.543886E-02 + dot products : 0.206537E+00 0.516341E-01 + geodesic : 0.296900E-01 0.742251E-02 + ffm_dgemm : 0.864863E-02 0.216216E-02 + fmf_dgemm : 0.269001E-01 0.672501E-02 + m_diagonalize : 0.235295E-02 0.588238E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.766015E-02 0.191504E-02 - local pseudopotentials : 0.378180E-02 0.945449E-03 - non-local pseudopotentials : 0.349199E+00 0.872997E-01 - hartree potentials : 0.437021E-03 0.109255E-03 - ion-ion interaction : 0.122071E+01 0.305177E+00 - structure factors : 0.214884E-01 0.537211E-02 - phase factors : 0.550747E-04 0.137687E-04 - masking and packing : 0.346355E-01 0.865889E-02 - queue fft : 0.105152E+00 0.262881E-01 - queue fft (serial) : 0.545220E-01 0.136305E-01 - queue fft (message passing): 0.401928E-01 0.100482E-01 + exchange correlation : 0.764680E-02 0.191170E-02 + local pseudopotentials : 0.347519E-02 0.868797E-03 + non-local pseudopotentials : 0.344932E+00 0.862330E-01 + hartree potentials : 0.543118E-03 0.135779E-03 + ion-ion interaction : 0.122491E+01 0.306228E+00 + structure factors : 0.213375E-01 0.533438E-02 + phase factors : 0.600815E-04 0.150204E-04 + masking and packing : 0.356019E-01 0.890046E-02 + queue fft : 0.100563E+00 0.251407E-01 + queue fft (serial) : 0.519731E-01 0.129933E-01 + queue fft (message passing): 0.377135E-01 0.942838E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:16:48 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -202.74617278 -6.9D-01 2.92877 1.09946 0.01704 0.06924 510.6 +@ 6 -202.74617278 -6.9D-01 2.92877 1.09946 0.01704 0.06924 512.4 **************************************************** @@ -7483,7 +7490,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:16:48 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -7598,7 +7605,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2030234932E+03 -0.22862E-02 0.45790E+00 @@ -7610,7 +7617,7 @@ Time spent doing total step 60 -0.2030293032E+03 -0.65937E-08 0.26384E-07 70 -0.2030293032E+03 -0.62004E-09 0.76929E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:05 2011 <<< == Summary Of Results == @@ -7716,40 +7723,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.176282E+01 - main loop : 0.156024E+02 - epilogue : 0.255039E-01 - total : 0.173907E+02 - cputime/step: 0.957201E-01 ( 163 evalulations, 69 linesearches) + prologue : 0.176276E+01 + main loop : 0.159807E+02 + epilogue : 0.274329E-01 + total : 0.177708E+02 + cputime/step: 0.980408E-01 ( 163 evalulations, 69 linesearches) Time spent doing total step - FFTs : 0.123288E+00 0.756366E-03 - dot products : 0.293386E+01 0.179992E-01 - geodesic : 0.330639E+01 0.202846E-01 - ffm_dgemm : 0.616170E+00 0.378019E-02 - fmf_dgemm : 0.224811E+01 0.137921E-01 - m_diagonalize : 0.774498E-01 0.475152E-03 + FFTs : 0.133103E+00 0.816582E-03 + dot products : 0.290959E+01 0.178502E-01 + geodesic : 0.349025E+01 0.214126E-01 + ffm_dgemm : 0.611183E+00 0.374959E-02 + fmf_dgemm : 0.237751E+01 0.145860E-01 + m_diagonalize : 0.778258E-01 0.477459E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311813E+00 0.191297E-02 - local pseudopotentials : 0.408888E-03 0.250851E-05 - non-local pseudopotentials : 0.350541E+01 0.215056E-01 - hartree potentials : 0.177214E-01 0.108720E-03 - ion-ion interaction : 0.204646E+01 0.125550E-01 - structure factors : 0.110586E+00 0.678444E-03 - phase factors : 0.588894E-04 0.361285E-06 - masking and packing : 0.488115E+00 0.299457E-02 - queue fft : 0.418330E+01 0.256644E-01 - queue fft (serial) : 0.220846E+01 0.135488E-01 - queue fft (message passing): 0.153864E+01 0.943949E-02 + exchange correlation : 0.310546E+00 0.190519E-02 + local pseudopotentials : 0.438929E-03 0.269281E-05 + non-local pseudopotentials : 0.341762E+01 0.209670E-01 + hartree potentials : 0.190065E-01 0.116604E-03 + ion-ion interaction : 0.204837E+01 0.125667E-01 + structure factors : 0.113797E+00 0.698144E-03 + phase factors : 0.579357E-04 0.355434E-06 + masking and packing : 0.441146E+00 0.270642E-02 + queue fft : 0.417126E+01 0.255905E-01 + queue fft (serial) : 0.212706E+01 0.130494E-01 + queue fft (message passing): 0.155777E+01 0.955685E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:05 2011 <<< Line search: step= 1.00 grad=-3.8D-01 hess= 1.0D-01 energy= -203.029303 mode=downhill new step= 1.90 predicted energy= -203.111732 @@ -7768,7 +7775,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:05 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -7945,7 +7952,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:08 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2030842609E+03 -0.18638E-02 0.37284E+00 @@ -7957,7 +7964,7 @@ Time spent doing total step 60 -0.2030891062E+03 -0.33566E-08 0.18656E-07 70 -0.2030891063E+03 -0.98677E-09 0.20368E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:53 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:23 2011 <<< == Summary Of Results == @@ -8063,40 +8070,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.208714E+01 - main loop : 0.154072E+02 - epilogue : 0.274322E-01 - total : 0.175218E+02 - cputime/step: 0.100701E+00 ( 153 evalulations, 64 linesearches) + prologue : 0.208124E+01 + main loop : 0.154777E+02 + epilogue : 0.299170E-01 + total : 0.175889E+02 + cputime/step: 0.101162E+00 ( 153 evalulations, 64 linesearches) Time spent doing total step - FFTs : 0.133908E+00 0.875213E-03 - dot products : 0.268429E+01 0.175444E-01 - geodesic : 0.292951E+01 0.191471E-01 - ffm_dgemm : 0.572046E+00 0.373886E-02 - fmf_dgemm : 0.199511E+01 0.130400E-01 - m_diagonalize : 0.718603E-01 0.469675E-03 + FFTs : 0.143679E+00 0.939078E-03 + dot products : 0.258080E+01 0.168679E-01 + geodesic : 0.304922E+01 0.199295E-01 + ffm_dgemm : 0.559333E+00 0.365577E-02 + fmf_dgemm : 0.207660E+01 0.135725E-01 + m_diagonalize : 0.726776E-01 0.475017E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350145E+00 0.228853E-02 - local pseudopotentials : 0.410795E-03 0.268494E-05 - non-local pseudopotentials : 0.317569E+01 0.207562E-01 - hartree potentials : 0.168960E-01 0.110431E-03 - ion-ion interaction : 0.204540E+01 0.133686E-01 - structure factors : 0.107541E+00 0.702883E-03 - phase factors : 0.541210E-04 0.353732E-06 - masking and packing : 0.482961E+00 0.315661E-02 - queue fft : 0.463803E+01 0.303139E-01 - queue fft (serial) : 0.249701E+01 0.163203E-01 - queue fft (message passing): 0.171662E+01 0.112197E-01 + exchange correlation : 0.350112E+00 0.228831E-02 + local pseudopotentials : 0.412226E-03 0.269429E-05 + non-local pseudopotentials : 0.298309E+01 0.194973E-01 + hartree potentials : 0.175750E-01 0.114869E-03 + ion-ion interaction : 0.204869E+01 0.133902E-01 + structure factors : 0.104981E+00 0.686150E-03 + phase factors : 0.519753E-04 0.339708E-06 + masking and packing : 0.448735E+00 0.293291E-02 + queue fft : 0.465722E+01 0.304393E-01 + queue fft (serial) : 0.250288E+01 0.163587E-01 + queue fft (message passing): 0.169222E+01 0.110603E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:53 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:23 2011 <<< -------- Step 7 @@ -8187,7 +8194,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:23 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -8275,12 +8282,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2030891063E+03 -0.44425E-09 0.11345E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:59:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:24 2011 <<< == Summary Of Results == @@ -8463,44 +8470,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.215062E+00 - main loop : 0.407119E+01 - epilogue : 0.276000E-01 - total : 0.431386E+01 - cputime/step: 0.101780E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.216567E+00 + main loop : 0.407470E+01 + epilogue : 0.297730E-01 + total : 0.432104E+01 + cputime/step: 0.101868E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.241187E-01 0.602967E-02 - dot products : 0.214141E+00 0.535352E-01 - geodesic : 0.285232E-01 0.713080E-02 - ffm_dgemm : 0.882578E-02 0.220644E-02 - fmf_dgemm : 0.253198E-01 0.632995E-02 - m_diagonalize : 0.232267E-02 0.580668E-03 + FFTs : 0.252392E-01 0.630981E-02 + dot products : 0.210189E+00 0.525473E-01 + geodesic : 0.314982E-01 0.787455E-02 + ffm_dgemm : 0.855112E-02 0.213778E-02 + fmf_dgemm : 0.282438E-01 0.706095E-02 + m_diagonalize : 0.248313E-02 0.620782E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.911498E-02 0.227875E-02 - local pseudopotentials : 0.331068E-02 0.827670E-03 - non-local pseudopotentials : 0.361771E+00 0.904427E-01 - hartree potentials : 0.517130E-03 0.129282E-03 - ion-ion interaction : 0.122128E+01 0.305320E+00 - structure factors : 0.215921E-01 0.539804E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.343273E-01 0.858182E-02 - queue fft : 0.119619E+00 0.299048E-01 - queue fft (serial) : 0.646579E-01 0.161645E-01 - queue fft (message passing): 0.441737E-01 0.110434E-01 + exchange correlation : 0.915003E-02 0.228751E-02 + local pseudopotentials : 0.338483E-02 0.846207E-03 + non-local pseudopotentials : 0.352817E+00 0.882043E-01 + hartree potentials : 0.551701E-03 0.137925E-03 + ion-ion interaction : 0.122465E+01 0.306162E+00 + structure factors : 0.214491E-01 0.536227E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.369186E-01 0.922966E-02 + queue fft : 0.123478E+00 0.308694E-01 + queue fft (serial) : 0.646894E-01 0.161723E-01 + queue fft (message passing): 0.462677E-01 0.115669E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:59:57 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:27 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -203.08910625 -3.4D-01 2.08906 0.79920 0.01350 0.04037 549.9 +@ 7 -203.08910625 -3.4D-01 2.08906 0.79920 0.01350 0.04037 552.1 **************************************************** @@ -8518,7 +8525,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:59:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:27 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -8631,7 +8638,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:59:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2032795219E+03 -0.20837E-02 0.35442E+00 @@ -8643,7 +8650,7 @@ Time spent doing total step 60 -0.2032846971E+03 -0.24861E-08 0.76447E-08 70 -0.2032846971E+03 -0.93434E-09 0.67219E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:45 2011 <<< == Summary Of Results == @@ -8749,40 +8756,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206474E+01 - main loop : 0.152954E+02 - epilogue : 0.282950E-01 - total : 0.173884E+02 - cputime/step: 0.101294E+00 ( 151 evalulations, 63 linesearches) + prologue : 0.205753E+01 + main loop : 0.158141E+02 + epilogue : 0.314610E-01 + total : 0.179031E+02 + cputime/step: 0.104729E+00 ( 151 evalulations, 63 linesearches) Time spent doing total step - FFTs : 0.132525E+00 0.877652E-03 - dot products : 0.264592E+01 0.175227E-01 - geodesic : 0.293810E+01 0.194576E-01 - ffm_dgemm : 0.572217E+00 0.378951E-02 - fmf_dgemm : 0.200697E+01 0.132912E-01 - m_diagonalize : 0.701687E-01 0.464694E-03 + FFTs : 0.142457E+00 0.943425E-03 + dot products : 0.266221E+01 0.176306E-01 + geodesic : 0.310426E+01 0.205580E-01 + ffm_dgemm : 0.563484E+00 0.373168E-02 + fmf_dgemm : 0.211758E+01 0.140237E-01 + m_diagonalize : 0.715342E-01 0.473736E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.345997E+00 0.229137E-02 - local pseudopotentials : 0.424147E-03 0.280892E-05 - non-local pseudopotentials : 0.313695E+01 0.207745E-01 - hartree potentials : 0.158722E-01 0.105114E-03 - ion-ion interaction : 0.204595E+01 0.135493E-01 - structure factors : 0.106385E+00 0.704535E-03 - phase factors : 0.607967E-04 0.402627E-06 - masking and packing : 0.487434E+00 0.322804E-02 - queue fft : 0.463214E+01 0.306764E-01 - queue fft (serial) : 0.249014E+01 0.164910E-01 - queue fft (message passing): 0.172283E+01 0.114095E-01 + exchange correlation : 0.345486E+00 0.228799E-02 + local pseudopotentials : 0.430107E-03 0.284839E-05 + non-local pseudopotentials : 0.314160E+01 0.208053E-01 + hartree potentials : 0.187871E-01 0.124418E-03 + ion-ion interaction : 0.204903E+01 0.135697E-01 + structure factors : 0.108181E+00 0.716432E-03 + phase factors : 0.569820E-04 0.377365E-06 + masking and packing : 0.440541E+00 0.291749E-02 + queue fft : 0.466768E+01 0.309118E-01 + queue fft (serial) : 0.245336E+01 0.162474E-01 + queue fft (message passing): 0.174361E+01 0.115471E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:45 2011 <<< Line search: step= 1.00 grad=-2.4D-01 hess= 4.1D-02 energy= -203.284697 mode=downhill new step= 2.87 predicted energy= -203.428633 @@ -8801,7 +8808,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -8916,7 +8923,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2033309476E+03 -0.69418E-02 0.12713E+01 @@ -8929,7 +8936,7 @@ Time spent doing total step 70 -0.2033503182E+03 -0.11020E-08 0.18086E-08 80 -0.2033503182E+03 -0.75741E-09 0.57277E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:05 2011 <<< == Summary Of Results == @@ -9035,40 +9042,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206947E+01 - main loop : 0.173814E+02 - epilogue : 0.278409E-01 - total : 0.194787E+02 - cputime/step: 0.102848E+00 ( 169 evalulations, 71 linesearches) + prologue : 0.207086E+01 + main loop : 0.175748E+02 + epilogue : 0.295188E-01 + total : 0.196752E+02 + cputime/step: 0.103993E+00 ( 169 evalulations, 71 linesearches) Time spent doing total step - FFTs : 0.147314E+00 0.871681E-03 - dot products : 0.308266E+01 0.182406E-01 - geodesic : 0.339497E+01 0.200886E-01 - ffm_dgemm : 0.630450E+00 0.373047E-02 - fmf_dgemm : 0.222607E+01 0.131720E-01 - m_diagonalize : 0.796719E-01 0.471431E-03 + FFTs : 0.158546E+00 0.938142E-03 + dot products : 0.298101E+01 0.176391E-01 + geodesic : 0.354262E+01 0.209623E-01 + ffm_dgemm : 0.624821E+00 0.369717E-02 + fmf_dgemm : 0.233124E+01 0.137943E-01 + m_diagonalize : 0.804830E-01 0.476231E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.387186E+00 0.229104E-02 - local pseudopotentials : 0.434875E-03 0.257323E-05 - non-local pseudopotentials : 0.361444E+01 0.213872E-01 - hartree potentials : 0.189052E-01 0.111865E-03 - ion-ion interaction : 0.233737E+01 0.138306E-01 - structure factors : 0.122719E+00 0.726148E-03 - phase factors : 0.550747E-04 0.325886E-06 - masking and packing : 0.537085E+00 0.317802E-02 - queue fft : 0.514360E+01 0.304355E-01 - queue fft (serial) : 0.279341E+01 0.165291E-01 - queue fft (message passing): 0.188311E+01 0.111427E-01 + exchange correlation : 0.386360E+00 0.228615E-02 + local pseudopotentials : 0.455141E-03 0.269314E-05 + non-local pseudopotentials : 0.339654E+01 0.200979E-01 + hartree potentials : 0.207975E-01 0.123062E-03 + ion-ion interaction : 0.234100E+01 0.138521E-01 + structure factors : 0.119751E+00 0.708587E-03 + phase factors : 0.529289E-04 0.313189E-06 + masking and packing : 0.491355E+00 0.290742E-02 + queue fft : 0.514113E+01 0.304209E-01 + queue fft (serial) : 0.274896E+01 0.162661E-01 + queue fft (message passing): 0.188018E+01 0.111253E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:05 2011 <<< -------- Step 8 @@ -9159,7 +9166,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:05 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -9247,12 +9254,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2033503182E+03 -0.12831E-09 0.75662E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:06 2011 <<< == Summary Of Results == @@ -9435,44 +9442,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214183E+00 - main loop : 0.407979E+01 - epilogue : 0.274951E-01 - total : 0.432147E+01 - cputime/step: 0.101995E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.216842E+00 + main loop : 0.409889E+01 + epilogue : 0.299041E-01 + total : 0.434564E+01 + cputime/step: 0.102472E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.240133E-01 0.600332E-02 - dot products : 0.220351E+00 0.550877E-01 - geodesic : 0.522237E-01 0.130559E-01 - ffm_dgemm : 0.869417E-02 0.217354E-02 - fmf_dgemm : 0.257475E-01 0.643688E-02 - m_diagonalize : 0.241423E-02 0.603557E-03 + FFTs : 0.250213E-01 0.625533E-02 + dot products : 0.226902E+00 0.567254E-01 + geodesic : 0.547643E-01 0.136911E-01 + ffm_dgemm : 0.844693E-02 0.211173E-02 + fmf_dgemm : 0.263445E-01 0.658613E-02 + m_diagonalize : 0.243187E-02 0.607967E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.918722E-02 0.229681E-02 - local pseudopotentials : 0.339270E-02 0.848174E-03 - non-local pseudopotentials : 0.349113E+00 0.872781E-01 - hartree potentials : 0.452995E-03 0.113249E-03 - ion-ion interaction : 0.122176E+01 0.305439E+00 - structure factors : 0.215940E-01 0.539851E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.354414E-01 0.886035E-02 - queue fft : 0.123438E+00 0.308595E-01 - queue fft (serial) : 0.667605E-01 0.166901E-01 - queue fft (message passing): 0.456460E-01 0.114115E-01 + exchange correlation : 0.914121E-02 0.228530E-02 + local pseudopotentials : 0.359607E-02 0.899017E-03 + non-local pseudopotentials : 0.359464E+00 0.898659E-01 + hartree potentials : 0.540972E-03 0.135243E-03 + ion-ion interaction : 0.122430E+01 0.306074E+00 + structure factors : 0.214982E-01 0.537455E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.366154E-01 0.915384E-02 + queue fft : 0.122744E+00 0.306859E-01 + queue fft (serial) : 0.647202E-01 0.161800E-01 + queue fft (message passing): 0.453985E-01 0.113496E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:09 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -203.35031824 -2.6D-01 2.03123 0.81303 0.01951 0.09652 591.1 +@ 8 -203.35031824 -2.6D-01 2.03123 0.81303 0.01951 0.09652 594.0 **************************************************** @@ -9490,7 +9497,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:09 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -9605,7 +9612,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035155098E+03 -0.12867E-02 0.28949E+00 @@ -9617,7 +9624,7 @@ Time spent doing total step 60 -0.2035183578E+03 -0.17476E-08 0.26819E-08 70 -0.2035183578E+03 -0.70783E-09 0.80141E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:27 2011 <<< == Summary Of Results == @@ -9723,40 +9730,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.207117E+01 - main loop : 0.156516E+02 - epilogue : 0.281889E-01 - total : 0.177509E+02 - cputime/step: 0.100978E+00 ( 155 evalulations, 63 linesearches) + prologue : 0.206701E+01 + main loop : 0.159185E+02 + epilogue : 0.295970E-01 + total : 0.180151E+02 + cputime/step: 0.102700E+00 ( 155 evalulations, 63 linesearches) Time spent doing total step - FFTs : 0.135985E+00 0.877325E-03 - dot products : 0.270625E+01 0.174597E-01 - geodesic : 0.291367E+01 0.187979E-01 - ffm_dgemm : 0.574398E+00 0.370579E-02 - fmf_dgemm : 0.205133E+01 0.132344E-01 - m_diagonalize : 0.715199E-01 0.461418E-03 + FFTs : 0.145367E+00 0.937853E-03 + dot products : 0.267509E+01 0.172587E-01 + geodesic : 0.301895E+01 0.194771E-01 + ffm_dgemm : 0.566877E+00 0.365727E-02 + fmf_dgemm : 0.212044E+01 0.136803E-01 + m_diagonalize : 0.714462E-01 0.460943E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354535E+00 0.228732E-02 - local pseudopotentials : 0.417948E-03 0.269644E-05 - non-local pseudopotentials : 0.331146E+01 0.213642E-01 - hartree potentials : 0.163925E-01 0.105758E-03 - ion-ion interaction : 0.205093E+01 0.132318E-01 - structure factors : 0.110387E+00 0.712175E-03 - phase factors : 0.581741E-04 0.375317E-06 - masking and packing : 0.492412E+00 0.317685E-02 - queue fft : 0.475160E+01 0.306555E-01 - queue fft (serial) : 0.257134E+01 0.165893E-01 - queue fft (message passing): 0.175091E+01 0.112962E-01 + exchange correlation : 0.354259E+00 0.228554E-02 + local pseudopotentials : 0.444174E-03 0.286564E-05 + non-local pseudopotentials : 0.324674E+01 0.209467E-01 + hartree potentials : 0.186505E-01 0.120326E-03 + ion-ion interaction : 0.204901E+01 0.132194E-01 + structure factors : 0.109523E+00 0.706597E-03 + phase factors : 0.598431E-04 0.386084E-06 + masking and packing : 0.453115E+00 0.292332E-02 + queue fft : 0.474979E+01 0.306438E-01 + queue fft (serial) : 0.252322E+01 0.162788E-01 + queue fft (message passing): 0.175696E+01 0.113352E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:27 2011 <<< Line search: step= 1.00 grad=-2.5D-01 hess= 8.4D-02 energy= -203.518358 mode=downhill new step= 1.50 predicted energy= -203.539463 @@ -9775,7 +9782,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:27 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -9888,7 +9895,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:58 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035605330E+03 -0.34316E-03 0.76216E-01 @@ -9898,7 +9905,7 @@ Time spent doing total step 50 -0.2035612952E+03 -0.50791E-08 0.19641E-07 60 -0.2035612952E+03 -0.93750E-09 0.99221E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:43 2011 <<< == Summary Of Results == @@ -10004,40 +10011,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206607E+01 - main loop : 0.137033E+02 - epilogue : 0.295610E-01 - total : 0.157989E+02 - cputime/step: 0.105410E+00 ( 130 evalulations, 57 linesearches) + prologue : 0.205837E+01 + main loop : 0.139974E+02 + epilogue : 0.296929E-01 + total : 0.160855E+02 + cputime/step: 0.107672E+00 ( 130 evalulations, 57 linesearches) Time spent doing total step - FFTs : 0.113650E+00 0.874228E-03 - dot products : 0.240145E+01 0.184727E-01 - geodesic : 0.286181E+01 0.220140E-01 - ffm_dgemm : 0.441157E+00 0.339352E-02 - fmf_dgemm : 0.184634E+01 0.142026E-01 - m_diagonalize : 0.647466E-01 0.498051E-03 + FFTs : 0.121651E+00 0.935776E-03 + dot products : 0.236528E+01 0.181945E-01 + geodesic : 0.299489E+01 0.230376E-01 + ffm_dgemm : 0.441755E+00 0.339811E-02 + fmf_dgemm : 0.193873E+01 0.149133E-01 + m_diagonalize : 0.658126E-01 0.506251E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297850E+00 0.229116E-02 - local pseudopotentials : 0.406027E-03 0.312328E-05 - non-local pseudopotentials : 0.286874E+01 0.220673E-01 - hartree potentials : 0.159755E-01 0.122888E-03 - ion-ion interaction : 0.175335E+01 0.134873E-01 - structure factors : 0.948160E-01 0.729354E-03 - phase factors : 0.538826E-04 0.414482E-06 - masking and packing : 0.410645E+00 0.315881E-02 - queue fft : 0.401115E+01 0.308550E-01 - queue fft (serial) : 0.214289E+01 0.164837E-01 - queue fft (message passing): 0.149864E+01 0.115280E-01 + exchange correlation : 0.297242E+00 0.228647E-02 + local pseudopotentials : 0.413895E-03 0.318381E-05 + non-local pseudopotentials : 0.277647E+01 0.213574E-01 + hartree potentials : 0.167012E-01 0.128471E-03 + ion-ion interaction : 0.175605E+01 0.135081E-01 + structure factors : 0.941851E-01 0.724501E-03 + phase factors : 0.631809E-04 0.486007E-06 + masking and packing : 0.383926E+00 0.295328E-02 + queue fft : 0.404617E+01 0.311244E-01 + queue fft (serial) : 0.211477E+01 0.162675E-01 + queue fft (message passing): 0.152153E+01 0.117041E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:43 2011 <<< -------- Step 9 @@ -10128,7 +10135,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:43 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -10216,12 +10223,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2035612952E+03 -0.52105E-09 0.71790E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:44 2011 <<< == Summary Of Results == @@ -10404,44 +10411,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214460E+00 - main loop : 0.406954E+01 - epilogue : 0.290520E-01 - total : 0.431305E+01 - cputime/step: 0.101738E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.216932E+00 + main loop : 0.407543E+01 + epilogue : 0.298150E-01 + total : 0.432218E+01 + cputime/step: 0.101886E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.255814E-01 0.639534E-02 - dot products : 0.209863E+00 0.524659E-01 - geodesic : 0.284777E-01 0.711942E-02 - ffm_dgemm : 0.875211E-02 0.218803E-02 - fmf_dgemm : 0.255618E-01 0.639045E-02 - m_diagonalize : 0.238109E-02 0.595272E-03 + FFTs : 0.250227E-01 0.625569E-02 + dot products : 0.213346E+00 0.533364E-01 + geodesic : 0.302179E-01 0.755447E-02 + ffm_dgemm : 0.867987E-02 0.216997E-02 + fmf_dgemm : 0.275757E-01 0.689393E-02 + m_diagonalize : 0.246096E-02 0.615239E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.916100E-02 0.229025E-02 - local pseudopotentials : 0.378394E-02 0.945985E-03 - non-local pseudopotentials : 0.354594E+00 0.886486E-01 - hartree potentials : 0.448704E-03 0.112176E-03 - ion-ion interaction : 0.122199E+01 0.305498E+00 - structure factors : 0.217800E-01 0.544500E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.354149E-01 0.885373E-02 - queue fft : 0.122228E+00 0.305569E-01 - queue fft (serial) : 0.652084E-01 0.163021E-01 - queue fft (message passing): 0.455756E-01 0.113939E-01 + exchange correlation : 0.914836E-02 0.228709E-02 + local pseudopotentials : 0.340724E-02 0.851810E-03 + non-local pseudopotentials : 0.357934E+00 0.894834E-01 + hartree potentials : 0.532150E-03 0.133038E-03 + ion-ion interaction : 0.122420E+01 0.306049E+00 + structure factors : 0.214777E-01 0.536942E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.363934E-01 0.909835E-02 + queue fft : 0.124362E+00 0.310904E-01 + queue fft (serial) : 0.651648E-01 0.162912E-01 + queue fft (message passing): 0.465612E-01 0.116403E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:48 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -203.56129524 -2.1D-01 1.95017 0.56932 0.00948 0.04176 629.0 +@ 9 -203.56129524 -2.1D-01 1.95017 0.56932 0.00948 0.04176 632.4 **************************************************** @@ -10459,7 +10466,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:48 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -10572,7 +10579,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2036781422E+03 -0.10822E-02 0.17944E+00 @@ -10583,7 +10590,7 @@ Time spent doing total step 50 -0.2036804344E+03 -0.39806E-08 0.11273E-07 60 -0.2036804344E+03 -0.70798E-09 0.26989E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:04 2011 <<< == Summary Of Results == @@ -10689,40 +10696,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206017E+01 - main loop : 0.136998E+02 - epilogue : 0.286238E-01 - total : 0.157885E+02 - cputime/step: 0.102237E+00 ( 134 evalulations, 55 linesearches) + prologue : 0.205755E+01 + main loop : 0.144705E+02 + epilogue : 0.296030E-01 + total : 0.165576E+02 + cputime/step: 0.107989E+00 ( 134 evalulations, 55 linesearches) Time spent doing total step - FFTs : 0.116496E+00 0.869372E-03 - dot products : 0.236483E+01 0.176480E-01 - geodesic : 0.251235E+01 0.187489E-01 - ffm_dgemm : 0.513251E+00 0.383023E-02 - fmf_dgemm : 0.183688E+01 0.137081E-01 - m_diagonalize : 0.649912E-01 0.485009E-03 + FFTs : 0.122763E+00 0.916143E-03 + dot products : 0.261059E+01 0.194820E-01 + geodesic : 0.261746E+01 0.195333E-01 + ffm_dgemm : 0.514842E+00 0.384210E-02 + fmf_dgemm : 0.191516E+01 0.142923E-01 + m_diagonalize : 0.635209E-01 0.474037E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.306655E+00 0.228847E-02 - local pseudopotentials : 0.396013E-03 0.295532E-05 - non-local pseudopotentials : 0.296188E+01 0.221036E-01 - hartree potentials : 0.151596E-01 0.113131E-03 - ion-ion interaction : 0.175329E+01 0.130842E-01 - structure factors : 0.953147E-01 0.711304E-03 - phase factors : 0.610352E-04 0.455486E-06 - masking and packing : 0.426935E+00 0.318608E-02 - queue fft : 0.410617E+01 0.306431E-01 - queue fft (serial) : 0.219646E+01 0.163915E-01 - queue fft (message passing): 0.154190E+01 0.115067E-01 + exchange correlation : 0.305860E+00 0.228254E-02 + local pseudopotentials : 0.396967E-03 0.296244E-05 + non-local pseudopotentials : 0.342008E+01 0.255230E-01 + hartree potentials : 0.179284E-01 0.133794E-03 + ion-ion interaction : 0.175557E+01 0.131012E-01 + structure factors : 0.104270E+00 0.778136E-03 + phase factors : 0.779629E-04 0.581813E-06 + masking and packing : 0.385428E+00 0.287633E-02 + queue fft : 0.412525E+01 0.307855E-01 + queue fft (serial) : 0.217749E+01 0.162499E-01 + queue fft (message passing): 0.155443E+01 0.116002E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:04 2011 <<< Line search: step= 1.00 grad=-1.1D-01 hess=-4.9D-03 energy= -203.680434 mode=negative new step= 2.00 predicted energy= -203.809330 @@ -10741,7 +10748,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -10854,7 +10861,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2037421884E+03 -0.10002E-02 0.17653E+00 @@ -10865,7 +10872,7 @@ Time spent doing total step 50 -0.2037443665E+03 -0.33308E-08 0.24179E-07 60 -0.2037443665E+03 -0.87670E-09 0.24645E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:20 2011 <<< == Summary Of Results == @@ -10971,40 +10978,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.207141E+01 - main loop : 0.133029E+02 - epilogue : 0.275271E-01 - total : 0.154018E+02 - cputime/step: 0.992753E-01 ( 134 evalulations, 54 linesearches) + prologue : 0.205767E+01 + main loop : 0.139710E+02 + epilogue : 0.346160E-01 + total : 0.160633E+02 + cputime/step: 0.104261E+00 ( 134 evalulations, 54 linesearches) Time spent doing total step - FFTs : 0.118504E+00 0.884355E-03 - dot products : 0.228915E+01 0.170832E-01 - geodesic : 0.244570E+01 0.182515E-01 - ffm_dgemm : 0.507338E+00 0.378611E-02 - fmf_dgemm : 0.173147E+01 0.129214E-01 - m_diagonalize : 0.598629E-01 0.446738E-03 + FFTs : 0.123408E+00 0.920958E-03 + dot products : 0.247700E+01 0.184850E-01 + geodesic : 0.253462E+01 0.189151E-01 + ffm_dgemm : 0.502174E+00 0.374757E-02 + fmf_dgemm : 0.178858E+01 0.133476E-01 + m_diagonalize : 0.615222E-01 0.459121E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307290E+00 0.229321E-02 - local pseudopotentials : 0.473976E-03 0.353714E-05 - non-local pseudopotentials : 0.274421E+01 0.204792E-01 - hartree potentials : 0.137808E-01 0.102842E-03 - ion-ion interaction : 0.175478E+01 0.130954E-01 - structure factors : 0.929184E-01 0.693421E-03 - phase factors : 0.531673E-04 0.396771E-06 - masking and packing : 0.441919E+00 0.329790E-02 - queue fft : 0.409638E+01 0.305700E-01 - queue fft (serial) : 0.221182E+01 0.165061E-01 - queue fft (message passing): 0.151080E+01 0.112746E-01 + exchange correlation : 0.306649E+00 0.228842E-02 + local pseudopotentials : 0.418901E-03 0.312613E-05 + non-local pseudopotentials : 0.307346E+01 0.229363E-01 + hartree potentials : 0.162725E-01 0.121437E-03 + ion-ion interaction : 0.175641E+01 0.131076E-01 + structure factors : 0.100052E+00 0.746656E-03 + phase factors : 0.650883E-04 0.485733E-06 + masking and packing : 0.390582E+00 0.291479E-02 + queue fft : 0.409484E+01 0.305585E-01 + queue fft (serial) : 0.217872E+01 0.162591E-01 + queue fft (message passing): 0.151460E+01 0.113030E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:20 2011 <<< -------- Step 10 @@ -11095,7 +11102,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:20 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -11183,12 +11190,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:48 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2037443665E+03 -0.31553E-09 0.43950E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:21 2011 <<< == Summary Of Results == @@ -11371,44 +11378,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214235E+00 - main loop : 0.406607E+01 - epilogue : 0.280581E-01 - total : 0.430837E+01 - cputime/step: 0.101652E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.217239E+00 + main loop : 0.404084E+01 + epilogue : 0.287809E-01 + total : 0.428686E+01 + cputime/step: 0.101021E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.255823E-01 0.639558E-02 - dot products : 0.214381E+00 0.535952E-01 - geodesic : 0.284340E-01 0.710851E-02 - ffm_dgemm : 0.868917E-02 0.217229E-02 - fmf_dgemm : 0.259459E-01 0.648648E-02 - m_diagonalize : 0.234914E-02 0.587285E-03 + FFTs : 0.251327E-01 0.628316E-02 + dot products : 0.203365E+00 0.508412E-01 + geodesic : 0.293450E-01 0.733626E-02 + ffm_dgemm : 0.824213E-02 0.206053E-02 + fmf_dgemm : 0.264497E-01 0.661242E-02 + m_diagonalize : 0.230813E-02 0.577033E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.914311E-02 0.228578E-02 - local pseudopotentials : 0.330901E-02 0.827253E-03 - non-local pseudopotentials : 0.360112E+00 0.900281E-01 - hartree potentials : 0.522137E-03 0.130534E-03 - ion-ion interaction : 0.122172E+01 0.305431E+00 - structure factors : 0.220194E-01 0.550485E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.348957E-01 0.872391E-02 - queue fft : 0.119336E+00 0.298340E-01 - queue fft (serial) : 0.643687E-01 0.160922E-01 - queue fft (message passing): 0.442133E-01 0.110533E-01 + exchange correlation : 0.914598E-02 0.228649E-02 + local pseudopotentials : 0.344014E-02 0.860035E-03 + non-local pseudopotentials : 0.335880E+00 0.839700E-01 + hartree potentials : 0.493288E-03 0.123322E-03 + ion-ion interaction : 0.122471E+01 0.306179E+00 + structure factors : 0.212278E-01 0.530696E-02 + phase factors : 0.638962E-04 0.159740E-04 + masking and packing : 0.362897E-01 0.907242E-02 + queue fft : 0.119087E+00 0.297716E-01 + queue fft (serial) : 0.651047E-01 0.162762E-01 + queue fft (message passing): 0.426016E-01 0.106504E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:25 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -203.74436652 -1.8D-01 2.06320 0.66081 0.01050 0.03401 664.5 +@ 10 -203.74436652 -1.8D-01 2.06320 0.66081 0.01050 0.03401 669.4 **************************************************** @@ -11426,7 +11433,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:25 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -11539,7 +11546,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:54 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2038670184E+03 -0.38114E-03 0.61081E-01 @@ -11549,7 +11556,7 @@ Time spent doing total step 50 -0.2038679212E+03 -0.61457E-08 0.55919E-07 60 -0.2038679212E+03 -0.81054E-09 0.49429E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:40 2011 <<< == Summary Of Results == @@ -11655,40 +11662,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206567E+01 - main loop : 0.134488E+02 - epilogue : 0.282221E-01 - total : 0.155427E+02 - cputime/step: 0.106737E+00 ( 126 evalulations, 56 linesearches) + prologue : 0.206065E+01 + main loop : 0.137343E+02 + epilogue : 0.299261E-01 + total : 0.158249E+02 + cputime/step: 0.109003E+00 ( 126 evalulations, 56 linesearches) Time spent doing total step - FFTs : 0.111886E+00 0.887982E-03 - dot products : 0.233168E+01 0.185054E-01 - geodesic : 0.280792E+01 0.222851E-01 - ffm_dgemm : 0.439610E+00 0.348897E-02 - fmf_dgemm : 0.187974E+01 0.149186E-01 - m_diagonalize : 0.640557E-01 0.508378E-03 + FFTs : 0.117410E+00 0.931829E-03 + dot products : 0.229593E+01 0.182217E-01 + geodesic : 0.293956E+01 0.233298E-01 + ffm_dgemm : 0.439868E+00 0.349102E-02 + fmf_dgemm : 0.196708E+01 0.156118E-01 + m_diagonalize : 0.653231E-01 0.518437E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.288695E+00 0.229123E-02 - local pseudopotentials : 0.436068E-03 0.346085E-05 - non-local pseudopotentials : 0.283684E+01 0.225146E-01 - hartree potentials : 0.151808E-01 0.120483E-03 - ion-ion interaction : 0.175613E+01 0.139375E-01 - structure factors : 0.941362E-01 0.747113E-03 - phase factors : 0.560284E-04 0.444670E-06 - masking and packing : 0.403714E+00 0.320408E-02 - queue fft : 0.388214E+01 0.308107E-01 - queue fft (serial) : 0.205782E+01 0.163319E-01 - queue fft (message passing): 0.146708E+01 0.116435E-01 + exchange correlation : 0.287723E+00 0.228351E-02 + local pseudopotentials : 0.419855E-03 0.333218E-05 + non-local pseudopotentials : 0.272421E+01 0.216207E-01 + hartree potentials : 0.169725E-01 0.134703E-03 + ion-ion interaction : 0.175656E+01 0.139410E-01 + structure factors : 0.940478E-01 0.746411E-03 + phase factors : 0.631809E-04 0.501436E-06 + masking and packing : 0.373408E+00 0.296356E-02 + queue fft : 0.392664E+01 0.311638E-01 + queue fft (serial) : 0.204335E+01 0.162171E-01 + queue fft (message passing): 0.148436E+01 0.117807E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:41 2011 <<< Line search: step= 1.00 grad=-1.2D-01 hess=-5.4D-03 energy= -203.867921 mode=negative new step= 2.00 predicted energy= -204.002190 @@ -11707,7 +11714,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:41 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -11820,7 +11827,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2039600594E+03 -0.37068E-03 0.61275E-01 @@ -11830,7 +11837,7 @@ Time spent doing total step 50 -0.2039609000E+03 -0.55222E-08 0.43658E-07 60 -0.2039609001E+03 -0.69970E-09 0.46623E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:23 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:56 2011 <<< == Summary Of Results == @@ -11936,40 +11943,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.205926E+01 - main loop : 0.132831E+02 - epilogue : 0.288591E-01 - total : 0.153712E+02 - cputime/step: 0.104591E+00 ( 127 evalulations, 56 linesearches) + prologue : 0.205918E+01 + main loop : 0.137366E+02 + epilogue : 0.296221E-01 + total : 0.158254E+02 + cputime/step: 0.108162E+00 ( 127 evalulations, 56 linesearches) Time spent doing total step - FFTs : 0.112585E+00 0.886493E-03 - dot products : 0.234458E+01 0.184613E-01 - geodesic : 0.275212E+01 0.216702E-01 - ffm_dgemm : 0.440125E+00 0.346555E-02 - fmf_dgemm : 0.178319E+01 0.140409E-01 - m_diagonalize : 0.640473E-01 0.504310E-03 + FFTs : 0.119187E+00 0.938479E-03 + dot products : 0.237097E+01 0.186691E-01 + geodesic : 0.288954E+01 0.227523E-01 + ffm_dgemm : 0.440639E+00 0.346960E-02 + fmf_dgemm : 0.188413E+01 0.148357E-01 + m_diagonalize : 0.653608E-01 0.514652E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.291123E+00 0.229230E-02 - local pseudopotentials : 0.406981E-03 0.320457E-05 - non-local pseudopotentials : 0.273245E+01 0.215154E-01 - hartree potentials : 0.148149E-01 0.116652E-03 - ion-ion interaction : 0.175435E+01 0.138138E-01 - structure factors : 0.946348E-01 0.745156E-03 - phase factors : 0.641346E-04 0.504997E-06 - masking and packing : 0.407913E+00 0.321192E-02 - queue fft : 0.387217E+01 0.304895E-01 - queue fft (serial) : 0.208546E+01 0.164209E-01 - queue fft (message passing): 0.143442E+01 0.112946E-01 + exchange correlation : 0.290888E+00 0.229046E-02 + local pseudopotentials : 0.452995E-03 0.356689E-05 + non-local pseudopotentials : 0.275561E+01 0.216977E-01 + hartree potentials : 0.165300E-01 0.130158E-03 + ion-ion interaction : 0.175622E+01 0.138285E-01 + structure factors : 0.955315E-01 0.752216E-03 + phase factors : 0.610352E-04 0.480592E-06 + masking and packing : 0.372532E+00 0.293332E-02 + queue fft : 0.389562E+01 0.306741E-01 + queue fft (serial) : 0.206913E+01 0.162923E-01 + queue fft (message passing): 0.143307E+01 0.112840E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:23 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:56 2011 <<< -------- Step 11 @@ -12060,7 +12067,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:56 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -12148,12 +12155,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:23 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2039609001E+03 -0.29593E-09 0.43020E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:57 2011 <<< == Summary Of Results == @@ -12336,44 +12343,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.215215E+00 - main loop : 0.405615E+01 - epilogue : 0.292571E-01 - total : 0.430063E+01 - cputime/step: 0.101404E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.218184E+00 + main loop : 0.406615E+01 + epilogue : 0.291810E-01 + total : 0.431351E+01 + cputime/step: 0.101654E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.255339E-01 0.638348E-02 - dot products : 0.208307E+00 0.520768E-01 - geodesic : 0.283990E-01 0.709975E-02 - ffm_dgemm : 0.868392E-02 0.217098E-02 - fmf_dgemm : 0.254381E-01 0.635952E-02 - m_diagonalize : 0.241804E-02 0.604510E-03 + FFTs : 0.248218E-01 0.620544E-02 + dot products : 0.211346E+00 0.528365E-01 + geodesic : 0.304017E-01 0.760043E-02 + ffm_dgemm : 0.898099E-02 0.224525E-02 + fmf_dgemm : 0.274644E-01 0.686610E-02 + m_diagonalize : 0.247788E-02 0.619471E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.919986E-02 0.229996E-02 - local pseudopotentials : 0.334430E-02 0.836074E-03 - non-local pseudopotentials : 0.347255E+00 0.868139E-01 - hartree potentials : 0.482082E-03 0.120521E-03 - ion-ion interaction : 0.122331E+01 0.305828E+00 - structure factors : 0.217612E-01 0.544029E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.363536E-01 0.908840E-02 - queue fft : 0.121794E+00 0.304484E-01 - queue fft (serial) : 0.658877E-01 0.164719E-01 - queue fft (message passing): 0.450885E-01 0.112721E-01 + exchange correlation : 0.923467E-02 0.230867E-02 + local pseudopotentials : 0.361013E-02 0.902534E-03 + non-local pseudopotentials : 0.350132E+00 0.875331E-01 + hartree potentials : 0.560045E-03 0.140011E-03 + ion-ion interaction : 0.122386E+01 0.305966E+00 + structure factors : 0.217836E-01 0.544590E-02 + phase factors : 0.731945E-04 0.182986E-04 + masking and packing : 0.369661E-01 0.924152E-02 + queue fft : 0.123035E+00 0.307587E-01 + queue fft (serial) : 0.655723E-01 0.163931E-01 + queue fft (message passing): 0.453477E-01 0.113369E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:01 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -203.96090006 -2.2D-01 1.86306 0.54332 0.00722 0.02004 699.7 +@ 11 -203.96090006 -2.2D-01 1.86306 0.54332 0.00722 0.02004 705.3 **************************************************** @@ -12391,7 +12398,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:01 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -12504,7 +12511,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2041347326E+03 -0.18488E-02 0.30116E+00 @@ -12516,7 +12523,7 @@ Time spent doing total step 60 -0.2041390690E+03 -0.14268E-08 0.25908E-08 70 -0.2041390690E+03 -0.88912E-09 0.51661E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:45 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:19 2011 <<< == Summary Of Results == @@ -12622,40 +12629,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206295E+01 - main loop : 0.155613E+02 - epilogue : 0.281909E-01 - total : 0.176524E+02 - cputime/step: 0.103742E+00 ( 150 evalulations, 62 linesearches) + prologue : 0.205628E+01 + main loop : 0.159847E+02 + epilogue : 0.293989E-01 + total : 0.180704E+02 + cputime/step: 0.106565E+00 ( 150 evalulations, 62 linesearches) Time spent doing total step - FFTs : 0.132452E+00 0.883015E-03 - dot products : 0.274277E+01 0.182851E-01 - geodesic : 0.295148E+01 0.196766E-01 - ffm_dgemm : 0.572178E+00 0.381452E-02 - fmf_dgemm : 0.204343E+01 0.136229E-01 - m_diagonalize : 0.707443E-01 0.471629E-03 + FFTs : 0.142141E+00 0.947609E-03 + dot products : 0.272712E+01 0.181808E-01 + geodesic : 0.308723E+01 0.205815E-01 + ffm_dgemm : 0.570562E+00 0.380375E-02 + fmf_dgemm : 0.214064E+01 0.142710E-01 + m_diagonalize : 0.713704E-01 0.475802E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343112E+00 0.228741E-02 - local pseudopotentials : 0.392914E-03 0.261943E-05 - non-local pseudopotentials : 0.332899E+01 0.221933E-01 - hartree potentials : 0.176120E-01 0.117413E-03 - ion-ion interaction : 0.204604E+01 0.136403E-01 - structure factors : 0.112575E+00 0.750499E-03 - phase factors : 0.541210E-04 0.360807E-06 - masking and packing : 0.456422E+00 0.304281E-02 - queue fft : 0.460566E+01 0.307044E-01 - queue fft (serial) : 0.245860E+01 0.163907E-01 - queue fft (message passing): 0.171786E+01 0.114524E-01 + exchange correlation : 0.342672E+00 0.228448E-02 + local pseudopotentials : 0.408888E-03 0.272592E-05 + non-local pseudopotentials : 0.331409E+01 0.220939E-01 + hartree potentials : 0.193224E-01 0.128816E-03 + ion-ion interaction : 0.204797E+01 0.136531E-01 + structure factors : 0.113737E+00 0.758246E-03 + phase factors : 0.553131E-04 0.368754E-06 + masking and packing : 0.442143E+00 0.294762E-02 + queue fft : 0.466220E+01 0.310813E-01 + queue fft (serial) : 0.243546E+01 0.162364E-01 + queue fft (message passing): 0.175566E+01 0.117044E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:19 2011 <<< Line search: step= 1.00 grad=-1.7D-01 hess=-5.5D-03 energy= -204.139069 mode=negative new step= 2.00 predicted energy= -204.328138 @@ -12674,7 +12681,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:45 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -12787,7 +12794,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:47 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042172129E+03 -0.16906E-02 0.29560E+00 @@ -12799,7 +12806,7 @@ Time spent doing total step 60 -0.2042219032E+03 -0.41597E-08 0.46782E-08 70 -0.2042219032E+03 -0.68908E-09 0.27392E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:38 2011 <<< == Summary Of Results == @@ -12905,40 +12912,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206835E+01 - main loop : 0.165115E+02 - epilogue : 0.292060E-01 - total : 0.186091E+02 - cputime/step: 0.104503E+00 ( 158 evalulations, 65 linesearches) + prologue : 0.205657E+01 + main loop : 0.169378E+02 + epilogue : 0.296028E-01 + total : 0.190240E+02 + cputime/step: 0.107201E+00 ( 158 evalulations, 65 linesearches) Time spent doing total step - FFTs : 0.139011E+00 0.879814E-03 - dot products : 0.296222E+01 0.187482E-01 - geodesic : 0.327819E+01 0.207481E-01 - ffm_dgemm : 0.600412E+00 0.380008E-02 - fmf_dgemm : 0.220640E+01 0.139645E-01 - m_diagonalize : 0.736625E-01 0.466218E-03 + FFTs : 0.148059E+00 0.937085E-03 + dot products : 0.294413E+01 0.186337E-01 + geodesic : 0.343312E+01 0.217286E-01 + ffm_dgemm : 0.594791E+00 0.376450E-02 + fmf_dgemm : 0.231522E+01 0.146533E-01 + m_diagonalize : 0.745623E-01 0.471913E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.361668E+00 0.228904E-02 - local pseudopotentials : 0.417948E-03 0.264524E-05 - non-local pseudopotentials : 0.357857E+01 0.226492E-01 - hartree potentials : 0.179322E-01 0.113495E-03 - ion-ion interaction : 0.204646E+01 0.129523E-01 - structure factors : 0.115043E+00 0.728123E-03 - phase factors : 0.519753E-04 0.328957E-06 - masking and packing : 0.509823E+00 0.322673E-02 - queue fft : 0.486812E+01 0.308109E-01 - queue fft (serial) : 0.259628E+01 0.164321E-01 - queue fft (message passing): 0.182576E+01 0.115554E-01 + exchange correlation : 0.360809E+00 0.228360E-02 + local pseudopotentials : 0.451803E-03 0.285951E-05 + non-local pseudopotentials : 0.352897E+01 0.223353E-01 + hartree potentials : 0.199525E-01 0.126282E-03 + ion-ion interaction : 0.204881E+01 0.129672E-01 + structure factors : 0.115776E+00 0.732761E-03 + phase factors : 0.941753E-04 0.596046E-06 + masking and packing : 0.461678E+00 0.292201E-02 + queue fft : 0.490370E+01 0.310360E-01 + queue fft (serial) : 0.256501E+01 0.162342E-01 + queue fft (message passing): 0.184188E+01 0.116575E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:38 2011 <<< -------- Step 12 @@ -13029,7 +13036,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:38 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -13117,12 +13124,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:38 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042219032E+03 -0.35548E-09 0.54301E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:39 2011 <<< == Summary Of Results == @@ -13305,44 +13312,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214976E+00 - main loop : 0.407866E+01 - epilogue : 0.286431E-01 - total : 0.432228E+01 - cputime/step: 0.101967E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.217368E+00 + main loop : 0.409161E+01 + epilogue : 0.294340E-01 + total : 0.433841E+01 + cputime/step: 0.102290E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.244720E-01 0.611800E-02 - dot products : 0.207515E+00 0.518788E-01 - geodesic : 0.301433E-01 0.753582E-02 - ffm_dgemm : 0.920606E-02 0.230151E-02 - fmf_dgemm : 0.274754E-01 0.686884E-02 - m_diagonalize : 0.238299E-02 0.595748E-03 + FFTs : 0.248802E-01 0.622004E-02 + dot products : 0.217866E+00 0.544666E-01 + geodesic : 0.341260E-01 0.853151E-02 + ffm_dgemm : 0.879955E-02 0.219989E-02 + fmf_dgemm : 0.306041E-01 0.765103E-02 + m_diagonalize : 0.236297E-02 0.590742E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.917196E-02 0.229299E-02 - local pseudopotentials : 0.370216E-02 0.925541E-03 - non-local pseudopotentials : 0.350598E+00 0.876496E-01 - hartree potentials : 0.459909E-03 0.114977E-03 - ion-ion interaction : 0.122152E+01 0.305381E+00 - structure factors : 0.223804E-01 0.559509E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.374191E-01 0.935477E-02 - queue fft : 0.124941E+00 0.312353E-01 - queue fft (serial) : 0.665984E-01 0.166496E-01 - queue fft (message passing): 0.469401E-01 0.117350E-01 + exchange correlation : 0.916386E-02 0.229096E-02 + local pseudopotentials : 0.351596E-02 0.878990E-03 + non-local pseudopotentials : 0.364702E+00 0.911756E-01 + hartree potentials : 0.561237E-03 0.140309E-03 + ion-ion interaction : 0.122432E+01 0.306080E+00 + structure factors : 0.218654E-01 0.546634E-02 + phase factors : 0.770092E-04 0.192523E-04 + masking and packing : 0.366089E-01 0.915223E-02 + queue fft : 0.125744E+00 0.314359E-01 + queue fft (serial) : 0.646648E-01 0.161662E-01 + queue fft (message passing): 0.482841E-01 0.120710E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:42 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -204.22190319 -2.6D-01 1.78914 0.58650 0.01398 0.03659 740.3 +@ 12 -204.22190319 -2.6D-01 1.78914 0.58650 0.01398 0.03659 746.8 **************************************************** @@ -13360,7 +13367,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:42 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -13473,7 +13480,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:10 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2043409393E+03 -0.17017E-02 0.22469E+00 @@ -13485,7 +13492,7 @@ Time spent doing total step 60 -0.2043494892E+03 -0.15206E-08 0.28729E-08 70 -0.2043494892E+03 -0.87744E-09 0.37419E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:00 2011 <<< == Summary Of Results == @@ -13591,40 +13598,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206733E+01 - main loop : 0.159736E+02 - epilogue : 0.277879E-01 - total : 0.180687E+02 - cputime/step: 0.106491E+00 ( 150 evalulations, 62 linesearches) + prologue : 0.205685E+01 + main loop : 0.162440E+02 + epilogue : 0.292861E-01 + total : 0.183302E+02 + cputime/step: 0.108294E+00 ( 150 evalulations, 62 linesearches) Time spent doing total step - FFTs : 0.131833E+00 0.878889E-03 - dot products : 0.286375E+01 0.190917E-01 - geodesic : 0.319681E+01 0.213121E-01 - ffm_dgemm : 0.575127E+00 0.383418E-02 - fmf_dgemm : 0.211937E+01 0.141292E-01 - m_diagonalize : 0.707333E-01 0.471555E-03 + FFTs : 0.140512E+00 0.936743E-03 + dot products : 0.281887E+01 0.187925E-01 + geodesic : 0.334556E+01 0.223037E-01 + ffm_dgemm : 0.575172E+00 0.383448E-02 + fmf_dgemm : 0.221949E+01 0.147966E-01 + m_diagonalize : 0.716755E-01 0.477837E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343009E+00 0.228673E-02 - local pseudopotentials : 0.409842E-03 0.273228E-05 - non-local pseudopotentials : 0.342764E+01 0.228510E-01 - hartree potentials : 0.168045E-01 0.112030E-03 - ion-ion interaction : 0.204484E+01 0.136323E-01 - structure factors : 0.111434E+00 0.742895E-03 - phase factors : 0.631809E-04 0.421206E-06 - masking and packing : 0.484583E+00 0.323055E-02 - queue fft : 0.464886E+01 0.309924E-01 - queue fft (serial) : 0.248182E+01 0.165455E-01 - queue fft (message passing): 0.175144E+01 0.116763E-01 + exchange correlation : 0.342588E+00 0.228392E-02 + local pseudopotentials : 0.422955E-03 0.281970E-05 + non-local pseudopotentials : 0.332085E+01 0.221390E-01 + hartree potentials : 0.193808E-01 0.129205E-03 + ion-ion interaction : 0.204863E+01 0.136575E-01 + structure factors : 0.111407E+00 0.742710E-03 + phase factors : 0.720024E-04 0.480016E-06 + masking and packing : 0.440346E+00 0.293564E-02 + queue fft : 0.464253E+01 0.309502E-01 + queue fft (serial) : 0.243967E+01 0.162645E-01 + queue fft (message passing): 0.175148E+01 0.116765E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:00 2011 <<< Line search: step= 1.00 grad=-1.5D-01 hess= 2.3D-02 energy= -204.349489 mode=downhill new step= 3.33 predicted energy= -204.472163 @@ -13643,7 +13650,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:00 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -13756,7 +13763,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2042982512E+03 -0.98133E-02 0.12267E+01 @@ -13769,7 +13776,7 @@ Time spent doing total step 70 -0.2043405661E+03 -0.31561E-08 0.87688E-08 80 -0.2043405661E+03 -0.81023E-09 0.93883E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:22 2011 <<< == Summary Of Results == @@ -13875,40 +13882,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206194E+01 - main loop : 0.185862E+02 - epilogue : 0.313642E-01 - total : 0.206795E+02 - cputime/step: 0.106207E+00 ( 175 evalulations, 73 linesearches) + prologue : 0.205718E+01 + main loop : 0.192641E+02 + epilogue : 0.298371E-01 + total : 0.213511E+02 + cputime/step: 0.110081E+00 ( 175 evalulations, 73 linesearches) Time spent doing total step - FFTs : 0.153144E+00 0.875108E-03 - dot products : 0.337106E+01 0.192632E-01 - geodesic : 0.383121E+01 0.218926E-01 - ffm_dgemm : 0.666008E+00 0.380576E-02 - fmf_dgemm : 0.246800E+01 0.141029E-01 - m_diagonalize : 0.819764E-01 0.468437E-03 + FFTs : 0.163223E+00 0.932703E-03 + dot products : 0.342173E+01 0.195528E-01 + geodesic : 0.403228E+01 0.230416E-01 + ffm_dgemm : 0.673620E+00 0.384926E-02 + fmf_dgemm : 0.260248E+01 0.148713E-01 + m_diagonalize : 0.834010E-01 0.476577E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.400633E+00 0.228933E-02 - local pseudopotentials : 0.406981E-03 0.232560E-05 - non-local pseudopotentials : 0.394977E+01 0.225701E-01 - hartree potentials : 0.202868E-01 0.115925E-03 - ion-ion interaction : 0.233810E+01 0.133606E-01 - structure factors : 0.129729E+00 0.741309E-03 - phase factors : 0.650883E-04 0.371933E-06 - masking and packing : 0.572095E+00 0.326912E-02 - queue fft : 0.539985E+01 0.308563E-01 - queue fft (serial) : 0.286170E+01 0.163525E-01 - queue fft (message passing): 0.205118E+01 0.117210E-01 + exchange correlation : 0.400002E+00 0.228573E-02 + local pseudopotentials : 0.484943E-03 0.277111E-05 + non-local pseudopotentials : 0.400308E+01 0.228748E-01 + hartree potentials : 0.226104E-01 0.129202E-03 + ion-ion interaction : 0.234070E+01 0.133754E-01 + structure factors : 0.131206E+00 0.749750E-03 + phase factors : 0.948906E-04 0.542232E-06 + masking and packing : 0.515793E+00 0.294739E-02 + queue fft : 0.546604E+01 0.312345E-01 + queue fft (serial) : 0.283804E+01 0.162173E-01 + queue fft (message passing): 0.208601E+01 0.119201E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:22 2011 <<< warning: line search expected E= -204.472163 found E= -204.340566 Backtracking to alpha= 1.00 -------- @@ -14000,7 +14007,7 @@ warning: line search expected E= -204.472163 found E= -204.340566 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:22 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -14115,7 +14122,7 @@ warning: line search expected E= -204.472163 found E= -204.340566 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:48 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:24 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2043076188E+03 -0.89187E-02 0.12288E+01 @@ -14127,7 +14134,7 @@ warning: line search expected E= -204.472163 found E= -204.340566 Backtracki 60 -0.2043494891E+03 -0.73815E-08 0.29885E-07 70 -0.2043494892E+03 -0.85259E-09 0.32958E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:41 2011 <<< == Summary Of Results == @@ -14310,44 +14317,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.208047E+01 - main loop : 0.199876E+02 - epilogue : 0.276971E-01 - total : 0.220958E+02 - cputime/step: 0.128126E+00 ( 156 evalulations, 66 linesearches) + prologue : 0.206369E+01 + main loop : 0.204173E+02 + epilogue : 0.312109E-01 + total : 0.225122E+02 + cputime/step: 0.130880E+00 ( 156 evalulations, 66 linesearches) Time spent doing total step - FFTs : 0.156007E+00 0.100004E-02 - dot products : 0.316950E+01 0.203173E-01 - geodesic : 0.344387E+01 0.220761E-01 - ffm_dgemm : 0.604633E+00 0.387585E-02 - fmf_dgemm : 0.225089E+01 0.144288E-01 - m_diagonalize : 0.744190E-01 0.477045E-03 + FFTs : 0.166153E+00 0.106509E-02 + dot products : 0.316670E+01 0.202994E-01 + geodesic : 0.360276E+01 0.230946E-01 + ffm_dgemm : 0.607179E+00 0.389217E-02 + fmf_dgemm : 0.234389E+01 0.150250E-01 + m_diagonalize : 0.758455E-01 0.486189E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.356705E+00 0.228657E-02 - local pseudopotentials : 0.399780E-02 0.256269E-04 - non-local pseudopotentials : 0.378586E+01 0.242684E-01 - hartree potentials : 0.184281E-01 0.118129E-03 - ion-ion interaction : 0.297511E+01 0.190712E-01 - structure factors : 0.124960E+00 0.801024E-03 - phase factors : 0.572205E-04 0.366798E-06 - masking and packing : 0.515174E+00 0.330240E-02 - queue fft : 0.482453E+01 0.309264E-01 - queue fft (serial) : 0.256887E+01 0.164671E-01 - queue fft (message passing): 0.182504E+01 0.116990E-01 + exchange correlation : 0.356840E+00 0.228744E-02 + local pseudopotentials : 0.338221E-02 0.216808E-04 + non-local pseudopotentials : 0.375207E+01 0.240517E-01 + hartree potentials : 0.198987E-01 0.127555E-03 + ion-ion interaction : 0.298658E+01 0.191448E-01 + structure factors : 0.126226E+00 0.809141E-03 + phase factors : 0.710487E-04 0.455441E-06 + masking and packing : 0.475353E+00 0.304714E-02 + queue fft : 0.485146E+01 0.310991E-01 + queue fft (serial) : 0.253768E+01 0.162672E-01 + queue fft (message passing): 0.183846E+01 0.117850E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:44 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -204.34948916 -1.3D-01 1.78755 0.46458 0.00600 0.01554 801.2 +@ 13 -204.34948916 -1.3D-01 1.78755 0.46458 0.00600 0.01554 809.0 **************************************************** @@ -14365,7 +14372,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:44 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -14478,7 +14485,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:46 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2044406669E+03 -0.86828E-03 0.11651E+00 @@ -14488,7 +14495,7 @@ Time spent doing total step 50 -0.2044440268E+03 -0.54329E-08 0.37998E-07 60 -0.2044440268E+03 -0.95353E-09 0.16788E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:00 2011 <<< == Summary Of Results == @@ -14594,40 +14601,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206918E+01 - main loop : 0.134392E+02 - epilogue : 0.289540E-01 - total : 0.155373E+02 - cputime/step: 0.110157E+00 ( 122 evalulations, 54 linesearches) + prologue : 0.205788E+01 + main loop : 0.136079E+02 + epilogue : 0.296450E-01 + total : 0.156954E+02 + cputime/step: 0.111540E+00 ( 122 evalulations, 54 linesearches) Time spent doing total step - FFTs : 0.107322E+00 0.879690E-03 - dot products : 0.243765E+01 0.199807E-01 - geodesic : 0.298584E+01 0.244741E-01 - ffm_dgemm : 0.429839E+00 0.352327E-02 - fmf_dgemm : 0.182947E+01 0.149957E-01 - m_diagonalize : 0.614944E-01 0.504052E-03 + FFTs : 0.115206E+00 0.944315E-03 + dot products : 0.237367E+01 0.194563E-01 + geodesic : 0.308304E+01 0.252708E-01 + ffm_dgemm : 0.428296E+00 0.351062E-02 + fmf_dgemm : 0.189060E+01 0.154967E-01 + m_diagonalize : 0.619123E-01 0.507478E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279146E+00 0.228808E-02 - local pseudopotentials : 0.453949E-03 0.372089E-05 - non-local pseudopotentials : 0.282234E+01 0.231340E-01 - hartree potentials : 0.147979E-01 0.121294E-03 - ion-ion interaction : 0.175447E+01 0.143809E-01 - structure factors : 0.952096E-01 0.780407E-03 - phase factors : 0.598431E-04 0.490517E-06 - masking and packing : 0.379764E+00 0.311282E-02 - queue fft : 0.375191E+01 0.307534E-01 - queue fft (serial) : 0.200267E+01 0.164154E-01 - queue fft (message passing): 0.140650E+01 0.115287E-01 + exchange correlation : 0.278347E+00 0.228153E-02 + local pseudopotentials : 0.439167E-03 0.359973E-05 + non-local pseudopotentials : 0.267027E+01 0.218875E-01 + hartree potentials : 0.154831E-01 0.126911E-03 + ion-ion interaction : 0.175567E+01 0.143907E-01 + structure factors : 0.936720E-01 0.767804E-03 + phase factors : 0.562668E-04 0.461203E-06 + masking and packing : 0.361130E+00 0.296009E-02 + queue fft : 0.379197E+01 0.310817E-01 + queue fft (serial) : 0.198315E+01 0.162553E-01 + queue fft (message passing): 0.142960E+01 0.117180E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:00 2011 <<< Line search: step= 1.00 grad=-8.4D-02 hess=-1.1D-02 energy= -204.444027 mode=negative new step= 2.00 predicted energy= -204.559610 @@ -14646,7 +14653,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:00 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -14759,7 +14766,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2045147300E+03 -0.78670E-03 0.11689E+00 @@ -14769,7 +14776,7 @@ Time spent doing total step 50 -0.2045172881E+03 -0.35855E-08 0.13988E-07 60 -0.2045172881E+03 -0.84255E-09 0.15287E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:16 2011 <<< == Summary Of Results == @@ -14875,40 +14882,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.207034E+01 - main loop : 0.132874E+02 - epilogue : 0.284750E-01 - total : 0.153862E+02 - cputime/step: 0.106299E+00 ( 125 evalulations, 55 linesearches) + prologue : 0.205598E+01 + main loop : 0.135935E+02 + epilogue : 0.294640E-01 + total : 0.156789E+02 + cputime/step: 0.108748E+00 ( 125 evalulations, 55 linesearches) Time spent doing total step - FFTs : 0.111261E+00 0.890089E-03 - dot products : 0.235162E+01 0.188129E-01 - geodesic : 0.283485E+01 0.226788E-01 - ffm_dgemm : 0.444582E+00 0.355665E-02 - fmf_dgemm : 0.180735E+01 0.144588E-01 - m_diagonalize : 0.637743E-01 0.510195E-03 + FFTs : 0.116016E+00 0.928129E-03 + dot products : 0.236599E+01 0.189280E-01 + geodesic : 0.295483E+01 0.236386E-01 + ffm_dgemm : 0.436960E+00 0.349568E-02 + fmf_dgemm : 0.188580E+01 0.150864E-01 + m_diagonalize : 0.641258E-01 0.513006E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.288786E+00 0.231029E-02 - local pseudopotentials : 0.551939E-03 0.441551E-05 - non-local pseudopotentials : 0.269522E+01 0.215617E-01 - hartree potentials : 0.146072E-01 0.116858E-03 - ion-ion interaction : 0.177154E+01 0.141723E-01 - structure factors : 0.931060E-01 0.744848E-03 - phase factors : 0.541210E-04 0.432968E-06 - masking and packing : 0.406553E+00 0.325243E-02 - queue fft : 0.384235E+01 0.307388E-01 - queue fft (serial) : 0.208328E+01 0.166663E-01 - queue fft (message passing): 0.141517E+01 0.113214E-01 + exchange correlation : 0.285773E+00 0.228618E-02 + local pseudopotentials : 0.431061E-03 0.344849E-05 + non-local pseudopotentials : 0.273975E+01 0.219180E-01 + hartree potentials : 0.166452E-01 0.133162E-03 + ion-ion interaction : 0.175564E+01 0.140451E-01 + structure factors : 0.954936E-01 0.763948E-03 + phase factors : 0.569820E-04 0.455856E-06 + masking and packing : 0.367042E+00 0.293633E-02 + queue fft : 0.380952E+01 0.304761E-01 + queue fft (serial) : 0.203254E+01 0.162603E-01 + queue fft (message passing): 0.140218E+01 0.112174E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:16 2011 <<< -------- Step 14 @@ -14999,7 +15006,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:16 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -15087,12 +15094,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:16 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2045172881E+03 -0.36797E-09 0.56296E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:40 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:17 2011 <<< == Summary Of Results == @@ -15275,44 +15282,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.218143E+00 - main loop : 0.411969E+01 - epilogue : 0.287499E-01 - total : 0.436658E+01 - cputime/step: 0.102992E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.217646E+00 + main loop : 0.407906E+01 + epilogue : 0.290091E-01 + total : 0.432571E+01 + cputime/step: 0.101976E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.262268E-01 0.655669E-02 - dot products : 0.220547E+00 0.551368E-01 - geodesic : 0.298197E-01 0.745493E-02 - ffm_dgemm : 0.888896E-02 0.222224E-02 - fmf_dgemm : 0.266399E-01 0.665998E-02 - m_diagonalize : 0.235176E-02 0.587940E-03 + FFTs : 0.250700E-01 0.626749E-02 + dot products : 0.216164E+00 0.540410E-01 + geodesic : 0.320773E-01 0.801933E-02 + ffm_dgemm : 0.862885E-02 0.215721E-02 + fmf_dgemm : 0.284543E-01 0.711358E-02 + m_diagonalize : 0.236416E-02 0.591040E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.923896E-02 0.230974E-02 - local pseudopotentials : 0.354671E-02 0.886679E-03 - non-local pseudopotentials : 0.372831E+00 0.932077E-01 - hartree potentials : 0.564814E-03 0.141203E-03 - ion-ion interaction : 0.123634E+01 0.309084E+00 - structure factors : 0.230420E-01 0.576049E-02 - phase factors : 0.534058E-04 0.133514E-04 - masking and packing : 0.356297E-01 0.890744E-02 - queue fft : 0.121778E+00 0.304446E-01 - queue fft (serial) : 0.654821E-01 0.163705E-01 - queue fft (message passing): 0.454729E-01 0.113682E-01 + exchange correlation : 0.916028E-02 0.229007E-02 + local pseudopotentials : 0.354218E-02 0.885546E-03 + non-local pseudopotentials : 0.359653E+00 0.899132E-01 + hartree potentials : 0.574112E-03 0.143528E-03 + ion-ion interaction : 0.122425E+01 0.306063E+00 + structure factors : 0.219419E-01 0.548548E-02 + phase factors : 0.739098E-04 0.184774E-04 + masking and packing : 0.362384E-01 0.905961E-02 + queue fft : 0.123691E+00 0.309227E-01 + queue fft (serial) : 0.647290E-01 0.161822E-01 + queue fft (message passing): 0.465188E-01 0.116297E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:20 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -204.51728807 -1.7D-01 1.76633 0.50324 0.00812 0.02044 836.5 +@ 14 -204.51728807 -1.7D-01 1.76633 0.50324 0.00812 0.02044 844.7 **************************************************** @@ -15330,7 +15337,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:44 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -15443,7 +15450,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2046368213E+03 -0.26730E-02 0.30164E+00 @@ -15454,7 +15461,7 @@ Time spent doing total step 50 -0.2046462823E+03 -0.56559E-08 0.11381E-07 60 -0.2046462823E+03 -0.51912E-09 0.29410E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:36 2011 <<< == Summary Of Results == @@ -15560,40 +15567,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.208429E+01 - main loop : 0.144746E+02 - epilogue : 0.278149E-01 - total : 0.165867E+02 - cputime/step: 0.105654E+00 ( 137 evalulations, 56 linesearches) + prologue : 0.205592E+01 + main loop : 0.143281E+02 + epilogue : 0.293109E-01 + total : 0.164133E+02 + cputime/step: 0.104585E+00 ( 137 evalulations, 56 linesearches) Time spent doing total step - FFTs : 0.122252E+00 0.892352E-03 - dot products : 0.262170E+01 0.191365E-01 - geodesic : 0.278718E+01 0.203444E-01 - ffm_dgemm : 0.539056E+00 0.393471E-02 - fmf_dgemm : 0.193825E+01 0.141478E-01 - m_diagonalize : 0.637689E-01 0.465466E-03 + FFTs : 0.128470E+00 0.937740E-03 + dot products : 0.242872E+01 0.177279E-01 + geodesic : 0.285271E+01 0.208227E-01 + ffm_dgemm : 0.532734E+00 0.388857E-02 + fmf_dgemm : 0.198087E+01 0.144589E-01 + m_diagonalize : 0.641689E-01 0.468386E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.315794E+00 0.230506E-02 - local pseudopotentials : 0.422955E-03 0.308726E-05 - non-local pseudopotentials : 0.322320E+01 0.235270E-01 - hartree potentials : 0.154169E-01 0.112532E-03 - ion-ion interaction : 0.177020E+01 0.129212E-01 - structure factors : 0.101771E+00 0.742853E-03 - phase factors : 0.550747E-04 0.402005E-06 - masking and packing : 0.423005E+00 0.308763E-02 - queue fft : 0.424265E+01 0.309683E-01 - queue fft (serial) : 0.227135E+01 0.165792E-01 - queue fft (message passing): 0.157579E+01 0.115021E-01 + exchange correlation : 0.313047E+00 0.228502E-02 + local pseudopotentials : 0.461102E-03 0.336570E-05 + non-local pseudopotentials : 0.280354E+01 0.204638E-01 + hartree potentials : 0.160584E-01 0.117215E-03 + ion-ion interaction : 0.175640E+01 0.128205E-01 + structure factors : 0.945590E-01 0.690211E-03 + phase factors : 0.839233E-04 0.612579E-06 + masking and packing : 0.404170E+00 0.295014E-02 + queue fft : 0.428410E+01 0.312708E-01 + queue fft (serial) : 0.223965E+01 0.163478E-01 + queue fft (message passing): 0.161044E+01 0.117550E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:00 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:36 2011 <<< Line search: step= 1.00 grad=-1.0D-01 hess=-2.6D-02 energy= -204.646282 mode=negative new step= 2.00 predicted energy= -204.826563 @@ -15612,7 +15619,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:36 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -15725,7 +15732,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2047249314E+03 -0.20316E-02 0.30840E+00 @@ -15736,7 +15743,7 @@ Time spent doing total step 50 -0.2047304396E+03 -0.12216E-08 0.35293E-08 60 -0.2047304396E+03 -0.68395E-09 0.61107E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:52 2011 <<< == Summary Of Results == @@ -15842,40 +15849,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.208935E+01 - main loop : 0.130922E+02 - epilogue : 0.315599E-01 - total : 0.152131E+02 - cputime/step: 0.103906E+00 ( 126 evalulations, 51 linesearches) + prologue : 0.205588E+01 + main loop : 0.134002E+02 + epilogue : 0.293779E-01 + total : 0.154855E+02 + cputime/step: 0.106351E+00 ( 126 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.111820E+00 0.887464E-03 - dot products : 0.232245E+01 0.184321E-01 - geodesic : 0.228087E+01 0.181021E-01 - ffm_dgemm : 0.496268E+00 0.393864E-02 - fmf_dgemm : 0.167633E+01 0.133042E-01 - m_diagonalize : 0.585115E-01 0.464377E-03 + FFTs : 0.118588E+00 0.941176E-03 + dot products : 0.227476E+01 0.180536E-01 + geodesic : 0.242800E+01 0.192698E-01 + ffm_dgemm : 0.493080E+00 0.391333E-02 + fmf_dgemm : 0.178737E+01 0.141855E-01 + m_diagonalize : 0.598035E-01 0.474631E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290357E+00 0.230442E-02 - local pseudopotentials : 0.452042E-03 0.358763E-05 - non-local pseudopotentials : 0.291951E+01 0.231707E-01 - hartree potentials : 0.142725E-01 0.113273E-03 - ion-ion interaction : 0.176807E+01 0.140323E-01 - structure factors : 0.979669E-01 0.777515E-03 - phase factors : 0.500679E-04 0.397364E-06 - masking and packing : 0.397474E+00 0.315456E-02 - queue fft : 0.385091E+01 0.305628E-01 - queue fft (serial) : 0.208083E+01 0.165145E-01 - queue fft (message passing): 0.141709E+01 0.112468E-01 + exchange correlation : 0.288144E+00 0.228686E-02 + local pseudopotentials : 0.425100E-03 0.337381E-05 + non-local pseudopotentials : 0.284574E+01 0.225852E-01 + hartree potentials : 0.162172E-01 0.128708E-03 + ion-ion interaction : 0.175565E+01 0.139337E-01 + structure factors : 0.963771E-01 0.764898E-03 + phase factors : 0.610352E-04 0.484406E-06 + masking and packing : 0.375692E+00 0.298168E-02 + queue fft : 0.389233E+01 0.308915E-01 + queue fft (serial) : 0.205877E+01 0.163395E-01 + queue fft (message passing): 0.144403E+01 0.114605E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:52 2011 <<< -------- Step 15 @@ -15966,7 +15973,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:52 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -16054,12 +16061,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:52 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2047304396E+03 -0.36975E-09 0.56488E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:53 2011 <<< == Summary Of Results == @@ -16242,44 +16249,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.215609E+00 - main loop : 0.407638E+01 - epilogue : 0.280170E-01 - total : 0.432001E+01 - cputime/step: 0.101910E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.216831E+00 + main loop : 0.406643E+01 + epilogue : 0.299649E-01 + total : 0.431323E+01 + cputime/step: 0.101661E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.247314E-01 0.618285E-02 - dot products : 0.211758E+00 0.529395E-01 - geodesic : 0.289876E-01 0.724691E-02 - ffm_dgemm : 0.921893E-02 0.230473E-02 - fmf_dgemm : 0.260663E-01 0.651658E-02 - m_diagonalize : 0.239897E-02 0.599742E-03 + FFTs : 0.248187E-01 0.620466E-02 + dot products : 0.212360E+00 0.530901E-01 + geodesic : 0.308187E-01 0.770468E-02 + ffm_dgemm : 0.908804E-02 0.227201E-02 + fmf_dgemm : 0.274582E-01 0.686455E-02 + m_diagonalize : 0.248384E-02 0.620961E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.917411E-02 0.229353E-02 - local pseudopotentials : 0.350142E-02 0.875354E-03 - non-local pseudopotentials : 0.351360E+00 0.878400E-01 - hartree potentials : 0.496626E-03 0.124156E-03 - ion-ion interaction : 0.123163E+01 0.307906E+00 - structure factors : 0.222352E-01 0.555879E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.361331E-01 0.903326E-02 - queue fft : 0.121541E+00 0.303852E-01 - queue fft (serial) : 0.661545E-01 0.165386E-01 - queue fft (message passing): 0.443275E-01 0.110819E-01 + exchange correlation : 0.915885E-02 0.228971E-02 + local pseudopotentials : 0.362229E-02 0.905573E-03 + non-local pseudopotentials : 0.350397E+00 0.875992E-01 + hartree potentials : 0.578880E-03 0.144720E-03 + ion-ion interaction : 0.122430E+01 0.306076E+00 + structure factors : 0.220270E-01 0.550675E-02 + phase factors : 0.753403E-04 0.188351E-04 + masking and packing : 0.364623E-01 0.911558E-02 + queue fft : 0.122538E+00 0.306345E-01 + queue fft (serial) : 0.651245E-01 0.162811E-01 + queue fft (message passing): 0.453837E-01 0.113459E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:20 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:56 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -204.73043959 -2.1D-01 1.73485 0.56142 0.01237 0.02743 872.6 +@ 15 -204.73043959 -2.1D-01 1.73485 0.56142 0.01237 0.02743 881.0 **************************************************** @@ -16297,7 +16304,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:20 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:56 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -16410,7 +16417,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:58 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2048240053E+03 -0.22773E-02 0.39846E+00 @@ -16421,7 +16428,7 @@ Time spent doing total step 50 -0.2048288335E+03 -0.93934E-09 0.10711E-08 60 -0.2048288335E+03 -0.61823E-09 0.45197E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:12 2011 <<< == Summary Of Results == @@ -16527,40 +16534,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.207799E+01 - main loop : 0.132604E+02 - epilogue : 0.278299E-01 - total : 0.153663E+02 - cputime/step: 0.105242E+00 ( 126 evalulations, 51 linesearches) + prologue : 0.205746E+01 + main loop : 0.135093E+02 + epilogue : 0.291860E-01 + total : 0.155960E+02 + cputime/step: 0.107217E+00 ( 126 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.112095E+00 0.889642E-03 - dot products : 0.230703E+01 0.183097E-01 - geodesic : 0.233253E+01 0.185121E-01 - ffm_dgemm : 0.500283E+00 0.397050E-02 - fmf_dgemm : 0.175417E+01 0.139220E-01 - m_diagonalize : 0.589404E-01 0.467781E-03 + FFTs : 0.119133E+00 0.945502E-03 + dot products : 0.226017E+01 0.179378E-01 + geodesic : 0.246021E+01 0.195255E-01 + ffm_dgemm : 0.496928E+00 0.394387E-02 + fmf_dgemm : 0.185377E+01 0.147125E-01 + m_diagonalize : 0.595014E-01 0.472233E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290697E+00 0.230712E-02 - local pseudopotentials : 0.444889E-03 0.353087E-05 - non-local pseudopotentials : 0.299141E+01 0.237413E-01 - hartree potentials : 0.143831E-01 0.114151E-03 - ion-ion interaction : 0.176929E+01 0.140420E-01 - structure factors : 0.964358E-01 0.765363E-03 - phase factors : 0.562668E-04 0.446562E-06 - masking and packing : 0.391654E+00 0.310836E-02 - queue fft : 0.389251E+01 0.308929E-01 - queue fft (serial) : 0.208900E+01 0.165794E-01 - queue fft (message passing): 0.144938E+01 0.115030E-01 + exchange correlation : 0.288056E+00 0.228616E-02 + local pseudopotentials : 0.511885E-03 0.406258E-05 + non-local pseudopotentials : 0.287862E+01 0.228462E-01 + hartree potentials : 0.169270E-01 0.134341E-03 + ion-ion interaction : 0.175576E+01 0.139346E-01 + structure factors : 0.941362E-01 0.747113E-03 + phase factors : 0.669956E-04 0.531711E-06 + masking and packing : 0.375045E+00 0.297655E-02 + queue fft : 0.391581E+01 0.310778E-01 + queue fft (serial) : 0.205063E+01 0.162749E-01 + queue fft (message passing): 0.148279E+01 0.117682E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:12 2011 <<< Line search: step= 1.00 grad=-1.4D-01 hess= 3.7D-02 energy= -204.828834 mode=downhill new step= 1.84 predicted energy= -204.854537 @@ -16579,7 +16586,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -16692,7 +16699,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2048225553E+03 -0.13665E-02 0.28904E+00 @@ -16703,7 +16710,7 @@ Time spent doing total step 50 -0.2048253592E+03 -0.92214E-09 0.17652E-08 60 -0.2048253592E+03 -0.83190E-09 0.41355E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:27 2011 <<< == Summary Of Results == @@ -16809,40 +16816,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.207930E+01 - main loop : 0.134697E+02 - epilogue : 0.283172E-01 - total : 0.155773E+02 - cputime/step: 0.106061E+00 ( 127 evalulations, 51 linesearches) + prologue : 0.205557E+01 + main loop : 0.135682E+02 + epilogue : 0.296149E-01 + total : 0.156534E+02 + cputime/step: 0.106836E+00 ( 127 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.112644E+00 0.886960E-03 - dot products : 0.238658E+01 0.187920E-01 - geodesic : 0.246731E+01 0.194276E-01 - ffm_dgemm : 0.503113E+00 0.396152E-02 - fmf_dgemm : 0.178212E+01 0.140325E-01 - m_diagonalize : 0.589514E-01 0.464184E-03 + FFTs : 0.120045E+00 0.945236E-03 + dot products : 0.230443E+01 0.181451E-01 + geodesic : 0.253704E+01 0.199767E-01 + ffm_dgemm : 0.496463E+00 0.390916E-02 + fmf_dgemm : 0.183108E+01 0.144180E-01 + m_diagonalize : 0.586090E-01 0.461488E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.292823E+00 0.230569E-02 - local pseudopotentials : 0.416994E-03 0.328342E-05 - non-local pseudopotentials : 0.301201E+01 0.237166E-01 - hartree potentials : 0.146573E-01 0.115411E-03 - ion-ion interaction : 0.177229E+01 0.139550E-01 - structure factors : 0.987382E-01 0.777466E-03 - phase factors : 0.598431E-04 0.471205E-06 - masking and packing : 0.396898E+00 0.312518E-02 - queue fft : 0.393416E+01 0.309777E-01 - queue fft (serial) : 0.211332E+01 0.166403E-01 - queue fft (message passing): 0.145912E+01 0.114892E-01 + exchange correlation : 0.290346E+00 0.228619E-02 + local pseudopotentials : 0.433207E-03 0.341108E-05 + non-local pseudopotentials : 0.284362E+01 0.223907E-01 + hartree potentials : 0.157421E-01 0.123953E-03 + ion-ion interaction : 0.175562E+01 0.138238E-01 + structure factors : 0.959995E-01 0.755901E-03 + phase factors : 0.660419E-04 0.520015E-06 + masking and packing : 0.379394E+00 0.298735E-02 + queue fft : 0.394441E+01 0.310583E-01 + queue fft (serial) : 0.206872E+01 0.162892E-01 + queue fft (message passing): 0.148087E+01 0.116604E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:51 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:28 2011 <<< warning: line search expected E= -204.854537 found E= -204.825359 Backtracking to alpha= 1.00 -------- @@ -16934,7 +16941,7 @@ warning: line search expected E= -204.854537 found E= -204.825359 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -17049,7 +17056,7 @@ warning: line search expected E= -204.854537 found E= -204.825359 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2048261033E+03 -0.13361E-02 0.29042E+00 @@ -17059,7 +17066,7 @@ warning: line search expected E= -204.854537 found E= -204.825359 Backtracki 40 -0.2048288335E+03 -0.61674E-08 0.12339E-07 50 -0.2048288335E+03 -0.81291E-09 0.43224E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:42 2011 <<< == Summary Of Results == @@ -17242,44 +17249,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.208826E+01 - main loop : 0.154781E+02 - epilogue : 0.280139E-01 - total : 0.175944E+02 - cputime/step: 0.132291E+00 ( 117 evalulations, 48 linesearches) + prologue : 0.206308E+01 + main loop : 0.157982E+02 + epilogue : 0.292411E-01 + total : 0.178906E+02 + cputime/step: 0.135028E+00 ( 117 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.122036E+00 0.104304E-02 - dot products : 0.228159E+01 0.195008E-01 - geodesic : 0.214286E+01 0.183151E-01 - ffm_dgemm : 0.474910E+00 0.405906E-02 - fmf_dgemm : 0.164302E+01 0.140429E-01 - m_diagonalize : 0.539706E-01 0.461287E-03 + FFTs : 0.129927E+00 0.111049E-02 + dot products : 0.227676E+01 0.194594E-01 + geodesic : 0.224474E+01 0.191858E-01 + ffm_dgemm : 0.475593E+00 0.406490E-02 + fmf_dgemm : 0.171976E+01 0.146988E-01 + m_diagonalize : 0.549228E-01 0.469426E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.269971E+00 0.230745E-02 - local pseudopotentials : 0.334764E-02 0.286123E-04 - non-local pseudopotentials : 0.298595E+01 0.255209E-01 - hartree potentials : 0.134647E-01 0.115083E-03 - ion-ion interaction : 0.241274E+01 0.206217E-01 - structure factors : 0.958524E-01 0.819251E-03 + exchange correlation : 0.267922E+00 0.228994E-02 + local pseudopotentials : 0.348926E-02 0.298227E-04 + non-local pseudopotentials : 0.296899E+01 0.253760E-01 + hartree potentials : 0.154066E-01 0.131680E-03 + ion-ion interaction : 0.239976E+01 0.205108E-01 + structure factors : 0.953352E-01 0.814831E-03 phase factors : 0.660419E-04 0.564461E-06 - masking and packing : 0.373168E+00 0.318947E-02 - queue fft : 0.360049E+01 0.307734E-01 - queue fft (serial) : 0.193357E+01 0.165263E-01 - queue fft (message passing): 0.134215E+01 0.114714E-01 + masking and packing : 0.362965E+00 0.310227E-02 + queue fft : 0.365031E+01 0.311992E-01 + queue fft (serial) : 0.190382E+01 0.162720E-01 + queue fft (message passing): 0.138515E+01 0.118389E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:45 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -204.82883354 -9.8D-02 1.72446 0.52808 0.00629 0.01918 921.2 +@ 16 -204.82883354 -9.8D-02 1.72446 0.52808 0.00629 0.01918 930.1 **************************************************** @@ -17297,7 +17304,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -17410,7 +17417,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2049195637E+03 -0.61175E-03 0.13059E+00 @@ -17420,7 +17427,7 @@ Time spent doing total step 50 -0.2049208971E+03 -0.12747E-08 0.43164E-08 60 -0.2049208971E+03 -0.71030E-09 0.54520E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:01 2011 <<< == Summary Of Results == @@ -17526,40 +17533,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.208411E+01 - main loop : 0.130780E+02 - epilogue : 0.280230E-01 - total : 0.151902E+02 - cputime/step: 0.109899E+00 ( 119 evalulations, 51 linesearches) + prologue : 0.205845E+01 + main loop : 0.132649E+02 + epilogue : 0.298731E-01 + total : 0.153532E+02 + cputime/step: 0.111470E+00 ( 119 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.105897E+00 0.889888E-03 - dot products : 0.231700E+01 0.194706E-01 - geodesic : 0.269644E+01 0.226592E-01 - ffm_dgemm : 0.416796E+00 0.350249E-02 - fmf_dgemm : 0.177302E+01 0.148993E-01 - m_diagonalize : 0.587108E-01 0.493368E-03 + FFTs : 0.112242E+00 0.943214E-03 + dot products : 0.226316E+01 0.190182E-01 + geodesic : 0.281880E+01 0.236874E-01 + ffm_dgemm : 0.415442E+00 0.349111E-02 + fmf_dgemm : 0.186812E+01 0.156985E-01 + m_diagonalize : 0.590243E-01 0.496003E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.274014E+00 0.230263E-02 - local pseudopotentials : 0.433207E-03 0.364039E-05 - non-local pseudopotentials : 0.284429E+01 0.239016E-01 - hartree potentials : 0.143478E-01 0.120570E-03 - ion-ion interaction : 0.176701E+01 0.148488E-01 - structure factors : 0.958123E-01 0.805146E-03 - phase factors : 0.598431E-04 0.502883E-06 - masking and packing : 0.386541E+00 0.324825E-02 - queue fft : 0.369767E+01 0.310729E-01 - queue fft (serial) : 0.198199E+01 0.166554E-01 - queue fft (message passing): 0.137658E+01 0.115679E-01 + exchange correlation : 0.272037E+00 0.228603E-02 + local pseudopotentials : 0.452995E-03 0.380668E-05 + non-local pseudopotentials : 0.271488E+01 0.228141E-01 + hartree potentials : 0.168421E-01 0.141530E-03 + ion-ion interaction : 0.175623E+01 0.147582E-01 + structure factors : 0.935814E-01 0.786399E-03 + phase factors : 0.691414E-04 0.581020E-06 + masking and packing : 0.355037E+00 0.298350E-02 + queue fft : 0.368738E+01 0.309864E-01 + queue fft (serial) : 0.193825E+01 0.162878E-01 + queue fft (message passing): 0.138010E+01 0.115974E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:01 2011 <<< Line search: step= 1.00 grad=-1.0D-01 hess= 1.1D-02 energy= -204.920897 mode=restrict new step= 4.00 predicted energy= -205.063402 @@ -17578,7 +17585,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:01 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -17691,7 +17698,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2048449910E+03 -0.57789E-02 0.11129E+01 @@ -17703,7 +17710,7 @@ Time spent doing total step 60 -0.2048603471E+03 -0.15968E-08 0.94612E-08 70 -0.2048603471E+03 -0.93927E-09 0.39713E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:19 2011 <<< == Summary Of Results == @@ -17809,40 +17816,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.208283E+01 - main loop : 0.159965E+02 - epilogue : 0.296710E-01 - total : 0.181090E+02 - cputime/step: 0.107359E+00 ( 149 evalulations, 62 linesearches) + prologue : 0.205567E+01 + main loop : 0.159732E+02 + epilogue : 0.295908E-01 + total : 0.180585E+02 + cputime/step: 0.107203E+00 ( 149 evalulations, 62 linesearches) Time spent doing total step - FFTs : 0.134101E+00 0.900005E-03 - dot products : 0.288821E+01 0.193840E-01 - geodesic : 0.312546E+01 0.209763E-01 - ffm_dgemm : 0.604594E+00 0.405768E-02 - fmf_dgemm : 0.217188E+01 0.145764E-01 - m_diagonalize : 0.705197E-01 0.473286E-03 + FFTs : 0.140133E+00 0.940488E-03 + dot products : 0.278142E+01 0.186672E-01 + geodesic : 0.321347E+01 0.215669E-01 + ffm_dgemm : 0.585968E+00 0.393267E-02 + fmf_dgemm : 0.221912E+01 0.148934E-01 + m_diagonalize : 0.703242E-01 0.471974E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344154E+00 0.230976E-02 - local pseudopotentials : 0.412941E-03 0.277142E-05 - non-local pseudopotentials : 0.343482E+01 0.230525E-01 - hartree potentials : 0.167150E-01 0.112182E-03 - ion-ion interaction : 0.206779E+01 0.138778E-01 - structure factors : 0.111419E+00 0.747778E-03 - phase factors : 0.572205E-04 0.384030E-06 - masking and packing : 0.483191E+00 0.324289E-02 - queue fft : 0.464231E+01 0.311564E-01 - queue fft (serial) : 0.248884E+01 0.167037E-01 - queue fft (message passing): 0.173580E+01 0.116497E-01 + exchange correlation : 0.340846E+00 0.228755E-02 + local pseudopotentials : 0.448227E-03 0.300823E-05 + non-local pseudopotentials : 0.318739E+01 0.213919E-01 + hartree potentials : 0.188282E-01 0.126363E-03 + ion-ion interaction : 0.204890E+01 0.137510E-01 + structure factors : 0.107725E+00 0.722986E-03 + phase factors : 0.619888E-04 0.416032E-06 + masking and packing : 0.436416E+00 0.292897E-02 + queue fft : 0.457386E+01 0.306971E-01 + queue fft (serial) : 0.242711E+01 0.162894E-01 + queue fft (message passing): 0.170390E+01 0.114356E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:42 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:19 2011 <<< warning: line search expected E= -205.063402 found E= -204.860347 Backtracking to alpha= 1.00 -------- @@ -17934,7 +17941,7 @@ warning: line search expected E= -205.063402 found E= -204.860347 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:42 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -18049,7 +18056,7 @@ warning: line search expected E= -205.063402 found E= -204.860347 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:44 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2049073937E+03 -0.58370E-02 0.11242E+01 @@ -18060,7 +18067,7 @@ warning: line search expected E= -205.063402 found E= -204.860347 Backtracki 50 -0.2049208971E+03 -0.83936E-08 0.30583E-07 60 -0.2049208971E+03 -0.71228E-09 0.38567E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:36 2011 <<< == Summary Of Results == @@ -18243,44 +18250,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.208661E+01 - main loop : 0.177128E+02 - epilogue : 0.281570E-01 - total : 0.198275E+02 - cputime/step: 0.130241E+00 ( 136 evalulations, 56 linesearches) + prologue : 0.207069E+01 + main loop : 0.181918E+02 + epilogue : 0.295339E-01 + total : 0.202920E+02 + cputime/step: 0.133763E+00 ( 136 evalulations, 56 linesearches) Time spent doing total step - FFTs : 0.138469E+00 0.101815E-02 - dot products : 0.272793E+01 0.200583E-01 - geodesic : 0.269721E+01 0.198324E-01 - ffm_dgemm : 0.545209E+00 0.400889E-02 - fmf_dgemm : 0.194828E+01 0.143256E-01 - m_diagonalize : 0.648873E-01 0.477112E-03 + FFTs : 0.147061E+00 0.108133E-02 + dot products : 0.275807E+01 0.202799E-01 + geodesic : 0.284645E+01 0.209298E-01 + ffm_dgemm : 0.542319E+00 0.398764E-02 + fmf_dgemm : 0.205977E+01 0.151453E-01 + m_diagonalize : 0.649133E-01 0.477303E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.313874E+00 0.230790E-02 - local pseudopotentials : 0.336289E-02 0.247272E-04 - non-local pseudopotentials : 0.345881E+01 0.254324E-01 - hartree potentials : 0.158615E-01 0.116629E-03 - ion-ion interaction : 0.271043E+01 0.199296E-01 - structure factors : 0.114052E+00 0.838615E-03 - phase factors : 0.579357E-04 0.425998E-06 - masking and packing : 0.429938E+00 0.316131E-02 - queue fft : 0.419355E+01 0.308349E-01 - queue fft (serial) : 0.225576E+01 0.165865E-01 - queue fft (message passing): 0.155125E+01 0.114063E-01 + exchange correlation : 0.311540E+00 0.229074E-02 + local pseudopotentials : 0.340104E-02 0.250077E-04 + non-local pseudopotentials : 0.353406E+01 0.259857E-01 + hartree potentials : 0.183351E-01 0.134817E-03 + ion-ion interaction : 0.269276E+01 0.197997E-01 + structure factors : 0.114311E+00 0.840524E-03 + phase factors : 0.710487E-04 0.522417E-06 + masking and packing : 0.416878E+00 0.306528E-02 + queue fft : 0.422552E+01 0.310700E-01 + queue fft (serial) : 0.220903E+01 0.162429E-01 + queue fft (message passing): 0.159439E+01 0.117234E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:02 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:39 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -204.92089712 -9.2D-02 1.67429 0.38581 0.00410 0.01247 974.3 +@ 17 -204.92089712 -9.2D-02 1.67429 0.38581 0.00410 0.01247 983.8 **************************************************** @@ -18298,7 +18305,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:02 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:39 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -18411,7 +18418,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2050301604E+03 -0.76935E-03 0.16592E+00 @@ -18421,7 +18428,7 @@ Time spent doing total step 50 -0.2050316506E+03 -0.68766E-09 0.17069E-08 60 -0.2050316506E+03 -0.60286E-09 0.29600E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:54 2011 <<< == Summary Of Results == @@ -18527,40 +18534,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.208094E+01 - main loop : 0.127669E+02 - epilogue : 0.293839E-01 - total : 0.148773E+02 - cputime/step: 0.109119E+00 ( 117 evalulations, 51 linesearches) + prologue : 0.205795E+01 + main loop : 0.128449E+02 + epilogue : 0.297191E-01 + total : 0.149325E+02 + cputime/step: 0.109785E+00 ( 117 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.103127E+00 0.881427E-03 - dot products : 0.228299E+01 0.195127E-01 - geodesic : 0.261316E+01 0.223347E-01 - ffm_dgemm : 0.414903E+00 0.354618E-02 - fmf_dgemm : 0.169768E+01 0.145101E-01 - m_diagonalize : 0.585680E-01 0.500581E-03 + FFTs : 0.110182E+00 0.941723E-03 + dot products : 0.222247E+01 0.189954E-01 + geodesic : 0.271283E+01 0.231866E-01 + ffm_dgemm : 0.408959E+00 0.349537E-02 + fmf_dgemm : 0.177122E+01 0.151387E-01 + m_diagonalize : 0.586534E-01 0.501311E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.270062E+00 0.230822E-02 - local pseudopotentials : 0.458956E-03 0.392270E-05 - non-local pseudopotentials : 0.273669E+01 0.233905E-01 - hartree potentials : 0.147929E-01 0.126435E-03 - ion-ion interaction : 0.176638E+01 0.150973E-01 - structure factors : 0.949311E-01 0.811377E-03 - phase factors : 0.591278E-04 0.505366E-06 - masking and packing : 0.372248E+00 0.318161E-02 - queue fft : 0.359714E+01 0.307448E-01 - queue fft (serial) : 0.194736E+01 0.166441E-01 - queue fft (message passing): 0.132605E+01 0.113338E-01 + exchange correlation : 0.267837E+00 0.228920E-02 + local pseudopotentials : 0.431061E-03 0.368428E-05 + non-local pseudopotentials : 0.263135E+01 0.224901E-01 + hartree potentials : 0.160148E-01 0.136879E-03 + ion-ion interaction : 0.175596E+01 0.150082E-01 + structure factors : 0.923691E-01 0.789479E-03 + phase factors : 0.531673E-04 0.454422E-06 + masking and packing : 0.346800E+00 0.296410E-02 + queue fft : 0.354866E+01 0.303305E-01 + queue fft (serial) : 0.190506E+01 0.162826E-01 + queue fft (message passing): 0.129800E+01 0.110940E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:54 2011 <<< Line search: step= 1.00 grad=-7.5D-02 hess=-3.5D-02 energy= -205.031651 mode=negative new step= 2.00 predicted energy= -205.213345 @@ -18579,7 +18586,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:54 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -18692,7 +18699,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2050840418E+03 -0.74889E-03 0.15961E+00 @@ -18702,7 +18709,7 @@ Time spent doing total step 50 -0.2050854881E+03 -0.70995E-09 0.12249E-08 60 -0.2050854881E+03 -0.63696E-09 0.30674E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:10 2011 <<< == Summary Of Results == @@ -18808,40 +18815,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206384E+01 - main loop : 0.129789E+02 - epilogue : 0.280521E-01 - total : 0.150708E+02 - cputime/step: 0.109991E+00 ( 118 evalulations, 51 linesearches) + prologue : 0.205781E+01 + main loop : 0.139980E+02 + epilogue : 0.290561E-01 + total : 0.160848E+02 + cputime/step: 0.118627E+00 ( 118 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.105309E+00 0.892449E-03 - dot products : 0.232875E+01 0.197352E-01 - geodesic : 0.264786E+01 0.224395E-01 - ffm_dgemm : 0.417464E+00 0.353783E-02 - fmf_dgemm : 0.174030E+01 0.147483E-01 - m_diagonalize : 0.583394E-01 0.494401E-03 + FFTs : 0.111161E+00 0.942042E-03 + dot products : 0.265669E+01 0.225143E-01 + geodesic : 0.282411E+01 0.239332E-01 + ffm_dgemm : 0.420202E+00 0.356103E-02 + fmf_dgemm : 0.185695E+01 0.157369E-01 + m_diagonalize : 0.603688E-01 0.511600E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.271917E+00 0.230438E-02 - local pseudopotentials : 0.410080E-03 0.347525E-05 - non-local pseudopotentials : 0.283973E+01 0.240655E-01 - hartree potentials : 0.144515E-01 0.122470E-03 - ion-ion interaction : 0.176989E+01 0.149991E-01 - structure factors : 0.955679E-01 0.809898E-03 - phase factors : 0.479221E-04 0.406120E-06 - masking and packing : 0.376624E+00 0.319173E-02 - queue fft : 0.364710E+01 0.309077E-01 - queue fft (serial) : 0.195043E+01 0.165291E-01 - queue fft (message passing): 0.136966E+01 0.116073E-01 + exchange correlation : 0.269840E+00 0.228678E-02 + local pseudopotentials : 0.426054E-03 0.361063E-05 + non-local pseudopotentials : 0.339525E+01 0.287733E-01 + hartree potentials : 0.182416E-01 0.154590E-03 + ion-ion interaction : 0.175617E+01 0.148828E-01 + structure factors : 0.104963E+00 0.889517E-03 + phase factors : 0.631809E-04 0.535432E-06 + masking and packing : 0.351658E+00 0.298015E-02 + queue fft : 0.370320E+01 0.313831E-01 + queue fft (serial) : 0.191866E+01 0.162598E-01 + queue fft (message passing): 0.142406E+01 0.120683E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:10 2011 <<< -------- Step 18 @@ -18932,7 +18939,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:10 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -19020,12 +19027,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2050854881E+03 -0.25535E-09 0.33018E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:11 2011 <<< == Summary Of Results == @@ -19208,44 +19215,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.216489E+00 - main loop : 0.412160E+01 - epilogue : 0.278642E-01 - total : 0.436596E+01 - cputime/step: 0.103040E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.217547E+00 + main loop : 0.413152E+01 + epilogue : 0.282531E-01 + total : 0.437732E+01 + cputime/step: 0.103288E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.242732E-01 0.606829E-02 - dot products : 0.226206E+00 0.565516E-01 - geodesic : 0.316849E-01 0.792122E-02 - ffm_dgemm : 0.933814E-02 0.233454E-02 - fmf_dgemm : 0.284948E-01 0.712371E-02 - m_diagonalize : 0.242400E-02 0.606000E-03 + FFTs : 0.250287E-01 0.625718E-02 + dot products : 0.238618E+00 0.596545E-01 + geodesic : 0.345910E-01 0.864774E-02 + ffm_dgemm : 0.938511E-02 0.234628E-02 + fmf_dgemm : 0.310898E-01 0.777245E-02 + m_diagonalize : 0.257421E-02 0.643551E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.920558E-02 0.230139E-02 - local pseudopotentials : 0.326228E-02 0.815570E-03 - non-local pseudopotentials : 0.383226E+00 0.958065E-01 - hartree potentials : 0.641108E-03 0.160277E-03 - ion-ion interaction : 0.122698E+01 0.306745E+00 - structure factors : 0.226419E-01 0.566047E-02 - phase factors : 0.579357E-04 0.144839E-04 - masking and packing : 0.343115E-01 0.857788E-02 - queue fft : 0.122072E+00 0.305179E-01 - queue fft (serial) : 0.650923E-01 0.162731E-01 - queue fft (message passing): 0.461397E-01 0.115349E-01 + exchange correlation : 0.915599E-02 0.228900E-02 + local pseudopotentials : 0.351453E-02 0.878632E-03 + non-local pseudopotentials : 0.402333E+00 0.100583E+00 + hartree potentials : 0.612020E-03 0.153005E-03 + ion-ion interaction : 0.122514E+01 0.306285E+00 + structure factors : 0.227873E-01 0.569683E-02 + phase factors : 0.772476E-04 0.193119E-04 + masking and packing : 0.365870E-01 0.914675E-02 + queue fft : 0.126832E+00 0.317079E-01 + queue fft (serial) : 0.650563E-01 0.162641E-01 + queue fft (message passing): 0.492232E-01 0.123058E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:36 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:15 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -205.08548811 -1.6D-01 1.63201 0.44127 0.00977 0.02764 1008.7 +@ 18 -205.08548811 -1.6D-01 1.63201 0.44127 0.00977 0.02764 1019.3 **************************************************** @@ -19263,7 +19270,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:36 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:15 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -19376,7 +19383,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2051702643E+03 -0.12626E-03 0.26108E-01 @@ -19385,7 +19392,7 @@ Time spent doing total step 40 -0.2051705043E+03 -0.51518E-08 0.78577E-08 50 -0.2051705043E+03 -0.74733E-09 0.27720E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:07:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:29 2011 <<< == Summary Of Results == @@ -19491,40 +19498,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206291E+01 - main loop : 0.115208E+02 - epilogue : 0.283129E-01 - total : 0.136120E+02 - cputime/step: 0.105695E+00 ( 109 evalulations, 46 linesearches) + prologue : 0.206305E+01 + main loop : 0.122923E+02 + epilogue : 0.287669E-01 + total : 0.143841E+02 + cputime/step: 0.112774E+00 ( 109 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.971735E-01 0.891500E-03 - dot products : 0.205846E+01 0.188850E-01 - geodesic : 0.226534E+01 0.207829E-01 - ffm_dgemm : 0.376262E+00 0.345194E-02 - fmf_dgemm : 0.155286E+01 0.142465E-01 - m_diagonalize : 0.538673E-01 0.494196E-03 + FFTs : 0.101587E+00 0.931991E-03 + dot products : 0.230982E+01 0.211911E-01 + geodesic : 0.237999E+01 0.218347E-01 + ffm_dgemm : 0.375225E+00 0.344243E-02 + fmf_dgemm : 0.162976E+01 0.149520E-01 + m_diagonalize : 0.548553E-01 0.503260E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251458E+00 0.230696E-02 - local pseudopotentials : 0.416994E-03 0.382563E-05 - non-local pseudopotentials : 0.254359E+01 0.233357E-01 - hartree potentials : 0.132377E-01 0.121447E-03 - ion-ion interaction : 0.147160E+01 0.135009E-01 - structure factors : 0.821648E-01 0.753805E-03 - phase factors : 0.569820E-04 0.522771E-06 - masking and packing : 0.350556E+00 0.321611E-02 - queue fft : 0.333700E+01 0.306147E-01 - queue fft (serial) : 0.179766E+01 0.164923E-01 - queue fft (message passing): 0.123647E+01 0.113438E-01 + exchange correlation : 0.249167E+00 0.228594E-02 + local pseudopotentials : 0.432014E-03 0.396344E-05 + non-local pseudopotentials : 0.296313E+01 0.271847E-01 + hartree potentials : 0.166485E-01 0.152739E-03 + ion-ion interaction : 0.146384E+01 0.134297E-01 + structure factors : 0.896020E-01 0.822037E-03 + phase factors : 0.638962E-04 0.586203E-06 + masking and packing : 0.323179E+00 0.296495E-02 + queue fft : 0.336918E+01 0.309099E-01 + queue fft (serial) : 0.177929E+01 0.163238E-01 + queue fft (message passing): 0.125956E+01 0.115556E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:07:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:29 2011 <<< Line search: step= 1.00 grad=-6.3D-02 hess=-2.2D-02 energy= -205.170504 mode=negative new step= 2.00 predicted energy= -205.299291 @@ -19543,7 +19550,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:07:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -19718,7 +19725,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:07:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2052055538E+03 -0.13090E-03 0.26340E-01 @@ -19727,7 +19734,7 @@ Time spent doing total step 40 -0.2052058053E+03 -0.54350E-08 0.84122E-08 50 -0.2052058054E+03 -0.51298E-09 0.29538E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:44 2011 <<< == Summary Of Results == @@ -19833,40 +19840,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.248755E+01 - main loop : 0.123320E+02 - epilogue : 0.326800E-01 - total : 0.148522E+02 - cputime/step: 0.116339E+00 ( 106 evalulations, 46 linesearches) + prologue : 0.244510E+01 + main loop : 0.130108E+02 + epilogue : 0.315781E-01 + total : 0.154875E+02 + cputime/step: 0.122744E+00 ( 106 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.107114E+00 0.101051E-02 - dot products : 0.207400E+01 0.195660E-01 - geodesic : 0.231196E+01 0.218109E-01 - ffm_dgemm : 0.383401E+00 0.361699E-02 - fmf_dgemm : 0.156627E+01 0.147761E-01 - m_diagonalize : 0.538599E-01 0.508113E-03 + FFTs : 0.111295E+00 0.104995E-02 + dot products : 0.225987E+01 0.213196E-01 + geodesic : 0.241988E+01 0.228290E-01 + ffm_dgemm : 0.378258E+00 0.356847E-02 + fmf_dgemm : 0.164256E+01 0.154958E-01 + m_diagonalize : 0.555034E-01 0.523617E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.292693E+00 0.276125E-02 - local pseudopotentials : 0.548840E-03 0.517773E-05 - non-local pseudopotentials : 0.257079E+01 0.242527E-01 - hartree potentials : 0.134809E-01 0.127178E-03 - ion-ion interaction : 0.147758E+01 0.139395E-01 - structure factors : 0.862594E-01 0.813768E-03 - phase factors : 0.500679E-04 0.472339E-06 - masking and packing : 0.373870E+00 0.352708E-02 - queue fft : 0.389586E+01 0.367534E-01 - queue fft (serial) : 0.211445E+01 0.199476E-01 - queue fft (message passing): 0.146690E+01 0.138387E-01 + exchange correlation : 0.290593E+00 0.274145E-02 + local pseudopotentials : 0.417948E-03 0.394290E-05 + non-local pseudopotentials : 0.290986E+01 0.274515E-01 + hartree potentials : 0.156806E-01 0.147930E-03 + ion-ion interaction : 0.146427E+01 0.138138E-01 + structure factors : 0.902982E-01 0.851870E-03 + phase factors : 0.648499E-04 0.611791E-06 + masking and packing : 0.363774E+00 0.343183E-02 + queue fft : 0.394955E+01 0.372599E-01 + queue fft (serial) : 0.206934E+01 0.195220E-01 + queue fft (message passing): 0.153344E+01 0.144664E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:44 2011 <<< -------- Step 19 @@ -19957,7 +19964,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:44 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -20045,12 +20052,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:05 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:45 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2052058054E+03 -0.27892E-09 0.37683E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:25:45 2011 <<< == Summary Of Results == @@ -20233,44 +20240,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.218075E+00 - main loop : 0.458313E+01 - epilogue : 0.307579E-01 - total : 0.483196E+01 - cputime/step: 0.114578E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221037E+00 + main loop : 0.459895E+01 + epilogue : 0.315871E-01 + total : 0.485157E+01 + cputime/step: 0.114974E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.280848E-01 0.702119E-02 - dot products : 0.221405E+00 0.553512E-01 - geodesic : 0.356083E-01 0.890207E-02 - ffm_dgemm : 0.991297E-02 0.247824E-02 - fmf_dgemm : 0.331254E-01 0.828135E-02 - m_diagonalize : 0.232601E-02 0.581503E-03 + FFTs : 0.291734E-01 0.729334E-02 + dot products : 0.241239E+00 0.603097E-01 + geodesic : 0.334072E-01 0.835180E-02 + ffm_dgemm : 0.932217E-02 0.233054E-02 + fmf_dgemm : 0.295401E-01 0.738502E-02 + m_diagonalize : 0.244188E-02 0.610471E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.112264E-01 0.280660E-02 - local pseudopotentials : 0.388598E-02 0.971496E-03 - non-local pseudopotentials : 0.365578E+00 0.913944E-01 - hartree potentials : 0.458002E-03 0.114501E-03 - ion-ion interaction : 0.123572E+01 0.308931E+00 - structure factors : 0.231903E-01 0.579756E-02 - phase factors : 0.667572E-04 0.166893E-04 - masking and packing : 0.395777E-01 0.989443E-02 - queue fft : 0.155076E+00 0.387691E-01 - queue fft (serial) : 0.839448E-01 0.209862E-01 - queue fft (message passing): 0.582027E-01 0.145507E-01 + exchange correlation : 0.109801E-01 0.274503E-02 + local pseudopotentials : 0.366402E-02 0.916004E-03 + non-local pseudopotentials : 0.412410E+00 0.103103E+00 + hartree potentials : 0.627756E-03 0.156939E-03 + ion-ion interaction : 0.122493E+01 0.306234E+00 + structure factors : 0.232201E-01 0.580502E-02 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.399468E-01 0.998670E-02 + queue fft : 0.150993E+00 0.377483E-01 + queue fft (serial) : 0.782037E-01 0.195509E-01 + queue fft (message passing): 0.593567E-01 0.148392E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:25:49 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -205.20580536 -1.2D-01 1.59453 0.32993 0.00562 0.03022 1042.0 +@ 19 -205.20580536 -1.2D-01 1.59453 0.32993 0.00562 0.03022 1054.0 **************************************************** @@ -20288,7 +20295,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:25:49 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -20401,7 +20408,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:25:52 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2052729190E+03 -0.19214E-03 0.34935E-01 @@ -20410,7 +20417,7 @@ Time spent doing total step 40 -0.2052733002E+03 -0.15154E-07 0.30181E-07 50 -0.2052733002E+03 -0.87034E-09 0.66933E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:05 2011 <<< == Summary Of Results == @@ -20516,40 +20523,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.245600E+01 - main loop : 0.123997E+02 - epilogue : 0.309231E-01 - total : 0.148866E+02 - cputime/step: 0.114812E+00 ( 108 evalulations, 47 linesearches) + prologue : 0.242140E+01 + main loop : 0.130218E+02 + epilogue : 0.314028E-01 + total : 0.154746E+02 + cputime/step: 0.120572E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.109366E+00 0.101265E-02 - dot products : 0.204774E+01 0.189605E-01 - geodesic : 0.231951E+01 0.214770E-01 - ffm_dgemm : 0.389645E+00 0.360782E-02 - fmf_dgemm : 0.162617E+01 0.150572E-01 - m_diagonalize : 0.555751E-01 0.514585E-03 + FFTs : 0.113326E+00 0.104931E-02 + dot products : 0.222975E+01 0.206459E-01 + geodesic : 0.238928E+01 0.221230E-01 + ffm_dgemm : 0.385882E+00 0.357298E-02 + fmf_dgemm : 0.167599E+01 0.155184E-01 + m_diagonalize : 0.557480E-01 0.516185E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.298919E+00 0.276777E-02 - local pseudopotentials : 0.408173E-03 0.377938E-05 - non-local pseudopotentials : 0.253902E+01 0.235094E-01 - hartree potentials : 0.136623E-01 0.126503E-03 - ion-ion interaction : 0.147830E+01 0.136880E-01 - structure factors : 0.850592E-01 0.787585E-03 - phase factors : 0.598431E-04 0.554102E-06 - masking and packing : 0.379631E+00 0.351510E-02 - queue fft : 0.395072E+01 0.365807E-01 - queue fft (serial) : 0.214693E+01 0.198790E-01 - queue fft (message passing): 0.148092E+01 0.137122E-01 + exchange correlation : 0.296452E+00 0.274493E-02 + local pseudopotentials : 0.428915E-03 0.397144E-05 + non-local pseudopotentials : 0.291025E+01 0.269467E-01 + hartree potentials : 0.159271E-01 0.147473E-03 + ion-ion interaction : 0.146374E+01 0.135532E-01 + structure factors : 0.908449E-01 0.841156E-03 + phase factors : 0.741482E-04 0.686557E-06 + masking and packing : 0.366214E+00 0.339087E-02 + queue fft : 0.398483E+01 0.368966E-01 + queue fft (serial) : 0.211398E+01 0.195739E-01 + queue fft (message passing): 0.151924E+01 0.140671E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:05 2011 <<< Line search: step= 1.00 grad=-5.9D-02 hess=-8.5D-03 energy= -205.273300 mode=negative new step= 2.00 predicted energy= -205.357867 @@ -20568,7 +20575,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:05 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -20681,7 +20688,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2053494490E+03 -0.19153E-03 0.34902E-01 @@ -20690,7 +20697,7 @@ Time spent doing total step 40 -0.2053498272E+03 -0.17442E-07 0.35956E-07 50 -0.2053498272E+03 -0.84740E-09 0.77573E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:21 2011 <<< == Summary Of Results == @@ -20796,40 +20803,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.245561E+01 - main loop : 0.125250E+02 - epilogue : 0.309250E-01 - total : 0.150116E+02 - cputime/step: 0.117056E+00 ( 107 evalulations, 47 linesearches) + prologue : 0.242174E+01 + main loop : 0.134218E+02 + epilogue : 0.314829E-01 + total : 0.158750E+02 + cputime/step: 0.125437E+00 ( 107 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.108701E+00 0.101590E-02 - dot products : 0.208198E+01 0.194577E-01 - geodesic : 0.243538E+01 0.227605E-01 - ffm_dgemm : 0.395533E+00 0.369657E-02 - fmf_dgemm : 0.167842E+01 0.156862E-01 - m_diagonalize : 0.551467E-01 0.515390E-03 + FFTs : 0.112896E+00 0.105510E-02 + dot products : 0.232633E+01 0.217414E-01 + geodesic : 0.255428E+01 0.238718E-01 + ffm_dgemm : 0.394772E+00 0.368945E-02 + fmf_dgemm : 0.176318E+01 0.164783E-01 + m_diagonalize : 0.563691E-01 0.526814E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296628E+00 0.277222E-02 - local pseudopotentials : 0.436068E-03 0.407540E-05 - non-local pseudopotentials : 0.261555E+01 0.244444E-01 - hartree potentials : 0.128341E-01 0.119945E-03 - ion-ion interaction : 0.147737E+01 0.138072E-01 - structure factors : 0.852001E-01 0.796262E-03 - phase factors : 0.679493E-04 0.635040E-06 - masking and packing : 0.390633E+00 0.365077E-02 - queue fft : 0.392809E+01 0.367111E-01 - queue fft (serial) : 0.215933E+01 0.201807E-01 - queue fft (message passing): 0.144077E+01 0.134651E-01 + exchange correlation : 0.294349E+00 0.275092E-02 + local pseudopotentials : 0.486851E-03 0.455001E-05 + non-local pseudopotentials : 0.305573E+01 0.285582E-01 + hartree potentials : 0.161321E-01 0.150767E-03 + ion-ion interaction : 0.146948E+01 0.137335E-01 + structure factors : 0.924459E-01 0.863980E-03 + phase factors : 0.717640E-04 0.670692E-06 + masking and packing : 0.369986E+00 0.345781E-02 + queue fft : 0.396018E+01 0.370110E-01 + queue fft (serial) : 0.208565E+01 0.194921E-01 + queue fft (message passing): 0.150239E+01 0.140410E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:21 2011 <<< -------- Step 20 @@ -20920,7 +20927,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:21 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -21008,12 +21015,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2053498272E+03 -0.40948E-09 0.61106E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:40 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:22 2011 <<< == Summary Of Results == @@ -21196,44 +21203,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.217464E+00 - main loop : 0.460296E+01 - epilogue : 0.309939E-01 - total : 0.485142E+01 - cputime/step: 0.115074E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.219588E+00 + main loop : 0.453093E+01 + epilogue : 0.313320E-01 + total : 0.478185E+01 + cputime/step: 0.113273E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.271630E-01 0.679076E-02 - dot products : 0.236063E+00 0.590158E-01 - geodesic : 0.320539E-01 0.801349E-02 - ffm_dgemm : 0.939822E-02 0.234956E-02 - fmf_dgemm : 0.289445E-01 0.723612E-02 - m_diagonalize : 0.239801E-02 0.599504E-03 + FFTs : 0.294375E-01 0.735939E-02 + dot products : 0.216331E+00 0.540826E-01 + geodesic : 0.298879E-01 0.747198E-02 + ffm_dgemm : 0.888801E-02 0.222200E-02 + fmf_dgemm : 0.267193E-01 0.667983E-02 + m_diagonalize : 0.239086E-02 0.597715E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.110130E-01 0.275326E-02 - local pseudopotentials : 0.365019E-02 0.912547E-03 - non-local pseudopotentials : 0.402442E+00 0.100610E+00 - hartree potentials : 0.537157E-03 0.134289E-03 - ion-ion interaction : 0.123185E+01 0.307963E+00 - structure factors : 0.235972E-01 0.589931E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.364172E-01 0.910431E-02 - queue fft : 0.143751E+00 0.359377E-01 - queue fft (serial) : 0.781760E-01 0.195440E-01 - queue fft (message passing): 0.531199E-01 0.132800E-01 + exchange correlation : 0.109921E-01 0.274801E-02 + local pseudopotentials : 0.359988E-02 0.899971E-03 + non-local pseudopotentials : 0.357440E+00 0.893599E-01 + hartree potentials : 0.522375E-03 0.130594E-03 + ion-ion interaction : 0.122573E+01 0.306433E+00 + structure factors : 0.225072E-01 0.562680E-02 + phase factors : 0.770092E-04 0.192523E-04 + masking and packing : 0.394127E-01 0.985318E-02 + queue fft : 0.143778E+00 0.359446E-01 + queue fft (serial) : 0.776601E-01 0.194150E-01 + queue fft (message passing): 0.525146E-01 0.131286E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:25 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -205.34982724 -1.4D-01 1.53084 0.32982 0.00674 0.03843 1076.8 +@ 20 -205.34982724 -1.4D-01 1.53084 0.32982 0.00674 0.03843 1090.1 **************************************************** @@ -21251,7 +21258,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:44 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:25 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -21364,7 +21371,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:47 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:28 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2054267887E+03 -0.82202E-04 0.17235E-01 @@ -21373,7 +21380,7 @@ Time spent doing total step 40 -0.2054269380E+03 -0.21464E-08 0.27775E-08 50 -0.2054269380E+03 -0.60916E-09 0.92028E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:40 2011 <<< == Summary Of Results == @@ -21479,40 +21486,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.245117E+01 - main loop : 0.118931E+02 - epilogue : 0.307021E-01 - total : 0.143749E+02 - cputime/step: 0.117753E+00 ( 101 evalulations, 44 linesearches) + prologue : 0.242691E+01 + main loop : 0.122840E+02 + epilogue : 0.315039E-01 + total : 0.147424E+02 + cputime/step: 0.121624E+00 ( 101 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.101612E+00 0.100606E-02 - dot products : 0.196343E+01 0.194399E-01 - geodesic : 0.217081E+01 0.214932E-01 - ffm_dgemm : 0.367218E+00 0.363583E-02 - fmf_dgemm : 0.157073E+01 0.155518E-01 - m_diagonalize : 0.509827E-01 0.504779E-03 + FFTs : 0.107859E+00 0.106791E-02 + dot products : 0.200608E+01 0.198622E-01 + geodesic : 0.222785E+01 0.220579E-01 + ffm_dgemm : 0.366254E+00 0.362628E-02 + fmf_dgemm : 0.160469E+01 0.158880E-01 + m_diagonalize : 0.516908E-01 0.511790E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279519E+00 0.276751E-02 - local pseudopotentials : 0.409126E-03 0.405076E-05 - non-local pseudopotentials : 0.256958E+01 0.254414E-01 - hartree potentials : 0.132442E-01 0.131130E-03 - ion-ion interaction : 0.147475E+01 0.146014E-01 - structure factors : 0.826058E-01 0.817880E-03 - phase factors : 0.610352E-04 0.604308E-06 - masking and packing : 0.348391E+00 0.344941E-02 - queue fft : 0.365064E+01 0.361450E-01 - queue fft (serial) : 0.200028E+01 0.198048E-01 - queue fft (message passing): 0.134818E+01 0.133483E-01 + exchange correlation : 0.277199E+00 0.274454E-02 + local pseudopotentials : 0.441074E-03 0.436707E-05 + non-local pseudopotentials : 0.266168E+01 0.263533E-01 + hartree potentials : 0.150459E-01 0.148969E-03 + ion-ion interaction : 0.146422E+01 0.144973E-01 + structure factors : 0.851629E-01 0.843197E-03 + phase factors : 0.710487E-04 0.703453E-06 + masking and packing : 0.349714E+00 0.346252E-02 + queue fft : 0.367356E+01 0.363718E-01 + queue fft (serial) : 0.196631E+01 0.194684E-01 + queue fft (message passing): 0.136662E+01 0.135309E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:40 2011 <<< Line search: step= 1.00 grad=-6.4D-02 hess=-1.3D-02 energy= -205.426938 mode=negative new step= 2.00 predicted energy= -205.530316 @@ -21531,7 +21538,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:40 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -21644,7 +21651,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2054966525E+03 -0.83030E-04 0.17114E-01 @@ -21653,7 +21660,7 @@ Time spent doing total step 40 -0.2054968019E+03 -0.16438E-08 0.22067E-08 50 -0.2054968019E+03 -0.84547E-09 0.47896E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:54 2011 <<< == Summary Of Results == @@ -21759,40 +21766,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.246549E+01 - main loop : 0.115416E+02 - epilogue : 0.311251E-01 - total : 0.140382E+02 - cputime/step: 0.117772E+00 ( 98 evalulations, 43 linesearches) + prologue : 0.242356E+01 + main loop : 0.118393E+02 + epilogue : 0.325761E-01 + total : 0.142954E+02 + cputime/step: 0.120809E+00 ( 98 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.993235E-01 0.101351E-02 - dot products : 0.190992E+01 0.194890E-01 - geodesic : 0.205858E+01 0.210059E-01 - ffm_dgemm : 0.360095E+00 0.367444E-02 - fmf_dgemm : 0.149377E+01 0.152425E-01 - m_diagonalize : 0.492551E-01 0.502603E-03 + FFTs : 0.105413E+00 0.107564E-02 + dot products : 0.190597E+01 0.194487E-01 + geodesic : 0.211271E+01 0.215583E-01 + ffm_dgemm : 0.358200E+00 0.365510E-02 + fmf_dgemm : 0.153297E+01 0.156425E-01 + m_diagonalize : 0.501242E-01 0.511471E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272040E+00 0.277592E-02 - local pseudopotentials : 0.465870E-03 0.475377E-05 - non-local pseudopotentials : 0.246707E+01 0.251742E-01 - hartree potentials : 0.126646E-01 0.129230E-03 - ion-ion interaction : 0.147304E+01 0.150310E-01 - structure factors : 0.842230E-01 0.859419E-03 - phase factors : 0.619888E-04 0.632539E-06 - masking and packing : 0.345620E+00 0.352673E-02 - queue fft : 0.360389E+01 0.367744E-01 - queue fft (serial) : 0.195059E+01 0.199040E-01 - queue fft (message passing): 0.136295E+01 0.139077E-01 + exchange correlation : 0.269252E+00 0.274747E-02 + local pseudopotentials : 0.491858E-03 0.501895E-05 + non-local pseudopotentials : 0.249823E+01 0.254922E-01 + hartree potentials : 0.144017E-01 0.146956E-03 + ion-ion interaction : 0.146411E+01 0.149399E-01 + structure factors : 0.834615E-01 0.851648E-03 + phase factors : 0.720024E-04 0.734718E-06 + masking and packing : 0.339053E+00 0.345973E-02 + queue fft : 0.362023E+01 0.369411E-01 + queue fft (serial) : 0.191501E+01 0.195409E-01 + queue fft (message passing): 0.138116E+01 0.140935E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:55 2011 <<< -------- Step 21 @@ -21883,7 +21890,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:55 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -21971,12 +21978,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:13 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:55 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2054968019E+03 -0.20162E-09 0.51695E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:56 2011 <<< == Summary Of Results == @@ -22159,44 +22166,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.222620E+00 - main loop : 0.465643E+01 - epilogue : 0.323572E-01 - total : 0.491141E+01 - cputime/step: 0.116411E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.220043E+00 + main loop : 0.461722E+01 + epilogue : 0.320780E-01 + total : 0.486934E+01 + cputime/step: 0.115431E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.284729E-01 0.711823E-02 - dot products : 0.239759E+00 0.599397E-01 - geodesic : 0.585353E-01 0.146338E-01 - ffm_dgemm : 0.999379E-02 0.249845E-02 - fmf_dgemm : 0.311198E-01 0.777996E-02 - m_diagonalize : 0.241709E-02 0.604272E-03 + FFTs : 0.296896E-01 0.742239E-02 + dot products : 0.251757E+00 0.629393E-01 + geodesic : 0.585461E-01 0.146365E-01 + ffm_dgemm : 0.935411E-02 0.233853E-02 + fmf_dgemm : 0.290475E-01 0.726187E-02 + m_diagonalize : 0.237584E-02 0.593960E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.111589E-01 0.278974E-02 - local pseudopotentials : 0.366807E-02 0.917017E-03 - non-local pseudopotentials : 0.376944E+00 0.942360E-01 - hartree potentials : 0.438213E-03 0.109553E-03 - ion-ion interaction : 0.123907E+01 0.309768E+00 - structure factors : 0.226517E-01 0.566292E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.427947E-01 0.106987E-01 - queue fft : 0.155718E+00 0.389296E-01 - queue fft (serial) : 0.836008E-01 0.209002E-01 - queue fft (message passing): 0.589490E-01 0.147372E-01 + exchange correlation : 0.109971E-01 0.274926E-02 + local pseudopotentials : 0.362873E-02 0.907183E-03 + non-local pseudopotentials : 0.404180E+00 0.101045E+00 + hartree potentials : 0.677586E-03 0.169396E-03 + ion-ion interaction : 0.122530E+01 0.306325E+00 + structure factors : 0.233388E-01 0.583470E-02 + phase factors : 0.753403E-04 0.188351E-04 + masking and packing : 0.398717E-01 0.996792E-02 + queue fft : 0.151069E+00 0.377674E-01 + queue fft (serial) : 0.781734E-01 0.195433E-01 + queue fft (message passing): 0.590136E-01 0.147534E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:59 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -205.49680194 -1.5D-01 1.43302 0.27839 0.00795 0.05104 1110.1 +@ 21 -205.49680194 -1.5D-01 1.43302 0.27839 0.00795 0.05104 1124.1 **************************************************** @@ -22214,7 +22221,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:59 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -22327,7 +22334,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2056228602E+03 -0.73489E-04 0.18068E-01 @@ -22336,7 +22343,7 @@ Time spent doing total step 40 -0.2056229986E+03 -0.54830E-08 0.12984E-07 50 -0.2056229986E+03 -0.83066E-09 0.21291E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:13 2011 <<< == Summary Of Results == @@ -22442,40 +22449,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.248403E+01 - main loop : 0.120381E+02 - epilogue : 0.321250E-01 - total : 0.145543E+02 - cputime/step: 0.118021E+00 ( 102 evalulations, 45 linesearches) + prologue : 0.241976E+01 + main loop : 0.113386E+02 + epilogue : 0.322778E-01 + total : 0.137906E+02 + cputime/step: 0.111162E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.102564E+00 0.100553E-02 - dot products : 0.201794E+01 0.197837E-01 - geodesic : 0.222432E+01 0.218071E-01 - ffm_dgemm : 0.379104E+00 0.371670E-02 - fmf_dgemm : 0.159007E+01 0.155889E-01 - m_diagonalize : 0.522435E-01 0.512191E-03 + FFTs : 0.107554E+00 0.105445E-02 + dot products : 0.171035E+01 0.167681E-01 + geodesic : 0.216473E+01 0.212228E-01 + ffm_dgemm : 0.364808E+00 0.357655E-02 + fmf_dgemm : 0.153236E+01 0.150231E-01 + m_diagonalize : 0.514731E-01 0.504639E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286544E+00 0.280926E-02 - local pseudopotentials : 0.488997E-03 0.479408E-05 - non-local pseudopotentials : 0.256612E+01 0.251581E-01 - hartree potentials : 0.130320E-01 0.127764E-03 - ion-ion interaction : 0.146629E+01 0.143754E-01 - structure factors : 0.856426E-01 0.839633E-03 - phase factors : 0.491142E-04 0.481512E-06 - masking and packing : 0.364865E+00 0.357710E-02 - queue fft : 0.371383E+01 0.364101E-01 - queue fft (serial) : 0.201289E+01 0.197342E-01 - queue fft (message passing): 0.139614E+01 0.136877E-01 + exchange correlation : 0.286852E+00 0.281227E-02 + local pseudopotentials : 0.427961E-03 0.419570E-05 + non-local pseudopotentials : 0.194872E+01 0.191051E-01 + hartree potentials : 0.116973E-01 0.114679E-03 + ion-ion interaction : 0.146503E+01 0.143630E-01 + structure factors : 0.745664E-01 0.731043E-03 + phase factors : 0.598431E-04 0.586697E-06 + masking and packing : 0.349010E+00 0.342167E-02 + queue fft : 0.365314E+01 0.358151E-01 + queue fft (serial) : 0.199055E+01 0.195152E-01 + queue fft (message passing): 0.133881E+01 0.131256E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:13 2011 <<< Line search: step= 1.00 grad=-8.3D-02 hess=-4.3D-02 energy= -205.622999 mode=negative new step= 2.00 predicted energy= -205.835128 @@ -22494,7 +22501,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:13 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -22607,7 +22614,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:16 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2057407383E+03 -0.73917E-04 0.18064E-01 @@ -22616,7 +22623,7 @@ Time spent doing total step 40 -0.2057408800E+03 -0.50859E-08 0.12830E-07 50 -0.2057408800E+03 -0.76363E-09 0.20921E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:28 2011 <<< == Summary Of Results == @@ -22722,40 +22729,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.242655E+01 - main loop : 0.119648E+02 - epilogue : 0.301661E-01 - total : 0.144215E+02 - cputime/step: 0.117302E+00 ( 102 evalulations, 45 linesearches) + prologue : 0.242206E+01 + main loop : 0.126775E+02 + epilogue : 0.329442E-01 + total : 0.151325E+02 + cputime/step: 0.124290E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.102467E+00 0.100458E-02 - dot products : 0.198489E+01 0.194597E-01 - geodesic : 0.226070E+01 0.221637E-01 - ffm_dgemm : 0.386147E+00 0.378575E-02 - fmf_dgemm : 0.162591E+01 0.159403E-01 - m_diagonalize : 0.519288E-01 0.509105E-03 + FFTs : 0.109172E+00 0.107031E-02 + dot products : 0.211115E+01 0.206976E-01 + geodesic : 0.236182E+01 0.231551E-01 + ffm_dgemm : 0.389605E+00 0.381965E-02 + fmf_dgemm : 0.169799E+01 0.166470E-01 + m_diagonalize : 0.537663E-01 0.527120E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.280230E+00 0.274735E-02 - local pseudopotentials : 0.429153E-03 0.420739E-05 - non-local pseudopotentials : 0.250444E+01 0.245533E-01 - hartree potentials : 0.126915E-01 0.124426E-03 - ion-ion interaction : 0.146257E+01 0.143389E-01 - structure factors : 0.818968E-01 0.802910E-03 - phase factors : 0.610352E-04 0.598384E-06 - masking and packing : 0.382215E+00 0.374721E-02 - queue fft : 0.371530E+01 0.364245E-01 - queue fft (serial) : 0.202411E+01 0.198442E-01 - queue fft (message passing): 0.137951E+01 0.135246E-01 + exchange correlation : 0.279652E+00 0.274169E-02 + local pseudopotentials : 0.445843E-03 0.437101E-05 + non-local pseudopotentials : 0.277468E+01 0.272028E-01 + hartree potentials : 0.154965E-01 0.151926E-03 + ion-ion interaction : 0.146497E+01 0.143624E-01 + structure factors : 0.860801E-01 0.843922E-03 + phase factors : 0.607967E-04 0.596046E-06 + masking and packing : 0.354562E+00 0.347609E-02 + queue fft : 0.373207E+01 0.365889E-01 + queue fft (serial) : 0.198251E+01 0.194363E-01 + queue fft (message passing): 0.139578E+01 0.136841E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:28 2011 <<< -------- Step 22 @@ -22846,7 +22853,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:28 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -22934,12 +22941,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:47 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2057408800E+03 -0.37576E-09 0.46864E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:29 2011 <<< == Summary Of Results == @@ -23122,44 +23129,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.216546E+00 - main loop : 0.456804E+01 - epilogue : 0.310781E-01 - total : 0.481566E+01 - cputime/step: 0.114201E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221841E+00 + main loop : 0.458302E+01 + epilogue : 0.330801E-01 + total : 0.483795E+01 + cputime/step: 0.114576E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.271401E-01 0.678504E-02 - dot products : 0.233248E+00 0.583119E-01 - geodesic : 0.317481E-01 0.793701E-02 - ffm_dgemm : 0.941610E-02 0.235403E-02 - fmf_dgemm : 0.292497E-01 0.731242E-02 - m_diagonalize : 0.232816E-02 0.582039E-03 + FFTs : 0.287018E-01 0.717545E-02 + dot products : 0.235646E+00 0.589116E-01 + geodesic : 0.357001E-01 0.892502E-02 + ffm_dgemm : 0.102451E-01 0.256127E-02 + fmf_dgemm : 0.314419E-01 0.786048E-02 + m_diagonalize : 0.248814E-02 0.622034E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.109532E-01 0.273830E-02 - local pseudopotentials : 0.373483E-02 0.933707E-03 - non-local pseudopotentials : 0.395009E+00 0.987522E-01 - hartree potentials : 0.511169E-03 0.127792E-03 - ion-ion interaction : 0.122283E+01 0.305707E+00 - structure factors : 0.234029E-01 0.585073E-02 - phase factors : 0.648499E-04 0.162125E-04 - masking and packing : 0.376418E-01 0.941044E-02 - queue fft : 0.145924E+00 0.364811E-01 - queue fft (serial) : 0.786791E-01 0.196698E-01 - queue fft (message passing): 0.549552E-01 0.137388E-01 + exchange correlation : 0.109730E-01 0.274324E-02 + local pseudopotentials : 0.356698E-02 0.891745E-03 + non-local pseudopotentials : 0.396030E+00 0.990074E-01 + hartree potentials : 0.702620E-03 0.175655E-03 + ion-ion interaction : 0.122674E+01 0.306685E+00 + structure factors : 0.234325E-01 0.585812E-02 + phase factors : 0.898838E-04 0.224710E-04 + masking and packing : 0.398271E-01 0.995678E-02 + queue fft : 0.147471E+00 0.368677E-01 + queue fft (serial) : 0.776904E-01 0.194226E-01 + queue fft (message passing): 0.552387E-01 0.138097E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:51 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:33 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -205.74087997 -2.4D-01 1.29874 0.25623 0.01147 0.07174 1143.9 +@ 22 -205.74087997 -2.4D-01 1.29874 0.25623 0.01147 0.07174 1157.8 **************************************************** @@ -23177,7 +23184,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:33 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -23352,7 +23359,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:54 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2058919649E+03 -0.89083E-04 0.14375E-01 @@ -23361,7 +23368,7 @@ Time spent doing total step 40 -0.2058921276E+03 -0.55081E-08 0.10183E-07 50 -0.2058921276E+03 -0.65451E-09 0.17183E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:51 2011 <<< == Summary Of Results == @@ -23467,40 +23474,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.276658E+01 - main loop : 0.150013E+02 - epilogue : 0.340919E-01 - total : 0.178020E+02 - cputime/step: 0.145644E+00 ( 103 evalulations, 45 linesearches) + prologue : 0.276289E+01 + main loop : 0.153068E+02 + epilogue : 0.346441E-01 + total : 0.181043E+02 + cputime/step: 0.148609E+00 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.160128E+00 0.155464E-02 - dot products : 0.209278E+01 0.203182E-01 - geodesic : 0.228758E+01 0.222095E-01 - ffm_dgemm : 0.387673E+00 0.376382E-02 - fmf_dgemm : 0.161874E+01 0.157159E-01 - m_diagonalize : 0.522883E-01 0.507653E-03 + FFTs : 0.166624E+00 0.161771E-02 + dot products : 0.211607E+01 0.205444E-01 + geodesic : 0.234450E+01 0.227622E-01 + ffm_dgemm : 0.386469E+00 0.375213E-02 + fmf_dgemm : 0.166272E+01 0.161429E-01 + m_diagonalize : 0.533125E-01 0.517597E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.323132E+00 0.313720E-02 - local pseudopotentials : 0.437021E-03 0.424292E-05 - non-local pseudopotentials : 0.265068E+01 0.257348E-01 - hartree potentials : 0.134716E-01 0.130792E-03 - ion-ion interaction : 0.146425E+01 0.142160E-01 - structure factors : 0.884480E-01 0.858719E-03 - phase factors : 0.622272E-04 0.604148E-06 - masking and packing : 0.406865E+00 0.395014E-02 - queue fft : 0.636513E+01 0.617974E-01 - queue fft (serial) : 0.453872E+01 0.440652E-01 - queue fft (message passing): 0.149673E+01 0.145314E-01 + exchange correlation : 0.322900E+00 0.313495E-02 + local pseudopotentials : 0.447035E-03 0.434014E-05 + non-local pseudopotentials : 0.274775E+01 0.266772E-01 + hartree potentials : 0.144591E-01 0.140380E-03 + ion-ion interaction : 0.146618E+01 0.142348E-01 + structure factors : 0.905039E-01 0.878679E-03 + phase factors : 0.698566E-04 0.678220E-06 + masking and packing : 0.382774E+00 0.371625E-02 + queue fft : 0.638413E+01 0.619818E-01 + queue fft (serial) : 0.452901E+01 0.439710E-01 + queue fft (message passing): 0.150354E+01 0.145975E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:51 2011 <<< Line search: step= 1.00 grad=-1.1D-01 hess=-3.9D-02 energy= -205.892128 mode=negative new step= 2.00 predicted energy= -206.121187 @@ -23519,7 +23526,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:51 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -23632,7 +23639,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2060936219E+03 -0.88587E-04 0.15081E-01 @@ -23641,7 +23648,7 @@ Time spent doing total step 40 -0.2060937804E+03 -0.66135E-08 0.92645E-08 50 -0.2060937804E+03 -0.94078E-09 0.24099E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:09 2011 <<< == Summary Of Results == @@ -23747,40 +23754,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.276241E+01 - main loop : 0.152114E+02 - epilogue : 0.354838E-01 - total : 0.180093E+02 - cputime/step: 0.144871E+00 ( 105 evalulations, 46 linesearches) + prologue : 0.273758E+01 + main loop : 0.149442E+02 + epilogue : 0.354571E-01 + total : 0.177173E+02 + cputime/step: 0.142326E+00 ( 105 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.165007E+00 0.157149E-02 - dot products : 0.211911E+01 0.201820E-01 - geodesic : 0.231696E+01 0.220663E-01 - ffm_dgemm : 0.406328E+00 0.386979E-02 - fmf_dgemm : 0.166774E+01 0.158833E-01 - m_diagonalize : 0.529952E-01 0.504716E-03 + FFTs : 0.169488E+00 0.161417E-02 + dot products : 0.196503E+01 0.187145E-01 + geodesic : 0.229853E+01 0.218907E-01 + ffm_dgemm : 0.395122E+00 0.376306E-02 + fmf_dgemm : 0.163791E+01 0.155992E-01 + m_diagonalize : 0.528221E-01 0.503068E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329585E+00 0.313891E-02 - local pseudopotentials : 0.478983E-03 0.456174E-05 - non-local pseudopotentials : 0.265297E+01 0.252664E-01 - hartree potentials : 0.129468E-01 0.123303E-03 - ion-ion interaction : 0.146387E+01 0.139416E-01 - structure factors : 0.885992E-01 0.843802E-03 - phase factors : 0.519753E-04 0.495002E-06 - masking and packing : 0.439364E+00 0.418442E-02 - queue fft : 0.649651E+01 0.618716E-01 - queue fft (serial) : 0.461577E+01 0.439598E-01 - queue fft (message passing): 0.155255E+01 0.147862E-01 + exchange correlation : 0.328779E+00 0.313123E-02 + local pseudopotentials : 0.472069E-03 0.449589E-05 + non-local pseudopotentials : 0.236344E+01 0.225090E-01 + hartree potentials : 0.129712E-01 0.123535E-03 + ion-ion interaction : 0.146563E+01 0.139583E-01 + structure factors : 0.821609E-01 0.782485E-03 + phase factors : 0.641346E-04 0.610806E-06 + masking and packing : 0.384373E+00 0.366069E-02 + queue fft : 0.640242E+01 0.609754E-01 + queue fft (serial) : 0.459650E+01 0.437762E-01 + queue fft (message passing): 0.145862E+01 0.138916E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:09 2011 <<< -------- Step 23 @@ -23871,7 +23878,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:09 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -23959,12 +23966,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2060937804E+03 -0.38731E-09 0.47904E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:10 2011 <<< == Summary Of Results == @@ -24147,44 +24154,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220912E+00 - main loop : 0.506722E+01 - epilogue : 0.327730E-01 - total : 0.532091E+01 - cputime/step: 0.126681E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223457E+00 + main loop : 0.501582E+01 + epilogue : 0.365651E-01 + total : 0.527584E+01 + cputime/step: 0.125395E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.437081E-01 0.109270E-01 - dot products : 0.241679E+00 0.604198E-01 - geodesic : 0.332203E-01 0.830507E-02 - ffm_dgemm : 0.978684E-02 0.244671E-02 - fmf_dgemm : 0.296509E-01 0.741273E-02 - m_diagonalize : 0.241399E-02 0.603497E-03 + FFTs : 0.450685E-01 0.112671E-01 + dot products : 0.226019E+00 0.565047E-01 + geodesic : 0.316279E-01 0.790697E-02 + ffm_dgemm : 0.985312E-02 0.246328E-02 + fmf_dgemm : 0.285699E-01 0.714248E-02 + m_diagonalize : 0.239182E-02 0.597954E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125329E-01 0.313324E-02 - local pseudopotentials : 0.358987E-02 0.897467E-03 - non-local pseudopotentials : 0.406893E+00 0.101723E+00 - hartree potentials : 0.577211E-03 0.144303E-03 - ion-ion interaction : 0.122314E+01 0.305784E+00 - structure factors : 0.243936E-01 0.609839E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.401013E-01 0.100253E-01 - queue fft : 0.247743E+00 0.619358E-01 - queue fft (serial) : 0.174394E+00 0.435986E-01 - queue fft (message passing): 0.602915E-01 0.150729E-01 + exchange correlation : 0.125520E-01 0.313801E-02 + local pseudopotentials : 0.364900E-02 0.912249E-03 + non-local pseudopotentials : 0.370497E+00 0.926243E-01 + hartree potentials : 0.529051E-03 0.132263E-03 + ion-ion interaction : 0.122732E+01 0.306830E+00 + structure factors : 0.232580E-01 0.581449E-02 + phase factors : 0.638962E-04 0.159740E-04 + masking and packing : 0.426042E-01 0.106511E-01 + queue fft : 0.243875E+00 0.609688E-01 + queue fft (serial) : 0.175025E+00 0.437562E-01 + queue fft (message passing): 0.537786E-01 0.134447E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:14 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -206.09378044 -3.5D-01 1.08565 0.24214 0.01707 0.09969 1185.1 +@ 23 -206.09378044 -3.5D-01 1.08565 0.24214 0.01707 0.09969 1199.0 **************************************************** @@ -24202,7 +24209,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:14 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -24315,7 +24322,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2063051423E+03 -0.10207E-03 0.21054E-01 @@ -24324,7 +24331,7 @@ Time spent doing total step 40 -0.2063053421E+03 -0.12011E-07 0.23492E-07 50 -0.2063053421E+03 -0.79929E-09 0.76243E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:34 2011 <<< == Summary Of Results == @@ -24430,40 +24437,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274011E+01 - main loop : 0.156930E+02 - epilogue : 0.329711E-01 - total : 0.184660E+02 - cputime/step: 0.146663E+00 ( 107 evalulations, 47 linesearches) + prologue : 0.273585E+01 + main loop : 0.165822E+02 + epilogue : 0.344570E-01 + total : 0.193525E+02 + cputime/step: 0.154974E+00 ( 107 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.167727E+00 0.156754E-02 - dot products : 0.226442E+01 0.211628E-01 - geodesic : 0.252859E+01 0.236317E-01 - ffm_dgemm : 0.421647E+00 0.394062E-02 - fmf_dgemm : 0.175369E+01 0.163896E-01 - m_diagonalize : 0.539017E-01 0.503754E-03 + FFTs : 0.173118E+00 0.161793E-02 + dot products : 0.244717E+01 0.228707E-01 + geodesic : 0.265457E+01 0.248090E-01 + ffm_dgemm : 0.426671E+00 0.398758E-02 + fmf_dgemm : 0.184397E+01 0.172334E-01 + m_diagonalize : 0.554357E-01 0.518090E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335696E+00 0.313735E-02 - local pseudopotentials : 0.466108E-03 0.435615E-05 - non-local pseudopotentials : 0.278869E+01 0.260625E-01 - hartree potentials : 0.135069E-01 0.126233E-03 - ion-ion interaction : 0.146522E+01 0.136936E-01 - structure factors : 0.910330E-01 0.850776E-03 - phase factors : 0.698566E-04 0.652866E-06 - masking and packing : 0.440699E+00 0.411868E-02 - queue fft : 0.659176E+01 0.616053E-01 - queue fft (serial) : 0.470257E+01 0.439493E-01 - queue fft (message passing): 0.154199E+01 0.144111E-01 + exchange correlation : 0.334687E+00 0.312792E-02 + local pseudopotentials : 0.471830E-03 0.440963E-05 + non-local pseudopotentials : 0.318834E+01 0.297976E-01 + hartree potentials : 0.164325E-01 0.153575E-03 + ion-ion interaction : 0.146730E+01 0.137130E-01 + structure factors : 0.960624E-01 0.897780E-03 + phase factors : 0.739098E-04 0.690745E-06 + masking and packing : 0.402840E+00 0.376486E-02 + queue fft : 0.665972E+01 0.622403E-01 + queue fft (serial) : 0.470385E+01 0.439612E-01 + queue fft (message passing): 0.157089E+01 0.146812E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:51 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:34 2011 <<< Line search: step= 1.00 grad=-1.5D-01 hess=-6.4D-02 energy= -206.305342 mode=negative new step= 2.00 predicted energy= -206.645377 @@ -24482,7 +24489,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:34 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -24595,7 +24602,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:54 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2065427744E+03 -0.10769E-03 0.21672E-01 @@ -24604,7 +24611,7 @@ Time spent doing total step 40 -0.2065429971E+03 -0.11103E-07 0.22388E-07 50 -0.2065429971E+03 -0.92028E-09 0.83435E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:53 2011 <<< == Summary Of Results == @@ -24710,40 +24717,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274150E+01 - main loop : 0.161968E+02 - epilogue : 0.327878E-01 - total : 0.189711E+02 - cputime/step: 0.149970E+00 ( 108 evalulations, 47 linesearches) + prologue : 0.274023E+01 + main loop : 0.170868E+02 + epilogue : 0.350730E-01 + total : 0.198621E+02 + cputime/step: 0.158211E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.171138E+00 0.158461E-02 - dot products : 0.229636E+01 0.212626E-01 - geodesic : 0.255162E+01 0.236262E-01 - ffm_dgemm : 0.432060E+00 0.400055E-02 - fmf_dgemm : 0.182729E+01 0.169193E-01 - m_diagonalize : 0.537477E-01 0.497663E-03 + FFTs : 0.176727E+00 0.163636E-02 + dot products : 0.251999E+01 0.233332E-01 + geodesic : 0.265951E+01 0.246251E-01 + ffm_dgemm : 0.432137E+00 0.400126E-02 + fmf_dgemm : 0.190119E+01 0.176036E-01 + m_diagonalize : 0.550706E-01 0.509913E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.338952E+00 0.313844E-02 - local pseudopotentials : 0.460863E-03 0.426725E-05 - non-local pseudopotentials : 0.293419E+01 0.271685E-01 - hartree potentials : 0.144064E-01 0.133393E-03 - ion-ion interaction : 0.146683E+01 0.135817E-01 - structure factors : 0.910432E-01 0.842993E-03 - phase factors : 0.631809E-04 0.585009E-06 - masking and packing : 0.456832E+00 0.422993E-02 - queue fft : 0.687289E+01 0.636379E-01 - queue fft (serial) : 0.485134E+01 0.449199E-01 - queue fft (message passing): 0.166803E+01 0.154447E-01 + exchange correlation : 0.337604E+00 0.312596E-02 + local pseudopotentials : 0.468016E-03 0.433348E-05 + non-local pseudopotentials : 0.340778E+01 0.315535E-01 + hartree potentials : 0.170305E-01 0.157690E-03 + ion-ion interaction : 0.146856E+01 0.135978E-01 + structure factors : 0.965295E-01 0.893792E-03 + phase factors : 0.669956E-04 0.620330E-06 + masking and packing : 0.412214E+00 0.381680E-02 + queue fft : 0.693804E+01 0.642411E-01 + queue fft (serial) : 0.485977E+01 0.449979E-01 + queue fft (message passing): 0.168806E+01 0.156302E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:10 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:54 2011 <<< -------- Step 24 @@ -24834,7 +24841,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:10 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:54 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -24922,12 +24929,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:10 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2065429971E+03 -0.43944E-09 0.61591E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:55 2011 <<< == Summary Of Results == @@ -25110,44 +25117,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.219342E+00 - main loop : 0.507470E+01 - epilogue : 0.324831E-01 - total : 0.532653E+01 - cputime/step: 0.126868E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221995E+00 + main loop : 0.513086E+01 + epilogue : 0.353448E-01 + total : 0.538820E+01 + cputime/step: 0.128271E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.431111E-01 0.107778E-01 - dot products : 0.241680E+00 0.604199E-01 - geodesic : 0.338109E-01 0.845271E-02 - ffm_dgemm : 0.104992E-01 0.262481E-02 - fmf_dgemm : 0.308008E-01 0.770020E-02 - m_diagonalize : 0.246382E-02 0.615954E-03 + FFTs : 0.453150E-01 0.113288E-01 + dot products : 0.259339E+00 0.648347E-01 + geodesic : 0.392399E-01 0.980997E-02 + ffm_dgemm : 0.107639E-01 0.269097E-02 + fmf_dgemm : 0.352471E-01 0.881177E-02 + m_diagonalize : 0.265408E-02 0.663519E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125430E-01 0.313574E-02 - local pseudopotentials : 0.374985E-02 0.937462E-03 - non-local pseudopotentials : 0.402356E+00 0.100589E+00 - hartree potentials : 0.583887E-03 0.145972E-03 - ion-ion interaction : 0.122736E+01 0.306840E+00 - structure factors : 0.245302E-01 0.613254E-02 - phase factors : 0.567436E-04 0.141859E-04 - masking and packing : 0.403836E-01 0.100959E-01 - queue fft : 0.251832E+00 0.629579E-01 - queue fft (serial) : 0.180224E+00 0.450560E-01 - queue fft (message passing): 0.592818E-01 0.148205E-01 + exchange correlation : 0.125217E-01 0.313044E-02 + local pseudopotentials : 0.395465E-02 0.988662E-03 + non-local pseudopotentials : 0.444444E+00 0.111111E+00 + hartree potentials : 0.646591E-03 0.161648E-03 + ion-ion interaction : 0.122965E+01 0.307411E+00 + structure factors : 0.251250E-01 0.628126E-02 + phase factors : 0.672340E-04 0.168085E-04 + masking and packing : 0.421436E-01 0.105359E-01 + queue fft : 0.259127E+00 0.647818E-01 + queue fft (serial) : 0.179446E+00 0.448614E-01 + queue fft (message passing): 0.645947E-01 0.161487E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:59 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -206.54299710 -4.5D-01 0.75275 0.21437 0.02572 0.17214 1227.8 +@ 24 -206.54299710 -4.5D-01 0.75275 0.21437 0.02572 0.17214 1243.6 **************************************************** @@ -25165,7 +25172,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:59 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -25278,7 +25285,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2068145733E+03 -0.27611E-03 0.40346E-01 @@ -25288,7 +25295,7 @@ Time spent doing total step 50 -0.2068151116E+03 -0.42703E-09 0.14113E-08 60 -0.2068151116E+03 -0.11267E-09 0.16147E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:36 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:19 2011 <<< == Summary Of Results == @@ -25394,40 +25401,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274196E+01 - main loop : 0.183243E+02 - epilogue : 0.368450E-01 - total : 0.211031E+02 - cputime/step: 0.155291E+00 ( 118 evalulations, 51 linesearches) + prologue : 0.273781E+01 + main loop : 0.176400E+02 + epilogue : 0.355740E-01 + total : 0.204134E+02 + cputime/step: 0.149491E+00 ( 118 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.188312E+00 0.159586E-02 - dot products : 0.268936E+01 0.227912E-01 - geodesic : 0.288398E+01 0.244405E-01 - ffm_dgemm : 0.479249E+00 0.406143E-02 - fmf_dgemm : 0.202650E+01 0.171738E-01 - m_diagonalize : 0.587418E-01 0.497812E-03 + FFTs : 0.193846E+00 0.164276E-02 + dot products : 0.237758E+01 0.201490E-01 + geodesic : 0.281582E+01 0.238629E-01 + ffm_dgemm : 0.470781E+00 0.398967E-02 + fmf_dgemm : 0.195196E+01 0.165420E-01 + m_diagonalize : 0.586922E-01 0.497392E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.369938E+00 0.313507E-02 - local pseudopotentials : 0.452042E-03 0.383086E-05 - non-local pseudopotentials : 0.348170E+01 0.295059E-01 - hartree potentials : 0.157659E-01 0.133609E-03 - ion-ion interaction : 0.176170E+01 0.149297E-01 - structure factors : 0.110036E+00 0.932506E-03 - phase factors : 0.607967E-04 0.515227E-06 - masking and packing : 0.489120E+00 0.414508E-02 - queue fft : 0.752759E+01 0.637931E-01 - queue fft (serial) : 0.533610E+01 0.452212E-01 - queue fft (message passing): 0.181701E+01 0.153984E-01 + exchange correlation : 0.368861E+00 0.312594E-02 + local pseudopotentials : 0.472069E-03 0.400058E-05 + non-local pseudopotentials : 0.283044E+01 0.239868E-01 + hartree potentials : 0.150840E-01 0.127831E-03 + ion-ion interaction : 0.176486E+01 0.149565E-01 + structure factors : 0.100121E+00 0.848487E-03 + phase factors : 0.648499E-04 0.549575E-06 + masking and packing : 0.442788E+00 0.375244E-02 + queue fft : 0.743106E+01 0.629751E-01 + queue fft (serial) : 0.530930E+01 0.449941E-01 + queue fft (message passing): 0.173172E+01 0.146756E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:36 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:19 2011 <<< Line search: step= 1.00 grad=-1.5D-01 hess=-1.3D-01 energy= -206.815112 mode=negative new step= 2.00 predicted energy= -207.339899 @@ -25446,7 +25453,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:36 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -25559,7 +25566,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2070593686E+03 -0.28244E-03 0.40914E-01 @@ -25569,7 +25576,7 @@ Time spent doing total step 50 -0.2070599214E+03 -0.67251E-09 0.16552E-08 60 -0.2070599214E+03 -0.31282E-09 0.28422E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:57 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:42 2011 <<< == Summary Of Results == @@ -25675,40 +25682,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274178E+01 - main loop : 0.184390E+02 - epilogue : 0.328441E-01 - total : 0.212136E+02 - cputime/step: 0.156263E+00 ( 118 evalulations, 51 linesearches) + prologue : 0.273677E+01 + main loop : 0.195921E+02 + epilogue : 0.341120E-01 + total : 0.223630E+02 + cputime/step: 0.166034E+00 ( 118 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.187861E+00 0.159204E-02 - dot products : 0.280502E+01 0.237713E-01 - geodesic : 0.292069E+01 0.247516E-01 - ffm_dgemm : 0.497829E+00 0.421889E-02 - fmf_dgemm : 0.203610E+01 0.172551E-01 - m_diagonalize : 0.585511E-01 0.496196E-03 + FFTs : 0.193063E+00 0.163613E-02 + dot products : 0.315728E+01 0.267566E-01 + geodesic : 0.307726E+01 0.260784E-01 + ffm_dgemm : 0.502526E+00 0.425870E-02 + fmf_dgemm : 0.214203E+01 0.181528E-01 + m_diagonalize : 0.606399E-01 0.513897E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.369484E+00 0.313122E-02 - local pseudopotentials : 0.480890E-03 0.407534E-05 - non-local pseudopotentials : 0.348300E+01 0.295169E-01 - hartree potentials : 0.161221E-01 0.136628E-03 - ion-ion interaction : 0.176362E+01 0.149459E-01 - structure factors : 0.117283E+00 0.993921E-03 - phase factors : 0.672340E-04 0.569780E-06 - masking and packing : 0.499468E+00 0.423278E-02 - queue fft : 0.757095E+01 0.641606E-01 - queue fft (serial) : 0.535473E+01 0.453791E-01 - queue fft (message passing): 0.183806E+01 0.155768E-01 + exchange correlation : 0.369590E+00 0.313212E-02 + local pseudopotentials : 0.519991E-03 0.440670E-05 + non-local pseudopotentials : 0.406542E+01 0.344527E-01 + hartree potentials : 0.183172E-01 0.155231E-03 + ion-ion interaction : 0.176733E+01 0.149774E-01 + structure factors : 0.125321E+00 0.106204E-02 + phase factors : 0.708103E-04 0.600087E-06 + masking and packing : 0.481472E+00 0.408027E-02 + queue fft : 0.773503E+01 0.655511E-01 + queue fft (serial) : 0.537274E+01 0.455317E-01 + queue fft (message passing): 0.194439E+01 0.164779E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:57 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:42 2011 <<< -------- Step 25 @@ -25799,7 +25806,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:42 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -25887,12 +25894,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:58 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:42 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2070599214E+03 -0.19902E-09 0.21444E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:43 2011 <<< == Summary Of Results == @@ -26075,44 +26082,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.219512E+00 - main loop : 0.512236E+01 - epilogue : 0.366421E-01 - total : 0.537852E+01 - cputime/step: 0.128059E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222252E+00 + main loop : 0.512127E+01 + epilogue : 0.348191E-01 + total : 0.537834E+01 + cputime/step: 0.128032E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.435007E-01 0.108752E-01 - dot products : 0.259243E+00 0.648106E-01 - geodesic : 0.356779E-01 0.891948E-02 - ffm_dgemm : 0.114522E-01 0.286305E-02 - fmf_dgemm : 0.329151E-01 0.822878E-02 - m_diagonalize : 0.243497E-02 0.608742E-03 + FFTs : 0.443943E-01 0.110986E-01 + dot products : 0.262248E+00 0.655620E-01 + geodesic : 0.362351E-01 0.905877E-02 + ffm_dgemm : 0.107651E-01 0.269127E-02 + fmf_dgemm : 0.330048E-01 0.825119E-02 + m_diagonalize : 0.243378E-02 0.608444E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125773E-01 0.314432E-02 - local pseudopotentials : 0.410295E-02 0.102574E-02 - non-local pseudopotentials : 0.426997E+00 0.106749E+00 - hartree potentials : 0.560999E-03 0.140250E-03 - ion-ion interaction : 0.123273E+01 0.308181E+00 - structure factors : 0.263600E-01 0.659001E-02 - phase factors : 0.581741E-04 0.145435E-04 - masking and packing : 0.421002E-01 0.105250E-01 - queue fft : 0.252717E+00 0.631792E-01 - queue fft (serial) : 0.181045E+00 0.452613E-01 - queue fft (message passing): 0.597169E-01 0.149292E-01 + exchange correlation : 0.125389E-01 0.313473E-02 + local pseudopotentials : 0.380898E-02 0.952244E-03 + non-local pseudopotentials : 0.443092E+00 0.110773E+00 + hartree potentials : 0.576973E-03 0.144243E-03 + ion-ion interaction : 0.123602E+01 0.309006E+00 + structure factors : 0.263293E-01 0.658232E-02 + phase factors : 0.600815E-04 0.150204E-04 + masking and packing : 0.413518E-01 0.103379E-01 + queue fft : 0.250623E+00 0.626559E-01 + queue fft (serial) : 0.180404E+00 0.451010E-01 + queue fft (message passing): 0.573409E-01 0.143352E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:47 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -207.05992139 -5.2D-01 0.49999 0.23627 0.03329 0.23786 1275.6 +@ 25 -207.05992139 -5.2D-01 0.49999 0.23627 0.03329 0.23786 1291.8 **************************************************** @@ -26130,7 +26137,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:47 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -26243,7 +26250,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2073052971E+03 -0.31227E-03 0.52935E-01 @@ -26253,7 +26260,7 @@ Time spent doing total step 50 -0.2073059236E+03 -0.82473E-09 0.16601E-08 60 -0.2073059236E+03 -0.64524E-09 0.40983E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:25 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:09 2011 <<< == Summary Of Results == @@ -26359,40 +26366,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.275050E+01 - main loop : 0.192725E+02 - epilogue : 0.339870E-01 - total : 0.220570E+02 - cputime/step: 0.160604E+00 ( 120 evalulations, 51 linesearches) + prologue : 0.273589E+01 + main loop : 0.194720E+02 + epilogue : 0.350032E-01 + total : 0.222429E+02 + cputime/step: 0.162267E+00 ( 120 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.190977E+00 0.159147E-02 - dot products : 0.299541E+01 0.249617E-01 - geodesic : 0.307415E+01 0.256179E-01 - ffm_dgemm : 0.514968E+00 0.429140E-02 - fmf_dgemm : 0.220281E+01 0.183568E-01 - m_diagonalize : 0.585005E-01 0.487504E-03 + FFTs : 0.198905E+00 0.165755E-02 + dot products : 0.295204E+01 0.246003E-01 + geodesic : 0.311056E+01 0.259213E-01 + ffm_dgemm : 0.512435E+00 0.427030E-02 + fmf_dgemm : 0.223343E+01 0.186119E-01 + m_diagonalize : 0.591114E-01 0.492595E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.376018E+00 0.313348E-02 - local pseudopotentials : 0.506878E-03 0.422398E-05 - non-local pseudopotentials : 0.388756E+01 0.323963E-01 - hartree potentials : 0.163088E-01 0.135907E-03 - ion-ion interaction : 0.176630E+01 0.147192E-01 - structure factors : 0.119171E+00 0.993095E-03 - phase factors : 0.610352E-04 0.508626E-06 - masking and packing : 0.505686E+00 0.421405E-02 - queue fft : 0.772181E+01 0.643484E-01 - queue fft (serial) : 0.545055E+01 0.454212E-01 - queue fft (message passing): 0.188464E+01 0.157053E-01 + exchange correlation : 0.375447E+00 0.312873E-02 + local pseudopotentials : 0.504971E-03 0.420809E-05 + non-local pseudopotentials : 0.392413E+01 0.327011E-01 + hartree potentials : 0.182471E-01 0.152059E-03 + ion-ion interaction : 0.176920E+01 0.147433E-01 + structure factors : 0.116535E+00 0.971127E-03 + phase factors : 0.798702E-04 0.665585E-06 + masking and packing : 0.466288E+00 0.388573E-02 + queue fft : 0.771767E+01 0.643139E-01 + queue fft (serial) : 0.543929E+01 0.453274E-01 + queue fft (message passing): 0.187376E+01 0.156146E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:25 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:09 2011 <<< Line search: step= 1.00 grad=-1.2D-01 hess=-1.3D-01 energy= -207.305924 mode=negative new step= 2.00 predicted energy= -207.808961 @@ -26411,7 +26418,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:25 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:09 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -26524,7 +26531,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:12 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2075357796E+03 -0.32216E-03 0.52337E-01 @@ -26534,7 +26541,7 @@ Time spent doing total step 50 -0.2075364199E+03 -0.62361E-09 0.15345E-08 60 -0.2075364199E+03 -0.60281E-09 0.34127E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:32 2011 <<< == Summary Of Results == @@ -26640,40 +26647,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274651E+01 - main loop : 0.190055E+02 - epilogue : 0.368960E-01 - total : 0.217889E+02 - cputime/step: 0.163840E+00 ( 116 evalulations, 51 linesearches) + prologue : 0.273433E+01 + main loop : 0.198386E+02 + epilogue : 0.353169E-01 + total : 0.226082E+02 + cputime/step: 0.171022E+00 ( 116 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.184988E+00 0.159472E-02 - dot products : 0.306586E+01 0.264298E-01 - geodesic : 0.314827E+01 0.271403E-01 - ffm_dgemm : 0.533485E+00 0.459901E-02 - fmf_dgemm : 0.220357E+01 0.189963E-01 - m_diagonalize : 0.586133E-01 0.505287E-03 + FFTs : 0.191847E+00 0.165385E-02 + dot products : 0.324236E+01 0.279514E-01 + geodesic : 0.328004E+01 0.282762E-01 + ffm_dgemm : 0.535016E+00 0.461221E-02 + fmf_dgemm : 0.231703E+01 0.199744E-01 + m_diagonalize : 0.601161E-01 0.518242E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.363543E+00 0.313399E-02 - local pseudopotentials : 0.500917E-03 0.431825E-05 - non-local pseudopotentials : 0.383088E+01 0.330248E-01 - hartree potentials : 0.163803E-01 0.141210E-03 - ion-ion interaction : 0.176846E+01 0.152453E-01 - structure factors : 0.124242E+00 0.107105E-02 - phase factors : 0.560284E-04 0.483003E-06 - masking and packing : 0.490298E+00 0.422670E-02 - queue fft : 0.749732E+01 0.646321E-01 - queue fft (serial) : 0.529228E+01 0.456231E-01 - queue fft (message passing): 0.182852E+01 0.157631E-01 + exchange correlation : 0.363014E+00 0.312943E-02 + local pseudopotentials : 0.535965E-03 0.462039E-05 + non-local pseudopotentials : 0.428610E+01 0.369491E-01 + hartree potentials : 0.193512E-01 0.166821E-03 + ion-ion interaction : 0.177163E+01 0.152726E-01 + structure factors : 0.132765E+00 0.114453E-02 + phase factors : 0.658035E-04 0.567272E-06 + masking and packing : 0.458248E+00 0.395041E-02 + queue fft : 0.752401E+01 0.648621E-01 + queue fft (serial) : 0.526953E+01 0.454270E-01 + queue fft (message passing): 0.185579E+01 0.159982E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:32 2011 <<< -------- Step 26 @@ -26764,7 +26771,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:32 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -26852,12 +26859,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:47 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2075364199E+03 -0.25466E-09 0.30964E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:33 2011 <<< == Summary Of Results == @@ -27040,44 +27047,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.222257E+00 - main loop : 0.516758E+01 - epilogue : 0.365710E-01 - total : 0.542641E+01 - cputime/step: 0.129190E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222477E+00 + main loop : 0.520235E+01 + epilogue : 0.358479E-01 + total : 0.546068E+01 + cputime/step: 0.130059E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.441802E-01 0.110450E-01 - dot products : 0.273765E+00 0.684412E-01 - geodesic : 0.383408E-01 0.958520E-02 - ffm_dgemm : 0.119271E-01 0.298178E-02 - fmf_dgemm : 0.351007E-01 0.877517E-02 - m_diagonalize : 0.240397E-02 0.600994E-03 + FFTs : 0.450115E-01 0.112529E-01 + dot products : 0.295250E+00 0.738125E-01 + geodesic : 0.412180E-01 0.103045E-01 + ffm_dgemm : 0.121500E-01 0.303751E-02 + fmf_dgemm : 0.382626E-01 0.956565E-02 + m_diagonalize : 0.245094E-02 0.612736E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125229E-01 0.313073E-02 - local pseudopotentials : 0.450087E-02 0.112522E-02 - non-local pseudopotentials : 0.456172E+00 0.114043E+00 - hartree potentials : 0.554323E-03 0.138581E-03 - ion-ion interaction : 0.123793E+01 0.309482E+00 - structure factors : 0.280614E-01 0.701535E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.439332E-01 0.109833E-01 - queue fft : 0.257622E+00 0.644056E-01 - queue fft (serial) : 0.182126E+00 0.455316E-01 - queue fft (message passing): 0.624189E-01 0.156047E-01 + exchange correlation : 0.125217E-01 0.313044E-02 + local pseudopotentials : 0.411773E-02 0.102943E-02 + non-local pseudopotentials : 0.496683E+00 0.124171E+00 + hartree potentials : 0.697374E-03 0.174344E-03 + ion-ion interaction : 0.124016E+01 0.310040E+00 + structure factors : 0.281529E-01 0.703824E-02 + phase factors : 0.772476E-04 0.193119E-04 + masking and packing : 0.425231E-01 0.106308E-01 + queue fft : 0.262094E+00 0.655236E-01 + queue fft (serial) : 0.181679E+00 0.454198E-01 + queue fft (message passing): 0.664392E-01 0.166098E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:37 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -207.53641985 -4.8D-01 0.45879 0.24703 0.03672 0.26777 1324.8 +@ 26 -207.53641985 -4.8D-01 0.45879 0.24703 0.03672 0.26777 1342.1 **************************************************** @@ -27095,7 +27102,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -27208,7 +27215,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:40 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2077113124E+03 -0.34959E-03 0.58445E-01 @@ -27218,7 +27225,7 @@ Time spent doing total step 50 -0.2077120394E+03 -0.52785E-09 0.13434E-08 60 -0.2077120394E+03 -0.36817E-09 0.14542E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:00 2011 <<< == Summary Of Results == @@ -27324,40 +27331,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.276150E+01 - main loop : 0.195494E+02 - epilogue : 0.334940E-01 - total : 0.223444E+02 - cputime/step: 0.167089E+00 ( 117 evalulations, 51 linesearches) + prologue : 0.273565E+01 + main loop : 0.198969E+02 + epilogue : 0.349941E-01 + total : 0.226675E+02 + cputime/step: 0.170059E+00 ( 117 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.186728E+00 0.159596E-02 - dot products : 0.325541E+01 0.278240E-01 - geodesic : 0.327878E+01 0.280238E-01 - ffm_dgemm : 0.546052E+00 0.466711E-02 - fmf_dgemm : 0.228384E+01 0.195200E-01 - m_diagonalize : 0.584633E-01 0.499687E-03 + FFTs : 0.191833E+00 0.163960E-02 + dot products : 0.327129E+01 0.279598E-01 + geodesic : 0.334992E+01 0.286318E-01 + ffm_dgemm : 0.543648E+00 0.464656E-02 + fmf_dgemm : 0.235424E+01 0.201217E-01 + m_diagonalize : 0.591919E-01 0.505914E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.366184E+00 0.312977E-02 - local pseudopotentials : 0.550985E-03 0.470928E-05 - non-local pseudopotentials : 0.409049E+01 0.349614E-01 - hartree potentials : 0.170493E-01 0.145721E-03 - ion-ion interaction : 0.177088E+01 0.151357E-01 - structure factors : 0.128313E+00 0.109669E-02 - phase factors : 0.541210E-04 0.462573E-06 - masking and packing : 0.494050E+00 0.422265E-02 - queue fft : 0.756135E+01 0.646269E-01 - queue fft (serial) : 0.532248E+01 0.454913E-01 - queue fft (message passing): 0.185265E+01 0.158347E-01 + exchange correlation : 0.366051E+00 0.312864E-02 + local pseudopotentials : 0.524044E-03 0.447901E-05 + non-local pseudopotentials : 0.428795E+01 0.366492E-01 + hartree potentials : 0.193081E-01 0.165026E-03 + ion-ion interaction : 0.177306E+01 0.151544E-01 + structure factors : 0.128045E+00 0.109440E-02 + phase factors : 0.689030E-04 0.588914E-06 + masking and packing : 0.459398E+00 0.392648E-02 + queue fft : 0.754841E+01 0.645163E-01 + queue fft (serial) : 0.531177E+01 0.453997E-01 + queue fft (message passing): 0.183812E+01 0.157104E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:00 2011 <<< Line search: step= 1.00 grad=-6.7D-02 hess=-1.1D-01 energy= -207.712039 mode=negative new step= 2.00 predicted energy= -208.105656 @@ -27376,7 +27383,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:00 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -27489,7 +27496,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2078229480E+03 -0.33740E-03 0.57356E-01 @@ -27499,7 +27506,7 @@ Time spent doing total step 50 -0.2078236460E+03 -0.66906E-09 0.17126E-08 60 -0.2078236460E+03 -0.30687E-09 0.20980E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:23 2011 <<< == Summary Of Results == @@ -27605,40 +27612,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.273933E+01 - main loop : 0.197773E+02 - epilogue : 0.334249E-01 - total : 0.225501E+02 - cputime/step: 0.167605E+00 ( 118 evalulations, 51 linesearches) + prologue : 0.273421E+01 + main loop : 0.204470E+02 + epilogue : 0.345728E-01 + total : 0.232157E+02 + cputime/step: 0.173279E+00 ( 118 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.187382E+00 0.158798E-02 - dot products : 0.334653E+01 0.283605E-01 - geodesic : 0.329530E+01 0.279262E-01 - ffm_dgemm : 0.555395E+00 0.470674E-02 - fmf_dgemm : 0.230115E+01 0.195013E-01 - m_diagonalize : 0.583646E-01 0.494616E-03 + FFTs : 0.194615E+00 0.164928E-02 + dot products : 0.352084E+01 0.298376E-01 + geodesic : 0.344136E+01 0.291640E-01 + ffm_dgemm : 0.560192E+00 0.474739E-02 + fmf_dgemm : 0.239975E+01 0.203368E-01 + m_diagonalize : 0.597198E-01 0.506100E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.369723E+00 0.313324E-02 - local pseudopotentials : 0.510931E-03 0.432992E-05 - non-local pseudopotentials : 0.419847E+01 0.355803E-01 - hartree potentials : 0.171564E-01 0.145393E-03 - ion-ion interaction : 0.177205E+01 0.150174E-01 - structure factors : 0.133718E+00 0.113321E-02 - phase factors : 0.588894E-04 0.499063E-06 - masking and packing : 0.504851E+00 0.427840E-02 - queue fft : 0.759441E+01 0.643594E-01 - queue fft (serial) : 0.536508E+01 0.454668E-01 - queue fft (message passing): 0.184281E+01 0.156170E-01 + exchange correlation : 0.368839E+00 0.312575E-02 + local pseudopotentials : 0.528812E-03 0.448146E-05 + non-local pseudopotentials : 0.442353E+01 0.374876E-01 + hartree potentials : 0.188186E-01 0.159480E-03 + ion-ion interaction : 0.177497E+01 0.150421E-01 + structure factors : 0.133999E+00 0.113559E-02 + phase factors : 0.698566E-04 0.592005E-06 + masking and packing : 0.487784E+00 0.413377E-02 + queue fft : 0.767706E+01 0.650598E-01 + queue fft (serial) : 0.538443E+01 0.456308E-01 + queue fft (message passing): 0.188272E+01 0.159553E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:23 2011 <<< -------- Step 27 @@ -27729,7 +27736,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:23 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -27817,12 +27824,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:24 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2078236460E+03 -0.18194E-09 0.19226E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:13:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:25 2011 <<< == Summary Of Results == @@ -28005,44 +28012,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220868E+00 - main loop : 0.521348E+01 - epilogue : 0.328469E-01 - total : 0.546719E+01 - cputime/step: 0.130337E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223225E+00 + main loop : 0.534029E+01 + epilogue : 0.331850E-01 + total : 0.559670E+01 + cputime/step: 0.133507E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.436265E-01 0.109066E-01 - dot products : 0.307390E+00 0.768474E-01 - geodesic : 0.406740E-01 0.101685E-01 - ffm_dgemm : 0.124040E-01 0.310099E-02 - fmf_dgemm : 0.371485E-01 0.928712E-02 - m_diagonalize : 0.227404E-02 0.568509E-03 + FFTs : 0.448062E-01 0.112016E-01 + dot products : 0.384582E+00 0.961456E-01 + geodesic : 0.455291E-01 0.113823E-01 + ffm_dgemm : 0.132978E-01 0.332445E-02 + fmf_dgemm : 0.408161E-01 0.102040E-01 + m_diagonalize : 0.244904E-02 0.612259E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125420E-01 0.313550E-02 - local pseudopotentials : 0.440216E-02 0.110054E-02 - non-local pseudopotentials : 0.508574E+00 0.127144E+00 - hartree potentials : 0.600815E-03 0.150204E-03 - ion-ion interaction : 0.124106E+01 0.310266E+00 - structure factors : 0.292656E-01 0.731641E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.414410E-01 0.103602E-01 - queue fft : 0.258406E+00 0.646016E-01 - queue fft (serial) : 0.181951E+00 0.454878E-01 - queue fft (message passing): 0.616145E-01 0.154036E-01 + exchange correlation : 0.125203E-01 0.313008E-02 + local pseudopotentials : 0.421071E-02 0.105268E-02 + non-local pseudopotentials : 0.613628E+00 0.153407E+00 + hartree potentials : 0.698328E-03 0.174582E-03 + ion-ion interaction : 0.124392E+01 0.310981E+00 + structure factors : 0.300117E-01 0.750291E-02 + phase factors : 0.641346E-04 0.160336E-04 + masking and packing : 0.438056E-01 0.109514E-01 + queue fft : 0.268784E+00 0.671959E-01 + queue fft (serial) : 0.182511E+00 0.456278E-01 + queue fft (message passing): 0.710251E-01 0.177563E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:13:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:29 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -207.82364596 -2.9D-01 0.55985 0.25783 0.02663 0.16828 1375.2 +@ 27 -207.82364596 -2.9D-01 0.55985 0.25783 0.02663 0.16828 1393.6 **************************************************** @@ -28060,7 +28067,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:13:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -28173,7 +28180,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:13:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2079337704E+03 -0.63720E-03 0.12345E+00 @@ -28183,7 +28190,7 @@ Time spent doing total step 50 -0.2079350498E+03 -0.13406E-08 0.26620E-08 60 -0.2079350498E+03 -0.92425E-09 0.54925E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:31:53 2011 <<< == Summary Of Results == @@ -28289,40 +28296,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.273878E+01 - main loop : 0.199077E+02 - epilogue : 0.332201E-01 - total : 0.226797E+02 - cputime/step: 0.171618E+00 ( 116 evalulations, 51 linesearches) + prologue : 0.273743E+01 + main loop : 0.213765E+02 + epilogue : 0.350058E-01 + total : 0.241490E+02 + cputime/step: 0.184280E+00 ( 116 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.184731E+00 0.159250E-02 - dot products : 0.336247E+01 0.289869E-01 - geodesic : 0.338388E+01 0.291714E-01 - ffm_dgemm : 0.562363E+00 0.484795E-02 - fmf_dgemm : 0.239962E+01 0.206864E-01 - m_diagonalize : 0.586772E-01 0.505838E-03 + FFTs : 0.192340E+00 0.165810E-02 + dot products : 0.382003E+01 0.329313E-01 + geodesic : 0.361475E+01 0.311616E-01 + ffm_dgemm : 0.574945E+00 0.495642E-02 + fmf_dgemm : 0.257128E+01 0.221662E-01 + m_diagonalize : 0.607483E-01 0.523693E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.363507E+00 0.313368E-02 - local pseudopotentials : 0.524998E-03 0.452584E-05 - non-local pseudopotentials : 0.430725E+01 0.371314E-01 - hartree potentials : 0.169921E-01 0.146484E-03 - ion-ion interaction : 0.177353E+01 0.152890E-01 - structure factors : 0.133881E+00 0.115414E-02 - phase factors : 0.610352E-04 0.526165E-06 - masking and packing : 0.495383E+00 0.427054E-02 - queue fft : 0.753179E+01 0.649292E-01 - queue fft (serial) : 0.529876E+01 0.456790E-01 - queue fft (message passing): 0.185318E+01 0.159757E-01 + exchange correlation : 0.362734E+00 0.312702E-02 + local pseudopotentials : 0.555038E-03 0.478481E-05 + non-local pseudopotentials : 0.502508E+01 0.433197E-01 + hartree potentials : 0.197718E-01 0.170447E-03 + ion-ion interaction : 0.177615E+01 0.153117E-01 + structure factors : 0.141854E+00 0.122288E-02 + phase factors : 0.679493E-04 0.585770E-06 + masking and packing : 0.495620E+00 0.427258E-02 + queue fft : 0.773381E+01 0.666708E-01 + queue fft (serial) : 0.531497E+01 0.458187E-01 + queue fft (message passing): 0.200360E+01 0.172724E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:05 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:31:53 2011 <<< Line search: step= 1.00 grad=-5.9D-02 hess=-5.2D-02 energy= -207.935050 mode=negative new step= 2.00 predicted energy= -208.151339 @@ -28341,7 +28348,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:05 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:31:53 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -28516,7 +28523,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:08 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:31:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2079930143E+03 -0.61320E-03 0.12605E+00 @@ -28526,7 +28533,7 @@ Time spent doing total step 50 -0.2079942253E+03 -0.96217E-09 0.25098E-08 60 -0.2079942253E+03 -0.76670E-09 0.39743E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:14 2011 <<< == Summary Of Results == @@ -28632,40 +28639,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308343E+01 - main loop : 0.173495E+02 - epilogue : 0.350409E-01 - total : 0.204680E+02 - cputime/step: 0.150866E+00 ( 115 evalulations, 51 linesearches) + prologue : 0.307198E+01 + main loop : 0.180477E+02 + epilogue : 0.385752E-01 + total : 0.211582E+02 + cputime/step: 0.156936E+00 ( 115 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.137429E+00 0.119504E-02 - dot products : 0.329078E+01 0.286155E-01 - geodesic : 0.335458E+01 0.291702E-01 - ffm_dgemm : 0.571764E+00 0.497186E-02 - fmf_dgemm : 0.233512E+01 0.203054E-01 - m_diagonalize : 0.579967E-01 0.504320E-03 + FFTs : 0.143217E+00 0.124537E-02 + dot products : 0.343503E+01 0.298699E-01 + geodesic : 0.346606E+01 0.301397E-01 + ffm_dgemm : 0.567132E+00 0.493158E-02 + fmf_dgemm : 0.242184E+01 0.210594E-01 + m_diagonalize : 0.598173E-01 0.520151E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.406125E+00 0.353152E-02 - local pseudopotentials : 0.537157E-03 0.467093E-05 - non-local pseudopotentials : 0.403506E+01 0.350874E-01 - hartree potentials : 0.167527E-01 0.145676E-03 - ion-ion interaction : 0.177348E+01 0.154216E-01 - structure factors : 0.130027E+00 0.113067E-02 - phase factors : 0.660419E-04 0.574278E-06 - masking and packing : 0.536652E+00 0.466654E-02 - queue fft : 0.530083E+01 0.460942E-01 - queue fft (serial) : 0.286598E+01 0.249216E-01 - queue fft (message passing): 0.199192E+01 0.173210E-01 + exchange correlation : 0.405420E+00 0.352539E-02 + local pseudopotentials : 0.578880E-03 0.503374E-05 + non-local pseudopotentials : 0.449097E+01 0.390519E-01 + hartree potentials : 0.193312E-01 0.168098E-03 + ion-ion interaction : 0.177531E+01 0.154375E-01 + structure factors : 0.134176E+00 0.116675E-02 + phase factors : 0.629425E-04 0.547326E-06 + masking and packing : 0.497166E+00 0.432319E-02 + queue fft : 0.528000E+01 0.459130E-01 + queue fft (serial) : 0.282645E+01 0.245778E-01 + queue fft (message passing): 0.197869E+01 0.172060E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:14 2011 <<< -------- Step 28 @@ -28756,7 +28763,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:14 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -28844,12 +28851,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2079942253E+03 -0.30749E-09 0.28748E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:15 2011 <<< == Summary Of Results == @@ -29032,44 +29039,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220566E+00 - main loop : 0.549655E+01 - epilogue : 0.354791E-01 - total : 0.575260E+01 - cputime/step: 0.137414E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223314E+00 + main loop : 0.551049E+01 + epilogue : 0.368049E-01 + total : 0.577061E+01 + cputime/step: 0.137762E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.325637E-01 0.814092E-02 - dot products : 0.319979E+00 0.799948E-01 - geodesic : 0.399790E-01 0.999475E-02 - ffm_dgemm : 0.125308E-01 0.313270E-02 - fmf_dgemm : 0.371985E-01 0.929964E-02 - m_diagonalize : 0.234604E-02 0.586510E-03 + FFTs : 0.336502E-01 0.841254E-02 + dot products : 0.313262E+00 0.783154E-01 + geodesic : 0.427721E-01 0.106930E-01 + ffm_dgemm : 0.127828E-01 0.319570E-02 + fmf_dgemm : 0.394094E-01 0.985235E-02 + m_diagonalize : 0.238395E-02 0.595987E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141072E-01 0.352681E-02 - local pseudopotentials : 0.428176E-02 0.107044E-02 - non-local pseudopotentials : 0.519850E+00 0.129962E+00 - hartree potentials : 0.644922E-03 0.161231E-03 - ion-ion interaction : 0.124142E+01 0.310355E+00 - structure factors : 0.298741E-01 0.746852E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.428648E-01 0.107162E-01 - queue fft : 0.182333E+00 0.455834E-01 - queue fft (serial) : 0.992663E-01 0.248166E-01 - queue fft (message passing): 0.680532E-01 0.170133E-01 + exchange correlation : 0.141129E-01 0.352824E-02 + local pseudopotentials : 0.431800E-02 0.107950E-02 + non-local pseudopotentials : 0.519646E+00 0.129912E+00 + hartree potentials : 0.693798E-03 0.173450E-03 + ion-ion interaction : 0.124654E+01 0.311634E+00 + structure factors : 0.293596E-01 0.733989E-02 + phase factors : 0.741482E-04 0.185370E-04 + masking and packing : 0.441422E-01 0.110356E-01 + queue fft : 0.182816E+00 0.457041E-01 + queue fft (serial) : 0.984783E-01 0.246196E-01 + queue fft (message passing): 0.679626E-01 0.169907E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:20 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -207.99422530 -1.7D-01 0.49687 0.21602 0.02142 0.15066 1424.1 +@ 28 -207.99422530 -1.7D-01 0.49687 0.21602 0.02142 0.15066 1444.7 **************************************************** @@ -29087,7 +29094,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -29200,7 +29207,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2080518239E+03 -0.98873E-04 0.16655E-01 @@ -29209,7 +29216,7 @@ Time spent doing total step 40 -0.2080520160E+03 -0.64306E-08 0.89348E-08 50 -0.2080520160E+03 -0.91423E-09 0.21251E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:50 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:40 2011 <<< == Summary Of Results == @@ -29315,40 +29322,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.305972E+01 - main loop : 0.158470E+02 - epilogue : 0.354741E-01 - total : 0.189422E+02 - cputime/step: 0.149500E+00 ( 106 evalulations, 46 linesearches) + prologue : 0.305056E+01 + main loop : 0.167924E+02 + epilogue : 0.369890E-01 + total : 0.198799E+02 + cputime/step: 0.158418E+00 ( 106 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.125598E+00 0.118489E-02 - dot products : 0.300508E+01 0.283498E-01 - geodesic : 0.295100E+01 0.278396E-01 - ffm_dgemm : 0.515915E+00 0.486713E-02 - fmf_dgemm : 0.212162E+01 0.200153E-01 - m_diagonalize : 0.527725E-01 0.497854E-03 + FFTs : 0.131968E+00 0.124498E-02 + dot products : 0.326404E+01 0.307929E-01 + geodesic : 0.308070E+01 0.290632E-01 + ffm_dgemm : 0.518908E+00 0.489535E-02 + fmf_dgemm : 0.223234E+01 0.210598E-01 + m_diagonalize : 0.546415E-01 0.515486E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.374376E+00 0.353185E-02 - local pseudopotentials : 0.534058E-03 0.503828E-05 - non-local pseudopotentials : 0.385632E+01 0.363804E-01 - hartree potentials : 0.150576E-01 0.142052E-03 - ion-ion interaction : 0.147779E+01 0.139414E-01 - structure factors : 0.115793E+00 0.109238E-02 - phase factors : 0.679493E-04 0.641031E-06 - masking and packing : 0.487759E+00 0.460150E-02 - queue fft : 0.487209E+01 0.459632E-01 - queue fft (serial) : 0.263230E+01 0.248330E-01 - queue fft (message passing): 0.183495E+01 0.173108E-01 + exchange correlation : 0.373538E+00 0.352395E-02 + local pseudopotentials : 0.592947E-03 0.559384E-05 + non-local pseudopotentials : 0.445874E+01 0.420636E-01 + hartree potentials : 0.188017E-01 0.177374E-03 + ion-ion interaction : 0.147921E+01 0.139548E-01 + structure factors : 0.122604E+00 0.115665E-02 + phase factors : 0.710487E-04 0.670271E-06 + masking and packing : 0.465620E+00 0.439264E-02 + queue fft : 0.490996E+01 0.463203E-01 + queue fft (serial) : 0.259583E+01 0.244889E-01 + queue fft (message passing): 0.187464E+01 0.176853E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:40 2011 <<< Line search: step= 1.00 grad=-3.1D-02 hess=-2.7D-02 energy= -208.052016 mode=negative new step= 2.00 predicted energy= -208.162904 @@ -29367,7 +29374,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:40 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -29480,7 +29487,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2081280307E+03 -0.10245E-03 0.16751E-01 @@ -29489,7 +29496,7 @@ Time spent doing total step 40 -0.2081282318E+03 -0.70463E-08 0.81644E-08 50 -0.2081282318E+03 -0.84269E-09 0.23845E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:58 2011 <<< == Summary Of Results == @@ -29595,40 +29602,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308514E+01 - main loop : 0.154937E+02 - epilogue : 0.349789E-01 - total : 0.186139E+02 - cputime/step: 0.147559E+00 ( 105 evalulations, 46 linesearches) + prologue : 0.304726E+01 + main loop : 0.154792E+02 + epilogue : 0.367000E-01 + total : 0.185631E+02 + cputime/step: 0.147421E+00 ( 105 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.124146E+00 0.118234E-02 - dot products : 0.296776E+01 0.282644E-01 - geodesic : 0.293570E+01 0.279590E-01 - ffm_dgemm : 0.518201E+00 0.493524E-02 - fmf_dgemm : 0.207750E+01 0.197857E-01 - m_diagonalize : 0.523770E-01 0.498828E-03 + FFTs : 0.129411E+00 0.123249E-02 + dot products : 0.285767E+01 0.272159E-01 + geodesic : 0.297065E+01 0.282919E-01 + ffm_dgemm : 0.514360E+00 0.489867E-02 + fmf_dgemm : 0.211740E+01 0.201657E-01 + m_diagonalize : 0.525355E-01 0.500338E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371170E+00 0.353495E-02 - local pseudopotentials : 0.563860E-03 0.537009E-05 - non-local pseudopotentials : 0.363703E+01 0.346384E-01 - hartree potentials : 0.151825E-01 0.144595E-03 - ion-ion interaction : 0.147739E+01 0.140704E-01 - structure factors : 0.113667E+00 0.108255E-02 - phase factors : 0.729561E-04 0.694820E-06 - masking and packing : 0.493279E+00 0.469789E-02 - queue fft : 0.478442E+01 0.455659E-01 - queue fft (serial) : 0.261045E+01 0.248614E-01 - queue fft (message passing): 0.177872E+01 0.169402E-01 + exchange correlation : 0.370357E+00 0.352721E-02 + local pseudopotentials : 0.556946E-03 0.530425E-05 + non-local pseudopotentials : 0.364223E+01 0.346879E-01 + hartree potentials : 0.168247E-01 0.160235E-03 + ion-ion interaction : 0.147997E+01 0.140950E-01 + structure factors : 0.110032E+00 0.104792E-02 + phase factors : 0.760555E-04 0.724338E-06 + masking and packing : 0.451813E+00 0.430298E-02 + queue fft : 0.469603E+01 0.447241E-01 + queue fft (serial) : 0.259302E+01 0.246955E-01 + queue fft (message passing): 0.169052E+01 0.161002E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:58 2011 <<< -------- Step 29 @@ -29719,7 +29726,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:58 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -29807,12 +29814,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2081282318E+03 -0.42358E-09 0.47916E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:00 2011 <<< == Summary Of Results == @@ -29995,44 +30002,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.219963E+00 - main loop : 0.551781E+01 - epilogue : 0.348899E-01 - total : 0.577267E+01 - cputime/step: 0.137945E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224718E+00 + main loop : 0.549802E+01 + epilogue : 0.374639E-01 + total : 0.576020E+01 + cputime/step: 0.137450E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.329299E-01 0.823247E-02 - dot products : 0.323059E+00 0.807647E-01 - geodesic : 0.402355E-01 0.100589E-01 - ffm_dgemm : 0.131109E-01 0.327772E-02 - fmf_dgemm : 0.366416E-01 0.916040E-02 - m_diagonalize : 0.245690E-02 0.614226E-03 + FFTs : 0.360024E-01 0.900060E-02 + dot products : 0.312539E+00 0.781348E-01 + geodesic : 0.408666E-01 0.102167E-01 + ffm_dgemm : 0.128250E-01 0.320625E-02 + fmf_dgemm : 0.378397E-01 0.945991E-02 + m_diagonalize : 0.244713E-02 0.611782E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141010E-01 0.352526E-02 - local pseudopotentials : 0.462341E-02 0.115585E-02 - non-local pseudopotentials : 0.531164E+00 0.132791E+00 - hartree potentials : 0.584126E-03 0.146031E-03 - ion-ion interaction : 0.124150E+01 0.310376E+00 - structure factors : 0.304947E-01 0.762367E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.423350E-01 0.105838E-01 - queue fft : 0.183223E+00 0.458059E-01 - queue fft (serial) : 0.986109E-01 0.246527E-01 - queue fft (message passing): 0.687053E-01 0.171763E-01 + exchange correlation : 0.140910E-01 0.352275E-02 + local pseudopotentials : 0.424862E-02 0.106215E-02 + non-local pseudopotentials : 0.516095E+00 0.129024E+00 + hartree potentials : 0.727415E-03 0.181854E-03 + ion-ion interaction : 0.124436E+01 0.311090E+00 + structure factors : 0.304172E-01 0.760430E-02 + phase factors : 0.789165E-04 0.197291E-04 + masking and packing : 0.449719E-01 0.112430E-01 + queue fft : 0.179792E+00 0.449479E-01 + queue fft (serial) : 0.993159E-01 0.248290E-01 + queue fft (message passing): 0.646875E-01 0.161719E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:04 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -208.12823182 -1.3D-01 0.44041 0.19952 0.01867 0.14418 1467.5 +@ 29 -208.12823182 -1.3D-01 0.44041 0.19952 0.01867 0.14418 1488.9 **************************************************** @@ -30050,7 +30057,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -30163,7 +30170,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2082062433E+03 -0.22709E-03 0.44290E-01 @@ -30172,7 +30179,7 @@ Time spent doing total step 40 -0.2082066589E+03 -0.14200E-07 0.13537E-07 50 -0.2082066589E+03 -0.90995E-09 0.51943E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:24 2011 <<< == Summary Of Results == @@ -30278,40 +30285,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.305357E+01 - main loop : 0.159917E+02 - epilogue : 0.346119E-01 - total : 0.190799E+02 - cputime/step: 0.149455E+00 ( 107 evalulations, 48 linesearches) + prologue : 0.304639E+01 + main loop : 0.172020E+02 + epilogue : 0.364919E-01 + total : 0.202849E+02 + cputime/step: 0.160767E+00 ( 107 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.128025E+00 0.119649E-02 - dot products : 0.305184E+01 0.285218E-01 - geodesic : 0.305013E+01 0.285059E-01 - ffm_dgemm : 0.554964E+00 0.518658E-02 - fmf_dgemm : 0.224298E+01 0.209625E-01 - m_diagonalize : 0.548761E-01 0.512861E-03 + FFTs : 0.133571E+00 0.124833E-02 + dot products : 0.339180E+01 0.316990E-01 + geodesic : 0.319603E+01 0.298694E-01 + ffm_dgemm : 0.555892E+00 0.519525E-02 + fmf_dgemm : 0.236482E+01 0.221011E-01 + m_diagonalize : 0.566299E-01 0.529251E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.377366E+00 0.352679E-02 - local pseudopotentials : 0.605106E-03 0.565520E-05 - non-local pseudopotentials : 0.381233E+01 0.356293E-01 - hartree potentials : 0.154283E-01 0.144190E-03 - ion-ion interaction : 0.147844E+01 0.138172E-01 - structure factors : 0.117234E+00 0.109564E-02 - phase factors : 0.631809E-04 0.590476E-06 - masking and packing : 0.502451E+00 0.469580E-02 - queue fft : 0.490799E+01 0.458690E-01 - queue fft (serial) : 0.267310E+01 0.249823E-01 - queue fft (message passing): 0.183692E+01 0.171675E-01 + exchange correlation : 0.377131E+00 0.352458E-02 + local pseudopotentials : 0.557899E-03 0.521401E-05 + non-local pseudopotentials : 0.461125E+01 0.430958E-01 + hartree potentials : 0.191481E-01 0.178954E-03 + ion-ion interaction : 0.147927E+01 0.138249E-01 + structure factors : 0.125158E+00 0.116970E-02 + phase factors : 0.758171E-04 0.708571E-06 + masking and packing : 0.471771E+00 0.440907E-02 + queue fft : 0.496050E+01 0.463598E-01 + queue fft (serial) : 0.262384E+01 0.245219E-01 + queue fft (message passing): 0.189659E+01 0.177251E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:25 2011 <<< Line search: step= 1.00 grad=-3.2D-02 hess=-4.7D-02 energy= -208.206659 mode=negative new step= 2.00 predicted energy= -208.378383 @@ -30330,7 +30337,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:25 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -30443,7 +30450,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:28 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2082666363E+03 -0.22279E-03 0.43747E-01 @@ -30452,7 +30459,7 @@ Time spent doing total step 40 -0.2082670492E+03 -0.12265E-07 0.11569E-07 50 -0.2082670493E+03 -0.68673E-09 0.45754E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:53 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:45 2011 <<< == Summary Of Results == @@ -30558,40 +30565,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.305837E+01 - main loop : 0.164152E+02 - epilogue : 0.355809E-01 - total : 0.195092E+02 - cputime/step: 0.149229E+00 ( 110 evalulations, 48 linesearches) + prologue : 0.305136E+01 + main loop : 0.174329E+02 + epilogue : 0.368121E-01 + total : 0.205211E+02 + cputime/step: 0.158481E+00 ( 110 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.131439E+00 0.119490E-02 - dot products : 0.313616E+01 0.285105E-01 - geodesic : 0.319404E+01 0.290368E-01 - ffm_dgemm : 0.557886E+00 0.507169E-02 - fmf_dgemm : 0.229216E+01 0.208378E-01 - m_diagonalize : 0.554061E-01 0.503692E-03 + FFTs : 0.136432E+00 0.124029E-02 + dot products : 0.350935E+01 0.319032E-01 + geodesic : 0.337500E+01 0.306819E-01 + ffm_dgemm : 0.558722E+00 0.507929E-02 + fmf_dgemm : 0.242404E+01 0.220368E-01 + m_diagonalize : 0.564766E-01 0.513424E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.388667E+00 0.353334E-02 - local pseudopotentials : 0.559092E-03 0.508265E-05 - non-local pseudopotentials : 0.388950E+01 0.353591E-01 - hartree potentials : 0.156090E-01 0.141900E-03 - ion-ion interaction : 0.147868E+01 0.134426E-01 - structure factors : 0.119587E+00 0.108716E-02 - phase factors : 0.607967E-04 0.552698E-06 - masking and packing : 0.517111E+00 0.470101E-02 - queue fft : 0.508956E+01 0.462687E-01 - queue fft (serial) : 0.276920E+01 0.251746E-01 - queue fft (message passing): 0.191001E+01 0.173637E-01 + exchange correlation : 0.387733E+00 0.352484E-02 + local pseudopotentials : 0.556946E-03 0.506314E-05 + non-local pseudopotentials : 0.439763E+01 0.399785E-01 + hartree potentials : 0.172555E-01 0.156869E-03 + ion-ion interaction : 0.147905E+01 0.134459E-01 + structure factors : 0.124556E+00 0.113233E-02 + phase factors : 0.681877E-04 0.619888E-06 + masking and packing : 0.488247E+00 0.443861E-02 + queue fft : 0.515591E+01 0.468719E-01 + queue fft (serial) : 0.276989E+01 0.251808E-01 + queue fft (message passing): 0.194302E+01 0.176638E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:53 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:45 2011 <<< -------- Step 30 @@ -30682,7 +30689,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:45 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -30770,12 +30777,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:54 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:45 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2082670493E+03 -0.33127E-09 0.37945E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:46 2011 <<< == Summary Of Results == @@ -30958,44 +30965,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221687E+00 - main loop : 0.561080E+01 - epilogue : 0.394740E-01 - total : 0.587196E+01 - cputime/step: 0.140270E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223490E+00 + main loop : 0.555424E+01 + epilogue : 0.365510E-01 + total : 0.581429E+01 + cputime/step: 0.138856E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.344298E-01 0.860745E-02 - dot products : 0.318176E+00 0.795439E-01 - geodesic : 0.424798E-01 0.106199E-01 - ffm_dgemm : 0.128641E-01 0.321603E-02 - fmf_dgemm : 0.393195E-01 0.982988E-02 - m_diagonalize : 0.250006E-02 0.625014E-03 + FFTs : 0.349569E-01 0.873923E-02 + dot products : 0.328640E+00 0.821599E-01 + geodesic : 0.465348E-01 0.116337E-01 + ffm_dgemm : 0.135522E-01 0.338805E-02 + fmf_dgemm : 0.421844E-01 0.105461E-01 + m_diagonalize : 0.243807E-02 0.609517E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.140908E-01 0.352269E-02 - local pseudopotentials : 0.507379E-02 0.126845E-02 - non-local pseudopotentials : 0.529845E+00 0.132461E+00 - hartree potentials : 0.598907E-03 0.149727E-03 - ion-ion interaction : 0.125553E+01 0.313883E+00 - structure factors : 0.315812E-01 0.789529E-02 - phase factors : 0.691414E-04 0.172853E-04 - masking and packing : 0.476294E-01 0.119073E-01 - queue fft : 0.185476E+00 0.463689E-01 - queue fft (serial) : 0.101605E+00 0.254013E-01 - queue fft (message passing): 0.691917E-01 0.172979E-01 + exchange correlation : 0.140982E-01 0.352454E-02 + local pseudopotentials : 0.423694E-02 0.105923E-02 + non-local pseudopotentials : 0.541873E+00 0.135468E+00 + hartree potentials : 0.665903E-03 0.166476E-03 + ion-ion interaction : 0.124448E+01 0.311120E+00 + structure factors : 0.303762E-01 0.759405E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.451143E-01 0.112786E-01 + queue fft : 0.194722E+00 0.486806E-01 + queue fft (serial) : 0.105842E+00 0.264604E-01 + queue fft (message passing): 0.723817E-01 0.180954E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:51 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -208.26704926 -1.4D-01 0.41856 0.18889 0.01856 0.14875 1512.0 +@ 30 -208.26704926 -1.4D-01 0.41856 0.18889 0.01856 0.14875 1535.5 **************************************************** @@ -31013,7 +31020,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:51 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -31126,7 +31133,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2083103128E+03 -0.19103E-03 0.35729E-01 @@ -31135,7 +31142,7 @@ Time spent doing total step 40 -0.2083106579E+03 -0.59380E-08 0.68555E-08 50 -0.2083106579E+03 -0.71222E-09 0.16523E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:16:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:10 2011 <<< == Summary Of Results == @@ -31241,40 +31248,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.317642E+01 - main loop : 0.155869E+02 - epilogue : 0.351570E-01 - total : 0.187985E+02 - cputime/step: 0.147046E+00 ( 106 evalulations, 46 linesearches) + prologue : 0.305783E+01 + main loop : 0.159536E+02 + epilogue : 0.376060E-01 + total : 0.190490E+02 + cputime/step: 0.150505E+00 ( 106 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.131624E+00 0.124174E-02 - dot products : 0.292386E+01 0.275835E-01 - geodesic : 0.296196E+01 0.279430E-01 - ffm_dgemm : 0.555748E+00 0.524291E-02 - fmf_dgemm : 0.215703E+01 0.203493E-01 - m_diagonalize : 0.550058E-01 0.518923E-03 + FFTs : 0.129651E+00 0.122312E-02 + dot products : 0.313509E+01 0.295763E-01 + geodesic : 0.298057E+01 0.281186E-01 + ffm_dgemm : 0.527083E+00 0.497248E-02 + fmf_dgemm : 0.217004E+01 0.204721E-01 + m_diagonalize : 0.538936E-01 0.508430E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.378231E+00 0.356822E-02 - local pseudopotentials : 0.591993E-03 0.558484E-05 - non-local pseudopotentials : 0.355183E+01 0.335079E-01 - hartree potentials : 0.144162E-01 0.136002E-03 - ion-ion interaction : 0.150523E+01 0.142002E-01 - structure factors : 0.112784E+00 0.106400E-02 - phase factors : 0.641346E-04 0.605043E-06 - masking and packing : 0.528828E+00 0.498894E-02 - queue fft : 0.494992E+01 0.466973E-01 - queue fft (serial) : 0.272220E+01 0.256812E-01 - queue fft (message passing): 0.184749E+01 0.174291E-01 + exchange correlation : 0.373721E+00 0.352567E-02 + local pseudopotentials : 0.550032E-03 0.518898E-05 + non-local pseudopotentials : 0.394944E+01 0.372589E-01 + hartree potentials : 0.158305E-01 0.149344E-03 + ion-ion interaction : 0.147886E+01 0.139515E-01 + structure factors : 0.118641E+00 0.111925E-02 + phase factors : 0.588894E-04 0.555560E-06 + masking and packing : 0.451283E+00 0.425739E-02 + queue fft : 0.477346E+01 0.450326E-01 + queue fft (serial) : 0.263378E+01 0.248470E-01 + queue fft (message passing): 0.173294E+01 0.163485E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:16:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:10 2011 <<< Line search: step= 1.00 grad=-2.1D-02 hess=-2.2D-02 energy= -208.310658 mode=negative new step= 2.00 predicted energy= -208.399173 @@ -31293,7 +31300,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:16:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:10 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -31406,7 +31413,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2083631256E+03 -0.19105E-03 0.35547E-01 @@ -31415,7 +31422,7 @@ Time spent doing total step 40 -0.2083634773E+03 -0.61126E-08 0.65045E-08 50 -0.2083634773E+03 -0.68822E-09 0.16797E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:16:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:30 2011 <<< == Summary Of Results == @@ -31521,40 +31528,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311543E+01 - main loop : 0.158357E+02 - epilogue : 0.395989E-01 - total : 0.189907E+02 - cputime/step: 0.149394E+00 ( 106 evalulations, 46 linesearches) + prologue : 0.304799E+01 + main loop : 0.168770E+02 + epilogue : 0.372851E-01 + total : 0.199623E+02 + cputime/step: 0.159217E+00 ( 106 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.129923E+00 0.122569E-02 - dot products : 0.295675E+01 0.278938E-01 - geodesic : 0.303716E+01 0.286525E-01 - ffm_dgemm : 0.551722E+00 0.520493E-02 - fmf_dgemm : 0.222939E+01 0.210319E-01 - m_diagonalize : 0.551603E-01 0.520380E-03 + FFTs : 0.131494E+00 0.124051E-02 + dot products : 0.340463E+01 0.321191E-01 + geodesic : 0.314025E+01 0.296250E-01 + ffm_dgemm : 0.537056E+00 0.506657E-02 + fmf_dgemm : 0.232078E+01 0.218942E-01 + m_diagonalize : 0.543914E-01 0.513126E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.378450E+00 0.357028E-02 - local pseudopotentials : 0.619173E-03 0.584126E-05 - non-local pseudopotentials : 0.367917E+01 0.347091E-01 - hartree potentials : 0.151422E-01 0.142851E-03 - ion-ion interaction : 0.150598E+01 0.142073E-01 - structure factors : 0.116389E+00 0.109801E-02 - phase factors : 0.548363E-04 0.517323E-06 - masking and packing : 0.516513E+00 0.487277E-02 - queue fft : 0.499339E+01 0.471075E-01 - queue fft (serial) : 0.271132E+01 0.255785E-01 - queue fft (message passing): 0.188437E+01 0.177771E-01 + exchange correlation : 0.373711E+00 0.352558E-02 + local pseudopotentials : 0.556946E-03 0.525421E-05 + non-local pseudopotentials : 0.439330E+01 0.414462E-01 + hartree potentials : 0.171466E-01 0.161760E-03 + ion-ion interaction : 0.148060E+01 0.139680E-01 + structure factors : 0.127429E+00 0.120216E-02 + phase factors : 0.629425E-04 0.593797E-06 + masking and packing : 0.469680E+00 0.443095E-02 + queue fft : 0.497977E+01 0.469789E-01 + queue fft (serial) : 0.266865E+01 0.251759E-01 + queue fft (message passing): 0.187582E+01 0.176965E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:16:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:30 2011 <<< -------- Step 31 @@ -31645,7 +31652,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:16:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:30 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -31733,12 +31740,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2083634773E+03 -0.32605E-09 0.33902E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:16:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:31 2011 <<< == Summary Of Results == @@ -31921,44 +31928,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.228721E+00 - main loop : 0.567128E+01 - epilogue : 0.394571E-01 - total : 0.593946E+01 - cputime/step: 0.141782E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222558E+00 + main loop : 0.554954E+01 + epilogue : 0.364389E-01 + total : 0.580854E+01 + cputime/step: 0.138739E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.355344E-01 0.888360E-02 - dot products : 0.311053E+00 0.777632E-01 - geodesic : 0.448987E-01 0.112247E-01 - ffm_dgemm : 0.146551E-01 0.366378E-02 - fmf_dgemm : 0.424709E-01 0.106177E-01 - m_diagonalize : 0.254202E-02 0.635505E-03 + FFTs : 0.334220E-01 0.835550E-02 + dot products : 0.334648E+00 0.836620E-01 + geodesic : 0.431509E-01 0.107877E-01 + ffm_dgemm : 0.132024E-01 0.330061E-02 + fmf_dgemm : 0.399144E-01 0.997859E-02 + m_diagonalize : 0.246596E-02 0.616491E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144107E-01 0.360268E-02 - local pseudopotentials : 0.523496E-02 0.130874E-02 - non-local pseudopotentials : 0.496028E+00 0.124007E+00 - hartree potentials : 0.596523E-03 0.149131E-03 - ion-ion interaction : 0.127259E+01 0.318147E+00 - structure factors : 0.318098E-01 0.795245E-02 - phase factors : 0.579357E-04 0.144839E-04 - masking and packing : 0.518558E-01 0.129640E-01 - queue fft : 0.198692E+00 0.496729E-01 - queue fft (serial) : 0.104747E+00 0.261868E-01 - queue fft (message passing): 0.787723E-01 0.196931E-01 + exchange correlation : 0.141361E-01 0.353402E-02 + local pseudopotentials : 0.440025E-02 0.110006E-02 + non-local pseudopotentials : 0.560612E+00 0.140153E+00 + hartree potentials : 0.627518E-03 0.156879E-03 + ion-ion interaction : 0.124307E+01 0.310767E+00 + structure factors : 0.311165E-01 0.777912E-02 + phase factors : 0.581741E-04 0.145435E-04 + masking and packing : 0.445182E-01 0.111296E-01 + queue fft : 0.186147E+00 0.465367E-01 + queue fft (serial) : 0.101245E+00 0.253112E-01 + queue fft (message passing): 0.690548E-01 0.172637E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:16:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:36 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -208.36347728 -9.6D-02 0.54824 0.21528 0.01429 0.11103 1555.7 +@ 31 -208.36347728 -9.6D-02 0.54824 0.21528 0.01429 0.11103 1580.4 **************************************************** @@ -31976,7 +31983,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:16:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:36 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -32089,7 +32096,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084019171E+03 -0.76357E-04 0.14099E-01 @@ -32098,7 +32105,7 @@ Time spent doing total step 40 -0.2084020515E+03 -0.33664E-09 0.12893E-08 50 -0.2084020515E+03 -0.31596E-09 0.13214E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:53 2011 <<< == Summary Of Results == @@ -32204,40 +32211,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.310898E+01 - main loop : 0.141842E+02 - epilogue : 0.391381E-01 - total : 0.173324E+02 - cputime/step: 0.150896E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.305186E+01 + main loop : 0.139883E+02 + epilogue : 0.368600E-01 + total : 0.170770E+02 + cputime/step: 0.148811E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.114177E+00 0.121465E-02 - dot products : 0.262708E+01 0.279476E-01 - geodesic : 0.256678E+01 0.273061E-01 - ffm_dgemm : 0.495797E+00 0.527444E-02 - fmf_dgemm : 0.197379E+01 0.209978E-01 - m_diagonalize : 0.479758E-01 0.510381E-03 + FFTs : 0.118582E+00 0.126151E-02 + dot products : 0.249749E+01 0.265690E-01 + geodesic : 0.259017E+01 0.275550E-01 + ffm_dgemm : 0.479302E+00 0.509896E-02 + fmf_dgemm : 0.200641E+01 0.213448E-01 + m_diagonalize : 0.474081E-01 0.504342E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335923E+00 0.357365E-02 - local pseudopotentials : 0.617981E-03 0.657427E-05 - non-local pseudopotentials : 0.339285E+01 0.360941E-01 - hartree potentials : 0.132751E-01 0.141225E-03 - ion-ion interaction : 0.149634E+01 0.159185E-01 - structure factors : 0.111957E+00 0.119103E-02 - phase factors : 0.600815E-04 0.639165E-06 - masking and packing : 0.446418E+00 0.474913E-02 - queue fft : 0.436008E+01 0.463839E-01 - queue fft (serial) : 0.239566E+01 0.254857E-01 - queue fft (message passing): 0.162218E+01 0.172573E-01 + exchange correlation : 0.332060E+00 0.353255E-02 + local pseudopotentials : 0.551939E-03 0.587169E-05 + non-local pseudopotentials : 0.323322E+01 0.343959E-01 + hartree potentials : 0.131223E-01 0.139599E-03 + ion-ion interaction : 0.148318E+01 0.157785E-01 + structure factors : 0.108885E+00 0.115835E-02 + phase factors : 0.560284E-04 0.596046E-06 + masking and packing : 0.422691E+00 0.449672E-02 + queue fft : 0.429560E+01 0.456979E-01 + queue fft (serial) : 0.241889E+01 0.257329E-01 + queue fft (message passing): 0.153585E+01 0.163388E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:00 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:53 2011 <<< Line search: step= 1.00 grad=-1.6D-02 hess=-2.3D-02 energy= -208.402052 mode=negative new step= 2.00 predicted energy= -208.485643 @@ -32256,7 +32263,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:53 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -32369,7 +32376,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:03 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084241528E+03 -0.74612E-04 0.14076E-01 @@ -32378,7 +32385,7 @@ Time spent doing total step 40 -0.2084242816E+03 -0.42944E-09 0.11166E-08 50 -0.2084242816E+03 -0.15834E-09 0.11725E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:11 2011 <<< == Summary Of Results == @@ -32484,40 +32491,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307367E+01 - main loop : 0.144363E+02 - epilogue : 0.360861E-01 - total : 0.175461E+02 - cputime/step: 0.150378E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.305414E+01 + main loop : 0.153688E+02 + epilogue : 0.363691E-01 + total : 0.184593E+02 + cputime/step: 0.160091E+00 ( 96 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.116576E+00 0.121433E-02 - dot products : 0.268149E+01 0.279322E-01 - geodesic : 0.269757E+01 0.280997E-01 - ffm_dgemm : 0.496680E+00 0.517375E-02 - fmf_dgemm : 0.199750E+01 0.208073E-01 - m_diagonalize : 0.484486E-01 0.504673E-03 + FFTs : 0.119110E+00 0.124073E-02 + dot products : 0.306954E+01 0.319744E-01 + geodesic : 0.284096E+01 0.295933E-01 + ffm_dgemm : 0.485492E+00 0.505721E-02 + fmf_dgemm : 0.209315E+01 0.218037E-01 + m_diagonalize : 0.485301E-01 0.505522E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339293E+00 0.353430E-02 - local pseudopotentials : 0.578880E-03 0.603000E-05 - non-local pseudopotentials : 0.337342E+01 0.351398E-01 - hartree potentials : 0.130746E-01 0.136194E-03 - ion-ion interaction : 0.147816E+01 0.153975E-01 - structure factors : 0.111528E+00 0.116175E-02 - phase factors : 0.660419E-04 0.687937E-06 - masking and packing : 0.480020E+00 0.500021E-02 - queue fft : 0.451019E+01 0.469811E-01 - queue fft (serial) : 0.245930E+01 0.256177E-01 - queue fft (message passing): 0.170282E+01 0.177377E-01 + exchange correlation : 0.338886E+00 0.353006E-02 + local pseudopotentials : 0.607014E-03 0.632306E-05 + non-local pseudopotentials : 0.395478E+01 0.411956E-01 + hartree potentials : 0.148735E-01 0.154932E-03 + ion-ion interaction : 0.147924E+01 0.154087E-01 + structure factors : 0.117944E+00 0.122858E-02 + phase factors : 0.801086E-04 0.834465E-06 + masking and packing : 0.425569E+00 0.443301E-02 + queue fft : 0.447168E+01 0.465800E-01 + queue fft (serial) : 0.240385E+01 0.250401E-01 + queue fft (message passing): 0.168503E+01 0.175523E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:11 2011 <<< -------- Step 32 @@ -32608,7 +32615,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:11 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -32696,12 +32703,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:12 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084242816E+03 -0.10759E-09 0.10597E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:12 2011 <<< == Summary Of Results == @@ -32884,44 +32891,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.219971E+00 - main loop : 0.553570E+01 - epilogue : 0.366070E-01 - total : 0.579228E+01 - cputime/step: 0.138393E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222610E+00 + main loop : 0.554516E+01 + epilogue : 0.374348E-01 + total : 0.580521E+01 + cputime/step: 0.138629E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.343938E-01 0.859845E-02 - dot products : 0.324475E+00 0.811186E-01 - geodesic : 0.427160E-01 0.106790E-01 - ffm_dgemm : 0.134442E-01 0.336105E-02 - fmf_dgemm : 0.393701E-01 0.984251E-02 - m_diagonalize : 0.240993E-02 0.602484E-03 + FFTs : 0.346828E-01 0.867069E-02 + dot products : 0.349890E+00 0.874725E-01 + geodesic : 0.438731E-01 0.109683E-01 + ffm_dgemm : 0.133860E-01 0.334650E-02 + fmf_dgemm : 0.401440E-01 0.100360E-01 + m_diagonalize : 0.237298E-02 0.593245E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141227E-01 0.353068E-02 - local pseudopotentials : 0.455880E-02 0.113970E-02 - non-local pseudopotentials : 0.535220E+00 0.133805E+00 - hartree potentials : 0.577450E-03 0.144362E-03 - ion-ion interaction : 0.124004E+01 0.310010E+00 - structure factors : 0.311396E-01 0.778490E-02 - phase factors : 0.700951E-04 0.175238E-04 - masking and packing : 0.450454E-01 0.112613E-01 - queue fft : 0.183695E+00 0.459237E-01 - queue fft (serial) : 0.101019E+00 0.252548E-01 - queue fft (message passing): 0.679748E-01 0.169937E-01 + exchange correlation : 0.142291E-01 0.355726E-02 + local pseudopotentials : 0.444984E-02 0.111246E-02 + non-local pseudopotentials : 0.559626E+00 0.139907E+00 + hartree potentials : 0.632763E-03 0.158191E-03 + ion-ion interaction : 0.124342E+01 0.310856E+00 + structure factors : 0.309041E-01 0.772601E-02 + phase factors : 0.729561E-04 0.182390E-04 + masking and packing : 0.442955E-01 0.110739E-01 + queue fft : 0.178870E+00 0.447176E-01 + queue fft (serial) : 0.100301E+00 0.250751E-01 + queue fft (message passing): 0.639639E-01 0.159910E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:17 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -208.42428161 -6.1D-02 0.34800 0.13168 0.00925 0.07061 1596.4 +@ 32 -208.42428161 -6.1D-02 0.34800 0.13168 0.00925 0.07061 1621.7 **************************************************** @@ -32939,7 +32946,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:17 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -33052,7 +33059,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084576849E+03 -0.20964E-03 0.38555E-01 @@ -33061,7 +33068,7 @@ Time spent doing total step 40 -0.2084581008E+03 -0.72893E-08 0.71983E-08 50 -0.2084581008E+03 -0.78235E-09 0.29211E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:37 2011 <<< == Summary Of Results == @@ -33167,40 +33174,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308917E+01 - main loop : 0.159709E+02 - epilogue : 0.350969E-01 - total : 0.190952E+02 - cputime/step: 0.147879E+00 ( 108 evalulations, 47 linesearches) + prologue : 0.304945E+01 + main loop : 0.167419E+02 + epilogue : 0.361741E-01 + total : 0.198275E+02 + cputime/step: 0.155017E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.131899E+00 0.122129E-02 - dot products : 0.297733E+01 0.275679E-01 - geodesic : 0.309781E+01 0.286834E-01 - ffm_dgemm : 0.588126E+00 0.544561E-02 - fmf_dgemm : 0.228341E+01 0.211427E-01 - m_diagonalize : 0.566859E-01 0.524870E-03 + FFTs : 0.132415E+00 0.122606E-02 + dot products : 0.335989E+01 0.311101E-01 + geodesic : 0.313085E+01 0.289894E-01 + ffm_dgemm : 0.556130E+00 0.514936E-02 + fmf_dgemm : 0.229444E+01 0.212448E-01 + m_diagonalize : 0.553164E-01 0.512189E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.384426E+00 0.355950E-02 - local pseudopotentials : 0.621080E-03 0.575074E-05 - non-local pseudopotentials : 0.355602E+01 0.329261E-01 - hartree potentials : 0.141044E-01 0.130596E-03 - ion-ion interaction : 0.149026E+01 0.137987E-01 - structure factors : 0.112886E+00 0.104524E-02 - phase factors : 0.560284E-04 0.518781E-06 - masking and packing : 0.559983E+00 0.518503E-02 - queue fft : 0.513706E+01 0.475654E-01 - queue fft (serial) : 0.279391E+01 0.258695E-01 - queue fft (message passing): 0.195700E+01 0.181204E-01 + exchange correlation : 0.380986E+00 0.352765E-02 + local pseudopotentials : 0.596046E-03 0.551895E-05 + non-local pseudopotentials : 0.422471E+01 0.391177E-01 + hartree potentials : 0.165806E-01 0.153524E-03 + ion-ion interaction : 0.147905E+01 0.136949E-01 + structure factors : 0.123518E+00 0.114368E-02 + phase factors : 0.660419E-04 0.611500E-06 + masking and packing : 0.471840E+00 0.436889E-02 + queue fft : 0.496338E+01 0.459572E-01 + queue fft (serial) : 0.270236E+01 0.250218E-01 + queue fft (message passing): 0.183083E+01 0.169521E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:37 2011 <<< Line search: step= 1.00 grad=-1.6D-02 hess=-1.8D-02 energy= -208.458101 mode=negative new step= 2.00 predicted energy= -208.528089 @@ -33219,7 +33226,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -33334,7 +33341,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:40 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084596777E+03 -0.20028E-03 0.38651E-01 @@ -33343,7 +33350,7 @@ Time spent doing total step 40 -0.2084600705E+03 -0.78938E-08 0.81777E-08 50 -0.2084600706E+03 -0.74301E-09 0.28388E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:57 2011 <<< == Summary Of Results == @@ -33449,40 +33456,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308406E+01 - main loop : 0.160932E+02 - epilogue : 0.360940E-01 - total : 0.192133E+02 - cputime/step: 0.151823E+00 ( 106 evalulations, 47 linesearches) + prologue : 0.306586E+01 + main loop : 0.170632E+02 + epilogue : 0.359831E-01 + total : 0.201650E+02 + cputime/step: 0.160973E+00 ( 106 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.125921E+00 0.118793E-02 - dot products : 0.307676E+01 0.290261E-01 - geodesic : 0.310797E+01 0.293204E-01 - ffm_dgemm : 0.562760E+00 0.530906E-02 - fmf_dgemm : 0.231965E+01 0.218835E-01 - m_diagonalize : 0.541656E-01 0.510996E-03 + FFTs : 0.130150E+00 0.122783E-02 + dot products : 0.341479E+01 0.322150E-01 + geodesic : 0.328538E+01 0.309942E-01 + ffm_dgemm : 0.559315E+00 0.527656E-02 + fmf_dgemm : 0.246221E+01 0.232284E-01 + m_diagonalize : 0.551417E-01 0.520205E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375674E+00 0.354409E-02 - local pseudopotentials : 0.617981E-03 0.583001E-05 - non-local pseudopotentials : 0.391021E+01 0.368888E-01 - hartree potentials : 0.155523E-01 0.146720E-03 - ion-ion interaction : 0.148879E+01 0.140452E-01 - structure factors : 0.118140E+00 0.111453E-02 - phase factors : 0.600815E-04 0.566806E-06 - masking and packing : 0.497832E+00 0.469653E-02 - queue fft : 0.489984E+01 0.462249E-01 - queue fft (serial) : 0.269267E+01 0.254026E-01 - queue fft (message passing): 0.181895E+01 0.171599E-01 + exchange correlation : 0.373605E+00 0.352458E-02 + local pseudopotentials : 0.548124E-03 0.517098E-05 + non-local pseudopotentials : 0.441262E+01 0.416284E-01 + hartree potentials : 0.169713E-01 0.160107E-03 + ion-ion interaction : 0.148159E+01 0.139773E-01 + structure factors : 0.123094E+00 0.116127E-02 + phase factors : 0.619888E-04 0.584800E-06 + masking and packing : 0.464482E+00 0.438190E-02 + queue fft : 0.494102E+01 0.466134E-01 + queue fft (serial) : 0.266102E+01 0.251039E-01 + queue fft (message passing): 0.185886E+01 0.175364E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:02 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:57 2011 <<< -------- Step 33 @@ -33573,7 +33580,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:02 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:57 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -33661,12 +33668,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084600706E+03 -0.30104E-09 0.31979E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:58 2011 <<< == Summary Of Results == @@ -33849,44 +33856,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221195E+00 - main loop : 0.555074E+01 - epilogue : 0.369861E-01 - total : 0.580892E+01 - cputime/step: 0.138768E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222725E+00 + main loop : 0.556131E+01 + epilogue : 0.364769E-01 + total : 0.582052E+01 + cputime/step: 0.139033E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.320976E-01 0.802439E-02 - dot products : 0.327069E+00 0.817672E-01 - geodesic : 0.444260E-01 0.111065E-01 - ffm_dgemm : 0.134182E-01 0.335455E-02 - fmf_dgemm : 0.410101E-01 0.102525E-01 - m_diagonalize : 0.246787E-02 0.616968E-03 + FFTs : 0.337210E-01 0.843024E-02 + dot products : 0.364216E+00 0.910541E-01 + geodesic : 0.451567E-01 0.112892E-01 + ffm_dgemm : 0.133331E-01 0.333327E-02 + fmf_dgemm : 0.414224E-01 0.103556E-01 + m_diagonalize : 0.243115E-02 0.607789E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141912E-01 0.354779E-02 - local pseudopotentials : 0.401235E-02 0.100309E-02 - non-local pseudopotentials : 0.535101E+00 0.133775E+00 - hartree potentials : 0.563860E-03 0.140965E-03 - ion-ion interaction : 0.124016E+01 0.310040E+00 - structure factors : 0.314972E-01 0.787431E-02 - phase factors : 0.660419E-04 0.165105E-04 - masking and packing : 0.452342E-01 0.113086E-01 - queue fft : 0.189835E+00 0.474587E-01 - queue fft (serial) : 0.102258E+00 0.255646E-01 - queue fft (message passing): 0.721219E-01 0.180305E-01 + exchange correlation : 0.141129E-01 0.352824E-02 + local pseudopotentials : 0.431013E-02 0.107753E-02 + non-local pseudopotentials : 0.576305E+00 0.144076E+00 + hartree potentials : 0.635386E-03 0.158846E-03 + ion-ion interaction : 0.124204E+01 0.310510E+00 + structure factors : 0.308011E-01 0.770026E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.441022E-01 0.110255E-01 + queue fft : 0.179532E+00 0.448830E-01 + queue fft (serial) : 0.100370E+00 0.250924E-01 + queue fft (message passing): 0.643866E-01 0.160967E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:03 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -208.46007056 -3.6D-02 0.35331 0.15336 0.00840 0.04453 1640.5 +@ 33 -208.46007056 -3.6D-02 0.35331 0.15336 0.00840 0.04453 1667.6 **************************************************** @@ -33904,7 +33911,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:03 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -34017,7 +34024,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084783429E+03 -0.56999E-04 0.83531E-02 @@ -34026,7 +34033,7 @@ Time spent doing total step 40 -0.2084784538E+03 -0.26025E-08 0.19690E-08 50 -0.2084784538E+03 -0.83770E-09 0.46477E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:36:22 2011 <<< == Summary Of Results == @@ -34132,40 +34139,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308124E+01 - main loop : 0.151807E+02 - epilogue : 0.359931E-01 - total : 0.182979E+02 - cputime/step: 0.153340E+00 ( 99 evalulations, 43 linesearches) + prologue : 0.304353E+01 + main loop : 0.159724E+02 + epilogue : 0.366750E-01 + total : 0.190526E+02 + cputime/step: 0.161337E+00 ( 99 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.118074E+00 0.119267E-02 - dot products : 0.293285E+01 0.296247E-01 - geodesic : 0.291770E+01 0.294717E-01 - ffm_dgemm : 0.512300E+00 0.517475E-02 - fmf_dgemm : 0.212744E+01 0.214893E-01 - m_diagonalize : 0.498183E-01 0.503215E-03 + FFTs : 0.122698E+00 0.123937E-02 + dot products : 0.319315E+01 0.322541E-01 + geodesic : 0.308995E+01 0.312116E-01 + ffm_dgemm : 0.509047E+00 0.514189E-02 + fmf_dgemm : 0.226954E+01 0.229246E-01 + m_diagonalize : 0.506423E-01 0.511538E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.349623E+00 0.353155E-02 - local pseudopotentials : 0.558853E-03 0.564498E-05 - non-local pseudopotentials : 0.376202E+01 0.380002E-01 - hartree potentials : 0.140030E-01 0.141445E-03 - ion-ion interaction : 0.147665E+01 0.149156E-01 - structure factors : 0.115688E+00 0.116856E-02 - phase factors : 0.550747E-04 0.556310E-06 - masking and packing : 0.476093E+00 0.480902E-02 - queue fft : 0.454712E+01 0.459305E-01 - queue fft (serial) : 0.248986E+01 0.251501E-01 - queue fft (message passing): 0.169315E+01 0.171026E-01 + exchange correlation : 0.348644E+00 0.352166E-02 + local pseudopotentials : 0.561953E-03 0.567629E-05 + non-local pseudopotentials : 0.413533E+01 0.417710E-01 + hartree potentials : 0.152738E-01 0.154281E-03 + ion-ion interaction : 0.147821E+01 0.149314E-01 + structure factors : 0.119956E+00 0.121167E-02 + phase factors : 0.717640E-04 0.724889E-06 + masking and packing : 0.432424E+00 0.436792E-02 + queue fft : 0.457831E+01 0.462456E-01 + queue fft (serial) : 0.247950E+01 0.250455E-01 + queue fft (message passing): 0.170221E+01 0.171940E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:22 2011 <<< Line search: step= 1.00 grad=-9.5D-03 hess=-8.9D-03 energy= -208.478454 mode=negative new step= 2.00 predicted energy= -208.514572 @@ -34184,7 +34191,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:22 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -34299,7 +34306,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:25 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084885824E+03 -0.56760E-04 0.83752E-02 @@ -34308,7 +34315,7 @@ Time spent doing total step 40 -0.2084886911E+03 -0.22719E-08 0.14579E-08 50 -0.2084886911E+03 -0.92531E-09 0.44852E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:36:40 2011 <<< == Summary Of Results == @@ -34414,40 +34421,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308475E+01 - main loop : 0.145910E+02 - epilogue : 0.349400E-01 - total : 0.177107E+02 - cputime/step: 0.147384E+00 ( 99 evalulations, 43 linesearches) + prologue : 0.305796E+01 + main loop : 0.155615E+02 + epilogue : 0.360272E-01 + total : 0.186555E+02 + cputime/step: 0.157187E+00 ( 99 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.121700E+00 0.122929E-02 - dot products : 0.266785E+01 0.269480E-01 - geodesic : 0.272572E+01 0.275325E-01 - ffm_dgemm : 0.536676E+00 0.542097E-02 - fmf_dgemm : 0.208724E+01 0.210833E-01 - m_diagonalize : 0.507441E-01 0.512566E-03 + FFTs : 0.121744E+00 0.122974E-02 + dot products : 0.313771E+01 0.316940E-01 + geodesic : 0.278403E+01 0.281215E-01 + ffm_dgemm : 0.511272E+00 0.516436E-02 + fmf_dgemm : 0.211054E+01 0.213186E-01 + m_diagonalize : 0.506299E-01 0.511413E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350389E+00 0.353928E-02 - local pseudopotentials : 0.564814E-03 0.570519E-05 - non-local pseudopotentials : 0.324402E+01 0.327679E-01 - hartree potentials : 0.129220E-01 0.130526E-03 - ion-ion interaction : 0.147707E+01 0.149199E-01 - structure factors : 0.109741E+00 0.110850E-02 - phase factors : 0.576973E-04 0.582801E-06 - masking and packing : 0.528569E+00 0.533908E-02 - queue fft : 0.469989E+01 0.474737E-01 - queue fft (serial) : 0.254535E+01 0.257107E-01 - queue fft (message passing): 0.180218E+01 0.182039E-01 + exchange correlation : 0.349081E+00 0.352607E-02 + local pseudopotentials : 0.563145E-03 0.568833E-05 + non-local pseudopotentials : 0.401863E+01 0.405923E-01 + hartree potentials : 0.152769E-01 0.154312E-03 + ion-ion interaction : 0.147772E+01 0.149265E-01 + structure factors : 0.121183E+00 0.122407E-02 + phase factors : 0.560284E-04 0.565943E-06 + masking and packing : 0.436831E+00 0.441244E-02 + queue fft : 0.456038E+01 0.460644E-01 + queue fft (serial) : 0.246791E+01 0.249284E-01 + queue fft (message passing): 0.169685E+01 0.171399E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:41 2011 <<< -------- Step 34 @@ -34538,7 +34545,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:44 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:41 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -34626,12 +34633,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:44 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084886911E+03 -0.37626E-09 0.33308E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:45 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:36:42 2011 <<< == Summary Of Results == @@ -34814,44 +34821,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221578E+00 - main loop : 0.551734E+01 - epilogue : 0.381610E-01 - total : 0.577708E+01 - cputime/step: 0.137934E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222585E+00 + main loop : 0.549200E+01 + epilogue : 0.372779E-01 + total : 0.575186E+01 + cputime/step: 0.137300E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.335605E-01 0.839013E-02 - dot products : 0.332845E+00 0.832112E-01 - geodesic : 0.425129E-01 0.106282E-01 - ffm_dgemm : 0.137503E-01 0.343758E-02 - fmf_dgemm : 0.388355E-01 0.970888E-02 - m_diagonalize : 0.247788E-02 0.619471E-03 + FFTs : 0.328636E-01 0.821590E-02 + dot products : 0.317435E+00 0.793588E-01 + geodesic : 0.424976E-01 0.106244E-01 + ffm_dgemm : 0.130467E-01 0.326169E-02 + fmf_dgemm : 0.389304E-01 0.973260E-02 + m_diagonalize : 0.236917E-02 0.592291E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141449E-01 0.353622E-02 - local pseudopotentials : 0.466776E-02 0.116694E-02 - non-local pseudopotentials : 0.524978E+00 0.131245E+00 - hartree potentials : 0.589848E-03 0.147462E-03 - ion-ion interaction : 0.123933E+01 0.309832E+00 - structure factors : 0.322824E-01 0.807059E-02 - phase factors : 0.567436E-04 0.141859E-04 - masking and packing : 0.452042E-01 0.113010E-01 - queue fft : 0.180547E+00 0.451368E-01 - queue fft (serial) : 0.100205E+00 0.250513E-01 - queue fft (message passing): 0.658445E-01 0.164611E-01 + exchange correlation : 0.141032E-01 0.352579E-02 + local pseudopotentials : 0.423527E-02 0.105882E-02 + non-local pseudopotentials : 0.516165E+00 0.129041E+00 + hartree potentials : 0.635386E-03 0.158846E-03 + ion-ion interaction : 0.124222E+01 0.310555E+00 + structure factors : 0.309834E-01 0.774586E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.444057E-01 0.111014E-01 + queue fft : 0.176652E+00 0.441630E-01 + queue fft (serial) : 0.993912E-01 0.248478E-01 + queue fft (message passing): 0.624893E-01 0.156223E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:46 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -208.48869109 -2.9D-02 0.39203 0.14729 0.00534 0.02670 1682.4 +@ 34 -208.48869109 -2.9D-02 0.39203 0.14729 0.00534 0.02670 1711.0 **************************************************** @@ -34869,7 +34876,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -34982,7 +34989,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085024090E+03 -0.13456E-03 0.23983E-01 @@ -34991,7 +34998,7 @@ Time spent doing total step 40 -0.2085026507E+03 -0.26561E-08 0.21153E-08 50 -0.2085026507E+03 -0.80563E-09 0.70005E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:19:08 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:37:06 2011 <<< == Summary Of Results == @@ -35097,40 +35104,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306691E+01 - main loop : 0.155707E+02 - epilogue : 0.360661E-01 - total : 0.186736E+02 - cputime/step: 0.151171E+00 ( 103 evalulations, 44 linesearches) + prologue : 0.304635E+01 + main loop : 0.166154E+02 + epilogue : 0.372729E-01 + total : 0.196990E+02 + cputime/step: 0.161314E+00 ( 103 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.124860E+00 0.121223E-02 - dot products : 0.296691E+01 0.288050E-01 - geodesic : 0.294189E+01 0.285620E-01 - ffm_dgemm : 0.537354E+00 0.521703E-02 - fmf_dgemm : 0.216945E+01 0.210626E-01 - m_diagonalize : 0.510848E-01 0.495969E-03 + FFTs : 0.128115E+00 0.124384E-02 + dot products : 0.336454E+01 0.326654E-01 + geodesic : 0.309956E+01 0.300928E-01 + ffm_dgemm : 0.525374E+00 0.510072E-02 + fmf_dgemm : 0.228719E+01 0.222057E-01 + m_diagonalize : 0.513201E-01 0.498253E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.367045E+00 0.356355E-02 - local pseudopotentials : 0.540018E-03 0.524289E-05 - non-local pseudopotentials : 0.373333E+01 0.362459E-01 - hartree potentials : 0.144401E-01 0.140195E-03 - ion-ion interaction : 0.149089E+01 0.144746E-01 - structure factors : 0.118469E+00 0.115018E-02 - phase factors : 0.591278E-04 0.574056E-06 - masking and packing : 0.490332E+00 0.476051E-02 - queue fft : 0.480059E+01 0.466077E-01 - queue fft (serial) : 0.262800E+01 0.255146E-01 - queue fft (message passing): 0.180178E+01 0.174930E-01 + exchange correlation : 0.362958E+00 0.352386E-02 + local pseudopotentials : 0.571966E-03 0.555307E-05 + non-local pseudopotentials : 0.431463E+01 0.418896E-01 + hartree potentials : 0.161366E-01 0.156666E-03 + ion-ion interaction : 0.147875E+01 0.143568E-01 + structure factors : 0.123149E+00 0.119562E-02 + phase factors : 0.631809E-04 0.613407E-06 + masking and packing : 0.457325E+00 0.444005E-02 + queue fft : 0.484536E+01 0.470423E-01 + queue fft (serial) : 0.259272E+01 0.251721E-01 + queue fft (message passing): 0.183710E+01 0.178359E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:19:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:37:06 2011 <<< Line search: step= 1.00 grad=-1.1D-02 hess=-2.6D-03 energy= -208.502651 mode=negative new step= 2.00 predicted energy= -208.521896 @@ -35149,7 +35156,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:19:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:37:06 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -35262,7 +35269,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:19:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:37:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085095678E+03 -0.12963E-03 0.24164E-01 @@ -35271,7 +35278,7 @@ Time spent doing total step 40 -0.2085097990E+03 -0.20068E-08 0.21628E-08 50 -0.2085097990E+03 -0.91644E-09 0.18739E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:19:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:37:24 2011 <<< == Summary Of Results == @@ -35377,40 +35384,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308135E+01 - main loop : 0.148246E+02 - epilogue : 0.360909E-01 - total : 0.179421E+02 - cputime/step: 0.152831E+00 ( 97 evalulations, 42 linesearches) + prologue : 0.304652E+01 + main loop : 0.148411E+02 + epilogue : 0.369501E-01 + total : 0.179246E+02 + cputime/step: 0.153001E+00 ( 97 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.116503E+00 0.120106E-02 - dot products : 0.276961E+01 0.285526E-01 - geodesic : 0.285454E+01 0.294283E-01 - ffm_dgemm : 0.512278E+00 0.528121E-02 - fmf_dgemm : 0.212013E+01 0.218570E-01 - m_diagonalize : 0.482142E-01 0.497054E-03 + FFTs : 0.122342E+00 0.126126E-02 + dot products : 0.274574E+01 0.283066E-01 + geodesic : 0.289266E+01 0.298213E-01 + ffm_dgemm : 0.493708E+00 0.508977E-02 + fmf_dgemm : 0.215501E+01 0.222166E-01 + m_diagonalize : 0.482252E-01 0.497167E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342812E+00 0.353414E-02 - local pseudopotentials : 0.571012E-03 0.588673E-05 - non-local pseudopotentials : 0.350135E+01 0.360964E-01 - hartree potentials : 0.136924E-01 0.141159E-03 - ion-ion interaction : 0.147642E+01 0.152208E-01 - structure factors : 0.118667E+00 0.122337E-02 - phase factors : 0.619888E-04 0.639060E-06 - masking and packing : 0.493227E+00 0.508482E-02 - queue fft : 0.454811E+01 0.468877E-01 - queue fft (serial) : 0.247315E+01 0.254964E-01 - queue fft (message passing): 0.172591E+01 0.177929E-01 + exchange correlation : 0.342303E+00 0.352890E-02 + local pseudopotentials : 0.568867E-03 0.586461E-05 + non-local pseudopotentials : 0.354558E+01 0.365523E-01 + hartree potentials : 0.143754E-01 0.148200E-03 + ion-ion interaction : 0.148148E+01 0.152730E-01 + structure factors : 0.114888E+00 0.118442E-02 + phase factors : 0.660419E-04 0.680845E-06 + masking and packing : 0.424626E+00 0.437759E-02 + queue fft : 0.438970E+01 0.452547E-01 + queue fft (serial) : 0.245176E+01 0.252759E-01 + queue fft (message passing): 0.158153E+01 0.163044E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:19:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:37:24 2011 <<< -------- Step 35 @@ -35501,7 +35508,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:19:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:37:24 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -35589,12 +35596,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:19:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:37:24 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085097990E+03 -0.45233E-09 0.53790E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:19:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:37:25 2011 <<< == Summary Of Results == @@ -35777,44 +35784,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223782E+00 - main loop : 0.561605E+01 - epilogue : 0.368578E-01 - total : 0.587669E+01 - cputime/step: 0.140401E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223514E+00 + main loop : 0.560300E+01 + epilogue : 0.382471E-01 + total : 0.586476E+01 + cputime/step: 0.140075E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.325325E-01 0.813311E-02 - dot products : 0.336537E+00 0.841343E-01 - geodesic : 0.440562E-01 0.110140E-01 - ffm_dgemm : 0.146792E-01 0.366980E-02 - fmf_dgemm : 0.407331E-01 0.101833E-01 - m_diagonalize : 0.236011E-02 0.590026E-03 + FFTs : 0.347424E-01 0.868559E-02 + dot products : 0.375823E+00 0.939557E-01 + geodesic : 0.474401E-01 0.118600E-01 + ffm_dgemm : 0.138619E-01 0.346547E-02 + fmf_dgemm : 0.439682E-01 0.109921E-01 + m_diagonalize : 0.238276E-02 0.595689E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142999E-01 0.357497E-02 - local pseudopotentials : 0.432205E-02 0.108051E-02 - non-local pseudopotentials : 0.548607E+00 0.137152E+00 - hartree potentials : 0.618219E-03 0.154555E-03 - ion-ion interaction : 0.125484E+01 0.313709E+00 - structure factors : 0.323479E-01 0.808698E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.438731E-01 0.109683E-01 - queue fft : 0.183397E+00 0.458491E-01 - queue fft (serial) : 0.101182E+00 0.252956E-01 - queue fft (message passing): 0.676153E-01 0.169038E-01 + exchange correlation : 0.144300E-01 0.360751E-02 + local pseudopotentials : 0.438762E-02 0.109690E-02 + non-local pseudopotentials : 0.599481E+00 0.149870E+00 + hartree potentials : 0.677824E-03 0.169456E-03 + ion-ion interaction : 0.124322E+01 0.310804E+00 + structure factors : 0.316999E-01 0.792497E-02 + phase factors : 0.729561E-04 0.182390E-04 + masking and packing : 0.460577E-01 0.115144E-01 + queue fft : 0.187965E+00 0.469913E-01 + queue fft (serial) : 0.100546E+00 0.251365E-01 + queue fft (message passing): 0.713360E-01 0.178340E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:19:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:37:30 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -208.50979900 -2.1D-02 0.42260 0.11724 0.00508 0.02223 1724.9 +@ 35 -208.50979900 -2.1D-02 0.42260 0.11724 0.00508 0.02223 1754.6 **************************************************** @@ -35832,7 +35839,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:19:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:37:30 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -35947,7 +35954,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:19:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:37:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085121670E+03 -0.24642E-04 0.42438E-02 @@ -35955,7 +35962,7 @@ Time spent doing total step 30 -0.2085122117E+03 -0.12339E-07 0.14571E-07 40 -0.2085122117E+03 -0.73058E-09 0.80303E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:19:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:37:47 2011 <<< == Summary Of Results == @@ -36061,40 +36068,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312667E+01 - main loop : 0.135670E+02 - epilogue : 0.371840E-01 - total : 0.167308E+02 - cputime/step: 0.150744E+00 ( 90 evalulations, 40 linesearches) + prologue : 0.305612E+01 + main loop : 0.144447E+02 + epilogue : 0.368581E-01 + total : 0.175376E+02 + cputime/step: 0.160496E+00 ( 90 evalulations, 40 linesearches) Time spent doing total step - FFTs : 0.109184E+00 0.121316E-02 - dot products : 0.250796E+01 0.278662E-01 - geodesic : 0.258862E+01 0.287624E-01 - ffm_dgemm : 0.499031E+00 0.554479E-02 - fmf_dgemm : 0.203404E+01 0.226004E-01 - m_diagonalize : 0.471897E-01 0.524330E-03 + FFTs : 0.111154E+00 0.123505E-02 + dot products : 0.287193E+01 0.319103E-01 + geodesic : 0.271905E+01 0.302117E-01 + ffm_dgemm : 0.483112E+00 0.536791E-02 + fmf_dgemm : 0.214218E+01 0.238020E-01 + m_diagonalize : 0.478303E-01 0.531448E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.321968E+00 0.357742E-02 - local pseudopotentials : 0.548840E-03 0.609822E-05 - non-local pseudopotentials : 0.318747E+01 0.354163E-01 - hartree potentials : 0.128567E-01 0.142852E-03 - ion-ion interaction : 0.120023E+01 0.133359E-01 - structure factors : 0.975103E-01 0.108345E-02 - phase factors : 0.617504E-04 0.686116E-06 - masking and packing : 0.452421E+00 0.502690E-02 - queue fft : 0.428218E+01 0.475798E-01 - queue fft (serial) : 0.233796E+01 0.259773E-01 - queue fft (message passing): 0.161942E+01 0.179936E-01 + exchange correlation : 0.317487E+00 0.352763E-02 + local pseudopotentials : 0.584126E-03 0.649028E-05 + non-local pseudopotentials : 0.378540E+01 0.420600E-01 + hartree potentials : 0.145047E-01 0.161163E-03 + ion-ion interaction : 0.118287E+01 0.131429E-01 + structure factors : 0.105490E+00 0.117211E-02 + phase factors : 0.610352E-04 0.678168E-06 + masking and packing : 0.402389E+00 0.447099E-02 + queue fft : 0.422055E+01 0.468950E-01 + queue fft (serial) : 0.226336E+01 0.251485E-01 + queue fft (message passing): 0.159630E+01 0.177366E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:19:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:37:47 2011 <<< Line search: step= 1.00 grad=-4.1D-03 hess= 1.7D-03 energy= -208.512212 mode=downhill new step= 1.23 predicted energy= -208.512298 @@ -36113,7 +36120,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:19:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:37:47 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -36226,7 +36233,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:19:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:37:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085128879E+03 -0.11259E-05 0.21926E-03 @@ -36234,7 +36241,7 @@ Time spent doing total step 30 -0.2085128900E+03 -0.11504E-08 0.73899E-09 40 -0.2085128900E+03 -0.78528E-09 0.41353E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:20:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:38:02 2011 <<< == Summary Of Results == @@ -36340,40 +36347,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.310189E+01 - main loop : 0.112294E+02 - epilogue : 0.355420E-01 - total : 0.143668E+02 - cputime/step: 0.155964E+00 ( 72 evalulations, 31 linesearches) + prologue : 0.305428E+01 + main loop : 0.117989E+02 + epilogue : 0.367770E-01 + total : 0.148899E+02 + cputime/step: 0.163873E+00 ( 72 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.870359E-01 0.120883E-02 - dot products : 0.208840E+01 0.290056E-01 - geodesic : 0.210192E+01 0.291933E-01 - ffm_dgemm : 0.379603E+00 0.527227E-02 - fmf_dgemm : 0.157145E+01 0.218256E-01 - m_diagonalize : 0.366054E-01 0.508408E-03 + FFTs : 0.898032E-01 0.124727E-02 + dot products : 0.230105E+01 0.319591E-01 + geodesic : 0.221138E+01 0.307137E-01 + ffm_dgemm : 0.371917E+00 0.516552E-02 + fmf_dgemm : 0.165931E+01 0.230459E-01 + m_diagonalize : 0.371132E-01 0.515461E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.256935E+00 0.356854E-02 - local pseudopotentials : 0.582218E-03 0.808636E-05 - non-local pseudopotentials : 0.268649E+01 0.373123E-01 - hartree potentials : 0.102923E-01 0.142948E-03 - ion-ion interaction : 0.119591E+01 0.166099E-01 - structure factors : 0.904472E-01 0.125621E-02 - phase factors : 0.629425E-04 0.874201E-06 - masking and packing : 0.351830E+00 0.488653E-02 - queue fft : 0.338024E+01 0.469477E-01 - queue fft (serial) : 0.185476E+01 0.257606E-01 - queue fft (message passing): 0.126351E+01 0.175487E-01 + exchange correlation : 0.254114E+00 0.352936E-02 + local pseudopotentials : 0.551939E-03 0.766582E-05 + non-local pseudopotentials : 0.303023E+01 0.420865E-01 + hartree potentials : 0.113807E-01 0.158065E-03 + ion-ion interaction : 0.118288E+01 0.164289E-01 + structure factors : 0.936425E-01 0.130059E-02 + phase factors : 0.619888E-04 0.860956E-06 + masking and packing : 0.321980E+00 0.447194E-02 + queue fft : 0.335105E+01 0.465424E-01 + queue fft (serial) : 0.180968E+01 0.251345E-01 + queue fft (message passing): 0.125595E+01 0.174437E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:20:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:38:02 2011 <<< -------- Step 36 @@ -36464,7 +36471,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:20:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:38:02 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -36552,12 +36559,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:20:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:38:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085128900E+03 -0.35588E-09 0.36274E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:20:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:38:03 2011 <<< == Summary Of Results == @@ -36740,44 +36747,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223944E+00 - main loop : 0.562949E+01 - epilogue : 0.378871E-01 - total : 0.589132E+01 - cputime/step: 0.140737E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.225099E+00 + main loop : 0.561811E+01 + epilogue : 0.364721E-01 + total : 0.587968E+01 + cputime/step: 0.140453E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.341125E-01 0.852811E-02 - dot products : 0.337960E+00 0.844901E-01 - geodesic : 0.448143E-01 0.112036E-01 - ffm_dgemm : 0.138021E-01 0.345051E-02 - fmf_dgemm : 0.412858E-01 0.103214E-01 - m_diagonalize : 0.238800E-02 0.597000E-03 + FFTs : 0.340195E-01 0.850487E-02 + dot products : 0.379347E+00 0.948368E-01 + geodesic : 0.488307E-01 0.122077E-01 + ffm_dgemm : 0.137353E-01 0.343382E-02 + fmf_dgemm : 0.445774E-01 0.111443E-01 + m_diagonalize : 0.237226E-02 0.593066E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142846E-01 0.357115E-02 - local pseudopotentials : 0.500584E-02 0.125146E-02 - non-local pseudopotentials : 0.553289E+00 0.138322E+00 - hartree potentials : 0.585079E-03 0.146270E-03 - ion-ion interaction : 0.127114E+01 0.317784E+00 - structure factors : 0.323339E-01 0.808346E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.453153E-01 0.113288E-01 - queue fft : 0.185601E+00 0.464002E-01 - queue fft (serial) : 0.101551E+00 0.253877E-01 - queue fft (message passing): 0.691626E-01 0.172907E-01 + exchange correlation : 0.140998E-01 0.352496E-02 + local pseudopotentials : 0.436831E-02 0.109208E-02 + non-local pseudopotentials : 0.613240E+00 0.153310E+00 + hartree potentials : 0.659704E-03 0.164926E-03 + ion-ion interaction : 0.124251E+01 0.310627E+00 + structure factors : 0.318830E-01 0.797075E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.448191E-01 0.112048E-01 + queue fft : 0.186682E+00 0.466706E-01 + queue fft (serial) : 0.100465E+00 0.251161E-01 + queue fft (message passing): 0.701110E-01 0.175278E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:20:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:38:08 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -208.51288999 -3.1D-03 0.38249 0.11373 0.00127 0.00398 1761.9 +@ 36 -208.51288999 -3.1D-03 0.38249 0.11373 0.00127 0.00398 1792.9 **************************************************** @@ -36795,7 +36802,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:20:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:38:08 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -36910,7 +36917,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:20:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:38:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085192735E+03 -0.85341E-04 0.16544E-01 @@ -36919,7 +36926,7 @@ Time spent doing total step 40 -0.2085194299E+03 -0.39467E-08 0.45145E-08 50 -0.2085194299E+03 -0.90047E-09 0.89638E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:20:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:38:27 2011 <<< == Summary Of Results == @@ -37025,40 +37032,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307966E+01 - main loop : 0.152167E+02 - epilogue : 0.359299E-01 - total : 0.183323E+02 - cputime/step: 0.149183E+00 ( 102 evalulations, 45 linesearches) + prologue : 0.305800E+01 + main loop : 0.162168E+02 + epilogue : 0.358882E-01 + total : 0.193107E+02 + cputime/step: 0.158988E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.127596E+00 0.125094E-02 - dot products : 0.279016E+01 0.273545E-01 - geodesic : 0.293660E+01 0.287902E-01 - ffm_dgemm : 0.561051E+00 0.550050E-02 - fmf_dgemm : 0.222800E+01 0.218431E-01 - m_diagonalize : 0.527909E-01 0.517558E-03 + FFTs : 0.126262E+00 0.123786E-02 + dot products : 0.321877E+01 0.315566E-01 + geodesic : 0.303065E+01 0.297123E-01 + ffm_dgemm : 0.533739E+00 0.523273E-02 + fmf_dgemm : 0.229838E+01 0.225331E-01 + m_diagonalize : 0.529199E-01 0.518822E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.360799E+00 0.353725E-02 - local pseudopotentials : 0.578880E-03 0.567530E-05 - non-local pseudopotentials : 0.340639E+01 0.333959E-01 - hartree potentials : 0.136945E-01 0.134260E-03 - ion-ion interaction : 0.147707E+01 0.144810E-01 - structure factors : 0.112293E+00 0.110091E-02 - phase factors : 0.581741E-04 0.570335E-06 - masking and packing : 0.525012E+00 0.514717E-02 - queue fft : 0.483798E+01 0.474312E-01 - queue fft (serial) : 0.260170E+01 0.255069E-01 - queue fft (message passing): 0.187696E+01 0.184016E-01 + exchange correlation : 0.358988E+00 0.351949E-02 + local pseudopotentials : 0.575066E-03 0.563790E-05 + non-local pseudopotentials : 0.414821E+01 0.406687E-01 + hartree potentials : 0.161669E-01 0.158499E-03 + ion-ion interaction : 0.147831E+01 0.144933E-01 + structure factors : 0.122645E+00 0.120240E-02 + phase factors : 0.619888E-04 0.607734E-06 + masking and packing : 0.449195E+00 0.440388E-02 + queue fft : 0.474166E+01 0.464868E-01 + queue fft (serial) : 0.256434E+01 0.251406E-01 + queue fft (message passing): 0.177576E+01 0.174094E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:20:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:38:28 2011 <<< Line search: step= 1.00 grad=-6.6D-03 hess= 1.3D-05 energy= -208.519430 mode=restrict new step= 4.00 predicted energy= -208.538892 @@ -37077,7 +37084,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:20:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:38:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -37192,7 +37199,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:20:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:38:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085127902E+03 -0.72059E-03 0.14574E+00 @@ -37202,7 +37209,7 @@ Time spent doing total step 50 -0.2085141193E+03 -0.29501E-08 0.28384E-08 60 -0.2085141193E+03 -0.69480E-09 0.78901E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:20:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:38:50 2011 <<< == Summary Of Results == @@ -37308,40 +37315,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307841E+01 - main loop : 0.188527E+02 - epilogue : 0.356839E-01 - total : 0.219668E+02 - cputime/step: 0.153274E+00 ( 123 evalulations, 54 linesearches) + prologue : 0.307231E+01 + main loop : 0.198812E+02 + epilogue : 0.375319E-01 + total : 0.229910E+02 + cputime/step: 0.161635E+00 ( 123 evalulations, 54 linesearches) Time spent doing total step - FFTs : 0.146823E+00 0.119368E-02 - dot products : 0.366491E+01 0.297960E-01 - geodesic : 0.378115E+01 0.307410E-01 - ffm_dgemm : 0.647155E+00 0.526142E-02 - fmf_dgemm : 0.267569E+01 0.217536E-01 - m_diagonalize : 0.623085E-01 0.506574E-03 + FFTs : 0.152217E+00 0.123754E-02 + dot products : 0.401550E+01 0.326464E-01 + geodesic : 0.400765E+01 0.325825E-01 + ffm_dgemm : 0.644331E+00 0.523846E-02 + fmf_dgemm : 0.285220E+01 0.231886E-01 + m_diagonalize : 0.632179E-01 0.513966E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.434544E+00 0.353288E-02 - local pseudopotentials : 0.637054E-03 0.517930E-05 - non-local pseudopotentials : 0.454890E+01 0.369829E-01 - hartree potentials : 0.173390E-01 0.140967E-03 - ion-ion interaction : 0.177223E+01 0.144084E-01 - structure factors : 0.139831E+00 0.113683E-02 - phase factors : 0.600815E-04 0.488467E-06 - masking and packing : 0.593919E+00 0.482861E-02 - queue fft : 0.569131E+01 0.462708E-01 - queue fft (serial) : 0.310277E+01 0.252258E-01 - queue fft (message passing): 0.213450E+01 0.173537E-01 + exchange correlation : 0.432889E+00 0.351942E-02 + local pseudopotentials : 0.619888E-03 0.503974E-05 + non-local pseudopotentials : 0.505196E+01 0.410728E-01 + hartree potentials : 0.190148E-01 0.154592E-03 + ion-ion interaction : 0.177391E+01 0.144220E-01 + structure factors : 0.144572E+00 0.117539E-02 + phase factors : 0.588894E-04 0.478776E-06 + masking and packing : 0.537384E+00 0.436898E-02 + queue fft : 0.570841E+01 0.464098E-01 + queue fft (serial) : 0.308954E+01 0.251182E-01 + queue fft (message passing): 0.212603E+01 0.172848E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:20:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:38:51 2011 <<< warning: line search expected E= -208.538892 found E= -208.514119 Backtracking to alpha= 1.00 -------- @@ -37433,7 +37440,7 @@ warning: line search expected E= -208.538892 found E= -208.514119 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:20:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:38:51 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -37548,7 +37555,7 @@ warning: line search expected E= -208.538892 found E= -208.514119 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:20:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:38:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085180584E+03 -0.73993E-03 0.14574E+00 @@ -37558,7 +37565,7 @@ warning: line search expected E= -208.538892 found E= -208.514119 Backtracki 50 -0.2085194299E+03 -0.16958E-08 0.14043E-08 60 -0.2085194299E+03 -0.72723E-09 0.15586E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:21:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:39:13 2011 <<< == Summary Of Results == @@ -37741,44 +37748,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.307793E+01 - main loop : 0.228452E+02 - epilogue : 0.357389E-01 - total : 0.259589E+02 - cputime/step: 0.190377E+00 ( 120 evalulations, 52 linesearches) + prologue : 0.305588E+01 + main loop : 0.239495E+02 + epilogue : 0.366321E-01 + total : 0.270420E+02 + cputime/step: 0.199579E+00 ( 120 evalulations, 52 linesearches) Time spent doing total step - FFTs : 0.173035E+00 0.144196E-02 - dot products : 0.369609E+01 0.308008E-01 - geodesic : 0.362167E+01 0.301806E-01 - ffm_dgemm : 0.633552E+00 0.527960E-02 - fmf_dgemm : 0.256116E+01 0.213430E-01 - m_diagonalize : 0.600941E-01 0.500784E-03 + FFTs : 0.174944E+00 0.145787E-02 + dot products : 0.414124E+01 0.345103E-01 + geodesic : 0.375760E+01 0.313134E-01 + ffm_dgemm : 0.617036E+00 0.514197E-02 + fmf_dgemm : 0.266903E+01 0.222420E-01 + m_diagonalize : 0.602639E-01 0.502199E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.423815E+00 0.353179E-02 - local pseudopotentials : 0.427103E-02 0.355919E-04 - non-local pseudopotentials : 0.455705E+01 0.379754E-01 - hartree potentials : 0.167215E-01 0.139346E-03 - ion-ion interaction : 0.271644E+01 0.226370E-01 - structure factors : 0.153192E+00 0.127660E-02 - phase factors : 0.607967E-04 0.506639E-06 - masking and packing : 0.598545E+00 0.498788E-02 - queue fft : 0.560347E+01 0.466956E-01 - queue fft (serial) : 0.304690E+01 0.253908E-01 - queue fft (message passing): 0.212861E+01 0.177384E-01 + exchange correlation : 0.423321E+00 0.352767E-02 + local pseudopotentials : 0.434113E-02 0.361760E-04 + non-local pseudopotentials : 0.525949E+01 0.438291E-01 + hartree potentials : 0.186121E-01 0.155101E-03 + ion-ion interaction : 0.272529E+01 0.227108E-01 + structure factors : 0.161155E+00 0.134296E-02 + phase factors : 0.612736E-04 0.510613E-06 + masking and packing : 0.544518E+00 0.453765E-02 + queue fft : 0.560324E+01 0.466937E-01 + queue fft (serial) : 0.302311E+01 0.251926E-01 + queue fft (message passing): 0.210653E+01 0.175544E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:21:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:39:18 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 37 -208.51942988 -6.5D-03 0.35257 0.10537 0.00138 0.00396 1828.1 +@ 37 -208.51942988 -6.5D-03 0.35257 0.10537 0.00138 0.00396 1862.2 **************************************************** @@ -37796,7 +37803,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:21:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:39:18 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -37911,7 +37918,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:21:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:39:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085166580E+03 -0.15448E-03 0.34127E-01 @@ -37920,7 +37927,7 @@ Time spent doing total step 40 -0.2085169359E+03 -0.39801E-08 0.53513E-08 50 -0.2085169359E+03 -0.87992E-09 0.15474E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:21:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:39:37 2011 <<< == Summary Of Results == @@ -38026,40 +38033,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308422E+01 - main loop : 0.156702E+02 - epilogue : 0.355260E-01 - total : 0.187900E+02 - cputime/step: 0.149240E+00 ( 105 evalulations, 46 linesearches) + prologue : 0.305686E+01 + main loop : 0.166951E+02 + epilogue : 0.357430E-01 + total : 0.197877E+02 + cputime/step: 0.159001E+00 ( 105 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.127094E+00 0.121042E-02 - dot products : 0.294400E+01 0.280381E-01 - geodesic : 0.299777E+01 0.285502E-01 - ffm_dgemm : 0.561516E+00 0.534777E-02 - fmf_dgemm : 0.225243E+01 0.214517E-01 - m_diagonalize : 0.540354E-01 0.514623E-03 + FFTs : 0.129575E+00 0.123405E-02 + dot products : 0.335182E+01 0.319221E-01 + geodesic : 0.311735E+01 0.296890E-01 + ffm_dgemm : 0.544216E+00 0.518301E-02 + fmf_dgemm : 0.235159E+01 0.223961E-01 + m_diagonalize : 0.537245E-01 0.511662E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371171E+00 0.353496E-02 - local pseudopotentials : 0.603914E-03 0.575156E-05 - non-local pseudopotentials : 0.366188E+01 0.348750E-01 - hartree potentials : 0.144749E-01 0.137856E-03 - ion-ion interaction : 0.147624E+01 0.140595E-01 - structure factors : 0.115577E+00 0.110073E-02 - phase factors : 0.600815E-04 0.572205E-06 - masking and packing : 0.524312E+00 0.499344E-02 - queue fft : 0.491936E+01 0.468510E-01 - queue fft (serial) : 0.267531E+01 0.254792E-01 - queue fft (message passing): 0.186121E+01 0.177258E-01 + exchange correlation : 0.370245E+00 0.352614E-02 + local pseudopotentials : 0.629187E-03 0.599225E-05 + non-local pseudopotentials : 0.434346E+01 0.413663E-01 + hartree potentials : 0.164063E-01 0.156250E-03 + ion-ion interaction : 0.147791E+01 0.140753E-01 + structure factors : 0.123927E+00 0.118026E-02 + phase factors : 0.760555E-04 0.724338E-06 + masking and packing : 0.463887E+00 0.441797E-02 + queue fft : 0.488408E+01 0.465150E-01 + queue fft (serial) : 0.262836E+01 0.250320E-01 + queue fft (message passing): 0.183248E+01 0.174522E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:21:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:39:37 2011 <<< Line search: step= 1.00 grad=-7.0D-03 hess= 9.5D-03 energy= -208.516936 mode=bracket new step= 0.37 predicted energy= -208.520732 @@ -38078,7 +38085,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:21:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:39:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -38191,7 +38198,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:21:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:39:40 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085160426E+03 -0.65841E-04 0.13510E-01 @@ -38200,7 +38207,7 @@ Time spent doing total step 40 -0.2085161630E+03 -0.16525E-08 0.22258E-08 50 -0.2085161630E+03 -0.79757E-09 0.26418E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:21:52 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:39:56 2011 <<< == Summary Of Results == @@ -38306,40 +38313,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306590E+01 - main loop : 0.147836E+02 - epilogue : 0.390320E-01 - total : 0.178885E+02 - cputime/step: 0.149329E+00 ( 99 evalulations, 43 linesearches) + prologue : 0.304619E+01 + main loop : 0.152902E+02 + epilogue : 0.372989E-01 + total : 0.183737E+02 + cputime/step: 0.154446E+00 ( 99 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.119818E+00 0.121028E-02 - dot products : 0.283423E+01 0.286286E-01 - geodesic : 0.281613E+01 0.284458E-01 - ffm_dgemm : 0.524688E+00 0.529988E-02 - fmf_dgemm : 0.203931E+01 0.205990E-01 - m_diagonalize : 0.500333E-01 0.505387E-03 + FFTs : 0.122110E+00 0.123344E-02 + dot products : 0.304846E+01 0.307925E-01 + geodesic : 0.286852E+01 0.289749E-01 + ffm_dgemm : 0.512823E+00 0.518003E-02 + fmf_dgemm : 0.208663E+01 0.210771E-01 + m_diagonalize : 0.505381E-01 0.510485E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.349746E+00 0.353279E-02 - local pseudopotentials : 0.747919E-03 0.755474E-05 - non-local pseudopotentials : 0.343923E+01 0.347397E-01 - hartree potentials : 0.134652E-01 0.136012E-03 - ion-ion interaction : 0.147641E+01 0.149133E-01 - structure factors : 0.113976E+00 0.115128E-02 - phase factors : 0.557899E-04 0.563535E-06 - masking and packing : 0.495482E+00 0.500487E-02 - queue fft : 0.458818E+01 0.463453E-01 - queue fft (serial) : 0.251357E+01 0.253896E-01 - queue fft (message passing): 0.171963E+01 0.173700E-01 + exchange correlation : 0.349296E+00 0.352824E-02 + local pseudopotentials : 0.568151E-03 0.573890E-05 + non-local pseudopotentials : 0.378686E+01 0.382511E-01 + hartree potentials : 0.148637E-01 0.150139E-03 + ion-ion interaction : 0.147867E+01 0.149361E-01 + structure factors : 0.118383E+00 0.119578E-02 + phase factors : 0.729561E-04 0.736930E-06 + masking and packing : 0.435869E+00 0.440272E-02 + queue fft : 0.450986E+01 0.455541E-01 + queue fft (serial) : 0.248327E+01 0.250835E-01 + queue fft (message passing): 0.164412E+01 0.166073E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:21:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:39:56 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -38355,7 +38362,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:21:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:39:56 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -38468,7 +38475,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:21:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:39:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085200432E+03 -0.13528E-04 0.26441E-02 @@ -38476,7 +38483,7 @@ Time spent doing total step 30 -0.2085200679E+03 -0.52383E-08 0.16089E-07 40 -0.2085200679E+03 -0.94077E-09 0.23234E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:22:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:40:11 2011 <<< == Summary Of Results == @@ -38582,40 +38589,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309321E+01 - main loop : 0.122493E+02 - epilogue : 0.360160E-01 - total : 0.153785E+02 - cputime/step: 0.151226E+00 ( 81 evalulations, 35 linesearches) + prologue : 0.305092E+01 + main loop : 0.125112E+02 + epilogue : 0.372059E-01 + total : 0.155993E+02 + cputime/step: 0.154459E+00 ( 81 evalulations, 35 linesearches) Time spent doing total step - FFTs : 0.997386E-01 0.123134E-02 - dot products : 0.232393E+01 0.286904E-01 - geodesic : 0.233773E+01 0.288609E-01 - ffm_dgemm : 0.426342E+00 0.526349E-02 - fmf_dgemm : 0.171692E+01 0.211965E-01 - m_diagonalize : 0.406911E-01 0.502360E-03 + FFTs : 0.100171E+00 0.123667E-02 + dot products : 0.239169E+01 0.295270E-01 + geodesic : 0.239177E+01 0.295281E-01 + ffm_dgemm : 0.412688E+00 0.509491E-02 + fmf_dgemm : 0.176879E+01 0.218369E-01 + m_diagonalize : 0.409930E-01 0.506086E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286396E+00 0.353575E-02 - local pseudopotentials : 0.589132E-03 0.727324E-05 - non-local pseudopotentials : 0.289727E+01 0.357688E-01 - hartree potentials : 0.114012E-01 0.140755E-03 - ion-ion interaction : 0.118136E+01 0.145847E-01 - structure factors : 0.933867E-01 0.115292E-02 - phase factors : 0.560284E-04 0.691708E-06 - masking and packing : 0.395734E+00 0.488560E-02 - queue fft : 0.376726E+01 0.465094E-01 - queue fft (serial) : 0.205163E+01 0.253287E-01 - queue fft (message passing): 0.142653E+01 0.176115E-01 + exchange correlation : 0.285381E+00 0.352322E-02 + local pseudopotentials : 0.552893E-03 0.682584E-05 + non-local pseudopotentials : 0.306514E+01 0.378412E-01 + hartree potentials : 0.124116E-01 0.153230E-03 + ion-ion interaction : 0.118342E+01 0.146101E-01 + structure factors : 0.950894E-01 0.117394E-02 + phase factors : 0.581741E-04 0.718199E-06 + masking and packing : 0.353514E+00 0.436438E-02 + queue fft : 0.369681E+01 0.456396E-01 + queue fft (serial) : 0.204234E+01 0.252141E-01 + queue fft (message passing): 0.134901E+01 0.166544E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:22:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:40:11 2011 <<< warning: line search wanted E= -208.520732 found E= -208.516163 Backtracked to alpha= 0.09 -------- @@ -38707,7 +38714,7 @@ warning: line search wanted E= -208.520732 found E= -208.516163 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:22:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:40:11 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -38795,12 +38802,12 @@ warning: line search wanted E= -208.520732 found E= -208.516163 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:22:08 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:40:12 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085200679E+03 -0.45637E-09 0.41251E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:22:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:40:12 2011 <<< == Summary Of Results == @@ -38983,44 +38990,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220754E+00 - main loop : 0.555683E+01 - epilogue : 0.363338E-01 - total : 0.581392E+01 - cputime/step: 0.138921E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222592E+00 + main loop : 0.563081E+01 + epilogue : 0.365179E-01 + total : 0.588992E+01 + cputime/step: 0.140770E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.330868E-01 0.827169E-02 - dot products : 0.336035E+00 0.840088E-01 - geodesic : 0.436852E-01 0.109213E-01 - ffm_dgemm : 0.138049E-01 0.345123E-02 - fmf_dgemm : 0.401342E-01 0.100335E-01 - m_diagonalize : 0.246096E-02 0.615239E-03 + FFTs : 0.337920E-01 0.844800E-02 + dot products : 0.392887E+00 0.982217E-01 + geodesic : 0.458920E-01 0.114730E-01 + ffm_dgemm : 0.140159E-01 0.350398E-02 + fmf_dgemm : 0.420957E-01 0.105239E-01 + m_diagonalize : 0.253296E-02 0.633240E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141289E-01 0.353223E-02 - local pseudopotentials : 0.494814E-02 0.123703E-02 - non-local pseudopotentials : 0.544473E+00 0.136118E+00 - hartree potentials : 0.586987E-03 0.146747E-03 - ion-ion interaction : 0.123975E+01 0.309937E+00 - structure factors : 0.317385E-01 0.793463E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.442050E-01 0.110512E-01 - queue fft : 0.184021E+00 0.460052E-01 - queue fft (serial) : 0.100960E+00 0.252400E-01 - queue fft (message passing): 0.685940E-01 0.171485E-01 + exchange correlation : 0.141051E-01 0.352627E-02 + local pseudopotentials : 0.445914E-02 0.111479E-02 + non-local pseudopotentials : 0.620084E+00 0.155021E+00 + hartree potentials : 0.666380E-03 0.166595E-03 + ion-ion interaction : 0.124255E+01 0.310637E+00 + structure factors : 0.314021E-01 0.785053E-02 + phase factors : 0.741482E-04 0.185370E-04 + masking and packing : 0.458097E-01 0.114524E-01 + queue fft : 0.190560E+00 0.476400E-01 + queue fft (serial) : 0.101344E+00 0.253360E-01 + queue fft (message passing): 0.729353E-01 0.182338E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:22:13 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:40:17 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 38 -208.52006792 -6.4D-04 0.34772 0.10423 0.00015 0.00043 1886.0 +@ 38 -208.52006792 -6.4D-04 0.34772 0.10423 0.00015 0.00043 1921.9 ok ok **************************************************** @@ -39038,7 +39045,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:22:13 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:40:17 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -39153,7 +39160,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:22:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:40:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085157349E+03 -0.43643E-03 0.91370E-01 @@ -39162,7 +39169,7 @@ Time spent doing total step 40 -0.2085165160E+03 -0.86202E-08 0.17038E-07 50 -0.2085165160E+03 -0.92888E-09 0.46193E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:22:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:40:38 2011 <<< == Summary Of Results == @@ -39268,40 +39275,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308811E+01 - main loop : 0.166780E+02 - epilogue : 0.358212E-01 - total : 0.198019E+02 - cputime/step: 0.151618E+00 ( 110 evalulations, 48 linesearches) + prologue : 0.306152E+01 + main loop : 0.178259E+02 + epilogue : 0.363982E-01 + total : 0.209238E+02 + cputime/step: 0.162053E+00 ( 110 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.131260E+00 0.119328E-02 - dot products : 0.323965E+01 0.294513E-01 - geodesic : 0.329687E+01 0.299715E-01 - ffm_dgemm : 0.577033E+00 0.524575E-02 - fmf_dgemm : 0.238839E+01 0.217127E-01 - m_diagonalize : 0.552220E-01 0.502018E-03 + FFTs : 0.135907E+00 0.123552E-02 + dot products : 0.367006E+01 0.333642E-01 + geodesic : 0.350693E+01 0.318812E-01 + ffm_dgemm : 0.569585E+00 0.517804E-02 + fmf_dgemm : 0.256163E+01 0.232876E-01 + m_diagonalize : 0.558555E-01 0.507777E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.388570E+00 0.353245E-02 - local pseudopotentials : 0.746965E-03 0.679059E-05 - non-local pseudopotentials : 0.406003E+01 0.369094E-01 - hartree potentials : 0.153315E-01 0.139377E-03 - ion-ion interaction : 0.148749E+01 0.135227E-01 - structure factors : 0.120350E+00 0.109409E-02 - phase factors : 0.648499E-04 0.589544E-06 - masking and packing : 0.537806E+00 0.488914E-02 - queue fft : 0.509848E+01 0.463498E-01 - queue fft (serial) : 0.277948E+01 0.252680E-01 - queue fft (message passing): 0.191354E+01 0.173958E-01 + exchange correlation : 0.387074E+00 0.351886E-02 + local pseudopotentials : 0.575781E-03 0.523437E-05 + non-local pseudopotentials : 0.468007E+01 0.425461E-01 + hartree potentials : 0.171654E-01 0.156049E-03 + ion-ion interaction : 0.147786E+01 0.134351E-01 + structure factors : 0.127160E+00 0.115600E-02 + phase factors : 0.767708E-04 0.697916E-06 + masking and packing : 0.485012E+00 0.440920E-02 + queue fft : 0.514444E+01 0.467676E-01 + queue fft (serial) : 0.275825E+01 0.250750E-01 + queue fft (message passing): 0.193605E+01 0.176005E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:22:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:40:38 2011 <<< Line search: step= 1.00 grad=-1.2D-02 hess= 1.5D-02 energy= -208.516516 mode=bracket new step= 0.38 predicted energy= -208.522271 @@ -39320,7 +39327,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:22:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:40:38 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -39433,7 +39440,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:22:36 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:40:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085179347E+03 -0.17907E-03 0.34588E-01 @@ -39442,7 +39449,7 @@ Time spent doing total step 40 -0.2085182633E+03 -0.36379E-08 0.66295E-08 50 -0.2085182633E+03 -0.94286E-09 0.11250E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:22:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:40:57 2011 <<< == Summary Of Results == @@ -39548,40 +39555,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306642E+01 - main loop : 0.152737E+02 - epilogue : 0.367920E-01 - total : 0.183769E+02 - cputime/step: 0.148288E+00 ( 103 evalulations, 45 linesearches) + prologue : 0.304443E+01 + main loop : 0.163517E+02 + epilogue : 0.372939E-01 + total : 0.194334E+02 + cputime/step: 0.158754E+00 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.122624E+00 0.119052E-02 - dot products : 0.295599E+01 0.286989E-01 - geodesic : 0.284533E+01 0.276246E-01 - ffm_dgemm : 0.541450E+00 0.525680E-02 - fmf_dgemm : 0.211156E+01 0.205006E-01 - m_diagonalize : 0.513587E-01 0.498628E-03 + FFTs : 0.127117E+00 0.123414E-02 + dot products : 0.338130E+01 0.328282E-01 + geodesic : 0.297980E+01 0.289301E-01 + ffm_dgemm : 0.534671E+00 0.519098E-02 + fmf_dgemm : 0.221196E+01 0.214754E-01 + m_diagonalize : 0.525525E-01 0.510218E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.363489E+00 0.352902E-02 - local pseudopotentials : 0.546932E-03 0.531002E-05 - non-local pseudopotentials : 0.366101E+01 0.355438E-01 - hartree potentials : 0.144012E-01 0.139817E-03 - ion-ion interaction : 0.147630E+01 0.143330E-01 - structure factors : 0.117990E+00 0.114553E-02 - phase factors : 0.588894E-04 0.571742E-06 - masking and packing : 0.498039E+00 0.483533E-02 - queue fft : 0.472499E+01 0.458737E-01 - queue fft (serial) : 0.260032E+01 0.252459E-01 - queue fft (message passing): 0.175323E+01 0.170217E-01 + exchange correlation : 0.363143E+00 0.352566E-02 + local pseudopotentials : 0.571966E-03 0.555307E-05 + non-local pseudopotentials : 0.429232E+01 0.416730E-01 + hartree potentials : 0.161211E-01 0.156516E-03 + ion-ion interaction : 0.147824E+01 0.143519E-01 + structure factors : 0.124838E+00 0.121202E-02 + phase factors : 0.569820E-04 0.553224E-06 + masking and packing : 0.454616E+00 0.441375E-02 + queue fft : 0.476875E+01 0.462985E-01 + queue fft (serial) : 0.257091E+01 0.249603E-01 + queue fft (message passing): 0.178322E+01 0.173128E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:22:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:40:58 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -39597,7 +39604,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:22:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:40:58 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -39710,7 +39717,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:22:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:41:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085210688E+03 -0.39507E-04 0.76368E-02 @@ -39719,7 +39726,7 @@ Time spent doing total step 40 -0.2085211412E+03 -0.55849E-09 0.11427E-08 50 -0.2085211412E+03 -0.42564E-09 0.18020E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:23:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:41:16 2011 <<< == Summary Of Results == @@ -39825,40 +39832,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306913E+01 - main loop : 0.143296E+02 - epilogue : 0.364318E-01 - total : 0.174351E+02 - cputime/step: 0.152442E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.304673E+01 + main loop : 0.149773E+02 + epilogue : 0.391989E-01 + total : 0.180633E+02 + cputime/step: 0.159333E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.113397E+00 0.120635E-02 - dot products : 0.270672E+01 0.287948E-01 - geodesic : 0.270942E+01 0.288236E-01 - ffm_dgemm : 0.494134E+00 0.525674E-02 - fmf_dgemm : 0.199472E+01 0.212205E-01 - m_diagonalize : 0.470483E-01 0.500514E-03 + FFTs : 0.118117E+00 0.125656E-02 + dot products : 0.290519E+01 0.309062E-01 + geodesic : 0.281676E+01 0.299655E-01 + ffm_dgemm : 0.488503E+00 0.519684E-02 + fmf_dgemm : 0.208562E+01 0.221875E-01 + m_diagonalize : 0.477841E-01 0.508341E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332139E+00 0.353340E-02 - local pseudopotentials : 0.571012E-03 0.607460E-05 - non-local pseudopotentials : 0.340995E+01 0.362761E-01 - hartree potentials : 0.132446E-01 0.140900E-03 - ion-ion interaction : 0.147696E+01 0.157123E-01 - structure factors : 0.114140E+00 0.121425E-02 - phase factors : 0.641346E-04 0.682283E-06 - masking and packing : 0.440268E+00 0.468370E-02 - queue fft : 0.434166E+01 0.461878E-01 - queue fft (serial) : 0.237610E+01 0.252777E-01 - queue fft (message passing): 0.162869E+01 0.173265E-01 + exchange correlation : 0.331520E+00 0.352681E-02 + local pseudopotentials : 0.557899E-03 0.593510E-05 + non-local pseudopotentials : 0.371377E+01 0.395082E-01 + hartree potentials : 0.146739E-01 0.156106E-03 + ion-ion interaction : 0.147969E+01 0.157414E-01 + structure factors : 0.117395E+00 0.124888E-02 + phase factors : 0.588894E-04 0.626483E-06 + masking and packing : 0.424114E+00 0.451186E-02 + queue fft : 0.439448E+01 0.467498E-01 + queue fft (serial) : 0.239049E+01 0.254307E-01 + queue fft (message passing): 0.163974E+01 0.174441E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:23:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:41:16 2011 <<< warning: line search wanted E= -208.522271 found E= -208.518263 Backtracked to alpha= 0.10 -------- @@ -39950,7 +39957,7 @@ warning: line search wanted E= -208.522271 found E= -208.518263 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:23:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:41:16 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -40038,12 +40045,12 @@ warning: line search wanted E= -208.522271 found E= -208.518263 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:23:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:41:16 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085211412E+03 -0.18464E-09 0.18353E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:23:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:41:17 2011 <<< == Summary Of Results == @@ -40226,44 +40233,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220762E+00 - main loop : 0.553208E+01 - epilogue : 0.385489E-01 - total : 0.579139E+01 - cputime/step: 0.138302E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223740E+00 + main loop : 0.559629E+01 + epilogue : 0.376749E-01 + total : 0.585771E+01 + cputime/step: 0.139907E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.335929E-01 0.839823E-02 - dot products : 0.334262E+00 0.835655E-01 - geodesic : 0.430384E-01 0.107596E-01 - ffm_dgemm : 0.143220E-01 0.358051E-02 - fmf_dgemm : 0.400269E-01 0.100067E-01 - m_diagonalize : 0.237083E-02 0.592709E-03 + FFTs : 0.338438E-01 0.846094E-02 + dot products : 0.374178E+00 0.935444E-01 + geodesic : 0.459948E-01 0.114987E-01 + ffm_dgemm : 0.136399E-01 0.340998E-02 + fmf_dgemm : 0.425198E-01 0.106300E-01 + m_diagonalize : 0.239992E-02 0.599980E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141220E-01 0.353050E-02 - local pseudopotentials : 0.485587E-02 0.121397E-02 - non-local pseudopotentials : 0.527211E+00 0.131803E+00 - hartree potentials : 0.611067E-03 0.152767E-03 - ion-ion interaction : 0.124001E+01 0.310003E+00 - structure factors : 0.330441E-01 0.826102E-02 - phase factors : 0.650883E-04 0.162721E-04 - masking and packing : 0.448225E-01 0.112056E-01 - queue fft : 0.185763E+00 0.464407E-01 - queue fft (serial) : 0.103787E+00 0.259468E-01 - queue fft (message passing): 0.672147E-01 0.168037E-01 + exchange correlation : 0.141981E-01 0.354952E-02 + local pseudopotentials : 0.441599E-02 0.110400E-02 + non-local pseudopotentials : 0.595954E+00 0.148989E+00 + hartree potentials : 0.687361E-03 0.171840E-03 + ion-ion interaction : 0.124217E+01 0.310543E+00 + structure factors : 0.317528E-01 0.793821E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.457051E-01 0.114263E-01 + queue fft : 0.190287E+00 0.475718E-01 + queue fft (serial) : 0.101839E+00 0.254596E-01 + queue fft (message passing): 0.726023E-01 0.181506E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:23:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:41:22 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 39 -208.52114120 -1.1D-03 0.33681 0.10180 0.00024 0.00074 1947.5 +@ 39 -208.52114120 -1.1D-03 0.33681 0.10180 0.00024 0.00074 1986.2 ok ok **************************************************** @@ -40281,7 +40288,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:23:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:41:22 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -40396,7 +40403,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:23:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:41:25 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085115529E+03 -0.99141E-03 0.19972E+00 @@ -40406,7 +40413,7 @@ Time spent doing total step 50 -0.2085133235E+03 -0.80261E-09 0.10314E-08 60 -0.2085133235E+03 -0.60366E-09 0.22495E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:23:36 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:41:44 2011 <<< == Summary Of Results == @@ -40512,40 +40519,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308034E+01 - main loop : 0.177703E+02 - epilogue : 0.360088E-01 - total : 0.208866E+02 - cputime/step: 0.153192E+00 ( 116 evalulations, 51 linesearches) + prologue : 0.306030E+01 + main loop : 0.190002E+02 + epilogue : 0.362821E-01 + total : 0.220967E+02 + cputime/step: 0.163794E+00 ( 116 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.139105E+00 0.119918E-02 - dot products : 0.343665E+01 0.296263E-01 - geodesic : 0.349588E+01 0.301369E-01 - ffm_dgemm : 0.613847E+00 0.529178E-02 - fmf_dgemm : 0.246862E+01 0.212812E-01 - m_diagonalize : 0.587721E-01 0.506656E-03 + FFTs : 0.143056E+00 0.123324E-02 + dot products : 0.387416E+01 0.333979E-01 + geodesic : 0.369466E+01 0.318505E-01 + ffm_dgemm : 0.607586E+00 0.523781E-02 + fmf_dgemm : 0.261627E+01 0.225540E-01 + m_diagonalize : 0.593894E-01 0.511977E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.410204E+00 0.353624E-02 - local pseudopotentials : 0.620127E-03 0.534592E-05 - non-local pseudopotentials : 0.420367E+01 0.362385E-01 - hartree potentials : 0.166802E-01 0.143795E-03 - ion-ion interaction : 0.177130E+01 0.152698E-01 - structure factors : 0.136004E+00 0.117245E-02 - phase factors : 0.560284E-04 0.483003E-06 - masking and packing : 0.561352E+00 0.483924E-02 - queue fft : 0.541738E+01 0.467015E-01 - queue fft (serial) : 0.294997E+01 0.254308E-01 - queue fft (message passing): 0.203906E+01 0.175781E-01 + exchange correlation : 0.408590E+00 0.352233E-02 + local pseudopotentials : 0.571966E-03 0.493074E-05 + non-local pseudopotentials : 0.486973E+01 0.419804E-01 + hartree potentials : 0.184884E-01 0.159383E-03 + ion-ion interaction : 0.177330E+01 0.152870E-01 + structure factors : 0.142588E+00 0.122921E-02 + phase factors : 0.600815E-04 0.517944E-06 + masking and packing : 0.516385E+00 0.445160E-02 + queue fft : 0.546654E+01 0.471254E-01 + queue fft (serial) : 0.291141E+01 0.250984E-01 + queue fft (message passing): 0.208078E+01 0.179378E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:23:36 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:41:44 2011 <<< Line search: step= 1.00 grad=-1.7D-02 hess= 2.4D-02 energy= -208.513323 mode=bracket new step= 0.34 predicted energy= -208.523966 @@ -40564,7 +40571,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:23:36 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:41:44 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -40677,7 +40684,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:23:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:41:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085192832E+03 -0.45981E-03 0.86274E-01 @@ -40686,7 +40693,7 @@ Time spent doing total step 40 -0.2085201329E+03 -0.80248E-08 0.18751E-07 50 -0.2085201329E+03 -0.93097E-09 0.33220E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:23:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:03 2011 <<< == Summary Of Results == @@ -40792,40 +40799,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306980E+01 - main loop : 0.157113E+02 - epilogue : 0.367501E-01 - total : 0.188178E+02 - cputime/step: 0.149631E+00 ( 105 evalulations, 47 linesearches) + prologue : 0.304636E+01 + main loop : 0.168667E+02 + epilogue : 0.370870E-01 + total : 0.199501E+02 + cputime/step: 0.160635E+00 ( 105 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.124877E+00 0.118931E-02 - dot products : 0.309875E+01 0.295120E-01 - geodesic : 0.307361E+01 0.292724E-01 - ffm_dgemm : 0.563758E+00 0.536913E-02 - fmf_dgemm : 0.219142E+01 0.208706E-01 - m_diagonalize : 0.531731E-01 0.506410E-03 + FFTs : 0.128915E+00 0.122776E-02 + dot products : 0.354944E+01 0.338042E-01 + geodesic : 0.323103E+01 0.307717E-01 + ffm_dgemm : 0.561483E+00 0.534746E-02 + fmf_dgemm : 0.230592E+01 0.219612E-01 + m_diagonalize : 0.547442E-01 0.521374E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.370492E+00 0.352849E-02 - local pseudopotentials : 0.701904E-03 0.668480E-05 - non-local pseudopotentials : 0.371695E+01 0.353995E-01 - hartree potentials : 0.148435E-01 0.141366E-03 - ion-ion interaction : 0.147615E+01 0.140586E-01 - structure factors : 0.118660E+00 0.113009E-02 - phase factors : 0.560284E-04 0.533603E-06 - masking and packing : 0.501762E+00 0.477868E-02 - queue fft : 0.480079E+01 0.457218E-01 - queue fft (serial) : 0.265253E+01 0.252621E-01 - queue fft (message passing): 0.176983E+01 0.168556E-01 + exchange correlation : 0.370032E+00 0.352411E-02 + local pseudopotentials : 0.590086E-03 0.561987E-05 + non-local pseudopotentials : 0.438375E+01 0.417500E-01 + hartree potentials : 0.164731E-01 0.156886E-03 + ion-ion interaction : 0.147847E+01 0.140806E-01 + structure factors : 0.126314E+00 0.120299E-02 + phase factors : 0.638962E-04 0.608535E-06 + masking and packing : 0.461992E+00 0.439992E-02 + queue fft : 0.485539E+01 0.462418E-01 + queue fft (serial) : 0.262082E+01 0.249602E-01 + queue fft (message passing): 0.181187E+01 0.172559E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:23:54 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:04 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -40841,7 +40848,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:23:54 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -40954,7 +40961,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:23:58 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085223771E+03 -0.69832E-04 0.13388E-01 @@ -40963,7 +40970,7 @@ Time spent doing total step 40 -0.2085225058E+03 -0.80034E-09 0.21821E-08 50 -0.2085225058E+03 -0.58223E-09 0.27331E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:22 2011 <<< == Summary Of Results == @@ -41069,40 +41076,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307927E+01 - main loop : 0.142865E+02 - epilogue : 0.364239E-01 - total : 0.174022E+02 - cputime/step: 0.151984E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.304545E+01 + main loop : 0.153201E+02 + epilogue : 0.367491E-01 + total : 0.184023E+02 + cputime/step: 0.162980E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.115299E+00 0.122658E-02 - dot products : 0.267036E+01 0.284081E-01 - geodesic : 0.271165E+01 0.288473E-01 - ffm_dgemm : 0.501546E+00 0.533559E-02 - fmf_dgemm : 0.200673E+01 0.213482E-01 - m_diagonalize : 0.475619E-01 0.505977E-03 + FFTs : 0.116837E+00 0.124295E-02 + dot products : 0.305882E+01 0.325406E-01 + geodesic : 0.285412E+01 0.303630E-01 + ffm_dgemm : 0.491201E+00 0.522555E-02 + fmf_dgemm : 0.210934E+01 0.224398E-01 + m_diagonalize : 0.479882E-01 0.510513E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332663E+00 0.353897E-02 - local pseudopotentials : 0.566006E-03 0.602134E-05 - non-local pseudopotentials : 0.332824E+01 0.354068E-01 - hartree potentials : 0.130198E-01 0.138509E-03 - ion-ion interaction : 0.147627E+01 0.157050E-01 - structure factors : 0.111214E+00 0.118313E-02 - phase factors : 0.600815E-04 0.639165E-06 - masking and packing : 0.458018E+00 0.487254E-02 - queue fft : 0.438367E+01 0.466347E-01 - queue fft (serial) : 0.238428E+01 0.253647E-01 - queue fft (message passing): 0.166402E+01 0.177023E-01 + exchange correlation : 0.331195E+00 0.352335E-02 + local pseudopotentials : 0.582933E-03 0.620142E-05 + non-local pseudopotentials : 0.393392E+01 0.418502E-01 + hartree potentials : 0.148616E-01 0.158102E-03 + ion-ion interaction : 0.147901E+01 0.157342E-01 + structure factors : 0.118856E+00 0.126443E-02 + phase factors : 0.598431E-04 0.636628E-06 + masking and packing : 0.425169E+00 0.452307E-02 + queue fft : 0.442440E+01 0.470681E-01 + queue fft (serial) : 0.237111E+01 0.252245E-01 + queue fft (message passing): 0.167694E+01 0.178398E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:22 2011 <<< warning: line search wanted E= -208.523966 found E= -208.520133 Backtracked to alpha= 0.09 -------- @@ -41194,7 +41201,7 @@ warning: line search wanted E= -208.523966 found E= -208.520133 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:22 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -41282,12 +41289,12 @@ warning: line search wanted E= -208.523966 found E= -208.520133 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:24:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085225058E+03 -0.24446E-09 0.24537E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:23 2011 <<< == Summary Of Results == @@ -41470,44 +41477,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221988E+00 - main loop : 0.555745E+01 - epilogue : 0.360339E-01 - total : 0.581547E+01 - cputime/step: 0.138936E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223462E+00 + main loop : 0.558639E+01 + epilogue : 0.373850E-01 + total : 0.584723E+01 + cputime/step: 0.139660E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.321343E-01 0.803357E-02 - dot products : 0.334124E+00 0.835310E-01 - geodesic : 0.431862E-01 0.107965E-01 - ffm_dgemm : 0.136275E-01 0.340688E-02 - fmf_dgemm : 0.398979E-01 0.997448E-02 - m_diagonalize : 0.238895E-02 0.597239E-03 + FFTs : 0.347419E-01 0.868547E-02 + dot products : 0.365544E+00 0.913861E-01 + geodesic : 0.460117E-01 0.115029E-01 + ffm_dgemm : 0.138309E-01 0.345773E-02 + fmf_dgemm : 0.419850E-01 0.104963E-01 + m_diagonalize : 0.241208E-02 0.603020E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141606E-01 0.354016E-02 - local pseudopotentials : 0.451899E-02 0.112975E-02 - non-local pseudopotentials : 0.545639E+00 0.136410E+00 - hartree potentials : 0.609159E-03 0.152290E-03 - ion-ion interaction : 0.124032E+01 0.310081E+00 - structure factors : 0.316052E-01 0.790131E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.451338E-01 0.112835E-01 - queue fft : 0.185231E+00 0.463078E-01 - queue fft (serial) : 0.100923E+00 0.252307E-01 - queue fft (message passing): 0.697315E-01 0.174329E-01 + exchange correlation : 0.140920E-01 0.352299E-02 + local pseudopotentials : 0.444365E-02 0.111091E-02 + non-local pseudopotentials : 0.575093E+00 0.143773E+00 + hartree potentials : 0.650406E-03 0.162601E-03 + ion-ion interaction : 0.124363E+01 0.310908E+00 + structure factors : 0.315497E-01 0.788742E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.460632E-01 0.115158E-01 + queue fft : 0.191871E+00 0.479679E-01 + queue fft (serial) : 0.101366E+00 0.253416E-01 + queue fft (message passing): 0.738494E-01 0.184624E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:28 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 40 -208.52250584 -1.4D-03 0.31707 0.09793 0.00031 0.00100 2010.4 +@ 40 -208.52250584 -1.4D-03 0.31707 0.09793 0.00031 0.00100 2052.5 ok ok **************************************************** @@ -41525,7 +41532,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -41640,7 +41647,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:24:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085105574E+03 -0.11402E-02 0.22467E+00 @@ -41651,7 +41658,7 @@ Time spent doing total step 50 -0.2085125931E+03 -0.36772E-09 0.12482E-08 60 -0.2085125931E+03 -0.28712E-09 0.24857E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:49 2011 <<< == Summary Of Results == @@ -41757,40 +41764,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308546E+01 - main loop : 0.182270E+02 - epilogue : 0.354540E-01 - total : 0.213479E+02 - cputime/step: 0.146992E+00 ( 124 evalulations, 51 linesearches) + prologue : 0.306736E+01 + main loop : 0.185122E+02 + epilogue : 0.364518E-01 + total : 0.216160E+02 + cputime/step: 0.149292E+00 ( 124 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.152648E+00 0.123103E-02 - dot products : 0.339370E+01 0.273686E-01 - geodesic : 0.318359E+01 0.256741E-01 - ffm_dgemm : 0.756724E+00 0.610262E-02 - fmf_dgemm : 0.252431E+01 0.203573E-01 - m_diagonalize : 0.596521E-01 0.481065E-03 + FFTs : 0.151711E+00 0.122347E-02 + dot products : 0.352490E+01 0.284266E-01 + geodesic : 0.321095E+01 0.258948E-01 + ffm_dgemm : 0.724996E+00 0.584674E-02 + fmf_dgemm : 0.255730E+01 0.206234E-01 + m_diagonalize : 0.588243E-01 0.474390E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.438743E+00 0.353825E-02 - local pseudopotentials : 0.586033E-03 0.472607E-05 - non-local pseudopotentials : 0.417406E+01 0.336618E-01 - hartree potentials : 0.155804E-01 0.125649E-03 - ion-ion interaction : 0.177165E+01 0.142875E-01 - structure factors : 0.134060E+00 0.108113E-02 - phase factors : 0.581741E-04 0.469146E-06 - masking and packing : 0.649943E+00 0.524148E-02 - queue fft : 0.595541E+01 0.480275E-01 - queue fft (serial) : 0.319456E+01 0.257625E-01 - queue fft (message passing): 0.230112E+01 0.185574E-01 + exchange correlation : 0.439954E+00 0.354801E-02 + local pseudopotentials : 0.577211E-03 0.465493E-05 + non-local pseudopotentials : 0.452720E+01 0.365097E-01 + hartree potentials : 0.172999E-01 0.139515E-03 + ion-ion interaction : 0.177582E+01 0.143211E-01 + structure factors : 0.140198E+00 0.113063E-02 + phase factors : 0.588894E-04 0.474914E-06 + masking and packing : 0.540392E+00 0.435800E-02 + queue fft : 0.567807E+01 0.457909E-01 + queue fft (serial) : 0.313026E+01 0.252440E-01 + queue fft (message passing): 0.207244E+01 0.167132E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:50 2011 <<< Line search: step= 1.00 grad=-1.7D-02 hess= 2.7D-02 energy= -208.512593 mode=bracket new step= 0.32 predicted energy= -208.525216 @@ -41809,7 +41816,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:50 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -41922,7 +41929,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:24:42 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085180521E+03 -0.56161E-03 0.10422E+00 @@ -41931,7 +41938,7 @@ Time spent doing total step 40 -0.2085190927E+03 -0.90335E-08 0.23239E-07 50 -0.2085190927E+03 -0.93075E-09 0.30817E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:43:10 2011 <<< == Summary Of Results == @@ -42037,40 +42044,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306846E+01 - main loop : 0.156596E+02 - epilogue : 0.357871E-01 - total : 0.187639E+02 - cputime/step: 0.152035E+00 ( 103 evalulations, 46 linesearches) + prologue : 0.304830E+01 + main loop : 0.175630E+02 + epilogue : 0.373471E-01 + total : 0.206487E+02 + cputime/step: 0.170515E+00 ( 103 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.122521E+00 0.118952E-02 - dot products : 0.303534E+01 0.294693E-01 - geodesic : 0.313012E+01 0.303895E-01 - ffm_dgemm : 0.551872E+00 0.535798E-02 - fmf_dgemm : 0.221919E+01 0.215455E-01 - m_diagonalize : 0.533926E-01 0.518375E-03 + FFTs : 0.128749E+00 0.124999E-02 + dot products : 0.389531E+01 0.378185E-01 + geodesic : 0.343441E+01 0.333438E-01 + ffm_dgemm : 0.564175E+00 0.547743E-02 + fmf_dgemm : 0.239450E+01 0.232476E-01 + m_diagonalize : 0.547283E-01 0.531342E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.363931E+00 0.353331E-02 - local pseudopotentials : 0.550032E-03 0.534011E-05 - non-local pseudopotentials : 0.369053E+01 0.358304E-01 - hartree potentials : 0.147395E-01 0.143102E-03 - ion-ion interaction : 0.147652E+01 0.143351E-01 - structure factors : 0.115900E+00 0.112525E-02 - phase factors : 0.591278E-04 0.574056E-06 - masking and packing : 0.492811E+00 0.478457E-02 - queue fft : 0.476141E+01 0.462273E-01 - queue fft (serial) : 0.260565E+01 0.252975E-01 - queue fft (message passing): 0.177987E+01 0.172803E-01 + exchange correlation : 0.366138E+00 0.355474E-02 + local pseudopotentials : 0.575066E-03 0.558316E-05 + non-local pseudopotentials : 0.471294E+01 0.457567E-01 + hartree potentials : 0.167305E-01 0.162432E-03 + ion-ion interaction : 0.147839E+01 0.143533E-01 + structure factors : 0.127492E+00 0.123779E-02 + phase factors : 0.619888E-04 0.601833E-06 + masking and packing : 0.474904E+00 0.461071E-02 + queue fft : 0.493678E+01 0.479299E-01 + queue fft (serial) : 0.259553E+01 0.251994E-01 + queue fft (message passing): 0.190835E+01 0.185277E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:43:10 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -42086,7 +42093,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:43:10 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -42199,7 +42206,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:43:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085180062E+03 -0.69426E-04 0.13080E-01 @@ -42208,7 +42215,7 @@ Time spent doing total step 40 -0.2085181326E+03 -0.86193E-09 0.24877E-08 50 -0.2085181326E+03 -0.61735E-09 0.28906E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:43:28 2011 <<< == Summary Of Results == @@ -42314,40 +42321,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307796E+01 - main loop : 0.142285E+02 - epilogue : 0.360770E-01 - total : 0.173425E+02 - cputime/step: 0.148213E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.304876E+01 + main loop : 0.152490E+02 + epilogue : 0.376310E-01 + total : 0.183354E+02 + cputime/step: 0.158844E+00 ( 96 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.115308E+00 0.120113E-02 - dot products : 0.271130E+01 0.282427E-01 - geodesic : 0.253997E+01 0.264580E-01 - ffm_dgemm : 0.493871E+00 0.514449E-02 - fmf_dgemm : 0.193077E+01 0.201122E-01 - m_diagonalize : 0.471191E-01 0.490824E-03 + FFTs : 0.118164E+00 0.123087E-02 + dot products : 0.314159E+01 0.327249E-01 + geodesic : 0.266961E+01 0.278084E-01 + ffm_dgemm : 0.497795E+00 0.518536E-02 + fmf_dgemm : 0.201884E+01 0.210296E-01 + m_diagonalize : 0.486071E-01 0.506324E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.338722E+00 0.352835E-02 - local pseudopotentials : 0.551939E-03 0.574936E-05 - non-local pseudopotentials : 0.343300E+01 0.357605E-01 - hartree potentials : 0.133007E-01 0.138549E-03 - ion-ion interaction : 0.147575E+01 0.153724E-01 - structure factors : 0.113904E+00 0.118650E-02 - phase factors : 0.560284E-04 0.583629E-06 - masking and packing : 0.463089E+00 0.482385E-02 - queue fft : 0.439298E+01 0.457602E-01 - queue fft (serial) : 0.242150E+01 0.252239E-01 - queue fft (message passing): 0.162706E+01 0.169486E-01 + exchange correlation : 0.338439E+00 0.352540E-02 + local pseudopotentials : 0.574827E-03 0.598778E-05 + non-local pseudopotentials : 0.400487E+01 0.417174E-01 + hartree potentials : 0.145926E-01 0.152007E-03 + ion-ion interaction : 0.147833E+01 0.153992E-01 + structure factors : 0.119798E+00 0.124790E-02 + phase factors : 0.622272E-04 0.648201E-06 + masking and packing : 0.434588E+00 0.452696E-02 + queue fft : 0.447335E+01 0.465974E-01 + queue fft (serial) : 0.241306E+01 0.251361E-01 + queue fft (message passing): 0.167794E+01 0.174786E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:43:28 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -42363,7 +42370,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:43:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -42476,7 +42483,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:43:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085210468E+03 -0.31986E-04 0.59303E-02 @@ -42484,7 +42491,7 @@ Time spent doing total step 30 -0.2085211052E+03 -0.10447E-07 0.42082E-07 40 -0.2085211052E+03 -0.89976E-09 0.79445E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:43:45 2011 <<< == Summary Of Results == @@ -42590,40 +42597,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306865E+01 - main loop : 0.124194E+02 - epilogue : 0.356851E-01 - total : 0.155237E+02 - cputime/step: 0.149631E+00 ( 83 evalulations, 37 linesearches) + prologue : 0.304662E+01 + main loop : 0.137581E+02 + epilogue : 0.372279E-01 + total : 0.168419E+02 + cputime/step: 0.165760E+00 ( 83 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.104866E+00 0.126344E-02 - dot products : 0.226537E+01 0.272936E-01 - geodesic : 0.245035E+01 0.295223E-01 - ffm_dgemm : 0.466249E+00 0.561745E-02 - fmf_dgemm : 0.183389E+01 0.220951E-01 - m_diagonalize : 0.438366E-01 0.528152E-03 + FFTs : 0.104145E+00 0.125476E-02 + dot products : 0.290165E+01 0.349596E-01 + geodesic : 0.258495E+01 0.311440E-01 + ffm_dgemm : 0.448643E+00 0.540534E-02 + fmf_dgemm : 0.191484E+01 0.230704E-01 + m_diagonalize : 0.437851E-01 0.527531E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293880E+00 0.354072E-02 - local pseudopotentials : 0.602007E-03 0.725310E-05 - non-local pseudopotentials : 0.271494E+01 0.327101E-01 - hartree potentials : 0.111203E-01 0.133980E-03 - ion-ion interaction : 0.118119E+01 0.142312E-01 - structure factors : 0.887918E-01 0.106978E-02 - phase factors : 0.522137E-04 0.629080E-06 - masking and packing : 0.443126E+00 0.533887E-02 - queue fft : 0.396911E+01 0.478206E-01 - queue fft (serial) : 0.212309E+01 0.255794E-01 - queue fft (message passing): 0.155744E+01 0.187643E-01 + exchange correlation : 0.292170E+00 0.352012E-02 + local pseudopotentials : 0.560999E-03 0.675902E-05 + non-local pseudopotentials : 0.362791E+01 0.437098E-01 + hartree potentials : 0.133746E-01 0.161139E-03 + ion-ion interaction : 0.118260E+01 0.142482E-01 + structure factors : 0.101315E+00 0.122067E-02 + phase factors : 0.648499E-04 0.781324E-06 + masking and packing : 0.382006E+00 0.460248E-02 + queue fft : 0.394957E+01 0.475852E-01 + queue fft (serial) : 0.209688E+01 0.252636E-01 + queue fft (message passing): 0.151410E+01 0.182422E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:43:45 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -42639,7 +42646,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:43:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -42754,7 +42761,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:34 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:43:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085180896E+03 -0.29344E-04 0.59215E-02 @@ -42762,7 +42769,7 @@ Time spent doing total step 30 -0.2085181425E+03 -0.10036E-07 0.39340E-07 40 -0.2085181425E+03 -0.75848E-09 0.77064E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:02 2011 <<< == Summary Of Results == @@ -42868,40 +42875,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307924E+01 - main loop : 0.124280E+02 - epilogue : 0.368500E-01 - total : 0.155441E+02 - cputime/step: 0.146212E+00 ( 85 evalulations, 37 linesearches) + prologue : 0.305861E+01 + main loop : 0.137827E+02 + epilogue : 0.364640E-01 + total : 0.168778E+02 + cputime/step: 0.162150E+00 ( 85 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.101753E+00 0.119710E-02 - dot products : 0.235694E+01 0.277287E-01 - geodesic : 0.223145E+01 0.262523E-01 - ffm_dgemm : 0.448404E+00 0.527534E-02 - fmf_dgemm : 0.174544E+01 0.205346E-01 - m_diagonalize : 0.425215E-01 0.500253E-03 + FFTs : 0.105818E+00 0.124492E-02 + dot products : 0.295383E+01 0.347510E-01 + geodesic : 0.238435E+01 0.280512E-01 + ffm_dgemm : 0.457014E+00 0.537663E-02 + fmf_dgemm : 0.185413E+01 0.218133E-01 + m_diagonalize : 0.437956E-01 0.515242E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300035E+00 0.352983E-02 - local pseudopotentials : 0.586033E-03 0.689450E-05 - non-local pseudopotentials : 0.297445E+01 0.349935E-01 - hartree potentials : 0.118120E-01 0.138964E-03 - ion-ion interaction : 0.118091E+01 0.138930E-01 - structure factors : 0.954421E-01 0.112285E-02 - phase factors : 0.560284E-04 0.659157E-06 - masking and packing : 0.415982E+00 0.489391E-02 - queue fft : 0.391148E+01 0.460174E-01 - queue fft (serial) : 0.215193E+01 0.253168E-01 - queue fft (message passing): 0.145451E+01 0.171118E-01 + exchange correlation : 0.299555E+00 0.352417E-02 + local pseudopotentials : 0.562906E-03 0.662243E-05 + non-local pseudopotentials : 0.373073E+01 0.438910E-01 + hartree potentials : 0.134895E-01 0.158700E-03 + ion-ion interaction : 0.118590E+01 0.139518E-01 + structure factors : 0.103209E+00 0.121423E-02 + phase factors : 0.572205E-04 0.673182E-06 + masking and packing : 0.392021E+00 0.461201E-02 + queue fft : 0.402244E+01 0.473228E-01 + queue fft (serial) : 0.213181E+01 0.250801E-01 + queue fft (message passing): 0.153712E+01 0.180838E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:02 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -42917,7 +42924,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:02 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -43005,14 +43012,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085181583E+03 -0.62795E-07 0.19200E-04 20 -0.2085181584E+03 -0.10045E-08 0.25258E-08 30 -0.2085181584E+03 -0.70921E-09 0.39584E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:11 2011 <<< == Summary Of Results == @@ -43118,40 +43125,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.223341E+00 - main loop : 0.731569E+01 - epilogue : 0.392659E-01 - total : 0.757830E+01 - cputime/step: 0.149300E+00 ( 49 evalulations, 21 linesearches) + prologue : 0.222068E+00 + main loop : 0.817484E+01 + epilogue : 0.374770E-01 + total : 0.843439E+01 + cputime/step: 0.166833E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.632424E-01 0.129066E-02 - dot products : 0.123553E+01 0.252148E-01 - geodesic : 0.123344E+01 0.251722E-01 - ffm_dgemm : 0.269706E+00 0.550420E-02 - fmf_dgemm : 0.103435E+01 0.211093E-01 - m_diagonalize : 0.252123E-01 0.514536E-03 + FFTs : 0.625710E-01 0.127696E-02 + dot products : 0.168699E+01 0.344283E-01 + geodesic : 0.126957E+01 0.259097E-01 + ffm_dgemm : 0.257335E+00 0.525174E-02 + fmf_dgemm : 0.104664E+01 0.213601E-01 + m_diagonalize : 0.251126E-01 0.512503E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173637E+00 0.354362E-02 - local pseudopotentials : 0.621080E-03 0.126751E-04 - non-local pseudopotentials : 0.157059E+01 0.320528E-01 - hartree potentials : 0.619435E-02 0.126415E-03 - ion-ion interaction : 0.886630E+00 0.180945E-01 - structure factors : 0.594938E-01 0.121416E-02 - phase factors : 0.588894E-04 0.120182E-05 - masking and packing : 0.285547E+00 0.582748E-02 - queue fft : 0.237435E+01 0.484561E-01 - queue fft (serial) : 0.127132E+01 0.259453E-01 - queue fft (message passing): 0.929861E+00 0.189767E-01 + exchange correlation : 0.172689E+00 0.352427E-02 + local pseudopotentials : 0.560999E-03 0.114490E-04 + non-local pseudopotentials : 0.223495E+01 0.456113E-01 + hartree potentials : 0.775766E-02 0.158320E-03 + ion-ion interaction : 0.887105E+00 0.181042E-01 + structure factors : 0.691993E-01 0.141223E-02 + phase factors : 0.572205E-04 0.116776E-05 + masking and packing : 0.231892E+00 0.473250E-02 + queue fft : 0.232240E+01 0.473958E-01 + queue fft (serial) : 0.122863E+01 0.250742E-01 + queue fft (message passing): 0.889504E+00 0.181531E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:54 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:11 2011 <<< warning: line search wanted E= -208.525216 found E= -208.519093 Giving up search, set alpha= 0.04 -------- @@ -43243,7 +43250,7 @@ warning: line search wanted E= -208.525216 found E= -208.519093 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:54 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:11 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -43356,7 +43363,7 @@ warning: line search wanted E= -208.525216 found E= -208.519093 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085231662E+03 -0.25226E-05 0.40673E-03 @@ -43364,7 +43371,7 @@ warning: line search wanted E= -208.525216 found E= -208.519093 Giving up se 30 -0.2085231709E+03 -0.12982E-08 0.47101E-08 40 -0.2085231709E+03 -0.64570E-09 0.20459E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:08 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:26 2011 <<< == Summary Of Results == @@ -43547,44 +43554,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.306573E+01 - main loop : 0.160397E+02 - epilogue : 0.386739E-01 - total : 0.191441E+02 - cputime/step: 0.213862E+00 ( 75 evalulations, 32 linesearches) + prologue : 0.304686E+01 + main loop : 0.166516E+02 + epilogue : 0.374558E-01 + total : 0.197360E+02 + cputime/step: 0.222022E+00 ( 75 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.118558E+00 0.158078E-02 - dot products : 0.235778E+01 0.314371E-01 - geodesic : 0.209737E+01 0.279650E-01 - ffm_dgemm : 0.386428E+00 0.515238E-02 - fmf_dgemm : 0.156174E+01 0.208232E-01 - m_diagonalize : 0.370500E-01 0.494000E-03 + FFTs : 0.121079E+00 0.161438E-02 + dot products : 0.258030E+01 0.344040E-01 + geodesic : 0.219898E+01 0.293197E-01 + ffm_dgemm : 0.381917E+00 0.509222E-02 + fmf_dgemm : 0.164313E+01 0.219083E-01 + m_diagonalize : 0.372999E-01 0.497332E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264544E+00 0.352725E-02 - local pseudopotentials : 0.473976E-02 0.631968E-04 - non-local pseudopotentials : 0.306832E+01 0.409110E-01 - hartree potentials : 0.105114E-01 0.140152E-03 - ion-ion interaction : 0.212718E+01 0.283624E-01 - structure factors : 0.106307E+00 0.141743E-02 - phase factors : 0.591278E-04 0.788371E-06 - masking and packing : 0.372986E+00 0.497315E-02 - queue fft : 0.346891E+01 0.462521E-01 - queue fft (serial) : 0.189700E+01 0.252933E-01 - queue fft (message passing): 0.130182E+01 0.173576E-01 + exchange correlation : 0.265020E+00 0.353360E-02 + local pseudopotentials : 0.455475E-02 0.607300E-04 + non-local pseudopotentials : 0.339986E+01 0.453315E-01 + hartree potentials : 0.118492E-01 0.157989E-03 + ion-ion interaction : 0.213368E+01 0.284490E-01 + structure factors : 0.110791E+00 0.147722E-02 + phase factors : 0.600815E-04 0.801086E-06 + masking and packing : 0.349815E+00 0.466420E-02 + queue fft : 0.349417E+01 0.465889E-01 + queue fft (serial) : 0.189650E+01 0.252867E-01 + queue fft (message passing): 0.130418E+01 0.173891E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:13 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:30 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 41 -208.52317089 -6.7D-04 0.30489 0.09564 0.00016 0.00049 2125.7 +@ 41 -208.52317089 -6.7D-04 0.30489 0.09564 0.00016 0.00049 2175.1 ok ok **************************************************** @@ -43602,7 +43609,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:13 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:30 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -43717,7 +43724,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:26:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085116728E+03 -0.10450E-02 0.20415E+00 @@ -43728,7 +43735,7 @@ Time spent doing total step 50 -0.2085135370E+03 -0.50912E-09 0.13111E-08 60 -0.2085135370E+03 -0.43876E-09 0.39287E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:53 2011 <<< == Summary Of Results == @@ -43834,40 +43841,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308668E+01 - main loop : 0.184060E+02 - epilogue : 0.391810E-01 - total : 0.215318E+02 - cputime/step: 0.147248E+00 ( 125 evalulations, 51 linesearches) + prologue : 0.306979E+01 + main loop : 0.194904E+02 + epilogue : 0.368810E-01 + total : 0.225970E+02 + cputime/step: 0.155923E+00 ( 125 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.150117E+00 0.120094E-02 - dot products : 0.353629E+01 0.282903E-01 - geodesic : 0.312254E+01 0.249803E-01 - ffm_dgemm : 0.745356E+00 0.596285E-02 - fmf_dgemm : 0.248599E+01 0.198879E-01 - m_diagonalize : 0.592434E-01 0.473948E-03 + FFTs : 0.153437E+00 0.122750E-02 + dot products : 0.392244E+01 0.313795E-01 + geodesic : 0.329178E+01 0.263342E-01 + ffm_dgemm : 0.729309E+00 0.583447E-02 + fmf_dgemm : 0.262009E+01 0.209607E-01 + m_diagonalize : 0.593145E-01 0.474516E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.442135E+00 0.353708E-02 - local pseudopotentials : 0.689030E-03 0.551224E-05 - non-local pseudopotentials : 0.448250E+01 0.358600E-01 - hartree potentials : 0.166130E-01 0.132904E-03 - ion-ion interaction : 0.177357E+01 0.141886E-01 - structure factors : 0.138895E+00 0.111116E-02 - phase factors : 0.538826E-04 0.431061E-06 - masking and packing : 0.605510E+00 0.484408E-02 - queue fft : 0.583893E+01 0.467114E-01 - queue fft (serial) : 0.318053E+01 0.254443E-01 - queue fft (message passing): 0.219676E+01 0.175740E-01 + exchange correlation : 0.440734E+00 0.352587E-02 + local pseudopotentials : 0.580072E-03 0.464058E-05 + non-local pseudopotentials : 0.510596E+01 0.408477E-01 + hartree potentials : 0.186365E-01 0.149092E-03 + ion-ion interaction : 0.177526E+01 0.142021E-01 + structure factors : 0.146518E+00 0.117214E-02 + phase factors : 0.779629E-04 0.623703E-06 + masking and packing : 0.547351E+00 0.437881E-02 + queue fft : 0.583360E+01 0.466688E-01 + queue fft (serial) : 0.313987E+01 0.251190E-01 + queue fft (message passing): 0.219187E+01 0.175350E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:53 2011 <<< Line search: step= 1.00 grad=-1.6D-02 hess= 2.6D-02 energy= -208.513537 mode=bracket new step= 0.31 predicted energy= -208.525742 @@ -43886,7 +43893,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:53 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -43999,7 +44006,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:26:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085185612E+03 -0.51795E-03 0.95281E-01 @@ -44008,7 +44015,7 @@ Time spent doing total step 40 -0.2085195193E+03 -0.83475E-08 0.21944E-07 50 -0.2085195193E+03 -0.70617E-09 0.32936E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:45:13 2011 <<< == Summary Of Results == @@ -44114,40 +44121,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308710E+01 - main loop : 0.161905E+02 - epilogue : 0.360050E-01 - total : 0.193136E+02 - cputime/step: 0.149912E+00 ( 108 evalulations, 47 linesearches) + prologue : 0.304679E+01 + main loop : 0.175316E+02 + epilogue : 0.373271E-01 + total : 0.206157E+02 + cputime/step: 0.162330E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.131160E+00 0.121444E-02 - dot products : 0.309988E+01 0.287026E-01 - geodesic : 0.319976E+01 0.296274E-01 - ffm_dgemm : 0.573727E+00 0.531228E-02 - fmf_dgemm : 0.230397E+01 0.213331E-01 - m_diagonalize : 0.547264E-01 0.506726E-03 + FFTs : 0.133615E+00 0.123718E-02 + dot products : 0.370069E+01 0.342657E-01 + geodesic : 0.338857E+01 0.313757E-01 + ffm_dgemm : 0.562061E+00 0.520427E-02 + fmf_dgemm : 0.242347E+01 0.224396E-01 + m_diagonalize : 0.553226E-01 0.512247E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.382303E+00 0.353984E-02 - local pseudopotentials : 0.623941E-03 0.577724E-05 - non-local pseudopotentials : 0.376829E+01 0.348915E-01 - hartree potentials : 0.149417E-01 0.138349E-03 - ion-ion interaction : 0.147897E+01 0.136942E-01 - structure factors : 0.116750E+00 0.108102E-02 - phase factors : 0.560284E-04 0.518781E-06 - masking and packing : 0.536568E+00 0.496822E-02 - queue fft : 0.506168E+01 0.468674E-01 - queue fft (serial) : 0.275215E+01 0.254829E-01 - queue fft (message passing): 0.191485E+01 0.177300E-01 + exchange correlation : 0.380519E+00 0.352333E-02 + local pseudopotentials : 0.575066E-03 0.532468E-05 + non-local pseudopotentials : 0.458460E+01 0.424500E-01 + hartree potentials : 0.169311E-01 0.156769E-03 + ion-ion interaction : 0.147827E+01 0.136877E-01 + structure factors : 0.127619E+00 0.118166E-02 + phase factors : 0.689030E-04 0.637990E-06 + masking and packing : 0.485196E+00 0.449255E-02 + queue fft : 0.507733E+01 0.470123E-01 + queue fft (serial) : 0.271100E+01 0.251019E-01 + queue fft (message passing): 0.192503E+01 0.178244E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:54 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:45:14 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -44163,7 +44170,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:54 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:45:14 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -44276,7 +44283,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:26:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:45:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085186018E+03 -0.62965E-04 0.11706E-01 @@ -44285,7 +44292,7 @@ Time spent doing total step 40 -0.2085187163E+03 -0.84998E-09 0.23348E-08 50 -0.2085187163E+03 -0.61915E-09 0.26164E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:45:31 2011 <<< == Summary Of Results == @@ -44391,40 +44398,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307543E+01 - main loop : 0.141075E+02 - epilogue : 0.361979E-01 - total : 0.172191E+02 - cputime/step: 0.150080E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.304746E+01 + main loop : 0.149131E+02 + epilogue : 0.370920E-01 + total : 0.179977E+02 + cputime/step: 0.158650E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.113696E+00 0.120953E-02 - dot products : 0.267358E+01 0.284423E-01 - geodesic : 0.265140E+01 0.282064E-01 - ffm_dgemm : 0.502360E+00 0.534426E-02 - fmf_dgemm : 0.194885E+01 0.207325E-01 - m_diagonalize : 0.473523E-01 0.503748E-03 + FFTs : 0.115795E+00 0.123186E-02 + dot products : 0.301173E+01 0.320396E-01 + geodesic : 0.272170E+01 0.289542E-01 + ffm_dgemm : 0.484402E+00 0.515322E-02 + fmf_dgemm : 0.200158E+01 0.212934E-01 + m_diagonalize : 0.480208E-01 0.510860E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332163E+00 0.353365E-02 - local pseudopotentials : 0.551939E-03 0.587169E-05 - non-local pseudopotentials : 0.327642E+01 0.348555E-01 - hartree potentials : 0.126772E-01 0.134864E-03 - ion-ion interaction : 0.147743E+01 0.157174E-01 - structure factors : 0.111464E+00 0.118579E-02 - phase factors : 0.588894E-04 0.626483E-06 - masking and packing : 0.462855E+00 0.492399E-02 - queue fft : 0.435366E+01 0.463155E-01 - queue fft (serial) : 0.238994E+01 0.254249E-01 - queue fft (message passing): 0.162747E+01 0.173135E-01 + exchange correlation : 0.331498E+00 0.352657E-02 + local pseudopotentials : 0.571966E-03 0.608475E-05 + non-local pseudopotentials : 0.382752E+01 0.407183E-01 + hartree potentials : 0.143018E-01 0.152147E-03 + ion-ion interaction : 0.147839E+01 0.157276E-01 + structure factors : 0.118252E+00 0.125800E-02 + phase factors : 0.629425E-04 0.669601E-06 + masking and packing : 0.412214E+00 0.438525E-02 + queue fft : 0.431926E+01 0.459496E-01 + queue fft (serial) : 0.234194E+01 0.249143E-01 + queue fft (message passing): 0.160329E+01 0.170562E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:45:32 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -44440,7 +44447,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:45:32 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -44553,7 +44560,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:45:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085217889E+03 -0.29072E-04 0.53045E-02 @@ -44561,7 +44568,7 @@ Time spent doing total step 30 -0.2085218419E+03 -0.10085E-07 0.39387E-07 40 -0.2085218419E+03 -0.93050E-09 0.76624E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:45:48 2011 <<< == Summary Of Results == @@ -44667,40 +44674,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307860E+01 - main loop : 0.127307E+02 - epilogue : 0.393560E-01 - total : 0.158486E+02 - cputime/step: 0.149773E+00 ( 85 evalulations, 37 linesearches) + prologue : 0.305814E+01 + main loop : 0.134363E+02 + epilogue : 0.375769E-01 + total : 0.165321E+02 + cputime/step: 0.158075E+00 ( 85 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.104232E+00 0.122625E-02 - dot products : 0.240030E+01 0.282388E-01 - geodesic : 0.245286E+01 0.288571E-01 - ffm_dgemm : 0.453451E+00 0.533472E-02 - fmf_dgemm : 0.182016E+01 0.214137E-01 - m_diagonalize : 0.430343E-01 0.506286E-03 + FFTs : 0.105790E+00 0.124458E-02 + dot products : 0.267906E+01 0.315184E-01 + geodesic : 0.253972E+01 0.298791E-01 + ffm_dgemm : 0.439147E+00 0.516644E-02 + fmf_dgemm : 0.188434E+01 0.221687E-01 + m_diagonalize : 0.433695E-01 0.510230E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300657E+00 0.353714E-02 - local pseudopotentials : 0.586033E-03 0.689450E-05 - non-local pseudopotentials : 0.296786E+01 0.349160E-01 - hartree potentials : 0.118787E-01 0.139750E-03 - ion-ion interaction : 0.118254E+01 0.139123E-01 - structure factors : 0.942166E-01 0.110843E-02 - phase factors : 0.560284E-04 0.659157E-06 - masking and packing : 0.420210E+00 0.494364E-02 - queue fft : 0.397092E+01 0.467167E-01 - queue fft (serial) : 0.215849E+01 0.253940E-01 - queue fft (message passing): 0.150981E+01 0.177624E-01 + exchange correlation : 0.299300E+00 0.352117E-02 + local pseudopotentials : 0.560999E-03 0.659999E-05 + non-local pseudopotentials : 0.342800E+01 0.403294E-01 + hartree potentials : 0.132103E-01 0.155415E-03 + ion-ion interaction : 0.118303E+01 0.139180E-01 + structure factors : 0.994999E-01 0.117059E-02 + phase factors : 0.710487E-04 0.835867E-06 + masking and packing : 0.381071E+00 0.448319E-02 + queue fft : 0.395533E+01 0.465332E-01 + queue fft (serial) : 0.214572E+01 0.252438E-01 + queue fft (message passing): 0.148024E+01 0.174146E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:45:48 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -44716,7 +44723,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:45:48 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -44831,7 +44838,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:45:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085186734E+03 -0.26583E-04 0.52989E-02 @@ -44839,7 +44846,7 @@ Time spent doing total step 30 -0.2085187213E+03 -0.95940E-08 0.36820E-07 40 -0.2085187213E+03 -0.88743E-09 0.73966E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:46:04 2011 <<< == Summary Of Results == @@ -44945,40 +44952,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309582E+01 - main loop : 0.122723E+02 - epilogue : 0.362480E-01 - total : 0.154044E+02 - cputime/step: 0.146099E+00 ( 84 evalulations, 37 linesearches) + prologue : 0.305793E+01 + main loop : 0.127131E+02 + epilogue : 0.373151E-01 + total : 0.158084E+02 + cputime/step: 0.151347E+00 ( 84 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.103998E+00 0.123808E-02 - dot products : 0.223419E+01 0.265975E-01 - geodesic : 0.223397E+01 0.265949E-01 - ffm_dgemm : 0.463536E+00 0.551828E-02 - fmf_dgemm : 0.179398E+01 0.213569E-01 - m_diagonalize : 0.433874E-01 0.516517E-03 + FFTs : 0.102820E+00 0.122404E-02 + dot products : 0.247318E+01 0.294427E-01 + geodesic : 0.224646E+01 0.267436E-01 + ffm_dgemm : 0.435843E+00 0.518861E-02 + fmf_dgemm : 0.178965E+01 0.213053E-01 + m_diagonalize : 0.429077E-01 0.510806E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297459E+00 0.354117E-02 - local pseudopotentials : 0.645161E-03 0.768048E-05 - non-local pseudopotentials : 0.276757E+01 0.329473E-01 - hartree potentials : 0.110295E-01 0.131303E-03 - ion-ion interaction : 0.118138E+01 0.140640E-01 - structure factors : 0.901639E-01 0.107338E-02 - phase factors : 0.548363E-04 0.652813E-06 - masking and packing : 0.446127E+00 0.531104E-02 - queue fft : 0.398992E+01 0.474990E-01 - queue fft (serial) : 0.216402E+01 0.257621E-01 - queue fft (message passing): 0.152511E+01 0.181561E-01 + exchange correlation : 0.299266E+00 0.356269E-02 + local pseudopotentials : 0.563860E-03 0.671262E-05 + non-local pseudopotentials : 0.320250E+01 0.381250E-01 + hartree potentials : 0.127108E-01 0.151319E-03 + ion-ion interaction : 0.118333E+01 0.140873E-01 + structure factors : 0.980666E-01 0.116746E-02 + phase factors : 0.600815E-04 0.715256E-06 + masking and packing : 0.366609E+00 0.436439E-02 + queue fft : 0.381498E+01 0.454164E-01 + queue fft (serial) : 0.209783E+01 0.249742E-01 + queue fft (message passing): 0.139363E+01 0.165909E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:42 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:04 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -44994,7 +45001,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:42 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:04 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -45082,14 +45089,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:04 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085187284E+03 -0.48289E-07 0.14918E-04 20 -0.2085187285E+03 -0.81225E-09 0.18370E-08 30 -0.2085187285E+03 -0.44588E-09 0.33757E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:50 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:46:12 2011 <<< == Summary Of Results == @@ -45195,40 +45202,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.220696E+00 - main loop : 0.753326E+01 - epilogue : 0.361290E-01 - total : 0.779009E+01 - cputime/step: 0.153740E+00 ( 49 evalulations, 21 linesearches) + prologue : 0.222867E+00 + main loop : 0.787461E+01 + epilogue : 0.365312E-01 + total : 0.813401E+01 + cputime/step: 0.160706E+00 ( 49 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.598378E-01 0.122118E-02 - dot products : 0.141715E+01 0.289213E-01 - geodesic : 0.133608E+01 0.272669E-01 - ffm_dgemm : 0.252374E+00 0.515049E-02 - fmf_dgemm : 0.982594E+00 0.200529E-01 - m_diagonalize : 0.243499E-01 0.496937E-03 + FFTs : 0.618443E-01 0.126213E-02 + dot products : 0.156256E+01 0.318889E-01 + geodesic : 0.139401E+01 0.284491E-01 + ffm_dgemm : 0.250248E+00 0.510711E-02 + fmf_dgemm : 0.101621E+01 0.207389E-01 + m_diagonalize : 0.245903E-01 0.501842E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173031E+00 0.353125E-02 - local pseudopotentials : 0.546932E-03 0.111619E-04 - non-local pseudopotentials : 0.178748E+01 0.364793E-01 - hartree potentials : 0.685239E-02 0.139845E-03 - ion-ion interaction : 0.886136E+00 0.180844E-01 - structure factors : 0.641773E-01 0.130974E-02 - phase factors : 0.569820E-04 0.116290E-05 - masking and packing : 0.239299E+00 0.488365E-02 - queue fft : 0.224761E+01 0.458695E-01 - queue fft (serial) : 0.124126E+01 0.253319E-01 - queue fft (message passing): 0.829118E+00 0.169208E-01 + exchange correlation : 0.172798E+00 0.352650E-02 + local pseudopotentials : 0.566006E-03 0.115511E-04 + non-local pseudopotentials : 0.195738E+01 0.399466E-01 + hartree potentials : 0.735807E-02 0.150165E-03 + ion-ion interaction : 0.887883E+00 0.181201E-01 + structure factors : 0.664163E-01 0.135543E-02 + phase factors : 0.622272E-04 0.126994E-05 + masking and packing : 0.224314E+00 0.457785E-02 + queue fft : 0.225551E+01 0.460308E-01 + queue fft (serial) : 0.123106E+01 0.251236E-01 + queue fft (message passing): 0.831911E+00 0.169778E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:12 2011 <<< warning: line search wanted E= -208.525742 found E= -208.519519 Giving up search, set alpha= 0.04 -------- @@ -45320,7 +45327,7 @@ warning: line search wanted E= -208.525742 found E= -208.519519 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -45433,7 +45440,7 @@ warning: line search wanted E= -208.525742 found E= -208.519519 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085181234E+03 -0.17281E-05 0.35471E-03 @@ -45441,7 +45448,7 @@ warning: line search wanted E= -208.525742 found E= -208.519519 Giving up se 30 -0.2085181265E+03 -0.69410E-09 0.27822E-08 40 -0.2085181265E+03 -0.49732E-09 0.51843E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:46:26 2011 <<< == Summary Of Results == @@ -45624,44 +45631,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.308114E+01 - main loop : 0.154605E+02 - epilogue : 0.359919E-01 - total : 0.185777E+02 - cputime/step: 0.211788E+00 ( 73 evalulations, 31 linesearches) + prologue : 0.305050E+01 + main loop : 0.157899E+02 + epilogue : 0.376859E-01 + total : 0.188781E+02 + cputime/step: 0.216300E+00 ( 73 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.115655E+00 0.158431E-02 - dot products : 0.219801E+01 0.301098E-01 - geodesic : 0.185614E+01 0.254265E-01 - ffm_dgemm : 0.377846E+00 0.517598E-02 - fmf_dgemm : 0.148448E+01 0.203354E-01 - m_diagonalize : 0.362668E-01 0.496806E-03 + FFTs : 0.116071E+00 0.159002E-02 + dot products : 0.237538E+01 0.325395E-01 + geodesic : 0.189248E+01 0.259244E-01 + ffm_dgemm : 0.367486E+00 0.503405E-02 + fmf_dgemm : 0.150469E+01 0.206122E-01 + m_diagonalize : 0.364513E-01 0.499333E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258325E+00 0.353870E-02 - local pseudopotentials : 0.494504E-02 0.677403E-04 - non-local pseudopotentials : 0.288879E+01 0.395724E-01 - hartree potentials : 0.974107E-02 0.133439E-03 - ion-ion interaction : 0.212804E+01 0.291512E-01 - structure factors : 0.105216E+00 0.144132E-02 - phase factors : 0.529289E-04 0.725054E-06 - masking and packing : 0.387793E+00 0.531223E-02 - queue fft : 0.340838E+01 0.466902E-01 - queue fft (serial) : 0.186204E+01 0.255074E-01 - queue fft (message passing): 0.128452E+01 0.175962E-01 + exchange correlation : 0.257634E+00 0.352924E-02 + local pseudopotentials : 0.427318E-02 0.585367E-04 + non-local pseudopotentials : 0.318720E+01 0.436602E-01 + hartree potentials : 0.109007E-01 0.149325E-03 + ion-ion interaction : 0.213364E+01 0.292280E-01 + structure factors : 0.107474E+00 0.147224E-02 + phase factors : 0.650883E-04 0.891620E-06 + masking and packing : 0.333535E+00 0.456897E-02 + queue fft : 0.329943E+01 0.451977E-01 + queue fft (serial) : 0.182459E+01 0.249944E-01 + queue fft (message passing): 0.119560E+01 0.163781E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:28:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:31 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 42 -208.51812645 5.0D-03 0.27461 0.09262 0.00015 0.00046 2241.4 +@ 42 -208.51812645 5.0D-03 0.27461 0.09262 0.00015 0.00046 2295.6 ok ok Restricting overall step due to large component. alpha= 0.84 @@ -45681,7 +45688,291 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995908758048 47.99999999999999 4.0912419521532684E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.713 0.100 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.311 0.617 9.636 > + reciprocal: b1=< 0.936 0.000 0.127 > + b2=< -0.009 0.572 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.714 b= 10.977 c= 9.745 + alpha= 86.371 beta= 97.674 gamma= 89.147 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64034420 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:46:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085110636E+03 -0.14985E-02 0.27788E+00 + - 10 steepest descent iterations performed + 20 -0.2085136533E+03 -0.15660E-04 0.75910E-04 + 30 -0.2085136887E+03 -0.42117E-06 0.25513E-05 + 40 -0.2085136900E+03 -0.17574E-07 0.57398E-07 + 50 -0.2085136901E+03 -0.60736E-09 0.14783E-08 + 60 -0.2085136901E+03 -0.51135E-09 0.38894E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:46:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085136901E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2392365985E+02 ( 0.49841E+00/electron) + hartree energy : 0.4592096100E+02 ( 0.95669E+00/electron) + exc-corr energy : -0.5252015539E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.2019030433E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1475411813E+03 ( 0.30738E+01/electron) + V_local (planewave) : -0.1442730750E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3279558698E+01 ( -0.68324E-01/electron) + V_Coul (planewave) : 0.9184192201E+02 ( 0.19134E+01/electron) + V_xc. (planewave) : -0.6790680976E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8378509672E+00 + + orbital energies: + 0.7117917E+00 ( 19.369eV) + 0.6113760E+00 ( 16.637eV) + 0.5759343E+00 ( 15.672eV) + 0.5573883E+00 ( 15.167eV) + 0.5538902E+00 ( 15.072eV) + 0.5505174E+00 ( 14.980eV) + 0.5365361E+00 ( 14.600eV) + 0.5348566E+00 ( 14.554eV) + 0.5215891E+00 ( 14.193eV) + 0.5124809E+00 ( 13.945eV) + 0.5035520E+00 ( 13.702eV) + 0.4957573E+00 ( 13.490eV) + 0.4728561E+00 ( 12.867eV) + 0.4602262E+00 ( 12.523eV) + 0.4590389E+00 ( 12.491eV) + 0.4285514E+00 ( 11.662eV) + 0.4238948E+00 ( 11.535eV) + 0.4157219E+00 ( 11.312eV) + 0.3999737E+00 ( 10.884eV) + 0.3865670E+00 ( 10.519eV) + 0.3591280E+00 ( 9.772eV) + 0.3522867E+00 ( 9.586eV) + 0.3405779E+00 ( 9.268eV) + 0.3260329E+00 ( 8.872eV) + 0.3182122E+00 ( 8.659eV) + 0.3175888E+00 ( 8.642eV) + 0.3109380E+00 ( 8.461eV) + 0.2949524E+00 ( 8.026eV) + 0.2708416E+00 ( 7.370eV) + 0.2317428E+00 ( 6.306eV) + 0.2119806E+00 ( 5.768eV) + 0.1995936E+00 ( 5.431eV) + 0.1840098E+00 ( 5.007eV) + 0.1803874E+00 ( 4.909eV) + 0.1609071E+00 ( 4.379eV) + 0.1493540E+00 ( 4.064eV) + -0.6816972E-01 ( -1.855eV) + -0.9503582E-01 ( -2.586eV) + -0.1160042E+00 ( -3.157eV) + -0.1240841E+00 ( -3.377eV) + -0.1404721E+00 ( -3.822eV) + -0.1449504E+00 ( -3.944eV) + -0.1775333E+00 ( -4.831eV) + -0.2314010E+00 ( -6.297eV) + -0.2541052E+00 ( -6.915eV) + -0.2883497E+00 ( -7.846eV) + -0.3175396E+00 ( -8.641eV) + -0.4015587E+00 ( -10.927eV) + + Total PSPW energy : -0.2085136901E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305871E+01 + main loop : 0.190806E+02 + epilogue : 0.377650E-01 + total : 0.221771E+02 + cputime/step: 0.153876E+00 ( 124 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.153682E+00 0.123937E-02 + dot products : 0.378019E+01 0.304854E-01 + geodesic : 0.324536E+01 0.261722E-01 + ffm_dgemm : 0.730616E+00 0.589206E-02 + fmf_dgemm : 0.258017E+01 0.208078E-01 + m_diagonalize : 0.593653E-01 0.478752E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.437318E+00 0.352676E-02 + local pseudopotentials : 0.590086E-03 0.475876E-05 + non-local pseudopotentials : 0.490723E+01 0.395744E-01 + hartree potentials : 0.175807E-01 0.141780E-03 + ion-ion interaction : 0.177475E+01 0.143125E-01 + structure factors : 0.144956E+00 0.116900E-02 + phase factors : 0.648499E-04 0.522983E-06 + masking and packing : 0.548239E+00 0.442128E-02 + queue fft : 0.573683E+01 0.462648E-01 + queue fft (serial) : 0.312332E+01 0.251881E-01 + queue fft (message passing): 0.212787E+01 0.171602E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:46:53 2011 <<< + Line search: + step= 0.42 grad=-4.2D-02 hess= 1.3D-01 energy= -208.513690 mode=bracket + new step= 0.17 predicted energy= -208.521670 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:46:53 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -45768,18 +46059,18 @@ Time spent doing total step cell_name: cell_default lattice: a1=< 6.713 0.099 0.000 > a2=< 0.000 10.977 0.000 > - a3=< -1.303 0.609 9.638 > + a3=< -1.305 0.611 9.638 > reciprocal: b1=< 0.936 0.000 0.127 > b2=< -0.008 0.572 -0.037 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.714 b= 10.977 c= 9.745 - alpha= 86.414 beta= 97.633 gamma= 89.158 + lattice: a= 6.713 b= 10.977 c= 9.745 + alpha= 86.405 beta= 97.641 gamma= 89.156 omega= 710.2 density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64021429 + madelung= 1.64020635 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -45794,88 +46085,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085137832E+03 -0.14987E-02 0.27785E+00 - - 10 steepest descent iterations performed - 20 -0.2085163734E+03 -0.15699E-04 0.75758E-04 - 30 -0.2085164090E+03 -0.42320E-06 0.25613E-05 - 40 -0.2085164103E+03 -0.17601E-07 0.57942E-07 - 50 -0.2085164103E+03 -0.58785E-09 0.14814E-08 - 60 -0.2085164103E+03 -0.48693E-09 0.36401E-11 + 10 -0.2085218301E+03 -0.56426E-03 0.99574E-01 + 20 -0.2085228253E+03 -0.88037E-05 0.31538E-04 + 30 -0.2085228445E+03 -0.25531E-06 0.91569E-06 + 40 -0.2085228452E+03 -0.93563E-08 0.25185E-07 + 50 -0.2085228452E+03 -0.84898E-09 0.35203E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:30 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:13 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085164103E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2391870896E+02 ( 0.49831E+00/electron) - hartree energy : 0.4592816652E+02 ( 0.95684E+00/electron) - exc-corr energy : -0.5251947175E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2018934445E+03 ( -0.96140E+01/ion) + total energy : -0.2085228452E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2400158717E+02 ( 0.50003E+00/electron) + hartree energy : 0.4613320006E+02 ( 0.96111E+00/electron) + exc-corr energy : -0.5249972406E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017724806E+03 ( -0.96082E+01/ion) - kinetic (planewave) : 0.1475427153E+03 ( 0.30738E+01/electron) - V_local (planewave) : -0.1442919013E+03 ( -0.30061E+01/electron) - V_nl (planewave) : -0.3282474620E+01 ( -0.68385E-01/electron) - V_Coul (planewave) : 0.9185633304E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6790596347E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8378862087E+00 + kinetic (planewave) : 0.1474649936E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1445510811E+03 ( -0.30115E+01/electron) + V_nl (planewave) : -0.3297753102E+01 ( -0.68703E-01/electron) + V_Coul (planewave) : 0.9226640012E+02 ( 0.19222E+01/electron) + V_xc. (planewave) : -0.6788097234E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372387467E+00 orbital energies: - 0.7117951E+00 ( 19.369eV) - 0.6113048E+00 ( 16.635eV) - 0.5758852E+00 ( 15.671eV) - 0.5574504E+00 ( 15.169eV) - 0.5538759E+00 ( 15.072eV) - 0.5503018E+00 ( 14.975eV) - 0.5365883E+00 ( 14.601eV) - 0.5346108E+00 ( 14.548eV) - 0.5215020E+00 ( 14.191eV) - 0.5123065E+00 ( 13.941eV) - 0.5036017E+00 ( 13.704eV) - 0.4957817E+00 ( 13.491eV) - 0.4728925E+00 ( 12.868eV) - 0.4602008E+00 ( 12.523eV) - 0.4589792E+00 ( 12.490eV) - 0.4284525E+00 ( 11.659eV) - 0.4237752E+00 ( 11.532eV) - 0.4156070E+00 ( 11.309eV) - 0.3999469E+00 ( 10.883eV) - 0.3865521E+00 ( 10.519eV) - 0.3587817E+00 ( 9.763eV) - 0.3523368E+00 ( 9.588eV) - 0.3404563E+00 ( 9.264eV) - 0.3258934E+00 ( 8.868eV) - 0.3182453E+00 ( 8.660eV) - 0.3176316E+00 ( 8.643eV) - 0.3108536E+00 ( 8.459eV) - 0.2949299E+00 ( 8.026eV) - 0.2707353E+00 ( 7.367eV) - 0.2316379E+00 ( 6.303eV) - 0.2119358E+00 ( 5.767eV) - 0.1995321E+00 ( 5.430eV) - 0.1839232E+00 ( 5.005eV) - 0.1802388E+00 ( 4.905eV) - 0.1609257E+00 ( 4.379eV) - 0.1492791E+00 ( 4.062eV) - -0.6816689E-01 ( -1.855eV) - -0.9506498E-01 ( -2.587eV) - -0.1160150E+00 ( -3.157eV) - -0.1241725E+00 ( -3.379eV) - -0.1404527E+00 ( -3.822eV) - -0.1448655E+00 ( -3.942eV) - -0.1774823E+00 ( -4.830eV) - -0.2314235E+00 ( -6.297eV) - -0.2541700E+00 ( -6.916eV) - -0.2883592E+00 ( -7.847eV) - -0.3176458E+00 ( -8.644eV) - -0.4015739E+00 ( -10.927eV) + 0.7061148E+00 ( 19.215eV) + 0.6109612E+00 ( 16.625eV) + 0.5772619E+00 ( 15.708eV) + 0.5629173E+00 ( 15.318eV) + 0.5568520E+00 ( 15.153eV) + 0.5488033E+00 ( 14.934eV) + 0.5399481E+00 ( 14.693eV) + 0.5386796E+00 ( 14.658eV) + 0.5240799E+00 ( 14.261eV) + 0.5127990E+00 ( 13.954eV) + 0.5048111E+00 ( 13.737eV) + 0.4986579E+00 ( 13.569eV) + 0.4739505E+00 ( 12.897eV) + 0.4604059E+00 ( 12.528eV) + 0.4603924E+00 ( 12.528eV) + 0.4258670E+00 ( 11.589eV) + 0.4228709E+00 ( 11.507eV) + 0.4167343E+00 ( 11.340eV) + 0.4035522E+00 ( 10.981eV) + 0.3835827E+00 ( 10.438eV) + 0.3574392E+00 ( 9.726eV) + 0.3544585E+00 ( 9.645eV) + 0.3395065E+00 ( 9.239eV) + 0.3267201E+00 ( 8.891eV) + 0.3196135E+00 ( 8.697eV) + 0.3194885E+00 ( 8.694eV) + 0.3126473E+00 ( 8.508eV) + 0.2984441E+00 ( 8.121eV) + 0.2714040E+00 ( 7.385eV) + 0.2333762E+00 ( 6.351eV) + 0.2099203E+00 ( 5.712eV) + 0.2001912E+00 ( 5.448eV) + 0.1851300E+00 ( 5.038eV) + 0.1794545E+00 ( 4.883eV) + 0.1613618E+00 ( 4.391eV) + 0.1482735E+00 ( 4.035eV) + -0.6414261E-01 ( -1.745eV) + -0.9400679E-01 ( -2.558eV) + -0.1153417E+00 ( -3.139eV) + -0.1243480E+00 ( -3.384eV) + -0.1390505E+00 ( -3.784eV) + -0.1421731E+00 ( -3.869eV) + -0.1767004E+00 ( -4.808eV) + -0.2295737E+00 ( -6.247eV) + -0.2520130E+00 ( -6.858eV) + -0.2890178E+00 ( -7.865eV) + -0.3176289E+00 ( -8.643eV) + -0.4018813E+00 ( -10.936eV) - Total PSPW energy : -0.2085164103E+03 + Total PSPW energy : -0.2085228452E+03 === Spin Contamination === @@ -45911,320 +46200,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308287E+01 - main loop : 0.181610E+02 - epilogue : 0.393229E-01 - total : 0.212832E+02 - cputime/step: 0.145288E+00 ( 125 evalulations, 51 linesearches) + prologue : 0.304631E+01 + main loop : 0.170385E+02 + epilogue : 0.374749E-01 + total : 0.201223E+02 + cputime/step: 0.157764E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.152532E+00 0.122026E-02 - dot products : 0.345586E+01 0.276469E-01 - geodesic : 0.313489E+01 0.250791E-01 - ffm_dgemm : 0.764059E+00 0.611247E-02 - fmf_dgemm : 0.245226E+01 0.196181E-01 - m_diagonalize : 0.590358E-01 0.472286E-03 + FFTs : 0.132342E+00 0.122539E-02 + dot products : 0.355864E+01 0.329504E-01 + geodesic : 0.328065E+01 0.303764E-01 + ffm_dgemm : 0.557539E+00 0.516240E-02 + fmf_dgemm : 0.231399E+01 0.214259E-01 + m_diagonalize : 0.544648E-01 0.504304E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.442203E+00 0.353763E-02 - local pseudopotentials : 0.607014E-03 0.485611E-05 - non-local pseudopotentials : 0.418452E+01 0.334761E-01 - hartree potentials : 0.156078E-01 0.124863E-03 - ion-ion interaction : 0.177343E+01 0.141875E-01 - structure factors : 0.136332E+00 0.109066E-02 - phase factors : 0.548363E-04 0.438690E-06 - masking and packing : 0.644323E+00 0.515459E-02 - queue fft : 0.589039E+01 0.471231E-01 - queue fft (serial) : 0.320464E+01 0.256371E-01 - queue fft (message passing): 0.223555E+01 0.178844E-01 + exchange correlation : 0.380872E+00 0.352660E-02 + local pseudopotentials : 0.583887E-03 0.540636E-05 + non-local pseudopotentials : 0.439468E+01 0.406915E-01 + hartree potentials : 0.164883E-01 0.152670E-03 + ion-ion interaction : 0.147970E+01 0.137010E-01 + structure factors : 0.126836E+00 0.117441E-02 + phase factors : 0.627041E-04 0.580593E-06 + masking and packing : 0.470817E+00 0.435941E-02 + queue fft : 0.495047E+01 0.458377E-01 + queue fft (serial) : 0.269172E+01 0.249233E-01 + queue fft (message passing): 0.183123E+01 0.169558E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:28:30 2011 <<< - Line search: - step= 0.42 grad=-4.1D-02 hess= 1.1D-01 energy= -208.516410 mode=bracket - new step= 0.19 predicted energy= -208.522061 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.098 0.000 > - a2=< 0.000 10.978 0.000 > - a3=< -1.302 0.608 9.638 > - reciprocal: b1=< 0.936 0.000 0.126 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.713 b= 10.978 c= 9.745 - alpha= 86.422 beta= 97.625 gamma= 89.160 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64015996 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085220614E+03 -0.44893E-03 0.82147E-01 - 20 -0.2085228464E+03 -0.70184E-05 0.25013E-04 - 30 -0.2085228616E+03 -0.20487E-06 0.73704E-06 - 40 -0.2085228622E+03 -0.74430E-08 0.19875E-07 - 50 -0.2085228622E+03 -0.80419E-09 0.25155E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228622E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399247460E+02 ( 0.49984E+00/electron) - hartree energy : 0.4611429335E+02 ( 0.96071E+00/electron) - exc-corr energy : -0.5250120484E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017826928E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1474701422E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1445268562E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.3296543856E+01 ( -0.68678E-01/electron) - V_Coul (planewave) : 0.9222858670E+02 ( 0.19214E+01/electron) - V_xc. (planewave) : -0.6788285424E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373062218E+00 - - orbital energies: - 0.7066439E+00 ( 19.229eV) - 0.6109511E+00 ( 16.625eV) - 0.5771000E+00 ( 15.704eV) - 0.5624248E+00 ( 15.304eV) - 0.5565478E+00 ( 15.145eV) - 0.5489021E+00 ( 14.937eV) - 0.5396437E+00 ( 14.685eV) - 0.5382503E+00 ( 14.647eV) - 0.5237775E+00 ( 14.253eV) - 0.5126855E+00 ( 13.951eV) - 0.5047350E+00 ( 13.735eV) - 0.4984042E+00 ( 13.562eV) - 0.4738335E+00 ( 12.894eV) - 0.4603622E+00 ( 12.527eV) - 0.4602663E+00 ( 12.525eV) - 0.4260691E+00 ( 11.594eV) - 0.4229209E+00 ( 11.508eV) - 0.4166200E+00 ( 11.337eV) - 0.4032132E+00 ( 10.972eV) - 0.3838346E+00 ( 10.445eV) - 0.3574930E+00 ( 9.728eV) - 0.3542976E+00 ( 9.641eV) - 0.3395648E+00 ( 9.240eV) - 0.3266196E+00 ( 8.888eV) - 0.3194342E+00 ( 8.692eV) - 0.3193843E+00 ( 8.691eV) - 0.3124216E+00 ( 8.501eV) - 0.2981311E+00 ( 8.113eV) - 0.2713236E+00 ( 7.383eV) - 0.2331989E+00 ( 6.346eV) - 0.2100965E+00 ( 5.717eV) - 0.2000925E+00 ( 5.445eV) - 0.1850022E+00 ( 5.034eV) - 0.1794743E+00 ( 4.884eV) - 0.1613281E+00 ( 4.390eV) - 0.1483471E+00 ( 4.037eV) - -0.6450453E-01 ( -1.755eV) - -0.9408434E-01 ( -2.560eV) - -0.1154196E+00 ( -3.141eV) - -0.1243404E+00 ( -3.384eV) - -0.1391831E+00 ( -3.787eV) - -0.1423774E+00 ( -3.874eV) - -0.1767675E+00 ( -4.810eV) - -0.2297508E+00 ( -6.252eV) - -0.2522288E+00 ( -6.864eV) - -0.2889686E+00 ( -7.863eV) - -0.3176729E+00 ( -8.644eV) - -0.4018599E+00 ( -10.935eV) - - Total PSPW energy : -0.2085228622E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307138E+01 - main loop : 0.158406E+02 - epilogue : 0.357990E-01 - total : 0.189478E+02 - cputime/step: 0.148043E+00 ( 107 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.129448E+00 0.120979E-02 - dot products : 0.306392E+01 0.286348E-01 - geodesic : 0.307892E+01 0.287750E-01 - ffm_dgemm : 0.566089E+00 0.529055E-02 - fmf_dgemm : 0.220468E+01 0.206045E-01 - m_diagonalize : 0.529890E-01 0.495224E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.378127E+00 0.353390E-02 - local pseudopotentials : 0.576019E-03 0.538336E-05 - non-local pseudopotentials : 0.367186E+01 0.343165E-01 - hartree potentials : 0.144708E-01 0.135241E-03 - ion-ion interaction : 0.147758E+01 0.138091E-01 - structure factors : 0.116984E+00 0.109331E-02 - phase factors : 0.567436E-04 0.530314E-06 - masking and packing : 0.528334E+00 0.493770E-02 - queue fft : 0.496842E+01 0.464338E-01 - queue fft (serial) : 0.272233E+01 0.254424E-01 - queue fft (message passing): 0.185987E+01 0.173819E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:28:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:13 2011 <<< -------- Step 43 @@ -46238,1002 +46247,38 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00993422 5.44174173 3.02138092 - 2 Si 14.0000 4.40041295 6.24261015 6.61670819 - 3 Si 14.0000 1.97803295 9.97581631 3.35432606 - 4 Si 14.0000 3.43231422 1.70853557 6.28376305 + 1 Si 14.0000 1.00694419 5.44336900 3.02095020 + 2 Si 14.0000 4.40090626 6.24399161 6.61659683 + 3 Si 14.0000 1.97442559 9.97628507 3.35467907 + 4 Si 14.0000 3.43342486 1.71107554 6.28286795 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.33405828 9.06351890 8.77276355 - 7 Mg 12.0000 4.07628889 2.62083298 0.86532557 - 8 O 8.0000 0.10240007 8.29970224 1.66301807 - 9 O 8.0000 5.30794710 3.38464964 7.97507105 - 10 O 8.0000 3.44361486 7.23542741 3.51983935 - 11 O 8.0000 1.96673231 4.44892447 6.11824976 - 12 O 8.0000 0.65225936 5.73989909 9.57455174 - 13 O 8.0000 4.75808781 5.94445279 0.06353738 - 14 O 8.0000 1.28336715 2.06174735 2.35843532 - 15 O 8.0000 4.12698002 9.62260453 7.27965380 - 16 O 8.0000 4.62836086 0.30955880 3.58516862 - 17 O 8.0000 0.78198631 11.37479308 6.05292050 - 18 O 8.0000 0.18444417 7.64190898 5.67279573 - 19 O 8.0000 5.22590300 4.04244289 3.96529339 - 20 H 1.0000 5.69668595 9.09556737 4.88502310 - 21 H 1.0000 -0.28633878 2.58878451 4.75306601 + 6 Mg 12.0000 1.33208316 9.06756741 8.77197642 + 7 Mg 12.0000 4.07576729 2.61979320 0.86557060 + 8 O 8.0000 0.09876268 8.30115640 1.66064183 + 9 O 8.0000 5.30908777 3.38620421 7.97690519 + 10 O 8.0000 3.44178162 7.23790591 3.51912411 + 11 O 8.0000 1.96606883 4.44945470 6.11842291 + 12 O 8.0000 0.64946590 5.74608808 9.57492774 + 13 O 8.0000 4.75838455 5.94127253 0.06261928 + 14 O 8.0000 1.28108314 2.07088160 2.36075830 + 15 O 8.0000 4.12676731 9.61647901 7.27678873 + 16 O 8.0000 4.62631990 0.31061436 3.58428694 + 17 O 8.0000 0.78153055 11.37674625 6.05326008 + 18 O 8.0000 0.18678292 7.64118350 5.67182218 + 19 O 8.0000 5.22106753 4.04617711 3.96572484 + 20 H 1.0000 5.69543726 9.09265221 4.88187370 + 21 H 1.0000 -0.28758681 2.59470840 4.75567332 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.712 0.098 0.000 > - a2=< 0.000 10.978 0.000 > - a3=< -1.302 0.608 9.638 > - a= 6.713 b= 10.978 c= 9.745 - alpha= 86.422 beta= 97.625 gamma= 89.160 - omega= 710.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.000 0.126 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:49 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.098 0.000 > - a2=< 0.000 10.978 0.000 > - a3=< -1.302 0.608 9.638 > - reciprocal: b1=< 0.936 0.000 0.126 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.713 b= 10.978 c= 9.745 - alpha= 86.422 beta= 97.625 gamma= 89.160 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64015996 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228622E+03 -0.38123E-09 0.36078E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228622E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399247464E+02 ( 0.49984E+00/electron) - hartree energy : 0.4611429338E+02 ( 0.96071E+00/electron) - exc-corr energy : -0.5250120479E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017826928E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1474701420E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1445268558E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.3296544169E+01 ( -0.68678E-01/electron) - V_Coul (planewave) : 0.9222858677E+02 ( 0.19214E+01/electron) - V_xc. (planewave) : -0.6788285418E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373062214E+00 - - orbital energies: - 0.7066439E+00 ( 19.229eV) - 0.6109511E+00 ( 16.625eV) - 0.5771000E+00 ( 15.704eV) - 0.5624248E+00 ( 15.304eV) - 0.5565478E+00 ( 15.145eV) - 0.5489021E+00 ( 14.937eV) - 0.5396437E+00 ( 14.685eV) - 0.5382503E+00 ( 14.647eV) - 0.5237775E+00 ( 14.253eV) - 0.5126855E+00 ( 13.951eV) - 0.5047350E+00 ( 13.735eV) - 0.4984042E+00 ( 13.562eV) - 0.4738335E+00 ( 12.894eV) - 0.4603622E+00 ( 12.527eV) - 0.4602663E+00 ( 12.525eV) - 0.4260691E+00 ( 11.594eV) - 0.4229209E+00 ( 11.508eV) - 0.4166201E+00 ( 11.337eV) - 0.4032132E+00 ( 10.972eV) - 0.3838346E+00 ( 10.445eV) - 0.3574930E+00 ( 9.728eV) - 0.3542976E+00 ( 9.641eV) - 0.3395648E+00 ( 9.240eV) - 0.3266196E+00 ( 8.888eV) - 0.3194342E+00 ( 8.692eV) - 0.3193843E+00 ( 8.691eV) - 0.3124216E+00 ( 8.501eV) - 0.2981311E+00 ( 8.113eV) - 0.2713237E+00 ( 7.383eV) - 0.2331989E+00 ( 6.346eV) - 0.2100965E+00 ( 5.717eV) - 0.2000925E+00 ( 5.445eV) - 0.1850022E+00 ( 5.034eV) - 0.1794743E+00 ( 4.884eV) - 0.1613281E+00 ( 4.390eV) - 0.1483471E+00 ( 4.037eV) - -0.6450453E-01 ( -1.755eV) - -0.9408434E-01 ( -2.560eV) - -0.1154196E+00 ( -3.141eV) - -0.1243404E+00 ( -3.383eV) - -0.1391831E+00 ( -3.787eV) - -0.1423774E+00 ( -3.874eV) - -0.1767675E+00 ( -4.810eV) - -0.2297509E+00 ( -6.252eV) - -0.2522288E+00 ( -6.864eV) - -0.2889686E+00 ( -7.863eV) - -0.3176729E+00 ( -8.644eV) - -0.4018599E+00 ( -10.935eV) - - Total PSPW energy : -0.2085228622E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00458 0.00068 0.00824 ) - 2 Si ( 0.00458 -0.00068 -0.00824 ) - 3 Si ( 0.00958 0.00646 -0.00296 ) - 4 Si ( -0.00958 -0.00646 0.00296 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00652 -0.00168 0.00204 ) - 7 Mg ( 0.00652 0.00168 -0.00204 ) - 8 O ( 0.00393 -0.00179 -0.00124 ) - 9 O ( -0.00393 0.00179 0.00124 ) - 10 O ( 0.01137 -0.00055 -0.00791 ) - 11 O ( -0.01137 0.00055 0.00791 ) - 12 O ( 0.00742 -0.00324 -0.00526 ) - 13 O ( -0.00742 0.00324 0.00526 ) - 14 O ( 0.00127 0.00446 -0.00281 ) - 15 O ( -0.00127 -0.00446 0.00281 ) - 16 O ( -0.01086 -0.00842 0.00014 ) - 17 O ( 0.01086 0.00842 -0.00014 ) - 18 O ( -0.00068 -0.00342 0.00451 ) - 19 O ( 0.00068 0.00342 -0.00451 ) - 20 H ( -0.00743 0.00390 0.00383 ) - 21 H ( 0.00743 -0.00390 -0.00383 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.429471E-01 - |F|/nion = 0.204510E-02 - max|Fatom|= 0.138624E-01 ( 0.713eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01178 -0.00955 0.01960 ) - ( -0.01916 0.00726 -0.02651 ) - ( 0.02831 -0.02358 0.00084 ) - =================================================== - |S| = 0.55630E-01 - pressure = -.123E-02 au - = -.361E+00 Mbar - = -.361E+02 GPa - = -.356E+06 atm - - - dE/da = -0.01206 - dE/db = 0.00726 - dE/dc = -0.00345 - dE/dalpha = 0.26119 - dE/dbeta = -0.19043 - dE/dgamma = 0.13979 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220314E+00 - main loop : 0.554456E+01 - epilogue : 0.355580E-01 - total : 0.580043E+01 - cputime/step: 0.138614E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333340E-01 0.833350E-02 - dot products : 0.335150E+00 0.837874E-01 - geodesic : 0.419779E-01 0.104945E-01 - ffm_dgemm : 0.142457E-01 0.356144E-02 - fmf_dgemm : 0.390437E-01 0.976092E-02 - m_diagonalize : 0.243378E-02 0.608444E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141132E-01 0.352830E-02 - local pseudopotentials : 0.429583E-02 0.107396E-02 - non-local pseudopotentials : 0.542285E+00 0.135571E+00 - hartree potentials : 0.564814E-03 0.141203E-03 - ion-ion interaction : 0.124024E+01 0.310059E+00 - structure factors : 0.321159E-01 0.802898E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.441191E-01 0.110298E-01 - queue fft : 0.182433E+00 0.456083E-01 - queue fft (serial) : 0.100972E+00 0.252430E-01 - queue fft (message passing): 0.668352E-01 0.167088E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:28:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 43 -208.52286217 -4.7D-03 0.26119 0.06242 0.00205 0.00622 2287.5 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995962523319 47.99999999999999 4.0374766811623886E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.717 0.100 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.308 0.616 9.637 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.718 b= 10.972 c= 9.745 - alpha= 86.375 beta= 97.658 gamma= 89.145 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64077320 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085214876E+03 -0.10811E-04 0.24169E-02 - 20 -0.2085215072E+03 -0.20398E-06 0.79963E-06 - 30 -0.2085215078E+03 -0.10588E-07 0.21683E-07 - 40 -0.2085215078E+03 -0.76915E-09 0.66751E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085215078E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399358064E+02 ( 0.49987E+00/electron) - hartree energy : 0.4605848707E+02 ( 0.95955E+00/electron) - exc-corr energy : -0.5250020997E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018376912E+03 ( -0.96113E+01/ion) - - kinetic (planewave) : 0.1474591637E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444136150E+03 ( -0.30086E+01/electron) - V_nl (planewave) : -0.3287642400E+01 ( -0.68493E-01/electron) - V_Coul (planewave) : 0.9211697413E+02 ( 0.19191E+01/electron) - V_xc. (planewave) : -0.6788129981E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372866084E+00 - - orbital energies: - 0.7070921E+00 ( 19.241eV) - 0.6110494E+00 ( 16.628eV) - 0.5769289E+00 ( 15.699eV) - 0.5618734E+00 ( 15.289eV) - 0.5557926E+00 ( 15.124eV) - 0.5491874E+00 ( 14.944eV) - 0.5389229E+00 ( 14.665eV) - 0.5382074E+00 ( 14.645eV) - 0.5239236E+00 ( 14.257eV) - 0.5126899E+00 ( 13.951eV) - 0.5045425E+00 ( 13.729eV) - 0.4970184E+00 ( 13.525eV) - 0.4737013E+00 ( 12.890eV) - 0.4610300E+00 ( 12.545eV) - 0.4602322E+00 ( 12.524eV) - 0.4266784E+00 ( 11.611eV) - 0.4230583E+00 ( 11.512eV) - 0.4163413E+00 ( 11.329eV) - 0.4022904E+00 ( 10.947eV) - 0.3845602E+00 ( 10.464eV) - 0.3577427E+00 ( 9.735eV) - 0.3535165E+00 ( 9.620eV) - 0.3396659E+00 ( 9.243eV) - 0.3263243E+00 ( 8.880eV) - 0.3194728E+00 ( 8.693eV) - 0.3191986E+00 ( 8.686eV) - 0.3125538E+00 ( 8.505eV) - 0.2980800E+00 ( 8.111eV) - 0.2712514E+00 ( 7.381eV) - 0.2332880E+00 ( 6.348eV) - 0.2107165E+00 ( 5.734eV) - 0.2006155E+00 ( 5.459eV) - 0.1848080E+00 ( 5.029eV) - 0.1798095E+00 ( 4.893eV) - 0.1622063E+00 ( 4.414eV) - 0.1492623E+00 ( 4.062eV) - -0.6414896E-01 ( -1.746eV) - -0.9450639E-01 ( -2.572eV) - -0.1153347E+00 ( -3.138eV) - -0.1255776E+00 ( -3.417eV) - -0.1390030E+00 ( -3.782eV) - -0.1427363E+00 ( -3.884eV) - -0.1769521E+00 ( -4.815eV) - -0.2299811E+00 ( -6.258eV) - -0.2520422E+00 ( -6.858eV) - -0.2881143E+00 ( -7.840eV) - -0.3171618E+00 ( -8.630eV) - -0.4012839E+00 ( -10.920eV) - - Total PSPW energy : -0.2085215078E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309192E+01 - main loop : 0.126234E+02 - epilogue : 0.352449E-01 - total : 0.157506E+02 - cputime/step: 0.148510E+00 ( 85 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.103196E+00 0.121407E-02 - dot products : 0.235968E+01 0.277609E-01 - geodesic : 0.232085E+01 0.273042E-01 - ffm_dgemm : 0.459208E+00 0.540245E-02 - fmf_dgemm : 0.183885E+01 0.216336E-01 - m_diagonalize : 0.441988E-01 0.519985E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300527E+00 0.353561E-02 - local pseudopotentials : 0.607967E-03 0.715256E-05 - non-local pseudopotentials : 0.302170E+01 0.355494E-01 - hartree potentials : 0.119998E-01 0.141175E-03 - ion-ion interaction : 0.118171E+01 0.139025E-01 - structure factors : 0.942407E-01 0.110871E-02 - phase factors : 0.519753E-04 0.611474E-06 - masking and packing : 0.413075E+00 0.485971E-02 - queue fft : 0.394402E+01 0.464003E-01 - queue fft (serial) : 0.216057E+01 0.254185E-01 - queue fft (message passing): 0.147353E+01 0.173356E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:29:11 2011 <<< - Line search: - step= 0.90 grad=-1.5D-03 hess= 3.4D-03 energy= -208.521508 mode=bracket - new step= 0.23 predicted energy= -208.523037 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.610 9.638 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.714 b= 10.976 c= 9.745 - alpha= 86.410 beta= 97.634 gamma= 89.156 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64031494 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085231822E+03 -0.68603E-05 0.13494E-02 - 20 -0.2085231947E+03 -0.12436E-06 0.50109E-06 - 30 -0.2085231950E+03 -0.62338E-08 0.13781E-07 - 40 -0.2085231950E+03 -0.82456E-09 0.33339E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085231950E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399262511E+02 ( 0.49985E+00/electron) - hartree energy : 0.4610063335E+02 ( 0.96043E+00/electron) - exc-corr energy : -0.5250107981E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017967359E+03 ( -0.96094E+01/ion) - - kinetic (planewave) : 0.1474692015E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1444996643E+03 ( -0.30104E+01/electron) - V_nl (planewave) : -0.3295549808E+01 ( -0.68657E-01/electron) - V_Coul (planewave) : 0.9220126671E+02 ( 0.19209E+01/electron) - V_xc. (planewave) : -0.6788262898E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373041633E+00 - - orbital energies: - 0.7067621E+00 ( 19.232eV) - 0.6109768E+00 ( 16.626eV) - 0.5770522E+00 ( 15.703eV) - 0.5622962E+00 ( 15.301eV) - 0.5563707E+00 ( 15.140eV) - 0.5489585E+00 ( 14.938eV) - 0.5394714E+00 ( 14.680eV) - 0.5382071E+00 ( 14.645eV) - 0.5238251E+00 ( 14.254eV) - 0.5126812E+00 ( 13.951eV) - 0.5046897E+00 ( 13.733eV) - 0.4980542E+00 ( 13.553eV) - 0.4738023E+00 ( 12.893eV) - 0.4604600E+00 ( 12.530eV) - 0.4603278E+00 ( 12.526eV) - 0.4262124E+00 ( 11.598eV) - 0.4229489E+00 ( 11.509eV) - 0.4165504E+00 ( 11.335eV) - 0.4029838E+00 ( 10.966eV) - 0.3840172E+00 ( 10.450eV) - 0.3575051E+00 ( 9.728eV) - 0.3540915E+00 ( 9.635eV) - 0.3395850E+00 ( 9.241eV) - 0.3265423E+00 ( 8.886eV) - 0.3194067E+00 ( 8.692eV) - 0.3193836E+00 ( 8.691eV) - 0.3124527E+00 ( 8.502eV) - 0.2981193E+00 ( 8.112eV) - 0.2712991E+00 ( 7.382eV) - 0.2332052E+00 ( 6.346eV) - 0.2102391E+00 ( 5.721eV) - 0.2002160E+00 ( 5.448eV) - 0.1849608E+00 ( 5.033eV) - 0.1795515E+00 ( 4.886eV) - 0.1615492E+00 ( 4.396eV) - 0.1485680E+00 ( 4.043eV) - -0.6441097E-01 ( -1.753eV) - -0.9417786E-01 ( -2.563eV) - -0.1153922E+00 ( -3.140eV) - -0.1246501E+00 ( -3.392eV) - -0.1391358E+00 ( -3.786eV) - -0.1424610E+00 ( -3.877eV) - -0.1768002E+00 ( -4.811eV) - -0.2298035E+00 ( -6.253eV) - -0.2521838E+00 ( -6.862eV) - -0.2887415E+00 ( -7.857eV) - -0.3175428E+00 ( -8.641eV) - -0.4017107E+00 ( -10.931eV) - - Total PSPW energy : -0.2085231950E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307952E+01 - main loop : 0.121432E+02 - epilogue : 0.393550E-01 - total : 0.152620E+02 - cputime/step: 0.148087E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102278E+00 0.124729E-02 - dot products : 0.223221E+01 0.272221E-01 - geodesic : 0.235418E+01 0.287095E-01 - ffm_dgemm : 0.454631E+00 0.554428E-02 - fmf_dgemm : 0.175806E+01 0.214398E-01 - m_diagonalize : 0.428207E-01 0.522204E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290314E+00 0.354042E-02 - local pseudopotentials : 0.589132E-03 0.718454E-05 - non-local pseudopotentials : 0.264688E+01 0.322790E-01 - hartree potentials : 0.107205E-01 0.130738E-03 - ion-ion interaction : 0.118309E+01 0.144280E-01 - structure factors : 0.878119E-01 0.107088E-02 - phase factors : 0.531673E-04 0.648382E-06 - masking and packing : 0.441911E+00 0.538916E-02 - queue fft : 0.390933E+01 0.476747E-01 - queue fft (serial) : 0.211594E+01 0.258041E-01 - queue fft (message passing): 0.150147E+01 0.183106E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:29:26 2011 <<< - - -------- - Step 44 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01007963 5.44278229 3.02101162 - 2 Si 14.0000 4.39991835 6.24265854 6.61676081 - 3 Si 14.0000 1.97823215 9.97646045 3.35444734 - 4 Si 14.0000 3.43176583 1.70898037 6.28332508 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.33199330 9.06406576 8.77188810 - 7 Mg 12.0000 4.07800467 2.62137507 0.86588432 - 8 O 8.0000 0.10446353 8.29869431 1.66397916 - 9 O 8.0000 5.30553445 3.38674651 7.97379326 - 10 O 8.0000 3.44540697 7.23609714 3.51912623 - 11 O 8.0000 1.96459101 4.44934369 6.11864620 - 12 O 8.0000 0.65236488 5.73906621 9.57312130 - 13 O 8.0000 4.75763310 5.94637461 0.06465112 - 14 O 8.0000 1.28457573 2.06115708 2.35733304 - 15 O 8.0000 4.12542225 9.62428374 7.28043938 - 16 O 8.0000 4.62803942 0.31065800 3.58502232 - 17 O 8.0000 0.78195856 11.37478282 6.05275010 - 18 O 8.0000 0.18352680 7.64317277 5.67301879 - 19 O 8.0000 5.22647118 4.04226805 3.96475363 - 20 H 1.0000 5.69122166 9.09617525 4.88522281 - 21 H 1.0000 -0.28122368 2.58926558 4.75254962 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.610 9.638 > - a= 6.714 b= 10.976 c= 9.745 - alpha= 86.410 beta= 97.634 gamma= 89.156 + a1=< 6.713 0.099 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.305 0.611 9.638 > + a= 6.713 b= 10.977 c= 9.745 + alpha= 86.405 beta= 97.641 gamma= 89.156 omega= 710.2 reciprocal lattice vectors in a.u. @@ -47279,7 +46324,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:13 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -47339,20 +46384,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.610 9.638 > + lattice: a1=< 6.713 0.099 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.305 0.611 9.638 > reciprocal: b1=< 0.936 0.000 0.127 > b2=< -0.008 0.572 -0.037 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.714 b= 10.976 c= 9.745 - alpha= 86.410 beta= 97.634 gamma= 89.156 + lattice: a= 6.713 b= 10.977 c= 9.745 + alpha= 86.405 beta= 97.641 gamma= 89.156 omega= 710.2 density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64031494 + madelung= 1.64020635 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -47367,82 +46412,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085231950E+03 -0.35305E-09 0.32591E-12 + 10 -0.2085228452E+03 -0.34404E-09 0.27085E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:14 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085231950E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399262474E+02 ( 0.49985E+00/electron) - hartree energy : 0.4610063296E+02 ( 0.96043E+00/electron) - exc-corr energy : -0.5250107975E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017967359E+03 ( -0.96094E+01/ion) + total energy : -0.2085228452E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2400158732E+02 ( 0.50003E+00/electron) + hartree energy : 0.4613320021E+02 ( 0.96111E+00/electron) + exc-corr energy : -0.5249972404E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017724806E+03 ( -0.96082E+01/ion) - kinetic (planewave) : 0.1474692011E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1444996635E+03 ( -0.30104E+01/electron) - V_nl (planewave) : -0.3295549819E+01 ( -0.68657E-01/electron) - V_Coul (planewave) : 0.9220126592E+02 ( 0.19209E+01/electron) - V_xc. (planewave) : -0.6788262890E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373041654E+00 + kinetic (planewave) : 0.1474649936E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1445510810E+03 ( -0.30115E+01/electron) + V_nl (planewave) : -0.3297753369E+01 ( -0.68703E-01/electron) + V_Coul (planewave) : 0.9226640041E+02 ( 0.19222E+01/electron) + V_xc. (planewave) : -0.6788097232E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372387458E+00 orbital energies: - 0.7067622E+00 ( 19.232eV) - 0.6109768E+00 ( 16.626eV) - 0.5770522E+00 ( 15.703eV) - 0.5622962E+00 ( 15.301eV) - 0.5563707E+00 ( 15.140eV) - 0.5489585E+00 ( 14.938eV) - 0.5394714E+00 ( 14.680eV) - 0.5382071E+00 ( 14.645eV) - 0.5238251E+00 ( 14.254eV) - 0.5126812E+00 ( 13.951eV) - 0.5046897E+00 ( 13.733eV) - 0.4980542E+00 ( 13.553eV) - 0.4738023E+00 ( 12.893eV) - 0.4604600E+00 ( 12.530eV) - 0.4603278E+00 ( 12.526eV) - 0.4262124E+00 ( 11.598eV) - 0.4229489E+00 ( 11.509eV) - 0.4165504E+00 ( 11.335eV) - 0.4029838E+00 ( 10.966eV) - 0.3840172E+00 ( 10.450eV) - 0.3575051E+00 ( 9.728eV) - 0.3540915E+00 ( 9.635eV) - 0.3395850E+00 ( 9.241eV) - 0.3265423E+00 ( 8.886eV) - 0.3194067E+00 ( 8.692eV) - 0.3193836E+00 ( 8.691eV) - 0.3124527E+00 ( 8.502eV) - 0.2981193E+00 ( 8.112eV) - 0.2712991E+00 ( 7.382eV) - 0.2332052E+00 ( 6.346eV) - 0.2102391E+00 ( 5.721eV) - 0.2002160E+00 ( 5.448eV) - 0.1849608E+00 ( 5.033eV) - 0.1795515E+00 ( 4.886eV) - 0.1615492E+00 ( 4.396eV) - 0.1485680E+00 ( 4.043eV) - -0.6441098E-01 ( -1.753eV) - -0.9417785E-01 ( -2.563eV) - -0.1153922E+00 ( -3.140eV) - -0.1246501E+00 ( -3.392eV) - -0.1391358E+00 ( -3.786eV) - -0.1424609E+00 ( -3.877eV) - -0.1768002E+00 ( -4.811eV) - -0.2298035E+00 ( -6.253eV) - -0.2521838E+00 ( -6.862eV) - -0.2887415E+00 ( -7.857eV) - -0.3175428E+00 ( -8.641eV) - -0.4017107E+00 ( -10.931eV) + 0.7061148E+00 ( 19.215eV) + 0.6109612E+00 ( 16.625eV) + 0.5772619E+00 ( 15.708eV) + 0.5629173E+00 ( 15.318eV) + 0.5568520E+00 ( 15.153eV) + 0.5488033E+00 ( 14.934eV) + 0.5399481E+00 ( 14.693eV) + 0.5386795E+00 ( 14.658eV) + 0.5240799E+00 ( 14.261eV) + 0.5127990E+00 ( 13.954eV) + 0.5048111E+00 ( 13.737eV) + 0.4986579E+00 ( 13.569eV) + 0.4739505E+00 ( 12.897eV) + 0.4604059E+00 ( 12.528eV) + 0.4603924E+00 ( 12.528eV) + 0.4258670E+00 ( 11.589eV) + 0.4228709E+00 ( 11.507eV) + 0.4167343E+00 ( 11.340eV) + 0.4035522E+00 ( 10.981eV) + 0.3835827E+00 ( 10.438eV) + 0.3574392E+00 ( 9.726eV) + 0.3544585E+00 ( 9.645eV) + 0.3395065E+00 ( 9.239eV) + 0.3267201E+00 ( 8.891eV) + 0.3196135E+00 ( 8.697eV) + 0.3194886E+00 ( 8.694eV) + 0.3126473E+00 ( 8.508eV) + 0.2984441E+00 ( 8.121eV) + 0.2714040E+00 ( 7.385eV) + 0.2333762E+00 ( 6.351eV) + 0.2099203E+00 ( 5.712eV) + 0.2001912E+00 ( 5.448eV) + 0.1851300E+00 ( 5.038eV) + 0.1794545E+00 ( 4.883eV) + 0.1613618E+00 ( 4.391eV) + 0.1482735E+00 ( 4.035eV) + -0.6414262E-01 ( -1.745eV) + -0.9400681E-01 ( -2.558eV) + -0.1153417E+00 ( -3.139eV) + -0.1243480E+00 ( -3.384eV) + -0.1390505E+00 ( -3.784eV) + -0.1421732E+00 ( -3.869eV) + -0.1767004E+00 ( -4.808eV) + -0.2295737E+00 ( -6.247eV) + -0.2520130E+00 ( -6.858eV) + -0.2890178E+00 ( -7.865eV) + -0.3176289E+00 ( -8.643eV) + -0.4018812E+00 ( -10.936eV) - Total PSPW energy : -0.2085231950E+03 + Total PSPW energy : -0.2085228452E+03 === Spin Contamination === @@ -47478,32 +46523,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00469 0.00049 0.00846 ) - 2 Si ( 0.00469 -0.00049 -0.00846 ) - 3 Si ( 0.00920 0.00577 -0.00287 ) - 4 Si ( -0.00920 -0.00577 0.00287 ) + 1 Si ( -0.00411 0.00049 0.00812 ) + 2 Si ( 0.00411 -0.00049 -0.00812 ) + 3 Si ( 0.00981 0.00727 -0.00262 ) + 4 Si ( -0.00981 -0.00727 0.00262 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00663 -0.00167 0.00205 ) - 7 Mg ( 0.00663 0.00167 -0.00205 ) - 8 O ( 0.00321 -0.00120 -0.00198 ) - 9 O ( -0.00321 0.00120 0.00198 ) - 10 O ( 0.01067 -0.00085 -0.00779 ) - 11 O ( -0.01067 0.00085 0.00779 ) - 12 O ( 0.00713 -0.00224 -0.00446 ) - 13 O ( -0.00713 0.00224 0.00446 ) - 14 O ( 0.00045 0.00498 -0.00266 ) - 15 O ( -0.00045 -0.00498 0.00266 ) - 16 O ( -0.01021 -0.00851 0.00017 ) - 17 O ( 0.01021 0.00851 -0.00017 ) - 18 O ( -0.00123 -0.00369 0.00446 ) - 19 O ( 0.00123 0.00369 -0.00446 ) - 20 H ( -0.00680 0.00402 0.00377 ) - 21 H ( 0.00680 -0.00402 -0.00377 ) + 6 Mg ( -0.00602 -0.00192 0.00235 ) + 7 Mg ( 0.00602 0.00192 -0.00235 ) + 8 O ( 0.00477 -0.00291 -0.00026 ) + 9 O ( -0.00477 0.00291 0.00026 ) + 10 O ( 0.01140 -0.00195 -0.00811 ) + 11 O ( -0.01140 0.00195 0.00811 ) + 12 O ( 0.00722 -0.00452 -0.00549 ) + 13 O ( -0.00722 0.00452 0.00549 ) + 14 O ( 0.00247 -0.00033 -0.00317 ) + 15 O ( -0.00247 0.00033 0.00317 ) + 16 O ( -0.01065 -0.00791 0.00038 ) + 17 O ( 0.01065 0.00791 -0.00038 ) + 18 O ( -0.00135 -0.00234 0.00384 ) + 19 O ( 0.00135 0.00234 -0.00384 ) + 20 H ( -0.00735 0.00406 0.00415 ) + 21 H ( 0.00735 -0.00406 -0.00415 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.414245E-01 - |F|/nion = 0.197259E-02 - max|Fatom|= 0.132935E-01 ( 0.684eV/Angstrom) + |F| = 0.428939E-01 + |F|/nion = 0.204257E-02 + max|Fatom|= 0.141300E-01 ( 0.727eV/Angstrom) pseudopotential is not correctly formatted: @@ -47530,23 +46575,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.01084 -0.00938 0.01886 ) - ( -0.01885 0.00699 -0.02613 ) - ( 0.02721 -0.02323 0.00067 ) + S = ( -0.01060 -0.00917 0.02016 ) + ( -0.01836 0.00666 -0.02599 ) + ( 0.02909 -0.02312 0.00077 ) =================================================== - |S| = 0.54115E-01 + |S| = 0.55144E-01 pressure = -.106E-02 au - = -.312E+00 Mbar - = -.312E+02 GPa - = -.308E+06 atm + = -.310E+00 Mbar + = -.310E+02 GPa + = -.306E+06 atm - dE/da = -0.01112 - dE/db = 0.00699 - dE/dc = -0.00350 - dE/dalpha = 0.25726 - dE/dbeta = -0.18306 - dE/dgamma = 0.13741 + dE/da = -0.01087 + dE/db = 0.00666 + dE/dc = -0.00357 + dE/dalpha = 0.25613 + dE/dbeta = -0.19569 + dE/dgamma = 0.13499 output psi filename:/scratch/talc2/talc2.movecs @@ -47555,46 +46600,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224144E+00 - main loop : 0.554698E+01 - epilogue : 0.356598E-01 - total : 0.580679E+01 - cputime/step: 0.138675E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222955E+00 + main loop : 0.555478E+01 + epilogue : 0.382180E-01 + total : 0.581595E+01 + cputime/step: 0.138869E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.329990E-01 0.824976E-02 - dot products : 0.333326E+00 0.833316E-01 - geodesic : 0.423663E-01 0.105916E-01 - ffm_dgemm : 0.138650E-01 0.346625E-02 - fmf_dgemm : 0.387833E-01 0.969583E-02 - m_diagonalize : 0.234604E-02 0.586510E-03 + FFTs : 0.335352E-01 0.838381E-02 + dot products : 0.344695E+00 0.861737E-01 + geodesic : 0.447428E-01 0.111857E-01 + ffm_dgemm : 0.137022E-01 0.342554E-02 + fmf_dgemm : 0.406559E-01 0.101640E-01 + m_diagonalize : 0.241709E-02 0.604272E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.140948E-01 0.352371E-02 - local pseudopotentials : 0.476885E-02 0.119221E-02 - non-local pseudopotentials : 0.539682E+00 0.134920E+00 - hartree potentials : 0.595570E-03 0.148892E-03 - ion-ion interaction : 0.124116E+01 0.310291E+00 - structure factors : 0.318680E-01 0.796700E-02 - phase factors : 0.617504E-04 0.154376E-04 - masking and packing : 0.450418E-01 0.112604E-01 - queue fft : 0.182261E+00 0.455651E-01 - queue fft (serial) : 0.101007E+00 0.252519E-01 - queue fft (message passing): 0.664725E-01 0.166181E-01 + exchange correlation : 0.141091E-01 0.352728E-02 + local pseudopotentials : 0.422883E-02 0.105721E-02 + non-local pseudopotentials : 0.563609E+00 0.140902E+00 + hartree potentials : 0.627041E-03 0.156760E-03 + ion-ion interaction : 0.124314E+01 0.310784E+00 + structure factors : 0.319061E-01 0.797653E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.446072E-01 0.111518E-01 + queue fft : 0.187632E+00 0.469080E-01 + queue fft (serial) : 0.100092E+00 0.250230E-01 + queue fft (message passing): 0.711508E-01 0.177877E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:29:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:19 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 44 -208.52319502 -3.3D-04 0.25726 0.06080 0.00028 0.00135 2324.3 - ok ok +@ 43 -208.52284519 -4.7D-03 0.25613 0.06226 0.00181 0.00546 2343.8 + + Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * * NWPW PSPW Calculation * @@ -47610,7 +46656,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -47640,7 +46686,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991724012890 48.00000000000000 8.2759871098403437E-005 + 47.99991698593229 48.00000000000000 8.3014067705278194E-005 number of processors used: 1 processor grid : 1 x 1 @@ -47697,20 +46743,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.719 0.103 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.317 0.630 9.635 > + lattice: a1=< 6.717 0.102 0.000 > + a2=< 0.000 10.972 0.000 > + a3=< -1.317 0.627 9.635 > reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.039 > + b2=< -0.009 0.573 -0.038 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.720 b= 10.969 c= 9.745 - alpha= 86.291 beta= 97.711 gamma= 89.123 + lattice: a= 6.718 b= 10.972 c= 9.745 + alpha= 86.312 beta= 97.710 gamma= 89.128 omega= 710.1 density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64117209 + madelung= 1.64087934 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -47725,85 +46771,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085199120E+03 -0.19928E-04 0.46365E-02 - 20 -0.2085199485E+03 -0.33719E-06 0.12197E-05 - 30 -0.2085199494E+03 -0.15325E-07 0.25340E-07 - 40 -0.2085199495E+03 -0.96483E-09 0.77670E-09 + 10 -0.2085191193E+03 -0.28863E-04 0.57623E-02 + 20 -0.2085191704E+03 -0.48421E-06 0.20575E-05 + 30 -0.2085191716E+03 -0.19507E-07 0.53928E-07 + 40 -0.2085191716E+03 -0.52627E-09 0.12924E-08 + 50 -0.2085191716E+03 -0.35149E-09 0.18274E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:37 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085199495E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2400931478E+02 ( 0.50019E+00/electron) - hartree energy : 0.4602011814E+02 ( 0.95875E+00/electron) - exc-corr energy : -0.5250042903E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018901129E+03 ( -0.96138E+01/ion) + total energy : -0.2085191716E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2400059372E+02 ( 0.50001E+00/electron) + hartree energy : 0.4604381654E+02 ( 0.95925E+00/electron) + exc-corr energy : -0.5250208537E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018575225E+03 ( -0.96123E+01/ion) - kinetic (planewave) : 0.1474554503E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1443232697E+03 ( -0.30067E+01/electron) - V_nl (planewave) : -0.3281706325E+01 ( -0.68369E-01/electron) - V_Coul (planewave) : 0.9204023627E+02 ( 0.19175E+01/electron) - V_xc. (planewave) : -0.6788139580E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8371758065E+00 + kinetic (planewave) : 0.1474630651E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1443806342E+03 ( -0.30079E+01/electron) + V_nl (planewave) : -0.3285811232E+01 ( -0.68454E-01/electron) + V_Coul (planewave) : 0.9208763308E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788365904E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372433551E+00 orbital energies: - 0.7067015E+00 ( 19.230eV) - 0.6114810E+00 ( 16.639eV) - 0.5769254E+00 ( 15.699eV) - 0.5619827E+00 ( 15.292eV) - 0.5554307E+00 ( 15.114eV) - 0.5486512E+00 ( 14.930eV) - 0.5388140E+00 ( 14.662eV) - 0.5385625E+00 ( 14.655eV) - 0.5244988E+00 ( 14.272eV) - 0.5130614E+00 ( 13.961eV) - 0.5045280E+00 ( 13.729eV) - 0.4962082E+00 ( 13.503eV) - 0.4732461E+00 ( 12.878eV) - 0.4618646E+00 ( 12.568eV) - 0.4604349E+00 ( 12.529eV) - 0.4273679E+00 ( 11.629eV) - 0.4232258E+00 ( 11.517eV) - 0.4164792E+00 ( 11.333eV) - 0.4015992E+00 ( 10.928eV) - 0.3852433E+00 ( 10.483eV) - 0.3580081E+00 ( 9.742eV) - 0.3532021E+00 ( 9.611eV) - 0.3399160E+00 ( 9.250eV) - 0.3263506E+00 ( 8.881eV) - 0.3198097E+00 ( 8.703eV) - 0.3191824E+00 ( 8.685eV) - 0.3131034E+00 ( 8.520eV) - 0.2979665E+00 ( 8.108eV) - 0.2712617E+00 ( 7.381eV) - 0.2336266E+00 ( 6.357eV) - 0.2112821E+00 ( 5.749eV) - 0.2011880E+00 ( 5.475eV) - 0.1846540E+00 ( 5.025eV) - 0.1805424E+00 ( 4.913eV) - 0.1630953E+00 ( 4.438eV) - 0.1498222E+00 ( 4.077eV) - -0.6307467E-01 ( -1.716eV) - -0.9455062E-01 ( -2.573eV) - -0.1151329E+00 ( -3.133eV) - -0.1267886E+00 ( -3.450eV) - -0.1387665E+00 ( -3.776eV) - -0.1427191E+00 ( -3.884eV) - -0.1768738E+00 ( -4.813eV) - -0.2299447E+00 ( -6.257eV) - -0.2520413E+00 ( -6.858eV) - -0.2869477E+00 ( -7.808eV) - -0.3170291E+00 ( -8.627eV) - -0.4007913E+00 ( -10.906eV) + 0.7072534E+00 ( 19.245eV) + 0.6113758E+00 ( 16.637eV) + 0.5770103E+00 ( 15.701eV) + 0.5618449E+00 ( 15.289eV) + 0.5559157E+00 ( 15.127eV) + 0.5493977E+00 ( 14.950eV) + 0.5388369E+00 ( 14.663eV) + 0.5384296E+00 ( 14.652eV) + 0.5240757E+00 ( 14.261eV) + 0.5129574E+00 ( 13.958eV) + 0.5045485E+00 ( 13.730eV) + 0.4969261E+00 ( 13.522eV) + 0.4736457E+00 ( 12.889eV) + 0.4610917E+00 ( 12.547eV) + 0.4602743E+00 ( 12.525eV) + 0.4268383E+00 ( 11.615eV) + 0.4232036E+00 ( 11.516eV) + 0.4165310E+00 ( 11.334eV) + 0.4023184E+00 ( 10.948eV) + 0.3846300E+00 ( 10.466eV) + 0.3579423E+00 ( 9.740eV) + 0.3533932E+00 ( 9.616eV) + 0.3398645E+00 ( 9.248eV) + 0.3264813E+00 ( 8.884eV) + 0.3194053E+00 ( 8.692eV) + 0.3191934E+00 ( 8.686eV) + 0.3126427E+00 ( 8.508eV) + 0.2980152E+00 ( 8.109eV) + 0.2713771E+00 ( 7.385eV) + 0.2333445E+00 ( 6.350eV) + 0.2108162E+00 ( 5.737eV) + 0.2006643E+00 ( 5.460eV) + 0.1848854E+00 ( 5.031eV) + 0.1799997E+00 ( 4.898eV) + 0.1621424E+00 ( 4.412eV) + 0.1493527E+00 ( 4.064eV) + -0.6415298E-01 ( -1.746eV) + -0.9438282E-01 ( -2.568eV) + -0.1152861E+00 ( -3.137eV) + -0.1254418E+00 ( -3.413eV) + -0.1389734E+00 ( -3.782eV) + -0.1428600E+00 ( -3.887eV) + -0.1769467E+00 ( -4.815eV) + -0.2299277E+00 ( -6.257eV) + -0.2520478E+00 ( -6.859eV) + -0.2880364E+00 ( -7.838eV) + -0.3170302E+00 ( -8.627eV) + -0.4012425E+00 ( -10.918eV) - Total PSPW energy : -0.2085199495E+03 + Total PSPW energy : -0.2085191716E+03 === Spin Contamination === @@ -47839,43 +46886,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308687E+01 - main loop : 0.127182E+02 - epilogue : 0.360129E-01 - total : 0.158411E+02 - cputime/step: 0.149626E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.306101E+01 + main loop : 0.152251E+02 + epilogue : 0.380032E-01 + total : 0.183241E+02 + cputime/step: 0.160264E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.103487E+00 0.121749E-02 - dot products : 0.233255E+01 0.274417E-01 - geodesic : 0.237626E+01 0.279560E-01 - ffm_dgemm : 0.464866E+00 0.546901E-02 - fmf_dgemm : 0.189295E+01 0.222700E-01 - m_diagonalize : 0.447447E-01 0.526409E-03 + FFTs : 0.118334E+00 0.124562E-02 + dot products : 0.295851E+01 0.311422E-01 + geodesic : 0.272798E+01 0.287156E-01 + ffm_dgemm : 0.485436E+00 0.510986E-02 + fmf_dgemm : 0.217044E+01 0.228468E-01 + m_diagonalize : 0.476313E-01 0.501382E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300812E+00 0.353896E-02 - local pseudopotentials : 0.558853E-03 0.657474E-05 - non-local pseudopotentials : 0.300486E+01 0.353513E-01 - hartree potentials : 0.116065E-01 0.136547E-03 - ion-ion interaction : 0.118159E+01 0.139011E-01 - structure factors : 0.920668E-01 0.108314E-02 - phase factors : 0.610352E-04 0.718061E-06 - masking and packing : 0.441973E+00 0.519969E-02 - queue fft : 0.401218E+01 0.472021E-01 - queue fft (serial) : 0.216179E+01 0.254328E-01 - queue fft (message passing): 0.153775E+01 0.180912E-01 + exchange correlation : 0.334376E+00 0.351975E-02 + local pseudopotentials : 0.591040E-03 0.622147E-05 + non-local pseudopotentials : 0.400463E+01 0.421540E-01 + hartree potentials : 0.146689E-01 0.154410E-03 + ion-ion interaction : 0.147875E+01 0.155658E-01 + structure factors : 0.117566E+00 0.123753E-02 + phase factors : 0.789165E-04 0.830701E-06 + masking and packing : 0.419689E+00 0.441778E-02 + queue fft : 0.442569E+01 0.465862E-01 + queue fft (serial) : 0.238599E+01 0.251157E-01 + queue fft (message passing): 0.165737E+01 0.174460E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:29:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:37 2011 <<< Line search: - step= 1.00 grad=-2.5D-03 hess= 5.8D-03 energy= -208.519949 mode=bracket - new step= 0.22 predicted energy= -208.523473 + step= 0.90 grad=-2.3D-03 hess= 7.1D-03 energy= -208.519172 mode=bracket + new step= 0.16 predicted energy= -208.523036 **************************************************** * * * NWPW PSPW Calculation * @@ -47891,7 +46938,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -47976,296 +47023,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.715 0.100 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.307 0.615 9.637 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.716 b= 10.975 c= 9.745 - alpha= 86.384 beta= 97.650 gamma= 89.149 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64050285 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085212801E+03 -0.13522E-04 0.28330E-02 - 20 -0.2085213050E+03 -0.21810E-06 0.81631E-06 - 30 -0.2085213056E+03 -0.10298E-07 0.17075E-07 - 40 -0.2085213056E+03 -0.89646E-09 0.49382E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085213056E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399662451E+02 ( 0.49993E+00/electron) - hartree energy : 0.4608159937E+02 ( 0.96003E+00/electron) - exc-corr energy : -0.5250063275E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018176561E+03 ( -0.96104E+01/ion) - - kinetic (planewave) : 0.1474620928E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444567413E+03 ( -0.30095E+01/electron) - V_nl (planewave) : -0.3289967506E+01 ( -0.68541E-01/electron) - V_Coul (planewave) : 0.9216319873E+02 ( 0.19201E+01/electron) - V_xc. (planewave) : -0.6788195814E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372691987E+00 - - orbital energies: - 0.7067408E+00 ( 19.232eV) - 0.6110204E+00 ( 16.627eV) - 0.5770128E+00 ( 15.701eV) - 0.5621804E+00 ( 15.298eV) - 0.5561001E+00 ( 15.132eV) - 0.5489302E+00 ( 14.937eV) - 0.5392679E+00 ( 14.674eV) - 0.5383987E+00 ( 14.651eV) - 0.5239521E+00 ( 14.258eV) - 0.5127749E+00 ( 13.953eV) - 0.5046304E+00 ( 13.732eV) - 0.4976551E+00 ( 13.542eV) - 0.4736419E+00 ( 12.889eV) - 0.4608015E+00 ( 12.539eV) - 0.4603439E+00 ( 12.527eV) - 0.4265054E+00 ( 11.606eV) - 0.4230217E+00 ( 11.511eV) - 0.4165318E+00 ( 11.334eV) - 0.4026601E+00 ( 10.957eV) - 0.3842781E+00 ( 10.457eV) - 0.3577923E+00 ( 9.736eV) - 0.3539190E+00 ( 9.631eV) - 0.3396675E+00 ( 9.243eV) - 0.3265200E+00 ( 8.885eV) - 0.3194936E+00 ( 8.694eV) - 0.3193275E+00 ( 8.689eV) - 0.3126126E+00 ( 8.507eV) - 0.2980933E+00 ( 8.112eV) - 0.2713012E+00 ( 7.383eV) - 0.2333459E+00 ( 6.350eV) - 0.2104780E+00 ( 5.727eV) - 0.2004526E+00 ( 5.455eV) - 0.1849140E+00 ( 5.032eV) - 0.1797751E+00 ( 4.892eV) - 0.1619057E+00 ( 4.406eV) - 0.1488711E+00 ( 4.051eV) - -0.6413300E-01 ( -1.745eV) - -0.9428790E-01 ( -2.566eV) - -0.1153510E+00 ( -3.139eV) - -0.1251062E+00 ( -3.404eV) - -0.1390803E+00 ( -3.785eV) - -0.1425246E+00 ( -3.878eV) - -0.1768361E+00 ( -4.812eV) - -0.2298560E+00 ( -6.255eV) - -0.2521392E+00 ( -6.861eV) - -0.2883572E+00 ( -7.847eV) - -0.3174240E+00 ( -8.638eV) - -0.4015098E+00 ( -10.926eV) - - Total PSPW energy : -0.2085213056E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307907E+01 - main loop : 0.128396E+02 - epilogue : 0.387990E-01 - total : 0.159574E+02 - cputime/step: 0.149297E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103086E+00 0.119868E-02 - dot products : 0.247420E+01 0.287698E-01 - geodesic : 0.242511E+01 0.281989E-01 - ffm_dgemm : 0.442308E+00 0.514312E-02 - fmf_dgemm : 0.179245E+01 0.208425E-01 - m_diagonalize : 0.434353E-01 0.505062E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.303947E+00 0.353427E-02 - local pseudopotentials : 0.566006E-03 0.658146E-05 - non-local pseudopotentials : 0.312340E+01 0.363186E-01 - hartree potentials : 0.121944E-01 0.141795E-03 - ion-ion interaction : 0.118234E+01 0.137482E-01 - structure factors : 0.957508E-01 0.111338E-02 - phase factors : 0.600815E-04 0.698622E-06 - masking and packing : 0.401107E+00 0.466404E-02 - queue fft : 0.394719E+01 0.458976E-01 - queue fft (serial) : 0.217048E+01 0.252382E-01 - queue fft (message passing): 0.146008E+01 0.169777E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:30:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > + lattice: a1=< 6.713 0.100 0.000 > a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > + a3=< -1.307 0.614 9.637 > reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > + b2=< -0.008 0.572 -0.038 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.404 beta= 97.638 gamma= 89.154 + lattice: a= 6.714 b= 10.976 c= 9.745 + alpha= 86.388 beta= 97.653 gamma= 89.150 omega= 710.2 density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64036192 + madelung= 1.64032872 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -48280,84 +47051,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085209278E+03 -0.53485E-06 0.12533E-03 - 20 -0.2085209288E+03 -0.92812E-08 0.30909E-07 - 30 -0.2085209288E+03 -0.91647E-09 0.74216E-09 + 10 -0.2085208386E+03 -0.21406E-04 0.38631E-02 + 20 -0.2085208770E+03 -0.34456E-06 0.15119E-05 + 30 -0.2085208779E+03 -0.13707E-07 0.39806E-07 + 40 -0.2085208779E+03 -0.88917E-09 0.80799E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:54 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085209288E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399400085E+02 ( 0.49988E+00/electron) - hartree energy : 0.4609431239E+02 ( 0.96030E+00/electron) - exc-corr energy : -0.5250059281E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018019897E+03 ( -0.96096E+01/ion) + total energy : -0.2085208779E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2400171778E+02 ( 0.50004E+00/electron) + hartree energy : 0.4611559391E+02 ( 0.96074E+00/electron) + exc-corr energy : -0.5249985897E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017882161E+03 ( -0.96090E+01/ion) - kinetic (planewave) : 0.1474619773E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444840348E+03 ( -0.30101E+01/electron) - V_nl (planewave) : -0.3290601170E+01 ( -0.68554E-01/electron) - V_Coul (planewave) : 0.9218862478E+02 ( 0.19206E+01/electron) - V_xc. (planewave) : -0.6788196523E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372868634E+00 + kinetic (planewave) : 0.1474603235E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1445159040E+03 ( -0.30107E+01/electron) + V_nl (planewave) : -0.3292816198E+01 ( -0.68600E-01/electron) + V_Coul (planewave) : 0.9223118782E+02 ( 0.19215E+01/electron) + V_xc. (planewave) : -0.6788107334E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372327063E+00 orbital energies: - 0.7067466E+00 ( 19.232eV) - 0.6109727E+00 ( 16.626eV) - 0.5770463E+00 ( 15.702eV) - 0.5622328E+00 ( 15.299eV) - 0.5562608E+00 ( 15.137eV) - 0.5489799E+00 ( 14.939eV) - 0.5394117E+00 ( 14.678eV) - 0.5383378E+00 ( 14.649eV) - 0.5238275E+00 ( 14.254eV) - 0.5127188E+00 ( 13.952eV) - 0.5046619E+00 ( 13.733eV) - 0.4979501E+00 ( 13.550eV) - 0.4737344E+00 ( 12.891eV) - 0.4605608E+00 ( 12.533eV) - 0.4603275E+00 ( 12.526eV) - 0.4263222E+00 ( 11.601eV) - 0.4229812E+00 ( 11.510eV) - 0.4165446E+00 ( 11.335eV) - 0.4028934E+00 ( 10.963eV) - 0.3840771E+00 ( 10.451eV) - 0.3577381E+00 ( 9.735eV) - 0.3540712E+00 ( 9.635eV) - 0.3396189E+00 ( 9.242eV) - 0.3265440E+00 ( 8.886eV) - 0.3194274E+00 ( 8.692eV) - 0.3193523E+00 ( 8.690eV) - 0.3125043E+00 ( 8.504eV) - 0.2981129E+00 ( 8.112eV) - 0.2713152E+00 ( 7.383eV) - 0.2332923E+00 ( 6.348eV) - 0.2103179E+00 ( 5.723eV) - 0.2002990E+00 ( 5.450eV) - 0.1849570E+00 ( 5.033eV) - 0.1796178E+00 ( 4.888eV) - 0.1616483E+00 ( 4.399eV) - 0.1486788E+00 ( 4.046eV) - -0.6435083E-01 ( -1.751eV) - -0.9424001E-01 ( -2.564eV) - -0.1154035E+00 ( -3.140eV) - -0.1247622E+00 ( -3.395eV) - -0.1391439E+00 ( -3.786eV) - -0.1424966E+00 ( -3.878eV) - -0.1768365E+00 ( -4.812eV) - -0.2298368E+00 ( -6.254eV) - -0.2521687E+00 ( -6.862eV) - -0.2886652E+00 ( -7.855eV) - -0.3175118E+00 ( -8.640eV) - -0.4016671E+00 ( -10.930eV) + 0.7063144E+00 ( 19.220eV) + 0.6109817E+00 ( 16.626eV) + 0.5772038E+00 ( 15.707eV) + 0.5626806E+00 ( 15.311eV) + 0.5566243E+00 ( 15.147eV) + 0.5489470E+00 ( 14.938eV) + 0.5397412E+00 ( 14.687eV) + 0.5387128E+00 ( 14.659eV) + 0.5240538E+00 ( 14.260eV) + 0.5128348E+00 ( 13.955eV) + 0.5047419E+00 ( 13.735eV) + 0.4983480E+00 ( 13.561eV) + 0.4738757E+00 ( 12.895eV) + 0.4605467E+00 ( 12.532eV) + 0.4603654E+00 ( 12.527eV) + 0.4260806E+00 ( 11.594eV) + 0.4229453E+00 ( 11.509eV) + 0.4166941E+00 ( 11.339eV) + 0.4033062E+00 ( 10.975eV) + 0.3837686E+00 ( 10.443eV) + 0.3576988E+00 ( 9.734eV) + 0.3542872E+00 ( 9.641eV) + 0.3395817E+00 ( 9.241eV) + 0.3266933E+00 ( 8.890eV) + 0.3195257E+00 ( 8.695eV) + 0.3194684E+00 ( 8.693eV) + 0.3126623E+00 ( 8.508eV) + 0.2983697E+00 ( 8.119eV) + 0.2714099E+00 ( 7.385eV) + 0.2334206E+00 ( 6.352eV) + 0.2100985E+00 ( 5.717eV) + 0.2003014E+00 ( 5.451eV) + 0.1850954E+00 ( 5.037eV) + 0.1795583E+00 ( 4.886eV) + 0.1615153E+00 ( 4.395eV) + 0.1484963E+00 ( 4.041eV) + -0.6415492E-01 ( -1.746eV) + -0.9409913E-01 ( -2.561eV) + -0.1153518E+00 ( -3.139eV) + -0.1245301E+00 ( -3.389eV) + -0.1390596E+00 ( -3.784eV) + -0.1423123E+00 ( -3.873eV) + -0.1767705E+00 ( -4.810eV) + -0.2296570E+00 ( -6.249eV) + -0.2520075E+00 ( -6.858eV) + -0.2888554E+00 ( -7.860eV) + -0.3175220E+00 ( -8.640eV) + -0.4017703E+00 ( -10.933eV) - Total PSPW energy : -0.2085209288E+03 + Total PSPW energy : -0.2085208779E+03 === Spin Contamination === @@ -48393,40 +47165,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308817E+01 - main loop : 0.971804E+01 - epilogue : 0.355489E-01 - total : 0.128418E+02 - cputime/step: 0.147243E+00 ( 66 evalulations, 28 linesearches) + prologue : 0.304699E+01 + main loop : 0.135492E+02 + epilogue : 0.368459E-01 + total : 0.166330E+02 + cputime/step: 0.153968E+00 ( 88 evalulations, 38 linesearches) Time spent doing total step - FFTs : 0.838268E-01 0.127010E-02 - dot products : 0.176239E+01 0.267029E-01 - geodesic : 0.187020E+01 0.283364E-01 - ffm_dgemm : 0.356359E+00 0.539937E-02 - fmf_dgemm : 0.140974E+01 0.213596E-01 - m_diagonalize : 0.343406E-01 0.520312E-03 + FFTs : 0.109593E+00 0.124537E-02 + dot products : 0.264966E+01 0.301098E-01 + geodesic : 0.262644E+01 0.298459E-01 + ffm_dgemm : 0.450912E+00 0.512400E-02 + fmf_dgemm : 0.191856E+01 0.218018E-01 + m_diagonalize : 0.444603E-01 0.505231E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.234083E+00 0.354671E-02 - local pseudopotentials : 0.639915E-03 0.969569E-05 - non-local pseudopotentials : 0.212472E+01 0.321927E-01 - hartree potentials : 0.844193E-02 0.127908E-03 - ion-ion interaction : 0.887560E+00 0.134479E-01 - structure factors : 0.673685E-01 0.102073E-02 - phase factors : 0.529289E-04 0.801953E-06 - masking and packing : 0.362986E+00 0.549978E-02 - queue fft : 0.319248E+01 0.483710E-01 - queue fft (serial) : 0.171020E+01 0.259121E-01 - queue fft (message passing): 0.124208E+01 0.188194E-01 + exchange correlation : 0.310364E+00 0.352686E-02 + local pseudopotentials : 0.564098E-03 0.641021E-05 + non-local pseudopotentials : 0.335306E+01 0.381030E-01 + hartree potentials : 0.132890E-01 0.151011E-03 + ion-ion interaction : 0.118446E+01 0.134598E-01 + structure factors : 0.991113E-01 0.112626E-02 + phase factors : 0.672340E-04 0.764023E-06 + masking and packing : 0.398136E+00 0.452428E-02 + queue fft : 0.406578E+01 0.462021E-01 + queue fft (serial) : 0.222757E+01 0.253133E-01 + queue fft (message passing): 0.150134E+01 0.170606E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:54 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -48442,7 +47214,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:54 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -48529,18 +47301,18 @@ Time spent doing total step cell_name: cell_default lattice: a1=< 6.713 0.099 0.000 > a2=< 0.000 10.977 0.000 > - a3=< -1.303 0.609 9.638 > + a3=< -1.305 0.612 9.637 > reciprocal: b1=< 0.936 0.000 0.127 > b2=< -0.008 0.572 -0.037 > b3=< 0.000 0.000 0.652 > lattice: a= 6.714 b= 10.977 c= 9.745 - alpha= 86.417 beta= 97.629 gamma= 89.158 + alpha= 86.401 beta= 97.644 gamma= 89.154 omega= 710.2 - density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64026796 + madelung= 1.64023695 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -48555,84 +47327,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085230539E+03 -0.33455E-06 0.57224E-04 - 20 -0.2085230546E+03 -0.61248E-08 0.22246E-07 - 30 -0.2085230546E+03 -0.75917E-09 0.44070E-09 + 10 -0.2085206306E+03 -0.53583E-06 0.10735E-03 + 20 -0.2085206315E+03 -0.90894E-08 0.36371E-07 + 30 -0.2085206315E+03 -0.81347E-09 0.80161E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:07 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085230546E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399175429E+02 ( 0.49983E+00/electron) - hartree energy : 0.4610490751E+02 ( 0.96052E+00/electron) - exc-corr energy : -0.5250106753E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017914664E+03 ( -0.96091E+01/ion) + total energy : -0.2085206315E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2400196557E+02 ( 0.50004E+00/electron) + hartree energy : 0.4612729520E+02 ( 0.96099E+00/electron) + exc-corr energy : -0.5249939872E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017764258E+03 ( -0.96084E+01/ion) - kinetic (planewave) : 0.1474691480E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1445088537E+03 ( -0.30106E+01/electron) - V_nl (planewave) : -0.3295722426E+01 ( -0.68661E-01/electron) - V_Coul (planewave) : 0.9220981501E+02 ( 0.19210E+01/electron) - V_xc. (planewave) : -0.6788263255E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373100095E+00 + kinetic (planewave) : 0.1474585366E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1445376060E+03 ( -0.30112E+01/electron) + V_nl (planewave) : -0.3293032822E+01 ( -0.68605E-01/electron) + V_Coul (planewave) : 0.9225459039E+02 ( 0.19220E+01/electron) + V_xc. (planewave) : -0.6788052262E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372290535E+00 orbital energies: - 0.7067627E+00 ( 19.232eV) - 0.6109619E+00 ( 16.625eV) - 0.5770641E+00 ( 15.703eV) - 0.5623138E+00 ( 15.301eV) - 0.5564241E+00 ( 15.141eV) - 0.5489757E+00 ( 14.939eV) - 0.5395181E+00 ( 14.681eV) - 0.5381888E+00 ( 14.645eV) - 0.5237836E+00 ( 14.253eV) - 0.5126622E+00 ( 13.950eV) - 0.5047004E+00 ( 13.734eV) - 0.4981527E+00 ( 13.556eV) - 0.4738346E+00 ( 12.894eV) - 0.4603786E+00 ( 12.528eV) - 0.4603233E+00 ( 12.526eV) - 0.4261506E+00 ( 11.596eV) - 0.4229360E+00 ( 11.509eV) - 0.4165547E+00 ( 11.335eV) - 0.4030610E+00 ( 10.968eV) - 0.3839511E+00 ( 10.448eV) - 0.3574865E+00 ( 9.728eV) - 0.3541425E+00 ( 9.637eV) - 0.3395692E+00 ( 9.240eV) - 0.3265498E+00 ( 8.886eV) - 0.3193915E+00 ( 8.691eV) - 0.3193848E+00 ( 8.691eV) - 0.3124164E+00 ( 8.501eV) - 0.2981258E+00 ( 8.112eV) - 0.2713039E+00 ( 7.383eV) - 0.2331872E+00 ( 6.345eV) - 0.2101872E+00 ( 5.720eV) - 0.2001652E+00 ( 5.447eV) - 0.1849730E+00 ( 5.033eV) - 0.1794999E+00 ( 4.884eV) - 0.1614632E+00 ( 4.394eV) - 0.1485043E+00 ( 4.041eV) - -0.6448253E-01 ( -1.755eV) - -0.9416227E-01 ( -2.562eV) - -0.1154097E+00 ( -3.140eV) - -0.1245360E+00 ( -3.389eV) - -0.1391560E+00 ( -3.787eV) - -0.1424522E+00 ( -3.876eV) - -0.1768014E+00 ( -4.811eV) - -0.2297968E+00 ( -6.253eV) - -0.2521936E+00 ( -6.863eV) - -0.2888454E+00 ( -7.860eV) - -0.3175720E+00 ( -8.642eV) - -0.4017633E+00 ( -10.933eV) + 0.7061554E+00 ( 19.216eV) + 0.6109506E+00 ( 16.625eV) + 0.5772488E+00 ( 15.708eV) + 0.5628271E+00 ( 15.315eV) + 0.5567551E+00 ( 15.150eV) + 0.5488644E+00 ( 14.935eV) + 0.5398901E+00 ( 14.691eV) + 0.5387716E+00 ( 14.661eV) + 0.5240453E+00 ( 14.260eV) + 0.5128215E+00 ( 13.955eV) + 0.5047816E+00 ( 13.736eV) + 0.4985752E+00 ( 13.567eV) + 0.4739067E+00 ( 12.896eV) + 0.4604551E+00 ( 12.530eV) + 0.4603812E+00 ( 12.528eV) + 0.4259573E+00 ( 11.591eV) + 0.4229021E+00 ( 11.508eV) + 0.4167223E+00 ( 11.340eV) + 0.4034806E+00 ( 10.979eV) + 0.3836235E+00 ( 10.439eV) + 0.3576587E+00 ( 9.732eV) + 0.3544368E+00 ( 9.645eV) + 0.3395369E+00 ( 9.239eV) + 0.3267207E+00 ( 8.891eV) + 0.3195754E+00 ( 8.696eV) + 0.3194817E+00 ( 8.694eV) + 0.3126622E+00 ( 8.508eV) + 0.2984245E+00 ( 8.121eV) + 0.2714190E+00 ( 7.386eV) + 0.2334377E+00 ( 6.352eV) + 0.2099837E+00 ( 5.714eV) + 0.2002426E+00 ( 5.449eV) + 0.1851276E+00 ( 5.038eV) + 0.1794890E+00 ( 4.884eV) + 0.1614083E+00 ( 4.392eV) + 0.1483635E+00 ( 4.037eV) + -0.6415445E-01 ( -1.746eV) + -0.9406229E-01 ( -2.560eV) + -0.1153661E+00 ( -3.139eV) + -0.1243917E+00 ( -3.385eV) + -0.1390743E+00 ( -3.784eV) + -0.1422272E+00 ( -3.870eV) + -0.1767445E+00 ( -4.810eV) + -0.2296139E+00 ( -6.248eV) + -0.2520084E+00 ( -6.858eV) + -0.2889966E+00 ( -7.864eV) + -0.3176014E+00 ( -8.642eV) + -0.4018603E+00 ( -10.935eV) - Total PSPW energy : -0.2085230546E+03 + Total PSPW energy : -0.2085206315E+03 === Spin Contamination === @@ -48668,40 +47440,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307309E+01 - main loop : 0.930360E+01 - epilogue : 0.352120E-01 - total : 0.124119E+02 - cputime/step: 0.147676E+00 ( 63 evalulations, 27 linesearches) + prologue : 0.304810E+01 + main loop : 0.965854E+01 + epilogue : 0.382700E-01 + total : 0.127449E+02 + cputime/step: 0.153310E+00 ( 63 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.759130E-01 0.120497E-02 - dot products : 0.178571E+01 0.283447E-01 - geodesic : 0.169048E+01 0.268330E-01 - ffm_dgemm : 0.326439E+00 0.518157E-02 - fmf_dgemm : 0.127392E+01 0.202210E-01 - m_diagonalize : 0.318344E-01 0.505307E-03 + FFTs : 0.782535E-01 0.124212E-02 + dot products : 0.185342E+01 0.294193E-01 + geodesic : 0.185431E+01 0.294335E-01 + ffm_dgemm : 0.318782E+00 0.506004E-02 + fmf_dgemm : 0.136038E+01 0.215934E-01 + m_diagonalize : 0.317423E-01 0.503847E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.222487E+00 0.353154E-02 - local pseudopotentials : 0.582933E-03 0.925291E-05 - non-local pseudopotentials : 0.222982E+01 0.353939E-01 - hartree potentials : 0.883126E-02 0.140179E-03 - ion-ion interaction : 0.886318E+00 0.140685E-01 - structure factors : 0.715854E-01 0.113628E-02 - phase factors : 0.579357E-04 0.919615E-06 - masking and packing : 0.306601E+00 0.486669E-02 - queue fft : 0.288926E+01 0.458612E-01 - queue fft (serial) : 0.159431E+01 0.253065E-01 - queue fft (message passing): 0.106772E+01 0.169480E-01 + exchange correlation : 0.222180E+00 0.352666E-02 + local pseudopotentials : 0.563860E-03 0.895016E-05 + non-local pseudopotentials : 0.236331E+01 0.375129E-01 + hartree potentials : 0.956154E-02 0.151770E-03 + ion-ion interaction : 0.887014E+00 0.140796E-01 + structure factors : 0.728126E-01 0.115575E-02 + phase factors : 0.648499E-04 0.102936E-05 + masking and packing : 0.278909E+00 0.442713E-02 + queue fft : 0.285843E+01 0.453719E-01 + queue fft (serial) : 0.157839E+01 0.250538E-01 + queue fft (message passing): 0.104043E+01 0.165148E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:29 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:48:07 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -48717,7 +47489,282 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:29 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.712 0.099 0.000 > + a2=< 0.000 10.978 0.000 > + a3=< -1.304 0.610 9.638 > + reciprocal: b1=< 0.936 0.000 0.127 > + b2=< -0.008 0.572 -0.037 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.713 b= 10.978 c= 9.745 + alpha= 86.410 beta= 97.638 gamma= 89.157 + omega= 710.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64017576 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:48:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085227481E+03 -0.32379E-06 0.48683E-04 + 20 -0.2085227487E+03 -0.55844E-08 0.24298E-07 + 30 -0.2085227487E+03 -0.87695E-09 0.48555E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:48:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085227487E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2400168337E+02 ( 0.50004E+00/electron) + hartree energy : 0.4613712182E+02 ( 0.96119E+00/electron) + exc-corr energy : -0.5249956892E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017685278E+03 ( -0.96080E+01/ion) + + kinetic (planewave) : 0.1474643653E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1445583596E+03 ( -0.30116E+01/electron) + V_nl (planewave) : -0.3297779561E+01 ( -0.68704E-01/electron) + V_Coul (planewave) : 0.9227424364E+02 ( 0.19224E+01/electron) + V_xc. (planewave) : -0.6788078643E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372374009E+00 + + orbital energies: + 0.7060605E+00 ( 19.213eV) + 0.6109512E+00 ( 16.625eV) + 0.5772774E+00 ( 15.709eV) + 0.5629657E+00 ( 15.319eV) + 0.5568952E+00 ( 15.154eV) + 0.5487767E+00 ( 14.933eV) + 0.5399971E+00 ( 14.694eV) + 0.5386993E+00 ( 14.659eV) + 0.5240775E+00 ( 14.261eV) + 0.5127945E+00 ( 13.954eV) + 0.5048248E+00 ( 13.737eV) + 0.4987337E+00 ( 13.571eV) + 0.4739607E+00 ( 12.897eV) + 0.4603981E+00 ( 12.528eV) + 0.4603755E+00 ( 12.528eV) + 0.4258258E+00 ( 11.587eV) + 0.4228566E+00 ( 11.507eV) + 0.4167440E+00 ( 11.340eV) + 0.4036105E+00 ( 10.983eV) + 0.3835348E+00 ( 10.437eV) + 0.3574265E+00 ( 9.726eV) + 0.3545085E+00 ( 9.647eV) + 0.3394921E+00 ( 9.238eV) + 0.3267293E+00 ( 8.891eV) + 0.3196295E+00 ( 8.698eV) + 0.3194934E+00 ( 8.694eV) + 0.3126472E+00 ( 8.508eV) + 0.2984628E+00 ( 8.122eV) + 0.2714071E+00 ( 7.385eV) + 0.2333821E+00 ( 6.351eV) + 0.2098826E+00 ( 5.711eV) + 0.2001720E+00 ( 5.447eV) + 0.1851403E+00 ( 5.038eV) + 0.1794322E+00 ( 4.883eV) + 0.1613266E+00 ( 4.390eV) + 0.1482303E+00 ( 4.034eV) + -0.6414159E-01 ( -1.745eV) + -0.9399520E-01 ( -2.558eV) + -0.1153464E+00 ( -3.139eV) + -0.1243020E+00 ( -3.382eV) + -0.1390552E+00 ( -3.784eV) + -0.1421448E+00 ( -3.868eV) + -0.1766923E+00 ( -4.808eV) + -0.2295594E+00 ( -6.247eV) + -0.2520129E+00 ( -6.858eV) + -0.2890654E+00 ( -7.866eV) + -0.3176542E+00 ( -8.644eV) + -0.4019110E+00 ( -10.937eV) + + Total PSPW energy : -0.2085227487E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304656E+01 + main loop : 0.957391E+01 + epilogue : 0.374990E-01 + total : 0.126580E+02 + cputime/step: 0.156949E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.765028E-01 0.125414E-02 + dot products : 0.193428E+01 0.317096E-01 + geodesic : 0.159647E+01 0.261716E-01 + ffm_dgemm : 0.314164E+00 0.515023E-02 + fmf_dgemm : 0.128939E+01 0.211375E-01 + m_diagonalize : 0.310035E-01 0.508254E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215040E+00 0.352525E-02 + local pseudopotentials : 0.592947E-03 0.972044E-05 + non-local pseudopotentials : 0.253089E+01 0.414900E-01 + hartree potentials : 0.948548E-02 0.155500E-03 + ion-ion interaction : 0.887473E+00 0.145487E-01 + structure factors : 0.750129E-01 0.122972E-02 + phase factors : 0.650883E-04 0.106702E-05 + masking and packing : 0.275998E+00 0.452456E-02 + queue fft : 0.282432E+01 0.463004E-01 + queue fft (serial) : 0.152416E+01 0.249863E-01 + queue fft (message passing): 0.105555E+01 0.173041E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:48:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:48:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -48747,7 +47794,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995965421279 48.00000000000001 4.0345787212459072E-005 + 47.99995965492875 48.00000000000000 4.0345071248282238E-005 number of processors used: 1 processor grid : 1 x 1 @@ -48804,20 +47851,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > + lattice: a1=< 6.713 0.099 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.305 0.612 9.637 > reciprocal: b1=< 0.936 0.000 0.127 > b2=< -0.008 0.572 -0.037 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.404 beta= 97.638 gamma= 89.154 + lattice: a= 6.714 b= 10.977 c= 9.745 + alpha= 86.401 beta= 97.644 gamma= 89.154 omega= 710.2 density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64036192 + madelung= 1.64023695 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -48832,84 +47879,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085209316E+03 -0.26474E-06 0.55311E-04 - 20 -0.2085209321E+03 -0.45939E-08 0.18056E-07 - 30 -0.2085209321E+03 -0.69421E-09 0.26280E-09 + 10 -0.2085206346E+03 -0.25352E-06 0.46632E-04 + 20 -0.2085206351E+03 -0.41145E-08 0.19527E-07 + 30 -0.2085206351E+03 -0.90090E-09 0.29420E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:41 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:32 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085209321E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399398627E+02 ( 0.49987E+00/electron) - hartree energy : 0.4609380312E+02 ( 0.96029E+00/electron) - exc-corr energy : -0.5250057259E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018024785E+03 ( -0.96096E+01/ion) + total energy : -0.2085206351E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2400195920E+02 ( 0.50004E+00/electron) + hartree energy : 0.4612667659E+02 ( 0.96097E+00/electron) + exc-corr energy : -0.5249936821E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017770298E+03 ( -0.96084E+01/ion) - kinetic (planewave) : 0.1474619256E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444829603E+03 ( -0.30101E+01/electron) - V_nl (planewave) : -0.3290649387E+01 ( -0.68555E-01/electron) - V_Coul (planewave) : 0.9218760624E+02 ( 0.19206E+01/electron) - V_xc. (planewave) : -0.6788193584E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372869052E+00 + kinetic (planewave) : 0.1474584454E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1445362739E+03 ( -0.30112E+01/electron) + V_nl (planewave) : -0.3293085192E+01 ( -0.68606E-01/electron) + V_Coul (planewave) : 0.9225335317E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6788048028E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372289961E+00 orbital energies: - 0.7067521E+00 ( 19.232eV) - 0.6109681E+00 ( 16.625eV) - 0.5770426E+00 ( 15.702eV) - 0.5622262E+00 ( 15.299eV) - 0.5562620E+00 ( 15.137eV) - 0.5489756E+00 ( 14.939eV) - 0.5394151E+00 ( 14.678eV) - 0.5383414E+00 ( 14.649eV) - 0.5238305E+00 ( 14.254eV) - 0.5127124E+00 ( 13.952eV) - 0.5046619E+00 ( 13.733eV) - 0.4979467E+00 ( 13.550eV) - 0.4737282E+00 ( 12.891eV) - 0.4605642E+00 ( 12.533eV) - 0.4603271E+00 ( 12.526eV) - 0.4263189E+00 ( 11.601eV) - 0.4229840E+00 ( 11.510eV) - 0.4165439E+00 ( 11.335eV) - 0.4028899E+00 ( 10.963eV) - 0.3840789E+00 ( 10.451eV) - 0.3577419E+00 ( 9.735eV) - 0.3540771E+00 ( 9.635eV) - 0.3396171E+00 ( 9.242eV) - 0.3265425E+00 ( 8.886eV) - 0.3194259E+00 ( 8.692eV) - 0.3193567E+00 ( 8.690eV) - 0.3125022E+00 ( 8.504eV) - 0.2981165E+00 ( 8.112eV) - 0.2713178E+00 ( 7.383eV) - 0.2332902E+00 ( 6.348eV) - 0.2103180E+00 ( 5.723eV) - 0.2002954E+00 ( 5.450eV) - 0.1849556E+00 ( 5.033eV) - 0.1796144E+00 ( 4.888eV) - 0.1616519E+00 ( 4.399eV) - 0.1486797E+00 ( 4.046eV) - -0.6434915E-01 ( -1.751eV) - -0.9423990E-01 ( -2.564eV) - -0.1154038E+00 ( -3.140eV) - -0.1247634E+00 ( -3.395eV) - -0.1391435E+00 ( -3.786eV) - -0.1425027E+00 ( -3.878eV) - -0.1768335E+00 ( -4.812eV) - -0.2298341E+00 ( -6.254eV) - -0.2521776E+00 ( -6.862eV) - -0.2886550E+00 ( -7.855eV) - -0.3175095E+00 ( -8.640eV) - -0.4016671E+00 ( -10.930eV) + 0.7061610E+00 ( 19.216eV) + 0.6109445E+00 ( 16.625eV) + 0.5772447E+00 ( 15.708eV) + 0.5628191E+00 ( 15.315eV) + 0.5567562E+00 ( 15.150eV) + 0.5488597E+00 ( 14.935eV) + 0.5398935E+00 ( 14.691eV) + 0.5387759E+00 ( 14.661eV) + 0.5240499E+00 ( 14.260eV) + 0.5128162E+00 ( 13.955eV) + 0.5047822E+00 ( 13.736eV) + 0.4985719E+00 ( 13.567eV) + 0.4739030E+00 ( 12.896eV) + 0.4604597E+00 ( 12.530eV) + 0.4603793E+00 ( 12.528eV) + 0.4259535E+00 ( 11.591eV) + 0.4229031E+00 ( 11.508eV) + 0.4167219E+00 ( 11.340eV) + 0.4034774E+00 ( 10.979eV) + 0.3836279E+00 ( 10.439eV) + 0.3576616E+00 ( 9.733eV) + 0.3544427E+00 ( 9.645eV) + 0.3395351E+00 ( 9.239eV) + 0.3267209E+00 ( 8.891eV) + 0.3195812E+00 ( 8.696eV) + 0.3194798E+00 ( 8.694eV) + 0.3126605E+00 ( 8.508eV) + 0.2984288E+00 ( 8.121eV) + 0.2714194E+00 ( 7.386eV) + 0.2334373E+00 ( 6.352eV) + 0.2099816E+00 ( 5.714eV) + 0.2002376E+00 ( 5.449eV) + 0.1851250E+00 ( 5.038eV) + 0.1794842E+00 ( 4.884eV) + 0.1614120E+00 ( 4.392eV) + 0.1483638E+00 ( 4.037eV) + -0.6415108E-01 ( -1.746eV) + -0.9406003E-01 ( -2.560eV) + -0.1153651E+00 ( -3.139eV) + -0.1243923E+00 ( -3.385eV) + -0.1390730E+00 ( -3.784eV) + -0.1422341E+00 ( -3.870eV) + -0.1767433E+00 ( -4.809eV) + -0.2296109E+00 ( -6.248eV) + -0.2520173E+00 ( -6.858eV) + -0.2889871E+00 ( -7.864eV) + -0.3175978E+00 ( -8.642eV) + -0.4018605E+00 ( -10.935eV) - Total PSPW energy : -0.2085209321E+03 + Total PSPW energy : -0.2085206351E+03 === Spin Contamination === @@ -48945,40 +47992,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308314E+01 - main loop : 0.920267E+01 - epilogue : 0.356259E-01 - total : 0.123214E+02 - cputime/step: 0.146074E+00 ( 63 evalulations, 26 linesearches) + prologue : 0.306331E+01 + main loop : 0.935911E+01 + epilogue : 0.378160E-01 + total : 0.124602E+02 + cputime/step: 0.161364E+00 ( 58 evalulations, 25 linesearches) Time spent doing total step - FFTs : 0.784812E-01 0.124573E-02 - dot products : 0.166447E+01 0.264201E-01 - geodesic : 0.160427E+01 0.254646E-01 - ffm_dgemm : 0.322866E+00 0.512486E-02 - fmf_dgemm : 0.130105E+01 0.206516E-01 - m_diagonalize : 0.316653E-01 0.502624E-03 + FFTs : 0.730748E-01 0.125991E-02 + dot products : 0.184586E+01 0.318252E-01 + geodesic : 0.160284E+01 0.276352E-01 + ffm_dgemm : 0.298265E+00 0.514250E-02 + fmf_dgemm : 0.128805E+01 0.222078E-01 + m_diagonalize : 0.300496E-01 0.518096E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223017E+00 0.353994E-02 - local pseudopotentials : 0.638008E-03 0.101271E-04 - non-local pseudopotentials : 0.216142E+01 0.343083E-01 - hartree potentials : 0.839758E-02 0.133295E-03 - ion-ion interaction : 0.886616E+00 0.140733E-01 - structure factors : 0.687499E-01 0.109127E-02 - phase factors : 0.650883E-04 0.103315E-05 - masking and packing : 0.326396E+00 0.518088E-02 - queue fft : 0.297507E+01 0.472233E-01 - queue fft (serial) : 0.161212E+01 0.255892E-01 - queue fft (message passing): 0.113378E+01 0.179966E-01 + exchange correlation : 0.204617E+00 0.352787E-02 + local pseudopotentials : 0.593901E-03 0.102397E-04 + non-local pseudopotentials : 0.248033E+01 0.427644E-01 + hartree potentials : 0.925899E-02 0.159638E-03 + ion-ion interaction : 0.887291E+00 0.152981E-01 + structure factors : 0.724156E-01 0.124854E-02 + phase factors : 0.650883E-04 0.112221E-05 + masking and packing : 0.266507E+00 0.459495E-02 + queue fft : 0.273532E+01 0.471606E-01 + queue fft (serial) : 0.145413E+01 0.250713E-01 + queue fft (message passing): 0.104178E+01 0.179617E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:41 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:48:32 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -48994,7 +48041,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:41 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:32 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -49054,20 +48101,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > + lattice: a1=< 6.713 0.099 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.305 0.612 9.637 > reciprocal: b1=< 0.936 0.000 0.127 > b2=< -0.008 0.572 -0.037 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.404 beta= 97.638 gamma= 89.154 + lattice: a= 6.714 b= 10.977 c= 9.745 + alpha= 86.401 beta= 97.644 gamma= 89.154 omega= 710.2 density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64036192 + madelung= 1.64023695 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -49082,83 +48129,83 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:41 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085209384E+03 -0.31979E-08 0.91816E-06 - 20 -0.2085209384E+03 -0.83827E-09 0.67981E-10 + 10 -0.2085206419E+03 -0.44798E-08 0.11496E-05 + 20 -0.2085206419E+03 -0.78717E-09 0.13980E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:37 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085209384E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399404617E+02 ( 0.49988E+00/electron) - hartree energy : 0.4609287400E+02 ( 0.96027E+00/electron) - exc-corr energy : -0.5250053013E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018034550E+03 ( -0.96097E+01/ion) + total energy : -0.2085206419E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2400203278E+02 ( 0.50004E+00/electron) + hartree energy : 0.4612552505E+02 ( 0.96095E+00/electron) + exc-corr energy : -0.5249930334E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017782362E+03 ( -0.96085E+01/ion) - kinetic (planewave) : 0.1474616687E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444809856E+03 ( -0.30100E+01/electron) - V_nl (planewave) : -0.3290510418E+01 ( -0.68552E-01/electron) - V_Coul (planewave) : 0.9218574799E+02 ( 0.19205E+01/electron) - V_xc. (planewave) : -0.6788187454E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372862156E+00 + kinetic (planewave) : 0.1474580778E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1445337975E+03 ( -0.30111E+01/electron) + V_nl (planewave) : -0.3292907747E+01 ( -0.68602E-01/electron) + V_Coul (planewave) : 0.9225105009E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6788038992E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372280913E+00 orbital energies: - 0.7067556E+00 ( 19.232eV) - 0.6109601E+00 ( 16.625eV) - 0.5770353E+00 ( 15.702eV) - 0.5622130E+00 ( 15.299eV) - 0.5562642E+00 ( 15.137eV) - 0.5489682E+00 ( 14.938eV) - 0.5394220E+00 ( 14.679eV) - 0.5383494E+00 ( 14.649eV) - 0.5238377E+00 ( 14.254eV) - 0.5127000E+00 ( 13.951eV) - 0.5046634E+00 ( 13.733eV) - 0.4979409E+00 ( 13.550eV) - 0.4737169E+00 ( 12.891eV) - 0.4605726E+00 ( 12.533eV) - 0.4603277E+00 ( 12.526eV) - 0.4263140E+00 ( 11.601eV) - 0.4229906E+00 ( 11.510eV) - 0.4165432E+00 ( 11.335eV) - 0.4028834E+00 ( 10.963eV) - 0.3840835E+00 ( 10.452eV) - 0.3577508E+00 ( 9.735eV) - 0.3540891E+00 ( 9.635eV) - 0.3396144E+00 ( 9.241eV) - 0.3265405E+00 ( 8.886eV) - 0.3194239E+00 ( 8.692eV) - 0.3193664E+00 ( 8.690eV) - 0.3124988E+00 ( 8.504eV) - 0.2981247E+00 ( 8.112eV) - 0.2713237E+00 ( 7.383eV) - 0.2332873E+00 ( 6.348eV) - 0.2103197E+00 ( 5.723eV) - 0.2002904E+00 ( 5.450eV) - 0.1849542E+00 ( 5.033eV) - 0.1796093E+00 ( 4.887eV) - 0.1616614E+00 ( 4.399eV) - 0.1486829E+00 ( 4.046eV) - -0.6434468E-01 ( -1.751eV) - -0.9423919E-01 ( -2.564eV) - -0.1154036E+00 ( -3.140eV) - -0.1247652E+00 ( -3.395eV) - -0.1391412E+00 ( -3.786eV) - -0.1425139E+00 ( -3.878eV) - -0.1768261E+00 ( -4.812eV) - -0.2298274E+00 ( -6.254eV) - -0.2521940E+00 ( -6.863eV) - -0.2886325E+00 ( -7.854eV) - -0.3175033E+00 ( -8.640eV) - -0.4016650E+00 ( -10.930eV) + 0.7061638E+00 ( 19.216eV) + 0.6109326E+00 ( 16.624eV) + 0.5772363E+00 ( 15.708eV) + 0.5628029E+00 ( 15.315eV) + 0.5567578E+00 ( 15.150eV) + 0.5488506E+00 ( 14.935eV) + 0.5399006E+00 ( 14.692eV) + 0.5387856E+00 ( 14.661eV) + 0.5240611E+00 ( 14.261eV) + 0.5128052E+00 ( 13.954eV) + 0.5047852E+00 ( 13.736eV) + 0.4985650E+00 ( 13.567eV) + 0.4738957E+00 ( 12.895eV) + 0.4604704E+00 ( 12.530eV) + 0.4603771E+00 ( 12.528eV) + 0.4259471E+00 ( 11.591eV) + 0.4229057E+00 ( 11.508eV) + 0.4167219E+00 ( 11.340eV) + 0.4034715E+00 ( 10.979eV) + 0.3836386E+00 ( 10.439eV) + 0.3576692E+00 ( 9.733eV) + 0.3544549E+00 ( 9.645eV) + 0.3395324E+00 ( 9.239eV) + 0.3267212E+00 ( 8.891eV) + 0.3195934E+00 ( 8.697eV) + 0.3194776E+00 ( 8.693eV) + 0.3126582E+00 ( 8.508eV) + 0.2984387E+00 ( 8.121eV) + 0.2714204E+00 ( 7.386eV) + 0.2334368E+00 ( 6.352eV) + 0.2099796E+00 ( 5.714eV) + 0.2002304E+00 ( 5.449eV) + 0.1851206E+00 ( 5.037eV) + 0.1794765E+00 ( 4.884eV) + 0.1614228E+00 ( 4.393eV) + 0.1483682E+00 ( 4.037eV) + -0.6414076E-01 ( -1.745eV) + -0.9405540E-01 ( -2.559eV) + -0.1153628E+00 ( -3.139eV) + -0.1243938E+00 ( -3.385eV) + -0.1390698E+00 ( -3.784eV) + -0.1422465E+00 ( -3.871eV) + -0.1767403E+00 ( -4.809eV) + -0.2296042E+00 ( -6.248eV) + -0.2520341E+00 ( -6.858eV) + -0.2889662E+00 ( -7.863eV) + -0.3175868E+00 ( -8.642eV) + -0.4018582E+00 ( -10.935eV) - Total PSPW energy : -0.2085209384E+03 + Total PSPW energy : -0.2085206419E+03 === Spin Contamination === @@ -49194,44 +48241,44 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.220458E+00 - main loop : 0.469224E+01 - epilogue : 0.358591E-01 - total : 0.494855E+01 - cputime/step: 0.156408E+00 ( 30 evalulations, 13 linesearches) + prologue : 0.224172E+00 + main loop : 0.515528E+01 + epilogue : 0.364811E-01 + total : 0.541593E+01 + cputime/step: 0.161102E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step - FFTs : 0.375597E-01 0.125199E-02 - dot products : 0.837275E+00 0.279092E-01 - geodesic : 0.777120E+00 0.259040E-01 - ffm_dgemm : 0.157525E+00 0.525082E-02 - fmf_dgemm : 0.619228E+00 0.206409E-01 - m_diagonalize : 0.155044E-01 0.516812E-03 + FFTs : 0.416558E-01 0.130174E-02 + dot products : 0.956649E+00 0.298953E-01 + geodesic : 0.838575E+00 0.262055E-01 + ffm_dgemm : 0.165854E+00 0.518292E-02 + fmf_dgemm : 0.698145E+00 0.218170E-01 + m_diagonalize : 0.171044E-01 0.534512E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.106002E+00 0.353341E-02 - local pseudopotentials : 0.560999E-03 0.187000E-04 - non-local pseudopotentials : 0.111900E+01 0.372999E-01 - hartree potentials : 0.427294E-02 0.142431E-03 - ion-ion interaction : 0.590862E+00 0.196954E-01 - structure factors : 0.411940E-01 0.137313E-02 - phase factors : 0.631809E-04 0.210603E-05 - masking and packing : 0.149104E+00 0.497013E-02 - queue fft : 0.137934E+01 0.459778E-01 - queue fft (serial) : 0.757712E+00 0.252571E-01 - queue fft (message passing): 0.512297E+00 0.170766E-01 + exchange correlation : 0.112920E+00 0.352875E-02 + local pseudopotentials : 0.574112E-03 0.179410E-04 + non-local pseudopotentials : 0.132281E+01 0.413379E-01 + hartree potentials : 0.498128E-02 0.155665E-03 + ion-ion interaction : 0.591417E+00 0.184818E-01 + structure factors : 0.437174E-01 0.136617E-02 + phase factors : 0.660419E-04 0.206381E-05 + masking and packing : 0.148510E+00 0.464093E-02 + queue fft : 0.147154E+01 0.459856E-01 + queue fft (serial) : 0.803493E+00 0.251092E-01 + queue fft (message passing): 0.542103E+00 0.169407E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:46 2011 <<< -warning: line search wanted E= -208.523473 found E= -208.521306 Giving up search, set alpha= 0.03 + >>> JOB COMPLETED AT Thu Apr 7 07:48:37 2011 <<< +warning: line search wanted E= -208.523036 found E= -208.520878 Giving up search, set alpha= 0.02 -------- - Step 45 + Step 44 -------- @@ -49242,38 +48289,38 @@ warning: line search wanted E= -208.523473 found E= -208.521306 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01003153 5.44302972 3.02100413 - 2 Si 14.0000 4.39974688 6.24287428 6.61668386 - 3 Si 14.0000 1.97828554 9.97666044 3.35439751 - 4 Si 14.0000 3.43149287 1.70924356 6.28329048 + 1 Si 14.0000 1.00696752 5.44349976 3.02091640 + 2 Si 14.0000 4.40070959 6.24417076 6.61657137 + 3 Si 14.0000 1.97446859 9.97642490 3.35466396 + 4 Si 14.0000 3.43320852 1.71124562 6.28282381 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.33152137 9.06442949 8.77179932 - 7 Mg 12.0000 4.07825704 2.62147451 0.86588867 - 8 O 8.0000 0.10469687 8.29861295 1.66410602 - 9 O 8.0000 5.30508154 3.38729106 7.97358197 - 10 O 8.0000 3.44568970 7.23627191 3.51893699 - 11 O 8.0000 1.96408870 4.44963209 6.11875100 - 12 O 8.0000 0.65228898 5.73929610 9.57290161 - 13 O 8.0000 4.75748943 5.94660791 0.06478638 - 14 O 8.0000 1.28466284 2.06127239 2.35715153 - 15 O 8.0000 4.12511557 9.62463161 7.28053647 - 16 O 8.0000 4.62782369 0.31087876 3.58501927 - 17 O 8.0000 0.78195472 11.37502524 6.05266872 - 18 O 8.0000 0.18328087 7.64350228 5.67307489 - 19 O 8.0000 5.22649753 4.04240173 3.96461310 - 20 H 1.0000 5.69033993 9.09660956 4.88516347 - 21 H 1.0000 -0.28056153 2.58929444 4.75252453 + 6 Mg 12.0000 1.33175822 9.06775004 8.77187790 + 7 Mg 12.0000 4.07591888 2.61992048 0.86560988 + 8 O 8.0000 0.09900773 8.30106275 1.66078206 + 9 O 8.0000 5.30866937 3.38660777 7.97670571 + 10 O 8.0000 3.44191463 7.23801557 3.51906330 + 11 O 8.0000 1.96576248 4.44965495 6.11842448 + 12 O 8.0000 0.64933736 5.74611038 9.57474638 + 13 O 8.0000 4.75833974 5.94156014 0.06274139 + 14 O 8.0000 1.28120089 2.07064728 2.36058559 + 15 O 8.0000 4.12647622 9.61702324 7.27690218 + 16 O 8.0000 4.62626994 0.31081507 3.58428027 + 17 O 8.0000 0.78140717 11.37685545 6.05320751 + 18 O 8.0000 0.18651078 7.64146685 5.67184380 + 19 O 8.0000 5.22116632 4.04620367 3.96564398 + 20 H 1.0000 5.69488062 9.09295843 4.88195400 + 21 H 1.0000 -0.28720351 2.59471210 4.75553377 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > - a= 6.714 b= 10.976 c= 9.745 - alpha= 86.407 beta= 97.636 gamma= 89.155 + a1=< 6.713 0.099 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.305 0.611 9.637 > + a= 6.714 b= 10.977 c= 9.745 + alpha= 86.403 beta= 97.642 gamma= 89.155 omega= 710.2 reciprocal lattice vectors in a.u. @@ -49319,1197 +48366,7 @@ warning: line search wanted E= -208.523473 found E= -208.521306 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.714 b= 10.976 c= 9.745 - alpha= 86.407 beta= 97.636 gamma= 89.155 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64033843 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085232639E+03 -0.50853E-07 0.66104E-05 - 20 -0.2085232640E+03 -0.81148E-09 0.34157E-08 - 30 -0.2085232640E+03 -0.55859E-09 0.41732E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085232640E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399306917E+02 ( 0.49986E+00/electron) - hartree energy : 0.4609850916E+02 ( 0.96039E+00/electron) - exc-corr energy : -0.5250108504E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017993648E+03 ( -0.96095E+01/ion) - - kinetic (planewave) : 0.1474691973E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1444950972E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.3295423394E+01 ( -0.68655E-01/electron) - V_Coul (planewave) : 0.9219701833E+02 ( 0.19208E+01/electron) - V_xc. (planewave) : -0.6788262580E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373011475E+00 - - orbital energies: - 0.7067604E+00 ( 19.232eV) - 0.6109844E+00 ( 16.626eV) - 0.5770463E+00 ( 15.702eV) - 0.5622874E+00 ( 15.301eV) - 0.5563436E+00 ( 15.139eV) - 0.5489497E+00 ( 14.938eV) - 0.5394481E+00 ( 14.679eV) - 0.5382164E+00 ( 14.646eV) - 0.5238461E+00 ( 14.255eV) - 0.5126906E+00 ( 13.951eV) - 0.5046845E+00 ( 13.733eV) - 0.4980048E+00 ( 13.552eV) - 0.4737862E+00 ( 12.892eV) - 0.4605010E+00 ( 12.531eV) - 0.4603304E+00 ( 12.526eV) - 0.4262433E+00 ( 11.599eV) - 0.4229559E+00 ( 11.509eV) - 0.4165482E+00 ( 11.335eV) - 0.4029449E+00 ( 10.965eV) - 0.3840506E+00 ( 10.451eV) - 0.3575144E+00 ( 9.729eV) - 0.3540660E+00 ( 9.635eV) - 0.3395930E+00 ( 9.241eV) - 0.3265382E+00 ( 8.886eV) - 0.3194179E+00 ( 8.692eV) - 0.3193797E+00 ( 8.691eV) - 0.3124708E+00 ( 8.503eV) - 0.2981160E+00 ( 8.112eV) - 0.2712968E+00 ( 7.382eV) - 0.2332142E+00 ( 6.346eV) - 0.2102658E+00 ( 5.722eV) - 0.2002421E+00 ( 5.449eV) - 0.1849546E+00 ( 5.033eV) - 0.1795777E+00 ( 4.887eV) - 0.1615927E+00 ( 4.397eV) - 0.1486004E+00 ( 4.044eV) - -0.6437469E-01 ( -1.752eV) - -0.9418606E-01 ( -2.563eV) - -0.1153830E+00 ( -3.140eV) - -0.1247080E+00 ( -3.394eV) - -0.1391253E+00 ( -3.786eV) - -0.1424654E+00 ( -3.877eV) - -0.1767997E+00 ( -4.811eV) - -0.2298068E+00 ( -6.253eV) - -0.2521789E+00 ( -6.862eV) - -0.2886893E+00 ( -7.856eV) - -0.3175277E+00 ( -8.640eV) - -0.4016839E+00 ( -10.930eV) - - Total PSPW energy : -0.2085232640E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00469 0.00047 0.00848 ) - 2 Si ( 0.00469 -0.00047 -0.00848 ) - 3 Si ( 0.00908 0.00562 -0.00285 ) - 4 Si ( -0.00908 -0.00562 0.00285 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00662 -0.00167 0.00202 ) - 7 Mg ( 0.00662 0.00167 -0.00202 ) - 8 O ( 0.00311 -0.00112 -0.00208 ) - 9 O ( -0.00311 0.00112 0.00208 ) - 10 O ( 0.01055 -0.00089 -0.00777 ) - 11 O ( -0.01055 0.00089 0.00777 ) - 12 O ( 0.00703 -0.00214 -0.00434 ) - 13 O ( -0.00703 0.00214 0.00434 ) - 14 O ( 0.00036 0.00497 -0.00263 ) - 15 O ( -0.00036 -0.00497 0.00263 ) - 16 O ( -0.01002 -0.00844 0.00017 ) - 17 O ( 0.01002 0.00844 -0.00017 ) - 18 O ( -0.00129 -0.00367 0.00442 ) - 19 O ( 0.00129 0.00367 -0.00442 ) - 20 H ( -0.00670 0.00402 0.00377 ) - 21 H ( 0.00670 -0.00402 -0.00377 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.410028E-01 - |F|/nion = 0.195251E-02 - max|Fatom|= 0.131318E-01 ( 0.675eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01075 -0.00934 0.01875 ) - ( -0.01879 0.00695 -0.02604 ) - ( 0.02703 -0.02314 0.00064 ) - =================================================== - |S| = 0.53855E-01 - pressure = -.105E-02 au - = -.310E+00 Mbar - = -.310E+02 GPa - = -.306E+06 atm - - - dE/da = -0.01102 - dE/db = 0.00695 - dE/dc = -0.00351 - dE/dalpha = 0.25634 - dE/dbeta = -0.18191 - dE/dgamma = 0.13692 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306879E+01 - main loop : 0.120966E+02 - epilogue : 0.352440E-01 - total : 0.152006E+02 - cputime/step: 0.246869E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.876744E-01 0.178927E-02 - dot products : 0.156130E+01 0.318633E-01 - geodesic : 0.132909E+01 0.271243E-01 - ffm_dgemm : 0.263488E+00 0.537730E-02 - fmf_dgemm : 0.101709E+01 0.207570E-01 - m_diagonalize : 0.253415E-01 0.517174E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173460E+00 0.354000E-02 - local pseudopotentials : 0.430369E-02 0.878305E-04 - non-local pseudopotentials : 0.201218E+01 0.410650E-01 - hartree potentials : 0.637269E-02 0.130055E-03 - ion-ion interaction : 0.183102E+01 0.373678E-01 - structure factors : 0.783610E-01 0.159920E-02 - phase factors : 0.548363E-04 0.111911E-05 - masking and packing : 0.277086E+00 0.565482E-02 - queue fft : 0.231872E+01 0.473209E-01 - queue fft (serial) : 0.126066E+01 0.257278E-01 - queue fft (message passing): 0.883104E+00 0.180225E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:31:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 45 -208.52326404 -6.9D-05 0.25634 0.06038 0.00004 0.00020 2413.9 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987578492554 48.00000000000000 1.2421507445736779E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.103 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.319 0.636 9.634 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.720 b= 10.969 c= 9.745 - alpha= 86.258 beta= 97.721 gamma= 89.120 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64120723 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177900E+03 -0.24742E-04 0.56831E-02 - 20 -0.2085178359E+03 -0.40524E-06 0.14159E-05 - 30 -0.2085178369E+03 -0.16243E-07 0.29031E-07 - 40 -0.2085178369E+03 -0.72558E-09 0.80178E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085178369E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2401573910E+02 ( 0.50033E+00/electron) - hartree energy : 0.4600391940E+02 ( 0.95841E+00/electron) - exc-corr energy : -0.5249981014E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019103672E+03 ( -0.96148E+01/ion) - - kinetic (planewave) : 0.1474469892E+03 ( 0.30718E+01/electron) - V_local (planewave) : -0.1442827142E+03 ( -0.30059E+01/electron) - V_nl (planewave) : -0.3275854021E+01 ( -0.68247E-01/electron) - V_Coul (planewave) : 0.9200783880E+02 ( 0.19168E+01/electron) - V_xc. (planewave) : -0.6788052070E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8371228926E+00 - - orbital energies: - 0.7064552E+00 ( 19.224eV) - 0.6115219E+00 ( 16.640eV) - 0.5769157E+00 ( 15.699eV) - 0.5619536E+00 ( 15.292eV) - 0.5552572E+00 ( 15.109eV) - 0.5482248E+00 ( 14.918eV) - 0.5392819E+00 ( 14.675eV) - 0.5385940E+00 ( 14.656eV) - 0.5247466E+00 ( 14.279eV) - 0.5131445E+00 ( 13.963eV) - 0.5045465E+00 ( 13.730eV) - 0.4961077E+00 ( 13.500eV) - 0.4729357E+00 ( 12.869eV) - 0.4621172E+00 ( 12.575eV) - 0.4606844E+00 ( 12.536eV) - 0.4277178E+00 ( 11.639eV) - 0.4233077E+00 ( 11.519eV) - 0.4166571E+00 ( 11.338eV) - 0.4013937E+00 ( 10.923eV) - 0.3855171E+00 ( 10.491eV) - 0.3581746E+00 ( 9.747eV) - 0.3533202E+00 ( 9.614eV) - 0.3399570E+00 ( 9.251eV) - 0.3263886E+00 ( 8.882eV) - 0.3199692E+00 ( 8.707eV) - 0.3192594E+00 ( 8.688eV) - 0.3133031E+00 ( 8.525eV) - 0.2978067E+00 ( 8.104eV) - 0.2712651E+00 ( 7.382eV) - 0.2337131E+00 ( 6.360eV) - 0.2113472E+00 ( 5.751eV) - 0.2013055E+00 ( 5.478eV) - 0.1845769E+00 ( 5.023eV) - 0.1808495E+00 ( 4.921eV) - 0.1634693E+00 ( 4.448eV) - 0.1499600E+00 ( 4.081eV) - -0.6263399E-01 ( -1.704eV) - -0.9452898E-01 ( -2.572eV) - -0.1150798E+00 ( -3.132eV) - -0.1271555E+00 ( -3.460eV) - -0.1387175E+00 ( -3.775eV) - -0.1427105E+00 ( -3.883eV) - -0.1767296E+00 ( -4.809eV) - -0.2299022E+00 ( -6.256eV) - -0.2521988E+00 ( -6.863eV) - -0.2864773E+00 ( -7.796eV) - -0.3170756E+00 ( -8.628eV) - -0.4006669E+00 ( -10.903eV) - - Total PSPW energy : -0.2085178369E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307902E+01 - main loop : 0.133566E+02 - epilogue : 0.362201E-01 - total : 0.164718E+02 - cputime/step: 0.145180E+00 ( 92 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.115115E+00 0.125125E-02 - dot products : 0.240537E+01 0.261453E-01 - geodesic : 0.246442E+01 0.267872E-01 - ffm_dgemm : 0.486173E+00 0.528449E-02 - fmf_dgemm : 0.196277E+01 0.213344E-01 - m_diagonalize : 0.467484E-01 0.508135E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.325976E+00 0.354322E-02 - local pseudopotentials : 0.604868E-03 0.657465E-05 - non-local pseudopotentials : 0.300719E+01 0.326869E-01 - hartree potentials : 0.122907E-01 0.133595E-03 - ion-ion interaction : 0.118186E+01 0.128463E-01 - structure factors : 0.926757E-01 0.100734E-02 - phase factors : 0.531673E-04 0.577906E-06 - masking and packing : 0.493086E+00 0.535963E-02 - queue fft : 0.445722E+01 0.484481E-01 - queue fft (serial) : 0.238304E+01 0.259026E-01 - queue fft (message passing): 0.173241E+01 0.188306E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:31:18 2011 <<< - Line search: - step= 1.00 grad=-3.0D-03 hess= 8.4D-03 energy= -208.517837 mode=bracket - new step= 0.18 predicted energy= -208.523528 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.715 0.100 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.307 0.615 9.637 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.975 c= 9.745 - alpha= 86.381 beta= 97.651 gamma= 89.149 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64049235 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085213200E+03 -0.18817E-04 0.38580E-02 - 20 -0.2085213552E+03 -0.30005E-06 0.10805E-05 - 30 -0.2085213560E+03 -0.12365E-07 0.21992E-07 - 40 -0.2085213560E+03 -0.76260E-09 0.59190E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085213560E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399747417E+02 ( 0.49995E+00/electron) - hartree energy : 0.4608054615E+02 ( 0.96001E+00/electron) - exc-corr energy : -0.5250059770E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018195962E+03 ( -0.96105E+01/ion) - - kinetic (planewave) : 0.1474618828E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444537204E+03 ( -0.30095E+01/electron) - V_nl (planewave) : -0.3289870637E+01 ( -0.68539E-01/electron) - V_Coul (planewave) : 0.9216109231E+02 ( 0.19200E+01/electron) - V_xc. (planewave) : -0.6788190983E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372632051E+00 - - orbital energies: - 0.7066981E+00 ( 19.230eV) - 0.6110164E+00 ( 16.627eV) - 0.5770130E+00 ( 15.701eV) - 0.5621819E+00 ( 15.298eV) - 0.5560813E+00 ( 15.132eV) - 0.5488716E+00 ( 14.936eV) - 0.5392864E+00 ( 14.675eV) - 0.5384310E+00 ( 14.652eV) - 0.5239779E+00 ( 14.258eV) - 0.5127969E+00 ( 13.954eV) - 0.5046360E+00 ( 13.732eV) - 0.4976726E+00 ( 13.542eV) - 0.4736021E+00 ( 12.887eV) - 0.4608260E+00 ( 12.540eV) - 0.4603761E+00 ( 12.528eV) - 0.4265443E+00 ( 11.607eV) - 0.4230264E+00 ( 11.511eV) - 0.4165558E+00 ( 11.335eV) - 0.4026438E+00 ( 10.957eV) - 0.3843051E+00 ( 10.458eV) - 0.3578217E+00 ( 9.737eV) - 0.3539500E+00 ( 9.632eV) - 0.3396758E+00 ( 9.243eV) - 0.3265326E+00 ( 8.885eV) - 0.3195154E+00 ( 8.695eV) - 0.3193354E+00 ( 8.690eV) - 0.3126379E+00 ( 8.507eV) - 0.2980696E+00 ( 8.111eV) - 0.2712966E+00 ( 7.382eV) - 0.2333591E+00 ( 6.350eV) - 0.2104788E+00 ( 5.727eV) - 0.2004578E+00 ( 5.455eV) - 0.1849014E+00 ( 5.031eV) - 0.1798092E+00 ( 4.893eV) - 0.1619401E+00 ( 4.407eV) - 0.1488727E+00 ( 4.051eV) - -0.6408079E-01 ( -1.744eV) - -0.9427122E-01 ( -2.565eV) - -0.1153431E+00 ( -3.139eV) - -0.1251264E+00 ( -3.405eV) - -0.1390757E+00 ( -3.784eV) - -0.1425049E+00 ( -3.878eV) - -0.1768104E+00 ( -4.811eV) - -0.2298437E+00 ( -6.254eV) - -0.2521619E+00 ( -6.862eV) - -0.2883040E+00 ( -7.845eV) - -0.3174369E+00 ( -8.638eV) - -0.4015005E+00 ( -10.925eV) - - Total PSPW energy : -0.2085213560E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307702E+01 - main loop : 0.129062E+02 - epilogue : 0.385411E-01 - total : 0.160217E+02 - cputime/step: 0.150072E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.103757E+00 0.120648E-02 - dot products : 0.246271E+01 0.286362E-01 - geodesic : 0.248642E+01 0.289118E-01 - ffm_dgemm : 0.458896E+00 0.533600E-02 - fmf_dgemm : 0.184506E+01 0.214541E-01 - m_diagonalize : 0.451303E-01 0.524770E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.303902E+00 0.353375E-02 - local pseudopotentials : 0.578880E-03 0.673117E-05 - non-local pseudopotentials : 0.306926E+01 0.356891E-01 - hartree potentials : 0.120070E-01 0.139616E-03 - ion-ion interaction : 0.118193E+01 0.137434E-01 - structure factors : 0.952525E-01 0.110759E-02 - phase factors : 0.622272E-04 0.723573E-06 - masking and packing : 0.420548E+00 0.489009E-02 - queue fft : 0.398971E+01 0.463920E-01 - queue fft (serial) : 0.218152E+01 0.253665E-01 - queue fft (message passing): 0.149438E+01 0.173765E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:31:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.305 0.612 9.638 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.400 beta= 97.639 gamma= 89.153 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64037691 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085209893E+03 -0.43096E-06 0.10034E-03 - 20 -0.2085209901E+03 -0.72021E-08 0.23222E-07 - 30 -0.2085209901E+03 -0.85288E-09 0.51832E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085209901E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399454453E+02 ( 0.49989E+00/electron) - hartree energy : 0.4609245253E+02 ( 0.96026E+00/electron) - exc-corr energy : -0.5250058809E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018044451E+03 ( -0.96097E+01/ion) - - kinetic (planewave) : 0.1474619299E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444798468E+03 ( -0.30100E+01/electron) - V_nl (planewave) : -0.3290492598E+01 ( -0.68552E-01/electron) - V_Coul (planewave) : 0.9218490506E+02 ( 0.19205E+01/electron) - V_xc. (planewave) : -0.6788195101E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372831242E+00 - - orbital energies: - 0.7067352E+00 ( 19.231eV) - 0.6109776E+00 ( 16.626eV) - 0.5770419E+00 ( 15.702eV) - 0.5622266E+00 ( 15.299eV) - 0.5562360E+00 ( 15.136eV) - 0.5489593E+00 ( 14.938eV) - 0.5393983E+00 ( 14.678eV) - 0.5383531E+00 ( 14.649eV) - 0.5238495E+00 ( 14.255eV) - 0.5127315E+00 ( 13.952eV) - 0.5046593E+00 ( 13.733eV) - 0.4979176E+00 ( 13.549eV) - 0.4737126E+00 ( 12.890eV) - 0.4605973E+00 ( 12.534eV) - 0.4603376E+00 ( 12.527eV) - 0.4263551E+00 ( 11.602eV) - 0.4229874E+00 ( 11.510eV) - 0.4165490E+00 ( 11.335eV) - 0.4028603E+00 ( 10.962eV) - 0.3841088E+00 ( 10.452eV) - 0.3577525E+00 ( 9.735eV) - 0.3540599E+00 ( 9.635eV) - 0.3396270E+00 ( 9.242eV) - 0.3265443E+00 ( 8.886eV) - 0.3194412E+00 ( 8.693eV) - 0.3193513E+00 ( 8.690eV) - 0.3125241E+00 ( 8.504eV) - 0.2981046E+00 ( 8.112eV) - 0.2713125E+00 ( 7.383eV) - 0.2333024E+00 ( 6.349eV) - 0.2103382E+00 ( 5.724eV) - 0.2003196E+00 ( 5.451eV) - 0.1849489E+00 ( 5.033eV) - 0.1796460E+00 ( 4.888eV) - 0.1616892E+00 ( 4.400eV) - 0.1487032E+00 ( 4.046eV) - -0.6431086E-01 ( -1.750eV) - -0.9424185E-01 ( -2.564eV) - -0.1153950E+00 ( -3.140eV) - -0.1248102E+00 ( -3.396eV) - -0.1391349E+00 ( -3.786eV) - -0.1424948E+00 ( -3.878eV) - -0.1768299E+00 ( -4.812eV) - -0.2298362E+00 ( -6.254eV) - -0.2521706E+00 ( -6.862eV) - -0.2886131E+00 ( -7.854eV) - -0.3175039E+00 ( -8.640eV) - -0.4016450E+00 ( -10.929eV) - - Total PSPW energy : -0.2085209901E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307408E+01 - main loop : 0.925817E+01 - epilogue : 0.360041E-01 - total : 0.123683E+02 - cputime/step: 0.151773E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.745559E-01 0.122223E-02 - dot products : 0.176942E+01 0.290069E-01 - geodesic : 0.176893E+01 0.289988E-01 - ffm_dgemm : 0.325500E+00 0.533606E-02 - fmf_dgemm : 0.130135E+01 0.213335E-01 - m_diagonalize : 0.319622E-01 0.523970E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.215731E+00 0.353657E-02 - local pseudopotentials : 0.561953E-03 0.921234E-05 - non-local pseudopotentials : 0.221650E+01 0.363361E-01 - hartree potentials : 0.858212E-02 0.140690E-03 - ion-ion interaction : 0.886019E+00 0.145249E-01 - structure factors : 0.702987E-01 0.115244E-02 - phase factors : 0.648499E-04 0.106311E-05 - masking and packing : 0.295703E+00 0.484759E-02 - queue fft : 0.281899E+01 0.462130E-01 - queue fft (serial) : 0.154797E+01 0.253766E-01 - queue fft (message passing): 0.104877E+01 0.171929E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:31:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -50595,296 +48452,19 @@ Time spent doing total step supercell: cell_name: cell_default lattice: a1=< 6.713 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.303 0.610 9.638 > + a2=< 0.000 10.977 0.000 > + a3=< -1.305 0.611 9.637 > reciprocal: b1=< 0.936 0.000 0.127 > b2=< -0.008 0.572 -0.037 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.714 b= 10.976 c= 9.745 - alpha= 86.413 beta= 97.632 gamma= 89.157 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1628 waves 1628 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64029996 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085231302E+03 -0.27506E-06 0.46237E-04 - 20 -0.2085231307E+03 -0.50224E-08 0.17280E-07 - 30 -0.2085231307E+03 -0.78730E-09 0.31448E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085231307E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2399208958E+02 ( 0.49984E+00/electron) - hartree energy : 0.4610250902E+02 ( 0.96047E+00/electron) - exc-corr energy : -0.5250108397E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2017942696E+03 ( -0.96093E+01/ion) - - kinetic (planewave) : 0.1474692171E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1445038899E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.3295613384E+01 ( -0.68659E-01/electron) - V_Coul (planewave) : 0.9220501805E+02 ( 0.19209E+01/electron) - V_xc. (planewave) : -0.6788264231E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8373078121E+00 - - orbital energies: - 0.7067723E+00 ( 19.232eV) - 0.6109722E+00 ( 16.626eV) - 0.5770565E+00 ( 15.703eV) - 0.5623024E+00 ( 15.301eV) - 0.5563952E+00 ( 15.140eV) - 0.5489792E+00 ( 14.939eV) - 0.5394845E+00 ( 14.680eV) - 0.5381922E+00 ( 14.645eV) - 0.5238033E+00 ( 14.254eV) - 0.5126684E+00 ( 13.951eV) - 0.5046923E+00 ( 13.733eV) - 0.4980866E+00 ( 13.554eV) - 0.4738243E+00 ( 12.894eV) - 0.4604236E+00 ( 12.529eV) - 0.4603182E+00 ( 12.526eV) - 0.4261794E+00 ( 11.597eV) - 0.4229431E+00 ( 11.509eV) - 0.4165461E+00 ( 11.335eV) - 0.4030166E+00 ( 10.967eV) - 0.3839858E+00 ( 10.449eV) - 0.3574908E+00 ( 9.728eV) - 0.3541028E+00 ( 9.636eV) - 0.3395771E+00 ( 9.240eV) - 0.3265418E+00 ( 8.886eV) - 0.3193931E+00 ( 8.691eV) - 0.3193846E+00 ( 8.691eV) - 0.3124328E+00 ( 8.502eV) - 0.2981278E+00 ( 8.113eV) - 0.2713020E+00 ( 7.383eV) - 0.2331953E+00 ( 6.346eV) - 0.2102194E+00 ( 5.720eV) - 0.2001961E+00 ( 5.448eV) - 0.1849688E+00 ( 5.033eV) - 0.1795238E+00 ( 4.885eV) - 0.1615087E+00 ( 4.395eV) - 0.1485442E+00 ( 4.042eV) - -0.6445046E-01 ( -1.754eV) - -0.9417636E-01 ( -2.563eV) - -0.1154007E+00 ( -3.140eV) - -0.1246024E+00 ( -3.391eV) - -0.1391446E+00 ( -3.786eV) - -0.1424628E+00 ( -3.877eV) - -0.1768070E+00 ( -4.811eV) - -0.2298041E+00 ( -6.253eV) - -0.2521817E+00 ( -6.862eV) - -0.2887935E+00 ( -7.859eV) - -0.3175503E+00 ( -8.641eV) - -0.4017325E+00 ( -10.932eV) - - Total PSPW energy : -0.2085231307E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307782E+01 - main loop : 0.904286E+01 - epilogue : 0.349581E-01 - total : 0.121556E+02 - cputime/step: 0.148244E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.741446E-01 0.121549E-02 - dot products : 0.170868E+01 0.280111E-01 - geodesic : 0.168117E+01 0.275601E-01 - ffm_dgemm : 0.317355E+00 0.520254E-02 - fmf_dgemm : 0.124467E+01 0.204044E-01 - m_diagonalize : 0.308900E-01 0.506393E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.215652E+00 0.353528E-02 - local pseudopotentials : 0.544071E-03 0.891920E-05 - non-local pseudopotentials : 0.209508E+01 0.343455E-01 - hartree potentials : 0.828099E-02 0.135754E-03 - ion-ion interaction : 0.886624E+00 0.145348E-01 - structure factors : 0.691490E-01 0.113359E-02 - phase factors : 0.491142E-04 0.805151E-06 - masking and packing : 0.311660E+00 0.510918E-02 - queue fft : 0.283752E+01 0.465167E-01 - queue fft (serial) : 0.155192E+01 0.254414E-01 - queue fft (message passing): 0.106643E+01 0.174824E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:31:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995967339999 48.00000000000000 4.0326600007745128E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.305 0.612 9.638 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.400 beta= 97.639 gamma= 89.153 + lattice: a= 6.714 b= 10.977 c= 9.745 + alpha= 86.403 beta= 97.642 gamma= 89.155 omega= 710.2 density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64037691 + madelung= 1.64022165 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -50899,683 +48479,83 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:40 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085209924E+03 -0.21730E-06 0.44723E-04 - 20 -0.2085209928E+03 -0.36691E-08 0.13711E-07 - 30 -0.2085209928E+03 -0.99705E-09 0.13964E-09 + 10 -0.2085205886E+03 -0.18360E-07 0.42685E-05 + 20 -0.2085205886E+03 -0.84727E-09 0.96217E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:46 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085209928E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399450556E+02 ( 0.49989E+00/electron) - hartree energy : 0.4609199059E+02 ( 0.96025E+00/electron) - exc-corr energy : -0.5250057122E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018048632E+03 ( -0.96098E+01/ion) + total energy : -0.2085205886E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2400199790E+02 ( 0.50004E+00/electron) + hartree energy : 0.4612924153E+02 ( 0.96103E+00/electron) + exc-corr energy : -0.5249932287E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2017744541E+03 ( -0.96083E+01/ion) - kinetic (planewave) : 0.1474618986E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444788941E+03 ( -0.30100E+01/electron) - V_nl (planewave) : -0.3290553514E+01 ( -0.68553E-01/electron) - V_Coul (planewave) : 0.9218398118E+02 ( 0.19205E+01/electron) - V_xc. (planewave) : -0.6788192664E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372833540E+00 + kinetic (planewave) : 0.1474582743E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1445412118E+03 ( -0.30113E+01/electron) + V_nl (planewave) : -0.3293115564E+01 ( -0.68607E-01/electron) + V_Coul (planewave) : 0.9225848306E+02 ( 0.19221E+01/electron) + V_xc. (planewave) : -0.6788043204E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8372285447E+00 orbital energies: - 0.7067404E+00 ( 19.232eV) - 0.6109724E+00 ( 16.626eV) - 0.5770398E+00 ( 15.702eV) - 0.5622205E+00 ( 15.299eV) - 0.5562361E+00 ( 15.136eV) - 0.5489552E+00 ( 14.938eV) - 0.5393998E+00 ( 14.678eV) - 0.5383557E+00 ( 14.650eV) - 0.5238516E+00 ( 14.255eV) - 0.5127281E+00 ( 13.952eV) - 0.5046591E+00 ( 13.733eV) - 0.4979149E+00 ( 13.549eV) - 0.4737094E+00 ( 12.890eV) - 0.4605992E+00 ( 12.534eV) - 0.4603376E+00 ( 12.527eV) - 0.4263521E+00 ( 11.602eV) - 0.4229875E+00 ( 11.510eV) - 0.4165478E+00 ( 11.335eV) - 0.4028573E+00 ( 10.962eV) - 0.3841104E+00 ( 10.452eV) - 0.3577548E+00 ( 9.735eV) - 0.3540648E+00 ( 9.635eV) - 0.3396258E+00 ( 9.242eV) - 0.3265427E+00 ( 8.886eV) - 0.3194401E+00 ( 8.692eV) - 0.3193550E+00 ( 8.690eV) - 0.3125219E+00 ( 8.504eV) - 0.2981074E+00 ( 8.112eV) - 0.2713129E+00 ( 7.383eV) - 0.2333006E+00 ( 6.348eV) - 0.2103376E+00 ( 5.724eV) - 0.2003161E+00 ( 5.451eV) - 0.1849461E+00 ( 5.033eV) - 0.1796431E+00 ( 4.888eV) - 0.1616914E+00 ( 4.400eV) - 0.1487043E+00 ( 4.046eV) - -0.6430962E-01 ( -1.750eV) - -0.9424208E-01 ( -2.564eV) - -0.1153951E+00 ( -3.140eV) - -0.1248115E+00 ( -3.396eV) - -0.1391342E+00 ( -3.786eV) - -0.1425000E+00 ( -3.878eV) - -0.1768284E+00 ( -4.812eV) - -0.2298347E+00 ( -6.254eV) - -0.2521774E+00 ( -6.862eV) - -0.2886065E+00 ( -7.853eV) - -0.3175021E+00 ( -8.640eV) - -0.4016452E+00 ( -10.929eV) - - Total PSPW energy : -0.2085209928E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308474E+01 - main loop : 0.840396E+01 - epilogue : 0.384111E-01 - total : 0.115271E+02 - cputime/step: 0.147438E+00 ( 57 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.724018E-01 0.127021E-02 - dot products : 0.145585E+01 0.255413E-01 - geodesic : 0.143885E+01 0.252430E-01 - ffm_dgemm : 0.305116E+00 0.535291E-02 - fmf_dgemm : 0.120347E+01 0.211136E-01 - m_diagonalize : 0.298126E-01 0.523028E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201958E+00 0.354313E-02 - local pseudopotentials : 0.710011E-03 0.124563E-04 - non-local pseudopotentials : 0.188385E+01 0.330501E-01 - hartree potentials : 0.734282E-02 0.128821E-03 - ion-ion interaction : 0.886712E+00 0.155564E-01 - structure factors : 0.643857E-01 0.112957E-02 - phase factors : 0.541210E-04 0.949492E-06 - masking and packing : 0.317377E+00 0.556801E-02 - queue fft : 0.275960E+01 0.484141E-01 - queue fft (serial) : 0.147516E+01 0.258801E-01 - queue fft (message passing): 0.107693E+01 0.188935E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:32:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:10 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.305 0.612 9.638 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.400 beta= 97.639 gamma= 89.153 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64037691 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085209980E+03 -0.23385E-08 0.57833E-06 - 20 -0.2085209980E+03 -0.63457E-09 0.50612E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085209980E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399451740E+02 ( 0.49989E+00/electron) - hartree energy : 0.4609115706E+02 ( 0.96023E+00/electron) - exc-corr energy : -0.5250053781E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018056988E+03 ( -0.96098E+01/ion) - - kinetic (planewave) : 0.1474616912E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444771785E+03 ( -0.30099E+01/electron) - V_nl (planewave) : -0.3290431136E+01 ( -0.68551E-01/electron) - V_Coul (planewave) : 0.9218231412E+02 ( 0.19205E+01/electron) - V_xc. (planewave) : -0.6788187830E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372830448E+00 - - orbital energies: - 0.7067441E+00 ( 19.232eV) - 0.6109634E+00 ( 16.625eV) - 0.5770350E+00 ( 15.702eV) - 0.5622088E+00 ( 15.299eV) - 0.5562365E+00 ( 15.136eV) - 0.5489491E+00 ( 14.938eV) - 0.5394026E+00 ( 14.678eV) - 0.5383612E+00 ( 14.650eV) - 0.5238565E+00 ( 14.255eV) - 0.5127216E+00 ( 13.952eV) - 0.5046597E+00 ( 13.733eV) - 0.4979103E+00 ( 13.549eV) - 0.4737047E+00 ( 12.890eV) - 0.4606045E+00 ( 12.534eV) - 0.4603386E+00 ( 12.527eV) - 0.4263476E+00 ( 11.602eV) - 0.4229890E+00 ( 11.510eV) - 0.4165461E+00 ( 11.335eV) - 0.4028520E+00 ( 10.962eV) - 0.3841144E+00 ( 10.452eV) - 0.3577603E+00 ( 9.735eV) - 0.3540746E+00 ( 9.635eV) - 0.3396239E+00 ( 9.242eV) - 0.3265408E+00 ( 8.886eV) - 0.3194391E+00 ( 8.692eV) - 0.3193630E+00 ( 8.690eV) - 0.3125183E+00 ( 8.504eV) - 0.2981143E+00 ( 8.112eV) - 0.2713150E+00 ( 7.383eV) - 0.2332992E+00 ( 6.348eV) - 0.2103384E+00 ( 5.724eV) - 0.2003119E+00 ( 5.451eV) - 0.1849423E+00 ( 5.033eV) - 0.1796395E+00 ( 4.888eV) - 0.1616977E+00 ( 4.400eV) - 0.1487070E+00 ( 4.047eV) - -0.6430698E-01 ( -1.750eV) - -0.9424176E-01 ( -2.564eV) - -0.1153947E+00 ( -3.140eV) - -0.1248126E+00 ( -3.396eV) - -0.1391313E+00 ( -3.786eV) - -0.1425091E+00 ( -3.878eV) - -0.1768245E+00 ( -4.812eV) - -0.2298302E+00 ( -6.254eV) - -0.2521887E+00 ( -6.862eV) - -0.2885912E+00 ( -7.853eV) - -0.3174976E+00 ( -8.640eV) - -0.4016437E+00 ( -10.929eV) - - Total PSPW energy : -0.2085209980E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223379E+00 - main loop : 0.482384E+01 - epilogue : 0.386860E-01 - total : 0.508591E+01 - cputime/step: 0.155608E+00 ( 31 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.397592E-01 0.128255E-02 - dot products : 0.858934E+00 0.277075E-01 - geodesic : 0.825322E+00 0.266233E-01 - ffm_dgemm : 0.163079E+00 0.526062E-02 - fmf_dgemm : 0.635535E+00 0.205011E-01 - m_diagonalize : 0.160267E-01 0.516991E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.109740E+00 0.353999E-02 - local pseudopotentials : 0.620127E-03 0.200041E-04 - non-local pseudopotentials : 0.111164E+01 0.358594E-01 - hartree potentials : 0.419736E-02 0.135399E-03 - ion-ion interaction : 0.590694E+00 0.190546E-01 - structure factors : 0.405512E-01 0.130810E-02 - phase factors : 0.598431E-04 0.193042E-05 - masking and packing : 0.166300E+00 0.536451E-02 - queue fft : 0.146166E+01 0.471504E-01 - queue fft (serial) : 0.794513E+00 0.256294E-01 - queue fft (message passing): 0.554785E+00 0.178963E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:32:15 2011 <<< -warning: line search wanted E= -208.523528 found E= -208.521356 Giving up search, set alpha= 0.02 - - -------- - Step 46 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00997571 5.44325846 3.02103959 - 2 Si 14.0000 4.39959132 6.24313837 6.61656869 - 3 Si 14.0000 1.97836180 9.97685914 3.35432094 - 4 Si 14.0000 3.43120522 1.70953769 6.28328734 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.33109394 9.06483290 8.77174423 - 7 Mg 12.0000 4.07847308 2.62156393 0.86586405 - 8 O 8.0000 0.10487747 8.29857317 1.66420202 - 9 O 8.0000 5.30468956 3.38782366 7.97340626 - 10 O 8.0000 3.44596835 7.23642272 3.51873465 - 11 O 8.0000 1.96359868 4.44997410 6.11887363 - 12 O 8.0000 0.65222399 5.73961516 9.57273508 - 13 O 8.0000 4.75734304 5.94678167 0.06487320 - 14 O 8.0000 1.28470349 2.06140457 2.35698273 - 15 O 8.0000 4.12486354 9.62499226 7.28062555 - 16 O 8.0000 4.62760728 0.31106991 3.58502597 - 17 O 8.0000 0.78195974 11.37532692 6.05258231 - 18 O 8.0000 0.18302427 7.64384435 5.67312843 - 19 O 8.0000 5.22654275 4.04255247 3.96447985 - 20 H 1.0000 5.68958483 9.09716552 4.88508301 - 21 H 1.0000 -0.28001780 2.58923131 4.75252527 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > - a= 6.715 b= 10.976 c= 9.745 - alpha= 86.404 beta= 97.638 gamma= 89.154 - omega= 710.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.099 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.304 0.611 9.638 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.572 -0.037 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.715 b= 10.976 c= 9.745 - alpha= 86.404 beta= 97.638 gamma= 89.154 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64035767 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085209270E+03 -0.12349E-07 0.35000E-05 - 20 -0.2085209270E+03 -0.86906E-09 0.52583E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085209270E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2399404681E+02 ( 0.49988E+00/electron) - hartree energy : 0.4609443940E+02 ( 0.96030E+00/electron) - exc-corr energy : -0.5250058999E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2018019068E+03 ( -0.96096E+01/ion) - - kinetic (planewave) : 0.1474619863E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1444842144E+03 ( -0.30101E+01/electron) - V_nl (planewave) : -0.3290641489E+01 ( -0.68555E-01/electron) - V_Coul (planewave) : 0.9218887879E+02 ( 0.19206E+01/electron) - V_xc. (planewave) : -0.6788196238E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8372865617E+00 - - orbital energies: - 0.7067426E+00 ( 19.232eV) - 0.6109715E+00 ( 16.626eV) - 0.5770467E+00 ( 15.702eV) - 0.5622342E+00 ( 15.299eV) - 0.5562620E+00 ( 15.137eV) - 0.5489740E+00 ( 14.938eV) - 0.5394168E+00 ( 14.678eV) - 0.5383401E+00 ( 14.649eV) - 0.5238277E+00 ( 14.254eV) - 0.5127205E+00 ( 13.952eV) - 0.5046629E+00 ( 13.733eV) - 0.4979585E+00 ( 13.550eV) - 0.4737316E+00 ( 12.891eV) - 0.4605586E+00 ( 12.533eV) - 0.4603312E+00 ( 12.526eV) - 0.4263233E+00 ( 11.601eV) - 0.4229810E+00 ( 11.510eV) - 0.4165478E+00 ( 11.335eV) - 0.4028962E+00 ( 10.963eV) - 0.3840760E+00 ( 10.451eV) - 0.3577404E+00 ( 9.735eV) - 0.3540781E+00 ( 9.635eV) - 0.3396187E+00 ( 9.242eV) - 0.3265463E+00 ( 8.886eV) - 0.3194286E+00 ( 8.692eV) - 0.3193535E+00 ( 8.690eV) - 0.3125050E+00 ( 8.504eV) - 0.2981101E+00 ( 8.112eV) - 0.2713152E+00 ( 7.383eV) - 0.2332930E+00 ( 6.348eV) - 0.2103147E+00 ( 5.723eV) - 0.2002963E+00 ( 5.450eV) - 0.1849565E+00 ( 5.033eV) - 0.1796188E+00 ( 4.888eV) - 0.1616468E+00 ( 4.399eV) - 0.1486742E+00 ( 4.046eV) - -0.6434993E-01 ( -1.751eV) - -0.9423683E-01 ( -2.564eV) - -0.1154038E+00 ( -3.140eV) - -0.1247570E+00 ( -3.395eV) - -0.1391446E+00 ( -3.786eV) - -0.1424934E+00 ( -3.877eV) - -0.1768334E+00 ( -4.812eV) - -0.2298349E+00 ( -6.254eV) - -0.2521718E+00 ( -6.862eV) - -0.2886650E+00 ( -7.855eV) - -0.3175159E+00 ( -8.640eV) - -0.4016695E+00 ( -10.930eV) - - Total PSPW energy : -0.2085209270E+03 + 0.7061298E+00 ( 19.215eV) + 0.6109455E+00 ( 16.625eV) + 0.5772563E+00 ( 15.708eV) + 0.5628516E+00 ( 15.316eV) + 0.5567769E+00 ( 15.151eV) + 0.5488508E+00 ( 14.935eV) + 0.5399151E+00 ( 14.692eV) + 0.5387812E+00 ( 14.661eV) + 0.5240437E+00 ( 14.260eV) + 0.5128191E+00 ( 13.955eV) + 0.5047881E+00 ( 13.736eV) + 0.4986130E+00 ( 13.568eV) + 0.4739120E+00 ( 12.896eV) + 0.4604397E+00 ( 12.529eV) + 0.4603835E+00 ( 12.528eV) + 0.4259364E+00 ( 11.590eV) + 0.4228950E+00 ( 11.508eV) + 0.4167270E+00 ( 11.340eV) + 0.4035095E+00 ( 10.980eV) + 0.3835993E+00 ( 10.438eV) + 0.3576516E+00 ( 9.732eV) + 0.3544614E+00 ( 9.645eV) + 0.3395293E+00 ( 9.239eV) + 0.3267253E+00 ( 8.891eV) + 0.3195834E+00 ( 8.696eV) + 0.3194838E+00 ( 8.694eV) + 0.3126620E+00 ( 8.508eV) + 0.2984335E+00 ( 8.121eV) + 0.2714206E+00 ( 7.386eV) + 0.2334406E+00 ( 6.352eV) + 0.2099645E+00 ( 5.713eV) + 0.2002325E+00 ( 5.449eV) + 0.1851328E+00 ( 5.038eV) + 0.1794774E+00 ( 4.884eV) + 0.1613902E+00 ( 4.392eV) + 0.1483412E+00 ( 4.037eV) + -0.6415466E-01 ( -1.746eV) + -0.9405638E-01 ( -2.559eV) + -0.1153684E+00 ( -3.139eV) + -0.1243687E+00 ( -3.384eV) + -0.1390767E+00 ( -3.785eV) + -0.1422132E+00 ( -3.870eV) + -0.1767406E+00 ( -4.809eV) + -0.2296069E+00 ( -6.248eV) + -0.2520084E+00 ( -6.858eV) + -0.2890206E+00 ( -7.865eV) + -0.3176147E+00 ( -8.643eV) + -0.4018755E+00 ( -10.936eV) + + Total PSPW energy : -0.2085205886E+03 === Spin Contamination === @@ -51611,32 +48591,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00502 0.00107 0.00818 ) - 2 Si ( 0.00502 -0.00107 -0.00818 ) - 3 Si ( 0.00868 0.00595 -0.00305 ) - 4 Si ( -0.00868 -0.00595 0.00305 ) + 1 Si ( -0.00447 0.00106 0.00786 ) + 2 Si ( 0.00447 -0.00106 -0.00786 ) + 3 Si ( 0.00951 0.00763 -0.00281 ) + 4 Si ( -0.00951 -0.00763 0.00281 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00661 -0.00168 0.00198 ) - 7 Mg ( 0.00661 0.00168 -0.00198 ) - 8 O ( 0.00243 -0.00039 -0.00264 ) - 9 O ( -0.00243 0.00039 0.00264 ) - 10 O ( 0.01208 -0.00335 -0.00625 ) - 11 O ( -0.01208 0.00335 0.00625 ) - 12 O ( 0.00496 0.00109 -0.00616 ) - 13 O ( -0.00496 -0.00109 0.00616 ) - 14 O ( -0.00055 0.00669 -0.00340 ) - 15 O ( 0.00055 -0.00669 0.00340 ) - 16 O ( -0.00845 -0.01049 0.00142 ) - 17 O ( 0.00845 0.01049 -0.00142 ) - 18 O ( 0.00049 -0.00644 0.00596 ) - 19 O ( -0.00049 0.00644 -0.00596 ) - 20 H ( -0.00639 0.00362 0.00399 ) - 21 H ( 0.00639 -0.00362 -0.00399 ) + 6 Mg ( -0.00604 -0.00191 0.00233 ) + 7 Mg ( 0.00604 0.00191 -0.00233 ) + 8 O ( 0.00406 -0.00211 -0.00088 ) + 9 O ( -0.00406 0.00211 0.00088 ) + 10 O ( 0.01286 -0.00421 -0.00671 ) + 11 O ( -0.01286 0.00421 0.00671 ) + 12 O ( 0.00537 -0.00147 -0.00717 ) + 13 O ( -0.00537 0.00147 0.00717 ) + 14 O ( 0.00151 0.00157 -0.00395 ) + 15 O ( -0.00151 -0.00157 0.00395 ) + 16 O ( -0.00930 -0.00996 0.00155 ) + 17 O ( 0.00930 0.00996 -0.00155 ) + 18 O ( 0.00031 -0.00504 0.00534 ) + 19 O ( -0.00031 0.00504 -0.00534 ) + 20 H ( -0.00707 0.00368 0.00434 ) + 21 H ( 0.00707 -0.00368 -0.00434 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.429771E-01 - |F|/nion = 0.204653E-02 - max|Fatom|= 0.140022E-01 ( 0.720eV/Angstrom) + |F| = 0.438735E-01 + |F|/nion = 0.208921E-02 + max|Fatom|= 0.151055E-01 ( 0.777eV/Angstrom) pseudopotential is not correctly formatted: @@ -51663,986 +48643,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.01043 -0.00989 0.01898 ) - ( -0.01975 0.00776 -0.02652 ) - ( 0.02739 -0.02357 0.00071 ) + S = ( -0.01026 -0.00973 0.02037 ) + ( -0.01936 0.00748 -0.02649 ) + ( 0.02941 -0.02357 0.00083 ) =================================================== - |S| = 0.55015E-01 - pressure = -.654E-03 au - = -.192E+00 Mbar - = -.192E+02 GPa - = -.190E+06 atm - - - dE/da = -0.01072 - dE/db = 0.00776 - dE/dc = -0.00350 - dE/dalpha = 0.26108 - dE/dbeta = -0.18428 - dE/dgamma = 0.14362 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306567E+01 - main loop : 0.101883E+02 - epilogue : 0.382380E-01 - total : 0.132922E+02 - cputime/step: 0.283009E+00 ( 36 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.720007E-01 0.200002E-02 - dot products : 0.122389E+01 0.339971E-01 - geodesic : 0.989705E+00 0.274918E-01 - ffm_dgemm : 0.194206E+00 0.539462E-02 - fmf_dgemm : 0.767609E+00 0.213225E-01 - m_diagonalize : 0.196671E-01 0.546310E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127399E+00 0.353887E-02 - local pseudopotentials : 0.488162E-02 0.135601E-03 - non-local pseudopotentials : 0.164199E+01 0.456108E-01 - hartree potentials : 0.512600E-02 0.142389E-03 - ion-ion interaction : 0.153563E+01 0.426565E-01 - structure factors : 0.599570E-01 0.166547E-02 - phase factors : 0.638962E-04 0.177489E-05 - masking and packing : 0.199917E+00 0.555326E-02 - queue fft : 0.167538E+01 0.465382E-01 - queue fft (serial) : 0.915092E+00 0.254192E-01 - queue fft (message passing): 0.629115E+00 0.174754E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:32:28 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 46 -208.52092699 2.3D-03 0.26108 0.06360 0.00004 0.00016 2500.8 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.715 0.100 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.306 0.615 9.637 > - reciprocal: b1=< 0.936 0.000 0.127 > - b2=< -0.008 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.716 b= 10.974 c= 9.745 - alpha= 86.381 beta= 97.650 gamma= 89.150 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64056458 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085223333E+03 -0.20477E-04 0.50185E-02 - 20 -0.2085223718E+03 -0.36476E-06 0.91327E-06 - 30 -0.2085223728E+03 -0.17965E-07 0.42225E-07 - 40 -0.2085223728E+03 -0.13166E-08 0.10735E-08 - 50 -0.2085223728E+03 -0.88508E-09 0.38812E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085223728E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2401895405E+02 ( 0.50039E+00/electron) - hartree energy : 0.4603746774E+02 ( 0.95911E+00/electron) - exc-corr energy : -0.5249592169E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2018835765E+03 ( -0.96135E+01/ion) - - kinetic (planewave) : 0.1474383349E+03 ( 0.30716E+01/electron) - V_local (planewave) : -0.1443393749E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.3279302414E+01 ( -0.68319E-01/electron) - V_Coul (planewave) : 0.9207493547E+02 ( 0.19182E+01/electron) - V_xc. (planewave) : -0.6787563902E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8370915267E+00 - - orbital energies: - 0.7061024E+00 ( 19.214eV) - 0.6112039E+00 ( 16.632eV) - 0.5770417E+00 ( 15.702eV) - 0.5622862E+00 ( 15.301eV) - 0.5553351E+00 ( 15.112eV) - 0.5478207E+00 ( 14.907eV) - 0.5391292E+00 ( 14.671eV) - 0.5389437E+00 ( 14.666eV) - 0.5245673E+00 ( 14.274eV) - 0.5127846E+00 ( 13.954eV) - 0.5046024E+00 ( 13.731eV) - 0.4965206E+00 ( 13.511eV) - 0.4731762E+00 ( 12.876eV) - 0.4623178E+00 ( 12.580eV) - 0.4607176E+00 ( 12.537eV) - 0.4271450E+00 ( 11.623eV) - 0.4231497E+00 ( 11.515eV) - 0.4166528E+00 ( 11.338eV) - 0.4016574E+00 ( 10.930eV) - 0.3854424E+00 ( 10.489eV) - 0.3581457E+00 ( 9.746eV) - 0.3534978E+00 ( 9.619eV) - 0.3398982E+00 ( 9.249eV) - 0.3260863E+00 ( 8.873eV) - 0.3203875E+00 ( 8.718eV) - 0.3194084E+00 ( 8.692eV) - 0.3134137E+00 ( 8.528eV) - 0.2981650E+00 ( 8.114eV) - 0.2712563E+00 ( 7.381eV) - 0.2338300E+00 ( 6.363eV) - 0.2112435E+00 ( 5.748eV) - 0.2014723E+00 ( 5.482eV) - 0.1845512E+00 ( 5.022eV) - 0.1806450E+00 ( 4.916eV) - 0.1636101E+00 ( 4.452eV) - 0.1496117E+00 ( 4.071eV) - -0.6243979E-01 ( -1.699eV) - -0.9457291E-01 ( -2.573eV) - -0.1147416E+00 ( -3.122eV) - -0.1273041E+00 ( -3.464eV) - -0.1382895E+00 ( -3.763eV) - -0.1423237E+00 ( -3.873eV) - -0.1765002E+00 ( -4.803eV) - -0.2297383E+00 ( -6.252eV) - -0.2522398E+00 ( -6.864eV) - -0.2862785E+00 ( -7.790eV) - -0.3173062E+00 ( -8.634eV) - -0.4006076E+00 ( -10.901eV) - - Total PSPW energy : -0.2085223728E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307892E+01 - main loop : 0.147280E+02 - epilogue : 0.384629E-01 - total : 0.178454E+02 - cputime/step: 0.150286E+00 ( 98 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118324E+00 0.120739E-02 - dot products : 0.278764E+01 0.284453E-01 - geodesic : 0.277344E+01 0.283005E-01 - ffm_dgemm : 0.496693E+00 0.506830E-02 - fmf_dgemm : 0.201863E+01 0.205982E-01 - m_diagonalize : 0.484693E-01 0.494585E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346926E+00 0.354007E-02 - local pseudopotentials : 0.602961E-03 0.615266E-05 - non-local pseudopotentials : 0.348760E+01 0.355878E-01 - hartree potentials : 0.134945E-01 0.137699E-03 - ion-ion interaction : 0.147761E+01 0.150777E-01 - structure factors : 0.112584E+00 0.114882E-02 - phase factors : 0.610352E-04 0.622808E-06 - masking and packing : 0.476808E+00 0.486539E-02 - queue fft : 0.456380E+01 0.465694E-01 - queue fft (serial) : 0.249341E+01 0.254430E-01 - queue fft (message passing): 0.171236E+01 0.174731E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:32:46 2011 <<< - Line search: - step= 0.50 grad=-4.1D-03 hess= 2.3D-03 energy= -208.522373 mode=downhill - new step= 0.87 predicted energy= -208.522690 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.716 0.100 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.308 0.618 9.637 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.717 b= 10.973 c= 9.745 - alpha= 86.364 beta= 97.659 gamma= 89.146 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64071696 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085226623E+03 -0.11102E-04 0.27267E-02 - 20 -0.2085226830E+03 -0.18899E-06 0.48741E-06 - 30 -0.2085226835E+03 -0.85821E-08 0.20449E-07 - 40 -0.2085226835E+03 -0.70725E-09 0.51330E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085226835E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2403619737E+02 ( 0.50075E+00/electron) - hartree energy : 0.4599903813E+02 ( 0.95831E+00/electron) - exc-corr energy : -0.5249286935E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019384632E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1474234371E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1442425266E+03 ( -0.30051E+01/electron) - V_nl (planewave) : -0.3271299703E+01 ( -0.68152E-01/electron) - V_Coul (planewave) : 0.9199807625E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6787148972E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369580995E+00 - - orbital energies: - 0.7056132E+00 ( 19.201eV) - 0.6114748E+00 ( 16.639eV) - 0.5770700E+00 ( 15.703eV) - 0.5623597E+00 ( 15.303eV) - 0.5547141E+00 ( 15.095eV) - 0.5469768E+00 ( 14.884eV) - 0.5395969E+00 ( 14.683eV) - 0.5388606E+00 ( 14.663eV) - 0.5251069E+00 ( 14.289eV) - 0.5127771E+00 ( 13.953eV) - 0.5045385E+00 ( 13.729eV) - 0.4954567E+00 ( 13.482eV) - 0.4732967E+00 ( 12.879eV) - 0.4630698E+00 ( 12.601eV) - 0.4610277E+00 ( 12.545eV) - 0.4276359E+00 ( 11.637eV) - 0.4233041E+00 ( 11.519eV) - 0.4167257E+00 ( 11.340eV) - 0.4007199E+00 ( 10.904eV) - 0.3865060E+00 ( 10.517eV) - 0.3583554E+00 ( 9.751eV) - 0.3530613E+00 ( 9.607eV) - 0.3401164E+00 ( 9.255eV) - 0.3256997E+00 ( 8.863eV) - 0.3210388E+00 ( 8.736eV) - 0.3193999E+00 ( 8.691eV) - 0.3140602E+00 ( 8.546eV) - 0.2981743E+00 ( 8.114eV) - 0.2712199E+00 ( 7.380eV) - 0.2342113E+00 ( 6.373eV) - 0.2119551E+00 ( 5.768eV) - 0.2023708E+00 ( 5.507eV) - 0.1841152E+00 ( 5.010eV) - 0.1814022E+00 ( 4.936eV) - 0.1649794E+00 ( 4.489eV) - 0.1502695E+00 ( 4.089eV) - -0.6097931E-01 ( -1.659eV) - -0.9473545E-01 ( -2.578eV) - -0.1142514E+00 ( -3.109eV) - -0.1290440E+00 ( -3.511eV) - -0.1376502E+00 ( -3.746eV) - -0.1424256E+00 ( -3.876eV) - -0.1763620E+00 ( -4.799eV) - -0.2296633E+00 ( -6.250eV) - -0.2522759E+00 ( -6.865eV) - -0.2846387E+00 ( -7.745eV) - -0.3172477E+00 ( -8.633eV) - -0.3998882E+00 ( -10.882eV) - - Total PSPW energy : -0.2085226835E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307559E+01 - main loop : 0.135029E+02 - epilogue : 0.386379E-01 - total : 0.166171E+02 - cputime/step: 0.148383E+00 ( 91 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.110305E+00 0.121214E-02 - dot products : 0.257723E+01 0.283212E-01 - geodesic : 0.263695E+01 0.289775E-01 - ffm_dgemm : 0.476434E+00 0.523554E-02 - fmf_dgemm : 0.192091E+01 0.211089E-01 - m_diagonalize : 0.466936E-01 0.513116E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.321816E+00 0.353644E-02 - local pseudopotentials : 0.765085E-03 0.840753E-05 - non-local pseudopotentials : 0.316656E+01 0.347973E-01 - hartree potentials : 0.126011E-01 0.138474E-03 - ion-ion interaction : 0.118167E+01 0.129854E-01 - structure factors : 0.964148E-01 0.105950E-02 - phase factors : 0.569820E-04 0.626176E-06 - masking and packing : 0.447877E+00 0.492173E-02 - queue fft : 0.425401E+01 0.467473E-01 - queue fft (serial) : 0.231852E+01 0.254782E-01 - queue fft (message passing): 0.160128E+01 0.175965E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:33:03 2011 <<< - - -------- - Step 47 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00565448 5.45517401 3.02371853 - 2 Si 14.0000 4.40270052 6.23604024 6.61296466 - 3 Si 14.0000 1.98852897 9.98745763 3.35127332 - 4 Si 14.0000 3.41982604 1.70375662 6.28540987 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.31380779 9.06874662 8.77295156 - 7 Mg 12.0000 4.09454721 2.62246763 0.86373163 - 8 O 8.0000 0.11931213 8.29928956 1.67302344 - 9 O 8.0000 5.28904288 3.39192469 7.96365975 - 10 O 8.0000 3.47258749 7.23550729 3.50607159 - 11 O 8.0000 1.93576751 4.45570696 6.13061160 - 12 O 8.0000 0.66310299 5.73927741 9.56311310 - 13 O 8.0000 4.74525202 5.95193684 0.07357009 - 14 O 8.0000 1.28997310 2.07331032 2.34495936 - 15 O 8.0000 4.11838190 9.61790393 7.29172383 - 16 O 8.0000 4.61447392 11.27624683 3.58912045 - 17 O 8.0000 0.79388108 0.41496742 6.04756274 - 18 O 8.0000 0.18471395 7.65134307 5.68163876 - 19 O 8.0000 5.22364105 4.03987118 3.95504443 - 20 H 1.0000 5.63832528 9.11837612 4.88050040 - 21 H 1.0000 -0.22997028 2.57283813 4.75618280 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.716 0.100 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.308 0.618 9.637 > - a= 6.717 b= 10.973 c= 9.745 - alpha= 86.364 beta= 97.659 gamma= 89.146 - omega= 710.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:03 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.716 0.100 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.308 0.618 9.637 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.717 b= 10.973 c= 9.745 - alpha= 86.364 beta= 97.659 gamma= 89.146 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64071696 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085226835E+03 -0.30862E-09 0.33565E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085226835E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2403619706E+02 ( 0.50075E+00/electron) - hartree energy : 0.4599903780E+02 ( 0.95831E+00/electron) - exc-corr energy : -0.5249286932E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019384632E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1474234375E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1442425262E+03 ( -0.30051E+01/electron) - V_nl (planewave) : -0.3271300099E+01 ( -0.68152E-01/electron) - V_Coul (planewave) : 0.9199807560E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6787148968E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369581020E+00 - - orbital energies: - 0.7056133E+00 ( 19.201eV) - 0.6114748E+00 ( 16.639eV) - 0.5770700E+00 ( 15.703eV) - 0.5623597E+00 ( 15.303eV) - 0.5547141E+00 ( 15.095eV) - 0.5469767E+00 ( 14.884eV) - 0.5395969E+00 ( 14.683eV) - 0.5388606E+00 ( 14.663eV) - 0.5251069E+00 ( 14.289eV) - 0.5127771E+00 ( 13.953eV) - 0.5045385E+00 ( 13.729eV) - 0.4954567E+00 ( 13.482eV) - 0.4732967E+00 ( 12.879eV) - 0.4630698E+00 ( 12.601eV) - 0.4610277E+00 ( 12.545eV) - 0.4276359E+00 ( 11.637eV) - 0.4233041E+00 ( 11.519eV) - 0.4167257E+00 ( 11.340eV) - 0.4007199E+00 ( 10.904eV) - 0.3865060E+00 ( 10.517eV) - 0.3583554E+00 ( 9.751eV) - 0.3530613E+00 ( 9.607eV) - 0.3401164E+00 ( 9.255eV) - 0.3256997E+00 ( 8.863eV) - 0.3210388E+00 ( 8.736eV) - 0.3193998E+00 ( 8.691eV) - 0.3140602E+00 ( 8.546eV) - 0.2981743E+00 ( 8.114eV) - 0.2712199E+00 ( 7.380eV) - 0.2342113E+00 ( 6.373eV) - 0.2119551E+00 ( 5.768eV) - 0.2023708E+00 ( 5.507eV) - 0.1841152E+00 ( 5.010eV) - 0.1814022E+00 ( 4.936eV) - 0.1649794E+00 ( 4.489eV) - 0.1502695E+00 ( 4.089eV) - -0.6097929E-01 ( -1.659eV) - -0.9473546E-01 ( -2.578eV) - -0.1142514E+00 ( -3.109eV) - -0.1290440E+00 ( -3.511eV) - -0.1376502E+00 ( -3.746eV) - -0.1424256E+00 ( -3.876eV) - -0.1763621E+00 ( -4.799eV) - -0.2296633E+00 ( -6.250eV) - -0.2522759E+00 ( -6.865eV) - -0.2846387E+00 ( -7.745eV) - -0.3172477E+00 ( -8.633eV) - -0.3998882E+00 ( -10.882eV) - - Total PSPW energy : -0.2085226835E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00208 0.00077 0.00908 ) - 2 Si ( 0.00208 -0.00077 -0.00908 ) - 3 Si ( -0.00246 -0.00702 -0.00402 ) - 4 Si ( 0.00246 0.00702 0.00402 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00410 -0.00307 -0.00068 ) - 7 Mg ( 0.00410 0.00307 0.00068 ) - 8 O ( -0.00273 0.00369 -0.00762 ) - 9 O ( 0.00273 -0.00369 0.00762 ) - 10 O ( 0.00327 -0.00367 -0.00446 ) - 11 O ( -0.00327 0.00367 0.00446 ) - 12 O ( -0.00218 0.00170 0.00254 ) - 13 O ( 0.00218 -0.00170 -0.00254 ) - 14 O ( -0.00270 -0.00109 0.00044 ) - 15 O ( 0.00270 0.00109 -0.00044 ) - 16 O ( 0.00814 0.00263 0.00033 ) - 17 O ( -0.00814 -0.00263 -0.00033 ) - 18 O ( -0.00380 -0.00181 -0.00070 ) - 19 O ( 0.00380 0.00181 0.00070 ) - 20 H ( 0.00013 0.00275 0.00473 ) - 21 H ( -0.00013 -0.00275 -0.00473 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.300973E-01 - |F|/nion = 0.143321E-02 - max|Fatom|= 0.934335E-02 ( 0.480eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01026 -0.00988 0.01657 ) - ( -0.02002 0.00985 -0.02694 ) - ( 0.02413 -0.02398 0.00182 ) - =================================================== - |S| = 0.53498E-01 - pressure = 0.469E-03 au - = 0.138E+00 Mbar - = 0.138E+02 GPa - = 0.136E+06 atm + |S| = 0.56287E-01 + pressure = -.651E-03 au + = -.191E+00 Mbar + = -.191E+02 GPa + = -.189E+06 atm dE/da = -0.01055 - dE/db = 0.00985 - dE/dc = -0.00213 - dE/dalpha = 0.26560 - dE/dbeta = -0.16247 - dE/dgamma = 0.14413 + dE/db = 0.00748 + dE/dc = -0.00357 + dE/dalpha = 0.26106 + dE/dbeta = -0.19786 + dE/dgamma = 0.14184 output psi filename:/scratch/talc2/talc2.movecs @@ -52651,11670 +48668,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224350E+00 - main loop : 0.554494E+01 - epilogue : 0.362279E-01 - total : 0.580551E+01 - cputime/step: 0.138623E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.305105E+01 + main loop : 0.107160E+02 + epilogue : 0.377109E-01 + total : 0.138048E+02 + cputime/step: 0.274770E+00 ( 39 evalulations, 17 linesearches) Time spent doing total step - FFTs : 0.329266E-01 0.823164E-02 - dot products : 0.327735E+00 0.819337E-01 - geodesic : 0.446928E-01 0.111732E-01 - ffm_dgemm : 0.143054E-01 0.357634E-02 - fmf_dgemm : 0.417891E-01 0.104473E-01 - m_diagonalize : 0.247216E-02 0.618041E-03 + FFTs : 0.747662E-01 0.191708E-02 + dot products : 0.137876E+01 0.353528E-01 + geodesic : 0.106661E+01 0.273490E-01 + ffm_dgemm : 0.203656E+00 0.522195E-02 + fmf_dgemm : 0.860310E+00 0.220592E-01 + m_diagonalize : 0.206871E-01 0.530439E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141768E-01 0.354421E-02 - local pseudopotentials : 0.427771E-02 0.106943E-02 - non-local pseudopotentials : 0.528425E+00 0.132106E+00 - hartree potentials : 0.566721E-03 0.141680E-03 - ion-ion interaction : 0.124013E+01 0.310033E+00 - structure factors : 0.312946E-01 0.782365E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.489655E-01 0.122414E-01 - queue fft : 0.195313E+00 0.488283E-01 - queue fft (serial) : 0.102942E+00 0.257355E-01 - queue fft (message passing): 0.777733E-01 0.194433E-01 + exchange correlation : 0.137681E+00 0.353028E-02 + local pseudopotentials : 0.457454E-02 0.117296E-03 + non-local pseudopotentials : 0.189181E+01 0.485078E-01 + hartree potentials : 0.607443E-02 0.155755E-03 + ion-ion interaction : 0.154041E+01 0.394978E-01 + structure factors : 0.631182E-01 0.161842E-02 + phase factors : 0.610352E-04 0.156500E-05 + masking and packing : 0.191532E+00 0.491107E-02 + queue fft : 0.178189E+01 0.456894E-01 + queue fft (serial) : 0.977503E+00 0.250642E-01 + queue fft (message passing): 0.653564E+00 0.167581E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:33:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:48:51 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 47 -208.52268354 -1.8D-03 0.26560 0.05336 0.00185 0.00779 2541.1 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995805416332 47.99999999999999 4.1945836684931237E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.102 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.314 0.630 9.635 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.967 c= 9.745 - alpha= 86.290 beta= 97.693 gamma= 89.132 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64134601 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085206035E+03 -0.25614E-05 0.47626E-03 - 20 -0.2085206082E+03 -0.43092E-07 0.13117E-06 - 30 -0.2085206084E+03 -0.35962E-08 0.29044E-08 - 40 -0.2085206084E+03 -0.72433E-09 0.10927E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085206084E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2404016650E+02 ( 0.50084E+00/electron) - hartree energy : 0.4597313718E+02 ( 0.95777E+00/electron) - exc-corr energy : -0.5249322791E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019662276E+03 ( -0.96174E+01/ion) - - kinetic (planewave) : 0.1474195632E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1441861874E+03 ( -0.30039E+01/electron) - V_nl (planewave) : -0.3267665832E+01 ( -0.68076E-01/electron) - V_Coul (planewave) : 0.9194627437E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787181783E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369268909E+00 - - orbital energies: - 0.7057113E+00 ( 19.204eV) - 0.6116726E+00 ( 16.645eV) - 0.5769315E+00 ( 15.699eV) - 0.5618426E+00 ( 15.289eV) - 0.5546239E+00 ( 15.092eV) - 0.5474848E+00 ( 14.898eV) - 0.5396064E+00 ( 14.684eV) - 0.5389668E+00 ( 14.666eV) - 0.5251534E+00 ( 14.290eV) - 0.5128216E+00 ( 13.955eV) - 0.5044906E+00 ( 13.728eV) - 0.4955630E+00 ( 13.485eV) - 0.4732896E+00 ( 12.879eV) - 0.4632970E+00 ( 12.607eV) - 0.4612717E+00 ( 12.552eV) - 0.4280606E+00 ( 11.648eV) - 0.4234895E+00 ( 11.524eV) - 0.4169567E+00 ( 11.346eV) - 0.4008194E+00 ( 10.907eV) - 0.3865533E+00 ( 10.519eV) - 0.3585555E+00 ( 9.757eV) - 0.3529630E+00 ( 9.605eV) - 0.3402055E+00 ( 9.258eV) - 0.3258760E+00 ( 8.868eV) - 0.3210047E+00 ( 8.735eV) - 0.3192555E+00 ( 8.687eV) - 0.3139508E+00 ( 8.543eV) - 0.2980145E+00 ( 8.109eV) - 0.2711871E+00 ( 7.379eV) - 0.2342366E+00 ( 6.374eV) - 0.2117808E+00 ( 5.763eV) - 0.2023045E+00 ( 5.505eV) - 0.1841168E+00 ( 5.010eV) - 0.1814370E+00 ( 4.937eV) - 0.1649852E+00 ( 4.490eV) - 0.1505630E+00 ( 4.097eV) - -0.6135221E-01 ( -1.669eV) - -0.9476525E-01 ( -2.579eV) - -0.1144686E+00 ( -3.115eV) - -0.1289578E+00 ( -3.509eV) - -0.1378418E+00 ( -3.751eV) - -0.1424991E+00 ( -3.878eV) - -0.1761876E+00 ( -4.794eV) - -0.2296014E+00 ( -6.248eV) - -0.2522902E+00 ( -6.865eV) - -0.2843664E+00 ( -7.738eV) - -0.3167902E+00 ( -8.620eV) - -0.3998389E+00 ( -10.880eV) - - Total PSPW energy : -0.2085206084E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308746E+01 - main loop : 0.125326E+02 - epilogue : 0.365300E-01 - total : 0.156566E+02 - cputime/step: 0.147443E+00 ( 85 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.103495E+00 0.121759E-02 - dot products : 0.229547E+01 0.270055E-01 - geodesic : 0.225500E+01 0.265294E-01 - ffm_dgemm : 0.430527E+00 0.506503E-02 - fmf_dgemm : 0.178206E+01 0.209655E-01 - m_diagonalize : 0.415223E-01 0.488497E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.301267E+00 0.354432E-02 - local pseudopotentials : 0.545025E-03 0.641206E-05 - non-local pseudopotentials : 0.299952E+01 0.352885E-01 - hartree potentials : 0.113068E-01 0.133021E-03 - ion-ion interaction : 0.118230E+01 0.139094E-01 - structure factors : 0.924370E-01 0.108749E-02 - phase factors : 0.691414E-04 0.813428E-06 - masking and packing : 0.438175E+00 0.515500E-02 - queue fft : 0.400614E+01 0.471311E-01 - queue fft (serial) : 0.216047E+01 0.254173E-01 - queue fft (message passing): 0.153326E+01 0.180383E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:33:24 2011 <<< - Line search: - step= 0.90 grad=-9.8D-04 hess= 3.7D-03 energy= -208.520608 mode=bracket - new step= 0.13 predicted energy= -208.522750 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.717 0.100 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.309 0.620 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.718 b= 10.972 c= 9.745 - alpha= 86.353 beta= 97.664 gamma= 89.144 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64081099 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228096E+03 -0.22297E-05 0.34696E-03 - 20 -0.2085228137E+03 -0.36878E-07 0.11877E-06 - 30 -0.2085228138E+03 -0.30220E-08 0.25192E-08 - 40 -0.2085228138E+03 -0.86243E-09 0.76724E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228138E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2403671410E+02 ( 0.50076E+00/electron) - hartree energy : 0.4599552745E+02 ( 0.95824E+00/electron) - exc-corr energy : -0.5249300214E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019426427E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1474240785E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1442352339E+03 ( -0.30049E+01/electron) - V_nl (planewave) : -0.3271541072E+01 ( -0.68157E-01/electron) - V_Coul (planewave) : 0.9199105490E+02 ( 0.19165E+01/electron) - V_xc. (planewave) : -0.6787164436E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369553038E+00 - - orbital energies: - 0.7056278E+00 ( 19.201eV) - 0.6114719E+00 ( 16.639eV) - 0.5770411E+00 ( 15.702eV) - 0.5622767E+00 ( 15.300eV) - 0.5546867E+00 ( 15.094eV) - 0.5470612E+00 ( 14.886eV) - 0.5395896E+00 ( 14.683eV) - 0.5388769E+00 ( 14.664eV) - 0.5251185E+00 ( 14.289eV) - 0.5127778E+00 ( 13.954eV) - 0.5045248E+00 ( 13.729eV) - 0.4954825E+00 ( 13.483eV) - 0.4733057E+00 ( 12.879eV) - 0.4630995E+00 ( 12.602eV) - 0.4610655E+00 ( 12.546eV) - 0.4276958E+00 ( 11.638eV) - 0.4233314E+00 ( 11.520eV) - 0.4167591E+00 ( 11.341eV) - 0.4007259E+00 ( 10.904eV) - 0.3865173E+00 ( 10.518eV) - 0.3583823E+00 ( 9.752eV) - 0.3530468E+00 ( 9.607eV) - 0.3401274E+00 ( 9.255eV) - 0.3257330E+00 ( 8.864eV) - 0.3210336E+00 ( 8.736eV) - 0.3193806E+00 ( 8.691eV) - 0.3140455E+00 ( 8.546eV) - 0.2981544E+00 ( 8.113eV) - 0.2712099E+00 ( 7.380eV) - 0.2342109E+00 ( 6.373eV) - 0.2119273E+00 ( 5.767eV) - 0.2023595E+00 ( 5.507eV) - 0.1841127E+00 ( 5.010eV) - 0.1814076E+00 ( 4.936eV) - 0.1649805E+00 ( 4.489eV) - 0.1503061E+00 ( 4.090eV) - -0.6103653E-01 ( -1.661eV) - -0.9473435E-01 ( -2.578eV) - -0.1142796E+00 ( -3.110eV) - -0.1290247E+00 ( -3.511eV) - -0.1376749E+00 ( -3.746eV) - -0.1424301E+00 ( -3.876eV) - -0.1763357E+00 ( -4.798eV) - -0.2296514E+00 ( -6.249eV) - -0.2522708E+00 ( -6.865eV) - -0.2845984E+00 ( -7.744eV) - -0.3171803E+00 ( -8.631eV) - -0.3998797E+00 ( -10.881eV) - - Total PSPW energy : -0.2085228138E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307242E+01 - main loop : 0.117381E+02 - epilogue : 0.353060E-01 - total : 0.148458E+02 - cputime/step: 0.152443E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.934422E-01 0.121354E-02 - dot products : 0.222895E+01 0.289474E-01 - geodesic : 0.224048E+01 0.290971E-01 - ffm_dgemm : 0.412549E+00 0.535778E-02 - fmf_dgemm : 0.164649E+01 0.213830E-01 - m_diagonalize : 0.403793E-01 0.524406E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272168E+00 0.353465E-02 - local pseudopotentials : 0.560045E-03 0.727331E-05 - non-local pseudopotentials : 0.279095E+01 0.362461E-01 - hartree potentials : 0.108330E-01 0.140689E-03 - ion-ion interaction : 0.118193E+01 0.153497E-01 - structure factors : 0.905416E-01 0.117586E-02 - phase factors : 0.629425E-04 0.817435E-06 - masking and packing : 0.375742E+00 0.487977E-02 - queue fft : 0.357060E+01 0.463714E-01 - queue fft (serial) : 0.195405E+01 0.253773E-01 - queue fft (message passing): 0.133621E+01 0.173533E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:33:39 2011 <<< - - -------- - Step 48 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00561653 5.45508920 3.02410758 - 2 Si 14.0000 4.40243437 6.23733616 6.61233534 - 3 Si 14.0000 1.98867797 9.98706910 3.35087052 - 4 Si 14.0000 3.41937292 1.70535626 6.28557241 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.31328281 9.06971422 8.77283896 - 7 Mg 12.0000 4.09476808 2.62271113 0.86360396 - 8 O 8.0000 0.11906265 8.29893893 1.67283800 - 9 O 8.0000 5.28898825 3.39348643 7.96360493 - 10 O 8.0000 3.47308722 7.23532174 3.50590587 - 11 O 8.0000 1.93496368 4.45710361 6.13053705 - 12 O 8.0000 0.66215591 5.74090029 9.56321443 - 13 O 8.0000 4.74589498 5.95152507 0.07322849 - 14 O 8.0000 1.28972501 2.07299307 2.34482190 - 15 O 8.0000 4.11832588 9.61943229 7.29162103 - 16 O 8.0000 4.61494992 11.27625179 3.58906672 - 17 O 8.0000 0.79310097 0.41617357 6.04737621 - 18 O 8.0000 0.18377833 7.65185224 5.68139034 - 19 O 8.0000 5.22427257 4.04057312 3.95505258 - 20 H 1.0000 5.63903504 9.12000800 4.88047138 - 21 H 1.0000 -0.23098414 2.57241736 4.75597155 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.717 0.100 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.309 0.620 9.636 > - a= 6.718 b= 10.972 c= 9.745 - alpha= 86.353 beta= 97.664 gamma= 89.144 - omega= 710.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:39 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.717 0.100 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.309 0.620 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.718 b= 10.972 c= 9.745 - alpha= 86.353 beta= 97.664 gamma= 89.144 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64081099 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228138E+03 -0.36616E-09 0.39926E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228138E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2403671436E+02 ( 0.50076E+00/electron) - hartree energy : 0.4599552773E+02 ( 0.95824E+00/electron) - exc-corr energy : -0.5249300215E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019426427E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1474240786E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1442352338E+03 ( -0.30049E+01/electron) - V_nl (planewave) : -0.3271541505E+01 ( -0.68157E-01/electron) - V_Coul (planewave) : 0.9199105546E+02 ( 0.19165E+01/electron) - V_xc. (planewave) : -0.6787164439E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369553020E+00 - - orbital energies: - 0.7056278E+00 ( 19.201eV) - 0.6114719E+00 ( 16.639eV) - 0.5770411E+00 ( 15.702eV) - 0.5622767E+00 ( 15.300eV) - 0.5546867E+00 ( 15.094eV) - 0.5470612E+00 ( 14.886eV) - 0.5395896E+00 ( 14.683eV) - 0.5388769E+00 ( 14.664eV) - 0.5251184E+00 ( 14.289eV) - 0.5127778E+00 ( 13.954eV) - 0.5045248E+00 ( 13.729eV) - 0.4954825E+00 ( 13.483eV) - 0.4733057E+00 ( 12.879eV) - 0.4630995E+00 ( 12.602eV) - 0.4610655E+00 ( 12.546eV) - 0.4276958E+00 ( 11.638eV) - 0.4233314E+00 ( 11.520eV) - 0.4167591E+00 ( 11.341eV) - 0.4007259E+00 ( 10.904eV) - 0.3865173E+00 ( 10.518eV) - 0.3583823E+00 ( 9.752eV) - 0.3530468E+00 ( 9.607eV) - 0.3401274E+00 ( 9.255eV) - 0.3257330E+00 ( 8.864eV) - 0.3210336E+00 ( 8.736eV) - 0.3193806E+00 ( 8.691eV) - 0.3140455E+00 ( 8.546eV) - 0.2981544E+00 ( 8.113eV) - 0.2712099E+00 ( 7.380eV) - 0.2342110E+00 ( 6.373eV) - 0.2119273E+00 ( 5.767eV) - 0.2023595E+00 ( 5.507eV) - 0.1841127E+00 ( 5.010eV) - 0.1814076E+00 ( 4.936eV) - 0.1649805E+00 ( 4.489eV) - 0.1503061E+00 ( 4.090eV) - -0.6103654E-01 ( -1.661eV) - -0.9473433E-01 ( -2.578eV) - -0.1142796E+00 ( -3.110eV) - -0.1290247E+00 ( -3.511eV) - -0.1376749E+00 ( -3.746eV) - -0.1424301E+00 ( -3.876eV) - -0.1763357E+00 ( -4.798eV) - -0.2296514E+00 ( -6.249eV) - -0.2522708E+00 ( -6.865eV) - -0.2845984E+00 ( -7.744eV) - -0.3171803E+00 ( -8.631eV) - -0.3998797E+00 ( -10.881eV) - - Total PSPW energy : -0.2085228138E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00197 0.00087 0.00896 ) - 2 Si ( 0.00197 -0.00087 -0.00896 ) - 3 Si ( -0.00222 -0.00688 -0.00385 ) - 4 Si ( 0.00222 0.00688 0.00385 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00405 -0.00297 -0.00078 ) - 7 Mg ( 0.00405 0.00297 0.00078 ) - 8 O ( -0.00268 0.00355 -0.00748 ) - 9 O ( 0.00268 -0.00355 0.00748 ) - 10 O ( 0.00313 -0.00346 -0.00457 ) - 11 O ( -0.00313 0.00346 0.00457 ) - 12 O ( -0.00212 0.00168 0.00233 ) - 13 O ( 0.00212 -0.00168 -0.00233 ) - 14 O ( -0.00260 -0.00063 0.00046 ) - 15 O ( 0.00260 0.00063 -0.00046 ) - 16 O ( 0.00774 0.00245 0.00039 ) - 17 O ( -0.00774 -0.00245 -0.00039 ) - 18 O ( -0.00360 -0.00157 -0.00060 ) - 19 O ( 0.00360 0.00157 0.00060 ) - 20 H ( 0.00005 0.00277 0.00465 ) - 21 H ( -0.00005 -0.00277 -0.00465 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.292394E-01 - |F|/nion = 0.139235E-02 - max|Fatom|= 0.921668E-02 ( 0.474eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00969 -0.00978 0.01638 ) - ( -0.01979 0.00950 -0.02658 ) - ( 0.02383 -0.02366 0.00170 ) - =================================================== - |S| = 0.52701E-01 - pressure = 0.506E-03 au - = 0.149E+00 Mbar - = 0.149E+02 GPa - = 0.147E+06 atm - - - dE/da = -0.00999 - dE/db = 0.00950 - dE/dc = -0.00221 - dE/dalpha = 0.26200 - dE/dbeta = -0.16047 - dE/dgamma = 0.14257 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222105E+00 - main loop : 0.554599E+01 - epilogue : 0.359960E-01 - total : 0.580409E+01 - cputime/step: 0.138650E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.339718E-01 0.849295E-02 - dot products : 0.325552E+00 0.813879E-01 - geodesic : 0.444915E-01 0.111229E-01 - ffm_dgemm : 0.147152E-01 0.367880E-02 - fmf_dgemm : 0.421100E-01 0.105275E-01 - m_diagonalize : 0.252891E-02 0.632226E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142562E-01 0.356406E-02 - local pseudopotentials : 0.486684E-02 0.121671E-02 - non-local pseudopotentials : 0.509721E+00 0.127430E+00 - hartree potentials : 0.537872E-03 0.134468E-03 - ion-ion interaction : 0.124052E+01 0.310131E+00 - structure factors : 0.318038E-01 0.795096E-02 - phase factors : 0.658035E-04 0.164509E-04 - masking and packing : 0.492654E-01 0.123163E-01 - queue fft : 0.192986E+00 0.482465E-01 - queue fft (serial) : 0.102643E+00 0.256606E-01 - queue fft (message passing): 0.759974E-01 0.189993E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:33:45 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 48 -208.52281385 -1.3D-04 0.26200 0.05239 0.00014 0.00091 2577.4 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991672262029 48.00000000000000 8.3277379708590615E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.104 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.323 0.653 9.632 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.040 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.723 b= 10.965 c= 9.745 - alpha= 86.157 beta= 97.740 gamma= 89.113 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64165191 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085190346E+03 -0.68889E-05 0.10444E-02 - 20 -0.2085190474E+03 -0.10734E-06 0.34644E-06 - 30 -0.2085190477E+03 -0.86975E-08 0.62279E-08 - 40 -0.2085190477E+03 -0.77445E-09 0.41836E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085190477E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2405859407E+02 ( 0.50122E+00/electron) - hartree energy : 0.4595005304E+02 ( 0.95729E+00/electron) - exc-corr energy : -0.5249504413E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020065592E+03 ( -0.96194E+01/ion) - - kinetic (planewave) : 0.1474237071E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441248544E+03 ( -0.30026E+01/electron) - V_nl (planewave) : -0.3266350150E+01 ( -0.68049E-01/electron) - V_Coul (planewave) : 0.9190010608E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787401456E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8368064774E+00 - - orbital energies: - 0.7056004E+00 ( 19.201eV) - 0.6119292E+00 ( 16.652eV) - 0.5769557E+00 ( 15.700eV) - 0.5617320E+00 ( 15.286eV) - 0.5546411E+00 ( 15.093eV) - 0.5478094E+00 ( 14.907eV) - 0.5403558E+00 ( 14.704eV) - 0.5391670E+00 ( 14.672eV) - 0.5256282E+00 ( 14.303eV) - 0.5130840E+00 ( 13.962eV) - 0.5046105E+00 ( 13.731eV) - 0.4955757E+00 ( 13.485eV) - 0.4733192E+00 ( 12.880eV) - 0.4635884E+00 ( 12.615eV) - 0.4616331E+00 ( 12.562eV) - 0.4285338E+00 ( 11.661eV) - 0.4237020E+00 ( 11.530eV) - 0.4173810E+00 ( 11.358eV) - 0.4008801E+00 ( 10.909eV) - 0.3868677E+00 ( 10.527eV) - 0.3588618E+00 ( 9.765eV) - 0.3529476E+00 ( 9.604eV) - 0.3403732E+00 ( 9.262eV) - 0.3262649E+00 ( 8.878eV) - 0.3210468E+00 ( 8.736eV) - 0.3193108E+00 ( 8.689eV) - 0.3141999E+00 ( 8.550eV) - 0.2979442E+00 ( 8.108eV) - 0.2713214E+00 ( 7.383eV) - 0.2343372E+00 ( 6.377eV) - 0.2117863E+00 ( 5.763eV) - 0.2024444E+00 ( 5.509eV) - 0.1841958E+00 ( 5.012eV) - 0.1817646E+00 ( 4.946eV) - 0.1652643E+00 ( 4.497eV) - 0.1509410E+00 ( 4.107eV) - -0.6104148E-01 ( -1.661eV) - -0.9444120E-01 ( -2.570eV) - -0.1144381E+00 ( -3.114eV) - -0.1288337E+00 ( -3.506eV) - -0.1377416E+00 ( -3.748eV) - -0.1425371E+00 ( -3.879eV) - -0.1759694E+00 ( -4.788eV) - -0.2293974E+00 ( -6.242eV) - -0.2522916E+00 ( -6.865eV) - -0.2839655E+00 ( -7.727eV) - -0.3163575E+00 ( -8.609eV) - -0.3996872E+00 ( -10.876eV) - - Total PSPW energy : -0.2085190477E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308243E+01 - main loop : 0.128281E+02 - epilogue : 0.356550E-01 - total : 0.159462E+02 - cputime/step: 0.147449E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.108290E+00 0.124471E-02 - dot products : 0.231686E+01 0.266306E-01 - geodesic : 0.243002E+01 0.279312E-01 - ffm_dgemm : 0.476524E+00 0.547729E-02 - fmf_dgemm : 0.189545E+01 0.217867E-01 - m_diagonalize : 0.457349E-01 0.525688E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308230E+00 0.354287E-02 - local pseudopotentials : 0.555038E-03 0.637975E-05 - non-local pseudopotentials : 0.284465E+01 0.326972E-01 - hartree potentials : 0.116403E-01 0.133797E-03 - ion-ion interaction : 0.118196E+01 0.135857E-01 - structure factors : 0.900798E-01 0.103540E-02 - phase factors : 0.560284E-04 0.644004E-06 - masking and packing : 0.465606E+00 0.535180E-02 - queue fft : 0.421597E+01 0.484594E-01 - queue fft (serial) : 0.225407E+01 0.259089E-01 - queue fft (message passing): 0.163890E+01 0.188379E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:34:01 2011 <<< - Line search: - step= 0.90 grad=-2.0D-03 hess= 6.8D-03 energy= -208.519048 mode=bracket - new step= 0.14 predicted energy= -208.522955 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.311 0.625 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.971 c= 9.745 - alpha= 86.322 beta= 97.676 gamma= 89.139 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64094502 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085230795E+03 -0.57442E-05 0.74542E-03 - 20 -0.2085230902E+03 -0.89610E-07 0.30435E-06 - 30 -0.2085230905E+03 -0.75593E-08 0.53524E-08 - 40 -0.2085230905E+03 -0.87606E-09 0.31789E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085230905E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2404007424E+02 ( 0.50083E+00/electron) - hartree energy : 0.4598902702E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249348585E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019528854E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1474264726E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1442199132E+03 ( -0.30046E+01/electron) - V_nl (planewave) : -0.3272305656E+01 ( -0.68173E-01/electron) - V_Coul (planewave) : 0.9197805404E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787223355E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369351595E+00 - - orbital energies: - 0.7056223E+00 ( 19.201eV) - 0.6115079E+00 ( 16.640eV) - 0.5770174E+00 ( 15.702eV) - 0.5621810E+00 ( 15.298eV) - 0.5546571E+00 ( 15.093eV) - 0.5471971E+00 ( 14.890eV) - 0.5396686E+00 ( 14.685eV) - 0.5389212E+00 ( 14.665eV) - 0.5252012E+00 ( 14.292eV) - 0.5128287E+00 ( 13.955eV) - 0.5045281E+00 ( 13.729eV) - 0.4955099E+00 ( 13.484eV) - 0.4733283E+00 ( 12.880eV) - 0.4631737E+00 ( 12.604eV) - 0.4611482E+00 ( 12.549eV) - 0.4278206E+00 ( 11.642eV) - 0.4233867E+00 ( 11.521eV) - 0.4168504E+00 ( 11.343eV) - 0.4007330E+00 ( 10.905eV) - 0.3865805E+00 ( 10.519eV) - 0.3584574E+00 ( 9.754eV) - 0.3530237E+00 ( 9.606eV) - 0.3401705E+00 ( 9.257eV) - 0.3258260E+00 ( 8.866eV) - 0.3210342E+00 ( 8.736eV) - 0.3193650E+00 ( 8.690eV) - 0.3140750E+00 ( 8.546eV) - 0.2981272E+00 ( 8.113eV) - 0.2712157E+00 ( 7.380eV) - 0.2342317E+00 ( 6.374eV) - 0.2119087E+00 ( 5.766eV) - 0.2023744E+00 ( 5.507eV) - 0.1841161E+00 ( 5.010eV) - 0.1814627E+00 ( 4.938eV) - 0.1650220E+00 ( 4.491eV) - 0.1503981E+00 ( 4.093eV) - -0.6103817E-01 ( -1.661eV) - -0.9467508E-01 ( -2.576eV) - -0.1142977E+00 ( -3.110eV) - -0.1289793E+00 ( -3.510eV) - -0.1376782E+00 ( -3.746eV) - -0.1424333E+00 ( -3.876eV) - -0.1762789E+00 ( -4.797eV) - -0.2296050E+00 ( -6.248eV) - -0.2522575E+00 ( -6.864eV) - -0.2844965E+00 ( -7.742eV) - -0.3170490E+00 ( -8.627eV) - -0.3998447E+00 ( -10.880eV) - - Total PSPW energy : -0.2085230905E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307340E+01 - main loop : 0.127410E+02 - epilogue : 0.431731E-01 - total : 0.158575E+02 - cputime/step: 0.149894E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103185E+00 0.121394E-02 - dot products : 0.243155E+01 0.286064E-01 - geodesic : 0.244418E+01 0.287551E-01 - ffm_dgemm : 0.449302E+00 0.528591E-02 - fmf_dgemm : 0.180277E+01 0.212091E-01 - m_diagonalize : 0.441012E-01 0.518838E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300598E+00 0.353644E-02 - local pseudopotentials : 0.774860E-03 0.911600E-05 - non-local pseudopotentials : 0.303131E+01 0.356624E-01 - hartree potentials : 0.118558E-01 0.139480E-03 - ion-ion interaction : 0.118206E+01 0.139066E-01 - structure factors : 0.947654E-01 0.111489E-02 - phase factors : 0.600815E-04 0.706841E-06 - masking and packing : 0.418749E+00 0.492645E-02 - queue fft : 0.395060E+01 0.464776E-01 - queue fft (serial) : 0.215745E+01 0.253817E-01 - queue fft (message passing): 0.148310E+01 0.174482E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:34:17 2011 <<< - - -------- - Step 49 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00532172 5.45597007 3.02477609 - 2 Si 14.0000 4.40128973 6.24112700 6.61103131 - 3 Si 14.0000 1.98855990 9.98750929 3.35009260 - 4 Si 14.0000 3.41805155 1.70958779 6.28571480 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.31160573 9.07365912 8.77238036 - 7 Mg 12.0000 4.09500572 2.62343796 0.86342704 - 8 O 8.0000 0.11852751 8.29896289 1.67241082 - 9 O 8.0000 5.28808394 3.39813418 7.96339657 - 10 O 8.0000 3.47371334 7.23613841 3.50535549 - 11 O 8.0000 1.93289810 4.46095867 6.13045190 - 12 O 8.0000 0.65997283 5.74594328 9.56313289 - 13 O 8.0000 4.74663861 5.95115379 0.07267451 - 14 O 8.0000 1.28913606 2.07350320 2.34457876 - 15 O 8.0000 4.11747538 9.62359387 7.29122864 - 16 O 8.0000 4.61513261 11.27743561 3.58888967 - 17 O 8.0000 0.79147884 0.41966147 6.04691773 - 18 O 8.0000 0.18185770 7.65423844 5.68089672 - 19 O 8.0000 5.22475375 4.04285864 3.95491068 - 20 H 1.0000 5.63900255 9.12439339 4.88012062 - 21 H 1.0000 -0.23239111 2.57270369 4.75568678 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.311 0.625 9.636 > - a= 6.719 b= 10.971 c= 9.745 - alpha= 86.322 beta= 97.676 gamma= 89.139 - omega= 710.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:17 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.311 0.625 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.971 c= 9.745 - alpha= 86.322 beta= 97.676 gamma= 89.139 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64094502 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085230905E+03 -0.37602E-09 0.43999E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085230905E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2404007445E+02 ( 0.50083E+00/electron) - hartree energy : 0.4598902725E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249348593E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019528854E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1474264734E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1442199134E+03 ( -0.30046E+01/electron) - V_nl (planewave) : -0.3272306340E+01 ( -0.68173E-01/electron) - V_Coul (planewave) : 0.9197805449E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787223365E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369351590E+00 - - orbital energies: - 0.7056223E+00 ( 19.201eV) - 0.6115079E+00 ( 16.640eV) - 0.5770174E+00 ( 15.702eV) - 0.5621810E+00 ( 15.298eV) - 0.5546571E+00 ( 15.093eV) - 0.5471972E+00 ( 14.890eV) - 0.5396686E+00 ( 14.685eV) - 0.5389212E+00 ( 14.665eV) - 0.5252012E+00 ( 14.292eV) - 0.5128287E+00 ( 13.955eV) - 0.5045281E+00 ( 13.729eV) - 0.4955099E+00 ( 13.484eV) - 0.4733282E+00 ( 12.880eV) - 0.4631737E+00 ( 12.604eV) - 0.4611482E+00 ( 12.549eV) - 0.4278207E+00 ( 11.642eV) - 0.4233867E+00 ( 11.521eV) - 0.4168504E+00 ( 11.343eV) - 0.4007330E+00 ( 10.905eV) - 0.3865805E+00 ( 10.519eV) - 0.3584574E+00 ( 9.754eV) - 0.3530237E+00 ( 9.606eV) - 0.3401705E+00 ( 9.257eV) - 0.3258260E+00 ( 8.866eV) - 0.3210342E+00 ( 8.736eV) - 0.3193650E+00 ( 8.690eV) - 0.3140750E+00 ( 8.546eV) - 0.2981272E+00 ( 8.113eV) - 0.2712157E+00 ( 7.380eV) - 0.2342317E+00 ( 6.374eV) - 0.2119087E+00 ( 5.766eV) - 0.2023744E+00 ( 5.507eV) - 0.1841161E+00 ( 5.010eV) - 0.1814626E+00 ( 4.938eV) - 0.1650220E+00 ( 4.491eV) - 0.1503981E+00 ( 4.093eV) - -0.6103816E-01 ( -1.661eV) - -0.9467506E-01 ( -2.576eV) - -0.1142978E+00 ( -3.110eV) - -0.1289793E+00 ( -3.510eV) - -0.1376782E+00 ( -3.746eV) - -0.1424333E+00 ( -3.876eV) - -0.1762789E+00 ( -4.797eV) - -0.2296050E+00 ( -6.248eV) - -0.2522575E+00 ( -6.864eV) - -0.2844965E+00 ( -7.742eV) - -0.3170489E+00 ( -8.627eV) - -0.3998447E+00 ( -10.880eV) - - Total PSPW energy : -0.2085230905E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00181 0.00099 0.00872 ) - 2 Si ( 0.00181 -0.00099 -0.00872 ) - 3 Si ( -0.00192 -0.00670 -0.00346 ) - 4 Si ( 0.00192 0.00670 0.00346 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00399 -0.00282 -0.00089 ) - 7 Mg ( 0.00399 0.00282 0.00089 ) - 8 O ( -0.00263 0.00332 -0.00725 ) - 9 O ( 0.00263 -0.00332 0.00725 ) - 10 O ( 0.00288 -0.00315 -0.00474 ) - 11 O ( -0.00288 0.00315 0.00474 ) - 12 O ( -0.00212 0.00172 0.00205 ) - 13 O ( 0.00212 -0.00172 -0.00205 ) - 14 O ( -0.00249 -0.00011 0.00051 ) - 15 O ( 0.00249 0.00011 -0.00051 ) - 16 O ( 0.00725 0.00221 0.00048 ) - 17 O ( -0.00725 -0.00221 -0.00048 ) - 18 O ( -0.00330 -0.00110 -0.00048 ) - 19 O ( 0.00330 0.00110 0.00048 ) - 20 H ( -0.00004 0.00282 0.00452 ) - 21 H ( 0.00004 -0.00282 -0.00452 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.280402E-01 - |F|/nion = 0.133525E-02 - max|Fatom|= 0.896479E-02 ( 0.461eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00897 -0.00956 0.01595 ) - ( -0.01926 0.00895 -0.02562 ) - ( 0.02316 -0.02280 0.00145 ) - =================================================== - |S| = 0.50908E-01 - pressure = 0.474E-03 au - = 0.139E+00 Mbar - = 0.139E+02 GPa - = 0.137E+06 atm - - - dE/da = -0.00926 - dE/db = 0.00895 - dE/dc = -0.00236 - dE/dalpha = 0.25241 - dE/dbeta = -0.15593 - dE/dgamma = 0.13890 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224326E+00 - main loop : 0.561528E+01 - epilogue : 0.362120E-01 - total : 0.587582E+01 - cputime/step: 0.112306E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.366788E-01 0.733576E-02 - dot products : 0.330195E+00 0.660390E-01 - geodesic : 0.514109E-01 0.102822E-01 - ffm_dgemm : 0.147419E-01 0.294838E-02 - fmf_dgemm : 0.484238E-01 0.968475E-02 - m_diagonalize : 0.250793E-02 0.501585E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177453E-01 0.354905E-02 - local pseudopotentials : 0.526309E-02 0.105262E-02 - non-local pseudopotentials : 0.525392E+00 0.105078E+00 - hartree potentials : 0.668049E-03 0.133610E-03 - ion-ion interaction : 0.124060E+01 0.248120E+00 - structure factors : 0.320911E-01 0.641823E-02 - phase factors : 0.598431E-04 0.119686E-04 - masking and packing : 0.556400E-01 0.111280E-01 - queue fft : 0.244578E+00 0.489157E-01 - queue fft (serial) : 0.128920E+00 0.257841E-01 - queue fft (message passing): 0.971465E-01 0.194293E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:34:22 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 49 -208.52309051 -2.8D-04 0.25241 0.05056 0.00020 0.00123 2615.1 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978616334481 47.99999999999999 2.1383665519181250E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.105 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.328 0.682 9.630 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.989 beta= 97.769 gamma= 89.103 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190130 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085186828E+03 -0.15261E-04 0.16843E-02 - 20 -0.2085187111E+03 -0.21715E-06 0.83882E-06 - 30 -0.2085187116E+03 -0.12452E-07 0.15427E-07 - 40 -0.2085187116E+03 -0.89015E-09 0.72829E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085187116E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2407399658E+02 ( 0.50154E+00/electron) - hartree energy : 0.4592777882E+02 ( 0.95683E+00/electron) - exc-corr energy : -0.5249722741E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020443946E+03 ( -0.96212E+01/ion) - - kinetic (planewave) : 0.1474297307E+03 ( 0.30715E+01/electron) - V_local (planewave) : -0.1440702293E+03 ( -0.30015E+01/electron) - V_nl (planewave) : -0.3264369892E+01 ( -0.68008E-01/electron) - V_Coul (planewave) : 0.9185555764E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787669256E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8367086716E+00 - - orbital energies: - 0.7054728E+00 ( 19.197eV) - 0.6118665E+00 ( 16.650eV) - 0.5768295E+00 ( 15.696eV) - 0.5616547E+00 ( 15.284eV) - 0.5546395E+00 ( 15.093eV) - 0.5477033E+00 ( 14.904eV) - 0.5409111E+00 ( 14.719eV) - 0.5396712E+00 ( 14.685eV) - 0.5262295E+00 ( 14.320eV) - 0.5133238E+00 ( 13.968eV) - 0.5046491E+00 ( 13.732eV) - 0.4955378E+00 ( 13.484eV) - 0.4733078E+00 ( 12.879eV) - 0.4637293E+00 ( 12.619eV) - 0.4620754E+00 ( 12.574eV) - 0.4289180E+00 ( 11.672eV) - 0.4239915E+00 ( 11.537eV) - 0.4177521E+00 ( 11.368eV) - 0.4007460E+00 ( 10.905eV) - 0.3875091E+00 ( 10.545eV) - 0.3592356E+00 ( 9.775eV) - 0.3529780E+00 ( 9.605eV) - 0.3404176E+00 ( 9.263eV) - 0.3266034E+00 ( 8.887eV) - 0.3210988E+00 ( 8.738eV) - 0.3192744E+00 ( 8.688eV) - 0.3145927E+00 ( 8.561eV) - 0.2975721E+00 ( 8.097eV) - 0.2714120E+00 ( 7.386eV) - 0.2344903E+00 ( 6.381eV) - 0.2118130E+00 ( 5.764eV) - 0.2026158E+00 ( 5.514eV) - 0.1842144E+00 ( 5.013eV) - 0.1820120E+00 ( 4.953eV) - 0.1656397E+00 ( 4.507eV) - 0.1512085E+00 ( 4.115eV) - -0.6078363E-01 ( -1.654eV) - -0.9399590E-01 ( -2.558eV) - -0.1143289E+00 ( -3.111eV) - -0.1287082E+00 ( -3.502eV) - -0.1376598E+00 ( -3.746eV) - -0.1426106E+00 ( -3.881eV) - -0.1758551E+00 ( -4.785eV) - -0.2291978E+00 ( -6.237eV) - -0.2522947E+00 ( -6.865eV) - -0.2836453E+00 ( -7.718eV) - -0.3160519E+00 ( -8.600eV) - -0.3995666E+00 ( -10.873eV) - - Total PSPW energy : -0.2085187116E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308923E+01 - main loop : 0.132882E+02 - epilogue : 0.361500E-01 - total : 0.164136E+02 - cputime/step: 0.147647E+00 ( 90 evalulations, 40 linesearches) - - -Time spent doing total step - FFTs : 0.108715E+00 0.120795E-02 - dot products : 0.249846E+01 0.277607E-01 - geodesic : 0.253558E+01 0.281731E-01 - ffm_dgemm : 0.488981E+00 0.543312E-02 - fmf_dgemm : 0.194896E+01 0.216551E-01 - m_diagonalize : 0.474479E-01 0.527199E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.318208E+00 0.353565E-02 - local pseudopotentials : 0.586987E-03 0.652207E-05 - non-local pseudopotentials : 0.311609E+01 0.346232E-01 - hartree potentials : 0.124960E-01 0.138844E-03 - ion-ion interaction : 0.118266E+01 0.131407E-01 - structure factors : 0.954399E-01 0.106044E-02 - phase factors : 0.629425E-04 0.699361E-06 - masking and packing : 0.448883E+00 0.498759E-02 - queue fft : 0.420037E+01 0.466708E-01 - queue fft (serial) : 0.227040E+01 0.252267E-01 - queue fft (message passing): 0.159593E+01 0.177326E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:34:39 2011 <<< - Line search: - step= 1.00 grad=-2.5D-03 hess= 6.8D-03 energy= -208.518712 mode=bracket - new step= 0.18 predicted energy= -208.523312 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995322538520 48.00000000000000 4.6774614801847747E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.314 0.635 9.635 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.970 c= 9.745 - alpha= 86.262 beta= 97.693 gamma= 89.133 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64111602 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085206205E+03 -0.10746E-04 0.11489E-02 - 20 -0.2085206403E+03 -0.14312E-06 0.59401E-06 - 30 -0.2085206406E+03 -0.59074E-08 0.10644E-07 - 40 -0.2085206407E+03 -0.91073E-09 0.36989E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085206407E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2404650867E+02 ( 0.50097E+00/electron) - hartree energy : 0.4597655769E+02 ( 0.95784E+00/electron) - exc-corr energy : -0.5249379998E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019693517E+03 ( -0.96176E+01/ion) - - kinetic (planewave) : 0.1474225561E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441880063E+03 ( -0.30039E+01/electron) - V_nl (planewave) : -0.3268596576E+01 ( -0.68096E-01/electron) - V_Coul (planewave) : 0.9195311539E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787256002E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8368871813E+00 - - orbital energies: - 0.7055857E+00 ( 19.200eV) - 0.6118018E+00 ( 16.648eV) - 0.5770525E+00 ( 15.703eV) - 0.5620972E+00 ( 15.296eV) - 0.5547118E+00 ( 15.095eV) - 0.5473178E+00 ( 14.893eV) - 0.5399079E+00 ( 14.692eV) - 0.5389984E+00 ( 14.667eV) - 0.5253272E+00 ( 14.295eV) - 0.5129712E+00 ( 13.959eV) - 0.5045901E+00 ( 13.731eV) - 0.4954692E+00 ( 13.483eV) - 0.4732996E+00 ( 12.879eV) - 0.4633103E+00 ( 12.607eV) - 0.4612561E+00 ( 12.552eV) - 0.4280260E+00 ( 11.647eV) - 0.4234719E+00 ( 11.523eV) - 0.4170171E+00 ( 11.348eV) - 0.4007805E+00 ( 10.906eV) - 0.3866773E+00 ( 10.522eV) - 0.3585922E+00 ( 9.758eV) - 0.3529817E+00 ( 9.605eV) - 0.3402505E+00 ( 9.259eV) - 0.3259405E+00 ( 8.869eV) - 0.3210259E+00 ( 8.736eV) - 0.3193327E+00 ( 8.690eV) - 0.3141402E+00 ( 8.548eV) - 0.2980492E+00 ( 8.110eV) - 0.2712627E+00 ( 7.381eV) - 0.2343033E+00 ( 6.376eV) - 0.2119117E+00 ( 5.766eV) - 0.2024185E+00 ( 5.508eV) - 0.1841434E+00 ( 5.011eV) - 0.1815710E+00 ( 4.941eV) - 0.1650986E+00 ( 4.493eV) - 0.1505881E+00 ( 4.098eV) - -0.6097336E-01 ( -1.659eV) - -0.9458484E-01 ( -2.574eV) - -0.1143182E+00 ( -3.111eV) - -0.1289617E+00 ( -3.509eV) - -0.1376898E+00 ( -3.747eV) - -0.1424872E+00 ( -3.877eV) - -0.1761975E+00 ( -4.795eV) - -0.2295413E+00 ( -6.246eV) - -0.2522896E+00 ( -6.865eV) - -0.2843386E+00 ( -7.737eV) - -0.3168519E+00 ( -8.622eV) - -0.3997914E+00 ( -10.879eV) - - Total PSPW energy : -0.2085206407E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308829E+01 - main loop : 0.123954E+02 - epilogue : 0.363510E-01 - total : 0.155201E+02 - cputime/step: 0.149342E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103336E+00 0.124502E-02 - dot products : 0.223037E+01 0.268719E-01 - geodesic : 0.237108E+01 0.285673E-01 - ffm_dgemm : 0.464178E+00 0.559251E-02 - fmf_dgemm : 0.185744E+01 0.223788E-01 - m_diagonalize : 0.441427E-01 0.531840E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294621E+00 0.354965E-02 - local pseudopotentials : 0.630856E-03 0.760067E-05 - non-local pseudopotentials : 0.277254E+01 0.334041E-01 - hartree potentials : 0.110841E-01 0.133543E-03 - ion-ion interaction : 0.118220E+01 0.142434E-01 - structure factors : 0.885539E-01 0.106691E-02 - phase factors : 0.638962E-04 0.769833E-06 - masking and packing : 0.455402E+00 0.548677E-02 - queue fft : 0.399066E+01 0.480803E-01 - queue fft (serial) : 0.212476E+01 0.255995E-01 - queue fft (message passing): 0.156017E+01 0.187972E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:34:54 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.312 0.628 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.971 c= 9.745 - alpha= 86.307 beta= 97.680 gamma= 89.137 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64098772 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085231998E+03 -0.37197E-06 0.33414E-04 - 20 -0.2085232005E+03 -0.10330E-07 0.24311E-07 - 30 -0.2085232006E+03 -0.11423E-08 0.67981E-09 - 40 -0.2085232006E+03 -0.71596E-09 0.29762E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085232006E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2404157910E+02 ( 0.50087E+00/electron) - hartree energy : 0.4598657562E+02 ( 0.95805E+00/electron) - exc-corr energy : -0.5249370496E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019570015E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474275817E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1442139525E+03 ( -0.30045E+01/electron) - V_nl (planewave) : -0.3272699005E+01 ( -0.68181E-01/electron) - V_Coul (planewave) : 0.9197315124E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787250238E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369261788E+00 - - orbital energies: - 0.7056134E+00 ( 19.201eV) - 0.6115284E+00 ( 16.641eV) - 0.5770126E+00 ( 15.701eV) - 0.5621529E+00 ( 15.297eV) - 0.5546491E+00 ( 15.093eV) - 0.5472436E+00 ( 14.891eV) - 0.5397151E+00 ( 14.687eV) - 0.5389416E+00 ( 14.665eV) - 0.5252393E+00 ( 14.293eV) - 0.5128552E+00 ( 13.956eV) - 0.5045330E+00 ( 13.729eV) - 0.4955159E+00 ( 13.484eV) - 0.4733384E+00 ( 12.880eV) - 0.4632012E+00 ( 12.604eV) - 0.4611776E+00 ( 12.549eV) - 0.4278669E+00 ( 11.643eV) - 0.4234076E+00 ( 11.522eV) - 0.4168897E+00 ( 11.344eV) - 0.4007309E+00 ( 10.905eV) - 0.3866117E+00 ( 10.520eV) - 0.3584865E+00 ( 9.755eV) - 0.3530133E+00 ( 9.606eV) - 0.3401863E+00 ( 9.257eV) - 0.3258676E+00 ( 8.867eV) - 0.3210327E+00 ( 8.736eV) - 0.3193601E+00 ( 8.690eV) - 0.3140934E+00 ( 8.547eV) - 0.2981135E+00 ( 8.112eV) - 0.2712192E+00 ( 7.380eV) - 0.2342438E+00 ( 6.374eV) - 0.2119060E+00 ( 5.766eV) - 0.2023839E+00 ( 5.507eV) - 0.1841187E+00 ( 5.010eV) - 0.1814894E+00 ( 4.939eV) - 0.1650411E+00 ( 4.491eV) - 0.1504323E+00 ( 4.094eV) - -0.6102586E-01 ( -1.661eV) - -0.9464133E-01 ( -2.575eV) - -0.1142955E+00 ( -3.110eV) - -0.1289618E+00 ( -3.509eV) - -0.1376745E+00 ( -3.746eV) - -0.1424373E+00 ( -3.876eV) - -0.1762578E+00 ( -4.796eV) - -0.2295843E+00 ( -6.247eV) - -0.2522539E+00 ( -6.864eV) - -0.2844573E+00 ( -7.741eV) - -0.3170024E+00 ( -8.626eV) - -0.3998303E+00 ( -10.880eV) - - Total PSPW energy : -0.2085232006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307513E+01 - main loop : 0.109175E+02 - epilogue : 0.357909E-01 - total : 0.140284E+02 - cputime/step: 0.151632E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.869453E-01 0.120757E-02 - dot products : 0.202445E+01 0.281174E-01 - geodesic : 0.192312E+01 0.267100E-01 - ffm_dgemm : 0.373715E+00 0.519049E-02 - fmf_dgemm : 0.149901E+01 0.208196E-01 - m_diagonalize : 0.367837E-01 0.510885E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254528E+00 0.353512E-02 - local pseudopotentials : 0.591040E-03 0.820888E-05 - non-local pseudopotentials : 0.265769E+01 0.369123E-01 - hartree potentials : 0.100262E-01 0.139253E-03 - ion-ion interaction : 0.118142E+01 0.164086E-01 - structure factors : 0.888960E-01 0.123467E-02 - phase factors : 0.607967E-04 0.844399E-06 - masking and packing : 0.348563E+00 0.484116E-02 - queue fft : 0.333090E+01 0.462626E-01 - queue fft (serial) : 0.182533E+01 0.253518E-01 - queue fft (message passing): 0.124232E+01 0.172545E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:35:08 2011 <<< -warning: line search wanted E= -208.523312 found E= -208.520641 Backtracked to alpha= 0.05 - - -------- - Step 50 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00520955 5.45655089 3.02500213 - 2 Si 14.0000 4.40085325 6.24292556 6.61053772 - 3 Si 14.0000 1.98850045 9.98796627 3.34980688 - 4 Si 14.0000 3.41756235 1.71151018 6.28573297 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.31098499 9.07572156 8.77217132 - 7 Mg 12.0000 4.09507781 2.62375488 0.86336853 - 8 O 8.0000 0.11834268 8.29913985 1.67224688 - 9 O 8.0000 5.28772013 3.40033659 7.96329297 - 10 O 8.0000 3.47392588 7.23672165 3.50511494 - 11 O 8.0000 1.93213693 4.46275479 6.13042491 - 12 O 8.0000 0.65921322 5.74842229 9.56305337 - 13 O 8.0000 4.74684958 5.95105415 0.07248648 - 14 O 8.0000 1.28892501 2.07391384 2.34448648 - 15 O 8.0000 4.11713779 9.62556260 7.29105337 - 16 O 8.0000 4.61513868 11.27814998 3.58881521 - 17 O 8.0000 0.79092412 0.42132646 6.04672464 - 18 O 8.0000 0.18119919 7.65554216 5.68070884 - 19 O 8.0000 5.22486361 4.04393429 3.95483101 - 20 H 1.0000 5.63885879 9.12635499 4.87994763 - 21 H 1.0000 -0.23279599 2.57312145 4.75559222 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.312 0.628 9.636 > - a= 6.719 b= 10.971 c= 9.745 - alpha= 86.307 beta= 97.680 gamma= 89.137 - omega= 710.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:08 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.312 0.628 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.971 c= 9.745 - alpha= 86.307 beta= 97.680 gamma= 89.137 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64098772 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085232006E+03 -0.30093E-09 0.40821E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085232006E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2404157933E+02 ( 0.50087E+00/electron) - hartree energy : 0.4598657588E+02 ( 0.95805E+00/electron) - exc-corr energy : -0.5249370502E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019570015E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474275823E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1442139535E+03 ( -0.30045E+01/electron) - V_nl (planewave) : -0.3272698832E+01 ( -0.68181E-01/electron) - V_Coul (planewave) : 0.9197315175E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787250246E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369261779E+00 - - orbital energies: - 0.7056134E+00 ( 19.201eV) - 0.6115284E+00 ( 16.641eV) - 0.5770126E+00 ( 15.701eV) - 0.5621529E+00 ( 15.297eV) - 0.5546491E+00 ( 15.093eV) - 0.5472436E+00 ( 14.891eV) - 0.5397151E+00 ( 14.687eV) - 0.5389416E+00 ( 14.665eV) - 0.5252392E+00 ( 14.293eV) - 0.5128552E+00 ( 13.956eV) - 0.5045330E+00 ( 13.729eV) - 0.4955159E+00 ( 13.484eV) - 0.4733385E+00 ( 12.880eV) - 0.4632012E+00 ( 12.604eV) - 0.4611776E+00 ( 12.549eV) - 0.4278669E+00 ( 11.643eV) - 0.4234076E+00 ( 11.522eV) - 0.4168897E+00 ( 11.344eV) - 0.4007309E+00 ( 10.905eV) - 0.3866117E+00 ( 10.520eV) - 0.3584865E+00 ( 9.755eV) - 0.3530133E+00 ( 9.606eV) - 0.3401863E+00 ( 9.257eV) - 0.3258677E+00 ( 8.867eV) - 0.3210327E+00 ( 8.736eV) - 0.3193601E+00 ( 8.690eV) - 0.3140934E+00 ( 8.547eV) - 0.2981135E+00 ( 8.112eV) - 0.2712193E+00 ( 7.380eV) - 0.2342438E+00 ( 6.374eV) - 0.2119060E+00 ( 5.766eV) - 0.2023839E+00 ( 5.507eV) - 0.1841187E+00 ( 5.010eV) - 0.1814894E+00 ( 4.939eV) - 0.1650411E+00 ( 4.491eV) - 0.1504323E+00 ( 4.094eV) - -0.6102588E-01 ( -1.661eV) - -0.9464133E-01 ( -2.575eV) - -0.1142955E+00 ( -3.110eV) - -0.1289618E+00 ( -3.509eV) - -0.1376744E+00 ( -3.746eV) - -0.1424373E+00 ( -3.876eV) - -0.1762578E+00 ( -4.796eV) - -0.2295843E+00 ( -6.247eV) - -0.2522538E+00 ( -6.864eV) - -0.2844573E+00 ( -7.741eV) - -0.3170024E+00 ( -8.626eV) - -0.3998303E+00 ( -10.880eV) - - Total PSPW energy : -0.2085232006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00175 0.00102 0.00864 ) - 2 Si ( 0.00175 -0.00102 -0.00864 ) - 3 Si ( -0.00183 -0.00665 -0.00331 ) - 4 Si ( 0.00183 0.00665 0.00331 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00398 -0.00277 -0.00092 ) - 7 Mg ( 0.00398 0.00277 0.00092 ) - 8 O ( -0.00261 0.00323 -0.00717 ) - 9 O ( 0.00261 -0.00323 0.00717 ) - 10 O ( 0.00279 -0.00305 -0.00480 ) - 11 O ( -0.00279 0.00305 0.00480 ) - 12 O ( -0.00214 0.00175 0.00197 ) - 13 O ( 0.00214 -0.00175 -0.00197 ) - 14 O ( -0.00247 0.00003 0.00053 ) - 15 O ( 0.00247 -0.00003 -0.00053 ) - 16 O ( 0.00711 0.00214 0.00052 ) - 17 O ( -0.00711 -0.00214 -0.00052 ) - 18 O ( -0.00320 -0.00093 -0.00045 ) - 19 O ( 0.00320 0.00093 0.00045 ) - 20 H ( -0.00007 0.00285 0.00448 ) - 21 H ( 0.00007 -0.00285 -0.00448 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.276716E-01 - |F|/nion = 0.131769E-02 - max|Fatom|= 0.887030E-02 ( 0.456eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00875 -0.00948 0.01579 ) - ( -0.01905 0.00876 -0.02517 ) - ( 0.02292 -0.02240 0.00135 ) - =================================================== - |S| = 0.50177E-01 - pressure = 0.450E-03 au - = 0.133E+00 Mbar - = 0.133E+02 GPa - = 0.131E+06 atm - - - dE/da = -0.00904 - dE/db = 0.00876 - dE/dc = -0.00242 - dE/dalpha = 0.24797 - dE/dbeta = -0.15432 - dE/dgamma = 0.13744 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220775E+00 - main loop : 0.555159E+01 - epilogue : 0.350859E-01 - total : 0.580745E+01 - cputime/step: 0.138790E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.340030E-01 0.850075E-02 - dot products : 0.326851E+00 0.817127E-01 - geodesic : 0.445127E-01 0.111282E-01 - ffm_dgemm : 0.141234E-01 0.353086E-02 - fmf_dgemm : 0.418520E-01 0.104630E-01 - m_diagonalize : 0.247097E-02 0.617743E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141850E-01 0.354624E-02 - local pseudopotentials : 0.433588E-02 0.108397E-02 - non-local pseudopotentials : 0.515590E+00 0.128897E+00 - hartree potentials : 0.551939E-03 0.137985E-03 - ion-ion interaction : 0.124039E+01 0.310098E+00 - structure factors : 0.316234E-01 0.790584E-02 - phase factors : 0.622272E-04 0.155568E-04 - masking and packing : 0.477936E-01 0.119484E-01 - queue fft : 0.192523E+00 0.481307E-01 - queue fft (serial) : 0.102659E+00 0.256648E-01 - queue fft (message passing): 0.750680E-01 0.187670E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:35:14 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 50 -208.52320058 -1.1D-04 0.24797 0.04986 0.00006 0.00036 2666.9 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99966048103680 48.00000000000001 3.3951896320161268E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.105 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.330 0.710 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.824 beta= 97.780 gamma= 89.101 - omega= 709.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64203614 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085192699E+03 -0.25834E-04 0.24586E-02 - 20 -0.2085193170E+03 -0.35803E-06 0.14261E-05 - 30 -0.2085193179E+03 -0.18841E-07 0.24850E-07 - 40 -0.2085193180E+03 -0.14734E-08 0.11580E-08 - 50 -0.2085193180E+03 -0.97050E-09 0.60480E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085193180E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2408607277E+02 ( 0.50179E+00/electron) - hartree energy : 0.4591241469E+02 ( 0.95651E+00/electron) - exc-corr energy : -0.5249954253E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020730039E+03 ( -0.96225E+01/ion) - - kinetic (planewave) : 0.1474381753E+03 ( 0.30716E+01/electron) - V_local (planewave) : -0.1440329226E+03 ( -0.30007E+01/electron) - V_nl (planewave) : -0.3264438944E+01 ( -0.68009E-01/electron) - V_Coul (planewave) : 0.9182482938E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6787957040E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8366361174E+00 - - orbital energies: - 0.7053132E+00 ( 19.193eV) - 0.6123059E+00 ( 16.662eV) - 0.5768384E+00 ( 15.697eV) - 0.5616686E+00 ( 15.284eV) - 0.5547401E+00 ( 15.095eV) - 0.5477158E+00 ( 14.904eV) - 0.5415691E+00 ( 14.737eV) - 0.5401888E+00 ( 14.699eV) - 0.5264941E+00 ( 14.327eV) - 0.5136585E+00 ( 13.977eV) - 0.5046756E+00 ( 13.733eV) - 0.4955451E+00 ( 13.485eV) - 0.4730956E+00 ( 12.874eV) - 0.4637950E+00 ( 12.621eV) - 0.4620424E+00 ( 12.573eV) - 0.4290303E+00 ( 11.675eV) - 0.4240475E+00 ( 11.539eV) - 0.4182811E+00 ( 11.382eV) - 0.4007354E+00 ( 10.905eV) - 0.3878261E+00 ( 10.553eV) - 0.3596017E+00 ( 9.785eV) - 0.3529891E+00 ( 9.605eV) - 0.3404515E+00 ( 9.264eV) - 0.3270307E+00 ( 8.899eV) - 0.3209897E+00 ( 8.735eV) - 0.3191561E+00 ( 8.685eV) - 0.3146788E+00 ( 8.563eV) - 0.2972272E+00 ( 8.088eV) - 0.2714447E+00 ( 7.386eV) - 0.2346559E+00 ( 6.385eV) - 0.2118283E+00 ( 5.764eV) - 0.2027563E+00 ( 5.517eV) - 0.1843366E+00 ( 5.016eV) - 0.1823089E+00 ( 4.961eV) - 0.1658700E+00 ( 4.514eV) - 0.1512675E+00 ( 4.116eV) - -0.6058955E-01 ( -1.649eV) - -0.9356462E-01 ( -2.546eV) - -0.1141236E+00 ( -3.105eV) - -0.1285294E+00 ( -3.497eV) - -0.1375953E+00 ( -3.744eV) - -0.1427106E+00 ( -3.883eV) - -0.1758339E+00 ( -4.785eV) - -0.2290374E+00 ( -6.232eV) - -0.2522780E+00 ( -6.865eV) - -0.2834937E+00 ( -7.714eV) - -0.3158596E+00 ( -8.595eV) - -0.3995078E+00 ( -10.871eV) - - Total PSPW energy : -0.2085193180E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308317E+01 - main loop : 0.144567E+02 - epilogue : 0.354211E-01 - total : 0.175753E+02 - cputime/step: 0.149038E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117378E+00 0.121008E-02 - dot products : 0.263396E+01 0.271542E-01 - geodesic : 0.259119E+01 0.267133E-01 - ffm_dgemm : 0.501381E+00 0.516888E-02 - fmf_dgemm : 0.201156E+01 0.207378E-01 - m_diagonalize : 0.485671E-01 0.500691E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343381E+00 0.354001E-02 - local pseudopotentials : 0.561953E-03 0.579333E-05 - non-local pseudopotentials : 0.337720E+01 0.348165E-01 - hartree potentials : 0.130689E-01 0.134731E-03 - ion-ion interaction : 0.148024E+01 0.152602E-01 - structure factors : 0.111369E+00 0.114813E-02 - phase factors : 0.622272E-04 0.641518E-06 - masking and packing : 0.484673E+00 0.499662E-02 - queue fft : 0.460016E+01 0.474244E-01 - queue fft (serial) : 0.249658E+01 0.257379E-01 - queue fft (message passing): 0.174140E+01 0.179526E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:35:32 2011 <<< - Line search: - step= 1.00 grad=-3.2D-03 hess= 7.1D-03 energy= -208.519318 mode=bracket - new step= 0.22 predicted energy= -208.523557 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990797125233 47.99999999999999 9.2028747673111866E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.102 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.316 0.646 9.634 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.040 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.720 b= 10.969 c= 9.745 - alpha= 86.198 beta= 97.703 gamma= 89.129 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64122021 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085185000E+03 -0.16269E-04 0.15073E-02 - 20 -0.2085185296E+03 -0.21293E-06 0.90033E-06 - 30 -0.2085185300E+03 -0.71922E-08 0.14995E-07 - 40 -0.2085185300E+03 -0.71759E-09 0.50289E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085185300E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2405191671E+02 ( 0.50108E+00/electron) - hartree energy : 0.4596629379E+02 ( 0.95763E+00/electron) - exc-corr energy : -0.5249411951E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019829366E+03 ( -0.96182E+01/ion) - - kinetic (planewave) : 0.1474190435E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1441615950E+03 ( -0.30034E+01/electron) - V_nl (planewave) : -0.3265216250E+01 ( -0.68025E-01/electron) - V_Coul (planewave) : 0.9193258757E+02 ( 0.19153E+01/electron) - V_xc. (planewave) : -0.6787290315E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8368466099E+00 - - orbital energies: - 0.7055308E+00 ( 19.199eV) - 0.6119023E+00 ( 16.651eV) - 0.5770531E+00 ( 15.703eV) - 0.5620231E+00 ( 15.294eV) - 0.5547263E+00 ( 15.095eV) - 0.5474053E+00 ( 14.896eV) - 0.5403353E+00 ( 14.703eV) - 0.5390945E+00 ( 14.670eV) - 0.5254802E+00 ( 14.299eV) - 0.5130255E+00 ( 13.960eV) - 0.5046356E+00 ( 13.732eV) - 0.4954690E+00 ( 13.483eV) - 0.4732781E+00 ( 12.879eV) - 0.4633780E+00 ( 12.609eV) - 0.4613865E+00 ( 12.555eV) - 0.4281940E+00 ( 11.652eV) - 0.4235605E+00 ( 11.526eV) - 0.4172080E+00 ( 11.353eV) - 0.4007956E+00 ( 10.906eV) - 0.3867789E+00 ( 10.525eV) - 0.3586673E+00 ( 9.760eV) - 0.3529791E+00 ( 9.605eV) - 0.3402504E+00 ( 9.259eV) - 0.3260959E+00 ( 8.874eV) - 0.3210011E+00 ( 8.735eV) - 0.3193649E+00 ( 8.690eV) - 0.3142046E+00 ( 8.550eV) - 0.2979697E+00 ( 8.108eV) - 0.2713148E+00 ( 7.383eV) - 0.2343282E+00 ( 6.376eV) - 0.2118830E+00 ( 5.766eV) - 0.2024345E+00 ( 5.509eV) - 0.1842020E+00 ( 5.012eV) - 0.1816843E+00 ( 4.944eV) - 0.1651820E+00 ( 4.495eV) - 0.1506871E+00 ( 4.100eV) - -0.6091167E-01 ( -1.658eV) - -0.9447580E-01 ( -2.571eV) - -0.1142885E+00 ( -3.110eV) - -0.1289414E+00 ( -3.509eV) - -0.1376842E+00 ( -3.747eV) - -0.1425659E+00 ( -3.879eV) - -0.1761304E+00 ( -4.793eV) - -0.2294849E+00 ( -6.245eV) - -0.2523348E+00 ( -6.866eV) - -0.2842349E+00 ( -7.734eV) - -0.3167331E+00 ( -8.619eV) - -0.3997659E+00 ( -10.878eV) - - Total PSPW energy : -0.2085185300E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308079E+01 - main loop : 0.129103E+02 - epilogue : 0.387301E-01 - total : 0.160298E+02 - cputime/step: 0.148394E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106637E+00 0.122571E-02 - dot products : 0.240460E+01 0.276390E-01 - geodesic : 0.240791E+01 0.276771E-01 - ffm_dgemm : 0.465156E+00 0.534662E-02 - fmf_dgemm : 0.186706E+01 0.214604E-01 - m_diagonalize : 0.452547E-01 0.520169E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308030E+00 0.354058E-02 - local pseudopotentials : 0.601053E-03 0.690866E-05 - non-local pseudopotentials : 0.302702E+01 0.347934E-01 - hartree potentials : 0.122879E-01 0.141240E-03 - ion-ion interaction : 0.118208E+01 0.135871E-01 - structure factors : 0.934939E-01 0.107464E-02 - phase factors : 0.557899E-04 0.641264E-06 - masking and packing : 0.437244E+00 0.502579E-02 - queue fft : 0.411512E+01 0.473002E-01 - queue fft (serial) : 0.222810E+01 0.256103E-01 - queue fft (message passing): 0.156315E+01 0.179673E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:35:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.313 0.632 9.635 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.970 c= 9.745 - alpha= 86.279 beta= 97.686 gamma= 89.135 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64104567 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085204928E+03 -0.82564E-06 0.74041E-04 - 20 -0.2085204943E+03 -0.12637E-07 0.42840E-07 - 30 -0.2085204943E+03 -0.11263E-08 0.80575E-09 - 40 -0.2085204943E+03 -0.77578E-09 0.37492E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085204943E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2404440796E+02 ( 0.50093E+00/electron) - hartree energy : 0.4598012156E+02 ( 0.95792E+00/electron) - exc-corr energy : -0.5249351483E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019634774E+03 ( -0.96173E+01/ion) - - kinetic (planewave) : 0.1474211216E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441965946E+03 ( -0.30041E+01/electron) - V_nl (planewave) : -0.3268150584E+01 ( -0.68086E-01/electron) - V_Coul (planewave) : 0.9196024312E+02 ( 0.19158E+01/electron) - V_xc. (planewave) : -0.6787221155E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8368998438E+00 - - orbital energies: - 0.7055921E+00 ( 19.200eV) - 0.6117782E+00 ( 16.647eV) - 0.5770619E+00 ( 15.703eV) - 0.5621422E+00 ( 15.297eV) - 0.5547249E+00 ( 15.095eV) - 0.5472465E+00 ( 14.891eV) - 0.5398559E+00 ( 14.690eV) - 0.5389723E+00 ( 14.666eV) - 0.5252757E+00 ( 14.294eV) - 0.5129385E+00 ( 13.958eV) - 0.5045858E+00 ( 13.731eV) - 0.4954575E+00 ( 13.482eV) - 0.4732863E+00 ( 12.879eV) - 0.4632669E+00 ( 12.606eV) - 0.4612083E+00 ( 12.550eV) - 0.4279556E+00 ( 11.645eV) - 0.4234411E+00 ( 11.523eV) - 0.4169647E+00 ( 11.346eV) - 0.4007767E+00 ( 10.906eV) - 0.3866377E+00 ( 10.521eV) - 0.3585480E+00 ( 9.757eV) - 0.3529934E+00 ( 9.606eV) - 0.3402251E+00 ( 9.258eV) - 0.3258876E+00 ( 8.868eV) - 0.3210225E+00 ( 8.736eV) - 0.3193396E+00 ( 8.690eV) - 0.3141188E+00 ( 8.548eV) - 0.2980631E+00 ( 8.111eV) - 0.2712574E+00 ( 7.381eV) - 0.2342897E+00 ( 6.375eV) - 0.2119186E+00 ( 5.767eV) - 0.2024056E+00 ( 5.508eV) - 0.1841415E+00 ( 5.011eV) - 0.1815354E+00 ( 4.940eV) - 0.1650704E+00 ( 4.492eV) - 0.1505342E+00 ( 4.096eV) - -0.6098362E-01 ( -1.659eV) - -0.9462227E-01 ( -2.575eV) - -0.1143115E+00 ( -3.111eV) - -0.1289848E+00 ( -3.510eV) - -0.1376926E+00 ( -3.747eV) - -0.1424865E+00 ( -3.877eV) - -0.1762305E+00 ( -4.796eV) - -0.2295690E+00 ( -6.247eV) - -0.2522972E+00 ( -6.865eV) - -0.2843991E+00 ( -7.739eV) - -0.3169253E+00 ( -8.624eV) - -0.3998134E+00 ( -10.880eV) - - Total PSPW energy : -0.2085204943E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308756E+01 - main loop : 0.111879E+02 - epilogue : 0.355389E-01 - total : 0.143110E+02 - cputime/step: 0.153259E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.891693E-01 0.122150E-02 - dot products : 0.207382E+01 0.284085E-01 - geodesic : 0.209485E+01 0.286966E-01 - ffm_dgemm : 0.379211E+00 0.519467E-02 - fmf_dgemm : 0.155742E+01 0.213345E-01 - m_diagonalize : 0.369399E-01 0.506025E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258292E+00 0.353825E-02 - local pseudopotentials : 0.614166E-03 0.841324E-05 - non-local pseudopotentials : 0.265676E+01 0.363940E-01 - hartree potentials : 0.100238E-01 0.137313E-03 - ion-ion interaction : 0.118113E+01 0.161798E-01 - structure factors : 0.875263E-01 0.119899E-02 - phase factors : 0.588894E-04 0.806704E-06 - masking and packing : 0.374560E+00 0.513096E-02 - queue fft : 0.341948E+01 0.468422E-01 - queue fft (serial) : 0.185028E+01 0.253463E-01 - queue fft (message passing): 0.130241E+01 0.178413E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:36:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.311 0.623 9.636 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.038 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.971 c= 9.745 - alpha= 86.334 beta= 97.675 gamma= 89.140 - omega= 710.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64092989 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085230190E+03 -0.41922E-06 0.33829E-04 - 20 -0.2085230198E+03 -0.10973E-07 0.26620E-07 - 30 -0.2085230199E+03 -0.12308E-08 0.69012E-09 - 40 -0.2085230199E+03 -0.75920E-09 0.32610E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085230199E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2403913493E+02 ( 0.50082E+00/electron) - hartree energy : 0.4599033455E+02 ( 0.95813E+00/electron) - exc-corr energy : -0.5249332996E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019505308E+03 ( -0.96167E+01/ion) - - kinetic (planewave) : 0.1474257037E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1442231655E+03 ( -0.30046E+01/electron) - V_nl (planewave) : -0.3272031874E+01 ( -0.68167E-01/electron) - V_Coul (planewave) : 0.9198066909E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787204046E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369406804E+00 - - orbital energies: - 0.7056352E+00 ( 19.201eV) - 0.6114904E+00 ( 16.640eV) - 0.5770169E+00 ( 15.702eV) - 0.5621919E+00 ( 15.298eV) - 0.5546594E+00 ( 15.093eV) - 0.5471755E+00 ( 14.890eV) - 0.5396278E+00 ( 14.684eV) - 0.5389065E+00 ( 14.665eV) - 0.5251768E+00 ( 14.291eV) - 0.5128076E+00 ( 13.954eV) - 0.5045225E+00 ( 13.729eV) - 0.4955101E+00 ( 13.484eV) - 0.4733202E+00 ( 12.880eV) - 0.4631614E+00 ( 12.603eV) - 0.4611367E+00 ( 12.548eV) - 0.4277990E+00 ( 11.641eV) - 0.4233737E+00 ( 11.521eV) - 0.4168241E+00 ( 11.342eV) - 0.4007413E+00 ( 10.905eV) - 0.3865576E+00 ( 10.519eV) - 0.3584433E+00 ( 9.754eV) - 0.3530328E+00 ( 9.607eV) - 0.3401639E+00 ( 9.256eV) - 0.3257959E+00 ( 8.865eV) - 0.3210395E+00 ( 8.736eV) - 0.3193681E+00 ( 8.691eV) - 0.3140601E+00 ( 8.546eV) - 0.2981407E+00 ( 8.113eV) - 0.2712130E+00 ( 7.380eV) - 0.2342207E+00 ( 6.374eV) - 0.2119063E+00 ( 5.766eV) - 0.2023669E+00 ( 5.507eV) - 0.1841124E+00 ( 5.010eV) - 0.1814436E+00 ( 4.937eV) - 0.1650115E+00 ( 4.490eV) - 0.1503836E+00 ( 4.092eV) - -0.6105243E-01 ( -1.661eV) - -0.9470441E-01 ( -2.577eV) - -0.1143105E+00 ( -3.111eV) - -0.1289906E+00 ( -3.510eV) - -0.1376845E+00 ( -3.747eV) - -0.1424256E+00 ( -3.876eV) - -0.1762882E+00 ( -4.797eV) - -0.2296190E+00 ( -6.248eV) - -0.2522579E+00 ( -6.864eV) - -0.2845153E+00 ( -7.742eV) - -0.3170690E+00 ( -8.628eV) - -0.3998524E+00 ( -10.881eV) - - Total PSPW energy : -0.2085230199E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307425E+01 - main loop : 0.112086E+02 - epilogue : 0.359368E-01 - total : 0.143188E+02 - cputime/step: 0.151468E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.907435E-01 0.122626E-02 - dot products : 0.208992E+01 0.282422E-01 - geodesic : 0.210528E+01 0.284497E-01 - ffm_dgemm : 0.380328E+00 0.513957E-02 - fmf_dgemm : 0.152822E+01 0.206516E-01 - m_diagonalize : 0.374260E-01 0.505757E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261906E+00 0.353928E-02 - local pseudopotentials : 0.552893E-03 0.747152E-05 - non-local pseudopotentials : 0.259937E+01 0.351266E-01 - hartree potentials : 0.100138E-01 0.135322E-03 - ion-ion interaction : 0.118205E+01 0.159737E-01 - structure factors : 0.872211E-01 0.117866E-02 - phase factors : 0.641346E-04 0.866684E-06 - masking and packing : 0.376781E+00 0.509164E-02 - queue fft : 0.347656E+01 0.469805E-01 - queue fft (serial) : 0.188709E+01 0.255012E-01 - queue fft (message passing): 0.131990E+01 0.178365E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:36:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995824818525 47.99999999999999 4.1751814748636207E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.313 0.632 9.635 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.970 c= 9.745 - alpha= 86.279 beta= 97.686 gamma= 89.135 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64104567 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085204942E+03 -0.33013E-06 0.31608E-04 - 20 -0.2085204949E+03 -0.89362E-08 0.20549E-07 - 30 -0.2085204949E+03 -0.81852E-09 0.55552E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085204949E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2404448086E+02 ( 0.50093E+00/electron) - hartree energy : 0.4598065095E+02 ( 0.95793E+00/electron) - exc-corr energy : -0.5249351328E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019630226E+03 ( -0.96173E+01/ion) - - kinetic (planewave) : 0.1474211406E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441975665E+03 ( -0.30041E+01/electron) - V_nl (planewave) : -0.3268184118E+01 ( -0.68087E-01/electron) - V_Coul (planewave) : 0.9196130190E+02 ( 0.19159E+01/electron) - V_xc. (planewave) : -0.6787221103E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8368993703E+00 - - orbital energies: - 0.7055857E+00 ( 19.200eV) - 0.6117797E+00 ( 16.648eV) - 0.5770617E+00 ( 15.703eV) - 0.5621460E+00 ( 15.297eV) - 0.5547289E+00 ( 15.095eV) - 0.5472468E+00 ( 14.891eV) - 0.5398621E+00 ( 14.691eV) - 0.5389773E+00 ( 14.666eV) - 0.5252800E+00 ( 14.294eV) - 0.5129386E+00 ( 13.958eV) - 0.5045874E+00 ( 13.731eV) - 0.4954552E+00 ( 13.482eV) - 0.4732906E+00 ( 12.879eV) - 0.4632706E+00 ( 12.606eV) - 0.4612019E+00 ( 12.550eV) - 0.4279508E+00 ( 11.645eV) - 0.4234458E+00 ( 11.523eV) - 0.4169621E+00 ( 11.346eV) - 0.4007842E+00 ( 10.906eV) - 0.3866395E+00 ( 10.521eV) - 0.3585429E+00 ( 9.757eV) - 0.3529893E+00 ( 9.605eV) - 0.3402231E+00 ( 9.258eV) - 0.3258894E+00 ( 8.868eV) - 0.3210224E+00 ( 8.736eV) - 0.3193378E+00 ( 8.690eV) - 0.3141237E+00 ( 8.548eV) - 0.2980652E+00 ( 8.111eV) - 0.2712581E+00 ( 7.381eV) - 0.2342938E+00 ( 6.376eV) - 0.2119156E+00 ( 5.767eV) - 0.2024041E+00 ( 5.508eV) - 0.1841446E+00 ( 5.011eV) - 0.1815341E+00 ( 4.940eV) - 0.1650708E+00 ( 4.492eV) - 0.1505327E+00 ( 4.096eV) - -0.6097548E-01 ( -1.659eV) - -0.9461917E-01 ( -2.575eV) - -0.1143083E+00 ( -3.111eV) - -0.1289829E+00 ( -3.510eV) - -0.1376909E+00 ( -3.747eV) - -0.1424838E+00 ( -3.877eV) - -0.1762403E+00 ( -4.796eV) - -0.2295719E+00 ( -6.247eV) - -0.2522921E+00 ( -6.865eV) - -0.2844035E+00 ( -7.739eV) - -0.3169206E+00 ( -8.624eV) - -0.3998133E+00 ( -10.880eV) - - Total PSPW energy : -0.2085204949E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308698E+01 - main loop : 0.102878E+02 - epilogue : 0.391369E-01 - total : 0.134139E+02 - cputime/step: 0.146968E+00 ( 70 evalulations, 30 linesearches) - - -Time spent doing total step - FFTs : 0.850747E-01 0.121535E-02 - dot products : 0.189663E+01 0.270947E-01 - geodesic : 0.188548E+01 0.269354E-01 - ffm_dgemm : 0.365670E+00 0.522385E-02 - fmf_dgemm : 0.150977E+01 0.215681E-01 - m_diagonalize : 0.357015E-01 0.510022E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247572E+00 0.353674E-02 - local pseudopotentials : 0.555038E-03 0.792912E-05 - non-local pseudopotentials : 0.246373E+01 0.351961E-01 - hartree potentials : 0.966477E-02 0.138068E-03 - ion-ion interaction : 0.887453E+00 0.126779E-01 - structure factors : 0.727127E-01 0.103875E-02 - phase factors : 0.629425E-04 0.899179E-06 - masking and packing : 0.359744E+00 0.513919E-02 - queue fft : 0.328556E+01 0.469366E-01 - queue fft (serial) : 0.177727E+01 0.253896E-01 - queue fft (message passing): 0.125044E+01 0.178635E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:36:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:30 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.313 0.632 9.635 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.970 c= 9.745 - alpha= 86.279 beta= 97.686 gamma= 89.135 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64104567 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085204960E+03 -0.22935E-08 0.42303E-06 - 20 -0.2085204960E+03 -0.64516E-09 0.56813E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085204960E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2404456020E+02 ( 0.50093E+00/electron) - hartree energy : 0.4598163932E+02 ( 0.95795E+00/electron) - exc-corr energy : -0.5249349984E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019621123E+03 ( -0.96172E+01/ion) - - kinetic (planewave) : 0.1474211018E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441994033E+03 ( -0.30042E+01/electron) - V_nl (planewave) : -0.3268221715E+01 ( -0.68088E-01/electron) - V_Coul (planewave) : 0.9196327864E+02 ( 0.19159E+01/electron) - V_xc. (planewave) : -0.6787219527E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8368987892E+00 - - orbital energies: - 0.7055737E+00 ( 19.200eV) - 0.6117807E+00 ( 16.648eV) - 0.5770617E+00 ( 15.703eV) - 0.5621527E+00 ( 15.297eV) - 0.5547355E+00 ( 15.095eV) - 0.5472451E+00 ( 14.891eV) - 0.5398748E+00 ( 14.691eV) - 0.5389868E+00 ( 14.667eV) - 0.5252890E+00 ( 14.294eV) - 0.5129381E+00 ( 13.958eV) - 0.5045899E+00 ( 13.731eV) - 0.4954493E+00 ( 13.482eV) - 0.4732970E+00 ( 12.879eV) - 0.4632770E+00 ( 12.607eV) - 0.4611891E+00 ( 12.550eV) - 0.4279405E+00 ( 11.645eV) - 0.4234535E+00 ( 11.523eV) - 0.4169565E+00 ( 11.346eV) - 0.4007984E+00 ( 10.906eV) - 0.3866433E+00 ( 10.521eV) - 0.3585327E+00 ( 9.756eV) - 0.3529814E+00 ( 9.605eV) - 0.3402191E+00 ( 9.258eV) - 0.3258914E+00 ( 8.868eV) - 0.3210215E+00 ( 8.736eV) - 0.3193337E+00 ( 8.690eV) - 0.3141329E+00 ( 8.548eV) - 0.2980689E+00 ( 8.111eV) - 0.2712579E+00 ( 7.381eV) - 0.2342997E+00 ( 6.376eV) - 0.2119092E+00 ( 5.766eV) - 0.2024000E+00 ( 5.508eV) - 0.1841491E+00 ( 5.011eV) - 0.1815309E+00 ( 4.940eV) - 0.1650720E+00 ( 4.492eV) - 0.1505320E+00 ( 4.096eV) - -0.6095708E-01 ( -1.659eV) - -0.9461469E-01 ( -2.575eV) - -0.1143029E+00 ( -3.110eV) - -0.1289811E+00 ( -3.510eV) - -0.1376891E+00 ( -3.747eV) - -0.1424797E+00 ( -3.877eV) - -0.1762604E+00 ( -4.796eV) - -0.2295791E+00 ( -6.247eV) - -0.2522839E+00 ( -6.865eV) - -0.2844135E+00 ( -7.739eV) - -0.3169100E+00 ( -8.624eV) - -0.3998135E+00 ( -10.880eV) - - Total PSPW energy : -0.2085204960E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223608E+00 - main loop : 0.492164E+01 - epilogue : 0.390608E-01 - total : 0.518431E+01 - cputime/step: 0.153801E+00 ( 32 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.422788E-01 0.132121E-02 - dot products : 0.840787E+00 0.262746E-01 - geodesic : 0.869368E+00 0.271677E-01 - ffm_dgemm : 0.166793E+00 0.521229E-02 - fmf_dgemm : 0.659453E+00 0.206079E-01 - m_diagonalize : 0.161707E-01 0.505336E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.113549E+00 0.354840E-02 - local pseudopotentials : 0.592947E-03 0.185296E-04 - non-local pseudopotentials : 0.105645E+01 0.330142E-01 - hartree potentials : 0.403738E-02 0.126168E-03 - ion-ion interaction : 0.591258E+00 0.184768E-01 - structure factors : 0.392089E-01 0.122528E-02 - phase factors : 0.629425E-04 0.196695E-05 - masking and packing : 0.193772E+00 0.605538E-02 - queue fft : 0.156622E+01 0.489444E-01 - queue fft (serial) : 0.824667E+00 0.257708E-01 - queue fft (message passing): 0.623600E+00 0.194875E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:36:35 2011 <<< -warning: line search wanted E= -208.523557 found E= -208.518530 Giving up search, set alpha= 0.03 - - -------- - Step 51 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00513268 5.45714028 3.02515637 - 2 Si 14.0000 4.40053993 6.24454327 6.61016342 - 3 Si 14.0000 1.98845760 9.98849043 3.34959385 - 4 Si 14.0000 3.41721501 1.71319312 6.28572593 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.31054809 9.07766156 8.77199341 - 7 Mg 12.0000 4.09512452 2.62402198 0.86332638 - 8 O 8.0000 0.11821580 8.29937504 1.67212292 - 9 O 8.0000 5.28745681 3.40230851 7.96319686 - 10 O 8.0000 3.47408053 7.23733198 3.50492038 - 11 O 8.0000 1.93159208 4.46435156 6.13039941 - 12 O 8.0000 0.65869098 5.75069049 9.56296650 - 13 O 8.0000 4.74698163 5.95099305 0.07235328 - 14 O 8.0000 1.28877411 2.07434254 2.34441405 - 15 O 8.0000 4.11689850 9.62734101 7.29090573 - 16 O 8.0000 4.61513077 11.27885998 3.58875321 - 17 O 8.0000 0.79054184 0.42282356 6.04656658 - 18 O 8.0000 0.18074640 7.65679057 5.68055983 - 19 O 8.0000 5.22492621 4.04489298 3.95475995 - 20 H 1.0000 5.63871866 9.12803574 4.87979958 - 21 H 1.0000 -0.23304605 2.57364780 4.75552021 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.312 0.630 9.635 > - a= 6.719 b= 10.970 c= 9.745 - alpha= 86.293 beta= 97.683 gamma= 89.136 - omega= 710.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.101 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.312 0.630 9.635 > - reciprocal: b1=< 0.935 0.000 0.127 > - b2=< -0.009 0.573 -0.039 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.719 b= 10.970 c= 9.745 - alpha= 86.293 beta= 97.683 gamma= 89.136 - omega= 710.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64101668 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085204051E+03 -0.16828E-07 0.23171E-05 - 20 -0.2085204051E+03 -0.80891E-09 0.76545E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085204051E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2404319771E+02 ( 0.50090E+00/electron) - hartree energy : 0.4598201853E+02 ( 0.95796E+00/electron) - exc-corr energy : -0.5249332925E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019602388E+03 ( -0.96172E+01/ion) - - kinetic (planewave) : 0.1474202122E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1442012226E+03 ( -0.30042E+01/electron) - V_nl (planewave) : -0.3267845151E+01 ( -0.68080E-01/electron) - V_Coul (planewave) : 0.9196403706E+02 ( 0.19159E+01/electron) - V_xc. (planewave) : -0.6787198373E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8369070471E+00 - - orbital energies: - 0.7056032E+00 ( 19.201eV) - 0.6117600E+00 ( 16.647eV) - 0.5770638E+00 ( 15.703eV) - 0.5621617E+00 ( 15.297eV) - 0.5547301E+00 ( 15.095eV) - 0.5472132E+00 ( 14.891eV) - 0.5398120E+00 ( 14.689eV) - 0.5389550E+00 ( 14.666eV) - 0.5252439E+00 ( 14.293eV) - 0.5129149E+00 ( 13.957eV) - 0.5045806E+00 ( 13.730eV) - 0.4954553E+00 ( 13.482eV) - 0.4732780E+00 ( 12.879eV) - 0.4632472E+00 ( 12.606eV) - 0.4611876E+00 ( 12.550eV) - 0.4279219E+00 ( 11.644eV) - 0.4234246E+00 ( 11.522eV) - 0.4169319E+00 ( 11.345eV) - 0.4007820E+00 ( 10.906eV) - 0.3866103E+00 ( 10.520eV) - 0.3585262E+00 ( 9.756eV) - 0.3530031E+00 ( 9.606eV) - 0.3402139E+00 ( 9.258eV) - 0.3258523E+00 ( 8.867eV) - 0.3210258E+00 ( 8.736eV) - 0.3193439E+00 ( 8.690eV) - 0.3141024E+00 ( 8.547eV) - 0.2980768E+00 ( 8.111eV) - 0.2712546E+00 ( 7.381eV) - 0.2342790E+00 ( 6.375eV) - 0.2119188E+00 ( 5.767eV) - 0.2023971E+00 ( 5.508eV) - 0.1841389E+00 ( 5.011eV) - 0.1815126E+00 ( 4.939eV) - 0.1650552E+00 ( 4.491eV) - 0.1505087E+00 ( 4.096eV) - -0.6099821E-01 ( -1.660eV) - -0.9465333E-01 ( -2.576eV) - -0.1143185E+00 ( -3.111eV) - -0.1289984E+00 ( -3.510eV) - -0.1376971E+00 ( -3.747eV) - -0.1424803E+00 ( -3.877eV) - -0.1762456E+00 ( -4.796eV) - -0.2295860E+00 ( -6.247eV) - -0.2522984E+00 ( -6.865eV) - -0.2844279E+00 ( -7.740eV) - -0.3169595E+00 ( -8.625eV) - -0.3998246E+00 ( -10.880eV) - - Total PSPW energy : -0.2085204051E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00221 0.00165 0.00809 ) - 2 Si ( 0.00221 -0.00165 -0.00809 ) - 3 Si ( -0.00219 -0.00622 -0.00358 ) - 4 Si ( 0.00219 0.00622 0.00358 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00394 -0.00275 -0.00089 ) - 7 Mg ( 0.00394 0.00275 0.00089 ) - 8 O ( 0.00033 0.00000 -0.00444 ) - 9 O ( -0.00033 0.00000 0.00444 ) - 10 O ( 0.00036 -0.00033 -0.00697 ) - 11 O ( -0.00036 0.00033 0.00697 ) - 12 O ( 0.00021 -0.00074 0.00400 ) - 13 O ( -0.00021 0.00074 -0.00400 ) - 14 O ( 0.00050 -0.00296 0.00318 ) - 15 O ( -0.00050 0.00296 -0.00318 ) - 16 O ( 0.00787 0.00119 0.00128 ) - 17 O ( -0.00787 -0.00119 -0.00128 ) - 18 O ( -0.00632 0.00250 -0.00324 ) - 19 O ( 0.00632 -0.00250 0.00324 ) - 20 H ( -0.00047 0.00330 0.00405 ) - 21 H ( 0.00047 -0.00330 -0.00405 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.285227E-01 - |F|/nion = 0.135823E-02 - max|Fatom|= 0.854932E-02 ( 0.440eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00799 -0.01008 0.01622 ) - ( -0.02003 0.00915 -0.02546 ) - ( 0.02356 -0.02267 0.00150 ) - =================================================== - |S| = 0.51311E-01 - pressure = 0.889E-03 au - = 0.262E+00 Mbar - = 0.262E+02 GPa - = 0.258E+06 atm - - - dE/da = -0.00829 - dE/db = 0.00915 - dE/dc = -0.00234 - dE/dalpha = 0.25099 - dE/dbeta = -0.15863 - dE/dgamma = 0.14441 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307318E+01 - main loop : 0.105009E+02 - epilogue : 0.354249E-01 - total : 0.136095E+02 - cputime/step: 0.276339E+00 ( 38 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.727510E-01 0.191450E-02 - dot products : 0.130806E+01 0.344227E-01 - geodesic : 0.107094E+01 0.281825E-01 - ffm_dgemm : 0.204419E+00 0.537945E-02 - fmf_dgemm : 0.833457E+00 0.219331E-01 - m_diagonalize : 0.208533E-01 0.548771E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.134149E+00 0.353025E-02 - local pseudopotentials : 0.474906E-02 0.124975E-03 - non-local pseudopotentials : 0.174940E+01 0.460368E-01 - hartree potentials : 0.548577E-02 0.144362E-03 - ion-ion interaction : 0.153565E+01 0.404118E-01 - structure factors : 0.623868E-01 0.164176E-02 - phase factors : 0.729561E-04 0.191990E-05 - masking and packing : 0.207411E+00 0.545817E-02 - queue fft : 0.176533E+01 0.464560E-01 - queue fft (serial) : 0.964817E+00 0.253899E-01 - queue fft (message passing): 0.661947E+00 0.174196E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:36:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 51 -208.52040513 2.8D-03 0.25099 0.05066 0.00004 0.00024 2761.4 - ok ok - - Forcing step in negative mode 1 eval=-2.7D+04 grad= 7.0D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-3.6D+00 grad= 2.6D-01 step=-7.3D-02 - Restricting overall step due to large component. alpha= 0.60 - Restricting overall step due to uphill motion. alpha= 0.30 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991241673944 48.00000000000000 8.7583260558687925E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.683 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.981 beta= 97.705 gamma= 89.127 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64139806 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085276307E+03 -0.21969E-04 0.27228E-02 - 20 -0.2085276697E+03 -0.24274E-06 0.11879E-05 - 30 -0.2085276702E+03 -0.50510E-08 0.85444E-08 - 40 -0.2085276702E+03 -0.67436E-09 0.19143E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085276702E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404670116E+02 ( 0.50097E+00/electron) - hartree energy : 0.4600319493E+02 ( 0.95840E+00/electron) - exc-corr energy : -0.5249956628E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019518708E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1474595587E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442512471E+03 ( -0.30052E+01/electron) - V_nl (planewave) : -0.3287739702E+01 ( -0.68495E-01/electron) - V_Coul (planewave) : 0.9200638986E+02 ( 0.19168E+01/electron) - V_xc. (planewave) : -0.6788026066E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369268065E+00 - - orbital energies: - 0.7051114E+00 ( 19.187eV) - 0.6116659E+00 ( 16.644eV) - 0.5773854E+00 ( 15.712eV) - 0.5619389E+00 ( 15.291eV) - 0.5546801E+00 ( 15.094eV) - 0.5471163E+00 ( 14.888eV) - 0.5403655E+00 ( 14.704eV) - 0.5394933E+00 ( 14.680eV) - 0.5255585E+00 ( 14.301eV) - 0.5138626E+00 ( 13.983eV) - 0.5045261E+00 ( 13.729eV) - 0.4950976E+00 ( 13.472eV) - 0.4731576E+00 ( 12.875eV) - 0.4629345E+00 ( 12.597eV) - 0.4612868E+00 ( 12.552eV) - 0.4291684E+00 ( 11.678eV) - 0.4234369E+00 ( 11.522eV) - 0.4175111E+00 ( 11.361eV) - 0.4003654E+00 ( 10.895eV) - 0.3874007E+00 ( 10.542eV) - 0.3584811E+00 ( 9.755eV) - 0.3527675E+00 ( 9.599eV) - 0.3398467E+00 ( 9.248eV) - 0.3264828E+00 ( 8.884eV) - 0.3204755E+00 ( 8.721eV) - 0.3189499E+00 ( 8.679eV) - 0.3141777E+00 ( 8.549eV) - 0.2968535E+00 ( 8.078eV) - 0.2708391E+00 ( 7.370eV) - 0.2345160E+00 ( 6.382eV) - 0.2116765E+00 ( 5.760eV) - 0.2023589E+00 ( 5.507eV) - 0.1838913E+00 ( 5.004eV) - 0.1820199E+00 ( 4.953eV) - 0.1650518E+00 ( 4.491eV) - 0.1505034E+00 ( 4.095eV) - -0.6133573E-01 ( -1.669eV) - -0.9377753E-01 ( -2.552eV) - -0.1138501E+00 ( -3.098eV) - -0.1287748E+00 ( -3.504eV) - -0.1375881E+00 ( -3.744eV) - -0.1426766E+00 ( -3.882eV) - -0.1763886E+00 ( -4.800eV) - -0.2294944E+00 ( -6.245eV) - -0.2519104E+00 ( -6.855eV) - -0.2851120E+00 ( -7.758eV) - -0.3168551E+00 ( -8.622eV) - -0.3998407E+00 ( -10.880eV) - - Total PSPW energy : -0.2085276702E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308680E+01 - main loop : 0.122734E+02 - epilogue : 0.390451E-01 - total : 0.153993E+02 - cputime/step: 0.149676E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.999696E-01 0.121914E-02 - dot products : 0.225275E+01 0.274726E-01 - geodesic : 0.226290E+01 0.275963E-01 - ffm_dgemm : 0.439513E+00 0.535991E-02 - fmf_dgemm : 0.179585E+01 0.219006E-01 - m_diagonalize : 0.422912E-01 0.515746E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290139E+00 0.353829E-02 - local pseudopotentials : 0.589132E-03 0.718454E-05 - non-local pseudopotentials : 0.290673E+01 0.354479E-01 - hartree potentials : 0.111380E-01 0.135829E-03 - ion-ion interaction : 0.118153E+01 0.144089E-01 - structure factors : 0.906119E-01 0.110502E-02 - phase factors : 0.782013E-04 0.953674E-06 - masking and packing : 0.423855E+00 0.516896E-02 - queue fft : 0.385821E+01 0.470513E-01 - queue fft (serial) : 0.207944E+01 0.253590E-01 - queue fft (message passing): 0.147799E+01 0.180243E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:04 2011 <<< - Line search: - step= 0.30 grad=-6.6D-03 hess=-6.0D-02 energy= -208.527670 mode=negative - new step= 0.60 predicted energy= -208.545536 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978909938319 47.99999999999999 2.1090061681405814E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.322 0.736 9.627 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.668 beta= 97.726 gamma= 89.117 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64179548 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:37:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085186047E+03 -0.20818E-04 0.26886E-02 - 20 -0.2085186416E+03 -0.23689E-06 0.12355E-05 - 30 -0.2085186421E+03 -0.56482E-08 0.16009E-07 - 40 -0.2085186421E+03 -0.66058E-09 0.34747E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085186421E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2405606256E+02 ( 0.50117E+00/electron) - hartree energy : 0.4601356455E+02 ( 0.95862E+00/electron) - exc-corr energy : -0.5250309728E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2019429655E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1474600438E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442638687E+03 ( -0.30055E+01/electron) - V_nl (planewave) : -0.3282319061E+01 ( -0.68382E-01/electron) - V_Coul (planewave) : 0.9202712910E+02 ( 0.19172E+01/electron) - V_xc. (planewave) : -0.6788492265E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8368638586E+00 - - orbital energies: - 0.7045607E+00 ( 19.172eV) - 0.6117232E+00 ( 16.646eV) - 0.5781109E+00 ( 15.731eV) - 0.5617129E+00 ( 15.285eV) - 0.5546378E+00 ( 15.093eV) - 0.5479581E+00 ( 14.911eV) - 0.5414459E+00 ( 14.734eV) - 0.5399733E+00 ( 14.694eV) - 0.5256648E+00 ( 14.304eV) - 0.5149319E+00 ( 14.012eV) - 0.5044581E+00 ( 13.727eV) - 0.4945102E+00 ( 13.456eV) - 0.4737541E+00 ( 12.892eV) - 0.4628889E+00 ( 12.596eV) - 0.4612712E+00 ( 12.552eV) - 0.4304944E+00 ( 11.714eV) - 0.4234795E+00 ( 11.524eV) - 0.4183417E+00 ( 11.384eV) - 0.4001797E+00 ( 10.890eV) - 0.3881960E+00 ( 10.563eV) - 0.3584270E+00 ( 9.753eV) - 0.3527917E+00 ( 9.600eV) - 0.3393467E+00 ( 9.234eV) - 0.3274115E+00 ( 8.909eV) - 0.3198725E+00 ( 8.704eV) - 0.3186688E+00 ( 8.671eV) - 0.3141491E+00 ( 8.549eV) - 0.2959111E+00 ( 8.052eV) - 0.2703808E+00 ( 7.357eV) - 0.2349356E+00 ( 6.393eV) - 0.2115496E+00 ( 5.757eV) - 0.2024585E+00 ( 5.509eV) - 0.1835687E+00 ( 4.995eV) - 0.1826205E+00 ( 4.969eV) - 0.1651336E+00 ( 4.494eV) - 0.1504427E+00 ( 4.094eV) - -0.6185859E-01 ( -1.683eV) - -0.9298728E-01 ( -2.530eV) - -0.1134821E+00 ( -3.088eV) - -0.1287071E+00 ( -3.502eV) - -0.1375991E+00 ( -3.744eV) - -0.1430155E+00 ( -3.892eV) - -0.1765840E+00 ( -4.805eV) - -0.2294586E+00 ( -6.244eV) - -0.2516599E+00 ( -6.848eV) - -0.2858335E+00 ( -7.778eV) - -0.3168252E+00 ( -8.621eV) - -0.3999196E+00 ( -10.882eV) - - Total PSPW energy : -0.2085186421E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308092E+01 - main loop : 0.124494E+02 - epilogue : 0.367420E-01 - total : 0.155671E+02 - cputime/step: 0.148208E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101498E+00 0.120831E-02 - dot products : 0.225850E+01 0.268869E-01 - geodesic : 0.224374E+01 0.267111E-01 - ffm_dgemm : 0.441278E+00 0.525331E-02 - fmf_dgemm : 0.180761E+01 0.215192E-01 - m_diagonalize : 0.425580E-01 0.506642E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297141E+00 0.353739E-02 - local pseudopotentials : 0.551939E-03 0.657070E-05 - non-local pseudopotentials : 0.295485E+01 0.351768E-01 - hartree potentials : 0.117555E-01 0.139946E-03 - ion-ion interaction : 0.118228E+01 0.140747E-01 - structure factors : 0.911984E-01 0.108570E-02 - phase factors : 0.660419E-04 0.786214E-06 - masking and packing : 0.422917E+00 0.503473E-02 - queue fft : 0.396115E+01 0.471566E-01 - queue fft (serial) : 0.214555E+01 0.255422E-01 - queue fft (message passing): 0.150438E+01 0.179093E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:20 2011 <<< -warning: line search expected E= -208.545536 found E= -208.518642 Backtracking to alpha= 0.30 - - -------- - Step 52 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00457808 5.47449996 3.02692604 - 2 Si 14.0000 4.39831071 6.28088980 6.60416726 - 3 Si 14.0000 1.98856874 10.00570703 3.34532599 - 4 Si 14.0000 3.41432006 1.74968273 6.28576730 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.30690384 9.12536764 8.76844100 - 7 Mg 12.0000 4.09598495 2.63002212 0.86265229 - 8 O 8.0000 0.11886079 8.30044498 1.67365773 - 9 O 8.0000 5.28402800 3.45494478 7.95743557 - 10 O 8.0000 3.47636020 7.26003587 3.49830758 - 11 O 8.0000 1.92652859 4.49535389 6.13278571 - 12 O 8.0000 0.65546407 5.79917321 9.56394183 - 13 O 8.0000 4.74742472 5.95621655 0.06715147 - 14 O 8.0000 1.28921759 2.07837519 2.34709265 - 15 O 8.0000 4.11367121 9.67701458 7.28400065 - 16 O 8.0000 4.61722938 11.29572108 3.58886864 - 17 O 8.0000 0.78565941 0.45966869 6.04222466 - 18 O 8.0000 0.17314848 7.69568700 5.67364172 - 19 O 8.0000 5.22974032 4.05970276 3.95745157 - 20 H 1.0000 5.63778920 9.16648026 4.87640472 - 21 H 1.0000 -0.23490041 2.58890950 4.75468858 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.683 9.631 > - a= 6.721 b= 10.970 c= 9.745 - alpha= 85.981 beta= 97.705 gamma= 89.127 - omega= 710.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995951603908 48.00000000000001 4.0483960923154427E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.683 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.981 beta= 97.705 gamma= 89.127 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64139806 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:37:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085276307E+03 -0.21879E-04 0.27094E-02 - 20 -0.2085276697E+03 -0.24900E-06 0.13164E-05 - 30 -0.2085276702E+03 -0.57532E-08 0.16075E-07 - 40 -0.2085276702E+03 -0.80985E-09 0.36351E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085276702E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404671389E+02 ( 0.50097E+00/electron) - hartree energy : 0.4600320744E+02 ( 0.95840E+00/electron) - exc-corr energy : -0.5249956593E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019518708E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1474595338E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442512733E+03 ( -0.30052E+01/electron) - V_nl (planewave) : -0.3287701445E+01 ( -0.68494E-01/electron) - V_Coul (planewave) : 0.9200641487E+02 ( 0.19168E+01/electron) - V_xc. (planewave) : -0.6788026009E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369266926E+00 - - orbital energies: - 0.7051102E+00 ( 19.187eV) - 0.6116656E+00 ( 16.644eV) - 0.5773856E+00 ( 15.712eV) - 0.5619385E+00 ( 15.291eV) - 0.5546799E+00 ( 15.094eV) - 0.5471161E+00 ( 14.888eV) - 0.5403657E+00 ( 14.704eV) - 0.5394933E+00 ( 14.680eV) - 0.5255589E+00 ( 14.301eV) - 0.5138625E+00 ( 13.983eV) - 0.5045264E+00 ( 13.729eV) - 0.4950978E+00 ( 13.472eV) - 0.4731575E+00 ( 12.875eV) - 0.4629347E+00 ( 12.597eV) - 0.4612872E+00 ( 12.552eV) - 0.4291686E+00 ( 11.678eV) - 0.4234371E+00 ( 11.522eV) - 0.4175114E+00 ( 11.361eV) - 0.4003654E+00 ( 10.895eV) - 0.3874009E+00 ( 10.542eV) - 0.3584813E+00 ( 9.755eV) - 0.3527676E+00 ( 9.599eV) - 0.3398470E+00 ( 9.248eV) - 0.3264826E+00 ( 8.884eV) - 0.3204759E+00 ( 8.721eV) - 0.3189499E+00 ( 8.679eV) - 0.3141776E+00 ( 8.549eV) - 0.2968538E+00 ( 8.078eV) - 0.2708391E+00 ( 7.370eV) - 0.2345157E+00 ( 6.382eV) - 0.2116768E+00 ( 5.760eV) - 0.2023592E+00 ( 5.507eV) - 0.1838912E+00 ( 5.004eV) - 0.1820201E+00 ( 4.953eV) - 0.1650524E+00 ( 4.491eV) - 0.1505045E+00 ( 4.095eV) - -0.6133476E-01 ( -1.669eV) - -0.9377815E-01 ( -2.552eV) - -0.1138499E+00 ( -3.098eV) - -0.1287748E+00 ( -3.504eV) - -0.1375880E+00 ( -3.744eV) - -0.1426767E+00 ( -3.882eV) - -0.1763882E+00 ( -4.800eV) - -0.2294943E+00 ( -6.245eV) - -0.2519105E+00 ( -6.855eV) - -0.2851118E+00 ( -7.758eV) - -0.3168540E+00 ( -8.622eV) - -0.3998402E+00 ( -10.880eV) - - Total PSPW energy : -0.2085276702E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00106 0.00343 0.00948 ) - 2 Si ( 0.00106 -0.00343 -0.00948 ) - 3 Si ( -0.00135 -0.00747 -0.00253 ) - 4 Si ( 0.00135 0.00747 0.00253 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00469 -0.00214 -0.00164 ) - 7 Mg ( 0.00469 0.00214 0.00164 ) - 8 O ( -0.00161 0.00789 -0.00800 ) - 9 O ( 0.00161 -0.00789 0.00800 ) - 10 O ( 0.00213 -0.01054 0.00029 ) - 11 O ( -0.00213 0.01054 -0.00029 ) - 12 O ( -0.00635 -0.00962 -0.00746 ) - 13 O ( 0.00635 0.00962 0.00746 ) - 14 O ( -0.00551 0.00531 -0.00641 ) - 15 O ( 0.00551 -0.00531 0.00641 ) - 16 O ( 0.00813 -0.00746 0.00626 ) - 17 O ( -0.00813 0.00746 -0.00626 ) - 18 O ( -0.00681 -0.01217 -0.01105 ) - 19 O ( 0.00681 0.01217 0.01105 ) - 20 H ( -0.00095 0.00349 0.00313 ) - 21 H ( 0.00095 -0.00349 -0.00313 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.495750E-01 - |F|/nion = 0.236071E-02 - max|Fatom|= 0.177877E-01 ( 0.915eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00336 -0.00896 0.01465 ) - ( -0.01689 0.00598 -0.01892 ) - ( 0.02156 -0.01699 0.00283 ) - =================================================== - |S| = 0.41794E-01 - pressure = 0.182E-02 au - = 0.535E+00 Mbar - = 0.535E+02 GPa - = 0.528E+06 atm - - - dE/da = -0.00362 - dE/db = 0.00598 - dE/dc = -0.00051 - dE/dalpha = 0.18812 - dE/dbeta = -0.14526 - dE/dgamma = 0.12373 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307941E+01 - main loop : 0.170041E+02 - epilogue : 0.387321E-01 - total : 0.201222E+02 - cputime/step: 0.204868E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.129029E+00 0.155456E-02 - dot products : 0.245449E+01 0.295722E-01 - geodesic : 0.223789E+01 0.269625E-01 - ffm_dgemm : 0.438458E+00 0.528263E-02 - fmf_dgemm : 0.180765E+01 0.217789E-01 - m_diagonalize : 0.424981E-01 0.512025E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293668E+00 0.353817E-02 - local pseudopotentials : 0.499225E-02 0.601475E-04 - non-local pseudopotentials : 0.326129E+01 0.392927E-01 - hartree potentials : 0.112672E-01 0.135749E-03 - ion-ion interaction : 0.212927E+01 0.256538E-01 - structure factors : 0.107998E+00 0.130118E-02 - phase factors : 0.691414E-04 0.833029E-06 - masking and packing : 0.442681E+00 0.533350E-02 - queue fft : 0.392581E+01 0.472989E-01 - queue fft (serial) : 0.212608E+01 0.256154E-01 - queue fft (message passing): 0.149305E+01 0.179886E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -208.52767020 -7.3D-03 0.18812 0.06646 0.00080 0.00545 2812.5 - ok - - Restricting large step in mode 1 eval= 4.7D-01 step=-4.0D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.15 - Restricting overall step due to uphill motion. alpha= 0.13 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99943220119133 47.99999999999999 5.6779880866741905E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.322 0.874 9.615 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.053 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.969 c= 9.745 - alpha= 84.856 beta= 97.715 gamma= 89.123 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64229711 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:37:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085037342E+03 -0.76004E-04 0.71251E-02 - 20 -0.2085038749E+03 -0.14384E-05 0.46128E-05 - 30 -0.2085038784E+03 -0.64870E-07 0.12232E-06 - 40 -0.2085038786E+03 -0.57127E-08 0.47994E-08 - 50 -0.2085038786E+03 -0.96861E-09 0.31993E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085038786E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2411985148E+02 ( 0.50250E+00/electron) - hartree energy : 0.4585873407E+02 ( 0.95539E+00/electron) - exc-corr energy : -0.5251429040E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2021487373E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1474952066E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1439157490E+03 ( -0.29982E+01/electron) - V_nl (planewave) : -0.3279042514E+01 ( -0.68313E-01/electron) - V_Coul (planewave) : 0.9171746814E+02 ( 0.19108E+01/electron) - V_xc. (planewave) : -0.6789803167E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8364702688E+00 - - orbital energies: - 0.7046607E+00 ( 19.175eV) - 0.6136520E+00 ( 16.698eV) - 0.5768368E+00 ( 15.697eV) - 0.5625591E+00 ( 15.308eV) - 0.5579085E+00 ( 15.182eV) - 0.5485795E+00 ( 14.928eV) - 0.5454310E+00 ( 14.842eV) - 0.5412102E+00 ( 14.727eV) - 0.5274787E+00 ( 14.354eV) - 0.5149973E+00 ( 14.014eV) - 0.5045238E+00 ( 13.729eV) - 0.4949146E+00 ( 13.467eV) - 0.4728883E+00 ( 12.868eV) - 0.4635538E+00 ( 12.614eV) - 0.4606897E+00 ( 12.536eV) - 0.4285978E+00 ( 11.663eV) - 0.4250601E+00 ( 11.567eV) - 0.4201331E+00 ( 11.432eV) - 0.4004632E+00 ( 10.897eV) - 0.3888171E+00 ( 10.580eV) - 0.3597979E+00 ( 9.791eV) - 0.3525994E+00 ( 9.595eV) - 0.3401149E+00 ( 9.255eV) - 0.3298382E+00 ( 8.975eV) - 0.3201766E+00 ( 8.713eV) - 0.3187168E+00 ( 8.673eV) - 0.3154867E+00 ( 8.585eV) - 0.2956561E+00 ( 8.045eV) - 0.2717188E+00 ( 7.394eV) - 0.2358104E+00 ( 6.417eV) - 0.2119210E+00 ( 5.767eV) - 0.2027816E+00 ( 5.518eV) - 0.1853346E+00 ( 5.043eV) - 0.1827969E+00 ( 4.974eV) - 0.1651833E+00 ( 4.495eV) - 0.1500928E+00 ( 4.084eV) - -0.6027585E-01 ( -1.640eV) - -0.9108772E-01 ( -2.479eV) - -0.1122622E+00 ( -3.055eV) - -0.1274261E+00 ( -3.467eV) - -0.1377707E+00 ( -3.749eV) - -0.1441054E+00 ( -3.921eV) - -0.1765206E+00 ( -4.803eV) - -0.2285886E+00 ( -6.220eV) - -0.2524113E+00 ( -6.869eV) - -0.2842966E+00 ( -7.736eV) - -0.3163341E+00 ( -8.608eV) - -0.3999765E+00 ( -10.884eV) - - Total PSPW energy : -0.2085038786E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308717E+01 - main loop : 0.154812E+02 - epilogue : 0.360551E-01 - total : 0.186045E+02 - cputime/step: 0.150303E+00 ( 103 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.122654E+00 0.119082E-02 - dot products : 0.293619E+01 0.285067E-01 - geodesic : 0.289836E+01 0.281394E-01 - ffm_dgemm : 0.548103E+00 0.532139E-02 - fmf_dgemm : 0.219918E+01 0.213513E-01 - m_diagonalize : 0.533988E-01 0.518435E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364214E+00 0.353606E-02 - local pseudopotentials : 0.587940E-03 0.570816E-05 - non-local pseudopotentials : 0.371140E+01 0.360330E-01 - hartree potentials : 0.146897E-01 0.142618E-03 - ion-ion interaction : 0.147745E+01 0.143442E-01 - structure factors : 0.117518E+00 0.114095E-02 - phase factors : 0.638962E-04 0.620351E-06 - masking and packing : 0.487262E+00 0.473070E-02 - queue fft : 0.478487E+01 0.464551E-01 - queue fft (serial) : 0.261857E+01 0.254230E-01 - queue fft (message passing): 0.178734E+01 0.173528E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:58 2011 <<< - Line search: - step= 0.13 grad=-2.9D-02 hess= 1.6D+00 energy= -208.503879 mode=bracket - new step= 0.01 predicted energy= -208.527805 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967081375312 48.00000000000001 3.2918624687994225E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.696 9.630 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.902 beta= 97.705 gamma= 89.127 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64145399 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085221559E+03 -0.66797E-04 0.62376E-02 - 20 -0.2085222806E+03 -0.13168E-05 0.42735E-05 - 30 -0.2085222837E+03 -0.54289E-07 0.11435E-06 - 40 -0.2085222839E+03 -0.46787E-08 0.39992E-08 - 50 -0.2085222839E+03 -0.82041E-09 0.25012E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085222839E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2405122200E+02 ( 0.50107E+00/electron) - hartree energy : 0.4598895884E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249957095E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019651246E+03 ( -0.96174E+01/ion) - - kinetic (planewave) : 0.1474474269E+03 ( 0.30718E+01/electron) - V_local (planewave) : -0.1442168670E+03 ( -0.30045E+01/electron) - V_nl (planewave) : -0.3277107013E+01 ( -0.68273E-01/electron) - V_Coul (planewave) : 0.9197791767E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6788014852E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8368827282E+00 - - orbital energies: - 0.7050697E+00 ( 19.186eV) - 0.6117725E+00 ( 16.647eV) - 0.5774284E+00 ( 15.713eV) - 0.5619613E+00 ( 15.292eV) - 0.5547250E+00 ( 15.095eV) - 0.5472592E+00 ( 14.892eV) - 0.5408748E+00 ( 14.718eV) - 0.5395313E+00 ( 14.682eV) - 0.5256566E+00 ( 14.304eV) - 0.5139436E+00 ( 13.985eV) - 0.5045159E+00 ( 13.729eV) - 0.4950357E+00 ( 13.471eV) - 0.4733060E+00 ( 12.879eV) - 0.4630010E+00 ( 12.599eV) - 0.4612681E+00 ( 12.552eV) - 0.4291141E+00 ( 11.677eV) - 0.4236216E+00 ( 11.527eV) - 0.4177783E+00 ( 11.368eV) - 0.4003368E+00 ( 10.894eV) - 0.3875071E+00 ( 10.545eV) - 0.3585361E+00 ( 9.756eV) - 0.3527777E+00 ( 9.600eV) - 0.3398237E+00 ( 9.247eV) - 0.3267442E+00 ( 8.891eV) - 0.3204025E+00 ( 8.719eV) - 0.3189978E+00 ( 8.680eV) - 0.3142163E+00 ( 8.550eV) - 0.2967632E+00 ( 8.075eV) - 0.2709158E+00 ( 7.372eV) - 0.2346413E+00 ( 6.385eV) - 0.2117258E+00 ( 5.761eV) - 0.2024215E+00 ( 5.508eV) - 0.1839982E+00 ( 5.007eV) - 0.1820640E+00 ( 4.954eV) - 0.1651489E+00 ( 4.494eV) - 0.1504372E+00 ( 4.094eV) - -0.6134551E-01 ( -1.669eV) - -0.9363506E-01 ( -2.548eV) - -0.1137925E+00 ( -3.096eV) - -0.1287468E+00 ( -3.503eV) - -0.1376335E+00 ( -3.745eV) - -0.1428211E+00 ( -3.886eV) - -0.1764471E+00 ( -4.801eV) - -0.2294614E+00 ( -6.244eV) - -0.2519931E+00 ( -6.857eV) - -0.2850721E+00 ( -7.757eV) - -0.3168830E+00 ( -8.623eV) - -0.3998788E+00 ( -10.881eV) - - Total PSPW energy : -0.2085222839E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310414E+01 - main loop : 0.157186E+02 - epilogue : 0.356569E-01 - total : 0.188584E+02 - cputime/step: 0.148288E+00 ( 106 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.127483E+00 0.120267E-02 - dot products : 0.295886E+01 0.279137E-01 - geodesic : 0.297019E+01 0.280207E-01 - ffm_dgemm : 0.559866E+00 0.528175E-02 - fmf_dgemm : 0.225046E+01 0.212307E-01 - m_diagonalize : 0.533805E-01 0.503590E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.374382E+00 0.353190E-02 - local pseudopotentials : 0.616789E-03 0.581876E-05 - non-local pseudopotentials : 0.371691E+01 0.350652E-01 - hartree potentials : 0.146644E-01 0.138344E-03 - ion-ion interaction : 0.147722E+01 0.139360E-01 - structure factors : 0.116342E+00 0.109757E-02 - phase factors : 0.579357E-04 0.546563E-06 - masking and packing : 0.524049E+00 0.494386E-02 - queue fft : 0.493336E+01 0.465411E-01 - queue fft (serial) : 0.267166E+01 0.252043E-01 - queue fft (message passing): 0.186944E+01 0.176362E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.686 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.961 beta= 97.705 gamma= 89.127 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64141195 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085277357E+03 -0.31592E-06 0.26861E-04 - 20 -0.2085277363E+03 -0.65540E-08 0.13549E-07 - 30 -0.2085277363E+03 -0.96647E-09 0.34532E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085277363E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404768908E+02 ( 0.50099E+00/electron) - hartree energy : 0.4600101275E+02 ( 0.95835E+00/electron) - exc-corr energy : -0.5249986733E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019551776E+03 ( -0.96169E+01/ion) - - kinetic (planewave) : 0.1474610614E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442465540E+03 ( -0.30051E+01/electron) - V_nl (planewave) : -0.3288211489E+01 ( -0.68504E-01/electron) - V_Coul (planewave) : 0.9200202550E+02 ( 0.19167E+01/electron) - V_xc. (planewave) : -0.6788063235E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369217687E+00 - - orbital energies: - 0.7050994E+00 ( 19.187eV) - 0.6117032E+00 ( 16.645eV) - 0.5773727E+00 ( 15.711eV) - 0.5619391E+00 ( 15.291eV) - 0.5546975E+00 ( 15.094eV) - 0.5471408E+00 ( 14.889eV) - 0.5404346E+00 ( 14.706eV) - 0.5395081E+00 ( 14.681eV) - 0.5255929E+00 ( 14.302eV) - 0.5138831E+00 ( 13.984eV) - 0.5045363E+00 ( 13.729eV) - 0.4951028E+00 ( 13.473eV) - 0.4731608E+00 ( 12.875eV) - 0.4629444E+00 ( 12.597eV) - 0.4612753E+00 ( 12.552eV) - 0.4291529E+00 ( 11.678eV) - 0.4234586E+00 ( 11.523eV) - 0.4175402E+00 ( 11.362eV) - 0.4003536E+00 ( 10.894eV) - 0.3874171E+00 ( 10.542eV) - 0.3584868E+00 ( 9.755eV) - 0.3527476E+00 ( 9.599eV) - 0.3398569E+00 ( 9.248eV) - 0.3265332E+00 ( 8.885eV) - 0.3204603E+00 ( 8.720eV) - 0.3189479E+00 ( 8.679eV) - 0.3141972E+00 ( 8.550eV) - 0.2968402E+00 ( 8.077eV) - 0.2708508E+00 ( 7.370eV) - 0.2345348E+00 ( 6.382eV) - 0.2116840E+00 ( 5.760eV) - 0.2023628E+00 ( 5.507eV) - 0.1839157E+00 ( 5.005eV) - 0.1820376E+00 ( 4.954eV) - 0.1650466E+00 ( 4.491eV) - 0.1504995E+00 ( 4.095eV) - -0.6131668E-01 ( -1.669eV) - -0.9373313E-01 ( -2.551eV) - -0.1138187E+00 ( -3.097eV) - -0.1287498E+00 ( -3.503eV) - -0.1375867E+00 ( -3.744eV) - -0.1427015E+00 ( -3.883eV) - -0.1763886E+00 ( -4.800eV) - -0.2294768E+00 ( -6.244eV) - -0.2519175E+00 ( -6.855eV) - -0.2850961E+00 ( -7.758eV) - -0.3168449E+00 ( -8.622eV) - -0.3998404E+00 ( -10.880eV) - - Total PSPW energy : -0.2085277363E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307505E+01 - main loop : 0.101013E+02 - epilogue : 0.366030E-01 - total : 0.132129E+02 - cputime/step: 0.148548E+00 ( 68 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.837989E-01 0.123234E-02 - dot products : 0.189081E+01 0.278061E-01 - geodesic : 0.195915E+01 0.288111E-01 - ffm_dgemm : 0.348226E+00 0.512098E-02 - fmf_dgemm : 0.143754E+01 0.211403E-01 - m_diagonalize : 0.336139E-01 0.494322E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.240778E+00 0.354085E-02 - local pseudopotentials : 0.559092E-03 0.822193E-05 - non-local pseudopotentials : 0.234400E+01 0.344707E-01 - hartree potentials : 0.912881E-02 0.134247E-03 - ion-ion interaction : 0.886679E+00 0.130394E-01 - structure factors : 0.702341E-01 0.103285E-02 - phase factors : 0.681877E-04 0.100276E-05 - masking and packing : 0.360148E+00 0.529630E-02 - queue fft : 0.322510E+01 0.474280E-01 - queue fft (serial) : 0.173353E+01 0.254932E-01 - queue fft (message passing): 0.124048E+01 0.182424E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:30 2011 <<< -warning: line search wanted E= -208.527805 found E= -208.522284 Backtracked to alpha= 0.00 - - -------- - Step 53 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00454285 5.47550378 3.02681491 - 2 Si 14.0000 4.39825840 6.28320632 6.60403061 - 3 Si 14.0000 1.98853646 10.00685043 3.34527260 - 4 Si 14.0000 3.41426478 1.75185967 6.28557291 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.30684166 9.12839796 8.76822434 - 7 Mg 12.0000 4.09595958 2.63031214 0.86262117 - 8 O 8.0000 0.11880097 8.30117196 1.67354800 - 9 O 8.0000 5.28400027 3.45753813 7.95729751 - 10 O 8.0000 3.47630825 7.26116426 3.49831236 - 11 O 8.0000 1.92649299 4.49754584 6.13253316 - 12 O 8.0000 0.65535655 5.80260847 9.56362214 - 13 O 8.0000 4.74744469 5.95610163 0.06722337 - 14 O 8.0000 1.28917373 2.07935251 2.34696268 - 15 O 8.0000 4.11362752 9.67935759 7.28388283 - 16 O 8.0000 4.61715174 11.29703075 3.58873759 - 17 O 8.0000 0.78564950 0.46167935 6.04210792 - 18 O 8.0000 0.17320268 7.69748429 5.67361620 - 19 O 8.0000 5.22959857 4.06122581 3.95722931 - 20 H 1.0000 5.63780511 9.16801294 4.87630685 - 21 H 1.0000 -0.23500387 2.59069716 4.75453866 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.686 9.631 > - a= 6.721 b= 10.970 c= 9.745 - alpha= 85.961 beta= 97.705 gamma= 89.127 - omega= 710.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:30 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.686 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.961 beta= 97.705 gamma= 89.127 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64141195 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085277363E+03 -0.42463E-09 0.41206E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085277363E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404768907E+02 ( 0.50099E+00/electron) - hartree energy : 0.4600101274E+02 ( 0.95835E+00/electron) - exc-corr energy : -0.5249986735E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019551776E+03 ( -0.96169E+01/ion) - - kinetic (planewave) : 0.1474610628E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442465548E+03 ( -0.30051E+01/electron) - V_nl (planewave) : -0.3288212019E+01 ( -0.68504E-01/electron) - V_Coul (planewave) : 0.9200202547E+02 ( 0.19167E+01/electron) - V_xc. (planewave) : -0.6788063237E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369217703E+00 - - orbital energies: - 0.7050994E+00 ( 19.187eV) - 0.6117032E+00 ( 16.645eV) - 0.5773727E+00 ( 15.711eV) - 0.5619391E+00 ( 15.291eV) - 0.5546975E+00 ( 15.094eV) - 0.5471408E+00 ( 14.889eV) - 0.5404346E+00 ( 14.706eV) - 0.5395081E+00 ( 14.681eV) - 0.5255929E+00 ( 14.302eV) - 0.5138831E+00 ( 13.984eV) - 0.5045363E+00 ( 13.729eV) - 0.4951028E+00 ( 13.473eV) - 0.4731608E+00 ( 12.875eV) - 0.4629444E+00 ( 12.597eV) - 0.4612753E+00 ( 12.552eV) - 0.4291529E+00 ( 11.678eV) - 0.4234586E+00 ( 11.523eV) - 0.4175402E+00 ( 11.362eV) - 0.4003536E+00 ( 10.894eV) - 0.3874171E+00 ( 10.542eV) - 0.3584868E+00 ( 9.755eV) - 0.3527476E+00 ( 9.599eV) - 0.3398569E+00 ( 9.248eV) - 0.3265332E+00 ( 8.885eV) - 0.3204603E+00 ( 8.720eV) - 0.3189479E+00 ( 8.679eV) - 0.3141972E+00 ( 8.550eV) - 0.2968402E+00 ( 8.077eV) - 0.2708508E+00 ( 7.370eV) - 0.2345348E+00 ( 6.382eV) - 0.2116840E+00 ( 5.760eV) - 0.2023628E+00 ( 5.507eV) - 0.1839157E+00 ( 5.005eV) - 0.1820376E+00 ( 4.954eV) - 0.1650466E+00 ( 4.491eV) - 0.1504995E+00 ( 4.095eV) - -0.6131669E-01 ( -1.669eV) - -0.9373312E-01 ( -2.551eV) - -0.1138187E+00 ( -3.097eV) - -0.1287498E+00 ( -3.503eV) - -0.1375867E+00 ( -3.744eV) - -0.1427015E+00 ( -3.883eV) - -0.1763886E+00 ( -4.800eV) - -0.2294768E+00 ( -6.244eV) - -0.2519175E+00 ( -6.855eV) - -0.2850961E+00 ( -7.758eV) - -0.3168449E+00 ( -8.622eV) - -0.3998404E+00 ( -10.880eV) - - Total PSPW energy : -0.2085277363E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00100 0.00344 0.00944 ) - 2 Si ( 0.00100 -0.00344 -0.00944 ) - 3 Si ( -0.00135 -0.00748 -0.00246 ) - 4 Si ( 0.00135 0.00748 0.00246 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00474 -0.00209 -0.00158 ) - 7 Mg ( 0.00474 0.00209 0.00158 ) - 8 O ( -0.00158 0.00769 -0.00786 ) - 9 O ( 0.00158 -0.00769 0.00786 ) - 10 O ( 0.00212 -0.01042 0.00020 ) - 11 O ( -0.00212 0.01042 -0.00020 ) - 12 O ( -0.00637 -0.00965 -0.00740 ) - 13 O ( 0.00637 0.00965 0.00740 ) - 14 O ( -0.00555 0.00521 -0.00632 ) - 15 O ( 0.00555 -0.00521 0.00632 ) - 16 O ( 0.00814 -0.00753 0.00629 ) - 17 O ( -0.00814 0.00753 -0.00629 ) - 18 O ( -0.00682 -0.01194 -0.01111 ) - 19 O ( 0.00682 0.01194 0.01111 ) - 20 H ( -0.00096 0.00354 0.00312 ) - 21 H ( 0.00096 -0.00354 -0.00312 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.493195E-01 - |F|/nion = 0.234855E-02 - max|Fatom|= 0.176823E-01 ( 0.909eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00334 -0.00892 0.01465 ) - ( -0.01670 0.00585 -0.01833 ) - ( 0.02153 -0.01646 0.00275 ) - =================================================== - |S| = 0.41188E-01 - pressure = 0.175E-02 au - = 0.516E+00 Mbar - = 0.516E+02 GPa - = 0.509E+06 atm - - - dE/da = -0.00359 - dE/db = 0.00585 - dE/dc = -0.00055 - dE/dalpha = 0.18228 - dE/dbeta = -0.14510 - dE/dgamma = 0.12251 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220975E+00 - main loop : 0.554850E+01 - epilogue : 0.357740E-01 - total : 0.580525E+01 - cputime/step: 0.138713E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329847E-01 0.824618E-02 - dot products : 0.333229E+00 0.833072E-01 - geodesic : 0.432506E-01 0.108126E-01 - ffm_dgemm : 0.138159E-01 0.345397E-02 - fmf_dgemm : 0.401285E-01 0.100321E-01 - m_diagonalize : 0.234818E-02 0.587046E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.140970E-01 0.352424E-02 - local pseudopotentials : 0.458002E-02 0.114501E-02 - non-local pseudopotentials : 0.545785E+00 0.136446E+00 - hartree potentials : 0.598907E-03 0.149727E-03 - ion-ion interaction : 0.123981E+01 0.309952E+00 - structure factors : 0.318503E-01 0.796258E-02 - phase factors : 0.681877E-04 0.170469E-04 - masking and packing : 0.436225E-01 0.109056E-01 - queue fft : 0.182920E+00 0.457300E-01 - queue fft (serial) : 0.100984E+00 0.252460E-01 - queue fft (message passing): 0.672057E-01 0.168014E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:36 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 53 -208.52773628 -6.6D-05 0.18228 0.06585 0.00004 0.00034 2869.0 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99957148281411 48.00000000000000 4.2851718588821086E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.344 0.804 9.618 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.009 0.573 -0.049 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.964 c= 9.745 - alpha= 85.269 beta= 97.849 gamma= 89.081 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64248489 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085089699E+03 -0.66574E-04 0.76333E-02 - 20 -0.2085090856E+03 -0.69399E-06 0.32845E-05 - 30 -0.2085090870E+03 -0.17389E-07 0.35095E-07 - 40 -0.2085090871E+03 -0.75181E-09 0.10799E-08 - 50 -0.2085090871E+03 -0.63682E-09 0.30213E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085090871E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2412728433E+02 ( 0.50265E+00/electron) - hartree energy : 0.4594516649E+02 ( 0.95719E+00/electron) - exc-corr energy : -0.5251050578E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2020746563E+03 ( -0.96226E+01/ion) - - kinetic (planewave) : 0.1474803829E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1440717722E+03 ( -0.30015E+01/electron) - V_nl (planewave) : -0.3277702172E+01 ( -0.68285E-01/electron) - V_Coul (planewave) : 0.9189033298E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6789395715E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8364034331E+00 - - orbital energies: - 0.7049876E+00 ( 19.184eV) - 0.6120748E+00 ( 16.656eV) - 0.5776656E+00 ( 15.719eV) - 0.5616655E+00 ( 15.284eV) - 0.5565932E+00 ( 15.146eV) - 0.5482188E+00 ( 14.918eV) - 0.5432872E+00 ( 14.784eV) - 0.5412902E+00 ( 14.729eV) - 0.5272100E+00 ( 14.346eV) - 0.5152669E+00 ( 14.021eV) - 0.5046334E+00 ( 13.732eV) - 0.4941191E+00 ( 13.446eV) - 0.4725577E+00 ( 12.859eV) - 0.4640872E+00 ( 12.629eV) - 0.4628998E+00 ( 12.596eV) - 0.4318506E+00 ( 11.751eV) - 0.4250990E+00 ( 11.568eV) - 0.4200995E+00 ( 11.432eV) - 0.4003350E+00 ( 10.894eV) - 0.3898730E+00 ( 10.609eV) - 0.3604446E+00 ( 9.808eV) - 0.3531779E+00 ( 9.611eV) - 0.3401016E+00 ( 9.255eV) - 0.3283038E+00 ( 8.934eV) - 0.3204567E+00 ( 8.720eV) - 0.3185855E+00 ( 8.669eV) - 0.3149288E+00 ( 8.570eV) - 0.2958883E+00 ( 8.052eV) - 0.2716275E+00 ( 7.391eV) - 0.2347596E+00 ( 6.388eV) - 0.2117341E+00 ( 5.762eV) - 0.2030765E+00 ( 5.526eV) - 0.1837854E+00 ( 5.001eV) - 0.1829973E+00 ( 4.980eV) - 0.1667369E+00 ( 4.537eV) - 0.1524916E+00 ( 4.150eV) - -0.5996486E-01 ( -1.632eV) - -0.9213815E-01 ( -2.507eV) - -0.1135153E+00 ( -3.089eV) - -0.1285796E+00 ( -3.499eV) - -0.1373835E+00 ( -3.738eV) - -0.1432721E+00 ( -3.899eV) - -0.1756833E+00 ( -4.781eV) - -0.2283675E+00 ( -6.214eV) - -0.2524970E+00 ( -6.871eV) - -0.2841159E+00 ( -7.731eV) - -0.3145123E+00 ( -8.558eV) - -0.3992384E+00 ( -10.864eV) - - Total PSPW energy : -0.2085090871E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308317E+01 - main loop : 0.141471E+02 - epilogue : 0.354881E-01 - total : 0.172657E+02 - cputime/step: 0.152119E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.112086E+00 0.120522E-02 - dot products : 0.256763E+01 0.276089E-01 - geodesic : 0.261139E+01 0.280795E-01 - ffm_dgemm : 0.501820E+00 0.539591E-02 - fmf_dgemm : 0.203556E+01 0.218878E-01 - m_diagonalize : 0.483630E-01 0.520032E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329142E+00 0.353916E-02 - local pseudopotentials : 0.534058E-03 0.574256E-05 - non-local pseudopotentials : 0.330606E+01 0.355491E-01 - hartree potentials : 0.130618E-01 0.140449E-03 - ion-ion interaction : 0.147729E+01 0.158848E-01 - structure factors : 0.107769E+00 0.115881E-02 - phase factors : 0.598431E-04 0.643474E-06 - masking and packing : 0.474613E+00 0.510337E-02 - queue fft : 0.440601E+01 0.473764E-01 - queue fft (serial) : 0.237942E+01 0.255852E-01 - queue fft (message passing): 0.167927E+01 0.180567E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:54 2011 <<< - Line search: - step= 1.00 grad=-4.2D-03 hess= 2.3D-02 energy= -208.509087 mode=bracket - new step= 0.09 predicted energy= -208.527928 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974768438440 48.00000000000000 2.5231561560445925E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.320 0.697 9.630 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.969 c= 9.745 - alpha= 85.898 beta= 97.718 gamma= 89.123 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64150693 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085223471E+03 -0.55551E-04 0.63174E-02 - 20 -0.2085224443E+03 -0.57865E-06 0.27456E-05 - 30 -0.2085224455E+03 -0.12858E-07 0.26143E-07 - 40 -0.2085224455E+03 -0.84459E-09 0.66253E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085224455E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2405480175E+02 ( 0.50114E+00/electron) - hartree energy : 0.4599191729E+02 ( 0.95816E+00/electron) - exc-corr energy : -0.5249992334E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019660405E+03 ( -0.96174E+01/ion) - - kinetic (planewave) : 0.1474489999E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1442199304E+03 ( -0.30046E+01/electron) - V_nl (planewave) : -0.3277468460E+01 ( -0.68281E-01/electron) - V_Coul (planewave) : 0.9198383458E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6788063392E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8368601905E+00 - - orbital energies: - 0.7050849E+00 ( 19.186eV) - 0.6117086E+00 ( 16.646eV) - 0.5774952E+00 ( 15.715eV) - 0.5618795E+00 ( 15.290eV) - 0.5546775E+00 ( 15.094eV) - 0.5472973E+00 ( 14.893eV) - 0.5408538E+00 ( 14.717eV) - 0.5395890E+00 ( 14.683eV) - 0.5257397E+00 ( 14.306eV) - 0.5140208E+00 ( 13.987eV) - 0.5045277E+00 ( 13.729eV) - 0.4949783E+00 ( 13.469eV) - 0.4732806E+00 ( 12.879eV) - 0.4630767E+00 ( 12.601eV) - 0.4614348E+00 ( 12.556eV) - 0.4293935E+00 ( 11.684eV) - 0.4236885E+00 ( 11.529eV) - 0.4178441E+00 ( 11.370eV) - 0.4003262E+00 ( 10.894eV) - 0.3876594E+00 ( 10.549eV) - 0.3586406E+00 ( 9.759eV) - 0.3528029E+00 ( 9.600eV) - 0.3398554E+00 ( 9.248eV) - 0.3267198E+00 ( 8.891eV) - 0.3204120E+00 ( 8.719eV) - 0.3189886E+00 ( 8.680eV) - 0.3142250E+00 ( 8.551eV) - 0.2967522E+00 ( 8.075eV) - 0.2709314E+00 ( 7.372eV) - 0.2345914E+00 ( 6.384eV) - 0.2117312E+00 ( 5.762eV) - 0.2024656E+00 ( 5.509eV) - 0.1839082E+00 ( 5.004eV) - 0.1821077E+00 ( 4.955eV) - 0.1652791E+00 ( 4.498eV) - 0.1506481E+00 ( 4.099eV) - -0.6127403E-01 ( -1.667eV) - -0.9362350E-01 ( -2.548eV) - -0.1138350E+00 ( -3.098eV) - -0.1287889E+00 ( -3.505eV) - -0.1375999E+00 ( -3.744eV) - -0.1427924E+00 ( -3.886eV) - -0.1763640E+00 ( -4.799eV) - -0.2294059E+00 ( -6.243eV) - -0.2520084E+00 ( -6.858eV) - -0.2850170E+00 ( -7.756eV) - -0.3166945E+00 ( -8.618eV) - -0.3998107E+00 ( -10.879eV) - - Total PSPW energy : -0.2085224455E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308547E+01 - main loop : 0.127093E+02 - epilogue : 0.361300E-01 - total : 0.158309E+02 - cputime/step: 0.147782E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104504E+00 0.121516E-02 - dot products : 0.235750E+01 0.274127E-01 - geodesic : 0.238201E+01 0.276978E-01 - ffm_dgemm : 0.465631E+00 0.541431E-02 - fmf_dgemm : 0.185465E+01 0.215657E-01 - m_diagonalize : 0.450089E-01 0.523359E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304020E+00 0.353512E-02 - local pseudopotentials : 0.550985E-03 0.640681E-05 - non-local pseudopotentials : 0.296549E+01 0.344825E-01 - hartree potentials : 0.117309E-01 0.136406E-03 - ion-ion interaction : 0.118298E+01 0.137556E-01 - structure factors : 0.928042E-01 0.107912E-02 - phase factors : 0.660419E-04 0.767930E-06 - masking and packing : 0.438711E+00 0.510129E-02 - queue fft : 0.403609E+01 0.469313E-01 - queue fft (serial) : 0.217197E+01 0.252554E-01 - queue fft (message passing): 0.154251E+01 0.179362E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.945 beta= 97.708 gamma= 89.126 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143563 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085260089E+03 -0.42978E-06 0.39722E-04 - 20 -0.2085260097E+03 -0.57538E-08 0.28657E-07 - 30 -0.2085260097E+03 -0.94511E-09 0.25946E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085260097E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2404958887E+02 ( 0.50103E+00/electron) - hartree energy : 0.4599844600E+02 ( 0.95830E+00/electron) - exc-corr energy : -0.5249984026E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019578917E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474568917E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442392371E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284378348E+01 ( -0.68425E-01/electron) - V_Coul (planewave) : 0.9199689200E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788057935E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369042736E+00 - - orbital energies: - 0.7050891E+00 ( 19.187eV) - 0.6117015E+00 ( 16.645eV) - 0.5774883E+00 ( 15.714eV) - 0.5619192E+00 ( 15.291eV) - 0.5547050E+00 ( 15.094eV) - 0.5471542E+00 ( 14.889eV) - 0.5405719E+00 ( 14.710eV) - 0.5395816E+00 ( 14.683eV) - 0.5256631E+00 ( 14.304eV) - 0.5139028E+00 ( 13.984eV) - 0.5045291E+00 ( 13.729eV) - 0.4950755E+00 ( 13.472eV) - 0.4731997E+00 ( 12.877eV) - 0.4629939E+00 ( 12.599eV) - 0.4612953E+00 ( 12.553eV) - 0.4292280E+00 ( 11.680eV) - 0.4235148E+00 ( 11.525eV) - 0.4175976E+00 ( 11.363eV) - 0.4003278E+00 ( 10.894eV) - 0.3874554E+00 ( 10.543eV) - 0.3585408E+00 ( 9.756eV) - 0.3527466E+00 ( 9.599eV) - 0.3398613E+00 ( 9.248eV) - 0.3265859E+00 ( 8.887eV) - 0.3204490E+00 ( 8.720eV) - 0.3189357E+00 ( 8.679eV) - 0.3142383E+00 ( 8.551eV) - 0.2968126E+00 ( 8.077eV) - 0.2708984E+00 ( 7.372eV) - 0.2345332E+00 ( 6.382eV) - 0.2117115E+00 ( 5.761eV) - 0.2023778E+00 ( 5.507eV) - 0.1839064E+00 ( 5.004eV) - 0.1820506E+00 ( 4.954eV) - 0.1650660E+00 ( 4.492eV) - 0.1505378E+00 ( 4.096eV) - -0.6130611E-01 ( -1.668eV) - -0.9371704E-01 ( -2.550eV) - -0.1138293E+00 ( -3.097eV) - -0.1287564E+00 ( -3.504eV) - -0.1375977E+00 ( -3.744eV) - -0.1427294E+00 ( -3.884eV) - -0.1763850E+00 ( -4.800eV) - -0.2294628E+00 ( -6.244eV) - -0.2519404E+00 ( -6.856eV) - -0.2850847E+00 ( -7.758eV) - -0.3168054E+00 ( -8.621eV) - -0.3998372E+00 ( -10.880eV) - - Total PSPW energy : -0.2085260097E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306960E+01 - main loop : 0.886335E+01 - epilogue : 0.366769E-01 - total : 0.119696E+02 - cputime/step: 0.150226E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.723510E-01 0.122629E-02 - dot products : 0.162674E+01 0.275719E-01 - geodesic : 0.156635E+01 0.265483E-01 - ffm_dgemm : 0.314468E+00 0.532996E-02 - fmf_dgemm : 0.125920E+01 0.213423E-01 - m_diagonalize : 0.307293E-01 0.520835E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208536E+00 0.353451E-02 - local pseudopotentials : 0.586033E-03 0.993276E-05 - non-local pseudopotentials : 0.213315E+01 0.361551E-01 - hartree potentials : 0.853157E-02 0.144603E-03 - ion-ion interaction : 0.886381E+00 0.150234E-01 - structure factors : 0.681806E-01 0.115560E-02 - phase factors : 0.500679E-04 0.848609E-06 - masking and packing : 0.292507E+00 0.495774E-02 - queue fft : 0.275822E+01 0.467495E-01 - queue fft (serial) : 0.150301E+01 0.254747E-01 - queue fft (message passing): 0.103785E+01 0.175906E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:21 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.316 0.684 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.977 beta= 97.701 gamma= 89.128 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64138831 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085276392E+03 -0.17553E-06 0.17392E-04 - 20 -0.2085276395E+03 -0.21633E-08 0.78894E-08 - 30 -0.2085276395E+03 -0.93922E-09 0.25500E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085276395E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404605494E+02 ( 0.50096E+00/electron) - hartree energy : 0.4600190863E+02 ( 0.95837E+00/electron) - exc-corr energy : -0.5249955397E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019524647E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1474595438E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442492960E+03 ( -0.30052E+01/electron) - V_nl (planewave) : -0.3287777256E+01 ( -0.68495E-01/electron) - V_Coul (planewave) : 0.9200381725E+02 ( 0.19167E+01/electron) - V_xc. (planewave) : -0.6788023289E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369311724E+00 - - orbital energies: - 0.7051048E+00 ( 19.187eV) - 0.6116915E+00 ( 16.645eV) - 0.5773661E+00 ( 15.711eV) - 0.5619597E+00 ( 15.292eV) - 0.5546968E+00 ( 15.094eV) - 0.5471126E+00 ( 14.888eV) - 0.5403873E+00 ( 14.705eV) - 0.5394829E+00 ( 14.680eV) - 0.5255459E+00 ( 14.301eV) - 0.5138486E+00 ( 13.983eV) - 0.5045261E+00 ( 13.729eV) - 0.4951130E+00 ( 13.473eV) - 0.4731647E+00 ( 12.876eV) - 0.4629184E+00 ( 12.597eV) - 0.4612424E+00 ( 12.551eV) - 0.4290947E+00 ( 11.676eV) - 0.4234257E+00 ( 11.522eV) - 0.4175020E+00 ( 11.361eV) - 0.4003651E+00 ( 10.895eV) - 0.3873668E+00 ( 10.541eV) - 0.3584565E+00 ( 9.754eV) - 0.3527564E+00 ( 9.599eV) - 0.3398415E+00 ( 9.248eV) - 0.3265010E+00 ( 8.885eV) - 0.3204696E+00 ( 8.720eV) - 0.3189519E+00 ( 8.679eV) - 0.3141800E+00 ( 8.549eV) - 0.2968531E+00 ( 8.078eV) - 0.2708379E+00 ( 7.370eV) - 0.2345325E+00 ( 6.382eV) - 0.2116772E+00 ( 5.760eV) - 0.2023489E+00 ( 5.506eV) - 0.1839194E+00 ( 5.005eV) - 0.1820136E+00 ( 4.953eV) - 0.1650181E+00 ( 4.490eV) - 0.1504502E+00 ( 4.094eV) - -0.6134863E-01 ( -1.669eV) - -0.9377026E-01 ( -2.552eV) - -0.1138311E+00 ( -3.098eV) - -0.1287588E+00 ( -3.504eV) - -0.1375957E+00 ( -3.744eV) - -0.1426906E+00 ( -3.883eV) - -0.1764090E+00 ( -4.800eV) - -0.2295037E+00 ( -6.245eV) - -0.2519089E+00 ( -6.855eV) - -0.2851218E+00 ( -7.759eV) - -0.3168992E+00 ( -8.623eV) - -0.3998575E+00 ( -10.881eV) - - Total PSPW energy : -0.2085276395E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307511E+01 - main loop : 0.771430E+01 - epilogue : 0.352502E-01 - total : 0.108247E+02 - cputime/step: 0.154286E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.627105E-01 0.125421E-02 - dot products : 0.136243E+01 0.272486E-01 - geodesic : 0.139486E+01 0.278971E-01 - ffm_dgemm : 0.274148E+00 0.548295E-02 - fmf_dgemm : 0.109446E+01 0.218893E-01 - m_diagonalize : 0.267069E-01 0.534139E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177075E+00 0.354150E-02 - local pseudopotentials : 0.769138E-03 0.153828E-04 - non-local pseudopotentials : 0.175540E+01 0.351079E-01 - hartree potentials : 0.666833E-02 0.133367E-03 - ion-ion interaction : 0.886741E+00 0.177348E-01 - structure factors : 0.617251E-01 0.123450E-02 - phase factors : 0.638962E-04 0.127792E-05 - masking and packing : 0.272289E+00 0.544578E-02 - queue fft : 0.238079E+01 0.476158E-01 - queue fft (serial) : 0.127460E+01 0.254920E-01 - queue fft (message passing): 0.921595E+00 0.184319E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995268849474 48.00000000000001 4.7311505255720476E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.945 beta= 97.708 gamma= 89.126 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143563 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085260149E+03 -0.12468E-06 0.15356E-04 - 20 -0.2085260151E+03 -0.12384E-08 0.52150E-08 - 30 -0.2085260151E+03 -0.79666E-09 0.46507E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085260151E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2404968280E+02 ( 0.50104E+00/electron) - hartree energy : 0.4599868986E+02 ( 0.95831E+00/electron) - exc-corr energy : -0.5249982272E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019577417E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474567975E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442395978E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284340171E+01 ( -0.68424E-01/electron) - V_Coul (planewave) : 0.9199737971E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788055642E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369035324E+00 - - orbital energies: - 0.7050825E+00 ( 19.186eV) - 0.6117004E+00 ( 16.645eV) - 0.5774863E+00 ( 15.714eV) - 0.5619204E+00 ( 15.291eV) - 0.5547082E+00 ( 15.094eV) - 0.5471497E+00 ( 14.889eV) - 0.5405756E+00 ( 14.710eV) - 0.5395842E+00 ( 14.683eV) - 0.5256694E+00 ( 14.304eV) - 0.5139022E+00 ( 13.984eV) - 0.5045336E+00 ( 13.729eV) - 0.4950750E+00 ( 13.472eV) - 0.4732004E+00 ( 12.877eV) - 0.4629984E+00 ( 12.599eV) - 0.4612954E+00 ( 12.553eV) - 0.4292216E+00 ( 11.680eV) - 0.4235176E+00 ( 11.525eV) - 0.4175979E+00 ( 11.364eV) - 0.4003322E+00 ( 10.894eV) - 0.3874557E+00 ( 10.543eV) - 0.3585392E+00 ( 9.756eV) - 0.3527456E+00 ( 9.599eV) - 0.3398627E+00 ( 9.248eV) - 0.3265856E+00 ( 8.887eV) - 0.3204506E+00 ( 8.720eV) - 0.3189365E+00 ( 8.679eV) - 0.3142408E+00 ( 8.551eV) - 0.2968174E+00 ( 8.077eV) - 0.2708992E+00 ( 7.372eV) - 0.2345355E+00 ( 6.382eV) - 0.2117118E+00 ( 5.761eV) - 0.2023772E+00 ( 5.507eV) - 0.1839071E+00 ( 5.004eV) - 0.1820498E+00 ( 4.954eV) - 0.1650664E+00 ( 4.492eV) - 0.1505413E+00 ( 4.096eV) - -0.6129347E-01 ( -1.668eV) - -0.9371868E-01 ( -2.550eV) - -0.1138261E+00 ( -3.097eV) - -0.1287560E+00 ( -3.504eV) - -0.1375966E+00 ( -3.744eV) - -0.1427291E+00 ( -3.884eV) - -0.1763896E+00 ( -4.800eV) - -0.2294635E+00 ( -6.244eV) - -0.2519383E+00 ( -6.856eV) - -0.2850852E+00 ( -7.758eV) - -0.3167993E+00 ( -8.621eV) - -0.3998358E+00 ( -10.880eV) - - Total PSPW energy : -0.2085260151E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308336E+01 - main loop : 0.747360E+01 - epilogue : 0.352380E-01 - total : 0.105922E+02 - cputime/step: 0.152523E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.599489E-01 0.122345E-02 - dot products : 0.134909E+01 0.275324E-01 - geodesic : 0.121732E+01 0.248433E-01 - ffm_dgemm : 0.250467E+00 0.511158E-02 - fmf_dgemm : 0.100807E+01 0.205729E-01 - m_diagonalize : 0.251570E-01 0.513408E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173183E+00 0.353434E-02 - local pseudopotentials : 0.571966E-03 0.116728E-04 - non-local pseudopotentials : 0.183535E+01 0.374561E-01 - hartree potentials : 0.705409E-02 0.143961E-03 - ion-ion interaction : 0.886736E+00 0.180967E-01 - structure factors : 0.640774E-01 0.130770E-02 - phase factors : 0.560284E-04 0.114344E-05 - masking and packing : 0.236584E+00 0.482825E-02 - queue fft : 0.226422E+01 0.462086E-01 - queue fft (serial) : 0.123957E+01 0.252973E-01 - queue fft (message passing): 0.844057E+00 0.172256E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.945 beta= 97.708 gamma= 89.126 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143563 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085260258E+03 -0.23669E-08 0.44847E-06 - 20 -0.2085260258E+03 -0.96951E-09 0.30514E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085260258E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2404986158E+02 ( 0.50104E+00/electron) - hartree energy : 0.4599916955E+02 ( 0.95832E+00/electron) - exc-corr energy : -0.5249978942E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019574414E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474566479E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442402968E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284315557E+01 ( -0.68423E-01/electron) - V_Coul (planewave) : 0.9199833910E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788051306E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369021545E+00 - - orbital energies: - 0.7050703E+00 ( 19.186eV) - 0.6116984E+00 ( 16.645eV) - 0.5774828E+00 ( 15.714eV) - 0.5619228E+00 ( 15.291eV) - 0.5547143E+00 ( 15.095eV) - 0.5471403E+00 ( 14.889eV) - 0.5405825E+00 ( 14.710eV) - 0.5395899E+00 ( 14.683eV) - 0.5256814E+00 ( 14.305eV) - 0.5139015E+00 ( 13.984eV) - 0.5045421E+00 ( 13.729eV) - 0.4950738E+00 ( 13.472eV) - 0.4732019E+00 ( 12.877eV) - 0.4630076E+00 ( 12.599eV) - 0.4612954E+00 ( 12.553eV) - 0.4292080E+00 ( 11.679eV) - 0.4235242E+00 ( 11.525eV) - 0.4175983E+00 ( 11.364eV) - 0.4003406E+00 ( 10.894eV) - 0.3874560E+00 ( 10.543eV) - 0.3585357E+00 ( 9.756eV) - 0.3527438E+00 ( 9.599eV) - 0.3398652E+00 ( 9.248eV) - 0.3265847E+00 ( 8.887eV) - 0.3204534E+00 ( 8.720eV) - 0.3189381E+00 ( 8.679eV) - 0.3142455E+00 ( 8.551eV) - 0.2968265E+00 ( 8.077eV) - 0.2709012E+00 ( 7.372eV) - 0.2345401E+00 ( 6.382eV) - 0.2117125E+00 ( 5.761eV) - 0.2023757E+00 ( 5.507eV) - 0.1839081E+00 ( 5.004eV) - 0.1820481E+00 ( 4.954eV) - 0.1650665E+00 ( 4.492eV) - 0.1505477E+00 ( 4.097eV) - -0.6126922E-01 ( -1.667eV) - -0.9372257E-01 ( -2.550eV) - -0.1138184E+00 ( -3.097eV) - -0.1287562E+00 ( -3.504eV) - -0.1375936E+00 ( -3.744eV) - -0.1427293E+00 ( -3.884eV) - -0.1763989E+00 ( -4.800eV) - -0.2294648E+00 ( -6.244eV) - -0.2519343E+00 ( -6.856eV) - -0.2850860E+00 ( -7.758eV) - -0.3167878E+00 ( -8.620eV) - -0.3998329E+00 ( -10.880eV) - - Total PSPW energy : -0.2085260258E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220969E+00 - main loop : 0.450732E+01 - epilogue : 0.363290E-01 - total : 0.476462E+01 - cputime/step: 0.155425E+00 ( 29 evalulations, 12 linesearches) - - -Time spent doing total step - FFTs : 0.386212E-01 0.133177E-02 - dot products : 0.750744E+00 0.258877E-01 - geodesic : 0.743664E+00 0.256436E-01 - ffm_dgemm : 0.154861E+00 0.534003E-02 - fmf_dgemm : 0.599210E+00 0.206624E-01 - m_diagonalize : 0.152233E-01 0.524940E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.102811E+00 0.354522E-02 - local pseudopotentials : 0.608206E-03 0.209726E-04 - non-local pseudopotentials : 0.965444E+00 0.332912E-01 - hartree potentials : 0.372815E-02 0.128557E-03 - ion-ion interaction : 0.591773E+00 0.204060E-01 - structure factors : 0.384624E-01 0.132629E-02 - phase factors : 0.579357E-04 0.199778E-05 - masking and packing : 0.170589E+00 0.588239E-02 - queue fft : 0.143120E+01 0.493519E-01 - queue fft (serial) : 0.758072E+00 0.261404E-01 - queue fft (message passing): 0.563483E+00 0.194305E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:48 2011 <<< -warning: line search wanted E= -208.527928 found E= -208.522445 Giving up search, set alpha= 0.01 - - -------- - Step 54 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00450233 5.47591743 3.02690776 - 2 Si 14.0000 4.39802839 6.28412921 6.60380025 - 3 Si 14.0000 1.98848118 10.00722867 3.34515346 - 4 Si 14.0000 3.41404953 1.75281797 6.28555455 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.30653461 9.12956349 8.76808134 - 7 Mg 12.0000 4.09599611 2.63048315 0.86262667 - 8 O 8.0000 0.11876739 8.30132090 1.67350989 - 9 O 8.0000 5.28376333 3.45872573 7.95719811 - 10 O 8.0000 3.47636809 7.26153890 3.49816609 - 11 O 8.0000 1.92616263 4.49850774 6.13254191 - 12 O 8.0000 0.65504815 5.80383308 9.56353938 - 13 O 8.0000 4.74748256 5.95621355 0.06716863 - 14 O 8.0000 1.28906308 2.07957420 2.34690645 - 15 O 8.0000 4.11346764 9.68047244 7.28380156 - 16 O 8.0000 4.61714181 11.29744255 3.58872309 - 17 O 8.0000 0.78538891 0.46260409 6.04198491 - 18 O 8.0000 0.17285682 7.69827085 5.67342408 - 19 O 8.0000 5.22967390 4.06177579 3.95728393 - 20 H 1.0000 5.63753706 9.16906806 4.87620115 - 21 H 1.0000 -0.23500634 2.59097857 4.75450686 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.688 9.631 > - a= 6.721 b= 10.970 c= 9.745 - alpha= 85.953 beta= 97.706 gamma= 89.126 - omega= 709.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.688 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.953 beta= 97.706 gamma= 89.126 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64142378 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085277839E+03 -0.27626E-07 0.25630E-05 - 20 -0.2085277840E+03 -0.92260E-09 0.67811E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085277840E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404852994E+02 ( 0.50101E+00/electron) - hartree energy : 0.4600058918E+02 ( 0.95835E+00/electron) - exc-corr energy : -0.5250002829E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2019565345E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474618640E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442452140E+03 ( -0.30051E+01/electron) - V_nl (planewave) : -0.3288460365E+01 ( -0.68510E-01/electron) - V_Coul (planewave) : 0.9200117835E+02 ( 0.19167E+01/electron) - V_xc. (planewave) : -0.6788083804E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369169541E+00 - - orbital energies: - 0.7050967E+00 ( 19.187eV) - 0.6117096E+00 ( 16.646eV) - 0.5773762E+00 ( 15.711eV) - 0.5619291E+00 ( 15.291eV) - 0.5546984E+00 ( 15.094eV) - 0.5471556E+00 ( 14.889eV) - 0.5404583E+00 ( 14.707eV) - 0.5395211E+00 ( 14.681eV) - 0.5256163E+00 ( 14.303eV) - 0.5139004E+00 ( 13.984eV) - 0.5045417E+00 ( 13.729eV) - 0.4950980E+00 ( 13.472eV) - 0.4731595E+00 ( 12.875eV) - 0.4629578E+00 ( 12.598eV) - 0.4612916E+00 ( 12.552eV) - 0.4291821E+00 ( 11.679eV) - 0.4234753E+00 ( 11.523eV) - 0.4175596E+00 ( 11.362eV) - 0.4003484E+00 ( 10.894eV) - 0.3874424E+00 ( 10.543eV) - 0.3585019E+00 ( 9.755eV) - 0.3527432E+00 ( 9.599eV) - 0.3398647E+00 ( 9.248eV) - 0.3265499E+00 ( 8.886eV) - 0.3204557E+00 ( 8.720eV) - 0.3189459E+00 ( 8.679eV) - 0.3142059E+00 ( 8.550eV) - 0.2968341E+00 ( 8.077eV) - 0.2708575E+00 ( 7.370eV) - 0.2345366E+00 ( 6.382eV) - 0.2116875E+00 ( 5.760eV) - 0.2023699E+00 ( 5.507eV) - 0.1839143E+00 ( 5.005eV) - 0.1820498E+00 ( 4.954eV) - 0.1650607E+00 ( 4.492eV) - 0.1505241E+00 ( 4.096eV) - -0.6130090E-01 ( -1.668eV) - -0.9371420E-01 ( -2.550eV) - -0.1138121E+00 ( -3.097eV) - -0.1287447E+00 ( -3.503eV) - -0.1375818E+00 ( -3.744eV) - -0.1427065E+00 ( -3.883eV) - -0.1763785E+00 ( -4.800eV) - -0.2294631E+00 ( -6.244eV) - -0.2519211E+00 ( -6.855eV) - -0.2850832E+00 ( -7.758eV) - -0.3168173E+00 ( -8.621eV) - -0.3998317E+00 ( -10.880eV) - - Total PSPW energy : -0.2085277840E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00098 0.00344 0.00939 ) - 2 Si ( 0.00098 -0.00344 -0.00939 ) - 3 Si ( -0.00132 -0.00749 -0.00239 ) - 4 Si ( 0.00132 0.00749 0.00239 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00474 -0.00208 -0.00160 ) - 7 Mg ( 0.00474 0.00208 0.00160 ) - 8 O ( -0.00159 0.00768 -0.00788 ) - 9 O ( 0.00159 -0.00768 0.00788 ) - 10 O ( 0.00209 -0.01036 0.00018 ) - 11 O ( -0.00209 0.01036 -0.00018 ) - 12 O ( -0.00637 -0.00954 -0.00741 ) - 13 O ( 0.00637 0.00954 0.00741 ) - 14 O ( -0.00555 0.00528 -0.00632 ) - 15 O ( 0.00555 -0.00528 0.00632 ) - 16 O ( 0.00809 -0.00753 0.00629 ) - 17 O ( -0.00809 0.00753 -0.00629 ) - 18 O ( -0.00675 -0.01189 -0.01104 ) - 19 O ( 0.00675 0.01189 0.01104 ) - 20 H ( -0.00097 0.00356 0.00309 ) - 21 H ( 0.00097 -0.00356 -0.00309 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.491523E-01 - |F|/nion = 0.234059E-02 - max|Fatom|= 0.175725E-01 ( 0.904eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00331 -0.00889 0.01457 ) - ( -0.01662 0.00580 -0.01810 ) - ( 0.02141 -0.01626 0.00269 ) - =================================================== - |S| = 0.40859E-01 - pressure = 0.173E-02 au - = 0.508E+00 Mbar - = 0.508E+02 GPa - = 0.502E+06 atm - - - dE/da = -0.00356 - dE/db = 0.00580 - dE/dc = -0.00059 - dE/dalpha = 0.18002 - dE/dbeta = -0.14426 - dE/dgamma = 0.12190 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308215E+01 - main loop : 0.105569E+02 - epilogue : 0.358791E-01 - total : 0.136750E+02 - cputime/step: 0.270691E+00 ( 39 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.747156E-01 0.191578E-02 - dot products : 0.129044E+01 0.330882E-01 - geodesic : 0.107064E+01 0.274524E-01 - ffm_dgemm : 0.208235E+00 0.533937E-02 - fmf_dgemm : 0.849655E+00 0.217860E-01 - m_diagonalize : 0.210326E-01 0.539297E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.137681E+00 0.353027E-02 - local pseudopotentials : 0.440311E-02 0.112900E-03 - non-local pseudopotentials : 0.173024E+01 0.443651E-01 - hartree potentials : 0.553060E-02 0.141810E-03 - ion-ion interaction : 0.153545E+01 0.393705E-01 - structure factors : 0.609498E-01 0.156282E-02 - phase factors : 0.581741E-04 0.149164E-05 - masking and packing : 0.219735E+00 0.563423E-02 - queue fft : 0.183758E+01 0.471174E-01 - queue fft (serial) : 0.996956E+00 0.255630E-01 - queue fft (message passing): 0.697937E+00 0.178958E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 54 -208.52778398 -4.8D-05 0.18002 0.06555 0.00002 0.00014 2954.0 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99961139628346 48.00000000000000 3.8860371654436676E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.346 0.783 9.619 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.009 0.573 -0.048 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.963 c= 9.745 - alpha= 85.390 beta= 97.865 gamma= 89.077 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64241857 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084999613E+03 -0.55940E-04 0.85306E-02 - 20 -0.2085000609E+03 -0.62807E-06 0.25990E-05 - 30 -0.2085000622E+03 -0.20412E-07 0.35799E-07 - 40 -0.2085000623E+03 -0.92486E-09 0.15545E-08 - 50 -0.2085000623E+03 -0.79662E-09 0.40248E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085000623E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2413342739E+02 ( 0.50278E+00/electron) - hartree energy : 0.4591572720E+02 ( 0.95658E+00/electron) - exc-corr energy : -0.5250399213E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2020990585E+03 ( -0.96238E+01/ion) - - kinetic (planewave) : 0.1474284307E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1439909590E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3250210500E+01 ( -0.67713E-01/electron) - V_Coul (planewave) : 0.9183145440E+02 ( 0.19132E+01/electron) - V_xc. (planewave) : -0.6788528817E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8363041153E+00 - - orbital energies: - 0.7050082E+00 ( 19.184eV) - 0.6118321E+00 ( 16.649eV) - 0.5771947E+00 ( 15.706eV) - 0.5614878E+00 ( 15.279eV) - 0.5563026E+00 ( 15.138eV) - 0.5477807E+00 ( 14.906eV) - 0.5430133E+00 ( 14.776eV) - 0.5414465E+00 ( 14.734eV) - 0.5277919E+00 ( 14.362eV) - 0.5148275E+00 ( 14.009eV) - 0.5048627E+00 ( 13.738eV) - 0.4943847E+00 ( 13.453eV) - 0.4726199E+00 ( 12.861eV) - 0.4641990E+00 ( 12.632eV) - 0.4635671E+00 ( 12.614eV) - 0.4317556E+00 ( 11.749eV) - 0.4253481E+00 ( 11.574eV) - 0.4199594E+00 ( 11.428eV) - 0.4003792E+00 ( 10.895eV) - 0.3899628E+00 ( 10.612eV) - 0.3608407E+00 ( 9.819eV) - 0.3533626E+00 ( 9.616eV) - 0.3404808E+00 ( 9.265eV) - 0.3278411E+00 ( 8.921eV) - 0.3207812E+00 ( 8.729eV) - 0.3186401E+00 ( 8.671eV) - 0.3150935E+00 ( 8.574eV) - 0.2965332E+00 ( 8.069eV) - 0.2720577E+00 ( 7.403eV) - 0.2343988E+00 ( 6.378eV) - 0.2118386E+00 ( 5.764eV) - 0.2031385E+00 ( 5.528eV) - 0.1835794E+00 ( 4.995eV) - 0.1828948E+00 ( 4.977eV) - 0.1672415E+00 ( 4.551eV) - 0.1530580E+00 ( 4.165eV) - -0.5955207E-01 ( -1.621eV) - -0.9265666E-01 ( -2.521eV) - -0.1140088E+00 ( -3.102eV) - -0.1289164E+00 ( -3.508eV) - -0.1373808E+00 ( -3.738eV) - -0.1432022E+00 ( -3.897eV) - -0.1754173E+00 ( -4.773eV) - -0.2282854E+00 ( -6.212eV) - -0.2528858E+00 ( -6.881eV) - -0.2832561E+00 ( -7.708eV) - -0.3141743E+00 ( -8.549eV) - -0.3990545E+00 ( -10.859eV) - - Total PSPW energy : -0.2085000623E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308163E+01 - main loop : 0.139399E+02 - epilogue : 0.356700E-01 - total : 0.170572E+02 - cputime/step: 0.149891E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113076E+00 0.121588E-02 - dot products : 0.254075E+01 0.273199E-01 - geodesic : 0.254763E+01 0.273939E-01 - ffm_dgemm : 0.498576E+00 0.536103E-02 - fmf_dgemm : 0.197802E+01 0.212690E-01 - m_diagonalize : 0.483451E-01 0.519840E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329165E+00 0.353940E-02 - local pseudopotentials : 0.599146E-03 0.644243E-05 - non-local pseudopotentials : 0.323359E+01 0.347698E-01 - hartree potentials : 0.129533E-01 0.139283E-03 - ion-ion interaction : 0.147757E+01 0.158878E-01 - structure factors : 0.109993E+00 0.118272E-02 - phase factors : 0.600815E-04 0.646037E-06 - masking and packing : 0.460994E+00 0.495693E-02 - queue fft : 0.434813E+01 0.467541E-01 - queue fft (serial) : 0.236273E+01 0.254057E-01 - queue fft (message passing): 0.165285E+01 0.177726E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:18 2011 <<< - Line search: - step= 1.00 grad=-4.3D-03 hess= 3.2D-02 energy= -208.500062 mode=bracket - new step= 0.07 predicted energy= -208.527929 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991340679257 48.00000000000000 8.6593207434759734E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.319 0.694 9.630 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.969 c= 9.745 - alpha= 85.915 beta= 97.717 gamma= 89.123 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64148902 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085239640E+03 -0.50679E-04 0.74734E-02 - 20 -0.2085240546E+03 -0.56814E-06 0.23421E-05 - 30 -0.2085240558E+03 -0.16845E-07 0.29977E-07 - 40 -0.2085240558E+03 -0.79781E-09 0.13551E-08 - 50 -0.2085240558E+03 -0.48750E-09 0.33325E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085240558E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2405419391E+02 ( 0.50113E+00/electron) - hartree energy : 0.4599264799E+02 ( 0.95818E+00/electron) - exc-corr energy : -0.5249979853E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019662814E+03 ( -0.96174E+01/ion) - - kinetic (planewave) : 0.1474522188E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1442223560E+03 ( -0.30046E+01/electron) - V_nl (planewave) : -0.3280486681E+01 ( -0.68343E-01/electron) - V_Coul (planewave) : 0.9198529599E+02 ( 0.19164E+01/electron) - V_xc. (planewave) : -0.6788047824E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8368678742E+00 - - orbital energies: - 0.7050983E+00 ( 19.187eV) - 0.6116812E+00 ( 16.645eV) - 0.5774846E+00 ( 15.714eV) - 0.5618843E+00 ( 15.290eV) - 0.5546822E+00 ( 15.094eV) - 0.5472459E+00 ( 14.891eV) - 0.5407080E+00 ( 14.714eV) - 0.5396097E+00 ( 14.684eV) - 0.5257354E+00 ( 14.306eV) - 0.5139359E+00 ( 13.985eV) - 0.5045472E+00 ( 13.730eV) - 0.4950165E+00 ( 13.470eV) - 0.4732650E+00 ( 12.878eV) - 0.4630856E+00 ( 12.601eV) - 0.4614550E+00 ( 12.557eV) - 0.4293656E+00 ( 11.684eV) - 0.4236652E+00 ( 11.529eV) - 0.4177364E+00 ( 11.367eV) - 0.4003185E+00 ( 10.893eV) - 0.3875950E+00 ( 10.547eV) - 0.3586322E+00 ( 9.759eV) - 0.3527931E+00 ( 9.600eV) - 0.3398750E+00 ( 9.249eV) - 0.3266511E+00 ( 8.889eV) - 0.3204594E+00 ( 8.720eV) - 0.3190115E+00 ( 8.681eV) - 0.3142317E+00 ( 8.551eV) - 0.2967987E+00 ( 8.076eV) - 0.2709451E+00 ( 7.373eV) - 0.2345471E+00 ( 6.382eV) - 0.2117276E+00 ( 5.761eV) - 0.2024612E+00 ( 5.509eV) - 0.1838816E+00 ( 5.004eV) - 0.1820944E+00 ( 4.955eV) - 0.1652291E+00 ( 4.496eV) - 0.1506816E+00 ( 4.100eV) - -0.6121802E-01 ( -1.666eV) - -0.9365263E-01 ( -2.548eV) - -0.1138613E+00 ( -3.098eV) - -0.1287924E+00 ( -3.505eV) - -0.1375903E+00 ( -3.744eV) - -0.1427554E+00 ( -3.885eV) - -0.1763340E+00 ( -4.798eV) - -0.2294005E+00 ( -6.242eV) - -0.2520128E+00 ( -6.858eV) - -0.2849628E+00 ( -7.754eV) - -0.3166682E+00 ( -8.617eV) - -0.3997906E+00 ( -10.879eV) - - Total PSPW energy : -0.2085240558E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308878E+01 - main loop : 0.141441E+02 - epilogue : 0.390511E-01 - total : 0.172719E+02 - cputime/step: 0.147334E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117105E+00 0.121984E-02 - dot products : 0.257956E+01 0.268704E-01 - geodesic : 0.255260E+01 0.265895E-01 - ffm_dgemm : 0.501054E+00 0.521931E-02 - fmf_dgemm : 0.197650E+01 0.205885E-01 - m_diagonalize : 0.481172E-01 0.501220E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339791E+00 0.353949E-02 - local pseudopotentials : 0.602961E-03 0.628084E-05 - non-local pseudopotentials : 0.322083E+01 0.335503E-01 - hartree potentials : 0.128112E-01 0.133450E-03 - ion-ion interaction : 0.147788E+01 0.153945E-01 - structure factors : 0.108498E+00 0.113019E-02 - phase factors : 0.610352E-04 0.635783E-06 - masking and packing : 0.496780E+00 0.517479E-02 - queue fft : 0.452918E+01 0.471789E-01 - queue fft (serial) : 0.245909E+01 0.256155E-01 - queue fft (message passing): 0.171558E+01 0.178706E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:36 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.943 beta= 97.709 gamma= 89.125 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144007 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085260350E+03 -0.22234E-06 0.23462E-04 - 20 -0.2085260354E+03 -0.34978E-08 0.17159E-07 - 30 -0.2085260354E+03 -0.75418E-09 0.10956E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085260354E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2405006154E+02 ( 0.50104E+00/electron) - hartree energy : 0.4599785738E+02 ( 0.95829E+00/electron) - exc-corr energy : -0.5249983687E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019589733E+03 ( -0.96171E+01/ion) - - kinetic (planewave) : 0.1474568377E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442376105E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284309760E+01 ( -0.68423E-01/electron) - V_Coul (planewave) : 0.9199571475E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788057064E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369010084E+00 - - orbital energies: - 0.7050897E+00 ( 19.187eV) - 0.6117013E+00 ( 16.645eV) - 0.5774830E+00 ( 15.714eV) - 0.5619110E+00 ( 15.290eV) - 0.5547022E+00 ( 15.094eV) - 0.5471531E+00 ( 14.889eV) - 0.5405805E+00 ( 14.710eV) - 0.5395891E+00 ( 14.683eV) - 0.5256771E+00 ( 14.305eV) - 0.5139018E+00 ( 13.984eV) - 0.5045315E+00 ( 13.729eV) - 0.4950756E+00 ( 13.472eV) - 0.4731912E+00 ( 12.876eV) - 0.4630052E+00 ( 12.599eV) - 0.4613118E+00 ( 12.553eV) - 0.4292395E+00 ( 11.680eV) - 0.4235234E+00 ( 11.525eV) - 0.4176044E+00 ( 11.364eV) - 0.4003284E+00 ( 10.894eV) - 0.3874678E+00 ( 10.544eV) - 0.3585559E+00 ( 9.757eV) - 0.3527490E+00 ( 9.599eV) - 0.3398687E+00 ( 9.248eV) - 0.3265852E+00 ( 8.887eV) - 0.3204549E+00 ( 8.720eV) - 0.3189368E+00 ( 8.679eV) - 0.3142439E+00 ( 8.551eV) - 0.2968160E+00 ( 8.077eV) - 0.2709055E+00 ( 7.372eV) - 0.2345284E+00 ( 6.382eV) - 0.2117133E+00 ( 5.761eV) - 0.2023825E+00 ( 5.507eV) - 0.1839043E+00 ( 5.004eV) - 0.1820533E+00 ( 4.954eV) - 0.1650816E+00 ( 4.492eV) - 0.1505583E+00 ( 4.097eV) - -0.6128978E-01 ( -1.668eV) - -0.9371455E-01 ( -2.550eV) - -0.1138343E+00 ( -3.098eV) - -0.1287581E+00 ( -3.504eV) - -0.1375954E+00 ( -3.744eV) - -0.1427281E+00 ( -3.884eV) - -0.1763737E+00 ( -4.799eV) - -0.2294540E+00 ( -6.244eV) - -0.2519482E+00 ( -6.856eV) - -0.2850633E+00 ( -7.757eV) - -0.3167857E+00 ( -8.620eV) - -0.3998294E+00 ( -10.880eV) - - Total PSPW energy : -0.2085260354E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307894E+01 - main loop : 0.868615E+01 - epilogue : 0.365238E-01 - total : 0.118016E+02 - cputime/step: 0.149761E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.701122E-01 0.120883E-02 - dot products : 0.160775E+01 0.277199E-01 - geodesic : 0.149991E+01 0.258605E-01 - ffm_dgemm : 0.297890E+00 0.513604E-02 - fmf_dgemm : 0.120554E+01 0.207852E-01 - m_diagonalize : 0.294831E-01 0.508329E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.204835E+00 0.353163E-02 - local pseudopotentials : 0.571966E-03 0.986149E-05 - non-local pseudopotentials : 0.213379E+01 0.367895E-01 - hartree potentials : 0.845122E-02 0.145711E-03 - ion-ion interaction : 0.886368E+00 0.152822E-01 - structure factors : 0.685108E-01 0.118122E-02 - phase factors : 0.638962E-04 0.110166E-05 - masking and packing : 0.281709E+00 0.485705E-02 - queue fft : 0.268590E+01 0.463086E-01 - queue fft (serial) : 0.147075E+01 0.253578E-01 - queue fft (message passing): 0.100201E+01 0.172760E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.102 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.317 0.686 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.962 beta= 97.704 gamma= 89.127 - omega= 710.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64140751 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085277109E+03 -0.95455E-07 0.10838E-04 - 20 -0.2085277111E+03 -0.13169E-08 0.36737E-08 - 30 -0.2085277111E+03 -0.80783E-09 0.43546E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085277111E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2404722489E+02 ( 0.50098E+00/electron) - hartree energy : 0.4600161328E+02 ( 0.95837E+00/electron) - exc-corr energy : -0.5249987382E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019540943E+03 ( -0.96169E+01/ion) - - kinetic (planewave) : 0.1474611471E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1442481939E+03 ( -0.30052E+01/electron) - V_nl (planewave) : -0.3288309544E+01 ( -0.68506E-01/electron) - V_Coul (planewave) : 0.9200322656E+02 ( 0.19167E+01/electron) - V_xc. (planewave) : -0.6788064536E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369250114E+00 - - orbital energies: - 0.7050994E+00 ( 19.187eV) - 0.6117039E+00 ( 16.645eV) - 0.5773781E+00 ( 15.711eV) - 0.5619476E+00 ( 15.291eV) - 0.5547009E+00 ( 15.094eV) - 0.5471426E+00 ( 14.889eV) - 0.5404257E+00 ( 14.706eV) - 0.5395007E+00 ( 14.681eV) - 0.5255784E+00 ( 14.302eV) - 0.5138843E+00 ( 13.984eV) - 0.5045339E+00 ( 13.729eV) - 0.4951030E+00 ( 13.473eV) - 0.4731702E+00 ( 12.876eV) - 0.4629331E+00 ( 12.597eV) - 0.4612585E+00 ( 12.552eV) - 0.4291414E+00 ( 11.678eV) - 0.4234501E+00 ( 11.523eV) - 0.4175335E+00 ( 11.362eV) - 0.4003534E+00 ( 10.894eV) - 0.3874044E+00 ( 10.542eV) - 0.3584717E+00 ( 9.755eV) - 0.3527451E+00 ( 9.599eV) - 0.3398494E+00 ( 9.248eV) - 0.3265345E+00 ( 8.886eV) - 0.3204543E+00 ( 8.720eV) - 0.3189468E+00 ( 8.679eV) - 0.3141915E+00 ( 8.550eV) - 0.2968368E+00 ( 8.077eV) - 0.2708439E+00 ( 7.370eV) - 0.2345403E+00 ( 6.382eV) - 0.2116822E+00 ( 5.760eV) - 0.2023580E+00 ( 5.506eV) - 0.1839182E+00 ( 5.005eV) - 0.1820350E+00 ( 4.953eV) - 0.1650305E+00 ( 4.491eV) - 0.1504782E+00 ( 4.095eV) - -0.6133391E-01 ( -1.669eV) - -0.9373518E-01 ( -2.551eV) - -0.1138135E+00 ( -3.097eV) - -0.1287475E+00 ( -3.503eV) - -0.1375887E+00 ( -3.744eV) - -0.1427025E+00 ( -3.883eV) - -0.1764000E+00 ( -4.800eV) - -0.2294855E+00 ( -6.245eV) - -0.2519091E+00 ( -6.855eV) - -0.2851175E+00 ( -7.759eV) - -0.3168650E+00 ( -8.622eV) - -0.3998485E+00 ( -10.881eV) - - Total PSPW energy : -0.2085277111E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307282E+01 - main loop : 0.747385E+01 - epilogue : 0.352681E-01 - total : 0.105819E+02 - cputime/step: 0.155705E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.607281E-01 0.126517E-02 - dot products : 0.132568E+01 0.276184E-01 - geodesic : 0.136038E+01 0.283412E-01 - ffm_dgemm : 0.262461E+00 0.546794E-02 - fmf_dgemm : 0.104819E+01 0.218373E-01 - m_diagonalize : 0.255239E-01 0.531748E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170038E+00 0.354247E-02 - local pseudopotentials : 0.609159E-03 0.126908E-04 - non-local pseudopotentials : 0.168964E+01 0.352009E-01 - hartree potentials : 0.650668E-02 0.135556E-03 - ion-ion interaction : 0.887009E+00 0.184794E-01 - structure factors : 0.607176E-01 0.126495E-02 - phase factors : 0.629425E-04 0.131130E-05 - masking and packing : 0.263311E+00 0.548565E-02 - queue fft : 0.228752E+01 0.476567E-01 - queue fft (serial) : 0.122440E+01 0.255084E-01 - queue fft (message passing): 0.888186E+00 0.185039E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995275784935 48.00000000000000 4.7242150650106396E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.943 beta= 97.709 gamma= 89.125 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144007 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085260371E+03 -0.67147E-07 0.95197E-05 - 20 -0.2085260372E+03 -0.68066E-09 0.24000E-08 - 30 -0.2085260372E+03 -0.44336E-09 0.25365E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085260372E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2405011813E+02 ( 0.50104E+00/electron) - hartree energy : 0.4599804149E+02 ( 0.95829E+00/electron) - exc-corr energy : -0.5249983097E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019588460E+03 ( -0.96171E+01/ion) - - kinetic (planewave) : 0.1474568037E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442379100E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284295448E+01 ( -0.68423E-01/electron) - V_Coul (planewave) : 0.9199608298E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788056314E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369005870E+00 - - orbital energies: - 0.7050862E+00 ( 19.187eV) - 0.6117003E+00 ( 16.645eV) - 0.5774837E+00 ( 15.714eV) - 0.5619117E+00 ( 15.291eV) - 0.5547047E+00 ( 15.094eV) - 0.5471519E+00 ( 14.889eV) - 0.5405821E+00 ( 14.710eV) - 0.5395914E+00 ( 14.683eV) - 0.5256810E+00 ( 14.305eV) - 0.5139018E+00 ( 13.984eV) - 0.5045348E+00 ( 13.729eV) - 0.4950741E+00 ( 13.472eV) - 0.4731931E+00 ( 12.876eV) - 0.4630079E+00 ( 12.599eV) - 0.4613098E+00 ( 12.553eV) - 0.4292361E+00 ( 11.680eV) - 0.4235251E+00 ( 11.525eV) - 0.4176053E+00 ( 11.364eV) - 0.4003312E+00 ( 10.894eV) - 0.3874687E+00 ( 10.544eV) - 0.3585548E+00 ( 9.757eV) - 0.3527480E+00 ( 9.599eV) - 0.3398692E+00 ( 9.248eV) - 0.3265858E+00 ( 8.887eV) - 0.3204556E+00 ( 8.720eV) - 0.3189362E+00 ( 8.679eV) - 0.3142452E+00 ( 8.551eV) - 0.2968177E+00 ( 8.077eV) - 0.2709052E+00 ( 7.372eV) - 0.2345308E+00 ( 6.382eV) - 0.2117129E+00 ( 5.761eV) - 0.2023815E+00 ( 5.507eV) - 0.1839045E+00 ( 5.004eV) - 0.1820535E+00 ( 4.954eV) - 0.1650811E+00 ( 4.492eV) - 0.1505592E+00 ( 4.097eV) - -0.6128211E-01 ( -1.668eV) - -0.9371500E-01 ( -2.550eV) - -0.1138308E+00 ( -3.098eV) - -0.1287572E+00 ( -3.504eV) - -0.1375946E+00 ( -3.744eV) - -0.1427280E+00 ( -3.884eV) - -0.1763778E+00 ( -4.800eV) - -0.2294554E+00 ( -6.244eV) - -0.2519455E+00 ( -6.856eV) - -0.2850660E+00 ( -7.757eV) - -0.3167820E+00 ( -8.620eV) - -0.3998286E+00 ( -10.880eV) - - Total PSPW energy : -0.2085260372E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308213E+01 - main loop : 0.765878E+01 - epilogue : 0.385370E-01 - total : 0.107795E+02 - cputime/step: 0.150172E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.634272E-01 0.124367E-02 - dot products : 0.135008E+01 0.264722E-01 - geodesic : 0.124300E+01 0.243726E-01 - ffm_dgemm : 0.256523E+00 0.502987E-02 - fmf_dgemm : 0.103724E+01 0.203380E-01 - m_diagonalize : 0.256724E-01 0.503381E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180530E+00 0.353980E-02 - local pseudopotentials : 0.661135E-03 0.129634E-04 - non-local pseudopotentials : 0.181247E+01 0.355386E-01 - hartree potentials : 0.698185E-02 0.136899E-03 - ion-ion interaction : 0.887181E+00 0.173957E-01 - structure factors : 0.633054E-01 0.124128E-02 - phase factors : 0.550747E-04 0.107990E-05 - masking and packing : 0.265582E+00 0.520750E-02 - queue fft : 0.241962E+01 0.474434E-01 - queue fft (serial) : 0.130598E+01 0.256074E-01 - queue fft (message passing): 0.924491E+00 0.181273E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:09 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.943 beta= 97.709 gamma= 89.125 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144007 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085260408E+03 -0.50730E-09 0.86141E-07 - 20 -0.2085260408E+03 -0.33901E-09 0.26887E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085260408E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2405020846E+02 ( 0.50105E+00/electron) - hartree energy : 0.4599838726E+02 ( 0.95830E+00/electron) - exc-corr energy : -0.5249981973E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019585913E+03 ( -0.96171E+01/ion) - - kinetic (planewave) : 0.1474567655E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442384619E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284320695E+01 ( -0.68423E-01/electron) - V_Coul (planewave) : 0.9199677451E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788054903E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8368999322E+00 - - orbital energies: - 0.7050810E+00 ( 19.186eV) - 0.6116988E+00 ( 16.645eV) - 0.5774855E+00 ( 15.714eV) - 0.5619133E+00 ( 15.291eV) - 0.5547097E+00 ( 15.095eV) - 0.5471495E+00 ( 14.889eV) - 0.5405844E+00 ( 14.710eV) - 0.5395960E+00 ( 14.683eV) - 0.5256875E+00 ( 14.305eV) - 0.5139026E+00 ( 13.984eV) - 0.5045405E+00 ( 13.729eV) - 0.4950712E+00 ( 13.472eV) - 0.4731972E+00 ( 12.876eV) - 0.4630133E+00 ( 12.599eV) - 0.4613054E+00 ( 12.553eV) - 0.4292287E+00 ( 11.680eV) - 0.4235292E+00 ( 11.525eV) - 0.4176066E+00 ( 11.364eV) - 0.4003364E+00 ( 10.894eV) - 0.3874695E+00 ( 10.544eV) - 0.3585523E+00 ( 9.757eV) - 0.3527458E+00 ( 9.599eV) - 0.3398698E+00 ( 9.248eV) - 0.3265868E+00 ( 8.887eV) - 0.3204564E+00 ( 8.720eV) - 0.3189351E+00 ( 8.679eV) - 0.3142473E+00 ( 8.551eV) - 0.2968202E+00 ( 8.077eV) - 0.2709049E+00 ( 7.372eV) - 0.2345358E+00 ( 6.382eV) - 0.2117119E+00 ( 5.761eV) - 0.2023792E+00 ( 5.507eV) - 0.1839048E+00 ( 5.004eV) - 0.1820539E+00 ( 4.954eV) - 0.1650789E+00 ( 4.492eV) - 0.1505593E+00 ( 4.097eV) - -0.6126906E-01 ( -1.667eV) - -0.9371635E-01 ( -2.550eV) - -0.1138230E+00 ( -3.097eV) - -0.1287559E+00 ( -3.504eV) - -0.1375923E+00 ( -3.744eV) - -0.1427283E+00 ( -3.884eV) - -0.1763859E+00 ( -4.800eV) - -0.2294583E+00 ( -6.244eV) - -0.2519401E+00 ( -6.856eV) - -0.2850713E+00 ( -7.757eV) - -0.3167763E+00 ( -8.620eV) - -0.3998277E+00 ( -10.880eV) - - Total PSPW energy : -0.2085260408E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223364E+00 - main loop : 0.427701E+01 - epilogue : 0.356181E-01 - total : 0.453599E+01 - cputime/step: 0.158408E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.346043E-01 0.128164E-02 - dot products : 0.742866E+00 0.275136E-01 - geodesic : 0.672737E+00 0.249162E-01 - ffm_dgemm : 0.134691E+00 0.498857E-02 - fmf_dgemm : 0.533649E+00 0.197648E-01 - m_diagonalize : 0.138569E-01 0.513218E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.955076E-01 0.353732E-02 - local pseudopotentials : 0.608921E-03 0.225526E-04 - non-local pseudopotentials : 0.100537E+01 0.372361E-01 - hartree potentials : 0.377131E-02 0.139678E-03 - ion-ion interaction : 0.590566E+00 0.218728E-01 - structure factors : 0.390937E-01 0.144792E-02 - phase factors : 0.588894E-04 0.218109E-05 - masking and packing : 0.142085E+00 0.526239E-02 - queue fft : 0.126749E+01 0.469442E-01 - queue fft (serial) : 0.687635E+00 0.254680E-01 - queue fft (message passing): 0.482014E+00 0.178524E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:13 2011 <<< -warning: line search wanted E= -208.527929 found E= -208.524056 Giving up search, set alpha= 0.01 - - -------- - Step 55 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00447353 5.47615872 3.02700303 - 2 Si 14.0000 4.39784113 6.28468687 6.60361455 - 3 Si 14.0000 1.98844101 10.00742790 3.34506285 - 4 Si 14.0000 3.41387365 1.75341769 6.28555472 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.30628441 9.13024776 8.76798147 - 7 Mg 12.0000 4.09603025 2.63059783 0.86263610 - 8 O 8.0000 0.11873080 8.30142912 1.67345808 - 9 O 8.0000 5.28358386 3.45941647 7.95715949 - 10 O 8.0000 3.47643651 7.26170821 3.49806172 - 11 O 8.0000 1.92587815 4.49913738 6.13255586 - 12 O 8.0000 0.65479535 5.80456959 9.56348293 - 13 O 8.0000 4.74751931 5.95627600 0.06713464 - 14 O 8.0000 1.28896292 2.07972244 2.34684515 - 15 O 8.0000 4.11335175 9.68112315 7.28377243 - 16 O 8.0000 4.61713363 11.29768084 3.58871483 - 17 O 8.0000 0.78518104 0.46316475 6.04190274 - 18 O 8.0000 0.17258083 7.69870704 5.67329792 - 19 O 8.0000 5.22973384 4.06213855 3.95731966 - 20 H 1.0000 5.63730364 9.16980933 4.87612379 - 21 H 1.0000 -0.23498897 2.59103626 4.75449378 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - a= 6.721 b= 10.970 c= 9.745 - alpha= 85.948 beta= 97.708 gamma= 89.126 - omega= 709.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.103 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.318 0.689 9.631 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.970 c= 9.745 - alpha= 85.948 beta= 97.708 gamma= 89.126 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085259995E+03 -0.36987E-08 0.69226E-06 - 20 -0.2085259996E+03 -0.96334E-09 0.80613E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085259996E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2404942288E+02 ( 0.50103E+00/electron) - hartree energy : 0.4599838353E+02 ( 0.95830E+00/electron) - exc-corr energy : -0.5249976098E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019577541E+03 ( -0.96170E+01/ion) - - kinetic (planewave) : 0.1474564893E+03 ( 0.30720E+01/electron) - V_local (planewave) : -0.1442391171E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3284240182E+01 ( -0.68422E-01/electron) - V_Coul (planewave) : 0.9199676706E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6788047616E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8369049542E+00 - - orbital energies: - 0.7050906E+00 ( 19.187eV) - 0.6116985E+00 ( 16.645eV) - 0.5774839E+00 ( 15.714eV) - 0.5619202E+00 ( 15.291eV) - 0.5547034E+00 ( 15.094eV) - 0.5471466E+00 ( 14.889eV) - 0.5405645E+00 ( 14.710eV) - 0.5395791E+00 ( 14.683eV) - 0.5256585E+00 ( 14.304eV) - 0.5138936E+00 ( 13.984eV) - 0.5045279E+00 ( 13.729eV) - 0.4950784E+00 ( 13.472eV) - 0.4731964E+00 ( 12.876eV) - 0.4629931E+00 ( 12.599eV) - 0.4612953E+00 ( 12.553eV) - 0.4292195E+00 ( 11.680eV) - 0.4235108E+00 ( 11.524eV) - 0.4175914E+00 ( 11.363eV) - 0.4003311E+00 ( 10.894eV) - 0.3874491E+00 ( 10.543eV) - 0.3585408E+00 ( 9.756eV) - 0.3527501E+00 ( 9.599eV) - 0.3398612E+00 ( 9.248eV) - 0.3265777E+00 ( 8.887eV) - 0.3204544E+00 ( 8.720eV) - 0.3189372E+00 ( 8.679eV) - 0.3142370E+00 ( 8.551eV) - 0.2968177E+00 ( 8.077eV) - 0.2708986E+00 ( 7.372eV) - 0.2345302E+00 ( 6.382eV) - 0.2117107E+00 ( 5.761eV) - 0.2023767E+00 ( 5.507eV) - 0.1839063E+00 ( 5.004eV) - 0.1820460E+00 ( 4.954eV) - 0.1650668E+00 ( 4.492eV) - 0.1505359E+00 ( 4.096eV) - -0.6130580E-01 ( -1.668eV) - -0.9372478E-01 ( -2.550eV) - -0.1138350E+00 ( -3.098eV) - -0.1287591E+00 ( -3.504eV) - -0.1375989E+00 ( -3.744eV) - -0.1427258E+00 ( -3.884eV) - -0.1763844E+00 ( -4.800eV) - -0.2294651E+00 ( -6.244eV) - -0.2519421E+00 ( -6.856eV) - -0.2850804E+00 ( -7.757eV) - -0.3168090E+00 ( -8.621eV) - -0.3998375E+00 ( -10.880eV) - - Total PSPW energy : -0.2085259996E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00101 0.00335 0.00939 ) - 2 Si ( 0.00101 -0.00335 -0.00939 ) - 3 Si ( -0.00130 -0.00733 -0.00243 ) - 4 Si ( 0.00130 0.00733 0.00243 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00473 -0.00208 -0.00161 ) - 7 Mg ( 0.00473 0.00208 0.00161 ) - 8 O ( -0.00165 0.01102 -0.00961 ) - 9 O ( 0.00165 -0.01102 0.00961 ) - 10 O ( 0.00201 -0.00786 -0.00103 ) - 11 O ( -0.00201 0.00786 0.00103 ) - 12 O ( -0.00640 -0.00693 -0.00877 ) - 13 O ( 0.00640 0.00693 0.00877 ) - 14 O ( -0.00559 0.00891 -0.00817 ) - 15 O ( 0.00559 -0.00891 0.00817 ) - 16 O ( 0.00803 -0.00739 0.00620 ) - 17 O ( -0.00803 0.00739 -0.00620 ) - 18 O ( -0.00663 -0.01544 -0.00915 ) - 19 O ( 0.00663 0.01544 0.00915 ) - 20 H ( -0.00097 0.00394 0.00289 ) - 21 H ( 0.00097 -0.00394 -0.00289 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.522771E-01 - |F|/nion = 0.248939E-02 - max|Fatom|= 0.191349E-01 ( 0.984eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00357 -0.00894 0.01453 ) - ( -0.01683 0.00671 -0.01874 ) - ( 0.02138 -0.01683 0.00283 ) - =================================================== - |S| = 0.41609E-01 - pressure = 0.199E-02 au - = 0.584E+00 Mbar - = 0.584E+02 GPa - = 0.577E+06 atm - - - dE/da = -0.00383 - dE/db = 0.00671 - dE/dc = -0.00050 - dE/dalpha = 0.18629 - dE/dbeta = -0.14410 - dE/dgamma = 0.12328 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307256E+01 - main loop : 0.935398E+01 - epilogue : 0.384700E-01 - total : 0.124650E+02 - cputime/step: 0.311799E+00 ( 30 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.661240E-01 0.220413E-02 - dot products : 0.103467E+01 0.344890E-01 - geodesic : 0.818980E+00 0.272993E-01 - ffm_dgemm : 0.160762E+00 0.535874E-02 - fmf_dgemm : 0.628164E+00 0.209388E-01 - m_diagonalize : 0.163774E-01 0.545915E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.106136E+00 0.353788E-02 - local pseudopotentials : 0.519395E-02 0.173132E-03 - non-local pseudopotentials : 0.136384E+01 0.454613E-01 - hartree potentials : 0.432849E-02 0.144283E-03 - ion-ion interaction : 0.153696E+01 0.512321E-01 - structure factors : 0.564041E-01 0.188014E-02 - phase factors : 0.567436E-04 0.189145E-05 - masking and packing : 0.177861E+00 0.592870E-02 - queue fft : 0.143302E+01 0.477673E-01 - queue fft (serial) : 0.775106E+00 0.258369E-01 - queue fft (message passing): 0.546976E+00 0.182325E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:26 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 55 -208.52599955 1.8D-03 0.18629 0.06949 0.00002 0.00008 3038.5 +@ 44 -208.52058860 2.3D-03 0.26106 0.06436 0.00003 0.00013 2435.9 ok ok Restricting overall step due to uphill motion. alpha= 0.50 @@ -64333,7 +48724,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:51 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -64418,20 +48809,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.721 0.103 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.322 0.690 9.630 > - reciprocal: b1=< 0.935 0.000 0.128 > - b2=< -0.009 0.573 -0.042 > + lattice: a1=< 6.715 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.313 0.623 9.636 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.721 b= 10.969 c= 9.745 - alpha= 85.939 beta= 97.730 gamma= 89.120 - omega= 709.9 + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.335 beta= 97.690 gamma= 89.138 + omega= 710.1 - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64151437 + madelung= 1.64063285 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -64446,85 +48837,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085273045E+03 -0.17655E-04 0.47944E-02 - 20 -0.2085273362E+03 -0.23706E-06 0.69241E-06 - 30 -0.2085273367E+03 -0.90427E-08 0.12236E-07 - 40 -0.2085273368E+03 -0.75140E-09 0.46385E-09 + 10 -0.2085218287E+03 -0.84920E-05 0.17808E-02 + 20 -0.2085218436E+03 -0.12979E-06 0.35355E-06 + 30 -0.2085218439E+03 -0.70691E-08 0.11899E-07 + 40 -0.2085218440E+03 -0.64439E-09 0.46649E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:49:08 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085273368E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2407237414E+02 ( 0.50151E+00/electron) - hartree energy : 0.4596803493E+02 ( 0.95767E+00/electron) - exc-corr energy : -0.5249465998E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020106374E+03 ( -0.96196E+01/ion) + total energy : -0.2085218440E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401174125E+02 ( 0.50024E+00/electron) + hartree energy : 0.4608210754E+02 ( 0.96004E+00/electron) + exc-corr energy : -0.5249925582E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018323546E+03 ( -0.96111E+01/ion) - kinetic (planewave) : 0.1474261622E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1441460557E+03 ( -0.30030E+01/electron) - V_nl (planewave) : -0.3270180810E+01 ( -0.68129E-01/electron) - V_Coul (planewave) : 0.9193606986E+02 ( 0.19153E+01/electron) - V_xc. (planewave) : -0.6787362136E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8367157240E+00 + kinetic (planewave) : 0.1474567874E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444389631E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3290165337E+01 ( -0.68545E-01/electron) + V_Coul (planewave) : 0.9216421508E+02 ( 0.19201E+01/electron) + V_xc. (planewave) : -0.6788013277E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371608274E+00 orbital energies: - 0.7049673E+00 ( 19.183eV) - 0.6111778E+00 ( 16.631eV) - 0.5769143E+00 ( 15.699eV) - 0.5608858E+00 ( 15.263eV) - 0.5540555E+00 ( 15.077eV) - 0.5464823E+00 ( 14.871eV) - 0.5407628E+00 ( 14.715eV) - 0.5401780E+00 ( 14.699eV) - 0.5264938E+00 ( 14.327eV) - 0.5134374E+00 ( 13.971eV) - 0.5046714E+00 ( 13.733eV) - 0.4948644E+00 ( 13.466eV) - 0.4724595E+00 ( 12.856eV) - 0.4636590E+00 ( 12.617eV) - 0.4628137E+00 ( 12.594eV) - 0.4302437E+00 ( 11.708eV) - 0.4240765E+00 ( 11.540eV) - 0.4178454E+00 ( 11.370eV) - 0.4002278E+00 ( 10.891eV) - 0.3885924E+00 ( 10.574eV) - 0.3597098E+00 ( 9.788eV) - 0.3531331E+00 ( 9.609eV) - 0.3402186E+00 ( 9.258eV) - 0.3260372E+00 ( 8.872eV) - 0.3210125E+00 ( 8.735eV) - 0.3188108E+00 ( 8.675eV) - 0.3144097E+00 ( 8.556eV) - 0.2969372E+00 ( 8.080eV) - 0.2712958E+00 ( 7.382eV) - 0.2338070E+00 ( 6.362eV) - 0.2116929E+00 ( 5.761eV) - 0.2026521E+00 ( 5.514eV) - 0.1833254E+00 ( 4.989eV) - 0.1819442E+00 ( 4.951eV) - 0.1666402E+00 ( 4.535eV) - 0.1525543E+00 ( 4.151eV) - -0.5994938E-01 ( -1.631eV) - -0.9385276E-01 ( -2.554eV) - -0.1145757E+00 ( -3.118eV) - -0.1292594E+00 ( -3.517eV) - -0.1375613E+00 ( -3.743eV) - -0.1426816E+00 ( -3.883eV) - -0.1754357E+00 ( -4.774eV) - -0.2288720E+00 ( -6.228eV) - -0.2529349E+00 ( -6.883eV) - -0.2833556E+00 ( -7.711eV) - -0.3151256E+00 ( -8.575eV) - -0.3991986E+00 ( -10.863eV) + 0.7065210E+00 ( 19.226eV) + 0.6111705E+00 ( 16.631eV) + 0.5771483E+00 ( 15.705eV) + 0.5623310E+00 ( 15.302eV) + 0.5563465E+00 ( 15.139eV) + 0.5492177E+00 ( 14.945eV) + 0.5396669E+00 ( 14.685eV) + 0.5387094E+00 ( 14.659eV) + 0.5241804E+00 ( 14.264eV) + 0.5127332E+00 ( 13.952eV) + 0.5045092E+00 ( 13.729eV) + 0.4978246E+00 ( 13.547eV) + 0.4738286E+00 ( 12.894eV) + 0.4613755E+00 ( 12.555eV) + 0.4604494E+00 ( 12.530eV) + 0.4262479E+00 ( 11.599eV) + 0.4232546E+00 ( 11.517eV) + 0.4169105E+00 ( 11.345eV) + 0.4029305E+00 ( 10.964eV) + 0.3842267E+00 ( 10.455eV) + 0.3579566E+00 ( 9.741eV) + 0.3535984E+00 ( 9.622eV) + 0.3398201E+00 ( 9.247eV) + 0.3265288E+00 ( 8.885eV) + 0.3197416E+00 ( 8.701eV) + 0.3194627E+00 ( 8.693eV) + 0.3128772E+00 ( 8.514eV) + 0.2984611E+00 ( 8.122eV) + 0.2714834E+00 ( 7.387eV) + 0.2335760E+00 ( 6.356eV) + 0.2104918E+00 ( 5.728eV) + 0.2007999E+00 ( 5.464eV) + 0.1851320E+00 ( 5.038eV) + 0.1798944E+00 ( 4.895eV) + 0.1619914E+00 ( 4.408eV) + 0.1487772E+00 ( 4.048eV) + -0.6411356E-01 ( -1.745eV) + -0.9431479E-01 ( -2.566eV) + -0.1149161E+00 ( -3.127eV) + -0.1253474E+00 ( -3.411eV) + -0.1386340E+00 ( -3.772eV) + -0.1424800E+00 ( -3.877eV) + -0.1766162E+00 ( -4.806eV) + -0.2295702E+00 ( -6.247eV) + -0.2519783E+00 ( -6.857eV) + -0.2878882E+00 ( -7.834eV) + -0.3171538E+00 ( -8.630eV) + -0.4012918E+00 ( -10.920eV) - Total PSPW energy : -0.2085273368E+03 + Total PSPW energy : -0.2085218440E+03 === Spin Contamination === @@ -64560,43 +48951,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308133E+01 - main loop : 0.127335E+02 - epilogue : 0.362401E-01 - total : 0.158511E+02 - cputime/step: 0.149806E+00 ( 85 evalulations, 37 linesearches) + prologue : 0.305447E+01 + main loop : 0.139899E+02 + epilogue : 0.375381E-01 + total : 0.170819E+02 + cputime/step: 0.157190E+00 ( 89 evalulations, 38 linesearches) Time spent doing total step - FFTs : 0.101818E+00 0.119786E-02 - dot products : 0.242800E+01 0.285647E-01 - geodesic : 0.244322E+01 0.287437E-01 - ffm_dgemm : 0.447979E+00 0.527034E-02 - fmf_dgemm : 0.180056E+01 0.211831E-01 - m_diagonalize : 0.435877E-01 0.512796E-03 + FFTs : 0.110566E+00 0.124231E-02 + dot products : 0.282234E+01 0.317117E-01 + geodesic : 0.265455E+01 0.298264E-01 + ffm_dgemm : 0.451807E+00 0.507648E-02 + fmf_dgemm : 0.195467E+01 0.219625E-01 + m_diagonalize : 0.445476E-01 0.500534E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300526E+00 0.353560E-02 - local pseudopotentials : 0.559092E-03 0.657755E-05 - non-local pseudopotentials : 0.301265E+01 0.354429E-01 - hartree potentials : 0.121624E-01 0.143088E-03 - ion-ion interaction : 0.118152E+01 0.139002E-01 - structure factors : 0.930507E-01 0.109471E-02 - phase factors : 0.567436E-04 0.667572E-06 - masking and packing : 0.407526E+00 0.479442E-02 - queue fft : 0.396017E+01 0.465902E-01 - queue fft (serial) : 0.216117E+01 0.254255E-01 - queue fft (message passing): 0.148424E+01 0.174617E-01 + exchange correlation : 0.313998E+00 0.352806E-02 + local pseudopotentials : 0.577927E-03 0.649356E-05 + non-local pseudopotentials : 0.361452E+01 0.406126E-01 + hartree potentials : 0.138562E-01 0.155687E-03 + ion-ion interaction : 0.118272E+01 0.132890E-01 + structure factors : 0.101226E+00 0.113737E-02 + phase factors : 0.650883E-04 0.731329E-06 + masking and packing : 0.390928E+00 0.439244E-02 + queue fft : 0.411268E+01 0.462099E-01 + queue fft (serial) : 0.222269E+01 0.249740E-01 + queue fft (message passing): 0.153596E+01 0.172579E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:41:42 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:49:08 2011 <<< Line search: - step= 0.50 grad=-3.6D-03 hess= 1.8D-03 energy= -208.527337 mode=downhill - new step= 0.98 predicted energy= -208.527760 + step= 0.50 grad=-2.9D-03 hess= 7.9D-04 energy= -208.521844 mode=downhill + new step= 1.83 predicted energy= -208.523253 **************************************************** * * * NWPW PSPW Calculation * @@ -64612,690 +49003,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.325 0.692 9.629 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.930 beta= 97.752 gamma= 89.114 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64159378 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085276969E+03 -0.16251E-04 0.44342E-02 - 20 -0.2085277260E+03 -0.21933E-06 0.65230E-06 - 30 -0.2085277265E+03 -0.87061E-08 0.11790E-07 - 40 -0.2085277265E+03 -0.70095E-09 0.44687E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085277265E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409356293E+02 ( 0.50195E+00/electron) - hartree energy : 0.4594500624E+02 ( 0.95719E+00/electron) - exc-corr energy : -0.5249026453E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020537171E+03 ( -0.96216E+01/ion) - - kinetic (planewave) : 0.1474001279E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440720200E+03 ( -0.30015E+01/electron) - V_nl (planewave) : -0.3256859045E+01 ( -0.67851E-01/electron) - V_Coul (planewave) : 0.9189001248E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6786769843E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365431342E+00 - - orbital energies: - 0.7048226E+00 ( 19.179eV) - 0.6107509E+00 ( 16.620eV) - 0.5764068E+00 ( 15.685eV) - 0.5599642E+00 ( 15.238eV) - 0.5534987E+00 ( 15.062eV) - 0.5459027E+00 ( 14.855eV) - 0.5409345E+00 ( 14.720eV) - 0.5407129E+00 ( 14.714eV) - 0.5273401E+00 ( 14.350eV) - 0.5130052E+00 ( 13.960eV) - 0.5047765E+00 ( 13.736eV) - 0.4946031E+00 ( 13.459eV) - 0.4724395E+00 ( 12.856eV) - 0.4642397E+00 ( 12.633eV) - 0.4638213E+00 ( 12.621eV) - 0.4310040E+00 ( 11.728eV) - 0.4247511E+00 ( 11.558eV) - 0.4180714E+00 ( 11.376eV) - 0.4001330E+00 ( 10.888eV) - 0.3896038E+00 ( 10.602eV) - 0.3607990E+00 ( 9.818eV) - 0.3535358E+00 ( 9.620eV) - 0.3405446E+00 ( 9.267eV) - 0.3256626E+00 ( 8.862eV) - 0.3215416E+00 ( 8.750eV) - 0.3184848E+00 ( 8.666eV) - 0.3145374E+00 ( 8.559eV) - 0.2970090E+00 ( 8.082eV) - 0.2716620E+00 ( 7.392eV) - 0.2331171E+00 ( 6.343eV) - 0.2116710E+00 ( 5.760eV) - 0.2029181E+00 ( 5.522eV) - 0.1827489E+00 ( 4.973eV) - 0.1818805E+00 ( 4.949eV) - 0.1681038E+00 ( 4.574eV) - 0.1544671E+00 ( 4.203eV) - -0.5864980E-01 ( -1.596eV) - -0.9397690E-01 ( -2.557eV) - -0.1152538E+00 ( -3.136eV) - -0.1297377E+00 ( -3.530eV) - -0.1375153E+00 ( -3.742eV) - -0.1427936E+00 ( -3.886eV) - -0.1745486E+00 ( -4.750eV) - -0.2283030E+00 ( -6.212eV) - -0.2539299E+00 ( -6.910eV) - -0.2817394E+00 ( -7.667eV) - -0.3135865E+00 ( -8.533eV) - -0.3986495E+00 ( -10.848eV) - - Total PSPW energy : -0.2085277265E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307970E+01 - main loop : 0.127487E+02 - epilogue : 0.361481E-01 - total : 0.158645E+02 - cputime/step: 0.149984E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.102664E+00 0.120782E-02 - dot products : 0.242409E+01 0.285187E-01 - geodesic : 0.243427E+01 0.286385E-01 - ffm_dgemm : 0.446775E+00 0.525618E-02 - fmf_dgemm : 0.180524E+01 0.212381E-01 - m_diagonalize : 0.436354E-01 0.513357E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300598E+00 0.353644E-02 - local pseudopotentials : 0.562191E-03 0.661401E-05 - non-local pseudopotentials : 0.303725E+01 0.357323E-01 - hartree potentials : 0.120821E-01 0.142142E-03 - ion-ion interaction : 0.118131E+01 0.138978E-01 - structure factors : 0.929024E-01 0.109297E-02 - phase factors : 0.543594E-04 0.639523E-06 - masking and packing : 0.417248E+00 0.490880E-02 - queue fft : 0.397702E+01 0.467884E-01 - queue fft (serial) : 0.216436E+01 0.254631E-01 - queue fft (message passing): 0.149896E+01 0.176349E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:58 2011 <<< - - -------- - Step 56 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01004654 5.47718545 3.04971414 - 2 Si 14.0000 4.38582967 6.28753228 6.57963195 - 3 Si 14.0000 1.99275703 9.99865724 3.33398509 - 4 Si 14.0000 3.40311918 1.76606050 6.29536101 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.29235170 9.12868217 8.76382508 - 7 Mg 12.0000 4.10352451 2.63603556 0.86552102 - 8 O 8.0000 0.11715265 8.30794944 1.66404706 - 9 O 8.0000 5.27872356 3.45676829 7.96529903 - 10 O 8.0000 3.50186759 7.23927803 3.48624729 - 11 O 8.0000 1.89400862 4.52543970 6.14309881 - 12 O 8.0000 0.64293096 5.80261901 9.56660037 - 13 O 8.0000 4.75294525 5.96209872 0.06274573 - 14 O 8.0000 1.27790453 2.07715288 2.33658544 - 15 O 8.0000 4.11797168 9.68756485 7.29276065 - 16 O 8.0000 4.62620667 11.29317386 3.59163051 - 17 O 8.0000 0.76966954 0.47154387 6.03771558 - 18 O 8.0000 0.14378827 7.69331103 5.66224291 - 19 O 8.0000 5.25208794 4.07140671 3.96710319 - 20 H 1.0000 5.60998368 9.23273098 4.87005580 - 21 H 1.0000 -0.21410747 2.53198675 4.75929030 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.325 0.692 9.629 > - a= 6.722 b= 10.969 c= 9.745 - alpha= 85.930 beta= 97.752 gamma= 89.114 - omega= 709.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.325 0.692 9.629 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.930 beta= 97.752 gamma= 89.114 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64159378 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085277265E+03 -0.28086E-09 0.31994E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085277265E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409356290E+02 ( 0.50195E+00/electron) - hartree energy : 0.4594500622E+02 ( 0.95719E+00/electron) - exc-corr energy : -0.5249026453E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020537171E+03 ( -0.96216E+01/ion) - - kinetic (planewave) : 0.1474001289E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440720199E+03 ( -0.30015E+01/electron) - V_nl (planewave) : -0.3256860170E+01 ( -0.67851E-01/electron) - V_Coul (planewave) : 0.9189001244E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6786769844E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365431355E+00 - - orbital energies: - 0.7048226E+00 ( 19.179eV) - 0.6107509E+00 ( 16.620eV) - 0.5764068E+00 ( 15.685eV) - 0.5599642E+00 ( 15.238eV) - 0.5534987E+00 ( 15.062eV) - 0.5459027E+00 ( 14.855eV) - 0.5409345E+00 ( 14.720eV) - 0.5407129E+00 ( 14.714eV) - 0.5273401E+00 ( 14.350eV) - 0.5130052E+00 ( 13.960eV) - 0.5047765E+00 ( 13.736eV) - 0.4946031E+00 ( 13.459eV) - 0.4724395E+00 ( 12.856eV) - 0.4642397E+00 ( 12.633eV) - 0.4638213E+00 ( 12.621eV) - 0.4310040E+00 ( 11.728eV) - 0.4247511E+00 ( 11.558eV) - 0.4180714E+00 ( 11.376eV) - 0.4001330E+00 ( 10.888eV) - 0.3896038E+00 ( 10.602eV) - 0.3607990E+00 ( 9.818eV) - 0.3535358E+00 ( 9.620eV) - 0.3405446E+00 ( 9.267eV) - 0.3256626E+00 ( 8.862eV) - 0.3215416E+00 ( 8.750eV) - 0.3184848E+00 ( 8.666eV) - 0.3145373E+00 ( 8.559eV) - 0.2970090E+00 ( 8.082eV) - 0.2716620E+00 ( 7.392eV) - 0.2331171E+00 ( 6.343eV) - 0.2116710E+00 ( 5.760eV) - 0.2029181E+00 ( 5.522eV) - 0.1827489E+00 ( 4.973eV) - 0.1818805E+00 ( 4.949eV) - 0.1681038E+00 ( 4.574eV) - 0.1544671E+00 ( 4.203eV) - -0.5864979E-01 ( -1.596eV) - -0.9397691E-01 ( -2.557eV) - -0.1152538E+00 ( -3.136eV) - -0.1297377E+00 ( -3.530eV) - -0.1375153E+00 ( -3.742eV) - -0.1427936E+00 ( -3.886eV) - -0.1745486E+00 ( -4.750eV) - -0.2283030E+00 ( -6.212eV) - -0.2539299E+00 ( -6.910eV) - -0.2817394E+00 ( -7.667eV) - -0.3135865E+00 ( -8.533eV) - -0.3986495E+00 ( -10.848eV) - - Total PSPW energy : -0.2085277265E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00038 0.00707 0.00112 ) - 2 Si ( -0.00038 -0.00707 -0.00112 ) - 3 Si ( 0.00295 -0.00892 0.00025 ) - 4 Si ( -0.00295 0.00892 -0.00025 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00258 -0.00368 -0.00545 ) - 7 Mg ( 0.00258 0.00368 0.00545 ) - 8 O ( -0.00039 0.00243 -0.00343 ) - 9 O ( 0.00039 -0.00243 0.00343 ) - 10 O ( -0.00297 0.01189 -0.00354 ) - 11 O ( 0.00297 -0.01189 0.00354 ) - 12 O ( -0.00484 -0.00194 -0.00887 ) - 13 O ( 0.00484 0.00194 0.00887 ) - 14 O ( 0.00116 0.00967 0.00063 ) - 15 O ( -0.00116 -0.00967 -0.00063 ) - 16 O ( -0.00064 -0.00602 0.00662 ) - 17 O ( 0.00064 0.00602 -0.00662 ) - 18 O ( 0.00411 0.00457 -0.00634 ) - 19 O ( -0.00411 -0.00457 0.00634 ) - 20 H ( 0.00028 0.00036 0.00194 ) - 21 H ( -0.00028 -0.00036 -0.00194 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.383025E-01 - |F|/nion = 0.182393E-02 - max|Fatom|= 0.127533E-01 ( 0.656eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00322 -0.01015 0.01117 ) - ( -0.01923 0.00939 -0.01911 ) - ( 0.01664 -0.01713 0.00320 ) - =================================================== - |S| = 0.40519E-01 - pressure = 0.312E-02 au - = 0.919E+00 Mbar - = 0.919E+02 GPa - = 0.907E+06 atm - - - dE/da = -0.00352 - dE/db = 0.00939 - dE/dc = 0.00029 - dE/dalpha = 0.18971 - dE/dbeta = -0.11214 - dE/dgamma = 0.13718 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222005E+00 - main loop : 0.555969E+01 - epilogue : 0.384331E-01 - total : 0.582013E+01 - cputime/step: 0.138992E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344505E-01 0.861263E-02 - dot products : 0.318047E+00 0.795118E-01 - geodesic : 0.449939E-01 0.112485E-01 - ffm_dgemm : 0.142572E-01 0.356430E-02 - fmf_dgemm : 0.427554E-01 0.106888E-01 - m_diagonalize : 0.251913E-02 0.629783E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141544E-01 0.353861E-02 - local pseudopotentials : 0.492120E-02 0.123030E-02 - non-local pseudopotentials : 0.524370E+00 0.131092E+00 - hartree potentials : 0.562191E-03 0.140548E-03 - ion-ion interaction : 0.124040E+01 0.310100E+00 - structure factors : 0.313165E-01 0.782913E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.506911E-01 0.126728E-01 - queue fft : 0.195595E+00 0.488988E-01 - queue fft (serial) : 0.103696E+00 0.259240E-01 - queue fft (message passing): 0.769119E-01 0.192280E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:03 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 56 -208.52772651 -1.7D-03 0.18971 0.05627 0.00175 0.00559 3076.0 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:49:08 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -65325,7 +49033,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996140267569 48.00000000000000 3.8597324312661385E-005 + 47.99991703663097 48.00000000000000 8.2963369031574530E-005 number of processors used: 1 processor grid : 1 x 1 @@ -65383,849 +49091,19 @@ Time spent doing total step supercell: cell_name: cell_default lattice: a1=< 6.723 0.107 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.335 0.697 9.628 > + a2=< 0.000 10.965 0.000 > + a3=< -1.336 0.654 9.631 > reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.967 c= 9.745 - alpha= 85.898 beta= 97.810 gamma= 89.090 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64187881 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085268220E+03 -0.57410E-05 0.11351E-02 - 20 -0.2085268328E+03 -0.11371E-06 0.45925E-06 - 30 -0.2085268331E+03 -0.39817E-08 0.11095E-07 - 40 -0.2085268331E+03 -0.82535E-09 0.15787E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085268331E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410059842E+02 ( 0.50210E+00/electron) - hartree energy : 0.4597205836E+02 ( 0.95775E+00/electron) - exc-corr energy : -0.5249000209E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020328572E+03 ( -0.96206E+01/ion) - - kinetic (planewave) : 0.1473965504E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441152775E+03 ( -0.30024E+01/electron) - V_nl (planewave) : -0.3257305009E+01 ( -0.67861E-01/electron) - V_Coul (planewave) : 0.9194411673E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6786748613E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364914351E+00 - - orbital energies: - 0.7048927E+00 ( 19.181eV) - 0.6102189E+00 ( 16.605eV) - 0.5767452E+00 ( 15.694eV) - 0.5601793E+00 ( 15.243eV) - 0.5538304E+00 ( 15.071eV) - 0.5461759E+00 ( 14.862eV) - 0.5412707E+00 ( 14.729eV) - 0.5408695E+00 ( 14.718eV) - 0.5276708E+00 ( 14.359eV) - 0.5135194E+00 ( 13.974eV) - 0.5047348E+00 ( 13.735eV) - 0.4942511E+00 ( 13.449eV) - 0.4727697E+00 ( 12.865eV) - 0.4642476E+00 ( 12.633eV) - 0.4637859E+00 ( 12.620eV) - 0.4312923E+00 ( 11.736eV) - 0.4245681E+00 ( 11.553eV) - 0.4180834E+00 ( 11.377eV) - 0.4006743E+00 ( 10.903eV) - 0.3898822E+00 ( 10.609eV) - 0.3606500E+00 ( 9.814eV) - 0.3533355E+00 ( 9.615eV) - 0.3404325E+00 ( 9.264eV) - 0.3258461E+00 ( 8.867eV) - 0.3213094E+00 ( 8.743eV) - 0.3182969E+00 ( 8.661eV) - 0.3145804E+00 ( 8.560eV) - 0.2973956E+00 ( 8.093eV) - 0.2716922E+00 ( 7.393eV) - 0.2330473E+00 ( 6.342eV) - 0.2114957E+00 ( 5.755eV) - 0.2028863E+00 ( 5.521eV) - 0.1825192E+00 ( 4.967eV) - 0.1818287E+00 ( 4.948eV) - 0.1681103E+00 ( 4.575eV) - 0.1549587E+00 ( 4.217eV) - -0.5838063E-01 ( -1.589eV) - -0.9386934E-01 ( -2.554eV) - -0.1154317E+00 ( -3.141eV) - -0.1299605E+00 ( -3.536eV) - -0.1373734E+00 ( -3.738eV) - -0.1426203E+00 ( -3.881eV) - -0.1748494E+00 ( -4.758eV) - -0.2280511E+00 ( -6.206eV) - -0.2533923E+00 ( -6.895eV) - -0.2825807E+00 ( -7.689eV) - -0.3126833E+00 ( -8.509eV) - -0.3985553E+00 ( -10.845eV) - - Total PSPW energy : -0.2085268331E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309148E+01 - main loop : 0.117503E+02 - epilogue : 0.354269E-01 - total : 0.148772E+02 - cputime/step: 0.146879E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.963862E-01 0.120483E-02 - dot products : 0.216896E+01 0.271120E-01 - geodesic : 0.206083E+01 0.257603E-01 - ffm_dgemm : 0.420596E+00 0.525745E-02 - fmf_dgemm : 0.164991E+01 0.206238E-01 - m_diagonalize : 0.409658E-01 0.512072E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.284946E+00 0.356182E-02 - local pseudopotentials : 0.634193E-03 0.792742E-05 - non-local pseudopotentials : 0.278152E+01 0.347690E-01 - hartree potentials : 0.110686E-01 0.138357E-03 - ion-ion interaction : 0.118164E+01 0.147704E-01 - structure factors : 0.907905E-01 0.113488E-02 - phase factors : 0.531673E-04 0.664592E-06 - masking and packing : 0.395635E+00 0.494543E-02 - queue fft : 0.370489E+01 0.463112E-01 - queue fft (serial) : 0.203213E+01 0.254016E-01 - queue fft (message passing): 0.137962E+01 0.172452E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:18 2011 <<< - Line search: - step= 0.90 grad=-9.7D-04 hess= 2.2D-03 energy= -208.526833 mode=bracket - new step= 0.22 predicted energy= -208.527834 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.328 0.693 9.629 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.922 beta= 97.766 gamma= 89.108 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64166419 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085263164E+03 -0.32466E-05 0.64330E-03 - 20 -0.2085263226E+03 -0.64764E-07 0.26401E-06 - 30 -0.2085263228E+03 -0.22308E-08 0.61794E-08 - 40 -0.2085263228E+03 -0.83753E-09 0.52396E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085263228E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409527560E+02 ( 0.50198E+00/electron) - hartree energy : 0.4595029469E+02 ( 0.95730E+00/electron) - exc-corr energy : -0.5248992116E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020486571E+03 ( -0.96214E+01/ion) - - kinetic (planewave) : 0.1473949051E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440789309E+03 ( -0.30016E+01/electron) - V_nl (planewave) : -0.3254013353E+01 ( -0.67792E-01/electron) - V_Coul (planewave) : 0.9190058938E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6786727463E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365257226E+00 - - orbital energies: - 0.7048369E+00 ( 19.180eV) - 0.6106277E+00 ( 16.616eV) - 0.5764758E+00 ( 15.687eV) - 0.5600112E+00 ( 15.239eV) - 0.5535657E+00 ( 15.063eV) - 0.5459679E+00 ( 14.857eV) - 0.5410864E+00 ( 14.724eV) - 0.5407306E+00 ( 14.714eV) - 0.5274089E+00 ( 14.352eV) - 0.5131535E+00 ( 13.964eV) - 0.5047487E+00 ( 13.735eV) - 0.4945004E+00 ( 13.456eV) - 0.4725063E+00 ( 12.858eV) - 0.4642366E+00 ( 12.633eV) - 0.4638097E+00 ( 12.621eV) - 0.4310646E+00 ( 11.730eV) - 0.4247085E+00 ( 11.557eV) - 0.4181400E+00 ( 11.378eV) - 0.4002968E+00 ( 10.893eV) - 0.3896909E+00 ( 10.604eV) - 0.3607822E+00 ( 9.817eV) - 0.3535061E+00 ( 9.619eV) - 0.3405048E+00 ( 9.266eV) - 0.3257178E+00 ( 8.863eV) - 0.3214777E+00 ( 8.748eV) - 0.3184319E+00 ( 8.665eV) - 0.3145417E+00 ( 8.559eV) - 0.2970970E+00 ( 8.084eV) - 0.2716673E+00 ( 7.393eV) - 0.2331161E+00 ( 6.343eV) - 0.2116232E+00 ( 5.759eV) - 0.2029092E+00 ( 5.521eV) - 0.1827080E+00 ( 4.972eV) - 0.1818588E+00 ( 4.949eV) - 0.1681613E+00 ( 4.576eV) - 0.1545732E+00 ( 4.206eV) - -0.5861061E-01 ( -1.595eV) - -0.9396339E-01 ( -2.557eV) - -0.1153092E+00 ( -3.138eV) - -0.1298047E+00 ( -3.532eV) - -0.1374917E+00 ( -3.741eV) - -0.1427612E+00 ( -3.885eV) - -0.1746353E+00 ( -4.752eV) - -0.2282495E+00 ( -6.211eV) - -0.2538079E+00 ( -6.907eV) - -0.2819531E+00 ( -7.672eV) - -0.3133838E+00 ( -8.528eV) - -0.3986351E+00 ( -10.847eV) - - Total PSPW energy : -0.2085263228E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307261E+01 - main loop : 0.112431E+02 - epilogue : 0.386600E-01 - total : 0.143544E+02 - cputime/step: 0.149908E+00 ( 75 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.916133E-01 0.122151E-02 - dot products : 0.208895E+01 0.278527E-01 - geodesic : 0.210802E+01 0.281070E-01 - ffm_dgemm : 0.402865E+00 0.537154E-02 - fmf_dgemm : 0.156813E+01 0.209084E-01 - m_diagonalize : 0.391793E-01 0.522391E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265478E+00 0.353971E-02 - local pseudopotentials : 0.614882E-03 0.819842E-05 - non-local pseudopotentials : 0.255574E+01 0.340765E-01 - hartree potentials : 0.101590E-01 0.135454E-03 - ion-ion interaction : 0.118201E+01 0.157601E-01 - structure factors : 0.869040E-01 0.115872E-02 - phase factors : 0.538826E-04 0.718435E-06 - masking and packing : 0.383680E+00 0.511574E-02 - queue fft : 0.350737E+01 0.467649E-01 - queue fft (serial) : 0.191191E+01 0.254922E-01 - queue fft (message passing): 0.132062E+01 0.176083E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:33 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.326 0.692 9.629 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.928 beta= 97.756 gamma= 89.112 - omega= 709.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64161138 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085261641E+03 -0.19663E-06 0.38947E-04 - 20 -0.2085261645E+03 -0.42184E-08 0.15707E-07 - 30 -0.2085261645E+03 -0.75626E-09 0.27047E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085261645E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409397979E+02 ( 0.50196E+00/electron) - hartree energy : 0.4594500809E+02 ( 0.95719E+00/electron) - exc-corr energy : -0.5248990213E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020524579E+03 ( -0.96215E+01/ion) - - kinetic (planewave) : 0.1473945183E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440701484E+03 ( -0.30015E+01/electron) - V_nl (planewave) : -0.3253182434E+01 ( -0.67775E-01/electron) - V_Coul (planewave) : 0.9189001619E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6786722384E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365340850E+00 - - orbital energies: - 0.7048219E+00 ( 19.179eV) - 0.6107285E+00 ( 16.619eV) - 0.5764115E+00 ( 15.685eV) - 0.5599696E+00 ( 15.238eV) - 0.5535016E+00 ( 15.062eV) - 0.5459178E+00 ( 14.855eV) - 0.5410421E+00 ( 14.723eV) - 0.5406978E+00 ( 14.713eV) - 0.5273454E+00 ( 14.350eV) - 0.5130632E+00 ( 13.961eV) - 0.5047525E+00 ( 13.735eV) - 0.4945613E+00 ( 13.458eV) - 0.4724430E+00 ( 12.856eV) - 0.4642347E+00 ( 12.633eV) - 0.4638152E+00 ( 12.621eV) - 0.4310087E+00 ( 11.728eV) - 0.4247430E+00 ( 11.558eV) - 0.4181538E+00 ( 11.379eV) - 0.4002040E+00 ( 10.890eV) - 0.3896442E+00 ( 10.603eV) - 0.3608156E+00 ( 9.818eV) - 0.3535499E+00 ( 9.621eV) - 0.3405232E+00 ( 9.266eV) - 0.3256897E+00 ( 8.863eV) - 0.3215189E+00 ( 8.749eV) - 0.3184606E+00 ( 8.666eV) - 0.3145314E+00 ( 8.559eV) - 0.2970230E+00 ( 8.082eV) - 0.2716610E+00 ( 7.392eV) - 0.2331328E+00 ( 6.344eV) - 0.2116562E+00 ( 5.760eV) - 0.2029154E+00 ( 5.522eV) - 0.1827526E+00 ( 4.973eV) - 0.1818657E+00 ( 4.949eV) - 0.1681741E+00 ( 4.576eV) - 0.1544791E+00 ( 4.204eV) - -0.5866540E-01 ( -1.596eV) - -0.9398708E-01 ( -2.558eV) - -0.1152768E+00 ( -3.137eV) - -0.1297679E+00 ( -3.531eV) - -0.1375210E+00 ( -3.742eV) - -0.1427988E+00 ( -3.886eV) - -0.1745824E+00 ( -4.751eV) - -0.2282981E+00 ( -6.212eV) - -0.2539110E+00 ( -6.909eV) - -0.2817994E+00 ( -7.668eV) - -0.3135553E+00 ( -8.532eV) - -0.3986559E+00 ( -10.848eV) - - Total PSPW energy : -0.2085261645E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307093E+01 - main loop : 0.875515E+01 - epilogue : 0.352368E-01 - total : 0.118613E+02 - cputime/step: 0.148392E+00 ( 59 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.730612E-01 0.123833E-02 - dot products : 0.161187E+01 0.273199E-01 - geodesic : 0.163860E+01 0.277729E-01 - ffm_dgemm : 0.306858E+00 0.520098E-02 - fmf_dgemm : 0.120646E+01 0.204485E-01 - m_diagonalize : 0.299697E-01 0.507961E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208846E+00 0.353976E-02 - local pseudopotentials : 0.580072E-03 0.983174E-05 - non-local pseudopotentials : 0.195501E+01 0.331357E-01 - hartree potentials : 0.787926E-02 0.133547E-03 - ion-ion interaction : 0.886648E+00 0.150279E-01 - structure factors : 0.657761E-01 0.111485E-02 - phase factors : 0.629425E-04 0.106682E-05 - masking and packing : 0.310694E+00 0.526599E-02 - queue fft : 0.278930E+01 0.472764E-01 - queue fft (serial) : 0.151200E+01 0.256270E-01 - queue fft (message passing): 0.105904E+01 0.179498E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.325 0.691 9.629 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > + b2=< -0.009 0.573 -0.040 > b3=< 0.000 0.000 0.652 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.932 beta= 97.748 gamma= 89.115 + lattice: a= 6.723 b= 10.965 c= 9.745 + alpha= 86.154 beta= 97.815 gamma= 89.091 omega= 709.9 density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64157617 + madelung= 1.64173067 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -66240,84 +49118,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:48 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:49:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085276716E+03 -0.13593E-06 0.18413E-04 - 20 -0.2085276719E+03 -0.23049E-08 0.81515E-08 - 30 -0.2085276719E+03 -0.82080E-09 0.87587E-10 + 10 -0.2085180521E+03 -0.60634E-04 0.12682E-01 + 20 -0.2085181583E+03 -0.91103E-06 0.25992E-05 + 30 -0.2085181606E+03 -0.43376E-07 0.78876E-07 + 40 -0.2085181607E+03 -0.21433E-08 0.31457E-08 + 50 -0.2085181607E+03 -0.94735E-09 0.30088E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:49:27 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085276719E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409313700E+02 ( 0.50194E+00/electron) - hartree energy : 0.4594325988E+02 ( 0.95715E+00/electron) - exc-corr energy : -0.5249025818E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020549724E+03 ( -0.96217E+01/ion) + total energy : -0.2085181607E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2403784353E+02 ( 0.50079E+00/electron) + hartree energy : 0.4595624559E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5249843247E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2019797895E+03 ( -0.96181E+01/ion) - kinetic (planewave) : 0.1474000055E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440691259E+03 ( -0.30014E+01/electron) - V_nl (planewave) : -0.3256580734E+01 ( -0.67845E-01/electron) - V_Coul (planewave) : 0.9188651976E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786768160E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365458880E+00 + kinetic (planewave) : 0.1474403297E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1441652073E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3271306774E+01 ( -0.68152E-01/electron) + V_Coul (planewave) : 0.9191249119E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6787846330E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8369656146E+00 orbital energies: - 0.7048170E+00 ( 19.179eV) - 0.6107845E+00 ( 16.620eV) - 0.5763857E+00 ( 15.684eV) - 0.5599501E+00 ( 15.237eV) - 0.5534777E+00 ( 15.061eV) - 0.5458859E+00 ( 14.854eV) - 0.5409196E+00 ( 14.719eV) - 0.5407025E+00 ( 14.713eV) - 0.5273193E+00 ( 14.349eV) - 0.5129748E+00 ( 13.959eV) - 0.5047781E+00 ( 13.736eV) - 0.4946233E+00 ( 13.459eV) - 0.4724184E+00 ( 12.855eV) - 0.4642393E+00 ( 12.633eV) - 0.4638231E+00 ( 12.621eV) - 0.4309854E+00 ( 11.728eV) - 0.4247625E+00 ( 11.558eV) - 0.4180762E+00 ( 11.377eV) - 0.4001020E+00 ( 10.887eV) - 0.3895884E+00 ( 10.601eV) - 0.3608101E+00 ( 9.818eV) - 0.3535504E+00 ( 9.621eV) - 0.3405510E+00 ( 9.267eV) - 0.3256536E+00 ( 8.862eV) - 0.3215554E+00 ( 8.750eV) - 0.3184937E+00 ( 8.667eV) - 0.3145338E+00 ( 8.559eV) - 0.2969846E+00 ( 8.081eV) - 0.2716598E+00 ( 7.392eV) - 0.2331222E+00 ( 6.344eV) - 0.2116823E+00 ( 5.760eV) - 0.2029204E+00 ( 5.522eV) - 0.1827634E+00 ( 4.973eV) - 0.1818829E+00 ( 4.949eV) - 0.1681085E+00 ( 4.575eV) - 0.1544368E+00 ( 4.202eV) - -0.5866679E-01 ( -1.596eV) - -0.9398510E-01 ( -2.557eV) - -0.1152428E+00 ( -3.136eV) - -0.1297258E+00 ( -3.530eV) - -0.1375252E+00 ( -3.742eV) - -0.1428066E+00 ( -3.886eV) - -0.1745309E+00 ( -4.749eV) - -0.2283192E+00 ( -6.213eV) - -0.2539645E+00 ( -6.911eV) - -0.2816884E+00 ( -7.665eV) - -0.3136425E+00 ( -8.535eV) - -0.3986562E+00 ( -10.848eV) + 0.7075392E+00 ( 19.253eV) + 0.6121408E+00 ( 16.657eV) + 0.5770655E+00 ( 15.703eV) + 0.5610377E+00 ( 15.267eV) + 0.5553317E+00 ( 15.111eV) + 0.5502164E+00 ( 14.972eV) + 0.5388719E+00 ( 14.664eV) + 0.5388330E+00 ( 14.663eV) + 0.5245779E+00 ( 14.275eV) + 0.5124840E+00 ( 13.946eV) + 0.5038980E+00 ( 13.712eV) + 0.4956583E+00 ( 13.488eV) + 0.4739791E+00 ( 12.898eV) + 0.4633857E+00 ( 12.609eV) + 0.4607750E+00 ( 12.538eV) + 0.4270045E+00 ( 11.619eV) + 0.4242970E+00 ( 11.546eV) + 0.4174535E+00 ( 11.360eV) + 0.4014716E+00 ( 10.925eV) + 0.3859740E+00 ( 10.503eV) + 0.3586522E+00 ( 9.760eV) + 0.3513002E+00 ( 9.559eV) + 0.3406267E+00 ( 9.269eV) + 0.3259201E+00 ( 8.869eV) + 0.3203972E+00 ( 8.719eV) + 0.3190698E+00 ( 8.682eV) + 0.3133577E+00 ( 8.527eV) + 0.2984893E+00 ( 8.122eV) + 0.2717193E+00 ( 7.394eV) + 0.2339615E+00 ( 6.366eV) + 0.2119817E+00 ( 5.768eV) + 0.2022923E+00 ( 5.505eV) + 0.1849584E+00 ( 5.033eV) + 0.1812208E+00 ( 4.931eV) + 0.1634539E+00 ( 4.448eV) + 0.1499100E+00 ( 4.079eV) + -0.6400593E-01 ( -1.742eV) + -0.9511766E-01 ( -2.588eV) + -0.1137564E+00 ( -3.095eV) + -0.1281164E+00 ( -3.486eV) + -0.1372652E+00 ( -3.735eV) + -0.1433323E+00 ( -3.900eV) + -0.1765092E+00 ( -4.803eV) + -0.2294664E+00 ( -6.244eV) + -0.2519091E+00 ( -6.855eV) + -0.2850651E+00 ( -7.757eV) + -0.3160089E+00 ( -8.599eV) + -0.3998316E+00 ( -10.880eV) - Total PSPW energy : -0.2085276719E+03 + Total PSPW energy : -0.2085181607E+03 === Spin Contamination === @@ -66353,40 +49233,116 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307193E+01 - main loop : 0.835706E+01 - epilogue : 0.387540E-01 - total : 0.114677E+02 - cputime/step: 0.151947E+00 ( 55 evalulations, 23 linesearches) + prologue : 0.305654E+01 + main loop : 0.156993E+02 + epilogue : 0.368040E-01 + total : 0.187927E+02 + cputime/step: 0.158579E+00 ( 99 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.666192E-01 0.121126E-02 - dot products : 0.157761E+01 0.286839E-01 - geodesic : 0.150235E+01 0.273155E-01 - ffm_dgemm : 0.275965E+00 0.501754E-02 - fmf_dgemm : 0.111507E+01 0.202740E-01 - m_diagonalize : 0.274951E-01 0.499912E-03 + FFTs : 0.122487E+00 0.123724E-02 + dot products : 0.307019E+01 0.310120E-01 + geodesic : 0.288131E+01 0.291041E-01 + ffm_dgemm : 0.509848E+00 0.514998E-02 + fmf_dgemm : 0.220258E+01 0.222483E-01 + m_diagonalize : 0.507104E-01 0.512227E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.195059E+00 0.354652E-02 - local pseudopotentials : 0.580072E-03 0.105468E-04 - non-local pseudopotentials : 0.202539E+01 0.368252E-01 - hartree potentials : 0.799608E-02 0.145383E-03 - ion-ion interaction : 0.886819E+00 0.161240E-01 - structure factors : 0.671270E-01 0.122049E-02 - phase factors : 0.581741E-04 0.105771E-05 - masking and packing : 0.264244E+00 0.480444E-02 - queue fft : 0.253783E+01 0.461424E-01 - queue fft (serial) : 0.139223E+01 0.253132E-01 - queue fft (message passing): 0.943341E+00 0.171517E-01 + exchange correlation : 0.348880E+00 0.352404E-02 + local pseudopotentials : 0.565052E-03 0.570760E-05 + non-local pseudopotentials : 0.401284E+01 0.405338E-01 + hartree potentials : 0.156829E-01 0.158413E-03 + ion-ion interaction : 0.147875E+01 0.149369E-01 + structure factors : 0.119260E+00 0.120465E-02 + phase factors : 0.600815E-04 0.606884E-06 + masking and packing : 0.438541E+00 0.442971E-02 + queue fft : 0.462354E+01 0.467024E-01 + queue fft (serial) : 0.248366E+01 0.250874E-01 + queue fft (message passing): 0.174089E+01 0.175847E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:42:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:49:27 2011 <<< +warning: line search expected E= -208.523253 found E= -208.518161 Backtracking to alpha= 0.50 + + -------- + Step 45 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.00432806 5.44935688 3.01907343 + 2 Si 14.0000 4.39768789 6.24862050 6.61656852 + 3 Si 14.0000 1.97605753 9.98263025 3.35451736 + 4 Si 14.0000 3.42595842 1.71534713 6.28112459 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.32041013 9.07462780 8.76974757 + 7 Mg 12.0000 4.08160582 2.62334959 0.86589438 + 8 O 8.0000 0.10490042 8.30087785 1.66583568 + 9 O 8.0000 5.29711554 3.39709953 7.96980627 + 10 O 8.0000 3.44700039 7.24017101 3.51769408 + 11 O 8.0000 1.95501556 4.45780638 6.11794787 + 12 O 8.0000 0.64300167 5.75292379 9.56783134 + 13 O 8.0000 4.75901429 5.94505359 0.06781061 + 14 O 8.0000 1.28370019 2.06940233 2.35451018 + 15 O 8.0000 4.11831577 9.62857505 7.28113177 + 16 O 8.0000 4.62469585 0.31372861 3.58547277 + 17 O 8.0000 0.77732010 11.38424878 6.05016918 + 18 O 8.0000 0.18360423 7.64928635 5.67369390 + 19 O 8.0000 5.21841172 4.04869103 3.96194805 + 20 H 1.0000 5.67941360 9.10140512 4.88400327 + 21 H 1.0000 -0.27739764 2.59657226 4.75163868 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.715 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.313 0.623 9.636 > + a= 6.716 b= 10.974 c= 9.745 + alpha= 86.335 beta= 97.690 gamma= 89.138 + omega= 710.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + **************************************************** * * * NWPW PSPW Calculation * @@ -66402,7 +49358,368 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:49:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.715 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.313 0.623 9.636 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.335 beta= 97.690 gamma= 89.138 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64063285 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:49:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217227E+03 -0.67410E-04 0.12685E-01 + 20 -0.2085218413E+03 -0.98170E-06 0.29131E-05 + 30 -0.2085218438E+03 -0.46238E-07 0.83303E-07 + 40 -0.2085218440E+03 -0.21339E-08 0.34188E-08 + 50 -0.2085218440E+03 -0.76008E-09 0.29129E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:49:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085218440E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401173309E+02 ( 0.50024E+00/electron) + hartree energy : 0.4608209989E+02 ( 0.96004E+00/electron) + exc-corr energy : -0.5249925646E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018323546E+03 ( -0.96111E+01/ion) + + kinetic (planewave) : 0.1474568214E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444389439E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3290210271E+01 ( -0.68546E-01/electron) + V_Coul (planewave) : 0.9216419978E+02 ( 0.19201E+01/electron) + V_xc. (planewave) : -0.6788013393E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371609204E+00 + + orbital energies: + 0.7065224E+00 ( 19.226eV) + 0.6111705E+00 ( 16.631eV) + 0.5771478E+00 ( 15.705eV) + 0.5623312E+00 ( 15.302eV) + 0.5563471E+00 ( 15.139eV) + 0.5492182E+00 ( 14.945eV) + 0.5396670E+00 ( 14.685eV) + 0.5387095E+00 ( 14.659eV) + 0.5241804E+00 ( 14.264eV) + 0.5127329E+00 ( 13.952eV) + 0.5045091E+00 ( 13.729eV) + 0.4978246E+00 ( 13.547eV) + 0.4738288E+00 ( 12.894eV) + 0.4613749E+00 ( 12.555eV) + 0.4604487E+00 ( 12.530eV) + 0.4262476E+00 ( 11.599eV) + 0.4232539E+00 ( 11.517eV) + 0.4169105E+00 ( 11.345eV) + 0.4029311E+00 ( 10.964eV) + 0.3842266E+00 ( 10.455eV) + 0.3579563E+00 ( 9.741eV) + 0.3535982E+00 ( 9.622eV) + 0.3398199E+00 ( 9.247eV) + 0.3265293E+00 ( 8.885eV) + 0.3197411E+00 ( 8.701eV) + 0.3194624E+00 ( 8.693eV) + 0.3128774E+00 ( 8.514eV) + 0.2984612E+00 ( 8.122eV) + 0.2714832E+00 ( 7.387eV) + 0.2335764E+00 ( 6.356eV) + 0.2104912E+00 ( 5.728eV) + 0.2007993E+00 ( 5.464eV) + 0.1851321E+00 ( 5.038eV) + 0.1798939E+00 ( 4.895eV) + 0.1619907E+00 ( 4.408eV) + 0.1487768E+00 ( 4.048eV) + -0.6411370E-01 ( -1.745eV) + -0.9431389E-01 ( -2.566eV) + -0.1149168E+00 ( -3.127eV) + -0.1253466E+00 ( -3.411eV) + -0.1386346E+00 ( -3.772eV) + -0.1424798E+00 ( -3.877eV) + -0.1766168E+00 ( -4.806eV) + -0.2295704E+00 ( -6.247eV) + -0.2519781E+00 ( -6.857eV) + -0.2878889E+00 ( -7.834eV) + -0.3171539E+00 ( -8.630eV) + -0.4012923E+00 ( -10.920eV) + + Total PSPW energy : -0.2085218440E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00446 0.00060 0.00893 ) + 2 Si ( 0.00446 -0.00060 -0.00893 ) + 3 Si ( 0.00776 0.00377 -0.00275 ) + 4 Si ( -0.00776 -0.00377 0.00275 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00562 -0.00155 0.00210 ) + 7 Mg ( 0.00562 0.00155 -0.00210 ) + 8 O ( 0.00174 -0.00061 -0.00365 ) + 9 O ( -0.00174 0.00061 0.00365 ) + 10 O ( 0.01011 -0.00296 -0.00691 ) + 11 O ( -0.01011 0.00296 0.00691 ) + 12 O ( 0.00502 -0.00022 -0.00343 ) + 13 O ( -0.00502 0.00022 0.00343 ) + 14 O ( -0.00082 0.00383 -0.00277 ) + 15 O ( 0.00082 -0.00383 0.00277 ) + 16 O ( -0.00711 -0.00750 0.00090 ) + 17 O ( 0.00711 0.00750 -0.00090 ) + 18 O ( -0.00214 -0.00484 0.00406 ) + 19 O ( 0.00214 0.00484 -0.00406 ) + 20 H ( -0.00531 0.00384 0.00401 ) + 21 H ( 0.00531 -0.00384 -0.00401 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.365182E-01 + |F|/nion = 0.173896E-02 + max|Fatom|= 0.125960E-01 ( 0.648eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00773 -0.00913 0.01755 ) + ( -0.01821 0.00690 -0.02459 ) + ( 0.02514 -0.02181 -0.00022 ) + =================================================== + |S| = 0.50425E-01 + pressure = -.350E-03 au + = -.103E+00 Mbar + = -.103E+02 GPa + = -.102E+06 atm + + + dE/da = -0.00800 + dE/db = 0.00690 + dE/dc = -0.00416 + dE/dalpha = 0.24156 + dE/dbeta = -0.16922 + dE/dgamma = 0.13276 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304513E+01 + main loop : 0.198324E+02 + epilogue : 0.369899E-01 + total : 0.229145E+02 + cputime/step: 0.204458E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.147548E+00 0.152111E-02 + dot products : 0.317395E+01 0.327212E-01 + geodesic : 0.292174E+01 0.301210E-01 + ffm_dgemm : 0.506732E+00 0.522404E-02 + fmf_dgemm : 0.215541E+01 0.222207E-01 + m_diagonalize : 0.505214E-01 0.520839E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342343E+00 0.352931E-02 + local pseudopotentials : 0.449514E-02 0.463417E-04 + non-local pseudopotentials : 0.407175E+01 0.419768E-01 + hartree potentials : 0.147159E-01 0.151710E-03 + ion-ion interaction : 0.243246E+01 0.250769E-01 + structure factors : 0.131153E+00 0.135210E-02 + phase factors : 0.631809E-04 0.651350E-06 + masking and packing : 0.443725E+00 0.457448E-02 + queue fft : 0.447822E+01 0.461672E-01 + queue fft (serial) : 0.244632E+01 0.252198E-01 + queue fft (message passing): 0.165303E+01 0.170415E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:49:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 45 -208.52184396 -1.3D-03 0.24156 0.05596 0.00075 0.00332 2494.7 + ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:49:50 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -66432,7 +49749,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996138467954 48.00000000000000 3.8615320455903657E-005 + 47.99991703510597 48.00000000000000 8.2964894033921155E-005 number of processors used: 1 processor grid : 1 x 1 @@ -66489,20 +49806,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > + lattice: a1=< 6.719 0.105 0.000 > a2=< 0.000 10.969 0.000 > - a3=< -1.326 0.692 9.629 > + a3=< -1.327 0.646 9.632 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.928 beta= 97.756 gamma= 89.112 + b2=< -0.009 0.573 -0.040 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.720 b= 10.969 c= 9.745 + alpha= 86.200 beta= 97.767 gamma= 89.108 omega= 709.9 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64161138 + madelung= 1.64125410 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -66517,84 +49834,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:49:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085261665E+03 -0.97105E-07 0.17010E-04 - 20 -0.2085261666E+03 -0.16061E-08 0.61410E-08 - 30 -0.2085261666E+03 -0.78151E-09 0.30264E-10 + 10 -0.2085179578E+03 -0.10040E-04 0.19650E-02 + 20 -0.2085179760E+03 -0.15005E-06 0.45041E-06 + 30 -0.2085179764E+03 -0.48799E-08 0.11530E-07 + 40 -0.2085179764E+03 -0.67466E-09 0.21813E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:50:06 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085261666E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409381541E+02 ( 0.50195E+00/electron) - hartree energy : 0.4594447322E+02 ( 0.95718E+00/electron) - exc-corr energy : -0.5248992780E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020528367E+03 ( -0.96216E+01/ion) + total energy : -0.2085179764E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2403524819E+02 ( 0.50073E+00/electron) + hartree energy : 0.4602215662E+02 ( 0.95879E+00/electron) + exc-corr energy : -0.5249990295E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2019118348E+03 ( -0.96148E+01/ion) - kinetic (planewave) : 0.1473946566E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440692931E+03 ( -0.30014E+01/electron) - V_nl (planewave) : -0.3253238901E+01 ( -0.67776E-01/electron) - V_Coul (planewave) : 0.9188894643E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6786725562E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365353537E+00 + kinetic (planewave) : 0.1474492696E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442984543E+03 ( -0.30062E+01/electron) + V_nl (planewave) : -0.3279210491E+01 ( -0.68317E-01/electron) + V_Coul (planewave) : 0.9204431324E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788066984E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8369931010E+00 orbital energies: - 0.7048179E+00 ( 19.179eV) - 0.6107243E+00 ( 16.619eV) - 0.5764042E+00 ( 15.685eV) - 0.5599729E+00 ( 15.238eV) - 0.5535029E+00 ( 15.062eV) - 0.5459098E+00 ( 14.855eV) - 0.5410440E+00 ( 14.723eV) - 0.5406925E+00 ( 14.713eV) - 0.5273421E+00 ( 14.350eV) - 0.5130591E+00 ( 13.961eV) - 0.5047537E+00 ( 13.735eV) - 0.4945665E+00 ( 13.458eV) - 0.4724319E+00 ( 12.856eV) - 0.4642363E+00 ( 12.633eV) - 0.4638100E+00 ( 12.621eV) - 0.4310079E+00 ( 11.728eV) - 0.4247324E+00 ( 11.558eV) - 0.4181546E+00 ( 11.379eV) - 0.4002011E+00 ( 10.890eV) - 0.3896430E+00 ( 10.603eV) - 0.3608150E+00 ( 9.818eV) - 0.3535515E+00 ( 9.621eV) - 0.3405216E+00 ( 9.266eV) - 0.3256931E+00 ( 8.863eV) - 0.3215175E+00 ( 8.749eV) - 0.3184641E+00 ( 8.666eV) - 0.3145329E+00 ( 8.559eV) - 0.2970218E+00 ( 8.082eV) - 0.2716586E+00 ( 7.392eV) - 0.2331361E+00 ( 6.344eV) - 0.2116526E+00 ( 5.759eV) - 0.2029181E+00 ( 5.522eV) - 0.1827526E+00 ( 4.973eV) - 0.1818649E+00 ( 4.949eV) - 0.1681695E+00 ( 4.576eV) - 0.1544756E+00 ( 4.204eV) - -0.5866749E-01 ( -1.596eV) - -0.9398488E-01 ( -2.557eV) - -0.1152849E+00 ( -3.137eV) - -0.1297667E+00 ( -3.531eV) - -0.1375284E+00 ( -3.742eV) - -0.1428009E+00 ( -3.886eV) - -0.1745803E+00 ( -4.751eV) - -0.2282996E+00 ( -6.212eV) - -0.2539148E+00 ( -6.909eV) - -0.2818009E+00 ( -7.668eV) - -0.3135575E+00 ( -8.532eV) - -0.3986583E+00 ( -10.848eV) + 0.7064365E+00 ( 19.223eV) + 0.6117913E+00 ( 16.648eV) + 0.5771319E+00 ( 15.705eV) + 0.5620153E+00 ( 15.293eV) + 0.5560050E+00 ( 15.130eV) + 0.5492231E+00 ( 14.945eV) + 0.5394527E+00 ( 14.679eV) + 0.5394386E+00 ( 14.679eV) + 0.5247641E+00 ( 14.280eV) + 0.5129745E+00 ( 13.959eV) + 0.5044350E+00 ( 13.726eV) + 0.4969723E+00 ( 13.523eV) + 0.4734602E+00 ( 12.884eV) + 0.4625136E+00 ( 12.586eV) + 0.4608696E+00 ( 12.541eV) + 0.4270695E+00 ( 11.621eV) + 0.4236936E+00 ( 11.529eV) + 0.4173577E+00 ( 11.357eV) + 0.4023166E+00 ( 10.948eV) + 0.3850815E+00 ( 10.479eV) + 0.3584656E+00 ( 9.754eV) + 0.3529485E+00 ( 9.604eV) + 0.3402231E+00 ( 9.258eV) + 0.3266138E+00 ( 8.888eV) + 0.3201446E+00 ( 8.712eV) + 0.3194329E+00 ( 8.692eV) + 0.3133890E+00 ( 8.528eV) + 0.2983562E+00 ( 8.119eV) + 0.2716390E+00 ( 7.392eV) + 0.2339253E+00 ( 6.365eV) + 0.2111118E+00 ( 5.745eV) + 0.2014984E+00 ( 5.483eV) + 0.1851018E+00 ( 5.037eV) + 0.1807149E+00 ( 4.918eV) + 0.1629276E+00 ( 4.434eV) + 0.1494712E+00 ( 4.067eV) + -0.6341632E-01 ( -1.726eV) + -0.9439865E-01 ( -2.569eV) + -0.1145554E+00 ( -3.117eV) + -0.1265716E+00 ( -3.444eV) + -0.1382465E+00 ( -3.762eV) + -0.1426835E+00 ( -3.883eV) + -0.1763593E+00 ( -4.799eV) + -0.2294422E+00 ( -6.243eV) + -0.2520599E+00 ( -6.859eV) + -0.2863412E+00 ( -7.792eV) + -0.3166236E+00 ( -8.616eV) + -0.4006439E+00 ( -10.902eV) - Total PSPW energy : -0.2085261666E+03 + Total PSPW energy : -0.2085179764E+03 === Spin Contamination === @@ -66630,40 +49948,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309589E+01 - main loop : 0.774143E+01 - epilogue : 0.356421E-01 - total : 0.108730E+02 - cputime/step: 0.148874E+00 ( 52 evalulations, 22 linesearches) + prologue : 0.306088E+01 + main loop : 0.130898E+02 + epilogue : 0.383589E-01 + total : 0.161891E+02 + cputime/step: 0.155832E+00 ( 84 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.634446E-01 0.122009E-02 - dot products : 0.139801E+01 0.268848E-01 - geodesic : 0.124717E+01 0.239841E-01 - ffm_dgemm : 0.263349E+00 0.506441E-02 - fmf_dgemm : 0.103436E+01 0.198915E-01 - m_diagonalize : 0.262885E-01 0.505548E-03 + FFTs : 0.104536E+00 0.124448E-02 + dot products : 0.255279E+01 0.303903E-01 + geodesic : 0.233845E+01 0.278387E-01 + ffm_dgemm : 0.426805E+00 0.508102E-02 + fmf_dgemm : 0.183989E+01 0.219035E-01 + m_diagonalize : 0.427268E-01 0.508652E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183928E+00 0.353707E-02 - local pseudopotentials : 0.596046E-03 0.114624E-04 - non-local pseudopotentials : 0.186409E+01 0.358479E-01 - hartree potentials : 0.726581E-02 0.139727E-03 - ion-ion interaction : 0.886566E+00 0.170493E-01 - structure factors : 0.650787E-01 0.125151E-02 - phase factors : 0.581741E-04 0.111873E-05 - masking and packing : 0.261845E+00 0.503549E-02 - queue fft : 0.240255E+01 0.462029E-01 - queue fft (serial) : 0.131744E+01 0.253354E-01 - queue fft (message passing): 0.895072E+00 0.172129E-01 + exchange correlation : 0.296021E+00 0.352406E-02 + local pseudopotentials : 0.571012E-03 0.679777E-05 + non-local pseudopotentials : 0.337768E+01 0.402105E-01 + hartree potentials : 0.130823E-01 0.155741E-03 + ion-ion interaction : 0.118333E+01 0.140873E-01 + structure factors : 0.977645E-01 0.116386E-02 + phase factors : 0.658035E-04 0.783375E-06 + masking and packing : 0.380944E+00 0.453505E-02 + queue fft : 0.394173E+01 0.469254E-01 + queue fft (serial) : 0.212433E+01 0.252897E-01 + queue fft (message passing): 0.148417E+01 0.176687E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:43:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:50:06 2011 <<< + Line search: + step= 0.90 grad=-2.0D-03 hess= 7.0D-03 energy= -208.517976 mode=bracket + new step= 0.14 predicted energy= -208.521984 **************************************************** * * * NWPW PSPW Calculation * @@ -66679,7 +50000,634 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:50:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.316 0.626 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.973 c= 9.745 + alpha= 86.314 beta= 97.702 gamma= 89.133 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64073045 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:50:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085190786E+03 -0.80358E-05 0.13983E-02 + 20 -0.2085190933E+03 -0.11671E-06 0.35631E-06 + 30 -0.2085190936E+03 -0.36382E-08 0.98615E-08 + 40 -0.2085190936E+03 -0.74722E-09 0.19011E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:50:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085190936E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2401579746E+02 ( 0.50033E+00/electron) + hartree energy : 0.4607060775E+02 ( 0.95980E+00/electron) + exc-corr energy : -0.5249892227E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018449992E+03 ( -0.96117E+01/ion) + + kinetic (planewave) : 0.1474493821E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1444105170E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3284644875E+01 ( -0.68430E-01/electron) + V_Coul (planewave) : 0.9214121549E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6787963818E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371251400E+00 + + orbital energies: + 0.7065057E+00 ( 19.225eV) + 0.6114382E+00 ( 16.638eV) + 0.5771917E+00 ( 15.706eV) + 0.5623096E+00 ( 15.301eV) + 0.5563683E+00 ( 15.140eV) + 0.5491712E+00 ( 14.944eV) + 0.5396308E+00 ( 14.684eV) + 0.5388596E+00 ( 14.663eV) + 0.5242317E+00 ( 14.265eV) + 0.5128129E+00 ( 13.954eV) + 0.5045308E+00 ( 13.729eV) + 0.4976331E+00 ( 13.541eV) + 0.4737185E+00 ( 12.891eV) + 0.4615694E+00 ( 12.560eV) + 0.4604977E+00 ( 12.531eV) + 0.4263979E+00 ( 11.603eV) + 0.4233174E+00 ( 11.519eV) + 0.4169843E+00 ( 11.347eV) + 0.4028750E+00 ( 10.963eV) + 0.3843386E+00 ( 10.458eV) + 0.3580612E+00 ( 9.743eV) + 0.3534895E+00 ( 9.619eV) + 0.3398970E+00 ( 9.249eV) + 0.3264968E+00 ( 8.885eV) + 0.3198103E+00 ( 8.703eV) + 0.3194378E+00 ( 8.692eV) + 0.3129503E+00 ( 8.516eV) + 0.2984250E+00 ( 8.121eV) + 0.2715298E+00 ( 7.389eV) + 0.2336517E+00 ( 6.358eV) + 0.2106051E+00 ( 5.731eV) + 0.2009132E+00 ( 5.467eV) + 0.1851438E+00 ( 5.038eV) + 0.1800180E+00 ( 4.899eV) + 0.1621402E+00 ( 4.412eV) + 0.1489381E+00 ( 4.053eV) + -0.6399001E-01 ( -1.741eV) + -0.9435916E-01 ( -2.568eV) + -0.1148826E+00 ( -3.126eV) + -0.1255837E+00 ( -3.417eV) + -0.1385969E+00 ( -3.771eV) + -0.1425274E+00 ( -3.878eV) + -0.1765781E+00 ( -4.805eV) + -0.2295652E+00 ( -6.247eV) + -0.2520264E+00 ( -6.858eV) + -0.2876382E+00 ( -7.827eV) + -0.3170549E+00 ( -8.628eV) + -0.4011889E+00 ( -10.917eV) + + Total PSPW energy : -0.2085190936E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305135E+01 + main loop : 0.130171E+02 + epilogue : 0.364442E-01 + total : 0.161049E+02 + cputime/step: 0.160705E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.100760E+00 0.124394E-02 + dot products : 0.256214E+01 0.316314E-01 + geodesic : 0.244184E+01 0.301462E-01 + ffm_dgemm : 0.413307E+00 0.510256E-02 + fmf_dgemm : 0.185519E+01 0.229036E-01 + m_diagonalize : 0.418761E-01 0.516989E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285102E+00 0.351978E-02 + local pseudopotentials : 0.578165E-03 0.713784E-05 + non-local pseudopotentials : 0.338204E+01 0.417535E-01 + hartree potentials : 0.126233E-01 0.155843E-03 + ion-ion interaction : 0.118315E+01 0.146068E-01 + structure factors : 0.969129E-01 0.119646E-02 + phase factors : 0.698566E-04 0.862428E-06 + masking and packing : 0.360015E+00 0.444463E-02 + queue fft : 0.378177E+01 0.466885E-01 + queue fft (serial) : 0.203427E+01 0.251144E-01 + queue fft (message passing): 0.141944E+01 0.175240E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:50:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:50:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.314 0.624 9.636 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.330 beta= 97.693 gamma= 89.136 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64065725 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:50:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219129E+03 -0.24340E-06 0.30417E-04 + 20 -0.2085219134E+03 -0.63261E-08 0.16401E-07 + 30 -0.2085219134E+03 -0.98744E-09 0.35876E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:50:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219134E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401264561E+02 ( 0.50026E+00/electron) + hartree energy : 0.4607992409E+02 ( 0.96000E+00/electron) + exc-corr energy : -0.5249931969E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018355207E+03 ( -0.96112E+01/ion) + + kinetic (planewave) : 0.1474571045E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444339593E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3290142424E+01 ( -0.68545E-01/electron) + V_Coul (planewave) : 0.9215984819E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788020543E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371550446E+00 + + orbital energies: + 0.7065177E+00 ( 19.225eV) + 0.6111850E+00 ( 16.631eV) + 0.5771448E+00 ( 15.705eV) + 0.5623168E+00 ( 15.302eV) + 0.5563282E+00 ( 15.139eV) + 0.5492217E+00 ( 14.945eV) + 0.5396576E+00 ( 14.685eV) + 0.5387267E+00 ( 14.660eV) + 0.5242044E+00 ( 14.264eV) + 0.5127441E+00 ( 13.953eV) + 0.5045037E+00 ( 13.728eV) + 0.4977938E+00 ( 13.546eV) + 0.4738165E+00 ( 12.893eV) + 0.4614220E+00 ( 12.556eV) + 0.4604636E+00 ( 12.530eV) + 0.4262788E+00 ( 11.600eV) + 0.4232708E+00 ( 11.518eV) + 0.4169259E+00 ( 11.345eV) + 0.4029024E+00 ( 10.964eV) + 0.3842615E+00 ( 10.456eV) + 0.3579776E+00 ( 9.741eV) + 0.3535713E+00 ( 9.621eV) + 0.3398368E+00 ( 9.248eV) + 0.3265347E+00 ( 8.886eV) + 0.3197575E+00 ( 8.701eV) + 0.3194603E+00 ( 8.693eV) + 0.3128987E+00 ( 8.514eV) + 0.2984584E+00 ( 8.122eV) + 0.2714867E+00 ( 7.388eV) + 0.2335894E+00 ( 6.356eV) + 0.2105169E+00 ( 5.729eV) + 0.2008279E+00 ( 5.465eV) + 0.1851295E+00 ( 5.038eV) + 0.1799255E+00 ( 4.896eV) + 0.1620282E+00 ( 4.409eV) + 0.1488028E+00 ( 4.049eV) + -0.6408613E-01 ( -1.744eV) + -0.9431484E-01 ( -2.566eV) + -0.1148995E+00 ( -3.127eV) + -0.1253920E+00 ( -3.412eV) + -0.1386179E+00 ( -3.772eV) + -0.1424845E+00 ( -3.877eV) + -0.1766054E+00 ( -4.806eV) + -0.2295642E+00 ( -6.247eV) + -0.2519781E+00 ( -6.857eV) + -0.2878259E+00 ( -7.832eV) + -0.3171322E+00 ( -8.630eV) + -0.4012648E+00 ( -10.919eV) + + Total PSPW energy : -0.2085219134E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304932E+01 + main loop : 0.106234E+02 + epilogue : 0.366600E-01 + total : 0.137093E+02 + cputime/step: 0.158558E+00 ( 67 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.836477E-01 0.124847E-02 + dot products : 0.215659E+01 0.321879E-01 + geodesic : 0.201777E+01 0.301159E-01 + ffm_dgemm : 0.334023E+00 0.498542E-02 + fmf_dgemm : 0.145758E+01 0.217549E-01 + m_diagonalize : 0.336473E-01 0.502198E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.236360E+00 0.352776E-02 + local pseudopotentials : 0.592947E-03 0.884996E-05 + non-local pseudopotentials : 0.275116E+01 0.410621E-01 + hartree potentials : 0.105307E-01 0.157175E-03 + ion-ion interaction : 0.888178E+00 0.132564E-01 + structure factors : 0.769262E-01 0.114815E-02 + phase factors : 0.689030E-04 0.102840E-05 + masking and packing : 0.299273E+00 0.446676E-02 + queue fft : 0.311308E+01 0.464638E-01 + queue fft (serial) : 0.167730E+01 0.250343E-01 + queue fft (message passing): 0.116625E+01 0.174068E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:50:36 2011 <<< +warning: line search wanted E= -208.521984 found E= -208.519094 Backtracked to alpha= 0.04 + + -------- + Step 46 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.00420306 5.44966892 3.01909343 + 2 Si 14.0000 4.39741298 6.24913287 6.61641878 + 3 Si 14.0000 1.97614265 9.98292579 3.35440688 + 4 Si 14.0000 3.42547339 1.71587601 6.28110533 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.31981126 9.07530319 8.76969429 + 7 Mg 12.0000 4.08180477 2.62349860 0.86581792 + 8 O 8.0000 0.10504066 8.30087666 1.66597547 + 9 O 8.0000 5.29657538 3.39792514 7.96953673 + 10 O 8.0000 3.44726778 7.24034440 3.51752758 + 11 O 8.0000 1.95434825 4.45845740 6.11798462 + 12 O 8.0000 0.64263220 5.75366423 9.56757298 + 13 O 8.0000 4.75898383 5.94513756 0.06793923 + 14 O 8.0000 1.28369645 2.06953779 2.35426241 + 15 O 8.0000 4.11791958 9.62926401 7.28124980 + 16 O 8.0000 4.62447159 0.31403152 3.58551949 + 17 O 8.0000 0.77714445 11.38477028 6.04999272 + 18 O 8.0000 0.18328012 7.64978034 5.67375275 + 19 O 8.0000 5.21833592 4.04902145 3.96175946 + 20 H 1.0000 5.67873733 9.10217361 4.88396441 + 21 H 1.0000 -0.27712129 2.59662819 4.75154779 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.314 0.624 9.636 > + a= 6.716 b= 10.974 c= 9.745 + alpha= 86.330 beta= 97.693 gamma= 89.136 + omega= 710.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:50:36 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -66739,20 +50687,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.326 0.692 9.629 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.042 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.928 beta= 97.756 gamma= 89.112 - omega= 709.9 + lattice: a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.314 0.624 9.636 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.330 beta= 97.693 gamma= 89.136 + omega= 710.1 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64161138 + madelung= 1.64065725 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -66767,83 +50715,444 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:50:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085261707E+03 -0.19112E-08 0.34044E-06 - 20 -0.2085261707E+03 -0.76017E-09 0.22837E-10 + 10 -0.2085219134E+03 -0.37157E-09 0.43782E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:50:37 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085261707E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409356273E+02 ( 0.50195E+00/electron) - hartree energy : 0.4594347978E+02 ( 0.95716E+00/electron) - exc-corr energy : -0.5248997628E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020535933E+03 ( -0.96216E+01/ion) + total energy : -0.2085219134E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401264514E+02 ( 0.50026E+00/electron) + hartree energy : 0.4607992361E+02 ( 0.96000E+00/electron) + exc-corr energy : -0.5249931963E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018355207E+03 ( -0.96112E+01/ion) - kinetic (planewave) : 0.1473948499E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440677126E+03 ( -0.30014E+01/electron) - V_nl (planewave) : -0.3253218197E+01 ( -0.67775E-01/electron) - V_Coul (planewave) : 0.9188695956E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786731585E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365372823E+00 + kinetic (planewave) : 0.1474571040E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444339585E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3290142175E+01 ( -0.68545E-01/electron) + V_Coul (planewave) : 0.9215984721E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788020535E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371550472E+00 orbital energies: - 0.7048032E+00 ( 19.179eV) - 0.6107153E+00 ( 16.619eV) - 0.5763904E+00 ( 15.685eV) - 0.5599789E+00 ( 15.238eV) - 0.5535049E+00 ( 15.062eV) - 0.5458928E+00 ( 14.855eV) - 0.5410501E+00 ( 14.723eV) - 0.5406828E+00 ( 14.713eV) - 0.5273386E+00 ( 14.350eV) - 0.5130506E+00 ( 13.961eV) - 0.5047577E+00 ( 13.735eV) - 0.4945766E+00 ( 13.458eV) - 0.4724098E+00 ( 12.855eV) - 0.4642408E+00 ( 12.633eV) - 0.4637997E+00 ( 12.621eV) - 0.4310064E+00 ( 11.728eV) - 0.4247121E+00 ( 11.557eV) - 0.4181571E+00 ( 11.379eV) - 0.4001956E+00 ( 10.890eV) - 0.3896430E+00 ( 10.603eV) - 0.3608144E+00 ( 9.818eV) - 0.3535555E+00 ( 9.621eV) - 0.3405191E+00 ( 9.266eV) - 0.3256998E+00 ( 8.863eV) - 0.3215162E+00 ( 8.749eV) - 0.3184710E+00 ( 8.666eV) - 0.3145373E+00 ( 8.559eV) - 0.2970209E+00 ( 8.082eV) - 0.2716536E+00 ( 7.392eV) - 0.2331418E+00 ( 6.344eV) - 0.2116467E+00 ( 5.759eV) - 0.2029251E+00 ( 5.522eV) - 0.1827520E+00 ( 4.973eV) - 0.1818643E+00 ( 4.949eV) - 0.1681634E+00 ( 4.576eV) - 0.1544737E+00 ( 4.203eV) - -0.5866569E-01 ( -1.596eV) - -0.9398064E-01 ( -2.557eV) - -0.1153001E+00 ( -3.138eV) - -0.1297650E+00 ( -3.531eV) - -0.1375424E+00 ( -3.743eV) - -0.1428056E+00 ( -3.886eV) - -0.1745755E+00 ( -4.750eV) - -0.2283022E+00 ( -6.212eV) - -0.2539219E+00 ( -6.910eV) - -0.2818033E+00 ( -7.668eV) - -0.3135568E+00 ( -8.532eV) - -0.3986607E+00 ( -10.848eV) + 0.7065178E+00 ( 19.225eV) + 0.6111850E+00 ( 16.631eV) + 0.5771448E+00 ( 15.705eV) + 0.5623168E+00 ( 15.302eV) + 0.5563282E+00 ( 15.139eV) + 0.5492217E+00 ( 14.945eV) + 0.5396576E+00 ( 14.685eV) + 0.5387267E+00 ( 14.660eV) + 0.5242044E+00 ( 14.264eV) + 0.5127441E+00 ( 13.953eV) + 0.5045037E+00 ( 13.728eV) + 0.4977938E+00 ( 13.546eV) + 0.4738165E+00 ( 12.893eV) + 0.4614220E+00 ( 12.556eV) + 0.4604636E+00 ( 12.530eV) + 0.4262788E+00 ( 11.600eV) + 0.4232708E+00 ( 11.518eV) + 0.4169259E+00 ( 11.345eV) + 0.4029025E+00 ( 10.964eV) + 0.3842615E+00 ( 10.456eV) + 0.3579776E+00 ( 9.741eV) + 0.3535712E+00 ( 9.621eV) + 0.3398368E+00 ( 9.248eV) + 0.3265347E+00 ( 8.886eV) + 0.3197575E+00 ( 8.701eV) + 0.3194602E+00 ( 8.693eV) + 0.3128987E+00 ( 8.514eV) + 0.2984584E+00 ( 8.122eV) + 0.2714867E+00 ( 7.388eV) + 0.2335894E+00 ( 6.356eV) + 0.2105169E+00 ( 5.729eV) + 0.2008279E+00 ( 5.465eV) + 0.1851295E+00 ( 5.038eV) + 0.1799255E+00 ( 4.896eV) + 0.1620282E+00 ( 4.409eV) + 0.1488028E+00 ( 4.049eV) + -0.6408613E-01 ( -1.744eV) + -0.9431482E-01 ( -2.566eV) + -0.1148996E+00 ( -3.127eV) + -0.1253919E+00 ( -3.412eV) + -0.1386179E+00 ( -3.772eV) + -0.1424845E+00 ( -3.877eV) + -0.1766055E+00 ( -4.806eV) + -0.2295642E+00 ( -6.247eV) + -0.2519781E+00 ( -6.857eV) + -0.2878259E+00 ( -7.832eV) + -0.3171322E+00 ( -8.630eV) + -0.4012648E+00 ( -10.919eV) - Total PSPW energy : -0.2085261707E+03 + Total PSPW energy : -0.2085219134E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00444 0.00059 0.00893 ) + 2 Si ( 0.00444 -0.00059 -0.00893 ) + 3 Si ( 0.00764 0.00360 -0.00272 ) + 4 Si ( -0.00764 -0.00360 0.00272 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00560 -0.00153 0.00206 ) + 7 Mg ( 0.00560 0.00153 -0.00206 ) + 8 O ( 0.00165 -0.00054 -0.00372 ) + 9 O ( -0.00165 0.00054 0.00372 ) + 10 O ( 0.00998 -0.00291 -0.00691 ) + 11 O ( -0.00998 0.00291 0.00691 ) + 12 O ( 0.00494 -0.00019 -0.00331 ) + 13 O ( -0.00494 0.00019 0.00331 ) + 14 O ( -0.00088 0.00388 -0.00272 ) + 15 O ( 0.00088 -0.00388 0.00272 ) + 16 O ( -0.00695 -0.00735 0.00087 ) + 17 O ( 0.00695 0.00735 -0.00087 ) + 18 O ( -0.00219 -0.00475 0.00400 ) + 19 O ( 0.00219 0.00475 -0.00400 ) + 20 H ( -0.00523 0.00385 0.00400 ) + 21 H ( 0.00523 -0.00385 -0.00400 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.361192E-01 + |F|/nion = 0.171996E-02 + max|Fatom|= 0.124809E-01 ( 0.642eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00765 -0.00909 0.01741 ) + ( -0.01813 0.00684 -0.02444 ) + ( 0.02493 -0.02167 -0.00028 ) + =================================================== + |S| = 0.50083E-01 + pressure = -.361E-03 au + = -.106E+00 Mbar + = -.106E+02 GPa + = -.105E+06 atm + + + dE/da = -0.00792 + dE/db = 0.00684 + dE/dc = -0.00418 + dE/dalpha = 0.24004 + dE/dbeta = -0.16781 + dE/dgamma = 0.13216 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222174E+00 + main loop : 0.553631E+01 + epilogue : 0.366840E-01 + total : 0.579516E+01 + cputime/step: 0.138408E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.333488E-01 0.833720E-02 + dot products : 0.332531E+00 0.831328E-01 + geodesic : 0.441318E-01 0.110329E-01 + ffm_dgemm : 0.132532E-01 0.331330E-02 + fmf_dgemm : 0.409539E-01 0.102385E-01 + m_diagonalize : 0.241709E-02 0.604272E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141449E-01 0.353622E-02 + local pseudopotentials : 0.434756E-02 0.108689E-02 + non-local pseudopotentials : 0.545512E+00 0.136378E+00 + hartree potentials : 0.635862E-03 0.158966E-03 + ion-ion interaction : 0.124312E+01 0.310781E+00 + structure factors : 0.308001E-01 0.770003E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.443966E-01 0.110992E-01 + queue fft : 0.181545E+00 0.453863E-01 + queue fft (serial) : 0.100353E+00 0.250883E-01 + queue fft (message passing): 0.655711E-01 0.163928E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:50:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 46 -208.52191341 -6.9D-05 0.24004 0.05549 0.00004 0.00021 2546.5 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:50:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991709960305 48.00000000000000 8.2900396947138688E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.105 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.329 0.655 9.631 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.040 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.720 b= 10.968 c= 9.745 + alpha= 86.144 beta= 97.779 gamma= 89.106 + omega= 709.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132288 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:50:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085183572E+03 -0.12799E-04 0.24918E-02 + 20 -0.2085183808E+03 -0.19325E-06 0.59470E-06 + 30 -0.2085183813E+03 -0.57827E-08 0.15810E-07 + 40 -0.2085183813E+03 -0.89106E-09 0.25655E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:50:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085183813E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2404358940E+02 ( 0.50091E+00/electron) + hartree energy : 0.4601069287E+02 ( 0.95856E+00/electron) + exc-corr energy : -0.5250015279E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019320539E+03 ( -0.96158E+01/ion) + + kinetic (planewave) : 0.1474505324E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442679960E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3279403922E+01 ( -0.68321E-01/electron) + V_Coul (planewave) : 0.9202138574E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6788092882E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8369379276E+00 + + orbital energies: + 0.7061964E+00 ( 19.217eV) + 0.6118758E+00 ( 16.650eV) + 0.5771381E+00 ( 15.705eV) + 0.5620402E+00 ( 15.294eV) + 0.5559276E+00 ( 15.128eV) + 0.5490977E+00 ( 14.942eV) + 0.5397635E+00 ( 14.688eV) + 0.5394935E+00 ( 14.680eV) + 0.5250268E+00 ( 14.287eV) + 0.5131631E+00 ( 13.964eV) + 0.5045063E+00 ( 13.728eV) + 0.4968686E+00 ( 13.521eV) + 0.4733757E+00 ( 12.881eV) + 0.4627210E+00 ( 12.591eV) + 0.4610317E+00 ( 12.545eV) + 0.4273336E+00 ( 11.628eV) + 0.4237320E+00 ( 11.530eV) + 0.4174965E+00 ( 11.361eV) + 0.4021861E+00 ( 10.944eV) + 0.3853375E+00 ( 10.486eV) + 0.3586110E+00 ( 9.758eV) + 0.3529730E+00 ( 9.605eV) + 0.3402804E+00 ( 9.260eV) + 0.3267750E+00 ( 8.892eV) + 0.3202420E+00 ( 8.714eV) + 0.3194525E+00 ( 8.693eV) + 0.3135911E+00 ( 8.533eV) + 0.2982582E+00 ( 8.116eV) + 0.2716511E+00 ( 7.392eV) + 0.2340546E+00 ( 6.369eV) + 0.2111760E+00 ( 5.746eV) + 0.2016267E+00 ( 5.487eV) + 0.1850464E+00 ( 5.035eV) + 0.1809368E+00 ( 4.924eV) + 0.1632096E+00 ( 4.441eV) + 0.1496489E+00 ( 4.072eV) + -0.6303603E-01 ( -1.715eV) + -0.9423020E-01 ( -2.564eV) + -0.1144990E+00 ( -3.116eV) + -0.1267179E+00 ( -3.448eV) + -0.1381792E+00 ( -3.760eV) + -0.1426480E+00 ( -3.882eV) + -0.1762410E+00 ( -4.796eV) + -0.2293520E+00 ( -6.241eV) + -0.2520892E+00 ( -6.860eV) + -0.2860070E+00 ( -7.783eV) + -0.3165268E+00 ( -8.613eV) + -0.4005241E+00 ( -10.899eV) + + Total PSPW energy : -0.2085183813E+03 === Spin Contamination === @@ -66879,44 +51188,1399 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.220789E+00 - main loop : 0.438345E+01 - epilogue : 0.387452E-01 - total : 0.464299E+01 - cputime/step: 0.156552E+00 ( 28 evalulations, 12 linesearches) + prologue : 0.306103E+01 + main loop : 0.134094E+02 + epilogue : 0.382240E-01 + total : 0.165087E+02 + cputime/step: 0.157758E+00 ( 85 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.356290E-01 0.127247E-02 - dot products : 0.771391E+00 0.275497E-01 - geodesic : 0.705058E+00 0.251807E-01 - ffm_dgemm : 0.146790E+00 0.524249E-02 - fmf_dgemm : 0.556980E+00 0.198921E-01 - m_diagonalize : 0.149043E-01 0.532295E-03 + FFTs : 0.104965E+00 0.123488E-02 + dot products : 0.265141E+01 0.311930E-01 + geodesic : 0.237072E+01 0.278908E-01 + ffm_dgemm : 0.427558E+00 0.503009E-02 + fmf_dgemm : 0.186953E+01 0.219944E-01 + m_diagonalize : 0.426095E-01 0.501288E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.990584E-01 0.353780E-02 - local pseudopotentials : 0.576019E-03 0.205721E-04 - non-local pseudopotentials : 0.101438E+01 0.362278E-01 - hartree potentials : 0.383687E-02 0.137031E-03 - ion-ion interaction : 0.590991E+00 0.211068E-01 - structure factors : 0.399456E-01 0.142663E-02 - phase factors : 0.638962E-04 0.228201E-05 - masking and packing : 0.148254E+00 0.529479E-02 - queue fft : 0.130170E+01 0.464892E-01 - queue fft (serial) : 0.711028E+00 0.253939E-01 - queue fft (message passing): 0.487664E+00 0.174166E-01 + exchange correlation : 0.299352E+00 0.352179E-02 + local pseudopotentials : 0.565052E-03 0.664767E-05 + non-local pseudopotentials : 0.352647E+01 0.414878E-01 + hartree potentials : 0.136058E-01 0.160069E-03 + ion-ion interaction : 0.118338E+01 0.139222E-01 + structure factors : 0.991364E-01 0.116631E-02 + phase factors : 0.600815E-04 0.706841E-06 + masking and packing : 0.380902E+00 0.448120E-02 + queue fft : 0.400132E+01 0.470744E-01 + queue fft (serial) : 0.213503E+01 0.251180E-01 + queue fft (message passing): 0.152078E+01 0.178915E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:43:11 2011 <<< -warning: line search wanted E= -208.527834 found E= -208.526323 Giving up search, set alpha= 0.03 + >>> JOB COMPLETED AT Thu Apr 7 07:50:58 2011 <<< + Line search: + step= 0.90 grad=-2.4D-03 hess= 7.1D-03 energy= -208.518381 mode=bracket + new step= 0.17 predicted energy= -208.522122 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:50:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.317 0.630 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.039 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.973 c= 9.745 + alpha= 86.294 beta= 97.709 gamma= 89.131 + omega= 710.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64078413 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085167965E+03 -0.81687E-05 0.16263E-02 + 20 -0.2085168116E+03 -0.12240E-06 0.36200E-06 + 30 -0.2085168119E+03 -0.39509E-08 0.11357E-07 + 40 -0.2085168119E+03 -0.83827E-09 0.20592E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085168119E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2401895635E+02 ( 0.50039E+00/electron) + hartree energy : 0.4606211958E+02 ( 0.95963E+00/electron) + exc-corr energy : -0.5249850854E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018541928E+03 ( -0.96121E+01/ion) + + kinetic (planewave) : 0.1474421734E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1443887267E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3279676838E+01 ( -0.68327E-01/electron) + V_Coul (planewave) : 0.9212423916E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6787905273E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8370957522E+00 + + orbital energies: + 0.7064545E+00 ( 19.224eV) + 0.6114934E+00 ( 16.640eV) + 0.5771939E+00 ( 15.706eV) + 0.5622787E+00 ( 15.301eV) + 0.5563434E+00 ( 15.139eV) + 0.5491138E+00 ( 14.942eV) + 0.5396385E+00 ( 14.684eV) + 0.5391690E+00 ( 14.672eV) + 0.5243322E+00 ( 14.268eV) + 0.5128017E+00 ( 13.954eV) + 0.5045494E+00 ( 13.730eV) + 0.4975586E+00 ( 13.539eV) + 0.4736053E+00 ( 12.888eV) + 0.4616849E+00 ( 12.563eV) + 0.4606087E+00 ( 12.534eV) + 0.4265327E+00 ( 11.607eV) + 0.4233670E+00 ( 11.520eV) + 0.4170807E+00 ( 11.349eV) + 0.4028557E+00 ( 10.962eV) + 0.3844173E+00 ( 10.461eV) + 0.3581098E+00 ( 9.745eV) + 0.3534912E+00 ( 9.619eV) + 0.3398979E+00 ( 9.249eV) + 0.3265199E+00 ( 8.885eV) + 0.3198525E+00 ( 8.704eV) + 0.3194965E+00 ( 8.694eV) + 0.3130113E+00 ( 8.518eV) + 0.2983922E+00 ( 8.120eV) + 0.2715777E+00 ( 7.390eV) + 0.2336683E+00 ( 6.358eV) + 0.2106270E+00 ( 5.731eV) + 0.2009617E+00 ( 5.468eV) + 0.1851667E+00 ( 5.039eV) + 0.1801229E+00 ( 4.901eV) + 0.1622779E+00 ( 4.416eV) + 0.1490198E+00 ( 4.055eV) + -0.6388126E-01 ( -1.738eV) + -0.9437461E-01 ( -2.568eV) + -0.1148692E+00 ( -3.126eV) + -0.1257299E+00 ( -3.421eV) + -0.1385760E+00 ( -3.771eV) + -0.1425681E+00 ( -3.880eV) + -0.1765336E+00 ( -4.804eV) + -0.2295572E+00 ( -6.247eV) + -0.2520800E+00 ( -6.860eV) + -0.2874808E+00 ( -7.823eV) + -0.3170050E+00 ( -8.626eV) + -0.4011388E+00 ( -10.916eV) + + Total PSPW energy : -0.2085168119E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305371E+01 + main loop : 0.122540E+02 + epilogue : 0.366950E-01 + total : 0.153444E+02 + cputime/step: 0.155114E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.978920E-01 0.123914E-02 + dot products : 0.233154E+01 0.295132E-01 + geodesic : 0.223023E+01 0.282308E-01 + ffm_dgemm : 0.414224E+00 0.524334E-02 + fmf_dgemm : 0.175905E+01 0.222664E-01 + m_diagonalize : 0.411379E-01 0.520733E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278277E+00 0.352249E-02 + local pseudopotentials : 0.572920E-03 0.725215E-05 + non-local pseudopotentials : 0.306192E+01 0.387585E-01 + hartree potentials : 0.122020E-01 0.154456E-03 + ion-ion interaction : 0.118249E+01 0.149682E-01 + structure factors : 0.927358E-01 0.117387E-02 + phase factors : 0.562668E-04 0.712238E-06 + masking and packing : 0.348590E+00 0.441253E-02 + queue fft : 0.363849E+01 0.460569E-01 + queue fft (serial) : 0.198339E+01 0.251062E-01 + queue fft (message passing): 0.134712E+01 0.170522E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.315 0.625 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.974 c= 9.745 + alpha= 86.321 beta= 97.697 gamma= 89.135 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64068895 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085189879E+03 -0.40140E-06 0.55204E-04 + 20 -0.2085189886E+03 -0.67378E-08 0.19747E-07 + 30 -0.2085189887E+03 -0.90868E-09 0.43847E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085189887E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2401453238E+02 ( 0.50030E+00/electron) + hartree energy : 0.4607402139E+02 ( 0.95988E+00/electron) + exc-corr energy : -0.5249881055E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018401983E+03 ( -0.96114E+01/ion) + + kinetic (planewave) : 0.1474488314E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1444181195E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3284713125E+01 ( -0.68432E-01/electron) + V_Coul (planewave) : 0.9214804277E+02 ( 0.19198E+01/electron) + V_xc. (planewave) : -0.6787950917E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371331116E+00 + + orbital energies: + 0.7065007E+00 ( 19.225eV) + 0.6114145E+00 ( 16.638eV) + 0.5771988E+00 ( 15.707eV) + 0.5623360E+00 ( 15.302eV) + 0.5563972E+00 ( 15.140eV) + 0.5491573E+00 ( 14.943eV) + 0.5396503E+00 ( 14.685eV) + 0.5388426E+00 ( 14.663eV) + 0.5241998E+00 ( 14.264eV) + 0.5128027E+00 ( 13.954eV) + 0.5045438E+00 ( 13.729eV) + 0.4976845E+00 ( 13.543eV) + 0.4737337E+00 ( 12.891eV) + 0.4614955E+00 ( 12.558eV) + 0.4604795E+00 ( 12.530eV) + 0.4263548E+00 ( 11.602eV) + 0.4232892E+00 ( 11.518eV) + 0.4169626E+00 ( 11.346eV) + 0.4029200E+00 ( 10.964eV) + 0.3842860E+00 ( 10.457eV) + 0.3580312E+00 ( 9.743eV) + 0.3535405E+00 ( 9.620eV) + 0.3398691E+00 ( 9.248eV) + 0.3264926E+00 ( 8.884eV) + 0.3197864E+00 ( 8.702eV) + 0.3194437E+00 ( 8.693eV) + 0.3129204E+00 ( 8.515eV) + 0.2984252E+00 ( 8.121eV) + 0.2715243E+00 ( 7.389eV) + 0.2336321E+00 ( 6.358eV) + 0.2105624E+00 ( 5.730eV) + 0.2008676E+00 ( 5.466eV) + 0.1851462E+00 ( 5.038eV) + 0.1799711E+00 ( 4.897eV) + 0.1620871E+00 ( 4.411eV) + 0.1489008E+00 ( 4.052eV) + -0.6402183E-01 ( -1.742eV) + -0.9435243E-01 ( -2.567eV) + -0.1149097E+00 ( -3.127eV) + -0.1255107E+00 ( -3.415eV) + -0.1386235E+00 ( -3.772eV) + -0.1425169E+00 ( -3.878eV) + -0.1765915E+00 ( -4.805eV) + -0.2295723E+00 ( -6.247eV) + -0.2520289E+00 ( -6.858eV) + -0.2877353E+00 ( -7.830eV) + -0.3170887E+00 ( -8.628eV) + -0.4012319E+00 ( -10.918eV) + + Total PSPW energy : -0.2085189887E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304624E+01 + main loop : 0.931508E+01 + epilogue : 0.383339E-01 + total : 0.123997E+02 + cputime/step: 0.160605E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.728605E-01 0.125622E-02 + dot products : 0.179489E+01 0.309464E-01 + geodesic : 0.176660E+01 0.304586E-01 + ffm_dgemm : 0.307821E+00 0.530726E-02 + fmf_dgemm : 0.135433E+01 0.233506E-01 + m_diagonalize : 0.313458E-01 0.540446E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204035E+00 0.351784E-02 + local pseudopotentials : 0.600100E-03 0.103465E-04 + non-local pseudopotentials : 0.234847E+01 0.404908E-01 + hartree potentials : 0.899434E-02 0.155075E-03 + ion-ion interaction : 0.887692E+00 0.153050E-01 + structure factors : 0.704200E-01 0.121414E-02 + phase factors : 0.810623E-04 0.139763E-05 + masking and packing : 0.257850E+00 0.444568E-02 + queue fft : 0.267782E+01 0.461693E-01 + queue fft (serial) : 0.145621E+01 0.251070E-01 + queue fft (message passing): 0.992451E+00 0.171112E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.715 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.313 0.622 9.636 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.339 beta= 97.689 gamma= 89.138 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64062555 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085218077E+03 -0.21606E-06 0.25790E-04 + 20 -0.2085218081E+03 -0.72864E-08 0.15978E-07 + 30 -0.2085218081E+03 -0.98281E-09 0.37624E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085218081E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401119130E+02 ( 0.50023E+00/electron) + hartree energy : 0.4608303912E+02 ( 0.96006E+00/electron) + exc-corr energy : -0.5249923682E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018308367E+03 ( -0.96110E+01/ion) + + kinetic (planewave) : 0.1474567044E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444413020E+03 ( -0.30092E+01/electron) + V_nl (planewave) : -0.3290176080E+01 ( -0.68545E-01/electron) + V_Coul (planewave) : 0.9216607823E+02 ( 0.19201E+01/electron) + V_xc. (planewave) : -0.6788011321E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371644653E+00 + + orbital energies: + 0.7065332E+00 ( 19.226eV) + 0.6111642E+00 ( 16.631eV) + 0.5771491E+00 ( 15.705eV) + 0.5623328E+00 ( 15.302eV) + 0.5563538E+00 ( 15.139eV) + 0.5492223E+00 ( 14.945eV) + 0.5396665E+00 ( 14.685eV) + 0.5386920E+00 ( 14.659eV) + 0.5241642E+00 ( 14.263eV) + 0.5127220E+00 ( 13.952eV) + 0.5045071E+00 ( 13.728eV) + 0.4978342E+00 ( 13.547eV) + 0.4738362E+00 ( 12.894eV) + 0.4613565E+00 ( 12.554eV) + 0.4604393E+00 ( 12.529eV) + 0.4262291E+00 ( 11.598eV) + 0.4232502E+00 ( 11.517eV) + 0.4169015E+00 ( 11.345eV) + 0.4029411E+00 ( 10.965eV) + 0.3842094E+00 ( 10.455eV) + 0.3579454E+00 ( 9.740eV) + 0.3536019E+00 ( 9.622eV) + 0.3398148E+00 ( 9.247eV) + 0.3265198E+00 ( 8.885eV) + 0.3197342E+00 ( 8.700eV) + 0.3194622E+00 ( 8.693eV) + 0.3128639E+00 ( 8.514eV) + 0.2984664E+00 ( 8.122eV) + 0.2714821E+00 ( 7.387eV) + 0.2335674E+00 ( 6.356eV) + 0.2104842E+00 ( 5.728eV) + 0.2007891E+00 ( 5.464eV) + 0.1851345E+00 ( 5.038eV) + 0.1798788E+00 ( 4.895eV) + 0.1619718E+00 ( 4.408eV) + 0.1487651E+00 ( 4.048eV) + -0.6413527E-01 ( -1.745eV) + -0.9432297E-01 ( -2.567eV) + -0.1149216E+00 ( -3.127eV) + -0.1253333E+00 ( -3.411eV) + -0.1386397E+00 ( -3.773eV) + -0.1424818E+00 ( -3.877eV) + -0.1766240E+00 ( -4.806eV) + -0.2295754E+00 ( -6.247eV) + -0.2519773E+00 ( -6.857eV) + -0.2879154E+00 ( -7.835eV) + -0.3171618E+00 ( -8.630eV) + -0.4013022E+00 ( -10.920eV) + + Total PSPW energy : -0.2085218081E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304643E+01 + main loop : 0.101141E+02 + epilogue : 0.367420E-01 + total : 0.131972E+02 + cputime/step: 0.158032E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.803092E-01 0.125483E-02 + dot products : 0.201397E+01 0.314682E-01 + geodesic : 0.195131E+01 0.304892E-01 + ffm_dgemm : 0.332731E+00 0.519892E-02 + fmf_dgemm : 0.142288E+01 0.222324E-01 + m_diagonalize : 0.333610E-01 0.521265E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225609E+00 0.352513E-02 + local pseudopotentials : 0.576019E-03 0.900030E-05 + non-local pseudopotentials : 0.255514E+01 0.399240E-01 + hartree potentials : 0.100238E-01 0.156622E-03 + ion-ion interaction : 0.887033E+00 0.138599E-01 + structure factors : 0.742502E-01 0.116016E-02 + phase factors : 0.710487E-04 0.111014E-05 + masking and packing : 0.284331E+00 0.444267E-02 + queue fft : 0.294575E+01 0.460274E-01 + queue fft (serial) : 0.159868E+01 0.249794E-01 + queue fft (message passing): 0.109522E+01 0.171128E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995800145044 48.00000000000000 4.1998549562549670E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.315 0.625 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.974 c= 9.745 + alpha= 86.321 beta= 97.697 gamma= 89.135 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64068895 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085189890E+03 -0.16653E-06 0.24469E-04 + 20 -0.2085189893E+03 -0.52067E-08 0.11937E-07 + 30 -0.2085189894E+03 -0.86879E-09 0.24039E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085189894E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2401453068E+02 ( 0.50030E+00/electron) + hartree energy : 0.4607372379E+02 ( 0.95987E+00/electron) + exc-corr energy : -0.5249879697E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018404891E+03 ( -0.96115E+01/ion) + + kinetic (planewave) : 0.1474487837E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1444174830E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3284727693E+01 ( -0.68432E-01/electron) + V_Coul (planewave) : 0.9214744758E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6787948986E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371330704E+00 + + orbital energies: + 0.7065029E+00 ( 19.225eV) + 0.6114112E+00 ( 16.637eV) + 0.5771969E+00 ( 15.706eV) + 0.5623346E+00 ( 15.302eV) + 0.5563992E+00 ( 15.141eV) + 0.5491557E+00 ( 14.943eV) + 0.5396522E+00 ( 14.685eV) + 0.5388447E+00 ( 14.663eV) + 0.5242012E+00 ( 14.264eV) + 0.5128007E+00 ( 13.954eV) + 0.5045435E+00 ( 13.729eV) + 0.4976831E+00 ( 13.543eV) + 0.4737329E+00 ( 12.891eV) + 0.4614963E+00 ( 12.558eV) + 0.4604780E+00 ( 12.530eV) + 0.4263524E+00 ( 11.602eV) + 0.4232887E+00 ( 11.518eV) + 0.4169617E+00 ( 11.346eV) + 0.4029198E+00 ( 10.964eV) + 0.3842870E+00 ( 10.457eV) + 0.3580332E+00 ( 9.743eV) + 0.3535442E+00 ( 9.621eV) + 0.3398679E+00 ( 9.248eV) + 0.3264928E+00 ( 8.884eV) + 0.3197852E+00 ( 8.702eV) + 0.3194452E+00 ( 8.693eV) + 0.3129196E+00 ( 8.515eV) + 0.2984273E+00 ( 8.121eV) + 0.2715249E+00 ( 7.389eV) + 0.2336325E+00 ( 6.358eV) + 0.2105619E+00 ( 5.730eV) + 0.2008656E+00 ( 5.466eV) + 0.1851455E+00 ( 5.038eV) + 0.1799702E+00 ( 4.897eV) + 0.1620876E+00 ( 4.411eV) + 0.1489003E+00 ( 4.052eV) + -0.6402087E-01 ( -1.742eV) + -0.9435100E-01 ( -2.567eV) + -0.1149106E+00 ( -3.127eV) + -0.1255104E+00 ( -3.415eV) + -0.1386239E+00 ( -3.772eV) + -0.1425185E+00 ( -3.878eV) + -0.1765913E+00 ( -4.805eV) + -0.2295713E+00 ( -6.247eV) + -0.2520309E+00 ( -6.858eV) + -0.2877325E+00 ( -7.830eV) + -0.3170879E+00 ( -8.628eV) + -0.4012322E+00 ( -10.918eV) + + Total PSPW energy : -0.2085189894E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305676E+01 + main loop : 0.982806E+01 + epilogue : 0.401661E-01 + total : 0.129250E+02 + cputime/step: 0.158517E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.783250E-01 0.126331E-02 + dot products : 0.189007E+01 0.304850E-01 + geodesic : 0.175233E+01 0.282634E-01 + ffm_dgemm : 0.322265E+00 0.519782E-02 + fmf_dgemm : 0.142894E+01 0.230474E-01 + m_diagonalize : 0.323598E-01 0.521933E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218305E+00 0.352105E-02 + local pseudopotentials : 0.561953E-03 0.906375E-05 + non-local pseudopotentials : 0.255557E+01 0.412189E-01 + hartree potentials : 0.964618E-02 0.155584E-03 + ion-ion interaction : 0.887426E+00 0.143133E-01 + structure factors : 0.732403E-01 0.118129E-02 + phase factors : 0.629425E-04 0.101520E-05 + masking and packing : 0.283140E+00 0.456677E-02 + queue fft : 0.290711E+01 0.468889E-01 + queue fft (serial) : 0.156969E+01 0.253175E-01 + queue fft (message passing): 0.108916E+01 0.175671E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.315 0.625 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.974 c= 9.745 + alpha= 86.321 beta= 97.697 gamma= 89.135 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64068895 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085189907E+03 -0.10298E-08 0.26628E-06 + 20 -0.2085189907E+03 -0.69163E-09 0.43847E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085189907E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2401456428E+02 ( 0.50030E+00/electron) + hartree energy : 0.4607316596E+02 ( 0.95986E+00/electron) + exc-corr energy : -0.5249877025E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018410706E+03 ( -0.96115E+01/ion) + + kinetic (planewave) : 0.1474486360E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1444162779E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3284673950E+01 ( -0.68431E-01/electron) + V_Coul (planewave) : 0.9214633192E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6787945183E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371326794E+00 + + orbital energies: + 0.7065039E+00 ( 19.225eV) + 0.6114045E+00 ( 16.637eV) + 0.5771952E+00 ( 15.706eV) + 0.5623314E+00 ( 15.302eV) + 0.5564014E+00 ( 15.141eV) + 0.5491510E+00 ( 14.943eV) + 0.5396558E+00 ( 14.685eV) + 0.5388488E+00 ( 14.663eV) + 0.5242050E+00 ( 14.264eV) + 0.5127976E+00 ( 13.954eV) + 0.5045435E+00 ( 13.729eV) + 0.4976803E+00 ( 13.543eV) + 0.4737304E+00 ( 12.891eV) + 0.4614992E+00 ( 12.558eV) + 0.4604771E+00 ( 12.530eV) + 0.4263484E+00 ( 11.602eV) + 0.4232890E+00 ( 11.518eV) + 0.4169600E+00 ( 11.346eV) + 0.4029179E+00 ( 10.964eV) + 0.3842893E+00 ( 10.457eV) + 0.3580388E+00 ( 9.743eV) + 0.3535524E+00 ( 9.621eV) + 0.3398666E+00 ( 9.248eV) + 0.3264913E+00 ( 8.884eV) + 0.3197843E+00 ( 8.702eV) + 0.3194495E+00 ( 8.693eV) + 0.3129178E+00 ( 8.515eV) + 0.2984318E+00 ( 8.121eV) + 0.2715264E+00 ( 7.389eV) + 0.2336318E+00 ( 6.357eV) + 0.2105625E+00 ( 5.730eV) + 0.2008633E+00 ( 5.466eV) + 0.1851436E+00 ( 5.038eV) + 0.1799698E+00 ( 4.897eV) + 0.1620909E+00 ( 4.411eV) + 0.1489019E+00 ( 4.052eV) + -0.6401727E-01 ( -1.742eV) + -0.9435095E-01 ( -2.567eV) + -0.1149105E+00 ( -3.127eV) + -0.1255123E+00 ( -3.415eV) + -0.1386230E+00 ( -3.772eV) + -0.1425223E+00 ( -3.878eV) + -0.1765886E+00 ( -4.805eV) + -0.2295686E+00 ( -6.247eV) + -0.2520358E+00 ( -6.858eV) + -0.2877250E+00 ( -7.829eV) + -0.3170848E+00 ( -8.628eV) + -0.4012312E+00 ( -10.918eV) + + Total PSPW energy : -0.2085189907E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225385E+00 + main loop : 0.458008E+01 + epilogue : 0.366509E-01 + total : 0.484212E+01 + cputime/step: 0.169633E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.358129E-01 0.132640E-02 + dot products : 0.867445E+00 0.321276E-01 + geodesic : 0.718316E+00 0.266043E-01 + ffm_dgemm : 0.131509E+00 0.487071E-02 + fmf_dgemm : 0.574636E+00 0.212828E-01 + m_diagonalize : 0.135643E-01 0.502383E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.950658E-01 0.352096E-02 + local pseudopotentials : 0.598192E-03 0.221553E-04 + non-local pseudopotentials : 0.121905E+01 0.451501E-01 + hartree potentials : 0.414515E-02 0.153524E-03 + ion-ion interaction : 0.593091E+00 0.219663E-01 + structure factors : 0.413163E-01 0.153023E-02 + phase factors : 0.669956E-04 0.248132E-05 + masking and packing : 0.129577E+00 0.479916E-02 + queue fft : 0.125471E+01 0.464706E-01 + queue fft (serial) : 0.681111E+00 0.252263E-01 + queue fft (message passing): 0.467214E+00 0.173042E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:57 2011 <<< +warning: line search wanted E= -208.522122 found E= -208.516812 Giving up search, set alpha= 0.02 -------- - Step 57 + Step 47 -------- @@ -66927,39 +52591,3107 @@ warning: line search wanted E= -208.527834 found E= -208.526323 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00987419 5.47738992 3.04968191 - 2 Si 14.0000 4.38574781 6.28752106 6.57960882 - 3 Si 14.0000 1.99253172 9.99866916 3.33401525 - 4 Si 14.0000 3.40309028 1.76624182 6.29527548 + 1 Si 14.0000 1.00411901 5.44991889 3.01913665 + 2 Si 14.0000 4.39721573 6.24959221 6.61627801 + 3 Si 14.0000 1.97620137 9.98316390 3.35430981 + 4 Si 14.0000 3.42513338 1.71634720 6.28110485 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.29199372 9.12877199 8.76361440 - 7 Mg 12.0000 4.10362827 2.63613899 0.86567634 - 8 O 8.0000 0.11712425 8.30787578 1.66397702 - 9 O 8.0000 5.27849775 3.45703520 7.96531372 - 10 O 8.0000 3.50178097 7.23957426 3.48619118 - 11 O 8.0000 1.89384103 4.52533672 6.14309956 - 12 O 8.0000 0.64260021 5.80262233 9.56652009 - 13 O 8.0000 4.75302178 5.96228866 0.06277064 - 14 O 8.0000 1.27786285 2.07736034 2.33663229 - 15 O 8.0000 4.11775915 9.68755065 7.29265844 - 16 O 8.0000 4.62619552 11.29318593 3.59161140 - 17 O 8.0000 0.76942648 0.47172506 6.03767934 - 18 O 8.0000 0.14358250 7.69341989 5.66200348 - 19 O 8.0000 5.25203950 4.07149110 3.96728726 - 20 H 1.0000 5.60958048 9.23279717 4.86998955 - 21 H 1.0000 -0.21395848 2.53211382 4.75930119 + 6 Mg 12.0000 1.31940999 9.07591078 8.76966161 + 7 Mg 12.0000 4.08192476 2.62360031 0.86575305 + 8 O 8.0000 0.10511028 8.30091108 1.66604198 + 9 O 8.0000 5.29622447 3.39860001 7.96937268 + 10 O 8.0000 3.44747292 7.24050787 3.51738149 + 11 O 8.0000 1.95386183 4.45900323 6.11803316 + 12 O 8.0000 0.64238786 5.75433002 9.56741886 + 13 O 8.0000 4.75894689 5.94518107 0.06799580 + 14 O 8.0000 1.28366795 2.06969375 2.35410260 + 15 O 8.0000 4.11766679 9.62981734 7.28131206 + 16 O 8.0000 4.62429791 0.31428850 3.58554545 + 17 O 8.0000 0.77703684 11.38522259 6.04986921 + 18 O 8.0000 0.18303686 7.65020137 5.67378070 + 19 O 8.0000 5.21829788 4.04930973 3.96163396 + 20 H 1.0000 5.67827242 9.10283430 4.88390041 + 21 H 1.0000 -0.27693767 2.59667679 4.75151425 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.326 0.692 9.629 > - a= 6.722 b= 10.969 c= 9.745 - alpha= 85.929 beta= 97.754 gamma= 89.113 - omega= 709.9 + a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.314 0.625 9.635 > + a= 6.716 b= 10.974 c= 9.745 + alpha= 86.326 beta= 97.695 gamma= 89.136 + omega= 710.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.314 0.625 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.326 beta= 97.695 gamma= 89.136 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64067310 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:52:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219653E+03 -0.66148E-07 0.47000E-05 + 20 -0.2085219655E+03 -0.43138E-08 0.62829E-08 + 30 -0.2085219655E+03 -0.81599E-09 0.15248E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:52:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219655E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401336835E+02 ( 0.50028E+00/electron) + hartree energy : 0.4607836431E+02 ( 0.95997E+00/electron) + exc-corr energy : -0.5249936243E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018378603E+03 ( -0.96113E+01/ion) + + kinetic (planewave) : 0.1474573144E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444302899E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3290131607E+01 ( -0.68544E-01/electron) + V_Coul (planewave) : 0.9215672863E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788025317E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371503750E+00 + + orbital energies: + 0.7065105E+00 ( 19.225eV) + 0.6111955E+00 ( 16.632eV) + 0.5771424E+00 ( 15.705eV) + 0.5623089E+00 ( 15.301eV) + 0.5563156E+00 ( 15.138eV) + 0.5492217E+00 ( 14.945eV) + 0.5396530E+00 ( 14.685eV) + 0.5387440E+00 ( 14.660eV) + 0.5242243E+00 ( 14.265eV) + 0.5127550E+00 ( 13.953eV) + 0.5045019E+00 ( 13.728eV) + 0.4977735E+00 ( 13.545eV) + 0.4738069E+00 ( 12.893eV) + 0.4614545E+00 ( 12.557eV) + 0.4604756E+00 ( 12.530eV) + 0.4263036E+00 ( 11.600eV) + 0.4232811E+00 ( 11.518eV) + 0.4169382E+00 ( 11.346eV) + 0.4028832E+00 ( 10.963eV) + 0.3842874E+00 ( 10.457eV) + 0.3579935E+00 ( 9.742eV) + 0.3535558E+00 ( 9.621eV) + 0.3398477E+00 ( 9.248eV) + 0.3265423E+00 ( 8.886eV) + 0.3197690E+00 ( 8.701eV) + 0.3194591E+00 ( 8.693eV) + 0.3129160E+00 ( 8.515eV) + 0.2984544E+00 ( 8.121eV) + 0.2714891E+00 ( 7.388eV) + 0.2336007E+00 ( 6.357eV) + 0.2105332E+00 ( 5.729eV) + 0.2008472E+00 ( 5.465eV) + 0.1851271E+00 ( 5.038eV) + 0.1799489E+00 ( 4.897eV) + 0.1620561E+00 ( 4.410eV) + 0.1488212E+00 ( 4.050eV) + -0.6406200E-01 ( -1.743eV) + -0.9431065E-01 ( -2.566eV) + -0.1148887E+00 ( -3.126eV) + -0.1254210E+00 ( -3.413eV) + -0.1386071E+00 ( -3.772eV) + -0.1424858E+00 ( -3.877eV) + -0.1765964E+00 ( -4.805eV) + -0.2295587E+00 ( -6.247eV) + -0.2519782E+00 ( -6.857eV) + -0.2877813E+00 ( -7.831eV) + -0.3171178E+00 ( -8.629eV) + -0.4012463E+00 ( -10.919eV) + + Total PSPW energy : -0.2085219655E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00441 0.00059 0.00892 ) + 2 Si ( 0.00441 -0.00059 -0.00892 ) + 3 Si ( 0.00755 0.00349 -0.00269 ) + 4 Si ( -0.00755 -0.00349 0.00269 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00558 -0.00153 0.00203 ) + 7 Mg ( 0.00558 0.00153 -0.00203 ) + 8 O ( 0.00161 -0.00051 -0.00376 ) + 9 O ( -0.00161 0.00051 0.00376 ) + 10 O ( 0.00988 -0.00288 -0.00692 ) + 11 O ( -0.00988 0.00288 0.00692 ) + 12 O ( 0.00489 -0.00017 -0.00324 ) + 13 O ( -0.00489 0.00017 0.00324 ) + 14 O ( -0.00091 0.00390 -0.00268 ) + 15 O ( 0.00091 -0.00390 0.00268 ) + 16 O ( -0.00683 -0.00726 0.00086 ) + 17 O ( 0.00683 0.00726 -0.00086 ) + 18 O ( -0.00220 -0.00467 0.00395 ) + 19 O ( 0.00220 0.00467 -0.00395 ) + 20 H ( -0.00519 0.00385 0.00399 ) + 21 H ( 0.00519 -0.00385 -0.00399 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.358322E-01 + |F|/nion = 0.170629E-02 + max|Fatom|= 0.124020E-01 ( 0.638eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00760 -0.00906 0.01733 ) + ( -0.01807 0.00680 -0.02432 ) + ( 0.02480 -0.02156 -0.00031 ) + =================================================== + |S| = 0.49841E-01 + pressure = -.368E-03 au + = -.108E+00 Mbar + = -.108E+02 GPa + = -.107E+06 atm + + + dE/da = -0.00787 + dE/db = 0.00680 + dE/dc = -0.00420 + dE/dalpha = 0.23881 + dE/dbeta = -0.16693 + dE/dgamma = 0.13171 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304505E+01 + main loop : 0.145203E+02 + epilogue : 0.372550E-01 + total : 0.176026E+02 + cputime/step: 0.234199E+00 ( 62 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.107005E+00 0.172588E-02 + dot products : 0.219463E+01 0.353972E-01 + geodesic : 0.182142E+01 0.293778E-01 + ffm_dgemm : 0.312194E+00 0.503538E-02 + fmf_dgemm : 0.135704E+01 0.218877E-01 + m_diagonalize : 0.310163E-01 0.500264E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218536E+00 0.352477E-02 + local pseudopotentials : 0.482774E-02 0.778667E-04 + non-local pseudopotentials : 0.290324E+01 0.468264E-01 + hartree potentials : 0.969434E-02 0.156360E-03 + ion-ion interaction : 0.183652E+01 0.296213E-01 + structure factors : 0.900390E-01 0.145224E-02 + phase factors : 0.681877E-04 0.109980E-05 + masking and packing : 0.294957E+00 0.475737E-02 + queue fft : 0.289785E+01 0.467395E-01 + queue fft (serial) : 0.155407E+01 0.250656E-01 + queue fft (message passing): 0.109317E+01 0.176318E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:52:15 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 47 -208.52196549 -5.2D-05 0.23881 0.05514 0.00003 0.00013 2639.3 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:52:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987094981717 48.00000000000001 1.2905018282793890E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.105 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.333 0.673 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.041 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.720 b= 10.967 c= 9.745 + alpha= 86.042 beta= 97.799 gamma= 89.101 + omega= 709.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64147261 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:52:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217066E+03 -0.25953E-04 0.44160E-02 + 20 -0.2085217557E+03 -0.40310E-06 0.13819E-05 + 30 -0.2085217566E+03 -0.10755E-07 0.43564E-07 + 40 -0.2085217566E+03 -0.96833E-09 0.72913E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:52:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217566E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2405648102E+02 ( 0.50118E+00/electron) + hartree energy : 0.4598982605E+02 ( 0.95812E+00/electron) + exc-corr energy : -0.5250128236E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019694171E+03 ( -0.96176E+01/ion) + + kinetic (planewave) : 0.1474591373E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442181060E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3281914532E+01 ( -0.68373E-01/electron) + V_Coul (planewave) : 0.9197965210E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6788228786E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8368600179E+00 + + orbital energies: + 0.7059558E+00 ( 19.210eV) + 0.6118155E+00 ( 16.648eV) + 0.5769001E+00 ( 15.698eV) + 0.5619743E+00 ( 15.292eV) + 0.5557194E+00 ( 15.122eV) + 0.5485226E+00 ( 14.926eV) + 0.5400551E+00 ( 14.696eV) + 0.5398606E+00 ( 14.690eV) + 0.5256603E+00 ( 14.304eV) + 0.5133434E+00 ( 13.969eV) + 0.5045210E+00 ( 13.729eV) + 0.4966446E+00 ( 13.514eV) + 0.4730512E+00 ( 12.872eV) + 0.4629727E+00 ( 12.598eV) + 0.4614864E+00 ( 12.558eV) + 0.4277758E+00 ( 11.640eV) + 0.4238885E+00 ( 11.535eV) + 0.4176695E+00 ( 11.365eV) + 0.4018351E+00 ( 10.935eV) + 0.3861161E+00 ( 10.507eV) + 0.3589891E+00 ( 9.769eV) + 0.3529501E+00 ( 9.604eV) + 0.3403836E+00 ( 9.262eV) + 0.3268323E+00 ( 8.894eV) + 0.3204727E+00 ( 8.721eV) + 0.3193816E+00 ( 8.691eV) + 0.3140916E+00 ( 8.547eV) + 0.2979226E+00 ( 8.107eV) + 0.2716891E+00 ( 7.393eV) + 0.2342111E+00 ( 6.373eV) + 0.2113325E+00 ( 5.751eV) + 0.2018913E+00 ( 5.494eV) + 0.1849415E+00 ( 5.033eV) + 0.1812959E+00 ( 4.933eV) + 0.1638196E+00 ( 4.458eV) + 0.1499779E+00 ( 4.081eV) + -0.6246676E-01 ( -1.700eV) + -0.9398372E-01 ( -2.557eV) + -0.1143013E+00 ( -3.110eV) + -0.1270362E+00 ( -3.457eV) + -0.1379747E+00 ( -3.755eV) + -0.1426358E+00 ( -3.881eV) + -0.1760571E+00 ( -4.791eV) + -0.2291939E+00 ( -6.237eV) + -0.2521137E+00 ( -6.860eV) + -0.2853503E+00 ( -7.765eV) + -0.3163362E+00 ( -8.608eV) + -0.4002604E+00 ( -10.892eV) + + Total PSPW energy : -0.2085217566E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306010E+01 + main loop : 0.129324E+02 + epilogue : 0.364931E-01 + total : 0.160290E+02 + cputime/step: 0.155812E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102710E+00 0.123748E-02 + dot products : 0.247175E+01 0.297801E-01 + geodesic : 0.226929E+01 0.273409E-01 + ffm_dgemm : 0.441900E+00 0.532409E-02 + fmf_dgemm : 0.188513E+01 0.227125E-01 + m_diagonalize : 0.438766E-01 0.528634E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292373E+00 0.352257E-02 + local pseudopotentials : 0.578880E-03 0.697446E-05 + non-local pseudopotentials : 0.332752E+01 0.400906E-01 + hartree potentials : 0.132978E-01 0.160214E-03 + ion-ion interaction : 0.118318E+01 0.142552E-01 + structure factors : 0.968163E-01 0.116646E-02 + phase factors : 0.617504E-04 0.743981E-06 + masking and packing : 0.367719E+00 0.443035E-02 + queue fft : 0.385182E+01 0.464075E-01 + queue fft (serial) : 0.208198E+01 0.250841E-01 + queue fft (message passing): 0.144016E+01 0.173513E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:52:31 2011 <<< + Line search: + step= 1.00 grad=-3.0D-03 hess= 3.2D-03 energy= -208.521757 mode=bracket + new step= 0.47 predicted energy= -208.522673 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:52:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995319757840 48.00000000000001 4.6802421600489197E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.103 0.000 > + a2=< 0.000 10.971 0.000 > + a3=< -1.323 0.647 9.633 > + reciprocal: b1=< 0.935 0.000 0.128 > + b2=< -0.009 0.573 -0.040 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.971 c= 9.745 + alpha= 86.193 beta= 97.743 gamma= 89.119 + omega= 709.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64104548 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:52:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085177888E+03 -0.77158E-05 0.12646E-02 + 20 -0.2085178033E+03 -0.12562E-06 0.44176E-06 + 30 -0.2085178036E+03 -0.39095E-08 0.17323E-07 + 40 -0.2085178036E+03 -0.93212E-09 0.29044E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:52:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085178036E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2403446770E+02 ( 0.50072E+00/electron) + hartree energy : 0.4603291250E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5249929704E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018999873E+03 ( -0.96143E+01/ion) + + kinetic (planewave) : 0.1474460939E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1443179077E+03 ( -0.30066E+01/electron) + V_nl (planewave) : -0.3279618054E+01 ( -0.68325E-01/electron) + V_Coul (planewave) : 0.9206582500E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6787992546E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8369948836E+00 + + orbital energies: + 0.7062333E+00 ( 19.218eV) + 0.6117085E+00 ( 16.646eV) + 0.5771824E+00 ( 15.706eV) + 0.5621602E+00 ( 15.297eV) + 0.5561045E+00 ( 15.132eV) + 0.5490615E+00 ( 14.941eV) + 0.5396184E+00 ( 14.684eV) + 0.5395954E+00 ( 14.683eV) + 0.5247679E+00 ( 14.280eV) + 0.5130559E+00 ( 13.961eV) + 0.5045566E+00 ( 13.730eV) + 0.4971907E+00 ( 13.529eV) + 0.4734415E+00 ( 12.883eV) + 0.4622841E+00 ( 12.579eV) + 0.4608791E+00 ( 12.541eV) + 0.4270385E+00 ( 11.620eV) + 0.4235614E+00 ( 11.526eV) + 0.4173511E+00 ( 11.357eV) + 0.4024791E+00 ( 10.952eV) + 0.3849674E+00 ( 10.476eV) + 0.3584261E+00 ( 9.753eV) + 0.3532604E+00 ( 9.613eV) + 0.3400930E+00 ( 9.254eV) + 0.3267021E+00 ( 8.890eV) + 0.3200695E+00 ( 8.710eV) + 0.3194825E+00 ( 8.694eV) + 0.3133706E+00 ( 8.527eV) + 0.2982749E+00 ( 8.117eV) + 0.2716211E+00 ( 7.391eV) + 0.2338970E+00 ( 6.365eV) + 0.2109163E+00 ( 5.739eV) + 0.2013293E+00 ( 5.478eV) + 0.1850951E+00 ( 5.037eV) + 0.1805983E+00 ( 4.914eV) + 0.1628511E+00 ( 4.431eV) + 0.1493969E+00 ( 4.065eV) + -0.6332380E-01 ( -1.723eV) + -0.9421882E-01 ( -2.564eV) + -0.1146469E+00 ( -3.120eV) + -0.1262531E+00 ( -3.436eV) + -0.1383500E+00 ( -3.765eV) + -0.1425868E+00 ( -3.880eV) + -0.1763292E+00 ( -4.798eV) + -0.2294174E+00 ( -6.243eV) + -0.2521073E+00 ( -6.860eV) + -0.2866308E+00 ( -7.800eV) + -0.3167329E+00 ( -8.619eV) + -0.4007910E+00 ( -10.906eV) + + Total PSPW energy : -0.2085178036E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305899E+01 + main loop : 0.128020E+02 + epilogue : 0.372031E-01 + total : 0.158982E+02 + cputime/step: 0.160025E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.996358E-01 0.124545E-02 + dot products : 0.252877E+01 0.316097E-01 + geodesic : 0.229145E+01 0.286431E-01 + ffm_dgemm : 0.420415E+00 0.525518E-02 + fmf_dgemm : 0.180575E+01 0.225719E-01 + m_diagonalize : 0.419037E-01 0.523797E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282402E+00 0.353003E-02 + local pseudopotentials : 0.576019E-03 0.720024E-05 + non-local pseudopotentials : 0.333643E+01 0.417054E-01 + hartree potentials : 0.128152E-01 0.160190E-03 + ion-ion interaction : 0.118314E+01 0.147893E-01 + structure factors : 0.966084E-01 0.120761E-02 + phase factors : 0.600815E-04 0.751019E-06 + masking and packing : 0.359568E+00 0.449460E-02 + queue fft : 0.375469E+01 0.469337E-01 + queue fft (serial) : 0.201111E+01 0.251389E-01 + queue fft (message passing): 0.141806E+01 0.177257E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:52:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:52:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.317 0.630 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.039 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.973 c= 9.745 + alpha= 86.292 beta= 97.707 gamma= 89.132 + omega= 710.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64076594 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:52:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085167945E+03 -0.27756E-05 0.53993E-03 + 20 -0.2085167997E+03 -0.41434E-07 0.12665E-06 + 30 -0.2085167998E+03 -0.12748E-08 0.41377E-08 + 40 -0.2085167998E+03 -0.91192E-09 0.74708E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085167998E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2401901555E+02 ( 0.50040E+00/electron) + hartree energy : 0.4606285702E+02 ( 0.95964E+00/electron) + exc-corr energy : -0.5249846075E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018534907E+03 ( -0.96121E+01/ion) + + kinetic (planewave) : 0.1474419112E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1443899101E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3279706450E+01 ( -0.68327E-01/electron) + V_Coul (planewave) : 0.9212571405E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6787899314E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8370950610E+00 + + orbital energies: + 0.7064394E+00 ( 19.223eV) + 0.6114898E+00 ( 16.640eV) + 0.5772005E+00 ( 15.707eV) + 0.5622877E+00 ( 15.301eV) + 0.5563489E+00 ( 15.139eV) + 0.5491036E+00 ( 14.942eV) + 0.5396561E+00 ( 14.685eV) + 0.5391844E+00 ( 14.672eV) + 0.5243335E+00 ( 14.268eV) + 0.5128087E+00 ( 13.954eV) + 0.5045584E+00 ( 13.730eV) + 0.4975736E+00 ( 13.540eV) + 0.4736065E+00 ( 12.888eV) + 0.4616689E+00 ( 12.563eV) + 0.4606116E+00 ( 12.534eV) + 0.4265333E+00 ( 11.607eV) + 0.4233597E+00 ( 11.520eV) + 0.4170839E+00 ( 11.350eV) + 0.4028651E+00 ( 10.963eV) + 0.3844137E+00 ( 10.461eV) + 0.3581090E+00 ( 9.745eV) + 0.3535139E+00 ( 9.620eV) + 0.3398878E+00 ( 9.249eV) + 0.3265259E+00 ( 8.885eV) + 0.3198464E+00 ( 8.704eV) + 0.3194995E+00 ( 8.694eV) + 0.3130104E+00 ( 8.518eV) + 0.2983835E+00 ( 8.119eV) + 0.2715771E+00 ( 7.390eV) + 0.2336666E+00 ( 6.358eV) + 0.2106139E+00 ( 5.731eV) + 0.2009507E+00 ( 5.468eV) + 0.1851658E+00 ( 5.039eV) + 0.1801168E+00 ( 4.901eV) + 0.1622751E+00 ( 4.416eV) + 0.1490152E+00 ( 4.055eV) + -0.6387325E-01 ( -1.738eV) + -0.9435763E-01 ( -2.568eV) + -0.1148711E+00 ( -3.126eV) + -0.1257072E+00 ( -3.421eV) + -0.1385792E+00 ( -3.771eV) + -0.1425618E+00 ( -3.879eV) + -0.1765291E+00 ( -4.804eV) + -0.2295531E+00 ( -6.247eV) + -0.2520851E+00 ( -6.860eV) + -0.2874989E+00 ( -7.823eV) + -0.3170129E+00 ( -8.626eV) + -0.4011482E+00 ( -10.916eV) + + Total PSPW energy : -0.2085167998E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304849E+01 + main loop : 0.114181E+02 + epilogue : 0.370021E-01 + total : 0.145036E+02 + cputime/step: 0.160819E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.890810E-01 0.125466E-02 + dot products : 0.219167E+01 0.308686E-01 + geodesic : 0.206044E+01 0.290202E-01 + ffm_dgemm : 0.366377E+00 0.516024E-02 + fmf_dgemm : 0.157320E+01 0.221577E-01 + m_diagonalize : 0.368366E-01 0.518826E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250003E+00 0.352117E-02 + local pseudopotentials : 0.576019E-03 0.811295E-05 + non-local pseudopotentials : 0.288564E+01 0.406428E-01 + hartree potentials : 0.112154E-01 0.157964E-03 + ion-ion interaction : 0.118408E+01 0.166772E-01 + structure factors : 0.903594E-01 0.127267E-02 + phase factors : 0.648499E-04 0.913378E-06 + masking and packing : 0.318962E+00 0.449242E-02 + queue fft : 0.331927E+01 0.467503E-01 + queue fft (serial) : 0.178205E+01 0.250993E-01 + queue fft (message passing): 0.125166E+01 0.176289E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.715 0.101 0.000 > + a2=< 0.000 10.974 0.000 > + a3=< -1.312 0.619 9.636 > + reciprocal: b1=< 0.936 0.000 0.127 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.716 b= 10.974 c= 9.745 + alpha= 86.359 beta= 97.683 gamma= 89.140 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1627 waves 1627 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64058043 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216006E+03 -0.17277E-05 0.24877E-03 + 20 -0.2085216039E+03 -0.32386E-07 0.96567E-07 + 30 -0.2085216040E+03 -0.21239E-08 0.24922E-08 + 40 -0.2085216040E+03 -0.63076E-09 0.52584E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216040E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2400822772E+02 ( 0.50017E+00/electron) + hartree energy : 0.4608853738E+02 ( 0.96018E+00/electron) + exc-corr energy : -0.5249912003E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018221640E+03 ( -0.96106E+01/ion) + + kinetic (planewave) : 0.1474561603E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444548159E+03 ( -0.30095E+01/electron) + V_nl (planewave) : -0.3290201728E+01 ( -0.68546E-01/electron) + V_Coul (planewave) : 0.9217707476E+02 ( 0.19204E+01/electron) + V_xc. (planewave) : -0.6787998974E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371839625E+00 + + orbital energies: + 0.7065792E+00 ( 19.227eV) + 0.6111266E+00 ( 16.630eV) + 0.5771512E+00 ( 15.705eV) + 0.5623562E+00 ( 15.303eV) + 0.5564001E+00 ( 15.141eV) + 0.5492335E+00 ( 14.946eV) + 0.5396672E+00 ( 14.685eV) + 0.5386073E+00 ( 14.656eV) + 0.5240821E+00 ( 14.261eV) + 0.5126708E+00 ( 13.951eV) + 0.5045051E+00 ( 13.728eV) + 0.4978997E+00 ( 13.549eV) + 0.4738751E+00 ( 12.895eV) + 0.4612414E+00 ( 12.551eV) + 0.4603881E+00 ( 12.528eV) + 0.4261290E+00 ( 11.596eV) + 0.4232166E+00 ( 11.516eV) + 0.4168495E+00 ( 11.343eV) + 0.4030089E+00 ( 10.967eV) + 0.3841090E+00 ( 10.452eV) + 0.3578815E+00 ( 9.739eV) + 0.3536408E+00 ( 9.623eV) + 0.3397808E+00 ( 9.246eV) + 0.3264842E+00 ( 8.884eV) + 0.3196938E+00 ( 8.699eV) + 0.3194629E+00 ( 8.693eV) + 0.3127953E+00 ( 8.512eV) + 0.2984910E+00 ( 8.122eV) + 0.2714735E+00 ( 7.387eV) + 0.2335255E+00 ( 6.355eV) + 0.2104318E+00 ( 5.726eV) + 0.2007228E+00 ( 5.462eV) + 0.1851451E+00 ( 5.038eV) + 0.1797914E+00 ( 4.892eV) + 0.1618616E+00 ( 4.405eV) + 0.1486938E+00 ( 4.046eV) + -0.6424189E-01 ( -1.748eV) + -0.9435610E-01 ( -2.568eV) + -0.1149636E+00 ( -3.128eV) + -0.1252383E+00 ( -3.408eV) + -0.1386798E+00 ( -3.774eV) + -0.1424832E+00 ( -3.877eV) + -0.1766652E+00 ( -4.807eV) + -0.2296017E+00 ( -6.248eV) + -0.2519709E+00 ( -6.857eV) + -0.2880763E+00 ( -7.839eV) + -0.3172137E+00 ( -8.632eV) + -0.4013677E+00 ( -10.922eV) + + Total PSPW energy : -0.2085216040E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305530E+01 + main loop : 0.123273E+02 + epilogue : 0.364268E-01 + total : 0.154191E+02 + cputime/step: 0.160095E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.959208E-01 0.124572E-02 + dot products : 0.241848E+01 0.314089E-01 + geodesic : 0.232049E+01 0.301363E-01 + ffm_dgemm : 0.403504E+00 0.524031E-02 + fmf_dgemm : 0.172607E+01 0.224165E-01 + m_diagonalize : 0.402210E-01 0.522350E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271426E+00 0.352502E-02 + local pseudopotentials : 0.701904E-03 0.911564E-05 + non-local pseudopotentials : 0.312605E+01 0.405981E-01 + hartree potentials : 0.121136E-01 0.157319E-03 + ion-ion interaction : 0.118325E+01 0.153668E-01 + structure factors : 0.941193E-01 0.122233E-02 + phase factors : 0.610352E-04 0.792664E-06 + masking and packing : 0.342679E+00 0.445038E-02 + queue fft : 0.356349E+01 0.462791E-01 + queue fft (serial) : 0.192611E+01 0.250145E-01 + queue fft (message passing): 0.133177E+01 0.172958E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991684955509 48.00000000000000 8.3150444908142163E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.317 0.630 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.039 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.973 c= 9.745 + alpha= 86.292 beta= 97.707 gamma= 89.132 + omega= 710.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64076594 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085167990E+03 -0.13976E-05 0.24334E-03 + 20 -0.2085168017E+03 -0.27413E-07 0.78055E-07 + 30 -0.2085168017E+03 -0.16595E-08 0.19705E-08 + 40 -0.2085168017E+03 -0.97131E-09 0.17047E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085168017E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2401900938E+02 ( 0.50040E+00/electron) + hartree energy : 0.4606209827E+02 ( 0.95963E+00/electron) + exc-corr energy : -0.5249843543E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018542335E+03 ( -0.96121E+01/ion) + + kinetic (planewave) : 0.1474417929E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1443883351E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3279688942E+01 ( -0.68327E-01/electron) + V_Coul (planewave) : 0.9212419655E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6787895607E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8370949722E+00 + + orbital energies: + 0.7064443E+00 ( 19.223eV) + 0.6114808E+00 ( 16.639eV) + 0.5771971E+00 ( 15.706eV) + 0.5622789E+00 ( 15.301eV) + 0.5563512E+00 ( 15.139eV) + 0.5490975E+00 ( 14.942eV) + 0.5396601E+00 ( 14.685eV) + 0.5391889E+00 ( 14.672eV) + 0.5243378E+00 ( 14.268eV) + 0.5128033E+00 ( 13.954eV) + 0.5045596E+00 ( 13.730eV) + 0.4975699E+00 ( 13.540eV) + 0.4736041E+00 ( 12.888eV) + 0.4616730E+00 ( 12.563eV) + 0.4606101E+00 ( 12.534eV) + 0.4265274E+00 ( 11.606eV) + 0.4233610E+00 ( 11.520eV) + 0.4170818E+00 ( 11.349eV) + 0.4028615E+00 ( 10.963eV) + 0.3844173E+00 ( 10.461eV) + 0.3581139E+00 ( 9.745eV) + 0.3535231E+00 ( 9.620eV) + 0.3398856E+00 ( 9.249eV) + 0.3265248E+00 ( 8.885eV) + 0.3198451E+00 ( 8.703eV) + 0.3195054E+00 ( 8.694eV) + 0.3130069E+00 ( 8.517eV) + 0.2983889E+00 ( 8.120eV) + 0.2715785E+00 ( 7.390eV) + 0.2336669E+00 ( 6.358eV) + 0.2106131E+00 ( 5.731eV) + 0.2009456E+00 ( 5.468eV) + 0.1851620E+00 ( 5.039eV) + 0.1801144E+00 ( 4.901eV) + 0.1622788E+00 ( 4.416eV) + 0.1490158E+00 ( 4.055eV) + -0.6387070E-01 ( -1.738eV) + -0.9435726E-01 ( -2.568eV) + -0.1148694E+00 ( -3.126eV) + -0.1257077E+00 ( -3.421eV) + -0.1385772E+00 ( -3.771eV) + -0.1425697E+00 ( -3.880eV) + -0.1765276E+00 ( -4.804eV) + -0.2295506E+00 ( -6.246eV) + -0.2520930E+00 ( -6.860eV) + -0.2874891E+00 ( -7.823eV) + -0.3170096E+00 ( -8.626eV) + -0.4011478E+00 ( -10.916eV) + + Total PSPW energy : -0.2085168017E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305711E+01 + main loop : 0.110567E+02 + epilogue : 0.362589E-01 + total : 0.141501E+02 + cputime/step: 0.147423E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.932426E-01 0.124324E-02 + dot products : 0.196764E+01 0.262352E-01 + geodesic : 0.196949E+01 0.262599E-01 + ffm_dgemm : 0.376756E+00 0.502341E-02 + fmf_dgemm : 0.157606E+01 0.210141E-01 + m_diagonalize : 0.377736E-01 0.503648E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264412E+00 0.352550E-02 + local pseudopotentials : 0.588894E-03 0.785192E-05 + non-local pseudopotentials : 0.258825E+01 0.345100E-01 + hartree potentials : 0.107710E-01 0.143614E-03 + ion-ion interaction : 0.118352E+01 0.157802E-01 + structure factors : 0.863569E-01 0.115143E-02 + phase factors : 0.562668E-04 0.750224E-06 + masking and packing : 0.329625E+00 0.439500E-02 + queue fft : 0.339339E+01 0.452452E-01 + queue fft (serial) : 0.189361E+01 0.252481E-01 + queue fft (message passing): 0.122108E+01 0.162810E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:31 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.317 0.630 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.039 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.973 c= 9.745 + alpha= 86.292 beta= 97.707 gamma= 89.132 + omega= 710.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64076594 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085168053E+03 -0.67968E-08 0.17913E-05 + 20 -0.2085168053E+03 -0.72328E-09 0.23445E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085168053E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2401899833E+02 ( 0.50040E+00/electron) + hartree energy : 0.4606058029E+02 ( 0.95960E+00/electron) + exc-corr energy : -0.5249837518E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018557172E+03 ( -0.96122E+01/ion) + + kinetic (planewave) : 0.1474414419E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1443851881E+03 ( -0.30080E+01/electron) + V_nl (planewave) : -0.3279547050E+01 ( -0.68324E-01/electron) + V_Coul (planewave) : 0.9212116059E+02 ( 0.19192E+01/electron) + V_xc. (planewave) : -0.6787886901E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8370946593E+00 + + orbital energies: + 0.7064505E+00 ( 19.224eV) + 0.6114617E+00 ( 16.639eV) + 0.5771912E+00 ( 15.706eV) + 0.5622604E+00 ( 15.300eV) + 0.5563544E+00 ( 15.139eV) + 0.5490833E+00 ( 14.941eV) + 0.5396682E+00 ( 14.685eV) + 0.5391986E+00 ( 14.672eV) + 0.5243474E+00 ( 14.268eV) + 0.5127927E+00 ( 13.954eV) + 0.5045625E+00 ( 13.730eV) + 0.4975620E+00 ( 13.539eV) + 0.4735978E+00 ( 12.887eV) + 0.4616816E+00 ( 12.563eV) + 0.4606078E+00 ( 12.534eV) + 0.4265156E+00 ( 11.606eV) + 0.4233634E+00 ( 11.520eV) + 0.4170778E+00 ( 11.349eV) + 0.4028537E+00 ( 10.962eV) + 0.3844253E+00 ( 10.461eV) + 0.3581246E+00 ( 9.745eV) + 0.3535425E+00 ( 9.620eV) + 0.3398819E+00 ( 9.249eV) + 0.3265213E+00 ( 8.885eV) + 0.3198430E+00 ( 8.703eV) + 0.3195178E+00 ( 8.695eV) + 0.3130003E+00 ( 8.517eV) + 0.2983999E+00 ( 8.120eV) + 0.2715802E+00 ( 7.390eV) + 0.2336657E+00 ( 6.358eV) + 0.2106120E+00 ( 5.731eV) + 0.2009359E+00 ( 5.468eV) + 0.1851532E+00 ( 5.038eV) + 0.1801100E+00 ( 4.901eV) + 0.1622876E+00 ( 4.416eV) + 0.1490198E+00 ( 4.055eV) + -0.6386285E-01 ( -1.738eV) + -0.9435770E-01 ( -2.568eV) + -0.1148653E+00 ( -3.126eV) + -0.1257109E+00 ( -3.421eV) + -0.1385730E+00 ( -3.771eV) + -0.1425861E+00 ( -3.880eV) + -0.1765237E+00 ( -4.803eV) + -0.2295458E+00 ( -6.246eV) + -0.2521103E+00 ( -6.860eV) + -0.2874692E+00 ( -7.822eV) + -0.3170013E+00 ( -8.626eV) + -0.4011461E+00 ( -10.916eV) + + Total PSPW energy : -0.2085168053E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223453E+00 + main loop : 0.563414E+01 + epilogue : 0.360639E-01 + total : 0.589366E+01 + cputime/step: 0.165710E+00 ( 34 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.439439E-01 0.129247E-02 + dot products : 0.107296E+01 0.315578E-01 + geodesic : 0.939487E+00 0.276320E-01 + ffm_dgemm : 0.182046E+00 0.535429E-02 + fmf_dgemm : 0.763227E+00 0.224478E-01 + m_diagonalize : 0.182235E-01 0.535986E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119878E+00 0.352581E-02 + local pseudopotentials : 0.610828E-03 0.179655E-04 + non-local pseudopotentials : 0.145829E+01 0.428907E-01 + hartree potentials : 0.560975E-02 0.164993E-03 + ion-ion interaction : 0.591613E+00 0.174004E-01 + structure factors : 0.454500E-01 0.133676E-02 + phase factors : 0.600815E-04 0.176710E-05 + masking and packing : 0.162848E+00 0.478965E-02 + queue fft : 0.162017E+01 0.476520E-01 + queue fft (serial) : 0.855035E+00 0.251481E-01 + queue fft (message passing): 0.624241E+00 0.183600E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:37 2011 <<< +warning: line search wanted E= -208.522673 found E= -208.517804 Giving up search, set alpha= 0.06 + + -------- + Step 48 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.00387184 5.45084173 3.01933493 + 2 Si 14.0000 4.39660100 6.25135840 6.61575145 + 3 Si 14.0000 1.97639643 9.98405803 3.35396241 + 4 Si 14.0000 3.42407641 1.71814210 6.28112396 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.31819486 9.07826523 8.76955148 + 7 Mg 12.0000 4.08227799 2.62393490 0.86553490 + 8 O 8.0000 0.10530365 8.30112505 1.66619317 + 9 O 8.0000 5.29516920 3.40107507 7.96889320 + 10 O 8.0000 3.44818619 7.24115937 3.51684086 + 11 O 8.0000 1.95228665 4.46104075 6.11824552 + 12 O 8.0000 0.64167724 5.75690663 9.56697372 + 13 O 8.0000 4.75879561 5.94529350 0.06811266 + 14 O 8.0000 1.28353619 2.07033358 2.35361313 + 15 O 8.0000 4.11693665 9.63186654 7.28147325 + 16 O 8.0000 4.62374198 0.31522436 3.58561599 + 17 O 8.0000 0.77673087 11.38697576 6.04947039 + 18 O 8.0000 0.18225851 7.65181608 5.67383589 + 19 O 8.0000 5.21821434 4.05038405 3.96125049 + 20 H 1.0000 5.67677088 9.10530867 4.88361979 + 21 H 1.0000 -0.27629804 2.59689146 4.75146658 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.315 0.627 9.635 > + a= 6.717 b= 10.973 c= 9.745 + alpha= 86.309 beta= 97.701 gamma= 89.134 + omega= 710.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.716 0.102 0.000 > + a2=< 0.000 10.973 0.000 > + a3=< -1.315 0.627 9.635 > + reciprocal: b1=< 0.936 0.000 0.128 > + b2=< -0.009 0.573 -0.038 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.973 c= 9.745 + alpha= 86.309 beta= 97.701 gamma= 89.134 + omega= 710.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64071949 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085191145E+03 -0.15288E-06 0.20721E-04 + 20 -0.2085191148E+03 -0.32451E-08 0.81706E-08 + 30 -0.2085191148E+03 -0.90620E-09 0.12119E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085191148E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2401636827E+02 ( 0.50034E+00/electron) + hartree energy : 0.4607050498E+02 ( 0.95980E+00/electron) + exc-corr energy : -0.5249889424E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2018456837E+03 ( -0.96117E+01/ion) + + kinetic (planewave) : 0.1474492498E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1444095708E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3284720866E+01 ( -0.68432E-01/electron) + V_Coul (planewave) : 0.9214100996E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6787959987E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8371211227E+00 + + orbital energies: + 0.7064748E+00 ( 19.224eV) + 0.6114388E+00 ( 16.638eV) + 0.5771970E+00 ( 15.706eV) + 0.5623204E+00 ( 15.302eV) + 0.5563678E+00 ( 15.140eV) + 0.5491512E+00 ( 14.943eV) + 0.5396479E+00 ( 14.685eV) + 0.5388934E+00 ( 14.664eV) + 0.5242513E+00 ( 14.266eV) + 0.5128336E+00 ( 13.955eV) + 0.5045441E+00 ( 13.729eV) + 0.4976415E+00 ( 13.542eV) + 0.4737102E+00 ( 12.890eV) + 0.4615689E+00 ( 12.560eV) + 0.4605111E+00 ( 12.531eV) + 0.4264163E+00 ( 11.603eV) + 0.4233114E+00 ( 11.519eV) + 0.4169947E+00 ( 11.347eV) + 0.4028761E+00 ( 10.963eV) + 0.3843498E+00 ( 10.459eV) + 0.3580703E+00 ( 9.744eV) + 0.3535136E+00 ( 9.620eV) + 0.3398917E+00 ( 9.249eV) + 0.3265141E+00 ( 8.885eV) + 0.3198120E+00 ( 8.703eV) + 0.3194426E+00 ( 8.693eV) + 0.3129633E+00 ( 8.516eV) + 0.2984109E+00 ( 8.120eV) + 0.2715296E+00 ( 7.389eV) + 0.2336587E+00 ( 6.358eV) + 0.2105965E+00 ( 5.731eV) + 0.2009104E+00 ( 5.467eV) + 0.1851387E+00 ( 5.038eV) + 0.1800266E+00 ( 4.899eV) + 0.1621556E+00 ( 4.413eV) + 0.1489456E+00 ( 4.053eV) + -0.6395586E-01 ( -1.740eV) + -0.9433377E-01 ( -2.567eV) + -0.1148832E+00 ( -3.126eV) + -0.1255727E+00 ( -3.417eV) + -0.1385978E+00 ( -3.771eV) + -0.1425178E+00 ( -3.878eV) + -0.1765666E+00 ( -4.805eV) + -0.2295563E+00 ( -6.247eV) + -0.2520325E+00 ( -6.858eV) + -0.2876335E+00 ( -7.827eV) + -0.3170557E+00 ( -8.628eV) + -0.4011904E+00 ( -10.917eV) + + Total PSPW energy : -0.2085191148E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00483 0.00122 0.00837 ) + 2 Si ( 0.00483 -0.00122 -0.00837 ) + 3 Si ( 0.00684 0.00356 -0.00298 ) + 4 Si ( -0.00684 -0.00356 0.00298 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00549 -0.00154 0.00198 ) + 7 Mg ( 0.00549 0.00154 -0.00198 ) + 8 O ( 0.00443 -0.00362 -0.00113 ) + 9 O ( -0.00443 0.00362 0.00113 ) + 10 O ( 0.00698 0.00014 -0.00927 ) + 11 O ( -0.00698 -0.00014 0.00927 ) + 12 O ( 0.00732 -0.00293 -0.00073 ) + 13 O ( -0.00732 0.00293 0.00073 ) + 14 O ( 0.00214 0.00065 0.00024 ) + 15 O ( -0.00214 -0.00065 -0.00024 ) + 16 O ( -0.00558 -0.00789 0.00159 ) + 17 O ( 0.00558 0.00789 -0.00159 ) + 18 O ( -0.00553 -0.00096 0.00088 ) + 19 O ( 0.00553 0.00096 -0.00088 ) + 20 H ( -0.00545 0.00429 0.00357 ) + 21 H ( 0.00545 -0.00429 -0.00357 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.353633E-01 + |F|/nion = 0.168397E-02 + max|Fatom|= 0.116004E-01 ( 0.597eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00686 -0.00965 0.01760 ) + ( -0.01905 0.00723 -0.02456 ) + ( 0.02522 -0.02179 -0.00018 ) + =================================================== + |S| = 0.50788E-01 + pressure = 0.664E-04 au + = 0.195E-01 Mbar + = 0.195E+01 GPa + = 0.193E+05 atm + + + dE/da = -0.00715 + dE/db = 0.00723 + dE/dc = -0.00413 + dE/dalpha = 0.24134 + dE/dbeta = -0.16976 + dE/dgamma = 0.13859 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304379E+01 + main loop : 0.136015E+02 + epilogue : 0.374701E-01 + total : 0.166828E+02 + cputime/step: 0.242884E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.960634E-01 0.171542E-02 + dot products : 0.194372E+01 0.347094E-01 + geodesic : 0.160159E+01 0.285999E-01 + ffm_dgemm : 0.287301E+00 0.513038E-02 + fmf_dgemm : 0.127261E+01 0.227251E-01 + m_diagonalize : 0.292695E-01 0.522669E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198104E+00 0.353758E-02 + local pseudopotentials : 0.434995E-02 0.776776E-04 + non-local pseudopotentials : 0.266117E+01 0.475209E-01 + hartree potentials : 0.864816E-02 0.154431E-03 + ion-ion interaction : 0.183702E+01 0.328039E-01 + structure factors : 0.856669E-01 0.152977E-02 + phase factors : 0.660419E-04 0.117932E-05 + masking and packing : 0.266420E+00 0.475751E-02 + queue fft : 0.260828E+01 0.465764E-01 + queue fft (serial) : 0.140671E+01 0.251199E-01 + queue fft (message passing): 0.976363E+00 0.174351E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -208.51911477 2.9D-03 0.24134 0.05505 0.00008 0.00036 2737.9 + ok ok + + Forcing step in negative mode 1 eval=-3.5D+04 grad= 5.9D-02 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978559820557 48.00000000000001 2.1440179443033003E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.690 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.940 beta= 97.781 gamma= 89.096 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64140786 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211449E+03 -0.59357E-04 0.96998E-02 + 20 -0.2085212516E+03 -0.72484E-06 0.33122E-05 + 30 -0.2085212532E+03 -0.25117E-07 0.40894E-07 + 40 -0.2085212533E+03 -0.10400E-08 0.17886E-08 + 50 -0.2085212533E+03 -0.64735E-09 0.33401E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:54:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212533E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406254063E+02 ( 0.50130E+00/electron) + hartree energy : 0.4605479062E+02 ( 0.95947E+00/electron) + exc-corr energy : -0.5251124605E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019135168E+03 ( -0.96149E+01/ion) + + kinetic (planewave) : 0.1475087111E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443615664E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3298425791E+01 ( -0.68717E-01/electron) + V_Coul (planewave) : 0.9210958124E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789575954E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368737653E+00 + + orbital energies: + 0.7061298E+00 ( 19.215eV) + 0.6121200E+00 ( 16.657eV) + 0.5783985E+00 ( 15.739eV) + 0.5625660E+00 ( 15.308eV) + 0.5559978E+00 ( 15.130eV) + 0.5492492E+00 ( 14.946eV) + 0.5402446E+00 ( 14.701eV) + 0.5399582E+00 ( 14.693eV) + 0.5253182E+00 ( 14.295eV) + 0.5148613E+00 ( 14.010eV) + 0.5045253E+00 ( 13.729eV) + 0.4962493E+00 ( 13.504eV) + 0.4741533E+00 ( 12.902eV) + 0.4622550E+00 ( 12.579eV) + 0.4609440E+00 ( 12.543eV) + 0.4290593E+00 ( 11.675eV) + 0.4236262E+00 ( 11.528eV) + 0.4180787E+00 ( 11.377eV) + 0.4017631E+00 ( 10.933eV) + 0.3865929E+00 ( 10.520eV) + 0.3586349E+00 ( 9.759eV) + 0.3529535E+00 ( 9.604eV) + 0.3399975E+00 ( 9.252eV) + 0.3274506E+00 ( 8.910eV) + 0.3197041E+00 ( 8.700eV) + 0.3191454E+00 ( 8.684eV) + 0.3139216E+00 ( 8.542eV) + 0.2970510E+00 ( 8.083eV) + 0.2712095E+00 ( 7.380eV) + 0.2347240E+00 ( 6.387eV) + 0.2112838E+00 ( 5.749eV) + 0.2019561E+00 ( 5.496eV) + 0.1847273E+00 ( 5.027eV) + 0.1819383E+00 ( 4.951eV) + 0.1634200E+00 ( 4.447eV) + 0.1495737E+00 ( 4.070eV) + -0.6311570E-01 ( -1.717eV) + -0.9312286E-01 ( -2.534eV) + -0.1136665E+00 ( -3.093eV) + -0.1265842E+00 ( -3.445eV) + -0.1377315E+00 ( -3.748eV) + -0.1424666E+00 ( -3.877eV) + -0.1766497E+00 ( -4.807eV) + -0.2294984E+00 ( -6.245eV) + -0.2510931E+00 ( -6.833eV) + -0.2872723E+00 ( -7.817eV) + -0.3168302E+00 ( -8.621eV) + -0.4004807E+00 ( -10.898eV) + + Total PSPW energy : -0.2085212533E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305809E+01 + main loop : 0.150493E+02 + epilogue : 0.371270E-01 + total : 0.181445E+02 + cputime/step: 0.156763E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118364E+00 0.123296E-02 + dot products : 0.292475E+01 0.304662E-01 + geodesic : 0.271383E+01 0.282690E-01 + ffm_dgemm : 0.485416E+00 0.505641E-02 + fmf_dgemm : 0.209166E+01 0.217881E-01 + m_diagonalize : 0.483592E-01 0.503741E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338857E+00 0.352976E-02 + local pseudopotentials : 0.581026E-03 0.605235E-05 + non-local pseudopotentials : 0.386201E+01 0.402292E-01 + hartree potentials : 0.146289E-01 0.152384E-03 + ion-ion interaction : 0.147809E+01 0.153968E-01 + structure factors : 0.117039E+00 0.121915E-02 + phase factors : 0.650883E-04 0.678003E-06 + masking and packing : 0.419023E+00 0.436483E-02 + queue fft : 0.440825E+01 0.459193E-01 + queue fft (serial) : 0.239214E+01 0.249181E-01 + queue fft (message passing): 0.164212E+01 0.171054E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:54:11 2011 <<< + Line search: + step= 0.50 grad=-7.0D-03 hess= 5.5D-03 energy= -208.521253 mode=downhill + new step= 0.64 predicted energy= -208.521359 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987401866935 48.00000000000001 1.2598133064756212E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.107 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.334 0.707 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.966 c= 9.745 + alpha= 85.838 beta= 97.803 gamma= 89.085 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64160253 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085119896E+03 -0.44219E-05 0.74615E-03 + 20 -0.2085119978E+03 -0.66915E-07 0.33141E-06 + 30 -0.2085119979E+03 -0.32549E-08 0.74684E-08 + 40 -0.2085119979E+03 -0.82115E-09 0.12167E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:54:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085119979E+03 ( -0.99291E+01/ion) + total orbital energy: 0.2407762694E+02 ( 0.50162E+00/electron) + hartree energy : 0.4604359671E+02 ( 0.95924E+00/electron) + exc-corr energy : -0.5251286893E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019309972E+03 ( -0.96158E+01/ion) + + kinetic (planewave) : 0.1475009403E+03 ( 0.30729E+01/electron) + V_local (planewave) : -0.1443256702E+03 ( -0.30068E+01/electron) + V_nl (planewave) : -0.3286998631E+01 ( -0.68479E-01/electron) + V_Coul (planewave) : 0.9208719342E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6789783799E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367628919E+00 + + orbital energies: + 0.7060630E+00 ( 19.213eV) + 0.6122092E+00 ( 16.659eV) + 0.5787234E+00 ( 15.748eV) + 0.5628145E+00 ( 15.315eV) + 0.5559202E+00 ( 15.127eV) + 0.5495206E+00 ( 14.953eV) + 0.5404854E+00 ( 14.707eV) + 0.5402931E+00 ( 14.702eV) + 0.5256971E+00 ( 14.305eV) + 0.5155049E+00 ( 14.028eV) + 0.5045619E+00 ( 13.730eV) + 0.4957985E+00 ( 13.491eV) + 0.4744942E+00 ( 12.912eV) + 0.4624451E+00 ( 12.584eV) + 0.4612403E+00 ( 12.551eV) + 0.4299407E+00 ( 11.699eV) + 0.4237647E+00 ( 11.531eV) + 0.4184881E+00 ( 11.388eV) + 0.4015278E+00 ( 10.926eV) + 0.3874483E+00 ( 10.543eV) + 0.3587871E+00 ( 9.763eV) + 0.3529227E+00 ( 9.604eV) + 0.3400663E+00 ( 9.254eV) + 0.3278084E+00 ( 8.920eV) + 0.3196862E+00 ( 8.699eV) + 0.3191209E+00 ( 8.684eV) + 0.3142221E+00 ( 8.550eV) + 0.2967424E+00 ( 8.075eV) + 0.2711519E+00 ( 7.378eV) + 0.2350010E+00 ( 6.395eV) + 0.2114555E+00 ( 5.754eV) + 0.2023015E+00 ( 5.505eV) + 0.1845114E+00 ( 5.021eV) + 0.1824186E+00 ( 4.964eV) + 0.1638533E+00 ( 4.459eV) + 0.1496910E+00 ( 4.073eV) + -0.6296211E-01 ( -1.713eV) + -0.9277400E-01 ( -2.525eV) + -0.1134365E+00 ( -3.087eV) + -0.1270098E+00 ( -3.456eV) + -0.1375661E+00 ( -3.743eV) + -0.1425096E+00 ( -3.878eV) + -0.1767467E+00 ( -4.810eV) + -0.2295044E+00 ( -6.245eV) + -0.2509405E+00 ( -6.828eV) + -0.2872343E+00 ( -7.816eV) + -0.3168404E+00 ( -8.622eV) + -0.4003435E+00 ( -10.894eV) + + Total PSPW energy : -0.2085119979E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306462E+01 + main loop : 0.122211E+02 + epilogue : 0.407550E-01 + total : 0.153265E+02 + cputime/step: 0.156681E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.965486E-01 0.123780E-02 + dot products : 0.243648E+01 0.312370E-01 + geodesic : 0.206565E+01 0.264827E-01 + ffm_dgemm : 0.401874E+00 0.515223E-02 + fmf_dgemm : 0.164692E+01 0.211143E-01 + m_diagonalize : 0.404634E-01 0.518762E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274882E+00 0.352413E-02 + local pseudopotentials : 0.592947E-03 0.760188E-05 + non-local pseudopotentials : 0.320947E+01 0.411470E-01 + hartree potentials : 0.120599E-01 0.154614E-03 + ion-ion interaction : 0.118304E+01 0.151672E-01 + structure factors : 0.960042E-01 0.123082E-02 + phase factors : 0.600815E-04 0.770275E-06 + masking and packing : 0.347053E+00 0.444940E-02 + queue fft : 0.361036E+01 0.462866E-01 + queue fft (serial) : 0.195008E+01 0.250011E-01 + queue fft (message passing): 0.134990E+01 0.173064E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:54:27 2011 <<< +warning: line search expected E= -208.521359 found E= -208.511998 Backtracking to alpha= 0.50 + + -------- + Step 49 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99981388 5.47384097 3.02071625 + 2 Si 14.0000 4.38785298 6.28940848 6.60807649 + 3 Si 14.0000 1.97901075 10.00501730 3.34747724 + 4 Si 14.0000 3.40865612 1.75823215 6.28131550 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.30044187 9.13187390 8.76662753 + 7 Mg 12.0000 4.08722500 2.63137555 0.86216520 + 8 O 8.0000 0.11235306 8.29594582 1.67455360 + 9 O 8.0000 5.27531380 3.46730363 7.95423914 + 10 O 8.0000 3.45642766 7.26889380 3.50263851 + 11 O 8.0000 1.93123920 4.49435565 6.12615422 + 12 O 8.0000 0.63509090 5.80607512 9.56436208 + 13 O 8.0000 4.75257596 5.95717433 0.06443066 + 14 O 8.0000 1.28524904 2.07301935 2.35221850 + 15 O 8.0000 4.10241783 9.69023010 7.27657424 + 16 O 8.0000 4.61645547 11.30135880 3.58823413 + 17 O 8.0000 0.77121139 0.46189065 6.04055861 + 18 O 8.0000 0.16717056 7.70133931 5.66724912 + 19 O 8.0000 5.22049630 4.06191014 3.96154362 + 20 H 1.0000 5.65182138 9.15600362 4.87775053 + 21 H 1.0000 -0.26415452 2.60724583 4.75104221 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.690 9.629 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.940 beta= 97.781 gamma= 89.096 + omega= 709.4 reciprocal lattice vectors in a.u. @@ -67004,7 +55736,7 @@ warning: line search wanted E= -208.527834 found E= -208.526323 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:54:27 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -67089,20 +55821,20 @@ warning: line search wanted E= -208.527834 found E= -208.526323 Giving up se supercell: cell_name: cell_default - lattice: a1=< 6.721 0.104 0.000 > - a2=< 0.000 10.969 0.000 > - a3=< -1.326 0.692 9.629 > + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.690 9.629 > reciprocal: b1=< 0.935 0.000 0.129 > b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.969 c= 9.745 - alpha= 85.929 beta= 97.754 gamma= 89.113 - omega= 709.9 + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.940 beta= 97.781 gamma= 89.096 + omega= 709.4 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64160258 + madelung= 1.64140786 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -67117,83 +55849,85 @@ warning: line search wanted E= -208.527834 found E= -208.526323 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:15 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:54:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085261369E+03 -0.70055E-08 0.14388E-05 - 20 -0.2085261369E+03 -0.69701E-09 0.26088E-09 + 10 -0.2085212436E+03 -0.51465E-05 0.75050E-03 + 20 -0.2085212531E+03 -0.75922E-07 0.38841E-06 + 30 -0.2085212533E+03 -0.32151E-08 0.82804E-08 + 40 -0.2085212533E+03 -0.83298E-09 0.14187E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:20 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:54:42 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085261369E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409376675E+02 ( 0.50195E+00/electron) - hartree energy : 0.4594413292E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5248990164E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020530880E+03 ( -0.96216E+01/ion) + total energy : -0.2085212533E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406255830E+02 ( 0.50130E+00/electron) + hartree energy : 0.4605480863E+02 ( 0.95948E+00/electron) + exc-corr energy : -0.5251124633E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019135168E+03 ( -0.96149E+01/ion) - kinetic (planewave) : 0.1473944824E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440686910E+03 ( -0.30014E+01/electron) - V_nl (planewave) : -0.3253071558E+01 ( -0.67772E-01/electron) - V_Coul (planewave) : 0.9188826583E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786721892E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8365354906E+00 + kinetic (planewave) : 0.1475086962E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443615986E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3298396408E+01 ( -0.68717E-01/electron) + V_Coul (planewave) : 0.9210961726E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789576016E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368736290E+00 orbital energies: - 0.7048200E+00 ( 19.179eV) - 0.6107452E+00 ( 16.619eV) - 0.5764011E+00 ( 15.685eV) - 0.5599627E+00 ( 15.237eV) - 0.5534908E+00 ( 15.061eV) - 0.5459092E+00 ( 14.855eV) - 0.5410350E+00 ( 14.722eV) - 0.5406924E+00 ( 14.713eV) - 0.5273351E+00 ( 14.350eV) - 0.5130481E+00 ( 13.961eV) - 0.5047531E+00 ( 13.735eV) - 0.4945714E+00 ( 13.458eV) - 0.4724322E+00 ( 12.856eV) - 0.4642347E+00 ( 12.633eV) - 0.4638160E+00 ( 12.621eV) - 0.4309995E+00 ( 11.728eV) - 0.4247486E+00 ( 11.558eV) - 0.4181562E+00 ( 11.379eV) - 0.4001885E+00 ( 10.890eV) - 0.3896365E+00 ( 10.603eV) - 0.3608213E+00 ( 9.819eV) - 0.3535573E+00 ( 9.621eV) - 0.3405265E+00 ( 9.266eV) - 0.3256849E+00 ( 8.862eV) - 0.3215259E+00 ( 8.749eV) - 0.3184651E+00 ( 8.666eV) - 0.3145297E+00 ( 8.559eV) - 0.2970107E+00 ( 8.082eV) - 0.2716599E+00 ( 7.392eV) - 0.2331350E+00 ( 6.344eV) - 0.2116619E+00 ( 5.760eV) - 0.2029164E+00 ( 5.522eV) - 0.1827598E+00 ( 4.973eV) - 0.1818668E+00 ( 4.949eV) - 0.1681764E+00 ( 4.576eV) - 0.1544641E+00 ( 4.203eV) - -0.5867369E-01 ( -1.597eV) - -0.9399133E-01 ( -2.558eV) - -0.1152715E+00 ( -3.137eV) - -0.1297620E+00 ( -3.531eV) - -0.1375261E+00 ( -3.742eV) - -0.1428052E+00 ( -3.886eV) - -0.1745736E+00 ( -4.750eV) - -0.2283063E+00 ( -6.213eV) - -0.2539285E+00 ( -6.910eV) - -0.2817739E+00 ( -7.668eV) - -0.3135833E+00 ( -8.533eV) - -0.3986593E+00 ( -10.848eV) + 0.7061289E+00 ( 19.215eV) + 0.6121202E+00 ( 16.657eV) + 0.5783983E+00 ( 15.739eV) + 0.5625661E+00 ( 15.308eV) + 0.5559982E+00 ( 15.130eV) + 0.5492497E+00 ( 14.946eV) + 0.5402449E+00 ( 14.701eV) + 0.5399583E+00 ( 14.693eV) + 0.5253184E+00 ( 14.295eV) + 0.5148613E+00 ( 14.010eV) + 0.5045256E+00 ( 13.729eV) + 0.4962496E+00 ( 13.504eV) + 0.4741537E+00 ( 12.902eV) + 0.4622552E+00 ( 12.579eV) + 0.4609440E+00 ( 12.543eV) + 0.4290595E+00 ( 11.675eV) + 0.4236263E+00 ( 11.528eV) + 0.4180789E+00 ( 11.377eV) + 0.4017636E+00 ( 10.933eV) + 0.3865931E+00 ( 10.520eV) + 0.3586351E+00 ( 9.759eV) + 0.3529537E+00 ( 9.604eV) + 0.3399976E+00 ( 9.252eV) + 0.3274510E+00 ( 8.910eV) + 0.3197041E+00 ( 8.700eV) + 0.3191456E+00 ( 8.684eV) + 0.3139219E+00 ( 8.542eV) + 0.2970513E+00 ( 8.083eV) + 0.2712096E+00 ( 7.380eV) + 0.2347244E+00 ( 6.387eV) + 0.2112839E+00 ( 5.749eV) + 0.2019563E+00 ( 5.496eV) + 0.1847277E+00 ( 5.027eV) + 0.1819385E+00 ( 4.951eV) + 0.1634202E+00 ( 4.447eV) + 0.1495736E+00 ( 4.070eV) + -0.6311566E-01 ( -1.717eV) + -0.9312217E-01 ( -2.534eV) + -0.1136665E+00 ( -3.093eV) + -0.1265835E+00 ( -3.445eV) + -0.1377315E+00 ( -3.748eV) + -0.1424663E+00 ( -3.877eV) + -0.1766495E+00 ( -4.807eV) + -0.2294981E+00 ( -6.245eV) + -0.2510927E+00 ( -6.833eV) + -0.2872721E+00 ( -7.817eV) + -0.3168302E+00 ( -8.621eV) + -0.4004806E+00 ( -10.898eV) - Total PSPW energy : -0.2085261369E+03 + Total PSPW energy : -0.2085212533E+03 === Spin Contamination === @@ -67229,32 +55963,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00036 0.00712 0.00102 ) - 2 Si ( -0.00036 -0.00712 -0.00102 ) - 3 Si ( 0.00300 -0.00890 0.00036 ) - 4 Si ( -0.00300 0.00890 -0.00036 ) + 1 Si ( -0.00367 0.00184 0.01116 ) + 2 Si ( 0.00367 -0.00184 -0.01116 ) + 3 Si ( 0.00273 -0.00191 -0.00155 ) + 4 Si ( -0.00273 0.00191 0.00155 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00257 -0.00368 -0.00544 ) - 7 Mg ( 0.00257 0.00368 0.00544 ) - 8 O ( -0.00036 0.00222 -0.00320 ) - 9 O ( 0.00036 -0.00222 0.00320 ) - 10 O ( -0.00312 0.01211 -0.00415 ) - 11 O ( 0.00312 -0.01211 0.00415 ) - 12 O ( -0.00479 -0.00193 -0.00864 ) - 13 O ( 0.00479 0.00193 0.00864 ) - 14 O ( 0.00093 0.01048 -0.00057 ) - 15 O ( -0.00093 -0.01048 0.00057 ) - 16 O ( -0.00058 -0.00645 0.00714 ) - 17 O ( 0.00058 0.00645 -0.00714 ) - 18 O ( 0.00400 0.00503 -0.00688 ) - 19 O ( -0.00400 -0.00503 0.00688 ) - 20 H ( 0.00028 0.00048 0.00180 ) - 21 H ( -0.00028 -0.00048 -0.00180 ) + 6 Mg ( -0.00579 -0.00107 -0.00054 ) + 7 Mg ( 0.00579 0.00107 0.00054 ) + 8 O ( -0.00108 0.01322 -0.01177 ) + 9 O ( 0.00108 -0.01322 0.01177 ) + 10 O ( 0.00792 -0.01413 -0.00094 ) + 11 O ( -0.00792 0.01413 0.00094 ) + 12 O ( -0.00277 -0.00625 -0.01190 ) + 13 O ( 0.00277 0.00625 0.01190 ) + 14 O ( -0.00760 0.01740 -0.01474 ) + 15 O ( 0.00760 -0.01740 0.01474 ) + 16 O ( 0.00150 -0.01158 0.00561 ) + 17 O ( -0.00150 0.01158 -0.00561 ) + 18 O ( -0.00572 -0.02542 -0.00499 ) + 19 O ( 0.00572 0.02542 0.00499 ) + 20 H ( -0.00367 0.00523 0.00223 ) + 21 H ( 0.00367 -0.00523 -0.00223 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.394020E-01 - |F|/nion = 0.187628E-02 - max|Fatom|= 0.131771E-01 ( 0.678eV/Angstrom) + |F| = 0.700178E-01 + |F|/nion = 0.333418E-02 + max|Fatom|= 0.265333E-01 ( 1.364eV/Angstrom) pseudopotential is not correctly formatted: @@ -67281,23 +56015,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.00324 -0.01028 0.01132 ) - ( -0.01960 0.00988 -0.01994 ) - ( 0.01703 -0.01792 0.00410 ) + S = ( -0.00408 -0.00821 0.01317 ) + ( -0.01583 0.00472 -0.01875 ) + ( 0.01899 -0.01669 0.00058 ) =================================================== - |S| = 0.41853E-01 - pressure = 0.358E-02 au - = 0.105E+01 Mbar - = 0.105E+03 GPa - = 0.104E+07 atm + |S| = 0.39004E-01 + pressure = 0.407E-03 au + = 0.120E+00 Mbar + = 0.120E+02 GPa + = 0.118E+06 atm - dE/da = -0.00354 - dE/db = 0.00988 - dE/dc = 0.00110 - dE/dalpha = 0.19843 - dE/dbeta = -0.11480 - dE/dgamma = 0.13987 + dE/da = -0.00433 + dE/db = 0.00472 + dE/dc = -0.00256 + dE/dalpha = 0.18473 + dE/dbeta = -0.12793 + dE/dgamma = 0.11533 output psi filename:/scratch/talc2/talc2.movecs @@ -67306,47 +56040,6672 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.307946E+01 - main loop : 0.992286E+01 - epilogue : 0.382149E-01 - total : 0.130405E+02 - cputime/step: 0.283510E+00 ( 35 evalulations, 15 linesearches) + prologue : 0.304384E+01 + main loop : 0.170159E+02 + epilogue : 0.366530E-01 + total : 0.200964E+02 + cputime/step: 0.220986E+00 ( 77 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.686982E-01 0.196280E-02 - dot products : 0.119475E+01 0.341358E-01 - geodesic : 0.907480E+00 0.259280E-01 - ffm_dgemm : 0.178549E+00 0.510141E-02 - fmf_dgemm : 0.696289E+00 0.198940E-01 - m_diagonalize : 0.182469E-01 0.521340E-03 + FFTs : 0.121403E+00 0.157667E-02 + dot products : 0.270099E+01 0.350778E-01 + geodesic : 0.228501E+01 0.296754E-01 + ffm_dgemm : 0.409370E+00 0.531649E-02 + fmf_dgemm : 0.173541E+01 0.225378E-01 + m_diagonalize : 0.403209E-01 0.523648E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.123693E+00 0.353410E-02 - local pseudopotentials : 0.450397E-02 0.128685E-03 - non-local pseudopotentials : 0.159509E+01 0.455740E-01 - hartree potentials : 0.500393E-02 0.142969E-03 - ion-ion interaction : 0.153707E+01 0.439162E-01 - structure factors : 0.601273E-01 0.171792E-02 - phase factors : 0.610352E-04 0.174386E-05 - masking and packing : 0.187462E+00 0.535607E-02 - queue fft : 0.159768E+01 0.456481E-01 - queue fft (serial) : 0.882040E+00 0.252011E-01 - queue fft (message passing): 0.589533E+00 0.168438E-01 + exchange correlation : 0.271377E+00 0.352438E-02 + local pseudopotentials : 0.427508E-02 0.555206E-04 + non-local pseudopotentials : 0.350879E+01 0.455686E-01 + hartree potentials : 0.119505E-01 0.155201E-03 + ion-ion interaction : 0.213293E+01 0.277003E-01 + structure factors : 0.111221E+00 0.144443E-02 + phase factors : 0.829697E-04 0.107753E-05 + masking and packing : 0.360703E+00 0.468445E-02 + queue fft : 0.360138E+01 0.467711E-01 + queue fft (serial) : 0.193495E+01 0.251292E-01 + queue fft (message passing): 0.135828E+01 0.176400E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:43:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:54:47 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 57 -208.52613688 1.6D-03 0.19843 0.05800 0.00002 0.00006 3157.2 +@ 49 -208.52125326 -2.1D-03 0.27884 0.09090 0.00147 0.00644 2791.5 + + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973646192120 47.99999999999999 2.6353807879786473E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.111 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.347 0.763 9.621 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.009 0.573 -0.047 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.962 c= 9.745 + alpha= 85.508 beta= 97.868 gamma= 89.055 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64222928 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084989124E+03 -0.33799E-04 0.61118E-02 + 20 -0.2084989747E+03 -0.50808E-06 0.15143E-05 + 30 -0.2084989758E+03 -0.14250E-07 0.30744E-07 + 40 -0.2084989759E+03 -0.95679E-09 0.44933E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084989759E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2412263645E+02 ( 0.50255E+00/electron) + hartree energy : 0.4595569216E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5251139426E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020497137E+03 ( -0.96214E+01/ion) + + kinetic (planewave) : 0.1474699253E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441001312E+03 ( -0.30021E+01/electron) + V_nl (planewave) : -0.3263354121E+01 ( -0.67987E-01/electron) + V_Coul (planewave) : 0.9191138433E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6789518782E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8364233493E+00 + + orbital energies: + 0.7056006E+00 ( 19.201eV) + 0.6122838E+00 ( 16.661eV) + 0.5778008E+00 ( 15.723eV) + 0.5624370E+00 ( 15.305eV) + 0.5570085E+00 ( 15.157eV) + 0.5482903E+00 ( 14.920eV) + 0.5426110E+00 ( 14.765eV) + 0.5410029E+00 ( 14.722eV) + 0.5272356E+00 ( 14.347eV) + 0.5152949E+00 ( 14.022eV) + 0.5046099E+00 ( 13.731eV) + 0.4946916E+00 ( 13.461eV) + 0.4730416E+00 ( 12.872eV) + 0.4637961E+00 ( 12.621eV) + 0.4624536E+00 ( 12.584eV) + 0.4306221E+00 ( 11.718eV) + 0.4254185E+00 ( 11.576eV) + 0.4196360E+00 ( 11.419eV) + 0.4005556E+00 ( 10.900eV) + 0.3890300E+00 ( 10.586eV) + 0.3600071E+00 ( 9.796eV) + 0.3528226E+00 ( 9.601eV) + 0.3406217E+00 ( 9.269eV) + 0.3279670E+00 ( 8.925eV) + 0.3203911E+00 ( 8.718eV) + 0.3190510E+00 ( 8.682eV) + 0.3150768E+00 ( 8.574eV) + 0.2970561E+00 ( 8.083eV) + 0.2722695E+00 ( 7.409eV) + 0.2348853E+00 ( 6.392eV) + 0.2122368E+00 ( 5.775eV) + 0.2031531E+00 ( 5.528eV) + 0.1843450E+00 ( 5.016eV) + 0.1828487E+00 ( 4.976eV) + 0.1658161E+00 ( 4.512eV) + 0.1514432E+00 ( 4.121eV) + -0.6053641E-01 ( -1.647eV) + -0.9294110E-01 ( -2.529eV) + -0.1131621E+00 ( -3.079eV) + -0.1285755E+00 ( -3.499eV) + -0.1371995E+00 ( -3.733eV) + -0.1432265E+00 ( -3.897eV) + -0.1762350E+00 ( -4.796eV) + -0.2287089E+00 ( -6.224eV) + -0.2520318E+00 ( -6.858eV) + -0.2846279E+00 ( -7.745eV) + -0.3153715E+00 ( -8.582eV) + -0.3994772E+00 ( -10.870eV) + + Total PSPW energy : -0.2084989759E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305705E+01 + main loop : 0.139951E+02 + epilogue : 0.370281E-01 + total : 0.170891E+02 + cputime/step: 0.164648E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106016E+00 0.124725E-02 + dot products : 0.295466E+01 0.347607E-01 + geodesic : 0.247480E+01 0.291153E-01 + ffm_dgemm : 0.459674E+00 0.540793E-02 + fmf_dgemm : 0.196729E+01 0.231446E-01 + m_diagonalize : 0.457487E-01 0.538220E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299672E+00 0.352556E-02 + local pseudopotentials : 0.551939E-03 0.649340E-05 + non-local pseudopotentials : 0.381141E+01 0.448401E-01 + hartree potentials : 0.136843E-01 0.160991E-03 + ion-ion interaction : 0.118292E+01 0.139167E-01 + structure factors : 0.102633E+00 0.120745E-02 + phase factors : 0.627041E-04 0.737695E-06 + masking and packing : 0.392668E+00 0.461962E-02 + queue fft : 0.407243E+01 0.479109E-01 + queue fft (serial) : 0.214846E+01 0.252760E-01 + queue fft (message passing): 0.157295E+01 0.185052E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:04 2011 <<< + Line search: + step= 0.90 grad=-4.5D-03 hess= 3.3D-02 energy= -208.498976 mode=bracket + new step= 0.07 predicted energy= -208.521410 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991354822851 48.00000000000000 8.6451771494466811E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.696 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.907 beta= 97.787 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64147011 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085193710E+03 -0.29468E-04 0.52460E-02 + 20 -0.2085194255E+03 -0.45019E-06 0.12914E-05 + 30 -0.2085194265E+03 -0.12397E-07 0.27201E-07 + 40 -0.2085194265E+03 -0.65430E-09 0.44036E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085194265E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406696312E+02 ( 0.50140E+00/electron) + hartree energy : 0.4604656574E+02 ( 0.95930E+00/electron) + exc-corr energy : -0.5251111387E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019242349E+03 ( -0.96154E+01/ion) + + kinetic (planewave) : 0.1475037544E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443401960E+03 ( -0.30071E+01/electron) + V_nl (planewave) : -0.3294201854E+01 ( -0.68629E-01/electron) + V_Coul (planewave) : 0.9209313148E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6789552488E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368383014E+00 + + orbital energies: + 0.7061004E+00 ( 19.214eV) + 0.6121183E+00 ( 16.657eV) + 0.5783734E+00 ( 15.738eV) + 0.5625477E+00 ( 15.308eV) + 0.5559401E+00 ( 15.128eV) + 0.5492448E+00 ( 14.946eV) + 0.5404087E+00 ( 14.705eV) + 0.5399399E+00 ( 14.693eV) + 0.5254161E+00 ( 14.297eV) + 0.5148930E+00 ( 14.011eV) + 0.5045335E+00 ( 13.729eV) + 0.4961093E+00 ( 13.500eV) + 0.4741575E+00 ( 12.903eV) + 0.4624039E+00 ( 12.583eV) + 0.4610699E+00 ( 12.546eV) + 0.4291745E+00 ( 11.679eV) + 0.4238083E+00 ( 11.533eV) + 0.4181917E+00 ( 11.380eV) + 0.4016565E+00 ( 10.930eV) + 0.3867652E+00 ( 10.525eV) + 0.3587078E+00 ( 9.761eV) + 0.3529461E+00 ( 9.604eV) + 0.3400240E+00 ( 9.253eV) + 0.3274912E+00 ( 8.912eV) + 0.3197423E+00 ( 8.701eV) + 0.3192246E+00 ( 8.687eV) + 0.3139527E+00 ( 8.543eV) + 0.2970462E+00 ( 8.083eV) + 0.2712651E+00 ( 7.382eV) + 0.2347666E+00 ( 6.388eV) + 0.2113713E+00 ( 5.752eV) + 0.2020941E+00 ( 5.499eV) + 0.1847043E+00 ( 5.026eV) + 0.1820129E+00 ( 4.953eV) + 0.1636389E+00 ( 4.453eV) + 0.1497151E+00 ( 4.074eV) + -0.6293620E-01 ( -1.713eV) + -0.9310283E-01 ( -2.533eV) + -0.1136387E+00 ( -3.092eV) + -0.1267680E+00 ( -3.450eV) + -0.1376944E+00 ( -3.747eV) + -0.1425118E+00 ( -3.878eV) + -0.1766180E+00 ( -4.806eV) + -0.2294409E+00 ( -6.243eV) + -0.2511801E+00 ( -6.835eV) + -0.2870529E+00 ( -7.811eV) + -0.3167290E+00 ( -8.619eV) + -0.4004016E+00 ( -10.896eV) + + Total PSPW energy : -0.2085194265E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306003E+01 + main loop : 0.148851E+02 + epilogue : 0.368259E-01 + total : 0.179819E+02 + cputime/step: 0.167248E+00 ( 89 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.111165E+00 0.124905E-02 + dot products : 0.316700E+01 0.355843E-01 + geodesic : 0.268232E+01 0.301384E-01 + ffm_dgemm : 0.476133E+00 0.534981E-02 + fmf_dgemm : 0.210733E+01 0.236779E-01 + m_diagonalize : 0.467043E-01 0.524767E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.313329E+00 0.352055E-02 + local pseudopotentials : 0.559092E-03 0.628193E-05 + non-local pseudopotentials : 0.411779E+01 0.462673E-01 + hartree potentials : 0.145714E-01 0.163724E-03 + ion-ion interaction : 0.118265E+01 0.132882E-01 + structure factors : 0.105395E+00 0.118422E-02 + phase factors : 0.679493E-04 0.763475E-06 + masking and packing : 0.411757E+00 0.462648E-02 + queue fft : 0.428633E+01 0.481610E-01 + queue fft (serial) : 0.224692E+01 0.252462E-01 + queue fft (message passing): 0.166891E+01 0.187518E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.691 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.932 beta= 97.782 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142340 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213308E+03 -0.19446E-06 0.22075E-04 + 20 -0.2085213311E+03 -0.35566E-08 0.15178E-07 + 30 -0.2085213312E+03 -0.98487E-09 0.94705E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213312E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406359534E+02 ( 0.50132E+00/electron) + hartree energy : 0.4605325608E+02 ( 0.95944E+00/electron) + exc-corr energy : -0.5251133591E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019161997E+03 ( -0.96151E+01/ion) + + kinetic (planewave) : 0.1475091234E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443577621E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3298412975E+01 ( -0.68717E-01/electron) + V_Coul (planewave) : 0.9210651216E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789586517E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368670711E+00 + + orbital energies: + 0.7061188E+00 ( 19.215eV) + 0.6121291E+00 ( 16.657eV) + 0.5783908E+00 ( 15.739eV) + 0.5625549E+00 ( 15.308eV) + 0.5559872E+00 ( 15.129eV) + 0.5492365E+00 ( 14.946eV) + 0.5402772E+00 ( 14.702eV) + 0.5399635E+00 ( 14.693eV) + 0.5253564E+00 ( 14.296eV) + 0.5148723E+00 ( 14.010eV) + 0.5045291E+00 ( 13.729eV) + 0.4962250E+00 ( 13.503eV) + 0.4741289E+00 ( 12.902eV) + 0.4622928E+00 ( 12.580eV) + 0.4609655E+00 ( 12.544eV) + 0.4290871E+00 ( 11.676eV) + 0.4236540E+00 ( 11.528eV) + 0.4180937E+00 ( 11.377eV) + 0.4017350E+00 ( 10.932eV) + 0.3866333E+00 ( 10.521eV) + 0.3586564E+00 ( 9.760eV) + 0.3529383E+00 ( 9.604eV) + 0.3400137E+00 ( 9.252eV) + 0.3274557E+00 ( 8.911eV) + 0.3197131E+00 ( 8.700eV) + 0.3191463E+00 ( 8.684eV) + 0.3139434E+00 ( 8.543eV) + 0.2970521E+00 ( 8.083eV) + 0.2712235E+00 ( 7.380eV) + 0.2347279E+00 ( 6.387eV) + 0.2113060E+00 ( 5.750eV) + 0.2019789E+00 ( 5.496eV) + 0.1847246E+00 ( 5.027eV) + 0.1819582E+00 ( 4.951eV) + 0.1634609E+00 ( 4.448eV) + 0.1496116E+00 ( 4.071eV) + -0.6306504E-01 ( -1.716eV) + -0.9311687E-01 ( -2.534eV) + -0.1136517E+00 ( -3.093eV) + -0.1266182E+00 ( -3.445eV) + -0.1377181E+00 ( -3.748eV) + -0.1424753E+00 ( -3.877eV) + -0.1766358E+00 ( -4.807eV) + -0.2294805E+00 ( -6.245eV) + -0.2511076E+00 ( -6.833eV) + -0.2872168E+00 ( -7.816eV) + -0.3167997E+00 ( -8.621eV) + -0.4004585E+00 ( -10.897eV) + + Total PSPW energy : -0.2085213312E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304746E+01 + main loop : 0.926326E+01 + epilogue : 0.363860E-01 + total : 0.123471E+02 + cputime/step: 0.168423E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.692835E-01 0.125970E-02 + dot products : 0.194229E+01 0.353143E-01 + geodesic : 0.166706E+01 0.303101E-01 + ffm_dgemm : 0.294835E+00 0.536064E-02 + fmf_dgemm : 0.124619E+01 0.226579E-01 + m_diagonalize : 0.295613E-01 0.537478E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193841E+00 0.352438E-02 + local pseudopotentials : 0.571966E-03 0.103994E-04 + non-local pseudopotentials : 0.246910E+01 0.448927E-01 + hartree potentials : 0.884008E-02 0.160729E-03 + ion-ion interaction : 0.887142E+00 0.161299E-01 + structure factors : 0.719903E-01 0.130891E-02 + phase factors : 0.669956E-04 0.121810E-05 + masking and packing : 0.257320E+00 0.467854E-02 + queue fft : 0.261491E+01 0.475438E-01 + queue fft (serial) : 0.138135E+01 0.251155E-01 + queue fft (message passing): 0.100720E+01 0.183127E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:34 2011 <<< +warning: line search wanted E= -208.521410 found E= -208.519427 Backtracked to alpha= 0.02 + + -------- + Step 50 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99975569 5.47434821 3.02078351 + 2 Si 14.0000 4.38765622 6.29030921 6.60786471 + 3 Si 14.0000 1.97902614 10.00552540 3.34738471 + 4 Si 14.0000 3.40838576 1.75913202 6.28126351 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.30004052 9.13311559 8.76649638 + 7 Mg 12.0000 4.08737139 2.63154184 0.86215184 + 8 O 8.0000 0.11244658 8.29619803 1.67455878 + 9 O 8.0000 5.27496532 3.46845939 7.95408944 + 10 O 8.0000 3.45665062 7.26920989 3.50244678 + 11 O 8.0000 1.93076129 4.49544753 6.12620144 + 12 O 8.0000 0.63490187 5.80735220 9.56411062 + 13 O 8.0000 4.75251004 5.95730523 0.06453761 + 14 O 8.0000 1.28517047 2.07348176 2.35198285 + 15 O 8.0000 4.10224144 9.69117567 7.27666537 + 16 O 8.0000 4.61630897 11.30174723 3.58824041 + 17 O 8.0000 0.77110293 0.46291020 6.04040781 + 18 O 8.0000 0.16686139 7.70204920 5.66716003 + 19 O 8.0000 5.22055051 4.06260822 3.96148819 + 20 H 1.0000 5.65110844 9.15708523 4.87760354 + 21 H 1.0000 -0.26369654 2.60757220 4.75104468 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.691 9.629 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.932 beta= 97.782 gamma= 89.095 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:34 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.691 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.932 beta= 97.782 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142340 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213312E+03 -0.41008E-09 0.44333E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213312E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406359546E+02 ( 0.50132E+00/electron) + hartree energy : 0.4605325620E+02 ( 0.95944E+00/electron) + exc-corr energy : -0.5251133587E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019161997E+03 ( -0.96151E+01/ion) + + kinetic (planewave) : 0.1475091234E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443577617E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3298413560E+01 ( -0.68717E-01/electron) + V_Coul (planewave) : 0.9210651239E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789586513E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368670703E+00 + + orbital energies: + 0.7061188E+00 ( 19.215eV) + 0.6121291E+00 ( 16.657eV) + 0.5783908E+00 ( 15.739eV) + 0.5625549E+00 ( 15.308eV) + 0.5559872E+00 ( 15.129eV) + 0.5492365E+00 ( 14.946eV) + 0.5402772E+00 ( 14.702eV) + 0.5399635E+00 ( 14.693eV) + 0.5253564E+00 ( 14.296eV) + 0.5148723E+00 ( 14.010eV) + 0.5045291E+00 ( 13.729eV) + 0.4962250E+00 ( 13.503eV) + 0.4741289E+00 ( 12.902eV) + 0.4622928E+00 ( 12.580eV) + 0.4609655E+00 ( 12.544eV) + 0.4290871E+00 ( 11.676eV) + 0.4236541E+00 ( 11.528eV) + 0.4180937E+00 ( 11.377eV) + 0.4017350E+00 ( 10.932eV) + 0.3866334E+00 ( 10.521eV) + 0.3586564E+00 ( 9.760eV) + 0.3529384E+00 ( 9.604eV) + 0.3400137E+00 ( 9.252eV) + 0.3274557E+00 ( 8.911eV) + 0.3197131E+00 ( 8.700eV) + 0.3191463E+00 ( 8.684eV) + 0.3139433E+00 ( 8.543eV) + 0.2970521E+00 ( 8.083eV) + 0.2712235E+00 ( 7.380eV) + 0.2347278E+00 ( 6.387eV) + 0.2113060E+00 ( 5.750eV) + 0.2019789E+00 ( 5.496eV) + 0.1847246E+00 ( 5.027eV) + 0.1819582E+00 ( 4.951eV) + 0.1634609E+00 ( 4.448eV) + 0.1496117E+00 ( 4.071eV) + -0.6306501E-01 ( -1.716eV) + -0.9311690E-01 ( -2.534eV) + -0.1136517E+00 ( -3.093eV) + -0.1266182E+00 ( -3.445eV) + -0.1377181E+00 ( -3.748eV) + -0.1424753E+00 ( -3.877eV) + -0.1766358E+00 ( -4.807eV) + -0.2294805E+00 ( -6.245eV) + -0.2511076E+00 ( -6.833eV) + -0.2872168E+00 ( -7.816eV) + -0.3167997E+00 ( -8.621eV) + -0.4004585E+00 ( -10.897eV) + + Total PSPW energy : -0.2085213312E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00363 0.00184 0.01111 ) + 2 Si ( 0.00363 -0.00184 -0.01111 ) + 3 Si ( 0.00266 -0.00204 -0.00151 ) + 4 Si ( -0.00266 0.00204 0.00151 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00579 -0.00108 -0.00057 ) + 7 Mg ( 0.00579 0.00108 0.00057 ) + 8 O ( -0.00114 0.01318 -0.01176 ) + 9 O ( 0.00114 -0.01318 0.01176 ) + 10 O ( 0.00783 -0.01399 -0.00095 ) + 11 O ( -0.00783 0.01399 0.00095 ) + 12 O ( -0.00284 -0.00614 -0.01179 ) + 13 O ( 0.00284 0.00614 0.01179 ) + 14 O ( -0.00761 0.01731 -0.01462 ) + 15 O ( 0.00761 -0.01731 0.01462 ) + 16 O ( 0.00159 -0.01147 0.00561 ) + 17 O ( -0.00159 0.01147 -0.00561 ) + 18 O ( -0.00570 -0.02518 -0.00500 ) + 19 O ( 0.00570 0.02518 0.00500 ) + 20 H ( -0.00360 0.00523 0.00222 ) + 21 H ( 0.00360 -0.00523 -0.00222 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.695395E-01 + |F|/nion = 0.331140E-02 + max|Fatom|= 0.262939E-01 ( 1.352eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00406 -0.00819 0.01309 ) + ( -0.01575 0.00468 -0.01851 ) + ( 0.01886 -0.01647 0.00053 ) + =================================================== + |S| = 0.38660E-01 + pressure = 0.384E-03 au + = 0.113E+00 Mbar + = 0.113E+02 GPa + = 0.112E+06 atm + + + dE/da = -0.00431 + dE/db = 0.00468 + dE/dc = -0.00258 + dE/dalpha = 0.18230 + dE/dbeta = -0.12709 + dE/dgamma = 0.11474 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223725E+00 + main loop : 0.559953E+01 + epilogue : 0.366800E-01 + total : 0.585993E+01 + cputime/step: 0.139988E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341864E-01 0.854659E-02 + dot products : 0.369582E+00 0.923956E-01 + geodesic : 0.465517E-01 0.116379E-01 + ffm_dgemm : 0.135441E-01 0.338602E-02 + fmf_dgemm : 0.424023E-01 0.106006E-01 + m_diagonalize : 0.240207E-02 0.600517E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140960E-01 0.352401E-02 + local pseudopotentials : 0.434399E-02 0.108600E-02 + non-local pseudopotentials : 0.596533E+00 0.149133E+00 + hartree potentials : 0.674009E-03 0.168502E-03 + ion-ion interaction : 0.124259E+01 0.310648E+00 + structure factors : 0.315402E-01 0.788504E-02 + phase factors : 0.722408E-04 0.180602E-04 + masking and packing : 0.444453E-01 0.111113E-01 + queue fft : 0.187099E+00 0.467747E-01 + queue fft (serial) : 0.100274E+00 0.250686E-01 + queue fft (message passing): 0.707886E-01 0.176972E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 50 -208.52133115 -7.8D-05 0.27613 0.09021 0.00003 0.00015 2844.8 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969723528673 48.00000000000000 3.0276471326828869E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.111 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.349 0.768 9.620 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.009 0.573 -0.047 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.962 c= 9.745 + alpha= 85.480 beta= 97.878 gamma= 89.051 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64229940 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084978092E+03 -0.47188E-04 0.96830E-02 + 20 -0.2084978959E+03 -0.72143E-06 0.19235E-05 + 30 -0.2084978975E+03 -0.18014E-07 0.46098E-07 + 40 -0.2084978975E+03 -0.68836E-09 0.55150E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084978975E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2413120946E+02 ( 0.50273E+00/electron) + hartree energy : 0.4593676887E+02 ( 0.95702E+00/electron) + exc-corr energy : -0.5250923952E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020753335E+03 ( -0.96226E+01/ion) + + kinetic (planewave) : 0.1474542920E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1440500519E+03 ( -0.30010E+01/electron) + V_nl (planewave) : -0.3254333440E+01 ( -0.67799E-01/electron) + V_Coul (planewave) : 0.9187353774E+02 ( 0.19140E+01/electron) + V_xc. (planewave) : -0.6789223494E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8363478666E+00 + + orbital energies: + 0.7054381E+00 ( 19.196eV) + 0.6121529E+00 ( 16.658eV) + 0.5774797E+00 ( 15.714eV) + 0.5622565E+00 ( 15.300eV) + 0.5568502E+00 ( 15.153eV) + 0.5477115E+00 ( 14.904eV) + 0.5428382E+00 ( 14.771eV) + 0.5412081E+00 ( 14.727eV) + 0.5276090E+00 ( 14.357eV) + 0.5151368E+00 ( 14.018eV) + 0.5045978E+00 ( 13.731eV) + 0.4946581E+00 ( 13.460eV) + 0.4727805E+00 ( 12.865eV) + 0.4640562E+00 ( 12.628eV) + 0.4629625E+00 ( 12.598eV) + 0.4306329E+00 ( 11.718eV) + 0.4258118E+00 ( 11.587eV) + 0.4197527E+00 ( 11.422eV) + 0.4004134E+00 ( 10.896eV) + 0.3893838E+00 ( 10.596eV) + 0.3603926E+00 ( 9.807eV) + 0.3528660E+00 ( 9.602eV) + 0.3408168E+00 ( 9.274eV) + 0.3277442E+00 ( 8.918eV) + 0.3206953E+00 ( 8.727eV) + 0.3190908E+00 ( 8.683eV) + 0.3152721E+00 ( 8.579eV) + 0.2971841E+00 ( 8.087eV) + 0.2725413E+00 ( 7.416eV) + 0.2347011E+00 ( 6.387eV) + 0.2123375E+00 ( 5.778eV) + 0.2032883E+00 ( 5.532eV) + 0.1842901E+00 ( 5.015eV) + 0.1828699E+00 ( 4.976eV) + 0.1663535E+00 ( 4.527eV) + 0.1520018E+00 ( 4.136eV) + -0.5987379E-01 ( -1.629eV) + -0.9309546E-01 ( -2.533eV) + -0.1133107E+00 ( -3.083eV) + -0.1289790E+00 ( -3.510eV) + -0.1371945E+00 ( -3.733eV) + -0.1433238E+00 ( -3.900eV) + -0.1759208E+00 ( -4.787eV) + -0.2284216E+00 ( -6.216eV) + -0.2524778E+00 ( -6.870eV) + -0.2837773E+00 ( -7.722eV) + -0.3149470E+00 ( -8.570eV) + -0.3992498E+00 ( -10.864eV) + + Total PSPW energy : -0.2084978975E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305761E+01 + main loop : 0.142037E+02 + epilogue : 0.378480E-01 + total : 0.172991E+02 + cputime/step: 0.163261E+00 ( 87 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.109048E+00 0.125342E-02 + dot products : 0.292547E+01 0.336261E-01 + geodesic : 0.265882E+01 0.305612E-01 + ffm_dgemm : 0.470090E+00 0.540334E-02 + fmf_dgemm : 0.207573E+01 0.238590E-01 + m_diagonalize : 0.467966E-01 0.537891E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.306013E+00 0.351739E-02 + local pseudopotentials : 0.563860E-03 0.648115E-05 + non-local pseudopotentials : 0.379732E+01 0.436474E-01 + hartree potentials : 0.141032E-01 0.162105E-03 + ion-ion interaction : 0.118269E+01 0.135942E-01 + structure factors : 0.102886E+00 0.118259E-02 + phase factors : 0.672340E-04 0.772805E-06 + masking and packing : 0.392926E+00 0.451639E-02 + queue fft : 0.411162E+01 0.472600E-01 + queue fft (serial) : 0.219111E+01 0.251851E-01 + queue fft (message passing): 0.156451E+01 0.179828E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:57 2011 <<< + Line search: + step= 0.90 grad=-5.7D-03 hess= 3.5D-02 energy= -208.497898 mode=bracket + new step= 0.08 predicted energy= -208.521561 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991364824434 48.00000000000001 8.6351755655300622E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.698 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.891 beta= 97.791 gamma= 89.091 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64150068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176320E+03 -0.39774E-04 0.80667E-02 + 20 -0.2085177052E+03 -0.60844E-06 0.15702E-05 + 30 -0.2085177065E+03 -0.14967E-07 0.41834E-07 + 40 -0.2085177065E+03 -0.89580E-09 0.50634E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085177065E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2406976356E+02 ( 0.50145E+00/electron) + hartree energy : 0.4604070173E+02 ( 0.95918E+00/electron) + exc-corr energy : -0.5251069025E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019310090E+03 ( -0.96158E+01/ion) + + kinetic (planewave) : 0.1474972573E+03 ( 0.30729E+01/electron) + V_local (planewave) : -0.1443247010E+03 ( -0.30068E+01/electron) + V_nl (planewave) : -0.3289265373E+01 ( -0.68526E-01/electron) + V_Coul (planewave) : 0.9208140346E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6789493083E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368121279E+00 + + orbital energies: + 0.7060671E+00 ( 19.213eV) + 0.6121029E+00 ( 16.656eV) + 0.5783204E+00 ( 15.737eV) + 0.5624846E+00 ( 15.306eV) + 0.5558879E+00 ( 15.127eV) + 0.5492058E+00 ( 14.945eV) + 0.5405071E+00 ( 14.708eV) + 0.5402353E+00 ( 14.701eV) + 0.5255083E+00 ( 14.300eV) + 0.5148862E+00 ( 14.011eV) + 0.5045287E+00 ( 13.729eV) + 0.4960674E+00 ( 13.499eV) + 0.4740736E+00 ( 12.900eV) + 0.4624905E+00 ( 12.585eV) + 0.4611496E+00 ( 12.549eV) + 0.4292293E+00 ( 11.680eV) + 0.4238493E+00 ( 11.534eV) + 0.4182754E+00 ( 11.382eV) + 0.4016509E+00 ( 10.930eV) + 0.3869004E+00 ( 10.528eV) + 0.3587784E+00 ( 9.763eV) + 0.3530140E+00 ( 9.606eV) + 0.3400546E+00 ( 9.253eV) + 0.3274827E+00 ( 8.911eV) + 0.3197772E+00 ( 8.702eV) + 0.3192249E+00 ( 8.687eV) + 0.3140140E+00 ( 8.545eV) + 0.2970666E+00 ( 8.084eV) + 0.2712998E+00 ( 7.383eV) + 0.2347377E+00 ( 6.388eV) + 0.2114270E+00 ( 5.753eV) + 0.2021588E+00 ( 5.501eV) + 0.1846790E+00 ( 5.025eV) + 0.1820379E+00 ( 4.954eV) + 0.1637571E+00 ( 4.456eV) + 0.1498097E+00 ( 4.077eV) + -0.6282053E-01 ( -1.709eV) + -0.9314046E-01 ( -2.535eV) + -0.1136484E+00 ( -3.093eV) + -0.1268770E+00 ( -3.453eV) + -0.1376895E+00 ( -3.747eV) + -0.1425434E+00 ( -3.879eV) + -0.1765851E+00 ( -4.805eV) + -0.2294020E+00 ( -6.242eV) + -0.2512534E+00 ( -6.837eV) + -0.2869004E+00 ( -7.807eV) + -0.3166446E+00 ( -8.616eV) + -0.4003536E+00 ( -10.894eV) + + Total PSPW energy : -0.2085177065E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306010E+01 + main loop : 0.139192E+02 + epilogue : 0.388210E-01 + total : 0.170181E+02 + cputime/step: 0.159991E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.107589E+00 0.123666E-02 + dot products : 0.286168E+01 0.328929E-01 + geodesic : 0.250031E+01 0.287392E-01 + ffm_dgemm : 0.457784E+00 0.526189E-02 + fmf_dgemm : 0.195313E+01 0.224497E-01 + m_diagonalize : 0.454733E-01 0.522682E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.305987E+00 0.351709E-02 + local pseudopotentials : 0.567913E-03 0.652774E-05 + non-local pseudopotentials : 0.366248E+01 0.420974E-01 + hartree potentials : 0.138943E-01 0.159705E-03 + ion-ion interaction : 0.118267E+01 0.135939E-01 + structure factors : 0.102194E+00 0.117464E-02 + phase factors : 0.619888E-04 0.712515E-06 + masking and packing : 0.392061E+00 0.450645E-02 + queue fft : 0.410207E+01 0.471502E-01 + queue fft (serial) : 0.219277E+01 0.252043E-01 + queue fft (message passing): 0.156025E+01 0.179339E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:56:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.693 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.922 beta= 97.784 gamma= 89.094 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144270 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214447E+03 -0.35775E-06 0.47113E-04 + 20 -0.2085214454E+03 -0.72909E-08 0.37578E-07 + 30 -0.2085214454E+03 -0.77065E-09 0.30567E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214454E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406498415E+02 ( 0.50135E+00/electron) + hartree energy : 0.4605104856E+02 ( 0.95940E+00/electron) + exc-corr energy : -0.5251139402E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019199117E+03 ( -0.96152E+01/ion) + + kinetic (planewave) : 0.1475093652E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443522314E+03 ( -0.30073E+01/electron) + V_nl (planewave) : -0.3298322093E+01 ( -0.68715E-01/electron) + V_Coul (planewave) : 0.9210209712E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6789592466E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368579235E+00 + + orbital energies: + 0.7061031E+00 ( 19.214eV) + 0.6121347E+00 ( 16.657eV) + 0.5783743E+00 ( 15.738eV) + 0.5625364E+00 ( 15.308eV) + 0.5559706E+00 ( 15.129eV) + 0.5492078E+00 ( 14.945eV) + 0.5403185E+00 ( 14.703eV) + 0.5399745E+00 ( 14.694eV) + 0.5254094E+00 ( 14.297eV) + 0.5148810E+00 ( 14.011eV) + 0.5045339E+00 ( 13.729eV) + 0.4961968E+00 ( 13.502eV) + 0.4740853E+00 ( 12.901eV) + 0.4623455E+00 ( 12.581eV) + 0.4610022E+00 ( 12.545eV) + 0.4291223E+00 ( 11.677eV) + 0.4236935E+00 ( 11.529eV) + 0.4181131E+00 ( 11.378eV) + 0.4016987E+00 ( 10.931eV) + 0.3866870E+00 ( 10.522eV) + 0.3586909E+00 ( 9.761eV) + 0.3529219E+00 ( 9.604eV) + 0.3400370E+00 ( 9.253eV) + 0.3274562E+00 ( 8.911eV) + 0.3197298E+00 ( 8.700eV) + 0.3191486E+00 ( 8.685eV) + 0.3139717E+00 ( 8.544eV) + 0.2970567E+00 ( 8.083eV) + 0.2712456E+00 ( 7.381eV) + 0.2347273E+00 ( 6.387eV) + 0.2113339E+00 ( 5.751eV) + 0.2020078E+00 ( 5.497eV) + 0.1847191E+00 ( 5.027eV) + 0.1819810E+00 ( 4.952eV) + 0.1635196E+00 ( 4.450eV) + 0.1496682E+00 ( 4.073eV) + -0.6299118E-01 ( -1.714eV) + -0.9311459E-01 ( -2.534eV) + -0.1136376E+00 ( -3.092eV) + -0.1266673E+00 ( -3.447eV) + -0.1377025E+00 ( -3.747eV) + -0.1424850E+00 ( -3.877eV) + -0.1766121E+00 ( -4.806eV) + -0.2294535E+00 ( -6.244eV) + -0.2511344E+00 ( -6.834eV) + -0.2871337E+00 ( -7.813eV) + -0.3167528E+00 ( -8.619eV) + -0.4004270E+00 ( -10.896eV) + + Total PSPW energy : -0.2085214454E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304730E+01 + main loop : 0.985976E+01 + epilogue : 0.366058E-01 + total : 0.129437E+02 + cputime/step: 0.161635E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.764165E-01 0.125273E-02 + dot products : 0.195836E+01 0.321042E-01 + geodesic : 0.181317E+01 0.297241E-01 + ffm_dgemm : 0.321816E+00 0.527567E-02 + fmf_dgemm : 0.138443E+01 0.226956E-01 + m_diagonalize : 0.326233E-01 0.534808E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214867E+00 0.352241E-02 + local pseudopotentials : 0.622034E-03 0.101973E-04 + non-local pseudopotentials : 0.255764E+01 0.419285E-01 + hartree potentials : 0.963902E-02 0.158017E-03 + ion-ion interaction : 0.886752E+00 0.145369E-01 + structure factors : 0.738583E-01 0.121079E-02 + phase factors : 0.870228E-04 0.142660E-05 + masking and packing : 0.277117E+00 0.454290E-02 + queue fft : 0.286222E+01 0.469216E-01 + queue fft (serial) : 0.152143E+01 0.249415E-01 + queue fft (message passing): 0.109292E+01 0.179167E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:56:27 2011 <<< +warning: line search wanted E= -208.521561 found E= -208.517707 Backtracked to alpha= 0.02 + + -------- + Step 51 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99969039 5.47496244 3.02091301 + 2 Si 14.0000 4.38739847 6.29141463 6.60755669 + 3 Si 14.0000 1.97906763 10.00612796 3.34725529 + 4 Si 14.0000 3.40802123 1.76024911 6.28121441 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29951159 9.13462711 8.76633830 + 7 Mg 12.0000 4.08757727 2.63174995 0.86213139 + 8 O 8.0000 0.11253879 8.29657380 1.67452022 + 9 O 8.0000 5.27455007 3.46980327 7.95394947 + 10 O 8.0000 3.45698710 7.26950734 3.50219813 + 11 O 8.0000 1.93010176 4.49686973 6.12627156 + 12 O 8.0000 0.63463764 5.80894334 9.56377912 + 13 O 8.0000 4.75245122 5.95743373 0.06469057 + 14 O 8.0000 1.28501198 2.07411455 2.35163348 + 15 O 8.0000 4.10207688 9.69226252 7.27683621 + 16 O 8.0000 4.61613259 11.30220352 3.58826000 + 17 O 8.0000 0.77095628 0.46417355 6.04020969 + 18 O 8.0000 0.16641195 7.70284138 5.66703567 + 19 O 8.0000 5.22067691 4.06353569 3.96143402 + 20 H 1.0000 5.65019456 9.15857015 4.87739692 + 21 H 1.0000 -0.26310569 2.60780692 4.75107277 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.693 9.628 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.922 beta= 97.784 gamma= 89.094 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:27 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.693 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.922 beta= 97.784 gamma= 89.094 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144270 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214454E+03 -0.32767E-09 0.34273E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214454E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406498401E+02 ( 0.50135E+00/electron) + hartree energy : 0.4605104842E+02 ( 0.95940E+00/electron) + exc-corr energy : -0.5251139404E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019199117E+03 ( -0.96152E+01/ion) + + kinetic (planewave) : 0.1475093660E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443522317E+03 ( -0.30073E+01/electron) + V_nl (planewave) : -0.3298322479E+01 ( -0.68715E-01/electron) + V_Coul (planewave) : 0.9210209684E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6789592468E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368579253E+00 + + orbital energies: + 0.7061031E+00 ( 19.214eV) + 0.6121347E+00 ( 16.657eV) + 0.5783743E+00 ( 15.738eV) + 0.5625364E+00 ( 15.308eV) + 0.5559706E+00 ( 15.129eV) + 0.5492078E+00 ( 14.945eV) + 0.5403185E+00 ( 14.703eV) + 0.5399745E+00 ( 14.694eV) + 0.5254094E+00 ( 14.297eV) + 0.5148810E+00 ( 14.011eV) + 0.5045339E+00 ( 13.729eV) + 0.4961968E+00 ( 13.502eV) + 0.4740853E+00 ( 12.901eV) + 0.4623455E+00 ( 12.581eV) + 0.4610022E+00 ( 12.545eV) + 0.4291223E+00 ( 11.677eV) + 0.4236935E+00 ( 11.529eV) + 0.4181131E+00 ( 11.378eV) + 0.4016987E+00 ( 10.931eV) + 0.3866870E+00 ( 10.522eV) + 0.3586909E+00 ( 9.761eV) + 0.3529219E+00 ( 9.604eV) + 0.3400370E+00 ( 9.253eV) + 0.3274562E+00 ( 8.911eV) + 0.3197298E+00 ( 8.700eV) + 0.3191486E+00 ( 8.685eV) + 0.3139717E+00 ( 8.544eV) + 0.2970567E+00 ( 8.083eV) + 0.2712456E+00 ( 7.381eV) + 0.2347273E+00 ( 6.387eV) + 0.2113339E+00 ( 5.751eV) + 0.2020078E+00 ( 5.497eV) + 0.1847191E+00 ( 5.027eV) + 0.1819810E+00 ( 4.952eV) + 0.1635196E+00 ( 4.450eV) + 0.1496682E+00 ( 4.073eV) + -0.6299118E-01 ( -1.714eV) + -0.9311457E-01 ( -2.534eV) + -0.1136376E+00 ( -3.092eV) + -0.1266673E+00 ( -3.447eV) + -0.1377025E+00 ( -3.747eV) + -0.1424850E+00 ( -3.877eV) + -0.1766121E+00 ( -4.806eV) + -0.2294535E+00 ( -6.244eV) + -0.2511344E+00 ( -6.834eV) + -0.2871337E+00 ( -7.813eV) + -0.3167528E+00 ( -8.619eV) + -0.4004270E+00 ( -10.896eV) + + Total PSPW energy : -0.2085214454E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00358 0.00186 0.01101 ) + 2 Si ( 0.00358 -0.00186 -0.01101 ) + 3 Si ( 0.00257 -0.00223 -0.00147 ) + 4 Si ( -0.00257 0.00223 0.00147 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00577 -0.00109 -0.00061 ) + 7 Mg ( 0.00577 0.00109 0.00061 ) + 8 O ( -0.00121 0.01306 -0.01170 ) + 9 O ( 0.00121 -0.01306 0.01170 ) + 10 O ( 0.00770 -0.01374 -0.00100 ) + 11 O ( -0.00770 0.01374 0.00100 ) + 12 O ( -0.00290 -0.00605 -0.01164 ) + 13 O ( 0.00290 0.00605 0.01164 ) + 14 O ( -0.00758 0.01715 -0.01440 ) + 15 O ( 0.00758 -0.01715 0.01440 ) + 16 O ( 0.00171 -0.01131 0.00559 ) + 17 O ( -0.00171 0.01131 -0.00559 ) + 18 O ( -0.00564 -0.02476 -0.00504 ) + 19 O ( 0.00564 0.02476 0.00504 ) + 20 H ( -0.00352 0.00522 0.00221 ) + 21 H ( 0.00352 -0.00522 -0.00221 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.687097E-01 + |F|/nion = 0.327189E-02 + max|Fatom|= 0.258859E-01 ( 1.331eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00404 -0.00817 0.01299 ) + ( -0.01567 0.00465 -0.01821 ) + ( 0.01872 -0.01620 0.00048 ) + =================================================== + |S| = 0.38260E-01 + pressure = 0.363E-03 au + = 0.107E+00 Mbar + = 0.107E+02 GPa + = 0.105E+06 atm + + + dE/da = -0.00429 + dE/db = 0.00465 + dE/dc = -0.00259 + dE/dalpha = 0.17937 + dE/dbeta = -0.12610 + dE/dgamma = 0.11417 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223071E+00 + main loop : 0.555119E+01 + epilogue : 0.368321E-01 + total : 0.581110E+01 + cputime/step: 0.138780E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331941E-01 0.829852E-02 + dot products : 0.362830E+00 0.907076E-01 + geodesic : 0.442038E-01 0.110509E-01 + ffm_dgemm : 0.134094E-01 0.335234E-02 + fmf_dgemm : 0.406229E-01 0.101557E-01 + m_diagonalize : 0.240684E-02 0.601709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141230E-01 0.353074E-02 + local pseudopotentials : 0.429416E-02 0.107354E-02 + non-local pseudopotentials : 0.571625E+00 0.142906E+00 + hartree potentials : 0.654459E-03 0.163615E-03 + ion-ion interaction : 0.124266E+01 0.310665E+00 + structure factors : 0.306337E-01 0.765842E-02 + phase factors : 0.617504E-04 0.154376E-04 + masking and packing : 0.438402E-01 0.109600E-01 + queue fft : 0.178561E+00 0.446404E-01 + queue fft (serial) : 0.995219E-01 0.248805E-01 + queue fft (message passing): 0.643196E-01 0.160799E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:56:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 51 -208.52144545 -1.1D-04 0.27152 0.08908 0.00004 0.00018 2897.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969752756551 48.00000000000000 3.0247243449110783E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.112 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.351 0.779 9.619 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.961 c= 9.745 + alpha= 85.417 beta= 97.893 gamma= 89.045 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242618 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084982989E+03 -0.77347E-04 0.17088E-01 + 20 -0.2084984402E+03 -0.11304E-05 0.30498E-05 + 30 -0.2084984427E+03 -0.28250E-07 0.70859E-07 + 40 -0.2084984427E+03 -0.82684E-09 0.91971E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084984427E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2415125346E+02 ( 0.50315E+00/electron) + hartree energy : 0.4592090307E+02 ( 0.95669E+00/electron) + exc-corr energy : -0.5250743819E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2021110972E+03 ( -0.96243E+01/ion) + + kinetic (planewave) : 0.1474443655E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1439961809E+03 ( -0.29999E+01/electron) + V_nl (planewave) : -0.3248995090E+01 ( -0.67687E-01/electron) + V_Coul (planewave) : 0.9184180614E+02 ( 0.19134E+01/electron) + V_xc. (planewave) : -0.6788974225E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8362009062E+00 + + orbital energies: + 0.7052041E+00 ( 19.190eV) + 0.6120181E+00 ( 16.654eV) + 0.5773191E+00 ( 15.710eV) + 0.5621694E+00 ( 15.298eV) + 0.5567486E+00 ( 15.150eV) + 0.5470540E+00 ( 14.886eV) + 0.5433290E+00 ( 14.785eV) + 0.5416523E+00 ( 14.739eV) + 0.5282715E+00 ( 14.375eV) + 0.5150803E+00 ( 14.016eV) + 0.5047111E+00 ( 13.734eV) + 0.4943652E+00 ( 13.452eV) + 0.4728522E+00 ( 12.867eV) + 0.4641964E+00 ( 12.632eV) + 0.4637474E+00 ( 12.619eV) + 0.4309025E+00 ( 11.726eV) + 0.4263715E+00 ( 11.602eV) + 0.4199842E+00 ( 11.428eV) + 0.4001743E+00 ( 10.889eV) + 0.3901057E+00 ( 10.615eV) + 0.3608744E+00 ( 9.820eV) + 0.3529294E+00 ( 9.604eV) + 0.3410460E+00 ( 9.280eV) + 0.3275119E+00 ( 8.912eV) + 0.3210086E+00 ( 8.735eV) + 0.3191464E+00 ( 8.684eV) + 0.3156002E+00 ( 8.588eV) + 0.2974290E+00 ( 8.094eV) + 0.2729554E+00 ( 7.428eV) + 0.2345596E+00 ( 6.383eV) + 0.2125141E+00 ( 5.783eV) + 0.2036726E+00 ( 5.542eV) + 0.1840509E+00 ( 5.008eV) + 0.1830011E+00 ( 4.980eV) + 0.1672483E+00 ( 4.551eV) + 0.1529673E+00 ( 4.162eV) + -0.5871545E-01 ( -1.598eV) + -0.9314759E-01 ( -2.535eV) + -0.1133487E+00 ( -3.084eV) + -0.1296024E+00 ( -3.527eV) + -0.1369282E+00 ( -3.726eV) + -0.1434691E+00 ( -3.904eV) + -0.1754753E+00 ( -4.775eV) + -0.2279067E+00 ( -6.202eV) + -0.2528748E+00 ( -6.881eV) + -0.2827303E+00 ( -7.694eV) + -0.3141319E+00 ( -8.548eV) + -0.3988149E+00 ( -10.852eV) + + Total PSPW energy : -0.2084984427E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306161E+01 + main loop : 0.139869E+02 + epilogue : 0.386460E-01 + total : 0.170871E+02 + cputime/step: 0.155409E+00 ( 90 evalulations, 40 linesearches) + + +Time spent doing total step + FFTs : 0.111100E+00 0.123445E-02 + dot products : 0.269948E+01 0.299942E-01 + geodesic : 0.268803E+01 0.298669E-01 + ffm_dgemm : 0.469112E+00 0.521235E-02 + fmf_dgemm : 0.208967E+01 0.232185E-01 + m_diagonalize : 0.475769E-01 0.528632E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.319015E+00 0.354461E-02 + local pseudopotentials : 0.557184E-03 0.619094E-05 + non-local pseudopotentials : 0.355086E+01 0.394540E-01 + hartree potentials : 0.141289E-01 0.156988E-03 + ion-ion interaction : 0.118473E+01 0.131637E-01 + structure factors : 0.100695E+00 0.111883E-02 + phase factors : 0.653267E-04 0.725852E-06 + masking and packing : 0.392953E+00 0.436614E-02 + queue fft : 0.414046E+01 0.460051E-01 + queue fft (serial) : 0.225765E+01 0.250850E-01 + queue fft (message passing): 0.153158E+01 0.170175E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:56:50 2011 <<< + Line search: + step= 1.00 grad=-6.6D-03 hess= 3.0D-02 energy= -208.498443 mode=bracket + new step= 0.11 predicted energy= -208.521812 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991372473191 48.00000000000000 8.6275268088797930E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.107 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.333 0.703 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.966 c= 9.745 + alpha= 85.865 beta= 97.797 gamma= 89.089 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64155013 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085126741E+03 -0.62566E-04 0.13530E-01 + 20 -0.2085127886E+03 -0.94219E-06 0.25011E-05 + 30 -0.2085127907E+03 -0.24427E-07 0.70140E-07 + 40 -0.2085127908E+03 -0.89574E-09 0.10023E-08 + 50 -0.2085127908E+03 -0.56238E-09 0.23098E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085127908E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2407527931E+02 ( 0.50157E+00/electron) + hartree energy : 0.4602944309E+02 ( 0.95895E+00/electron) + exc-corr energy : -0.5250946644E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019424247E+03 ( -0.96163E+01/ion) + + kinetic (planewave) : 0.1474823635E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442923840E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3280322140E+01 ( -0.68340E-01/electron) + V_Coul (planewave) : 0.9205888618E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6789326416E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367582486E+00 + + orbital energies: + 0.7060470E+00 ( 19.213eV) + 0.6120081E+00 ( 16.654eV) + 0.5781943E+00 ( 15.734eV) + 0.5625856E+00 ( 15.309eV) + 0.5558768E+00 ( 15.126eV) + 0.5490111E+00 ( 14.939eV) + 0.5404862E+00 ( 14.707eV) + 0.5404098E+00 ( 14.705eV) + 0.5258788E+00 ( 14.310eV) + 0.5149469E+00 ( 14.013eV) + 0.5045666E+00 ( 13.730eV) + 0.4960040E+00 ( 13.497eV) + 0.4738513E+00 ( 12.894eV) + 0.4626038E+00 ( 12.588eV) + 0.4614614E+00 ( 12.557eV) + 0.4294661E+00 ( 11.686eV) + 0.4239620E+00 ( 11.537eV) + 0.4183746E+00 ( 11.385eV) + 0.4015863E+00 ( 10.928eV) + 0.3873197E+00 ( 10.540eV) + 0.3590208E+00 ( 9.770eV) + 0.3529953E+00 ( 9.606eV) + 0.3401855E+00 ( 9.257eV) + 0.3274900E+00 ( 8.912eV) + 0.3198651E+00 ( 8.704eV) + 0.3192099E+00 ( 8.686eV) + 0.3142104E+00 ( 8.550eV) + 0.2970678E+00 ( 8.084eV) + 0.2714731E+00 ( 7.387eV) + 0.2346595E+00 ( 6.385eV) + 0.2114338E+00 ( 5.753eV) + 0.2022184E+00 ( 5.503eV) + 0.1846187E+00 ( 5.024eV) + 0.1820461E+00 ( 4.954eV) + 0.1640500E+00 ( 4.464eV) + 0.1499631E+00 ( 4.081eV) + -0.6259594E-01 ( -1.703eV) + -0.9309340E-01 ( -2.533eV) + -0.1136986E+00 ( -3.094eV) + -0.1271052E+00 ( -3.459eV) + -0.1377037E+00 ( -3.747eV) + -0.1425694E+00 ( -3.880eV) + -0.1765547E+00 ( -4.804eV) + -0.2293267E+00 ( -6.240eV) + -0.2514002E+00 ( -6.841eV) + -0.2866617E+00 ( -7.801eV) + -0.3165132E+00 ( -8.613eV) + -0.4002856E+00 ( -10.892eV) + + Total PSPW energy : -0.2085127908E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305792E+01 + main loop : 0.149836E+02 + epilogue : 0.370550E-01 + total : 0.180786E+02 + cputime/step: 0.156080E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118898E+00 0.123852E-02 + dot products : 0.296471E+01 0.308824E-01 + geodesic : 0.261953E+01 0.272868E-01 + ffm_dgemm : 0.484766E+00 0.504965E-02 + fmf_dgemm : 0.200432E+01 0.208783E-01 + m_diagonalize : 0.486012E-01 0.506262E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339231E+00 0.353365E-02 + local pseudopotentials : 0.551939E-03 0.574936E-05 + non-local pseudopotentials : 0.384349E+01 0.400364E-01 + hartree potentials : 0.146751E-01 0.152866E-03 + ion-ion interaction : 0.147921E+01 0.154084E-01 + structure factors : 0.117132E+00 0.122013E-02 + phase factors : 0.569820E-04 0.593563E-06 + masking and packing : 0.423985E+00 0.441652E-02 + queue fft : 0.443829E+01 0.462322E-01 + queue fft (serial) : 0.241048E+01 0.251092E-01 + queue fft (message passing): 0.164839E+01 0.171707E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.907 beta= 97.787 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64146950 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085194908E+03 -0.74216E-06 0.12760E-03 + 20 -0.2085194921E+03 -0.14333E-07 0.42663E-07 + 30 -0.2085194922E+03 -0.67270E-09 0.13224E-08 + 40 -0.2085194922E+03 -0.49661E-09 0.32308E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085194922E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406744407E+02 ( 0.50141E+00/electron) + hartree energy : 0.4604571069E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5251090739E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019255688E+03 ( -0.96155E+01/ion) + + kinetic (planewave) : 0.1475026338E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443375582E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3293802294E+01 ( -0.68621E-01/electron) + V_Coul (planewave) : 0.9209142137E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6789525062E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368338012E+00 + + orbital energies: + 0.7060919E+00 ( 19.214eV) + 0.6120965E+00 ( 16.656eV) + 0.5783526E+00 ( 15.738eV) + 0.5625344E+00 ( 15.307eV) + 0.5559308E+00 ( 15.128eV) + 0.5492039E+00 ( 14.945eV) + 0.5404118E+00 ( 14.705eV) + 0.5399592E+00 ( 14.693eV) + 0.5254369E+00 ( 14.298eV) + 0.5148802E+00 ( 14.011eV) + 0.5045361E+00 ( 13.729eV) + 0.4961132E+00 ( 13.500eV) + 0.4741169E+00 ( 12.901eV) + 0.4624273E+00 ( 12.583eV) + 0.4611087E+00 ( 12.548eV) + 0.4291845E+00 ( 11.679eV) + 0.4238257E+00 ( 11.533eV) + 0.4181953E+00 ( 11.380eV) + 0.4016538E+00 ( 10.930eV) + 0.3867820E+00 ( 10.525eV) + 0.3587359E+00 ( 9.762eV) + 0.3529557E+00 ( 9.604eV) + 0.3400326E+00 ( 9.253eV) + 0.3274711E+00 ( 8.911eV) + 0.3197613E+00 ( 8.701eV) + 0.3192309E+00 ( 8.687eV) + 0.3139610E+00 ( 8.543eV) + 0.2970590E+00 ( 8.083eV) + 0.2712839E+00 ( 7.382eV) + 0.2347522E+00 ( 6.388eV) + 0.2113720E+00 ( 5.752eV) + 0.2021007E+00 ( 5.499eV) + 0.1846968E+00 ( 5.026eV) + 0.1820066E+00 ( 4.953eV) + 0.1636711E+00 ( 4.454eV) + 0.1497491E+00 ( 4.075eV) + -0.6289780E-01 ( -1.712eV) + -0.9311587E-01 ( -2.534eV) + -0.1136533E+00 ( -3.093eV) + -0.1267926E+00 ( -3.450eV) + -0.1376930E+00 ( -3.747eV) + -0.1425034E+00 ( -3.878eV) + -0.1765925E+00 ( -4.805eV) + -0.2294203E+00 ( -6.243eV) + -0.2512055E+00 ( -6.836eV) + -0.2870027E+00 ( -7.810eV) + -0.3166962E+00 ( -8.618eV) + -0.4003862E+00 ( -10.895eV) + + Total PSPW energy : -0.2085194922E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304826E+01 + main loop : 0.120284E+02 + epilogue : 0.365191E-01 + total : 0.151132E+02 + cputime/step: 0.162546E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.921526E-01 0.124531E-02 + dot products : 0.237590E+01 0.321067E-01 + geodesic : 0.208068E+01 0.281174E-01 + ffm_dgemm : 0.370699E+00 0.500945E-02 + fmf_dgemm : 0.164701E+01 0.222568E-01 + m_diagonalize : 0.373435E-01 0.504642E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260740E+00 0.352351E-02 + local pseudopotentials : 0.550032E-03 0.743286E-05 + non-local pseudopotentials : 0.322337E+01 0.435590E-01 + hartree potentials : 0.116229E-01 0.157066E-03 + ion-ion interaction : 0.118314E+01 0.159884E-01 + structure factors : 0.933905E-01 0.126203E-02 + phase factors : 0.610352E-04 0.824799E-06 + masking and packing : 0.332065E+00 0.448736E-02 + queue fft : 0.347529E+01 0.469633E-01 + queue fft (serial) : 0.186184E+01 0.251600E-01 + queue fft (message passing): 0.131855E+01 0.178183E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.691 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.936 beta= 97.781 gamma= 89.096 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64141592 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212594E+03 -0.35042E-06 0.54312E-04 + 20 -0.2085212601E+03 -0.60337E-08 0.21016E-07 + 30 -0.2085212601E+03 -0.96541E-09 0.23280E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212601E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406273745E+02 ( 0.50131E+00/electron) + hartree energy : 0.4605431506E+02 ( 0.95946E+00/electron) + exc-corr energy : -0.5251138860E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019142353E+03 ( -0.96150E+01/ion) + + kinetic (planewave) : 0.1475094435E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443607937E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3298601067E+01 ( -0.68721E-01/electron) + V_Coul (planewave) : 0.9210863011E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789594144E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368732410E+00 + + orbital energies: + 0.7061287E+00 ( 19.215eV) + 0.6121361E+00 ( 16.657eV) + 0.5784007E+00 ( 15.739eV) + 0.5625656E+00 ( 15.308eV) + 0.5559965E+00 ( 15.130eV) + 0.5492604E+00 ( 14.946eV) + 0.5402584E+00 ( 14.701eV) + 0.5399497E+00 ( 14.693eV) + 0.5253258E+00 ( 14.295eV) + 0.5148703E+00 ( 14.010eV) + 0.5045241E+00 ( 13.729eV) + 0.4962382E+00 ( 13.503eV) + 0.4741572E+00 ( 12.903eV) + 0.4622620E+00 ( 12.579eV) + 0.4609350E+00 ( 12.543eV) + 0.4290644E+00 ( 11.676eV) + 0.4236322E+00 ( 11.528eV) + 0.4180833E+00 ( 11.377eV) + 0.4017501E+00 ( 10.932eV) + 0.3866018E+00 ( 10.520eV) + 0.3586326E+00 ( 9.759eV) + 0.3529413E+00 ( 9.604eV) + 0.3400024E+00 ( 9.252eV) + 0.3274630E+00 ( 8.911eV) + 0.3196998E+00 ( 8.700eV) + 0.3191423E+00 ( 8.684eV) + 0.3139277E+00 ( 8.542eV) + 0.2970444E+00 ( 8.083eV) + 0.2712073E+00 ( 7.380eV) + 0.2347319E+00 ( 6.387eV) + 0.2112942E+00 ( 5.750eV) + 0.2019622E+00 ( 5.496eV) + 0.1847309E+00 ( 5.027eV) + 0.1819507E+00 ( 4.951eV) + 0.1634224E+00 ( 4.447eV) + 0.1495726E+00 ( 4.070eV) + -0.6311168E-01 ( -1.717eV) + -0.9311443E-01 ( -2.534eV) + -0.1136536E+00 ( -3.093eV) + -0.1265877E+00 ( -3.445eV) + -0.1377282E+00 ( -3.748eV) + -0.1424760E+00 ( -3.877eV) + -0.1766553E+00 ( -4.807eV) + -0.2295001E+00 ( -6.245eV) + -0.2510908E+00 ( -6.833eV) + -0.2872665E+00 ( -7.817eV) + -0.3168344E+00 ( -8.622eV) + -0.4004786E+00 ( -10.898eV) + + Total PSPW energy : -0.2085212601E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304631E+01 + main loop : 0.100622E+02 + epilogue : 0.385301E-01 + total : 0.131471E+02 + cputime/step: 0.170546E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.748188E-01 0.126812E-02 + dot products : 0.218465E+01 0.370280E-01 + geodesic : 0.183474E+01 0.310972E-01 + ffm_dgemm : 0.320409E+00 0.543065E-02 + fmf_dgemm : 0.135277E+01 0.229283E-01 + m_diagonalize : 0.316856E-01 0.537044E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208181E+00 0.352849E-02 + local pseudopotentials : 0.560999E-03 0.950846E-05 + non-local pseudopotentials : 0.274420E+01 0.465119E-01 + hartree potentials : 0.959802E-02 0.162678E-03 + ion-ion interaction : 0.888101E+00 0.150526E-01 + structure factors : 0.752022E-01 0.127461E-02 + phase factors : 0.760555E-04 0.128908E-05 + masking and packing : 0.278188E+00 0.471505E-02 + queue fft : 0.283445E+01 0.480415E-01 + queue fft (serial) : 0.148360E+01 0.251458E-01 + queue fft (message passing): 0.110379E+01 0.187084E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996448599241 47.99999999999999 3.5514007592496455E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.907 beta= 97.787 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64146950 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085194939E+03 -0.28168E-06 0.53147E-04 + 20 -0.2085194944E+03 -0.47651E-08 0.16125E-07 + 30 -0.2085194944E+03 -0.87999E-09 0.14753E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085194944E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406760617E+02 ( 0.50141E+00/electron) + hartree energy : 0.4604571038E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5251086793E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019257222E+03 ( -0.96155E+01/ion) + + kinetic (planewave) : 0.1475024321E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443372841E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3293762689E+01 ( -0.68620E-01/electron) + V_Coul (planewave) : 0.9209142075E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6789519992E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368324791E+00 + + orbital energies: + 0.7060884E+00 ( 19.214eV) + 0.6120947E+00 ( 16.656eV) + 0.5783541E+00 ( 15.738eV) + 0.5625316E+00 ( 15.307eV) + 0.5559346E+00 ( 15.128eV) + 0.5492074E+00 ( 14.945eV) + 0.5404108E+00 ( 14.705eV) + 0.5399663E+00 ( 14.693eV) + 0.5254390E+00 ( 14.298eV) + 0.5148814E+00 ( 14.011eV) + 0.5045427E+00 ( 13.729eV) + 0.4961185E+00 ( 13.500eV) + 0.4741212E+00 ( 12.902eV) + 0.4624310E+00 ( 12.583eV) + 0.4611121E+00 ( 12.548eV) + 0.4291845E+00 ( 11.679eV) + 0.4238254E+00 ( 11.533eV) + 0.4181971E+00 ( 11.380eV) + 0.4016618E+00 ( 10.930eV) + 0.3867834E+00 ( 10.525eV) + 0.3587366E+00 ( 9.762eV) + 0.3529574E+00 ( 9.605eV) + 0.3400296E+00 ( 9.253eV) + 0.3274723E+00 ( 8.911eV) + 0.3197630E+00 ( 8.701eV) + 0.3192320E+00 ( 8.687eV) + 0.3139611E+00 ( 8.543eV) + 0.2970631E+00 ( 8.084eV) + 0.2712827E+00 ( 7.382eV) + 0.2347537E+00 ( 6.388eV) + 0.2113696E+00 ( 5.752eV) + 0.2020995E+00 ( 5.499eV) + 0.1846970E+00 ( 5.026eV) + 0.1820068E+00 ( 4.953eV) + 0.1636706E+00 ( 4.454eV) + 0.1497547E+00 ( 4.075eV) + -0.6289805E-01 ( -1.712eV) + -0.9311430E-01 ( -2.534eV) + -0.1136536E+00 ( -3.093eV) + -0.1267852E+00 ( -3.450eV) + -0.1376917E+00 ( -3.747eV) + -0.1425034E+00 ( -3.878eV) + -0.1765899E+00 ( -4.805eV) + -0.2294205E+00 ( -6.243eV) + -0.2512014E+00 ( -6.836eV) + -0.2870055E+00 ( -7.810eV) + -0.3166851E+00 ( -8.618eV) + -0.4003842E+00 ( -10.895eV) + + Total PSPW energy : -0.2085194944E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306791E+01 + main loop : 0.965296E+01 + epilogue : 0.369649E-01 + total : 0.127578E+02 + cputime/step: 0.169350E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.721929E-01 0.126654E-02 + dot products : 0.201585E+01 0.353659E-01 + geodesic : 0.161589E+01 0.283489E-01 + ffm_dgemm : 0.306481E+00 0.537686E-02 + fmf_dgemm : 0.134391E+01 0.235773E-01 + m_diagonalize : 0.307190E-01 0.538931E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200676E+00 0.352064E-02 + local pseudopotentials : 0.571966E-03 0.100345E-04 + non-local pseudopotentials : 0.270766E+01 0.475029E-01 + hartree potentials : 0.948548E-02 0.166412E-03 + ion-ion interaction : 0.887413E+00 0.155686E-01 + structure factors : 0.728228E-01 0.127759E-02 + phase factors : 0.679493E-04 0.119209E-05 + masking and packing : 0.266705E+00 0.467904E-02 + queue fft : 0.273151E+01 0.479212E-01 + queue fft (serial) : 0.143763E+01 0.252215E-01 + queue fft (message passing): 0.105767E+01 0.185556E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:49 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.907 beta= 97.787 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64146950 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085194988E+03 -0.17052E-08 0.39033E-06 + 20 -0.2085194988E+03 -0.79027E-09 0.22810E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085194988E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406792028E+02 ( 0.50142E+00/electron) + hartree energy : 0.4604570028E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5251078972E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019260286E+03 ( -0.96155E+01/ion) + + kinetic (planewave) : 0.1475020212E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443367339E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3293668045E+01 ( -0.68618E-01/electron) + V_Coul (planewave) : 0.9209140056E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6789509947E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368298950E+00 + + orbital energies: + 0.7060826E+00 ( 19.214eV) + 0.6120923E+00 ( 16.656eV) + 0.5783560E+00 ( 15.738eV) + 0.5625271E+00 ( 15.307eV) + 0.5559435E+00 ( 15.128eV) + 0.5492165E+00 ( 14.945eV) + 0.5404079E+00 ( 14.705eV) + 0.5399800E+00 ( 14.694eV) + 0.5254417E+00 ( 14.298eV) + 0.5148843E+00 ( 14.011eV) + 0.5045549E+00 ( 13.730eV) + 0.4961296E+00 ( 13.500eV) + 0.4741309E+00 ( 12.902eV) + 0.4624383E+00 ( 12.584eV) + 0.4611182E+00 ( 12.548eV) + 0.4291850E+00 ( 11.679eV) + 0.4238251E+00 ( 11.533eV) + 0.4182003E+00 ( 11.380eV) + 0.4016785E+00 ( 10.930eV) + 0.3867851E+00 ( 10.525eV) + 0.3587378E+00 ( 9.762eV) + 0.3529607E+00 ( 9.605eV) + 0.3400228E+00 ( 9.253eV) + 0.3274762E+00 ( 8.911eV) + 0.3197656E+00 ( 8.701eV) + 0.3192344E+00 ( 8.687eV) + 0.3139613E+00 ( 8.543eV) + 0.2970705E+00 ( 8.084eV) + 0.2712809E+00 ( 7.382eV) + 0.2347587E+00 ( 6.388eV) + 0.2113644E+00 ( 5.752eV) + 0.2020969E+00 ( 5.499eV) + 0.1846985E+00 ( 5.026eV) + 0.1820071E+00 ( 4.953eV) + 0.1636678E+00 ( 4.454eV) + 0.1497619E+00 ( 4.075eV) + -0.6290285E-01 ( -1.712eV) + -0.9310948E-01 ( -2.534eV) + -0.1136542E+00 ( -3.093eV) + -0.1267686E+00 ( -3.450eV) + -0.1376889E+00 ( -3.747eV) + -0.1425029E+00 ( -3.878eV) + -0.1765847E+00 ( -4.805eV) + -0.2294202E+00 ( -6.243eV) + -0.2511921E+00 ( -6.835eV) + -0.2870110E+00 ( -7.810eV) + -0.3166669E+00 ( -8.617eV) + -0.4003815E+00 ( -10.895eV) + + Total PSPW energy : -0.2085194988E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224741E+00 + main loop : 0.482987E+01 + epilogue : 0.383232E-01 + total : 0.509293E+01 + cputime/step: 0.172495E+00 ( 28 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.366888E-01 0.131031E-02 + dot products : 0.905521E+00 0.323400E-01 + geodesic : 0.788098E+00 0.281463E-01 + ffm_dgemm : 0.145614E+00 0.520051E-02 + fmf_dgemm : 0.630384E+00 0.225137E-01 + m_diagonalize : 0.149317E-01 0.533274E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.986614E-01 0.352362E-02 + local pseudopotentials : 0.557899E-03 0.199250E-04 + non-local pseudopotentials : 0.125431E+01 0.447966E-01 + hartree potentials : 0.455928E-02 0.162831E-03 + ion-ion interaction : 0.591492E+00 0.211247E-01 + structure factors : 0.420065E-01 0.150023E-02 + phase factors : 0.681877E-04 0.243528E-05 + masking and packing : 0.134102E+00 0.478935E-02 + queue fft : 0.132589E+01 0.473533E-01 + queue fft (serial) : 0.703870E+00 0.251382E-01 + queue fft (message passing): 0.507977E+00 0.181420E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:55 2011 <<< +warning: line search wanted E= -208.521812 found E= -208.512791 Giving up search, set alpha= 0.01 + + -------- + Step 52 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99964515 5.47540074 3.02103400 + 2 Si 14.0000 4.38721514 6.29216800 6.60731118 + 3 Si 14.0000 1.97909708 10.00653084 3.34715654 + 4 Si 14.0000 3.40776320 1.76103789 6.28118864 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29911235 9.13567187 8.76621762 + 7 Mg 12.0000 4.08774793 2.63189687 0.86212755 + 8 O 8.0000 0.11259757 8.29686205 1.67446368 + 9 O 8.0000 5.27426271 3.47070669 7.95388149 + 10 O 8.0000 3.45727910 7.26967262 3.50199257 + 11 O 8.0000 1.92958119 4.49789612 6.12635261 + 12 O 8.0000 0.63443984 5.81003771 9.56353688 + 13 O 8.0000 4.75242045 5.95753103 0.06480830 + 14 O 8.0000 1.28485982 2.07460224 2.35135985 + 15 O 8.0000 4.10200047 9.69296650 7.27698533 + 16 O 8.0000 4.61601771 11.30249613 3.58828448 + 17 O 8.0000 0.77084257 0.46507261 6.04006069 + 18 O 8.0000 0.16605952 7.70335936 5.66690633 + 19 O 8.0000 5.22080076 4.06420938 3.96143884 + 20 H 1.0000 5.64948239 9.15971221 4.87721691 + 21 H 1.0000 -0.26262210 2.60785653 4.75112827 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.694 9.628 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.915 beta= 97.786 gamma= 89.093 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.694 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.915 beta= 97.786 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64145610 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215365E+03 -0.71479E-07 0.54486E-05 + 20 -0.2085215367E+03 -0.15895E-08 0.69956E-08 + 30 -0.2085215367E+03 -0.80885E-09 0.12389E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085215367E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406610266E+02 ( 0.50138E+00/electron) + hartree energy : 0.4604941656E+02 ( 0.95936E+00/electron) + exc-corr energy : -0.5251139824E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019227426E+03 ( -0.96154E+01/ion) + + kinetic (planewave) : 0.1475093402E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443479582E+03 ( -0.30072E+01/electron) + V_nl (planewave) : -0.3298194425E+01 ( -0.68712E-01/electron) + V_Coul (planewave) : 0.9209883311E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6789591811E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368503132E+00 + + orbital energies: + 0.7060908E+00 ( 19.214eV) + 0.6121343E+00 ( 16.657eV) + 0.5783614E+00 ( 15.738eV) + 0.5625221E+00 ( 15.307eV) + 0.5559577E+00 ( 15.128eV) + 0.5491812E+00 ( 14.944eV) + 0.5403486E+00 ( 14.704eV) + 0.5399869E+00 ( 14.694eV) + 0.5254509E+00 ( 14.298eV) + 0.5148867E+00 ( 14.011eV) + 0.5045385E+00 ( 13.729eV) + 0.4961759E+00 ( 13.502eV) + 0.4740495E+00 ( 12.900eV) + 0.4623872E+00 ( 12.582eV) + 0.4610359E+00 ( 12.546eV) + 0.4291509E+00 ( 11.678eV) + 0.4237245E+00 ( 11.530eV) + 0.4181278E+00 ( 11.378eV) + 0.4016727E+00 ( 10.930eV) + 0.3867296E+00 ( 10.524eV) + 0.3587199E+00 ( 9.761eV) + 0.3529123E+00 ( 9.603eV) + 0.3400542E+00 ( 9.253eV) + 0.3274526E+00 ( 8.911eV) + 0.3197448E+00 ( 8.701eV) + 0.3191517E+00 ( 8.685eV) + 0.3139938E+00 ( 8.544eV) + 0.2970625E+00 ( 8.084eV) + 0.2712648E+00 ( 7.382eV) + 0.2347248E+00 ( 6.387eV) + 0.2113537E+00 ( 5.751eV) + 0.2020307E+00 ( 5.498eV) + 0.1847130E+00 ( 5.026eV) + 0.1819964E+00 ( 4.952eV) + 0.1635680E+00 ( 4.451eV) + 0.1497154E+00 ( 4.074eV) + -0.6293150E-01 ( -1.712eV) + -0.9311462E-01 ( -2.534eV) + -0.1136295E+00 ( -3.092eV) + -0.1267074E+00 ( -3.448eV) + -0.1376894E+00 ( -3.747eV) + -0.1424897E+00 ( -3.877eV) + -0.1765903E+00 ( -4.805eV) + -0.2294301E+00 ( -6.243eV) + -0.2511564E+00 ( -6.834eV) + -0.2870672E+00 ( -7.812eV) + -0.3167130E+00 ( -8.618eV) + -0.4004014E+00 ( -10.896eV) + + Total PSPW energy : -0.2085215367E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00354 0.00188 0.01093 ) + 2 Si ( 0.00354 -0.00188 -0.01093 ) + 3 Si ( 0.00251 -0.00237 -0.00145 ) + 4 Si ( -0.00251 0.00237 0.00145 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00575 -0.00110 -0.00065 ) + 7 Mg ( 0.00575 0.00110 0.00065 ) + 8 O ( -0.00125 0.01295 -0.01163 ) + 9 O ( 0.00125 -0.01295 0.01163 ) + 10 O ( 0.00760 -0.01355 -0.00103 ) + 11 O ( -0.00760 0.01355 0.00103 ) + 12 O ( -0.00295 -0.00598 -0.01151 ) + 13 O ( 0.00295 0.00598 0.01151 ) + 14 O ( -0.00753 0.01701 -0.01422 ) + 15 O ( 0.00753 -0.01701 0.01422 ) + 16 O ( 0.00178 -0.01118 0.00558 ) + 17 O ( -0.00178 0.01118 -0.00558 ) + 18 O ( -0.00559 -0.02440 -0.00506 ) + 19 O ( 0.00559 0.02440 0.00506 ) + 20 H ( -0.00345 0.00520 0.00221 ) + 21 H ( 0.00345 -0.00520 -0.00221 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.680017E-01 + |F|/nion = 0.323818E-02 + max|Fatom|= 0.255421E-01 ( 1.313eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00402 -0.00816 0.01293 ) + ( -0.01562 0.00464 -0.01801 ) + ( 0.01862 -0.01602 0.00045 ) + =================================================== + |S| = 0.37994E-01 + pressure = 0.354E-03 au + = 0.104E+00 Mbar + = 0.104E+02 GPa + = 0.103E+06 atm + + + dE/da = -0.00427 + dE/db = 0.00464 + dE/dc = -0.00261 + dE/dalpha = 0.17740 + dE/dbeta = -0.12544 + dE/dgamma = 0.11382 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304622E+01 + main loop : 0.128570E+02 + epilogue : 0.373271E-01 + total : 0.159406E+02 + cputime/step: 0.252098E+00 ( 51 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.917633E-01 0.179928E-02 + dot products : 0.181158E+01 0.355213E-01 + geodesic : 0.148073E+01 0.290338E-01 + ffm_dgemm : 0.260757E+00 0.511288E-02 + fmf_dgemm : 0.111361E+01 0.218355E-01 + m_diagonalize : 0.265322E-01 0.520239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179961E+00 0.352866E-02 + local pseudopotentials : 0.445414E-02 0.873360E-04 + non-local pseudopotentials : 0.244005E+01 0.478442E-01 + hartree potentials : 0.794387E-02 0.155762E-03 + ion-ion interaction : 0.183710E+01 0.360215E-01 + structure factors : 0.828378E-01 0.162427E-02 + phase factors : 0.720024E-04 0.141181E-05 + masking and packing : 0.244431E+00 0.479277E-02 + queue fft : 0.235242E+01 0.461259E-01 + queue fft (serial) : 0.127756E+01 0.250502E-01 + queue fft (message passing): 0.876007E+00 0.171766E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 52 -208.52153667 -9.1D-05 0.26765 0.08816 0.00003 0.00012 2995.2 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969772845405 48.00000000000000 3.0227154594797412E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.112 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.352 0.782 9.619 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.961 c= 9.745 + alpha= 85.396 beta= 97.897 gamma= 89.043 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245224 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084985315E+03 -0.95309E-04 0.21541E-01 + 20 -0.2084987042E+03 -0.13298E-05 0.36986E-05 + 30 -0.2084987071E+03 -0.34065E-07 0.79758E-07 + 40 -0.2084987072E+03 -0.11652E-08 0.11741E-08 + 50 -0.2084987072E+03 -0.87672E-09 0.32328E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084987072E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2416237861E+02 ( 0.50338E+00/electron) + hartree energy : 0.4591887263E+02 ( 0.95664E+00/electron) + exc-corr energy : -0.5250600097E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2021240485E+03 ( -0.96250E+01/ion) + + kinetic (planewave) : 0.1474365907E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1439779416E+03 ( -0.29995E+01/electron) + V_nl (planewave) : -0.3246179359E+01 ( -0.67629E-01/electron) + V_Coul (planewave) : 0.9183774526E+02 ( 0.19133E+01/electron) + V_xc. (planewave) : -0.6788783636E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361168113E+00 + + orbital energies: + 0.7051070E+00 ( 19.187eV) + 0.6118164E+00 ( 16.649eV) + 0.5772420E+00 ( 15.708eV) + 0.5621769E+00 ( 15.298eV) + 0.5568231E+00 ( 15.152eV) + 0.5467727E+00 ( 14.879eV) + 0.5435117E+00 ( 14.790eV) + 0.5420348E+00 ( 14.750eV) + 0.5285703E+00 ( 14.383eV) + 0.5150643E+00 ( 14.016eV) + 0.5047989E+00 ( 13.736eV) + 0.4943151E+00 ( 13.451eV) + 0.4729804E+00 ( 12.871eV) + 0.4642529E+00 ( 12.633eV) + 0.4641677E+00 ( 12.631eV) + 0.4310584E+00 ( 11.730eV) + 0.4266045E+00 ( 11.609eV) + 0.4201416E+00 ( 11.433eV) + 0.4002539E+00 ( 10.892eV) + 0.3904342E+00 ( 10.624eV) + 0.3611563E+00 ( 9.828eV) + 0.3530418E+00 ( 9.607eV) + 0.3410856E+00 ( 9.281eV) + 0.3274242E+00 ( 8.910eV) + 0.3211422E+00 ( 8.739eV) + 0.3191626E+00 ( 8.685eV) + 0.3157208E+00 ( 8.591eV) + 0.2975811E+00 ( 8.098eV) + 0.2731928E+00 ( 7.434eV) + 0.2344757E+00 ( 6.380eV) + 0.2124671E+00 ( 5.782eV) + 0.2038183E+00 ( 5.546eV) + 0.1839005E+00 ( 5.004eV) + 0.1829785E+00 ( 4.979eV) + 0.1676301E+00 ( 4.561eV) + 0.1534991E+00 ( 4.177eV) + -0.5823050E-01 ( -1.585eV) + -0.9309655E-01 ( -2.533eV) + -0.1134747E+00 ( -3.088eV) + -0.1297857E+00 ( -3.532eV) + -0.1368249E+00 ( -3.723eV) + -0.1434528E+00 ( -3.904eV) + -0.1752001E+00 ( -4.767eV) + -0.2275865E+00 ( -6.193eV) + -0.2530289E+00 ( -6.885eV) + -0.2823629E+00 ( -7.684eV) + -0.3135575E+00 ( -8.532eV) + -0.3986131E+00 ( -10.847eV) + + Total PSPW energy : -0.2084987072E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306931E+01 + main loop : 0.144793E+02 + epilogue : 0.368919E-01 + total : 0.175855E+02 + cputime/step: 0.152414E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118322E+00 0.124550E-02 + dot products : 0.266788E+01 0.280829E-01 + geodesic : 0.268876E+01 0.283027E-01 + ffm_dgemm : 0.479686E+00 0.504933E-02 + fmf_dgemm : 0.209803E+01 0.220845E-01 + m_diagonalize : 0.485227E-01 0.510765E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334827E+00 0.352450E-02 + local pseudopotentials : 0.569820E-03 0.599811E-05 + non-local pseudopotentials : 0.354468E+01 0.373125E-01 + hartree potentials : 0.139606E-01 0.146954E-03 + ion-ion interaction : 0.148326E+01 0.156133E-01 + structure factors : 0.111955E+00 0.117848E-02 + phase factors : 0.748634E-04 0.788036E-06 + masking and packing : 0.415538E+00 0.437408E-02 + queue fft : 0.432473E+01 0.455234E-01 + queue fft (serial) : 0.240481E+01 0.253138E-01 + queue fft (message passing): 0.156671E+01 0.164917E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:28 2011 <<< + Line search: + step= 1.00 grad=-7.3D-03 hess= 3.0D-02 energy= -208.498707 mode=bracket + new step= 0.12 predicted energy= -208.521976 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991377938927 47.99999999999999 8.6220610732823388E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.107 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.334 0.705 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.966 c= 9.745 + alpha= 85.852 beta= 97.799 gamma= 89.087 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64157403 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085128771E+03 -0.75580E-04 0.16688E-01 + 20 -0.2085130141E+03 -0.10775E-05 0.29556E-05 + 30 -0.2085130164E+03 -0.28320E-07 0.75017E-07 + 40 -0.2085130165E+03 -0.10125E-08 0.12038E-08 + 50 -0.2085130165E+03 -0.77279E-09 0.27584E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085130165E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2407839177E+02 ( 0.50163E+00/electron) + hartree energy : 0.4602638801E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250927698E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019487380E+03 ( -0.96166E+01/ion) + + kinetic (planewave) : 0.1474812531E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442828753E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3279767422E+01 ( -0.68328E-01/electron) + V_Coul (planewave) : 0.9205277603E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6789299472E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367359155E+00 + + orbital energies: + 0.7060167E+00 ( 19.212eV) + 0.6119767E+00 ( 16.653eV) + 0.5781623E+00 ( 15.733eV) + 0.5625551E+00 ( 15.308eV) + 0.5558601E+00 ( 15.126eV) + 0.5489353E+00 ( 14.937eV) + 0.5405559E+00 ( 14.709eV) + 0.5404741E+00 ( 14.707eV) + 0.5259799E+00 ( 14.313eV) + 0.5149560E+00 ( 14.013eV) + 0.5045866E+00 ( 13.731eV) + 0.4959690E+00 ( 13.496eV) + 0.4737668E+00 ( 12.892eV) + 0.4627005E+00 ( 12.591eV) + 0.4615763E+00 ( 12.560eV) + 0.4295423E+00 ( 11.689eV) + 0.4240324E+00 ( 11.539eV) + 0.4184171E+00 ( 11.386eV) + 0.4015551E+00 ( 10.927eV) + 0.3874283E+00 ( 10.543eV) + 0.3591037E+00 ( 9.772eV) + 0.3529911E+00 ( 9.605eV) + 0.3402171E+00 ( 9.258eV) + 0.3274696E+00 ( 8.911eV) + 0.3199069E+00 ( 8.705eV) + 0.3192234E+00 ( 8.687eV) + 0.3142610E+00 ( 8.552eV) + 0.2970960E+00 ( 8.084eV) + 0.2715310E+00 ( 7.389eV) + 0.2346455E+00 ( 6.385eV) + 0.2114594E+00 ( 5.754eV) + 0.2022710E+00 ( 5.504eV) + 0.1845932E+00 ( 5.023eV) + 0.1820653E+00 ( 4.954eV) + 0.1641738E+00 ( 4.467eV) + 0.1501020E+00 ( 4.085eV) + -0.6244501E-01 ( -1.699eV) + -0.9308989E-01 ( -2.533eV) + -0.1137017E+00 ( -3.094eV) + -0.1271930E+00 ( -3.461eV) + -0.1376714E+00 ( -3.746eV) + -0.1425639E+00 ( -3.879eV) + -0.1764846E+00 ( -4.802eV) + -0.2292524E+00 ( -6.238eV) + -0.2514525E+00 ( -6.842eV) + -0.2865103E+00 ( -7.796eV) + -0.3163775E+00 ( -8.609eV) + -0.4002186E+00 ( -10.891eV) + + Total PSPW energy : -0.2085130165E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306041E+01 + main loop : 0.152072E+02 + epilogue : 0.372701E-01 + total : 0.183049E+02 + cputime/step: 0.160075E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117713E+00 0.123908E-02 + dot products : 0.307435E+01 0.323616E-01 + geodesic : 0.264525E+01 0.278447E-01 + ffm_dgemm : 0.487168E+00 0.512808E-02 + fmf_dgemm : 0.202698E+01 0.213367E-01 + m_diagonalize : 0.488796E-01 0.514522E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334997E+00 0.352629E-02 + local pseudopotentials : 0.558853E-03 0.588266E-05 + non-local pseudopotentials : 0.400484E+01 0.421562E-01 + hartree potentials : 0.148919E-01 0.156756E-03 + ion-ion interaction : 0.147928E+01 0.155713E-01 + structure factors : 0.119701E+00 0.126001E-02 + phase factors : 0.641346E-04 0.675101E-06 + masking and packing : 0.420103E+00 0.442214E-02 + queue fft : 0.442665E+01 0.465963E-01 + queue fft (serial) : 0.237674E+01 0.250183E-01 + queue fft (message passing): 0.166241E+01 0.174990E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.899 beta= 97.789 gamma= 89.092 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64148552 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085196145E+03 -0.10230E-05 0.18526E-03 + 20 -0.2085196163E+03 -0.17258E-07 0.51512E-07 + 30 -0.2085196164E+03 -0.73268E-09 0.14886E-08 + 40 -0.2085196164E+03 -0.66588E-09 0.38472E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085196164E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406906566E+02 ( 0.50144E+00/electron) + hartree energy : 0.4604371177E+02 ( 0.95924E+00/electron) + exc-corr energy : -0.5251086119E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019292849E+03 ( -0.96157E+01/ion) + + kinetic (planewave) : 0.1475023187E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443319437E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3293557002E+01 ( -0.68616E-01/electron) + V_Coul (planewave) : 0.9208742354E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6789517584E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368224590E+00 + + orbital energies: + 0.7060749E+00 ( 19.213eV) + 0.6120880E+00 ( 16.656eV) + 0.5783344E+00 ( 15.737eV) + 0.5625157E+00 ( 15.307eV) + 0.5559166E+00 ( 15.127eV) + 0.5491657E+00 ( 14.944eV) + 0.5404509E+00 ( 14.707eV) + 0.5399848E+00 ( 14.694eV) + 0.5254939E+00 ( 14.300eV) + 0.5148865E+00 ( 14.011eV) + 0.5045449E+00 ( 13.729eV) + 0.4960890E+00 ( 13.499eV) + 0.4740688E+00 ( 12.900eV) + 0.4624829E+00 ( 12.585eV) + 0.4611630E+00 ( 12.549eV) + 0.4292258E+00 ( 11.680eV) + 0.4238661E+00 ( 11.534eV) + 0.4182170E+00 ( 11.380eV) + 0.4016266E+00 ( 10.929eV) + 0.3868413E+00 ( 10.527eV) + 0.3587787E+00 ( 9.763eV) + 0.3529470E+00 ( 9.604eV) + 0.3400538E+00 ( 9.253eV) + 0.3274635E+00 ( 8.911eV) + 0.3197828E+00 ( 8.702eV) + 0.3192367E+00 ( 8.687eV) + 0.3139902E+00 ( 8.544eV) + 0.2970705E+00 ( 8.084eV) + 0.2713129E+00 ( 7.383eV) + 0.2347471E+00 ( 6.388eV) + 0.2113933E+00 ( 5.752eV) + 0.2021309E+00 ( 5.500eV) + 0.1846861E+00 ( 5.026eV) + 0.1820227E+00 ( 4.953eV) + 0.1637384E+00 ( 4.456eV) + 0.1498195E+00 ( 4.077eV) + -0.6281518E-01 ( -1.709eV) + -0.9311488E-01 ( -2.534eV) + -0.1136482E+00 ( -3.093eV) + -0.1268443E+00 ( -3.452eV) + -0.1376754E+00 ( -3.746eV) + -0.1425051E+00 ( -3.878eV) + -0.1765587E+00 ( -4.804eV) + -0.2293842E+00 ( -6.242eV) + -0.2512349E+00 ( -6.837eV) + -0.2869150E+00 ( -7.807eV) + -0.3166318E+00 ( -8.616eV) + -0.4003501E+00 ( -10.894eV) + + Total PSPW energy : -0.2085196164E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304787E+01 + main loop : 0.116696E+02 + epilogue : 0.376830E-01 + total : 0.147552E+02 + cputime/step: 0.164361E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.886059E-01 0.124797E-02 + dot products : 0.228048E+01 0.321194E-01 + geodesic : 0.218740E+01 0.308085E-01 + ffm_dgemm : 0.369265E+00 0.520091E-02 + fmf_dgemm : 0.161945E+01 0.228091E-01 + m_diagonalize : 0.374901E-01 0.528030E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250232E+00 0.352440E-02 + local pseudopotentials : 0.555992E-03 0.783088E-05 + non-local pseudopotentials : 0.299164E+01 0.421358E-01 + hartree potentials : 0.114303E-01 0.160990E-03 + ion-ion interaction : 0.118358E+01 0.166701E-01 + structure factors : 0.910044E-01 0.128175E-02 + phase factors : 0.710487E-04 0.100069E-05 + masking and packing : 0.317554E+00 0.447259E-02 + queue fft : 0.331154E+01 0.466415E-01 + queue fft (serial) : 0.178341E+01 0.251184E-01 + queue fft (message passing): 0.124769E+01 0.175730E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.692 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.930 beta= 97.783 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142671 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213136E+03 -0.47926E-06 0.79734E-04 + 20 -0.2085213145E+03 -0.77640E-08 0.26248E-07 + 30 -0.2085213145E+03 -0.95221E-09 0.28790E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213145E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406336110E+02 ( 0.50132E+00/electron) + hartree energy : 0.4605306432E+02 ( 0.95944E+00/electron) + exc-corr energy : -0.5251144312E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019161714E+03 ( -0.96151E+01/ion) + + kinetic (planewave) : 0.1475097010E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443578872E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3298578134E+01 ( -0.68720E-01/electron) + V_Coul (planewave) : 0.9210612864E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789600321E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368692979E+00 + + orbital energies: + 0.7061206E+00 ( 19.215eV) + 0.6121440E+00 ( 16.657eV) + 0.5783926E+00 ( 15.739eV) + 0.5625560E+00 ( 15.308eV) + 0.5559853E+00 ( 15.129eV) + 0.5492464E+00 ( 14.946eV) + 0.5402796E+00 ( 14.702eV) + 0.5399490E+00 ( 14.693eV) + 0.5253521E+00 ( 14.296eV) + 0.5148745E+00 ( 14.011eV) + 0.5045248E+00 ( 13.729eV) + 0.4962209E+00 ( 13.503eV) + 0.4741351E+00 ( 12.902eV) + 0.4622898E+00 ( 12.580eV) + 0.4609481E+00 ( 12.543eV) + 0.4290801E+00 ( 11.676eV) + 0.4236532E+00 ( 11.528eV) + 0.4180912E+00 ( 11.377eV) + 0.4017258E+00 ( 10.932eV) + 0.3866278E+00 ( 10.521eV) + 0.3586475E+00 ( 9.759eV) + 0.3529305E+00 ( 9.604eV) + 0.3400158E+00 ( 9.252eV) + 0.3274640E+00 ( 8.911eV) + 0.3197079E+00 ( 8.700eV) + 0.3191426E+00 ( 8.684eV) + 0.3139424E+00 ( 8.543eV) + 0.2970450E+00 ( 8.083eV) + 0.2712168E+00 ( 7.380eV) + 0.2347327E+00 ( 6.387eV) + 0.2113125E+00 ( 5.750eV) + 0.2019775E+00 ( 5.496eV) + 0.1847298E+00 ( 5.027eV) + 0.1819651E+00 ( 4.952eV) + 0.1634519E+00 ( 4.448eV) + 0.1495969E+00 ( 4.071eV) + -0.6307456E-01 ( -1.716eV) + -0.9311509E-01 ( -2.534eV) + -0.1136428E+00 ( -3.092eV) + -0.1266150E+00 ( -3.445eV) + -0.1377199E+00 ( -3.748eV) + -0.1424841E+00 ( -3.877eV) + -0.1766461E+00 ( -4.807eV) + -0.2294893E+00 ( -6.245eV) + -0.2511049E+00 ( -6.833eV) + -0.2872217E+00 ( -7.816eV) + -0.3168184E+00 ( -8.621eV) + -0.4004635E+00 ( -10.897eV) + + Total PSPW energy : -0.2085213145E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304690E+01 + main loop : 0.975560E+01 + epilogue : 0.366039E-01 + total : 0.128391E+02 + cputime/step: 0.162593E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.758996E-01 0.126499E-02 + dot products : 0.195880E+01 0.326466E-01 + geodesic : 0.180614E+01 0.301024E-01 + ffm_dgemm : 0.310511E+00 0.517518E-02 + fmf_dgemm : 0.133834E+01 0.223056E-01 + m_diagonalize : 0.316420E-01 0.527366E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211517E+00 0.352528E-02 + local pseudopotentials : 0.563860E-03 0.939767E-05 + non-local pseudopotentials : 0.253895E+01 0.423158E-01 + hartree potentials : 0.954795E-02 0.159132E-03 + ion-ion interaction : 0.887479E+00 0.147913E-01 + structure factors : 0.736163E-01 0.122694E-02 + phase factors : 0.641346E-04 0.106891E-05 + masking and packing : 0.273322E+00 0.455536E-02 + queue fft : 0.281953E+01 0.469921E-01 + queue fft (serial) : 0.150105E+01 0.250175E-01 + queue fft (message passing): 0.107705E+01 0.179508E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996449171007 48.00000000000000 3.5508289933261494E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.899 beta= 97.789 gamma= 89.092 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64148552 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085196179E+03 -0.39106E-06 0.78826E-04 + 20 -0.2085196186E+03 -0.61731E-08 0.20443E-07 + 30 -0.2085196186E+03 -0.92412E-09 0.21961E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085196186E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406919379E+02 ( 0.50144E+00/electron) + hartree energy : 0.4604371696E+02 ( 0.95924E+00/electron) + exc-corr energy : -0.5251083250E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019294021E+03 ( -0.96157E+01/ion) + + kinetic (planewave) : 0.1475021685E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443317388E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3293530811E+01 ( -0.68615E-01/electron) + V_Coul (planewave) : 0.9208743392E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6789513911E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368214242E+00 + + orbital energies: + 0.7060710E+00 ( 19.213eV) + 0.6120857E+00 ( 16.656eV) + 0.5783364E+00 ( 15.737eV) + 0.5625124E+00 ( 15.307eV) + 0.5559195E+00 ( 15.127eV) + 0.5491671E+00 ( 14.944eV) + 0.5404494E+00 ( 14.706eV) + 0.5399902E+00 ( 14.694eV) + 0.5254964E+00 ( 14.300eV) + 0.5148879E+00 ( 14.011eV) + 0.5045522E+00 ( 13.730eV) + 0.4960935E+00 ( 13.499eV) + 0.4740725E+00 ( 12.900eV) + 0.4624867E+00 ( 12.585eV) + 0.4611660E+00 ( 12.549eV) + 0.4292257E+00 ( 11.680eV) + 0.4238674E+00 ( 11.534eV) + 0.4182181E+00 ( 11.380eV) + 0.4016317E+00 ( 10.929eV) + 0.3868425E+00 ( 10.527eV) + 0.3587788E+00 ( 9.763eV) + 0.3529493E+00 ( 9.604eV) + 0.3400515E+00 ( 9.253eV) + 0.3274646E+00 ( 8.911eV) + 0.3197852E+00 ( 8.702eV) + 0.3192377E+00 ( 8.687eV) + 0.3139897E+00 ( 8.544eV) + 0.2970734E+00 ( 8.084eV) + 0.2713117E+00 ( 7.383eV) + 0.2347491E+00 ( 6.388eV) + 0.2113916E+00 ( 5.752eV) + 0.2021296E+00 ( 5.500eV) + 0.1846850E+00 ( 5.026eV) + 0.1820237E+00 ( 4.953eV) + 0.1637383E+00 ( 4.456eV) + 0.1498234E+00 ( 4.077eV) + -0.6281454E-01 ( -1.709eV) + -0.9311497E-01 ( -2.534eV) + -0.1136461E+00 ( -3.092eV) + -0.1268386E+00 ( -3.451eV) + -0.1376735E+00 ( -3.746eV) + -0.1425062E+00 ( -3.878eV) + -0.1765566E+00 ( -4.804eV) + -0.2293850E+00 ( -6.242eV) + -0.2512319E+00 ( -6.836eV) + -0.2869172E+00 ( -7.807eV) + -0.3166244E+00 ( -8.616eV) + -0.4003486E+00 ( -10.894eV) + + Total PSPW energy : -0.2085196186E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306529E+01 + main loop : 0.970023E+01 + epilogue : 0.378830E-01 + total : 0.128034E+02 + cputime/step: 0.164411E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.738454E-01 0.125162E-02 + dot products : 0.190552E+01 0.322969E-01 + geodesic : 0.172330E+01 0.292084E-01 + ffm_dgemm : 0.314969E+00 0.533846E-02 + fmf_dgemm : 0.139290E+01 0.236085E-01 + m_diagonalize : 0.319166E-01 0.540960E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207841E+00 0.352272E-02 + local pseudopotentials : 0.554085E-03 0.939127E-05 + non-local pseudopotentials : 0.258050E+01 0.437373E-01 + hartree potentials : 0.989199E-02 0.167661E-03 + ion-ion interaction : 0.887593E+00 0.150439E-01 + structure factors : 0.725400E-01 0.122949E-02 + phase factors : 0.760555E-04 0.128908E-05 + masking and packing : 0.265334E+00 0.449718E-02 + queue fft : 0.277889E+01 0.470999E-01 + queue fft (serial) : 0.148043E+01 0.250921E-01 + queue fft (message passing): 0.106019E+01 0.179694E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:27 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.899 beta= 97.789 gamma= 89.092 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64148552 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085196231E+03 -0.13843E-08 0.28814E-06 + 20 -0.2085196231E+03 -0.94903E-09 0.57772E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085196231E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406943981E+02 ( 0.50145E+00/electron) + hartree energy : 0.4604371746E+02 ( 0.95924E+00/electron) + exc-corr energy : -0.5251077511E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019296361E+03 ( -0.96157E+01/ion) + + kinetic (planewave) : 0.1475018576E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443313155E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3293471373E+01 ( -0.68614E-01/electron) + V_Coul (planewave) : 0.9208743493E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6789506582E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368194123E+00 + + orbital energies: + 0.7060643E+00 ( 19.213eV) + 0.6120821E+00 ( 16.656eV) + 0.5783394E+00 ( 15.738eV) + 0.5625067E+00 ( 15.307eV) + 0.5559263E+00 ( 15.128eV) + 0.5491717E+00 ( 14.944eV) + 0.5404453E+00 ( 14.706eV) + 0.5400004E+00 ( 14.694eV) + 0.5255000E+00 ( 14.300eV) + 0.5148913E+00 ( 14.011eV) + 0.5045659E+00 ( 13.730eV) + 0.4961031E+00 ( 13.500eV) + 0.4740813E+00 ( 12.901eV) + 0.4624941E+00 ( 12.585eV) + 0.4611713E+00 ( 12.549eV) + 0.4292259E+00 ( 11.680eV) + 0.4238702E+00 ( 11.534eV) + 0.4182199E+00 ( 11.380eV) + 0.4016426E+00 ( 10.929eV) + 0.3868439E+00 ( 10.527eV) + 0.3587788E+00 ( 9.763eV) + 0.3529535E+00 ( 9.604eV) + 0.3400461E+00 ( 9.253eV) + 0.3274682E+00 ( 8.911eV) + 0.3197892E+00 ( 8.702eV) + 0.3192399E+00 ( 8.687eV) + 0.3139885E+00 ( 8.544eV) + 0.2970784E+00 ( 8.084eV) + 0.2713099E+00 ( 7.383eV) + 0.2347551E+00 ( 6.388eV) + 0.2113877E+00 ( 5.752eV) + 0.2021269E+00 ( 5.500eV) + 0.1846840E+00 ( 5.026eV) + 0.1820257E+00 ( 4.953eV) + 0.1637365E+00 ( 4.456eV) + 0.1498273E+00 ( 4.077eV) + -0.6281743E-01 ( -1.709eV) + -0.9311361E-01 ( -2.534eV) + -0.1136421E+00 ( -3.092eV) + -0.1268255E+00 ( -3.451eV) + -0.1376695E+00 ( -3.746eV) + -0.1425083E+00 ( -3.878eV) + -0.1765525E+00 ( -4.804eV) + -0.2293860E+00 ( -6.242eV) + -0.2512247E+00 ( -6.836eV) + -0.2869217E+00 ( -7.808eV) + -0.3166132E+00 ( -8.616eV) + -0.4003467E+00 ( -10.894eV) + + Total PSPW energy : -0.2085196231E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223883E+00 + main loop : 0.457671E+01 + epilogue : 0.406139E-01 + total : 0.484121E+01 + cputime/step: 0.169508E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.354760E-01 0.131392E-02 + dot products : 0.830109E+00 0.307448E-01 + geodesic : 0.688747E+00 0.255092E-01 + ffm_dgemm : 0.132320E+00 0.490073E-02 + fmf_dgemm : 0.579384E+00 0.214587E-01 + m_diagonalize : 0.138366E-01 0.512467E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.953016E-01 0.352969E-02 + local pseudopotentials : 0.547886E-03 0.202921E-04 + non-local pseudopotentials : 0.119845E+01 0.443872E-01 + hartree potentials : 0.436997E-02 0.161851E-03 + ion-ion interaction : 0.591940E+00 0.219237E-01 + structure factors : 0.411172E-01 0.152286E-02 + phase factors : 0.708103E-04 0.262260E-05 + masking and packing : 0.129550E+00 0.479815E-02 + queue fft : 0.127184E+01 0.471051E-01 + queue fft (serial) : 0.678859E+00 0.251429E-01 + queue fft (message passing): 0.483523E+00 0.179083E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:32 2011 <<< +warning: line search wanted E= -208.521976 found E= -208.513017 Giving up search, set alpha= 0.02 + + -------- + Step 53 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99959526 5.47589798 3.02119357 + 2 Si 14.0000 4.38701048 6.29299849 6.60701295 + 3 Si 14.0000 1.97912817 10.00695495 3.34703858 + 4 Si 14.0000 3.40747757 1.76194152 6.28116795 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29864940 9.13683042 8.76607026 + 7 Mg 12.0000 4.08795635 2.63206605 0.86213627 + 8 O 8.0000 0.11264834 8.29720455 1.67437228 + 9 O 8.0000 5.27395740 3.47169193 7.95383425 + 10 O 8.0000 3.45764368 7.26983308 3.50174065 + 11 O 8.0000 1.92896207 4.49906339 6.12646588 + 12 O 8.0000 0.63419606 5.81125247 9.56326585 + 13 O 8.0000 4.75240969 5.95764400 0.06494068 + 14 O 8.0000 1.28465617 2.07517522 2.35104267 + 15 O 8.0000 4.10194958 9.69372125 7.27716386 + 16 O 8.0000 4.61590671 11.30280603 3.58832143 + 17 O 8.0000 0.77069903 0.46609044 6.03988509 + 18 O 8.0000 0.16563669 7.70392267 5.66671517 + 19 O 8.0000 5.22096905 4.06497380 3.96149136 + 20 H 1.0000 5.64866734 9.16108067 4.87698899 + 21 H 1.0000 -0.26206160 2.60781580 4.75121754 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.696 9.628 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.907 beta= 97.788 gamma= 89.093 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.696 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.907 beta= 97.788 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64147080 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085195106E+03 -0.20525E-07 0.51255E-05 + 20 -0.2085195106E+03 -0.90067E-09 0.70674E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085195106E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406770054E+02 ( 0.50141E+00/electron) + hartree energy : 0.4604552921E+02 ( 0.95928E+00/electron) + exc-corr energy : -0.5251088532E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019260174E+03 ( -0.96155E+01/ion) + + kinetic (planewave) : 0.1475025289E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443368830E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3293783025E+01 ( -0.68620E-01/electron) + V_Coul (planewave) : 0.9209105841E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6789522076E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368319464E+00 + + orbital energies: + 0.7060903E+00 ( 19.214eV) + 0.6120926E+00 ( 16.656eV) + 0.5783504E+00 ( 15.738eV) + 0.5625321E+00 ( 15.307eV) + 0.5559300E+00 ( 15.128eV) + 0.5491980E+00 ( 14.945eV) + 0.5404159E+00 ( 14.706eV) + 0.5399658E+00 ( 14.693eV) + 0.5254442E+00 ( 14.298eV) + 0.5148812E+00 ( 14.011eV) + 0.5045380E+00 ( 13.729eV) + 0.4961117E+00 ( 13.500eV) + 0.4741106E+00 ( 12.901eV) + 0.4624345E+00 ( 12.584eV) + 0.4611191E+00 ( 12.548eV) + 0.4291911E+00 ( 11.679eV) + 0.4238310E+00 ( 11.533eV) + 0.4181987E+00 ( 11.380eV) + 0.4016530E+00 ( 10.930eV) + 0.3867899E+00 ( 10.525eV) + 0.3587429E+00 ( 9.762eV) + 0.3529562E+00 ( 9.605eV) + 0.3400347E+00 ( 9.253eV) + 0.3274690E+00 ( 8.911eV) + 0.3197647E+00 ( 8.701eV) + 0.3192324E+00 ( 8.687eV) + 0.3139644E+00 ( 8.543eV) + 0.2970617E+00 ( 8.084eV) + 0.2712892E+00 ( 7.382eV) + 0.2347510E+00 ( 6.388eV) + 0.2113729E+00 ( 5.752eV) + 0.2021045E+00 ( 5.500eV) + 0.1846947E+00 ( 5.026eV) + 0.1820071E+00 ( 4.953eV) + 0.1636804E+00 ( 4.454eV) + 0.1497600E+00 ( 4.075eV) + -0.6288724E-01 ( -1.711eV) + -0.9311580E-01 ( -2.534eV) + -0.1136542E+00 ( -3.093eV) + -0.1267986E+00 ( -3.450eV) + -0.1376902E+00 ( -3.747eV) + -0.1425018E+00 ( -3.878eV) + -0.1765860E+00 ( -4.805eV) + -0.2294137E+00 ( -6.243eV) + -0.2512091E+00 ( -6.836eV) + -0.2869915E+00 ( -7.809eV) + -0.3166846E+00 ( -8.617eV) + -0.4003809E+00 ( -10.895eV) + + Total PSPW energy : -0.2085195106E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00383 0.00119 0.01100 ) + 2 Si ( 0.00383 -0.00119 -0.01100 ) + 3 Si ( 0.00276 -0.00188 -0.00155 ) + 4 Si ( -0.00276 0.00188 0.00155 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00570 -0.00112 -0.00071 ) + 7 Mg ( 0.00570 0.00112 0.00071 ) + 8 O ( -0.00282 0.01006 -0.01080 ) + 9 O ( 0.00282 -0.01006 0.01080 ) + 10 O ( 0.00604 -0.01574 -0.00053 ) + 11 O ( -0.00604 0.01574 0.00053 ) + 12 O ( -0.00286 -0.00533 -0.01143 ) + 13 O ( 0.00286 0.00533 0.01143 ) + 14 O ( -0.00677 0.01763 -0.01428 ) + 15 O ( 0.00677 -0.01763 0.01428 ) + 16 O ( 0.00231 -0.01026 0.00542 ) + 17 O ( -0.00231 0.01026 -0.00542 ) + 18 O ( -0.00427 -0.02157 -0.00569 ) + 19 O ( 0.00427 0.02157 0.00569 ) + 20 H ( -0.00313 0.00571 0.00209 ) + 21 H ( 0.00313 -0.00571 -0.00209 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.652056E-01 + |F|/nion = 0.310503E-02 + max|Fatom|= 0.236709E-01 ( 1.217eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00382 -0.00753 0.01270 ) + ( -0.01462 0.00567 -0.01811 ) + ( 0.01826 -0.01610 0.00028 ) + =================================================== + |S| = 0.37409E-01 + pressure = 0.713E-03 au + = 0.210E+00 Mbar + = 0.210E+02 GPa + = 0.207E+06 atm + + + dE/da = -0.00405 + dE/db = 0.00567 + dE/dc = -0.00275 + dE/dalpha = 0.17822 + dE/dbeta = -0.12305 + dE/dgamma = 0.10697 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305267E+01 + main loop : 0.104802E+02 + epilogue : 0.375991E-01 + total : 0.135705E+02 + cputime/step: 0.275796E+00 ( 38 evalulations, 17 linesearches) + + +Time spent doing total step + FFTs : 0.762403E-01 0.200632E-02 + dot products : 0.126304E+01 0.332378E-01 + geodesic : 0.105624E+01 0.277957E-01 + ffm_dgemm : 0.202602E+00 0.533162E-02 + fmf_dgemm : 0.852568E+00 0.224360E-01 + m_diagonalize : 0.206296E-01 0.542885E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.134444E+00 0.353801E-02 + local pseudopotentials : 0.439548E-02 0.115671E-03 + non-local pseudopotentials : 0.172980E+01 0.455210E-01 + hartree potentials : 0.570679E-02 0.150179E-03 + ion-ion interaction : 0.154065E+01 0.405434E-01 + structure factors : 0.603883E-01 0.158917E-02 + phase factors : 0.658035E-04 0.173167E-05 + masking and packing : 0.196491E+00 0.517080E-02 + queue fft : 0.175762E+01 0.462530E-01 + queue fft (serial) : 0.978108E+00 0.257397E-01 + queue fft (message passing): 0.638746E+00 0.168091E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:45 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 53 -208.51951063 2.0D-03 0.23661 0.08477 0.00004 0.00014 3089.9 ok ok - Forcing step in negative mode 1 eval=-5.3D+02 grad=-2.0D-01 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * @@ -67363,7 +62722,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:25 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:59:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -67392,6 +62751,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99977282263570 48.00000000000000 2.2717736430166724E-004 number of processors used: 1 processor grid : 1 x 1 @@ -67448,20 +62809,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.330 0.697 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + lattice: a1=< 6.720 0.109 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.343 0.757 9.622 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.046 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.898 beta= 97.780 gamma= 89.104 - omega= 709.9 + lattice: a= 6.721 b= 10.964 c= 9.745 + alpha= 85.543 beta= 97.846 gamma= 89.071 + omega= 708.9 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64173391 + madelung= 1.64204726 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -67476,86 +62837,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:59:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085265483E+03 -0.44773E-04 0.95161E-02 - 20 -0.2085266328E+03 -0.87658E-06 0.29376E-05 - 30 -0.2085266349E+03 -0.33989E-07 0.71202E-07 - 40 -0.2085266349E+03 -0.81670E-09 0.16857E-08 - 50 -0.2085266349E+03 -0.55816E-09 0.27950E-11 + 10 -0.2084995671E+03 -0.77419E-04 0.15613E-01 + 20 -0.2084997070E+03 -0.12208E-05 0.26475E-05 + 30 -0.2084997097E+03 -0.33480E-07 0.60419E-07 + 40 -0.2084997098E+03 -0.13824E-08 0.13632E-08 + 50 -0.2084997098E+03 -0.68862E-09 0.14362E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:00:05 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085266349E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409657241E+02 ( 0.50201E+00/electron) - hartree energy : 0.4601469339E+02 ( 0.95864E+00/electron) - exc-corr energy : -0.5249241482E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019869741E+03 ( -0.96184E+01/ion) + total energy : -0.2084997098E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2414887327E+02 ( 0.50310E+00/electron) + hartree energy : 0.4598664391E+02 ( 0.95806E+00/electron) + exc-corr energy : -0.5250608101E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020440952E+03 ( -0.96211E+01/ion) - kinetic (planewave) : 0.1474103545E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1442066516E+03 ( -0.30043E+01/electron) - V_nl (planewave) : -0.3265642247E+01 ( -0.68034E-01/electron) - V_Coul (planewave) : 0.9202938677E+02 ( 0.19173E+01/electron) - V_xc. (planewave) : -0.6787087497E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365340583E+00 + kinetic (planewave) : 0.1474425148E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1441258121E+03 ( -0.30026E+01/electron) + V_nl (planewave) : -0.3252880168E+01 ( -0.67768E-01/electron) + V_Coul (planewave) : 0.9197328783E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6788823707E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362149933E+00 orbital energies: - 0.7044495E+00 ( 19.169eV) - 0.6084933E+00 ( 16.558eV) - 0.5780691E+00 ( 15.730eV) - 0.5608826E+00 ( 15.263eV) - 0.5551322E+00 ( 15.106eV) - 0.5456391E+00 ( 14.848eV) - 0.5419499E+00 ( 14.747eV) - 0.5415113E+00 ( 14.735eV) - 0.5275583E+00 ( 14.356eV) - 0.5145877E+00 ( 14.003eV) - 0.5041926E+00 ( 13.720eV) - 0.4937820E+00 ( 13.437eV) - 0.4723949E+00 ( 12.855eV) - 0.4640201E+00 ( 12.627eV) - 0.4631238E+00 ( 12.602eV) - 0.4316810E+00 ( 11.747eV) - 0.4238531E+00 ( 11.534eV) - 0.4175388E+00 ( 11.362eV) - 0.4012573E+00 ( 10.919eV) - 0.3902588E+00 ( 10.620eV) - 0.3602140E+00 ( 9.802eV) - 0.3534711E+00 ( 9.619eV) - 0.3399832E+00 ( 9.251eV) - 0.3257689E+00 ( 8.865eV) - 0.3207497E+00 ( 8.728eV) - 0.3186156E+00 ( 8.670eV) - 0.3147909E+00 ( 8.566eV) - 0.2973969E+00 ( 8.093eV) - 0.2717958E+00 ( 7.396eV) - 0.2335067E+00 ( 6.354eV) - 0.2112741E+00 ( 5.749eV) - 0.2030299E+00 ( 5.525eV) - 0.1823173E+00 ( 4.961eV) - 0.1819788E+00 ( 4.952eV) - 0.1673379E+00 ( 4.554eV) - 0.1547502E+00 ( 4.211eV) - -0.5787043E-01 ( -1.575eV) - -0.9433657E-01 ( -2.567eV) - -0.1154307E+00 ( -3.141eV) - -0.1303000E+00 ( -3.546eV) - -0.1376575E+00 ( -3.746eV) - -0.1424474E+00 ( -3.876eV) - -0.1749908E+00 ( -4.762eV) - -0.2277903E+00 ( -6.199eV) - -0.2523642E+00 ( -6.867eV) - -0.2846948E+00 ( -7.747eV) - -0.3124655E+00 ( -8.503eV) - -0.3987220E+00 ( -10.850eV) + 0.7043026E+00 ( 19.165eV) + 0.6119005E+00 ( 16.651eV) + 0.5776221E+00 ( 15.718eV) + 0.5621778E+00 ( 15.298eV) + 0.5572987E+00 ( 15.165eV) + 0.5463203E+00 ( 14.866eV) + 0.5429534E+00 ( 14.775eV) + 0.5423370E+00 ( 14.758eV) + 0.5284369E+00 ( 14.380eV) + 0.5142167E+00 ( 13.993eV) + 0.5049953E+00 ( 13.742eV) + 0.4952216E+00 ( 13.476eV) + 0.4712139E+00 ( 12.822eV) + 0.4643779E+00 ( 12.636eV) + 0.4642847E+00 ( 12.634eV) + 0.4314669E+00 ( 11.741eV) + 0.4265820E+00 ( 11.608eV) + 0.4201637E+00 ( 11.433eV) + 0.3999022E+00 ( 10.882eV) + 0.3895016E+00 ( 10.599eV) + 0.3615133E+00 ( 9.837eV) + 0.3541323E+00 ( 9.637eV) + 0.3408785E+00 ( 9.276eV) + 0.3269780E+00 ( 8.898eV) + 0.3211084E+00 ( 8.738eV) + 0.3194811E+00 ( 8.694eV) + 0.3153788E+00 ( 8.582eV) + 0.2972095E+00 ( 8.088eV) + 0.2730673E+00 ( 7.431eV) + 0.2341482E+00 ( 6.372eV) + 0.2124343E+00 ( 5.781eV) + 0.2036176E+00 ( 5.541eV) + 0.1841175E+00 ( 5.010eV) + 0.1825702E+00 ( 4.968eV) + 0.1671816E+00 ( 4.549eV) + 0.1526261E+00 ( 4.153eV) + -0.5841539E-01 ( -1.590eV) + -0.9374477E-01 ( -2.551eV) + -0.1134010E+00 ( -3.086eV) + -0.1292715E+00 ( -3.518eV) + -0.1373381E+00 ( -3.737eV) + -0.1432435E+00 ( -3.898eV) + -0.1742772E+00 ( -4.742eV) + -0.2277150E+00 ( -6.196eV) + -0.2537069E+00 ( -6.904eV) + -0.2822937E+00 ( -7.682eV) + -0.3148421E+00 ( -8.567eV) + -0.3990328E+00 ( -10.858eV) - Total PSPW energy : -0.2085266349E+03 + Total PSPW energy : -0.2084997098E+03 === Spin Contamination === @@ -67591,43 +62952,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309282E+01 - main loop : 0.143918E+02 - epilogue : 0.357292E-01 - total : 0.175204E+02 - cputime/step: 0.148369E+00 ( 97 evalulations, 41 linesearches) + prologue : 0.306350E+01 + main loop : 0.164116E+02 + epilogue : 0.401959E-01 + total : 0.195152E+02 + cputime/step: 0.167465E+00 ( 98 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.117078E+00 0.120699E-02 - dot products : 0.269946E+01 0.278295E-01 - geodesic : 0.266437E+01 0.274678E-01 - ffm_dgemm : 0.494983E+00 0.510291E-02 - fmf_dgemm : 0.196053E+01 0.202117E-01 - m_diagonalize : 0.478175E-01 0.492964E-03 + FFTs : 0.122319E+00 0.124816E-02 + dot products : 0.353798E+01 0.361018E-01 + geodesic : 0.292523E+01 0.298493E-01 + ffm_dgemm : 0.511894E+00 0.522341E-02 + fmf_dgemm : 0.219758E+01 0.224243E-01 + m_diagonalize : 0.506635E-01 0.516974E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343089E+00 0.353700E-02 - local pseudopotentials : 0.622988E-03 0.642255E-05 - non-local pseudopotentials : 0.333170E+01 0.343474E-01 - hartree potentials : 0.132854E-01 0.136963E-03 - ion-ion interaction : 0.147791E+01 0.152362E-01 - structure factors : 0.110927E+00 0.114358E-02 - phase factors : 0.548363E-04 0.565322E-06 - masking and packing : 0.485314E+00 0.500324E-02 - queue fft : 0.452037E+01 0.466018E-01 - queue fft (serial) : 0.246908E+01 0.254544E-01 - queue fft (message passing): 0.169555E+01 0.174799E-01 + exchange correlation : 0.345770E+00 0.352827E-02 + local pseudopotentials : 0.566006E-03 0.577557E-05 + non-local pseudopotentials : 0.449841E+01 0.459021E-01 + hartree potentials : 0.158491E-01 0.161726E-03 + ion-ion interaction : 0.147912E+01 0.150931E-01 + structure factors : 0.124674E+00 0.127218E-02 + phase factors : 0.710487E-04 0.724987E-06 + masking and packing : 0.452356E+00 0.461587E-02 + queue fft : 0.470990E+01 0.480602E-01 + queue fft (serial) : 0.246953E+01 0.251993E-01 + queue fft (message passing): 0.183102E+01 0.186839E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:43:42 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:00:05 2011 <<< Line search: - step= 0.50 grad=-3.8D-03 hess= 5.6D-03 energy= -208.526635 mode=downhill - new step= 0.34 predicted energy= -208.526782 + step= 0.50 grad=-1.1D-02 hess= 1.0D-01 energy= -208.499710 mode=bracket + new step= 0.06 predicted energy= -208.519831 **************************************************** * * * NWPW PSPW Calculation * @@ -67643,7 +63004,286 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:42 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:00:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991430532465 47.99999999999999 8.5694675348690907E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.333 0.702 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.866 beta= 97.794 gamma= 89.090 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64153427 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085180703E+03 -0.62346E-04 0.12328E-01 + 20 -0.2085181826E+03 -0.98551E-06 0.21293E-05 + 30 -0.2085181849E+03 -0.29278E-07 0.52533E-07 + 40 -0.2085181849E+03 -0.11000E-08 0.12342E-08 + 50 -0.2085181849E+03 -0.93675E-09 0.38841E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:00:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085181849E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2407675405E+02 ( 0.50160E+00/electron) + hartree energy : 0.4603853167E+02 ( 0.95914E+00/electron) + exc-corr energy : -0.5251037679E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019405114E+03 ( -0.96162E+01/ion) + + kinetic (planewave) : 0.1474955094E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443131169E+03 ( -0.30065E+01/electron) + V_nl (planewave) : -0.3288220926E+01 ( -0.68505E-01/electron) + V_Coul (planewave) : 0.9207706335E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6789448087E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367627994E+00 + + orbital energies: + 0.7058907E+00 ( 19.208eV) + 0.6120715E+00 ( 16.655eV) + 0.5782808E+00 ( 15.736eV) + 0.5624065E+00 ( 15.304eV) + 0.5558755E+00 ( 15.126eV) + 0.5489539E+00 ( 14.938eV) + 0.5406496E+00 ( 14.712eV) + 0.5404091E+00 ( 14.705eV) + 0.5257658E+00 ( 14.307eV) + 0.5148119E+00 ( 14.009eV) + 0.5046117E+00 ( 13.731eV) + 0.4960462E+00 ( 13.498eV) + 0.4737344E+00 ( 12.891eV) + 0.4627214E+00 ( 12.591eV) + 0.4614445E+00 ( 12.557eV) + 0.4294610E+00 ( 11.686eV) + 0.4240583E+00 ( 11.539eV) + 0.4183929E+00 ( 11.385eV) + 0.4014935E+00 ( 10.925eV) + 0.3871008E+00 ( 10.534eV) + 0.3590251E+00 ( 9.770eV) + 0.3531077E+00 ( 9.609eV) + 0.3401407E+00 ( 9.256eV) + 0.3273903E+00 ( 8.909eV) + 0.3198905E+00 ( 8.705eV) + 0.3192802E+00 ( 8.688eV) + 0.3141231E+00 ( 8.548eV) + 0.2970941E+00 ( 8.084eV) + 0.2714399E+00 ( 7.386eV) + 0.2346628E+00 ( 6.386eV) + 0.2115287E+00 ( 5.756eV) + 0.2022930E+00 ( 5.505eV) + 0.1846551E+00 ( 5.025eV) + 0.1820784E+00 ( 4.955eV) + 0.1640599E+00 ( 4.464eV) + 0.1500846E+00 ( 4.084eV) + -0.6240971E-01 ( -1.698eV) + -0.9321372E-01 ( -2.536eV) + -0.1136310E+00 ( -3.092eV) + -0.1270804E+00 ( -3.458eV) + -0.1376441E+00 ( -3.746eV) + -0.1425350E+00 ( -3.879eV) + -0.1763142E+00 ( -4.798eV) + -0.2292200E+00 ( -6.237eV) + -0.2514846E+00 ( -6.843eV) + -0.2864529E+00 ( -7.795eV) + -0.3164546E+00 ( -8.611eV) + -0.4002170E+00 ( -10.891eV) + + Total PSPW energy : -0.2085181849E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306135E+01 + main loop : 0.161039E+02 + epilogue : 0.388050E-01 + total : 0.192040E+02 + cputime/step: 0.171318E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118661E+00 0.126235E-02 + dot products : 0.348982E+01 0.371257E-01 + geodesic : 0.281170E+01 0.299117E-01 + ffm_dgemm : 0.500584E+00 0.532536E-02 + fmf_dgemm : 0.214406E+01 0.228092E-01 + m_diagonalize : 0.489461E-01 0.520704E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.330705E+00 0.351814E-02 + local pseudopotentials : 0.597000E-03 0.635107E-05 + non-local pseudopotentials : 0.444674E+01 0.473058E-01 + hartree potentials : 0.152698E-01 0.162444E-03 + ion-ion interaction : 0.147804E+01 0.157239E-01 + structure factors : 0.122211E+00 0.130011E-02 + phase factors : 0.901222E-04 0.958747E-06 + masking and packing : 0.445698E+00 0.474147E-02 + queue fft : 0.458634E+01 0.487909E-01 + queue fft (serial) : 0.238148E+01 0.253349E-01 + queue fft (message passing): 0.180653E+01 0.192184E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:00:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:24 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -67728,20 +63368,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.329 0.695 9.629 > + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > reciprocal: b1=< 0.935 0.000 0.129 > b2=< -0.009 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.908 beta= 97.771 gamma= 89.107 - omega= 709.9 + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.896 beta= 97.789 gamma= 89.092 + omega= 709.4 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64169143 + madelung= 1.64148664 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -67756,85 +63396,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:00:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085267696E+03 -0.46768E-05 0.99749E-03 - 20 -0.2085267784E+03 -0.92333E-07 0.31034E-06 - 30 -0.2085267786E+03 -0.35112E-08 0.74112E-08 - 40 -0.2085267786E+03 -0.76955E-09 0.11345E-09 + 10 -0.2085196676E+03 -0.67207E-06 0.11176E-03 + 20 -0.2085196689E+03 -0.12520E-07 0.28148E-07 + 30 -0.2085196689E+03 -0.91462E-09 0.56623E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:57 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:00:38 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085267786E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409566205E+02 ( 0.50199E+00/electron) - hartree energy : 0.4599086053E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249158017E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020096639E+03 ( -0.96195E+01/ion) + total energy : -0.2085196689E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406986438E+02 ( 0.50146E+00/electron) + hartree energy : 0.4604417138E+02 ( 0.95925E+00/electron) + exc-corr energy : -0.5251085220E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019296710E+03 ( -0.96157E+01/ion) - kinetic (planewave) : 0.1474049662E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441596130E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3261748272E+01 ( -0.67953E-01/electron) - V_Coul (planewave) : 0.9198172105E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6786966392E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365342588E+00 + kinetic (planewave) : 0.1475022935E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443321006E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3293510046E+01 ( -0.68615E-01/electron) + V_Coul (planewave) : 0.9208834276E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6789516128E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368170162E+00 orbital energies: - 0.7045758E+00 ( 19.173eV) - 0.6092108E+00 ( 16.578eV) - 0.5775203E+00 ( 15.715eV) - 0.5605814E+00 ( 15.254eV) - 0.5545871E+00 ( 15.091eV) - 0.5457070E+00 ( 14.850eV) - 0.5416416E+00 ( 14.739eV) - 0.5412465E+00 ( 14.728eV) - 0.5274822E+00 ( 14.354eV) - 0.5140985E+00 ( 13.989eV) - 0.5043777E+00 ( 13.725eV) - 0.4940436E+00 ( 13.444eV) - 0.4723538E+00 ( 12.854eV) - 0.4640794E+00 ( 12.628eV) - 0.4633769E+00 ( 12.609eV) - 0.4314660E+00 ( 11.741eV) - 0.4241413E+00 ( 11.542eV) - 0.4177441E+00 ( 11.367eV) - 0.4009133E+00 ( 10.909eV) - 0.3900580E+00 ( 10.614eV) - 0.3603981E+00 ( 9.807eV) - 0.3534891E+00 ( 9.619eV) - 0.3401572E+00 ( 9.256eV) - 0.3257355E+00 ( 8.864eV) - 0.3209854E+00 ( 8.735eV) - 0.3185855E+00 ( 8.669eV) - 0.3147269E+00 ( 8.564eV) - 0.2972789E+00 ( 8.089eV) - 0.2717560E+00 ( 7.395eV) - 0.2333919E+00 ( 6.351eV) - 0.2113897E+00 ( 5.752eV) - 0.2029909E+00 ( 5.524eV) - 0.1824762E+00 ( 4.965eV) - 0.1819430E+00 ( 4.951eV) - 0.1676134E+00 ( 4.561eV) - 0.1546573E+00 ( 4.208eV) - -0.5813723E-01 ( -1.582eV) - -0.9422269E-01 ( -2.564eV) - -0.1153958E+00 ( -3.140eV) - -0.1301179E+00 ( -3.541eV) - -0.1376141E+00 ( -3.745eV) - -0.1425333E+00 ( -3.879eV) - -0.1748551E+00 ( -4.758eV) - -0.2279517E+00 ( -6.203eV) - -0.2528605E+00 ( -6.881eV) - -0.2837443E+00 ( -7.721eV) - -0.3128266E+00 ( -8.513eV) - -0.3986901E+00 ( -10.849eV) + 0.7060412E+00 ( 19.213eV) + 0.6120898E+00 ( 16.656eV) + 0.5783348E+00 ( 15.737eV) + 0.5625063E+00 ( 15.307eV) + 0.5559208E+00 ( 15.127eV) + 0.5491294E+00 ( 14.943eV) + 0.5404656E+00 ( 14.707eV) + 0.5400091E+00 ( 14.695eV) + 0.5255258E+00 ( 14.300eV) + 0.5148665E+00 ( 14.010eV) + 0.5045602E+00 ( 13.730eV) + 0.4960960E+00 ( 13.500eV) + 0.4740122E+00 ( 12.899eV) + 0.4625089E+00 ( 12.586eV) + 0.4612007E+00 ( 12.550eV) + 0.4292599E+00 ( 11.681eV) + 0.4238960E+00 ( 11.535eV) + 0.4182343E+00 ( 11.381eV) + 0.4015997E+00 ( 10.928eV) + 0.3868574E+00 ( 10.527eV) + 0.3588141E+00 ( 9.764eV) + 0.3529714E+00 ( 9.605eV) + 0.3400646E+00 ( 9.254eV) + 0.3274485E+00 ( 8.910eV) + 0.3197970E+00 ( 8.702eV) + 0.3192459E+00 ( 8.687eV) + 0.3140011E+00 ( 8.544eV) + 0.2970682E+00 ( 8.084eV) + 0.2713299E+00 ( 7.383eV) + 0.2347334E+00 ( 6.387eV) + 0.2114092E+00 ( 5.753eV) + 0.2021472E+00 ( 5.501eV) + 0.1846885E+00 ( 5.026eV) + 0.1820265E+00 ( 4.953eV) + 0.1637735E+00 ( 4.457eV) + 0.1498447E+00 ( 4.078eV) + -0.6276185E-01 ( -1.708eV) + -0.9313208E-01 ( -2.534eV) + -0.1136437E+00 ( -3.092eV) + -0.1268645E+00 ( -3.452eV) + -0.1376745E+00 ( -3.746eV) + -0.1425042E+00 ( -3.878eV) + -0.1765130E+00 ( -4.803eV) + -0.2293613E+00 ( -6.241eV) + -0.2512752E+00 ( -6.838eV) + -0.2868535E+00 ( -7.806eV) + -0.3166247E+00 ( -8.616eV) + -0.4003373E+00 ( -10.894eV) - Total PSPW energy : -0.2085267786E+03 + Total PSPW energy : -0.2085196689E+03 === Spin Contamination === @@ -67870,40 +63509,8103 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308731E+01 - main loop : 0.117845E+02 - epilogue : 0.356090E-01 - total : 0.149074E+02 - cputime/step: 0.149171E+00 ( 79 evalulations, 34 linesearches) + prologue : 0.304566E+01 + main loop : 0.109220E+02 + epilogue : 0.375528E-01 + total : 0.140052E+02 + cputime/step: 0.173365E+00 ( 63 evalulations, 28 linesearches) Time spent doing total step - FFTs : 0.956428E-01 0.121067E-02 - dot products : 0.223233E+01 0.282574E-01 - geodesic : 0.221632E+01 0.280547E-01 - ffm_dgemm : 0.409148E+00 0.517909E-02 - fmf_dgemm : 0.161617E+01 0.204578E-01 - m_diagonalize : 0.395498E-01 0.500631E-03 + FFTs : 0.797915E-01 0.126653E-02 + dot products : 0.238192E+01 0.378082E-01 + geodesic : 0.204110E+01 0.323984E-01 + ffm_dgemm : 0.346514E+00 0.550022E-02 + fmf_dgemm : 0.152033E+01 0.241323E-01 + m_diagonalize : 0.341322E-01 0.541782E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279387E+00 0.353654E-02 - local pseudopotentials : 0.612020E-03 0.774709E-05 - non-local pseudopotentials : 0.274026E+01 0.346868E-01 - hartree potentials : 0.108187E-01 0.136946E-03 - ion-ion interaction : 0.118259E+01 0.149695E-01 - structure factors : 0.904560E-01 0.114501E-02 - phase factors : 0.548363E-04 0.694130E-06 - masking and packing : 0.398973E+00 0.505029E-02 - queue fft : 0.367728E+01 0.465478E-01 - queue fft (serial) : 0.200900E+01 0.254304E-01 - queue fft (message passing): 0.137896E+01 0.174552E-01 + exchange correlation : 0.221815E+00 0.352087E-02 + local pseudopotentials : 0.550985E-03 0.874580E-05 + non-local pseudopotentials : 0.300680E+01 0.477269E-01 + hartree potentials : 0.106661E-01 0.169304E-03 + ion-ion interaction : 0.887011E+00 0.140795E-01 + structure factors : 0.778375E-01 0.123552E-02 + phase factors : 0.641346E-04 0.101801E-05 + masking and packing : 0.299201E+00 0.474922E-02 + queue fft : 0.306699E+01 0.486823E-01 + queue fft (serial) : 0.159301E+01 0.252860E-01 + queue fft (message passing): 0.120695E+01 0.191580E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:43:57 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:00:38 2011 <<< +warning: line search wanted E= -208.519831 found E= -208.518185 Backtracked to alpha= 0.01 + + -------- + Step 54 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99957838 5.47640977 3.02153585 + 2 Si 14.0000 4.38676968 6.29419258 6.60650360 + 3 Si 14.0000 1.97933466 10.00748614 3.34679299 + 4 Si 14.0000 3.40701341 1.76311620 6.28124646 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29815121 9.13835783 8.76597004 + 7 Mg 12.0000 4.08819686 2.63224451 0.86206941 + 8 O 8.0000 0.11257724 8.29759772 1.67417388 + 9 O 8.0000 5.27377083 3.47300462 7.95386557 + 10 O 8.0000 3.45802846 7.26961251 3.50135967 + 11 O 8.0000 1.92831960 4.50098983 6.12667978 + 12 O 8.0000 0.63406285 5.81290667 9.56290431 + 13 O 8.0000 4.75228521 5.95769567 0.06513514 + 14 O 8.0000 1.28431714 2.07589036 2.35056176 + 15 O 8.0000 4.10203092 9.69471198 7.27747769 + 16 O 8.0000 4.61576328 11.30313387 3.58850487 + 17 O 8.0000 0.77058478 0.46746847 6.03953458 + 18 O 8.0000 0.16513691 7.70469886 5.66643940 + 19 O 8.0000 5.22121116 4.06590348 3.96160005 + 20 H 1.0000 5.64778989 9.16331771 4.87661113 + 21 H 1.0000 -0.26144182 2.60728463 4.75142832 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.896 beta= 97.789 gamma= 89.092 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:38 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.896 beta= 97.789 gamma= 89.092 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64148664 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085196689E+03 -0.43219E-09 0.48896E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:00:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085196689E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2406986400E+02 ( 0.50146E+00/electron) + hartree energy : 0.4604417099E+02 ( 0.95925E+00/electron) + exc-corr energy : -0.5251085221E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019296710E+03 ( -0.96157E+01/ion) + + kinetic (planewave) : 0.1475022938E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443321004E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3293510099E+01 ( -0.68615E-01/electron) + V_Coul (planewave) : 0.9208834198E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6789516128E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368170190E+00 + + orbital energies: + 0.7060412E+00 ( 19.213eV) + 0.6120898E+00 ( 16.656eV) + 0.5783347E+00 ( 15.737eV) + 0.5625063E+00 ( 15.307eV) + 0.5559208E+00 ( 15.127eV) + 0.5491294E+00 ( 14.943eV) + 0.5404656E+00 ( 14.707eV) + 0.5400091E+00 ( 14.695eV) + 0.5255258E+00 ( 14.300eV) + 0.5148665E+00 ( 14.010eV) + 0.5045602E+00 ( 13.730eV) + 0.4960960E+00 ( 13.500eV) + 0.4740122E+00 ( 12.899eV) + 0.4625088E+00 ( 12.586eV) + 0.4612007E+00 ( 12.550eV) + 0.4292599E+00 ( 11.681eV) + 0.4238960E+00 ( 11.535eV) + 0.4182343E+00 ( 11.381eV) + 0.4015997E+00 ( 10.928eV) + 0.3868574E+00 ( 10.527eV) + 0.3588141E+00 ( 9.764eV) + 0.3529714E+00 ( 9.605eV) + 0.3400646E+00 ( 9.254eV) + 0.3274485E+00 ( 8.910eV) + 0.3197970E+00 ( 8.702eV) + 0.3192458E+00 ( 8.687eV) + 0.3140011E+00 ( 8.544eV) + 0.2970682E+00 ( 8.084eV) + 0.2713299E+00 ( 7.383eV) + 0.2347334E+00 ( 6.387eV) + 0.2114092E+00 ( 5.753eV) + 0.2021472E+00 ( 5.501eV) + 0.1846885E+00 ( 5.026eV) + 0.1820265E+00 ( 4.953eV) + 0.1637735E+00 ( 4.457eV) + 0.1498447E+00 ( 4.078eV) + -0.6276187E-01 ( -1.708eV) + -0.9313207E-01 ( -2.534eV) + -0.1136437E+00 ( -3.092eV) + -0.1268645E+00 ( -3.452eV) + -0.1376745E+00 ( -3.746eV) + -0.1425042E+00 ( -3.878eV) + -0.1765130E+00 ( -4.803eV) + -0.2293613E+00 ( -6.241eV) + -0.2512752E+00 ( -6.838eV) + -0.2868535E+00 ( -7.806eV) + -0.3166247E+00 ( -8.616eV) + -0.4003373E+00 ( -10.894eV) + + Total PSPW energy : -0.2085196689E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00383 0.00122 0.01081 ) + 2 Si ( 0.00383 -0.00122 -0.01081 ) + 3 Si ( 0.00262 -0.00220 -0.00156 ) + 4 Si ( -0.00262 0.00220 0.00156 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00566 -0.00115 -0.00080 ) + 7 Mg ( 0.00566 0.00115 0.00080 ) + 8 O ( -0.00280 0.00993 -0.01060 ) + 9 O ( 0.00280 -0.00993 0.01060 ) + 10 O ( 0.00595 -0.01510 -0.00058 ) + 11 O ( -0.00595 0.01510 0.00058 ) + 12 O ( -0.00296 -0.00527 -0.01124 ) + 13 O ( 0.00296 0.00527 0.01124 ) + 14 O ( -0.00660 0.01739 -0.01391 ) + 15 O ( 0.00660 -0.01739 0.01391 ) + 16 O ( 0.00244 -0.01004 0.00535 ) + 17 O ( -0.00244 0.01004 -0.00535 ) + 18 O ( -0.00419 -0.02096 -0.00572 ) + 19 O ( 0.00419 0.02096 0.00572 ) + 20 H ( -0.00306 0.00564 0.00207 ) + 21 H ( 0.00306 -0.00564 -0.00207 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.638182E-01 + |F|/nion = 0.303896E-02 + max|Fatom|= 0.232262E-01 ( 1.194eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00388 -0.00756 0.01265 ) + ( -0.01463 0.00573 -0.01785 ) + ( 0.01818 -0.01586 0.00027 ) + =================================================== + |S| = 0.37144E-01 + pressure = 0.708E-03 au + = 0.208E+00 Mbar + = 0.208E+02 GPa + = 0.206E+06 atm + + + dE/da = -0.00411 + dE/db = 0.00573 + dE/dc = -0.00274 + dE/dalpha = 0.17561 + dE/dbeta = -0.12249 + dE/dgamma = 0.10697 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223709E+00 + main loop : 0.558585E+01 + epilogue : 0.361409E-01 + total : 0.584570E+01 + cputime/step: 0.139646E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.344803E-01 0.862008E-02 + dot products : 0.364456E+00 0.911140E-01 + geodesic : 0.462761E-01 0.115690E-01 + ffm_dgemm : 0.141690E-01 0.354224E-02 + fmf_dgemm : 0.425491E-01 0.106373E-01 + m_diagonalize : 0.248098E-02 0.620246E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140898E-01 0.352246E-02 + local pseudopotentials : 0.431395E-02 0.107849E-02 + non-local pseudopotentials : 0.592746E+00 0.148187E+00 + hartree potentials : 0.656605E-03 0.164151E-03 + ion-ion interaction : 0.124258E+01 0.310646E+00 + structure factors : 0.312393E-01 0.780982E-02 + phase factors : 0.736713E-04 0.184178E-04 + masking and packing : 0.450797E-01 0.112699E-01 + queue fft : 0.184605E+00 0.461513E-01 + queue fft (serial) : 0.100436E+00 0.251091E-01 + queue fft (message passing): 0.683150E-01 0.170788E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:00:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 54 -208.51966888 -1.6D-04 0.22988 0.08302 0.00005 0.00018 3148.5 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973371862141 47.99999999999999 2.6628137858608625E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.111 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.351 0.799 9.618 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.009 0.573 -0.049 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.962 c= 9.745 + alpha= 85.296 beta= 97.887 gamma= 89.054 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246837 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085023895E+03 -0.10295E-03 0.18303E-01 + 20 -0.2085025718E+03 -0.14247E-05 0.35107E-05 + 30 -0.2085025749E+03 -0.36718E-07 0.72000E-07 + 40 -0.2085025750E+03 -0.15308E-08 0.12876E-08 + 50 -0.2085025750E+03 -0.94508E-09 0.16152E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085025750E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2418109334E+02 ( 0.50377E+00/electron) + hartree energy : 0.4598432213E+02 ( 0.95801E+00/electron) + exc-corr energy : -0.5250782560E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020818643E+03 ( -0.96229E+01/ion) + + kinetic (planewave) : 0.1474578272E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1440917446E+03 ( -0.30019E+01/electron) + V_nl (planewave) : -0.3263289794E+01 ( -0.67985E-01/electron) + V_Coul (planewave) : 0.9196864425E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6789034366E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8360134975E+00 + + orbital energies: + 0.7039595E+00 ( 19.156eV) + 0.6121510E+00 ( 16.658eV) + 0.5780566E+00 ( 15.730eV) + 0.5625343E+00 ( 15.307eV) + 0.5578463E+00 ( 15.180eV) + 0.5467691E+00 ( 14.878eV) + 0.5439917E+00 ( 14.803eV) + 0.5430159E+00 ( 14.776eV) + 0.5292692E+00 ( 14.402eV) + 0.5147670E+00 ( 14.008eV) + 0.5053160E+00 ( 13.750eV) + 0.4948495E+00 ( 13.466eV) + 0.4717395E+00 ( 12.837eV) + 0.4646015E+00 ( 12.643eV) + 0.4645842E+00 ( 12.642eV) + 0.4318048E+00 ( 11.750eV) + 0.4269840E+00 ( 11.619eV) + 0.4206515E+00 ( 11.447eV) + 0.4000136E+00 ( 10.885eV) + 0.3901602E+00 ( 10.617eV) + 0.3616628E+00 ( 9.841eV) + 0.3538742E+00 ( 9.629eV) + 0.3408972E+00 ( 9.276eV) + 0.3273048E+00 ( 8.906eV) + 0.3211056E+00 ( 8.738eV) + 0.3195618E+00 ( 8.696eV) + 0.3157408E+00 ( 8.592eV) + 0.2973305E+00 ( 8.091eV) + 0.2733394E+00 ( 7.438eV) + 0.2343937E+00 ( 6.378eV) + 0.2124414E+00 ( 5.781eV) + 0.2039794E+00 ( 5.551eV) + 0.1841465E+00 ( 5.011eV) + 0.1828529E+00 ( 4.976eV) + 0.1676624E+00 ( 4.562eV) + 0.1532926E+00 ( 4.171eV) + -0.5745893E-01 ( -1.564eV) + -0.9329058E-01 ( -2.539eV) + -0.1128706E+00 ( -3.071eV) + -0.1294177E+00 ( -3.522eV) + -0.1367304E+00 ( -3.721eV) + -0.1433969E+00 ( -3.902eV) + -0.1739806E+00 ( -4.734eV) + -0.2270441E+00 ( -6.178eV) + -0.2534135E+00 ( -6.896eV) + -0.2820639E+00 ( -7.675eV) + -0.3137988E+00 ( -8.539eV) + -0.3986385E+00 ( -10.848eV) + + Total PSPW energy : -0.2085025750E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305948E+01 + main loop : 0.152939E+02 + epilogue : 0.370009E-01 + total : 0.183904E+02 + cputime/step: 0.162701E+00 ( 94 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.116665E+00 0.124112E-02 + dot products : 0.320372E+01 0.340821E-01 + geodesic : 0.272629E+01 0.290031E-01 + ffm_dgemm : 0.503594E+00 0.535739E-02 + fmf_dgemm : 0.205475E+01 0.218591E-01 + m_diagonalize : 0.498962E-01 0.530811E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331156E+00 0.352294E-02 + local pseudopotentials : 0.555038E-03 0.590466E-05 + non-local pseudopotentials : 0.400609E+01 0.426180E-01 + hartree potentials : 0.145457E-01 0.154741E-03 + ion-ion interaction : 0.147816E+01 0.157251E-01 + structure factors : 0.119298E+00 0.126913E-02 + phase factors : 0.648499E-04 0.689892E-06 + masking and packing : 0.423904E+00 0.450961E-02 + queue fft : 0.440291E+01 0.468394E-01 + queue fft (serial) : 0.235487E+01 0.250518E-01 + queue fft (message passing): 0.166408E+01 0.177029E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:02 2011 <<< + Line search: + step= 0.90 grad=-7.7D-03 hess= 3.0D-02 energy= -208.502575 mode=bracket + new step= 0.13 predicted energy= -208.520174 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983608508725 48.00000000000000 1.6391491274703185E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.107 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.335 0.712 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.809 beta= 97.803 gamma= 89.087 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64162515 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085132986E+03 -0.75888E-04 0.13393E-01 + 20 -0.2085134339E+03 -0.10858E-05 0.26889E-05 + 30 -0.2085134363E+03 -0.28976E-07 0.62626E-07 + 40 -0.2085134364E+03 -0.12524E-08 0.11349E-08 + 50 -0.2085134364E+03 -0.99156E-09 0.39610E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085134364E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2408629663E+02 ( 0.50180E+00/electron) + hartree energy : 0.4603011195E+02 ( 0.95896E+00/electron) + exc-corr energy : -0.5250936052E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019533340E+03 ( -0.96168E+01/ion) + + kinetic (planewave) : 0.1474821125E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442825640E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3280402340E+01 ( -0.68342E-01/electron) + V_Coul (planewave) : 0.9206022390E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6789307347E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8366832681E+00 + + orbital energies: + 0.7057684E+00 ( 19.205eV) + 0.6120050E+00 ( 16.654eV) + 0.5782324E+00 ( 15.735eV) + 0.5625316E+00 ( 15.307eV) + 0.5559619E+00 ( 15.129eV) + 0.5488014E+00 ( 14.934eV) + 0.5407625E+00 ( 14.715eV) + 0.5406900E+00 ( 14.713eV) + 0.5262631E+00 ( 14.320eV) + 0.5149122E+00 ( 14.012eV) + 0.5047171E+00 ( 13.734eV) + 0.4959819E+00 ( 13.496eV) + 0.4735087E+00 ( 12.885eV) + 0.4628941E+00 ( 12.596eV) + 0.4618063E+00 ( 12.566eV) + 0.4297709E+00 ( 11.695eV) + 0.4242422E+00 ( 11.544eV) + 0.4185687E+00 ( 11.390eV) + 0.4014287E+00 ( 10.924eV) + 0.3875556E+00 ( 10.546eV) + 0.3593171E+00 ( 9.778eV) + 0.3531123E+00 ( 9.609eV) + 0.3402718E+00 ( 9.259eV) + 0.3274285E+00 ( 8.910eV) + 0.3199661E+00 ( 8.707eV) + 0.3192930E+00 ( 8.688eV) + 0.3143558E+00 ( 8.554eV) + 0.2970986E+00 ( 8.085eV) + 0.2716506E+00 ( 7.392eV) + 0.2345990E+00 ( 6.384eV) + 0.2115416E+00 ( 5.756eV) + 0.2023913E+00 ( 5.507eV) + 0.1846073E+00 ( 5.023eV) + 0.1821100E+00 ( 4.956eV) + 0.1643933E+00 ( 4.473eV) + 0.1503001E+00 ( 4.090eV) + -0.6205905E-01 ( -1.689eV) + -0.9313525E-01 ( -2.534eV) + -0.1136006E+00 ( -3.091eV) + -0.1272960E+00 ( -3.464eV) + -0.1376064E+00 ( -3.744eV) + -0.1425844E+00 ( -3.880eV) + -0.1761923E+00 ( -4.794eV) + -0.2290548E+00 ( -6.233eV) + -0.2516324E+00 ( -6.847eV) + -0.2861792E+00 ( -7.787eV) + -0.3162361E+00 ( -8.605eV) + -0.4001144E+00 ( -10.888eV) + + Total PSPW energy : -0.2085134364E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305733E+01 + main loop : 0.154214E+02 + epilogue : 0.377820E-01 + total : 0.185165E+02 + cputime/step: 0.160639E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119322E+00 0.124294E-02 + dot products : 0.321532E+01 0.334929E-01 + geodesic : 0.266453E+01 0.277555E-01 + ffm_dgemm : 0.491426E+00 0.511902E-02 + fmf_dgemm : 0.202478E+01 0.210914E-01 + m_diagonalize : 0.482819E-01 0.502937E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338137E+00 0.352226E-02 + local pseudopotentials : 0.578165E-03 0.602255E-05 + non-local pseudopotentials : 0.410197E+01 0.427288E-01 + hartree potentials : 0.149958E-01 0.156206E-03 + ion-ion interaction : 0.147843E+01 0.154003E-01 + structure factors : 0.120395E+00 0.125411E-02 + phase factors : 0.748634E-04 0.779827E-06 + masking and packing : 0.431193E+00 0.449160E-02 + queue fft : 0.449564E+01 0.468296E-01 + queue fft (serial) : 0.240187E+01 0.250194E-01 + queue fft (message passing): 0.170191E+01 0.177283E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.333 0.701 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.875 beta= 97.793 gamma= 89.091 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64152115 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085179788E+03 -0.14281E-05 0.22422E-03 + 20 -0.2085179813E+03 -0.21459E-07 0.53029E-07 + 30 -0.2085179814E+03 -0.99803E-09 0.14267E-08 + 40 -0.2085179814E+03 -0.57935E-09 0.44482E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085179814E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2407408348E+02 ( 0.50154E+00/electron) + hartree energy : 0.4604057529E+02 ( 0.95918E+00/electron) + exc-corr energy : -0.5251044928E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019356380E+03 ( -0.96160E+01/ion) + + kinetic (planewave) : 0.1474960306E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443196342E+03 ( -0.30067E+01/electron) + V_nl (planewave) : -0.3288865779E+01 ( -0.68518E-01/electron) + V_Coul (planewave) : 0.9208115057E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6789459769E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367814823E+00 + + orbital energies: + 0.7059621E+00 ( 19.210eV) + 0.6120765E+00 ( 16.656eV) + 0.5783192E+00 ( 15.737eV) + 0.5624529E+00 ( 15.305eV) + 0.5559045E+00 ( 15.127eV) + 0.5490908E+00 ( 14.942eV) + 0.5405964E+00 ( 14.710eV) + 0.5403549E+00 ( 14.704eV) + 0.5256577E+00 ( 14.304eV) + 0.5148594E+00 ( 14.010eV) + 0.5045872E+00 ( 13.731eV) + 0.4960618E+00 ( 13.499eV) + 0.4739129E+00 ( 12.896eV) + 0.4626124E+00 ( 12.588eV) + 0.4613137E+00 ( 12.553eV) + 0.4293593E+00 ( 11.684eV) + 0.4239597E+00 ( 11.537eV) + 0.4183472E+00 ( 11.384eV) + 0.4015902E+00 ( 10.928eV) + 0.3870031E+00 ( 10.531eV) + 0.3589111E+00 ( 9.767eV) + 0.3530706E+00 ( 9.608eV) + 0.3400911E+00 ( 9.254eV) + 0.3274373E+00 ( 8.910eV) + 0.3198316E+00 ( 8.703eV) + 0.3192611E+00 ( 8.688eV) + 0.3140724E+00 ( 8.546eV) + 0.2970888E+00 ( 8.084eV) + 0.2713795E+00 ( 7.385eV) + 0.2347015E+00 ( 6.387eV) + 0.2114672E+00 ( 5.754eV) + 0.2022294E+00 ( 5.503eV) + 0.1846661E+00 ( 5.025eV) + 0.1820529E+00 ( 4.954eV) + 0.1639138E+00 ( 4.460eV) + 0.1499630E+00 ( 4.081eV) + -0.6259603E-01 ( -1.703eV) + -0.9317040E-01 ( -2.535eV) + -0.1136314E+00 ( -3.092eV) + -0.1269710E+00 ( -3.455eV) + -0.1376537E+00 ( -3.746eV) + -0.1425331E+00 ( -3.879eV) + -0.1764305E+00 ( -4.801eV) + -0.2292893E+00 ( -6.239eV) + -0.2513599E+00 ( -6.840eV) + -0.2866849E+00 ( -7.801eV) + -0.3165195E+00 ( -8.613eV) + -0.4002782E+00 ( -10.892eV) + + Total PSPW energy : -0.2085179814E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304646E+01 + main loop : 0.121015E+02 + epilogue : 0.372169E-01 + total : 0.151851E+02 + cputime/step: 0.168076E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.905132E-01 0.125713E-02 + dot products : 0.252481E+01 0.350668E-01 + geodesic : 0.219149E+01 0.304374E-01 + ffm_dgemm : 0.374023E+00 0.519476E-02 + fmf_dgemm : 0.160356E+01 0.222716E-01 + m_diagonalize : 0.376520E-01 0.522945E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253319E+00 0.351832E-02 + local pseudopotentials : 0.584126E-03 0.811285E-05 + non-local pseudopotentials : 0.319049E+01 0.443124E-01 + hartree potentials : 0.114408E-01 0.158899E-03 + ion-ion interaction : 0.118282E+01 0.164280E-01 + structure factors : 0.943112E-01 0.130988E-02 + phase factors : 0.660419E-04 0.917249E-06 + masking and packing : 0.336112E+00 0.466822E-02 + queue fft : 0.344697E+01 0.478746E-01 + queue fft (serial) : 0.181877E+01 0.252607E-01 + queue fft (message passing): 0.133175E+01 0.184965E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.694 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.918 beta= 97.786 gamma= 89.093 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64145221 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215472E+03 -0.74388E-06 0.99567E-04 + 20 -0.2085215485E+03 -0.12154E-07 0.46507E-07 + 30 -0.2085215486E+03 -0.84171E-09 0.55830E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085215486E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406581443E+02 ( 0.50137E+00/electron) + hartree energy : 0.4604819915E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5251136165E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019236698E+03 ( -0.96154E+01/ion) + + kinetic (planewave) : 0.1475090414E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443458847E+03 ( -0.30072E+01/electron) + V_nl (planewave) : -0.3297872852E+01 ( -0.68706E-01/electron) + V_Coul (planewave) : 0.9209639829E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6789586764E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368519366E+00 + + orbital energies: + 0.7061029E+00 ( 19.214eV) + 0.6121288E+00 ( 16.657eV) + 0.5783367E+00 ( 15.737eV) + 0.5625098E+00 ( 15.307eV) + 0.5559330E+00 ( 15.128eV) + 0.5491524E+00 ( 14.943eV) + 0.5403346E+00 ( 14.703eV) + 0.5399726E+00 ( 14.694eV) + 0.5254451E+00 ( 14.298eV) + 0.5148749E+00 ( 14.011eV) + 0.5045274E+00 ( 13.729eV) + 0.4961696E+00 ( 13.502eV) + 0.4740239E+00 ( 12.899eV) + 0.4623955E+00 ( 12.583eV) + 0.4610466E+00 ( 12.546eV) + 0.4291523E+00 ( 11.678eV) + 0.4237275E+00 ( 11.530eV) + 0.4181204E+00 ( 11.378eV) + 0.4016573E+00 ( 10.930eV) + 0.3867439E+00 ( 10.524eV) + 0.3587276E+00 ( 9.762eV) + 0.3529083E+00 ( 9.603eV) + 0.3400632E+00 ( 9.254eV) + 0.3274418E+00 ( 8.910eV) + 0.3197568E+00 ( 8.701eV) + 0.3191479E+00 ( 8.685eV) + 0.3139966E+00 ( 8.544eV) + 0.2970637E+00 ( 8.084eV) + 0.2712680E+00 ( 7.382eV) + 0.2347180E+00 ( 6.387eV) + 0.2113632E+00 ( 5.752eV) + 0.2020347E+00 ( 5.498eV) + 0.1847076E+00 ( 5.026eV) + 0.1819980E+00 ( 4.952eV) + 0.1635858E+00 ( 4.451eV) + 0.1497268E+00 ( 4.074eV) + -0.6292512E-01 ( -1.712eV) + -0.9312405E-01 ( -2.534eV) + -0.1136456E+00 ( -3.092eV) + -0.1267296E+00 ( -3.449eV) + -0.1376967E+00 ( -3.747eV) + -0.1424867E+00 ( -3.877eV) + -0.1765929E+00 ( -4.805eV) + -0.2294360E+00 ( -6.243eV) + -0.2511743E+00 ( -6.835eV) + -0.2870348E+00 ( -7.811eV) + -0.3167138E+00 ( -8.618eV) + -0.4003963E+00 ( -10.895eV) + + Total PSPW energy : -0.2085215486E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304636E+01 + main loop : 0.104341E+02 + epilogue : 0.374081E-01 + total : 0.135178E+02 + cputime/step: 0.165620E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.797300E-01 0.126556E-02 + dot products : 0.217379E+01 0.345046E-01 + geodesic : 0.180239E+01 0.286094E-01 + ffm_dgemm : 0.339918E+00 0.539553E-02 + fmf_dgemm : 0.145836E+01 0.231486E-01 + m_diagonalize : 0.337029E-01 0.534966E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221936E+00 0.352279E-02 + local pseudopotentials : 0.572205E-03 0.908261E-05 + non-local pseudopotentials : 0.286336E+01 0.454501E-01 + hartree potentials : 0.102801E-01 0.163177E-03 + ion-ion interaction : 0.886890E+00 0.140776E-01 + structure factors : 0.769551E-01 0.122151E-02 + phase factors : 0.681877E-04 0.108234E-05 + masking and packing : 0.298355E+00 0.473579E-02 + queue fft : 0.303021E+01 0.480985E-01 + queue fft (serial) : 0.158509E+01 0.251601E-01 + queue fft (message passing): 0.118199E+01 0.187618E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.962 beta= 97.779 gamma= 89.096 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64138358 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085248410E+03 -0.72250E-06 0.10118E-03 + 20 -0.2085248423E+03 -0.12017E-07 0.26603E-07 + 30 -0.2085248423E+03 -0.99556E-09 0.62687E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085248423E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2405794650E+02 ( 0.50121E+00/electron) + hartree energy : 0.4605606412E+02 ( 0.95950E+00/electron) + exc-corr energy : -0.5251222361E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019115652E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1475215787E+03 ( 0.30734E+01/electron) + V_local (planewave) : -0.1443722731E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3306423252E+01 ( -0.68884E-01/electron) + V_Coul (planewave) : 0.9211212824E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789706412E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369191361E+00 + + orbital energies: + 0.7062503E+00 ( 19.218eV) + 0.6120262E+00 ( 16.654eV) + 0.5783419E+00 ( 15.738eV) + 0.5625919E+00 ( 15.309eV) + 0.5559941E+00 ( 15.129eV) + 0.5492259E+00 ( 14.945eV) + 0.5400482E+00 ( 14.696eV) + 0.5398394E+00 ( 14.690eV) + 0.5252077E+00 ( 14.292eV) + 0.5148152E+00 ( 14.009eV) + 0.5045005E+00 ( 13.728eV) + 0.4962082E+00 ( 13.503eV) + 0.4742855E+00 ( 12.906eV) + 0.4621493E+00 ( 12.576eV) + 0.4608872E+00 ( 12.541eV) + 0.4290010E+00 ( 11.674eV) + 0.4235527E+00 ( 11.526eV) + 0.4179227E+00 ( 11.372eV) + 0.4017939E+00 ( 10.933eV) + 0.3864797E+00 ( 10.517eV) + 0.3583195E+00 ( 9.750eV) + 0.3528770E+00 ( 9.602eV) + 0.3399878E+00 ( 9.252eV) + 0.3274464E+00 ( 8.910eV) + 0.3197088E+00 ( 8.700eV) + 0.3191384E+00 ( 8.684eV) + 0.3138769E+00 ( 8.541eV) + 0.2970791E+00 ( 8.084eV) + 0.2711524E+00 ( 7.378eV) + 0.2346926E+00 ( 6.386eV) + 0.2112680E+00 ( 5.749eV) + 0.2018624E+00 ( 5.493eV) + 0.1846690E+00 ( 5.025eV) + 0.1818718E+00 ( 4.949eV) + 0.1632166E+00 ( 4.441eV) + 0.1494900E+00 ( 4.068eV) + -0.6325701E-01 ( -1.721eV) + -0.9305979E-01 ( -2.532eV) + -0.1136733E+00 ( -3.093eV) + -0.1265421E+00 ( -3.443eV) + -0.1377258E+00 ( -3.748eV) + -0.1424350E+00 ( -3.876eV) + -0.1767392E+00 ( -4.809eV) + -0.2295716E+00 ( -6.247eV) + -0.2510156E+00 ( -6.831eV) + -0.2873612E+00 ( -7.820eV) + -0.3169183E+00 ( -8.624eV) + -0.4005058E+00 ( -10.898eV) + + Total PSPW energy : -0.2085248423E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304812E+01 + main loop : 0.997105E+01 + epilogue : 0.365300E-01 + total : 0.130557E+02 + cputime/step: 0.160823E+00 ( 62 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.776331E-01 0.125215E-02 + dot products : 0.197775E+01 0.318991E-01 + geodesic : 0.189224E+01 0.305200E-01 + ffm_dgemm : 0.333421E+00 0.537776E-02 + fmf_dgemm : 0.141944E+01 0.228941E-01 + m_diagonalize : 0.336356E-01 0.542510E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218262E+00 0.352036E-02 + local pseudopotentials : 0.591040E-03 0.953290E-05 + non-local pseudopotentials : 0.254500E+01 0.410483E-01 + hartree potentials : 0.100245E-01 0.161686E-03 + ion-ion interaction : 0.887511E+00 0.143147E-01 + structure factors : 0.731251E-01 0.117944E-02 + phase factors : 0.648499E-04 0.104597E-05 + masking and packing : 0.277123E+00 0.446973E-02 + queue fft : 0.288726E+01 0.465687E-01 + queue fft (serial) : 0.155014E+01 0.250022E-01 + queue fft (message passing): 0.108834E+01 0.175538E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995586230663 48.00000000000001 4.4137693372192643E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.105 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.326 0.664 9.631 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.041 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.968 c= 9.745 + alpha= 86.092 beta= 97.757 gamma= 89.105 + omega= 709.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64117957 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085237086E+03 -0.55385E-05 0.89043E-03 + 20 -0.2085237184E+03 -0.74935E-07 0.22197E-06 + 30 -0.2085237186E+03 -0.20648E-08 0.68618E-08 + 40 -0.2085237186E+03 -0.89270E-09 0.32904E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085237186E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2403585930E+02 ( 0.50075E+00/electron) + hartree energy : 0.4607027432E+02 ( 0.95980E+00/electron) + exc-corr energy : -0.5251260594E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2018744337E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1475262861E+03 ( 0.30735E+01/electron) + V_local (planewave) : -0.1444228514E+03 ( -0.30088E+01/electron) + V_nl (planewave) : -0.3310387986E+01 ( -0.68966E-01/electron) + V_Coul (planewave) : 0.9214054863E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6789773605E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8370740568E+00 + + orbital energies: + 0.7066820E+00 ( 19.230eV) + 0.6119835E+00 ( 16.653eV) + 0.5784687E+00 ( 15.741eV) + 0.5627263E+00 ( 15.313eV) + 0.5559367E+00 ( 15.128eV) + 0.5499690E+00 ( 14.966eV) + 0.5395236E+00 ( 14.681eV) + 0.5389497E+00 ( 14.666eV) + 0.5242263E+00 ( 14.265eV) + 0.5149150E+00 ( 14.012eV) + 0.5042581E+00 ( 13.722eV) + 0.4963896E+00 ( 13.508eV) + 0.4752737E+00 ( 12.933eV) + 0.4615921E+00 ( 12.561eV) + 0.4600907E+00 ( 12.520eV) + 0.4283392E+00 ( 11.656eV) + 0.4228817E+00 ( 11.507eV) + 0.4174873E+00 ( 11.360eV) + 0.4021672E+00 ( 10.944eV) + 0.3857456E+00 ( 10.497eV) + 0.3575747E+00 ( 9.730eV) + 0.3527573E+00 ( 9.599eV) + 0.3398064E+00 ( 9.247eV) + 0.3276417E+00 ( 8.916eV) + 0.3194342E+00 ( 8.692eV) + 0.3191112E+00 ( 8.684eV) + 0.3135609E+00 ( 8.532eV) + 0.2971520E+00 ( 8.086eV) + 0.2707102E+00 ( 7.366eV) + 0.2348375E+00 ( 6.390eV) + 0.2110105E+00 ( 5.742eV) + 0.2014948E+00 ( 5.483eV) + 0.1847083E+00 ( 5.026eV) + 0.1817627E+00 ( 4.946eV) + 0.1623540E+00 ( 4.418eV) + 0.1488406E+00 ( 4.050eV) + -0.6433470E-01 ( -1.751eV) + -0.9311190E-01 ( -2.534eV) + -0.1138228E+00 ( -3.097eV) + -0.1260562E+00 ( -3.430eV) + -0.1378898E+00 ( -3.752eV) + -0.1424457E+00 ( -3.876eV) + -0.1772790E+00 ( -4.824eV) + -0.2300712E+00 ( -6.261eV) + -0.2505975E+00 ( -6.819eV) + -0.2884176E+00 ( -7.848eV) + -0.3175258E+00 ( -8.640eV) + -0.4008814E+00 ( -10.909eV) + + Total PSPW energy : -0.2085237186E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305784E+01 + main loop : 0.114296E+02 + epilogue : 0.369868E-01 + total : 0.145244E+02 + cputime/step: 0.158744E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.901034E-01 0.125144E-02 + dot products : 0.214392E+01 0.297767E-01 + geodesic : 0.204872E+01 0.284544E-01 + ffm_dgemm : 0.377876E+00 0.524828E-02 + fmf_dgemm : 0.165286E+01 0.229564E-01 + m_diagonalize : 0.381298E-01 0.529581E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253396E+00 0.351939E-02 + local pseudopotentials : 0.564098E-03 0.783470E-05 + non-local pseudopotentials : 0.291635E+01 0.405048E-01 + hartree potentials : 0.109906E-01 0.152647E-03 + ion-ion interaction : 0.118252E+01 0.164238E-01 + structure factors : 0.899065E-01 0.124870E-02 + phase factors : 0.648499E-04 0.900692E-06 + masking and packing : 0.317359E+00 0.440776E-02 + queue fft : 0.331220E+01 0.460027E-01 + queue fft (serial) : 0.181102E+01 0.251530E-01 + queue fft (message passing): 0.122049E+01 0.169513E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:17 2011 <<< +warning: line search wanted E= -208.520174 found E= -208.513436 Flipped sign to alpha=-0.10 + + -------- + Step 55 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.00034346 5.47287995 3.02029814 + 2 Si 14.0000 4.38765395 6.28669642 6.60881326 + 3 Si 14.0000 1.97916255 10.00410424 3.34779328 + 4 Si 14.0000 3.40883486 1.75547213 6.28131812 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.30106090 9.12857302 8.76717555 + 7 Mg 12.0000 4.08693651 2.63100335 0.86193585 + 8 O 8.0000 0.11302911 8.29549114 1.67532955 + 9 O 8.0000 5.27496830 3.46408523 7.95378185 + 10 O 8.0000 3.45648914 7.26866045 3.50318340 + 11 O 8.0000 1.93150827 4.49091592 6.12592800 + 12 O 8.0000 0.63543352 5.80240870 9.56490532 + 13 O 8.0000 4.75256389 5.95716767 0.06420609 + 14 O 8.0000 1.28581647 2.07131172 2.35251091 + 15 O 8.0000 4.10218094 9.68826465 7.27660049 + 16 O 8.0000 4.61635297 11.30031765 3.58797185 + 17 O 8.0000 0.77164444 0.45925872 6.04113955 + 18 O 8.0000 0.16737885 7.69916002 5.66830563 + 19 O 8.0000 5.22061856 4.06041635 3.96080577 + 20 H 1.0000 5.65268123 9.15207113 4.87861071 + 21 H 1.0000 -0.26468382 2.60750524 4.75050069 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.686 9.629 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.962 beta= 97.779 gamma= 89.096 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990650517274 48.00000000000001 9.3494827261508817E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.962 beta= 97.779 gamma= 89.096 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64138358 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085248325E+03 -0.54871E-05 0.88918E-03 + 20 -0.2085248422E+03 -0.73460E-07 0.21950E-06 + 30 -0.2085248423E+03 -0.19054E-08 0.67665E-08 + 40 -0.2085248423E+03 -0.89284E-09 0.32569E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085248423E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2405796068E+02 ( 0.50121E+00/electron) + hartree energy : 0.4605607825E+02 ( 0.95950E+00/electron) + exc-corr energy : -0.5251222392E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019115652E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1475215638E+03 ( 0.30734E+01/electron) + V_local (planewave) : -0.1443723069E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3306388385E+01 ( -0.68883E-01/electron) + V_Coul (planewave) : 0.9211215651E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789706439E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369190236E+00 + + orbital energies: + 0.7062492E+00 ( 19.218eV) + 0.6120260E+00 ( 16.654eV) + 0.5783419E+00 ( 15.738eV) + 0.5625915E+00 ( 15.309eV) + 0.5559940E+00 ( 15.129eV) + 0.5492258E+00 ( 14.945eV) + 0.5400487E+00 ( 14.696eV) + 0.5398396E+00 ( 14.690eV) + 0.5252084E+00 ( 14.292eV) + 0.5148147E+00 ( 14.009eV) + 0.5045011E+00 ( 13.728eV) + 0.4962080E+00 ( 13.503eV) + 0.4742854E+00 ( 12.906eV) + 0.4621493E+00 ( 12.576eV) + 0.4608873E+00 ( 12.541eV) + 0.4290009E+00 ( 11.674eV) + 0.4235525E+00 ( 11.526eV) + 0.4179230E+00 ( 11.372eV) + 0.4017941E+00 ( 10.933eV) + 0.3864802E+00 ( 10.517eV) + 0.3583196E+00 ( 9.750eV) + 0.3528770E+00 ( 9.602eV) + 0.3399879E+00 ( 9.252eV) + 0.3274464E+00 ( 8.910eV) + 0.3197091E+00 ( 8.700eV) + 0.3191382E+00 ( 8.684eV) + 0.3138772E+00 ( 8.541eV) + 0.2970796E+00 ( 8.084eV) + 0.2711521E+00 ( 7.378eV) + 0.2346925E+00 ( 6.386eV) + 0.2112682E+00 ( 5.749eV) + 0.2018626E+00 ( 5.493eV) + 0.1846689E+00 ( 5.025eV) + 0.1818719E+00 ( 4.949eV) + 0.1632172E+00 ( 4.441eV) + 0.1494914E+00 ( 4.068eV) + -0.6325543E-01 ( -1.721eV) + -0.9305979E-01 ( -2.532eV) + -0.1136733E+00 ( -3.093eV) + -0.1265420E+00 ( -3.443eV) + -0.1377259E+00 ( -3.748eV) + -0.1424347E+00 ( -3.876eV) + -0.1767395E+00 ( -4.809eV) + -0.2295718E+00 ( -6.247eV) + -0.2510154E+00 ( -6.831eV) + -0.2873614E+00 ( -7.820eV) + -0.3169167E+00 ( -8.624eV) + -0.4005053E+00 ( -10.898eV) + + Total PSPW energy : -0.2085248423E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00357 0.00154 0.01157 ) + 2 Si ( 0.00357 -0.00154 -0.01157 ) + 3 Si ( 0.00261 -0.00149 -0.00169 ) + 4 Si ( -0.00261 0.00149 0.00169 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00586 -0.00105 -0.00051 ) + 7 Mg ( 0.00586 0.00105 0.00051 ) + 8 O ( -0.00136 0.01374 -0.01257 ) + 9 O ( 0.00136 -0.01374 0.01257 ) + 10 O ( 0.00607 -0.01316 -0.00056 ) + 11 O ( -0.00607 0.01316 0.00056 ) + 12 O ( -0.00293 -0.00596 -0.01231 ) + 13 O ( 0.00293 0.00596 0.01231 ) + 14 O ( -0.00678 0.01555 -0.01350 ) + 15 O ( 0.00678 -0.01555 0.01350 ) + 16 O ( 0.00230 -0.01204 0.00521 ) + 17 O ( -0.00230 0.01204 -0.00521 ) + 18 O ( -0.00683 -0.02490 -0.00456 ) + 19 O ( 0.00683 0.02490 0.00456 ) + 20 H ( -0.00388 0.00551 0.00231 ) + 21 H ( 0.00388 -0.00551 -0.00231 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.683587E-01 + |F|/nion = 0.325518E-02 + max|Fatom|= 0.262201E-01 ( 1.348eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00454 -0.00740 0.01278 ) + ( -0.01446 0.00347 -0.01829 ) + ( 0.01830 -0.01622 -0.00015 ) + =================================================== + |S| = 0.37315E-01 + pressure = -.405E-03 au + = -.119E+00 Mbar + = -.119E+02 GPa + = -.118E+06 atm + + + dE/da = -0.00477 + dE/db = 0.00347 + dE/dc = -0.00318 + dE/dalpha = 0.17962 + dE/dbeta = -0.12326 + dE/dgamma = 0.10569 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305392E+01 + main loop : 0.159183E+02 + epilogue : 0.371361E-01 + total : 0.190094E+02 + cputime/step: 0.218059E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.117365E+00 0.160773E-02 + dot products : 0.234095E+01 0.320678E-01 + geodesic : 0.198374E+01 0.271745E-01 + ffm_dgemm : 0.373730E+00 0.511959E-02 + fmf_dgemm : 0.159585E+01 0.218610E-01 + m_diagonalize : 0.376873E-01 0.516264E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257286E+00 0.352446E-02 + local pseudopotentials : 0.450778E-02 0.617504E-04 + non-local pseudopotentials : 0.319637E+01 0.437859E-01 + hartree potentials : 0.113924E-01 0.156060E-03 + ion-ion interaction : 0.213269E+01 0.292150E-01 + structure factors : 0.105710E+00 0.144809E-02 + phase factors : 0.641346E-04 0.878556E-06 + masking and packing : 0.334788E+00 0.458613E-02 + queue fft : 0.333790E+01 0.457246E-01 + queue fft (serial) : 0.182724E+01 0.250307E-01 + queue fft (message passing): 0.122898E+01 0.168353E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 55 -208.52484234 -5.2D-03 0.27309 0.08852 0.00025 0.00114 3260.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99944418533115 48.00000000000000 5.5581466885001873E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.112 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.355 0.852 9.612 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.010 0.573 -0.052 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.723 b= 10.962 c= 9.745 + alpha= 84.984 beta= 97.909 gamma= 89.047 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64274283 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084972757E+03 -0.88763E-03 0.17800E+00 + 20 -0.2084988526E+03 -0.11627E-04 0.32712E-04 + 30 -0.2084988766E+03 -0.24839E-06 0.54414E-06 + 40 -0.2084988772E+03 -0.85471E-08 0.81610E-08 + 50 -0.2084988772E+03 -0.85190E-09 0.50785E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084988772E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2434216635E+02 ( 0.50713E+00/electron) + hartree energy : 0.4606688263E+02 ( 0.95973E+00/electron) + exc-corr energy : -0.5249238167E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2021513893E+03 ( -0.96263E+01/ion) + + kinetic (planewave) : 0.1473880886E+03 ( 0.30706E+01/electron) + V_local (planewave) : -0.1440765757E+03 ( -0.30016E+01/electron) + V_nl (planewave) : -0.3233501739E+01 ( -0.67365E-01/electron) + V_Coul (planewave) : 0.9213376526E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6786961008E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8348430556E+00 + + orbital energies: + 0.6992293E+00 ( 19.027eV) + 0.6133413E+00 ( 16.690eV) + 0.5798479E+00 ( 15.779eV) + 0.5640201E+00 ( 15.348eV) + 0.5603178E+00 ( 15.247eV) + 0.5497111E+00 ( 14.959eV) + 0.5474370E+00 ( 14.897eV) + 0.5413500E+00 ( 14.731eV) + 0.5355355E+00 ( 14.573eV) + 0.5123342E+00 ( 13.941eV) + 0.5059434E+00 ( 13.768eV) + 0.4921185E+00 ( 13.391eV) + 0.4815886E+00 ( 13.105eV) + 0.4696668E+00 ( 12.780eV) + 0.4577346E+00 ( 12.456eV) + 0.4324065E+00 ( 11.766eV) + 0.4318550E+00 ( 11.751eV) + 0.4225881E+00 ( 11.499eV) + 0.3988181E+00 ( 10.852eV) + 0.3930425E+00 ( 10.695eV) + 0.3646696E+00 ( 9.923eV) + 0.3564109E+00 ( 9.699eV) + 0.3422902E+00 ( 9.314eV) + 0.3261662E+00 ( 8.876eV) + 0.3231243E+00 ( 8.793eV) + 0.3191847E+00 ( 8.686eV) + 0.3180757E+00 ( 8.655eV) + 0.2982098E+00 ( 8.115eV) + 0.2765887E+00 ( 7.526eV) + 0.2343571E+00 ( 6.377eV) + 0.2136389E+00 ( 5.813eV) + 0.2085211E+00 ( 5.674eV) + 0.1832230E+00 ( 4.986eV) + 0.1812494E+00 ( 4.932eV) + 0.1744353E+00 ( 4.747eV) + 0.1591259E+00 ( 4.330eV) + -0.4660834E-01 ( -1.268eV) + -0.9360594E-01 ( -2.547eV) + -0.1109834E+00 ( -3.020eV) + -0.1325791E+00 ( -3.608eV) + -0.1339519E+00 ( -3.645eV) + -0.1485863E+00 ( -4.043eV) + -0.1696426E+00 ( -4.616eV) + -0.2232099E+00 ( -6.074eV) + -0.2562495E+00 ( -6.973eV) + -0.2743260E+00 ( -7.465eV) + -0.3112539E+00 ( -8.470eV) + -0.3960769E+00 ( -10.778eV) + + Total PSPW energy : -0.2084988772E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306184E+01 + main loop : 0.174509E+02 + epilogue : 0.381961E-01 + total : 0.205509E+02 + cputime/step: 0.160100E+00 ( 109 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.133972E+00 0.122910E-02 + dot products : 0.363013E+01 0.333039E-01 + geodesic : 0.346996E+01 0.318345E-01 + ffm_dgemm : 0.568097E+00 0.521190E-02 + fmf_dgemm : 0.243160E+01 0.223082E-01 + m_diagonalize : 0.565228E-01 0.518558E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.384408E+00 0.352668E-02 + local pseudopotentials : 0.559092E-03 0.512928E-05 + non-local pseudopotentials : 0.447345E+01 0.410408E-01 + hartree potentials : 0.169451E-01 0.155460E-03 + ion-ion interaction : 0.147977E+01 0.135758E-01 + structure factors : 0.126338E+00 0.115907E-02 + phase factors : 0.638962E-04 0.586203E-06 + masking and packing : 0.482585E+00 0.442739E-02 + queue fft : 0.507807E+01 0.465878E-01 + queue fft (serial) : 0.274026E+01 0.251400E-01 + queue fft (message passing): 0.191042E+01 0.175267E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:57 2011 <<< + Line search: + step= 1.00 grad=-1.8D-02 hess= 4.4D-02 energy= -208.498877 mode=bracket + new step= 0.20 predicted energy= -208.526677 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970579439385 47.99999999999999 2.9420560614568103E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.107 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.335 0.720 9.626 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.762 beta= 97.805 gamma= 89.086 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64164852 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085138925E+03 -0.56144E-03 0.11293E+00 + 20 -0.2085148830E+03 -0.73368E-05 0.20739E-04 + 30 -0.2085148988E+03 -0.19577E-06 0.38525E-06 + 40 -0.2085148993E+03 -0.11297E-07 0.87413E-08 + 50 -0.2085148994E+03 -0.96919E-09 0.54091E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085148994E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2411952983E+02 ( 0.50249E+00/electron) + hartree energy : 0.4603287209E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250467359E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019837330E+03 ( -0.96183E+01/ion) + + kinetic (planewave) : 0.1474586802E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442446654E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3273379678E+01 ( -0.68195E-01/electron) + V_Coul (planewave) : 0.9206574418E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788684948E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364319429E+00 + + orbital energies: + 0.7049050E+00 ( 19.182eV) + 0.6117798E+00 ( 16.648eV) + 0.5784090E+00 ( 15.739eV) + 0.5624675E+00 ( 15.306eV) + 0.5560224E+00 ( 15.130eV) + 0.5478976E+00 ( 14.909eV) + 0.5415336E+00 ( 14.736eV) + 0.5414350E+00 ( 14.733eV) + 0.5273148E+00 ( 14.349eV) + 0.5146370E+00 ( 14.004eV) + 0.5051387E+00 ( 13.746eV) + 0.4955456E+00 ( 13.485eV) + 0.4728823E+00 ( 12.868eV) + 0.4637900E+00 ( 12.620eV) + 0.4629689E+00 ( 12.598eV) + 0.4305840E+00 ( 11.717eV) + 0.4249802E+00 ( 11.564eV) + 0.4189675E+00 ( 11.401eV) + 0.4009054E+00 ( 10.909eV) + 0.3884732E+00 ( 10.571eV) + 0.3600782E+00 ( 9.798eV) + 0.3535006E+00 ( 9.619eV) + 0.3404683E+00 ( 9.265eV) + 0.3269338E+00 ( 8.896eV) + 0.3205324E+00 ( 8.722eV) + 0.3195772E+00 ( 8.696eV) + 0.3148689E+00 ( 8.568eV) + 0.2973754E+00 ( 8.092eV) + 0.2722846E+00 ( 7.409eV) + 0.2345356E+00 ( 6.382eV) + 0.2118490E+00 ( 5.765eV) + 0.2031600E+00 ( 5.528eV) + 0.1843323E+00 ( 5.016eV) + 0.1821745E+00 ( 4.957eV) + 0.1658876E+00 ( 4.514eV) + 0.1514836E+00 ( 4.122eV) + -0.6013328E-01 ( -1.636eV) + -0.9351083E-01 ( -2.545eV) + -0.1133185E+00 ( -3.084eV) + -0.1283884E+00 ( -3.494eV) + -0.1369705E+00 ( -3.727eV) + -0.1425507E+00 ( -3.879eV) + -0.1751453E+00 ( -4.766eV) + -0.2282634E+00 ( -6.211eV) + -0.2522399E+00 ( -6.864eV) + -0.2844888E+00 ( -7.741eV) + -0.3154386E+00 ( -8.584eV) + -0.3994663E+00 ( -10.870eV) + + Total PSPW energy : -0.2085148994E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306206E+01 + main loop : 0.185847E+02 + epilogue : 0.364690E-01 + total : 0.216832E+02 + cputime/step: 0.164466E+00 ( 113 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.139623E+00 0.123560E-02 + dot products : 0.413690E+01 0.366098E-01 + geodesic : 0.350680E+01 0.310336E-01 + ffm_dgemm : 0.597203E+00 0.528498E-02 + fmf_dgemm : 0.245694E+01 0.217429E-01 + m_diagonalize : 0.590489E-01 0.522557E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.398185E+00 0.352376E-02 + local pseudopotentials : 0.561953E-03 0.497303E-05 + non-local pseudopotentials : 0.498421E+01 0.441081E-01 + hartree potentials : 0.180798E-01 0.159998E-03 + ion-ion interaction : 0.147846E+01 0.130837E-01 + structure factors : 0.131960E+00 0.116779E-02 + phase factors : 0.638962E-04 0.565453E-06 + masking and packing : 0.517362E+00 0.457843E-02 + queue fft : 0.537205E+01 0.475403E-01 + queue fft (serial) : 0.283410E+01 0.250805E-01 + queue fft (message passing): 0.206280E+01 0.182549E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.912 beta= 97.785 gamma= 89.094 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144919 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219031E+03 -0.22899E-04 0.42263E-02 + 20 -0.2085219439E+03 -0.31491E-06 0.84009E-06 + 30 -0.2085219446E+03 -0.11633E-07 0.14418E-07 + 40 -0.2085219447E+03 -0.76928E-09 0.52963E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219447E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2407330240E+02 ( 0.50153E+00/electron) + hartree energy : 0.4604863351E+02 ( 0.95935E+00/electron) + exc-corr energy : -0.5251012207E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019307203E+03 ( -0.96157E+01/ion) + + kinetic (planewave) : 0.1475027271E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443364020E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3296060929E+01 ( -0.68668E-01/electron) + V_Coul (planewave) : 0.9209726702E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6789422880E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367941876E+00 + + orbital energies: + 0.7059089E+00 ( 19.209eV) + 0.6120510E+00 ( 16.655eV) + 0.5783764E+00 ( 15.739eV) + 0.5624838E+00 ( 15.306eV) + 0.5559281E+00 ( 15.128eV) + 0.5489539E+00 ( 14.938eV) + 0.5404475E+00 ( 14.706eV) + 0.5401706E+00 ( 14.699eV) + 0.5256693E+00 ( 14.304eV) + 0.5148138E+00 ( 14.009eV) + 0.5046446E+00 ( 13.732eV) + 0.4960720E+00 ( 13.499eV) + 0.4738279E+00 ( 12.894eV) + 0.4626315E+00 ( 12.589eV) + 0.4613147E+00 ( 12.553eV) + 0.4293654E+00 ( 11.684eV) + 0.4238821E+00 ( 11.535eV) + 0.4182119E+00 ( 11.380eV) + 0.4015463E+00 ( 10.927eV) + 0.3869455E+00 ( 10.529eV) + 0.3589076E+00 ( 9.766eV) + 0.3529983E+00 ( 9.606eV) + 0.3401053E+00 ( 9.255eV) + 0.3273199E+00 ( 8.907eV) + 0.3198935E+00 ( 8.705eV) + 0.3192211E+00 ( 8.687eV) + 0.3141132E+00 ( 8.548eV) + 0.2971313E+00 ( 8.085eV) + 0.2714128E+00 ( 7.386eV) + 0.2347042E+00 ( 6.387eV) + 0.2114298E+00 ( 5.753eV) + 0.2022065E+00 ( 5.502eV) + 0.1846553E+00 ( 5.025eV) + 0.1820031E+00 ( 4.953eV) + 0.1639331E+00 ( 4.461eV) + 0.1499935E+00 ( 4.082eV) + -0.6249906E-01 ( -1.701eV) + -0.9322653E-01 ( -2.537eV) + -0.1135902E+00 ( -3.091eV) + -0.1269824E+00 ( -3.455eV) + -0.1375475E+00 ( -3.743eV) + -0.1424425E+00 ( -3.876eV) + -0.1763458E+00 ( -4.799eV) + -0.2292579E+00 ( -6.238eV) + -0.2513092E+00 ( -6.839eV) + -0.2866482E+00 ( -7.800eV) + -0.3165281E+00 ( -8.613eV) + -0.4002451E+00 ( -10.891eV) + + Total PSPW energy : -0.2085219447E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305750E+01 + main loop : 0.130543E+02 + epilogue : 0.394740E-01 + total : 0.161513E+02 + cputime/step: 0.145048E+00 ( 90 evalulations, 40 linesearches) + + +Time spent doing total step + FFTs : 0.111433E+00 0.123814E-02 + dot products : 0.238232E+01 0.264702E-01 + geodesic : 0.250573E+01 0.278414E-01 + ffm_dgemm : 0.464438E+00 0.516042E-02 + fmf_dgemm : 0.194894E+01 0.216549E-01 + m_diagonalize : 0.461705E-01 0.513005E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.317364E+00 0.352627E-02 + local pseudopotentials : 0.579119E-03 0.643465E-05 + non-local pseudopotentials : 0.302916E+01 0.336574E-01 + hartree potentials : 0.128043E-01 0.142270E-03 + ion-ion interaction : 0.118335E+01 0.131483E-01 + structure factors : 0.936191E-01 0.104021E-02 + phase factors : 0.641346E-04 0.712607E-06 + masking and packing : 0.390465E+00 0.433850E-02 + queue fft : 0.404159E+01 0.449065E-01 + queue fft (serial) : 0.226913E+01 0.252126E-01 + queue fft (message passing): 0.144284E+01 0.160315E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995566096441 47.99999999999999 4.4339035589757714E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.329 0.678 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 86.012 beta= 97.772 gamma= 89.099 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131839 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085201323E+03 -0.10542E-04 0.19003E-02 + 20 -0.2085201512E+03 -0.14170E-06 0.38339E-06 + 30 -0.2085201515E+03 -0.37045E-08 0.85137E-08 + 40 -0.2085201515E+03 -0.66048E-09 0.13728E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085201515E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2404368021E+02 ( 0.50091E+00/electron) + hartree energy : 0.4605724260E+02 ( 0.95953E+00/electron) + exc-corr energy : -0.5251279948E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2018916676E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1475199831E+03 ( 0.30733E+01/electron) + V_local (planewave) : -0.1443884510E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3304459135E+01 ( -0.68843E-01/electron) + V_Coul (planewave) : 0.9211448519E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6789787790E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8370140797E+00 + + orbital energies: + 0.7065943E+00 ( 19.228eV) + 0.6120143E+00 ( 16.654eV) + 0.5782353E+00 ( 15.735eV) + 0.5626166E+00 ( 15.310eV) + 0.5558690E+00 ( 15.126eV) + 0.5498636E+00 ( 14.963eV) + 0.5397135E+00 ( 14.686eV) + 0.5393777E+00 ( 14.677eV) + 0.5247204E+00 ( 14.278eV) + 0.5148847E+00 ( 14.011eV) + 0.5043119E+00 ( 13.723eV) + 0.4963404E+00 ( 13.506eV) + 0.4749970E+00 ( 12.925eV) + 0.4617527E+00 ( 12.565eV) + 0.4604978E+00 ( 12.531eV) + 0.4286091E+00 ( 11.663eV) + 0.4232224E+00 ( 11.517eV) + 0.4176221E+00 ( 11.364eV) + 0.4020017E+00 ( 10.939eV) + 0.3861749E+00 ( 10.508eV) + 0.3579004E+00 ( 9.739eV) + 0.3527479E+00 ( 9.599eV) + 0.3398833E+00 ( 9.249eV) + 0.3275812E+00 ( 8.914eV) + 0.3195089E+00 ( 8.694eV) + 0.3190803E+00 ( 8.683eV) + 0.3137510E+00 ( 8.538eV) + 0.2971176E+00 ( 8.085eV) + 0.2708393E+00 ( 7.370eV) + 0.2347790E+00 ( 6.389eV) + 0.2111216E+00 ( 5.745eV) + 0.2015816E+00 ( 5.485eV) + 0.1847163E+00 ( 5.026eV) + 0.1818342E+00 ( 4.948eV) + 0.1626165E+00 ( 4.425eV) + 0.1490205E+00 ( 4.055eV) + -0.6407286E-01 ( -1.744eV) + -0.9299131E-01 ( -2.530eV) + -0.1138117E+00 ( -3.097eV) + -0.1261755E+00 ( -3.433eV) + -0.1379537E+00 ( -3.754eV) + -0.1425234E+00 ( -3.878eV) + -0.1771788E+00 ( -4.821eV) + -0.2299362E+00 ( -6.257eV) + -0.2507783E+00 ( -6.824eV) + -0.2881035E+00 ( -7.840eV) + -0.3173375E+00 ( -8.635eV) + -0.4007963E+00 ( -10.906eV) + + Total PSPW energy : -0.2085201515E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306088E+01 + main loop : 0.125850E+02 + epilogue : 0.374260E-01 + total : 0.156833E+02 + cputime/step: 0.159304E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.102630E+00 0.129912E-02 + dot products : 0.244076E+01 0.308956E-01 + geodesic : 0.223672E+01 0.283129E-01 + ffm_dgemm : 0.415466E+00 0.525906E-02 + fmf_dgemm : 0.178923E+01 0.226485E-01 + m_diagonalize : 0.417686E-01 0.528716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278367E+00 0.352363E-02 + local pseudopotentials : 0.586033E-03 0.741814E-05 + non-local pseudopotentials : 0.326991E+01 0.413912E-01 + hartree potentials : 0.129685E-01 0.164159E-03 + ion-ion interaction : 0.118305E+01 0.149754E-01 + structure factors : 0.957618E-01 0.121217E-02 + phase factors : 0.858307E-04 0.108646E-05 + masking and packing : 0.354134E+00 0.448271E-02 + queue fft : 0.369484E+01 0.467701E-01 + queue fft (serial) : 0.198160E+01 0.250836E-01 + queue fft (message passing): 0.139453E+01 0.176523E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987579217877 47.99999999999999 1.2420782123001572E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.912 beta= 97.785 gamma= 89.094 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144919 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219366E+03 -0.10221E-04 0.18868E-02 + 20 -0.2085219550E+03 -0.13662E-06 0.36914E-06 + 30 -0.2085219553E+03 -0.32343E-08 0.78695E-08 + 40 -0.2085219553E+03 -0.71468E-09 0.95664E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219553E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2407330130E+02 ( 0.50153E+00/electron) + hartree energy : 0.4604850039E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5251012147E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019308686E+03 ( -0.96158E+01/ion) + + kinetic (planewave) : 0.1475026889E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443361080E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3296046573E+01 ( -0.68668E-01/electron) + V_Coul (planewave) : 0.9209700078E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6789423388E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367941529E+00 + + orbital energies: + 0.7059039E+00 ( 19.209eV) + 0.6120388E+00 ( 16.655eV) + 0.5783784E+00 ( 15.739eV) + 0.5624667E+00 ( 15.306eV) + 0.5559339E+00 ( 15.128eV) + 0.5489525E+00 ( 14.938eV) + 0.5404353E+00 ( 14.706eV) + 0.5401907E+00 ( 14.699eV) + 0.5256540E+00 ( 14.304eV) + 0.5148040E+00 ( 14.009eV) + 0.5046437E+00 ( 13.732eV) + 0.4960847E+00 ( 13.499eV) + 0.4738336E+00 ( 12.894eV) + 0.4626367E+00 ( 12.589eV) + 0.4613377E+00 ( 12.554eV) + 0.4293576E+00 ( 11.684eV) + 0.4238902E+00 ( 11.535eV) + 0.4182053E+00 ( 11.380eV) + 0.4015690E+00 ( 10.927eV) + 0.3869418E+00 ( 10.529eV) + 0.3589141E+00 ( 9.767eV) + 0.3529825E+00 ( 9.605eV) + 0.3400951E+00 ( 9.255eV) + 0.3273240E+00 ( 8.907eV) + 0.3198943E+00 ( 8.705eV) + 0.3192065E+00 ( 8.686eV) + 0.3140915E+00 ( 8.547eV) + 0.2971512E+00 ( 8.086eV) + 0.2714167E+00 ( 7.386eV) + 0.2347123E+00 ( 6.387eV) + 0.2114340E+00 ( 5.753eV) + 0.2022005E+00 ( 5.502eV) + 0.1846445E+00 ( 5.024eV) + 0.1820102E+00 ( 4.953eV) + 0.1639274E+00 ( 4.461eV) + 0.1500171E+00 ( 4.082eV) + -0.6254030E-01 ( -1.702eV) + -0.9323284E-01 ( -2.537eV) + -0.1135884E+00 ( -3.091eV) + -0.1269737E+00 ( -3.455eV) + -0.1375450E+00 ( -3.743eV) + -0.1424500E+00 ( -3.876eV) + -0.1763530E+00 ( -4.799eV) + -0.2292783E+00 ( -6.239eV) + -0.2512962E+00 ( -6.838eV) + -0.2866620E+00 ( -7.801eV) + -0.3164746E+00 ( -8.612eV) + -0.4002356E+00 ( -10.891eV) + + Total PSPW energy : -0.2085219553E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306669E+01 + main loop : 0.125994E+02 + epilogue : 0.359640E-01 + total : 0.157021E+02 + cputime/step: 0.159486E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.982494E-01 0.124366E-02 + dot products : 0.247842E+01 0.313723E-01 + geodesic : 0.218886E+01 0.277070E-01 + ffm_dgemm : 0.406508E+00 0.514568E-02 + fmf_dgemm : 0.175412E+01 0.222040E-01 + m_diagonalize : 0.402114E-01 0.509006E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278327E+00 0.352312E-02 + local pseudopotentials : 0.560045E-03 0.708918E-05 + non-local pseudopotentials : 0.333418E+01 0.422048E-01 + hartree potentials : 0.124538E-01 0.157643E-03 + ion-ion interaction : 0.118252E+01 0.149685E-01 + structure factors : 0.971069E-01 0.122920E-02 + phase factors : 0.700951E-04 0.887279E-06 + masking and packing : 0.350673E+00 0.443890E-02 + queue fft : 0.368252E+01 0.466141E-01 + queue fft (serial) : 0.196750E+01 0.249051E-01 + queue fft (message passing): 0.139892E+01 0.177078E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.912 beta= 97.785 gamma= 89.094 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144919 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219754E+03 -0.23544E-07 0.43766E-05 + 20 -0.2085219754E+03 -0.52773E-09 0.13555E-08 + 30 -0.2085219754E+03 -0.51294E-09 0.25559E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219754E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2407325733E+02 ( 0.50153E+00/electron) + hartree energy : 0.4604819619E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5251011716E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019311591E+03 ( -0.96158E+01/ion) + + kinetic (planewave) : 0.1475026110E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443354638E+03 ( -0.30070E+01/electron) + V_nl (planewave) : -0.3296042566E+01 ( -0.68668E-01/electron) + V_Coul (planewave) : 0.9209639238E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6789423973E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367943648E+00 + + orbital energies: + 0.7058965E+00 ( 19.209eV) + 0.6120150E+00 ( 16.654eV) + 0.5783805E+00 ( 15.739eV) + 0.5624331E+00 ( 15.305eV) + 0.5559471E+00 ( 15.128eV) + 0.5489515E+00 ( 14.938eV) + 0.5404106E+00 ( 14.705eV) + 0.5402304E+00 ( 14.701eV) + 0.5256225E+00 ( 14.303eV) + 0.5147830E+00 ( 14.008eV) + 0.5046413E+00 ( 13.732eV) + 0.4961102E+00 ( 13.500eV) + 0.4738458E+00 ( 12.894eV) + 0.4626457E+00 ( 12.589eV) + 0.4613823E+00 ( 12.555eV) + 0.4293418E+00 ( 11.683eV) + 0.4239044E+00 ( 11.535eV) + 0.4181919E+00 ( 11.380eV) + 0.4016159E+00 ( 10.929eV) + 0.3869332E+00 ( 10.529eV) + 0.3589262E+00 ( 9.767eV) + 0.3529499E+00 ( 9.604eV) + 0.3400739E+00 ( 9.254eV) + 0.3273338E+00 ( 8.907eV) + 0.3198946E+00 ( 8.705eV) + 0.3191760E+00 ( 8.685eV) + 0.3140474E+00 ( 8.546eV) + 0.2971909E+00 ( 8.087eV) + 0.2714245E+00 ( 7.386eV) + 0.2347299E+00 ( 6.387eV) + 0.2114411E+00 ( 5.754eV) + 0.2021873E+00 ( 5.502eV) + 0.1846237E+00 ( 5.024eV) + 0.1820230E+00 ( 4.953eV) + 0.1639142E+00 ( 4.460eV) + 0.1500619E+00 ( 4.083eV) + -0.6262468E-01 ( -1.704eV) + -0.9324357E-01 ( -2.537eV) + -0.1135874E+00 ( -3.091eV) + -0.1269536E+00 ( -3.455eV) + -0.1375418E+00 ( -3.743eV) + -0.1424644E+00 ( -3.877eV) + -0.1763690E+00 ( -4.799eV) + -0.2293198E+00 ( -6.240eV) + -0.2512696E+00 ( -6.837eV) + -0.2866909E+00 ( -7.801eV) + -0.3163692E+00 ( -8.609eV) + -0.4002183E+00 ( -10.891eV) + + Total PSPW energy : -0.2085219754E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222776E+00 + main loop : 0.843235E+01 + epilogue : 0.371549E-01 + total : 0.869228E+01 + cputime/step: 0.162161E+00 ( 52 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.656998E-01 0.126346E-02 + dot products : 0.165323E+01 0.317929E-01 + geodesic : 0.146035E+01 0.280836E-01 + ffm_dgemm : 0.250441E+00 0.481617E-02 + fmf_dgemm : 0.108883E+01 0.209390E-01 + m_diagonalize : 0.243194E-01 0.467681E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183141E+00 0.352194E-02 + local pseudopotentials : 0.555038E-03 0.106738E-04 + non-local pseudopotentials : 0.220227E+01 0.423514E-01 + hartree potentials : 0.794840E-02 0.152854E-03 + ion-ion interaction : 0.886942E+00 0.170566E-01 + structure factors : 0.685062E-01 0.131743E-02 + phase factors : 0.667572E-04 0.128379E-05 + masking and packing : 0.236204E+00 0.454238E-02 + queue fft : 0.242792E+01 0.466907E-01 + queue fft (serial) : 0.129651E+01 0.249328E-01 + queue fft (message passing): 0.922802E+00 0.177462E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:15 2011 <<< +warning: line search wanted E= -208.526677 found E= -208.514899 Giving up search, set alpha= 0.03 + + -------- + Step 56 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99988259 5.47434871 3.02120895 + 2 Si 14.0000 4.38757333 6.28948735 6.60751131 + 3 Si 14.0000 1.97933901 10.00539275 3.34722168 + 4 Si 14.0000 3.40811691 1.75844331 6.28149858 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29961705 9.13240676 8.76663413 + 7 Mg 12.0000 4.08783887 2.63142930 0.86208613 + 8 O 8.0000 0.11289752 8.29645671 1.67452225 + 9 O 8.0000 5.27455839 3.46737935 7.95419800 + 10 O 8.0000 3.45801241 7.26806836 3.50174101 + 11 O 8.0000 1.92944351 4.49576770 6.12697925 + 12 O 8.0000 0.63527942 5.80632293 9.56396142 + 13 O 8.0000 4.75217650 5.95751313 0.06475883 + 14 O 8.0000 1.28479206 2.07389542 2.35129822 + 15 O 8.0000 4.10266386 9.68994064 7.27742203 + 16 O 8.0000 4.61605581 11.30111878 3.58850735 + 17 O 8.0000 0.77140011 0.46271728 6.04021291 + 18 O 8.0000 0.16662817 7.70117426 5.66696442 + 19 O 8.0000 5.22082775 4.06266180 3.96175584 + 20 H 1.0000 5.64932264 9.15786806 4.87709116 + 21 H 1.0000 -0.26186673 2.60596800 4.75162910 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.690 9.629 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.937 beta= 97.782 gamma= 89.095 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.690 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.937 beta= 97.782 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64141633 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214936E+03 -0.56632E-06 0.11913E-03 + 20 -0.2085214946E+03 -0.76056E-08 0.19268E-07 + 30 -0.2085214946E+03 -0.75099E-09 0.25326E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214946E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406574424E+02 ( 0.50137E+00/electron) + hartree energy : 0.4605034197E+02 ( 0.95938E+00/electron) + exc-corr energy : -0.5251076009E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019212356E+03 ( -0.96153E+01/ion) + + kinetic (planewave) : 0.1475060019E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443487139E+03 ( -0.30073E+01/electron) + V_nl (planewave) : -0.3297128941E+01 ( -0.68690E-01/electron) + V_Coul (planewave) : 0.9210068395E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6789509879E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368490507E+00 + + orbital energies: + 0.7060828E+00 ( 19.214eV) + 0.6120915E+00 ( 16.656eV) + 0.5783633E+00 ( 15.738eV) + 0.5625270E+00 ( 15.307eV) + 0.5559282E+00 ( 15.128eV) + 0.5491257E+00 ( 14.943eV) + 0.5402910E+00 ( 14.702eV) + 0.5399956E+00 ( 14.694eV) + 0.5254201E+00 ( 14.298eV) + 0.5148418E+00 ( 14.010eV) + 0.5045470E+00 ( 13.730eV) + 0.4961528E+00 ( 13.501eV) + 0.4740383E+00 ( 12.899eV) + 0.4624005E+00 ( 12.583eV) + 0.4610661E+00 ( 12.546eV) + 0.4291579E+00 ( 11.678eV) + 0.4237064E+00 ( 11.530eV) + 0.4181052E+00 ( 11.377eV) + 0.4016663E+00 ( 10.930eV) + 0.3867410E+00 ( 10.524eV) + 0.3587184E+00 ( 9.761eV) + 0.3529429E+00 ( 9.604eV) + 0.3400442E+00 ( 9.253eV) + 0.3273959E+00 ( 8.909eV) + 0.3197867E+00 ( 8.702eV) + 0.3191634E+00 ( 8.685eV) + 0.3139960E+00 ( 8.544eV) + 0.2970832E+00 ( 8.084eV) + 0.2712789E+00 ( 7.382eV) + 0.2347255E+00 ( 6.387eV) + 0.2113494E+00 ( 5.751eV) + 0.2020549E+00 ( 5.498eV) + 0.1846909E+00 ( 5.026eV) + 0.1819673E+00 ( 4.952eV) + 0.1636265E+00 ( 4.453eV) + 0.1497276E+00 ( 4.074eV) + -0.6290333E-01 ( -1.712eV) + -0.9316923E-01 ( -2.535eV) + -0.1136513E+00 ( -3.093eV) + -0.1267662E+00 ( -3.450eV) + -0.1376601E+00 ( -3.746eV) + -0.1424551E+00 ( -3.876eV) + -0.1765717E+00 ( -4.805eV) + -0.2294345E+00 ( -6.243eV) + -0.2511681E+00 ( -6.835eV) + -0.2870238E+00 ( -7.810eV) + -0.3167343E+00 ( -8.619eV) + -0.4003902E+00 ( -10.895eV) + + Total PSPW energy : -0.2085214946E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00359 0.00189 0.01097 ) + 2 Si ( 0.00359 -0.00189 -0.01097 ) + 3 Si ( 0.00249 -0.00250 -0.00155 ) + 4 Si ( -0.00249 0.00250 0.00155 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00565 -0.00120 -0.00076 ) + 7 Mg ( 0.00565 0.00120 0.00076 ) + 8 O ( -0.00131 0.01299 -0.01165 ) + 9 O ( 0.00131 -0.01299 0.01165 ) + 10 O ( 0.00751 -0.01339 -0.00092 ) + 11 O ( -0.00751 0.01339 0.00092 ) + 12 O ( -0.00304 -0.00607 -0.01152 ) + 13 O ( 0.00304 0.00607 0.01152 ) + 14 O ( -0.00731 0.01685 -0.01407 ) + 15 O ( 0.00731 -0.01685 0.01407 ) + 16 O ( 0.00187 -0.01105 0.00552 ) + 17 O ( -0.00187 0.01105 -0.00552 ) + 18 O ( -0.00568 -0.02424 -0.00507 ) + 19 O ( 0.00568 0.02424 0.00507 ) + 20 H ( -0.00338 0.00510 0.00229 ) + 21 H ( 0.00338 -0.00510 -0.00229 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.676313E-01 + |F|/nion = 0.322054E-02 + max|Fatom|= 0.254108E-01 ( 1.307eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00412 -0.00827 0.01307 ) + ( -0.01592 0.00494 -0.01872 ) + ( 0.01886 -0.01666 0.00061 ) + =================================================== + |S| = 0.38964E-01 + pressure = 0.476E-03 au + = 0.140E+00 Mbar + = 0.140E+02 GPa + = 0.138E+06 atm + + + dE/da = -0.00437 + dE/db = 0.00494 + dE/dc = -0.00251 + dE/dalpha = 0.18445 + dE/dbeta = -0.12703 + dE/dgamma = 0.11590 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304569E+01 + main loop : 0.138350E+02 + epilogue : 0.372851E-01 + total : 0.169179E+02 + cputime/step: 0.234491E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.100596E+00 0.170502E-02 + dot products : 0.197917E+01 0.335452E-01 + geodesic : 0.161816E+01 0.274264E-01 + ffm_dgemm : 0.309742E+00 0.524987E-02 + fmf_dgemm : 0.131260E+01 0.222474E-01 + m_diagonalize : 0.313959E-01 0.532134E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208029E+00 0.352592E-02 + local pseudopotentials : 0.437689E-02 0.741845E-04 + non-local pseudopotentials : 0.269905E+01 0.457465E-01 + hartree potentials : 0.907016E-02 0.153731E-03 + ion-ion interaction : 0.183591E+01 0.311171E-01 + structure factors : 0.868244E-01 0.147160E-02 + phase factors : 0.708103E-04 0.120017E-05 + masking and packing : 0.279658E+00 0.473997E-02 + queue fft : 0.272791E+01 0.462357E-01 + queue fft (serial) : 0.147797E+01 0.250503E-01 + queue fft (message passing): 0.101958E+01 0.172810E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:31 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 56 -208.52149460 3.3D-03 0.26588 0.08802 0.00015 0.00049 3376.2 + ok ok + + Forcing step in negative mode 1 eval=-9.4D+01 grad= 8.7D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.59 + Restricting overall step due to uphill motion. alpha= 0.30 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973655855459 48.00000000000000 2.6344144541212700E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.108 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.340 0.805 9.618 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.049 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.967 c= 9.745 + alpha= 85.260 beta= 97.827 gamma= 89.075 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64211772 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085062790E+03 -0.70701E-03 0.14532E+00 + 20 -0.2085075408E+03 -0.97477E-05 0.25576E-04 + 30 -0.2085075612E+03 -0.21627E-06 0.43501E-06 + 40 -0.2085075617E+03 -0.75248E-08 0.74074E-08 + 50 -0.2085075617E+03 -0.65629E-09 0.45678E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085075617E+03 ( -0.99289E+01/ion) + total orbital energy: 0.2428358172E+02 ( 0.50591E+00/electron) + hartree energy : 0.4610210659E+02 ( 0.96046E+00/electron) + exc-corr energy : -0.5249050781E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2020660746E+03 ( -0.96222E+01/ion) + + kinetic (planewave) : 0.1473940840E+03 ( 0.30707E+01/electron) + V_local (planewave) : -0.1442056649E+03 ( -0.30043E+01/electron) + V_nl (planewave) : -0.3241505018E+01 ( -0.67531E-01/electron) + V_Coul (planewave) : 0.9220421318E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6786754556E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8352472429E+00 + + orbital energies: + 0.6993936E+00 ( 19.032eV) + 0.6125727E+00 ( 16.669eV) + 0.5788674E+00 ( 15.752eV) + 0.5631772E+00 ( 15.325eV) + 0.5592846E+00 ( 15.219eV) + 0.5483921E+00 ( 14.923eV) + 0.5462394E+00 ( 14.864eV) + 0.5399910E+00 ( 14.694eV) + 0.5343110E+00 ( 14.539eV) + 0.5119100E+00 ( 13.930eV) + 0.5051634E+00 ( 13.746eV) + 0.4926609E+00 ( 13.406eV) + 0.4791668E+00 ( 13.039eV) + 0.4692901E+00 ( 12.770eV) + 0.4579406E+00 ( 12.461eV) + 0.4321450E+00 ( 11.759eV) + 0.4311878E+00 ( 11.733eV) + 0.4212970E+00 ( 11.464eV) + 0.3980493E+00 ( 10.832eV) + 0.3927223E+00 ( 10.687eV) + 0.3645687E+00 ( 9.920eV) + 0.3562579E+00 ( 9.694eV) + 0.3418763E+00 ( 9.303eV) + 0.3250656E+00 ( 8.846eV) + 0.3231685E+00 ( 8.794eV) + 0.3189655E+00 ( 8.680eV) + 0.3174835E+00 ( 8.639eV) + 0.2978353E+00 ( 8.105eV) + 0.2756016E+00 ( 7.500eV) + 0.2335648E+00 ( 6.356eV) + 0.2136511E+00 ( 5.814eV) + 0.2074881E+00 ( 5.646eV) + 0.1828286E+00 ( 4.975eV) + 0.1809721E+00 ( 4.925eV) + 0.1736259E+00 ( 4.725eV) + 0.1585890E+00 ( 4.315eV) + -0.4754871E-01 ( -1.294eV) + -0.9420968E-01 ( -2.564eV) + -0.1120059E+00 ( -3.048eV) + -0.1321037E+00 ( -3.595eV) + -0.1353629E+00 ( -3.683eV) + -0.1485633E+00 ( -4.043eV) + -0.1698608E+00 ( -4.622eV) + -0.2239445E+00 ( -6.094eV) + -0.2567717E+00 ( -6.987eV) + -0.2747822E+00 ( -7.477eV) + -0.3119356E+00 ( -8.488eV) + -0.3964250E+00 ( -10.787eV) + + Total PSPW energy : -0.2085075617E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305484E+01 + main loop : 0.177473E+02 + epilogue : 0.379221E-01 + total : 0.208401E+02 + cputime/step: 0.161339E+00 ( 110 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.135585E+00 0.123259E-02 + dot products : 0.368062E+01 0.334602E-01 + geodesic : 0.348758E+01 0.317053E-01 + ffm_dgemm : 0.572517E+00 0.520470E-02 + fmf_dgemm : 0.247891E+01 0.225356E-01 + m_diagonalize : 0.571589E-01 0.519627E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.387597E+00 0.352361E-02 + local pseudopotentials : 0.552893E-03 0.502630E-05 + non-local pseudopotentials : 0.462805E+01 0.420732E-01 + hartree potentials : 0.175405E-01 0.159459E-03 + ion-ion interaction : 0.147802E+01 0.134365E-01 + structure factors : 0.127590E+00 0.115991E-02 + phase factors : 0.650883E-04 0.591712E-06 + masking and packing : 0.481329E+00 0.437572E-02 + queue fft : 0.511261E+01 0.464782E-01 + queue fft (serial) : 0.274058E+01 0.249144E-01 + queue fft (message passing): 0.193435E+01 0.175850E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:52 2011 <<< + Line search: + step= 0.30 grad=-5.4D-02 hess= 3.4D-01 energy= -208.507562 mode=bracket + new step= 0.08 predicted energy= -208.523633 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974760904368 48.00000000000000 2.5239095631945929E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.333 0.721 9.626 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.756 beta= 97.794 gamma= 89.090 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64159636 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147037E+03 -0.37347E-03 0.78221E-01 + 20 -0.2085153692E+03 -0.51670E-05 0.13624E-04 + 30 -0.2085153804E+03 -0.13886E-06 0.25584E-06 + 40 -0.2085153807E+03 -0.68021E-08 0.57704E-08 + 50 -0.2085153808E+03 -0.72512E-09 0.30848E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085153808E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2412850037E+02 ( 0.50268E+00/electron) + hartree energy : 0.4604011974E+02 ( 0.95917E+00/electron) + exc-corr energy : -0.5250234566E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019851946E+03 ( -0.96183E+01/ion) + + kinetic (planewave) : 0.1474467075E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442468630E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3267804804E+01 ( -0.68079E-01/electron) + V_Coul (planewave) : 0.9208023948E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788377881E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8363578218E+00 + + orbital energies: + 0.7043790E+00 ( 19.167eV) + 0.6116407E+00 ( 16.644eV) + 0.5782556E+00 ( 15.735eV) + 0.5623095E+00 ( 15.301eV) + 0.5559575E+00 ( 15.128eV) + 0.5469381E+00 ( 14.883eV) + 0.5418442E+00 ( 14.744eV) + 0.5417367E+00 ( 14.742eV) + 0.5278477E+00 ( 14.364eV) + 0.5143254E+00 ( 13.996eV) + 0.5051504E+00 ( 13.746eV) + 0.4953807E+00 ( 13.480eV) + 0.4722294E+00 ( 12.850eV) + 0.4640818E+00 ( 12.628eV) + 0.4636278E+00 ( 12.616eV) + 0.4309641E+00 ( 11.727eV) + 0.4254210E+00 ( 11.576eV) + 0.4189808E+00 ( 11.401eV) + 0.4005010E+00 ( 10.898eV) + 0.3889429E+00 ( 10.584eV) + 0.3605691E+00 ( 9.812eV) + 0.3536993E+00 ( 9.625eV) + 0.3405826E+00 ( 9.268eV) + 0.3264701E+00 ( 8.884eV) + 0.3208435E+00 ( 8.731eV) + 0.3196316E+00 ( 8.698eV) + 0.3150805E+00 ( 8.574eV) + 0.2974198E+00 ( 8.093eV) + 0.2725114E+00 ( 7.415eV) + 0.2342521E+00 ( 6.374eV) + 0.2120982E+00 ( 5.772eV) + 0.2034315E+00 ( 5.536eV) + 0.1840806E+00 ( 5.009eV) + 0.1822091E+00 ( 4.958eV) + 0.1666147E+00 ( 4.534eV) + 0.1521934E+00 ( 4.141eV) + -0.5905493E-01 ( -1.607eV) + -0.9378308E-01 ( -2.552eV) + -0.1134078E+00 ( -3.086eV) + -0.1290497E+00 ( -3.512eV) + -0.1369625E+00 ( -3.727eV) + -0.1426297E+00 ( -3.881eV) + -0.1746111E+00 ( -4.751eV) + -0.2279206E+00 ( -6.202eV) + -0.2528395E+00 ( -6.880eV) + -0.2834957E+00 ( -7.714eV) + -0.3150481E+00 ( -8.573eV) + -0.3991490E+00 ( -10.861eV) + + Total PSPW energy : -0.2085153808E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305741E+01 + main loop : 0.171015E+02 + epilogue : 0.361829E-01 + total : 0.201951E+02 + cputime/step: 0.155468E+00 ( 110 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.135052E+00 0.122775E-02 + dot products : 0.347907E+01 0.316279E-01 + geodesic : 0.324742E+01 0.295220E-01 + ffm_dgemm : 0.565126E+00 0.513751E-02 + fmf_dgemm : 0.234255E+01 0.212960E-01 + m_diagonalize : 0.565815E-01 0.514377E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.387448E+00 0.352225E-02 + local pseudopotentials : 0.572205E-03 0.520186E-05 + non-local pseudopotentials : 0.434416E+01 0.394924E-01 + hartree potentials : 0.170143E-01 0.154675E-03 + ion-ion interaction : 0.147950E+01 0.134500E-01 + structure factors : 0.124556E+00 0.113233E-02 + phase factors : 0.669956E-04 0.609051E-06 + masking and packing : 0.477113E+00 0.433739E-02 + queue fft : 0.503873E+01 0.458067E-01 + queue fft (serial) : 0.273816E+01 0.248923E-01 + queue fft (message passing): 0.186530E+01 0.169573E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.698 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.892 beta= 97.785 gamma= 89.094 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64146083 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203089E+03 -0.30213E-04 0.58967E-02 + 20 -0.2085203628E+03 -0.42763E-06 0.10618E-05 + 30 -0.2085203637E+03 -0.15548E-07 0.19570E-07 + 40 -0.2085203638E+03 -0.99175E-09 0.73559E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203638E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2408157578E+02 ( 0.50170E+00/electron) + hartree energy : 0.4604655855E+02 ( 0.95930E+00/electron) + exc-corr energy : -0.5250852559E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019389495E+03 ( -0.96161E+01/ion) + + kinetic (planewave) : 0.1474903614E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1443201888E+03 ( -0.30067E+01/electron) + V_nl (planewave) : -0.3289619887E+01 ( -0.68534E-01/electron) + V_Coul (planewave) : 0.9209311710E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6789209404E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367244100E+00 + + orbital energies: + 0.7056644E+00 ( 19.202eV) + 0.6119357E+00 ( 16.652eV) + 0.5783485E+00 ( 15.738eV) + 0.5624277E+00 ( 15.305eV) + 0.5558837E+00 ( 15.126eV) + 0.5486393E+00 ( 14.929eV) + 0.5406482E+00 ( 14.712eV) + 0.5403449E+00 ( 14.704eV) + 0.5259266E+00 ( 14.311eV) + 0.5147075E+00 ( 14.006eV) + 0.5047329E+00 ( 13.735eV) + 0.4959316E+00 ( 13.495eV) + 0.4735455E+00 ( 12.886eV) + 0.4629266E+00 ( 12.597eV) + 0.4617119E+00 ( 12.564eV) + 0.4296462E+00 ( 11.691eV) + 0.4241838E+00 ( 11.543eV) + 0.4183517E+00 ( 11.384eV) + 0.4013662E+00 ( 10.922eV) + 0.3872280E+00 ( 10.537eV) + 0.3591672E+00 ( 9.774eV) + 0.3531380E+00 ( 9.609eV) + 0.3401439E+00 ( 9.256eV) + 0.3271679E+00 ( 8.903eV) + 0.3200543E+00 ( 8.709eV) + 0.3193608E+00 ( 8.690eV) + 0.3142038E+00 ( 8.550eV) + 0.2971705E+00 ( 8.086eV) + 0.2715720E+00 ( 7.390eV) + 0.2346447E+00 ( 6.385eV) + 0.2115548E+00 ( 5.757eV) + 0.2024328E+00 ( 5.509eV) + 0.1845671E+00 ( 5.022eV) + 0.1820343E+00 ( 4.953eV) + 0.1644070E+00 ( 4.474eV) + 0.1503579E+00 ( 4.091eV) + -0.6196034E-01 ( -1.686eV) + -0.9334742E-01 ( -2.540eV) + -0.1136024E+00 ( -3.091eV) + -0.1273677E+00 ( -3.466eV) + -0.1374708E+00 ( -3.741eV) + -0.1424251E+00 ( -3.876eV) + -0.1760604E+00 ( -4.791eV) + -0.2290504E+00 ( -6.233eV) + -0.2515930E+00 ( -6.846eV) + -0.2861119E+00 ( -7.786eV) + -0.3162884E+00 ( -8.607eV) + -0.4000618E+00 ( -10.886eV) + + Total PSPW energy : -0.2085203638E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304824E+01 + main loop : 0.146406E+02 + epilogue : 0.375149E-01 + total : 0.177264E+02 + cputime/step: 0.157426E+00 ( 93 evalulations, 40 linesearches) + + +Time spent doing total step + FFTs : 0.115609E+00 0.124311E-02 + dot products : 0.289705E+01 0.311510E-01 + geodesic : 0.268093E+01 0.288272E-01 + ffm_dgemm : 0.477211E+00 0.513130E-02 + fmf_dgemm : 0.211244E+01 0.227144E-01 + m_diagonalize : 0.480850E-01 0.517043E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327611E+00 0.352270E-02 + local pseudopotentials : 0.594854E-03 0.639628E-05 + non-local pseudopotentials : 0.388661E+01 0.417915E-01 + hartree potentials : 0.146985E-01 0.158048E-03 + ion-ion interaction : 0.118295E+01 0.127199E-01 + structure factors : 0.103128E+00 0.110891E-02 + phase factors : 0.510216E-04 0.548619E-06 + masking and packing : 0.412398E+00 0.443438E-02 + queue fft : 0.433667E+01 0.466308E-01 + queue fft (serial) : 0.234288E+01 0.251922E-01 + queue fft (message passing): 0.162752E+01 0.175003E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.683 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.982 beta= 97.779 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64137218 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085241839E+03 -0.14356E-04 0.26293E-02 + 20 -0.2085242100E+03 -0.21570E-06 0.52975E-06 + 30 -0.2085242105E+03 -0.68565E-08 0.10550E-07 + 40 -0.2085242105E+03 -0.83655E-09 0.24428E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085242105E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2404971811E+02 ( 0.50104E+00/electron) + hartree energy : 0.4605679319E+02 ( 0.95952E+00/electron) + exc-corr energy : -0.5251339899E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019023715E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1475277878E+03 ( 0.30735E+01/electron) + V_local (planewave) : -0.1443842988E+03 ( -0.30080E+01/electron) + V_nl (planewave) : -0.3308722181E+01 ( -0.68932E-01/electron) + V_Coul (planewave) : 0.9211358639E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789863507E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8369817749E+00 + + orbital energies: + 0.7065068E+00 ( 19.225eV) + 0.6121252E+00 ( 16.657eV) + 0.5783778E+00 ( 15.739eV) + 0.5626908E+00 ( 15.312eV) + 0.5560404E+00 ( 15.131eV) + 0.5495769E+00 ( 14.955eV) + 0.5399022E+00 ( 14.692eV) + 0.5396232E+00 ( 14.684eV) + 0.5249087E+00 ( 14.284eV) + 0.5149011E+00 ( 14.011eV) + 0.5043829E+00 ( 13.725eV) + 0.4962991E+00 ( 13.505eV) + 0.4747036E+00 ( 12.917eV) + 0.4618424E+00 ( 12.567eV) + 0.4605252E+00 ( 12.532eV) + 0.4286953E+00 ( 11.665eV) + 0.4233252E+00 ( 11.519eV) + 0.4178267E+00 ( 11.370eV) + 0.4019739E+00 ( 10.938eV) + 0.3862097E+00 ( 10.509eV) + 0.3580340E+00 ( 9.743eV) + 0.3527912E+00 ( 9.600eV) + 0.3399084E+00 ( 9.249eV) + 0.3276181E+00 ( 8.915eV) + 0.3195446E+00 ( 8.695eV) + 0.3190699E+00 ( 8.682eV) + 0.3137310E+00 ( 8.537eV) + 0.2970284E+00 ( 8.083eV) + 0.2709912E+00 ( 7.374eV) + 0.2347834E+00 ( 6.389eV) + 0.2111387E+00 ( 5.745eV) + 0.2016828E+00 ( 5.488eV) + 0.1847300E+00 ( 5.027eV) + 0.1818381E+00 ( 4.948eV) + 0.1627911E+00 ( 4.430eV) + 0.1491108E+00 ( 4.058eV) + -0.6381036E-01 ( -1.736eV) + -0.9292969E-01 ( -2.529eV) + -0.1136870E+00 ( -3.094eV) + -0.1262030E+00 ( -3.434eV) + -0.1378228E+00 ( -3.750eV) + -0.1424932E+00 ( -3.877eV) + -0.1770574E+00 ( -4.818eV) + -0.2297954E+00 ( -6.253eV) + -0.2507593E+00 ( -6.824eV) + -0.2879104E+00 ( -7.835eV) + -0.3171945E+00 ( -8.631eV) + -0.4007068E+00 ( -10.904eV) + + Total PSPW energy : -0.2085242105E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304877E+01 + main loop : 0.131913E+02 + epilogue : 0.378380E-01 + total : 0.162779E+02 + cputime/step: 0.160869E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102039E+00 0.124438E-02 + dot products : 0.264801E+01 0.322928E-01 + geodesic : 0.247937E+01 0.302363E-01 + ffm_dgemm : 0.427379E+00 0.521193E-02 + fmf_dgemm : 0.184666E+01 0.225202E-01 + m_diagonalize : 0.431874E-01 0.526675E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.288981E+00 0.352416E-02 + local pseudopotentials : 0.591040E-03 0.720780E-05 + non-local pseudopotentials : 0.342131E+01 0.417233E-01 + hartree potentials : 0.132029E-01 0.161011E-03 + ion-ion interaction : 0.118326E+01 0.144300E-01 + structure factors : 0.973158E-01 0.118678E-02 + phase factors : 0.669956E-04 0.817020E-06 + masking and packing : 0.366139E+00 0.446511E-02 + queue fft : 0.384552E+01 0.468966E-01 + queue fft (serial) : 0.206174E+01 0.251432E-01 + queue fft (message passing): 0.145346E+01 0.177252E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995595912169 48.00000000000000 4.4040878314888232E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.329 0.667 9.631 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.041 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.967 c= 9.745 + alpha= 86.072 beta= 97.773 gamma= 89.099 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128489 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085223444E+03 -0.14032E-04 0.26557E-02 + 20 -0.2085223693E+03 -0.19690E-06 0.50513E-06 + 30 -0.2085223697E+03 -0.72096E-08 0.13620E-07 + 40 -0.2085223697E+03 -0.69991E-09 0.43212E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085223697E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2401838381E+02 ( 0.50038E+00/electron) + hartree energy : 0.4606621040E+02 ( 0.95971E+00/electron) + exc-corr energy : -0.5251748108E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2018611901E+03 ( -0.96124E+01/ion) + + kinetic (planewave) : 0.1475521702E+03 ( 0.30740E+01/electron) + V_local (planewave) : -0.1444431880E+03 ( -0.30092E+01/electron) + V_nl (planewave) : -0.3318891158E+01 ( -0.69144E-01/electron) + V_Coul (planewave) : 0.9213242079E+02 ( 0.19194E+01/electron) + V_xc. (planewave) : -0.6790412802E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8372210739E+00 + + orbital energies: + 0.7073298E+00 ( 19.248eV) + 0.6123863E+00 ( 16.664eV) + 0.5785175E+00 ( 15.742eV) + 0.5629558E+00 ( 15.319eV) + 0.5561142E+00 ( 15.133eV) + 0.5509091E+00 ( 14.991eV) + 0.5394323E+00 ( 14.679eV) + 0.5383913E+00 ( 14.650eV) + 0.5236674E+00 ( 14.250eV) + 0.5152362E+00 ( 14.020eV) + 0.5038862E+00 ( 13.712eV) + 0.4966241E+00 ( 13.514eV) + 0.4762945E+00 ( 12.961eV) + 0.4609155E+00 ( 12.542eV) + 0.4591798E+00 ( 12.495eV) + 0.4275478E+00 ( 11.634eV) + 0.4224679E+00 ( 11.496eV) + 0.4173201E+00 ( 11.356eV) + 0.4025360E+00 ( 10.954eV) + 0.3851545E+00 ( 10.481eV) + 0.3569068E+00 ( 9.712eV) + 0.3524583E+00 ( 9.591eV) + 0.3396755E+00 ( 9.243eV) + 0.3282069E+00 ( 8.931eV) + 0.3189505E+00 ( 8.679eV) + 0.3189104E+00 ( 8.678eV) + 0.3132310E+00 ( 8.524eV) + 0.2969757E+00 ( 8.081eV) + 0.2703226E+00 ( 7.356eV) + 0.2350658E+00 ( 6.397eV) + 0.2107370E+00 ( 5.734eV) + 0.2010541E+00 ( 5.471eV) + 0.1848776E+00 ( 5.031eV) + 0.1817917E+00 ( 4.947eV) + 0.1612417E+00 ( 4.388eV) + 0.1479590E+00 ( 4.026eV) + -0.6563229E-01 ( -1.786eV) + -0.9262044E-01 ( -2.520eV) + -0.1137673E+00 ( -3.096eV) + -0.1251648E+00 ( -3.406eV) + -0.1381870E+00 ( -3.760eV) + -0.1427654E+00 ( -3.885eV) + -0.1780946E+00 ( -4.846eV) + -0.2305767E+00 ( -6.274eV) + -0.2499906E+00 ( -6.803eV) + -0.2897453E+00 ( -7.884eV) + -0.3181212E+00 ( -8.657eV) + -0.4013734E+00 ( -10.922eV) + + Total PSPW energy : -0.2085223697E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306394E+01 + main loop : 0.139924E+02 + epilogue : 0.371048E-01 + total : 0.170934E+02 + cputime/step: 0.159004E+00 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.110080E+00 0.125090E-02 + dot products : 0.277025E+01 0.314801E-01 + geodesic : 0.261081E+01 0.296683E-01 + ffm_dgemm : 0.462952E+00 0.526082E-02 + fmf_dgemm : 0.205132E+01 0.233104E-01 + m_diagonalize : 0.460916E-01 0.523768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.310124E+00 0.352414E-02 + local pseudopotentials : 0.576019E-03 0.654567E-05 + non-local pseudopotentials : 0.366374E+01 0.416334E-01 + hartree potentials : 0.136964E-01 0.155641E-03 + ion-ion interaction : 0.118397E+01 0.134542E-01 + structure factors : 0.101258E+00 0.115066E-02 + phase factors : 0.638962E-04 0.726093E-06 + masking and packing : 0.393422E+00 0.447071E-02 + queue fft : 0.411871E+01 0.468035E-01 + queue fft (serial) : 0.222546E+01 0.252893E-01 + queue fft (message passing): 0.154197E+01 0.175224E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:04 2011 <<< +warning: line search wanted E= -208.523633 found E= -208.515381 Flipped sign to alpha=-0.02 + + -------- + Step 57 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.00041828 5.47148370 3.01880060 + 2 Si 14.0000 4.38755340 6.28453983 6.61055398 + 3 Si 14.0000 1.97827328 10.00309331 3.34856360 + 4 Si 14.0000 3.40969839 1.75293021 6.28079099 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.30225355 9.12543785 8.76756636 + 7 Mg 12.0000 4.08571813 2.63058568 0.86178823 + 8 O 8.0000 0.11318539 8.29433825 1.67627683 + 9 O 8.0000 5.27478629 3.46168528 7.95307775 + 10 O 8.0000 3.45439574 7.27047185 3.50476951 + 11 O 8.0000 1.93357593 4.48555168 6.12458507 + 12 O 8.0000 0.63486235 5.79932620 9.56607506 + 13 O 8.0000 4.75310933 5.95669732 0.06327952 + 14 O 8.0000 1.28695901 2.06847162 2.35435274 + 15 O 8.0000 4.10101267 9.68755191 7.27500184 + 16 O 8.0000 4.61650816 11.30005163 3.58694686 + 17 O 8.0000 0.77146351 0.45597190 6.04240772 + 18 O 8.0000 0.16860122 7.69767266 5.66970372 + 19 O 8.0000 5.21937046 4.05835087 3.95965086 + 20 H 1.0000 5.65675655 9.14414073 4.88018576 + 21 H 1.0000 -0.26878487 2.61188280 4.74916882 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.683 9.629 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.982 beta= 97.779 gamma= 89.096 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990666912106 48.00000000000001 9.3330878939923423E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.683 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.982 beta= 97.779 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64137218 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085241853E+03 -0.13947E-04 0.26571E-02 + 20 -0.2085242101E+03 -0.19400E-06 0.50416E-06 + 30 -0.2085242105E+03 -0.62943E-08 0.13053E-07 + 40 -0.2085242105E+03 -0.96746E-09 0.32522E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085242105E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2404973563E+02 ( 0.50104E+00/electron) + hartree energy : 0.4605681169E+02 ( 0.95952E+00/electron) + exc-corr energy : -0.5251340173E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019023715E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1475277921E+03 ( 0.30735E+01/electron) + V_local (planewave) : -0.1443843282E+03 ( -0.30080E+01/electron) + V_nl (planewave) : -0.3308712913E+01 ( -0.68932E-01/electron) + V_Coul (planewave) : 0.9211362338E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789863878E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8369816610E+00 + + orbital energies: + 0.7065061E+00 ( 19.225eV) + 0.6121251E+00 ( 16.657eV) + 0.5783788E+00 ( 15.739eV) + 0.5626907E+00 ( 15.312eV) + 0.5560400E+00 ( 15.131eV) + 0.5495762E+00 ( 14.955eV) + 0.5399021E+00 ( 14.692eV) + 0.5396233E+00 ( 14.684eV) + 0.5249089E+00 ( 14.284eV) + 0.5149020E+00 ( 14.011eV) + 0.5043831E+00 ( 13.725eV) + 0.4962993E+00 ( 13.505eV) + 0.4747033E+00 ( 12.917eV) + 0.4618431E+00 ( 12.567eV) + 0.4605258E+00 ( 12.532eV) + 0.4286956E+00 ( 11.665eV) + 0.4233261E+00 ( 11.519eV) + 0.4178266E+00 ( 11.370eV) + 0.4019734E+00 ( 10.938eV) + 0.3862098E+00 ( 10.509eV) + 0.3580345E+00 ( 9.743eV) + 0.3527919E+00 ( 9.600eV) + 0.3399088E+00 ( 9.249eV) + 0.3276176E+00 ( 8.915eV) + 0.3195451E+00 ( 8.695eV) + 0.3190705E+00 ( 8.682eV) + 0.3137312E+00 ( 8.537eV) + 0.2970282E+00 ( 8.083eV) + 0.2709914E+00 ( 7.374eV) + 0.2347830E+00 ( 6.389eV) + 0.2111392E+00 ( 5.745eV) + 0.2016833E+00 ( 5.488eV) + 0.1847297E+00 ( 5.027eV) + 0.1818385E+00 ( 4.948eV) + 0.1627916E+00 ( 4.430eV) + 0.1491112E+00 ( 4.058eV) + -0.6381027E-01 ( -1.736eV) + -0.9293043E-01 ( -2.529eV) + -0.1136858E+00 ( -3.094eV) + -0.1262038E+00 ( -3.434eV) + -0.1378217E+00 ( -3.750eV) + -0.1424935E+00 ( -3.877eV) + -0.1770563E+00 ( -4.818eV) + -0.2297949E+00 ( -6.253eV) + -0.2507596E+00 ( -6.824eV) + -0.2879097E+00 ( -7.834eV) + -0.3171949E+00 ( -8.631eV) + -0.4007064E+00 ( -10.904eV) + + Total PSPW energy : -0.2085242105E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00364 0.00142 0.01234 ) + 2 Si ( 0.00364 -0.00142 -0.01234 ) + 3 Si ( 0.00307 -0.00029 -0.00153 ) + 4 Si ( -0.00307 0.00029 0.00153 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00607 -0.00078 -0.00013 ) + 7 Mg ( 0.00607 0.00078 0.00013 ) + 8 O ( -0.00154 0.01406 -0.01338 ) + 9 O ( 0.00154 -0.01406 0.01338 ) + 10 O ( 0.00649 -0.01534 -0.00036 ) + 11 O ( -0.00649 0.01534 0.00036 ) + 12 O ( -0.00267 -0.00632 -0.01321 ) + 13 O ( 0.00267 0.00632 0.01321 ) + 14 O ( -0.00763 0.01707 -0.01509 ) + 15 O ( 0.00763 -0.01707 0.01509 ) + 16 O ( 0.00186 -0.01286 0.00557 ) + 17 O ( -0.00186 0.01286 -0.00557 ) + 18 O ( -0.00711 -0.02724 -0.00453 ) + 19 O ( 0.00711 0.02724 0.00453 ) + 20 H ( -0.00421 0.00595 0.00231 ) + 21 H ( 0.00421 -0.00595 -0.00231 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.740850E-01 + |F|/nion = 0.352786E-02 + max|Fatom|= 0.285154E-01 ( 1.466eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00434 -0.00714 0.01273 ) + ( -0.01412 0.00282 -0.01865 ) + ( 0.01819 -0.01653 -0.00031 ) + =================================================== + |S| = 0.37302E-01 + pressure = -.611E-03 au + = -.180E+00 Mbar + = -.180E+02 GPa + = -.177E+06 atm + + + dE/da = -0.00457 + dE/db = 0.00282 + dE/dc = -0.00335 + dE/dalpha = 0.18301 + dE/dbeta = -0.12256 + dE/dgamma = 0.10334 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305772E+01 + main loop : 0.176873E+02 + epilogue : 0.369081E-01 + total : 0.207819E+02 + cputime/step: 0.215699E+00 ( 82 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.127873E+00 0.155942E-02 + dot products : 0.279376E+01 0.340703E-01 + geodesic : 0.241339E+01 0.294316E-01 + ffm_dgemm : 0.439088E+00 0.535473E-02 + fmf_dgemm : 0.188093E+01 0.229382E-01 + m_diagonalize : 0.439887E-01 0.536448E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289245E+00 0.352738E-02 + local pseudopotentials : 0.439787E-02 0.536326E-04 + non-local pseudopotentials : 0.370789E+01 0.452182E-01 + hartree potentials : 0.131981E-01 0.160953E-03 + ion-ion interaction : 0.213279E+01 0.260097E-01 + structure factors : 0.112260E+00 0.136903E-02 + phase factors : 0.591278E-04 0.721071E-06 + masking and packing : 0.380745E+00 0.464323E-02 + queue fft : 0.383912E+01 0.468185E-01 + queue fft (serial) : 0.205782E+01 0.250953E-01 + queue fft (message passing): 0.145225E+01 0.177104E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:24 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 57 -208.52421052 -2.7D-03 0.29877 0.09533 0.00034 0.00113 3489.1 + ok ok + + Forcing step in negative mode 1 eval=-9.9D+01 grad= 7.7D-02 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99880140713769 48.00000000000001 1.1985928623090558E-003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.112 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.355 1.038 9.594 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.010 0.573 -0.063 > + b3=< 0.000 0.000 0.655 > + lattice: a= 6.722 b= 10.963 c= 9.745 + alpha= 83.886 beta= 97.890 gamma= 89.047 + omega= 706.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1613 waves 1613 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1613 waves 1613 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64370695 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084554131E+03 -0.65212E-03 0.10265E+00 + 20 -0.2084565705E+03 -0.90049E-05 0.28427E-04 + 30 -0.2084565901E+03 -0.24098E-06 0.59921E-06 + 40 -0.2084565907E+03 -0.10837E-07 0.13460E-07 + 50 -0.2084565908E+03 -0.73915E-09 0.81766E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084565908E+03 ( -0.99265E+01/ion) + total orbital energy: 0.2435907869E+02 ( 0.50748E+00/electron) + hartree energy : 0.4599020012E+02 ( 0.95813E+00/electron) + exc-corr energy : -0.5251912444E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2022101156E+03 ( -0.96291E+01/ion) + + kinetic (planewave) : 0.1474551599E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1439394588E+03 ( -0.29987E+01/electron) + V_nl (planewave) : -0.3233251921E+01 ( -0.67359E-01/electron) + V_Coul (planewave) : 0.9198040024E+02 ( 0.19163E+01/electron) + V_xc. (planewave) : -0.6790377073E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8348034839E+00 + + orbital energies: + 0.7006017E+00 ( 19.064eV) + 0.6138360E+00 ( 16.703eV) + 0.5796997E+00 ( 15.775eV) + 0.5676536E+00 ( 15.447eV) + 0.5658311E+00 ( 15.397eV) + 0.5510984E+00 ( 14.996eV) + 0.5489513E+00 ( 14.938eV) + 0.5473058E+00 ( 14.893eV) + 0.5323900E+00 ( 14.487eV) + 0.5169498E+00 ( 14.067eV) + 0.5067553E+00 ( 13.790eV) + 0.4908317E+00 ( 13.356eV) + 0.4753563E+00 ( 12.935eV) + 0.4660514E+00 ( 12.682eV) + 0.4636529E+00 ( 12.617eV) + 0.4329850E+00 ( 11.782eV) + 0.4305806E+00 ( 11.717eV) + 0.4248305E+00 ( 11.560eV) + 0.4014375E+00 ( 10.924eV) + 0.3939018E+00 ( 10.719eV) + 0.3630121E+00 ( 9.878eV) + 0.3546299E+00 ( 9.650eV) + 0.3407551E+00 ( 9.272eV) + 0.3314575E+00 ( 9.019eV) + 0.3211003E+00 ( 8.738eV) + 0.3198261E+00 ( 8.703eV) + 0.3192833E+00 ( 8.688eV) + 0.2958181E+00 ( 8.050eV) + 0.2759840E+00 ( 7.510eV) + 0.2376986E+00 ( 6.468eV) + 0.2124336E+00 ( 5.781eV) + 0.2062919E+00 ( 5.614eV) + 0.1848758E+00 ( 5.031eV) + 0.1837797E+00 ( 5.001eV) + 0.1703384E+00 ( 4.635eV) + 0.1548484E+00 ( 4.214eV) + -0.5260870E-01 ( -1.432eV) + -0.8972121E-01 ( -2.441eV) + -0.1109124E+00 ( -3.018eV) + -0.1296487E+00 ( -3.528eV) + -0.1349355E+00 ( -3.672eV) + -0.1442057E+00 ( -3.924eV) + -0.1733589E+00 ( -4.717eV) + -0.2244810E+00 ( -6.108eV) + -0.2537618E+00 ( -6.905eV) + -0.2805250E+00 ( -7.634eV) + -0.3111819E+00 ( -8.468eV) + -0.3979531E+00 ( -10.829eV) + + Total PSPW energy : -0.2084565908E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306076E+01 + main loop : 0.187140E+02 + epilogue : 0.378811E-01 + total : 0.218126E+02 + cputime/step: 0.171688E+00 ( 109 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.135982E+00 0.124754E-02 + dot products : 0.420830E+01 0.386083E-01 + geodesic : 0.361002E+01 0.331194E-01 + ffm_dgemm : 0.593954E+00 0.544912E-02 + fmf_dgemm : 0.254485E+01 0.233473E-01 + m_diagonalize : 0.589161E-01 0.540515E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.383590E+00 0.351918E-02 + local pseudopotentials : 0.597954E-03 0.548581E-05 + non-local pseudopotentials : 0.512265E+01 0.469968E-01 + hartree potentials : 0.181887E-01 0.166869E-03 + ion-ion interaction : 0.147843E+01 0.135636E-01 + structure factors : 0.131745E+00 0.120867E-02 + phase factors : 0.691414E-04 0.634325E-06 + masking and packing : 0.506247E+00 0.464446E-02 + queue fft : 0.529221E+01 0.485524E-01 + queue fft (serial) : 0.276262E+01 0.253451E-01 + queue fft (message passing): 0.207092E+01 0.189993E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:46 2011 <<< + Line search: + step= 0.90 grad=-1.9D-02 hess= 1.0D-01 energy= -208.456591 mode=bracket + new step= 0.09 predicted energy= -208.525102 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99942910664345 48.00000000000000 5.7089335655291507E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.719 9.626 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.767 beta= 97.790 gamma= 89.091 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64157810 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085117923E+03 -0.52497E-03 0.82950E-01 + 20 -0.2085127367E+03 -0.74580E-05 0.23586E-04 + 30 -0.2085127529E+03 -0.18557E-06 0.52286E-06 + 40 -0.2085127533E+03 -0.74734E-08 0.11110E-07 + 50 -0.2085127533E+03 -0.90559E-09 0.51097E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085127533E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2407800288E+02 ( 0.50163E+00/electron) + hartree energy : 0.4603965686E+02 ( 0.95916E+00/electron) + exc-corr energy : -0.5251163154E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019355519E+03 ( -0.96160E+01/ion) + + kinetic (planewave) : 0.1474940954E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443130607E+03 ( -0.30065E+01/electron) + V_nl (planewave) : -0.3286261351E+01 ( -0.68464E-01/electron) + V_Coul (planewave) : 0.9207931373E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6789608414E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8367527675E+00 + + orbital energies: + 0.7058874E+00 ( 19.208eV) + 0.6122032E+00 ( 16.659eV) + 0.5783297E+00 ( 15.737eV) + 0.5628111E+00 ( 15.315eV) + 0.5562591E+00 ( 15.137eV) + 0.5495489E+00 ( 14.954eV) + 0.5408360E+00 ( 14.717eV) + 0.5405355E+00 ( 14.709eV) + 0.5258667E+00 ( 14.310eV) + 0.5152586E+00 ( 14.021eV) + 0.5046092E+00 ( 13.731eV) + 0.4959689E+00 ( 13.496eV) + 0.4743095E+00 ( 12.907eV) + 0.4623924E+00 ( 12.582eV) + 0.4611595E+00 ( 12.549eV) + 0.4293494E+00 ( 11.683eV) + 0.4238952E+00 ( 11.535eV) + 0.4184983E+00 ( 11.388eV) + 0.4018275E+00 ( 10.934eV) + 0.3872663E+00 ( 10.538eV) + 0.3587697E+00 ( 9.763eV) + 0.3528594E+00 ( 9.602eV) + 0.3400566E+00 ( 9.253eV) + 0.3279945E+00 ( 8.925eV) + 0.3196094E+00 ( 8.697eV) + 0.3191458E+00 ( 8.684eV) + 0.3143058E+00 ( 8.553eV) + 0.2968546E+00 ( 8.078eV) + 0.2714814E+00 ( 7.387eV) + 0.2350243E+00 ( 6.395eV) + 0.2112540E+00 ( 5.749eV) + 0.2021876E+00 ( 5.502eV) + 0.1848087E+00 ( 5.029eV) + 0.1820729E+00 ( 4.954eV) + 0.1637062E+00 ( 4.455eV) + 0.1495832E+00 ( 4.070eV) + -0.6286391E-01 ( -1.711eV) + -0.9264134E-01 ( -2.521eV) + -0.1134851E+00 ( -3.088eV) + -0.1266654E+00 ( -3.447eV) + -0.1377034E+00 ( -3.747eV) + -0.1426261E+00 ( -3.881eV) + -0.1767751E+00 ( -4.810eV) + -0.2293429E+00 ( -6.241eV) + -0.2511135E+00 ( -6.833eV) + -0.2871698E+00 ( -7.814eV) + -0.3166743E+00 ( -8.617eV) + -0.4004647E+00 ( -10.897eV) + + Total PSPW energy : -0.2085127533E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305821E+01 + main loop : 0.164029E+02 + epilogue : 0.364840E-01 + total : 0.194976E+02 + cputime/step: 0.153298E+00 ( 107 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.131335E+00 0.122743E-02 + dot products : 0.325797E+01 0.304484E-01 + geodesic : 0.319186E+01 0.298305E-01 + ffm_dgemm : 0.561431E+00 0.524702E-02 + fmf_dgemm : 0.229691E+01 0.214664E-01 + m_diagonalize : 0.562487E-01 0.525688E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.377268E+00 0.352587E-02 + local pseudopotentials : 0.585794E-03 0.547471E-05 + non-local pseudopotentials : 0.404666E+01 0.378193E-01 + hartree potentials : 0.160465E-01 0.149968E-03 + ion-ion interaction : 0.148042E+01 0.138357E-01 + structure factors : 0.120908E+00 0.112998E-02 + phase factors : 0.679493E-04 0.635040E-06 + masking and packing : 0.457512E+00 0.427581E-02 + queue fft : 0.482482E+01 0.450918E-01 + queue fft (serial) : 0.267670E+01 0.250159E-01 + queue fft (message passing): 0.174146E+01 0.162753E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.692 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.928 beta= 97.782 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142294 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085208088E+03 -0.44138E-05 0.61935E-03 + 20 -0.2085208167E+03 -0.58420E-07 0.19206E-06 + 30 -0.2085208168E+03 -0.15387E-08 0.24706E-08 + 40 -0.2085208168E+03 -0.95940E-09 0.64745E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085208168E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2405656184E+02 ( 0.50118E+00/electron) + hartree energy : 0.4605167344E+02 ( 0.95941E+00/electron) + exc-corr energy : -0.5251281240E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019107002E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1475166803E+03 ( 0.30733E+01/electron) + V_local (planewave) : -0.1443645791E+03 ( -0.30076E+01/electron) + V_nl (planewave) : -0.3301078904E+01 ( -0.68772E-01/electron) + V_Coul (planewave) : 0.9210334687E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6789780733E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369231073E+00 + + orbital energies: + 0.7063422E+00 ( 19.221eV) + 0.6122539E+00 ( 16.660eV) + 0.5783908E+00 ( 15.739eV) + 0.5626603E+00 ( 15.311eV) + 0.5560409E+00 ( 15.131eV) + 0.5496205E+00 ( 14.956eV) + 0.5402231E+00 ( 14.700eV) + 0.5397496E+00 ( 14.687eV) + 0.5250872E+00 ( 14.288eV) + 0.5150240E+00 ( 14.015eV) + 0.5043977E+00 ( 13.725eV) + 0.4962446E+00 ( 13.504eV) + 0.4745682E+00 ( 12.914eV) + 0.4620117E+00 ( 12.572eV) + 0.4605834E+00 ( 12.533eV) + 0.4287886E+00 ( 11.668eV) + 0.4234467E+00 ( 11.523eV) + 0.4180143E+00 ( 11.375eV) + 0.4019055E+00 ( 10.936eV) + 0.3864456E+00 ( 10.516eV) + 0.3583506E+00 ( 9.751eV) + 0.3527783E+00 ( 9.600eV) + 0.3399395E+00 ( 9.250eV) + 0.3277147E+00 ( 8.918eV) + 0.3195355E+00 ( 8.695eV) + 0.3190542E+00 ( 8.682eV) + 0.3138592E+00 ( 8.541eV) + 0.2969600E+00 ( 8.081eV) + 0.2710886E+00 ( 7.377eV) + 0.2348948E+00 ( 6.392eV) + 0.2111833E+00 ( 5.747eV) + 0.2018340E+00 ( 5.492eV) + 0.1848050E+00 ( 5.029eV) + 0.1819553E+00 ( 4.951eV) + 0.1630612E+00 ( 4.437eV) + 0.1492284E+00 ( 4.061eV) + -0.6358996E-01 ( -1.730eV) + -0.9290246E-01 ( -2.528eV) + -0.1136337E+00 ( -3.092eV) + -0.1262952E+00 ( -3.437eV) + -0.1378039E+00 ( -3.750eV) + -0.1425447E+00 ( -3.879eV) + -0.1770032E+00 ( -4.817eV) + -0.2296982E+00 ( -6.250eV) + -0.2508337E+00 ( -6.826eV) + -0.2877403E+00 ( -7.830eV) + -0.3170623E+00 ( -8.628eV) + -0.4006529E+00 ( -10.902eV) + + Total PSPW energy : -0.2085208168E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304811E+01 + main loop : 0.116012E+02 + epilogue : 0.374820E-01 + total : 0.146868E+02 + cputime/step: 0.163397E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.886891E-01 0.124914E-02 + dot products : 0.228959E+01 0.322478E-01 + geodesic : 0.213469E+01 0.300661E-01 + ffm_dgemm : 0.369285E+00 0.520119E-02 + fmf_dgemm : 0.158189E+01 0.222801E-01 + m_diagonalize : 0.370376E-01 0.521656E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250211E+00 0.352410E-02 + local pseudopotentials : 0.590801E-03 0.832114E-05 + non-local pseudopotentials : 0.298556E+01 0.420501E-01 + hartree potentials : 0.111849E-01 0.157534E-03 + ion-ion interaction : 0.118376E+01 0.166727E-01 + structure factors : 0.920084E-01 0.129589E-02 + phase factors : 0.641346E-04 0.903304E-06 + masking and packing : 0.318089E+00 0.448012E-02 + queue fft : 0.330878E+01 0.466025E-01 + queue fft (serial) : 0.177756E+01 0.250360E-01 + queue fft (message passing): 0.124933E+01 0.175962E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995575975824 48.00000000000001 4.4240241756199339E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.329 0.674 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.041 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 86.036 beta= 97.776 gamma= 89.098 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132189 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085200414E+03 -0.21963E-05 0.28580E-03 + 20 -0.2085200454E+03 -0.33916E-07 0.10733E-06 + 30 -0.2085200455E+03 -0.15306E-08 0.28741E-08 + 40 -0.2085200455E+03 -0.84769E-09 0.19743E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085200455E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2404414777E+02 ( 0.50092E+00/electron) + hartree energy : 0.4605513863E+02 ( 0.95948E+00/electron) + exc-corr energy : -0.5251241064E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2018940207E+03 ( -0.96140E+01/ion) + + kinetic (planewave) : 0.1475180642E+03 ( 0.30733E+01/electron) + V_local (planewave) : -0.1443828773E+03 ( -0.30080E+01/electron) + V_nl (planewave) : -0.3303939741E+01 ( -0.68832E-01/electron) + V_Coul (planewave) : 0.9211027725E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789737671E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8370087901E+00 + + orbital energies: + 0.7066746E+00 ( 19.230eV) + 0.6119935E+00 ( 16.653eV) + 0.5782939E+00 ( 15.736eV) + 0.5626262E+00 ( 15.310eV) + 0.5558371E+00 ( 15.125eV) + 0.5499110E+00 ( 14.964eV) + 0.5396277E+00 ( 14.684eV) + 0.5393667E+00 ( 14.677eV) + 0.5246950E+00 ( 14.278eV) + 0.5148553E+00 ( 14.010eV) + 0.5043378E+00 ( 13.724eV) + 0.4963577E+00 ( 13.507eV) + 0.4750661E+00 ( 12.927eV) + 0.4617703E+00 ( 12.566eV) + 0.4605084E+00 ( 12.531eV) + 0.4285984E+00 ( 11.663eV) + 0.4232031E+00 ( 11.516eV) + 0.4176330E+00 ( 11.364eV) + 0.4020043E+00 ( 10.939eV) + 0.3861378E+00 ( 10.507eV) + 0.3578983E+00 ( 9.739eV) + 0.3527973E+00 ( 9.600eV) + 0.3398935E+00 ( 9.249eV) + 0.3275285E+00 ( 8.913eV) + 0.3195430E+00 ( 8.695eV) + 0.3191159E+00 ( 8.684eV) + 0.3137140E+00 ( 8.537eV) + 0.2971871E+00 ( 8.087eV) + 0.2708427E+00 ( 7.370eV) + 0.2347675E+00 ( 6.388eV) + 0.2111139E+00 ( 5.745eV) + 0.2015981E+00 ( 5.486eV) + 0.1847023E+00 ( 5.026eV) + 0.1818135E+00 ( 4.947eV) + 0.1626441E+00 ( 4.426eV) + 0.1490269E+00 ( 4.055eV) + -0.6409847E-01 ( -1.744eV) + -0.9306490E-01 ( -2.532eV) + -0.1137951E+00 ( -3.097eV) + -0.1261822E+00 ( -3.434eV) + -0.1378871E+00 ( -3.752eV) + -0.1425208E+00 ( -3.878eV) + -0.1771476E+00 ( -4.820eV) + -0.2299401E+00 ( -6.257eV) + -0.2507415E+00 ( -6.823eV) + -0.2880992E+00 ( -7.840eV) + -0.3173490E+00 ( -8.636eV) + -0.4007847E+00 ( -10.906eV) + + Total PSPW energy : -0.2085200455E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305779E+01 + main loop : 0.118023E+02 + epilogue : 0.384409E-01 + total : 0.148985E+02 + cputime/step: 0.159490E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.923483E-01 0.124795E-02 + dot products : 0.228330E+01 0.308554E-01 + geodesic : 0.204675E+01 0.276588E-01 + ffm_dgemm : 0.379321E+00 0.512596E-02 + fmf_dgemm : 0.163753E+01 0.221287E-01 + m_diagonalize : 0.383136E-01 0.517752E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260906E+00 0.352575E-02 + local pseudopotentials : 0.586987E-03 0.793225E-05 + non-local pseudopotentials : 0.308012E+01 0.416233E-01 + hartree potentials : 0.118396E-01 0.159995E-03 + ion-ion interaction : 0.118368E+01 0.159957E-01 + structure factors : 0.930734E-01 0.125775E-02 + phase factors : 0.619888E-04 0.837687E-06 + masking and packing : 0.329564E+00 0.445356E-02 + queue fft : 0.345062E+01 0.466300E-01 + queue fft (serial) : 0.185405E+01 0.250547E-01 + queue fft (message passing): 0.130065E+01 0.175763E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987556254159 48.00000000000000 1.2443745841039799E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.692 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.928 beta= 97.782 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142294 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085208161E+03 -0.21118E-05 0.28016E-03 + 20 -0.2085208200E+03 -0.32518E-07 0.10431E-06 + 30 -0.2085208201E+03 -0.11591E-08 0.28238E-08 + 40 -0.2085208201E+03 -0.87401E-09 0.56919E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085208201E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2405657516E+02 ( 0.50118E+00/electron) + hartree energy : 0.4605166307E+02 ( 0.95941E+00/electron) + exc-corr energy : -0.5251281553E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019107297E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1475166840E+03 ( 0.30733E+01/electron) + V_local (planewave) : -0.1443645409E+03 ( -0.30076E+01/electron) + V_nl (planewave) : -0.3301081028E+01 ( -0.68773E-01/electron) + V_Coul (planewave) : 0.9210332614E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6789781303E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369230211E+00 + + orbital energies: + 0.7063401E+00 ( 19.221eV) + 0.6122503E+00 ( 16.660eV) + 0.5783911E+00 ( 15.739eV) + 0.5626547E+00 ( 15.311eV) + 0.5560432E+00 ( 15.131eV) + 0.5496224E+00 ( 14.956eV) + 0.5402206E+00 ( 14.700eV) + 0.5397544E+00 ( 14.688eV) + 0.5250848E+00 ( 14.288eV) + 0.5150204E+00 ( 14.015eV) + 0.5043989E+00 ( 13.726eV) + 0.4962482E+00 ( 13.504eV) + 0.4745716E+00 ( 12.914eV) + 0.4620123E+00 ( 12.572eV) + 0.4605890E+00 ( 12.533eV) + 0.4287862E+00 ( 11.668eV) + 0.4234485E+00 ( 11.523eV) + 0.4180129E+00 ( 11.375eV) + 0.4019124E+00 ( 10.937eV) + 0.3864446E+00 ( 10.516eV) + 0.3583523E+00 ( 9.751eV) + 0.3527748E+00 ( 9.600eV) + 0.3399380E+00 ( 9.250eV) + 0.3277156E+00 ( 8.918eV) + 0.3195361E+00 ( 8.695eV) + 0.3190494E+00 ( 8.682eV) + 0.3138538E+00 ( 8.540eV) + 0.2969658E+00 ( 8.081eV) + 0.2710896E+00 ( 7.377eV) + 0.2348974E+00 ( 6.392eV) + 0.2111846E+00 ( 5.747eV) + 0.2018324E+00 ( 5.492eV) + 0.1848023E+00 ( 5.029eV) + 0.1819568E+00 ( 4.951eV) + 0.1630594E+00 ( 4.437eV) + 0.1492346E+00 ( 4.061eV) + -0.6359847E-01 ( -1.731eV) + -0.9290386E-01 ( -2.528eV) + -0.1136332E+00 ( -3.092eV) + -0.1262898E+00 ( -3.437eV) + -0.1378038E+00 ( -3.750eV) + -0.1425460E+00 ( -3.879eV) + -0.1770072E+00 ( -4.817eV) + -0.2297046E+00 ( -6.251eV) + -0.2508292E+00 ( -6.825eV) + -0.2877453E+00 ( -7.830eV) + -0.3170495E+00 ( -8.627eV) + -0.4006511E+00 ( -10.902eV) + + Total PSPW energy : -0.2085208201E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307106E+01 + main loop : 0.116440E+02 + epilogue : 0.372839E-01 + total : 0.147523E+02 + cputime/step: 0.159506E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.918984E-01 0.125888E-02 + dot products : 0.225625E+01 0.309076E-01 + geodesic : 0.199613E+01 0.273443E-01 + ffm_dgemm : 0.371934E+00 0.509499E-02 + fmf_dgemm : 0.159009E+01 0.217820E-01 + m_diagonalize : 0.368786E-01 0.505186E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257669E+00 0.352972E-02 + local pseudopotentials : 0.580072E-03 0.794620E-05 + non-local pseudopotentials : 0.304123E+01 0.416607E-01 + hartree potentials : 0.112679E-01 0.154355E-03 + ion-ion interaction : 0.118382E+01 0.162167E-01 + structure factors : 0.927377E-01 0.127038E-02 + phase factors : 0.677109E-04 0.927546E-06 + masking and packing : 0.331559E+00 0.454191E-02 + queue fft : 0.341145E+01 0.467322E-01 + queue fft (serial) : 0.183822E+01 0.251811E-01 + queue fft (message passing): 0.128616E+01 0.176187E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:50 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.692 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.928 beta= 97.782 gamma= 89.095 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142294 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085208265E+03 -0.19495E-08 0.26793E-06 + 20 -0.2085208265E+03 -0.66407E-09 0.38030E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085208265E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2405658519E+02 ( 0.50118E+00/electron) + hartree energy : 0.4605162480E+02 ( 0.95941E+00/electron) + exc-corr energy : -0.5251281862E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019107884E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1475166670E+03 ( 0.30733E+01/electron) + V_local (planewave) : -0.1443644201E+03 ( -0.30076E+01/electron) + V_nl (planewave) : -0.3301091220E+01 ( -0.68773E-01/electron) + V_Coul (planewave) : 0.9210324959E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6789782015E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369229344E+00 + + orbital energies: + 0.7063359E+00 ( 19.221eV) + 0.6122429E+00 ( 16.660eV) + 0.5783931E+00 ( 15.739eV) + 0.5626435E+00 ( 15.310eV) + 0.5560462E+00 ( 15.131eV) + 0.5496245E+00 ( 14.956eV) + 0.5402146E+00 ( 14.700eV) + 0.5397635E+00 ( 14.688eV) + 0.5250793E+00 ( 14.288eV) + 0.5150148E+00 ( 14.014eV) + 0.5044006E+00 ( 13.726eV) + 0.4962554E+00 ( 13.504eV) + 0.4745774E+00 ( 12.914eV) + 0.4620141E+00 ( 12.572eV) + 0.4606015E+00 ( 12.534eV) + 0.4287816E+00 ( 11.668eV) + 0.4234534E+00 ( 11.523eV) + 0.4180091E+00 ( 11.375eV) + 0.4019245E+00 ( 10.937eV) + 0.3864422E+00 ( 10.516eV) + 0.3583563E+00 ( 9.751eV) + 0.3527683E+00 ( 9.599eV) + 0.3399354E+00 ( 9.250eV) + 0.3277161E+00 ( 8.918eV) + 0.3195377E+00 ( 8.695eV) + 0.3190406E+00 ( 8.682eV) + 0.3138422E+00 ( 8.540eV) + 0.2969764E+00 ( 8.081eV) + 0.2710917E+00 ( 7.377eV) + 0.2349013E+00 ( 6.392eV) + 0.2111880E+00 ( 5.747eV) + 0.2018297E+00 ( 5.492eV) + 0.1847961E+00 ( 5.029eV) + 0.1819607E+00 ( 4.951eV) + 0.1630562E+00 ( 4.437eV) + 0.1492467E+00 ( 4.061eV) + -0.6361706E-01 ( -1.731eV) + -0.9290885E-01 ( -2.528eV) + -0.1136309E+00 ( -3.092eV) + -0.1262813E+00 ( -3.436eV) + -0.1378023E+00 ( -3.750eV) + -0.1425498E+00 ( -3.879eV) + -0.1770132E+00 ( -4.817eV) + -0.2297170E+00 ( -6.251eV) + -0.2508215E+00 ( -6.825eV) + -0.2877540E+00 ( -7.830eV) + -0.3170257E+00 ( -8.627eV) + -0.4006473E+00 ( -10.902eV) + + Total PSPW energy : -0.2085208265E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224255E+00 + main loop : 0.522776E+01 + epilogue : 0.391521E-01 + total : 0.549117E+01 + cputime/step: 0.168637E+00 ( 31 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.404370E-01 0.130442E-02 + dot products : 0.102590E+01 0.330934E-01 + geodesic : 0.877091E+00 0.282933E-01 + ffm_dgemm : 0.157011E+00 0.506486E-02 + fmf_dgemm : 0.670831E+00 0.216397E-01 + m_diagonalize : 0.157571E-01 0.508293E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109210E+00 0.352291E-02 + local pseudopotentials : 0.576019E-03 0.185813E-04 + non-local pseudopotentials : 0.137240E+01 0.442710E-01 + hartree potentials : 0.500679E-02 0.161509E-03 + ion-ion interaction : 0.591428E+00 0.190783E-01 + structure factors : 0.441089E-01 0.142287E-02 + phase factors : 0.729561E-04 0.235342E-05 + masking and packing : 0.146116E+00 0.471344E-02 + queue fft : 0.145429E+01 0.469126E-01 + queue fft (serial) : 0.773259E+00 0.249438E-01 + queue fft (message passing): 0.555535E+00 0.179205E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:56 2011 <<< +warning: line search wanted E= -208.525102 found E= -208.512753 Giving up search, set alpha= 0.01 -------- Step 58 @@ -67917,44 +71619,44 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00657448 5.48514842 3.04624329 - 2 Si 14.0000 4.38650047 6.28348835 6.58235631 - 3 Si 14.0000 1.98668815 9.99921188 3.33703176 - 4 Si 14.0000 3.40638680 1.76942489 6.29156785 + 1 Si 14.0000 1.00025672 5.47303434 3.01895259 + 2 Si 14.0000 4.38744124 6.28755988 6.61003455 + 3 Si 14.0000 1.97831451 10.00449978 3.34828544 + 4 Si 14.0000 3.40938345 1.75609444 6.28070170 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28704484 9.13014139 8.75757625 - 7 Mg 12.0000 4.10603011 2.63849538 0.87102336 - 8 O 8.0000 0.11682114 8.30276797 1.66288088 - 9 O 8.0000 5.27625380 3.46586880 7.96571872 - 10 O 8.0000 3.49680761 7.25344760 3.48212037 - 11 O 8.0000 1.89626734 4.51518917 6.14647923 - 12 O 8.0000 0.63823173 5.79929094 9.56576404 - 13 O 8.0000 4.75484322 5.96934583 0.06283557 - 14 O 8.0000 1.27948398 2.08985782 2.33134080 - 15 O 8.0000 4.11359096 9.67877895 7.29725881 - 16 O 8.0000 4.62655309 11.28861298 3.59621259 - 17 O 8.0000 0.76652186 0.48002379 6.03238701 - 18 O 8.0000 0.14250447 7.70316409 5.65038163 - 19 O 8.0000 5.25057047 4.06547268 3.97821797 - 20 H 1.0000 5.60411512 9.22886481 4.86841445 - 21 H 1.0000 -0.21104017 2.53977196 4.76018516 + 6 Mg 12.0000 1.30169107 9.12954038 8.76716769 + 7 Mg 12.0000 4.08600688 2.63105384 0.86181945 + 8 O 8.0000 0.11314707 8.29519650 1.67600709 + 9 O 8.0000 5.27455089 3.46539771 7.95298005 + 10 O 8.0000 3.45500734 7.27146814 3.50418428 + 11 O 8.0000 1.93269061 4.48912608 6.12480286 + 12 O 8.0000 0.63466350 5.80374909 9.56556451 + 13 O 8.0000 4.75303446 5.95684513 0.06342263 + 14 O 8.0000 1.28659519 2.07027043 2.35387027 + 15 O 8.0000 4.10110276 9.69032379 7.27511687 + 16 O 8.0000 4.61635537 11.30160614 3.58710493 + 17 O 8.0000 0.77134258 0.45898808 6.04188221 + 18 O 8.0000 0.16831325 7.70018182 5.66905950 + 19 O 8.0000 5.21938471 4.06041240 3.95992764 + 20 H 1.0000 5.65584766 9.14758238 4.87958547 + 21 H 1.0000 -0.26814971 2.61301184 4.74940167 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.329 0.695 9.629 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.908 beta= 97.771 gamma= 89.107 - omega= 709.9 + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.687 9.629 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.955 beta= 97.780 gamma= 89.096 + omega= 709.4 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -67994,8 +71696,33 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:07:56 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs @@ -68054,20 +71781,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.329 0.695 9.629 > + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.687 9.629 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.908 beta= 97.771 gamma= 89.107 - omega= 709.9 + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.955 beta= 97.780 gamma= 89.096 + omega= 709.4 density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64169143 + madelung= 1.64139750 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -68082,82 +71809,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:07:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085267786E+03 -0.31302E-09 0.30487E-12 + 10 -0.2085222613E+03 -0.14610E-06 0.18474E-04 + 20 -0.2085222615E+03 -0.20552E-08 0.58468E-08 + 30 -0.2085222615E+03 -0.69051E-09 0.48252E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:08:07 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085267786E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409566180E+02 ( 0.50199E+00/electron) - hartree energy : 0.4599086028E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249158017E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020096639E+03 ( -0.96195E+01/ion) + total energy : -0.2085222615E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2405321030E+02 ( 0.50111E+00/electron) + hartree energy : 0.4605403835E+02 ( 0.95946E+00/electron) + exc-corr energy : -0.5251306758E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019065386E+03 ( -0.96146E+01/ion) - kinetic (planewave) : 0.1474049661E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441596121E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3261748827E+01 ( -0.67953E-01/electron) - V_Coul (planewave) : 0.9198172056E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6786966392E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365342604E+00 + kinetic (planewave) : 0.1475219144E+03 ( 0.30734E+01/electron) + V_local (planewave) : -0.1443738240E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3304784029E+01 ( -0.68850E-01/electron) + V_Coul (planewave) : 0.9210807670E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789817272E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369516123E+00 orbital energies: - 0.7045758E+00 ( 19.173eV) - 0.6092108E+00 ( 16.578eV) - 0.5775203E+00 ( 15.715eV) - 0.5605814E+00 ( 15.254eV) - 0.5545871E+00 ( 15.091eV) - 0.5457070E+00 ( 14.850eV) - 0.5416416E+00 ( 14.739eV) - 0.5412465E+00 ( 14.728eV) - 0.5274822E+00 ( 14.354eV) - 0.5140985E+00 ( 13.989eV) - 0.5043777E+00 ( 13.725eV) - 0.4940436E+00 ( 13.444eV) - 0.4723538E+00 ( 12.854eV) - 0.4640794E+00 ( 12.628eV) - 0.4633769E+00 ( 12.609eV) - 0.4314660E+00 ( 11.741eV) - 0.4241413E+00 ( 11.542eV) - 0.4177441E+00 ( 11.367eV) - 0.4009133E+00 ( 10.909eV) - 0.3900580E+00 ( 10.614eV) - 0.3603981E+00 ( 9.807eV) - 0.3534891E+00 ( 9.619eV) - 0.3401572E+00 ( 9.256eV) - 0.3257355E+00 ( 8.864eV) - 0.3209854E+00 ( 8.735eV) - 0.3185855E+00 ( 8.669eV) - 0.3147269E+00 ( 8.564eV) - 0.2972789E+00 ( 8.089eV) - 0.2717560E+00 ( 7.395eV) - 0.2333919E+00 ( 6.351eV) - 0.2113897E+00 ( 5.752eV) - 0.2029908E+00 ( 5.524eV) - 0.1824762E+00 ( 4.965eV) - 0.1819430E+00 ( 4.951eV) - 0.1676134E+00 ( 4.561eV) - 0.1546572E+00 ( 4.208eV) - -0.5813724E-01 ( -1.582eV) - -0.9422268E-01 ( -2.564eV) - -0.1153958E+00 ( -3.140eV) - -0.1301179E+00 ( -3.541eV) - -0.1376141E+00 ( -3.745eV) - -0.1425333E+00 ( -3.879eV) - -0.1748551E+00 ( -4.758eV) - -0.2279517E+00 ( -6.203eV) - -0.2528605E+00 ( -6.881eV) - -0.2837443E+00 ( -7.721eV) - -0.3128267E+00 ( -8.513eV) - -0.3986901E+00 ( -10.849eV) + 0.7064318E+00 ( 19.223eV) + 0.6122384E+00 ( 16.660eV) + 0.5784130E+00 ( 15.740eV) + 0.5626732E+00 ( 15.311eV) + 0.5560309E+00 ( 15.130eV) + 0.5496304E+00 ( 14.956eV) + 0.5399968E+00 ( 14.694eV) + 0.5397051E+00 ( 14.686eV) + 0.5249809E+00 ( 14.286eV) + 0.5149572E+00 ( 14.013eV) + 0.5043914E+00 ( 13.725eV) + 0.4963086E+00 ( 13.505eV) + 0.4746296E+00 ( 12.915eV) + 0.4619403E+00 ( 12.570eV) + 0.4605221E+00 ( 12.532eV) + 0.4287286E+00 ( 11.666eV) + 0.4233659E+00 ( 11.520eV) + 0.4178851E+00 ( 11.371eV) + 0.4019101E+00 ( 10.937eV) + 0.3863106E+00 ( 10.512eV) + 0.3582748E+00 ( 9.749eV) + 0.3527534E+00 ( 9.599eV) + 0.3399341E+00 ( 9.250eV) + 0.3276623E+00 ( 8.916eV) + 0.3195364E+00 ( 8.695eV) + 0.3190570E+00 ( 8.682eV) + 0.3138054E+00 ( 8.539eV) + 0.2969860E+00 ( 8.081eV) + 0.2710411E+00 ( 7.375eV) + 0.2348453E+00 ( 6.391eV) + 0.2111603E+00 ( 5.746eV) + 0.2017775E+00 ( 5.491eV) + 0.1847697E+00 ( 5.028eV) + 0.1819375E+00 ( 4.951eV) + 0.1629088E+00 ( 4.433eV) + 0.1491828E+00 ( 4.060eV) + -0.6368474E-01 ( -1.733eV) + -0.9292420E-01 ( -2.529eV) + -0.1136657E+00 ( -3.093eV) + -0.1262358E+00 ( -3.435eV) + -0.1378226E+00 ( -3.750eV) + -0.1425238E+00 ( -3.878eV) + -0.1770442E+00 ( -4.818eV) + -0.2297564E+00 ( -6.252eV) + -0.2507890E+00 ( -6.824eV) + -0.2878393E+00 ( -7.833eV) + -0.3171103E+00 ( -8.629eV) + -0.4006812E+00 ( -10.903eV) - Total PSPW energy : -0.2085267786E+03 + Total PSPW energy : -0.2085222615E+03 === Spin Contamination === @@ -68193,32 +71922,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00131 0.00393 0.00277 ) - 2 Si ( 0.00131 -0.00393 -0.00277 ) - 3 Si ( 0.00281 -0.00558 -0.00077 ) - 4 Si ( -0.00281 0.00558 0.00077 ) + 1 Si ( -0.00369 0.00159 0.01218 ) + 2 Si ( 0.00369 -0.00159 -0.01218 ) + 3 Si ( 0.00314 -0.00056 -0.00140 ) + 4 Si ( -0.00314 0.00056 0.00140 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00440 -0.00375 -0.00450 ) - 7 Mg ( 0.00440 0.00375 0.00450 ) - 8 O ( -0.00004 0.00844 -0.00469 ) - 9 O ( 0.00004 -0.00844 0.00469 ) - 10 O ( -0.00202 -0.00345 -0.00138 ) - 11 O ( 0.00202 0.00345 0.00138 ) - 12 O ( -0.00287 0.00422 -0.00858 ) - 13 O ( 0.00287 -0.00422 0.00858 ) - 14 O ( -0.00087 0.00300 0.00325 ) - 15 O ( 0.00087 -0.00300 -0.00325 ) - 16 O ( -0.00039 -0.00197 0.00389 ) - 17 O ( 0.00039 0.00197 -0.00389 ) - 18 O ( 0.00419 -0.00654 0.00042 ) - 19 O ( -0.00419 0.00654 -0.00042 ) - 20 H ( -0.00015 0.00146 0.00137 ) - 21 H ( 0.00015 -0.00146 -0.00137 ) + 6 Mg ( -0.00606 -0.00078 -0.00019 ) + 7 Mg ( 0.00606 0.00078 0.00019 ) + 8 O ( -0.00161 0.01377 -0.01321 ) + 9 O ( 0.00161 -0.01377 0.01321 ) + 10 O ( 0.00831 -0.01718 0.00000 ) + 11 O ( -0.00831 0.01718 0.00000 ) + 12 O ( -0.00261 -0.00648 -0.01299 ) + 13 O ( 0.00261 0.00648 0.01299 ) + 14 O ( -0.00837 0.01793 -0.01503 ) + 15 O ( 0.00837 -0.01793 0.01503 ) + 16 O ( 0.00110 -0.01180 0.00525 ) + 17 O ( -0.00110 0.01180 -0.00525 ) + 18 O ( -0.00577 -0.02834 -0.00426 ) + 19 O ( 0.00577 0.02834 0.00426 ) + 20 H ( -0.00391 0.00566 0.00235 ) + 21 H ( 0.00391 -0.00566 -0.00235 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.294212E-01 - |F|/nion = 0.140101E-02 - max|Fatom|= 0.998008E-02 ( 0.513eV/Angstrom) + |F| = 0.755657E-01 + |F|/nion = 0.359837E-02 + max|Fatom|= 0.292288E-01 ( 1.503eV/Angstrom) pseudopotential is not correctly formatted: @@ -68245,23 +71974,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.00156 -0.01006 0.01128 ) - ( -0.01914 0.00954 -0.01952 ) - ( 0.01663 -0.01745 0.00239 ) + S = ( -0.00381 -0.00773 0.01282 ) + ( -0.01494 0.00340 -0.01806 ) + ( 0.01826 -0.01599 -0.00058 ) =================================================== - |S| = 0.40694E-01 - pressure = 0.346E-02 au - = 0.102E+01 Mbar - = 0.102E+03 GPa - = 0.100E+07 atm + |S| = 0.37275E-01 + pressure = -.331E-03 au + = -.973E-01 Mbar + = -.973E+01 GPa + = -.960E+05 atm - dE/da = -0.00186 - dE/db = 0.00954 - dE/dc = -0.00057 - dE/dalpha = 0.19321 - dE/dbeta = -0.11210 - dE/dgamma = 0.13677 + dE/da = -0.00405 + dE/db = 0.00340 + dE/dc = -0.00360 + dE/dalpha = 0.17709 + dE/dbeta = -0.12304 + dE/dgamma = 0.10901 output psi filename:/scratch/talc2/talc2.movecs @@ -68270,47 +71999,50 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221334E+00 - main loop : 0.552929E+01 - epilogue : 0.353379E-01 - total : 0.578596E+01 - cputime/step: 0.138232E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.304499E+01 + main loop : 0.129046E+02 + epilogue : 0.367582E-01 + total : 0.159863E+02 + cputime/step: 0.248165E+00 ( 52 evalulations, 23 linesearches) Time spent doing total step - FFTs : 0.331452E-01 0.828630E-02 - dot products : 0.331065E+00 0.827663E-01 - geodesic : 0.420320E-01 0.105080E-01 - ffm_dgemm : 0.138280E-01 0.345701E-02 - fmf_dgemm : 0.389152E-01 0.972879E-02 - m_diagonalize : 0.251102E-02 0.627756E-03 + FFTs : 0.926154E-01 0.178106E-02 + dot products : 0.182556E+01 0.351069E-01 + geodesic : 0.144948E+01 0.278747E-01 + ffm_dgemm : 0.269317E+00 0.517918E-02 + fmf_dgemm : 0.111764E+01 0.214931E-01 + m_diagonalize : 0.275557E-01 0.529917E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141587E-01 0.353968E-02 - local pseudopotentials : 0.444412E-02 0.111103E-02 - non-local pseudopotentials : 0.523001E+00 0.130750E+00 - hartree potentials : 0.585318E-03 0.146329E-03 - ion-ion interaction : 0.124067E+01 0.310169E+00 - structure factors : 0.320914E-01 0.802284E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.445926E-01 0.111482E-01 - queue fft : 0.181721E+00 0.454302E-01 - queue fft (serial) : 0.100296E+00 0.250740E-01 - queue fft (message passing): 0.669918E-01 0.167480E-01 + exchange correlation : 0.183284E+00 0.352468E-02 + local pseudopotentials : 0.442195E-02 0.850375E-04 + non-local pseudopotentials : 0.244547E+01 0.470283E-01 + hartree potentials : 0.830007E-02 0.159617E-03 + ion-ion interaction : 0.183905E+01 0.353663E-01 + structure factors : 0.835724E-01 0.160716E-02 + phase factors : 0.729561E-04 0.140300E-05 + masking and packing : 0.247877E+00 0.476686E-02 + queue fft : 0.238487E+01 0.458629E-01 + queue fft (serial) : 0.129753E+01 0.249525E-01 + queue fft (message passing): 0.883561E+00 0.169916E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:44:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:08:12 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 58 -208.52677863 -6.4D-04 0.19321 0.04707 0.00054 0.00117 3195.4 +@ 58 -208.52226154 1.9D-03 0.31077 0.09717 0.00007 0.00047 3596.3 ok ok - Restricting overall step due to uphill motion. alpha= 0.90 + Forcing step in negative mode 1 eval=-1.2D+03 grad=-3.1D-01 step= 9.0D-03 + Forcing step in negative mode 2 eval=-8.0D+01 grad= 4.0D-01 step=-9.0D-03 + Taking step in negative mode 3 eval=-1.9D+01 grad= 1.9D-01 step=-9.8D-03 + Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * * NWPW PSPW Calculation * @@ -68326,7 +72058,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:08:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -68356,7 +72088,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983684844862 48.00000000000000 1.6315155137647253E-004 + 47.99979235505740 47.99999999999999 2.0764494259850608E-004 number of processors used: 1 processor grid : 1 x 1 @@ -68413,20 +72145,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > + lattice: a1=< 6.720 0.110 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.342 0.711 9.626 > + a3=< -1.341 0.733 9.624 > reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.044 > + b2=< -0.009 0.573 -0.045 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.966 c= 9.745 - alpha= 85.816 beta= 97.848 gamma= 89.081 - omega= 709.6 + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.689 beta= 97.840 gamma= 89.066 + omega= 709.2 density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64196372 + madelung= 1.64186474 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -68441,85 +72173,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:08:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085163529E+03 -0.27376E-05 0.39797E-03 - 20 -0.2085163578E+03 -0.42469E-07 0.22054E-06 - 30 -0.2085163579E+03 -0.15543E-08 0.83037E-08 - 40 -0.2085163579E+03 -0.88927E-09 0.32324E-10 + 10 -0.2085127685E+03 -0.78674E-04 0.19485E-01 + 20 -0.2085129135E+03 -0.12195E-05 0.35088E-05 + 30 -0.2085129160E+03 -0.30883E-07 0.47312E-07 + 40 -0.2085129161E+03 -0.11182E-08 0.15180E-08 + 50 -0.2085129161E+03 -0.85367E-09 0.44093E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:08:29 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085163579E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2411998496E+02 ( 0.50250E+00/electron) - hartree energy : 0.4598453193E+02 ( 0.95801E+00/electron) - exc-corr energy : -0.5249155362E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020297448E+03 ( -0.96205E+01/ion) + total energy : -0.2085129161E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2412044186E+02 ( 0.50251E+00/electron) + hartree energy : 0.4613110582E+02 ( 0.96106E+00/electron) + exc-corr energy : -0.5250478908E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018844997E+03 ( -0.96135E+01/ion) - kinetic (planewave) : 0.1473843977E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1441204618E+03 ( -0.30025E+01/electron) - V_nl (planewave) : -0.3243527401E+01 ( -0.67573E-01/electron) - V_Coul (planewave) : 0.9196906386E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6786948746E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8363464157E+00 + kinetic (planewave) : 0.1474576179E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1444429162E+03 ( -0.30092E+01/electron) + V_nl (planewave) : -0.3269434815E+01 ( -0.68113E-01/electron) + V_Coul (planewave) : 0.9226221163E+02 ( 0.19221E+01/electron) + V_xc. (planewave) : -0.6788703663E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364245795E+00 orbital energies: - 0.7048096E+00 ( 19.179eV) - 0.6094952E+00 ( 16.585eV) - 0.5772129E+00 ( 15.707eV) - 0.5607930E+00 ( 15.260eV) - 0.5549426E+00 ( 15.101eV) - 0.5461763E+00 ( 14.862eV) - 0.5420629E+00 ( 14.750eV) - 0.5419255E+00 ( 14.747eV) - 0.5282043E+00 ( 14.373eV) - 0.5139516E+00 ( 13.985eV) - 0.5046598E+00 ( 13.733eV) - 0.4941535E+00 ( 13.447eV) - 0.4725135E+00 ( 12.858eV) - 0.4646619E+00 ( 12.644eV) - 0.4636219E+00 ( 12.616eV) - 0.4317815E+00 ( 11.749eV) - 0.4243175E+00 ( 11.546eV) - 0.4183364E+00 ( 11.384eV) - 0.4013165E+00 ( 10.920eV) - 0.3907166E+00 ( 10.632eV) - 0.3610979E+00 ( 9.826eV) - 0.3535119E+00 ( 9.620eV) - 0.3403930E+00 ( 9.263eV) - 0.3260880E+00 ( 8.873eV) - 0.3210092E+00 ( 8.735eV) - 0.3185816E+00 ( 8.669eV) - 0.3150639E+00 ( 8.573eV) - 0.2976346E+00 ( 8.099eV) - 0.2720629E+00 ( 7.403eV) - 0.2331994E+00 ( 6.346eV) - 0.2113473E+00 ( 5.751eV) - 0.2031990E+00 ( 5.529eV) - 0.1824640E+00 ( 4.965eV) - 0.1818948E+00 ( 4.950eV) - 0.1681355E+00 ( 4.575eV) - 0.1553767E+00 ( 4.228eV) - -0.5775687E-01 ( -1.572eV) - -0.9378575E-01 ( -2.552eV) - -0.1157341E+00 ( -3.149eV) - -0.1300852E+00 ( -3.540eV) - -0.1375330E+00 ( -3.742eV) - -0.1424932E+00 ( -3.877eV) - -0.1748129E+00 ( -4.757eV) - -0.2276104E+00 ( -6.194eV) - -0.2530965E+00 ( -6.887eV) - -0.2834541E+00 ( -7.713eV) - -0.3118141E+00 ( -8.485eV) - -0.3985441E+00 ( -10.845eV) + 0.7044438E+00 ( 19.169eV) + 0.6125574E+00 ( 16.669eV) + 0.5774692E+00 ( 15.714eV) + 0.5620386E+00 ( 15.294eV) + 0.5567134E+00 ( 15.149eV) + 0.5477964E+00 ( 14.906eV) + 0.5422558E+00 ( 14.756eV) + 0.5422373E+00 ( 14.755eV) + 0.5280136E+00 ( 14.368eV) + 0.5132493E+00 ( 13.966eV) + 0.5053787E+00 ( 13.752eV) + 0.4953563E+00 ( 13.479eV) + 0.4714303E+00 ( 12.828eV) + 0.4645559E+00 ( 12.641eV) + 0.4626647E+00 ( 12.590eV) + 0.4299680E+00 ( 11.700eV) + 0.4262625E+00 ( 11.599eV) + 0.4184981E+00 ( 11.388eV) + 0.4014110E+00 ( 10.923eV) + 0.3886230E+00 ( 10.575eV) + 0.3600356E+00 ( 9.797eV) + 0.3531902E+00 ( 9.611eV) + 0.3400761E+00 ( 9.254eV) + 0.3271023E+00 ( 8.901eV) + 0.3200138E+00 ( 8.708eV) + 0.3193946E+00 ( 8.691eV) + 0.3153264E+00 ( 8.581eV) + 0.2979310E+00 ( 8.107eV) + 0.2730535E+00 ( 7.430eV) + 0.2340740E+00 ( 6.370eV) + 0.2116734E+00 ( 5.760eV) + 0.2027389E+00 ( 5.517eV) + 0.1850527E+00 ( 5.036eV) + 0.1809477E+00 ( 4.924eV) + 0.1664376E+00 ( 4.529eV) + 0.1521315E+00 ( 4.140eV) + -0.5943729E-01 ( -1.617eV) + -0.9342555E-01 ( -2.542eV) + -0.1135201E+00 ( -3.089eV) + -0.1281689E+00 ( -3.488eV) + -0.1373148E+00 ( -3.737eV) + -0.1431775E+00 ( -3.896eV) + -0.1754945E+00 ( -4.775eV) + -0.2284609E+00 ( -6.217eV) + -0.2534313E+00 ( -6.896eV) + -0.2838007E+00 ( -7.723eV) + -0.3140015E+00 ( -8.544eV) + -0.3996484E+00 ( -10.875eV) - Total PSPW energy : -0.2085163579E+03 + Total PSPW energy : -0.2085129161E+03 === Spin Contamination === @@ -68555,43 +72288,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309615E+01 - main loop : 0.112835E+02 - epilogue : 0.377450E-01 - total : 0.144174E+02 - cputime/step: 0.146539E+00 ( 77 evalulations, 32 linesearches) + prologue : 0.305568E+01 + main loop : 0.145000E+02 + epilogue : 0.370190E-01 + total : 0.175927E+02 + cputime/step: 0.152631E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.928626E-01 0.120601E-02 - dot products : 0.208333E+01 0.270563E-01 - geodesic : 0.192118E+01 0.249504E-01 - ffm_dgemm : 0.386162E+00 0.501509E-02 - fmf_dgemm : 0.152979E+01 0.198674E-01 - m_diagonalize : 0.379539E-01 0.492907E-03 + FFTs : 0.117590E+00 0.123779E-02 + dot products : 0.279427E+01 0.294134E-01 + geodesic : 0.258049E+01 0.271630E-01 + ffm_dgemm : 0.478628E+00 0.503819E-02 + fmf_dgemm : 0.197692E+01 0.208097E-01 + m_diagonalize : 0.477612E-01 0.502749E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272082E+00 0.353353E-02 - local pseudopotentials : 0.617981E-03 0.802573E-05 - non-local pseudopotentials : 0.269838E+01 0.350439E-01 - hartree potentials : 0.104451E-01 0.135651E-03 - ion-ion interaction : 0.118214E+01 0.153524E-01 - structure factors : 0.898807E-01 0.116728E-02 - phase factors : 0.538826E-04 0.699774E-06 - masking and packing : 0.380876E+00 0.494644E-02 - queue fft : 0.355463E+01 0.461641E-01 - queue fft (serial) : 0.195115E+01 0.253396E-01 - queue fft (message passing): 0.132479E+01 0.172050E-01 + exchange correlation : 0.334649E+00 0.352262E-02 + local pseudopotentials : 0.558138E-03 0.587514E-05 + non-local pseudopotentials : 0.360399E+01 0.379368E-01 + hartree potentials : 0.140474E-01 0.147867E-03 + ion-ion interaction : 0.147844E+01 0.155625E-01 + structure factors : 0.113908E+00 0.119903E-02 + phase factors : 0.629425E-04 0.662553E-06 + masking and packing : 0.411697E+00 0.433366E-02 + queue fft : 0.431045E+01 0.453732E-01 + queue fft (serial) : 0.237072E+01 0.249550E-01 + queue fft (message passing): 0.157328E+01 0.165608E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:44:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:08:29 2011 <<< Line search: - step= 0.90 grad=-9.2D-04 hess= 1.4D-02 energy= -208.516358 mode=bracket - new step= 0.03 predicted energy= -208.526794 + step= 0.50 grad=-1.3D-02 hess= 6.3D-02 energy= -208.512916 mode=bracket + new step= 0.10 predicted energy= -208.522910 **************************************************** * * * NWPW PSPW Calculation * @@ -68607,7 +72340,286 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:08:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995967222797 47.99999999999999 4.0327772026671482E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.332 0.697 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.901 beta= 97.793 gamma= 89.090 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64149138 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:08:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216891E+03 -0.52648E-04 0.12361E-01 + 20 -0.2085217848E+03 -0.78430E-06 0.23716E-05 + 30 -0.2085217864E+03 -0.20833E-07 0.30907E-07 + 40 -0.2085217865E+03 -0.77549E-09 0.10774E-08 + 50 -0.2085217865E+03 -0.60813E-09 0.29563E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:08:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217865E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2406649620E+02 ( 0.50139E+00/electron) + hartree energy : 0.4606792280E+02 ( 0.95975E+00/electron) + exc-corr energy : -0.5251147549E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019049143E+03 ( -0.96145E+01/ion) + + kinetic (planewave) : 0.1475099021E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1443848031E+03 ( -0.30080E+01/electron) + V_nl (planewave) : -0.3298418526E+01 ( -0.68717E-01/electron) + V_Coul (planewave) : 0.9213584560E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6789602991E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8368482668E+00 + + orbital energies: + 0.7060264E+00 ( 19.212eV) + 0.6122857E+00 ( 16.661eV) + 0.5782094E+00 ( 15.734eV) + 0.5624912E+00 ( 15.306eV) + 0.5561141E+00 ( 15.133eV) + 0.5492468E+00 ( 14.946eV) + 0.5404514E+00 ( 14.707eV) + 0.5401370E+00 ( 14.698eV) + 0.5255875E+00 ( 14.302eV) + 0.5146373E+00 ( 14.004eV) + 0.5045903E+00 ( 13.731eV) + 0.4960921E+00 ( 13.499eV) + 0.4738520E+00 ( 12.894eV) + 0.4625183E+00 ( 12.586eV) + 0.4609253E+00 ( 12.543eV) + 0.4290283E+00 ( 11.675eV) + 0.4239534E+00 ( 11.536eV) + 0.4180348E+00 ( 11.375eV) + 0.4017736E+00 ( 10.933eV) + 0.3867458E+00 ( 10.524eV) + 0.3586482E+00 ( 9.759eV) + 0.3527954E+00 ( 9.600eV) + 0.3399847E+00 ( 9.252eV) + 0.3275371E+00 ( 8.913eV) + 0.3196252E+00 ( 8.698eV) + 0.3191129E+00 ( 8.684eV) + 0.3141002E+00 ( 8.547eV) + 0.2971735E+00 ( 8.087eV) + 0.2714293E+00 ( 7.386eV) + 0.2347040E+00 ( 6.387eV) + 0.2112866E+00 ( 5.749eV) + 0.2019695E+00 ( 5.496eV) + 0.1848715E+00 ( 5.031eV) + 0.1817379E+00 ( 4.945eV) + 0.1636442E+00 ( 4.453eV) + 0.1497908E+00 ( 4.076eV) + -0.6283751E-01 ( -1.710eV) + -0.9305228E-01 ( -2.532eV) + -0.1136341E+00 ( -3.092eV) + -0.1266139E+00 ( -3.445eV) + -0.1377120E+00 ( -3.747eV) + -0.1426158E+00 ( -3.881eV) + -0.1766885E+00 ( -4.808eV) + -0.2294773E+00 ( -6.244eV) + -0.2513166E+00 ( -6.839eV) + -0.2869969E+00 ( -7.810eV) + -0.3164679E+00 ( -8.612eV) + -0.4004507E+00 ( -10.897eV) + + Total PSPW energy : -0.2085217865E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305877E+01 + main loop : 0.151771E+02 + epilogue : 0.359552E-01 + total : 0.182718E+02 + cputime/step: 0.161459E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116815E+00 0.124271E-02 + dot products : 0.299919E+01 0.319063E-01 + geodesic : 0.267851E+01 0.284948E-01 + ffm_dgemm : 0.488907E+00 0.520114E-02 + fmf_dgemm : 0.209702E+01 0.223088E-01 + m_diagonalize : 0.484827E-01 0.515773E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331171E+00 0.352309E-02 + local pseudopotentials : 0.580072E-03 0.617098E-05 + non-local pseudopotentials : 0.400730E+01 0.426308E-01 + hartree potentials : 0.147569E-01 0.156988E-03 + ion-ion interaction : 0.147851E+01 0.157288E-01 + structure factors : 0.117738E+00 0.125253E-02 + phase factors : 0.720024E-04 0.765983E-06 + masking and packing : 0.414347E+00 0.440795E-02 + queue fft : 0.439107E+01 0.467135E-01 + queue fft (serial) : 0.234335E+01 0.249292E-01 + queue fft (message passing): 0.167121E+01 0.177788E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:08:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:08:47 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -68692,20 +72704,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.329 0.696 9.628 > + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.331 0.690 9.629 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.904 beta= 97.774 gamma= 89.106 - omega= 709.9 + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.942 beta= 97.783 gamma= 89.094 + omega= 709.4 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64170147 + madelung= 1.64142092 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -68720,85 +72732,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:08:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085268037E+03 -0.30670E-05 0.37666E-03 - 20 -0.2085268092E+03 -0.45368E-07 0.23584E-06 - 30 -0.2085268093E+03 -0.16449E-08 0.88252E-08 - 40 -0.2085268093E+03 -0.82655E-09 0.36184E-10 + 10 -0.2085209055E+03 -0.17523E-05 0.45548E-03 + 20 -0.2085209086E+03 -0.26823E-07 0.73256E-07 + 30 -0.2085209087E+03 -0.76687E-09 0.10790E-08 + 40 -0.2085209087E+03 -0.56562E-09 0.28344E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:09:02 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085268093E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409649017E+02 ( 0.50201E+00/electron) - hartree energy : 0.4599098902E+02 ( 0.95815E+00/electron) - exc-corr energy : -0.5249166419E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020104169E+03 ( -0.96195E+01/ion) + total energy : -0.2085209087E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2405655696E+02 ( 0.50118E+00/electron) + hartree energy : 0.4605606882E+02 ( 0.95950E+00/electron) + exc-corr energy : -0.5251238360E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019062693E+03 ( -0.96146E+01/ion) - kinetic (planewave) : 0.1474054254E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441592434E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3261899184E+01 ( -0.67956E-01/electron) - V_Coul (planewave) : 0.9198197805E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6786977070E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365291502E+00 + kinetic (planewave) : 0.1475144879E+03 ( 0.30732E+01/electron) + V_local (planewave) : -0.1443726348E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3300177752E+01 ( -0.68754E-01/electron) + V_Coul (planewave) : 0.9211213764E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6789725605E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8369207167E+00 orbital energies: - 0.7045840E+00 ( 19.173eV) - 0.6092215E+00 ( 16.578eV) - 0.5775096E+00 ( 15.715eV) - 0.5605831E+00 ( 15.254eV) - 0.5546005E+00 ( 15.092eV) - 0.5457236E+00 ( 14.850eV) - 0.5416562E+00 ( 14.739eV) - 0.5412592E+00 ( 14.729eV) - 0.5275066E+00 ( 14.354eV) - 0.5140915E+00 ( 13.989eV) - 0.5043891E+00 ( 13.725eV) - 0.4940475E+00 ( 13.444eV) - 0.4723564E+00 ( 12.854eV) - 0.4640967E+00 ( 12.629eV) - 0.4633872E+00 ( 12.610eV) - 0.4314753E+00 ( 11.741eV) - 0.4241484E+00 ( 11.542eV) - 0.4177611E+00 ( 11.368eV) - 0.4009248E+00 ( 10.910eV) - 0.3900727E+00 ( 10.615eV) - 0.3604145E+00 ( 9.807eV) - 0.3534847E+00 ( 9.619eV) - 0.3401663E+00 ( 9.256eV) - 0.3257471E+00 ( 8.864eV) - 0.3209854E+00 ( 8.735eV) - 0.3185836E+00 ( 8.669eV) - 0.3147370E+00 ( 8.564eV) - 0.2972935E+00 ( 8.090eV) - 0.2717655E+00 ( 7.395eV) - 0.2333854E+00 ( 6.351eV) - 0.2113895E+00 ( 5.752eV) - 0.2029963E+00 ( 5.524eV) - 0.1824768E+00 ( 4.965eV) - 0.1819399E+00 ( 4.951eV) - 0.1676254E+00 ( 4.561eV) - 0.1546866E+00 ( 4.209eV) - -0.5812018E-01 ( -1.582eV) - -0.9420555E-01 ( -2.563eV) - -0.1154038E+00 ( -3.140eV) - -0.1301125E+00 ( -3.541eV) - -0.1376072E+00 ( -3.745eV) - -0.1425288E+00 ( -3.878eV) - -0.1748479E+00 ( -4.758eV) - -0.2279363E+00 ( -6.203eV) - -0.2528661E+00 ( -6.881eV) - -0.2837306E+00 ( -7.721eV) - -0.3127865E+00 ( -8.511eV) - -0.3986821E+00 ( -10.849eV) + 0.7063270E+00 ( 19.220eV) + 0.6122518E+00 ( 16.660eV) + 0.5783436E+00 ( 15.738eV) + 0.5626207E+00 ( 15.310eV) + 0.5560333E+00 ( 15.131eV) + 0.5495381E+00 ( 14.954eV) + 0.5401910E+00 ( 14.699eV) + 0.5397912E+00 ( 14.689eV) + 0.5251323E+00 ( 14.290eV) + 0.5149010E+00 ( 14.011eV) + 0.5044205E+00 ( 13.726eV) + 0.4962365E+00 ( 13.503eV) + 0.4744260E+00 ( 12.910eV) + 0.4620800E+00 ( 12.574eV) + 0.4606211E+00 ( 12.534eV) + 0.4287962E+00 ( 11.668eV) + 0.4235194E+00 ( 11.525eV) + 0.4179776E+00 ( 11.374eV) + 0.4018944E+00 ( 10.936eV) + 0.3864551E+00 ( 10.516eV) + 0.3583859E+00 ( 9.752eV) + 0.3527914E+00 ( 9.600eV) + 0.3399377E+00 ( 9.250eV) + 0.3276438E+00 ( 8.916eV) + 0.3195505E+00 ( 8.695eV) + 0.3190621E+00 ( 8.682eV) + 0.3138718E+00 ( 8.541eV) + 0.2970220E+00 ( 8.082eV) + 0.2711341E+00 ( 7.378eV) + 0.2348252E+00 ( 6.390eV) + 0.2111930E+00 ( 5.747eV) + 0.2018274E+00 ( 5.492eV) + 0.1848150E+00 ( 5.029eV) + 0.1818792E+00 ( 4.949eV) + 0.1631442E+00 ( 4.439eV) + 0.1493143E+00 ( 4.063eV) + -0.6350307E-01 ( -1.728eV) + -0.9296974E-01 ( -2.530eV) + -0.1136688E+00 ( -3.093eV) + -0.1263429E+00 ( -3.438eV) + -0.1378064E+00 ( -3.750eV) + -0.1425560E+00 ( -3.879eV) + -0.1769664E+00 ( -4.816eV) + -0.2296942E+00 ( -6.250eV) + -0.2509307E+00 ( -6.828eV) + -0.2876327E+00 ( -7.827eV) + -0.3169717E+00 ( -8.625eV) + -0.4006333E+00 ( -10.902eV) - Total PSPW energy : -0.2085268093E+03 + Total PSPW energy : -0.2085209087E+03 === Spin Contamination === @@ -68834,40 +72846,869 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307086E+01 - main loop : 0.108047E+02 - epilogue : 0.359890E-01 - total : 0.139115E+02 - cputime/step: 0.148009E+00 ( 73 evalulations, 32 linesearches) + prologue : 0.305087E+01 + main loop : 0.113985E+02 + epilogue : 0.375280E-01 + total : 0.144869E+02 + cputime/step: 0.160542E+00 ( 71 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.896740E-01 0.122841E-02 - dot products : 0.192915E+01 0.264268E-01 - geodesic : 0.187626E+01 0.257022E-01 - ffm_dgemm : 0.392191E+00 0.537248E-02 - fmf_dgemm : 0.152359E+01 0.208710E-01 - m_diagonalize : 0.381761E-01 0.522960E-03 + FFTs : 0.883720E-01 0.124468E-02 + dot products : 0.219767E+01 0.309531E-01 + geodesic : 0.206019E+01 0.290167E-01 + ffm_dgemm : 0.367526E+00 0.517643E-02 + fmf_dgemm : 0.156364E+01 0.220231E-01 + m_diagonalize : 0.366399E-01 0.516055E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258304E+00 0.353841E-02 - local pseudopotentials : 0.560045E-03 0.767185E-05 - non-local pseudopotentials : 0.248033E+01 0.339771E-01 - hartree potentials : 0.975990E-02 0.133697E-03 - ion-ion interaction : 0.118248E+01 0.161984E-01 - structure factors : 0.857604E-01 0.117480E-02 - phase factors : 0.648499E-04 0.888354E-06 - masking and packing : 0.375564E+00 0.514472E-02 - queue fft : 0.342947E+01 0.469790E-01 - queue fft (serial) : 0.186641E+01 0.255672E-01 - queue fft (message passing): 0.129411E+01 0.177275E-01 + exchange correlation : 0.250626E+00 0.352995E-02 + local pseudopotentials : 0.564098E-03 0.794505E-05 + non-local pseudopotentials : 0.289787E+01 0.408150E-01 + hartree potentials : 0.111003E-01 0.156342E-03 + ion-ion interaction : 0.118422E+01 0.166791E-01 + structure factors : 0.910037E-01 0.128174E-02 + phase factors : 0.650883E-04 0.916736E-06 + masking and packing : 0.315320E+00 0.444112E-02 + queue fft : 0.328818E+01 0.463124E-01 + queue fft (serial) : 0.177705E+01 0.250289E-01 + queue fft (message passing): 0.123256E+01 0.173601E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:44:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:09:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.330 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.969 beta= 97.777 gamma= 89.097 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64137411 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085241143E+03 -0.10355E-05 0.20714E-03 + 20 -0.2085241163E+03 -0.17303E-07 0.47062E-07 + 30 -0.2085241163E+03 -0.96131E-09 0.71705E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085241163E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2404969827E+02 ( 0.50104E+00/electron) + hartree energy : 0.4605245706E+02 ( 0.95943E+00/electron) + exc-corr energy : -0.5251382903E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019067167E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1475300136E+03 ( 0.30735E+01/electron) + V_local (planewave) : -0.1443763881E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3309653128E+01 ( -0.68951E-01/electron) + V_Coul (planewave) : 0.9210491413E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6789918823E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8369843689E+00 + + orbital energies: + 0.7065224E+00 ( 19.226eV) + 0.6121271E+00 ( 16.657eV) + 0.5784253E+00 ( 15.740eV) + 0.5627306E+00 ( 15.313eV) + 0.5560478E+00 ( 15.131eV) + 0.5496579E+00 ( 14.957eV) + 0.5399363E+00 ( 14.693eV) + 0.5395808E+00 ( 14.683eV) + 0.5248638E+00 ( 14.282eV) + 0.5150245E+00 ( 14.015eV) + 0.5043589E+00 ( 13.724eV) + 0.4963067E+00 ( 13.505eV) + 0.4748463E+00 ( 12.921eV) + 0.4617749E+00 ( 12.566eV) + 0.4604877E+00 ( 12.531eV) + 0.4286855E+00 ( 11.665eV) + 0.4232530E+00 ( 11.517eV) + 0.4178631E+00 ( 11.371eV) + 0.4019846E+00 ( 10.939eV) + 0.3861995E+00 ( 10.509eV) + 0.3579984E+00 ( 9.742eV) + 0.3527785E+00 ( 9.600eV) + 0.3399101E+00 ( 9.249eV) + 0.3276879E+00 ( 8.917eV) + 0.3195296E+00 ( 8.695eV) + 0.3190622E+00 ( 8.682eV) + 0.3137184E+00 ( 8.537eV) + 0.2969662E+00 ( 8.081eV) + 0.2709457E+00 ( 7.373eV) + 0.2348525E+00 ( 6.391eV) + 0.2111287E+00 ( 5.745eV) + 0.2016890E+00 ( 5.488eV) + 0.1847194E+00 ( 5.027eV) + 0.1819136E+00 ( 4.950eV) + 0.1627077E+00 ( 4.428eV) + 0.1490243E+00 ( 4.055eV) + -0.6389771E-01 ( -1.739eV) + -0.9286277E-01 ( -2.527eV) + -0.1136511E+00 ( -3.093eV) + -0.1261566E+00 ( -3.433eV) + -0.1378200E+00 ( -3.750eV) + -0.1424831E+00 ( -3.877eV) + -0.1770943E+00 ( -4.819eV) + -0.2297997E+00 ( -6.253eV) + -0.2506630E+00 ( -6.821eV) + -0.2880181E+00 ( -7.837eV) + -0.3172865E+00 ( -8.634eV) + -0.4007270E+00 ( -10.904eV) + + Total PSPW energy : -0.2085241163E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304787E+01 + main loop : 0.103472E+02 + epilogue : 0.362041E-01 + total : 0.134313E+02 + cputime/step: 0.159188E+00 ( 65 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.813656E-01 0.125178E-02 + dot products : 0.202971E+01 0.312263E-01 + geodesic : 0.195092E+01 0.300141E-01 + ffm_dgemm : 0.346735E+00 0.533438E-02 + fmf_dgemm : 0.148466E+01 0.228409E-01 + m_diagonalize : 0.348530E-01 0.536200E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.229076E+00 0.352424E-02 + local pseudopotentials : 0.579119E-03 0.890952E-05 + non-local pseudopotentials : 0.262734E+01 0.404207E-01 + hartree potentials : 0.107715E-01 0.165716E-03 + ion-ion interaction : 0.887411E+00 0.136525E-01 + structure factors : 0.743153E-01 0.114331E-02 + phase factors : 0.650883E-04 0.100136E-05 + masking and packing : 0.294612E+00 0.453249E-02 + queue fft : 0.304831E+01 0.468971E-01 + queue fft (serial) : 0.163544E+01 0.251607E-01 + queue fft (message passing): 0.115077E+01 0.177042E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.329 0.680 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.967 c= 9.745 + alpha= 85.996 beta= 97.771 gamma= 89.100 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132741 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085254802E+03 -0.95760E-06 0.20376E-03 + 20 -0.2085254819E+03 -0.14339E-07 0.41183E-07 + 30 -0.2085254819E+03 -0.81367E-09 0.51584E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085254819E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2404277566E+02 ( 0.50089E+00/electron) + hartree energy : 0.4604717161E+02 ( 0.95932E+00/electron) + exc-corr energy : -0.5251486410E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2019067988E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1475396479E+03 ( 0.30737E+01/electron) + V_local (planewave) : -0.1443752371E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3315401409E+01 ( -0.69071E-01/electron) + V_Coul (planewave) : 0.9209434321E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6790057695E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8370419341E+00 + + orbital energies: + 0.7067278E+00 ( 19.231eV) + 0.6121243E+00 ( 16.657eV) + 0.5784128E+00 ( 15.740eV) + 0.5628237E+00 ( 15.315eV) + 0.5559782E+00 ( 15.129eV) + 0.5498669E+00 ( 14.963eV) + 0.5396934E+00 ( 14.686eV) + 0.5393034E+00 ( 14.675eV) + 0.5245152E+00 ( 14.273eV) + 0.5152117E+00 ( 14.020eV) + 0.5042545E+00 ( 13.722eV) + 0.4964223E+00 ( 13.508eV) + 0.4752248E+00 ( 12.932eV) + 0.4614538E+00 ( 12.557eV) + 0.4602939E+00 ( 12.525eV) + 0.4284850E+00 ( 11.660eV) + 0.4229448E+00 ( 11.509eV) + 0.4178004E+00 ( 11.369eV) + 0.4020827E+00 ( 10.941eV) + 0.3860111E+00 ( 10.504eV) + 0.3577910E+00 ( 9.736eV) + 0.3527668E+00 ( 9.599eV) + 0.3398894E+00 ( 9.249eV) + 0.3277372E+00 ( 8.918eV) + 0.3194781E+00 ( 8.694eV) + 0.3190355E+00 ( 8.681eV) + 0.3135462E+00 ( 8.532eV) + 0.2968772E+00 ( 8.079eV) + 0.2707175E+00 ( 7.367eV) + 0.2349455E+00 ( 6.393eV) + 0.2110433E+00 ( 5.743eV) + 0.2015926E+00 ( 5.486eV) + 0.1846853E+00 ( 5.026eV) + 0.1820165E+00 ( 4.953eV) + 0.1623792E+00 ( 4.419eV) + 0.1487186E+00 ( 4.047eV) + -0.6431371E-01 ( -1.750eV) + -0.9277840E-01 ( -2.525eV) + -0.1136479E+00 ( -3.093eV) + -0.1259593E+00 ( -3.428eV) + -0.1378613E+00 ( -3.751eV) + -0.1424315E+00 ( -3.876eV) + -0.1772711E+00 ( -4.824eV) + -0.2299331E+00 ( -6.257eV) + -0.2503881E+00 ( -6.813eV) + -0.2884312E+00 ( -7.849eV) + -0.3176091E+00 ( -8.643eV) + -0.4008385E+00 ( -10.907eV) + + Total PSPW energy : -0.2085254819E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307036E+01 + main loop : 0.101350E+02 + epilogue : 0.376370E-01 + total : 0.132430E+02 + cputime/step: 0.160874E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.793293E-01 0.125919E-02 + dot products : 0.201053E+01 0.319132E-01 + geodesic : 0.193721E+01 0.307494E-01 + ffm_dgemm : 0.332571E+00 0.527891E-02 + fmf_dgemm : 0.146184E+01 0.232038E-01 + m_diagonalize : 0.337541E-01 0.535780E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222097E+00 0.352535E-02 + local pseudopotentials : 0.572205E-03 0.908261E-05 + non-local pseudopotentials : 0.260222E+01 0.413051E-01 + hartree potentials : 0.986528E-02 0.156592E-03 + ion-ion interaction : 0.887889E+00 0.140935E-01 + structure factors : 0.737934E-01 0.117132E-02 + phase factors : 0.720024E-04 0.114290E-05 + masking and packing : 0.287387E+00 0.456169E-02 + queue fft : 0.295392E+01 0.468876E-01 + queue fft (serial) : 0.159146E+01 0.252613E-01 + queue fft (message passing): 0.111034E+01 0.176244E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995598989632 48.00000000000001 4.4010103678715495E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.104 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.325 0.667 9.631 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.041 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.968 c= 9.745 + alpha= 86.077 beta= 97.753 gamma= 89.109 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64118808 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085218555E+03 -0.78837E-05 0.18623E-02 + 20 -0.2085218697E+03 -0.11701E-06 0.33110E-06 + 30 -0.2085218699E+03 -0.30459E-08 0.64039E-08 + 40 -0.2085218699E+03 -0.74115E-09 0.10259E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085218699E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2402389880E+02 ( 0.50050E+00/electron) + hartree energy : 0.4602727104E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5251666391E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2019048473E+03 ( -0.96145E+01/ion) + + kinetic (planewave) : 0.1475476572E+03 ( 0.30739E+01/electron) + V_local (planewave) : -0.1443577450E+03 ( -0.30075E+01/electron) + V_nl (planewave) : -0.3317541970E+01 ( -0.69115E-01/electron) + V_Coul (planewave) : 0.9205454208E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6790301354E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8371787174E+00 + + orbital energies: + 0.7072906E+00 ( 19.247eV) + 0.6120196E+00 ( 16.654eV) + 0.5788760E+00 ( 15.752eV) + 0.5630455E+00 ( 15.321eV) + 0.5558272E+00 ( 15.125eV) + 0.5507317E+00 ( 14.986eV) + 0.5393945E+00 ( 14.678eV) + 0.5382207E+00 ( 14.646eV) + 0.5234631E+00 ( 14.244eV) + 0.5158502E+00 ( 14.037eV) + 0.5038817E+00 ( 13.711eV) + 0.4967008E+00 ( 13.516eV) + 0.4767146E+00 ( 12.972eV) + 0.4608218E+00 ( 12.540eV) + 0.4595574E+00 ( 12.505eV) + 0.4279135E+00 ( 11.644eV) + 0.4220311E+00 ( 11.484eV) + 0.4176146E+00 ( 11.364eV) + 0.4023035E+00 ( 10.947eV) + 0.3852989E+00 ( 10.485eV) + 0.3571099E+00 ( 9.718eV) + 0.3527228E+00 ( 9.598eV) + 0.3398342E+00 ( 9.247eV) + 0.3280643E+00 ( 8.927eV) + 0.3192772E+00 ( 8.688eV) + 0.3190258E+00 ( 8.681eV) + 0.3131487E+00 ( 8.521eV) + 0.2967183E+00 ( 8.074eV) + 0.2700896E+00 ( 7.350eV) + 0.2352330E+00 ( 6.401eV) + 0.2108945E+00 ( 5.739eV) + 0.2013339E+00 ( 5.479eV) + 0.1845588E+00 ( 5.022eV) + 0.1823716E+00 ( 4.963eV) + 0.1613069E+00 ( 4.389eV) + 0.1478871E+00 ( 4.024eV) + -0.6560293E-01 ( -1.785eV) + -0.9272333E-01 ( -2.523eV) + -0.1136699E+00 ( -3.093eV) + -0.1255078E+00 ( -3.415eV) + -0.1379932E+00 ( -3.755eV) + -0.1424187E+00 ( -3.875eV) + -0.1777937E+00 ( -4.838eV) + -0.2303680E+00 ( -6.269eV) + -0.2496645E+00 ( -6.794eV) + -0.2896805E+00 ( -7.883eV) + -0.3185708E+00 ( -8.669eV) + -0.4011906E+00 ( -10.917eV) + + Total PSPW energy : -0.2085218699E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307951E+01 + main loop : 0.123297E+02 + epilogue : 0.387330E-01 + total : 0.154480E+02 + cputime/step: 0.160126E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.982642E-01 0.127616E-02 + dot products : 0.236116E+01 0.306644E-01 + geodesic : 0.224934E+01 0.292122E-01 + ffm_dgemm : 0.407182E+00 0.528808E-02 + fmf_dgemm : 0.178559E+01 0.231895E-01 + m_diagonalize : 0.401604E-01 0.521564E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271198E+00 0.352205E-02 + local pseudopotentials : 0.616074E-03 0.800096E-05 + non-local pseudopotentials : 0.314504E+01 0.408446E-01 + hartree potentials : 0.120230E-01 0.156142E-03 + ion-ion interaction : 0.118595E+01 0.154020E-01 + structure factors : 0.928707E-01 0.120611E-02 + phase factors : 0.669956E-04 0.870073E-06 + masking and packing : 0.353101E+00 0.458573E-02 + queue fft : 0.361843E+01 0.469926E-01 + queue fft (serial) : 0.195359E+01 0.253713E-01 + queue fft (message passing): 0.135702E+01 0.176236E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:44 2011 <<< +warning: line search wanted E= -208.522910 found E= -208.521786 Flipped sign to alpha=-0.08 -------- Step 59 @@ -68881,44 +73722,1050 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00638927 5.48539532 3.04630361 - 2 Si 14.0000 4.38622658 6.28384810 6.58218593 - 3 Si 14.0000 1.98652537 9.99927828 3.33697254 - 4 Si 14.0000 3.40609047 1.76996514 6.29151700 + 1 Si 14.0000 1.00183250 5.47016375 3.01792891 + 2 Si 14.0000 4.38721564 6.28320312 6.61177921 + 3 Si 14.0000 1.97861894 10.00279487 3.34860767 + 4 Si 14.0000 3.41042920 1.75057200 6.28110045 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28649833 9.13055999 8.75734406 - 7 Mg 12.0000 4.10611752 2.63868342 0.87114547 - 8 O 8.0000 0.11670326 8.30289988 1.66278881 - 9 O 8.0000 5.27591259 3.46634354 7.96570072 - 10 O 8.0000 3.49669951 7.25357136 3.48210273 - 11 O 8.0000 1.89591633 4.51567206 6.14638681 - 12 O 8.0000 0.63767490 5.79976033 9.56560219 - 13 O 8.0000 4.75494094 5.96948309 0.06288734 - 14 O 8.0000 1.27935421 2.09002607 2.33140243 - 15 O 8.0000 4.11326163 9.67921735 7.29708711 - 16 O 8.0000 4.62645839 11.28882519 3.59617628 - 17 O 8.0000 0.76615746 0.48041823 6.03231325 - 18 O 8.0000 0.14222823 7.70339643 5.65023026 - 19 O 8.0000 5.25038761 4.06584699 3.97825927 - 20 H 1.0000 5.60370630 9.22945041 4.86837034 - 21 H 1.0000 -0.21109046 2.53979300 4.76011920 + 6 Mg 12.0000 1.30445458 9.12350020 8.76880773 + 7 Mg 12.0000 4.08459356 2.62986667 0.86090039 + 8 O 8.0000 0.11346391 8.29355157 1.67728160 + 9 O 8.0000 5.27558423 3.45981529 7.95242653 + 10 O 8.0000 3.45363250 7.27437638 3.50559186 + 11 O 8.0000 1.93541564 4.47899048 6.12411626 + 12 O 8.0000 0.63587094 5.79789660 9.56744254 + 13 O 8.0000 4.75317719 5.95547027 0.06226558 + 14 O 8.0000 1.28842862 2.06489361 2.35560432 + 15 O 8.0000 4.10061952 9.68847326 7.27410380 + 16 O 8.0000 4.61708231 11.29844006 3.58670447 + 17 O 8.0000 0.77196583 0.45492680 6.04300365 + 18 O 8.0000 0.16955427 7.69889897 5.67096478 + 19 O 8.0000 5.21949387 4.05446790 3.95874334 + 20 H 1.0000 5.66157107 9.13994445 4.88104943 + 21 H 1.0000 -0.27252294 2.61342242 4.74865869 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.329 0.696 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.904 beta= 97.774 gamma= 89.106 - omega= 709.9 + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.329 0.680 9.630 > + a= 6.718 b= 10.967 c= 9.745 + alpha= 85.996 beta= 97.771 gamma= 89.100 + omega= 709.5 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995450320343 48.00000000000000 4.5496796566624198E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.329 0.680 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.967 c= 9.745 + alpha= 85.996 beta= 97.771 gamma= 89.100 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132741 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085254673E+03 -0.79064E-05 0.18638E-02 + 20 -0.2085254817E+03 -0.11588E-06 0.33632E-06 + 30 -0.2085254819E+03 -0.30059E-08 0.63759E-08 + 40 -0.2085254819E+03 -0.85750E-09 0.10055E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085254819E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2404279935E+02 ( 0.50089E+00/electron) + hartree energy : 0.4604719490E+02 ( 0.95932E+00/electron) + exc-corr energy : -0.5251486365E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2019067988E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1475396121E+03 ( 0.30737E+01/electron) + V_local (planewave) : -0.1443752899E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3315336535E+01 ( -0.69070E-01/electron) + V_Coul (planewave) : 0.9209438980E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6790057610E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8370417341E+00 + + orbital energies: + 0.7067255E+00 ( 19.231eV) + 0.6121241E+00 ( 16.657eV) + 0.5784128E+00 ( 15.740eV) + 0.5628234E+00 ( 15.315eV) + 0.5559780E+00 ( 15.129eV) + 0.5498667E+00 ( 14.963eV) + 0.5396940E+00 ( 14.686eV) + 0.5393036E+00 ( 14.675eV) + 0.5245160E+00 ( 14.273eV) + 0.5152115E+00 ( 14.020eV) + 0.5042551E+00 ( 13.722eV) + 0.4964222E+00 ( 13.508eV) + 0.4752247E+00 ( 12.932eV) + 0.4614542E+00 ( 12.557eV) + 0.4602944E+00 ( 12.525eV) + 0.4284853E+00 ( 11.660eV) + 0.4229449E+00 ( 11.509eV) + 0.4178008E+00 ( 11.369eV) + 0.4020827E+00 ( 10.941eV) + 0.3860119E+00 ( 10.504eV) + 0.3577913E+00 ( 9.736eV) + 0.3527670E+00 ( 9.599eV) + 0.3398897E+00 ( 9.249eV) + 0.3277371E+00 ( 8.918eV) + 0.3194786E+00 ( 8.694eV) + 0.3190355E+00 ( 8.681eV) + 0.3135468E+00 ( 8.532eV) + 0.2968777E+00 ( 8.079eV) + 0.2707174E+00 ( 7.367eV) + 0.2349454E+00 ( 6.393eV) + 0.2110438E+00 ( 5.743eV) + 0.2015933E+00 ( 5.486eV) + 0.1846854E+00 ( 5.026eV) + 0.1820169E+00 ( 4.953eV) + 0.1623803E+00 ( 4.419eV) + 0.1487200E+00 ( 4.047eV) + -0.6431211E-01 ( -1.750eV) + -0.9277833E-01 ( -2.525eV) + -0.1136477E+00 ( -3.093eV) + -0.1259595E+00 ( -3.428eV) + -0.1378611E+00 ( -3.751eV) + -0.1424311E+00 ( -3.876eV) + -0.1772710E+00 ( -4.824eV) + -0.2299330E+00 ( -6.257eV) + -0.2503880E+00 ( -6.813eV) + -0.2884308E+00 ( -7.849eV) + -0.3176077E+00 ( -8.643eV) + -0.4008378E+00 ( -10.907eV) + + Total PSPW energy : -0.2085254819E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00378 0.00155 0.01321 ) + 2 Si ( 0.00378 -0.00155 -0.01321 ) + 3 Si ( 0.00278 0.00066 -0.00139 ) + 4 Si ( -0.00278 -0.00066 0.00139 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00626 -0.00051 -0.00007 ) + 7 Mg ( 0.00626 0.00051 0.00007 ) + 8 O ( -0.00137 0.01053 -0.01211 ) + 9 O ( 0.00137 -0.01053 0.01211 ) + 10 O ( 0.00675 -0.02169 0.00148 ) + 11 O ( -0.00675 0.02169 -0.00148 ) + 12 O ( -0.00264 -0.01023 -0.01251 ) + 13 O ( 0.00264 0.01023 0.01251 ) + 14 O ( -0.00842 0.01518 -0.01456 ) + 15 O ( 0.00842 -0.01518 0.01456 ) + 16 O ( 0.00214 -0.01231 0.00589 ) + 17 O ( -0.00214 0.01231 -0.00589 ) + 18 O ( -0.00699 -0.02740 -0.00606 ) + 19 O ( 0.00699 0.02740 0.00606 ) + 20 H ( -0.00469 0.00583 0.00245 ) + 21 H ( 0.00469 -0.00583 -0.00245 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.760175E-01 + |F|/nion = 0.361988E-02 + max|Fatom|= 0.289243E-01 ( 1.487eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00428 -0.00690 0.01283 ) + ( -0.01367 0.00139 -0.01837 ) + ( 0.01828 -0.01627 -0.00055 ) + =================================================== + |S| = 0.36827E-01 + pressure = -.115E-02 au + = -.337E+00 Mbar + = -.337E+02 GPa + = -.333E+06 atm + + + dE/da = -0.00450 + dE/db = 0.00139 + dE/dc = -0.00357 + dE/dalpha = 0.18016 + dE/dbeta = -0.12317 + dE/dgamma = 0.10029 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305650E+01 + main loop : 0.179336E+02 + epilogue : 0.397260E-01 + total : 0.210298E+02 + cputime/step: 0.229918E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.124633E+00 0.159786E-02 + dot products : 0.309880E+01 0.397282E-01 + geodesic : 0.235847E+01 0.302368E-01 + ffm_dgemm : 0.417693E+00 0.535504E-02 + fmf_dgemm : 0.185001E+01 0.237181E-01 + m_diagonalize : 0.405605E-01 0.520006E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274958E+00 0.352510E-02 + local pseudopotentials : 0.435710E-02 0.558603E-04 + non-local pseudopotentials : 0.407887E+01 0.522932E-01 + hartree potentials : 0.126767E-01 0.162522E-03 + ion-ion interaction : 0.213344E+01 0.273518E-01 + structure factors : 0.115204E+00 0.147697E-02 + phase factors : 0.767708E-04 0.984241E-06 + masking and packing : 0.376051E+00 0.482117E-02 + queue fft : 0.375161E+01 0.480975E-01 + queue fft (serial) : 0.197011E+01 0.252578E-01 + queue fft (message passing): 0.144956E+01 0.185842E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:05 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 59 -208.52548193 -3.2D-03 0.30054 0.09792 0.00023 0.00080 3709.8 + ok ok + + Forcing step in negative mode 1 eval=-1.4D+02 grad= 3.5D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-1.9D+01 grad= 1.5D-01 step=-9.0D-03 + Restricting large step in mode 3 eval= 7.1D-01 step=-7.5D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.27 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974203258249 48.00000000000001 2.5796741751094032E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.111 0.000 > + a2=< 0.000 10.979 0.000 > + a3=< -1.343 0.738 9.623 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.009 0.572 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.979 c= 9.745 + alpha= 85.654 beta= 97.847 gamma= 89.056 + omega= 709.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64112239 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2083748854E+03 -0.45272E-02 0.11386E+01 + - 10 steepest descent iterations performed + 20 -0.2083833576E+03 -0.53967E-04 0.23057E-03 + 30 -0.2083834905E+03 -0.11814E-05 0.48788E-05 + 40 -0.2083834939E+03 -0.44566E-07 0.91333E-07 + 50 -0.2083834940E+03 -0.17732E-08 0.27384E-08 + 60 -0.2083834940E+03 -0.70975E-09 0.49511E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2083834940E+03 ( -0.99230E+01/ion) + total orbital energy: 0.2435569668E+02 ( 0.50741E+00/electron) + hartree energy : 0.4754715094E+02 ( 0.99057E+00/electron) + exc-corr energy : -0.5247034698E+02 ( -0.10931E+01/electron) + ion-ion energy : -0.2005627623E+03 ( -0.95506E+01/ion) + + kinetic (planewave) : 0.1473268467E+03 ( 0.30693E+01/electron) + V_local (planewave) : -0.1471539621E+03 ( -0.30657E+01/electron) + V_nl (planewave) : -0.3070420254E+01 ( -0.63967E-01/electron) + V_Coul (planewave) : 0.9509430188E+02 ( 0.19811E+01/electron) + V_xc. (planewave) : -0.6784106961E+02 ( -0.14134E+01/electron) + Virial Coefficient : -0.8346825631E+00 + + orbital energies: + 0.6895524E+00 ( 18.764eV) + 0.6336347E+00 ( 17.242eV) + 0.5775480E+00 ( 15.716eV) + 0.5723431E+00 ( 15.574eV) + 0.5705766E+00 ( 15.526eV) + 0.5538620E+00 ( 15.071eV) + 0.5501437E+00 ( 14.970eV) + 0.5445546E+00 ( 14.818eV) + 0.5310140E+00 ( 14.450eV) + 0.5139196E+00 ( 13.985eV) + 0.5020174E+00 ( 13.661eV) + 0.4938039E+00 ( 13.437eV) + 0.4875737E+00 ( 13.268eV) + 0.4690703E+00 ( 12.764eV) + 0.4449585E+00 ( 12.108eV) + 0.4444097E+00 ( 12.093eV) + 0.4174353E+00 ( 11.359eV) + 0.4127054E+00 ( 11.230eV) + 0.4023909E+00 ( 10.950eV) + 0.3910696E+00 ( 10.642eV) + 0.3627938E+00 ( 9.872eV) + 0.3583155E+00 ( 9.750eV) + 0.3429121E+00 ( 9.331eV) + 0.3229787E+00 ( 8.789eV) + 0.3203464E+00 ( 8.717eV) + 0.3201560E+00 ( 8.712eV) + 0.3181465E+00 ( 8.657eV) + 0.3044846E+00 ( 8.286eV) + 0.2810565E+00 ( 7.648eV) + 0.2283928E+00 ( 6.215eV) + 0.2143037E+00 ( 5.832eV) + 0.2045691E+00 ( 5.567eV) + 0.1856162E+00 ( 5.051eV) + 0.1803388E+00 ( 4.907eV) + 0.1718126E+00 ( 4.675eV) + 0.1651157E+00 ( 4.493eV) + -0.3058984E-01 ( -0.832eV) + -0.9485947E-01 ( -2.581eV) + -0.1117770E+00 ( -3.042eV) + -0.1342382E+00 ( -3.653eV) + -0.1408013E+00 ( -3.831eV) + -0.1598078E+00 ( -4.349eV) + -0.1692743E+00 ( -4.606eV) + -0.2270772E+00 ( -6.179eV) + -0.2604231E+00 ( -7.087eV) + -0.2721736E+00 ( -7.406eV) + -0.3050619E+00 ( -8.301eV) + -0.3999902E+00 ( -10.884eV) + + Total PSPW energy : -0.2083834940E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306905E+01 + main loop : 0.217470E+02 + epilogue : 0.385170E-01 + total : 0.248545E+02 + cputime/step: 0.167284E+00 ( 130 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.162877E+00 0.125290E-02 + dot products : 0.488179E+01 0.375522E-01 + geodesic : 0.360954E+01 0.277657E-01 + ffm_dgemm : 0.781996E+00 0.601535E-02 + fmf_dgemm : 0.279578E+01 0.215060E-01 + m_diagonalize : 0.633812E-01 0.487548E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.457357E+00 0.351813E-02 + local pseudopotentials : 0.560045E-03 0.430804E-05 + non-local pseudopotentials : 0.612843E+01 0.471418E-01 + hartree potentials : 0.198076E-01 0.152366E-03 + ion-ion interaction : 0.177482E+01 0.136525E-01 + structure factors : 0.158545E+00 0.121957E-02 + phase factors : 0.622272E-04 0.478671E-06 + masking and packing : 0.607402E+00 0.467232E-02 + queue fft : 0.633071E+01 0.486978E-01 + queue fft (serial) : 0.329195E+01 0.253227E-01 + queue fft (message passing): 0.248842E+01 0.191417E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:30 2011 <<< + Line search: + step= 0.24 grad=-1.8D-01 hess= 3.2D+00 energy= -208.383494 mode=bracket + new step= 0.03 predicted energy= -208.528049 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996112337676 48.00000000000000 3.8876623236205887E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.956 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64130225 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085200742E+03 -0.35664E-02 0.89997E+00 + - 10 steepest descent iterations performed + 20 -0.2085264650E+03 -0.35304E-04 0.15585E-03 + 30 -0.2085265481E+03 -0.77291E-06 0.26590E-05 + 40 -0.2085265504E+03 -0.29207E-07 0.59985E-07 + 50 -0.2085265505E+03 -0.18756E-08 0.21440E-08 + 60 -0.2085265505E+03 -0.72869E-09 0.52334E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085265505E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408517284E+02 ( 0.50177E+00/electron) + hartree energy : 0.4612448540E+02 ( 0.96093E+00/electron) + exc-corr energy : -0.5250627911E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018701212E+03 ( -0.96129E+01/ion) + + kinetic (planewave) : 0.1474920519E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444736977E+03 ( -0.30099E+01/electron) + V_nl (planewave) : -0.3292989747E+01 ( -0.68604E-01/electron) + V_Coul (planewave) : 0.9224897080E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6788916237E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367018931E+00 + + orbital energies: + 0.7049252E+00 ( 19.182eV) + 0.6123908E+00 ( 16.664eV) + 0.5773380E+00 ( 15.710eV) + 0.5622222E+00 ( 15.299eV) + 0.5564302E+00 ( 15.141eV) + 0.5473332E+00 ( 14.894eV) + 0.5411476E+00 ( 14.725eV) + 0.5411044E+00 ( 14.724eV) + 0.5269160E+00 ( 14.338eV) + 0.5131730E+00 ( 13.964eV) + 0.5051138E+00 ( 13.745eV) + 0.4961771E+00 ( 13.502eV) + 0.4715515E+00 ( 12.832eV) + 0.4638851E+00 ( 12.623eV) + 0.4618956E+00 ( 12.569eV) + 0.4289398E+00 ( 11.672eV) + 0.4252576E+00 ( 11.572eV) + 0.4176378E+00 ( 11.365eV) + 0.4017853E+00 ( 10.933eV) + 0.3869603E+00 ( 10.530eV) + 0.3592266E+00 ( 9.775eV) + 0.3531375E+00 ( 9.609eV) + 0.3401228E+00 ( 9.255eV) + 0.3267365E+00 ( 8.891eV) + 0.3202611E+00 ( 8.715eV) + 0.3194062E+00 ( 8.692eV) + 0.3148288E+00 ( 8.567eV) + 0.2979559E+00 ( 8.108eV) + 0.2723037E+00 ( 7.410eV) + 0.2339953E+00 ( 6.367eV) + 0.2115295E+00 ( 5.756eV) + 0.2020209E+00 ( 5.497eV) + 0.1850910E+00 ( 5.037eV) + 0.1810161E+00 ( 4.926eV) + 0.1649302E+00 ( 4.488eV) + 0.1509942E+00 ( 4.109eV) + -0.6038974E-01 ( -1.643eV) + -0.9355911E-01 ( -2.546eV) + -0.1138859E+00 ( -3.099eV) + -0.1273872E+00 ( -3.466eV) + -0.1377178E+00 ( -3.748eV) + -0.1425676E+00 ( -3.879eV) + -0.1758187E+00 ( -4.784eV) + -0.2289666E+00 ( -6.231eV) + -0.2528834E+00 ( -6.881eV) + -0.2846903E+00 ( -7.747eV) + -0.3152661E+00 ( -8.579eV) + -0.4000216E+00 ( -10.885eV) + + Total PSPW energy : -0.2085265505E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306842E+01 + main loop : 0.202182E+02 + epilogue : 0.375690E-01 + total : 0.233242E+02 + cputime/step: 0.154338E+00 ( 131 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.160808E+00 0.122754E-02 + dot products : 0.408918E+01 0.312151E-01 + geodesic : 0.346512E+01 0.264513E-01 + ffm_dgemm : 0.758639E+00 0.579113E-02 + fmf_dgemm : 0.274031E+01 0.209184E-01 + m_diagonalize : 0.629356E-01 0.480424E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.461279E+00 0.352121E-02 + local pseudopotentials : 0.607014E-03 0.463369E-05 + non-local pseudopotentials : 0.522576E+01 0.398913E-01 + hartree potentials : 0.191839E-01 0.146442E-03 + ion-ion interaction : 0.177511E+01 0.135505E-01 + structure factors : 0.149729E+00 0.114297E-02 + phase factors : 0.762939E-04 0.582397E-06 + masking and packing : 0.579295E+00 0.442210E-02 + queue fft : 0.612494E+01 0.467552E-01 + queue fft (serial) : 0.329953E+01 0.251872E-01 + queue fft (message passing): 0.230204E+01 0.175728E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:53 2011 <<< + + -------- + Step 60 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99475017 5.47627621 3.02416877 + 2 Si 14.0000 4.39251037 6.28584515 6.60482723 + 3 Si 14.0000 1.98011475 10.00122106 3.34824826 + 4 Si 14.0000 3.40714578 1.76090030 6.28074773 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29659166 9.12912323 8.76345486 + 7 Mg 12.0000 4.09066888 2.63299813 0.86554114 + 8 O 8.0000 0.10943024 8.30205038 1.66842732 + 9 O 8.0000 5.27783029 3.46007098 7.96056867 + 10 O 8.0000 3.45875394 7.24625170 3.50337220 + 11 O 8.0000 1.92850659 4.51586966 6.12562380 + 12 O 8.0000 0.63535467 5.80539283 9.55840469 + 13 O 8.0000 4.75190587 5.95672853 0.07059130 + 14 O 8.0000 1.28141627 2.09269211 2.34716233 + 15 O 8.0000 4.10584427 9.66942925 7.28183367 + 16 O 8.0000 4.61373855 0.33844245 3.58843252 + 17 O 8.0000 0.77352198 11.42367891 6.04056348 + 18 O 8.0000 0.16620527 7.68383137 5.66690081 + 19 O 8.0000 5.22105526 4.07828999 3.96209519 + 20 H 1.0000 5.64032723 9.16803714 4.87722761 + 21 H 1.0000 -0.25306669 2.59408422 4.75176838 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.687 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.956 beta= 97.780 gamma= 89.095 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -68958,7 +74805,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:10:53 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -69018,20 +74865,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.329 0.696 9.628 > + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.687 9.629 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.904 beta= 97.774 gamma= 89.106 - omega= 709.9 + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.956 beta= 97.780 gamma= 89.095 + omega= 709.5 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64170147 + madelung= 1.64130225 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -69046,82 +74893,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:10:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085268093E+03 -0.33560E-09 0.40244E-12 + 10 -0.2085265505E+03 -0.13236E-09 0.38947E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:10:54 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085268093E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2409649058E+02 ( 0.50201E+00/electron) - hartree energy : 0.4599098949E+02 ( 0.95815E+00/electron) - exc-corr energy : -0.5249166435E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020104169E+03 ( -0.96195E+01/ion) + total energy : -0.2085265505E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408517348E+02 ( 0.50177E+00/electron) + hartree energy : 0.4612448613E+02 ( 0.96093E+00/electron) + exc-corr energy : -0.5250627940E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018701212E+03 ( -0.96129E+01/ion) - kinetic (planewave) : 0.1474054256E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441592446E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3261898482E+01 ( -0.67956E-01/electron) - V_Coul (planewave) : 0.9198197897E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6786977091E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365291475E+00 + kinetic (planewave) : 0.1474920536E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444736990E+03 ( -0.30099E+01/electron) + V_nl (planewave) : -0.3292990589E+01 ( -0.68604E-01/electron) + V_Coul (planewave) : 0.9224897227E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6788916276E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367018907E+00 orbital energies: - 0.7045840E+00 ( 19.173eV) - 0.6092215E+00 ( 16.578eV) - 0.5775096E+00 ( 15.715eV) - 0.5605831E+00 ( 15.254eV) - 0.5546005E+00 ( 15.092eV) - 0.5457236E+00 ( 14.850eV) - 0.5416563E+00 ( 14.739eV) - 0.5412593E+00 ( 14.729eV) - 0.5275066E+00 ( 14.354eV) - 0.5140915E+00 ( 13.989eV) - 0.5043891E+00 ( 13.725eV) - 0.4940475E+00 ( 13.444eV) - 0.4723564E+00 ( 12.854eV) - 0.4640967E+00 ( 12.629eV) - 0.4633872E+00 ( 12.610eV) - 0.4314753E+00 ( 11.741eV) - 0.4241484E+00 ( 11.542eV) - 0.4177611E+00 ( 11.368eV) - 0.4009248E+00 ( 10.910eV) - 0.3900727E+00 ( 10.615eV) - 0.3604145E+00 ( 9.807eV) - 0.3534847E+00 ( 9.619eV) - 0.3401663E+00 ( 9.256eV) - 0.3257472E+00 ( 8.864eV) - 0.3209854E+00 ( 8.735eV) - 0.3185836E+00 ( 8.669eV) - 0.3147370E+00 ( 8.564eV) - 0.2972935E+00 ( 8.090eV) - 0.2717655E+00 ( 7.395eV) - 0.2333854E+00 ( 6.351eV) - 0.2113895E+00 ( 5.752eV) - 0.2029963E+00 ( 5.524eV) - 0.1824768E+00 ( 4.965eV) - 0.1819399E+00 ( 4.951eV) - 0.1676254E+00 ( 4.561eV) - 0.1546866E+00 ( 4.209eV) - -0.5812014E-01 ( -1.582eV) - -0.9420555E-01 ( -2.563eV) - -0.1154037E+00 ( -3.140eV) - -0.1301125E+00 ( -3.541eV) - -0.1376071E+00 ( -3.745eV) - -0.1425288E+00 ( -3.878eV) - -0.1748479E+00 ( -4.758eV) - -0.2279363E+00 ( -6.203eV) - -0.2528661E+00 ( -6.881eV) - -0.2837306E+00 ( -7.721eV) - -0.3127865E+00 ( -8.511eV) - -0.3986821E+00 ( -10.849eV) + 0.7049252E+00 ( 19.182eV) + 0.6123909E+00 ( 16.664eV) + 0.5773380E+00 ( 15.710eV) + 0.5622222E+00 ( 15.299eV) + 0.5564303E+00 ( 15.141eV) + 0.5473332E+00 ( 14.894eV) + 0.5411476E+00 ( 14.725eV) + 0.5411043E+00 ( 14.724eV) + 0.5269159E+00 ( 14.338eV) + 0.5131730E+00 ( 13.964eV) + 0.5051138E+00 ( 13.745eV) + 0.4961771E+00 ( 13.502eV) + 0.4715516E+00 ( 12.832eV) + 0.4638851E+00 ( 12.623eV) + 0.4618955E+00 ( 12.569eV) + 0.4289398E+00 ( 11.672eV) + 0.4252575E+00 ( 11.572eV) + 0.4176378E+00 ( 11.365eV) + 0.4017853E+00 ( 10.933eV) + 0.3869603E+00 ( 10.530eV) + 0.3592266E+00 ( 9.775eV) + 0.3531375E+00 ( 9.609eV) + 0.3401228E+00 ( 9.255eV) + 0.3267366E+00 ( 8.891eV) + 0.3202611E+00 ( 8.715eV) + 0.3194062E+00 ( 8.692eV) + 0.3148288E+00 ( 8.567eV) + 0.2979559E+00 ( 8.108eV) + 0.2723037E+00 ( 7.410eV) + 0.2339954E+00 ( 6.367eV) + 0.2115294E+00 ( 5.756eV) + 0.2020209E+00 ( 5.497eV) + 0.1850910E+00 ( 5.037eV) + 0.1810161E+00 ( 4.926eV) + 0.1649302E+00 ( 4.488eV) + 0.1509941E+00 ( 4.109eV) + -0.6038980E-01 ( -1.643eV) + -0.9355906E-01 ( -2.546eV) + -0.1138859E+00 ( -3.099eV) + -0.1273871E+00 ( -3.466eV) + -0.1377178E+00 ( -3.748eV) + -0.1425675E+00 ( -3.879eV) + -0.1758187E+00 ( -4.784eV) + -0.2289666E+00 ( -6.231eV) + -0.2528834E+00 ( -6.881eV) + -0.2846903E+00 ( -7.747eV) + -0.3152662E+00 ( -8.579eV) + -0.4000217E+00 ( -10.885eV) - Total PSPW energy : -0.2085268093E+03 + Total PSPW energy : -0.2085265505E+03 === Spin Contamination === @@ -69157,32 +75004,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00133 0.00391 0.00271 ) - 2 Si ( 0.00133 -0.00391 -0.00271 ) - 3 Si ( 0.00287 -0.00554 -0.00071 ) - 4 Si ( -0.00287 0.00554 0.00071 ) + 1 Si ( -0.00211 0.00203 0.00665 ) + 2 Si ( 0.00211 -0.00203 -0.00665 ) + 3 Si ( 0.00343 -0.00574 -0.00270 ) + 4 Si ( -0.00343 0.00574 0.00270 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00437 -0.00373 -0.00449 ) - 7 Mg ( 0.00437 0.00373 0.00449 ) - 8 O ( -0.00004 0.00833 -0.00466 ) - 9 O ( 0.00004 -0.00833 0.00466 ) - 10 O ( -0.00203 -0.00337 -0.00144 ) - 11 O ( 0.00203 0.00337 0.00144 ) - 12 O ( -0.00282 0.00434 -0.00851 ) - 13 O ( 0.00282 -0.00434 0.00851 ) - 14 O ( -0.00086 0.00302 0.00321 ) - 15 O ( 0.00086 -0.00302 -0.00321 ) - 16 O ( -0.00045 -0.00201 0.00389 ) - 17 O ( 0.00045 0.00201 -0.00389 ) - 18 O ( 0.00418 -0.00642 0.00044 ) - 19 O ( -0.00418 0.00642 -0.00044 ) - 20 H ( -0.00014 0.00146 0.00136 ) - 21 H ( 0.00014 -0.00146 -0.00136 ) + 6 Mg ( -0.00517 -0.00233 -0.00022 ) + 7 Mg ( 0.00517 0.00233 0.00022 ) + 8 O ( -0.00013 0.00932 -0.00602 ) + 9 O ( 0.00013 -0.00932 0.00602 ) + 10 O ( 0.00520 0.00893 -0.00464 ) + 11 O ( -0.00520 -0.00893 0.00464 ) + 12 O ( -0.00203 -0.00652 -0.00675 ) + 13 O ( 0.00203 0.00652 0.00675 ) + 14 O ( -0.00326 0.00180 -0.00454 ) + 15 O ( 0.00326 -0.00180 0.00454 ) + 16 O ( 0.00130 -0.01688 0.00490 ) + 17 O ( -0.00130 0.01688 -0.00490 ) + 18 O ( -0.00694 -0.00037 -0.01006 ) + 19 O ( 0.00694 0.00037 0.01006 ) + 20 H ( -0.00224 0.00259 0.00310 ) + 21 H ( 0.00224 -0.00259 -0.00310 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.292340E-01 - |F|/nion = 0.139210E-02 - max|Fatom|= 0.996281E-02 ( 0.512eV/Angstrom) + |F| = 0.446498E-01 + |F|/nion = 0.212618E-02 + max|Fatom|= 0.176253E-01 ( 0.906eV/Angstrom) pseudopotential is not correctly formatted: @@ -69209,23 +75056,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.00148 -0.01003 0.01117 ) - ( -0.01907 0.00948 -0.01940 ) - ( 0.01647 -0.01734 0.00234 ) + S = ( -0.00662 -0.00906 0.01422 ) + ( -0.01691 0.00544 -0.01746 ) + ( 0.02070 -0.01562 0.00157 ) =================================================== - |S| = 0.40430E-01 - pressure = 0.345E-02 au - = 0.101E+01 Mbar - = 0.101E+03 GPa - = 0.100E+07 atm + |S| = 0.40290E-01 + pressure = 0.132E-03 au + = 0.387E-01 Mbar + = 0.387E+01 GPa + = 0.382E+05 atm - dE/da = -0.00178 - dE/db = 0.00948 - dE/dc = -0.00059 - dE/dalpha = 0.19197 - dE/dbeta = -0.11101 - dE/dgamma = 0.13624 + dE/da = -0.00688 + dE/db = 0.00544 + dE/dc = -0.00162 + dE/dalpha = 0.17298 + dE/dbeta = -0.13943 + dE/dgamma = 0.12310 output psi filename:/scratch/talc2/talc2.movecs @@ -69234,44 +75081,13657 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220376E+00 - main loop : 0.552930E+01 - epilogue : 0.354688E-01 - total : 0.578515E+01 - cputime/step: 0.138233E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224293E+00 + main loop : 0.571158E+01 + epilogue : 0.379431E-01 + total : 0.597382E+01 + cputime/step: 0.142790E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.330758E-01 0.826895E-02 - dot products : 0.331492E+00 0.828731E-01 - geodesic : 0.416970E-01 0.104243E-01 - ffm_dgemm : 0.138466E-01 0.346166E-02 - fmf_dgemm : 0.387907E-01 0.969768E-02 - m_diagonalize : 0.246692E-02 0.616729E-03 + FFTs : 0.353856E-01 0.884640E-02 + dot products : 0.468890E+00 0.117222E+00 + geodesic : 0.819807E-01 0.204952E-01 + ffm_dgemm : 0.135331E-01 0.338328E-02 + fmf_dgemm : 0.416350E-01 0.104088E-01 + m_diagonalize : 0.239110E-02 0.597775E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141330E-01 0.353324E-02 - local pseudopotentials : 0.473356E-02 0.118339E-02 - non-local pseudopotentials : 0.524174E+00 0.131044E+00 - hartree potentials : 0.580549E-03 0.145137E-03 - ion-ion interaction : 0.124100E+01 0.310250E+00 - structure factors : 0.319514E-01 0.798786E-02 - phase factors : 0.607967E-04 0.151992E-04 - masking and packing : 0.445027E-01 0.111257E-01 - queue fft : 0.182279E+00 0.455698E-01 - queue fft (serial) : 0.100597E+00 0.251493E-01 - queue fft (message passing): 0.674698E-01 0.168675E-01 + exchange correlation : 0.140903E-01 0.352257E-02 + local pseudopotentials : 0.445461E-02 0.111365E-02 + non-local pseudopotentials : 0.675643E+00 0.168911E+00 + hartree potentials : 0.684977E-03 0.171244E-03 + ion-ion interaction : 0.124279E+01 0.310697E+00 + structure factors : 0.318584E-01 0.796461E-02 + phase factors : 0.560284E-04 0.140071E-04 + masking and packing : 0.451217E-01 0.112804E-01 + queue fft : 0.185526E+00 0.463815E-01 + queue fft (serial) : 0.100512E+00 0.251281E-01 + queue fft (message passing): 0.691996E-01 0.172999E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:44:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:10:59 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 59 -208.52680927 -3.1D-05 0.19197 0.04675 0.00002 0.00008 3229.6 +@ 60 -208.52655047 -1.1D-03 0.18516 0.06161 0.00110 0.00309 3764.0 + ok + + Forcing step in negative mode 1 eval=-1.6D+02 grad= 5.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-2.0D+01 grad= 1.7D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962174891746 48.00000000000001 3.7825108254452289E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.114 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.355 0.775 9.619 > + reciprocal: b1=< 0.934 0.000 0.132 > + b2=< -0.010 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.438 beta= 97.913 gamma= 89.032 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252944 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084979438E+03 -0.96148E-04 0.14377E-01 + 20 -0.2084981053E+03 -0.11127E-05 0.31448E-05 + 30 -0.2084981077E+03 -0.32473E-07 0.48217E-07 + 40 -0.2084981077E+03 -0.11177E-08 0.20734E-08 + 50 -0.2084981077E+03 -0.80556E-09 0.43845E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:11:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084981077E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2412513981E+02 ( 0.50261E+00/electron) + hartree energy : 0.4589012010E+02 ( 0.95604E+00/electron) + exc-corr energy : -0.5250385768E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2021142387E+03 ( -0.96245E+01/ion) + + kinetic (planewave) : 0.1474293088E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1439569160E+03 ( -0.29991E+01/electron) + V_nl (planewave) : -0.3242524222E+01 ( -0.67553E-01/electron) + V_Coul (planewave) : 0.9178024021E+02 ( 0.19121E+01/electron) + V_xc. (planewave) : -0.6788496893E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363613042E+00 + + orbital energies: + 0.7045885E+00 ( 19.173eV) + 0.6110824E+00 ( 16.629eV) + 0.5769286E+00 ( 15.699eV) + 0.5613684E+00 ( 15.276eV) + 0.5565608E+00 ( 15.145eV) + 0.5437628E+00 ( 14.797eV) + 0.5430087E+00 ( 14.776eV) + 0.5416719E+00 ( 14.740eV) + 0.5293651E+00 ( 14.405eV) + 0.5141121E+00 ( 13.990eV) + 0.5043296E+00 ( 13.724eV) + 0.4962967E+00 ( 13.505eV) + 0.4693087E+00 ( 12.771eV) + 0.4647195E+00 ( 12.646eV) + 0.4643824E+00 ( 12.637eV) + 0.4310424E+00 ( 11.729eV) + 0.4264966E+00 ( 11.606eV) + 0.4198123E+00 ( 11.424eV) + 0.3992730E+00 ( 10.865eV) + 0.3893480E+00 ( 10.595eV) + 0.3623378E+00 ( 9.860eV) + 0.3537565E+00 ( 9.626eV) + 0.3413333E+00 ( 9.288eV) + 0.3256886E+00 ( 8.863eV) + 0.3214817E+00 ( 8.748eV) + 0.3193096E+00 ( 8.689eV) + 0.3149279E+00 ( 8.570eV) + 0.2976812E+00 ( 8.100eV) + 0.2721220E+00 ( 7.405eV) + 0.2326334E+00 ( 6.330eV) + 0.2127155E+00 ( 5.788eV) + 0.2027834E+00 ( 5.518eV) + 0.1833363E+00 ( 4.989eV) + 0.1832772E+00 ( 4.987eV) + 0.1665082E+00 ( 4.531eV) + 0.1534087E+00 ( 4.174eV) + -0.5751711E-01 ( -1.565eV) + -0.9454469E-01 ( -2.573eV) + -0.1139399E+00 ( -3.100eV) + -0.1298171E+00 ( -3.533eV) + -0.1382655E+00 ( -3.762eV) + -0.1441551E+00 ( -3.923eV) + -0.1740144E+00 ( -4.735eV) + -0.2273450E+00 ( -6.186eV) + -0.2541156E+00 ( -6.915eV) + -0.2820735E+00 ( -7.676eV) + -0.3138256E+00 ( -8.540eV) + -0.3985762E+00 ( -10.846eV) + + Total PSPW energy : -0.2084981077E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306027E+01 + main loop : 0.163548E+02 + epilogue : 0.369470E-01 + total : 0.194520E+02 + cputime/step: 0.175858E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117351E+00 0.126184E-02 + dot products : 0.359771E+01 0.386851E-01 + geodesic : 0.290446E+01 0.312307E-01 + ffm_dgemm : 0.507205E+00 0.545382E-02 + fmf_dgemm : 0.225849E+01 0.242849E-01 + m_diagonalize : 0.493217E-01 0.530340E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327232E+00 0.351862E-02 + local pseudopotentials : 0.596046E-03 0.640910E-05 + non-local pseudopotentials : 0.465415E+01 0.500447E-01 + hartree potentials : 0.153987E-01 0.165578E-03 + ion-ion interaction : 0.147852E+01 0.158981E-01 + structure factors : 0.124423E+00 0.133788E-02 + phase factors : 0.703335E-04 0.756274E-06 + masking and packing : 0.439258E+00 0.472321E-02 + queue fft : 0.455097E+01 0.489352E-01 + queue fft (serial) : 0.235432E+01 0.253153E-01 + queue fft (message passing): 0.179353E+01 0.192852E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:11:19 2011 <<< + Line search: + step= 1.00 grad=-4.8D-03 hess= 3.3D-02 energy= -208.498108 mode=bracket + new step= 0.07 predicted energy= -208.526726 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:11:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991328457615 47.99999999999999 8.6715423854855089E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.332 0.694 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.918 beta= 97.790 gamma= 89.090 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64138986 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231468E+03 -0.86327E-04 0.12415E-01 + 20 -0.2085232924E+03 -0.10419E-05 0.29096E-05 + 30 -0.2085232947E+03 -0.34869E-07 0.49163E-07 + 40 -0.2085232948E+03 -0.15485E-08 0.23327E-08 + 50 -0.2085232948E+03 -0.89685E-09 0.17059E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:11:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232948E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2408790029E+02 ( 0.50183E+00/electron) + hartree energy : 0.4610504914E+02 ( 0.96052E+00/electron) + exc-corr energy : -0.5250568386E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018887669E+03 ( -0.96138E+01/ion) + + kinetic (planewave) : 0.1474810958E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444302558E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3284733057E+01 ( -0.68432E-01/electron) + V_Coul (planewave) : 0.9221009827E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788830483E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366712685E+00 + + orbital energies: + 0.7049069E+00 ( 19.182eV) + 0.6123914E+00 ( 16.664eV) + 0.5773233E+00 ( 15.710eV) + 0.5621093E+00 ( 15.296eV) + 0.5562649E+00 ( 15.137eV) + 0.5471259E+00 ( 14.888eV) + 0.5413005E+00 ( 14.730eV) + 0.5411082E+00 ( 14.724eV) + 0.5270687E+00 ( 14.342eV) + 0.5133056E+00 ( 13.968eV) + 0.5050276E+00 ( 13.743eV) + 0.4962288E+00 ( 13.503eV) + 0.4713389E+00 ( 12.826eV) + 0.4639640E+00 ( 12.625eV) + 0.4620243E+00 ( 12.572eV) + 0.4290248E+00 ( 11.674eV) + 0.4252996E+00 ( 11.573eV) + 0.4178129E+00 ( 11.369eV) + 0.4015900E+00 ( 10.928eV) + 0.3871421E+00 ( 10.535eV) + 0.3596204E+00 ( 9.786eV) + 0.3531501E+00 ( 9.610eV) + 0.3402177E+00 ( 9.258eV) + 0.3266428E+00 ( 8.888eV) + 0.3202996E+00 ( 8.716eV) + 0.3194002E+00 ( 8.691eV) + 0.3148389E+00 ( 8.567eV) + 0.2979064E+00 ( 8.107eV) + 0.2722583E+00 ( 7.409eV) + 0.2339507E+00 ( 6.366eV) + 0.2116300E+00 ( 5.759eV) + 0.2021038E+00 ( 5.500eV) + 0.1850295E+00 ( 5.035eV) + 0.1812436E+00 ( 4.932eV) + 0.1651145E+00 ( 4.493eV) + 0.1511524E+00 ( 4.113eV) + -0.6022066E-01 ( -1.639eV) + -0.9365958E-01 ( -2.549eV) + -0.1139020E+00 ( -3.099eV) + -0.1275852E+00 ( -3.472eV) + -0.1377809E+00 ( -3.749eV) + -0.1426502E+00 ( -3.882eV) + -0.1757227E+00 ( -4.782eV) + -0.2288712E+00 ( -6.228eV) + -0.2529746E+00 ( -6.884eV) + -0.2845122E+00 ( -7.742eV) + -0.3151631E+00 ( -8.576eV) + -0.3999243E+00 ( -10.883eV) + + Total PSPW energy : -0.2085232948E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308912E+01 + main loop : 0.166891E+02 + epilogue : 0.369260E-01 + total : 0.198151E+02 + cputime/step: 0.170296E+00 ( 98 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.122366E+00 0.124863E-02 + dot products : 0.365831E+01 0.373297E-01 + geodesic : 0.295088E+01 0.301110E-01 + ffm_dgemm : 0.518214E+00 0.528789E-02 + fmf_dgemm : 0.221743E+01 0.226268E-01 + m_diagonalize : 0.499322E-01 0.509513E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345214E+00 0.352259E-02 + local pseudopotentials : 0.571966E-03 0.583639E-05 + non-local pseudopotentials : 0.466382E+01 0.475900E-01 + hartree potentials : 0.159557E-01 0.162813E-03 + ion-ion interaction : 0.147880E+01 0.150898E-01 + structure factors : 0.125979E+00 0.128550E-02 + phase factors : 0.722408E-04 0.737151E-06 + masking and packing : 0.459654E+00 0.469035E-02 + queue fft : 0.474803E+01 0.484493E-01 + queue fft (serial) : 0.246735E+01 0.251770E-01 + queue fft (message passing): 0.186527E+01 0.190334E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:11:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:11:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.946 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132413 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085249658E+03 -0.37998E-06 0.44068E-04 + 20 -0.2085249664E+03 -0.57998E-08 0.11957E-07 + 30 -0.2085249664E+03 -0.97411E-09 0.26444E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:11:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085249664E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408584726E+02 ( 0.50179E+00/electron) + hartree energy : 0.4611877463E+02 ( 0.96081E+00/electron) + exc-corr energy : -0.5250595090E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018747960E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474864311E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444605055E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3288919808E+01 ( -0.68519E-01/electron) + V_Coul (planewave) : 0.9223754927E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788870785E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366910971E+00 + + orbital energies: + 0.7049148E+00 ( 19.182eV) + 0.6123750E+00 ( 16.664eV) + 0.5773119E+00 ( 15.710eV) + 0.5621890E+00 ( 15.298eV) + 0.5563805E+00 ( 15.140eV) + 0.5472709E+00 ( 14.892eV) + 0.5412434E+00 ( 14.728eV) + 0.5411088E+00 ( 14.724eV) + 0.5269539E+00 ( 14.339eV) + 0.5132250E+00 ( 13.966eV) + 0.5050777E+00 ( 13.744eV) + 0.4961648E+00 ( 13.501eV) + 0.4714928E+00 ( 12.830eV) + 0.4639000E+00 ( 12.623eV) + 0.4619402E+00 ( 12.570eV) + 0.4289562E+00 ( 11.673eV) + 0.4252798E+00 ( 11.573eV) + 0.4177469E+00 ( 11.368eV) + 0.4017594E+00 ( 10.933eV) + 0.3870393E+00 ( 10.532eV) + 0.3593003E+00 ( 9.777eV) + 0.3531688E+00 ( 9.610eV) + 0.3401351E+00 ( 9.256eV) + 0.3267208E+00 ( 8.891eV) + 0.3202672E+00 ( 8.715eV) + 0.3194000E+00 ( 8.691eV) + 0.3148215E+00 ( 8.567eV) + 0.2979402E+00 ( 8.107eV) + 0.2722906E+00 ( 7.409eV) + 0.2339937E+00 ( 6.367eV) + 0.2115548E+00 ( 5.757eV) + 0.2020342E+00 ( 5.498eV) + 0.1850903E+00 ( 5.037eV) + 0.1810482E+00 ( 4.927eV) + 0.1650232E+00 ( 4.491eV) + 0.1510131E+00 ( 4.109eV) + -0.6037590E-01 ( -1.643eV) + -0.9358828E-01 ( -2.547eV) + -0.1138937E+00 ( -3.099eV) + -0.1274499E+00 ( -3.468eV) + -0.1377374E+00 ( -3.748eV) + -0.1425944E+00 ( -3.880eV) + -0.1757975E+00 ( -4.784eV) + -0.2289443E+00 ( -6.230eV) + -0.2529164E+00 ( -6.882eV) + -0.2846424E+00 ( -7.746eV) + -0.3152648E+00 ( -8.579eV) + -0.4000038E+00 ( -10.885eV) + + Total PSPW energy : -0.2085249664E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304613E+01 + main loop : 0.989108E+01 + epilogue : 0.369630E-01 + total : 0.129742E+02 + cputime/step: 0.167645E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.743513E-01 0.126019E-02 + dot products : 0.216175E+01 0.366399E-01 + geodesic : 0.173839E+01 0.294643E-01 + ffm_dgemm : 0.313882E+00 0.532004E-02 + fmf_dgemm : 0.130013E+01 0.220361E-01 + m_diagonalize : 0.316026E-01 0.535638E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207947E+00 0.352453E-02 + local pseudopotentials : 0.567913E-03 0.962565E-05 + non-local pseudopotentials : 0.270225E+01 0.458008E-01 + hartree potentials : 0.937891E-02 0.158965E-03 + ion-ion interaction : 0.887195E+00 0.150372E-01 + structure factors : 0.743194E-01 0.125965E-02 + phase factors : 0.631809E-04 0.107086E-05 + masking and packing : 0.278871E+00 0.472662E-02 + queue fft : 0.281817E+01 0.477655E-01 + queue fft (serial) : 0.148717E+01 0.252064E-01 + queue fft (message passing): 0.108502E+01 0.183901E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:11:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:11:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.965 beta= 97.778 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128039 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085264618E+03 -0.17898E-06 0.20453E-04 + 20 -0.2085264621E+03 -0.20337E-08 0.59485E-08 + 30 -0.2085264621E+03 -0.60211E-09 0.40690E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085264621E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408451869E+02 ( 0.50176E+00/electron) + hartree energy : 0.4612842934E+02 ( 0.96101E+00/electron) + exc-corr energy : -0.5250623710E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018654374E+03 ( -0.96126E+01/ion) + + kinetic (planewave) : 0.1474918591E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444820126E+03 ( -0.30100E+01/electron) + V_nl (planewave) : -0.3293063492E+01 ( -0.68605E-01/electron) + V_Coul (planewave) : 0.9225685869E+02 ( 0.19220E+01/electron) + V_xc. (planewave) : -0.6788912301E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367061150E+00 + + orbital energies: + 0.7049320E+00 ( 19.182eV) + 0.6124132E+00 ( 16.665eV) + 0.5773426E+00 ( 15.710eV) + 0.5622495E+00 ( 15.300eV) + 0.5564578E+00 ( 15.142eV) + 0.5473978E+00 ( 14.896eV) + 0.5411510E+00 ( 14.726eV) + 0.5410822E+00 ( 14.724eV) + 0.5268712E+00 ( 14.337eV) + 0.5131527E+00 ( 13.964eV) + 0.5051220E+00 ( 13.745eV) + 0.4961656E+00 ( 13.501eV) + 0.4715997E+00 ( 12.833eV) + 0.4638652E+00 ( 12.623eV) + 0.4618491E+00 ( 12.568eV) + 0.4289048E+00 ( 11.671eV) + 0.4252409E+00 ( 11.571eV) + 0.4176135E+00 ( 11.364eV) + 0.4018319E+00 ( 10.934eV) + 0.3869274E+00 ( 10.529eV) + 0.3591781E+00 ( 9.774eV) + 0.3531361E+00 ( 9.609eV) + 0.3400965E+00 ( 9.255eV) + 0.3267653E+00 ( 8.892eV) + 0.3202446E+00 ( 8.714eV) + 0.3193996E+00 ( 8.691eV) + 0.3148282E+00 ( 8.567eV) + 0.2979588E+00 ( 8.108eV) + 0.2723137E+00 ( 7.410eV) + 0.2340208E+00 ( 6.368eV) + 0.2115033E+00 ( 5.755eV) + 0.2020087E+00 ( 5.497eV) + 0.1851185E+00 ( 5.037eV) + 0.1809728E+00 ( 4.925eV) + 0.1649086E+00 ( 4.487eV) + 0.1509461E+00 ( 4.107eV) + -0.6044596E-01 ( -1.645eV) + -0.9354460E-01 ( -2.545eV) + -0.1138922E+00 ( -3.099eV) + -0.1273404E+00 ( -3.465eV) + -0.1377130E+00 ( -3.747eV) + -0.1425558E+00 ( -3.879eV) + -0.1758566E+00 ( -4.785eV) + -0.2289994E+00 ( -6.231eV) + -0.2528640E+00 ( -6.881eV) + -0.2847440E+00 ( -7.748eV) + -0.3153006E+00 ( -8.580eV) + -0.4000540E+00 ( -10.886eV) + + Total PSPW energy : -0.2085264621E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304721E+01 + main loop : 0.913867E+01 + epilogue : 0.367289E-01 + total : 0.122226E+02 + cputime/step: 0.169235E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.685303E-01 0.126908E-02 + dot products : 0.191835E+01 0.355250E-01 + geodesic : 0.161896E+01 0.299807E-01 + ffm_dgemm : 0.281500E+00 0.521297E-02 + fmf_dgemm : 0.120534E+01 0.223212E-01 + m_diagonalize : 0.279784E-01 0.518119E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190492E+00 0.352763E-02 + local pseudopotentials : 0.561953E-03 0.104065E-04 + non-local pseudopotentials : 0.245877E+01 0.455328E-01 + hartree potentials : 0.872898E-02 0.161648E-03 + ion-ion interaction : 0.887499E+00 0.164352E-01 + structure factors : 0.715566E-01 0.132512E-02 + phase factors : 0.638962E-04 0.118326E-05 + masking and packing : 0.255985E+00 0.474046E-02 + queue fft : 0.259391E+01 0.480354E-01 + queue fft (serial) : 0.136140E+01 0.252111E-01 + queue fft (message passing): 0.100608E+01 0.186312E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996124988574 48.00000000000001 3.8750114256913548E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.946 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132413 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085249676E+03 -0.12940E-06 0.18510E-04 + 20 -0.2085249678E+03 -0.14227E-08 0.41717E-08 + 30 -0.2085249678E+03 -0.93436E-09 0.47184E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085249678E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408581683E+02 ( 0.50179E+00/electron) + hartree energy : 0.4611904078E+02 ( 0.96081E+00/electron) + exc-corr energy : -0.5250594680E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018745001E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474864141E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444610974E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3288878388E+01 ( -0.68518E-01/electron) + V_Coul (planewave) : 0.9223808156E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788870310E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366912846E+00 + + orbital energies: + 0.7049140E+00 ( 19.182eV) + 0.6123745E+00 ( 16.664eV) + 0.5773068E+00 ( 15.709eV) + 0.5621850E+00 ( 15.298eV) + 0.5563787E+00 ( 15.140eV) + 0.5472682E+00 ( 14.892eV) + 0.5412482E+00 ( 14.728eV) + 0.5411091E+00 ( 14.724eV) + 0.5269562E+00 ( 14.339eV) + 0.5132207E+00 ( 13.966eV) + 0.5050747E+00 ( 13.744eV) + 0.4961603E+00 ( 13.501eV) + 0.4714923E+00 ( 12.830eV) + 0.4639019E+00 ( 12.624eV) + 0.4619396E+00 ( 12.570eV) + 0.4289541E+00 ( 11.673eV) + 0.4252795E+00 ( 11.573eV) + 0.4177450E+00 ( 11.368eV) + 0.4017606E+00 ( 10.933eV) + 0.3870446E+00 ( 10.532eV) + 0.3592976E+00 ( 9.777eV) + 0.3531655E+00 ( 9.610eV) + 0.3401351E+00 ( 9.256eV) + 0.3267210E+00 ( 8.891eV) + 0.3202647E+00 ( 8.715eV) + 0.3193994E+00 ( 8.691eV) + 0.3148249E+00 ( 8.567eV) + 0.2979446E+00 ( 8.108eV) + 0.2722901E+00 ( 7.409eV) + 0.2339932E+00 ( 6.367eV) + 0.2115537E+00 ( 5.757eV) + 0.2020336E+00 ( 5.498eV) + 0.1850907E+00 ( 5.037eV) + 0.1810427E+00 ( 4.926eV) + 0.1650276E+00 ( 4.491eV) + 0.1510189E+00 ( 4.109eV) + -0.6037034E-01 ( -1.643eV) + -0.9358572E-01 ( -2.547eV) + -0.1138969E+00 ( -3.099eV) + -0.1274520E+00 ( -3.468eV) + -0.1377381E+00 ( -3.748eV) + -0.1425957E+00 ( -3.880eV) + -0.1758043E+00 ( -4.784eV) + -0.2289460E+00 ( -6.230eV) + -0.2529209E+00 ( -6.882eV) + -0.2846390E+00 ( -7.745eV) + -0.3152563E+00 ( -8.579eV) + -0.4000036E+00 ( -10.885eV) + + Total PSPW energy : -0.2085249678E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306448E+01 + main loop : 0.853196E+01 + epilogue : 0.373480E-01 + total : 0.116338E+02 + cputime/step: 0.170639E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.645535E-01 0.129107E-02 + dot products : 0.181712E+01 0.363424E-01 + geodesic : 0.129256E+01 0.258511E-01 + ffm_dgemm : 0.256658E+00 0.513315E-02 + fmf_dgemm : 0.106568E+01 0.213135E-01 + m_diagonalize : 0.261762E-01 0.523524E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176257E+00 0.352513E-02 + local pseudopotentials : 0.597000E-03 0.119400E-04 + non-local pseudopotentials : 0.241276E+01 0.482552E-01 + hartree potentials : 0.802684E-02 0.160537E-03 + ion-ion interaction : 0.887863E+00 0.177573E-01 + structure factors : 0.696437E-01 0.139287E-02 + phase factors : 0.698566E-04 0.139713E-05 + masking and packing : 0.245147E+00 0.490295E-02 + queue fft : 0.242612E+01 0.485225E-01 + queue fft (serial) : 0.126212E+01 0.252425E-01 + queue fft (message passing): 0.949434E+00 0.189887E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:15 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.946 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132413 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085249704E+03 -0.22203E-08 0.50787E-06 + 20 -0.2085249704E+03 -0.92446E-09 0.28695E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085249704E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408577403E+02 ( 0.50179E+00/electron) + hartree energy : 0.4611959368E+02 ( 0.96082E+00/electron) + exc-corr energy : -0.5250594525E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018739079E+03 ( -0.96130E+01/ion) + + kinetic (planewave) : 0.1474864068E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444623000E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3288817673E+01 ( -0.68517E-01/electron) + V_Coul (planewave) : 0.9223918737E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788870239E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366915666E+00 + + orbital energies: + 0.7049133E+00 ( 19.182eV) + 0.6123754E+00 ( 16.664eV) + 0.5772960E+00 ( 15.709eV) + 0.5621787E+00 ( 15.298eV) + 0.5563767E+00 ( 15.140eV) + 0.5472648E+00 ( 14.892eV) + 0.5412571E+00 ( 14.728eV) + 0.5411100E+00 ( 14.724eV) + 0.5269593E+00 ( 14.339eV) + 0.5132133E+00 ( 13.965eV) + 0.5050682E+00 ( 13.744eV) + 0.4961517E+00 ( 13.501eV) + 0.4714929E+00 ( 12.830eV) + 0.4639060E+00 ( 12.624eV) + 0.4619379E+00 ( 12.570eV) + 0.4289501E+00 ( 11.672eV) + 0.4252803E+00 ( 11.573eV) + 0.4177408E+00 ( 11.367eV) + 0.4017633E+00 ( 10.933eV) + 0.3870546E+00 ( 10.532eV) + 0.3592921E+00 ( 9.777eV) + 0.3531584E+00 ( 9.610eV) + 0.3401342E+00 ( 9.256eV) + 0.3267225E+00 ( 8.891eV) + 0.3202595E+00 ( 8.715eV) + 0.3193986E+00 ( 8.691eV) + 0.3148320E+00 ( 8.567eV) + 0.2979524E+00 ( 8.108eV) + 0.2722904E+00 ( 7.409eV) + 0.2339941E+00 ( 6.367eV) + 0.2115516E+00 ( 5.757eV) + 0.2020328E+00 ( 5.498eV) + 0.1850931E+00 ( 5.037eV) + 0.1810322E+00 ( 4.926eV) + 0.1650354E+00 ( 4.491eV) + 0.1510259E+00 ( 4.110eV) + -0.6036399E-01 ( -1.643eV) + -0.9357814E-01 ( -2.546eV) + -0.1139029E+00 ( -3.099eV) + -0.1274551E+00 ( -3.468eV) + -0.1377383E+00 ( -3.748eV) + -0.1425972E+00 ( -3.880eV) + -0.1758178E+00 ( -4.784eV) + -0.2289482E+00 ( -6.230eV) + -0.2529286E+00 ( -6.883eV) + -0.2846310E+00 ( -7.745eV) + -0.3152437E+00 ( -8.578eV) + -0.4000039E+00 ( -10.885eV) + + Total PSPW energy : -0.2085249704E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223742E+00 + main loop : 0.506430E+01 + epilogue : 0.371001E-01 + total : 0.532514E+01 + cputime/step: 0.174631E+00 ( 29 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.380142E-01 0.131083E-02 + dot products : 0.105027E+01 0.362163E-01 + geodesic : 0.772749E+00 0.266465E-01 + ffm_dgemm : 0.148457E+00 0.511922E-02 + fmf_dgemm : 0.607391E+00 0.209445E-01 + m_diagonalize : 0.148349E-01 0.511548E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102169E+00 0.352308E-02 + local pseudopotentials : 0.596046E-03 0.205533E-04 + non-local pseudopotentials : 0.138246E+01 0.476711E-01 + hartree potentials : 0.460768E-02 0.158885E-03 + ion-ion interaction : 0.591890E+00 0.204100E-01 + structure factors : 0.433044E-01 0.149326E-02 + phase factors : 0.689030E-04 0.237596E-05 + masking and packing : 0.146124E+00 0.503877E-02 + queue fft : 0.140349E+01 0.483963E-01 + queue fft (serial) : 0.732075E+00 0.252440E-01 + queue fft (message passing): 0.547975E+00 0.188957E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:21 2011 <<< +warning: line search wanted E= -208.526726 found E= -208.523295 Giving up search, set alpha= 0.01 + + -------- + Step 61 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99466899 5.47649537 3.02428153 + 2 Si 14.0000 4.39242935 6.28643771 6.60462700 + 3 Si 14.0000 1.98018291 10.00150045 3.34815913 + 4 Si 14.0000 3.40691543 1.76143263 6.28074941 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29631644 9.12979981 8.76336982 + 7 Mg 12.0000 4.09078191 2.63313327 0.86553871 + 8 O 8.0000 0.10934201 8.30221353 1.66835662 + 9 O 8.0000 5.27775633 3.46071955 7.96055191 + 10 O 8.0000 3.45867980 7.24657416 3.50333434 + 11 O 8.0000 1.92841854 4.51635892 6.12557419 + 12 O 8.0000 0.63515621 5.80620287 9.55819700 + 13 O 8.0000 4.75194213 5.95673022 0.07071153 + 14 O 8.0000 1.28138395 2.09285259 2.34699095 + 15 O 8.0000 4.10571439 9.67008049 7.28191758 + 16 O 8.0000 4.61373855 0.33855762 3.58844825 + 17 O 8.0000 0.77335979 11.42437546 6.04046029 + 18 O 8.0000 0.16585443 7.68438584 5.66683507 + 19 O 8.0000 5.22124392 4.07854724 3.96207346 + 20 H 1.0000 5.63998254 9.16909406 4.87717362 + 21 H 1.0000 -0.25288419 2.59383903 4.75173491 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.688 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.951 beta= 97.781 gamma= 89.094 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.951 beta= 97.781 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131319 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085265940E+03 -0.29782E-07 0.27835E-05 + 20 -0.2085265941E+03 -0.80114E-09 0.72830E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085265941E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408551246E+02 ( 0.50178E+00/electron) + hartree energy : 0.4612253115E+02 ( 0.96089E+00/electron) + exc-corr energy : -0.5250630719E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018724597E+03 ( -0.96130E+01/ion) + + kinetic (planewave) : 0.1474922013E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444695657E+03 ( -0.30098E+01/electron) + V_nl (planewave) : -0.3292993928E+01 ( -0.68604E-01/electron) + V_Coul (planewave) : 0.9224506231E+02 ( 0.19218E+01/electron) + V_xc. (planewave) : -0.6788919153E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8366997560E+00 + + orbital energies: + 0.7049233E+00 ( 19.182eV) + 0.6123805E+00 ( 16.664eV) + 0.5773353E+00 ( 15.710eV) + 0.5622091E+00 ( 15.299eV) + 0.5564175E+00 ( 15.141eV) + 0.5473023E+00 ( 14.893eV) + 0.5411461E+00 ( 14.725eV) + 0.5411151E+00 ( 14.725eV) + 0.5269378E+00 ( 14.339eV) + 0.5131830E+00 ( 13.965eV) + 0.5051097E+00 ( 13.745eV) + 0.4961834E+00 ( 13.502eV) + 0.4715285E+00 ( 12.831eV) + 0.4638950E+00 ( 12.623eV) + 0.4619184E+00 ( 12.570eV) + 0.4289575E+00 ( 11.673eV) + 0.4252657E+00 ( 11.572eV) + 0.4176501E+00 ( 11.365eV) + 0.4017626E+00 ( 10.933eV) + 0.3869763E+00 ( 10.530eV) + 0.3592506E+00 ( 9.776eV) + 0.3531378E+00 ( 9.609eV) + 0.3401359E+00 ( 9.256eV) + 0.3267233E+00 ( 8.891eV) + 0.3202691E+00 ( 8.715eV) + 0.3194092E+00 ( 8.692eV) + 0.3148289E+00 ( 8.567eV) + 0.2979546E+00 ( 8.108eV) + 0.2722993E+00 ( 7.410eV) + 0.2339837E+00 ( 6.367eV) + 0.2115423E+00 ( 5.756eV) + 0.2020268E+00 ( 5.497eV) + 0.1850781E+00 ( 5.036eV) + 0.1810374E+00 ( 4.926eV) + 0.1649402E+00 ( 4.488eV) + 0.1510168E+00 ( 4.109eV) + -0.6036299E-01 ( -1.643eV) + -0.9356543E-01 ( -2.546eV) + -0.1138832E+00 ( -3.099eV) + -0.1274089E+00 ( -3.467eV) + -0.1377203E+00 ( -3.748eV) + -0.1425729E+00 ( -3.880eV) + -0.1757999E+00 ( -4.784eV) + -0.2289500E+00 ( -6.230eV) + -0.2528924E+00 ( -6.882eV) + -0.2846636E+00 ( -7.746eV) + -0.3152497E+00 ( -8.578eV) + -0.4000060E+00 ( -10.885eV) + + Total PSPW energy : -0.2085265941E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00207 0.00207 0.00658 ) + 2 Si ( 0.00207 -0.00207 -0.00658 ) + 3 Si ( 0.00332 -0.00580 -0.00271 ) + 4 Si ( -0.00332 0.00580 0.00271 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00515 -0.00233 -0.00024 ) + 7 Mg ( 0.00515 0.00233 0.00024 ) + 8 O ( -0.00008 0.00925 -0.00594 ) + 9 O ( 0.00008 -0.00925 0.00594 ) + 10 O ( 0.00519 0.00888 -0.00465 ) + 11 O ( -0.00519 -0.00888 0.00465 ) + 12 O ( -0.00201 -0.00653 -0.00666 ) + 13 O ( 0.00201 0.00653 0.00666 ) + 14 O ( -0.00325 0.00179 -0.00445 ) + 15 O ( 0.00325 -0.00179 0.00445 ) + 16 O ( 0.00137 -0.01669 0.00493 ) + 17 O ( -0.00137 0.01669 -0.00493 ) + 18 O ( -0.00685 -0.00037 -0.01005 ) + 19 O ( 0.00685 0.00037 0.01005 ) + 20 H ( -0.00223 0.00258 0.00307 ) + 21 H ( 0.00223 -0.00258 -0.00307 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.443273E-01 + |F|/nion = 0.211082E-02 + max|Fatom|= 0.174566E-01 ( 0.898eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00663 -0.00906 0.01418 ) + ( -0.01688 0.00543 -0.01733 ) + ( 0.02064 -0.01551 0.00156 ) + =================================================== + |S| = 0.40137E-01 + pressure = 0.120E-03 au + = 0.354E-01 Mbar + = 0.354E+01 GPa + = 0.349E+05 atm + + + dE/da = -0.00690 + dE/db = 0.00543 + dE/dc = -0.00162 + dE/dalpha = 0.17177 + dE/dbeta = -0.13901 + dE/dgamma = 0.12290 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304353E+01 + main loop : 0.117140E+02 + epilogue : 0.395930E-01 + total : 0.147971E+02 + cputime/step: 0.285707E+00 ( 41 evalulations, 18 linesearches) + + +Time spent doing total step + FFTs : 0.790823E-01 0.192884E-02 + dot products : 0.178589E+01 0.435584E-01 + geodesic : 0.122864E+01 0.299668E-01 + ffm_dgemm : 0.222225E+00 0.542012E-02 + fmf_dgemm : 0.952093E+00 0.232218E-01 + m_diagonalize : 0.223265E-01 0.544548E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144518E+00 0.352483E-02 + local pseudopotentials : 0.447273E-02 0.109091E-03 + non-local pseudopotentials : 0.233885E+01 0.570452E-01 + hartree potentials : 0.694370E-02 0.169359E-03 + ion-ion interaction : 0.153987E+01 0.375579E-01 + structure factors : 0.671709E-01 0.163831E-02 + phase factors : 0.698566E-04 0.170382E-05 + masking and packing : 0.219494E+00 0.535352E-02 + queue fft : 0.201921E+01 0.492490E-01 + queue fft (serial) : 0.103999E+01 0.253656E-01 + queue fft (message passing): 0.799848E+00 0.195085E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 61 -208.52659407 -4.4D-05 0.18308 0.06121 0.00002 0.00008 3860.2 + ok ok + + Taking step in negative mode 1 eval=-1.3D+01 grad= 1.5D-01 step=-1.2D-02 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99948838099526 47.99999999999999 5.1161900474028243E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.726 0.116 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.360 0.842 9.612 > + reciprocal: b1=< 0.934 0.000 0.132 > + b2=< -0.010 0.573 -0.052 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.727 b= 10.961 c= 9.745 + alpha= 85.043 beta= 97.938 gamma= 89.016 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64311488 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084967770E+03 -0.58036E-03 0.95685E-01 + 20 -0.2084977378E+03 -0.65587E-05 0.19838E-04 + 30 -0.2084977516E+03 -0.19431E-06 0.22508E-06 + 40 -0.2084977521E+03 -0.74766E-08 0.11724E-07 + 50 -0.2084977521E+03 -0.83438E-09 0.39730E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084977521E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2416341659E+02 ( 0.50340E+00/electron) + hartree energy : 0.4569784964E+02 ( 0.95204E+00/electron) + exc-corr energy : -0.5250958789E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2023453135E+03 ( -0.96355E+01/ion) + + kinetic (planewave) : 0.1474716495E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1435727523E+03 ( -0.29911E+01/electron) + V_nl (planewave) : -0.3239597594E+01 ( -0.67492E-01/electron) + V_Coul (planewave) : 0.9139569928E+02 ( 0.19041E+01/electron) + V_xc. (planewave) : -0.6789158234E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8361487332E+00 + + orbital energies: + 0.7037287E+00 ( 19.150eV) + 0.6108812E+00 ( 16.623eV) + 0.5772220E+00 ( 15.707eV) + 0.5604033E+00 ( 15.249eV) + 0.5555832E+00 ( 15.118eV) + 0.5455910E+00 ( 14.846eV) + 0.5406037E+00 ( 14.711eV) + 0.5376388E+00 ( 14.630eV) + 0.5329681E+00 ( 14.503eV) + 0.5134431E+00 ( 13.972eV) + 0.5027110E+00 ( 13.680eV) + 0.4960847E+00 ( 13.499eV) + 0.4702923E+00 ( 12.797eV) + 0.4697194E+00 ( 12.782eV) + 0.4606486E+00 ( 12.535eV) + 0.4342025E+00 ( 11.815eV) + 0.4278361E+00 ( 11.642eV) + 0.4206437E+00 ( 11.446eV) + 0.3936424E+00 ( 10.712eV) + 0.3928895E+00 ( 10.691eV) + 0.3664311E+00 ( 9.971eV) + 0.3552183E+00 ( 9.666eV) + 0.3433560E+00 ( 9.343eV) + 0.3245097E+00 ( 8.830eV) + 0.3244432E+00 ( 8.829eV) + 0.3160303E+00 ( 8.600eV) + 0.3141969E+00 ( 8.550eV) + 0.2980249E+00 ( 8.110eV) + 0.2711447E+00 ( 7.378eV) + 0.2286225E+00 ( 6.221eV) + 0.2148771E+00 ( 5.847eV) + 0.2048427E+00 ( 5.574eV) + 0.1858718E+00 ( 5.058eV) + 0.1789453E+00 ( 4.869eV) + 0.1690474E+00 ( 4.600eV) + 0.1585812E+00 ( 4.315eV) + -0.5105425E-01 ( -1.389eV) + -0.9658470E-01 ( -2.628eV) + -0.1146622E+00 ( -3.120eV) + -0.1301547E+00 ( -3.542eV) + -0.1386920E+00 ( -3.774eV) + -0.1500159E+00 ( -4.082eV) + -0.1697344E+00 ( -4.619eV) + -0.2243193E+00 ( -6.104eV) + -0.2562600E+00 ( -6.973eV) + -0.2780136E+00 ( -7.565eV) + -0.3130065E+00 ( -8.517eV) + -0.3966703E+00 ( -10.794eV) + + Total PSPW energy : -0.2084977521E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308503E+01 + main loop : 0.173667E+02 + epilogue : 0.374010E-01 + total : 0.204891E+02 + cputime/step: 0.156456E+00 ( 111 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.136304E+00 0.122797E-02 + dot products : 0.360497E+01 0.324772E-01 + geodesic : 0.330006E+01 0.297303E-01 + ffm_dgemm : 0.566416E+00 0.510285E-02 + fmf_dgemm : 0.235475E+01 0.212140E-01 + m_diagonalize : 0.565073E-01 0.509075E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.391697E+00 0.352880E-02 + local pseudopotentials : 0.561953E-03 0.506264E-05 + non-local pseudopotentials : 0.444503E+01 0.400453E-01 + hartree potentials : 0.170426E-01 0.153537E-03 + ion-ion interaction : 0.147884E+01 0.133229E-01 + structure factors : 0.126575E+00 0.114032E-02 + phase factors : 0.600815E-04 0.541275E-06 + masking and packing : 0.484412E+00 0.436407E-02 + queue fft : 0.511174E+01 0.460517E-01 + queue fft (serial) : 0.276843E+01 0.249408E-01 + queue fft (message passing): 0.190064E+01 0.171229E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:56 2011 <<< + Line search: + step= 1.00 grad=-1.0D-02 hess= 3.9D-02 energy= -208.497752 mode=bracket + new step= 0.13 predicted energy= -208.527293 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970620159035 47.99999999999999 2.9379840965049198E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.334 0.709 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.968 c= 9.745 + alpha= 85.830 beta= 97.802 gamma= 89.084 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64154572 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085140194E+03 -0.44144E-03 0.72140E-01 + 20 -0.2085147636E+03 -0.56307E-05 0.15741E-04 + 30 -0.2085147764E+03 -0.21163E-06 0.24247E-06 + 40 -0.2085147769E+03 -0.11024E-07 0.13252E-07 + 50 -0.2085147770E+03 -0.99436E-09 0.51401E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147770E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2409980865E+02 ( 0.50208E+00/electron) + hartree energy : 0.4604717273E+02 ( 0.95932E+00/electron) + exc-corr energy : -0.5250354589E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019491494E+03 ( -0.96166E+01/ion) + + kinetic (planewave) : 0.1474533149E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442977249E+03 ( -0.30062E+01/electron) + V_nl (planewave) : -0.3264844433E+01 ( -0.68018E-01/electron) + V_Coul (planewave) : 0.9209434546E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788528241E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365597364E+00 + + orbital energies: + 0.7048600E+00 ( 19.180eV) + 0.6120105E+00 ( 16.654eV) + 0.5771911E+00 ( 15.706eV) + 0.5619227E+00 ( 15.291eV) + 0.5558307E+00 ( 15.125eV) + 0.5460561E+00 ( 14.859eV) + 0.5415397E+00 ( 14.736eV) + 0.5413434E+00 ( 14.731eV) + 0.5278490E+00 ( 14.364eV) + 0.5134442E+00 ( 13.972eV) + 0.5048842E+00 ( 13.739eV) + 0.4964566E+00 ( 13.509eV) + 0.4705993E+00 ( 12.806eV) + 0.4641989E+00 ( 12.632eV) + 0.4630934E+00 ( 12.602eV) + 0.4297760E+00 ( 11.695eV) + 0.4254952E+00 ( 11.578eV) + 0.4182317E+00 ( 11.381eV) + 0.4009602E+00 ( 10.911eV) + 0.3879089E+00 ( 10.556eV) + 0.3605190E+00 ( 9.810eV) + 0.3534965E+00 ( 9.619eV) + 0.3406289E+00 ( 9.269eV) + 0.3260034E+00 ( 8.871eV) + 0.3207029E+00 ( 8.727eV) + 0.3195593E+00 ( 8.696eV) + 0.3148522E+00 ( 8.568eV) + 0.2979382E+00 ( 8.107eV) + 0.2721726E+00 ( 7.406eV) + 0.2332830E+00 ( 6.348eV) + 0.2120951E+00 ( 5.771eV) + 0.2023526E+00 ( 5.506eV) + 0.1844851E+00 ( 5.020eV) + 0.1817477E+00 ( 4.946eV) + 0.1657653E+00 ( 4.511eV) + 0.1519815E+00 ( 4.136eV) + -0.5930936E-01 ( -1.614eV) + -0.9394969E-01 ( -2.557eV) + -0.1140792E+00 ( -3.104eV) + -0.1283997E+00 ( -3.494eV) + -0.1379298E+00 ( -3.753eV) + -0.1427652E+00 ( -3.885eV) + -0.1751466E+00 ( -4.766eV) + -0.2283953E+00 ( -6.215eV) + -0.2534583E+00 ( -6.897eV) + -0.2836362E+00 ( -7.718eV) + -0.3148010E+00 ( -8.566eV) + -0.3994605E+00 ( -10.870eV) + + Total PSPW energy : -0.2085147770E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306080E+01 + main loop : 0.171401E+02 + epilogue : 0.363081E-01 + total : 0.202373E+02 + cputime/step: 0.155819E+00 ( 110 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.134907E+00 0.122643E-02 + dot products : 0.349717E+01 0.317924E-01 + geodesic : 0.335920E+01 0.305382E-01 + ffm_dgemm : 0.576711E+00 0.524282E-02 + fmf_dgemm : 0.237346E+01 0.215769E-01 + m_diagonalize : 0.576179E-01 0.523799E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.387566E+00 0.352333E-02 + local pseudopotentials : 0.556946E-03 0.506314E-05 + non-local pseudopotentials : 0.428831E+01 0.389846E-01 + hartree potentials : 0.169544E-01 0.154131E-03 + ion-ion interaction : 0.147801E+01 0.134364E-01 + structure factors : 0.124286E+00 0.112987E-02 + phase factors : 0.553131E-04 0.502846E-06 + masking and packing : 0.477926E+00 0.434478E-02 + queue fft : 0.503257E+01 0.457506E-01 + queue fft (serial) : 0.274488E+01 0.249534E-01 + queue fft (message passing): 0.185571E+01 0.168701E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.331 0.693 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.921 beta= 97.787 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64137110 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085233171E+03 -0.68014E-05 0.95744E-03 + 20 -0.2085233287E+03 -0.99364E-07 0.27691E-06 + 30 -0.2085233290E+03 -0.49459E-08 0.74346E-08 + 40 -0.2085233290E+03 -0.70618E-09 0.24811E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085233290E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2408889875E+02 ( 0.50185E+00/electron) + hartree energy : 0.4610277106E+02 ( 0.96047E+00/electron) + exc-corr energy : -0.5250548642E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018920120E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474800809E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444245845E+03 ( -0.30088E+01/electron) + V_nl (planewave) : -0.3284097926E+01 ( -0.68419E-01/electron) + V_Coul (planewave) : 0.9220554213E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788804178E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366633744E+00 + + orbital energies: + 0.7049008E+00 ( 19.181eV) + 0.6123776E+00 ( 16.664eV) + 0.5773166E+00 ( 15.710eV) + 0.5620883E+00 ( 15.295eV) + 0.5562152E+00 ( 15.136eV) + 0.5470243E+00 ( 14.885eV) + 0.5413114E+00 ( 14.730eV) + 0.5411009E+00 ( 14.724eV) + 0.5271134E+00 ( 14.344eV) + 0.5132841E+00 ( 13.967eV) + 0.5050226E+00 ( 13.742eV) + 0.4962645E+00 ( 13.504eV) + 0.4712638E+00 ( 12.824eV) + 0.4639905E+00 ( 12.626eV) + 0.4621251E+00 ( 12.575eV) + 0.4290930E+00 ( 11.676eV) + 0.4253062E+00 ( 11.573eV) + 0.4178184E+00 ( 11.370eV) + 0.4015368E+00 ( 10.926eV) + 0.3871714E+00 ( 10.536eV) + 0.3596952E+00 ( 9.788eV) + 0.3531958E+00 ( 9.611eV) + 0.3402510E+00 ( 9.259eV) + 0.3265368E+00 ( 8.886eV) + 0.3203485E+00 ( 8.717eV) + 0.3194209E+00 ( 8.692eV) + 0.3148251E+00 ( 8.567eV) + 0.2979309E+00 ( 8.107eV) + 0.2722431E+00 ( 7.408eV) + 0.2338651E+00 ( 6.364eV) + 0.2116920E+00 ( 5.760eV) + 0.2021270E+00 ( 5.500eV) + 0.1849848E+00 ( 5.034eV) + 0.1812688E+00 ( 4.933eV) + 0.1651857E+00 ( 4.495eV) + 0.1512601E+00 ( 4.116eV) + -0.6011620E-01 ( -1.636eV) + -0.9369833E-01 ( -2.550eV) + -0.1139307E+00 ( -3.100eV) + -0.1276507E+00 ( -3.474eV) + -0.1377803E+00 ( -3.749eV) + -0.1426132E+00 ( -3.881eV) + -0.1756505E+00 ( -4.780eV) + -0.2288241E+00 ( -6.227eV) + -0.2530234E+00 ( -6.885eV) + -0.2844153E+00 ( -7.739eV) + -0.3151313E+00 ( -8.575eV) + -0.3998724E+00 ( -10.881eV) + + Total PSPW energy : -0.2085233290E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304483E+01 + main loop : 0.133447E+02 + epilogue : 0.379338E-01 + total : 0.164275E+02 + cputime/step: 0.160779E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103846E+00 0.125115E-02 + dot products : 0.266032E+01 0.320520E-01 + geodesic : 0.237889E+01 0.286613E-01 + ffm_dgemm : 0.429766E+00 0.517791E-02 + fmf_dgemm : 0.186605E+01 0.224826E-01 + m_diagonalize : 0.429947E-01 0.518009E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292381E+00 0.352266E-02 + local pseudopotentials : 0.597000E-03 0.719277E-05 + non-local pseudopotentials : 0.353997E+01 0.426503E-01 + hartree potentials : 0.132527E-01 0.159672E-03 + ion-ion interaction : 0.118278E+01 0.142503E-01 + structure factors : 0.995545E-01 0.119945E-02 + phase factors : 0.641346E-04 0.772706E-06 + masking and packing : 0.372914E+00 0.449293E-02 + queue fft : 0.390359E+01 0.470312E-01 + queue fft (serial) : 0.207186E+01 0.249621E-01 + queue fft (message passing): 0.149590E+01 0.180229E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.329 0.683 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.981 beta= 97.776 gamma= 89.097 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64125543 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085279474E+03 -0.31079E-05 0.42649E-03 + 20 -0.2085279526E+03 -0.40179E-07 0.97078E-07 + 30 -0.2085279527E+03 -0.14036E-08 0.20903E-08 + 40 -0.2085279527E+03 -0.69808E-09 0.18990E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085279527E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408191776E+02 ( 0.50171E+00/electron) + hartree energy : 0.4614027855E+02 ( 0.96126E+00/electron) + exc-corr energy : -0.5250667642E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018526557E+03 ( -0.96120E+01/ion) + + kinetic (planewave) : 0.1474979775E+03 ( 0.30729E+01/electron) + V_local (planewave) : -0.1445088802E+03 ( -0.30106E+01/electron) + V_nl (planewave) : -0.3297996452E+01 ( -0.68708E-01/electron) + V_Coul (planewave) : 0.9228055709E+02 ( 0.19225E+01/electron) + V_xc. (planewave) : -0.6788974016E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367305222E+00 + + orbital energies: + 0.7049545E+00 ( 19.183eV) + 0.6124908E+00 ( 16.667eV) + 0.5772432E+00 ( 15.708eV) + 0.5623231E+00 ( 15.302eV) + 0.5565620E+00 ( 15.145eV) + 0.5476420E+00 ( 14.902eV) + 0.5411206E+00 ( 14.725eV) + 0.5409443E+00 ( 14.720eV) + 0.5267179E+00 ( 14.333eV) + 0.5131505E+00 ( 13.964eV) + 0.5051584E+00 ( 13.746eV) + 0.4961202E+00 ( 13.500eV) + 0.4717309E+00 ( 12.837eV) + 0.4637641E+00 ( 12.620eV) + 0.4616690E+00 ( 12.563eV) + 0.4287498E+00 ( 11.667eV) + 0.4251843E+00 ( 11.570eV) + 0.4175430E+00 ( 11.362eV) + 0.4019897E+00 ( 10.939eV) + 0.3868506E+00 ( 10.527eV) + 0.3589863E+00 ( 9.769eV) + 0.3530815E+00 ( 9.608eV) + 0.3400207E+00 ( 9.253eV) + 0.3269049E+00 ( 8.896eV) + 0.3201664E+00 ( 8.712eV) + 0.3193737E+00 ( 8.691eV) + 0.3148192E+00 ( 8.567eV) + 0.2979581E+00 ( 8.108eV) + 0.2723051E+00 ( 7.410eV) + 0.2341564E+00 ( 6.372eV) + 0.2113693E+00 ( 5.752eV) + 0.2019601E+00 ( 5.496eV) + 0.1852182E+00 ( 5.040eV) + 0.1808729E+00 ( 4.922eV) + 0.1648025E+00 ( 4.485eV) + 0.1507554E+00 ( 4.102eV) + -0.6063839E-01 ( -1.650eV) + -0.9346028E-01 ( -2.543eV) + -0.1138527E+00 ( -3.098eV) + -0.1271675E+00 ( -3.460eV) + -0.1376848E+00 ( -3.747eV) + -0.1425614E+00 ( -3.879eV) + -0.1759877E+00 ( -4.789eV) + -0.2291004E+00 ( -6.234eV) + -0.2527648E+00 ( -6.878eV) + -0.2849378E+00 ( -7.754eV) + -0.3153865E+00 ( -8.582eV) + -0.4001584E+00 ( -10.889eV) + + Total PSPW energy : -0.2085279527E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304426E+01 + main loop : 0.121554E+02 + epilogue : 0.368240E-01 + total : 0.152365E+02 + cputime/step: 0.164262E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.930507E-01 0.125744E-02 + dot products : 0.240488E+01 0.324984E-01 + geodesic : 0.223006E+01 0.301360E-01 + ffm_dgemm : 0.383771E+00 0.518609E-02 + fmf_dgemm : 0.170898E+01 0.230944E-01 + m_diagonalize : 0.389993E-01 0.527018E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260349E+00 0.351823E-02 + local pseudopotentials : 0.579834E-03 0.783559E-05 + non-local pseudopotentials : 0.320207E+01 0.432713E-01 + hartree potentials : 0.116804E-01 0.157843E-03 + ion-ion interaction : 0.118261E+01 0.159812E-01 + structure factors : 0.930123E-01 0.125692E-02 + phase factors : 0.650883E-04 0.879571E-06 + masking and packing : 0.330209E+00 0.446228E-02 + queue fft : 0.346215E+01 0.467858E-01 + queue fft (serial) : 0.185202E+01 0.250273E-01 + queue fft (message passing): 0.130895E+01 0.176885E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995588910348 48.00000000000000 4.4110896517679521E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.105 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.327 0.673 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.041 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.717 b= 10.969 c= 9.745 + alpha= 86.042 beta= 97.766 gamma= 89.102 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64114035 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214581E+03 -0.25989E-05 0.43015E-03 + 20 -0.2085214626E+03 -0.37737E-07 0.97354E-07 + 30 -0.2085214627E+03 -0.18739E-08 0.22986E-08 + 40 -0.2085214627E+03 -0.84945E-09 0.40196E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214627E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2407632847E+02 ( 0.50159E+00/electron) + hartree energy : 0.4616835143E+02 ( 0.96184E+00/electron) + exc-corr energy : -0.5250567860E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018122962E+03 ( -0.96101E+01/ion) + + kinetic (planewave) : 0.1474841883E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1445649473E+03 ( -0.30118E+01/electron) + V_nl (planewave) : -0.3291080355E+01 ( -0.68564E-01/electron) + V_Coul (planewave) : 0.9233670285E+02 ( 0.19237E+01/electron) + V_xc. (planewave) : -0.6788853503E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8367531547E+00 + + orbital energies: + 0.7049956E+00 ( 19.184eV) + 0.6125788E+00 ( 16.669eV) + 0.5773283E+00 ( 15.710eV) + 0.5624870E+00 ( 15.306eV) + 0.5567497E+00 ( 15.150eV) + 0.5485920E+00 ( 14.928eV) + 0.5410749E+00 ( 14.724eV) + 0.5408414E+00 ( 14.717eV) + 0.5263630E+00 ( 14.323eV) + 0.5130590E+00 ( 13.961eV) + 0.5052143E+00 ( 13.748eV) + 0.4959149E+00 ( 13.495eV) + 0.4724959E+00 ( 12.857eV) + 0.4636720E+00 ( 12.617eV) + 0.4612298E+00 ( 12.551eV) + 0.4284336E+00 ( 11.658eV) + 0.4251009E+00 ( 11.568eV) + 0.4173029E+00 ( 11.355eV) + 0.4023633E+00 ( 10.949eV) + 0.3866495E+00 ( 10.521eV) + 0.3584840E+00 ( 9.755eV) + 0.3529669E+00 ( 9.605eV) + 0.3397811E+00 ( 9.246eV) + 0.3273075E+00 ( 8.907eV) + 0.3199787E+00 ( 8.707eV) + 0.3193354E+00 ( 8.690eV) + 0.3149574E+00 ( 8.570eV) + 0.2980539E+00 ( 8.111eV) + 0.2724020E+00 ( 7.412eV) + 0.2345247E+00 ( 6.382eV) + 0.2111080E+00 ( 5.745eV) + 0.2018567E+00 ( 5.493eV) + 0.1854574E+00 ( 5.047eV) + 0.1805371E+00 ( 4.913eV) + 0.1645135E+00 ( 4.477eV) + 0.1502644E+00 ( 4.089eV) + -0.6126593E-01 ( -1.667eV) + -0.9336673E-01 ( -2.541eV) + -0.1138806E+00 ( -3.099eV) + -0.1267822E+00 ( -3.450eV) + -0.1376792E+00 ( -3.746eV) + -0.1426592E+00 ( -3.882eV) + -0.1763907E+00 ( -4.800eV) + -0.2294499E+00 ( -6.244eV) + -0.2525962E+00 ( -6.874eV) + -0.2855200E+00 ( -7.769eV) + -0.3157143E+00 ( -8.591eV) + -0.4005060E+00 ( -10.898eV) + + Total PSPW energy : -0.2085214627E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306035E+01 + main loop : 0.120684E+02 + epilogue : 0.366359E-01 + total : 0.151654E+02 + cputime/step: 0.158795E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.948174E-01 0.124760E-02 + dot products : 0.233009E+01 0.306590E-01 + geodesic : 0.210797E+01 0.277365E-01 + ffm_dgemm : 0.390538E+00 0.513866E-02 + fmf_dgemm : 0.168354E+01 0.221519E-01 + m_diagonalize : 0.397117E-01 0.522523E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267637E+00 0.352154E-02 + local pseudopotentials : 0.598907E-03 0.788036E-05 + non-local pseudopotentials : 0.313950E+01 0.413092E-01 + hartree potentials : 0.121324E-01 0.159637E-03 + ion-ion interaction : 0.118274E+01 0.155624E-01 + structure factors : 0.933795E-01 0.122868E-02 + phase factors : 0.696182E-04 0.916029E-06 + masking and packing : 0.340001E+00 0.447370E-02 + queue fft : 0.354902E+01 0.466976E-01 + queue fft (serial) : 0.190479E+01 0.250630E-01 + queue fft (message passing): 0.133929E+01 0.176222E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:03 2011 <<< +warning: line search wanted E= -208.527293 found E= -208.514777 Flipped sign to alpha=-0.03 + + -------- + Step 62 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99483075 5.47505768 3.02302924 + 2 Si 14.0000 4.39296564 6.28267662 6.60638124 + 3 Si 14.0000 1.97951480 9.99966901 3.34889893 + 4 Si 14.0000 3.40828158 1.75806530 6.28051154 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29798478 9.12548389 8.76403595 + 7 Mg 12.0000 4.08981160 2.63225042 0.86537453 + 8 O 8.0000 0.11012317 8.30087319 1.66904230 + 9 O 8.0000 5.27767321 3.45686111 7.96036818 + 10 O 8.0000 3.45949445 7.24430030 3.50349995 + 11 O 8.0000 1.92830193 4.51343400 6.12591053 + 12 O 8.0000 0.63594606 5.80104092 9.55986455 + 13 O 8.0000 4.75185033 5.95669338 0.06954593 + 14 O 8.0000 1.28136029 2.09191231 2.34823862 + 15 O 8.0000 4.10643609 9.66582199 7.28117186 + 16 O 8.0000 4.61330514 0.33862635 3.58818404 + 17 O 8.0000 0.77449124 11.41910796 6.04122644 + 18 O 8.0000 0.16862938 7.68050370 5.66728433 + 19 O 8.0000 5.21916700 4.07723060 3.96212615 + 20 H 1.0000 5.64361800 9.15981554 4.87755759 + 21 H 1.0000 -0.25582162 2.59791877 4.75185289 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.329 0.683 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.981 beta= 97.776 gamma= 89.097 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.329 0.683 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.981 beta= 97.776 gamma= 89.097 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64125543 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085279474E+03 -0.30258E-05 0.43075E-03 + 20 -0.2085279526E+03 -0.40792E-07 0.11364E-06 + 30 -0.2085279527E+03 -0.17486E-08 0.24154E-08 + 40 -0.2085279527E+03 -0.79524E-09 0.40016E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085279527E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408193400E+02 ( 0.50171E+00/electron) + hartree energy : 0.4614029549E+02 ( 0.96126E+00/electron) + exc-corr energy : -0.5250667842E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018526557E+03 ( -0.96120E+01/ion) + + kinetic (planewave) : 0.1474979824E+03 ( 0.30729E+01/electron) + V_local (planewave) : -0.1445089060E+03 ( -0.30106E+01/electron) + V_nl (planewave) : -0.3297990551E+01 ( -0.68708E-01/electron) + V_Coul (planewave) : 0.9228059098E+02 ( 0.19225E+01/electron) + V_xc. (planewave) : -0.6788974286E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367304176E+00 + + orbital energies: + 0.7049539E+00 ( 19.183eV) + 0.6124908E+00 ( 16.667eV) + 0.5772440E+00 ( 15.708eV) + 0.5623229E+00 ( 15.302eV) + 0.5565616E+00 ( 15.145eV) + 0.5476414E+00 ( 14.902eV) + 0.5411206E+00 ( 14.725eV) + 0.5409442E+00 ( 14.720eV) + 0.5267182E+00 ( 14.333eV) + 0.5131511E+00 ( 13.964eV) + 0.5051586E+00 ( 13.746eV) + 0.4961204E+00 ( 13.500eV) + 0.4717308E+00 ( 12.837eV) + 0.4637646E+00 ( 12.620eV) + 0.4616695E+00 ( 12.563eV) + 0.4287501E+00 ( 11.667eV) + 0.4251851E+00 ( 11.570eV) + 0.4175429E+00 ( 11.362eV) + 0.4019891E+00 ( 10.939eV) + 0.3868508E+00 ( 10.527eV) + 0.3589867E+00 ( 9.769eV) + 0.3530819E+00 ( 9.608eV) + 0.3400210E+00 ( 9.253eV) + 0.3269044E+00 ( 8.896eV) + 0.3201668E+00 ( 8.712eV) + 0.3193742E+00 ( 8.691eV) + 0.3148193E+00 ( 8.567eV) + 0.2979581E+00 ( 8.108eV) + 0.2723053E+00 ( 7.410eV) + 0.2341561E+00 ( 6.372eV) + 0.2113697E+00 ( 5.752eV) + 0.2019606E+00 ( 5.496eV) + 0.1852180E+00 ( 5.040eV) + 0.1808734E+00 ( 4.922eV) + 0.1648030E+00 ( 4.485eV) + 0.1507560E+00 ( 4.102eV) + -0.6063799E-01 ( -1.650eV) + -0.9346111E-01 ( -2.543eV) + -0.1138517E+00 ( -3.098eV) + -0.1271682E+00 ( -3.460eV) + -0.1376840E+00 ( -3.747eV) + -0.1425618E+00 ( -3.879eV) + -0.1759868E+00 ( -4.789eV) + -0.2291001E+00 ( -6.234eV) + -0.2527651E+00 ( -6.878eV) + -0.2849371E+00 ( -7.754eV) + -0.3153864E+00 ( -8.582eV) + -0.4001579E+00 ( -10.889eV) + + Total PSPW energy : -0.2085279527E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00219 0.00183 0.00718 ) + 2 Si ( 0.00219 -0.00183 -0.00718 ) + 3 Si ( 0.00427 -0.00551 -0.00244 ) + 4 Si ( -0.00427 0.00551 0.00244 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00523 -0.00230 -0.00013 ) + 7 Mg ( 0.00523 0.00230 0.00013 ) + 8 O ( -0.00054 0.00690 -0.00508 ) + 9 O ( 0.00054 -0.00690 0.00508 ) + 10 O ( 0.00524 0.00701 -0.00341 ) + 11 O ( -0.00524 -0.00701 0.00341 ) + 12 O ( -0.00212 -0.00884 -0.00629 ) + 13 O ( 0.00212 0.00884 0.00629 ) + 14 O ( -0.00315 -0.00149 -0.00338 ) + 15 O ( 0.00315 0.00149 0.00338 ) + 16 O ( 0.00090 -0.01870 0.00486 ) + 17 O ( -0.00090 0.01870 -0.00486 ) + 18 O ( -0.00773 0.00311 -0.01179 ) + 19 O ( 0.00773 -0.00311 0.01179 ) + 20 H ( -0.00236 0.00233 0.00355 ) + 21 H ( 0.00236 -0.00233 -0.00355 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.460591E-01 + |F|/nion = 0.219329E-02 + max|Fatom|= 0.193437E-01 ( 0.995eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00595 -0.00890 0.01440 ) + ( -0.01658 0.00442 -0.01723 ) + ( 0.02091 -0.01541 0.00130 ) + =================================================== + |S| = 0.39868E-01 + pressure = -.757E-04 au + = -.223E-01 Mbar + = -.223E+01 GPa + = -.220E+05 atm + + + dE/da = -0.00621 + dE/db = 0.00442 + dE/dc = -0.00189 + dE/dalpha = 0.17061 + dE/dbeta = -0.14083 + dE/dgamma = 0.12098 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304184E+01 + main loop : 0.171126E+02 + epilogue : 0.378308E-01 + total : 0.201922E+02 + cputime/step: 0.219392E+00 ( 78 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.123791E+00 0.158707E-02 + dot products : 0.267621E+01 0.343104E-01 + geodesic : 0.230787E+01 0.295881E-01 + ffm_dgemm : 0.392522E+00 0.503233E-02 + fmf_dgemm : 0.175015E+01 0.224378E-01 + m_diagonalize : 0.392351E-01 0.503014E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275169E+00 0.352781E-02 + local pseudopotentials : 0.432181E-02 0.554079E-04 + non-local pseudopotentials : 0.358088E+01 0.459088E-01 + hartree potentials : 0.119340E-01 0.153001E-03 + ion-ion interaction : 0.214117E+01 0.274508E-01 + structure factors : 0.110779E+00 0.142025E-02 + phase factors : 0.779629E-04 0.999524E-06 + masking and packing : 0.363919E+00 0.466563E-02 + queue fft : 0.364171E+01 0.466886E-01 + queue fft (serial) : 0.196872E+01 0.252401E-01 + queue fft (message passing): 0.136244E+01 0.174672E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 62 -208.52795274 -1.4D-03 0.20514 0.06284 0.00018 0.00061 3968.0 + ok ok + + Taking step in negative mode 1 eval=-1.5D+01 grad= 1.6D-01 step=-1.1D-02 + Restricting large step in mode 2 eval= 2.9D-01 step= 6.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.21 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970885608914 48.00000000000001 2.9114391085727220E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.109 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.340 0.726 9.625 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.730 beta= 97.831 gamma= 89.069 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64177815 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084903475E+03 -0.10713E-02 0.20151E+00 + - 10 steepest descent iterations performed + 20 -0.2084921187E+03 -0.99378E-05 0.36312E-04 + 30 -0.2084921413E+03 -0.25397E-06 0.64209E-06 + 40 -0.2084921421E+03 -0.10922E-07 0.22124E-07 + 50 -0.2084921421E+03 -0.99529E-09 0.89190E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084921421E+03 ( -0.99282E+01/ion) + total orbital energy: 0.2416287384E+02 ( 0.50339E+00/electron) + hartree energy : 0.4574533546E+02 ( 0.95303E+00/electron) + exc-corr energy : -0.5249863091E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2022883369E+03 ( -0.96328E+01/ion) + + kinetic (planewave) : 0.1474314545E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1436733525E+03 ( -0.29932E+01/electron) + V_nl (planewave) : -0.3208611764E+01 ( -0.66846E-01/electron) + V_Coul (planewave) : 0.9149067091E+02 ( 0.19061E+01/electron) + V_xc. (planewave) : -0.6787728731E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8361077429E+00 + + orbital energies: + 0.7019521E+00 ( 19.101eV) + 0.6112162E+00 ( 16.632eV) + 0.5788141E+00 ( 15.750eV) + 0.5607287E+00 ( 15.258eV) + 0.5570906E+00 ( 15.159eV) + 0.5491924E+00 ( 14.944eV) + 0.5374186E+00 ( 14.624eV) + 0.5365663E+00 ( 14.601eV) + 0.5308185E+00 ( 14.444eV) + 0.5116887E+00 ( 13.924eV) + 0.5011991E+00 ( 13.638eV) + 0.4963295E+00 ( 13.506eV) + 0.4751004E+00 ( 12.928eV) + 0.4732693E+00 ( 12.878eV) + 0.4555235E+00 ( 12.396eV) + 0.4324037E+00 ( 11.766eV) + 0.4296920E+00 ( 11.693eV) + 0.4162220E+00 ( 11.326eV) + 0.3953181E+00 ( 10.757eV) + 0.3889766E+00 ( 10.585eV) + 0.3681706E+00 ( 10.019eV) + 0.3583610E+00 ( 9.752eV) + 0.3444030E+00 ( 9.372eV) + 0.3269560E+00 ( 8.897eV) + 0.3253727E+00 ( 8.854eV) + 0.3143457E+00 ( 8.554eV) + 0.3084698E+00 ( 8.394eV) + 0.3007980E+00 ( 8.185eV) + 0.2708342E+00 ( 7.370eV) + 0.2250410E+00 ( 6.124eV) + 0.2160610E+00 ( 5.879eV) + 0.2072641E+00 ( 5.640eV) + 0.1853872E+00 ( 5.045eV) + 0.1750513E+00 ( 4.763eV) + 0.1705822E+00 ( 4.642eV) + 0.1614155E+00 ( 4.392eV) + -0.4205958E-01 ( -1.145eV) + -0.9906927E-01 ( -2.696eV) + -0.1150557E+00 ( -3.131eV) + -0.1268897E+00 ( -3.453eV) + -0.1400277E+00 ( -3.810eV) + -0.1600510E+00 ( -4.355eV) + -0.1668254E+00 ( -4.540eV) + -0.2235224E+00 ( -6.082eV) + -0.2574259E+00 ( -7.005eV) + -0.2747462E+00 ( -7.476eV) + -0.3144672E+00 ( -8.557eV) + -0.3964564E+00 ( -10.788eV) + + Total PSPW energy : -0.2084921421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306434E+01 + main loop : 0.177042E+02 + epilogue : 0.376170E-01 + total : 0.208062E+02 + cputime/step: 0.151318E+00 ( 117 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.142797E+00 0.122049E-02 + dot products : 0.363560E+01 0.310735E-01 + geodesic : 0.299518E+01 0.255998E-01 + ffm_dgemm : 0.694629E+00 0.593700E-02 + fmf_dgemm : 0.235017E+01 0.200869E-01 + m_diagonalize : 0.564871E-01 0.482796E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.412293E+00 0.352387E-02 + local pseudopotentials : 0.555992E-03 0.475207E-05 + non-local pseudopotentials : 0.461200E+01 0.394188E-01 + hartree potentials : 0.165744E-01 0.141661E-03 + ion-ion interaction : 0.147875E+01 0.126389E-01 + structure factors : 0.129122E+00 0.110360E-02 + phase factors : 0.610352E-04 0.521668E-06 + masking and packing : 0.505425E+00 0.431987E-02 + queue fft : 0.534713E+01 0.457020E-01 + queue fft (serial) : 0.291531E+01 0.249172E-01 + queue fft (message passing): 0.197084E+01 0.168448E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:44 2011 <<< + Line search: + step= 0.21 grad=-5.5D-02 hess= 1.0D+00 energy= -208.492142 mode=bracket + new step= 0.03 predicted energy= -208.528680 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995887789683 47.99999999999999 4.1122103169755064E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.950 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085243051E+03 -0.84880E-03 0.15567E+00 + 20 -0.2085257424E+03 -0.12171E-04 0.32110E-04 + 30 -0.2085257713E+03 -0.48505E-06 0.53818E-06 + 40 -0.2085257726E+03 -0.22017E-07 0.27864E-07 + 50 -0.2085257727E+03 -0.16405E-08 0.11555E-08 + 60 -0.2085257727E+03 -0.97705E-09 0.17835E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085257727E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2410121383E+02 ( 0.50211E+00/electron) + hartree energy : 0.4607206376E+02 ( 0.95983E+00/electron) + exc-corr energy : -0.5250323797E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019366705E+03 ( -0.96160E+01/ion) + + kinetic (planewave) : 0.1474731053E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1443506732E+03 ( -0.30073E+01/electron) + V_nl (planewave) : -0.3280360130E+01 ( -0.68341E-01/electron) + V_Coul (planewave) : 0.9214412752E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6788498570E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365721412E+00 + + orbital energies: + 0.7047012E+00 ( 19.176eV) + 0.6118929E+00 ( 16.651eV) + 0.5772748E+00 ( 15.709eV) + 0.5618142E+00 ( 15.288eV) + 0.5558821E+00 ( 15.126eV) + 0.5454300E+00 ( 14.842eV) + 0.5415538E+00 ( 14.737eV) + 0.5411286E+00 ( 14.725eV) + 0.5279532E+00 ( 14.366eV) + 0.5130970E+00 ( 13.962eV) + 0.5049301E+00 ( 13.740eV) + 0.4964963E+00 ( 13.510eV) + 0.4702766E+00 ( 12.797eV) + 0.4643856E+00 ( 12.637eV) + 0.4632763E+00 ( 12.606eV) + 0.4296716E+00 ( 11.692eV) + 0.4256447E+00 ( 11.582eV) + 0.4177983E+00 ( 11.369eV) + 0.4009504E+00 ( 10.911eV) + 0.3876128E+00 ( 10.548eV) + 0.3604122E+00 ( 9.807eV) + 0.3536903E+00 ( 9.624eV) + 0.3406560E+00 ( 9.270eV) + 0.3253616E+00 ( 8.854eV) + 0.3209923E+00 ( 8.735eV) + 0.3197028E+00 ( 8.700eV) + 0.3148316E+00 ( 8.567eV) + 0.2983216E+00 ( 8.118eV) + 0.2722303E+00 ( 7.408eV) + 0.2330180E+00 ( 6.341eV) + 0.2122604E+00 ( 5.776eV) + 0.2023707E+00 ( 5.507eV) + 0.1844145E+00 ( 5.018eV) + 0.1815501E+00 ( 4.940eV) + 0.1659565E+00 ( 4.516eV) + 0.1524188E+00 ( 4.148eV) + -0.5852804E-01 ( -1.593eV) + -0.9432008E-01 ( -2.567eV) + -0.1140530E+00 ( -3.104eV) + -0.1285860E+00 ( -3.499eV) + -0.1377313E+00 ( -3.748eV) + -0.1425349E+00 ( -3.879eV) + -0.1747633E+00 ( -4.756eV) + -0.2282268E+00 ( -6.210eV) + -0.2535966E+00 ( -6.901eV) + -0.2831552E+00 ( -7.705eV) + -0.3146117E+00 ( -8.561eV) + -0.3992444E+00 ( -10.864eV) + + Total PSPW energy : -0.2085257727E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305832E+01 + main loop : 0.192167E+02 + epilogue : 0.369740E-01 + total : 0.223120E+02 + cputime/step: 0.158815E+00 ( 121 evalulations, 52 linesearches) + + +Time spent doing total step + FFTs : 0.148700E+00 0.122893E-02 + dot products : 0.392752E+01 0.324588E-01 + geodesic : 0.367947E+01 0.304088E-01 + ffm_dgemm : 0.612404E+00 0.506119E-02 + fmf_dgemm : 0.259231E+01 0.214241E-01 + m_diagonalize : 0.614724E-01 0.508036E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.426789E+00 0.352718E-02 + local pseudopotentials : 0.565052E-03 0.466985E-05 + non-local pseudopotentials : 0.488371E+01 0.403612E-01 + hartree potentials : 0.190268E-01 0.157246E-03 + ion-ion interaction : 0.177443E+01 0.146647E-01 + structure factors : 0.143708E+00 0.118767E-02 + phase factors : 0.648499E-04 0.535949E-06 + masking and packing : 0.527913E+00 0.436292E-02 + queue fft : 0.558656E+01 0.461699E-01 + queue fft (serial) : 0.302016E+01 0.249600E-01 + queue fft (message passing): 0.208657E+01 0.172444E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.973 beta= 97.778 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64127143 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085282742E+03 -0.10507E-04 0.17141E-02 + 20 -0.2085282920E+03 -0.15880E-06 0.36060E-06 + 30 -0.2085282924E+03 -0.75863E-08 0.82973E-08 + 40 -0.2085282925E+03 -0.81897E-09 0.35308E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085282925E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408691434E+02 ( 0.50181E+00/electron) + hartree energy : 0.4612354417E+02 ( 0.96091E+00/electron) + exc-corr energy : -0.5250592447E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018744338E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474941393E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444701086E+03 ( -0.30098E+01/electron) + V_nl (planewave) : -0.3295509016E+01 ( -0.68656E-01/electron) + V_Coul (planewave) : 0.9224708835E+02 ( 0.19218E+01/electron) + V_xc. (planewave) : -0.6788869568E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366923970E+00 + + orbital energies: + 0.7048973E+00 ( 19.181eV) + 0.6123340E+00 ( 16.663eV) + 0.5772209E+00 ( 15.707eV) + 0.5621906E+00 ( 15.298eV) + 0.5563843E+00 ( 15.140eV) + 0.5470936E+00 ( 14.887eV) + 0.5411362E+00 ( 14.725eV) + 0.5410405E+00 ( 14.723eV) + 0.5270099E+00 ( 14.341eV) + 0.5131360E+00 ( 13.963eV) + 0.5051324E+00 ( 13.745eV) + 0.4962310E+00 ( 13.503eV) + 0.4713417E+00 ( 12.826eV) + 0.4639319E+00 ( 12.624eV) + 0.4620762E+00 ( 12.574eV) + 0.4289847E+00 ( 11.673eV) + 0.4252889E+00 ( 11.573eV) + 0.4175925E+00 ( 11.363eV) + 0.4017416E+00 ( 10.932eV) + 0.3870285E+00 ( 10.532eV) + 0.3593362E+00 ( 9.778eV) + 0.3532239E+00 ( 9.612eV) + 0.3401888E+00 ( 9.257eV) + 0.3265038E+00 ( 8.885eV) + 0.3203746E+00 ( 8.718eV) + 0.3194775E+00 ( 8.693eV) + 0.3148219E+00 ( 8.567eV) + 0.2980580E+00 ( 8.111eV) + 0.2722765E+00 ( 7.409eV) + 0.2338702E+00 ( 6.364eV) + 0.2115914E+00 ( 5.758eV) + 0.2020574E+00 ( 5.498eV) + 0.1850268E+00 ( 5.035eV) + 0.1810497E+00 ( 4.927eV) + 0.1650834E+00 ( 4.492eV) + 0.1511808E+00 ( 4.114eV) + -0.6010314E-01 ( -1.636eV) + -0.9366849E-01 ( -2.549eV) + -0.1138952E+00 ( -3.099eV) + -0.1275369E+00 ( -3.470eV) + -0.1376819E+00 ( -3.747eV) + -0.1425012E+00 ( -3.878eV) + -0.1756716E+00 ( -4.780eV) + -0.2288728E+00 ( -6.228eV) + -0.2529680E+00 ( -6.884eV) + -0.2844755E+00 ( -7.741eV) + -0.3151669E+00 ( -8.576eV) + -0.3999146E+00 ( -10.882eV) + + Total PSPW energy : -0.2085282925E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305989E+01 + main loop : 0.139257E+02 + epilogue : 0.368171E-01 + total : 0.170224E+02 + cputime/step: 0.160065E+00 ( 87 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.109016E+00 0.125306E-02 + dot products : 0.277369E+01 0.318815E-01 + geodesic : 0.262717E+01 0.301974E-01 + ffm_dgemm : 0.442463E+00 0.508578E-02 + fmf_dgemm : 0.199222E+01 0.228991E-01 + m_diagonalize : 0.447199E-01 0.514022E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.307911E+00 0.353921E-02 + local pseudopotentials : 0.562906E-03 0.647019E-05 + non-local pseudopotentials : 0.365669E+01 0.420309E-01 + hartree potentials : 0.139704E-01 0.160579E-03 + ion-ion interaction : 0.118872E+01 0.136635E-01 + structure factors : 0.100551E+00 0.115576E-02 + phase factors : 0.631809E-04 0.726218E-06 + masking and packing : 0.382603E+00 0.439773E-02 + queue fft : 0.405490E+01 0.466081E-01 + queue fft (serial) : 0.219109E+01 0.251849E-01 + queue fft (message passing): 0.151513E+01 0.174152E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:23 2011 <<< +warning: line search wanted E= -208.528680 found E= -208.525773 Backtracked to alpha= 0.01 + + -------- + Step 63 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99461603 5.47548692 3.02491508 + 2 Si 14.0000 4.39294489 6.28359127 6.60435827 + 3 Si 14.0000 1.98032059 10.00023163 3.34821418 + 4 Si 14.0000 3.40724034 1.75884656 6.28105917 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29638897 9.12627876 8.76331957 + 7 Mg 12.0000 4.09117196 2.63279943 0.86595378 + 8 O 8.0000 0.10909481 8.30205616 1.66783610 + 9 O 8.0000 5.27846612 3.45702203 7.96143725 + 10 O 8.0000 3.45835865 7.24496382 3.50337744 + 11 O 8.0000 1.92920228 4.51411437 6.12589591 + 12 O 8.0000 0.63591009 5.80253502 9.55791400 + 13 O 8.0000 4.75165083 5.95654317 0.07135935 + 14 O 8.0000 1.28148672 2.09296333 2.34652910 + 15 O 8.0000 4.10607421 9.66611486 7.28274425 + 16 O 8.0000 4.61403185 0.33643432 3.58878058 + 17 O 8.0000 0.77352908 11.42264387 6.04049277 + 18 O 8.0000 0.16555603 7.68199972 5.66681947 + 19 O 8.0000 5.22200490 4.07707847 3.96245388 + 20 H 1.0000 5.63799430 9.16967308 4.87704736 + 21 H 1.0000 -0.25043338 2.58940511 4.75222599 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.973 beta= 97.778 gamma= 89.096 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:23 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.973 beta= 97.778 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64127143 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085282925E+03 -0.41065E-09 0.43605E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085282925E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408691498E+02 ( 0.50181E+00/electron) + hartree energy : 0.4612354485E+02 ( 0.96091E+00/electron) + exc-corr energy : -0.5250592458E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018744338E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474941404E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444701095E+03 ( -0.30098E+01/electron) + V_nl (planewave) : -0.3295509793E+01 ( -0.68656E-01/electron) + V_Coul (planewave) : 0.9224708970E+02 ( 0.19218E+01/electron) + V_xc. (planewave) : -0.6788869583E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366923940E+00 + + orbital energies: + 0.7048972E+00 ( 19.181eV) + 0.6123340E+00 ( 16.663eV) + 0.5772209E+00 ( 15.707eV) + 0.5621906E+00 ( 15.298eV) + 0.5563843E+00 ( 15.140eV) + 0.5470936E+00 ( 14.887eV) + 0.5411362E+00 ( 14.725eV) + 0.5410405E+00 ( 14.723eV) + 0.5270099E+00 ( 14.341eV) + 0.5131360E+00 ( 13.963eV) + 0.5051324E+00 ( 13.745eV) + 0.4962310E+00 ( 13.503eV) + 0.4713417E+00 ( 12.826eV) + 0.4639319E+00 ( 12.624eV) + 0.4620762E+00 ( 12.574eV) + 0.4289847E+00 ( 11.673eV) + 0.4252889E+00 ( 11.573eV) + 0.4175925E+00 ( 11.363eV) + 0.4017416E+00 ( 10.932eV) + 0.3870285E+00 ( 10.532eV) + 0.3593362E+00 ( 9.778eV) + 0.3532239E+00 ( 9.612eV) + 0.3401888E+00 ( 9.257eV) + 0.3265038E+00 ( 8.885eV) + 0.3203746E+00 ( 8.718eV) + 0.3194775E+00 ( 8.693eV) + 0.3148219E+00 ( 8.567eV) + 0.2980580E+00 ( 8.111eV) + 0.2722766E+00 ( 7.409eV) + 0.2338702E+00 ( 6.364eV) + 0.2115914E+00 ( 5.758eV) + 0.2020574E+00 ( 5.498eV) + 0.1850268E+00 ( 5.035eV) + 0.1810497E+00 ( 4.927eV) + 0.1650834E+00 ( 4.492eV) + 0.1511808E+00 ( 4.114eV) + -0.6010316E-01 ( -1.636eV) + -0.9366849E-01 ( -2.549eV) + -0.1138952E+00 ( -3.099eV) + -0.1275369E+00 ( -3.470eV) + -0.1376818E+00 ( -3.747eV) + -0.1425012E+00 ( -3.878eV) + -0.1756716E+00 ( -4.780eV) + -0.2288728E+00 ( -6.228eV) + -0.2529680E+00 ( -6.884eV) + -0.2844755E+00 ( -7.741eV) + -0.3151669E+00 ( -8.576eV) + -0.3999146E+00 ( -10.882eV) + + Total PSPW energy : -0.2085282925E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00205 0.00229 0.00622 ) + 2 Si ( 0.00205 -0.00229 -0.00622 ) + 3 Si ( 0.00308 -0.00625 -0.00290 ) + 4 Si ( -0.00308 0.00625 0.00290 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00510 -0.00248 -0.00024 ) + 7 Mg ( 0.00510 0.00248 0.00024 ) + 8 O ( 0.00020 0.00580 -0.00388 ) + 9 O ( -0.00020 -0.00580 0.00388 ) + 10 O ( 0.00530 0.00650 -0.00341 ) + 11 O ( -0.00530 -0.00650 0.00341 ) + 12 O ( -0.00189 -0.00901 -0.00498 ) + 13 O ( 0.00189 0.00901 0.00498 ) + 14 O ( -0.00305 -0.00236 -0.00210 ) + 15 O ( 0.00305 0.00236 0.00210 ) + 16 O ( 0.00147 -0.01655 0.00510 ) + 17 O ( -0.00147 0.01655 -0.00510 ) + 18 O ( -0.00666 0.00367 -0.01195 ) + 19 O ( 0.00666 -0.00367 0.01195 ) + 20 H ( -0.00208 0.00195 0.00324 ) + 21 H ( 0.00208 -0.00195 -0.00324 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.428474E-01 + |F|/nion = 0.204035E-02 + max|Fatom|= 0.173766E-01 ( 0.894eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00686 -0.00923 0.01433 ) + ( -0.01715 0.00480 -0.01732 ) + ( 0.02087 -0.01551 0.00165 ) + =================================================== + |S| = 0.40419E-01 + pressure = -.136E-03 au + = -.402E-01 Mbar + = -.402E+01 GPa + = -.396E+05 atm + + + dE/da = -0.00713 + dE/db = 0.00480 + dE/dc = -0.00154 + dE/dalpha = 0.17169 + dE/dbeta = -0.14060 + dE/dgamma = 0.12477 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224905E+00 + main loop : 0.554936E+01 + epilogue : 0.370431E-01 + total : 0.581130E+01 + cputime/step: 0.138734E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341258E-01 0.853145E-02 + dot products : 0.331554E+00 0.828885E-01 + geodesic : 0.431018E-01 0.107754E-01 + ffm_dgemm : 0.129201E-01 0.323004E-02 + fmf_dgemm : 0.400243E-01 0.100061E-01 + m_diagonalize : 0.236511E-02 0.591278E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141721E-01 0.354302E-02 + local pseudopotentials : 0.426626E-02 0.106657E-02 + non-local pseudopotentials : 0.543083E+00 0.135771E+00 + hartree potentials : 0.597000E-03 0.149250E-03 + ion-ion interaction : 0.124912E+01 0.312281E+00 + structure factors : 0.310001E-01 0.775003E-02 + phase factors : 0.653267E-04 0.163317E-04 + masking and packing : 0.447073E-01 0.111768E-01 + queue fft : 0.179181E+00 0.447952E-01 + queue fft (serial) : 0.102648E+00 0.256619E-01 + queue fft (message passing): 0.622149E-01 0.155537E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 63 -208.52829245 -3.4D-04 0.18150 0.05974 0.00024 0.00085 4034.0 + ok ok + + Taking step in negative mode 1 eval=-1.6D+01 grad= 1.7D-01 step=-1.0D-02 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99957419472935 48.00000000000000 4.2580527065183560E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.114 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.356 0.786 9.618 > + reciprocal: b1=< 0.934 0.000 0.132 > + b2=< -0.010 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.964 c= 9.745 + alpha= 85.375 beta= 97.916 gamma= 89.030 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64258085 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084991669E+03 -0.76372E-04 0.97017E-02 + 20 -0.2084992956E+03 -0.86348E-06 0.25093E-05 + 30 -0.2084992974E+03 -0.24303E-07 0.36615E-07 + 40 -0.2084992975E+03 -0.13472E-08 0.12124E-08 + 50 -0.2084992975E+03 -0.73861E-09 0.13968E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084992975E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2415047405E+02 ( 0.50313E+00/electron) + hartree energy : 0.4597932268E+02 ( 0.95790E+00/electron) + exc-corr energy : -0.5250024462E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020506464E+03 ( -0.96215E+01/ion) + + kinetic (planewave) : 0.1474152062E+03 ( 0.30712E+01/electron) + V_local (planewave) : -0.1440972540E+03 ( -0.30020E+01/electron) + V_nl (planewave) : -0.3245681403E+01 ( -0.67618E-01/electron) + V_Coul (planewave) : 0.9195864536E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6788044219E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361737933E+00 + + orbital energies: + 0.7033532E+00 ( 19.139eV) + 0.6114808E+00 ( 16.639eV) + 0.5772672E+00 ( 15.708eV) + 0.5620313E+00 ( 15.294eV) + 0.5572969E+00 ( 15.165eV) + 0.5449622E+00 ( 14.829eV) + 0.5440050E+00 ( 14.803eV) + 0.5423266E+00 ( 14.758eV) + 0.5296850E+00 ( 14.414eV) + 0.5142487E+00 ( 13.994eV) + 0.5044721E+00 ( 13.727eV) + 0.4953257E+00 ( 13.479eV) + 0.4705937E+00 ( 12.806eV) + 0.4650937E+00 ( 12.656eV) + 0.4641549E+00 ( 12.630eV) + 0.4316676E+00 ( 11.746eV) + 0.4268430E+00 ( 11.615eV) + 0.4195732E+00 ( 11.417eV) + 0.3997939E+00 ( 10.879eV) + 0.3897545E+00 ( 10.606eV) + 0.3618236E+00 ( 9.846eV) + 0.3535348E+00 ( 9.620eV) + 0.3410223E+00 ( 9.280eV) + 0.3257629E+00 ( 8.865eV) + 0.3213307E+00 ( 8.744eV) + 0.3192538E+00 ( 8.687eV) + 0.3155583E+00 ( 8.587eV) + 0.2978454E+00 ( 8.105eV) + 0.2727382E+00 ( 7.422eV) + 0.2329626E+00 ( 6.339eV) + 0.2127668E+00 ( 5.790eV) + 0.2035502E+00 ( 5.539eV) + 0.1835620E+00 ( 4.995eV) + 0.1827457E+00 ( 4.973eV) + 0.1673331E+00 ( 4.553eV) + 0.1539481E+00 ( 4.189eV) + -0.5684535E-01 ( -1.547eV) + -0.9423993E-01 ( -2.564eV) + -0.1139596E+00 ( -3.101eV) + -0.1301082E+00 ( -3.540eV) + -0.1374383E+00 ( -3.740eV) + -0.1433838E+00 ( -3.902eV) + -0.1741467E+00 ( -4.739eV) + -0.2268270E+00 ( -6.172eV) + -0.2537621E+00 ( -6.905eV) + -0.2819014E+00 ( -7.671eV) + -0.3134599E+00 ( -8.530eV) + -0.3983586E+00 ( -10.840eV) + + Total PSPW energy : -0.2084992975E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307775E+01 + main loop : 0.156864E+02 + epilogue : 0.368240E-01 + total : 0.188009E+02 + cputime/step: 0.163400E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.119163E+00 0.124128E-02 + dot products : 0.306041E+01 0.318793E-01 + geodesic : 0.293143E+01 0.305357E-01 + ffm_dgemm : 0.502489E+00 0.523426E-02 + fmf_dgemm : 0.225739E+01 0.235144E-01 + m_diagonalize : 0.502448E-01 0.523383E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339011E+00 0.353137E-02 + local pseudopotentials : 0.567198E-03 0.590831E-05 + non-local pseudopotentials : 0.405696E+01 0.422600E-01 + hartree potentials : 0.156033E-01 0.162534E-03 + ion-ion interaction : 0.148527E+01 0.154716E-01 + structure factors : 0.120071E+00 0.125074E-02 + phase factors : 0.689030E-04 0.717739E-06 + masking and packing : 0.426926E+00 0.444715E-02 + queue fft : 0.453390E+01 0.472282E-01 + queue fft (serial) : 0.241950E+01 0.252031E-01 + queue fft (message passing): 0.172299E+01 0.179478E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:48 2011 <<< + Line search: + step= 1.00 grad=-4.7D-03 hess= 3.4D-02 energy= -208.499297 mode=bracket + new step= 0.07 predicted energy= -208.528459 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991327111199 47.99999999999999 8.6728888007314708E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.332 0.691 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.931 beta= 97.787 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64136148 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232329E+03 -0.68855E-04 0.84426E-02 + 20 -0.2085233499E+03 -0.82232E-06 0.23447E-05 + 30 -0.2085233517E+03 -0.27664E-07 0.37705E-07 + 40 -0.2085233518E+03 -0.20482E-08 0.14817E-08 + 50 -0.2085233518E+03 -0.77208E-09 0.48022E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085233518E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409134938E+02 ( 0.50190E+00/electron) + hartree energy : 0.4610965399E+02 ( 0.96062E+00/electron) + exc-corr energy : -0.5250477931E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018873970E+03 ( -0.96137E+01/ion) + + kinetic (planewave) : 0.1474768790E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1444343623E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3283346205E+01 ( -0.68403E-01/electron) + V_Coul (planewave) : 0.9221930797E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788712915E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366432112E+00 + + orbital energies: + 0.7047874E+00 ( 19.178eV) + 0.6123492E+00 ( 16.663eV) + 0.5773462E+00 ( 15.711eV) + 0.5621264E+00 ( 15.296eV) + 0.5562716E+00 ( 15.137eV) + 0.5469856E+00 ( 14.884eV) + 0.5413839E+00 ( 14.732eV) + 0.5411803E+00 ( 14.726eV) + 0.5271958E+00 ( 14.346eV) + 0.5132598E+00 ( 13.967eV) + 0.5050346E+00 ( 13.743eV) + 0.4961915E+00 ( 13.502eV) + 0.4712521E+00 ( 12.824eV) + 0.4640419E+00 ( 12.627eV) + 0.4622027E+00 ( 12.577eV) + 0.4291255E+00 ( 11.677eV) + 0.4253662E+00 ( 11.575eV) + 0.4177670E+00 ( 11.368eV) + 0.4015739E+00 ( 10.927eV) + 0.3872125E+00 ( 10.537eV) + 0.3597052E+00 ( 9.788eV) + 0.3532163E+00 ( 9.612eV) + 0.3402462E+00 ( 9.259eV) + 0.3264492E+00 ( 8.883eV) + 0.3203924E+00 ( 8.718eV) + 0.3194579E+00 ( 8.693eV) + 0.3148956E+00 ( 8.569eV) + 0.2979963E+00 ( 8.109eV) + 0.2723176E+00 ( 7.410eV) + 0.2338558E+00 ( 6.364eV) + 0.2117021E+00 ( 5.761eV) + 0.2021906E+00 ( 5.502eV) + 0.1849894E+00 ( 5.034eV) + 0.1812164E+00 ( 4.931eV) + 0.1653082E+00 ( 4.498eV) + 0.1513499E+00 ( 4.118eV) + -0.5993277E-01 ( -1.631eV) + -0.9376068E-01 ( -2.551eV) + -0.1139361E+00 ( -3.100eV) + -0.1277440E+00 ( -3.476eV) + -0.1377084E+00 ( -3.747eV) + -0.1425563E+00 ( -3.879eV) + -0.1756172E+00 ( -4.779eV) + -0.2287715E+00 ( -6.225eV) + -0.2530369E+00 ( -6.886eV) + -0.2843162E+00 ( -7.737eV) + -0.3150616E+00 ( -8.573eV) + -0.3998268E+00 ( -10.880eV) + + Total PSPW energy : -0.2085233518E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307833E+01 + main loop : 0.158617E+02 + epilogue : 0.379350E-01 + total : 0.189779E+02 + cputime/step: 0.157046E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.125883E+00 0.124636E-02 + dot products : 0.312530E+01 0.309435E-01 + geodesic : 0.291368E+01 0.288483E-01 + ffm_dgemm : 0.522430E+00 0.517257E-02 + fmf_dgemm : 0.222809E+01 0.220603E-01 + m_diagonalize : 0.512459E-01 0.507385E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.357806E+00 0.354264E-02 + local pseudopotentials : 0.562191E-03 0.556625E-05 + non-local pseudopotentials : 0.405679E+01 0.401663E-01 + hartree potentials : 0.155756E-01 0.154214E-03 + ion-ion interaction : 0.149069E+01 0.147593E-01 + structure factors : 0.119663E+00 0.118478E-02 + phase factors : 0.600815E-04 0.594866E-06 + masking and packing : 0.446680E+00 0.442257E-02 + queue fft : 0.468113E+01 0.463478E-01 + queue fft (serial) : 0.254443E+01 0.251924E-01 + queue fft (message passing): 0.174418E+01 0.172692E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.963 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085266843E+03 -0.32740E-06 0.30495E-04 + 20 -0.2085266849E+03 -0.45554E-08 0.99956E-08 + 30 -0.2085266849E+03 -0.89626E-09 0.18577E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085266849E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408817334E+02 ( 0.50184E+00/electron) + hartree energy : 0.4611982768E+02 ( 0.96083E+00/electron) + exc-corr energy : -0.5250559562E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018776828E+03 ( -0.96132E+01/ion) + + kinetic (planewave) : 0.1474887166E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444605997E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3291351064E+01 ( -0.68570E-01/electron) + V_Coul (planewave) : 0.9223965535E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788824783E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366778565E+00 + + orbital energies: + 0.7048642E+00 ( 19.180eV) + 0.6123025E+00 ( 16.662eV) + 0.5773377E+00 ( 15.710eV) + 0.5621771E+00 ( 15.298eV) + 0.5563693E+00 ( 15.140eV) + 0.5470446E+00 ( 14.886eV) + 0.5411850E+00 ( 14.727eV) + 0.5411620E+00 ( 14.726eV) + 0.5270778E+00 ( 14.343eV) + 0.5131410E+00 ( 13.963eV) + 0.5051065E+00 ( 13.745eV) + 0.4962086E+00 ( 13.503eV) + 0.4713559E+00 ( 12.826eV) + 0.4639832E+00 ( 12.626eV) + 0.4621117E+00 ( 12.575eV) + 0.4290463E+00 ( 11.675eV) + 0.4253286E+00 ( 11.574eV) + 0.4176281E+00 ( 11.364eV) + 0.4016906E+00 ( 10.931eV) + 0.3870489E+00 ( 10.532eV) + 0.3593946E+00 ( 9.780eV) + 0.3532249E+00 ( 9.612eV) + 0.3401981E+00 ( 9.257eV) + 0.3265025E+00 ( 8.885eV) + 0.3203846E+00 ( 8.718eV) + 0.3194730E+00 ( 8.693eV) + 0.3148535E+00 ( 8.568eV) + 0.2980378E+00 ( 8.110eV) + 0.2723210E+00 ( 7.410eV) + 0.2338526E+00 ( 6.364eV) + 0.2116346E+00 ( 5.759eV) + 0.2020836E+00 ( 5.499eV) + 0.1850033E+00 ( 5.034eV) + 0.1810692E+00 ( 4.927eV) + 0.1651081E+00 ( 4.493eV) + 0.1512218E+00 ( 4.115eV) + -0.6006421E-01 ( -1.634eV) + -0.9369434E-01 ( -2.550eV) + -0.1139128E+00 ( -3.100eV) + -0.1275942E+00 ( -3.472eV) + -0.1376920E+00 ( -3.747eV) + -0.1425176E+00 ( -3.878eV) + -0.1756569E+00 ( -4.780eV) + -0.2288475E+00 ( -6.227eV) + -0.2529902E+00 ( -6.884eV) + -0.2844361E+00 ( -7.740eV) + -0.3151453E+00 ( -8.576eV) + -0.3998951E+00 ( -10.882eV) + + Total PSPW energy : -0.2085266849E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306295E+01 + main loop : 0.934522E+01 + epilogue : 0.382130E-01 + total : 0.124464E+02 + cputime/step: 0.161125E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.732341E-01 0.126266E-02 + dot products : 0.182206E+01 0.314148E-01 + geodesic : 0.169745E+01 0.292664E-01 + ffm_dgemm : 0.299271E+00 0.515985E-02 + fmf_dgemm : 0.129172E+01 0.222710E-01 + m_diagonalize : 0.306053E-01 0.527678E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205179E+00 0.353758E-02 + local pseudopotentials : 0.594139E-03 0.102438E-04 + non-local pseudopotentials : 0.239624E+01 0.413145E-01 + hartree potentials : 0.942755E-02 0.162544E-03 + ion-ion interaction : 0.891517E+00 0.153710E-01 + structure factors : 0.714698E-01 0.123224E-02 + phase factors : 0.588894E-04 0.101533E-05 + masking and packing : 0.262852E+00 0.453194E-02 + queue fft : 0.272616E+01 0.470027E-01 + queue fft (serial) : 0.146054E+01 0.251817E-01 + queue fft (message passing): 0.103227E+01 0.177977E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.329 0.682 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.984 beta= 97.775 gamma= 89.097 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64124897 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085282086E+03 -0.14012E-06 0.13246E-04 + 20 -0.2085282088E+03 -0.13892E-08 0.38833E-08 + 30 -0.2085282088E+03 -0.94079E-09 0.46007E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085282088E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408590374E+02 ( 0.50179E+00/electron) + hartree energy : 0.4612572131E+02 ( 0.96095E+00/electron) + exc-corr energy : -0.5250594182E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018711794E+03 ( -0.96129E+01/ion) + + kinetic (planewave) : 0.1474941850E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444754671E+03 ( -0.30099E+01/electron) + V_nl (planewave) : -0.3295526748E+01 ( -0.68657E-01/electron) + V_Coul (planewave) : 0.9225144261E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6788873003E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366992995E+00 + + orbital energies: + 0.7049245E+00 ( 19.182eV) + 0.6123484E+00 ( 16.663eV) + 0.5772201E+00 ( 15.707eV) + 0.5622057E+00 ( 15.299eV) + 0.5563976E+00 ( 15.140eV) + 0.5471290E+00 ( 14.888eV) + 0.5411290E+00 ( 14.725eV) + 0.5410024E+00 ( 14.722eV) + 0.5269616E+00 ( 14.339eV) + 0.5131147E+00 ( 13.963eV) + 0.5051389E+00 ( 13.746eV) + 0.4962386E+00 ( 13.503eV) + 0.4713704E+00 ( 12.827eV) + 0.4639112E+00 ( 12.624eV) + 0.4620277E+00 ( 12.573eV) + 0.4289402E+00 ( 11.672eV) + 0.4252695E+00 ( 11.572eV) + 0.4175722E+00 ( 11.363eV) + 0.4017766E+00 ( 10.933eV) + 0.3869904E+00 ( 10.531eV) + 0.3592996E+00 ( 9.777eV) + 0.3532294E+00 ( 9.612eV) + 0.3401699E+00 ( 9.257eV) + 0.3265276E+00 ( 8.885eV) + 0.3203634E+00 ( 8.718eV) + 0.3194725E+00 ( 8.693eV) + 0.3148104E+00 ( 8.566eV) + 0.2980592E+00 ( 8.111eV) + 0.2722757E+00 ( 7.409eV) + 0.2338876E+00 ( 6.364eV) + 0.2115684E+00 ( 5.757eV) + 0.2020335E+00 ( 5.498eV) + 0.1850467E+00 ( 5.035eV) + 0.1810197E+00 ( 4.926eV) + 0.1650502E+00 ( 4.491eV) + 0.1511283E+00 ( 4.112eV) + -0.6016477E-01 ( -1.637eV) + -0.9366221E-01 ( -2.549eV) + -0.1138996E+00 ( -3.099eV) + -0.1274926E+00 ( -3.469eV) + -0.1376900E+00 ( -3.747eV) + -0.1425004E+00 ( -3.878eV) + -0.1757022E+00 ( -4.781eV) + -0.2289095E+00 ( -6.229eV) + -0.2529575E+00 ( -6.883eV) + -0.2845270E+00 ( -7.742eV) + -0.3152057E+00 ( -8.577eV) + -0.3999473E+00 ( -10.883eV) + + Total PSPW energy : -0.2085282088E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306476E+01 + main loop : 0.803129E+01 + epilogue : 0.370111E-01 + total : 0.111331E+02 + cputime/step: 0.163904E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.625503E-01 0.127654E-02 + dot products : 0.151237E+01 0.308647E-01 + geodesic : 0.132416E+01 0.270237E-01 + ffm_dgemm : 0.250653E+00 0.511536E-02 + fmf_dgemm : 0.110999E+01 0.226528E-01 + m_diagonalize : 0.257285E-01 0.525071E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173271E+00 0.353615E-02 + local pseudopotentials : 0.592947E-03 0.121010E-04 + non-local pseudopotentials : 0.213917E+01 0.436565E-01 + hartree potentials : 0.762582E-02 0.155629E-03 + ion-ion interaction : 0.892915E+00 0.182228E-01 + structure factors : 0.669131E-01 0.136557E-02 + phase factors : 0.689030E-04 0.140618E-05 + masking and packing : 0.222250E+00 0.453571E-02 + queue fft : 0.228252E+01 0.465820E-01 + queue fft (serial) : 0.123406E+01 0.251849E-01 + queue fft (message passing): 0.852196E+00 0.173918E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995301682888 48.00000000000001 4.6983171124281853E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.963 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085266852E+03 -0.99465E-07 0.11770E-04 + 20 -0.2085266854E+03 -0.95370E-09 0.27490E-08 + 30 -0.2085266854E+03 -0.61574E-09 0.29605E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085266854E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408808661E+02 ( 0.50184E+00/electron) + hartree energy : 0.4611955146E+02 ( 0.96082E+00/electron) + exc-corr energy : -0.5250560493E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018778753E+03 ( -0.96132E+01/ion) + + kinetic (planewave) : 0.1474887558E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444601533E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3291359068E+01 ( -0.68570E-01/electron) + V_Coul (planewave) : 0.9223910292E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788825968E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366784879E+00 + + orbital energies: + 0.7048702E+00 ( 19.181eV) + 0.6123015E+00 ( 16.662eV) + 0.5773354E+00 ( 15.710eV) + 0.5621731E+00 ( 15.298eV) + 0.5563676E+00 ( 15.140eV) + 0.5470476E+00 ( 14.886eV) + 0.5411834E+00 ( 14.726eV) + 0.5411588E+00 ( 14.726eV) + 0.5270754E+00 ( 14.343eV) + 0.5131378E+00 ( 13.963eV) + 0.5051055E+00 ( 13.745eV) + 0.4962076E+00 ( 13.503eV) + 0.4713572E+00 ( 12.826eV) + 0.4639808E+00 ( 12.626eV) + 0.4621108E+00 ( 12.575eV) + 0.4290461E+00 ( 11.675eV) + 0.4253271E+00 ( 11.574eV) + 0.4176298E+00 ( 11.364eV) + 0.4016887E+00 ( 10.931eV) + 0.3870502E+00 ( 10.532eV) + 0.3593947E+00 ( 9.780eV) + 0.3532223E+00 ( 9.612eV) + 0.3401985E+00 ( 9.257eV) + 0.3265040E+00 ( 8.885eV) + 0.3203833E+00 ( 8.718eV) + 0.3194705E+00 ( 8.693eV) + 0.3148505E+00 ( 8.568eV) + 0.2980369E+00 ( 8.110eV) + 0.2723200E+00 ( 7.410eV) + 0.2338529E+00 ( 6.364eV) + 0.2116337E+00 ( 5.759eV) + 0.2020821E+00 ( 5.499eV) + 0.1850022E+00 ( 5.034eV) + 0.1810674E+00 ( 4.927eV) + 0.1651071E+00 ( 4.493eV) + 0.1512210E+00 ( 4.115eV) + -0.6006957E-01 ( -1.635eV) + -0.9369276E-01 ( -2.550eV) + -0.1139137E+00 ( -3.100eV) + -0.1275921E+00 ( -3.472eV) + -0.1376932E+00 ( -3.747eV) + -0.1425186E+00 ( -3.878eV) + -0.1756602E+00 ( -4.780eV) + -0.2288498E+00 ( -6.227eV) + -0.2529910E+00 ( -6.884eV) + -0.2844376E+00 ( -7.740eV) + -0.3151444E+00 ( -8.576eV) + -0.3998958E+00 ( -10.882eV) + + Total PSPW energy : -0.2085266854E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307260E+01 + main loop : 0.811169E+01 + epilogue : 0.368869E-01 + total : 0.112212E+02 + cputime/step: 0.165545E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.627232E-01 0.128006E-02 + dot products : 0.156034E+01 0.318436E-01 + geodesic : 0.130940E+01 0.267225E-01 + ffm_dgemm : 0.254817E+00 0.520035E-02 + fmf_dgemm : 0.108589E+01 0.221611E-01 + m_diagonalize : 0.259593E-01 0.529781E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173463E+00 0.354007E-02 + local pseudopotentials : 0.609159E-03 0.124318E-04 + non-local pseudopotentials : 0.215624E+01 0.440048E-01 + hartree potentials : 0.813246E-02 0.165969E-03 + ion-ion interaction : 0.890047E+00 0.181642E-01 + structure factors : 0.669935E-01 0.136721E-02 + phase factors : 0.669956E-04 0.136726E-05 + masking and packing : 0.228672E+00 0.466678E-02 + queue fft : 0.233285E+01 0.476092E-01 + queue fft (serial) : 0.123587E+01 0.252218E-01 + queue fft (message passing): 0.894238E+00 0.182498E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:42 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.963 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085266863E+03 -0.83084E-09 0.17175E-06 + 20 -0.2085266863E+03 -0.52960E-09 0.37120E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085266863E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408795196E+02 ( 0.50183E+00/electron) + hartree energy : 0.4611904036E+02 ( 0.96081E+00/electron) + exc-corr energy : -0.5250562949E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018782601E+03 ( -0.96133E+01/ion) + + kinetic (planewave) : 0.1474888613E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444593120E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3291386406E+01 ( -0.68571E-01/electron) + V_Coul (planewave) : 0.9223808071E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788829168E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366795177E+00 + + orbital energies: + 0.7048815E+00 ( 19.181eV) + 0.6123012E+00 ( 16.662eV) + 0.5773315E+00 ( 15.710eV) + 0.5621662E+00 ( 15.297eV) + 0.5563647E+00 ( 15.140eV) + 0.5470542E+00 ( 14.886eV) + 0.5411803E+00 ( 14.726eV) + 0.5411519E+00 ( 14.726eV) + 0.5270699E+00 ( 14.342eV) + 0.5131331E+00 ( 13.963eV) + 0.5051033E+00 ( 13.745eV) + 0.4962063E+00 ( 13.503eV) + 0.4713609E+00 ( 12.826eV) + 0.4639770E+00 ( 12.626eV) + 0.4621096E+00 ( 12.575eV) + 0.4290461E+00 ( 11.675eV) + 0.4253265E+00 ( 11.574eV) + 0.4176330E+00 ( 11.364eV) + 0.4016845E+00 ( 10.930eV) + 0.3870525E+00 ( 10.532eV) + 0.3593955E+00 ( 9.780eV) + 0.3532176E+00 ( 9.612eV) + 0.3401994E+00 ( 9.257eV) + 0.3265071E+00 ( 8.885eV) + 0.3203814E+00 ( 8.718eV) + 0.3194662E+00 ( 8.693eV) + 0.3148448E+00 ( 8.567eV) + 0.2980344E+00 ( 8.110eV) + 0.2723193E+00 ( 7.410eV) + 0.2338544E+00 ( 6.364eV) + 0.2116328E+00 ( 5.759eV) + 0.2020803E+00 ( 5.499eV) + 0.1850007E+00 ( 5.034eV) + 0.1810652E+00 ( 4.927eV) + 0.1651053E+00 ( 4.493eV) + 0.1512172E+00 ( 4.115eV) + -0.6008340E-01 ( -1.635eV) + -0.9368925E-01 ( -2.549eV) + -0.1139134E+00 ( -3.100eV) + -0.1275883E+00 ( -3.472eV) + -0.1376935E+00 ( -3.747eV) + -0.1425204E+00 ( -3.878eV) + -0.1756655E+00 ( -4.780eV) + -0.2288532E+00 ( -6.227eV) + -0.2529919E+00 ( -6.884eV) + -0.2844387E+00 ( -7.740eV) + -0.3151455E+00 ( -8.576eV) + -0.3998967E+00 ( -10.882eV) + + Total PSPW energy : -0.2085266863E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225107E+00 + main loop : 0.451624E+01 + epilogue : 0.376499E-01 + total : 0.477900E+01 + cputime/step: 0.161294E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.365231E-01 0.130440E-02 + dot products : 0.801556E+00 0.286270E-01 + geodesic : 0.667451E+00 0.238375E-01 + ffm_dgemm : 0.130147E+00 0.464812E-02 + fmf_dgemm : 0.558427E+00 0.199438E-01 + m_diagonalize : 0.135190E-01 0.482823E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.986564E-01 0.352344E-02 + local pseudopotentials : 0.640154E-03 0.228626E-04 + non-local pseudopotentials : 0.115406E+01 0.412164E-01 + hartree potentials : 0.439644E-02 0.157016E-03 + ion-ion interaction : 0.593060E+00 0.211807E-01 + structure factors : 0.412898E-01 0.147464E-02 + phase factors : 0.598431E-04 0.213725E-05 + masking and packing : 0.132164E+00 0.472014E-02 + queue fft : 0.129615E+01 0.462911E-01 + queue fft (serial) : 0.703162E+00 0.251129E-01 + queue fft (message passing): 0.482711E+00 0.172397E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:47 2011 <<< +warning: line search wanted E= -208.528459 found E= -208.523352 Giving up search, set alpha= 0.01 + + -------- + Step 64 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99454455 5.47579135 3.02499124 + 2 Si 14.0000 4.39285396 6.28420184 6.60418779 + 3 Si 14.0000 1.98030748 10.00052347 3.34812971 + 4 Si 14.0000 3.40709104 1.75946973 6.28104932 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29610398 9.12705513 8.76319532 + 7 Mg 12.0000 4.09129453 2.63293806 0.86598371 + 8 O 8.0000 0.10903103 8.30221974 1.66776709 + 9 O 8.0000 5.27836749 3.45777346 7.96141194 + 10 O 8.0000 3.45833045 7.24532800 3.50327135 + 11 O 8.0000 1.92906806 4.51466520 6.12590768 + 12 O 8.0000 0.63573010 5.80339050 9.55773496 + 13 O 8.0000 4.75166842 5.95660269 0.07144406 + 14 O 8.0000 1.28143808 2.09325309 2.34639762 + 15 O 8.0000 4.10596044 9.66674011 7.28278141 + 16 O 8.0000 4.61404233 0.33665959 3.58881918 + 17 O 8.0000 0.77335619 11.42333361 6.04035985 + 18 O 8.0000 0.16528232 7.68257699 5.66667054 + 19 O 8.0000 5.22211620 4.07741620 3.96250849 + 20 H 1.0000 5.63757023 9.17072932 4.87692832 + 21 H 1.0000 -0.25017171 2.58926387 4.75225071 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.685 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.968 beta= 97.779 gamma= 89.096 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.968 beta= 97.779 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128267 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085266418E+03 -0.59665E-08 0.93117E-06 + 20 -0.2085266418E+03 -0.87982E-09 0.16541E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085266418E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408766278E+02 ( 0.50183E+00/electron) + hartree energy : 0.4612090586E+02 ( 0.96085E+00/electron) + exc-corr energy : -0.5250560305E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018760590E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474887409E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444632588E+03 ( -0.30097E+01/electron) + V_nl (planewave) : -0.3291367722E+01 ( -0.68570E-01/electron) + V_Coul (planewave) : 0.9224181171E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788826329E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366813450E+00 + + orbital energies: + 0.7048782E+00 ( 19.181eV) + 0.6123092E+00 ( 16.662eV) + 0.5773371E+00 ( 15.710eV) + 0.5621841E+00 ( 15.298eV) + 0.5563759E+00 ( 15.140eV) + 0.5470623E+00 ( 14.886eV) + 0.5411815E+00 ( 14.726eV) + 0.5411431E+00 ( 14.725eV) + 0.5270541E+00 ( 14.342eV) + 0.5131296E+00 ( 13.963eV) + 0.5051101E+00 ( 13.745eV) + 0.4962125E+00 ( 13.503eV) + 0.4713698E+00 ( 12.827eV) + 0.4639731E+00 ( 12.625eV) + 0.4620872E+00 ( 12.574eV) + 0.4290241E+00 ( 11.674eV) + 0.4253178E+00 ( 11.574eV) + 0.4176183E+00 ( 11.364eV) + 0.4017087E+00 ( 10.931eV) + 0.3870299E+00 ( 10.532eV) + 0.3593760E+00 ( 9.779eV) + 0.3532275E+00 ( 9.612eV) + 0.3401887E+00 ( 9.257eV) + 0.3265148E+00 ( 8.885eV) + 0.3203787E+00 ( 8.718eV) + 0.3194701E+00 ( 8.693eV) + 0.3148477E+00 ( 8.568eV) + 0.2980389E+00 ( 8.110eV) + 0.2723202E+00 ( 7.410eV) + 0.2338612E+00 ( 6.364eV) + 0.2116227E+00 ( 5.759eV) + 0.2020712E+00 ( 5.499eV) + 0.1850132E+00 ( 5.035eV) + 0.1810537E+00 ( 4.927eV) + 0.1650914E+00 ( 4.492eV) + 0.1511964E+00 ( 4.114eV) + -0.6009385E-01 ( -1.635eV) + -0.9369120E-01 ( -2.549eV) + -0.1139158E+00 ( -3.100eV) + -0.1275714E+00 ( -3.471eV) + -0.1376968E+00 ( -3.747eV) + -0.1425169E+00 ( -3.878eV) + -0.1756728E+00 ( -4.780eV) + -0.2288664E+00 ( -6.228eV) + -0.2529850E+00 ( -6.884eV) + -0.2844626E+00 ( -7.741eV) + -0.3151632E+00 ( -8.576eV) + -0.3999115E+00 ( -10.882eV) + + Total PSPW energy : -0.2085266418E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00206 0.00220 0.00622 ) + 2 Si ( 0.00206 -0.00220 -0.00622 ) + 3 Si ( 0.00303 -0.00607 -0.00298 ) + 4 Si ( -0.00303 0.00607 0.00298 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00508 -0.00249 -0.00025 ) + 7 Mg ( 0.00508 0.00249 0.00025 ) + 8 O ( 0.00018 0.00885 -0.00541 ) + 9 O ( -0.00018 -0.00885 0.00541 ) + 10 O ( 0.00522 0.00895 -0.00461 ) + 11 O ( -0.00522 -0.00895 0.00461 ) + 12 O ( -0.00193 -0.00669 -0.00611 ) + 13 O ( 0.00193 0.00669 0.00611 ) + 14 O ( -0.00310 0.00096 -0.00377 ) + 15 O ( 0.00310 -0.00096 0.00377 ) + 16 O ( 0.00147 -0.01622 0.00495 ) + 17 O ( -0.00147 0.01622 -0.00495 ) + 18 O ( -0.00655 0.00028 -0.01021 ) + 19 O ( 0.00655 -0.00028 0.01021 ) + 20 H ( -0.00207 0.00231 0.00304 ) + 21 H ( 0.00207 -0.00231 -0.00304 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.432952E-01 + |F|/nion = 0.206168E-02 + max|Fatom|= 0.170177E-01 ( 0.875eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00710 -0.00928 0.01431 ) + ( -0.01737 0.00573 -0.01797 ) + ( 0.02087 -0.01609 0.00181 ) + =================================================== + |S| = 0.41187E-01 + pressure = 0.148E-03 au + = 0.437E-01 Mbar + = 0.437E+01 GPa + = 0.431E+05 atm + + + dE/da = -0.00737 + dE/db = 0.00573 + dE/dc = -0.00143 + dE/dalpha = 0.17812 + dE/dbeta = -0.14061 + dE/dgamma = 0.12618 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304429E+01 + main loop : 0.102044E+02 + epilogue : 0.365779E-01 + total : 0.132853E+02 + cputime/step: 0.309226E+00 ( 33 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.689135E-01 0.208829E-02 + dot products : 0.133504E+01 0.404556E-01 + geodesic : 0.934047E+00 0.283045E-01 + ffm_dgemm : 0.168208E+00 0.509722E-02 + fmf_dgemm : 0.718962E+00 0.217867E-01 + m_diagonalize : 0.175059E-01 0.530481E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116529E+00 0.353117E-02 + local pseudopotentials : 0.436687E-02 0.132330E-03 + non-local pseudopotentials : 0.184305E+01 0.558501E-01 + hartree potentials : 0.541019E-02 0.163945E-03 + ion-ion interaction : 0.154109E+01 0.466997E-01 + structure factors : 0.611722E-01 0.185370E-02 + phase factors : 0.619888E-04 0.187845E-05 + masking and packing : 0.172175E+00 0.521743E-02 + queue fft : 0.157358E+01 0.476842E-01 + queue fft (serial) : 0.829684E+00 0.251420E-01 + queue fft (message passing): 0.606525E+00 0.183796E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 64 -208.52664183 1.7D-03 0.17812 0.06065 0.00002 0.00009 4124.6 + ok ok + + Forcing step in negative mode 1 eval=-5.2D+03 grad=-5.0D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-6.6D+01 grad= 1.5D-01 step=-9.0D-03 + Taking step in negative mode 3 eval=-1.0D+01 grad=-2.4D-01 step= 2.4D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970641523435 48.00000000000001 2.9358476565022329E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.112 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.353 0.737 9.622 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.963 c= 9.745 + alpha= 85.660 beta= 97.905 gamma= 89.043 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64201470 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085027232E+03 -0.92706E-04 0.17690E-01 + 20 -0.2085028786E+03 -0.10925E-05 0.31299E-05 + 30 -0.2085028808E+03 -0.22498E-07 0.65336E-07 + 40 -0.2085028808E+03 -0.90213E-09 0.15983E-08 + 50 -0.2085028809E+03 -0.70008E-09 0.30019E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:17:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085028809E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2415796252E+02 ( 0.50329E+00/electron) + hartree energy : 0.4592851881E+02 ( 0.95684E+00/electron) + exc-corr energy : -0.5250005986E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2021123795E+03 ( -0.96244E+01/ion) + + kinetic (planewave) : 0.1474198364E+03 ( 0.30712E+01/electron) + V_local (planewave) : -0.1439934749E+03 ( -0.29999E+01/electron) + V_nl (planewave) : -0.3245321770E+01 ( -0.67611E-01/electron) + V_Coul (planewave) : 0.9185703762E+02 ( 0.19137E+01/electron) + V_xc. (planewave) : -0.6788011482E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361281419E+00 + + orbital energies: + 0.7036939E+00 ( 19.149eV) + 0.6100959E+00 ( 16.602eV) + 0.5772911E+00 ( 15.709eV) + 0.5624316E+00 ( 15.305eV) + 0.5572720E+00 ( 15.164eV) + 0.5448216E+00 ( 14.825eV) + 0.5439103E+00 ( 14.801eV) + 0.5422267E+00 ( 14.755eV) + 0.5295833E+00 ( 14.411eV) + 0.5153361E+00 ( 14.023eV) + 0.5043260E+00 ( 13.724eV) + 0.4957293E+00 ( 13.490eV) + 0.4718070E+00 ( 12.839eV) + 0.4653374E+00 ( 12.663eV) + 0.4637027E+00 ( 12.618eV) + 0.4304786E+00 ( 11.714eV) + 0.4258401E+00 ( 11.588eV) + 0.4189826E+00 ( 11.401eV) + 0.4013732E+00 ( 10.922eV) + 0.3898202E+00 ( 10.608eV) + 0.3613895E+00 ( 9.834eV) + 0.3538820E+00 ( 9.630eV) + 0.3414707E+00 ( 9.292eV) + 0.3260487E+00 ( 8.872eV) + 0.3218069E+00 ( 8.757eV) + 0.3198797E+00 ( 8.704eV) + 0.3161416E+00 ( 8.603eV) + 0.2985200E+00 ( 8.123eV) + 0.2729256E+00 ( 7.427eV) + 0.2340300E+00 ( 6.368eV) + 0.2121112E+00 ( 5.772eV) + 0.2038096E+00 ( 5.546eV) + 0.1836828E+00 ( 4.998eV) + 0.1826254E+00 ( 4.970eV) + 0.1667182E+00 ( 4.537eV) + 0.1531552E+00 ( 4.168eV) + -0.5641982E-01 ( -1.535eV) + -0.9426732E-01 ( -2.565eV) + -0.1141888E+00 ( -3.107eV) + -0.1294775E+00 ( -3.523eV) + -0.1371491E+00 ( -3.732eV) + -0.1423459E+00 ( -3.873eV) + -0.1749643E+00 ( -4.761eV) + -0.2268431E+00 ( -6.173eV) + -0.2527626E+00 ( -6.878eV) + -0.2825528E+00 ( -7.689eV) + -0.3138149E+00 ( -8.539eV) + -0.3984895E+00 ( -10.844eV) + + Total PSPW energy : -0.2085028809E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306088E+01 + main loop : 0.147094E+02 + epilogue : 0.365770E-01 + total : 0.178069E+02 + cputime/step: 0.156483E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116935E+00 0.124399E-02 + dot products : 0.282097E+01 0.300103E-01 + geodesic : 0.268581E+01 0.285724E-01 + ffm_dgemm : 0.481051E+00 0.511757E-02 + fmf_dgemm : 0.207041E+01 0.220256E-01 + m_diagonalize : 0.482824E-01 0.513642E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331586E+00 0.352751E-02 + local pseudopotentials : 0.607014E-03 0.645759E-05 + non-local pseudopotentials : 0.371448E+01 0.395158E-01 + hartree potentials : 0.148561E-01 0.158044E-03 + ion-ion interaction : 0.147934E+01 0.157377E-01 + structure factors : 0.115819E+00 0.123211E-02 + phase factors : 0.538826E-04 0.573219E-06 + masking and packing : 0.407181E+00 0.433172E-02 + queue fft : 0.430587E+01 0.458072E-01 + queue fft (serial) : 0.235601E+01 0.250639E-01 + queue fft (message passing): 0.158887E+01 0.169029E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:18 2011 <<< + Line search: + step= 0.50 grad=-9.0D-03 hess= 1.1D-01 energy= -208.502881 mode=bracket + new step= 0.04 predicted energy= -208.526819 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995944634006 48.00000000000000 4.0553659943043385E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.332 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.968 c= 9.745 + alpha= 85.944 beta= 97.789 gamma= 89.091 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64134010 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232629E+03 -0.82787E-04 0.15024E-01 + 20 -0.2085234008E+03 -0.96753E-06 0.28211E-05 + 30 -0.2085234027E+03 -0.22197E-07 0.58087E-07 + 40 -0.2085234028E+03 -0.13662E-08 0.16999E-08 + 50 -0.2085234028E+03 -0.83018E-09 0.13383E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:17:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085234028E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409304389E+02 ( 0.50194E+00/electron) + hartree energy : 0.4610303851E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250473665E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018957247E+03 ( -0.96141E+01/ion) + + kinetic (planewave) : 0.1474765433E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1444196392E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3282884012E+01 ( -0.68393E-01/electron) + V_Coul (planewave) : 0.9220607703E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788705321E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366313493E+00 + + orbital energies: + 0.7047896E+00 ( 19.178eV) + 0.6122215E+00 ( 16.660eV) + 0.5773467E+00 ( 15.711eV) + 0.5621504E+00 ( 15.297eV) + 0.5562877E+00 ( 15.137eV) + 0.5469258E+00 ( 14.883eV) + 0.5414207E+00 ( 14.733eV) + 0.5411988E+00 ( 14.727eV) + 0.5272232E+00 ( 14.347eV) + 0.5133693E+00 ( 13.970eV) + 0.5050164E+00 ( 13.742eV) + 0.4962057E+00 ( 13.503eV) + 0.4713448E+00 ( 12.826eV) + 0.4640022E+00 ( 12.626eV) + 0.4622754E+00 ( 12.579eV) + 0.4290716E+00 ( 11.676eV) + 0.4253049E+00 ( 11.573eV) + 0.4177666E+00 ( 11.368eV) + 0.4016613E+00 ( 10.930eV) + 0.3872537E+00 ( 10.538eV) + 0.3597064E+00 ( 9.788eV) + 0.3532460E+00 ( 9.612eV) + 0.3403014E+00 ( 9.260eV) + 0.3264409E+00 ( 8.883eV) + 0.3204500E+00 ( 8.720eV) + 0.3195148E+00 ( 8.695eV) + 0.3149518E+00 ( 8.570eV) + 0.2980524E+00 ( 8.110eV) + 0.2723330E+00 ( 7.411eV) + 0.2339328E+00 ( 6.366eV) + 0.2116731E+00 ( 5.760eV) + 0.2022349E+00 ( 5.503eV) + 0.1849756E+00 ( 5.033eV) + 0.1812417E+00 ( 4.932eV) + 0.1652924E+00 ( 4.498eV) + 0.1513487E+00 ( 4.118eV) + -0.5983205E-01 ( -1.628eV) + -0.9378215E-01 ( -2.552eV) + -0.1139516E+00 ( -3.101eV) + -0.1277415E+00 ( -3.476eV) + -0.1376712E+00 ( -3.746eV) + -0.1424888E+00 ( -3.877eV) + -0.1756511E+00 ( -4.780eV) + -0.2287405E+00 ( -6.224eV) + -0.2529660E+00 ( -6.884eV) + -0.2843240E+00 ( -7.737eV) + -0.3150524E+00 ( -8.573eV) + -0.3998085E+00 ( -10.879eV) + + Total PSPW energy : -0.2085234028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305886E+01 + main loop : 0.152980E+02 + epilogue : 0.375121E-01 + total : 0.183944E+02 + cputime/step: 0.156102E+00 ( 98 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.120984E+00 0.123453E-02 + dot products : 0.297152E+01 0.303216E-01 + geodesic : 0.279515E+01 0.285219E-01 + ffm_dgemm : 0.494571E+00 0.504665E-02 + fmf_dgemm : 0.213019E+01 0.217366E-01 + m_diagonalize : 0.492051E-01 0.502092E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345485E+00 0.352535E-02 + local pseudopotentials : 0.560999E-03 0.572448E-05 + non-local pseudopotentials : 0.389383E+01 0.397329E-01 + hartree potentials : 0.149026E-01 0.152067E-03 + ion-ion interaction : 0.147853E+01 0.150870E-01 + structure factors : 0.117677E+00 0.120079E-02 + phase factors : 0.689030E-04 0.703092E-06 + masking and packing : 0.432380E+00 0.441204E-02 + queue fft : 0.451941E+01 0.461164E-01 + queue fft (serial) : 0.245601E+01 0.250613E-01 + queue fft (message passing): 0.168527E+01 0.171967E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.962 beta= 97.782 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129702 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085267288E+03 -0.48223E-06 0.66349E-04 + 20 -0.2085267296E+03 -0.64170E-08 0.15832E-07 + 30 -0.2085267296E+03 -0.99766E-09 0.35040E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:17:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085267296E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408898894E+02 ( 0.50185E+00/electron) + hartree energy : 0.4611736689E+02 ( 0.96078E+00/electron) + exc-corr energy : -0.5250558122E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018809903E+03 ( -0.96134E+01/ion) + + kinetic (planewave) : 0.1474886395E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444549178E+03 ( -0.30095E+01/electron) + V_nl (planewave) : -0.3291246654E+01 ( -0.68568E-01/electron) + V_Coul (planewave) : 0.9223473378E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788821983E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366722412E+00 + + orbital energies: + 0.7048545E+00 ( 19.180eV) + 0.6122655E+00 ( 16.661eV) + 0.5773385E+00 ( 15.710eV) + 0.5621774E+00 ( 15.298eV) + 0.5563679E+00 ( 15.140eV) + 0.5470165E+00 ( 14.885eV) + 0.5411920E+00 ( 14.727eV) + 0.5411853E+00 ( 14.727eV) + 0.5271025E+00 ( 14.343eV) + 0.5131769E+00 ( 13.964eV) + 0.5050995E+00 ( 13.745eV) + 0.4962097E+00 ( 13.503eV) + 0.4713685E+00 ( 12.827eV) + 0.4639813E+00 ( 12.626eV) + 0.4621484E+00 ( 12.576eV) + 0.4290498E+00 ( 11.675eV) + 0.4253211E+00 ( 11.574eV) + 0.4176357E+00 ( 11.365eV) + 0.4016992E+00 ( 10.931eV) + 0.3870736E+00 ( 10.533eV) + 0.3594093E+00 ( 9.780eV) + 0.3532307E+00 ( 9.612eV) + 0.3402192E+00 ( 9.258eV) + 0.3264913E+00 ( 8.884eV) + 0.3204034E+00 ( 8.719eV) + 0.3194897E+00 ( 8.694eV) + 0.3148719E+00 ( 8.568eV) + 0.2980513E+00 ( 8.110eV) + 0.2723255E+00 ( 7.410eV) + 0.2338657E+00 ( 6.364eV) + 0.2116363E+00 ( 5.759eV) + 0.2021039E+00 ( 5.500eV) + 0.1849925E+00 ( 5.034eV) + 0.1810873E+00 ( 4.928eV) + 0.1651166E+00 ( 4.493eV) + 0.1512405E+00 ( 4.115eV) + -0.6001685E-01 ( -1.633eV) + -0.9370231E-01 ( -2.550eV) + -0.1139143E+00 ( -3.100eV) + -0.1276103E+00 ( -3.472eV) + -0.1376788E+00 ( -3.746eV) + -0.1425012E+00 ( -3.878eV) + -0.1756531E+00 ( -4.780eV) + -0.2288255E+00 ( -6.227eV) + -0.2529762E+00 ( -6.884eV) + -0.2844181E+00 ( -7.739eV) + -0.3151294E+00 ( -8.575eV) + -0.3998782E+00 ( -10.881eV) + + Total PSPW energy : -0.2085267296E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305940E+01 + main loop : 0.964489E+01 + epilogue : 0.380249E-01 + total : 0.127423E+02 + cputime/step: 0.163473E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.748875E-01 0.126928E-02 + dot products : 0.187702E+01 0.318139E-01 + geodesic : 0.167171E+01 0.283341E-01 + ffm_dgemm : 0.314884E+00 0.533702E-02 + fmf_dgemm : 0.135840E+01 0.230237E-01 + m_diagonalize : 0.318868E-01 0.540455E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208544E+00 0.353465E-02 + local pseudopotentials : 0.627041E-03 0.106278E-04 + non-local pseudopotentials : 0.253946E+01 0.430417E-01 + hartree potentials : 0.976682E-02 0.165539E-03 + ion-ion interaction : 0.890679E+00 0.150963E-01 + structure factors : 0.734634E-01 0.124514E-02 + phase factors : 0.722408E-04 0.122442E-05 + masking and packing : 0.274594E+00 0.465414E-02 + queue fft : 0.282560E+01 0.478916E-01 + queue fft (serial) : 0.148859E+01 0.252304E-01 + queue fft (message passing): 0.109061E+01 0.184850E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:49 2011 <<< +warning: line search wanted E= -208.526819 found E= -208.523403 Backtracked to alpha= 0.01 + + -------- + Step 65 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99436018 5.47615659 3.02515320 + 2 Si 14.0000 4.39264312 6.28488888 6.60388988 + 3 Si 14.0000 1.98033167 10.00079972 3.34791290 + 4 Si 14.0000 3.40667164 1.76024575 6.28113018 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29547857 9.12788728 8.76305694 + 7 Mg 12.0000 4.09152473 2.63315819 0.86598613 + 8 O 8.0000 0.10893090 8.30262381 1.66760362 + 9 O 8.0000 5.27807241 3.45842166 7.96143946 + 10 O 8.0000 3.45837056 7.24603834 3.50293378 + 11 O 8.0000 1.92863274 4.51500713 6.12610930 + 12 O 8.0000 0.63531984 5.80447253 9.55741522 + 13 O 8.0000 4.75168346 5.95657294 0.07162785 + 14 O 8.0000 1.28126590 2.09392926 2.34596878 + 15 O 8.0000 4.10573741 9.66711621 7.28307430 + 16 O 8.0000 4.61402804 0.33678757 3.58899709 + 17 O 8.0000 0.77297526 11.42425790 6.04004599 + 18 O 8.0000 0.16472000 7.68309599 5.66631305 + 19 O 8.0000 5.22228330 4.07794948 3.96273003 + 20 H 1.0000 5.63711075 9.17249637 4.87667999 + 21 H 1.0000 -0.25010744 2.58854910 4.75236309 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.962 beta= 97.782 gamma= 89.095 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:49 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.962 beta= 97.782 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129702 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085267296E+03 -0.38050E-09 0.39413E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:17:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085267296E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2408898855E+02 ( 0.50185E+00/electron) + hartree energy : 0.4611736648E+02 ( 0.96078E+00/electron) + exc-corr energy : -0.5250558116E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018809903E+03 ( -0.96134E+01/ion) + + kinetic (planewave) : 0.1474886384E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444549167E+03 ( -0.30095E+01/electron) + V_nl (planewave) : -0.3291246416E+01 ( -0.68568E-01/electron) + V_Coul (planewave) : 0.9223473295E+02 ( 0.19216E+01/electron) + V_xc. (planewave) : -0.6788821975E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366722427E+00 + + orbital energies: + 0.7048545E+00 ( 19.180eV) + 0.6122655E+00 ( 16.661eV) + 0.5773385E+00 ( 15.710eV) + 0.5621774E+00 ( 15.298eV) + 0.5563679E+00 ( 15.140eV) + 0.5470165E+00 ( 14.885eV) + 0.5411920E+00 ( 14.727eV) + 0.5411853E+00 ( 14.727eV) + 0.5271025E+00 ( 14.343eV) + 0.5131769E+00 ( 13.964eV) + 0.5050995E+00 ( 13.745eV) + 0.4962097E+00 ( 13.503eV) + 0.4713685E+00 ( 12.827eV) + 0.4639813E+00 ( 12.626eV) + 0.4621484E+00 ( 12.576eV) + 0.4290498E+00 ( 11.675eV) + 0.4253211E+00 ( 11.574eV) + 0.4176357E+00 ( 11.365eV) + 0.4016992E+00 ( 10.931eV) + 0.3870736E+00 ( 10.533eV) + 0.3594093E+00 ( 9.780eV) + 0.3532307E+00 ( 9.612eV) + 0.3402192E+00 ( 9.258eV) + 0.3264913E+00 ( 8.884eV) + 0.3204034E+00 ( 8.719eV) + 0.3194897E+00 ( 8.694eV) + 0.3148718E+00 ( 8.568eV) + 0.2980513E+00 ( 8.110eV) + 0.2723255E+00 ( 7.410eV) + 0.2338657E+00 ( 6.364eV) + 0.2116363E+00 ( 5.759eV) + 0.2021039E+00 ( 5.500eV) + 0.1849925E+00 ( 5.034eV) + 0.1810873E+00 ( 4.928eV) + 0.1651166E+00 ( 4.493eV) + 0.1512405E+00 ( 4.115eV) + -0.6001684E-01 ( -1.633eV) + -0.9370233E-01 ( -2.550eV) + -0.1139143E+00 ( -3.100eV) + -0.1276103E+00 ( -3.472eV) + -0.1376788E+00 ( -3.746eV) + -0.1425012E+00 ( -3.878eV) + -0.1756531E+00 ( -4.780eV) + -0.2288255E+00 ( -6.227eV) + -0.2529762E+00 ( -6.884eV) + -0.2844181E+00 ( -7.739eV) + -0.3151293E+00 ( -8.575eV) + -0.3998782E+00 ( -10.881eV) + + Total PSPW energy : -0.2085267296E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00197 0.00225 0.00614 ) + 2 Si ( 0.00197 -0.00225 -0.00614 ) + 3 Si ( 0.00294 -0.00602 -0.00296 ) + 4 Si ( -0.00294 0.00602 0.00296 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00505 -0.00248 -0.00032 ) + 7 Mg ( 0.00505 0.00248 0.00032 ) + 8 O ( 0.00022 0.00855 -0.00525 ) + 9 O ( -0.00022 -0.00855 0.00525 ) + 10 O ( 0.00513 0.00852 -0.00455 ) + 11 O ( -0.00513 -0.00852 0.00455 ) + 12 O ( -0.00194 -0.00675 -0.00593 ) + 13 O ( 0.00194 0.00675 0.00593 ) + 14 O ( -0.00304 0.00068 -0.00350 ) + 15 O ( 0.00304 -0.00068 0.00350 ) + 16 O ( 0.00152 -0.01591 0.00489 ) + 17 O ( -0.00152 0.01591 -0.00489 ) + 18 O ( -0.00637 0.00050 -0.01012 ) + 19 O ( 0.00637 -0.00050 0.01012 ) + 20 H ( -0.00207 0.00226 0.00300 ) + 21 H ( 0.00207 -0.00226 -0.00300 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.424251E-01 + |F|/nion = 0.202024E-02 + max|Fatom|= 0.167181E-01 ( 0.860eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00711 -0.00928 0.01424 ) + ( -0.01733 0.00569 -0.01781 ) + ( 0.02077 -0.01595 0.00176 ) + =================================================== + |S| = 0.40967E-01 + pressure = 0.116E-03 au + = 0.340E-01 Mbar + = 0.340E+01 GPa + = 0.336E+05 atm + + + dE/da = -0.00739 + dE/db = 0.00569 + dE/dc = -0.00146 + dE/dalpha = 0.17659 + dE/dbeta = -0.13988 + dE/dgamma = 0.12593 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223257E+00 + main loop : 0.557542E+01 + epilogue : 0.372531E-01 + total : 0.583593E+01 + cputime/step: 0.139385E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331666E-01 0.829166E-02 + dot products : 0.349098E+00 0.872744E-01 + geodesic : 0.462518E-01 0.115629E-01 + ffm_dgemm : 0.137322E-01 0.343305E-02 + fmf_dgemm : 0.425696E-01 0.106424E-01 + m_diagonalize : 0.254011E-02 0.635028E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141459E-01 0.353646E-02 + local pseudopotentials : 0.442266E-02 0.110567E-02 + non-local pseudopotentials : 0.575649E+00 0.143912E+00 + hartree potentials : 0.685453E-03 0.171363E-03 + ion-ion interaction : 0.124375E+01 0.310937E+00 + structure factors : 0.310082E-01 0.775206E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.449817E-01 0.112454E-01 + queue fft : 0.191968E+00 0.479920E-01 + queue fft (serial) : 0.101681E+00 0.254202E-01 + queue fft (message passing): 0.735359E-01 0.183840E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:55 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 65 -208.52672960 -8.8D-05 0.17659 0.05965 0.00004 0.00011 4179.4 + ok ok + + Forcing step in negative mode 1 eval=-9.7D+01 grad= 6.4D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-6.1D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958351418785 47.99999999999999 4.1648581215270042E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.115 0.000 > + a2=< 0.000 10.958 0.000 > + a3=< -1.363 0.785 9.617 > + reciprocal: b1=< 0.934 0.000 0.132 > + b2=< -0.010 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.958 c= 9.745 + alpha= 85.380 beta= 97.962 gamma= 89.023 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64282695 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084976148E+03 -0.13996E-03 0.22672E-01 + 20 -0.2084978480E+03 -0.14141E-05 0.58841E-05 + 30 -0.2084978510E+03 -0.47947E-07 0.10754E-06 + 40 -0.2084978511E+03 -0.25569E-08 0.32268E-08 + 50 -0.2084978511E+03 -0.93563E-09 0.48395E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:18:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084978511E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2419546886E+02 ( 0.50407E+00/electron) + hartree energy : 0.4597625848E+02 ( 0.95784E+00/electron) + exc-corr energy : -0.5250539057E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020990016E+03 ( -0.96238E+01/ion) + + kinetic (planewave) : 0.1474359467E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1440564127E+03 ( -0.30012E+01/electron) + V_nl (planewave) : -0.3249251448E+01 ( -0.67693E-01/electron) + V_Coul (planewave) : 0.9195251697E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6788733065E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8358916573E+00 + + orbital energies: + 0.7035345E+00 ( 19.144eV) + 0.6103857E+00 ( 16.610eV) + 0.5778400E+00 ( 15.724eV) + 0.5628176E+00 ( 15.315eV) + 0.5584940E+00 ( 15.198eV) + 0.5458261E+00 ( 14.853eV) + 0.5440898E+00 ( 14.806eV) + 0.5433638E+00 ( 14.786eV) + 0.5301710E+00 ( 14.427eV) + 0.5151033E+00 ( 14.017eV) + 0.5047357E+00 ( 13.735eV) + 0.4949846E+00 ( 13.469eV) + 0.4719028E+00 ( 12.841eV) + 0.4662249E+00 ( 12.687eV) + 0.4640897E+00 ( 12.629eV) + 0.4331581E+00 ( 11.787eV) + 0.4267799E+00 ( 11.613eV) + 0.4204605E+00 ( 11.441eV) + 0.4004913E+00 ( 10.898eV) + 0.3913359E+00 ( 10.649eV) + 0.3621894E+00 ( 9.856eV) + 0.3537298E+00 ( 9.626eV) + 0.3410850E+00 ( 9.281eV) + 0.3266352E+00 ( 8.888eV) + 0.3212568E+00 ( 8.742eV) + 0.3192648E+00 ( 8.688eV) + 0.3160483E+00 ( 8.600eV) + 0.2980896E+00 ( 8.111eV) + 0.2734097E+00 ( 7.440eV) + 0.2341153E+00 ( 6.371eV) + 0.2123588E+00 ( 5.779eV) + 0.2046429E+00 ( 5.569eV) + 0.1832523E+00 ( 4.987eV) + 0.1830178E+00 ( 4.980eV) + 0.1675864E+00 ( 4.560eV) + 0.1547045E+00 ( 4.210eV) + -0.5639818E-01 ( -1.535eV) + -0.9363208E-01 ( -2.548eV) + -0.1141562E+00 ( -3.106eV) + -0.1301064E+00 ( -3.540eV) + -0.1368987E+00 ( -3.725eV) + -0.1427244E+00 ( -3.884eV) + -0.1740368E+00 ( -4.736eV) + -0.2259738E+00 ( -6.149eV) + -0.2526745E+00 ( -6.876eV) + -0.2827153E+00 ( -7.693eV) + -0.3121378E+00 ( -8.494eV) + -0.3979875E+00 ( -10.830eV) + + Total PSPW energy : -0.2084978511E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307502E+01 + main loop : 0.161806E+02 + epilogue : 0.371239E-01 + total : 0.192928E+02 + cputime/step: 0.161806E+00 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124331E+00 0.124331E-02 + dot products : 0.322688E+01 0.322688E-01 + geodesic : 0.296377E+01 0.296377E-01 + ffm_dgemm : 0.520385E+00 0.520385E-02 + fmf_dgemm : 0.223938E+01 0.223938E-01 + m_diagonalize : 0.519688E-01 0.519688E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352528E+00 0.352528E-02 + local pseudopotentials : 0.584841E-03 0.584841E-05 + non-local pseudopotentials : 0.423199E+01 0.423199E-01 + hartree potentials : 0.163887E-01 0.163887E-03 + ion-ion interaction : 0.147895E+01 0.147895E-01 + structure factors : 0.121519E+00 0.121519E-02 + phase factors : 0.619888E-04 0.619888E-06 + masking and packing : 0.445192E+00 0.445192E-02 + queue fft : 0.473243E+01 0.473243E-01 + queue fft (serial) : 0.251956E+01 0.251956E-01 + queue fft (message passing): 0.180317E+01 0.180317E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:18:14 2011 <<< + Line search: + step= 0.90 grad=-7.0D-03 hess= 4.3D-02 energy= -208.497851 mode=bracket + new step= 0.08 predicted energy= -208.527011 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:18:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991397013810 47.99999999999999 8.6029861897429782E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.333 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.910 beta= 97.798 gamma= 89.088 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64143163 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:18:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085234904E+03 -0.12207E-03 0.18842E-01 + 20 -0.2085236948E+03 -0.12663E-05 0.52951E-05 + 30 -0.2085236975E+03 -0.45323E-07 0.95271E-07 + 40 -0.2085236977E+03 -0.27429E-08 0.30163E-08 + 50 -0.2085236977E+03 -0.82693E-09 0.70673E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:18:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236977E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409810629E+02 ( 0.50204E+00/electron) + hartree energy : 0.4610246780E+02 ( 0.96047E+00/electron) + exc-corr energy : -0.5250524560E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019018141E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1474791774E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444142691E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3284014051E+01 ( -0.68417E-01/electron) + V_Coul (planewave) : 0.9220493561E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788772360E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365999410E+00 + + orbital energies: + 0.7047437E+00 ( 19.177eV) + 0.6121892E+00 ( 16.659eV) + 0.5773969E+00 ( 15.712eV) + 0.5621399E+00 ( 15.297eV) + 0.5563237E+00 ( 15.138eV) + 0.5469545E+00 ( 14.884eV) + 0.5414933E+00 ( 14.735eV) + 0.5413034E+00 ( 14.730eV) + 0.5273514E+00 ( 14.350eV) + 0.5134220E+00 ( 13.971eV) + 0.5050465E+00 ( 13.743eV) + 0.4961614E+00 ( 13.501eV) + 0.4713288E+00 ( 12.826eV) + 0.4640654E+00 ( 12.628eV) + 0.4624313E+00 ( 12.583eV) + 0.4293436E+00 ( 11.683eV) + 0.4253875E+00 ( 11.575eV) + 0.4178981E+00 ( 11.372eV) + 0.4015799E+00 ( 10.928eV) + 0.3874497E+00 ( 10.543eV) + 0.3598213E+00 ( 9.791eV) + 0.3532180E+00 ( 9.612eV) + 0.3403139E+00 ( 9.260eV) + 0.3264511E+00 ( 8.883eV) + 0.3204297E+00 ( 8.719eV) + 0.3195064E+00 ( 8.694eV) + 0.3149866E+00 ( 8.571eV) + 0.2980285E+00 ( 8.110eV) + 0.2723639E+00 ( 7.411eV) + 0.2339365E+00 ( 6.366eV) + 0.2117107E+00 ( 5.761eV) + 0.2023497E+00 ( 5.506eV) + 0.1849188E+00 ( 5.032eV) + 0.1813176E+00 ( 4.934eV) + 0.1654051E+00 ( 4.501eV) + 0.1515412E+00 ( 4.124eV) + -0.5972799E-01 ( -1.625eV) + -0.9372350E-01 ( -2.550eV) + -0.1139405E+00 ( -3.101eV) + -0.1278390E+00 ( -3.479eV) + -0.1376325E+00 ( -3.745eV) + -0.1424775E+00 ( -3.877eV) + -0.1755386E+00 ( -4.777eV) + -0.2286156E+00 ( -6.221eV) + -0.2529461E+00 ( -6.883eV) + -0.2842585E+00 ( -7.735eV) + -0.3148498E+00 ( -8.568eV) + -0.3997065E+00 ( -10.877eV) + + Total PSPW energy : -0.2085236977E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306258E+01 + main loop : 0.155049E+02 + epilogue : 0.366609E-01 + total : 0.186042E+02 + cputime/step: 0.149086E+00 ( 104 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.127344E+00 0.122446E-02 + dot products : 0.290053E+01 0.278897E-01 + geodesic : 0.292711E+01 0.281453E-01 + ffm_dgemm : 0.523358E+00 0.503229E-02 + fmf_dgemm : 0.222298E+01 0.213748E-01 + m_diagonalize : 0.516679E-01 0.496807E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.366436E+00 0.352342E-02 + local pseudopotentials : 0.566959E-03 0.545153E-05 + non-local pseudopotentials : 0.375823E+01 0.361368E-01 + hartree potentials : 0.152004E-01 0.146157E-03 + ion-ion interaction : 0.148408E+01 0.142700E-01 + structure factors : 0.116526E+00 0.112044E-02 + phase factors : 0.667572E-04 0.641896E-06 + masking and packing : 0.444293E+00 0.427205E-02 + queue fft : 0.466959E+01 0.448999E-01 + queue fft (serial) : 0.259609E+01 0.249624E-01 + queue fft (message passing): 0.168737E+01 0.162247E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:18:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:18:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.331 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.968 c= 9.745 + alpha= 85.949 beta= 97.786 gamma= 89.093 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133063 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:18:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232817E+03 -0.59797E-06 0.10237E-03 + 20 -0.2085232827E+03 -0.58316E-08 0.22720E-07 + 30 -0.2085232827E+03 -0.84670E-09 0.21627E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:18:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232827E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409134787E+02 ( 0.50190E+00/electron) + hartree energy : 0.4611081405E+02 ( 0.96064E+00/electron) + exc-corr energy : -0.5250490429E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018862199E+03 ( -0.96136E+01/ion) + + kinetic (planewave) : 0.1474773467E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1444369289E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3283390285E+01 ( -0.68404E-01/electron) + V_Coul (planewave) : 0.9222162809E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788730764E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366437394E+00 + + orbital energies: + 0.7048298E+00 ( 19.180eV) + 0.6123099E+00 ( 16.662eV) + 0.5773560E+00 ( 15.711eV) + 0.5621621E+00 ( 15.297eV) + 0.5563116E+00 ( 15.138eV) + 0.5470356E+00 ( 14.886eV) + 0.5413443E+00 ( 14.731eV) + 0.5412008E+00 ( 14.727eV) + 0.5271458E+00 ( 14.344eV) + 0.5132774E+00 ( 13.967eV) + 0.5050478E+00 ( 13.743eV) + 0.4962017E+00 ( 13.502eV) + 0.4713406E+00 ( 12.826eV) + 0.4640028E+00 ( 12.626eV) + 0.4621778E+00 ( 12.577eV) + 0.4290815E+00 ( 11.676eV) + 0.4253190E+00 ( 11.574eV) + 0.4177613E+00 ( 11.368eV) + 0.4016628E+00 ( 10.930eV) + 0.3872051E+00 ( 10.536eV) + 0.3596624E+00 ( 9.787eV) + 0.3532328E+00 ( 9.612eV) + 0.3402358E+00 ( 9.258eV) + 0.3264933E+00 ( 8.884eV) + 0.3203898E+00 ( 8.718eV) + 0.3194719E+00 ( 8.693eV) + 0.3149067E+00 ( 8.569eV) + 0.2980181E+00 ( 8.110eV) + 0.2723294E+00 ( 7.411eV) + 0.2339240E+00 ( 6.365eV) + 0.2116529E+00 ( 5.759eV) + 0.2021907E+00 ( 5.502eV) + 0.1850099E+00 ( 5.034eV) + 0.1811857E+00 ( 4.930eV) + 0.1652649E+00 ( 4.497eV) + 0.1512958E+00 ( 4.117eV) + -0.5998169E-01 ( -1.632eV) + -0.9374221E-01 ( -2.551eV) + -0.1139508E+00 ( -3.101eV) + -0.1276798E+00 ( -3.474eV) + -0.1377005E+00 ( -3.747eV) + -0.1425197E+00 ( -3.878eV) + -0.1756665E+00 ( -4.780eV) + -0.2288012E+00 ( -6.226eV) + -0.2529803E+00 ( -6.884eV) + -0.2844048E+00 ( -7.739eV) + -0.3150795E+00 ( -8.574eV) + -0.3998569E+00 ( -10.881eV) + + Total PSPW energy : -0.2085232827E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304783E+01 + main loop : 0.912041E+01 + epilogue : 0.372119E-01 + total : 0.122055E+02 + cputime/step: 0.162864E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.701625E-01 0.125290E-02 + dot products : 0.181354E+01 0.323847E-01 + geodesic : 0.167002E+01 0.298218E-01 + ffm_dgemm : 0.296583E+00 0.529612E-02 + fmf_dgemm : 0.126459E+01 0.225820E-01 + m_diagonalize : 0.295677E-01 0.527995E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197701E+00 0.353037E-02 + local pseudopotentials : 0.568151E-03 0.101456E-04 + non-local pseudopotentials : 0.236057E+01 0.421531E-01 + hartree potentials : 0.881529E-02 0.157416E-03 + ion-ion interaction : 0.887108E+00 0.158412E-01 + structure factors : 0.705833E-01 0.126042E-02 + phase factors : 0.660419E-04 0.117932E-05 + masking and packing : 0.253402E+00 0.452504E-02 + queue fft : 0.260708E+01 0.465549E-01 + queue fft (serial) : 0.139830E+01 0.249696E-01 + queue fft (message passing): 0.986947E+00 0.176241E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:18:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:18:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.975 beta= 97.777 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64126344 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:18:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085282703E+03 -0.45804E-06 0.50770E-04 + 20 -0.2085282711E+03 -0.54745E-08 0.16460E-07 + 30 -0.2085282711E+03 -0.98734E-09 0.31295E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:18:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085282711E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408650819E+02 ( 0.50180E+00/electron) + hartree energy : 0.4612175302E+02 ( 0.96087E+00/electron) + exc-corr energy : -0.5250578816E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018757448E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474934523E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444667545E+03 ( -0.30097E+01/electron) + V_nl (planewave) : -0.3295188916E+01 ( -0.68650E-01/electron) + V_Coul (planewave) : 0.9224350604E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788850676E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366943901E+00 + + orbital energies: + 0.7048887E+00 ( 19.181eV) + 0.6123263E+00 ( 16.662eV) + 0.5772103E+00 ( 15.707eV) + 0.5621853E+00 ( 15.298eV) + 0.5563679E+00 ( 15.140eV) + 0.5470573E+00 ( 14.886eV) + 0.5411161E+00 ( 14.725eV) + 0.5410510E+00 ( 14.723eV) + 0.5270133E+00 ( 14.341eV) + 0.5131468E+00 ( 13.964eV) + 0.5051186E+00 ( 13.745eV) + 0.4962373E+00 ( 13.503eV) + 0.4713328E+00 ( 12.826eV) + 0.4639287E+00 ( 12.624eV) + 0.4620775E+00 ( 12.574eV) + 0.4289462E+00 ( 11.672eV) + 0.4252805E+00 ( 11.573eV) + 0.4175737E+00 ( 11.363eV) + 0.4017407E+00 ( 10.932eV) + 0.3870095E+00 ( 10.531eV) + 0.3593345E+00 ( 9.778eV) + 0.3532294E+00 ( 9.612eV) + 0.3402028E+00 ( 9.257eV) + 0.3264838E+00 ( 8.884eV) + 0.3203921E+00 ( 8.718eV) + 0.3194869E+00 ( 8.694eV) + 0.3148245E+00 ( 8.567eV) + 0.2980660E+00 ( 8.111eV) + 0.2722714E+00 ( 7.409eV) + 0.2338617E+00 ( 6.364eV) + 0.2115980E+00 ( 5.758eV) + 0.2020499E+00 ( 5.498eV) + 0.1850250E+00 ( 5.035eV) + 0.1810559E+00 ( 4.927eV) + 0.1650784E+00 ( 4.492eV) + 0.1511685E+00 ( 4.114eV) + -0.6008127E-01 ( -1.635eV) + -0.9369019E-01 ( -2.549eV) + -0.1138935E+00 ( -3.099eV) + -0.1275460E+00 ( -3.471eV) + -0.1376808E+00 ( -3.747eV) + -0.1425020E+00 ( -3.878eV) + -0.1756778E+00 ( -4.780eV) + -0.2288738E+00 ( -6.228eV) + -0.2529760E+00 ( -6.884eV) + -0.2844540E+00 ( -7.740eV) + -0.3151924E+00 ( -8.577eV) + -0.3999155E+00 ( -10.882eV) + + Total PSPW energy : -0.2085282711E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305295E+01 + main loop : 0.962754E+01 + epilogue : 0.384710E-01 + total : 0.127190E+02 + cputime/step: 0.163179E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.748456E-01 0.126857E-02 + dot products : 0.190202E+01 0.322377E-01 + geodesic : 0.179097E+01 0.303554E-01 + ffm_dgemm : 0.309881E+00 0.525222E-02 + fmf_dgemm : 0.137267E+01 0.232657E-01 + m_diagonalize : 0.314953E-01 0.533819E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208238E+00 0.352945E-02 + local pseudopotentials : 0.643015E-03 0.108986E-04 + non-local pseudopotentials : 0.252882E+01 0.428613E-01 + hartree potentials : 0.937152E-02 0.158839E-03 + ion-ion interaction : 0.890058E+00 0.150857E-01 + structure factors : 0.725708E-01 0.123001E-02 + phase factors : 0.851154E-04 0.144263E-05 + masking and packing : 0.264183E+00 0.447767E-02 + queue fft : 0.274500E+01 0.465254E-01 + queue fft (serial) : 0.148163E+01 0.251124E-01 + queue fft (message passing): 0.102732E+01 0.174121E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:18:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:18:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.328 0.680 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 86.001 beta= 97.769 gamma= 89.099 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64119635 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085279822E+03 -0.26644E-06 0.45513E-04 + 20 -0.2085279826E+03 -0.26186E-08 0.10297E-07 + 30 -0.2085279826E+03 -0.61637E-09 0.58364E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085279826E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408200276E+02 ( 0.50171E+00/electron) + hartree energy : 0.4612745284E+02 ( 0.96099E+00/electron) + exc-corr energy : -0.5250557938E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018652070E+03 ( -0.96126E+01/ion) + + kinetic (planewave) : 0.1474923797E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444821975E+03 ( -0.30100E+01/electron) + V_nl (planewave) : -0.3294831342E+01 ( -0.68642E-01/electron) + V_Coul (planewave) : 0.9225490569E+02 ( 0.19220E+01/electron) + V_xc. (planewave) : -0.6788825384E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8367237493E+00 + + orbital energies: + 0.7049470E+00 ( 19.183eV) + 0.6124113E+00 ( 16.665eV) + 0.5771833E+00 ( 15.706eV) + 0.5622037E+00 ( 15.298eV) + 0.5563654E+00 ( 15.140eV) + 0.5471131E+00 ( 14.888eV) + 0.5410478E+00 ( 14.723eV) + 0.5409512E+00 ( 14.720eV) + 0.5268761E+00 ( 14.337eV) + 0.5130490E+00 ( 13.961eV) + 0.5051184E+00 ( 13.745eV) + 0.4962617E+00 ( 13.504eV) + 0.4713465E+00 ( 12.826eV) + 0.4638811E+00 ( 12.623eV) + 0.4619077E+00 ( 12.569eV) + 0.4287730E+00 ( 11.668eV) + 0.4252350E+00 ( 11.571eV) + 0.4174810E+00 ( 11.360eV) + 0.4017942E+00 ( 10.933eV) + 0.3868471E+00 ( 10.527eV) + 0.3592277E+00 ( 9.775eV) + 0.3532396E+00 ( 9.612eV) + 0.3401508E+00 ( 9.256eV) + 0.3265169E+00 ( 8.885eV) + 0.3203656E+00 ( 8.718eV) + 0.3194589E+00 ( 8.693eV) + 0.3147706E+00 ( 8.565eV) + 0.2980591E+00 ( 8.111eV) + 0.2722485E+00 ( 7.408eV) + 0.2338534E+00 ( 6.364eV) + 0.2115592E+00 ( 5.757eV) + 0.2019443E+00 ( 5.495eV) + 0.1850818E+00 ( 5.036eV) + 0.1809689E+00 ( 4.924eV) + 0.1649839E+00 ( 4.489eV) + 0.1510059E+00 ( 4.109eV) + -0.6024828E-01 ( -1.639eV) + -0.9370291E-01 ( -2.550eV) + -0.1139010E+00 ( -3.099eV) + -0.1274396E+00 ( -3.468eV) + -0.1377259E+00 ( -3.748eV) + -0.1425341E+00 ( -3.879eV) + -0.1757624E+00 ( -4.783eV) + -0.2289946E+00 ( -6.231eV) + -0.2529991E+00 ( -6.885eV) + -0.2845553E+00 ( -7.743eV) + -0.3153465E+00 ( -8.581eV) + -0.4000175E+00 ( -10.885eV) + + Total PSPW energy : -0.2085279826E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306066E+01 + main loop : 0.894784E+01 + epilogue : 0.377240E-01 + total : 0.120462E+02 + cputime/step: 0.168827E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.679474E-01 0.128203E-02 + dot products : 0.178413E+01 0.336628E-01 + geodesic : 0.162326E+01 0.306276E-01 + ffm_dgemm : 0.278806E+00 0.526049E-02 + fmf_dgemm : 0.123441E+01 0.232907E-01 + m_diagonalize : 0.282269E-01 0.532582E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187496E+00 0.353765E-02 + local pseudopotentials : 0.570059E-03 0.107558E-04 + non-local pseudopotentials : 0.237876E+01 0.448822E-01 + hartree potentials : 0.855875E-02 0.161486E-03 + ion-ion interaction : 0.891824E+00 0.168269E-01 + structure factors : 0.699770E-01 0.132032E-02 + phase factors : 0.820160E-04 0.154747E-05 + masking and packing : 0.243543E+00 0.459515E-02 + queue fft : 0.251130E+01 0.473830E-01 + queue fft (serial) : 0.133600E+01 0.252076E-01 + queue fft (message passing): 0.956344E+00 0.180442E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:10 2011 <<< +warning: line search wanted E= -208.527011 found E= -208.523698 Flipped sign to alpha=-0.02 + + -------- + Step 66 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99459415 5.47537096 3.02491387 + 2 Si 14.0000 4.39298393 6.28352433 6.60438702 + 3 Si 14.0000 1.98030548 10.00028552 3.34825739 + 4 Si 14.0000 3.40727260 1.75860976 6.28104351 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29648322 9.12611804 8.76334919 + 7 Mg 12.0000 4.09109486 2.63277725 0.86595171 + 8 O 8.0000 0.10907165 8.30230662 1.66772197 + 9 O 8.0000 5.27850643 3.45658867 7.96157893 + 10 O 8.0000 3.45824643 7.24516510 3.50343241 + 11 O 8.0000 1.92933164 4.51373018 6.12586849 + 12 O 8.0000 0.63599379 5.80265305 9.55784188 + 13 O 8.0000 4.75158429 5.95624224 0.07145902 + 14 O 8.0000 1.28154796 2.09331100 2.34640256 + 15 O 8.0000 4.10603012 9.66558429 7.28289833 + 16 O 8.0000 4.61400643 0.33642260 3.58873572 + 17 O 8.0000 0.77357165 11.42247269 6.04056517 + 18 O 8.0000 0.16554470 7.68155844 5.66703870 + 19 O 8.0000 5.22203338 4.07733685 3.96226219 + 20 H 1.0000 5.63799218 9.16955370 4.87710133 + 21 H 1.0000 -0.25041410 2.58934159 4.75219956 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.975 beta= 97.777 gamma= 89.096 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.975 beta= 97.777 gamma= 89.096 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64126344 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085282706E+03 -0.26754E-06 0.45520E-04 + 20 -0.2085282711E+03 -0.24687E-08 0.10107E-07 + 30 -0.2085282711E+03 -0.68187E-09 0.53952E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085282711E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408649081E+02 ( 0.50180E+00/electron) + hartree energy : 0.4612173519E+02 ( 0.96087E+00/electron) + exc-corr energy : -0.5250578708E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018757448E+03 ( -0.96131E+01/ion) + + kinetic (planewave) : 0.1474934609E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444667251E+03 ( -0.30097E+01/electron) + V_nl (planewave) : -0.3295210153E+01 ( -0.68650E-01/electron) + V_Coul (planewave) : 0.9224347037E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788850522E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366945174E+00 + + orbital energies: + 0.7048897E+00 ( 19.181eV) + 0.6123260E+00 ( 16.662eV) + 0.5772101E+00 ( 15.707eV) + 0.5621850E+00 ( 15.298eV) + 0.5563680E+00 ( 15.140eV) + 0.5470574E+00 ( 14.886eV) + 0.5411159E+00 ( 14.725eV) + 0.5410509E+00 ( 14.723eV) + 0.5270131E+00 ( 14.341eV) + 0.5131464E+00 ( 13.964eV) + 0.5051184E+00 ( 13.745eV) + 0.4962374E+00 ( 13.503eV) + 0.4713328E+00 ( 12.826eV) + 0.4639283E+00 ( 12.624eV) + 0.4620771E+00 ( 12.574eV) + 0.4289462E+00 ( 11.672eV) + 0.4252797E+00 ( 11.573eV) + 0.4175737E+00 ( 11.363eV) + 0.4017408E+00 ( 10.932eV) + 0.3870091E+00 ( 10.531eV) + 0.3593343E+00 ( 9.778eV) + 0.3532293E+00 ( 9.612eV) + 0.3402029E+00 ( 9.257eV) + 0.3264841E+00 ( 8.884eV) + 0.3203918E+00 ( 8.718eV) + 0.3194867E+00 ( 8.694eV) + 0.3148243E+00 ( 8.567eV) + 0.2980661E+00 ( 8.111eV) + 0.2722711E+00 ( 7.409eV) + 0.2338617E+00 ( 6.364eV) + 0.2115975E+00 ( 5.758eV) + 0.2020493E+00 ( 5.498eV) + 0.1850249E+00 ( 5.035eV) + 0.1810554E+00 ( 4.927eV) + 0.1650779E+00 ( 4.492eV) + 0.1511683E+00 ( 4.114eV) + -0.6008120E-01 ( -1.635eV) + -0.9369026E-01 ( -2.549eV) + -0.1138941E+00 ( -3.099eV) + -0.1275455E+00 ( -3.471eV) + -0.1376815E+00 ( -3.747eV) + -0.1425020E+00 ( -3.878eV) + -0.1756781E+00 ( -4.780eV) + -0.2288742E+00 ( -6.228eV) + -0.2529762E+00 ( -6.884eV) + -0.2844547E+00 ( -7.740eV) + -0.3151923E+00 ( -8.577eV) + -0.3999160E+00 ( -10.882eV) + + Total PSPW energy : -0.2085282711E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00194 0.00239 0.00618 ) + 2 Si ( 0.00194 -0.00239 -0.00618 ) + 3 Si ( 0.00304 -0.00623 -0.00295 ) + 4 Si ( -0.00304 0.00623 0.00295 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00512 -0.00248 -0.00019 ) + 7 Mg ( 0.00512 0.00248 0.00019 ) + 8 O ( 0.00023 0.00560 -0.00372 ) + 9 O ( -0.00023 -0.00560 0.00372 ) + 10 O ( 0.00527 0.00633 -0.00341 ) + 11 O ( -0.00527 -0.00633 0.00341 ) + 12 O ( -0.00191 -0.00930 -0.00490 ) + 13 O ( 0.00191 0.00930 0.00490 ) + 14 O ( -0.00308 -0.00260 -0.00194 ) + 15 O ( 0.00308 0.00260 0.00194 ) + 16 O ( 0.00148 -0.01656 0.00514 ) + 17 O ( -0.00148 0.01656 -0.00514 ) + 18 O ( -0.00658 0.00398 -0.01210 ) + 19 O ( 0.00658 -0.00398 0.01210 ) + 20 H ( -0.00205 0.00192 0.00325 ) + 21 H ( 0.00205 -0.00192 -0.00325 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.429543E-01 + |F|/nion = 0.204544E-02 + max|Fatom|= 0.174008E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00697 -0.00926 0.01438 ) + ( -0.01720 0.00480 -0.01736 ) + ( 0.02096 -0.01554 0.00170 ) + =================================================== + |S| = 0.40555E-01 + pressure = -.158E-03 au + = -.464E-01 Mbar + = -.464E+01 GPa + = -.458E+05 atm + + + dE/da = -0.00724 + dE/db = 0.00480 + dE/dc = -0.00151 + dE/dalpha = 0.17213 + dE/dbeta = -0.14116 + dE/dgamma = 0.12507 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307444E+01 + main loop : 0.135681E+02 + epilogue : 0.372720E-01 + total : 0.166798E+02 + cputime/step: 0.251261E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.960236E-01 0.177821E-02 + dot products : 0.195956E+01 0.362882E-01 + geodesic : 0.148858E+01 0.275662E-01 + ffm_dgemm : 0.279157E+00 0.516957E-02 + fmf_dgemm : 0.124690E+01 0.230908E-01 + m_diagonalize : 0.280156E-01 0.518808E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191349E+00 0.354349E-02 + local pseudopotentials : 0.442028E-02 0.818570E-04 + non-local pseudopotentials : 0.275782E+01 0.510708E-01 + hartree potentials : 0.885749E-02 0.164028E-03 + ion-ion interaction : 0.184553E+01 0.341765E-01 + structure factors : 0.865316E-01 0.160244E-02 + phase factors : 0.638962E-04 0.118326E-05 + masking and packing : 0.263035E+00 0.487102E-02 + queue fft : 0.256872E+01 0.475688E-01 + queue fft (serial) : 0.136512E+01 0.252799E-01 + queue fft (message passing): 0.979617E+00 0.181411E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:26 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 66 -208.52827108 -1.5D-03 0.18164 0.05994 0.00006 0.00025 4271.0 + ok ok + + Limiting step in negative mode 1 eval=-1.3D+00 grad=-1.9D-01 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.69 + Restricting overall step due to uphill motion. alpha= 0.63 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970898754516 48.00000000000001 2.9101245484497440E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.112 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.351 0.731 9.623 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.968 c= 9.745 + alpha= 85.700 beta= 97.896 gamma= 89.046 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64190110 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084994416E+03 -0.95955E-03 0.19561E+00 + 20 -0.2085009786E+03 -0.95473E-05 0.35860E-04 + 30 -0.2085009990E+03 -0.37331E-06 0.43967E-06 + 40 -0.2085010002E+03 -0.24203E-07 0.20888E-07 + 50 -0.2085010002E+03 -0.98595E-09 0.10418E-08 + 60 -0.2085010002E+03 -0.63478E-09 0.46223E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085010002E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2424963267E+02 ( 0.50520E+00/electron) + hartree energy : 0.4596078230E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5248300113E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.2021651434E+03 ( -0.96269E+01/ion) + + kinetic (planewave) : 0.1473510353E+03 ( 0.30698E+01/electron) + V_local (planewave) : -0.1439395826E+03 ( -0.29987E+01/electron) + V_nl (planewave) : -0.3225090771E+01 ( -0.67189E-01/electron) + V_Coul (planewave) : 0.9192156461E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6785829387E+02 ( -0.14137E+01/electron) + Virial Coefficient : -0.8354295060E+00 + + orbital energies: + 0.6993641E+00 ( 19.031eV) + 0.6077115E+00 ( 16.537eV) + 0.5801975E+00 ( 15.788eV) + 0.5639316E+00 ( 15.345eV) + 0.5578468E+00 ( 15.180eV) + 0.5470061E+00 ( 14.885eV) + 0.5440982E+00 ( 14.806eV) + 0.5393891E+00 ( 14.678eV) + 0.5351397E+00 ( 14.562eV) + 0.5141523E+00 ( 13.991eV) + 0.5011927E+00 ( 13.638eV) + 0.4926267E+00 ( 13.405eV) + 0.4807887E+00 ( 13.083eV) + 0.4723813E+00 ( 12.854eV) + 0.4565010E+00 ( 12.422eV) + 0.4376808E+00 ( 11.910eV) + 0.4282089E+00 ( 11.652eV) + 0.4187161E+00 ( 11.394eV) + 0.3982367E+00 ( 10.837eV) + 0.3931751E+00 ( 10.699eV) + 0.3658786E+00 ( 9.956eV) + 0.3553838E+00 ( 9.671eV) + 0.3422888E+00 ( 9.314eV) + 0.3268983E+00 ( 8.895eV) + 0.3247110E+00 ( 8.836eV) + 0.3161605E+00 ( 8.603eV) + 0.3112756E+00 ( 8.470eV) + 0.2980184E+00 ( 8.110eV) + 0.2733498E+00 ( 7.438eV) + 0.2332636E+00 ( 6.347eV) + 0.2137425E+00 ( 5.816eV) + 0.2112485E+00 ( 5.748eV) + 0.1841976E+00 ( 5.012eV) + 0.1742742E+00 ( 4.742eV) + 0.1717685E+00 ( 4.674eV) + 0.1606961E+00 ( 4.373eV) + -0.4732682E-01 ( -1.288eV) + -0.9524377E-01 ( -2.592eV) + -0.1151288E+00 ( -3.133eV) + -0.1290531E+00 ( -3.512eV) + -0.1354680E+00 ( -3.686eV) + -0.1538511E+00 ( -4.187eV) + -0.1699430E+00 ( -4.624eV) + -0.2202231E+00 ( -5.993eV) + -0.2520188E+00 ( -6.858eV) + -0.2795108E+00 ( -7.606eV) + -0.3130898E+00 ( -8.520eV) + -0.3958271E+00 ( -10.771eV) + + Total PSPW energy : -0.2085010002E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307269E+01 + main loop : 0.190386E+02 + epilogue : 0.372860E-01 + total : 0.221485E+02 + cputime/step: 0.161344E+00 ( 118 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.146221E+00 0.123916E-02 + dot products : 0.392397E+01 0.332540E-01 + geodesic : 0.360161E+01 0.305221E-01 + ffm_dgemm : 0.606741E+00 0.514187E-02 + fmf_dgemm : 0.252056E+01 0.213607E-01 + m_diagonalize : 0.608711E-01 0.515857E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.418000E+00 0.354237E-02 + local pseudopotentials : 0.588179E-03 0.498456E-05 + non-local pseudopotentials : 0.489212E+01 0.414587E-01 + hartree potentials : 0.184343E-01 0.156223E-03 + ion-ion interaction : 0.178395E+01 0.151182E-01 + structure factors : 0.144992E+00 0.122874E-02 + phase factors : 0.610352E-04 0.517247E-06 + masking and packing : 0.520453E+00 0.441062E-02 + queue fft : 0.550564E+01 0.466580E-01 + queue fft (serial) : 0.296263E+01 0.251070E-01 + queue fft (message passing): 0.206512E+01 0.175010E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:49 2011 <<< + Line search: + step= 0.63 grad=-2.0D-02 hess= 1.0D-01 energy= -208.501000 mode=bracket + new step= 0.10 predicted energy= -208.529270 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995853310034 48.00000000000000 4.1466899659781120E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.333 0.691 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.931 beta= 97.796 gamma= 89.088 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64136344 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085234219E+03 -0.69704E-03 0.13955E+00 + 20 -0.2085245796E+03 -0.74332E-05 0.28094E-04 + 30 -0.2085245970E+03 -0.40747E-06 0.39541E-06 + 40 -0.2085245983E+03 -0.27185E-07 0.24091E-07 + 50 -0.2085245984E+03 -0.13487E-08 0.14606E-08 + 60 -0.2085245984E+03 -0.76912E-09 0.19264E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:20:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085245984E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2411936228E+02 ( 0.50249E+00/electron) + hartree energy : 0.4607279730E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5249979329E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2019519577E+03 ( -0.96168E+01/ion) + + kinetic (planewave) : 0.1474516322E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1443225956E+03 ( -0.30067E+01/electron) + V_nl (planewave) : -0.3274681330E+01 ( -0.68223E-01/electron) + V_Coul (planewave) : 0.9214559459E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6788058765E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8364252609E+00 + + orbital energies: + 0.7041170E+00 ( 19.160eV) + 0.6113056E+00 ( 16.635eV) + 0.5776231E+00 ( 15.718eV) + 0.5620160E+00 ( 15.293eV) + 0.5559641E+00 ( 15.129eV) + 0.5457215E+00 ( 14.850eV) + 0.5417669E+00 ( 14.742eV) + 0.5416049E+00 ( 14.738eV) + 0.5280771E+00 ( 14.370eV) + 0.5137063E+00 ( 13.979eV) + 0.5048302E+00 ( 13.737eV) + 0.4957553E+00 ( 13.490eV) + 0.4713467E+00 ( 12.826eV) + 0.4641117E+00 ( 12.629eV) + 0.4639537E+00 ( 12.625eV) + 0.4305883E+00 ( 11.717eV) + 0.4254828E+00 ( 11.578eV) + 0.4180605E+00 ( 11.376eV) + 0.4009362E+00 ( 10.910eV) + 0.3885815E+00 ( 10.574eV) + 0.3606321E+00 ( 9.813eV) + 0.3534601E+00 ( 9.618eV) + 0.3405941E+00 ( 9.268eV) + 0.3254604E+00 ( 8.856eV) + 0.3211184E+00 ( 8.738eV) + 0.3195777E+00 ( 8.696eV) + 0.3152050E+00 ( 8.577eV) + 0.2981175E+00 ( 8.112eV) + 0.2724246E+00 ( 7.413eV) + 0.2336754E+00 ( 6.359eV) + 0.2121020E+00 ( 5.772eV) + 0.2032449E+00 ( 5.531eV) + 0.1840003E+00 ( 5.007eV) + 0.1817759E+00 ( 4.946eV) + 0.1665469E+00 ( 4.532eV) + 0.1528839E+00 ( 4.160eV) + -0.5815539E-01 ( -1.583eV) + -0.9419403E-01 ( -2.563eV) + -0.1141287E+00 ( -3.106eV) + -0.1291769E+00 ( -3.515eV) + -0.1371441E+00 ( -3.732eV) + -0.1421740E+00 ( -3.869eV) + -0.1747195E+00 ( -4.754eV) + -0.2277535E+00 ( -6.198eV) + -0.2530405E+00 ( -6.886eV) + -0.2831390E+00 ( -7.705eV) + -0.3142014E+00 ( -8.550eV) + -0.3988603E+00 ( -10.854eV) + + Total PSPW energy : -0.2085245984E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308295E+01 + main loop : 0.183766E+02 + epilogue : 0.381181E-01 + total : 0.214977E+02 + cputime/step: 0.157065E+00 ( 117 evalulations, 52 linesearches) + + +Time spent doing total step + FFTs : 0.145587E+00 0.124434E-02 + dot products : 0.358214E+01 0.306166E-01 + geodesic : 0.365187E+01 0.312125E-01 + ffm_dgemm : 0.617108E+00 0.527442E-02 + fmf_dgemm : 0.261400E+01 0.223419E-01 + m_diagonalize : 0.606172E-01 0.518096E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.414498E+00 0.354272E-02 + local pseudopotentials : 0.613928E-03 0.524725E-05 + non-local pseudopotentials : 0.446008E+01 0.381204E-01 + hartree potentials : 0.177860E-01 0.152017E-03 + ion-ion interaction : 0.178495E+01 0.152560E-01 + structure factors : 0.138415E+00 0.118303E-02 + phase factors : 0.939369E-04 0.802880E-06 + masking and packing : 0.509777E+00 0.435707E-02 + queue fft : 0.536669E+01 0.458691E-01 + queue fft (serial) : 0.294634E+01 0.251824E-01 + queue fft (message passing): 0.197228E+01 0.168571E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:20:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:20:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.964 beta= 97.782 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128841 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:20:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270433E+03 -0.15306E-04 0.27247E-02 + 20 -0.2085270686E+03 -0.15745E-06 0.55232E-06 + 30 -0.2085270689E+03 -0.65097E-08 0.80045E-08 + 40 -0.2085270690E+03 -0.76918E-09 0.42319E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:20:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270690E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409507741E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610854184E+02 ( 0.96059E+00/electron) + exc-corr energy : -0.5250418425E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018958088E+03 ( -0.96141E+01/ion) + + kinetic (planewave) : 0.1474815211E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444282694E+03 ( -0.30089E+01/electron) + V_nl (planewave) : -0.3288869382E+01 ( -0.68518E-01/electron) + V_Coul (planewave) : 0.9221708369E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788638856E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366230750E+00 + + orbital energies: + 0.7046941E+00 ( 19.176eV) + 0.6120192E+00 ( 16.654eV) + 0.5773936E+00 ( 15.712eV) + 0.5621305E+00 ( 15.296eV) + 0.5562626E+00 ( 15.137eV) + 0.5466990E+00 ( 14.877eV) + 0.5412819E+00 ( 14.729eV) + 0.5412592E+00 ( 14.729eV) + 0.5272892E+00 ( 14.348eV) + 0.5132664E+00 ( 13.967eV) + 0.5050672E+00 ( 13.744eV) + 0.4961115E+00 ( 13.500eV) + 0.4713092E+00 ( 12.825eV) + 0.4640552E+00 ( 12.628eV) + 0.4625555E+00 ( 12.587eV) + 0.4293880E+00 ( 11.684eV) + 0.4253413E+00 ( 11.574eV) + 0.4176992E+00 ( 11.366eV) + 0.4015469E+00 ( 10.927eV) + 0.3873758E+00 ( 10.541eV) + 0.3596299E+00 ( 9.786eV) + 0.3532893E+00 ( 9.614eV) + 0.3402983E+00 ( 9.260eV) + 0.3262104E+00 ( 8.877eV) + 0.3205785E+00 ( 8.723eV) + 0.3195498E+00 ( 8.695eV) + 0.3149385E+00 ( 8.570eV) + 0.2980793E+00 ( 8.111eV) + 0.2723411E+00 ( 7.411eV) + 0.2338008E+00 ( 6.362eV) + 0.2117397E+00 ( 5.762eV) + 0.2023316E+00 ( 5.506eV) + 0.1847778E+00 ( 5.028eV) + 0.1812151E+00 ( 4.931eV) + 0.1654246E+00 ( 4.501eV) + 0.1515981E+00 ( 4.125eV) + -0.5960731E-01 ( -1.622eV) + -0.9382248E-01 ( -2.553eV) + -0.1139612E+00 ( -3.101eV) + -0.1279756E+00 ( -3.482eV) + -0.1375451E+00 ( -3.743eV) + -0.1423776E+00 ( -3.874eV) + -0.1754356E+00 ( -4.774eV) + -0.2286036E+00 ( -6.221eV) + -0.2529998E+00 ( -6.885eV) + -0.2841079E+00 ( -7.731eV) + -0.3149296E+00 ( -8.570eV) + -0.3996437E+00 ( -10.875eV) + + Total PSPW energy : -0.2085270690E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306127E+01 + main loop : 0.139349E+02 + epilogue : 0.377481E-01 + total : 0.170339E+02 + cputime/step: 0.160171E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.107911E+00 0.124036E-02 + dot products : 0.278836E+01 0.320502E-01 + geodesic : 0.264503E+01 0.304026E-01 + ffm_dgemm : 0.455566E+00 0.523640E-02 + fmf_dgemm : 0.197419E+01 0.226919E-01 + m_diagonalize : 0.457532E-01 0.525899E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.307899E+00 0.353906E-02 + local pseudopotentials : 0.576019E-03 0.662091E-05 + non-local pseudopotentials : 0.359978E+01 0.413768E-01 + hartree potentials : 0.141177E-01 0.162273E-03 + ion-ion interaction : 0.118893E+01 0.136658E-01 + structure factors : 0.100942E+00 0.116025E-02 + phase factors : 0.860691E-04 0.989300E-06 + masking and packing : 0.387482E+00 0.445381E-02 + queue fft : 0.407938E+01 0.468894E-01 + queue fft (serial) : 0.219026E+01 0.251753E-01 + queue fft (message passing): 0.153835E+01 0.176822E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:20:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:20:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.329 0.682 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.986 beta= 97.773 gamma= 89.098 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64123849 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:20:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085277328E+03 -0.67311E-05 0.12046E-02 + 20 -0.2085277440E+03 -0.71063E-07 0.24659E-06 + 30 -0.2085277442E+03 -0.41279E-08 0.38697E-08 + 40 -0.2085277442E+03 -0.81438E-09 0.20747E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:20:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085277442E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2407800271E+02 ( 0.50163E+00/electron) + hartree energy : 0.4613387482E+02 ( 0.96112E+00/electron) + exc-corr energy : -0.5250711821E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018550144E+03 ( -0.96121E+01/ion) + + kinetic (planewave) : 0.1475003002E+03 ( 0.30729E+01/electron) + V_local (planewave) : -0.1445023143E+03 ( -0.30105E+01/electron) + V_nl (planewave) : -0.3297472238E+01 ( -0.68697E-01/electron) + V_Coul (planewave) : 0.9226774964E+02 ( 0.19222E+01/electron) + V_xc. (planewave) : -0.6789026057E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8367596359E+00 + + orbital energies: + 0.7050770E+00 ( 19.186eV) + 0.6126203E+00 ( 16.670eV) + 0.5771418E+00 ( 15.705eV) + 0.5622504E+00 ( 15.300eV) + 0.5564799E+00 ( 15.143eV) + 0.5474055E+00 ( 14.896eV) + 0.5409873E+00 ( 14.721eV) + 0.5409357E+00 ( 14.720eV) + 0.5267643E+00 ( 14.334eV) + 0.5130024E+00 ( 13.960eV) + 0.5051344E+00 ( 13.746eV) + 0.4963433E+00 ( 13.506eV) + 0.4714336E+00 ( 12.828eV) + 0.4637975E+00 ( 12.621eV) + 0.4615826E+00 ( 12.560eV) + 0.4285188E+00 ( 11.661eV) + 0.4252428E+00 ( 11.572eV) + 0.4174573E+00 ( 11.360eV) + 0.4019113E+00 ( 10.937eV) + 0.3866294E+00 ( 10.521eV) + 0.3590594E+00 ( 9.771eV) + 0.3531767E+00 ( 9.611eV) + 0.3400956E+00 ( 9.255eV) + 0.3267939E+00 ( 8.893eV) + 0.3202032E+00 ( 8.713eV) + 0.3193937E+00 ( 8.691eV) + 0.3147283E+00 ( 8.564eV) + 0.2980320E+00 ( 8.110eV) + 0.2722441E+00 ( 7.408eV) + 0.2339229E+00 ( 6.365eV) + 0.2114744E+00 ( 5.755eV) + 0.2017753E+00 ( 5.491eV) + 0.1852551E+00 ( 5.041eV) + 0.1808803E+00 ( 4.922eV) + 0.1647142E+00 ( 4.482eV) + 0.1507282E+00 ( 4.102eV) + -0.6057027E-01 ( -1.648eV) + -0.9357214E-01 ( -2.546eV) + -0.1138530E+00 ( -3.098eV) + -0.1271189E+00 ( -3.459eV) + -0.1378434E+00 ( -3.751eV) + -0.1426634E+00 ( -3.882eV) + -0.1759409E+00 ( -4.788eV) + -0.2291511E+00 ( -6.236eV) + -0.2529622E+00 ( -6.884eV) + -0.2848284E+00 ( -7.751eV) + -0.3154795E+00 ( -8.585eV) + -0.4002083E+00 ( -10.890eV) + + Total PSPW energy : -0.2085277442E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306290E+01 + main loop : 0.139743E+02 + epilogue : 0.364809E-01 + total : 0.170737E+02 + cputime/step: 0.164404E+00 ( 85 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.106464E+00 0.125252E-02 + dot products : 0.284857E+01 0.335126E-01 + geodesic : 0.266703E+01 0.313768E-01 + ffm_dgemm : 0.437285E+00 0.514453E-02 + fmf_dgemm : 0.197373E+01 0.232203E-01 + m_diagonalize : 0.436742E-01 0.513814E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.300962E+00 0.354073E-02 + local pseudopotentials : 0.581980E-03 0.684682E-05 + non-local pseudopotentials : 0.371481E+01 0.437036E-01 + hartree potentials : 0.136108E-01 0.160128E-03 + ion-ion interaction : 0.119054E+01 0.140064E-01 + structure factors : 0.101363E+00 0.119250E-02 + phase factors : 0.782013E-04 0.920015E-06 + masking and packing : 0.381011E+00 0.448248E-02 + queue fft : 0.401584E+01 0.472452E-01 + queue fft (serial) : 0.214726E+01 0.252618E-01 + queue fft (message passing): 0.151920E+01 0.178729E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:20:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:20:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995302831184 48.00000000000001 4.6971688156816072E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.964 beta= 97.782 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128841 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:20:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270650E+03 -0.58640E-05 0.11972E-02 + 20 -0.2085270747E+03 -0.61997E-07 0.21175E-06 + 30 -0.2085270748E+03 -0.33181E-08 0.34534E-08 + 40 -0.2085270748E+03 -0.87827E-09 0.15095E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:21:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270748E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409474496E+02 ( 0.50197E+00/electron) + hartree energy : 0.4610688566E+02 ( 0.96056E+00/electron) + exc-corr energy : -0.5250423259E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018971525E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474816366E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444253371E+03 ( -0.30089E+01/electron) + V_nl (planewave) : -0.3288874871E+01 ( -0.68518E-01/electron) + V_Coul (planewave) : 0.9221377132E+02 ( 0.19211E+01/electron) + V_xc. (planewave) : -0.6788645096E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366254571E+00 + + orbital energies: + 0.7047256E+00 ( 19.177eV) + 0.6120110E+00 ( 16.654eV) + 0.5773842E+00 ( 15.712eV) + 0.5620997E+00 ( 15.296eV) + 0.5562571E+00 ( 15.137eV) + 0.5467177E+00 ( 14.877eV) + 0.5412742E+00 ( 14.729eV) + 0.5412304E+00 ( 14.728eV) + 0.5272744E+00 ( 14.348eV) + 0.5132551E+00 ( 13.966eV) + 0.5050793E+00 ( 13.744eV) + 0.4961169E+00 ( 13.500eV) + 0.4713238E+00 ( 12.825eV) + 0.4640496E+00 ( 12.628eV) + 0.4625578E+00 ( 12.587eV) + 0.4293914E+00 ( 11.684eV) + 0.4253414E+00 ( 11.574eV) + 0.4177104E+00 ( 11.367eV) + 0.4015330E+00 ( 10.926eV) + 0.3873823E+00 ( 10.541eV) + 0.3596301E+00 ( 9.786eV) + 0.3532836E+00 ( 9.613eV) + 0.3402982E+00 ( 9.260eV) + 0.3262225E+00 ( 8.877eV) + 0.3205785E+00 ( 8.723eV) + 0.3195391E+00 ( 8.695eV) + 0.3149168E+00 ( 8.569eV) + 0.2980713E+00 ( 8.111eV) + 0.2723353E+00 ( 7.411eV) + 0.2338102E+00 ( 6.362eV) + 0.2117347E+00 ( 5.762eV) + 0.2023221E+00 ( 5.506eV) + 0.1847680E+00 ( 5.028eV) + 0.1812111E+00 ( 4.931eV) + 0.1654176E+00 ( 4.501eV) + 0.1515862E+00 ( 4.125eV) + -0.5965045E-01 ( -1.623eV) + -0.9381574E-01 ( -2.553eV) + -0.1139547E+00 ( -3.101eV) + -0.1279553E+00 ( -3.482eV) + -0.1375448E+00 ( -3.743eV) + -0.1423870E+00 ( -3.875eV) + -0.1754446E+00 ( -4.774eV) + -0.2286163E+00 ( -6.221eV) + -0.2530018E+00 ( -6.885eV) + -0.2841140E+00 ( -7.731eV) + -0.3149355E+00 ( -8.570eV) + -0.3996481E+00 ( -10.875eV) + + Total PSPW energy : -0.2085270748E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309221E+01 + main loop : 0.129158E+02 + epilogue : 0.367630E-01 + total : 0.160448E+02 + cputime/step: 0.159454E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.101944E+00 0.125857E-02 + dot products : 0.255230E+01 0.315099E-01 + geodesic : 0.228538E+01 0.282146E-01 + ffm_dgemm : 0.420495E+00 0.519130E-02 + fmf_dgemm : 0.180191E+01 0.222458E-01 + m_diagonalize : 0.418479E-01 0.516641E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286878E+00 0.354170E-02 + local pseudopotentials : 0.571966E-03 0.706131E-05 + non-local pseudopotentials : 0.339202E+01 0.418768E-01 + hartree potentials : 0.127876E-01 0.157871E-03 + ion-ion interaction : 0.118896E+01 0.146785E-01 + structure factors : 0.969419E-01 0.119681E-02 + phase factors : 0.588894E-04 0.727029E-06 + masking and packing : 0.368430E+00 0.454852E-02 + queue fft : 0.383566E+01 0.473538E-01 + queue fft (serial) : 0.205304E+01 0.253462E-01 + queue fft (message passing): 0.145583E+01 0.179732E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:21:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:21:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.964 beta= 97.782 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128841 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:21:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270852E+03 -0.36933E-07 0.68558E-05 + 20 -0.2085270852E+03 -0.59254E-09 0.19097E-08 + 30 -0.2085270852E+03 -0.37626E-09 0.20022E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:21:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270852E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409406391E+02 ( 0.50196E+00/electron) + hartree energy : 0.4610356119E+02 ( 0.96049E+00/electron) + exc-corr energy : -0.5250432442E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018998328E+03 ( -0.96143E+01/ion) + + kinetic (planewave) : 0.1474818392E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444194791E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3288849222E+01 ( -0.68518E-01/electron) + V_Coul (planewave) : 0.9220712238E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788656930E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366302994E+00 + + orbital energies: + 0.7047882E+00 ( 19.178eV) + 0.6119941E+00 ( 16.653eV) + 0.5773642E+00 ( 15.711eV) + 0.5620378E+00 ( 15.294eV) + 0.5562469E+00 ( 15.136eV) + 0.5467561E+00 ( 14.878eV) + 0.5412588E+00 ( 14.729eV) + 0.5411733E+00 ( 14.726eV) + 0.5272451E+00 ( 14.347eV) + 0.5132308E+00 ( 13.966eV) + 0.5051038E+00 ( 13.745eV) + 0.4961276E+00 ( 13.500eV) + 0.4713534E+00 ( 12.826eV) + 0.4640375E+00 ( 12.627eV) + 0.4625614E+00 ( 12.587eV) + 0.4293982E+00 ( 11.685eV) + 0.4253393E+00 ( 11.574eV) + 0.4177332E+00 ( 11.367eV) + 0.4015066E+00 ( 10.926eV) + 0.3873954E+00 ( 10.542eV) + 0.3596302E+00 ( 9.786eV) + 0.3532717E+00 ( 9.613eV) + 0.3402974E+00 ( 9.260eV) + 0.3262482E+00 ( 8.878eV) + 0.3205777E+00 ( 8.723eV) + 0.3195167E+00 ( 8.695eV) + 0.3148737E+00 ( 8.568eV) + 0.2980560E+00 ( 8.111eV) + 0.2723230E+00 ( 7.410eV) + 0.2338293E+00 ( 6.363eV) + 0.2117238E+00 ( 5.761eV) + 0.2023025E+00 ( 5.505eV) + 0.1847488E+00 ( 5.027eV) + 0.1812019E+00 ( 4.931eV) + 0.1654030E+00 ( 4.501eV) + 0.1515629E+00 ( 4.124eV) + -0.5973546E-01 ( -1.625eV) + -0.9380060E-01 ( -2.552eV) + -0.1139441E+00 ( -3.101eV) + -0.1279122E+00 ( -3.481eV) + -0.1375462E+00 ( -3.743eV) + -0.1424048E+00 ( -3.875eV) + -0.1754640E+00 ( -4.775eV) + -0.2286423E+00 ( -6.222eV) + -0.2530057E+00 ( -6.885eV) + -0.2841278E+00 ( -7.732eV) + -0.3149458E+00 ( -8.570eV) + -0.3996574E+00 ( -10.875eV) + + Total PSPW energy : -0.2085270852E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223925E+00 + main loop : 0.800910E+01 + epilogue : 0.371211E-01 + total : 0.827015E+01 + cputime/step: 0.166856E+00 ( 48 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.616615E-01 0.128461E-02 + dot products : 0.154945E+01 0.322802E-01 + geodesic : 0.140000E+01 0.291667E-01 + ffm_dgemm : 0.250678E+00 0.522245E-02 + fmf_dgemm : 0.107574E+01 0.224112E-01 + m_diagonalize : 0.248642E-01 0.518004E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170011E+00 0.354189E-02 + local pseudopotentials : 0.578880E-03 0.120600E-04 + non-local pseudopotentials : 0.207044E+01 0.431341E-01 + hartree potentials : 0.788522E-02 0.164275E-03 + ion-ion interaction : 0.891248E+00 0.185677E-01 + structure factors : 0.666420E-01 0.138838E-02 + phase factors : 0.660419E-04 0.137587E-05 + masking and packing : 0.219836E+00 0.457993E-02 + queue fft : 0.226390E+01 0.471646E-01 + queue fft (serial) : 0.121038E+01 0.252162E-01 + queue fft (message passing): 0.859391E+00 0.179040E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:21:08 2011 <<< +warning: line search wanted E= -208.529270 found E= -208.524598 Giving up search, set alpha= 0.01 + + -------- + Step 67 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99444637 5.47614123 3.02577498 + 2 Si 14.0000 4.39279073 6.28377515 6.60340228 + 3 Si 14.0000 1.98073262 10.00042437 3.34754075 + 4 Si 14.0000 3.40650449 1.75949201 6.28163651 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29504902 9.12669595 8.76301798 + 7 Mg 12.0000 4.09218809 2.63322043 0.86615928 + 8 O 8.0000 0.10903422 8.30278596 1.66748178 + 9 O 8.0000 5.27820288 3.45713042 7.96169548 + 10 O 8.0000 3.45912534 7.24588979 3.50216754 + 11 O 8.0000 1.92811176 4.51402659 6.12700972 + 12 O 8.0000 0.63573666 5.80297100 9.55722322 + 13 O 8.0000 4.75150044 5.95694538 0.07195404 + 14 O 8.0000 1.28116835 2.09398567 2.34533756 + 15 O 8.0000 4.10606875 9.66593071 7.28383970 + 16 O 8.0000 4.61434789 11.30425890 3.58962162 + 17 O 8.0000 0.77288921 0.45565748 6.03955564 + 18 O 8.0000 0.16416607 7.68298420 5.66558772 + 19 O 8.0000 5.22307103 4.07693218 3.96358954 + 20 H 1.0000 5.63523801 9.17534972 4.87616319 + 21 H 1.0000 -0.24800091 2.58456666 4.75301407 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.685 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.970 beta= 97.780 gamma= 89.095 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:21:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.970 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64127592 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:21:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085268348E+03 -0.37298E-06 0.83286E-04 + 20 -0.2085268355E+03 -0.41139E-08 0.15816E-07 + 30 -0.2085268355E+03 -0.77142E-09 0.20489E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:21:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085268355E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2409092530E+02 ( 0.50189E+00/electron) + hartree energy : 0.4611430890E+02 ( 0.96071E+00/electron) + exc-corr energy : -0.5250482463E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018858604E+03 ( -0.96136E+01/ion) + + kinetic (planewave) : 0.1474847698E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444452743E+03 ( -0.30093E+01/electron) + V_nl (planewave) : -0.3289954843E+01 ( -0.68541E-01/electron) + V_Coul (planewave) : 0.9222861780E+02 ( 0.19214E+01/electron) + V_xc. (planewave) : -0.6788723319E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366548266E+00 + + orbital energies: + 0.7047892E+00 ( 19.178eV) + 0.6121628E+00 ( 16.658eV) + 0.5773586E+00 ( 15.711eV) + 0.5621572E+00 ( 15.297eV) + 0.5563134E+00 ( 15.138eV) + 0.5468717E+00 ( 14.881eV) + 0.5412208E+00 ( 14.727eV) + 0.5411963E+00 ( 14.727eV) + 0.5271605E+00 ( 14.345eV) + 0.5131977E+00 ( 13.965eV) + 0.5050855E+00 ( 13.744eV) + 0.4961675E+00 ( 13.502eV) + 0.4713376E+00 ( 12.826eV) + 0.4640109E+00 ( 12.626eV) + 0.4623095E+00 ( 12.580eV) + 0.4291756E+00 ( 11.679eV) + 0.4253188E+00 ( 11.574eV) + 0.4176453E+00 ( 11.365eV) + 0.4016383E+00 ( 10.929eV) + 0.3871835E+00 ( 10.536eV) + 0.3594929E+00 ( 9.782eV) + 0.3532619E+00 ( 9.613eV) + 0.3402459E+00 ( 9.259eV) + 0.3263572E+00 ( 8.881eV) + 0.3204841E+00 ( 8.721eV) + 0.3195156E+00 ( 8.695eV) + 0.3148922E+00 ( 8.569eV) + 0.2980640E+00 ( 8.111eV) + 0.2723275E+00 ( 7.410eV) + 0.2338316E+00 ( 6.363eV) + 0.2116782E+00 ( 5.760eV) + 0.2021902E+00 ( 5.502eV) + 0.1849016E+00 ( 5.031eV) + 0.1811297E+00 ( 4.929eV) + 0.1652480E+00 ( 4.497eV) + 0.1513787E+00 ( 4.119eV) + -0.5985444E-01 ( -1.629eV) + -0.9376554E-01 ( -2.552eV) + -0.1139399E+00 ( -3.100eV) + -0.1277670E+00 ( -3.477eV) + -0.1376229E+00 ( -3.745eV) + -0.1424436E+00 ( -3.876eV) + -0.1755658E+00 ( -4.777eV) + -0.2287459E+00 ( -6.225eV) + -0.2529936E+00 ( -6.884eV) + -0.2842868E+00 ( -7.736eV) + -0.3150661E+00 ( -8.573eV) + -0.3997855E+00 ( -10.879eV) + + Total PSPW energy : -0.2085268355E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00198 0.00228 0.00604 ) + 2 Si ( 0.00198 -0.00228 -0.00604 ) + 3 Si ( 0.00274 -0.00614 -0.00302 ) + 4 Si ( -0.00274 0.00614 0.00302 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00493 -0.00259 -0.00053 ) + 7 Mg ( 0.00493 0.00259 0.00053 ) + 8 O ( 0.00027 0.00841 -0.00521 ) + 9 O ( -0.00027 -0.00841 0.00521 ) + 10 O ( 0.00497 0.00801 -0.00436 ) + 11 O ( -0.00497 -0.00801 0.00436 ) + 12 O ( -0.00198 -0.00658 -0.00562 ) + 13 O ( 0.00198 0.00658 0.00562 ) + 14 O ( -0.00286 0.00038 -0.00311 ) + 15 O ( 0.00286 -0.00038 0.00311 ) + 16 O ( 0.00166 -0.01526 0.00472 ) + 17 O ( -0.00166 0.01526 -0.00472 ) + 18 O ( -0.00610 0.00044 -0.00979 ) + 19 O ( 0.00610 -0.00044 0.00979 ) + 20 H ( -0.00198 0.00207 0.00295 ) + 21 H ( 0.00198 -0.00207 -0.00295 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.410341E-01 + |F|/nion = 0.195401E-02 + max|Fatom|= 0.160591E-01 ( 0.826eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00722 -0.00938 0.01424 ) + ( -0.01759 0.00605 -0.01821 ) + ( 0.02078 -0.01630 0.00187 ) + =================================================== + |S| = 0.41491E-01 + pressure = 0.235E-03 au + = 0.692E-01 Mbar + = 0.692E+01 GPa + = 0.683E+05 atm + + + dE/da = -0.00750 + dE/db = 0.00605 + dE/dc = -0.00137 + dE/dalpha = 0.18050 + dE/dbeta = -0.13997 + dE/dgamma = 0.12764 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305962E+01 + main loop : 0.138410E+02 + epilogue : 0.376861E-01 + total : 0.169383E+02 + cputime/step: 0.242824E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.979393E-01 0.171823E-02 + dot products : 0.203670E+01 0.357315E-01 + geodesic : 0.168697E+01 0.295959E-01 + ffm_dgemm : 0.298378E+00 0.523469E-02 + fmf_dgemm : 0.127827E+01 0.224259E-01 + m_diagonalize : 0.303054E-01 0.531673E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.202042E+00 0.354460E-02 + local pseudopotentials : 0.438786E-02 0.769799E-04 + non-local pseudopotentials : 0.269968E+01 0.473627E-01 + hartree potentials : 0.919724E-02 0.161355E-03 + ion-ion interaction : 0.184585E+01 0.323833E-01 + structure factors : 0.859799E-01 0.150842E-02 + phase factors : 0.631809E-04 0.110844E-05 + masking and packing : 0.273623E+00 0.480041E-02 + queue fft : 0.267206E+01 0.468782E-01 + queue fft (serial) : 0.143728E+01 0.252155E-01 + queue fft (message passing): 0.100636E+01 0.176554E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:21:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 67 -208.52683547 1.4D-03 0.18050 0.05847 0.00014 0.00049 4390.1 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:21:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979809904053 48.00000000000000 2.0190095947469899E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.111 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.345 0.715 9.625 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.009 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.966 c= 9.745 + alpha= 85.791 beta= 97.862 gamma= 89.057 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64186730 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:21:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085180368E+03 -0.55686E-04 0.97320E-02 + 20 -0.2085181294E+03 -0.58678E-06 0.21439E-05 + 30 -0.2085181307E+03 -0.26645E-07 0.40548E-07 + 40 -0.2085181308E+03 -0.16431E-08 0.16970E-08 + 50 -0.2085181308E+03 -0.98392E-09 0.14816E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:21:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085181308E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2413764501E+02 ( 0.50287E+00/electron) + hartree energy : 0.4602408848E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5249642077E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020112180E+03 ( -0.96196E+01/ion) + + kinetic (planewave) : 0.1474222592E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441970946E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3259745061E+01 ( -0.67911E-01/electron) + V_Coul (planewave) : 0.9204817696E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6787595149E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8362686534E+00 + + orbital energies: + 0.7037710E+00 ( 19.151eV) + 0.6106502E+00 ( 16.617eV) + 0.5774633E+00 ( 15.714eV) + 0.5619105E+00 ( 15.290eV) + 0.5559612E+00 ( 15.129eV) + 0.5453540E+00 ( 14.840eV) + 0.5422023E+00 ( 14.754eV) + 0.5421749E+00 ( 14.753eV) + 0.5289535E+00 ( 14.394eV) + 0.5139225E+00 ( 13.985eV) + 0.5046251E+00 ( 13.732eV) + 0.4955055E+00 ( 13.483eV) + 0.4714677E+00 ( 12.829eV) + 0.4651652E+00 ( 12.658eV) + 0.4639638E+00 ( 12.625eV) + 0.4315141E+00 ( 11.742eV) + 0.4256874E+00 ( 11.584eV) + 0.4185980E+00 ( 11.391eV) + 0.4005786E+00 ( 10.900eV) + 0.3896978E+00 ( 10.604eV) + 0.3613276E+00 ( 9.832eV) + 0.3534418E+00 ( 9.618eV) + 0.3407387E+00 ( 9.272eV) + 0.3253588E+00 ( 8.854eV) + 0.3213014E+00 ( 8.743eV) + 0.3193916E+00 ( 8.691eV) + 0.3153765E+00 ( 8.582eV) + 0.2981799E+00 ( 8.114eV) + 0.2725689E+00 ( 7.417eV) + 0.2334130E+00 ( 6.352eV) + 0.2121364E+00 ( 5.773eV) + 0.2038425E+00 ( 5.547eV) + 0.1833140E+00 ( 4.988eV) + 0.1820572E+00 ( 4.954eV) + 0.1672641E+00 ( 4.552eV) + 0.1539027E+00 ( 4.188eV) + -0.5735574E-01 ( -1.561eV) + -0.9431908E-01 ( -2.567eV) + -0.1144204E+00 ( -3.114eV) + -0.1299337E+00 ( -3.536eV) + -0.1369862E+00 ( -3.728eV) + -0.1424227E+00 ( -3.876eV) + -0.1742991E+00 ( -4.743eV) + -0.2269679E+00 ( -6.176eV) + -0.2531275E+00 ( -6.888eV) + -0.2824921E+00 ( -7.687eV) + -0.3132929E+00 ( -8.525eV) + -0.3983419E+00 ( -10.840eV) + + Total PSPW energy : -0.2085181308E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307499E+01 + main loop : 0.150193E+02 + epilogue : 0.375631E-01 + total : 0.181318E+02 + cputime/step: 0.156451E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.119162E+00 0.124127E-02 + dot products : 0.284329E+01 0.296176E-01 + geodesic : 0.274810E+01 0.286261E-01 + ffm_dgemm : 0.495949E+00 0.516613E-02 + fmf_dgemm : 0.212619E+01 0.221478E-01 + m_diagonalize : 0.490937E-01 0.511393E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339629E+00 0.353781E-02 + local pseudopotentials : 0.571012E-03 0.594805E-05 + non-local pseudopotentials : 0.374465E+01 0.390068E-01 + hartree potentials : 0.147333E-01 0.153472E-03 + ion-ion interaction : 0.148559E+01 0.154749E-01 + structure factors : 0.116416E+00 0.121266E-02 + phase factors : 0.641346E-04 0.668069E-06 + masking and packing : 0.420331E+00 0.437845E-02 + queue fft : 0.443128E+01 0.461592E-01 + queue fft (serial) : 0.242290E+01 0.252386E-01 + queue fft (message passing): 0.163968E+01 0.170800E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:21:44 2011 <<< + Line search: + step= 0.50 grad=-6.8D-03 hess= 4.8D-02 energy= -208.518131 mode=bracket + new step= 0.07 predicted energy= -208.527075 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:21:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995953363856 48.00000000000000 4.0466361440394394E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.944 beta= 97.791 gamma= 89.090 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64135884 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:21:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236488E+03 -0.43022E-04 0.71913E-02 + 20 -0.2085237203E+03 -0.46812E-06 0.17162E-05 + 30 -0.2085237214E+03 -0.25804E-07 0.35741E-07 + 40 -0.2085237215E+03 -0.16255E-08 0.15017E-08 + 50 -0.2085237215E+03 -0.97636E-09 0.16952E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085237215E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409764286E+02 ( 0.50203E+00/electron) + hartree energy : 0.4609839944E+02 ( 0.96038E+00/electron) + exc-corr energy : -0.5250309926E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019047918E+03 ( -0.96145E+01/ion) + + kinetic (planewave) : 0.1474681675E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444019401E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3280457219E+01 ( -0.68343E-01/electron) + V_Coul (planewave) : 0.9219679888E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788492619E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365908841E+00 + + orbital energies: + 0.7046517E+00 ( 19.175eV) + 0.6120246E+00 ( 16.654eV) + 0.5773802E+00 ( 15.711eV) + 0.5620639E+00 ( 15.295eV) + 0.5561811E+00 ( 15.135eV) + 0.5466888E+00 ( 14.876eV) + 0.5414256E+00 ( 14.733eV) + 0.5412944E+00 ( 14.729eV) + 0.5273678E+00 ( 14.351eV) + 0.5133531E+00 ( 13.969eV) + 0.5049958E+00 ( 13.742eV) + 0.4960944E+00 ( 13.500eV) + 0.4712592E+00 ( 12.824eV) + 0.4640856E+00 ( 12.629eV) + 0.4626420E+00 ( 12.589eV) + 0.4294499E+00 ( 11.686eV) + 0.4253389E+00 ( 11.574eV) + 0.4178377E+00 ( 11.370eV) + 0.4014828E+00 ( 10.925eV) + 0.3875348E+00 ( 10.545eV) + 0.3599199E+00 ( 9.794eV) + 0.3532717E+00 ( 9.613eV) + 0.3403321E+00 ( 9.261eV) + 0.3261720E+00 ( 8.876eV) + 0.3205744E+00 ( 8.723eV) + 0.3195265E+00 ( 8.695eV) + 0.3149681E+00 ( 8.571eV) + 0.2980591E+00 ( 8.111eV) + 0.2723412E+00 ( 7.411eV) + 0.2338247E+00 ( 6.363eV) + 0.2117513E+00 ( 5.762eV) + 0.2024351E+00 ( 5.509eV) + 0.1847549E+00 ( 5.027eV) + 0.1813149E+00 ( 4.934eV) + 0.1656102E+00 ( 4.507eV) + 0.1517302E+00 ( 4.129eV) + -0.5953669E-01 ( -1.620eV) + -0.9389382E-01 ( -2.555eV) + -0.1140244E+00 ( -3.103eV) + -0.1280958E+00 ( -3.486eV) + -0.1375562E+00 ( -3.743eV) + -0.1424087E+00 ( -3.875eV) + -0.1754177E+00 ( -4.773eV) + -0.2285368E+00 ( -6.219eV) + -0.2530195E+00 ( -6.885eV) + -0.2840370E+00 ( -7.729eV) + -0.3148042E+00 ( -8.566eV) + -0.3995865E+00 ( -10.873eV) + + Total PSPW energy : -0.2085237215E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307245E+01 + main loop : 0.157290E+02 + epilogue : 0.383329E-01 + total : 0.188398E+02 + cputime/step: 0.157290E+00 ( 100 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.124396E+00 0.124396E-02 + dot products : 0.309098E+01 0.309098E-01 + geodesic : 0.279154E+01 0.279154E-01 + ffm_dgemm : 0.501314E+00 0.501314E-02 + fmf_dgemm : 0.216435E+01 0.216435E-01 + m_diagonalize : 0.495660E-01 0.495660E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.354302E+00 0.354302E-02 + local pseudopotentials : 0.571012E-03 0.571012E-05 + non-local pseudopotentials : 0.411211E+01 0.411211E-01 + hartree potentials : 0.156114E-01 0.156114E-03 + ion-ion interaction : 0.148665E+01 0.148665E-01 + structure factors : 0.120378E+00 0.120378E-02 + phase factors : 0.648499E-04 0.648499E-06 + masking and packing : 0.438929E+00 0.438929E-02 + queue fft : 0.464050E+01 0.464050E-01 + queue fft (serial) : 0.250830E+01 0.250830E-01 + queue fft (message passing): 0.173923E+01 0.173923E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.963 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129664 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269528E+03 -0.81510E-06 0.11161E-03 + 20 -0.2085269542E+03 -0.82689E-08 0.26537E-07 + 30 -0.2085269542E+03 -0.84869E-09 0.37716E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269542E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409260318E+02 ( 0.50193E+00/electron) + hartree energy : 0.4611125218E+02 ( 0.96065E+00/electron) + exc-corr energy : -0.5250458721E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018906324E+03 ( -0.96138E+01/ion) + + kinetic (planewave) : 0.1474835559E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444369739E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3289568734E+01 ( -0.68533E-01/electron) + V_Coul (planewave) : 0.9222250436E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788691437E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366421053E+00 + + orbital energies: + 0.7047529E+00 ( 19.177eV) + 0.6121052E+00 ( 16.656eV) + 0.5773630E+00 ( 15.711eV) + 0.5621355E+00 ( 15.297eV) + 0.5562939E+00 ( 15.138eV) + 0.5468147E+00 ( 14.880eV) + 0.5412452E+00 ( 14.728eV) + 0.5412271E+00 ( 14.728eV) + 0.5272183E+00 ( 14.346eV) + 0.5132241E+00 ( 13.966eV) + 0.5050762E+00 ( 13.744eV) + 0.4961484E+00 ( 13.501eV) + 0.4713214E+00 ( 12.825eV) + 0.4640323E+00 ( 12.627eV) + 0.4624075E+00 ( 12.583eV) + 0.4292584E+00 ( 11.681eV) + 0.4253308E+00 ( 11.574eV) + 0.4176741E+00 ( 11.366eV) + 0.4016021E+00 ( 10.928eV) + 0.3872597E+00 ( 10.538eV) + 0.3595505E+00 ( 9.784eV) + 0.3532632E+00 ( 9.613eV) + 0.3402698E+00 ( 9.259eV) + 0.3263051E+00 ( 8.879eV) + 0.3205138E+00 ( 8.722eV) + 0.3195279E+00 ( 8.695eV) + 0.3149096E+00 ( 8.569eV) + 0.2980720E+00 ( 8.111eV) + 0.2723331E+00 ( 7.411eV) + 0.2338167E+00 ( 6.363eV) + 0.2116978E+00 ( 5.761eV) + 0.2022438E+00 ( 5.503eV) + 0.1848548E+00 ( 5.030eV) + 0.1811622E+00 ( 4.930eV) + 0.1653136E+00 ( 4.498eV) + 0.1514722E+00 ( 4.122eV) + -0.5976412E-01 ( -1.626eV) + -0.9378581E-01 ( -2.552eV) + -0.1139504E+00 ( -3.101eV) + -0.1278453E+00 ( -3.479eV) + -0.1375943E+00 ( -3.744eV) + -0.1424254E+00 ( -3.876eV) + -0.1755144E+00 ( -4.776eV) + -0.2286843E+00 ( -6.223eV) + -0.2529958E+00 ( -6.884eV) + -0.2842136E+00 ( -7.734eV) + -0.3149943E+00 ( -8.571eV) + -0.3997278E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269542E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306037E+01 + main loop : 0.942302E+01 + epilogue : 0.371580E-01 + total : 0.125205E+02 + cputime/step: 0.159712E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.741594E-01 0.125694E-02 + dot products : 0.181503E+01 0.307632E-01 + geodesic : 0.166817E+01 0.282740E-01 + ffm_dgemm : 0.309832E+00 0.525139E-02 + fmf_dgemm : 0.133089E+01 0.225574E-01 + m_diagonalize : 0.313439E-01 0.531253E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208816E+00 0.353926E-02 + local pseudopotentials : 0.574112E-03 0.973071E-05 + non-local pseudopotentials : 0.244601E+01 0.414578E-01 + hartree potentials : 0.951290E-02 0.161236E-03 + ion-ion interaction : 0.892687E+00 0.151303E-01 + structure factors : 0.715806E-01 0.121323E-02 + phase factors : 0.760555E-04 0.128908E-05 + masking and packing : 0.266254E+00 0.451278E-02 + queue fft : 0.275690E+01 0.467271E-01 + queue fft (serial) : 0.148555E+01 0.251789E-01 + queue fft (message passing): 0.103600E+01 0.175594E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:15 2011 <<< +warning: line search wanted E= -208.527075 found E= -208.523721 Backtracked to alpha= 0.02 + + -------- + Step 68 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99424645 5.47662331 3.02612506 + 2 Si 14.0000 4.39260709 6.28442432 6.60290479 + 3 Si 14.0000 1.98080324 10.00064465 3.34721177 + 4 Si 14.0000 3.40605030 1.76040299 6.28181809 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29418724 9.12750010 8.76273805 + 7 Mg 12.0000 4.09266631 2.63354754 0.86629180 + 8 O 8.0000 0.10893911 8.30308948 1.66732207 + 9 O 8.0000 5.27791443 3.45795816 7.96170779 + 10 O 8.0000 3.45938291 7.24641401 3.50164996 + 11 O 8.0000 1.92747064 4.51463362 6.12737989 + 12 O 8.0000 0.63526798 5.80378749 9.55687587 + 13 O 8.0000 4.75158556 5.95726015 0.07215399 + 14 O 8.0000 1.28095929 2.09441765 2.34488844 + 15 O 8.0000 4.10589425 9.66662999 7.28414141 + 16 O 8.0000 4.61447883 11.30407556 3.58991798 + 17 O 8.0000 0.77237471 0.45697207 6.03911187 + 18 O 8.0000 0.16343344 7.68388630 5.66492719 + 19 O 8.0000 5.22342010 4.07716133 3.96410267 + 20 H 1.0000 5.63403842 9.17807573 4.87575374 + 21 H 1.0000 -0.24718487 2.58297190 4.75327611 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.963 beta= 97.783 gamma= 89.094 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:15 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.963 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129664 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269542E+03 -0.32468E-09 0.35994E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269542E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409260266E+02 ( 0.50193E+00/electron) + hartree energy : 0.4611125163E+02 ( 0.96065E+00/electron) + exc-corr energy : -0.5250458715E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018906324E+03 ( -0.96138E+01/ion) + + kinetic (planewave) : 0.1474835551E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444369725E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3289568897E+01 ( -0.68533E-01/electron) + V_Coul (planewave) : 0.9222250326E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788691429E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366421080E+00 + + orbital energies: + 0.7047530E+00 ( 19.177eV) + 0.6121052E+00 ( 16.656eV) + 0.5773630E+00 ( 15.711eV) + 0.5621355E+00 ( 15.297eV) + 0.5562939E+00 ( 15.138eV) + 0.5468146E+00 ( 14.880eV) + 0.5412452E+00 ( 14.728eV) + 0.5412271E+00 ( 14.728eV) + 0.5272183E+00 ( 14.346eV) + 0.5132241E+00 ( 13.966eV) + 0.5050762E+00 ( 13.744eV) + 0.4961485E+00 ( 13.501eV) + 0.4713214E+00 ( 12.825eV) + 0.4640323E+00 ( 12.627eV) + 0.4624075E+00 ( 12.583eV) + 0.4292584E+00 ( 11.681eV) + 0.4253308E+00 ( 11.574eV) + 0.4176741E+00 ( 11.366eV) + 0.4016021E+00 ( 10.928eV) + 0.3872597E+00 ( 10.538eV) + 0.3595505E+00 ( 9.784eV) + 0.3532632E+00 ( 9.613eV) + 0.3402698E+00 ( 9.259eV) + 0.3263051E+00 ( 8.879eV) + 0.3205138E+00 ( 8.722eV) + 0.3195279E+00 ( 8.695eV) + 0.3149095E+00 ( 8.569eV) + 0.2980720E+00 ( 8.111eV) + 0.2723331E+00 ( 7.411eV) + 0.2338167E+00 ( 6.363eV) + 0.2116977E+00 ( 5.761eV) + 0.2022437E+00 ( 5.503eV) + 0.1848548E+00 ( 5.030eV) + 0.1811622E+00 ( 4.930eV) + 0.1653136E+00 ( 4.498eV) + 0.1514722E+00 ( 4.122eV) + -0.5976413E-01 ( -1.626eV) + -0.9378582E-01 ( -2.552eV) + -0.1139504E+00 ( -3.101eV) + -0.1278453E+00 ( -3.479eV) + -0.1375943E+00 ( -3.744eV) + -0.1424254E+00 ( -3.876eV) + -0.1755144E+00 ( -4.776eV) + -0.2286843E+00 ( -6.223eV) + -0.2529958E+00 ( -6.884eV) + -0.2842136E+00 ( -7.734eV) + -0.3149943E+00 ( -8.571eV) + -0.3997278E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269542E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00197 0.00229 0.00595 ) + 2 Si ( 0.00197 -0.00229 -0.00595 ) + 3 Si ( 0.00267 -0.00615 -0.00298 ) + 4 Si ( -0.00267 0.00615 0.00298 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00486 -0.00261 -0.00065 ) + 7 Mg ( 0.00486 0.00261 0.00065 ) + 8 O ( 0.00031 0.00822 -0.00514 ) + 9 O ( -0.00031 -0.00822 0.00514 ) + 10 O ( 0.00486 0.00771 -0.00429 ) + 11 O ( -0.00486 -0.00771 0.00429 ) + 12 O ( -0.00198 -0.00637 -0.00542 ) + 13 O ( 0.00198 0.00637 0.00542 ) + 14 O ( -0.00275 0.00027 -0.00288 ) + 15 O ( 0.00275 -0.00027 0.00288 ) + 16 O ( 0.00167 -0.01485 0.00463 ) + 17 O ( -0.00167 0.01485 -0.00463 ) + 18 O ( -0.00593 0.00045 -0.00954 ) + 19 O ( 0.00593 -0.00045 0.00954 ) + 20 H ( -0.00196 0.00200 0.00288 ) + 21 H ( 0.00196 -0.00200 -0.00288 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.400442E-01 + |F|/nion = 0.190687E-02 + max|Fatom|= 0.156460E-01 ( 0.805eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00709 -0.00937 0.01411 ) + ( -0.01756 0.00611 -0.01809 ) + ( 0.02058 -0.01620 0.00182 ) + =================================================== + |S| = 0.41224E-01 + pressure = 0.281E-03 au + = 0.826E-01 Mbar + = 0.826E+01 GPa + = 0.816E+05 atm + + + dE/da = -0.00737 + dE/db = 0.00611 + dE/dc = -0.00140 + dE/dalpha = 0.17934 + dE/dbeta = -0.13865 + dE/dgamma = 0.12735 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223197E+00 + main loop : 0.569137E+01 + epilogue : 0.375650E-01 + total : 0.595213E+01 + cputime/step: 0.142284E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.352061E-01 0.880152E-02 + dot products : 0.457293E+00 0.114323E+00 + geodesic : 0.476780E-01 0.119195E-01 + ffm_dgemm : 0.142879E-01 0.357199E-02 + fmf_dgemm : 0.438957E-01 0.109739E-01 + m_diagonalize : 0.244117E-02 0.610292E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141001E-01 0.352502E-02 + local pseudopotentials : 0.440788E-02 0.110197E-02 + non-local pseudopotentials : 0.681849E+00 0.170462E+00 + hartree potentials : 0.661850E-03 0.165462E-03 + ion-ion interaction : 0.124288E+01 0.310721E+00 + structure factors : 0.314336E-01 0.785840E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.460157E-01 0.115039E-01 + queue fft : 0.193160E+00 0.482900E-01 + queue fft (serial) : 0.101305E+00 0.253262E-01 + queue fft (message passing): 0.749595E-01 0.187399E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 68 -208.52695419 -1.2D-04 0.17934 0.05736 0.00006 0.00020 4445.5 ok ok Restricting overall step due to uphill motion. alpha= 0.90 @@ -69290,7 +88750,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:22:21 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -69320,7 +88780,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974632822048 47.99999999999999 2.5367177951807207E-004 + 47.99970658477135 48.00000000000001 2.9341522864712033E-004 number of processors used: 1 processor grid : 1 x 1 @@ -69377,20 +88837,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.723 0.112 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.735 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + lattice: a1=< 6.724 0.115 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.359 0.744 9.621 > + reciprocal: b1=< 0.934 0.000 0.132 > + b2=< -0.010 0.573 -0.046 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.966 c= 9.745 - alpha= 85.676 beta= 97.934 gamma= 89.049 + lattice: a= 6.725 b= 10.965 c= 9.745 + alpha= 85.623 beta= 97.938 gamma= 89.024 omega= 709.3 density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64213667 + madelung= 1.64231015 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -69405,85 +88865,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:22:24 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085044814E+03 -0.90636E-05 0.89285E-03 - 20 -0.2085044971E+03 -0.11756E-06 0.48014E-06 - 30 -0.2085044973E+03 -0.35809E-08 0.12511E-07 - 40 -0.2085044974E+03 -0.90634E-09 0.19170E-09 + 10 -0.2085042545E+03 -0.80891E-04 0.13071E-01 + 20 -0.2085043896E+03 -0.84279E-06 0.30050E-05 + 30 -0.2085043914E+03 -0.33528E-07 0.52101E-07 + 40 -0.2085043915E+03 -0.23346E-08 0.19639E-08 + 50 -0.2085043915E+03 -0.80026E-09 0.46686E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:52 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:22:40 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085044974E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2414572253E+02 ( 0.50304E+00/electron) - hartree energy : 0.4596694213E+02 ( 0.95764E+00/electron) - exc-corr energy : -0.5249364924E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020616562E+03 ( -0.96220E+01/ion) + total energy : -0.2085043915E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2415287496E+02 ( 0.50318E+00/electron) + hartree energy : 0.4598582526E+02 ( 0.95804E+00/electron) + exc-corr energy : -0.5249380428E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2020499077E+03 ( -0.96214E+01/ion) - kinetic (planewave) : 0.1473780945E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440596845E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3234544019E+01 ( -0.67386E-01/electron) - V_Coul (planewave) : 0.9193388425E+02 ( 0.19153E+01/electron) - V_xc. (planewave) : -0.6787202768E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8361647800E+00 + kinetic (planewave) : 0.1473877962E+03 ( 0.30706E+01/electron) + V_local (planewave) : -0.1440931103E+03 ( -0.30019E+01/electron) + V_nl (planewave) : -0.3241190683E+01 ( -0.67525E-01/electron) + V_Coul (planewave) : 0.9197165051E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6787227078E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8361270365E+00 orbital energies: - 0.7048495E+00 ( 19.180eV) - 0.6096495E+00 ( 16.590eV) - 0.5770640E+00 ( 15.703eV) - 0.5612373E+00 ( 15.272eV) - 0.5564512E+00 ( 15.142eV) - 0.5463478E+00 ( 14.867eV) - 0.5429966E+00 ( 14.776eV) - 0.5424295E+00 ( 14.760eV) - 0.5287288E+00 ( 14.388eV) - 0.5140780E+00 ( 13.989eV) - 0.5048171E+00 ( 13.737eV) - 0.4940649E+00 ( 13.444eV) - 0.4724020E+00 ( 12.855eV) - 0.4650491E+00 ( 12.655eV) - 0.4636570E+00 ( 12.617eV) - 0.4321659E+00 ( 11.760eV) - 0.4247570E+00 ( 11.558eV) - 0.4193104E+00 ( 11.410eV) - 0.4016321E+00 ( 10.929eV) - 0.3911838E+00 ( 10.645eV) - 0.3617168E+00 ( 9.843eV) - 0.3537994E+00 ( 9.627eV) - 0.3404812E+00 ( 9.265eV) - 0.3266859E+00 ( 8.890eV) - 0.3211439E+00 ( 8.739eV) - 0.3186569E+00 ( 8.671eV) - 0.3154688E+00 ( 8.584eV) - 0.2977285E+00 ( 8.102eV) - 0.2724952E+00 ( 7.415eV) - 0.2333656E+00 ( 6.350eV) - 0.2112765E+00 ( 5.749eV) - 0.2033875E+00 ( 5.535eV) - 0.1824991E+00 ( 4.966eV) - 0.1821201E+00 ( 4.956eV) - 0.1683619E+00 ( 4.581eV) - 0.1554939E+00 ( 4.231eV) - -0.5746002E-01 ( -1.564eV) - -0.9334835E-01 ( -2.540eV) - -0.1157275E+00 ( -3.149eV) - -0.1299457E+00 ( -3.536eV) - -0.1373841E+00 ( -3.738eV) - -0.1425539E+00 ( -3.879eV) - -0.1747093E+00 ( -4.754eV) - -0.2272581E+00 ( -6.184eV) - -0.2532010E+00 ( -6.890eV) - -0.2832410E+00 ( -7.707eV) - -0.3113965E+00 ( -8.474eV) - -0.3984661E+00 ( -10.843eV) + 0.7035532E+00 ( 19.145eV) + 0.6103990E+00 ( 16.610eV) + 0.5771714E+00 ( 15.706eV) + 0.5618491E+00 ( 15.289eV) + 0.5569397E+00 ( 15.155eV) + 0.5451972E+00 ( 14.836eV) + 0.5431545E+00 ( 14.780eV) + 0.5426775E+00 ( 14.767eV) + 0.5294425E+00 ( 14.407eV) + 0.5139013E+00 ( 13.984eV) + 0.5044704E+00 ( 13.727eV) + 0.4951387E+00 ( 13.474eV) + 0.4716217E+00 ( 12.834eV) + 0.4657010E+00 ( 12.672eV) + 0.4637200E+00 ( 12.619eV) + 0.4320223E+00 ( 11.756eV) + 0.4261046E+00 ( 11.595eV) + 0.4194315E+00 ( 11.413eV) + 0.4004968E+00 ( 10.898eV) + 0.3903738E+00 ( 10.623eV) + 0.3619021E+00 ( 9.848eV) + 0.3535594E+00 ( 9.621eV) + 0.3408621E+00 ( 9.275eV) + 0.3257104E+00 ( 8.863eV) + 0.3214105E+00 ( 8.746eV) + 0.3191298E+00 ( 8.684eV) + 0.3155868E+00 ( 8.588eV) + 0.2981917E+00 ( 8.114eV) + 0.2728309E+00 ( 7.424eV) + 0.2333315E+00 ( 6.349eV) + 0.2120543E+00 ( 5.770eV) + 0.2040088E+00 ( 5.551eV) + 0.1830319E+00 ( 4.981eV) + 0.1822545E+00 ( 4.959eV) + 0.1677108E+00 ( 4.564eV) + 0.1543925E+00 ( 4.201eV) + -0.5709053E-01 ( -1.554eV) + -0.9430306E-01 ( -2.566eV) + -0.1146373E+00 ( -3.119eV) + -0.1302969E+00 ( -3.546eV) + -0.1369253E+00 ( -3.726eV) + -0.1427726E+00 ( -3.885eV) + -0.1741500E+00 ( -4.739eV) + -0.2265188E+00 ( -6.164eV) + -0.2532811E+00 ( -6.892eV) + -0.2821316E+00 ( -7.677eV) + -0.3126584E+00 ( -8.508eV) + -0.3981310E+00 ( -10.834eV) - Total PSPW energy : -0.2085044974E+03 + Total PSPW energy : -0.2085043915E+03 === Spin Contamination === @@ -69519,43 +88980,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309393E+01 - main loop : 0.116828E+02 - epilogue : 0.355711E-01 - total : 0.148123E+02 - cputime/step: 0.147884E+00 ( 79 evalulations, 34 linesearches) + prologue : 0.306168E+01 + main loop : 0.162443E+02 + epilogue : 0.386992E-01 + total : 0.193447E+02 + cputime/step: 0.160835E+00 ( 101 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.960317E-01 0.121559E-02 - dot products : 0.211658E+01 0.267921E-01 - geodesic : 0.206894E+01 0.261891E-01 - ffm_dgemm : 0.412529E+00 0.522189E-02 - fmf_dgemm : 0.165250E+01 0.209177E-01 - m_diagonalize : 0.403783E-01 0.511118E-03 + FFTs : 0.125622E+00 0.124378E-02 + dot products : 0.334887E+01 0.331571E-01 + geodesic : 0.292763E+01 0.289865E-01 + ffm_dgemm : 0.527737E+00 0.522512E-02 + fmf_dgemm : 0.224279E+01 0.222058E-01 + m_diagonalize : 0.518811E-01 0.513674E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279434E+00 0.353714E-02 - local pseudopotentials : 0.626087E-03 0.792515E-05 - non-local pseudopotentials : 0.275231E+01 0.348393E-01 - hartree potentials : 0.108824E-01 0.137752E-03 - ion-ion interaction : 0.118210E+01 0.149633E-01 - structure factors : 0.903172E-01 0.114326E-02 - phase factors : 0.576973E-04 0.730346E-06 - masking and packing : 0.396484E+00 0.501878E-02 - queue fft : 0.370049E+01 0.468417E-01 - queue fft (serial) : 0.201036E+01 0.254476E-01 - queue fft (message passing): 0.140669E+01 0.178062E-01 + exchange correlation : 0.356229E+00 0.352702E-02 + local pseudopotentials : 0.570059E-03 0.564415E-05 + non-local pseudopotentials : 0.430317E+01 0.426057E-01 + hartree potentials : 0.157337E-01 0.155779E-03 + ion-ion interaction : 0.147947E+01 0.146482E-01 + structure factors : 0.122899E+00 0.121682E-02 + phase factors : 0.760555E-04 0.753025E-06 + masking and packing : 0.461593E+00 0.457023E-02 + queue fft : 0.476268E+01 0.471552E-01 + queue fft (serial) : 0.255709E+01 0.253177E-01 + queue fft (message passing): 0.180435E+01 0.178648E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:44:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:22:40 2011 <<< Line search: - step= 0.90 grad=-1.9D-03 hess= 3.0D-02 energy= -208.504497 mode=bracket - new step= 0.03 predicted energy= -208.526839 + step= 0.90 grad=-5.0D-03 hess= 3.3D-02 energy= -208.504392 mode=bracket + new step= 0.08 predicted energy= -208.527144 **************************************************** * * * NWPW PSPW Calculation * @@ -69571,7 +89032,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:22:40 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -69601,7 +89062,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995909497899 48.00000000000001 4.0905021009507436E-005 + 47.99995908526612 47.99999999999999 4.0914733880015319E-005 number of processors used: 1 processor grid : 1 x 1 @@ -69658,20 +89119,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > + lattice: a1=< 6.718 0.107 0.000 > a2=< 0.000 10.968 0.000 > - a3=< -1.330 0.697 9.628 > + a3=< -1.333 0.691 9.628 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.896 beta= 97.780 gamma= 89.104 - omega= 709.9 + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.935 beta= 97.796 gamma= 89.088 + omega= 709.5 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64171659 + madelung= 1.64138081 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -69686,85 +89147,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:22:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085268523E+03 -0.91163E-05 0.85253E-03 - 20 -0.2085268680E+03 -0.11560E-06 0.48236E-06 - 30 -0.2085268682E+03 -0.35035E-08 0.12093E-07 - 40 -0.2085268682E+03 -0.88313E-09 0.19233E-09 + 10 -0.2085236299E+03 -0.71841E-04 0.10994E-01 + 20 -0.2085237501E+03 -0.76723E-06 0.27355E-05 + 30 -0.2085237518E+03 -0.34958E-07 0.49543E-07 + 40 -0.2085237519E+03 -0.25163E-08 0.20005E-08 + 50 -0.2085237519E+03 -0.86955E-09 0.56298E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:06 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:22:59 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085268682E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409806175E+02 ( 0.50204E+00/electron) - hartree energy : 0.4599087720E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249189743E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020122233E+03 ( -0.96196E+01/ion) + total energy : -0.2085237519E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409755563E+02 ( 0.50203E+00/electron) + hartree energy : 0.4609815429E+02 ( 0.96038E+00/electron) + exc-corr energy : -0.5250324431E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019050155E+03 ( -0.96145E+01/ion) - kinetic (planewave) : 0.1474066085E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441580502E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262183061E+01 ( -0.67962E-01/electron) - V_Coul (planewave) : 0.9198175441E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787006795E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365198006E+00 + kinetic (planewave) : 0.1474689232E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444018030E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3280766595E+01 ( -0.68349E-01/electron) + V_Coul (planewave) : 0.9219630858E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788510652E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365923131E+00 orbital energies: - 0.7045918E+00 ( 19.173eV) - 0.6092415E+00 ( 16.578eV) - 0.5774998E+00 ( 15.715eV) - 0.5605926E+00 ( 15.255eV) - 0.5546297E+00 ( 15.092eV) - 0.5457494E+00 ( 14.851eV) - 0.5416881E+00 ( 14.740eV) - 0.5412799E+00 ( 14.729eV) - 0.5275513E+00 ( 14.356eV) - 0.5140927E+00 ( 13.989eV) - 0.5044076E+00 ( 13.726eV) - 0.4940536E+00 ( 13.444eV) - 0.4723578E+00 ( 12.854eV) - 0.4641240E+00 ( 12.630eV) - 0.4634020E+00 ( 12.610eV) - 0.4314946E+00 ( 11.742eV) - 0.4241618E+00 ( 11.542eV) - 0.4177965E+00 ( 11.369eV) - 0.4009378E+00 ( 10.910eV) - 0.3901009E+00 ( 10.615eV) - 0.3604447E+00 ( 9.808eV) - 0.3534770E+00 ( 9.619eV) - 0.3401859E+00 ( 9.257eV) - 0.3257740E+00 ( 8.865eV) - 0.3209839E+00 ( 8.734eV) - 0.3185855E+00 ( 8.669eV) - 0.3147612E+00 ( 8.565eV) - 0.2973114E+00 ( 8.090eV) - 0.2717829E+00 ( 7.396eV) - 0.2333841E+00 ( 6.351eV) - 0.2113909E+00 ( 5.752eV) - 0.2030103E+00 ( 5.524eV) - 0.1824811E+00 ( 4.966eV) - 0.1819470E+00 ( 4.951eV) - 0.1676400E+00 ( 4.562eV) - 0.1547244E+00 ( 4.210eV) - -0.5808866E-01 ( -1.581eV) - -0.9417278E-01 ( -2.563eV) - -0.1154067E+00 ( -3.140eV) - -0.1300996E+00 ( -3.540eV) - -0.1375922E+00 ( -3.744eV) - -0.1425247E+00 ( -3.878eV) - -0.1748334E+00 ( -4.757eV) - -0.2279078E+00 ( -6.202eV) - -0.2528725E+00 ( -6.881eV) - -0.2837085E+00 ( -7.720eV) - -0.3127305E+00 ( -8.510eV) - -0.3986690E+00 ( -10.848eV) + 0.7046593E+00 ( 19.175eV) + 0.6120517E+00 ( 16.655eV) + 0.5773633E+00 ( 15.711eV) + 0.5620530E+00 ( 15.294eV) + 0.5561911E+00 ( 15.135eV) + 0.5467267E+00 ( 14.877eV) + 0.5414451E+00 ( 14.734eV) + 0.5412945E+00 ( 14.729eV) + 0.5273749E+00 ( 14.351eV) + 0.5133473E+00 ( 13.969eV) + 0.5049964E+00 ( 13.742eV) + 0.4960976E+00 ( 13.500eV) + 0.4712479E+00 ( 12.823eV) + 0.4640923E+00 ( 12.629eV) + 0.4626162E+00 ( 12.589eV) + 0.4294323E+00 ( 11.686eV) + 0.4253428E+00 ( 11.574eV) + 0.4178550E+00 ( 11.371eV) + 0.4014901E+00 ( 10.925eV) + 0.3875216E+00 ( 10.545eV) + 0.3599159E+00 ( 9.794eV) + 0.3532488E+00 ( 9.612eV) + 0.3403321E+00 ( 9.261eV) + 0.3262102E+00 ( 8.877eV) + 0.3205477E+00 ( 8.723eV) + 0.3195185E+00 ( 8.695eV) + 0.3149714E+00 ( 8.571eV) + 0.2980564E+00 ( 8.111eV) + 0.2723428E+00 ( 7.411eV) + 0.2338272E+00 ( 6.363eV) + 0.2117370E+00 ( 5.762eV) + 0.2024165E+00 ( 5.508eV) + 0.1847726E+00 ( 5.028eV) + 0.1813092E+00 ( 4.934eV) + 0.1655915E+00 ( 4.506eV) + 0.1517209E+00 ( 4.129eV) + -0.5956599E-01 ( -1.621eV) + -0.9386793E-01 ( -2.554eV) + -0.1140223E+00 ( -3.103eV) + -0.1280633E+00 ( -3.485eV) + -0.1375638E+00 ( -3.743eV) + -0.1424320E+00 ( -3.876eV) + -0.1754309E+00 ( -4.774eV) + -0.2285421E+00 ( -6.219eV) + -0.2530236E+00 ( -6.885eV) + -0.2840451E+00 ( -7.729eV) + -0.3147844E+00 ( -8.566eV) + -0.3995986E+00 ( -10.874eV) - Total PSPW energy : -0.2085268682E+03 + Total PSPW energy : -0.2085237519E+03 === Spin Contamination === @@ -69800,43 +89262,319 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308498E+01 - main loop : 0.114734E+02 - epilogue : 0.360200E-01 - total : 0.145944E+02 - cputime/step: 0.147095E+00 ( 78 evalulations, 34 linesearches) + prologue : 0.305882E+01 + main loop : 0.155033E+02 + epilogue : 0.383079E-01 + total : 0.186005E+02 + cputime/step: 0.156599E+00 ( 99 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.952744E-01 0.122147E-02 - dot products : 0.208903E+01 0.267824E-01 - geodesic : 0.202047E+01 0.259035E-01 - ffm_dgemm : 0.414081E+00 0.530873E-02 - fmf_dgemm : 0.162241E+01 0.208001E-01 - m_diagonalize : 0.401661E-01 0.514951E-03 + FFTs : 0.122471E+00 0.123708E-02 + dot products : 0.302356E+01 0.305410E-01 + geodesic : 0.288188E+01 0.291099E-01 + ffm_dgemm : 0.523157E+00 0.528442E-02 + fmf_dgemm : 0.221566E+01 0.223804E-01 + m_diagonalize : 0.512655E-01 0.517833E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275861E+00 0.353668E-02 - local pseudopotentials : 0.741005E-03 0.950006E-05 - non-local pseudopotentials : 0.266014E+01 0.341044E-01 - hartree potentials : 0.104735E-01 0.134276E-03 - ion-ion interaction : 0.118178E+01 0.151511E-01 - structure factors : 0.886788E-01 0.113691E-02 - phase factors : 0.607967E-04 0.779445E-06 - masking and packing : 0.398934E+00 0.511454E-02 - queue fft : 0.365159E+01 0.468152E-01 - queue fft (serial) : 0.199020E+01 0.255153E-01 - queue fft (message passing): 0.137582E+01 0.176388E-01 + exchange correlation : 0.349115E+00 0.352641E-02 + local pseudopotentials : 0.564098E-03 0.569796E-05 + non-local pseudopotentials : 0.391909E+01 0.395868E-01 + hartree potentials : 0.150924E-01 0.152448E-03 + ion-ion interaction : 0.147918E+01 0.149412E-01 + structure factors : 0.117328E+00 0.118513E-02 + phase factors : 0.648499E-04 0.655049E-06 + masking and packing : 0.433206E+00 0.437581E-02 + queue fft : 0.454597E+01 0.459189E-01 + queue fft (serial) : 0.248003E+01 0.250508E-01 + queue fft (message passing): 0.168471E+01 0.170172E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:45:06 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:22:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.956 beta= 97.786 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131767 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270478E+03 -0.46940E-06 0.54806E-04 + 20 -0.2085270486E+03 -0.53574E-08 0.14849E-07 + 30 -0.2085270486E+03 -0.64961E-09 0.25615E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270486E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409382327E+02 ( 0.50195E+00/electron) + hartree energy : 0.4610890105E+02 ( 0.96060E+00/electron) + exc-corr energy : -0.5250444532E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018942456E+03 ( -0.96140E+01/ion) + + kinetic (planewave) : 0.1474828406E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444307310E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289368343E+01 ( -0.68529E-01/electron) + V_Coul (planewave) : 0.9221780210E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788672010E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366330404E+00 + + orbital energies: + 0.7047281E+00 ( 19.177eV) + 0.6120689E+00 ( 16.655eV) + 0.5773620E+00 ( 15.711eV) + 0.5621166E+00 ( 15.296eV) + 0.5562820E+00 ( 15.137eV) + 0.5467813E+00 ( 14.879eV) + 0.5412635E+00 ( 14.729eV) + 0.5412553E+00 ( 14.728eV) + 0.5272638E+00 ( 14.348eV) + 0.5132419E+00 ( 13.966eV) + 0.5050688E+00 ( 13.744eV) + 0.4961347E+00 ( 13.501eV) + 0.4713071E+00 ( 12.825eV) + 0.4640489E+00 ( 12.628eV) + 0.4624743E+00 ( 12.585eV) + 0.4293159E+00 ( 11.682eV) + 0.4253404E+00 ( 11.574eV) + 0.4176999E+00 ( 11.366eV) + 0.4015766E+00 ( 10.928eV) + 0.3873136E+00 ( 10.539eV) + 0.3595924E+00 ( 9.785eV) + 0.3532583E+00 ( 9.613eV) + 0.3402877E+00 ( 9.260eV) + 0.3262761E+00 ( 8.878eV) + 0.3205292E+00 ( 8.722eV) + 0.3195340E+00 ( 8.695eV) + 0.3149232E+00 ( 8.570eV) + 0.2980774E+00 ( 8.111eV) + 0.2723375E+00 ( 7.411eV) + 0.2338058E+00 ( 6.362eV) + 0.2117086E+00 ( 5.761eV) + 0.2022790E+00 ( 5.504eV) + 0.1848234E+00 ( 5.029eV) + 0.1811848E+00 ( 4.930eV) + 0.1653579E+00 ( 4.500eV) + 0.1515403E+00 ( 4.124eV) + -0.5970306E-01 ( -1.625eV) + -0.9379456E-01 ( -2.552eV) + -0.1139582E+00 ( -3.101eV) + -0.1278957E+00 ( -3.480eV) + -0.1375754E+00 ( -3.744eV) + -0.1424182E+00 ( -3.875eV) + -0.1754795E+00 ( -4.775eV) + -0.2286396E+00 ( -6.222eV) + -0.2529986E+00 ( -6.884eV) + -0.2841616E+00 ( -7.732eV) + -0.3149353E+00 ( -8.570eV) + -0.3996879E+00 ( -10.876eV) + + Total PSPW energy : -0.2085270486E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304519E+01 + main loop : 0.962758E+01 + epilogue : 0.359519E-01 + total : 0.127087E+02 + cputime/step: 0.163179E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.738928E-01 0.125242E-02 + dot products : 0.190664E+01 0.323160E-01 + geodesic : 0.178085E+01 0.301839E-01 + ffm_dgemm : 0.310611E+00 0.526459E-02 + fmf_dgemm : 0.134394E+01 0.227787E-01 + m_diagonalize : 0.317578E-01 0.538268E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207740E+00 0.352101E-02 + local pseudopotentials : 0.566959E-03 0.960948E-05 + non-local pseudopotentials : 0.248580E+01 0.421321E-01 + hartree potentials : 0.961494E-02 0.162965E-03 + ion-ion interaction : 0.887848E+00 0.150483E-01 + structure factors : 0.718296E-01 0.121745E-02 + phase factors : 0.600815E-04 0.101833E-05 + masking and packing : 0.267317E+00 0.453080E-02 + queue fft : 0.278250E+01 0.471611E-01 + queue fft (serial) : 0.147752E+01 0.250426E-01 + queue fft (message passing): 0.106401E+01 0.180341E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:12 2011 <<< +warning: line search wanted E= -208.527144 found E= -208.523752 Backtracked to alpha= 0.02 -------- - Step 60 + Step 69 -------- @@ -69847,44 +89585,44 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00600251 5.48593615 3.04636216 - 2 Si 14.0000 4.38565441 6.28480738 6.58189181 - 3 Si 14.0000 1.98624403 9.99959854 3.33685259 - 4 Si 14.0000 3.40541289 1.77114499 6.29140138 + 1 Si 14.0000 0.99402107 5.47709719 3.02637342 + 2 Si 14.0000 4.39238244 6.28524897 6.60248981 + 3 Si 14.0000 1.98078116 10.00093335 3.34695761 + 4 Si 14.0000 3.40562235 1.76141280 6.28190562 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28544160 9.13167981 8.75695256 - 7 Mg 12.0000 4.10621531 2.63906372 0.87130141 - 8 O 8.0000 0.11647754 8.30319283 1.66265337 - 9 O 8.0000 5.27517938 3.46755070 7.96560060 - 10 O 8.0000 3.49641373 7.25398762 3.48202653 - 11 O 8.0000 1.89524319 4.51675591 6.14622744 - 12 O 8.0000 0.63660217 5.80103351 9.56529016 - 13 O 8.0000 4.75505475 5.96971002 0.06296381 - 14 O 8.0000 1.27908849 2.09041704 2.33142805 - 15 O 8.0000 4.11256843 9.68032649 7.29682592 - 16 O 8.0000 4.62615798 11.28937687 3.59613909 - 17 O 8.0000 0.76549894 0.48136666 6.03211488 - 18 O 8.0000 0.14169541 7.70411276 5.64997344 - 19 O 8.0000 5.24996151 4.06663077 3.97828053 - 20 H 1.0000 5.60302732 9.23069206 4.86826464 - 21 H 1.0000 -0.21137040 2.54005147 4.75998933 + 6 Mg 12.0000 1.29339813 9.12847518 8.76244565 + 7 Mg 12.0000 4.09300538 2.63387097 0.86641758 + 8 O 8.0000 0.10883309 8.30337735 1.66717626 + 9 O 8.0000 5.27757042 3.45896880 7.96168696 + 10 O 8.0000 3.45950597 7.24693208 3.50126432 + 11 O 8.0000 1.92689754 4.51541407 6.12759891 + 12 O 8.0000 0.63471105 5.80483839 9.55658272 + 13 O 8.0000 4.75169246 5.95750776 0.07228050 + 14 O 8.0000 1.28077579 2.09483363 2.34457801 + 15 O 8.0000 4.10562772 9.66751253 7.28428521 + 16 O 8.0000 4.61452346 11.30415354 3.59008765 + 17 O 8.0000 0.77188005 0.45819261 6.03877557 + 18 O 8.0000 0.16281122 7.68476647 5.66443155 + 19 O 8.0000 5.22359229 4.07757969 3.96443167 + 20 H 1.0000 5.63308430 9.18024653 4.87543212 + 21 H 1.0000 -0.24668079 2.58209962 4.75343110 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.330 0.697 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.896 beta= 97.780 gamma= 89.104 - omega= 709.9 + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.956 beta= 97.786 gamma= 89.092 + omega= 709.5 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -69924,7 +89662,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:06 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:23:12 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -69984,20 +89722,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.330 0.697 9.628 > + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.896 beta= 97.780 gamma= 89.104 - omega= 709.9 + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.956 beta= 97.786 gamma= 89.092 + omega= 709.5 - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64171659 + madelung= 1.64131767 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -70012,82 +89750,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:23:12 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085268682E+03 -0.35298E-09 0.43704E-12 + 10 -0.2085270486E+03 -0.31596E-09 0.31259E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:23:13 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085268682E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409806234E+02 ( 0.50204E+00/electron) - hartree energy : 0.4599087784E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249189756E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020122233E+03 ( -0.96196E+01/ion) + total energy : -0.2085270486E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409382282E+02 ( 0.50195E+00/electron) + hartree energy : 0.4610890058E+02 ( 0.96060E+00/electron) + exc-corr energy : -0.5250444526E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018942456E+03 ( -0.96140E+01/ion) - kinetic (planewave) : 0.1474066094E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441580510E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262183584E+01 ( -0.67962E-01/electron) - V_Coul (planewave) : 0.9198175568E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787006813E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365197976E+00 + kinetic (planewave) : 0.1474828397E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444307296E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289368394E+01 ( -0.68529E-01/electron) + V_Coul (planewave) : 0.9221780116E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788672002E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366330424E+00 orbital energies: - 0.7045918E+00 ( 19.173eV) - 0.6092415E+00 ( 16.578eV) - 0.5774998E+00 ( 15.715eV) - 0.5605926E+00 ( 15.255eV) - 0.5546298E+00 ( 15.092eV) - 0.5457494E+00 ( 14.851eV) - 0.5416881E+00 ( 14.740eV) - 0.5412799E+00 ( 14.729eV) - 0.5275513E+00 ( 14.356eV) - 0.5140927E+00 ( 13.989eV) - 0.5044076E+00 ( 13.726eV) - 0.4940536E+00 ( 13.444eV) - 0.4723578E+00 ( 12.854eV) - 0.4641240E+00 ( 12.630eV) - 0.4634020E+00 ( 12.610eV) - 0.4314946E+00 ( 11.742eV) - 0.4241618E+00 ( 11.542eV) - 0.4177965E+00 ( 11.369eV) - 0.4009378E+00 ( 10.910eV) - 0.3901009E+00 ( 10.615eV) - 0.3604447E+00 ( 9.808eV) - 0.3534770E+00 ( 9.619eV) - 0.3401859E+00 ( 9.257eV) - 0.3257740E+00 ( 8.865eV) - 0.3209839E+00 ( 8.734eV) - 0.3185855E+00 ( 8.669eV) - 0.3147612E+00 ( 8.565eV) - 0.2973114E+00 ( 8.090eV) - 0.2717829E+00 ( 7.396eV) - 0.2333841E+00 ( 6.351eV) - 0.2113909E+00 ( 5.752eV) - 0.2030103E+00 ( 5.524eV) - 0.1824811E+00 ( 4.966eV) - 0.1819470E+00 ( 4.951eV) - 0.1676400E+00 ( 4.562eV) - 0.1547244E+00 ( 4.210eV) - -0.5808866E-01 ( -1.581eV) - -0.9417275E-01 ( -2.563eV) - -0.1154067E+00 ( -3.140eV) - -0.1300996E+00 ( -3.540eV) - -0.1375922E+00 ( -3.744eV) - -0.1425247E+00 ( -3.878eV) - -0.1748334E+00 ( -4.757eV) - -0.2279078E+00 ( -6.202eV) - -0.2528725E+00 ( -6.881eV) - -0.2837085E+00 ( -7.720eV) - -0.3127305E+00 ( -8.510eV) - -0.3986690E+00 ( -10.848eV) + 0.7047281E+00 ( 19.177eV) + 0.6120689E+00 ( 16.655eV) + 0.5773620E+00 ( 15.711eV) + 0.5621166E+00 ( 15.296eV) + 0.5562820E+00 ( 15.137eV) + 0.5467813E+00 ( 14.879eV) + 0.5412635E+00 ( 14.729eV) + 0.5412553E+00 ( 14.728eV) + 0.5272638E+00 ( 14.348eV) + 0.5132419E+00 ( 13.966eV) + 0.5050688E+00 ( 13.744eV) + 0.4961347E+00 ( 13.501eV) + 0.4713071E+00 ( 12.825eV) + 0.4640489E+00 ( 12.628eV) + 0.4624743E+00 ( 12.585eV) + 0.4293159E+00 ( 11.682eV) + 0.4253404E+00 ( 11.574eV) + 0.4176999E+00 ( 11.366eV) + 0.4015766E+00 ( 10.928eV) + 0.3873136E+00 ( 10.539eV) + 0.3595924E+00 ( 9.785eV) + 0.3532583E+00 ( 9.613eV) + 0.3402877E+00 ( 9.260eV) + 0.3262761E+00 ( 8.878eV) + 0.3205292E+00 ( 8.722eV) + 0.3195340E+00 ( 8.695eV) + 0.3149231E+00 ( 8.570eV) + 0.2980774E+00 ( 8.111eV) + 0.2723375E+00 ( 7.411eV) + 0.2338058E+00 ( 6.362eV) + 0.2117085E+00 ( 5.761eV) + 0.2022790E+00 ( 5.504eV) + 0.1848234E+00 ( 5.029eV) + 0.1811848E+00 ( 4.930eV) + 0.1653578E+00 ( 4.500eV) + 0.1515403E+00 ( 4.124eV) + -0.5970307E-01 ( -1.625eV) + -0.9379457E-01 ( -2.552eV) + -0.1139582E+00 ( -3.101eV) + -0.1278957E+00 ( -3.480eV) + -0.1375754E+00 ( -3.744eV) + -0.1424182E+00 ( -3.875eV) + -0.1754795E+00 ( -4.775eV) + -0.2286397E+00 ( -6.222eV) + -0.2529986E+00 ( -6.884eV) + -0.2841616E+00 ( -7.732eV) + -0.3149353E+00 ( -8.570eV) + -0.3996879E+00 ( -10.876eV) - Total PSPW energy : -0.2085268682E+03 + Total PSPW energy : -0.2085270486E+03 === Spin Contamination === @@ -70123,32 +89861,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00136 0.00387 0.00264 ) - 2 Si ( 0.00136 -0.00387 -0.00264 ) - 3 Si ( 0.00292 -0.00549 -0.00062 ) - 4 Si ( -0.00292 0.00549 0.00062 ) + 1 Si ( -0.00194 0.00230 0.00586 ) + 2 Si ( 0.00194 -0.00230 -0.00586 ) + 3 Si ( 0.00263 -0.00615 -0.00291 ) + 4 Si ( -0.00263 0.00615 0.00291 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00433 -0.00368 -0.00449 ) - 7 Mg ( 0.00433 0.00368 0.00449 ) - 8 O ( -0.00004 0.00818 -0.00462 ) - 9 O ( 0.00004 -0.00818 0.00462 ) - 10 O ( -0.00204 -0.00325 -0.00151 ) - 11 O ( 0.00204 0.00325 0.00151 ) - 12 O ( -0.00277 0.00449 -0.00842 ) - 13 O ( 0.00277 -0.00449 0.00842 ) - 14 O ( -0.00084 0.00304 0.00317 ) - 15 O ( 0.00084 -0.00304 -0.00317 ) - 16 O ( -0.00051 -0.00203 0.00386 ) - 17 O ( 0.00051 0.00203 -0.00386 ) - 18 O ( 0.00414 -0.00629 0.00047 ) - 19 O ( -0.00414 0.00629 -0.00047 ) - 20 H ( -0.00013 0.00146 0.00133 ) - 21 H ( 0.00013 -0.00146 -0.00133 ) + 6 Mg ( -0.00481 -0.00261 -0.00072 ) + 7 Mg ( 0.00481 0.00261 0.00072 ) + 8 O ( 0.00033 0.00807 -0.00508 ) + 9 O ( -0.00033 -0.00807 0.00508 ) + 10 O ( 0.00478 0.00753 -0.00426 ) + 11 O ( -0.00478 -0.00753 0.00426 ) + 12 O ( -0.00197 -0.00621 -0.00529 ) + 13 O ( 0.00197 0.00621 0.00529 ) + 14 O ( -0.00269 0.00021 -0.00273 ) + 15 O ( 0.00269 -0.00021 0.00273 ) + 16 O ( 0.00166 -0.01458 0.00458 ) + 17 O ( -0.00166 0.01458 -0.00458 ) + 18 O ( -0.00582 0.00048 -0.00936 ) + 19 O ( 0.00582 -0.00048 0.00936 ) + 20 H ( -0.00193 0.00196 0.00283 ) + 21 H ( 0.00193 -0.00196 -0.00283 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.289671E-01 - |F|/nion = 0.137938E-02 - max|Fatom|= 0.993659E-02 ( 0.511eV/Angstrom) + |F| = 0.393672E-01 + |F|/nion = 0.187463E-02 + max|Fatom|= 0.153759E-01 ( 0.791eV/Angstrom) pseudopotential is not correctly formatted: @@ -70175,23 +89913,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.00141 -0.00996 0.01098 ) - ( -0.01892 0.00937 -0.01914 ) - ( 0.01617 -0.01709 0.00223 ) + S = ( -0.00696 -0.00934 0.01398 ) + ( -0.01748 0.00613 -0.01792 ) + ( 0.02038 -0.01604 0.00177 ) =================================================== - |S| = 0.39902E-01 - pressure = 0.340E-02 au - = 0.999E+00 Mbar - = 0.999E+02 GPa - = 0.986E+06 atm + |S| = 0.40881E-01 + pressure = 0.312E-03 au + = 0.918E-01 Mbar + = 0.918E+01 GPa + = 0.906E+05 atm - dE/da = -0.00171 - dE/db = 0.00937 - dE/dc = -0.00066 - dE/dalpha = 0.18928 - dE/dbeta = -0.10898 - dE/dgamma = 0.13514 + dE/da = -0.00724 + dE/db = 0.00613 + dE/dc = -0.00143 + dE/dalpha = 0.17761 + dE/dbeta = -0.13731 + dE/dgamma = 0.12678 output psi filename:/scratch/talc2/talc2.movecs @@ -70200,46 +89938,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221874E+00 - main loop : 0.555089E+01 - epilogue : 0.359640E-01 - total : 0.580872E+01 - cputime/step: 0.138772E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223322E+00 + main loop : 0.556232E+01 + epilogue : 0.362420E-01 + total : 0.582188E+01 + cputime/step: 0.139058E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.324156E-01 0.810391E-02 - dot products : 0.329607E+00 0.824018E-01 - geodesic : 0.417895E-01 0.104474E-01 - ffm_dgemm : 0.134439E-01 0.336099E-02 - fmf_dgemm : 0.385671E-01 0.964177E-02 - m_diagonalize : 0.239801E-02 0.599504E-03 + FFTs : 0.338500E-01 0.846249E-02 + dot products : 0.346794E+00 0.866984E-01 + geodesic : 0.441341E-01 0.110335E-01 + ffm_dgemm : 0.133748E-01 0.334370E-02 + fmf_dgemm : 0.406373E-01 0.101593E-01 + m_diagonalize : 0.241804E-02 0.604510E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141554E-01 0.353885E-02 - local pseudopotentials : 0.457501E-02 0.114375E-02 - non-local pseudopotentials : 0.533001E+00 0.133250E+00 - hartree potentials : 0.599861E-03 0.149965E-03 - ion-ion interaction : 0.124034E+01 0.310086E+00 - structure factors : 0.315933E-01 0.789833E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.445879E-01 0.111470E-01 - queue fft : 0.181083E+00 0.452707E-01 - queue fft (serial) : 0.100035E+00 0.250089E-01 - queue fft (message passing): 0.667818E-01 0.166954E-01 + exchange correlation : 0.141537E-01 0.353843E-02 + local pseudopotentials : 0.440788E-02 0.110197E-02 + non-local pseudopotentials : 0.560720E+00 0.140180E+00 + hartree potentials : 0.622034E-03 0.155509E-03 + ion-ion interaction : 0.124895E+01 0.312237E+00 + structure factors : 0.311143E-01 0.777858E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.438678E-01 0.109670E-01 + queue fft : 0.180054E+00 0.450134E-01 + queue fft (serial) : 0.100737E+00 0.251843E-01 + queue fft (message passing): 0.642042E-01 0.160511E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:45:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:23:17 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 60 -208.52686823 -5.9D-05 0.18928 0.04621 0.00003 0.00014 3264.8 +@ 69 -208.52704862 -9.4D-05 0.17761 0.05653 0.00005 0.00014 4502.0 ok ok + Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * * NWPW PSPW Calculation * @@ -70255,7 +89994,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:23:17 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -70285,7 +90024,15050 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970030626690 48.00000000000000 2.9969373310478886E-004 + 47.99966097703835 48.00000000000001 3.3902296164711743E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.115 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.361 0.754 9.620 > + reciprocal: b1=< 0.934 0.000 0.132 > + b2=< -0.010 0.573 -0.046 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.965 c= 9.745 + alpha= 85.564 beta= 97.949 gamma= 89.020 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64235881 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085009944E+03 -0.82850E-04 0.12647E-01 + 20 -0.2085011331E+03 -0.86669E-06 0.30168E-05 + 30 -0.2085011350E+03 -0.33126E-07 0.49994E-07 + 40 -0.2085011351E+03 -0.23260E-08 0.18563E-08 + 50 -0.2085011351E+03 -0.80091E-09 0.43463E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085011351E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2415991852E+02 ( 0.50333E+00/electron) + hartree energy : 0.4598063404E+02 ( 0.95793E+00/electron) + exc-corr energy : -0.5249439909E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2020589925E+03 ( -0.96219E+01/ion) + + kinetic (planewave) : 0.1473865643E+03 ( 0.30706E+01/electron) + V_local (planewave) : -0.1440755683E+03 ( -0.30016E+01/electron) + V_nl (planewave) : -0.3239373503E+01 ( -0.67487E-01/electron) + V_Coul (planewave) : 0.9196126808E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6787297200E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8360778770E+00 + + orbital energies: + 0.7035720E+00 ( 19.145eV) + 0.6104084E+00 ( 16.610eV) + 0.5771609E+00 ( 15.705eV) + 0.5619517E+00 ( 15.292eV) + 0.5575609E+00 ( 15.172eV) + 0.5451299E+00 ( 14.834eV) + 0.5434968E+00 ( 14.789eV) + 0.5429944E+00 ( 14.776eV) + 0.5294802E+00 ( 14.408eV) + 0.5139288E+00 ( 13.985eV) + 0.5044856E+00 ( 13.728eV) + 0.4949909E+00 ( 13.469eV) + 0.4716164E+00 ( 12.833eV) + 0.4658731E+00 ( 12.677eV) + 0.4636807E+00 ( 12.617eV) + 0.4321314E+00 ( 11.759eV) + 0.4261826E+00 ( 11.597eV) + 0.4198442E+00 ( 11.425eV) + 0.4004399E+00 ( 10.897eV) + 0.3904151E+00 ( 10.624eV) + 0.3620273E+00 ( 9.851eV) + 0.3536468E+00 ( 9.623eV) + 0.3408548E+00 ( 9.275eV) + 0.3258696E+00 ( 8.867eV) + 0.3213865E+00 ( 8.745eV) + 0.3190761E+00 ( 8.683eV) + 0.3156697E+00 ( 8.590eV) + 0.2982114E+00 ( 8.115eV) + 0.2729452E+00 ( 7.427eV) + 0.2333823E+00 ( 6.351eV) + 0.2120280E+00 ( 5.770eV) + 0.2040327E+00 ( 5.552eV) + 0.1830215E+00 ( 4.980eV) + 0.1822728E+00 ( 4.960eV) + 0.1678033E+00 ( 4.566eV) + 0.1546255E+00 ( 4.208eV) + -0.5689738E-01 ( -1.548eV) + -0.9415783E-01 ( -2.562eV) + -0.1145926E+00 ( -3.118eV) + -0.1302822E+00 ( -3.545eV) + -0.1368857E+00 ( -3.725eV) + -0.1428533E+00 ( -3.887eV) + -0.1741427E+00 ( -4.739eV) + -0.2264895E+00 ( -6.163eV) + -0.2533299E+00 ( -6.894eV) + -0.2820993E+00 ( -7.676eV) + -0.3124066E+00 ( -8.501eV) + -0.3981012E+00 ( -10.833eV) + + Total PSPW energy : -0.2085011351E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307977E+01 + main loop : 0.166861E+02 + epilogue : 0.374291E-01 + total : 0.198033E+02 + cputime/step: 0.166861E+00 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.126075E+00 0.126075E-02 + dot products : 0.353456E+01 0.353456E-01 + geodesic : 0.299612E+01 0.299612E-01 + ffm_dgemm : 0.535146E+00 0.535146E-02 + fmf_dgemm : 0.229305E+01 0.229305E-01 + m_diagonalize : 0.526938E-01 0.526938E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.354591E+00 0.354591E-02 + local pseudopotentials : 0.588894E-03 0.588894E-05 + non-local pseudopotentials : 0.454812E+01 0.454812E-01 + hartree potentials : 0.163999E-01 0.163999E-03 + ion-ion interaction : 0.148565E+01 0.148565E-01 + structure factors : 0.126189E+00 0.126189E-02 + phase factors : 0.691414E-04 0.691414E-06 + masking and packing : 0.454715E+00 0.454715E-02 + queue fft : 0.478484E+01 0.478484E-01 + queue fft (serial) : 0.253008E+01 0.253008E-01 + queue fft (message passing): 0.184121E+01 0.184121E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:37 2011 <<< + Line search: + step= 0.90 grad=-5.1D-03 hess= 3.8D-02 energy= -208.501135 mode=bracket + new step= 0.07 predicted energy= -208.527224 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:23:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991418741327 48.00000000000001 8.5812586725353412E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.333 0.692 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.926 beta= 97.798 gamma= 89.087 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64139573 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236961E+03 -0.73621E-04 0.10834E-01 + 20 -0.2085238199E+03 -0.79892E-06 0.27403E-05 + 30 -0.2085238217E+03 -0.34606E-07 0.47827E-07 + 40 -0.2085238218E+03 -0.25553E-08 0.19164E-08 + 50 -0.2085238218E+03 -0.87979E-09 0.53257E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085238218E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409868640E+02 ( 0.50206E+00/electron) + hartree energy : 0.4609672130E+02 ( 0.96035E+00/electron) + exc-corr energy : -0.5250325530E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019076439E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1474689969E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1443978530E+03 ( -0.30083E+01/electron) + V_nl (planewave) : -0.3280787737E+01 ( -0.68350E-01/electron) + V_Coul (planewave) : 0.9219344260E+02 ( 0.19207E+01/electron) + V_xc. (planewave) : -0.6788511231E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365847269E+00 + + orbital energies: + 0.7046476E+00 ( 19.175eV) + 0.6120439E+00 ( 16.655eV) + 0.5773637E+00 ( 15.711eV) + 0.5620443E+00 ( 15.294eV) + 0.5561907E+00 ( 15.135eV) + 0.5467150E+00 ( 14.877eV) + 0.5414798E+00 ( 14.735eV) + 0.5413160E+00 ( 14.730eV) + 0.5274109E+00 ( 14.352eV) + 0.5133608E+00 ( 13.969eV) + 0.5049957E+00 ( 13.742eV) + 0.4960907E+00 ( 13.499eV) + 0.4712412E+00 ( 12.823eV) + 0.4641061E+00 ( 12.629eV) + 0.4626552E+00 ( 12.590eV) + 0.4294700E+00 ( 11.687eV) + 0.4253498E+00 ( 11.574eV) + 0.4178824E+00 ( 11.371eV) + 0.4014766E+00 ( 10.925eV) + 0.3875599E+00 ( 10.546eV) + 0.3599450E+00 ( 9.795eV) + 0.3532438E+00 ( 9.612eV) + 0.3403433E+00 ( 9.261eV) + 0.3262079E+00 ( 8.877eV) + 0.3205518E+00 ( 8.723eV) + 0.3195220E+00 ( 8.695eV) + 0.3149867E+00 ( 8.571eV) + 0.2980598E+00 ( 8.111eV) + 0.2723467E+00 ( 7.411eV) + 0.2338248E+00 ( 6.363eV) + 0.2117416E+00 ( 5.762eV) + 0.2024363E+00 ( 5.509eV) + 0.1847569E+00 ( 5.028eV) + 0.1813262E+00 ( 4.934eV) + 0.1656214E+00 ( 4.507eV) + 0.1517667E+00 ( 4.130eV) + -0.5952456E-01 ( -1.620eV) + -0.9385550E-01 ( -2.554eV) + -0.1140219E+00 ( -3.103eV) + -0.1280842E+00 ( -3.485eV) + -0.1375489E+00 ( -3.743eV) + -0.1424310E+00 ( -3.876eV) + -0.1754084E+00 ( -4.773eV) + -0.2285123E+00 ( -6.218eV) + -0.2530267E+00 ( -6.885eV) + -0.2840109E+00 ( -7.728eV) + -0.3147389E+00 ( -8.565eV) + -0.3995748E+00 ( -10.873eV) + + Total PSPW energy : -0.2085238218E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308084E+01 + main loop : 0.165139E+02 + epilogue : 0.371139E-01 + total : 0.196319E+02 + cputime/step: 0.163504E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.126175E+00 0.124926E-02 + dot products : 0.337692E+01 0.334349E-01 + geodesic : 0.297886E+01 0.294936E-01 + ffm_dgemm : 0.532535E+00 0.527262E-02 + fmf_dgemm : 0.229115E+01 0.226847E-01 + m_diagonalize : 0.523989E-01 0.518801E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.357644E+00 0.354103E-02 + local pseudopotentials : 0.571012E-03 0.565359E-05 + non-local pseudopotentials : 0.440657E+01 0.436294E-01 + hartree potentials : 0.162103E-01 0.160498E-03 + ion-ion interaction : 0.148685E+01 0.147213E-01 + structure factors : 0.125174E+00 0.123934E-02 + phase factors : 0.660419E-04 0.653881E-06 + masking and packing : 0.453526E+00 0.449036E-02 + queue fft : 0.478524E+01 0.473786E-01 + queue fft (serial) : 0.253823E+01 0.251310E-01 + queue fft (message passing): 0.183398E+01 0.181583E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:23:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.949 beta= 97.789 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133717 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235569E+03 -0.24966E-06 0.41031E-04 + 20 -0.2085235573E+03 -0.26016E-08 0.81299E-08 + 30 -0.2085235573E+03 -0.84034E-09 0.54046E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235573E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409511414E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610303892E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250355801E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018976088E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474704828E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444147197E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3281192575E+01 ( -0.68358E-01/electron) + V_Coul (planewave) : 0.9220607784E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788553428E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366105971E+00 + + orbital energies: + 0.7047116E+00 ( 19.176eV) + 0.6121293E+00 ( 16.657eV) + 0.5773656E+00 ( 15.711eV) + 0.5620924E+00 ( 15.295eV) + 0.5562155E+00 ( 15.136eV) + 0.5467989E+00 ( 14.879eV) + 0.5413914E+00 ( 14.732eV) + 0.5412585E+00 ( 14.729eV) + 0.5272810E+00 ( 14.348eV) + 0.5133114E+00 ( 13.968eV) + 0.5050128E+00 ( 13.742eV) + 0.4961278E+00 ( 13.500eV) + 0.4712736E+00 ( 12.824eV) + 0.4640631E+00 ( 12.628eV) + 0.4624770E+00 ( 12.585eV) + 0.4293129E+00 ( 11.682eV) + 0.4253235E+00 ( 11.574eV) + 0.4178050E+00 ( 11.369eV) + 0.4015448E+00 ( 10.927eV) + 0.3874104E+00 ( 10.542eV) + 0.3598301E+00 ( 9.792eV) + 0.3532593E+00 ( 9.613eV) + 0.3402947E+00 ( 9.260eV) + 0.3262722E+00 ( 8.878eV) + 0.3205145E+00 ( 8.722eV) + 0.3195087E+00 ( 8.694eV) + 0.3149449E+00 ( 8.570eV) + 0.2980452E+00 ( 8.110eV) + 0.2723339E+00 ( 7.411eV) + 0.2338511E+00 ( 6.363eV) + 0.2117144E+00 ( 5.761eV) + 0.2023426E+00 ( 5.506eV) + 0.1848411E+00 ( 5.030eV) + 0.1812622E+00 ( 4.932eV) + 0.1655002E+00 ( 4.504eV) + 0.1515781E+00 ( 4.125eV) + -0.5969462E-01 ( -1.624eV) + -0.9384499E-01 ( -2.554eV) + -0.1140039E+00 ( -3.102eV) + -0.1279555E+00 ( -3.482eV) + -0.1376020E+00 ( -3.744eV) + -0.1424460E+00 ( -3.876eV) + -0.1755033E+00 ( -4.776eV) + -0.2286357E+00 ( -6.222eV) + -0.2530177E+00 ( -6.885eV) + -0.2841513E+00 ( -7.732eV) + -0.3149059E+00 ( -8.569eV) + -0.3996815E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235573E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306245E+01 + main loop : 0.839669E+01 + epilogue : 0.367701E-01 + total : 0.114959E+02 + cputime/step: 0.155494E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.697966E-01 0.129253E-02 + dot products : 0.152367E+01 0.282161E-01 + geodesic : 0.150869E+01 0.279387E-01 + ffm_dgemm : 0.276264E+00 0.511601E-02 + fmf_dgemm : 0.116427E+01 0.215605E-01 + m_diagonalize : 0.279410E-01 0.517426E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191903E+00 0.355376E-02 + local pseudopotentials : 0.566959E-03 0.104992E-04 + non-local pseudopotentials : 0.200602E+01 0.371484E-01 + hartree potentials : 0.802875E-02 0.148680E-03 + ion-ion interaction : 0.896148E+00 0.165953E-01 + structure factors : 0.663905E-01 0.122945E-02 + phase factors : 0.712872E-04 0.132013E-05 + masking and packing : 0.253640E+00 0.469704E-02 + queue fft : 0.252293E+01 0.467208E-01 + queue fft (serial) : 0.138932E+01 0.257281E-01 + queue fft (message passing): 0.927306E+00 0.171723E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.964 beta= 97.783 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129818 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269598E+03 -0.22078E-06 0.21312E-04 + 20 -0.2085269602E+03 -0.32291E-08 0.71135E-08 + 30 -0.2085269602E+03 -0.98714E-09 0.12470E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269602E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409261752E+02 ( 0.50193E+00/electron) + hartree energy : 0.4611101959E+02 ( 0.96065E+00/electron) + exc-corr energy : -0.5250454889E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018908734E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474833576E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444364011E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3289513940E+01 ( -0.68532E-01/electron) + V_Coul (planewave) : 0.9222203917E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788686413E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366417885E+00 + + orbital energies: + 0.7047497E+00 ( 19.177eV) + 0.6120981E+00 ( 16.656eV) + 0.5773629E+00 ( 15.711eV) + 0.5621329E+00 ( 15.297eV) + 0.5562909E+00 ( 15.138eV) + 0.5468087E+00 ( 14.880eV) + 0.5412443E+00 ( 14.728eV) + 0.5412254E+00 ( 14.728eV) + 0.5272208E+00 ( 14.347eV) + 0.5132252E+00 ( 13.966eV) + 0.5050745E+00 ( 13.744eV) + 0.4961465E+00 ( 13.501eV) + 0.4713196E+00 ( 12.825eV) + 0.4640325E+00 ( 12.627eV) + 0.4624146E+00 ( 12.583eV) + 0.4292633E+00 ( 11.681eV) + 0.4253315E+00 ( 11.574eV) + 0.4176735E+00 ( 11.366eV) + 0.4015987E+00 ( 10.928eV) + 0.3872636E+00 ( 10.538eV) + 0.3595537E+00 ( 9.784eV) + 0.3532633E+00 ( 9.613eV) + 0.3402715E+00 ( 9.259eV) + 0.3262983E+00 ( 8.879eV) + 0.3205167E+00 ( 8.722eV) + 0.3195283E+00 ( 8.695eV) + 0.3149091E+00 ( 8.569eV) + 0.2980724E+00 ( 8.111eV) + 0.2723331E+00 ( 7.411eV) + 0.2338141E+00 ( 6.362eV) + 0.2116993E+00 ( 5.761eV) + 0.2022476E+00 ( 5.503eV) + 0.1848504E+00 ( 5.030eV) + 0.1811637E+00 ( 4.930eV) + 0.1653173E+00 ( 4.499eV) + 0.1514781E+00 ( 4.122eV) + -0.5975884E-01 ( -1.626eV) + -0.9379155E-01 ( -2.552eV) + -0.1139523E+00 ( -3.101eV) + -0.1278533E+00 ( -3.479eV) + -0.1375933E+00 ( -3.744eV) + -0.1424243E+00 ( -3.876eV) + -0.1755110E+00 ( -4.776eV) + -0.2286806E+00 ( -6.223eV) + -0.2529961E+00 ( -6.884eV) + -0.2842092E+00 ( -7.734eV) + -0.3149909E+00 ( -8.571eV) + -0.3997238E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269602E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307632E+01 + main loop : 0.913815E+01 + epilogue : 0.364339E-01 + total : 0.122509E+02 + cputime/step: 0.163181E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.708957E-01 0.126599E-02 + dot products : 0.178308E+01 0.318407E-01 + geodesic : 0.166291E+01 0.296948E-01 + ffm_dgemm : 0.289342E+00 0.516682E-02 + fmf_dgemm : 0.125202E+01 0.223575E-01 + m_diagonalize : 0.296340E-01 0.529179E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198296E+00 0.354099E-02 + local pseudopotentials : 0.583887E-03 0.104266E-04 + non-local pseudopotentials : 0.233443E+01 0.416862E-01 + hartree potentials : 0.928950E-02 0.165884E-03 + ion-ion interaction : 0.889888E+00 0.158909E-01 + structure factors : 0.700493E-01 0.125088E-02 + phase factors : 0.662804E-04 0.118358E-05 + masking and packing : 0.260731E+00 0.465591E-02 + queue fft : 0.265616E+01 0.474314E-01 + queue fft (serial) : 0.141306E+01 0.252333E-01 + queue fft (message passing): 0.101375E+01 0.181026E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992435991651 48.00000000000000 7.5640083487371612E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.949 beta= 97.789 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133717 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235577E+03 -0.16672E-06 0.19269E-04 + 20 -0.2085235580E+03 -0.25722E-08 0.51148E-08 + 30 -0.2085235580E+03 -0.79403E-09 0.90541E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235580E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409505844E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610305697E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250356747E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018975386E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474705383E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444148203E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3281226886E+01 ( -0.68359E-01/electron) + V_Coul (planewave) : 0.9220611394E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788554659E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366110362E+00 + + orbital energies: + 0.7047127E+00 ( 19.176eV) + 0.6121274E+00 ( 16.657eV) + 0.5773656E+00 ( 15.711eV) + 0.5620903E+00 ( 15.295eV) + 0.5562152E+00 ( 15.136eV) + 0.5467980E+00 ( 14.879eV) + 0.5413910E+00 ( 14.732eV) + 0.5412579E+00 ( 14.728eV) + 0.5272804E+00 ( 14.348eV) + 0.5133100E+00 ( 13.968eV) + 0.5050127E+00 ( 13.742eV) + 0.4961280E+00 ( 13.500eV) + 0.4712733E+00 ( 12.824eV) + 0.4640623E+00 ( 12.628eV) + 0.4624768E+00 ( 12.585eV) + 0.4293121E+00 ( 11.682eV) + 0.4253232E+00 ( 11.574eV) + 0.4178044E+00 ( 11.369eV) + 0.4015447E+00 ( 10.927eV) + 0.3874095E+00 ( 10.542eV) + 0.3598295E+00 ( 9.792eV) + 0.3532588E+00 ( 9.613eV) + 0.3402955E+00 ( 9.260eV) + 0.3262720E+00 ( 8.878eV) + 0.3205143E+00 ( 8.722eV) + 0.3195069E+00 ( 8.694eV) + 0.3149433E+00 ( 8.570eV) + 0.2980456E+00 ( 8.110eV) + 0.2723334E+00 ( 7.411eV) + 0.2338513E+00 ( 6.363eV) + 0.2117144E+00 ( 5.761eV) + 0.2023413E+00 ( 5.506eV) + 0.1848396E+00 ( 5.030eV) + 0.1812620E+00 ( 4.932eV) + 0.1654994E+00 ( 4.504eV) + 0.1515786E+00 ( 4.125eV) + -0.5969476E-01 ( -1.624eV) + -0.9384677E-01 ( -2.554eV) + -0.1140035E+00 ( -3.102eV) + -0.1279552E+00 ( -3.482eV) + -0.1376030E+00 ( -3.744eV) + -0.1424463E+00 ( -3.876eV) + -0.1755055E+00 ( -4.776eV) + -0.2286383E+00 ( -6.222eV) + -0.2530178E+00 ( -6.885eV) + -0.2841534E+00 ( -7.732eV) + -0.3149054E+00 ( -8.569eV) + -0.3996823E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235580E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305835E+01 + main loop : 0.871256E+01 + epilogue : 0.380650E-01 + total : 0.118090E+02 + cputime/step: 0.158410E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.690649E-01 0.125572E-02 + dot products : 0.164860E+01 0.299746E-01 + geodesic : 0.146688E+01 0.266706E-01 + ffm_dgemm : 0.285819E+00 0.519671E-02 + fmf_dgemm : 0.121566E+01 0.221030E-01 + m_diagonalize : 0.290301E-01 0.527820E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193890E+00 0.352527E-02 + local pseudopotentials : 0.555992E-03 0.101089E-04 + non-local pseudopotentials : 0.225386E+01 0.409793E-01 + hartree potentials : 0.854826E-02 0.155423E-03 + ion-ion interaction : 0.887332E+00 0.161333E-01 + structure factors : 0.693481E-01 0.126087E-02 + phase factors : 0.638962E-04 0.116175E-05 + masking and packing : 0.250497E+00 0.455450E-02 + queue fft : 0.255635E+01 0.464791E-01 + queue fft (serial) : 0.137618E+01 0.250214E-01 + queue fft (message passing): 0.963149E+00 0.175118E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.949 beta= 97.789 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133717 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235594E+03 -0.23746E-09 0.94686E-08 + 20 -0.2085235594E+03 -0.32996E-09 0.12240E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235594E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409498805E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610313547E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250359008E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018973982E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474706315E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444150935E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3281244632E+01 ( -0.68359E-01/electron) + V_Coul (planewave) : 0.9220627094E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788557629E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366116168E+00 + + orbital energies: + 0.7047128E+00 ( 19.176eV) + 0.6121250E+00 ( 16.657eV) + 0.5773657E+00 ( 15.711eV) + 0.5620871E+00 ( 15.295eV) + 0.5562146E+00 ( 15.135eV) + 0.5467964E+00 ( 14.879eV) + 0.5413905E+00 ( 14.732eV) + 0.5412569E+00 ( 14.728eV) + 0.5272791E+00 ( 14.348eV) + 0.5133084E+00 ( 13.968eV) + 0.5050128E+00 ( 13.742eV) + 0.4961287E+00 ( 13.500eV) + 0.4712731E+00 ( 12.824eV) + 0.4640617E+00 ( 12.628eV) + 0.4624774E+00 ( 12.585eV) + 0.4293108E+00 ( 11.682eV) + 0.4253246E+00 ( 11.574eV) + 0.4178030E+00 ( 11.369eV) + 0.4015443E+00 ( 10.927eV) + 0.3874082E+00 ( 10.542eV) + 0.3598290E+00 ( 9.792eV) + 0.3532581E+00 ( 9.613eV) + 0.3402967E+00 ( 9.260eV) + 0.3262716E+00 ( 8.878eV) + 0.3205146E+00 ( 8.722eV) + 0.3195041E+00 ( 8.694eV) + 0.3149409E+00 ( 8.570eV) + 0.2980459E+00 ( 8.110eV) + 0.2723332E+00 ( 7.411eV) + 0.2338524E+00 ( 6.363eV) + 0.2117155E+00 ( 5.761eV) + 0.2023401E+00 ( 5.506eV) + 0.1848372E+00 ( 5.030eV) + 0.1812630E+00 ( 4.932eV) + 0.1654985E+00 ( 4.503eV) + 0.1515786E+00 ( 4.125eV) + -0.5969635E-01 ( -1.624eV) + -0.9384955E-01 ( -2.554eV) + -0.1140014E+00 ( -3.102eV) + -0.1279554E+00 ( -3.482eV) + -0.1376035E+00 ( -3.744eV) + -0.1424468E+00 ( -3.876eV) + -0.1755089E+00 ( -4.776eV) + -0.2286423E+00 ( -6.222eV) + -0.2530172E+00 ( -6.885eV) + -0.2841559E+00 ( -7.732eV) + -0.3149061E+00 ( -8.569eV) + -0.3996831E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235594E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223811E+00 + main loop : 0.474349E+01 + epilogue : 0.375729E-01 + total : 0.500487E+01 + cputime/step: 0.169410E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.368154E-01 0.131484E-02 + dot products : 0.905322E+00 0.323329E-01 + geodesic : 0.765579E+00 0.273421E-01 + ffm_dgemm : 0.131808E+00 0.470743E-02 + fmf_dgemm : 0.569938E+00 0.203549E-01 + m_diagonalize : 0.136242E-01 0.486578E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.987055E-01 0.352520E-02 + local pseudopotentials : 0.571966E-03 0.204274E-04 + non-local pseudopotentials : 0.123019E+01 0.439352E-01 + hartree potentials : 0.439382E-02 0.156922E-03 + ion-ion interaction : 0.591450E+00 0.211232E-01 + structure factors : 0.421991E-01 0.150711E-02 + phase factors : 0.758171E-04 0.270775E-05 + masking and packing : 0.133783E+00 0.477798E-02 + queue fft : 0.132041E+01 0.471576E-01 + queue fft (serial) : 0.700825E+00 0.250295E-01 + queue fft (message passing): 0.505637E+00 0.180585E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:37 2011 <<< +warning: line search wanted E= -208.527224 found E= -208.523822 Giving up search, set alpha= 0.01 + + -------- + Step 70 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99391023 5.47733749 3.02648766 + 2 Si 14.0000 4.39227236 6.28568228 6.60229205 + 3 Si 14.0000 1.98076302 10.00108608 3.34684059 + 4 Si 14.0000 3.40541957 1.76193369 6.28193912 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29302686 9.12898981 8.76229648 + 7 Mg 12.0000 4.09315573 2.63402996 0.86648323 + 8 O 8.0000 0.10878259 8.30351989 1.66710378 + 9 O 8.0000 5.27740000 3.45949989 7.96167593 + 10 O 8.0000 3.45955497 7.24719139 3.50108346 + 11 O 8.0000 1.92662762 4.51582838 6.12769625 + 12 O 8.0000 0.63443927 5.80540148 9.55644775 + 13 O 8.0000 4.75174332 5.95761829 0.07233196 + 14 O 8.0000 1.28069110 2.09504160 2.34444434 + 15 O 8.0000 4.10549150 9.66797817 7.28433537 + 16 O 8.0000 4.61453454 11.30422371 3.59015868 + 17 O 8.0000 0.77164805 0.45879606 6.03862103 + 18 O 8.0000 0.16252521 7.68521098 5.66420661 + 19 O 8.0000 5.22365738 4.07780880 3.96457310 + 20 H 1.0000 5.63263142 9.18126715 4.87527861 + 21 H 1.0000 -0.24644882 2.58175263 4.75350110 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.688 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.952 beta= 97.787 gamma= 89.092 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.952 beta= 97.787 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085254488E+03 -0.50268E-07 0.26355E-05 + 20 -0.2085254490E+03 -0.16282E-08 0.22058E-08 + 30 -0.2085254490E+03 -0.79764E-09 0.31754E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085254490E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2409441084E+02 ( 0.50197E+00/electron) + hartree energy : 0.4610606175E+02 ( 0.96054E+00/electron) + exc-corr energy : -0.5250402131E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018959283E+03 ( -0.96141E+01/ion) + + kinetic (planewave) : 0.1474767938E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1444230383E+03 ( -0.30088E+01/electron) + V_nl (planewave) : -0.3285316513E+01 ( -0.68444E-01/electron) + V_Coul (planewave) : 0.9221212349E+02 ( 0.19211E+01/electron) + V_xc. (planewave) : -0.6788615159E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366223578E+00 + + orbital energies: + 0.7047128E+00 ( 19.176eV) + 0.6120604E+00 ( 16.655eV) + 0.5773423E+00 ( 15.710eV) + 0.5621000E+00 ( 15.296eV) + 0.5562570E+00 ( 15.137eV) + 0.5467663E+00 ( 14.878eV) + 0.5413840E+00 ( 14.732eV) + 0.5412395E+00 ( 14.728eV) + 0.5272763E+00 ( 14.348eV) + 0.5132819E+00 ( 13.967eV) + 0.5050403E+00 ( 13.743eV) + 0.4961054E+00 ( 13.500eV) + 0.4712873E+00 ( 12.824eV) + 0.4640523E+00 ( 12.628eV) + 0.4625015E+00 ( 12.585eV) + 0.4293231E+00 ( 11.683eV) + 0.4253496E+00 ( 11.574eV) + 0.4177981E+00 ( 11.369eV) + 0.4015853E+00 ( 10.928eV) + 0.3873817E+00 ( 10.541eV) + 0.3596356E+00 ( 9.786eV) + 0.3532836E+00 ( 9.613eV) + 0.3402823E+00 ( 9.260eV) + 0.3262776E+00 ( 8.879eV) + 0.3205253E+00 ( 8.722eV) + 0.3195235E+00 ( 8.695eV) + 0.3149215E+00 ( 8.570eV) + 0.2980679E+00 ( 8.111eV) + 0.2723351E+00 ( 7.411eV) + 0.2338224E+00 ( 6.363eV) + 0.2117117E+00 ( 5.761eV) + 0.2022958E+00 ( 5.505eV) + 0.1848331E+00 ( 5.030eV) + 0.1811838E+00 ( 4.930eV) + 0.1654512E+00 ( 4.502eV) + 0.1515490E+00 ( 4.124eV) + -0.5971146E-01 ( -1.625eV) + -0.9381375E-01 ( -2.553eV) + -0.1139745E+00 ( -3.101eV) + -0.1279351E+00 ( -3.481eV) + -0.1375819E+00 ( -3.744eV) + -0.1424321E+00 ( -3.876eV) + -0.1754795E+00 ( -4.775eV) + -0.2286305E+00 ( -6.221eV) + -0.2530157E+00 ( -6.885eV) + -0.2841451E+00 ( -7.732eV) + -0.3149358E+00 ( -8.570eV) + -0.3996837E+00 ( -10.876eV) + + Total PSPW energy : -0.2085254490E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00195 0.00239 0.00574 ) + 2 Si ( 0.00195 -0.00239 -0.00574 ) + 3 Si ( 0.00262 -0.00624 -0.00278 ) + 4 Si ( -0.00262 0.00624 0.00278 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00479 -0.00260 -0.00075 ) + 7 Mg ( 0.00479 0.00260 0.00075 ) + 8 O ( 0.00039 0.00768 -0.00471 ) + 9 O ( -0.00039 -0.00768 0.00471 ) + 10 O ( 0.00459 0.00806 -0.00501 ) + 11 O ( -0.00459 -0.00806 0.00501 ) + 12 O ( -0.00196 -0.00624 -0.00505 ) + 13 O ( 0.00196 0.00624 0.00505 ) + 14 O ( -0.00291 0.00120 -0.00399 ) + 15 O ( 0.00291 -0.00120 0.00399 ) + 16 O ( 0.00181 -0.01500 0.00523 ) + 17 O ( -0.00181 0.01500 -0.00523 ) + 18 O ( -0.00594 0.00118 -0.01011 ) + 19 O ( 0.00594 -0.00118 0.01011 ) + 20 H ( -0.00192 0.00202 0.00270 ) + 21 H ( 0.00192 -0.00202 -0.00270 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.405597E-01 + |F|/nion = 0.193141E-02 + max|Fatom|= 0.159917E-01 ( 0.822eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00703 -0.00950 0.01413 ) + ( -0.01788 0.00667 -0.01869 ) + ( 0.02078 -0.01678 0.00267 ) + =================================================== + |S| = 0.42111E-01 + pressure = 0.767E-03 au + = 0.226E+00 Mbar + = 0.226E+02 GPa + = 0.223E+06 atm + + + dE/da = -0.00731 + dE/db = 0.00667 + dE/dc = -0.00062 + dE/dalpha = 0.18580 + dE/dbeta = -0.14000 + dE/dgamma = 0.12961 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304438E+01 + main loop : 0.129915E+02 + epilogue : 0.368500E-01 + total : 0.160728E+02 + cputime/step: 0.245123E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.939271E-01 0.177221E-02 + dot products : 0.179705E+01 0.339066E-01 + geodesic : 0.136898E+01 0.258298E-01 + ffm_dgemm : 0.271201E+00 0.511699E-02 + fmf_dgemm : 0.113653E+01 0.214440E-01 + m_diagonalize : 0.279162E-01 0.526721E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187080E+00 0.352982E-02 + local pseudopotentials : 0.426221E-02 0.804190E-04 + non-local pseudopotentials : 0.250369E+01 0.472395E-01 + hartree potentials : 0.841117E-02 0.158701E-03 + ion-ion interaction : 0.184424E+01 0.347969E-01 + structure factors : 0.842466E-01 0.158956E-02 + phase factors : 0.610352E-04 0.115161E-05 + masking and packing : 0.253666E+00 0.478615E-02 + queue fft : 0.244103E+01 0.460571E-01 + queue fft (serial) : 0.133059E+01 0.251055E-01 + queue fft (message passing): 0.902428E+00 0.170270E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 70 -208.52544896 1.6D-03 0.18580 0.05818 0.00002 0.00006 4598.1 + ok ok + + Forcing step in negative mode 1 eval=-3.2D+02 grad=-2.2D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-1.7D+01 grad= 1.8D-01 step=-1.1D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974571036270 48.00000000000000 2.5428963730433907E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.112 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.352 0.742 9.622 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.046 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.967 c= 9.745 + alpha= 85.633 beta= 97.900 gamma= 89.045 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64197194 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085036214E+03 -0.36439E-04 0.56087E-02 + 20 -0.2085036848E+03 -0.50267E-06 0.17725E-05 + 30 -0.2085036860E+03 -0.18552E-07 0.43077E-07 + 40 -0.2085036860E+03 -0.72666E-09 0.90303E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085036860E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2411932550E+02 ( 0.50249E+00/electron) + hartree energy : 0.4602586867E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250220313E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019783337E+03 ( -0.96180E+01/ion) + + kinetic (planewave) : 0.1474296067E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1442230494E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3255575241E+01 ( -0.67824E-01/electron) + V_Coul (planewave) : 0.9205173735E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788339393E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8364010727E+00 + + orbital energies: + 0.7041002E+00 ( 19.160eV) + 0.6103412E+00 ( 16.608eV) + 0.5774769E+00 ( 15.714eV) + 0.5623540E+00 ( 15.303eV) + 0.5578964E+00 ( 15.181eV) + 0.5461579E+00 ( 14.862eV) + 0.5430411E+00 ( 14.777eV) + 0.5423071E+00 ( 14.757eV) + 0.5281775E+00 ( 14.373eV) + 0.5145366E+00 ( 14.001eV) + 0.5043533E+00 ( 13.724eV) + 0.4953544E+00 ( 13.479eV) + 0.4710977E+00 ( 12.819eV) + 0.4636093E+00 ( 12.616eV) + 0.4633915E+00 ( 12.610eV) + 0.4305952E+00 ( 11.717eV) + 0.4252005E+00 ( 11.570eV) + 0.4188407E+00 ( 11.397eV) + 0.4016966E+00 ( 10.931eV) + 0.3892354E+00 ( 10.592eV) + 0.3606205E+00 ( 9.813eV) + 0.3533932E+00 ( 9.616eV) + 0.3403885E+00 ( 9.263eV) + 0.3265865E+00 ( 8.887eV) + 0.3202847E+00 ( 8.715eV) + 0.3196590E+00 ( 8.698eV) + 0.3155919E+00 ( 8.588eV) + 0.2978326E+00 ( 8.105eV) + 0.2726276E+00 ( 7.419eV) + 0.2340720E+00 ( 6.369eV) + 0.2115016E+00 ( 5.755eV) + 0.2030035E+00 ( 5.524eV) + 0.1841630E+00 ( 5.011eV) + 0.1819383E+00 ( 4.951eV) + 0.1657954E+00 ( 4.512eV) + 0.1523674E+00 ( 4.146eV) + -0.5883511E-01 ( -1.601eV) + -0.9387049E-01 ( -2.554eV) + -0.1144269E+00 ( -3.114eV) + -0.1288993E+00 ( -3.508eV) + -0.1377808E+00 ( -3.749eV) + -0.1425945E+00 ( -3.880eV) + -0.1755092E+00 ( -4.776eV) + -0.2277098E+00 ( -6.196eV) + -0.2525698E+00 ( -6.873eV) + -0.2846874E+00 ( -7.747eV) + -0.3137753E+00 ( -8.538eV) + -0.3992679E+00 ( -10.865eV) + + Total PSPW energy : -0.2085036860E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307279E+01 + main loop : 0.137305E+02 + epilogue : 0.379939E-01 + total : 0.168413E+02 + cputime/step: 0.154275E+00 ( 89 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.110227E+00 0.123851E-02 + dot products : 0.265698E+01 0.298537E-01 + geodesic : 0.249851E+01 0.280732E-01 + ffm_dgemm : 0.460890E+00 0.517854E-02 + fmf_dgemm : 0.198107E+01 0.222592E-01 + m_diagonalize : 0.455382E-01 0.511665E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.315445E+00 0.354433E-02 + local pseudopotentials : 0.566959E-03 0.637033E-05 + non-local pseudopotentials : 0.352383E+01 0.395936E-01 + hartree potentials : 0.140679E-01 0.158066E-03 + ion-ion interaction : 0.118993E+01 0.133700E-01 + structure factors : 0.101745E+00 0.114320E-02 + phase factors : 0.667572E-04 0.750081E-06 + masking and packing : 0.388809E+00 0.436864E-02 + queue fft : 0.410522E+01 0.461261E-01 + queue fft (serial) : 0.223838E+01 0.251503E-01 + queue fft (message passing): 0.152282E+01 0.171104E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:10 2011 <<< + Line search: + step= 0.50 grad=-6.0D-03 hess= 9.9D-02 energy= -208.503686 mode=bracket + new step= 0.03 predicted energy= -208.525541 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995921026751 48.00000000000000 4.0789732494772579E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.333 0.691 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.933 beta= 97.794 gamma= 89.089 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64136617 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236280E+03 -0.33932E-04 0.49724E-02 + 20 -0.2085236871E+03 -0.46784E-06 0.16888E-05 + 30 -0.2085236882E+03 -0.16644E-07 0.38388E-07 + 40 -0.2085236882E+03 -0.91323E-09 0.80191E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236882E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409571087E+02 ( 0.50199E+00/electron) + hartree energy : 0.4610037004E+02 ( 0.96042E+00/electron) + exc-corr energy : -0.5250378030E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019010619E+03 ( -0.96143E+01/ion) + + kinetic (planewave) : 0.1474715713E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444091577E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3281629650E+01 ( -0.68367E-01/electron) + V_Coul (planewave) : 0.9220074009E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788581316E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366077566E+00 + + orbital energies: + 0.7046824E+00 ( 19.176eV) + 0.6120478E+00 ( 16.655eV) + 0.5773855E+00 ( 15.712eV) + 0.5620862E+00 ( 15.295eV) + 0.5562488E+00 ( 15.136eV) + 0.5467753E+00 ( 14.879eV) + 0.5414536E+00 ( 14.734eV) + 0.5412814E+00 ( 14.729eV) + 0.5273137E+00 ( 14.349eV) + 0.5133849E+00 ( 13.970eV) + 0.5049798E+00 ( 13.741eV) + 0.4961014E+00 ( 13.500eV) + 0.4712742E+00 ( 12.824eV) + 0.4640219E+00 ( 12.627eV) + 0.4625020E+00 ( 12.585eV) + 0.4293498E+00 ( 11.683eV) + 0.4252957E+00 ( 11.573eV) + 0.4178217E+00 ( 11.370eV) + 0.4015465E+00 ( 10.927eV) + 0.3874710E+00 ( 10.544eV) + 0.3598436E+00 ( 9.792eV) + 0.3532375E+00 ( 9.612eV) + 0.3403054E+00 ( 9.260eV) + 0.3262820E+00 ( 8.879eV) + 0.3204819E+00 ( 8.721eV) + 0.3195217E+00 ( 8.695eV) + 0.3149743E+00 ( 8.571eV) + 0.2980339E+00 ( 8.110eV) + 0.2723323E+00 ( 7.411eV) + 0.2338716E+00 ( 6.364eV) + 0.2117055E+00 ( 5.761eV) + 0.2023687E+00 ( 5.507eV) + 0.1848228E+00 ( 5.029eV) + 0.1812990E+00 ( 4.933eV) + 0.1654809E+00 ( 4.503eV) + 0.1516137E+00 ( 4.126eV) + -0.5965564E-01 ( -1.623eV) + -0.9384315E-01 ( -2.554eV) + -0.1140128E+00 ( -3.102eV) + -0.1279817E+00 ( -3.483eV) + -0.1376099E+00 ( -3.745eV) + -0.1424466E+00 ( -3.876eV) + -0.1755072E+00 ( -4.776eV) + -0.2285949E+00 ( -6.220eV) + -0.2529795E+00 ( -6.884eV) + -0.2841984E+00 ( -7.733eV) + -0.3148496E+00 ( -8.568eV) + -0.3996639E+00 ( -10.875eV) + + Total PSPW energy : -0.2085236882E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307244E+01 + main loop : 0.125765E+02 + epilogue : 0.365300E-01 + total : 0.156855E+02 + cputime/step: 0.149720E+00 ( 84 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106680E+00 0.127000E-02 + dot products : 0.226367E+01 0.269485E-01 + geodesic : 0.230709E+01 0.274653E-01 + ffm_dgemm : 0.454227E+00 0.540746E-02 + fmf_dgemm : 0.189060E+01 0.225072E-01 + m_diagonalize : 0.444071E-01 0.528656E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.298762E+00 0.355669E-02 + local pseudopotentials : 0.562906E-03 0.670127E-05 + non-local pseudopotentials : 0.298073E+01 0.354848E-01 + hartree potentials : 0.123169E-01 0.146630E-03 + ion-ion interaction : 0.119358E+01 0.142093E-01 + structure factors : 0.929613E-01 0.110668E-02 + phase factors : 0.689030E-04 0.820273E-06 + masking and packing : 0.384182E+00 0.457359E-02 + queue fft : 0.388650E+01 0.462679E-01 + queue fft (serial) : 0.216665E+01 0.257934E-01 + queue fft (message passing): 0.140661E+01 0.167454E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.948 beta= 97.789 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133710 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235567E+03 -0.68229E-07 0.11720E-04 + 20 -0.2085235569E+03 -0.75389E-09 0.27710E-08 + 30 -0.2085235569E+03 -0.59229E-09 0.34406E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235569E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409482664E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610317579E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250365159E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018972131E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474709383E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444154660E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3281340231E+01 ( -0.68361E-01/electron) + V_Coul (planewave) : 0.9220635158E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788565701E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366130513E+00 + + orbital energies: + 0.7047112E+00 ( 19.176eV) + 0.6121193E+00 ( 16.657eV) + 0.5773714E+00 ( 15.711eV) + 0.5620966E+00 ( 15.296eV) + 0.5562265E+00 ( 15.136eV) + 0.5468028E+00 ( 14.879eV) + 0.5413963E+00 ( 14.732eV) + 0.5412571E+00 ( 14.728eV) + 0.5272736E+00 ( 14.348eV) + 0.5133237E+00 ( 13.968eV) + 0.5050069E+00 ( 13.742eV) + 0.4961258E+00 ( 13.500eV) + 0.4712779E+00 ( 12.824eV) + 0.4640472E+00 ( 12.627eV) + 0.4624613E+00 ( 12.584eV) + 0.4293025E+00 ( 11.682eV) + 0.4253134E+00 ( 11.573eV) + 0.4177996E+00 ( 11.369eV) + 0.4015534E+00 ( 10.927eV) + 0.3874074E+00 ( 10.542eV) + 0.3598193E+00 ( 9.791eV) + 0.3532561E+00 ( 9.613eV) + 0.3402916E+00 ( 9.260eV) + 0.3262824E+00 ( 8.879eV) + 0.3205020E+00 ( 8.721eV) + 0.3195103E+00 ( 8.694eV) + 0.3149472E+00 ( 8.570eV) + 0.2980408E+00 ( 8.110eV) + 0.2723317E+00 ( 7.411eV) + 0.2338590E+00 ( 6.364eV) + 0.2117090E+00 ( 5.761eV) + 0.2023378E+00 ( 5.506eV) + 0.1848466E+00 ( 5.030eV) + 0.1812636E+00 ( 4.932eV) + 0.1654808E+00 ( 4.503eV) + 0.1515647E+00 ( 4.124eV) + -0.5970480E-01 ( -1.625eV) + -0.9384378E-01 ( -2.554eV) + -0.1140034E+00 ( -3.102eV) + -0.1279465E+00 ( -3.482eV) + -0.1376103E+00 ( -3.745eV) + -0.1424484E+00 ( -3.876eV) + -0.1755157E+00 ( -4.776eV) + -0.2286409E+00 ( -6.222eV) + -0.2530073E+00 ( -6.885eV) + -0.2841805E+00 ( -7.733eV) + -0.3149117E+00 ( -8.569eV) + -0.3996900E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235569E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306228E+01 + main loop : 0.820873E+01 + epilogue : 0.380290E-01 + total : 0.113090E+02 + cputime/step: 0.160956E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.648546E-01 0.127166E-02 + dot products : 0.157876E+01 0.309561E-01 + geodesic : 0.141353E+01 0.277162E-01 + ffm_dgemm : 0.251829E+00 0.493783E-02 + fmf_dgemm : 0.107907E+01 0.211582E-01 + m_diagonalize : 0.254457E-01 0.498935E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180598E+00 0.354114E-02 + local pseudopotentials : 0.574112E-03 0.112571E-04 + non-local pseudopotentials : 0.211334E+01 0.414380E-01 + hartree potentials : 0.803065E-02 0.157464E-03 + ion-ion interaction : 0.892458E+00 0.174992E-01 + structure factors : 0.675204E-01 0.132393E-02 + phase factors : 0.691414E-04 0.135571E-05 + masking and packing : 0.231467E+00 0.453856E-02 + queue fft : 0.236499E+01 0.463724E-01 + queue fft (serial) : 0.127936E+01 0.250855E-01 + queue fft (message passing): 0.885818E+00 0.173690E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.957 beta= 97.786 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131774 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270489E+03 -0.10720E-06 0.81732E-05 + 20 -0.2085270491E+03 -0.30143E-08 0.46659E-08 + 30 -0.2085270491E+03 -0.95729E-09 0.11882E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270491E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409410844E+02 ( 0.50196E+00/electron) + hartree energy : 0.4610875933E+02 ( 0.96060E+00/electron) + exc-corr energy : -0.5250434832E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018946426E+03 ( -0.96140E+01/ion) + + kinetic (planewave) : 0.1474823582E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444299816E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289194134E+01 ( -0.68525E-01/electron) + V_Coul (planewave) : 0.9221751867E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788659272E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366305724E+00 + + orbital energies: + 0.7047274E+00 ( 19.177eV) + 0.6120781E+00 ( 16.656eV) + 0.5773570E+00 ( 15.711eV) + 0.5621118E+00 ( 15.296eV) + 0.5562702E+00 ( 15.137eV) + 0.5467760E+00 ( 14.879eV) + 0.5412648E+00 ( 14.729eV) + 0.5412507E+00 ( 14.728eV) + 0.5272719E+00 ( 14.348eV) + 0.5132297E+00 ( 13.966eV) + 0.5050749E+00 ( 13.744eV) + 0.4961364E+00 ( 13.501eV) + 0.4713017E+00 ( 12.825eV) + 0.4640650E+00 ( 12.628eV) + 0.4624904E+00 ( 12.585eV) + 0.4293263E+00 ( 11.683eV) + 0.4253505E+00 ( 11.574eV) + 0.4177053E+00 ( 11.366eV) + 0.4015672E+00 ( 10.927eV) + 0.3873173E+00 ( 10.540eV) + 0.3596033E+00 ( 9.785eV) + 0.3532618E+00 ( 9.613eV) + 0.3402911E+00 ( 9.260eV) + 0.3262648E+00 ( 8.878eV) + 0.3205421E+00 ( 8.722eV) + 0.3195326E+00 ( 8.695eV) + 0.3149209E+00 ( 8.570eV) + 0.2980820E+00 ( 8.111eV) + 0.2723392E+00 ( 7.411eV) + 0.2337966E+00 ( 6.362eV) + 0.2117142E+00 ( 5.761eV) + 0.2022842E+00 ( 5.504eV) + 0.1848171E+00 ( 5.029eV) + 0.1811835E+00 ( 4.930eV) + 0.1653782E+00 ( 4.500eV) + 0.1515558E+00 ( 4.124eV) + -0.5969078E-01 ( -1.624eV) + -0.9379703E-01 ( -2.552eV) + -0.1139583E+00 ( -3.101eV) + -0.1279060E+00 ( -3.481eV) + -0.1375670E+00 ( -3.743eV) + -0.1424165E+00 ( -3.875eV) + -0.1754665E+00 ( -4.775eV) + -0.2286348E+00 ( -6.222eV) + -0.2530099E+00 ( -6.885eV) + -0.2841321E+00 ( -7.732eV) + -0.3149279E+00 ( -8.570eV) + -0.3996788E+00 ( -10.876eV) + + Total PSPW energy : -0.2085270491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306215E+01 + main loop : 0.951278E+01 + epilogue : 0.363672E-01 + total : 0.126113E+02 + cputime/step: 0.164013E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.735304E-01 0.126777E-02 + dot products : 0.191096E+01 0.329477E-01 + geodesic : 0.177757E+01 0.306478E-01 + ffm_dgemm : 0.302999E+00 0.522412E-02 + fmf_dgemm : 0.130782E+01 0.225486E-01 + m_diagonalize : 0.305099E-01 0.526034E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205505E+00 0.354320E-02 + local pseudopotentials : 0.591040E-03 0.101903E-04 + non-local pseudopotentials : 0.246046E+01 0.424217E-01 + hartree potentials : 0.947762E-02 0.163407E-03 + ion-ion interaction : 0.892762E+00 0.153924E-01 + structure factors : 0.720630E-01 0.124246E-02 + phase factors : 0.631809E-04 0.108933E-05 + masking and packing : 0.263893E+00 0.454987E-02 + queue fft : 0.272863E+01 0.470453E-01 + queue fft (serial) : 0.145951E+01 0.251640E-01 + queue fft (message passing): 0.103401E+01 0.178277E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.967 beta= 97.782 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129840 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269614E+03 -0.30375E-07 0.52124E-05 + 20 -0.2085269614E+03 -0.42412E-09 0.12776E-08 + 30 -0.2085269614E+03 -0.29391E-09 0.16984E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:26:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269614E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409352175E+02 ( 0.50195E+00/electron) + hartree energy : 0.4611064142E+02 ( 0.96064E+00/electron) + exc-corr energy : -0.5250426491E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018920685E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474819440E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444342210E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3288992442E+01 ( -0.68521E-01/electron) + V_Coul (planewave) : 0.9222128283E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788649164E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366340916E+00 + + orbital energies: + 0.7047471E+00 ( 19.177eV) + 0.6121266E+00 ( 16.657eV) + 0.5773475E+00 ( 15.711eV) + 0.5621189E+00 ( 15.296eV) + 0.5562569E+00 ( 15.137eV) + 0.5467951E+00 ( 14.879eV) + 0.5412489E+00 ( 14.728eV) + 0.5412116E+00 ( 14.727eV) + 0.5272449E+00 ( 14.347eV) + 0.5131886E+00 ( 13.965eV) + 0.5050933E+00 ( 13.744eV) + 0.4961528E+00 ( 13.501eV) + 0.4713045E+00 ( 12.825eV) + 0.4640819E+00 ( 12.628eV) + 0.4624628E+00 ( 12.584eV) + 0.4292953E+00 ( 11.682eV) + 0.4253617E+00 ( 11.575eV) + 0.4176902E+00 ( 11.366eV) + 0.4015721E+00 ( 10.927eV) + 0.3872744E+00 ( 10.538eV) + 0.3595865E+00 ( 9.785eV) + 0.3532740E+00 ( 9.613eV) + 0.3402820E+00 ( 9.260eV) + 0.3262661E+00 ( 8.878eV) + 0.3205552E+00 ( 8.723eV) + 0.3195244E+00 ( 8.695eV) + 0.3149026E+00 ( 8.569eV) + 0.2980868E+00 ( 8.111eV) + 0.2723387E+00 ( 7.411eV) + 0.2337884E+00 ( 6.362eV) + 0.2117162E+00 ( 5.761eV) + 0.2022632E+00 ( 5.504eV) + 0.1848328E+00 ( 5.030eV) + 0.1811598E+00 ( 4.930eV) + 0.1653778E+00 ( 4.500eV) + 0.1515234E+00 ( 4.123eV) + -0.5972327E-01 ( -1.625eV) + -0.9379724E-01 ( -2.552eV) + -0.1139523E+00 ( -3.101eV) + -0.1278817E+00 ( -3.480eV) + -0.1375677E+00 ( -3.743eV) + -0.1424178E+00 ( -3.875eV) + -0.1754722E+00 ( -4.775eV) + -0.2286654E+00 ( -6.222eV) + -0.2530283E+00 ( -6.885eV) + -0.2841210E+00 ( -7.731eV) + -0.3149689E+00 ( -8.571eV) + -0.3996966E+00 ( -10.876eV) + + Total PSPW energy : -0.2085269614E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306413E+01 + main loop : 0.812702E+01 + epilogue : 0.370750E-01 + total : 0.112282E+02 + cputime/step: 0.159353E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.648034E-01 0.127065E-02 + dot products : 0.150159E+01 0.294429E-01 + geodesic : 0.130613E+01 0.256104E-01 + ffm_dgemm : 0.250521E+00 0.491217E-02 + fmf_dgemm : 0.108968E+01 0.213663E-01 + m_diagonalize : 0.253272E-01 0.496612E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180540E+00 0.354001E-02 + local pseudopotentials : 0.587940E-03 0.115282E-04 + non-local pseudopotentials : 0.210526E+01 0.412796E-01 + hartree potentials : 0.798750E-02 0.156618E-03 + ion-ion interaction : 0.891218E+00 0.174749E-01 + structure factors : 0.673218E-01 0.132003E-02 + phase factors : 0.607967E-04 0.119209E-05 + masking and packing : 0.237415E+00 0.465520E-02 + queue fft : 0.240480E+01 0.471529E-01 + queue fft (serial) : 0.128672E+01 0.252299E-01 + queue fft (message passing): 0.912092E+00 0.178842E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:26:01 2011 <<< +warning: line search wanted E= -208.525541 found E= -208.523688 Flipped sign to alpha=-0.01 + + -------- + Step 71 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99401112 5.47702386 3.02645956 + 2 Si 14.0000 4.39242884 6.28511375 6.60242202 + 3 Si 14.0000 1.98081638 10.00084626 3.34691529 + 4 Si 14.0000 3.40562358 1.76129134 6.28196629 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29335714 9.12827076 8.76243081 + 7 Mg 12.0000 4.09308282 2.63386684 0.86645077 + 8 O 8.0000 0.10883587 8.30337332 1.66714173 + 9 O 8.0000 5.27760409 3.45876428 7.96173985 + 10 O 8.0000 3.45960633 7.24672646 3.50124691 + 11 O 8.0000 1.92683364 4.51541114 6.12763467 + 12 O 8.0000 0.63475387 5.80465435 9.55655842 + 13 O 8.0000 4.75168609 5.95748326 0.07232316 + 14 O 8.0000 1.28075305 2.09473343 2.34464932 + 15 O 8.0000 4.10568691 9.66740417 7.28423226 + 16 O 8.0000 4.61456322 11.30407104 3.59005369 + 17 O 8.0000 0.77187675 0.45806656 6.03882789 + 18 O 8.0000 0.16278276 7.68459984 5.66443475 + 19 O 8.0000 5.22365720 4.07753777 3.96444683 + 20 H 1.0000 5.63285543 9.18043413 4.87537430 + 21 H 1.0000 -0.24641547 2.58170347 4.75350728 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.957 beta= 97.786 gamma= 89.092 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:26:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.957 beta= 97.786 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131774 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:26:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270491E+03 -0.30532E-07 0.52135E-05 + 20 -0.2085270491E+03 -0.43661E-09 0.11994E-08 + 30 -0.2085270491E+03 -0.19857E-09 0.12456E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:26:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270491E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409409919E+02 ( 0.50196E+00/electron) + hartree energy : 0.4610875046E+02 ( 0.96060E+00/electron) + exc-corr energy : -0.5250434945E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018946426E+03 ( -0.96140E+01/ion) + + kinetic (planewave) : 0.1474823777E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444299630E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289222230E+01 ( -0.68525E-01/electron) + V_Coul (planewave) : 0.9221750092E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788659421E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366306567E+00 + + orbital energies: + 0.7047286E+00 ( 19.177eV) + 0.6120781E+00 ( 16.656eV) + 0.5773565E+00 ( 15.711eV) + 0.5621118E+00 ( 15.296eV) + 0.5562707E+00 ( 15.137eV) + 0.5467767E+00 ( 14.879eV) + 0.5412648E+00 ( 14.729eV) + 0.5412504E+00 ( 14.728eV) + 0.5272715E+00 ( 14.348eV) + 0.5132293E+00 ( 13.966eV) + 0.5050748E+00 ( 13.744eV) + 0.4961367E+00 ( 13.501eV) + 0.4713021E+00 ( 12.825eV) + 0.4640648E+00 ( 12.628eV) + 0.4624899E+00 ( 12.585eV) + 0.4293263E+00 ( 11.683eV) + 0.4253498E+00 ( 11.574eV) + 0.4177054E+00 ( 11.366eV) + 0.4015677E+00 ( 10.927eV) + 0.3873168E+00 ( 10.540eV) + 0.3596030E+00 ( 9.785eV) + 0.3532615E+00 ( 9.613eV) + 0.3402910E+00 ( 9.260eV) + 0.3262655E+00 ( 8.878eV) + 0.3205416E+00 ( 8.722eV) + 0.3195323E+00 ( 8.695eV) + 0.3149207E+00 ( 8.569eV) + 0.2980820E+00 ( 8.111eV) + 0.2723392E+00 ( 7.411eV) + 0.2337972E+00 ( 6.362eV) + 0.2117137E+00 ( 5.761eV) + 0.2022836E+00 ( 5.504eV) + 0.1848174E+00 ( 5.029eV) + 0.1811830E+00 ( 4.930eV) + 0.1653774E+00 ( 4.500eV) + 0.1515550E+00 ( 4.124eV) + -0.5969150E-01 ( -1.624eV) + -0.9379656E-01 ( -2.552eV) + -0.1139589E+00 ( -3.101eV) + -0.1279049E+00 ( -3.480eV) + -0.1375676E+00 ( -3.743eV) + -0.1424161E+00 ( -3.875eV) + -0.1754670E+00 ( -4.775eV) + -0.2286350E+00 ( -6.222eV) + -0.2530096E+00 ( -6.885eV) + -0.2841328E+00 ( -7.732eV) + -0.3149282E+00 ( -8.570eV) + -0.3996794E+00 ( -10.876eV) + + Total PSPW energy : -0.2085270491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00192 0.00233 0.00583 ) + 2 Si ( 0.00192 -0.00233 -0.00583 ) + 3 Si ( 0.00264 -0.00619 -0.00291 ) + 4 Si ( -0.00264 0.00619 0.00291 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00477 -0.00262 -0.00073 ) + 7 Mg ( 0.00477 0.00262 0.00073 ) + 8 O ( 0.00033 0.00803 -0.00507 ) + 9 O ( -0.00033 -0.00803 0.00507 ) + 10 O ( 0.00475 0.00765 -0.00427 ) + 11 O ( -0.00475 -0.00765 0.00427 ) + 12 O ( -0.00197 -0.00623 -0.00525 ) + 13 O ( 0.00197 0.00623 0.00525 ) + 14 O ( -0.00265 0.00023 -0.00276 ) + 15 O ( 0.00265 -0.00023 0.00276 ) + 16 O ( 0.00165 -0.01460 0.00461 ) + 17 O ( -0.00165 0.01460 -0.00461 ) + 18 O ( -0.00580 0.00058 -0.00939 ) + 19 O ( 0.00580 -0.00058 0.00939 ) + 20 H ( -0.00191 0.00194 0.00283 ) + 21 H ( 0.00191 -0.00194 -0.00283 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.394105E-01 + |F|/nion = 0.187669E-02 + max|Fatom|= 0.154031E-01 ( 0.792eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00694 -0.00935 0.01397 ) + ( -0.01750 0.00615 -0.01796 ) + ( 0.02038 -0.01608 0.00179 ) + =================================================== + |S| = 0.40919E-01 + pressure = 0.333E-03 au + = 0.980E-01 Mbar + = 0.980E+01 GPa + = 0.967E+05 atm + + + dE/da = -0.00722 + dE/db = 0.00615 + dE/dc = -0.00140 + dE/dalpha = 0.17803 + dE/dbeta = -0.13728 + dE/dgamma = 0.12690 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305751E+01 + main loop : 0.123610E+02 + epilogue : 0.369120E-01 + total : 0.154554E+02 + cputime/step: 0.247220E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.889556E-01 0.177911E-02 + dot products : 0.161669E+01 0.323337E-01 + geodesic : 0.137721E+01 0.275441E-01 + ffm_dgemm : 0.248546E+00 0.497093E-02 + fmf_dgemm : 0.105301E+01 0.210602E-01 + m_diagonalize : 0.251558E-01 0.503116E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177414E+00 0.354827E-02 + local pseudopotentials : 0.434065E-02 0.868130E-04 + non-local pseudopotentials : 0.217085E+01 0.434170E-01 + hartree potentials : 0.773573E-02 0.154715E-03 + ion-ion interaction : 0.184762E+01 0.369524E-01 + structure factors : 0.795152E-01 0.159030E-02 + phase factors : 0.731945E-04 0.146389E-05 + masking and packing : 0.239924E+00 0.479848E-02 + queue fft : 0.228914E+01 0.457827E-01 + queue fft (serial) : 0.126499E+01 0.252999E-01 + queue fft (message passing): 0.832412E+00 0.166482E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:26:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 71 -208.52704915 -1.6D-03 0.17803 0.05662 0.00002 0.00008 4681.3 + ok ok + + Forcing step in negative mode 1 eval=-3.2D+02 grad=-2.0D-01 step= 9.0D-03 + Forcing step in negative mode 2 eval=-3.7D+01 grad= 1.7D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:26:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962178167890 48.00000000000000 3.7821832109585785E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.116 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.368 0.768 9.618 > + reciprocal: b1=< 0.934 0.000 0.133 > + b2=< -0.010 0.573 -0.047 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.965 c= 9.745 + alpha= 85.482 beta= 97.989 gamma= 89.012 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242233 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:26:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084987307E+03 -0.11824E-03 0.19740E-01 + 20 -0.2084989359E+03 -0.16015E-05 0.53056E-05 + 30 -0.2084989396E+03 -0.61180E-07 0.13111E-06 + 40 -0.2084989398E+03 -0.14305E-08 0.29468E-08 + 50 -0.2084989398E+03 -0.74958E-09 0.12235E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:26:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084989398E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2413981254E+02 ( 0.50291E+00/electron) + hartree energy : 0.4598954508E+02 ( 0.95812E+00/electron) + exc-corr energy : -0.5250216014E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020302321E+03 ( -0.96205E+01/ion) + + kinetic (planewave) : 0.1474216280E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441286861E+03 ( -0.30027E+01/electron) + V_nl (planewave) : -0.3249034595E+01 ( -0.67688E-01/electron) + V_Coul (planewave) : 0.9197909016E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6788318498E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362532496E+00 + + orbital energies: + 0.7036051E+00 ( 19.146eV) + 0.6087961E+00 ( 16.566eV) + 0.5779318E+00 ( 15.726eV) + 0.5626309E+00 ( 15.310eV) + 0.5592379E+00 ( 15.218eV) + 0.5453004E+00 ( 14.838eV) + 0.5439973E+00 ( 14.803eV) + 0.5428875E+00 ( 14.773eV) + 0.5287848E+00 ( 14.389eV) + 0.5153075E+00 ( 14.022eV) + 0.5038844E+00 ( 13.712eV) + 0.4948311E+00 ( 13.465eV) + 0.4710132E+00 ( 12.817eV) + 0.4647468E+00 ( 12.647eV) + 0.4629912E+00 ( 12.599eV) + 0.4316154E+00 ( 11.745eV) + 0.4249090E+00 ( 11.562eV) + 0.4193313E+00 ( 11.411eV) + 0.4017094E+00 ( 10.931eV) + 0.3903120E+00 ( 10.621eV) + 0.3610493E+00 ( 9.825eV) + 0.3534057E+00 ( 9.617eV) + 0.3405881E+00 ( 9.268eV) + 0.3264099E+00 ( 8.882eV) + 0.3201560E+00 ( 8.712eV) + 0.3197242E+00 ( 8.700eV) + 0.3160979E+00 ( 8.602eV) + 0.2981083E+00 ( 8.112eV) + 0.2728945E+00 ( 7.426eV) + 0.2341440E+00 ( 6.371eV) + 0.2114297E+00 ( 5.753eV) + 0.2036775E+00 ( 5.542eV) + 0.1836145E+00 ( 4.996eV) + 0.1824610E+00 ( 4.965eV) + 0.1659778E+00 ( 4.517eV) + 0.1536597E+00 ( 4.181eV) + -0.5752913E-01 ( -1.565eV) + -0.9428493E-01 ( -2.566eV) + -0.1147696E+00 ( -3.123eV) + -0.1297593E+00 ( -3.531eV) + -0.1378164E+00 ( -3.750eV) + -0.1426995E+00 ( -3.883eV) + -0.1751555E+00 ( -4.766eV) + -0.2268249E+00 ( -6.172eV) + -0.2520830E+00 ( -6.860eV) + -0.2851682E+00 ( -7.760eV) + -0.3124081E+00 ( -8.501eV) + -0.3988164E+00 ( -10.852eV) + + Total PSPW energy : -0.2084989398E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307371E+01 + main loop : 0.152361E+02 + epilogue : 0.367911E-01 + total : 0.183466E+02 + cputime/step: 0.158709E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118754E+00 0.123702E-02 + dot products : 0.292818E+01 0.305019E-01 + geodesic : 0.287160E+01 0.299125E-01 + ffm_dgemm : 0.496598E+00 0.517289E-02 + fmf_dgemm : 0.220829E+01 0.230031E-01 + m_diagonalize : 0.490272E-01 0.510700E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338599E+00 0.352707E-02 + local pseudopotentials : 0.550985E-03 0.573943E-05 + non-local pseudopotentials : 0.386558E+01 0.402664E-01 + hartree potentials : 0.146718E-01 0.152831E-03 + ion-ion interaction : 0.148063E+01 0.154232E-01 + structure factors : 0.116219E+00 0.121062E-02 + phase factors : 0.669956E-04 0.697871E-06 + masking and packing : 0.425457E+00 0.443185E-02 + queue fft : 0.444717E+01 0.463247E-01 + queue fft (serial) : 0.242438E+01 0.252539E-01 + queue fft (message passing): 0.165050E+01 0.171927E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:26:35 2011 <<< + Line search: + step= 0.90 grad=-5.5D-03 hess= 4.1D-02 energy= -208.498940 mode=bracket + new step= 0.07 predicted energy= -208.527235 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:26:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991400077843 47.99999999999999 8.5999221568044959E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.334 0.693 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.922 beta= 97.801 gamma= 89.086 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64139914 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:26:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236514E+03 -0.10550E-03 0.16941E-01 + 20 -0.2085238344E+03 -0.14324E-05 0.48338E-05 + 30 -0.2085238377E+03 -0.53266E-07 0.11194E-06 + 40 -0.2085238379E+03 -0.13875E-08 0.26644E-08 + 50 -0.2085238379E+03 -0.82272E-09 0.38277E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:26:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085238379E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409706680E+02 ( 0.50202E+00/electron) + hartree energy : 0.4609753682E+02 ( 0.96037E+00/electron) + exc-corr energy : -0.5250383227E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019054083E+03 ( -0.96145E+01/ion) + + kinetic (planewave) : 0.1474718014E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444021913E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3281744156E+01 ( -0.68370E-01/electron) + V_Coul (planewave) : 0.9219507364E+02 ( 0.19207E+01/electron) + V_xc. (planewave) : -0.6788587276E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365988171E+00 + + orbital energies: + 0.7046471E+00 ( 19.175eV) + 0.6119344E+00 ( 16.652eV) + 0.5774160E+00 ( 15.712eV) + 0.5620737E+00 ( 15.295eV) + 0.5562803E+00 ( 15.137eV) + 0.5467065E+00 ( 14.877eV) + 0.5415196E+00 ( 14.736eV) + 0.5413217E+00 ( 14.730eV) + 0.5273717E+00 ( 14.351eV) + 0.5134504E+00 ( 13.972eV) + 0.5049512E+00 ( 13.741eV) + 0.4960864E+00 ( 13.499eV) + 0.4712598E+00 ( 12.824eV) + 0.4639938E+00 ( 12.626eV) + 0.4625755E+00 ( 12.587eV) + 0.4294143E+00 ( 11.685eV) + 0.4252660E+00 ( 11.572eV) + 0.4178434E+00 ( 11.370eV) + 0.4015529E+00 ( 10.927eV) + 0.3875497E+00 ( 10.546eV) + 0.3598775E+00 ( 9.793eV) + 0.3532279E+00 ( 9.612eV) + 0.3403240E+00 ( 9.261eV) + 0.3262570E+00 ( 8.878eV) + 0.3204677E+00 ( 8.720eV) + 0.3195493E+00 ( 8.695eV) + 0.3150141E+00 ( 8.572eV) + 0.2980529E+00 ( 8.110eV) + 0.2723383E+00 ( 7.411eV) + 0.2338832E+00 ( 6.364eV) + 0.2116970E+00 ( 5.761eV) + 0.2024142E+00 ( 5.508eV) + 0.1847876E+00 ( 5.028eV) + 0.1813406E+00 ( 4.935eV) + 0.1654927E+00 ( 4.503eV) + 0.1516999E+00 ( 4.128eV) + -0.5956555E-01 ( -1.621eV) + -0.9386982E-01 ( -2.554eV) + -0.1140356E+00 ( -3.103eV) + -0.1280410E+00 ( -3.484eV) + -0.1376088E+00 ( -3.745eV) + -0.1424363E+00 ( -3.876eV) + -0.1754813E+00 ( -4.775eV) + -0.2285330E+00 ( -6.219eV) + -0.2529378E+00 ( -6.883eV) + -0.2842240E+00 ( -7.734eV) + -0.3147472E+00 ( -8.565eV) + -0.3996243E+00 ( -10.874eV) + + Total PSPW energy : -0.2085238379E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305881E+01 + main loop : 0.152159E+02 + epilogue : 0.372391E-01 + total : 0.183120E+02 + cputime/step: 0.163612E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116064E+00 0.124800E-02 + dot products : 0.303212E+01 0.326035E-01 + geodesic : 0.276333E+01 0.297133E-01 + ffm_dgemm : 0.489690E+00 0.526548E-02 + fmf_dgemm : 0.210252E+01 0.226078E-01 + m_diagonalize : 0.479698E-01 0.515804E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328584E+00 0.353316E-02 + local pseudopotentials : 0.562906E-03 0.605276E-05 + non-local pseudopotentials : 0.398541E+01 0.428539E-01 + hartree potentials : 0.148602E-01 0.159787E-03 + ion-ion interaction : 0.148338E+01 0.159504E-01 + structure factors : 0.118071E+00 0.126958E-02 + phase factors : 0.679493E-04 0.730638E-06 + masking and packing : 0.414021E+00 0.445184E-02 + queue fft : 0.437309E+01 0.470225E-01 + queue fft (serial) : 0.232961E+01 0.250495E-01 + queue fft (message passing): 0.166872E+01 0.179433E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:26:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:26:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.948 beta= 97.790 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133807 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:26:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235623E+03 -0.35186E-06 0.62620E-04 + 20 -0.2085235629E+03 -0.43601E-08 0.14183E-07 + 30 -0.2085235629E+03 -0.84397E-09 0.19385E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235629E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409493771E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610315722E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250363052E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018973431E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474708140E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444152866E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3281273920E+01 ( -0.68360E-01/electron) + V_Coul (planewave) : 0.9220631444E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788563025E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366121604E+00 + + orbital energies: + 0.7047094E+00 ( 19.176eV) + 0.6121088E+00 ( 16.656eV) + 0.5773751E+00 ( 15.711eV) + 0.5620960E+00 ( 15.296eV) + 0.5562285E+00 ( 15.136eV) + 0.5467925E+00 ( 14.879eV) + 0.5413983E+00 ( 14.732eV) + 0.5412610E+00 ( 14.729eV) + 0.5272779E+00 ( 14.348eV) + 0.5133247E+00 ( 13.968eV) + 0.5050065E+00 ( 13.742eV) + 0.4961280E+00 ( 13.500eV) + 0.4712752E+00 ( 12.824eV) + 0.4640464E+00 ( 12.627eV) + 0.4624693E+00 ( 12.585eV) + 0.4293066E+00 ( 11.682eV) + 0.4253105E+00 ( 11.573eV) + 0.4177994E+00 ( 11.369eV) + 0.4015566E+00 ( 10.927eV) + 0.3874111E+00 ( 10.542eV) + 0.3598216E+00 ( 9.791eV) + 0.3532581E+00 ( 9.613eV) + 0.3402926E+00 ( 9.260eV) + 0.3262761E+00 ( 8.878eV) + 0.3205035E+00 ( 8.721eV) + 0.3195143E+00 ( 8.694eV) + 0.3149504E+00 ( 8.570eV) + 0.2980472E+00 ( 8.110eV) + 0.2723330E+00 ( 7.411eV) + 0.2338589E+00 ( 6.364eV) + 0.2117078E+00 ( 5.761eV) + 0.2023415E+00 ( 5.506eV) + 0.1848439E+00 ( 5.030eV) + 0.1812652E+00 ( 4.933eV) + 0.1654838E+00 ( 4.503eV) + 0.1515738E+00 ( 4.125eV) + -0.5969481E-01 ( -1.624eV) + -0.9385047E-01 ( -2.554eV) + -0.1140070E+00 ( -3.102eV) + -0.1279526E+00 ( -3.482eV) + -0.1376102E+00 ( -3.745eV) + -0.1424462E+00 ( -3.876eV) + -0.1755117E+00 ( -4.776eV) + -0.2286370E+00 ( -6.222eV) + -0.2530038E+00 ( -6.885eV) + -0.2841822E+00 ( -7.733eV) + -0.3149019E+00 ( -8.569eV) + -0.3996866E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235629E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306443E+01 + main loop : 0.944384E+01 + epilogue : 0.372689E-01 + total : 0.125455E+02 + cputime/step: 0.162825E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.736010E-01 0.126898E-02 + dot products : 0.184641E+01 0.318346E-01 + geodesic : 0.162728E+01 0.280565E-01 + ffm_dgemm : 0.305239E+00 0.526274E-02 + fmf_dgemm : 0.131296E+01 0.226373E-01 + m_diagonalize : 0.302408E-01 0.521393E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205401E+00 0.354140E-02 + local pseudopotentials : 0.571966E-03 0.986149E-05 + non-local pseudopotentials : 0.249784E+01 0.430662E-01 + hartree potentials : 0.941133E-02 0.162264E-03 + ion-ion interaction : 0.892252E+00 0.153837E-01 + structure factors : 0.730627E-01 0.125970E-02 + phase factors : 0.679493E-04 0.117154E-05 + masking and packing : 0.266062E+00 0.458727E-02 + queue fft : 0.274307E+01 0.472943E-01 + queue fft (serial) : 0.145778E+01 0.251342E-01 + queue fft (message passing): 0.104896E+01 0.180854E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.966 beta= 97.782 gamma= 89.094 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129743 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269549E+03 -0.28740E-06 0.31214E-04 + 20 -0.2085269554E+03 -0.51255E-08 0.11987E-07 + 30 -0.2085269554E+03 -0.97411E-09 0.33627E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269554E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409339929E+02 ( 0.50195E+00/electron) + hartree energy : 0.4611065000E+02 ( 0.96064E+00/electron) + exc-corr energy : -0.5250428365E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018919362E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474820439E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444343952E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289034269E+01 ( -0.68522E-01/electron) + V_Coul (planewave) : 0.9222130001E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788651513E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366350326E+00 + + orbital energies: + 0.7047487E+00 ( 19.177eV) + 0.6121373E+00 ( 16.657eV) + 0.5773434E+00 ( 15.710eV) + 0.5621198E+00 ( 15.296eV) + 0.5562549E+00 ( 15.137eV) + 0.5468054E+00 ( 14.879eV) + 0.5412447E+00 ( 14.728eV) + 0.5412093E+00 ( 14.727eV) + 0.5272403E+00 ( 14.347eV) + 0.5131876E+00 ( 13.965eV) + 0.5050934E+00 ( 13.744eV) + 0.4961500E+00 ( 13.501eV) + 0.4713071E+00 ( 12.825eV) + 0.4640826E+00 ( 12.628eV) + 0.4624546E+00 ( 12.584eV) + 0.4292911E+00 ( 11.682eV) + 0.4253649E+00 ( 11.575eV) + 0.4176901E+00 ( 11.366eV) + 0.4015684E+00 ( 10.927eV) + 0.3872707E+00 ( 10.538eV) + 0.3595840E+00 ( 9.785eV) + 0.3532716E+00 ( 9.613eV) + 0.3402807E+00 ( 9.260eV) + 0.3262721E+00 ( 8.878eV) + 0.3205538E+00 ( 8.723eV) + 0.3195202E+00 ( 8.695eV) + 0.3148995E+00 ( 8.569eV) + 0.2980801E+00 ( 8.111eV) + 0.2723376E+00 ( 7.411eV) + 0.2337884E+00 ( 6.362eV) + 0.2117177E+00 ( 5.761eV) + 0.2022597E+00 ( 5.504eV) + 0.1848356E+00 ( 5.030eV) + 0.1811585E+00 ( 4.930eV) + 0.1653750E+00 ( 4.500eV) + 0.1515140E+00 ( 4.123eV) + -0.5973362E-01 ( -1.625eV) + -0.9379047E-01 ( -2.552eV) + -0.1139489E+00 ( -3.101eV) + -0.1278761E+00 ( -3.480eV) + -0.1375678E+00 ( -3.743eV) + -0.1424202E+00 ( -3.875eV) + -0.1754765E+00 ( -4.775eV) + -0.2286692E+00 ( -6.222eV) + -0.2530319E+00 ( -6.885eV) + -0.2841189E+00 ( -7.731eV) + -0.3149794E+00 ( -8.571eV) + -0.3997000E+00 ( -10.876eV) + + Total PSPW energy : -0.2085269554E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305952E+01 + main loop : 0.998352E+01 + epilogue : 0.369329E-01 + total : 0.130800E+02 + cputime/step: 0.161025E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.784662E-01 0.126558E-02 + dot products : 0.195724E+01 0.315684E-01 + geodesic : 0.172104E+01 0.277587E-01 + ffm_dgemm : 0.323658E+00 0.522029E-02 + fmf_dgemm : 0.140360E+01 0.226388E-01 + m_diagonalize : 0.323532E-01 0.521825E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.219428E+00 0.353916E-02 + local pseudopotentials : 0.574112E-03 0.925987E-05 + non-local pseudopotentials : 0.265522E+01 0.428262E-01 + hartree potentials : 0.102580E-01 0.165451E-03 + ion-ion interaction : 0.891768E+00 0.143834E-01 + structure factors : 0.746307E-01 0.120372E-02 + phase factors : 0.591278E-04 0.953674E-06 + masking and packing : 0.283327E+00 0.456980E-02 + queue fft : 0.294805E+01 0.475491E-01 + queue fft (serial) : 0.156792E+01 0.252891E-01 + queue fft (message passing): 0.112596E+01 0.181607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992435179684 48.00000000000000 7.5648203164746519E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.948 beta= 97.790 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133807 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235627E+03 -0.21908E-06 0.29078E-04 + 20 -0.2085235631E+03 -0.38127E-08 0.87592E-08 + 30 -0.2085235631E+03 -0.94330E-09 0.20387E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235631E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409488061E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610313952E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250363868E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018973064E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474708952E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444152931E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3281359527E+01 ( -0.68362E-01/electron) + V_Coul (planewave) : 0.9220627905E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788564096E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366126375E+00 + + orbital energies: + 0.7047129E+00 ( 19.176eV) + 0.6121083E+00 ( 16.656eV) + 0.5773745E+00 ( 15.711eV) + 0.5620953E+00 ( 15.296eV) + 0.5562286E+00 ( 15.136eV) + 0.5467929E+00 ( 14.879eV) + 0.5413978E+00 ( 14.732eV) + 0.5412606E+00 ( 14.729eV) + 0.5272767E+00 ( 14.348eV) + 0.5133237E+00 ( 13.968eV) + 0.5050052E+00 ( 13.742eV) + 0.4961279E+00 ( 13.500eV) + 0.4712753E+00 ( 12.824eV) + 0.4640454E+00 ( 12.627eV) + 0.4624681E+00 ( 12.584eV) + 0.4293058E+00 ( 11.682eV) + 0.4253096E+00 ( 11.573eV) + 0.4177991E+00 ( 11.369eV) + 0.4015570E+00 ( 10.927eV) + 0.3874100E+00 ( 10.542eV) + 0.3598210E+00 ( 9.791eV) + 0.3532572E+00 ( 9.613eV) + 0.3402929E+00 ( 9.260eV) + 0.3262766E+00 ( 8.879eV) + 0.3205023E+00 ( 8.721eV) + 0.3195131E+00 ( 8.694eV) + 0.3149493E+00 ( 8.570eV) + 0.2980470E+00 ( 8.110eV) + 0.2723328E+00 ( 7.411eV) + 0.2338594E+00 ( 6.364eV) + 0.2117070E+00 ( 5.761eV) + 0.2023399E+00 ( 5.506eV) + 0.1848435E+00 ( 5.030eV) + 0.1812642E+00 ( 4.932eV) + 0.1654822E+00 ( 4.503eV) + 0.1515723E+00 ( 4.125eV) + -0.5969641E-01 ( -1.624eV) + -0.9385072E-01 ( -2.554eV) + -0.1140075E+00 ( -3.102eV) + -0.1279520E+00 ( -3.482eV) + -0.1376113E+00 ( -3.745eV) + -0.1424461E+00 ( -3.876eV) + -0.1755138E+00 ( -4.776eV) + -0.2286385E+00 ( -6.222eV) + -0.2530038E+00 ( -6.885eV) + -0.2841841E+00 ( -7.733eV) + -0.3149027E+00 ( -8.569eV) + -0.3996879E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235631E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306468E+01 + main loop : 0.908887E+01 + epilogue : 0.372729E-01 + total : 0.121908E+02 + cputime/step: 0.151481E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.746605E-01 0.124434E-02 + dot products : 0.168132E+01 0.280220E-01 + geodesic : 0.159986E+01 0.266644E-01 + ffm_dgemm : 0.306844E+00 0.511406E-02 + fmf_dgemm : 0.129036E+01 0.215060E-01 + m_diagonalize : 0.305910E-01 0.509850E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212066E+00 0.353443E-02 + local pseudopotentials : 0.562906E-03 0.938177E-05 + non-local pseudopotentials : 0.224495E+01 0.374158E-01 + hartree potentials : 0.888133E-02 0.148022E-03 + ion-ion interaction : 0.887728E+00 0.147955E-01 + structure factors : 0.700753E-01 0.116792E-02 + phase factors : 0.669956E-04 0.111659E-05 + masking and packing : 0.273490E+00 0.455817E-02 + queue fft : 0.275705E+01 0.459509E-01 + queue fft (serial) : 0.152207E+01 0.253678E-01 + queue fft (message passing): 0.101055E+01 0.168424E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.948 beta= 97.790 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64133807 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235635E+03 -0.22264E-09 0.94312E-08 + 20 -0.2085235635E+03 -0.19850E-09 0.11909E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085235635E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409483148E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610316834E+02 ( 0.96048E+00/electron) + exc-corr energy : -0.5250365259E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018972331E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474709538E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444154368E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3281363085E+01 ( -0.68362E-01/electron) + V_Coul (planewave) : 0.9220633668E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788565910E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366130355E+00 + + orbital energies: + 0.7047135E+00 ( 19.176eV) + 0.6121078E+00 ( 16.656eV) + 0.5773742E+00 ( 15.711eV) + 0.5620944E+00 ( 15.295eV) + 0.5562278E+00 ( 15.136eV) + 0.5467923E+00 ( 14.879eV) + 0.5413980E+00 ( 14.732eV) + 0.5412599E+00 ( 14.729eV) + 0.5272758E+00 ( 14.348eV) + 0.5133225E+00 ( 13.968eV) + 0.5050034E+00 ( 13.742eV) + 0.4961269E+00 ( 13.500eV) + 0.4712751E+00 ( 12.824eV) + 0.4640445E+00 ( 12.627eV) + 0.4624672E+00 ( 12.584eV) + 0.4293045E+00 ( 11.682eV) + 0.4253103E+00 ( 11.573eV) + 0.4177984E+00 ( 11.369eV) + 0.4015564E+00 ( 10.927eV) + 0.3874098E+00 ( 10.542eV) + 0.3598208E+00 ( 9.791eV) + 0.3532557E+00 ( 9.613eV) + 0.3402938E+00 ( 9.260eV) + 0.3262761E+00 ( 8.878eV) + 0.3205019E+00 ( 8.721eV) + 0.3195115E+00 ( 8.694eV) + 0.3149485E+00 ( 8.570eV) + 0.2980468E+00 ( 8.110eV) + 0.2723329E+00 ( 7.411eV) + 0.2338596E+00 ( 6.364eV) + 0.2117075E+00 ( 5.761eV) + 0.2023396E+00 ( 5.506eV) + 0.1848428E+00 ( 5.030eV) + 0.1812644E+00 ( 4.932eV) + 0.1654819E+00 ( 4.503eV) + 0.1515719E+00 ( 4.125eV) + -0.5969716E-01 ( -1.624eV) + -0.9385150E-01 ( -2.554eV) + -0.1140066E+00 ( -3.102eV) + -0.1279531E+00 ( -3.482eV) + -0.1376114E+00 ( -3.745eV) + -0.1424462E+00 ( -3.876eV) + -0.1755167E+00 ( -4.776eV) + -0.2286402E+00 ( -6.222eV) + -0.2530036E+00 ( -6.885eV) + -0.2841850E+00 ( -7.733eV) + -0.3149032E+00 ( -8.569eV) + -0.3996882E+00 ( -10.876eV) + + Total PSPW energy : -0.2085235635E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305277E+01 + main loop : 0.440041E+01 + epilogue : 0.368299E-01 + total : 0.749002E+01 + cputime/step: 0.169247E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.341790E-01 0.131458E-02 + dot products : 0.814746E+00 0.313364E-01 + geodesic : 0.661380E+00 0.254377E-01 + ffm_dgemm : 0.131976E+00 0.507601E-02 + fmf_dgemm : 0.550485E+00 0.211725E-01 + m_diagonalize : 0.133941E-01 0.515158E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.917842E-01 0.353016E-02 + local pseudopotentials : 0.555992E-03 0.213843E-04 + non-local pseudopotentials : 0.114925E+01 0.442019E-01 + hartree potentials : 0.416851E-02 0.160327E-03 + ion-ion interaction : 0.591569E+00 0.227527E-01 + structure factors : 0.406814E-01 0.156467E-02 + phase factors : 0.669956E-04 0.257675E-05 + masking and packing : 0.125006E+00 0.480792E-02 + queue fft : 0.121283E+01 0.466472E-01 + queue fft (serial) : 0.651723E+00 0.250663E-01 + queue fft (message passing): 0.458320E+00 0.176277E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:39 2011 <<< +warning: line search wanted E= -208.527235 found E= -208.523838 Giving up search, set alpha= 0.01 + + -------- + Step 72 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99389686 5.47731232 3.02650017 + 2 Si 14.0000 4.39225707 6.28563409 6.60228007 + 3 Si 14.0000 1.98075687 10.00103852 3.34684140 + 4 Si 14.0000 3.40539706 1.76190790 6.28193884 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29299398 9.12891788 8.76229411 + 7 Mg 12.0000 4.09315995 2.63402853 0.86648614 + 8 O 8.0000 0.10876319 8.30350315 1.66710918 + 9 O 8.0000 5.27739075 3.45944327 7.96167106 + 10 O 8.0000 3.45954712 7.24717126 3.50106722 + 11 O 8.0000 1.92660682 4.51577515 6.12771302 + 12 O 8.0000 0.63440191 5.80531732 9.55644330 + 13 O 8.0000 4.75175202 5.95762909 0.07233694 + 14 O 8.0000 1.28069494 2.09505833 2.34440966 + 15 O 8.0000 4.10545899 9.66788809 7.28437058 + 16 O 8.0000 4.61453139 11.30414459 3.59017033 + 17 O 8.0000 0.77162255 0.45880183 6.03860992 + 18 O 8.0000 0.16250461 7.68518506 5.66417823 + 19 O 8.0000 5.22364932 4.07776136 3.96460201 + 20 H 1.0000 5.63258512 9.18127175 4.87529268 + 21 H 1.0000 -0.24643119 2.58167467 4.75348756 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + a= 6.719 b= 10.969 c= 9.745 + alpha= 85.953 beta= 97.788 gamma= 89.092 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.953 beta= 97.788 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132790 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270951E+03 -0.71435E-07 0.45597E-05 + 20 -0.2085270953E+03 -0.21736E-08 0.32295E-08 + 30 -0.2085270953E+03 -0.95508E-09 0.64331E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270953E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409446614E+02 ( 0.50197E+00/electron) + hartree energy : 0.4610781888E+02 ( 0.96058E+00/electron) + exc-corr energy : -0.5250438130E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018959936E+03 ( -0.96141E+01/ion) + + kinetic (planewave) : 0.1474825173E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444277826E+03 ( -0.30089E+01/electron) + V_nl (planewave) : -0.3289273971E+01 ( -0.68527E-01/electron) + V_Coul (planewave) : 0.9221563776E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788663236E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366283232E+00 + + orbital energies: + 0.7047167E+00 ( 19.176eV) + 0.6120485E+00 ( 16.655eV) + 0.5773638E+00 ( 15.711eV) + 0.5621079E+00 ( 15.296eV) + 0.5562781E+00 ( 15.137eV) + 0.5467614E+00 ( 14.878eV) + 0.5412748E+00 ( 14.729eV) + 0.5412714E+00 ( 14.729eV) + 0.5272877E+00 ( 14.348eV) + 0.5132507E+00 ( 13.966eV) + 0.5050656E+00 ( 13.744eV) + 0.4961296E+00 ( 13.500eV) + 0.4712990E+00 ( 12.825eV) + 0.4640563E+00 ( 12.628eV) + 0.4625084E+00 ( 12.586eV) + 0.4293441E+00 ( 11.683eV) + 0.4253433E+00 ( 11.574eV) + 0.4177128E+00 ( 11.367eV) + 0.4015666E+00 ( 10.927eV) + 0.3873406E+00 ( 10.540eV) + 0.3596130E+00 ( 9.786eV) + 0.3532569E+00 ( 9.613eV) + 0.3402963E+00 ( 9.260eV) + 0.3262613E+00 ( 8.878eV) + 0.3205363E+00 ( 8.722eV) + 0.3195388E+00 ( 8.695eV) + 0.3149316E+00 ( 8.570eV) + 0.2980829E+00 ( 8.111eV) + 0.2723401E+00 ( 7.411eV) + 0.2338008E+00 ( 6.362eV) + 0.2117125E+00 ( 5.761eV) + 0.2022964E+00 ( 5.505eV) + 0.1848079E+00 ( 5.029eV) + 0.1811961E+00 ( 4.931eV) + 0.1653797E+00 ( 4.500eV) + 0.1515766E+00 ( 4.125eV) + -0.5966945E-01 ( -1.624eV) + -0.9380023E-01 ( -2.552eV) + -0.1139629E+00 ( -3.101eV) + -0.1279208E+00 ( -3.481eV) + -0.1375666E+00 ( -3.743eV) + -0.1424147E+00 ( -3.875eV) + -0.1754614E+00 ( -4.775eV) + -0.2286174E+00 ( -6.221eV) + -0.2529988E+00 ( -6.885eV) + -0.2841388E+00 ( -7.732eV) + -0.3149022E+00 ( -8.569eV) + -0.3996682E+00 ( -10.876eV) + + Total PSPW energy : -0.2085270953E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00194 0.00231 0.00582 ) + 2 Si ( 0.00194 -0.00231 -0.00582 ) + 3 Si ( 0.00261 -0.00614 -0.00288 ) + 4 Si ( -0.00261 0.00614 0.00288 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00480 -0.00261 -0.00074 ) + 7 Mg ( 0.00480 0.00261 0.00074 ) + 8 O ( 0.00035 0.00800 -0.00505 ) + 9 O ( -0.00035 -0.00800 0.00505 ) + 10 O ( 0.00474 0.00743 -0.00424 ) + 11 O ( -0.00474 -0.00743 0.00424 ) + 12 O ( -0.00196 -0.00614 -0.00522 ) + 13 O ( 0.00196 0.00614 0.00522 ) + 14 O ( -0.00267 0.00016 -0.00263 ) + 15 O ( 0.00267 -0.00016 0.00263 ) + 16 O ( 0.00166 -0.01442 0.00456 ) + 17 O ( -0.00166 0.01442 -0.00456 ) + 18 O ( -0.00577 0.00048 -0.00928 ) + 19 O ( 0.00577 -0.00048 0.00928 ) + 20 H ( -0.00192 0.00195 0.00280 ) + 21 H ( 0.00192 -0.00195 -0.00280 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.390115E-01 + |F|/nion = 0.185769E-02 + max|Fatom|= 0.152183E-01 ( 0.783eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00690 -0.00933 0.01391 ) + ( -0.01745 0.00614 -0.01784 ) + ( 0.02028 -0.01597 0.00174 ) + =================================================== + |S| = 0.40718E-01 + pressure = 0.324E-03 au + = 0.954E-01 Mbar + = 0.954E+01 GPa + = 0.942E+05 atm + + + dE/da = -0.00718 + dE/db = 0.00614 + dE/dc = -0.00144 + dE/dalpha = 0.17683 + dE/dbeta = -0.13663 + dE/dgamma = 0.12651 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304423E+01 + main loop : 0.135396E+02 + epilogue : 0.380361E-01 + total : 0.166218E+02 + cputime/step: 0.237537E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.991843E-01 0.174007E-02 + dot products : 0.196966E+01 0.345554E-01 + geodesic : 0.157618E+01 0.276523E-01 + ffm_dgemm : 0.285724E+00 0.501270E-02 + fmf_dgemm : 0.122786E+01 0.215413E-01 + m_diagonalize : 0.287566E-01 0.504502E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201710E+00 0.353876E-02 + local pseudopotentials : 0.441885E-02 0.775237E-04 + non-local pseudopotentials : 0.259511E+01 0.455283E-01 + hartree potentials : 0.879645E-02 0.154324E-03 + ion-ion interaction : 0.184505E+01 0.323692E-01 + structure factors : 0.837727E-01 0.146970E-02 + phase factors : 0.619888E-04 0.108752E-05 + masking and packing : 0.272825E+00 0.478640E-02 + queue fft : 0.263406E+01 0.462116E-01 + queue fft (serial) : 0.143614E+01 0.251955E-01 + queue fft (message passing): 0.975632E+00 0.171163E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:55 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 72 -208.52709530 -4.6D-05 0.17683 0.05609 0.00002 0.00008 4779.9 + ok ok + + Forcing step in negative mode 1 eval=-2.9D+01 grad= 1.5D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958394440662 48.00000000000001 4.1605559337654086E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.725 0.118 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.376 0.804 9.613 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.010 0.573 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.963 c= 9.745 + alpha= 85.264 beta= 98.035 gamma= 88.992 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64282510 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084909540E+03 -0.90304E-03 0.17051E+00 + 20 -0.2084924602E+03 -0.10205E-04 0.34233E-04 + 30 -0.2084924818E+03 -0.33645E-06 0.69310E-06 + 40 -0.2084924826E+03 -0.11001E-07 0.18471E-07 + 50 -0.2084924826E+03 -0.95685E-09 0.32752E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:28:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084924826E+03 ( -0.99282E+01/ion) + total orbital energy: 0.2421348352E+02 ( 0.50445E+00/electron) + hartree energy : 0.4595054347E+02 ( 0.95730E+00/electron) + exc-corr energy : -0.5249786726E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2021349737E+03 ( -0.96255E+01/ion) + + kinetic (planewave) : 0.1474058498E+03 ( 0.30710E+01/electron) + V_local (planewave) : -0.1439817445E+03 ( -0.29996E+01/electron) + V_nl (planewave) : -0.3234290365E+01 ( -0.67381E-01/electron) + V_Coul (planewave) : 0.9190108693E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6787741829E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8357359389E+00 + + orbital energies: + 0.7014972E+00 ( 19.089eV) + 0.6037090E+00 ( 16.428eV) + 0.5798679E+00 ( 15.779eV) + 0.5645481E+00 ( 15.362eV) + 0.5631612E+00 ( 15.325eV) + 0.5468673E+00 ( 14.881eV) + 0.5468369E+00 ( 14.880eV) + 0.5410504E+00 ( 14.723eV) + 0.5312102E+00 ( 14.455eV) + 0.5164163E+00 ( 14.053eV) + 0.5014052E+00 ( 13.644eV) + 0.4921944E+00 ( 13.393eV) + 0.4720518E+00 ( 12.845eV) + 0.4697416E+00 ( 12.782eV) + 0.4602232E+00 ( 12.523eV) + 0.4364042E+00 ( 11.875eV) + 0.4252950E+00 ( 11.573eV) + 0.4193328E+00 ( 11.411eV) + 0.4005029E+00 ( 10.898eV) + 0.3962160E+00 ( 10.782eV) + 0.3630738E+00 ( 9.880eV) + 0.3541357E+00 ( 9.637eV) + 0.3407041E+00 ( 9.271eV) + 0.3268967E+00 ( 8.895eV) + 0.3211191E+00 ( 8.738eV) + 0.3174748E+00 ( 8.639eV) + 0.3168405E+00 ( 8.622eV) + 0.2982578E+00 ( 8.116eV) + 0.2745031E+00 ( 7.470eV) + 0.2347505E+00 ( 6.388eV) + 0.2108000E+00 ( 5.736eV) + 0.2070992E+00 ( 5.636eV) + 0.1833509E+00 ( 4.989eV) + 0.1797417E+00 ( 4.891eV) + 0.1678425E+00 ( 4.567eV) + 0.1578256E+00 ( 4.295eV) + -0.5200928E-01 ( -1.415eV) + -0.9534120E-01 ( -2.594eV) + -0.1154207E+00 ( -3.141eV) + -0.1328089E+00 ( -3.614eV) + -0.1372612E+00 ( -3.735eV) + -0.1450441E+00 ( -3.947eV) + -0.1726776E+00 ( -4.699eV) + -0.2224833E+00 ( -6.054eV) + -0.2512748E+00 ( -6.838eV) + -0.2855408E+00 ( -7.770eV) + -0.3089722E+00 ( -8.408eV) + -0.3973717E+00 ( -10.813eV) + + Total PSPW energy : -0.2084924826E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307512E+01 + main loop : 0.182632E+02 + epilogue : 0.392969E-01 + total : 0.213776E+02 + cputime/step: 0.170684E+00 ( 107 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.134657E+00 0.125848E-02 + dot products : 0.407040E+01 0.380411E-01 + geodesic : 0.348336E+01 0.325548E-01 + ffm_dgemm : 0.578768E+00 0.540904E-02 + fmf_dgemm : 0.247024E+01 0.230863E-01 + m_diagonalize : 0.565779E-01 0.528766E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.379325E+00 0.354509E-02 + local pseudopotentials : 0.575066E-03 0.537444E-05 + non-local pseudopotentials : 0.498680E+01 0.466056E-01 + hartree potentials : 0.176311E-01 0.164776E-03 + ion-ion interaction : 0.148796E+01 0.139062E-01 + structure factors : 0.131472E+00 0.122871E-02 + phase factors : 0.650883E-04 0.608302E-06 + masking and packing : 0.497120E+00 0.464598E-02 + queue fft : 0.519528E+01 0.485541E-01 + queue fft (serial) : 0.271744E+01 0.253966E-01 + queue fft (message passing): 0.202747E+01 0.189483E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:28:17 2011 <<< + Line search: + step= 1.00 grad=-1.1D-02 hess= 4.6D-02 energy= -208.492483 mode=bracket + new step= 0.12 predicted energy= -208.527788 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:28:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983310432567 48.00000000000000 1.6689567432592867E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.108 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.702 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.868 beta= 97.818 gamma= 89.079 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64150748 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:28:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085163226E+03 -0.69985E-03 0.13154E+00 + 20 -0.2085175027E+03 -0.78263E-05 0.27474E-04 + 30 -0.2085175193E+03 -0.25698E-06 0.49586E-06 + 40 -0.2085175200E+03 -0.82744E-08 0.14049E-07 + 50 -0.2085175200E+03 -0.74820E-09 0.23484E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:28:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085175200E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2410963233E+02 ( 0.50228E+00/electron) + hartree energy : 0.4607229287E+02 ( 0.95984E+00/electron) + exc-corr energy : -0.5250166727E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019361653E+03 ( -0.96160E+01/ion) + + kinetic (planewave) : 0.1474476587E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1443321669E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3267472022E+01 ( -0.68072E-01/electron) + V_Coul (planewave) : 0.9214458575E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6788297317E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8364868418E+00 + + orbital energies: + 0.7043775E+00 ( 19.167eV) + 0.6109060E+00 ( 16.624eV) + 0.5775360E+00 ( 15.716eV) + 0.5621027E+00 ( 15.296eV) + 0.5565489E+00 ( 15.145eV) + 0.5459836E+00 ( 14.857eV) + 0.5422214E+00 ( 14.755eV) + 0.5419041E+00 ( 14.746eV) + 0.5278967E+00 ( 14.365eV) + 0.5138630E+00 ( 13.983eV) + 0.5047115E+00 ( 13.734eV) + 0.4959122E+00 ( 13.495eV) + 0.4711103E+00 ( 12.820eV) + 0.4637325E+00 ( 12.619eV) + 0.4634289E+00 ( 12.611eV) + 0.4301210E+00 ( 11.704eV) + 0.4251031E+00 ( 11.568eV) + 0.4180815E+00 ( 11.377eV) + 0.4016119E+00 ( 10.929eV) + 0.3886368E+00 ( 10.575eV) + 0.3603088E+00 ( 9.805eV) + 0.3533608E+00 ( 9.616eV) + 0.3404364E+00 ( 9.264eV) + 0.3260161E+00 ( 8.871eV) + 0.3205142E+00 ( 8.722eV) + 0.3196753E+00 ( 8.699eV) + 0.3154179E+00 ( 8.583eV) + 0.2980796E+00 ( 8.111eV) + 0.2725161E+00 ( 7.416eV) + 0.2339343E+00 ( 6.366eV) + 0.2115453E+00 ( 5.756eV) + 0.2028277E+00 ( 5.519eV) + 0.1843712E+00 ( 5.017eV) + 0.1814969E+00 ( 4.939eV) + 0.1658856E+00 ( 4.514eV) + 0.1523203E+00 ( 4.145eV) + -0.5884918E-01 ( -1.601eV) + -0.9406760E-01 ( -2.560eV) + -0.1142481E+00 ( -3.109eV) + -0.1287186E+00 ( -3.503eV) + -0.1375964E+00 ( -3.744eV) + -0.1423689E+00 ( -3.874eV) + -0.1752740E+00 ( -4.769eV) + -0.2280643E+00 ( -6.206eV) + -0.2528386E+00 ( -6.880eV) + -0.2842509E+00 ( -7.735eV) + -0.3140742E+00 ( -8.546eV) + -0.3993290E+00 ( -10.866eV) + + Total PSPW energy : -0.2085175200E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307851E+01 + main loop : 0.178991E+02 + epilogue : 0.388379E-01 + total : 0.210165E+02 + cputime/step: 0.168860E+00 ( 106 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.133081E+00 0.125548E-02 + dot products : 0.392827E+01 0.370591E-01 + geodesic : 0.342263E+01 0.322889E-01 + ffm_dgemm : 0.568852E+00 0.536653E-02 + fmf_dgemm : 0.243834E+01 0.230032E-01 + m_diagonalize : 0.556438E-01 0.524941E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.374987E+00 0.353761E-02 + local pseudopotentials : 0.592232E-03 0.558709E-05 + non-local pseudopotentials : 0.481224E+01 0.453985E-01 + hartree potentials : 0.171170E-01 0.161481E-03 + ion-ion interaction : 0.148546E+01 0.140137E-01 + structure factors : 0.129859E+00 0.122509E-02 + phase factors : 0.689030E-04 0.650028E-06 + masking and packing : 0.489029E+00 0.461348E-02 + queue fft : 0.510090E+01 0.481217E-01 + queue fft (serial) : 0.269136E+01 0.253902E-01 + queue fft (message passing): 0.197217E+01 0.186053E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:28:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:28:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.333 0.691 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.932 beta= 97.795 gamma= 89.089 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64137268 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:28:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085238478E+03 -0.88696E-05 0.14506E-02 + 20 -0.2085238628E+03 -0.11041E-06 0.38281E-06 + 30 -0.2085238630E+03 -0.41270E-08 0.10184E-07 + 40 -0.2085238630E+03 -0.79416E-09 0.17467E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:28:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085238630E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409804670E+02 ( 0.50204E+00/electron) + hartree energy : 0.4609754420E+02 ( 0.96037E+00/electron) + exc-corr energy : -0.5250347531E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019063055E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1474698644E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444005483E+03 ( -0.30083E+01/electron) + V_nl (planewave) : -0.3280942417E+01 ( -0.68353E-01/electron) + V_Coul (planewave) : 0.9219508840E+02 ( 0.19207E+01/electron) + V_xc. (planewave) : -0.6788541532E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365900260E+00 + + orbital energies: + 0.7046287E+00 ( 19.174eV) + 0.6118495E+00 ( 16.649eV) + 0.5774257E+00 ( 15.713eV) + 0.5620556E+00 ( 15.294eV) + 0.5562843E+00 ( 15.137eV) + 0.5466098E+00 ( 14.874eV) + 0.5415182E+00 ( 14.736eV) + 0.5414040E+00 ( 14.732eV) + 0.5273819E+00 ( 14.351eV) + 0.5134387E+00 ( 13.971eV) + 0.5049448E+00 ( 13.740eV) + 0.4960787E+00 ( 13.499eV) + 0.4712468E+00 ( 12.823eV) + 0.4639923E+00 ( 12.626eV) + 0.4626614E+00 ( 12.590eV) + 0.4294667E+00 ( 11.686eV) + 0.4252752E+00 ( 11.572eV) + 0.4178444E+00 ( 11.370eV) + 0.4015489E+00 ( 10.927eV) + 0.3876299E+00 ( 10.548eV) + 0.3599104E+00 ( 9.794eV) + 0.3532579E+00 ( 9.613eV) + 0.3403165E+00 ( 9.261eV) + 0.3261975E+00 ( 8.876eV) + 0.3205012E+00 ( 8.721eV) + 0.3195668E+00 ( 8.696eV) + 0.3150353E+00 ( 8.573eV) + 0.2980606E+00 ( 8.111eV) + 0.2723582E+00 ( 7.411eV) + 0.2338980E+00 ( 6.365eV) + 0.2116803E+00 ( 5.760eV) + 0.2024561E+00 ( 5.509eV) + 0.1847472E+00 ( 5.027eV) + 0.1813261E+00 ( 4.934eV) + 0.1655612E+00 ( 4.505eV) + 0.1517639E+00 ( 4.130eV) + -0.5948497E-01 ( -1.619eV) + -0.9390722E-01 ( -2.555eV) + -0.1140418E+00 ( -3.103eV) + -0.1281157E+00 ( -3.486eV) + -0.1375859E+00 ( -3.744eV) + -0.1424096E+00 ( -3.875eV) + -0.1754351E+00 ( -4.774eV) + -0.2284996E+00 ( -6.218eV) + -0.2529542E+00 ( -6.883eV) + -0.2841790E+00 ( -7.733eV) + -0.3146961E+00 ( -8.563eV) + -0.3995903E+00 ( -10.873eV) + + Total PSPW energy : -0.2085238630E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306453E+01 + main loop : 0.132489E+02 + epilogue : 0.371730E-01 + total : 0.163506E+02 + cputime/step: 0.167707E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.100181E+00 0.126812E-02 + dot products : 0.277191E+01 0.350875E-01 + geodesic : 0.243125E+01 0.307753E-01 + ffm_dgemm : 0.427833E+00 0.541561E-02 + fmf_dgemm : 0.182503E+01 0.231017E-01 + m_diagonalize : 0.418680E-01 0.529974E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280051E+00 0.354496E-02 + local pseudopotentials : 0.579834E-03 0.733967E-05 + non-local pseudopotentials : 0.355654E+01 0.450195E-01 + hartree potentials : 0.127928E-01 0.161935E-03 + ion-ion interaction : 0.119051E+01 0.150697E-01 + structure factors : 0.992725E-01 0.125661E-02 + phase factors : 0.689030E-04 0.872189E-06 + masking and packing : 0.364137E+00 0.460933E-02 + queue fft : 0.377385E+01 0.477703E-01 + queue fft (serial) : 0.199411E+01 0.252419E-01 + queue fft (message passing): 0.145503E+01 0.184182E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:28:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:28:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.974 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128320 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:28:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085284088E+03 -0.42051E-05 0.64933E-03 + 20 -0.2085284158E+03 -0.46964E-07 0.15956E-06 + 30 -0.2085284159E+03 -0.18118E-08 0.30812E-08 + 40 -0.2085284159E+03 -0.87074E-09 0.47289E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085284159E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409075540E+02 ( 0.50189E+00/electron) + hartree energy : 0.4611607704E+02 ( 0.96075E+00/electron) + exc-corr energy : -0.5250482609E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018855039E+03 ( -0.96136E+01/ion) + + kinetic (planewave) : 0.1474887662E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444492507E+03 ( -0.30094E+01/electron) + V_nl (planewave) : -0.3293678580E+01 ( -0.68618E-01/electron) + V_Coul (planewave) : 0.9223215408E+02 ( 0.19215E+01/electron) + V_xc. (planewave) : -0.6788723565E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366604046E+00 + + orbital energies: + 0.7048145E+00 ( 19.179eV) + 0.6123611E+00 ( 16.663eV) + 0.5771921E+00 ( 15.706eV) + 0.5621559E+00 ( 15.297eV) + 0.5562259E+00 ( 15.136eV) + 0.5469745E+00 ( 14.884eV) + 0.5410797E+00 ( 14.724eV) + 0.5410442E+00 ( 14.723eV) + 0.5271473E+00 ( 14.345eV) + 0.5131324E+00 ( 13.963eV) + 0.5051533E+00 ( 13.746eV) + 0.4961985E+00 ( 13.502eV) + 0.4712878E+00 ( 12.824eV) + 0.4640897E+00 ( 12.629eV) + 0.4623108E+00 ( 12.580eV) + 0.4291539E+00 ( 11.678eV) + 0.4253680E+00 ( 11.575eV) + 0.4176414E+00 ( 11.365eV) + 0.4015878E+00 ( 10.928eV) + 0.3871140E+00 ( 10.534eV) + 0.3594897E+00 ( 9.782eV) + 0.3532555E+00 ( 9.613eV) + 0.3402763E+00 ( 9.259eV) + 0.3263265E+00 ( 8.880eV) + 0.3205462E+00 ( 8.723eV) + 0.3194847E+00 ( 8.694eV) + 0.3148131E+00 ( 8.567eV) + 0.2980864E+00 ( 8.111eV) + 0.2722727E+00 ( 7.409eV) + 0.2337569E+00 ( 6.361eV) + 0.2117223E+00 ( 5.761eV) + 0.2021682E+00 ( 5.501eV) + 0.1849141E+00 ( 5.032eV) + 0.1811348E+00 ( 4.929eV) + 0.1653081E+00 ( 4.498eV) + 0.1513753E+00 ( 4.119eV) + -0.5988040E-01 ( -1.629eV) + -0.9372094E-01 ( -2.550eV) + -0.1138992E+00 ( -3.099eV) + -0.1277303E+00 ( -3.476eV) + -0.1375720E+00 ( -3.744eV) + -0.1424427E+00 ( -3.876eV) + -0.1755245E+00 ( -4.776eV) + -0.2287574E+00 ( -6.225eV) + -0.2530481E+00 ( -6.886eV) + -0.2841247E+00 ( -7.731eV) + -0.3151215E+00 ( -8.575eV) + -0.3997642E+00 ( -10.878eV) + + Total PSPW energy : -0.2085284159E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306095E+01 + main loop : 0.126201E+02 + epilogue : 0.371289E-01 + total : 0.157182E+02 + cputime/step: 0.166054E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.961111E-01 0.126462E-02 + dot products : 0.254375E+01 0.334704E-01 + geodesic : 0.232526E+01 0.305955E-01 + ffm_dgemm : 0.396405E+00 0.521585E-02 + fmf_dgemm : 0.176359E+01 0.232051E-01 + m_diagonalize : 0.398085E-01 0.523796E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269074E+00 0.354045E-02 + local pseudopotentials : 0.581980E-03 0.765763E-05 + non-local pseudopotentials : 0.336536E+01 0.442810E-01 + hartree potentials : 0.121441E-01 0.159791E-03 + ion-ion interaction : 0.118925E+01 0.156481E-01 + structure factors : 0.965896E-01 0.127092E-02 + phase factors : 0.729561E-04 0.959948E-06 + masking and packing : 0.343807E+00 0.452378E-02 + queue fft : 0.360102E+01 0.473818E-01 + queue fft (serial) : 0.192101E+01 0.252764E-01 + queue fft (message passing): 0.136780E+01 0.179974E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.105 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.327 0.677 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 86.016 beta= 97.765 gamma= 89.101 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64119403 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085276176E+03 -0.33549E-05 0.64254E-03 + 20 -0.2085276232E+03 -0.37765E-07 0.12567E-06 + 30 -0.2085276233E+03 -0.12374E-08 0.22399E-08 + 40 -0.2085276233E+03 -0.75914E-09 0.55019E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085276233E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408379846E+02 ( 0.50175E+00/electron) + hartree energy : 0.4612995354E+02 ( 0.96104E+00/electron) + exc-corr energy : -0.5250510610E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018639944E+03 ( -0.96126E+01/ion) + + kinetic (planewave) : 0.1474907185E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444849575E+03 ( -0.30101E+01/electron) + V_nl (planewave) : -0.3294237233E+01 ( -0.68630E-01/electron) + V_Coul (planewave) : 0.9225990708E+02 ( 0.19221E+01/electron) + V_xc. (planewave) : -0.6788763235E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8367097353E+00 + + orbital energies: + 0.7049985E+00 ( 19.184eV) + 0.6129539E+00 ( 16.679eV) + 0.5770783E+00 ( 15.703eV) + 0.5622705E+00 ( 15.300eV) + 0.5561332E+00 ( 15.133eV) + 0.5473811E+00 ( 14.895eV) + 0.5407695E+00 ( 14.715eV) + 0.5407652E+00 ( 14.715eV) + 0.5269066E+00 ( 14.338eV) + 0.5128528E+00 ( 13.956eV) + 0.5052803E+00 ( 13.749eV) + 0.4962958E+00 ( 13.505eV) + 0.4713643E+00 ( 12.827eV) + 0.4641993E+00 ( 12.632eV) + 0.4618901E+00 ( 12.569eV) + 0.4288163E+00 ( 11.669eV) + 0.4254608E+00 ( 11.577eV) + 0.4175242E+00 ( 11.362eV) + 0.4015959E+00 ( 10.928eV) + 0.3866314E+00 ( 10.521eV) + 0.3592878E+00 ( 9.777eV) + 0.3532670E+00 ( 9.613eV) + 0.3402153E+00 ( 9.258eV) + 0.3265111E+00 ( 8.885eV) + 0.3205647E+00 ( 8.723eV) + 0.3193435E+00 ( 8.690eV) + 0.3146138E+00 ( 8.561eV) + 0.2980556E+00 ( 8.111eV) + 0.2722264E+00 ( 7.408eV) + 0.2336644E+00 ( 6.358eV) + 0.2117832E+00 ( 5.763eV) + 0.2019178E+00 ( 5.495eV) + 0.1851110E+00 ( 5.037eV) + 0.1809871E+00 ( 4.925eV) + 0.1651446E+00 ( 4.494eV) + 0.1509536E+00 ( 4.108eV) + -0.6033682E-01 ( -1.642eV) + -0.9359661E-01 ( -2.547eV) + -0.1138203E+00 ( -3.097eV) + -0.1273739E+00 ( -3.466eV) + -0.1376259E+00 ( -3.745eV) + -0.1425401E+00 ( -3.879eV) + -0.1756843E+00 ( -4.781eV) + -0.2290550E+00 ( -6.233eV) + -0.2531717E+00 ( -6.889eV) + -0.2841311E+00 ( -7.732eV) + -0.3155926E+00 ( -8.588eV) + -0.3999874E+00 ( -10.884eV) + + Total PSPW energy : -0.2085276233E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305967E+01 + main loop : 0.118298E+02 + epilogue : 0.378881E-01 + total : 0.149274E+02 + cputime/step: 0.159862E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.935233E-01 0.126383E-02 + dot products : 0.226915E+01 0.306643E-01 + geodesic : 0.219132E+01 0.296125E-01 + ffm_dgemm : 0.368927E+00 0.498551E-02 + fmf_dgemm : 0.164347E+01 0.222090E-01 + m_diagonalize : 0.365479E-01 0.493891E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261883E+00 0.353896E-02 + local pseudopotentials : 0.567913E-03 0.767450E-05 + non-local pseudopotentials : 0.301765E+01 0.407790E-01 + hartree potentials : 0.112374E-01 0.151857E-03 + ion-ion interaction : 0.118897E+01 0.160672E-01 + structure factors : 0.919216E-01 0.124218E-02 + phase factors : 0.629425E-04 0.850574E-06 + masking and packing : 0.328062E+00 0.443327E-02 + queue fft : 0.343410E+01 0.464067E-01 + queue fft (serial) : 0.187427E+01 0.253280E-01 + queue fft (message passing): 0.126760E+01 0.171298E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:25 2011 <<< +warning: line search wanted E= -208.527788 found E= -208.517520 Flipped sign to alpha=-0.03 + + -------- + Step 73 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99465202 5.47575009 3.02581552 + 2 Si 14.0000 4.39264291 6.28342339 6.60340925 + 3 Si 14.0000 1.98052354 10.00059753 3.34747045 + 4 Si 14.0000 3.40677138 1.75857595 6.28175432 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29507497 9.12615989 8.76307356 + 7 Mg 12.0000 4.09221996 2.63301359 0.86615120 + 8 O 8.0000 0.10907247 8.30260114 1.66725178 + 9 O 8.0000 5.27822246 3.45657234 7.96197299 + 10 O 8.0000 3.45912713 7.24517594 3.50295032 + 11 O 8.0000 1.92816780 4.51399754 6.12627445 + 12 O 8.0000 0.63605231 5.80255717 9.55698079 + 13 O 8.0000 4.75124262 5.95661631 0.07224398 + 14 O 8.0000 1.28118991 2.09295446 2.34674363 + 15 O 8.0000 4.10610502 9.66621902 7.28248114 + 16 O 8.0000 4.61436188 0.33603749 3.58875677 + 17 O 8.0000 0.77293305 11.42313599 6.04046800 + 18 O 8.0000 0.16417249 7.68185956 5.66650895 + 19 O 8.0000 5.22312244 4.07731392 3.96271582 + 20 H 1.0000 5.63454739 9.17475302 4.87602082 + 21 H 1.0000 -0.24725246 2.58442046 4.75320395 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.974 beta= 97.780 gamma= 89.095 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.974 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64128320 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085284103E+03 -0.33599E-05 0.64258E-03 + 20 -0.2085284159E+03 -0.37181E-07 0.12547E-06 + 30 -0.2085284159E+03 -0.10638E-08 0.21380E-08 + 40 -0.2085284159E+03 -0.78019E-09 0.49511E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085284159E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409073564E+02 ( 0.50189E+00/electron) + hartree energy : 0.4611605828E+02 ( 0.96075E+00/electron) + exc-corr energy : -0.5250482899E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018855039E+03 ( -0.96136E+01/ion) + + kinetic (planewave) : 0.1474888265E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444492077E+03 ( -0.30094E+01/electron) + V_nl (planewave) : -0.3293760130E+01 ( -0.68620E-01/electron) + V_Coul (planewave) : 0.9223211657E+02 ( 0.19215E+01/electron) + V_xc. (planewave) : -0.6788723956E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366606054E+00 + + orbital energies: + 0.7048172E+00 ( 19.179eV) + 0.6123612E+00 ( 16.663eV) + 0.5771918E+00 ( 15.706eV) + 0.5621562E+00 ( 15.297eV) + 0.5562264E+00 ( 15.136eV) + 0.5469749E+00 ( 14.884eV) + 0.5410799E+00 ( 14.724eV) + 0.5410440E+00 ( 14.723eV) + 0.5271468E+00 ( 14.345eV) + 0.5131321E+00 ( 13.963eV) + 0.5051530E+00 ( 13.746eV) + 0.4961985E+00 ( 13.502eV) + 0.4712878E+00 ( 12.824eV) + 0.4640893E+00 ( 12.629eV) + 0.4623103E+00 ( 12.580eV) + 0.4291535E+00 ( 11.678eV) + 0.4253674E+00 ( 11.575eV) + 0.4176413E+00 ( 11.365eV) + 0.4015882E+00 ( 10.928eV) + 0.3871135E+00 ( 10.534eV) + 0.3594893E+00 ( 9.782eV) + 0.3532551E+00 ( 9.613eV) + 0.3402761E+00 ( 9.259eV) + 0.3263268E+00 ( 8.880eV) + 0.3205457E+00 ( 8.723eV) + 0.3194843E+00 ( 8.694eV) + 0.3148128E+00 ( 8.567eV) + 0.2980863E+00 ( 8.111eV) + 0.2722726E+00 ( 7.409eV) + 0.2337571E+00 ( 6.361eV) + 0.2117217E+00 ( 5.761eV) + 0.2021673E+00 ( 5.501eV) + 0.1849141E+00 ( 5.032eV) + 0.1811340E+00 ( 4.929eV) + 0.1653071E+00 ( 4.498eV) + 0.1513742E+00 ( 4.119eV) + -0.5988120E-01 ( -1.629eV) + -0.9372040E-01 ( -2.550eV) + -0.1139000E+00 ( -3.099eV) + -0.1277297E+00 ( -3.476eV) + -0.1375728E+00 ( -3.744eV) + -0.1424425E+00 ( -3.876eV) + -0.1755252E+00 ( -4.776eV) + -0.2287577E+00 ( -6.225eV) + -0.2530481E+00 ( -6.886eV) + -0.2841255E+00 ( -7.732eV) + -0.3151221E+00 ( -8.575eV) + -0.3997650E+00 ( -10.878eV) + + Total PSPW energy : -0.2085284159E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00190 0.00250 0.00597 ) + 2 Si ( 0.00190 -0.00250 -0.00597 ) + 3 Si ( 0.00289 -0.00666 -0.00283 ) + 4 Si ( -0.00289 0.00666 0.00283 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00469 -0.00262 -0.00052 ) + 7 Mg ( 0.00469 0.00262 0.00052 ) + 8 O ( 0.00023 0.00524 -0.00363 ) + 9 O ( -0.00023 -0.00524 0.00363 ) + 10 O ( 0.00490 0.00633 -0.00343 ) + 11 O ( -0.00490 -0.00633 0.00343 ) + 12 O ( -0.00207 -0.00913 -0.00426 ) + 13 O ( 0.00207 0.00913 0.00426 ) + 14 O ( -0.00269 -0.00242 -0.00224 ) + 15 O ( 0.00269 0.00242 0.00224 ) + 16 O ( 0.00151 -0.01630 0.00525 ) + 17 O ( -0.00151 0.01630 -0.00525 ) + 18 O ( -0.00627 0.00441 -0.01200 ) + 19 O ( 0.00627 -0.00441 0.01200 ) + 20 H ( -0.00182 0.00166 0.00320 ) + 21 H ( 0.00182 -0.00166 -0.00320 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.421967E-01 + |F|/nion = 0.200937E-02 + max|Fatom|= 0.171912E-01 ( 0.884eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00675 -0.00925 0.01411 ) + ( -0.01724 0.00502 -0.01750 ) + ( 0.02059 -0.01568 0.00185 ) + =================================================== + |S| = 0.40394E-01 + pressure = 0.407E-04 au + = 0.120E-01 Mbar + = 0.120E+01 GPa + = 0.118E+05 atm + + + dE/da = -0.00702 + dE/db = 0.00502 + dE/dc = -0.00133 + dE/dalpha = 0.17358 + dE/dbeta = -0.13867 + dE/dgamma = 0.12522 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306161E+01 + main loop : 0.165501E+02 + epilogue : 0.364649E-01 + total : 0.196482E+02 + cputime/step: 0.229862E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.116802E+00 0.162224E-02 + dot products : 0.252672E+01 0.350933E-01 + geodesic : 0.208230E+01 0.289208E-01 + ffm_dgemm : 0.375459E+00 0.521471E-02 + fmf_dgemm : 0.167922E+01 0.233225E-01 + m_diagonalize : 0.375254E-01 0.521186E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255198E+00 0.354442E-02 + local pseudopotentials : 0.430822E-02 0.598364E-04 + non-local pseudopotentials : 0.351347E+01 0.487981E-01 + hartree potentials : 0.117073E-01 0.162601E-03 + ion-ion interaction : 0.214489E+01 0.297901E-01 + structure factors : 0.109902E+00 0.152642E-02 + phase factors : 0.731945E-04 0.101659E-05 + masking and packing : 0.339726E+00 0.471841E-02 + queue fft : 0.341000E+01 0.473612E-01 + queue fft (serial) : 0.181880E+01 0.252611E-01 + queue fft (message passing): 0.129419E+01 0.179748E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 73 -208.52841595 -1.3D-03 0.17880 0.05928 0.00014 0.00042 4889.0 + ok ok + + Forcing step in negative mode 1 eval=-3.5D+01 grad= 1.7D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99953606554759 47.99999999999999 4.6393445240511255E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.725 0.117 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.375 0.775 9.616 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.010 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.726 b= 10.963 c= 9.745 + alpha= 85.436 beta= 98.027 gamma= 89.002 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64266543 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084964781E+03 -0.27399E-03 0.46879E-01 + 20 -0.2084969284E+03 -0.26822E-05 0.97669E-05 + 30 -0.2084969335E+03 -0.64567E-07 0.14630E-06 + 40 -0.2084969337E+03 -0.30220E-08 0.40069E-08 + 50 -0.2084969337E+03 -0.92390E-09 0.61365E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084969337E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2418996387E+02 ( 0.50396E+00/electron) + hartree energy : 0.4593815307E+02 ( 0.95704E+00/electron) + exc-corr energy : -0.5249408001E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2021270689E+03 ( -0.96251E+01/ion) + + kinetic (planewave) : 0.1473750573E+03 ( 0.30703E+01/electron) + V_local (planewave) : -0.1439629116E+03 ( -0.29992E+01/electron) + V_nl (planewave) : -0.3226083674E+01 ( -0.67210E-01/electron) + V_Coul (planewave) : 0.9187630615E+02 ( 0.19141E+01/electron) + V_xc. (planewave) : -0.6787240435E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8358612081E+00 + + orbital energies: + 0.7031444E+00 ( 19.134eV) + 0.6084699E+00 ( 16.557eV) + 0.5772152E+00 ( 15.707eV) + 0.5619718E+00 ( 15.292eV) + 0.5587869E+00 ( 15.205eV) + 0.5444602E+00 ( 14.816eV) + 0.5443908E+00 ( 14.814eV) + 0.5434579E+00 ( 14.788eV) + 0.5306727E+00 ( 14.440eV) + 0.5142308E+00 ( 13.993eV) + 0.5040435E+00 ( 13.716eV) + 0.4949674E+00 ( 13.469eV) + 0.4718967E+00 ( 12.841eV) + 0.4678542E+00 ( 12.731eV) + 0.4627063E+00 ( 12.591eV) + 0.4333763E+00 ( 11.793eV) + 0.4263077E+00 ( 11.601eV) + 0.4201143E+00 ( 11.432eV) + 0.4005791E+00 ( 10.900eV) + 0.3924258E+00 ( 10.679eV) + 0.3628916E+00 ( 9.875eV) + 0.3536641E+00 ( 9.624eV) + 0.3411053E+00 ( 9.282eV) + 0.3260248E+00 ( 8.872eV) + 0.3213805E+00 ( 8.745eV) + 0.3186282E+00 ( 8.670eV) + 0.3163856E+00 ( 8.609eV) + 0.2987197E+00 ( 8.129eV) + 0.2736265E+00 ( 7.446eV) + 0.2334866E+00 ( 6.354eV) + 0.2116047E+00 ( 5.758eV) + 0.2049739E+00 ( 5.578eV) + 0.1825956E+00 ( 4.969eV) + 0.1820912E+00 ( 4.955eV) + 0.1681838E+00 ( 4.577eV) + 0.1564484E+00 ( 4.257eV) + -0.5519759E-01 ( -1.502eV) + -0.9461767E-01 ( -2.575eV) + -0.1151747E+00 ( -3.134eV) + -0.1310877E+00 ( -3.567eV) + -0.1368969E+00 ( -3.725eV) + -0.1434159E+00 ( -3.903eV) + -0.1732682E+00 ( -4.715eV) + -0.2249441E+00 ( -6.121eV) + -0.2532223E+00 ( -6.891eV) + -0.2822008E+00 ( -7.679eV) + -0.3103531E+00 ( -8.445eV) + -0.3975213E+00 ( -10.817eV) + + Total PSPW energy : -0.2084969337E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307187E+01 + main loop : 0.166310E+02 + epilogue : 0.383699E-01 + total : 0.197413E+02 + cputime/step: 0.163049E+00 ( 102 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.128499E+00 0.125979E-02 + dot products : 0.335874E+01 0.329288E-01 + geodesic : 0.304202E+01 0.298237E-01 + ffm_dgemm : 0.529799E+00 0.519411E-02 + fmf_dgemm : 0.227532E+01 0.223070E-01 + m_diagonalize : 0.526068E-01 0.515753E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.361502E+00 0.354414E-02 + local pseudopotentials : 0.604153E-03 0.592307E-05 + non-local pseudopotentials : 0.436068E+01 0.427518E-01 + hartree potentials : 0.169687E-01 0.166360E-03 + ion-ion interaction : 0.148649E+01 0.145734E-01 + structure factors : 0.123369E+00 0.120950E-02 + phase factors : 0.669956E-04 0.656820E-06 + masking and packing : 0.461397E+00 0.452350E-02 + queue fft : 0.488864E+01 0.479278E-01 + queue fft (serial) : 0.258463E+01 0.253395E-01 + queue fft (message passing): 0.187805E+01 0.184122E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:04 2011 <<< + Line search: + step= 1.00 grad=-7.9D-03 hess= 3.9D-02 energy= -208.496934 mode=bracket + new step= 0.10 predicted energy= -208.528813 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991479745004 47.99999999999999 8.5202549961138629E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.335 0.693 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.920 beta= 97.805 gamma= 89.085 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64141982 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235462E+03 -0.23288E-03 0.38011E-01 + 20 -0.2085239295E+03 -0.22976E-05 0.85003E-05 + 30 -0.2085239340E+03 -0.58863E-07 0.12539E-06 + 40 -0.2085239342E+03 -0.31385E-08 0.36541E-08 + 50 -0.2085239342E+03 -0.83027E-09 0.74721E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085239342E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410071859E+02 ( 0.50210E+00/electron) + hartree energy : 0.4609331838E+02 ( 0.96028E+00/electron) + exc-corr energy : -0.5250312855E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019131387E+03 ( -0.96149E+01/ion) + + kinetic (planewave) : 0.1474681537E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1443889401E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3280198788E+01 ( -0.68337E-01/electron) + V_Coul (planewave) : 0.9218663675E+02 ( 0.19206E+01/electron) + V_xc. (planewave) : -0.6788493291E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365700119E+00 + + orbital energies: + 0.7046576E+00 ( 19.175eV) + 0.6120232E+00 ( 16.654eV) + 0.5773002E+00 ( 15.709eV) + 0.5619803E+00 ( 15.292eV) + 0.5561803E+00 ( 15.135eV) + 0.5466588E+00 ( 14.875eV) + 0.5414965E+00 ( 14.735eV) + 0.5413620E+00 ( 14.731eV) + 0.5274908E+00 ( 14.354eV) + 0.5133143E+00 ( 13.968eV) + 0.5050238E+00 ( 13.743eV) + 0.4961628E+00 ( 13.501eV) + 0.4711728E+00 ( 12.821eV) + 0.4641641E+00 ( 12.631eV) + 0.4627756E+00 ( 12.593eV) + 0.4295084E+00 ( 11.688eV) + 0.4253905E+00 ( 11.576eV) + 0.4179387E+00 ( 11.373eV) + 0.4014882E+00 ( 10.925eV) + 0.3876086E+00 ( 10.547eV) + 0.3600212E+00 ( 9.797eV) + 0.3532332E+00 ( 9.612eV) + 0.3403787E+00 ( 9.262eV) + 0.3261768E+00 ( 8.876eV) + 0.3205821E+00 ( 8.724eV) + 0.3195355E+00 ( 8.695eV) + 0.3150062E+00 ( 8.572eV) + 0.2981120E+00 ( 8.112eV) + 0.2723634E+00 ( 7.411eV) + 0.2337928E+00 ( 6.362eV) + 0.2117341E+00 ( 5.762eV) + 0.2024592E+00 ( 5.509eV) + 0.1847321E+00 ( 5.027eV) + 0.1813258E+00 ( 4.934eV) + 0.1656669E+00 ( 4.508eV) + 0.1518781E+00 ( 4.133eV) + -0.5946116E-01 ( -1.618eV) + -0.9385984E-01 ( -2.554eV) + -0.1140490E+00 ( -3.103eV) + -0.1280964E+00 ( -3.486eV) + -0.1375359E+00 ( -3.743eV) + -0.1424380E+00 ( -3.876eV) + -0.1753407E+00 ( -4.771eV) + -0.2284485E+00 ( -6.216eV) + -0.2530694E+00 ( -6.886eV) + -0.2839134E+00 ( -7.726eV) + -0.3145996E+00 ( -8.561eV) + -0.3995242E+00 ( -10.872eV) + + Total PSPW energy : -0.2085239342E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307717E+01 + main loop : 0.165021E+02 + epilogue : 0.360389E-01 + total : 0.196153E+02 + cputime/step: 0.158674E+00 ( 104 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.129208E+00 0.124239E-02 + dot products : 0.327974E+01 0.315360E-01 + geodesic : 0.308639E+01 0.296768E-01 + ffm_dgemm : 0.536465E+00 0.515832E-02 + fmf_dgemm : 0.231032E+01 0.222146E-01 + m_diagonalize : 0.531020E-01 0.510596E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.368487E+00 0.354315E-02 + local pseudopotentials : 0.555038E-03 0.533691E-05 + non-local pseudopotentials : 0.424605E+01 0.408274E-01 + hartree potentials : 0.161836E-01 0.155612E-03 + ion-ion interaction : 0.148750E+01 0.143028E-01 + structure factors : 0.122402E+00 0.117695E-02 + phase factors : 0.648499E-04 0.623556E-06 + masking and packing : 0.460256E+00 0.442553E-02 + queue fft : 0.485432E+01 0.466761E-01 + queue fft (serial) : 0.261987E+01 0.251910E-01 + queue fft (message passing): 0.182487E+01 0.175468E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.960 beta= 97.786 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131731 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269318E+03 -0.19545E-05 0.27045E-03 + 20 -0.2085269350E+03 -0.19260E-07 0.64719E-07 + 30 -0.2085269351E+03 -0.69562E-09 0.98886E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269351E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409341209E+02 ( 0.50195E+00/electron) + hartree energy : 0.4611011158E+02 ( 0.96063E+00/electron) + exc-corr energy : -0.5250435833E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018924801E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474825069E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444335132E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289201884E+01 ( -0.68525E-01/electron) + V_Coul (planewave) : 0.9222022316E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788660286E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366354587E+00 + + orbital energies: + 0.7047696E+00 ( 19.178eV) + 0.6122389E+00 ( 16.660eV) + 0.5773039E+00 ( 15.709eV) + 0.5621132E+00 ( 15.296eV) + 0.5562251E+00 ( 15.136eV) + 0.5468741E+00 ( 14.881eV) + 0.5411940E+00 ( 14.727eV) + 0.5411888E+00 ( 14.727eV) + 0.5272542E+00 ( 14.347eV) + 0.5131517E+00 ( 13.964eV) + 0.5051200E+00 ( 13.745eV) + 0.4961783E+00 ( 13.502eV) + 0.4712964E+00 ( 12.825eV) + 0.4641314E+00 ( 12.630eV) + 0.4624311E+00 ( 12.583eV) + 0.4292680E+00 ( 11.681eV) + 0.4253934E+00 ( 11.576eV) + 0.4177090E+00 ( 11.367eV) + 0.4015554E+00 ( 10.927eV) + 0.3872130E+00 ( 10.537eV) + 0.3595895E+00 ( 9.785eV) + 0.3532531E+00 ( 9.613eV) + 0.3402970E+00 ( 9.260eV) + 0.3262993E+00 ( 8.879eV) + 0.3205611E+00 ( 8.723eV) + 0.3195003E+00 ( 8.694eV) + 0.3148750E+00 ( 8.568eV) + 0.2980885E+00 ( 8.111eV) + 0.2723288E+00 ( 7.411eV) + 0.2337528E+00 ( 6.361eV) + 0.2117405E+00 ( 5.762eV) + 0.2022337E+00 ( 5.503eV) + 0.1848559E+00 ( 5.030eV) + 0.1811593E+00 ( 4.930eV) + 0.1653664E+00 ( 4.500eV) + 0.1515001E+00 ( 4.123eV) + -0.5977869E-01 ( -1.627eV) + -0.9375747E-01 ( -2.551eV) + -0.1139447E+00 ( -3.101eV) + -0.1278259E+00 ( -3.478eV) + -0.1375670E+00 ( -3.743eV) + -0.1424422E+00 ( -3.876eV) + -0.1754782E+00 ( -4.775eV) + -0.2286811E+00 ( -6.223eV) + -0.2530578E+00 ( -6.886eV) + -0.2840719E+00 ( -7.730eV) + -0.3149940E+00 ( -8.571eV) + -0.3997060E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269351E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306510E+01 + main loop : 0.103689E+02 + epilogue : 0.371830E-01 + total : 0.134712E+02 + cputime/step: 0.159521E+00 ( 65 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.822759E-01 0.126578E-02 + dot products : 0.204749E+01 0.314999E-01 + geodesic : 0.194464E+01 0.299175E-01 + ffm_dgemm : 0.346521E+00 0.533110E-02 + fmf_dgemm : 0.148506E+01 0.228471E-01 + m_diagonalize : 0.353160E-01 0.543323E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.230129E+00 0.354045E-02 + local pseudopotentials : 0.571012E-03 0.878481E-05 + non-local pseudopotentials : 0.265132E+01 0.407895E-01 + hartree potentials : 0.105219E-01 0.161875E-03 + ion-ion interaction : 0.892185E+00 0.137259E-01 + structure factors : 0.750215E-01 0.115418E-02 + phase factors : 0.557899E-04 0.858307E-06 + masking and packing : 0.295646E+00 0.454840E-02 + queue fft : 0.305411E+01 0.469863E-01 + queue fft (serial) : 0.164137E+01 0.252519E-01 + queue fft (message passing): 0.115188E+01 0.177212E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.329 0.682 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.987 beta= 97.774 gamma= 89.097 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64124913 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085282127E+03 -0.85903E-06 0.11905E-03 + 20 -0.2085282141E+03 -0.79389E-08 0.29417E-07 + 30 -0.2085282141E+03 -0.69058E-09 0.33145E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085282141E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408835344E+02 ( 0.50184E+00/electron) + hartree energy : 0.4612055949E+02 ( 0.96084E+00/electron) + exc-corr energy : -0.5250498903E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018784828E+03 ( -0.96133E+01/ion) + + kinetic (planewave) : 0.1474897182E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444609763E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3294043661E+01 ( -0.68626E-01/electron) + V_Coul (planewave) : 0.9224111898E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788746384E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366777446E+00 + + orbital energies: + 0.7048535E+00 ( 19.180eV) + 0.6124656E+00 ( 16.666eV) + 0.5771947E+00 ( 15.706eV) + 0.5622012E+00 ( 15.298eV) + 0.5562256E+00 ( 15.136eV) + 0.5470628E+00 ( 14.886eV) + 0.5410134E+00 ( 14.722eV) + 0.5409793E+00 ( 14.721eV) + 0.5270601E+00 ( 14.342eV) + 0.5130947E+00 ( 13.962eV) + 0.5051673E+00 ( 13.746eV) + 0.4962029E+00 ( 13.502eV) + 0.4713283E+00 ( 12.826eV) + 0.4640723E+00 ( 12.628eV) + 0.4621767E+00 ( 12.577eV) + 0.4290565E+00 ( 11.675eV) + 0.4253618E+00 ( 11.575eV) + 0.4175892E+00 ( 11.363eV) + 0.4016057E+00 ( 10.928eV) + 0.3869988E+00 ( 10.531eV) + 0.3594118E+00 ( 9.780eV) + 0.3532640E+00 ( 9.613eV) + 0.3402458E+00 ( 9.259eV) + 0.3263774E+00 ( 8.881eV) + 0.3205299E+00 ( 8.722eV) + 0.3194579E+00 ( 8.693eV) + 0.3147720E+00 ( 8.565eV) + 0.2980661E+00 ( 8.111eV) + 0.2722595E+00 ( 7.409eV) + 0.2337612E+00 ( 6.361eV) + 0.2117236E+00 ( 5.761eV) + 0.2021044E+00 ( 5.500eV) + 0.1849686E+00 ( 5.033eV) + 0.1810986E+00 ( 4.928eV) + 0.1652409E+00 ( 4.496eV) + 0.1512411E+00 ( 4.116eV) + -0.6000110E-01 ( -1.633eV) + -0.9370180E-01 ( -2.550eV) + -0.1138780E+00 ( -3.099eV) + -0.1276458E+00 ( -3.473eV) + -0.1375973E+00 ( -3.744eV) + -0.1424581E+00 ( -3.877eV) + -0.1755888E+00 ( -4.778eV) + -0.2288452E+00 ( -6.227eV) + -0.2530496E+00 ( -6.886eV) + -0.2841919E+00 ( -7.733eV) + -0.3152632E+00 ( -8.579eV) + -0.3998359E+00 ( -10.880eV) + + Total PSPW energy : -0.2085282141E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306205E+01 + main loop : 0.943941E+01 + epilogue : 0.395520E-01 + total : 0.125410E+02 + cputime/step: 0.159990E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.746343E-01 0.126499E-02 + dot products : 0.180966E+01 0.306723E-01 + geodesic : 0.164577E+01 0.278944E-01 + ffm_dgemm : 0.312681E+00 0.529967E-02 + fmf_dgemm : 0.137533E+01 0.233107E-01 + m_diagonalize : 0.318568E-01 0.539945E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208508E+00 0.353404E-02 + local pseudopotentials : 0.618935E-03 0.104904E-04 + non-local pseudopotentials : 0.249381E+01 0.422679E-01 + hartree potentials : 0.948668E-02 0.160791E-03 + ion-ion interaction : 0.889943E+00 0.150838E-01 + structure factors : 0.723941E-01 0.122702E-02 + phase factors : 0.820160E-04 0.139010E-05 + masking and packing : 0.263410E+00 0.446458E-02 + queue fft : 0.273648E+01 0.463811E-01 + queue fft (serial) : 0.148141E+01 0.251087E-01 + queue fft (message passing): 0.101992E+01 0.172868E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995299441265 48.00000000000000 4.7005587347825895E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.960 beta= 97.786 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131731 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269344E+03 -0.67886E-06 0.11644E-03 + 20 -0.2085269355E+03 -0.62072E-08 0.22840E-07 + 30 -0.2085269355E+03 -0.74309E-09 0.21141E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269355E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409314211E+02 ( 0.50194E+00/electron) + hartree energy : 0.4610944639E+02 ( 0.96061E+00/electron) + exc-corr energy : -0.5250439305E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018928846E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474826662E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444325165E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289253981E+01 ( -0.68526E-01/electron) + V_Coul (planewave) : 0.9221889278E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788664639E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366374658E+00 + + orbital energies: + 0.7047889E+00 ( 19.178eV) + 0.6122370E+00 ( 16.660eV) + 0.5772991E+00 ( 15.709eV) + 0.5621029E+00 ( 15.296eV) + 0.5562200E+00 ( 15.136eV) + 0.5468816E+00 ( 14.882eV) + 0.5411840E+00 ( 14.726eV) + 0.5411826E+00 ( 14.726eV) + 0.5272471E+00 ( 14.347eV) + 0.5131455E+00 ( 13.964eV) + 0.5051174E+00 ( 13.745eV) + 0.4961763E+00 ( 13.502eV) + 0.4712996E+00 ( 12.825eV) + 0.4641248E+00 ( 12.630eV) + 0.4624266E+00 ( 12.583eV) + 0.4292674E+00 ( 11.681eV) + 0.4253899E+00 ( 11.576eV) + 0.4177136E+00 ( 11.367eV) + 0.4015466E+00 ( 10.927eV) + 0.3872144E+00 ( 10.537eV) + 0.3595894E+00 ( 9.785eV) + 0.3532496E+00 ( 9.612eV) + 0.3402988E+00 ( 9.260eV) + 0.3263014E+00 ( 8.879eV) + 0.3205578E+00 ( 8.723eV) + 0.3194957E+00 ( 8.694eV) + 0.3148675E+00 ( 8.568eV) + 0.2980829E+00 ( 8.111eV) + 0.2723257E+00 ( 7.410eV) + 0.2337525E+00 ( 6.361eV) + 0.2117373E+00 ( 5.762eV) + 0.2022295E+00 ( 5.503eV) + 0.1848527E+00 ( 5.030eV) + 0.1811543E+00 ( 4.929eV) + 0.1653627E+00 ( 4.500eV) + 0.1514934E+00 ( 4.122eV) + -0.5979339E-01 ( -1.627eV) + -0.9375508E-01 ( -2.551eV) + -0.1139448E+00 ( -3.101eV) + -0.1278214E+00 ( -3.478eV) + -0.1375689E+00 ( -3.743eV) + -0.1424461E+00 ( -3.876eV) + -0.1754839E+00 ( -4.775eV) + -0.2286854E+00 ( -6.223eV) + -0.2530621E+00 ( -6.886eV) + -0.2840743E+00 ( -7.730eV) + -0.3150006E+00 ( -8.572eV) + -0.3997097E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269355E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306475E+01 + main loop : 0.948630E+01 + epilogue : 0.377650E-01 + total : 0.125888E+02 + cputime/step: 0.163557E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.734692E-01 0.126671E-02 + dot products : 0.187826E+01 0.323838E-01 + geodesic : 0.157466E+01 0.271493E-01 + ffm_dgemm : 0.301569E+00 0.519947E-02 + fmf_dgemm : 0.130692E+01 0.225331E-01 + m_diagonalize : 0.303311E-01 0.522951E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204453E+00 0.352504E-02 + local pseudopotentials : 0.566006E-03 0.975872E-05 + non-local pseudopotentials : 0.258283E+01 0.445316E-01 + hartree potentials : 0.951934E-02 0.164127E-03 + ion-ion interaction : 0.887489E+00 0.153015E-01 + structure factors : 0.728991E-01 0.125688E-02 + phase factors : 0.629425E-04 0.108522E-05 + masking and packing : 0.268176E+00 0.462373E-02 + queue fft : 0.277230E+01 0.477983E-01 + queue fft (serial) : 0.146061E+01 0.251830E-01 + queue fft (message passing): 0.107042E+01 0.184555E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:02 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.960 beta= 97.786 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131731 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269362E+03 -0.57904E-08 0.12039E-05 + 20 -0.2085269363E+03 -0.66018E-09 0.21740E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269363E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409269917E+02 ( 0.50193E+00/electron) + hartree energy : 0.4610821697E+02 ( 0.96059E+00/electron) + exc-corr energy : -0.5250446996E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018936923E+03 ( -0.96140E+01/ion) + + kinetic (planewave) : 0.1474829766E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444306831E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3289284454E+01 ( -0.68527E-01/electron) + V_Coul (planewave) : 0.9221643395E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788674385E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366408129E+00 + + orbital energies: + 0.7048226E+00 ( 19.179eV) + 0.6122346E+00 ( 16.660eV) + 0.5772903E+00 ( 15.709eV) + 0.5620835E+00 ( 15.295eV) + 0.5562101E+00 ( 15.135eV) + 0.5468972E+00 ( 14.882eV) + 0.5411711E+00 ( 14.726eV) + 0.5411652E+00 ( 14.726eV) + 0.5272338E+00 ( 14.347eV) + 0.5131347E+00 ( 13.963eV) + 0.5051133E+00 ( 13.745eV) + 0.4961728E+00 ( 13.502eV) + 0.4713070E+00 ( 12.825eV) + 0.4641134E+00 ( 12.629eV) + 0.4624190E+00 ( 12.583eV) + 0.4292670E+00 ( 11.681eV) + 0.4253857E+00 ( 11.575eV) + 0.4177232E+00 ( 11.367eV) + 0.4015292E+00 ( 10.926eV) + 0.3872187E+00 ( 10.537eV) + 0.3595901E+00 ( 9.785eV) + 0.3532433E+00 ( 9.612eV) + 0.3403029E+00 ( 9.260eV) + 0.3263058E+00 ( 8.879eV) + 0.3205530E+00 ( 8.723eV) + 0.3194875E+00 ( 8.694eV) + 0.3148540E+00 ( 8.568eV) + 0.2980719E+00 ( 8.111eV) + 0.2723207E+00 ( 7.410eV) + 0.2337527E+00 ( 6.361eV) + 0.2117326E+00 ( 5.762eV) + 0.2022234E+00 ( 5.503eV) + 0.1848472E+00 ( 5.030eV) + 0.1811464E+00 ( 4.929eV) + 0.1653572E+00 ( 4.500eV) + 0.1514808E+00 ( 4.122eV) + -0.5982242E-01 ( -1.628eV) + -0.9374926E-01 ( -2.551eV) + -0.1139426E+00 ( -3.101eV) + -0.1278130E+00 ( -3.478eV) + -0.1375701E+00 ( -3.744eV) + -0.1424535E+00 ( -3.876eV) + -0.1754938E+00 ( -4.775eV) + -0.2286922E+00 ( -6.223eV) + -0.2530695E+00 ( -6.886eV) + -0.2840766E+00 ( -7.730eV) + -0.3150138E+00 ( -8.572eV) + -0.3997152E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269363E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224876E+00 + main loop : 0.566655E+01 + epilogue : 0.368521E-01 + total : 0.592828E+01 + cputime/step: 0.161901E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.450056E-01 0.128587E-02 + dot products : 0.107502E+01 0.307148E-01 + geodesic : 0.988590E+00 0.282454E-01 + ffm_dgemm : 0.179488E+00 0.512822E-02 + fmf_dgemm : 0.764723E+00 0.218492E-01 + m_diagonalize : 0.181797E-01 0.519419E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123474E+00 0.352783E-02 + local pseudopotentials : 0.619888E-03 0.177111E-04 + non-local pseudopotentials : 0.143853E+01 0.411007E-01 + hartree potentials : 0.550270E-02 0.157220E-03 + ion-ion interaction : 0.591370E+00 0.168963E-01 + structure factors : 0.451372E-01 0.128963E-02 + phase factors : 0.731945E-04 0.209127E-05 + masking and packing : 0.163347E+00 0.466706E-02 + queue fft : 0.163291E+01 0.466546E-01 + queue fft (serial) : 0.879950E+00 0.251414E-01 + queue fft (message passing): 0.613403E+00 0.175258E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:08 2011 <<< +warning: line search wanted E= -208.528813 found E= -208.523934 Giving up search, set alpha= 0.01 + + -------- + Step 74 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99437470 5.47618790 3.02605422 + 2 Si 14.0000 4.39246091 6.28419782 6.60301242 + 3 Si 14.0000 1.98056188 10.00077886 3.34725040 + 4 Si 14.0000 3.40627373 1.75960686 6.28181624 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29431159 9.12704141 8.76280844 + 7 Mg 12.0000 4.09252402 2.63334430 0.86625821 + 8 O 8.0000 0.10890873 8.30293798 1.66716200 + 9 O 8.0000 5.27792688 3.45744774 7.96190465 + 10 O 8.0000 3.45919264 7.24563508 3.50255400 + 11 O 8.0000 1.92764297 4.51475063 6.12651265 + 12 O 8.0000 0.63542336 5.80352915 9.55672498 + 13 O 8.0000 4.75141224 5.95685657 0.07234167 + 14 O 8.0000 1.28103851 2.09342548 2.34630218 + 15 O 8.0000 4.10579710 9.66696024 7.28276447 + 16 O 8.0000 4.61441094 11.30483019 3.58898796 + 17 O 8.0000 0.77242466 0.45555553 6.04007869 + 18 O 8.0000 0.16359437 7.68272594 5.66596089 + 19 O 8.0000 5.22324124 4.07765977 3.96310575 + 20 H 1.0000 5.63382854 9.17683704 4.87583705 + 21 H 1.0000 -0.24699294 2.58354867 4.75322959 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.685 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.967 beta= 97.783 gamma= 89.093 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.967 beta= 97.783 gamma= 89.093 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64130025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085268351E+03 -0.45149E-07 0.86151E-05 + 20 -0.2085268352E+03 -0.41423E-09 0.17397E-08 + 30 -0.2085268352E+03 -0.25604E-09 0.15320E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085268352E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2409219469E+02 ( 0.50192E+00/electron) + hartree energy : 0.4611230794E+02 ( 0.96067E+00/electron) + exc-corr energy : -0.5250443551E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018889976E+03 ( -0.96138E+01/ion) + + kinetic (planewave) : 0.1474829604E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444392832E+03 ( -0.30092E+01/electron) + V_nl (planewave) : -0.3289387190E+01 ( -0.68529E-01/electron) + V_Coul (planewave) : 0.9222461588E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788671117E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366442155E+00 + + orbital energies: + 0.7047900E+00 ( 19.178eV) + 0.6122905E+00 ( 16.661eV) + 0.5773052E+00 ( 15.709eV) + 0.5621348E+00 ( 15.297eV) + 0.5562242E+00 ( 15.136eV) + 0.5469179E+00 ( 14.883eV) + 0.5411611E+00 ( 14.726eV) + 0.5411558E+00 ( 14.726eV) + 0.5272107E+00 ( 14.346eV) + 0.5131325E+00 ( 13.963eV) + 0.5051274E+00 ( 13.745eV) + 0.4961810E+00 ( 13.502eV) + 0.4713151E+00 ( 12.825eV) + 0.4641239E+00 ( 12.630eV) + 0.4623638E+00 ( 12.582eV) + 0.4292188E+00 ( 11.680eV) + 0.4253892E+00 ( 11.576eV) + 0.4176832E+00 ( 11.366eV) + 0.4015648E+00 ( 10.927eV) + 0.3871547E+00 ( 10.535eV) + 0.3595502E+00 ( 9.784eV) + 0.3532571E+00 ( 9.613eV) + 0.3402818E+00 ( 9.260eV) + 0.3263241E+00 ( 8.880eV) + 0.3205527E+00 ( 8.723eV) + 0.3194875E+00 ( 8.694eV) + 0.3148540E+00 ( 8.568eV) + 0.2980785E+00 ( 8.111eV) + 0.2723218E+00 ( 7.410eV) + 0.2337549E+00 ( 6.361eV) + 0.2117407E+00 ( 5.762eV) + 0.2022011E+00 ( 5.502eV) + 0.1848833E+00 ( 5.031eV) + 0.1811407E+00 ( 4.929eV) + 0.1653327E+00 ( 4.499eV) + 0.1514332E+00 ( 4.121eV) + -0.5983895E-01 ( -1.628eV) + -0.9374834E-01 ( -2.551eV) + -0.1139346E+00 ( -3.100eV) + -0.1277834E+00 ( -3.477eV) + -0.1375802E+00 ( -3.744eV) + -0.1424493E+00 ( -3.876eV) + -0.1755107E+00 ( -4.776eV) + -0.2287259E+00 ( -6.224eV) + -0.2530587E+00 ( -6.886eV) + -0.2841057E+00 ( -7.731eV) + -0.3150640E+00 ( -8.573eV) + -0.3997419E+00 ( -10.878eV) + + Total PSPW energy : -0.2085268352E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00190 0.00242 0.00591 ) + 2 Si ( 0.00190 -0.00242 -0.00591 ) + 3 Si ( 0.00283 -0.00641 -0.00288 ) + 4 Si ( -0.00283 0.00641 0.00288 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00466 -0.00262 -0.00058 ) + 7 Mg ( 0.00466 0.00262 0.00058 ) + 8 O ( 0.00025 0.00812 -0.00513 ) + 9 O ( -0.00025 -0.00812 0.00513 ) + 10 O ( 0.00479 0.00864 -0.00457 ) + 11 O ( -0.00479 -0.00864 0.00457 ) + 12 O ( -0.00205 -0.00670 -0.00534 ) + 13 O ( 0.00205 0.00670 0.00534 ) + 14 O ( -0.00271 0.00080 -0.00371 ) + 15 O ( 0.00271 -0.00080 0.00371 ) + 16 O ( 0.00149 -0.01571 0.00503 ) + 17 O ( -0.00149 0.01571 -0.00503 ) + 18 O ( -0.00609 0.00104 -0.01012 ) + 19 O ( 0.00609 -0.00104 0.01012 ) + 20 H ( -0.00184 0.00198 0.00297 ) + 21 H ( 0.00184 -0.00198 -0.00297 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.417619E-01 + |F|/nion = 0.198866E-02 + max|Fatom|= 0.165641E-01 ( 0.852eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00695 -0.00931 0.01403 ) + ( -0.01746 0.00598 -0.01812 ) + ( 0.02049 -0.01623 0.00197 ) + =================================================== + |S| = 0.41086E-01 + pressure = 0.334E-03 au + = 0.983E-01 Mbar + = 0.983E+01 GPa + = 0.970E+05 atm + + + dE/da = -0.00723 + dE/db = 0.00598 + dE/dc = -0.00124 + dE/dalpha = 0.17970 + dE/dbeta = -0.13806 + dE/dgamma = 0.12668 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304613E+01 + main loop : 0.127857E+02 + epilogue : 0.358369E-01 + total : 0.158676E+02 + cputime/step: 0.260932E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.885003E-01 0.180613E-02 + dot products : 0.181554E+01 0.370518E-01 + geodesic : 0.142360E+01 0.290530E-01 + ffm_dgemm : 0.252742E+00 0.515800E-02 + fmf_dgemm : 0.108256E+01 0.220931E-01 + m_diagonalize : 0.259311E-01 0.529207E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173086E+00 0.353238E-02 + local pseudopotentials : 0.469255E-02 0.957664E-04 + non-local pseudopotentials : 0.244741E+01 0.499472E-01 + hartree potentials : 0.802970E-02 0.163871E-03 + ion-ion interaction : 0.184658E+01 0.376854E-01 + structure factors : 0.824358E-01 0.168236E-02 + phase factors : 0.617504E-04 0.126021E-05 + masking and packing : 0.241744E+00 0.493356E-02 + queue fft : 0.232140E+01 0.473755E-01 + queue fft (serial) : 0.123542E+01 0.252126E-01 + queue fft (message passing): 0.880620E+00 0.179718E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:24 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 74 -208.52683520 1.6D-03 0.17970 0.05920 0.00004 0.00013 4988.7 + ok ok + + Forcing step in negative mode 1 eval=-9.2D+01 grad= 1.8D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.8D+01 grad=-2.8D-01 step= 1.5D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979166621780 48.00000000000000 2.0833378220430632E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.113 0.000 > + a2=< 0.000 10.971 0.000 > + a3=< -1.356 0.728 9.622 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.010 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.971 c= 9.745 + alpha= 85.716 beta= 97.927 gamma= 89.040 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64165899 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085161308E+03 -0.67026E-04 0.12003E-01 + 20 -0.2085162473E+03 -0.90220E-06 0.28794E-05 + 30 -0.2085162494E+03 -0.33421E-07 0.65533E-07 + 40 -0.2085162495E+03 -0.90895E-09 0.17072E-08 + 50 -0.2085162495E+03 -0.61571E-09 0.24538E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085162495E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2410847257E+02 ( 0.50226E+00/electron) + hartree energy : 0.4606852005E+02 ( 0.95976E+00/electron) + exc-corr energy : -0.5250079715E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019372834E+03 ( -0.96161E+01/ion) + + kinetic (planewave) : 0.1474409254E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1443188171E+03 ( -0.30066E+01/electron) + V_nl (planewave) : -0.3268797296E+01 ( -0.68100E-01/electron) + V_Coul (planewave) : 0.9213704011E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788187853E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8364872406E+00 + + orbital energies: + 0.7034060E+00 ( 19.141eV) + 0.6095125E+00 ( 16.586eV) + 0.5776363E+00 ( 15.718eV) + 0.5624303E+00 ( 15.305eV) + 0.5572961E+00 ( 15.165eV) + 0.5452639E+00 ( 14.838eV) + 0.5427998E+00 ( 14.770eV) + 0.5422177E+00 ( 14.755eV) + 0.5283912E+00 ( 14.378eV) + 0.5147856E+00 ( 14.008eV) + 0.5044451E+00 ( 13.727eV) + 0.4953644E+00 ( 13.480eV) + 0.4708560E+00 ( 12.813eV) + 0.4636573E+00 ( 12.617eV) + 0.4630119E+00 ( 12.599eV) + 0.4302820E+00 ( 11.709eV) + 0.4244602E+00 ( 11.550eV) + 0.4182846E+00 ( 11.382eV) + 0.4019222E+00 ( 10.937eV) + 0.3892812E+00 ( 10.593eV) + 0.3603076E+00 ( 9.805eV) + 0.3532379E+00 ( 9.612eV) + 0.3403427E+00 ( 9.261eV) + 0.3262303E+00 ( 8.877eV) + 0.3201280E+00 ( 8.711eV) + 0.3196974E+00 ( 8.699eV) + 0.3158129E+00 ( 8.594eV) + 0.2981251E+00 ( 8.112eV) + 0.2725611E+00 ( 7.417eV) + 0.2341679E+00 ( 6.372eV) + 0.2112328E+00 ( 5.748eV) + 0.2031125E+00 ( 5.527eV) + 0.1840659E+00 ( 5.009eV) + 0.1818497E+00 ( 4.948eV) + 0.1654481E+00 ( 4.502eV) + 0.1524265E+00 ( 4.148eV) + -0.5804882E-01 ( -1.580eV) + -0.9402959E-01 ( -2.559eV) + -0.1146163E+00 ( -3.119eV) + -0.1289819E+00 ( -3.510eV) + -0.1378627E+00 ( -3.751eV) + -0.1424244E+00 ( -3.876eV) + -0.1757233E+00 ( -4.782eV) + -0.2275800E+00 ( -6.193eV) + -0.2523107E+00 ( -6.866eV) + -0.2853459E+00 ( -7.765eV) + -0.3135791E+00 ( -8.533eV) + -0.3993113E+00 ( -10.866eV) + + Total PSPW energy : -0.2085162495E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307712E+01 + main loop : 0.153200E+02 + epilogue : 0.382020E-01 + total : 0.184354E+02 + cputime/step: 0.162979E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117385E+00 0.124877E-02 + dot products : 0.307488E+01 0.327115E-01 + geodesic : 0.273007E+01 0.290433E-01 + ffm_dgemm : 0.489374E+00 0.520611E-02 + fmf_dgemm : 0.209847E+01 0.223241E-01 + m_diagonalize : 0.482175E-01 0.512953E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332583E+00 0.353812E-02 + local pseudopotentials : 0.648975E-03 0.690399E-05 + non-local pseudopotentials : 0.401123E+01 0.426727E-01 + hartree potentials : 0.148559E-01 0.158041E-03 + ion-ion interaction : 0.148669E+01 0.158159E-01 + structure factors : 0.119668E+00 0.127306E-02 + phase factors : 0.579357E-04 0.616337E-06 + masking and packing : 0.424258E+00 0.451339E-02 + queue fft : 0.445710E+01 0.474160E-01 + queue fft (serial) : 0.238573E+01 0.253801E-01 + queue fft (message passing): 0.169621E+01 0.180448E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:43 2011 <<< + Line search: + step= 0.50 grad=-7.0D-03 hess= 5.6D-02 energy= -208.516249 mode=bracket + new step= 0.06 predicted energy= -208.527054 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995919533841 48.00000000000000 4.0804661587401370E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.334 0.691 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.936 beta= 97.801 gamma= 89.087 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64134431 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085235850E+03 -0.53396E-04 0.92045E-02 + 20 -0.2085236775E+03 -0.71434E-06 0.23360E-05 + 30 -0.2085236792E+03 -0.26165E-07 0.51158E-07 + 40 -0.2085236792E+03 -0.69608E-09 0.13445E-08 + 50 -0.2085236792E+03 -0.36449E-09 0.18592E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236792E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409396337E+02 ( 0.50196E+00/electron) + hartree energy : 0.4610402690E+02 ( 0.96050E+00/electron) + exc-corr energy : -0.5250351008E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018955877E+03 ( -0.96141E+01/ion) + + kinetic (planewave) : 0.1474702225E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444171748E+03 ( -0.30087E+01/electron) + V_nl (planewave) : -0.3281656103E+01 ( -0.68368E-01/electron) + V_Coul (planewave) : 0.9220805379E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788548210E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366181121E+00 + + orbital energies: + 0.7046227E+00 ( 19.174eV) + 0.6120254E+00 ( 16.654eV) + 0.5773550E+00 ( 15.711eV) + 0.5621296E+00 ( 15.296eV) + 0.5562593E+00 ( 15.137eV) + 0.5467390E+00 ( 14.878eV) + 0.5414401E+00 ( 14.733eV) + 0.5412291E+00 ( 14.728eV) + 0.5273250E+00 ( 14.349eV) + 0.5133926E+00 ( 13.970eV) + 0.5049973E+00 ( 13.742eV) + 0.4960936E+00 ( 13.500eV) + 0.4712452E+00 ( 12.823eV) + 0.4639921E+00 ( 12.626eV) + 0.4624513E+00 ( 12.584eV) + 0.4292781E+00 ( 11.681eV) + 0.4252618E+00 ( 11.572eV) + 0.4178126E+00 ( 11.369eV) + 0.4015754E+00 ( 10.928eV) + 0.3874102E+00 ( 10.542eV) + 0.3598014E+00 ( 9.791eV) + 0.3532170E+00 ( 9.612eV) + 0.3402985E+00 ( 9.260eV) + 0.3263018E+00 ( 8.879eV) + 0.3204635E+00 ( 8.720eV) + 0.3195085E+00 ( 8.694eV) + 0.3149823E+00 ( 8.571eV) + 0.2980543E+00 ( 8.111eV) + 0.2723288E+00 ( 7.411eV) + 0.2338670E+00 ( 6.364eV) + 0.2116829E+00 ( 5.760eV) + 0.2023433E+00 ( 5.506eV) + 0.1848366E+00 ( 5.030eV) + 0.1812820E+00 ( 4.933eV) + 0.1654166E+00 ( 4.501eV) + 0.1515492E+00 ( 4.124eV) + -0.5964766E-01 ( -1.623eV) + -0.9382774E-01 ( -2.553eV) + -0.1140427E+00 ( -3.103eV) + -0.1279440E+00 ( -3.482eV) + -0.1376406E+00 ( -3.745eV) + -0.1424543E+00 ( -3.876eV) + -0.1755745E+00 ( -4.778eV) + -0.2286187E+00 ( -6.221eV) + -0.2529702E+00 ( -6.884eV) + -0.2842759E+00 ( -7.736eV) + -0.3148904E+00 ( -8.569eV) + -0.3997006E+00 ( -10.876eV) + + Total PSPW energy : -0.2085236792E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307270E+01 + main loop : 0.155877E+02 + epilogue : 0.376470E-01 + total : 0.186980E+02 + cputime/step: 0.164081E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119253E+00 0.125529E-02 + dot products : 0.312020E+01 0.328443E-01 + geodesic : 0.277889E+01 0.292515E-01 + ffm_dgemm : 0.491561E+00 0.517433E-02 + fmf_dgemm : 0.213689E+01 0.224935E-01 + m_diagonalize : 0.488608E-01 0.514324E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336459E+00 0.354167E-02 + local pseudopotentials : 0.578165E-03 0.608595E-05 + non-local pseudopotentials : 0.413745E+01 0.435521E-01 + hartree potentials : 0.153692E-01 0.161781E-03 + ion-ion interaction : 0.148593E+01 0.156414E-01 + structure factors : 0.120382E+00 0.126718E-02 + phase factors : 0.658035E-04 0.692669E-06 + masking and packing : 0.427872E+00 0.450392E-02 + queue fft : 0.450865E+01 0.474594E-01 + queue fft (serial) : 0.238802E+01 0.251370E-01 + queue fft (message passing): 0.173260E+01 0.182379E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.959 beta= 97.788 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131125 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269421E+03 -0.79872E-06 0.10912E-03 + 20 -0.2085269434E+03 -0.11237E-07 0.32849E-07 + 30 -0.2085269435E+03 -0.78197E-09 0.80178E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269435E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409260381E+02 ( 0.50193E+00/electron) + hartree energy : 0.4611115064E+02 ( 0.96065E+00/electron) + exc-corr energy : -0.5250439788E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018906602E+03 ( -0.96138E+01/ion) + + kinetic (planewave) : 0.1474827192E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444362929E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3289462310E+01 ( -0.68530E-01/electron) + V_Coul (planewave) : 0.9222230129E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788666147E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366411744E+00 + + orbital energies: + 0.7047469E+00 ( 19.177eV) + 0.6122014E+00 ( 16.659eV) + 0.5773166E+00 ( 15.710eV) + 0.5621349E+00 ( 15.297eV) + 0.5562460E+00 ( 15.136eV) + 0.5468610E+00 ( 14.881eV) + 0.5412042E+00 ( 14.727eV) + 0.5411801E+00 ( 14.726eV) + 0.5272458E+00 ( 14.347eV) + 0.5131847E+00 ( 13.965eV) + 0.5051073E+00 ( 13.745eV) + 0.4961580E+00 ( 13.501eV) + 0.4713028E+00 ( 12.825eV) + 0.4640912E+00 ( 12.629eV) + 0.4624000E+00 ( 12.583eV) + 0.4292471E+00 ( 11.680eV) + 0.4253639E+00 ( 11.575eV) + 0.4176960E+00 ( 11.366eV) + 0.4015697E+00 ( 10.927eV) + 0.3872067E+00 ( 10.537eV) + 0.3595636E+00 ( 9.784eV) + 0.3532457E+00 ( 9.612eV) + 0.3402883E+00 ( 9.260eV) + 0.3263134E+00 ( 8.880eV) + 0.3205371E+00 ( 8.722eV) + 0.3195009E+00 ( 8.694eV) + 0.3148842E+00 ( 8.569eV) + 0.2980816E+00 ( 8.111eV) + 0.2723254E+00 ( 7.410eV) + 0.2337695E+00 ( 6.361eV) + 0.2117271E+00 ( 5.761eV) + 0.2022284E+00 ( 5.503eV) + 0.1848604E+00 ( 5.030eV) + 0.1811621E+00 ( 4.930eV) + 0.1653283E+00 ( 4.499eV) + 0.1514682E+00 ( 4.122eV) + -0.5977959E-01 ( -1.627eV) + -0.9375683E-01 ( -2.551eV) + -0.1139516E+00 ( -3.101eV) + -0.1278198E+00 ( -3.478eV) + -0.1375840E+00 ( -3.744eV) + -0.1424422E+00 ( -3.876eV) + -0.1755126E+00 ( -4.776eV) + -0.2286901E+00 ( -6.223eV) + -0.2530327E+00 ( -6.885eV) + -0.2841386E+00 ( -7.732eV) + -0.3150144E+00 ( -8.572eV) + -0.3997241E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269435E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306041E+01 + main loop : 0.101286E+02 + epilogue : 0.404060E-01 + total : 0.132295E+02 + cputime/step: 0.146792E+00 ( 69 evalulations, 30 linesearches) + + +Time spent doing total step + FFTs : 0.855842E-01 0.124035E-02 + dot products : 0.184927E+01 0.268010E-01 + geodesic : 0.188429E+01 0.273086E-01 + ffm_dgemm : 0.351264E+00 0.509079E-02 + fmf_dgemm : 0.149535E+01 0.216717E-01 + m_diagonalize : 0.353687E-01 0.512590E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.244633E+00 0.354541E-02 + local pseudopotentials : 0.576019E-03 0.834811E-05 + non-local pseudopotentials : 0.242329E+01 0.351201E-01 + hartree potentials : 0.103374E-01 0.149817E-03 + ion-ion interaction : 0.893672E+00 0.129518E-01 + structure factors : 0.727687E-01 0.105462E-02 + phase factors : 0.600815E-04 0.870746E-06 + masking and packing : 0.302394E+00 0.438252E-02 + queue fft : 0.312507E+01 0.452909E-01 + queue fft (serial) : 0.174211E+01 0.252480E-01 + queue fft (message passing): 0.112563E+01 0.163135E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:14 2011 <<< +warning: line search wanted E= -208.527054 found E= -208.523679 Backtracked to alpha= 0.02 + + -------- + Step 75 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99405982 5.47687967 3.02612409 + 2 Si 14.0000 4.39205273 6.28511328 6.60273779 + 3 Si 14.0000 1.98044584 10.00122996 3.34707519 + 4 Si 14.0000 3.40566671 1.76076299 6.28178669 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29336893 9.12828223 8.76257978 + 7 Mg 12.0000 4.09274362 2.63371072 0.86628210 + 8 O 8.0000 0.10872013 8.30334395 1.66710898 + 9 O 8.0000 5.27739242 3.45864900 7.96175290 + 10 O 8.0000 3.45906709 7.24663417 3.50205057 + 11 O 8.0000 1.92704546 4.51535878 6.12681131 + 12 O 8.0000 0.63461814 5.80472323 9.55645095 + 13 O 8.0000 4.75149441 5.95726972 0.07241093 + 14 O 8.0000 1.28079294 2.09429041 2.34574327 + 15 O 8.0000 4.10531961 9.66770254 7.28311861 + 16 O 8.0000 4.61425363 11.30498704 3.58930298 + 17 O 8.0000 0.77185892 0.45700591 6.03955890 + 18 O 8.0000 0.16294478 7.68389133 5.66526723 + 19 O 8.0000 5.22316777 4.07810162 3.96359464 + 20 H 1.0000 5.63334016 9.17857318 4.87561171 + 21 H 1.0000 -0.24722761 2.58341977 4.75325017 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.959 beta= 97.788 gamma= 89.092 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:14 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.959 beta= 97.788 gamma= 89.092 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64131125 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085269435E+03 -0.34774E-09 0.36396E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085269435E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409260398E+02 ( 0.50193E+00/electron) + hartree energy : 0.4611115083E+02 ( 0.96065E+00/electron) + exc-corr energy : -0.5250439791E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018906602E+03 ( -0.96138E+01/ion) + + kinetic (planewave) : 0.1474827201E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444362936E+03 ( -0.30091E+01/electron) + V_nl (planewave) : -0.3289462660E+01 ( -0.68530E-01/electron) + V_Coul (planewave) : 0.9222230166E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788666151E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366411742E+00 + + orbital energies: + 0.7047469E+00 ( 19.177eV) + 0.6122014E+00 ( 16.659eV) + 0.5773165E+00 ( 15.710eV) + 0.5621349E+00 ( 15.297eV) + 0.5562461E+00 ( 15.136eV) + 0.5468611E+00 ( 14.881eV) + 0.5412042E+00 ( 14.727eV) + 0.5411801E+00 ( 14.726eV) + 0.5272458E+00 ( 14.347eV) + 0.5131846E+00 ( 13.965eV) + 0.5051073E+00 ( 13.745eV) + 0.4961580E+00 ( 13.501eV) + 0.4713028E+00 ( 12.825eV) + 0.4640912E+00 ( 12.629eV) + 0.4624000E+00 ( 12.583eV) + 0.4292471E+00 ( 11.680eV) + 0.4253638E+00 ( 11.575eV) + 0.4176960E+00 ( 11.366eV) + 0.4015697E+00 ( 10.927eV) + 0.3872067E+00 ( 10.537eV) + 0.3595636E+00 ( 9.784eV) + 0.3532457E+00 ( 9.612eV) + 0.3402883E+00 ( 9.260eV) + 0.3263134E+00 ( 8.880eV) + 0.3205371E+00 ( 8.722eV) + 0.3195009E+00 ( 8.694eV) + 0.3148842E+00 ( 8.569eV) + 0.2980816E+00 ( 8.111eV) + 0.2723254E+00 ( 7.410eV) + 0.2337695E+00 ( 6.361eV) + 0.2117271E+00 ( 5.761eV) + 0.2022284E+00 ( 5.503eV) + 0.1848604E+00 ( 5.030eV) + 0.1811621E+00 ( 4.930eV) + 0.1653283E+00 ( 4.499eV) + 0.1514682E+00 ( 4.122eV) + -0.5977958E-01 ( -1.627eV) + -0.9375683E-01 ( -2.551eV) + -0.1139516E+00 ( -3.101eV) + -0.1278197E+00 ( -3.478eV) + -0.1375840E+00 ( -3.744eV) + -0.1424421E+00 ( -3.876eV) + -0.1755126E+00 ( -4.776eV) + -0.2286901E+00 ( -6.223eV) + -0.2530327E+00 ( -6.885eV) + -0.2841386E+00 ( -7.732eV) + -0.3150144E+00 ( -8.572eV) + -0.3997241E+00 ( -10.877eV) + + Total PSPW energy : -0.2085269435E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00192 0.00235 0.00588 ) + 2 Si ( 0.00192 -0.00235 -0.00588 ) + 3 Si ( 0.00274 -0.00629 -0.00284 ) + 4 Si ( -0.00274 0.00629 0.00284 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00468 -0.00260 -0.00066 ) + 7 Mg ( 0.00468 0.00260 0.00066 ) + 8 O ( 0.00029 0.00805 -0.00510 ) + 9 O ( -0.00029 -0.00805 0.00510 ) + 10 O ( 0.00477 0.00809 -0.00446 ) + 11 O ( -0.00477 -0.00809 0.00446 ) + 12 O ( -0.00203 -0.00649 -0.00524 ) + 13 O ( 0.00203 0.00649 0.00524 ) + 14 O ( -0.00268 0.00053 -0.00342 ) + 15 O ( 0.00268 -0.00053 0.00342 ) + 16 O ( 0.00158 -0.01524 0.00489 ) + 17 O ( -0.00158 0.01524 -0.00489 ) + 18 O ( -0.00599 0.00086 -0.00981 ) + 19 O ( 0.00599 -0.00086 0.00981 ) + 20 H ( -0.00187 0.00199 0.00291 ) + 21 H ( 0.00187 -0.00199 -0.00291 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.406790E-01 + |F|/nion = 0.193709E-02 + max|Fatom|= 0.160852E-01 ( 0.827eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00688 -0.00927 0.01390 ) + ( -0.01738 0.00603 -0.01792 ) + ( 0.02030 -0.01605 0.00187 ) + =================================================== + |S| = 0.40737E-01 + pressure = 0.338E-03 au + = 0.995E-01 Mbar + = 0.995E+01 GPa + = 0.982E+05 atm + + + dE/da = -0.00716 + dE/db = 0.00603 + dE/dc = -0.00132 + dE/dalpha = 0.17768 + dE/dbeta = -0.13674 + dE/dgamma = 0.12607 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.228376E+00 + main loop : 0.558285E+01 + epilogue : 0.375309E-01 + total : 0.584875E+01 + cputime/step: 0.139571E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336266E-01 0.840664E-02 + dot products : 0.374967E+00 0.937418E-01 + geodesic : 0.441797E-01 0.110449E-01 + ffm_dgemm : 0.130970E-01 0.327426E-02 + fmf_dgemm : 0.406227E-01 0.101557E-01 + m_diagonalize : 0.242710E-02 0.606775E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141609E-01 0.354022E-02 + local pseudopotentials : 0.435376E-02 0.108844E-02 + non-local pseudopotentials : 0.581495E+00 0.145374E+00 + hartree potentials : 0.653267E-03 0.163317E-03 + ion-ion interaction : 0.124922E+01 0.312304E+00 + structure factors : 0.309532E-01 0.773829E-02 + phase factors : 0.598431E-04 0.149608E-04 + masking and packing : 0.440660E-01 0.110165E-01 + queue fft : 0.177994E+00 0.444986E-01 + queue fft (serial) : 0.101024E+00 0.252560E-01 + queue fft (message passing): 0.625875E-01 0.156469E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 75 -208.52694346 -1.1D-04 0.17768 0.05787 0.00004 0.00014 5045.0 + ok ok + + Forcing step in negative mode 1 eval=-2.6D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958367763053 48.00000000000000 4.1632236946753665E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.117 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.376 0.791 9.615 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.010 0.573 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.959 c= 9.745 + alpha= 85.344 beta= 98.036 gamma= 89.000 + omega= 708.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64280043 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084922875E+03 -0.51550E-03 0.92257E-01 + 20 -0.2084931139E+03 -0.46963E-05 0.17857E-04 + 30 -0.2084931224E+03 -0.92273E-07 0.19840E-06 + 40 -0.2084931227E+03 -0.61804E-08 0.49873E-08 + 50 -0.2084931227E+03 -0.94110E-09 0.21191E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084931227E+03 ( -0.99282E+01/ion) + total orbital energy: 0.2424602169E+02 ( 0.50513E+00/electron) + hartree energy : 0.4588264907E+02 ( 0.95589E+00/electron) + exc-corr energy : -0.5249557768E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2022349761E+03 ( -0.96302E+01/ion) + + kinetic (planewave) : 0.1473813263E+03 ( 0.30704E+01/electron) + V_local (planewave) : -0.1438080174E+03 ( -0.29960E+01/electron) + V_nl (planewave) : -0.3218526969E+01 ( -0.67053E-01/electron) + V_Coul (planewave) : 0.9176529814E+02 ( 0.19118E+01/electron) + V_xc. (planewave) : -0.6787405842E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8354878308E+00 + + orbital energies: + 0.7028927E+00 ( 19.127eV) + 0.6074538E+00 ( 16.530eV) + 0.5773009E+00 ( 15.709eV) + 0.5622437E+00 ( 15.300eV) + 0.5597203E+00 ( 15.231eV) + 0.5459137E+00 ( 14.855eV) + 0.5456591E+00 ( 14.848eV) + 0.5417385E+00 ( 14.742eV) + 0.5327370E+00 ( 14.497eV) + 0.5140437E+00 ( 13.988eV) + 0.5041757E+00 ( 13.719eV) + 0.4952208E+00 ( 13.476eV) + 0.4739634E+00 ( 12.897eV) + 0.4704810E+00 ( 12.803eV) + 0.4614331E+00 ( 12.556eV) + 0.4348282E+00 ( 11.832eV) + 0.4267847E+00 ( 11.613eV) + 0.4205755E+00 ( 11.445eV) + 0.3999172E+00 ( 10.882eV) + 0.3947272E+00 ( 10.741eV) + 0.3644116E+00 ( 9.916eV) + 0.3543597E+00 ( 9.643eV) + 0.3418473E+00 ( 9.302eV) + 0.3267084E+00 ( 8.890eV) + 0.3222378E+00 ( 8.769eV) + 0.3172674E+00 ( 8.633eV) + 0.3168148E+00 ( 8.621eV) + 0.2997781E+00 ( 8.157eV) + 0.2742119E+00 ( 7.462eV) + 0.2331411E+00 ( 6.344eV) + 0.2116720E+00 ( 5.760eV) + 0.2062667E+00 ( 5.613eV) + 0.1830445E+00 ( 4.981eV) + 0.1804787E+00 ( 4.911eV) + 0.1693226E+00 ( 4.608eV) + 0.1589404E+00 ( 4.325eV) + -0.5204572E-01 ( -1.416eV) + -0.9458031E-01 ( -2.574eV) + -0.1155387E+00 ( -3.144eV) + -0.1312415E+00 ( -3.571eV) + -0.1364821E+00 ( -3.714eV) + -0.1447549E+00 ( -3.939eV) + -0.1719106E+00 ( -4.678eV) + -0.2228774E+00 ( -6.065eV) + -0.2534678E+00 ( -6.897eV) + -0.2812277E+00 ( -7.653eV) + -0.3084498E+00 ( -8.393eV) + -0.3967256E+00 ( -10.796eV) + + Total PSPW energy : -0.2084931227E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307306E+01 + main loop : 0.170288E+02 + epilogue : 0.372181E-01 + total : 0.201390E+02 + cputime/step: 0.159147E+00 ( 107 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.132572E+00 0.123899E-02 + dot products : 0.341026E+01 0.318716E-01 + geodesic : 0.328291E+01 0.306814E-01 + ffm_dgemm : 0.556801E+00 0.520375E-02 + fmf_dgemm : 0.238622E+01 0.223011E-01 + m_diagonalize : 0.575175E-01 0.537547E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.378992E+00 0.354198E-02 + local pseudopotentials : 0.598907E-03 0.559727E-05 + non-local pseudopotentials : 0.436041E+01 0.407515E-01 + hartree potentials : 0.172715E-01 0.161416E-03 + ion-ion interaction : 0.148629E+01 0.138906E-01 + structure factors : 0.123566E+00 0.115483E-02 + phase factors : 0.610352E-04 0.570422E-06 + masking and packing : 0.467502E+00 0.436918E-02 + queue fft : 0.498994E+01 0.466349E-01 + queue fft (serial) : 0.270325E+01 0.252641E-01 + queue fft (message passing): 0.186102E+01 0.173927E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:40 2011 <<< + Line search: + step= 0.90 grad=-1.2D-02 hess= 5.5D-02 energy= -208.493123 mode=bracket + new step= 0.11 predicted energy= -208.527572 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991540877568 48.00000000000000 8.4591224315033742E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.108 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.699 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.886 beta= 97.817 gamma= 89.081 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64148510 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085186225E+03 -0.41802E-03 0.71735E-01 + 20 -0.2085193004E+03 -0.38788E-05 0.14978E-04 + 30 -0.2085193077E+03 -0.85067E-07 0.16511E-06 + 40 -0.2085193079E+03 -0.66752E-08 0.46041E-08 + 50 -0.2085193080E+03 -0.76280E-09 0.22767E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085193080E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2411208482E+02 ( 0.50234E+00/electron) + hartree energy : 0.4607212191E+02 ( 0.95984E+00/electron) + exc-corr energy : -0.5250175181E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019405789E+03 ( -0.96162E+01/ion) + + kinetic (planewave) : 0.1474523494E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1443307020E+03 ( -0.30069E+01/electron) + V_nl (planewave) : -0.3270746534E+01 ( -0.68141E-01/electron) + V_Coul (planewave) : 0.9214424382E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6788305982E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8364754111E+00 + + orbital energies: + 0.7045982E+00 ( 19.173eV) + 0.6115644E+00 ( 16.642eV) + 0.5772025E+00 ( 15.707eV) + 0.5620413E+00 ( 15.294eV) + 0.5562882E+00 ( 15.137eV) + 0.5462117E+00 ( 14.863eV) + 0.5417237E+00 ( 14.741eV) + 0.5416383E+00 ( 14.739eV) + 0.5280385E+00 ( 14.369eV) + 0.5134621E+00 ( 13.972eV) + 0.5050643E+00 ( 13.744eV) + 0.4962615E+00 ( 13.504eV) + 0.4710336E+00 ( 12.818eV) + 0.4641499E+00 ( 12.630eV) + 0.4634307E+00 ( 12.611eV) + 0.4299204E+00 ( 11.699eV) + 0.4253904E+00 ( 11.576eV) + 0.4181906E+00 ( 11.380eV) + 0.4015013E+00 ( 10.925eV) + 0.3882855E+00 ( 10.566eV) + 0.3604248E+00 ( 9.808eV) + 0.3532907E+00 ( 9.614eV) + 0.3405720E+00 ( 9.268eV) + 0.3260537E+00 ( 8.872eV) + 0.3207246E+00 ( 8.727eV) + 0.3196027E+00 ( 8.697eV) + 0.3152536E+00 ( 8.579eV) + 0.2982406E+00 ( 8.116eV) + 0.2725047E+00 ( 7.415eV) + 0.2337170E+00 ( 6.360eV) + 0.2116553E+00 ( 5.759eV) + 0.2026571E+00 ( 5.515eV) + 0.1844919E+00 ( 5.020eV) + 0.1813859E+00 ( 4.936eV) + 0.1659930E+00 ( 4.517eV) + 0.1523349E+00 ( 4.145eV) + -0.5893034E-01 ( -1.604eV) + -0.9383733E-01 ( -2.553eV) + -0.1141922E+00 ( -3.107eV) + -0.1283831E+00 ( -3.494eV) + -0.1375144E+00 ( -3.742eV) + -0.1423928E+00 ( -3.875eV) + -0.1751674E+00 ( -4.767eV) + -0.2281319E+00 ( -6.208eV) + -0.2531302E+00 ( -6.888eV) + -0.2837328E+00 ( -7.721eV) + -0.3141277E+00 ( -8.548eV) + -0.3993175E+00 ( -10.866eV) + + Total PSPW energy : -0.2085193080E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307152E+01 + main loop : 0.178258E+02 + epilogue : 0.369971E-01 + total : 0.209343E+02 + cputime/step: 0.163539E+00 ( 109 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.135021E+00 0.123873E-02 + dot products : 0.363649E+01 0.333623E-01 + geodesic : 0.347251E+01 0.318579E-01 + ffm_dgemm : 0.577773E+00 0.530067E-02 + fmf_dgemm : 0.256305E+01 0.235142E-01 + m_diagonalize : 0.571308E-01 0.524136E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.385739E+00 0.353889E-02 + local pseudopotentials : 0.566006E-03 0.519271E-05 + non-local pseudopotentials : 0.467748E+01 0.429127E-01 + hartree potentials : 0.178201E-01 0.163487E-03 + ion-ion interaction : 0.148623E+01 0.136351E-01 + structure factors : 0.126396E+00 0.115960E-02 + phase factors : 0.653267E-04 0.599327E-06 + masking and packing : 0.479434E+00 0.439847E-02 + queue fft : 0.511877E+01 0.469612E-01 + queue fft (serial) : 0.274651E+01 0.251974E-01 + queue fft (message passing): 0.193617E+01 0.177631E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.333 0.690 9.628 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.941 beta= 97.795 gamma= 89.089 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64135463 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236633E+03 -0.48439E-05 0.73852E-03 + 20 -0.2085236712E+03 -0.50295E-07 0.17909E-06 + 30 -0.2085236713E+03 -0.19030E-08 0.40768E-08 + 40 -0.2085236713E+03 -0.67327E-09 0.58584E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236713E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409739518E+02 ( 0.50203E+00/electron) + hartree energy : 0.4609962536E+02 ( 0.96041E+00/electron) + exc-corr energy : -0.5250340020E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019033547E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1474695824E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444053759E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3280748259E+01 ( -0.68349E-01/electron) + V_Coul (planewave) : 0.9219925072E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788531382E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365941316E+00 + + orbital energies: + 0.7047056E+00 ( 19.176eV) + 0.6121247E+00 ( 16.657eV) + 0.5773070E+00 ( 15.709eV) + 0.5620604E+00 ( 15.295eV) + 0.5561940E+00 ( 15.135eV) + 0.5467493E+00 ( 14.878eV) + 0.5414187E+00 ( 14.733eV) + 0.5412763E+00 ( 14.729eV) + 0.5273790E+00 ( 14.351eV) + 0.5132828E+00 ( 13.967eV) + 0.5050578E+00 ( 13.743eV) + 0.4961854E+00 ( 13.502eV) + 0.4712267E+00 ( 12.823eV) + 0.4641272E+00 ( 12.630eV) + 0.4625830E+00 ( 12.588eV) + 0.4293472E+00 ( 11.683eV) + 0.4253515E+00 ( 11.574eV) + 0.4178724E+00 ( 11.371eV) + 0.4015398E+00 ( 10.927eV) + 0.3874507E+00 ( 10.543eV) + 0.3599043E+00 ( 9.794eV) + 0.3532605E+00 ( 9.613eV) + 0.3403392E+00 ( 9.261eV) + 0.3262481E+00 ( 8.878eV) + 0.3205576E+00 ( 8.723eV) + 0.3195184E+00 ( 8.695eV) + 0.3149585E+00 ( 8.571eV) + 0.2981020E+00 ( 8.112eV) + 0.2723418E+00 ( 7.411eV) + 0.2338140E+00 ( 6.362eV) + 0.2117228E+00 ( 5.761eV) + 0.2023682E+00 ( 5.507eV) + 0.1848121E+00 ( 5.029eV) + 0.1812701E+00 ( 4.933eV) + 0.1655516E+00 ( 4.505eV) + 0.1516801E+00 ( 4.127eV) + -0.5959500E-01 ( -1.622eV) + -0.9382454E-01 ( -2.553eV) + -0.1140239E+00 ( -3.103eV) + -0.1279615E+00 ( -3.482eV) + -0.1375828E+00 ( -3.744eV) + -0.1424423E+00 ( -3.876eV) + -0.1754518E+00 ( -4.774eV) + -0.2285732E+00 ( -6.220eV) + -0.2530548E+00 ( -6.886eV) + -0.2840526E+00 ( -7.730eV) + -0.3147967E+00 ( -8.566eV) + -0.3996318E+00 ( -10.875eV) + + Total PSPW energy : -0.2085236713E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306589E+01 + main loop : 0.126984E+02 + epilogue : 0.379272E-01 + total : 0.158022E+02 + cputime/step: 0.158730E+00 ( 80 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.999451E-01 0.124931E-02 + dot products : 0.250583E+01 0.313229E-01 + geodesic : 0.230315E+01 0.287893E-01 + ffm_dgemm : 0.396067E+00 0.495083E-02 + fmf_dgemm : 0.171668E+01 0.214584E-01 + m_diagonalize : 0.398366E-01 0.497958E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283531E+00 0.354414E-02 + local pseudopotentials : 0.555038E-03 0.693798E-05 + non-local pseudopotentials : 0.328284E+01 0.410355E-01 + hartree potentials : 0.122764E-01 0.153455E-03 + ion-ion interaction : 0.118984E+01 0.148730E-01 + structure factors : 0.971463E-01 0.121433E-02 + phase factors : 0.681877E-04 0.852346E-06 + masking and packing : 0.361779E+00 0.452224E-02 + queue fft : 0.375381E+01 0.469227E-01 + queue fft (serial) : 0.202314E+01 0.252892E-01 + queue fft (message passing): 0.141451E+01 0.176814E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.978 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64126793 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085283023E+03 -0.23677E-05 0.33062E-03 + 20 -0.2085283061E+03 -0.21952E-07 0.75880E-07 + 30 -0.2085283062E+03 -0.76784E-09 0.11476E-08 + 40 -0.2085283062E+03 -0.51027E-09 0.33538E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085283062E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408766826E+02 ( 0.50183E+00/electron) + hartree energy : 0.4612061281E+02 ( 0.96085E+00/electron) + exc-corr energy : -0.5250493678E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018778236E+03 ( -0.96132E+01/ion) + + kinetic (planewave) : 0.1474894775E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444613271E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3294309001E+01 ( -0.68631E-01/electron) + V_Coul (planewave) : 0.9224122562E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788739874E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366821235E+00 + + orbital energies: + 0.7047982E+00 ( 19.179eV) + 0.6123889E+00 ( 16.664eV) + 0.5772155E+00 ( 15.707eV) + 0.5622039E+00 ( 15.298eV) + 0.5562460E+00 ( 15.136eV) + 0.5470332E+00 ( 14.886eV) + 0.5410163E+00 ( 14.722eV) + 0.5410127E+00 ( 14.722eV) + 0.5270671E+00 ( 14.342eV) + 0.5131567E+00 ( 13.964eV) + 0.5051234E+00 ( 13.745eV) + 0.4961485E+00 ( 13.501eV) + 0.4713186E+00 ( 12.825eV) + 0.4640216E+00 ( 12.627eV) + 0.4621734E+00 ( 12.576eV) + 0.4290760E+00 ( 11.676eV) + 0.4253336E+00 ( 11.574eV) + 0.4175805E+00 ( 11.363eV) + 0.4016033E+00 ( 10.928eV) + 0.3870276E+00 ( 10.532eV) + 0.3594005E+00 ( 9.780eV) + 0.3532304E+00 ( 9.612eV) + 0.3402375E+00 ( 9.258eV) + 0.3263784E+00 ( 8.881eV) + 0.3204906E+00 ( 8.721eV) + 0.3194581E+00 ( 8.693eV) + 0.3147974E+00 ( 8.566eV) + 0.2980420E+00 ( 8.110eV) + 0.2722599E+00 ( 7.409eV) + 0.2337791E+00 ( 6.362eV) + 0.2117091E+00 ( 5.761eV) + 0.2021203E+00 ( 5.500eV) + 0.1849562E+00 ( 5.033eV) + 0.1811228E+00 ( 4.929eV) + 0.1652142E+00 ( 4.496eV) + 0.1512394E+00 ( 4.115eV) + -0.5999322E-01 ( -1.633eV) + -0.9371659E-01 ( -2.550eV) + -0.1138952E+00 ( -3.099eV) + -0.1276832E+00 ( -3.474eV) + -0.1376092E+00 ( -3.745eV) + -0.1424635E+00 ( -3.877eV) + -0.1756115E+00 ( -4.779eV) + -0.2288296E+00 ( -6.227eV) + -0.2530148E+00 ( -6.885eV) + -0.2842492E+00 ( -7.735eV) + -0.3152472E+00 ( -8.578eV) + -0.3998339E+00 ( -10.880eV) + + Total PSPW energy : -0.2085283062E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306229E+01 + main loop : 0.114152E+02 + epilogue : 0.360491E-01 + total : 0.145135E+02 + cputime/step: 0.158544E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.908968E-01 0.126246E-02 + dot products : 0.212512E+01 0.295155E-01 + geodesic : 0.203163E+01 0.282171E-01 + ffm_dgemm : 0.372838E+00 0.517831E-02 + fmf_dgemm : 0.163065E+01 0.226479E-01 + m_diagonalize : 0.373147E-01 0.518259E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254757E+00 0.353829E-02 + local pseudopotentials : 0.581980E-03 0.808305E-05 + non-local pseudopotentials : 0.288150E+01 0.400209E-01 + hartree potentials : 0.110657E-01 0.153691E-03 + ion-ion interaction : 0.118976E+01 0.165245E-01 + structure factors : 0.893505E-01 0.124098E-02 + phase factors : 0.741482E-04 0.102984E-05 + masking and packing : 0.319816E+00 0.444189E-02 + queue fft : 0.333428E+01 0.463094E-01 + queue fft (serial) : 0.181872E+01 0.252600E-01 + queue fft (message passing): 0.123279E+01 0.171220E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.970 0.000 > + a3=< -1.328 0.677 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.970 c= 9.745 + alpha= 86.014 beta= 97.766 gamma= 89.100 + omega= 709.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64118146 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085276277E+03 -0.18021E-05 0.32499E-03 + 20 -0.2085276306E+03 -0.16894E-07 0.59494E-07 + 30 -0.2085276306E+03 -0.89163E-09 0.64816E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085276306E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2407820996E+02 ( 0.50163E+00/electron) + hartree energy : 0.4613677532E+02 ( 0.96118E+00/electron) + exc-corr energy : -0.5250541524E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018517268E+03 ( -0.96120E+01/ion) + + kinetic (planewave) : 0.1474924515E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1445039646E+03 ( -0.30105E+01/electron) + V_nl (planewave) : -0.3295750755E+01 ( -0.68661E-01/electron) + V_Coul (planewave) : 0.9227355064E+02 ( 0.19224E+01/electron) + V_xc. (planewave) : -0.6788807679E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8367495440E+00 + + orbital energies: + 0.7048886E+00 ( 19.181eV) + 0.6127304E+00 ( 16.673eV) + 0.5772436E+00 ( 15.708eV) + 0.5623518E+00 ( 15.302eV) + 0.5562481E+00 ( 15.136eV) + 0.5473538E+00 ( 14.894eV) + 0.5408001E+00 ( 14.716eV) + 0.5407714E+00 ( 14.715eV) + 0.5267522E+00 ( 14.334eV) + 0.5130602E+00 ( 13.961eV) + 0.5051119E+00 ( 13.745eV) + 0.4960927E+00 ( 13.499eV) + 0.4714545E+00 ( 12.829eV) + 0.4639241E+00 ( 12.624eV) + 0.4616925E+00 ( 12.563eV) + 0.4287696E+00 ( 11.668eV) + 0.4253132E+00 ( 11.573eV) + 0.4173742E+00 ( 11.357eV) + 0.4016360E+00 ( 10.929eV) + 0.3866386E+00 ( 10.521eV) + 0.3591166E+00 ( 9.772eV) + 0.3532126E+00 ( 9.611eV) + 0.3401157E+00 ( 9.255eV) + 0.3265617E+00 ( 8.886eV) + 0.3203941E+00 ( 8.718eV) + 0.3193400E+00 ( 8.690eV) + 0.3146632E+00 ( 8.562eV) + 0.2979256E+00 ( 8.107eV) + 0.2722167E+00 ( 7.407eV) + 0.2337952E+00 ( 6.362eV) + 0.2117130E+00 ( 5.761eV) + 0.2019086E+00 ( 5.494eV) + 0.1851360E+00 ( 5.038eV) + 0.1810213E+00 ( 4.926eV) + 0.1649657E+00 ( 4.489eV) + 0.1507633E+00 ( 4.103eV) + -0.6045641E-01 ( -1.645eV) + -0.9367310E-01 ( -2.549eV) + -0.1138327E+00 ( -3.098eV) + -0.1274340E+00 ( -3.468eV) + -0.1377016E+00 ( -3.747eV) + -0.1425442E+00 ( -3.879eV) + -0.1758446E+00 ( -4.785eV) + -0.2291294E+00 ( -6.235eV) + -0.2530038E+00 ( -6.885eV) + -0.2845035E+00 ( -7.742eV) + -0.3157445E+00 ( -8.592eV) + -0.4000841E+00 ( -10.887eV) + + Total PSPW energy : -0.2085276306E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307850E+01 + main loop : 0.101429E+02 + epilogue : 0.379782E-01 + total : 0.132594E+02 + cputime/step: 0.163596E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.781620E-01 0.126068E-02 + dot products : 0.203191E+01 0.327727E-01 + geodesic : 0.187453E+01 0.302343E-01 + ffm_dgemm : 0.326368E+00 0.526399E-02 + fmf_dgemm : 0.144799E+01 0.233547E-01 + m_diagonalize : 0.331180E-01 0.534161E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.219316E+00 0.353735E-02 + local pseudopotentials : 0.565052E-03 0.911374E-05 + non-local pseudopotentials : 0.269654E+01 0.434925E-01 + hartree potentials : 0.989294E-02 0.159564E-03 + ion-ion interaction : 0.892046E+00 0.143878E-01 + structure factors : 0.748124E-01 0.120665E-02 + phase factors : 0.700951E-04 0.113057E-05 + masking and packing : 0.279265E+00 0.450428E-02 + queue fft : 0.291054E+01 0.469443E-01 + queue fft (serial) : 0.156166E+01 0.251880E-01 + queue fft (message passing): 0.109700E+01 0.176936E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:45 2011 <<< +warning: line search wanted E= -208.527572 found E= -208.519308 Flipped sign to alpha=-0.03 + + -------- + Step 76 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99492675 5.47570762 3.02519386 + 2 Si 14.0000 4.39231890 6.28313645 6.60407200 + 3 Si 14.0000 1.98010560 10.00097168 3.34784157 + 4 Si 14.0000 3.40714005 1.75787239 6.28142428 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29557398 9.12612818 8.76333793 + 7 Mg 12.0000 4.09167167 2.63271589 0.86592793 + 8 O 8.0000 0.10927248 8.30219352 1.66748333 + 9 O 8.0000 5.27797317 3.45665054 7.96178253 + 10 O 8.0000 3.45876973 7.24548238 3.50322685 + 11 O 8.0000 1.92847592 4.51336169 6.12603901 + 12 O 8.0000 0.63625861 5.80220077 9.55731986 + 13 O 8.0000 4.75098704 5.95664330 0.07194600 + 14 O 8.0000 1.28123314 2.09294872 2.34707487 + 15 O 8.0000 4.10601251 9.66589535 7.28219099 + 16 O 8.0000 4.61393080 0.33649920 3.58857748 + 17 O 8.0000 0.77331485 11.42234486 6.04068838 + 18 O 8.0000 0.16460627 7.68162535 5.66703119 + 19 O 8.0000 5.22263938 4.07721872 3.96223467 + 20 H 1.0000 5.63543443 9.17192877 4.87610088 + 21 H 1.0000 -0.24818877 2.58691530 4.75316498 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.978 beta= 97.780 gamma= 89.095 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.330 0.684 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.978 beta= 97.780 gamma= 89.095 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64126793 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085283032E+03 -0.18042E-05 0.32503E-03 + 20 -0.2085283061E+03 -0.16600E-07 0.59518E-07 + 30 -0.2085283062E+03 -0.96277E-09 0.60981E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085283062E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408764325E+02 ( 0.50183E+00/electron) + hartree energy : 0.4612058695E+02 ( 0.96085E+00/electron) + exc-corr energy : -0.5250493467E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018778236E+03 ( -0.96132E+01/ion) + + kinetic (planewave) : 0.1474894799E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444612887E+03 ( -0.30096E+01/electron) + V_nl (planewave) : -0.3294326049E+01 ( -0.68632E-01/electron) + V_Coul (planewave) : 0.9224117391E+02 ( 0.19217E+01/electron) + V_xc. (planewave) : -0.6788739579E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366822958E+00 + + orbital energies: + 0.7047994E+00 ( 19.179eV) + 0.6123882E+00 ( 16.664eV) + 0.5772155E+00 ( 15.707eV) + 0.5622033E+00 ( 15.298eV) + 0.5562457E+00 ( 15.136eV) + 0.5470327E+00 ( 14.886eV) + 0.5410160E+00 ( 14.722eV) + 0.5410126E+00 ( 14.722eV) + 0.5270672E+00 ( 14.342eV) + 0.5131562E+00 ( 13.964eV) + 0.5051233E+00 ( 13.745eV) + 0.4961484E+00 ( 13.501eV) + 0.4713180E+00 ( 12.825eV) + 0.4640211E+00 ( 12.627eV) + 0.4621732E+00 ( 12.576eV) + 0.4290759E+00 ( 11.676eV) + 0.4253327E+00 ( 11.574eV) + 0.4175805E+00 ( 11.363eV) + 0.4016031E+00 ( 10.928eV) + 0.3870273E+00 ( 10.532eV) + 0.3594003E+00 ( 9.780eV) + 0.3532304E+00 ( 9.612eV) + 0.3402375E+00 ( 9.258eV) + 0.3263781E+00 ( 8.881eV) + 0.3204903E+00 ( 8.721eV) + 0.3194578E+00 ( 8.693eV) + 0.3147970E+00 ( 8.566eV) + 0.2980421E+00 ( 8.110eV) + 0.2722594E+00 ( 7.409eV) + 0.2337786E+00 ( 6.361eV) + 0.2117087E+00 ( 5.761eV) + 0.2021197E+00 ( 5.500eV) + 0.1849557E+00 ( 5.033eV) + 0.1811222E+00 ( 4.929eV) + 0.1652139E+00 ( 4.496eV) + 0.1512400E+00 ( 4.115eV) + -0.5999236E-01 ( -1.632eV) + -0.9371724E-01 ( -2.550eV) + -0.1138958E+00 ( -3.099eV) + -0.1276833E+00 ( -3.474eV) + -0.1376100E+00 ( -3.745eV) + -0.1424638E+00 ( -3.877eV) + -0.1756117E+00 ( -4.779eV) + -0.2288302E+00 ( -6.227eV) + -0.2530153E+00 ( -6.885eV) + -0.2842500E+00 ( -7.735eV) + -0.3152465E+00 ( -8.578eV) + -0.3998342E+00 ( -10.880eV) + + Total PSPW energy : -0.2085283062E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00206 0.00235 0.00623 ) + 2 Si ( 0.00206 -0.00235 -0.00623 ) + 3 Si ( 0.00295 -0.00664 -0.00287 ) + 4 Si ( -0.00295 0.00664 0.00287 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00479 -0.00262 -0.00042 ) + 7 Mg ( 0.00479 0.00262 0.00042 ) + 8 O ( 0.00007 0.00580 -0.00385 ) + 9 O ( -0.00007 -0.00580 0.00385 ) + 10 O ( 0.00502 0.00622 -0.00337 ) + 11 O ( -0.00502 -0.00622 0.00337 ) + 12 O ( -0.00219 -0.00927 -0.00454 ) + 13 O ( 0.00219 0.00927 0.00454 ) + 14 O ( -0.00281 -0.00244 -0.00249 ) + 15 O ( 0.00281 0.00244 0.00249 ) + 16 O ( 0.00162 -0.01680 0.00519 ) + 17 O ( -0.00162 0.01680 -0.00519 ) + 18 O ( -0.00650 0.00400 -0.01211 ) + 19 O ( 0.00650 -0.00400 0.01211 ) + 20 H ( -0.00182 0.00176 0.00329 ) + 21 H ( 0.00182 -0.00176 -0.00329 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.430918E-01 + |F|/nion = 0.205199E-02 + max|Fatom|= 0.176525E-01 ( 0.908eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00671 -0.00918 0.01414 ) + ( -0.01714 0.00502 -0.01756 ) + ( 0.02064 -0.01573 0.00182 ) + =================================================== + |S| = 0.40417E-01 + pressure = 0.448E-04 au + = 0.132E-01 Mbar + = 0.132E+01 GPa + = 0.130E+05 atm + + + dE/da = -0.00698 + dE/db = 0.00502 + dE/dc = -0.00136 + dE/dalpha = 0.17418 + dE/dbeta = -0.13901 + dE/dgamma = 0.12457 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305758E+01 + main loop : 0.146809E+02 + epilogue : 0.367022E-01 + total : 0.177752E+02 + cputime/step: 0.236788E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.105041E+00 0.169421E-02 + dot products : 0.221341E+01 0.357002E-01 + geodesic : 0.190804E+01 0.307749E-01 + ffm_dgemm : 0.325835E+00 0.525541E-02 + fmf_dgemm : 0.143489E+01 0.231433E-01 + m_diagonalize : 0.328884E-01 0.530458E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.219663E+00 0.354295E-02 + local pseudopotentials : 0.435996E-02 0.703219E-04 + non-local pseudopotentials : 0.295099E+01 0.475966E-01 + hartree potentials : 0.988269E-02 0.159398E-03 + ion-ion interaction : 0.184115E+01 0.296960E-01 + structure factors : 0.902441E-01 0.145555E-02 + phase factors : 0.679493E-04 0.109596E-05 + masking and packing : 0.291788E+00 0.470626E-02 + queue fft : 0.290058E+01 0.467836E-01 + queue fft (serial) : 0.156409E+01 0.252273E-01 + queue fft (message passing): 0.108847E+01 0.175559E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 76 -208.52830617 -1.4D-03 0.18423 0.06020 0.00013 0.00046 5147.4 + ok ok + + Forcing step in negative mode 1 eval=-2.9D+01 grad= 1.7D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.98 + Restricting overall step due to uphill motion. alpha= 0.88 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99953585994039 47.99999999999999 4.6414005961281646E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.726 0.118 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.379 0.772 9.616 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.010 0.574 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.727 b= 10.955 c= 9.745 + alpha= 85.453 beta= 98.053 gamma= 88.992 + omega= 708.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64303865 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084740072E+03 -0.15335E-02 0.29535E+00 + - 10 steepest descent iterations performed + 20 -0.2084764741E+03 -0.10874E-04 0.50049E-04 + 30 -0.2084764943E+03 -0.19701E-06 0.63495E-06 + 40 -0.2084764950E+03 -0.15165E-07 0.12656E-07 + 50 -0.2084764950E+03 -0.79423E-09 0.10163E-08 + 60 -0.2084764950E+03 -0.57807E-09 0.40971E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084764950E+03 ( -0.99275E+01/ion) + total orbital energy: 0.2430356971E+02 ( 0.50632E+00/electron) + hartree energy : 0.4596788368E+02 ( 0.95766E+00/electron) + exc-corr energy : -0.5249052920E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2021894309E+03 ( -0.96281E+01/ion) + + kinetic (planewave) : 0.1473630166E+03 ( 0.30701E+01/electron) + V_local (planewave) : -0.1439246901E+03 ( -0.29984E+01/electron) + V_nl (planewave) : -0.3202745109E+01 ( -0.66724E-01/electron) + V_Coul (planewave) : 0.9193576736E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6786777905E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8350768716E+00 + + orbital energies: + 0.6995451E+00 ( 19.036eV) + 0.6044026E+00 ( 16.447eV) + 0.5802810E+00 ( 15.790eV) + 0.5648673E+00 ( 15.371eV) + 0.5631550E+00 ( 15.324eV) + 0.5497273E+00 ( 14.959eV) + 0.5483659E+00 ( 14.922eV) + 0.5386256E+00 ( 14.657eV) + 0.5362369E+00 ( 14.592eV) + 0.5148073E+00 ( 14.009eV) + 0.5014574E+00 ( 13.645eV) + 0.4929381E+00 ( 13.414eV) + 0.4791459E+00 ( 13.038eV) + 0.4737409E+00 ( 12.891eV) + 0.4568115E+00 ( 12.431eV) + 0.4389577E+00 ( 11.945eV) + 0.4273666E+00 ( 11.629eV) + 0.4188349E+00 ( 11.397eV) + 0.3994083E+00 ( 10.869eV) + 0.3973794E+00 ( 10.813eV) + 0.3656876E+00 ( 9.951eV) + 0.3554288E+00 ( 9.672eV) + 0.3422578E+00 ( 9.313eV) + 0.3282299E+00 ( 8.932eV) + 0.3234725E+00 ( 8.802eV) + 0.3176387E+00 ( 8.643eV) + 0.3122513E+00 ( 8.497eV) + 0.3006507E+00 ( 8.181eV) + 0.2751504E+00 ( 7.487eV) + 0.2338063E+00 ( 6.362eV) + 0.2117175E+00 ( 5.761eV) + 0.2103140E+00 ( 5.723eV) + 0.1841422E+00 ( 5.011eV) + 0.1752539E+00 ( 4.769eV) + 0.1705436E+00 ( 4.641eV) + 0.1620296E+00 ( 4.409eV) + -0.4532988E-01 ( -1.233eV) + -0.9495532E-01 ( -2.584eV) + -0.1167304E+00 ( -3.176eV) + -0.1302319E+00 ( -3.544eV) + -0.1362423E+00 ( -3.707eV) + -0.1520271E+00 ( -4.137eV) + -0.1704296E+00 ( -4.638eV) + -0.2185002E+00 ( -5.946eV) + -0.2514135E+00 ( -6.841eV) + -0.2826467E+00 ( -7.691eV) + -0.3081102E+00 ( -8.384eV) + -0.3962280E+00 ( -10.782eV) + + Total PSPW energy : -0.2084764950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306516E+01 + main loop : 0.194467E+02 + epilogue : 0.386460E-01 + total : 0.225505E+02 + cputime/step: 0.155574E+00 ( 125 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.154388E+00 0.123511E-02 + dot products : 0.390642E+01 0.312514E-01 + geodesic : 0.328633E+01 0.262906E-01 + ffm_dgemm : 0.731240E+00 0.584992E-02 + fmf_dgemm : 0.257959E+01 0.206367E-01 + m_diagonalize : 0.599904E-01 0.479923E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.443458E+00 0.354766E-02 + local pseudopotentials : 0.576973E-03 0.461578E-05 + non-local pseudopotentials : 0.510167E+01 0.408134E-01 + hartree potentials : 0.188189E-01 0.150551E-03 + ion-ion interaction : 0.178086E+01 0.142469E-01 + structure factors : 0.146688E+00 0.117350E-02 + phase factors : 0.607967E-04 0.486374E-06 + masking and packing : 0.542663E+00 0.434130E-02 + queue fft : 0.580925E+01 0.464740E-01 + queue fft (serial) : 0.315202E+01 0.252162E-01 + queue fft (message passing): 0.216110E+01 0.172888E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:25 2011 <<< + Line search: + step= 0.88 grad=-1.8D-02 hess= 8.7D-02 energy= -208.476495 mode=bracket + new step= 0.11 predicted energy= -208.529279 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991835042962 48.00000000000001 8.1649570383035552E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.108 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.336 0.694 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.915 beta= 97.813 gamma= 89.082 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64147730 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085226657E+03 -0.12159E-02 0.23018E+00 + - 10 steepest descent iterations performed + 20 -0.2085246746E+03 -0.85522E-05 0.41912E-04 + 30 -0.2085246915E+03 -0.19616E-06 0.53690E-06 + 40 -0.2085246923E+03 -0.17584E-07 0.14699E-07 + 50 -0.2085246923E+03 -0.11921E-08 0.10461E-08 + 60 -0.2085246923E+03 -0.88434E-09 0.67498E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085246923E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2411709543E+02 ( 0.50244E+00/electron) + hartree energy : 0.4608060126E+02 ( 0.96001E+00/electron) + exc-corr energy : -0.5250155312E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019425124E+03 ( -0.96163E+01/ion) + + kinetic (planewave) : 0.1474602069E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1443443415E+03 ( -0.30072E+01/electron) + V_nl (planewave) : -0.3277093453E+01 ( -0.68273E-01/electron) + V_Coul (planewave) : 0.9216120251E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788287903E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8364501452E+00 + + orbital energies: + 0.7042711E+00 ( 19.164eV) + 0.6111814E+00 ( 16.631eV) + 0.5774483E+00 ( 15.713eV) + 0.5620149E+00 ( 15.293eV) + 0.5563198E+00 ( 15.138eV) + 0.5458337E+00 ( 14.853eV) + 0.5419555E+00 ( 14.747eV) + 0.5418255E+00 ( 14.744eV) + 0.5280573E+00 ( 14.369eV) + 0.5136356E+00 ( 13.977eV) + 0.5049529E+00 ( 13.741eV) + 0.4960615E+00 ( 13.499eV) + 0.4712051E+00 ( 12.822eV) + 0.4640915E+00 ( 12.629eV) + 0.4636716E+00 ( 12.617eV) + 0.4301404E+00 ( 11.705eV) + 0.4252688E+00 ( 11.572eV) + 0.4180794E+00 ( 11.377eV) + 0.4014940E+00 ( 10.925eV) + 0.3883890E+00 ( 10.569eV) + 0.3603844E+00 ( 9.807eV) + 0.3533459E+00 ( 9.615eV) + 0.3405181E+00 ( 9.266eV) + 0.3257508E+00 ( 8.864eV) + 0.3208694E+00 ( 8.731eV) + 0.3196968E+00 ( 8.699eV) + 0.3153444E+00 ( 8.581eV) + 0.2983879E+00 ( 8.120eV) + 0.2724354E+00 ( 7.413eV) + 0.2338501E+00 ( 6.363eV) + 0.2117461E+00 ( 5.762eV) + 0.2029843E+00 ( 5.524eV) + 0.1842706E+00 ( 5.014eV) + 0.1815602E+00 ( 4.941eV) + 0.1661306E+00 ( 4.521eV) + 0.1527087E+00 ( 4.155eV) + -0.5830653E-01 ( -1.587eV) + -0.9403529E-01 ( -2.559eV) + -0.1142319E+00 ( -3.108eV) + -0.1287795E+00 ( -3.504eV) + -0.1373568E+00 ( -3.738eV) + -0.1421657E+00 ( -3.869eV) + -0.1750108E+00 ( -4.762eV) + -0.2278920E+00 ( -6.201eV) + -0.2528974E+00 ( -6.882eV) + -0.2836838E+00 ( -7.719eV) + -0.3138878E+00 ( -8.541eV) + -0.3990858E+00 ( -10.860eV) + + Total PSPW energy : -0.2085246923E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307311E+01 + main loop : 0.193937E+02 + epilogue : 0.368950E-01 + total : 0.225037E+02 + cputime/step: 0.155150E+00 ( 125 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.155583E+00 0.124467E-02 + dot products : 0.388405E+01 0.310724E-01 + geodesic : 0.332211E+01 0.265769E-01 + ffm_dgemm : 0.740688E+00 0.592550E-02 + fmf_dgemm : 0.260767E+01 0.208613E-01 + m_diagonalize : 0.596189E-01 0.476952E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.442906E+00 0.354325E-02 + local pseudopotentials : 0.556946E-03 0.445557E-05 + non-local pseudopotentials : 0.496687E+01 0.397349E-01 + hartree potentials : 0.176482E-01 0.141186E-03 + ion-ion interaction : 0.178578E+01 0.142863E-01 + structure factors : 0.145768E+00 0.116615E-02 + phase factors : 0.629425E-04 0.503540E-06 + masking and packing : 0.552209E+00 0.441768E-02 + queue fft : 0.583952E+01 0.467161E-01 + queue fft (serial) : 0.315978E+01 0.252782E-01 + queue fft (message passing): 0.218724E+01 0.174979E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.962 beta= 97.788 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270792E+03 -0.14015E-04 0.23538E-02 + 20 -0.2085271023E+03 -0.13605E-06 0.49189E-06 + 30 -0.2085271025E+03 -0.25618E-08 0.57145E-08 + 40 -0.2085271025E+03 -0.97552E-09 0.61351E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085271025E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409527576E+02 ( 0.50198E+00/electron) + hartree energy : 0.4610988975E+02 ( 0.96062E+00/electron) + exc-corr energy : -0.5250401808E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018946436E+03 ( -0.96140E+01/ion) + + kinetic (planewave) : 0.1474808213E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444303220E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3288829906E+01 ( -0.68517E-01/electron) + V_Coul (planewave) : 0.9221977949E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788617313E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366209548E+00 + + orbital energies: + 0.7046616E+00 ( 19.175eV) + 0.6120407E+00 ( 16.655eV) + 0.5773544E+00 ( 15.711eV) + 0.5621481E+00 ( 15.297eV) + 0.5562629E+00 ( 15.137eV) + 0.5467080E+00 ( 14.877eV) + 0.5412821E+00 ( 14.729eV) + 0.5412572E+00 ( 14.728eV) + 0.5273315E+00 ( 14.350eV) + 0.5132543E+00 ( 13.966eV) + 0.5050911E+00 ( 13.744eV) + 0.4961222E+00 ( 13.500eV) + 0.4713026E+00 ( 12.825eV) + 0.4640830E+00 ( 12.628eV) + 0.4625542E+00 ( 12.587eV) + 0.4293625E+00 ( 11.684eV) + 0.4253322E+00 ( 11.574eV) + 0.4177096E+00 ( 11.367eV) + 0.4015771E+00 ( 10.928eV) + 0.3873419E+00 ( 10.540eV) + 0.3596171E+00 ( 9.786eV) + 0.3532619E+00 ( 9.613eV) + 0.3403043E+00 ( 9.260eV) + 0.3262165E+00 ( 8.877eV) + 0.3205910E+00 ( 8.724eV) + 0.3195415E+00 ( 8.695eV) + 0.3149525E+00 ( 8.570eV) + 0.2981266E+00 ( 8.113eV) + 0.2723337E+00 ( 7.411eV) + 0.2337872E+00 ( 6.362eV) + 0.2117329E+00 ( 5.762eV) + 0.2023264E+00 ( 5.506eV) + 0.1847817E+00 ( 5.028eV) + 0.1812087E+00 ( 4.931eV) + 0.1654164E+00 ( 4.501eV) + 0.1516068E+00 ( 4.125eV) + -0.5957726E-01 ( -1.621eV) + -0.9380016E-01 ( -2.552eV) + -0.1139870E+00 ( -3.102eV) + -0.1279654E+00 ( -3.482eV) + -0.1375472E+00 ( -3.743eV) + -0.1423707E+00 ( -3.874eV) + -0.1754611E+00 ( -4.775eV) + -0.2286025E+00 ( -6.221eV) + -0.2529883E+00 ( -6.884eV) + -0.2840994E+00 ( -7.731eV) + -0.3149025E+00 ( -8.569eV) + -0.3996428E+00 ( -10.875eV) + + Total PSPW energy : -0.2085271025E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306648E+01 + main loop : 0.122073E+02 + epilogue : 0.375149E-01 + total : 0.153113E+02 + cputime/step: 0.162764E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.934091E-01 0.124545E-02 + dot products : 0.242428E+01 0.323238E-01 + geodesic : 0.223009E+01 0.297345E-01 + ffm_dgemm : 0.392096E+00 0.522795E-02 + fmf_dgemm : 0.168497E+01 0.224662E-01 + m_diagonalize : 0.395219E-01 0.526959E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264971E+00 0.353295E-02 + local pseudopotentials : 0.573158E-03 0.764211E-05 + non-local pseudopotentials : 0.319072E+01 0.425430E-01 + hartree potentials : 0.121355E-01 0.161807E-03 + ion-ion interaction : 0.118608E+01 0.158143E-01 + structure factors : 0.942116E-01 0.125615E-02 + phase factors : 0.567436E-04 0.756582E-06 + masking and packing : 0.336512E+00 0.448682E-02 + queue fft : 0.351146E+01 0.468195E-01 + queue fft (serial) : 0.188572E+01 0.251429E-01 + queue fft (message passing): 0.132566E+01 0.176754E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.106 0.000 > + a2=< 0.000 10.970 0.000 > + a3=< -1.329 0.681 9.630 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.970 c= 9.745 + alpha= 85.993 beta= 97.772 gamma= 89.098 + omega= 709.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1626 waves 1626 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64121568 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085277840E+03 -0.61728E-05 0.10420E-02 + 20 -0.2085277942E+03 -0.60151E-07 0.22174E-06 + 30 -0.2085277943E+03 -0.14789E-08 0.26367E-08 + 40 -0.2085277943E+03 -0.73470E-09 0.18796E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085277943E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2408026208E+02 ( 0.50167E+00/electron) + hartree energy : 0.4613015303E+02 ( 0.96104E+00/electron) + exc-corr energy : -0.5250556439E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018605766E+03 ( -0.96124E+01/ion) + + kinetic (planewave) : 0.1474929229E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444890932E+03 ( -0.30102E+01/electron) + V_nl (planewave) : -0.3295636065E+01 ( -0.68659E-01/electron) + V_Coul (planewave) : 0.9226030605E+02 ( 0.19221E+01/electron) + V_xc. (planewave) : -0.6788823762E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8367361525E+00 + + orbital energies: + 0.7049261E+00 ( 19.182eV) + 0.6127224E+00 ( 16.673eV) + 0.5771914E+00 ( 15.706eV) + 0.5622680E+00 ( 15.300eV) + 0.5562337E+00 ( 15.136eV) + 0.5473499E+00 ( 14.894eV) + 0.5408329E+00 ( 14.717eV) + 0.5408158E+00 ( 14.716eV) + 0.5268250E+00 ( 14.336eV) + 0.5130363E+00 ( 13.961eV) + 0.5051279E+00 ( 13.745eV) + 0.4961550E+00 ( 13.501eV) + 0.4713955E+00 ( 12.827eV) + 0.4639729E+00 ( 12.625eV) + 0.4617784E+00 ( 12.566eV) + 0.4288105E+00 ( 11.669eV) + 0.4253580E+00 ( 11.575eV) + 0.4174602E+00 ( 11.360eV) + 0.4016101E+00 ( 10.928eV) + 0.3866993E+00 ( 10.523eV) + 0.3592055E+00 ( 9.775eV) + 0.3532061E+00 ( 9.611eV) + 0.3401599E+00 ( 9.256eV) + 0.3265720E+00 ( 8.887eV) + 0.3203885E+00 ( 8.718eV) + 0.3193527E+00 ( 8.690eV) + 0.3146610E+00 ( 8.562eV) + 0.2979382E+00 ( 8.107eV) + 0.2722308E+00 ( 7.408eV) + 0.2337700E+00 ( 6.361eV) + 0.2117059E+00 ( 5.761eV) + 0.2019186E+00 ( 5.495eV) + 0.1851221E+00 ( 5.037eV) + 0.1810246E+00 ( 4.926eV) + 0.1650001E+00 ( 4.490eV) + 0.1508621E+00 ( 4.105eV) + -0.6042607E-01 ( -1.644eV) + -0.9364891E-01 ( -2.548eV) + -0.1138292E+00 ( -3.097eV) + -0.1274094E+00 ( -3.467eV) + -0.1376939E+00 ( -3.747eV) + -0.1425814E+00 ( -3.880eV) + -0.1757799E+00 ( -4.783eV) + -0.2290641E+00 ( -6.233eV) + -0.2530526E+00 ( -6.886eV) + -0.2844190E+00 ( -7.739eV) + -0.3156100E+00 ( -8.588eV) + -0.4000419E+00 ( -10.886eV) + + Total PSPW energy : -0.2085277943E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305601E+01 + main loop : 0.119546E+02 + epilogue : 0.367529E-01 + total : 0.150474E+02 + cputime/step: 0.163762E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.919502E-01 0.125959E-02 + dot products : 0.233757E+01 0.320216E-01 + geodesic : 0.224060E+01 0.306932E-01 + ffm_dgemm : 0.379925E+00 0.520446E-02 + fmf_dgemm : 0.168667E+01 0.231050E-01 + m_diagonalize : 0.383976E-01 0.525994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257168E+00 0.352285E-02 + local pseudopotentials : 0.569105E-03 0.779596E-05 + non-local pseudopotentials : 0.309682E+01 0.424223E-01 + hartree potentials : 0.116289E-01 0.159300E-03 + ion-ion interaction : 0.118683E+01 0.162579E-01 + structure factors : 0.924549E-01 0.126651E-02 + phase factors : 0.720024E-04 0.986334E-06 + masking and packing : 0.325127E+00 0.445380E-02 + queue fft : 0.339994E+01 0.465746E-01 + queue fft (serial) : 0.183313E+01 0.251114E-01 + queue fft (message passing): 0.127387E+01 0.174503E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995292709511 47.99999999999999 4.7072904891365397E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.962 beta= 97.788 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270956E+03 -0.52206E-05 0.10065E-02 + 20 -0.2085271041E+03 -0.49594E-07 0.18317E-06 + 30 -0.2085271042E+03 -0.10911E-08 0.21228E-08 + 40 -0.2085271042E+03 -0.81130E-09 0.46846E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085271042E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409448783E+02 ( 0.50197E+00/electron) + hartree energy : 0.4610662925E+02 ( 0.96055E+00/electron) + exc-corr energy : -0.5250411447E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018971417E+03 ( -0.96141E+01/ion) + + kinetic (planewave) : 0.1474811757E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444247689E+03 ( -0.30088E+01/electron) + V_nl (planewave) : -0.3288883995E+01 ( -0.68518E-01/electron) + V_Coul (planewave) : 0.9221325849E+02 ( 0.19211E+01/electron) + V_xc. (planewave) : -0.6788629343E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366266900E+00 + + orbital energies: + 0.7047350E+00 ( 19.177eV) + 0.6120402E+00 ( 16.655eV) + 0.5773311E+00 ( 15.710eV) + 0.5621095E+00 ( 15.296eV) + 0.5562436E+00 ( 15.136eV) + 0.5467502E+00 ( 14.878eV) + 0.5412382E+00 ( 14.728eV) + 0.5412309E+00 ( 14.728eV) + 0.5273058E+00 ( 14.349eV) + 0.5132327E+00 ( 13.966eV) + 0.5050885E+00 ( 13.744eV) + 0.4961146E+00 ( 13.500eV) + 0.4713223E+00 ( 12.825eV) + 0.4640599E+00 ( 12.628eV) + 0.4625409E+00 ( 12.586eV) + 0.4293680E+00 ( 11.684eV) + 0.4253207E+00 ( 11.574eV) + 0.4177346E+00 ( 11.367eV) + 0.4015406E+00 ( 10.927eV) + 0.3873554E+00 ( 10.541eV) + 0.3596196E+00 ( 9.786eV) + 0.3532479E+00 ( 9.612eV) + 0.3403099E+00 ( 9.260eV) + 0.3262323E+00 ( 8.877eV) + 0.3205814E+00 ( 8.724eV) + 0.3195259E+00 ( 8.695eV) + 0.3149252E+00 ( 8.570eV) + 0.2981023E+00 ( 8.112eV) + 0.2723247E+00 ( 7.410eV) + 0.2337899E+00 ( 6.362eV) + 0.2117223E+00 ( 5.761eV) + 0.2023158E+00 ( 5.505eV) + 0.1847759E+00 ( 5.028eV) + 0.1811908E+00 ( 4.930eV) + 0.1654060E+00 ( 4.501eV) + 0.1515758E+00 ( 4.125eV) + -0.5964359E-01 ( -1.623eV) + -0.9377779E-01 ( -2.552eV) + -0.1139895E+00 ( -3.102eV) + -0.1279397E+00 ( -3.481eV) + -0.1375515E+00 ( -3.743eV) + -0.1423821E+00 ( -3.874eV) + -0.1754795E+00 ( -4.775eV) + -0.2286116E+00 ( -6.221eV) + -0.2530026E+00 ( -6.885eV) + -0.2840998E+00 ( -7.731eV) + -0.3149330E+00 ( -8.570eV) + -0.3996540E+00 ( -10.875eV) + + Total PSPW energy : -0.2085271042E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307377E+01 + main loop : 0.116177E+02 + epilogue : 0.371499E-01 + total : 0.147286E+02 + cputime/step: 0.165968E+00 ( 70 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.879602E-01 0.125657E-02 + dot products : 0.229287E+01 0.327552E-01 + geodesic : 0.197767E+01 0.282525E-01 + ffm_dgemm : 0.374847E+00 0.535496E-02 + fmf_dgemm : 0.160822E+01 0.229746E-01 + m_diagonalize : 0.376372E-01 0.537675E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.247745E+00 0.353921E-02 + local pseudopotentials : 0.571012E-03 0.815732E-05 + non-local pseudopotentials : 0.311243E+01 0.444633E-01 + hartree potentials : 0.115626E-01 0.165180E-03 + ion-ion interaction : 0.119113E+01 0.170161E-01 + structure factors : 0.927269E-01 0.132467E-02 + phase factors : 0.648499E-04 0.926426E-06 + masking and packing : 0.317491E+00 0.453558E-02 + queue fft : 0.332057E+01 0.474368E-01 + queue fft (serial) : 0.176485E+01 0.252122E-01 + queue fft (message passing): 0.126850E+01 0.181215E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:33 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.686 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.962 beta= 97.788 gamma= 89.091 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64132021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085271037E+03 -0.11585E-06 0.23630E-04 + 20 -0.2085271039E+03 -0.18459E-08 0.59071E-08 + 30 -0.2085271039E+03 -0.83823E-09 0.17223E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085271039E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409300564E+02 ( 0.50194E+00/electron) + hartree energy : 0.4610022564E+02 ( 0.96042E+00/electron) + exc-corr energy : -0.5250430786E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019021115E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1474817995E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444138769E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3288832720E+01 ( -0.68517E-01/electron) + V_Coul (planewave) : 0.9220045128E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788653544E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366374310E+00 + + orbital energies: + 0.7048749E+00 ( 19.181eV) + 0.6120409E+00 ( 16.655eV) + 0.5772840E+00 ( 15.709eV) + 0.5620334E+00 ( 15.294eV) + 0.5562056E+00 ( 15.135eV) + 0.5468367E+00 ( 14.880eV) + 0.5411789E+00 ( 14.726eV) + 0.5411518E+00 ( 14.726eV) + 0.5272546E+00 ( 14.347eV) + 0.5131904E+00 ( 13.965eV) + 0.5050842E+00 ( 13.744eV) + 0.4961001E+00 ( 13.500eV) + 0.4713639E+00 ( 12.827eV) + 0.4640150E+00 ( 12.627eV) + 0.4625152E+00 ( 12.586eV) + 0.4293802E+00 ( 11.684eV) + 0.4252996E+00 ( 11.573eV) + 0.4177849E+00 ( 11.369eV) + 0.4014685E+00 ( 10.925eV) + 0.3873838E+00 ( 10.541eV) + 0.3596252E+00 ( 9.786eV) + 0.3532204E+00 ( 9.612eV) + 0.3403211E+00 ( 9.261eV) + 0.3262654E+00 ( 8.878eV) + 0.3205631E+00 ( 8.723eV) + 0.3194958E+00 ( 8.694eV) + 0.3148720E+00 ( 8.568eV) + 0.2980543E+00 ( 8.111eV) + 0.2723077E+00 ( 7.410eV) + 0.2337978E+00 ( 6.362eV) + 0.2117026E+00 ( 5.761eV) + 0.2022971E+00 ( 5.505eV) + 0.1847661E+00 ( 5.028eV) + 0.1811571E+00 ( 4.930eV) + 0.1653869E+00 ( 4.500eV) + 0.1515136E+00 ( 4.123eV) + -0.5977718E-01 ( -1.627eV) + -0.9373116E-01 ( -2.551eV) + -0.1139928E+00 ( -3.102eV) + -0.1278870E+00 ( -3.480eV) + -0.1375578E+00 ( -3.743eV) + -0.1424040E+00 ( -3.875eV) + -0.1755153E+00 ( -4.776eV) + -0.2286280E+00 ( -6.221eV) + -0.2530290E+00 ( -6.885eV) + -0.2840985E+00 ( -7.731eV) + -0.3149945E+00 ( -8.572eV) + -0.3996748E+00 ( -10.876eV) + + Total PSPW energy : -0.2085271039E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225562E+00 + main loop : 0.828477E+01 + epilogue : 0.375290E-01 + total : 0.854786E+01 + cputime/step: 0.162446E+00 ( 51 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.650194E-01 0.127489E-02 + dot products : 0.157745E+01 0.309304E-01 + geodesic : 0.146380E+01 0.287020E-01 + ffm_dgemm : 0.262638E+00 0.514977E-02 + fmf_dgemm : 0.112253E+01 0.220104E-01 + m_diagonalize : 0.259626E-01 0.509070E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180633E+00 0.354182E-02 + local pseudopotentials : 0.580072E-03 0.113740E-04 + non-local pseudopotentials : 0.210765E+01 0.413266E-01 + hartree potentials : 0.818992E-02 0.160587E-03 + ion-ion interaction : 0.891636E+00 0.174831E-01 + structure factors : 0.671139E-01 0.131596E-02 + phase factors : 0.638962E-04 0.125287E-05 + masking and packing : 0.230424E+00 0.451813E-02 + queue fft : 0.238436E+01 0.467522E-01 + queue fft (serial) : 0.128597E+01 0.252152E-01 + queue fft (message passing): 0.896129E+00 0.175712E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:41 2011 <<< +warning: line search wanted E= -208.529279 found E= -208.524692 Giving up search, set alpha= 0.01 + + -------- + Step 77 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99439241 5.47651450 3.02589067 + 2 Si 14.0000 4.39225503 6.28362769 6.60318071 + 3 Si 14.0000 1.98049355 10.00081149 3.34729365 + 4 Si 14.0000 3.40615389 1.75933070 6.28177774 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29398125 9.12678497 8.76286193 + 7 Mg 12.0000 4.09266618 2.63335722 0.86620946 + 8 O 8.0000 0.10893665 8.30283755 1.66726565 + 9 O 8.0000 5.27771078 3.45730465 7.96180574 + 10 O 8.0000 3.45922639 7.24625147 3.50210613 + 11 O 8.0000 1.92742105 4.51389072 6.12696526 + 12 O 8.0000 0.63539667 5.80299095 9.55672200 + 13 O 8.0000 4.75125077 5.95715124 0.07234938 + 14 O 8.0000 1.28100040 2.09413000 2.34593618 + 15 O 8.0000 4.10564704 9.66601220 7.28313520 + 16 O 8.0000 4.61421534 11.30455979 3.58935976 + 17 O 8.0000 0.77243209 0.45558240 6.03971162 + 18 O 8.0000 0.16346542 7.68288863 5.66553983 + 19 O 8.0000 5.22318202 4.07725356 3.96353155 + 20 H 1.0000 5.63369121 9.17659186 4.87570263 + 21 H 1.0000 -0.24704377 2.58355033 4.75336876 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.685 9.629 > + a= 6.718 b= 10.969 c= 9.745 + alpha= 85.970 beta= 97.784 gamma= 89.093 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.970 beta= 97.784 gamma= 89.093 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64129406 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085268673E+03 -0.40846E-06 0.87424E-04 + 20 -0.2085268679E+03 -0.47100E-08 0.19195E-07 + 30 -0.2085268679E+03 -0.74380E-09 0.17429E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085268679E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409158767E+02 ( 0.50191E+00/electron) + hartree energy : 0.4611442455E+02 ( 0.96072E+00/electron) + exc-corr energy : -0.5250431801E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018862872E+03 ( -0.96136E+01/ion) + + kinetic (planewave) : 0.1474824413E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1444436339E+03 ( -0.30092E+01/electron) + V_nl (planewave) : -0.3289494749E+01 ( -0.68531E-01/electron) + V_Coul (planewave) : 0.9222884910E+02 ( 0.19214E+01/electron) + V_xc. (planewave) : -0.6788657410E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366477565E+00 + + orbital energies: + 0.7047278E+00 ( 19.177eV) + 0.6122048E+00 ( 16.659eV) + 0.5773418E+00 ( 15.710eV) + 0.5621756E+00 ( 15.298eV) + 0.5562524E+00 ( 15.137eV) + 0.5468636E+00 ( 14.881eV) + 0.5411891E+00 ( 14.727eV) + 0.5411585E+00 ( 14.726eV) + 0.5272092E+00 ( 14.346eV) + 0.5131963E+00 ( 13.965eV) + 0.5050991E+00 ( 13.745eV) + 0.4961283E+00 ( 13.500eV) + 0.4713310E+00 ( 12.826eV) + 0.4640676E+00 ( 12.628eV) + 0.4623566E+00 ( 12.581eV) + 0.4292267E+00 ( 11.680eV) + 0.4253409E+00 ( 11.574eV) + 0.4176539E+00 ( 11.365eV) + 0.4015840E+00 ( 10.928eV) + 0.3871759E+00 ( 10.536eV) + 0.3595194E+00 ( 9.783eV) + 0.3532488E+00 ( 9.612eV) + 0.3402660E+00 ( 9.259eV) + 0.3263077E+00 ( 8.879eV) + 0.3205399E+00 ( 8.722eV) + 0.3194960E+00 ( 8.694eV) + 0.3148855E+00 ( 8.569eV) + 0.2980755E+00 ( 8.111eV) + 0.2723176E+00 ( 7.410eV) + 0.2337833E+00 ( 6.362eV) + 0.2117302E+00 ( 5.762eV) + 0.2022233E+00 ( 5.503eV) + 0.1848679E+00 ( 5.031eV) + 0.1811595E+00 ( 4.930eV) + 0.1653113E+00 ( 4.498eV) + 0.1514189E+00 ( 4.120eV) + -0.5979440E-01 ( -1.627eV) + -0.9376757E-01 ( -2.552eV) + -0.1139538E+00 ( -3.101eV) + -0.1278301E+00 ( -3.478eV) + -0.1375888E+00 ( -3.744eV) + -0.1424226E+00 ( -3.876eV) + -0.1755458E+00 ( -4.777eV) + -0.2287232E+00 ( -6.224eV) + -0.2530073E+00 ( -6.885eV) + -0.2841811E+00 ( -7.733eV) + -0.3150803E+00 ( -8.574eV) + -0.3997446E+00 ( -10.878eV) + + Total PSPW energy : -0.2085268679E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00203 0.00223 0.00604 ) + 2 Si ( 0.00203 -0.00223 -0.00604 ) + 3 Si ( 0.00270 -0.00630 -0.00294 ) + 4 Si ( -0.00270 0.00630 0.00294 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00469 -0.00264 -0.00065 ) + 7 Mg ( 0.00469 0.00264 0.00065 ) + 8 O ( 0.00023 0.00838 -0.00524 ) + 9 O ( -0.00023 -0.00838 0.00524 ) + 10 O ( 0.00481 0.00785 -0.00438 ) + 11 O ( -0.00481 -0.00785 0.00438 ) + 12 O ( -0.00212 -0.00660 -0.00531 ) + 13 O ( 0.00212 0.00660 0.00531 ) + 14 O ( -0.00272 0.00036 -0.00352 ) + 15 O ( 0.00272 -0.00036 0.00352 ) + 16 O ( 0.00171 -0.01540 0.00482 ) + 17 O ( -0.00171 0.01540 -0.00482 ) + 18 O ( -0.00609 0.00062 -0.00985 ) + 19 O ( 0.00609 -0.00062 0.00985 ) + 20 H ( -0.00184 0.00199 0.00297 ) + 21 H ( 0.00184 -0.00199 -0.00297 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.410466E-01 + |F|/nion = 0.195460E-02 + max|Fatom|= 0.162282E-01 ( 0.834eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00694 -0.00929 0.01402 ) + ( -0.01747 0.00607 -0.01824 ) + ( 0.02049 -0.01633 0.00193 ) + =================================================== + |S| = 0.41183E-01 + pressure = 0.356E-03 au + = 0.105E+00 Mbar + = 0.105E+02 GPa + = 0.103E+06 atm + + + dE/da = -0.00722 + dE/db = 0.00607 + dE/dc = -0.00129 + dE/dalpha = 0.18083 + dE/dbeta = -0.13801 + dE/dgamma = 0.12670 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305891E+01 + main loop : 0.147138E+02 + epilogue : 0.370820E-01 + total : 0.178098E+02 + cputime/step: 0.245230E+00 ( 60 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.103385E+00 0.172308E-02 + dot products : 0.236245E+01 0.393742E-01 + geodesic : 0.176231E+01 0.293718E-01 + ffm_dgemm : 0.306198E+00 0.510331E-02 + fmf_dgemm : 0.132849E+01 0.221416E-01 + m_diagonalize : 0.306103E-01 0.510172E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212582E+00 0.354304E-02 + local pseudopotentials : 0.441527E-02 0.735879E-04 + non-local pseudopotentials : 0.312541E+01 0.520902E-01 + hartree potentials : 0.101104E-01 0.168506E-03 + ion-ion interaction : 0.184519E+01 0.307532E-01 + structure factors : 0.911586E-01 0.151931E-02 + phase factors : 0.600815E-04 0.100136E-05 + masking and packing : 0.299633E+00 0.499388E-02 + queue fft : 0.290747E+01 0.484578E-01 + queue fft (serial) : 0.152319E+01 0.253865E-01 + queue fft (message passing): 0.112949E+01 0.188249E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 77 -208.52686794 1.4D-03 0.18083 0.05844 0.00011 0.00037 5264.0 + ok ok + + Taking step in negative mode 1 eval=-1.4D+01 grad= 1.8D-01 step=-1.4D-02 + Restricting overall step due to large component. alpha= 0.99 + Restricting overall step due to uphill motion. alpha= 0.49 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970638609066 47.99999999999999 2.9361390934212750E-004 number of processors used: 1 processor grid : 1 x 1 @@ -70343,6091 +105125,19 @@ Time spent doing total step supercell: cell_name: cell_default lattice: a1=< 6.723 0.113 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.363 0.754 9.619 > + a2=< 0.000 10.962 0.000 > + a3=< -1.358 0.747 9.621 > reciprocal: b1=< 0.935 0.000 0.132 > b2=< -0.010 0.573 -0.046 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.965 c= 9.745 - alpha= 85.564 beta= 97.964 gamma= 89.037 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225652 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085012202E+03 -0.14866E-04 0.13658E-02 - 20 -0.2085012456E+03 -0.18250E-06 0.66673E-06 - 30 -0.2085012460E+03 -0.51251E-08 0.13698E-07 - 40 -0.2085012460E+03 -0.91528E-09 0.30910E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085012460E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2415867718E+02 ( 0.50331E+00/electron) - hartree energy : 0.4596209303E+02 ( 0.95754E+00/electron) - exc-corr energy : -0.5249543136E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020766482E+03 ( -0.96227E+01/ion) - - kinetic (planewave) : 0.1473828617E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440395089E+03 ( -0.30008E+01/electron) - V_nl (planewave) : -0.3234612263E+01 ( -0.67388E-01/electron) - V_Coul (planewave) : 0.9192418605E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787424939E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8360821814E+00 - - orbital energies: - 0.7048078E+00 ( 19.179eV) - 0.6096940E+00 ( 16.591eV) - 0.5770056E+00 ( 15.701eV) - 0.5614686E+00 ( 15.278eV) - 0.5573597E+00 ( 15.167eV) - 0.5463761E+00 ( 14.868eV) - 0.5434615E+00 ( 14.788eV) - 0.5427525E+00 ( 14.769eV) - 0.5289746E+00 ( 14.394eV) - 0.5141465E+00 ( 13.991eV) - 0.5049230E+00 ( 13.740eV) - 0.4939432E+00 ( 13.441eV) - 0.4723747E+00 ( 12.854eV) - 0.4653371E+00 ( 12.663eV) - 0.4636376E+00 ( 12.616eV) - 0.4323689E+00 ( 11.765eV) - 0.4249013E+00 ( 11.562eV) - 0.4198823E+00 ( 11.426eV) - 0.4015656E+00 ( 10.927eV) - 0.3913799E+00 ( 10.650eV) - 0.3619573E+00 ( 9.849eV) - 0.3538410E+00 ( 9.629eV) - 0.3405442E+00 ( 9.267eV) - 0.3269716E+00 ( 8.897eV) - 0.3210975E+00 ( 8.738eV) - 0.3186108E+00 ( 8.670eV) - 0.3156531E+00 ( 8.589eV) - 0.2977478E+00 ( 8.102eV) - 0.2726848E+00 ( 7.420eV) - 0.2334629E+00 ( 6.353eV) - 0.2112485E+00 ( 5.748eV) - 0.2035196E+00 ( 5.538eV) - 0.1825072E+00 ( 4.966eV) - 0.1821670E+00 ( 4.957eV) - 0.1684372E+00 ( 4.583eV) - 0.1557705E+00 ( 4.239eV) - -0.5714384E-01 ( -1.555eV) - -0.9304938E-01 ( -2.532eV) - -0.1156371E+00 ( -3.147eV) - -0.1299018E+00 ( -3.535eV) - -0.1373059E+00 ( -3.736eV) - -0.1426490E+00 ( -3.882eV) - -0.1746384E+00 ( -4.752eV) - -0.2270603E+00 ( -6.179eV) - -0.2532935E+00 ( -6.893eV) - -0.2831686E+00 ( -7.705eV) - -0.3109911E+00 ( -8.463eV) - -0.3984037E+00 ( -10.841eV) - - Total PSPW energy : -0.2085012460E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308453E+01 - main loop : 0.116868E+02 - epilogue : 0.353382E-01 - total : 0.148066E+02 - cputime/step: 0.147934E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.955992E-01 0.121012E-02 - dot products : 0.210574E+01 0.266549E-01 - geodesic : 0.209907E+01 0.265705E-01 - ffm_dgemm : 0.425674E+00 0.538828E-02 - fmf_dgemm : 0.169067E+01 0.214009E-01 - m_diagonalize : 0.413957E-01 0.523996E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279296E+00 0.353539E-02 - local pseudopotentials : 0.550985E-03 0.697450E-05 - non-local pseudopotentials : 0.270756E+01 0.342729E-01 - hartree potentials : 0.110593E-01 0.139991E-03 - ion-ion interaction : 0.118234E+01 0.149664E-01 - structure factors : 0.890446E-01 0.112715E-02 - phase factors : 0.629425E-04 0.796741E-06 - masking and packing : 0.397341E+00 0.502963E-02 - queue fft : 0.370469E+01 0.468948E-01 - queue fft (serial) : 0.200842E+01 0.254230E-01 - queue fft (message passing): 0.141392E+01 0.178978E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:45:27 2011 <<< - Line search: - step= 1.00 grad=-2.2D-03 hess= 2.8D-02 energy= -208.501246 mode=bracket - new step= 0.04 predicted energy= -208.526911 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991403522469 48.00000000000000 8.5964775308866592E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.331 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.883 beta= 97.787 gamma= 89.101 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64173741 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085269281E+03 -0.14563E-04 0.12914E-02 - 20 -0.2085269529E+03 -0.17770E-06 0.65818E-06 - 30 -0.2085269533E+03 -0.48915E-08 0.13121E-07 - 40 -0.2085269533E+03 -0.98169E-09 0.29978E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085269533E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2410021112E+02 ( 0.50209E+00/electron) - hartree energy : 0.4599067812E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249224155E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020147513E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474083748E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441563577E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262655660E+01 ( -0.67972E-01/electron) - V_Coul (planewave) : 0.9198135624E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787050653E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365071784E+00 - - orbital energies: - 0.7045991E+00 ( 19.173eV) - 0.6092704E+00 ( 16.579eV) - 0.5774874E+00 ( 15.714eV) - 0.5606074E+00 ( 15.255eV) - 0.5546728E+00 ( 15.094eV) - 0.5457837E+00 ( 14.852eV) - 0.5417371E+00 ( 14.742eV) - 0.5413102E+00 ( 14.730eV) - 0.5276125E+00 ( 14.357eV) - 0.5140973E+00 ( 13.989eV) - 0.5044338E+00 ( 13.726eV) - 0.4940615E+00 ( 13.444eV) - 0.4723592E+00 ( 12.854eV) - 0.4641593E+00 ( 12.631eV) - 0.4634202E+00 ( 12.610eV) - 0.4315216E+00 ( 11.742eV) - 0.4241796E+00 ( 11.543eV) - 0.4178480E+00 ( 11.370eV) - 0.4009513E+00 ( 10.911eV) - 0.3901416E+00 ( 10.616eV) - 0.3604845E+00 ( 9.809eV) - 0.3534651E+00 ( 9.618eV) - 0.3402104E+00 ( 9.258eV) - 0.3258142E+00 ( 8.866eV) - 0.3209788E+00 ( 8.734eV) - 0.3185891E+00 ( 8.669eV) - 0.3147954E+00 ( 8.566eV) - 0.2973309E+00 ( 8.091eV) - 0.2718054E+00 ( 7.396eV) - 0.2333862E+00 ( 6.351eV) - 0.2113916E+00 ( 5.752eV) - 0.2030294E+00 ( 5.525eV) - 0.1824876E+00 ( 4.966eV) - 0.1819585E+00 ( 4.951eV) - 0.1676576E+00 ( 4.562eV) - 0.1547711E+00 ( 4.212eV) - -0.5804611E-01 ( -1.580eV) - -0.9412282E-01 ( -2.561eV) - -0.1154059E+00 ( -3.140eV) - -0.1300816E+00 ( -3.540eV) - -0.1375721E+00 ( -3.744eV) - -0.1425224E+00 ( -3.878eV) - -0.1748135E+00 ( -4.757eV) - -0.2278676E+00 ( -6.201eV) - -0.2528820E+00 ( -6.881eV) - -0.2836802E+00 ( -7.719eV) - -0.3126575E+00 ( -8.508eV) - -0.3986525E+00 ( -10.848eV) - - Total PSPW energy : -0.2085269533E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308650E+01 - main loop : 0.116607E+02 - epilogue : 0.386961E-01 - total : 0.147859E+02 - cputime/step: 0.147603E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.977855E-01 0.123779E-02 - dot products : 0.210754E+01 0.266778E-01 - geodesic : 0.214666E+01 0.271729E-01 - ffm_dgemm : 0.433666E+00 0.548944E-02 - fmf_dgemm : 0.168507E+01 0.213300E-01 - m_diagonalize : 0.417860E-01 0.528936E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279757E+00 0.354123E-02 - local pseudopotentials : 0.595093E-03 0.753282E-05 - non-local pseudopotentials : 0.259870E+01 0.328949E-01 - hartree potentials : 0.104535E-01 0.132322E-03 - ion-ion interaction : 0.118192E+01 0.149611E-01 - structure factors : 0.875549E-01 0.110829E-02 - phase factors : 0.631809E-04 0.799759E-06 - masking and packing : 0.421128E+00 0.533073E-02 - queue fft : 0.376011E+01 0.475963E-01 - queue fft (serial) : 0.203311E+01 0.257356E-01 - queue fft (message passing): 0.143439E+01 0.181569E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:45:42 2011 <<< - - -------- - Step 61 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00547468 5.48678938 3.04643326 - 2 Si 14.0000 4.38493666 6.28636675 6.58148242 - 3 Si 14.0000 1.98589686 10.00016453 3.33668406 - 4 Si 14.0000 3.40451447 1.77299160 6.29123162 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28405680 9.13353794 8.75640121 - 7 Mg 12.0000 4.10635453 2.63961820 0.87151447 - 8 O 8.0000 0.11617580 8.30365665 1.66246419 - 9 O 8.0000 5.27423554 3.46949948 7.96545149 - 10 O 8.0000 3.49603324 7.25469277 3.48190437 - 11 O 8.0000 1.89437809 4.51846336 6.14601131 - 12 O 8.0000 0.63520564 5.80315106 9.56484940 - 13 O 8.0000 4.75520570 5.97000508 0.06306628 - 14 O 8.0000 1.27873692 2.09104090 2.33145028 - 15 O 8.0000 4.11167442 9.68211523 7.29646540 - 16 O 8.0000 4.62575339 11.29026373 3.59609470 - 17 O 8.0000 0.76465795 0.48289240 6.03182098 - 18 O 8.0000 0.14102159 7.70532777 5.64960756 - 19 O 8.0000 5.24938974 4.06782836 3.97830812 - 20 H 1.0000 5.60215258 9.23258826 4.86810534 - 21 H 1.0000 -0.21174124 2.54056787 4.75981034 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.331 0.700 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.883 beta= 97.787 gamma= 89.101 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:42 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.331 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.883 beta= 97.787 gamma= 89.101 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64173741 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085269533E+03 -0.35344E-09 0.35141E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085269533E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2410021174E+02 ( 0.50209E+00/electron) - hartree energy : 0.4599067878E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249224164E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020147513E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474083762E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441563587E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262656694E+01 ( -0.67972E-01/electron) - V_Coul (planewave) : 0.9198135756E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787050666E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365071758E+00 - - orbital energies: - 0.7045991E+00 ( 19.173eV) - 0.6092704E+00 ( 16.579eV) - 0.5774874E+00 ( 15.714eV) - 0.5606074E+00 ( 15.255eV) - 0.5546728E+00 ( 15.094eV) - 0.5457837E+00 ( 14.852eV) - 0.5417372E+00 ( 14.742eV) - 0.5413102E+00 ( 14.730eV) - 0.5276125E+00 ( 14.357eV) - 0.5140973E+00 ( 13.989eV) - 0.5044338E+00 ( 13.726eV) - 0.4940616E+00 ( 13.444eV) - 0.4723592E+00 ( 12.854eV) - 0.4641593E+00 ( 12.631eV) - 0.4634202E+00 ( 12.610eV) - 0.4315216E+00 ( 11.742eV) - 0.4241796E+00 ( 11.543eV) - 0.4178480E+00 ( 11.370eV) - 0.4009513E+00 ( 10.911eV) - 0.3901416E+00 ( 10.616eV) - 0.3604845E+00 ( 9.809eV) - 0.3534652E+00 ( 9.618eV) - 0.3402104E+00 ( 9.258eV) - 0.3258142E+00 ( 8.866eV) - 0.3209788E+00 ( 8.734eV) - 0.3185891E+00 ( 8.669eV) - 0.3147954E+00 ( 8.566eV) - 0.2973309E+00 ( 8.091eV) - 0.2718054E+00 ( 7.396eV) - 0.2333862E+00 ( 6.351eV) - 0.2113916E+00 ( 5.752eV) - 0.2030294E+00 ( 5.525eV) - 0.1824876E+00 ( 4.966eV) - 0.1819585E+00 ( 4.951eV) - 0.1676576E+00 ( 4.562eV) - 0.1547711E+00 ( 4.212eV) - -0.5804611E-01 ( -1.580eV) - -0.9412279E-01 ( -2.561eV) - -0.1154059E+00 ( -3.140eV) - -0.1300816E+00 ( -3.540eV) - -0.1375721E+00 ( -3.744eV) - -0.1425223E+00 ( -3.878eV) - -0.1748135E+00 ( -4.757eV) - -0.2278676E+00 ( -6.201eV) - -0.2528820E+00 ( -6.881eV) - -0.2836801E+00 ( -7.719eV) - -0.3126575E+00 ( -8.508eV) - -0.3986525E+00 ( -10.848eV) - - Total PSPW energy : -0.2085269533E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00138 0.00381 0.00254 ) - 2 Si ( 0.00138 -0.00381 -0.00254 ) - 3 Si ( 0.00297 -0.00543 -0.00050 ) - 4 Si ( -0.00297 0.00543 0.00050 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00428 -0.00362 -0.00448 ) - 7 Mg ( 0.00428 0.00362 0.00448 ) - 8 O ( -0.00003 0.00797 -0.00456 ) - 9 O ( 0.00003 -0.00797 0.00456 ) - 10 O ( -0.00205 -0.00310 -0.00161 ) - 11 O ( 0.00205 0.00310 0.00161 ) - 12 O ( -0.00271 0.00468 -0.00830 ) - 13 O ( 0.00271 -0.00468 0.00830 ) - 14 O ( -0.00081 0.00307 0.00312 ) - 15 O ( 0.00081 -0.00307 -0.00312 ) - 16 O ( -0.00057 -0.00205 0.00383 ) - 17 O ( 0.00057 0.00205 -0.00383 ) - 18 O ( 0.00410 -0.00613 0.00052 ) - 19 O ( -0.00410 0.00613 -0.00052 ) - 20 H ( -0.00012 0.00148 0.00129 ) - 21 H ( 0.00012 -0.00148 -0.00129 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.286118E-01 - |F|/nion = 0.136247E-02 - max|Fatom|= 0.990198E-02 ( 0.509eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00132 -0.00986 0.01073 ) - ( -0.01870 0.00921 -0.01871 ) - ( 0.01578 -0.01671 0.00208 ) - =================================================== - |S| = 0.39132E-01 - pressure = 0.332E-02 au - = 0.978E+00 Mbar - = 0.978E+02 GPa - = 0.965E+06 atm - - - dE/da = -0.00162 - dE/db = 0.00921 - dE/dc = -0.00075 - dE/dalpha = 0.18502 - dE/dbeta = -0.10635 - dE/dgamma = 0.13352 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224262E+00 - main loop : 0.552542E+01 - epilogue : 0.354221E-01 - total : 0.578510E+01 - cputime/step: 0.138135E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.339506E-01 0.848764E-02 - dot products : 0.321202E+00 0.803006E-01 - geodesic : 0.440087E-01 0.110022E-01 - ffm_dgemm : 0.143640E-01 0.359100E-02 - fmf_dgemm : 0.416725E-01 0.104181E-01 - m_diagonalize : 0.252914E-02 0.632286E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141840E-01 0.354600E-02 - local pseudopotentials : 0.518298E-02 0.129575E-02 - non-local pseudopotentials : 0.502645E+00 0.125661E+00 - hartree potentials : 0.580311E-03 0.145078E-03 - ion-ion interaction : 0.124069E+01 0.310173E+00 - structure factors : 0.320170E-01 0.800425E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.490808E-01 0.122702E-01 - queue fft : 0.194465E+00 0.486163E-01 - queue fft (serial) : 0.102946E+00 0.257365E-01 - queue fft (message passing): 0.768487E-01 0.192122E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:45:47 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 61 -208.52695333 -8.5D-05 0.18502 0.04545 0.00004 0.00023 3300.2 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99966157409554 48.00000000000000 3.3842590445942733E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.114 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.365 0.767 9.618 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.010 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.965 c= 9.745 - alpha= 85.485 beta= 97.974 gamma= 89.031 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64232249 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084995558E+03 -0.19014E-04 0.17098E-02 - 20 -0.2084995880E+03 -0.22632E-06 0.79291E-06 - 30 -0.2084995885E+03 -0.59376E-08 0.14269E-07 - 40 -0.2084995885E+03 -0.84407E-09 0.38293E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995885E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2416689936E+02 ( 0.50348E+00/electron) - hartree energy : 0.4596003524E+02 ( 0.95750E+00/electron) - exc-corr energy : -0.5249656497E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020855571E+03 ( -0.96231E+01/ion) - - kinetic (planewave) : 0.1473848679E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440294463E+03 ( -0.30006E+01/electron) - V_nl (planewave) : -0.3232923290E+01 ( -0.67353E-01/electron) - V_Coul (planewave) : 0.9192007048E+02 ( 0.19150E+01/electron) - V_xc. (planewave) : -0.6787566945E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8360286256E+00 - - orbital energies: - 0.7047474E+00 ( 19.177eV) - 0.6098362E+00 ( 16.595eV) - 0.5770049E+00 ( 15.701eV) - 0.5615906E+00 ( 15.282eV) - 0.5575853E+00 ( 15.173eV) - 0.5464994E+00 ( 14.871eV) - 0.5437105E+00 ( 14.795eV) - 0.5429017E+00 ( 14.773eV) - 0.5291823E+00 ( 14.400eV) - 0.5142060E+00 ( 13.992eV) - 0.5050315E+00 ( 13.743eV) - 0.4939494E+00 ( 13.441eV) - 0.4725560E+00 ( 12.859eV) - 0.4654509E+00 ( 12.666eV) - 0.4636350E+00 ( 12.616eV) - 0.4324752E+00 ( 11.768eV) - 0.4249595E+00 ( 11.564eV) - 0.4201349E+00 ( 11.433eV) - 0.4015742E+00 ( 10.927eV) - 0.3916038E+00 ( 10.656eV) - 0.3620613E+00 ( 9.852eV) - 0.3537871E+00 ( 9.627eV) - 0.3405697E+00 ( 9.267eV) - 0.3271348E+00 ( 8.902eV) - 0.3210825E+00 ( 8.737eV) - 0.3186317E+00 ( 8.670eV) - 0.3157892E+00 ( 8.593eV) - 0.2977249E+00 ( 8.102eV) - 0.2727269E+00 ( 7.421eV) - 0.2335380E+00 ( 6.355eV) - 0.2112441E+00 ( 5.748eV) - 0.2036016E+00 ( 5.540eV) - 0.1825702E+00 ( 4.968eV) - 0.1822179E+00 ( 4.958eV) - 0.1685266E+00 ( 4.586eV) - 0.1559156E+00 ( 4.243eV) - -0.5697785E-01 ( -1.550eV) - -0.9279106E-01 ( -2.525eV) - -0.1155791E+00 ( -3.145eV) - -0.1298792E+00 ( -3.534eV) - -0.1372595E+00 ( -3.735eV) - -0.1427100E+00 ( -3.883eV) - -0.1745599E+00 ( -4.750eV) - -0.2269054E+00 ( -6.174eV) - -0.2533838E+00 ( -6.895eV) - -0.2830860E+00 ( -7.703eV) - -0.3108021E+00 ( -8.457eV) - -0.3983732E+00 ( -10.840eV) - - Total PSPW energy : -0.2084995885E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308920E+01 - main loop : 0.124635E+02 - epilogue : 0.349972E-01 - total : 0.155877E+02 - cputime/step: 0.148375E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102185E+00 0.121649E-02 - dot products : 0.225757E+01 0.268758E-01 - geodesic : 0.227384E+01 0.270695E-01 - ffm_dgemm : 0.438517E+00 0.522044E-02 - fmf_dgemm : 0.180817E+01 0.215258E-01 - m_diagonalize : 0.426762E-01 0.508050E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297580E+00 0.354261E-02 - local pseudopotentials : 0.540018E-03 0.642879E-05 - non-local pseudopotentials : 0.293908E+01 0.349890E-01 - hartree potentials : 0.114591E-01 0.136418E-03 - ion-ion interaction : 0.118250E+01 0.140774E-01 - structure factors : 0.927420E-01 0.110407E-02 - phase factors : 0.650883E-04 0.774860E-06 - masking and packing : 0.433667E+00 0.516270E-02 - queue fft : 0.398481E+01 0.474382E-01 - queue fft (serial) : 0.216706E+01 0.257983E-01 - queue fft (message passing): 0.151595E+01 0.180470E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:46:03 2011 <<< - Line search: - step= 1.00 grad=-2.4D-03 hess= 3.0D-02 energy= -208.499588 mode=bracket - new step= 0.04 predicted energy= -208.527003 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991383381386 48.00000000000001 8.6166186136438228E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.702 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.867 beta= 97.795 gamma= 89.098 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64176074 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250034E+03 -0.18260E-04 0.16046E-02 - 20 -0.2085250341E+03 -0.20613E-06 0.71870E-06 - 30 -0.2085250345E+03 -0.47294E-08 0.10798E-07 - 40 -0.2085250345E+03 -0.94609E-09 0.28234E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250345E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410307920E+02 ( 0.50215E+00/electron) - hartree energy : 0.4598871652E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249222842E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020176334E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474040663E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441493229E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258632583E+01 ( -0.67888E-01/electron) - V_Coul (planewave) : 0.9197743303E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787046465E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364829424E+00 - - orbital energies: - 0.7045980E+00 ( 19.173eV) - 0.6092912E+00 ( 16.580eV) - 0.5774794E+00 ( 15.714eV) - 0.5605983E+00 ( 15.255eV) - 0.5547053E+00 ( 15.094eV) - 0.5458062E+00 ( 14.852eV) - 0.5418568E+00 ( 14.745eV) - 0.5416589E+00 ( 14.739eV) - 0.5276571E+00 ( 14.358eV) - 0.5140836E+00 ( 13.989eV) - 0.5044464E+00 ( 13.727eV) - 0.4940727E+00 ( 13.445eV) - 0.4723475E+00 ( 12.853eV) - 0.4642069E+00 ( 12.632eV) - 0.4634568E+00 ( 12.611eV) - 0.4315580E+00 ( 11.743eV) - 0.4241502E+00 ( 11.542eV) - 0.4179593E+00 ( 11.373eV) - 0.4010404E+00 ( 10.913eV) - 0.3901989E+00 ( 10.618eV) - 0.3605352E+00 ( 9.811eV) - 0.3535536E+00 ( 9.621eV) - 0.3402182E+00 ( 9.258eV) - 0.3258695E+00 ( 8.867eV) - 0.3209773E+00 ( 8.734eV) - 0.3185888E+00 ( 8.669eV) - 0.3148481E+00 ( 8.568eV) - 0.2973598E+00 ( 8.092eV) - 0.2718168E+00 ( 7.397eV) - 0.2333657E+00 ( 6.350eV) - 0.2114009E+00 ( 5.753eV) - 0.2030698E+00 ( 5.526eV) - 0.1824795E+00 ( 4.966eV) - 0.1819677E+00 ( 4.952eV) - 0.1676897E+00 ( 4.563eV) - 0.1548035E+00 ( 4.212eV) - -0.5802354E-01 ( -1.579eV) - -0.9409906E-01 ( -2.561eV) - -0.1154230E+00 ( -3.141eV) - -0.1300852E+00 ( -3.540eV) - -0.1375654E+00 ( -3.743eV) - -0.1425385E+00 ( -3.879eV) - -0.1748131E+00 ( -4.757eV) - -0.2278364E+00 ( -6.200eV) - -0.2529048E+00 ( -6.882eV) - -0.2836600E+00 ( -7.719eV) - -0.3125848E+00 ( -8.506eV) - -0.3986427E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250345E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308336E+01 - main loop : 0.116691E+02 - epilogue : 0.387559E-01 - total : 0.147913E+02 - cputime/step: 0.149604E+00 ( 78 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.937686E-01 0.120216E-02 - dot products : 0.216777E+01 0.277920E-01 - geodesic : 0.209482E+01 0.268566E-01 - ffm_dgemm : 0.420635E+00 0.539275E-02 - fmf_dgemm : 0.167352E+01 0.214554E-01 - m_diagonalize : 0.409522E-01 0.525028E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275382E+00 0.353054E-02 - local pseudopotentials : 0.566006E-03 0.725648E-05 - non-local pseudopotentials : 0.281107E+01 0.360394E-01 - hartree potentials : 0.109844E-01 0.140826E-03 - ion-ion interaction : 0.118205E+01 0.151545E-01 - structure factors : 0.906818E-01 0.116259E-02 - phase factors : 0.610352E-04 0.782502E-06 - masking and packing : 0.375215E+00 0.481045E-02 - queue fft : 0.358750E+01 0.459936E-01 - queue fft (serial) : 0.195664E+01 0.250851E-01 - queue fft (message passing): 0.134445E+01 0.172365E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:46:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.879 beta= 97.789 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174324 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249599E+03 -0.14979E-07 0.16389E-05 - 20 -0.2085249599E+03 -0.87771E-09 0.46683E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249599E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410125583E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598889856E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249192899E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020154717E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474025404E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441507720E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258226147E+01 ( -0.67880E-01/electron) - V_Coul (planewave) : 0.9197779713E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787008353E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364936197E+00 - - orbital energies: - 0.7045939E+00 ( 19.173eV) - 0.6092660E+00 ( 16.579eV) - 0.5774896E+00 ( 15.714eV) - 0.5605850E+00 ( 15.254eV) - 0.5546669E+00 ( 15.093eV) - 0.5457787E+00 ( 14.852eV) - 0.5418116E+00 ( 14.744eV) - 0.5416316E+00 ( 14.739eV) - 0.5276050E+00 ( 14.357eV) - 0.5140796E+00 ( 13.989eV) - 0.5044235E+00 ( 13.726eV) - 0.4940664E+00 ( 13.444eV) - 0.4723467E+00 ( 12.853eV) - 0.4641771E+00 ( 12.631eV) - 0.4634426E+00 ( 12.611eV) - 0.4315344E+00 ( 11.743eV) - 0.4241360E+00 ( 11.541eV) - 0.4179138E+00 ( 11.372eV) - 0.4010317E+00 ( 10.913eV) - 0.3901626E+00 ( 10.617eV) - 0.3605018E+00 ( 9.810eV) - 0.3535640E+00 ( 9.621eV) - 0.3401991E+00 ( 9.257eV) - 0.3258342E+00 ( 8.866eV) - 0.3209830E+00 ( 8.734eV) - 0.3185854E+00 ( 8.669eV) - 0.3148185E+00 ( 8.567eV) - 0.2973459E+00 ( 8.091eV) - 0.2717988E+00 ( 7.396eV) - 0.2333621E+00 ( 6.350eV) - 0.2114011E+00 ( 5.753eV) - 0.2030533E+00 ( 5.525eV) - 0.1824744E+00 ( 4.965eV) - 0.1819576E+00 ( 4.951eV) - 0.1676750E+00 ( 4.563eV) - 0.1547654E+00 ( 4.211eV) - -0.5806037E-01 ( -1.580eV) - -0.9414416E-01 ( -2.562eV) - -0.1154259E+00 ( -3.141eV) - -0.1300998E+00 ( -3.540eV) - -0.1375824E+00 ( -3.744eV) - -0.1425386E+00 ( -3.879eV) - -0.1748308E+00 ( -4.757eV) - -0.2278714E+00 ( -6.201eV) - -0.2528953E+00 ( -6.882eV) - -0.2836840E+00 ( -7.719eV) - -0.3126455E+00 ( -8.508eV) - -0.3986562E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249599E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308850E+01 - main loop : 0.551384E+01 - epilogue : 0.365012E-01 - total : 0.863884E+01 - cputime/step: 0.153162E+00 ( 36 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.443974E-01 0.123326E-02 - dot products : 0.101973E+01 0.283257E-01 - geodesic : 0.983213E+00 0.273115E-01 - ffm_dgemm : 0.192008E+00 0.533356E-02 - fmf_dgemm : 0.759679E+00 0.211022E-01 - m_diagonalize : 0.193589E-01 0.537746E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127126E+00 0.353129E-02 - local pseudopotentials : 0.575781E-03 0.159939E-04 - non-local pseudopotentials : 0.131207E+01 0.364465E-01 - hartree potentials : 0.524211E-02 0.145614E-03 - ion-ion interaction : 0.590906E+00 0.164141E-01 - structure factors : 0.442383E-01 0.122884E-02 - phase factors : 0.619888E-04 0.172191E-05 - masking and packing : 0.179206E+00 0.497793E-02 - queue fft : 0.165147E+01 0.458742E-01 - queue fft (serial) : 0.902701E+00 0.250750E-01 - queue fft (message passing): 0.617335E+00 0.171482E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:46:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.331 0.699 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.887 beta= 97.785 gamma= 89.102 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64173159 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085269282E+03 -0.56092E-07 0.21963E-05 - 20 -0.2085269283E+03 -0.24332E-08 0.94859E-08 - 30 -0.2085269283E+03 -0.84366E-09 0.38728E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085269283E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409960482E+02 ( 0.50208E+00/electron) - hartree energy : 0.4599074029E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249214245E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020140310E+03 ( -0.96197E+01/ion) - - kinetic (planewave) : 0.1474078800E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441568434E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262531804E+01 ( -0.67969E-01/electron) - V_Coul (planewave) : 0.9198148058E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787038055E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365107427E+00 - - orbital energies: - 0.7045980E+00 ( 19.173eV) - 0.6092621E+00 ( 16.579eV) - 0.5774906E+00 ( 15.714eV) - 0.5606032E+00 ( 15.255eV) - 0.5546604E+00 ( 15.093eV) - 0.5457749E+00 ( 14.851eV) - 0.5417220E+00 ( 14.741eV) - 0.5413009E+00 ( 14.730eV) - 0.5275949E+00 ( 14.357eV) - 0.5140960E+00 ( 13.989eV) - 0.5044262E+00 ( 13.726eV) - 0.4940596E+00 ( 13.444eV) - 0.4723589E+00 ( 12.854eV) - 0.4641492E+00 ( 12.630eV) - 0.4634156E+00 ( 12.610eV) - 0.4315139E+00 ( 11.742eV) - 0.4241747E+00 ( 11.542eV) - 0.4178328E+00 ( 11.370eV) - 0.4009486E+00 ( 10.910eV) - 0.3901294E+00 ( 10.616eV) - 0.3604734E+00 ( 9.809eV) - 0.3534687E+00 ( 9.618eV) - 0.3402040E+00 ( 9.257eV) - 0.3258025E+00 ( 8.866eV) - 0.3209806E+00 ( 8.734eV) - 0.3185881E+00 ( 8.669eV) - 0.3147856E+00 ( 8.566eV) - 0.2973262E+00 ( 8.091eV) - 0.2717995E+00 ( 7.396eV) - 0.2333853E+00 ( 6.351eV) - 0.2113915E+00 ( 5.752eV) - 0.2030238E+00 ( 5.525eV) - 0.1824861E+00 ( 4.966eV) - 0.1819550E+00 ( 4.951eV) - 0.1676524E+00 ( 4.562eV) - 0.1547579E+00 ( 4.211eV) - -0.5805892E-01 ( -1.580eV) - -0.9413737E-01 ( -2.562eV) - -0.1154070E+00 ( -3.140eV) - -0.1300861E+00 ( -3.540eV) - -0.1375778E+00 ( -3.744eV) - -0.1425221E+00 ( -3.878eV) - -0.1748193E+00 ( -4.757eV) - -0.2278791E+00 ( -6.201eV) - -0.2528788E+00 ( -6.881eV) - -0.2836882E+00 ( -7.720eV) - -0.3126783E+00 ( -8.508eV) - -0.3986572E+00 ( -10.848eV) - - Total PSPW energy : -0.2085269283E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307537E+01 - main loop : 0.839181E+01 - epilogue : 0.386002E-01 - total : 0.115058E+02 - cputime/step: 0.149854E+00 ( 56 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.692935E-01 0.123738E-02 - dot products : 0.156247E+01 0.279013E-01 - geodesic : 0.155941E+01 0.278467E-01 - ffm_dgemm : 0.279902E+00 0.499825E-02 - fmf_dgemm : 0.111331E+01 0.198805E-01 - m_diagonalize : 0.277441E-01 0.495430E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.197999E+00 0.353569E-02 - local pseudopotentials : 0.558853E-03 0.997952E-05 - non-local pseudopotentials : 0.190950E+01 0.340983E-01 - hartree potentials : 0.752449E-02 0.134366E-03 - ion-ion interaction : 0.887153E+00 0.158420E-01 - structure factors : 0.653670E-01 0.116727E-02 - phase factors : 0.569820E-04 0.101754E-05 - masking and packing : 0.290254E+00 0.518310E-02 - queue fft : 0.262601E+01 0.468930E-01 - queue fft (serial) : 0.142829E+01 0.255052E-01 - queue fft (message passing): 0.991505E+00 0.177054E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:46:38 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995453643629 47.99999999999999 4.5463563708381116E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.879 beta= 97.789 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174324 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249600E+03 -0.41542E-07 0.11794E-05 - 20 -0.2085249601E+03 -0.17106E-08 0.64939E-08 - 30 -0.2085249601E+03 -0.85085E-09 0.14796E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249601E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410121017E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598890388E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249193590E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020154229E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474025686E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441508498E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258223968E+01 ( -0.67880E-01/electron) - V_Coul (planewave) : 0.9197780777E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787009239E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364939607E+00 - - orbital energies: - 0.7045946E+00 ( 19.173eV) - 0.6092661E+00 ( 16.579eV) - 0.5774893E+00 ( 15.714eV) - 0.5605851E+00 ( 15.254eV) - 0.5546664E+00 ( 15.093eV) - 0.5457777E+00 ( 14.851eV) - 0.5418114E+00 ( 14.744eV) - 0.5416310E+00 ( 14.739eV) - 0.5276044E+00 ( 14.357eV) - 0.5140792E+00 ( 13.989eV) - 0.5044220E+00 ( 13.726eV) - 0.4940665E+00 ( 13.444eV) - 0.4723457E+00 ( 12.853eV) - 0.4641764E+00 ( 12.631eV) - 0.4634415E+00 ( 12.611eV) - 0.4315340E+00 ( 11.743eV) - 0.4241358E+00 ( 11.541eV) - 0.4179138E+00 ( 11.372eV) - 0.4010308E+00 ( 10.913eV) - 0.3901617E+00 ( 10.617eV) - 0.3605017E+00 ( 9.810eV) - 0.3535632E+00 ( 9.621eV) - 0.3401995E+00 ( 9.257eV) - 0.3258338E+00 ( 8.866eV) - 0.3209827E+00 ( 8.734eV) - 0.3185850E+00 ( 8.669eV) - 0.3148181E+00 ( 8.567eV) - 0.2973452E+00 ( 8.091eV) - 0.2717987E+00 ( 7.396eV) - 0.2333621E+00 ( 6.350eV) - 0.2114007E+00 ( 5.753eV) - 0.2030528E+00 ( 5.525eV) - 0.1824743E+00 ( 4.965eV) - 0.1819574E+00 ( 4.951eV) - 0.1676743E+00 ( 4.563eV) - 0.1547637E+00 ( 4.211eV) - -0.5806124E-01 ( -1.580eV) - -0.9414424E-01 ( -2.562eV) - -0.1154258E+00 ( -3.141eV) - -0.1301003E+00 ( -3.540eV) - -0.1375831E+00 ( -3.744eV) - -0.1425386E+00 ( -3.879eV) - -0.1748318E+00 ( -4.757eV) - -0.2278719E+00 ( -6.201eV) - -0.2528958E+00 ( -6.882eV) - -0.2836843E+00 ( -7.720eV) - -0.3126473E+00 ( -8.508eV) - -0.3986569E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249601E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310421E+01 - main loop : 0.756137E+01 - epilogue : 0.358520E-01 - total : 0.107014E+02 - cputime/step: 0.151227E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.625687E-01 0.125137E-02 - dot products : 0.132952E+01 0.265904E-01 - geodesic : 0.128439E+01 0.256877E-01 - ffm_dgemm : 0.271546E+00 0.543092E-02 - fmf_dgemm : 0.107026E+01 0.214052E-01 - m_diagonalize : 0.267961E-01 0.535922E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176924E+00 0.353849E-02 - local pseudopotentials : 0.599861E-03 0.119972E-04 - non-local pseudopotentials : 0.175544E+01 0.351087E-01 - hartree potentials : 0.682735E-02 0.136547E-03 - ion-ion interaction : 0.886273E+00 0.177255E-01 - structure factors : 0.629773E-01 0.125955E-02 - phase factors : 0.579357E-04 0.115871E-05 - masking and packing : 0.259005E+00 0.518010E-02 - queue fft : 0.234218E+01 0.468435E-01 - queue fft (serial) : 0.126326E+01 0.252652E-01 - queue fft (message passing): 0.893647E+00 0.178729E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:46:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:49 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.879 beta= 97.789 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174324 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249604E+03 -0.14491E-09 0.14105E-07 - 20 -0.2085249604E+03 -0.21674E-09 0.11684E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249604E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410113213E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598892901E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249195223E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020153251E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474026591E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441510212E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258250024E+01 ( -0.67880E-01/electron) - V_Coul (planewave) : 0.9197785801E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787011383E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364945906E+00 - - orbital energies: - 0.7045960E+00 ( 19.173eV) - 0.6092665E+00 ( 16.579eV) - 0.5774890E+00 ( 15.714eV) - 0.5605853E+00 ( 15.254eV) - 0.5546655E+00 ( 15.093eV) - 0.5457758E+00 ( 14.851eV) - 0.5418111E+00 ( 14.744eV) - 0.5416302E+00 ( 14.739eV) - 0.5276034E+00 ( 14.357eV) - 0.5140784E+00 ( 13.989eV) - 0.5044191E+00 ( 13.726eV) - 0.4940668E+00 ( 13.444eV) - 0.4723438E+00 ( 12.853eV) - 0.4641751E+00 ( 12.631eV) - 0.4634395E+00 ( 12.611eV) - 0.4315333E+00 ( 11.743eV) - 0.4241358E+00 ( 11.541eV) - 0.4179138E+00 ( 11.372eV) - 0.4010290E+00 ( 10.913eV) - 0.3901600E+00 ( 10.617eV) - 0.3605016E+00 ( 9.810eV) - 0.3535614E+00 ( 9.621eV) - 0.3402003E+00 ( 9.257eV) - 0.3258331E+00 ( 8.866eV) - 0.3209825E+00 ( 8.734eV) - 0.3185841E+00 ( 8.669eV) - 0.3148175E+00 ( 8.567eV) - 0.2973441E+00 ( 8.091eV) - 0.2717986E+00 ( 7.396eV) - 0.2333622E+00 ( 6.350eV) - 0.2114001E+00 ( 5.753eV) - 0.2030518E+00 ( 5.525eV) - 0.1824742E+00 ( 4.965eV) - 0.1819570E+00 ( 4.951eV) - 0.1676728E+00 ( 4.563eV) - 0.1547603E+00 ( 4.211eV) - -0.5806290E-01 ( -1.580eV) - -0.9414437E-01 ( -2.562eV) - -0.1154252E+00 ( -3.141eV) - -0.1301012E+00 ( -3.540eV) - -0.1375841E+00 ( -3.744eV) - -0.1425384E+00 ( -3.879eV) - -0.1748338E+00 ( -4.758eV) - -0.2278728E+00 ( -6.201eV) - -0.2528967E+00 ( -6.882eV) - -0.2836848E+00 ( -7.720eV) - -0.3126507E+00 ( -8.508eV) - -0.3986580E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249604E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220133E+00 - main loop : 0.429786E+01 - epilogue : 0.354722E-01 - total : 0.455347E+01 - cputime/step: 0.159180E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.341814E-01 0.126598E-02 - dot products : 0.770504E+00 0.285372E-01 - geodesic : 0.709433E+00 0.262753E-01 - ffm_dgemm : 0.133123E+00 0.493048E-02 - fmf_dgemm : 0.526261E+00 0.194911E-01 - m_diagonalize : 0.131590E-01 0.487372E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.953722E-01 0.353230E-02 - local pseudopotentials : 0.550985E-03 0.204069E-04 - non-local pseudopotentials : 0.101505E+01 0.375944E-01 - hartree potentials : 0.378942E-02 0.140349E-03 - ion-ion interaction : 0.591558E+00 0.219096E-01 - structure factors : 0.393257E-01 0.145651E-02 - phase factors : 0.648499E-04 0.240185E-05 - masking and packing : 0.136413E+00 0.505234E-02 - queue fft : 0.124113E+01 0.459677E-01 - queue fft (serial) : 0.677413E+00 0.250894E-01 - queue fft (message passing): 0.464516E+00 0.172043E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:46:53 2011 <<< -warning: line search wanted E= -208.527003 found E= -208.525035 Giving up search, set alpha= 0.01 - - -------- - Step 62 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00540110 5.48692057 3.04644358 - 2 Si 14.0000 4.38484401 6.28660805 6.58142340 - 3 Si 14.0000 1.98585330 10.00025460 3.33665966 - 4 Si 14.0000 3.40439181 1.77327402 6.29120733 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28386910 9.13382880 8.75632144 - 7 Mg 12.0000 4.10637600 2.63969982 0.87154555 - 8 O 8.0000 0.11613412 8.30372835 1.66243673 - 9 O 8.0000 5.27411098 3.46980027 7.96543026 - 10 O 8.0000 3.49598227 7.25480287 3.48188509 - 11 O 8.0000 1.89426283 4.51872575 6.14598189 - 12 O 8.0000 0.63501824 5.80348374 9.56478604 - 13 O 8.0000 4.75522687 5.97004488 0.06308094 - 14 O 8.0000 1.27868906 2.09113701 2.33145269 - 15 O 8.0000 4.11155605 9.68239161 7.29641430 - 16 O 8.0000 4.62569806 11.29039977 3.59608979 - 17 O 8.0000 0.76454704 0.48312885 6.03177720 - 18 O 8.0000 0.14093422 7.70552063 5.64955430 - 19 O 8.0000 5.24931088 4.06800798 3.97831269 - 20 H 1.0000 5.60203428 9.23287693 4.86808152 - 21 H 1.0000 -0.21178917 2.54065169 4.75978547 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.881 beta= 97.788 gamma= 89.101 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.881 beta= 97.788 gamma= 89.101 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174033 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085269657E+03 -0.41987E-07 0.15007E-05 - 20 -0.2085269658E+03 -0.19849E-08 0.71913E-08 - 30 -0.2085269658E+03 -0.96134E-09 0.15380E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085269658E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2410052754E+02 ( 0.50209E+00/electron) - hartree energy : 0.4599066138E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249229339E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020151115E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474086604E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441561334E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262749243E+01 ( -0.67974E-01/electron) - V_Coul (planewave) : 0.9198132275E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787057297E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365053486E+00 - - orbital energies: - 0.7045998E+00 ( 19.173eV) - 0.6092748E+00 ( 16.579eV) - 0.5774855E+00 ( 15.714eV) - 0.5606098E+00 ( 15.255eV) - 0.5546796E+00 ( 15.094eV) - 0.5457890E+00 ( 14.852eV) - 0.5417447E+00 ( 14.742eV) - 0.5413150E+00 ( 14.730eV) - 0.5276211E+00 ( 14.357eV) - 0.5140980E+00 ( 13.989eV) - 0.5044379E+00 ( 13.727eV) - 0.4940630E+00 ( 13.444eV) - 0.4723596E+00 ( 12.854eV) - 0.4641640E+00 ( 12.631eV) - 0.4634228E+00 ( 12.610eV) - 0.4315257E+00 ( 11.743eV) - 0.4241819E+00 ( 11.543eV) - 0.4178557E+00 ( 11.371eV) - 0.4009531E+00 ( 10.911eV) - 0.3901477E+00 ( 10.617eV) - 0.3604901E+00 ( 9.810eV) - 0.3534634E+00 ( 9.618eV) - 0.3402136E+00 ( 9.258eV) - 0.3258204E+00 ( 8.866eV) - 0.3209778E+00 ( 8.734eV) - 0.3185899E+00 ( 8.669eV) - 0.3148006E+00 ( 8.566eV) - 0.2973333E+00 ( 8.091eV) - 0.2718085E+00 ( 7.396eV) - 0.2333873E+00 ( 6.351eV) - 0.2113915E+00 ( 5.752eV) - 0.2030322E+00 ( 5.525eV) - 0.1824888E+00 ( 4.966eV) - 0.1819601E+00 ( 4.951eV) - 0.1676598E+00 ( 4.562eV) - 0.1547770E+00 ( 4.212eV) - -0.5804031E-01 ( -1.579eV) - -0.9411451E-01 ( -2.561eV) - -0.1154055E+00 ( -3.140eV) - -0.1300785E+00 ( -3.540eV) - -0.1375693E+00 ( -3.743eV) - -0.1425218E+00 ( -3.878eV) - -0.1748105E+00 ( -4.757eV) - -0.2278615E+00 ( -6.200eV) - -0.2528833E+00 ( -6.881eV) - -0.2836762E+00 ( -7.719eV) - -0.3126477E+00 ( -8.508eV) - -0.3986503E+00 ( -10.848eV) - - Total PSPW energy : -0.2085269658E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00138 0.00380 0.00252 ) - 2 Si ( 0.00138 -0.00380 -0.00252 ) - 3 Si ( 0.00298 -0.00542 -0.00049 ) - 4 Si ( -0.00298 0.00542 0.00049 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00428 -0.00361 -0.00448 ) - 7 Mg ( 0.00428 0.00361 0.00448 ) - 8 O ( -0.00003 0.00795 -0.00456 ) - 9 O ( 0.00003 -0.00795 0.00456 ) - 10 O ( -0.00205 -0.00307 -0.00163 ) - 11 O ( 0.00205 0.00307 0.00163 ) - 12 O ( -0.00271 0.00470 -0.00828 ) - 13 O ( 0.00271 -0.00470 0.00828 ) - 14 O ( -0.00081 0.00307 0.00312 ) - 15 O ( 0.00081 -0.00307 -0.00312 ) - 16 O ( -0.00058 -0.00205 0.00382 ) - 17 O ( 0.00058 0.00205 -0.00382 ) - 18 O ( 0.00410 -0.00611 0.00053 ) - 19 O ( -0.00410 0.00611 -0.00053 ) - 20 H ( -0.00012 0.00148 0.00129 ) - 21 H ( 0.00012 -0.00148 -0.00129 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.285650E-01 - |F|/nion = 0.136024E-02 - max|Fatom|= 0.989676E-02 ( 0.509eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00131 -0.00985 0.01069 ) - ( -0.01867 0.00919 -0.01865 ) - ( 0.01572 -0.01665 0.00206 ) - =================================================== - |S| = 0.39017E-01 - pressure = 0.331E-02 au - = 0.975E+00 Mbar - = 0.975E+02 GPa - = 0.962E+06 atm - - - dE/da = -0.00160 - dE/db = 0.00919 - dE/dc = -0.00076 - dE/dalpha = 0.18436 - dE/dbeta = -0.10599 - dE/dgamma = 0.13326 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306762E+01 - main loop : 0.122231E+02 - epilogue : 0.364389E-01 - total : 0.153272E+02 - cputime/step: 0.239669E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.891774E-01 0.174858E-02 - dot products : 0.153562E+01 0.301101E-01 - geodesic : 0.127379E+01 0.249762E-01 - ffm_dgemm : 0.272285E+00 0.533892E-02 - fmf_dgemm : 0.106356E+01 0.208540E-01 - m_diagonalize : 0.263028E-01 0.515741E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180579E+00 0.354076E-02 - local pseudopotentials : 0.439858E-02 0.862468E-04 - non-local pseudopotentials : 0.205229E+01 0.402410E-01 - hartree potentials : 0.676870E-02 0.132720E-03 - ion-ion interaction : 0.183259E+01 0.359331E-01 - structure factors : 0.774646E-01 0.151891E-02 - phase factors : 0.610352E-04 0.119677E-05 - masking and packing : 0.285645E+00 0.560088E-02 - queue fft : 0.240993E+01 0.472536E-01 - queue fft (serial) : 0.130778E+01 0.256427E-01 - queue fft (message passing): 0.915213E+00 0.179454E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:47:09 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 62 -208.52696577 -1.2D-05 0.18436 0.04535 0.00001 0.00004 3381.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99962455246190 48.00000000000001 3.7544753809726217E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.114 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.366 0.775 9.617 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.010 0.573 -0.048 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.965 c= 9.745 - alpha= 85.440 beta= 97.981 gamma= 89.028 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64236117 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084981810E+03 -0.23846E-04 0.22046E-02 - 20 -0.2084982211E+03 -0.27503E-06 0.94520E-06 - 30 -0.2084982217E+03 -0.67024E-08 0.15911E-07 - 40 -0.2084982217E+03 -0.95996E-09 0.45335E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084982217E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2417337427E+02 ( 0.50361E+00/electron) - hartree energy : 0.4596095625E+02 ( 0.95752E+00/electron) - exc-corr energy : -0.5249681490E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020897914E+03 ( -0.96233E+01/ion) - - kinetic (planewave) : 0.1473828416E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440252913E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3230122017E+01 ( -0.67294E-01/electron) - V_Coul (planewave) : 0.9192191250E+02 ( 0.19150E+01/electron) - V_xc. (planewave) : -0.6787596660E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8359824386E+00 - - orbital energies: - 0.7046924E+00 ( 19.176eV) - 0.6099008E+00 ( 16.596eV) - 0.5769542E+00 ( 15.700eV) - 0.5616573E+00 ( 15.284eV) - 0.5577567E+00 ( 15.177eV) - 0.5465047E+00 ( 14.871eV) - 0.5438801E+00 ( 14.800eV) - 0.5430587E+00 ( 14.777eV) - 0.5294858E+00 ( 14.408eV) - 0.5141420E+00 ( 13.991eV) - 0.5051343E+00 ( 13.746eV) - 0.4939623E+00 ( 13.442eV) - 0.4726283E+00 ( 12.861eV) - 0.4656137E+00 ( 12.670eV) - 0.4635796E+00 ( 12.615eV) - 0.4325655E+00 ( 11.771eV) - 0.4249899E+00 ( 11.565eV) - 0.4203066E+00 ( 11.437eV) - 0.4015430E+00 ( 10.927eV) - 0.3918456E+00 ( 10.663eV) - 0.3621711E+00 ( 9.855eV) - 0.3537997E+00 ( 9.627eV) - 0.3405623E+00 ( 9.267eV) - 0.3272270E+00 ( 8.904eV) - 0.3210508E+00 ( 8.736eV) - 0.3186555E+00 ( 8.671eV) - 0.3158921E+00 ( 8.596eV) - 0.2977467E+00 ( 8.102eV) - 0.2728892E+00 ( 7.426eV) - 0.2335715E+00 ( 6.356eV) - 0.2112073E+00 ( 5.747eV) - 0.2036993E+00 ( 5.543eV) - 0.1825631E+00 ( 4.968eV) - 0.1822151E+00 ( 4.958eV) - 0.1686496E+00 ( 4.589eV) - 0.1560541E+00 ( 4.246eV) - -0.5682562E-01 ( -1.546eV) - -0.9261545E-01 ( -2.520eV) - -0.1155721E+00 ( -3.145eV) - -0.1299126E+00 ( -3.535eV) - -0.1371914E+00 ( -3.733eV) - -0.1427412E+00 ( -3.884eV) - -0.1744659E+00 ( -4.747eV) - -0.2267678E+00 ( -6.171eV) - -0.2534797E+00 ( -6.898eV) - -0.2829765E+00 ( -7.700eV) - -0.3105941E+00 ( -8.452eV) - -0.3983263E+00 ( -10.839eV) - - Total PSPW energy : -0.2084982217E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308829E+01 - main loop : 0.122319E+02 - epilogue : 0.385971E-01 - total : 0.153587E+02 - cputime/step: 0.147372E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103669E+00 0.124902E-02 - dot products : 0.219871E+01 0.264904E-01 - geodesic : 0.222422E+01 0.267978E-01 - ffm_dgemm : 0.438062E+00 0.527786E-02 - fmf_dgemm : 0.175714E+01 0.211703E-01 - m_diagonalize : 0.430057E-01 0.518141E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293998E+00 0.354214E-02 - local pseudopotentials : 0.573874E-03 0.691414E-05 - non-local pseudopotentials : 0.279192E+01 0.336376E-01 - hartree potentials : 0.113733E-01 0.137027E-03 - ion-ion interaction : 0.118246E+01 0.142465E-01 - structure factors : 0.890262E-01 0.107260E-02 - phase factors : 0.603199E-04 0.726746E-06 - masking and packing : 0.432485E+00 0.521067E-02 - queue fft : 0.395889E+01 0.476974E-01 - queue fft (serial) : 0.213559E+01 0.257299E-01 - queue fft (message passing): 0.152528E+01 0.183769E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:47:24 2011 <<< - Line search: - step= 1.00 grad=-2.7D-03 hess= 3.1D-02 energy= -208.498222 mode=bracket - new step= 0.04 predicted energy= -208.527023 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991371577958 48.00000000000000 8.6284220415677737E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.862 beta= 97.796 gamma= 89.098 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64176612 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250233E+03 -0.22876E-04 0.20615E-02 - 20 -0.2085250617E+03 -0.25341E-06 0.86659E-06 - 30 -0.2085250621E+03 -0.53303E-08 0.12226E-07 - 40 -0.2085250622E+03 -0.73757E-09 0.37053E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250622E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410374250E+02 ( 0.50216E+00/electron) - hartree energy : 0.4598877030E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249231599E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020182945E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474045306E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441489806E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258771911E+01 ( -0.67891E-01/electron) - V_Coul (planewave) : 0.9197754059E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787057614E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364789576E+00 - - orbital energies: - 0.7045967E+00 ( 19.173eV) - 0.6092996E+00 ( 16.580eV) - 0.5774755E+00 ( 15.714eV) - 0.5606036E+00 ( 15.255eV) - 0.5547207E+00 ( 15.095eV) - 0.5458131E+00 ( 14.852eV) - 0.5418752E+00 ( 14.745eV) - 0.5416728E+00 ( 14.740eV) - 0.5276759E+00 ( 14.359eV) - 0.5140814E+00 ( 13.989eV) - 0.5044555E+00 ( 13.727eV) - 0.4940752E+00 ( 13.445eV) - 0.4723489E+00 ( 12.853eV) - 0.4642196E+00 ( 12.632eV) - 0.4634599E+00 ( 12.611eV) - 0.4315676E+00 ( 11.744eV) - 0.4241531E+00 ( 11.542eV) - 0.4179774E+00 ( 11.374eV) - 0.4010415E+00 ( 10.913eV) - 0.3902142E+00 ( 10.618eV) - 0.3605476E+00 ( 9.811eV) - 0.3535511E+00 ( 9.621eV) - 0.3402222E+00 ( 9.258eV) - 0.3258812E+00 ( 8.868eV) - 0.3209753E+00 ( 8.734eV) - 0.3185905E+00 ( 8.669eV) - 0.3148592E+00 ( 8.568eV) - 0.2973642E+00 ( 8.092eV) - 0.2718216E+00 ( 7.397eV) - 0.2333677E+00 ( 6.350eV) - 0.2113993E+00 ( 5.753eV) - 0.2030769E+00 ( 5.526eV) - 0.1824793E+00 ( 4.966eV) - 0.1819691E+00 ( 4.952eV) - 0.1676974E+00 ( 4.563eV) - 0.1548183E+00 ( 4.213eV) - -0.5800836E-01 ( -1.579eV) - -0.9408106E-01 ( -2.560eV) - -0.1154214E+00 ( -3.141eV) - -0.1300825E+00 ( -3.540eV) - -0.1375586E+00 ( -3.743eV) - -0.1425389E+00 ( -3.879eV) - -0.1748044E+00 ( -4.757eV) - -0.2278225E+00 ( -6.199eV) - -0.2529103E+00 ( -6.882eV) - -0.2836498E+00 ( -7.719eV) - -0.3125619E+00 ( -8.505eV) - -0.3986372E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250622E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309217E+01 - main loop : 0.121405E+02 - epilogue : 0.354209E-01 - total : 0.152681E+02 - cputime/step: 0.148055E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.984657E-01 0.120080E-02 - dot products : 0.226499E+01 0.276218E-01 - geodesic : 0.216350E+01 0.263841E-01 - ffm_dgemm : 0.431741E+00 0.526514E-02 - fmf_dgemm : 0.173389E+01 0.211450E-01 - m_diagonalize : 0.416110E-01 0.507451E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.289778E+00 0.353388E-02 - local pseudopotentials : 0.573158E-03 0.698973E-05 - non-local pseudopotentials : 0.295142E+01 0.359929E-01 - hartree potentials : 0.117013E-01 0.142699E-03 - ion-ion interaction : 0.118231E+01 0.144184E-01 - structure factors : 0.928700E-01 0.113256E-02 - phase factors : 0.581741E-04 0.709441E-06 - masking and packing : 0.392246E+00 0.478348E-02 - queue fft : 0.376591E+01 0.459257E-01 - queue fft (serial) : 0.205800E+01 0.250976E-01 - queue fft (message passing): 0.140869E+01 0.171791E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:47:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.876 beta= 97.790 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174677 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249763E+03 -0.20848E-07 0.23123E-05 - 20 -0.2085249764E+03 -0.79314E-09 0.67205E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249764E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410165250E+02 ( 0.50212E+00/electron) - hartree energy : 0.4598889265E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249198880E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020159072E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474028540E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441505093E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258317716E+01 ( -0.67882E-01/electron) - V_Coul (planewave) : 0.9197778530E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787015975E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364912765E+00 - - orbital energies: - 0.7045942E+00 ( 19.173eV) - 0.6092714E+00 ( 16.579eV) - 0.5774873E+00 ( 15.714eV) - 0.5605880E+00 ( 15.254eV) - 0.5546756E+00 ( 15.094eV) - 0.5457840E+00 ( 14.852eV) - 0.5418219E+00 ( 14.744eV) - 0.5416386E+00 ( 14.739eV) - 0.5276161E+00 ( 14.357eV) - 0.5140796E+00 ( 13.989eV) - 0.5044286E+00 ( 13.726eV) - 0.4940679E+00 ( 13.444eV) - 0.4723472E+00 ( 12.853eV) - 0.4641839E+00 ( 12.631eV) - 0.4634452E+00 ( 12.611eV) - 0.4315398E+00 ( 11.743eV) - 0.4241386E+00 ( 11.541eV) - 0.4179240E+00 ( 11.372eV) - 0.4010331E+00 ( 10.913eV) - 0.3901710E+00 ( 10.617eV) - 0.3605091E+00 ( 9.810eV) - 0.3535621E+00 ( 9.621eV) - 0.3402025E+00 ( 9.257eV) - 0.3258416E+00 ( 8.867eV) - 0.3209817E+00 ( 8.734eV) - 0.3185863E+00 ( 8.669eV) - 0.3148250E+00 ( 8.567eV) - 0.2973488E+00 ( 8.091eV) - 0.2718023E+00 ( 7.396eV) - 0.2333632E+00 ( 6.350eV) - 0.2114007E+00 ( 5.753eV) - 0.2030572E+00 ( 5.526eV) - 0.1824751E+00 ( 4.965eV) - 0.1819592E+00 ( 4.951eV) - 0.1676787E+00 ( 4.563eV) - 0.1547738E+00 ( 4.212eV) - -0.5805213E-01 ( -1.580eV) - -0.9413392E-01 ( -2.562eV) - -0.1154251E+00 ( -3.141eV) - -0.1300972E+00 ( -3.540eV) - -0.1375785E+00 ( -3.744eV) - -0.1425386E+00 ( -3.879eV) - -0.1748264E+00 ( -4.757eV) - -0.2278635E+00 ( -6.201eV) - -0.2528978E+00 ( -6.882eV) - -0.2836784E+00 ( -7.719eV) - -0.3126322E+00 ( -8.507eV) - -0.3986531E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249764E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307595E+01 - main loop : 0.576067E+01 - epilogue : 0.347710E-01 - total : 0.887139E+01 - cputime/step: 0.151597E+00 ( 38 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.481806E-01 0.126791E-02 - dot products : 0.102726E+01 0.270332E-01 - geodesic : 0.107117E+01 0.281886E-01 - ffm_dgemm : 0.214473E+00 0.564402E-02 - fmf_dgemm : 0.830300E+00 0.218500E-01 - m_diagonalize : 0.212178E-01 0.558364E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.134578E+00 0.354153E-02 - local pseudopotentials : 0.543118E-03 0.142926E-04 - non-local pseudopotentials : 0.127349E+01 0.335129E-01 - hartree potentials : 0.510216E-02 0.134267E-03 - ion-ion interaction : 0.590945E+00 0.155512E-01 - structure factors : 0.434403E-01 0.114317E-02 - phase factors : 0.648499E-04 0.170658E-05 - masking and packing : 0.211698E+00 0.557100E-02 - queue fft : 0.182248E+01 0.479600E-01 - queue fft (serial) : 0.966621E+00 0.254374E-01 - queue fft (message passing): 0.711866E+00 0.187333E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:47:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.331 0.699 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.886 beta= 97.786 gamma= 89.102 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64173389 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085269368E+03 -0.59911E-07 0.24989E-05 - 20 -0.2085269369E+03 -0.25900E-08 0.98443E-08 - 30 -0.2085269369E+03 -0.90685E-09 0.43854E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085269369E+03 ( -0.99299E+01/ion) - total orbital energy: 0.2409982238E+02 ( 0.50208E+00/electron) - hartree energy : 0.4599069282E+02 ( 0.95814E+00/electron) - exc-corr energy : -0.5249218361E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020143159E+03 ( -0.96197E+01/ion) - - kinetic (planewave) : 0.1474080901E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441566320E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3262588373E+01 ( -0.67971E-01/electron) - V_Coul (planewave) : 0.9198138563E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787043304E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8365094998E+00 - - orbital energies: - 0.7045991E+00 ( 19.173eV) - 0.6092653E+00 ( 16.579eV) - 0.5774895E+00 ( 15.714eV) - 0.5606047E+00 ( 15.255eV) - 0.5546646E+00 ( 15.093eV) - 0.5457790E+00 ( 14.852eV) - 0.5417268E+00 ( 14.741eV) - 0.5413033E+00 ( 14.730eV) - 0.5276011E+00 ( 14.357eV) - 0.5140974E+00 ( 13.989eV) - 0.5044288E+00 ( 13.726eV) - 0.4940603E+00 ( 13.444eV) - 0.4723588E+00 ( 12.854eV) - 0.4641523E+00 ( 12.630eV) - 0.4634178E+00 ( 12.610eV) - 0.4315164E+00 ( 11.742eV) - 0.4241770E+00 ( 11.543eV) - 0.4178378E+00 ( 11.370eV) - 0.4009502E+00 ( 10.910eV) - 0.3901332E+00 ( 10.616eV) - 0.3604773E+00 ( 9.809eV) - 0.3534671E+00 ( 9.618eV) - 0.3402070E+00 ( 9.258eV) - 0.3258070E+00 ( 8.866eV) - 0.3209799E+00 ( 8.734eV) - 0.3185884E+00 ( 8.669eV) - 0.3147891E+00 ( 8.566eV) - 0.2973280E+00 ( 8.091eV) - 0.2718021E+00 ( 7.396eV) - 0.2333856E+00 ( 6.351eV) - 0.2113919E+00 ( 5.752eV) - 0.2030255E+00 ( 5.525eV) - 0.1824872E+00 ( 4.966eV) - 0.1819568E+00 ( 4.951eV) - 0.1676536E+00 ( 4.562eV) - 0.1547621E+00 ( 4.211eV) - -0.5805500E-01 ( -1.580eV) - -0.9413234E-01 ( -2.561eV) - -0.1154068E+00 ( -3.140eV) - -0.1300837E+00 ( -3.540eV) - -0.1375759E+00 ( -3.744eV) - -0.1425219E+00 ( -3.878eV) - -0.1748178E+00 ( -4.757eV) - -0.2278752E+00 ( -6.201eV) - -0.2528793E+00 ( -6.881eV) - -0.2836858E+00 ( -7.720eV) - -0.3126713E+00 ( -8.508eV) - -0.3986557E+00 ( -10.848eV) - - Total PSPW energy : -0.2085269369E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307491E+01 - main loop : 0.833945E+01 - epilogue : 0.347581E-01 - total : 0.114491E+02 - cputime/step: 0.148919E+00 ( 56 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.680323E-01 0.121486E-02 - dot products : 0.157433E+01 0.281130E-01 - geodesic : 0.149041E+01 0.266145E-01 - ffm_dgemm : 0.276140E+00 0.493107E-02 - fmf_dgemm : 0.109393E+01 0.195344E-01 - m_diagonalize : 0.272360E-01 0.486357E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198334E+00 0.354169E-02 - local pseudopotentials : 0.555038E-03 0.991140E-05 - non-local pseudopotentials : 0.198730E+01 0.354875E-01 - hartree potentials : 0.777864E-02 0.138904E-03 - ion-ion interaction : 0.886154E+00 0.158242E-01 - structure factors : 0.666845E-01 0.119079E-02 - phase factors : 0.548363E-04 0.979219E-06 - masking and packing : 0.269869E+00 0.481908E-02 - queue fft : 0.255948E+01 0.457050E-01 - queue fft (serial) : 0.141293E+01 0.252308E-01 - queue fft (message passing): 0.944073E+00 0.168585E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995454303033 47.99999999999999 4.5456969665735869E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.876 beta= 97.790 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174677 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249764E+03 -0.44623E-07 0.14574E-05 - 20 -0.2085249765E+03 -0.18241E-08 0.67823E-08 - 30 -0.2085249766E+03 -0.91960E-09 0.16769E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249766E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410159968E+02 ( 0.50212E+00/electron) - hartree energy : 0.4598889849E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249199660E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020158509E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474028851E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441505983E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258314354E+01 ( -0.67882E-01/electron) - V_Coul (planewave) : 0.9197779698E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787016974E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364916693E+00 - - orbital energies: - 0.7045948E+00 ( 19.173eV) - 0.6092714E+00 ( 16.579eV) - 0.5774870E+00 ( 15.714eV) - 0.5605880E+00 ( 15.254eV) - 0.5546749E+00 ( 15.094eV) - 0.5457828E+00 ( 14.852eV) - 0.5418217E+00 ( 14.744eV) - 0.5416379E+00 ( 14.739eV) - 0.5276156E+00 ( 14.357eV) - 0.5140790E+00 ( 13.989eV) - 0.5044269E+00 ( 13.726eV) - 0.4940679E+00 ( 13.444eV) - 0.4723460E+00 ( 12.853eV) - 0.4641832E+00 ( 12.631eV) - 0.4634440E+00 ( 12.611eV) - 0.4315393E+00 ( 11.743eV) - 0.4241383E+00 ( 11.541eV) - 0.4179240E+00 ( 11.372eV) - 0.4010320E+00 ( 10.913eV) - 0.3901700E+00 ( 10.617eV) - 0.3605090E+00 ( 9.810eV) - 0.3535611E+00 ( 9.621eV) - 0.3402030E+00 ( 9.257eV) - 0.3258411E+00 ( 8.867eV) - 0.3209815E+00 ( 8.734eV) - 0.3185857E+00 ( 8.669eV) - 0.3148246E+00 ( 8.567eV) - 0.2973480E+00 ( 8.091eV) - 0.2718021E+00 ( 7.396eV) - 0.2333631E+00 ( 6.350eV) - 0.2114002E+00 ( 5.753eV) - 0.2030566E+00 ( 5.525eV) - 0.1824749E+00 ( 4.965eV) - 0.1819590E+00 ( 4.951eV) - 0.1676780E+00 ( 4.563eV) - 0.1547720E+00 ( 4.212eV) - -0.5805292E-01 ( -1.580eV) - -0.9413412E-01 ( -2.562eV) - -0.1154249E+00 ( -3.141eV) - -0.1300979E+00 ( -3.540eV) - -0.1375793E+00 ( -3.744eV) - -0.1425386E+00 ( -3.879eV) - -0.1748277E+00 ( -4.757eV) - -0.2278642E+00 ( -6.201eV) - -0.2528984E+00 ( -6.882eV) - -0.2836788E+00 ( -7.719eV) - -0.3126342E+00 ( -8.507eV) - -0.3986538E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249766E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308844E+01 - main loop : 0.749840E+01 - epilogue : 0.381260E-01 - total : 0.106250E+02 - cputime/step: 0.149968E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.640674E-01 0.128135E-02 - dot products : 0.126229E+01 0.252459E-01 - geodesic : 0.130335E+01 0.260671E-01 - ffm_dgemm : 0.281430E+00 0.562860E-02 - fmf_dgemm : 0.109094E+01 0.218188E-01 - m_diagonalize : 0.272176E-01 0.544353E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177126E+00 0.354252E-02 - local pseudopotentials : 0.693083E-03 0.138617E-04 - non-local pseudopotentials : 0.160768E+01 0.321536E-01 - hartree potentials : 0.637817E-02 0.127563E-03 - ion-ion interaction : 0.886694E+00 0.177339E-01 - structure factors : 0.597999E-01 0.119600E-02 - phase factors : 0.560284E-04 0.112057E-05 - masking and packing : 0.289541E+00 0.579082E-02 - queue fft : 0.243270E+01 0.486541E-01 - queue fft (serial) : 0.127831E+01 0.255663E-01 - queue fft (message passing): 0.962914E+00 0.192583E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:10 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.876 beta= 97.790 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174677 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249769E+03 -0.17006E-09 0.18930E-07 - 20 -0.2085249769E+03 -0.12429E-09 0.12337E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249769E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410150984E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598892750E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249201556E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020157383E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474029895E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441507961E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258343882E+01 ( -0.67882E-01/electron) - V_Coul (planewave) : 0.9197785499E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787019462E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364923946E+00 - - orbital energies: - 0.7045964E+00 ( 19.173eV) - 0.6092718E+00 ( 16.579eV) - 0.5774867E+00 ( 15.714eV) - 0.5605881E+00 ( 15.254eV) - 0.5546738E+00 ( 15.094eV) - 0.5457807E+00 ( 14.852eV) - 0.5418213E+00 ( 14.744eV) - 0.5416369E+00 ( 14.739eV) - 0.5276145E+00 ( 14.357eV) - 0.5140781E+00 ( 13.989eV) - 0.5044235E+00 ( 13.726eV) - 0.4940682E+00 ( 13.444eV) - 0.4723441E+00 ( 12.853eV) - 0.4641816E+00 ( 12.631eV) - 0.4634416E+00 ( 12.611eV) - 0.4315383E+00 ( 11.743eV) - 0.4241384E+00 ( 11.541eV) - 0.4179240E+00 ( 11.372eV) - 0.4010302E+00 ( 10.913eV) - 0.3901681E+00 ( 10.617eV) - 0.3605089E+00 ( 9.810eV) - 0.3535590E+00 ( 9.621eV) - 0.3402041E+00 ( 9.257eV) - 0.3258403E+00 ( 8.867eV) - 0.3209812E+00 ( 8.734eV) - 0.3185846E+00 ( 8.669eV) - 0.3148238E+00 ( 8.567eV) - 0.2973468E+00 ( 8.091eV) - 0.2718021E+00 ( 7.396eV) - 0.2333632E+00 ( 6.350eV) - 0.2113996E+00 ( 5.753eV) - 0.2030555E+00 ( 5.525eV) - 0.1824748E+00 ( 4.965eV) - 0.1819585E+00 ( 4.951eV) - 0.1676764E+00 ( 4.563eV) - 0.1547682E+00 ( 4.211eV) - -0.5805476E-01 ( -1.580eV) - -0.9413433E-01 ( -2.562eV) - -0.1154243E+00 ( -3.141eV) - -0.1300990E+00 ( -3.540eV) - -0.1375804E+00 ( -3.744eV) - -0.1425384E+00 ( -3.879eV) - -0.1748301E+00 ( -4.757eV) - -0.2278652E+00 ( -6.201eV) - -0.2528993E+00 ( -6.882eV) - -0.2836794E+00 ( -7.719eV) - -0.3126379E+00 ( -8.507eV) - -0.3986551E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249769E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223414E+00 - main loop : 0.426761E+01 - epilogue : 0.361311E-01 - total : 0.452716E+01 - cputime/step: 0.158060E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.344186E-01 0.127476E-02 - dot products : 0.750316E+00 0.277895E-01 - geodesic : 0.669378E+00 0.247918E-01 - ffm_dgemm : 0.133356E+00 0.493910E-02 - fmf_dgemm : 0.530903E+00 0.196631E-01 - m_diagonalize : 0.133102E-01 0.492970E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.952692E-01 0.352849E-02 - local pseudopotentials : 0.619173E-03 0.229323E-04 - non-local pseudopotentials : 0.101844E+01 0.377200E-01 - hartree potentials : 0.375032E-02 0.138901E-03 - ion-ion interaction : 0.590436E+00 0.218680E-01 - structure factors : 0.393267E-01 0.145654E-02 - phase factors : 0.638962E-04 0.236653E-05 - masking and packing : 0.140268E+00 0.519512E-02 - queue fft : 0.124391E+01 0.460707E-01 - queue fft (serial) : 0.677845E+00 0.251054E-01 - queue fft (message passing): 0.467225E+00 0.173046E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:15 2011 <<< -warning: line search wanted E= -208.527023 found E= -208.525062 Giving up search, set alpha= 0.01 - - -------- - Step 63 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00531699 5.48707304 3.04645739 - 2 Si 14.0000 4.38474757 6.28688574 6.58135493 - 3 Si 14.0000 1.98580822 10.00035714 3.33663158 - 4 Si 14.0000 3.40425634 1.77360164 6.29118074 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28366109 9.13416455 8.75622847 - 7 Mg 12.0000 4.10640346 2.63979423 0.87158384 - 8 O 8.0000 0.11608700 8.30381249 1.66240395 - 9 O 8.0000 5.27397755 3.47014629 7.96540837 - 10 O 8.0000 3.49592724 7.25492825 3.48186059 - 11 O 8.0000 1.89413732 4.51903054 6.14595172 - 12 O 8.0000 0.63481266 5.80386958 9.56471444 - 13 O 8.0000 4.75525190 5.97008920 0.06309787 - 14 O 8.0000 1.27863563 2.09124861 2.33145676 - 15 O 8.0000 4.11142893 9.68271018 7.29635556 - 16 O 8.0000 4.62563721 11.29055527 3.59608648 - 17 O 8.0000 0.76442734 0.48340351 6.03172583 - 18 O 8.0000 0.14084390 7.70574568 5.64949170 - 19 O 8.0000 5.24922066 4.06821310 3.97832062 - 20 H 1.0000 5.60190060 9.23321628 4.86805271 - 21 H 1.0000 -0.21183605 2.54074250 4.75975960 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.879 beta= 97.789 gamma= 89.100 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.700 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.879 beta= 97.789 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64174355 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249619E+03 -0.65563E-09 0.81140E-07 - 20 -0.2085249619E+03 -0.40680E-09 0.23248E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085249619E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410129099E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598889871E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249193192E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020155093E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474025504E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441507438E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258225885E+01 ( -0.67880E-01/electron) - V_Coul (planewave) : 0.9197779741E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787008707E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364933922E+00 - - orbital energies: - 0.7045939E+00 ( 19.173eV) - 0.6092667E+00 ( 16.579eV) - 0.5774890E+00 ( 15.714eV) - 0.5605854E+00 ( 15.254eV) - 0.5546680E+00 ( 15.093eV) - 0.5457792E+00 ( 14.852eV) - 0.5418125E+00 ( 14.744eV) - 0.5416325E+00 ( 14.739eV) - 0.5276057E+00 ( 14.357eV) - 0.5140793E+00 ( 13.989eV) - 0.5044240E+00 ( 13.726eV) - 0.4940667E+00 ( 13.444eV) - 0.4723469E+00 ( 12.853eV) - 0.4641779E+00 ( 12.631eV) - 0.4634427E+00 ( 12.611eV) - 0.4315352E+00 ( 11.743eV) - 0.4241361E+00 ( 11.541eV) - 0.4179149E+00 ( 11.372eV) - 0.4010315E+00 ( 10.913eV) - 0.3901634E+00 ( 10.617eV) - 0.3605026E+00 ( 9.810eV) - 0.3535639E+00 ( 9.621eV) - 0.3401990E+00 ( 9.257eV) - 0.3258350E+00 ( 8.866eV) - 0.3209826E+00 ( 8.734eV) - 0.3185855E+00 ( 8.669eV) - 0.3148191E+00 ( 8.567eV) - 0.2973459E+00 ( 8.091eV) - 0.2717991E+00 ( 7.396eV) - 0.2333626E+00 ( 6.350eV) - 0.2114008E+00 ( 5.753eV) - 0.2030538E+00 ( 5.525eV) - 0.1824744E+00 ( 4.965eV) - 0.1819576E+00 ( 4.951eV) - 0.1676753E+00 ( 4.563eV) - 0.1547657E+00 ( 4.211eV) - -0.5806033E-01 ( -1.580eV) - -0.9414285E-01 ( -2.562eV) - -0.1154257E+00 ( -3.141eV) - -0.1300996E+00 ( -3.540eV) - -0.1375818E+00 ( -3.744eV) - -0.1425386E+00 ( -3.879eV) - -0.1748300E+00 ( -4.757eV) - -0.2278703E+00 ( -6.201eV) - -0.2528957E+00 ( -6.882eV) - -0.2836831E+00 ( -7.719eV) - -0.3126449E+00 ( -8.508eV) - -0.3986560E+00 ( -10.848eV) - - Total PSPW energy : -0.2085249619E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00134 0.00416 0.00230 ) - 2 Si ( 0.00134 -0.00416 -0.00230 ) - 3 Si ( 0.00302 -0.00507 -0.00062 ) - 4 Si ( -0.00302 0.00507 0.00062 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00426 -0.00359 -0.00449 ) - 7 Mg ( 0.00426 0.00359 0.00449 ) - 8 O ( -0.00029 0.00635 -0.00370 ) - 9 O ( 0.00029 -0.00635 0.00370 ) - 10 O ( -0.00198 -0.00318 -0.00179 ) - 11 O ( 0.00198 0.00318 0.00179 ) - 12 O ( -0.00276 0.00450 -0.00797 ) - 13 O ( 0.00276 -0.00450 0.00797 ) - 14 O ( -0.00080 0.00331 0.00309 ) - 15 O ( 0.00080 -0.00331 -0.00309 ) - 16 O ( -0.00031 -0.00079 0.00290 ) - 17 O ( 0.00031 0.00079 -0.00290 ) - 18 O ( 0.00421 -0.00535 0.00019 ) - 19 O ( -0.00421 0.00535 -0.00019 ) - 20 H ( -0.00015 0.00132 0.00135 ) - 21 H ( 0.00015 -0.00132 -0.00135 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.266001E-01 - |F|/nion = 0.126667E-02 - max|Fatom|= 0.955940E-02 ( 0.492eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00159 -0.00961 0.01055 ) - ( -0.01847 0.01044 -0.01949 ) - ( 0.01555 -0.01741 0.00224 ) - =================================================== - |S| = 0.39827E-01 - pressure = 0.370E-02 au - = 0.109E+01 Mbar - = 0.109E+03 GPa - = 0.107E+07 atm - - - dE/da = -0.00188 - dE/db = 0.01044 - dE/dc = -0.00063 - dE/dalpha = 0.19272 - dE/dbeta = -0.10483 - dE/dgamma = 0.13183 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306219E+01 - main loop : 0.898866E+01 - epilogue : 0.369830E-01 - total : 0.120878E+02 - cputime/step: 0.321024E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.611763E-01 0.218487E-02 - dot products : 0.979866E+00 0.349952E-01 - geodesic : 0.674852E+00 0.241018E-01 - ffm_dgemm : 0.133483E+00 0.476726E-02 - fmf_dgemm : 0.535743E+00 0.191337E-01 - m_diagonalize : 0.137236E-01 0.490129E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.989418E-01 0.353364E-02 - local pseudopotentials : 0.443935E-02 0.158548E-03 - non-local pseudopotentials : 0.137930E+01 0.492607E-01 - hartree potentials : 0.384593E-02 0.137355E-03 - ion-ion interaction : 0.153491E+01 0.548183E-01 - structure factors : 0.559399E-01 0.199785E-02 - phase factors : 0.700951E-04 0.250340E-05 - masking and packing : 0.161323E+00 0.576152E-02 - queue fft : 0.130207E+01 0.465024E-01 - queue fft (serial) : 0.708616E+00 0.253077E-01 - queue fft (message passing): 0.491287E+00 0.175459E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:27 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 63 -208.52496190 2.0D-03 0.19272 0.04389 0.00001 0.00004 3459.6 - ok ok - - Forcing step in negative mode 1 eval=-8.9D+03 grad= 8.2D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-5.1D+02 grad= 1.9D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-8.3D+00 grad= 6.7D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988267385480 48.00000000000000 1.1732614520099105E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.339 0.711 9.626 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.816 beta= 97.830 gamma= 89.090 - omega= 709.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191276 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085153850E+03 -0.35986E-04 0.71216E-02 - 20 -0.2085154476E+03 -0.55762E-06 0.20653E-05 - 30 -0.2085154488E+03 -0.16451E-07 0.31740E-07 - 40 -0.2085154488E+03 -0.64173E-09 0.11925E-08 - 50 -0.2085154488E+03 -0.46485E-09 0.19904E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085154488E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2409361921E+02 ( 0.50195E+00/electron) - hartree energy : 0.4594831442E+02 ( 0.95726E+00/electron) - exc-corr energy : -0.5249698047E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020401222E+03 ( -0.96210E+01/ion) - - kinetic (planewave) : 0.1474051874E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1440892738E+03 ( -0.30019E+01/electron) - V_nl (planewave) : -0.3242574148E+01 ( -0.67554E-01/electron) - V_Coul (planewave) : 0.9189662884E+02 ( 0.19145E+01/electron) - V_xc. (planewave) : -0.6787634908E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8365483628E+00 - - orbital energies: - 0.7067102E+00 ( 19.231eV) - 0.6086803E+00 ( 16.563eV) - 0.5749639E+00 ( 15.646eV) - 0.5605944E+00 ( 15.255eV) - 0.5557418E+00 ( 15.123eV) - 0.5450110E+00 ( 14.831eV) - 0.5419627E+00 ( 14.748eV) - 0.5417849E+00 ( 14.743eV) - 0.5278378E+00 ( 14.363eV) - 0.5120827E+00 ( 13.935eV) - 0.5043099E+00 ( 13.723eV) - 0.4946156E+00 ( 13.459eV) - 0.4719378E+00 ( 12.842eV) - 0.4645455E+00 ( 12.641eV) - 0.4626479E+00 ( 12.589eV) - 0.4304819E+00 ( 11.714eV) - 0.4233372E+00 ( 11.520eV) - 0.4196792E+00 ( 11.420eV) - 0.4005504E+00 ( 10.900eV) - 0.3910430E+00 ( 10.641eV) - 0.3615834E+00 ( 9.839eV) - 0.3538826E+00 ( 9.630eV) - 0.3408881E+00 ( 9.276eV) - 0.3260175E+00 ( 8.871eV) - 0.3203748E+00 ( 8.718eV) - 0.3193179E+00 ( 8.689eV) - 0.3145381E+00 ( 8.559eV) - 0.2979317E+00 ( 8.107eV) - 0.2720844E+00 ( 7.404eV) - 0.2329374E+00 ( 6.339eV) - 0.2109593E+00 ( 5.741eV) - 0.2026786E+00 ( 5.515eV) - 0.1817072E+00 ( 4.945eV) - 0.1808780E+00 ( 4.922eV) - 0.1678439E+00 ( 4.567eV) - 0.1553546E+00 ( 4.227eV) - -0.5821318E-01 ( -1.584eV) - -0.9322370E-01 ( -2.537eV) - -0.1162956E+00 ( -3.165eV) - -0.1305986E+00 ( -3.554eV) - -0.1384389E+00 ( -3.767eV) - -0.1425010E+00 ( -3.878eV) - -0.1754324E+00 ( -4.774eV) - -0.2270847E+00 ( -6.179eV) - -0.2541455E+00 ( -6.916eV) - -0.2835555E+00 ( -7.716eV) - -0.3122266E+00 ( -8.496eV) - -0.3989701E+00 ( -10.857eV) - - Total PSPW energy : -0.2085154488E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309821E+01 - main loop : 0.141664E+02 - epilogue : 0.361018E-01 - total : 0.173007E+02 - cputime/step: 0.147566E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115132E+00 0.119929E-02 - dot products : 0.263957E+01 0.274955E-01 - geodesic : 0.248820E+01 0.259187E-01 - ffm_dgemm : 0.492766E+00 0.513298E-02 - fmf_dgemm : 0.193703E+01 0.201774E-01 - m_diagonalize : 0.478425E-01 0.498359E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339430E+00 0.353573E-02 - local pseudopotentials : 0.602007E-03 0.627091E-05 - non-local pseudopotentials : 0.336706E+01 0.350736E-01 - hartree potentials : 0.131309E-01 0.136780E-03 - ion-ion interaction : 0.147636E+01 0.153787E-01 - structure factors : 0.111178E+00 0.115811E-02 - phase factors : 0.569820E-04 0.593563E-06 - masking and packing : 0.468377E+00 0.487893E-02 - queue fft : 0.443004E+01 0.461462E-01 - queue fft (serial) : 0.242983E+01 0.253108E-01 - queue fft (message passing): 0.165142E+01 0.172023E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:44 2011 <<< - Line search: - step= 0.50 grad=-2.1D-03 hess= 4.2D-02 energy= -208.515449 mode=bracket - new step= 0.02 predicted energy= -208.524987 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.876 beta= 97.791 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64175177 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085249439E+03 -0.36444E-04 0.64413E-02 - 20 -0.2085250079E+03 -0.56036E-06 0.21662E-05 - 30 -0.2085250091E+03 -0.15888E-07 0.32157E-07 - 40 -0.2085250091E+03 -0.47345E-09 0.11682E-08 - 50 -0.2085250091E+03 -0.43471E-09 0.18331E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250091E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410085878E+02 ( 0.50210E+00/electron) - hartree energy : 0.4598721064E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249227802E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020169054E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474039891E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441487022E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258323312E+01 ( -0.67882E-01/electron) - V_Coul (planewave) : 0.9197442127E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787052609E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364979203E+00 - - orbital energies: - 0.7046955E+00 ( 19.176eV) - 0.6092373E+00 ( 16.578eV) - 0.5773657E+00 ( 15.711eV) - 0.5605750E+00 ( 15.254eV) - 0.5547132E+00 ( 15.095eV) - 0.5457409E+00 ( 14.850eV) - 0.5418221E+00 ( 14.744eV) - 0.5416417E+00 ( 14.739eV) - 0.5276132E+00 ( 14.357eV) - 0.5139771E+00 ( 13.986eV) - 0.5044190E+00 ( 13.726eV) - 0.4940974E+00 ( 13.445eV) - 0.4723188E+00 ( 12.853eV) - 0.4641893E+00 ( 12.631eV) - 0.4634059E+00 ( 12.610eV) - 0.4314785E+00 ( 11.741eV) - 0.4240951E+00 ( 11.540eV) - 0.4179992E+00 ( 11.374eV) - 0.4010078E+00 ( 10.912eV) - 0.3901947E+00 ( 10.618eV) - 0.3605420E+00 ( 9.811eV) - 0.3535774E+00 ( 9.621eV) - 0.3402325E+00 ( 9.258eV) - 0.3258414E+00 ( 8.867eV) - 0.3209528E+00 ( 8.734eV) - 0.3186197E+00 ( 8.670eV) - 0.3148038E+00 ( 8.566eV) - 0.2973776E+00 ( 8.092eV) - 0.2718091E+00 ( 7.396eV) - 0.2333434E+00 ( 6.350eV) - 0.2113819E+00 ( 5.752eV) - 0.2030322E+00 ( 5.525eV) - 0.1824385E+00 ( 4.964eV) - 0.1819038E+00 ( 4.950eV) - 0.1676746E+00 ( 4.563eV) - 0.1547975E+00 ( 4.212eV) - -0.5806363E-01 ( -1.580eV) - -0.9409851E-01 ( -2.561eV) - -0.1154641E+00 ( -3.142eV) - -0.1301158E+00 ( -3.541eV) - -0.1376186E+00 ( -3.745eV) - -0.1425334E+00 ( -3.879eV) - -0.1748525E+00 ( -4.758eV) - -0.2278280E+00 ( -6.200eV) - -0.2529519E+00 ( -6.883eV) - -0.2836727E+00 ( -7.719eV) - -0.3126201E+00 ( -8.507eV) - -0.3986672E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250091E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307739E+01 - main loop : 0.143197E+02 - epilogue : 0.356281E-01 - total : 0.174327E+02 - cputime/step: 0.150733E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115312E+00 0.121381E-02 - dot products : 0.269024E+01 0.283183E-01 - geodesic : 0.269548E+01 0.283735E-01 - ffm_dgemm : 0.499845E+00 0.526152E-02 - fmf_dgemm : 0.199998E+01 0.210524E-01 - m_diagonalize : 0.479896E-01 0.505154E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335706E+00 0.353375E-02 - local pseudopotentials : 0.616074E-03 0.648499E-05 - non-local pseudopotentials : 0.337153E+01 0.354898E-01 - hartree potentials : 0.130756E-01 0.137638E-03 - ion-ion interaction : 0.147687E+01 0.155460E-01 - structure factors : 0.110307E+00 0.116112E-02 - phase factors : 0.622272E-04 0.655024E-06 - masking and packing : 0.473749E+00 0.498684E-02 - queue fft : 0.441615E+01 0.464858E-01 - queue fft (serial) : 0.238758E+01 0.251325E-01 - queue fft (message passing): 0.167625E+01 0.176447E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:02 2011 <<< - - -------- - Step 64 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00502814 5.48709311 3.04662136 - 2 Si 14.0000 4.38469150 6.28733144 6.58110433 - 3 Si 14.0000 1.98565310 10.00003257 3.33667734 - 4 Si 14.0000 3.40406654 1.77439198 6.29104834 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28313484 9.13442009 8.75592753 - 7 Mg 12.0000 4.10658479 2.64000446 0.87179816 - 8 O 8.0000 0.11608114 8.30475705 1.66195067 - 9 O 8.0000 5.27363850 3.46966750 7.96577501 - 10 O 8.0000 3.49575940 7.25482503 3.48199596 - 11 O 8.0000 1.89396023 4.51959952 6.14572972 - 12 O 8.0000 0.63440832 5.80411242 9.56445384 - 13 O 8.0000 4.75531132 5.97031213 0.06327185 - 14 O 8.0000 1.27849795 2.09093669 2.33170589 - 15 O 8.0000 4.11122168 9.68348786 7.29601979 - 16 O 8.0000 4.62539648 11.28977947 3.59654465 - 17 O 8.0000 0.76432315 0.48464508 6.03118104 - 18 O 8.0000 0.14071100 7.70574230 5.64929908 - 19 O 8.0000 5.24900864 4.06868225 3.97842661 - 20 H 1.0000 5.60143594 9.23371656 4.86796153 - 21 H 1.0000 -0.21171630 2.54070799 4.75976416 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.876 beta= 97.791 gamma= 89.100 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:02 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.876 beta= 97.791 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64175177 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250091E+03 -0.17901E-09 0.17866E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250091E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410085892E+02 ( 0.50210E+00/electron) - hartree energy : 0.4598721079E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249227806E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020169054E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474039887E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441487022E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258323087E+01 ( -0.67882E-01/electron) - V_Coul (planewave) : 0.9197442157E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787052614E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364979189E+00 - - orbital energies: - 0.7046955E+00 ( 19.176eV) - 0.6092373E+00 ( 16.578eV) - 0.5773657E+00 ( 15.711eV) - 0.5605750E+00 ( 15.254eV) - 0.5547132E+00 ( 15.095eV) - 0.5457409E+00 ( 14.850eV) - 0.5418222E+00 ( 14.744eV) - 0.5416418E+00 ( 14.739eV) - 0.5276132E+00 ( 14.357eV) - 0.5139771E+00 ( 13.986eV) - 0.5044190E+00 ( 13.726eV) - 0.4940974E+00 ( 13.445eV) - 0.4723189E+00 ( 12.853eV) - 0.4641893E+00 ( 12.631eV) - 0.4634059E+00 ( 12.610eV) - 0.4314785E+00 ( 11.741eV) - 0.4240951E+00 ( 11.540eV) - 0.4179992E+00 ( 11.374eV) - 0.4010078E+00 ( 10.912eV) - 0.3901947E+00 ( 10.618eV) - 0.3605420E+00 ( 9.811eV) - 0.3535774E+00 ( 9.621eV) - 0.3402325E+00 ( 9.258eV) - 0.3258414E+00 ( 8.867eV) - 0.3209528E+00 ( 8.734eV) - 0.3186197E+00 ( 8.670eV) - 0.3148038E+00 ( 8.566eV) - 0.2973776E+00 ( 8.092eV) - 0.2718091E+00 ( 7.396eV) - 0.2333434E+00 ( 6.350eV) - 0.2113819E+00 ( 5.752eV) - 0.2030322E+00 ( 5.525eV) - 0.1824385E+00 ( 4.964eV) - 0.1819038E+00 ( 4.950eV) - 0.1676746E+00 ( 4.563eV) - 0.1547975E+00 ( 4.212eV) - -0.5806362E-01 ( -1.580eV) - -0.9409851E-01 ( -2.561eV) - -0.1154641E+00 ( -3.142eV) - -0.1301158E+00 ( -3.541eV) - -0.1376186E+00 ( -3.745eV) - -0.1425334E+00 ( -3.879eV) - -0.1748525E+00 ( -4.758eV) - -0.2278280E+00 ( -6.200eV) - -0.2529519E+00 ( -6.883eV) - -0.2836727E+00 ( -7.719eV) - -0.3126201E+00 ( -8.507eV) - -0.3986672E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250091E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00128 0.00428 0.00210 ) - 2 Si ( 0.00128 -0.00428 -0.00210 ) - 3 Si ( 0.00304 -0.00491 -0.00055 ) - 4 Si ( -0.00304 0.00491 0.00055 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00417 -0.00347 -0.00459 ) - 7 Mg ( 0.00417 0.00347 0.00459 ) - 8 O ( -0.00029 0.00523 -0.00332 ) - 9 O ( 0.00029 -0.00523 0.00332 ) - 10 O ( -0.00199 -0.00304 -0.00194 ) - 11 O ( 0.00199 0.00304 0.00194 ) - 12 O ( -0.00281 0.00472 -0.00780 ) - 13 O ( 0.00281 -0.00472 0.00780 ) - 14 O ( -0.00072 0.00365 0.00295 ) - 15 O ( 0.00072 -0.00365 -0.00295 ) - 16 O ( -0.00013 0.00007 0.00264 ) - 17 O ( 0.00013 -0.00007 -0.00264 ) - 18 O ( 0.00424 -0.00493 0.00019 ) - 19 O ( -0.00424 0.00493 -0.00019 ) - 20 H ( -0.00017 0.00140 0.00132 ) - 21 H ( 0.00017 -0.00140 -0.00132 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.257102E-01 - |F|/nion = 0.122429E-02 - max|Fatom|= 0.953725E-02 ( 0.490eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00163 -0.00961 0.01047 ) - ( -0.01845 0.01038 -0.01934 ) - ( 0.01543 -0.01727 0.00216 ) - =================================================== - |S| = 0.39597E-01 - pressure = 0.364E-02 au - = 0.107E+01 Mbar - = 0.107E+03 GPa - = 0.106E+07 atm - - - dE/da = -0.00192 - dE/db = 0.01038 - dE/dc = -0.00069 - dE/dalpha = 0.19119 - dE/dbeta = -0.10400 - dE/dgamma = 0.13163 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221082E+00 - main loop : 0.557598E+01 - epilogue : 0.351641E-01 - total : 0.583223E+01 - cputime/step: 0.139399E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.322263E-01 0.805658E-02 - dot products : 0.330872E+00 0.827181E-01 - geodesic : 0.432971E-01 0.108243E-01 - ffm_dgemm : 0.132661E-01 0.331652E-02 - fmf_dgemm : 0.396187E-01 0.990468E-02 - m_diagonalize : 0.228930E-02 0.572324E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141418E-01 0.353545E-02 - local pseudopotentials : 0.495887E-02 0.123972E-02 - non-local pseudopotentials : 0.543091E+00 0.135773E+00 - hartree potentials : 0.612974E-03 0.153244E-03 - ion-ion interaction : 0.123956E+01 0.309889E+00 - structure factors : 0.316496E-01 0.791240E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.462589E-01 0.115647E-01 - queue fft : 0.184393E+00 0.460982E-01 - queue fft (serial) : 0.100153E+00 0.250382E-01 - queue fft (message passing): 0.697176E-01 0.174294E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:07 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 64 -208.52500915 -4.7D-05 0.19119 0.04291 0.00003 0.00011 3500.1 - ok ok - - Forcing step in negative mode 1 eval=-5.1D+02 grad= 1.9D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-8.3D+00 grad= 9.4D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979272536043 48.00000000000000 2.0727463957115333E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.110 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.358 0.740 9.621 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.009 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.961 c= 9.745 - alpha= 85.643 beta= 97.938 gamma= 89.061 + lattice: a= 6.724 b= 10.962 c= 9.745 + alpha= 85.601 beta= 97.933 gamma= 89.039 omega= 709.0 density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64240189 + madelung= 1.64230599 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -76442,85 +105152,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:36:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085046240E+03 -0.15940E-04 0.19647E-02 - 20 -0.2085046512E+03 -0.18629E-06 0.67578E-06 - 30 -0.2085046516E+03 -0.43208E-08 0.15391E-07 - 40 -0.2085046516E+03 -0.85249E-09 0.34569E-09 + 10 -0.2085004924E+03 -0.48925E-03 0.92228E-01 + 20 -0.2085012860E+03 -0.47900E-05 0.17332E-04 + 30 -0.2085012948E+03 -0.95302E-07 0.18710E-06 + 40 -0.2085012951E+03 -0.59295E-08 0.50113E-08 + 50 -0.2085012951E+03 -0.93212E-09 0.18517E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:36:20 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085046516E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2416298002E+02 ( 0.50340E+00/electron) - hartree energy : 0.4598449724E+02 ( 0.95801E+00/electron) - exc-corr energy : -0.5249820845E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020628908E+03 ( -0.96220E+01/ion) + total energy : -0.2085012951E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2421791396E+02 ( 0.50454E+00/electron) + hartree energy : 0.4597146851E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5249072095E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2021252880E+03 ( -0.96250E+01/ion) - kinetic (planewave) : 0.1474017491E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1440891346E+03 ( -0.30019E+01/electron) - V_nl (planewave) : -0.3240664138E+01 ( -0.67514E-01/electron) - V_Coul (planewave) : 0.9196899448E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787796481E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8360739939E+00 + kinetic (planewave) : 0.1473746215E+03 ( 0.30703E+01/electron) + V_local (planewave) : -0.1440027694E+03 ( -0.30001E+01/electron) + V_nl (planewave) : -0.3228606805E+01 ( -0.67263E-01/electron) + V_Coul (planewave) : 0.9194293701E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6786826835E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8356710694E+00 orbital energies: - 0.7056079E+00 ( 19.201eV) - 0.6097342E+00 ( 16.592eV) - 0.5768874E+00 ( 15.698eV) - 0.5615024E+00 ( 15.279eV) - 0.5571469E+00 ( 15.161eV) - 0.5466143E+00 ( 14.874eV) - 0.5433562E+00 ( 14.786eV) - 0.5430406E+00 ( 14.777eV) - 0.5291726E+00 ( 14.400eV) - 0.5136907E+00 ( 13.978eV) - 0.5050896E+00 ( 13.744eV) - 0.4943174E+00 ( 13.451eV) - 0.4727378E+00 ( 12.864eV) - 0.4652744E+00 ( 12.661eV) - 0.4636757E+00 ( 12.617eV) - 0.4321721E+00 ( 11.760eV) - 0.4247872E+00 ( 11.559eV) - 0.4199442E+00 ( 11.427eV) - 0.4018345E+00 ( 10.935eV) - 0.3914138E+00 ( 10.651eV) - 0.3619372E+00 ( 9.849eV) - 0.3539566E+00 ( 9.632eV) - 0.3405657E+00 ( 9.267eV) - 0.3268229E+00 ( 8.893eV) - 0.3211148E+00 ( 8.738eV) - 0.3189070E+00 ( 8.678eV) - 0.3155293E+00 ( 8.586eV) - 0.2981957E+00 ( 8.114eV) - 0.2727325E+00 ( 7.421eV) - 0.2334556E+00 ( 6.353eV) - 0.2111651E+00 ( 5.746eV) - 0.2033979E+00 ( 5.535eV) - 0.1824108E+00 ( 4.964eV) - 0.1817742E+00 ( 4.946eV) - 0.1684863E+00 ( 4.585eV) - 0.1557191E+00 ( 4.237eV) - -0.5713756E-01 ( -1.555eV) - -0.9286384E-01 ( -2.527eV) - -0.1156415E+00 ( -3.147eV) - -0.1300033E+00 ( -3.538eV) - -0.1373035E+00 ( -3.736eV) - -0.1422667E+00 ( -3.871eV) - -0.1746714E+00 ( -4.753eV) - -0.2268330E+00 ( -6.172eV) - -0.2531970E+00 ( -6.890eV) - -0.2832618E+00 ( -7.708eV) - -0.3110225E+00 ( -8.463eV) - -0.3984786E+00 ( -10.843eV) + 0.7017031E+00 ( 19.094eV) + 0.6068963E+00 ( 16.515eV) + 0.5781407E+00 ( 15.732eV) + 0.5628257E+00 ( 15.315eV) + 0.5589295E+00 ( 15.209eV) + 0.5460479E+00 ( 14.859eV) + 0.5452768E+00 ( 14.838eV) + 0.5415605E+00 ( 14.737eV) + 0.5321194E+00 ( 14.480eV) + 0.5147747E+00 ( 14.008eV) + 0.5035077E+00 ( 13.701eV) + 0.4945923E+00 ( 13.459eV) + 0.4737369E+00 ( 12.891eV) + 0.4693783E+00 ( 12.773eV) + 0.4614626E+00 ( 12.557eV) + 0.4345597E+00 ( 11.825eV) + 0.4259185E+00 ( 11.590eV) + 0.4192044E+00 ( 11.407eV) + 0.4003047E+00 ( 10.893eV) + 0.3941626E+00 ( 10.726eV) + 0.3631416E+00 ( 9.882eV) + 0.3542206E+00 ( 9.639eV) + 0.3412214E+00 ( 9.285eV) + 0.3259960E+00 ( 8.871eV) + 0.3225575E+00 ( 8.777eV) + 0.3174664E+00 ( 8.639eV) + 0.3168882E+00 ( 8.623eV) + 0.2995116E+00 ( 8.150eV) + 0.2735276E+00 ( 7.443eV) + 0.2337684E+00 ( 6.361eV) + 0.2117407E+00 ( 5.762eV) + 0.2065408E+00 ( 5.620eV) + 0.1829260E+00 ( 4.978eV) + 0.1803517E+00 ( 4.908eV) + 0.1689712E+00 ( 4.598eV) + 0.1575890E+00 ( 4.288eV) + -0.5175570E-01 ( -1.408eV) + -0.9466390E-01 ( -2.576eV) + -0.1154674E+00 ( -3.142eV) + -0.1313147E+00 ( -3.573eV) + -0.1365931E+00 ( -3.717eV) + -0.1444307E+00 ( -3.930eV) + -0.1728853E+00 ( -4.704eV) + -0.2234972E+00 ( -6.082eV) + -0.2524690E+00 ( -6.870eV) + -0.2823761E+00 ( -7.684eV) + -0.3101705E+00 ( -8.440eV) + -0.3969405E+00 ( -10.801eV) - Total PSPW energy : -0.2085046516E+03 + Total PSPW energy : -0.2085012951E+03 === Spin Contamination === @@ -76556,43 +105267,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307950E+01 - main loop : 0.118160E+02 - epilogue : 0.361471E-01 - total : 0.149316E+02 - cputime/step: 0.147700E+00 ( 80 evalulations, 35 linesearches) + prologue : 0.307703E+01 + main loop : 0.179624E+02 + epilogue : 0.364261E-01 + total : 0.210759E+02 + cputime/step: 0.171071E+00 ( 105 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.974340E-01 0.121793E-02 - dot products : 0.215308E+01 0.269135E-01 - geodesic : 0.213028E+01 0.266285E-01 - ffm_dgemm : 0.424716E+00 0.530895E-02 - fmf_dgemm : 0.168826E+01 0.211033E-01 - m_diagonalize : 0.410669E-01 0.513336E-03 + FFTs : 0.132442E+00 0.126135E-02 + dot products : 0.400817E+01 0.381730E-01 + geodesic : 0.337471E+01 0.321401E-01 + ffm_dgemm : 0.563101E+00 0.536287E-02 + fmf_dgemm : 0.242505E+01 0.230957E-01 + m_diagonalize : 0.557077E-01 0.530549E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282779E+00 0.353473E-02 - local pseudopotentials : 0.611067E-03 0.763834E-05 - non-local pseudopotentials : 0.276187E+01 0.345234E-01 - hartree potentials : 0.112364E-01 0.140455E-03 - ion-ion interaction : 0.118207E+01 0.147759E-01 - structure factors : 0.904963E-01 0.113120E-02 - phase factors : 0.610352E-04 0.762939E-06 - masking and packing : 0.397591E+00 0.496988E-02 - queue fft : 0.372884E+01 0.466105E-01 - queue fft (serial) : 0.202817E+01 0.253521E-01 - queue fft (message passing): 0.141476E+01 0.176845E-01 + exchange correlation : 0.372241E+00 0.354515E-02 + local pseudopotentials : 0.777006E-03 0.740006E-05 + non-local pseudopotentials : 0.496399E+01 0.472761E-01 + hartree potentials : 0.173442E-01 0.165183E-03 + ion-ion interaction : 0.148605E+01 0.141529E-01 + structure factors : 0.130614E+00 0.124394E-02 + phase factors : 0.700951E-04 0.667572E-06 + masking and packing : 0.490391E+00 0.467039E-02 + queue fft : 0.509302E+01 0.485050E-01 + queue fft (serial) : 0.266518E+01 0.253827E-01 + queue fft (message passing): 0.198438E+01 0.188989E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:49:22 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:36:20 2011 <<< Line search: - step= 0.90 grad=-2.0D-03 hess= 2.7D-02 energy= -208.504652 mode=bracket - new step= 0.04 predicted energy= -208.525047 + step= 0.49 grad=-1.9D-02 hess= 1.4D-01 energy= -208.501295 mode=bracket + new step= 0.07 predicted energy= -208.527479 **************************************************** * * * NWPW PSPW Calculation * @@ -76608,7 +105319,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:22 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:36:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -76638,7 +105349,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995918890526 48.00000000000000 4.0811094741854959E-005 + 47.99995865827405 48.00000000000000 4.1341725946608676E-005 number of processors used: 1 processor grid : 1 x 1 @@ -76695,296 +105406,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > + lattice: a1=< 6.718 0.107 0.000 > a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.702 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > + a3=< -1.334 0.693 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > b2=< -0.009 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.866 beta= 97.797 gamma= 89.098 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64177838 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085227916E+03 -0.15402E-04 0.18193E-02 - 20 -0.2085228178E+03 -0.17687E-06 0.61344E-06 - 30 -0.2085228182E+03 -0.44538E-08 0.14068E-07 - 40 -0.2085228182E+03 -0.84984E-09 0.32417E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228182E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410350271E+02 ( 0.50216E+00/electron) - hartree energy : 0.4598568606E+02 ( 0.95804E+00/electron) - exc-corr energy : -0.5249217413E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020188281E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1473992054E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441421756E+03 ( -0.30030E+01/electron) - V_nl (planewave) : -0.3254531807E+01 ( -0.67803E-01/electron) - V_Coul (planewave) : 0.9197137212E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787036734E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364746768E+00 - - orbital energies: - 0.7047446E+00 ( 19.177eV) - 0.6092251E+00 ( 16.578eV) - 0.5773660E+00 ( 15.711eV) - 0.5606250E+00 ( 15.256eV) - 0.5547536E+00 ( 15.096eV) - 0.5458354E+00 ( 14.853eV) - 0.5418862E+00 ( 14.746eV) - 0.5416593E+00 ( 14.739eV) - 0.5276272E+00 ( 14.358eV) - 0.5139470E+00 ( 13.985eV) - 0.5044443E+00 ( 13.727eV) - 0.4940693E+00 ( 13.444eV) - 0.4724339E+00 ( 12.856eV) - 0.4642771E+00 ( 12.634eV) - 0.4634528E+00 ( 12.611eV) - 0.4315077E+00 ( 11.742eV) - 0.4241735E+00 ( 11.542eV) - 0.4181046E+00 ( 11.377eV) - 0.4010328E+00 ( 10.913eV) - 0.3902546E+00 ( 10.619eV) - 0.3605664E+00 ( 9.812eV) - 0.3536132E+00 ( 9.622eV) - 0.3402181E+00 ( 9.258eV) - 0.3258889E+00 ( 8.868eV) - 0.3209491E+00 ( 8.734eV) - 0.3187171E+00 ( 8.673eV) - 0.3147861E+00 ( 8.566eV) - 0.2974082E+00 ( 8.093eV) - 0.2718332E+00 ( 7.397eV) - 0.2333766E+00 ( 6.351eV) - 0.2113839E+00 ( 5.752eV) - 0.2030856E+00 ( 5.526eV) - 0.1824290E+00 ( 4.964eV) - 0.1818941E+00 ( 4.950eV) - 0.1677581E+00 ( 4.565eV) - 0.1548310E+00 ( 4.213eV) - -0.5804400E-01 ( -1.579eV) - -0.9404478E-01 ( -2.559eV) - -0.1154959E+00 ( -3.143eV) - -0.1301374E+00 ( -3.541eV) - -0.1376142E+00 ( -3.745eV) - -0.1425380E+00 ( -3.879eV) - -0.1748615E+00 ( -4.758eV) - -0.2277947E+00 ( -6.199eV) - -0.2529830E+00 ( -6.884eV) - -0.2836548E+00 ( -7.719eV) - -0.3125738E+00 ( -8.506eV) - -0.3986651E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228182E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307452E+01 - main loop : 0.119519E+02 - epilogue : 0.355730E-01 - total : 0.150620E+02 - cputime/step: 0.151290E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.944674E-01 0.119579E-02 - dot products : 0.220971E+01 0.279710E-01 - geodesic : 0.218281E+01 0.276305E-01 - ffm_dgemm : 0.421455E+00 0.533487E-02 - fmf_dgemm : 0.172479E+01 0.218327E-01 - m_diagonalize : 0.405800E-01 0.513671E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279004E+00 0.353170E-02 - local pseudopotentials : 0.631094E-03 0.798853E-05 - non-local pseudopotentials : 0.289592E+01 0.366572E-01 - hartree potentials : 0.115077E-01 0.145668E-03 - ion-ion interaction : 0.118099E+01 0.149493E-01 - structure factors : 0.903845E-01 0.114411E-02 - phase factors : 0.560284E-04 0.709220E-06 - masking and packing : 0.388083E+00 0.491244E-02 - queue fft : 0.366195E+01 0.463538E-01 - queue fft (serial) : 0.199906E+01 0.253046E-01 - queue fft (message passing): 0.137522E+01 0.174078E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.873 beta= 97.792 gamma= 89.099 - omega= 709.8 + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.921 beta= 97.804 gamma= 89.086 + omega= 709.4 density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64175842 + madelung= 1.64142691 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -76999,84 +105434,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:41 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:36:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085250278E+03 -0.69139E-07 0.41544E-05 - 20 -0.2085250279E+03 -0.14191E-08 0.75558E-08 - 30 -0.2085250279E+03 -0.96948E-09 0.47638E-11 + 10 -0.2085237414E+03 -0.38080E-03 0.69565E-01 + 20 -0.2085243707E+03 -0.37434E-05 0.14021E-04 + 30 -0.2085243778E+03 -0.88001E-07 0.15443E-06 + 40 -0.2085243781E+03 -0.62895E-08 0.50484E-08 + 50 -0.2085243781E+03 -0.95211E-09 0.21107E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:36:40 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085250279E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410146554E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598738574E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249238383E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020173863E+03 ( -0.96199E+01/ion) + total energy : -0.2085243781E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410903204E+02 ( 0.50227E+00/electron) + hartree energy : 0.4608803936E+02 ( 0.96017E+00/electron) + exc-corr energy : -0.5250197494E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019268372E+03 ( -0.96156E+01/ion) - kinetic (planewave) : 0.1474045271E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441487194E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258451286E+01 ( -0.67884E-01/electron) - V_Coul (planewave) : 0.9197477149E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787066234E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364944007E+00 + kinetic (planewave) : 0.1474624502E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1443676494E+03 ( -0.30077E+01/electron) + V_nl (planewave) : -0.3278406135E+01 ( -0.68300E-01/electron) + V_Coul (planewave) : 0.9217607872E+02 ( 0.19203E+01/electron) + V_xc. (planewave) : -0.6788344137E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8365073142E+00 orbital energies: - 0.7047040E+00 ( 19.176eV) - 0.6092441E+00 ( 16.579eV) - 0.5773626E+00 ( 15.711eV) - 0.5605806E+00 ( 15.254eV) - 0.5547276E+00 ( 15.095eV) - 0.5457511E+00 ( 14.851eV) - 0.5418340E+00 ( 14.744eV) - 0.5416532E+00 ( 14.739eV) - 0.5276293E+00 ( 14.358eV) - 0.5139749E+00 ( 13.986eV) - 0.5044267E+00 ( 13.726eV) - 0.4941016E+00 ( 13.445eV) - 0.4723232E+00 ( 12.853eV) - 0.4641990E+00 ( 12.632eV) - 0.4634106E+00 ( 12.610eV) - 0.4314843E+00 ( 11.741eV) - 0.4240999E+00 ( 11.540eV) - 0.4180142E+00 ( 11.375eV) - 0.4010135E+00 ( 10.912eV) - 0.3902040E+00 ( 10.618eV) - 0.3605520E+00 ( 9.811eV) - 0.3535770E+00 ( 9.621eV) - 0.3402383E+00 ( 9.258eV) - 0.3258499E+00 ( 8.867eV) - 0.3209527E+00 ( 8.734eV) - 0.3186225E+00 ( 8.670eV) - 0.3148111E+00 ( 8.567eV) - 0.2973867E+00 ( 8.092eV) - 0.2718163E+00 ( 7.397eV) - 0.2333444E+00 ( 6.350eV) - 0.2113816E+00 ( 5.752eV) - 0.2030364E+00 ( 5.525eV) - 0.1824392E+00 ( 4.964eV) - 0.1819031E+00 ( 4.950eV) - 0.1676797E+00 ( 4.563eV) - 0.1548092E+00 ( 4.213eV) - -0.5805264E-01 ( -1.580eV) - -0.9408531E-01 ( -2.560eV) - -0.1154634E+00 ( -3.142eV) - -0.1301126E+00 ( -3.541eV) - -0.1376130E+00 ( -3.745eV) - -0.1425293E+00 ( -3.878eV) - -0.1748478E+00 ( -4.758eV) - -0.2278163E+00 ( -6.199eV) - -0.2529527E+00 ( -6.883eV) - -0.2836668E+00 ( -7.719eV) - -0.3126023E+00 ( -8.506eV) - -0.3986636E+00 ( -10.848eV) + 0.7043619E+00 ( 19.167eV) + 0.6115005E+00 ( 16.640eV) + 0.5773965E+00 ( 15.712eV) + 0.5620462E+00 ( 15.294eV) + 0.5562609E+00 ( 15.137eV) + 0.5461464E+00 ( 14.862eV) + 0.5417857E+00 ( 14.743eV) + 0.5416037E+00 ( 14.738eV) + 0.5278011E+00 ( 14.362eV) + 0.5135488E+00 ( 13.974eV) + 0.5049872E+00 ( 13.742eV) + 0.4960607E+00 ( 13.499eV) + 0.4712240E+00 ( 12.823eV) + 0.4640856E+00 ( 12.629eV) + 0.4632517E+00 ( 12.606eV) + 0.4298261E+00 ( 11.696eV) + 0.4252763E+00 ( 11.572eV) + 0.4179822E+00 ( 11.374eV) + 0.4015065E+00 ( 10.926eV) + 0.3880425E+00 ( 10.559eV) + 0.3601678E+00 ( 9.801eV) + 0.3532872E+00 ( 9.614eV) + 0.3404377E+00 ( 9.264eV) + 0.3259120E+00 ( 8.869eV) + 0.3207611E+00 ( 8.728eV) + 0.3196329E+00 ( 8.698eV) + 0.3152212E+00 ( 8.578eV) + 0.2982636E+00 ( 8.116eV) + 0.2723870E+00 ( 7.412eV) + 0.2338568E+00 ( 6.364eV) + 0.2117412E+00 ( 5.762eV) + 0.2027709E+00 ( 5.518eV) + 0.1844675E+00 ( 5.020eV) + 0.1814634E+00 ( 4.938eV) + 0.1659114E+00 ( 4.515eV) + 0.1522942E+00 ( 4.144eV) + -0.5875328E-01 ( -1.599eV) + -0.9396186E-01 ( -2.557eV) + -0.1141483E+00 ( -3.106eV) + -0.1285189E+00 ( -3.497eV) + -0.1374342E+00 ( -3.740eV) + -0.1422462E+00 ( -3.871eV) + -0.1752119E+00 ( -4.768eV) + -0.2281516E+00 ( -6.208eV) + -0.2529341E+00 ( -6.883eV) + -0.2838333E+00 ( -7.724eV) + -0.3142740E+00 ( -8.552eV) + -0.3992869E+00 ( -10.865eV) - Total PSPW energy : -0.2085250279E+03 + Total PSPW energy : -0.2085243781E+03 === Spin Contamination === @@ -77112,116 +105549,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306577E+01 - main loop : 0.748990E+01 - epilogue : 0.362139E-01 - total : 0.105919E+02 - cputime/step: 0.152855E+00 ( 49 evalulations, 21 linesearches) + prologue : 0.306891E+01 + main loop : 0.166799E+02 + epilogue : 0.372510E-01 + total : 0.197861E+02 + cputime/step: 0.157358E+00 ( 106 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.614917E-01 0.125493E-02 - dot products : 0.132615E+01 0.270643E-01 - geodesic : 0.134527E+01 0.274544E-01 - ffm_dgemm : 0.261759E+00 0.534202E-02 - fmf_dgemm : 0.103501E+01 0.211227E-01 - m_diagonalize : 0.253234E-01 0.516804E-03 + FFTs : 0.130223E+00 0.122851E-02 + dot products : 0.330728E+01 0.312008E-01 + geodesic : 0.321181E+01 0.303001E-01 + ffm_dgemm : 0.555358E+00 0.523923E-02 + fmf_dgemm : 0.238031E+01 0.224557E-01 + m_diagonalize : 0.549371E-01 0.518275E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173219E+00 0.353509E-02 - local pseudopotentials : 0.591040E-03 0.120620E-04 - non-local pseudopotentials : 0.168324E+01 0.343519E-01 - hartree potentials : 0.641680E-02 0.130955E-03 - ion-ion interaction : 0.886146E+00 0.180846E-01 - structure factors : 0.615642E-01 0.125641E-02 - phase factors : 0.634193E-04 0.129427E-05 - masking and packing : 0.261005E+00 0.532664E-02 - queue fft : 0.232244E+01 0.473968E-01 - queue fft (serial) : 0.124084E+01 0.253232E-01 - queue fft (message passing): 0.896065E+00 0.182870E-01 + exchange correlation : 0.374366E+00 0.353176E-02 + local pseudopotentials : 0.566006E-03 0.533968E-05 + non-local pseudopotentials : 0.423401E+01 0.399435E-01 + hartree potentials : 0.166063E-01 0.156663E-03 + ion-ion interaction : 0.147884E+01 0.139513E-01 + structure factors : 0.122401E+00 0.115473E-02 + phase factors : 0.658035E-04 0.620788E-06 + masking and packing : 0.462215E+00 0.436052E-02 + queue fft : 0.487989E+01 0.460367E-01 + queue fft (serial) : 0.265100E+01 0.250094E-01 + queue fft (message passing): 0.181637E+01 0.171356E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:49:48 2011 <<< -warning: line search wanted E= -208.525047 found E= -208.522818 Backtracked to alpha= 0.01 - - -------- - Step 65 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00489337 5.48725041 3.04663022 - 2 Si 14.0000 4.38457676 6.28755257 6.58102906 - 3 Si 14.0000 1.98555930 10.00005564 3.33666154 - 4 Si 14.0000 3.40391083 1.77474734 6.29099775 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28282229 9.13469544 8.75577628 - 7 Mg 12.0000 4.10664784 2.64010754 0.87188300 - 8 O 8.0000 0.11601876 8.30482879 1.66187496 - 9 O 8.0000 5.27345137 3.46997419 7.96578433 - 10 O 8.0000 3.49567212 7.25490918 3.48197155 - 11 O 8.0000 1.89379801 4.51989380 6.14568774 - 12 O 8.0000 0.63411780 5.80445836 9.56434501 - 13 O 8.0000 4.75535232 5.97034462 0.06331428 - 14 O 8.0000 1.27842963 2.09105014 2.33174838 - 15 O 8.0000 4.11104049 9.68375284 7.29591091 - 16 O 8.0000 4.62532186 11.28985303 3.59654920 - 17 O 8.0000 0.76414827 0.48494995 6.03111009 - 18 O 8.0000 0.14059251 7.70591639 5.64918528 - 19 O 8.0000 5.24887761 4.06888659 3.97847401 - 20 H 1.0000 5.60119629 9.23401095 4.86791590 - 21 H 1.0000 -0.21172617 2.54079203 4.75974339 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.873 beta= 97.792 gamma= 89.099 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - + >>> JOB COMPLETED AT Thu Apr 7 08:36:40 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -77237,8 +105598,33 @@ warning: line search wanted E= -208.525047 found E= -208.522818 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:36:40 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs @@ -77297,10360 +105683,20 @@ warning: line search wanted E= -208.525047 found E= -208.522818 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.687 9.629 > reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.873 beta= 97.792 gamma= 89.099 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64175842 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250279E+03 -0.40350E-09 0.37834E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250279E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410146503E+02 ( 0.50211E+00/electron) - hartree energy : 0.4598738519E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249238372E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020173863E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474045264E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441487186E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258450945E+01 ( -0.67884E-01/electron) - V_Coul (planewave) : 0.9197477038E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787066218E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364944034E+00 - - orbital energies: - 0.7047040E+00 ( 19.176eV) - 0.6092440E+00 ( 16.579eV) - 0.5773626E+00 ( 15.711eV) - 0.5605806E+00 ( 15.254eV) - 0.5547276E+00 ( 15.095eV) - 0.5457511E+00 ( 14.851eV) - 0.5418340E+00 ( 14.744eV) - 0.5416533E+00 ( 14.739eV) - 0.5276293E+00 ( 14.358eV) - 0.5139749E+00 ( 13.986eV) - 0.5044267E+00 ( 13.726eV) - 0.4941016E+00 ( 13.445eV) - 0.4723231E+00 ( 12.853eV) - 0.4641990E+00 ( 12.632eV) - 0.4634106E+00 ( 12.610eV) - 0.4314843E+00 ( 11.741eV) - 0.4240999E+00 ( 11.540eV) - 0.4180142E+00 ( 11.375eV) - 0.4010135E+00 ( 10.912eV) - 0.3902040E+00 ( 10.618eV) - 0.3605520E+00 ( 9.811eV) - 0.3535770E+00 ( 9.621eV) - 0.3402383E+00 ( 9.258eV) - 0.3258499E+00 ( 8.867eV) - 0.3209527E+00 ( 8.734eV) - 0.3186225E+00 ( 8.670eV) - 0.3148111E+00 ( 8.567eV) - 0.2973867E+00 ( 8.092eV) - 0.2718163E+00 ( 7.397eV) - 0.2333444E+00 ( 6.350eV) - 0.2113816E+00 ( 5.752eV) - 0.2030364E+00 ( 5.525eV) - 0.1824392E+00 ( 4.964eV) - 0.1819030E+00 ( 4.950eV) - 0.1676797E+00 ( 4.563eV) - 0.1548092E+00 ( 4.213eV) - -0.5805258E-01 ( -1.580eV) - -0.9408531E-01 ( -2.560eV) - -0.1154634E+00 ( -3.142eV) - -0.1301126E+00 ( -3.541eV) - -0.1376131E+00 ( -3.745eV) - -0.1425293E+00 ( -3.878eV) - -0.1748478E+00 ( -4.758eV) - -0.2278163E+00 ( -6.199eV) - -0.2529527E+00 ( -6.883eV) - -0.2836668E+00 ( -7.719eV) - -0.3126023E+00 ( -8.506eV) - -0.3986636E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250279E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00129 0.00426 0.00208 ) - 2 Si ( 0.00129 -0.00426 -0.00208 ) - 3 Si ( 0.00306 -0.00489 -0.00053 ) - 4 Si ( -0.00306 0.00489 0.00053 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00415 -0.00345 -0.00459 ) - 7 Mg ( 0.00415 0.00345 0.00459 ) - 8 O ( -0.00030 0.00516 -0.00330 ) - 9 O ( 0.00030 -0.00516 0.00330 ) - 10 O ( -0.00199 -0.00302 -0.00197 ) - 11 O ( 0.00199 0.00302 0.00197 ) - 12 O ( -0.00279 0.00476 -0.00776 ) - 13 O ( 0.00279 -0.00476 0.00776 ) - 14 O ( -0.00071 0.00366 0.00293 ) - 15 O ( 0.00071 -0.00366 -0.00293 ) - 16 O ( -0.00015 0.00009 0.00262 ) - 17 O ( 0.00015 -0.00009 -0.00262 ) - 18 O ( 0.00422 -0.00489 0.00022 ) - 19 O ( -0.00422 0.00489 -0.00022 ) - 20 H ( -0.00017 0.00140 0.00132 ) - 21 H ( 0.00017 -0.00140 -0.00132 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.256018E-01 - |F|/nion = 0.121913E-02 - max|Fatom|= 0.952224E-02 ( 0.490eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00159 -0.00959 0.01042 ) - ( -0.01841 0.01033 -0.01926 ) - ( 0.01534 -0.01719 0.00213 ) - =================================================== - |S| = 0.39436E-01 - pressure = 0.362E-02 au - = 0.106E+01 Mbar - = 0.106E+03 GPa - = 0.105E+07 atm - - - dE/da = -0.00188 - dE/db = 0.01033 - dE/dc = -0.00071 - dE/dalpha = 0.19034 - dE/dbeta = -0.10343 - dE/dgamma = 0.13133 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220636E+00 - main loop : 0.554016E+01 - epilogue : 0.358088E-01 - total : 0.579660E+01 - cputime/step: 0.138504E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.323424E-01 0.808561E-02 - dot products : 0.333078E+00 0.832694E-01 - geodesic : 0.424078E-01 0.106019E-01 - ffm_dgemm : 0.136621E-01 0.341552E-02 - fmf_dgemm : 0.390894E-01 0.977236E-02 - m_diagonalize : 0.227022E-02 0.567555E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141389E-01 0.353473E-02 - local pseudopotentials : 0.442195E-02 0.110549E-02 - non-local pseudopotentials : 0.543159E+00 0.135790E+00 - hartree potentials : 0.589132E-03 0.147283E-03 - ion-ion interaction : 0.123996E+01 0.309989E+00 - structure factors : 0.319581E-01 0.798953E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.441835E-01 0.110459E-01 - queue fft : 0.184196E+00 0.460490E-01 - queue fft (serial) : 0.100391E+00 0.250978E-01 - queue fft (message passing): 0.692146E-01 0.173036E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:54 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 65 -208.52502795 -1.9D-05 0.19034 0.04273 0.00001 0.00008 3546.5 - ok ok - - Forcing step in negative mode 1 eval=-7.9D+00 grad= 4.3D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967042920392 48.00000000000000 3.2957079607598416E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.115 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.376 0.771 9.616 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.010 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.960 c= 9.745 - alpha= 85.461 beta= 98.041 gamma= 89.022 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64264044 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084981511E+03 -0.20767E-04 0.17238E-02 - 20 -0.2084981861E+03 -0.24154E-06 0.76053E-06 - 30 -0.2084981866E+03 -0.56131E-08 0.10690E-07 - 40 -0.2084981866E+03 -0.74201E-09 0.32290E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084981866E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2419261952E+02 ( 0.50401E+00/electron) - hartree energy : 0.4595321254E+02 ( 0.95736E+00/electron) - exc-corr energy : -0.5250355281E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2021187475E+03 ( -0.96247E+01/ion) - - kinetic (planewave) : 0.1474177843E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1440074995E+03 ( -0.30002E+01/electron) - V_nl (planewave) : -0.3239383598E+01 ( -0.67487E-01/electron) - V_Coul (planewave) : 0.9190642508E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6788470671E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8358907669E+00 - - orbital energies: - 0.7055413E+00 ( 19.199eV) - 0.6101986E+00 ( 16.604eV) - 0.5773445E+00 ( 15.710eV) - 0.5620180E+00 ( 15.293eV) - 0.5580523E+00 ( 15.185eV) - 0.5472083E+00 ( 14.890eV) - 0.5439084E+00 ( 14.801eV) - 0.5430749E+00 ( 14.778eV) - 0.5297610E+00 ( 14.416eV) - 0.5147204E+00 ( 14.006eV) - 0.5052042E+00 ( 13.747eV) - 0.4941336E+00 ( 13.446eV) - 0.4729169E+00 ( 12.869eV) - 0.4655514E+00 ( 12.668eV) - 0.4639883E+00 ( 12.626eV) - 0.4326282E+00 ( 11.773eV) - 0.4253988E+00 ( 11.576eV) - 0.4206075E+00 ( 11.445eV) - 0.4018841E+00 ( 10.936eV) - 0.3916592E+00 ( 10.658eV) - 0.3622060E+00 ( 9.856eV) - 0.3538824E+00 ( 9.630eV) - 0.3409555E+00 ( 9.278eV) - 0.3274983E+00 ( 8.912eV) - 0.3211581E+00 ( 8.739eV) - 0.3189235E+00 ( 8.678eV) - 0.3160005E+00 ( 8.599eV) - 0.2981056E+00 ( 8.112eV) - 0.2732796E+00 ( 7.436eV) - 0.2338697E+00 ( 6.364eV) - 0.2114036E+00 ( 5.753eV) - 0.2037366E+00 ( 5.544eV) - 0.1828818E+00 ( 4.977eV) - 0.1825473E+00 ( 4.967eV) - 0.1684278E+00 ( 4.583eV) - 0.1557411E+00 ( 4.238eV) - -0.5688324E-01 ( -1.548eV) - -0.9251631E-01 ( -2.518eV) - -0.1152039E+00 ( -3.135eV) - -0.1295812E+00 ( -3.526eV) - -0.1369649E+00 ( -3.727eV) - -0.1424105E+00 ( -3.875eV) - -0.1745939E+00 ( -4.751eV) - -0.2266781E+00 ( -6.168eV) - -0.2529060E+00 ( -6.882eV) - -0.2831263E+00 ( -7.704eV) - -0.3108876E+00 ( -8.460eV) - -0.3983557E+00 ( -10.840eV) - - Total PSPW energy : -0.2084981866E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307763E+01 - main loop : 0.122509E+02 - epilogue : 0.359702E-01 - total : 0.153645E+02 - cputime/step: 0.145844E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.105433E+00 0.125516E-02 - dot products : 0.217185E+01 0.258554E-01 - geodesic : 0.221430E+01 0.263607E-01 - ffm_dgemm : 0.448618E+00 0.534070E-02 - fmf_dgemm : 0.177607E+01 0.211437E-01 - m_diagonalize : 0.430717E-01 0.512759E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297307E+00 0.353937E-02 - local pseudopotentials : 0.575066E-03 0.684602E-05 - non-local pseudopotentials : 0.275249E+01 0.327678E-01 - hartree potentials : 0.111747E-01 0.133032E-03 - ion-ion interaction : 0.118179E+01 0.140689E-01 - structure factors : 0.887182E-01 0.105617E-02 - phase factors : 0.579357E-04 0.689711E-06 - masking and packing : 0.450178E+00 0.535926E-02 - queue fft : 0.403348E+01 0.480177E-01 - queue fft (serial) : 0.216772E+01 0.258062E-01 - queue fft (message passing): 0.156798E+01 0.186665E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:09 2011 <<< - Line search: - step= 0.90 grad=-2.9D-03 hess= 3.6D-02 energy= -208.498187 mode=bracket - new step= 0.04 predicted energy= -208.525085 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991385954683 48.00000000000001 8.6140453170457931E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.704 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.855 beta= 97.803 gamma= 89.096 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64179651 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159410E+03 -0.19380E-04 0.16019E-02 - 20 -0.2085159737E+03 -0.22505E-06 0.71265E-06 - 30 -0.2085159741E+03 -0.50908E-08 0.97289E-08 - 40 -0.2085159741E+03 -0.97961E-09 0.19222E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159741E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2410618093E+02 ( 0.50221E+00/electron) - hartree energy : 0.4597820548E+02 ( 0.95788E+00/electron) - exc-corr energy : -0.5249115627E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020217921E+03 ( -0.96201E+01/ion) - - kinetic (planewave) : 0.1473820636E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1441200215E+03 ( -0.30025E+01/electron) - V_nl (planewave) : -0.3243273344E+01 ( -0.67568E-01/electron) - V_Coul (planewave) : 0.9195641097E+02 ( 0.19158E+01/electron) - V_xc. (planewave) : -0.6786899881E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364374854E+00 - - orbital energies: - 0.7047931E+00 ( 19.179eV) - 0.6092962E+00 ( 16.580eV) - 0.5773354E+00 ( 15.710eV) - 0.5608097E+00 ( 15.261eV) - 0.5548060E+00 ( 15.097eV) - 0.5458501E+00 ( 14.853eV) - 0.5418617E+00 ( 14.745eV) - 0.5417329E+00 ( 14.741eV) - 0.5278035E+00 ( 14.362eV) - 0.5140666E+00 ( 13.989eV) - 0.5044501E+00 ( 13.727eV) - 0.4941157E+00 ( 13.446eV) - 0.4724084E+00 ( 12.855eV) - 0.4643433E+00 ( 12.636eV) - 0.4634094E+00 ( 12.610eV) - 0.4315836E+00 ( 11.744eV) - 0.4241638E+00 ( 11.542eV) - 0.4181777E+00 ( 11.379eV) - 0.4010533E+00 ( 10.913eV) - 0.3904983E+00 ( 10.626eV) - 0.3608529E+00 ( 9.819eV) - 0.3535975E+00 ( 9.622eV) - 0.3402843E+00 ( 9.260eV) - 0.3259426E+00 ( 8.869eV) - 0.3209540E+00 ( 8.734eV) - 0.3186945E+00 ( 8.672eV) - 0.3149130E+00 ( 8.569eV) - 0.2973669E+00 ( 8.092eV) - 0.2719203E+00 ( 7.399eV) - 0.2333703E+00 ( 6.350eV) - 0.2113346E+00 ( 5.751eV) - 0.2030898E+00 ( 5.526eV) - 0.1824412E+00 ( 4.965eV) - 0.1819665E+00 ( 4.952eV) - 0.1678690E+00 ( 4.568eV) - 0.1547910E+00 ( 4.212eV) - -0.5806293E-01 ( -1.580eV) - -0.9399941E-01 ( -2.558eV) - -0.1155622E+00 ( -3.145eV) - -0.1301587E+00 ( -3.542eV) - -0.1376810E+00 ( -3.747eV) - -0.1425835E+00 ( -3.880eV) - -0.1749557E+00 ( -4.761eV) - -0.2278254E+00 ( -6.199eV) - -0.2530210E+00 ( -6.885eV) - -0.2837082E+00 ( -7.720eV) - -0.3125898E+00 ( -8.506eV) - -0.3987090E+00 ( -10.850eV) - - Total PSPW energy : -0.2085159741E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308161E+01 - main loop : 0.117141E+02 - epilogue : 0.363319E-01 - total : 0.148320E+02 - cputime/step: 0.148279E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.948179E-01 0.120023E-02 - dot products : 0.220459E+01 0.279061E-01 - geodesic : 0.208860E+01 0.264380E-01 - ffm_dgemm : 0.419399E+00 0.530885E-02 - fmf_dgemm : 0.163018E+01 0.206352E-01 - m_diagonalize : 0.408053E-01 0.516523E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.278657E+00 0.352730E-02 - local pseudopotentials : 0.546932E-03 0.692319E-05 - non-local pseudopotentials : 0.279684E+01 0.354031E-01 - hartree potentials : 0.110843E-01 0.140308E-03 - ion-ion interaction : 0.118102E+01 0.149496E-01 - structure factors : 0.902047E-01 0.114183E-02 - phase factors : 0.560284E-04 0.709220E-06 - masking and packing : 0.382344E+00 0.483979E-02 - queue fft : 0.362489E+01 0.458847E-01 - queue fft (serial) : 0.199267E+01 0.252237E-01 - queue fft (message passing): 0.134434E+01 0.170169E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:24 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.702 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.869 beta= 97.795 gamma= 89.099 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64176794 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250558E+03 -0.18870E-06 0.11466E-04 - 20 -0.2085250563E+03 -0.68500E-08 0.28881E-07 - 30 -0.2085250563E+03 -0.83874E-09 0.56749E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250563E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410238849E+02 ( 0.50213E+00/electron) - hartree energy : 0.4598728746E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249256549E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020184873E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474054732E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441480486E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258715585E+01 ( -0.67890E-01/electron) - V_Coul (planewave) : 0.9197457492E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787089545E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364891889E+00 - - orbital energies: - 0.7047128E+00 ( 19.176eV) - 0.6092571E+00 ( 16.579eV) - 0.5773645E+00 ( 15.711eV) - 0.5605899E+00 ( 15.255eV) - 0.5547456E+00 ( 15.096eV) - 0.5457686E+00 ( 14.851eV) - 0.5418522E+00 ( 14.745eV) - 0.5416649E+00 ( 14.740eV) - 0.5276525E+00 ( 14.358eV) - 0.5139832E+00 ( 13.986eV) - 0.5044367E+00 ( 13.727eV) - 0.4941057E+00 ( 13.445eV) - 0.4723285E+00 ( 12.853eV) - 0.4642104E+00 ( 12.632eV) - 0.4634193E+00 ( 12.610eV) - 0.4314951E+00 ( 11.742eV) - 0.4241099E+00 ( 11.541eV) - 0.4180346E+00 ( 11.375eV) - 0.4010200E+00 ( 10.912eV) - 0.3902162E+00 ( 10.618eV) - 0.3605651E+00 ( 9.812eV) - 0.3535743E+00 ( 9.621eV) - 0.3402489E+00 ( 9.259eV) - 0.3258662E+00 ( 8.867eV) - 0.3209521E+00 ( 8.734eV) - 0.3186264E+00 ( 8.670eV) - 0.3148240E+00 ( 8.567eV) - 0.2973955E+00 ( 8.093eV) - 0.2718271E+00 ( 7.397eV) - 0.2333491E+00 ( 6.350eV) - 0.2113835E+00 ( 5.752eV) - 0.2030437E+00 ( 5.525eV) - 0.1824442E+00 ( 4.965eV) - 0.1819108E+00 ( 4.950eV) - 0.1676838E+00 ( 4.563eV) - 0.1548206E+00 ( 4.213eV) - -0.5803832E-01 ( -1.579eV) - -0.9406707E-01 ( -2.560eV) - -0.1154576E+00 ( -3.142eV) - -0.1301040E+00 ( -3.540eV) - -0.1376032E+00 ( -3.744eV) - -0.1425260E+00 ( -3.878eV) - -0.1748411E+00 ( -4.758eV) - -0.2278018E+00 ( -6.199eV) - -0.2529503E+00 ( -6.883eV) - -0.2836586E+00 ( -7.719eV) - -0.3125823E+00 ( -8.506eV) - -0.3986585E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250563E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307797E+01 - main loop : 0.944336E+01 - epilogue : 0.352290E-01 - total : 0.125566E+02 - cputime/step: 0.147552E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.777476E-01 0.121481E-02 - dot products : 0.175218E+01 0.273778E-01 - geodesic : 0.171589E+01 0.268108E-01 - ffm_dgemm : 0.339389E+00 0.530295E-02 - fmf_dgemm : 0.135840E+01 0.212250E-01 - m_diagonalize : 0.328307E-01 0.512980E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.225811E+00 0.352829E-02 - local pseudopotentials : 0.609875E-03 0.952929E-05 - non-local pseudopotentials : 0.225110E+01 0.351735E-01 - hartree potentials : 0.905442E-02 0.141475E-03 - ion-ion interaction : 0.885825E+00 0.138410E-01 - structure factors : 0.700591E-01 0.109467E-02 - phase factors : 0.569820E-04 0.890344E-06 - masking and packing : 0.317253E+00 0.495708E-02 - queue fft : 0.296462E+01 0.463222E-01 - queue fft (serial) : 0.161007E+01 0.251573E-01 - queue fft (message passing): 0.111923E+01 0.174879E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:37 2011 <<< -warning: line search wanted E= -208.525085 found E= -208.515974 Backtracked to alpha= 0.01 - - -------- - Step 66 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00469443 5.48752283 3.04661546 - 2 Si 14.0000 4.38431073 6.28805887 6.58092108 - 3 Si 14.0000 1.98540414 10.00022160 3.33662205 - 4 Si 14.0000 3.40360102 1.77536011 6.29091448 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28232051 9.13531301 8.75558880 - 7 Mg 12.0000 4.10668465 2.64026870 0.87194774 - 8 O 8.0000 0.11591868 8.30493463 1.66180453 - 9 O 8.0000 5.27308649 3.47064708 7.96573201 - 10 O 8.0000 3.49550956 7.25514807 3.48192115 - 11 O 8.0000 1.89349560 4.52043364 6.14561538 - 12 O 8.0000 0.63361753 5.80518795 9.56418482 - 13 O 8.0000 4.75538763 5.97039376 0.06335172 - 14 O 8.0000 1.27831106 2.09126293 2.33176376 - 15 O 8.0000 4.11069410 9.68431877 7.29577278 - 16 O 8.0000 4.62516230 11.29010303 3.59652381 - 17 O 8.0000 0.76384286 0.48547867 6.03101273 - 18 O 8.0000 0.14034260 7.70630972 5.64905223 - 19 O 8.0000 5.24866256 4.06927199 3.97848431 - 20 H 1.0000 5.60087382 9.23452387 4.86784416 - 21 H 1.0000 -0.21186866 2.54105784 4.75969238 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.702 9.628 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.869 beta= 97.795 gamma= 89.099 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:37 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.702 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.869 beta= 97.795 gamma= 89.099 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64176794 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250563E+03 -0.30734E-09 0.32164E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250563E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410238816E+02 ( 0.50213E+00/electron) - hartree energy : 0.4598728710E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249256540E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020184873E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1474054729E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441480483E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258715306E+01 ( -0.67890E-01/electron) - V_Coul (planewave) : 0.9197457419E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787089533E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364891908E+00 - - orbital energies: - 0.7047128E+00 ( 19.176eV) - 0.6092571E+00 ( 16.579eV) - 0.5773645E+00 ( 15.711eV) - 0.5605899E+00 ( 15.255eV) - 0.5547456E+00 ( 15.096eV) - 0.5457686E+00 ( 14.851eV) - 0.5418522E+00 ( 14.745eV) - 0.5416649E+00 ( 14.740eV) - 0.5276525E+00 ( 14.358eV) - 0.5139832E+00 ( 13.986eV) - 0.5044367E+00 ( 13.727eV) - 0.4941057E+00 ( 13.445eV) - 0.4723285E+00 ( 12.853eV) - 0.4642104E+00 ( 12.632eV) - 0.4634193E+00 ( 12.610eV) - 0.4314951E+00 ( 11.742eV) - 0.4241099E+00 ( 11.541eV) - 0.4180346E+00 ( 11.375eV) - 0.4010200E+00 ( 10.912eV) - 0.3902162E+00 ( 10.618eV) - 0.3605651E+00 ( 9.812eV) - 0.3535743E+00 ( 9.621eV) - 0.3402489E+00 ( 9.259eV) - 0.3258662E+00 ( 8.867eV) - 0.3209521E+00 ( 8.734eV) - 0.3186264E+00 ( 8.670eV) - 0.3148240E+00 ( 8.567eV) - 0.2973955E+00 ( 8.093eV) - 0.2718271E+00 ( 7.397eV) - 0.2333491E+00 ( 6.350eV) - 0.2113835E+00 ( 5.752eV) - 0.2030437E+00 ( 5.525eV) - 0.1824442E+00 ( 4.965eV) - 0.1819108E+00 ( 4.950eV) - 0.1676838E+00 ( 4.563eV) - 0.1548206E+00 ( 4.213eV) - -0.5803829E-01 ( -1.579eV) - -0.9406708E-01 ( -2.560eV) - -0.1154577E+00 ( -3.142eV) - -0.1301040E+00 ( -3.540eV) - -0.1376032E+00 ( -3.744eV) - -0.1425260E+00 ( -3.878eV) - -0.1748411E+00 ( -4.758eV) - -0.2278018E+00 ( -6.199eV) - -0.2529503E+00 ( -6.883eV) - -0.2836586E+00 ( -7.719eV) - -0.3125823E+00 ( -8.506eV) - -0.3986585E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250563E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00130 0.00424 0.00205 ) - 2 Si ( 0.00130 -0.00424 -0.00205 ) - 3 Si ( 0.00307 -0.00487 -0.00049 ) - 4 Si ( -0.00307 0.00487 0.00049 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00413 -0.00342 -0.00459 ) - 7 Mg ( 0.00413 0.00342 0.00459 ) - 8 O ( -0.00030 0.00511 -0.00328 ) - 9 O ( 0.00030 -0.00511 0.00328 ) - 10 O ( -0.00200 -0.00300 -0.00200 ) - 11 O ( 0.00200 0.00300 0.00200 ) - 12 O ( -0.00278 0.00481 -0.00772 ) - 13 O ( 0.00278 -0.00481 0.00772 ) - 14 O ( -0.00071 0.00368 0.00290 ) - 15 O ( 0.00071 -0.00368 -0.00290 ) - 16 O ( -0.00016 0.00008 0.00261 ) - 17 O ( 0.00016 -0.00008 -0.00261 ) - 18 O ( 0.00420 -0.00484 0.00023 ) - 19 O ( -0.00420 0.00484 -0.00023 ) - 20 H ( -0.00016 0.00142 0.00130 ) - 21 H ( 0.00016 -0.00142 -0.00130 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.255160E-01 - |F|/nion = 0.121505E-02 - max|Fatom|= 0.951434E-02 ( 0.489eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00156 -0.00956 0.01033 ) - ( -0.01833 0.01025 -0.01912 ) - ( 0.01520 -0.01706 0.00206 ) - =================================================== - |S| = 0.39160E-01 - pressure = 0.358E-02 au - = 0.105E+01 Mbar - = 0.105E+03 GPa - = 0.104E+07 atm - - - dE/da = -0.00185 - dE/db = 0.01025 - dE/dc = -0.00076 - dE/dalpha = 0.18888 - dE/dbeta = -0.10248 - dE/dgamma = 0.13075 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220773E+00 - main loop : 0.559235E+01 - epilogue : 0.394070E-01 - total : 0.585253E+01 - cputime/step: 0.139809E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329249E-01 0.823122E-02 - dot products : 0.335289E+00 0.838221E-01 - geodesic : 0.433230E-01 0.108308E-01 - ffm_dgemm : 0.131829E-01 0.329572E-02 - fmf_dgemm : 0.396256E-01 0.990641E-02 - m_diagonalize : 0.231981E-02 0.579953E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141499E-01 0.353748E-02 - local pseudopotentials : 0.504375E-02 0.126094E-02 - non-local pseudopotentials : 0.548784E+00 0.137196E+00 - hartree potentials : 0.570536E-03 0.142634E-03 - ion-ion interaction : 0.125173E+01 0.312931E+00 - structure factors : 0.320814E-01 0.802034E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.458386E-01 0.114596E-01 - queue fft : 0.183676E+00 0.459191E-01 - queue fft (serial) : 0.100625E+00 0.251563E-01 - queue fft (message passing): 0.685608E-01 0.171402E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:42 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 66 -208.52505629 -2.8D-05 0.18888 0.04250 0.00002 0.00009 3595.2 - ok ok - - Forcing step in negative mode 1 eval=-9.7D+00 grad= 4.5D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967058506320 47.99999999999999 3.2941493680027634E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.117 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.383 0.805 9.612 > - reciprocal: b1=< 0.934 0.000 0.134 > - b2=< -0.010 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.725 b= 10.959 c= 9.745 - alpha= 85.264 beta= 98.076 gamma= 89.004 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64287718 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084984677E+03 -0.36189E-04 0.29753E-02 - 20 -0.2084985283E+03 -0.40760E-06 0.12829E-05 - 30 -0.2084985291E+03 -0.90263E-08 0.16085E-07 - 40 -0.2084985291E+03 -0.98497E-09 0.51083E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084985291E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2421445612E+02 ( 0.50447E+00/electron) - hartree energy : 0.4594906281E+02 ( 0.95727E+00/electron) - exc-corr energy : -0.5250834245E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2021463923E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1474428407E+03 ( 0.30717E+01/electron) - V_local (planewave) : -0.1439888188E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3246879058E+01 ( -0.67643E-01/electron) - V_Coul (planewave) : 0.9189812563E+02 ( 0.19145E+01/electron) - V_xc. (planewave) : -0.6789081230E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8357705534E+00 - - orbital energies: - 0.7055500E+00 ( 19.199eV) - 0.6105927E+00 ( 16.615eV) - 0.5774044E+00 ( 15.712eV) - 0.5623737E+00 ( 15.303eV) - 0.5586501E+00 ( 15.202eV) - 0.5475972E+00 ( 14.901eV) - 0.5445312E+00 ( 14.818eV) - 0.5434118E+00 ( 14.787eV) - 0.5303222E+00 ( 14.431eV) - 0.5149833E+00 ( 14.014eV) - 0.5055092E+00 ( 13.756eV) - 0.4941296E+00 ( 13.446eV) - 0.4730249E+00 ( 12.872eV) - 0.4657476E+00 ( 12.674eV) - 0.4641231E+00 ( 12.630eV) - 0.4328768E+00 ( 11.779eV) - 0.4256319E+00 ( 11.582eV) - 0.4211601E+00 ( 11.460eV) - 0.4019124E+00 ( 10.937eV) - 0.3920770E+00 ( 10.669eV) - 0.3624286E+00 ( 9.862eV) - 0.3537646E+00 ( 9.627eV) - 0.3411038E+00 ( 9.282eV) - 0.3279792E+00 ( 8.925eV) - 0.3210055E+00 ( 8.735eV) - 0.3189931E+00 ( 8.680eV) - 0.3163129E+00 ( 8.607eV) - 0.2981308E+00 ( 8.113eV) - 0.2734859E+00 ( 7.442eV) - 0.2340739E+00 ( 6.370eV) - 0.2114358E+00 ( 5.754eV) - 0.2039403E+00 ( 5.550eV) - 0.1830485E+00 ( 4.981eV) - 0.1827613E+00 ( 4.973eV) - 0.1685045E+00 ( 4.585eV) - 0.1559362E+00 ( 4.243eV) - -0.5652866E-01 ( -1.538eV) - -0.9187822E-01 ( -2.500eV) - -0.1149005E+00 ( -3.127eV) - -0.1293871E+00 ( -3.521eV) - -0.1367499E+00 ( -3.721eV) - -0.1424898E+00 ( -3.877eV) - -0.1744449E+00 ( -4.747eV) - -0.2262843E+00 ( -6.158eV) - -0.2529296E+00 ( -6.883eV) - -0.2829864E+00 ( -7.701eV) - -0.3104425E+00 ( -8.448eV) - -0.3982643E+00 ( -10.837eV) - - Total PSPW energy : -0.2084985291E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311636E+01 - main loop : 0.124154E+02 - epilogue : 0.357139E-01 - total : 0.155674E+02 - cputime/step: 0.147802E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103429E+00 0.123130E-02 - dot products : 0.226471E+01 0.269609E-01 - geodesic : 0.222826E+01 0.265269E-01 - ffm_dgemm : 0.451103E+00 0.537027E-02 - fmf_dgemm : 0.178954E+01 0.213040E-01 - m_diagonalize : 0.436335E-01 0.519446E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297826E+00 0.354554E-02 - local pseudopotentials : 0.606060E-03 0.721500E-05 - non-local pseudopotentials : 0.291489E+01 0.347011E-01 - hartree potentials : 0.118775E-01 0.141399E-03 - ion-ion interaction : 0.118791E+01 0.141418E-01 - structure factors : 0.911574E-01 0.108521E-02 - phase factors : 0.541210E-04 0.644298E-06 - masking and packing : 0.420488E+00 0.500581E-02 - queue fft : 0.396372E+01 0.471871E-01 - queue fft (serial) : 0.214875E+01 0.255803E-01 - queue fft (message passing): 0.151050E+01 0.179821E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:58 2011 <<< - Line search: - step= 1.00 grad=-3.4D-03 hess= 3.0D-02 energy= -208.498529 mode=bracket - new step= 0.06 predicted energy= -208.525155 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991331318753 48.00000000000000 8.6686812466041374E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.336 0.708 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.967 c= 9.745 - alpha= 85.834 beta= 97.811 gamma= 89.093 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64182977 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085160336E+03 -0.33009E-04 0.26788E-02 - 20 -0.2085160892E+03 -0.37799E-06 0.12052E-05 - 30 -0.2085160900E+03 -0.80542E-08 0.15659E-07 - 40 -0.2085160900E+03 -0.93176E-09 0.35532E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085160900E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2410931791E+02 ( 0.50228E+00/electron) - hartree energy : 0.4597774726E+02 ( 0.95787E+00/electron) - exc-corr energy : -0.5249180057E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020256839E+03 ( -0.96203E+01/ion) - - kinetic (planewave) : 0.1473854370E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1441174978E+03 ( -0.30024E+01/electron) - V_nl (planewave) : -0.3244292029E+01 ( -0.67589E-01/electron) - V_Coul (planewave) : 0.9195549453E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6786982378E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364199449E+00 - - orbital energies: - 0.7048113E+00 ( 19.179eV) - 0.6093449E+00 ( 16.581eV) - 0.5773402E+00 ( 15.710eV) - 0.5608426E+00 ( 15.261eV) - 0.5548723E+00 ( 15.099eV) - 0.5459095E+00 ( 14.855eV) - 0.5419394E+00 ( 14.747eV) - 0.5417776E+00 ( 14.743eV) - 0.5278838E+00 ( 14.365eV) - 0.5140979E+00 ( 13.989eV) - 0.5044875E+00 ( 13.728eV) - 0.4941255E+00 ( 13.446eV) - 0.4724239E+00 ( 12.855eV) - 0.4643775E+00 ( 12.636eV) - 0.4634362E+00 ( 12.611eV) - 0.4316202E+00 ( 11.745eV) - 0.4241981E+00 ( 11.543eV) - 0.4182537E+00 ( 11.381eV) - 0.4010669E+00 ( 10.914eV) - 0.3905464E+00 ( 10.627eV) - 0.3608931E+00 ( 9.820eV) - 0.3535823E+00 ( 9.622eV) - 0.3403146E+00 ( 9.261eV) - 0.3260056E+00 ( 8.871eV) - 0.3209430E+00 ( 8.733eV) - 0.3187065E+00 ( 8.673eV) - 0.3149590E+00 ( 8.571eV) - 0.2973867E+00 ( 8.092eV) - 0.2719548E+00 ( 7.400eV) - 0.2333916E+00 ( 6.351eV) - 0.2113400E+00 ( 5.751eV) - 0.2031153E+00 ( 5.527eV) - 0.1824610E+00 ( 4.965eV) - 0.1819946E+00 ( 4.952eV) - 0.1678806E+00 ( 4.568eV) - 0.1548261E+00 ( 4.213eV) - -0.5801288E-01 ( -1.579eV) - -0.9392465E-01 ( -2.556eV) - -0.1155341E+00 ( -3.144eV) - -0.1301286E+00 ( -3.541eV) - -0.1376487E+00 ( -3.746eV) - -0.1425810E+00 ( -3.880eV) - -0.1749342E+00 ( -4.760eV) - -0.2277727E+00 ( -6.198eV) - -0.2530163E+00 ( -6.885eV) - -0.2836833E+00 ( -7.719eV) - -0.3125218E+00 ( -8.504eV) - -0.3986929E+00 ( -10.849eV) - - Total PSPW energy : -0.2085160900E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308203E+01 - main loop : 0.117288E+02 - epilogue : 0.352099E-01 - total : 0.148461E+02 - cputime/step: 0.146610E+00 ( 80 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.972378E-01 0.121547E-02 - dot products : 0.213032E+01 0.266291E-01 - geodesic : 0.208230E+01 0.260288E-01 - ffm_dgemm : 0.439319E+00 0.549149E-02 - fmf_dgemm : 0.169969E+01 0.212462E-01 - m_diagonalize : 0.425868E-01 0.532335E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282700E+00 0.353374E-02 - local pseudopotentials : 0.696182E-03 0.870228E-05 - non-local pseudopotentials : 0.270052E+01 0.337564E-01 - hartree potentials : 0.109463E-01 0.136828E-03 - ion-ion interaction : 0.118136E+01 0.147670E-01 - structure factors : 0.887780E-01 0.110973E-02 - phase factors : 0.557899E-04 0.697374E-06 - masking and packing : 0.403716E+00 0.504645E-02 - queue fft : 0.372863E+01 0.466079E-01 - queue fft (serial) : 0.203585E+01 0.254482E-01 - queue fft (message passing): 0.140583E+01 0.175728E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.860 beta= 97.799 gamma= 89.097 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64178337 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228402E+03 -0.21661E-06 0.13395E-04 - 20 -0.2085228406E+03 -0.65026E-08 0.19320E-07 - 30 -0.2085228407E+03 -0.52906E-09 0.60601E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228407E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410411842E+02 ( 0.50217E+00/electron) - hartree energy : 0.4598491234E+02 ( 0.95802E+00/electron) - exc-corr energy : -0.5249233846E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020202848E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1474000673E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441403899E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3254807198E+01 ( -0.67808E-01/electron) - V_Coul (planewave) : 0.9196982468E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787057650E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364714558E+00 - - orbital energies: - 0.7047367E+00 ( 19.177eV) - 0.6092412E+00 ( 16.578eV) - 0.5773808E+00 ( 15.711eV) - 0.5606333E+00 ( 15.256eV) - 0.5547583E+00 ( 15.096eV) - 0.5458507E+00 ( 14.853eV) - 0.5419017E+00 ( 14.746eV) - 0.5416565E+00 ( 14.739eV) - 0.5276392E+00 ( 14.358eV) - 0.5139773E+00 ( 13.986eV) - 0.5044481E+00 ( 13.727eV) - 0.4940669E+00 ( 13.444eV) - 0.4724352E+00 ( 12.856eV) - 0.4642774E+00 ( 12.634eV) - 0.4634611E+00 ( 12.612eV) - 0.4315185E+00 ( 11.742eV) - 0.4241873E+00 ( 11.543eV) - 0.4181141E+00 ( 11.378eV) - 0.4010298E+00 ( 10.913eV) - 0.3902601E+00 ( 10.620eV) - 0.3605701E+00 ( 9.812eV) - 0.3536061E+00 ( 9.622eV) - 0.3402276E+00 ( 9.258eV) - 0.3259077E+00 ( 8.868eV) - 0.3209463E+00 ( 8.733eV) - 0.3187187E+00 ( 8.673eV) - 0.3147988E+00 ( 8.566eV) - 0.2974007E+00 ( 8.093eV) - 0.2718397E+00 ( 7.397eV) - 0.2333879E+00 ( 6.351eV) - 0.2113909E+00 ( 5.752eV) - 0.2030937E+00 ( 5.527eV) - 0.1824412E+00 ( 4.965eV) - 0.1819183E+00 ( 4.950eV) - 0.1677531E+00 ( 4.565eV) - 0.1548237E+00 ( 4.213eV) - -0.5804125E-01 ( -1.579eV) - -0.9403396E-01 ( -2.559eV) - -0.1154792E+00 ( -3.142eV) - -0.1301247E+00 ( -3.541eV) - -0.1376039E+00 ( -3.744eV) - -0.1425440E+00 ( -3.879eV) - -0.1748578E+00 ( -4.758eV) - -0.2277904E+00 ( -6.199eV) - -0.2529743E+00 ( -6.884eV) - -0.2836508E+00 ( -7.719eV) - -0.3125771E+00 ( -8.506eV) - -0.3986622E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228407E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306609E+01 - main loop : 0.101251E+02 - epilogue : 0.353830E-01 - total : 0.132266E+02 - cputime/step: 0.148898E+00 ( 68 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.833807E-01 0.122619E-02 - dot products : 0.189698E+01 0.278968E-01 - geodesic : 0.198901E+01 0.292501E-01 - ffm_dgemm : 0.345212E+00 0.507664E-02 - fmf_dgemm : 0.142591E+01 0.209692E-01 - m_diagonalize : 0.330744E-01 0.486388E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.240515E+00 0.353699E-02 - local pseudopotentials : 0.524998E-03 0.772055E-05 - non-local pseudopotentials : 0.233173E+01 0.342901E-01 - hartree potentials : 0.934744E-02 0.137462E-03 - ion-ion interaction : 0.885794E+00 0.130264E-01 - structure factors : 0.698586E-01 0.102733E-02 - phase factors : 0.579357E-04 0.851996E-06 - masking and packing : 0.353981E+00 0.520560E-02 - queue fft : 0.322518E+01 0.474291E-01 - queue fft (serial) : 0.173720E+01 0.255471E-01 - queue fft (message passing): 0.123462E+01 0.181562E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.877 beta= 97.791 gamma= 89.100 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64175251 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085250065E+03 -0.86038E-07 0.48446E-05 - 20 -0.2085250066E+03 -0.17332E-08 0.72751E-08 - 30 -0.2085250066E+03 -0.90509E-09 0.13473E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085250066E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410091427E+02 ( 0.50210E+00/electron) - hartree energy : 0.4598747638E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249226899E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020166909E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474039212E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1441491861E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3258258158E+01 ( -0.67880E-01/electron) - V_Coul (planewave) : 0.9197495275E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787051536E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364974684E+00 - - orbital energies: - 0.7047015E+00 ( 19.176eV) - 0.6092352E+00 ( 16.578eV) - 0.5773621E+00 ( 15.711eV) - 0.5605748E+00 ( 15.254eV) - 0.5547156E+00 ( 15.095eV) - 0.5457404E+00 ( 14.850eV) - 0.5418192E+00 ( 14.744eV) - 0.5416449E+00 ( 14.739eV) - 0.5276151E+00 ( 14.357eV) - 0.5139693E+00 ( 13.986eV) - 0.5044198E+00 ( 13.726eV) - 0.4941000E+00 ( 13.445eV) - 0.4723207E+00 ( 12.853eV) - 0.4641933E+00 ( 12.631eV) - 0.4634060E+00 ( 12.610eV) - 0.4314779E+00 ( 11.741eV) - 0.4240940E+00 ( 11.540eV) - 0.4180003E+00 ( 11.374eV) - 0.4010117E+00 ( 10.912eV) - 0.3901951E+00 ( 10.618eV) - 0.3605453E+00 ( 9.811eV) - 0.3535803E+00 ( 9.621eV) - 0.3402334E+00 ( 9.258eV) - 0.3258382E+00 ( 8.867eV) - 0.3209554E+00 ( 8.734eV) - 0.3186204E+00 ( 8.670eV) - 0.3148029E+00 ( 8.566eV) - 0.2973839E+00 ( 8.092eV) - 0.2718104E+00 ( 7.396eV) - 0.2333401E+00 ( 6.350eV) - 0.2113808E+00 ( 5.752eV) - 0.2030320E+00 ( 5.525eV) - 0.1824354E+00 ( 4.964eV) - 0.1818980E+00 ( 4.950eV) - 0.1676780E+00 ( 4.563eV) - 0.1548034E+00 ( 4.212eV) - -0.5806144E-01 ( -1.580eV) - -0.9409951E-01 ( -2.561eV) - -0.1154688E+00 ( -3.142eV) - -0.1301183E+00 ( -3.541eV) - -0.1376185E+00 ( -3.745eV) - -0.1425293E+00 ( -3.878eV) - -0.1748513E+00 ( -4.758eV) - -0.2278258E+00 ( -6.200eV) - -0.2529534E+00 ( -6.883eV) - -0.2836708E+00 ( -7.719eV) - -0.3126144E+00 ( -8.507eV) - -0.3986663E+00 ( -10.848eV) - - Total PSPW energy : -0.2085250066E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306985E+01 - main loop : 0.770542E+01 - epilogue : 0.361440E-01 - total : 0.108114E+02 - cputime/step: 0.151087E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.621617E-01 0.121886E-02 - dot products : 0.138328E+01 0.271231E-01 - geodesic : 0.127991E+01 0.250963E-01 - ffm_dgemm : 0.265631E+00 0.520845E-02 - fmf_dgemm : 0.106215E+01 0.208265E-01 - m_diagonalize : 0.259254E-01 0.508341E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180024E+00 0.352989E-02 - local pseudopotentials : 0.547886E-03 0.107429E-04 - non-local pseudopotentials : 0.187116E+01 0.366894E-01 - hartree potentials : 0.718188E-02 0.140821E-03 - ion-ion interaction : 0.885790E+00 0.173684E-01 - structure factors : 0.643303E-01 0.126138E-02 - phase factors : 0.619888E-04 0.121547E-05 - masking and packing : 0.251115E+00 0.492383E-02 - queue fft : 0.234733E+01 0.460260E-01 - queue fft (serial) : 0.127843E+01 0.250672E-01 - queue fft (message passing): 0.882222E+00 0.172985E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996465139461 48.00000000000000 3.5348605386786858E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.860 beta= 97.799 gamma= 89.097 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64178337 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228407E+03 -0.63614E-07 0.41186E-05 - 20 -0.2085228408E+03 -0.10822E-08 0.51169E-08 - 30 -0.2085228408E+03 -0.75474E-09 0.27369E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228408E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410410932E+02 ( 0.50217E+00/electron) - hartree energy : 0.4598491463E+02 ( 0.95802E+00/electron) - exc-corr energy : -0.5249234112E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020202743E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1474000901E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441404094E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3254820703E+01 ( -0.67809E-01/electron) - V_Coul (planewave) : 0.9196982926E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787057993E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364715428E+00 - - orbital energies: - 0.7047363E+00 ( 19.177eV) - 0.6092416E+00 ( 16.578eV) - 0.5773806E+00 ( 15.711eV) - 0.5606332E+00 ( 15.256eV) - 0.5547585E+00 ( 15.096eV) - 0.5458516E+00 ( 14.853eV) - 0.5419015E+00 ( 14.746eV) - 0.5416562E+00 ( 14.739eV) - 0.5276393E+00 ( 14.358eV) - 0.5139774E+00 ( 13.986eV) - 0.5044487E+00 ( 13.727eV) - 0.4940668E+00 ( 13.444eV) - 0.4724348E+00 ( 12.856eV) - 0.4642771E+00 ( 12.634eV) - 0.4634609E+00 ( 12.612eV) - 0.4315187E+00 ( 11.742eV) - 0.4241868E+00 ( 11.543eV) - 0.4181138E+00 ( 11.378eV) - 0.4010303E+00 ( 10.913eV) - 0.3902594E+00 ( 10.620eV) - 0.3605698E+00 ( 9.812eV) - 0.3536055E+00 ( 9.622eV) - 0.3402277E+00 ( 9.258eV) - 0.3259082E+00 ( 8.868eV) - 0.3209471E+00 ( 8.733eV) - 0.3187183E+00 ( 8.673eV) - 0.3147987E+00 ( 8.566eV) - 0.2973998E+00 ( 8.093eV) - 0.2718396E+00 ( 7.397eV) - 0.2333885E+00 ( 6.351eV) - 0.2113904E+00 ( 5.752eV) - 0.2030931E+00 ( 5.526eV) - 0.1824413E+00 ( 4.965eV) - 0.1819179E+00 ( 4.950eV) - 0.1677528E+00 ( 4.565eV) - 0.1548230E+00 ( 4.213eV) - -0.5804081E-01 ( -1.579eV) - -0.9403364E-01 ( -2.559eV) - -0.1154795E+00 ( -3.142eV) - -0.1301237E+00 ( -3.541eV) - -0.1376045E+00 ( -3.744eV) - -0.1425431E+00 ( -3.879eV) - -0.1748584E+00 ( -4.758eV) - -0.2277911E+00 ( -6.199eV) - -0.2529744E+00 ( -6.884eV) - -0.2836512E+00 ( -7.719eV) - -0.3125774E+00 ( -8.506eV) - -0.3986625E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228408E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310032E+01 - main loop : 0.753490E+01 - epilogue : 0.357630E-01 - total : 0.106710E+02 - cputime/step: 0.153774E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.596015E-01 0.121636E-02 - dot products : 0.133709E+01 0.272876E-01 - geodesic : 0.123469E+01 0.251977E-01 - ffm_dgemm : 0.251619E+00 0.513508E-02 - fmf_dgemm : 0.103180E+01 0.210571E-01 - m_diagonalize : 0.250151E-01 0.510513E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173176E+00 0.353420E-02 - local pseudopotentials : 0.557899E-03 0.113857E-04 - non-local pseudopotentials : 0.185221E+01 0.378003E-01 - hartree potentials : 0.694299E-02 0.141694E-03 - ion-ion interaction : 0.885860E+00 0.180788E-01 - structure factors : 0.635264E-01 0.129646E-02 - phase factors : 0.619888E-04 0.126508E-05 - masking and packing : 0.246856E+00 0.503788E-02 - queue fft : 0.227734E+01 0.464763E-01 - queue fft (serial) : 0.124294E+01 0.253662E-01 - queue fft (message passing): 0.854228E+00 0.174332E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:48 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.860 beta= 97.799 gamma= 89.097 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64178337 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228412E+03 -0.17666E-09 0.17014E-07 - 20 -0.2085228412E+03 -0.12879E-09 0.11483E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228412E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410408859E+02 ( 0.50217E+00/electron) - hartree energy : 0.4598491638E+02 ( 0.95802E+00/electron) - exc-corr energy : -0.5249234604E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020202535E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1474001180E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441404453E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3254830828E+01 ( -0.67809E-01/electron) - V_Coul (planewave) : 0.9196983276E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787058607E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364717145E+00 - - orbital energies: - 0.7047353E+00 ( 19.177eV) - 0.6092431E+00 ( 16.578eV) - 0.5773806E+00 ( 15.711eV) - 0.5606332E+00 ( 15.256eV) - 0.5547586E+00 ( 15.096eV) - 0.5458528E+00 ( 14.854eV) - 0.5419007E+00 ( 14.746eV) - 0.5416553E+00 ( 14.739eV) - 0.5276387E+00 ( 14.358eV) - 0.5139786E+00 ( 13.986eV) - 0.5044494E+00 ( 13.727eV) - 0.4940669E+00 ( 13.444eV) - 0.4724344E+00 ( 12.856eV) - 0.4642770E+00 ( 12.634eV) - 0.4634603E+00 ( 12.611eV) - 0.4315191E+00 ( 11.742eV) - 0.4241874E+00 ( 11.543eV) - 0.4181128E+00 ( 11.378eV) - 0.4010302E+00 ( 10.913eV) - 0.3902574E+00 ( 10.620eV) - 0.3605696E+00 ( 9.812eV) - 0.3536044E+00 ( 9.622eV) - 0.3402278E+00 ( 9.258eV) - 0.3259091E+00 ( 8.869eV) - 0.3209487E+00 ( 8.734eV) - 0.3187177E+00 ( 8.673eV) - 0.3147983E+00 ( 8.566eV) - 0.2973973E+00 ( 8.093eV) - 0.2718398E+00 ( 7.397eV) - 0.2333897E+00 ( 6.351eV) - 0.2113898E+00 ( 5.752eV) - 0.2030924E+00 ( 5.526eV) - 0.1824414E+00 ( 4.965eV) - 0.1819177E+00 ( 4.950eV) - 0.1677521E+00 ( 4.565eV) - 0.1548202E+00 ( 4.213eV) - -0.5804232E-01 ( -1.579eV) - -0.9403346E-01 ( -2.559eV) - -0.1154790E+00 ( -3.142eV) - -0.1301226E+00 ( -3.541eV) - -0.1376046E+00 ( -3.744eV) - -0.1425419E+00 ( -3.879eV) - -0.1748585E+00 ( -4.758eV) - -0.2277919E+00 ( -6.199eV) - -0.2529746E+00 ( -6.884eV) - -0.2836509E+00 ( -7.719eV) - -0.3125803E+00 ( -8.506eV) - -0.3986633E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228412E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220525E+00 - main loop : 0.417774E+01 - epilogue : 0.384622E-01 - total : 0.443672E+01 - cputime/step: 0.160682E+00 ( 26 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.335371E-01 0.128989E-02 - dot products : 0.709422E+00 0.272854E-01 - geodesic : 0.671003E+00 0.258078E-01 - ffm_dgemm : 0.135155E+00 0.519829E-02 - fmf_dgemm : 0.536093E+00 0.206190E-01 - m_diagonalize : 0.133648E-01 0.514030E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.921457E-01 0.354406E-02 - local pseudopotentials : 0.543118E-03 0.208891E-04 - non-local pseudopotentials : 0.957346E+00 0.368210E-01 - hartree potentials : 0.362778E-02 0.139530E-03 - ion-ion interaction : 0.591615E+00 0.227544E-01 - structure factors : 0.378516E-01 0.145583E-02 - phase factors : 0.607967E-04 0.233834E-05 - masking and packing : 0.144589E+00 0.556110E-02 - queue fft : 0.123472E+01 0.474893E-01 - queue fft (serial) : 0.663892E+00 0.255343E-01 - queue fft (message passing): 0.474964E+00 0.182679E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:52 2011 <<< -warning: line search wanted E= -208.525155 found E= -208.516090 Giving up search, set alpha= 0.01 - - -------- - Step 67 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00454107 5.48778254 3.04660239 - 2 Si 14.0000 4.38411689 6.28854794 6.58083071 - 3 Si 14.0000 1.98529038 10.00040009 3.33658857 - 4 Si 14.0000 3.40336758 1.77593039 6.29084453 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28194029 9.13592033 8.75543340 - 7 Mg 12.0000 4.10671767 2.64041015 0.87199970 - 8 O 8.0000 0.11584141 8.30504489 1.66174630 - 9 O 8.0000 5.27281655 3.47128559 7.96568679 - 10 O 8.0000 3.49538803 7.25538355 3.48187541 - 11 O 8.0000 1.89326993 4.52094693 6.14555769 - 12 O 8.0000 0.63324175 5.80589490 9.56405151 - 13 O 8.0000 4.75541621 5.97043558 0.06338159 - 14 O 8.0000 1.27822091 2.09146554 2.33177357 - 15 O 8.0000 4.11043705 9.68486494 7.29565953 - 16 O 8.0000 4.62504321 11.29035238 3.59650324 - 17 O 8.0000 0.76361475 0.48597810 6.03092985 - 18 O 8.0000 0.14015904 7.70670162 5.64893960 - 19 O 8.0000 5.24849892 4.06962886 3.97849349 - 20 H 1.0000 5.60062896 9.23500534 4.86778178 - 21 H 1.0000 -0.21197100 2.54132514 4.75965131 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.703 9.627 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.864 beta= 97.797 gamma= 89.098 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.864 beta= 97.797 gamma= 89.098 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64177565 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228160E+03 -0.15699E-08 0.16771E-06 - 20 -0.2085228160E+03 -0.99537E-09 0.52055E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228160E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410339356E+02 ( 0.50215E+00/electron) - hartree energy : 0.4598502065E+02 ( 0.95802E+00/electron) - exc-corr energy : -0.5249219167E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020193859E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1473993092E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441409689E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3254599415E+01 ( -0.67804E-01/electron) - V_Coul (planewave) : 0.9197004131E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787038863E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364755324E+00 - - orbital energies: - 0.7047308E+00 ( 19.177eV) - 0.6092303E+00 ( 16.578eV) - 0.5773796E+00 ( 15.711eV) - 0.5606257E+00 ( 15.256eV) - 0.5547434E+00 ( 15.095eV) - 0.5458368E+00 ( 14.853eV) - 0.5418853E+00 ( 14.746eV) - 0.5416466E+00 ( 14.739eV) - 0.5276207E+00 ( 14.357eV) - 0.5139704E+00 ( 13.986eV) - 0.5044399E+00 ( 13.727eV) - 0.4940644E+00 ( 13.444eV) - 0.4724316E+00 ( 12.856eV) - 0.4642689E+00 ( 12.633eV) - 0.4634547E+00 ( 12.611eV) - 0.4315101E+00 ( 11.742eV) - 0.4241795E+00 ( 11.543eV) - 0.4180971E+00 ( 11.377eV) - 0.4010258E+00 ( 10.913eV) - 0.3902497E+00 ( 10.619eV) - 0.3605602E+00 ( 9.811eV) - 0.3536091E+00 ( 9.622eV) - 0.3402199E+00 ( 9.258eV) - 0.3258939E+00 ( 8.868eV) - 0.3209481E+00 ( 8.734eV) - 0.3187158E+00 ( 8.673eV) - 0.3147883E+00 ( 8.566eV) - 0.2973951E+00 ( 8.093eV) - 0.2718314E+00 ( 7.397eV) - 0.2333836E+00 ( 6.351eV) - 0.2113896E+00 ( 5.752eV) - 0.2030880E+00 ( 5.526eV) - 0.1824369E+00 ( 4.964eV) - 0.1819120E+00 ( 4.950eV) - 0.1677502E+00 ( 4.565eV) - 0.1548153E+00 ( 4.213eV) - -0.5805252E-01 ( -1.580eV) - -0.9405008E-01 ( -2.559eV) - -0.1154845E+00 ( -3.143eV) - -0.1301315E+00 ( -3.541eV) - -0.1376114E+00 ( -3.745eV) - -0.1425455E+00 ( -3.879eV) - -0.1748629E+00 ( -4.758eV) - -0.2278023E+00 ( -6.199eV) - -0.2529756E+00 ( -6.884eV) - -0.2836568E+00 ( -7.719eV) - -0.3125928E+00 ( -8.506eV) - -0.3986659E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228160E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00168 0.00342 0.00223 ) - 2 Si ( 0.00168 -0.00342 -0.00223 ) - 3 Si ( 0.00343 -0.00413 -0.00061 ) - 4 Si ( -0.00343 0.00413 0.00061 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00410 -0.00339 -0.00459 ) - 7 Mg ( 0.00410 0.00339 0.00459 ) - 8 O ( -0.00200 0.00203 -0.00245 ) - 9 O ( 0.00200 -0.00203 0.00245 ) - 10 O ( -0.00355 -0.00547 -0.00143 ) - 11 O ( 0.00355 0.00547 0.00143 ) - 12 O ( -0.00269 0.00525 -0.00774 ) - 13 O ( 0.00269 -0.00525 0.00774 ) - 14 O ( -0.00013 0.00420 0.00266 ) - 15 O ( 0.00013 -0.00420 -0.00266 ) - 16 O ( 0.00021 0.00052 0.00251 ) - 17 O ( -0.00021 -0.00052 -0.00251 ) - 18 O ( 0.00563 -0.00205 -0.00047 ) - 19 O ( -0.00563 0.00205 0.00047 ) - 20 H ( 0.00012 0.00201 0.00117 ) - 21 H ( -0.00012 -0.00201 -0.00117 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.254664E-01 - |F|/nion = 0.121269E-02 - max|Fatom|= 0.972938E-02 ( 0.500eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00136 -0.00890 0.01010 ) - ( -0.01731 0.01122 -0.01930 ) - ( 0.01484 -0.01721 0.00187 ) - =================================================== - |S| = 0.38746E-01 - pressure = 0.391E-02 au - = 0.115E+01 Mbar - = 0.115E+03 GPa - = 0.114E+07 atm - - - dE/da = -0.00163 - dE/db = 0.01122 - dE/dc = -0.00092 - dE/dalpha = 0.19054 - dE/dbeta = -0.10005 - dE/dgamma = 0.12373 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307498E+01 - main loop : 0.882760E+01 - epilogue : 0.382268E-01 - total : 0.119408E+02 - cputime/step: 0.339523E+00 ( 26 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.585561E-01 0.225216E-02 - dot products : 0.948675E+00 0.364875E-01 - geodesic : 0.670476E+00 0.257875E-01 - ffm_dgemm : 0.133587E+00 0.513797E-02 - fmf_dgemm : 0.533363E+00 0.205139E-01 - m_diagonalize : 0.138874E-01 0.534131E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.922995E-01 0.354998E-02 - local pseudopotentials : 0.440311E-02 0.169351E-03 - non-local pseudopotentials : 0.134571E+01 0.517582E-01 - hartree potentials : 0.376916E-02 0.144968E-03 - ion-ion interaction : 0.153727E+01 0.591257E-01 - structure factors : 0.555301E-01 0.213577E-02 - phase factors : 0.638962E-04 0.245755E-05 - masking and packing : 0.149173E+00 0.573743E-02 - queue fft : 0.120438E+01 0.463221E-01 - queue fft (serial) : 0.658157E+00 0.253137E-01 - queue fft (message passing): 0.450627E+00 0.173318E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 67 -208.52281603 2.2D-03 0.19054 0.04154 0.00001 0.00008 3676.7 - ok ok - - Forcing step in negative mode 1 eval=-2.2D+05 grad= 2.7D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.5D+03 grad= 1.2D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.7D+02 grad=-8.4D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-8.3D+01 grad= 2.0D-01 step=-9.0D-03 - Forcing step in negative mode 5 eval=-4.2D+01 grad= 4.4D-03 step=-9.0D-03 - Forcing step in negative mode 6 eval=-6.7D-01 grad=-2.4D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991811783475 48.00000000000000 8.1882165254398842E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.113 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.346 0.712 9.625 > - reciprocal: b1=< 0.934 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.725 b= 10.965 c= 9.745 - alpha= 85.808 beta= 97.869 gamma= 89.034 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64212689 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085195061E+03 -0.42185E-04 0.69221E-02 - 20 -0.2085195849E+03 -0.76377E-06 0.23766E-05 - 30 -0.2085195866E+03 -0.25821E-07 0.39764E-07 - 40 -0.2085195867E+03 -0.88041E-09 0.20705E-08 - 50 -0.2085195867E+03 -0.62589E-09 0.34496E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085195867E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2414816987E+02 ( 0.50309E+00/electron) - hartree energy : 0.4613871790E+02 ( 0.96122E+00/electron) - exc-corr energy : -0.5249167506E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019074835E+03 ( -0.96146E+01/ion) - - kinetic (planewave) : 0.1474019043E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1443965214E+03 ( -0.30083E+01/electron) - V_nl (planewave) : -0.3264528917E+01 ( -0.68011E-01/electron) - V_Coul (planewave) : 0.9227743581E+02 ( 0.19224E+01/electron) - V_xc. (planewave) : -0.6787011988E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8361746411E+00 - - orbital energies: - 0.7029673E+00 ( 19.129eV) - 0.6101785E+00 ( 16.604eV) - 0.5795728E+00 ( 15.771eV) - 0.5616239E+00 ( 15.283eV) - 0.5561159E+00 ( 15.133eV) - 0.5458898E+00 ( 14.855eV) - 0.5431421E+00 ( 14.780eV) - 0.5420404E+00 ( 14.750eV) - 0.5291777E+00 ( 14.400eV) - 0.5140125E+00 ( 13.987eV) - 0.5050736E+00 ( 13.744eV) - 0.4946621E+00 ( 13.461eV) - 0.4711698E+00 ( 12.821eV) - 0.4652476E+00 ( 12.660eV) - 0.4645124E+00 ( 12.640eV) - 0.4333590E+00 ( 11.792eV) - 0.4255839E+00 ( 11.581eV) - 0.4184298E+00 ( 11.386eV) - 0.4011571E+00 ( 10.916eV) - 0.3897760E+00 ( 10.606eV) - 0.3618814E+00 ( 9.847eV) - 0.3538567E+00 ( 9.629eV) - 0.3402479E+00 ( 9.259eV) - 0.3255238E+00 ( 8.858eV) - 0.3214258E+00 ( 8.747eV) - 0.3186049E+00 ( 8.670eV) - 0.3150942E+00 ( 8.574eV) - 0.2973365E+00 ( 8.091eV) - 0.2726500E+00 ( 7.419eV) - 0.2330252E+00 ( 6.341eV) - 0.2116366E+00 ( 5.759eV) - 0.2036974E+00 ( 5.543eV) - 0.1826070E+00 ( 4.969eV) - 0.1825314E+00 ( 4.967eV) - 0.1680562E+00 ( 4.573eV) - 0.1550510E+00 ( 4.219eV) - -0.5696934E-01 ( -1.550eV) - -0.9493153E-01 ( -2.583eV) - -0.1144488E+00 ( -3.114eV) - -0.1304827E+00 ( -3.551eV) - -0.1369112E+00 ( -3.726eV) - -0.1427272E+00 ( -3.884eV) - -0.1726261E+00 ( -4.697eV) - -0.2271967E+00 ( -6.182eV) - -0.2530710E+00 ( -6.886eV) - -0.2831010E+00 ( -7.704eV) - -0.3119929E+00 ( -8.490eV) - -0.3983748E+00 ( -10.840eV) - - Total PSPW energy : -0.2085195867E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309448E+01 - main loop : 0.140414E+02 - epilogue : 0.361199E-01 - total : 0.171720E+02 - cputime/step: 0.150982E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113853E+00 0.122423E-02 - dot products : 0.251308E+01 0.270223E-01 - geodesic : 0.258607E+01 0.278072E-01 - ffm_dgemm : 0.501913E+00 0.539691E-02 - fmf_dgemm : 0.203611E+01 0.218936E-01 - m_diagonalize : 0.477326E-01 0.513254E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.328967E+00 0.353728E-02 - local pseudopotentials : 0.597954E-03 0.642961E-05 - non-local pseudopotentials : 0.322158E+01 0.346406E-01 - hartree potentials : 0.129590E-01 0.139344E-03 - ion-ion interaction : 0.147755E+01 0.158876E-01 - structure factors : 0.106883E+00 0.114928E-02 - phase factors : 0.550747E-04 0.592201E-06 - masking and packing : 0.485809E+00 0.522375E-02 - queue fft : 0.442912E+01 0.476249E-01 - queue fft (serial) : 0.238646E+01 0.256609E-01 - queue fft (message passing): 0.169457E+01 0.182212E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:21 2011 <<< - Line search: - step= 0.50 grad=-2.0D-03 hess= 1.7D-02 energy= -208.519587 mode=bracket - new step= 0.06 predicted energy= -208.522874 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995922429851 48.00000000000001 4.0775701485529225E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.335 0.704 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.967 c= 9.745 - alpha= 85.858 beta= 97.806 gamma= 89.091 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64181671 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085181931E+03 -0.29778E-04 0.53936E-02 - 20 -0.2085182469E+03 -0.49633E-06 0.15041E-05 - 30 -0.2085182480E+03 -0.15587E-07 0.23324E-07 - 40 -0.2085182480E+03 -0.55189E-09 0.11699E-08 - 50 -0.2085182480E+03 -0.25352E-09 0.19686E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085182480E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410906808E+02 ( 0.50227E+00/electron) - hartree energy : 0.4599866127E+02 ( 0.95831E+00/electron) - exc-corr energy : -0.5249129421E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020066124E+03 ( -0.96194E+01/ion) - - kinetic (planewave) : 0.1473880453E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441583197E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3248728272E+01 ( -0.67682E-01/electron) - V_Coul (planewave) : 0.9199732255E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6786925182E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364245348E+00 - - orbital energies: - 0.7045524E+00 ( 19.172eV) - 0.6094017E+00 ( 16.583eV) - 0.5775805E+00 ( 15.717eV) - 0.5608561E+00 ( 15.262eV) - 0.5549144E+00 ( 15.100eV) - 0.5457643E+00 ( 14.851eV) - 0.5419210E+00 ( 14.747eV) - 0.5418366E+00 ( 14.744eV) - 0.5279611E+00 ( 14.367eV) - 0.5140580E+00 ( 13.988eV) - 0.5045104E+00 ( 13.729eV) - 0.4942110E+00 ( 13.448eV) - 0.4721646E+00 ( 12.848eV) - 0.4643795E+00 ( 12.637eV) - 0.4635015E+00 ( 12.613eV) - 0.4317686E+00 ( 11.749eV) - 0.4242534E+00 ( 11.545eV) - 0.4181258E+00 ( 11.378eV) - 0.4010462E+00 ( 10.913eV) - 0.3903732E+00 ( 10.623eV) - 0.3609653E+00 ( 9.822eV) - 0.3536014E+00 ( 9.622eV) - 0.3403096E+00 ( 9.260eV) - 0.3258484E+00 ( 8.867eV) - 0.3210127E+00 ( 8.735eV) - 0.3185995E+00 ( 8.670eV) - 0.3149559E+00 ( 8.570eV) - 0.2973542E+00 ( 8.091eV) - 0.2719867E+00 ( 7.401eV) - 0.2332908E+00 ( 6.348eV) - 0.2113659E+00 ( 5.752eV) - 0.2031109E+00 ( 5.527eV) - 0.1824602E+00 ( 4.965eV) - 0.1820311E+00 ( 4.953eV) - 0.1678282E+00 ( 4.567eV) - 0.1548104E+00 ( 4.213eV) - -0.5794319E-01 ( -1.577eV) - -0.9414740E-01 ( -2.562eV) - -0.1154209E+00 ( -3.141eV) - -0.1301780E+00 ( -3.542eV) - -0.1375950E+00 ( -3.744eV) - -0.1425893E+00 ( -3.880eV) - -0.1746722E+00 ( -4.753eV) - -0.2277691E+00 ( -6.198eV) - -0.2530107E+00 ( -6.885eV) - -0.2836490E+00 ( -7.719eV) - -0.3125340E+00 ( -8.505eV) - -0.3986687E+00 ( -10.848eV) - - Total PSPW energy : -0.2085182480E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308147E+01 - main loop : 0.143839E+02 - epilogue : 0.348580E-01 - total : 0.175002E+02 - cputime/step: 0.148287E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119451E+00 0.123145E-02 - dot products : 0.256610E+01 0.264547E-01 - geodesic : 0.261055E+01 0.269128E-01 - ffm_dgemm : 0.510215E+00 0.525995E-02 - fmf_dgemm : 0.202635E+01 0.208902E-01 - m_diagonalize : 0.480549E-01 0.495412E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343694E+00 0.354324E-02 - local pseudopotentials : 0.539064E-03 0.555737E-05 - non-local pseudopotentials : 0.321888E+01 0.331844E-01 - hartree potentials : 0.126591E-01 0.130506E-03 - ion-ion interaction : 0.147714E+01 0.152282E-01 - structure factors : 0.108205E+00 0.111552E-02 - phase factors : 0.591278E-04 0.609565E-06 - masking and packing : 0.514429E+00 0.530339E-02 - queue fft : 0.469830E+01 0.484361E-01 - queue fft (serial) : 0.251928E+01 0.259719E-01 - queue fft (message passing): 0.181300E+01 0.186907E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996465146817 48.00000000000001 3.5348531831402852E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.863 beta= 97.799 gamma= 89.096 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64178592 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228427E+03 -0.62091E-06 0.63053E-04 - 20 -0.2085228439E+03 -0.17029E-07 0.55206E-07 - 30 -0.2085228440E+03 -0.68681E-09 0.13660E-08 - 40 -0.2085228440E+03 -0.46776E-09 0.32089E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228440E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410467066E+02 ( 0.50218E+00/electron) - hartree energy : 0.4598952387E+02 ( 0.95812E+00/electron) - exc-corr energy : -0.5249219423E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020162006E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1473995774E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441485484E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3255002064E+01 ( -0.67813E-01/electron) - V_Coul (planewave) : 0.9197904774E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787040404E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364671658E+00 - - orbital energies: - 0.7046794E+00 ( 19.175eV) - 0.6092546E+00 ( 16.579eV) - 0.5774447E+00 ( 15.713eV) - 0.5606490E+00 ( 15.256eV) - 0.5547747E+00 ( 15.096eV) - 0.5458381E+00 ( 14.853eV) - 0.5418923E+00 ( 14.746eV) - 0.5416932E+00 ( 14.740eV) - 0.5276601E+00 ( 14.358eV) - 0.5139677E+00 ( 13.986eV) - 0.5044588E+00 ( 13.727eV) - 0.4940796E+00 ( 13.445eV) - 0.4723966E+00 ( 12.855eV) - 0.4642959E+00 ( 12.634eV) - 0.4634899E+00 ( 12.612eV) - 0.4315639E+00 ( 11.744eV) - 0.4242221E+00 ( 11.544eV) - 0.4181061E+00 ( 11.377eV) - 0.4010283E+00 ( 10.913eV) - 0.3902306E+00 ( 10.619eV) - 0.3605921E+00 ( 9.812eV) - 0.3536180E+00 ( 9.623eV) - 0.3402232E+00 ( 9.258eV) - 0.3258820E+00 ( 8.868eV) - 0.3209616E+00 ( 8.734eV) - 0.3187158E+00 ( 8.673eV) - 0.3147948E+00 ( 8.566eV) - 0.2973953E+00 ( 8.093eV) - 0.2718529E+00 ( 7.398eV) - 0.2333732E+00 ( 6.350eV) - 0.2113996E+00 ( 5.753eV) - 0.2031070E+00 ( 5.527eV) - 0.1824415E+00 ( 4.965eV) - 0.1819308E+00 ( 4.951eV) - 0.1677581E+00 ( 4.565eV) - 0.1548229E+00 ( 4.213eV) - -0.5802121E-01 ( -1.579eV) - -0.9407749E-01 ( -2.560eV) - -0.1154548E+00 ( -3.142eV) - -0.1301402E+00 ( -3.541eV) - -0.1375888E+00 ( -3.744eV) - -0.1425501E+00 ( -3.879eV) - -0.1747952E+00 ( -4.756eV) - -0.2277837E+00 ( -6.198eV) - -0.2529783E+00 ( -6.884eV) - -0.2836390E+00 ( -7.718eV) - -0.3125742E+00 ( -8.506eV) - -0.3986560E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228440E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307893E+01 - main loop : 0.107456E+02 - epilogue : 0.389049E-01 - total : 0.138635E+02 - cputime/step: 0.153509E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.839300E-01 0.119900E-02 - dot products : 0.195826E+01 0.279751E-01 - geodesic : 0.188968E+01 0.269954E-01 - ffm_dgemm : 0.373941E+00 0.534202E-02 - fmf_dgemm : 0.151770E+01 0.216814E-01 - m_diagonalize : 0.362091E-01 0.517273E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247285E+00 0.353265E-02 - local pseudopotentials : 0.586033E-03 0.837190E-05 - non-local pseudopotentials : 0.261898E+01 0.374140E-01 - hartree potentials : 0.102322E-01 0.146174E-03 - ion-ion interaction : 0.118088E+01 0.168697E-01 - structure factors : 0.863221E-01 0.123317E-02 - phase factors : 0.581741E-04 0.831059E-06 - masking and packing : 0.341876E+00 0.488394E-02 - queue fft : 0.323945E+01 0.462778E-01 - queue fft (serial) : 0.177210E+01 0.253156E-01 - queue fft (message passing): 0.121177E+01 0.173110E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:53 2011 <<< -warning: line search wanted E= -208.522874 found E= -208.518248 Backtracked to alpha= 0.01 - - -------- - Step 68 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00429943 5.48782586 3.04665329 - 2 Si 14.0000 4.38404045 6.28893493 6.58070692 - 3 Si 14.0000 1.98522467 10.00055088 3.33655061 - 4 Si 14.0000 3.40311521 1.77620991 6.29080961 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28148083 9.13611048 8.75521473 - 7 Mg 12.0000 4.10685905 2.64065031 0.87214549 - 8 O 8.0000 0.11559349 8.30456945 1.66174506 - 9 O 8.0000 5.27274639 3.47219135 7.96561516 - 10 O 8.0000 3.49515576 7.25503556 3.48191043 - 11 O 8.0000 1.89318411 4.52172524 6.14544979 - 12 O 8.0000 0.63283853 5.80628778 9.56389035 - 13 O 8.0000 4.75550135 5.97047301 0.06346987 - 14 O 8.0000 1.27818133 2.09177114 2.33178153 - 15 O 8.0000 4.11015855 9.68498966 7.29557868 - 16 O 8.0000 4.62499343 11.29060260 3.59649924 - 17 O 8.0000 0.76334645 0.48615819 6.03086097 - 18 O 8.0000 0.14013340 7.70732903 5.64868117 - 19 O 8.0000 5.24820648 4.06943176 3.97867905 - 20 H 1.0000 5.60033730 9.23562826 4.86769916 - 21 H 1.0000 -0.21199742 2.54113254 4.75966105 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.863 beta= 97.799 gamma= 89.096 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:53 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.863 beta= 97.799 gamma= 89.096 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64178592 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228440E+03 -0.18625E-09 0.20568E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228440E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410467087E+02 ( 0.50218E+00/electron) - hartree energy : 0.4598952411E+02 ( 0.95812E+00/electron) - exc-corr energy : -0.5249219429E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020162006E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1473995779E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441485492E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3255001864E+01 ( -0.67813E-01/electron) - V_Coul (planewave) : 0.9197904821E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787040412E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364671648E+00 - - orbital energies: - 0.7046794E+00 ( 19.175eV) - 0.6092546E+00 ( 16.579eV) - 0.5774447E+00 ( 15.713eV) - 0.5606490E+00 ( 15.256eV) - 0.5547747E+00 ( 15.096eV) - 0.5458381E+00 ( 14.853eV) - 0.5418923E+00 ( 14.746eV) - 0.5416932E+00 ( 14.740eV) - 0.5276601E+00 ( 14.358eV) - 0.5139677E+00 ( 13.986eV) - 0.5044588E+00 ( 13.727eV) - 0.4940796E+00 ( 13.445eV) - 0.4723966E+00 ( 12.855eV) - 0.4642959E+00 ( 12.634eV) - 0.4634899E+00 ( 12.612eV) - 0.4315639E+00 ( 11.744eV) - 0.4242221E+00 ( 11.544eV) - 0.4181061E+00 ( 11.377eV) - 0.4010283E+00 ( 10.913eV) - 0.3902306E+00 ( 10.619eV) - 0.3605921E+00 ( 9.812eV) - 0.3536180E+00 ( 9.623eV) - 0.3402232E+00 ( 9.258eV) - 0.3258820E+00 ( 8.868eV) - 0.3209616E+00 ( 8.734eV) - 0.3187158E+00 ( 8.673eV) - 0.3147948E+00 ( 8.566eV) - 0.2973953E+00 ( 8.093eV) - 0.2718529E+00 ( 7.398eV) - 0.2333732E+00 ( 6.350eV) - 0.2113996E+00 ( 5.753eV) - 0.2031070E+00 ( 5.527eV) - 0.1824415E+00 ( 4.965eV) - 0.1819308E+00 ( 4.951eV) - 0.1677581E+00 ( 4.565eV) - 0.1548229E+00 ( 4.213eV) - -0.5802122E-01 ( -1.579eV) - -0.9407749E-01 ( -2.560eV) - -0.1154548E+00 ( -3.142eV) - -0.1301402E+00 ( -3.541eV) - -0.1375888E+00 ( -3.744eV) - -0.1425501E+00 ( -3.879eV) - -0.1747952E+00 ( -4.756eV) - -0.2277837E+00 ( -6.198eV) - -0.2529783E+00 ( -6.884eV) - -0.2836390E+00 ( -7.718eV) - -0.3125742E+00 ( -8.506eV) - -0.3986560E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228440E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00180 0.00334 0.00223 ) - 2 Si ( 0.00180 -0.00334 -0.00223 ) - 3 Si ( 0.00340 -0.00435 -0.00067 ) - 4 Si ( -0.00340 0.00435 0.00067 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00408 -0.00340 -0.00454 ) - 7 Mg ( 0.00408 0.00340 0.00454 ) - 8 O ( -0.00193 0.00259 -0.00255 ) - 9 O ( 0.00193 -0.00259 0.00255 ) - 10 O ( -0.00347 -0.00501 -0.00154 ) - 11 O ( 0.00347 0.00501 0.00154 ) - 12 O ( -0.00262 0.00520 -0.00770 ) - 13 O ( 0.00262 -0.00520 0.00770 ) - 14 O ( -0.00011 0.00411 0.00265 ) - 15 O ( 0.00011 -0.00411 -0.00265 ) - 16 O ( 0.00018 0.00037 0.00249 ) - 17 O ( -0.00018 -0.00037 -0.00249 ) - 18 O ( 0.00545 -0.00253 -0.00039 ) - 19 O ( -0.00545 0.00253 0.00039 ) - 20 H ( 0.00012 0.00199 0.00114 ) - 21 H ( -0.00012 -0.00199 -0.00114 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.253174E-01 - |F|/nion = 0.120559E-02 - max|Fatom|= 0.965405E-02 ( 0.496eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00124 -0.00883 0.01006 ) - ( -0.01720 0.01125 -0.01927 ) - ( 0.01477 -0.01718 0.00184 ) - =================================================== - |S| = 0.38613E-01 - pressure = 0.395E-02 au - = 0.116E+01 Mbar - = 0.116E+03 GPa - = 0.115E+07 atm - - - dE/da = -0.00151 - dE/db = 0.01125 - dE/dc = -0.00095 - dE/dalpha = 0.19018 - dE/dbeta = -0.09957 - dE/dgamma = 0.12297 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223271E+00 - main loop : 0.554742E+01 - epilogue : 0.384519E-01 - total : 0.580915E+01 - cputime/step: 0.138686E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344503E-01 0.861257E-02 - dot products : 0.318170E+00 0.795425E-01 - geodesic : 0.431702E-01 0.107926E-01 - ffm_dgemm : 0.134852E-01 0.337130E-02 - fmf_dgemm : 0.398412E-01 0.996029E-02 - m_diagonalize : 0.234389E-02 0.585973E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141253E-01 0.353134E-02 - local pseudopotentials : 0.471711E-02 0.117928E-02 - non-local pseudopotentials : 0.532061E+00 0.133015E+00 - hartree potentials : 0.658274E-03 0.164568E-03 - ion-ion interaction : 0.124004E+01 0.310010E+00 - structure factors : 0.318186E-01 0.795466E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.455832E-01 0.113958E-01 - queue fft : 0.182128E+00 0.455319E-01 - queue fft (serial) : 0.100230E+00 0.250576E-01 - queue fft (message passing): 0.674551E-01 0.168638E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:58 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 68 -208.52284399 -2.8D-05 0.19018 0.04140 0.00002 0.00007 3731.1 - ok ok - - Forcing step in negative mode 1 eval=-1.5D+03 grad= 1.2D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.7D+02 grad=-9.7D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-8.3D+01 grad= 1.9D-01 step=-9.0D-03 - Forcing step in negative mode 4 eval=-4.2D+01 grad= 4.7D-03 step=-9.0D-03 - Forcing step in negative mode 5 eval=-2.4D+01 grad=-7.6D-02 step= 9.0D-03 - Forcing step in negative mode 6 eval=-6.7D-01 grad=-2.2D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970620068207 48.00000000000000 2.9379931793016567E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.729 0.134 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.378 0.743 9.618 > - reciprocal: b1=< 0.934 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.730 b= 10.960 c= 9.745 - alpha= 85.628 beta= 98.039 gamma= 88.860 - omega= 709.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64299757 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084977588E+03 -0.81633E-04 0.11711E-01 - 20 -0.2084979039E+03 -0.12245E-05 0.33765E-05 - 30 -0.2084979066E+03 -0.40978E-07 0.64755E-07 - 40 -0.2084979067E+03 -0.13597E-08 0.33993E-08 - 50 -0.2084979067E+03 -0.95484E-09 0.51511E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084979067E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2418442721E+02 ( 0.50384E+00/electron) - hartree energy : 0.4615211402E+02 ( 0.96150E+00/electron) - exc-corr energy : -0.5249162643E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019084179E+03 ( -0.96147E+01/ion) - - kinetic (planewave) : 0.1473678781E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1443767184E+03 ( -0.30078E+01/electron) - V_nl (planewave) : -0.3241136101E+01 ( -0.67524E-01/electron) - V_Coul (planewave) : 0.9230422804E+02 ( 0.19230E+01/electron) - V_xc. (planewave) : -0.6786982442E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358907821E+00 - - orbital energies: - 0.7027489E+00 ( 19.123eV) - 0.6103255E+00 ( 16.608eV) - 0.5790926E+00 ( 15.758eV) - 0.5625138E+00 ( 15.307eV) - 0.5584859E+00 ( 15.197eV) - 0.5461295E+00 ( 14.861eV) - 0.5441257E+00 ( 14.807eV) - 0.5430021E+00 ( 14.776eV) - 0.5301567E+00 ( 14.426eV) - 0.5136721E+00 ( 13.978eV) - 0.5054055E+00 ( 13.753eV) - 0.4950868E+00 ( 13.472eV) - 0.4708215E+00 ( 12.812eV) - 0.4662739E+00 ( 12.688eV) - 0.4644840E+00 ( 12.639eV) - 0.4342261E+00 ( 11.816eV) - 0.4261051E+00 ( 11.595eV) - 0.4203440E+00 ( 11.438eV) - 0.4013855E+00 ( 10.922eV) - 0.3899387E+00 ( 10.611eV) - 0.3629321E+00 ( 9.876eV) - 0.3541926E+00 ( 9.638eV) - 0.3408512E+00 ( 9.275eV) - 0.3260211E+00 ( 8.872eV) - 0.3213757E+00 ( 8.745eV) - 0.3188662E+00 ( 8.677eV) - 0.3154762E+00 ( 8.585eV) - 0.2979074E+00 ( 8.107eV) - 0.2734707E+00 ( 7.442eV) - 0.2329075E+00 ( 6.338eV) - 0.2113235E+00 ( 5.750eV) - 0.2040799E+00 ( 5.553eV) - 0.1826802E+00 ( 4.971eV) - 0.1825656E+00 ( 4.968eV) - 0.1680574E+00 ( 4.573eV) - 0.1554791E+00 ( 4.231eV) - -0.5679538E-01 ( -1.545eV) - -0.9465769E-01 ( -2.576eV) - -0.1146870E+00 ( -3.121eV) - -0.1304805E+00 ( -3.551eV) - -0.1366987E+00 ( -3.720eV) - -0.1428294E+00 ( -3.887eV) - -0.1721288E+00 ( -4.684eV) - -0.2264736E+00 ( -6.163eV) - -0.2534300E+00 ( -6.896eV) - -0.2827325E+00 ( -7.694eV) - -0.3110384E+00 ( -8.464eV) - -0.3983446E+00 ( -10.840eV) - - Total PSPW energy : -0.2084979067E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309345E+01 - main loop : 0.140553E+02 - epilogue : 0.359561E-01 - total : 0.171847E+02 - cputime/step: 0.151132E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.111115E+00 0.119478E-02 - dot products : 0.264182E+01 0.284067E-01 - geodesic : 0.253357E+01 0.272427E-01 - ffm_dgemm : 0.488788E+00 0.525579E-02 - fmf_dgemm : 0.194994E+01 0.209671E-01 - m_diagonalize : 0.471206E-01 0.506673E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.328518E+00 0.353246E-02 - local pseudopotentials : 0.573874E-03 0.617068E-05 - non-local pseudopotentials : 0.341105E+01 0.366780E-01 - hartree potentials : 0.133629E-01 0.143687E-03 - ion-ion interaction : 0.147657E+01 0.158771E-01 - structure factors : 0.110178E+00 0.118471E-02 - phase factors : 0.550747E-04 0.592201E-06 - masking and packing : 0.446080E+00 0.479656E-02 - queue fft : 0.430293E+01 0.462681E-01 - queue fft (serial) : 0.235182E+01 0.252884E-01 - queue fft (message passing): 0.161056E+01 0.173179E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:53:16 2011 <<< - Line search: - step= 0.90 grad=-3.1D-03 hess= 3.4D-02 energy= -208.497907 mode=bracket - new step= 0.05 predicted energy= -208.522914 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995836199880 48.00000000000001 4.1638001199828523E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.336 0.705 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.967 c= 9.745 - alpha= 85.851 beta= 97.811 gamma= 89.084 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64184652 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085181910E+03 -0.74709E-04 0.10583E-01 - 20 -0.2085183222E+03 -0.10368E-05 0.29538E-05 - 30 -0.2085183244E+03 -0.31180E-07 0.48282E-07 - 40 -0.2085183245E+03 -0.10999E-08 0.23764E-08 - 50 -0.2085183245E+03 -0.79177E-09 0.41292E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085183245E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410891733E+02 ( 0.50227E+00/electron) - hartree energy : 0.4599429396E+02 ( 0.95821E+00/electron) - exc-corr energy : -0.5249150408E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020109485E+03 ( -0.96196E+01/ion) - - kinetic (planewave) : 0.1473889551E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441503390E+03 ( -0.30031E+01/electron) - V_nl (planewave) : -0.3248781880E+01 ( -0.67683E-01/electron) - V_Coul (planewave) : 0.9198858792E+02 ( 0.19164E+01/electron) - V_xc. (planewave) : -0.6786950473E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364265672E+00 - - orbital energies: - 0.7046117E+00 ( 19.174eV) - 0.6093896E+00 ( 16.582eV) - 0.5774790E+00 ( 15.714eV) - 0.5608516E+00 ( 15.262eV) - 0.5549269E+00 ( 15.100eV) - 0.5457785E+00 ( 14.852eV) - 0.5418878E+00 ( 14.746eV) - 0.5418501E+00 ( 14.745eV) - 0.5279631E+00 ( 14.367eV) - 0.5140481E+00 ( 13.988eV) - 0.5045050E+00 ( 13.728eV) - 0.4942235E+00 ( 13.449eV) - 0.4721672E+00 ( 12.848eV) - 0.4643781E+00 ( 12.636eV) - 0.4634817E+00 ( 12.612eV) - 0.4317344E+00 ( 11.748eV) - 0.4242068E+00 ( 11.543eV) - 0.4181767E+00 ( 11.379eV) - 0.4010385E+00 ( 10.913eV) - 0.3904003E+00 ( 10.623eV) - 0.3609658E+00 ( 9.822eV) - 0.3535821E+00 ( 9.622eV) - 0.3403418E+00 ( 9.261eV) - 0.3258815E+00 ( 8.868eV) - 0.3209785E+00 ( 8.734eV) - 0.3186153E+00 ( 8.670eV) - 0.3149675E+00 ( 8.571eV) - 0.2973831E+00 ( 8.092eV) - 0.2719799E+00 ( 7.401eV) - 0.2332938E+00 ( 6.348eV) - 0.2113407E+00 ( 5.751eV) - 0.2031059E+00 ( 5.527eV) - 0.1824627E+00 ( 4.965eV) - 0.1820090E+00 ( 4.953eV) - 0.1678066E+00 ( 4.566eV) - 0.1548242E+00 ( 4.213eV) - -0.5796951E-01 ( -1.577eV) - -0.9408564E-01 ( -2.560eV) - -0.1154612E+00 ( -3.142eV) - -0.1301564E+00 ( -3.542eV) - -0.1376072E+00 ( -3.745eV) - -0.1425786E+00 ( -3.880eV) - -0.1747274E+00 ( -4.755eV) - -0.2277491E+00 ( -6.197eV) - -0.2530167E+00 ( -6.885eV) - -0.2836491E+00 ( -7.719eV) - -0.3125038E+00 ( -8.504eV) - -0.3986738E+00 ( -10.849eV) - - Total PSPW energy : -0.2085183245E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308064E+01 - main loop : 0.142826E+02 - epilogue : 0.350289E-01 - total : 0.173982E+02 - cputime/step: 0.148777E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118504E+00 0.123441E-02 - dot products : 0.254591E+01 0.265199E-01 - geodesic : 0.262416E+01 0.273350E-01 - ffm_dgemm : 0.511789E+00 0.533114E-02 - fmf_dgemm : 0.202403E+01 0.210836E-01 - m_diagonalize : 0.485010E-01 0.505219E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339858E+00 0.354019E-02 - local pseudopotentials : 0.752926E-03 0.784298E-05 - non-local pseudopotentials : 0.317129E+01 0.330342E-01 - hartree potentials : 0.125077E-01 0.130288E-03 - ion-ion interaction : 0.147651E+01 0.153803E-01 - structure factors : 0.107029E+00 0.111489E-02 - phase factors : 0.579357E-04 0.603497E-06 - masking and packing : 0.511507E+00 0.532820E-02 - queue fft : 0.465888E+01 0.485300E-01 - queue fft (serial) : 0.249780E+01 0.260187E-01 - queue fft (message passing): 0.179785E+01 0.187276E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:53:33 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.704 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.860 beta= 97.802 gamma= 89.093 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64180106 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085182311E+03 -0.10538E-06 0.16820E-04 - 20 -0.2085182313E+03 -0.15328E-08 0.41036E-08 - 30 -0.2085182313E+03 -0.61191E-09 0.15445E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085182313E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410612580E+02 ( 0.50221E+00/electron) - hartree energy : 0.4598740691E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249134058E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020148893E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1473876607E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441392596E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3247809427E+01 ( -0.67663E-01/electron) - V_Coul (planewave) : 0.9197481382E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786927971E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364440708E+00 - - orbital energies: - 0.7046833E+00 ( 19.176eV) - 0.6093446E+00 ( 16.581eV) - 0.5774071E+00 ( 15.712eV) - 0.5608018E+00 ( 15.260eV) - 0.5548443E+00 ( 15.098eV) - 0.5457636E+00 ( 14.851eV) - 0.5418238E+00 ( 14.744eV) - 0.5418096E+00 ( 14.744eV) - 0.5278723E+00 ( 14.364eV) - 0.5140613E+00 ( 13.988eV) - 0.5044664E+00 ( 13.727eV) - 0.4941803E+00 ( 13.447eV) - 0.4722397E+00 ( 12.850eV) - 0.4643166E+00 ( 12.635eV) - 0.4634177E+00 ( 12.610eV) - 0.4316393E+00 ( 11.746eV) - 0.4241447E+00 ( 11.542eV) - 0.4181176E+00 ( 11.378eV) - 0.4010385E+00 ( 10.913eV) - 0.3904229E+00 ( 10.624eV) - 0.3608944E+00 ( 9.821eV) - 0.3535767E+00 ( 9.621eV) - 0.3403103E+00 ( 9.260eV) - 0.3258828E+00 ( 8.868eV) - 0.3209730E+00 ( 8.734eV) - 0.3186034E+00 ( 8.670eV) - 0.3149447E+00 ( 8.570eV) - 0.2973604E+00 ( 8.092eV) - 0.2719365E+00 ( 7.400eV) - 0.2333140E+00 ( 6.349eV) - 0.2113368E+00 ( 5.751eV) - 0.2030671E+00 ( 5.526eV) - 0.1824508E+00 ( 4.965eV) - 0.1819829E+00 ( 4.952eV) - 0.1678051E+00 ( 4.566eV) - 0.1547964E+00 ( 4.212eV) - -0.5802018E-01 ( -1.579eV) - -0.9407039E-01 ( -2.560eV) - -0.1154987E+00 ( -3.143eV) - -0.1301525E+00 ( -3.542eV) - -0.1376494E+00 ( -3.746eV) - -0.1425760E+00 ( -3.880eV) - -0.1748384E+00 ( -4.758eV) - -0.2278062E+00 ( -6.199eV) - -0.2530061E+00 ( -6.885eV) - -0.2836897E+00 ( -7.720eV) - -0.3125678E+00 ( -8.505eV) - -0.3986925E+00 ( -10.849eV) - - Total PSPW energy : -0.2085182313E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306719E+01 - main loop : 0.796199E+01 - epilogue : 0.363941E-01 - total : 0.110656E+02 - cputime/step: 0.153115E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.634146E-01 0.121951E-02 - dot products : 0.146712E+01 0.282138E-01 - geodesic : 0.141526E+01 0.272164E-01 - ffm_dgemm : 0.262932E+00 0.505638E-02 - fmf_dgemm : 0.106158E+01 0.204150E-01 - m_diagonalize : 0.258820E-01 0.497731E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183613E+00 0.353101E-02 - local pseudopotentials : 0.560999E-03 0.107884E-04 - non-local pseudopotentials : 0.189214E+01 0.363873E-01 - hartree potentials : 0.714779E-02 0.137457E-03 - ion-ion interaction : 0.885541E+00 0.170296E-01 - structure factors : 0.653567E-01 0.125686E-02 - phase factors : 0.629425E-04 0.121043E-05 - masking and packing : 0.256285E+00 0.492857E-02 - queue fft : 0.241712E+01 0.464830E-01 - queue fft (serial) : 0.132273E+01 0.254370E-01 - queue fft (message passing): 0.903905E+00 0.173828E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:53:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996464232302 48.00000000000001 3.5357676978264863E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.333 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.866 beta= 97.796 gamma= 89.099 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64177077 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085228079E+03 -0.26878E-06 0.17431E-04 - 20 -0.2085228085E+03 -0.91390E-08 0.26195E-07 - 30 -0.2085228085E+03 -0.65305E-09 0.65553E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085228085E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410374295E+02 ( 0.50216E+00/electron) - hartree energy : 0.4598723009E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249214000E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020175107E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1473991464E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441448600E+03 ( -0.30030E+01/electron) - V_nl (planewave) : -0.3254674405E+01 ( -0.67806E-01/electron) - V_Coul (planewave) : 0.9197446017E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787032927E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364729814E+00 - - orbital energies: - 0.7047032E+00 ( 19.176eV) - 0.6092395E+00 ( 16.578eV) - 0.5774209E+00 ( 15.713eV) - 0.5606325E+00 ( 15.256eV) - 0.5547476E+00 ( 15.096eV) - 0.5458333E+00 ( 14.853eV) - 0.5418835E+00 ( 14.746eV) - 0.5416670E+00 ( 14.740eV) - 0.5276300E+00 ( 14.358eV) - 0.5139721E+00 ( 13.986eV) - 0.5044459E+00 ( 13.727eV) - 0.4940648E+00 ( 13.444eV) - 0.4724219E+00 ( 12.855eV) - 0.4642756E+00 ( 12.634eV) - 0.4634681E+00 ( 12.612eV) - 0.4315322E+00 ( 11.743eV) - 0.4242016E+00 ( 11.543eV) - 0.4180866E+00 ( 11.377eV) - 0.4010284E+00 ( 10.913eV) - 0.3902380E+00 ( 10.619eV) - 0.3605681E+00 ( 9.812eV) - 0.3536161E+00 ( 9.622eV) - 0.3402126E+00 ( 9.258eV) - 0.3258825E+00 ( 8.868eV) - 0.3209599E+00 ( 8.734eV) - 0.3187118E+00 ( 8.673eV) - 0.3147871E+00 ( 8.566eV) - 0.2973878E+00 ( 8.092eV) - 0.2718384E+00 ( 7.397eV) - 0.2333802E+00 ( 6.351eV) - 0.2113984E+00 ( 5.752eV) - 0.2030940E+00 ( 5.527eV) - 0.1824375E+00 ( 4.964eV) - 0.1819221E+00 ( 4.950eV) - 0.1677576E+00 ( 4.565eV) - 0.1548137E+00 ( 4.213eV) - -0.5803826E-01 ( -1.579eV) - -0.9407239E-01 ( -2.560eV) - -0.1154673E+00 ( -3.142eV) - -0.1301390E+00 ( -3.541eV) - -0.1376028E+00 ( -3.744eV) - -0.1425492E+00 ( -3.879eV) - -0.1748323E+00 ( -4.757eV) - -0.2278027E+00 ( -6.199eV) - -0.2529748E+00 ( -6.884eV) - -0.2836524E+00 ( -7.719eV) - -0.3125957E+00 ( -8.506eV) - -0.3986622E+00 ( -10.848eV) - - Total PSPW energy : -0.2085228085E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309227E+01 - main loop : 0.975452E+01 - epilogue : 0.351908E-01 - total : 0.128820E+02 - cputime/step: 0.147796E+00 ( 66 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.803623E-01 0.121761E-02 - dot products : 0.177695E+01 0.269235E-01 - geodesic : 0.176498E+01 0.267421E-01 - ffm_dgemm : 0.342269E+00 0.518590E-02 - fmf_dgemm : 0.141223E+01 0.213974E-01 - m_diagonalize : 0.329807E-01 0.499707E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.233295E+00 0.353478E-02 - local pseudopotentials : 0.616074E-03 0.933445E-05 - non-local pseudopotentials : 0.232171E+01 0.351774E-01 - hartree potentials : 0.933218E-02 0.141397E-03 - ion-ion interaction : 0.886134E+00 0.134263E-01 - structure factors : 0.701826E-01 0.106337E-02 - phase factors : 0.503063E-04 0.762217E-06 - masking and packing : 0.340564E+00 0.516005E-02 - queue fft : 0.310725E+01 0.470796E-01 - queue fft (serial) : 0.168440E+01 0.255213E-01 - queue fft (message passing): 0.117874E+01 0.178598E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:53:57 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991810570343 47.99999999999999 8.1894296570794722E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.704 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.860 beta= 97.802 gamma= 89.093 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64180106 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085182337E+03 -0.24884E-06 0.15455E-04 - 20 -0.2085182342E+03 -0.81326E-08 0.23091E-07 - 30 -0.2085182342E+03 -0.82602E-09 0.50734E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085182342E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410601071E+02 ( 0.50221E+00/electron) - hartree energy : 0.4598709685E+02 ( 0.95806E+00/electron) - exc-corr energy : -0.5249133936E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020150855E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1473876422E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441387667E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3247781759E+01 ( -0.67662E-01/electron) - V_Coul (planewave) : 0.9197419370E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786927673E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364448312E+00 - - orbital energies: - 0.7046879E+00 ( 19.176eV) - 0.6093429E+00 ( 16.581eV) - 0.5773969E+00 ( 15.712eV) - 0.5607963E+00 ( 15.260eV) - 0.5548416E+00 ( 15.098eV) - 0.5457615E+00 ( 14.851eV) - 0.5418236E+00 ( 14.744eV) - 0.5418067E+00 ( 14.743eV) - 0.5278713E+00 ( 14.364eV) - 0.5140575E+00 ( 13.988eV) - 0.5044663E+00 ( 13.727eV) - 0.4941813E+00 ( 13.447eV) - 0.4722399E+00 ( 12.850eV) - 0.4643171E+00 ( 12.635eV) - 0.4634149E+00 ( 12.610eV) - 0.4316322E+00 ( 11.745eV) - 0.4241449E+00 ( 11.542eV) - 0.4181171E+00 ( 11.378eV) - 0.4010374E+00 ( 10.913eV) - 0.3904243E+00 ( 10.624eV) - 0.3608918E+00 ( 9.820eV) - 0.3535756E+00 ( 9.621eV) - 0.3403113E+00 ( 9.260eV) - 0.3258833E+00 ( 8.868eV) - 0.3209716E+00 ( 8.734eV) - 0.3186035E+00 ( 8.670eV) - 0.3149452E+00 ( 8.570eV) - 0.2973623E+00 ( 8.092eV) - 0.2719368E+00 ( 7.400eV) - 0.2333126E+00 ( 6.349eV) - 0.2113341E+00 ( 5.751eV) - 0.2030657E+00 ( 5.526eV) - 0.1824515E+00 ( 4.965eV) - 0.1819759E+00 ( 4.952eV) - 0.1678060E+00 ( 4.566eV) - 0.1547975E+00 ( 4.212eV) - -0.5802106E-01 ( -1.579eV) - -0.9406962E-01 ( -2.560eV) - -0.1155015E+00 ( -3.143eV) - -0.1301515E+00 ( -3.542eV) - -0.1376508E+00 ( -3.746eV) - -0.1425774E+00 ( -3.880eV) - -0.1748432E+00 ( -4.758eV) - -0.2278070E+00 ( -6.199eV) - -0.2530123E+00 ( -6.885eV) - -0.2836859E+00 ( -7.720eV) - -0.3125669E+00 ( -8.505eV) - -0.3986938E+00 ( -10.849eV) - - Total PSPW energy : -0.2085182342E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307633E+01 - main loop : 0.906624E+01 - epilogue : 0.386240E-01 - total : 0.121812E+02 - cputime/step: 0.148627E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.740817E-01 0.121445E-02 - dot products : 0.165470E+01 0.271263E-01 - geodesic : 0.161054E+01 0.264023E-01 - ffm_dgemm : 0.328985E+00 0.539320E-02 - fmf_dgemm : 0.129500E+01 0.212295E-01 - m_diagonalize : 0.317147E-01 0.519913E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.215508E+00 0.353293E-02 - local pseudopotentials : 0.545025E-03 0.893483E-05 - non-local pseudopotentials : 0.213772E+01 0.350446E-01 - hartree potentials : 0.850439E-02 0.139416E-03 - ion-ion interaction : 0.885722E+00 0.145200E-01 - structure factors : 0.685766E-01 0.112421E-02 - phase factors : 0.627041E-04 0.102794E-05 - masking and packing : 0.301049E+00 0.493523E-02 - queue fft : 0.285419E+01 0.467900E-01 - queue fft (serial) : 0.155477E+01 0.254881E-01 - queue fft (message passing): 0.107458E+01 0.176160E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:09 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.704 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.860 beta= 97.802 gamma= 89.093 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64180106 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085182399E+03 -0.27246E-08 0.52142E-06 - 20 -0.2085182399E+03 -0.69120E-09 0.65585E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085182399E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410583071E+02 ( 0.50220E+00/electron) - hartree energy : 0.4598652855E+02 ( 0.95805E+00/electron) - exc-corr energy : -0.5249134238E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020154774E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1473876039E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441378738E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3247678801E+01 ( -0.67660E-01/electron) - V_Coul (planewave) : 0.9197305711E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786927770E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364460099E+00 - - orbital energies: - 0.7046944E+00 ( 19.176eV) - 0.6093406E+00 ( 16.581eV) - 0.5773761E+00 ( 15.711eV) - 0.5607863E+00 ( 15.260eV) - 0.5548369E+00 ( 15.098eV) - 0.5457582E+00 ( 14.851eV) - 0.5418241E+00 ( 14.744eV) - 0.5418016E+00 ( 14.743eV) - 0.5278695E+00 ( 14.364eV) - 0.5140503E+00 ( 13.988eV) - 0.5044666E+00 ( 13.727eV) - 0.4941833E+00 ( 13.448eV) - 0.4722413E+00 ( 12.850eV) - 0.4643189E+00 ( 12.635eV) - 0.4634098E+00 ( 12.610eV) - 0.4316182E+00 ( 11.745eV) - 0.4241464E+00 ( 11.542eV) - 0.4181168E+00 ( 11.378eV) - 0.4010356E+00 ( 10.913eV) - 0.3904280E+00 ( 10.624eV) - 0.3608869E+00 ( 9.820eV) - 0.3535736E+00 ( 9.621eV) - 0.3403129E+00 ( 9.260eV) - 0.3258846E+00 ( 8.868eV) - 0.3209695E+00 ( 8.734eV) - 0.3186038E+00 ( 8.670eV) - 0.3149469E+00 ( 8.570eV) - 0.2973664E+00 ( 8.092eV) - 0.2719382E+00 ( 7.400eV) - 0.2333106E+00 ( 6.349eV) - 0.2113296E+00 ( 5.751eV) - 0.2030640E+00 ( 5.526eV) - 0.1824537E+00 ( 4.965eV) - 0.1819628E+00 ( 4.951eV) - 0.1678086E+00 ( 4.566eV) - 0.1548001E+00 ( 4.212eV) - -0.5802295E-01 ( -1.579eV) - -0.9406655E-01 ( -2.560eV) - -0.1155067E+00 ( -3.143eV) - -0.1301492E+00 ( -3.542eV) - -0.1376527E+00 ( -3.746eV) - -0.1425794E+00 ( -3.880eV) - -0.1748531E+00 ( -4.758eV) - -0.2278078E+00 ( -6.199eV) - -0.2530236E+00 ( -6.885eV) - -0.2836772E+00 ( -7.719eV) - -0.3125651E+00 ( -8.505eV) - -0.3986954E+00 ( -10.849eV) - - Total PSPW energy : -0.2085182399E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223214E+00 - main loop : 0.479130E+01 - epilogue : 0.360270E-01 - total : 0.505054E+01 - cputime/step: 0.154558E+00 ( 31 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.397618E-01 0.128264E-02 - dot products : 0.824464E+00 0.265956E-01 - geodesic : 0.795968E+00 0.256764E-01 - ffm_dgemm : 0.164599E+00 0.530966E-02 - fmf_dgemm : 0.632498E+00 0.204032E-01 - m_diagonalize : 0.158532E-01 0.511392E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.109599E+00 0.353545E-02 - local pseudopotentials : 0.599861E-03 0.193504E-04 - non-local pseudopotentials : 0.107913E+01 0.348108E-01 - hartree potentials : 0.411940E-02 0.132884E-03 - ion-ion interaction : 0.590339E+00 0.190432E-01 - structure factors : 0.403070E-01 0.130023E-02 - phase factors : 0.622272E-04 0.200733E-05 - masking and packing : 0.171427E+00 0.552990E-02 - queue fft : 0.149085E+01 0.480919E-01 - queue fft (serial) : 0.802540E+00 0.258884E-01 - queue fft (message passing): 0.572521E+00 0.184684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:14 2011 <<< -warning: line search wanted E= -208.522914 found E= -208.518325 Giving up search, set alpha= 0.01 - - -------- - Step 69 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00414973 5.48790532 3.04666926 - 2 Si 14.0000 4.38395569 6.28923119 6.58063432 - 3 Si 14.0000 1.98516299 10.00062268 3.33652371 - 4 Si 14.0000 3.40294243 1.77651383 6.29077988 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28118794 9.13632090 8.75509651 - 7 Mg 12.0000 4.10691748 2.64081562 0.87220707 - 8 O 8.0000 0.11548273 8.30449351 1.66170816 - 9 O 8.0000 5.27262269 3.47264301 7.96559542 - 10 O 8.0000 3.49502740 7.25503969 3.48190380 - 11 O 8.0000 1.89307802 4.52209682 6.14539978 - 12 O 8.0000 0.63255881 5.80658363 9.56379449 - 13 O 8.0000 4.75554661 5.97055289 0.06350910 - 14 O 8.0000 1.27813441 2.09190672 2.33180350 - 15 O 8.0000 4.10997101 9.68522980 7.29550009 - 16 O 8.0000 4.62493430 11.29076215 3.59650558 - 17 O 8.0000 0.76317112 0.48637436 6.03079800 - 18 O 8.0000 0.14004364 7.70757471 5.64856533 - 19 O 8.0000 5.24806178 4.06956180 3.97873825 - 20 H 1.0000 5.60018402 9.23601759 4.86764694 - 21 H 1.0000 -0.21207860 2.54111892 4.75965664 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.861 beta= 97.801 gamma= 89.095 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.106 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.334 0.703 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.861 beta= 97.801 gamma= 89.095 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64179349 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085251123E+03 -0.13388E-06 0.86463E-05 - 20 -0.2085251126E+03 -0.50313E-08 0.17696E-07 - 30 -0.2085251126E+03 -0.87695E-09 0.37309E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085251126E+03 ( -0.99298E+01/ion) - total orbital energy: 0.2410489125E+02 ( 0.50219E+00/electron) - hartree energy : 0.4599285410E+02 ( 0.95818E+00/electron) - exc-corr energy : -0.5249274468E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020155451E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1474067340E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1441568974E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.3259513522E+01 ( -0.67907E-01/electron) - V_Coul (planewave) : 0.9198570821E+02 ( 0.19164E+01/electron) - V_xc. (planewave) : -0.6787114004E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364736089E+00 - - orbital energies: - 0.7046547E+00 ( 19.175eV) - 0.6092999E+00 ( 16.580eV) - 0.5774432E+00 ( 15.713eV) - 0.5606296E+00 ( 15.256eV) - 0.5548056E+00 ( 15.097eV) - 0.5457873E+00 ( 14.852eV) - 0.5418806E+00 ( 14.745eV) - 0.5417350E+00 ( 14.741eV) - 0.5277256E+00 ( 14.360eV) - 0.5139853E+00 ( 13.986eV) - 0.5044709E+00 ( 13.727eV) - 0.4941310E+00 ( 13.446eV) - 0.4722863E+00 ( 12.852eV) - 0.4642573E+00 ( 12.633eV) - 0.4634723E+00 ( 12.612eV) - 0.4315734E+00 ( 11.744eV) - 0.4241715E+00 ( 11.542eV) - 0.4180710E+00 ( 11.376eV) - 0.4010268E+00 ( 10.913eV) - 0.3902042E+00 ( 10.618eV) - 0.3606190E+00 ( 9.813eV) - 0.3535812E+00 ( 9.622eV) - 0.3402651E+00 ( 9.259eV) - 0.3258684E+00 ( 8.867eV) - 0.3209652E+00 ( 8.734eV) - 0.3186314E+00 ( 8.670eV) - 0.3148447E+00 ( 8.567eV) - 0.2974055E+00 ( 8.093eV) - 0.2718644E+00 ( 7.398eV) - 0.2333404E+00 ( 6.350eV) - 0.2113957E+00 ( 5.752eV) - 0.2030752E+00 ( 5.526eV) - 0.1824554E+00 ( 4.965eV) - 0.1819405E+00 ( 4.951eV) - 0.1676948E+00 ( 4.563eV) - 0.1548416E+00 ( 4.213eV) - -0.5798686E-01 ( -1.578eV) - -0.9408036E-01 ( -2.560eV) - -0.1154158E+00 ( -3.141eV) - -0.1301064E+00 ( -3.540eV) - -0.1375656E+00 ( -3.743eV) - -0.1425293E+00 ( -3.878eV) - -0.1747499E+00 ( -4.755eV) - -0.2277614E+00 ( -6.198eV) - -0.2529530E+00 ( -6.883eV) - -0.2836277E+00 ( -7.718eV) - -0.3125369E+00 ( -8.505eV) - -0.3986412E+00 ( -10.848eV) - - Total PSPW energy : -0.2085251126E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00145 0.00411 0.00203 ) - 2 Si ( 0.00145 -0.00411 -0.00203 ) - 3 Si ( 0.00305 -0.00511 -0.00052 ) - 4 Si ( -0.00305 0.00511 0.00052 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00408 -0.00340 -0.00452 ) - 7 Mg ( 0.00408 0.00340 0.00452 ) - 8 O ( -0.00022 0.00569 -0.00336 ) - 9 O ( 0.00022 -0.00569 0.00336 ) - 10 O ( -0.00191 -0.00241 -0.00215 ) - 11 O ( 0.00191 0.00241 0.00215 ) - 12 O ( -0.00267 0.00479 -0.00764 ) - 13 O ( 0.00267 -0.00479 0.00764 ) - 14 O ( -0.00067 0.00359 0.00286 ) - 15 O ( 0.00067 -0.00359 -0.00286 ) - 16 O ( -0.00021 -0.00009 0.00256 ) - 17 O ( 0.00021 0.00009 -0.00256 ) - 18 O ( 0.00397 -0.00536 0.00036 ) - 19 O ( -0.00397 0.00536 -0.00036 ) - 20 H ( -0.00015 0.00141 0.00125 ) - 21 H ( 0.00015 -0.00141 -0.00125 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.256890E-01 - |F|/nion = 0.122328E-02 - max|Fatom|= 0.940717E-02 ( 0.484eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00136 -0.00941 0.01018 ) - ( -0.01806 0.01020 -0.01889 ) - ( 0.01496 -0.01685 0.00194 ) - =================================================== - |S| = 0.38640E-01 - pressure = 0.360E-02 au - = 0.106E+01 Mbar - = 0.106E+03 GPa - = 0.104E+07 atm - - - dE/da = -0.00164 - dE/db = 0.01020 - dE/dc = -0.00084 - dE/dalpha = 0.18661 - dE/dbeta = -0.10088 - dE/dgamma = 0.12884 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306704E+01 - main loop : 0.134807E+02 - epilogue : 0.364380E-01 - total : 0.165842E+02 - cputime/step: 0.228487E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.989797E-01 0.167762E-02 - dot products : 0.183252E+01 0.310597E-01 - geodesic : 0.160320E+01 0.271729E-01 - ffm_dgemm : 0.314107E+00 0.532385E-02 - fmf_dgemm : 0.126097E+01 0.213724E-01 - m_diagonalize : 0.304742E-01 0.516512E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208483E+00 0.353361E-02 - local pseudopotentials : 0.484419E-02 0.821049E-04 - non-local pseudopotentials : 0.242359E+01 0.410778E-01 - hartree potentials : 0.830817E-02 0.140816E-03 - ion-ion interaction : 0.183120E+01 0.310372E-01 - structure factors : 0.839038E-01 0.142210E-02 - phase factors : 0.619888E-04 0.105066E-05 - masking and packing : 0.307676E+00 0.521484E-02 - queue fft : 0.274184E+01 0.464719E-01 - queue fft (serial) : 0.149228E+01 0.252929E-01 - queue fft (message passing): 0.103318E+01 0.175115E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:31 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 69 -208.52511261 -2.3D-03 0.18661 0.04247 0.00001 0.00005 3823.5 - ok ok - - Forcing step in negative mode 1 eval=-3.4D+02 grad= 1.2D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.5D+02 grad=-1.1D-01 step= 9.0D-03 - Forcing step in negative mode 3 eval=-7.6D+01 grad= 1.9D-01 step=-9.0D-03 - Forcing step in negative mode 4 eval=-3.8D+01 grad= 1.4D-02 step=-9.0D-03 - Forcing step in negative mode 5 eval=-6.7D-01 grad=-1.7D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99951086625968 48.00000000000000 4.8913374031656076E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.730 0.171 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.427 0.790 9.607 > - reciprocal: b1=< 0.934 0.000 0.139 > - b2=< -0.015 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.732 b= 10.959 c= 9.745 - alpha= 85.352 beta= 98.297 gamma= 88.543 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64359300 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085035836E+03 -0.68319E-04 0.52495E-02 - 20 -0.2085036995E+03 -0.97396E-06 0.28349E-05 - 30 -0.2085037018E+03 -0.37253E-07 0.90010E-07 - 40 -0.2085037019E+03 -0.11631E-08 0.19403E-08 - 50 -0.2085037019E+03 -0.84401E-09 0.33160E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085037019E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2420788727E+02 ( 0.50433E+00/electron) - hartree energy : 0.4595505168E+02 ( 0.95740E+00/electron) - exc-corr energy : -0.5250177029E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2021369104E+03 ( -0.96256E+01/ion) - - kinetic (planewave) : 0.1474238622E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1439879409E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3255994111E+01 ( -0.67833E-01/electron) - V_Coul (planewave) : 0.9191010336E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6788214327E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8357939691E+00 - - orbital energies: - 0.7048853E+00 ( 19.181eV) - 0.6105441E+00 ( 16.614eV) - 0.5770565E+00 ( 15.703eV) - 0.5634868E+00 ( 15.333eV) - 0.5591169E+00 ( 15.214eV) - 0.5469089E+00 ( 14.882eV) - 0.5439289E+00 ( 14.801eV) - 0.5419842E+00 ( 14.748eV) - 0.5299101E+00 ( 14.420eV) - 0.5154830E+00 ( 14.027eV) - 0.5049935E+00 ( 13.742eV) - 0.4943228E+00 ( 13.451eV) - 0.4715084E+00 ( 12.830eV) - 0.4660690E+00 ( 12.682eV) - 0.4638082E+00 ( 12.621eV) - 0.4332902E+00 ( 11.791eV) - 0.4252343E+00 ( 11.571eV) - 0.4214261E+00 ( 11.468eV) - 0.4018106E+00 ( 10.934eV) - 0.3912879E+00 ( 10.648eV) - 0.3632164E+00 ( 9.884eV) - 0.3531707E+00 ( 9.610eV) - 0.3424219E+00 ( 9.318eV) - 0.3275888E+00 ( 8.914eV) - 0.3207509E+00 ( 8.728eV) - 0.3188294E+00 ( 8.676eV) - 0.3163125E+00 ( 8.607eV) - 0.2987421E+00 ( 8.129eV) - 0.2740207E+00 ( 7.457eV) - 0.2330323E+00 ( 6.341eV) - 0.2108958E+00 ( 5.739eV) - 0.2046458E+00 ( 5.569eV) - 0.1833434E+00 ( 4.989eV) - 0.1832464E+00 ( 4.986eV) - 0.1676258E+00 ( 4.561eV) - 0.1558473E+00 ( 4.241eV) - -0.5793328E-01 ( -1.576eV) - -0.9238304E-01 ( -2.514eV) - -0.1154728E+00 ( -3.142eV) - -0.1293880E+00 ( -3.521eV) - -0.1358996E+00 ( -3.698eV) - -0.1425558E+00 ( -3.879eV) - -0.1740272E+00 ( -4.736eV) - -0.2259438E+00 ( -6.148eV) - -0.2527540E+00 ( -6.878eV) - -0.2826812E+00 ( -7.692eV) - -0.3097300E+00 ( -8.428eV) - -0.3980333E+00 ( -10.831eV) - - Total PSPW energy : -0.2085037019E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308819E+01 - main loop : 0.140755E+02 - epilogue : 0.360129E-01 - total : 0.171997E+02 - cputime/step: 0.148163E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114064E+00 0.120068E-02 - dot products : 0.263360E+01 0.277221E-01 - geodesic : 0.250948E+01 0.264155E-01 - ffm_dgemm : 0.489262E+00 0.515013E-02 - fmf_dgemm : 0.192397E+01 0.202523E-01 - m_diagonalize : 0.478170E-01 0.503337E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335225E+00 0.352869E-02 - local pseudopotentials : 0.622034E-03 0.654773E-05 - non-local pseudopotentials : 0.333444E+01 0.350993E-01 - hartree potentials : 0.131006E-01 0.137901E-03 - ion-ion interaction : 0.147661E+01 0.155433E-01 - structure factors : 0.110144E+00 0.115941E-02 - phase factors : 0.538826E-04 0.567185E-06 - masking and packing : 0.462708E+00 0.487062E-02 - queue fft : 0.437901E+01 0.460948E-01 - queue fft (serial) : 0.240279E+01 0.252925E-01 - queue fft (message passing): 0.163097E+01 0.171681E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:48 2011 <<< - Line search: - step= 1.00 grad=-4.6D-03 hess= 2.6D-02 energy= -208.503702 mode=bracket - new step= 0.09 predicted energy= -208.525319 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970449705582 47.99999999999999 2.9550294418356771E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.112 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.342 0.711 9.626 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.967 c= 9.745 - alpha= 85.816 beta= 97.845 gamma= 89.045 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64194932 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085202075E+03 -0.56984E-04 0.44380E-02 - 20 -0.2085203050E+03 -0.79181E-06 0.23438E-05 - 30 -0.2085203068E+03 -0.28273E-07 0.63006E-07 - 40 -0.2085203069E+03 -0.88595E-09 0.13993E-08 - 50 -0.2085203069E+03 -0.64929E-09 0.25052E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085203069E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2411368306E+02 ( 0.50237E+00/electron) - hartree energy : 0.4598628526E+02 ( 0.95805E+00/electron) - exc-corr energy : -0.5249271706E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020260192E+03 ( -0.96203E+01/ion) - - kinetic (planewave) : 0.1473990761E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441327170E+03 ( -0.30028E+01/electron) - V_nl (planewave) : -0.3254214918E+01 ( -0.67796E-01/electron) - V_Coul (planewave) : 0.9197257052E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787103159E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364054667E+00 - - orbital energies: - 0.7046947E+00 ( 19.176eV) - 0.6094575E+00 ( 16.584eV) - 0.5773499E+00 ( 15.711eV) - 0.5609891E+00 ( 15.265eV) - 0.5550355E+00 ( 15.103eV) - 0.5459164E+00 ( 14.855eV) - 0.5419194E+00 ( 14.746eV) - 0.5418258E+00 ( 14.744eV) - 0.5280493E+00 ( 14.369eV) - 0.5142025E+00 ( 13.992eV) - 0.5045415E+00 ( 13.729eV) - 0.4942401E+00 ( 13.449eV) - 0.4720380E+00 ( 12.845eV) - 0.4644454E+00 ( 12.638eV) - 0.4635469E+00 ( 12.614eV) - 0.4317673E+00 ( 11.749eV) - 0.4241888E+00 ( 11.543eV) - 0.4183483E+00 ( 11.384eV) - 0.4010614E+00 ( 10.914eV) - 0.3904486E+00 ( 10.625eV) - 0.3610406E+00 ( 9.824eV) - 0.3534689E+00 ( 9.618eV) - 0.3403785E+00 ( 9.262eV) - 0.3260309E+00 ( 8.872eV) - 0.3208895E+00 ( 8.732eV) - 0.3186420E+00 ( 8.671eV) - 0.3150292E+00 ( 8.572eV) - 0.2974768E+00 ( 8.095eV) - 0.2720590E+00 ( 7.403eV) - 0.2332910E+00 ( 6.348eV) - 0.2112976E+00 ( 5.750eV) - 0.2032124E+00 ( 5.530eV) - 0.1824861E+00 ( 4.966eV) - 0.1820964E+00 ( 4.955eV) - 0.1677629E+00 ( 4.565eV) - 0.1549191E+00 ( 4.216eV) - -0.5798155E-01 ( -1.578eV) - -0.9386769E-01 ( -2.554eV) - -0.1154891E+00 ( -3.143eV) - -0.1300479E+00 ( -3.539eV) - -0.1374971E+00 ( -3.742eV) - -0.1425471E+00 ( -3.879eV) - -0.1747674E+00 ( -4.756eV) - -0.2276349E+00 ( -6.194eV) - -0.2529584E+00 ( -6.883eV) - -0.2835939E+00 ( -7.717eV) - -0.3122993E+00 ( -8.498eV) - -0.3986215E+00 ( -10.847eV) - - Total PSPW energy : -0.2085203069E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308197E+01 - main loop : 0.142135E+02 - epilogue : 0.385568E-01 - total : 0.173340E+02 - cputime/step: 0.151207E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113619E+00 0.120872E-02 - dot products : 0.258375E+01 0.274867E-01 - geodesic : 0.259471E+01 0.276033E-01 - ffm_dgemm : 0.502401E+00 0.534470E-02 - fmf_dgemm : 0.204319E+01 0.217361E-01 - m_diagonalize : 0.480399E-01 0.511063E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332342E+00 0.353556E-02 - local pseudopotentials : 0.679970E-03 0.723372E-05 - non-local pseudopotentials : 0.335238E+01 0.356636E-01 - hartree potentials : 0.132391E-01 0.140842E-03 - ion-ion interaction : 0.147650E+01 0.157075E-01 - structure factors : 0.108826E+00 0.115772E-02 - phase factors : 0.581741E-04 0.618874E-06 - masking and packing : 0.477553E+00 0.508035E-02 - queue fft : 0.442145E+01 0.470367E-01 - queue fft (serial) : 0.239633E+01 0.254929E-01 - queue fft (message passing): 0.168032E+01 0.178758E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995922500236 47.99999999999999 4.0774997636106036E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.336 0.705 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.967 c= 9.745 - alpha= 85.850 beta= 97.812 gamma= 89.082 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64183237 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085183230E+03 -0.28110E-06 0.23636E-04 - 20 -0.2085183235E+03 -0.41859E-08 0.12402E-07 - 30 -0.2085183235E+03 -0.81803E-09 0.21409E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085183235E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410768692E+02 ( 0.50224E+00/electron) - hartree energy : 0.4598584881E+02 ( 0.95804E+00/electron) - exc-corr energy : -0.5249157556E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020181577E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1473889013E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441350939E+03 ( -0.30028E+01/electron) - V_nl (planewave) : -0.3248246402E+01 ( -0.67672E-01/electron) - V_Coul (planewave) : 0.9197169762E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786957163E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364348556E+00 - - orbital energies: - 0.7046991E+00 ( 19.176eV) - 0.6093635E+00 ( 16.582eV) - 0.5773852E+00 ( 15.712eV) - 0.5608328E+00 ( 15.261eV) - 0.5548718E+00 ( 15.099eV) - 0.5457971E+00 ( 14.852eV) - 0.5418499E+00 ( 14.745eV) - 0.5418005E+00 ( 14.743eV) - 0.5279070E+00 ( 14.365eV) - 0.5140939E+00 ( 13.989eV) - 0.5044740E+00 ( 13.728eV) - 0.4941896E+00 ( 13.448eV) - 0.4722267E+00 ( 12.850eV) - 0.4643371E+00 ( 12.635eV) - 0.4634387E+00 ( 12.611eV) - 0.4316592E+00 ( 11.746eV) - 0.4241477E+00 ( 11.542eV) - 0.4181619E+00 ( 11.379eV) - 0.4010409E+00 ( 10.913eV) - 0.3904401E+00 ( 10.624eV) - 0.3609245E+00 ( 9.821eV) - 0.3535521E+00 ( 9.621eV) - 0.3403587E+00 ( 9.262eV) - 0.3259172E+00 ( 8.869eV) - 0.3209539E+00 ( 8.734eV) - 0.3186093E+00 ( 8.670eV) - 0.3149731E+00 ( 8.571eV) - 0.2973911E+00 ( 8.092eV) - 0.2719615E+00 ( 7.401eV) - 0.2333086E+00 ( 6.349eV) - 0.2113359E+00 ( 5.751eV) - 0.2030953E+00 ( 5.527eV) - 0.1824682E+00 ( 4.965eV) - 0.1820074E+00 ( 4.953eV) - 0.1677940E+00 ( 4.566eV) - 0.1548252E+00 ( 4.213eV) - -0.5802160E-01 ( -1.579eV) - -0.9402755E-01 ( -2.559eV) - -0.1155042E+00 ( -3.143eV) - -0.1301308E+00 ( -3.541eV) - -0.1376197E+00 ( -3.745eV) - -0.1425735E+00 ( -3.880eV) - -0.1748364E+00 ( -4.758eV) - -0.2277746E+00 ( -6.198eV) - -0.2529965E+00 ( -6.884eV) - -0.2836740E+00 ( -7.719eV) - -0.3125114E+00 ( -8.504eV) - -0.3986792E+00 ( -10.849eV) - - Total PSPW energy : -0.2085183235E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307775E+01 - main loop : 0.859343E+01 - epilogue : 0.358589E-01 - total : 0.117070E+02 - cputime/step: 0.148163E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.714405E-01 0.123173E-02 - dot products : 0.151475E+01 0.261164E-01 - geodesic : 0.146407E+01 0.252426E-01 - ffm_dgemm : 0.307199E+00 0.529653E-02 - fmf_dgemm : 0.122043E+01 0.210419E-01 - m_diagonalize : 0.304897E-01 0.525684E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205174E+00 0.353749E-02 - local pseudopotentials : 0.539064E-03 0.929421E-05 - non-local pseudopotentials : 0.198895E+01 0.342922E-01 - hartree potentials : 0.779295E-02 0.134361E-03 - ion-ion interaction : 0.886073E+00 0.152771E-01 - structure factors : 0.656729E-01 0.113229E-02 - phase factors : 0.600815E-04 0.103589E-05 - masking and packing : 0.304659E+00 0.525275E-02 - queue fft : 0.277314E+01 0.478127E-01 - queue fft (serial) : 0.149752E+01 0.258193E-01 - queue fft (message passing): 0.105809E+01 0.182429E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996462021511 47.99999999999999 3.5379784890210431E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.105 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.332 0.701 9.628 > - reciprocal: b1=< 0.935 0.000 0.129 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.873 beta= 97.790 gamma= 89.107 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64175466 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085227571E+03 -0.36813E-06 0.20290E-04 - 20 -0.2085227578E+03 -0.92771E-08 0.23688E-07 - 30 -0.2085227578E+03 -0.97592E-09 0.66753E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085227578E+03 ( -0.99297E+01/ion) - total orbital energy: 0.2410313347E+02 ( 0.50215E+00/electron) - hartree energy : 0.4599110940E+02 ( 0.95815E+00/electron) - exc-corr energy : -0.5249196500E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020129364E+03 ( -0.96197E+01/ion) - - kinetic (planewave) : 0.1473983679E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441527836E+03 ( -0.30032E+01/electron) - V_nl (planewave) : -0.3254550140E+01 ( -0.67803E-01/electron) - V_Coul (planewave) : 0.9198221879E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787011955E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8364762527E+00 - - orbital energies: - 0.7046627E+00 ( 19.175eV) - 0.6092360E+00 ( 16.578eV) - 0.5774669E+00 ( 15.714eV) - 0.5606180E+00 ( 15.255eV) - 0.5547477E+00 ( 15.096eV) - 0.5458043E+00 ( 14.852eV) - 0.5418661E+00 ( 14.745eV) - 0.5417026E+00 ( 14.741eV) - 0.5276264E+00 ( 14.358eV) - 0.5139354E+00 ( 13.985eV) - 0.5044514E+00 ( 13.727eV) - 0.4940703E+00 ( 13.444eV) - 0.4724112E+00 ( 12.855eV) - 0.4642753E+00 ( 12.634eV) - 0.4634678E+00 ( 12.612eV) - 0.4315441E+00 ( 11.743eV) - 0.4242194E+00 ( 11.544eV) - 0.4180620E+00 ( 11.376eV) - 0.4010262E+00 ( 10.913eV) - 0.3902134E+00 ( 10.618eV) - 0.3605619E+00 ( 9.811eV) - 0.3536429E+00 ( 9.623eV) - 0.3401749E+00 ( 9.257eV) - 0.3258476E+00 ( 8.867eV) - 0.3209808E+00 ( 8.734eV) - 0.3187100E+00 ( 8.673eV) - 0.3147670E+00 ( 8.565eV) - 0.2973648E+00 ( 8.092eV) - 0.2718281E+00 ( 7.397eV) - 0.2333790E+00 ( 6.351eV) - 0.2114010E+00 ( 5.753eV) - 0.2030792E+00 ( 5.526eV) - 0.1824243E+00 ( 4.964eV) - 0.1819067E+00 ( 4.950eV) - 0.1677696E+00 ( 4.565eV) - 0.1547948E+00 ( 4.212eV) - -0.5801898E-01 ( -1.579eV) - -0.9412048E-01 ( -2.561eV) - -0.1154486E+00 ( -3.142eV) - -0.1301619E+00 ( -3.542eV) - -0.1376180E+00 ( -3.745eV) - -0.1425525E+00 ( -3.879eV) - -0.1747969E+00 ( -4.757eV) - -0.2278151E+00 ( -6.199eV) - -0.2529874E+00 ( -6.884eV) - -0.2836545E+00 ( -7.719eV) - -0.3126298E+00 ( -8.507eV) - -0.3986688E+00 ( -10.848eV) - - Total PSPW energy : -0.2085227578E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308065E+01 - main loop : 0.913064E+01 - epilogue : 0.382590E-01 - total : 0.122495E+02 - cputime/step: 0.149683E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.744433E-01 0.122038E-02 - dot products : 0.164644E+01 0.269909E-01 - geodesic : 0.164188E+01 0.269161E-01 - ffm_dgemm : 0.329689E+00 0.540473E-02 - fmf_dgemm : 0.133587E+01 0.218994E-01 - m_diagonalize : 0.318127E-01 0.521519E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.215869E+00 0.353884E-02 - local pseudopotentials : 0.669003E-03 0.109673E-04 - non-local pseudopotentials : 0.215631E+01 0.353493E-01 - hartree potentials : 0.870585E-02 0.142719E-03 - ion-ion interaction : 0.885862E+00 0.145223E-01 - structure factors : 0.677431E-01 0.111054E-02 - phase factors : 0.581741E-04 0.953674E-06 - masking and packing : 0.311565E+00 0.510763E-02 - queue fft : 0.286969E+01 0.470440E-01 - queue fft (serial) : 0.155589E+01 0.255065E-01 - queue fft (message passing): 0.108633E+01 0.178086E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991801792422 48.00000000000000 8.1982075776920738E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.336 0.705 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.967 c= 9.745 - alpha= 85.850 beta= 97.812 gamma= 89.082 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64183237 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085183232E+03 -0.35566E-06 0.18364E-04 - 20 -0.2085183239E+03 -0.87510E-08 0.21900E-07 - 30 -0.2085183239E+03 -0.92054E-09 0.59276E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085183239E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410763460E+02 ( 0.50224E+00/electron) - hartree energy : 0.4598583561E+02 ( 0.95804E+00/electron) - exc-corr energy : -0.5249157956E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020181203E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1473889498E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441351051E+03 ( -0.30028E+01/electron) - V_nl (planewave) : -0.3248304335E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9197167123E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786957703E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364352645E+00 - - orbital energies: - 0.7047005E+00 ( 19.176eV) - 0.6093634E+00 ( 16.582eV) - 0.5773855E+00 ( 15.712eV) - 0.5608328E+00 ( 15.261eV) - 0.5548715E+00 ( 15.099eV) - 0.5457952E+00 ( 14.852eV) - 0.5418490E+00 ( 14.745eV) - 0.5417998E+00 ( 14.743eV) - 0.5279061E+00 ( 14.365eV) - 0.5140941E+00 ( 13.989eV) - 0.5044734E+00 ( 13.728eV) - 0.4941905E+00 ( 13.448eV) - 0.4722258E+00 ( 12.850eV) - 0.4643368E+00 ( 12.635eV) - 0.4634376E+00 ( 12.611eV) - 0.4316592E+00 ( 11.746eV) - 0.4241474E+00 ( 11.542eV) - 0.4181622E+00 ( 11.379eV) - 0.4010396E+00 ( 10.913eV) - 0.3904383E+00 ( 10.624eV) - 0.3609241E+00 ( 9.821eV) - 0.3535514E+00 ( 9.621eV) - 0.3403591E+00 ( 9.262eV) - 0.3259171E+00 ( 8.869eV) - 0.3209545E+00 ( 8.734eV) - 0.3186092E+00 ( 8.670eV) - 0.3149724E+00 ( 8.571eV) - 0.2973898E+00 ( 8.092eV) - 0.2719612E+00 ( 7.400eV) - 0.2333092E+00 ( 6.349eV) - 0.2113348E+00 ( 5.751eV) - 0.2030943E+00 ( 5.527eV) - 0.1824675E+00 ( 4.965eV) - 0.1820073E+00 ( 4.953eV) - 0.1677927E+00 ( 4.566eV) - 0.1548220E+00 ( 4.213eV) - -0.5802313E-01 ( -1.579eV) - -0.9402770E-01 ( -2.559eV) - -0.1155038E+00 ( -3.143eV) - -0.1301311E+00 ( -3.541eV) - -0.1376205E+00 ( -3.745eV) - -0.1425734E+00 ( -3.880eV) - -0.1748367E+00 ( -4.758eV) - -0.2277752E+00 ( -6.198eV) - -0.2529974E+00 ( -6.884eV) - -0.2836742E+00 ( -7.719eV) - -0.3125146E+00 ( -8.504eV) - -0.3986804E+00 ( -10.849eV) - - Total PSPW energy : -0.2085183239E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308660E+01 - main loop : 0.919694E+01 - epilogue : 0.358400E-01 - total : 0.123194E+02 - cputime/step: 0.148338E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.753865E-01 0.121591E-02 - dot products : 0.168721E+01 0.272130E-01 - geodesic : 0.159821E+01 0.257776E-01 - ffm_dgemm : 0.325710E+00 0.525338E-02 - fmf_dgemm : 0.129840E+01 0.209419E-01 - m_diagonalize : 0.317452E-01 0.512019E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219102E+00 0.353390E-02 - local pseudopotentials : 0.568151E-03 0.916373E-05 - non-local pseudopotentials : 0.221364E+01 0.357038E-01 - hartree potentials : 0.870037E-02 0.140329E-03 - ion-ion interaction : 0.885922E+00 0.142891E-01 - structure factors : 0.696485E-01 0.112336E-02 - phase factors : 0.631809E-04 0.101905E-05 - masking and packing : 0.303782E+00 0.489971E-02 - queue fft : 0.289204E+01 0.466458E-01 - queue fft (serial) : 0.158279E+01 0.255289E-01 - queue fft (message passing): 0.108230E+01 0.174564E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:42 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.336 0.705 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.967 c= 9.745 - alpha= 85.850 beta= 97.812 gamma= 89.082 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64183237 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085183246E+03 -0.20651E-09 0.23155E-07 - 20 -0.2085183246E+03 -0.14732E-09 0.11069E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085183246E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410758863E+02 ( 0.50224E+00/electron) - hartree energy : 0.4598586885E+02 ( 0.95804E+00/electron) - exc-corr energy : -0.5249159180E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020180456E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1473890178E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441352532E+03 ( -0.30028E+01/electron) - V_nl (planewave) : -0.3248320659E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9197173769E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786959301E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364356518E+00 - - orbital energies: - 0.7046996E+00 ( 19.176eV) - 0.6093638E+00 ( 16.582eV) - 0.5773857E+00 ( 15.712eV) - 0.5608333E+00 ( 15.261eV) - 0.5548709E+00 ( 15.099eV) - 0.5457924E+00 ( 14.852eV) - 0.5418481E+00 ( 14.745eV) - 0.5417993E+00 ( 14.743eV) - 0.5279051E+00 ( 14.365eV) - 0.5140947E+00 ( 13.989eV) - 0.5044730E+00 ( 13.728eV) - 0.4941923E+00 ( 13.448eV) - 0.4722255E+00 ( 12.850eV) - 0.4643372E+00 ( 12.635eV) - 0.4634361E+00 ( 12.611eV) - 0.4316593E+00 ( 11.746eV) - 0.4241480E+00 ( 11.542eV) - 0.4181633E+00 ( 11.379eV) - 0.4010373E+00 ( 10.913eV) - 0.3904355E+00 ( 10.624eV) - 0.3609237E+00 ( 9.821eV) - 0.3535501E+00 ( 9.621eV) - 0.3403597E+00 ( 9.262eV) - 0.3259174E+00 ( 8.869eV) - 0.3209565E+00 ( 8.734eV) - 0.3186092E+00 ( 8.670eV) - 0.3149715E+00 ( 8.571eV) - 0.2973879E+00 ( 8.092eV) - 0.2719613E+00 ( 7.401eV) - 0.2333113E+00 ( 6.349eV) - 0.2113338E+00 ( 5.751eV) - 0.2030936E+00 ( 5.527eV) - 0.1824670E+00 ( 4.965eV) - 0.1820085E+00 ( 4.953eV) - 0.1677914E+00 ( 4.566eV) - 0.1548170E+00 ( 4.213eV) - -0.5802528E-01 ( -1.579eV) - -0.9402762E-01 ( -2.559eV) - -0.1155024E+00 ( -3.143eV) - -0.1301314E+00 ( -3.541eV) - -0.1376211E+00 ( -3.745eV) - -0.1425728E+00 ( -3.880eV) - -0.1748370E+00 ( -4.758eV) - -0.2277757E+00 ( -6.198eV) - -0.2529977E+00 ( -6.884eV) - -0.2836736E+00 ( -7.719eV) - -0.3125198E+00 ( -8.504eV) - -0.3986814E+00 ( -10.849eV) - - Total PSPW energy : -0.2085183246E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220331E+00 - main loop : 0.444726E+01 - epilogue : 0.386930E-01 - total : 0.470628E+01 - cputime/step: 0.153354E+00 ( 29 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.377822E-01 0.130283E-02 - dot products : 0.740743E+00 0.255429E-01 - geodesic : 0.691261E+00 0.238366E-01 - ffm_dgemm : 0.138064E+00 0.476084E-02 - fmf_dgemm : 0.550297E+00 0.189758E-01 - m_diagonalize : 0.135372E-01 0.466799E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.102666E+00 0.354022E-02 - local pseudopotentials : 0.542879E-03 0.187200E-04 - non-local pseudopotentials : 0.983205E+00 0.339036E-01 - hartree potentials : 0.371027E-02 0.127940E-03 - ion-ion interaction : 0.590985E+00 0.203788E-01 - structure factors : 0.387447E-01 0.133602E-02 - phase factors : 0.629425E-04 0.217043E-05 - masking and packing : 0.165817E+00 0.571784E-02 - queue fft : 0.141761E+01 0.488830E-01 - queue fft (serial) : 0.756676E+00 0.260923E-01 - queue fft (message passing): 0.550373E+00 0.189784E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:46 2011 <<< -warning: line search wanted E= -208.525319 found E= -208.520307 Giving up search, set alpha= 0.01 - - -------- - Step 70 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00376772 5.48839355 3.04663855 - 2 Si 14.0000 4.38340249 6.29032793 6.58045301 - 3 Si 14.0000 1.98485039 10.00104385 3.33645471 - 4 Si 14.0000 3.40231983 1.77767763 6.29063685 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.28018475 9.13731252 8.75478932 - 7 Mg 12.0000 4.10698547 2.64140896 0.87230223 - 8 O 8.0000 0.11528194 8.30468127 1.66159543 - 9 O 8.0000 5.27188828 3.47404021 7.96549612 - 10 O 8.0000 3.49470845 7.25568684 3.48181465 - 11 O 8.0000 1.89246176 4.52303464 6.14527691 - 12 O 8.0000 0.63152784 5.80767163 9.56352536 - 13 O 8.0000 4.75564237 5.97104984 0.06356620 - 14 O 8.0000 1.27789610 2.09232420 2.33181952 - 15 O 8.0000 4.10927412 9.68639728 7.29527203 - 16 O 8.0000 4.62462964 11.29153710 3.59646054 - 17 O 8.0000 0.76254058 0.48718438 6.03063102 - 18 O 8.0000 0.13950454 7.70815633 5.64834546 - 19 O 8.0000 5.24766568 4.07056514 3.97874610 - 20 H 1.0000 5.59961295 9.23725605 4.86752224 - 21 H 1.0000 -0.21244273 2.54146542 4.75956932 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.335 0.704 9.627 > - a= 6.723 b= 10.968 c= 9.745 - alpha= 85.856 beta= 97.806 gamma= 89.088 - omega= 709.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.335 0.704 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.856 beta= 97.806 gamma= 89.088 - omega= 709.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64181292 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085182698E+03 -0.69578E-08 0.67078E-06 - 20 -0.2085182698E+03 -0.62941E-09 0.17456E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085182698E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2410667299E+02 ( 0.50222E+00/electron) - hartree energy : 0.4598605457E+02 ( 0.95804E+00/electron) - exc-corr energy : -0.5249144471E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020168509E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1473881893E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441362494E+03 ( -0.30028E+01/electron) - V_nl (planewave) : -0.3247968605E+01 ( -0.67666E-01/electron) - V_Coul (planewave) : 0.9197210913E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6786940741E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364409448E+00 - - orbital energies: - 0.7046974E+00 ( 19.176eV) - 0.6093501E+00 ( 16.581eV) - 0.5773905E+00 ( 15.712eV) - 0.5608130E+00 ( 15.261eV) - 0.5548510E+00 ( 15.098eV) - 0.5457788E+00 ( 14.852eV) - 0.5418348E+00 ( 14.744eV) - 0.5417985E+00 ( 14.743eV) - 0.5278824E+00 ( 14.365eV) - 0.5140788E+00 ( 13.989eV) - 0.5044670E+00 ( 13.727eV) - 0.4941815E+00 ( 13.447eV) - 0.4722389E+00 ( 12.850eV) - 0.4643218E+00 ( 12.635eV) - 0.4634229E+00 ( 12.610eV) - 0.4316414E+00 ( 11.746eV) - 0.4241409E+00 ( 11.542eV) - 0.4181348E+00 ( 11.378eV) - 0.4010396E+00 ( 10.913eV) - 0.3904334E+00 ( 10.624eV) - 0.3609036E+00 ( 9.821eV) - 0.3535641E+00 ( 9.621eV) - 0.3403321E+00 ( 9.261eV) - 0.3259001E+00 ( 8.868eV) - 0.3209630E+00 ( 8.734eV) - 0.3186054E+00 ( 8.670eV) - 0.3149571E+00 ( 8.570eV) - 0.2973739E+00 ( 8.092eV) - 0.2719452E+00 ( 7.400eV) - 0.2333125E+00 ( 6.349eV) - 0.2113360E+00 ( 5.751eV) - 0.2030779E+00 ( 5.526eV) - 0.1824582E+00 ( 4.965eV) - 0.1819929E+00 ( 4.952eV) - 0.1677995E+00 ( 4.566eV) - 0.1548088E+00 ( 4.213eV) - -0.5802457E-01 ( -1.579eV) - -0.9404795E-01 ( -2.559eV) - -0.1155045E+00 ( -3.143eV) - -0.1301414E+00 ( -3.541eV) - -0.1376382E+00 ( -3.745eV) - -0.1425746E+00 ( -3.880eV) - -0.1748465E+00 ( -4.758eV) - -0.2277953E+00 ( -6.199eV) - -0.2530007E+00 ( -6.885eV) - -0.2836853E+00 ( -7.720eV) - -0.3125446E+00 ( -8.505eV) - -0.3986874E+00 ( -10.849eV) - - Total PSPW energy : -0.2085182698E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00115 0.00406 0.00339 ) - 2 Si ( 0.00115 -0.00406 -0.00339 ) - 3 Si ( 0.00328 -0.00509 -0.00015 ) - 4 Si ( -0.00328 0.00509 0.00015 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00401 -0.00335 -0.00449 ) - 7 Mg ( 0.00401 0.00335 0.00449 ) - 8 O ( -0.00174 0.00587 -0.00704 ) - 9 O ( 0.00174 -0.00587 0.00704 ) - 10 O ( -0.00195 -0.00410 -0.00909 ) - 11 O ( 0.00195 0.00410 0.00909 ) - 12 O ( -0.00182 0.00447 -0.00494 ) - 13 O ( 0.00182 -0.00447 0.00494 ) - 14 O ( -0.00133 0.00490 0.00411 ) - 15 O ( 0.00133 -0.00490 -0.00411 ) - 16 O ( -0.00291 0.00175 -0.00268 ) - 17 O ( 0.00291 -0.00175 0.00268 ) - 18 O ( 0.00329 -0.00604 -0.00432 ) - 19 O ( -0.00329 0.00604 0.00432 ) - 20 H ( -0.00030 0.00144 0.00039 ) - 21 H ( 0.00030 -0.00144 -0.00039 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.310257E-01 - |F|/nion = 0.147741E-02 - max|Fatom|= 0.101631E-01 ( 0.523eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00118 -0.00993 0.01058 ) - ( -0.01887 0.01043 -0.01891 ) - ( 0.01568 -0.01692 0.00265 ) - =================================================== - |S| = 0.39666E-01 - pressure = 0.397E-02 au - = 0.117E+01 Mbar - = 0.117E+03 GPa - = 0.115E+07 atm - - - dE/da = -0.00148 - dE/db = 0.01043 - dE/dc = -0.00020 - dE/dalpha = 0.18734 - dE/dbeta = -0.10574 - dE/dgamma = 0.13464 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306353E+01 - main loop : 0.988678E+01 - epilogue : 0.355840E-01 - total : 0.129859E+02 - cputime/step: 0.290788E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.693722E-01 0.204036E-02 - dot products : 0.116803E+01 0.343537E-01 - geodesic : 0.930017E+00 0.273534E-01 - ffm_dgemm : 0.179995E+00 0.529398E-02 - fmf_dgemm : 0.715902E+00 0.210559E-01 - m_diagonalize : 0.184853E-01 0.543686E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.119956E+00 0.352811E-02 - local pseudopotentials : 0.505280E-02 0.148612E-03 - non-local pseudopotentials : 0.155878E+01 0.458466E-01 - hartree potentials : 0.498033E-02 0.146480E-03 - ion-ion interaction : 0.153482E+01 0.451417E-01 - structure factors : 0.591395E-01 0.173940E-02 - phase factors : 0.638962E-04 0.187930E-05 - masking and packing : 0.187456E+00 0.551340E-02 - queue fft : 0.158009E+01 0.464733E-01 - queue fft (serial) : 0.867060E+00 0.255018E-01 - queue fft (message passing): 0.589142E+00 0.173277E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 70 -208.51826979 6.8D-03 0.18734 0.04788 0.00003 0.00011 3912.0 - ok ok - - Forcing step in negative mode 1 eval=-9.4D+03 grad= 1.7D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.5D+02 grad= 9.9D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.3D+02 grad=-1.3D-01 step= 9.0D-03 - Forcing step in negative mode 4 eval=-6.7D+01 grad= 1.9D-01 step=-9.0D-03 - Forcing step in negative mode 5 eval=-3.7D+01 grad= 1.5D-02 step=-9.0D-03 - Forcing step in negative mode 6 eval=-6.8D-01 grad=-1.6D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995857069356 47.99999999999999 4.1429306442353209E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.117 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.344 0.715 9.625 > - reciprocal: b1=< 0.934 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.725 b= 10.965 c= 9.745 - alpha= 85.794 beta= 97.854 gamma= 89.007 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64216026 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085169989E+03 -0.36858E-04 0.65592E-02 - 20 -0.2085170627E+03 -0.43216E-06 0.15479E-05 - 30 -0.2085170635E+03 -0.10369E-07 0.22537E-07 - 40 -0.2085170636E+03 -0.76417E-09 0.75712E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085170636E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2412411722E+02 ( 0.50259E+00/electron) - hartree energy : 0.4593289956E+02 ( 0.95694E+00/electron) - exc-corr energy : -0.5248835788E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020851201E+03 ( -0.96231E+01/ion) - - kinetic (planewave) : 0.1473684884E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1440018360E+03 ( -0.30000E+01/electron) - V_nl (planewave) : -0.3243137602E+01 ( -0.67565E-01/electron) - V_Coul (planewave) : 0.9186579912E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6786519671E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8363007080E+00 - - orbital energies: - 0.7051170E+00 ( 19.187eV) - 0.6087697E+00 ( 16.566eV) - 0.5775801E+00 ( 15.717eV) - 0.5607755E+00 ( 15.260eV) - 0.5547942E+00 ( 15.097eV) - 0.5450295E+00 ( 14.831eV) - 0.5424970E+00 ( 14.762eV) - 0.5423934E+00 ( 14.759eV) - 0.5286597E+00 ( 14.386eV) - 0.5139052E+00 ( 13.984eV) - 0.5055307E+00 ( 13.756eV) - 0.4942879E+00 ( 13.450eV) - 0.4716679E+00 ( 12.835eV) - 0.4652158E+00 ( 12.659eV) - 0.4632394E+00 ( 12.605eV) - 0.4322987E+00 ( 11.764eV) - 0.4243694E+00 ( 11.548eV) - 0.4187622E+00 ( 11.395eV) - 0.4009899E+00 ( 10.912eV) - 0.3905564E+00 ( 10.628eV) - 0.3610139E+00 ( 9.824eV) - 0.3543572E+00 ( 9.643eV) - 0.3394209E+00 ( 9.236eV) - 0.3263732E+00 ( 8.881eV) - 0.3205359E+00 ( 8.722eV) - 0.3185023E+00 ( 8.667eV) - 0.3149944E+00 ( 8.572eV) - 0.2980606E+00 ( 8.111eV) - 0.2725665E+00 ( 7.417eV) - 0.2334079E+00 ( 6.351eV) - 0.2104050E+00 ( 5.725eV) - 0.2033630E+00 ( 5.534eV) - 0.1824418E+00 ( 4.965eV) - 0.1816679E+00 ( 4.943eV) - 0.1686323E+00 ( 4.589eV) - 0.1555567E+00 ( 4.233eV) - -0.5755671E-01 ( -1.566eV) - -0.9366911E-01 ( -2.549eV) - -0.1156050E+00 ( -3.146eV) - -0.1299742E+00 ( -3.537eV) - -0.1371330E+00 ( -3.732eV) - -0.1434696E+00 ( -3.904eV) - -0.1740668E+00 ( -4.737eV) - -0.2277789E+00 ( -6.198eV) - -0.2532228E+00 ( -6.891eV) - -0.2833888E+00 ( -7.711eV) - -0.3112380E+00 ( -8.469eV) - -0.3985777E+00 ( -10.846eV) - - Total PSPW energy : -0.2085170636E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307836E+01 - main loop : 0.125394E+02 - epilogue : 0.353940E-01 - total : 0.156531E+02 - cputime/step: 0.147522E+00 ( 85 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.103201E+00 0.121413E-02 - dot products : 0.226973E+01 0.267027E-01 - geodesic : 0.224636E+01 0.264278E-01 - ffm_dgemm : 0.461582E+00 0.543038E-02 - fmf_dgemm : 0.183629E+01 0.216034E-01 - m_diagonalize : 0.444083E-01 0.522451E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300515E+00 0.353547E-02 - local pseudopotentials : 0.548124E-03 0.644852E-05 - non-local pseudopotentials : 0.293145E+01 0.344877E-01 - hartree potentials : 0.116203E-01 0.136709E-03 - ion-ion interaction : 0.118125E+01 0.138970E-01 - structure factors : 0.927529E-01 0.109121E-02 - phase factors : 0.669956E-04 0.788184E-06 - masking and packing : 0.429635E+00 0.505453E-02 - queue fft : 0.402373E+01 0.473380E-01 - queue fft (serial) : 0.217911E+01 0.256366E-01 - queue fft (message passing): 0.153025E+01 0.180029E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:15 2011 <<< - Line search: - step= 0.50 grad=-3.3D-03 hess= 1.1D-02 energy= -208.517064 mode=bracket - new step= 0.14 predicted energy= -208.518503 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.110 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.338 0.707 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.967 c= 9.745 - alpha= 85.838 beta= 97.820 gamma= 89.065 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191246 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085203290E+03 -0.19227E-04 0.33384E-02 - 20 -0.2085203623E+03 -0.22065E-06 0.79994E-06 - 30 -0.2085203627E+03 -0.50625E-08 0.10947E-07 - 40 -0.2085203628E+03 -0.95345E-09 0.23493E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085203628E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2411134369E+02 ( 0.50232E+00/electron) - hartree energy : 0.4597294131E+02 ( 0.95777E+00/electron) - exc-corr energy : -0.5249104368E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020365667E+03 ( -0.96208E+01/ion) - - kinetic (planewave) : 0.1473897753E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441040267E+03 ( -0.30022E+01/electron) - V_nl (planewave) : -0.3251442330E+01 ( -0.67738E-01/electron) - V_Coul (planewave) : 0.9194588261E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6786884519E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364110153E+00 - - orbital energies: - 0.7048062E+00 ( 19.179eV) - 0.6092017E+00 ( 16.577eV) - 0.5774399E+00 ( 15.713eV) - 0.5608518E+00 ( 15.262eV) - 0.5548390E+00 ( 15.098eV) - 0.5455696E+00 ( 14.846eV) - 0.5420118E+00 ( 14.749eV) - 0.5419171E+00 ( 14.746eV) - 0.5281109E+00 ( 14.371eV) - 0.5140587E+00 ( 13.988eV) - 0.5047854E+00 ( 13.736eV) - 0.4942098E+00 ( 13.448eV) - 0.4719456E+00 ( 12.842eV) - 0.4645810E+00 ( 12.642eV) - 0.4634068E+00 ( 12.610eV) - 0.4318397E+00 ( 11.751eV) - 0.4242226E+00 ( 11.544eV) - 0.4183138E+00 ( 11.383eV) - 0.4009752E+00 ( 10.911eV) - 0.3904342E+00 ( 10.624eV) - 0.3609047E+00 ( 9.821eV) - 0.3537224E+00 ( 9.625eV) - 0.3399725E+00 ( 9.251eV) - 0.3260197E+00 ( 8.872eV) - 0.3208184E+00 ( 8.730eV) - 0.3185902E+00 ( 8.669eV) - 0.3149491E+00 ( 8.570eV) - 0.2975558E+00 ( 8.097eV) - 0.2721202E+00 ( 7.405eV) - 0.2333378E+00 ( 6.349eV) - 0.2110423E+00 ( 5.743eV) - 0.2031744E+00 ( 5.529eV) - 0.1824202E+00 ( 4.964eV) - 0.1819019E+00 ( 4.950eV) - 0.1680203E+00 ( 4.572eV) - 0.1550331E+00 ( 4.219eV) - -0.5785728E-01 ( -1.574eV) - -0.9389810E-01 ( -2.555eV) - -0.1155229E+00 ( -3.144eV) - -0.1300766E+00 ( -3.540eV) - -0.1374750E+00 ( -3.741eV) - -0.1428085E+00 ( -3.886eV) - -0.1746038E+00 ( -4.751eV) - -0.2277702E+00 ( -6.198eV) - -0.2530503E+00 ( -6.886eV) - -0.2835790E+00 ( -7.717eV) - -0.3121522E+00 ( -8.494eV) - -0.3986383E+00 ( -10.848eV) - - Total PSPW energy : -0.2085203628E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306816E+01 - main loop : 0.118473E+02 - epilogue : 0.359809E-01 - total : 0.149514E+02 - cputime/step: 0.151888E+00 ( 78 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.969496E-01 0.124294E-02 - dot products : 0.213087E+01 0.273189E-01 - geodesic : 0.233999E+01 0.299998E-01 - ffm_dgemm : 0.436056E+00 0.559046E-02 - fmf_dgemm : 0.174529E+01 0.223755E-01 - m_diagonalize : 0.412140E-01 0.528384E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276207E+00 0.354112E-02 - local pseudopotentials : 0.571966E-03 0.733290E-05 - non-local pseudopotentials : 0.258783E+01 0.331773E-01 - hartree potentials : 0.105417E-01 0.135150E-03 - ion-ion interaction : 0.118210E+01 0.151552E-01 - structure factors : 0.855296E-01 0.109653E-02 - phase factors : 0.650883E-04 0.834465E-06 - masking and packing : 0.427614E+00 0.548223E-02 - queue fft : 0.377578E+01 0.484075E-01 - queue fft (serial) : 0.201497E+01 0.258329E-01 - queue fft (message passing): 0.146494E+01 0.187812E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:30 2011 <<< - - -------- - Step 71 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00206343 5.49078265 3.04768355 - 2 Si 14.0000 4.38303897 6.29306372 6.57881745 - 3 Si 14.0000 1.98446256 10.00155123 3.33657332 - 4 Si 14.0000 3.40063984 1.78229514 6.28992767 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.27671203 9.13966718 8.75295154 - 7 Mg 12.0000 4.10839037 2.64417919 0.87354946 - 8 O 8.0000 0.11446265 8.30551193 1.65828538 - 9 O 8.0000 5.27063975 3.47833444 7.96821562 - 10 O 8.0000 3.49464507 7.25511843 3.47658212 - 11 O 8.0000 1.89045733 4.52872794 6.14991888 - 12 O 8.0000 0.62862751 5.81048809 9.56413276 - 13 O 8.0000 4.75647489 5.97335828 0.06236823 - 14 O 8.0000 1.27692947 2.09470126 2.33353930 - 15 O 8.0000 4.10817293 9.68914512 7.29296170 - 16 O 8.0000 4.62370689 11.29491433 3.59329811 - 17 O 8.0000 0.76139552 0.48893204 6.03320289 - 18 O 8.0000 0.13883004 7.70879100 5.64355116 - 19 O 8.0000 5.24627236 4.07505538 3.98294983 - 20 H 1.0000 5.59758172 9.24262389 4.86661050 - 21 H 1.0000 -0.21247932 2.54122249 4.75989049 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.723 0.110 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.338 0.707 9.627 > - a= 6.724 b= 10.967 c= 9.745 - alpha= 85.838 beta= 97.820 gamma= 89.065 - omega= 709.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:30 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.110 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.338 0.707 9.627 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.009 0.573 -0.043 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.967 c= 9.745 - alpha= 85.838 beta= 97.820 gamma= 89.065 - omega= 709.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191246 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085203628E+03 -0.56168E-09 0.41724E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085203628E+03 ( -0.99295E+01/ion) - total orbital energy: 0.2411134423E+02 ( 0.50232E+00/electron) - hartree energy : 0.4597294188E+02 ( 0.95777E+00/electron) - exc-corr energy : -0.5249104378E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020365667E+03 ( -0.96208E+01/ion) - - kinetic (planewave) : 0.1473897771E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1441040276E+03 ( -0.30022E+01/electron) - V_nl (planewave) : -0.3251443631E+01 ( -0.67738E-01/electron) - V_Coul (planewave) : 0.9194588377E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6786884534E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8364110137E+00 - - orbital energies: - 0.7048062E+00 ( 19.179eV) - 0.6092017E+00 ( 16.577eV) - 0.5774399E+00 ( 15.713eV) - 0.5608518E+00 ( 15.262eV) - 0.5548390E+00 ( 15.098eV) - 0.5455696E+00 ( 14.846eV) - 0.5420118E+00 ( 14.749eV) - 0.5419171E+00 ( 14.746eV) - 0.5281109E+00 ( 14.371eV) - 0.5140587E+00 ( 13.988eV) - 0.5047854E+00 ( 13.736eV) - 0.4942098E+00 ( 13.448eV) - 0.4719456E+00 ( 12.842eV) - 0.4645810E+00 ( 12.642eV) - 0.4634068E+00 ( 12.610eV) - 0.4318397E+00 ( 11.751eV) - 0.4242226E+00 ( 11.544eV) - 0.4183138E+00 ( 11.383eV) - 0.4009753E+00 ( 10.911eV) - 0.3904342E+00 ( 10.624eV) - 0.3609047E+00 ( 9.821eV) - 0.3537224E+00 ( 9.625eV) - 0.3399726E+00 ( 9.251eV) - 0.3260197E+00 ( 8.872eV) - 0.3208184E+00 ( 8.730eV) - 0.3185902E+00 ( 8.669eV) - 0.3149491E+00 ( 8.570eV) - 0.2975558E+00 ( 8.097eV) - 0.2721202E+00 ( 7.405eV) - 0.2333378E+00 ( 6.349eV) - 0.2110423E+00 ( 5.743eV) - 0.2031744E+00 ( 5.529eV) - 0.1824202E+00 ( 4.964eV) - 0.1819019E+00 ( 4.950eV) - 0.1680203E+00 ( 4.572eV) - 0.1550331E+00 ( 4.219eV) - -0.5785728E-01 ( -1.574eV) - -0.9389810E-01 ( -2.555eV) - -0.1155228E+00 ( -3.144eV) - -0.1300766E+00 ( -3.540eV) - -0.1374750E+00 ( -3.741eV) - -0.1428085E+00 ( -3.886eV) - -0.1746038E+00 ( -4.751eV) - -0.2277702E+00 ( -6.198eV) - -0.2530503E+00 ( -6.886eV) - -0.2835790E+00 ( -7.717eV) - -0.3121522E+00 ( -8.494eV) - -0.3986383E+00 ( -10.848eV) - - Total PSPW energy : -0.2085203628E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00187 0.00350 0.00293 ) - 2 Si ( 0.00187 -0.00350 -0.00293 ) - 3 Si ( 0.00316 -0.00542 -0.00021 ) - 4 Si ( -0.00316 0.00542 0.00021 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00343 -0.00342 -0.00464 ) - 7 Mg ( 0.00343 0.00342 0.00464 ) - 8 O ( -0.00207 0.00411 -0.00568 ) - 9 O ( 0.00207 -0.00411 0.00568 ) - 10 O ( -0.00039 -0.00133 -0.00742 ) - 11 O ( 0.00039 0.00133 0.00742 ) - 12 O ( -0.00281 0.00434 -0.00612 ) - 13 O ( 0.00281 -0.00434 0.00612 ) - 14 O ( -0.00069 0.00541 0.00409 ) - 15 O ( 0.00069 -0.00541 -0.00409 ) - 16 O ( -0.00239 0.00148 -0.00061 ) - 17 O ( 0.00239 -0.00148 0.00061 ) - 18 O ( 0.00325 -0.00393 -0.00260 ) - 19 O ( -0.00325 0.00393 0.00260 ) - 20 H ( -0.00029 0.00142 0.00030 ) - 21 H ( 0.00029 -0.00142 -0.00030 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.273188E-01 - |F|/nion = 0.130090E-02 - max|Fatom|= 0.801309E-02 ( 0.412eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00062 -0.00992 0.01002 ) - ( -0.01881 0.00922 -0.01846 ) - ( 0.01491 -0.01653 0.00283 ) - =================================================== - |S| = 0.38499E-01 - pressure = 0.381E-02 au - = 0.112E+01 Mbar - = 0.112E+03 GPa - = 0.111E+07 atm - - - dE/da = -0.00093 - dE/db = 0.00922 - dE/dc = 0.00008 - dE/dalpha = 0.18304 - dE/dbeta = -0.10055 - dE/dgamma = 0.13397 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220825E+00 - main loop : 0.557669E+01 - epilogue : 0.355680E-01 - total : 0.583309E+01 - cputime/step: 0.139417E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.335226E-01 0.838065E-02 - dot products : 0.349626E+00 0.874065E-01 - geodesic : 0.768862E-01 0.192215E-01 - ffm_dgemm : 0.132003E-01 0.330007E-02 - fmf_dgemm : 0.400631E-01 0.100158E-01 - m_diagonalize : 0.237203E-02 0.593007E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141387E-01 0.353467E-02 - local pseudopotentials : 0.410700E-02 0.102675E-02 - non-local pseudopotentials : 0.544874E+00 0.136219E+00 - hartree potentials : 0.607967E-03 0.151992E-03 - ion-ion interaction : 0.123963E+01 0.309908E+00 - structure factors : 0.312834E-01 0.782084E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.446391E-01 0.111598E-01 - queue fft : 0.182285E+00 0.455711E-01 - queue fft (serial) : 0.100730E+00 0.251825E-01 - queue fft (message passing): 0.670199E-01 0.167550E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:36 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 71 -208.52036276 -2.1D-03 0.18304 0.04384 0.00022 0.00065 3948.4 - ok ok - - Forcing step in negative mode 1 eval=-1.5D+02 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.3D+02 grad=-1.0D-01 step= 9.0D-03 - Forcing step in negative mode 3 eval=-6.7D+01 grad= 1.8D-01 step=-9.0D-03 - Forcing step in negative mode 4 eval=-3.7D+01 grad= 3.0D-03 step=-9.0D-03 - Forcing step in negative mode 5 eval=-6.7D-01 grad= 1.4D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978946319114 48.00000000000000 2.1053680885785298E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.715 0.141 0.000 > - a2=< 0.000 10.958 0.000 > - a3=< -1.384 0.751 9.617 > - reciprocal: b1=< 0.936 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.717 b= 10.958 c= 9.745 - alpha= 85.578 beta= 98.071 gamma= 88.795 - omega= 707.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64206665 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084739707E+03 -0.27378E-02 0.51872E+00 - - 10 steepest descent iterations performed - 20 -0.2084788318E+03 -0.29817E-04 0.13387E-03 - 30 -0.2084789014E+03 -0.91550E-06 0.32734E-05 - 40 -0.2084789044E+03 -0.42314E-07 0.13205E-06 - 50 -0.2084789045E+03 -0.10690E-08 0.30945E-08 - 60 -0.2084789045E+03 -0.98817E-09 0.54064E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084789045E+03 ( -0.99276E+01/ion) - total orbital energy: 0.2445800116E+02 ( 0.50954E+00/electron) - hartree energy : 0.4568828328E+02 ( 0.95184E+00/electron) - exc-corr energy : -0.5247097043E+02 ( -0.10931E+01/electron) - ion-ion energy : -0.2026190672E+03 ( -0.96485E+01/ion) - - kinetic (planewave) : 0.1472460783E+03 ( 0.30676E+01/electron) - V_local (planewave) : -0.1431551469E+03 ( -0.29824E+01/electron) - V_nl (planewave) : -0.3168081605E+01 ( -0.66002E-01/electron) - V_Coul (planewave) : 0.9137656657E+02 ( 0.19037E+01/electron) - V_xc. (planewave) : -0.6784141519E+02 ( -0.14134E+01/electron) - Virial Coefficient : -0.8338970964E+00 - - orbital energies: - 0.7082114E+00 ( 19.272eV) - 0.6041097E+00 ( 16.439eV) - 0.5859829E+00 ( 15.946eV) - 0.5672647E+00 ( 15.436eV) - 0.5650672E+00 ( 15.376eV) - 0.5468844E+00 ( 14.882eV) - 0.5467407E+00 ( 14.878eV) - 0.5399189E+00 ( 14.692eV) - 0.5376784E+00 ( 14.631eV) - 0.5181217E+00 ( 14.099eV) - 0.5166021E+00 ( 14.058eV) - 0.4949867E+00 ( 13.469eV) - 0.4770510E+00 ( 12.981eV) - 0.4746687E+00 ( 12.916eV) - 0.4633127E+00 ( 12.607eV) - 0.4398266E+00 ( 11.968eV) - 0.4282998E+00 ( 11.655eV) - 0.4236841E+00 ( 11.529eV) - 0.4064008E+00 ( 11.059eV) - 0.3899552E+00 ( 10.611eV) - 0.3616384E+00 ( 9.841eV) - 0.3609314E+00 ( 9.822eV) - 0.3344283E+00 ( 9.100eV) - 0.3340192E+00 ( 9.089eV) - 0.3216724E+00 ( 8.753eV) - 0.3182843E+00 ( 8.661eV) - 0.3130621E+00 ( 8.519eV) - 0.3012227E+00 ( 8.197eV) - 0.2791922E+00 ( 7.597eV) - 0.2363566E+00 ( 6.432eV) - 0.2068656E+00 ( 5.629eV) - 0.2056245E+00 ( 5.595eV) - 0.1815155E+00 ( 4.939eV) - 0.1807335E+00 ( 4.918eV) - 0.1764824E+00 ( 4.802eV) - 0.1616674E+00 ( 4.399eV) - -0.4770708E-01 ( -1.298eV) - -0.8872425E-01 ( -2.414eV) - -0.1122870E+00 ( -3.056eV) - -0.1288238E+00 ( -3.506eV) - -0.1294367E+00 ( -3.522eV) - -0.1497286E+00 ( -4.074eV) - -0.1654269E+00 ( -4.502eV) - -0.2270268E+00 ( -6.178eV) - -0.2520130E+00 ( -6.858eV) - -0.2834828E+00 ( -7.714eV) - -0.2978407E+00 ( -8.105eV) - -0.3969661E+00 ( -10.802eV) - - Total PSPW energy : -0.2084789045E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307735E+01 - main loop : 0.182498E+02 - epilogue : 0.356288E-01 - total : 0.213628E+02 - cputime/step: 0.145999E+00 ( 125 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.151354E+00 0.121083E-02 - dot products : 0.343991E+01 0.275193E-01 - geodesic : 0.308122E+01 0.246497E-01 - ffm_dgemm : 0.747559E+00 0.598047E-02 - fmf_dgemm : 0.246881E+01 0.197505E-01 - m_diagonalize : 0.587478E-01 0.469982E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.442086E+00 0.353669E-02 - local pseudopotentials : 0.597000E-03 0.477600E-05 - non-local pseudopotentials : 0.433824E+01 0.347059E-01 - hartree potentials : 0.163968E-01 0.131174E-03 - ion-ion interaction : 0.177146E+01 0.141717E-01 - structure factors : 0.136355E+00 0.109084E-02 - phase factors : 0.541210E-04 0.432968E-06 - masking and packing : 0.618376E+00 0.494701E-02 - queue fft : 0.587720E+01 0.470176E-01 - queue fft (serial) : 0.318957E+01 0.255166E-01 - queue fft (message passing): 0.223310E+01 0.178648E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:57 2011 <<< - Line search: - step= 0.90 grad=-1.1D-02 hess= 6.3D-02 energy= -208.478905 mode=bracket - new step= 0.09 predicted energy= -208.520820 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.113 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.342 0.711 9.626 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.813 beta= 97.844 gamma= 89.040 + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.958 beta= 97.789 gamma= 89.091 omega= 709.5 - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192578 + madelung= 1.64132724 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -87665,88 +105711,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:00 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:36:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085168292E+03 -0.22900E-02 0.42576E+00 - - 10 steepest descent iterations performed - 20 -0.2085209597E+03 -0.22799E-04 0.10663E-03 - 30 -0.2085210123E+03 -0.68063E-06 0.23573E-05 - 40 -0.2085210145E+03 -0.27401E-07 0.75456E-07 - 50 -0.2085210146E+03 -0.75843E-09 0.14862E-08 - 60 -0.2085210146E+03 -0.76652E-09 0.44496E-11 + 10 -0.2085271539E+03 -0.56241E-05 0.91130E-03 + 20 -0.2085271632E+03 -0.54666E-07 0.19481E-06 + 30 -0.2085271633E+03 -0.97151E-09 0.22626E-08 + 40 -0.2085271633E+03 -0.84312E-09 0.46785E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:36:55 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085210146E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414302487E+02 ( 0.50298E+00/electron) - hartree energy : 0.4594395085E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5248959366E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020973878E+03 ( -0.96237E+01/ion) + total energy : -0.2085271633E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409597524E+02 ( 0.50200E+00/electron) + hartree energy : 0.4610858921E+02 ( 0.96060E+00/electron) + exc-corr energy : -0.5250391446E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018966685E+03 ( -0.96141E+01/ion) - kinetic (planewave) : 0.1473820596E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440100134E+03 ( -0.30002E+01/electron) - V_nl (planewave) : -0.3250030135E+01 ( -0.67709E-01/electron) - V_Coul (planewave) : 0.9188790171E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786689287E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361874916E+00 + kinetic (planewave) : 0.1474802884E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444267633E+03 ( -0.30089E+01/electron) + V_nl (planewave) : -0.3288694534E+01 ( -0.68514E-01/electron) + V_Coul (planewave) : 0.9221717842E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788603366E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366156216E+00 orbital energies: - 0.7051194E+00 ( 19.187eV) - 0.6087239E+00 ( 16.564eV) - 0.5781917E+00 ( 15.734eV) - 0.5610637E+00 ( 15.267eV) - 0.5550438E+00 ( 15.104eV) - 0.5451770E+00 ( 14.835eV) - 0.5428127E+00 ( 14.771eV) - 0.5424466E+00 ( 14.761eV) - 0.5290235E+00 ( 14.396eV) - 0.5144205E+00 ( 13.998eV) - 0.5059619E+00 ( 13.768eV) - 0.4941215E+00 ( 13.446eV) - 0.4721952E+00 ( 12.849eV) - 0.4654832E+00 ( 12.667eV) - 0.4634191E+00 ( 12.610eV) - 0.4326376E+00 ( 11.773eV) - 0.4244333E+00 ( 11.550eV) - 0.4187407E+00 ( 11.395eV) - 0.4013095E+00 ( 10.920eV) - 0.3907810E+00 ( 10.634eV) - 0.3609495E+00 ( 9.822eV) - 0.3543690E+00 ( 9.643eV) - 0.3392175E+00 ( 9.231eV) - 0.3266580E+00 ( 8.889eV) - 0.3207896E+00 ( 8.729eV) - 0.3185215E+00 ( 8.667eV) - 0.3151466E+00 ( 8.576eV) - 0.2981524E+00 ( 8.113eV) - 0.2726301E+00 ( 7.419eV) - 0.2337239E+00 ( 6.360eV) - 0.2103458E+00 ( 5.724eV) - 0.2034705E+00 ( 5.537eV) - 0.1822462E+00 ( 4.959eV) - 0.1818629E+00 ( 4.949eV) - 0.1688850E+00 ( 4.596eV) - 0.1559299E+00 ( 4.243eV) - -0.5688661E-01 ( -1.548eV) - -0.9335581E-01 ( -2.540eV) - -0.1153556E+00 ( -3.139eV) - -0.1298508E+00 ( -3.533eV) - -0.1367097E+00 ( -3.720eV) - -0.1433702E+00 ( -3.901eV) - -0.1738116E+00 ( -4.730eV) - -0.2276807E+00 ( -6.196eV) - -0.2528943E+00 ( -6.882eV) - -0.2835134E+00 ( -7.715eV) - -0.3106849E+00 ( -8.454eV) - -0.3983781E+00 ( -10.841eV) + 0.7046345E+00 ( 19.174eV) + 0.6120018E+00 ( 16.654eV) + 0.5773531E+00 ( 15.711eV) + 0.5621411E+00 ( 15.297eV) + 0.5562627E+00 ( 15.137eV) + 0.5466716E+00 ( 14.876eV) + 0.5413111E+00 ( 14.730eV) + 0.5412753E+00 ( 14.729eV) + 0.5273620E+00 ( 14.350eV) + 0.5132736E+00 ( 13.967eV) + 0.5050875E+00 ( 13.744eV) + 0.4961133E+00 ( 13.500eV) + 0.4712993E+00 ( 12.825eV) + 0.4640818E+00 ( 12.628eV) + 0.4625963E+00 ( 12.588eV) + 0.4293885E+00 ( 11.684eV) + 0.4253302E+00 ( 11.574eV) + 0.4177211E+00 ( 11.367eV) + 0.4015704E+00 ( 10.927eV) + 0.3873809E+00 ( 10.541eV) + 0.3596344E+00 ( 9.786eV) + 0.3532575E+00 ( 9.613eV) + 0.3403121E+00 ( 9.260eV) + 0.3261973E+00 ( 8.876eV) + 0.3206023E+00 ( 8.724eV) + 0.3195473E+00 ( 8.695eV) + 0.3149695E+00 ( 8.571eV) + 0.2981325E+00 ( 8.113eV) + 0.2723359E+00 ( 7.411eV) + 0.2337898E+00 ( 6.362eV) + 0.2117341E+00 ( 5.762eV) + 0.2023518E+00 ( 5.506eV) + 0.1847611E+00 ( 5.028eV) + 0.1812214E+00 ( 4.931eV) + 0.1654378E+00 ( 4.502eV) + 0.1516431E+00 ( 4.126eV) + -0.5952471E-01 ( -1.620eV) + -0.9380510E-01 ( -2.553eV) + -0.1139913E+00 ( -3.102eV) + -0.1279997E+00 ( -3.483eV) + -0.1375371E+00 ( -3.743eV) + -0.1423625E+00 ( -3.874eV) + -0.1754479E+00 ( -4.774eV) + -0.2285734E+00 ( -6.220eV) + -0.2529840E+00 ( -6.884eV) + -0.2840802E+00 ( -7.730eV) + -0.3148703E+00 ( -8.568eV) + -0.3996202E+00 ( -10.874eV) - Total PSPW energy : -0.2085210146E+03 + Total PSPW energy : -0.2085271633E+03 === Spin Contamination === @@ -87782,8636 +105825,41 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306679E+01 - main loop : 0.185887E+02 - epilogue : 0.347810E-01 - total : 0.216903E+02 - cputime/step: 0.146368E+00 ( 127 evalulations, 51 linesearches) + prologue : 0.304772E+01 + main loop : 0.118184E+02 + epilogue : 0.392861E-01 + total : 0.149054E+02 + cputime/step: 0.166456E+00 ( 71 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.153601E+00 0.120945E-02 - dot products : 0.344519E+01 0.271275E-01 - geodesic : 0.321657E+01 0.253273E-01 - ffm_dgemm : 0.766665E+00 0.603673E-02 - fmf_dgemm : 0.256477E+01 0.201950E-01 - m_diagonalize : 0.595639E-01 0.469007E-03 + FFTs : 0.898187E-01 0.126505E-02 + dot products : 0.235264E+01 0.331358E-01 + geodesic : 0.212078E+01 0.298701E-01 + ffm_dgemm : 0.370541E+00 0.521889E-02 + fmf_dgemm : 0.160317E+01 0.225799E-01 + m_diagonalize : 0.376754E-01 0.530639E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.449347E+00 0.353817E-02 - local pseudopotentials : 0.591993E-03 0.466136E-05 - non-local pseudopotentials : 0.431167E+01 0.339501E-01 - hartree potentials : 0.161757E-01 0.127368E-03 - ion-ion interaction : 0.177214E+01 0.139539E-01 - structure factors : 0.134106E+00 0.105595E-02 - phase factors : 0.641346E-04 0.504997E-06 - masking and packing : 0.664910E+00 0.523551E-02 - queue fft : 0.607160E+01 0.478079E-01 - queue fft (serial) : 0.325903E+01 0.256617E-01 - queue fft (message passing): 0.233574E+01 0.183917E-01 + exchange correlation : 0.250923E+00 0.353413E-02 + local pseudopotentials : 0.599861E-03 0.844875E-05 + non-local pseudopotentials : 0.311350E+01 0.438521E-01 + hartree potentials : 0.116377E-01 0.163911E-03 + ion-ion interaction : 0.118865E+01 0.167415E-01 + structure factors : 0.944345E-01 0.133006E-02 + phase factors : 0.641346E-04 0.903304E-06 + masking and packing : 0.323988E+00 0.456321E-02 + queue fft : 0.337939E+01 0.475971E-01 + queue fft (serial) : 0.178816E+01 0.251854E-01 + queue fft (message passing): 0.129774E+01 0.182781E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:57:19 2011 <<< - - -------- - Step 72 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99622983 5.49677107 3.05156873 - 2 Si 14.0000 4.38380339 6.29338865 6.57401301 - 3 Si 14.0000 1.98331731 10.00026255 3.33672902 - 4 Si 14.0000 3.39671592 1.78989718 6.28885271 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.26823219 9.14070278 8.74748045 - 7 Mg 12.0000 4.11180103 2.64945694 0.87810129 - 8 O 8.0000 0.11223235 8.30508317 1.64928519 - 9 O 8.0000 5.26780087 3.48507655 7.97629655 - 10 O 8.0000 3.49759701 7.25281215 3.46088931 - 11 O 8.0000 1.88243621 4.53734757 6.16469243 - 12 O 8.0000 0.62145442 5.81203458 9.56661249 - 13 O 8.0000 4.75857881 5.97812514 0.05896925 - 14 O 8.0000 1.27564190 2.10153037 2.33859567 - 15 O 8.0000 4.10439132 9.68862935 7.28698607 - 16 O 8.0000 4.62049401 11.30094523 3.58464907 - 17 O 8.0000 0.75953922 0.48921449 6.04093267 - 18 O 8.0000 0.13774108 7.70962156 5.62928373 - 19 O 8.0000 5.24229215 4.08053816 3.99629801 - 20 H 1.0000 5.58907176 9.25374932 4.86422169 - 21 H 1.0000 -0.20903854 2.53641040 4.76136005 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.113 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.342 0.711 9.626 > - a= 6.723 b= 10.966 c= 9.745 - alpha= 85.813 beta= 97.844 gamma= 89.040 - omega= 709.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:19 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.113 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.342 0.711 9.626 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.813 beta= 97.844 gamma= 89.040 - omega= 709.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192578 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085210146E+03 -0.28351E-09 0.36743E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085210146E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414302448E+02 ( 0.50298E+00/electron) - hartree energy : 0.4594395041E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5248959351E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020973878E+03 ( -0.96237E+01/ion) - - kinetic (planewave) : 0.1473820586E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440100129E+03 ( -0.30002E+01/electron) - V_nl (planewave) : -0.3250029294E+01 ( -0.67709E-01/electron) - V_Coul (planewave) : 0.9188790082E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786689267E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361874931E+00 - - orbital energies: - 0.7051194E+00 ( 19.187eV) - 0.6087239E+00 ( 16.564eV) - 0.5781917E+00 ( 15.734eV) - 0.5610637E+00 ( 15.267eV) - 0.5550438E+00 ( 15.104eV) - 0.5451770E+00 ( 14.835eV) - 0.5428126E+00 ( 14.771eV) - 0.5424466E+00 ( 14.761eV) - 0.5290235E+00 ( 14.396eV) - 0.5144205E+00 ( 13.998eV) - 0.5059619E+00 ( 13.768eV) - 0.4941215E+00 ( 13.446eV) - 0.4721952E+00 ( 12.849eV) - 0.4654832E+00 ( 12.667eV) - 0.4634191E+00 ( 12.610eV) - 0.4326376E+00 ( 11.773eV) - 0.4244333E+00 ( 11.550eV) - 0.4187407E+00 ( 11.395eV) - 0.4013095E+00 ( 10.920eV) - 0.3907810E+00 ( 10.634eV) - 0.3609495E+00 ( 9.822eV) - 0.3543690E+00 ( 9.643eV) - 0.3392175E+00 ( 9.231eV) - 0.3266580E+00 ( 8.889eV) - 0.3207896E+00 ( 8.729eV) - 0.3185215E+00 ( 8.667eV) - 0.3151466E+00 ( 8.576eV) - 0.2981524E+00 ( 8.113eV) - 0.2726301E+00 ( 7.419eV) - 0.2337238E+00 ( 6.360eV) - 0.2103458E+00 ( 5.724eV) - 0.2034705E+00 ( 5.537eV) - 0.1822462E+00 ( 4.959eV) - 0.1818629E+00 ( 4.949eV) - 0.1688851E+00 ( 4.596eV) - 0.1559300E+00 ( 4.243eV) - -0.5688658E-01 ( -1.548eV) - -0.9335586E-01 ( -2.540eV) - -0.1153556E+00 ( -3.139eV) - -0.1298509E+00 ( -3.533eV) - -0.1367097E+00 ( -3.720eV) - -0.1433702E+00 ( -3.901eV) - -0.1738116E+00 ( -4.730eV) - -0.2276807E+00 ( -6.196eV) - -0.2528943E+00 ( -6.882eV) - -0.2835134E+00 ( -7.715eV) - -0.3106848E+00 ( -8.454eV) - -0.3983781E+00 ( -10.841eV) - - Total PSPW energy : -0.2085210146E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00214 0.00247 0.00150 ) - 2 Si ( 0.00214 -0.00247 -0.00150 ) - 3 Si ( 0.00245 -0.00649 -0.00067 ) - 4 Si ( -0.00245 0.00649 0.00067 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00224 -0.00412 -0.00461 ) - 7 Mg ( 0.00224 0.00412 0.00461 ) - 8 O ( -0.00042 0.00458 -0.00189 ) - 9 O ( 0.00042 -0.00458 0.00189 ) - 10 O ( 0.00059 -0.00001 -0.00329 ) - 11 O ( -0.00059 0.00001 0.00329 ) - 12 O ( -0.00243 0.00792 -0.00816 ) - 13 O ( 0.00243 -0.00792 0.00816 ) - 14 O ( -0.00014 0.00497 0.00429 ) - 15 O ( 0.00014 -0.00497 -0.00429 ) - 16 O ( -0.00234 -0.00201 0.00437 ) - 17 O ( 0.00234 0.00201 -0.00437 ) - 18 O ( 0.00287 -0.00137 0.00238 ) - 19 O ( -0.00287 0.00137 -0.00238 ) - 20 H ( -0.00019 0.00118 0.00011 ) - 21 H ( 0.00019 -0.00118 -0.00011 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.270079E-01 - |F|/nion = 0.128609E-02 - max|Fatom|= 0.116263E-01 ( 0.598eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00113 -0.00902 0.00955 ) - ( -0.01716 0.00856 -0.01739 ) - ( 0.01430 -0.01562 0.00316 ) - =================================================== - |S| = 0.36089E-01 - pressure = 0.428E-02 au - = 0.126E+01 Mbar - = 0.126E+03 GPa - = 0.124E+07 atm - - - dE/da = 0.00084 - dE/db = 0.00856 - dE/dc = 0.00054 - dE/dalpha = 0.17293 - dE/dbeta = -0.09645 - dE/dgamma = 0.12279 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220373E+00 - main loop : 0.553954E+01 - epilogue : 0.356500E-01 - total : 0.579556E+01 - cputime/step: 0.138488E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.322902E-01 0.807256E-02 - dot products : 0.325398E+00 0.813494E-01 - geodesic : 0.444384E-01 0.111096E-01 - ffm_dgemm : 0.136981E-01 0.342453E-02 - fmf_dgemm : 0.413139E-01 0.103285E-01 - m_diagonalize : 0.247598E-02 0.618994E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141761E-01 0.354403E-02 - local pseudopotentials : 0.409007E-02 0.102252E-02 - non-local pseudopotentials : 0.528986E+00 0.132247E+00 - hartree potentials : 0.615120E-03 0.153780E-03 - ion-ion interaction : 0.123960E+01 0.309899E+00 - structure factors : 0.310943E-01 0.777358E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.470200E-01 0.117550E-01 - queue fft : 0.193814E+00 0.484535E-01 - queue fft (serial) : 0.103075E+00 0.257688E-01 - queue fft (message passing): 0.754471E-01 0.188618E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:25 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 72 -208.52101456 -6.5D-04 0.17293 0.04287 0.00057 0.00160 3997.3 - ok ok - - Forcing step in negative mode 1 eval=-4.1D+02 grad= 1.4D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-3.4D+02 grad=-6.7D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-1.2D+02 grad= 1.6D-01 step=-9.0D-03 - Forcing step in negative mode 4 eval=-9.9D+01 grad=-3.1D-02 step= 9.0D-03 - Forcing step in negative mode 5 eval=-1.3D+01 grad=-1.1D-01 step= 9.0D-03 - Forcing step in negative mode 6 eval=-7.1D-01 grad= 1.2D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99959744216299 47.99999999999999 4.0255783700615666E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.713 0.154 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.444 0.809 9.603 > - reciprocal: b1=< 0.936 0.000 0.141 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.715 b= 10.972 c= 9.745 - alpha= 85.236 beta= 98.407 gamma= 88.684 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64183043 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084936568E+03 -0.10783E-03 0.12374E-01 - 20 -0.2084938394E+03 -0.13586E-05 0.41444E-05 - 30 -0.2084938426E+03 -0.52582E-07 0.85835E-07 - 40 -0.2084938427E+03 -0.16384E-08 0.34845E-08 - 50 -0.2084938427E+03 -0.97045E-09 0.48103E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084938427E+03 ( -0.99283E+01/ion) - total orbital energy: 0.2432477630E+02 ( 0.50677E+00/electron) - hartree energy : 0.4588543356E+02 ( 0.95595E+00/electron) - exc-corr energy : -0.5251044895E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2023160375E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474404643E+03 ( 0.30717E+01/electron) - V_local (planewave) : -0.1437510711E+03 ( -0.29948E+01/electron) - V_nl (planewave) : -0.3242183077E+01 ( -0.67545E-01/electron) - V_Coul (planewave) : 0.9177086713E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6789330099E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8350196711E+00 - - orbital energies: - 0.7064506E+00 ( 19.224eV) - 0.6098805E+00 ( 16.596eV) - 0.5792929E+00 ( 15.763eV) - 0.5648818E+00 ( 15.371eV) - 0.5606244E+00 ( 15.255eV) - 0.5464235E+00 ( 14.869eV) - 0.5459229E+00 ( 14.855eV) - 0.5447044E+00 ( 14.822eV) - 0.5330707E+00 ( 14.506eV) - 0.5169575E+00 ( 14.067eV) - 0.5088507E+00 ( 13.847eV) - 0.4943693E+00 ( 13.453eV) - 0.4722268E+00 ( 12.850eV) - 0.4682084E+00 ( 12.741eV) - 0.4636821E+00 ( 12.618eV) - 0.4348092E+00 ( 11.832eV) - 0.4259022E+00 ( 11.589eV) - 0.4236366E+00 ( 11.528eV) - 0.4032917E+00 ( 10.974eV) - 0.3927897E+00 ( 10.688eV) - 0.3640196E+00 ( 9.906eV) - 0.3556727E+00 ( 9.678eV) - 0.3408383E+00 ( 9.275eV) - 0.3300076E+00 ( 8.980eV) - 0.3210603E+00 ( 8.737eV) - 0.3197164E+00 ( 8.700eV) - 0.3176859E+00 ( 8.645eV) - 0.2999283E+00 ( 8.162eV) - 0.2757993E+00 ( 7.505eV) - 0.2350377E+00 ( 6.396eV) - 0.2097231E+00 ( 5.707eV) - 0.2052250E+00 ( 5.585eV) - 0.1835741E+00 ( 4.995eV) - 0.1830982E+00 ( 4.982eV) - 0.1696383E+00 ( 4.616eV) - 0.1574669E+00 ( 4.285eV) - -0.5418671E-01 ( -1.475eV) - -0.8960922E-01 ( -2.438eV) - -0.1146295E+00 ( -3.119eV) - -0.1272035E+00 ( -3.461eV) - -0.1342581E+00 ( -3.653eV) - -0.1434142E+00 ( -3.903eV) - -0.1723915E+00 ( -4.691eV) - -0.2255981E+00 ( -6.139eV) - -0.2526414E+00 ( -6.875eV) - -0.2829633E+00 ( -7.700eV) - -0.3073708E+00 ( -8.364eV) - -0.3978133E+00 ( -10.825eV) - - Total PSPW energy : -0.2084938427E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309661E+01 - main loop : 0.140726E+02 - epilogue : 0.355611E-01 - total : 0.172048E+02 - cputime/step: 0.148132E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114938E+00 0.120988E-02 - dot products : 0.262266E+01 0.276070E-01 - geodesic : 0.254521E+01 0.267917E-01 - ffm_dgemm : 0.489472E+00 0.515234E-02 - fmf_dgemm : 0.193064E+01 0.203226E-01 - m_diagonalize : 0.478692E-01 0.503886E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335506E+00 0.353164E-02 - local pseudopotentials : 0.660896E-03 0.695680E-05 - non-local pseudopotentials : 0.331363E+01 0.348803E-01 - hartree potentials : 0.135841E-01 0.142991E-03 - ion-ion interaction : 0.147645E+01 0.155416E-01 - structure factors : 0.110962E+00 0.116802E-02 - phase factors : 0.550747E-04 0.579734E-06 - masking and packing : 0.469326E+00 0.494028E-02 - queue fft : 0.437132E+01 0.460139E-01 - queue fft (serial) : 0.239325E+01 0.251921E-01 - queue fft (message passing): 0.163576E+01 0.172185E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:42 2011 <<< - Line search: - step= 0.90 grad=-4.9D-03 hess= 3.9D-02 energy= -208.493843 mode=bracket - new step= 0.06 predicted energy= -208.521167 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987073549991 47.99999999999999 1.2926450008876600E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.116 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.349 0.718 9.624 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.773 beta= 97.883 gamma= 89.015 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191577 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085171693E+03 -0.96213E-04 0.10807E-01 - 20 -0.2085173328E+03 -0.11961E-05 0.36291E-05 - 30 -0.2085173355E+03 -0.43792E-07 0.70992E-07 - 40 -0.2085173356E+03 -0.13499E-08 0.29398E-08 - 50 -0.2085173356E+03 -0.91275E-09 0.39385E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085173356E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415546491E+02 ( 0.50324E+00/electron) - hartree energy : 0.4593815854E+02 ( 0.95704E+00/electron) - exc-corr energy : -0.5249051866E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021121647E+03 ( -0.96244E+01/ion) - - kinetic (planewave) : 0.1473798325E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439866568E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3245986477E+01 ( -0.67625E-01/electron) - V_Coul (planewave) : 0.9187631708E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786804140E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361006082E+00 - - orbital energies: - 0.7051976E+00 ( 19.190eV) - 0.6087817E+00 ( 16.566eV) - 0.5782516E+00 ( 15.735eV) - 0.5611646E+00 ( 15.270eV) - 0.5552596E+00 ( 15.110eV) - 0.5452268E+00 ( 14.836eV) - 0.5430093E+00 ( 14.776eV) - 0.5428600E+00 ( 14.772eV) - 0.5292735E+00 ( 14.402eV) - 0.5145421E+00 ( 14.002eV) - 0.5061596E+00 ( 13.773eV) - 0.4941654E+00 ( 13.447eV) - 0.4722928E+00 ( 12.852eV) - 0.4656786E+00 ( 12.672eV) - 0.4634185E+00 ( 12.610eV) - 0.4327574E+00 ( 11.776eV) - 0.4244171E+00 ( 11.549eV) - 0.4190764E+00 ( 11.404eV) - 0.4015815E+00 ( 10.928eV) - 0.3909874E+00 ( 10.639eV) - 0.3612135E+00 ( 9.829eV) - 0.3546169E+00 ( 9.650eV) - 0.3393209E+00 ( 9.233eV) - 0.3269466E+00 ( 8.897eV) - 0.3208081E+00 ( 8.730eV) - 0.3185951E+00 ( 8.669eV) - 0.3153090E+00 ( 8.580eV) - 0.2982942E+00 ( 8.117eV) - 0.2728024E+00 ( 7.423eV) - 0.2338412E+00 ( 6.363eV) - 0.2103072E+00 ( 5.723eV) - 0.2035509E+00 ( 5.539eV) - 0.1823245E+00 ( 4.961eV) - 0.1819967E+00 ( 4.952eV) - 0.1689907E+00 ( 4.599eV) - 0.1560188E+00 ( 4.246eV) - -0.5673891E-01 ( -1.544eV) - -0.9312872E-01 ( -2.534eV) - -0.1153277E+00 ( -3.138eV) - -0.1296520E+00 ( -3.528eV) - -0.1365669E+00 ( -3.716eV) - -0.1433787E+00 ( -3.902eV) - -0.1737550E+00 ( -4.728eV) - -0.2275567E+00 ( -6.192eV) - -0.2528761E+00 ( -6.881eV) - -0.2835071E+00 ( -7.715eV) - -0.3104609E+00 ( -8.448eV) - -0.3983570E+00 ( -10.840eV) - - Total PSPW energy : -0.2085173356E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307966E+01 - main loop : 0.144707E+02 - epilogue : 0.354791E-01 - total : 0.175858E+02 - cputime/step: 0.149182E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117709E+00 0.121349E-02 - dot products : 0.266905E+01 0.275159E-01 - geodesic : 0.259649E+01 0.267679E-01 - ffm_dgemm : 0.497186E+00 0.512563E-02 - fmf_dgemm : 0.200452E+01 0.206652E-01 - m_diagonalize : 0.477328E-01 0.492091E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342741E+00 0.353341E-02 - local pseudopotentials : 0.631094E-03 0.650612E-05 - non-local pseudopotentials : 0.341828E+01 0.352400E-01 - hartree potentials : 0.133851E-01 0.137990E-03 - ion-ion interaction : 0.147698E+01 0.152266E-01 - structure factors : 0.111986E+00 0.115450E-02 - phase factors : 0.550747E-04 0.567780E-06 - masking and packing : 0.479316E+00 0.494140E-02 - queue fft : 0.456232E+01 0.470342E-01 - queue fft (serial) : 0.248421E+01 0.256104E-01 - queue fft (message passing): 0.171956E+01 0.177274E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.113 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.344 0.713 9.625 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.803 beta= 97.854 gamma= 89.033 - omega= 709.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192323 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085210894E+03 -0.39117E-06 0.37610E-04 - 20 -0.2085210901E+03 -0.49460E-08 0.15952E-07 - 30 -0.2085210901E+03 -0.91528E-09 0.22034E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085210901E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414596658E+02 ( 0.50304E+00/electron) - hartree energy : 0.4594340322E+02 ( 0.95715E+00/electron) - exc-corr energy : -0.5249003132E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021010760E+03 ( -0.96239E+01/ion) - - kinetic (planewave) : 0.1473842481E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440070172E+03 ( -0.30001E+01/electron) - V_nl (planewave) : -0.3250616857E+01 ( -0.67721E-01/electron) - V_Coul (planewave) : 0.9188680643E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786745386E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361699646E+00 - - orbital energies: - 0.7051399E+00 ( 19.188eV) - 0.6087465E+00 ( 16.565eV) - 0.5782080E+00 ( 15.734eV) - 0.5611133E+00 ( 15.269eV) - 0.5550984E+00 ( 15.105eV) - 0.5451963E+00 ( 14.836eV) - 0.5428454E+00 ( 14.772eV) - 0.5424956E+00 ( 14.762eV) - 0.5290968E+00 ( 14.398eV) - 0.5144639E+00 ( 13.999eV) - 0.5060129E+00 ( 13.769eV) - 0.4941341E+00 ( 13.446eV) - 0.4721884E+00 ( 12.849eV) - 0.4655258E+00 ( 12.668eV) - 0.4634357E+00 ( 12.611eV) - 0.4326730E+00 ( 11.774eV) - 0.4244475E+00 ( 11.550eV) - 0.4188109E+00 ( 11.397eV) - 0.4013314E+00 ( 10.921eV) - 0.3908127E+00 ( 10.635eV) - 0.3609959E+00 ( 9.823eV) - 0.3543792E+00 ( 9.643eV) - 0.3392482E+00 ( 9.231eV) - 0.3267141E+00 ( 8.890eV) - 0.3207837E+00 ( 8.729eV) - 0.3185431E+00 ( 8.668eV) - 0.3151918E+00 ( 8.577eV) - 0.2981845E+00 ( 8.114eV) - 0.2726742E+00 ( 7.420eV) - 0.2337441E+00 ( 6.361eV) - 0.2103384E+00 ( 5.724eV) - 0.2034996E+00 ( 5.538eV) - 0.1822609E+00 ( 4.960eV) - 0.1818933E+00 ( 4.950eV) - 0.1688942E+00 ( 4.596eV) - 0.1559604E+00 ( 4.244eV) - -0.5683295E-01 ( -1.547eV) - -0.9328738E-01 ( -2.538eV) - -0.1153405E+00 ( -3.139eV) - -0.1298007E+00 ( -3.532eV) - -0.1366647E+00 ( -3.719eV) - -0.1433694E+00 ( -3.901eV) - -0.1737841E+00 ( -4.729eV) - -0.2276424E+00 ( -6.195eV) - -0.2528876E+00 ( -6.881eV) - -0.2835017E+00 ( -7.715eV) - -0.3106226E+00 ( -8.453eV) - -0.3983649E+00 ( -10.840eV) - - Total PSPW energy : -0.2085210901E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307747E+01 - main loop : 0.872961E+01 - epilogue : 0.357671E-01 - total : 0.118428E+02 - cputime/step: 0.153151E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.702119E-01 0.123179E-02 - dot products : 0.160331E+01 0.281282E-01 - geodesic : 0.164130E+01 0.287947E-01 - ffm_dgemm : 0.306153E+00 0.537111E-02 - fmf_dgemm : 0.124050E+01 0.217632E-01 - m_diagonalize : 0.299785E-01 0.525939E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201502E+00 0.353513E-02 - local pseudopotentials : 0.609159E-03 0.106870E-04 - non-local pseudopotentials : 0.203854E+01 0.357639E-01 - hartree potentials : 0.820160E-02 0.143888E-03 - ion-ion interaction : 0.885977E+00 0.155435E-01 - structure factors : 0.658598E-01 0.115543E-02 - phase factors : 0.569820E-04 0.999685E-06 - masking and packing : 0.296296E+00 0.519817E-02 - queue fft : 0.268922E+01 0.471792E-01 - queue fft (serial) : 0.145427E+01 0.255135E-01 - queue fft (message passing): 0.102266E+01 0.179414E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:11 2011 <<< -warning: line search wanted E= -208.521167 found E= -208.517336 Backtracked to alpha= 0.02 - - -------- - Step 73 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99546666 5.49766287 3.05158402 - 2 Si 14.0000 4.38265658 6.29502507 6.57362622 - 3 Si 14.0000 1.98272751 10.00096918 3.33659141 - 4 Si 14.0000 3.39539572 1.79171876 6.28861883 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.26638480 9.14242813 8.74693588 - 7 Mg 12.0000 4.11173844 2.65025981 0.87827436 - 8 O 8.0000 0.11184102 8.30558962 1.64895092 - 9 O 8.0000 5.26628222 3.48709832 7.97625933 - 10 O 8.0000 3.49695316 7.25371934 3.46045044 - 11 O 8.0000 1.88117008 4.53896860 6.16475981 - 12 O 8.0000 0.61956362 5.81393388 9.56620277 - 13 O 8.0000 4.75855962 5.97875406 0.05900748 - 14 O 8.0000 1.27516324 2.10224635 2.33873429 - 15 O 8.0000 4.10295999 9.69044159 7.28647596 - 16 O 8.0000 4.61963412 11.30219305 3.58447068 - 17 O 8.0000 0.75848912 0.49049489 6.04073957 - 18 O 8.0000 0.13679775 7.71075798 5.62872334 - 19 O 8.0000 5.24132549 4.08192996 3.99648691 - 20 H 1.0000 5.58796859 9.25568279 4.86395353 - 21 H 1.0000 -0.20984536 2.53700516 4.76125672 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.113 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.344 0.713 9.625 > - a= 6.723 b= 10.966 c= 9.745 - alpha= 85.803 beta= 97.854 gamma= 89.033 - omega= 709.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:11 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.113 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.344 0.713 9.625 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.803 beta= 97.854 gamma= 89.033 - omega= 709.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192323 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085210901E+03 -0.38330E-09 0.39240E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085210901E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414596642E+02 ( 0.50304E+00/electron) - hartree energy : 0.4594340306E+02 ( 0.95715E+00/electron) - exc-corr energy : -0.5249003132E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021010760E+03 ( -0.96239E+01/ion) - - kinetic (planewave) : 0.1473842484E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440070161E+03 ( -0.30001E+01/electron) - V_nl (planewave) : -0.3250618215E+01 ( -0.67721E-01/electron) - V_Coul (planewave) : 0.9188680613E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786745387E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361699661E+00 - - orbital energies: - 0.7051400E+00 ( 19.188eV) - 0.6087465E+00 ( 16.565eV) - 0.5782080E+00 ( 15.734eV) - 0.5611133E+00 ( 15.269eV) - 0.5550985E+00 ( 15.105eV) - 0.5451963E+00 ( 14.836eV) - 0.5428454E+00 ( 14.772eV) - 0.5424956E+00 ( 14.762eV) - 0.5290968E+00 ( 14.398eV) - 0.5144639E+00 ( 13.999eV) - 0.5060129E+00 ( 13.769eV) - 0.4941341E+00 ( 13.446eV) - 0.4721884E+00 ( 12.849eV) - 0.4655258E+00 ( 12.668eV) - 0.4634357E+00 ( 12.611eV) - 0.4326730E+00 ( 11.774eV) - 0.4244475E+00 ( 11.550eV) - 0.4188109E+00 ( 11.397eV) - 0.4013314E+00 ( 10.921eV) - 0.3908127E+00 ( 10.635eV) - 0.3609959E+00 ( 9.823eV) - 0.3543792E+00 ( 9.643eV) - 0.3392482E+00 ( 9.231eV) - 0.3267141E+00 ( 8.890eV) - 0.3207837E+00 ( 8.729eV) - 0.3185431E+00 ( 8.668eV) - 0.3151918E+00 ( 8.577eV) - 0.2981845E+00 ( 8.114eV) - 0.2726742E+00 ( 7.420eV) - 0.2337441E+00 ( 6.361eV) - 0.2103384E+00 ( 5.724eV) - 0.2034996E+00 ( 5.538eV) - 0.1822609E+00 ( 4.960eV) - 0.1818933E+00 ( 4.950eV) - 0.1688942E+00 ( 4.596eV) - 0.1559604E+00 ( 4.244eV) - -0.5683297E-01 ( -1.547eV) - -0.9328737E-01 ( -2.538eV) - -0.1153405E+00 ( -3.139eV) - -0.1298007E+00 ( -3.532eV) - -0.1366647E+00 ( -3.719eV) - -0.1433694E+00 ( -3.901eV) - -0.1737841E+00 ( -4.729eV) - -0.2276424E+00 ( -6.195eV) - -0.2528876E+00 ( -6.881eV) - -0.2835017E+00 ( -7.715eV) - -0.3106226E+00 ( -8.453eV) - -0.3983649E+00 ( -10.840eV) - - Total PSPW energy : -0.2085210901E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00220 0.00240 0.00142 ) - 2 Si ( 0.00220 -0.00240 -0.00142 ) - 3 Si ( 0.00245 -0.00645 -0.00055 ) - 4 Si ( -0.00245 0.00645 0.00055 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00217 -0.00406 -0.00461 ) - 7 Mg ( 0.00217 0.00406 0.00461 ) - 8 O ( -0.00043 0.00443 -0.00179 ) - 9 O ( 0.00043 -0.00443 0.00179 ) - 10 O ( 0.00063 0.00006 -0.00325 ) - 11 O ( -0.00063 -0.00006 0.00325 ) - 12 O ( -0.00242 0.00803 -0.00809 ) - 13 O ( 0.00242 -0.00803 0.00809 ) - 14 O ( -0.00013 0.00503 0.00418 ) - 15 O ( 0.00013 -0.00503 -0.00418 ) - 16 O ( -0.00230 -0.00201 0.00438 ) - 17 O ( 0.00230 0.00201 -0.00438 ) - 18 O ( 0.00282 -0.00127 0.00250 ) - 19 O ( -0.00282 0.00127 -0.00250 ) - 20 H ( -0.00020 0.00121 0.00008 ) - 21 H ( 0.00020 -0.00121 -0.00008 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.268913E-01 - |F|/nion = 0.128054E-02 - max|Fatom|= 0.116565E-01 ( 0.599eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00106 -0.00883 0.00925 ) - ( -0.01681 0.00845 -0.01704 ) - ( 0.01385 -0.01529 0.00300 ) - =================================================== - |S| = 0.35267E-01 - pressure = 0.417E-02 au - = 0.123E+01 Mbar - = 0.123E+03 GPa - = 0.121E+07 atm - - - dE/da = 0.00078 - dE/db = 0.00845 - dE/dc = 0.00044 - dE/dalpha = 0.16934 - dE/dbeta = -0.09337 - dE/dgamma = 0.12025 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220109E+00 - main loop : 0.554873E+01 - epilogue : 0.385389E-01 - total : 0.580738E+01 - cputime/step: 0.138718E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342717E-01 0.856793E-02 - dot products : 0.332750E+00 0.831875E-01 - geodesic : 0.429375E-01 0.107344E-01 - ffm_dgemm : 0.135961E-01 0.339901E-02 - fmf_dgemm : 0.398762E-01 0.996906E-02 - m_diagonalize : 0.233006E-02 0.582516E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141492E-01 0.353730E-02 - local pseudopotentials : 0.442600E-02 0.110650E-02 - non-local pseudopotentials : 0.544637E+00 0.136159E+00 - hartree potentials : 0.590086E-03 0.147521E-03 - ion-ion interaction : 0.124027E+01 0.310067E+00 - structure factors : 0.315337E-01 0.788343E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.463419E-01 0.115855E-01 - queue fft : 0.185120E+00 0.462800E-01 - queue fft (serial) : 0.100875E+00 0.252187E-01 - queue fft (message passing): 0.698309E-01 0.174577E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:17 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 73 -208.52109006 -7.6D-05 0.16934 0.04235 0.00004 0.00018 4049.8 - ok ok - - Forcing step in negative mode 1 eval=-3.0D+02 grad= 1.1D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.6D+02 grad=-8.9D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-9.7D+01 grad= 2.3D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-8.8D+01 grad= 1.7D-01 step=-9.0D-03 - Forcing step in negative mode 5 eval=-1.1D+01 grad= 9.4D-02 step=-9.0D-03 - Forcing step in negative mode 6 eval=-7.1D-01 grad= 9.6D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99959810955244 48.00000000000000 4.0189044756289150E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.178 0.000 > - a2=< 0.000 10.958 0.000 > - a3=< -1.439 0.804 9.604 > - reciprocal: b1=< 0.936 0.000 0.140 > - b2=< -0.015 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.958 c= 9.745 - alpha= 85.268 beta= 98.362 gamma= 88.483 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228618 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084992954E+03 -0.13054E-03 0.15334E-01 - 20 -0.2084995147E+03 -0.15973E-05 0.49998E-05 - 30 -0.2084995184E+03 -0.60311E-07 0.10834E-06 - 40 -0.2084995186E+03 -0.18265E-08 0.37577E-08 - 50 -0.2084995186E+03 -0.95115E-09 0.17609E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995186E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2440430336E+02 ( 0.50842E+00/electron) - hartree energy : 0.4588123883E+02 ( 0.95586E+00/electron) - exc-corr energy : -0.5252441487E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.2024094765E+03 ( -0.96385E+01/ion) - - kinetic (planewave) : 0.1475252871E+03 ( 0.30734E+01/electron) - V_local (planewave) : -0.1437035504E+03 ( -0.29938E+01/electron) - V_nl (planewave) : -0.3268602681E+01 ( -0.68096E-01/electron) - V_Coul (planewave) : 0.9176247766E+02 ( 0.19117E+01/electron) - V_xc. (planewave) : -0.6791130826E+02 ( -0.14148E+01/electron) - Virial Coefficient : -0.8345754559E+00 - - orbital energies: - 0.7074924E+00 ( 19.252eV) - 0.6110806E+00 ( 16.628eV) - 0.5802580E+00 ( 15.790eV) - 0.5663126E+00 ( 15.410eV) - 0.5614473E+00 ( 15.278eV) - 0.5470852E+00 ( 14.887eV) - 0.5467452E+00 ( 14.878eV) - 0.5454851E+00 ( 14.844eV) - 0.5338440E+00 ( 14.527eV) - 0.5179701E+00 ( 14.095eV) - 0.5097699E+00 ( 13.872eV) - 0.4956435E+00 ( 13.487eV) - 0.4733829E+00 ( 12.882eV) - 0.4692810E+00 ( 12.770eV) - 0.4645274E+00 ( 12.641eV) - 0.4359998E+00 ( 11.864eV) - 0.4264548E+00 ( 11.605eV) - 0.4246251E+00 ( 11.555eV) - 0.4038672E+00 ( 10.990eV) - 0.3931687E+00 ( 10.699eV) - 0.3647864E+00 ( 9.926eV) - 0.3563922E+00 ( 9.698eV) - 0.3419464E+00 ( 9.305eV) - 0.3305273E+00 ( 8.994eV) - 0.3215901E+00 ( 8.751eV) - 0.3204573E+00 ( 8.720eV) - 0.3182130E+00 ( 8.659eV) - 0.3010603E+00 ( 8.192eV) - 0.2766634E+00 ( 7.528eV) - 0.2355813E+00 ( 6.411eV) - 0.2098915E+00 ( 5.711eV) - 0.2062897E+00 ( 5.613eV) - 0.1843775E+00 ( 5.017eV) - 0.1837148E+00 ( 4.999eV) - 0.1700691E+00 ( 4.628eV) - 0.1582030E+00 ( 4.305eV) - -0.5328666E-01 ( -1.450eV) - -0.8870128E-01 ( -2.414eV) - -0.1136368E+00 ( -3.092eV) - -0.1264040E+00 ( -3.440eV) - -0.1330053E+00 ( -3.619eV) - -0.1427144E+00 ( -3.883eV) - -0.1713598E+00 ( -4.663eV) - -0.2251765E+00 ( -6.127eV) - -0.2518393E+00 ( -6.853eV) - -0.2823108E+00 ( -7.682eV) - -0.3062480E+00 ( -8.333eV) - -0.3973692E+00 ( -10.813eV) - - Total PSPW energy : -0.2084995186E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308974E+01 - main loop : 0.147555E+02 - epilogue : 0.385830E-01 - total : 0.178838E+02 - cputime/step: 0.150566E+00 ( 98 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.118002E+00 0.120411E-02 - dot products : 0.271865E+01 0.277413E-01 - geodesic : 0.273078E+01 0.278651E-01 - ffm_dgemm : 0.499996E+00 0.510200E-02 - fmf_dgemm : 0.209593E+01 0.213870E-01 - m_diagonalize : 0.486696E-01 0.496628E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346482E+00 0.353553E-02 - local pseudopotentials : 0.578165E-03 0.589964E-05 - non-local pseudopotentials : 0.352881E+01 0.360082E-01 - hartree potentials : 0.136471E-01 0.139256E-03 - ion-ion interaction : 0.147741E+01 0.150756E-01 - structure factors : 0.113066E+00 0.115374E-02 - phase factors : 0.617504E-04 0.630106E-06 - masking and packing : 0.486132E+00 0.496053E-02 - queue fft : 0.459413E+01 0.468788E-01 - queue fft (serial) : 0.251378E+01 0.256508E-01 - queue fft (message passing): 0.172380E+01 0.175898E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:35 2011 <<< - Line search: - step= 1.00 grad=-4.7D-03 hess= 2.6D-02 energy= -208.499519 mode=bracket - new step= 0.09 predicted energy= -208.521303 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978919928804 48.00000000000000 2.1080071196166728E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.119 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.352 0.721 9.623 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.755 beta= 97.899 gamma= 88.984 - omega= 709.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64195076 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085173204E+03 -0.10980E-03 0.12767E-01 - 20 -0.2085175062E+03 -0.13339E-05 0.41570E-05 - 30 -0.2085175092E+03 -0.47336E-07 0.84215E-07 - 40 -0.2085175093E+03 -0.15148E-08 0.30079E-08 - 50 -0.2085175093E+03 -0.91873E-09 0.43272E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085175093E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2416873788E+02 ( 0.50352E+00/electron) - hartree energy : 0.4593606337E+02 ( 0.95700E+00/electron) - exc-corr energy : -0.5249255616E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021282865E+03 ( -0.96252E+01/ion) - - kinetic (planewave) : 0.1473904385E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439744568E+03 ( -0.29995E+01/electron) - V_nl (planewave) : -0.3248711700E+01 ( -0.67681E-01/electron) - V_Coul (planewave) : 0.9187212674E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6787065883E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8360223491E+00 - - orbital energies: - 0.7053430E+00 ( 19.194eV) - 0.6089215E+00 ( 16.570eV) - 0.5783742E+00 ( 15.738eV) - 0.5613957E+00 ( 15.276eV) - 0.5554515E+00 ( 15.115eV) - 0.5453346E+00 ( 14.839eV) - 0.5431701E+00 ( 14.781eV) - 0.5430336E+00 ( 14.777eV) - 0.5294935E+00 ( 14.408eV) - 0.5147302E+00 ( 14.007eV) - 0.5063463E+00 ( 13.778eV) - 0.4943089E+00 ( 13.451eV) - 0.4723467E+00 ( 12.853eV) - 0.4658565E+00 ( 12.677eV) - 0.4635662E+00 ( 12.614eV) - 0.4329375E+00 ( 11.781eV) - 0.4245045E+00 ( 11.551eV) - 0.4193057E+00 ( 11.410eV) - 0.4016787E+00 ( 10.930eV) - 0.3910871E+00 ( 10.642eV) - 0.3613765E+00 ( 9.834eV) - 0.3547029E+00 ( 9.652eV) - 0.3394842E+00 ( 9.238eV) - 0.3271153E+00 ( 8.901eV) - 0.3208365E+00 ( 8.730eV) - 0.3187126E+00 ( 8.673eV) - 0.3154554E+00 ( 8.584eV) - 0.2984685E+00 ( 8.122eV) - 0.2729648E+00 ( 7.428eV) - 0.2339353E+00 ( 6.366eV) - 0.2103182E+00 ( 5.723eV) - 0.2037046E+00 ( 5.543eV) - 0.1824151E+00 ( 4.964eV) - 0.1821280E+00 ( 4.956eV) - 0.1690432E+00 ( 4.600eV) - 0.1561593E+00 ( 4.249eV) - -0.5655111E-01 ( -1.539eV) - -0.9290493E-01 ( -2.528eV) - -0.1152165E+00 ( -3.135eV) - -0.1294769E+00 ( -3.523eV) - -0.1363691E+00 ( -3.711eV) - -0.1433135E+00 ( -3.900eV) - -0.1736112E+00 ( -4.724eV) - -0.2274433E+00 ( -6.189eV) - -0.2527929E+00 ( -6.879eV) - -0.2834322E+00 ( -7.713eV) - -0.3102324E+00 ( -8.442eV) - -0.3982936E+00 ( -10.838eV) - - Total PSPW energy : -0.2085175093E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308175E+01 - main loop : 0.141802E+02 - epilogue : 0.385580E-01 - total : 0.173005E+02 - cputime/step: 0.150853E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113808E+00 0.121072E-02 - dot products : 0.259798E+01 0.276381E-01 - geodesic : 0.262682E+01 0.279448E-01 - ffm_dgemm : 0.499514E+00 0.531398E-02 - fmf_dgemm : 0.199231E+01 0.211947E-01 - m_diagonalize : 0.481608E-01 0.512349E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332669E+00 0.353903E-02 - local pseudopotentials : 0.562906E-03 0.598836E-05 - non-local pseudopotentials : 0.326138E+01 0.346955E-01 - hartree potentials : 0.127990E-01 0.136160E-03 - ion-ion interaction : 0.147665E+01 0.157091E-01 - structure factors : 0.109151E+00 0.116118E-02 - phase factors : 0.610352E-04 0.649310E-06 - masking and packing : 0.474956E+00 0.505272E-02 - queue fft : 0.446112E+01 0.474587E-01 - queue fft (serial) : 0.241899E+01 0.257339E-01 - queue fft (message passing): 0.169079E+01 0.179872E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.115 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.346 0.715 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.791 beta= 97.865 gamma= 89.021 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193002 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172296E+03 -0.52698E-06 0.69816E-04 - 20 -0.2085172304E+03 -0.60175E-08 0.19538E-07 - 30 -0.2085172305E+03 -0.65400E-09 0.23452E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172305E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415219440E+02 ( 0.50317E+00/electron) - hartree energy : 0.4593894538E+02 ( 0.95706E+00/electron) - exc-corr energy : -0.5249003867E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021078688E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473774836E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439905115E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3245240400E+01 ( -0.67609E-01/electron) - V_Coul (planewave) : 0.9187789075E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786742803E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361201873E+00 - - orbital energies: - 0.7051813E+00 ( 19.189eV) - 0.6087645E+00 ( 16.565eV) - 0.5782465E+00 ( 15.735eV) - 0.5611088E+00 ( 15.269eV) - 0.5551807E+00 ( 15.107eV) - 0.5452085E+00 ( 14.836eV) - 0.5429763E+00 ( 14.775eV) - 0.5427944E+00 ( 14.770eV) - 0.5291646E+00 ( 14.399eV) - 0.5144920E+00 ( 14.000eV) - 0.5060920E+00 ( 13.772eV) - 0.4941735E+00 ( 13.447eV) - 0.4723193E+00 ( 12.853eV) - 0.4656277E+00 ( 12.670eV) - 0.4634205E+00 ( 12.610eV) - 0.4327232E+00 ( 11.775eV) - 0.4244096E+00 ( 11.549eV) - 0.4189757E+00 ( 11.401eV) - 0.4015554E+00 ( 10.927eV) - 0.3909412E+00 ( 10.638eV) - 0.3611503E+00 ( 9.827eV) - 0.3546158E+00 ( 9.650eV) - 0.3392938E+00 ( 9.233eV) - 0.3268631E+00 ( 8.894eV) - 0.3208297E+00 ( 8.730eV) - 0.3185750E+00 ( 8.669eV) - 0.3152447E+00 ( 8.578eV) - 0.2982659E+00 ( 8.116eV) - 0.2727438E+00 ( 7.422eV) - 0.2338172E+00 ( 6.363eV) - 0.2103285E+00 ( 5.723eV) - 0.2035256E+00 ( 5.538eV) - 0.1823132E+00 ( 4.961eV) - 0.1819624E+00 ( 4.951eV) - 0.1689857E+00 ( 4.598eV) - 0.1559890E+00 ( 4.245eV) - -0.5680901E-01 ( -1.546eV) - -0.9322865E-01 ( -2.537eV) - -0.1153324E+00 ( -3.138eV) - -0.1297229E+00 ( -3.530eV) - -0.1366170E+00 ( -3.718eV) - -0.1433658E+00 ( -3.901eV) - -0.1737793E+00 ( -4.729eV) - -0.2276137E+00 ( -6.194eV) - -0.2528705E+00 ( -6.881eV) - -0.2835127E+00 ( -7.715eV) - -0.3105416E+00 ( -8.450eV) - -0.3983686E+00 ( -10.840eV) - - Total PSPW energy : -0.2085172305E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308012E+01 - main loop : 0.912356E+01 - epilogue : 0.353909E-01 - total : 0.122391E+02 - cputime/step: 0.147154E+00 ( 62 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.752494E-01 0.121370E-02 - dot products : 0.166349E+01 0.268305E-01 - geodesic : 0.157364E+01 0.253812E-01 - ffm_dgemm : 0.313626E+00 0.505848E-02 - fmf_dgemm : 0.126524E+01 0.204071E-01 - m_diagonalize : 0.307119E-01 0.495353E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219248E+00 0.353626E-02 - local pseudopotentials : 0.616074E-03 0.993667E-05 - non-local pseudopotentials : 0.219367E+01 0.353817E-01 - hartree potentials : 0.860262E-02 0.138752E-03 - ion-ion interaction : 0.885703E+00 0.142855E-01 - structure factors : 0.688746E-01 0.111088E-02 - phase factors : 0.538826E-04 0.869074E-06 - masking and packing : 0.306248E+00 0.493948E-02 - queue fft : 0.289352E+01 0.466697E-01 - queue fft (serial) : 0.157957E+01 0.254770E-01 - queue fft (message passing): 0.108707E+01 0.175333E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.112 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.342 0.711 9.626 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.815 beta= 97.842 gamma= 89.046 - omega= 709.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191651 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085209813E+03 -0.35695E-06 0.35068E-04 - 20 -0.2085209819E+03 -0.47847E-08 0.15187E-07 - 30 -0.2085209819E+03 -0.81113E-09 0.23429E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085209819E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414047061E+02 ( 0.50293E+00/electron) - hartree energy : 0.4594434842E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5248919613E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020942896E+03 ( -0.96235E+01/ion) - - kinetic (planewave) : 0.1473799454E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440123347E+03 ( -0.30003E+01/electron) - V_nl (planewave) : -0.3249455248E+01 ( -0.67697E-01/electron) - V_Coul (planewave) : 0.9188869684E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786638169E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8362024729E+00 - - orbital energies: - 0.7050870E+00 ( 19.187eV) - 0.6086949E+00 ( 16.564eV) - 0.5781658E+00 ( 15.733eV) - 0.5610187E+00 ( 15.266eV) - 0.5550100E+00 ( 15.103eV) - 0.5451547E+00 ( 14.835eV) - 0.5427806E+00 ( 14.770eV) - 0.5424159E+00 ( 14.760eV) - 0.5289878E+00 ( 14.395eV) - 0.5143846E+00 ( 13.997eV) - 0.5059282E+00 ( 13.767eV) - 0.4940886E+00 ( 13.445eV) - 0.4721822E+00 ( 12.849eV) - 0.4654502E+00 ( 12.666eV) - 0.4633847E+00 ( 12.609eV) - 0.4326013E+00 ( 11.772eV) - 0.4244155E+00 ( 11.549eV) - 0.4187012E+00 ( 11.394eV) - 0.4012908E+00 ( 10.920eV) - 0.3907645E+00 ( 10.633eV) - 0.3609208E+00 ( 9.821eV) - 0.3543504E+00 ( 9.642eV) - 0.3391847E+00 ( 9.230eV) - 0.3266298E+00 ( 8.888eV) - 0.3207817E+00 ( 8.729eV) - 0.3184974E+00 ( 8.667eV) - 0.3151215E+00 ( 8.575eV) - 0.2981171E+00 ( 8.112eV) - 0.2726008E+00 ( 7.418eV) - 0.2337053E+00 ( 6.359eV) - 0.2103418E+00 ( 5.724eV) - 0.2034402E+00 ( 5.536eV) - 0.1822269E+00 ( 4.959eV) - 0.1818381E+00 ( 4.948eV) - 0.1688750E+00 ( 4.595eV) - 0.1559035E+00 ( 4.242eV) - -0.5691897E-01 ( -1.549eV) - -0.9339504E-01 ( -2.541eV) - -0.1153788E+00 ( -3.140eV) - -0.1298826E+00 ( -3.534eV) - -0.1367473E+00 ( -3.721eV) - -0.1433867E+00 ( -3.902eV) - -0.1738403E+00 ( -4.730eV) - -0.2276993E+00 ( -6.196eV) - -0.2529134E+00 ( -6.882eV) - -0.2835288E+00 ( -7.715eV) - -0.3107256E+00 ( -8.455eV) - -0.3983903E+00 ( -10.841eV) - - Total PSPW energy : -0.2085209819E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306747E+01 - main loop : 0.859631E+01 - epilogue : 0.386140E-01 - total : 0.117024E+02 - cputime/step: 0.153505E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.683117E-01 0.121985E-02 - dot products : 0.157566E+01 0.281368E-01 - geodesic : 0.161570E+01 0.288518E-01 - ffm_dgemm : 0.307058E+00 0.548318E-02 - fmf_dgemm : 0.122631E+01 0.218983E-01 - m_diagonalize : 0.297298E-01 0.530890E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198039E+00 0.353642E-02 - local pseudopotentials : 0.560999E-03 0.100178E-04 - non-local pseudopotentials : 0.200555E+01 0.358135E-01 - hartree potentials : 0.801539E-02 0.143132E-03 - ion-ion interaction : 0.885880E+00 0.158193E-01 - structure factors : 0.652130E-01 0.116452E-02 - phase factors : 0.677109E-04 0.120912E-05 - masking and packing : 0.288461E+00 0.515108E-02 - queue fft : 0.263235E+01 0.470062E-01 - queue fft (serial) : 0.142354E+01 0.254204E-01 - queue fft (message passing): 0.100056E+01 0.178672E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995899881041 48.00000000000001 4.1001189593714571E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.115 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.346 0.715 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.791 beta= 97.865 gamma= 89.021 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193002 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172337E+03 -0.26647E-06 0.30163E-04 - 20 -0.2085172341E+03 -0.32710E-08 0.11065E-07 - 30 -0.2085172341E+03 -0.73810E-09 0.11858E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172341E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415211922E+02 ( 0.50317E+00/electron) - hartree energy : 0.4593808618E+02 ( 0.95704E+00/electron) - exc-corr energy : -0.5249001961E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021086482E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473774435E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439888288E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3245267212E+01 ( -0.67610E-01/electron) - V_Coul (planewave) : 0.9187617237E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786740066E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361206529E+00 - - orbital energies: - 0.7051854E+00 ( 19.189eV) - 0.6087709E+00 ( 16.566eV) - 0.5782426E+00 ( 15.735eV) - 0.5611127E+00 ( 15.269eV) - 0.5551772E+00 ( 15.107eV) - 0.5452137E+00 ( 14.836eV) - 0.5429713E+00 ( 14.775eV) - 0.5427981E+00 ( 14.770eV) - 0.5291576E+00 ( 14.399eV) - 0.5144977E+00 ( 14.000eV) - 0.5060829E+00 ( 13.771eV) - 0.4941650E+00 ( 13.447eV) - 0.4723261E+00 ( 12.853eV) - 0.4656166E+00 ( 12.670eV) - 0.4634238E+00 ( 12.611eV) - 0.4327127E+00 ( 11.775eV) - 0.4243972E+00 ( 11.549eV) - 0.4189730E+00 ( 11.401eV) - 0.4015585E+00 ( 10.927eV) - 0.3909454E+00 ( 10.638eV) - 0.3611495E+00 ( 9.827eV) - 0.3546152E+00 ( 9.650eV) - 0.3392928E+00 ( 9.233eV) - 0.3268615E+00 ( 8.894eV) - 0.3208288E+00 ( 8.730eV) - 0.3185747E+00 ( 8.669eV) - 0.3152498E+00 ( 8.578eV) - 0.2982648E+00 ( 8.116eV) - 0.2727294E+00 ( 7.421eV) - 0.2338201E+00 ( 6.363eV) - 0.2103358E+00 ( 5.724eV) - 0.2035213E+00 ( 5.538eV) - 0.1823138E+00 ( 4.961eV) - 0.1819750E+00 ( 4.952eV) - 0.1689808E+00 ( 4.598eV) - 0.1559887E+00 ( 4.245eV) - -0.5680961E-01 ( -1.546eV) - -0.9322227E-01 ( -2.537eV) - -0.1153356E+00 ( -3.138eV) - -0.1297216E+00 ( -3.530eV) - -0.1366214E+00 ( -3.718eV) - -0.1433605E+00 ( -3.901eV) - -0.1737916E+00 ( -4.729eV) - -0.2276253E+00 ( -6.194eV) - -0.2528611E+00 ( -6.881eV) - -0.2835108E+00 ( -7.715eV) - -0.3105446E+00 ( -8.450eV) - -0.3983664E+00 ( -10.840eV) - - Total PSPW energy : -0.2085172341E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308492E+01 - main loop : 0.835339E+01 - epilogue : 0.352590E-01 - total : 0.114736E+02 - cputime/step: 0.149168E+00 ( 56 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.678730E-01 0.121202E-02 - dot products : 0.151591E+01 0.270699E-01 - geodesic : 0.138880E+01 0.248000E-01 - ffm_dgemm : 0.286731E+00 0.512019E-02 - fmf_dgemm : 0.115056E+01 0.205457E-01 - m_diagonalize : 0.283425E-01 0.506116E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.197965E+00 0.353509E-02 - local pseudopotentials : 0.561953E-03 0.100349E-04 - non-local pseudopotentials : 0.203068E+01 0.362621E-01 - hartree potentials : 0.791526E-02 0.141344E-03 - ion-ion interaction : 0.885993E+00 0.158213E-01 - structure factors : 0.671628E-01 0.119933E-02 - phase factors : 0.569820E-04 0.101754E-05 - masking and packing : 0.272391E+00 0.486413E-02 - queue fft : 0.259649E+01 0.463659E-01 - queue fft (serial) : 0.142094E+01 0.253740E-01 - queue fft (message passing): 0.970216E+00 0.173253E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:28 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.115 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.346 0.715 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.791 beta= 97.865 gamma= 89.021 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193002 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172411E+03 -0.10809E-07 0.21103E-05 - 20 -0.2085172412E+03 -0.75825E-09 0.40156E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172412E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415206659E+02 ( 0.50317E+00/electron) - hartree energy : 0.4593646687E+02 ( 0.95701E+00/electron) - exc-corr energy : -0.5248998332E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021102059E+03 ( -0.96243E+01/ion) - - kinetic (planewave) : 0.1473772821E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439856572E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3245143662E+01 ( -0.67607E-01/electron) - V_Coul (planewave) : 0.9187293374E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6786734834E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361208305E+00 - - orbital energies: - 0.7051859E+00 ( 19.189eV) - 0.6087837E+00 ( 16.566eV) - 0.5782361E+00 ( 15.735eV) - 0.5611202E+00 ( 15.269eV) - 0.5551697E+00 ( 15.107eV) - 0.5452235E+00 ( 14.836eV) - 0.5429619E+00 ( 14.775eV) - 0.5428076E+00 ( 14.771eV) - 0.5291462E+00 ( 14.399eV) - 0.5145097E+00 ( 14.001eV) - 0.5060661E+00 ( 13.771eV) - 0.4941481E+00 ( 13.447eV) - 0.4723411E+00 ( 12.853eV) - 0.4655959E+00 ( 12.670eV) - 0.4634308E+00 ( 12.611eV) - 0.4326923E+00 ( 11.774eV) - 0.4243749E+00 ( 11.548eV) - 0.4189684E+00 ( 11.401eV) - 0.4015648E+00 ( 10.927eV) - 0.3909558E+00 ( 10.639eV) - 0.3611487E+00 ( 9.827eV) - 0.3546151E+00 ( 9.650eV) - 0.3392916E+00 ( 9.233eV) - 0.3268593E+00 ( 8.894eV) - 0.3208291E+00 ( 8.730eV) - 0.3185737E+00 ( 8.669eV) - 0.3152616E+00 ( 8.579eV) - 0.2982637E+00 ( 8.116eV) - 0.2727008E+00 ( 7.421eV) - 0.2338257E+00 ( 6.363eV) - 0.2103523E+00 ( 5.724eV) - 0.2035154E+00 ( 5.538eV) - 0.1823148E+00 ( 4.961eV) - 0.1820020E+00 ( 4.953eV) - 0.1689741E+00 ( 4.598eV) - 0.1559923E+00 ( 4.245eV) - -0.5680618E-01 ( -1.546eV) - -0.9320985E-01 ( -2.536eV) - -0.1153396E+00 ( -3.139eV) - -0.1297197E+00 ( -3.530eV) - -0.1366280E+00 ( -3.718eV) - -0.1433504E+00 ( -3.901eV) - -0.1738151E+00 ( -4.730eV) - -0.2276473E+00 ( -6.195eV) - -0.2528412E+00 ( -6.880eV) - -0.2835053E+00 ( -7.715eV) - -0.3105472E+00 ( -8.450eV) - -0.3983594E+00 ( -10.840eV) - - Total PSPW energy : -0.2085172412E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.219806E+00 - main loop : 0.554585E+01 - epilogue : 0.356519E-01 - total : 0.580131E+01 - cputime/step: 0.154051E+00 ( 36 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.445852E-01 0.123848E-02 - dot products : 0.102067E+01 0.283519E-01 - geodesic : 0.994454E+00 0.276237E-01 - ffm_dgemm : 0.195055E+00 0.541821E-02 - fmf_dgemm : 0.759135E+00 0.210871E-01 - m_diagonalize : 0.189657E-01 0.526826E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127150E+00 0.353195E-02 - local pseudopotentials : 0.583887E-03 0.162191E-04 - non-local pseudopotentials : 0.130575E+01 0.362708E-01 - hartree potentials : 0.516629E-02 0.143508E-03 - ion-ion interaction : 0.590445E+00 0.164012E-01 - structure factors : 0.439167E-01 0.121991E-02 - phase factors : 0.610352E-04 0.169542E-05 - masking and packing : 0.180901E+00 0.502502E-02 - queue fft : 0.168125E+01 0.467015E-01 - queue fft (serial) : 0.917195E+00 0.254776E-01 - queue fft (message passing): 0.631184E+00 0.175329E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:34 2011 <<< -warning: line search wanted E= -208.521303 found E= -208.517509 Giving up search, set alpha= 0.01 - - -------- - Step 74 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99497384 5.49820702 3.05161234 - 2 Si 14.0000 4.38197684 6.29613118 6.57337428 - 3 Si 14.0000 1.98237461 10.00132792 3.33650887 - 4 Si 14.0000 3.39457607 1.79301027 6.28847776 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.26523900 9.14342441 8.74657750 - 7 Mg 12.0000 4.11171168 2.65091379 0.87840913 - 8 O 8.0000 0.11159654 8.30579802 1.64871858 - 9 O 8.0000 5.26535414 3.48854017 7.97626804 - 10 O 8.0000 3.49657379 7.25431550 3.46014103 - 11 O 8.0000 1.88037689 4.54002270 6.16484560 - 12 O 8.0000 0.61840320 5.81508035 9.56595266 - 13 O 8.0000 4.75854748 5.97925785 0.05903396 - 14 O 8.0000 1.27486813 2.10273486 2.33884323 - 15 O 8.0000 4.10208255 9.69160334 7.28614340 - 16 O 8.0000 4.61908919 11.30300815 3.58435419 - 17 O 8.0000 0.75786149 0.49133004 6.04063243 - 18 O 8.0000 0.13623362 7.71137729 5.62834394 - 19 O 8.0000 5.24071706 4.08296090 3.99664269 - 20 H 1.0000 5.58726106 9.25703620 4.86378343 - 21 H 1.0000 -0.21031038 2.53730200 4.76120319 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.114 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.345 0.714 9.625 > - a= 6.723 b= 10.966 c= 9.745 - alpha= 85.797 beta= 97.859 gamma= 89.027 - omega= 709.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.114 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.345 0.714 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.797 beta= 97.859 gamma= 89.027 - omega= 709.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192662 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085211427E+03 -0.69376E-07 0.79746E-05 - 20 -0.2085211428E+03 -0.11286E-08 0.32742E-08 - 30 -0.2085211428E+03 -0.69838E-09 0.53529E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085211428E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414870161E+02 ( 0.50310E+00/electron) - hartree energy : 0.4594291412E+02 ( 0.95714E+00/electron) - exc-corr energy : -0.5249044958E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021044716E+03 ( -0.96240E+01/ion) - - kinetic (planewave) : 0.1473864267E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1440043213E+03 ( -0.30001E+01/electron) - V_nl (planewave) : -0.3251241230E+01 ( -0.67734E-01/electron) - V_Coul (planewave) : 0.9188582825E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786799084E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361538294E+00 - - orbital energies: - 0.7051679E+00 ( 19.189eV) - 0.6087722E+00 ( 16.566eV) - 0.5782292E+00 ( 15.735eV) - 0.5611607E+00 ( 15.270eV) - 0.5551429E+00 ( 15.106eV) - 0.5452171E+00 ( 14.836eV) - 0.5428777E+00 ( 14.773eV) - 0.5425353E+00 ( 14.763eV) - 0.5291512E+00 ( 14.399eV) - 0.5145033E+00 ( 14.000eV) - 0.5060552E+00 ( 13.771eV) - 0.4941567E+00 ( 13.447eV) - 0.4721914E+00 ( 12.849eV) - 0.4655634E+00 ( 12.669eV) - 0.4634609E+00 ( 12.612eV) - 0.4327088E+00 ( 11.775eV) - 0.4244630E+00 ( 11.550eV) - 0.4188656E+00 ( 11.398eV) - 0.4013519E+00 ( 10.921eV) - 0.3908366E+00 ( 10.635eV) - 0.3610333E+00 ( 9.824eV) - 0.3543935E+00 ( 9.644eV) - 0.3392799E+00 ( 9.232eV) - 0.3267561E+00 ( 8.892eV) - 0.3207844E+00 ( 8.729eV) - 0.3185660E+00 ( 8.669eV) - 0.3152268E+00 ( 8.578eV) - 0.2982181E+00 ( 8.115eV) - 0.2727107E+00 ( 7.421eV) - 0.2337633E+00 ( 6.361eV) - 0.2103362E+00 ( 5.724eV) - 0.2035287E+00 ( 5.538eV) - 0.1822777E+00 ( 4.960eV) - 0.1819204E+00 ( 4.950eV) - 0.1689033E+00 ( 4.596eV) - 0.1559886E+00 ( 4.245eV) - -0.5678997E-01 ( -1.545eV) - -0.9323351E-01 ( -2.537eV) - -0.1153216E+00 ( -3.138eV) - -0.1297597E+00 ( -3.531eV) - -0.1366239E+00 ( -3.718eV) - -0.1433608E+00 ( -3.901eV) - -0.1737563E+00 ( -4.728eV) - -0.2276142E+00 ( -6.194eV) - -0.2528750E+00 ( -6.881eV) - -0.2834888E+00 ( -7.714eV) - -0.3105710E+00 ( -8.451eV) - -0.3983527E+00 ( -10.840eV) - - Total PSPW energy : -0.2085211428E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00223 0.00235 0.00137 ) - 2 Si ( 0.00223 -0.00235 -0.00137 ) - 3 Si ( 0.00245 -0.00640 -0.00049 ) - 4 Si ( -0.00245 0.00640 0.00049 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00212 -0.00402 -0.00461 ) - 7 Mg ( 0.00212 0.00402 0.00461 ) - 8 O ( -0.00044 0.00435 -0.00172 ) - 9 O ( 0.00044 -0.00435 0.00172 ) - 10 O ( 0.00065 0.00010 -0.00322 ) - 11 O ( -0.00065 -0.00010 0.00322 ) - 12 O ( -0.00241 0.00810 -0.00805 ) - 13 O ( 0.00241 -0.00810 0.00805 ) - 14 O ( -0.00012 0.00506 0.00411 ) - 15 O ( 0.00012 -0.00506 -0.00411 ) - 16 O ( -0.00228 -0.00201 0.00440 ) - 17 O ( 0.00228 0.00201 -0.00440 ) - 18 O ( 0.00279 -0.00121 0.00259 ) - 19 O ( -0.00279 0.00121 -0.00259 ) - 20 H ( -0.00020 0.00123 0.00005 ) - 21 H ( 0.00020 -0.00123 -0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.268077E-01 - |F|/nion = 0.127656E-02 - max|Fatom|= 0.116765E-01 ( 0.600eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00102 -0.00864 0.00908 ) - ( -0.01648 0.00831 -0.01681 ) - ( 0.01358 -0.01508 0.00288 ) - =================================================== - |S| = 0.34663E-01 - pressure = 0.407E-02 au - = 0.120E+01 Mbar - = 0.120E+03 GPa - = 0.118E+07 atm - - - dE/da = 0.00074 - dE/db = 0.00831 - dE/dc = 0.00036 - dE/dalpha = 0.16698 - dE/dbeta = -0.09156 - dE/dgamma = 0.11787 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307831E+01 - main loop : 0.123250E+02 - epilogue : 0.351849E-01 - total : 0.154385E+02 - cputime/step: 0.246499E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.883224E-01 0.176645E-02 - dot products : 0.159683E+01 0.319366E-01 - geodesic : 0.137223E+01 0.274446E-01 - ffm_dgemm : 0.258150E+00 0.516300E-02 - fmf_dgemm : 0.105229E+01 0.210459E-01 - m_diagonalize : 0.252118E-01 0.504236E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176661E+00 0.353322E-02 - local pseudopotentials : 0.484610E-02 0.969219E-04 - non-local pseudopotentials : 0.213762E+01 0.427525E-01 - hartree potentials : 0.708795E-02 0.141759E-03 - ion-ion interaction : 0.183090E+01 0.366179E-01 - structure factors : 0.796425E-01 0.159285E-02 - phase factors : 0.557899E-04 0.111580E-05 - masking and packing : 0.272439E+00 0.544878E-02 - queue fft : 0.235231E+01 0.470463E-01 - queue fft (serial) : 0.127540E+01 0.255081E-01 - queue fft (message passing): 0.891736E+00 0.178347E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 74 -208.52114284 -5.3D-05 0.16698 0.04199 0.00003 0.00011 4141.6 - ok ok - - Forcing step in negative mode 1 eval=-1.5D+02 grad= 9.2D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.2D+02 grad=-1.0D-01 step= 9.0D-03 - Forcing step in negative mode 3 eval=-8.3D+01 grad= 3.1D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-7.1D+01 grad= 1.7D-01 step=-9.0D-03 - Taking step in negative mode 5 eval=-8.1D+00 grad= 9.0D-02 step=-1.1D-02 - Forcing step in negative mode 6 eval=-7.1D-01 grad= 9.3D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99959856274924 48.00000000000000 4.0143725075836301E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.191 0.000 > - a2=< 0.000 10.957 0.000 > - a3=< -1.430 0.789 9.607 > - reciprocal: b1=< 0.936 0.000 0.139 > - b2=< -0.016 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.957 c= 9.745 - alpha= 85.358 beta= 98.304 gamma= 88.374 - omega= 706.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223764 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085011822E+03 -0.16757E-03 0.21669E-01 - 20 -0.2085014650E+03 -0.20723E-05 0.66773E-05 - 30 -0.2085014699E+03 -0.80572E-07 0.15563E-06 - 40 -0.2085014701E+03 -0.28153E-08 0.51363E-08 - 50 -0.2085014701E+03 -0.84324E-09 0.46317E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085014701E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2441027783E+02 ( 0.50855E+00/electron) - hartree energy : 0.4588532615E+02 ( 0.95594E+00/electron) - exc-corr energy : -0.5252069227E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2024122043E+03 ( -0.96387E+01/ion) - - kinetic (planewave) : 0.1475115389E+03 ( 0.30732E+01/electron) - V_local (planewave) : -0.1436973706E+03 ( -0.29937E+01/electron) - V_nl (planewave) : -0.3268067877E+01 ( -0.68085E-01/electron) - V_Coul (planewave) : 0.9177065231E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6790647487E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8345195365E+00 - - orbital energies: - 0.7074987E+00 ( 19.252eV) - 0.6107473E+00 ( 16.619eV) - 0.5804414E+00 ( 15.795eV) - 0.5666175E+00 ( 15.419eV) - 0.5614320E+00 ( 15.277eV) - 0.5472453E+00 ( 14.891eV) - 0.5467986E+00 ( 14.879eV) - 0.5450921E+00 ( 14.833eV) - 0.5337687E+00 ( 14.525eV) - 0.5179525E+00 ( 14.094eV) - 0.5101464E+00 ( 13.882eV) - 0.4958375E+00 ( 13.493eV) - 0.4737528E+00 ( 12.892eV) - 0.4696397E+00 ( 12.780eV) - 0.4639640E+00 ( 12.625eV) - 0.4363060E+00 ( 11.873eV) - 0.4262104E+00 ( 11.598eV) - 0.4247521E+00 ( 11.558eV) - 0.4037729E+00 ( 10.987eV) - 0.3930498E+00 ( 10.696eV) - 0.3648440E+00 ( 9.928eV) - 0.3566993E+00 ( 9.706eV) - 0.3418610E+00 ( 9.303eV) - 0.3303943E+00 ( 8.991eV) - 0.3217480E+00 ( 8.755eV) - 0.3205231E+00 ( 8.722eV) - 0.3179135E+00 ( 8.651eV) - 0.3013065E+00 ( 8.199eV) - 0.2767418E+00 ( 7.531eV) - 0.2355868E+00 ( 6.411eV) - 0.2095304E+00 ( 5.702eV) - 0.2065988E+00 ( 5.622eV) - 0.1842772E+00 ( 5.014eV) - 0.1835204E+00 ( 4.994eV) - 0.1703308E+00 ( 4.635eV) - 0.1585193E+00 ( 4.314eV) - -0.5306750E-01 ( -1.444eV) - -0.8856875E-01 ( -2.410eV) - -0.1135813E+00 ( -3.091eV) - -0.1264995E+00 ( -3.442eV) - -0.1325743E+00 ( -3.608eV) - -0.1429167E+00 ( -3.889eV) - -0.1708809E+00 ( -4.650eV) - -0.2252292E+00 ( -6.129eV) - -0.2518005E+00 ( -6.852eV) - -0.2822440E+00 ( -7.680eV) - -0.3056520E+00 ( -8.317eV) - -0.3972671E+00 ( -10.810eV) - - Total PSPW energy : -0.2085014701E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308395E+01 - main loop : 0.147581E+02 - epilogue : 0.357990E-01 - total : 0.178779E+02 - cputime/step: 0.149072E+00 ( 99 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.119719E+00 0.120928E-02 - dot products : 0.272947E+01 0.275704E-01 - geodesic : 0.276337E+01 0.279128E-01 - ffm_dgemm : 0.522650E+00 0.527929E-02 - fmf_dgemm : 0.208863E+01 0.210972E-01 - m_diagonalize : 0.496590E-01 0.501606E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.349839E+00 0.353373E-02 - local pseudopotentials : 0.571012E-03 0.576780E-05 - non-local pseudopotentials : 0.342385E+01 0.345844E-01 - hartree potentials : 0.138144E-01 0.139540E-03 - ion-ion interaction : 0.147676E+01 0.149168E-01 - structure factors : 0.111299E+00 0.112423E-02 - phase factors : 0.677109E-04 0.683948E-06 - masking and packing : 0.496187E+00 0.501199E-02 - queue fft : 0.464000E+01 0.468687E-01 - queue fft (serial) : 0.251714E+01 0.254256E-01 - queue fft (message passing): 0.176899E+01 0.178686E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:07 2011 <<< - Line search: - step= 1.00 grad=-4.7D-03 hess= 2.4D-02 energy= -208.501470 mode=bracket - new step= 0.10 predicted energy= -208.521367 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974537781141 48.00000000000000 2.5462218858507413E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.121 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.353 0.721 9.623 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.755 beta= 97.902 gamma= 88.964 - omega= 709.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64195118 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085173325E+03 -0.13874E-03 0.17745E-01 - 20 -0.2085175681E+03 -0.16989E-05 0.54424E-05 - 30 -0.2085175720E+03 -0.62874E-07 0.12055E-06 - 40 -0.2085175722E+03 -0.19915E-08 0.40582E-08 - 50 -0.2085175722E+03 -0.74515E-09 0.34434E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085175722E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417337640E+02 ( 0.50361E+00/electron) - hartree energy : 0.4593551899E+02 ( 0.95699E+00/electron) - exc-corr energy : -0.5249276048E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021335835E+03 ( -0.96254E+01/ion) - - kinetic (planewave) : 0.1473915746E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439692031E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3249118727E+01 ( -0.67690E-01/electron) - V_Coul (planewave) : 0.9187103798E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6787091437E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359921422E+00 - - orbital energies: - 0.7053819E+00 ( 19.195eV) - 0.6089251E+00 ( 16.570eV) - 0.5784206E+00 ( 15.740eV) - 0.5614968E+00 ( 15.279eV) - 0.5555204E+00 ( 15.117eV) - 0.5453067E+00 ( 14.839eV) - 0.5432402E+00 ( 14.782eV) - 0.5430874E+00 ( 14.778eV) - 0.5295698E+00 ( 14.410eV) - 0.5147862E+00 ( 14.008eV) - 0.5064476E+00 ( 13.781eV) - 0.4943623E+00 ( 13.452eV) - 0.4723557E+00 ( 12.854eV) - 0.4659501E+00 ( 12.679eV) - 0.4636009E+00 ( 12.615eV) - 0.4330224E+00 ( 11.783eV) - 0.4245087E+00 ( 11.552eV) - 0.4193934E+00 ( 11.412eV) - 0.4017046E+00 ( 10.931eV) - 0.3911149E+00 ( 10.643eV) - 0.3614369E+00 ( 9.835eV) - 0.3547557E+00 ( 9.653eV) - 0.3395171E+00 ( 9.239eV) - 0.3271696E+00 ( 8.903eV) - 0.3208449E+00 ( 8.731eV) - 0.3187496E+00 ( 8.674eV) - 0.3154924E+00 ( 8.585eV) - 0.2985491E+00 ( 8.124eV) - 0.2730263E+00 ( 7.429eV) - 0.2339639E+00 ( 6.367eV) - 0.2102795E+00 ( 5.722eV) - 0.2037743E+00 ( 5.545eV) - 0.1824208E+00 ( 4.964eV) - 0.1821585E+00 ( 4.957eV) - 0.1690816E+00 ( 4.601eV) - 0.1562385E+00 ( 4.251eV) - -0.5647075E-01 ( -1.537eV) - -0.9281380E-01 ( -2.526eV) - -0.1151856E+00 ( -3.134eV) - -0.1294290E+00 ( -3.522eV) - -0.1362693E+00 ( -3.708eV) - -0.1433191E+00 ( -3.900eV) - -0.1735264E+00 ( -4.722eV) - -0.2274074E+00 ( -6.188eV) - -0.2527733E+00 ( -6.878eV) - -0.2834075E+00 ( -7.712eV) - -0.3100993E+00 ( -8.438eV) - -0.3982645E+00 ( -10.837eV) - - Total PSPW energy : -0.2085175722E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309036E+01 - main loop : 0.147185E+02 - epilogue : 0.382810E-01 - total : 0.178472E+02 - cputime/step: 0.150189E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.118348E+00 0.120763E-02 - dot products : 0.272753E+01 0.278319E-01 - geodesic : 0.271553E+01 0.277095E-01 - ffm_dgemm : 0.516308E+00 0.526845E-02 - fmf_dgemm : 0.207977E+01 0.212222E-01 - m_diagonalize : 0.498745E-01 0.508924E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346488E+00 0.353559E-02 - local pseudopotentials : 0.598907E-03 0.611130E-05 - non-local pseudopotentials : 0.346138E+01 0.353202E-01 - hartree potentials : 0.134938E-01 0.137692E-03 - ion-ion interaction : 0.147679E+01 0.150693E-01 - structure factors : 0.112131E+00 0.114419E-02 - phase factors : 0.560284E-04 0.571718E-06 - masking and packing : 0.480111E+00 0.489909E-02 - queue fft : 0.459259E+01 0.468631E-01 - queue fft (serial) : 0.250446E+01 0.255558E-01 - queue fft (message passing): 0.172762E+01 0.176288E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:25 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.116 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.347 0.716 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.787 beta= 97.870 gamma= 89.011 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193266 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172838E+03 -0.77757E-06 0.11216E-03 - 20 -0.2085172851E+03 -0.90773E-08 0.29992E-07 - 30 -0.2085172851E+03 -0.65695E-09 0.43064E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172851E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415541682E+02 ( 0.50324E+00/electron) - hartree energy : 0.4593845152E+02 ( 0.95705E+00/electron) - exc-corr energy : -0.5249040223E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021117412E+03 ( -0.96244E+01/ion) - - kinetic (planewave) : 0.1473793730E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439871948E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3245771462E+01 ( -0.67620E-01/electron) - V_Coul (planewave) : 0.9187690304E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786789299E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361004234E+00 - - orbital energies: - 0.7052108E+00 ( 19.190eV) - 0.6087848E+00 ( 16.566eV) - 0.5782738E+00 ( 15.736eV) - 0.5611696E+00 ( 15.270eV) - 0.5552314E+00 ( 15.109eV) - 0.5452170E+00 ( 14.836eV) - 0.5430182E+00 ( 14.776eV) - 0.5428377E+00 ( 14.771eV) - 0.5292248E+00 ( 14.401eV) - 0.5145357E+00 ( 14.001eV) - 0.5061489E+00 ( 13.773eV) - 0.4942038E+00 ( 13.448eV) - 0.4723232E+00 ( 12.853eV) - 0.4656795E+00 ( 12.672eV) - 0.4634489E+00 ( 12.611eV) - 0.4327713E+00 ( 11.776eV) - 0.4244224E+00 ( 11.549eV) - 0.4190389E+00 ( 11.403eV) - 0.4015771E+00 ( 10.928eV) - 0.3909666E+00 ( 10.639eV) - 0.3611937E+00 ( 9.829eV) - 0.3546398E+00 ( 9.650eV) - 0.3393256E+00 ( 9.234eV) - 0.3269082E+00 ( 8.896eV) - 0.3208326E+00 ( 8.730eV) - 0.3186013E+00 ( 8.670eV) - 0.3152804E+00 ( 8.579eV) - 0.2983114E+00 ( 8.118eV) - 0.2727866E+00 ( 7.423eV) - 0.2338389E+00 ( 6.363eV) - 0.2103175E+00 ( 5.723eV) - 0.2035653E+00 ( 5.539eV) - 0.1823274E+00 ( 4.961eV) - 0.1819907E+00 ( 4.952eV) - 0.1690026E+00 ( 4.599eV) - 0.1560303E+00 ( 4.246eV) - -0.5675650E-01 ( -1.544eV) - -0.9316541E-01 ( -2.535eV) - -0.1153104E+00 ( -3.138eV) - -0.1296801E+00 ( -3.529eV) - -0.1365612E+00 ( -3.716eV) - -0.1433606E+00 ( -3.901eV) - -0.1737372E+00 ( -4.728eV) - -0.2275834E+00 ( -6.193eV) - -0.2528559E+00 ( -6.881eV) - -0.2834964E+00 ( -7.714eV) - -0.3104695E+00 ( -8.448eV) - -0.3983518E+00 ( -10.840eV) - - Total PSPW energy : -0.2085172851E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306546E+01 - main loop : 0.933474E+01 - epilogue : 0.388889E-01 - total : 0.124391E+02 - cputime/step: 0.150560E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.754466E-01 0.121688E-02 - dot products : 0.174497E+01 0.281447E-01 - geodesic : 0.178248E+01 0.287497E-01 - ffm_dgemm : 0.326923E+00 0.527296E-02 - fmf_dgemm : 0.130986E+01 0.211268E-01 - m_diagonalize : 0.321159E-01 0.517999E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219201E+00 0.353550E-02 - local pseudopotentials : 0.605106E-03 0.975978E-05 - non-local pseudopotentials : 0.214819E+01 0.346483E-01 - hartree potentials : 0.854564E-02 0.137833E-03 - ion-ion interaction : 0.886093E+00 0.142918E-01 - structure factors : 0.683811E-01 0.110292E-02 - phase factors : 0.619888E-04 0.999820E-06 - masking and packing : 0.312113E+00 0.503407E-02 - queue fft : 0.291824E+01 0.470684E-01 - queue fft (serial) : 0.158713E+01 0.255988E-01 - queue fft (message passing): 0.110346E+01 0.177977E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.112 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.343 0.712 9.625 > - reciprocal: b1=< 0.935 0.000 0.130 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.808 beta= 97.849 gamma= 89.043 - omega= 709.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085210277E+03 -0.49828E-06 0.53912E-04 - 20 -0.2085210286E+03 -0.63552E-08 0.21199E-07 - 30 -0.2085210286E+03 -0.79640E-09 0.38629E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085210286E+03 ( -0.99296E+01/ion) - total orbital energy: 0.2414275220E+02 ( 0.50297E+00/electron) - hartree energy : 0.4594389443E+02 ( 0.95716E+00/electron) - exc-corr energy : -0.5248966836E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020972076E+03 ( -0.96237E+01/ion) - - kinetic (planewave) : 0.1473823576E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440103242E+03 ( -0.30002E+01/electron) - V_nl (planewave) : -0.3250080458E+01 ( -0.67710E-01/electron) - V_Coul (planewave) : 0.9188778886E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6786698959E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361896729E+00 - - orbital energies: - 0.7051105E+00 ( 19.187eV) - 0.6087265E+00 ( 16.564eV) - 0.5781807E+00 ( 15.733eV) - 0.5610527E+00 ( 15.267eV) - 0.5550483E+00 ( 15.104eV) - 0.5451879E+00 ( 14.835eV) - 0.5428038E+00 ( 14.771eV) - 0.5424525E+00 ( 14.761eV) - 0.5290370E+00 ( 14.396eV) - 0.5144202E+00 ( 13.998eV) - 0.5059560E+00 ( 13.768eV) - 0.4941035E+00 ( 13.445eV) - 0.4721861E+00 ( 12.849eV) - 0.4654742E+00 ( 12.666eV) - 0.4634060E+00 ( 12.610eV) - 0.4326246E+00 ( 11.772eV) - 0.4244345E+00 ( 11.550eV) - 0.4187480E+00 ( 11.395eV) - 0.4013101E+00 ( 10.920eV) - 0.3907875E+00 ( 10.634eV) - 0.3609528E+00 ( 9.822eV) - 0.3543552E+00 ( 9.643eV) - 0.3392163E+00 ( 9.231eV) - 0.3266689E+00 ( 8.889eV) - 0.3207812E+00 ( 8.729eV) - 0.3185169E+00 ( 8.667eV) - 0.3151560E+00 ( 8.576eV) - 0.2981390E+00 ( 8.113eV) - 0.2726314E+00 ( 7.419eV) - 0.2337226E+00 ( 6.360eV) - 0.2103495E+00 ( 5.724eV) - 0.2034600E+00 ( 5.536eV) - 0.1822467E+00 ( 4.959eV) - 0.1818650E+00 ( 4.949eV) - 0.1688774E+00 ( 4.595eV) - 0.1559192E+00 ( 4.243eV) - -0.5688525E-01 ( -1.548eV) - -0.9335039E-01 ( -2.540eV) - -0.1153625E+00 ( -3.139eV) - -0.1298434E+00 ( -3.533eV) - -0.1367206E+00 ( -3.720eV) - -0.1433745E+00 ( -3.901eV) - -0.1738265E+00 ( -4.730eV) - -0.2276727E+00 ( -6.195eV) - -0.2529021E+00 ( -6.882eV) - -0.2835182E+00 ( -7.715eV) - -0.3106945E+00 ( -8.454eV) - -0.3983818E+00 ( -10.841eV) - - Total PSPW energy : -0.2085210286E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307082E+01 - main loop : 0.888309E+01 - epilogue : 0.356870E-01 - total : 0.119896E+02 - cputime/step: 0.150561E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.707767E-01 0.119961E-02 - dot products : 0.161656E+01 0.273994E-01 - geodesic : 0.156652E+01 0.265511E-01 - ffm_dgemm : 0.312019E+00 0.528846E-02 - fmf_dgemm : 0.127742E+01 0.216512E-01 - m_diagonalize : 0.307882E-01 0.521834E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208424E+00 0.353261E-02 - local pseudopotentials : 0.540018E-03 0.915285E-05 - non-local pseudopotentials : 0.217537E+01 0.368707E-01 - hartree potentials : 0.856161E-02 0.145112E-03 - ion-ion interaction : 0.885848E+00 0.150144E-01 - structure factors : 0.681150E-01 0.115449E-02 - phase factors : 0.610352E-04 0.103449E-05 - masking and packing : 0.287409E+00 0.487134E-02 - queue fft : 0.272498E+01 0.461861E-01 - queue fft (serial) : 0.149082E+01 0.252681E-01 - queue fft (message passing): 0.101931E+01 0.172765E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995904857631 48.00000000000000 4.0951423692092703E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.116 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.347 0.716 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.787 beta= 97.870 gamma= 89.011 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193266 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172895E+03 -0.36433E-06 0.46263E-04 - 20 -0.2085172901E+03 -0.44531E-08 0.15314E-07 - 30 -0.2085172901E+03 -0.70720E-09 0.20663E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172901E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415532641E+02 ( 0.50324E+00/electron) - hartree energy : 0.4593744371E+02 ( 0.95703E+00/electron) - exc-corr energy : -0.5249038088E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021126540E+03 ( -0.96244E+01/ion) - - kinetic (planewave) : 0.1473793336E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439852363E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3245796191E+01 ( -0.67621E-01/electron) - V_Coul (planewave) : 0.9187488741E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786786211E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361009932E+00 - - orbital energies: - 0.7052145E+00 ( 19.190eV) - 0.6087937E+00 ( 16.566eV) - 0.5782685E+00 ( 15.736eV) - 0.5611747E+00 ( 15.270eV) - 0.5552276E+00 ( 15.109eV) - 0.5452238E+00 ( 14.836eV) - 0.5430122E+00 ( 14.776eV) - 0.5428430E+00 ( 14.772eV) - 0.5292157E+00 ( 14.401eV) - 0.5145429E+00 ( 14.002eV) - 0.5061364E+00 ( 13.773eV) - 0.4941922E+00 ( 13.448eV) - 0.4723321E+00 ( 12.853eV) - 0.4656653E+00 ( 12.671eV) - 0.4634531E+00 ( 12.611eV) - 0.4327575E+00 ( 11.776eV) - 0.4244071E+00 ( 11.549eV) - 0.4190354E+00 ( 11.403eV) - 0.4015810E+00 ( 10.928eV) - 0.3909723E+00 ( 10.639eV) - 0.3611930E+00 ( 9.829eV) - 0.3546392E+00 ( 9.650eV) - 0.3393246E+00 ( 9.234eV) - 0.3269060E+00 ( 8.896eV) - 0.3208316E+00 ( 8.730eV) - 0.3186013E+00 ( 8.670eV) - 0.3152874E+00 ( 8.579eV) - 0.2983098E+00 ( 8.117eV) - 0.2727678E+00 ( 7.422eV) - 0.2338425E+00 ( 6.363eV) - 0.2103275E+00 ( 5.723eV) - 0.2035598E+00 ( 5.539eV) - 0.1823280E+00 ( 4.961eV) - 0.1820071E+00 ( 4.953eV) - 0.1689965E+00 ( 4.599eV) - 0.1560302E+00 ( 4.246eV) - -0.5675705E-01 ( -1.544eV) - -0.9315727E-01 ( -2.535eV) - -0.1153140E+00 ( -3.138eV) - -0.1296790E+00 ( -3.529eV) - -0.1365667E+00 ( -3.716eV) - -0.1433535E+00 ( -3.901eV) - -0.1737530E+00 ( -4.728eV) - -0.2275982E+00 ( -6.193eV) - -0.2528445E+00 ( -6.880eV) - -0.2834927E+00 ( -7.714eV) - -0.3104737E+00 ( -8.448eV) - -0.3983487E+00 ( -10.840eV) - - Total PSPW energy : -0.2085172901E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309265E+01 - main loop : 0.833027E+01 - epilogue : 0.357981E-01 - total : 0.114587E+02 - cputime/step: 0.148755E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.701797E-01 0.125321E-02 - dot products : 0.143059E+01 0.255463E-01 - geodesic : 0.146091E+01 0.260876E-01 - ffm_dgemm : 0.314563E+00 0.561719E-02 - fmf_dgemm : 0.121909E+01 0.217695E-01 - m_diagonalize : 0.301328E-01 0.538085E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198354E+00 0.354204E-02 - local pseudopotentials : 0.646114E-03 0.115378E-04 - non-local pseudopotentials : 0.182304E+01 0.325543E-01 - hartree potentials : 0.733519E-02 0.130985E-03 - ion-ion interaction : 0.886118E+00 0.158235E-01 - structure factors : 0.632811E-01 0.113002E-02 - phase factors : 0.548363E-04 0.979219E-06 - masking and packing : 0.307547E+00 0.549191E-02 - queue fft : 0.272728E+01 0.487015E-01 - queue fft (serial) : 0.146056E+01 0.260814E-01 - queue fft (message passing): 0.105443E+01 0.188291E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:01 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.116 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.347 0.716 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.787 beta= 97.870 gamma= 89.011 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193266 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172996E+03 -0.19204E-07 0.37059E-05 - 20 -0.2085172996E+03 -0.89153E-09 0.78576E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172996E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415525103E+02 ( 0.50323E+00/electron) - hartree energy : 0.4593553509E+02 ( 0.95699E+00/electron) - exc-corr energy : -0.5249033911E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021144780E+03 ( -0.96245E+01/ion) - - kinetic (planewave) : 0.1473791588E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439815325E+03 ( -0.29996E+01/electron) - V_nl (planewave) : -0.3245643821E+01 ( -0.67618E-01/electron) - V_Coul (planewave) : 0.9187107017E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6786780160E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361013102E+00 - - orbital energies: - 0.7052135E+00 ( 19.190eV) - 0.6088115E+00 ( 16.567eV) - 0.5782588E+00 ( 15.735eV) - 0.5611846E+00 ( 15.271eV) - 0.5552197E+00 ( 15.108eV) - 0.5452370E+00 ( 14.837eV) - 0.5430010E+00 ( 14.776eV) - 0.5428559E+00 ( 14.772eV) - 0.5292003E+00 ( 14.400eV) - 0.5145577E+00 ( 14.002eV) - 0.5061130E+00 ( 13.772eV) - 0.4941689E+00 ( 13.447eV) - 0.4723515E+00 ( 12.853eV) - 0.4656382E+00 ( 12.671eV) - 0.4634621E+00 ( 12.612eV) - 0.4327302E+00 ( 11.775eV) - 0.4243788E+00 ( 11.548eV) - 0.4190295E+00 ( 11.402eV) - 0.4015891E+00 ( 10.928eV) - 0.3909862E+00 ( 10.639eV) - 0.3611926E+00 ( 9.829eV) - 0.3546392E+00 ( 9.650eV) - 0.3393234E+00 ( 9.234eV) - 0.3269025E+00 ( 8.896eV) - 0.3208320E+00 ( 8.730eV) - 0.3186008E+00 ( 8.670eV) - 0.3153033E+00 ( 8.580eV) - 0.2983078E+00 ( 8.117eV) - 0.2727305E+00 ( 7.421eV) - 0.2338496E+00 ( 6.363eV) - 0.2103499E+00 ( 5.724eV) - 0.2035516E+00 ( 5.539eV) - 0.1823292E+00 ( 4.961eV) - 0.1820417E+00 ( 4.954eV) - 0.1689879E+00 ( 4.598eV) - 0.1560346E+00 ( 4.246eV) - -0.5675286E-01 ( -1.544eV) - -0.9314094E-01 ( -2.535eV) - -0.1153191E+00 ( -3.138eV) - -0.1296775E+00 ( -3.529eV) - -0.1365757E+00 ( -3.716eV) - -0.1433396E+00 ( -3.900eV) - -0.1737839E+00 ( -4.729eV) - -0.2276268E+00 ( -6.194eV) - -0.2528204E+00 ( -6.880eV) - -0.2834835E+00 ( -7.714eV) - -0.3104783E+00 ( -8.449eV) - -0.3983399E+00 ( -10.839eV) - - Total PSPW energy : -0.2085172996E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220042E+00 - main loop : 0.578691E+01 - epilogue : 0.358899E-01 - total : 0.604284E+01 - cputime/step: 0.152287E+00 ( 38 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.469303E-01 0.123501E-02 - dot products : 0.105681E+01 0.278108E-01 - geodesic : 0.103392E+01 0.272083E-01 - ffm_dgemm : 0.206924E+00 0.544538E-02 - fmf_dgemm : 0.809772E+00 0.213098E-01 - m_diagonalize : 0.199077E-01 0.523887E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.134256E+00 0.353306E-02 - local pseudopotentials : 0.542164E-03 0.142675E-04 - non-local pseudopotentials : 0.135552E+01 0.356716E-01 - hartree potentials : 0.540113E-02 0.142135E-03 - ion-ion interaction : 0.590543E+00 0.155406E-01 - structure factors : 0.444481E-01 0.116969E-02 - phase factors : 0.619888E-04 0.163129E-05 - masking and packing : 0.191827E+00 0.504809E-02 - queue fft : 0.177584E+01 0.467325E-01 - queue fft (serial) : 0.968205E+00 0.254791E-01 - queue fft (message passing): 0.669304E+00 0.176133E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:07 2011 <<< -warning: line search wanted E= -208.521367 found E= -208.517572 Giving up search, set alpha= 0.01 - - -------- - Step 75 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99444554 5.49877969 3.05167899 - 2 Si 14.0000 4.38136581 6.29726205 6.57309929 - 3 Si 14.0000 1.98204846 10.00165996 3.33643210 - 4 Si 14.0000 3.39376289 1.79438177 6.28834618 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.26408580 9.14433097 8.74618648 - 7 Mg 12.0000 4.11172555 2.65171076 0.87859180 - 8 O 8.0000 0.11134599 8.30599231 1.64843117 - 9 O 8.0000 5.26446536 3.49004942 7.97634711 - 10 O 8.0000 3.49624711 7.25493427 3.45974744 - 11 O 8.0000 1.87956424 4.54110746 6.16503084 - 12 O 8.0000 0.61725881 5.81613824 9.56572240 - 13 O 8.0000 4.75855254 5.97990350 0.05905588 - 14 O 8.0000 1.27458129 2.10326699 2.33899187 - 15 O 8.0000 4.10123006 9.69277475 7.28578640 - 16 O 8.0000 4.61853681 11.30391194 3.58421806 - 17 O 8.0000 0.75727454 0.49212980 6.04056021 - 18 O 8.0000 0.13570407 7.71194253 5.62789077 - 19 O 8.0000 5.24010728 4.08409920 3.99688751 - 20 H 1.0000 5.58651966 9.25858158 4.86360525 - 21 H 1.0000 -0.21070831 2.53746015 4.76117303 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.115 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.346 0.715 9.625 > - a= 6.723 b= 10.966 c= 9.745 - alpha= 85.792 beta= 97.865 gamma= 89.019 - omega= 709.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.115 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.346 0.715 9.625 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.966 c= 9.745 - alpha= 85.792 beta= 97.865 gamma= 89.019 - omega= 709.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192963 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085172335E+03 -0.27720E-07 0.58578E-05 - 20 -0.2085172335E+03 -0.35625E-09 0.13216E-08 - 30 -0.2085172335E+03 -0.22044E-09 0.93385E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085172335E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2415240869E+02 ( 0.50318E+00/electron) - hartree energy : 0.4593891737E+02 ( 0.95706E+00/electron) - exc-corr energy : -0.5249001136E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021081057E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473773765E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439901462E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3245264217E+01 ( -0.67610E-01/electron) - V_Coul (planewave) : 0.9187783474E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786739220E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8361186143E+00 - - orbital energies: - 0.7051844E+00 ( 19.189eV) - 0.6087616E+00 ( 16.565eV) - 0.5782495E+00 ( 15.735eV) - 0.5611154E+00 ( 15.269eV) - 0.5551837E+00 ( 15.107eV) - 0.5452022E+00 ( 14.836eV) - 0.5429809E+00 ( 14.775eV) - 0.5427958E+00 ( 14.770eV) - 0.5291669E+00 ( 14.399eV) - 0.5144940E+00 ( 14.000eV) - 0.5060990E+00 ( 13.772eV) - 0.4941774E+00 ( 13.447eV) - 0.4723188E+00 ( 12.853eV) - 0.4656343E+00 ( 12.671eV) - 0.4634223E+00 ( 12.610eV) - 0.4327293E+00 ( 11.775eV) - 0.4244076E+00 ( 11.549eV) - 0.4189796E+00 ( 11.401eV) - 0.4015560E+00 ( 10.927eV) - 0.3909414E+00 ( 10.638eV) - 0.3611530E+00 ( 9.828eV) - 0.3546203E+00 ( 9.650eV) - 0.3392938E+00 ( 9.233eV) - 0.3268644E+00 ( 8.895eV) - 0.3208302E+00 ( 8.730eV) - 0.3185767E+00 ( 8.669eV) - 0.3152446E+00 ( 8.578eV) - 0.2982715E+00 ( 8.116eV) - 0.2727467E+00 ( 7.422eV) - 0.2338181E+00 ( 6.363eV) - 0.2103234E+00 ( 5.723eV) - 0.2035300E+00 ( 5.538eV) - 0.1823117E+00 ( 4.961eV) - 0.1819623E+00 ( 4.951eV) - 0.1689887E+00 ( 4.598eV) - 0.1559947E+00 ( 4.245eV) - -0.5680503E-01 ( -1.546eV) - -0.9322406E-01 ( -2.537eV) - -0.1153314E+00 ( -3.138eV) - -0.1297220E+00 ( -3.530eV) - -0.1366102E+00 ( -3.717eV) - -0.1433676E+00 ( -3.901eV) - -0.1737723E+00 ( -4.729eV) - -0.2276130E+00 ( -6.194eV) - -0.2528700E+00 ( -6.881eV) - -0.2835117E+00 ( -7.715eV) - -0.3105319E+00 ( -8.450eV) - -0.3983670E+00 ( -10.840eV) - - Total PSPW energy : -0.2085172335E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00229 0.00238 0.00116 ) - 2 Si ( 0.00229 -0.00238 -0.00116 ) - 3 Si ( 0.00226 -0.00560 -0.00095 ) - 4 Si ( -0.00226 0.00560 0.00095 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00206 -0.00394 -0.00467 ) - 7 Mg ( 0.00206 0.00394 0.00467 ) - 8 O ( 0.00071 -0.00113 0.00254 ) - 9 O ( -0.00071 0.00113 -0.00254 ) - 10 O ( -0.00045 0.00493 -0.00709 ) - 11 O ( 0.00045 -0.00493 0.00709 ) - 12 O ( -0.00157 0.00528 -0.00517 ) - 13 O ( 0.00157 -0.00528 0.00517 ) - 14 O ( -0.00082 0.00885 0.00151 ) - 15 O ( 0.00082 -0.00885 -0.00151 ) - 16 O ( -0.00318 0.00238 0.00075 ) - 17 O ( 0.00318 -0.00238 -0.00075 ) - 18 O ( 0.00319 -0.00376 0.00469 ) - 19 O ( -0.00319 0.00376 -0.00469 ) - 20 H ( 0.00004 0.00048 0.00061 ) - 21 H ( -0.00004 -0.00048 -0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.274158E-01 - |F|/nion = 0.130552E-02 - max|Fatom|= 0.901041E-02 ( 0.463eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00060 -0.00868 0.00909 ) - ( -0.01666 0.00907 -0.01741 ) - ( 0.01361 -0.01562 0.00300 ) - =================================================== - |S| = 0.35488E-01 - pressure = 0.423E-02 au - = 0.124E+01 Mbar - = 0.124E+03 GPa - = 0.123E+07 atm - - - dE/da = 0.00032 - dE/db = 0.00907 - dE/dc = 0.00043 - dE/dalpha = 0.17292 - dE/dbeta = -0.09179 - dE/dgamma = 0.11908 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306903E+01 - main loop : 0.122990E+02 - epilogue : 0.348852E-01 - total : 0.154030E+02 - cputime/step: 0.245981E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.884318E-01 0.176864E-02 - dot products : 0.158511E+01 0.317022E-01 - geodesic : 0.136963E+01 0.273925E-01 - ffm_dgemm : 0.260040E+00 0.520079E-02 - fmf_dgemm : 0.102991E+01 0.205982E-01 - m_diagonalize : 0.254240E-01 0.508480E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177193E+00 0.354386E-02 - local pseudopotentials : 0.470376E-02 0.940752E-04 - non-local pseudopotentials : 0.205889E+01 0.411779E-01 - hartree potentials : 0.669098E-02 0.133820E-03 - ion-ion interaction : 0.183318E+01 0.366636E-01 - structure factors : 0.792108E-01 0.158422E-02 - phase factors : 0.600815E-04 0.120163E-05 - masking and packing : 0.275951E+00 0.551903E-02 - queue fft : 0.239199E+01 0.478398E-01 - queue fft (serial) : 0.129195E+01 0.258389E-01 - queue fft (message passing): 0.912532E+00 0.182506E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:22 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 75 -208.51723353 3.9D-03 0.17292 0.04300 0.00003 0.00014 4234.7 - ok ok - - Forcing step in negative mode 1 eval=-1.0D+02 grad=-7.6D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-7.6D+01 grad= 1.1D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-6.8D+01 grad= 3.2D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-5.5D+01 grad= 1.9D-01 step=-9.0D-03 - Taking step in negative mode 5 eval=-6.7D+00 grad=-7.6D-02 step= 1.1D-02 - Forcing step in negative mode 6 eval=-6.6D-01 grad= 3.3D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996164499993 48.00000000000000 3.8355000071987888E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.124 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.360 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.964 c= 9.745 - alpha= 85.739 beta= 97.940 gamma= 88.940 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189267 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159691E+03 -0.30655E-04 0.55350E-02 - 20 -0.2085160220E+03 -0.38951E-06 0.13493E-05 - 30 -0.2085160228E+03 -0.12507E-07 0.23365E-07 - 40 -0.2085160228E+03 -0.95842E-09 0.91342E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085160228E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2421192471E+02 ( 0.50442E+00/electron) - hartree energy : 0.4594240361E+02 ( 0.95713E+00/electron) - exc-corr energy : -0.5249315328E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021638648E+03 ( -0.96269E+01/ion) - - kinetic (planewave) : 0.1473906045E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439460572E+03 ( -0.29989E+01/electron) - V_nl (planewave) : -0.3245955793E+01 ( -0.67624E-01/electron) - V_Coul (planewave) : 0.9188480722E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787147409E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357295244E+00 - - orbital energies: - 0.7056365E+00 ( 19.201eV) - 0.6087616E+00 ( 16.565eV) - 0.5790682E+00 ( 15.757eV) - 0.5621480E+00 ( 15.297eV) - 0.5562473E+00 ( 15.136eV) - 0.5454200E+00 ( 14.842eV) - 0.5438372E+00 ( 14.799eV) - 0.5437574E+00 ( 14.797eV) - 0.5305862E+00 ( 14.438eV) - 0.5150925E+00 ( 14.016eV) - 0.5077176E+00 ( 13.816eV) - 0.4942818E+00 ( 13.450eV) - 0.4730242E+00 ( 12.872eV) - 0.4667184E+00 ( 12.700eV) - 0.4636100E+00 ( 12.616eV) - 0.4337417E+00 ( 11.803eV) - 0.4244762E+00 ( 11.551eV) - 0.4201067E+00 ( 11.432eV) - 0.4023788E+00 ( 10.949eV) - 0.3915777E+00 ( 10.655eV) - 0.3615070E+00 ( 9.837eV) - 0.3552250E+00 ( 9.666eV) - 0.3388192E+00 ( 9.220eV) - 0.3279030E+00 ( 8.923eV) - 0.3210603E+00 ( 8.737eV) - 0.3188489E+00 ( 8.676eV) - 0.3157947E+00 ( 8.593eV) - 0.2991461E+00 ( 8.140eV) - 0.2734116E+00 ( 7.440eV) - 0.2345971E+00 ( 6.384eV) - 0.2096088E+00 ( 5.704eV) - 0.2040735E+00 ( 5.553eV) - 0.1823050E+00 ( 4.961eV) - 0.1820688E+00 ( 4.954eV) - 0.1698223E+00 ( 4.621eV) - 0.1570329E+00 ( 4.273eV) - -0.5520996E-01 ( -1.502eV) - -0.9177372E-01 ( -2.497eV) - -0.1150699E+00 ( -3.131eV) - -0.1290990E+00 ( -3.513eV) - -0.1355830E+00 ( -3.689eV) - -0.1435689E+00 ( -3.907eV) - -0.1730845E+00 ( -4.710eV) - -0.2273704E+00 ( -6.187eV) - -0.2525036E+00 ( -6.871eV) - -0.2835803E+00 ( -7.717eV) - -0.3085170E+00 ( -8.395eV) - -0.3980898E+00 ( -10.833eV) - - Total PSPW energy : -0.2085160228E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308623E+01 - main loop : 0.125966E+02 - epilogue : 0.349889E-01 - total : 0.157178E+02 - cputime/step: 0.144789E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104766E+00 0.120421E-02 - dot products : 0.231700E+01 0.266322E-01 - geodesic : 0.223077E+01 0.256411E-01 - ffm_dgemm : 0.463665E+00 0.532948E-02 - fmf_dgemm : 0.181281E+01 0.208369E-01 - m_diagonalize : 0.447977E-01 0.514916E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307696E+00 0.353673E-02 - local pseudopotentials : 0.583172E-03 0.670312E-05 - non-local pseudopotentials : 0.294008E+01 0.337940E-01 - hartree potentials : 0.118160E-01 0.135816E-03 - ion-ion interaction : 0.118173E+01 0.135831E-01 - structure factors : 0.922277E-01 0.106009E-02 - phase factors : 0.557899E-04 0.641264E-06 - masking and packing : 0.436961E+00 0.502254E-02 - queue fft : 0.405458E+01 0.466043E-01 - queue fft (serial) : 0.221587E+01 0.254698E-01 - queue fft (message passing): 0.152576E+01 0.175375E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:38 2011 <<< - Line search: - step= 0.50 grad=-1.9D-03 hess= 8.7D-03 energy= -208.516023 mode=bracket - new step= 0.11 predicted energy= -208.517340 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.117 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.349 0.717 9.624 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.780 beta= 97.881 gamma= 89.002 - omega= 709.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192127 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085173941E+03 -0.20682E-04 0.33533E-02 - 20 -0.2085174300E+03 -0.25873E-06 0.90639E-06 - 30 -0.2085174305E+03 -0.82769E-08 0.15313E-07 - 40 -0.2085174306E+03 -0.60268E-09 0.59881E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085174306E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2416552536E+02 ( 0.50345E+00/electron) - hartree energy : 0.4593997419E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249079074E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021205991E+03 ( -0.96248E+01/ion) - - kinetic (planewave) : 0.1473815777E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439812560E+03 ( -0.29996E+01/electron) - V_nl (planewave) : -0.3246336673E+01 ( -0.67632E-01/electron) - V_Coul (planewave) : 0.9187994837E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6786840813E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8360342878E+00 - - orbital energies: - 0.7052861E+00 ( 19.192eV) - 0.6087589E+00 ( 16.565eV) - 0.5784249E+00 ( 15.740eV) - 0.5613408E+00 ( 15.275eV) - 0.5554121E+00 ( 15.114eV) - 0.5451909E+00 ( 14.836eV) - 0.5432245E+00 ( 14.782eV) - 0.5430147E+00 ( 14.776eV) - 0.5294857E+00 ( 14.408eV) - 0.5146205E+00 ( 14.004eV) - 0.5064580E+00 ( 13.782eV) - 0.4942011E+00 ( 13.448eV) - 0.4724298E+00 ( 12.856eV) - 0.4658737E+00 ( 12.677eV) - 0.4634738E+00 ( 12.612eV) - 0.4329557E+00 ( 11.781eV) - 0.4244173E+00 ( 11.549eV) - 0.4192246E+00 ( 11.408eV) - 0.4017284E+00 ( 10.932eV) - 0.3910873E+00 ( 10.642eV) - 0.3612337E+00 ( 9.830eV) - 0.3547567E+00 ( 9.653eV) - 0.3391865E+00 ( 9.230eV) - 0.3270987E+00 ( 8.901eV) - 0.3208573E+00 ( 8.731eV) - 0.3186356E+00 ( 8.671eV) - 0.3153846E+00 ( 8.582eV) - 0.2984729E+00 ( 8.122eV) - 0.2728904E+00 ( 7.426eV) - 0.2339921E+00 ( 6.367eV) - 0.2101576E+00 ( 5.719eV) - 0.2036490E+00 ( 5.542eV) - 0.1823011E+00 ( 4.961eV) - 0.1819874E+00 ( 4.952eV) - 0.1691682E+00 ( 4.603eV) - 0.1562213E+00 ( 4.251eV) - -0.5644789E-01 ( -1.536eV) - -0.9289833E-01 ( -2.528eV) - -0.1152710E+00 ( -3.137eV) - -0.1295786E+00 ( -3.526eV) - -0.1363775E+00 ( -3.711eV) - -0.1434057E+00 ( -3.902eV) - -0.1736185E+00 ( -4.724eV) - -0.2275557E+00 ( -6.192eV) - -0.2527845E+00 ( -6.879eV) - -0.2835237E+00 ( -7.715eV) - -0.3100781E+00 ( -8.438eV) - -0.3982997E+00 ( -10.838eV) - - Total PSPW energy : -0.2085174306E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306956E+01 - main loop : 0.131426E+02 - epilogue : 0.374389E-01 - total : 0.162496E+02 - cputime/step: 0.149348E+00 ( 88 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106740E+00 0.121296E-02 - dot products : 0.246805E+01 0.280460E-01 - geodesic : 0.259016E+01 0.294336E-01 - ffm_dgemm : 0.462672E+00 0.525764E-02 - fmf_dgemm : 0.185988E+01 0.211350E-01 - m_diagonalize : 0.448127E-01 0.509235E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311789E+00 0.354306E-02 - local pseudopotentials : 0.540972E-03 0.614741E-05 - non-local pseudopotentials : 0.298087E+01 0.338735E-01 - hartree potentials : 0.119033E-01 0.135265E-03 - ion-ion interaction : 0.118218E+01 0.134339E-01 - structure factors : 0.928266E-01 0.105485E-02 - phase factors : 0.638962E-04 0.726093E-06 - masking and packing : 0.445057E+00 0.505747E-02 - queue fft : 0.418873E+01 0.475993E-01 - queue fft (serial) : 0.226818E+01 0.257748E-01 - queue fft (message passing): 0.159091E+01 0.180785E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:54 2011 <<< - - -------- - Step 76 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99165772 5.50131834 3.05261867 - 2 Si 14.0000 4.38055120 6.29842202 6.57158222 - 3 Si 14.0000 1.98127739 10.00113783 3.33619332 - 4 Si 14.0000 3.39093153 1.79860253 6.28800756 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25947215 9.14522084 8.74384006 - 7 Mg 12.0000 4.11273676 2.65451952 0.88036082 - 8 O 8.0000 0.11040538 8.30612822 1.64634632 - 9 O 8.0000 5.26180354 3.49361214 7.97785457 - 10 O 8.0000 3.49607046 7.25545482 3.45592105 - 11 O 8.0000 1.87613846 4.54428554 6.16827983 - 12 O 8.0000 0.61322201 5.81780368 9.56531590 - 13 O 8.0000 4.75898691 5.98193668 0.05888498 - 14 O 8.0000 1.27371005 2.10569011 2.34083227 - 15 O 8.0000 4.09849887 9.69405025 7.28336862 - 16 O 8.0000 4.61618671 11.30644110 3.58256636 - 17 O 8.0000 0.75602220 0.49329926 6.04163453 - 18 O 8.0000 0.13466556 7.71291463 5.62439167 - 19 O 8.0000 5.23754336 4.08682573 3.99980922 - 20 H 1.0000 5.58318613 9.26341383 4.86267943 - 21 H 1.0000 -0.21097722 2.53632653 4.76152145 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.117 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.349 0.717 9.624 > - a= 6.722 b= 10.966 c= 9.745 - alpha= 85.780 beta= 97.881 gamma= 89.002 - omega= 709.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:54 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.117 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.349 0.717 9.624 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.780 beta= 97.881 gamma= 89.002 - omega= 709.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192127 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085174306E+03 -0.25305E-09 0.27123E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085174306E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2416552472E+02 ( 0.50345E+00/electron) - hartree energy : 0.4593997354E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249079068E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021205991E+03 ( -0.96248E+01/ion) - - kinetic (planewave) : 0.1473815777E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439812546E+03 ( -0.29996E+01/electron) - V_nl (planewave) : -0.3246337373E+01 ( -0.67632E-01/electron) - V_Coul (planewave) : 0.9187994707E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6786840805E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8360342921E+00 - - orbital energies: - 0.7052861E+00 ( 19.192eV) - 0.6087589E+00 ( 16.565eV) - 0.5784249E+00 ( 15.740eV) - 0.5613408E+00 ( 15.275eV) - 0.5554121E+00 ( 15.114eV) - 0.5451909E+00 ( 14.836eV) - 0.5432245E+00 ( 14.782eV) - 0.5430147E+00 ( 14.776eV) - 0.5294857E+00 ( 14.408eV) - 0.5146205E+00 ( 14.004eV) - 0.5064580E+00 ( 13.782eV) - 0.4942011E+00 ( 13.448eV) - 0.4724297E+00 ( 12.856eV) - 0.4658737E+00 ( 12.677eV) - 0.4634738E+00 ( 12.612eV) - 0.4329557E+00 ( 11.781eV) - 0.4244172E+00 ( 11.549eV) - 0.4192246E+00 ( 11.408eV) - 0.4017284E+00 ( 10.932eV) - 0.3910873E+00 ( 10.642eV) - 0.3612337E+00 ( 9.830eV) - 0.3547567E+00 ( 9.653eV) - 0.3391865E+00 ( 9.230eV) - 0.3270987E+00 ( 8.901eV) - 0.3208573E+00 ( 8.731eV) - 0.3186356E+00 ( 8.671eV) - 0.3153846E+00 ( 8.582eV) - 0.2984729E+00 ( 8.122eV) - 0.2728904E+00 ( 7.426eV) - 0.2339921E+00 ( 6.367eV) - 0.2101576E+00 ( 5.719eV) - 0.2036490E+00 ( 5.542eV) - 0.1823011E+00 ( 4.961eV) - 0.1819874E+00 ( 4.952eV) - 0.1691682E+00 ( 4.603eV) - 0.1562213E+00 ( 4.251eV) - -0.5644787E-01 ( -1.536eV) - -0.9289835E-01 ( -2.528eV) - -0.1152710E+00 ( -3.137eV) - -0.1295786E+00 ( -3.526eV) - -0.1363775E+00 ( -3.711eV) - -0.1434057E+00 ( -3.902eV) - -0.1736185E+00 ( -4.724eV) - -0.2275557E+00 ( -6.192eV) - -0.2527845E+00 ( -6.879eV) - -0.2835237E+00 ( -7.715eV) - -0.3100781E+00 ( -8.438eV) - -0.3982997E+00 ( -10.838eV) - - Total PSPW energy : -0.2085174306E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00228 0.00190 0.00070 ) - 2 Si ( 0.00228 -0.00190 -0.00070 ) - 3 Si ( 0.00212 -0.00538 -0.00083 ) - 4 Si ( -0.00212 0.00538 0.00083 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00157 -0.00390 -0.00469 ) - 7 Mg ( 0.00157 0.00390 0.00469 ) - 8 O ( 0.00093 -0.00108 0.00316 ) - 9 O ( -0.00093 0.00108 -0.00316 ) - 10 O ( -0.00026 0.00492 -0.00621 ) - 11 O ( 0.00026 -0.00492 0.00621 ) - 12 O ( -0.00138 0.00614 -0.00507 ) - 13 O ( 0.00138 -0.00614 0.00507 ) - 14 O ( -0.00061 0.00870 0.00092 ) - 15 O ( 0.00061 -0.00870 -0.00092 ) - 16 O ( -0.00278 0.00166 0.00158 ) - 17 O ( 0.00278 -0.00166 -0.00158 ) - 18 O ( 0.00290 -0.00317 0.00565 ) - 19 O ( -0.00290 0.00317 -0.00565 ) - 20 H ( 0.00003 0.00049 0.00056 ) - 21 H ( -0.00003 -0.00049 -0.00056 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.269771E-01 - |F|/nion = 0.128463E-02 - max|Fatom|= 0.876691E-02 ( 0.451eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00073 -0.00811 0.00862 ) - ( -0.01568 0.00858 -0.01688 ) - ( 0.01291 -0.01514 0.00283 ) - =================================================== - |S| = 0.33899E-01 - pressure = 0.405E-02 au - = 0.119E+01 Mbar - = 0.119E+03 GPa - = 0.118E+07 atm - - - dE/da = 0.00045 - dE/db = 0.00858 - dE/dc = 0.00036 - dE/dalpha = 0.16763 - dE/dbeta = -0.08706 - dE/dgamma = 0.11218 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223224E+00 - main loop : 0.554620E+01 - epilogue : 0.354989E-01 - total : 0.580492E+01 - cputime/step: 0.138655E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333338E-01 0.833344E-02 - dot products : 0.324687E+00 0.811719E-01 - geodesic : 0.442858E-01 0.110714E-01 - ffm_dgemm : 0.145330E-01 0.363326E-02 - fmf_dgemm : 0.417798E-01 0.104449E-01 - m_diagonalize : 0.254917E-02 0.637293E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142353E-01 0.355881E-02 - local pseudopotentials : 0.455523E-02 0.113881E-02 - non-local pseudopotentials : 0.507095E+00 0.126774E+00 - hartree potentials : 0.567913E-03 0.141978E-03 - ion-ion interaction : 0.124231E+01 0.310578E+00 - structure factors : 0.319359E-01 0.798398E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.494285E-01 0.123571E-01 - queue fft : 0.198067E+00 0.495168E-01 - queue fft (serial) : 0.104355E+00 0.260888E-01 - queue fft (message passing): 0.785758E-01 0.196440E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:00 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 76 -208.51743057 -2.0D-04 0.16763 0.04195 0.00018 0.00050 4272.5 - ok ok - - Forcing step in negative mode 1 eval=-7.7D+01 grad=-7.4D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-6.1D+01 grad= 1.1D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.3D+01 grad=-2.6D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-5.1D+01 grad= 1.8D-01 step=-9.0D-03 - Forcing step in negative mode 5 eval=-6.6D-01 grad= 5.2D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983331659586 48.00000000000000 1.6668340413872329E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.713 0.141 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.394 0.764 9.614 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.715 b= 10.972 c= 9.745 - alpha= 85.505 beta= 98.129 gamma= 88.793 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64146226 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085013356E+03 -0.42380E-04 0.57121E-02 - 20 -0.2085014109E+03 -0.65967E-06 0.19479E-05 - 30 -0.2085014126E+03 -0.30007E-07 0.49046E-07 - 40 -0.2085014127E+03 -0.81853E-09 0.17691E-08 - 50 -0.2085014127E+03 -0.55341E-09 0.24773E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085014127E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2427928935E+02 ( 0.50582E+00/electron) - hartree energy : 0.4592167683E+02 ( 0.95670E+00/electron) - exc-corr energy : -0.5249830485E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2022385770E+03 ( -0.96304E+01/ion) - - kinetic (planewave) : 0.1473940292E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438437199E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3236517073E+01 ( -0.67427E-01/electron) - V_Coul (planewave) : 0.9184335366E+02 ( 0.19134E+01/electron) - V_xc. (planewave) : -0.6787785659E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8352763034E+00 - - orbital energies: - 0.7058082E+00 ( 19.206eV) - 0.6093333E+00 ( 16.581eV) - 0.5794969E+00 ( 15.769eV) - 0.5636075E+00 ( 15.337eV) - 0.5584756E+00 ( 15.197eV) - 0.5460525E+00 ( 14.859eV) - 0.5451635E+00 ( 14.835eV) - 0.5443761E+00 ( 14.813eV) - 0.5319207E+00 ( 14.474eV) - 0.5163075E+00 ( 14.050eV) - 0.5083652E+00 ( 13.833eV) - 0.4938874E+00 ( 13.439eV) - 0.4736573E+00 ( 12.889eV) - 0.4674733E+00 ( 12.721eV) - 0.4634999E+00 ( 12.613eV) - 0.4345283E+00 ( 11.824eV) - 0.4251867E+00 ( 11.570eV) - 0.4218666E+00 ( 11.480eV) - 0.4026996E+00 ( 10.958eV) - 0.3925289E+00 ( 10.681eV) - 0.3625730E+00 ( 9.866eV) - 0.3554219E+00 ( 9.672eV) - 0.3397168E+00 ( 9.244eV) - 0.3290167E+00 ( 8.953eV) - 0.3212295E+00 ( 8.741eV) - 0.3190204E+00 ( 8.681eV) - 0.3169023E+00 ( 8.623eV) - 0.2995258E+00 ( 8.151eV) - 0.2745557E+00 ( 7.471eV) - 0.2351009E+00 ( 6.397eV) - 0.2097949E+00 ( 5.709eV) - 0.2048963E+00 ( 5.576eV) - 0.1830836E+00 ( 4.982eV) - 0.1825516E+00 ( 4.968eV) - 0.1702402E+00 ( 4.633eV) - 0.1576322E+00 ( 4.289eV) - -0.5395026E-01 ( -1.468eV) - -0.9053027E-01 ( -2.463eV) - -0.1144930E+00 ( -3.116eV) - -0.1283919E+00 ( -3.494eV) - -0.1343392E+00 ( -3.656eV) - -0.1436930E+00 ( -3.910eV) - -0.1728939E+00 ( -4.705eV) - -0.2267090E+00 ( -6.169eV) - -0.2522994E+00 ( -6.865eV) - -0.2832939E+00 ( -7.709eV) - -0.3075617E+00 ( -8.369eV) - -0.3976966E+00 ( -10.822eV) - - Total PSPW energy : -0.2085014127E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308222E+01 - main loop : 0.142961E+02 - epilogue : 0.366170E-01 - total : 0.174149E+02 - cputime/step: 0.150485E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115328E+00 0.121398E-02 - dot products : 0.257348E+01 0.270893E-01 - geodesic : 0.260633E+01 0.274351E-01 - ffm_dgemm : 0.498870E+00 0.525126E-02 - fmf_dgemm : 0.205345E+01 0.216153E-01 - m_diagonalize : 0.479534E-01 0.504772E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336590E+00 0.354305E-02 - local pseudopotentials : 0.632048E-03 0.665313E-05 - non-local pseudopotentials : 0.336032E+01 0.353718E-01 - hartree potentials : 0.128915E-01 0.135700E-03 - ion-ion interaction : 0.147790E+01 0.155568E-01 - structure factors : 0.109872E+00 0.115654E-02 - phase factors : 0.629425E-04 0.662553E-06 - masking and packing : 0.481615E+00 0.506963E-02 - queue fft : 0.449431E+01 0.473086E-01 - queue fft (serial) : 0.245137E+01 0.258039E-01 - queue fft (message passing): 0.170032E+01 0.178981E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:17 2011 <<< - Line search: - step= 0.90 grad=-2.3D-03 hess= 2.2D-02 energy= -208.501413 mode=bracket - new step= 0.05 predicted energy= -208.517490 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995624352796 47.99999999999999 4.3756472038580796E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.351 0.720 9.624 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.765 beta= 97.895 gamma= 88.990 - omega= 709.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085174756E+03 -0.39093E-04 0.50965E-02 - 20 -0.2085175448E+03 -0.60008E-06 0.17683E-05 - 30 -0.2085175463E+03 -0.27410E-07 0.44158E-07 - 40 -0.2085175464E+03 -0.60217E-09 0.15964E-08 - 50 -0.2085175464E+03 -0.49120E-09 0.22020E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085175464E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417173779E+02 ( 0.50358E+00/electron) - hartree energy : 0.4593975378E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249139847E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021273196E+03 ( -0.96251E+01/ion) - - kinetic (planewave) : 0.1473847298E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1439760952E+03 ( -0.29995E+01/electron) - V_nl (planewave) : -0.3247216773E+01 ( -0.67650E-01/electron) - V_Coul (planewave) : 0.9187950756E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6786918764E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8359956434E+00 - - orbital energies: - 0.7053173E+00 ( 19.193eV) - 0.6088063E+00 ( 16.567eV) - 0.5784946E+00 ( 15.742eV) - 0.5614470E+00 ( 15.278eV) - 0.5555085E+00 ( 15.116eV) - 0.5452115E+00 ( 14.836eV) - 0.5432988E+00 ( 14.784eV) - 0.5431256E+00 ( 14.779eV) - 0.5296253E+00 ( 14.412eV) - 0.5147196E+00 ( 14.006eV) - 0.5065748E+00 ( 13.785eV) - 0.4941990E+00 ( 13.448eV) - 0.4724853E+00 ( 12.857eV) - 0.4659532E+00 ( 12.679eV) - 0.4634965E+00 ( 12.612eV) - 0.4330387E+00 ( 11.784eV) - 0.4244338E+00 ( 11.550eV) - 0.4193395E+00 ( 11.411eV) - 0.4017813E+00 ( 10.933eV) - 0.3911707E+00 ( 10.644eV) - 0.3613018E+00 ( 9.832eV) - 0.3547744E+00 ( 9.654eV) - 0.3392204E+00 ( 9.231eV) - 0.3272083E+00 ( 8.904eV) - 0.3208627E+00 ( 8.731eV) - 0.3186615E+00 ( 8.671eV) - 0.3154773E+00 ( 8.585eV) - 0.2985351E+00 ( 8.124eV) - 0.2729603E+00 ( 7.428eV) - 0.2340527E+00 ( 6.369eV) - 0.2101387E+00 ( 5.718eV) - 0.2037191E+00 ( 5.544eV) - 0.1823154E+00 ( 4.961eV) - 0.1820542E+00 ( 4.954eV) - 0.1692221E+00 ( 4.605eV) - 0.1563019E+00 ( 4.253eV) - -0.5630285E-01 ( -1.532eV) - -0.9275366E-01 ( -2.524eV) - -0.1152190E+00 ( -3.135eV) - -0.1295005E+00 ( -3.524eV) - -0.1362545E+00 ( -3.708eV) - -0.1434139E+00 ( -3.903eV) - -0.1735694E+00 ( -4.723eV) - -0.2275014E+00 ( -6.191eV) - -0.2527517E+00 ( -6.878eV) - -0.2835059E+00 ( -7.715eV) - -0.3099306E+00 ( -8.434eV) - -0.3982608E+00 ( -10.837eV) - - Total PSPW energy : -0.2085175464E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308496E+01 - main loop : 0.144408E+02 - epilogue : 0.366549E-01 - total : 0.175624E+02 - cputime/step: 0.148874E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117305E+00 0.120933E-02 - dot products : 0.262766E+01 0.270893E-01 - geodesic : 0.257526E+01 0.265491E-01 - ffm_dgemm : 0.498672E+00 0.514094E-02 - fmf_dgemm : 0.201167E+01 0.207389E-01 - m_diagonalize : 0.482812E-01 0.497744E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343410E+00 0.354031E-02 - local pseudopotentials : 0.581026E-03 0.598996E-05 - non-local pseudopotentials : 0.338065E+01 0.348520E-01 - hartree potentials : 0.132914E-01 0.137024E-03 - ion-ion interaction : 0.147841E+01 0.152414E-01 - structure factors : 0.111871E+00 0.115331E-02 - phase factors : 0.610352E-04 0.629228E-06 - masking and packing : 0.485911E+00 0.500939E-02 - queue fft : 0.459498E+01 0.473709E-01 - queue fft (serial) : 0.249281E+01 0.256991E-01 - queue fft (message passing): 0.174221E+01 0.179609E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:35 2011 <<< - - -------- - Step 77 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99014411 5.50317236 3.05276398 - 2 Si 14.0000 4.37903315 6.30098564 6.57087362 - 3 Si 14.0000 1.98036539 10.00239792 3.33597646 - 4 Si 14.0000 3.38881187 1.80176008 6.28766114 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25635613 9.14794126 8.74266512 - 7 Mg 12.0000 4.11282113 2.65621674 0.88097248 - 8 O 8.0000 0.10992136 8.30687770 1.64585024 - 9 O 8.0000 5.25925590 3.49728030 7.97778735 - 10 O 8.0000 3.49535318 7.25719207 3.45480443 - 11 O 8.0000 1.87382408 4.54696593 6.16883317 - 12 O 8.0000 0.61031448 5.82077269 9.56469584 - 13 O 8.0000 4.75886278 5.98338531 0.05894176 - 14 O 8.0000 1.27303965 2.10719243 2.34112017 - 15 O 8.0000 4.09613761 9.69696557 7.28251743 - 16 O 8.0000 4.61464166 11.30894851 3.58209872 - 17 O 8.0000 0.75453560 0.49520950 6.04153888 - 18 O 8.0000 0.13336873 7.71494636 5.62333717 - 19 O 8.0000 5.23580853 4.08921164 4.00030043 - 20 H 1.0000 5.58058604 9.26714116 4.86225577 - 21 H 1.0000 -0.21140878 2.53701685 4.76138182 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.351 0.720 9.624 > - a= 6.722 b= 10.966 c= 9.745 - alpha= 85.765 beta= 97.895 gamma= 88.990 - omega= 709.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:35 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.351 0.720 9.624 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.765 beta= 97.895 gamma= 88.990 - omega= 709.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085175464E+03 -0.19985E-09 0.19441E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085175464E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417173820E+02 ( 0.50358E+00/electron) - hartree energy : 0.4593975421E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249139851E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021273196E+03 ( -0.96251E+01/ion) - - kinetic (planewave) : 0.1473847299E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1439760954E+03 ( -0.29995E+01/electron) - V_nl (planewave) : -0.3247217078E+01 ( -0.67650E-01/electron) - V_Coul (planewave) : 0.9187950842E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6786918770E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8359956407E+00 - - orbital energies: - 0.7053173E+00 ( 19.193eV) - 0.6088063E+00 ( 16.567eV) - 0.5784946E+00 ( 15.742eV) - 0.5614470E+00 ( 15.278eV) - 0.5555085E+00 ( 15.116eV) - 0.5452115E+00 ( 14.836eV) - 0.5432988E+00 ( 14.784eV) - 0.5431257E+00 ( 14.779eV) - 0.5296253E+00 ( 14.412eV) - 0.5147197E+00 ( 14.006eV) - 0.5065748E+00 ( 13.785eV) - 0.4941990E+00 ( 13.448eV) - 0.4724853E+00 ( 12.857eV) - 0.4659532E+00 ( 12.679eV) - 0.4634965E+00 ( 12.612eV) - 0.4330387E+00 ( 11.784eV) - 0.4244338E+00 ( 11.550eV) - 0.4193395E+00 ( 11.411eV) - 0.4017813E+00 ( 10.933eV) - 0.3911707E+00 ( 10.644eV) - 0.3613018E+00 ( 9.832eV) - 0.3547744E+00 ( 9.654eV) - 0.3392204E+00 ( 9.231eV) - 0.3272083E+00 ( 8.904eV) - 0.3208628E+00 ( 8.731eV) - 0.3186615E+00 ( 8.671eV) - 0.3154773E+00 ( 8.585eV) - 0.2985351E+00 ( 8.124eV) - 0.2729604E+00 ( 7.428eV) - 0.2340527E+00 ( 6.369eV) - 0.2101387E+00 ( 5.718eV) - 0.2037191E+00 ( 5.544eV) - 0.1823154E+00 ( 4.961eV) - 0.1820542E+00 ( 4.954eV) - 0.1692221E+00 ( 4.605eV) - 0.1563019E+00 ( 4.253eV) - -0.5630286E-01 ( -1.532eV) - -0.9275365E-01 ( -2.524eV) - -0.1152190E+00 ( -3.135eV) - -0.1295005E+00 ( -3.524eV) - -0.1362545E+00 ( -3.708eV) - -0.1434139E+00 ( -3.903eV) - -0.1735694E+00 ( -4.723eV) - -0.2275014E+00 ( -6.191eV) - -0.2527516E+00 ( -6.878eV) - -0.2835058E+00 ( -7.715eV) - -0.3099306E+00 ( -8.434eV) - -0.3982608E+00 ( -10.837eV) - - Total PSPW energy : -0.2085175464E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00225 0.00177 0.00056 ) - 2 Si ( 0.00225 -0.00177 -0.00056 ) - 3 Si ( 0.00210 -0.00531 -0.00065 ) - 4 Si ( -0.00210 0.00531 0.00065 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00145 -0.00384 -0.00464 ) - 7 Mg ( 0.00145 0.00384 0.00464 ) - 8 O ( 0.00087 -0.00103 0.00319 ) - 9 O ( -0.00087 0.00103 -0.00319 ) - 10 O ( -0.00029 0.00487 -0.00602 ) - 11 O ( 0.00029 -0.00487 0.00602 ) - 12 O ( -0.00135 0.00647 -0.00492 ) - 13 O ( 0.00135 -0.00647 0.00492 ) - 14 O ( -0.00065 0.00864 0.00076 ) - 15 O ( 0.00065 -0.00864 -0.00076 ) - 16 O ( -0.00264 0.00149 0.00171 ) - 17 O ( 0.00264 -0.00149 -0.00171 ) - 18 O ( 0.00280 -0.00304 0.00586 ) - 19 O ( -0.00280 0.00304 -0.00586 ) - 20 H ( 0.00009 0.00052 0.00052 ) - 21 H ( -0.00009 -0.00052 -0.00052 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.268110E-01 - |F|/nion = 0.127671E-02 - max|Fatom|= 0.869628E-02 ( 0.447eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00057 -0.00774 0.00816 ) - ( -0.01502 0.00844 -0.01633 ) - ( 0.01221 -0.01463 0.00261 ) - =================================================== - |S| = 0.32567E-01 - pressure = 0.388E-02 au - = 0.114E+01 Mbar - = 0.114E+03 GPa - = 0.113E+07 atm - - - dE/da = 0.00031 - dE/db = 0.00844 - dE/dc = 0.00024 - dE/dalpha = 0.16203 - dE/dbeta = -0.08235 - dE/dgamma = 0.10739 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220832E+00 - main loop : 0.554261E+01 - epilogue : 0.389931E-01 - total : 0.580243E+01 - cputime/step: 0.138565E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346994E-01 0.867486E-02 - dot products : 0.319705E+00 0.799263E-01 - geodesic : 0.422442E-01 0.105610E-01 - ffm_dgemm : 0.133982E-01 0.334954E-02 - fmf_dgemm : 0.391052E-01 0.977629E-02 - m_diagonalize : 0.235677E-02 0.589192E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141306E-01 0.353265E-02 - local pseudopotentials : 0.487304E-02 0.121826E-02 - non-local pseudopotentials : 0.529016E+00 0.132254E+00 - hartree potentials : 0.596285E-03 0.149071E-03 - ion-ion interaction : 0.124086E+01 0.310216E+00 - structure factors : 0.319254E-01 0.798136E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.463197E-01 0.115799E-01 - queue fft : 0.184584E+00 0.461461E-01 - queue fft (serial) : 0.101799E+00 0.254497E-01 - queue fft (message passing): 0.679615E-01 0.169904E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:41 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 77 -208.51754638 -1.2D-04 0.16203 0.04117 0.00010 0.00042 4313.3 - ok ok - - Forcing step in negative mode 1 eval=-5.1D+01 grad=-4.5D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-4.7D+01 grad= 1.1D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-3.4D+01 grad= 1.7D-01 step=-9.0D-03 - Forcing step in negative mode 4 eval=-3.0D+01 grad=-5.0D-02 step= 9.0D-03 - Forcing step in negative mode 5 eval=-6.5D-01 grad= 5.2D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964219872542 47.99999999999999 3.5780127458195921E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.164 0.000 > - a2=< 0.000 10.971 0.000 > - a3=< -1.464 0.804 9.600 > - reciprocal: b1=< 0.936 0.000 0.143 > - b2=< -0.014 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.971 c= 9.745 - alpha= 85.265 beta= 98.519 gamma= 88.597 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64182386 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084993293E+03 -0.58953E-04 0.41681E-02 - 20 -0.2084994316E+03 -0.99445E-06 0.27425E-05 - 30 -0.2084994342E+03 -0.44877E-07 0.71640E-07 - 40 -0.2084994343E+03 -0.11033E-08 0.20616E-08 - 50 -0.2084994343E+03 -0.75833E-09 0.31249E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084994343E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2435925024E+02 ( 0.50748E+00/electron) - hartree energy : 0.4587742000E+02 ( 0.95578E+00/electron) - exc-corr energy : -0.5251704211E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2023660816E+03 ( -0.96365E+01/ion) - - kinetic (planewave) : 0.1474871406E+03 ( 0.30726E+01/electron) - V_local (planewave) : -0.1437208452E+03 ( -0.29942E+01/electron) - V_nl (planewave) : -0.3260025929E+01 ( -0.67917E-01/electron) - V_Coul (planewave) : 0.9175484000E+02 ( 0.19116E+01/electron) - V_xc. (planewave) : -0.6790185922E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8348381415E+00 - - orbital energies: - 0.7066105E+00 ( 19.228eV) - 0.6110289E+00 ( 16.627eV) - 0.5804153E+00 ( 15.794eV) - 0.5653185E+00 ( 15.383eV) - 0.5603307E+00 ( 15.247eV) - 0.5466602E+00 ( 14.875eV) - 0.5459396E+00 ( 14.856eV) - 0.5446451E+00 ( 14.821eV) - 0.5332089E+00 ( 14.509eV) - 0.5185155E+00 ( 14.110eV) - 0.5085285E+00 ( 13.838eV) - 0.4942671E+00 ( 13.450eV) - 0.4733315E+00 ( 12.880eV) - 0.4681550E+00 ( 12.739eV) - 0.4643064E+00 ( 12.635eV) - 0.4353618E+00 ( 11.847eV) - 0.4263634E+00 ( 11.602eV) - 0.4233469E+00 ( 11.520eV) - 0.4036642E+00 ( 10.984eV) - 0.3931152E+00 ( 10.697eV) - 0.3641478E+00 ( 9.909eV) - 0.3553443E+00 ( 9.669eV) - 0.3418378E+00 ( 9.302eV) - 0.3302991E+00 ( 8.988eV) - 0.3213803E+00 ( 8.745eV) - 0.3195723E+00 ( 8.696eV) - 0.3184353E+00 ( 8.665eV) - 0.3000801E+00 ( 8.166eV) - 0.2759973E+00 ( 7.510eV) - 0.2352419E+00 ( 6.401eV) - 0.2103759E+00 ( 5.725eV) - 0.2057869E+00 ( 5.600eV) - 0.1849656E+00 ( 5.033eV) - 0.1836244E+00 ( 4.997eV) - 0.1697212E+00 ( 4.618eV) - 0.1574496E+00 ( 4.284eV) - -0.5404912E-01 ( -1.471eV) - -0.8978172E-01 ( -2.443eV) - -0.1138507E+00 ( -3.098eV) - -0.1268418E+00 ( -3.452eV) - -0.1331535E+00 ( -3.623eV) - -0.1429740E+00 ( -3.891eV) - -0.1724945E+00 ( -4.694eV) - -0.2255857E+00 ( -6.139eV) - -0.2516360E+00 ( -6.847eV) - -0.2826337E+00 ( -7.691eV) - -0.3074204E+00 ( -8.365eV) - -0.3973272E+00 ( -10.812eV) - - Total PSPW energy : -0.2084994343E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309159E+01 - main loop : 0.144622E+02 - epilogue : 0.355849E-01 - total : 0.175894E+02 - cputime/step: 0.150648E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117021E+00 0.121897E-02 - dot products : 0.262840E+01 0.273792E-01 - geodesic : 0.265404E+01 0.276463E-01 - ffm_dgemm : 0.494771E+00 0.515387E-02 - fmf_dgemm : 0.205785E+01 0.214359E-01 - m_diagonalize : 0.478373E-01 0.498305E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339870E+00 0.354031E-02 - local pseudopotentials : 0.616074E-03 0.641743E-05 - non-local pseudopotentials : 0.342211E+01 0.356470E-01 - hartree potentials : 0.132151E-01 0.137657E-03 - ion-ion interaction : 0.147853E+01 0.154013E-01 - structure factors : 0.111432E+00 0.116075E-02 - phase factors : 0.677109E-04 0.705322E-06 - masking and packing : 0.484721E+00 0.504918E-02 - queue fft : 0.453599E+01 0.472499E-01 - queue fft (serial) : 0.247475E+01 0.257786E-01 - queue fft (message passing): 0.171608E+01 0.178758E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:58 2011 <<< - Line search: - step= 0.90 grad=-3.7D-03 hess= 2.6D-02 energy= -208.499434 mode=bracket - new step= 0.07 predicted energy= -208.517676 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979007277634 48.00000000000000 2.0992722365775762E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.360 0.726 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.726 beta= 97.944 gamma= 88.959 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64188535 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085158514E+03 -0.50994E-04 0.36300E-02 - 20 -0.2085159403E+03 -0.83927E-06 0.23540E-05 - 30 -0.2085159424E+03 -0.36642E-07 0.56023E-07 - 40 -0.2085159425E+03 -0.79288E-09 0.17542E-08 - 50 -0.2085159425E+03 -0.62809E-09 0.24564E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159425E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418562664E+02 ( 0.50387E+00/electron) - hartree energy : 0.4593448632E+02 ( 0.95697E+00/electron) - exc-corr energy : -0.5249314850E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021453478E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473897623E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439555383E+03 ( -0.29991E+01/electron) - V_nl (planewave) : -0.3246156524E+01 ( -0.67628E-01/electron) - V_Coul (planewave) : 0.9186897265E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787141349E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359070110E+00 - - orbital energies: - 0.7054057E+00 ( 19.195eV) - 0.6089851E+00 ( 16.571eV) - 0.5786431E+00 ( 15.746eV) - 0.5616722E+00 ( 15.284eV) - 0.5556822E+00 ( 15.121eV) - 0.5453910E+00 ( 14.841eV) - 0.5434097E+00 ( 14.787eV) - 0.5432954E+00 ( 14.784eV) - 0.5298966E+00 ( 14.419eV) - 0.5150362E+00 ( 14.015eV) - 0.5067134E+00 ( 13.788eV) - 0.4942287E+00 ( 13.449eV) - 0.4726879E+00 ( 12.863eV) - 0.4660987E+00 ( 12.683eV) - 0.4635942E+00 ( 12.615eV) - 0.4331947E+00 ( 11.788eV) - 0.4245480E+00 ( 11.553eV) - 0.4196062E+00 ( 11.418eV) - 0.4019268E+00 ( 10.937eV) - 0.3913220E+00 ( 10.648eV) - 0.3614807E+00 ( 9.836eV) - 0.3547597E+00 ( 9.654eV) - 0.3394349E+00 ( 9.237eV) - 0.3274319E+00 ( 8.910eV) - 0.3209080E+00 ( 8.732eV) - 0.3187344E+00 ( 8.673eV) - 0.3156944E+00 ( 8.591eV) - 0.2986579E+00 ( 8.127eV) - 0.2731441E+00 ( 7.433eV) - 0.2341436E+00 ( 6.371eV) - 0.2101965E+00 ( 5.720eV) - 0.2038701E+00 ( 5.548eV) - 0.1824640E+00 ( 4.965eV) - 0.1822696E+00 ( 4.960eV) - 0.1692726E+00 ( 4.606eV) - 0.1564514E+00 ( 4.257eV) - -0.5612556E-01 ( -1.527eV) - -0.9252170E-01 ( -2.518eV) - -0.1151383E+00 ( -3.133eV) - -0.1292956E+00 ( -3.518eV) - -0.1360392E+00 ( -3.702eV) - -0.1433910E+00 ( -3.902eV) - -0.1735014E+00 ( -4.721eV) - -0.2273683E+00 ( -6.187eV) - -0.2526732E+00 ( -6.876eV) - -0.2834466E+00 ( -7.713eV) - -0.3097417E+00 ( -8.429eV) - -0.3981958E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159425E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308387E+01 - main loop : 0.139522E+02 - epilogue : 0.390370E-01 - total : 0.170751E+02 - cputime/step: 0.148427E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114217E+00 0.121507E-02 - dot products : 0.256138E+01 0.272488E-01 - geodesic : 0.252191E+01 0.268289E-01 - ffm_dgemm : 0.496652E+00 0.528354E-02 - fmf_dgemm : 0.194917E+01 0.207359E-01 - m_diagonalize : 0.480213E-01 0.510865E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332633E+00 0.353864E-02 - local pseudopotentials : 0.562906E-03 0.598836E-05 - non-local pseudopotentials : 0.319867E+01 0.340284E-01 - hartree potentials : 0.125668E-01 0.133689E-03 - ion-ion interaction : 0.147779E+01 0.157212E-01 - structure factors : 0.108198E+00 0.115104E-02 - phase factors : 0.588894E-04 0.626483E-06 - masking and packing : 0.475471E+00 0.505820E-02 - queue fft : 0.439033E+01 0.467057E-01 - queue fft (serial) : 0.239654E+01 0.254951E-01 - queue fft (message passing): 0.165543E+01 0.176110E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:03:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.354 0.721 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.755 beta= 97.908 gamma= 88.982 - omega= 709.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189204 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085176097E+03 -0.24965E-06 0.15910E-04 - 20 -0.2085176101E+03 -0.38390E-08 0.10875E-07 - 30 -0.2085176101E+03 -0.86281E-09 0.16297E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085176101E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417516624E+02 ( 0.50365E+00/electron) - hartree energy : 0.4593890086E+02 ( 0.95706E+00/electron) - exc-corr energy : -0.5249194201E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021318185E+03 ( -0.96253E+01/ion) - - kinetic (planewave) : 0.1473875050E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439723110E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247944527E+01 ( -0.67666E-01/electron) - V_Coul (planewave) : 0.9187780172E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786988504E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359754700E+00 - - orbital energies: - 0.7053404E+00 ( 19.193eV) - 0.6088491E+00 ( 16.568eV) - 0.5785288E+00 ( 15.743eV) - 0.5615025E+00 ( 15.279eV) - 0.5555559E+00 ( 15.118eV) - 0.5452464E+00 ( 14.837eV) - 0.5433249E+00 ( 14.785eV) - 0.5431723E+00 ( 14.781eV) - 0.5296973E+00 ( 14.414eV) - 0.5147922E+00 ( 14.008eV) - 0.5066134E+00 ( 13.786eV) - 0.4942089E+00 ( 13.448eV) - 0.4725000E+00 ( 12.857eV) - 0.4659897E+00 ( 12.680eV) - 0.4635226E+00 ( 12.613eV) - 0.4330795E+00 ( 11.785eV) - 0.4244597E+00 ( 11.550eV) - 0.4194011E+00 ( 11.413eV) - 0.4018080E+00 ( 10.934eV) - 0.3912057E+00 ( 10.645eV) - 0.3613506E+00 ( 9.833eV) - 0.3547744E+00 ( 9.654eV) - 0.3392746E+00 ( 9.232eV) - 0.3272677E+00 ( 8.905eV) - 0.3208619E+00 ( 8.731eV) - 0.3186809E+00 ( 8.672eV) - 0.3155345E+00 ( 8.586eV) - 0.2985678E+00 ( 8.125eV) - 0.2730070E+00 ( 7.429eV) - 0.2340753E+00 ( 6.370eV) - 0.2101503E+00 ( 5.719eV) - 0.2037582E+00 ( 5.545eV) - 0.1823412E+00 ( 4.962eV) - 0.1821101E+00 ( 4.956eV) - 0.1692282E+00 ( 4.605eV) - 0.1563302E+00 ( 4.254eV) - -0.5625407E-01 ( -1.531eV) - -0.9269281E-01 ( -2.522eV) - -0.1151911E+00 ( -3.135eV) - -0.1294451E+00 ( -3.522eV) - -0.1361943E+00 ( -3.706eV) - -0.1434041E+00 ( -3.902eV) - -0.1735477E+00 ( -4.723eV) - -0.2274640E+00 ( -6.190eV) - -0.2527275E+00 ( -6.877eV) - -0.2834882E+00 ( -7.714eV) - -0.3098782E+00 ( -8.432eV) - -0.3982408E+00 ( -10.837eV) - - Total PSPW energy : -0.2085176101E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307172E+01 - main loop : 0.872046E+01 - epilogue : 0.388551E-01 - total : 0.118310E+02 - cputime/step: 0.150353E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.730784E-01 0.125997E-02 - dot products : 0.153974E+01 0.265473E-01 - geodesic : 0.163135E+01 0.281266E-01 - ffm_dgemm : 0.318016E+00 0.548303E-02 - fmf_dgemm : 0.123945E+01 0.213699E-01 - m_diagonalize : 0.305338E-01 0.526445E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205971E+00 0.355123E-02 - local pseudopotentials : 0.540018E-03 0.931066E-05 - non-local pseudopotentials : 0.187323E+01 0.322971E-01 - hartree potentials : 0.742960E-02 0.128097E-03 - ion-ion interaction : 0.888289E+00 0.153153E-01 - structure factors : 0.638106E-01 0.110018E-02 - phase factors : 0.579357E-04 0.998892E-06 - masking and packing : 0.326821E+00 0.563484E-02 - queue fft : 0.286281E+01 0.493588E-01 - queue fft (serial) : 0.152518E+01 0.262961E-01 - queue fft (message passing): 0.111520E+01 0.192276E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:03:27 2011 <<< -warning: line search wanted E= -208.517676 found E= -208.515942 Backtracked to alpha= 0.02 + >>> JOB COMPLETED AT Thu Apr 7 08:36:55 2011 <<< +warning: line search wanted E= -208.527479 found E= -208.524378 Backtracked to alpha= 0.02 -------- Step 78 @@ -96425,44 +105873,44 @@ warning: line search wanted E= -208.517676 found E= -208.515942 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98929774 5.50403339 3.05268520 - 2 Si 14.0000 4.37753824 6.30275194 6.57052429 - 3 Si 14.0000 1.97958252 10.00327004 3.33582274 - 4 Si 14.0000 3.38725346 1.80351529 6.28738674 + 1 Si 14.0000 0.99373245 5.47771515 3.02671601 + 2 Si 14.0000 4.39219611 6.28449491 6.60208535 + 3 Si 14.0000 1.98098920 10.00084961 3.34659813 + 4 Si 14.0000 3.40493935 1.76136045 6.28220323 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25420250 9.14973315 8.74214088 - 7 Mg 12.0000 4.11263348 2.65705218 0.88106860 - 8 O 8.0000 0.10954119 8.30726060 1.64572001 - 9 O 8.0000 5.25729479 3.49952473 7.97748948 - 10 O 8.0000 3.49455880 7.25832826 3.45449528 - 11 O 8.0000 1.87227719 4.54845707 6.16871420 - 12 O 8.0000 0.60806863 5.82266787 9.56425057 - 13 O 8.0000 4.75876735 5.98411746 0.05895891 - 14 O 8.0000 1.27248049 2.10790473 2.34109723 - 15 O 8.0000 4.09435549 9.69888060 7.28211225 - 16 O 8.0000 4.61365117 11.31034574 3.58190658 - 17 O 8.0000 0.75318481 0.49643959 6.04130290 - 18 O 8.0000 0.13213256 7.71610472 5.62297484 - 19 O 8.0000 5.23470342 4.09068061 4.00023464 - 20 H 1.0000 5.57916456 9.26902660 4.86201505 - 21 H 1.0000 -0.21232858 2.53775873 4.76119443 + 6 Mg 12.0000 1.29198017 9.12800932 8.76225727 + 7 Mg 12.0000 4.09394838 2.63420074 0.86654409 + 8 O 8.0000 0.10853193 8.30378814 1.66698990 + 9 O 8.0000 5.27739662 3.45842192 7.96181146 + 10 O 8.0000 3.45981300 7.24744384 3.50068650 + 11 O 8.0000 1.92611555 4.51476622 6.12811486 + 12 O 8.0000 0.63437630 5.80444850 9.55591937 + 13 O 8.0000 4.75155226 5.95776156 0.07288199 + 14 O 8.0000 1.28071550 2.09577894 2.34452284 + 15 O 8.0000 4.10521305 9.66643112 7.28427852 + 16 O 8.0000 4.61458197 11.30347514 3.59031330 + 17 O 8.0000 0.77134658 0.45873492 6.03848806 + 18 O 8.0000 0.16207071 7.68469172 5.66367145 + 19 O 8.0000 5.22385784 4.07751834 3.96512991 + 20 H 1.0000 5.63155328 9.18258143 4.87519451 + 21 H 1.0000 -0.24562472 2.57962863 4.75360685 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.720 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.354 0.721 9.623 > - a= 6.722 b= 10.966 c= 9.745 - alpha= 85.755 beta= 97.908 gamma= 88.982 - omega= 709.2 + a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.687 9.629 > + a= 6.719 b= 10.969 c= 9.745 + alpha= 85.958 beta= 97.789 gamma= 89.091 + omega= 709.5 reciprocal lattice vectors in a.u. - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -96502,7 +105950,7 @@ warning: line search wanted E= -208.517676 found E= -208.515942 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:36:55 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -96562,20 +106010,20 @@ warning: line search wanted E= -208.517676 found E= -208.515942 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.720 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.354 0.721 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.687 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.966 c= 9.745 - alpha= 85.755 beta= 97.908 gamma= 88.982 - omega= 709.2 + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.958 beta= 97.789 gamma= 89.091 + omega= 709.5 - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189204 + madelung= 1.64132724 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -96590,82 +106038,82 @@ warning: line search wanted E= -208.517676 found E= -208.515942 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:36:55 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085176101E+03 -0.37565E-09 0.39956E-12 + 10 -0.2085271633E+03 -0.35045E-09 0.35188E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:36:56 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085176101E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417516621E+02 ( 0.50365E+00/electron) - hartree energy : 0.4593890085E+02 ( 0.95706E+00/electron) - exc-corr energy : -0.5249194206E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021318185E+03 ( -0.96253E+01/ion) + total energy : -0.2085271633E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409597502E+02 ( 0.50200E+00/electron) + hartree energy : 0.4610858899E+02 ( 0.96060E+00/electron) + exc-corr energy : -0.5250391450E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018966685E+03 ( -0.96141E+01/ion) - kinetic (planewave) : 0.1473875062E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439723101E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247946490E+01 ( -0.67666E-01/electron) - V_Coul (planewave) : 0.9187780170E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6786988510E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359754715E+00 + kinetic (planewave) : 0.1474802893E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444267635E+03 ( -0.30089E+01/electron) + V_nl (planewave) : -0.3288695069E+01 ( -0.68514E-01/electron) + V_Coul (planewave) : 0.9221717799E+02 ( 0.19212E+01/electron) + V_xc. (planewave) : -0.6788603371E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366156241E+00 orbital energies: - 0.7053405E+00 ( 19.193eV) - 0.6088491E+00 ( 16.568eV) - 0.5785288E+00 ( 15.743eV) - 0.5615025E+00 ( 15.279eV) - 0.5555559E+00 ( 15.118eV) - 0.5452464E+00 ( 14.837eV) - 0.5433249E+00 ( 14.785eV) - 0.5431723E+00 ( 14.781eV) - 0.5296973E+00 ( 14.414eV) - 0.5147922E+00 ( 14.008eV) - 0.5066134E+00 ( 13.786eV) - 0.4942089E+00 ( 13.448eV) - 0.4725000E+00 ( 12.857eV) - 0.4659897E+00 ( 12.680eV) - 0.4635226E+00 ( 12.613eV) - 0.4330795E+00 ( 11.785eV) - 0.4244597E+00 ( 11.550eV) - 0.4194011E+00 ( 11.413eV) - 0.4018080E+00 ( 10.934eV) - 0.3912057E+00 ( 10.645eV) - 0.3613506E+00 ( 9.833eV) - 0.3547744E+00 ( 9.654eV) - 0.3392746E+00 ( 9.232eV) - 0.3272677E+00 ( 8.905eV) - 0.3208619E+00 ( 8.731eV) - 0.3186809E+00 ( 8.672eV) - 0.3155345E+00 ( 8.586eV) - 0.2985678E+00 ( 8.125eV) - 0.2730070E+00 ( 7.429eV) - 0.2340753E+00 ( 6.370eV) - 0.2101503E+00 ( 5.719eV) - 0.2037582E+00 ( 5.545eV) - 0.1823412E+00 ( 4.962eV) - 0.1821100E+00 ( 4.956eV) - 0.1692282E+00 ( 4.605eV) - 0.1563302E+00 ( 4.254eV) - -0.5625407E-01 ( -1.531eV) - -0.9269280E-01 ( -2.522eV) - -0.1151911E+00 ( -3.135eV) - -0.1294451E+00 ( -3.522eV) - -0.1361943E+00 ( -3.706eV) - -0.1434041E+00 ( -3.902eV) - -0.1735477E+00 ( -4.723eV) - -0.2274640E+00 ( -6.190eV) - -0.2527275E+00 ( -6.877eV) - -0.2834882E+00 ( -7.714eV) - -0.3098782E+00 ( -8.432eV) - -0.3982409E+00 ( -10.837eV) + 0.7046345E+00 ( 19.174eV) + 0.6120018E+00 ( 16.654eV) + 0.5773531E+00 ( 15.711eV) + 0.5621411E+00 ( 15.297eV) + 0.5562627E+00 ( 15.137eV) + 0.5466716E+00 ( 14.876eV) + 0.5413111E+00 ( 14.730eV) + 0.5412753E+00 ( 14.729eV) + 0.5273620E+00 ( 14.350eV) + 0.5132736E+00 ( 13.967eV) + 0.5050875E+00 ( 13.744eV) + 0.4961133E+00 ( 13.500eV) + 0.4712993E+00 ( 12.825eV) + 0.4640818E+00 ( 12.628eV) + 0.4625963E+00 ( 12.588eV) + 0.4293885E+00 ( 11.684eV) + 0.4253302E+00 ( 11.574eV) + 0.4177212E+00 ( 11.367eV) + 0.4015704E+00 ( 10.927eV) + 0.3873809E+00 ( 10.541eV) + 0.3596344E+00 ( 9.786eV) + 0.3532575E+00 ( 9.613eV) + 0.3403121E+00 ( 9.260eV) + 0.3261973E+00 ( 8.876eV) + 0.3206023E+00 ( 8.724eV) + 0.3195473E+00 ( 8.695eV) + 0.3149695E+00 ( 8.571eV) + 0.2981325E+00 ( 8.113eV) + 0.2723359E+00 ( 7.411eV) + 0.2337898E+00 ( 6.362eV) + 0.2117340E+00 ( 5.762eV) + 0.2023518E+00 ( 5.506eV) + 0.1847611E+00 ( 5.028eV) + 0.1812214E+00 ( 4.931eV) + 0.1654378E+00 ( 4.502eV) + 0.1516431E+00 ( 4.126eV) + -0.5952470E-01 ( -1.620eV) + -0.9380509E-01 ( -2.553eV) + -0.1139914E+00 ( -3.102eV) + -0.1279997E+00 ( -3.483eV) + -0.1375371E+00 ( -3.743eV) + -0.1423625E+00 ( -3.874eV) + -0.1754479E+00 ( -4.774eV) + -0.2285734E+00 ( -6.220eV) + -0.2529840E+00 ( -6.884eV) + -0.2840802E+00 ( -7.730eV) + -0.3148703E+00 ( -8.568eV) + -0.3996202E+00 ( -10.874eV) - Total PSPW energy : -0.2085176101E+03 + Total PSPW energy : -0.2085271633E+03 === Spin Contamination === @@ -96701,32 +106149,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00229 0.00171 0.00053 ) - 2 Si ( 0.00229 -0.00171 -0.00053 ) - 3 Si ( 0.00213 -0.00527 -0.00050 ) - 4 Si ( -0.00213 0.00527 0.00050 ) + 1 Si ( -0.00195 0.00220 0.00576 ) + 2 Si ( 0.00195 -0.00220 -0.00576 ) + 3 Si ( 0.00241 -0.00614 -0.00289 ) + 4 Si ( -0.00241 0.00614 0.00289 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00142 -0.00378 -0.00462 ) - 7 Mg ( 0.00142 0.00378 0.00462 ) - 8 O ( 0.00079 -0.00103 0.00315 ) - 9 O ( -0.00079 0.00103 -0.00315 ) - 10 O ( -0.00031 0.00485 -0.00601 ) - 11 O ( 0.00031 -0.00485 0.00601 ) - 12 O ( -0.00135 0.00657 -0.00487 ) - 13 O ( 0.00135 -0.00657 0.00487 ) - 14 O ( -0.00068 0.00868 0.00069 ) - 15 O ( 0.00068 -0.00868 -0.00069 ) - 16 O ( -0.00264 0.00144 0.00172 ) - 17 O ( 0.00264 -0.00144 -0.00172 ) - 18 O ( 0.00277 -0.00300 0.00591 ) - 19 O ( -0.00277 0.00300 -0.00591 ) - 20 H ( 0.00012 0.00056 0.00049 ) - 21 H ( -0.00012 -0.00056 -0.00049 ) + 6 Mg ( -0.00456 -0.00265 -0.00095 ) + 7 Mg ( 0.00456 0.00265 0.00095 ) + 8 O ( 0.00048 0.00773 -0.00502 ) + 9 O ( -0.00048 -0.00773 0.00502 ) + 10 O ( 0.00460 0.00674 -0.00416 ) + 11 O ( -0.00460 -0.00674 0.00416 ) + 12 O ( -0.00200 -0.00612 -0.00475 ) + 13 O ( 0.00200 0.00612 0.00475 ) + 14 O ( -0.00253 -0.00033 -0.00267 ) + 15 O ( 0.00253 0.00033 0.00267 ) + 16 O ( 0.00183 -0.01400 0.00452 ) + 17 O ( -0.00183 0.01400 -0.00452 ) + 18 O ( -0.00566 0.00067 -0.00912 ) + 19 O ( 0.00566 -0.00067 0.00912 ) + 20 H ( -0.00186 0.00182 0.00279 ) + 21 H ( 0.00186 -0.00182 -0.00279 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.267942E-01 - |F|/nion = 0.127592E-02 - max|Fatom|= 0.872925E-02 ( 0.449eV/Angstrom) + |F| = 0.379252E-01 + |F|/nion = 0.180596E-02 + max|Fatom|= 0.148292E-01 ( 0.763eV/Angstrom) pseudopotential is not correctly formatted: @@ -96753,23 +106201,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00047 -0.00750 0.00779 ) - ( -0.01462 0.00831 -0.01598 ) - ( 0.01164 -0.01431 0.00239 ) + S = ( -0.00685 -0.00934 0.01384 ) + ( -0.01752 0.00620 -0.01803 ) + ( 0.02021 -0.01614 0.00183 ) =================================================== - |S| = 0.31642E-01 - pressure = 0.373E-02 au - = 0.110E+01 Mbar - = 0.110E+03 GPa - = 0.108E+07 atm + |S| = 0.40850E-01 + pressure = 0.394E-03 au + = 0.116E+00 Mbar + = 0.116E+02 GPa + = 0.114E+06 atm - dE/da = 0.00021 - dE/db = 0.00831 - dE/dc = 0.00010 - dE/dalpha = 0.15844 - dE/dbeta = -0.07845 - dE/dgamma = 0.10436 + dE/da = -0.00712 + dE/db = 0.00620 + dE/dc = -0.00135 + dE/dalpha = 0.17874 + dE/dbeta = -0.13612 + dE/dgamma = 0.12698 output psi filename:/scratch/talc2/talc2.movecs @@ -96778,51 +106226,48 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224366E+00 - main loop : 0.554239E+01 - epilogue : 0.357852E-01 - total : 0.580254E+01 - cputime/step: 0.138560E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.225798E+00 + main loop : 0.555776E+01 + epilogue : 0.370300E-01 + total : 0.582059E+01 + cputime/step: 0.138944E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.330389E-01 0.825971E-02 - dot products : 0.324958E+00 0.812396E-01 - geodesic : 0.441949E-01 0.110487E-01 - ffm_dgemm : 0.142927E-01 0.357318E-02 - fmf_dgemm : 0.413892E-01 0.103473E-01 - m_diagonalize : 0.237608E-02 0.594020E-03 + FFTs : 0.334413E-01 0.836033E-02 + dot products : 0.324449E+00 0.811123E-01 + geodesic : 0.444179E-01 0.111045E-01 + ffm_dgemm : 0.131991E-01 0.329977E-02 + fmf_dgemm : 0.406053E-01 0.101513E-01 + m_diagonalize : 0.236106E-02 0.590265E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141952E-01 0.354880E-02 - local pseudopotentials : 0.423527E-02 0.105882E-02 - non-local pseudopotentials : 0.524085E+00 0.131021E+00 - hartree potentials : 0.596046E-03 0.149012E-03 - ion-ion interaction : 0.124095E+01 0.310237E+00 - structure factors : 0.313637E-01 0.784093E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.484390E-01 0.121098E-01 - queue fft : 0.197252E+00 0.493129E-01 - queue fft (serial) : 0.104104E+00 0.260261E-01 - queue fft (message passing): 0.780108E-01 0.195027E-01 + exchange correlation : 0.141459E-01 0.353646E-02 + local pseudopotentials : 0.434303E-02 0.108576E-02 + non-local pseudopotentials : 0.527479E+00 0.131870E+00 + hartree potentials : 0.650167E-03 0.162542E-03 + ion-ion interaction : 0.125120E+01 0.312801E+00 + structure factors : 0.309064E-01 0.772661E-02 + phase factors : 0.722408E-04 0.180602E-04 + masking and packing : 0.442066E-01 0.110517E-01 + queue fft : 0.182574E+00 0.456434E-01 + queue fft (serial) : 0.100706E+00 0.251765E-01 + queue fft (message passing): 0.665345E-01 0.166336E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:03:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:37:01 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 78 -208.51761011 -6.4D-05 0.15844 0.04073 0.00004 0.00021 4365.7 +@ 78 -208.52716331 -3.0D-04 0.17874 0.05506 0.00013 0.00045 5325.6 ok ok - Forcing step in negative mode 1 eval=-3.4D+01 grad= 9.0D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-2.9D+01 grad= 1.1D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-2.1D+01 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 4 eval=-1.5D+01 grad=-1.3D-01 step= 9.0D-03 - Forcing step in negative mode 5 eval=-6.5D-01 grad= 6.3D-04 step=-9.0D-03 + Taking step in negative mode 1 eval=-1.6D+01 grad= 1.7D-01 step=-1.1D-02 + Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * * NWPW PSPW Calculation * @@ -96838,7 +106283,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:37:01 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -96868,7 +106313,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964286151627 48.00000000000000 3.5713848372864732E-004 + 47.99958379406122 48.00000000000000 4.1620593877667034E-004 number of processors used: 1 processor grid : 1 x 1 @@ -96925,20 +106370,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.710 0.185 0.000 > - a2=< 0.000 10.957 0.000 > - a3=< -1.416 0.828 9.606 > - reciprocal: b1=< 0.936 0.000 0.138 > - b2=< -0.016 0.573 -0.052 > + lattice: a1=< 6.724 0.117 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.379 0.786 9.615 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.010 0.573 -0.048 > b3=< 0.000 0.000 0.654 > - lattice: a= 6.713 b= 10.957 c= 9.745 - alpha= 85.123 beta= 98.217 gamma= 88.425 - omega= 706.2 + lattice: a= 6.725 b= 10.964 c= 9.745 + alpha= 85.372 beta= 98.050 gamma= 89.006 + omega= 708.8 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228381 + madelung= 1.64263821 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -96953,86 +106398,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:36 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:37:04 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085080266E+03 -0.62702E-04 0.44654E-02 - 20 -0.2085081338E+03 -0.96496E-06 0.27595E-05 - 30 -0.2085081362E+03 -0.39644E-07 0.71853E-07 - 40 -0.2085081363E+03 -0.11459E-08 0.17967E-08 - 50 -0.2085081363E+03 -0.80355E-09 0.32498E-11 + 10 -0.2084980727E+03 -0.96917E-04 0.13342E-01 + 20 -0.2084982354E+03 -0.99608E-06 0.33690E-05 + 30 -0.2084982373E+03 -0.22006E-07 0.45235E-07 + 40 -0.2084982374E+03 -0.93213E-09 0.10735E-08 + 50 -0.2084982374E+03 -0.68390E-09 0.26409E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:50 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:37:19 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085081363E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2440664603E+02 ( 0.50847E+00/electron) - hartree energy : 0.4587241339E+02 ( 0.95568E+00/electron) - exc-corr energy : -0.5252889502E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.2024305279E+03 ( -0.96395E+01/ion) + total energy : -0.2084982374E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2418115358E+02 ( 0.50377E+00/electron) + hartree energy : 0.4596275938E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5249934625E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020965154E+03 ( -0.96236E+01/ion) - kinetic (planewave) : 0.1475650917E+03 ( 0.30743E+01/electron) - V_local (planewave) : -0.1436974249E+03 ( -0.29937E+01/electron) - V_nl (planewave) : -0.3288793563E+01 ( -0.68517E-01/electron) - V_Coul (planewave) : 0.9174482679E+02 ( 0.19114E+01/electron) - V_xc. (planewave) : -0.6791705397E+02 ( -0.14149E+01/electron) - Virial Coefficient : -0.8346042024E+00 + kinetic (planewave) : 0.1474037364E+03 ( 0.30709E+01/electron) + V_local (planewave) : -0.1440300961E+03 ( -0.30006E+01/electron) + V_nl (planewave) : -0.3238775418E+01 ( -0.67474E-01/electron) + V_Coul (planewave) : 0.9192551875E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6787923003E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359529129E+00 orbital energies: - 0.7070012E+00 ( 19.239eV) - 0.6121511E+00 ( 16.658eV) - 0.5810513E+00 ( 15.811eV) - 0.5662484E+00 ( 15.409eV) - 0.5605781E+00 ( 15.254eV) - 0.5473869E+00 ( 14.895eV) - 0.5470937E+00 ( 14.887eV) - 0.5454274E+00 ( 14.842eV) - 0.5329166E+00 ( 14.502eV) - 0.5190656E+00 ( 14.125eV) - 0.5089576E+00 ( 13.850eV) - 0.4954395E+00 ( 13.482eV) - 0.4740274E+00 ( 12.899eV) - 0.4683448E+00 ( 12.744eV) - 0.4650533E+00 ( 12.655eV) - 0.4360158E+00 ( 11.865eV) - 0.4265980E+00 ( 11.608eV) - 0.4239425E+00 ( 11.536eV) - 0.4035322E+00 ( 10.981eV) - 0.3932718E+00 ( 10.702eV) - 0.3641975E+00 ( 9.910eV) - 0.3558692E+00 ( 9.684eV) - 0.3424561E+00 ( 9.319eV) - 0.3305691E+00 ( 8.995eV) - 0.3214836E+00 ( 8.748eV) - 0.3203012E+00 ( 8.716eV) - 0.3183278E+00 ( 8.662eV) - 0.3003630E+00 ( 8.173eV) - 0.2760231E+00 ( 7.511eV) - 0.2357681E+00 ( 6.416eV) - 0.2107273E+00 ( 5.734eV) - 0.2066339E+00 ( 5.623eV) - 0.1853140E+00 ( 5.043eV) - 0.1843107E+00 ( 5.015eV) - 0.1699885E+00 ( 4.626eV) - 0.1580142E+00 ( 4.300eV) - -0.5345950E-01 ( -1.455eV) - -0.8874088E-01 ( -2.415eV) - -0.1125969E+00 ( -3.064eV) - -0.1263834E+00 ( -3.439eV) - -0.1325170E+00 ( -3.606eV) - -0.1427485E+00 ( -3.884eV) - -0.1716975E+00 ( -4.672eV) - -0.2255214E+00 ( -6.137eV) - -0.2512978E+00 ( -6.838eV) - -0.2822575E+00 ( -7.681eV) - -0.3067813E+00 ( -8.348eV) - -0.3971257E+00 ( -10.806eV) + 0.7035820E+00 ( 19.146eV) + 0.6104740E+00 ( 16.612eV) + 0.5769525E+00 ( 15.700eV) + 0.5620786E+00 ( 15.295eV) + 0.5582740E+00 ( 15.192eV) + 0.5454980E+00 ( 14.844eV) + 0.5442669E+00 ( 14.810eV) + 0.5432096E+00 ( 14.782eV) + 0.5302993E+00 ( 14.430eV) + 0.5143959E+00 ( 13.998eV) + 0.5049071E+00 ( 13.739eV) + 0.4953474E+00 ( 13.479eV) + 0.4715657E+00 ( 12.832eV) + 0.4660359E+00 ( 12.682eV) + 0.4639394E+00 ( 12.625eV) + 0.4318521E+00 ( 11.751eV) + 0.4262870E+00 ( 11.600eV) + 0.4203237E+00 ( 11.438eV) + 0.4012188E+00 ( 10.918eV) + 0.3907140E+00 ( 10.632eV) + 0.3620326E+00 ( 9.851eV) + 0.3532685E+00 ( 9.613eV) + 0.3411440E+00 ( 9.283eV) + 0.3265425E+00 ( 8.886eV) + 0.3212499E+00 ( 8.742eV) + 0.3192637E+00 ( 8.688eV) + 0.3162749E+00 ( 8.606eV) + 0.2986023E+00 ( 8.125eV) + 0.2733377E+00 ( 7.438eV) + 0.2337251E+00 ( 6.360eV) + 0.2118199E+00 ( 5.764eV) + 0.2040475E+00 ( 5.552eV) + 0.1835095E+00 ( 4.994eV) + 0.1824977E+00 ( 4.966eV) + 0.1674494E+00 ( 4.557eV) + 0.1546736E+00 ( 4.209eV) + -0.5652656E-01 ( -1.538eV) + -0.9362411E-01 ( -2.548eV) + -0.1145380E+00 ( -3.117eV) + -0.1297189E+00 ( -3.530eV) + -0.1368762E+00 ( -3.725eV) + -0.1428583E+00 ( -3.887eV) + -0.1743568E+00 ( -4.745eV) + -0.2261886E+00 ( -6.155eV) + -0.2531705E+00 ( -6.889eV) + -0.2823752E+00 ( -7.684eV) + -0.3117071E+00 ( -8.482eV) + -0.3981436E+00 ( -10.834eV) - Total PSPW energy : -0.2085081363E+03 + Total PSPW energy : -0.2084982374E+03 === Spin Contamination === @@ -97068,43 +106513,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308370E+01 - main loop : 0.140915E+02 - epilogue : 0.354738E-01 - total : 0.172106E+02 - cputime/step: 0.148331E+00 ( 95 evalulations, 41 linesearches) + prologue : 0.307687E+01 + main loop : 0.155947E+02 + epilogue : 0.381432E-01 + total : 0.187097E+02 + cputime/step: 0.165901E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.114936E+00 0.120986E-02 - dot products : 0.261023E+01 0.274761E-01 - geodesic : 0.253437E+01 0.266776E-01 - ffm_dgemm : 0.497612E+00 0.523802E-02 - fmf_dgemm : 0.194819E+01 0.205073E-01 - m_diagonalize : 0.483415E-01 0.508858E-03 + FFTs : 0.117901E+00 0.125426E-02 + dot products : 0.314285E+01 0.334346E-01 + geodesic : 0.274765E+01 0.292304E-01 + ffm_dgemm : 0.493886E+00 0.525410E-02 + fmf_dgemm : 0.211683E+01 0.225195E-01 + m_diagonalize : 0.491493E-01 0.522865E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336010E+00 0.353695E-02 - local pseudopotentials : 0.560999E-03 0.590525E-05 - non-local pseudopotentials : 0.327440E+01 0.344674E-01 - hartree potentials : 0.128243E-01 0.134993E-03 - ion-ion interaction : 0.147763E+01 0.155540E-01 - structure factors : 0.109522E+00 0.115286E-02 - phase factors : 0.598431E-04 0.629927E-06 - masking and packing : 0.472445E+00 0.497311E-02 - queue fft : 0.442478E+01 0.465767E-01 - queue fft (serial) : 0.241982E+01 0.254717E-01 - queue fft (message passing): 0.166163E+01 0.174908E-01 + exchange correlation : 0.332853E+00 0.354099E-02 + local pseudopotentials : 0.563860E-03 0.599851E-05 + non-local pseudopotentials : 0.416922E+01 0.443534E-01 + hartree potentials : 0.158546E-01 0.168666E-03 + ion-ion interaction : 0.148722E+01 0.158215E-01 + structure factors : 0.120134E+00 0.127803E-02 + phase factors : 0.650883E-04 0.692428E-06 + masking and packing : 0.426997E+00 0.454252E-02 + queue fft : 0.451568E+01 0.480391E-01 + queue fft (serial) : 0.237950E+01 0.253138E-01 + queue fft (message passing): 0.174050E+01 0.185160E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:03:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:37:20 2011 <<< Line search: - step= 1.00 grad=-3.6D-03 hess= 1.3D-02 energy= -208.508136 mode=bracket - new step= 0.14 predicted energy= -208.517855 + step= 0.90 grad=-6.1D-03 hess= 4.2D-02 energy= -208.498237 mode=bracket + new step= 0.07 predicted energy= -208.527382 **************************************************** * * * NWPW PSPW Calculation * @@ -97120,7 +106565,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:37:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -97150,7 +106595,10941 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970143181101 47.99999999999999 2.9856818898821302E-004 + 47.99991369338323 47.99999999999999 8.6306616765341460E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.335 0.695 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.911 beta= 97.810 gamma= 89.084 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142946 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:37:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085238778E+03 -0.86048E-04 0.11362E-01 + 20 -0.2085240230E+03 -0.90986E-06 0.30653E-05 + 30 -0.2085240248E+03 -0.21346E-07 0.41526E-07 + 40 -0.2085240248E+03 -0.10990E-08 0.10787E-08 + 50 -0.2085240248E+03 -0.83517E-09 0.32150E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:37:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085240248E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410229687E+02 ( 0.50213E+00/electron) + hartree energy : 0.4609491280E+02 ( 0.96031E+00/electron) + exc-corr energy : -0.5250318323E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019132347E+03 ( -0.96149E+01/ion) + + kinetic (planewave) : 0.1474687061E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1443904887E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3280737072E+01 ( -0.68349E-01/electron) + V_Coul (planewave) : 0.9218982561E+02 ( 0.19206E+01/electron) + V_xc. (planewave) : -0.6788500906E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365599216E+00 + + orbital energies: + 0.7045565E+00 ( 19.172eV) + 0.6119807E+00 ( 16.653eV) + 0.5773359E+00 ( 15.710eV) + 0.5620633E+00 ( 15.295eV) + 0.5562192E+00 ( 15.136eV) + 0.5466295E+00 ( 14.875eV) + 0.5416063E+00 ( 14.738eV) + 0.5413534E+00 ( 14.731eV) + 0.5275706E+00 ( 14.356eV) + 0.5134239E+00 ( 13.971eV) + 0.5050363E+00 ( 13.743eV) + 0.4961012E+00 ( 13.500eV) + 0.4712352E+00 ( 12.823eV) + 0.4641400E+00 ( 12.630eV) + 0.4627862E+00 ( 12.593eV) + 0.4295166E+00 ( 11.688eV) + 0.4253482E+00 ( 11.574eV) + 0.4179446E+00 ( 11.373eV) + 0.4015208E+00 ( 10.926eV) + 0.3876419E+00 ( 10.548eV) + 0.3599924E+00 ( 9.796eV) + 0.3532089E+00 ( 9.611eV) + 0.3403909E+00 ( 9.263eV) + 0.3261901E+00 ( 8.876eV) + 0.3206073E+00 ( 8.724eV) + 0.3195431E+00 ( 8.695eV) + 0.3150776E+00 ( 8.574eV) + 0.2981415E+00 ( 8.113eV) + 0.2723625E+00 ( 7.411eV) + 0.2338378E+00 ( 6.363eV) + 0.2117472E+00 ( 5.762eV) + 0.2025099E+00 ( 5.511eV) + 0.1847189E+00 ( 5.026eV) + 0.1813783E+00 ( 4.936eV) + 0.1656653E+00 ( 4.508eV) + 0.1518746E+00 ( 4.133eV) + -0.5931650E-01 ( -1.614eV) + -0.9382201E-01 ( -2.553eV) + -0.1140465E+00 ( -3.103eV) + -0.1281331E+00 ( -3.487eV) + -0.1375116E+00 ( -3.742eV) + -0.1423917E+00 ( -3.875eV) + -0.1753915E+00 ( -4.773eV) + -0.2284205E+00 ( -6.216eV) + -0.2529958E+00 ( -6.884eV) + -0.2839531E+00 ( -7.727eV) + -0.3146155E+00 ( -8.561eV) + -0.3995101E+00 ( -10.871eV) + + Total PSPW energy : -0.2085240248E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307381E+01 + main loop : 0.152284E+02 + epilogue : 0.368481E-01 + total : 0.183391E+02 + cputime/step: 0.163747E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116846E+00 0.125640E-02 + dot products : 0.303400E+01 0.326237E-01 + geodesic : 0.273094E+01 0.293649E-01 + ffm_dgemm : 0.493790E+00 0.530957E-02 + fmf_dgemm : 0.211330E+01 0.227236E-01 + m_diagonalize : 0.486948E-01 0.523601E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.329463E+00 0.354261E-02 + local pseudopotentials : 0.618935E-03 0.665521E-05 + non-local pseudopotentials : 0.401346E+01 0.431555E-01 + hartree potentials : 0.148845E-01 0.160048E-03 + ion-ion interaction : 0.148819E+01 0.160020E-01 + structure factors : 0.118279E+00 0.127182E-02 + phase factors : 0.689030E-04 0.740892E-06 + masking and packing : 0.412898E+00 0.443976E-02 + queue fft : 0.436877E+01 0.469761E-01 + queue fft (serial) : 0.233190E+01 0.250742E-01 + queue fft (message passing): 0.166275E+01 0.178790E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:37:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:37:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.333 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.946 beta= 97.795 gamma= 89.089 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64135276 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:37:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236974E+03 -0.32465E-06 0.47938E-04 + 20 -0.2085236980E+03 -0.33273E-08 0.10376E-07 + 30 -0.2085236980E+03 -0.97450E-09 0.64060E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:37:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236980E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409762410E+02 ( 0.50203E+00/electron) + hartree energy : 0.4610235428E+02 ( 0.96047E+00/electron) + exc-corr energy : -0.5250314362E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019008202E+03 ( -0.96143E+01/ion) + + kinetic (planewave) : 0.1474685193E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444099111E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3280696648E+01 ( -0.68348E-01/electron) + V_Coul (planewave) : 0.9220470855E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788499603E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365914012E+00 + + orbital energies: + 0.7046191E+00 ( 19.174eV) + 0.6120640E+00 ( 16.655eV) + 0.5773522E+00 ( 15.711eV) + 0.5621153E+00 ( 15.296eV) + 0.5562083E+00 ( 15.135eV) + 0.5466946E+00 ( 14.876eV) + 0.5414645E+00 ( 14.734eV) + 0.5412770E+00 ( 14.729eV) + 0.5273944E+00 ( 14.351eV) + 0.5133514E+00 ( 13.969eV) + 0.5050371E+00 ( 13.743eV) + 0.4961144E+00 ( 13.500eV) + 0.4712666E+00 ( 12.824eV) + 0.4640957E+00 ( 12.629eV) + 0.4626009E+00 ( 12.588eV) + 0.4293789E+00 ( 11.684eV) + 0.4253156E+00 ( 11.574eV) + 0.4178362E+00 ( 11.370eV) + 0.4015506E+00 ( 10.927eV) + 0.3874804E+00 ( 10.544eV) + 0.3598732E+00 ( 9.793eV) + 0.3532495E+00 ( 9.612eV) + 0.3403249E+00 ( 9.261eV) + 0.3262084E+00 ( 8.877eV) + 0.3205831E+00 ( 8.724eV) + 0.3195241E+00 ( 8.695eV) + 0.3150024E+00 ( 8.572eV) + 0.2981068E+00 ( 8.112eV) + 0.2723364E+00 ( 7.411eV) + 0.2338420E+00 ( 6.363eV) + 0.2117348E+00 ( 5.762eV) + 0.2024154E+00 ( 5.508eV) + 0.1847841E+00 ( 5.028eV) + 0.1813030E+00 ( 4.934eV) + 0.1655710E+00 ( 4.505eV) + 0.1516826E+00 ( 4.128eV) + -0.5950842E-01 ( -1.619eV) + -0.9384491E-01 ( -2.554eV) + -0.1140345E+00 ( -3.103eV) + -0.1280464E+00 ( -3.484eV) + -0.1375638E+00 ( -3.743eV) + -0.1423946E+00 ( -3.875eV) + -0.1754752E+00 ( -4.775eV) + -0.2285631E+00 ( -6.220eV) + -0.2529994E+00 ( -6.885eV) + -0.2840758E+00 ( -7.730eV) + -0.3148263E+00 ( -8.567eV) + -0.3996146E+00 ( -10.874eV) + + Total PSPW energy : -0.2085236980E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306241E+01 + main loop : 0.871197E+01 + epilogue : 0.376480E-01 + total : 0.118120E+02 + cputime/step: 0.161333E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.686243E-01 0.127082E-02 + dot products : 0.168150E+01 0.311388E-01 + geodesic : 0.153756E+01 0.284734E-01 + ffm_dgemm : 0.274493E+00 0.508319E-02 + fmf_dgemm : 0.117987E+01 0.218494E-01 + m_diagonalize : 0.280530E-01 0.519501E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191427E+00 0.354495E-02 + local pseudopotentials : 0.557899E-03 0.103315E-04 + non-local pseudopotentials : 0.224833E+01 0.416357E-01 + hartree potentials : 0.836730E-02 0.154950E-03 + ion-ion interaction : 0.891492E+00 0.165091E-01 + structure factors : 0.695269E-01 0.128754E-02 + phase factors : 0.679493E-04 0.125832E-05 + masking and packing : 0.243960E+00 0.451778E-02 + queue fft : 0.251020E+01 0.464853E-01 + queue fft (serial) : 0.135314E+01 0.250581E-01 + queue fft (message passing): 0.944421E+00 0.174893E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:37:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:37:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.106 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.331 0.685 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.718 b= 10.969 c= 9.745 + alpha= 85.969 beta= 97.784 gamma= 89.093 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64130174 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:37:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085270528E+03 -0.26461E-06 0.24584E-04 + 20 -0.2085270533E+03 -0.41941E-08 0.86155E-08 + 30 -0.2085270533E+03 -0.89403E-09 0.20634E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085270533E+03 ( -0.99299E+01/ion) + total orbital energy: 0.2409439701E+02 ( 0.50197E+00/electron) + hartree energy : 0.4611106899E+02 ( 0.96065E+00/electron) + exc-corr energy : -0.5250390477E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018925101E+03 ( -0.96139E+01/ion) + + kinetic (planewave) : 0.1474802637E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1444332682E+03 ( -0.30090E+01/electron) + V_nl (planewave) : -0.3288702800E+01 ( -0.68515E-01/electron) + V_Coul (planewave) : 0.9222213797E+02 ( 0.19213E+01/electron) + V_xc. (planewave) : -0.6788603360E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8366262955E+00 + + orbital energies: + 0.7046565E+00 ( 19.175eV) + 0.6120302E+00 ( 16.654eV) + 0.5773588E+00 ( 15.711eV) + 0.5621590E+00 ( 15.297eV) + 0.5562600E+00 ( 15.137eV) + 0.5466928E+00 ( 14.876eV) + 0.5412633E+00 ( 14.729eV) + 0.5412499E+00 ( 14.728eV) + 0.5273034E+00 ( 14.349eV) + 0.5132490E+00 ( 13.966eV) + 0.5050879E+00 ( 13.744eV) + 0.4961167E+00 ( 13.500eV) + 0.4713109E+00 ( 12.825eV) + 0.4640651E+00 ( 12.628eV) + 0.4625342E+00 ( 12.586eV) + 0.4293424E+00 ( 11.683eV) + 0.4253189E+00 ( 11.574eV) + 0.4176843E+00 ( 11.366eV) + 0.4015797E+00 ( 10.928eV) + 0.3873271E+00 ( 10.540eV) + 0.3595939E+00 ( 9.785eV) + 0.3532707E+00 ( 9.613eV) + 0.3402900E+00 ( 9.260eV) + 0.3262040E+00 ( 8.877eV) + 0.3205941E+00 ( 8.724eV) + 0.3195395E+00 ( 8.695eV) + 0.3149442E+00 ( 8.570eV) + 0.2981208E+00 ( 8.112eV) + 0.2723270E+00 ( 7.410eV) + 0.2337904E+00 ( 6.362eV) + 0.2117297E+00 ( 5.762eV) + 0.2023198E+00 ( 5.505eV) + 0.1847820E+00 ( 5.028eV) + 0.1811964E+00 ( 4.931eV) + 0.1654061E+00 ( 4.501eV) + 0.1515799E+00 ( 4.125eV) + -0.5958756E-01 ( -1.621eV) + -0.9381325E-01 ( -2.553eV) + -0.1139878E+00 ( -3.102eV) + -0.1279714E+00 ( -3.482eV) + -0.1375549E+00 ( -3.743eV) + -0.1423644E+00 ( -3.874eV) + -0.1754761E+00 ( -4.775eV) + -0.2286209E+00 ( -6.221eV) + -0.2529860E+00 ( -6.884eV) + -0.2841222E+00 ( -7.731eV) + -0.3149402E+00 ( -8.570eV) + -0.3996555E+00 ( -10.875eV) + + Total PSPW energy : -0.2085270533E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306062E+01 + main loop : 0.961651E+01 + epilogue : 0.376291E-01 + total : 0.127148E+02 + cputime/step: 0.160275E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.755982E-01 0.125997E-02 + dot products : 0.186950E+01 0.311583E-01 + geodesic : 0.176416E+01 0.294027E-01 + ffm_dgemm : 0.312072E+00 0.520120E-02 + fmf_dgemm : 0.134178E+01 0.223630E-01 + m_diagonalize : 0.317318E-01 0.528864E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212533E+00 0.354222E-02 + local pseudopotentials : 0.597954E-03 0.996590E-05 + non-local pseudopotentials : 0.245872E+01 0.409786E-01 + hartree potentials : 0.970340E-02 0.161723E-03 + ion-ion interaction : 0.892691E+00 0.148782E-01 + structure factors : 0.720088E-01 0.120015E-02 + phase factors : 0.610352E-04 0.101725E-05 + masking and packing : 0.273315E+00 0.455525E-02 + queue fft : 0.281837E+01 0.469728E-01 + queue fft (serial) : 0.151424E+01 0.252374E-01 + queue fft (message passing): 0.106307E+01 0.177178E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992431580453 48.00000000000001 7.5684195465441917E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.333 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.946 beta= 97.795 gamma= 89.089 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64135276 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236975E+03 -0.19916E-06 0.21787E-04 + 20 -0.2085236979E+03 -0.31611E-08 0.61812E-08 + 30 -0.2085236979E+03 -0.97334E-09 0.10686E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236979E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409748053E+02 ( 0.50203E+00/electron) + hartree energy : 0.4610201257E+02 ( 0.96046E+00/electron) + exc-corr energy : -0.5250315966E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019010222E+03 ( -0.96143E+01/ion) + + kinetic (planewave) : 0.1474685984E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444093995E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3280727556E+01 ( -0.68348E-01/electron) + V_Coul (planewave) : 0.9220402515E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788501599E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365924625E+00 + + orbital energies: + 0.7046291E+00 ( 19.174eV) + 0.6120628E+00 ( 16.655eV) + 0.5773495E+00 ( 15.711eV) + 0.5621100E+00 ( 15.296eV) + 0.5562056E+00 ( 15.135eV) + 0.5466985E+00 ( 14.877eV) + 0.5414597E+00 ( 14.734eV) + 0.5412740E+00 ( 14.729eV) + 0.5273910E+00 ( 14.351eV) + 0.5133478E+00 ( 13.969eV) + 0.5050356E+00 ( 13.743eV) + 0.4961132E+00 ( 13.500eV) + 0.4712681E+00 ( 12.824eV) + 0.4640922E+00 ( 12.629eV) + 0.4625981E+00 ( 12.588eV) + 0.4293782E+00 ( 11.684eV) + 0.4253132E+00 ( 11.573eV) + 0.4178387E+00 ( 11.370eV) + 0.4015465E+00 ( 10.927eV) + 0.3874812E+00 ( 10.544eV) + 0.3598729E+00 ( 9.793eV) + 0.3532474E+00 ( 9.612eV) + 0.3403259E+00 ( 9.261eV) + 0.3262097E+00 ( 8.877eV) + 0.3205812E+00 ( 8.724eV) + 0.3195215E+00 ( 8.695eV) + 0.3149986E+00 ( 8.572eV) + 0.2981042E+00 ( 8.112eV) + 0.2723347E+00 ( 7.411eV) + 0.2338418E+00 ( 6.363eV) + 0.2117330E+00 ( 5.762eV) + 0.2024129E+00 ( 5.508eV) + 0.1847826E+00 ( 5.028eV) + 0.1813001E+00 ( 4.933eV) + 0.1655691E+00 ( 4.505eV) + 0.1516797E+00 ( 4.127eV) + -0.5951508E-01 ( -1.620eV) + -0.9384378E-01 ( -2.554eV) + -0.1140351E+00 ( -3.103eV) + -0.1280440E+00 ( -3.484eV) + -0.1375652E+00 ( -3.743eV) + -0.1423964E+00 ( -3.875eV) + -0.1754787E+00 ( -4.775eV) + -0.2285655E+00 ( -6.220eV) + -0.2530016E+00 ( -6.885eV) + -0.2840777E+00 ( -7.730eV) + -0.3148287E+00 ( -8.567eV) + -0.3996165E+00 ( -10.874eV) + + Total PSPW energy : -0.2085236979E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307419E+01 + main loop : 0.874491E+01 + epilogue : 0.373101E-01 + total : 0.118564E+02 + cputime/step: 0.153419E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.717163E-01 0.125818E-02 + dot products : 0.161065E+01 0.282570E-01 + geodesic : 0.146068E+01 0.256259E-01 + ffm_dgemm : 0.283469E+00 0.497314E-02 + fmf_dgemm : 0.121490E+01 0.213140E-01 + m_diagonalize : 0.290060E-01 0.508877E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201879E+00 0.354173E-02 + local pseudopotentials : 0.567913E-03 0.996339E-05 + non-local pseudopotentials : 0.223136E+01 0.391466E-01 + hartree potentials : 0.868750E-02 0.152412E-03 + ion-ion interaction : 0.892375E+00 0.156557E-01 + structure factors : 0.694933E-01 0.121918E-02 + phase factors : 0.689030E-04 0.120882E-05 + masking and packing : 0.252272E+00 0.442583E-02 + queue fft : 0.261177E+01 0.458205E-01 + queue fft (serial) : 0.142788E+01 0.250506E-01 + queue fft (message passing): 0.965414E+00 0.169371E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:14 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.333 0.689 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.946 beta= 97.795 gamma= 89.089 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64135276 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236977E+03 -0.15654E-08 0.30137E-06 + 20 -0.2085236977E+03 -0.79773E-09 0.23107E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236977E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409726303E+02 ( 0.50203E+00/electron) + hartree energy : 0.4610140169E+02 ( 0.96045E+00/electron) + exc-corr energy : -0.5250319848E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019014258E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1474687543E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444084848E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3280744638E+01 ( -0.68349E-01/electron) + V_Coul (planewave) : 0.9220280338E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788506524E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365941101E+00 + + orbital energies: + 0.7046457E+00 ( 19.175eV) + 0.6120619E+00 ( 16.655eV) + 0.5773453E+00 ( 15.710eV) + 0.5621007E+00 ( 15.296eV) + 0.5562002E+00 ( 15.135eV) + 0.5467059E+00 ( 14.877eV) + 0.5414504E+00 ( 14.734eV) + 0.5412681E+00 ( 14.729eV) + 0.5273847E+00 ( 14.351eV) + 0.5133426E+00 ( 13.969eV) + 0.5050331E+00 ( 13.743eV) + 0.4961110E+00 ( 13.500eV) + 0.4712714E+00 ( 12.824eV) + 0.4640866E+00 ( 12.629eV) + 0.4625943E+00 ( 12.588eV) + 0.4293779E+00 ( 11.684eV) + 0.4253114E+00 ( 11.573eV) + 0.4178435E+00 ( 11.370eV) + 0.4015376E+00 ( 10.926eV) + 0.3874837E+00 ( 10.544eV) + 0.3598737E+00 ( 9.793eV) + 0.3532441E+00 ( 9.612eV) + 0.3403280E+00 ( 9.261eV) + 0.3262113E+00 ( 8.877eV) + 0.3205789E+00 ( 8.723eV) + 0.3195175E+00 ( 8.695eV) + 0.3149921E+00 ( 8.571eV) + 0.2980986E+00 ( 8.112eV) + 0.2723324E+00 ( 7.411eV) + 0.2338414E+00 ( 6.363eV) + 0.2117309E+00 ( 5.762eV) + 0.2024103E+00 ( 5.508eV) + 0.1847800E+00 ( 5.028eV) + 0.1812964E+00 ( 4.933eV) + 0.1655669E+00 ( 4.505eV) + 0.1516737E+00 ( 4.127eV) + -0.5952901E-01 ( -1.620eV) + -0.9384107E-01 ( -2.554eV) + -0.1140338E+00 ( -3.103eV) + -0.1280408E+00 ( -3.484eV) + -0.1375655E+00 ( -3.743eV) + -0.1424000E+00 ( -3.875eV) + -0.1754836E+00 ( -4.775eV) + -0.2285686E+00 ( -6.220eV) + -0.2530055E+00 ( -6.885eV) + -0.2840783E+00 ( -7.730eV) + -0.3148352E+00 ( -8.567eV) + -0.3996189E+00 ( -10.874eV) + + Total PSPW energy : -0.2085236977E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225531E+00 + main loop : 0.470709E+01 + epilogue : 0.374200E-01 + total : 0.497004E+01 + cputime/step: 0.162313E+00 ( 29 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.376170E-01 0.129714E-02 + dot products : 0.861716E+00 0.297143E-01 + geodesic : 0.788793E+00 0.271998E-01 + ffm_dgemm : 0.142587E+00 0.491678E-02 + fmf_dgemm : 0.600854E+00 0.207191E-01 + m_diagonalize : 0.145473E-01 0.501633E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102604E+00 0.353806E-02 + local pseudopotentials : 0.597954E-03 0.206191E-04 + non-local pseudopotentials : 0.116871E+01 0.403003E-01 + hartree potentials : 0.447345E-02 0.154257E-03 + ion-ion interaction : 0.594342E+00 0.204946E-01 + structure factors : 0.417376E-01 0.143923E-02 + phase factors : 0.679493E-04 0.234308E-05 + masking and packing : 0.132859E+00 0.458134E-02 + queue fft : 0.131918E+01 0.454890E-01 + queue fft (serial) : 0.724622E+00 0.249870E-01 + queue fft (message passing): 0.484312E+00 0.167004E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:19 2011 <<< +warning: line search wanted E= -208.527382 found E= -208.524025 Giving up search, set alpha= 0.01 + + -------- + Step 79 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99353656 5.47807700 3.02681452 + 2 Si 14.0000 4.39199363 6.28517281 6.60185214 + 3 Si 14.0000 1.98093722 10.00110323 3.34646717 + 4 Si 14.0000 3.40459296 1.76214658 6.28219950 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.29142465 9.12882506 8.76206249 + 7 Mg 12.0000 4.09410554 2.63442475 0.86660418 + 8 O 8.0000 0.10841878 8.30402925 1.66691398 + 9 O 8.0000 5.27711140 3.45922055 7.96175269 + 10 O 8.0000 3.45978295 7.24784401 3.50049973 + 11 O 8.0000 1.92574723 4.51540579 6.12816693 + 12 O 8.0000 0.63389893 5.80537962 9.55571537 + 13 O 8.0000 4.75163125 5.95787019 0.07295129 + 14 O 8.0000 1.28061426 2.09612510 2.34436197 + 15 O 8.0000 4.10491593 9.66712471 7.28430469 + 16 O 8.0000 4.61454552 11.30366168 3.59036267 + 17 O 8.0000 0.77098466 0.45958813 6.03830399 + 18 O 8.0000 0.16169942 7.68531646 5.66340434 + 19 O 8.0000 5.22383077 4.07793335 3.96526232 + 20 H 1.0000 5.63108943 9.18379041 4.87508455 + 21 H 1.0000 -0.24555925 2.57945939 4.75358211 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + a= 6.719 b= 10.969 c= 9.745 + alpha= 85.952 beta= 97.792 gamma= 89.090 + omega= 709.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.107 0.000 > + a2=< 0.000 10.969 0.000 > + a3=< -1.332 0.688 9.629 > + reciprocal: b1=< 0.935 0.000 0.129 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.969 c= 9.745 + alpha= 85.952 beta= 97.792 gamma= 89.090 + omega= 709.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64134000 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085236419E+03 -0.99175E-08 0.16271E-05 + 20 -0.2085236419E+03 -0.97074E-09 0.32952E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085236419E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409683253E+02 ( 0.50202E+00/electron) + hartree energy : 0.4610358562E+02 ( 0.96049E+00/electron) + exc-corr energy : -0.5250313662E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2018987452E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474684906E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444131462E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3280690010E+01 ( -0.68348E-01/electron) + V_Coul (planewave) : 0.9220717125E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6788499307E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365967371E+00 + + orbital energies: + 0.7046299E+00 ( 19.174eV) + 0.6120777E+00 ( 16.656eV) + 0.5773548E+00 ( 15.711eV) + 0.5621239E+00 ( 15.296eV) + 0.5562065E+00 ( 15.135eV) + 0.5467054E+00 ( 14.877eV) + 0.5414408E+00 ( 14.733eV) + 0.5412641E+00 ( 14.729eV) + 0.5273651E+00 ( 14.350eV) + 0.5133387E+00 ( 13.969eV) + 0.5050372E+00 ( 13.743eV) + 0.4961162E+00 ( 13.500eV) + 0.4712722E+00 ( 12.824eV) + 0.4640877E+00 ( 12.629eV) + 0.4625698E+00 ( 12.587eV) + 0.4293557E+00 ( 11.683eV) + 0.4253099E+00 ( 11.573eV) + 0.4178181E+00 ( 11.369eV) + 0.4015554E+00 ( 10.927eV) + 0.3874537E+00 ( 10.543eV) + 0.3598529E+00 ( 9.792eV) + 0.3532560E+00 ( 9.613eV) + 0.3403139E+00 ( 9.260eV) + 0.3262117E+00 ( 8.877eV) + 0.3205790E+00 ( 8.723eV) + 0.3195202E+00 ( 8.695eV) + 0.3149895E+00 ( 8.571eV) + 0.2981011E+00 ( 8.112eV) + 0.2723320E+00 ( 7.411eV) + 0.2338424E+00 ( 6.363eV) + 0.2117328E+00 ( 5.762eV) + 0.2023995E+00 ( 5.508eV) + 0.1847948E+00 ( 5.029eV) + 0.1812904E+00 ( 4.933eV) + 0.1655553E+00 ( 4.505eV) + 0.1516510E+00 ( 4.127eV) + -0.5953988E-01 ( -1.620eV) + -0.9384923E-01 ( -2.554eV) + -0.1140330E+00 ( -3.103eV) + -0.1280320E+00 ( -3.484eV) + -0.1375728E+00 ( -3.744eV) + -0.1423953E+00 ( -3.875eV) + -0.1754896E+00 ( -4.775eV) + -0.2285871E+00 ( -6.220eV) + -0.2530001E+00 ( -6.885eV) + -0.2840969E+00 ( -7.731eV) + -0.3148609E+00 ( -8.568eV) + -0.3996321E+00 ( -10.875eV) + + Total PSPW energy : -0.2085236419E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00205 0.00243 0.00561 ) + 2 Si ( 0.00205 -0.00243 -0.00561 ) + 3 Si ( 0.00245 -0.00627 -0.00273 ) + 4 Si ( -0.00245 0.00627 0.00273 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00452 -0.00262 -0.00098 ) + 7 Mg ( 0.00452 0.00262 0.00098 ) + 8 O ( 0.00039 0.00733 -0.00468 ) + 9 O ( -0.00039 -0.00733 0.00468 ) + 10 O ( 0.00629 0.00508 -0.00445 ) + 11 O ( -0.00629 -0.00508 0.00445 ) + 12 O ( -0.00186 -0.00640 -0.00448 ) + 13 O ( 0.00186 0.00640 0.00448 ) + 14 O ( -0.00368 0.00200 -0.00418 ) + 15 O ( 0.00368 -0.00200 0.00418 ) + 16 O ( 0.00126 -0.01351 0.00499 ) + 17 O ( -0.00126 0.01351 -0.00499 ) + 18 O ( -0.00462 -0.00015 -0.00967 ) + 19 O ( 0.00462 0.00015 0.00967 ) + 20 H ( -0.00170 0.00173 0.00269 ) + 21 H ( 0.00170 -0.00173 -0.00269 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.379472E-01 + |F|/nion = 0.180701E-02 + max|Fatom|= 0.144592E-01 ( 0.744eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00644 -0.01013 0.01411 ) + ( -0.01895 0.00737 -0.01891 ) + ( 0.02074 -0.01696 0.00256 ) + =================================================== + |S| = 0.42880E-01 + pressure = 0.116E-02 au + = 0.342E+00 Mbar + = 0.342E+02 GPa + = 0.338E+06 atm + + + dE/da = -0.00674 + dE/db = 0.00737 + dE/dc = -0.00073 + dE/dalpha = 0.18784 + dE/dbeta = -0.13970 + dE/dgamma = 0.13687 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306558E+01 + main loop : 0.104829E+02 + epilogue : 0.372388E-01 + total : 0.135858E+02 + cputime/step: 0.299513E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.722830E-01 0.206523E-02 + dot products : 0.137944E+01 0.394125E-01 + geodesic : 0.937286E+00 0.267796E-01 + ffm_dgemm : 0.182674E+00 0.521927E-02 + fmf_dgemm : 0.778751E+00 0.222500E-01 + m_diagonalize : 0.188587E-01 0.538819E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.124039E+00 0.354397E-02 + local pseudopotentials : 0.435567E-02 0.124448E-03 + non-local pseudopotentials : 0.194260E+01 0.555029E-01 + hartree potentials : 0.577140E-02 0.164897E-03 + ion-ion interaction : 0.154687E+01 0.441964E-01 + structure factors : 0.629268E-01 0.179791E-02 + phase factors : 0.782013E-04 0.223432E-05 + masking and packing : 0.178820E+00 0.510915E-02 + queue fft : 0.165541E+01 0.472975E-01 + queue fft (serial) : 0.880994E+00 0.251713E-01 + queue fft (message passing): 0.631646E+00 0.180470E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 79 -208.52364187 3.5D-03 0.18784 0.05569 0.00002 0.00010 5417.6 + ok ok + + Forcing step in negative mode 1 eval=-1.5D+03 grad=-6.7D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-7.5D+01 grad= 1.8D-01 step=-9.0D-03 + Taking step in negative mode 3 eval=-5.8D+00 grad=-2.3D-01 step= 3.9D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969541336020 48.00000000000000 3.0458663979970879E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.143 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.410 0.736 9.614 > + reciprocal: b1=< 0.935 0.000 0.137 > + b2=< -0.012 0.573 -0.046 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.721 b= 10.960 c= 9.745 + alpha= 85.670 beta= 98.222 gamma= 88.778 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64231242 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084976864E+03 -0.21840E-03 0.36136E-01 + 20 -0.2084980522E+03 -0.24949E-05 0.84904E-05 + 30 -0.2084980574E+03 -0.77493E-07 0.16215E-06 + 40 -0.2084980576E+03 -0.39731E-08 0.36633E-08 + 50 -0.2084980576E+03 -0.82865E-09 0.13555E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084980576E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2426865506E+02 ( 0.50560E+00/electron) + hartree energy : 0.4602978393E+02 ( 0.95895E+00/electron) + exc-corr energy : -0.5250509715E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2021187114E+03 ( -0.96247E+01/ion) + + kinetic (planewave) : 0.1474338462E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1440981753E+03 ( -0.30020E+01/electron) + V_nl (planewave) : -0.3239703879E+01 ( -0.67494E-01/electron) + V_Coul (planewave) : 0.9205956785E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788687985E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8353929190E+00 + + orbital energies: + 0.7034071E+00 ( 19.141eV) + 0.6095209E+00 ( 16.586eV) + 0.5780378E+00 ( 15.729eV) + 0.5637606E+00 ( 15.341eV) + 0.5601280E+00 ( 15.242eV) + 0.5451750E+00 ( 14.835eV) + 0.5447868E+00 ( 14.825eV) + 0.5441904E+00 ( 14.808eV) + 0.5321975E+00 ( 14.482eV) + 0.5152726E+00 ( 14.021eV) + 0.5051414E+00 ( 13.746eV) + 0.4962969E+00 ( 13.505eV) + 0.4720678E+00 ( 12.846eV) + 0.4684001E+00 ( 12.746eV) + 0.4636050E+00 ( 12.615eV) + 0.4335371E+00 ( 11.797eV) + 0.4272154E+00 ( 11.625eV) + 0.4203939E+00 ( 11.440eV) + 0.4025213E+00 ( 10.953eV) + 0.3919828E+00 ( 10.666eV) + 0.3636564E+00 ( 9.896eV) + 0.3544589E+00 ( 9.645eV) + 0.3427353E+00 ( 9.326eV) + 0.3265049E+00 ( 8.885eV) + 0.3218583E+00 ( 8.758eV) + 0.3198119E+00 ( 8.703eV) + 0.3177044E+00 ( 8.645eV) + 0.3006811E+00 ( 8.182eV) + 0.2752516E+00 ( 7.490eV) + 0.2334823E+00 ( 6.353eV) + 0.2119663E+00 ( 5.768eV) + 0.2057123E+00 ( 5.598eV) + 0.1835943E+00 ( 4.996eV) + 0.1828616E+00 ( 4.976eV) + 0.1683401E+00 ( 4.581eV) + 0.1569847E+00 ( 4.272eV) + -0.5350634E-01 ( -1.456eV) + -0.9409790E-01 ( -2.561eV) + -0.1148607E+00 ( -3.126eV) + -0.1295244E+00 ( -3.525eV) + -0.1356785E+00 ( -3.692eV) + -0.1422318E+00 ( -3.870eV) + -0.1729448E+00 ( -4.706eV) + -0.2247072E+00 ( -6.115eV) + -0.2529412E+00 ( -6.883eV) + -0.2817039E+00 ( -7.666eV) + -0.3093225E+00 ( -8.417eV) + -0.3973960E+00 ( -10.814eV) + + Total PSPW energy : -0.2084980576E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307253E+01 + main loop : 0.165243E+02 + epilogue : 0.375211E-01 + total : 0.196344E+02 + cputime/step: 0.162003E+00 ( 102 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.127185E+00 0.124691E-02 + dot products : 0.329879E+01 0.323411E-01 + geodesic : 0.310856E+01 0.304761E-01 + ffm_dgemm : 0.547206E+00 0.536477E-02 + fmf_dgemm : 0.233459E+01 0.228881E-01 + m_diagonalize : 0.548790E-01 0.538029E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.361459E+00 0.354372E-02 + local pseudopotentials : 0.566006E-03 0.554908E-05 + non-local pseudopotentials : 0.426607E+01 0.418242E-01 + hartree potentials : 0.169017E-01 0.165703E-03 + ion-ion interaction : 0.148661E+01 0.145746E-01 + structure factors : 0.122521E+00 0.120119E-02 + phase factors : 0.648499E-04 0.635783E-06 + masking and packing : 0.453233E+00 0.444346E-02 + queue fft : 0.481265E+01 0.471829E-01 + queue fft (serial) : 0.257777E+01 0.252722E-01 + queue fft (message passing): 0.181934E+01 0.178367E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:53 2011 <<< + Line search: + step= 0.50 grad=-1.4D-02 hess= 1.3D-01 energy= -208.498058 mode=bracket + new step= 0.05 predicted energy= -208.524027 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995827890199 48.00000000000002 4.1721098007485580E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.111 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.341 0.693 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.921 beta= 97.839 gamma= 89.056 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144359 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188440E+03 -0.18281E-03 0.28731E-01 + 20 -0.2085191507E+03 -0.20330E-05 0.71778E-05 + 30 -0.2085191550E+03 -0.63522E-07 0.12521E-06 + 40 -0.2085191551E+03 -0.32204E-08 0.28780E-08 + 50 -0.2085191551E+03 -0.80486E-09 0.95166E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085191551E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2411561710E+02 ( 0.50241E+00/electron) + hartree energy : 0.4609162496E+02 ( 0.96024E+00/electron) + exc-corr energy : -0.5250272459E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019248008E+03 ( -0.96155E+01/ion) + + kinetic (planewave) : 0.1474580320E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1443683961E+03 ( -0.30077E+01/electron) + V_nl (planewave) : -0.3272890627E+01 ( -0.68185E-01/electron) + V_Coul (planewave) : 0.9218324992E+02 ( 0.19205E+01/electron) + V_xc. (planewave) : -0.6788437816E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364577584E+00 + + orbital energies: + 0.7045446E+00 ( 19.172eV) + 0.6117255E+00 ( 16.646eV) + 0.5773692E+00 ( 15.711eV) + 0.5623252E+00 ( 15.302eV) + 0.5564514E+00 ( 15.142eV) + 0.5463957E+00 ( 14.868eV) + 0.5416803E+00 ( 14.740eV) + 0.5416481E+00 ( 14.739eV) + 0.5280545E+00 ( 14.369eV) + 0.5136146E+00 ( 13.976eV) + 0.5050900E+00 ( 13.744eV) + 0.4962136E+00 ( 13.503eV) + 0.4710200E+00 ( 12.817eV) + 0.4642483E+00 ( 12.633eV) + 0.4633037E+00 ( 12.607eV) + 0.4298872E+00 ( 11.698eV) + 0.4254488E+00 ( 11.577eV) + 0.4180923E+00 ( 11.377eV) + 0.4016867E+00 ( 10.931eV) + 0.3881230E+00 ( 10.561eV) + 0.3603578E+00 ( 9.806eV) + 0.3533109E+00 ( 9.614eV) + 0.3406610E+00 ( 9.270eV) + 0.3261389E+00 ( 8.875eV) + 0.3207179E+00 ( 8.727eV) + 0.3196686E+00 ( 8.699eV) + 0.3153881E+00 ( 8.582eV) + 0.2983645E+00 ( 8.119eV) + 0.2726555E+00 ( 7.419eV) + 0.2337637E+00 ( 6.361eV) + 0.2117071E+00 ( 5.761eV) + 0.2027107E+00 ( 5.516eV) + 0.1846747E+00 ( 5.025eV) + 0.1814238E+00 ( 4.937eV) + 0.1659240E+00 ( 4.515eV) + 0.1521971E+00 ( 4.142eV) + -0.5890802E-01 ( -1.603eV) + -0.9381837E-01 ( -2.553eV) + -0.1141607E+00 ( -3.106eV) + -0.1282353E+00 ( -3.489eV) + -0.1374114E+00 ( -3.739eV) + -0.1422956E+00 ( -3.872eV) + -0.1752493E+00 ( -4.769eV) + -0.2282165E+00 ( -6.210eV) + -0.2530266E+00 ( -6.885eV) + -0.2838208E+00 ( -7.723eV) + -0.3142483E+00 ( -8.551eV) + -0.3993872E+00 ( -10.868eV) + + Total PSPW energy : -0.2085191551E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307099E+01 + main loop : 0.164708E+02 + epilogue : 0.380342E-01 + total : 0.195798E+02 + cputime/step: 0.159910E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.127744E+00 0.124024E-02 + dot products : 0.323010E+01 0.313602E-01 + geodesic : 0.313055E+01 0.303936E-01 + ffm_dgemm : 0.534513E+00 0.518944E-02 + fmf_dgemm : 0.236423E+01 0.229537E-01 + m_diagonalize : 0.534096E-01 0.518540E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.364639E+00 0.354018E-02 + local pseudopotentials : 0.555038E-03 0.538872E-05 + non-local pseudopotentials : 0.425051E+01 0.412671E-01 + hartree potentials : 0.164545E-01 0.159752E-03 + ion-ion interaction : 0.148602E+01 0.144274E-01 + structure factors : 0.121176E+00 0.117647E-02 + phase factors : 0.820160E-04 0.796272E-06 + masking and packing : 0.450227E+00 0.437113E-02 + queue fft : 0.477970E+01 0.464049E-01 + queue fft (serial) : 0.259847E+01 0.252279E-01 + queue fft (message passing): 0.178136E+01 0.172948E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.108 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.334 0.689 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.944 beta= 97.804 gamma= 89.082 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64136585 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085238282E+03 -0.18451E-05 0.24603E-03 + 20 -0.2085238313E+03 -0.24138E-07 0.81485E-07 + 30 -0.2085238313E+03 -0.98861E-09 0.27646E-08 + 40 -0.2085238313E+03 -0.73356E-09 0.54650E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085238313E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410135014E+02 ( 0.50211E+00/electron) + hartree energy : 0.4610176584E+02 ( 0.96045E+00/electron) + exc-corr energy : -0.5250329510E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019053068E+03 ( -0.96145E+01/ion) + + kinetic (planewave) : 0.1474692772E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444055330E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3280739368E+01 ( -0.68349E-01/electron) + V_Coul (planewave) : 0.9220353167E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788518629E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365669745E+00 + + orbital energies: + 0.7046001E+00 ( 19.173eV) + 0.6120079E+00 ( 16.654eV) + 0.5773751E+00 ( 15.711eV) + 0.5621318E+00 ( 15.297eV) + 0.5562525E+00 ( 15.137eV) + 0.5466453E+00 ( 14.875eV) + 0.5415258E+00 ( 14.736eV) + 0.5413379E+00 ( 14.731eV) + 0.5274927E+00 ( 14.354eV) + 0.5133960E+00 ( 13.970eV) + 0.5050478E+00 ( 13.743eV) + 0.4961355E+00 ( 13.501eV) + 0.4712218E+00 ( 12.823eV) + 0.4641461E+00 ( 12.630eV) + 0.4627205E+00 ( 12.591eV) + 0.4294631E+00 ( 11.686eV) + 0.4253456E+00 ( 11.574eV) + 0.4178771E+00 ( 11.371eV) + 0.4015801E+00 ( 10.928eV) + 0.3875603E+00 ( 10.546eV) + 0.3599534E+00 ( 9.795eV) + 0.3532686E+00 ( 9.613eV) + 0.3403869E+00 ( 9.262eV) + 0.3261835E+00 ( 8.876eV) + 0.3206077E+00 ( 8.724eV) + 0.3195670E+00 ( 8.696eV) + 0.3150642E+00 ( 8.573eV) + 0.2981751E+00 ( 8.114eV) + 0.2723910E+00 ( 7.412eV) + 0.2338387E+00 ( 6.363eV) + 0.2117426E+00 ( 5.762eV) + 0.2024859E+00 ( 5.510eV) + 0.1847720E+00 ( 5.028eV) + 0.1813345E+00 ( 4.934eV) + 0.1656275E+00 ( 4.507eV) + 0.1518021E+00 ( 4.131eV) + -0.5937262E-01 ( -1.616eV) + -0.9385424E-01 ( -2.554eV) + -0.1140474E+00 ( -3.103eV) + -0.1280711E+00 ( -3.485eV) + -0.1375159E+00 ( -3.742eV) + -0.1423623E+00 ( -3.874eV) + -0.1754128E+00 ( -4.773eV) + -0.2284880E+00 ( -6.218eV) + -0.2529932E+00 ( -6.884eV) + -0.2840174E+00 ( -7.729eV) + -0.3146938E+00 ( -8.563eV) + -0.3995598E+00 ( -10.873eV) + + Total PSPW energy : -0.2085238313E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306063E+01 + main loop : 0.112078E+02 + epilogue : 0.372128E-01 + total : 0.143057E+02 + cputime/step: 0.160112E+00 ( 70 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.880773E-01 0.125825E-02 + dot products : 0.211791E+01 0.302559E-01 + geodesic : 0.195249E+01 0.278928E-01 + ffm_dgemm : 0.369557E+00 0.527939E-02 + fmf_dgemm : 0.156455E+01 0.223507E-01 + m_diagonalize : 0.370886E-01 0.529838E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.247953E+00 0.354219E-02 + local pseudopotentials : 0.552177E-03 0.788825E-05 + non-local pseudopotentials : 0.286614E+01 0.409449E-01 + hartree potentials : 0.109863E-01 0.156948E-03 + ion-ion interaction : 0.118989E+01 0.169985E-01 + structure factors : 0.904865E-01 0.129266E-02 + phase factors : 0.648499E-04 0.926426E-06 + masking and packing : 0.313306E+00 0.447580E-02 + queue fft : 0.325055E+01 0.464364E-01 + queue fft (serial) : 0.176132E+01 0.251618E-01 + queue fft (message passing): 0.121484E+01 0.173548E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:26 2011 <<< +warning: line search wanted E= -208.524027 found E= -208.519155 Backtracked to alpha= 0.01 + + -------- + Step 80 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99264104 5.47883910 3.02722988 + 2 Si 14.0000 4.39084390 6.28647288 6.60105342 + 3 Si 14.0000 1.98054010 10.00132302 3.34602769 + 4 Si 14.0000 3.40294484 1.76398896 6.28225560 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.28895300 9.12987299 8.76143454 + 7 Mg 12.0000 4.09453194 2.63543899 0.86684875 + 8 O 8.0000 0.10788805 8.30449383 1.66666610 + 9 O 8.0000 5.27559690 3.46081816 7.96161719 + 10 O 8.0000 3.45943811 7.24858273 3.49973167 + 11 O 8.0000 1.92404684 4.51672925 6.12855162 + 12 O 8.0000 0.63167954 5.80648088 9.55510951 + 13 O 8.0000 4.75180540 5.95883110 0.07317378 + 14 O 8.0000 1.28000388 2.09734310 2.34357667 + 15 O 8.0000 4.10348106 9.66796888 7.28470663 + 16 O 8.0000 4.61411147 11.30383720 3.59074271 + 17 O 8.0000 0.76937347 0.46147478 6.03754058 + 18 O 8.0000 0.16009818 7.68619834 5.66224159 + 19 O 8.0000 5.22338676 4.07911364 3.96604171 + 20 H 1.0000 5.62922121 9.18760410 4.87473066 + 21 H 1.0000 -0.24573627 2.57770788 4.75355263 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.108 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.334 0.689 9.628 > + a= 6.719 b= 10.968 c= 9.745 + alpha= 85.944 beta= 97.804 gamma= 89.082 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:26 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.108 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.334 0.689 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.944 beta= 97.804 gamma= 89.082 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64136585 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085238313E+03 -0.30307E-09 0.31959E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085238313E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410135030E+02 ( 0.50211E+00/electron) + hartree energy : 0.4610176603E+02 ( 0.96045E+00/electron) + exc-corr energy : -0.5250329520E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019053068E+03 ( -0.96145E+01/ion) + + kinetic (planewave) : 0.1474692780E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444055339E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3280739471E+01 ( -0.68349E-01/electron) + V_Coul (planewave) : 0.9220353205E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788518642E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365669744E+00 + + orbital energies: + 0.7046002E+00 ( 19.173eV) + 0.6120079E+00 ( 16.654eV) + 0.5773751E+00 ( 15.711eV) + 0.5621318E+00 ( 15.297eV) + 0.5562525E+00 ( 15.137eV) + 0.5466453E+00 ( 14.875eV) + 0.5415258E+00 ( 14.736eV) + 0.5413379E+00 ( 14.731eV) + 0.5274927E+00 ( 14.354eV) + 0.5133960E+00 ( 13.970eV) + 0.5050478E+00 ( 13.743eV) + 0.4961355E+00 ( 13.501eV) + 0.4712218E+00 ( 12.823eV) + 0.4641461E+00 ( 12.630eV) + 0.4627205E+00 ( 12.591eV) + 0.4294631E+00 ( 11.686eV) + 0.4253456E+00 ( 11.574eV) + 0.4178771E+00 ( 11.371eV) + 0.4015801E+00 ( 10.928eV) + 0.3875603E+00 ( 10.546eV) + 0.3599534E+00 ( 9.795eV) + 0.3532686E+00 ( 9.613eV) + 0.3403869E+00 ( 9.262eV) + 0.3261835E+00 ( 8.876eV) + 0.3206077E+00 ( 8.724eV) + 0.3195670E+00 ( 8.696eV) + 0.3150642E+00 ( 8.573eV) + 0.2981751E+00 ( 8.114eV) + 0.2723911E+00 ( 7.412eV) + 0.2338387E+00 ( 6.363eV) + 0.2117426E+00 ( 5.762eV) + 0.2024859E+00 ( 5.510eV) + 0.1847720E+00 ( 5.028eV) + 0.1813345E+00 ( 4.934eV) + 0.1656275E+00 ( 4.507eV) + 0.1518021E+00 ( 4.131eV) + -0.5937260E-01 ( -1.616eV) + -0.9385423E-01 ( -2.554eV) + -0.1140474E+00 ( -3.103eV) + -0.1280711E+00 ( -3.485eV) + -0.1375159E+00 ( -3.742eV) + -0.1423623E+00 ( -3.874eV) + -0.1754128E+00 ( -4.773eV) + -0.2284880E+00 ( -6.218eV) + -0.2529932E+00 ( -6.884eV) + -0.2840174E+00 ( -7.729eV) + -0.3146937E+00 ( -8.563eV) + -0.3995598E+00 ( -10.873eV) + + Total PSPW energy : -0.2085238313E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00208 0.00239 0.00541 ) + 2 Si ( 0.00208 -0.00239 -0.00541 ) + 3 Si ( 0.00242 -0.00616 -0.00261 ) + 4 Si ( -0.00242 0.00616 0.00261 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00446 -0.00260 -0.00111 ) + 7 Mg ( 0.00446 0.00260 0.00111 ) + 8 O ( 0.00044 0.00702 -0.00458 ) + 9 O ( -0.00044 -0.00702 0.00458 ) + 10 O ( 0.00620 0.00489 -0.00436 ) + 11 O ( -0.00620 -0.00489 0.00436 ) + 12 O ( -0.00177 -0.00605 -0.00421 ) + 13 O ( 0.00177 0.00605 0.00421 ) + 14 O ( -0.00358 0.00161 -0.00368 ) + 15 O ( 0.00358 -0.00161 0.00368 ) + 16 O ( 0.00117 -0.01287 0.00480 ) + 17 O ( -0.00117 0.01287 -0.00480 ) + 18 O ( -0.00446 0.00013 -0.00927 ) + 19 O ( 0.00446 -0.00013 0.00927 ) + 20 H ( -0.00170 0.00166 0.00258 ) + 21 H ( 0.00170 -0.00166 -0.00258 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.364471E-01 + |F|/nion = 0.173558E-02 + max|Fatom|= 0.137893E-01 ( 0.709eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00641 -0.00995 0.01376 ) + ( -0.01865 0.00732 -0.01867 ) + ( 0.02019 -0.01674 0.00236 ) + =================================================== + |S| = 0.42102E-01 + pressure = 0.109E-02 au + = 0.320E+00 Mbar + = 0.320E+02 GPa + = 0.316E+06 atm + + + dE/da = -0.00671 + dE/db = 0.00732 + dE/dc = -0.00088 + dE/dalpha = 0.18532 + dE/dbeta = -0.13601 + dE/dgamma = 0.13460 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223743E+00 + main loop : 0.556588E+01 + epilogue : 0.374720E-01 + total : 0.582710E+01 + cputime/step: 0.139147E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.346146E-01 0.865364E-02 + dot products : 0.359213E+00 0.898033E-01 + geodesic : 0.443959E-01 0.110990E-01 + ffm_dgemm : 0.130968E-01 0.327420E-02 + fmf_dgemm : 0.408974E-01 0.102243E-01 + m_diagonalize : 0.235915E-02 0.589788E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141923E-01 0.354809E-02 + local pseudopotentials : 0.435901E-02 0.108975E-02 + non-local pseudopotentials : 0.558720E+00 0.139680E+00 + hartree potentials : 0.645399E-03 0.161350E-03 + ion-ion interaction : 0.124961E+01 0.312403E+00 + structure factors : 0.310957E-01 0.777394E-02 + phase factors : 0.751019E-04 0.187755E-04 + masking and packing : 0.438294E-01 0.109574E-01 + queue fft : 0.180042E+00 0.450104E-01 + queue fft (serial) : 0.100994E+00 0.252485E-01 + queue fft (message passing): 0.643241E-01 0.160810E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:32 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 80 -208.52383135 -1.9D-04 0.18532 0.05386 0.00008 0.00023 5477.0 + ok ok + + Forcing step in negative mode 1 eval=-1.4D+02 grad=-7.3D-03 step= 9.0D-03 + Forcing step in negative mode 2 eval=-6.7D+01 grad= 1.8D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99959873225779 48.00000000000000 4.0126774220539119E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.155 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.765 9.609 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.497 beta= 98.314 gamma= 88.679 + omega= 707.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64310968 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084914217E+03 -0.39496E-03 0.71010E-01 + 20 -0.2084921414E+03 -0.58738E-05 0.19734E-04 + 30 -0.2084921541E+03 -0.17816E-06 0.37811E-06 + 40 -0.2084921545E+03 -0.56390E-08 0.82793E-08 + 50 -0.2084921545E+03 -0.78786E-09 0.23037E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084921545E+03 ( -0.99282E+01/ion) + total orbital energy: 0.2431955201E+02 ( 0.50666E+00/electron) + hartree energy : 0.4626279230E+02 ( 0.96381E+00/electron) + exc-corr energy : -0.5250636395E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019313761E+03 ( -0.96158E+01/ion) + + kinetic (planewave) : 0.1474398583E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1445180752E+03 ( -0.30108E+01/electron) + V_nl (planewave) : -0.3238989861E+01 ( -0.67479E-01/electron) + V_Coul (planewave) : 0.9252558459E+02 ( 0.19276E+01/electron) + V_xc. (planewave) : -0.6788882582E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8350544263E+00 + + orbital energies: + 0.7006959E+00 ( 19.067eV) + 0.6105560E+00 ( 16.614eV) + 0.5788542E+00 ( 15.752eV) + 0.5652106E+00 ( 15.380eV) + 0.5626652E+00 ( 15.311eV) + 0.5474610E+00 ( 14.897eV) + 0.5470471E+00 ( 14.886eV) + 0.5442313E+00 ( 14.809eV) + 0.5330334E+00 ( 14.505eV) + 0.5151177E+00 ( 14.017eV) + 0.5056224E+00 ( 13.759eV) + 0.4950305E+00 ( 13.471eV) + 0.4745261E+00 ( 12.913eV) + 0.4683037E+00 ( 12.743eV) + 0.4623924E+00 ( 12.582eV) + 0.4337322E+00 ( 11.803eV) + 0.4296576E+00 ( 11.692eV) + 0.4201000E+00 ( 11.432eV) + 0.4035845E+00 ( 10.982eV) + 0.3928234E+00 ( 10.689eV) + 0.3630956E+00 ( 9.880eV) + 0.3542736E+00 ( 9.640eV) + 0.3424479E+00 ( 9.319eV) + 0.3270787E+00 ( 8.900eV) + 0.3211789E+00 ( 8.740eV) + 0.3205310E+00 ( 8.722eV) + 0.3192222E+00 ( 8.687eV) + 0.3010620E+00 ( 8.192eV) + 0.2772368E+00 ( 7.544eV) + 0.2347867E+00 ( 6.389eV) + 0.2116611E+00 ( 5.760eV) + 0.2068019E+00 ( 5.627eV) + 0.1847297E+00 ( 5.027eV) + 0.1820874E+00 ( 4.955eV) + 0.1696501E+00 ( 4.616eV) + 0.1577998E+00 ( 4.294eV) + -0.5194813E-01 ( -1.414eV) + -0.9386310E-01 ( -2.554eV) + -0.1142919E+00 ( -3.110eV) + -0.1305489E+00 ( -3.552eV) + -0.1348449E+00 ( -3.669eV) + -0.1427810E+00 ( -3.885eV) + -0.1728114E+00 ( -4.702eV) + -0.2245078E+00 ( -6.109eV) + -0.2535553E+00 ( -6.900eV) + -0.2806743E+00 ( -7.638eV) + -0.3072538E+00 ( -8.361eV) + -0.3974316E+00 ( -10.815eV) + + Total PSPW energy : -0.2084921545E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307477E+01 + main loop : 0.166481E+02 + epilogue : 0.367372E-01 + total : 0.197596E+02 + cputime/step: 0.158553E+00 ( 105 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.130131E+00 0.123934E-02 + dot products : 0.336294E+01 0.320280E-01 + geodesic : 0.309739E+01 0.294990E-01 + ffm_dgemm : 0.544031E+00 0.518125E-02 + fmf_dgemm : 0.227305E+01 0.216481E-01 + m_diagonalize : 0.544021E-01 0.518115E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.372095E+00 0.354376E-02 + local pseudopotentials : 0.606060E-03 0.577200E-05 + non-local pseudopotentials : 0.427373E+01 0.407022E-01 + hartree potentials : 0.167015E-01 0.159062E-03 + ion-ion interaction : 0.148618E+01 0.141541E-01 + structure factors : 0.123939E+00 0.118037E-02 + phase factors : 0.758171E-04 0.722068E-06 + masking and packing : 0.464578E+00 0.442455E-02 + queue fft : 0.488768E+01 0.465493E-01 + queue fft (serial) : 0.264489E+01 0.251894E-01 + queue fft (message passing): 0.182246E+01 0.173568E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:52 2011 <<< + Line search: + step= 0.90 grad=-8.5D-03 hess= 4.9D-02 energy= -208.492155 mode=bracket + new step= 0.09 predicted energy= -208.524202 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991466591972 48.00000000000001 8.5334080281995739E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.112 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.343 0.697 9.627 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.901 beta= 97.853 gamma= 89.043 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64153199 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085186805E+03 -0.33368E-03 0.57950E-01 + 20 -0.2085192859E+03 -0.47777E-05 0.16495E-04 + 30 -0.2085192962E+03 -0.14273E-06 0.27301E-06 + 40 -0.2085192965E+03 -0.41020E-08 0.59270E-08 + 50 -0.2085192965E+03 -0.78417E-09 0.12502E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085192965E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2412205362E+02 ( 0.50254E+00/electron) + hartree energy : 0.4611259435E+02 ( 0.96068E+00/electron) + exc-corr energy : -0.5250296789E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019105078E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1474597429E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1444045046E+03 ( -0.30084E+01/electron) + V_nl (planewave) : -0.3273653495E+01 ( -0.68201E-01/electron) + V_Coul (planewave) : 0.9222518870E+02 ( 0.19214E+01/electron) + V_xc. (planewave) : -0.6788471988E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364160065E+00 + + orbital energies: + 0.7042690E+00 ( 19.164eV) + 0.6117635E+00 ( 16.647eV) + 0.5774201E+00 ( 15.713eV) + 0.5624044E+00 ( 15.304eV) + 0.5566819E+00 ( 15.148eV) + 0.5463931E+00 ( 14.868eV) + 0.5419231E+00 ( 14.747eV) + 0.5418819E+00 ( 14.745eV) + 0.5282213E+00 ( 14.374eV) + 0.5136081E+00 ( 13.976eV) + 0.5051393E+00 ( 13.746eV) + 0.4960886E+00 ( 13.499eV) + 0.4709452E+00 ( 12.815eV) + 0.4643940E+00 ( 12.637eV) + 0.4633872E+00 ( 12.610eV) + 0.4299873E+00 ( 11.701eV) + 0.4256838E+00 ( 11.584eV) + 0.4180681E+00 ( 11.376eV) + 0.4017813E+00 ( 10.933eV) + 0.3882572E+00 ( 10.565eV) + 0.3603555E+00 ( 9.806eV) + 0.3532627E+00 ( 9.613eV) + 0.3406424E+00 ( 9.269eV) + 0.3262335E+00 ( 8.877eV) + 0.3206620E+00 ( 8.726eV) + 0.3197132E+00 ( 8.700eV) + 0.3155998E+00 ( 8.588eV) + 0.2984397E+00 ( 8.121eV) + 0.2728755E+00 ( 7.425eV) + 0.2338727E+00 ( 6.364eV) + 0.2116778E+00 ( 5.760eV) + 0.2028414E+00 ( 5.520eV) + 0.1847768E+00 ( 5.028eV) + 0.1813721E+00 ( 4.935eV) + 0.1660864E+00 ( 4.519eV) + 0.1523522E+00 ( 4.146eV) + -0.5867939E-01 ( -1.597eV) + -0.9382279E-01 ( -2.553eV) + -0.1141151E+00 ( -3.105eV) + -0.1283323E+00 ( -3.492eV) + -0.1373273E+00 ( -3.737eV) + -0.1423470E+00 ( -3.873eV) + -0.1751767E+00 ( -4.767eV) + -0.2281422E+00 ( -6.208eV) + -0.2530858E+00 ( -6.887eV) + -0.2836843E+00 ( -7.720eV) + -0.3139686E+00 ( -8.544eV) + -0.3993536E+00 ( -10.867eV) + + Total PSPW energy : -0.2085192965E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307717E+01 + main loop : 0.162276E+02 + epilogue : 0.378070E-01 + total : 0.193426E+02 + cputime/step: 0.159094E+00 ( 102 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.126033E+00 0.123561E-02 + dot products : 0.316318E+01 0.310116E-01 + geodesic : 0.311116E+01 0.305015E-01 + ffm_dgemm : 0.536616E+00 0.526094E-02 + fmf_dgemm : 0.233601E+01 0.229021E-01 + m_diagonalize : 0.529754E-01 0.519367E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.361678E+00 0.354586E-02 + local pseudopotentials : 0.557184E-03 0.546259E-05 + non-local pseudopotentials : 0.411831E+01 0.403756E-01 + hartree potentials : 0.159233E-01 0.156110E-03 + ion-ion interaction : 0.149112E+01 0.146189E-01 + structure factors : 0.119493E+00 0.117150E-02 + phase factors : 0.729561E-04 0.715256E-06 + masking and packing : 0.454507E+00 0.445595E-02 + queue fft : 0.475777E+01 0.466448E-01 + queue fft (serial) : 0.259500E+01 0.254412E-01 + queue fft (message passing): 0.177020E+01 0.173549E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.109 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.691 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.933 beta= 97.816 gamma= 89.072 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64140732 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085240077E+03 -0.25250E-05 0.38281E-03 + 20 -0.2085240122E+03 -0.35996E-07 0.12750E-06 + 30 -0.2085240123E+03 -0.10946E-08 0.27897E-08 + 40 -0.2085240123E+03 -0.66584E-09 0.51473E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085240123E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410634875E+02 ( 0.50222E+00/electron) + hartree energy : 0.4610564435E+02 ( 0.96053E+00/electron) + exc-corr energy : -0.5250347746E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019066595E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1474703153E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444088535E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3280981546E+01 ( -0.68354E-01/electron) + V_Coul (planewave) : 0.9221128869E+02 ( 0.19211E+01/electron) + V_xc. (planewave) : -0.6788542027E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365342293E+00 + + orbital energies: + 0.7045086E+00 ( 19.171eV) + 0.6119648E+00 ( 16.653eV) + 0.5774034E+00 ( 15.712eV) + 0.5621563E+00 ( 15.297eV) + 0.5563440E+00 ( 15.139eV) + 0.5465993E+00 ( 14.874eV) + 0.5416488E+00 ( 14.739eV) + 0.5414518E+00 ( 14.734eV) + 0.5276322E+00 ( 14.358eV) + 0.5134369E+00 ( 13.971eV) + 0.5050680E+00 ( 13.744eV) + 0.4961180E+00 ( 13.500eV) + 0.4711604E+00 ( 12.821eV) + 0.4642302E+00 ( 12.632eV) + 0.4628552E+00 ( 12.595eV) + 0.4295698E+00 ( 11.689eV) + 0.4254315E+00 ( 11.577eV) + 0.4179147E+00 ( 11.372eV) + 0.4016214E+00 ( 10.929eV) + 0.3876743E+00 ( 10.549eV) + 0.3600290E+00 ( 9.797eV) + 0.3532656E+00 ( 9.613eV) + 0.3404374E+00 ( 9.264eV) + 0.3261866E+00 ( 8.876eV) + 0.3206155E+00 ( 8.724eV) + 0.3196121E+00 ( 8.697eV) + 0.3151736E+00 ( 8.576eV) + 0.2982494E+00 ( 8.116eV) + 0.2724910E+00 ( 7.415eV) + 0.2338622E+00 ( 6.364eV) + 0.2117431E+00 ( 5.762eV) + 0.2025836E+00 ( 5.513eV) + 0.1847802E+00 ( 5.028eV) + 0.1813551E+00 ( 4.935eV) + 0.1657226E+00 ( 4.510eV) + 0.1519548E+00 ( 4.135eV) + -0.5918950E-01 ( -1.611eV) + -0.9385997E-01 ( -2.554eV) + -0.1140466E+00 ( -3.103eV) + -0.1281250E+00 ( -3.486eV) + -0.1374523E+00 ( -3.740eV) + -0.1423509E+00 ( -3.874eV) + -0.1753362E+00 ( -4.771eV) + -0.2283947E+00 ( -6.215eV) + -0.2530030E+00 ( -6.885eV) + -0.2839235E+00 ( -7.726eV) + -0.3144983E+00 ( -8.558eV) + -0.3994969E+00 ( -10.871eV) + + Total PSPW energy : -0.2085240123E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306146E+01 + main loop : 0.119632E+02 + epilogue : 0.372188E-01 + total : 0.150618E+02 + cputime/step: 0.161664E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.924292E-01 0.124904E-02 + dot products : 0.236849E+01 0.320067E-01 + geodesic : 0.216702E+01 0.292840E-01 + ffm_dgemm : 0.369017E+00 0.498672E-02 + fmf_dgemm : 0.159741E+01 0.215866E-01 + m_diagonalize : 0.370119E-01 0.500160E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261970E+00 0.354014E-02 + local pseudopotentials : 0.567198E-03 0.766484E-05 + non-local pseudopotentials : 0.310558E+01 0.419673E-01 + hartree potentials : 0.114825E-01 0.155169E-03 + ion-ion interaction : 0.118735E+01 0.160453E-01 + structure factors : 0.941298E-01 0.127202E-02 + phase factors : 0.681877E-04 0.921456E-06 + masking and packing : 0.330602E+00 0.446759E-02 + queue fft : 0.345911E+01 0.467448E-01 + queue fft (serial) : 0.185509E+01 0.250688E-01 + queue fft (message passing): 0.130930E+01 0.176933E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:26 2011 <<< +warning: line search wanted E= -208.524202 found E= -208.519296 Backtracked to alpha= 0.02 + + -------- + Step 81 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99169720 5.47984165 3.02746297 + 2 Si 14.0000 4.38969807 6.28812337 6.60037771 + 3 Si 14.0000 1.98006777 10.00162963 3.34569298 + 4 Si 14.0000 3.40132751 1.76633539 6.28214769 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.28651358 9.13145979 8.76078867 + 7 Mg 12.0000 4.09488169 2.63650523 0.86705200 + 8 O 8.0000 0.10740979 8.30472644 1.66652913 + 9 O 8.0000 5.27398548 3.46323857 7.96131155 + 10 O 8.0000 3.45948467 7.24882411 3.49883836 + 11 O 8.0000 1.92191061 4.51914091 6.12900232 + 12 O 8.0000 0.62939565 5.80792559 9.55461242 + 13 O 8.0000 4.75199962 5.96003942 0.07322825 + 14 O 8.0000 1.27922649 2.09928254 2.34266212 + 15 O 8.0000 4.10216879 9.66868247 7.28517856 + 16 O 8.0000 4.61343093 11.30457648 3.59119665 + 17 O 8.0000 0.76796435 0.46338854 6.03664402 + 18 O 8.0000 0.15875381 7.68703642 5.66095386 + 19 O 8.0000 5.22264146 4.08092859 3.96688681 + 20 H 1.0000 5.62755015 9.19099122 4.87435515 + 21 H 1.0000 -0.24615488 2.57697380 4.75348553 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.109 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.691 9.628 > + a= 6.719 b= 10.968 c= 9.745 + alpha= 85.933 beta= 97.816 gamma= 89.072 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:26 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.109 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.691 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.933 beta= 97.816 gamma= 89.072 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64140732 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085240123E+03 -0.31834E-09 0.31288E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085240123E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410634863E+02 ( 0.50222E+00/electron) + hartree energy : 0.4610564424E+02 ( 0.96053E+00/electron) + exc-corr energy : -0.5250347751E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019066595E+03 ( -0.96146E+01/ion) + + kinetic (planewave) : 0.1474703157E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444088536E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3280981633E+01 ( -0.68354E-01/electron) + V_Coul (planewave) : 0.9221128848E+02 ( 0.19211E+01/electron) + V_xc. (planewave) : -0.6788542033E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365342306E+00 + + orbital energies: + 0.7045086E+00 ( 19.171eV) + 0.6119648E+00 ( 16.653eV) + 0.5774033E+00 ( 15.712eV) + 0.5621563E+00 ( 15.297eV) + 0.5563440E+00 ( 15.139eV) + 0.5465993E+00 ( 14.874eV) + 0.5416488E+00 ( 14.739eV) + 0.5414518E+00 ( 14.734eV) + 0.5276322E+00 ( 14.358eV) + 0.5134368E+00 ( 13.971eV) + 0.5050680E+00 ( 13.744eV) + 0.4961180E+00 ( 13.500eV) + 0.4711604E+00 ( 12.821eV) + 0.4642302E+00 ( 12.632eV) + 0.4628552E+00 ( 12.595eV) + 0.4295698E+00 ( 11.689eV) + 0.4254315E+00 ( 11.577eV) + 0.4179147E+00 ( 11.372eV) + 0.4016214E+00 ( 10.929eV) + 0.3876742E+00 ( 10.549eV) + 0.3600290E+00 ( 9.797eV) + 0.3532656E+00 ( 9.613eV) + 0.3404374E+00 ( 9.264eV) + 0.3261867E+00 ( 8.876eV) + 0.3206155E+00 ( 8.724eV) + 0.3196120E+00 ( 8.697eV) + 0.3151736E+00 ( 8.576eV) + 0.2982494E+00 ( 8.116eV) + 0.2724910E+00 ( 7.415eV) + 0.2338622E+00 ( 6.364eV) + 0.2117431E+00 ( 5.762eV) + 0.2025836E+00 ( 5.513eV) + 0.1847802E+00 ( 5.028eV) + 0.1813551E+00 ( 4.935eV) + 0.1657226E+00 ( 4.510eV) + 0.1519548E+00 ( 4.135eV) + -0.5918950E-01 ( -1.611eV) + -0.9385997E-01 ( -2.554eV) + -0.1140466E+00 ( -3.103eV) + -0.1281250E+00 ( -3.486eV) + -0.1374523E+00 ( -3.740eV) + -0.1423509E+00 ( -3.874eV) + -0.1753362E+00 ( -4.771eV) + -0.2283947E+00 ( -6.215eV) + -0.2530030E+00 ( -6.885eV) + -0.2839235E+00 ( -7.726eV) + -0.3144983E+00 ( -8.558eV) + -0.3994969E+00 ( -10.871eV) + + Total PSPW energy : -0.2085240123E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00216 0.00223 0.00526 ) + 2 Si ( 0.00216 -0.00223 -0.00526 ) + 3 Si ( 0.00250 -0.00619 -0.00248 ) + 4 Si ( -0.00250 0.00619 0.00248 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00446 -0.00260 -0.00122 ) + 7 Mg ( 0.00446 0.00260 0.00122 ) + 8 O ( 0.00043 0.00706 -0.00458 ) + 9 O ( -0.00043 -0.00706 0.00458 ) + 10 O ( 0.00603 0.00545 -0.00438 ) + 11 O ( -0.00603 -0.00545 0.00438 ) + 12 O ( -0.00171 -0.00551 -0.00403 ) + 13 O ( 0.00171 0.00551 0.00403 ) + 14 O ( -0.00344 0.00095 -0.00306 ) + 15 O ( 0.00344 -0.00095 0.00306 ) + 16 O ( 0.00110 -0.01255 0.00448 ) + 17 O ( -0.00110 0.01255 -0.00448 ) + 18 O ( -0.00449 0.00081 -0.00888 ) + 19 O ( 0.00449 -0.00081 0.00888 ) + 20 H ( -0.00167 0.00158 0.00251 ) + 21 H ( 0.00167 -0.00158 -0.00251 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.356119E-01 + |F|/nion = 0.169581E-02 + max|Fatom|= 0.133729E-01 ( 0.688eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00622 -0.00971 0.01343 ) + ( -0.01822 0.00723 -0.01829 ) + ( 0.01966 -0.01638 0.00208 ) + =================================================== + |S| = 0.41121E-01 + pressure = 0.103E-02 au + = 0.303E+00 Mbar + = 0.303E+02 GPa + = 0.299E+06 atm + + + dE/da = -0.00652 + dE/db = 0.00723 + dE/dc = -0.00108 + dE/dalpha = 0.18135 + dE/dbeta = -0.13245 + dE/dgamma = 0.13147 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224542E+00 + main loop : 0.559610E+01 + epilogue : 0.367310E-01 + total : 0.585738E+01 + cputime/step: 0.139903E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.354300E-01 0.885749E-02 + dot products : 0.354665E+00 0.886663E-01 + geodesic : 0.481079E-01 0.120270E-01 + ffm_dgemm : 0.134382E-01 0.335956E-02 + fmf_dgemm : 0.437894E-01 0.109473E-01 + m_diagonalize : 0.241923E-02 0.604808E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141220E-01 0.353050E-02 + local pseudopotentials : 0.441289E-02 0.110322E-02 + non-local pseudopotentials : 0.590411E+00 0.147603E+00 + hartree potentials : 0.684977E-03 0.171244E-03 + ion-ion interaction : 0.124312E+01 0.310781E+00 + structure factors : 0.314529E-01 0.786322E-02 + phase factors : 0.681877E-04 0.170469E-04 + masking and packing : 0.450618E-01 0.112655E-01 + queue fft : 0.190326E+00 0.475816E-01 + queue fft (serial) : 0.100627E+00 0.251567E-01 + queue fft (message passing): 0.732462E-01 0.183116E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:32 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 81 -208.52401232 -1.8D-04 0.18135 0.05262 0.00008 0.00034 5537.0 + ok ok + + Forcing step in negative mode 1 eval=-4.4D+01 grad= 1.8D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99964704637082 48.00000000000000 3.5295362918219553E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.148 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.410 0.773 9.611 > + reciprocal: b1=< 0.935 0.000 0.137 > + b2=< -0.013 0.574 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.955 c= 9.745 + alpha= 85.450 beta= 98.218 gamma= 88.741 + omega= 707.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64303293 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084975527E+03 -0.12433E-03 0.17848E-01 + 20 -0.2084977742E+03 -0.17625E-05 0.54951E-05 + 30 -0.2084977782E+03 -0.57220E-07 0.11526E-06 + 40 -0.2084977783E+03 -0.15099E-08 0.24616E-08 + 50 -0.2084977783E+03 -0.83793E-09 0.14719E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084977783E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2425692802E+02 ( 0.50535E+00/electron) + hartree energy : 0.4607097027E+02 ( 0.95981E+00/electron) + exc-corr energy : -0.5251118681E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020673440E+03 ( -0.96223E+01/ion) + + kinetic (planewave) : 0.1474664284E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442000115E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3256634554E+01 ( -0.67847E-01/electron) + V_Coul (planewave) : 0.9214194053E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6789479480E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8355088118E+00 + + orbital energies: + 0.7033854E+00 ( 19.140eV) + 0.6110466E+00 ( 16.628eV) + 0.5783904E+00 ( 15.739eV) + 0.5641426E+00 ( 15.351eV) + 0.5605890E+00 ( 15.255eV) + 0.5466366E+00 ( 14.875eV) + 0.5450030E+00 ( 14.830eV) + 0.5442396E+00 ( 14.810eV) + 0.5312044E+00 ( 14.455eV) + 0.5159273E+00 ( 14.039eV) + 0.5054507E+00 ( 13.754eV) + 0.4958104E+00 ( 13.492eV) + 0.4718403E+00 ( 12.840eV) + 0.4663408E+00 ( 12.690eV) + 0.4648461E+00 ( 12.649eV) + 0.4325182E+00 ( 11.770eV) + 0.4277110E+00 ( 11.639eV) + 0.4205788E+00 ( 11.445eV) + 0.4028295E+00 ( 10.962eV) + 0.3908659E+00 ( 10.636eV) + 0.3624386E+00 ( 9.863eV) + 0.3537687E+00 ( 9.627eV) + 0.3422753E+00 ( 9.314eV) + 0.3275952E+00 ( 8.914eV) + 0.3210393E+00 ( 8.736eV) + 0.3202728E+00 ( 8.715eV) + 0.3178186E+00 ( 8.648eV) + 0.2997857E+00 ( 8.158eV) + 0.2752224E+00 ( 7.489eV) + 0.2348412E+00 ( 6.390eV) + 0.2115903E+00 ( 5.758eV) + 0.2051269E+00 ( 5.582eV) + 0.1849184E+00 ( 5.032eV) + 0.1829094E+00 ( 4.977eV) + 0.1673604E+00 ( 4.554eV) + 0.1548939E+00 ( 4.215eV) + -0.5579067E-01 ( -1.518eV) + -0.9335381E-01 ( -2.540eV) + -0.1136873E+00 ( -3.094eV) + -0.1288514E+00 ( -3.506eV) + -0.1356029E+00 ( -3.690eV) + -0.1423690E+00 ( -3.874eV) + -0.1738640E+00 ( -4.731eV) + -0.2259730E+00 ( -6.149eV) + -0.2524147E+00 ( -6.869eV) + -0.2823782E+00 ( -7.684eV) + -0.3103263E+00 ( -8.444eV) + -0.3981380E+00 ( -10.834eV) + + Total PSPW energy : -0.2084977783E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307062E+01 + main loop : 0.155488E+02 + epilogue : 0.368750E-01 + total : 0.186563E+02 + cputime/step: 0.160297E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.120720E+00 0.124454E-02 + dot products : 0.305281E+01 0.314723E-01 + geodesic : 0.279299E+01 0.287938E-01 + ffm_dgemm : 0.494743E+00 0.510044E-02 + fmf_dgemm : 0.213183E+01 0.219776E-01 + m_diagonalize : 0.496151E-01 0.511496E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342268E+00 0.352854E-02 + local pseudopotentials : 0.566006E-03 0.583511E-05 + non-local pseudopotentials : 0.404201E+01 0.416702E-01 + hartree potentials : 0.157533E-01 0.162405E-03 + ion-ion interaction : 0.148263E+01 0.152849E-01 + structure factors : 0.119026E+00 0.122707E-02 + phase factors : 0.629425E-04 0.648892E-06 + masking and packing : 0.431159E+00 0.444493E-02 + queue fft : 0.457425E+01 0.471573E-01 + queue fft (serial) : 0.244802E+01 0.252373E-01 + queue fft (message passing): 0.173142E+01 0.178496E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:51 2011 <<< + Line search: + step= 0.90 grad=-6.1D-03 hess= 3.9D-02 energy= -208.497778 mode=bracket + new step= 0.08 predicted energy= -208.524252 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991352199793 48.00000000000000 8.6478002074841243E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.112 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.343 0.698 9.626 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.010 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.891 beta= 97.851 gamma= 89.043 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64154599 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085190659E+03 -0.10766E-03 0.14941E-01 + 20 -0.2085192586E+03 -0.15209E-05 0.48701E-05 + 30 -0.2085192620E+03 -0.48818E-07 0.92099E-07 + 40 -0.2085192622E+03 -0.13506E-08 0.20613E-08 + 50 -0.2085192622E+03 -0.81147E-09 0.38251E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085192622E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2411921623E+02 ( 0.50248E+00/electron) + hartree energy : 0.4609952166E+02 ( 0.96041E+00/electron) + exc-corr energy : -0.5250349064E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019208372E+03 ( -0.96153E+01/ion) + + kinetic (planewave) : 0.1474623157E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1443820937E+03 ( -0.30080E+01/electron) + V_nl (planewave) : -0.3274677976E+01 ( -0.68222E-01/electron) + V_Coul (planewave) : 0.9219904332E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788537112E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364381020E+00 + + orbital energies: + 0.7044464E+00 ( 19.169eV) + 0.6118246E+00 ( 16.649eV) + 0.5774263E+00 ( 15.713eV) + 0.5624003E+00 ( 15.304eV) + 0.5565797E+00 ( 15.145eV) + 0.5465394E+00 ( 14.872eV) + 0.5418103E+00 ( 14.744eV) + 0.5417381E+00 ( 14.742eV) + 0.5281101E+00 ( 14.371eV) + 0.5137043E+00 ( 13.979eV) + 0.5051158E+00 ( 13.745eV) + 0.4961541E+00 ( 13.501eV) + 0.4710498E+00 ( 12.818eV) + 0.4643369E+00 ( 12.635eV) + 0.4632578E+00 ( 12.606eV) + 0.4299130E+00 ( 11.699eV) + 0.4255808E+00 ( 11.581eV) + 0.4181188E+00 ( 11.378eV) + 0.4017350E+00 ( 10.932eV) + 0.3881490E+00 ( 10.562eV) + 0.3603179E+00 ( 9.805eV) + 0.3532391E+00 ( 9.612eV) + 0.3406640E+00 ( 9.270eV) + 0.3263073E+00 ( 8.879eV) + 0.3206499E+00 ( 8.725eV) + 0.3196736E+00 ( 8.699eV) + 0.3154971E+00 ( 8.585eV) + 0.2983560E+00 ( 8.119eV) + 0.2727592E+00 ( 7.422eV) + 0.2338882E+00 ( 6.364eV) + 0.2116758E+00 ( 5.760eV) + 0.2027601E+00 ( 5.517eV) + 0.1847761E+00 ( 5.028eV) + 0.1814506E+00 ( 4.938eV) + 0.1659225E+00 ( 4.515eV) + 0.1521632E+00 ( 4.141eV) + -0.5892154E-01 ( -1.603eV) + -0.9375467E-01 ( -2.551eV) + -0.1140610E+00 ( -3.104eV) + -0.1282112E+00 ( -3.489eV) + -0.1373485E+00 ( -3.737eV) + -0.1423508E+00 ( -3.874eV) + -0.1752530E+00 ( -4.769eV) + -0.2282108E+00 ( -6.210eV) + -0.2529887E+00 ( -6.884eV) + -0.2838092E+00 ( -7.723eV) + -0.3141697E+00 ( -8.549eV) + -0.3994037E+00 ( -10.868eV) + + Total PSPW energy : -0.2085192622E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307605E+01 + main loop : 0.153950E+02 + epilogue : 0.376978E-01 + total : 0.185087E+02 + cputime/step: 0.163776E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116838E+00 0.124296E-02 + dot products : 0.301195E+01 0.320420E-01 + geodesic : 0.283956E+01 0.302081E-01 + ffm_dgemm : 0.492371E+00 0.523799E-02 + fmf_dgemm : 0.217808E+01 0.231711E-01 + m_diagonalize : 0.486479E-01 0.517531E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332930E+00 0.354180E-02 + local pseudopotentials : 0.574827E-03 0.611518E-05 + non-local pseudopotentials : 0.401373E+01 0.426993E-01 + hartree potentials : 0.152864E-01 0.162622E-03 + ion-ion interaction : 0.148622E+01 0.158108E-01 + structure factors : 0.117550E+00 0.125053E-02 + phase factors : 0.708103E-04 0.753301E-06 + masking and packing : 0.415135E+00 0.441633E-02 + queue fft : 0.441030E+01 0.469181E-01 + queue fft (serial) : 0.236676E+01 0.251783E-01 + queue fft (message passing): 0.166895E+01 0.177548E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.110 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.338 0.693 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.923 beta= 97.825 gamma= 89.065 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144194 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085189036E+03 -0.50204E-06 0.76038E-04 + 20 -0.2085189045E+03 -0.64288E-08 0.20580E-07 + 30 -0.2085189045E+03 -0.69306E-09 0.26763E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085189045E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2411008923E+02 ( 0.50229E+00/electron) + hartree energy : 0.4610045046E+02 ( 0.96043E+00/electron) + exc-corr energy : -0.5250267425E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019102076E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1474579322E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1443910650E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3273340374E+01 ( -0.68195E-01/electron) + V_Coul (planewave) : 0.9220090092E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788433853E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364951354E+00 + + orbital energies: + 0.7045179E+00 ( 19.171eV) + 0.6118717E+00 ( 16.650eV) + 0.5773568E+00 ( 15.711eV) + 0.5623378E+00 ( 15.302eV) + 0.5564421E+00 ( 15.142eV) + 0.5465307E+00 ( 14.872eV) + 0.5416108E+00 ( 14.738eV) + 0.5415920E+00 ( 14.738eV) + 0.5278853E+00 ( 14.365eV) + 0.5135403E+00 ( 13.974eV) + 0.5050895E+00 ( 13.744eV) + 0.4961454E+00 ( 13.501eV) + 0.4710813E+00 ( 12.819eV) + 0.4642125E+00 ( 12.632eV) + 0.4630568E+00 ( 12.601eV) + 0.4297326E+00 ( 11.694eV) + 0.4254630E+00 ( 11.578eV) + 0.4179965E+00 ( 11.374eV) + 0.4016750E+00 ( 10.930eV) + 0.3879737E+00 ( 10.557eV) + 0.3601815E+00 ( 9.801eV) + 0.3532614E+00 ( 9.613eV) + 0.3405359E+00 ( 9.267eV) + 0.3262422E+00 ( 8.878eV) + 0.3206426E+00 ( 8.725eV) + 0.3196054E+00 ( 8.697eV) + 0.3153305E+00 ( 8.581eV) + 0.2982517E+00 ( 8.116eV) + 0.2726220E+00 ( 7.418eV) + 0.2338227E+00 ( 6.363eV) + 0.2116762E+00 ( 5.760eV) + 0.2026000E+00 ( 5.513eV) + 0.1847591E+00 ( 5.028eV) + 0.1813459E+00 ( 4.935eV) + 0.1658338E+00 ( 4.513eV) + 0.1519632E+00 ( 4.135eV) + -0.5915162E-01 ( -1.610eV) + -0.9379530E-01 ( -2.552eV) + -0.1141028E+00 ( -3.105eV) + -0.1281822E+00 ( -3.488eV) + -0.1374771E+00 ( -3.741eV) + -0.1423700E+00 ( -3.874eV) + -0.1753660E+00 ( -4.772eV) + -0.2283712E+00 ( -6.214eV) + -0.2530397E+00 ( -6.886eV) + -0.2839239E+00 ( -7.726eV) + -0.3144560E+00 ( -8.557eV) + -0.3995052E+00 ( -10.871eV) + + Total PSPW energy : -0.2085189045E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306094E+01 + main loop : 0.981714E+01 + epilogue : 0.368841E-01 + total : 0.129150E+02 + cputime/step: 0.160937E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.768833E-01 0.126038E-02 + dot products : 0.191257E+01 0.313536E-01 + geodesic : 0.168687E+01 0.276537E-01 + ffm_dgemm : 0.313083E+00 0.513251E-02 + fmf_dgemm : 0.138402E+01 0.226888E-01 + m_diagonalize : 0.309923E-01 0.508070E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215938E+00 0.353997E-02 + local pseudopotentials : 0.563145E-03 0.923188E-05 + non-local pseudopotentials : 0.264028E+01 0.432833E-01 + hartree potentials : 0.990582E-02 0.162390E-03 + ion-ion interaction : 0.891899E+00 0.146213E-01 + structure factors : 0.735636E-01 0.120596E-02 + phase factors : 0.641346E-04 0.105139E-05 + masking and packing : 0.272854E+00 0.447301E-02 + queue fft : 0.285643E+01 0.468268E-01 + queue fft (serial) : 0.153440E+01 0.251541E-01 + queue fft (message passing): 0.107900E+01 0.176886E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.108 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.335 0.689 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.944 beta= 97.807 gamma= 89.079 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64137273 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085238904E+03 -0.39764E-06 0.40299E-04 + 20 -0.2085238911E+03 -0.82739E-08 0.27697E-07 + 30 -0.2085238912E+03 -0.83691E-09 0.81954E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085238912E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2410331318E+02 ( 0.50215E+00/electron) + hartree energy : 0.4610596729E+02 ( 0.96054E+00/electron) + exc-corr energy : -0.5250321060E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019031091E+03 ( -0.96144E+01/ion) + + kinetic (planewave) : 0.1474688868E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1444118873E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3280538280E+01 ( -0.68345E-01/electron) + V_Coul (planewave) : 0.9221193458E+02 ( 0.19211E+01/electron) + V_xc. (planewave) : -0.6788508265E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365532303E+00 + + orbital energies: + 0.7045331E+00 ( 19.171eV) + 0.6119814E+00 ( 16.653eV) + 0.5773805E+00 ( 15.711eV) + 0.5621377E+00 ( 15.297eV) + 0.5563001E+00 ( 15.138eV) + 0.5465970E+00 ( 14.874eV) + 0.5415826E+00 ( 14.737eV) + 0.5414026E+00 ( 14.732eV) + 0.5275566E+00 ( 14.356eV) + 0.5133823E+00 ( 13.970eV) + 0.5050594E+00 ( 13.743eV) + 0.4961143E+00 ( 13.500eV) + 0.4711742E+00 ( 12.821eV) + 0.4641863E+00 ( 12.631eV) + 0.4627874E+00 ( 12.593eV) + 0.4295091E+00 ( 11.688eV) + 0.4253926E+00 ( 11.576eV) + 0.4178740E+00 ( 11.371eV) + 0.4016018E+00 ( 10.928eV) + 0.3876158E+00 ( 10.548eV) + 0.3599825E+00 ( 9.796eV) + 0.3532734E+00 ( 9.613eV) + 0.3403943E+00 ( 9.263eV) + 0.3261655E+00 ( 8.875eV) + 0.3206129E+00 ( 8.724eV) + 0.3195886E+00 ( 8.697eV) + 0.3151178E+00 ( 8.575eV) + 0.2982146E+00 ( 8.115eV) + 0.2724453E+00 ( 7.414eV) + 0.2338406E+00 ( 6.363eV) + 0.2117434E+00 ( 5.762eV) + 0.2025306E+00 ( 5.511eV) + 0.1847745E+00 ( 5.028eV) + 0.1813203E+00 ( 4.934eV) + 0.1656927E+00 ( 4.509eV) + 0.1518877E+00 ( 4.133eV) + -0.5926648E-01 ( -1.613eV) + -0.9387324E-01 ( -2.554eV) + -0.1140605E+00 ( -3.104eV) + -0.1281151E+00 ( -3.486eV) + -0.1374948E+00 ( -3.741eV) + -0.1423575E+00 ( -3.874eV) + -0.1753741E+00 ( -4.772eV) + -0.2284477E+00 ( -6.216eV) + -0.2530199E+00 ( -6.885eV) + -0.2839620E+00 ( -7.727eV) + -0.3145943E+00 ( -8.561eV) + -0.3995311E+00 ( -10.872eV) + + Total PSPW energy : -0.2085238912E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306471E+01 + main loop : 0.978657E+01 + epilogue : 0.360651E-01 + total : 0.128873E+02 + cputime/step: 0.163109E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.756299E-01 0.126050E-02 + dot products : 0.194152E+01 0.323587E-01 + geodesic : 0.178736E+01 0.297894E-01 + ffm_dgemm : 0.325899E+00 0.543164E-02 + fmf_dgemm : 0.138347E+01 0.230579E-01 + m_diagonalize : 0.322235E-01 0.537058E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212373E+00 0.353955E-02 + local pseudopotentials : 0.565052E-03 0.941753E-05 + non-local pseudopotentials : 0.253598E+01 0.422664E-01 + hartree potentials : 0.991535E-02 0.165256E-03 + ion-ion interaction : 0.891630E+00 0.148605E-01 + structure factors : 0.733752E-01 0.122292E-02 + phase factors : 0.741482E-04 0.123580E-05 + masking and packing : 0.271905E+00 0.453176E-02 + queue fft : 0.282411E+01 0.470685E-01 + queue fft (serial) : 0.150529E+01 0.250882E-01 + queue fft (message passing): 0.107628E+01 0.179381E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995522220919 47.99999999999999 4.4777790805028417E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.110 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.338 0.693 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.923 beta= 97.825 gamma= 89.065 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144194 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085189053E+03 -0.32653E-06 0.38507E-04 + 20 -0.2085189059E+03 -0.69926E-08 0.23330E-07 + 30 -0.2085189059E+03 -0.69387E-09 0.66282E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085189059E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2410999843E+02 ( 0.50229E+00/electron) + hartree energy : 0.4610016719E+02 ( 0.96042E+00/electron) + exc-corr energy : -0.5250267541E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019104015E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1474579631E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1443905680E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3273391215E+01 ( -0.68196E-01/electron) + V_Coul (planewave) : 0.9220033437E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788433978E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364957855E+00 + + orbital energies: + 0.7045213E+00 ( 19.171eV) + 0.6118672E+00 ( 16.650eV) + 0.5773583E+00 ( 15.711eV) + 0.5623376E+00 ( 15.302eV) + 0.5564400E+00 ( 15.142eV) + 0.5465311E+00 ( 14.872eV) + 0.5416103E+00 ( 14.738eV) + 0.5415879E+00 ( 14.737eV) + 0.5278830E+00 ( 14.365eV) + 0.5135452E+00 ( 13.974eV) + 0.5050871E+00 ( 13.744eV) + 0.4961441E+00 ( 13.501eV) + 0.4710873E+00 ( 12.819eV) + 0.4642079E+00 ( 12.632eV) + 0.4630557E+00 ( 12.600eV) + 0.4297317E+00 ( 11.694eV) + 0.4254554E+00 ( 11.577eV) + 0.4179946E+00 ( 11.374eV) + 0.4016758E+00 ( 10.930eV) + 0.3879739E+00 ( 10.557eV) + 0.3601794E+00 ( 9.801eV) + 0.3532604E+00 ( 9.613eV) + 0.3405368E+00 ( 9.267eV) + 0.3262429E+00 ( 8.878eV) + 0.3206424E+00 ( 8.725eV) + 0.3196042E+00 ( 8.697eV) + 0.3153292E+00 ( 8.581eV) + 0.2982513E+00 ( 8.116eV) + 0.2726175E+00 ( 7.418eV) + 0.2338240E+00 ( 6.363eV) + 0.2116749E+00 ( 5.760eV) + 0.2025989E+00 ( 5.513eV) + 0.1847556E+00 ( 5.027eV) + 0.1813469E+00 ( 4.935eV) + 0.1658306E+00 ( 4.513eV) + 0.1519623E+00 ( 4.135eV) + -0.5915306E-01 ( -1.610eV) + -0.9379491E-01 ( -2.552eV) + -0.1141041E+00 ( -3.105eV) + -0.1281826E+00 ( -3.488eV) + -0.1374775E+00 ( -3.741eV) + -0.1423683E+00 ( -3.874eV) + -0.1753705E+00 ( -4.772eV) + -0.2283732E+00 ( -6.214eV) + -0.2530358E+00 ( -6.886eV) + -0.2839304E+00 ( -7.726eV) + -0.3144570E+00 ( -8.557eV) + -0.3995060E+00 ( -10.871eV) + + Total PSPW energy : -0.2085189059E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307554E+01 + main loop : 0.950872E+01 + epilogue : 0.373540E-01 + total : 0.126216E+02 + cputime/step: 0.153366E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.776169E-01 0.125189E-02 + dot products : 0.176439E+01 0.284579E-01 + geodesic : 0.169233E+01 0.272956E-01 + ffm_dgemm : 0.324846E+00 0.523944E-02 + fmf_dgemm : 0.138374E+01 0.223184E-01 + m_diagonalize : 0.319781E-01 0.515776E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.219876E+00 0.354639E-02 + local pseudopotentials : 0.550032E-03 0.887148E-05 + non-local pseudopotentials : 0.237676E+01 0.383348E-01 + hartree potentials : 0.946450E-02 0.152653E-03 + ion-ion interaction : 0.891960E+00 0.143865E-01 + structure factors : 0.703063E-01 0.113397E-02 + phase factors : 0.557899E-04 0.899838E-06 + masking and packing : 0.278693E+00 0.449505E-02 + queue fft : 0.286041E+01 0.461356E-01 + queue fft (serial) : 0.157673E+01 0.254312E-01 + queue fft (message passing): 0.104905E+01 0.169201E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:48 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.110 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.338 0.693 9.627 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.923 beta= 97.825 gamma= 89.065 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64144194 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085189087E+03 -0.13256E-08 0.30137E-06 + 20 -0.2085189087E+03 -0.84829E-09 0.49100E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085189087E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2410987793E+02 ( 0.50229E+00/electron) + hartree energy : 0.4609966336E+02 ( 0.96041E+00/electron) + exc-corr energy : -0.5250268184E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019107893E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1474580006E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1443896891E+03 ( -0.30081E+01/electron) + V_nl (planewave) : -0.3273412418E+01 ( -0.68196E-01/electron) + V_Coul (planewave) : 0.9219932672E+02 ( 0.19208E+01/electron) + V_xc. (planewave) : -0.6788434784E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364966442E+00 + + orbital energies: + 0.7045245E+00 ( 19.171eV) + 0.6118592E+00 ( 16.650eV) + 0.5773614E+00 ( 15.711eV) + 0.5623380E+00 ( 15.302eV) + 0.5564358E+00 ( 15.142eV) + 0.5465324E+00 ( 14.872eV) + 0.5416097E+00 ( 14.738eV) + 0.5415801E+00 ( 14.737eV) + 0.5278790E+00 ( 14.364eV) + 0.5135559E+00 ( 13.975eV) + 0.5050828E+00 ( 13.744eV) + 0.4961415E+00 ( 13.501eV) + 0.4711004E+00 ( 12.819eV) + 0.4641998E+00 ( 12.632eV) + 0.4630544E+00 ( 12.600eV) + 0.4297303E+00 ( 11.694eV) + 0.4254426E+00 ( 11.577eV) + 0.4179910E+00 ( 11.374eV) + 0.4016771E+00 ( 10.930eV) + 0.3879750E+00 ( 10.557eV) + 0.3601756E+00 ( 9.801eV) + 0.3532586E+00 ( 9.613eV) + 0.3405387E+00 ( 9.267eV) + 0.3262442E+00 ( 8.878eV) + 0.3206429E+00 ( 8.725eV) + 0.3196024E+00 ( 8.697eV) + 0.3153272E+00 ( 8.581eV) + 0.2982508E+00 ( 8.116eV) + 0.2726096E+00 ( 7.418eV) + 0.2338273E+00 ( 6.363eV) + 0.2116738E+00 ( 5.760eV) + 0.2025984E+00 ( 5.513eV) + 0.1847493E+00 ( 5.027eV) + 0.1813504E+00 ( 4.935eV) + 0.1658258E+00 ( 4.512eV) + 0.1519608E+00 ( 4.135eV) + -0.5915595E-01 ( -1.610eV) + -0.9379387E-01 ( -2.552eV) + -0.1141047E+00 ( -3.105eV) + -0.1281837E+00 ( -3.488eV) + -0.1374763E+00 ( -3.741eV) + -0.1423648E+00 ( -3.874eV) + -0.1753790E+00 ( -4.772eV) + -0.2283759E+00 ( -6.214eV) + -0.2530269E+00 ( -6.885eV) + -0.2839416E+00 ( -7.727eV) + -0.3144591E+00 ( -8.557eV) + -0.3995060E+00 ( -10.871eV) + + Total PSPW energy : -0.2085189087E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225766E+00 + main loop : 0.454812E+01 + epilogue : 0.378728E-01 + total : 0.481176E+01 + cputime/step: 0.174928E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.346372E-01 0.133220E-02 + dot products : 0.853667E+00 0.328334E-01 + geodesic : 0.715382E+00 0.275147E-01 + ffm_dgemm : 0.132876E+00 0.511060E-02 + fmf_dgemm : 0.571394E+00 0.219767E-01 + m_diagonalize : 0.134990E-01 0.519193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.920584E-01 0.354071E-02 + local pseudopotentials : 0.560999E-03 0.215769E-04 + non-local pseudopotentials : 0.120318E+01 0.462760E-01 + hartree potentials : 0.424409E-02 0.163234E-03 + ion-ion interaction : 0.594200E+00 0.228539E-01 + structure factors : 0.412662E-01 0.158716E-02 + phase factors : 0.638962E-04 0.245755E-05 + masking and packing : 0.124952E+00 0.480583E-02 + queue fft : 0.122859E+01 0.472534E-01 + queue fft (serial) : 0.655561E+00 0.252139E-01 + queue fft (message passing): 0.467894E+00 0.179959E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:53 2011 <<< +warning: line search wanted E= -208.524252 found E= -208.519262 Giving up search, set alpha= 0.01 + + -------- + Step 82 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99135608 5.48020615 3.02750806 + 2 Si 14.0000 4.38930688 6.28892712 6.60015857 + 3 Si 14.0000 1.97989012 10.00186235 3.34557912 + 4 Si 14.0000 3.40077284 1.76727092 6.28208751 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.28568615 9.13224209 8.76056740 + 7 Mg 12.0000 4.09497681 2.63689118 0.86709923 + 8 O 8.0000 0.10725114 8.30484665 1.66647791 + 9 O 8.0000 5.27341182 3.46428662 7.96118872 + 10 O 8.0000 3.45940897 7.24918899 3.49858506 + 11 O 8.0000 1.92125398 4.51994428 6.12908157 + 12 O 8.0000 0.62858537 5.80877987 9.55442968 + 13 O 8.0000 4.75207759 5.96035340 0.07323695 + 14 O 8.0000 1.27898498 2.09981655 2.34242404 + 15 O 8.0000 4.10167798 9.66931672 7.28524259 + 16 O 8.0000 4.61321150 11.30493544 3.59127394 + 17 O 8.0000 0.76745146 0.46419783 6.03639269 + 18 O 8.0000 0.15826040 7.68754020 5.66060670 + 19 O 8.0000 5.22240256 4.08159307 3.96705993 + 20 H 1.0000 5.62705965 9.19216327 4.87421798 + 21 H 1.0000 -0.24639669 2.57697000 4.75344865 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.109 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.692 9.628 > + a= 6.719 b= 10.968 c= 9.745 + alpha= 85.928 beta= 97.820 gamma= 89.068 + omega= 709.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.109 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.337 0.692 9.628 > + reciprocal: b1=< 0.935 0.000 0.130 > + b2=< -0.009 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.968 c= 9.745 + alpha= 85.928 beta= 97.820 gamma= 89.068 + omega= 709.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64142463 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188426E+03 -0.13598E-07 0.23171E-05 + 20 -0.2085188427E+03 -0.86457E-09 0.49314E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188427E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2410856799E+02 ( 0.50226E+00/electron) + hartree energy : 0.4610060542E+02 ( 0.96043E+00/electron) + exc-corr energy : -0.5250253976E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019084338E+03 ( -0.96147E+01/ion) + + kinetic (planewave) : 0.1474572222E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1443925617E+03 ( -0.30082E+01/electron) + V_nl (planewave) : -0.3273135003E+01 ( -0.68190E-01/electron) + V_Coul (planewave) : 0.9220121083E+02 ( 0.19209E+01/electron) + V_xc. (planewave) : -0.6788416836E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8365046647E+00 + + orbital energies: + 0.7045303E+00 ( 19.171eV) + 0.6118796E+00 ( 16.650eV) + 0.5773452E+00 ( 15.710eV) + 0.5623277E+00 ( 15.302eV) + 0.5564196E+00 ( 15.141eV) + 0.5465294E+00 ( 14.872eV) + 0.5415775E+00 ( 14.737eV) + 0.5415676E+00 ( 14.737eV) + 0.5278479E+00 ( 14.364eV) + 0.5135126E+00 ( 13.973eV) + 0.5050852E+00 ( 13.744eV) + 0.4961438E+00 ( 13.501eV) + 0.4710873E+00 ( 12.819eV) + 0.4641909E+00 ( 12.631eV) + 0.4630233E+00 ( 12.600eV) + 0.4297024E+00 ( 11.693eV) + 0.4254429E+00 ( 11.577eV) + 0.4179763E+00 ( 11.374eV) + 0.4016653E+00 ( 10.930eV) + 0.3879445E+00 ( 10.557eV) + 0.3601586E+00 ( 9.800eV) + 0.3532651E+00 ( 9.613eV) + 0.3405147E+00 ( 9.266eV) + 0.3262317E+00 ( 8.877eV) + 0.3206413E+00 ( 8.725eV) + 0.3195937E+00 ( 8.697eV) + 0.3153027E+00 ( 8.580eV) + 0.2982345E+00 ( 8.115eV) + 0.2725990E+00 ( 7.418eV) + 0.2338117E+00 ( 6.362eV) + 0.2116762E+00 ( 5.760eV) + 0.2025732E+00 ( 5.512eV) + 0.1847562E+00 ( 5.028eV) + 0.1813283E+00 ( 4.934eV) + 0.1658189E+00 ( 4.512eV) + 0.1519301E+00 ( 4.134eV) + -0.5918957E-01 ( -1.611eV) + -0.9380200E-01 ( -2.553eV) + -0.1141103E+00 ( -3.105eV) + -0.1281771E+00 ( -3.488eV) + -0.1374989E+00 ( -3.742eV) + -0.1423730E+00 ( -3.874eV) + -0.1753851E+00 ( -4.773eV) + -0.2283981E+00 ( -6.215eV) + -0.2530482E+00 ( -6.886eV) + -0.2839435E+00 ( -7.727eV) + -0.3145033E+00 ( -8.558eV) + -0.3995224E+00 ( -10.872eV) + + Total PSPW energy : -0.2085188427E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00168 0.00202 0.00672 ) + 2 Si ( 0.00168 -0.00202 -0.00672 ) + 3 Si ( 0.00264 -0.00616 -0.00221 ) + 4 Si ( -0.00264 0.00616 0.00221 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00443 -0.00259 -0.00121 ) + 7 Mg ( 0.00443 0.00259 0.00121 ) + 8 O ( -0.00101 0.00736 -0.00841 ) + 9 O ( 0.00101 -0.00736 0.00841 ) + 10 O ( 0.00381 0.00620 -0.01194 ) + 11 O ( -0.00381 -0.00620 0.01194 ) + 12 O ( -0.00092 -0.00574 -0.00173 ) + 13 O ( 0.00092 0.00574 0.00173 ) + 14 O ( -0.00327 0.00072 -0.00180 ) + 15 O ( 0.00327 -0.00072 0.00180 ) + 16 O ( -0.00074 -0.01190 -0.00120 ) + 17 O ( 0.00074 0.01190 0.00120 ) + 18 O ( -0.00587 0.00139 -0.01291 ) + 19 O ( 0.00587 -0.00139 0.01291 ) + 20 H ( -0.00194 0.00162 0.00148 ) + 21 H ( 0.00194 -0.00162 -0.00148 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.414123E-01 + |F|/nion = 0.197201E-02 + max|Fatom|= 0.142487E-01 ( 0.733eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00661 -0.00968 0.01375 ) + ( -0.01811 0.00682 -0.01817 ) + ( 0.02029 -0.01633 0.00295 ) + =================================================== + |S| = 0.41450E-01 + pressure = 0.105E-02 au + = 0.310E+00 Mbar + = 0.310E+02 GPa + = 0.306E+06 atm + + + dE/da = -0.00691 + dE/db = 0.00682 + dE/dc = -0.00026 + dE/dalpha = 0.18087 + dE/dbeta = -0.13668 + dE/dgamma = 0.13106 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304524E+01 + main loop : 0.106648E+02 + epilogue : 0.381110E-01 + total : 0.137481E+02 + cputime/step: 0.280652E+00 ( 38 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.743334E-01 0.195614E-02 + dot products : 0.137772E+01 0.362557E-01 + geodesic : 0.106404E+01 0.280009E-01 + ffm_dgemm : 0.190430E+00 0.501131E-02 + fmf_dgemm : 0.834844E+00 0.219696E-01 + m_diagonalize : 0.194905E-01 0.512907E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.134082E+00 0.352848E-02 + local pseudopotentials : 0.429320E-02 0.112979E-03 + non-local pseudopotentials : 0.189845E+01 0.499592E-01 + hartree potentials : 0.611973E-02 0.161045E-03 + ion-ion interaction : 0.153987E+01 0.405230E-01 + structure factors : 0.621316E-01 0.163504E-02 + phase factors : 0.748634E-04 0.197009E-05 + masking and packing : 0.187302E+00 0.492900E-02 + queue fft : 0.175053E+01 0.460665E-01 + queue fft (serial) : 0.951360E+00 0.250358E-01 + queue fft (message passing): 0.651389E+00 0.171418E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:07 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 82 -208.51884267 5.2D-03 0.18087 0.05807 0.00003 0.00014 5631.2 + ok ok + + Forcing step in negative mode 1 eval=-1.0D+04 grad= 2.1D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-2.0D+02 grad= 1.6D-01 step=-9.0D-03 + Forcing step in negative mode 3 eval=-3.3D+01 grad=-2.5D-01 step= 9.0D-03 + Taking step in negative mode 4 eval=-8.4D+00 grad=-1.2D-01 step= 1.4D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99944568192393 48.00000000000000 5.5431807606964867E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.230 0.000 > + a2=< 0.000 10.958 0.000 > + a3=< -1.413 0.741 9.613 > + reciprocal: b1=< 0.935 0.000 0.137 > + b2=< -0.020 0.573 -0.047 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.723 b= 10.958 c= 9.745 + alpha= 85.638 beta= 98.182 gamma= 88.042 + omega= 707.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64280111 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084894750E+03 -0.11643E-03 0.11070E-01 + 20 -0.2084896835E+03 -0.20867E-05 0.65693E-05 + 30 -0.2084896890E+03 -0.85597E-07 0.19187E-06 + 40 -0.2084896892E+03 -0.26389E-08 0.37352E-08 + 50 -0.2084896892E+03 -0.93866E-09 0.53346E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084896892E+03 ( -0.99281E+01/ion) + total orbital energy: 0.2425668437E+02 ( 0.50535E+00/electron) + hartree energy : 0.4587162456E+02 ( 0.95566E+00/electron) + exc-corr energy : -0.5251078671E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2022575450E+03 ( -0.96313E+01/ion) + + kinetic (planewave) : 0.1474553843E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1437888320E+03 ( -0.29956E+01/electron) + V_nl (planewave) : -0.3259534397E+01 ( -0.67907E-01/electron) + V_Coul (planewave) : 0.9174324912E+02 ( 0.19113E+01/electron) + V_xc. (planewave) : -0.6789358268E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8354981442E+00 + + orbital energies: + 0.7055789E+00 ( 19.200eV) + 0.6129164E+00 ( 16.678eV) + 0.5798328E+00 ( 15.778eV) + 0.5661616E+00 ( 15.406eV) + 0.5581982E+00 ( 15.189eV) + 0.5470992E+00 ( 14.887eV) + 0.5442518E+00 ( 14.810eV) + 0.5408401E+00 ( 14.717eV) + 0.5292263E+00 ( 14.401eV) + 0.5182773E+00 ( 14.103eV) + 0.5063255E+00 ( 13.778eV) + 0.4982137E+00 ( 13.557eV) + 0.4684843E+00 ( 12.748eV) + 0.4669689E+00 ( 12.707eV) + 0.4653796E+00 ( 12.664eV) + 0.4332135E+00 ( 11.788eV) + 0.4256123E+00 ( 11.582eV) + 0.4211155E+00 ( 11.459eV) + 0.4019338E+00 ( 10.937eV) + 0.3883633E+00 ( 10.568eV) + 0.3629764E+00 ( 9.877eV) + 0.3546024E+00 ( 9.649eV) + 0.3439053E+00 ( 9.358eV) + 0.3277901E+00 ( 8.920eV) + 0.3207645E+00 ( 8.729eV) + 0.3198363E+00 ( 8.703eV) + 0.3168548E+00 ( 8.622eV) + 0.3011499E+00 ( 8.195eV) + 0.2752315E+00 ( 7.489eV) + 0.2339683E+00 ( 6.367eV) + 0.2114254E+00 ( 5.753eV) + 0.2058266E+00 ( 5.601eV) + 0.1864057E+00 ( 5.072eV) + 0.1847919E+00 ( 5.028eV) + 0.1653504E+00 ( 4.499eV) + 0.1536653E+00 ( 4.181eV) + -0.5913066E-01 ( -1.609eV) + -0.9265243E-01 ( -2.521eV) + -0.1132418E+00 ( -3.081eV) + -0.1256303E+00 ( -3.419eV) + -0.1343667E+00 ( -3.656eV) + -0.1432207E+00 ( -3.897eV) + -0.1734656E+00 ( -4.720eV) + -0.2275307E+00 ( -6.191eV) + -0.2511769E+00 ( -6.835eV) + -0.2836462E+00 ( -7.718eV) + -0.3115734E+00 ( -8.478eV) + -0.3985604E+00 ( -10.845eV) + + Total PSPW energy : -0.2084896892E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305835E+01 + main loop : 0.151536E+02 + epilogue : 0.367980E-01 + total : 0.182488E+02 + cputime/step: 0.157850E+00 ( 96 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.119246E+00 0.124214E-02 + dot products : 0.294279E+01 0.306540E-01 + geodesic : 0.282705E+01 0.294484E-01 + ffm_dgemm : 0.506026E+00 0.527111E-02 + fmf_dgemm : 0.213372E+01 0.222263E-01 + m_diagonalize : 0.508108E-01 0.529279E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339367E+00 0.353507E-02 + local pseudopotentials : 0.577927E-03 0.602007E-05 + non-local pseudopotentials : 0.381907E+01 0.397820E-01 + hartree potentials : 0.152290E-01 0.158635E-03 + ion-ion interaction : 0.148603E+01 0.154794E-01 + structure factors : 0.115496E+00 0.120308E-02 + phase factors : 0.619888E-04 0.645717E-06 + masking and packing : 0.420111E+00 0.437616E-02 + queue fft : 0.444161E+01 0.462667E-01 + queue fft (serial) : 0.242915E+01 0.253036E-01 + queue fft (message passing): 0.163587E+01 0.170403E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:25 2011 <<< + Line search: + step= 0.50 grad=-1.1D-02 hess= 1.4D-01 energy= -208.489689 mode=bracket + new step= 0.04 predicted energy= -208.519076 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974103050739 48.00000000000000 2.5896949260584279E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.119 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.343 0.696 9.627 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.904 beta= 97.850 gamma= 88.984 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64153055 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085207346E+03 -0.10040E-03 0.94420E-02 + 20 -0.2085209176E+03 -0.17771E-05 0.57326E-05 + 30 -0.2085209222E+03 -0.72518E-07 0.15014E-06 + 40 -0.2085209223E+03 -0.19495E-08 0.31292E-08 + 50 -0.2085209223E+03 -0.84131E-09 0.37316E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085209223E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2411901211E+02 ( 0.50248E+00/electron) + hartree energy : 0.4608546731E+02 ( 0.96011E+00/electron) + exc-corr energy : -0.5250384022E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019364110E+03 ( -0.96160E+01/ion) + + kinetic (planewave) : 0.1474680023E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1443545277E+03 ( -0.30074E+01/electron) + V_nl (planewave) : -0.3279613005E+01 ( -0.68325E-01/electron) + V_Coul (planewave) : 0.9217093462E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788578411E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364457934E+00 + + orbital energies: + 0.7045988E+00 ( 19.173eV) + 0.6119051E+00 ( 16.651eV) + 0.5774952E+00 ( 15.715eV) + 0.5626131E+00 ( 15.310eV) + 0.5564695E+00 ( 15.142eV) + 0.5466036E+00 ( 14.874eV) + 0.5416847E+00 ( 14.740eV) + 0.5414916E+00 ( 14.735eV) + 0.5279596E+00 ( 14.367eV) + 0.5139069E+00 ( 13.984eV) + 0.5051900E+00 ( 13.747eV) + 0.4963411E+00 ( 13.506eV) + 0.4707481E+00 ( 12.810eV) + 0.4644532E+00 ( 12.639eV) + 0.4632000E+00 ( 12.604eV) + 0.4299534E+00 ( 11.700eV) + 0.4254443E+00 ( 11.577eV) + 0.4181816E+00 ( 11.379eV) + 0.4016297E+00 ( 10.929eV) + 0.3879310E+00 ( 10.556eV) + 0.3603231E+00 ( 9.805eV) + 0.3533023E+00 ( 9.614eV) + 0.3406526E+00 ( 9.270eV) + 0.3263651E+00 ( 8.881eV) + 0.3205434E+00 ( 8.722eV) + 0.3197151E+00 ( 8.700eV) + 0.3153837E+00 ( 8.582eV) + 0.2984394E+00 ( 8.121eV) + 0.2727600E+00 ( 7.422eV) + 0.2338164E+00 ( 6.363eV) + 0.2116417E+00 ( 5.759eV) + 0.2028304E+00 ( 5.519eV) + 0.1848435E+00 ( 5.030eV) + 0.1815892E+00 ( 4.941eV) + 0.1657483E+00 ( 4.510eV) + 0.1520883E+00 ( 4.139eV) + -0.5914323E-01 ( -1.609eV) + -0.9364501E-01 ( -2.548eV) + -0.1140241E+00 ( -3.103eV) + -0.1279409E+00 ( -3.481eV) + -0.1372290E+00 ( -3.734eV) + -0.1423990E+00 ( -3.875eV) + -0.1752119E+00 ( -4.768eV) + -0.2283013E+00 ( -6.212eV) + -0.2528703E+00 ( -6.881eV) + -0.2839096E+00 ( -7.726eV) + -0.3142353E+00 ( -8.551eV) + -0.3994275E+00 ( -10.869eV) + + Total PSPW energy : -0.2085209223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307393E+01 + main loop : 0.157377E+02 + epilogue : 0.371931E-01 + total : 0.188488E+02 + cputime/step: 0.162245E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120661E+00 0.124393E-02 + dot products : 0.316470E+01 0.326257E-01 + geodesic : 0.287866E+01 0.296769E-01 + ffm_dgemm : 0.513247E+00 0.529120E-02 + fmf_dgemm : 0.219911E+01 0.226713E-01 + m_diagonalize : 0.505526E-01 0.521161E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342830E+00 0.353433E-02 + local pseudopotentials : 0.579834E-03 0.597767E-05 + non-local pseudopotentials : 0.414251E+01 0.427063E-01 + hartree potentials : 0.152802E-01 0.157528E-03 + ion-ion interaction : 0.148173E+01 0.152756E-01 + structure factors : 0.120676E+00 0.124408E-02 + phase factors : 0.708103E-04 0.730003E-06 + masking and packing : 0.428270E+00 0.441515E-02 + queue fft : 0.452718E+01 0.466720E-01 + queue fft (serial) : 0.242870E+01 0.250381E-01 + queue fft (message passing): 0.171255E+01 0.176552E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:44 2011 <<< + + -------- + Step 83 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98936718 5.48322254 3.02762477 + 2 Si 14.0000 4.38534668 6.29894464 6.59890152 + 3 Si 14.0000 1.97791447 10.00590650 3.34512501 + 4 Si 14.0000 3.39679938 1.77626068 6.28140128 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.28000089 9.13877008 8.75938487 + 7 Mg 12.0000 4.09471297 2.64339710 0.86714142 + 8 O 8.0000 0.10609787 8.30554207 1.66545123 + 9 O 8.0000 5.26861599 3.47662511 7.96107506 + 10 O 8.0000 3.45735026 7.25612211 3.49642357 + 11 O 8.0000 1.91736360 4.52604507 6.13010272 + 12 O 8.0000 0.62254091 5.81508317 9.55371085 + 13 O 8.0000 4.75217295 5.96708401 0.07281544 + 14 O 8.0000 1.27745460 2.10332468 2.34203500 + 15 O 8.0000 4.09725926 9.67884250 7.28449129 + 16 O 8.0000 4.61110770 11.31272739 3.59000094 + 17 O 8.0000 0.76360615 0.46943979 6.03652535 + 18 O 8.0000 0.15459077 7.69098589 5.65869740 + 19 O 8.0000 5.22012308 4.09118129 3.96782889 + 20 H 1.0000 5.62408394 9.20321197 4.87339375 + 21 H 1.0000 -0.24937008 2.57895522 4.75313254 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.119 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.343 0.696 9.627 > + a= 6.719 b= 10.967 c= 9.745 + alpha= 85.904 beta= 97.850 gamma= 88.984 + omega= 709.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:44 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.119 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.343 0.696 9.627 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 85.904 beta= 97.850 gamma= 88.984 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64153055 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085209223E+03 -0.36145E-09 0.34357E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085209223E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2411901245E+02 ( 0.50248E+00/electron) + hartree energy : 0.4608546767E+02 ( 0.96011E+00/electron) + exc-corr energy : -0.5250384025E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019364110E+03 ( -0.96160E+01/ion) + + kinetic (planewave) : 0.1474680019E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1443545280E+03 ( -0.30074E+01/electron) + V_nl (planewave) : -0.3279612670E+01 ( -0.68325E-01/electron) + V_Coul (planewave) : 0.9217093533E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788578416E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364457907E+00 + + orbital energies: + 0.7045988E+00 ( 19.173eV) + 0.6119051E+00 ( 16.651eV) + 0.5774952E+00 ( 15.715eV) + 0.5626131E+00 ( 15.310eV) + 0.5564695E+00 ( 15.142eV) + 0.5466036E+00 ( 14.874eV) + 0.5416847E+00 ( 14.740eV) + 0.5414916E+00 ( 14.735eV) + 0.5279596E+00 ( 14.367eV) + 0.5139069E+00 ( 13.984eV) + 0.5051900E+00 ( 13.747eV) + 0.4963411E+00 ( 13.506eV) + 0.4707482E+00 ( 12.810eV) + 0.4644532E+00 ( 12.639eV) + 0.4632000E+00 ( 12.604eV) + 0.4299534E+00 ( 11.700eV) + 0.4254444E+00 ( 11.577eV) + 0.4181816E+00 ( 11.379eV) + 0.4016297E+00 ( 10.929eV) + 0.3879310E+00 ( 10.556eV) + 0.3603231E+00 ( 9.805eV) + 0.3533023E+00 ( 9.614eV) + 0.3406526E+00 ( 9.270eV) + 0.3263651E+00 ( 8.881eV) + 0.3205434E+00 ( 8.722eV) + 0.3197151E+00 ( 8.700eV) + 0.3153837E+00 ( 8.582eV) + 0.2984394E+00 ( 8.121eV) + 0.2727600E+00 ( 7.422eV) + 0.2338164E+00 ( 6.363eV) + 0.2116418E+00 ( 5.759eV) + 0.2028304E+00 ( 5.519eV) + 0.1848435E+00 ( 5.030eV) + 0.1815892E+00 ( 4.941eV) + 0.1657483E+00 ( 4.510eV) + 0.1520883E+00 ( 4.139eV) + -0.5914323E-01 ( -1.609eV) + -0.9364503E-01 ( -2.548eV) + -0.1140241E+00 ( -3.103eV) + -0.1279409E+00 ( -3.481eV) + -0.1372289E+00 ( -3.734eV) + -0.1423990E+00 ( -3.875eV) + -0.1752119E+00 ( -4.768eV) + -0.2283013E+00 ( -6.212eV) + -0.2528703E+00 ( -6.881eV) + -0.2839095E+00 ( -7.726eV) + -0.3142353E+00 ( -8.551eV) + -0.3994275E+00 ( -10.869eV) + + Total PSPW energy : -0.2085209223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00210 0.00187 0.00675 ) + 2 Si ( 0.00210 -0.00187 -0.00675 ) + 3 Si ( 0.00271 -0.00563 -0.00186 ) + 4 Si ( -0.00271 0.00563 0.00186 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00423 -0.00248 -0.00142 ) + 7 Mg ( 0.00423 0.00248 0.00142 ) + 8 O ( -0.00181 0.00637 -0.00835 ) + 9 O ( 0.00181 -0.00637 0.00835 ) + 10 O ( 0.00467 0.00634 -0.01090 ) + 11 O ( -0.00467 -0.00634 0.01090 ) + 12 O ( -0.00178 -0.00649 -0.00230 ) + 13 O ( 0.00178 0.00649 0.00230 ) + 14 O ( -0.00312 0.00093 -0.00189 ) + 15 O ( 0.00312 -0.00093 0.00189 ) + 16 O ( -0.00052 -0.01113 -0.00037 ) + 17 O ( 0.00052 0.01113 0.00037 ) + 18 O ( -0.00556 0.00165 -0.01216 ) + 19 O ( 0.00556 -0.00165 0.01216 ) + 20 H ( -0.00191 0.00187 0.00126 ) + 21 H ( 0.00191 -0.00187 -0.00126 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.398898E-01 + |F|/nion = 0.189951E-02 + max|Fatom|= 0.134743E-01 ( 0.693eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00649 -0.00793 0.01270 ) + ( -0.01519 0.00509 -0.01720 ) + ( 0.01870 -0.01546 0.00251 ) + =================================================== + |S| = 0.37603E-01 + pressure = 0.370E-03 au + = 0.109E+00 Mbar + = 0.109E+02 GPa + = 0.107E+06 atm + + + dE/da = -0.00676 + dE/db = 0.00509 + dE/dc = -0.00050 + dE/dalpha = 0.17123 + dE/dbeta = -0.12599 + dE/dgamma = 0.11067 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224499E+00 + main loop : 0.560107E+01 + epilogue : 0.380661E-01 + total : 0.586363E+01 + cputime/step: 0.140027E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.335240E-01 0.838101E-02 + dot products : 0.383930E+00 0.959824E-01 + geodesic : 0.450222E-01 0.112556E-01 + ffm_dgemm : 0.138242E-01 0.345606E-02 + fmf_dgemm : 0.417240E-01 0.104310E-01 + m_diagonalize : 0.247693E-02 0.619233E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141213E-01 0.353032E-02 + local pseudopotentials : 0.436807E-02 0.109202E-02 + non-local pseudopotentials : 0.606846E+00 0.151712E+00 + hartree potentials : 0.726700E-03 0.181675E-03 + ion-ion interaction : 0.124327E+01 0.310816E+00 + structure factors : 0.312121E-01 0.780302E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.449204E-01 0.112301E-01 + queue fft : 0.186217E+00 0.465541E-01 + queue fft (serial) : 0.100829E+00 0.252073E-01 + queue fft (message passing): 0.697846E-01 0.174462E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 83 -208.52092235 -2.1D-03 0.17123 0.05494 0.00023 0.00147 5674.2 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+02 grad=-9.3D-03 step= 9.0D-03 + Forcing step in negative mode 2 eval=-1.7D+02 grad=-2.4D-01 step= 9.0D-03 + Forcing step in negative mode 3 eval=-3.1D+01 grad= 2.5D-01 step=-9.0D-03 + Taking step in negative mode 4 eval=-6.3D+00 grad=-1.3D-01 step= 2.0D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99954177818292 48.00000000000000 4.5822181707677601E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.176 0.000 > + a2=< 0.000 10.956 0.000 > + a3=< -1.525 0.701 9.599 > + reciprocal: b1=< 0.934 0.000 0.148 > + b2=< -0.015 0.573 -0.044 > + b3=< 0.000 0.000 0.655 > + lattice: a= 6.727 b= 10.956 c= 9.745 + alpha= 85.875 beta= 98.890 gamma= 88.500 + omega= 707.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64313852 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084950662E+03 -0.33129E-03 0.54669E-01 + 20 -0.2084956898E+03 -0.63064E-05 0.19241E-04 + 30 -0.2084957058E+03 -0.27005E-06 0.54028E-06 + 40 -0.2084957064E+03 -0.69971E-08 0.16334E-07 + 50 -0.2084957064E+03 -0.99959E-09 0.19234E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084957064E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2430388494E+02 ( 0.50633E+00/electron) + hartree energy : 0.4563239921E+02 ( 0.95067E+00/electron) + exc-corr energy : -0.5251068354E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2025497901E+03 ( -0.96452E+01/ion) + + kinetic (planewave) : 0.1474557563E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1432717239E+03 ( -0.29848E+01/electron) + V_nl (planewave) : -0.3251664428E+01 ( -0.67743E-01/electron) + V_Coul (planewave) : 0.9126479842E+02 ( 0.19013E+01/electron) + V_xc. (planewave) : -0.6789328147E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8351784592E+00 + + orbital energies: + 0.7082593E+00 ( 19.273eV) + 0.6083249E+00 ( 16.553eV) + 0.5817267E+00 ( 15.830eV) + 0.5647973E+00 ( 15.369eV) + 0.5592012E+00 ( 15.217eV) + 0.5465654E+00 ( 14.873eV) + 0.5432556E+00 ( 14.783eV) + 0.5421803E+00 ( 14.754eV) + 0.5332456E+00 ( 14.510eV) + 0.5191158E+00 ( 14.126eV) + 0.5080990E+00 ( 13.826eV) + 0.4958120E+00 ( 13.492eV) + 0.4699613E+00 ( 12.788eV) + 0.4677306E+00 ( 12.728eV) + 0.4645203E+00 ( 12.640eV) + 0.4340534E+00 ( 11.811eV) + 0.4256202E+00 ( 11.582eV) + 0.4221762E+00 ( 11.488eV) + 0.4039241E+00 ( 10.991eV) + 0.3897053E+00 ( 10.605eV) + 0.3631416E+00 ( 9.882eV) + 0.3561507E+00 ( 9.691eV) + 0.3421642E+00 ( 9.311eV) + 0.3292693E+00 ( 8.960eV) + 0.3205688E+00 ( 8.723eV) + 0.3203950E+00 ( 8.718eV) + 0.3175693E+00 ( 8.642eV) + 0.3027587E+00 ( 8.239eV) + 0.2765064E+00 ( 7.524eV) + 0.2351065E+00 ( 6.398eV) + 0.2097151E+00 ( 5.707eV) + 0.2052945E+00 ( 5.586eV) + 0.1850956E+00 ( 5.037eV) + 0.1848854E+00 ( 5.031eV) + 0.1669053E+00 ( 4.542eV) + 0.1555649E+00 ( 4.233eV) + -0.5568023E-01 ( -1.515eV) + -0.9361878E-01 ( -2.548eV) + -0.1148145E+00 ( -3.124eV) + -0.1254602E+00 ( -3.414eV) + -0.1341892E+00 ( -3.652eV) + -0.1436401E+00 ( -3.909eV) + -0.1728506E+00 ( -4.704eV) + -0.2270293E+00 ( -6.178eV) + -0.2493052E+00 ( -6.784eV) + -0.2845168E+00 ( -7.742eV) + -0.3085108E+00 ( -8.395eV) + -0.3978075E+00 ( -10.825eV) + + Total PSPW energy : -0.2084957064E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306145E+01 + main loop : 0.164962E+02 + epilogue : 0.372579E-01 + total : 0.195949E+02 + cputime/step: 0.163328E+00 ( 101 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.125218E+00 0.123978E-02 + dot products : 0.336393E+01 0.333063E-01 + geodesic : 0.314834E+01 0.311716E-01 + ffm_dgemm : 0.534190E+00 0.528901E-02 + fmf_dgemm : 0.230077E+01 0.227799E-01 + m_diagonalize : 0.530684E-01 0.525430E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.355994E+00 0.352470E-02 + local pseudopotentials : 0.570059E-03 0.564415E-05 + non-local pseudopotentials : 0.429721E+01 0.425466E-01 + hartree potentials : 0.165708E-01 0.164067E-03 + ion-ion interaction : 0.147935E+01 0.146471E-01 + structure factors : 0.123094E+00 0.121875E-02 + phase factors : 0.569820E-04 0.564179E-06 + masking and packing : 0.446996E+00 0.442570E-02 + queue fft : 0.474841E+01 0.470139E-01 + queue fft (serial) : 0.253011E+01 0.250506E-01 + queue fft (message passing): 0.181082E+01 0.179289E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:09 2011 <<< + Line search: + step= 0.90 grad=-8.3D-03 hess= 4.0D-02 energy= -208.495706 mode=bracket + new step= 0.10 predicted energy= -208.521351 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973468043653 48.00000000000000 2.6531956346786956E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.697 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.901 beta= 97.969 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171038 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211742E+03 -0.26514E-03 0.42881E-01 + 20 -0.2085216733E+03 -0.49442E-05 0.15057E-04 + 30 -0.2085216859E+03 -0.20538E-06 0.41287E-06 + 40 -0.2085216863E+03 -0.50737E-08 0.11620E-07 + 50 -0.2085216863E+03 -0.81592E-09 0.13655E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216863E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413749638E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603536303E+02 ( 0.95907E+00/electron) + exc-corr energy : -0.5250508373E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020060058E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474735007E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442384467E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3281013831E+01 ( -0.68354E-01/electron) + V_Coul (planewave) : 0.9207072605E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788726984E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363265518E+00 + + orbital energies: + 0.7050236E+00 ( 19.185eV) + 0.6114464E+00 ( 16.638eV) + 0.5779137E+00 ( 15.726eV) + 0.5627640E+00 ( 15.314eV) + 0.5564994E+00 ( 15.143eV) + 0.5465332E+00 ( 14.872eV) + 0.5418074E+00 ( 14.743eV) + 0.5415391E+00 ( 14.736eV) + 0.5285344E+00 ( 14.382eV) + 0.5145191E+00 ( 14.001eV) + 0.5054362E+00 ( 13.754eV) + 0.4963651E+00 ( 13.507eV) + 0.4706358E+00 ( 12.807eV) + 0.4644687E+00 ( 12.639eV) + 0.4636735E+00 ( 12.617eV) + 0.4303599E+00 ( 11.711eV) + 0.4253844E+00 ( 11.575eV) + 0.4185145E+00 ( 11.388eV) + 0.4018161E+00 ( 10.934eV) + 0.3881319E+00 ( 10.562eV) + 0.3606142E+00 ( 9.813eV) + 0.3535607E+00 ( 9.621eV) + 0.3408045E+00 ( 9.274eV) + 0.3265139E+00 ( 8.885eV) + 0.3204855E+00 ( 8.721eV) + 0.3199415E+00 ( 8.706eV) + 0.3156646E+00 ( 8.590eV) + 0.2989193E+00 ( 8.134eV) + 0.2730730E+00 ( 7.431eV) + 0.2339440E+00 ( 6.366eV) + 0.2114375E+00 ( 5.754eV) + 0.2031015E+00 ( 5.527eV) + 0.1848579E+00 ( 5.030eV) + 0.1819751E+00 ( 4.952eV) + 0.1658440E+00 ( 4.513eV) + 0.1525157E+00 ( 4.150eV) + -0.5871538E-01 ( -1.598eV) + -0.9362148E-01 ( -2.548eV) + -0.1141376E+00 ( -3.106eV) + -0.1276467E+00 ( -3.473eV) + -0.1368847E+00 ( -3.725eV) + -0.1425234E+00 ( -3.878eV) + -0.1749379E+00 ( -4.760eV) + -0.2281610E+00 ( -6.209eV) + -0.2524599E+00 ( -6.870eV) + -0.2839824E+00 ( -7.728eV) + -0.3135670E+00 ( -8.533eV) + -0.3992341E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216863E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305970E+01 + main loop : 0.154692E+02 + epilogue : 0.469069E-01 + total : 0.185758E+02 + cputime/step: 0.151659E+00 ( 102 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.126403E+00 0.123924E-02 + dot products : 0.292600E+01 0.286863E-01 + geodesic : 0.295850E+01 0.290049E-01 + ffm_dgemm : 0.527997E+00 0.517644E-02 + fmf_dgemm : 0.222947E+01 0.218576E-01 + m_diagonalize : 0.518453E-01 0.508287E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.359762E+00 0.352708E-02 + local pseudopotentials : 0.578165E-03 0.566828E-05 + non-local pseudopotentials : 0.375257E+01 0.367899E-01 + hartree potentials : 0.149097E-01 0.146174E-03 + ion-ion interaction : 0.147931E+01 0.145030E-01 + structure factors : 0.115857E+00 0.113585E-02 + phase factors : 0.648499E-04 0.635783E-06 + masking and packing : 0.446089E+00 0.437342E-02 + queue fft : 0.463498E+01 0.454410E-01 + queue fft (serial) : 0.257207E+01 0.252164E-01 + queue fft (message passing): 0.168309E+01 0.165009E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:28 2011 <<< + + -------- + Step 84 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98236237 5.48460705 3.02870079 + 2 Si 14.0000 4.37232814 6.30343243 6.59486453 + 3 Si 14.0000 1.97141961 10.00657996 3.34382816 + 4 Si 14.0000 3.38327090 1.78145953 6.27973715 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26056589 9.14011626 8.75606567 + 7 Mg 12.0000 4.09412462 2.64792323 0.86749965 + 8 O 8.0000 0.10207928 8.30550756 1.66162441 + 9 O 8.0000 5.25261123 3.48253193 7.96194091 + 10 O 8.0000 3.45101315 7.26003204 3.48842740 + 11 O 8.0000 1.90367736 4.52800744 6.13513792 + 12 O 8.0000 0.60184747 5.81607195 9.55227802 + 13 O 8.0000 4.75284303 5.97196753 0.07128730 + 14 O 8.0000 1.27229521 2.10635725 2.34079972 + 15 O 8.0000 4.08239529 9.68168224 7.28276560 + 16 O 8.0000 4.60412507 11.31527985 3.58573751 + 17 O 8.0000 0.75056543 0.47275964 6.03782781 + 18 O 8.0000 0.14214947 7.69230982 5.65198693 + 19 O 8.0000 5.21254104 4.09572967 3.97157839 + 20 H 1.0000 5.61386422 9.21096609 4.87088005 + 21 H 1.0000 -0.25917371 2.57707340 4.75268527 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.697 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.901 beta= 97.969 gamma= 88.929 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:28 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.697 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.901 beta= 97.969 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171038 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216863E+03 -0.34434E-09 0.32011E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216863E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413749640E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603536304E+02 ( 0.95907E+00/electron) + exc-corr energy : -0.5250508373E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020060058E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474735006E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442384465E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3281013933E+01 ( -0.68354E-01/electron) + V_Coul (planewave) : 0.9207072609E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788726984E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363265515E+00 + + orbital energies: + 0.7050236E+00 ( 19.185eV) + 0.6114464E+00 ( 16.638eV) + 0.5779137E+00 ( 15.726eV) + 0.5627640E+00 ( 15.314eV) + 0.5564994E+00 ( 15.143eV) + 0.5465331E+00 ( 14.872eV) + 0.5418075E+00 ( 14.743eV) + 0.5415391E+00 ( 14.736eV) + 0.5285344E+00 ( 14.382eV) + 0.5145191E+00 ( 14.001eV) + 0.5054362E+00 ( 13.754eV) + 0.4963651E+00 ( 13.507eV) + 0.4706358E+00 ( 12.807eV) + 0.4644687E+00 ( 12.639eV) + 0.4636735E+00 ( 12.617eV) + 0.4303599E+00 ( 11.711eV) + 0.4253844E+00 ( 11.575eV) + 0.4185145E+00 ( 11.388eV) + 0.4018161E+00 ( 10.934eV) + 0.3881319E+00 ( 10.562eV) + 0.3606142E+00 ( 9.813eV) + 0.3535608E+00 ( 9.621eV) + 0.3408045E+00 ( 9.274eV) + 0.3265139E+00 ( 8.885eV) + 0.3204855E+00 ( 8.721eV) + 0.3199415E+00 ( 8.706eV) + 0.3156646E+00 ( 8.590eV) + 0.2989193E+00 ( 8.134eV) + 0.2730730E+00 ( 7.431eV) + 0.2339439E+00 ( 6.366eV) + 0.2114375E+00 ( 5.754eV) + 0.2031015E+00 ( 5.527eV) + 0.1848579E+00 ( 5.030eV) + 0.1819751E+00 ( 4.952eV) + 0.1658440E+00 ( 4.513eV) + 0.1525157E+00 ( 4.150eV) + -0.5871536E-01 ( -1.598eV) + -0.9362148E-01 ( -2.548eV) + -0.1141376E+00 ( -3.106eV) + -0.1276467E+00 ( -3.473eV) + -0.1368847E+00 ( -3.725eV) + -0.1425234E+00 ( -3.878eV) + -0.1749379E+00 ( -4.760eV) + -0.2281610E+00 ( -6.209eV) + -0.2524599E+00 ( -6.870eV) + -0.2839824E+00 ( -7.728eV) + -0.3135669E+00 ( -8.533eV) + -0.3992341E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216863E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00307 0.00151 0.00611 ) + 2 Si ( 0.00307 -0.00151 -0.00611 ) + 3 Si ( 0.00226 -0.00514 -0.00107 ) + 4 Si ( -0.00226 0.00514 0.00107 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00364 -0.00235 -0.00160 ) + 7 Mg ( 0.00364 0.00235 0.00160 ) + 8 O ( -0.00172 0.00565 -0.00683 ) + 9 O ( 0.00172 -0.00565 0.00683 ) + 10 O ( 0.00560 0.00391 -0.00836 ) + 11 O ( -0.00560 -0.00391 0.00836 ) + 12 O ( -0.00204 -0.00548 -0.00318 ) + 13 O ( 0.00204 0.00548 0.00318 ) + 14 O ( -0.00288 0.00151 -0.00053 ) + 15 O ( 0.00288 -0.00151 0.00053 ) + 16 O ( -0.00077 -0.00995 0.00202 ) + 17 O ( 0.00077 0.00995 -0.00202 ) + 18 O ( -0.00551 0.00090 -0.00989 ) + 19 O ( 0.00551 -0.00090 0.00989 ) + 20 H ( -0.00189 0.00212 0.00084 ) + 21 H ( 0.00189 -0.00212 -0.00084 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.345730E-01 + |F|/nion = 0.164633E-02 + max|Fatom|= 0.113548E-01 ( 0.584eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00570 -0.00637 0.00936 ) + ( -0.01292 0.00419 -0.01669 ) + ( 0.01368 -0.01489 0.00132 ) + =================================================== + |S| = 0.32162E-01 + pressure = -.649E-04 au + = -.191E-01 Mbar + = -.191E+01 GPa + = -.188E+05 atm + + + dE/da = -0.00594 + dE/db = 0.00419 + dE/dc = -0.00120 + dE/dalpha = 0.16488 + dE/dbeta = -0.09220 + dE/dgamma = 0.09300 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224149E+00 + main loop : 0.557356E+01 + epilogue : 0.365479E-01 + total : 0.583426E+01 + cputime/step: 0.139339E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342591E-01 0.856477E-02 + dot products : 0.342519E+00 0.856298E-01 + geodesic : 0.457358E-01 0.114340E-01 + ffm_dgemm : 0.143280E-01 0.358200E-02 + fmf_dgemm : 0.430448E-01 0.107612E-01 + m_diagonalize : 0.245476E-02 0.613689E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140989E-01 0.352472E-02 + local pseudopotentials : 0.441575E-02 0.110394E-02 + non-local pseudopotentials : 0.566822E+00 0.141706E+00 + hartree potentials : 0.735521E-03 0.183880E-03 + ion-ion interaction : 0.124289E+01 0.310724E+00 + structure factors : 0.311573E-01 0.778931E-02 + phase factors : 0.698566E-04 0.174642E-04 + masking and packing : 0.460749E-01 0.115187E-01 + queue fft : 0.193140E+00 0.482849E-01 + queue fft (serial) : 0.100796E+00 0.251991E-01 + queue fft (message passing): 0.755870E-01 0.188968E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:34 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 84 -208.52168635 -7.6D-04 0.16488 0.04743 0.00038 0.00208 5718.2 + ok + + Forcing step in negative mode 1 eval=-1.9D+02 grad= 1.6D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.3D+01 grad= 1.2D-01 step=-9.0D-03 + Limiting step in negative mode 3 eval=-1.1D-01 grad=-5.5D-02 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.47 + Restricting overall step due to uphill motion. alpha= 0.42 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99859698864258 48.00000000000001 1.4030113574179381E-003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.142 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.745 0.734 9.559 > + reciprocal: b1=< 0.935 0.000 0.171 > + b2=< -0.012 0.573 -0.046 > + b3=< 0.000 0.000 0.657 > + lattice: a= 6.723 b= 10.961 c= 9.745 + alpha= 85.681 beta= 100.219 gamma= 88.789 + omega= 704.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1609 waves 1609 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1609 waves 1609 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64337560 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084504644E+03 -0.28859E-03 0.18727E-01 + 20 -0.2084509880E+03 -0.52231E-05 0.15808E-04 + 30 -0.2084510001E+03 -0.18332E-06 0.30274E-06 + 40 -0.2084510005E+03 -0.55058E-08 0.90904E-08 + 50 -0.2084510005E+03 -0.96924E-09 0.27750E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084510005E+03 ( -0.99262E+01/ion) + total orbital energy: 0.2449696195E+02 ( 0.51035E+00/electron) + hartree energy : 0.4588021665E+02 ( 0.95584E+00/electron) + exc-corr energy : -0.5255499769E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2024640515E+03 ( -0.96411E+01/ion) + + kinetic (planewave) : 0.1476226265E+03 ( 0.30755E+01/electron) + V_local (planewave) : -0.1436903657E+03 ( -0.29935E+01/electron) + V_nl (planewave) : -0.3244428839E+01 ( -0.67592E-01/electron) + V_Coul (planewave) : 0.9176043331E+02 ( 0.19117E+01/electron) + V_xc. (planewave) : -0.6795130338E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8340568616E+00 + + orbital energies: + 0.7092311E+00 ( 19.299eV) + 0.6130172E+00 ( 16.681eV) + 0.5827628E+00 ( 15.858eV) + 0.5656155E+00 ( 15.391eV) + 0.5654838E+00 ( 15.388eV) + 0.5535183E+00 ( 15.062eV) + 0.5443800E+00 ( 14.813eV) + 0.5412456E+00 ( 14.728eV) + 0.5395543E+00 ( 14.682eV) + 0.5216317E+00 ( 14.194eV) + 0.5076904E+00 ( 13.815eV) + 0.4942096E+00 ( 13.448eV) + 0.4729244E+00 ( 12.869eV) + 0.4692636E+00 ( 12.769eV) + 0.4663378E+00 ( 12.690eV) + 0.4351005E+00 ( 11.840eV) + 0.4304399E+00 ( 11.713eV) + 0.4244710E+00 ( 11.551eV) + 0.4106610E+00 ( 11.175eV) + 0.3919669E+00 ( 10.666eV) + 0.3676268E+00 ( 10.004eV) + 0.3554564E+00 ( 9.673eV) + 0.3470035E+00 ( 9.443eV) + 0.3326825E+00 ( 9.053eV) + 0.3240196E+00 ( 8.817eV) + 0.3213486E+00 ( 8.744eV) + 0.3208222E+00 ( 8.730eV) + 0.3031314E+00 ( 8.249eV) + 0.2799007E+00 ( 7.617eV) + 0.2357157E+00 ( 6.414eV) + 0.2130017E+00 ( 5.796eV) + 0.2051721E+00 ( 5.583eV) + 0.1876326E+00 ( 5.106eV) + 0.1865756E+00 ( 5.077eV) + 0.1671587E+00 ( 4.549eV) + 0.1546194E+00 ( 4.207eV) + -0.5462795E-01 ( -1.487eV) + -0.9274132E-01 ( -2.524eV) + -0.1142487E+00 ( -3.109eV) + -0.1239111E+00 ( -3.372eV) + -0.1325669E+00 ( -3.607eV) + -0.1401845E+00 ( -3.815eV) + -0.1736962E+00 ( -4.727eV) + -0.2236215E+00 ( -6.085eV) + -0.2494409E+00 ( -6.788eV) + -0.2818455E+00 ( -7.669eV) + -0.3087355E+00 ( -8.401eV) + -0.3972717E+00 ( -10.810eV) + + Total PSPW energy : -0.2084510005E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305970E+01 + main loop : 0.172993E+02 + epilogue : 0.380180E-01 + total : 0.203971E+02 + cputime/step: 0.160179E+00 ( 108 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.133832E+00 0.123918E-02 + dot products : 0.349279E+01 0.323407E-01 + geodesic : 0.327395E+01 0.303143E-01 + ffm_dgemm : 0.555957E+00 0.514775E-02 + fmf_dgemm : 0.239194E+01 0.221476E-01 + m_diagonalize : 0.558851E-01 0.517454E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.380185E+00 0.352023E-02 + local pseudopotentials : 0.552893E-03 0.511938E-05 + non-local pseudopotentials : 0.450215E+01 0.416866E-01 + hartree potentials : 0.177627E-01 0.164469E-03 + ion-ion interaction : 0.147961E+01 0.137001E-01 + structure factors : 0.126539E+00 0.117166E-02 + phase factors : 0.607967E-04 0.562933E-06 + masking and packing : 0.477847E+00 0.442451E-02 + queue fft : 0.507706E+01 0.470098E-01 + queue fft (serial) : 0.270345E+01 0.250319E-01 + queue fft (message passing): 0.193272E+01 0.178956E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:54 2011 <<< + Line search: + step= 0.42 grad=-1.3D-02 hess= 4.2D-01 energy= -208.451001 mode=bracket + new step= 0.02 predicted energy= -208.521785 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99929515351904 48.00000000000000 7.0484648095714419E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.378 0.698 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.893 beta= 98.050 gamma= 88.924 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176662 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085197226E+03 -0.28206E-03 0.17828E-01 + 20 -0.2085202316E+03 -0.48293E-05 0.15164E-04 + 30 -0.2085202429E+03 -0.16936E-06 0.27692E-06 + 40 -0.2085202433E+03 -0.46907E-08 0.82647E-08 + 50 -0.2085202433E+03 -0.94919E-09 0.20316E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085202433E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414821406E+02 ( 0.50309E+00/electron) + hartree energy : 0.4603001386E+02 ( 0.95896E+00/electron) + exc-corr energy : -0.5250665691E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020210803E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474777563E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442209807E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3279295499E+01 ( -0.68319E-01/electron) + V_Coul (planewave) : 0.9206002772E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788929373E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8362586016E+00 + + orbital energies: + 0.7051663E+00 ( 19.189eV) + 0.6114773E+00 ( 16.639eV) + 0.5780303E+00 ( 15.729eV) + 0.5628391E+00 ( 15.316eV) + 0.5566585E+00 ( 15.148eV) + 0.5467919E+00 ( 14.879eV) + 0.5418451E+00 ( 14.744eV) + 0.5415257E+00 ( 14.736eV) + 0.5288486E+00 ( 14.391eV) + 0.5147742E+00 ( 14.008eV) + 0.5054523E+00 ( 13.754eV) + 0.4963244E+00 ( 13.506eV) + 0.4708009E+00 ( 12.811eV) + 0.4645496E+00 ( 12.641eV) + 0.4638368E+00 ( 12.622eV) + 0.4304570E+00 ( 11.713eV) + 0.4255372E+00 ( 11.580eV) + 0.4186986E+00 ( 11.393eV) + 0.4020673E+00 ( 10.941eV) + 0.3882167E+00 ( 10.564eV) + 0.3608223E+00 ( 9.819eV) + 0.3535255E+00 ( 9.620eV) + 0.3410102E+00 ( 9.279eV) + 0.3266480E+00 ( 8.889eV) + 0.3205919E+00 ( 8.724eV) + 0.3200134E+00 ( 8.708eV) + 0.3158832E+00 ( 8.596eV) + 0.2990456E+00 ( 8.138eV) + 0.2732538E+00 ( 7.436eV) + 0.2339895E+00 ( 6.367eV) + 0.2115065E+00 ( 5.755eV) + 0.2031671E+00 ( 5.529eV) + 0.1849450E+00 ( 5.033eV) + 0.1821439E+00 ( 4.956eV) + 0.1658895E+00 ( 4.514eV) + 0.1526344E+00 ( 4.153eV) + -0.5856085E-01 ( -1.594eV) + -0.9359539E-01 ( -2.547eV) + -0.1141959E+00 ( -3.107eV) + -0.1275111E+00 ( -3.470eV) + -0.1367732E+00 ( -3.722eV) + -0.1424519E+00 ( -3.876eV) + -0.1749028E+00 ( -4.759eV) + -0.2280315E+00 ( -6.205eV) + -0.2523648E+00 ( -6.867eV) + -0.2839026E+00 ( -7.725eV) + -0.3134003E+00 ( -8.528eV) + -0.3991704E+00 ( -10.862eV) + + Total PSPW energy : -0.2085202433E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305724E+01 + main loop : 0.170949E+02 + epilogue : 0.364928E-01 + total : 0.201886E+02 + cputime/step: 0.162808E+00 ( 105 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.129916E+00 0.123730E-02 + dot products : 0.344047E+01 0.327664E-01 + geodesic : 0.327607E+01 0.312007E-01 + ffm_dgemm : 0.548286E+00 0.522178E-02 + fmf_dgemm : 0.244806E+01 0.233149E-01 + m_diagonalize : 0.546343E-01 0.520327E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.370099E+00 0.352475E-02 + local pseudopotentials : 0.554800E-03 0.528381E-05 + non-local pseudopotentials : 0.448029E+01 0.426695E-01 + hartree potentials : 0.171545E-01 0.163376E-03 + ion-ion interaction : 0.147887E+01 0.140845E-01 + structure factors : 0.123777E+00 0.117883E-02 + phase factors : 0.617504E-04 0.588099E-06 + masking and packing : 0.461637E+00 0.439654E-02 + queue fft : 0.492020E+01 0.468591E-01 + queue fft (serial) : 0.263399E+01 0.250856E-01 + queue fft (message passing): 0.186632E+01 0.177744E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.368 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.899 beta= 97.989 gamma= 88.928 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085201110E+03 -0.18060E-06 0.14231E-04 + 20 -0.2085201113E+03 -0.29682E-08 0.87015E-08 + 30 -0.2085201113E+03 -0.75642E-09 0.70732E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085201113E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414028307E+02 ( 0.50292E+00/electron) + hartree energy : 0.4603283496E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250518940E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020097644E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474703196E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442306616E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3277650505E+01 ( -0.68284E-01/electron) + V_Coul (planewave) : 0.9206566992E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788739439E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363041245E+00 + + orbital energies: + 0.7050541E+00 ( 19.186eV) + 0.6114437E+00 ( 16.638eV) + 0.5779473E+00 ( 15.727eV) + 0.5627787E+00 ( 15.314eV) + 0.5565254E+00 ( 15.144eV) + 0.5466252E+00 ( 14.875eV) + 0.5418094E+00 ( 14.744eV) + 0.5415252E+00 ( 14.736eV) + 0.5285995E+00 ( 14.384eV) + 0.5146090E+00 ( 14.003eV) + 0.5054281E+00 ( 13.754eV) + 0.4963514E+00 ( 13.507eV) + 0.4707749E+00 ( 12.811eV) + 0.4644972E+00 ( 12.640eV) + 0.4637102E+00 ( 12.618eV) + 0.4303751E+00 ( 11.711eV) + 0.4254297E+00 ( 11.577eV) + 0.4185751E+00 ( 11.390eV) + 0.4018992E+00 ( 10.936eV) + 0.3881694E+00 ( 10.563eV) + 0.3606566E+00 ( 9.814eV) + 0.3535429E+00 ( 9.620eV) + 0.3408513E+00 ( 9.275eV) + 0.3265366E+00 ( 8.886eV) + 0.3205432E+00 ( 8.722eV) + 0.3199555E+00 ( 8.707eV) + 0.3157303E+00 ( 8.592eV) + 0.2989432E+00 ( 8.135eV) + 0.2731119E+00 ( 7.432eV) + 0.2339522E+00 ( 6.366eV) + 0.2114675E+00 ( 5.754eV) + 0.2031135E+00 ( 5.527eV) + 0.1849082E+00 ( 5.032eV) + 0.1820120E+00 ( 4.953eV) + 0.1658764E+00 ( 4.514eV) + 0.1525725E+00 ( 4.152eV) + -0.5868837E-01 ( -1.597eV) + -0.9363058E-01 ( -2.548eV) + -0.1141674E+00 ( -3.107eV) + -0.1276278E+00 ( -3.473eV) + -0.1368693E+00 ( -3.724eV) + -0.1425196E+00 ( -3.878eV) + -0.1749380E+00 ( -4.760eV) + -0.2281396E+00 ( -6.208eV) + -0.2524482E+00 ( -6.870eV) + -0.2839677E+00 ( -7.727eV) + -0.3135377E+00 ( -8.532eV) + -0.3992260E+00 ( -10.864eV) + + Total PSPW energy : -0.2085201113E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305214E+01 + main loop : 0.918449E+01 + epilogue : 0.361998E-01 + total : 0.122728E+02 + cputime/step: 0.166991E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.700674E-01 0.127395E-02 + dot products : 0.182235E+01 0.331337E-01 + geodesic : 0.166840E+01 0.303345E-01 + ffm_dgemm : 0.287525E+00 0.522773E-02 + fmf_dgemm : 0.127403E+01 0.231642E-01 + m_diagonalize : 0.291800E-01 0.530546E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193656E+00 0.352102E-02 + local pseudopotentials : 0.556946E-03 0.101263E-04 + non-local pseudopotentials : 0.243304E+01 0.442371E-01 + hartree potentials : 0.922012E-02 0.167639E-03 + ion-ion interaction : 0.887367E+00 0.161339E-01 + structure factors : 0.702384E-01 0.127706E-02 + phase factors : 0.658035E-04 0.119643E-05 + masking and packing : 0.250098E+00 0.454723E-02 + queue fft : 0.259289E+01 0.471435E-01 + queue fft (serial) : 0.137733E+01 0.250424E-01 + queue fft (message passing): 0.992898E+00 0.180527E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.361 0.696 9.624 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.903 beta= 97.949 gamma= 88.930 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64169636 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216355E+03 -0.13273E-06 0.74368E-05 + 20 -0.2085216357E+03 -0.23633E-08 0.59210E-08 + 30 -0.2085216357E+03 -0.86612E-09 0.46239E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216357E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413489588E+02 ( 0.50281E+00/electron) + hartree energy : 0.4603632160E+02 ( 0.95909E+00/electron) + exc-corr energy : -0.5250460040E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020022539E+03 ( -0.96192E+01/ion) + + kinetic (planewave) : 0.1474710463E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442416929E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3280456457E+01 ( -0.68343E-01/electron) + V_Coul (planewave) : 0.9207264320E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6788664432E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363414617E+00 + + orbital energies: + 0.7049857E+00 ( 19.184eV) + 0.6114360E+00 ( 16.638eV) + 0.5778869E+00 ( 15.725eV) + 0.5627448E+00 ( 15.313eV) + 0.5564556E+00 ( 15.142eV) + 0.5464778E+00 ( 14.871eV) + 0.5417960E+00 ( 14.743eV) + 0.5415391E+00 ( 14.736eV) + 0.5284522E+00 ( 14.380eV) + 0.5144645E+00 ( 13.999eV) + 0.5054293E+00 ( 13.754eV) + 0.4963744E+00 ( 13.507eV) + 0.4706276E+00 ( 12.807eV) + 0.4644512E+00 ( 12.638eV) + 0.4636321E+00 ( 12.616eV) + 0.4303329E+00 ( 11.710eV) + 0.4253491E+00 ( 11.574eV) + 0.4184735E+00 ( 11.387eV) + 0.4017604E+00 ( 10.933eV) + 0.3881169E+00 ( 10.561eV) + 0.3605593E+00 ( 9.811eV) + 0.3535673E+00 ( 9.621eV) + 0.3407519E+00 ( 9.272eV) + 0.3264775E+00 ( 8.884eV) + 0.3204702E+00 ( 8.721eV) + 0.3199221E+00 ( 8.706eV) + 0.3156138E+00 ( 8.588eV) + 0.2988855E+00 ( 8.133eV) + 0.2730259E+00 ( 7.429eV) + 0.2339314E+00 ( 6.366eV) + 0.2114247E+00 ( 5.753eV) + 0.2030843E+00 ( 5.526eV) + 0.1848459E+00 ( 5.030eV) + 0.1819316E+00 ( 4.951eV) + 0.1658403E+00 ( 4.513eV) + 0.1524959E+00 ( 4.150eV) + -0.5875680E-01 ( -1.599eV) + -0.9363299E-01 ( -2.548eV) + -0.1141273E+00 ( -3.106eV) + -0.1276858E+00 ( -3.475eV) + -0.1369159E+00 ( -3.726eV) + -0.1425458E+00 ( -3.879eV) + -0.1749491E+00 ( -4.761eV) + -0.2281964E+00 ( -6.210eV) + -0.2524877E+00 ( -6.871eV) + -0.2840038E+00 ( -7.728eV) + -0.3136119E+00 ( -8.534eV) + -0.3992521E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216357E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304631E+01 + main loop : 0.833337E+01 + epilogue : 0.370660E-01 + total : 0.114167E+02 + cputime/step: 0.154322E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.675783E-01 0.125145E-02 + dot products : 0.153454E+01 0.284175E-01 + geodesic : 0.150914E+01 0.279471E-01 + ffm_dgemm : 0.271039E+00 0.501924E-02 + fmf_dgemm : 0.114964E+01 0.212897E-01 + m_diagonalize : 0.276642E-01 0.512300E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190761E+00 0.353262E-02 + local pseudopotentials : 0.594139E-03 0.110026E-04 + non-local pseudopotentials : 0.202224E+01 0.374489E-01 + hartree potentials : 0.804639E-02 0.149007E-03 + ion-ion interaction : 0.888491E+00 0.164535E-01 + structure factors : 0.666072E-01 0.123347E-02 + phase factors : 0.720024E-04 0.133338E-05 + masking and packing : 0.247962E+00 0.459190E-02 + queue fft : 0.247131E+01 0.457650E-01 + queue fft (serial) : 0.136843E+01 0.253413E-01 + queue fft (message passing): 0.902289E+00 0.167090E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996176394516 48.00000000000000 3.8236054841433997E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.368 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.899 beta= 97.989 gamma= 88.928 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085201113E+03 -0.95415E-07 0.64833E-05 + 20 -0.2085201114E+03 -0.15448E-08 0.41867E-08 + 30 -0.2085201114E+03 -0.72765E-09 0.15928E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085201114E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414023409E+02 ( 0.50292E+00/electron) + hartree energy : 0.4603276132E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250518684E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020097885E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474703513E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442305238E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3277724907E+01 ( -0.68286E-01/electron) + V_Coul (planewave) : 0.9206552264E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788739112E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363044918E+00 + + orbital energies: + 0.7050567E+00 ( 19.186eV) + 0.6114428E+00 ( 16.638eV) + 0.5779473E+00 ( 15.727eV) + 0.5627786E+00 ( 15.314eV) + 0.5565252E+00 ( 15.144eV) + 0.5466246E+00 ( 14.875eV) + 0.5418087E+00 ( 14.743eV) + 0.5415246E+00 ( 14.736eV) + 0.5285987E+00 ( 14.384eV) + 0.5146094E+00 ( 14.003eV) + 0.5054274E+00 ( 13.753eV) + 0.4963511E+00 ( 13.507eV) + 0.4707752E+00 ( 12.811eV) + 0.4644961E+00 ( 12.640eV) + 0.4637097E+00 ( 12.618eV) + 0.4303746E+00 ( 11.711eV) + 0.4254282E+00 ( 11.577eV) + 0.4185746E+00 ( 11.390eV) + 0.4018989E+00 ( 10.936eV) + 0.3881689E+00 ( 10.563eV) + 0.3606560E+00 ( 9.814eV) + 0.3535427E+00 ( 9.620eV) + 0.3408511E+00 ( 9.275eV) + 0.3265366E+00 ( 8.886eV) + 0.3205426E+00 ( 8.722eV) + 0.3199553E+00 ( 8.706eV) + 0.3157296E+00 ( 8.592eV) + 0.2989426E+00 ( 8.135eV) + 0.2731110E+00 ( 7.432eV) + 0.2339523E+00 ( 6.366eV) + 0.2114667E+00 ( 5.754eV) + 0.2031124E+00 ( 5.527eV) + 0.1849073E+00 ( 5.032eV) + 0.1820115E+00 ( 4.953eV) + 0.1658752E+00 ( 4.514eV) + 0.1525715E+00 ( 4.152eV) + -0.5868942E-01 ( -1.597eV) + -0.9363080E-01 ( -2.548eV) + -0.1141680E+00 ( -3.107eV) + -0.1276281E+00 ( -3.473eV) + -0.1368700E+00 ( -3.724eV) + -0.1425200E+00 ( -3.878eV) + -0.1749390E+00 ( -4.760eV) + -0.2281404E+00 ( -6.208eV) + -0.2524483E+00 ( -6.870eV) + -0.2839693E+00 ( -7.727eV) + -0.3135386E+00 ( -8.532eV) + -0.3992268E+00 ( -10.864eV) + + Total PSPW energy : -0.2085201114E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305873E+01 + main loop : 0.869112E+01 + epilogue : 0.365241E-01 + total : 0.117864E+02 + cputime/step: 0.167137E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.665872E-01 0.128052E-02 + dot products : 0.168739E+01 0.324497E-01 + geodesic : 0.141448E+01 0.272015E-01 + ffm_dgemm : 0.265215E+00 0.510029E-02 + fmf_dgemm : 0.118263E+01 0.227430E-01 + m_diagonalize : 0.270586E-01 0.520358E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.184067E+00 0.353975E-02 + local pseudopotentials : 0.601053E-03 0.115587E-04 + non-local pseudopotentials : 0.236236E+01 0.454299E-01 + hartree potentials : 0.859475E-02 0.165284E-03 + ion-ion interaction : 0.890313E+00 0.171214E-01 + structure factors : 0.692382E-01 0.133150E-02 + phase factors : 0.779629E-04 0.149929E-05 + masking and packing : 0.240185E+00 0.461893E-02 + queue fft : 0.248219E+01 0.477344E-01 + queue fft (serial) : 0.130917E+01 0.251764E-01 + queue fft (message passing): 0.958325E+00 0.184293E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:50 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.368 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.899 beta= 97.989 gamma= 88.928 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085201117E+03 -0.62826E-10 0.41312E-08 + 20 -0.2085201117E+03 -0.18834E-09 0.67459E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085201117E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414023220E+02 ( 0.50292E+00/electron) + hartree energy : 0.4603271195E+02 ( 0.95901E+00/electron) + exc-corr energy : -0.5250518834E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020098366E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474703487E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442304402E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3277707217E+01 ( -0.68286E-01/electron) + V_Coul (planewave) : 0.9206542389E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788739301E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363045018E+00 + + orbital energies: + 0.7050562E+00 ( 19.186eV) + 0.6114420E+00 ( 16.638eV) + 0.5779477E+00 ( 15.727eV) + 0.5627790E+00 ( 15.314eV) + 0.5565248E+00 ( 15.144eV) + 0.5466240E+00 ( 14.875eV) + 0.5418089E+00 ( 14.743eV) + 0.5415237E+00 ( 14.736eV) + 0.5285985E+00 ( 14.384eV) + 0.5146108E+00 ( 14.003eV) + 0.5054274E+00 ( 13.753eV) + 0.4963508E+00 ( 13.507eV) + 0.4707764E+00 ( 12.811eV) + 0.4644953E+00 ( 12.640eV) + 0.4637100E+00 ( 12.618eV) + 0.4303748E+00 ( 11.711eV) + 0.4254269E+00 ( 11.577eV) + 0.4185743E+00 ( 11.390eV) + 0.4018987E+00 ( 10.936eV) + 0.3881693E+00 ( 10.563eV) + 0.3606556E+00 ( 9.814eV) + 0.3535427E+00 ( 9.620eV) + 0.3408510E+00 ( 9.275eV) + 0.3265370E+00 ( 8.886eV) + 0.3205430E+00 ( 8.722eV) + 0.3199554E+00 ( 8.706eV) + 0.3157296E+00 ( 8.592eV) + 0.2989425E+00 ( 8.135eV) + 0.2731103E+00 ( 7.432eV) + 0.2339528E+00 ( 6.366eV) + 0.2114667E+00 ( 5.754eV) + 0.2031127E+00 ( 5.527eV) + 0.1849065E+00 ( 5.032eV) + 0.1820122E+00 ( 4.953eV) + 0.1658751E+00 ( 4.514eV) + 0.1525717E+00 ( 4.152eV) + -0.5868922E-01 ( -1.597eV) + -0.9363052E-01 ( -2.548eV) + -0.1141681E+00 ( -3.107eV) + -0.1276285E+00 ( -3.473eV) + -0.1368699E+00 ( -3.724eV) + -0.1425197E+00 ( -3.878eV) + -0.1749394E+00 ( -4.760eV) + -0.2281404E+00 ( -6.208eV) + -0.2524474E+00 ( -6.869eV) + -0.2839701E+00 ( -7.727eV) + -0.3135384E+00 ( -8.532eV) + -0.3992265E+00 ( -10.864eV) + + Total PSPW energy : -0.2085201117E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223730E+00 + main loop : 0.448581E+01 + epilogue : 0.359809E-01 + total : 0.474552E+01 + cputime/step: 0.154683E+00 ( 29 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.375202E-01 0.129380E-02 + dot products : 0.772104E+00 0.266243E-01 + geodesic : 0.741819E+00 0.255800E-01 + ffm_dgemm : 0.129747E+00 0.447403E-02 + fmf_dgemm : 0.559015E+00 0.192764E-01 + m_diagonalize : 0.132165E-01 0.455741E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102176E+00 0.352331E-02 + local pseudopotentials : 0.550985E-03 0.189995E-04 + non-local pseudopotentials : 0.106382E+01 0.366834E-01 + hartree potentials : 0.415468E-02 0.143265E-03 + ion-ion interaction : 0.592037E+00 0.204151E-01 + structure factors : 0.395525E-01 0.136388E-02 + phase factors : 0.648499E-04 0.223620E-05 + masking and packing : 0.132383E+00 0.456493E-02 + queue fft : 0.129877E+01 0.447851E-01 + queue fft (serial) : 0.732554E+00 0.252605E-01 + queue fft (message passing): 0.461538E+00 0.159151E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:54 2011 <<< +warning: line search wanted E= -208.521785 found E= -208.520243 Giving up search, set alpha= 0.00 + + -------- + Step 85 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98180612 5.48467548 3.02864347 + 2 Si 14.0000 4.37117840 6.30358559 6.59466582 + 3 Si 14.0000 1.97083847 10.00662462 3.34372975 + 4 Si 14.0000 3.38214605 1.78163645 6.27957954 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25898794 9.14026651 8.75582014 + 7 Mg 12.0000 4.09399658 2.64799456 0.86748915 + 8 O 8.0000 0.10177514 8.30553471 1.66157014 + 9 O 8.0000 5.25120938 3.48272636 7.96173915 + 10 O 8.0000 3.45042471 7.26010918 3.48829966 + 11 O 8.0000 1.90255981 4.52815189 6.13500962 + 12 O 8.0000 0.60013811 5.81623228 9.55202075 + 13 O 8.0000 4.75284641 5.97202879 0.07128854 + 14 O 8.0000 1.27187205 2.10645674 2.34070948 + 15 O 8.0000 4.08111247 9.68180433 7.28259981 + 16 O 8.0000 4.60349453 11.31535083 3.58566607 + 17 O 8.0000 0.74948999 0.47291024 6.03764322 + 18 O 8.0000 0.14113330 7.69240905 5.65179284 + 19 O 8.0000 5.21185122 4.09585202 3.97151645 + 20 H 1.0000 5.61299329 9.21116556 4.87074601 + 21 H 1.0000 -0.26000877 2.57709551 4.75256328 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.697 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.900 beta= 97.979 gamma= 88.928 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.900 beta= 97.979 gamma= 88.928 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171739 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217108E+03 -0.26105E-07 0.13699E-05 + 20 -0.2085217108E+03 -0.88997E-09 0.69917E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217108E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413883240E+02 ( 0.50289E+00/electron) + hartree energy : 0.4603491736E+02 ( 0.95906E+00/electron) + exc-corr energy : -0.5250532906E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020078843E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474747412E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442368740E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3281281964E+01 ( -0.68360E-01/electron) + V_Coul (planewave) : 0.9206983473E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788758748E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363188692E+00 + + orbital energies: + 0.7050412E+00 ( 19.185eV) + 0.6114516E+00 ( 16.639eV) + 0.5779278E+00 ( 15.726eV) + 0.5627739E+00 ( 15.314eV) + 0.5565212E+00 ( 15.144eV) + 0.5465603E+00 ( 14.873eV) + 0.5418140E+00 ( 14.744eV) + 0.5415395E+00 ( 14.736eV) + 0.5285766E+00 ( 14.383eV) + 0.5145467E+00 ( 14.002eV) + 0.5054404E+00 ( 13.754eV) + 0.4963606E+00 ( 13.507eV) + 0.4706397E+00 ( 12.807eV) + 0.4644778E+00 ( 12.639eV) + 0.4636950E+00 ( 12.618eV) + 0.4303736E+00 ( 11.711eV) + 0.4254025E+00 ( 11.576eV) + 0.4185354E+00 ( 11.389eV) + 0.4018439E+00 ( 10.935eV) + 0.3881403E+00 ( 10.562eV) + 0.3606421E+00 ( 9.814eV) + 0.3535580E+00 ( 9.621eV) + 0.3408311E+00 ( 9.275eV) + 0.3265320E+00 ( 8.885eV) + 0.3204940E+00 ( 8.721eV) + 0.3199514E+00 ( 8.706eV) + 0.3156903E+00 ( 8.590eV) + 0.2989367E+00 ( 8.135eV) + 0.2730966E+00 ( 7.431eV) + 0.2339496E+00 ( 6.366eV) + 0.2114444E+00 ( 5.754eV) + 0.2031109E+00 ( 5.527eV) + 0.1848637E+00 ( 5.030eV) + 0.1819972E+00 ( 4.952eV) + 0.1658469E+00 ( 4.513eV) + 0.1525274E+00 ( 4.151eV) + -0.5869273E-01 ( -1.597eV) + -0.9361582E-01 ( -2.547eV) + -0.1141421E+00 ( -3.106eV) + -0.1276276E+00 ( -3.473eV) + -0.1368685E+00 ( -3.724eV) + -0.1425122E+00 ( -3.878eV) + -0.1749316E+00 ( -4.760eV) + -0.2281430E+00 ( -6.208eV) + -0.2524462E+00 ( -6.869eV) + -0.2839710E+00 ( -7.727eV) + -0.3135428E+00 ( -8.532eV) + -0.3992242E+00 ( -10.864eV) + + Total PSPW energy : -0.2085217108E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00312 0.00147 0.00608 ) + 2 Si ( 0.00312 -0.00147 -0.00608 ) + 3 Si ( 0.00228 -0.00513 -0.00099 ) + 4 Si ( -0.00228 0.00513 0.00099 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00361 -0.00232 -0.00159 ) + 7 Mg ( 0.00361 0.00232 0.00159 ) + 8 O ( -0.00177 0.00565 -0.00686 ) + 9 O ( 0.00177 -0.00565 0.00686 ) + 10 O ( 0.00559 0.00390 -0.00836 ) + 11 O ( -0.00559 -0.00390 0.00836 ) + 12 O ( -0.00203 -0.00545 -0.00315 ) + 13 O ( 0.00203 0.00545 0.00315 ) + 14 O ( -0.00289 0.00155 -0.00051 ) + 15 O ( 0.00289 -0.00155 0.00051 ) + 16 O ( -0.00078 -0.00994 0.00201 ) + 17 O ( 0.00078 0.00994 -0.00201 ) + 18 O ( -0.00552 0.00092 -0.00986 ) + 19 O ( 0.00552 -0.00092 0.00986 ) + 20 H ( -0.00187 0.00213 0.00082 ) + 21 H ( 0.00187 -0.00213 -0.00082 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.345338E-01 + |F|/nion = 0.164447E-02 + max|Fatom|= 0.113359E-01 ( 0.583eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00574 -0.00636 0.00907 ) + ( -0.01293 0.00414 -0.01665 ) + ( 0.01323 -0.01484 0.00119 ) + =================================================== + |S| = 0.31834E-01 + pressure = -.137E-03 au + = -.404E-01 Mbar + = -.404E+01 GPa + = -.399E+05 atm + + + dE/da = -0.00598 + dE/db = 0.00414 + dE/dc = -0.00129 + dE/dalpha = 0.16433 + dE/dbeta = -0.08913 + dE/dgamma = 0.09281 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304662E+01 + main loop : 0.113884E+02 + epilogue : 0.383461E-01 + total : 0.144734E+02 + cputime/step: 0.271153E+00 ( 42 evalulations, 18 linesearches) + + +Time spent doing total step + FFTs : 0.796046E-01 0.189535E-02 + dot products : 0.157075E+01 0.373987E-01 + geodesic : 0.113315E+01 0.269798E-01 + ffm_dgemm : 0.216539E+00 0.515569E-02 + fmf_dgemm : 0.942593E+00 0.224427E-01 + m_diagonalize : 0.220950E-01 0.526071E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.148249E+00 0.352973E-02 + local pseudopotentials : 0.436306E-02 0.103882E-03 + non-local pseudopotentials : 0.217514E+01 0.517890E-01 + hartree potentials : 0.693750E-02 0.165179E-03 + ion-ion interaction : 0.154046E+01 0.366775E-01 + structure factors : 0.661488E-01 0.157497E-02 + phase factors : 0.650883E-04 0.154972E-05 + masking and packing : 0.210118E+00 0.500281E-02 + queue fft : 0.198697E+01 0.473087E-01 + queue fft (serial) : 0.105242E+01 0.250576E-01 + queue fft (message passing): 0.762910E+00 0.181645E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 85 -208.52171082 -2.4D-05 0.16433 0.04726 0.00002 0.00018 5813.5 + ok ok + + Forcing step in negative mode 1 eval=-3.4D+01 grad= 1.4D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99950383356619 47.99999999999999 4.9616643380545611E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.726 0.174 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.423 0.854 9.602 > + reciprocal: b1=< 0.934 0.000 0.138 > + b2=< -0.015 0.574 -0.053 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.729 b= 10.955 c= 9.745 + alpha= 84.972 beta= 98.265 gamma= 88.517 + omega= 707.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64377585 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085091044E+03 -0.46878E-03 0.76558E-01 + 20 -0.2085099532E+03 -0.69030E-05 0.23160E-04 + 30 -0.2085099693E+03 -0.25450E-06 0.47796E-06 + 40 -0.2085099699E+03 -0.83572E-08 0.14342E-07 + 50 -0.2085099699E+03 -0.86544E-09 0.25635E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085099699E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2429011428E+02 ( 0.50604E+00/electron) + hartree energy : 0.4576345120E+02 ( 0.95341E+00/electron) + exc-corr energy : -0.5251001119E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2024188308E+03 ( -0.96390E+01/ion) + + kinetic (planewave) : 0.1474738874E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1435466753E+03 ( -0.29906E+01/electron) + V_nl (planewave) : -0.3271791266E+01 ( -0.68162E-01/electron) + V_Coul (planewave) : 0.9152690239E+02 ( 0.19068E+01/electron) + V_xc. (planewave) : -0.6789220895E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8352921001E+00 + + orbital energies: + 0.7039391E+00 ( 19.155eV) + 0.6066895E+00 ( 16.509eV) + 0.5802599E+00 ( 15.790eV) + 0.5652717E+00 ( 15.382eV) + 0.5615431E+00 ( 15.280eV) + 0.5469608E+00 ( 14.884eV) + 0.5463157E+00 ( 14.866eV) + 0.5417388E+00 ( 14.742eV) + 0.5331568E+00 ( 14.508eV) + 0.5180785E+00 ( 14.098eV) + 0.5081837E+00 ( 13.828eV) + 0.4946105E+00 ( 13.459eV) + 0.4687521E+00 ( 12.755eV) + 0.4680444E+00 ( 12.736eV) + 0.4638932E+00 ( 12.623eV) + 0.4342766E+00 ( 11.817eV) + 0.4255777E+00 ( 11.581eV) + 0.4222928E+00 ( 11.491eV) + 0.4027912E+00 ( 10.961eV) + 0.3922554E+00 ( 10.674eV) + 0.3623858E+00 ( 9.861eV) + 0.3560211E+00 ( 9.688eV) + 0.3402510E+00 ( 9.259eV) + 0.3292349E+00 ( 8.959eV) + 0.3205244E+00 ( 8.722eV) + 0.3204081E+00 ( 8.719eV) + 0.3167458E+00 ( 8.619eV) + 0.3007721E+00 ( 8.184eV) + 0.2756634E+00 ( 7.501eV) + 0.2361550E+00 ( 6.426eV) + 0.2088742E+00 ( 5.684eV) + 0.2057559E+00 ( 5.599eV) + 0.1841522E+00 ( 5.011eV) + 0.1837164E+00 ( 4.999eV) + 0.1677788E+00 ( 4.566eV) + 0.1570583E+00 ( 4.274eV) + -0.5224731E-01 ( -1.422eV) + -0.9213217E-01 ( -2.507eV) + -0.1137253E+00 ( -3.095eV) + -0.1277859E+00 ( -3.477eV) + -0.1353626E+00 ( -3.683eV) + -0.1451598E+00 ( -3.950eV) + -0.1727388E+00 ( -4.700eV) + -0.2261518E+00 ( -6.154eV) + -0.2508381E+00 ( -6.826eV) + -0.2850996E+00 ( -7.758eV) + -0.3058873E+00 ( -8.324eV) + -0.3979430E+00 ( -10.829eV) + + Total PSPW energy : -0.2085099699E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305885E+01 + main loop : 0.165726E+02 + epilogue : 0.374510E-01 + total : 0.196689E+02 + cputime/step: 0.160899E+00 ( 103 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.129219E+00 0.125455E-02 + dot products : 0.328028E+01 0.318474E-01 + geodesic : 0.322022E+01 0.312643E-01 + ffm_dgemm : 0.549708E+00 0.533697E-02 + fmf_dgemm : 0.233653E+01 0.226848E-01 + m_diagonalize : 0.544868E-01 0.528998E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.364558E+00 0.353939E-02 + local pseudopotentials : 0.558853E-03 0.542576E-05 + non-local pseudopotentials : 0.413675E+01 0.401626E-01 + hartree potentials : 0.161889E-01 0.157173E-03 + ion-ion interaction : 0.148597E+01 0.144269E-01 + structure factors : 0.121196E+00 0.117666E-02 + phase factors : 0.638962E-04 0.620351E-06 + masking and packing : 0.468786E+00 0.455132E-02 + queue fft : 0.486685E+01 0.472510E-01 + queue fft (serial) : 0.262370E+01 0.254728E-01 + queue fft (message passing): 0.183746E+01 0.178395E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:29 2011 <<< + Line search: + step= 1.00 grad=-8.7D-03 hess= 2.0D-02 energy= -208.509970 mode=bracket + new step= 0.21 predicted energy= -208.522634 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962187276185 48.00000000000000 3.7812723815022764E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.136 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.378 0.730 9.619 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.012 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.964 c= 9.745 + alpha= 85.703 beta= 98.040 gamma= 88.841 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64213998 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085034773E+03 -0.28594E-03 0.47476E-01 + 20 -0.2085039971E+03 -0.41331E-05 0.13829E-04 + 30 -0.2085040067E+03 -0.14647E-06 0.26425E-06 + 40 -0.2085040070E+03 -0.48889E-08 0.83995E-08 + 50 -0.2085040071E+03 -0.79244E-09 0.13572E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085040071E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2417129230E+02 ( 0.50357E+00/electron) + hartree energy : 0.4596004930E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5250251624E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020962724E+03 ( -0.96236E+01/ion) + + kinetic (planewave) : 0.1474267016E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1440395758E+03 ( -0.30008E+01/electron) + V_nl (planewave) : -0.3252393445E+01 ( -0.67758E-01/electron) + V_Coul (planewave) : 0.9192009859E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6788353861E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8360453565E+00 + + orbital energies: + 0.7047904E+00 ( 19.178eV) + 0.6102134E+00 ( 16.605eV) + 0.5781783E+00 ( 15.733eV) + 0.5630278E+00 ( 15.321eV) + 0.5577172E+00 ( 15.176eV) + 0.5456940E+00 ( 14.849eV) + 0.5433241E+00 ( 14.785eV) + 0.5428321E+00 ( 14.771eV) + 0.5296791E+00 ( 14.413eV) + 0.5153316E+00 ( 14.023eV) + 0.5058700E+00 ( 13.766eV) + 0.4960849E+00 ( 13.499eV) + 0.4703351E+00 ( 12.799eV) + 0.4645838E+00 ( 12.642eV) + 0.4644106E+00 ( 12.637eV) + 0.4312055E+00 ( 11.734eV) + 0.4255168E+00 ( 11.579eV) + 0.4195857E+00 ( 11.418eV) + 0.4021284E+00 ( 10.943eV) + 0.3893137E+00 ( 10.594eV) + 0.3610442E+00 ( 9.825eV) + 0.3543358E+00 ( 9.642eV) + 0.3406543E+00 ( 9.270eV) + 0.3271635E+00 ( 8.903eV) + 0.3203839E+00 ( 8.718eV) + 0.3200919E+00 ( 8.710eV) + 0.3162278E+00 ( 8.605eV) + 0.2993691E+00 ( 8.146eV) + 0.2737745E+00 ( 7.450eV) + 0.2344046E+00 ( 6.379eV) + 0.2108455E+00 ( 5.737eV) + 0.2035900E+00 ( 5.540eV) + 0.1847297E+00 ( 5.027eV) + 0.1823238E+00 ( 4.961eV) + 0.1663903E+00 ( 4.528eV) + 0.1534586E+00 ( 4.176eV) + -0.5754671E-01 ( -1.566eV) + -0.9344469E-01 ( -2.543eV) + -0.1142462E+00 ( -3.109eV) + -0.1277538E+00 ( -3.476eV) + -0.1366992E+00 ( -3.720eV) + -0.1431700E+00 ( -3.896eV) + -0.1746488E+00 ( -4.752eV) + -0.2278607E+00 ( -6.200eV) + -0.2521993E+00 ( -6.863eV) + -0.2842961E+00 ( -7.736eV) + -0.3120797E+00 ( -8.492eV) + -0.3990186E+00 ( -10.858eV) + + Total PSPW energy : -0.2085040071E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307443E+01 + main loop : 0.167690E+02 + epilogue : 0.372381E-01 + total : 0.198806E+02 + cputime/step: 0.162806E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.128384E+00 0.124645E-02 + dot products : 0.337320E+01 0.327496E-01 + geodesic : 0.320249E+01 0.310921E-01 + ffm_dgemm : 0.539857E+00 0.524133E-02 + fmf_dgemm : 0.240945E+01 0.233927E-01 + m_diagonalize : 0.546660E-01 0.530738E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.364635E+00 0.354015E-02 + local pseudopotentials : 0.581026E-03 0.564103E-05 + non-local pseudopotentials : 0.441282E+01 0.428430E-01 + hartree potentials : 0.167310E-01 0.162437E-03 + ion-ion interaction : 0.148682E+01 0.144351E-01 + structure factors : 0.124838E+00 0.121202E-02 + phase factors : 0.860691E-04 0.835622E-06 + masking and packing : 0.454979E+00 0.441727E-02 + queue fft : 0.482910E+01 0.468845E-01 + queue fft (serial) : 0.260023E+01 0.252450E-01 + queue fft (message passing): 0.181541E+01 0.176253E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs number of processors used: 1 processor grid : 1 x 1 @@ -97209,18 +117588,18 @@ Time spent doing total step cell_name: cell_default lattice: a1=< 6.719 0.128 0.000 > a2=< 0.000 10.965 0.000 > - a3=< -1.362 0.736 9.621 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > + a3=< -1.369 0.705 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.965 c= 9.745 - alpha= 85.668 beta= 97.950 gamma= 88.906 - omega= 708.8 + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.851 beta= 97.994 gamma= 88.906 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193772 + madelung= 1.64182227 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -97235,86 +117614,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:45:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085064285E+03 -0.45998E-04 0.33576E-02 - 20 -0.2085065072E+03 -0.68332E-06 0.19714E-05 - 30 -0.2085065088E+03 -0.25580E-07 0.46118E-07 - 40 -0.2085065089E+03 -0.78084E-09 0.12338E-08 - 50 -0.2085065089E+03 -0.42644E-09 0.20286E-11 + 10 -0.2085147892E+03 -0.13113E-04 0.19704E-02 + 20 -0.2085148132E+03 -0.19202E-06 0.65370E-06 + 30 -0.2085148137E+03 -0.70005E-08 0.12230E-07 + 40 -0.2085148137E+03 -0.95848E-09 0.34181E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:46:04 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085065089E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420747543E+02 ( 0.50432E+00/electron) - hartree energy : 0.4592059718E+02 ( 0.95668E+00/electron) - exc-corr energy : -0.5249469873E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021719774E+03 ( -0.96272E+01/ion) + total energy : -0.2085148137E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414717962E+02 ( 0.50307E+00/electron) + hartree energy : 0.4601372293E+02 ( 0.95862E+00/electron) + exc-corr energy : -0.5250402765E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020300277E+03 ( -0.96205E+01/ion) - kinetic (planewave) : 0.1473843925E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1439060246E+03 ( -0.29980E+01/electron) - V_nl (planewave) : -0.3238797843E+01 ( -0.67475E-01/electron) - V_Coul (planewave) : 0.9184119435E+02 ( 0.19134E+01/electron) - V_xc. (planewave) : -0.6787328898E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357527889E+00 + kinetic (planewave) : 0.1474533150E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441805845E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3267211709E+01 ( -0.68067E-01/electron) + V_Coul (planewave) : 0.9202744586E+02 ( 0.19172E+01/electron) + V_xc. (planewave) : -0.6788578501E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362384758E+00 orbital energies: - 0.7055663E+00 ( 19.200eV) - 0.6091675E+00 ( 16.576eV) - 0.5787345E+00 ( 15.748eV) - 0.5622589E+00 ( 15.300eV) - 0.5566978E+00 ( 15.149eV) - 0.5455698E+00 ( 14.846eV) - 0.5438351E+00 ( 14.799eV) - 0.5438327E+00 ( 14.799eV) - 0.5301068E+00 ( 14.425eV) - 0.5153548E+00 ( 14.024eV) - 0.5068564E+00 ( 13.792eV) - 0.4943179E+00 ( 13.451eV) - 0.4726689E+00 ( 12.862eV) - 0.4662911E+00 ( 12.689eV) - 0.4638209E+00 ( 12.621eV) - 0.4335558E+00 ( 11.798eV) - 0.4250370E+00 ( 11.566eV) - 0.4202523E+00 ( 11.436eV) - 0.4020659E+00 ( 10.941eV) - 0.3914562E+00 ( 10.652eV) - 0.3617841E+00 ( 9.845eV) - 0.3549998E+00 ( 9.660eV) - 0.3396721E+00 ( 9.243eV) - 0.3277392E+00 ( 8.918eV) - 0.3210908E+00 ( 8.737eV) - 0.3189003E+00 ( 8.678eV) - 0.3159045E+00 ( 8.596eV) - 0.2988323E+00 ( 8.132eV) - 0.2735275E+00 ( 7.443eV) - 0.2342901E+00 ( 6.375eV) - 0.2102257E+00 ( 5.721eV) - 0.2040901E+00 ( 5.554eV) - 0.1826016E+00 ( 4.969eV) - 0.1824887E+00 ( 4.966eV) - 0.1693724E+00 ( 4.609eV) - 0.1565095E+00 ( 4.259eV) - -0.5596019E-01 ( -1.523eV) - -0.9221718E-01 ( -2.509eV) - -0.1149519E+00 ( -3.128eV) - -0.1291184E+00 ( -3.514eV) - -0.1357908E+00 ( -3.695eV) - -0.1433952E+00 ( -3.902eV) - -0.1733814E+00 ( -4.718eV) - -0.2272699E+00 ( -6.184eV) - -0.2525970E+00 ( -6.874eV) - -0.2833569E+00 ( -7.711eV) - -0.3095575E+00 ( -8.424eV) - -0.3981411E+00 ( -10.834eV) + 0.7049610E+00 ( 19.183eV) + 0.6111277E+00 ( 16.630eV) + 0.5780215E+00 ( 15.729eV) + 0.5626825E+00 ( 15.311eV) + 0.5565514E+00 ( 15.145eV) + 0.5464399E+00 ( 14.870eV) + 0.5423122E+00 ( 14.757eV) + 0.5419963E+00 ( 14.749eV) + 0.5287832E+00 ( 14.389eV) + 0.5147362E+00 ( 14.007eV) + 0.5055371E+00 ( 13.756eV) + 0.4963254E+00 ( 13.506eV) + 0.4707675E+00 ( 12.810eV) + 0.4644548E+00 ( 12.639eV) + 0.4639214E+00 ( 12.624eV) + 0.4305307E+00 ( 11.715eV) + 0.4252731E+00 ( 11.572eV) + 0.4188116E+00 ( 11.397eV) + 0.4020609E+00 ( 10.941eV) + 0.3885570E+00 ( 10.573eV) + 0.3607608E+00 ( 9.817eV) + 0.3539133E+00 ( 9.631eV) + 0.3407756E+00 ( 9.273eV) + 0.3267013E+00 ( 8.890eV) + 0.3204737E+00 ( 8.721eV) + 0.3199879E+00 ( 8.707eV) + 0.3158476E+00 ( 8.595eV) + 0.2990724E+00 ( 8.138eV) + 0.2731692E+00 ( 7.433eV) + 0.2340671E+00 ( 6.369eV) + 0.2113239E+00 ( 5.750eV) + 0.2032241E+00 ( 5.530eV) + 0.1848726E+00 ( 5.031eV) + 0.1820879E+00 ( 4.955eV) + 0.1660345E+00 ( 4.518eV) + 0.1527866E+00 ( 4.158eV) + -0.5846067E-01 ( -1.591eV) + -0.9363480E-01 ( -2.548eV) + -0.1141938E+00 ( -3.107eV) + -0.1276575E+00 ( -3.474eV) + -0.1368542E+00 ( -3.724eV) + -0.1427025E+00 ( -3.883eV) + -0.1749009E+00 ( -4.759eV) + -0.2280976E+00 ( -6.207eV) + -0.2523894E+00 ( -6.868eV) + -0.2840869E+00 ( -7.730eV) + -0.3131886E+00 ( -8.522eV) + -0.3991931E+00 ( -10.863eV) - Total PSPW energy : -0.2085065089E+03 + Total PSPW energy : -0.2085148137E+03 === Spin Contamination === @@ -97350,40 +117728,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308747E+01 - main loop : 0.142988E+02 - epilogue : 0.390270E-01 - total : 0.174253E+02 - cputime/step: 0.148946E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.306742E+01 + main loop : 0.123288E+02 + epilogue : 0.369349E-01 + total : 0.154332E+02 + cputime/step: 0.152208E+00 ( 81 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.115649E+00 0.120468E-02 - dot products : 0.263205E+01 0.274171E-01 - geodesic : 0.259757E+01 0.270580E-01 - ffm_dgemm : 0.498561E+00 0.519335E-02 - fmf_dgemm : 0.199289E+01 0.207592E-01 - m_diagonalize : 0.486073E-01 0.506327E-03 + FFTs : 0.100630E+00 0.124235E-02 + dot products : 0.235543E+01 0.290794E-01 + geodesic : 0.219523E+01 0.271016E-01 + ffm_dgemm : 0.425789E+00 0.525665E-02 + fmf_dgemm : 0.172588E+01 0.213071E-01 + m_diagonalize : 0.428288E-01 0.528751E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339676E+00 0.353830E-02 - local pseudopotentials : 0.546932E-03 0.569721E-05 - non-local pseudopotentials : 0.335459E+01 0.349437E-01 - hartree potentials : 0.132651E-01 0.138178E-03 - ion-ion interaction : 0.147802E+01 0.153960E-01 - structure factors : 0.111165E+00 0.115797E-02 - phase factors : 0.638962E-04 0.665585E-06 - masking and packing : 0.475864E+00 0.495692E-02 - queue fft : 0.448858E+01 0.467561E-01 - queue fft (serial) : 0.244128E+01 0.254300E-01 - queue fft (message passing): 0.170407E+01 0.177507E-01 + exchange correlation : 0.289238E+00 0.357084E-02 + local pseudopotentials : 0.607014E-03 0.749400E-05 + non-local pseudopotentials : 0.306105E+01 0.377908E-01 + hartree potentials : 0.122223E-01 0.150892E-03 + ion-ion interaction : 0.119042E+01 0.146966E-01 + structure factors : 0.952387E-01 0.117579E-02 + phase factors : 0.557899E-04 0.688765E-06 + masking and packing : 0.358073E+00 0.442065E-02 + queue fft : 0.369865E+01 0.456623E-01 + queue fft (serial) : 0.204924E+01 0.252992E-01 + queue fft (message passing): 0.134147E+01 0.165614E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:04:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:46:04 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -97399,7 +117777,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:46:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -97484,20 +117862,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > + lattice: a1=< 6.719 0.123 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.725 9.623 > + a3=< -1.363 0.688 9.624 > reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + b2=< -0.010 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.733 beta= 97.918 gamma= 88.963 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.949 beta= 97.964 gamma= 88.950 omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190322 + madelung= 1.64161302 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -97512,85 +117890,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:46:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085177274E+03 -0.10648E-05 0.65459E-04 - 20 -0.2085177293E+03 -0.19405E-07 0.55973E-07 - 30 -0.2085177294E+03 -0.77583E-09 0.13984E-08 - 40 -0.2085177294E+03 -0.54561E-09 0.26332E-11 + 10 -0.2085212148E+03 -0.61396E-05 0.87538E-03 + 20 -0.2085212258E+03 -0.92161E-07 0.33834E-06 + 30 -0.2085212260E+03 -0.32608E-08 0.64588E-08 + 40 -0.2085212260E+03 -0.76780E-09 0.97797E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:46:20 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085177294E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418272695E+02 ( 0.50381E+00/electron) - hartree energy : 0.4593692122E+02 ( 0.95702E+00/electron) - exc-corr energy : -0.5249321577E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021418351E+03 ( -0.96258E+01/ion) + total energy : -0.2085212260E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413170943E+02 ( 0.50274E+00/electron) + hartree energy : 0.4604946803E+02 ( 0.95936E+00/electron) + exc-corr energy : -0.5250506479E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019857108E+03 ( -0.96184E+01/ion) - kinetic (planewave) : 0.1473941512E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439639528E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3249798049E+01 ( -0.67704E-01/electron) - V_Coul (planewave) : 0.9187384243E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6787151581E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359315702E+00 + kinetic (planewave) : 0.1474736695E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442730509E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3280537094E+01 ( -0.68345E-01/electron) + V_Coul (planewave) : 0.9209893606E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788730814E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363659797E+00 orbital energies: - 0.7053972E+00 ( 19.195eV) - 0.6089601E+00 ( 16.571eV) - 0.5786097E+00 ( 15.745eV) - 0.5616336E+00 ( 15.283eV) - 0.5556497E+00 ( 15.120eV) - 0.5453220E+00 ( 14.839eV) - 0.5433984E+00 ( 14.787eV) - 0.5432937E+00 ( 14.784eV) - 0.5298161E+00 ( 14.417eV) - 0.5149415E+00 ( 14.012eV) - 0.5067043E+00 ( 13.788eV) - 0.4942714E+00 ( 13.450eV) - 0.4725415E+00 ( 12.859eV) - 0.4660634E+00 ( 12.682eV) - 0.4636070E+00 ( 12.615eV) - 0.4331763E+00 ( 11.787eV) - 0.4245179E+00 ( 11.552eV) - 0.4195257E+00 ( 11.416eV) - 0.4018457E+00 ( 10.935eV) - 0.3912743E+00 ( 10.647eV) - 0.3614345E+00 ( 9.835eV) - 0.3547903E+00 ( 9.654eV) - 0.3393894E+00 ( 9.235eV) - 0.3273784E+00 ( 8.908eV) - 0.3208597E+00 ( 8.731eV) - 0.3187402E+00 ( 8.673eV) - 0.3156336E+00 ( 8.589eV) - 0.2986408E+00 ( 8.126eV) - 0.2730939E+00 ( 7.431eV) - 0.2341311E+00 ( 6.371eV) - 0.2101820E+00 ( 5.719eV) - 0.2038525E+00 ( 5.547eV) - 0.1824089E+00 ( 4.964eV) - 0.1822195E+00 ( 4.958eV) - 0.1692450E+00 ( 4.605eV) - 0.1563951E+00 ( 4.256eV) - -0.5615821E-01 ( -1.528eV) - -0.9255567E-01 ( -2.519eV) - -0.1150992E+00 ( -3.132eV) - -0.1293367E+00 ( -3.519eV) - -0.1360687E+00 ( -3.703eV) - -0.1433815E+00 ( -3.902eV) - -0.1734862E+00 ( -4.721eV) - -0.2273984E+00 ( -6.188eV) - -0.2526749E+00 ( -6.876eV) - -0.2834481E+00 ( -7.713eV) - -0.3097714E+00 ( -8.429eV) - -0.3982018E+00 ( -10.836eV) + 0.7051005E+00 ( 19.187eV) + 0.6117133E+00 ( 16.646eV) + 0.5778245E+00 ( 15.724eV) + 0.5627447E+00 ( 15.313eV) + 0.5564419E+00 ( 15.142eV) + 0.5467670E+00 ( 14.878eV) + 0.5415398E+00 ( 14.736eV) + 0.5413410E+00 ( 14.731eV) + 0.5283197E+00 ( 14.376eV) + 0.5143279E+00 ( 13.996eV) + 0.5053014E+00 ( 13.750eV) + 0.4963855E+00 ( 13.507eV) + 0.4707435E+00 ( 12.810eV) + 0.4644689E+00 ( 12.639eV) + 0.4634963E+00 ( 12.612eV) + 0.4301906E+00 ( 11.706eV) + 0.4254392E+00 ( 11.577eV) + 0.4183831E+00 ( 11.385eV) + 0.4018477E+00 ( 10.935eV) + 0.3879044E+00 ( 10.555eV) + 0.3605877E+00 ( 9.812eV) + 0.3534838E+00 ( 9.619eV) + 0.3408572E+00 ( 9.275eV) + 0.3264215E+00 ( 8.882eV) + 0.3205956E+00 ( 8.724eV) + 0.3198864E+00 ( 8.705eV) + 0.3155471E+00 ( 8.587eV) + 0.2988184E+00 ( 8.131eV) + 0.2730040E+00 ( 7.429eV) + 0.2338389E+00 ( 6.363eV) + 0.2115860E+00 ( 5.758eV) + 0.2029816E+00 ( 5.523eV) + 0.1848998E+00 ( 5.031eV) + 0.1819050E+00 ( 4.950eV) + 0.1657559E+00 ( 4.510eV) + 0.1522473E+00 ( 4.143eV) + -0.5903042E-01 ( -1.606eV) + -0.9369813E-01 ( -2.550eV) + -0.1141610E+00 ( -3.107eV) + -0.1276343E+00 ( -3.473eV) + -0.1369490E+00 ( -3.727eV) + -0.1423845E+00 ( -3.875eV) + -0.1750435E+00 ( -4.763eV) + -0.2282433E+00 ( -6.211eV) + -0.2525353E+00 ( -6.872eV) + -0.2839095E+00 ( -7.726eV) + -0.3139488E+00 ( -8.543eV) + -0.3993048E+00 ( -10.866eV) - Total PSPW energy : -0.2085177294E+03 + Total PSPW energy : -0.2085212260E+03 === Spin Contamination === @@ -97626,44 +118004,572 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306950E+01 - main loop : 0.108290E+02 - epilogue : 0.357509E-01 - total : 0.139342E+02 - cputime/step: 0.150402E+00 ( 72 evalulations, 31 linesearches) + prologue : 0.306353E+01 + main loop : 0.127504E+02 + epilogue : 0.366299E-01 + total : 0.158506E+02 + cputime/step: 0.165590E+00 ( 77 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.883467E-01 0.122704E-02 - dot products : 0.192614E+01 0.267520E-01 - geodesic : 0.191105E+01 0.265424E-01 - ffm_dgemm : 0.379544E+00 0.527144E-02 - fmf_dgemm : 0.151360E+01 0.210222E-01 - m_diagonalize : 0.367742E-01 0.510752E-03 + FFTs : 0.973310E-01 0.126404E-02 + dot products : 0.262023E+01 0.340290E-01 + geodesic : 0.235976E+01 0.306462E-01 + ffm_dgemm : 0.411379E+00 0.534259E-02 + fmf_dgemm : 0.175696E+01 0.228177E-01 + m_diagonalize : 0.411570E-01 0.534507E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255031E+00 0.354210E-02 - local pseudopotentials : 0.619173E-03 0.859963E-05 - non-local pseudopotentials : 0.248119E+01 0.344610E-01 - hartree potentials : 0.978732E-02 0.135935E-03 - ion-ion interaction : 0.118199E+01 0.164165E-01 - structure factors : 0.855000E-01 0.118750E-02 - phase factors : 0.629425E-04 0.874201E-06 - masking and packing : 0.369299E+00 0.512916E-02 - queue fft : 0.343261E+01 0.476752E-01 - queue fft (serial) : 0.185768E+01 0.258012E-01 - queue fft (message passing): 0.130592E+01 0.181378E-01 + exchange correlation : 0.272803E+00 0.354290E-02 + local pseudopotentials : 0.579119E-03 0.752102E-05 + non-local pseudopotentials : 0.337492E+01 0.438301E-01 + hartree potentials : 0.121803E-01 0.158186E-03 + ion-ion interaction : 0.118915E+01 0.154435E-01 + structure factors : 0.973339E-01 0.126408E-02 + phase factors : 0.791550E-04 0.102799E-05 + masking and packing : 0.348039E+00 0.451999E-02 + queue fft : 0.362966E+01 0.471385E-01 + queue fft (serial) : 0.193471E+01 0.251261E-01 + queue fft (message passing): 0.138232E+01 0.179522E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:04:22 2011 <<< -warning: line search wanted E= -208.517855 found E= -208.506509 Backtracked to alpha= 0.03 + >>> JOB COMPLETED AT Thu Apr 7 08:46:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:46:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987443925988 48.00000000000001 1.2556074012337604E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.705 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.851 beta= 97.994 gamma= 88.906 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64182227 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085148046E+03 -0.51480E-05 0.85572E-03 + 20 -0.2085148140E+03 -0.77437E-07 0.28328E-06 + 30 -0.2085148142E+03 -0.27263E-08 0.52990E-08 + 40 -0.2085148142E+03 -0.89902E-09 0.56181E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:46:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085148142E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414740384E+02 ( 0.50307E+00/electron) + hartree energy : 0.4601788983E+02 ( 0.95871E+00/electron) + exc-corr energy : -0.5250409823E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020261241E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474538478E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441887170E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3267612477E+01 ( -0.68075E-01/electron) + V_Coul (planewave) : 0.9203577966E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788589409E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362375468E+00 + + orbital energies: + 0.7049324E+00 ( 19.182eV) + 0.6111468E+00 ( 16.630eV) + 0.5780183E+00 ( 15.729eV) + 0.5627103E+00 ( 15.312eV) + 0.5565729E+00 ( 15.145eV) + 0.5464508E+00 ( 14.870eV) + 0.5423082E+00 ( 14.757eV) + 0.5420044E+00 ( 14.749eV) + 0.5287891E+00 ( 14.389eV) + 0.5147350E+00 ( 14.007eV) + 0.5055511E+00 ( 13.757eV) + 0.4963223E+00 ( 13.506eV) + 0.4707705E+00 ( 12.810eV) + 0.4644727E+00 ( 12.639eV) + 0.4639311E+00 ( 12.624eV) + 0.4305327E+00 ( 11.715eV) + 0.4252710E+00 ( 11.572eV) + 0.4188322E+00 ( 11.397eV) + 0.4020728E+00 ( 10.941eV) + 0.3885378E+00 ( 10.573eV) + 0.3607649E+00 ( 9.817eV) + 0.3539142E+00 ( 9.631eV) + 0.3407792E+00 ( 9.273eV) + 0.3267062E+00 ( 8.890eV) + 0.3204809E+00 ( 8.721eV) + 0.3199811E+00 ( 8.707eV) + 0.3158390E+00 ( 8.594eV) + 0.2990774E+00 ( 8.138eV) + 0.2731616E+00 ( 7.433eV) + 0.2340663E+00 ( 6.369eV) + 0.2113374E+00 ( 5.751eV) + 0.2032186E+00 ( 5.530eV) + 0.1848566E+00 ( 5.030eV) + 0.1820862E+00 ( 4.955eV) + 0.1660237E+00 ( 4.518eV) + 0.1527873E+00 ( 4.158eV) + -0.5845340E-01 ( -1.591eV) + -0.9361995E-01 ( -2.548eV) + -0.1141837E+00 ( -3.107eV) + -0.1276588E+00 ( -3.474eV) + -0.1368527E+00 ( -3.724eV) + -0.1426798E+00 ( -3.883eV) + -0.1749119E+00 ( -4.760eV) + -0.2281035E+00 ( -6.207eV) + -0.2523878E+00 ( -6.868eV) + -0.2840978E+00 ( -7.731eV) + -0.3131950E+00 ( -8.523eV) + -0.3991966E+00 ( -10.863eV) + + Total PSPW energy : -0.2085148142E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308050E+01 + main loop : 0.121246E+02 + epilogue : 0.372229E-01 + total : 0.152423E+02 + cputime/step: 0.161661E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.939424E-01 0.125257E-02 + dot products : 0.249269E+01 0.332358E-01 + geodesic : 0.205462E+01 0.273949E-01 + ffm_dgemm : 0.398144E+00 0.530859E-02 + fmf_dgemm : 0.162512E+01 0.216682E-01 + m_diagonalize : 0.397434E-01 0.529912E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265671E+00 0.354229E-02 + local pseudopotentials : 0.562906E-03 0.750542E-05 + non-local pseudopotentials : 0.320411E+01 0.427214E-01 + hartree potentials : 0.115843E-01 0.154457E-03 + ion-ion interaction : 0.118908E+01 0.158544E-01 + structure factors : 0.958018E-01 0.127736E-02 + phase factors : 0.667572E-04 0.890096E-06 + masking and packing : 0.343687E+00 0.458249E-02 + queue fft : 0.352960E+01 0.470614E-01 + queue fft (serial) : 0.188747E+01 0.251662E-01 + queue fft (message passing): 0.133345E+01 0.177793E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:46:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:46:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.705 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.851 beta= 97.994 gamma= 88.906 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64182227 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085148137E+03 -0.30494E-07 0.85851E-05 + 20 -0.2085148138E+03 -0.47699E-09 0.17543E-08 + 30 -0.2085148138E+03 -0.33144E-09 0.22029E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:46:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085148138E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414785016E+02 ( 0.50308E+00/electron) + hartree energy : 0.4602622338E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250422797E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020183084E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474547194E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442050505E+03 ( -0.30043E+01/electron) + V_nl (planewave) : -0.3268169759E+01 ( -0.68087E-01/electron) + V_Coul (planewave) : 0.9205244675E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788609579E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362354880E+00 + + orbital energies: + 0.7048703E+00 ( 19.181eV) + 0.6111838E+00 ( 16.631eV) + 0.5780123E+00 ( 15.729eV) + 0.5627647E+00 ( 15.314eV) + 0.5566142E+00 ( 15.146eV) + 0.5464709E+00 ( 14.870eV) + 0.5423004E+00 ( 14.757eV) + 0.5420197E+00 ( 14.749eV) + 0.5288019E+00 ( 14.390eV) + 0.5147323E+00 ( 14.007eV) + 0.5055792E+00 ( 13.758eV) + 0.4963156E+00 ( 13.506eV) + 0.4707755E+00 ( 12.811eV) + 0.4645084E+00 ( 12.640eV) + 0.4639518E+00 ( 12.625eV) + 0.4305373E+00 ( 11.716eV) + 0.4252666E+00 ( 11.572eV) + 0.4188730E+00 ( 11.398eV) + 0.4020952E+00 ( 10.942eV) + 0.3885003E+00 ( 10.572eV) + 0.3607738E+00 ( 9.817eV) + 0.3539165E+00 ( 9.631eV) + 0.3407868E+00 ( 9.273eV) + 0.3267149E+00 ( 8.890eV) + 0.3204960E+00 ( 8.721eV) + 0.3199673E+00 ( 8.707eV) + 0.3158219E+00 ( 8.594eV) + 0.2990878E+00 ( 8.139eV) + 0.2731459E+00 ( 7.433eV) + 0.2340632E+00 ( 6.369eV) + 0.2113656E+00 ( 5.752eV) + 0.2032090E+00 ( 5.530eV) + 0.1848239E+00 ( 5.029eV) + 0.1820835E+00 ( 4.955eV) + 0.1660039E+00 ( 4.517eV) + 0.1527916E+00 ( 4.158eV) + -0.5843650E-01 ( -1.590eV) + -0.9359238E-01 ( -2.547eV) + -0.1141635E+00 ( -3.107eV) + -0.1276629E+00 ( -3.474eV) + -0.1368495E+00 ( -3.724eV) + -0.1426353E+00 ( -3.881eV) + -0.1749325E+00 ( -4.760eV) + -0.2281152E+00 ( -6.207eV) + -0.2523853E+00 ( -6.868eV) + -0.2841186E+00 ( -7.731eV) + -0.3132059E+00 ( -8.523eV) + -0.3992024E+00 ( -10.863eV) + + Total PSPW energy : -0.2085148138E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224054E+00 + main loop : 0.828902E+01 + epilogue : 0.366728E-01 + total : 0.854974E+01 + cputime/step: 0.159404E+00 ( 52 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.656121E-01 0.126177E-02 + dot products : 0.165714E+01 0.318681E-01 + geodesic : 0.138259E+01 0.265883E-01 + ffm_dgemm : 0.253168E+00 0.486862E-02 + fmf_dgemm : 0.104510E+01 0.200981E-01 + m_diagonalize : 0.249190E-01 0.479212E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.184312E+00 0.354445E-02 + local pseudopotentials : 0.557184E-03 0.107151E-04 + non-local pseudopotentials : 0.214458E+01 0.412419E-01 + hartree potentials : 0.791430E-02 0.152198E-03 + ion-ion interaction : 0.891410E+00 0.171425E-01 + structure factors : 0.686631E-01 0.132044E-02 + phase factors : 0.586510E-04 0.112790E-05 + masking and packing : 0.232902E+00 0.447889E-02 + queue fft : 0.240433E+01 0.462371E-01 + queue fft (serial) : 0.130480E+01 0.250924E-01 + queue fft (message passing): 0.891925E+00 0.171524E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:46:43 2011 <<< +warning: line search wanted E= -208.522634 found E= -208.504007 Giving up search, set alpha= 0.03 -------- - Step 79 + Step 86 -------- @@ -97674,44 +118580,44 @@ warning: line search wanted E= -208.517855 found E= -208.506509 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98833418 5.50571336 3.05260544 - 2 Si 14.0000 4.37605273 6.30667312 6.57003242 - 3 Si 14.0000 1.97878438 10.00490687 3.33562013 - 4 Si 14.0000 3.38560253 1.80747961 6.28701773 + 1 Si 14.0000 0.98098524 5.48633890 3.02917787 + 2 Si 14.0000 4.37070467 6.30711203 6.59361582 + 3 Si 14.0000 1.97064693 10.00781563 3.34336359 + 4 Si 14.0000 3.38104298 1.78563530 6.27943010 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25195305 9.15347975 8.74138410 - 7 Mg 12.0000 4.11243386 2.65890673 0.88125376 - 8 O 8.0000 0.10916035 8.30775585 1.64551476 - 9 O 8.0000 5.25522656 3.50463062 7.97712310 - 10 O 8.0000 3.49375260 7.26070467 3.45400498 - 11 O 8.0000 1.87063431 4.55168181 6.16863287 - 12 O 8.0000 0.60580468 5.82674921 9.56365232 - 13 O 8.0000 4.75858223 5.98563727 0.05898553 - 14 O 8.0000 1.27189929 2.10942748 2.34110232 - 15 O 8.0000 4.09248762 9.70295900 7.28153554 - 16 O 8.0000 4.61251042 11.31313667 3.58163148 - 17 O 8.0000 0.75187650 0.49924980 6.04100637 - 18 O 8.0000 0.13095305 7.71837944 5.62243431 - 19 O 8.0000 5.23343386 4.09400703 4.00020354 - 20 H 1.0000 5.57749177 9.27298719 4.86168035 - 21 H 1.0000 -0.21310485 2.53939928 4.76095751 + 6 Mg 12.0000 1.25729446 9.14401719 8.75506788 + 7 Mg 12.0000 4.09439546 2.64943374 0.86772581 + 8 O 8.0000 0.10132348 8.30633780 1.66077107 + 9 O 8.0000 5.25036643 3.48711313 7.96202262 + 10 O 8.0000 3.45055943 7.26202251 3.48640043 + 11 O 8.0000 1.90113048 4.53142841 6.13639326 + 12 O 8.0000 0.59856735 5.82019837 9.55172890 + 13 O 8.0000 4.75312257 5.97325256 0.07106479 + 14 O 8.0000 1.27137507 2.10868135 2.34010908 + 15 O 8.0000 4.08031485 9.68476958 7.28268460 + 16 O 8.0000 4.60309536 11.31698078 3.58529118 + 17 O 8.0000 0.74859455 0.47647014 6.03750251 + 18 O 8.0000 0.14009409 7.69503783 5.64999243 + 19 O 8.0000 5.21159583 4.09841310 3.97280126 + 20 H 1.0000 5.61215530 9.21559328 4.87023300 + 21 H 1.0000 -0.26046538 2.57785764 4.75256069 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.720 0.122 0.000 > + a1=< 6.719 0.127 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.725 9.623 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.733 beta= 97.918 gamma= 88.963 - omega= 709.1 + a3=< -1.367 0.701 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.875 beta= 97.987 gamma= 88.917 + omega= 709.0 reciprocal lattice vectors in a.u. - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -97751,8 +118657,33 @@ warning: line search wanted E= -208.517855 found E= -208.506509 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:22 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:46:44 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs @@ -97811,20 +118742,20 @@ warning: line search wanted E= -208.517855 found E= -208.506509 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > + lattice: a1=< 6.719 0.127 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.725 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + a3=< -1.367 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.733 beta= 97.918 gamma= 88.963 - omega= 709.1 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.875 beta= 97.987 gamma= 88.917 + omega= 709.0 density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190322 + madelung= 1.64176977 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -97839,82 +118770,84 @@ warning: line search wanted E= -208.517855 found E= -208.506509 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:46:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085177294E+03 -0.22320E-09 0.23992E-12 + 10 -0.2085165786E+03 -0.49243E-06 0.64167E-04 + 20 -0.2085165795E+03 -0.83125E-08 0.31978E-07 + 30 -0.2085165795E+03 -0.95636E-09 0.67626E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:23 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:46:57 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085177294E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418272664E+02 ( 0.50381E+00/electron) - hartree energy : 0.4593692090E+02 ( 0.95702E+00/electron) - exc-corr energy : -0.5249321574E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021418351E+03 ( -0.96258E+01/ion) + total energy : -0.2085165795E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2414317130E+02 ( 0.50298E+00/electron) + hartree energy : 0.4602267544E+02 ( 0.95881E+00/electron) + exc-corr energy : -0.5250429439E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020189598E+03 ( -0.96200E+01/ion) - kinetic (planewave) : 0.1473941511E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439639525E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3249797983E+01 ( -0.67704E-01/electron) - V_Coul (planewave) : 0.9187384181E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6787151578E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359315722E+00 + kinetic (planewave) : 0.1474590678E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442036242E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3271444373E+01 ( -0.68155E-01/electron) + V_Coul (planewave) : 0.9204535088E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788617883E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362720471E+00 orbital energies: - 0.7053972E+00 ( 19.195eV) - 0.6089601E+00 ( 16.571eV) - 0.5786096E+00 ( 15.745eV) - 0.5616336E+00 ( 15.283eV) - 0.5556497E+00 ( 15.120eV) - 0.5453220E+00 ( 14.839eV) - 0.5433984E+00 ( 14.787eV) - 0.5432937E+00 ( 14.784eV) - 0.5298160E+00 ( 14.417eV) - 0.5149415E+00 ( 14.012eV) - 0.5067043E+00 ( 13.788eV) - 0.4942714E+00 ( 13.450eV) - 0.4725415E+00 ( 12.859eV) - 0.4660634E+00 ( 12.682eV) - 0.4636070E+00 ( 12.615eV) - 0.4331763E+00 ( 11.787eV) - 0.4245179E+00 ( 11.552eV) - 0.4195257E+00 ( 11.416eV) - 0.4018457E+00 ( 10.935eV) - 0.3912743E+00 ( 10.647eV) - 0.3614345E+00 ( 9.835eV) - 0.3547903E+00 ( 9.654eV) - 0.3393894E+00 ( 9.235eV) - 0.3273784E+00 ( 8.908eV) - 0.3208596E+00 ( 8.731eV) - 0.3187402E+00 ( 8.673eV) - 0.3156336E+00 ( 8.589eV) - 0.2986409E+00 ( 8.126eV) - 0.2730939E+00 ( 7.431eV) - 0.2341312E+00 ( 6.371eV) - 0.2101820E+00 ( 5.719eV) - 0.2038525E+00 ( 5.547eV) - 0.1824089E+00 ( 4.964eV) - 0.1822195E+00 ( 4.958eV) - 0.1692450E+00 ( 4.605eV) - 0.1563951E+00 ( 4.256eV) - -0.5615823E-01 ( -1.528eV) - -0.9255568E-01 ( -2.519eV) - -0.1150992E+00 ( -3.132eV) - -0.1293367E+00 ( -3.519eV) - -0.1360687E+00 ( -3.703eV) - -0.1433815E+00 ( -3.902eV) - -0.1734862E+00 ( -4.721eV) - -0.2273984E+00 ( -6.188eV) - -0.2526749E+00 ( -6.876eV) - -0.2834481E+00 ( -7.713eV) - -0.3097714E+00 ( -8.429eV) - -0.3982018E+00 ( -10.836eV) + 0.7049951E+00 ( 19.184eV) + 0.6112693E+00 ( 16.634eV) + 0.5779698E+00 ( 15.727eV) + 0.5626907E+00 ( 15.312eV) + 0.5565281E+00 ( 15.144eV) + 0.5465088E+00 ( 14.871eV) + 0.5421325E+00 ( 14.752eV) + 0.5416362E+00 ( 14.739eV) + 0.5286734E+00 ( 14.386eV) + 0.5146413E+00 ( 14.004eV) + 0.5054831E+00 ( 13.755eV) + 0.4963398E+00 ( 13.506eV) + 0.4708170E+00 ( 12.812eV) + 0.4644495E+00 ( 12.638eV) + 0.4638131E+00 ( 12.621eV) + 0.4304357E+00 ( 11.713eV) + 0.4253367E+00 ( 11.574eV) + 0.4186858E+00 ( 11.393eV) + 0.4019953E+00 ( 10.939eV) + 0.3884120E+00 ( 10.569eV) + 0.3607272E+00 ( 9.816eV) + 0.3537709E+00 ( 9.627eV) + 0.3408043E+00 ( 9.274eV) + 0.3266377E+00 ( 8.888eV) + 0.3205162E+00 ( 8.722eV) + 0.3199630E+00 ( 8.707eV) + 0.3157700E+00 ( 8.593eV) + 0.2990056E+00 ( 8.136eV) + 0.2731347E+00 ( 7.432eV) + 0.2340340E+00 ( 6.368eV) + 0.2113815E+00 ( 5.752eV) + 0.2031421E+00 ( 5.528eV) + 0.1849046E+00 ( 5.032eV) + 0.1820468E+00 ( 4.954eV) + 0.1659785E+00 ( 4.517eV) + 0.1526645E+00 ( 4.154eV) + -0.5860429E-01 ( -1.595eV) + -0.9364046E-01 ( -2.548eV) + -0.1141828E+00 ( -3.107eV) + -0.1276391E+00 ( -3.473eV) + -0.1368782E+00 ( -3.725eV) + -0.1426205E+00 ( -3.881eV) + -0.1749345E+00 ( -4.760eV) + -0.2281325E+00 ( -6.208eV) + -0.2524235E+00 ( -6.869eV) + -0.2840440E+00 ( -7.729eV) + -0.3133849E+00 ( -8.528eV) + -0.3992242E+00 ( -10.864eV) - Total PSPW energy : -0.2085177294E+03 + Total PSPW energy : -0.2085165795E+03 === Spin Contamination === @@ -97950,32 +118883,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00229 0.00164 0.00050 ) - 2 Si ( 0.00229 -0.00164 -0.00050 ) - 3 Si ( 0.00214 -0.00517 -0.00032 ) - 4 Si ( -0.00214 0.00517 0.00032 ) + 1 Si ( -0.00324 0.00190 0.00559 ) + 2 Si ( 0.00324 -0.00190 -0.00559 ) + 3 Si ( 0.00218 -0.00470 -0.00130 ) + 4 Si ( -0.00218 0.00470 0.00130 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00139 -0.00369 -0.00460 ) - 7 Mg ( 0.00139 0.00369 0.00460 ) - 8 O ( 0.00068 -0.00104 0.00313 ) - 9 O ( -0.00068 0.00104 -0.00313 ) - 10 O ( -0.00033 0.00481 -0.00598 ) - 11 O ( 0.00033 -0.00481 0.00598 ) - 12 O ( -0.00137 0.00673 -0.00481 ) - 13 O ( 0.00137 -0.00673 0.00481 ) - 14 O ( -0.00074 0.00868 0.00054 ) - 15 O ( 0.00074 -0.00868 -0.00054 ) - 16 O ( -0.00263 0.00137 0.00175 ) - 17 O ( 0.00263 -0.00137 -0.00175 ) - 18 O ( 0.00272 -0.00292 0.00597 ) - 19 O ( -0.00272 0.00292 -0.00597 ) - 20 H ( 0.00015 0.00063 0.00044 ) - 21 H ( -0.00015 -0.00063 -0.00044 ) + 6 Mg ( -0.00362 -0.00226 -0.00169 ) + 7 Mg ( 0.00362 0.00226 0.00169 ) + 8 O ( 0.00037 -0.00148 -0.00220 ) + 9 O ( -0.00037 0.00148 0.00220 ) + 10 O ( 0.00428 0.00872 -0.01177 ) + 11 O ( -0.00428 -0.00872 0.01177 ) + 12 O ( -0.00216 -0.00570 -0.00120 ) + 13 O ( 0.00216 0.00570 0.00120 ) + 14 O ( -0.00351 0.00476 -0.00235 ) + 15 O ( 0.00351 -0.00476 0.00235 ) + 16 O ( -0.00242 -0.00396 -0.00127 ) + 17 O ( 0.00242 0.00396 0.00127 ) + 18 O ( -0.00394 -0.00358 -0.00662 ) + 19 O ( 0.00394 0.00358 0.00662 ) + 20 H ( -0.00163 0.00126 0.00126 ) + 21 H ( 0.00163 -0.00126 -0.00126 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.267252E-01 - |F|/nion = 0.127263E-02 - max|Fatom|= 0.872995E-02 ( 0.449eV/Angstrom) + |F| = 0.321074E-01 + |F|/nion = 0.152893E-02 + max|Fatom|= 0.152652E-01 ( 0.785eV/Angstrom) pseudopotential is not correctly formatted: @@ -98002,23 +118935,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00030 -0.00691 0.00744 ) - ( -0.01352 0.00787 -0.01518 ) - ( 0.01108 -0.01358 0.00207 ) + S = ( -0.00554 -0.00701 0.00916 ) + ( -0.01403 0.00597 -0.01690 ) + ( 0.01335 -0.01505 0.00112 ) =================================================== - |S| = 0.29834E-01 - pressure = 0.341E-02 au - = 0.100E+01 Mbar - = 0.100E+03 GPa - = 0.991E+06 atm + |S| = 0.32978E-01 + pressure = 0.517E-03 au + = 0.152E+00 Mbar + = 0.152E+02 GPa + = 0.150E+06 atm - dE/da = 0.00006 - dE/db = 0.00787 - dE/dc = -0.00012 - dE/dalpha = 0.15042 - dE/dbeta = -0.07468 - dE/dgamma = 0.09672 + dE/da = -0.00580 + dE/db = 0.00597 + dE/dc = -0.00139 + dE/dalpha = 0.16673 + dE/dbeta = -0.08994 + dE/dgamma = 0.10033 output psi filename:/scratch/talc2/talc2.movecs @@ -98027,2152 +118960,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221953E+00 - main loop : 0.554765E+01 - epilogue : 0.365431E-01 - total : 0.580615E+01 - cputime/step: 0.138691E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.305808E+01 + main loop : 0.152016E+02 + epilogue : 0.370080E-01 + total : 0.182966E+02 + cputime/step: 0.253359E+00 ( 60 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.328176E-01 0.820440E-02 - dot products : 0.330496E+00 0.826240E-01 - geodesic : 0.440884E-01 0.110221E-01 - ffm_dgemm : 0.140870E-01 0.352174E-02 - fmf_dgemm : 0.412598E-01 0.103149E-01 - m_diagonalize : 0.240088E-02 0.600219E-03 + FFTs : 0.103138E+00 0.171897E-02 + dot products : 0.256855E+01 0.428092E-01 + geodesic : 0.192214E+01 0.320357E-01 + ffm_dgemm : 0.337910E+00 0.563184E-02 + fmf_dgemm : 0.142110E+01 0.236849E-01 + m_diagonalize : 0.331776E-01 0.552960E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141294E-01 0.353235E-02 - local pseudopotentials : 0.446606E-02 0.111651E-02 - non-local pseudopotentials : 0.536696E+00 0.134174E+00 - hartree potentials : 0.550508E-03 0.137627E-03 - ion-ion interaction : 0.124020E+01 0.310049E+00 - structure factors : 0.316412E-01 0.791031E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.467653E-01 0.116913E-01 - queue fft : 0.190908E+00 0.477270E-01 - queue fft (serial) : 0.102131E+00 0.255327E-01 - queue fft (message passing): 0.739458E-01 0.184864E-01 + exchange correlation : 0.212667E+00 0.354444E-02 + local pseudopotentials : 0.438499E-02 0.730832E-04 + non-local pseudopotentials : 0.325976E+01 0.543293E-01 + hartree potentials : 0.102270E-01 0.170449E-03 + ion-ion interaction : 0.184557E+01 0.307596E-01 + structure factors : 0.928013E-01 0.154669E-02 + phase factors : 0.829697E-04 0.138283E-05 + masking and packing : 0.304583E+00 0.507638E-02 + queue fft : 0.295248E+01 0.492080E-01 + queue fft (serial) : 0.153535E+01 0.255892E-01 + queue fft (message passing): 0.116153E+01 0.193588E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:04:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:47:02 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 79 -208.51772937 -1.2D-04 0.15042 0.03982 0.00008 0.00038 4420.0 +@ 86 -208.51657950 5.1D-03 0.16673 0.04575 0.00009 0.00043 5926.5 ok ok - Forcing step in negative mode 1 eval=-2.0D+01 grad=-4.2D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.4D+01 grad=-3.4D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-1.2D+01 grad= 9.0D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-4.7D+00 grad= 1.7D-01 step=-3.6D-02 - Forcing step in negative mode 5 eval=-6.4D-01 grad= 1.3D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99856003419596 48.00000000000001 1.4399658040389340E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.710 0.198 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.509 1.055 9.569 > - reciprocal: b1=< 0.936 0.000 0.148 > - b2=< -0.017 0.573 -0.066 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.712 b= 10.973 c= 9.745 - alpha= 83.782 beta= 98.717 gamma= 88.309 - omega= 704.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1605 waves 1605 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1605 waves 1605 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64326065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084342316E+03 -0.29540E-03 0.17646E-01 - 20 -0.2084347278E+03 -0.41570E-05 0.12265E-04 - 30 -0.2084347372E+03 -0.15428E-06 0.26778E-06 - 40 -0.2084347376E+03 -0.54309E-08 0.90417E-08 - 50 -0.2084347376E+03 -0.74175E-09 0.21520E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084347376E+03 ( -0.99255E+01/ion) - total orbital energy: 0.2452822020E+02 ( 0.51100E+00/electron) - hartree energy : 0.4572191199E+02 ( 0.95254E+00/electron) - exc-corr energy : -0.5254535375E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.2026326566E+03 ( -0.96492E+01/ion) - - kinetic (planewave) : 0.1475381689E+03 ( 0.30737E+01/electron) - V_local (planewave) : -0.1432923926E+03 ( -0.29853E+01/electron) - V_nl (planewave) : -0.3224415496E+01 ( -0.67175E-01/electron) - V_Coul (planewave) : 0.9144382399E+02 ( 0.19051E+01/electron) - V_xc. (planewave) : -0.6793696462E+02 ( -0.14154E+01/electron) - Virial Coefficient : -0.8337500026E+00 - - orbital energies: - 0.7063818E+00 ( 19.222eV) - 0.6162637E+00 ( 16.770eV) - 0.5824960E+00 ( 15.851eV) - 0.5706635E+00 ( 15.529eV) - 0.5661264E+00 ( 15.405eV) - 0.5515690E+00 ( 15.009eV) - 0.5491152E+00 ( 14.942eV) - 0.5451845E+00 ( 14.835eV) - 0.5370736E+00 ( 14.615eV) - 0.5229348E+00 ( 14.230eV) - 0.5093992E+00 ( 13.862eV) - 0.4934404E+00 ( 13.427eV) - 0.4744811E+00 ( 12.911eV) - 0.4688633E+00 ( 12.759eV) - 0.4651312E+00 ( 12.657eV) - 0.4373732E+00 ( 11.902eV) - 0.4281536E+00 ( 11.651eV) - 0.4274782E+00 ( 11.632eV) - 0.4054349E+00 ( 11.033eV) - 0.3953697E+00 ( 10.759eV) - 0.3663313E+00 ( 9.968eV) - 0.3557030E+00 ( 9.679eV) - 0.3434218E+00 ( 9.345eV) - 0.3335853E+00 ( 9.077eV) - 0.3209665E+00 ( 8.734eV) - 0.3202826E+00 ( 8.715eV) - 0.3198305E+00 ( 8.703eV) - 0.2991827E+00 ( 8.141eV) - 0.2776611E+00 ( 7.556eV) - 0.2374574E+00 ( 6.462eV) - 0.2110007E+00 ( 5.742eV) - 0.2075095E+00 ( 5.647eV) - 0.1881678E+00 ( 5.120eV) - 0.1862887E+00 ( 5.069eV) - 0.1699701E+00 ( 4.625eV) - 0.1580328E+00 ( 4.300eV) - -0.5309826E-01 ( -1.445eV) - -0.8548596E-01 ( -2.326eV) - -0.1113966E+00 ( -3.031eV) - -0.1248367E+00 ( -3.397eV) - -0.1318718E+00 ( -3.588eV) - -0.1443442E+00 ( -3.928eV) - -0.1721828E+00 ( -4.685eV) - -0.2238832E+00 ( -6.092eV) - -0.2518162E+00 ( -6.852eV) - -0.2823385E+00 ( -7.683eV) - -0.3058156E+00 ( -8.322eV) - -0.3971453E+00 ( -10.807eV) - - Total PSPW energy : -0.2084347376E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309324E+01 - main loop : 0.155466E+02 - epilogue : 0.390029E-01 - total : 0.186788E+02 - cputime/step: 0.149487E+00 ( 104 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.125688E+00 0.120854E-02 - dot products : 0.292974E+01 0.281706E-01 - geodesic : 0.296821E+01 0.285405E-01 - ffm_dgemm : 0.545829E+00 0.524836E-02 - fmf_dgemm : 0.220110E+01 0.211645E-01 - m_diagonalize : 0.531471E-01 0.511030E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.367958E+00 0.353806E-02 - local pseudopotentials : 0.650167E-03 0.625161E-05 - non-local pseudopotentials : 0.365337E+01 0.351286E-01 - hartree potentials : 0.148561E-01 0.142847E-03 - ion-ion interaction : 0.147846E+01 0.142160E-01 - structure factors : 0.113959E+00 0.109576E-02 - phase factors : 0.550747E-04 0.529564E-06 - masking and packing : 0.502156E+00 0.482842E-02 - queue fft : 0.482734E+01 0.464167E-01 - queue fft (serial) : 0.263095E+01 0.252976E-01 - queue fft (message passing): 0.181750E+01 0.174760E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:04:46 2011 <<< - Line search: - step= 1.00 grad=-7.5D-03 hess= 9.0D-02 energy= -208.434738 mode=bracket - new step= 0.04 predicted energy= -208.517885 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99942651430570 48.00000000000001 5.7348569430359930E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.362 0.739 9.621 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.652 beta= 97.951 gamma= 88.936 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64194326 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085059877E+03 -0.27944E-03 0.16972E-01 - 20 -0.2085064610E+03 -0.38582E-05 0.11876E-04 - 30 -0.2085064692E+03 -0.11778E-06 0.21618E-06 - 40 -0.2085064695E+03 -0.43567E-08 0.73064E-08 - 50 -0.2085064695E+03 -0.73325E-09 0.12446E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085064695E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419612091E+02 ( 0.50409E+00/electron) - hartree energy : 0.4592027814E+02 ( 0.95667E+00/electron) - exc-corr energy : -0.5249320530E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021604652E+03 ( -0.96267E+01/ion) - - kinetic (planewave) : 0.1473764614E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1439124788E+03 ( -0.29982E+01/electron) - V_nl (planewave) : -0.3237059721E+01 ( -0.67439E-01/electron) - V_Coul (planewave) : 0.9184055629E+02 ( 0.19133E+01/electron) - V_xc. (planewave) : -0.6787135826E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358209943E+00 - - orbital energies: - 0.7054171E+00 ( 19.196eV) - 0.6090376E+00 ( 16.573eV) - 0.5785823E+00 ( 15.744eV) - 0.5620435E+00 ( 15.294eV) - 0.5565826E+00 ( 15.146eV) - 0.5455101E+00 ( 14.844eV) - 0.5437341E+00 ( 14.796eV) - 0.5436963E+00 ( 14.795eV) - 0.5299944E+00 ( 14.422eV) - 0.5151979E+00 ( 14.019eV) - 0.5067206E+00 ( 13.789eV) - 0.4941488E+00 ( 13.447eV) - 0.4725548E+00 ( 12.859eV) - 0.4661486E+00 ( 12.685eV) - 0.4636689E+00 ( 12.617eV) - 0.4333979E+00 ( 11.793eV) - 0.4249670E+00 ( 11.564eV) - 0.4201303E+00 ( 11.432eV) - 0.4019709E+00 ( 10.938eV) - 0.3913979E+00 ( 10.651eV) - 0.3616622E+00 ( 9.841eV) - 0.3548869E+00 ( 9.657eV) - 0.3395050E+00 ( 9.238eV) - 0.3276633E+00 ( 8.916eV) - 0.3210102E+00 ( 8.735eV) - 0.3187884E+00 ( 8.675eV) - 0.3158082E+00 ( 8.594eV) - 0.2986487E+00 ( 8.127eV) - 0.2734074E+00 ( 7.440eV) - 0.2342210E+00 ( 6.374eV) - 0.2101831E+00 ( 5.719eV) - 0.2039334E+00 ( 5.549eV) - 0.1825191E+00 ( 4.967eV) - 0.1823782E+00 ( 4.963eV) - 0.1693054E+00 ( 4.607eV) - 0.1563802E+00 ( 4.255eV) - -0.5611648E-01 ( -1.527eV) - -0.9234570E-01 ( -2.513eV) - -0.1150666E+00 ( -3.131eV) - -0.1292443E+00 ( -3.517eV) - -0.1359883E+00 ( -3.700eV) - -0.1434967E+00 ( -3.905eV) - -0.1735138E+00 ( -4.722eV) - -0.2273211E+00 ( -6.186eV) - -0.2526984E+00 ( -6.876eV) - -0.2834308E+00 ( -7.713eV) - -0.3097141E+00 ( -8.428eV) - -0.3982057E+00 ( -10.836eV) - - Total PSPW energy : -0.2085064695E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310289E+01 - main loop : 0.152814E+02 - epilogue : 0.387762E-01 - total : 0.184231E+02 - cputime/step: 0.148364E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.125836E+00 0.122171E-02 - dot products : 0.280856E+01 0.272676E-01 - geodesic : 0.293965E+01 0.285403E-01 - ffm_dgemm : 0.551917E+00 0.535841E-02 - fmf_dgemm : 0.219449E+01 0.213058E-01 - m_diagonalize : 0.522306E-01 0.507093E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364677E+00 0.354056E-02 - local pseudopotentials : 0.611067E-03 0.593269E-05 - non-local pseudopotentials : 0.343946E+01 0.333928E-01 - hartree potentials : 0.141382E-01 0.137264E-03 - ion-ion interaction : 0.147767E+01 0.143463E-01 - structure factors : 0.111990E+00 0.108729E-02 - phase factors : 0.572205E-04 0.555538E-06 - masking and packing : 0.530291E+00 0.514846E-02 - queue fft : 0.487508E+01 0.473309E-01 - queue fft (serial) : 0.263515E+01 0.255840E-01 - queue fft (message passing): 0.187536E+01 0.182074E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.713 beta= 97.926 gamma= 88.956 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191310 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159580E+03 -0.59384E-06 0.31390E-04 - 20 -0.2085159591E+03 -0.10947E-07 0.31326E-07 - 30 -0.2085159592E+03 -0.83936E-09 0.62711E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159592E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418583893E+02 ( 0.50387E+00/electron) - hartree energy : 0.4593363974E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249337615E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021464790E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473910245E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439541310E+03 ( -0.29990E+01/electron) - V_nl (planewave) : -0.3246637224E+01 ( -0.67638E-01/electron) - V_Coul (planewave) : 0.9186727947E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787169679E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359069759E+00 - - orbital energies: - 0.7053896E+00 ( 19.195eV) - 0.6090190E+00 ( 16.572eV) - 0.5786446E+00 ( 15.746eV) - 0.5616798E+00 ( 15.284eV) - 0.5556722E+00 ( 15.121eV) - 0.5454022E+00 ( 14.841eV) - 0.5434283E+00 ( 14.788eV) - 0.5433451E+00 ( 14.785eV) - 0.5298623E+00 ( 14.418eV) - 0.5150410E+00 ( 14.015eV) - 0.5067237E+00 ( 13.789eV) - 0.4942672E+00 ( 13.450eV) - 0.4726903E+00 ( 12.863eV) - 0.4660847E+00 ( 12.683eV) - 0.4636260E+00 ( 12.616eV) - 0.4332031E+00 ( 11.788eV) - 0.4245579E+00 ( 11.553eV) - 0.4196100E+00 ( 11.418eV) - 0.4018885E+00 ( 10.936eV) - 0.3913236E+00 ( 10.649eV) - 0.3614519E+00 ( 9.836eV) - 0.3547597E+00 ( 9.654eV) - 0.3394327E+00 ( 9.237eV) - 0.3274297E+00 ( 8.910eV) - 0.3208886E+00 ( 8.732eV) - 0.3187519E+00 ( 8.674eV) - 0.3156728E+00 ( 8.590eV) - 0.2986431E+00 ( 8.127eV) - 0.2731278E+00 ( 7.432eV) - 0.2341566E+00 ( 6.372eV) - 0.2102089E+00 ( 5.720eV) - 0.2038819E+00 ( 5.548eV) - 0.1824845E+00 ( 4.966eV) - 0.1822683E+00 ( 4.960eV) - 0.1692702E+00 ( 4.606eV) - 0.1564513E+00 ( 4.257eV) - -0.5613984E-01 ( -1.528eV) - -0.9249724E-01 ( -2.517eV) - -0.1150875E+00 ( -3.132eV) - -0.1293040E+00 ( -3.519eV) - -0.1360467E+00 ( -3.702eV) - -0.1434066E+00 ( -3.902eV) - -0.1734899E+00 ( -4.721eV) - -0.2273767E+00 ( -6.187eV) - -0.2526775E+00 ( -6.876eV) - -0.2834447E+00 ( -7.713eV) - -0.3097486E+00 ( -8.429eV) - -0.3982005E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159592E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308064E+01 - main loop : 0.932883E+01 - epilogue : 0.357330E-01 - total : 0.124452E+02 - cputime/step: 0.145763E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.767994E-01 0.119999E-02 - dot products : 0.172740E+01 0.269906E-01 - geodesic : 0.162073E+01 0.253238E-01 - ffm_dgemm : 0.334194E+00 0.522178E-02 - fmf_dgemm : 0.131277E+01 0.205120E-01 - m_diagonalize : 0.331340E-01 0.517718E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226164E+00 0.353381E-02 - local pseudopotentials : 0.550032E-03 0.859424E-05 - non-local pseudopotentials : 0.223361E+01 0.349002E-01 - hartree potentials : 0.888610E-02 0.138845E-03 - ion-ion interaction : 0.887188E+00 0.138623E-01 - structure factors : 0.704143E-01 0.110022E-02 - phase factors : 0.548363E-04 0.856817E-06 - masking and packing : 0.311253E+00 0.486333E-02 - queue fft : 0.294185E+01 0.459663E-01 - queue fft (serial) : 0.161689E+01 0.252638E-01 - queue fft (message passing): 0.109232E+01 0.170674E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.354 0.722 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.753 beta= 97.910 gamma= 88.970 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189343 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085176498E+03 -0.17313E-06 0.93409E-05 - 20 -0.2085176501E+03 -0.24072E-08 0.68429E-08 - 30 -0.2085176501E+03 -0.80411E-09 0.56286E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085176501E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417989148E+02 ( 0.50375E+00/electron) - hartree energy : 0.4593848229E+02 ( 0.95705E+00/electron) - exc-corr energy : -0.5249263167E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021372004E+03 ( -0.96256E+01/ion) - - kinetic (planewave) : 0.1473911405E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439685912E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3248849706E+01 ( -0.67684E-01/electron) - V_Coul (planewave) : 0.9187696459E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787077275E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359474566E+00 - - orbital energies: - 0.7053918E+00 ( 19.195eV) - 0.6089091E+00 ( 16.569eV) - 0.5785874E+00 ( 15.744eV) - 0.5615895E+00 ( 15.282eV) - 0.5556093E+00 ( 15.119eV) - 0.5452794E+00 ( 14.838eV) - 0.5433772E+00 ( 14.786eV) - 0.5432269E+00 ( 14.782eV) - 0.5297549E+00 ( 14.415eV) - 0.5148690E+00 ( 14.010eV) - 0.5066699E+00 ( 13.787eV) - 0.4942667E+00 ( 13.450eV) - 0.4725371E+00 ( 12.858eV) - 0.4660436E+00 ( 12.682eV) - 0.4635832E+00 ( 12.615eV) - 0.4331435E+00 ( 11.787eV) - 0.4244920E+00 ( 11.551eV) - 0.4194625E+00 ( 11.414eV) - 0.4018409E+00 ( 10.935eV) - 0.3912374E+00 ( 10.646eV) - 0.3614022E+00 ( 9.834eV) - 0.3548067E+00 ( 9.655eV) - 0.3393449E+00 ( 9.234eV) - 0.3273143E+00 ( 8.907eV) - 0.3208815E+00 ( 8.732eV) - 0.3187236E+00 ( 8.673eV) - 0.3155837E+00 ( 8.588eV) - 0.2986317E+00 ( 8.126eV) - 0.2730585E+00 ( 7.430eV) - 0.2341060E+00 ( 6.370eV) - 0.2101690E+00 ( 5.719eV) - 0.2038210E+00 ( 5.546eV) - 0.1823786E+00 ( 4.963eV) - 0.1821650E+00 ( 4.957eV) - 0.1692493E+00 ( 4.606eV) - 0.1563788E+00 ( 4.255eV) - -0.5619103E-01 ( -1.529eV) - -0.9262665E-01 ( -2.521eV) - -0.1151392E+00 ( -3.133eV) - -0.1293869E+00 ( -3.521eV) - -0.1361134E+00 ( -3.704eV) - -0.1433734E+00 ( -3.901eV) - -0.1734989E+00 ( -4.721eV) - -0.2274348E+00 ( -6.189eV) - -0.2526892E+00 ( -6.876eV) - -0.2834595E+00 ( -7.713eV) - -0.3098125E+00 ( -8.430eV) - -0.3982148E+00 ( -10.836eV) - - Total PSPW energy : -0.2085176501E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307648E+01 - main loop : 0.812333E+01 - epilogue : 0.357981E-01 - total : 0.112356E+02 - cputime/step: 0.150432E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.669115E-01 0.123910E-02 - dot products : 0.143583E+01 0.265894E-01 - geodesic : 0.140743E+01 0.260635E-01 - ffm_dgemm : 0.284105E+00 0.526120E-02 - fmf_dgemm : 0.113110E+01 0.209462E-01 - m_diagonalize : 0.277021E-01 0.513002E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191391E+00 0.354428E-02 - local pseudopotentials : 0.612020E-03 0.113337E-04 - non-local pseudopotentials : 0.186726E+01 0.345789E-01 - hartree potentials : 0.724125E-02 0.134097E-03 - ion-ion interaction : 0.886179E+00 0.164107E-01 - structure factors : 0.639555E-01 0.118436E-02 - phase factors : 0.600815E-04 0.111262E-05 - masking and packing : 0.279283E+00 0.517191E-02 - queue fft : 0.257414E+01 0.476692E-01 - queue fft (serial) : 0.139470E+01 0.258278E-01 - queue fft (message passing): 0.977613E+00 0.181040E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996200005513 47.99999999999999 3.7999944865418911E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.713 beta= 97.926 gamma= 88.956 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191448 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159600E+03 -0.13050E-06 0.81072E-05 - 20 -0.2085159603E+03 -0.17431E-08 0.47842E-08 - 30 -0.2085159603E+03 -0.77752E-09 0.19030E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159603E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418593397E+02 ( 0.50387E+00/electron) - hartree energy : 0.4593362259E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249341920E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021466053E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473912813E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439541015E+03 ( -0.29990E+01/electron) - V_nl (planewave) : -0.3246738160E+01 ( -0.67640E-01/electron) - V_Coul (planewave) : 0.9186724517E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787175290E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359066171E+00 - - orbital energies: - 0.7053945E+00 ( 19.195eV) - 0.6090222E+00 ( 16.572eV) - 0.5786456E+00 ( 15.746eV) - 0.5616819E+00 ( 15.284eV) - 0.5556741E+00 ( 15.121eV) - 0.5454056E+00 ( 14.841eV) - 0.5434302E+00 ( 14.788eV) - 0.5433468E+00 ( 14.785eV) - 0.5298629E+00 ( 14.418eV) - 0.5150428E+00 ( 14.015eV) - 0.5067231E+00 ( 13.789eV) - 0.4942689E+00 ( 13.450eV) - 0.4726907E+00 ( 12.863eV) - 0.4660840E+00 ( 12.683eV) - 0.4636289E+00 ( 12.616eV) - 0.4332030E+00 ( 11.788eV) - 0.4245586E+00 ( 11.553eV) - 0.4196113E+00 ( 11.418eV) - 0.4018905E+00 ( 10.936eV) - 0.3913246E+00 ( 10.649eV) - 0.3614520E+00 ( 9.836eV) - 0.3547601E+00 ( 9.654eV) - 0.3394339E+00 ( 9.237eV) - 0.3274304E+00 ( 8.910eV) - 0.3208888E+00 ( 8.732eV) - 0.3187535E+00 ( 8.674eV) - 0.3156747E+00 ( 8.590eV) - 0.2986444E+00 ( 8.127eV) - 0.2731274E+00 ( 7.432eV) - 0.2341586E+00 ( 6.372eV) - 0.2102097E+00 ( 5.720eV) - 0.2038814E+00 ( 5.548eV) - 0.1824868E+00 ( 4.966eV) - 0.1822695E+00 ( 4.960eV) - 0.1692687E+00 ( 4.606eV) - 0.1564505E+00 ( 4.257eV) - -0.5613882E-01 ( -1.528eV) - -0.9249512E-01 ( -2.517eV) - -0.1150866E+00 ( -3.132eV) - -0.1293017E+00 ( -3.519eV) - -0.1360474E+00 ( -3.702eV) - -0.1434038E+00 ( -3.902eV) - -0.1734918E+00 ( -4.721eV) - -0.2273782E+00 ( -6.187eV) - -0.2526755E+00 ( -6.876eV) - -0.2834449E+00 ( -7.713eV) - -0.3097485E+00 ( -8.429eV) - -0.3982010E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159603E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308966E+01 - main loop : 0.761348E+01 - epilogue : 0.389829E-01 - total : 0.107421E+02 - cputime/step: 0.149284E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.623829E-01 0.122319E-02 - dot products : 0.136225E+01 0.267107E-01 - geodesic : 0.124249E+01 0.243625E-01 - ffm_dgemm : 0.266101E+00 0.521766E-02 - fmf_dgemm : 0.102963E+01 0.201888E-01 - m_diagonalize : 0.264707E-01 0.519033E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180254E+00 0.353440E-02 - local pseudopotentials : 0.566006E-03 0.110982E-04 - non-local pseudopotentials : 0.178949E+01 0.350881E-01 - hartree potentials : 0.693631E-02 0.136006E-03 - ion-ion interaction : 0.886929E+00 0.173908E-01 - structure factors : 0.632238E-01 0.123968E-02 - phase factors : 0.557899E-04 0.109392E-05 - masking and packing : 0.257194E+00 0.504303E-02 - queue fft : 0.236292E+01 0.463318E-01 - queue fft (serial) : 0.129408E+01 0.253740E-01 - queue fft (message passing): 0.884196E+00 0.173372E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.713 beta= 97.926 gamma= 88.956 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191725 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159625E+03 -0.28194E-09 0.37845E-07 - 20 -0.2085159625E+03 -0.20037E-09 0.13180E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159625E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418618990E+02 ( 0.50388E+00/electron) - hartree energy : 0.4593365440E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249350629E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021468580E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473917312E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439541675E+03 ( -0.29990E+01/electron) - V_nl (planewave) : -0.3246816249E+01 ( -0.67642E-01/electron) - V_Coul (planewave) : 0.9186730880E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787186633E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359053816E+00 - - orbital energies: - 0.7053991E+00 ( 19.195eV) - 0.6090285E+00 ( 16.573eV) - 0.5786489E+00 ( 15.746eV) - 0.5616858E+00 ( 15.284eV) - 0.5556772E+00 ( 15.121eV) - 0.5454112E+00 ( 14.842eV) - 0.5434338E+00 ( 14.788eV) - 0.5433513E+00 ( 14.785eV) - 0.5298658E+00 ( 14.418eV) - 0.5150471E+00 ( 14.015eV) - 0.5067227E+00 ( 13.789eV) - 0.4942727E+00 ( 13.450eV) - 0.4726922E+00 ( 12.863eV) - 0.4660843E+00 ( 12.683eV) - 0.4636351E+00 ( 12.616eV) - 0.4332040E+00 ( 11.788eV) - 0.4245619E+00 ( 11.553eV) - 0.4196141E+00 ( 11.418eV) - 0.4018940E+00 ( 10.936eV) - 0.3913276E+00 ( 10.649eV) - 0.3614534E+00 ( 9.836eV) - 0.3547619E+00 ( 9.654eV) - 0.3394374E+00 ( 9.237eV) - 0.3274322E+00 ( 8.910eV) - 0.3208904E+00 ( 8.732eV) - 0.3187563E+00 ( 8.674eV) - 0.3156793E+00 ( 8.590eV) - 0.2986476E+00 ( 8.127eV) - 0.2731267E+00 ( 7.432eV) - 0.2341619E+00 ( 6.372eV) - 0.2102129E+00 ( 5.720eV) - 0.2038827E+00 ( 5.548eV) - 0.1824909E+00 ( 4.966eV) - 0.1822732E+00 ( 4.960eV) - 0.1692678E+00 ( 4.606eV) - 0.1564517E+00 ( 4.257eV) - -0.5613405E-01 ( -1.527eV) - -0.9249205E-01 ( -2.517eV) - -0.1150829E+00 ( -3.132eV) - -0.1292980E+00 ( -3.518eV) - -0.1360470E+00 ( -3.702eV) - -0.1433991E+00 ( -3.902eV) - -0.1734936E+00 ( -4.721eV) - -0.2273804E+00 ( -6.187eV) - -0.2526715E+00 ( -6.876eV) - -0.2834436E+00 ( -7.713eV) - -0.3097466E+00 ( -8.429eV) - -0.3982003E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159625E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308976E+01 - main loop : 0.432364E+01 - epilogue : 0.348461E-01 - total : 0.744825E+01 - cputime/step: 0.154416E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.350921E-01 0.125329E-02 - dot products : 0.772523E+00 0.275901E-01 - geodesic : 0.658037E+00 0.235013E-01 - ffm_dgemm : 0.133532E+00 0.476900E-02 - fmf_dgemm : 0.519032E+00 0.185369E-01 - m_diagonalize : 0.137730E-01 0.491892E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.990949E-01 0.353910E-02 - local pseudopotentials : 0.573158E-03 0.204699E-04 - non-local pseudopotentials : 0.104199E+01 0.372138E-01 - hartree potentials : 0.378036E-02 0.135013E-03 - ion-ion interaction : 0.590804E+00 0.211001E-01 - structure factors : 0.399315E-01 0.142613E-02 - phase factors : 0.579357E-04 0.206913E-05 - masking and packing : 0.141545E+00 0.505517E-02 - queue fft : 0.127568E+01 0.455598E-01 - queue fft (serial) : 0.702574E+00 0.250919E-01 - queue fft (message passing): 0.471936E+00 0.168549E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:46 2011 <<< -warning: line search wanted E= -208.517885 found E= -208.506469 Giving up search, set alpha= 0.01 - - -------- - Step 80 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98804756 5.50638455 3.05254398 - 2 Si 14.0000 4.37551453 6.30814905 6.56985581 - 3 Si 14.0000 1.97850644 10.00565322 3.33553702 - 4 Si 14.0000 3.38505565 1.80888038 6.28686277 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25120240 9.15518668 8.74113535 - 7 Mg 12.0000 4.11235969 2.65934692 0.88126444 - 8 O 8.0000 0.10902537 8.30809368 1.64546096 - 9 O 8.0000 5.25453672 3.50643992 7.97693883 - 10 O 8.0000 3.49346662 7.26156844 3.45387999 - 11 O 8.0000 1.87009547 4.55296516 6.16851980 - 12 O 8.0000 0.60501091 5.82857525 9.56341156 - 13 O 8.0000 4.75855118 5.98595835 0.05898822 - 14 O 8.0000 1.27169960 2.10996512 2.34106186 - 15 O 8.0000 4.09186249 9.70456848 7.28133793 - 16 O 8.0000 4.61216951 11.31411585 3.58153588 - 17 O 8.0000 0.75139258 0.50041775 6.04086391 - 18 O 8.0000 0.13050647 7.71946446 5.62226814 - 19 O 8.0000 5.23305563 4.09506914 4.00013165 - 20 H 1.0000 5.57701451 9.27429174 4.86155355 - 21 H 1.0000 -0.21345242 2.54024186 4.76084624 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.727 9.622 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.723 beta= 97.922 gamma= 88.960 - omega= 709.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.727 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.723 beta= 97.922 gamma= 88.960 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190815 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159205E+03 -0.66211E-08 0.51340E-06 - 20 -0.2085159206E+03 -0.64890E-09 0.19810E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159206E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418441208E+02 ( 0.50384E+00/electron) - hartree energy : 0.4593441807E+02 ( 0.95697E+00/electron) - exc-corr energy : -0.5249308403E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021441559E+03 ( -0.96259E+01/ion) - - kinetic (planewave) : 0.1473895402E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439564365E+03 ( -0.29991E+01/electron) - V_nl (planewave) : -0.3246202315E+01 ( -0.67629E-01/electron) - V_Coul (planewave) : 0.9186883613E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787132540E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359150042E+00 - - orbital energies: - 0.7053878E+00 ( 19.195eV) - 0.6089935E+00 ( 16.572eV) - 0.5786333E+00 ( 15.746eV) - 0.5616575E+00 ( 15.284eV) - 0.5556517E+00 ( 15.120eV) - 0.5453809E+00 ( 14.841eV) - 0.5434182E+00 ( 14.787eV) - 0.5433116E+00 ( 14.784eV) - 0.5298312E+00 ( 14.418eV) - 0.5150047E+00 ( 14.014eV) - 0.5067063E+00 ( 13.788eV) - 0.4942650E+00 ( 13.450eV) - 0.4726881E+00 ( 12.863eV) - 0.4660744E+00 ( 12.683eV) - 0.4636142E+00 ( 12.616eV) - 0.4331866E+00 ( 11.788eV) - 0.4245447E+00 ( 11.553eV) - 0.4195783E+00 ( 11.417eV) - 0.4018861E+00 ( 10.936eV) - 0.3913049E+00 ( 10.648eV) - 0.3614356E+00 ( 9.835eV) - 0.3547677E+00 ( 9.654eV) - 0.3394103E+00 ( 9.236eV) - 0.3273977E+00 ( 8.909eV) - 0.3208994E+00 ( 8.732eV) - 0.3187438E+00 ( 8.674eV) - 0.3156476E+00 ( 8.589eV) - 0.2986385E+00 ( 8.126eV) - 0.2731101E+00 ( 7.432eV) - 0.2341443E+00 ( 6.371eV) - 0.2102022E+00 ( 5.720eV) - 0.2038658E+00 ( 5.548eV) - 0.1824696E+00 ( 4.965eV) - 0.1822409E+00 ( 4.959eV) - 0.1692719E+00 ( 4.606eV) - 0.1564425E+00 ( 4.257eV) - -0.5615706E-01 ( -1.528eV) - -0.9253245E-01 ( -2.518eV) - -0.1151078E+00 ( -3.132eV) - -0.1293287E+00 ( -3.519eV) - -0.1360693E+00 ( -3.703eV) - -0.1434023E+00 ( -3.902eV) - -0.1734965E+00 ( -4.721eV) - -0.2273950E+00 ( -6.188eV) - -0.2526845E+00 ( -6.876eV) - -0.2834506E+00 ( -7.713eV) - -0.3097696E+00 ( -8.429eV) - -0.3982073E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159206E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00250 0.00208 0.00042 ) - 2 Si ( 0.00250 -0.00208 -0.00042 ) - 3 Si ( 0.00244 -0.00569 -0.00015 ) - 4 Si ( -0.00244 0.00569 0.00015 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00140 -0.00366 -0.00458 ) - 7 Mg ( 0.00140 0.00366 0.00458 ) - 8 O ( 0.00196 -0.00355 0.00350 ) - 9 O ( -0.00196 0.00355 -0.00350 ) - 10 O ( -0.00062 0.00557 -0.00610 ) - 11 O ( 0.00062 -0.00557 0.00610 ) - 12 O ( -0.00270 0.00901 -0.00516 ) - 13 O ( 0.00270 -0.00901 0.00516 ) - 14 O ( -0.00076 0.00835 0.00053 ) - 15 O ( 0.00076 -0.00835 -0.00053 ) - 16 O ( -0.00401 0.00362 0.00141 ) - 17 O ( 0.00401 -0.00362 -0.00141 ) - 18 O ( 0.00414 -0.00525 0.00637 ) - 19 O ( -0.00414 0.00525 -0.00637 ) - 20 H ( 0.00031 0.00031 0.00044 ) - 21 H ( -0.00031 -0.00031 -0.00044 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.311514E-01 - |F|/nion = 0.148340E-02 - max|Fatom|= 0.107336E-01 ( 0.552eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00055 -0.00750 0.00741 ) - ( -0.01448 0.00891 -0.01511 ) - ( 0.01098 -0.01350 0.00182 ) - =================================================== - |S| = 0.30576E-01 - pressure = 0.376E-02 au - = 0.111E+01 Mbar - = 0.111E+03 GPa - = 0.109E+07 atm - - - dE/da = 0.00029 - dE/db = 0.00891 - dE/dc = -0.00036 - dE/dalpha = 0.14948 - dE/dbeta = -0.07403 - dE/dgamma = 0.10314 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307575E+01 - main loop : 0.990701E+01 - epilogue : 0.357780E-01 - total : 0.130185E+02 - cputime/step: 0.283058E+00 ( 35 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.726879E-01 0.207680E-02 - dot products : 0.111377E+01 0.318219E-01 - geodesic : 0.934584E+00 0.267024E-01 - ffm_dgemm : 0.189958E+00 0.542737E-02 - fmf_dgemm : 0.729633E+00 0.208467E-01 - m_diagonalize : 0.190794E-01 0.545127E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.124115E+00 0.354614E-02 - local pseudopotentials : 0.519276E-02 0.148364E-03 - non-local pseudopotentials : 0.142576E+01 0.407360E-01 - hartree potentials : 0.450373E-02 0.128678E-03 - ion-ion interaction : 0.153747E+01 0.439278E-01 - structure factors : 0.574462E-01 0.164132E-02 - phase factors : 0.550747E-04 0.157356E-05 - masking and packing : 0.217420E+00 0.621201E-02 - queue fft : 0.170155E+01 0.486157E-01 - queue fft (serial) : 0.920014E+00 0.262861E-01 - queue fft (message passing): 0.657582E+00 0.187880E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 80 -208.51592056 1.8D-03 0.14948 0.04403 0.00003 0.00018 4512.1 - ok ok - - Forcing step in negative mode 1 eval=-3.4D+04 grad=-1.6D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-2.5D+02 grad= 1.0D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-2.3D+01 grad= 6.0D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-1.3D+01 grad=-7.5D-02 step= 9.0D-03 - Taking step in negative mode 5 eval=-7.6D+00 grad= 1.5D-01 step=-2.0D-02 - Forcing step in negative mode 6 eval=-9.3D-01 grad= 1.9D-03 step=-9.0D-03 + Forcing step in negative mode 1 eval=-4.1D+01 grad=-6.0D-02 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * @@ -100189,7 +119017,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:47:02 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -100219,7 +119047,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987261690116 48.00000000000001 1.2738309884241517E-004 + 47.99959773243009 48.00000000000000 4.0226756991046386E-004 number of processors used: 1 processor grid : 1 x 1 @@ -100276,991 +119104,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.718 0.130 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.369 0.751 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.719 b= 10.963 c= 9.745 - alpha= 85.582 beta= 97.987 gamma= 88.894 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64196442 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084985579E+03 -0.28592E-04 0.68873E-02 - 20 -0.2084986071E+03 -0.51859E-06 0.25107E-05 - 30 -0.2084986085E+03 -0.28420E-07 0.62768E-07 - 40 -0.2084986086E+03 -0.16596E-08 0.14054E-08 - 50 -0.2084986086E+03 -0.99507E-09 0.17037E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084986086E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2423810890E+02 ( 0.50496E+00/electron) - hartree energy : 0.4602855733E+02 ( 0.95893E+00/electron) - exc-corr energy : -0.5249798721E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020880526E+03 ( -0.96232E+01/ion) - - kinetic (planewave) : 0.1473971114E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1441029578E+03 ( -0.30021E+01/electron) - V_nl (planewave) : -0.3235279723E+01 ( -0.67402E-01/electron) - V_Coul (planewave) : 0.9205711465E+02 ( 0.19179E+01/electron) - V_xc. (planewave) : -0.6787787965E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8355591323E+00 - - orbital energies: - 0.7052991E+00 ( 19.192eV) - 0.6100926E+00 ( 16.602eV) - 0.5802497E+00 ( 15.790eV) - 0.5623070E+00 ( 15.301eV) - 0.5579039E+00 ( 15.181eV) - 0.5465151E+00 ( 14.872eV) - 0.5448075E+00 ( 14.825eV) - 0.5442779E+00 ( 14.811eV) - 0.5307728E+00 ( 14.443eV) - 0.5164428E+00 ( 14.053eV) - 0.5072369E+00 ( 13.803eV) - 0.4940223E+00 ( 13.443eV) - 0.4736702E+00 ( 12.889eV) - 0.4669614E+00 ( 12.707eV) - 0.4640018E+00 ( 12.626eV) - 0.4348460E+00 ( 11.833eV) - 0.4252621E+00 ( 11.572eV) - 0.4207673E+00 ( 11.450eV) - 0.4023640E+00 ( 10.949eV) - 0.3915489E+00 ( 10.655eV) - 0.3618636E+00 ( 9.847eV) - 0.3547251E+00 ( 9.653eV) - 0.3393794E+00 ( 9.235eV) - 0.3283741E+00 ( 8.936eV) - 0.3216879E+00 ( 8.754eV) - 0.3190320E+00 ( 8.681eV) - 0.3166267E+00 ( 8.616eV) - 0.2984803E+00 ( 8.122eV) - 0.2736991E+00 ( 7.448eV) - 0.2347998E+00 ( 6.389eV) - 0.2094517E+00 ( 5.700eV) - 0.2039404E+00 ( 5.550eV) - 0.1827950E+00 ( 4.974eV) - 0.1820092E+00 ( 4.953eV) - 0.1696137E+00 ( 4.615eV) - 0.1557403E+00 ( 4.238eV) - -0.5592389E-01 ( -1.522eV) - -0.9102075E-01 ( -2.477eV) - -0.1143395E+00 ( -3.111eV) - -0.1285549E+00 ( -3.498eV) - -0.1351373E+00 ( -3.677eV) - -0.1431793E+00 ( -3.896eV) - -0.1730150E+00 ( -4.708eV) - -0.2271325E+00 ( -6.181eV) - -0.2533617E+00 ( -6.894eV) - -0.2828911E+00 ( -7.698eV) - -0.3094850E+00 ( -8.422eV) - -0.3984722E+00 ( -10.843eV) - - Total PSPW energy : -0.2084986086E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308420E+01 - main loop : 0.143934E+02 - epilogue : 0.382810E-01 - total : 0.175158E+02 - cputime/step: 0.149931E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.116722E+00 0.121585E-02 - dot products : 0.265188E+01 0.276238E-01 - geodesic : 0.258702E+01 0.269481E-01 - ffm_dgemm : 0.503764E+00 0.524754E-02 - fmf_dgemm : 0.201593E+01 0.209993E-01 - m_diagonalize : 0.493870E-01 0.514448E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339702E+00 0.353856E-02 - local pseudopotentials : 0.674009E-03 0.702093E-05 - non-local pseudopotentials : 0.342454E+01 0.356723E-01 - hartree potentials : 0.135937E-01 0.141601E-03 - ion-ion interaction : 0.147860E+01 0.154021E-01 - structure factors : 0.111654E+00 0.116307E-02 - phase factors : 0.588894E-04 0.613431E-06 - masking and packing : 0.473342E+00 0.493064E-02 - queue fft : 0.450524E+01 0.469296E-01 - queue fft (serial) : 0.244388E+01 0.254571E-01 - queue fft (message passing): 0.171159E+01 0.178291E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:06:17 2011 <<< - Line search: - step= 0.50 grad=-2.9D-03 hess= 7.5D-02 energy= -208.498609 mode=bracket - new step= 0.02 predicted energy= -208.515949 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.718 beta= 97.925 gamma= 88.957 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191026 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159236E+03 -0.29291E-04 0.63606E-02 - 20 -0.2085159743E+03 -0.51161E-06 0.24974E-05 - 30 -0.2085159757E+03 -0.27444E-07 0.65125E-07 - 40 -0.2085159758E+03 -0.16355E-08 0.14330E-08 - 50 -0.2085159758E+03 -0.83453E-09 0.15329E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159758E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418636205E+02 ( 0.50388E+00/electron) - hartree energy : 0.4593855116E+02 ( 0.95705E+00/electron) - exc-corr energy : -0.5249341528E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021421398E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473916159E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439637696E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3246818102E+01 ( -0.67642E-01/electron) - V_Coul (planewave) : 0.9187710232E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787176841E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359040851E+00 - - orbital energies: - 0.7053864E+00 ( 19.195eV) - 0.6090469E+00 ( 16.573eV) - 0.5787023E+00 ( 15.747eV) - 0.5616678E+00 ( 15.284eV) - 0.5556886E+00 ( 15.121eV) - 0.5454267E+00 ( 14.842eV) - 0.5434595E+00 ( 14.788eV) - 0.5433373E+00 ( 14.785eV) - 0.5298697E+00 ( 14.419eV) - 0.5150638E+00 ( 14.016eV) - 0.5067326E+00 ( 13.789eV) - 0.4942628E+00 ( 13.450eV) - 0.4727330E+00 ( 12.864eV) - 0.4660977E+00 ( 12.683eV) - 0.4636330E+00 ( 12.616eV) - 0.4332456E+00 ( 11.789eV) - 0.4245545E+00 ( 11.553eV) - 0.4196004E+00 ( 11.418eV) - 0.4019039E+00 ( 10.936eV) - 0.3913163E+00 ( 10.648eV) - 0.3614447E+00 ( 9.835eV) - 0.3547525E+00 ( 9.653eV) - 0.3394129E+00 ( 9.236eV) - 0.3274299E+00 ( 8.910eV) - 0.3209227E+00 ( 8.733eV) - 0.3187596E+00 ( 8.674eV) - 0.3156874E+00 ( 8.590eV) - 0.2986325E+00 ( 8.126eV) - 0.2731170E+00 ( 7.432eV) - 0.2341696E+00 ( 6.372eV) - 0.2101765E+00 ( 5.719eV) - 0.2038686E+00 ( 5.548eV) - 0.1824857E+00 ( 4.966eV) - 0.1822351E+00 ( 4.959eV) - 0.1692813E+00 ( 4.606eV) - 0.1564174E+00 ( 4.256eV) - -0.5614534E-01 ( -1.528eV) - -0.9246694E-01 ( -2.516eV) - -0.1150729E+00 ( -3.131eV) - -0.1292897E+00 ( -3.518eV) - -0.1360271E+00 ( -3.702eV) - -0.1433872E+00 ( -3.902eV) - -0.1734715E+00 ( -4.720eV) - -0.2273797E+00 ( -6.187eV) - -0.2527065E+00 ( -6.877eV) - -0.2834243E+00 ( -7.712eV) - -0.3097558E+00 ( -8.429eV) - -0.3982141E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159758E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307178E+01 - main loop : 0.144506E+02 - epilogue : 0.388231E-01 - total : 0.175612E+02 - cputime/step: 0.150527E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.115217E+00 0.120018E-02 - dot products : 0.276037E+01 0.287539E-01 - geodesic : 0.275688E+01 0.287175E-01 - ffm_dgemm : 0.508383E+00 0.529566E-02 - fmf_dgemm : 0.198043E+01 0.206295E-01 - m_diagonalize : 0.493791E-01 0.514366E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339479E+00 0.353624E-02 - local pseudopotentials : 0.577927E-03 0.602007E-05 - non-local pseudopotentials : 0.335066E+01 0.349027E-01 - hartree potentials : 0.131681E-01 0.137168E-03 - ion-ion interaction : 0.147874E+01 0.154036E-01 - structure factors : 0.111214E+00 0.115848E-02 - phase factors : 0.579357E-04 0.603497E-06 - masking and packing : 0.473588E+00 0.493321E-02 - queue fft : 0.445187E+01 0.463736E-01 - queue fft (serial) : 0.243487E+01 0.253632E-01 - queue fft (message passing): 0.166787E+01 0.173736E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:06:34 2011 <<< - - -------- - Step 81 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98774900 5.50693270 3.05255313 - 2 Si 14.0000 4.37524741 6.30874117 6.56970948 - 3 Si 14.0000 1.97836505 10.00574004 3.33551136 - 4 Si 14.0000 3.38463136 1.80993384 6.28675125 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25062298 9.15598548 8.74089601 - 7 Mg 12.0000 4.11237343 2.65968839 0.88136661 - 8 O 8.0000 0.10907717 8.30752011 1.64537327 - 9 O 8.0000 5.25391925 3.50815376 7.97688934 - 10 O 8.0000 3.49330467 7.26213518 3.45371634 - 11 O 8.0000 1.86969175 4.55353870 6.16854628 - 12 O 8.0000 0.60433663 5.83008267 9.56326669 - 13 O 8.0000 4.75865979 5.98559120 0.05899592 - 14 O 8.0000 1.27155890 2.11008982 2.34114611 - 15 O 8.0000 4.09143751 9.70558405 7.28111650 - 16 O 8.0000 4.61172886 11.31518690 3.58148953 - 17 O 8.0000 0.75126755 0.50048698 6.04077309 - 18 O 8.0000 0.13039838 7.71942682 5.62204837 - 19 O 8.0000 5.23259803 4.09624705 4.00021425 - 20 H 1.0000 5.57655740 9.27501205 4.86145539 - 21 H 1.0000 -0.21356099 2.54066183 4.76080722 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.718 beta= 97.925 gamma= 88.957 - omega= 709.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:34 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.718 beta= 97.925 gamma= 88.957 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191026 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159758E+03 -0.40542E-09 0.44429E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159758E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418636218E+02 ( 0.50388E+00/electron) - hartree energy : 0.4593855126E+02 ( 0.95705E+00/electron) - exc-corr energy : -0.5249341522E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021421398E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473916152E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439637700E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3246817159E+01 ( -0.67642E-01/electron) - V_Coul (planewave) : 0.9187710252E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787176834E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359040835E+00 - - orbital energies: - 0.7053864E+00 ( 19.195eV) - 0.6090469E+00 ( 16.573eV) - 0.5787023E+00 ( 15.747eV) - 0.5616678E+00 ( 15.284eV) - 0.5556886E+00 ( 15.121eV) - 0.5454267E+00 ( 14.842eV) - 0.5434595E+00 ( 14.788eV) - 0.5433373E+00 ( 14.785eV) - 0.5298697E+00 ( 14.419eV) - 0.5150638E+00 ( 14.016eV) - 0.5067326E+00 ( 13.789eV) - 0.4942628E+00 ( 13.450eV) - 0.4727330E+00 ( 12.864eV) - 0.4660977E+00 ( 12.683eV) - 0.4636330E+00 ( 12.616eV) - 0.4332456E+00 ( 11.789eV) - 0.4245545E+00 ( 11.553eV) - 0.4196004E+00 ( 11.418eV) - 0.4019038E+00 ( 10.936eV) - 0.3913163E+00 ( 10.648eV) - 0.3614447E+00 ( 9.835eV) - 0.3547525E+00 ( 9.653eV) - 0.3394129E+00 ( 9.236eV) - 0.3274299E+00 ( 8.910eV) - 0.3209227E+00 ( 8.733eV) - 0.3187596E+00 ( 8.674eV) - 0.3156874E+00 ( 8.590eV) - 0.2986325E+00 ( 8.126eV) - 0.2731170E+00 ( 7.432eV) - 0.2341696E+00 ( 6.372eV) - 0.2101765E+00 ( 5.719eV) - 0.2038686E+00 ( 5.548eV) - 0.1824858E+00 ( 4.966eV) - 0.1822351E+00 ( 4.959eV) - 0.1692813E+00 ( 4.606eV) - 0.1564173E+00 ( 4.256eV) - -0.5614538E-01 ( -1.528eV) - -0.9246694E-01 ( -2.516eV) - -0.1150729E+00 ( -3.131eV) - -0.1292897E+00 ( -3.518eV) - -0.1360270E+00 ( -3.702eV) - -0.1433872E+00 ( -3.902eV) - -0.1734715E+00 ( -4.720eV) - -0.2273797E+00 ( -6.187eV) - -0.2527065E+00 ( -6.877eV) - -0.2834243E+00 ( -7.712eV) - -0.3097558E+00 ( -8.429eV) - -0.3982141E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159758E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00243 0.00195 0.00043 ) - 2 Si ( 0.00243 -0.00195 -0.00043 ) - 3 Si ( 0.00244 -0.00558 -0.00014 ) - 4 Si ( -0.00244 0.00558 0.00014 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00130 -0.00367 -0.00457 ) - 7 Mg ( 0.00130 0.00367 0.00457 ) - 8 O ( 0.00176 -0.00281 0.00338 ) - 9 O ( -0.00176 0.00281 -0.00338 ) - 10 O ( -0.00065 0.00552 -0.00602 ) - 11 O ( 0.00065 -0.00552 0.00602 ) - 12 O ( -0.00263 0.00846 -0.00512 ) - 13 O ( 0.00263 -0.00846 0.00512 ) - 14 O ( -0.00080 0.00838 0.00048 ) - 15 O ( 0.00080 -0.00838 -0.00048 ) - 16 O ( -0.00396 0.00300 0.00137 ) - 17 O ( 0.00396 -0.00300 -0.00137 ) - 18 O ( 0.00407 -0.00464 0.00639 ) - 19 O ( -0.00407 0.00464 -0.00639 ) - 20 H ( 0.00034 0.00032 0.00045 ) - 21 H ( -0.00034 -0.00032 -0.00045 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.301426E-01 - |F|/nion = 0.143536E-02 - max|Fatom|= 0.102321E-01 ( 0.526eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00054 -0.00739 0.00729 ) - ( -0.01428 0.00871 -0.01495 ) - ( 0.01080 -0.01335 0.00176 ) - =================================================== - |S| = 0.30156E-01 - pressure = 0.367E-02 au - = 0.108E+01 Mbar - = 0.108E+03 GPa - = 0.107E+07 atm - - - dE/da = 0.00028 - dE/db = 0.00871 - dE/dc = -0.00040 - dE/dalpha = 0.14788 - dE/dbeta = -0.07278 - dE/dgamma = 0.10171 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224882E+00 - main loop : 0.553376E+01 - epilogue : 0.350878E-01 - total : 0.579373E+01 - cputime/step: 0.138344E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329773E-01 0.824434E-02 - dot products : 0.321178E+00 0.802945E-01 - geodesic : 0.437441E-01 0.109360E-01 - ffm_dgemm : 0.140822E-01 0.352055E-02 - fmf_dgemm : 0.408387E-01 0.102097E-01 - m_diagonalize : 0.246429E-02 0.616074E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142727E-01 0.356817E-02 - local pseudopotentials : 0.424337E-02 0.106084E-02 - non-local pseudopotentials : 0.517406E+00 0.129351E+00 - hartree potentials : 0.581980E-03 0.145495E-03 - ion-ion interaction : 0.124048E+01 0.310120E+00 - structure factors : 0.313249E-01 0.783122E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.485251E-01 0.121313E-01 - queue fft : 0.193713E+00 0.484284E-01 - queue fft (serial) : 0.103577E+00 0.258942E-01 - queue fft (message passing): 0.757713E-01 0.189428E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:06:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 81 -208.51597579 -5.5D-05 0.14788 0.04276 0.00003 0.00010 4553.0 - ok ok - - Forcing step in negative mode 1 eval=-2.5D+02 grad= 9.8D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-2.3D+01 grad= 6.3D-03 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.3D+01 grad=-7.0D-02 step= 9.0D-03 - Taking step in negative mode 4 eval=-7.0D+00 grad= 1.5D-01 step=-2.1D-02 - Forcing step in negative mode 5 eval=-9.4D-01 grad= 2.3D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964740351387 48.00000000000000 3.5259648613106265E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.150 0.000 > - a2=< 0.000 10.958 0.000 > - a3=< -1.402 0.819 9.609 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.013 0.573 -0.051 > + lattice: a1=< 6.723 0.149 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.875 9.603 > + reciprocal: b1=< 0.935 0.000 0.137 > + b2=< -0.013 0.573 -0.054 > b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.958 c= 9.745 - alpha= 85.179 beta= 98.160 gamma= 88.724 - omega= 706.7 + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 84.846 beta= 98.177 gamma= 88.729 + omega= 707.7 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64217651 + madelung= 1.64325100 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -101275,86 +119132,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:47:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084999911E+03 -0.35014E-04 0.30078E-02 - 20 -0.2085000517E+03 -0.53061E-06 0.17621E-05 - 30 -0.2085000529E+03 -0.18716E-07 0.46187E-07 - 40 -0.2085000530E+03 -0.75970E-09 0.14624E-08 - 50 -0.2085000530E+03 -0.38963E-09 0.22371E-11 + 10 -0.2085049915E+03 -0.26952E-03 0.41336E-01 + 20 -0.2085054902E+03 -0.42684E-05 0.14261E-04 + 30 -0.2085055005E+03 -0.16136E-06 0.29564E-06 + 40 -0.2085055009E+03 -0.49810E-08 0.90297E-08 + 50 -0.2085055009E+03 -0.77840E-09 0.14162E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:47:22 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085000530E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2435722849E+02 ( 0.50744E+00/electron) - hartree energy : 0.4591068218E+02 ( 0.95647E+00/electron) - exc-corr energy : -0.5252190693E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2023330022E+03 ( -0.96349E+01/ion) + total energy : -0.2085055009E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2426698623E+02 ( 0.50556E+00/electron) + hartree energy : 0.4589414970E+02 ( 0.95613E+00/electron) + exc-corr energy : -0.5251358086E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2022620623E+03 ( -0.96315E+01/ion) - kinetic (planewave) : 0.1475156210E+03 ( 0.30732E+01/electron) - V_local (planewave) : -0.1438059057E+03 ( -0.29960E+01/electron) - V_nl (planewave) : -0.3265541359E+01 ( -0.68032E-01/electron) - V_Coul (planewave) : 0.9182136437E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6790830982E+02 ( -0.14148E+01/electron) - Virial Coefficient : -0.8348837342E+00 + kinetic (planewave) : 0.1474872870E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1438378632E+03 ( -0.29966E+01/electron) + V_nl (planewave) : -0.3273431266E+01 ( -0.68196E-01/electron) + V_Coul (planewave) : 0.9178829941E+02 ( 0.19123E+01/electron) + V_xc. (planewave) : -0.6789730573E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8354638781E+00 orbital energies: - 0.7068489E+00 ( 19.234eV) - 0.6114934E+00 ( 16.640eV) - 0.5810296E+00 ( 15.811eV) - 0.5648024E+00 ( 15.369eV) - 0.5601603E+00 ( 15.243eV) - 0.5475479E+00 ( 14.900eV) - 0.5468876E+00 ( 14.882eV) - 0.5457069E+00 ( 14.850eV) - 0.5322856E+00 ( 14.484eV) - 0.5180373E+00 ( 14.097eV) - 0.5082600E+00 ( 13.831eV) - 0.4945687E+00 ( 13.458eV) - 0.4740434E+00 ( 12.899eV) - 0.4676124E+00 ( 12.724eV) - 0.4648837E+00 ( 12.650eV) - 0.4353819E+00 ( 11.847eV) - 0.4263806E+00 ( 11.602eV) - 0.4232123E+00 ( 11.516eV) - 0.4034492E+00 ( 10.978eV) - 0.3931693E+00 ( 10.699eV) - 0.3633549E+00 ( 9.887eV) - 0.3554255E+00 ( 9.672eV) - 0.3409780E+00 ( 9.279eV) - 0.3302221E+00 ( 8.986eV) - 0.3216554E+00 ( 8.753eV) - 0.3200562E+00 ( 8.709eV) - 0.3178795E+00 ( 8.650eV) - 0.2995537E+00 ( 8.151eV) - 0.2751227E+00 ( 7.487eV) - 0.2359599E+00 ( 6.421eV) - 0.2103636E+00 ( 5.724eV) - 0.2056384E+00 ( 5.596eV) - 0.1840029E+00 ( 5.007eV) - 0.1838373E+00 ( 5.003eV) - 0.1700457E+00 ( 4.627eV) - 0.1571119E+00 ( 4.275eV) - -0.5412649E-01 ( -1.473eV) - -0.8919926E-01 ( -2.427eV) - -0.1130491E+00 ( -3.076eV) - -0.1271862E+00 ( -3.461eV) - -0.1335725E+00 ( -3.635eV) - -0.1428614E+00 ( -3.887eV) - -0.1724357E+00 ( -4.692eV) - -0.2260036E+00 ( -6.150eV) - -0.2519420E+00 ( -6.856eV) - -0.2826593E+00 ( -7.692eV) - -0.3076851E+00 ( -8.373eV) - -0.3976343E+00 ( -10.820eV) + 0.7031230E+00 ( 19.133eV) + 0.6085015E+00 ( 16.558eV) + 0.5804492E+00 ( 15.795eV) + 0.5649844E+00 ( 15.374eV) + 0.5614319E+00 ( 15.277eV) + 0.5474945E+00 ( 14.898eV) + 0.5460979E+00 ( 14.860eV) + 0.5433974E+00 ( 14.787eV) + 0.5323246E+00 ( 14.485eV) + 0.5179949E+00 ( 14.095eV) + 0.5071925E+00 ( 13.802eV) + 0.4938997E+00 ( 13.440eV) + 0.4699298E+00 ( 12.788eV) + 0.4662019E+00 ( 12.686eV) + 0.4641672E+00 ( 12.631eV) + 0.4333577E+00 ( 11.792eV) + 0.4259859E+00 ( 11.592eV) + 0.4214824E+00 ( 11.469eV) + 0.4028271E+00 ( 10.962eV) + 0.3923998E+00 ( 10.678eV) + 0.3612263E+00 ( 9.830eV) + 0.3547981E+00 ( 9.655eV) + 0.3397697E+00 ( 9.246eV) + 0.3293202E+00 ( 8.961eV) + 0.3203784E+00 ( 8.718eV) + 0.3202489E+00 ( 8.714eV) + 0.3172947E+00 ( 8.634eV) + 0.2994614E+00 ( 8.149eV) + 0.2748944E+00 ( 7.480eV) + 0.2365309E+00 ( 6.436eV) + 0.2096679E+00 ( 5.705eV) + 0.2051672E+00 ( 5.583eV) + 0.1846822E+00 ( 5.025eV) + 0.1834982E+00 ( 4.993eV) + 0.1675319E+00 ( 4.559eV) + 0.1556010E+00 ( 4.234eV) + -0.5328264E-01 ( -1.450eV) + -0.9169144E-01 ( -2.495eV) + -0.1131126E+00 ( -3.078eV) + -0.1279664E+00 ( -3.482eV) + -0.1357319E+00 ( -3.693eV) + -0.1448372E+00 ( -3.941eV) + -0.1739463E+00 ( -4.733eV) + -0.2266425E+00 ( -6.167eV) + -0.2512550E+00 ( -6.837eV) + -0.2851795E+00 ( -7.760eV) + -0.3078194E+00 ( -8.376eV) + -0.3983567E+00 ( -10.840eV) - Total PSPW energy : -0.2085000530E+03 + Total PSPW energy : -0.2085055009E+03 === Spin Contamination === @@ -101390,43 +119247,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308503E+01 - main loop : 0.143056E+02 - epilogue : 0.351379E-01 - total : 0.174258E+02 - cputime/step: 0.149017E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.307575E+01 + main loop : 0.173371E+02 + epilogue : 0.371931E-01 + total : 0.204500E+02 + cputime/step: 0.168321E+00 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.117421E+00 0.122314E-02 - dot products : 0.262197E+01 0.273122E-01 - geodesic : 0.253357E+01 0.263913E-01 - ffm_dgemm : 0.495483E+00 0.516128E-02 - fmf_dgemm : 0.198603E+01 0.206878E-01 - m_diagonalize : 0.477855E-01 0.497766E-03 + FFTs : 0.129838E+00 0.126057E-02 + dot products : 0.371111E+01 0.360302E-01 + geodesic : 0.325126E+01 0.315656E-01 + ffm_dgemm : 0.551273E+00 0.535217E-02 + fmf_dgemm : 0.237510E+01 0.230592E-01 + m_diagonalize : 0.541463E-01 0.525692E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339764E+00 0.353920E-02 - local pseudopotentials : 0.582933E-03 0.607222E-05 - non-local pseudopotentials : 0.341179E+01 0.355395E-01 - hartree potentials : 0.133893E-01 0.139472E-03 - ion-ion interaction : 0.147872E+01 0.154033E-01 - structure factors : 0.110621E+00 0.115230E-02 - phase factors : 0.598431E-04 0.623365E-06 - masking and packing : 0.476310E+00 0.496156E-02 - queue fft : 0.451214E+01 0.470015E-01 - queue fft (serial) : 0.244761E+01 0.254959E-01 - queue fft (message passing): 0.171455E+01 0.178599E-01 + exchange correlation : 0.365112E+00 0.354478E-02 + local pseudopotentials : 0.596046E-03 0.578686E-05 + non-local pseudopotentials : 0.464035E+01 0.450520E-01 + hartree potentials : 0.168550E-01 0.163641E-03 + ion-ion interaction : 0.148608E+01 0.144280E-01 + structure factors : 0.127374E+00 0.123664E-02 + phase factors : 0.681877E-04 0.662017E-06 + masking and packing : 0.477360E+00 0.463456E-02 + queue fft : 0.498341E+01 0.483827E-01 + queue fft (serial) : 0.261909E+01 0.254280E-01 + queue fft (message passing): 0.193352E+01 0.187721E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:06:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:47:22 2011 <<< Line search: - step= 0.90 grad=-3.0D-03 hess= 2.3D-02 energy= -208.500053 mode=bracket - new step= 0.06 predicted energy= -208.516073 + step= 0.50 grad=-1.4D-02 hess= 7.1D-02 energy= -208.505501 mode=bracket + new step= 0.09 predicted energy= -208.517222 **************************************************** * * * NWPW PSPW Calculation * @@ -101442,7 +119299,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:47:22 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -101472,7 +119329,838 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978691161700 47.99999999999999 2.1308838299916033E-004 + 47.99970518851405 48.00000000000000 2.9481148595067452E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.131 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.375 0.734 9.619 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.680 beta= 98.023 gamma= 88.882 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64203633 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085049881E+03 -0.17729E-03 0.27153E-01 + 20 -0.2085053159E+03 -0.27339E-05 0.91321E-05 + 30 -0.2085053223E+03 -0.97792E-07 0.17175E-06 + 40 -0.2085053225E+03 -0.33505E-08 0.59142E-08 + 50 -0.2085053225E+03 -0.88187E-09 0.74635E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085053225E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2416636584E+02 ( 0.50347E+00/electron) + hartree energy : 0.4598831851E+02 ( 0.95809E+00/electron) + exc-corr energy : -0.5250374234E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020648564E+03 ( -0.96221E+01/ion) + + kinetic (planewave) : 0.1474374107E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1441045728E+03 ( -0.30022E+01/electron) + V_nl (planewave) : -0.3257880194E+01 ( -0.67873E-01/electron) + V_Coul (planewave) : 0.9197663702E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6788522893E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360906793E+00 + + orbital energies: + 0.7046352E+00 ( 19.174eV) + 0.6105881E+00 ( 16.615eV) + 0.5782301E+00 ( 15.735eV) + 0.5630071E+00 ( 15.320eV) + 0.5577801E+00 ( 15.178eV) + 0.5459835E+00 ( 14.857eV) + 0.5433822E+00 ( 14.786eV) + 0.5427854E+00 ( 14.770eV) + 0.5293825E+00 ( 14.405eV) + 0.5152802E+00 ( 14.022eV) + 0.5057074E+00 ( 13.761eV) + 0.4958851E+00 ( 13.494eV) + 0.4706184E+00 ( 12.806eV) + 0.4643873E+00 ( 12.637eV) + 0.4642390E+00 ( 12.633eV) + 0.4310411E+00 ( 11.729eV) + 0.4256128E+00 ( 11.582eV) + 0.4194197E+00 ( 11.413eV) + 0.4021520E+00 ( 10.943eV) + 0.3892075E+00 ( 10.591eV) + 0.3608752E+00 ( 9.820eV) + 0.3541041E+00 ( 9.636eV) + 0.3405696E+00 ( 9.267eV) + 0.3272271E+00 ( 8.904eV) + 0.3203818E+00 ( 8.718eV) + 0.3199998E+00 ( 8.708eV) + 0.3162744E+00 ( 8.606eV) + 0.2991204E+00 ( 8.140eV) + 0.2735306E+00 ( 7.443eV) + 0.2344606E+00 ( 6.380eV) + 0.2110156E+00 ( 5.742eV) + 0.2034557E+00 ( 5.536eV) + 0.1848039E+00 ( 5.029eV) + 0.1822750E+00 ( 4.960eV) + 0.1663114E+00 ( 4.526eV) + 0.1531421E+00 ( 4.167eV) + -0.5772408E-01 ( -1.571eV) + -0.9336199E-01 ( -2.541eV) + -0.1140862E+00 ( -3.104eV) + -0.1277859E+00 ( -3.477eV) + -0.1367483E+00 ( -3.721eV) + -0.1431020E+00 ( -3.894eV) + -0.1748516E+00 ( -4.758eV) + -0.2279354E+00 ( -6.202eV) + -0.2522603E+00 ( -6.864eV) + -0.2842956E+00 ( -7.736eV) + -0.3124378E+00 ( -8.502eV) + -0.3990995E+00 ( -10.860eV) + + Total PSPW energy : -0.2085053225E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307506E+01 + main loop : 0.164017E+02 + epilogue : 0.382700E-01 + total : 0.195150E+02 + cputime/step: 0.165674E+00 ( 99 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.123747E+00 0.124997E-02 + dot products : 0.343604E+01 0.347075E-01 + geodesic : 0.300119E+01 0.303151E-01 + ffm_dgemm : 0.530831E+00 0.536193E-02 + fmf_dgemm : 0.226314E+01 0.228600E-01 + m_diagonalize : 0.517702E-01 0.522931E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.351069E+00 0.354615E-02 + local pseudopotentials : 0.560045E-03 0.565702E-05 + non-local pseudopotentials : 0.439141E+01 0.443577E-01 + hartree potentials : 0.159266E-01 0.160875E-03 + ion-ion interaction : 0.148665E+01 0.150167E-01 + structure factors : 0.124076E+00 0.125330E-02 + phase factors : 0.641346E-04 0.647824E-06 + masking and packing : 0.450277E+00 0.454826E-02 + queue fft : 0.472327E+01 0.477098E-01 + queue fft (serial) : 0.251033E+01 0.253568E-01 + queue fft (message passing): 0.180942E+01 0.182769E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.709 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.827 beta= 97.996 gamma= 88.908 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64183577 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085149026E+03 -0.61484E-05 0.85491E-03 + 20 -0.2085149143E+03 -0.10011E-06 0.34372E-06 + 30 -0.2085149145E+03 -0.36940E-08 0.64236E-08 + 40 -0.2085149145E+03 -0.87367E-09 0.12304E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085149145E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414872450E+02 ( 0.50310E+00/electron) + hartree energy : 0.4601507034E+02 ( 0.95865E+00/electron) + exc-corr energy : -0.5250435668E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020304216E+03 ( -0.96205E+01/ion) + + kinetic (planewave) : 0.1474551210E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441824295E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3267898051E+01 ( -0.68081E-01/electron) + V_Coul (planewave) : 0.9203014069E+02 ( 0.19173E+01/electron) + V_xc. (planewave) : -0.6788620962E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362300044E+00 + + orbital energies: + 0.7048974E+00 ( 19.181eV) + 0.6111223E+00 ( 16.630eV) + 0.5780696E+00 ( 15.730eV) + 0.5626913E+00 ( 15.312eV) + 0.5565999E+00 ( 15.146eV) + 0.5464323E+00 ( 14.869eV) + 0.5424202E+00 ( 14.760eV) + 0.5420564E+00 ( 14.750eV) + 0.5288414E+00 ( 14.391eV) + 0.5148063E+00 ( 14.009eV) + 0.5055505E+00 ( 13.757eV) + 0.4962624E+00 ( 13.504eV) + 0.4708007E+00 ( 12.811eV) + 0.4644474E+00 ( 12.638eV) + 0.4639166E+00 ( 12.624eV) + 0.4305585E+00 ( 11.716eV) + 0.4252934E+00 ( 11.573eV) + 0.4188229E+00 ( 11.397eV) + 0.4020649E+00 ( 10.941eV) + 0.3886323E+00 ( 10.575eV) + 0.3607375E+00 ( 9.816eV) + 0.3538857E+00 ( 9.630eV) + 0.3407465E+00 ( 9.272eV) + 0.3267621E+00 ( 8.892eV) + 0.3204368E+00 ( 8.720eV) + 0.3199853E+00 ( 8.707eV) + 0.3159060E+00 ( 8.596eV) + 0.2990506E+00 ( 8.138eV) + 0.2731807E+00 ( 7.434eV) + 0.2341256E+00 ( 6.371eV) + 0.2113141E+00 ( 5.750eV) + 0.2032433E+00 ( 5.531eV) + 0.1848842E+00 ( 5.031eV) + 0.1821144E+00 ( 4.956eV) + 0.1660522E+00 ( 4.519eV) + 0.1528063E+00 ( 4.158eV) + -0.5838265E-01 ( -1.589eV) + -0.9358476E-01 ( -2.547eV) + -0.1141494E+00 ( -3.106eV) + -0.1276665E+00 ( -3.474eV) + -0.1368386E+00 ( -3.724eV) + -0.1427386E+00 ( -3.884eV) + -0.1749142E+00 ( -4.760eV) + -0.2280810E+00 ( -6.206eV) + -0.2523735E+00 ( -6.867eV) + -0.2841107E+00 ( -7.731eV) + -0.3131295E+00 ( -8.521eV) + -0.3991863E+00 ( -10.862eV) + + Total PSPW energy : -0.2085149145E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306195E+01 + main loop : 0.126467E+02 + epilogue : 0.382400E-01 + total : 0.157468E+02 + cputime/step: 0.160084E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.986176E-01 0.124832E-02 + dot products : 0.260965E+01 0.330335E-01 + geodesic : 0.230359E+01 0.291594E-01 + ffm_dgemm : 0.407579E+00 0.515923E-02 + fmf_dgemm : 0.167570E+01 0.212113E-01 + m_diagonalize : 0.402927E-01 0.510035E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.279872E+00 0.354268E-02 + local pseudopotentials : 0.571966E-03 0.724008E-05 + non-local pseudopotentials : 0.324334E+01 0.410549E-01 + hartree potentials : 0.123382E-01 0.156179E-03 + ion-ion interaction : 0.118822E+01 0.150408E-01 + structure factors : 0.971293E-01 0.122949E-02 + phase factors : 0.669956E-04 0.848046E-06 + masking and packing : 0.354860E+00 0.449190E-02 + queue fft : 0.368860E+01 0.466911E-01 + queue fft (serial) : 0.198651E+01 0.251457E-01 + queue fft (message passing): 0.138144E+01 0.174866E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.693 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.924 beta= 97.978 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170420 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:48:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216146E+03 -0.29545E-05 0.38367E-03 + 20 -0.2085216200E+03 -0.51210E-07 0.18571E-06 + 30 -0.2085216201E+03 -0.18372E-08 0.33926E-08 + 40 -0.2085216202E+03 -0.85539E-09 0.21227E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:48:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216202E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413730445E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603358285E+02 ( 0.95903E+00/electron) + exc-corr energy : -0.5250500739E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020075065E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474729933E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442350778E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3280604604E+01 ( -0.68346E-01/electron) + V_Coul (planewave) : 0.9206716571E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788717218E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363272901E+00 + + orbital energies: + 0.7051055E+00 ( 19.187eV) + 0.6114578E+00 ( 16.639eV) + 0.5778809E+00 ( 15.725eV) + 0.5627675E+00 ( 15.314eV) + 0.5564759E+00 ( 15.143eV) + 0.5465660E+00 ( 14.873eV) + 0.5417047E+00 ( 14.741eV) + 0.5414799E+00 ( 14.735eV) + 0.5285179E+00 ( 14.382eV) + 0.5144765E+00 ( 14.000eV) + 0.5054279E+00 ( 13.754eV) + 0.4964230E+00 ( 13.508eV) + 0.4706071E+00 ( 12.806eV) + 0.4644842E+00 ( 12.639eV) + 0.4637002E+00 ( 12.618eV) + 0.4303465E+00 ( 11.710eV) + 0.4253827E+00 ( 11.575eV) + 0.4185237E+00 ( 11.389eV) + 0.4018399E+00 ( 10.935eV) + 0.3880641E+00 ( 10.560eV) + 0.3606648E+00 ( 9.814eV) + 0.3535870E+00 ( 9.622eV) + 0.3408605E+00 ( 9.275eV) + 0.3264699E+00 ( 8.884eV) + 0.3205315E+00 ( 8.722eV) + 0.3199543E+00 ( 8.706eV) + 0.3156308E+00 ( 8.589eV) + 0.2989586E+00 ( 8.135eV) + 0.2730848E+00 ( 7.431eV) + 0.2338909E+00 ( 6.365eV) + 0.2114545E+00 ( 5.754eV) + 0.2030920E+00 ( 5.526eV) + 0.1848518E+00 ( 5.030eV) + 0.1819711E+00 ( 4.952eV) + 0.1658290E+00 ( 4.512eV) + 0.1525081E+00 ( 4.150eV) + -0.5876976E-01 ( -1.599eV) + -0.9366579E-01 ( -2.549eV) + -0.1141857E+00 ( -3.107eV) + -0.1276192E+00 ( -3.473eV) + -0.1368836E+00 ( -3.725eV) + -0.1424766E+00 ( -3.877eV) + -0.1749172E+00 ( -4.760eV) + -0.2281592E+00 ( -6.209eV) + -0.2524625E+00 ( -6.870eV) + -0.2839472E+00 ( -7.727eV) + -0.3136015E+00 ( -8.534eV) + -0.3992311E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216202E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306274E+01 + main loop : 0.121964E+02 + epilogue : 0.386810E-01 + total : 0.152978E+02 + cputime/step: 0.169394E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.916209E-01 0.127251E-02 + dot products : 0.254469E+01 0.353429E-01 + geodesic : 0.209214E+01 0.290574E-01 + ffm_dgemm : 0.394457E+00 0.547856E-02 + fmf_dgemm : 0.166996E+01 0.231939E-01 + m_diagonalize : 0.384881E-01 0.534558E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254917E+00 0.354051E-02 + local pseudopotentials : 0.564098E-03 0.783470E-05 + non-local pseudopotentials : 0.333360E+01 0.463000E-01 + hartree potentials : 0.114331E-01 0.158793E-03 + ion-ion interaction : 0.118889E+01 0.165123E-01 + structure factors : 0.963602E-01 0.133834E-02 + phase factors : 0.708103E-04 0.983477E-06 + masking and packing : 0.334407E+00 0.464455E-02 + queue fft : 0.344801E+01 0.478891E-01 + queue fft (serial) : 0.181923E+01 0.252672E-01 + queue fft (message passing): 0.133072E+01 0.184822E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:48:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:48:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995949922279 48.00000000000000 4.0500777210183969E-005 number of processors used: 1 processor grid : 1 x 1 @@ -101530,2922 +120218,19 @@ Time spent doing total step supercell: cell_name: cell_default lattice: a1=< 6.719 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.360 0.734 9.621 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.679 beta= 97.942 gamma= 88.940 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64192723 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085063609E+03 -0.29669E-04 0.26427E-02 - 20 -0.2085064122E+03 -0.44174E-06 0.14740E-05 - 30 -0.2085064132E+03 -0.14732E-07 0.38738E-07 - 40 -0.2085064133E+03 -0.63048E-09 0.12608E-08 - 50 -0.2085064133E+03 -0.48142E-09 0.18298E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085064133E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419989342E+02 ( 0.50416E+00/electron) - hartree energy : 0.4592891308E+02 ( 0.95685E+00/electron) - exc-corr energy : -0.5249371200E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021557427E+03 ( -0.96265E+01/ion) - - kinetic (planewave) : 0.1473796827E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439280786E+03 ( -0.29985E+01/electron) - V_nl (planewave) : -0.3237475735E+01 ( -0.67447E-01/electron) - V_Coul (planewave) : 0.9185782615E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787206109E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357989854E+00 - - orbital energies: - 0.7054994E+00 ( 19.198eV) - 0.6091038E+00 ( 16.575eV) - 0.5787279E+00 ( 15.748eV) - 0.5620667E+00 ( 15.295eV) - 0.5566436E+00 ( 15.147eV) - 0.5455790E+00 ( 14.846eV) - 0.5438168E+00 ( 14.798eV) - 0.5437330E+00 ( 14.796eV) - 0.5300186E+00 ( 14.423eV) - 0.5152226E+00 ( 14.020eV) - 0.5067627E+00 ( 13.790eV) - 0.4941957E+00 ( 13.448eV) - 0.4727057E+00 ( 12.863eV) - 0.4662059E+00 ( 12.686eV) - 0.4637138E+00 ( 12.618eV) - 0.4334892E+00 ( 11.796eV) - 0.4249736E+00 ( 11.564eV) - 0.4201316E+00 ( 11.432eV) - 0.4020475E+00 ( 10.940eV) - 0.3914108E+00 ( 10.651eV) - 0.3616683E+00 ( 9.842eV) - 0.3549327E+00 ( 9.658eV) - 0.3394791E+00 ( 9.238eV) - 0.3276624E+00 ( 8.916eV) - 0.3211218E+00 ( 8.738eV) - 0.3188404E+00 ( 8.676eV) - 0.3158402E+00 ( 8.595eV) - 0.2986994E+00 ( 8.128eV) - 0.2734083E+00 ( 7.440eV) - 0.2342837E+00 ( 6.375eV) - 0.2101403E+00 ( 5.718eV) - 0.2039429E+00 ( 5.550eV) - 0.1825310E+00 ( 4.967eV) - 0.1823149E+00 ( 4.961eV) - 0.1693674E+00 ( 4.609eV) - 0.1563584E+00 ( 4.255eV) - -0.5607073E-01 ( -1.526eV) - -0.9228667E-01 ( -2.511eV) - -0.1150133E+00 ( -3.130eV) - -0.1292148E+00 ( -3.516eV) - -0.1359185E+00 ( -3.699eV) - -0.1434103E+00 ( -3.902eV) - -0.1734568E+00 ( -4.720eV) - -0.2273308E+00 ( -6.186eV) - -0.2527028E+00 ( -6.876eV) - -0.2833868E+00 ( -7.711eV) - -0.3096900E+00 ( -8.427eV) - -0.3982108E+00 ( -10.836eV) - - Total PSPW energy : -0.2085064133E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308735E+01 - main loop : 0.144977E+02 - epilogue : 0.356009E-01 - total : 0.176207E+02 - cputime/step: 0.146442E+00 ( 99 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119232E+00 0.120437E-02 - dot products : 0.264053E+01 0.266720E-01 - geodesic : 0.251266E+01 0.253804E-01 - ffm_dgemm : 0.498156E+00 0.503188E-02 - fmf_dgemm : 0.201065E+01 0.203096E-01 - m_diagonalize : 0.485296E-01 0.490198E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350342E+00 0.353881E-02 - local pseudopotentials : 0.678062E-03 0.684912E-05 - non-local pseudopotentials : 0.345991E+01 0.349486E-01 - hartree potentials : 0.136600E-01 0.137979E-03 - ion-ion interaction : 0.147779E+01 0.149272E-01 - structure factors : 0.112903E+00 0.114043E-02 - phase factors : 0.569820E-04 0.575576E-06 - masking and packing : 0.485460E+00 0.490363E-02 - queue fft : 0.461659E+01 0.466323E-01 - queue fft (serial) : 0.251302E+01 0.253841E-01 - queue fft (message passing): 0.174670E+01 0.176434E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.123 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.729 9.622 > + a3=< -1.362 0.676 9.625 > reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.708 beta= 97.929 gamma= 88.953 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191447 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062756E+03 -0.82334E-07 0.88630E-05 - 20 -0.2085062757E+03 -0.10585E-08 0.34551E-08 - 30 -0.2085062757E+03 -0.82882E-09 0.47032E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062757E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419100227E+02 ( 0.50398E+00/electron) - hartree energy : 0.4592960190E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249202543E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021455382E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473707830E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1439339729E+03 ( -0.29986E+01/electron) - V_nl (planewave) : -0.3235124113E+01 ( -0.67398E-01/electron) - V_Coul (planewave) : 0.9185920380E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786988755E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358494013E+00 - - orbital energies: - 0.7054226E+00 ( 19.196eV) - 0.6089581E+00 ( 16.571eV) - 0.5786096E+00 ( 15.745eV) - 0.5619343E+00 ( 15.291eV) - 0.5565120E+00 ( 15.144eV) - 0.5454532E+00 ( 14.843eV) - 0.5437045E+00 ( 14.795eV) - 0.5435813E+00 ( 14.792eV) - 0.5298671E+00 ( 14.419eV) - 0.5150561E+00 ( 14.016eV) - 0.5066598E+00 ( 13.787eV) - 0.4941477E+00 ( 13.447eV) - 0.4726128E+00 ( 12.861eV) - 0.4661288E+00 ( 12.684eV) - 0.4636311E+00 ( 12.616eV) - 0.4333792E+00 ( 11.793eV) - 0.4249077E+00 ( 11.562eV) - 0.4199823E+00 ( 11.428eV) - 0.4019882E+00 ( 10.939eV) - 0.3913115E+00 ( 10.648eV) - 0.3615853E+00 ( 9.839eV) - 0.3549288E+00 ( 9.658eV) - 0.3393829E+00 ( 9.235eV) - 0.3275185E+00 ( 8.912eV) - 0.3211143E+00 ( 8.738eV) - 0.3187701E+00 ( 8.674eV) - 0.3157131E+00 ( 8.591eV) - 0.2986319E+00 ( 8.126eV) - 0.2733197E+00 ( 7.437eV) - 0.2341890E+00 ( 6.373eV) - 0.2101182E+00 ( 5.718eV) - 0.2038537E+00 ( 5.547eV) - 0.1824538E+00 ( 4.965eV) - 0.1822132E+00 ( 4.958eV) - 0.1693390E+00 ( 4.608eV) - 0.1563115E+00 ( 4.253eV) - -0.5618465E-01 ( -1.529eV) - -0.9246876E-01 ( -2.516eV) - -0.1151337E+00 ( -3.133eV) - -0.1293394E+00 ( -3.520eV) - -0.1360581E+00 ( -3.702eV) - -0.1434429E+00 ( -3.903eV) - -0.1735153E+00 ( -4.722eV) - -0.2274085E+00 ( -6.188eV) - -0.2527537E+00 ( -6.878eV) - -0.2834306E+00 ( -7.713eV) - -0.3098075E+00 ( -8.430eV) - -0.3982471E+00 ( -10.837eV) - - Total PSPW energy : -0.2085062757E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307847E+01 - main loop : 0.791024E+01 - epilogue : 0.349851E-01 - total : 0.110237E+02 - cputime/step: 0.152120E+00 ( 52 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.632796E-01 0.121692E-02 - dot products : 0.148525E+01 0.285626E-01 - geodesic : 0.139650E+01 0.268558E-01 - ffm_dgemm : 0.251216E+00 0.483108E-02 - fmf_dgemm : 0.101454E+01 0.195104E-01 - m_diagonalize : 0.252910E-01 0.486365E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183823E+00 0.353506E-02 - local pseudopotentials : 0.621080E-03 0.119439E-04 - non-local pseudopotentials : 0.191870E+01 0.368981E-01 - hartree potentials : 0.734043E-02 0.141162E-03 - ion-ion interaction : 0.887559E+00 0.170684E-01 - structure factors : 0.657465E-01 0.126436E-02 - phase factors : 0.560284E-04 0.107747E-05 - masking and packing : 0.248958E+00 0.478766E-02 - queue fft : 0.238812E+01 0.459253E-01 - queue fft (serial) : 0.131259E+01 0.252422E-01 - queue fft (message passing): 0.886688E+00 0.170517E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.726 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.727 beta= 97.921 gamma= 88.961 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190607 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159263E+03 -0.28241E-06 0.20112E-04 - 20 -0.2085159269E+03 -0.55187E-08 0.11607E-07 - 30 -0.2085159269E+03 -0.87724E-09 0.25119E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159269E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418341156E+02 ( 0.50382E+00/electron) - hartree energy : 0.4593878598E+02 ( 0.95706E+00/electron) - exc-corr energy : -0.5249285338E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021387430E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1473886269E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439657490E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3245994319E+01 ( -0.67625E-01/electron) - V_Coul (planewave) : 0.9187757196E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787104394E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359207758E+00 - - orbital energies: - 0.7053599E+00 ( 19.194eV) - 0.6089985E+00 ( 16.572eV) - 0.5786632E+00 ( 15.746eV) - 0.5616246E+00 ( 15.283eV) - 0.5556449E+00 ( 15.120eV) - 0.5453840E+00 ( 14.841eV) - 0.5434219E+00 ( 14.787eV) - 0.5432861E+00 ( 14.784eV) - 0.5298197E+00 ( 14.417eV) - 0.5150087E+00 ( 14.014eV) - 0.5066982E+00 ( 13.788eV) - 0.4942467E+00 ( 13.449eV) - 0.4727026E+00 ( 12.863eV) - 0.4660723E+00 ( 12.683eV) - 0.4636055E+00 ( 12.615eV) - 0.4332090E+00 ( 11.788eV) - 0.4245331E+00 ( 11.552eV) - 0.4195506E+00 ( 11.417eV) - 0.4018840E+00 ( 10.936eV) - 0.3912833E+00 ( 10.647eV) - 0.3614174E+00 ( 9.835eV) - 0.3547517E+00 ( 9.653eV) - 0.3393810E+00 ( 9.235eV) - 0.3273823E+00 ( 8.909eV) - 0.3209204E+00 ( 8.733eV) - 0.3187355E+00 ( 8.673eV) - 0.3156451E+00 ( 8.589eV) - 0.2986100E+00 ( 8.126eV) - 0.2730877E+00 ( 7.431eV) - 0.2341379E+00 ( 6.371eV) - 0.2101695E+00 ( 5.719eV) - 0.2038394E+00 ( 5.547eV) - 0.1824600E+00 ( 4.965eV) - 0.1822018E+00 ( 4.958eV) - 0.1692723E+00 ( 4.606eV) - 0.1564021E+00 ( 4.256eV) - -0.5618303E-01 ( -1.529eV) - -0.9252827E-01 ( -2.518eV) - -0.1151124E+00 ( -3.132eV) - -0.1293317E+00 ( -3.519eV) - -0.1360730E+00 ( -3.703eV) - -0.1433983E+00 ( -3.902eV) - -0.1734904E+00 ( -4.721eV) - -0.2274053E+00 ( -6.188eV) - -0.2527235E+00 ( -6.877eV) - -0.2834384E+00 ( -7.713eV) - -0.3097950E+00 ( -8.430eV) - -0.3982258E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159269E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307598E+01 - main loop : 0.891301E+01 - epilogue : 0.383730E-01 - total : 0.120274E+02 - cputime/step: 0.148550E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.748477E-01 0.124746E-02 - dot products : 0.160711E+01 0.267852E-01 - geodesic : 0.171101E+01 0.285169E-01 - ffm_dgemm : 0.325047E+00 0.541745E-02 - fmf_dgemm : 0.126636E+01 0.211060E-01 - m_diagonalize : 0.317023E-01 0.528371E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212400E+00 0.354000E-02 - local pseudopotentials : 0.615120E-03 0.102520E-04 - non-local pseudopotentials : 0.190810E+01 0.318017E-01 - hartree potentials : 0.780964E-02 0.130161E-03 - ion-ion interaction : 0.886739E+00 0.147790E-01 - structure factors : 0.641685E-01 0.106947E-02 - phase factors : 0.579357E-04 0.965595E-06 - masking and packing : 0.328308E+00 0.547181E-02 - queue fft : 0.287201E+01 0.478668E-01 - queue fft (serial) : 0.155238E+01 0.258729E-01 - queue fft (message passing): 0.110731E+01 0.184552E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:38 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995309023490 48.00000000000001 4.6909765103464451E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.123 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.729 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.708 beta= 97.929 gamma= 88.953 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191447 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062749E+03 -0.24359E-06 0.19816E-04 - 20 -0.2085062754E+03 -0.47979E-08 0.94223E-08 - 30 -0.2085062754E+03 -0.87257E-09 0.16392E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062754E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419094206E+02 ( 0.50398E+00/electron) - hartree energy : 0.4592953342E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249202960E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021455473E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473708329E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1439338793E+03 ( -0.29986E+01/electron) - V_nl (planewave) : -0.3235185450E+01 ( -0.67400E-01/electron) - V_Coul (planewave) : 0.9185906683E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786989289E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358498654E+00 - - orbital energies: - 0.7054245E+00 ( 19.196eV) - 0.6089591E+00 ( 16.571eV) - 0.5786080E+00 ( 15.745eV) - 0.5619350E+00 ( 15.291eV) - 0.5565122E+00 ( 15.144eV) - 0.5454542E+00 ( 14.843eV) - 0.5437038E+00 ( 14.795eV) - 0.5435815E+00 ( 14.792eV) - 0.5298654E+00 ( 14.418eV) - 0.5150559E+00 ( 14.015eV) - 0.5066584E+00 ( 13.787eV) - 0.4941466E+00 ( 13.447eV) - 0.4726111E+00 ( 12.861eV) - 0.4661255E+00 ( 12.684eV) - 0.4636324E+00 ( 12.616eV) - 0.4333763E+00 ( 11.793eV) - 0.4249063E+00 ( 11.562eV) - 0.4199821E+00 ( 11.428eV) - 0.4019892E+00 ( 10.939eV) - 0.3913117E+00 ( 10.648eV) - 0.3615839E+00 ( 9.839eV) - 0.3549277E+00 ( 9.658eV) - 0.3393821E+00 ( 9.235eV) - 0.3275183E+00 ( 8.912eV) - 0.3211129E+00 ( 8.738eV) - 0.3187700E+00 ( 8.674eV) - 0.3157137E+00 ( 8.591eV) - 0.2986311E+00 ( 8.126eV) - 0.2733176E+00 ( 7.437eV) - 0.2341902E+00 ( 6.373eV) - 0.2101183E+00 ( 5.718eV) - 0.2038519E+00 ( 5.547eV) - 0.1824553E+00 ( 4.965eV) - 0.1822139E+00 ( 4.958eV) - 0.1693362E+00 ( 4.608eV) - 0.1563096E+00 ( 4.253eV) - -0.5618561E-01 ( -1.529eV) - -0.9246744E-01 ( -2.516eV) - -0.1151347E+00 ( -3.133eV) - -0.1293379E+00 ( -3.519eV) - -0.1360604E+00 ( -3.702eV) - -0.1434422E+00 ( -3.903eV) - -0.1735195E+00 ( -4.722eV) - -0.2274119E+00 ( -6.188eV) - -0.2527524E+00 ( -6.878eV) - -0.2834323E+00 ( -7.713eV) - -0.3098081E+00 ( -8.430eV) - -0.3982481E+00 ( -10.837eV) - - Total PSPW energy : -0.2085062754E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309278E+01 - main loop : 0.867513E+01 - epilogue : 0.382490E-01 - total : 0.118062E+02 - cputime/step: 0.147036E+00 ( 59 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.710378E-01 0.120403E-02 - dot products : 0.157021E+01 0.266137E-01 - geodesic : 0.144900E+01 0.245594E-01 - ffm_dgemm : 0.299689E+00 0.507948E-02 - fmf_dgemm : 0.120326E+01 0.203943E-01 - m_diagonalize : 0.299027E-01 0.506825E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208593E+00 0.353547E-02 - local pseudopotentials : 0.545979E-03 0.925387E-05 - non-local pseudopotentials : 0.210849E+01 0.357372E-01 - hartree potentials : 0.833678E-02 0.141301E-03 - ion-ion interaction : 0.886322E+00 0.150224E-01 - structure factors : 0.683599E-01 0.115864E-02 - phase factors : 0.588894E-04 0.998125E-06 - masking and packing : 0.286612E+00 0.485782E-02 - queue fft : 0.272516E+01 0.461892E-01 - queue fft (serial) : 0.149175E+01 0.252840E-01 - queue fft (message passing): 0.102093E+01 0.173038E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:50 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:50 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.123 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.729 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.708 beta= 97.929 gamma= 88.953 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191447 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062748E+03 -0.34403E-09 0.45581E-07 - 20 -0.2085062748E+03 -0.25048E-09 0.15574E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062748E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419089341E+02 ( 0.50398E+00/electron) - hartree energy : 0.4592946850E+02 ( 0.95686E+00/electron) - exc-corr energy : -0.5249203853E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021455656E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473708680E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1439338342E+03 ( -0.29986E+01/electron) - V_nl (planewave) : -0.3235173048E+01 ( -0.67399E-01/electron) - V_Coul (planewave) : 0.9185893701E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786990441E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358502346E+00 - - orbital energies: - 0.7054225E+00 ( 19.196eV) - 0.6089610E+00 ( 16.571eV) - 0.5786058E+00 ( 15.745eV) - 0.5619357E+00 ( 15.291eV) - 0.5565119E+00 ( 15.144eV) - 0.5454554E+00 ( 14.843eV) - 0.5437024E+00 ( 14.795eV) - 0.5435827E+00 ( 14.792eV) - 0.5298637E+00 ( 14.418eV) - 0.5150560E+00 ( 14.015eV) - 0.5066565E+00 ( 13.787eV) - 0.4941453E+00 ( 13.446eV) - 0.4726085E+00 ( 12.860eV) - 0.4661205E+00 ( 12.684eV) - 0.4636356E+00 ( 12.616eV) - 0.4333718E+00 ( 11.793eV) - 0.4249052E+00 ( 11.562eV) - 0.4199820E+00 ( 11.428eV) - 0.4019909E+00 ( 10.939eV) - 0.3913129E+00 ( 10.648eV) - 0.3615822E+00 ( 9.839eV) - 0.3549268E+00 ( 9.658eV) - 0.3393815E+00 ( 9.235eV) - 0.3275186E+00 ( 8.912eV) - 0.3211113E+00 ( 8.738eV) - 0.3187696E+00 ( 8.674eV) - 0.3157157E+00 ( 8.591eV) - 0.2986304E+00 ( 8.126eV) - 0.2733136E+00 ( 7.437eV) - 0.2341923E+00 ( 6.373eV) - 0.2101198E+00 ( 5.718eV) - 0.2038505E+00 ( 5.547eV) - 0.1824582E+00 ( 4.965eV) - 0.1822168E+00 ( 4.958eV) - 0.1693328E+00 ( 4.608eV) - 0.1563084E+00 ( 4.253eV) - -0.5618466E-01 ( -1.529eV) - -0.9246626E-01 ( -2.516eV) - -0.1151348E+00 ( -3.133eV) - -0.1293351E+00 ( -3.519eV) - -0.1360633E+00 ( -3.703eV) - -0.1434414E+00 ( -3.903eV) - -0.1735259E+00 ( -4.722eV) - -0.2274179E+00 ( -6.188eV) - -0.2527494E+00 ( -6.878eV) - -0.2834339E+00 ( -7.713eV) - -0.3098072E+00 ( -8.430eV) - -0.3982482E+00 ( -10.837eV) - - Total PSPW energy : -0.2085062748E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223281E+00 - main loop : 0.415850E+01 - epilogue : 0.360968E-01 - total : 0.441788E+01 - cputime/step: 0.159942E+00 ( 26 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.330915E-01 0.127275E-02 - dot products : 0.728387E+00 0.280149E-01 - geodesic : 0.656850E+00 0.252635E-01 - ffm_dgemm : 0.133428E+00 0.513185E-02 - fmf_dgemm : 0.517540E+00 0.199054E-01 - m_diagonalize : 0.133407E-01 0.513104E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.918770E-01 0.353373E-02 - local pseudopotentials : 0.934839E-03 0.359554E-04 - non-local pseudopotentials : 0.987880E+00 0.379954E-01 - hartree potentials : 0.373149E-02 0.143519E-03 - ion-ion interaction : 0.591864E+00 0.227640E-01 - structure factors : 0.395167E-01 0.151987E-02 - phase factors : 0.598431E-04 0.230166E-05 - masking and packing : 0.131751E+00 0.506736E-02 - queue fft : 0.119510E+01 0.459655E-01 - queue fft (serial) : 0.655132E+00 0.251974E-01 - queue fft (message passing): 0.446341E+00 0.171670E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:55 2011 <<< -warning: line search wanted E= -208.516073 found E= -208.506413 Giving up search, set alpha= 0.01 - - -------- - Step 82 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98754740 5.50726329 3.05252430 - 2 Si 14.0000 4.37497917 6.30941419 6.56961964 - 3 Si 14.0000 1.97820971 10.00600938 3.33547707 - 4 Si 14.0000 3.38431686 1.81066810 6.28666687 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25018999 9.15673911 8.74073830 - 7 Mg 12.0000 4.11233658 2.65993836 0.88140565 - 8 O 8.0000 0.10902699 8.30757493 1.64533964 - 9 O 8.0000 5.25349958 3.50910255 7.97680430 - 10 O 8.0000 3.49313401 7.26254113 3.45361850 - 11 O 8.0000 1.86939257 4.55413635 6.16852544 - 12 O 8.0000 0.60388490 5.83096768 9.56313933 - 13 O 8.0000 4.75864167 5.98570980 0.05900461 - 14 O 8.0000 1.27144297 2.11034886 2.34114395 - 15 O 8.0000 4.09108360 9.70632862 7.28099999 - 16 O 8.0000 4.61148583 11.31565300 3.58144329 - 17 O 8.0000 0.75104075 0.50102448 6.04070065 - 18 O 8.0000 0.13021868 7.71986406 5.62194099 - 19 O 8.0000 5.23230790 4.09681341 4.00020295 - 20 H 1.0000 5.57623678 9.27561497 4.86137824 - 21 H 1.0000 -0.21371020 2.54106251 4.76076571 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.123 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.713 beta= 97.927 gamma= 88.955 - omega= 709.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.123 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.728 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.713 beta= 97.927 gamma= 88.955 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191236 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159994E+03 -0.21311E-06 0.17169E-04 - 20 -0.2085159999E+03 -0.42805E-08 0.76593E-08 - 30 -0.2085159999E+03 -0.97745E-09 0.15074E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159999E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418785438E+02 ( 0.50391E+00/electron) - hartree energy : 0.4593844915E+02 ( 0.95705E+00/electron) - exc-corr energy : -0.5249369480E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021438388E+03 ( -0.96259E+01/ion) - - kinetic (planewave) : 0.1473930692E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439628154E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3247169235E+01 ( -0.67649E-01/electron) - V_Coul (planewave) : 0.9187689831E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787212850E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358955783E+00 - - orbital energies: - 0.7053976E+00 ( 19.195eV) - 0.6090710E+00 ( 16.574eV) - 0.5787225E+00 ( 15.748eV) - 0.5616891E+00 ( 15.284eV) - 0.5557100E+00 ( 15.122eV) - 0.5454472E+00 ( 14.842eV) - 0.5434780E+00 ( 14.789eV) - 0.5433628E+00 ( 14.786eV) - 0.5298951E+00 ( 14.419eV) - 0.5150918E+00 ( 14.016eV) - 0.5067498E+00 ( 13.789eV) - 0.4942711E+00 ( 13.450eV) - 0.4727488E+00 ( 12.864eV) - 0.4661113E+00 ( 12.684eV) - 0.4636467E+00 ( 12.617eV) - 0.4332644E+00 ( 11.790eV) - 0.4245662E+00 ( 11.553eV) - 0.4196253E+00 ( 11.419eV) - 0.4019129E+00 ( 10.937eV) - 0.3913328E+00 ( 10.649eV) - 0.3614588E+00 ( 9.836eV) - 0.3547534E+00 ( 9.653eV) - 0.3394292E+00 ( 9.236eV) - 0.3274537E+00 ( 8.911eV) - 0.3209245E+00 ( 8.733eV) - 0.3187712E+00 ( 8.674eV) - 0.3157087E+00 ( 8.591eV) - 0.2986438E+00 ( 8.127eV) - 0.2731320E+00 ( 7.432eV) - 0.2341850E+00 ( 6.373eV) - 0.2101807E+00 ( 5.719eV) - 0.2038842E+00 ( 5.548eV) - 0.1824984E+00 ( 4.966eV) - 0.1822526E+00 ( 4.959eV) - 0.1692867E+00 ( 4.607eV) - 0.1564257E+00 ( 4.257eV) - -0.5612603E-01 ( -1.527eV) - -0.9243760E-01 ( -2.515eV) - -0.1150520E+00 ( -3.131eV) - -0.1292695E+00 ( -3.518eV) - -0.1360030E+00 ( -3.701eV) - -0.1433824E+00 ( -3.902eV) - -0.1734609E+00 ( -4.720eV) - -0.2273664E+00 ( -6.187eV) - -0.2526980E+00 ( -6.876eV) - -0.2834161E+00 ( -7.712eV) - -0.3097363E+00 ( -8.428eV) - -0.3982075E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159999E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00242 0.00193 0.00042 ) - 2 Si ( 0.00242 -0.00193 -0.00042 ) - 3 Si ( 0.00243 -0.00556 -0.00011 ) - 4 Si ( -0.00243 0.00556 0.00011 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00129 -0.00365 -0.00456 ) - 7 Mg ( 0.00129 0.00365 0.00456 ) - 8 O ( 0.00173 -0.00276 0.00337 ) - 9 O ( -0.00173 0.00276 -0.00337 ) - 10 O ( -0.00065 0.00550 -0.00601 ) - 11 O ( 0.00065 -0.00550 0.00601 ) - 12 O ( -0.00262 0.00845 -0.00510 ) - 13 O ( 0.00262 -0.00845 0.00510 ) - 14 O ( -0.00081 0.00839 0.00046 ) - 15 O ( 0.00081 -0.00839 -0.00046 ) - 16 O ( -0.00394 0.00296 0.00137 ) - 17 O ( 0.00394 -0.00296 -0.00137 ) - 18 O ( 0.00404 -0.00458 0.00640 ) - 19 O ( -0.00404 0.00458 -0.00640 ) - 20 H ( 0.00034 0.00034 0.00045 ) - 21 H ( -0.00034 -0.00034 -0.00045 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.300568E-01 - |F|/nion = 0.143127E-02 - max|Fatom|= 0.102163E-01 ( 0.525eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00049 -0.00732 0.00722 ) - ( -0.01414 0.00862 -0.01479 ) - ( 0.01068 -0.01321 0.00168 ) - =================================================== - |S| = 0.29835E-01 - pressure = 0.360E-02 au - = 0.106E+01 Mbar - = 0.106E+03 GPa - = 0.104E+07 atm - - - dE/da = 0.00023 - dE/db = 0.00862 - dE/dc = -0.00045 - dE/dalpha = 0.14627 - dE/dbeta = -0.07201 - dE/dgamma = 0.10067 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307693E+01 - main loop : 0.133820E+02 - epilogue : 0.357568E-01 - total : 0.164947E+02 - cputime/step: 0.226813E+00 ( 59 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.979393E-01 0.165999E-02 - dot products : 0.185256E+01 0.313993E-01 - geodesic : 0.160677E+01 0.272334E-01 - ffm_dgemm : 0.303642E+00 0.514647E-02 - fmf_dgemm : 0.119081E+01 0.201832E-01 - m_diagonalize : 0.295496E-01 0.500841E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208798E+00 0.353895E-02 - local pseudopotentials : 0.483918E-02 0.820200E-04 - non-local pseudopotentials : 0.234091E+01 0.396764E-01 - hartree potentials : 0.798440E-02 0.135329E-03 - ion-ion interaction : 0.183256E+01 0.310604E-01 - structure factors : 0.830433E-01 0.140751E-02 - phase factors : 0.519753E-04 0.880936E-06 - masking and packing : 0.313045E+00 0.530584E-02 - queue fft : 0.274982E+01 0.466071E-01 - queue fft (serial) : 0.150928E+01 0.255810E-01 - queue fft (message passing): 0.102852E+01 0.174325E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:11 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 82 -208.51599987 -2.4D-05 0.14627 0.04254 0.00002 0.00008 4643.8 - ok ok - - Forcing step in negative mode 1 eval=-6.8D+01 grad= 1.0D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D+01 grad= 1.1D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-9.7D+00 grad=-6.9D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-9.2D-01 grad=-2.5D-04 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99909251152565 47.99999999999999 9.0748847435406788E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.183 0.000 > - a2=< 0.000 10.957 0.000 > - a3=< -1.455 1.015 9.582 > - reciprocal: b1=< 0.934 0.000 0.142 > - b2=< -0.016 0.573 -0.063 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.729 b= 10.957 c= 9.745 - alpha= 84.022 beta= 98.421 gamma= 88.443 - omega= 706.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1614 waves 1614 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1614 waves 1614 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64473694 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084813892E+03 -0.20479E-03 0.12485E-01 - 20 -0.2084817387E+03 -0.29443E-05 0.87340E-05 - 30 -0.2084817452E+03 -0.10470E-06 0.18477E-06 - 40 -0.2084817455E+03 -0.44734E-08 0.63143E-08 - 50 -0.2084817455E+03 -0.75993E-09 0.18361E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084817455E+03 ( -0.99277E+01/ion) - total orbital energy: 0.2437945146E+02 ( 0.50791E+00/electron) - hartree energy : 0.4581100543E+02 ( 0.95440E+00/electron) - exc-corr energy : -0.5253109667E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.2024382288E+03 ( -0.96399E+01/ion) - - kinetic (planewave) : 0.1475427759E+03 ( 0.30738E+01/electron) - V_local (planewave) : -0.1435985769E+03 ( -0.29916E+01/electron) - V_nl (planewave) : -0.3267624517E+01 ( -0.68076E-01/electron) - V_Coul (planewave) : 0.9162201085E+02 ( 0.19088E+01/electron) - V_xc. (planewave) : -0.6791913385E+02 ( -0.14150E+01/electron) - Virial Coefficient : -0.8347635029E+00 - - orbital energies: - 0.7049734E+00 ( 19.183eV) - 0.6130132E+00 ( 16.681eV) - 0.5802126E+00 ( 15.789eV) - 0.5677296E+00 ( 15.449eV) - 0.5633955E+00 ( 15.331eV) - 0.5490353E+00 ( 14.940eV) - 0.5482943E+00 ( 14.920eV) - 0.5445620E+00 ( 14.818eV) - 0.5342720E+00 ( 14.538eV) - 0.5197084E+00 ( 14.142eV) - 0.5073844E+00 ( 13.807eV) - 0.4928393E+00 ( 13.411eV) - 0.4732031E+00 ( 12.877eV) - 0.4672348E+00 ( 12.714eV) - 0.4647599E+00 ( 12.647eV) - 0.4359964E+00 ( 11.864eV) - 0.4271301E+00 ( 11.623eV) - 0.4252595E+00 ( 11.572eV) - 0.4030869E+00 ( 10.969eV) - 0.3937786E+00 ( 10.715eV) - 0.3638082E+00 ( 9.900eV) - 0.3539429E+00 ( 9.631eV) - 0.3415055E+00 ( 9.293eV) - 0.3319499E+00 ( 9.033eV) - 0.3195111E+00 ( 8.694eV) - 0.3191765E+00 ( 8.685eV) - 0.3189251E+00 ( 8.678eV) - 0.2981665E+00 ( 8.114eV) - 0.2754211E+00 ( 7.495eV) - 0.2364270E+00 ( 6.434eV) - 0.2100669E+00 ( 5.716eV) - 0.2061913E+00 ( 5.611eV) - 0.1855099E+00 ( 5.048eV) - 0.1847360E+00 ( 5.027eV) - 0.1692153E+00 ( 4.605eV) - 0.1568158E+00 ( 4.267eV) - -0.5530396E-01 ( -1.505eV) - -0.8726408E-01 ( -2.375eV) - -0.1124613E+00 ( -3.060eV) - -0.1271347E+00 ( -3.460eV) - -0.1338536E+00 ( -3.642eV) - -0.1446149E+00 ( -3.935eV) - -0.1729404E+00 ( -4.706eV) - -0.2251118E+00 ( -6.126eV) - -0.2521208E+00 ( -6.861eV) - -0.2826738E+00 ( -7.692eV) - -0.3064161E+00 ( -8.338eV) - -0.3976171E+00 ( -10.820eV) - - Total PSPW energy : -0.2084817455E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308625E+01 - main loop : 0.156783E+02 - epilogue : 0.352008E-01 - total : 0.187998E+02 - cputime/step: 0.150753E+00 ( 104 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.126854E+00 0.121975E-02 - dot products : 0.290162E+01 0.279002E-01 - geodesic : 0.304317E+01 0.292613E-01 - ffm_dgemm : 0.557875E+00 0.536418E-02 - fmf_dgemm : 0.228709E+01 0.219912E-01 - m_diagonalize : 0.536597E-01 0.515958E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368429E+00 0.354258E-02 - local pseudopotentials : 0.553131E-03 0.531857E-05 - non-local pseudopotentials : 0.364458E+01 0.350441E-01 - hartree potentials : 0.148103E-01 0.142407E-03 - ion-ion interaction : 0.147850E+01 0.142164E-01 - structure factors : 0.113047E+00 0.108699E-02 - phase factors : 0.586510E-04 0.563952E-06 - masking and packing : 0.523050E+00 0.502932E-02 - queue fft : 0.489268E+01 0.470450E-01 - queue fft (serial) : 0.265313E+01 0.255109E-01 - queue fft (message passing): 0.186519E+01 0.179346E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:30 2011 <<< - Line search: - step= 0.90 grad=-7.1D-03 hess= 5.0D-02 energy= -208.481746 mode=bracket - new step= 0.07 predicted energy= -208.516249 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99943371071494 48.00000000000000 5.6628928506086140E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.365 0.751 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.580 beta= 97.966 gamma= 88.915 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64211331 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085004277E+03 -0.17524E-03 0.10940E-01 - 20 -0.2085007285E+03 -0.24789E-05 0.75273E-05 - 30 -0.2085007336E+03 -0.73138E-07 0.13648E-06 - 40 -0.2085007338E+03 -0.33288E-08 0.46809E-08 - 50 -0.2085007338E+03 -0.79483E-09 0.96715E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085007338E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420236949E+02 ( 0.50422E+00/electron) - hartree energy : 0.4591629867E+02 ( 0.95659E+00/electron) - exc-corr energy : -0.5249338772E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021649394E+03 ( -0.96269E+01/ion) - - kinetic (planewave) : 0.1473688105E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1438963163E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3231199662E+01 ( -0.67317E-01/electron) - V_Coul (planewave) : 0.9183259734E+02 ( 0.19132E+01/electron) - V_xc. (planewave) : -0.6787152243E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357700696E+00 - - orbital energies: - 0.7053326E+00 ( 19.193eV) - 0.6090327E+00 ( 16.573eV) - 0.5785973E+00 ( 15.745eV) - 0.5622862E+00 ( 15.301eV) - 0.5572634E+00 ( 15.164eV) - 0.5456167E+00 ( 14.847eV) - 0.5439950E+00 ( 14.803eV) - 0.5438829E+00 ( 14.800eV) - 0.5300055E+00 ( 14.422eV) - 0.5153364E+00 ( 14.023eV) - 0.5067743E+00 ( 13.790eV) - 0.4940649E+00 ( 13.444eV) - 0.4725429E+00 ( 12.859eV) - 0.4664431E+00 ( 12.693eV) - 0.4636443E+00 ( 12.617eV) - 0.4336082E+00 ( 11.799eV) - 0.4250616E+00 ( 11.567eV) - 0.4205585E+00 ( 11.444eV) - 0.4019217E+00 ( 10.937eV) - 0.3913953E+00 ( 10.650eV) - 0.3617227E+00 ( 9.843eV) - 0.3548482E+00 ( 9.656eV) - 0.3394991E+00 ( 9.238eV) - 0.3278370E+00 ( 8.921eV) - 0.3209385E+00 ( 8.733eV) - 0.3188003E+00 ( 8.675eV) - 0.3159199E+00 ( 8.597eV) - 0.2986321E+00 ( 8.126eV) - 0.2735002E+00 ( 7.442eV) - 0.2343217E+00 ( 6.376eV) - 0.2101145E+00 ( 5.718eV) - 0.2039948E+00 ( 5.551eV) - 0.1825488E+00 ( 4.967eV) - 0.1823845E+00 ( 4.963eV) - 0.1692879E+00 ( 4.607eV) - 0.1564382E+00 ( 4.257eV) - -0.5610910E-01 ( -1.527eV) - -0.9222345E-01 ( -2.510eV) - -0.1149933E+00 ( -3.129eV) - -0.1292539E+00 ( -3.517eV) - -0.1359639E+00 ( -3.700eV) - -0.1436082E+00 ( -3.908eV) - -0.1735620E+00 ( -4.723eV) - -0.2273168E+00 ( -6.186eV) - -0.2527321E+00 ( -6.877eV) - -0.2834515E+00 ( -7.713eV) - -0.3095278E+00 ( -8.423eV) - -0.3982253E+00 ( -10.836eV) - - Total PSPW energy : -0.2085007338E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308812E+01 - main loop : 0.154969E+02 - epilogue : 0.360479E-01 - total : 0.186211E+02 - cputime/step: 0.149009E+00 ( 104 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.128308E+00 0.123373E-02 - dot products : 0.277789E+01 0.267104E-01 - geodesic : 0.295968E+01 0.284585E-01 - ffm_dgemm : 0.557351E+00 0.535914E-02 - fmf_dgemm : 0.227271E+01 0.218530E-01 - m_diagonalize : 0.527124E-01 0.506850E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368566E+00 0.354390E-02 - local pseudopotentials : 0.556946E-03 0.535525E-05 - non-local pseudopotentials : 0.347950E+01 0.334567E-01 - hartree potentials : 0.138152E-01 0.132838E-03 - ion-ion interaction : 0.147801E+01 0.142116E-01 - structure factors : 0.111552E+00 0.107262E-02 - phase factors : 0.629425E-04 0.605216E-06 - masking and packing : 0.554738E+00 0.533402E-02 - queue fft : 0.502326E+01 0.483006E-01 - queue fft (serial) : 0.272497E+01 0.262016E-01 - queue fft (message passing): 0.192867E+01 0.185449E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.734 9.621 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.680 beta= 97.937 gamma= 88.945 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64196228 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085063775E+03 -0.86663E-06 0.51795E-04 - 20 -0.2085063790E+03 -0.13864E-07 0.40991E-07 - 30 -0.2085063791E+03 -0.92895E-09 0.81406E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085063791E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419246074E+02 ( 0.50401E+00/electron) - hartree energy : 0.4592772572E+02 ( 0.95683E+00/electron) - exc-corr energy : -0.5249245115E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021490833E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1473730893E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1439296046E+03 ( -0.29985E+01/electron) - V_nl (planewave) : -0.3236055102E+01 ( -0.67418E-01/electron) - V_Coul (planewave) : 0.9185545143E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787042037E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358420737E+00 - - orbital energies: - 0.7053946E+00 ( 19.195eV) - 0.6090050E+00 ( 16.572eV) - 0.5786093E+00 ( 15.745eV) - 0.5619598E+00 ( 15.292eV) - 0.5565398E+00 ( 15.144eV) - 0.5454947E+00 ( 14.844eV) - 0.5437134E+00 ( 14.795eV) - 0.5436448E+00 ( 14.793eV) - 0.5299097E+00 ( 14.420eV) - 0.5151176E+00 ( 14.017eV) - 0.5066730E+00 ( 13.787eV) - 0.4941355E+00 ( 13.446eV) - 0.4726040E+00 ( 12.860eV) - 0.4661281E+00 ( 12.684eV) - 0.4636446E+00 ( 12.617eV) - 0.4334050E+00 ( 11.794eV) - 0.4249247E+00 ( 11.563eV) - 0.4200366E+00 ( 11.430eV) - 0.4019674E+00 ( 10.938eV) - 0.3913382E+00 ( 10.649eV) - 0.3615928E+00 ( 9.840eV) - 0.3548781E+00 ( 9.657eV) - 0.3394110E+00 ( 9.236eV) - 0.3275776E+00 ( 8.914eV) - 0.3210643E+00 ( 8.737eV) - 0.3187719E+00 ( 8.674eV) - 0.3157521E+00 ( 8.592eV) - 0.2986195E+00 ( 8.126eV) - 0.2733347E+00 ( 7.438eV) - 0.2342089E+00 ( 6.373eV) - 0.2101217E+00 ( 5.718eV) - 0.2038765E+00 ( 5.548eV) - 0.1824814E+00 ( 4.966eV) - 0.1822584E+00 ( 4.960eV) - 0.1693167E+00 ( 4.607eV) - 0.1563151E+00 ( 4.254eV) - -0.5619242E-01 ( -1.529eV) - -0.9240597E-01 ( -2.515eV) - -0.1151007E+00 ( -3.132eV) - -0.1293164E+00 ( -3.519eV) - -0.1360361E+00 ( -3.702eV) - -0.1434719E+00 ( -3.904eV) - -0.1735178E+00 ( -4.722eV) - -0.2273785E+00 ( -6.187eV) - -0.2527449E+00 ( -6.878eV) - -0.2834247E+00 ( -7.712eV) - -0.3097658E+00 ( -8.429eV) - -0.3982404E+00 ( -10.837eV) - - Total PSPW energy : -0.2085063791E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307572E+01 - main loop : 0.933793E+01 - epilogue : 0.348809E-01 - total : 0.124485E+02 - cputime/step: 0.148221E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.771623E-01 0.122480E-02 - dot products : 0.171028E+01 0.271474E-01 - geodesic : 0.174497E+01 0.276979E-01 - ffm_dgemm : 0.343299E+00 0.544919E-02 - fmf_dgemm : 0.135028E+01 0.214330E-01 - m_diagonalize : 0.331986E-01 0.526962E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223107E+00 0.354138E-02 - local pseudopotentials : 0.566959E-03 0.899936E-05 - non-local pseudopotentials : 0.214677E+01 0.340757E-01 - hartree potentials : 0.886011E-02 0.140637E-03 - ion-ion interaction : 0.886808E+00 0.140763E-01 - structure factors : 0.685976E-01 0.108885E-02 - phase factors : 0.557899E-04 0.885555E-06 - masking and packing : 0.322417E+00 0.511772E-02 - queue fft : 0.295603E+01 0.469212E-01 - queue fft (serial) : 0.160337E+01 0.254503E-01 - queue fft (message passing): 0.112736E+01 0.178946E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:09:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.723 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.746 beta= 97.917 gamma= 88.965 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64186266 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177068E+03 -0.67128E-06 0.34744E-04 - 20 -0.2085177080E+03 -0.12571E-07 0.34438E-07 - 30 -0.2085177080E+03 -0.83388E-09 0.75354E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177080E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418470020E+02 ( 0.50385E+00/electron) - hartree energy : 0.4594217995E+02 ( 0.95713E+00/electron) - exc-corr energy : -0.5249342087E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021386147E+03 ( -0.96256E+01/ion) - - kinetic (planewave) : 0.1473954411E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439733648E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3249928667E+01 ( -0.67707E-01/electron) - V_Coul (planewave) : 0.9188435990E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787180725E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359196185E+00 - - orbital energies: - 0.7054247E+00 ( 19.196eV) - 0.6089941E+00 ( 16.572eV) - 0.5786923E+00 ( 15.747eV) - 0.5616442E+00 ( 15.283eV) - 0.5556814E+00 ( 15.121eV) - 0.5453462E+00 ( 14.840eV) - 0.5434403E+00 ( 14.788eV) - 0.5432872E+00 ( 14.784eV) - 0.5298438E+00 ( 14.418eV) - 0.5149769E+00 ( 14.013eV) - 0.5067347E+00 ( 13.789eV) - 0.4942838E+00 ( 13.450eV) - 0.4725988E+00 ( 12.860eV) - 0.4660984E+00 ( 12.683eV) - 0.4636252E+00 ( 12.616eV) - 0.4332265E+00 ( 11.789eV) - 0.4245254E+00 ( 11.552eV) - 0.4195245E+00 ( 11.416eV) - 0.4018867E+00 ( 10.936eV) - 0.3912780E+00 ( 10.647eV) - 0.3614533E+00 ( 9.836eV) - 0.3548187E+00 ( 9.655eV) - 0.3393870E+00 ( 9.235eV) - 0.3273847E+00 ( 8.909eV) - 0.3209218E+00 ( 8.733eV) - 0.3187618E+00 ( 8.674eV) - 0.3156601E+00 ( 8.590eV) - 0.2986521E+00 ( 8.127eV) - 0.2731044E+00 ( 7.432eV) - 0.2341494E+00 ( 6.372eV) - 0.2101603E+00 ( 5.719eV) - 0.2038500E+00 ( 5.547eV) - 0.1824132E+00 ( 4.964eV) - 0.1821976E+00 ( 4.958eV) - 0.1692757E+00 ( 4.606eV) - 0.1563753E+00 ( 4.255eV) - -0.5612171E-01 ( -1.527eV) - -0.9251782E-01 ( -2.518eV) - -0.1150759E+00 ( -3.131eV) - -0.1292963E+00 ( -3.518eV) - -0.1360247E+00 ( -3.701eV) - -0.1433417E+00 ( -3.901eV) - -0.1734506E+00 ( -4.720eV) - -0.2273938E+00 ( -6.188eV) - -0.2526987E+00 ( -6.876eV) - -0.2834203E+00 ( -7.712eV) - -0.3097789E+00 ( -8.430eV) - -0.3982078E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177080E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307217E+01 - main loop : 0.973293E+01 - epilogue : 0.386951E-01 - total : 0.128438E+02 - cputime/step: 0.149737E+00 ( 65 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.782561E-01 0.120394E-02 - dot products : 0.185859E+01 0.285936E-01 - geodesic : 0.184527E+01 0.283888E-01 - ffm_dgemm : 0.334680E+00 0.514892E-02 - fmf_dgemm : 0.135203E+01 0.208005E-01 - m_diagonalize : 0.329313E-01 0.506636E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.229974E+00 0.353805E-02 - local pseudopotentials : 0.701904E-03 0.107985E-04 - non-local pseudopotentials : 0.231402E+01 0.356003E-01 - hartree potentials : 0.911045E-02 0.140161E-03 - ion-ion interaction : 0.886753E+00 0.136424E-01 - structure factors : 0.717659E-01 0.110409E-02 - phase factors : 0.629425E-04 0.968346E-06 - masking and packing : 0.312149E+00 0.480229E-02 - queue fft : 0.301268E+01 0.463489E-01 - queue fft (serial) : 0.165198E+01 0.254151E-01 - queue fft (message passing): 0.112223E+01 0.172651E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:09:14 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.119 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.352 0.712 9.624 > - reciprocal: b1=< 0.935 0.000 0.131 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.812 beta= 97.898 gamma= 88.985 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.022 beta= 97.960 gamma= 88.944 omega= 709.2 - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64176390 + madelung= 1.64157433 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -104460,84 +120245,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:48:16 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085174376E+03 -0.26406E-06 0.19655E-04 - 20 -0.2085174380E+03 -0.37918E-08 0.10794E-07 - 30 -0.2085174380E+03 -0.81074E-09 0.10623E-09 + 10 -0.2085233482E+03 -0.28223E-05 0.37809E-03 + 20 -0.2085233533E+03 -0.42485E-07 0.15397E-06 + 30 -0.2085233534E+03 -0.15261E-08 0.26212E-08 + 40 -0.2085233534E+03 -0.88828E-09 0.23890E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:25 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:48:28 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085174380E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2417893699E+02 ( 0.50373E+00/electron) - hartree energy : 0.4594616558E+02 ( 0.95721E+00/electron) - exc-corr energy : -0.5249203836E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021282276E+03 ( -0.96252E+01/ion) + total energy : -0.2085233534E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412726698E+02 ( 0.50265E+00/electron) + hartree energy : 0.4604814148E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5250465453E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019846264E+03 ( -0.96183E+01/ion) - kinetic (planewave) : 0.1473880330E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439840744E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3247296258E+01 ( -0.67652E-01/electron) - V_Coul (planewave) : 0.9189233115E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6787005653E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359504738E+00 + kinetic (planewave) : 0.1474742768E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442751024E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3281388296E+01 ( -0.68362E-01/electron) + V_Coul (planewave) : 0.9209628297E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788680205E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363967771E+00 orbital energies: - 0.7054573E+00 ( 19.197eV) - 0.6088543E+00 ( 16.568eV) - 0.5786562E+00 ( 15.746eV) - 0.5615604E+00 ( 15.281eV) - 0.5555929E+00 ( 15.119eV) - 0.5452192E+00 ( 14.836eV) - 0.5433813E+00 ( 14.786eV) - 0.5431051E+00 ( 14.779eV) - 0.5297117E+00 ( 14.414eV) - 0.5148015E+00 ( 14.009eV) - 0.5066738E+00 ( 13.787eV) - 0.4942906E+00 ( 13.450eV) - 0.4725875E+00 ( 12.860eV) - 0.4660744E+00 ( 12.683eV) - 0.4635725E+00 ( 12.615eV) - 0.4331381E+00 ( 11.786eV) - 0.4244703E+00 ( 11.551eV) - 0.4193648E+00 ( 11.412eV) - 0.4019123E+00 ( 10.937eV) - 0.3911932E+00 ( 10.645eV) - 0.3614120E+00 ( 9.835eV) - 0.3549215E+00 ( 9.658eV) - 0.3393007E+00 ( 9.233eV) - 0.3272215E+00 ( 8.904eV) - 0.3210179E+00 ( 8.735eV) - 0.3187324E+00 ( 8.673eV) - 0.3155417E+00 ( 8.586eV) - 0.2986546E+00 ( 8.127eV) - 0.2730455E+00 ( 7.430eV) - 0.2340792E+00 ( 6.370eV) - 0.2101468E+00 ( 5.718eV) - 0.2037763E+00 ( 5.545eV) - 0.1823333E+00 ( 4.962eV) - 0.1820757E+00 ( 4.955eV) - 0.1693117E+00 ( 4.607eV) - 0.1563527E+00 ( 4.255eV) - -0.5614300E-01 ( -1.528eV) - -0.9270285E-01 ( -2.523eV) - -0.1151800E+00 ( -3.134eV) - -0.1293841E+00 ( -3.521eV) - -0.1361137E+00 ( -3.704eV) - -0.1432943E+00 ( -3.899eV) - -0.1734630E+00 ( -4.720eV) - -0.2274784E+00 ( -6.190eV) - -0.2527339E+00 ( -6.877eV) - -0.2834457E+00 ( -7.713eV) - -0.3099006E+00 ( -8.433eV) - -0.3982329E+00 ( -10.837eV) + 0.7052883E+00 ( 19.192eV) + 0.6117612E+00 ( 16.647eV) + 0.5778532E+00 ( 15.724eV) + 0.5627090E+00 ( 15.312eV) + 0.5563025E+00 ( 15.138eV) + 0.5467849E+00 ( 14.879eV) + 0.5412943E+00 ( 14.729eV) + 0.5408888E+00 ( 14.718eV) + 0.5280203E+00 ( 14.368eV) + 0.5141957E+00 ( 13.992eV) + 0.5052078E+00 ( 13.748eV) + 0.4965835E+00 ( 13.513eV) + 0.4707988E+00 ( 12.811eV) + 0.4644987E+00 ( 12.640eV) + 0.4632931E+00 ( 12.607eV) + 0.4300585E+00 ( 11.703eV) + 0.4252647E+00 ( 11.572eV) + 0.4183396E+00 ( 11.384eV) + 0.4018456E+00 ( 10.935eV) + 0.3874809E+00 ( 10.544eV) + 0.3605716E+00 ( 9.812eV) + 0.3535471E+00 ( 9.621eV) + 0.3411350E+00 ( 9.283eV) + 0.3263407E+00 ( 8.880eV) + 0.3206755E+00 ( 8.726eV) + 0.3199323E+00 ( 8.706eV) + 0.3153196E+00 ( 8.580eV) + 0.2989305E+00 ( 8.134eV) + 0.2729471E+00 ( 7.427eV) + 0.2336681E+00 ( 6.358eV) + 0.2116646E+00 ( 5.760eV) + 0.2029191E+00 ( 5.522eV) + 0.1849212E+00 ( 5.032eV) + 0.1818772E+00 ( 4.949eV) + 0.1656238E+00 ( 4.507eV) + 0.1522720E+00 ( 4.144eV) + -0.5921090E-01 ( -1.611eV) + -0.9392191E-01 ( -2.556eV) + -0.1142338E+00 ( -3.108eV) + -0.1276215E+00 ( -3.473eV) + -0.1369469E+00 ( -3.727eV) + -0.1422852E+00 ( -3.872eV) + -0.1749458E+00 ( -4.761eV) + -0.2282733E+00 ( -6.212eV) + -0.2525749E+00 ( -6.873eV) + -0.2838168E+00 ( -7.723eV) + -0.3140580E+00 ( -8.546eV) + -0.3992924E+00 ( -10.865eV) - Total PSPW energy : -0.2085174380E+03 + Total PSPW energy : -0.2085233534E+03 === Spin Contamination === @@ -104573,116 +120359,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308323E+01 - main loop : 0.842932E+01 - epilogue : 0.358870E-01 - total : 0.115484E+02 - cputime/step: 0.147883E+00 ( 57 evalulations, 24 linesearches) + prologue : 0.307435E+01 + main loop : 0.126887E+02 + epilogue : 0.377939E-01 + total : 0.158008E+02 + cputime/step: 0.171468E+00 ( 74 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.701046E-01 0.122991E-02 - dot products : 0.148861E+01 0.261160E-01 - geodesic : 0.141514E+01 0.248270E-01 - ffm_dgemm : 0.295795E+00 0.518938E-02 - fmf_dgemm : 0.117859E+01 0.206770E-01 - m_diagonalize : 0.289454E-01 0.507815E-03 + FFTs : 0.944064E-01 0.127576E-02 + dot products : 0.274543E+01 0.371004E-01 + geodesic : 0.217955E+01 0.294533E-01 + ffm_dgemm : 0.396130E+00 0.535311E-02 + fmf_dgemm : 0.169666E+01 0.229278E-01 + m_diagonalize : 0.384564E-01 0.519682E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201741E+00 0.353932E-02 - local pseudopotentials : 0.606060E-03 0.106326E-04 - non-local pseudopotentials : 0.197726E+01 0.346888E-01 - hartree potentials : 0.781870E-02 0.137170E-03 - ion-ion interaction : 0.886043E+00 0.155446E-01 - structure factors : 0.662525E-01 0.116232E-02 - phase factors : 0.560284E-04 0.982954E-06 - masking and packing : 0.289853E+00 0.508513E-02 - queue fft : 0.269853E+01 0.473427E-01 - queue fft (serial) : 0.146552E+01 0.257109E-01 - queue fft (message passing): 0.102112E+01 0.179143E-01 + exchange correlation : 0.262186E+00 0.354305E-02 + local pseudopotentials : 0.557899E-03 0.753918E-05 + non-local pseudopotentials : 0.355810E+01 0.480825E-01 + hartree potentials : 0.120854E-01 0.163317E-03 + ion-ion interaction : 0.119004E+01 0.160816E-01 + structure factors : 0.980787E-01 0.132539E-02 + phase factors : 0.691414E-04 0.934343E-06 + masking and packing : 0.349412E+00 0.472178E-02 + queue fft : 0.358290E+01 0.484176E-01 + queue fft (serial) : 0.187509E+01 0.253390E-01 + queue fft (message passing): 0.139516E+01 0.188535E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:09:25 2011 <<< -warning: line search wanted E= -208.516249 found E= -208.500734 Flipped sign to alpha=-0.02 - - -------- - Step 83 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98821056 5.50522122 3.05272354 - 2 Si 14.0000 4.37604321 6.30482437 6.57010584 - 3 Si 14.0000 1.97878077 10.00386788 3.33570443 - 4 Si 14.0000 3.38547300 1.80617771 6.28712495 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25190992 9.15139174 8.74144553 - 7 Mg 12.0000 4.11234384 2.65865385 0.88138385 - 8 O 8.0000 0.10929747 8.30677183 1.64547182 - 9 O 8.0000 5.25495630 3.50327376 7.97735756 - 10 O 8.0000 3.49368834 7.25991663 3.45396682 - 11 O 8.0000 1.87056543 4.55012896 6.16886255 - 12 O 8.0000 0.60576506 5.82506119 9.56383622 - 13 O 8.0000 4.75848871 5.98498440 0.05899316 - 14 O 8.0000 1.27187116 2.10871378 2.34126703 - 15 O 8.0000 4.09238260 9.70133180 7.28156235 - 16 O 8.0000 4.61215523 11.31275288 3.58169805 - 17 O 8.0000 0.75209854 0.49729271 6.04113133 - 18 O 8.0000 0.13118642 7.71658982 5.62240058 - 19 O 8.0000 5.23306735 4.09345577 4.00042879 - 20 H 1.0000 5.57712716 9.27177498 4.86175669 - 21 H 1.0000 -0.21287339 2.53827061 4.76107269 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.723 9.623 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.746 beta= 97.917 gamma= 88.965 - omega= 709.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - + >>> JOB COMPLETED AT Thu Apr 7 08:48:29 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -104698,368 +120408,7 @@ warning: line search wanted E= -208.516249 found E= -208.500734 Flipped sign * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.356 0.723 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.746 beta= 97.917 gamma= 88.965 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64186266 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177076E+03 -0.26453E-06 0.19665E-04 - 20 -0.2085177080E+03 -0.34408E-08 0.10396E-07 - 30 -0.2085177080E+03 -0.96767E-09 0.61621E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177080E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418467453E+02 ( 0.50385E+00/electron) - hartree energy : 0.4594215421E+02 ( 0.95713E+00/electron) - exc-corr energy : -0.5249342058E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021386147E+03 ( -0.96256E+01/ion) - - kinetic (planewave) : 0.1473954701E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439733123E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3249984797E+01 ( -0.67708E-01/electron) - V_Coul (planewave) : 0.9188430841E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787180690E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359198250E+00 - - orbital energies: - 0.7054268E+00 ( 19.196eV) - 0.6089941E+00 ( 16.572eV) - 0.5786917E+00 ( 15.747eV) - 0.5616444E+00 ( 15.283eV) - 0.5556817E+00 ( 15.121eV) - 0.5453466E+00 ( 14.840eV) - 0.5434404E+00 ( 14.788eV) - 0.5432869E+00 ( 14.784eV) - 0.5298432E+00 ( 14.418eV) - 0.5149766E+00 ( 14.013eV) - 0.5067344E+00 ( 13.789eV) - 0.4942835E+00 ( 13.450eV) - 0.4725984E+00 ( 12.860eV) - 0.4660977E+00 ( 12.683eV) - 0.4636251E+00 ( 12.616eV) - 0.4332260E+00 ( 11.789eV) - 0.4245246E+00 ( 11.552eV) - 0.4195245E+00 ( 11.416eV) - 0.4018871E+00 ( 10.936eV) - 0.3912777E+00 ( 10.647eV) - 0.3614529E+00 ( 9.836eV) - 0.3548182E+00 ( 9.655eV) - 0.3393867E+00 ( 9.235eV) - 0.3273844E+00 ( 8.909eV) - 0.3209212E+00 ( 8.733eV) - 0.3187618E+00 ( 8.674eV) - 0.3156597E+00 ( 8.590eV) - 0.2986519E+00 ( 8.127eV) - 0.2731042E+00 ( 7.432eV) - 0.2341496E+00 ( 6.372eV) - 0.2101598E+00 ( 5.719eV) - 0.2038491E+00 ( 5.547eV) - 0.1824134E+00 ( 4.964eV) - 0.1821970E+00 ( 4.958eV) - 0.1692749E+00 ( 4.606eV) - 0.1563743E+00 ( 4.255eV) - -0.5612264E-01 ( -1.527eV) - -0.9251728E-01 ( -2.518eV) - -0.1150767E+00 ( -3.131eV) - -0.1292960E+00 ( -3.518eV) - -0.1360255E+00 ( -3.701eV) - -0.1433413E+00 ( -3.901eV) - -0.1734516E+00 ( -4.720eV) - -0.2273943E+00 ( -6.188eV) - -0.2526988E+00 ( -6.876eV) - -0.2834211E+00 ( -7.712eV) - -0.3097794E+00 ( -8.430eV) - -0.3982085E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177080E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00225 0.00155 0.00049 ) - 2 Si ( 0.00225 -0.00155 -0.00049 ) - 3 Si ( 0.00211 -0.00510 -0.00042 ) - 4 Si ( -0.00211 0.00510 0.00042 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00128 -0.00374 -0.00462 ) - 7 Mg ( 0.00128 0.00374 0.00462 ) - 8 O ( 0.00054 -0.00034 0.00301 ) - 9 O ( -0.00054 0.00034 -0.00301 ) - 10 O ( -0.00033 0.00477 -0.00586 ) - 11 O ( 0.00033 -0.00477 0.00586 ) - 12 O ( -0.00131 0.00620 -0.00478 ) - 13 O ( 0.00131 -0.00620 0.00478 ) - 14 O ( -0.00073 0.00868 0.00052 ) - 15 O ( 0.00073 -0.00868 -0.00052 ) - 16 O ( -0.00257 0.00085 0.00172 ) - 17 O ( 0.00257 -0.00085 -0.00172 ) - 18 O ( 0.00270 -0.00242 0.00596 ) - 19 O ( -0.00270 0.00242 -0.00596 ) - 20 H ( 0.00018 0.00058 0.00048 ) - 21 H ( -0.00018 -0.00058 -0.00048 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.261019E-01 - |F|/nion = 0.124295E-02 - max|Fatom|= 0.872530E-02 ( 0.449eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00001 -0.00698 0.00745 ) - ( -0.01375 0.00786 -0.01561 ) - ( 0.01110 -0.01396 0.00213 ) - =================================================== - |S| = 0.30356E-01 - pressure = 0.333E-02 au - = 0.979E+00 Mbar - = 0.979E+02 GPa - = 0.966E+06 atm - - - dE/da = -0.00026 - dE/db = 0.00786 - dE/dc = -0.00009 - dE/dalpha = 0.15464 - dE/dbeta = -0.07481 - dE/dgamma = 0.09816 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307488E+01 - main loop : 0.128596E+02 - epilogue : 0.353320E-01 - total : 0.159698E+02 - cputime/step: 0.238141E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.929849E-01 0.172194E-02 - dot products : 0.170327E+01 0.315421E-01 - geodesic : 0.152123E+01 0.281709E-01 - ffm_dgemm : 0.285121E+00 0.528003E-02 - fmf_dgemm : 0.112787E+01 0.208866E-01 - m_diagonalize : 0.279267E-01 0.517161E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191110E+00 0.353908E-02 - local pseudopotentials : 0.482082E-02 0.892745E-04 - non-local pseudopotentials : 0.218190E+01 0.404055E-01 - hartree potentials : 0.715184E-02 0.132442E-03 - ion-ion interaction : 0.183238E+01 0.339329E-01 - structure factors : 0.804586E-01 0.148997E-02 - phase factors : 0.600815E-04 0.111262E-05 - masking and packing : 0.298368E+00 0.552533E-02 - queue fft : 0.259446E+01 0.480455E-01 - queue fft (serial) : 0.140055E+01 0.259360E-01 - queue fft (message passing): 0.990609E+00 0.183446E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:09:41 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 83 -208.51770805 -1.7D-03 0.15464 0.03950 0.00008 0.00058 4734.1 - ok ok - - Forcing step in negative mode 1 eval=-9.7D+00 grad= 5.5D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-4.6D+00 grad=-7.4D-02 step= 1.6D-02 - Forcing step in negative mode 3 eval=-7.8D-01 grad=-9.7D-04 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:41 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:48:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -105089,7 +120438,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964730442139 47.99999999999999 3.5269557861283829E-004 + 47.99990866788842 47.99999999999999 9.1332111580300079E-005 number of processors used: 1 processor grid : 1 x 1 @@ -105146,20 +120495,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.728 0.127 0.000 > - a2=< 0.000 10.956 0.000 > - a3=< -1.510 0.760 9.597 > - reciprocal: b1=< 0.934 0.000 0.147 > - b2=< -0.011 0.573 -0.047 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.730 b= 10.956 c= 9.745 - alpha= 85.528 beta= 98.828 gamma= 88.918 - omega= 707.5 + lattice: a1=< 6.717 0.118 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.351 0.626 9.630 > + reciprocal: b1=< 0.935 0.000 0.131 > + b2=< -0.010 0.573 -0.039 > + b3=< 0.000 0.000 0.652 > + lattice: a= 6.718 b= 10.967 c= 9.745 + alpha= 86.315 beta= 97.905 gamma= 88.998 + omega= 709.5 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1625 waves 1625 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64350423 + madelung= 1.64119502 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -105174,86 +120523,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:44 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:48:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084978920E+03 -0.50397E-04 0.36649E-02 - 20 -0.2084979840E+03 -0.93206E-06 0.23030E-05 - 30 -0.2084979863E+03 -0.38650E-07 0.46727E-07 - 40 -0.2084979864E+03 -0.13676E-08 0.18002E-08 - 50 -0.2084979864E+03 -0.78204E-09 0.14077E-10 + 10 -0.2085208288E+03 -0.23514E-04 0.34030E-02 + 20 -0.2085208720E+03 -0.34887E-06 0.11171E-05 + 30 -0.2085208728E+03 -0.11495E-07 0.19557E-07 + 40 -0.2085208728E+03 -0.71442E-09 0.70778E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:48:46 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084979864E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2430231105E+02 ( 0.50630E+00/electron) - hartree energy : 0.4587990357E+02 ( 0.95583E+00/electron) - exc-corr energy : -0.5251023190E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2023034945E+03 ( -0.96335E+01/ion) + total energy : -0.2085208728E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2409990307E+02 ( 0.50208E+00/electron) + hartree energy : 0.4608619103E+02 ( 0.96013E+00/electron) + exc-corr energy : -0.5250223192E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019162121E+03 ( -0.96151E+01/ion) - kinetic (planewave) : 0.1474527074E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1437728871E+03 ( -0.29953E+01/electron) - V_nl (planewave) : -0.3243983946E+01 ( -0.67583E-01/electron) - V_Coul (planewave) : 0.9175980713E+02 ( 0.19117E+01/electron) - V_xc. (planewave) : -0.6789333249E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8351857252E+00 + kinetic (planewave) : 0.1474667732E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1443753872E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3280005756E+01 ( -0.68333E-01/electron) + V_Coul (planewave) : 0.9217238205E+02 ( 0.19203E+01/electron) + V_xc. (planewave) : -0.6788385916E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8365740122E+00 orbital energies: - 0.7069203E+00 ( 19.236eV) - 0.6096224E+00 ( 16.589eV) - 0.5795820E+00 ( 15.771eV) - 0.5631286E+00 ( 15.324eV) - 0.5594451E+00 ( 15.223eV) - 0.5477586E+00 ( 14.905eV) - 0.5442027E+00 ( 14.809eV) - 0.5438784E+00 ( 14.800eV) - 0.5334863E+00 ( 14.517eV) - 0.5170325E+00 ( 14.069eV) - 0.5072154E+00 ( 13.802eV) - 0.4928849E+00 ( 13.412eV) - 0.4738875E+00 ( 12.895eV) - 0.4677568E+00 ( 12.728eV) - 0.4637740E+00 ( 12.620eV) - 0.4348709E+00 ( 11.834eV) - 0.4265930E+00 ( 11.608eV) - 0.4223531E+00 ( 11.493eV) - 0.4041665E+00 ( 10.998eV) - 0.3926465E+00 ( 10.685eV) - 0.3634871E+00 ( 9.891eV) - 0.3546595E+00 ( 9.651eV) - 0.3409392E+00 ( 9.278eV) - 0.3297200E+00 ( 8.972eV) - 0.3215204E+00 ( 8.749eV) - 0.3185497E+00 ( 8.668eV) - 0.3179992E+00 ( 8.653eV) - 0.3001336E+00 ( 8.167eV) - 0.2753837E+00 ( 7.494eV) - 0.2350212E+00 ( 6.395eV) - 0.2102584E+00 ( 5.721eV) - 0.2046082E+00 ( 5.568eV) - 0.1840579E+00 ( 5.009eV) - 0.1827635E+00 ( 4.973eV) - 0.1696626E+00 ( 4.617eV) - 0.1573627E+00 ( 4.282eV) - -0.5495776E-01 ( -1.495eV) - -0.9182964E-01 ( -2.499eV) - -0.1155721E+00 ( -3.145eV) - -0.1285557E+00 ( -3.498eV) - -0.1346515E+00 ( -3.664eV) - -0.1426629E+00 ( -3.882eV) - -0.1733588E+00 ( -4.717eV) - -0.2258795E+00 ( -6.147eV) - -0.2512272E+00 ( -6.836eV) - -0.2827024E+00 ( -7.693eV) - -0.3073447E+00 ( -8.363eV) - -0.3974346E+00 ( -10.815eV) + 0.7058090E+00 ( 19.206eV) + 0.6129195E+00 ( 16.679eV) + 0.5774315E+00 ( 15.713eV) + 0.5623950E+00 ( 15.304eV) + 0.5556210E+00 ( 15.119eV) + 0.5483538E+00 ( 14.922eV) + 0.5396854E+00 ( 14.686eV) + 0.5395647E+00 ( 14.682eV) + 0.5266867E+00 ( 14.332eV) + 0.5130693E+00 ( 13.961eV) + 0.5049150E+00 ( 13.740eV) + 0.4968419E+00 ( 13.520eV) + 0.4715109E+00 ( 12.831eV) + 0.4647952E+00 ( 12.648eV) + 0.4626156E+00 ( 12.589eV) + 0.4294098E+00 ( 11.685eV) + 0.4254032E+00 ( 11.576eV) + 0.4176770E+00 ( 11.366eV) + 0.4018706E+00 ( 10.936eV) + 0.3861385E+00 ( 10.507eV) + 0.3603845E+00 ( 9.807eV) + 0.3533543E+00 ( 9.615eV) + 0.3413624E+00 ( 9.289eV) + 0.3255241E+00 ( 8.858eV) + 0.3211554E+00 ( 8.739eV) + 0.3198194E+00 ( 8.703eV) + 0.3144180E+00 ( 8.556eV) + 0.2991199E+00 ( 8.140eV) + 0.2725053E+00 ( 7.415eV) + 0.2331039E+00 ( 6.343eV) + 0.2123280E+00 ( 5.778eV) + 0.2024906E+00 ( 5.510eV) + 0.1849952E+00 ( 5.034eV) + 0.1815968E+00 ( 4.942eV) + 0.1650538E+00 ( 4.491eV) + 0.1513383E+00 ( 4.118eV) + -0.6066348E-01 ( -1.651eV) + -0.9446619E-01 ( -2.571eV) + -0.1145084E+00 ( -3.116eV) + -0.1275932E+00 ( -3.472eV) + -0.1372134E+00 ( -3.734eV) + -0.1416887E+00 ( -3.856eV) + -0.1750678E+00 ( -4.764eV) + -0.2286199E+00 ( -6.221eV) + -0.2529320E+00 ( -6.883eV) + -0.2834152E+00 ( -7.712eV) + -0.3155988E+00 ( -8.588eV) + -0.3995450E+00 ( -10.872eV) - Total PSPW energy : -0.2084979864E+03 + Total PSPW energy : -0.2085208728E+03 === Spin Contamination === @@ -105289,4901 +120637,41 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308239E+01 - main loop : 0.143788E+02 - epilogue : 0.390210E-01 - total : 0.175002E+02 - cputime/step: 0.149779E+00 ( 96 evalulations, 42 linesearches) + prologue : 0.307542E+01 + main loop : 0.143970E+02 + epilogue : 0.378549E-01 + total : 0.175103E+02 + cputime/step: 0.171393E+00 ( 84 evalulations, 38 linesearches) Time spent doing total step - FFTs : 0.117904E+00 0.122817E-02 - dot products : 0.264332E+01 0.275346E-01 - geodesic : 0.263216E+01 0.274183E-01 - ffm_dgemm : 0.508850E+00 0.530052E-02 - fmf_dgemm : 0.202631E+01 0.211074E-01 - m_diagonalize : 0.494807E-01 0.515424E-03 + FFTs : 0.106500E+00 0.126786E-02 + dot products : 0.314894E+01 0.374874E-01 + geodesic : 0.256282E+01 0.305098E-01 + ffm_dgemm : 0.475393E+00 0.565944E-02 + fmf_dgemm : 0.201359E+01 0.239713E-01 + m_diagonalize : 0.459647E-01 0.547199E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339756E+00 0.353912E-02 - local pseudopotentials : 0.597000E-03 0.621875E-05 - non-local pseudopotentials : 0.336223E+01 0.350232E-01 - hartree potentials : 0.134447E-01 0.140049E-03 - ion-ion interaction : 0.147895E+01 0.154057E-01 - structure factors : 0.110032E+00 0.114617E-02 - phase factors : 0.612736E-04 0.638266E-06 - masking and packing : 0.481206E+00 0.501257E-02 - queue fft : 0.452117E+01 0.470955E-01 - queue fft (serial) : 0.245357E+01 0.255580E-01 - queue fft (message passing): 0.172009E+01 0.179176E-01 + exchange correlation : 0.297343E+00 0.353980E-02 + local pseudopotentials : 0.570059E-03 0.678641E-05 + non-local pseudopotentials : 0.400849E+01 0.477201E-01 + hartree potentials : 0.142608E-01 0.169771E-03 + ion-ion interaction : 0.118846E+01 0.141483E-01 + structure factors : 0.103826E+00 0.123602E-02 + phase factors : 0.610352E-04 0.726609E-06 + masking and packing : 0.401962E+00 0.478526E-02 + queue fft : 0.412640E+01 0.491238E-01 + queue fft (serial) : 0.213943E+01 0.254694E-01 + queue fft (message passing): 0.162472E+01 0.193419E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:09:59 2011 <<< - Line search: - step= 1.00 grad=-2.2D-03 hess= 2.2D-02 energy= -208.497986 mode=bracket - new step= 0.05 predicted energy= -208.517763 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982346264358 48.00000000000001 1.7653735642397805E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.363 0.725 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.735 beta= 97.963 gamma= 88.963 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64194391 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085158897E+03 -0.46763E-04 0.33558E-02 - 20 -0.2085159751E+03 -0.84257E-06 0.21162E-05 - 30 -0.2085159772E+03 -0.34253E-07 0.40283E-07 - 40 -0.2085159773E+03 -0.11892E-08 0.16097E-08 - 50 -0.2085159773E+03 -0.74711E-09 0.38354E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159773E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419022339E+02 ( 0.50396E+00/electron) - hartree energy : 0.4593819977E+02 ( 0.95705E+00/electron) - exc-corr energy : -0.5249396464E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021465308E+03 ( -0.96260E+01/ion) - - kinetic (planewave) : 0.1473944251E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439610471E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3247059563E+01 ( -0.67647E-01/electron) - V_Coul (planewave) : 0.9187639954E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787249459E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358810153E+00 - - orbital energies: - 0.7054871E+00 ( 19.197eV) - 0.6090443E+00 ( 16.573eV) - 0.5787470E+00 ( 15.749eV) - 0.5616888E+00 ( 15.284eV) - 0.5557592E+00 ( 15.123eV) - 0.5454974E+00 ( 14.844eV) - 0.5434919E+00 ( 14.789eV) - 0.5432961E+00 ( 14.784eV) - 0.5300078E+00 ( 14.422eV) - 0.5151010E+00 ( 14.017eV) - 0.5067422E+00 ( 13.789eV) - 0.4942285E+00 ( 13.449eV) - 0.4728057E+00 ( 12.866eV) - 0.4661734E+00 ( 12.685eV) - 0.4636321E+00 ( 12.616eV) - 0.4332901E+00 ( 11.791eV) - 0.4246026E+00 ( 11.554eV) - 0.4196464E+00 ( 11.419eV) - 0.4020194E+00 ( 10.940eV) - 0.3913518E+00 ( 10.649eV) - 0.3615243E+00 ( 9.838eV) - 0.3547653E+00 ( 9.654eV) - 0.3394522E+00 ( 9.237eV) - 0.3274846E+00 ( 8.911eV) - 0.3209788E+00 ( 8.734eV) - 0.3187528E+00 ( 8.674eV) - 0.3157699E+00 ( 8.593eV) - 0.2987149E+00 ( 8.129eV) - 0.2731844E+00 ( 7.434eV) - 0.2341944E+00 ( 6.373eV) - 0.2101773E+00 ( 5.719eV) - 0.2038853E+00 ( 5.548eV) - 0.1824771E+00 ( 4.965eV) - 0.1822802E+00 ( 4.960eV) - 0.1693135E+00 ( 4.607eV) - 0.1564684E+00 ( 4.258eV) - -0.5607148E-01 ( -1.526eV) - -0.9248652E-01 ( -2.517eV) - -0.1151298E+00 ( -3.133eV) - -0.1292639E+00 ( -3.517eV) - -0.1359815E+00 ( -3.700eV) - -0.1433207E+00 ( -3.900eV) - -0.1734609E+00 ( -4.720eV) - -0.2273357E+00 ( -6.186eV) - -0.2526370E+00 ( -6.875eV) - -0.2833894E+00 ( -7.711eV) - -0.3096691E+00 ( -8.427eV) - -0.3981787E+00 ( -10.835eV) - - Total PSPW energy : -0.2085159773E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308723E+01 - main loop : 0.141747E+02 - epilogue : 0.357430E-01 - total : 0.172976E+02 - cputime/step: 0.147653E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115752E+00 0.120575E-02 - dot products : 0.262435E+01 0.273369E-01 - geodesic : 0.255107E+01 0.265737E-01 - ffm_dgemm : 0.499382E+00 0.520190E-02 - fmf_dgemm : 0.195974E+01 0.204140E-01 - m_diagonalize : 0.483186E-01 0.503319E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339560E+00 0.353708E-02 - local pseudopotentials : 0.559092E-03 0.582387E-05 - non-local pseudopotentials : 0.328982E+01 0.342690E-01 - hartree potentials : 0.128603E-01 0.133961E-03 - ion-ion interaction : 0.147785E+01 0.153943E-01 - structure factors : 0.110114E+00 0.114702E-02 - phase factors : 0.579357E-04 0.603497E-06 - masking and packing : 0.477112E+00 0.496992E-02 - queue fft : 0.446480E+01 0.465084E-01 - queue fft (serial) : 0.244140E+01 0.254313E-01 - queue fft (message passing): 0.167766E+01 0.174757E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.723 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.743 beta= 97.929 gamma= 88.964 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64188296 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177349E+03 -0.10863E-06 0.65436E-05 - 20 -0.2085177351E+03 -0.20201E-08 0.45521E-08 - 30 -0.2085177351E+03 -0.77051E-09 0.43306E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177351E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418602756E+02 ( 0.50388E+00/electron) - hartree energy : 0.4594162918E+02 ( 0.95712E+00/electron) - exc-corr energy : -0.5249366293E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021405904E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1473967054E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439716025E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3250213786E+01 ( -0.67713E-01/electron) - V_Coul (planewave) : 0.9188325836E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787211991E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359120206E+00 - - orbital energies: - 0.7054425E+00 ( 19.196eV) - 0.6090052E+00 ( 16.572eV) - 0.5787027E+00 ( 15.747eV) - 0.5616550E+00 ( 15.284eV) - 0.5557055E+00 ( 15.122eV) - 0.5453744E+00 ( 14.841eV) - 0.5434518E+00 ( 14.788eV) - 0.5432934E+00 ( 14.784eV) - 0.5298885E+00 ( 14.419eV) - 0.5150012E+00 ( 14.014eV) - 0.5067404E+00 ( 13.789eV) - 0.4942723E+00 ( 13.450eV) - 0.4726148E+00 ( 12.861eV) - 0.4661169E+00 ( 12.684eV) - 0.4636284E+00 ( 12.616eV) - 0.4332441E+00 ( 11.789eV) - 0.4245415E+00 ( 11.552eV) - 0.4195499E+00 ( 11.417eV) - 0.4019105E+00 ( 10.937eV) - 0.3912935E+00 ( 10.648eV) - 0.3614749E+00 ( 9.836eV) - 0.3548088E+00 ( 9.655eV) - 0.3394036E+00 ( 9.236eV) - 0.3274130E+00 ( 8.909eV) - 0.3209234E+00 ( 8.733eV) - 0.3187608E+00 ( 8.674eV) - 0.3156903E+00 ( 8.590eV) - 0.2986698E+00 ( 8.127eV) - 0.2731251E+00 ( 7.432eV) - 0.2341609E+00 ( 6.372eV) - 0.2101613E+00 ( 5.719eV) - 0.2038598E+00 ( 5.547eV) - 0.1824181E+00 ( 4.964eV) - 0.1822200E+00 ( 4.958eV) - 0.1692780E+00 ( 4.606eV) - 0.1563887E+00 ( 4.256eV) - -0.5610557E-01 ( -1.527eV) - -0.9250652E-01 ( -2.517eV) - -0.1150823E+00 ( -3.132eV) - -0.1292835E+00 ( -3.518eV) - -0.1360080E+00 ( -3.701eV) - -0.1433319E+00 ( -3.900eV) - -0.1734490E+00 ( -4.720eV) - -0.2273754E+00 ( -6.187eV) - -0.2526787E+00 ( -6.876eV) - -0.2834102E+00 ( -7.712eV) - -0.3097468E+00 ( -8.429eV) - -0.3981973E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177351E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307312E+01 - main loop : 0.790592E+01 - epilogue : 0.387270E-01 - total : 0.110178E+02 - cputime/step: 0.149168E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.676455E-01 0.127633E-02 - dot products : 0.132231E+01 0.249493E-01 - geodesic : 0.136554E+01 0.257649E-01 - ffm_dgemm : 0.293587E+00 0.553938E-02 - fmf_dgemm : 0.114493E+01 0.216025E-01 - m_diagonalize : 0.283329E-01 0.534584E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188109E+00 0.354922E-02 - local pseudopotentials : 0.585079E-03 0.110392E-04 - non-local pseudopotentials : 0.168450E+01 0.317829E-01 - hartree potentials : 0.669503E-02 0.126321E-03 - ion-ion interaction : 0.886576E+00 0.167278E-01 - structure factors : 0.609202E-01 0.114944E-02 - phase factors : 0.610352E-04 0.115161E-05 - masking and packing : 0.303366E+00 0.572389E-02 - queue fft : 0.262305E+01 0.494914E-01 - queue fft (serial) : 0.139340E+01 0.262906E-01 - queue fft (message passing): 0.102590E+01 0.193566E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:27 2011 <<< -warning: line search wanted E= -208.517763 found E= -208.515977 Backtracked to alpha= 0.01 - - -------- - Step 84 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98755306 5.50538271 3.05265223 - 2 Si 14.0000 4.37487325 6.30507480 6.56986963 - 3 Si 14.0000 1.97816566 10.00389463 3.33559738 - 4 Si 14.0000 3.38426065 1.80656288 6.28692448 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.25012856 9.15169219 8.74109713 - 7 Mg 12.0000 4.11229776 2.65876532 0.88142473 - 8 O 8.0000 0.10897495 8.30675732 1.64539284 - 9 O 8.0000 5.25345136 3.50370019 7.97712901 - 10 O 8.0000 3.49309907 7.26003140 3.45377398 - 11 O 8.0000 1.86932724 4.55042611 6.16874788 - 12 O 8.0000 0.60384861 5.82546364 9.56352059 - 13 O 8.0000 4.75857770 5.98499387 0.05900127 - 14 O 8.0000 1.27142941 2.10886567 2.34122999 - 15 O 8.0000 4.09099691 9.70159184 7.28129187 - 16 O 8.0000 4.61148784 11.31286490 3.58156979 - 17 O 8.0000 0.75093847 0.49759261 6.04095207 - 18 O 8.0000 0.13010505 7.71679642 5.62216303 - 19 O 8.0000 5.23232126 4.09366109 4.00035883 - 20 H 1.0000 5.57617060 9.27204798 4.86158648 - 21 H 1.0000 -0.21374429 2.53840953 4.76093538 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.723 9.623 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.743 beta= 97.929 gamma= 88.964 - omega= 709.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.723 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.743 beta= 97.929 gamma= 88.964 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64188296 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177351E+03 -0.33059E-09 0.30893E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177351E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418602734E+02 ( 0.50388E+00/electron) - hartree energy : 0.4594162896E+02 ( 0.95712E+00/electron) - exc-corr energy : -0.5249366289E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021405904E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1473967052E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439716016E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3250214375E+01 ( -0.67713E-01/electron) - V_Coul (planewave) : 0.9188325792E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787211987E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359120219E+00 - - orbital energies: - 0.7054425E+00 ( 19.196eV) - 0.6090052E+00 ( 16.572eV) - 0.5787028E+00 ( 15.747eV) - 0.5616549E+00 ( 15.284eV) - 0.5557055E+00 ( 15.122eV) - 0.5453744E+00 ( 14.841eV) - 0.5434518E+00 ( 14.788eV) - 0.5432934E+00 ( 14.784eV) - 0.5298885E+00 ( 14.419eV) - 0.5150012E+00 ( 14.014eV) - 0.5067404E+00 ( 13.789eV) - 0.4942723E+00 ( 13.450eV) - 0.4726148E+00 ( 12.861eV) - 0.4661169E+00 ( 12.684eV) - 0.4636284E+00 ( 12.616eV) - 0.4332441E+00 ( 11.789eV) - 0.4245415E+00 ( 11.552eV) - 0.4195499E+00 ( 11.417eV) - 0.4019105E+00 ( 10.937eV) - 0.3912935E+00 ( 10.648eV) - 0.3614749E+00 ( 9.836eV) - 0.3548088E+00 ( 9.655eV) - 0.3394036E+00 ( 9.236eV) - 0.3274130E+00 ( 8.909eV) - 0.3209234E+00 ( 8.733eV) - 0.3187608E+00 ( 8.674eV) - 0.3156902E+00 ( 8.590eV) - 0.2986698E+00 ( 8.127eV) - 0.2731251E+00 ( 7.432eV) - 0.2341609E+00 ( 6.372eV) - 0.2101613E+00 ( 5.719eV) - 0.2038598E+00 ( 5.547eV) - 0.1824181E+00 ( 4.964eV) - 0.1822200E+00 ( 4.958eV) - 0.1692780E+00 ( 4.606eV) - 0.1563887E+00 ( 4.256eV) - -0.5610557E-01 ( -1.527eV) - -0.9250653E-01 ( -2.517eV) - -0.1150823E+00 ( -3.132eV) - -0.1292835E+00 ( -3.518eV) - -0.1360080E+00 ( -3.701eV) - -0.1433319E+00 ( -3.900eV) - -0.1734490E+00 ( -4.720eV) - -0.2273754E+00 ( -6.187eV) - -0.2526787E+00 ( -6.876eV) - -0.2834102E+00 ( -7.712eV) - -0.3097468E+00 ( -8.429eV) - -0.3981973E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177351E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00229 0.00150 0.00048 ) - 2 Si ( 0.00229 -0.00150 -0.00048 ) - 3 Si ( 0.00215 -0.00508 -0.00031 ) - 4 Si ( -0.00215 0.00508 0.00031 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00123 -0.00370 -0.00460 ) - 7 Mg ( 0.00123 0.00370 0.00460 ) - 8 O ( 0.00048 -0.00033 0.00298 ) - 9 O ( -0.00048 0.00033 -0.00298 ) - 10 O ( -0.00034 0.00475 -0.00586 ) - 11 O ( 0.00034 -0.00475 0.00586 ) - 12 O ( -0.00130 0.00624 -0.00475 ) - 13 O ( 0.00130 -0.00624 0.00475 ) - 14 O ( -0.00073 0.00873 0.00050 ) - 15 O ( 0.00073 -0.00873 -0.00050 ) - 16 O ( -0.00258 0.00082 0.00172 ) - 17 O ( 0.00258 -0.00082 -0.00172 ) - 18 O ( 0.00267 -0.00241 0.00600 ) - 19 O ( -0.00267 0.00241 -0.00600 ) - 20 H ( 0.00020 0.00059 0.00046 ) - 21 H ( -0.00020 -0.00059 -0.00046 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.261134E-01 - |F|/nion = 0.124350E-02 - max|Fatom|= 0.877357E-02 ( 0.451eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00005 -0.00696 0.00711 ) - ( -0.01372 0.00775 -0.01551 ) - ( 0.01057 -0.01386 0.00197 ) - =================================================== - |S| = 0.29930E-01 - pressure = 0.326E-02 au - = 0.959E+00 Mbar - = 0.959E+02 GPa - = 0.946E+06 atm - - - dE/da = -0.00020 - dE/db = 0.00775 - dE/dc = -0.00020 - dE/dalpha = 0.15350 - dE/dbeta = -0.07128 - dE/dgamma = 0.09774 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.226824E+00 - main loop : 0.554634E+01 - epilogue : 0.360520E-01 - total : 0.580922E+01 - cputime/step: 0.138659E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.326846E-01 0.817114E-02 - dot products : 0.331239E+00 0.828098E-01 - geodesic : 0.440426E-01 0.110106E-01 - ffm_dgemm : 0.140381E-01 0.350952E-02 - fmf_dgemm : 0.408559E-01 0.102140E-01 - m_diagonalize : 0.231290E-02 0.578225E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141618E-01 0.354046E-02 - local pseudopotentials : 0.427198E-02 0.106800E-02 - non-local pseudopotentials : 0.537009E+00 0.134252E+00 - hartree potentials : 0.612259E-03 0.153065E-03 - ion-ion interaction : 0.124094E+01 0.310236E+00 - structure factors : 0.315197E-01 0.787991E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.460553E-01 0.115138E-01 - queue fft : 0.187046E+00 0.467615E-01 - queue fft (serial) : 0.101354E+00 0.253385E-01 - queue fft (message passing): 0.715475E-01 0.178869E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:33 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 84 -208.51773508 -2.7D-05 0.15350 0.03934 0.00003 0.00020 4785.7 - ok ok - - Forcing step in negative mode 1 eval=-2.2D+00 grad= 9.8D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-7.5D-01 grad=-4.1D-04 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983445265382 48.00000000000001 1.6554734617812983E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.729 0.128 0.000 > - a2=< 0.000 10.956 0.000 > - a3=< -1.402 0.747 9.614 > - reciprocal: b1=< 0.934 0.000 0.136 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.730 b= 10.956 c= 9.745 - alpha= 85.604 beta= 98.188 gamma= 88.910 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64317121 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084993835E+03 -0.85708E-05 0.88348E-03 - 20 -0.2084993993E+03 -0.15922E-06 0.39652E-06 - 30 -0.2084993997E+03 -0.63273E-08 0.88894E-08 - 40 -0.2084993997E+03 -0.99622E-09 0.22691E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084993997E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420989560E+02 ( 0.50437E+00/electron) - hartree energy : 0.4591096218E+02 ( 0.95648E+00/electron) - exc-corr energy : -0.5249277611E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021762986E+03 ( -0.96274E+01/ion) - - kinetic (planewave) : 0.1473648060E+03 ( 0.30701E+01/electron) - V_local (planewave) : -0.1438786814E+03 ( -0.29975E+01/electron) - V_nl (planewave) : -0.3227411843E+01 ( -0.67238E-01/electron) - V_Coul (planewave) : 0.9182192436E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6787074152E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357145356E+00 - - orbital energies: - 0.7055153E+00 ( 19.198eV) - 0.6087936E+00 ( 16.566eV) - 0.5784775E+00 ( 15.741eV) - 0.5622715E+00 ( 15.300eV) - 0.5575599E+00 ( 15.172eV) - 0.5458912E+00 ( 14.855eV) - 0.5441558E+00 ( 14.807eV) - 0.5437280E+00 ( 14.796eV) - 0.5308212E+00 ( 14.444eV) - 0.5152179E+00 ( 14.020eV) - 0.5067058E+00 ( 13.788eV) - 0.4935781E+00 ( 13.431eV) - 0.4730654E+00 ( 12.873eV) - 0.4667495E+00 ( 12.701eV) - 0.4634133E+00 ( 12.610eV) - 0.4339175E+00 ( 11.808eV) - 0.4251573E+00 ( 11.569eV) - 0.4207894E+00 ( 11.450eV) - 0.4023466E+00 ( 10.948eV) - 0.3916479E+00 ( 10.657eV) - 0.3617390E+00 ( 9.843eV) - 0.3544692E+00 ( 9.646eV) - 0.3392849E+00 ( 9.232eV) - 0.3280851E+00 ( 8.928eV) - 0.3208864E+00 ( 8.732eV) - 0.3185106E+00 ( 8.667eV) - 0.3162384E+00 ( 8.605eV) - 0.2990427E+00 ( 8.137eV) - 0.2736984E+00 ( 7.448eV) - 0.2345478E+00 ( 6.382eV) - 0.2097782E+00 ( 5.708eV) - 0.2040837E+00 ( 5.553eV) - 0.1824477E+00 ( 4.965eV) - 0.1823084E+00 ( 4.961eV) - 0.1694189E+00 ( 4.610eV) - 0.1568806E+00 ( 4.269eV) - -0.5601863E-01 ( -1.524eV) - -0.9241468E-01 ( -2.515eV) - -0.1155647E+00 ( -3.145eV) - -0.1297988E+00 ( -3.532eV) - -0.1359653E+00 ( -3.700eV) - -0.1435484E+00 ( -3.906eV) - -0.1737319E+00 ( -4.728eV) - -0.2272221E+00 ( -6.183eV) - -0.2521730E+00 ( -6.862eV) - -0.2833770E+00 ( -7.711eV) - -0.3084414E+00 ( -8.393eV) - -0.3980189E+00 ( -10.831eV) - - Total PSPW energy : -0.2084993997E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308196E+01 - main loop : 0.117644E+02 - epilogue : 0.356700E-01 - total : 0.148821E+02 - cputime/step: 0.148917E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.979095E-01 0.123936E-02 - dot products : 0.212326E+01 0.268767E-01 - geodesic : 0.211637E+01 0.267895E-01 - ffm_dgemm : 0.428047E+00 0.541831E-02 - fmf_dgemm : 0.169077E+01 0.214022E-01 - m_diagonalize : 0.413122E-01 0.522939E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279617E+00 0.353946E-02 - local pseudopotentials : 0.550985E-03 0.697450E-05 - non-local pseudopotentials : 0.273356E+01 0.346020E-01 - hartree potentials : 0.109799E-01 0.138986E-03 - ion-ion interaction : 0.118239E+01 0.149669E-01 - structure factors : 0.887280E-01 0.112314E-02 - phase factors : 0.576973E-04 0.730346E-06 - masking and packing : 0.402662E+00 0.509698E-02 - queue fft : 0.374315E+01 0.473816E-01 - queue fft (serial) : 0.202597E+01 0.256452E-01 - queue fft (message passing): 0.143121E+01 0.181166E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:48 2011 <<< - Line search: - step= 1.00 grad=-1.1D-03 hess= 1.9D-02 energy= -208.499400 mode=bracket - new step= 0.03 predicted energy= -208.517750 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.739 beta= 97.936 gamma= 88.963 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191816 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159113E+03 -0.90991E-05 0.85114E-03 - 20 -0.2085159282E+03 -0.16283E-06 0.42163E-06 - 30 -0.2085159286E+03 -0.65012E-08 0.89056E-08 - 40 -0.2085159286E+03 -0.66281E-09 0.27318E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159286E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418678795E+02 ( 0.50389E+00/electron) - hartree energy : 0.4593950462E+02 ( 0.95707E+00/electron) - exc-corr energy : -0.5249331256E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021415498E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473910535E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439653262E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3246298190E+01 ( -0.67631E-01/electron) - V_Coul (planewave) : 0.9187900924E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787165042E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359005694E+00 - - orbital energies: - 0.7054339E+00 ( 19.196eV) - 0.6090137E+00 ( 16.572eV) - 0.5787136E+00 ( 15.748eV) - 0.5616601E+00 ( 15.284eV) - 0.5557013E+00 ( 15.122eV) - 0.5454267E+00 ( 14.842eV) - 0.5434714E+00 ( 14.789eV) - 0.5432843E+00 ( 14.784eV) - 0.5298995E+00 ( 14.419eV) - 0.5150356E+00 ( 14.015eV) - 0.5067263E+00 ( 13.789eV) - 0.4942490E+00 ( 13.449eV) - 0.4727723E+00 ( 12.865eV) - 0.4661265E+00 ( 12.684eV) - 0.4636209E+00 ( 12.616eV) - 0.4332518E+00 ( 11.789eV) - 0.4245591E+00 ( 11.553eV) - 0.4195871E+00 ( 11.418eV) - 0.4019579E+00 ( 10.938eV) - 0.3913152E+00 ( 10.648eV) - 0.3614626E+00 ( 9.836eV) - 0.3547763E+00 ( 9.654eV) - 0.3394010E+00 ( 9.236eV) - 0.3274171E+00 ( 8.910eV) - 0.3209661E+00 ( 8.734eV) - 0.3187493E+00 ( 8.674eV) - 0.3156954E+00 ( 8.591eV) - 0.2986730E+00 ( 8.127eV) - 0.2731275E+00 ( 7.432eV) - 0.2341708E+00 ( 6.372eV) - 0.2101663E+00 ( 5.719eV) - 0.2038629E+00 ( 5.547eV) - 0.1824608E+00 ( 4.965eV) - 0.1822224E+00 ( 4.959eV) - 0.1693072E+00 ( 4.607eV) - 0.1564416E+00 ( 4.257eV) - -0.5611695E-01 ( -1.527eV) - -0.9251219E-01 ( -2.517eV) - -0.1151198E+00 ( -3.133eV) - -0.1293097E+00 ( -3.519eV) - -0.1360262E+00 ( -3.701eV) - -0.1433507E+00 ( -3.901eV) - -0.1734693E+00 ( -4.720eV) - -0.2273830E+00 ( -6.187eV) - -0.2526786E+00 ( -6.876eV) - -0.2834154E+00 ( -7.712eV) - -0.3097279E+00 ( -8.428eV) - -0.3982026E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159286E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307038E+01 - main loop : 0.124129E+02 - epilogue : 0.389631E-01 - total : 0.155223E+02 - cputime/step: 0.147773E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101085E+00 0.120340E-02 - dot products : 0.237345E+01 0.282553E-01 - geodesic : 0.233479E+01 0.277951E-01 - ffm_dgemm : 0.434300E+00 0.517024E-02 - fmf_dgemm : 0.170432E+01 0.202896E-01 - m_diagonalize : 0.423779E-01 0.504499E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296801E+00 0.353335E-02 - local pseudopotentials : 0.576973E-03 0.686873E-05 - non-local pseudopotentials : 0.290592E+01 0.345943E-01 - hartree potentials : 0.115838E-01 0.137902E-03 - ion-ion interaction : 0.118187E+01 0.140699E-01 - structure factors : 0.923841E-01 0.109981E-02 - phase factors : 0.598431E-04 0.712417E-06 - masking and packing : 0.413600E+00 0.492381E-02 - queue fft : 0.388112E+01 0.462038E-01 - queue fft (serial) : 0.212667E+01 0.253175E-01 - queue fft (message passing): 0.145067E+01 0.172699E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.742 beta= 97.930 gamma= 88.964 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189176 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177423E+03 -0.26695E-07 0.15664E-05 - 20 -0.2085177423E+03 -0.69048E-09 0.78769E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177423E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418616502E+02 ( 0.50388E+00/electron) - hartree energy : 0.4594153941E+02 ( 0.95712E+00/electron) - exc-corr energy : -0.5249368238E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021408302E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473968399E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439713389E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3250270127E+01 ( -0.67714E-01/electron) - V_Coul (planewave) : 0.9188307881E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787214467E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359112377E+00 - - orbital energies: - 0.7054430E+00 ( 19.196eV) - 0.6090056E+00 ( 16.572eV) - 0.5787028E+00 ( 15.747eV) - 0.5616560E+00 ( 15.284eV) - 0.5557091E+00 ( 15.122eV) - 0.5453782E+00 ( 14.841eV) - 0.5434545E+00 ( 14.788eV) - 0.5432952E+00 ( 14.784eV) - 0.5298954E+00 ( 14.419eV) - 0.5150032E+00 ( 14.014eV) - 0.5067408E+00 ( 13.789eV) - 0.4942688E+00 ( 13.450eV) - 0.4726182E+00 ( 12.861eV) - 0.4661193E+00 ( 12.684eV) - 0.4636279E+00 ( 12.616eV) - 0.4332476E+00 ( 11.789eV) - 0.4245428E+00 ( 11.552eV) - 0.4195541E+00 ( 11.417eV) - 0.4019128E+00 ( 10.937eV) - 0.3912961E+00 ( 10.648eV) - 0.3614757E+00 ( 9.836eV) - 0.3548044E+00 ( 9.655eV) - 0.3394035E+00 ( 9.236eV) - 0.3274174E+00 ( 8.910eV) - 0.3209215E+00 ( 8.733eV) - 0.3187591E+00 ( 8.674eV) - 0.3156943E+00 ( 8.591eV) - 0.2986725E+00 ( 8.127eV) - 0.2731262E+00 ( 7.432eV) - 0.2341632E+00 ( 6.372eV) - 0.2101593E+00 ( 5.719eV) - 0.2038614E+00 ( 5.547eV) - 0.1824174E+00 ( 4.964eV) - 0.1822222E+00 ( 4.959eV) - 0.1692783E+00 ( 4.606eV) - 0.1563924E+00 ( 4.256eV) - -0.5610422E-01 ( -1.527eV) - -0.9250475E-01 ( -2.517eV) - -0.1150844E+00 ( -3.132eV) - -0.1292858E+00 ( -3.518eV) - -0.1360067E+00 ( -3.701eV) - -0.1433325E+00 ( -3.900eV) - -0.1734498E+00 ( -4.720eV) - -0.2273735E+00 ( -6.187eV) - -0.2526745E+00 ( -6.876eV) - -0.2834092E+00 ( -7.712eV) - -0.3097371E+00 ( -8.428eV) - -0.3981954E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177423E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307541E+01 - main loop : 0.657419E+01 - epilogue : 0.346630E-01 - total : 0.968426E+01 - cputime/step: 0.149413E+00 ( 44 evalulations, 19 linesearches) - - -Time spent doing total step - FFTs : 0.533292E-01 0.121203E-02 - dot products : 0.123446E+01 0.280559E-01 - geodesic : 0.121489E+01 0.276110E-01 - ffm_dgemm : 0.229100E+00 0.520683E-02 - fmf_dgemm : 0.919343E+00 0.208942E-01 - m_diagonalize : 0.223060E-01 0.506954E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.155663E+00 0.353778E-02 - local pseudopotentials : 0.578165E-03 0.131401E-04 - non-local pseudopotentials : 0.155838E+01 0.354176E-01 - hartree potentials : 0.625968E-02 0.142265E-03 - ion-ion interaction : 0.591709E+00 0.134479E-01 - structure factors : 0.480204E-01 0.109137E-02 - phase factors : 0.627041E-04 0.142509E-05 - masking and packing : 0.216261E+00 0.491502E-02 - queue fft : 0.204735E+01 0.465306E-01 - queue fft (serial) : 0.111929E+01 0.254383E-01 - queue fft (message passing): 0.766709E+00 0.174252E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:13 2011 <<< -warning: line search wanted E= -208.517750 found E= -208.515929 Backtracked to alpha= 0.01 - - -------- - Step 85 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98743852 5.50543718 3.05264641 - 2 Si 14.0000 4.37474100 6.30516304 6.56982016 - 3 Si 14.0000 1.97808850 10.00388827 3.33557829 - 4 Si 14.0000 3.38409101 1.80671196 6.28688828 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24984569 9.15178420 8.74101726 - 7 Mg 12.0000 4.11233383 2.65881603 0.88144931 - 8 O 8.0000 0.10892594 8.30673873 1.64537113 - 9 O 8.0000 5.25325358 3.50386150 7.97709543 - 10 O 8.0000 3.49304227 7.26006751 3.45371702 - 11 O 8.0000 1.86913724 4.55053271 6.16874955 - 12 O 8.0000 0.60355179 5.82559723 9.56346218 - 13 O 8.0000 4.75862772 5.98500299 0.05900439 - 14 O 8.0000 1.27137032 2.10892447 2.34123360 - 15 O 8.0000 4.09080919 9.70167576 7.28123297 - 16 O 8.0000 4.61140605 11.31289694 3.58154291 - 17 O 8.0000 0.75077347 0.49770329 6.04092365 - 18 O 8.0000 0.12994807 7.71685942 5.62210532 - 19 O 8.0000 5.23223145 4.09374081 4.00036125 - 20 H 1.0000 5.57603800 9.27215066 4.86155159 - 21 H 1.0000 -0.21385849 2.53844956 4.76091498 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.723 9.622 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.742 beta= 97.930 gamma= 88.964 - omega= 709.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:13 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.742 beta= 97.930 gamma= 88.964 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189176 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177423E+03 -0.30931E-09 0.28745E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177423E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418616411E+02 ( 0.50388E+00/electron) - hartree energy : 0.4594153846E+02 ( 0.95712E+00/electron) - exc-corr energy : -0.5249368229E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021408302E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473968384E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439713368E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3250269868E+01 ( -0.67714E-01/electron) - V_Coul (planewave) : 0.9188307693E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787214454E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359112422E+00 - - orbital energies: - 0.7054431E+00 ( 19.196eV) - 0.6090056E+00 ( 16.572eV) - 0.5787028E+00 ( 15.747eV) - 0.5616560E+00 ( 15.284eV) - 0.5557091E+00 ( 15.122eV) - 0.5453782E+00 ( 14.841eV) - 0.5434545E+00 ( 14.788eV) - 0.5432952E+00 ( 14.784eV) - 0.5298954E+00 ( 14.419eV) - 0.5150032E+00 ( 14.014eV) - 0.5067408E+00 ( 13.789eV) - 0.4942688E+00 ( 13.450eV) - 0.4726182E+00 ( 12.861eV) - 0.4661193E+00 ( 12.684eV) - 0.4636279E+00 ( 12.616eV) - 0.4332476E+00 ( 11.789eV) - 0.4245428E+00 ( 11.552eV) - 0.4195541E+00 ( 11.417eV) - 0.4019128E+00 ( 10.937eV) - 0.3912961E+00 ( 10.648eV) - 0.3614757E+00 ( 9.836eV) - 0.3548044E+00 ( 9.655eV) - 0.3394035E+00 ( 9.236eV) - 0.3274174E+00 ( 8.910eV) - 0.3209215E+00 ( 8.733eV) - 0.3187591E+00 ( 8.674eV) - 0.3156943E+00 ( 8.591eV) - 0.2986725E+00 ( 8.127eV) - 0.2731262E+00 ( 7.432eV) - 0.2341632E+00 ( 6.372eV) - 0.2101593E+00 ( 5.719eV) - 0.2038614E+00 ( 5.547eV) - 0.1824174E+00 ( 4.964eV) - 0.1822222E+00 ( 4.959eV) - 0.1692782E+00 ( 4.606eV) - 0.1563924E+00 ( 4.256eV) - -0.5610424E-01 ( -1.527eV) - -0.9250476E-01 ( -2.517eV) - -0.1150844E+00 ( -3.132eV) - -0.1292858E+00 ( -3.518eV) - -0.1360067E+00 ( -3.701eV) - -0.1433325E+00 ( -3.900eV) - -0.1734498E+00 ( -4.720eV) - -0.2273735E+00 ( -6.187eV) - -0.2526745E+00 ( -6.876eV) - -0.2834092E+00 ( -7.712eV) - -0.3097371E+00 ( -8.428eV) - -0.3981954E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177423E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00230 0.00149 0.00047 ) - 2 Si ( 0.00230 -0.00149 -0.00047 ) - 3 Si ( 0.00216 -0.00507 -0.00030 ) - 4 Si ( -0.00216 0.00507 0.00030 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00122 -0.00369 -0.00460 ) - 7 Mg ( 0.00122 0.00369 0.00460 ) - 8 O ( 0.00047 -0.00033 0.00298 ) - 9 O ( -0.00047 0.00033 -0.00298 ) - 10 O ( -0.00035 0.00474 -0.00586 ) - 11 O ( 0.00035 -0.00474 0.00586 ) - 12 O ( -0.00129 0.00626 -0.00474 ) - 13 O ( 0.00129 -0.00626 0.00474 ) - 14 O ( -0.00073 0.00874 0.00049 ) - 15 O ( 0.00073 -0.00874 -0.00049 ) - 16 O ( -0.00258 0.00081 0.00172 ) - 17 O ( 0.00258 -0.00081 -0.00172 ) - 18 O ( 0.00266 -0.00240 0.00601 ) - 19 O ( -0.00266 0.00240 -0.00601 ) - 20 H ( 0.00021 0.00059 0.00045 ) - 21 H ( -0.00021 -0.00059 -0.00045 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.261085E-01 - |F|/nion = 0.124326E-02 - max|Fatom|= 0.878157E-02 ( 0.452eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00011 -0.00694 0.00705 ) - ( -0.01369 0.00772 -0.01548 ) - ( 0.01049 -0.01383 0.00194 ) - =================================================== - |S| = 0.29828E-01 - pressure = 0.326E-02 au - = 0.958E+00 Mbar - = 0.958E+02 GPa - = 0.946E+06 atm - - - dE/da = -0.00014 - dE/db = 0.00772 - dE/dc = -0.00021 - dE/dalpha = 0.15312 - dE/dbeta = -0.07073 - dE/dgamma = 0.09751 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220876E+00 - main loop : 0.555566E+01 - epilogue : 0.389810E-01 - total : 0.581552E+01 - cputime/step: 0.138892E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344694E-01 0.861734E-02 - dot products : 0.321084E+00 0.802710E-01 - geodesic : 0.421934E-01 0.105484E-01 - ffm_dgemm : 0.131557E-01 0.328892E-02 - fmf_dgemm : 0.389774E-01 0.974435E-02 - m_diagonalize : 0.237894E-02 0.594735E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141311E-01 0.353277E-02 - local pseudopotentials : 0.504494E-02 0.126123E-02 - non-local pseudopotentials : 0.531685E+00 0.132921E+00 - hartree potentials : 0.605583E-03 0.151396E-03 - ion-ion interaction : 0.124089E+01 0.310222E+00 - structure factors : 0.321436E-01 0.803590E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.458586E-01 0.114647E-01 - queue fft : 0.182179E+00 0.455449E-01 - queue fft (serial) : 0.100258E+00 0.250645E-01 - queue fft (message passing): 0.675490E-01 0.168872E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 85 -208.51774231 -7.2D-06 0.15312 0.03929 0.00001 0.00006 4831.7 - ok ok - - Forcing step in negative mode 1 eval=-2.8D+00 grad= 5.2D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-7.1D-01 grad= 1.2D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979911547331 48.00000000000000 2.0088452669142498E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.129 0.000 > - a2=< 0.000 10.956 0.000 > - a3=< -1.402 0.765 9.613 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.011 0.573 -0.047 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.712 b= 10.956 c= 9.745 - alpha= 85.497 beta= 98.181 gamma= 88.899 - omega= 706.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64181361 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084991337E+03 -0.14439E-04 0.14131E-02 - 20 -0.2084991588E+03 -0.19964E-06 0.62962E-06 - 30 -0.2084991593E+03 -0.73471E-08 0.10275E-07 - 40 -0.2084991593E+03 -0.93311E-09 0.38090E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084991593E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2435644333E+02 ( 0.50743E+00/electron) - hartree energy : 0.4590460538E+02 ( 0.95635E+00/electron) - exc-corr energy : -0.5252056404E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2023371629E+03 ( -0.96351E+01/ion) - - kinetic (planewave) : 0.1475041306E+03 ( 0.30730E+01/electron) - V_local (planewave) : -0.1437938145E+03 ( -0.29957E+01/electron) - V_nl (planewave) : -0.3256353842E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9180921075E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6790672968E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8348761947E+00 - - orbital energies: - 0.7075472E+00 ( 19.253eV) - 0.6107820E+00 ( 16.620eV) - 0.5805982E+00 ( 15.799eV) - 0.5642913E+00 ( 15.355eV) - 0.5593853E+00 ( 15.222eV) - 0.5474385E+00 ( 14.897eV) - 0.5458869E+00 ( 14.854eV) - 0.5457726E+00 ( 14.851eV) - 0.5328555E+00 ( 14.500eV) - 0.5173894E+00 ( 14.079eV) - 0.5085568E+00 ( 13.839eV) - 0.4948434E+00 ( 13.465eV) - 0.4745929E+00 ( 12.914eV) - 0.4681021E+00 ( 12.738eV) - 0.4649949E+00 ( 12.653eV) - 0.4351800E+00 ( 11.842eV) - 0.4265664E+00 ( 11.608eV) - 0.4226187E+00 ( 11.500eV) - 0.4036929E+00 ( 10.985eV) - 0.3931998E+00 ( 10.700eV) - 0.3633474E+00 ( 9.887eV) - 0.3561099E+00 ( 9.690eV) - 0.3408093E+00 ( 9.274eV) - 0.3297846E+00 ( 8.974eV) - 0.3219691E+00 ( 8.761eV) - 0.3199468E+00 ( 8.706eV) - 0.3177712E+00 ( 8.647eV) - 0.3002200E+00 ( 8.169eV) - 0.2752909E+00 ( 7.491eV) - 0.2359138E+00 ( 6.420eV) - 0.2107317E+00 ( 5.734eV) - 0.2052904E+00 ( 5.586eV) - 0.1839567E+00 ( 5.006eV) - 0.1833962E+00 ( 4.991eV) - 0.1705143E+00 ( 4.640eV) - 0.1577751E+00 ( 4.293eV) - -0.5315563E-01 ( -1.446eV) - -0.9008009E-01 ( -2.451eV) - -0.1136115E+00 ( -3.092eV) - -0.1274358E+00 ( -3.468eV) - -0.1339647E+00 ( -3.645eV) - -0.1424411E+00 ( -3.876eV) - -0.1725255E+00 ( -4.695eV) - -0.2262256E+00 ( -6.156eV) - -0.2515559E+00 ( -6.845eV) - -0.2827000E+00 ( -7.693eV) - -0.3077247E+00 ( -8.374eV) - -0.3974803E+00 ( -10.816eV) - - Total PSPW energy : -0.2084991593E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309454E+01 - main loop : 0.120323E+02 - epilogue : 0.388060E-01 - total : 0.151656E+02 - cputime/step: 0.148546E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.993514E-01 0.122656E-02 - dot products : 0.219655E+01 0.271179E-01 - geodesic : 0.215911E+01 0.266556E-01 - ffm_dgemm : 0.436090E+00 0.538382E-02 - fmf_dgemm : 0.172990E+01 0.213568E-01 - m_diagonalize : 0.426707E-01 0.526799E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286626E+00 0.353859E-02 - local pseudopotentials : 0.546932E-03 0.675225E-05 - non-local pseudopotentials : 0.284921E+01 0.351754E-01 - hartree potentials : 0.113800E-01 0.140493E-03 - ion-ion interaction : 0.118187E+01 0.145910E-01 - structure factors : 0.903323E-01 0.111521E-02 - phase factors : 0.598431E-04 0.738803E-06 - masking and packing : 0.401521E+00 0.495705E-02 - queue fft : 0.380105E+01 0.469266E-01 - queue fft (serial) : 0.206693E+01 0.255176E-01 - queue fft (message passing): 0.143846E+01 0.177587E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:34 2011 <<< - Line search: - step= 1.00 grad=-1.4D-03 hess= 2.0D-02 energy= -208.499159 mode=bracket - new step= 0.04 predicted energy= -208.517767 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995587614518 48.00000000000001 4.4123854820554698E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.725 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.734 beta= 97.939 gamma= 88.962 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64188876 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159321E+03 -0.13990E-04 0.13314E-02 - 20 -0.2085159565E+03 -0.19421E-06 0.61684E-06 - 30 -0.2085159570E+03 -0.70542E-08 0.96885E-08 - 40 -0.2085159570E+03 -0.90047E-09 0.37264E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159570E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419221031E+02 ( 0.50400E+00/electron) - hartree energy : 0.4593909316E+02 ( 0.95706E+00/electron) - exc-corr energy : -0.5249433470E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021477129E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1473962338E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439618286E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3247407790E+01 ( -0.67654E-01/electron) - V_Coul (planewave) : 0.9187818632E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6787297344E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358695491E+00 - - orbital energies: - 0.7055061E+00 ( 19.198eV) - 0.6090852E+00 ( 16.574eV) - 0.5787863E+00 ( 15.750eV) - 0.5617348E+00 ( 15.286eV) - 0.5557717E+00 ( 15.123eV) - 0.5454860E+00 ( 14.844eV) - 0.5435352E+00 ( 14.790eV) - 0.5433626E+00 ( 14.786eV) - 0.5299863E+00 ( 14.422eV) - 0.5151164E+00 ( 14.017eV) - 0.5067949E+00 ( 13.791eV) - 0.4942917E+00 ( 13.450eV) - 0.4728294E+00 ( 12.866eV) - 0.4661811E+00 ( 12.686eV) - 0.4636736E+00 ( 12.617eV) - 0.4333037E+00 ( 11.791eV) - 0.4246080E+00 ( 11.554eV) - 0.4196599E+00 ( 11.420eV) - 0.4020119E+00 ( 10.939eV) - 0.3913738E+00 ( 10.650eV) - 0.3615211E+00 ( 9.838eV) - 0.3548223E+00 ( 9.655eV) - 0.3394555E+00 ( 9.237eV) - 0.3274862E+00 ( 8.911eV) - 0.3210011E+00 ( 8.735eV) - 0.3187958E+00 ( 8.675eV) - 0.3157587E+00 ( 8.592eV) - 0.2987205E+00 ( 8.129eV) - 0.2731855E+00 ( 7.434eV) - 0.2342221E+00 ( 6.374eV) - 0.2101950E+00 ( 5.720eV) - 0.2039069E+00 ( 5.549eV) - 0.1824974E+00 ( 4.966eV) - 0.1822803E+00 ( 4.960eV) - 0.1693438E+00 ( 4.608eV) - 0.1564802E+00 ( 4.258eV) - -0.5601371E-01 ( -1.524eV) - -0.9242714E-01 ( -2.515eV) - -0.1150551E+00 ( -3.131eV) - -0.1292310E+00 ( -3.517eV) - -0.1359531E+00 ( -3.700eV) - -0.1433129E+00 ( -3.900eV) - -0.1734284E+00 ( -4.719eV) - -0.2273440E+00 ( -6.186eV) - -0.2526477E+00 ( -6.875eV) - -0.2833900E+00 ( -7.711eV) - -0.3096826E+00 ( -8.427eV) - -0.3981799E+00 ( -10.835eV) - - Total PSPW energy : -0.2085159570E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308927E+01 - main loop : 0.121696E+02 - epilogue : 0.354300E-01 - total : 0.152943E+02 - cputime/step: 0.146622E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.993249E-01 0.119669E-02 - dot products : 0.229759E+01 0.276818E-01 - geodesic : 0.217139E+01 0.261613E-01 - ffm_dgemm : 0.430369E+00 0.518517E-02 - fmf_dgemm : 0.168907E+01 0.203502E-01 - m_diagonalize : 0.421033E-01 0.507269E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293192E+00 0.353244E-02 - local pseudopotentials : 0.568151E-03 0.684520E-05 - non-local pseudopotentials : 0.290303E+01 0.349763E-01 - hartree potentials : 0.115542E-01 0.139208E-03 - ion-ion interaction : 0.118174E+01 0.142378E-01 - structure factors : 0.928338E-01 0.111848E-02 - phase factors : 0.641346E-04 0.772706E-06 - masking and packing : 0.399796E+00 0.481683E-02 - queue fft : 0.381627E+01 0.459792E-01 - queue fft (serial) : 0.210047E+01 0.253069E-01 - queue fft (message passing): 0.141523E+01 0.170510E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.740 beta= 97.933 gamma= 88.963 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189101 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159193E+03 -0.85328E-08 0.96999E-06 - 20 -0.2085159193E+03 -0.86293E-09 0.27332E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159193E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418785466E+02 ( 0.50391E+00/electron) - hartree energy : 0.4593962579E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249352740E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021425506E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473921054E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439650648E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3246507683E+01 ( -0.67636E-01/electron) - V_Coul (planewave) : 0.9187925158E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787192985E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358945033E+00 - - orbital energies: - 0.7054505E+00 ( 19.196eV) - 0.6090304E+00 ( 16.573eV) - 0.5787324E+00 ( 15.748eV) - 0.5616767E+00 ( 15.284eV) - 0.5557109E+00 ( 15.122eV) - 0.5454325E+00 ( 14.842eV) - 0.5434816E+00 ( 14.789eV) - 0.5433006E+00 ( 14.784eV) - 0.5299065E+00 ( 14.420eV) - 0.5150517E+00 ( 14.015eV) - 0.5067428E+00 ( 13.789eV) - 0.4942676E+00 ( 13.450eV) - 0.4727790E+00 ( 12.865eV) - 0.4661351E+00 ( 12.684eV) - 0.4636354E+00 ( 12.616eV) - 0.4332568E+00 ( 11.790eV) - 0.4245688E+00 ( 11.553eV) - 0.4195961E+00 ( 11.418eV) - 0.4019661E+00 ( 10.938eV) - 0.3913246E+00 ( 10.649eV) - 0.3614756E+00 ( 9.836eV) - 0.3547980E+00 ( 9.655eV) - 0.3394153E+00 ( 9.236eV) - 0.3274247E+00 ( 8.910eV) - 0.3209795E+00 ( 8.734eV) - 0.3187646E+00 ( 8.674eV) - 0.3157025E+00 ( 8.591eV) - 0.2986789E+00 ( 8.128eV) - 0.2731394E+00 ( 7.433eV) - 0.2341779E+00 ( 6.372eV) - 0.2101783E+00 ( 5.719eV) - 0.2038705E+00 ( 5.548eV) - 0.1824712E+00 ( 4.965eV) - 0.1822319E+00 ( 4.959eV) - 0.1693163E+00 ( 4.607eV) - 0.1564437E+00 ( 4.257eV) - -0.5609301E-01 ( -1.526eV) - -0.9249463E-01 ( -2.517eV) - -0.1150986E+00 ( -3.132eV) - -0.1292852E+00 ( -3.518eV) - -0.1360107E+00 ( -3.701eV) - -0.1433403E+00 ( -3.901eV) - -0.1734572E+00 ( -4.720eV) - -0.2273775E+00 ( -6.187eV) - -0.2526805E+00 ( -6.876eV) - -0.2834110E+00 ( -7.712eV) - -0.3097376E+00 ( -8.428eV) - -0.3982008E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159193E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307295E+01 - main loop : 0.518080E+01 - epilogue : 0.393059E-01 - total : 0.829305E+01 - cputime/step: 0.152376E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.432389E-01 0.127173E-02 - dot products : 0.911262E+00 0.268018E-01 - geodesic : 0.924030E+00 0.271773E-01 - ffm_dgemm : 0.187660E+00 0.551943E-02 - fmf_dgemm : 0.716274E+00 0.210669E-01 - m_diagonalize : 0.188134E-01 0.553334E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.120370E+00 0.354031E-02 - local pseudopotentials : 0.576973E-03 0.169698E-04 - non-local pseudopotentials : 0.112468E+01 0.330789E-01 - hartree potentials : 0.450087E-02 0.132378E-03 - ion-ion interaction : 0.591222E+00 0.173889E-01 - structure factors : 0.409548E-01 0.120455E-02 - phase factors : 0.560284E-04 0.164789E-05 - masking and packing : 0.191252E+00 0.562507E-02 - queue fft : 0.162408E+01 0.477672E-01 - queue fft (serial) : 0.876120E+00 0.257682E-01 - queue fft (message passing): 0.627019E+00 0.184417E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.723 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.744 beta= 97.928 gamma= 88.965 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189251 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177298E+03 -0.27727E-07 0.16963E-05 - 20 -0.2085177298E+03 -0.65081E-09 0.80992E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177298E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418470879E+02 ( 0.50385E+00/electron) - hartree energy : 0.4594171212E+02 ( 0.95712E+00/electron) - exc-corr energy : -0.5249341323E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021391100E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1473954590E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439724122E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3249965553E+01 ( -0.67708E-01/electron) - V_Coul (planewave) : 0.9188342424E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787179667E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359195802E+00 - - orbital energies: - 0.7054247E+00 ( 19.196eV) - 0.6089873E+00 ( 16.572eV) - 0.5786850E+00 ( 15.747eV) - 0.5616366E+00 ( 15.283eV) - 0.5556887E+00 ( 15.121eV) - 0.5453601E+00 ( 14.840eV) - 0.5434366E+00 ( 14.788eV) - 0.5432744E+00 ( 14.783eV) - 0.5298687E+00 ( 14.419eV) - 0.5149817E+00 ( 14.013eV) - 0.5067234E+00 ( 13.789eV) - 0.4942608E+00 ( 13.450eV) - 0.4726013E+00 ( 12.860eV) - 0.4661041E+00 ( 12.683eV) - 0.4636150E+00 ( 12.616eV) - 0.4332320E+00 ( 11.789eV) - 0.4245298E+00 ( 11.552eV) - 0.4195327E+00 ( 11.416eV) - 0.4018974E+00 ( 10.936eV) - 0.3912796E+00 ( 10.647eV) - 0.3614606E+00 ( 9.836eV) - 0.3547964E+00 ( 9.655eV) - 0.3393901E+00 ( 9.235eV) - 0.3273968E+00 ( 8.909eV) - 0.3209144E+00 ( 8.733eV) - 0.3187487E+00 ( 8.674eV) - 0.3156755E+00 ( 8.590eV) - 0.2986586E+00 ( 8.127eV) - 0.2731108E+00 ( 7.432eV) - 0.2341483E+00 ( 6.372eV) - 0.2101538E+00 ( 5.719eV) - 0.2038493E+00 ( 5.547eV) - 0.1824085E+00 ( 4.964eV) - 0.1822061E+00 ( 4.958eV) - 0.1692690E+00 ( 4.606eV) - 0.1563802E+00 ( 4.255eV) - -0.5613079E-01 ( -1.527eV) - -0.9252753E-01 ( -2.518eV) - -0.1150987E+00 ( -3.132eV) - -0.1293041E+00 ( -3.519eV) - -0.1360258E+00 ( -3.701eV) - -0.1433418E+00 ( -3.901eV) - -0.1734592E+00 ( -4.720eV) - -0.2273846E+00 ( -6.187eV) - -0.2526856E+00 ( -6.876eV) - -0.2834162E+00 ( -7.712eV) - -0.3097556E+00 ( -8.429eV) - -0.3982025E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177298E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306976E+01 - main loop : 0.646680E+01 - epilogue : 0.386610E-01 - total : 0.957522E+01 - cputime/step: 0.150391E+00 ( 43 evalulations, 19 linesearches) - - -Time spent doing total step - FFTs : 0.530829E-01 0.123449E-02 - dot products : 0.120399E+01 0.279998E-01 - geodesic : 0.120542E+01 0.280329E-01 - ffm_dgemm : 0.231040E+00 0.537302E-02 - fmf_dgemm : 0.919340E+00 0.213800E-01 - m_diagonalize : 0.229394E-01 0.533475E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.152492E+00 0.354633E-02 - local pseudopotentials : 0.612974E-03 0.142552E-04 - non-local pseudopotentials : 0.150634E+01 0.350310E-01 - hartree potentials : 0.612831E-02 0.142519E-03 - ion-ion interaction : 0.590922E+00 0.137424E-01 - structure factors : 0.471926E-01 0.109750E-02 - phase factors : 0.591278E-04 0.137507E-05 - masking and packing : 0.219424E+00 0.510289E-02 - queue fft : 0.201976E+01 0.469711E-01 - queue fft (serial) : 0.109876E+01 0.255526E-01 - queue fft (message passing): 0.762547E+00 0.177336E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996205960093 48.00000000000000 3.7940399067792896E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.740 beta= 97.933 gamma= 88.963 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189422 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159198E+03 -0.18264E-07 0.84000E-06 - 20 -0.2085159199E+03 -0.87395E-09 0.40258E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159199E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418748047E+02 ( 0.50391E+00/electron) - hartree energy : 0.4593963410E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249347121E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021421522E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473918436E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439652855E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3246488650E+01 ( -0.67635E-01/electron) - V_Coul (planewave) : 0.9187926820E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787185719E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358967506E+00 - - orbital energies: - 0.7054476E+00 ( 19.196eV) - 0.6090267E+00 ( 16.573eV) - 0.5787271E+00 ( 15.748eV) - 0.5616724E+00 ( 15.284eV) - 0.5557070E+00 ( 15.122eV) - 0.5454294E+00 ( 14.842eV) - 0.5434777E+00 ( 14.789eV) - 0.5432961E+00 ( 14.784eV) - 0.5299008E+00 ( 14.419eV) - 0.5150472E+00 ( 14.015eV) - 0.5067372E+00 ( 13.789eV) - 0.4942639E+00 ( 13.450eV) - 0.4727745E+00 ( 12.865eV) - 0.4661302E+00 ( 12.684eV) - 0.4636322E+00 ( 12.616eV) - 0.4332526E+00 ( 11.789eV) - 0.4245650E+00 ( 11.553eV) - 0.4195921E+00 ( 11.418eV) - 0.4019627E+00 ( 10.938eV) - 0.3913210E+00 ( 10.648eV) - 0.3614711E+00 ( 9.836eV) - 0.3547936E+00 ( 9.655eV) - 0.3394114E+00 ( 9.236eV) - 0.3274208E+00 ( 8.910eV) - 0.3209756E+00 ( 8.734eV) - 0.3187615E+00 ( 8.674eV) - 0.3156993E+00 ( 8.591eV) - 0.2986754E+00 ( 8.127eV) - 0.2731345E+00 ( 7.432eV) - 0.2341757E+00 ( 6.372eV) - 0.2101757E+00 ( 5.719eV) - 0.2038666E+00 ( 5.548eV) - 0.1824694E+00 ( 4.965eV) - 0.1822286E+00 ( 4.959eV) - 0.1693120E+00 ( 4.607eV) - 0.1564399E+00 ( 4.257eV) - -0.5610028E-01 ( -1.527eV) - -0.9249908E-01 ( -2.517eV) - -0.1151029E+00 ( -3.132eV) - -0.1292900E+00 ( -3.518eV) - -0.1360164E+00 ( -3.701eV) - -0.1433428E+00 ( -3.901eV) - -0.1734621E+00 ( -4.720eV) - -0.2273814E+00 ( -6.187eV) - -0.2526820E+00 ( -6.876eV) - -0.2834136E+00 ( -7.712eV) - -0.3097404E+00 ( -8.429eV) - -0.3982031E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159199E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310034E+01 - main loop : 0.562653E+01 - epilogue : 0.356431E-01 - total : 0.876251E+01 - cputime/step: 0.148066E+00 ( 38 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.484064E-01 0.127385E-02 - dot products : 0.975262E+00 0.256648E-01 - geodesic : 0.976162E+00 0.256885E-01 - ffm_dgemm : 0.212721E+00 0.559792E-02 - fmf_dgemm : 0.816591E+00 0.214892E-01 - m_diagonalize : 0.211320E-01 0.556105E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.134561E+00 0.354108E-02 - local pseudopotentials : 0.620842E-03 0.163379E-04 - non-local pseudopotentials : 0.122708E+01 0.322916E-01 - hartree potentials : 0.500393E-02 0.131682E-03 - ion-ion interaction : 0.591107E+00 0.155554E-01 - structure factors : 0.421169E-01 0.110834E-02 - phase factors : 0.560284E-04 0.147443E-05 - masking and packing : 0.212250E+00 0.558553E-02 - queue fft : 0.181595E+01 0.477883E-01 - queue fft (serial) : 0.981735E+00 0.258351E-01 - queue fft (message passing): 0.699789E+00 0.184155E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.740 beta= 97.933 gamma= 88.963 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190063 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159210E+03 -0.19136E-09 0.22339E-07 - 20 -0.2085159210E+03 -0.12774E-09 0.83253E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159210E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418681466E+02 ( 0.50389E+00/electron) - hartree energy : 0.4593973530E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249336526E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021413555E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473913178E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439658757E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3246377671E+01 ( -0.67633E-01/electron) - V_Coul (planewave) : 0.9187947060E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787172033E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359006825E+00 - - orbital energies: - 0.7054375E+00 ( 19.196eV) - 0.6090197E+00 ( 16.572eV) - 0.5787172E+00 ( 15.748eV) - 0.5616643E+00 ( 15.284eV) - 0.5556994E+00 ( 15.121eV) - 0.5454234E+00 ( 14.842eV) - 0.5434703E+00 ( 14.789eV) - 0.5432890E+00 ( 14.784eV) - 0.5298914E+00 ( 14.419eV) - 0.5150390E+00 ( 14.015eV) - 0.5067273E+00 ( 13.789eV) - 0.4942571E+00 ( 13.450eV) - 0.4727662E+00 ( 12.865eV) - 0.4661215E+00 ( 12.684eV) - 0.4636265E+00 ( 12.616eV) - 0.4332451E+00 ( 11.789eV) - 0.4245583E+00 ( 11.553eV) - 0.4195849E+00 ( 11.418eV) - 0.4019564E+00 ( 10.938eV) - 0.3913156E+00 ( 10.648eV) - 0.3614629E+00 ( 9.836eV) - 0.3547854E+00 ( 9.654eV) - 0.3394042E+00 ( 9.236eV) - 0.3274135E+00 ( 8.909eV) - 0.3209695E+00 ( 8.734eV) - 0.3187552E+00 ( 8.674eV) - 0.3156945E+00 ( 8.591eV) - 0.2986691E+00 ( 8.127eV) - 0.2731247E+00 ( 7.432eV) - 0.2341708E+00 ( 6.372eV) - 0.2101718E+00 ( 5.719eV) - 0.2038605E+00 ( 5.547eV) - 0.1824659E+00 ( 4.965eV) - 0.1822231E+00 ( 4.959eV) - 0.1693051E+00 ( 4.607eV) - 0.1564346E+00 ( 4.257eV) - -0.5611198E-01 ( -1.527eV) - -0.9250683E-01 ( -2.517eV) - -0.1151106E+00 ( -3.132eV) - -0.1292994E+00 ( -3.518eV) - -0.1360267E+00 ( -3.702eV) - -0.1433473E+00 ( -3.901eV) - -0.1734710E+00 ( -4.720eV) - -0.2273885E+00 ( -6.188eV) - -0.2526842E+00 ( -6.876eV) - -0.2834176E+00 ( -7.712eV) - -0.3097437E+00 ( -8.429eV) - -0.3982060E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159210E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307292E+01 - main loop : 0.429941E+01 - epilogue : 0.365310E-01 - total : 0.740885E+01 - cputime/step: 0.153550E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.350797E-01 0.125285E-02 - dot products : 0.750292E+00 0.267961E-01 - geodesic : 0.621961E+00 0.222129E-01 - ffm_dgemm : 0.132844E+00 0.474443E-02 - fmf_dgemm : 0.517853E+00 0.184948E-01 - m_diagonalize : 0.138466E-01 0.494523E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.990498E-01 0.353749E-02 - local pseudopotentials : 0.579834E-03 0.207084E-04 - non-local pseudopotentials : 0.104141E+01 0.371931E-01 - hartree potentials : 0.381088E-02 0.136103E-03 - ion-ion interaction : 0.590642E+00 0.210943E-01 - structure factors : 0.398343E-01 0.142265E-02 - phase factors : 0.569820E-04 0.203507E-05 - masking and packing : 0.143840E+00 0.513713E-02 - queue fft : 0.128674E+01 0.459552E-01 - queue fft (serial) : 0.706774E+00 0.252419E-01 - queue fft (message passing): 0.478118E+00 0.170756E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:23 2011 <<< -warning: line search wanted E= -208.517767 found E= -208.515957 Giving up search, set alpha= 0.00 - - -------- - Step 86 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98734393 5.50550319 3.05264346 - 2 Si 14.0000 4.37460256 6.30527301 6.56978209 - 3 Si 14.0000 1.97801374 10.00390856 3.33556391 - 4 Si 14.0000 3.38393274 1.80686764 6.28686164 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24963331 9.15191299 8.74095503 - 7 Mg 12.0000 4.11231318 2.65886321 0.88147051 - 8 O 8.0000 0.10889115 8.30674010 1.64535441 - 9 O 8.0000 5.25305534 3.50403610 7.97707113 - 10 O 8.0000 3.49296405 7.26012054 3.45367132 - 11 O 8.0000 1.86898244 4.55065567 6.16875422 - 12 O 8.0000 0.60334018 5.82576183 9.56341839 - 13 O 8.0000 4.75860631 5.98501437 0.05900716 - 14 O 8.0000 1.27131503 2.10898676 2.34123784 - 15 O 8.0000 4.09063145 9.70178945 7.28118771 - 16 O 8.0000 4.61129219 11.31295030 3.58152326 - 17 O 8.0000 0.75065430 0.49782590 6.04090229 - 18 O 8.0000 0.12984012 7.71694823 5.62206083 - 19 O 8.0000 5.23210637 4.09382797 4.00036472 - 20 H 1.0000 5.57587583 9.27226781 4.86152491 - 21 H 1.0000 -0.21392934 2.53850839 4.76090064 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.724 9.622 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.741 beta= 97.932 gamma= 88.964 - omega= 709.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.741 beta= 97.932 gamma= 88.964 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189139 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159129E+03 -0.26222E-09 0.40619E-07 - 20 -0.2085159129E+03 -0.16887E-09 0.98298E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159129E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418711065E+02 ( 0.50390E+00/electron) - hartree energy : 0.4593969595E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249339172E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021416904E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1473914217E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439655701E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3246378331E+01 ( -0.67633E-01/electron) - V_Coul (planewave) : 0.9187939191E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787175448E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358987900E+00 - - orbital energies: - 0.7054423E+00 ( 19.196eV) - 0.6090212E+00 ( 16.572eV) - 0.5787233E+00 ( 15.748eV) - 0.5616669E+00 ( 15.284eV) - 0.5557007E+00 ( 15.122eV) - 0.5454236E+00 ( 14.842eV) - 0.5434726E+00 ( 14.789eV) - 0.5432898E+00 ( 14.784eV) - 0.5298927E+00 ( 14.419eV) - 0.5150408E+00 ( 14.015eV) - 0.5067338E+00 ( 13.789eV) - 0.4942635E+00 ( 13.450eV) - 0.4727703E+00 ( 12.865eV) - 0.4661273E+00 ( 12.684eV) - 0.4636289E+00 ( 12.616eV) - 0.4332488E+00 ( 11.789eV) - 0.4245620E+00 ( 11.553eV) - 0.4195853E+00 ( 11.418eV) - 0.4019584E+00 ( 10.938eV) - 0.3913159E+00 ( 10.648eV) - 0.3614679E+00 ( 9.836eV) - 0.3547938E+00 ( 9.655eV) - 0.3394085E+00 ( 9.236eV) - 0.3274143E+00 ( 8.909eV) - 0.3209756E+00 ( 8.734eV) - 0.3187594E+00 ( 8.674eV) - 0.3156927E+00 ( 8.591eV) - 0.2986718E+00 ( 8.127eV) - 0.2731318E+00 ( 7.432eV) - 0.2341705E+00 ( 6.372eV) - 0.2101752E+00 ( 5.719eV) - 0.2038640E+00 ( 5.547eV) - 0.1824667E+00 ( 4.965eV) - 0.1822236E+00 ( 4.959eV) - 0.1693112E+00 ( 4.607eV) - 0.1564371E+00 ( 4.257eV) - -0.5610695E-01 ( -1.527eV) - -0.9250626E-01 ( -2.517eV) - -0.1151060E+00 ( -3.132eV) - -0.1292943E+00 ( -3.518eV) - -0.1360205E+00 ( -3.701eV) - -0.1433449E+00 ( -3.901eV) - -0.1734620E+00 ( -4.720eV) - -0.2273832E+00 ( -6.187eV) - -0.2526862E+00 ( -6.876eV) - -0.2834147E+00 ( -7.712eV) - -0.3097473E+00 ( -8.429eV) - -0.3982047E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159129E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00251 0.00193 0.00040 ) - 2 Si ( 0.00251 -0.00193 -0.00040 ) - 3 Si ( 0.00244 -0.00559 -0.00019 ) - 4 Si ( -0.00244 0.00559 0.00019 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00122 -0.00369 -0.00459 ) - 7 Mg ( 0.00122 0.00369 0.00459 ) - 8 O ( 0.00175 -0.00277 0.00335 ) - 9 O ( -0.00175 0.00277 -0.00335 ) - 10 O ( -0.00062 0.00547 -0.00595 ) - 11 O ( 0.00062 -0.00547 0.00595 ) - 12 O ( -0.00260 0.00846 -0.00510 ) - 13 O ( 0.00260 -0.00846 0.00510 ) - 14 O ( -0.00072 0.00840 0.00051 ) - 15 O ( 0.00072 -0.00840 -0.00051 ) - 16 O ( -0.00394 0.00305 0.00139 ) - 17 O ( 0.00394 -0.00305 -0.00139 ) - 18 O ( 0.00405 -0.00471 0.00639 ) - 19 O ( -0.00405 0.00471 -0.00639 ) - 20 H ( 0.00036 0.00025 0.00048 ) - 21 H ( -0.00036 -0.00025 -0.00048 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.301147E-01 - |F|/nion = 0.143403E-02 - max|Fatom|= 0.102162E-01 ( 0.525eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00033 -0.00765 0.00712 ) - ( -0.01488 0.00881 -0.01570 ) - ( 0.01056 -0.01401 0.00177 ) - =================================================== - |S| = 0.31072E-01 - pressure = 0.364E-02 au - = 0.107E+01 Mbar - = 0.107E+03 GPa - = 0.106E+07 atm - - - dE/da = 0.00006 - dE/db = 0.00881 - dE/dc = -0.00041 - dE/dalpha = 0.15512 - dE/dbeta = -0.07118 - dE/dgamma = 0.10553 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307403E+01 - main loop : 0.885551E+01 - epilogue : 0.352738E-01 - total : 0.119648E+02 - cputime/step: 0.327982E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.604534E-01 0.223902E-02 - dot products : 0.964523E+00 0.357231E-01 - geodesic : 0.646396E+00 0.239406E-01 - ffm_dgemm : 0.133482E+00 0.494377E-02 - fmf_dgemm : 0.510351E+00 0.189019E-01 - m_diagonalize : 0.141134E-01 0.522719E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.954647E-01 0.353573E-02 - local pseudopotentials : 0.487757E-02 0.180651E-03 - non-local pseudopotentials : 0.132806E+01 0.491872E-01 - hartree potentials : 0.371861E-02 0.137726E-03 - ion-ion interaction : 0.153716E+01 0.569319E-01 - structure factors : 0.557752E-01 0.206575E-02 - phase factors : 0.689030E-04 0.255196E-05 - masking and packing : 0.155739E+00 0.576811E-02 - queue fft : 0.124558E+01 0.461326E-01 - queue fft (serial) : 0.685843E+00 0.254016E-01 - queue fft (message passing): 0.461153E+00 0.170797E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 86 -208.51591294 1.8D-03 0.15512 0.04323 0.00001 0.00004 4908.2 - ok ok - - Forcing step in negative mode 1 eval=-3.6D+04 grad= 1.6D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-3.2D+02 grad= 1.1D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.1D+01 grad= 5.8D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-9.5D+00 grad= 1.5D-01 step=-1.6D-02 - Forcing step in negative mode 5 eval=-1.0D+00 grad=-1.4D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990792153419 48.00000000000001 9.2078465812051036E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.129 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.367 0.745 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.965 c= 9.745 - alpha= 85.616 beta= 97.980 gamma= 88.901 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223506 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084999823E+03 -0.27771E-04 0.67509E-02 - 20 -0.2085000300E+03 -0.51648E-06 0.23740E-05 - 30 -0.2085000313E+03 -0.28914E-07 0.64211E-07 - 40 -0.2085000314E+03 -0.16832E-08 0.15410E-08 - 50 -0.2085000314E+03 -0.99169E-09 0.17796E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085000314E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419840342E+02 ( 0.50413E+00/electron) - hartree energy : 0.4603991469E+02 ( 0.95916E+00/electron) - exc-corr energy : -0.5248960171E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2020359765E+03 ( -0.96208E+01/ion) - - kinetic (planewave) : 0.1473592795E+03 ( 0.30700E+01/electron) - V_local (planewave) : -0.1441441102E+03 ( -0.30030E+01/electron) - V_nl (planewave) : -0.3229537176E+01 ( -0.67282E-01/electron) - V_Coul (planewave) : 0.9207982938E+02 ( 0.19183E+01/electron) - V_xc. (planewave) : -0.6786705805E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8357863617E+00 - - orbital energies: - 0.7045022E+00 ( 19.171eV) - 0.6094921E+00 ( 16.585eV) - 0.5797886E+00 ( 15.777eV) - 0.5618375E+00 ( 15.288eV) - 0.5574658E+00 ( 15.170eV) - 0.5459804E+00 ( 14.857eV) - 0.5444013E+00 ( 14.814eV) - 0.5438821E+00 ( 14.800eV) - 0.5301292E+00 ( 14.426eV) - 0.5159031E+00 ( 14.039eV) - 0.5067463E+00 ( 13.789eV) - 0.4935068E+00 ( 13.429eV) - 0.4733988E+00 ( 12.882eV) - 0.4665503E+00 ( 12.696eV) - 0.4635292E+00 ( 12.613eV) - 0.4344608E+00 ( 11.822eV) - 0.4247670E+00 ( 11.559eV) - 0.4201948E+00 ( 11.434eV) - 0.4020828E+00 ( 10.941eV) - 0.3911595E+00 ( 10.644eV) - 0.3612924E+00 ( 9.831eV) - 0.3542554E+00 ( 9.640eV) - 0.3387762E+00 ( 9.219eV) - 0.3279051E+00 ( 8.923eV) - 0.3214150E+00 ( 8.746eV) - 0.3186322E+00 ( 8.670eV) - 0.3163092E+00 ( 8.607eV) - 0.2982328E+00 ( 8.115eV) - 0.2730239E+00 ( 7.429eV) - 0.2345578E+00 ( 6.383eV) - 0.2091482E+00 ( 5.691eV) - 0.2036278E+00 ( 5.541eV) - 0.1824601E+00 ( 4.965eV) - 0.1816012E+00 ( 4.942eV) - 0.1693705E+00 ( 4.609eV) - 0.1555970E+00 ( 4.234eV) - -0.5638592E-01 ( -1.534eV) - -0.9157682E-01 ( -2.492eV) - -0.1148546E+00 ( -3.125eV) - -0.1292366E+00 ( -3.517eV) - -0.1356284E+00 ( -3.691eV) - -0.1435147E+00 ( -3.905eV) - -0.1734408E+00 ( -4.720eV) - -0.2274946E+00 ( -6.190eV) - -0.2534476E+00 ( -6.897eV) - -0.2831511E+00 ( -7.705eV) - -0.3094723E+00 ( -8.421eV) - -0.3985781E+00 ( -10.846eV) - - Total PSPW energy : -0.2085000314E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308892E+01 - main loop : 0.143232E+02 - epilogue : 0.364890E-01 - total : 0.174486E+02 - cputime/step: 0.150771E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.116477E+00 0.122608E-02 - dot products : 0.256664E+01 0.270173E-01 - geodesic : 0.261084E+01 0.274825E-01 - ffm_dgemm : 0.513290E+00 0.540306E-02 - fmf_dgemm : 0.208670E+01 0.219653E-01 - m_diagonalize : 0.494664E-01 0.520699E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336420E+00 0.354126E-02 - local pseudopotentials : 0.540972E-03 0.569444E-05 - non-local pseudopotentials : 0.334790E+01 0.352410E-01 - hartree potentials : 0.130789E-01 0.137673E-03 - ion-ion interaction : 0.147796E+01 0.155575E-01 - structure factors : 0.109724E+00 0.115498E-02 - phase factors : 0.667572E-04 0.702707E-06 - masking and packing : 0.485895E+00 0.511469E-02 - queue fft : 0.450675E+01 0.474394E-01 - queue fft (serial) : 0.245694E+01 0.258625E-01 - queue fft (message passing): 0.170798E+01 0.179788E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:53 2011 <<< - Line search: - step= 0.50 grad=-2.8D-03 hess= 6.9D-02 energy= -208.500031 mode=bracket - new step= 0.02 predicted energy= -208.515941 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.725 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.736 beta= 97.934 gamma= 88.961 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190527 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159177E+03 -0.28199E-04 0.62156E-02 - 20 -0.2085159665E+03 -0.50301E-06 0.23442E-05 - 30 -0.2085159678E+03 -0.27695E-07 0.65286E-07 - 40 -0.2085159679E+03 -0.15496E-08 0.15952E-08 - 50 -0.2085159679E+03 -0.86969E-09 0.16888E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159679E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418744541E+02 ( 0.50391E+00/electron) - hartree energy : 0.4594420457E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5249337188E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021375803E+03 ( -0.96256E+01/ion) - - kinetic (planewave) : 0.1473917722E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439743576E+03 ( -0.29995E+01/electron) - V_nl (planewave) : -0.3246634827E+01 ( -0.67638E-01/electron) - V_Coul (planewave) : 0.9188840914E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787174344E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358969089E+00 - - orbital energies: - 0.7054059E+00 ( 19.195eV) - 0.6090513E+00 ( 16.573eV) - 0.5787725E+00 ( 15.749eV) - 0.5616578E+00 ( 15.284eV) - 0.5557195E+00 ( 15.122eV) - 0.5454457E+00 ( 14.842eV) - 0.5434975E+00 ( 14.789eV) - 0.5433011E+00 ( 14.784eV) - 0.5299093E+00 ( 14.420eV) - 0.5150796E+00 ( 14.016eV) - 0.5067402E+00 ( 13.789eV) - 0.4942403E+00 ( 13.449eV) - 0.4728030E+00 ( 12.866eV) - 0.4661329E+00 ( 12.684eV) - 0.4636284E+00 ( 12.616eV) - 0.4332921E+00 ( 11.791eV) - 0.4245528E+00 ( 11.553eV) - 0.4195842E+00 ( 11.418eV) - 0.4019621E+00 ( 10.938eV) - 0.3913146E+00 ( 10.648eV) - 0.3614527E+00 ( 9.836eV) - 0.3547589E+00 ( 9.654eV) - 0.3393873E+00 ( 9.235eV) - 0.3274286E+00 ( 8.910eV) - 0.3209849E+00 ( 8.735eV) - 0.3187591E+00 ( 8.674eV) - 0.3157193E+00 ( 8.591eV) - 0.2986537E+00 ( 8.127eV) - 0.2731167E+00 ( 7.432eV) - 0.2341866E+00 ( 6.373eV) - 0.2101372E+00 ( 5.718eV) - 0.2038551E+00 ( 5.547eV) - 0.1824712E+00 ( 4.965eV) - 0.1822022E+00 ( 4.958eV) - 0.1693106E+00 ( 4.607eV) - 0.1564046E+00 ( 4.256eV) - -0.5611620E-01 ( -1.527eV) - -0.9246169E-01 ( -2.516eV) - -0.1150907E+00 ( -3.132eV) - -0.1292832E+00 ( -3.518eV) - -0.1359985E+00 ( -3.701eV) - -0.1433458E+00 ( -3.901eV) - -0.1734553E+00 ( -4.720eV) - -0.2273829E+00 ( -6.187eV) - -0.2527128E+00 ( -6.877eV) - -0.2833992E+00 ( -7.712eV) - -0.3097338E+00 ( -8.428eV) - -0.3982163E+00 ( -10.836eV) - - Total PSPW energy : -0.2085159679E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307381E+01 - main loop : 0.145087E+02 - epilogue : 0.385370E-01 - total : 0.176211E+02 - cputime/step: 0.149575E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.117183E+00 0.120807E-02 - dot products : 0.274959E+01 0.283463E-01 - geodesic : 0.277133E+01 0.285704E-01 - ffm_dgemm : 0.508023E+00 0.523735E-02 - fmf_dgemm : 0.199518E+01 0.205688E-01 - m_diagonalize : 0.490050E-01 0.505207E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342941E+00 0.353548E-02 - local pseudopotentials : 0.576019E-03 0.593834E-05 - non-local pseudopotentials : 0.332233E+01 0.342508E-01 - hartree potentials : 0.131660E-01 0.135731E-03 - ion-ion interaction : 0.147777E+01 0.152348E-01 - structure factors : 0.110117E+00 0.113523E-02 - phase factors : 0.567436E-04 0.584986E-06 - masking and packing : 0.479816E+00 0.494656E-02 - queue fft : 0.450776E+01 0.464717E-01 - queue fft (serial) : 0.246448E+01 0.254070E-01 - queue fft (message passing): 0.169186E+01 0.174419E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:13:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:48:46 2011 <<< +warning: line search wanted E= -208.517222 found E= -208.505323 Flipped sign to alpha=-0.07 -------- Step 87 @@ -110197,44 +120685,44 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98707776 5.50607813 3.05266545 - 2 Si 14.0000 4.37457510 6.30582294 6.56964218 - 3 Si 14.0000 1.97798435 10.00400127 3.33552690 - 4 Si 14.0000 3.38366851 1.80789981 6.28678072 + 1 Si 14.0000 0.98417187 5.47680871 3.02791421 + 2 Si 14.0000 4.37230883 6.28921576 6.59741772 + 3 Si 14.0000 1.97147935 10.00032496 3.34470769 + 4 Si 14.0000 3.38500135 1.76569951 6.28062424 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24918588 9.15266241 8.74070059 - 7 Mg 12.0000 4.11246698 2.65923866 0.88160704 - 8 O 8.0000 0.10896761 8.30617435 1.64528692 - 9 O 8.0000 5.25268525 3.50572672 7.97702071 - 10 O 8.0000 3.49294441 7.26073039 3.45345381 - 11 O 8.0000 1.86870845 4.55117069 6.16885381 - 12 O 8.0000 0.60280548 5.82722368 9.56328626 - 13 O 8.0000 4.75884737 5.98467740 0.05902137 - 14 O 8.0000 1.27124414 2.10920845 2.34131767 - 15 O 8.0000 4.09040871 9.70269262 7.28098996 - 16 O 8.0000 4.61100188 11.31407171 3.58147194 - 17 O 8.0000 0.75065098 0.49782936 6.04083568 - 18 O 8.0000 0.12982881 7.71687371 5.62186136 - 19 O 8.0000 5.23182405 4.09502736 4.00044627 - 20 H 1.0000 5.57562662 9.27301018 4.86142559 - 21 H 1.0000 -0.21397377 2.53889090 4.76088204 + 6 Mg 12.0000 1.26350495 9.12182512 8.75845670 + 7 Mg 12.0000 4.09297575 2.64419935 0.86687522 + 8 O 8.0000 0.10242553 8.30272743 1.66315951 + 9 O 8.0000 5.25405517 3.46329704 7.96217241 + 10 O 8.0000 3.44961818 7.25188960 3.49376156 + 11 O 8.0000 1.90686252 4.51413486 6.13157037 + 12 O 8.0000 0.60412350 5.79693869 9.55332529 + 13 O 8.0000 4.75235720 5.96908578 0.07200664 + 14 O 8.0000 1.27320794 2.09733340 2.34318573 + 15 O 8.0000 4.08327276 9.66869106 7.28214620 + 16 O 8.0000 4.60506044 11.30777888 3.58644259 + 17 O 8.0000 0.75142026 0.45824558 6.03888933 + 18 O 8.0000 0.14345795 7.67998796 5.65694265 + 19 O 8.0000 5.21302275 4.08603651 3.96838927 + 20 H 1.0000 5.61554984 9.19649579 4.87227322 + 21 H 1.0000 -0.25906914 2.56952867 4.75305870 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.720 0.122 0.000 > + a1=< 6.719 0.124 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.725 9.622 > - a= 6.721 b= 10.966 c= 9.745 - alpha= 85.736 beta= 97.934 gamma= 88.961 - omega= 709.1 + a3=< -1.362 0.676 9.625 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 86.022 beta= 97.960 gamma= 88.944 + omega= 709.2 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -110274,10 +120762,37 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:48:46 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982033570218 48.00000000000000 1.7966429781779425E-004 number of processors used: 1 processor grid : 1 x 1 @@ -110334,20 +120849,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > + lattice: a1=< 6.719 0.124 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.725 9.622 > + a3=< -1.362 0.676 9.625 > reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.736 beta= 97.934 gamma= 88.961 - omega= 709.1 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.022 beta= 97.960 gamma= 88.944 + omega= 709.2 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190527 + madelung= 1.64157433 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -110362,82 +120877,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:48:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085159679E+03 -0.39043E-09 0.44627E-12 + 10 -0.2085233096E+03 -0.23294E-04 0.33885E-02 + 20 -0.2085233526E+03 -0.34792E-06 0.11073E-05 + 30 -0.2085233534E+03 -0.11428E-07 0.19565E-07 + 40 -0.2085233534E+03 -0.70638E-09 0.69386E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:49:03 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085159679E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418744565E+02 ( 0.50391E+00/electron) - hartree energy : 0.4594420479E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5249337182E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021375803E+03 ( -0.96256E+01/ion) + total energy : -0.2085233534E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412726398E+02 ( 0.50265E+00/electron) + hartree energy : 0.4604814015E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5250465802E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019846264E+03 ( -0.96183E+01/ion) - kinetic (planewave) : 0.1473917714E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439743582E+03 ( -0.29995E+01/electron) - V_nl (planewave) : -0.3246633744E+01 ( -0.67638E-01/electron) - V_Coul (planewave) : 0.9188840958E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787174336E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358969064E+00 + kinetic (planewave) : 0.1474743470E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442750782E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3281477946E+01 ( -0.68364E-01/electron) + V_Coul (planewave) : 0.9209628030E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788680720E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363968753E+00 orbital energies: - 0.7054059E+00 ( 19.195eV) - 0.6090513E+00 ( 16.573eV) - 0.5787725E+00 ( 15.749eV) - 0.5616578E+00 ( 15.284eV) - 0.5557195E+00 ( 15.122eV) - 0.5454457E+00 ( 14.842eV) - 0.5434975E+00 ( 14.789eV) - 0.5433011E+00 ( 14.784eV) - 0.5299092E+00 ( 14.420eV) - 0.5150796E+00 ( 14.016eV) - 0.5067401E+00 ( 13.789eV) - 0.4942403E+00 ( 13.449eV) - 0.4728030E+00 ( 12.866eV) - 0.4661330E+00 ( 12.684eV) - 0.4636284E+00 ( 12.616eV) - 0.4332921E+00 ( 11.791eV) - 0.4245528E+00 ( 11.553eV) - 0.4195842E+00 ( 11.418eV) - 0.4019621E+00 ( 10.938eV) - 0.3913146E+00 ( 10.648eV) - 0.3614527E+00 ( 9.836eV) - 0.3547589E+00 ( 9.654eV) - 0.3393872E+00 ( 9.235eV) - 0.3274286E+00 ( 8.910eV) - 0.3209849E+00 ( 8.735eV) - 0.3187591E+00 ( 8.674eV) - 0.3157193E+00 ( 8.591eV) - 0.2986537E+00 ( 8.127eV) - 0.2731167E+00 ( 7.432eV) - 0.2341866E+00 ( 6.373eV) - 0.2101372E+00 ( 5.718eV) - 0.2038551E+00 ( 5.547eV) - 0.1824712E+00 ( 4.965eV) - 0.1822022E+00 ( 4.958eV) - 0.1693106E+00 ( 4.607eV) - 0.1564046E+00 ( 4.256eV) - -0.5611624E-01 ( -1.527eV) - -0.9246170E-01 ( -2.516eV) - -0.1150907E+00 ( -3.132eV) - -0.1292832E+00 ( -3.518eV) - -0.1359985E+00 ( -3.701eV) - -0.1433458E+00 ( -3.901eV) - -0.1734553E+00 ( -4.720eV) - -0.2273829E+00 ( -6.187eV) - -0.2527128E+00 ( -6.877eV) - -0.2833992E+00 ( -7.712eV) - -0.3097339E+00 ( -8.428eV) - -0.3982163E+00 ( -10.836eV) + 0.7052901E+00 ( 19.192eV) + 0.6117615E+00 ( 16.647eV) + 0.5778530E+00 ( 15.724eV) + 0.5627095E+00 ( 15.312eV) + 0.5563031E+00 ( 15.138eV) + 0.5467856E+00 ( 14.879eV) + 0.5412943E+00 ( 14.729eV) + 0.5408891E+00 ( 14.718eV) + 0.5280200E+00 ( 14.368eV) + 0.5141957E+00 ( 13.992eV) + 0.5052077E+00 ( 13.748eV) + 0.4965836E+00 ( 13.513eV) + 0.4707990E+00 ( 12.811eV) + 0.4644986E+00 ( 12.640eV) + 0.4632927E+00 ( 12.607eV) + 0.4300582E+00 ( 11.703eV) + 0.4252645E+00 ( 11.572eV) + 0.4183397E+00 ( 11.384eV) + 0.4018462E+00 ( 10.935eV) + 0.3874805E+00 ( 10.544eV) + 0.3605713E+00 ( 9.812eV) + 0.3535469E+00 ( 9.621eV) + 0.3411349E+00 ( 9.283eV) + 0.3263411E+00 ( 8.880eV) + 0.3206752E+00 ( 8.726eV) + 0.3199323E+00 ( 8.706eV) + 0.3153195E+00 ( 8.580eV) + 0.2989304E+00 ( 8.134eV) + 0.2729473E+00 ( 7.427eV) + 0.2336687E+00 ( 6.358eV) + 0.2116641E+00 ( 5.760eV) + 0.2029185E+00 ( 5.522eV) + 0.1849214E+00 ( 5.032eV) + 0.1818767E+00 ( 4.949eV) + 0.1656230E+00 ( 4.507eV) + 0.1522710E+00 ( 4.144eV) + -0.5921165E-01 ( -1.611eV) + -0.9392115E-01 ( -2.556eV) + -0.1142340E+00 ( -3.108eV) + -0.1276209E+00 ( -3.473eV) + -0.1369472E+00 ( -3.727eV) + -0.1422849E+00 ( -3.872eV) + -0.1749464E+00 ( -4.761eV) + -0.2282734E+00 ( -6.212eV) + -0.2525747E+00 ( -6.873eV) + -0.2838173E+00 ( -7.723eV) + -0.3140584E+00 ( -8.546eV) + -0.3992930E+00 ( -10.865eV) - Total PSPW energy : -0.2085159679E+03 + Total PSPW energy : -0.2085233534E+03 === Spin Contamination === @@ -110473,32 +120991,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00242 0.00180 0.00042 ) - 2 Si ( 0.00242 -0.00180 -0.00042 ) - 3 Si ( 0.00244 -0.00546 -0.00018 ) - 4 Si ( -0.00244 0.00546 0.00018 ) + 1 Si ( -0.00357 0.00197 0.00666 ) + 2 Si ( 0.00357 -0.00197 -0.00666 ) + 3 Si ( 0.00244 -0.00577 -0.00059 ) + 4 Si ( -0.00244 0.00577 0.00059 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00111 -0.00370 -0.00458 ) - 7 Mg ( 0.00111 0.00370 0.00458 ) - 8 O ( 0.00156 -0.00200 0.00322 ) - 9 O ( -0.00156 0.00200 -0.00322 ) - 10 O ( -0.00067 0.00537 -0.00585 ) - 11 O ( 0.00067 -0.00537 0.00585 ) - 12 O ( -0.00250 0.00791 -0.00504 ) - 13 O ( 0.00250 -0.00791 0.00504 ) - 14 O ( -0.00075 0.00838 0.00047 ) - 15 O ( 0.00075 -0.00838 -0.00047 ) - 16 O ( -0.00388 0.00240 0.00136 ) - 17 O ( 0.00388 -0.00240 -0.00136 ) - 18 O ( 0.00396 -0.00408 0.00640 ) - 19 O ( -0.00396 0.00408 -0.00640 ) - 20 H ( 0.00039 0.00025 0.00049 ) - 21 H ( -0.00039 -0.00025 -0.00049 ) + 6 Mg ( -0.00329 -0.00242 -0.00152 ) + 7 Mg ( 0.00329 0.00242 0.00152 ) + 8 O ( -0.00181 0.00548 -0.00636 ) + 9 O ( 0.00181 -0.00548 0.00636 ) + 10 O ( 0.00580 0.00526 -0.01212 ) + 11 O ( -0.00580 -0.00526 0.01212 ) + 12 O ( -0.00109 -0.00635 -0.00286 ) + 13 O ( 0.00109 0.00635 0.00286 ) + 14 O ( -0.00329 0.00276 -0.00169 ) + 15 O ( 0.00329 -0.00276 0.00169 ) + 16 O ( -0.00009 -0.00947 -0.00348 ) + 17 O ( 0.00009 0.00947 0.00348 ) + 18 O ( -0.00801 -0.00248 -0.00691 ) + 19 O ( 0.00801 0.00248 0.00691 ) + 20 H ( -0.00177 0.00178 0.00127 ) + 21 H ( 0.00177 -0.00178 -0.00127 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.290752E-01 - |F|/nion = 0.138453E-02 - max|Fatom|= 0.970518E-02 ( 0.499eV/Angstrom) + |F| = 0.374230E-01 + |F|/nion = 0.178205E-02 + max|Fatom|= 0.144285E-01 ( 0.742eV/Angstrom) pseudopotential is not correctly formatted: @@ -110525,23 +121043,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00051 -0.00753 0.00703 ) - ( -0.01467 0.00866 -0.01555 ) - ( 0.01041 -0.01387 0.00175 ) + S = ( -0.00529 -0.00644 0.01035 ) + ( -0.01349 0.00573 -0.01931 ) + ( 0.01496 -0.01716 0.00064 ) =================================================== - |S| = 0.30697E-01 - pressure = 0.364E-02 au - = 0.107E+01 Mbar - = 0.107E+03 GPa - = 0.106E+07 atm + |S| = 0.35823E-01 + pressure = 0.361E-03 au + = 0.106E+00 Mbar + = 0.106E+02 GPa + = 0.105E+06 atm - dE/da = 0.00024 - dE/db = 0.00866 - dE/dc = -0.00040 - dE/dalpha = 0.15365 - dE/dbeta = -0.07021 - dE/dgamma = 0.10408 + dE/da = -0.00554 + dE/db = 0.00573 + dE/dc = -0.00215 + dE/dalpha = 0.19007 + dE/dbeta = -0.10081 + dE/dgamma = 0.09728 output psi filename:/scratch/talc2/talc2.movecs @@ -110550,50 +121068,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223174E+00 - main loop : 0.553707E+01 - epilogue : 0.360200E-01 - total : 0.579627E+01 - cputime/step: 0.138427E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.307765E+01 + main loop : 0.185391E+02 + epilogue : 0.366969E-01 + total : 0.216535E+02 + cputime/step: 0.213093E+00 ( 87 evalulations, 38 linesearches) Time spent doing total step - FFTs : 0.338485E-01 0.846213E-02 - dot products : 0.320976E+00 0.802441E-01 - geodesic : 0.441380E-01 0.110345E-01 - ffm_dgemm : 0.147052E-01 0.367630E-02 - fmf_dgemm : 0.416274E-01 0.104069E-01 - m_diagonalize : 0.254726E-02 0.636816E-03 + FFTs : 0.134460E+00 0.154551E-02 + dot products : 0.309464E+01 0.355706E-01 + geodesic : 0.248264E+01 0.285361E-01 + ffm_dgemm : 0.460722E+00 0.529565E-02 + fmf_dgemm : 0.196006E+01 0.225294E-01 + m_diagonalize : 0.454118E-01 0.521975E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141907E-01 0.354767E-02 - local pseudopotentials : 0.485086E-02 0.121272E-02 - non-local pseudopotentials : 0.501523E+00 0.125381E+00 - hartree potentials : 0.552416E-03 0.138104E-03 - ion-ion interaction : 0.124034E+01 0.310085E+00 - structure factors : 0.317836E-01 0.794590E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.496123E-01 0.124031E-01 - queue fft : 0.194320E+00 0.485799E-01 - queue fft (serial) : 0.103548E+00 0.258871E-01 - queue fft (message passing): 0.765266E-01 0.191317E-01 + exchange correlation : 0.308559E+00 0.354666E-02 + local pseudopotentials : 0.446010E-02 0.512655E-04 + non-local pseudopotentials : 0.405440E+01 0.466023E-01 + hartree potentials : 0.136192E-01 0.156542E-03 + ion-ion interaction : 0.214459E+01 0.246505E-01 + structure factors : 0.118375E+00 0.136063E-02 + phase factors : 0.710487E-04 0.816652E-06 + masking and packing : 0.404685E+00 0.465155E-02 + queue fft : 0.409221E+01 0.470369E-01 + queue fft (serial) : 0.219720E+01 0.252552E-01 + queue fft (message passing): 0.154550E+01 0.177644E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:13:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:49:08 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 87 -208.51596792 -5.5D-05 0.15365 0.04197 0.00003 0.00009 4949.0 - ok ok +@ 87 -208.52335344 -6.8D-03 0.19007 0.05202 0.00040 0.00256 6052.5 + ok - Forcing step in negative mode 1 eval=-3.2D+02 grad= 1.0D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.1D+01 grad= 1.1D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-9.1D+00 grad= 1.5D-01 step=-1.7D-02 - Forcing step in negative mode 4 eval=-1.0D+00 grad= 3.9D-04 step=-9.0D-03 + Forcing step in negative mode 1 eval=-4.9D+01 grad=-3.6D-02 step= 9.0D-03 Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * @@ -110610,7 +121125,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:49:08 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -110640,7 +121155,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978887582683 48.00000000000000 2.1112417316970777E-004 + 47.99931672575967 48.00000000000000 6.8327424033043371E-004 number of processors used: 1 processor grid : 1 x 1 @@ -110697,20 +121212,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.712 0.149 0.000 > + lattice: a1=< 6.725 0.164 0.000 > a2=< 0.000 10.958 0.000 > - a3=< -1.390 0.798 9.612 > - reciprocal: b1=< 0.936 0.000 0.135 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.958 c= 9.745 - alpha= 85.303 beta= 98.092 gamma= 88.729 - omega= 707.0 + a3=< -1.428 0.917 9.596 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.014 0.573 -0.057 > + b3=< 0.000 0.000 0.655 > + lattice: a= 6.727 b= 10.958 c= 9.745 + alpha= 84.598 beta= 98.290 gamma= 88.603 + omega= 707.2 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64203723 + madelung= 1.64386920 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -110725,85 +121240,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:49:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085001706E+03 -0.25849E-04 0.25980E-02 - 20 -0.2085002157E+03 -0.38120E-06 0.11862E-05 - 30 -0.2085002165E+03 -0.13466E-07 0.27285E-07 - 40 -0.2085002166E+03 -0.46926E-09 0.94777E-09 + 10 -0.2084968488E+03 -0.52897E-03 0.81267E-01 + 20 -0.2084978230E+03 -0.85635E-05 0.27773E-04 + 30 -0.2084978439E+03 -0.32932E-06 0.64295E-06 + 40 -0.2084978446E+03 -0.10006E-07 0.17053E-07 + 50 -0.2084978447E+03 -0.94717E-09 0.38927E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:49:29 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085002166E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2434194710E+02 ( 0.50712E+00/electron) - hartree energy : 0.4593112201E+02 ( 0.95690E+00/electron) - exc-corr energy : -0.5251782905E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022963511E+03 ( -0.96332E+01/ion) + total energy : -0.2084978447E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2431722991E+02 ( 0.50661E+00/electron) + hartree energy : 0.4593650931E+02 ( 0.95701E+00/electron) + exc-corr energy : -0.5251928703E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.2022639199E+03 ( -0.96316E+01/ion) - kinetic (planewave) : 0.1474974731E+03 ( 0.30729E+01/electron) - V_local (planewave) : -0.1438524273E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3262204266E+01 ( -0.67963E-01/electron) - V_Coul (planewave) : 0.9186224402E+02 ( 0.19138E+01/electron) - V_xc. (planewave) : -0.6790313846E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8349670229E+00 + kinetic (planewave) : 0.1475088792E+03 ( 0.30731E+01/electron) + V_local (planewave) : -0.1438871700E+03 ( -0.29976E+01/electron) + V_nl (planewave) : -0.3272856245E+01 ( -0.68185E-01/electron) + V_Coul (planewave) : 0.9187301863E+02 ( 0.19140E+01/electron) + V_xc. (planewave) : -0.6790464163E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8351473481E+00 orbital energies: - 0.7066097E+00 ( 19.228eV) - 0.6111882E+00 ( 16.631eV) - 0.5808438E+00 ( 15.806eV) - 0.5645041E+00 ( 15.361eV) - 0.5596261E+00 ( 15.228eV) - 0.5472853E+00 ( 14.893eV) - 0.5462086E+00 ( 14.863eV) - 0.5456711E+00 ( 14.849eV) - 0.5321240E+00 ( 14.480eV) - 0.5177745E+00 ( 14.089eV) - 0.5083575E+00 ( 13.833eV) - 0.4947652E+00 ( 13.463eV) - 0.4741466E+00 ( 12.902eV) - 0.4676691E+00 ( 12.726eV) - 0.4649300E+00 ( 12.651eV) - 0.4352087E+00 ( 11.843eV) - 0.4261423E+00 ( 11.596eV) - 0.4226621E+00 ( 11.501eV) - 0.4030120E+00 ( 10.967eV) - 0.3930046E+00 ( 10.694eV) - 0.3630196E+00 ( 9.878eV) - 0.3554153E+00 ( 9.671eV) - 0.3407598E+00 ( 9.273eV) - 0.3297579E+00 ( 8.973eV) - 0.3214326E+00 ( 8.747eV) - 0.3199869E+00 ( 8.707eV) - 0.3177879E+00 ( 8.648eV) - 0.2997913E+00 ( 8.158eV) - 0.2749516E+00 ( 7.482eV) - 0.2359240E+00 ( 6.420eV) - 0.2102756E+00 ( 5.722eV) - 0.2054856E+00 ( 5.592eV) - 0.1837500E+00 ( 5.000eV) - 0.1836878E+00 ( 4.998eV) - 0.1699907E+00 ( 4.626eV) - 0.1571043E+00 ( 4.275eV) - -0.5414372E-01 ( -1.473eV) - -0.8948323E-01 ( -2.435eV) - -0.1131575E+00 ( -3.079eV) - -0.1274413E+00 ( -3.468eV) - -0.1337132E+00 ( -3.639eV) - -0.1428702E+00 ( -3.888eV) - -0.1725798E+00 ( -4.696eV) - -0.2263221E+00 ( -6.159eV) - -0.2519379E+00 ( -6.856eV) - -0.2827792E+00 ( -7.695eV) - -0.3077768E+00 ( -8.375eV) - -0.3976758E+00 ( -10.821eV) + 0.7021360E+00 ( 19.106eV) + 0.6077904E+00 ( 16.539eV) + 0.5814224E+00 ( 15.821eV) + 0.5665263E+00 ( 15.416eV) + 0.5638922E+00 ( 15.344eV) + 0.5486655E+00 ( 14.930eV) + 0.5468153E+00 ( 14.880eV) + 0.5437969E+00 ( 14.798eV) + 0.5332146E+00 ( 14.510eV) + 0.5190138E+00 ( 14.123eV) + 0.5072968E+00 ( 13.804eV) + 0.4932423E+00 ( 13.422eV) + 0.4705226E+00 ( 12.804eV) + 0.4673868E+00 ( 12.718eV) + 0.4638984E+00 ( 12.623eV) + 0.4345886E+00 ( 11.826eV) + 0.4263915E+00 ( 11.603eV) + 0.4219231E+00 ( 11.481eV) + 0.4035713E+00 ( 10.982eV) + 0.3935930E+00 ( 10.710eV) + 0.3618300E+00 ( 9.846eV) + 0.3549470E+00 ( 9.659eV) + 0.3403619E+00 ( 9.262eV) + 0.3300589E+00 ( 8.981eV) + 0.3207271E+00 ( 8.727eV) + 0.3206731E+00 ( 8.726eV) + 0.3173778E+00 ( 8.636eV) + 0.2999124E+00 ( 8.161eV) + 0.2756260E+00 ( 7.500eV) + 0.2372775E+00 ( 6.457eV) + 0.2094967E+00 ( 5.701eV) + 0.2061255E+00 ( 5.609eV) + 0.1844239E+00 ( 5.018eV) + 0.1838348E+00 ( 5.002eV) + 0.1679192E+00 ( 4.569eV) + 0.1566440E+00 ( 4.263eV) + -0.5195365E-01 ( -1.414eV) + -0.9154529E-01 ( -2.491eV) + -0.1126813E+00 ( -3.066eV) + -0.1284430E+00 ( -3.495eV) + -0.1351015E+00 ( -3.676eV) + -0.1449818E+00 ( -3.945eV) + -0.1733724E+00 ( -4.718eV) + -0.2256631E+00 ( -6.141eV) + -0.2510027E+00 ( -6.830eV) + -0.2855077E+00 ( -7.769eV) + -0.3059718E+00 ( -8.326eV) + -0.3980845E+00 ( -10.833eV) - Total PSPW energy : -0.2085002166E+03 + Total PSPW energy : -0.2084978447E+03 === Spin Contamination === @@ -110839,43 +121355,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308323E+01 - main loop : 0.130365E+02 - epilogue : 0.354640E-01 - total : 0.161552E+02 - cputime/step: 0.148142E+00 ( 88 evalulations, 39 linesearches) + prologue : 0.307339E+01 + main loop : 0.180373E+02 + epilogue : 0.371561E-01 + total : 0.211479E+02 + cputime/step: 0.171784E+00 ( 105 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.106957E+00 0.121542E-02 - dot products : 0.234882E+01 0.266912E-01 - geodesic : 0.241546E+01 0.274484E-01 - ffm_dgemm : 0.477317E+00 0.542406E-02 - fmf_dgemm : 0.194293E+01 0.220788E-01 - m_diagonalize : 0.460048E-01 0.522782E-03 + FFTs : 0.131857E+00 0.125578E-02 + dot products : 0.397054E+01 0.378147E-01 + geodesic : 0.344587E+01 0.328178E-01 + ffm_dgemm : 0.582851E+00 0.555097E-02 + fmf_dgemm : 0.245407E+01 0.233721E-01 + m_diagonalize : 0.562925E-01 0.536119E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311397E+00 0.353860E-02 - local pseudopotentials : 0.540972E-03 0.614741E-05 - non-local pseudopotentials : 0.303634E+01 0.345039E-01 - hartree potentials : 0.120320E-01 0.136728E-03 - ion-ion interaction : 0.118227E+01 0.134348E-01 - structure factors : 0.934794E-01 0.106227E-02 - phase factors : 0.638962E-04 0.726093E-06 - masking and packing : 0.455738E+00 0.517884E-02 - queue fft : 0.419235E+01 0.476403E-01 - queue fft (serial) : 0.227838E+01 0.258907E-01 - queue fft (message passing): 0.159823E+01 0.181617E-01 + exchange correlation : 0.371711E+00 0.354011E-02 + local pseudopotentials : 0.586987E-03 0.559035E-05 + non-local pseudopotentials : 0.485968E+01 0.462827E-01 + hartree potentials : 0.175855E-01 0.167481E-03 + ion-ion interaction : 0.148579E+01 0.141504E-01 + structure factors : 0.129032E+00 0.122888E-02 + phase factors : 0.572205E-04 0.544957E-06 + masking and packing : 0.495505E+00 0.471909E-02 + queue fft : 0.515217E+01 0.490682E-01 + queue fft (serial) : 0.268551E+01 0.255763E-01 + queue fft (message passing): 0.201461E+01 0.191867E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:13:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:49:29 2011 <<< Line search: - step= 0.90 grad=-2.6D-03 hess= 2.2D-02 energy= -208.500217 mode=bracket - new step= 0.06 predicted energy= -208.516045 + step= 0.90 grad=-1.2D-02 hess= 4.4D-02 energy= -208.497845 mode=bracket + new step= 0.13 predicted energy= -208.524122 **************************************************** * * * NWPW PSPW Calculation * @@ -110891,7 +121407,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:49:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -110921,7 +121437,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987180778280 48.00000000000000 1.2819221719695406E-004 + 47.99965928058926 48.00000000000000 3.4071941073676726E-004 number of processors used: 1 processor grid : 1 x 1 @@ -110978,296 +121494,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.124 0.000 > + lattice: a1=< 6.720 0.130 0.000 > a2=< 0.000 10.965 0.000 > - a3=< -1.360 0.729 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > + a3=< -1.372 0.711 9.621 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > b3=< 0.000 0.000 0.653 > lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.708 beta= 97.944 gamma= 88.946 + alpha= 85.814 beta= 98.008 gamma= 88.894 omega= 708.9 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191251 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085063039E+03 -0.21878E-04 0.22900E-02 - 20 -0.2085063421E+03 -0.31134E-06 0.96547E-06 - 30 -0.2085063427E+03 -0.10212E-07 0.21468E-07 - 40 -0.2085063428E+03 -0.70375E-09 0.76524E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085063428E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419882778E+02 ( 0.50414E+00/electron) - hartree energy : 0.4593551245E+02 ( 0.95699E+00/electron) - exc-corr energy : -0.5249320064E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021478932E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1473773818E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439415569E+03 ( -0.29988E+01/electron) - V_nl (planewave) : -0.3236586248E+01 ( -0.67429E-01/electron) - V_Coul (planewave) : 0.9187102490E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6787143577E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358036526E+00 - - orbital energies: - 0.7054954E+00 ( 19.198eV) - 0.6090708E+00 ( 16.574eV) - 0.5787733E+00 ( 15.749eV) - 0.5620346E+00 ( 15.294eV) - 0.5566404E+00 ( 15.147eV) - 0.5455567E+00 ( 14.845eV) - 0.5438327E+00 ( 14.799eV) - 0.5436649E+00 ( 14.794eV) - 0.5300119E+00 ( 14.422eV) - 0.5151949E+00 ( 14.019eV) - 0.5067476E+00 ( 13.789eV) - 0.4941689E+00 ( 13.447eV) - 0.4727553E+00 ( 12.864eV) - 0.4662219E+00 ( 12.687eV) - 0.4636910E+00 ( 12.618eV) - 0.4335102E+00 ( 11.797eV) - 0.4249479E+00 ( 11.564eV) - 0.4200751E+00 ( 11.431eV) - 0.4020914E+00 ( 10.942eV) - 0.3913850E+00 ( 10.650eV) - 0.3616499E+00 ( 9.841eV) - 0.3549451E+00 ( 9.659eV) - 0.3394247E+00 ( 9.236eV) - 0.3276184E+00 ( 8.915eV) - 0.3211870E+00 ( 8.740eV) - 0.3188288E+00 ( 8.676eV) - 0.3158387E+00 ( 8.594eV) - 0.2987112E+00 ( 8.128eV) - 0.2733803E+00 ( 7.439eV) - 0.2342823E+00 ( 6.375eV) - 0.2100917E+00 ( 5.717eV) - 0.2039110E+00 ( 5.549eV) - 0.1824972E+00 ( 4.966eV) - 0.1822526E+00 ( 4.959eV) - 0.1693931E+00 ( 4.609eV) - 0.1563372E+00 ( 4.254eV) - -0.5605980E-01 ( -1.525eV) - -0.9232152E-01 ( -2.512eV) - -0.1150573E+00 ( -3.131eV) - -0.1292420E+00 ( -3.517eV) - -0.1359215E+00 ( -3.699eV) - -0.1433746E+00 ( -3.901eV) - -0.1734562E+00 ( -4.720eV) - -0.2273630E+00 ( -6.187eV) - -0.2527189E+00 ( -6.877eV) - -0.2833772E+00 ( -7.711eV) - -0.3096910E+00 ( -8.427eV) - -0.3982223E+00 ( -10.836eV) - - Total PSPW energy : -0.2085063428E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308446E+01 - main loop : 0.128683E+02 - epilogue : 0.387518E-01 - total : 0.159915E+02 - cputime/step: 0.146231E+00 ( 88 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106237E+00 0.120724E-02 - dot products : 0.239399E+01 0.272045E-01 - geodesic : 0.235156E+01 0.267222E-01 - ffm_dgemm : 0.459337E+00 0.521974E-02 - fmf_dgemm : 0.183645E+01 0.208687E-01 - m_diagonalize : 0.448241E-01 0.509365E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311557E+00 0.354042E-02 - local pseudopotentials : 0.699997E-03 0.795451E-05 - non-local pseudopotentials : 0.305166E+01 0.346780E-01 - hartree potentials : 0.124321E-01 0.141274E-03 - ion-ion interaction : 0.118210E+01 0.134329E-01 - structure factors : 0.947790E-01 0.107703E-02 - phase factors : 0.519753E-04 0.590628E-06 - masking and packing : 0.427825E+00 0.486165E-02 - queue fft : 0.408652E+01 0.464377E-01 - queue fft (serial) : 0.222872E+01 0.253264E-01 - queue fft (message passing): 0.154101E+01 0.175114E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:13:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.726 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.729 beta= 97.936 gamma= 88.957 - omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190706 + madelung= 1.64188609 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -111282,84 +121522,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:49:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085160058E+03 -0.30752E-06 0.22342E-04 - 20 -0.2085160064E+03 -0.59951E-08 0.12824E-07 - 30 -0.2085160064E+03 -0.65421E-09 0.32617E-09 + 10 -0.2085142910E+03 -0.38928E-03 0.59346E-01 + 20 -0.2085150110E+03 -0.61897E-05 0.20052E-04 + 30 -0.2085150256E+03 -0.22164E-06 0.39323E-06 + 40 -0.2085150261E+03 -0.72480E-08 0.12286E-07 + 50 -0.2085150261E+03 -0.84762E-09 0.28955E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:01 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:49:50 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085160064E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418988764E+02 ( 0.50396E+00/electron) - hartree energy : 0.4594423725E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5249381740E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021401576E+03 ( -0.96257E+01/ion) + total energy : -0.2085150261E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415220075E+02 ( 0.50317E+00/electron) + hartree energy : 0.4602421477E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250494456E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020250575E+03 ( -0.96202E+01/ion) - kinetic (planewave) : 0.1473941085E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439731731E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247203978E+01 ( -0.67650E-01/electron) - V_Coul (planewave) : 0.9188847450E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787231824E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358829408E+00 + kinetic (planewave) : 0.1474586702E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441986475E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3269261506E+01 ( -0.68110E-01/electron) + V_Coul (planewave) : 0.9204842953E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788698999E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362103719E+00 orbital energies: - 0.7054237E+00 ( 19.196eV) - 0.6090906E+00 ( 16.574eV) - 0.5788062E+00 ( 15.750eV) - 0.5616957E+00 ( 15.285eV) - 0.5557549E+00 ( 15.123eV) - 0.5454759E+00 ( 14.843eV) - 0.5435294E+00 ( 14.790eV) - 0.5433439E+00 ( 14.785eV) - 0.5299483E+00 ( 14.421eV) - 0.5151247E+00 ( 14.017eV) - 0.5067690E+00 ( 13.790eV) - 0.4942556E+00 ( 13.449eV) - 0.4728292E+00 ( 12.866eV) - 0.4661545E+00 ( 12.685eV) - 0.4636515E+00 ( 12.617eV) - 0.4333230E+00 ( 11.791eV) - 0.4245692E+00 ( 11.553eV) - 0.4196236E+00 ( 11.419eV) - 0.4019776E+00 ( 10.938eV) - 0.3913417E+00 ( 10.649eV) - 0.3614740E+00 ( 9.836eV) - 0.3547618E+00 ( 9.654eV) - 0.3394124E+00 ( 9.236eV) - 0.3274657E+00 ( 8.911eV) - 0.3209886E+00 ( 8.735eV) - 0.3187799E+00 ( 8.675eV) - 0.3157537E+00 ( 8.592eV) - 0.2986739E+00 ( 8.127eV) - 0.2731395E+00 ( 7.433eV) - 0.2342133E+00 ( 6.373eV) - 0.2101428E+00 ( 5.718eV) - 0.2038811E+00 ( 5.548eV) - 0.1824920E+00 ( 4.966eV) - 0.1822294E+00 ( 4.959eV) - 0.1693197E+00 ( 4.607eV) - 0.1564187E+00 ( 4.256eV) - -0.5608253E-01 ( -1.526eV) - -0.9241163E-01 ( -2.515eV) - -0.1150562E+00 ( -3.131eV) - -0.1292504E+00 ( -3.517eV) - -0.1359589E+00 ( -3.700eV) - -0.1433367E+00 ( -3.900eV) - -0.1734388E+00 ( -4.720eV) - -0.2273638E+00 ( -6.187eV) - -0.2526981E+00 ( -6.876eV) - -0.2833874E+00 ( -7.711eV) - -0.3097006E+00 ( -8.427eV) - -0.3982058E+00 ( -10.836eV) + 0.7047897E+00 ( 19.178eV) + 0.6110787E+00 ( 16.628eV) + 0.5781442E+00 ( 15.732eV) + 0.5627598E+00 ( 15.314eV) + 0.5567724E+00 ( 15.151eV) + 0.5464812E+00 ( 14.871eV) + 0.5425078E+00 ( 14.763eV) + 0.5421238E+00 ( 14.752eV) + 0.5288956E+00 ( 14.392eV) + 0.5149005E+00 ( 14.011eV) + 0.5055090E+00 ( 13.756eV) + 0.4962415E+00 ( 13.504eV) + 0.4708151E+00 ( 12.812eV) + 0.4644687E+00 ( 12.639eV) + 0.4639991E+00 ( 12.626eV) + 0.4306485E+00 ( 11.719eV) + 0.4252976E+00 ( 11.573eV) + 0.4188324E+00 ( 11.397eV) + 0.4021153E+00 ( 10.942eV) + 0.3886967E+00 ( 10.577eV) + 0.3607897E+00 ( 9.818eV) + 0.3538531E+00 ( 9.629eV) + 0.3408370E+00 ( 9.275eV) + 0.3268008E+00 ( 8.893eV) + 0.3204255E+00 ( 8.719eV) + 0.3200388E+00 ( 8.709eV) + 0.3159687E+00 ( 8.598eV) + 0.2990815E+00 ( 8.138eV) + 0.2732373E+00 ( 7.435eV) + 0.2341546E+00 ( 6.372eV) + 0.2113182E+00 ( 5.750eV) + 0.2033244E+00 ( 5.533eV) + 0.1848634E+00 ( 5.030eV) + 0.1821190E+00 ( 4.956eV) + 0.1660526E+00 ( 4.519eV) + 0.1528864E+00 ( 4.160eV) + -0.5832496E-01 ( -1.587eV) + -0.9360714E-01 ( -2.547eV) + -0.1141122E+00 ( -3.105eV) + -0.1277287E+00 ( -3.476eV) + -0.1367747E+00 ( -3.722eV) + -0.1426944E+00 ( -3.883eV) + -0.1748644E+00 ( -4.758eV) + -0.2279778E+00 ( -6.204eV) + -0.2523624E+00 ( -6.867eV) + -0.2841265E+00 ( -7.732eV) + -0.3129987E+00 ( -8.517eV) + -0.3991564E+00 ( -10.862eV) - Total PSPW energy : -0.2085160064E+03 + Total PSPW energy : -0.2085150261E+03 === Spin Contamination === @@ -111395,41 +121637,317 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307643E+01 - main loop : 0.919757E+01 - epilogue : 0.392959E-01 - total : 0.123133E+02 - cputime/step: 0.148348E+00 ( 62 evalulations, 27 linesearches) + prologue : 0.307789E+01 + main loop : 0.178040E+02 + epilogue : 0.367601E-01 + total : 0.209186E+02 + cputime/step: 0.164852E+00 ( 108 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.750027E-01 0.120972E-02 - dot products : 0.174185E+01 0.280943E-01 - geodesic : 0.172065E+01 0.277524E-01 - ffm_dgemm : 0.325409E+00 0.524854E-02 - fmf_dgemm : 0.127042E+01 0.204906E-01 - m_diagonalize : 0.323565E-01 0.521879E-03 + FFTs : 0.134898E+00 0.124906E-02 + dot products : 0.392539E+01 0.363462E-01 + geodesic : 0.326752E+01 0.302548E-01 + ffm_dgemm : 0.573649E+00 0.531157E-02 + fmf_dgemm : 0.236299E+01 0.218795E-01 + m_diagonalize : 0.557127E-01 0.515858E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219136E+00 0.353446E-02 - local pseudopotentials : 0.545979E-03 0.880611E-05 - non-local pseudopotentials : 0.213991E+01 0.345147E-01 - hartree potentials : 0.846505E-02 0.136533E-03 - ion-ion interaction : 0.886550E+00 0.142992E-01 - structure factors : 0.685203E-01 0.110517E-02 - phase factors : 0.550747E-04 0.888301E-06 - masking and packing : 0.306955E+00 0.495088E-02 - queue fft : 0.286159E+01 0.461547E-01 - queue fft (serial) : 0.156845E+01 0.252975E-01 - queue fft (message passing): 0.106864E+01 0.172362E-01 + exchange correlation : 0.382538E+00 0.354201E-02 + local pseudopotentials : 0.574827E-03 0.532247E-05 + non-local pseudopotentials : 0.480432E+01 0.444845E-01 + hartree potentials : 0.170469E-01 0.157842E-03 + ion-ion interaction : 0.148754E+01 0.137735E-01 + structure factors : 0.129758E+00 0.120146E-02 + phase factors : 0.600815E-04 0.556310E-06 + masking and packing : 0.493807E+00 0.457229E-02 + queue fft : 0.514074E+01 0.475995E-01 + queue fft (serial) : 0.272645E+01 0.252449E-01 + queue fft (message passing): 0.196258E+01 0.181721E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:14:01 2011 <<< -warning: line search wanted E= -208.516045 found E= -208.506343 Backtracked to alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 08:49:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.685 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.970 beta= 97.972 gamma= 88.932 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64165152 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085253460E+03 -0.76352E-05 0.99906E-03 + 20 -0.2085253600E+03 -0.12238E-06 0.44961E-06 + 30 -0.2085253603E+03 -0.43896E-08 0.73231E-08 + 40 -0.2085253603E+03 -0.98642E-09 0.13468E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:50:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085253603E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413299249E+02 ( 0.50277E+00/electron) + hartree energy : 0.4604603297E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5250556419E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019947199E+03 ( -0.96188E+01/ion) + + kinetic (planewave) : 0.1474828603E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442671914E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3286778108E+01 ( -0.68475E-01/electron) + V_Coul (planewave) : 0.9209206594E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788796426E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363674773E+00 + + orbital energies: + 0.7051477E+00 ( 19.188eV) + 0.6116232E+00 ( 16.643eV) + 0.5779620E+00 ( 15.727eV) + 0.5627742E+00 ( 15.314eV) + 0.5564578E+00 ( 15.142eV) + 0.5467006E+00 ( 14.877eV) + 0.5415469E+00 ( 14.736eV) + 0.5410693E+00 ( 14.723eV) + 0.5282008E+00 ( 14.373eV) + 0.5144156E+00 ( 13.998eV) + 0.5053019E+00 ( 13.750eV) + 0.4965076E+00 ( 13.511eV) + 0.4706717E+00 ( 12.808eV) + 0.4645161E+00 ( 12.640eV) + 0.4634250E+00 ( 12.611eV) + 0.4302015E+00 ( 11.706eV) + 0.4252700E+00 ( 11.572eV) + 0.4184504E+00 ( 11.387eV) + 0.4018689E+00 ( 10.935eV) + 0.3876589E+00 ( 10.549eV) + 0.3605869E+00 ( 9.812eV) + 0.3535259E+00 ( 9.620eV) + 0.3409693E+00 ( 9.278eV) + 0.3264805E+00 ( 8.884eV) + 0.3205704E+00 ( 8.723eV) + 0.3199842E+00 ( 8.707eV) + 0.3154378E+00 ( 8.584eV) + 0.2989502E+00 ( 8.135eV) + 0.2730175E+00 ( 7.429eV) + 0.2337972E+00 ( 6.362eV) + 0.2115527E+00 ( 5.757eV) + 0.2030341E+00 ( 5.525eV) + 0.1848634E+00 ( 5.030eV) + 0.1819511E+00 ( 4.951eV) + 0.1656896E+00 ( 4.509eV) + 0.1524461E+00 ( 4.148eV) + -0.5893253E-01 ( -1.604eV) + -0.9380277E-01 ( -2.553eV) + -0.1141618E+00 ( -3.107eV) + -0.1276237E+00 ( -3.473eV) + -0.1368655E+00 ( -3.724eV) + -0.1423525E+00 ( -3.874eV) + -0.1748843E+00 ( -4.759eV) + -0.2281678E+00 ( -6.209eV) + -0.2524963E+00 ( -6.871eV) + -0.2838628E+00 ( -7.724eV) + -0.3137519E+00 ( -8.538eV) + -0.3992287E+00 ( -10.864eV) + + Total PSPW energy : -0.2085253603E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306558E+01 + main loop : 0.120291E+02 + epilogue : 0.374432E-01 + total : 0.151322E+02 + cputime/step: 0.154220E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.972526E-01 0.124683E-02 + dot products : 0.232392E+01 0.297939E-01 + geodesic : 0.224619E+01 0.287973E-01 + ffm_dgemm : 0.397085E+00 0.509084E-02 + fmf_dgemm : 0.165699E+01 0.212435E-01 + m_diagonalize : 0.399268E-01 0.511882E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.276426E+00 0.354392E-02 + local pseudopotentials : 0.574112E-03 0.736041E-05 + non-local pseudopotentials : 0.296643E+01 0.380311E-01 + hartree potentials : 0.119650E-01 0.153398E-03 + ion-ion interaction : 0.119059E+01 0.152639E-01 + structure factors : 0.925789E-01 0.118691E-02 + phase factors : 0.669956E-04 0.858918E-06 + masking and packing : 0.341980E+00 0.438436E-02 + queue fft : 0.354582E+01 0.454592E-01 + queue fft (serial) : 0.196650E+01 0.252116E-01 + queue fft (message passing): 0.128275E+01 0.164456E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:50:05 2011 <<< +warning: line search wanted E= -208.524122 found E= -208.515026 Backtracked to alpha= 0.03 -------- Step 88 @@ -111443,44 +121961,44 @@ warning: line search wanted E= -208.516045 found E= -208.506343 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98677435 5.50659043 3.05263330 - 2 Si 14.0000 4.37424282 6.30684058 6.56951214 - 3 Si 14.0000 1.97778458 10.00438520 3.33547916 - 4 Si 14.0000 3.38323259 1.80904581 6.28666628 + 1 Si 14.0000 0.98285352 5.48020337 3.02831883 + 2 Si 14.0000 4.37151681 6.29581213 6.59605730 + 3 Si 14.0000 1.97097793 10.00302686 3.34422602 + 4 Si 14.0000 3.38339240 1.77298863 6.28015012 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24859352 9.15375882 8.74045583 - 7 Mg 12.0000 4.11242365 2.65967219 0.88168962 - 8 O 8.0000 0.10891170 8.30622973 1.64523988 - 9 O 8.0000 5.25210547 3.50720128 7.97690556 - 10 O 8.0000 3.49271176 7.26136459 3.45328152 - 11 O 8.0000 1.86830541 4.55206642 6.16886392 - 12 O 8.0000 0.60220305 5.82853445 9.56310739 - 13 O 8.0000 4.75881412 5.98489656 0.05903805 - 14 O 8.0000 1.27108796 2.10962784 2.34132787 - 15 O 8.0000 4.08992921 9.70380317 7.28081757 - 16 O 8.0000 4.61063463 11.31480643 3.58140873 - 17 O 8.0000 0.75038255 0.49862457 6.04073671 - 18 O 8.0000 0.12962507 7.71749972 5.62170262 - 19 O 8.0000 5.23139210 4.09593129 4.00044282 - 20 H 1.0000 5.57515959 9.27396291 4.86130880 - 21 H 1.0000 -0.21414242 2.53946810 4.76083664 + 6 Mg 12.0000 1.26090085 9.12975048 8.75713068 + 7 Mg 12.0000 4.09346948 2.64626501 0.86724546 + 8 O 8.0000 0.10198454 8.30391168 1.66241318 + 9 O 8.0000 5.25238580 3.47210382 7.96196296 + 10 O 8.0000 3.44980267 7.25574250 3.49127847 + 11 O 8.0000 1.90456767 4.52027299 6.13309767 + 12 O 8.0000 0.60165999 5.80521360 9.55267839 + 13 O 8.0000 4.75271034 5.97080190 0.07169775 + 14 O 8.0000 1.27241284 2.10157582 2.34192877 + 15 O 8.0000 4.08195750 9.67443968 7.28244736 + 16 O 8.0000 4.60415934 11.31119227 3.58639364 + 17 O 8.0000 0.75021099 0.46482322 6.03798249 + 18 O 8.0000 0.14214603 7.68532389 5.65438058 + 19 O 8.0000 5.21222430 4.09069161 3.96999555 + 20 H 1.0000 5.61403560 9.20349534 4.87153425 + 21 H 1.0000 -0.25966527 2.57252016 4.75284189 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.726 9.622 > - a= 6.721 b= 10.965 c= 9.745 - alpha= 85.729 beta= 97.936 gamma= 88.957 - omega= 709.0 + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.685 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.970 beta= 97.972 gamma= 88.932 + omega= 709.1 reciprocal lattice vectors in a.u. - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -111520,7 +122038,7 @@ warning: line search wanted E= -208.516045 found E= -208.506343 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:01 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:50:05 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -111580,20 +122098,20 @@ warning: line search wanted E= -208.516045 found E= -208.506343 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.726 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.685 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.729 beta= 97.936 gamma= 88.957 - omega= 709.0 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.970 beta= 97.972 gamma= 88.932 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64190706 + madelung= 1.64165152 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -111608,82 +122126,82 @@ warning: line search wanted E= -208.516045 found E= -208.506343 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:50:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085160064E+03 -0.28317E-09 0.25997E-12 + 10 -0.2085253603E+03 -0.45044E-09 0.37166E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:50:06 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085160064E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2418988763E+02 ( 0.50396E+00/electron) - hartree energy : 0.4594423725E+02 ( 0.95717E+00/electron) - exc-corr energy : -0.5249381742E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021401576E+03 ( -0.96257E+01/ion) + total energy : -0.2085253603E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413299307E+02 ( 0.50277E+00/electron) + hartree energy : 0.4604603360E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5250556431E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019947199E+03 ( -0.96188E+01/ion) - kinetic (planewave) : 0.1473941091E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439731733E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247204478E+01 ( -0.67650E-01/electron) - V_Coul (planewave) : 0.9188847449E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787231826E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358829415E+00 + kinetic (planewave) : 0.1474828609E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442671918E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3286778854E+01 ( -0.68475E-01/electron) + V_Coul (planewave) : 0.9209206721E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788796443E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363674740E+00 orbital energies: - 0.7054237E+00 ( 19.196eV) - 0.6090906E+00 ( 16.574eV) - 0.5788062E+00 ( 15.750eV) - 0.5616957E+00 ( 15.285eV) - 0.5557550E+00 ( 15.123eV) - 0.5454759E+00 ( 14.843eV) - 0.5435294E+00 ( 14.790eV) - 0.5433439E+00 ( 14.785eV) - 0.5299483E+00 ( 14.421eV) - 0.5151247E+00 ( 14.017eV) - 0.5067690E+00 ( 13.790eV) - 0.4942556E+00 ( 13.449eV) - 0.4728292E+00 ( 12.866eV) - 0.4661545E+00 ( 12.685eV) - 0.4636515E+00 ( 12.617eV) - 0.4333230E+00 ( 11.791eV) - 0.4245692E+00 ( 11.553eV) - 0.4196236E+00 ( 11.419eV) - 0.4019776E+00 ( 10.938eV) - 0.3913417E+00 ( 10.649eV) - 0.3614740E+00 ( 9.836eV) - 0.3547618E+00 ( 9.654eV) - 0.3394124E+00 ( 9.236eV) - 0.3274657E+00 ( 8.911eV) - 0.3209885E+00 ( 8.735eV) - 0.3187799E+00 ( 8.675eV) - 0.3157537E+00 ( 8.592eV) - 0.2986739E+00 ( 8.127eV) - 0.2731395E+00 ( 7.433eV) - 0.2342133E+00 ( 6.373eV) - 0.2101428E+00 ( 5.718eV) - 0.2038811E+00 ( 5.548eV) - 0.1824920E+00 ( 4.966eV) - 0.1822294E+00 ( 4.959eV) - 0.1693197E+00 ( 4.607eV) - 0.1564187E+00 ( 4.256eV) - -0.5608251E-01 ( -1.526eV) - -0.9241162E-01 ( -2.515eV) - -0.1150562E+00 ( -3.131eV) - -0.1292504E+00 ( -3.517eV) - -0.1359590E+00 ( -3.700eV) - -0.1433367E+00 ( -3.900eV) - -0.1734388E+00 ( -4.720eV) - -0.2273638E+00 ( -6.187eV) - -0.2526981E+00 ( -6.876eV) - -0.2833874E+00 ( -7.711eV) - -0.3097006E+00 ( -8.427eV) - -0.3982058E+00 ( -10.836eV) + 0.7051477E+00 ( 19.188eV) + 0.6116232E+00 ( 16.643eV) + 0.5779620E+00 ( 15.727eV) + 0.5627742E+00 ( 15.314eV) + 0.5564579E+00 ( 15.142eV) + 0.5467006E+00 ( 14.877eV) + 0.5415469E+00 ( 14.736eV) + 0.5410693E+00 ( 14.723eV) + 0.5282008E+00 ( 14.373eV) + 0.5144156E+00 ( 13.998eV) + 0.5053019E+00 ( 13.750eV) + 0.4965076E+00 ( 13.511eV) + 0.4706717E+00 ( 12.808eV) + 0.4645161E+00 ( 12.640eV) + 0.4634250E+00 ( 12.611eV) + 0.4302015E+00 ( 11.706eV) + 0.4252700E+00 ( 11.572eV) + 0.4184505E+00 ( 11.387eV) + 0.4018689E+00 ( 10.935eV) + 0.3876589E+00 ( 10.549eV) + 0.3605869E+00 ( 9.812eV) + 0.3535259E+00 ( 9.620eV) + 0.3409693E+00 ( 9.278eV) + 0.3264805E+00 ( 8.884eV) + 0.3205704E+00 ( 8.723eV) + 0.3199842E+00 ( 8.707eV) + 0.3154378E+00 ( 8.584eV) + 0.2989502E+00 ( 8.135eV) + 0.2730175E+00 ( 7.429eV) + 0.2337972E+00 ( 6.362eV) + 0.2115527E+00 ( 5.757eV) + 0.2030341E+00 ( 5.525eV) + 0.1848634E+00 ( 5.030eV) + 0.1819511E+00 ( 4.951eV) + 0.1656896E+00 ( 4.509eV) + 0.1524461E+00 ( 4.148eV) + -0.5893253E-01 ( -1.604eV) + -0.9380275E-01 ( -2.553eV) + -0.1141618E+00 ( -3.107eV) + -0.1276237E+00 ( -3.473eV) + -0.1368655E+00 ( -3.724eV) + -0.1423525E+00 ( -3.874eV) + -0.1748844E+00 ( -4.759eV) + -0.2281678E+00 ( -6.209eV) + -0.2524963E+00 ( -6.871eV) + -0.2838628E+00 ( -7.724eV) + -0.3137519E+00 ( -8.538eV) + -0.3992287E+00 ( -10.864eV) - Total PSPW energy : -0.2085160064E+03 + Total PSPW energy : -0.2085253603E+03 === Spin Contamination === @@ -111719,32 +122237,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00240 0.00176 0.00041 ) - 2 Si ( 0.00240 -0.00176 -0.00041 ) - 3 Si ( 0.00243 -0.00542 -0.00013 ) - 4 Si ( -0.00243 0.00542 0.00013 ) + 1 Si ( -0.00347 0.00173 0.00636 ) + 2 Si ( 0.00347 -0.00173 -0.00636 ) + 3 Si ( 0.00234 -0.00549 -0.00036 ) + 4 Si ( -0.00234 0.00549 0.00036 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00110 -0.00367 -0.00457 ) - 7 Mg ( 0.00110 0.00367 0.00457 ) - 8 O ( 0.00151 -0.00190 0.00319 ) - 9 O ( -0.00151 0.00190 -0.00319 ) - 10 O ( -0.00067 0.00532 -0.00582 ) - 11 O ( 0.00067 -0.00532 0.00582 ) - 12 O ( -0.00249 0.00789 -0.00501 ) - 13 O ( 0.00249 -0.00789 0.00501 ) - 14 O ( -0.00077 0.00837 0.00042 ) - 15 O ( 0.00077 -0.00837 -0.00042 ) - 16 O ( -0.00384 0.00233 0.00136 ) - 17 O ( 0.00384 -0.00233 -0.00136 ) - 18 O ( 0.00392 -0.00398 0.00640 ) - 19 O ( -0.00392 0.00398 -0.00640 ) - 20 H ( 0.00040 0.00028 0.00048 ) - 21 H ( -0.00040 -0.00028 -0.00048 ) + 6 Mg ( -0.00344 -0.00237 -0.00155 ) + 7 Mg ( 0.00344 0.00237 0.00155 ) + 8 O ( -0.00234 0.00487 -0.00631 ) + 9 O ( 0.00234 -0.00487 0.00631 ) + 10 O ( 0.00638 0.00542 -0.01131 ) + 11 O ( -0.00638 -0.00542 0.01131 ) + 12 O ( -0.00180 -0.00638 -0.00313 ) + 13 O ( 0.00180 0.00638 0.00313 ) + 14 O ( -0.00315 0.00196 -0.00072 ) + 15 O ( 0.00315 -0.00196 0.00072 ) + 16 O ( 0.00059 -0.00839 -0.00330 ) + 17 O ( -0.00059 0.00839 0.00330 ) + 18 O ( -0.00741 -0.00162 -0.00579 ) + 19 O ( 0.00741 0.00162 0.00579 ) + 20 H ( -0.00184 0.00193 0.00111 ) + 21 H ( 0.00184 -0.00193 -0.00111 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.289014E-01 - |F|/nion = 0.137626E-02 - max|Fatom|= 0.967189E-02 ( 0.497eV/Angstrom) + |F| = 0.354167E-01 + |F|/nion = 0.168651E-02 + max|Fatom|= 0.140704E-01 ( 0.724eV/Angstrom) pseudopotential is not correctly formatted: @@ -111771,23 +122289,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00042 -0.00740 0.00694 ) - ( -0.01442 0.00851 -0.01531 ) - ( 0.01027 -0.01366 0.00165 ) + S = ( -0.00562 -0.00677 0.00979 ) + ( -0.01382 0.00451 -0.01806 ) + ( 0.01408 -0.01603 0.00029 ) =================================================== - |S| = 0.30207E-01 - pressure = 0.353E-02 au - = 0.104E+01 Mbar - = 0.104E+03 GPa - = 0.102E+07 atm + |S| = 0.34145E-01 + pressure = -.272E-03 au + = -.799E-01 Mbar + = -.799E+01 GPa + = -.789E+05 atm - dE/da = 0.00016 - dE/db = 0.00851 - dE/dc = -0.00048 - dE/dalpha = 0.15125 - dE/dbeta = -0.06922 - dE/dgamma = 0.10232 + dE/da = -0.00588 + dE/db = 0.00451 + dE/dc = -0.00235 + dE/dalpha = 0.17750 + dE/dbeta = -0.09488 + dE/dgamma = 0.09915 output psi filename:/scratch/talc2/talc2.movecs @@ -111796,51 +122314,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224772E+00 - main loop : 0.550837E+01 - epilogue : 0.362809E-01 - total : 0.576942E+01 - cputime/step: 0.137709E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224154E+00 + main loop : 0.558578E+01 + epilogue : 0.380881E-01 + total : 0.584803E+01 + cputime/step: 0.139645E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.352244E-01 0.880611E-02 - dot products : 0.307252E+00 0.768130E-01 - geodesic : 0.438809E-01 0.109702E-01 - ffm_dgemm : 0.145521E-01 0.363803E-02 - fmf_dgemm : 0.414646E-01 0.103661E-01 - m_diagonalize : 0.248790E-02 0.621974E-03 + FFTs : 0.337102E-01 0.842756E-02 + dot products : 0.342386E+00 0.855964E-01 + geodesic : 0.465891E-01 0.116473E-01 + ffm_dgemm : 0.137820E-01 0.344551E-02 + fmf_dgemm : 0.421700E-01 0.105425E-01 + m_diagonalize : 0.241375E-02 0.603437E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141892E-01 0.354731E-02 - local pseudopotentials : 0.512195E-02 0.128049E-02 - non-local pseudopotentials : 0.489080E+00 0.122270E+00 - hartree potentials : 0.585794E-03 0.146449E-03 - ion-ion interaction : 0.124140E+01 0.310350E+00 - structure factors : 0.319130E-01 0.797826E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.503383E-01 0.125846E-01 - queue fft : 0.195579E+00 0.488948E-01 - queue fft (serial) : 0.103825E+00 0.259562E-01 - queue fft (message passing): 0.773211E-01 0.193303E-01 + exchange correlation : 0.141654E-01 0.354135E-02 + local pseudopotentials : 0.429893E-02 0.107473E-02 + non-local pseudopotentials : 0.558701E+00 0.139675E+00 + hartree potentials : 0.684977E-03 0.171244E-03 + ion-ion interaction : 0.125027E+01 0.312568E+00 + structure factors : 0.315971E-01 0.789928E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.451016E-01 0.112754E-01 + queue fft : 0.188014E+00 0.470034E-01 + queue fft (serial) : 0.100807E+00 0.252017E-01 + queue fft (message passing): 0.705948E-01 0.176487E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:14:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:50:11 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 88 -208.51600639 -3.8D-05 0.15125 0.04159 0.00003 0.00012 4999.3 +@ 88 -208.52536028 -2.0D-03 0.17750 0.04907 0.00015 0.00091 6115.5 ok ok - Forcing step in negative mode 1 eval=-2.6D+01 grad= 9.9D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-9.7D+00 grad= 1.4D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-9.9D-01 grad=-1.3D-03 step= 9.0D-03 - Restricting overall step due to large component. alpha= 0.45 - Restricting overall step due to uphill motion. alpha= 0.41 + Forcing step in negative mode 1 eval=-7.9D+01 grad= 2.6D-02 step=-9.0D-03 **************************************************** * * * NWPW PSPW Calculation * @@ -111856,7 +122370,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:50:11 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -111886,7 +122400,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99893186996140 47.99999999999999 1.0681300385968484E-003 + 47.99932069575003 48.00000000000000 6.7930424997086902E-004 number of processors used: 1 processor grid : 1 x 1 @@ -111943,302 +122457,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.162 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.387 1.107 9.582 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.014 0.573 -0.068 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.724 b= 10.961 c= 9.745 - alpha= 83.479 beta= 98.022 gamma= 88.619 - omega= 706.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1613 waves 1613 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1613 waves 1613 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64454331 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084639190E+03 -0.29119E-03 0.16313E-01 - 20 -0.2084644223E+03 -0.43158E-05 0.13868E-04 - 30 -0.2084644325E+03 -0.19537E-06 0.31956E-06 - 40 -0.2084644331E+03 -0.12632E-07 0.12938E-07 - 50 -0.2084644331E+03 -0.94472E-09 0.84127E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084644331E+03 ( -0.99269E+01/ion) - total orbital energy: 0.2438557558E+02 ( 0.50803E+00/electron) - hartree energy : 0.4576441258E+02 ( 0.95343E+00/electron) - exc-corr energy : -0.5253624878E+02 ( -0.10945E+01/electron) - ion-ion energy : -0.2024746220E+03 ( -0.96416E+01/ion) - - kinetic (planewave) : 0.1475458746E+03 ( 0.30739E+01/electron) - V_local (planewave) : -0.1435063455E+03 ( -0.29897E+01/electron) - V_nl (planewave) : -0.3257504031E+01 ( -0.67865E-01/electron) - V_Coul (planewave) : 0.9152882516E+02 ( 0.19069E+01/electron) - V_xc. (planewave) : -0.6792527467E+02 ( -0.14151E+01/electron) - Virial Coefficient : -0.8347254666E+00 - - orbital energies: - 0.7044675E+00 ( 19.170eV) - 0.6132538E+00 ( 16.688eV) - 0.5803835E+00 ( 15.793eV) - 0.5684340E+00 ( 15.468eV) - 0.5650127E+00 ( 15.375eV) - 0.5509323E+00 ( 14.992eV) - 0.5493261E+00 ( 14.948eV) - 0.5451924E+00 ( 14.836eV) - 0.5340566E+00 ( 14.533eV) - 0.5194901E+00 ( 14.136eV) - 0.5076096E+00 ( 13.813eV) - 0.4925484E+00 ( 13.403eV) - 0.4723213E+00 ( 12.853eV) - 0.4664172E+00 ( 12.692eV) - 0.4653053E+00 ( 12.662eV) - 0.4355772E+00 ( 11.853eV) - 0.4275820E+00 ( 11.635eV) - 0.4259613E+00 ( 11.591eV) - 0.4030347E+00 ( 10.967eV) - 0.3941821E+00 ( 10.726eV) - 0.3635894E+00 ( 9.894eV) - 0.3546894E+00 ( 9.652eV) - 0.3404281E+00 ( 9.264eV) - 0.3326900E+00 ( 9.053eV) - 0.3192181E+00 ( 8.686eV) - 0.3191129E+00 ( 8.684eV) - 0.3186839E+00 ( 8.672eV) - 0.2968258E+00 ( 8.077eV) - 0.2749234E+00 ( 7.481eV) - 0.2370487E+00 ( 6.450eV) - 0.2105573E+00 ( 5.730eV) - 0.2058894E+00 ( 5.603eV) - 0.1853886E+00 ( 5.045eV) - 0.1848085E+00 ( 5.029eV) - 0.1695201E+00 ( 4.613eV) - 0.1566985E+00 ( 4.264eV) - -0.5455389E-01 ( -1.484eV) - -0.8604226E-01 ( -2.341eV) - -0.1113813E+00 ( -3.031eV) - -0.1269765E+00 ( -3.455eV) - -0.1348099E+00 ( -3.668eV) - -0.1454972E+00 ( -3.959eV) - -0.1730753E+00 ( -4.710eV) - -0.2252457E+00 ( -6.129eV) - -0.2527551E+00 ( -6.878eV) - -0.2830910E+00 ( -7.703eV) - -0.3070082E+00 ( -8.354eV) - -0.3979364E+00 ( -10.828eV) - - Total PSPW energy : -0.2084644331E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308398E+01 - main loop : 0.167121E+02 - epilogue : 0.360579E-01 - total : 0.198322E+02 - cputime/step: 0.149216E+00 ( 112 evalulations, 50 linesearches) - - -Time spent doing total step - FFTs : 0.136039E+00 0.121463E-02 - dot products : 0.315717E+01 0.281890E-01 - geodesic : 0.332631E+01 0.296992E-01 - ffm_dgemm : 0.606286E+00 0.541326E-02 - fmf_dgemm : 0.242375E+01 0.216407E-01 - m_diagonalize : 0.580480E-01 0.518286E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.396471E+00 0.353992E-02 - local pseudopotentials : 0.568151E-03 0.507278E-05 - non-local pseudopotentials : 0.383515E+01 0.342424E-01 - hartree potentials : 0.155253E-01 0.138619E-03 - ion-ion interaction : 0.147745E+01 0.131915E-01 - structure factors : 0.117655E+00 0.105049E-02 - phase factors : 0.629425E-04 0.561987E-06 - masking and packing : 0.553238E+00 0.493963E-02 - queue fft : 0.525206E+01 0.468934E-01 - queue fft (serial) : 0.285322E+01 0.254752E-01 - queue fft (message passing): 0.199790E+01 0.178384E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:14:26 2011 <<< - Line search: - step= 0.41 grad=-1.7D-02 hess= 3.5D-01 energy= -208.464433 mode=bracket - new step= 0.02 predicted energy= -208.516206 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99933362720046 48.00000000000000 6.6637279954306905E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.360 0.748 9.620 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.597 beta= 97.941 gamma= 88.938 - omega= 708.9 + lattice: a1=< 6.726 0.175 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.434 0.901 9.596 > + reciprocal: b1=< 0.934 0.000 0.140 > + b2=< -0.015 0.573 -0.056 > + b3=< 0.000 0.000 0.655 > + lattice: a= 6.729 b= 10.962 c= 9.745 + alpha= 84.693 beta= 98.321 gamma= 88.513 + omega= 707.6 density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64203732 + madelung= 1.64382805 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -112253,86 +122485,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:50:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085001796E+03 -0.25959E-03 0.14835E-01 - 20 -0.2085006296E+03 -0.38225E-05 0.12355E-04 - 30 -0.2085006381E+03 -0.14766E-06 0.25707E-06 - 40 -0.2085006385E+03 -0.10031E-07 0.95681E-08 - 50 -0.2085006386E+03 -0.63920E-09 0.56822E-09 + 10 -0.2084992362E+03 -0.38920E-03 0.56876E-01 + 20 -0.2084999324E+03 -0.56374E-05 0.18029E-04 + 30 -0.2084999456E+03 -0.21380E-06 0.33051E-06 + 40 -0.2084999462E+03 -0.73784E-08 0.15448E-07 + 50 -0.2084999462E+03 -0.87488E-09 0.24230E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:50:30 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085006386E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420051192E+02 ( 0.50418E+00/electron) - hartree energy : 0.4592182731E+02 ( 0.95670E+00/electron) - exc-corr energy : -0.5249305366E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021573901E+03 ( -0.96265E+01/ion) + total energy : -0.2084999462E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2425522214E+02 ( 0.50532E+00/electron) + hartree energy : 0.4555484688E+02 ( 0.94906E+00/electron) + exc-corr energy : -0.5251209129E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2025826327E+03 ( -0.96468E+01/ion) - kinetic (planewave) : 0.1473670882E+03 ( 0.30701E+01/electron) - V_local (planewave) : -0.1439087254E+03 ( -0.29981E+01/electron) - V_nl (planewave) : -0.3230384905E+01 ( -0.67300E-01/electron) - V_Coul (planewave) : 0.9184365461E+02 ( 0.19134E+01/electron) - V_xc. (planewave) : -0.6787112062E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357807553E+00 + kinetic (planewave) : 0.1474707071E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1431592858E+03 ( -0.29825E+01/electron) + V_nl (planewave) : -0.3271490425E+01 ( -0.68156E-01/electron) + V_Coul (planewave) : 0.9110969375E+02 ( 0.18981E+01/electron) + V_xc. (planewave) : -0.6789440254E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8355251520E+00 orbital energies: - 0.7053258E+00 ( 19.193eV) - 0.6090077E+00 ( 16.572eV) - 0.5786294E+00 ( 15.745eV) - 0.5622171E+00 ( 15.299eV) - 0.5572342E+00 ( 15.163eV) - 0.5456072E+00 ( 14.847eV) - 0.5439927E+00 ( 14.803eV) - 0.5438951E+00 ( 14.800eV) - 0.5299642E+00 ( 14.421eV) - 0.5152639E+00 ( 14.021eV) - 0.5067918E+00 ( 13.791eV) - 0.4940546E+00 ( 13.444eV) - 0.4725971E+00 ( 12.860eV) - 0.4664269E+00 ( 12.692eV) - 0.4636220E+00 ( 12.616eV) - 0.4335829E+00 ( 11.798eV) - 0.4250451E+00 ( 11.566eV) - 0.4204895E+00 ( 11.442eV) - 0.4019390E+00 ( 10.937eV) - 0.3913923E+00 ( 10.650eV) - 0.3616663E+00 ( 9.842eV) - 0.3549046E+00 ( 9.658eV) - 0.3393874E+00 ( 9.235eV) - 0.3277879E+00 ( 8.920eV) - 0.3210082E+00 ( 8.735eV) - 0.3187955E+00 ( 8.675eV) - 0.3158735E+00 ( 8.595eV) - 0.2985867E+00 ( 8.125eV) - 0.2734451E+00 ( 7.441eV) - 0.2343375E+00 ( 6.377eV) - 0.2100900E+00 ( 5.717eV) - 0.2039286E+00 ( 5.549eV) - 0.1825098E+00 ( 4.966eV) - 0.1822933E+00 ( 4.960eV) - 0.1693449E+00 ( 4.608eV) - 0.1564046E+00 ( 4.256eV) - -0.5605061E-01 ( -1.525eV) - -0.9223338E-01 ( -2.510eV) - -0.1149857E+00 ( -3.129eV) - -0.1292795E+00 ( -3.518eV) - -0.1360113E+00 ( -3.701eV) - -0.1435932E+00 ( -3.907eV) - -0.1735671E+00 ( -4.723eV) - -0.2273636E+00 ( -6.187eV) - -0.2527862E+00 ( -6.879eV) - -0.2834630E+00 ( -7.713eV) - -0.3095984E+00 ( -8.425eV) - -0.3982543E+00 ( -10.837eV) + 0.7061559E+00 ( 19.216eV) + 0.6097003E+00 ( 16.591eV) + 0.5806898E+00 ( 15.801eV) + 0.5643045E+00 ( 15.356eV) + 0.5585968E+00 ( 15.200eV) + 0.5470938E+00 ( 14.887eV) + 0.5456054E+00 ( 14.847eV) + 0.5431269E+00 ( 14.779eV) + 0.5318814E+00 ( 14.473eV) + 0.5190785E+00 ( 14.125eV) + 0.5079168E+00 ( 13.821eV) + 0.4952578E+00 ( 13.477eV) + 0.4692438E+00 ( 12.769eV) + 0.4661080E+00 ( 12.684eV) + 0.4641622E+00 ( 12.631eV) + 0.4333959E+00 ( 11.793eV) + 0.4245701E+00 ( 11.553eV) + 0.4233469E+00 ( 11.520eV) + 0.4019691E+00 ( 10.938eV) + 0.3898746E+00 ( 10.609eV) + 0.3618048E+00 ( 9.845eV) + 0.3557220E+00 ( 9.680eV) + 0.3395910E+00 ( 9.241eV) + 0.3302750E+00 ( 8.987eV) + 0.3203751E+00 ( 8.718eV) + 0.3186400E+00 ( 8.671eV) + 0.3160991E+00 ( 8.602eV) + 0.2998828E+00 ( 8.160eV) + 0.2743083E+00 ( 7.464eV) + 0.2357666E+00 ( 6.416eV) + 0.2091886E+00 ( 5.692eV) + 0.2044306E+00 ( 5.563eV) + 0.1847341E+00 ( 5.027eV) + 0.1843591E+00 ( 5.017eV) + 0.1663258E+00 ( 4.526eV) + 0.1550774E+00 ( 4.220eV) + -0.5718176E-01 ( -1.556eV) + -0.9042593E-01 ( -2.461eV) + -0.1128386E+00 ( -3.071eV) + -0.1250768E+00 ( -3.404eV) + -0.1349538E+00 ( -3.672eV) + -0.1464066E+00 ( -3.984eV) + -0.1733700E+00 ( -4.718eV) + -0.2276532E+00 ( -6.195eV) + -0.2503494E+00 ( -6.812eV) + -0.2858870E+00 ( -7.779eV) + -0.3084826E+00 ( -8.394eV) + -0.3984222E+00 ( -10.842eV) - Total PSPW energy : -0.2085006386E+03 + Total PSPW energy : -0.2084999462E+03 === Spin Contamination === @@ -112368,40 +122600,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309129E+01 - main loop : 0.165797E+02 - epilogue : 0.354071E-01 - total : 0.197064E+02 - cputime/step: 0.149366E+00 ( 111 evalulations, 49 linesearches) + prologue : 0.308036E+01 + main loop : 0.165966E+02 + epilogue : 0.367250E-01 + total : 0.197136E+02 + cputime/step: 0.159582E+00 ( 104 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.137233E+00 0.123634E-02 - dot products : 0.299852E+01 0.270137E-01 - geodesic : 0.334086E+01 0.300978E-01 - ffm_dgemm : 0.609803E+00 0.549372E-02 - fmf_dgemm : 0.247208E+01 0.222710E-01 - m_diagonalize : 0.576255E-01 0.519149E-03 + FFTs : 0.128662E+00 0.123714E-02 + dot products : 0.323808E+01 0.311354E-01 + geodesic : 0.326405E+01 0.313851E-01 + ffm_dgemm : 0.541838E+00 0.520998E-02 + fmf_dgemm : 0.243787E+01 0.234411E-01 + m_diagonalize : 0.538852E-01 0.518127E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.393552E+00 0.354551E-02 - local pseudopotentials : 0.617027E-03 0.555880E-05 - non-local pseudopotentials : 0.362075E+01 0.326193E-01 - hartree potentials : 0.144241E-01 0.129947E-03 - ion-ion interaction : 0.147764E+01 0.133121E-01 - structure factors : 0.113230E+00 0.102009E-02 - phase factors : 0.569820E-04 0.513352E-06 - masking and packing : 0.605990E+00 0.545937E-02 - queue fft : 0.540513E+01 0.486949E-01 - queue fft (serial) : 0.292233E+01 0.263273E-01 - queue fft (message passing): 0.209000E+01 0.188288E-01 + exchange correlation : 0.367524E+00 0.353389E-02 + local pseudopotentials : 0.579834E-03 0.557533E-05 + non-local pseudopotentials : 0.417857E+01 0.401785E-01 + hartree potentials : 0.163114E-01 0.156840E-03 + ion-ion interaction : 0.148186E+01 0.142487E-01 + structure factors : 0.122945E+00 0.118216E-02 + phase factors : 0.729561E-04 0.701501E-06 + masking and packing : 0.451767E+00 0.434391E-02 + queue fft : 0.483188E+01 0.464604E-01 + queue fft (serial) : 0.262464E+01 0.252369E-01 + queue fft (message passing): 0.179592E+01 0.172685E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:14:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:50:31 2011 <<< + Line search: + step= 1.00 grad=-8.3D-03 hess= 3.4D-02 energy= -208.499946 mode=bracket + new step= 0.12 predicted energy= -208.525875 **************************************************** * * * NWPW PSPW Calculation * @@ -112417,7 +122652,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:50:31 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -112446,6 +122681,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99961286086078 48.00000000000001 3.8713913922094889E-004 number of processors used: 1 processor grid : 1 x 1 @@ -112502,20 +122739,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.123 0.000 > + lattice: a1=< 6.720 0.131 0.000 > a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.731 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.045 > + a3=< -1.373 0.712 9.621 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > b3=< 0.000 0.000 0.653 > lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.696 beta= 97.937 gamma= 88.952 - omega= 709.0 + alpha= 85.812 beta= 98.015 gamma= 88.880 + omega= 708.9 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64193934 + madelung= 1.64190298 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -112530,84 +122767,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:50:34 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085063373E+03 -0.72834E-06 0.40414E-04 - 20 -0.2085063386E+03 -0.11278E-07 0.35608E-07 - 30 -0.2085063386E+03 -0.99152E-09 0.62524E-09 + 10 -0.2085143460E+03 -0.30164E-03 0.43762E-01 + 20 -0.2085148871E+03 -0.43815E-05 0.13555E-04 + 30 -0.2085148971E+03 -0.15578E-06 0.24663E-06 + 40 -0.2085148975E+03 -0.52672E-08 0.11012E-07 + 50 -0.2085148975E+03 -0.95586E-09 0.15204E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:50:50 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085063386E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419352468E+02 ( 0.50403E+00/electron) - hartree energy : 0.4593342658E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249245722E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021444385E+03 ( -0.96259E+01/ion) + total energy : -0.2085148975E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414658298E+02 ( 0.50305E+00/electron) + hartree energy : 0.4597744825E+02 ( 0.95786E+00/electron) + exc-corr energy : -0.5250416425E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020657328E+03 ( -0.96222E+01/ion) - kinetic (planewave) : 0.1473734133E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1439404121E+03 ( -0.29988E+01/electron) - V_nl (planewave) : -0.3235870614E+01 ( -0.67414E-01/electron) - V_Coul (planewave) : 0.9186685316E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787045903E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358352152E+00 + kinetic (planewave) : 0.1474540985E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441078093E+03 ( -0.30022E+01/electron) + V_nl (planewave) : -0.3268737875E+01 ( -0.68099E-01/electron) + V_Coul (planewave) : 0.9195489649E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6788586479E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362433921E+00 orbital energies: - 0.7054130E+00 ( 19.195eV) - 0.6090134E+00 ( 16.572eV) - 0.5786799E+00 ( 15.747eV) - 0.5619481E+00 ( 15.292eV) - 0.5565654E+00 ( 15.145eV) - 0.5455137E+00 ( 14.844eV) - 0.5437571E+00 ( 14.796eV) - 0.5436305E+00 ( 14.793eV) - 0.5299391E+00 ( 14.420eV) - 0.5151240E+00 ( 14.017eV) - 0.5066914E+00 ( 13.788eV) - 0.4941215E+00 ( 13.446eV) - 0.4726782E+00 ( 12.862eV) - 0.4661570E+00 ( 12.685eV) - 0.4636421E+00 ( 12.616eV) - 0.4334424E+00 ( 11.795eV) - 0.4249238E+00 ( 11.563eV) - 0.4200186E+00 ( 11.429eV) - 0.4020200E+00 ( 10.940eV) - 0.3913442E+00 ( 10.649eV) - 0.3615902E+00 ( 9.839eV) - 0.3548989E+00 ( 9.657eV) - 0.3393706E+00 ( 9.235eV) - 0.3275744E+00 ( 8.914eV) - 0.3211304E+00 ( 8.738eV) - 0.3187771E+00 ( 8.674eV) - 0.3157736E+00 ( 8.593eV) - 0.2986306E+00 ( 8.126eV) - 0.2733269E+00 ( 7.438eV) - 0.2342341E+00 ( 6.374eV) - 0.2100870E+00 ( 5.717eV) - 0.2038575E+00 ( 5.547eV) - 0.1824667E+00 ( 4.965eV) - 0.1822182E+00 ( 4.958eV) - 0.1693560E+00 ( 4.608eV) - 0.1563009E+00 ( 4.253eV) - -0.5614558E-01 ( -1.528eV) - -0.9238937E-01 ( -2.514eV) - -0.1151018E+00 ( -3.132eV) - -0.1293088E+00 ( -3.519eV) - -0.1360149E+00 ( -3.701eV) - -0.1434344E+00 ( -3.903eV) - -0.1735026E+00 ( -4.721eV) - -0.2273883E+00 ( -6.188eV) - -0.2527588E+00 ( -6.878eV) - -0.2834062E+00 ( -7.712eV) - -0.3097570E+00 ( -8.429eV) - -0.3982466E+00 ( -10.837eV) + 0.7052591E+00 ( 19.191eV) + 0.6112642E+00 ( 16.633eV) + 0.5781263E+00 ( 15.732eV) + 0.5627042E+00 ( 15.312eV) + 0.5562932E+00 ( 15.138eV) + 0.5466632E+00 ( 14.876eV) + 0.5421995E+00 ( 14.754eV) + 0.5417103E+00 ( 14.741eV) + 0.5287198E+00 ( 14.387eV) + 0.5149621E+00 ( 14.013eV) + 0.5056743E+00 ( 13.760eV) + 0.4964520E+00 ( 13.509eV) + 0.4707652E+00 ( 12.810eV) + 0.4644310E+00 ( 12.638eV) + 0.4639024E+00 ( 12.624eV) + 0.4305635E+00 ( 11.716eV) + 0.4250836E+00 ( 11.567eV) + 0.4190131E+00 ( 11.402eV) + 0.4018871E+00 ( 10.936eV) + 0.3883094E+00 ( 10.567eV) + 0.3607641E+00 ( 9.817eV) + 0.3539725E+00 ( 9.632eV) + 0.3407478E+00 ( 9.272eV) + 0.3268731E+00 ( 8.895eV) + 0.3203545E+00 ( 8.717eV) + 0.3199962E+00 ( 8.708eV) + 0.3156209E+00 ( 8.589eV) + 0.2991056E+00 ( 8.139eV) + 0.2730787E+00 ( 7.431eV) + 0.2339930E+00 ( 6.367eV) + 0.2112924E+00 ( 5.750eV) + 0.2031497E+00 ( 5.528eV) + 0.1848608E+00 ( 5.030eV) + 0.1822631E+00 ( 4.960eV) + 0.1658666E+00 ( 4.513eV) + 0.1527263E+00 ( 4.156eV) + -0.5888295E-01 ( -1.602eV) + -0.9346818E-01 ( -2.543eV) + -0.1141290E+00 ( -3.106eV) + -0.1273393E+00 ( -3.465eV) + -0.1367369E+00 ( -3.721eV) + -0.1429195E+00 ( -3.889eV) + -0.1748101E+00 ( -4.757eV) + -0.2281815E+00 ( -6.209eV) + -0.2522596E+00 ( -6.864eV) + -0.2842050E+00 ( -7.734eV) + -0.3132251E+00 ( -8.523eV) + -0.3992001E+00 ( -10.863eV) - Total PSPW energy : -0.2085063386E+03 + Total PSPW energy : -0.2085148975E+03 === Spin Contamination === @@ -112643,40 +122882,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307164E+01 - main loop : 0.906027E+01 - epilogue : 0.369079E-01 - total : 0.121688E+02 - cputime/step: 0.148529E+00 ( 61 evalulations, 27 linesearches) + prologue : 0.306173E+01 + main loop : 0.161812E+02 + epilogue : 0.441251E-01 + total : 0.192871E+02 + cputime/step: 0.158640E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.734994E-01 0.120491E-02 - dot products : 0.167318E+01 0.274291E-01 - geodesic : 0.158665E+01 0.260107E-01 - ffm_dgemm : 0.322683E+00 0.528989E-02 - fmf_dgemm : 0.128526E+01 0.210698E-01 - m_diagonalize : 0.313993E-01 0.514742E-03 + FFTs : 0.125679E+00 0.123214E-02 + dot products : 0.327504E+01 0.321082E-01 + geodesic : 0.301867E+01 0.295948E-01 + ffm_dgemm : 0.536013E+00 0.525503E-02 + fmf_dgemm : 0.221670E+01 0.217323E-01 + m_diagonalize : 0.539248E-01 0.528674E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.216247E+00 0.354503E-02 - local pseudopotentials : 0.639915E-03 0.104904E-04 - non-local pseudopotentials : 0.219952E+01 0.360577E-01 - hartree potentials : 0.895786E-02 0.146850E-03 - ion-ion interaction : 0.885976E+00 0.145242E-01 - structure factors : 0.696046E-01 0.114106E-02 - phase factors : 0.519753E-04 0.852053E-06 - masking and packing : 0.294718E+00 0.483145E-02 - queue fft : 0.281087E+01 0.460798E-01 - queue fft (serial) : 0.153988E+01 0.252440E-01 - queue fft (message passing): 0.105011E+01 0.172149E-01 + exchange correlation : 0.359827E+00 0.352771E-02 + local pseudopotentials : 0.580072E-03 0.568698E-05 + non-local pseudopotentials : 0.410105E+01 0.402064E-01 + hartree potentials : 0.161331E-01 0.158167E-03 + ion-ion interaction : 0.147942E+01 0.145041E-01 + structure factors : 0.121850E+00 0.119461E-02 + phase factors : 0.648499E-04 0.635783E-06 + masking and packing : 0.449675E+00 0.440858E-02 + queue fft : 0.472634E+01 0.463367E-01 + queue fft (serial) : 0.255242E+01 0.250237E-01 + queue fft (message passing): 0.176023E+01 0.172571E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:14:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:50:50 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -112692,7 +122931,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:50:50 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -112777,295 +123016,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.358 0.720 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.762 beta= 97.935 gamma= 88.962 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64187497 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177227E+03 -0.59075E-06 0.29746E-04 - 20 -0.2085177238E+03 -0.10915E-07 0.29994E-07 - 30 -0.2085177238E+03 -0.77631E-09 0.66367E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177238E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418769227E+02 ( 0.50391E+00/electron) - hartree energy : 0.4594800617E+02 ( 0.95725E+00/electron) - exc-corr energy : -0.5249364982E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021358948E+03 ( -0.96255E+01/ion) - - kinetic (planewave) : 0.1473971183E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439831299E+03 ( -0.29996E+01/electron) - V_nl (planewave) : -0.3250173714E+01 ( -0.67712E-01/electron) - V_Coul (planewave) : 0.9189601234E+02 ( 0.19145E+01/electron) - V_xc. (planewave) : -0.6787213473E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359011862E+00 - - orbital energies: - 0.7054589E+00 ( 19.197eV) - 0.6090252E+00 ( 16.573eV) - 0.5787896E+00 ( 15.750eV) - 0.5616684E+00 ( 15.284eV) - 0.5557431E+00 ( 15.123eV) - 0.5453905E+00 ( 14.841eV) - 0.5434980E+00 ( 14.789eV) - 0.5432642E+00 ( 14.783eV) - 0.5299206E+00 ( 14.420eV) - 0.5150354E+00 ( 14.015eV) - 0.5067541E+00 ( 13.790eV) - 0.4942673E+00 ( 13.450eV) - 0.4726848E+00 ( 12.863eV) - 0.4661565E+00 ( 12.685eV) - 0.4636372E+00 ( 12.616eV) - 0.4333063E+00 ( 11.791eV) - 0.4245339E+00 ( 11.552eV) - 0.4195402E+00 ( 11.416eV) - 0.4019625E+00 ( 10.938eV) - 0.3912895E+00 ( 10.648eV) - 0.3614864E+00 ( 9.837eV) - 0.3548148E+00 ( 9.655eV) - 0.3393937E+00 ( 9.235eV) - 0.3274119E+00 ( 8.909eV) - 0.3209842E+00 ( 8.734eV) - 0.3187737E+00 ( 8.674eV) - 0.3157270E+00 ( 8.591eV) - 0.2987010E+00 ( 8.128eV) - 0.2731278E+00 ( 7.432eV) - 0.2341807E+00 ( 6.372eV) - 0.2101190E+00 ( 5.718eV) - 0.2038624E+00 ( 5.547eV) - 0.1824147E+00 ( 4.964eV) - 0.1821910E+00 ( 4.958eV) - 0.1693028E+00 ( 4.607eV) - 0.1563749E+00 ( 4.255eV) - -0.5608207E-01 ( -1.526eV) - -0.9248308E-01 ( -2.517eV) - -0.1150837E+00 ( -3.132eV) - -0.1292662E+00 ( -3.518eV) - -0.1359585E+00 ( -3.700eV) - -0.1432886E+00 ( -3.899eV) - -0.1734219E+00 ( -4.719eV) - -0.2273792E+00 ( -6.187eV) - -0.2526855E+00 ( -6.876eV) - -0.2833817E+00 ( -7.711eV) - -0.3097169E+00 ( -8.428eV) - -0.3981987E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177238E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308112E+01 - main loop : 0.969317E+01 - epilogue : 0.356829E-01 - total : 0.128100E+02 - cputime/step: 0.149126E+00 ( 65 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.796025E-01 0.122465E-02 - dot products : 0.180645E+01 0.277916E-01 - geodesic : 0.183450E+01 0.282230E-01 - ffm_dgemm : 0.343964E+00 0.529175E-02 - fmf_dgemm : 0.137131E+01 0.210971E-01 - m_diagonalize : 0.329287E-01 0.506595E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.230002E+00 0.353849E-02 - local pseudopotentials : 0.586987E-03 0.903056E-05 - non-local pseudopotentials : 0.223102E+01 0.343234E-01 - hartree potentials : 0.891495E-02 0.137153E-03 - ion-ion interaction : 0.886803E+00 0.136431E-01 - structure factors : 0.700336E-01 0.107744E-02 - phase factors : 0.572205E-04 0.880315E-06 - masking and packing : 0.332505E+00 0.511545E-02 - queue fft : 0.309037E+01 0.475442E-01 - queue fft (serial) : 0.167512E+01 0.257711E-01 - queue fft (message passing): 0.117130E+01 0.180201E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:11 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.121 0.000 > + lattice: a1=< 6.719 0.127 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.358 0.709 9.624 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > + a3=< -1.367 0.692 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.828 beta= 97.932 gamma= 88.972 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.930 beta= 97.982 gamma= 88.919 omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64181135 + madelung= 1.64171392 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -113080,84 +123044,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:50:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085175036E+03 -0.21051E-06 0.14544E-04 - 20 -0.2085175039E+03 -0.31189E-08 0.90384E-08 - 30 -0.2085175039E+03 -0.93092E-09 0.62533E-10 + 10 -0.2085199313E+03 -0.38286E-05 0.50035E-03 + 20 -0.2085199380E+03 -0.56979E-07 0.19309E-06 + 30 -0.2085199382E+03 -0.21065E-08 0.36400E-08 + 40 -0.2085199382E+03 -0.76378E-09 0.40775E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:51:05 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085175039E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418382788E+02 ( 0.50383E+00/electron) - hartree energy : 0.4595208841E+02 ( 0.95734E+00/electron) - exc-corr energy : -0.5249248232E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021274237E+03 ( -0.96251E+01/ion) + total energy : -0.2085199382E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2413625913E+02 ( 0.50284E+00/electron) + hartree energy : 0.4602577719E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250456706E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020124308E+03 ( -0.96196E+01/ion) - kinetic (planewave) : 0.1473910199E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439927322E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3247974025E+01 ( -0.67666E-01/electron) - V_Coul (planewave) : 0.9190417682E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6787066260E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359206151E+00 + kinetic (planewave) : 0.1474671609E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442189629E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3276915576E+01 ( -0.68269E-01/electron) + V_Coul (planewave) : 0.9205155438E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788657774E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363279053E+00 orbital energies: - 0.7055081E+00 ( 19.198eV) - 0.6089063E+00 ( 16.569eV) - 0.5787791E+00 ( 15.750eV) - 0.5616180E+00 ( 15.283eV) - 0.5556872E+00 ( 15.121eV) - 0.5452915E+00 ( 14.838eV) - 0.5434541E+00 ( 14.788eV) - 0.5430746E+00 ( 14.778eV) - 0.5298354E+00 ( 14.418eV) - 0.5149112E+00 ( 14.012eV) - 0.5066937E+00 ( 13.788eV) - 0.4942717E+00 ( 13.450eV) - 0.4726839E+00 ( 12.862eV) - 0.4661610E+00 ( 12.685eV) - 0.4635983E+00 ( 12.615eV) - 0.4332603E+00 ( 11.790eV) - 0.4244893E+00 ( 11.551eV) - 0.4194153E+00 ( 11.413eV) - 0.4020109E+00 ( 10.939eV) - 0.3912094E+00 ( 10.645eV) - 0.3614812E+00 ( 9.836eV) - 0.3548931E+00 ( 9.657eV) - 0.3393539E+00 ( 9.234eV) - 0.3272794E+00 ( 8.906eV) - 0.3210773E+00 ( 8.737eV) - 0.3187508E+00 ( 8.674eV) - 0.3156534E+00 ( 8.589eV) - 0.2987406E+00 ( 8.129eV) - 0.2731002E+00 ( 7.431eV) - 0.2341162E+00 ( 6.371eV) - 0.2100987E+00 ( 5.717eV) - 0.2038194E+00 ( 5.546eV) - 0.1823506E+00 ( 4.962eV) - 0.1821021E+00 ( 4.955eV) - 0.1693265E+00 ( 4.608eV) - 0.1563654E+00 ( 4.255eV) - -0.5611168E-01 ( -1.527eV) - -0.9265083E-01 ( -2.521eV) - -0.1151946E+00 ( -3.135eV) - -0.1293318E+00 ( -3.519eV) - -0.1360029E+00 ( -3.701eV) - -0.1432260E+00 ( -3.897eV) - -0.1734209E+00 ( -4.719eV) - -0.2274395E+00 ( -6.189eV) - -0.2526935E+00 ( -6.876eV) - -0.2833871E+00 ( -7.711eV) - -0.3097863E+00 ( -8.430eV) - -0.3982087E+00 ( -10.836eV) + 0.7051938E+00 ( 19.189eV) + 0.6115048E+00 ( 16.640eV) + 0.5778904E+00 ( 15.725eV) + 0.5627739E+00 ( 15.314eV) + 0.5563920E+00 ( 15.140eV) + 0.5466971E+00 ( 14.877eV) + 0.5415938E+00 ( 14.738eV) + 0.5413517E+00 ( 14.731eV) + 0.5284292E+00 ( 14.379eV) + 0.5145224E+00 ( 14.001eV) + 0.5054158E+00 ( 13.753eV) + 0.4964805E+00 ( 13.510eV) + 0.4707375E+00 ( 12.810eV) + 0.4644954E+00 ( 12.640eV) + 0.4636822E+00 ( 12.618eV) + 0.4303227E+00 ( 11.710eV) + 0.4253391E+00 ( 11.574eV) + 0.4185697E+00 ( 11.390eV) + 0.4018311E+00 ( 10.934eV) + 0.3879675E+00 ( 10.557eV) + 0.3606665E+00 ( 9.814eV) + 0.3535904E+00 ( 9.622eV) + 0.3408814E+00 ( 9.276eV) + 0.3264608E+00 ( 8.884eV) + 0.3205732E+00 ( 8.723eV) + 0.3199547E+00 ( 8.706eV) + 0.3155502E+00 ( 8.587eV) + 0.2989587E+00 ( 8.135eV) + 0.2730466E+00 ( 7.430eV) + 0.2338302E+00 ( 6.363eV) + 0.2114866E+00 ( 5.755eV) + 0.2030557E+00 ( 5.525eV) + 0.1848825E+00 ( 5.031eV) + 0.1819837E+00 ( 4.952eV) + 0.1657938E+00 ( 4.512eV) + 0.1524983E+00 ( 4.150eV) + -0.5896186E-01 ( -1.604eV) + -0.9368508E-01 ( -2.549eV) + -0.1142085E+00 ( -3.108eV) + -0.1275681E+00 ( -3.471eV) + -0.1368774E+00 ( -3.725eV) + -0.1425068E+00 ( -3.878eV) + -0.1749042E+00 ( -4.759eV) + -0.2281964E+00 ( -6.210eV) + -0.2524629E+00 ( -6.870eV) + -0.2839682E+00 ( -7.727eV) + -0.3136831E+00 ( -8.536eV) + -0.3992517E+00 ( -10.864eV) - Total PSPW energy : -0.2085175039E+03 + Total PSPW energy : -0.2085199382E+03 === Spin Contamination === @@ -113193,41 +123158,846 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307280E+01 - main loop : 0.832731E+01 - epilogue : 0.364392E-01 - total : 0.114365E+02 - cputime/step: 0.151406E+00 ( 55 evalulations, 23 linesearches) + prologue : 0.304696E+01 + main loop : 0.122974E+02 + epilogue : 0.373330E-01 + total : 0.153817E+02 + cputime/step: 0.166181E+00 ( 74 evalulations, 33 linesearches) Time spent doing total step - FFTs : 0.678186E-01 0.123307E-02 - dot products : 0.150397E+01 0.273448E-01 - geodesic : 0.150364E+01 0.273388E-01 - ffm_dgemm : 0.281795E+00 0.512355E-02 - fmf_dgemm : 0.112881E+01 0.205239E-01 - m_diagonalize : 0.277793E-01 0.505079E-03 + FFTs : 0.927689E-01 0.125363E-02 + dot products : 0.244245E+01 0.330060E-01 + geodesic : 0.230318E+01 0.311240E-01 + ffm_dgemm : 0.395590E+00 0.534581E-02 + fmf_dgemm : 0.174644E+01 0.236005E-01 + m_diagonalize : 0.396171E-01 0.535366E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194731E+00 0.354057E-02 - local pseudopotentials : 0.545025E-03 0.990954E-05 - non-local pseudopotentials : 0.190291E+01 0.345983E-01 - hartree potentials : 0.737166E-02 0.134030E-03 - ion-ion interaction : 0.886333E+00 0.161151E-01 - structure factors : 0.649567E-01 0.118103E-02 - phase factors : 0.550747E-04 0.100136E-05 - masking and packing : 0.289265E+00 0.525936E-02 - queue fft : 0.263122E+01 0.478403E-01 - queue fft (serial) : 0.142184E+01 0.258517E-01 - queue fft (message passing): 0.100433E+01 0.182606E-01 + exchange correlation : 0.260930E+00 0.352608E-02 + local pseudopotentials : 0.577927E-03 0.780982E-05 + non-local pseudopotentials : 0.320920E+01 0.433676E-01 + hartree potentials : 0.120978E-01 0.163484E-03 + ion-ion interaction : 0.118293E+01 0.159855E-01 + structure factors : 0.937021E-01 0.126624E-02 + phase factors : 0.741482E-04 0.100200E-05 + masking and packing : 0.328537E+00 0.443969E-02 + queue fft : 0.346335E+01 0.468021E-01 + queue fft (serial) : 0.185303E+01 0.250410E-01 + queue fft (message passing): 0.131175E+01 0.177263E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:15:23 2011 <<< -warning: line search wanted E= -208.516206 found E= -208.500639 Flipped sign to alpha=-0.01 + >>> JOB COMPLETED AT Thu Apr 7 08:51:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995950092832 47.99999999999999 4.0499071680244469E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.124 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.678 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.009 beta= 97.961 gamma= 88.945 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64158942 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085234561E+03 -0.18419E-05 0.22358E-03 + 20 -0.2085234593E+03 -0.25918E-07 0.89376E-07 + 30 -0.2085234594E+03 -0.94373E-09 0.14732E-08 + 40 -0.2085234594E+03 -0.66872E-09 0.42716E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085234594E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2413012978E+02 ( 0.50271E+00/electron) + hartree energy : 0.4605882058E+02 ( 0.95956E+00/electron) + exc-corr energy : -0.5250499285E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019770371E+03 ( -0.96180E+01/ion) + + kinetic (planewave) : 0.1474761275E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442945475E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3281830038E+01 ( -0.68371E-01/electron) + V_Coul (planewave) : 0.9211764115E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6788726137E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363794182E+00 + + orbital energies: + 0.7051405E+00 ( 19.188eV) + 0.6116771E+00 ( 16.645eV) + 0.5778845E+00 ( 15.725eV) + 0.5627273E+00 ( 15.313eV) + 0.5564517E+00 ( 15.142eV) + 0.5467138E+00 ( 14.877eV) + 0.5414413E+00 ( 14.733eV) + 0.5410337E+00 ( 14.722eV) + 0.5281207E+00 ( 14.371eV) + 0.5142312E+00 ( 13.993eV) + 0.5051807E+00 ( 13.747eV) + 0.4965125E+00 ( 13.511eV) + 0.4708009E+00 ( 12.811eV) + 0.4645124E+00 ( 12.640eV) + 0.4633463E+00 ( 12.608eV) + 0.4301142E+00 ( 11.704eV) + 0.4253188E+00 ( 11.574eV) + 0.4183185E+00 ( 11.383eV) + 0.4019079E+00 ( 10.937eV) + 0.3876304E+00 ( 10.548eV) + 0.3605849E+00 ( 9.812eV) + 0.3535134E+00 ( 9.620eV) + 0.3411527E+00 ( 9.283eV) + 0.3263554E+00 ( 8.881eV) + 0.3206676E+00 ( 8.726eV) + 0.3199536E+00 ( 8.706eV) + 0.3154481E+00 ( 8.584eV) + 0.2989340E+00 ( 8.134eV) + 0.2730045E+00 ( 7.429eV) + 0.2337393E+00 ( 6.360eV) + 0.2116500E+00 ( 5.759eV) + 0.2029884E+00 ( 5.524eV) + 0.1849172E+00 ( 5.032eV) + 0.1818581E+00 ( 4.949eV) + 0.1656868E+00 ( 4.509eV) + 0.1523568E+00 ( 4.146eV) + -0.5900759E-01 ( -1.606eV) + -0.9393381E-01 ( -2.556eV) + -0.1142139E+00 ( -3.108eV) + -0.1277229E+00 ( -3.476eV) + -0.1369394E+00 ( -3.726eV) + -0.1422505E+00 ( -3.871eV) + -0.1749483E+00 ( -4.761eV) + -0.2282007E+00 ( -6.210eV) + -0.2525850E+00 ( -6.873eV) + -0.2838118E+00 ( -7.723eV) + -0.3139289E+00 ( -8.543eV) + -0.3992677E+00 ( -10.865eV) + + Total PSPW energy : -0.2085234594E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305922E+01 + main loop : 0.115925E+02 + epilogue : 0.371571E-01 + total : 0.146889E+02 + cputime/step: 0.163275E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.891383E-01 0.125547E-02 + dot products : 0.226074E+01 0.318414E-01 + geodesic : 0.200909E+01 0.282970E-01 + ffm_dgemm : 0.372090E+00 0.524071E-02 + fmf_dgemm : 0.160520E+01 0.226085E-01 + m_diagonalize : 0.371141E-01 0.522734E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250393E+00 0.352667E-02 + local pseudopotentials : 0.576973E-03 0.812638E-05 + non-local pseudopotentials : 0.303137E+01 0.426954E-01 + hartree potentials : 0.113821E-01 0.160311E-03 + ion-ion interaction : 0.118391E+01 0.166747E-01 + structure factors : 0.931773E-01 0.131236E-02 + phase factors : 0.748634E-04 0.105441E-05 + masking and packing : 0.319583E+00 0.450117E-02 + queue fft : 0.333126E+01 0.469191E-01 + queue fft (serial) : 0.177594E+01 0.250133E-01 + queue fft (message passing): 0.126675E+01 0.178416E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991631054642 48.00000000000000 8.3689453582280748E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.127 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.367 0.692 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.930 beta= 97.982 gamma= 88.919 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085199390E+03 -0.17729E-05 0.21725E-03 + 20 -0.2085199421E+03 -0.24729E-07 0.85161E-07 + 30 -0.2085199421E+03 -0.85333E-09 0.13613E-08 + 40 -0.2085199421E+03 -0.61030E-09 0.39466E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085199421E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2413653233E+02 ( 0.50284E+00/electron) + hartree energy : 0.4602473301E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250447582E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020137186E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474666623E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442163943E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3276748636E+01 ( -0.68266E-01/electron) + V_Coul (planewave) : 0.9204946602E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788645297E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363254992E+00 + + orbital energies: + 0.7052004E+00 ( 19.190eV) + 0.6114921E+00 ( 16.640eV) + 0.5778913E+00 ( 15.725eV) + 0.5627556E+00 ( 15.313eV) + 0.5563928E+00 ( 15.140eV) + 0.5467053E+00 ( 14.877eV) + 0.5415897E+00 ( 14.738eV) + 0.5413518E+00 ( 14.731eV) + 0.5284448E+00 ( 14.380eV) + 0.5145233E+00 ( 14.001eV) + 0.5054268E+00 ( 13.753eV) + 0.4964743E+00 ( 13.510eV) + 0.4707469E+00 ( 12.810eV) + 0.4645046E+00 ( 12.640eV) + 0.4636865E+00 ( 12.618eV) + 0.4303138E+00 ( 11.710eV) + 0.4253407E+00 ( 11.574eV) + 0.4185717E+00 ( 11.390eV) + 0.4018331E+00 ( 10.935eV) + 0.3879802E+00 ( 10.558eV) + 0.3606723E+00 ( 9.814eV) + 0.3535910E+00 ( 9.622eV) + 0.3408906E+00 ( 9.276eV) + 0.3264532E+00 ( 8.883eV) + 0.3205813E+00 ( 8.724eV) + 0.3199528E+00 ( 8.706eV) + 0.3155552E+00 ( 8.587eV) + 0.2989687E+00 ( 8.135eV) + 0.2730494E+00 ( 7.430eV) + 0.2338286E+00 ( 6.363eV) + 0.2114893E+00 ( 5.755eV) + 0.2030612E+00 ( 5.526eV) + 0.1848882E+00 ( 5.031eV) + 0.1819798E+00 ( 4.952eV) + 0.1657956E+00 ( 4.512eV) + 0.1525077E+00 ( 4.150eV) + -0.5893850E-01 ( -1.604eV) + -0.9369307E-01 ( -2.550eV) + -0.1142072E+00 ( -3.108eV) + -0.1275590E+00 ( -3.471eV) + -0.1368750E+00 ( -3.725eV) + -0.1425126E+00 ( -3.878eV) + -0.1749027E+00 ( -4.759eV) + -0.2281940E+00 ( -6.210eV) + -0.2524652E+00 ( -6.870eV) + -0.2839584E+00 ( -7.727eV) + -0.3136703E+00 ( -8.535eV) + -0.3992483E+00 ( -10.864eV) + + Total PSPW energy : -0.2085199421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306996E+01 + main loop : 0.114749E+02 + epilogue : 0.375721E-01 + total : 0.145824E+02 + cputime/step: 0.159373E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.896442E-01 0.124506E-02 + dot products : 0.218233E+01 0.303101E-01 + geodesic : 0.200484E+01 0.278450E-01 + ffm_dgemm : 0.367776E+00 0.510801E-02 + fmf_dgemm : 0.161672E+01 0.224544E-01 + m_diagonalize : 0.365274E-01 0.507325E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253626E+00 0.352258E-02 + local pseudopotentials : 0.560045E-03 0.777841E-05 + non-local pseudopotentials : 0.296992E+01 0.412488E-01 + hartree potentials : 0.112951E-01 0.156876E-03 + ion-ion interaction : 0.118341E+01 0.164362E-01 + structure factors : 0.916321E-01 0.127267E-02 + phase factors : 0.677109E-04 0.940429E-06 + masking and packing : 0.315879E+00 0.438721E-02 + queue fft : 0.331832E+01 0.460877E-01 + queue fft (serial) : 0.180549E+01 0.250762E-01 + queue fft (message passing): 0.123203E+01 0.171115E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.127 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.367 0.692 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.930 beta= 97.982 gamma= 88.919 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085199494E+03 -0.12083E-07 0.35216E-05 + 20 -0.2085199494E+03 -0.83966E-09 0.48853E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085199494E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2413708424E+02 ( 0.50286E+00/electron) + hartree energy : 0.4602264947E+02 ( 0.95881E+00/electron) + exc-corr energy : -0.5250428811E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020162913E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474655499E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442113111E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3276258294E+01 ( -0.68255E-01/electron) + V_Coul (planewave) : 0.9204529894E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788619527E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363205220E+00 + + orbital energies: + 0.7052100E+00 ( 19.190eV) + 0.6114656E+00 ( 16.639eV) + 0.5778933E+00 ( 15.725eV) + 0.5627183E+00 ( 15.312eV) + 0.5563933E+00 ( 15.140eV) + 0.5467200E+00 ( 14.877eV) + 0.5415823E+00 ( 14.737eV) + 0.5413517E+00 ( 14.731eV) + 0.5284774E+00 ( 14.381eV) + 0.5145248E+00 ( 14.001eV) + 0.5054491E+00 ( 13.754eV) + 0.4964616E+00 ( 13.510eV) + 0.4707646E+00 ( 12.810eV) + 0.4645231E+00 ( 12.640eV) + 0.4636960E+00 ( 12.618eV) + 0.4302967E+00 ( 11.709eV) + 0.4253436E+00 ( 11.574eV) + 0.4185756E+00 ( 11.390eV) + 0.4018362E+00 ( 10.935eV) + 0.3880069E+00 ( 10.558eV) + 0.3606846E+00 ( 9.815eV) + 0.3535930E+00 ( 9.622eV) + 0.3409090E+00 ( 9.277eV) + 0.3264374E+00 ( 8.883eV) + 0.3205980E+00 ( 8.724eV) + 0.3199489E+00 ( 8.706eV) + 0.3155658E+00 ( 8.587eV) + 0.2989887E+00 ( 8.136eV) + 0.2730543E+00 ( 7.430eV) + 0.2338241E+00 ( 6.363eV) + 0.2114950E+00 ( 5.755eV) + 0.2030730E+00 ( 5.526eV) + 0.1848989E+00 ( 5.031eV) + 0.1819721E+00 ( 4.952eV) + 0.1658009E+00 ( 4.512eV) + 0.1525291E+00 ( 4.151eV) + -0.5888914E-01 ( -1.602eV) + -0.9370988E-01 ( -2.550eV) + -0.1142045E+00 ( -3.108eV) + -0.1275420E+00 ( -3.471eV) + -0.1368701E+00 ( -3.724eV) + -0.1425247E+00 ( -3.878eV) + -0.1748985E+00 ( -4.759eV) + -0.2281894E+00 ( -6.209eV) + -0.2524705E+00 ( -6.870eV) + -0.2839384E+00 ( -7.726eV) + -0.3136430E+00 ( -8.535eV) + -0.3992406E+00 ( -10.864eV) + + Total PSPW energy : -0.2085199494E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223706E+00 + main loop : 0.576204E+01 + epilogue : 0.410750E-01 + total : 0.602682E+01 + cputime/step: 0.155731E+00 ( 37 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.497842E-01 0.134552E-02 + dot products : 0.101751E+01 0.275003E-01 + geodesic : 0.105022E+01 0.283844E-01 + ffm_dgemm : 0.191922E+00 0.518709E-02 + fmf_dgemm : 0.813794E+00 0.219944E-01 + m_diagonalize : 0.197678E-01 0.534264E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130622E+00 0.353032E-02 + local pseudopotentials : 0.558138E-03 0.150848E-04 + non-local pseudopotentials : 0.134207E+01 0.362721E-01 + hartree potentials : 0.539279E-02 0.145751E-03 + ion-ion interaction : 0.592886E+00 0.160239E-01 + structure factors : 0.437126E-01 0.118142E-02 + phase factors : 0.658035E-04 0.177847E-05 + masking and packing : 0.186141E+00 0.503084E-02 + queue fft : 0.175139E+01 0.473349E-01 + queue fft (serial) : 0.967645E+00 0.261526E-01 + queue fft (message passing): 0.643350E+00 0.173878E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:41 2011 <<< +warning: line search wanted E= -208.525875 found E= -208.514898 Giving up search, set alpha= 0.02 -------- Step 89 @@ -113241,44 +124011,44 @@ warning: line search wanted E= -208.516206 found E= -208.500639 Flipped sign No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98691838 5.50469790 3.05277625 - 2 Si 14.0000 4.37444037 6.30262525 6.56984182 - 3 Si 14.0000 1.97789140 10.00231606 3.33564137 - 4 Si 14.0000 3.38346735 1.80500709 6.28697669 + 1 Si 14.0000 0.98246996 5.48135563 3.02848485 + 2 Si 14.0000 4.37097004 6.29870007 6.59550418 + 3 Si 14.0000 1.97062256 10.00435098 3.34407596 + 4 Si 14.0000 3.38281745 1.77570472 6.27991306 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24894980 9.14853958 8.74091389 - 7 Mg 12.0000 4.11240895 2.65878356 0.88170417 - 8 O 8.0000 0.10896499 8.30530233 1.64532159 - 9 O 8.0000 5.25239376 3.50202082 7.97729648 - 10 O 8.0000 3.49281165 7.25905248 3.45348775 - 11 O 8.0000 1.86854710 4.54827067 6.16913032 - 12 O 8.0000 0.60258812 5.82283679 9.56358195 - 13 O 8.0000 4.75877063 5.98448635 0.05903612 - 14 O 8.0000 1.27117452 2.10812700 2.34143248 - 15 O 8.0000 4.09018423 9.69919615 7.28118559 - 16 O 8.0000 4.61076943 11.31233413 3.58158503 - 17 O 8.0000 0.75058931 0.49498902 6.04103304 - 18 O 8.0000 0.12981653 7.71419890 5.62199354 - 19 O 8.0000 5.23154222 4.09312424 4.00062453 - 20 H 1.0000 5.57533541 9.27062605 4.86155789 - 21 H 1.0000 -0.21397666 2.53669710 4.76106018 + 6 Mg 12.0000 1.25997078 9.13299360 8.75669592 + 7 Mg 12.0000 4.09346923 2.64706210 0.86729310 + 8 O 8.0000 0.10169854 8.30446455 1.66182164 + 9 O 8.0000 5.25174147 3.47559115 7.96216738 + 10 O 8.0000 3.44952755 7.25759439 3.49025485 + 11 O 8.0000 1.90391245 4.52246131 6.13373417 + 12 O 8.0000 0.60055139 5.80865012 9.55250367 + 13 O 8.0000 4.75288861 5.97140558 0.07148535 + 14 O 8.0000 1.27222731 2.10261161 2.34205557 + 15 O 8.0000 4.08121270 9.67744409 7.28193346 + 16 O 8.0000 4.60381558 11.31286854 3.58572925 + 17 O 8.0000 0.74962442 0.46718716 6.03825977 + 18 O 8.0000 0.14153235 7.68744264 5.65357419 + 19 O 8.0000 5.21190766 4.09261306 3.97041483 + 20 H 1.0000 5.61350359 9.20594580 4.87114485 + 21 H 1.0000 -0.26006358 2.57410990 4.75284417 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.358 0.720 9.623 > - a= 6.721 b= 10.965 c= 9.745 - alpha= 85.762 beta= 97.935 gamma= 88.962 + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.688 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.950 beta= 97.977 gamma= 88.925 omega= 709.1 reciprocal lattice vectors in a.u. - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -113318,7 +124088,7 @@ warning: line search wanted E= -208.516206 found E= -208.500639 Flipped sign * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:51:41 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -113403,1217 +124173,20 @@ warning: line search wanted E= -208.516206 found E= -208.500639 Flipped sign supercell: cell_name: cell_default - lattice: a1=< 6.720 0.122 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.358 0.720 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.762 beta= 97.935 gamma= 88.962 - omega= 709.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64187497 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085177235E+03 -0.21092E-06 0.14553E-04 - 20 -0.2085177238E+03 -0.26647E-08 0.86227E-08 - 30 -0.2085177238E+03 -0.74253E-09 0.50023E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085177238E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418768262E+02 ( 0.50391E+00/electron) - hartree energy : 0.4594799649E+02 ( 0.95725E+00/electron) - exc-corr energy : -0.5249364977E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021358948E+03 ( -0.96255E+01/ion) - - kinetic (planewave) : 0.1473971305E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439831107E+03 ( -0.29996E+01/electron) - V_nl (planewave) : -0.3250195539E+01 ( -0.67712E-01/electron) - V_Coul (planewave) : 0.9189599298E+02 ( 0.19145E+01/electron) - V_xc. (planewave) : -0.6787213465E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359012653E+00 - - orbital energies: - 0.7054599E+00 ( 19.197eV) - 0.6090253E+00 ( 16.573eV) - 0.5787891E+00 ( 15.750eV) - 0.5616686E+00 ( 15.284eV) - 0.5557434E+00 ( 15.123eV) - 0.5453911E+00 ( 14.841eV) - 0.5434983E+00 ( 14.789eV) - 0.5432642E+00 ( 14.783eV) - 0.5299203E+00 ( 14.420eV) - 0.5150350E+00 ( 14.015eV) - 0.5067541E+00 ( 13.790eV) - 0.4942670E+00 ( 13.450eV) - 0.4726846E+00 ( 12.863eV) - 0.4661560E+00 ( 12.685eV) - 0.4636373E+00 ( 12.616eV) - 0.4333060E+00 ( 11.791eV) - 0.4245332E+00 ( 11.552eV) - 0.4195403E+00 ( 11.416eV) - 0.4019630E+00 ( 10.938eV) - 0.3912895E+00 ( 10.648eV) - 0.3614861E+00 ( 9.837eV) - 0.3548144E+00 ( 9.655eV) - 0.3393934E+00 ( 9.235eV) - 0.3274118E+00 ( 8.909eV) - 0.3209838E+00 ( 8.734eV) - 0.3187738E+00 ( 8.674eV) - 0.3157269E+00 ( 8.591eV) - 0.2987010E+00 ( 8.128eV) - 0.2731277E+00 ( 7.432eV) - 0.2341811E+00 ( 6.372eV) - 0.2101187E+00 ( 5.718eV) - 0.2038619E+00 ( 5.547eV) - 0.1824151E+00 ( 4.964eV) - 0.1821907E+00 ( 4.958eV) - 0.1693023E+00 ( 4.607eV) - 0.1563744E+00 ( 4.255eV) - -0.5608241E-01 ( -1.526eV) - -0.9248235E-01 ( -2.517eV) - -0.1150845E+00 ( -3.132eV) - -0.1292657E+00 ( -3.518eV) - -0.1359591E+00 ( -3.700eV) - -0.1432881E+00 ( -3.899eV) - -0.1734228E+00 ( -4.719eV) - -0.2273794E+00 ( -6.187eV) - -0.2526853E+00 ( -6.876eV) - -0.2833823E+00 ( -7.711eV) - -0.3097168E+00 ( -8.428eV) - -0.3981991E+00 ( -10.836eV) - - Total PSPW energy : -0.2085177238E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00227 0.00134 0.00049 ) - 2 Si ( 0.00227 -0.00134 -0.00049 ) - 3 Si ( 0.00215 -0.00492 -0.00038 ) - 4 Si ( -0.00215 0.00492 0.00038 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00103 -0.00373 -0.00462 ) - 7 Mg ( 0.00103 0.00373 0.00462 ) - 8 O ( 0.00026 0.00058 0.00279 ) - 9 O ( -0.00026 -0.00058 -0.00279 ) - 10 O ( -0.00037 0.00457 -0.00565 ) - 11 O ( 0.00037 -0.00457 0.00565 ) - 12 O ( -0.00119 0.00563 -0.00467 ) - 13 O ( 0.00119 -0.00563 0.00467 ) - 14 O ( -0.00069 0.00869 0.00044 ) - 15 O ( 0.00069 -0.00869 -0.00044 ) - 16 O ( -0.00251 0.00017 0.00169 ) - 17 O ( 0.00251 -0.00017 -0.00169 ) - 18 O ( 0.00254 -0.00181 0.00599 ) - 19 O ( -0.00254 0.00181 -0.00599 ) - 20 H ( 0.00026 0.00052 0.00050 ) - 21 H ( -0.00026 -0.00052 -0.00050 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.253100E-01 - |F|/nion = 0.120524E-02 - max|Fatom|= 0.872983E-02 ( 0.449eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00004 -0.00691 0.00691 ) - ( -0.01379 0.00765 -0.01609 ) - ( 0.01030 -0.01436 0.00198 ) - =================================================== - |S| = 0.30326E-01 - pressure = 0.322E-02 au - = 0.948E+00 Mbar - = 0.948E+02 GPa - = 0.936E+06 atm - - - dE/da = -0.00021 - dE/db = 0.00765 - dE/dc = -0.00020 - dE/dalpha = 0.15906 - dE/dbeta = -0.06945 - dE/dgamma = 0.09806 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307147E+01 - main loop : 0.129414E+02 - epilogue : 0.389740E-01 - total : 0.160518E+02 - cputime/step: 0.235298E+00 ( 55 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.949969E-01 0.172722E-02 - dot products : 0.173608E+01 0.315651E-01 - geodesic : 0.148496E+01 0.269993E-01 - ffm_dgemm : 0.277567E+00 0.504668E-02 - fmf_dgemm : 0.111799E+01 0.203271E-01 - m_diagonalize : 0.275505E-01 0.500917E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194293E+00 0.353259E-02 - local pseudopotentials : 0.522304E-02 0.949643E-04 - non-local pseudopotentials : 0.227478E+01 0.413596E-01 - hartree potentials : 0.767994E-02 0.139635E-03 - ion-ion interaction : 0.183221E+01 0.333128E-01 - structure factors : 0.830514E-01 0.151003E-02 - phase factors : 0.612736E-04 0.111406E-05 - masking and packing : 0.289084E+00 0.525607E-02 - queue fft : 0.257345E+01 0.467900E-01 - queue fft (serial) : 0.140469E+01 0.255399E-01 - queue fft (message passing): 0.965085E+00 0.175470E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:39 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 89 -208.51772383 -1.7D-03 0.15906 0.03888 0.00007 0.00057 5091.3 - ok ok - - Forcing step in negative mode 1 eval=-2.5D+01 grad= 9.8D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-9.9D+00 grad= 7.9D-03 step=-9.0D-03 - Forcing step in negative mode 3 eval=-9.6D-01 grad= 4.8D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964366339668 48.00000000000000 3.5633660332479167E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.710 0.182 0.000 > - a2=< 0.000 10.956 0.000 > - a3=< -1.420 0.821 9.606 > - reciprocal: b1=< 0.936 0.000 0.138 > - b2=< -0.016 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.712 b= 10.956 c= 9.745 - alpha= 85.169 beta= 98.246 gamma= 88.447 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64222831 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085080239E+03 -0.54867E-04 0.37342E-02 - 20 -0.2085081180E+03 -0.87646E-06 0.24626E-05 - 30 -0.2085081202E+03 -0.36197E-07 0.66694E-07 - 40 -0.2085081202E+03 -0.88983E-09 0.16077E-08 - 50 -0.2085081202E+03 -0.71350E-09 0.29205E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085081202E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2441093909E+02 ( 0.50856E+00/electron) - hartree energy : 0.4588091569E+02 ( 0.95585E+00/electron) - exc-corr energy : -0.5253054725E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.2024268832E+03 ( -0.96394E+01/ion) - - kinetic (planewave) : 0.1475739216E+03 ( 0.30745E+01/electron) - V_local (planewave) : -0.1437154137E+03 ( -0.29941E+01/electron) - V_nl (planewave) : -0.3290113432E+01 ( -0.68544E-01/electron) - V_Coul (planewave) : 0.9176183139E+02 ( 0.19117E+01/electron) - V_xc. (planewave) : -0.6791928678E+02 ( -0.14150E+01/electron) - Virial Coefficient : -0.8345850078E+00 - - orbital energies: - 0.7072064E+00 ( 19.244eV) - 0.6122015E+00 ( 16.659eV) - 0.5812344E+00 ( 15.816eV) - 0.5662729E+00 ( 15.409eV) - 0.5607124E+00 ( 15.258eV) - 0.5473201E+00 ( 14.893eV) - 0.5472259E+00 ( 14.891eV) - 0.5455480E+00 ( 14.845eV) - 0.5329664E+00 ( 14.503eV) - 0.5191402E+00 ( 14.127eV) - 0.5088745E+00 ( 13.847eV) - 0.4954415E+00 ( 13.482eV) - 0.4740568E+00 ( 12.900eV) - 0.4683629E+00 ( 12.745eV) - 0.4651687E+00 ( 12.658eV) - 0.4360502E+00 ( 11.866eV) - 0.4266226E+00 ( 11.609eV) - 0.4239601E+00 ( 11.537eV) - 0.4036952E+00 ( 10.985eV) - 0.3933318E+00 ( 10.703eV) - 0.3642559E+00 ( 9.912eV) - 0.3558911E+00 ( 9.684eV) - 0.3424688E+00 ( 9.319eV) - 0.3306127E+00 ( 8.997eV) - 0.3216245E+00 ( 8.752eV) - 0.3203954E+00 ( 8.718eV) - 0.3184513E+00 ( 8.666eV) - 0.3004490E+00 ( 8.176eV) - 0.2760561E+00 ( 7.512eV) - 0.2358862E+00 ( 6.419eV) - 0.2107129E+00 ( 5.734eV) - 0.2066018E+00 ( 5.622eV) - 0.1852951E+00 ( 5.042eV) - 0.1843538E+00 ( 5.017eV) - 0.1699671E+00 ( 4.625eV) - 0.1579011E+00 ( 4.297eV) - -0.5343392E-01 ( -1.454eV) - -0.8873103E-01 ( -2.415eV) - -0.1125721E+00 ( -3.063eV) - -0.1263109E+00 ( -3.437eV) - -0.1324836E+00 ( -3.605eV) - -0.1425736E+00 ( -3.880eV) - -0.1717484E+00 ( -4.674eV) - -0.2255267E+00 ( -6.137eV) - -0.2512242E+00 ( -6.836eV) - -0.2822804E+00 ( -7.681eV) - -0.3068192E+00 ( -8.349eV) - -0.3971419E+00 ( -10.807eV) - - Total PSPW energy : -0.2085081202E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309214E+01 - main loop : 0.143364E+02 - epilogue : 0.359840E-01 - total : 0.174645E+02 - cputime/step: 0.147798E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115119E+00 0.118680E-02 - dot products : 0.271404E+01 0.279798E-01 - geodesic : 0.252068E+01 0.259864E-01 - ffm_dgemm : 0.485461E+00 0.500475E-02 - fmf_dgemm : 0.192394E+01 0.198344E-01 - m_diagonalize : 0.475595E-01 0.490304E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342652E+00 0.353249E-02 - local pseudopotentials : 0.594139E-03 0.612515E-05 - non-local pseudopotentials : 0.346117E+01 0.356822E-01 - hartree potentials : 0.134029E-01 0.138175E-03 - ion-ion interaction : 0.147794E+01 0.152365E-01 - structure factors : 0.113167E+00 0.116667E-02 - phase factors : 0.581741E-04 0.599733E-06 - masking and packing : 0.459270E+00 0.473474E-02 - queue fft : 0.444782E+01 0.458539E-01 - queue fft (serial) : 0.245053E+01 0.252632E-01 - queue fft (message passing): 0.164206E+01 0.169284E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:56 2011 <<< - Line search: - step= 1.00 grad=-3.3D-03 hess= 1.3D-02 energy= -208.508120 mode=bracket - new step= 0.13 predicted energy= -208.517930 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970294982511 48.00000000000000 2.9705017489334296E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.129 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.366 0.733 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.964 c= 9.745 - alpha= 85.687 beta= 97.974 gamma= 88.897 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191308 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085064665E+03 -0.41073E-04 0.28825E-02 - 20 -0.2085065369E+03 -0.62559E-06 0.17885E-05 - 30 -0.2085065384E+03 -0.23429E-07 0.43325E-07 - 40 -0.2085065385E+03 -0.70099E-09 0.11214E-08 - 50 -0.2085065385E+03 -0.50218E-09 0.18685E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085065385E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2421672411E+02 ( 0.50452E+00/electron) - hartree energy : 0.4593024446E+02 ( 0.95688E+00/electron) - exc-corr energy : -0.5249602756E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021720504E+03 ( -0.96272E+01/ion) - - kinetic (planewave) : 0.1473919493E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439203462E+03 ( -0.29983E+01/electron) - V_nl (planewave) : -0.3240307959E+01 ( -0.67506E-01/electron) - V_Coul (planewave) : 0.9186048892E+02 ( 0.19138E+01/electron) - V_xc. (planewave) : -0.6787505990E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8356984610E+00 - - orbital energies: - 0.7056785E+00 ( 19.203eV) - 0.6092935E+00 ( 16.580eV) - 0.5789592E+00 ( 15.754eV) - 0.5623692E+00 ( 15.303eV) - 0.5568492E+00 ( 15.153eV) - 0.5456930E+00 ( 14.849eV) - 0.5439813E+00 ( 14.803eV) - 0.5438697E+00 ( 14.800eV) - 0.5302751E+00 ( 14.430eV) - 0.5155312E+00 ( 14.028eV) - 0.5069409E+00 ( 13.795eV) - 0.4943504E+00 ( 13.452eV) - 0.4728395E+00 ( 12.867eV) - 0.4664175E+00 ( 12.692eV) - 0.4638931E+00 ( 12.623eV) - 0.4337268E+00 ( 11.802eV) - 0.4250887E+00 ( 11.567eV) - 0.4203401E+00 ( 11.438eV) - 0.4022126E+00 ( 10.945eV) - 0.3915171E+00 ( 10.654eV) - 0.3618848E+00 ( 9.847eV) - 0.3550351E+00 ( 9.661eV) - 0.3397437E+00 ( 9.245eV) - 0.3278371E+00 ( 8.921eV) - 0.3212164E+00 ( 8.741eV) - 0.3189754E+00 ( 8.680eV) - 0.3160591E+00 ( 8.600eV) - 0.2989375E+00 ( 8.135eV) - 0.2736116E+00 ( 7.445eV) - 0.2343815E+00 ( 6.378eV) - 0.2101872E+00 ( 5.720eV) - 0.2041490E+00 ( 5.555eV) - 0.1826508E+00 ( 4.970eV) - 0.1825247E+00 ( 4.967eV) - 0.1694313E+00 ( 4.610eV) - 0.1565139E+00 ( 4.259eV) - -0.5583571E-01 ( -1.519eV) - -0.9207443E-01 ( -2.505eV) - -0.1148820E+00 ( -3.126eV) - -0.1289865E+00 ( -3.510eV) - -0.1356175E+00 ( -3.690eV) - -0.1432787E+00 ( -3.899eV) - -0.1732964E+00 ( -4.716eV) - -0.2272157E+00 ( -6.183eV) - -0.2525669E+00 ( -6.873eV) - -0.2832785E+00 ( -7.708eV) - -0.3094535E+00 ( -8.421eV) - -0.3981180E+00 ( -10.833eV) - - Total PSPW energy : -0.2085065385E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308813E+01 - main loop : 0.141581E+02 - epilogue : 0.387630E-01 - total : 0.172850E+02 - cputime/step: 0.149033E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114247E+00 0.120260E-02 - dot products : 0.262692E+01 0.276518E-01 - geodesic : 0.252615E+01 0.265910E-01 - ffm_dgemm : 0.494107E+00 0.520113E-02 - fmf_dgemm : 0.197102E+01 0.207475E-01 - m_diagonalize : 0.481963E-01 0.507330E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335825E+00 0.353500E-02 - local pseudopotentials : 0.627995E-03 0.661047E-05 - non-local pseudopotentials : 0.340281E+01 0.358190E-01 - hartree potentials : 0.134735E-01 0.141826E-03 - ion-ion interaction : 0.147719E+01 0.155494E-01 - structure factors : 0.111782E+00 0.117665E-02 - phase factors : 0.536442E-04 0.564676E-06 - masking and packing : 0.458053E+00 0.482161E-02 - queue fft : 0.438492E+01 0.461570E-01 - queue fft (serial) : 0.239541E+01 0.252149E-01 - queue fft (message passing): 0.164660E+01 0.173326E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.360 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.743 beta= 97.945 gamma= 88.946 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64188432 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085160059E+03 -0.81231E-06 0.49327E-04 - 20 -0.2085160074E+03 -0.14974E-07 0.43861E-07 - 30 -0.2085160075E+03 -0.90412E-09 0.98850E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085160075E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419469240E+02 ( 0.50406E+00/electron) - hartree energy : 0.4594446410E+02 ( 0.95718E+00/electron) - exc-corr energy : -0.5249441074E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021449161E+03 ( -0.96259E+01/ion) - - kinetic (planewave) : 0.1473971754E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439705608E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247759305E+01 ( -0.67662E-01/electron) - V_Coul (planewave) : 0.9188892821E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6787309104E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358537581E+00 - - orbital energies: - 0.7055018E+00 ( 19.198eV) - 0.6091300E+00 ( 16.575eV) - 0.5788730E+00 ( 15.752eV) - 0.5617867E+00 ( 15.287eV) - 0.5558108E+00 ( 15.125eV) - 0.5454973E+00 ( 14.844eV) - 0.5435731E+00 ( 14.791eV) - 0.5433568E+00 ( 14.786eV) - 0.5300102E+00 ( 14.422eV) - 0.5151949E+00 ( 14.019eV) - 0.5068161E+00 ( 13.791eV) - 0.4943140E+00 ( 13.451eV) - 0.4728676E+00 ( 12.867eV) - 0.4662207E+00 ( 12.687eV) - 0.4637051E+00 ( 12.618eV) - 0.4333828E+00 ( 11.793eV) - 0.4245989E+00 ( 11.554eV) - 0.4196726E+00 ( 11.420eV) - 0.4020370E+00 ( 10.940eV) - 0.3913645E+00 ( 10.650eV) - 0.3615461E+00 ( 9.838eV) - 0.3548148E+00 ( 9.655eV) - 0.3394954E+00 ( 9.238eV) - 0.3274980E+00 ( 8.912eV) - 0.3210336E+00 ( 8.736eV) - 0.3188238E+00 ( 8.676eV) - 0.3158067E+00 ( 8.594eV) - 0.2987601E+00 ( 8.130eV) - 0.2732034E+00 ( 7.434eV) - 0.2342334E+00 ( 6.374eV) - 0.2101627E+00 ( 5.719eV) - 0.2039428E+00 ( 5.550eV) - 0.1825216E+00 ( 4.967eV) - 0.1822834E+00 ( 4.960eV) - 0.1693446E+00 ( 4.608eV) - 0.1564696E+00 ( 4.258eV) - -0.5601258E-01 ( -1.524eV) - -0.9237517E-01 ( -2.514eV) - -0.1150294E+00 ( -3.130eV) - -0.1291865E+00 ( -3.515eV) - -0.1358710E+00 ( -3.697eV) - -0.1432823E+00 ( -3.899eV) - -0.1733872E+00 ( -4.718eV) - -0.2273360E+00 ( -6.186eV) - -0.2526523E+00 ( -6.875eV) - -0.2833568E+00 ( -7.711eV) - -0.3096423E+00 ( -8.426eV) - -0.3981762E+00 ( -10.835eV) - - Total PSPW energy : -0.2085160075E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307493E+01 - main loop : 0.988249E+01 - epilogue : 0.355148E-01 - total : 0.129929E+02 - cputime/step: 0.147500E+00 ( 67 evalulations, 29 linesearches) - - -Time spent doing total step - FFTs : 0.801899E-01 0.119686E-02 - dot products : 0.191805E+01 0.286277E-01 - geodesic : 0.187275E+01 0.279514E-01 - ffm_dgemm : 0.350208E+00 0.522699E-02 - fmf_dgemm : 0.136460E+01 0.203672E-01 - m_diagonalize : 0.341725E-01 0.510038E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.236756E+00 0.353367E-02 - local pseudopotentials : 0.586033E-03 0.874676E-05 - non-local pseudopotentials : 0.234239E+01 0.349610E-01 - hartree potentials : 0.926948E-02 0.138350E-03 - ion-ion interaction : 0.886849E+00 0.132366E-01 - structure factors : 0.713940E-01 0.106558E-02 - phase factors : 0.569820E-04 0.850478E-06 - masking and packing : 0.322460E+00 0.481284E-02 - queue fft : 0.307113E+01 0.458378E-01 - queue fft (serial) : 0.168979E+01 0.252208E-01 - queue fft (message passing): 0.113679E+01 0.169670E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.120 0.000 > + lattice: a1=< 6.719 0.126 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.357 0.717 9.623 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > + a3=< -1.365 0.688 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.966 c= 9.745 - alpha= 85.781 beta= 97.925 gamma= 88.979 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.950 beta= 97.977 gamma= 88.925 omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64186574 + madelung= 1.64168268 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -114628,985 +124201,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:51:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085176180E+03 -0.27014E-06 0.16964E-04 - 20 -0.2085176184E+03 -0.38954E-08 0.11348E-07 - 30 -0.2085176184E+03 -0.63648E-09 0.15559E-09 + 10 -0.2085214375E+03 -0.13845E-06 0.18477E-04 + 20 -0.2085214378E+03 -0.20559E-08 0.64231E-08 + 30 -0.2085214378E+03 -0.77087E-09 0.50923E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:51:52 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085176184E+03 ( -0.99294E+01/ion) - total orbital energy: 0.2418095376E+02 ( 0.50377E+00/electron) - hartree energy : 0.4594983916E+02 ( 0.95729E+00/electron) - exc-corr energy : -0.5249246998E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021268854E+03 ( -0.96251E+01/ion) + total energy : -0.2085214378E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413464539E+02 ( 0.50281E+00/electron) + hartree energy : 0.4603463667E+02 ( 0.95905E+00/electron) + exc-corr energy : -0.5250482929E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020035718E+03 ( -0.96192E+01/ion) - kinetic (planewave) : 0.1473909756E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1439905869E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3248490962E+01 ( -0.67677E-01/electron) - V_Coul (planewave) : 0.9189967833E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787062234E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359400658E+00 + kinetic (planewave) : 0.1474722183E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442395416E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3280350114E+01 ( -0.68341E-01/electron) + V_Coul (planewave) : 0.9206927334E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788695461E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363444609E+00 orbital energies: - 0.7054039E+00 ( 19.195eV) - 0.6089263E+00 ( 16.570eV) - 0.5787171E+00 ( 15.748eV) - 0.5615513E+00 ( 15.281eV) - 0.5556581E+00 ( 15.120eV) - 0.5453206E+00 ( 14.839eV) - 0.5434316E+00 ( 14.788eV) - 0.5431570E+00 ( 14.780eV) - 0.5298158E+00 ( 14.417eV) - 0.5149026E+00 ( 14.011eV) - 0.5066772E+00 ( 13.787eV) - 0.4942111E+00 ( 13.448eV) - 0.4726471E+00 ( 12.861eV) - 0.4660929E+00 ( 12.683eV) - 0.4635631E+00 ( 12.614eV) - 0.4332232E+00 ( 11.789eV) - 0.4244817E+00 ( 11.551eV) - 0.4194289E+00 ( 11.413eV) - 0.4019270E+00 ( 10.937eV) - 0.3912268E+00 ( 10.646eV) - 0.3614114E+00 ( 9.835eV) - 0.3548006E+00 ( 9.655eV) - 0.3392906E+00 ( 9.233eV) - 0.3273131E+00 ( 8.907eV) - 0.3209859E+00 ( 8.735eV) - 0.3187186E+00 ( 8.673eV) - 0.3156374E+00 ( 8.589eV) - 0.2986349E+00 ( 8.126eV) - 0.2730501E+00 ( 7.430eV) - 0.2341285E+00 ( 6.371eV) - 0.2100891E+00 ( 5.717eV) - 0.2037793E+00 ( 5.545eV) - 0.1823530E+00 ( 4.962eV) - 0.1820928E+00 ( 4.955eV) - 0.1692900E+00 ( 4.607eV) - 0.1563198E+00 ( 4.254eV) - -0.5616625E-01 ( -1.528eV) - -0.9260351E-01 ( -2.520eV) - -0.1151662E+00 ( -3.134eV) - -0.1293629E+00 ( -3.520eV) - -0.1360684E+00 ( -3.703eV) - -0.1433115E+00 ( -3.900eV) - -0.1734734E+00 ( -4.720eV) - -0.2274371E+00 ( -6.189eV) - -0.2527351E+00 ( -6.877eV) - -0.2834150E+00 ( -7.712eV) - -0.3098093E+00 ( -8.430eV) - -0.3982330E+00 ( -10.837eV) - - Total PSPW energy : -0.2085176184E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308964E+01 - main loop : 0.873053E+01 - epilogue : 0.353570E-01 - total : 0.118555E+02 - cputime/step: 0.150526E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.726588E-01 0.125274E-02 - dot products : 0.156385E+01 0.269630E-01 - geodesic : 0.166476E+01 0.287027E-01 - ffm_dgemm : 0.315138E+00 0.543341E-02 - fmf_dgemm : 0.123256E+01 0.212510E-01 - m_diagonalize : 0.304492E-01 0.524985E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205523E+00 0.354350E-02 - local pseudopotentials : 0.602961E-03 0.103959E-04 - non-local pseudopotentials : 0.188369E+01 0.324774E-01 - hartree potentials : 0.755024E-02 0.130177E-03 - ion-ion interaction : 0.887997E+00 0.153103E-01 - structure factors : 0.640402E-01 0.110414E-02 - phase factors : 0.557899E-04 0.961896E-06 - masking and packing : 0.315931E+00 0.544709E-02 - queue fft : 0.282984E+01 0.487903E-01 - queue fft (serial) : 0.151511E+01 0.261225E-01 - queue fft (message passing): 0.109469E+01 0.188740E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:38 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996197251117 48.00000000000001 3.8027488834302403E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.360 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.743 beta= 97.945 gamma= 88.946 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64189587 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085160092E+03 -0.20336E-06 0.14815E-04 - 20 -0.2085160095E+03 -0.29002E-08 0.81122E-08 - 30 -0.2085160095E+03 -0.94172E-09 0.56659E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085160095E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419344929E+02 ( 0.50403E+00/electron) - hartree energy : 0.4594458590E+02 ( 0.95718E+00/electron) - exc-corr energy : -0.5249421657E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021434965E+03 ( -0.96259E+01/ion) - - kinetic (planewave) : 0.1473962542E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439714967E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247639838E+01 ( -0.67659E-01/electron) - V_Coul (planewave) : 0.9188917179E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6787284016E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358611661E+00 - - orbital energies: - 0.7054868E+00 ( 19.197eV) - 0.6091173E+00 ( 16.575eV) - 0.5788546E+00 ( 15.752eV) - 0.5617720E+00 ( 15.287eV) - 0.5557973E+00 ( 15.124eV) - 0.5454868E+00 ( 14.844eV) - 0.5435596E+00 ( 14.791eV) - 0.5433431E+00 ( 14.785eV) - 0.5299921E+00 ( 14.422eV) - 0.5151796E+00 ( 14.019eV) - 0.5067979E+00 ( 13.791eV) - 0.4943015E+00 ( 13.451eV) - 0.4728525E+00 ( 12.867eV) - 0.4662042E+00 ( 12.686eV) - 0.4636947E+00 ( 12.618eV) - 0.4333686E+00 ( 11.793eV) - 0.4245861E+00 ( 11.554eV) - 0.4196593E+00 ( 11.420eV) - 0.4020257E+00 ( 10.940eV) - 0.3913537E+00 ( 10.649eV) - 0.3615307E+00 ( 9.838eV) - 0.3547997E+00 ( 9.655eV) - 0.3394819E+00 ( 9.238eV) - 0.3274847E+00 ( 8.911eV) - 0.3210217E+00 ( 8.736eV) - 0.3188129E+00 ( 8.675eV) - 0.3157973E+00 ( 8.593eV) - 0.2987484E+00 ( 8.129eV) - 0.2731859E+00 ( 7.434eV) - 0.2342252E+00 ( 6.374eV) - 0.2101547E+00 ( 5.719eV) - 0.2039306E+00 ( 5.549eV) - 0.1825156E+00 ( 4.967eV) - 0.1822727E+00 ( 4.960eV) - 0.1693310E+00 ( 4.608eV) - 0.1564580E+00 ( 4.257eV) - -0.5603575E-01 ( -1.525eV) - -0.9238894E-01 ( -2.514eV) - -0.1150441E+00 ( -3.131eV) - -0.1292030E+00 ( -3.516eV) - -0.1358905E+00 ( -3.698eV) - -0.1432905E+00 ( -3.899eV) - -0.1734039E+00 ( -4.719eV) - -0.2273491E+00 ( -6.187eV) - -0.2526568E+00 ( -6.875eV) - -0.2833646E+00 ( -7.711eV) - -0.3096500E+00 ( -8.426eV) - -0.3981827E+00 ( -10.835eV) - - Total PSPW energy : -0.2085160095E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308843E+01 - main loop : 0.790441E+01 - epilogue : 0.364389E-01 - total : 0.110293E+02 - cputime/step: 0.149140E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.639746E-01 0.120707E-02 - dot products : 0.143905E+01 0.271520E-01 - geodesic : 0.129521E+01 0.244379E-01 - ffm_dgemm : 0.275935E+00 0.520633E-02 - fmf_dgemm : 0.107197E+01 0.202259E-01 - m_diagonalize : 0.276332E-01 0.521381E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187228E+00 0.353260E-02 - local pseudopotentials : 0.570059E-03 0.107558E-04 - non-local pseudopotentials : 0.190574E+01 0.359573E-01 - hartree potentials : 0.728941E-02 0.137536E-03 - ion-ion interaction : 0.886190E+00 0.167206E-01 - structure factors : 0.650983E-01 0.122827E-02 - phase factors : 0.557899E-04 0.105264E-05 - masking and packing : 0.259156E+00 0.488974E-02 - queue fft : 0.243298E+01 0.459053E-01 - queue fft (serial) : 0.133825E+01 0.252500E-01 - queue fft (message passing): 0.901959E+00 0.170181E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.360 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.743 beta= 97.945 gamma= 88.946 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64191897 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085160136E+03 -0.18755E-08 0.28302E-06 - 20 -0.2085160136E+03 -0.84123E-09 0.24892E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085160136E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419102594E+02 ( 0.50398E+00/electron) - hartree energy : 0.4594489124E+02 ( 0.95719E+00/electron) - exc-corr energy : -0.5249382601E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021406574E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1473943123E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439734960E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.3247237608E+01 ( -0.67651E-01/electron) - V_Coul (planewave) : 0.9188978248E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6787233517E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358754448E+00 - - orbital energies: - 0.7054508E+00 ( 19.196eV) - 0.6090916E+00 ( 16.574eV) - 0.5788187E+00 ( 15.751eV) - 0.5617417E+00 ( 15.286eV) - 0.5557697E+00 ( 15.123eV) - 0.5454646E+00 ( 14.843eV) - 0.5435328E+00 ( 14.790eV) - 0.5433168E+00 ( 14.785eV) - 0.5299579E+00 ( 14.421eV) - 0.5151493E+00 ( 14.018eV) - 0.5067625E+00 ( 13.790eV) - 0.4942769E+00 ( 13.450eV) - 0.4728232E+00 ( 12.866eV) - 0.4661729E+00 ( 12.685eV) - 0.4636741E+00 ( 12.617eV) - 0.4333412E+00 ( 11.792eV) - 0.4245622E+00 ( 11.553eV) - 0.4196331E+00 ( 11.419eV) - 0.4020027E+00 ( 10.939eV) - 0.3913334E+00 ( 10.649eV) - 0.3615008E+00 ( 9.837eV) - 0.3547703E+00 ( 9.654eV) - 0.3394557E+00 ( 9.237eV) - 0.3274586E+00 ( 8.911eV) - 0.3209992E+00 ( 8.735eV) - 0.3187904E+00 ( 8.675eV) - 0.3157793E+00 ( 8.593eV) - 0.2987259E+00 ( 8.129eV) - 0.2731508E+00 ( 7.433eV) - 0.2342082E+00 ( 6.373eV) - 0.2101401E+00 ( 5.718eV) - 0.2039082E+00 ( 5.549eV) - 0.1825030E+00 ( 4.966eV) - 0.1822527E+00 ( 4.959eV) - 0.1693062E+00 ( 4.607eV) - 0.1564385E+00 ( 4.257eV) - -0.5607826E-01 ( -1.526eV) - -0.9241788E-01 ( -2.515eV) - -0.1150718E+00 ( -3.131eV) - -0.1292368E+00 ( -3.517eV) - -0.1359278E+00 ( -3.699eV) - -0.1433077E+00 ( -3.900eV) - -0.1734359E+00 ( -4.719eV) - -0.2273746E+00 ( -6.187eV) - -0.2526654E+00 ( -6.875eV) - -0.2833786E+00 ( -7.711eV) - -0.3096624E+00 ( -8.426eV) - -0.3981936E+00 ( -10.835eV) - - Total PSPW energy : -0.2085160136E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307843E+01 - main loop : 0.436933E+01 - epilogue : 0.349951E-01 - total : 0.748275E+01 - cputime/step: 0.156047E+00 ( 28 evalulations, 12 linesearches) - - -Time spent doing total step - FFTs : 0.366044E-01 0.130730E-02 - dot products : 0.732924E+00 0.261759E-01 - geodesic : 0.727318E+00 0.259757E-01 - ffm_dgemm : 0.151496E+00 0.541058E-02 - fmf_dgemm : 0.577441E+00 0.206229E-01 - m_diagonalize : 0.153570E-01 0.548465E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.999491E-01 0.356961E-02 - local pseudopotentials : 0.602961E-03 0.215343E-04 - non-local pseudopotentials : 0.937626E+00 0.334866E-01 - hartree potentials : 0.358820E-02 0.128150E-03 - ion-ion interaction : 0.591569E+00 0.211275E-01 - structure factors : 0.381505E-01 0.136252E-02 - phase factors : 0.488758E-04 0.174556E-05 - masking and packing : 0.162874E+00 0.581694E-02 - queue fft : 0.134396E+01 0.479985E-01 - queue fft (serial) : 0.724341E+00 0.258693E-01 - queue fft (message passing): 0.521136E+00 0.186120E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:57 2011 <<< -warning: line search wanted E= -208.517930 found E= -208.506538 Giving up search, set alpha= 0.02 - - -------- - Step 90 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98648093 5.50541151 3.05272919 - 2 Si 14.0000 4.37375456 6.30431459 6.56963349 - 3 Si 14.0000 1.97752342 10.00301704 3.33555409 - 4 Si 14.0000 3.38271207 1.80670907 6.28680860 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24793128 9.15015692 8.74058709 - 7 Mg 12.0000 4.11230421 2.65956919 0.88177559 - 8 O 8.0000 0.10879689 8.30551445 1.64524529 - 9 O 8.0000 5.25143859 3.50421166 7.97711739 - 10 O 8.0000 3.49242264 7.26007550 3.45327948 - 11 O 8.0000 1.86781284 4.54965061 6.16908320 - 12 O 8.0000 0.60154929 5.82459708 9.56331559 - 13 O 8.0000 4.75868620 5.98512902 0.05904709 - 14 O 8.0000 1.27090475 2.10877961 2.34142089 - 15 O 8.0000 4.08933074 9.70094650 7.28094179 - 16 O 8.0000 4.61024322 11.31350861 3.58147473 - 17 O 8.0000 0.74999227 0.49621750 6.04088795 - 18 O 8.0000 0.12928076 7.71518285 5.62177020 - 19 O 8.0000 5.23095473 4.09454326 4.00059249 - 20 H 1.0000 5.57460050 9.27229116 4.86140452 - 21 H 1.0000 -0.21436501 2.53743495 4.76095817 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.123 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.722 9.622 > - a= 6.721 b= 10.965 c= 9.745 - alpha= 85.753 beta= 97.940 gamma= 88.954 - omega= 709.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.123 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.359 0.722 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.010 0.573 -0.044 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.753 beta= 97.940 gamma= 88.954 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64187963 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085159560E+03 -0.10970E-07 0.11057E-05 - 20 -0.2085159560E+03 -0.73489E-09 0.34992E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085159560E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419132081E+02 ( 0.50399E+00/electron) - hartree energy : 0.4594538734E+02 ( 0.95720E+00/electron) - exc-corr energy : -0.5249382104E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021404040E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1473941267E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439742887E+03 ( -0.29995E+01/electron) - V_nl (planewave) : -0.3246956265E+01 ( -0.67645E-01/electron) - V_Coul (planewave) : 0.9189077468E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6787233555E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358732376E+00 - - orbital energies: - 0.7054747E+00 ( 19.197eV) - 0.6090805E+00 ( 16.574eV) - 0.5788368E+00 ( 15.751eV) - 0.5617279E+00 ( 15.286eV) - 0.5557679E+00 ( 15.123eV) - 0.5454618E+00 ( 14.843eV) - 0.5435407E+00 ( 14.791eV) - 0.5433031E+00 ( 14.784eV) - 0.5299576E+00 ( 14.421eV) - 0.5151287E+00 ( 14.017eV) - 0.5067775E+00 ( 13.790eV) - 0.4942861E+00 ( 13.450eV) - 0.4728483E+00 ( 12.867eV) - 0.4661887E+00 ( 12.686eV) - 0.4636687E+00 ( 12.617eV) - 0.4333413E+00 ( 11.792eV) - 0.4245728E+00 ( 11.553eV) - 0.4196169E+00 ( 11.418eV) - 0.4020192E+00 ( 10.940eV) - 0.3913330E+00 ( 10.649eV) - 0.3615087E+00 ( 9.837eV) - 0.3548076E+00 ( 9.655eV) - 0.3394439E+00 ( 9.237eV) - 0.3274486E+00 ( 8.910eV) - 0.3210345E+00 ( 8.736eV) - 0.3187964E+00 ( 8.675eV) - 0.3157618E+00 ( 8.592eV) - 0.2987271E+00 ( 8.129eV) - 0.2731645E+00 ( 7.433eV) - 0.2342072E+00 ( 6.373eV) - 0.2101477E+00 ( 5.718eV) - 0.2039011E+00 ( 5.548eV) - 0.1824909E+00 ( 4.966eV) - 0.1822341E+00 ( 4.959eV) - 0.1693380E+00 ( 4.608eV) - 0.1564417E+00 ( 4.257eV) - -0.5605509E-01 ( -1.525eV) - -0.9243525E-01 ( -2.515eV) - -0.1150706E+00 ( -3.131eV) - -0.1292347E+00 ( -3.517eV) - -0.1359261E+00 ( -3.699eV) - -0.1432936E+00 ( -3.899eV) - -0.1734129E+00 ( -4.719eV) - -0.2273649E+00 ( -6.187eV) - -0.2526770E+00 ( -6.876eV) - -0.2833734E+00 ( -7.711eV) - -0.3096888E+00 ( -8.427eV) - -0.3981935E+00 ( -10.835eV) - - Total PSPW energy : -0.2085159560E+03 + 0.7051845E+00 ( 19.189eV) + 0.6115516E+00 ( 16.641eV) + 0.5778429E+00 ( 15.724eV) + 0.5627712E+00 ( 15.314eV) + 0.5564219E+00 ( 15.141eV) + 0.5466740E+00 ( 14.876eV) + 0.5415430E+00 ( 14.736eV) + 0.5413528E+00 ( 14.731eV) + 0.5283966E+00 ( 14.379eV) + 0.5144042E+00 ( 13.998eV) + 0.5053843E+00 ( 13.752eV) + 0.4964894E+00 ( 13.510eV) + 0.4706185E+00 ( 12.806eV) + 0.4644883E+00 ( 12.639eV) + 0.4636575E+00 ( 12.617eV) + 0.4302926E+00 ( 11.709eV) + 0.4253567E+00 ( 11.575eV) + 0.4184952E+00 ( 11.388eV) + 0.4018280E+00 ( 10.934eV) + 0.3879166E+00 ( 10.556eV) + 0.3606768E+00 ( 9.815eV) + 0.3535866E+00 ( 9.622eV) + 0.3409066E+00 ( 9.277eV) + 0.3264185E+00 ( 8.882eV) + 0.3205755E+00 ( 8.723eV) + 0.3199499E+00 ( 8.706eV) + 0.3155261E+00 ( 8.586eV) + 0.2989497E+00 ( 8.135eV) + 0.2730483E+00 ( 7.430eV) + 0.2338095E+00 ( 6.362eV) + 0.2115035E+00 ( 5.755eV) + 0.2030459E+00 ( 5.525eV) + 0.1848494E+00 ( 5.030eV) + 0.1819460E+00 ( 4.951eV) + 0.1657666E+00 ( 4.511eV) + 0.1524165E+00 ( 4.147eV) + -0.5897254E-01 ( -1.605eV) + -0.9371248E-01 ( -2.550eV) + -0.1142085E+00 ( -3.108eV) + -0.1275886E+00 ( -3.472eV) + -0.1368914E+00 ( -3.725eV) + -0.1424262E+00 ( -3.876eV) + -0.1749190E+00 ( -4.760eV) + -0.2281903E+00 ( -6.209eV) + -0.2524831E+00 ( -6.870eV) + -0.2839280E+00 ( -7.726eV) + -0.3137475E+00 ( -8.538eV) + -0.3992550E+00 ( -10.864eV) + + Total PSPW energy : -0.2085214378E+03 === Spin Contamination === @@ -115642,32 +124314,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00248 0.00175 0.00042 ) - 2 Si ( 0.00248 -0.00175 -0.00042 ) - 3 Si ( 0.00243 -0.00540 -0.00020 ) - 4 Si ( -0.00243 0.00540 0.00020 ) + 1 Si ( -0.00337 0.00171 0.00628 ) + 2 Si ( 0.00337 -0.00171 -0.00628 ) + 3 Si ( 0.00246 -0.00518 -0.00116 ) + 4 Si ( -0.00246 0.00518 0.00116 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00102 -0.00370 -0.00461 ) - 7 Mg ( 0.00102 0.00370 0.00461 ) - 8 O ( 0.00148 -0.00183 0.00314 ) - 9 O ( -0.00148 0.00183 -0.00314 ) - 10 O ( -0.00065 0.00527 -0.00573 ) - 11 O ( 0.00065 -0.00527 0.00573 ) - 12 O ( -0.00247 0.00783 -0.00499 ) - 13 O ( 0.00247 -0.00783 0.00499 ) - 14 O ( -0.00069 0.00837 0.00039 ) - 15 O ( 0.00069 -0.00837 -0.00039 ) - 16 O ( -0.00383 0.00236 0.00137 ) - 17 O ( 0.00383 -0.00236 -0.00137 ) - 18 O ( 0.00388 -0.00405 0.00637 ) - 19 O ( -0.00388 0.00405 -0.00637 ) - 20 H ( 0.00043 0.00021 0.00051 ) - 21 H ( -0.00043 -0.00021 -0.00051 ) + 6 Mg ( -0.00340 -0.00234 -0.00158 ) + 7 Mg ( 0.00340 0.00234 0.00158 ) + 8 O ( -0.00180 0.00518 -0.00693 ) + 9 O ( 0.00180 -0.00518 0.00693 ) + 10 O ( 0.00570 0.00401 -0.00860 ) + 11 O ( -0.00570 -0.00401 0.00860 ) + 12 O ( -0.00194 -0.00629 -0.00319 ) + 13 O ( 0.00194 0.00629 0.00319 ) + 14 O ( -0.00287 0.00255 -0.00164 ) + 15 O ( 0.00287 -0.00255 0.00164 ) + 16 O ( -0.00100 -0.01035 0.00203 ) + 17 O ( 0.00100 0.01035 -0.00203 ) + 18 O ( -0.00570 0.00037 -0.01048 ) + 19 O ( 0.00570 -0.00037 0.01048 ) + 20 H ( -0.00180 0.00207 0.00091 ) + 21 H ( 0.00180 -0.00207 -0.00091 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.288051E-01 - |F|/nion = 0.137167E-02 - max|Fatom|= 0.961216E-02 ( 0.494eV/Angstrom) + |F| = 0.358436E-01 + |F|/nion = 0.170684E-02 + max|Fatom|= 0.119410E-01 ( 0.614eV/Angstrom) pseudopotential is not correctly formatted: @@ -115694,23 +124366,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00020 -0.00738 0.00686 ) - ( -0.01453 0.00858 -0.01599 ) - ( 0.01017 -0.01426 0.00169 ) + S = ( -0.00575 -0.00632 0.00913 ) + ( -0.01317 0.00430 -0.01810 ) + ( 0.01336 -0.01613 0.00144 ) =================================================== - |S| = 0.30850E-01 - pressure = 0.349E-02 au - = 0.103E+01 Mbar - = 0.103E+03 GPa - = 0.101E+07 atm + |S| = 0.33416E-01 + pressure = -.711E-05 au + = -.209E-02 Mbar + = -.209E+00 GPa + = -.206E+04 atm - dE/da = -0.00006 - dE/db = 0.00858 - dE/dc = -0.00047 - dE/dalpha = 0.15793 - dE/dbeta = -0.06854 - dE/dgamma = 0.10297 + dE/da = -0.00600 + dE/db = 0.00430 + dE/dc = -0.00114 + dE/dalpha = 0.17865 + dE/dbeta = -0.09005 + dE/dgamma = 0.09441 output psi filename:/scratch/talc2/talc2.movecs @@ -115719,48 +124391,48 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.307061E+01 - main loop : 0.102913E+02 - epilogue : 0.352349E-01 - total : 0.133971E+02 - cputime/step: 0.270823E+00 ( 38 evalulations, 16 linesearches) + prologue : 0.306062E+01 + main loop : 0.132682E+02 + epilogue : 0.367780E-01 + total : 0.163656E+02 + cputime/step: 0.255157E+00 ( 52 evalulations, 23 linesearches) Time spent doing total step - FFTs : 0.732121E-01 0.192664E-02 - dot products : 0.127330E+01 0.335080E-01 - geodesic : 0.970731E+00 0.255455E-01 - ffm_dgemm : 0.190948E+00 0.502495E-02 - fmf_dgemm : 0.747776E+00 0.196783E-01 - m_diagonalize : 0.194564E-01 0.512010E-03 + FFTs : 0.921788E-01 0.177267E-02 + dot products : 0.192705E+01 0.370586E-01 + geodesic : 0.156221E+01 0.300426E-01 + ffm_dgemm : 0.275789E+00 0.530364E-02 + fmf_dgemm : 0.117534E+01 0.226026E-01 + m_diagonalize : 0.280812E-01 0.540023E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.134346E+00 0.353542E-02 - local pseudopotentials : 0.520420E-02 0.136953E-03 - non-local pseudopotentials : 0.167565E+01 0.440961E-01 - hartree potentials : 0.533080E-02 0.140284E-03 - ion-ion interaction : 0.153663E+01 0.404377E-01 - structure factors : 0.619881E-01 0.163127E-02 - phase factors : 0.560284E-04 0.147443E-05 - masking and packing : 0.202779E+00 0.533628E-02 - queue fft : 0.174441E+01 0.459055E-01 - queue fft (serial) : 0.964000E+00 0.253684E-01 - queue fft (message passing): 0.641989E+00 0.168945E-01 + exchange correlation : 0.183278E+00 0.352458E-02 + local pseudopotentials : 0.430489E-02 0.827863E-04 + non-local pseudopotentials : 0.257700E+01 0.495576E-01 + hartree potentials : 0.831413E-02 0.159887E-03 + ion-ion interaction : 0.183706E+01 0.353280E-01 + structure factors : 0.851548E-01 0.163759E-02 + phase factors : 0.710487E-04 0.136632E-05 + masking and packing : 0.252525E+00 0.485624E-02 + queue fft : 0.245174E+01 0.471489E-01 + queue fft (serial) : 0.130166E+01 0.250318E-01 + queue fft (message passing): 0.937275E+00 0.180245E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:17:10 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:51:57 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 90 -208.51595599 1.8D-03 0.15793 0.04189 0.00004 0.00016 5182.9 +@ 89 -208.52143778 3.9D-03 0.17865 0.04946 0.00006 0.00034 6221.6 ok ok - Forcing step in negative mode 1 eval=-7.0D+03 grad=-1.4D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-8.8D-01 grad=-2.0D-04 step= 9.0D-03 + Forcing step in negative mode 1 eval=-3.4D+02 grad=-9.8D-02 step= 9.0D-03 + Taking step in negative mode 2 eval=-8.0D+00 grad= 1.9D-01 step=-2.3D-02 Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * @@ -115777,7 +124449,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:10 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:51:57 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -115806,6 +124478,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969523115286 48.00000000000000 3.0476884714403241E-004 number of processors used: 1 processor grid : 1 x 1 @@ -115862,20 +124536,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.726 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.964 c= 9.745 - alpha= 85.730 beta= 97.966 gamma= 88.916 - omega= 709.1 + lattice: a1=< 6.722 0.151 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.402 0.799 9.610 > + reciprocal: b1=< 0.935 0.000 0.136 > + b2=< -0.013 0.573 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.724 b= 10.963 c= 9.745 + alpha= 85.297 beta= 98.163 gamma= 88.714 + omega= 708.3 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64215126 + madelung= 1.64273414 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -115890,86 +124564,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:13 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:52:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085156757E+03 -0.26857E-04 0.67795E-02 - 20 -0.2085157215E+03 -0.51729E-06 0.23518E-05 - 30 -0.2085157229E+03 -0.30556E-07 0.64169E-07 - 40 -0.2085157230E+03 -0.17121E-08 0.13774E-08 - 50 -0.2085157230E+03 -0.80108E-09 0.36201E-10 + 10 -0.2085075046E+03 -0.14927E-03 0.23710E-01 + 20 -0.2085077842E+03 -0.24748E-05 0.85754E-05 + 30 -0.2085077902E+03 -0.93294E-07 0.18523E-06 + 40 -0.2085077904E+03 -0.26654E-08 0.51115E-08 + 50 -0.2085077904E+03 -0.74058E-09 0.37830E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:52:16 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085157230E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419105223E+02 ( 0.50398E+00/electron) - hartree energy : 0.4605874825E+02 ( 0.95956E+00/electron) - exc-corr energy : -0.5249159679E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020262543E+03 ( -0.96203E+01/ion) + total energy : -0.2085077904E+03 ( -0.99289E+01/ion) + total orbital energy: 0.2423480397E+02 ( 0.50489E+00/electron) + hartree energy : 0.4586690395E+02 ( 0.95556E+00/electron) + exc-corr energy : -0.5250216363E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2022562096E+03 ( -0.96312E+01/ion) - kinetic (planewave) : 0.1473936434E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1442018217E+03 ( -0.30042E+01/electron) - V_nl (planewave) : -0.3248441893E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9211749650E+02 ( 0.19191E+01/electron) - V_xc. (planewave) : -0.6786982409E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358745216E+00 + kinetic (planewave) : 0.1474348675E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1437873107E+03 ( -0.29956E+01/electron) + V_nl (planewave) : -0.3263877876E+01 ( -0.67997E-01/electron) + V_Coul (planewave) : 0.9173380790E+02 ( 0.19111E+01/electron) + V_xc. (planewave) : -0.6788268284E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8356236595E+00 orbital energies: - 0.7046741E+00 ( 19.175eV) - 0.6097186E+00 ( 16.591eV) - 0.5801633E+00 ( 15.787eV) - 0.5612520E+00 ( 15.273eV) - 0.5560493E+00 ( 15.131eV) - 0.5458625E+00 ( 14.854eV) - 0.5440927E+00 ( 14.806eV) - 0.5432498E+00 ( 14.783eV) - 0.5300852E+00 ( 14.424eV) - 0.5159316E+00 ( 14.039eV) - 0.5066951E+00 ( 13.788eV) - 0.4937843E+00 ( 13.437eV) - 0.4736712E+00 ( 12.889eV) - 0.4663037E+00 ( 12.689eV) - 0.4636579E+00 ( 12.617eV) - 0.4342655E+00 ( 11.817eV) - 0.4244102E+00 ( 11.549eV) - 0.4192810E+00 ( 11.409eV) - 0.4020709E+00 ( 10.941eV) - 0.3910624E+00 ( 10.641eV) - 0.3611326E+00 ( 9.827eV) - 0.3541030E+00 ( 9.636eV) - 0.3389281E+00 ( 9.223eV) - 0.3275596E+00 ( 8.913eV) - 0.3214253E+00 ( 8.746eV) - 0.3187114E+00 ( 8.673eV) - 0.3162114E+00 ( 8.605eV) - 0.2983043E+00 ( 8.117eV) - 0.2727678E+00 ( 7.422eV) - 0.2344089E+00 ( 6.379eV) - 0.2092732E+00 ( 5.695eV) - 0.2036074E+00 ( 5.540eV) - 0.1825363E+00 ( 4.967eV) - 0.1815898E+00 ( 4.941eV) - 0.1693229E+00 ( 4.608eV) - 0.1555458E+00 ( 4.233eV) - -0.5652793E-01 ( -1.538eV) - -0.9181313E-01 ( -2.498eV) - -0.1147549E+00 ( -3.123eV) - -0.1291434E+00 ( -3.514eV) - -0.1354847E+00 ( -3.687eV) - -0.1432824E+00 ( -3.899eV) - -0.1731654E+00 ( -4.712eV) - -0.2274464E+00 ( -6.189eV) - -0.2534250E+00 ( -6.896eV) - -0.2829228E+00 ( -7.699eV) - -0.3096888E+00 ( -8.427eV) - -0.3985281E+00 ( -10.845eV) + 0.7042171E+00 ( 19.163eV) + 0.6090873E+00 ( 16.574eV) + 0.5798326E+00 ( 15.778eV) + 0.5638944E+00 ( 15.344eV) + 0.5594469E+00 ( 15.223eV) + 0.5453107E+00 ( 14.839eV) + 0.5452264E+00 ( 14.836eV) + 0.5440599E+00 ( 14.805eV) + 0.5312419E+00 ( 14.456eV) + 0.5173770E+00 ( 14.079eV) + 0.5068998E+00 ( 13.794eV) + 0.4947074E+00 ( 13.462eV) + 0.4703658E+00 ( 12.799eV) + 0.4658028E+00 ( 12.675eV) + 0.4647043E+00 ( 12.645eV) + 0.4324439E+00 ( 11.767eV) + 0.4249237E+00 ( 11.563eV) + 0.4208130E+00 ( 11.451eV) + 0.4025970E+00 ( 10.955eV) + 0.3911763E+00 ( 10.645eV) + 0.3612965E+00 ( 9.831eV) + 0.3547114E+00 ( 9.652eV) + 0.3400026E+00 ( 9.252eV) + 0.3282738E+00 ( 8.933eV) + 0.3200511E+00 ( 8.709eV) + 0.3199598E+00 ( 8.707eV) + 0.3171834E+00 ( 8.631eV) + 0.2999845E+00 ( 8.163eV) + 0.2740070E+00 ( 7.456eV) + 0.2355108E+00 ( 6.409eV) + 0.2100529E+00 ( 5.716eV) + 0.2045457E+00 ( 5.566eV) + 0.1844887E+00 ( 5.020eV) + 0.1835347E+00 ( 4.994eV) + 0.1670335E+00 ( 4.545eV) + 0.1553327E+00 ( 4.227eV) + -0.5524212E-01 ( -1.503eV) + -0.9236715E-01 ( -2.513eV) + -0.1136927E+00 ( -3.094eV) + -0.1276101E+00 ( -3.472eV) + -0.1355468E+00 ( -3.688eV) + -0.1441608E+00 ( -3.923eV) + -0.1741206E+00 ( -4.738eV) + -0.2274157E+00 ( -6.188eV) + -0.2509033E+00 ( -6.827eV) + -0.2848726E+00 ( -7.752eV) + -0.3085706E+00 ( -8.397eV) + -0.3981926E+00 ( -10.835eV) - Total PSPW energy : -0.2085157230E+03 + Total PSPW energy : -0.2085077904E+03 === Spin Contamination === @@ -116005,43 +124679,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307879E+01 - main loop : 0.149236E+02 - epilogue : 0.356410E-01 - total : 0.180381E+02 - cputime/step: 0.147759E+00 ( 101 evalulations, 43 linesearches) + prologue : 0.305832E+01 + main loop : 0.158052E+02 + epilogue : 0.363889E-01 + total : 0.188999E+02 + cputime/step: 0.159649E+00 ( 99 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.123226E+00 0.122006E-02 - dot products : 0.275758E+01 0.273027E-01 - geodesic : 0.287174E+01 0.284331E-01 - ffm_dgemm : 0.530134E+00 0.524885E-02 - fmf_dgemm : 0.209114E+01 0.207043E-01 - m_diagonalize : 0.511484E-01 0.506420E-03 + FFTs : 0.122947E+00 0.124188E-02 + dot products : 0.310404E+01 0.313540E-01 + geodesic : 0.290280E+01 0.293212E-01 + ffm_dgemm : 0.508873E+00 0.514013E-02 + fmf_dgemm : 0.220438E+01 0.222665E-01 + m_diagonalize : 0.503526E-01 0.508612E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.357591E+00 0.354051E-02 - local pseudopotentials : 0.583172E-03 0.577398E-05 - non-local pseudopotentials : 0.330469E+01 0.327197E-01 - hartree potentials : 0.132730E-01 0.131416E-03 - ion-ion interaction : 0.147900E+01 0.146436E-01 - structure factors : 0.109500E+00 0.108416E-02 - phase factors : 0.557899E-04 0.552376E-06 - masking and packing : 0.526005E+00 0.520797E-02 - queue fft : 0.477595E+01 0.472866E-01 - queue fft (serial) : 0.259059E+01 0.256494E-01 - queue fft (message passing): 0.182513E+01 0.180706E-01 + exchange correlation : 0.351145E+00 0.354691E-02 + local pseudopotentials : 0.543118E-03 0.548604E-05 + non-local pseudopotentials : 0.403624E+01 0.407701E-01 + hartree potentials : 0.156894E-01 0.158479E-03 + ion-ion interaction : 0.147905E+01 0.149399E-01 + structure factors : 0.120646E+00 0.121865E-02 + phase factors : 0.629425E-04 0.635783E-06 + masking and packing : 0.437376E+00 0.441794E-02 + queue fft : 0.462889E+01 0.467565E-01 + queue fft (serial) : 0.248890E+01 0.251404E-01 + queue fft (message passing): 0.174484E+01 0.176247E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:17:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:52:16 2011 <<< Line search: - step= 0.50 grad=-1.8D-03 hess= 4.5D-03 energy= -208.515723 mode=bracket - new step= 0.20 predicted energy= -208.516133 + step= 0.50 grad=-1.1D-02 hess= 7.6D-02 energy= -208.507790 mode=bracket + new step= 0.07 predicted energy= -208.521825 **************************************************** * * * NWPW PSPW Calculation * @@ -116057,7 +124731,286 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:52:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978902221352 48.00000000000000 2.1097778648027088E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.130 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.371 0.704 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.857 beta= 98.004 gamma= 88.895 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64182734 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:52:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085146275E+03 -0.10943E-03 0.17451E-01 + 20 -0.2085148326E+03 -0.17617E-05 0.60955E-05 + 30 -0.2085148368E+03 -0.64460E-07 0.12222E-06 + 40 -0.2085148370E+03 -0.17317E-08 0.37545E-08 + 50 -0.2085148370E+03 -0.88150E-09 0.15075E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:52:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085148370E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414884530E+02 ( 0.50310E+00/electron) + hartree energy : 0.4600542229E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5250322308E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020397657E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474494662E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441602804E+03 ( -0.30033E+01/electron) + V_nl (planewave) : -0.3266456286E+01 ( -0.68051E-01/electron) + V_Coul (planewave) : 0.9201084458E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6788472879E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362229045E+00 + + orbital energies: + 0.7050326E+00 ( 19.185eV) + 0.6111453E+00 ( 16.630eV) + 0.5781036E+00 ( 15.731eV) + 0.5627074E+00 ( 15.312eV) + 0.5564903E+00 ( 15.143eV) + 0.5465406E+00 ( 14.872eV) + 0.5422434E+00 ( 14.755eV) + 0.5419443E+00 ( 14.747eV) + 0.5287633E+00 ( 14.388eV) + 0.5148349E+00 ( 14.009eV) + 0.5055660E+00 ( 13.757eV) + 0.4963041E+00 ( 13.505eV) + 0.4708759E+00 ( 12.813eV) + 0.4645247E+00 ( 12.640eV) + 0.4639333E+00 ( 12.624eV) + 0.4305437E+00 ( 11.716eV) + 0.4251473E+00 ( 11.569eV) + 0.4188381E+00 ( 11.397eV) + 0.4021031E+00 ( 10.942eV) + 0.3885491E+00 ( 10.573eV) + 0.3607827E+00 ( 9.817eV) + 0.3539170E+00 ( 9.631eV) + 0.3407698E+00 ( 9.273eV) + 0.3267151E+00 ( 8.890eV) + 0.3204764E+00 ( 8.721eV) + 0.3199889E+00 ( 8.707eV) + 0.3158233E+00 ( 8.594eV) + 0.2991457E+00 ( 8.140eV) + 0.2730906E+00 ( 7.431eV) + 0.2340488E+00 ( 6.369eV) + 0.2113323E+00 ( 5.751eV) + 0.2032329E+00 ( 5.530eV) + 0.1848442E+00 ( 5.030eV) + 0.1821712E+00 ( 4.957eV) + 0.1660142E+00 ( 4.518eV) + 0.1528691E+00 ( 4.160eV) + -0.5853591E-01 ( -1.593eV) + -0.9359825E-01 ( -2.547eV) + -0.1141961E+00 ( -3.107eV) + -0.1276029E+00 ( -3.472eV) + -0.1367558E+00 ( -3.721eV) + -0.1427146E+00 ( -3.883eV) + -0.1748773E+00 ( -4.759eV) + -0.2281312E+00 ( -6.208eV) + -0.2522801E+00 ( -6.865eV) + -0.2841137E+00 ( -7.731eV) + -0.3130502E+00 ( -8.519eV) + -0.3991346E+00 ( -10.861eV) + + Total PSPW energy : -0.2085148370E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306329E+01 + main loop : 0.153602E+02 + epilogue : 0.375118E-01 + total : 0.184610E+02 + cputime/step: 0.161687E+00 ( 95 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118446E+00 0.124680E-02 + dot products : 0.312566E+01 0.329017E-01 + geodesic : 0.273306E+01 0.287691E-01 + ffm_dgemm : 0.499882E+00 0.526192E-02 + fmf_dgemm : 0.207451E+01 0.218370E-01 + m_diagonalize : 0.502403E-01 0.528845E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335300E+00 0.352947E-02 + local pseudopotentials : 0.553846E-03 0.582996E-05 + non-local pseudopotentials : 0.400666E+01 0.421754E-01 + hartree potentials : 0.150871E-01 0.158812E-03 + ion-ion interaction : 0.148032E+01 0.155824E-01 + structure factors : 0.119828E+00 0.126135E-02 + phase factors : 0.581741E-04 0.612359E-06 + masking and packing : 0.422752E+00 0.445002E-02 + queue fft : 0.443391E+01 0.466728E-01 + queue fft (serial) : 0.236941E+01 0.249412E-01 + queue fft (message passing): 0.167095E+01 0.175889E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:52:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:52:34 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -116142,20 +125095,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.721 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.361 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > + lattice: a1=< 6.719 0.127 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.367 0.692 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.744 beta= 97.950 gamma= 88.939 - omega= 709.0 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.927 beta= 97.984 gamma= 88.918 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198731 + madelung= 1.64171868 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -116170,85 +125123,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:52:37 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085161141E+03 -0.97628E-05 0.24755E-02 - 20 -0.2085161307E+03 -0.18707E-06 0.85055E-06 - 30 -0.2085161313E+03 -0.10857E-07 0.23425E-07 - 40 -0.2085161313E+03 -0.90742E-09 0.47768E-09 + 10 -0.2085200012E+03 -0.20514E-05 0.28006E-03 + 20 -0.2085200050E+03 -0.37275E-07 0.14365E-06 + 30 -0.2085200051E+03 -0.12740E-08 0.29567E-08 + 40 -0.2085200051E+03 -0.69790E-09 0.14491E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:52:49 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085161313E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419117534E+02 ( 0.50398E+00/electron) - hartree energy : 0.4598948178E+02 ( 0.95811E+00/electron) - exc-corr energy : -0.5249296576E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020962374E+03 ( -0.96236E+01/ion) + total energy : -0.2085200051E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2413799055E+02 ( 0.50287E+00/electron) + hartree energy : 0.4602734193E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250443039E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020126260E+03 ( -0.96196E+01/ion) - kinetic (planewave) : 0.1473939996E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440625932E+03 ( -0.30013E+01/electron) - V_nl (planewave) : -0.3247816191E+01 ( -0.67663E-01/electron) - V_Coul (planewave) : 0.9197896355E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787137836E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358740830E+00 + kinetic (planewave) : 0.1474664808E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442200834E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3276688079E+01 ( -0.68264E-01/electron) + V_Coul (planewave) : 0.9205468386E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788640267E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363154093E+00 orbital energies: - 0.7051620E+00 ( 19.189eV) - 0.6093216E+00 ( 16.581eV) - 0.5793451E+00 ( 15.765eV) - 0.5615445E+00 ( 15.281eV) - 0.5558712E+00 ( 15.126eV) - 0.5456240E+00 ( 14.847eV) - 0.5437451E+00 ( 14.796eV) - 0.5432740E+00 ( 14.783eV) - 0.5300144E+00 ( 14.423eV) - 0.5154418E+00 ( 14.026eV) - 0.5067525E+00 ( 13.790eV) - 0.4940909E+00 ( 13.445eV) - 0.4731652E+00 ( 12.876eV) - 0.4662367E+00 ( 12.687eV) - 0.4636566E+00 ( 12.617eV) - 0.4337120E+00 ( 11.802eV) - 0.4245045E+00 ( 11.551eV) - 0.4194811E+00 ( 11.415eV) - 0.4020417E+00 ( 10.940eV) - 0.3912286E+00 ( 10.646eV) - 0.3613562E+00 ( 9.833eV) - 0.3545259E+00 ( 9.647eV) - 0.3392383E+00 ( 9.231eV) - 0.3274830E+00 ( 8.911eV) - 0.3211914E+00 ( 8.740eV) - 0.3187753E+00 ( 8.674eV) - 0.3159444E+00 ( 8.597eV) - 0.2985534E+00 ( 8.124eV) - 0.2730063E+00 ( 7.429eV) - 0.2342877E+00 ( 6.375eV) - 0.2097984E+00 ( 5.709eV) - 0.2037806E+00 ( 5.545eV) - 0.1825098E+00 ( 4.966eV) - 0.1819749E+00 ( 4.952eV) - 0.1693360E+00 ( 4.608eV) - 0.1560853E+00 ( 4.247eV) - -0.5623926E-01 ( -1.530eV) - -0.9218658E-01 ( -2.509eV) - -0.1149491E+00 ( -3.128eV) - -0.1291903E+00 ( -3.515eV) - -0.1357485E+00 ( -3.694eV) - -0.1432846E+00 ( -3.899eV) - -0.1733101E+00 ( -4.716eV) - -0.2273957E+00 ( -6.188eV) - -0.2529734E+00 ( -6.884eV) - -0.2831858E+00 ( -7.706eV) - -0.3096886E+00 ( -8.427eV) - -0.3983209E+00 ( -10.839eV) + 0.7051475E+00 ( 19.188eV) + 0.6114517E+00 ( 16.639eV) + 0.5779163E+00 ( 15.726eV) + 0.5627805E+00 ( 15.314eV) + 0.5564332E+00 ( 15.141eV) + 0.5466562E+00 ( 14.875eV) + 0.5416513E+00 ( 14.739eV) + 0.5414211E+00 ( 14.733eV) + 0.5284815E+00 ( 14.381eV) + 0.5145538E+00 ( 14.002eV) + 0.5054238E+00 ( 13.753eV) + 0.4964406E+00 ( 13.509eV) + 0.4707548E+00 ( 12.810eV) + 0.4645168E+00 ( 12.640eV) + 0.4637136E+00 ( 12.618eV) + 0.4303495E+00 ( 11.710eV) + 0.4253361E+00 ( 11.574eV) + 0.4185686E+00 ( 11.390eV) + 0.4018684E+00 ( 10.935eV) + 0.3880503E+00 ( 10.559eV) + 0.3606743E+00 ( 9.815eV) + 0.3535869E+00 ( 9.622eV) + 0.3408735E+00 ( 9.276eV) + 0.3264638E+00 ( 8.884eV) + 0.3205713E+00 ( 8.723eV) + 0.3199611E+00 ( 8.707eV) + 0.3156101E+00 ( 8.588eV) + 0.2989836E+00 ( 8.136eV) + 0.2730555E+00 ( 7.430eV) + 0.2338637E+00 ( 6.364eV) + 0.2114716E+00 ( 5.754eV) + 0.2030899E+00 ( 5.526eV) + 0.1848747E+00 ( 5.031eV) + 0.1819949E+00 ( 4.952eV) + 0.1658312E+00 ( 4.513eV) + 0.1525693E+00 ( 4.152eV) + -0.5885436E-01 ( -1.602eV) + -0.9367991E-01 ( -2.549eV) + -0.1142087E+00 ( -3.108eV) + -0.1276029E+00 ( -3.472eV) + -0.1368583E+00 ( -3.724eV) + -0.1425018E+00 ( -3.878eV) + -0.1749009E+00 ( -4.759eV) + -0.2281770E+00 ( -6.209eV) + -0.2524406E+00 ( -6.869eV) + -0.2839691E+00 ( -7.727eV) + -0.3135781E+00 ( -8.533eV) + -0.3992241E+00 ( -10.864eV) - Total PSPW energy : -0.2085161313E+03 + Total PSPW energy : -0.2085200051E+03 === Spin Contamination === @@ -116284,40 +125237,2672 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307319E+01 - main loop : 0.130453E+02 - epilogue : 0.359602E-01 - total : 0.161544E+02 - cputime/step: 0.148242E+00 ( 88 evalulations, 39 linesearches) + prologue : 0.304886E+01 + main loop : 0.120319E+02 + epilogue : 0.376451E-01 + total : 0.151184E+02 + cputime/step: 0.167110E+00 ( 72 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.105713E+00 0.120129E-02 - dot products : 0.250094E+01 0.284197E-01 - geodesic : 0.256085E+01 0.291006E-01 - ffm_dgemm : 0.472973E+00 0.537469E-02 - fmf_dgemm : 0.184858E+01 0.210066E-01 - m_diagonalize : 0.464349E-01 0.527669E-03 + FFTs : 0.905714E-01 0.125794E-02 + dot products : 0.239124E+01 0.332117E-01 + geodesic : 0.223510E+01 0.310431E-01 + ffm_dgemm : 0.384000E+00 0.533333E-02 + fmf_dgemm : 0.169327E+01 0.235176E-01 + m_diagonalize : 0.384207E-01 0.533621E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311632E+00 0.354127E-02 - local pseudopotentials : 0.586987E-03 0.667030E-05 - non-local pseudopotentials : 0.299140E+01 0.339931E-01 - hartree potentials : 0.120201E-01 0.136592E-03 - ion-ion interaction : 0.118203E+01 0.134321E-01 - structure factors : 0.930507E-01 0.105739E-02 - phase factors : 0.488758E-04 0.555407E-06 - masking and packing : 0.438333E+00 0.498105E-02 - queue fft : 0.408813E+01 0.464560E-01 - queue fft (serial) : 0.223736E+01 0.254245E-01 - queue fft (message passing): 0.153488E+01 0.174418E-01 + exchange correlation : 0.253977E+00 0.352746E-02 + local pseudopotentials : 0.556946E-03 0.773536E-05 + non-local pseudopotentials : 0.314667E+01 0.437037E-01 + hartree potentials : 0.116467E-01 0.161760E-03 + ion-ion interaction : 0.118310E+01 0.164320E-01 + structure factors : 0.934756E-01 0.129827E-02 + phase factors : 0.598431E-04 0.831154E-06 + masking and packing : 0.321025E+00 0.445868E-02 + queue fft : 0.337590E+01 0.468875E-01 + queue fft (serial) : 0.180769E+01 0.251068E-01 + queue fft (message passing): 0.127737E+01 0.177412E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:17:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:52:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:52:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.684 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.973 beta= 97.970 gamma= 88.933 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64164679 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:52:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085252931E+03 -0.10440E-05 0.12850E-03 + 20 -0.2085252949E+03 -0.16141E-07 0.59379E-07 + 30 -0.2085252950E+03 -0.80135E-09 0.99571E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085252950E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413128279E+02 ( 0.50274E+00/electron) + hartree energy : 0.4604450373E+02 ( 0.95926E+00/electron) + exc-corr energy : -0.5250570426E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019945139E+03 ( -0.96188E+01/ion) + + kinetic (planewave) : 0.1474835668E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442661308E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3287016532E+01 ( -0.68480E-01/electron) + V_Coul (planewave) : 0.9208900745E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788814411E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363798536E+00 + + orbital energies: + 0.7051933E+00 ( 19.189eV) + 0.6116769E+00 ( 16.645eV) + 0.5779365E+00 ( 15.727eV) + 0.5627677E+00 ( 15.314eV) + 0.5564170E+00 ( 15.141eV) + 0.5467424E+00 ( 14.878eV) + 0.5414898E+00 ( 14.735eV) + 0.5410012E+00 ( 14.722eV) + 0.5281473E+00 ( 14.372eV) + 0.5143844E+00 ( 13.997eV) + 0.5052949E+00 ( 13.750eV) + 0.4965474E+00 ( 13.512eV) + 0.4706552E+00 ( 12.807eV) + 0.4644944E+00 ( 12.640eV) + 0.4633933E+00 ( 12.610eV) + 0.4301747E+00 ( 11.706eV) + 0.4252738E+00 ( 11.572eV) + 0.4184516E+00 ( 11.387eV) + 0.4018321E+00 ( 10.934eV) + 0.3875761E+00 ( 10.547eV) + 0.3605785E+00 ( 9.812eV) + 0.3535296E+00 ( 9.620eV) + 0.3409771E+00 ( 9.279eV) + 0.3264785E+00 ( 8.884eV) + 0.3205726E+00 ( 8.723eV) + 0.3199772E+00 ( 8.707eV) + 0.3153779E+00 ( 8.582eV) + 0.2989256E+00 ( 8.134eV) + 0.2730091E+00 ( 7.429eV) + 0.2337644E+00 ( 6.361eV) + 0.2115680E+00 ( 5.757eV) + 0.2030002E+00 ( 5.524eV) + 0.1848720E+00 ( 5.031eV) + 0.1819405E+00 ( 4.951eV) + 0.1656520E+00 ( 4.508eV) + 0.1523747E+00 ( 4.146eV) + -0.5904002E-01 ( -1.607eV) + -0.9380747E-01 ( -2.553eV) + -0.1141612E+00 ( -3.107eV) + -0.1275886E+00 ( -3.472eV) + -0.1368843E+00 ( -3.725eV) + -0.1423573E+00 ( -3.874eV) + -0.1748874E+00 ( -4.759eV) + -0.2281867E+00 ( -6.209eV) + -0.2525183E+00 ( -6.871eV) + -0.2838617E+00 ( -7.724eV) + -0.3138571E+00 ( -8.541eV) + -0.3992564E+00 ( -10.864eV) + + Total PSPW energy : -0.2085252950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304719E+01 + main loop : 0.104345E+02 + epilogue : 0.374320E-01 + total : 0.135191E+02 + cputime/step: 0.155738E+00 ( 67 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.838659E-01 0.125173E-02 + dot products : 0.209265E+01 0.312335E-01 + geodesic : 0.195887E+01 0.292369E-01 + ffm_dgemm : 0.340169E+00 0.507714E-02 + fmf_dgemm : 0.144351E+01 0.215449E-01 + m_diagonalize : 0.346224E-01 0.516753E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.236171E+00 0.352494E-02 + local pseudopotentials : 0.566006E-03 0.844785E-05 + non-local pseudopotentials : 0.263142E+01 0.392749E-01 + hartree potentials : 0.104470E-01 0.155926E-03 + ion-ion interaction : 0.887540E+00 0.132469E-01 + structure factors : 0.760882E-01 0.113564E-02 + phase factors : 0.660419E-04 0.985701E-06 + masking and packing : 0.298494E+00 0.445514E-02 + queue fft : 0.308884E+01 0.461022E-01 + queue fft (serial) : 0.167692E+01 0.250286E-01 + queue fft (message passing): 0.114600E+01 0.171046E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995965759216 47.99999999999999 4.0342407842786088E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.123 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.676 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.020 beta= 97.957 gamma= 88.948 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64157532 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232568E+03 -0.71461E-06 0.12033E-03 + 20 -0.2085232581E+03 -0.12137E-07 0.41322E-07 + 30 -0.2085232581E+03 -0.86679E-09 0.77637E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232581E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412497630E+02 ( 0.50260E+00/electron) + hartree energy : 0.4605423417E+02 ( 0.95946E+00/electron) + exc-corr energy : -0.5250541081E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019763870E+03 ( -0.96179E+01/ion) + + kinetic (planewave) : 0.1474782356E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442914046E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3282525552E+01 ( -0.68386E-01/electron) + V_Coul (planewave) : 0.9210846835E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6788779751E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364167011E+00 + + orbital energies: + 0.7052789E+00 ( 19.192eV) + 0.6118379E+00 ( 16.649eV) + 0.5778081E+00 ( 15.723eV) + 0.5627093E+00 ( 15.312eV) + 0.5563316E+00 ( 15.139eV) + 0.5468397E+00 ( 14.880eV) + 0.5412665E+00 ( 14.729eV) + 0.5408292E+00 ( 14.717eV) + 0.5279609E+00 ( 14.367eV) + 0.5141364E+00 ( 13.990eV) + 0.5051597E+00 ( 13.746eV) + 0.4966305E+00 ( 13.514eV) + 0.4707518E+00 ( 12.810eV) + 0.4644469E+00 ( 12.638eV) + 0.4632521E+00 ( 12.606eV) + 0.4300340E+00 ( 11.702eV) + 0.4253299E+00 ( 11.574eV) + 0.4183218E+00 ( 11.383eV) + 0.4017974E+00 ( 10.934eV) + 0.3873810E+00 ( 10.541eV) + 0.3605582E+00 ( 9.811eV) + 0.3535254E+00 ( 9.620eV) + 0.3411757E+00 ( 9.284eV) + 0.3263504E+00 ( 8.881eV) + 0.3206752E+00 ( 8.726eV) + 0.3199304E+00 ( 8.706eV) + 0.3152646E+00 ( 8.579eV) + 0.2988609E+00 ( 8.132eV) + 0.2729792E+00 ( 7.428eV) + 0.2336405E+00 ( 6.358eV) + 0.2116965E+00 ( 5.761eV) + 0.2028862E+00 ( 5.521eV) + 0.1849429E+00 ( 5.033eV) + 0.1818263E+00 ( 4.948eV) + 0.1655733E+00 ( 4.506eV) + 0.1521422E+00 ( 4.140eV) + -0.5932998E-01 ( -1.614eV) + -0.9394936E-01 ( -2.557eV) + -0.1142131E+00 ( -3.108eV) + -0.1276179E+00 ( -3.473eV) + -0.1369965E+00 ( -3.728eV) + -0.1422657E+00 ( -3.871eV) + -0.1749571E+00 ( -4.761eV) + -0.2282576E+00 ( -6.211eV) + -0.2526513E+00 ( -6.875eV) + -0.2838093E+00 ( -7.723eV) + -0.3142439E+00 ( -8.551eV) + -0.3993516E+00 ( -10.867eV) + + Total PSPW energy : -0.2085232581E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305893E+01 + main loop : 0.996666E+01 + epilogue : 0.359540E-01 + total : 0.130616E+02 + cputime/step: 0.158201E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.793996E-01 0.126031E-02 + dot products : 0.194253E+01 0.308338E-01 + geodesic : 0.176678E+01 0.280442E-01 + ffm_dgemm : 0.333546E+00 0.529438E-02 + fmf_dgemm : 0.143436E+01 0.227676E-01 + m_diagonalize : 0.334089E-01 0.530300E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221959E+00 0.352315E-02 + local pseudopotentials : 0.579119E-03 0.919236E-05 + non-local pseudopotentials : 0.258605E+01 0.410485E-01 + hartree potentials : 0.998688E-02 0.158522E-03 + ion-ion interaction : 0.887581E+00 0.140886E-01 + structure factors : 0.745676E-01 0.118361E-02 + phase factors : 0.739098E-04 0.117317E-05 + masking and packing : 0.284660E+00 0.451842E-02 + queue fft : 0.293419E+01 0.465744E-01 + queue fft (serial) : 0.157493E+01 0.249990E-01 + queue fft (message passing): 0.110534E+01 0.175451E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:16 2011 <<< +warning: line search wanted E= -208.521825 found E= -208.514837 Flipped sign to alpha=-0.02 + + -------- + Step 90 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98322685 5.47972690 3.02815826 + 2 Si 14.0000 4.37137358 6.29558598 6.59629415 + 3 Si 14.0000 1.97091416 10.00309626 3.34431276 + 4 Si 14.0000 3.38368626 1.77221662 6.28013965 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26142300 9.12939174 8.75738991 + 7 Mg 12.0000 4.09317742 2.64592114 0.86706250 + 8 O 8.0000 0.10202245 8.30392679 1.66235712 + 9 O 8.0000 5.25257798 3.47138609 7.96209530 + 10 O 8.0000 3.44935782 7.25552945 3.49175050 + 11 O 8.0000 1.90524261 4.51978343 6.13270191 + 12 O 8.0000 0.60198677 5.80496742 9.55283943 + 13 O 8.0000 4.75261366 5.97034546 0.07161298 + 14 O 8.0000 1.27260210 2.10070198 2.34250145 + 15 O 8.0000 4.08199833 9.67461090 7.28195096 + 16 O 8.0000 4.60417466 11.31120124 3.58611895 + 17 O 8.0000 0.75042577 0.46411164 6.03833346 + 18 O 8.0000 0.14232784 7.68492584 5.65477339 + 19 O 8.0000 5.21227258 4.09038704 3.96967902 + 20 H 1.0000 5.61442969 9.20233533 4.87156247 + 21 H 1.0000 -0.25982926 2.57297755 4.75288994 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.684 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.973 beta= 97.970 gamma= 88.933 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.684 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.973 beta= 97.970 gamma= 88.933 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64164679 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085252934E+03 -0.86707E-06 0.12148E-03 + 20 -0.2085252949E+03 -0.13639E-07 0.49264E-07 + 30 -0.2085252950E+03 -0.87773E-09 0.85706E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085252950E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413125293E+02 ( 0.50273E+00/electron) + hartree energy : 0.4604447461E+02 ( 0.95926E+00/electron) + exc-corr energy : -0.5250570613E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019945139E+03 ( -0.96188E+01/ion) + + kinetic (planewave) : 0.1474836281E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442660657E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3287111895E+01 ( -0.68481E-01/electron) + V_Coul (planewave) : 0.9208894922E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788814672E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363801240E+00 + + orbital energies: + 0.7051965E+00 ( 19.190eV) + 0.6116768E+00 ( 16.645eV) + 0.5779364E+00 ( 15.727eV) + 0.5627677E+00 ( 15.314eV) + 0.5564172E+00 ( 15.141eV) + 0.5467425E+00 ( 14.878eV) + 0.5414894E+00 ( 14.735eV) + 0.5410011E+00 ( 14.722eV) + 0.5281466E+00 ( 14.372eV) + 0.5143842E+00 ( 13.997eV) + 0.5052943E+00 ( 13.750eV) + 0.4965473E+00 ( 13.512eV) + 0.4706550E+00 ( 12.807eV) + 0.4644939E+00 ( 12.640eV) + 0.4633929E+00 ( 12.610eV) + 0.4301743E+00 ( 11.706eV) + 0.4252731E+00 ( 11.572eV) + 0.4184515E+00 ( 11.387eV) + 0.4018323E+00 ( 10.935eV) + 0.3875752E+00 ( 10.547eV) + 0.3605781E+00 ( 9.812eV) + 0.3535293E+00 ( 9.620eV) + 0.3409769E+00 ( 9.279eV) + 0.3264784E+00 ( 8.884eV) + 0.3205720E+00 ( 8.723eV) + 0.3199770E+00 ( 8.707eV) + 0.3153773E+00 ( 8.582eV) + 0.2989255E+00 ( 8.134eV) + 0.2730089E+00 ( 7.429eV) + 0.2337644E+00 ( 6.361eV) + 0.2115674E+00 ( 5.757eV) + 0.2029991E+00 ( 5.524eV) + 0.1848718E+00 ( 5.031eV) + 0.1819398E+00 ( 4.951eV) + 0.1656509E+00 ( 4.508eV) + 0.1523737E+00 ( 4.146eV) + -0.5904106E-01 ( -1.607eV) + -0.9380756E-01 ( -2.553eV) + -0.1141619E+00 ( -3.107eV) + -0.1275883E+00 ( -3.472eV) + -0.1368850E+00 ( -3.725eV) + -0.1423574E+00 ( -3.874eV) + -0.1748879E+00 ( -4.759eV) + -0.2281872E+00 ( -6.209eV) + -0.2525185E+00 ( -6.871eV) + -0.2838626E+00 ( -7.724eV) + -0.3138576E+00 ( -8.541eV) + -0.3992572E+00 ( -10.864eV) + + Total PSPW energy : -0.2085252950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00360 0.00177 0.00644 ) + 2 Si ( 0.00360 -0.00177 -0.00644 ) + 3 Si ( 0.00234 -0.00557 -0.00038 ) + 4 Si ( -0.00234 0.00557 0.00038 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00342 -0.00236 -0.00151 ) + 7 Mg ( 0.00342 0.00236 0.00151 ) + 8 O ( -0.00238 0.00468 -0.00624 ) + 9 O ( 0.00238 -0.00468 0.00624 ) + 10 O ( 0.00654 0.00558 -0.01137 ) + 11 O ( -0.00654 -0.00558 0.01137 ) + 12 O ( -0.00188 -0.00670 -0.00329 ) + 13 O ( 0.00188 0.00670 0.00329 ) + 14 O ( -0.00324 0.00240 -0.00112 ) + 15 O ( 0.00324 -0.00240 0.00112 ) + 16 O ( 0.00060 -0.00864 -0.00317 ) + 17 O ( -0.00060 0.00864 0.00317 ) + 18 O ( -0.00748 -0.00180 -0.00591 ) + 19 O ( 0.00748 0.00180 0.00591 ) + 20 H ( -0.00183 0.00196 0.00113 ) + 21 H ( 0.00183 -0.00196 -0.00113 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.359980E-01 + |F|/nion = 0.171419E-02 + max|Fatom|= 0.142542E-01 ( 0.733eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00566 -0.00677 0.00981 ) + ( -0.01385 0.00451 -0.01815 ) + ( 0.01412 -0.01611 0.00035 ) + =================================================== + |S| = 0.34275E-01 + pressure = -.270E-03 au + = -.794E-01 Mbar + = -.794E+01 GPa + = -.783E+05 atm + + + dE/da = -0.00592 + dE/db = 0.00451 + dE/dc = -0.00231 + dE/dalpha = 0.17844 + dE/dbeta = -0.09515 + dE/dgamma = 0.09933 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305021E+01 + main loop : 0.140309E+02 + epilogue : 0.377550E-01 + total : 0.171189E+02 + cputime/step: 0.226305E+00 ( 62 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.104085E+00 0.167879E-02 + dot products : 0.203497E+01 0.328222E-01 + geodesic : 0.179363E+01 0.289295E-01 + ffm_dgemm : 0.325592E+00 0.525148E-02 + fmf_dgemm : 0.134319E+01 0.216644E-01 + m_diagonalize : 0.327094E-01 0.527570E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218893E+00 0.353054E-02 + local pseudopotentials : 0.439072E-02 0.708180E-04 + non-local pseudopotentials : 0.257908E+01 0.415980E-01 + hartree potentials : 0.926924E-02 0.149504E-03 + ion-ion interaction : 0.183762E+01 0.296391E-01 + structure factors : 0.853784E-01 0.137707E-02 + phase factors : 0.548363E-04 0.884456E-06 + masking and packing : 0.291445E+00 0.470073E-02 + queue fft : 0.282543E+01 0.455714E-01 + queue fft (serial) : 0.156555E+01 0.252507E-01 + queue fft (message passing): 0.102349E+01 0.165079E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 90 -208.52529498 -3.9D-03 0.17844 0.04974 0.00007 0.00041 6317.8 + ok ok + + Taking step in negative mode 1 eval=-1.3D+01 grad=-2.0D-01 step= 1.6D-02 + Taking step in negative mode 2 eval=-5.2D+00 grad= 2.3D-01 step=-4.4D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99895405113676 48.00000000000000 1.0459488632434955E-003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.148 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.404 1.028 9.588 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.013 0.573 -0.063 > + b3=< 0.000 0.000 0.655 > + lattice: a= 6.726 b= 10.962 c= 9.745 + alpha= 83.944 beta= 98.145 gamma= 88.736 + omega= 706.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64418863 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084810768E+03 -0.67242E-03 0.10168E+00 + 20 -0.2084823000E+03 -0.10417E-04 0.37300E-04 + 30 -0.2084823253E+03 -0.41167E-06 0.80855E-06 + 40 -0.2084823263E+03 -0.13408E-07 0.22747E-07 + 50 -0.2084823264E+03 -0.85323E-09 0.57729E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084823264E+03 ( -0.99277E+01/ion) + total orbital energy: 0.2438347088E+02 ( 0.50799E+00/electron) + hartree energy : 0.4579025133E+02 ( 0.95396E+00/electron) + exc-corr energy : -0.5251465549E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2024588012E+03 ( -0.96409E+01/ion) + + kinetic (planewave) : 0.1474644807E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1435199362E+03 ( -0.29900E+01/electron) + V_nl (planewave) : -0.3243665445E+01 ( -0.67576E-01/electron) + V_Coul (planewave) : 0.9158050267E+02 ( 0.19079E+01/electron) + V_xc. (planewave) : -0.6789791076E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8346485149E+00 + + orbital energies: + 0.7020193E+00 ( 19.103eV) + 0.6082855E+00 ( 16.552eV) + 0.5822101E+00 ( 15.843eV) + 0.5683736E+00 ( 15.466eV) + 0.5661243E+00 ( 15.405eV) + 0.5509986E+00 ( 14.994eV) + 0.5493055E+00 ( 14.947eV) + 0.5429267E+00 ( 14.774eV) + 0.5348402E+00 ( 14.554eV) + 0.5202892E+00 ( 14.158eV) + 0.5085377E+00 ( 13.838eV) + 0.4909281E+00 ( 13.359eV) + 0.4728816E+00 ( 12.868eV) + 0.4670617E+00 ( 12.709eV) + 0.4645390E+00 ( 12.641eV) + 0.4342568E+00 ( 11.817eV) + 0.4259701E+00 ( 11.591eV) + 0.4239618E+00 ( 11.537eV) + 0.4053746E+00 ( 11.031eV) + 0.3964553E+00 ( 10.788eV) + 0.3616000E+00 ( 9.840eV) + 0.3553187E+00 ( 9.669eV) + 0.3389178E+00 ( 9.222eV) + 0.3310975E+00 ( 9.010eV) + 0.3213676E+00 ( 8.745eV) + 0.3197564E+00 ( 8.701eV) + 0.3175214E+00 ( 8.640eV) + 0.2997348E+00 ( 8.156eV) + 0.2739702E+00 ( 7.455eV) + 0.2386544E+00 ( 6.494eV) + 0.2097915E+00 ( 5.709eV) + 0.2060833E+00 ( 5.608eV) + 0.1857192E+00 ( 5.054eV) + 0.1847355E+00 ( 5.027eV) + 0.1685581E+00 ( 4.587eV) + 0.1582201E+00 ( 4.305eV) + -0.4881803E-01 ( -1.328eV) + -0.8851330E-01 ( -2.409eV) + -0.1123775E+00 ( -3.058eV) + -0.1278601E+00 ( -3.479eV) + -0.1351492E+00 ( -3.678eV) + -0.1459621E+00 ( -3.972eV) + -0.1743757E+00 ( -4.745eV) + -0.2261893E+00 ( -6.155eV) + -0.2496146E+00 ( -6.792eV) + -0.2858955E+00 ( -7.780eV) + -0.3025237E+00 ( -8.232eV) + -0.3973717E+00 ( -10.813eV) + + Total PSPW energy : -0.2084823264E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305700E+01 + main loop : 0.172883E+02 + epilogue : 0.377800E-01 + total : 0.203831E+02 + cputime/step: 0.160077E+00 ( 108 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.133732E+00 0.123826E-02 + dot products : 0.350485E+01 0.324523E-01 + geodesic : 0.340496E+01 0.315274E-01 + ffm_dgemm : 0.566696E+00 0.524719E-02 + fmf_dgemm : 0.245133E+01 0.226975E-01 + m_diagonalize : 0.563693E-01 0.521938E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.380841E+00 0.352630E-02 + local pseudopotentials : 0.563860E-03 0.522093E-05 + non-local pseudopotentials : 0.438092E+01 0.405640E-01 + hartree potentials : 0.172825E-01 0.160023E-03 + ion-ion interaction : 0.147880E+01 0.136926E-01 + structure factors : 0.125178E+00 0.115906E-02 + phase factors : 0.677109E-04 0.626953E-06 + masking and packing : 0.475694E+00 0.440458E-02 + queue fft : 0.502993E+01 0.465734E-01 + queue fft (serial) : 0.270621E+01 0.250575E-01 + queue fft (message passing): 0.189419E+01 0.175388E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:54 2011 <<< + Line search: + step= 0.90 grad=-1.4D-02 hess= 6.9D-02 energy= -208.482326 mode=bracket + new step= 0.10 predicted energy= -208.526021 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99943969630571 47.99999999999999 5.6030369428583526E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.724 9.621 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.742 beta= 97.990 gamma= 88.910 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64190178 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085142400E+03 -0.53240E-03 0.79956E-01 + 20 -0.2085152160E+03 -0.80115E-05 0.28962E-04 + 30 -0.2085152346E+03 -0.28237E-06 0.50161E-06 + 40 -0.2085152353E+03 -0.10156E-07 0.16352E-07 + 50 -0.2085152353E+03 -0.91231E-09 0.45132E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085152353E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415618369E+02 ( 0.50325E+00/electron) + hartree energy : 0.4600554421E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5250427365E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020476506E+03 ( -0.96213E+01/ion) + + kinetic (planewave) : 0.1474548151E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441555399E+03 ( -0.30032E+01/electron) + V_nl (planewave) : -0.3268130434E+01 ( -0.68086E-01/electron) + V_Coul (planewave) : 0.9201108841E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6788604949E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361790785E+00 + + orbital energies: + 0.7047909E+00 ( 19.178eV) + 0.6111460E+00 ( 16.630eV) + 0.5781184E+00 ( 15.732eV) + 0.5626933E+00 ( 15.312eV) + 0.5566674E+00 ( 15.148eV) + 0.5464956E+00 ( 14.871eV) + 0.5427454E+00 ( 14.769eV) + 0.5422692E+00 ( 14.756eV) + 0.5290295E+00 ( 14.396eV) + 0.5150301E+00 ( 14.015eV) + 0.5056392E+00 ( 13.759eV) + 0.4961057E+00 ( 13.500eV) + 0.4710382E+00 ( 12.818eV) + 0.4645884E+00 ( 12.642eV) + 0.4639041E+00 ( 12.624eV) + 0.4305752E+00 ( 11.717eV) + 0.4251994E+00 ( 11.570eV) + 0.4189651E+00 ( 11.401eV) + 0.4021565E+00 ( 10.943eV) + 0.3889852E+00 ( 10.585eV) + 0.3607343E+00 ( 9.816eV) + 0.3537817E+00 ( 9.627eV) + 0.3406750E+00 ( 9.270eV) + 0.3269479E+00 ( 8.897eV) + 0.3203551E+00 ( 8.717eV) + 0.3199217E+00 ( 8.706eV) + 0.3160914E+00 ( 8.601eV) + 0.2990499E+00 ( 8.138eV) + 0.2730380E+00 ( 7.430eV) + 0.2342779E+00 ( 6.375eV) + 0.2113184E+00 ( 5.750eV) + 0.2032980E+00 ( 5.532eV) + 0.1848955E+00 ( 5.031eV) + 0.1822914E+00 ( 4.960eV) + 0.1660898E+00 ( 4.520eV) + 0.1530473E+00 ( 4.165eV) + -0.5809578E-01 ( -1.581eV) + -0.9329579E-01 ( -2.539eV) + -0.1140587E+00 ( -3.104eV) + -0.1276241E+00 ( -3.473eV) + -0.1367847E+00 ( -3.722eV) + -0.1428092E+00 ( -3.886eV) + -0.1749896E+00 ( -4.762eV) + -0.2280589E+00 ( -6.206eV) + -0.2522142E+00 ( -6.863eV) + -0.2841574E+00 ( -7.732eV) + -0.3127022E+00 ( -8.509eV) + -0.3990736E+00 ( -10.859eV) + + Total PSPW energy : -0.2085152353E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306062E+01 + main loop : 0.165016E+02 + epilogue : 0.370879E-01 + total : 0.195993E+02 + cputime/step: 0.152792E+00 ( 108 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.132804E+00 0.122967E-02 + dot products : 0.326892E+01 0.302677E-01 + geodesic : 0.321491E+01 0.297677E-01 + ffm_dgemm : 0.561715E+00 0.520107E-02 + fmf_dgemm : 0.230972E+01 0.213863E-01 + m_diagonalize : 0.555680E-01 0.514518E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.380863E+00 0.352651E-02 + local pseudopotentials : 0.571966E-03 0.529598E-05 + non-local pseudopotentials : 0.403777E+01 0.373868E-01 + hartree potentials : 0.162988E-01 0.150915E-03 + ion-ion interaction : 0.147927E+01 0.136969E-01 + structure factors : 0.121108E+00 0.112137E-02 + phase factors : 0.579357E-04 0.536442E-06 + masking and packing : 0.465705E+00 0.431208E-02 + queue fft : 0.489132E+01 0.452900E-01 + queue fft (serial) : 0.269869E+01 0.249878E-01 + queue fft (message passing): 0.177727E+01 0.164562E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.694 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.916 beta= 97.975 gamma= 88.927 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170967 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215910E+03 -0.56982E-05 0.76170E-03 + 20 -0.2085216015E+03 -0.90973E-07 0.35414E-06 + 30 -0.2085216017E+03 -0.32599E-08 0.59021E-08 + 40 -0.2085216017E+03 -0.81404E-09 0.90221E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216017E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413719227E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603317756E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250506909E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020077966E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474734065E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442345186E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3280801476E+01 ( -0.68350E-01/electron) + V_Coul (planewave) : 0.9206635512E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788724925E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363285094E+00 + + orbital energies: + 0.7051157E+00 ( 19.187eV) + 0.6115279E+00 ( 16.641eV) + 0.5778611E+00 ( 15.725eV) + 0.5627657E+00 ( 15.314eV) + 0.5564656E+00 ( 15.142eV) + 0.5466494E+00 ( 14.875eV) + 0.5416973E+00 ( 14.740eV) + 0.5414536E+00 ( 14.734eV) + 0.5284895E+00 ( 14.381eV) + 0.5144819E+00 ( 14.000eV) + 0.5054143E+00 ( 13.753eV) + 0.4964302E+00 ( 13.509eV) + 0.4706579E+00 ( 12.807eV) + 0.4645100E+00 ( 12.640eV) + 0.4636643E+00 ( 12.617eV) + 0.4303168E+00 ( 11.710eV) + 0.4253613E+00 ( 11.575eV) + 0.4185400E+00 ( 11.389eV) + 0.4018427E+00 ( 10.935eV) + 0.3880532E+00 ( 10.560eV) + 0.3606679E+00 ( 9.814eV) + 0.3535527E+00 ( 9.621eV) + 0.3408761E+00 ( 9.276eV) + 0.3264926E+00 ( 8.884eV) + 0.3205327E+00 ( 8.722eV) + 0.3199365E+00 ( 8.706eV) + 0.3156116E+00 ( 8.588eV) + 0.2989360E+00 ( 8.135eV) + 0.2730385E+00 ( 7.430eV) + 0.2338806E+00 ( 6.364eV) + 0.2114864E+00 ( 5.755eV) + 0.2030740E+00 ( 5.526eV) + 0.1848584E+00 ( 5.030eV) + 0.1819886E+00 ( 4.952eV) + 0.1657947E+00 ( 4.512eV) + 0.1524908E+00 ( 4.150eV) + -0.5883052E-01 ( -1.601eV) + -0.9362543E-01 ( -2.548eV) + -0.1141699E+00 ( -3.107eV) + -0.1275925E+00 ( -3.472eV) + -0.1368870E+00 ( -3.725eV) + -0.1424644E+00 ( -3.877eV) + -0.1749403E+00 ( -4.760eV) + -0.2281662E+00 ( -6.209eV) + -0.2524524E+00 ( -6.870eV) + -0.2839476E+00 ( -7.727eV) + -0.3136147E+00 ( -8.534eV) + -0.3992293E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216017E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305417E+01 + main loop : 0.123547E+02 + epilogue : 0.373259E-01 + total : 0.154462E+02 + cputime/step: 0.162562E+00 ( 76 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.950778E-01 0.125102E-02 + dot products : 0.245765E+01 0.323374E-01 + geodesic : 0.231015E+01 0.303967E-01 + ffm_dgemm : 0.405279E+00 0.533262E-02 + fmf_dgemm : 0.173170E+01 0.227855E-01 + m_diagonalize : 0.407455E-01 0.536125E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268087E+00 0.352747E-02 + local pseudopotentials : 0.559807E-03 0.736588E-05 + non-local pseudopotentials : 0.316883E+01 0.416951E-01 + hartree potentials : 0.118754E-01 0.156255E-03 + ion-ion interaction : 0.118299E+01 0.155657E-01 + structure factors : 0.949090E-01 0.124880E-02 + phase factors : 0.596046E-04 0.784272E-06 + masking and packing : 0.340237E+00 0.447680E-02 + queue fft : 0.354426E+01 0.466350E-01 + queue fft (serial) : 0.190276E+01 0.250364E-01 + queue fft (message passing): 0.133722E+01 0.175950E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995948170262 48.00000000000000 4.0518297382163837E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.124 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.674 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.031 beta= 97.965 gamma= 88.938 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64158447 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232821E+03 -0.25917E-05 0.33876E-03 + 20 -0.2085232869E+03 -0.37920E-07 0.14806E-06 + 30 -0.2085232870E+03 -0.13244E-08 0.22493E-08 + 40 -0.2085232870E+03 -0.95201E-09 0.64129E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232870E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412564494E+02 ( 0.50262E+00/electron) + hartree energy : 0.4605000390E+02 ( 0.95938E+00/electron) + exc-corr energy : -0.5250515773E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019812326E+03 ( -0.96182E+01/ion) + + kinetic (planewave) : 0.1474769599E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442815549E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3282305430E+01 ( -0.68381E-01/electron) + V_Coul (planewave) : 0.9210000779E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6788746235E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364107521E+00 + + orbital energies: + 0.7053165E+00 ( 19.193eV) + 0.6117751E+00 ( 16.647eV) + 0.5778585E+00 ( 15.724eV) + 0.5627291E+00 ( 15.313eV) + 0.5563147E+00 ( 15.138eV) + 0.5468085E+00 ( 14.880eV) + 0.5412318E+00 ( 14.728eV) + 0.5408122E+00 ( 14.716eV) + 0.5279708E+00 ( 14.367eV) + 0.5141742E+00 ( 13.992eV) + 0.5051850E+00 ( 13.747eV) + 0.4966457E+00 ( 13.515eV) + 0.4707180E+00 ( 12.809eV) + 0.4644416E+00 ( 12.638eV) + 0.4633073E+00 ( 12.607eV) + 0.4300788E+00 ( 11.703eV) + 0.4252953E+00 ( 11.573eV) + 0.4183307E+00 ( 11.383eV) + 0.4017952E+00 ( 10.933eV) + 0.3873575E+00 ( 10.541eV) + 0.3605782E+00 ( 9.812eV) + 0.3535723E+00 ( 9.621eV) + 0.3411793E+00 ( 9.284eV) + 0.3263327E+00 ( 8.880eV) + 0.3206734E+00 ( 8.726eV) + 0.3199631E+00 ( 8.707eV) + 0.3152488E+00 ( 8.578eV) + 0.2989192E+00 ( 8.134eV) + 0.2730042E+00 ( 7.429eV) + 0.2336264E+00 ( 6.357eV) + 0.2116651E+00 ( 5.760eV) + 0.2029086E+00 ( 5.521eV) + 0.1849210E+00 ( 5.032eV) + 0.1818402E+00 ( 4.948eV) + 0.1655830E+00 ( 4.506eV) + 0.1521865E+00 ( 4.141eV) + -0.5933673E-01 ( -1.615eV) + -0.9398388E-01 ( -2.557eV) + -0.1142312E+00 ( -3.108eV) + -0.1276095E+00 ( -3.472eV) + -0.1369505E+00 ( -3.727eV) + -0.1422847E+00 ( -3.872eV) + -0.1749046E+00 ( -4.759eV) + -0.2282536E+00 ( -6.211eV) + -0.2526239E+00 ( -6.874eV) + -0.2838229E+00 ( -7.723eV) + -0.3141897E+00 ( -8.550eV) + -0.3993349E+00 ( -10.867eV) + + Total PSPW energy : -0.2085232870E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305718E+01 + main loop : 0.113521E+02 + epilogue : 0.371408E-01 + total : 0.144464E+02 + cputime/step: 0.162173E+00 ( 70 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.879493E-01 0.125642E-02 + dot products : 0.220941E+01 0.315630E-01 + geodesic : 0.197052E+01 0.281502E-01 + ffm_dgemm : 0.370495E+00 0.529279E-02 + fmf_dgemm : 0.157678E+01 0.225254E-01 + m_diagonalize : 0.369182E-01 0.527402E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.246950E+00 0.352786E-02 + local pseudopotentials : 0.562906E-03 0.804152E-05 + non-local pseudopotentials : 0.296684E+01 0.423834E-01 + hartree potentials : 0.110781E-01 0.158259E-03 + ion-ion interaction : 0.118685E+01 0.169550E-01 + structure factors : 0.921264E-01 0.131609E-02 + phase factors : 0.672340E-04 0.960486E-06 + masking and packing : 0.310539E+00 0.443627E-02 + queue fft : 0.324369E+01 0.463385E-01 + queue fft (serial) : 0.174665E+01 0.249522E-01 + queue fft (message passing): 0.121921E+01 0.174172E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995462805649 48.00000000000000 4.5371943514282975E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.694 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.916 beta= 97.975 gamma= 88.927 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170967 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215981E+03 -0.25990E-05 0.33704E-03 + 20 -0.2085216028E+03 -0.36366E-07 0.14584E-06 + 30 -0.2085216028E+03 -0.11868E-08 0.21505E-08 + 40 -0.2085216028E+03 -0.85370E-09 0.58567E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216028E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413707996E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603285307E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250507023E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020080089E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474734284E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442339951E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3280810138E+01 ( -0.68350E-01/electron) + V_Coul (planewave) : 0.9206570614E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788724938E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363292952E+00 + + orbital energies: + 0.7051222E+00 ( 19.188eV) + 0.6115272E+00 ( 16.641eV) + 0.5778478E+00 ( 15.724eV) + 0.5627580E+00 ( 15.314eV) + 0.5564617E+00 ( 15.142eV) + 0.5466464E+00 ( 14.875eV) + 0.5416974E+00 ( 14.740eV) + 0.5414502E+00 ( 14.734eV) + 0.5284884E+00 ( 14.381eV) + 0.5144753E+00 ( 14.000eV) + 0.5054134E+00 ( 13.753eV) + 0.4964332E+00 ( 13.509eV) + 0.4706572E+00 ( 12.807eV) + 0.4645090E+00 ( 12.640eV) + 0.4636675E+00 ( 12.617eV) + 0.4303099E+00 ( 11.709eV) + 0.4253631E+00 ( 11.575eV) + 0.4185393E+00 ( 11.389eV) + 0.4018400E+00 ( 10.935eV) + 0.3880544E+00 ( 10.560eV) + 0.3606651E+00 ( 9.814eV) + 0.3535508E+00 ( 9.621eV) + 0.3408784E+00 ( 9.276eV) + 0.3264919E+00 ( 8.884eV) + 0.3205322E+00 ( 8.722eV) + 0.3199381E+00 ( 8.706eV) + 0.3156104E+00 ( 8.588eV) + 0.2989400E+00 ( 8.135eV) + 0.2730400E+00 ( 7.430eV) + 0.2338790E+00 ( 6.364eV) + 0.2114853E+00 ( 5.755eV) + 0.2030722E+00 ( 5.526eV) + 0.1848579E+00 ( 5.030eV) + 0.1819807E+00 ( 4.952eV) + 0.1657970E+00 ( 4.512eV) + 0.1524927E+00 ( 4.150eV) + -0.5883350E-01 ( -1.601eV) + -0.9362512E-01 ( -2.548eV) + -0.1141729E+00 ( -3.107eV) + -0.1275919E+00 ( -3.472eV) + -0.1368876E+00 ( -3.725eV) + -0.1424668E+00 ( -3.877eV) + -0.1749449E+00 ( -4.761eV) + -0.2281658E+00 ( -6.209eV) + -0.2524601E+00 ( -6.870eV) + -0.2839400E+00 ( -7.726eV) + -0.3136143E+00 ( -8.534eV) + -0.3992304E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305985E+01 + main loop : 0.115981E+02 + epilogue : 0.368521E-01 + total : 0.146948E+02 + cputime/step: 0.163353E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.899346E-01 0.126668E-02 + dot products : 0.227712E+01 0.320720E-01 + geodesic : 0.199919E+01 0.281576E-01 + ffm_dgemm : 0.370523E+00 0.521864E-02 + fmf_dgemm : 0.159759E+01 0.225013E-01 + m_diagonalize : 0.367367E-01 0.517419E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250239E+00 0.352450E-02 + local pseudopotentials : 0.586033E-03 0.825398E-05 + non-local pseudopotentials : 0.305606E+01 0.430431E-01 + hartree potentials : 0.114157E-01 0.160785E-03 + ion-ion interaction : 0.118328E+01 0.166659E-01 + structure factors : 0.932281E-01 0.131307E-02 + phase factors : 0.739098E-04 0.104098E-05 + masking and packing : 0.320726E+00 0.451726E-02 + queue fft : 0.332916E+01 0.468895E-01 + queue fft (serial) : 0.177458E+01 0.249941E-01 + queue fft (message passing): 0.126565E+01 0.178260E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:58 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.694 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.916 beta= 97.975 gamma= 88.927 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170967 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216048E+03 -0.43881E-08 0.83670E-06 + 20 -0.2085216049E+03 -0.73753E-09 0.14921E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216049E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413688905E+02 ( 0.50285E+00/electron) + hartree energy : 0.4603223504E+02 ( 0.95900E+00/electron) + exc-corr energy : -0.5250506530E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020084328E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474733190E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442330324E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3280628385E+01 ( -0.68346E-01/electron) + V_Coul (planewave) : 0.9206447008E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788723923E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363304684E+00 + + orbital energies: + 0.7051291E+00 ( 19.188eV) + 0.6115252E+00 ( 16.641eV) + 0.5778224E+00 ( 15.723eV) + 0.5627416E+00 ( 15.313eV) + 0.5564525E+00 ( 15.142eV) + 0.5466388E+00 ( 14.875eV) + 0.5416983E+00 ( 14.740eV) + 0.5414429E+00 ( 14.734eV) + 0.5284877E+00 ( 14.381eV) + 0.5144626E+00 ( 13.999eV) + 0.5054121E+00 ( 13.753eV) + 0.4964394E+00 ( 13.509eV) + 0.4706550E+00 ( 12.807eV) + 0.4645076E+00 ( 12.640eV) + 0.4636754E+00 ( 12.617eV) + 0.4302971E+00 ( 11.709eV) + 0.4253674E+00 ( 11.575eV) + 0.4185381E+00 ( 11.389eV) + 0.4018331E+00 ( 10.935eV) + 0.3880582E+00 ( 10.560eV) + 0.3606605E+00 ( 9.814eV) + 0.3535481E+00 ( 9.621eV) + 0.3408837E+00 ( 9.276eV) + 0.3264899E+00 ( 8.884eV) + 0.3205325E+00 ( 8.722eV) + 0.3199415E+00 ( 8.706eV) + 0.3156085E+00 ( 8.588eV) + 0.2989484E+00 ( 8.135eV) + 0.2730427E+00 ( 7.430eV) + 0.2338746E+00 ( 6.364eV) + 0.2114844E+00 ( 5.755eV) + 0.2030705E+00 ( 5.526eV) + 0.1848560E+00 ( 5.030eV) + 0.1819661E+00 ( 4.952eV) + 0.1658043E+00 ( 4.512eV) + 0.1524999E+00 ( 4.150eV) + -0.5883648E-01 ( -1.601eV) + -0.9362616E-01 ( -2.548eV) + -0.1141776E+00 ( -3.107eV) + -0.1275923E+00 ( -3.472eV) + -0.1368875E+00 ( -3.725eV) + -0.1424724E+00 ( -3.877eV) + -0.1749523E+00 ( -4.761eV) + -0.2281645E+00 ( -6.209eV) + -0.2524761E+00 ( -6.870eV) + -0.2839234E+00 ( -7.726eV) + -0.3136117E+00 ( -8.534eV) + -0.3992309E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216049E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223050E+00 + main loop : 0.528346E+01 + epilogue : 0.381780E-01 + total : 0.554469E+01 + cputime/step: 0.160105E+00 ( 33 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.423174E-01 0.128235E-02 + dot products : 0.989815E+00 0.299944E-01 + geodesic : 0.924629E+00 0.280191E-01 + ffm_dgemm : 0.165710E+00 0.502151E-02 + fmf_dgemm : 0.703624E+00 0.213220E-01 + m_diagonalize : 0.167322E-01 0.507037E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116448E+00 0.352873E-02 + local pseudopotentials : 0.563145E-03 0.170650E-04 + non-local pseudopotentials : 0.130738E+01 0.396175E-01 + hartree potentials : 0.511289E-02 0.154936E-03 + ion-ion interaction : 0.591519E+00 0.179248E-01 + structure factors : 0.436864E-01 0.132383E-02 + phase factors : 0.669956E-04 0.203017E-05 + masking and packing : 0.150459E+00 0.455937E-02 + queue fft : 0.150847E+01 0.457112E-01 + queue fft (serial) : 0.824418E+00 0.249824E-01 + queue fft (message passing): 0.556903E+00 0.168759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:03 2011 <<< +warning: line search wanted E= -208.526021 found E= -208.515235 Giving up search, set alpha= 0.01 -------- Step 91 @@ -116331,5978 +127916,44 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98486069 5.50798393 3.05293990 - 2 Si 14.0000 4.37423085 6.30449651 6.56902873 - 3 Si 14.0000 1.97764754 10.00153198 3.33563277 - 4 Si 14.0000 3.38144400 1.81094846 6.28633585 + 1 Si 14.0000 0.98272426 5.48160189 3.02839297 + 2 Si 14.0000 4.37140799 6.29889586 6.59563146 + 3 Si 14.0000 1.97092731 10.00449846 3.34407246 + 4 Si 14.0000 3.38320494 1.77599929 6.27995197 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24561810 9.15112666 8.73930841 - 7 Mg 12.0000 4.11347343 2.66135378 0.88266022 - 8 O 8.0000 0.10985151 8.29855867 1.64486104 - 9 O 8.0000 5.24924003 3.51392178 7.97710758 - 10 O 8.0000 3.49251328 7.26290587 3.45209665 - 11 O 8.0000 1.86657826 4.54957457 6.16987197 - 12 O 8.0000 0.59812586 5.83192342 9.56295559 - 13 O 8.0000 4.76096568 5.98055703 0.05901303 - 14 O 8.0000 1.27062696 2.10861139 2.34186439 - 15 O 8.0000 4.08846458 9.70386906 7.28010423 - 16 O 8.0000 4.60827124 11.32096688 3.58128003 - 17 O 8.0000 0.75082030 0.49151357 6.04068859 - 18 O 8.0000 0.13005305 7.70992350 5.62070143 - 19 O 8.0000 5.22903849 4.10255694 4.00126720 - 20 H 1.0000 5.57354030 9.27419007 4.86090732 - 21 H 1.0000 -0.21444876 2.53829038 4.76106131 + 6 Mg 12.0000 1.26060795 9.13367991 8.75677785 + 7 Mg 12.0000 4.09352429 2.64681784 0.86724658 + 8 O 8.0000 0.10186747 8.30462583 1.66207637 + 9 O 8.0000 5.25226477 3.47587192 7.96194806 + 10 O 8.0000 3.44979149 7.25756580 3.49063930 + 11 O 8.0000 1.90434075 4.52293195 6.13338513 + 12 O 8.0000 0.60131895 5.80947266 9.55241607 + 13 O 8.0000 4.75281329 5.97102509 0.07160836 + 14 O 8.0000 1.27237681 2.10268895 2.34195702 + 15 O 8.0000 4.08175543 9.67780880 7.28206741 + 16 O 8.0000 4.60411414 11.31283807 3.58593031 + 17 O 8.0000 0.75001811 0.46765968 6.03809412 + 18 O 8.0000 0.14189511 7.68792210 5.65390872 + 19 O 8.0000 5.21223714 4.09257565 3.97011571 + 20 H 1.0000 5.61397268 9.20599069 4.87126156 + 21 H 1.0000 -0.25984043 2.57450707 4.75276287 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.721 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.361 0.723 9.622 > - a= 6.722 b= 10.965 c= 9.745 - alpha= 85.744 beta= 97.950 gamma= 88.939 - omega= 709.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:44 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.124 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.361 0.723 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.744 beta= 97.950 gamma= 88.939 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198731 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085161313E+03 -0.34569E-09 0.36627E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085161313E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419117560E+02 ( 0.50398E+00/electron) - hartree energy : 0.4598948203E+02 ( 0.95811E+00/electron) - exc-corr energy : -0.5249296576E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020962374E+03 ( -0.96236E+01/ion) - - kinetic (planewave) : 0.1473939994E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1440625935E+03 ( -0.30013E+01/electron) - V_nl (planewave) : -0.3247815974E+01 ( -0.67663E-01/electron) - V_Coul (planewave) : 0.9197896406E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787137835E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358740810E+00 - - orbital energies: - 0.7051620E+00 ( 19.189eV) - 0.6093216E+00 ( 16.581eV) - 0.5793452E+00 ( 15.765eV) - 0.5615445E+00 ( 15.281eV) - 0.5558712E+00 ( 15.126eV) - 0.5456240E+00 ( 14.847eV) - 0.5437451E+00 ( 14.796eV) - 0.5432740E+00 ( 14.783eV) - 0.5300145E+00 ( 14.423eV) - 0.5154418E+00 ( 14.026eV) - 0.5067525E+00 ( 13.790eV) - 0.4940909E+00 ( 13.445eV) - 0.4731652E+00 ( 12.876eV) - 0.4662367E+00 ( 12.687eV) - 0.4636566E+00 ( 12.617eV) - 0.4337120E+00 ( 11.802eV) - 0.4245045E+00 ( 11.551eV) - 0.4194811E+00 ( 11.415eV) - 0.4020417E+00 ( 10.940eV) - 0.3912286E+00 ( 10.646eV) - 0.3613562E+00 ( 9.833eV) - 0.3545259E+00 ( 9.647eV) - 0.3392383E+00 ( 9.231eV) - 0.3274830E+00 ( 8.911eV) - 0.3211914E+00 ( 8.740eV) - 0.3187753E+00 ( 8.674eV) - 0.3159444E+00 ( 8.597eV) - 0.2985534E+00 ( 8.124eV) - 0.2730063E+00 ( 7.429eV) - 0.2342877E+00 ( 6.375eV) - 0.2097984E+00 ( 5.709eV) - 0.2037806E+00 ( 5.545eV) - 0.1825098E+00 ( 4.966eV) - 0.1819749E+00 ( 4.952eV) - 0.1693360E+00 ( 4.608eV) - 0.1560853E+00 ( 4.247eV) - -0.5623926E-01 ( -1.530eV) - -0.9218658E-01 ( -2.509eV) - -0.1149491E+00 ( -3.128eV) - -0.1291903E+00 ( -3.515eV) - -0.1357484E+00 ( -3.694eV) - -0.1432846E+00 ( -3.899eV) - -0.1733100E+00 ( -4.716eV) - -0.2273957E+00 ( -6.188eV) - -0.2529734E+00 ( -6.884eV) - -0.2831857E+00 ( -7.706eV) - -0.3096886E+00 ( -8.427eV) - -0.3983209E+00 ( -10.839eV) - - Total PSPW energy : -0.2085161313E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00167 0.00067 0.00068 ) - 2 Si ( 0.00167 -0.00067 -0.00068 ) - 3 Si ( 0.00244 -0.00439 -0.00050 ) - 4 Si ( -0.00244 0.00439 0.00050 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00001 -0.00394 -0.00455 ) - 7 Mg ( 0.00001 0.00394 0.00455 ) - 8 O ( -0.00032 0.00583 0.00193 ) - 9 O ( 0.00032 -0.00583 -0.00193 ) - 10 O ( -0.00109 0.00441 -0.00478 ) - 11 O ( 0.00109 -0.00441 0.00478 ) - 12 O ( -0.00157 0.00207 -0.00465 ) - 13 O ( 0.00157 -0.00207 0.00465 ) - 14 O ( -0.00089 0.00819 0.00032 ) - 15 O ( 0.00089 -0.00819 -0.00032 ) - 16 O ( -0.00345 -0.00402 0.00114 ) - 17 O ( 0.00345 0.00402 -0.00114 ) - 18 O ( 0.00308 0.00213 0.00633 ) - 19 O ( -0.00308 -0.00213 -0.00633 ) - 20 H ( 0.00072 0.00010 0.00071 ) - 21 H ( -0.00072 -0.00010 -0.00071 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.255997E-01 - |F|/nion = 0.121904E-02 - max|Fatom|= 0.824763E-02 ( 0.424eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00168 -0.00662 0.00627 ) - ( -0.01331 0.00730 -0.01586 ) - ( 0.00933 -0.01413 0.00172 ) - =================================================== - |S| = 0.29284E-01 - pressure = 0.357E-02 au - = 0.105E+01 Mbar - = 0.105E+03 GPa - = 0.104E+07 atm - - - dE/da = 0.00143 - dE/db = 0.00730 - dE/dc = -0.00035 - dE/dalpha = 0.15652 - dE/dbeta = -0.06289 - dE/dgamma = 0.09452 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222223E+00 - main loop : 0.553970E+01 - epilogue : 0.393639E-01 - total : 0.580129E+01 - cputime/step: 0.138493E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333161E-01 0.832903E-02 - dot products : 0.331511E+00 0.828778E-01 - geodesic : 0.415440E-01 0.103860E-01 - ffm_dgemm : 0.133891E-01 0.334728E-02 - fmf_dgemm : 0.379782E-01 0.949454E-02 - m_diagonalize : 0.237417E-02 0.593543E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141129E-01 0.352824E-02 - local pseudopotentials : 0.429773E-02 0.107443E-02 - non-local pseudopotentials : 0.537126E+00 0.134281E+00 - hartree potentials : 0.624180E-03 0.156045E-03 - ion-ion interaction : 0.124105E+01 0.310263E+00 - structure factors : 0.317712E-01 0.794280E-02 - phase factors : 0.581741E-04 0.145435E-04 - masking and packing : 0.462880E-01 0.115720E-01 - queue fft : 0.182887E+00 0.457217E-01 - queue fft (serial) : 0.100618E+00 0.251544E-01 - queue fft (message passing): 0.676210E-01 0.169052E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:17:50 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 91 -208.51613128 -1.8D-04 0.15652 0.03885 0.00026 0.00088 5222.9 - ok ok - - Forcing step in negative mode 1 eval=-8.7D-01 grad= 1.4D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991748336473 47.99999999999999 8.2516635266927096E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.713 0.137 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.377 0.736 9.619 > - reciprocal: b1=< 0.936 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.714 b= 10.961 c= 9.745 - alpha= 85.669 beta= 98.033 gamma= 88.828 - omega= 707.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64164637 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085052488E+03 -0.43424E-05 0.49760E-03 - 20 -0.2085052564E+03 -0.69939E-07 0.22698E-06 - 30 -0.2085052566E+03 -0.29015E-08 0.48583E-08 - 40 -0.2085052566E+03 -0.67199E-09 0.82416E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085052566E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2428929237E+02 ( 0.50603E+00/electron) - hartree energy : 0.4596005394E+02 ( 0.95750E+00/electron) - exc-corr energy : -0.5250769139E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2022171018E+03 ( -0.96294E+01/ion) - - kinetic (planewave) : 0.1474513839E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1439411911E+03 ( -0.29988E+01/electron) - V_nl (planewave) : -0.3250710105E+01 ( -0.67723E-01/electron) - V_Coul (planewave) : 0.9192010788E+02 ( 0.19150E+01/electron) - V_xc. (planewave) : -0.6789029824E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8352725371E+00 - - orbital energies: - 0.7065029E+00 ( 19.225eV) - 0.6103531E+00 ( 16.609eV) - 0.5803088E+00 ( 15.791eV) - 0.5634237E+00 ( 15.332eV) - 0.5579341E+00 ( 15.182eV) - 0.5465121E+00 ( 14.871eV) - 0.5450789E+00 ( 14.832eV) - 0.5447477E+00 ( 14.823eV) - 0.5314589E+00 ( 14.462eV) - 0.5167263E+00 ( 14.061eV) - 0.5077706E+00 ( 13.817eV) - 0.4948521E+00 ( 13.466eV) - 0.4739564E+00 ( 12.897eV) - 0.4671602E+00 ( 12.712eV) - 0.4645113E+00 ( 12.640eV) - 0.4346736E+00 ( 11.828eV) - 0.4255035E+00 ( 11.579eV) - 0.4212255E+00 ( 11.462eV) - 0.4029798E+00 ( 10.966eV) - 0.3922785E+00 ( 10.675eV) - 0.3625182E+00 ( 9.865eV) - 0.3554057E+00 ( 9.671eV) - 0.3403168E+00 ( 9.261eV) - 0.3287115E+00 ( 8.945eV) - 0.3217842E+00 ( 8.756eV) - 0.3196616E+00 ( 8.699eV) - 0.3170211E+00 ( 8.627eV) - 0.2996688E+00 ( 8.154eV) - 0.2743873E+00 ( 7.467eV) - 0.2352140E+00 ( 6.401eV) - 0.2101850E+00 ( 5.719eV) - 0.2047971E+00 ( 5.573eV) - 0.1831876E+00 ( 4.985eV) - 0.1830073E+00 ( 4.980eV) - 0.1698902E+00 ( 4.623eV) - 0.1567657E+00 ( 4.266eV) - -0.5475971E-01 ( -1.490eV) - -0.9076429E-01 ( -2.470eV) - -0.1139673E+00 ( -3.101eV) - -0.1280168E+00 ( -3.484eV) - -0.1343845E+00 ( -3.657eV) - -0.1427249E+00 ( -3.884eV) - -0.1727401E+00 ( -4.701eV) - -0.2268128E+00 ( -6.172eV) - -0.2522353E+00 ( -6.864eV) - -0.2829016E+00 ( -7.698eV) - -0.3086396E+00 ( -8.399eV) - -0.3978870E+00 ( -10.827eV) - - Total PSPW energy : -0.2085052566E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308394E+01 - main loop : 0.116956E+02 - epilogue : 0.356941E-01 - total : 0.148152E+02 - cputime/step: 0.149943E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.950465E-01 0.121855E-02 - dot products : 0.208716E+01 0.267584E-01 - geodesic : 0.209895E+01 0.269096E-01 - ffm_dgemm : 0.412333E+00 0.528632E-02 - fmf_dgemm : 0.169687E+01 0.217548E-01 - m_diagonalize : 0.403776E-01 0.517662E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276019E+00 0.353871E-02 - local pseudopotentials : 0.546932E-03 0.701195E-05 - non-local pseudopotentials : 0.274675E+01 0.352148E-01 - hartree potentials : 0.106914E-01 0.137069E-03 - ion-ion interaction : 0.118280E+01 0.151641E-01 - structure factors : 0.890181E-01 0.114126E-02 - phase factors : 0.658035E-04 0.843635E-06 - masking and packing : 0.401168E+00 0.514317E-02 - queue fft : 0.370134E+01 0.474531E-01 - queue fft (serial) : 0.201809E+01 0.258729E-01 - queue fft (message passing): 0.140308E+01 0.179882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:05 2011 <<< - Line search: - step= 0.90 grad=-7.8D-04 hess= 1.4D-02 energy= -208.505257 mode=bracket - new step= 0.03 predicted energy= -208.516142 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.362 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.741 beta= 97.953 gamma= 88.936 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64197692 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085161442E+03 -0.46731E-05 0.47395E-03 - 20 -0.2085161524E+03 -0.73076E-07 0.24408E-06 - 30 -0.2085161525E+03 -0.29405E-08 0.50805E-08 - 40 -0.2085161525E+03 -0.69376E-09 0.87675E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085161525E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419408413E+02 ( 0.50404E+00/electron) - hartree energy : 0.4598889343E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249347920E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020999052E+03 ( -0.96238E+01/ion) - - kinetic (planewave) : 0.1473965856E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440598924E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3248354862E+01 ( -0.67674E-01/electron) - V_Coul (planewave) : 0.9197778686E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787204111E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358572281E+00 - - orbital energies: - 0.7052017E+00 ( 19.190eV) - 0.6093572E+00 ( 16.582eV) - 0.5793793E+00 ( 15.766eV) - 0.5615943E+00 ( 15.282eV) - 0.5559103E+00 ( 15.127eV) - 0.5456506E+00 ( 14.848eV) - 0.5437796E+00 ( 14.797eV) - 0.5433133E+00 ( 14.784eV) - 0.5300558E+00 ( 14.424eV) - 0.5154825E+00 ( 14.027eV) - 0.5067864E+00 ( 13.790eV) - 0.4941183E+00 ( 13.446eV) - 0.4731932E+00 ( 12.876eV) - 0.4662645E+00 ( 12.688eV) - 0.4636844E+00 ( 12.618eV) - 0.4337388E+00 ( 11.803eV) - 0.4245238E+00 ( 11.552eV) - 0.4195238E+00 ( 11.416eV) - 0.4020678E+00 ( 10.941eV) - 0.3912592E+00 ( 10.647eV) - 0.3613880E+00 ( 9.834eV) - 0.3545466E+00 ( 9.648eV) - 0.3392730E+00 ( 9.232eV) - 0.3275185E+00 ( 8.912eV) - 0.3212036E+00 ( 8.740eV) - 0.3188027E+00 ( 8.675eV) - 0.3159782E+00 ( 8.598eV) - 0.2985882E+00 ( 8.125eV) - 0.2730383E+00 ( 7.430eV) - 0.2343154E+00 ( 6.376eV) - 0.2098125E+00 ( 5.709eV) - 0.2038128E+00 ( 5.546eV) - 0.1825312E+00 ( 4.967eV) - 0.1820079E+00 ( 4.953eV) - 0.1693510E+00 ( 4.608eV) - 0.1561101E+00 ( 4.248eV) - -0.5619166E-01 ( -1.529eV) - -0.9214185E-01 ( -2.507eV) - -0.1149156E+00 ( -3.127eV) - -0.1291520E+00 ( -3.514eV) - -0.1357041E+00 ( -3.693eV) - -0.1432655E+00 ( -3.898eV) - -0.1732897E+00 ( -4.715eV) - -0.2273759E+00 ( -6.187eV) - -0.2529489E+00 ( -6.883eV) - -0.2831758E+00 ( -7.706eV) - -0.3096540E+00 ( -8.426eV) - -0.3983059E+00 ( -10.839eV) - - Total PSPW energy : -0.2085161525E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307030E+01 - main loop : 0.117169E+02 - epilogue : 0.359712E-01 - total : 0.148232E+02 - cputime/step: 0.148315E+00 ( 79 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.962129E-01 0.121788E-02 - dot products : 0.218151E+01 0.276141E-01 - geodesic : 0.217291E+01 0.275052E-01 - ffm_dgemm : 0.413085E+00 0.522893E-02 - fmf_dgemm : 0.162254E+01 0.205385E-01 - m_diagonalize : 0.404551E-01 0.512090E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279333E+00 0.353586E-02 - local pseudopotentials : 0.571966E-03 0.724008E-05 - non-local pseudopotentials : 0.268539E+01 0.339923E-01 - hartree potentials : 0.105762E-01 0.133877E-03 - ion-ion interaction : 0.118260E+01 0.149696E-01 - structure factors : 0.888364E-01 0.112451E-02 - phase factors : 0.550747E-04 0.697148E-06 - masking and packing : 0.400329E+00 0.506745E-02 - queue fft : 0.368500E+01 0.466456E-01 - queue fft (serial) : 0.201394E+01 0.254929E-01 - queue fft (message passing): 0.138647E+01 0.175502E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:20 2011 <<< - - -------- - Step 92 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98454733 5.50819791 3.05292123 - 2 Si 14.0000 4.37384103 6.30494661 6.56895146 - 3 Si 14.0000 1.97741312 10.00165172 3.33560870 - 4 Si 14.0000 3.38097524 1.81149279 6.28626400 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24502547 9.15146897 8.73912770 - 7 Mg 12.0000 4.11336289 2.66167555 0.88274500 - 8 O 8.0000 0.10977510 8.29860983 1.64482950 - 9 O 8.0000 5.24861325 3.51453468 7.97704320 - 10 O 8.0000 3.49222382 7.26318846 3.45195329 - 11 O 8.0000 1.86616454 4.54995605 6.16991940 - 12 O 8.0000 0.59755001 5.83229765 9.56283985 - 13 O 8.0000 4.76083835 5.98084687 0.05903284 - 14 O 8.0000 1.27045495 2.10884646 2.34188336 - 15 O 8.0000 4.08793341 9.70429805 7.27998933 - 16 O 8.0000 4.60786261 11.32124008 3.58124160 - 17 O 8.0000 0.75052575 0.49190443 6.04063109 - 18 O 8.0000 0.12984200 7.71018643 5.62058945 - 19 O 8.0000 5.22854635 4.10295809 4.00128325 - 20 H 1.0000 5.57300475 9.27467404 4.86082282 - 21 H 1.0000 -0.21461639 2.53847048 4.76104988 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.362 0.724 9.622 > - a= 6.721 b= 10.965 c= 9.745 - alpha= 85.741 beta= 97.953 gamma= 88.936 - omega= 709.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:20 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.362 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.965 c= 9.745 - alpha= 85.741 beta= 97.953 gamma= 88.936 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64197692 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085161525E+03 -0.41601E-09 0.31188E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085161525E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419408499E+02 ( 0.50404E+00/electron) - hartree energy : 0.4598889436E+02 ( 0.95810E+00/electron) - exc-corr energy : -0.5249347941E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020999052E+03 ( -0.96238E+01/ion) - - kinetic (planewave) : 0.1473965870E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440598939E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3248355405E+01 ( -0.67674E-01/electron) - V_Coul (planewave) : 0.9197778873E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787204140E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358572238E+00 - - orbital energies: - 0.7052017E+00 ( 19.190eV) - 0.6093572E+00 ( 16.582eV) - 0.5793793E+00 ( 15.766eV) - 0.5615943E+00 ( 15.282eV) - 0.5559103E+00 ( 15.127eV) - 0.5456506E+00 ( 14.848eV) - 0.5437796E+00 ( 14.797eV) - 0.5433133E+00 ( 14.784eV) - 0.5300558E+00 ( 14.424eV) - 0.5154825E+00 ( 14.027eV) - 0.5067864E+00 ( 13.790eV) - 0.4941184E+00 ( 13.446eV) - 0.4731932E+00 ( 12.876eV) - 0.4662645E+00 ( 12.688eV) - 0.4636844E+00 ( 12.618eV) - 0.4337388E+00 ( 11.803eV) - 0.4245238E+00 ( 11.552eV) - 0.4195238E+00 ( 11.416eV) - 0.4020678E+00 ( 10.941eV) - 0.3912592E+00 ( 10.647eV) - 0.3613880E+00 ( 9.834eV) - 0.3545466E+00 ( 9.648eV) - 0.3392730E+00 ( 9.232eV) - 0.3275185E+00 ( 8.912eV) - 0.3212036E+00 ( 8.740eV) - 0.3188027E+00 ( 8.675eV) - 0.3159782E+00 ( 8.598eV) - 0.2985882E+00 ( 8.125eV) - 0.2730383E+00 ( 7.430eV) - 0.2343154E+00 ( 6.376eV) - 0.2098125E+00 ( 5.709eV) - 0.2038128E+00 ( 5.546eV) - 0.1825312E+00 ( 4.967eV) - 0.1820079E+00 ( 4.953eV) - 0.1693510E+00 ( 4.608eV) - 0.1561101E+00 ( 4.248eV) - -0.5619167E-01 ( -1.529eV) - -0.9214181E-01 ( -2.507eV) - -0.1149155E+00 ( -3.127eV) - -0.1291519E+00 ( -3.514eV) - -0.1357041E+00 ( -3.693eV) - -0.1432654E+00 ( -3.898eV) - -0.1732897E+00 ( -4.715eV) - -0.2273759E+00 ( -6.187eV) - -0.2529489E+00 ( -6.883eV) - -0.2831758E+00 ( -7.706eV) - -0.3096540E+00 ( -8.426eV) - -0.3983059E+00 ( -10.839eV) - - Total PSPW energy : -0.2085161525E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00167 0.00065 0.00067 ) - 2 Si ( 0.00167 -0.00065 -0.00067 ) - 3 Si ( 0.00242 -0.00437 -0.00047 ) - 4 Si ( -0.00242 0.00437 0.00047 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00001 -0.00392 -0.00454 ) - 7 Mg ( 0.00001 0.00392 0.00454 ) - 8 O ( -0.00035 0.00579 0.00192 ) - 9 O ( 0.00035 -0.00579 -0.00192 ) - 10 O ( -0.00106 0.00437 -0.00476 ) - 11 O ( 0.00106 -0.00437 0.00476 ) - 12 O ( -0.00156 0.00215 -0.00463 ) - 13 O ( 0.00156 -0.00215 0.00463 ) - 14 O ( -0.00089 0.00819 0.00028 ) - 15 O ( 0.00089 -0.00819 -0.00028 ) - 16 O ( -0.00340 -0.00396 0.00115 ) - 17 O ( 0.00340 0.00396 -0.00115 ) - 18 O ( 0.00305 0.00210 0.00633 ) - 19 O ( -0.00305 -0.00210 -0.00633 ) - 20 H ( 0.00073 0.00012 0.00070 ) - 21 H ( -0.00073 -0.00012 -0.00070 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.254824E-01 - |F|/nion = 0.121345E-02 - max|Fatom|= 0.823846E-02 ( 0.424eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00147 -0.00652 0.00620 ) - ( -0.01314 0.00719 -0.01576 ) - ( 0.00920 -0.01405 0.00163 ) - =================================================== - |S| = 0.28993E-01 - pressure = 0.343E-02 au - = 0.101E+01 Mbar - = 0.101E+03 GPa - = 0.996E+06 atm - - - dE/da = 0.00123 - dE/db = 0.00719 - dE/dc = -0.00043 - dE/dalpha = 0.15554 - dE/dbeta = -0.06203 - dE/dgamma = 0.09332 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221342E+00 - main loop : 0.567792E+01 - epilogue : 0.353849E-01 - total : 0.593464E+01 - cputime/step: 0.113558E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.341830E-01 0.683661E-02 - dot products : 0.373204E+00 0.746408E-01 - geodesic : 0.931189E-01 0.186238E-01 - ffm_dgemm : 0.137491E-01 0.274982E-02 - fmf_dgemm : 0.441792E-01 0.883584E-02 - m_diagonalize : 0.251007E-02 0.502014E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176189E-01 0.352378E-02 - local pseudopotentials : 0.438190E-02 0.876379E-03 - non-local pseudopotentials : 0.565208E+00 0.113042E+00 - hartree potentials : 0.702143E-03 0.140429E-03 - ion-ion interaction : 0.124054E+01 0.248109E+00 - structure factors : 0.319502E-01 0.639005E-02 - phase factors : 0.560284E-04 0.112057E-04 - masking and packing : 0.475266E-01 0.950532E-02 - queue fft : 0.225580E+00 0.451161E-01 - queue fft (serial) : 0.125326E+00 0.250652E-01 - queue fft (message passing): 0.817869E-01 0.163574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:26 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 92 -208.51615255 -2.1D-05 0.15554 0.03862 0.00003 0.00022 5258.5 - ok ok - - Forcing step in negative mode 1 eval=-8.2D-01 grad=-7.6D-04 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987260506655 48.00000000000000 1.2739493345037545E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.151 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.393 0.756 9.615 > - reciprocal: b1=< 0.934 0.000 0.135 > - b2=< -0.013 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.729 b= 10.960 c= 9.745 - alpha= 85.550 beta= 98.117 gamma= 88.714 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64306782 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085082015E+03 -0.15487E-04 0.15164E-02 - 20 -0.2085082300E+03 -0.33254E-06 0.82168E-06 - 30 -0.2085082308E+03 -0.14169E-07 0.27839E-07 - 40 -0.2085082309E+03 -0.84535E-09 0.55045E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085082309E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2419984781E+02 ( 0.50416E+00/electron) - hartree energy : 0.4595320424E+02 ( 0.95736E+00/electron) - exc-corr energy : -0.5249035560E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021322282E+03 ( -0.96253E+01/ion) - - kinetic (planewave) : 0.1473748830E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1439683192E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3245415023E+01 ( -0.67613E-01/electron) - V_Coul (planewave) : 0.9190640848E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6786770940E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8357939472E+00 - - orbital energies: - 0.7048267E+00 ( 19.179eV) - 0.6091305E+00 ( 16.575eV) - 0.5786818E+00 ( 15.747eV) - 0.5627273E+00 ( 15.313eV) - 0.5577140E+00 ( 15.176eV) - 0.5455340E+00 ( 14.845eV) - 0.5441711E+00 ( 14.808eV) - 0.5438581E+00 ( 14.799eV) - 0.5302220E+00 ( 14.428eV) - 0.5154289E+00 ( 14.026eV) - 0.5064868E+00 ( 13.782eV) - 0.4935287E+00 ( 13.430eV) - 0.4726374E+00 ( 12.861eV) - 0.4663420E+00 ( 12.690eV) - 0.4632461E+00 ( 12.606eV) - 0.4340771E+00 ( 11.812eV) - 0.4243071E+00 ( 11.546eV) - 0.4208256E+00 ( 11.451eV) - 0.4017943E+00 ( 10.933eV) - 0.3915401E+00 ( 10.654eV) - 0.3614956E+00 ( 9.837eV) - 0.3538911E+00 ( 9.630eV) - 0.3391933E+00 ( 9.230eV) - 0.3279248E+00 ( 8.923eV) - 0.3205225E+00 ( 8.722eV) - 0.3185912E+00 ( 8.669eV) - 0.3162879E+00 ( 8.607eV) - 0.2988539E+00 ( 8.132eV) - 0.2734016E+00 ( 7.440eV) - 0.2346301E+00 ( 6.385eV) - 0.2091499E+00 ( 5.691eV) - 0.2043712E+00 ( 5.561eV) - 0.1825174E+00 ( 4.967eV) - 0.1822423E+00 ( 4.959eV) - 0.1690439E+00 ( 4.600eV) - 0.1562976E+00 ( 4.253eV) - -0.5664502E-01 ( -1.541eV) - -0.9174176E-01 ( -2.496eV) - -0.1151217E+00 ( -3.133eV) - -0.1296949E+00 ( -3.529eV) - -0.1354143E+00 ( -3.685eV) - -0.1437905E+00 ( -3.913eV) - -0.1737258E+00 ( -4.727eV) - -0.2273546E+00 ( -6.187eV) - -0.2523171E+00 ( -6.866eV) - -0.2835299E+00 ( -7.715eV) - -0.3081455E+00 ( -8.385eV) - -0.3980888E+00 ( -10.833eV) - - Total PSPW energy : -0.2085082309E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308405E+01 - main loop : 0.129736E+02 - epilogue : 0.382562E-01 - total : 0.160959E+02 - cputime/step: 0.147427E+00 ( 88 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106294E+00 0.120788E-02 - dot products : 0.240590E+01 0.273398E-01 - geodesic : 0.238911E+01 0.271490E-01 - ffm_dgemm : 0.461717E+00 0.524678E-02 - fmf_dgemm : 0.184949E+01 0.210169E-01 - m_diagonalize : 0.450139E-01 0.511522E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311388E+00 0.353850E-02 - local pseudopotentials : 0.666857E-03 0.757792E-05 - non-local pseudopotentials : 0.303929E+01 0.345374E-01 - hartree potentials : 0.121975E-01 0.138608E-03 - ion-ion interaction : 0.118264E+01 0.134391E-01 - structure factors : 0.942042E-01 0.107050E-02 - phase factors : 0.562668E-04 0.639395E-06 - masking and packing : 0.432391E+00 0.491353E-02 - queue fft : 0.415037E+01 0.471633E-01 - queue fft (serial) : 0.225645E+01 0.256415E-01 - queue fft (message passing): 0.156735E+01 0.178108E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:42 2011 <<< - Line search: - step= 0.90 grad=-1.6D-03 hess= 1.2D-02 energy= -208.508231 mode=bracket - new step= 0.07 predicted energy= -208.516206 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983880174826 47.99999999999999 1.6119825173888103E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.726 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.964 c= 9.745 - alpha= 85.727 beta= 97.965 gamma= 88.919 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64205932 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062519E+03 -0.12378E-04 0.12845E-02 - 20 -0.2085062744E+03 -0.24787E-06 0.61159E-06 - 30 -0.2085062751E+03 -0.10505E-07 0.19697E-07 - 40 -0.2085062751E+03 -0.74675E-09 0.39912E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062751E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419594983E+02 ( 0.50408E+00/electron) - hartree energy : 0.4597773898E+02 ( 0.95787E+00/electron) - exc-corr energy : -0.5249135474E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021023266E+03 ( -0.96239E+01/ion) - - kinetic (planewave) : 0.1473718932E+03 ( 0.30702E+01/electron) - V_local (planewave) : -0.1440262546E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3235971324E+01 ( -0.67416E-01/electron) - V_Coul (planewave) : 0.9195547795E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6786919545E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8358170659E+00 - - orbital energies: - 0.7051901E+00 ( 19.189eV) - 0.6092097E+00 ( 16.578eV) - 0.5792000E+00 ( 15.761eV) - 0.5618721E+00 ( 15.289eV) - 0.5567026E+00 ( 15.149eV) - 0.5456479E+00 ( 14.848eV) - 0.5440067E+00 ( 14.803eV) - 0.5435328E+00 ( 14.790eV) - 0.5300220E+00 ( 14.423eV) - 0.5154238E+00 ( 14.026eV) - 0.5066683E+00 ( 13.787eV) - 0.4939661E+00 ( 13.442eV) - 0.4730344E+00 ( 12.872eV) - 0.4662611E+00 ( 12.688eV) - 0.4636346E+00 ( 12.616eV) - 0.4338449E+00 ( 11.806eV) - 0.4248248E+00 ( 11.560eV) - 0.4199142E+00 ( 11.427eV) - 0.4021155E+00 ( 10.942eV) - 0.3912423E+00 ( 10.646eV) - 0.3614970E+00 ( 9.837eV) - 0.3546540E+00 ( 9.651eV) - 0.3392168E+00 ( 9.231eV) - 0.3276009E+00 ( 8.915eV) - 0.3213242E+00 ( 8.744eV) - 0.3187770E+00 ( 8.674eV) - 0.3159855E+00 ( 8.598eV) - 0.2985960E+00 ( 8.125eV) - 0.2732115E+00 ( 7.435eV) - 0.2343265E+00 ( 6.376eV) - 0.2097120E+00 ( 5.707eV) - 0.2038068E+00 ( 5.546eV) - 0.1824764E+00 ( 4.965eV) - 0.1819749E+00 ( 4.952eV) - 0.1693680E+00 ( 4.609eV) - 0.1560146E+00 ( 4.245eV) - -0.5630903E-01 ( -1.532eV) - -0.9216614E-01 ( -2.508eV) - -0.1150311E+00 ( -3.130eV) - -0.1292782E+00 ( -3.518eV) - -0.1357601E+00 ( -3.694eV) - -0.1433673E+00 ( -3.901eV) - -0.1733845E+00 ( -4.718eV) - -0.2274263E+00 ( -6.189eV) - -0.2529632E+00 ( -6.884eV) - -0.2832274E+00 ( -7.707eV) - -0.3096321E+00 ( -8.426eV) - -0.3983358E+00 ( -10.839eV) - - Total PSPW energy : -0.2085062751E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309093E+01 - main loop : 0.125915E+02 - epilogue : 0.357289E-01 - total : 0.157181E+02 - cputime/step: 0.146412E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.104026E+00 0.120961E-02 - dot products : 0.230181E+01 0.267652E-01 - geodesic : 0.228872E+01 0.266130E-01 - ffm_dgemm : 0.449880E+00 0.523116E-02 - fmf_dgemm : 0.180325E+01 0.209680E-01 - m_diagonalize : 0.441184E-01 0.513005E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304329E+00 0.353871E-02 - local pseudopotentials : 0.555992E-03 0.646502E-05 - non-local pseudopotentials : 0.294823E+01 0.342818E-01 - hartree potentials : 0.119081E-01 0.138466E-03 - ion-ion interaction : 0.118172E+01 0.137409E-01 - structure factors : 0.930731E-01 0.108225E-02 - phase factors : 0.600815E-04 0.698622E-06 - masking and packing : 0.432276E+00 0.502646E-02 - queue fft : 0.403194E+01 0.468830E-01 - queue fft (serial) : 0.218743E+01 0.254352E-01 - queue fft (message passing): 0.153739E+01 0.178767E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.363 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.738 beta= 97.956 gamma= 88.931 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199751 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085161787E+03 -0.28849E-06 0.22000E-04 - 20 -0.2085161793E+03 -0.66166E-08 0.13252E-07 - 30 -0.2085161793E+03 -0.76020E-09 0.35921E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085161793E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419413732E+02 ( 0.50404E+00/electron) - hartree energy : 0.4598835602E+02 ( 0.95809E+00/electron) - exc-corr energy : -0.5249344922E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021005100E+03 ( -0.96238E+01/ion) - - kinetic (planewave) : 0.1473964999E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440586394E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3248436500E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9197671203E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787199868E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358567718E+00 - - orbital energies: - 0.7051953E+00 ( 19.189eV) - 0.6093552E+00 ( 16.582eV) - 0.5793694E+00 ( 15.766eV) - 0.5616071E+00 ( 15.282eV) - 0.5559174E+00 ( 15.127eV) - 0.5456488E+00 ( 14.848eV) - 0.5437829E+00 ( 14.797eV) - 0.5433194E+00 ( 14.785eV) - 0.5300594E+00 ( 14.424eV) - 0.5154847E+00 ( 14.027eV) - 0.5067848E+00 ( 13.790eV) - 0.4941131E+00 ( 13.446eV) - 0.4731915E+00 ( 12.876eV) - 0.4662618E+00 ( 12.688eV) - 0.4636798E+00 ( 12.617eV) - 0.4337415E+00 ( 11.803eV) - 0.4245143E+00 ( 11.552eV) - 0.4195369E+00 ( 11.416eV) - 0.4020631E+00 ( 10.941eV) - 0.3912641E+00 ( 10.647eV) - 0.3613860E+00 ( 9.834eV) - 0.3545285E+00 ( 9.647eV) - 0.3392750E+00 ( 9.232eV) - 0.3275269E+00 ( 8.913eV) - 0.3211861E+00 ( 8.740eV) - 0.3188009E+00 ( 8.675eV) - 0.3159849E+00 ( 8.598eV) - 0.2985964E+00 ( 8.125eV) - 0.2730376E+00 ( 7.430eV) - 0.2343209E+00 ( 6.376eV) - 0.2098044E+00 ( 5.709eV) - 0.2038234E+00 ( 5.546eV) - 0.1825320E+00 ( 4.967eV) - 0.1820140E+00 ( 4.953eV) - 0.1693423E+00 ( 4.608eV) - 0.1561179E+00 ( 4.248eV) - -0.5620037E-01 ( -1.529eV) - -0.9213228E-01 ( -2.507eV) - -0.1149181E+00 ( -3.127eV) - -0.1291604E+00 ( -3.515eV) - -0.1356976E+00 ( -3.693eV) - -0.1432743E+00 ( -3.899eV) - -0.1732966E+00 ( -4.716eV) - -0.2273746E+00 ( -6.187eV) - -0.2529361E+00 ( -6.883eV) - -0.2831825E+00 ( -7.706eV) - -0.3096250E+00 ( -8.425eV) - -0.3983014E+00 ( -10.838eV) - - Total PSPW energy : -0.2085161793E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307083E+01 - main loop : 0.942134E+01 - epilogue : 0.391171E-01 - total : 0.125313E+02 - cputime/step: 0.147208E+00 ( 64 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.780191E-01 0.121905E-02 - dot products : 0.176753E+01 0.276177E-01 - geodesic : 0.174793E+01 0.273114E-01 - ffm_dgemm : 0.328672E+00 0.513551E-02 - fmf_dgemm : 0.129276E+01 0.201993E-01 - m_diagonalize : 0.319409E-01 0.499077E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226208E+00 0.353450E-02 - local pseudopotentials : 0.542879E-03 0.848249E-05 - non-local pseudopotentials : 0.216440E+01 0.338188E-01 - hartree potentials : 0.856948E-02 0.133898E-03 - ion-ion interaction : 0.887970E+00 0.138745E-01 - structure factors : 0.689538E-01 0.107740E-02 - phase factors : 0.598431E-04 0.935048E-06 - masking and packing : 0.329611E+00 0.515017E-02 - queue fft : 0.299504E+01 0.467975E-01 - queue fft (serial) : 0.163292E+01 0.255143E-01 - queue fft (message passing): 0.113217E+01 0.176902E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:10 2011 <<< -warning: line search wanted E= -208.516206 found E= -208.506275 Backtracked to alpha= 0.02 - - -------- - Step 93 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98425833 5.50852914 3.05289383 - 2 Si 14.0000 4.37368124 6.30564376 6.56884892 - 3 Si 14.0000 1.97727853 10.00190431 3.33557386 - 4 Si 14.0000 3.38066105 1.81226859 6.28616889 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24445208 9.15206972 8.73890281 - 7 Mg 12.0000 4.11348749 2.66210317 0.88283994 - 8 O 8.0000 0.10969961 8.29872860 1.64479402 - 9 O 8.0000 5.24823997 3.51544430 7.97694873 - 10 O 8.0000 3.49212130 7.26363178 3.45178416 - 11 O 8.0000 1.86581827 4.55054111 6.16995859 - 12 O 8.0000 0.59695600 5.83294368 9.56268891 - 13 O 8.0000 4.76098358 5.98122921 0.05905384 - 14 O 8.0000 1.27034074 2.10917367 2.34189617 - 15 O 8.0000 4.08759883 9.70499923 7.27984658 - 16 O 8.0000 4.60768796 11.32170719 3.58118936 - 17 O 8.0000 0.75025162 0.49246571 6.04055339 - 18 O 8.0000 0.12962020 7.71062306 5.62045393 - 19 O 8.0000 5.22831938 4.10354984 4.00128882 - 20 H 1.0000 5.57275481 9.27540240 4.86071846 - 21 H 1.0000 -0.21481523 2.53877050 4.76102429 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.363 0.724 9.622 > - a= 6.722 b= 10.965 c= 9.745 - alpha= 85.738 beta= 97.956 gamma= 88.931 - omega= 709.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:10 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.125 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.363 0.724 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.738 beta= 97.956 gamma= 88.931 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199751 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085161793E+03 -0.31669E-09 0.28850E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085161793E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419413713E+02 ( 0.50404E+00/electron) - hartree energy : 0.4598835582E+02 ( 0.95809E+00/electron) - exc-corr energy : -0.5249344918E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021005100E+03 ( -0.96238E+01/ion) - - kinetic (planewave) : 0.1473965000E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440586391E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3248436799E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9197671164E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787199863E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358567732E+00 - - orbital energies: - 0.7051953E+00 ( 19.189eV) - 0.6093552E+00 ( 16.582eV) - 0.5793694E+00 ( 15.766eV) - 0.5616071E+00 ( 15.282eV) - 0.5559174E+00 ( 15.127eV) - 0.5456488E+00 ( 14.848eV) - 0.5437829E+00 ( 14.797eV) - 0.5433194E+00 ( 14.785eV) - 0.5300594E+00 ( 14.424eV) - 0.5154847E+00 ( 14.027eV) - 0.5067848E+00 ( 13.790eV) - 0.4941131E+00 ( 13.446eV) - 0.4731915E+00 ( 12.876eV) - 0.4662618E+00 ( 12.688eV) - 0.4636798E+00 ( 12.617eV) - 0.4337415E+00 ( 11.803eV) - 0.4245143E+00 ( 11.552eV) - 0.4195369E+00 ( 11.416eV) - 0.4020631E+00 ( 10.941eV) - 0.3912641E+00 ( 10.647eV) - 0.3613860E+00 ( 9.834eV) - 0.3545285E+00 ( 9.647eV) - 0.3392750E+00 ( 9.232eV) - 0.3275269E+00 ( 8.913eV) - 0.3211861E+00 ( 8.740eV) - 0.3188009E+00 ( 8.675eV) - 0.3159849E+00 ( 8.598eV) - 0.2985964E+00 ( 8.125eV) - 0.2730376E+00 ( 7.430eV) - 0.2343209E+00 ( 6.376eV) - 0.2098044E+00 ( 5.709eV) - 0.2038234E+00 ( 5.546eV) - 0.1825320E+00 ( 4.967eV) - 0.1820140E+00 ( 4.953eV) - 0.1693423E+00 ( 4.608eV) - 0.1561179E+00 ( 4.248eV) - -0.5620035E-01 ( -1.529eV) - -0.9213227E-01 ( -2.507eV) - -0.1149181E+00 ( -3.127eV) - -0.1291604E+00 ( -3.515eV) - -0.1356976E+00 ( -3.693eV) - -0.1432743E+00 ( -3.899eV) - -0.1732966E+00 ( -4.716eV) - -0.2273746E+00 ( -6.187eV) - -0.2529361E+00 ( -6.883eV) - -0.2831825E+00 ( -7.706eV) - -0.3096250E+00 ( -8.425eV) - -0.3983014E+00 ( -10.838eV) - - Total PSPW energy : -0.2085161793E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00167 0.00062 0.00068 ) - 2 Si ( 0.00167 -0.00062 -0.00068 ) - 3 Si ( 0.00243 -0.00433 -0.00042 ) - 4 Si ( -0.00243 0.00433 0.00042 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00002 -0.00389 -0.00454 ) - 7 Mg ( -0.00002 0.00389 0.00454 ) - 8 O ( -0.00037 0.00575 0.00191 ) - 9 O ( 0.00037 -0.00575 -0.00191 ) - 10 O ( -0.00108 0.00432 -0.00473 ) - 11 O ( 0.00108 -0.00432 0.00473 ) - 12 O ( -0.00155 0.00222 -0.00459 ) - 13 O ( 0.00155 -0.00222 0.00459 ) - 14 O ( -0.00088 0.00819 0.00023 ) - 15 O ( 0.00088 -0.00819 -0.00023 ) - 16 O ( -0.00338 -0.00392 0.00115 ) - 17 O ( 0.00338 0.00392 -0.00115 ) - 18 O ( 0.00298 0.00204 0.00634 ) - 19 O ( -0.00298 -0.00204 -0.00634 ) - 20 H ( 0.00074 0.00014 0.00069 ) - 21 H ( -0.00074 -0.00014 -0.00069 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.253797E-01 - |F|/nion = 0.120856E-02 - max|Fatom|= 0.823885E-02 ( 0.424eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00166 -0.00638 0.00611 ) - ( -0.01289 0.00712 -0.01561 ) - ( 0.00906 -0.01391 0.00158 ) - =================================================== - |S| = 0.28627E-01 - pressure = 0.345E-02 au - = 0.102E+01 Mbar - = 0.102E+03 GPa - = 0.100E+07 atm - - - dE/da = 0.00142 - dE/db = 0.00712 - dE/dc = -0.00046 - dE/dalpha = 0.15404 - dE/dbeta = -0.06109 - dE/dgamma = 0.09158 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225550E+00 - main loop : 0.554028E+01 - epilogue : 0.350142E-01 - total : 0.580084E+01 - cputime/step: 0.138507E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.351830E-01 0.879574E-02 - dot products : 0.308856E+00 0.772139E-01 - geodesic : 0.439575E-01 0.109894E-01 - ffm_dgemm : 0.144663E-01 0.361657E-02 - fmf_dgemm : 0.415144E-01 0.103786E-01 - m_diagonalize : 0.249195E-02 0.622988E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142171E-01 0.355428E-02 - local pseudopotentials : 0.513053E-02 0.128263E-02 - non-local pseudopotentials : 0.491068E+00 0.122767E+00 - hartree potentials : 0.580788E-03 0.145197E-03 - ion-ion interaction : 0.124124E+01 0.310309E+00 - structure factors : 0.317585E-01 0.793964E-02 - phase factors : 0.557899E-04 0.139475E-04 - masking and packing : 0.508578E-01 0.127144E-01 - queue fft : 0.194096E+00 0.485240E-01 - queue fft (serial) : 0.103607E+00 0.259017E-01 - queue fft (message passing): 0.761561E-01 0.190390E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 93 -208.51617927 -2.7D-05 0.15404 0.03835 0.00003 0.00015 5308.6 - ok ok - - Forcing step in negative mode 1 eval=-7.7D-01 grad= 2.7D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987268161180 48.00000000000000 1.2731838820201347E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.151 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.397 0.770 9.613 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.013 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.713 b= 10.960 c= 9.745 - alpha= 85.468 beta= 98.136 gamma= 88.714 - omega= 707.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64178431 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085015623E+03 -0.19064E-04 0.18883E-02 - 20 -0.2085015954E+03 -0.31973E-06 0.94552E-06 - 30 -0.2085015962E+03 -0.13903E-07 0.22656E-07 - 40 -0.2085015962E+03 -0.68110E-09 0.59221E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085015962E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2434042911E+02 ( 0.50709E+00/electron) - hartree energy : 0.4593780202E+02 ( 0.95704E+00/electron) - exc-corr energy : -0.5251659314E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022892979E+03 ( -0.96328E+01/ion) - - kinetic (planewave) : 0.1474920981E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1438663127E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3259292639E+01 ( -0.67902E-01/electron) - V_Coul (planewave) : 0.9187560404E+02 ( 0.19141E+01/electron) - V_xc. (planewave) : -0.6790166768E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8349713006E+00 - - orbital energies: - 0.7069294E+00 ( 19.237eV) - 0.6108913E+00 ( 16.623eV) - 0.5806439E+00 ( 15.800eV) - 0.5646248E+00 ( 15.364eV) - 0.5594425E+00 ( 15.223eV) - 0.5470172E+00 ( 14.885eV) - 0.5458306E+00 ( 14.853eV) - 0.5457116E+00 ( 14.850eV) - 0.5322463E+00 ( 14.483eV) - 0.5175932E+00 ( 14.085eV) - 0.5082807E+00 ( 13.831eV) - 0.4949098E+00 ( 13.467eV) - 0.4742709E+00 ( 12.906eV) - 0.4676516E+00 ( 12.726eV) - 0.4647380E+00 ( 12.646eV) - 0.4351755E+00 ( 11.842eV) - 0.4257542E+00 ( 11.585eV) - 0.4225354E+00 ( 11.498eV) - 0.4032454E+00 ( 10.973eV) - 0.3929598E+00 ( 10.693eV) - 0.3630529E+00 ( 9.879eV) - 0.3554474E+00 ( 9.672eV) - 0.3408523E+00 ( 9.275eV) - 0.3296362E+00 ( 8.970eV) - 0.3215679E+00 ( 8.750eV) - 0.3199738E+00 ( 8.707eV) - 0.3177908E+00 ( 8.648eV) - 0.3001906E+00 ( 8.169eV) - 0.2749586E+00 ( 7.482eV) - 0.2359064E+00 ( 6.419eV) - 0.2102618E+00 ( 5.722eV) - 0.2054324E+00 ( 5.590eV) - 0.1837155E+00 ( 4.999eV) - 0.1835577E+00 ( 4.995eV) - 0.1699160E+00 ( 4.624eV) - 0.1573158E+00 ( 4.281eV) - -0.5396834E-01 ( -1.469eV) - -0.8963927E-01 ( -2.439eV) - -0.1133802E+00 ( -3.085eV) - -0.1274462E+00 ( -3.468eV) - -0.1336487E+00 ( -3.637eV) - -0.1427182E+00 ( -3.884eV) - -0.1726960E+00 ( -4.699eV) - -0.2264889E+00 ( -6.163eV) - -0.2517141E+00 ( -6.850eV) - -0.2829953E+00 ( -7.701eV) - -0.3074913E+00 ( -8.367eV) - -0.3976268E+00 ( -10.820eV) - - Total PSPW energy : -0.2085015962E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308171E+01 - main loop : 0.128301E+02 - epilogue : 0.361040E-01 - total : 0.159479E+02 - cputime/step: 0.149187E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.102247E+00 0.118892E-02 - dot products : 0.237770E+01 0.276476E-01 - geodesic : 0.238154E+01 0.276923E-01 - ffm_dgemm : 0.453385E+00 0.527192E-02 - fmf_dgemm : 0.188873E+01 0.219620E-01 - m_diagonalize : 0.450060E-01 0.523326E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304055E+00 0.353553E-02 - local pseudopotentials : 0.617027E-03 0.717474E-05 - non-local pseudopotentials : 0.310868E+01 0.361475E-01 - hartree potentials : 0.123229E-01 0.143290E-03 - ion-ion interaction : 0.118204E+01 0.137446E-01 - structure factors : 0.948865E-01 0.110333E-02 - phase factors : 0.638962E-04 0.742979E-06 - masking and packing : 0.419993E+00 0.488364E-02 - queue fft : 0.399713E+01 0.464782E-01 - queue fft (serial) : 0.219271E+01 0.254966E-01 - queue fft (message passing): 0.149233E+01 0.173526E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:32 2011 <<< - Line search: - step= 1.00 grad=-1.7D-03 hess= 1.6D-02 energy= -208.501596 mode=bracket - new step= 0.05 predicted energy= -208.516224 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995591724664 48.00000000000001 4.4082753362317817E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.727 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.724 beta= 97.965 gamma= 88.920 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198583 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062535E+03 -0.16722E-04 0.16891E-02 - 20 -0.2085062822E+03 -0.26298E-06 0.79274E-06 - 30 -0.2085062828E+03 -0.11087E-07 0.17499E-07 - 40 -0.2085062828E+03 -0.82305E-09 0.48976E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062828E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420320271E+02 ( 0.50423E+00/electron) - hartree energy : 0.4597745863E+02 ( 0.95786E+00/electron) - exc-corr energy : -0.5249280251E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021102973E+03 ( -0.96243E+01/ion) - - kinetic (planewave) : 0.1473791214E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440223528E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3237410292E+01 ( -0.67446E-01/electron) - V_Coul (planewave) : 0.9195491726E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787107291E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357759059E+00 - - orbital energies: - 0.7052990E+00 ( 19.192eV) - 0.6093101E+00 ( 16.580eV) - 0.5793053E+00 ( 15.764eV) - 0.5619703E+00 ( 15.292eV) - 0.5567908E+00 ( 15.151eV) - 0.5457252E+00 ( 14.850eV) - 0.5440842E+00 ( 14.805eV) - 0.5436324E+00 ( 14.793eV) - 0.5301249E+00 ( 14.426eV) - 0.5155307E+00 ( 14.028eV) - 0.5067595E+00 ( 13.790eV) - 0.4940395E+00 ( 13.444eV) - 0.4731016E+00 ( 12.874eV) - 0.4663311E+00 ( 12.690eV) - 0.4637129E+00 ( 12.618eV) - 0.4339036E+00 ( 11.807eV) - 0.4248950E+00 ( 11.562eV) - 0.4200010E+00 ( 11.429eV) - 0.4021902E+00 ( 10.944eV) - 0.3913165E+00 ( 10.648eV) - 0.3615805E+00 ( 9.839eV) - 0.3547378E+00 ( 9.653eV) - 0.3392972E+00 ( 9.233eV) - 0.3276833E+00 ( 8.917eV) - 0.3213862E+00 ( 8.745eV) - 0.3188491E+00 ( 8.676eV) - 0.3160621E+00 ( 8.601eV) - 0.2986550E+00 ( 8.127eV) - 0.2732915E+00 ( 7.437eV) - 0.2343899E+00 ( 6.378eV) - 0.2097639E+00 ( 5.708eV) - 0.2038589E+00 ( 5.547eV) - 0.1825310E+00 ( 4.967eV) - 0.1820497E+00 ( 4.954eV) - 0.1694193E+00 ( 4.610eV) - 0.1560553E+00 ( 4.247eV) - -0.5616490E-01 ( -1.528eV) - -0.9205778E-01 ( -2.505eV) - -0.1149357E+00 ( -3.128eV) - -0.1291557E+00 ( -3.515eV) - -0.1356663E+00 ( -3.692eV) - -0.1433062E+00 ( -3.900eV) - -0.1733257E+00 ( -4.716eV) - -0.2273781E+00 ( -6.187eV) - -0.2529332E+00 ( -6.883eV) - -0.2831933E+00 ( -7.706eV) - -0.3096059E+00 ( -8.425eV) - -0.3983106E+00 ( -10.839eV) - - Total PSPW energy : -0.2085062828E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309382E+01 - main loop : 0.125804E+02 - epilogue : 0.361130E-01 - total : 0.157103E+02 - cputime/step: 0.146283E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103346E+00 0.120170E-02 - dot products : 0.233021E+01 0.270955E-01 - geodesic : 0.225951E+01 0.262734E-01 - ffm_dgemm : 0.444873E+00 0.517294E-02 - fmf_dgemm : 0.179242E+01 0.208421E-01 - m_diagonalize : 0.437241E-01 0.508419E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304042E+00 0.353537E-02 - local pseudopotentials : 0.661850E-03 0.769593E-05 - non-local pseudopotentials : 0.301135E+01 0.350157E-01 - hartree potentials : 0.122299E-01 0.142208E-03 - ion-ion interaction : 0.118131E+01 0.137361E-01 - structure factors : 0.942163E-01 0.109554E-02 - phase factors : 0.519753E-04 0.604363E-06 - masking and packing : 0.413669E+00 0.481011E-02 - queue fft : 0.397964E+01 0.462749E-01 - queue fft (serial) : 0.217641E+01 0.253071E-01 - queue fft (message passing): 0.149369E+01 0.173684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.725 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.734 beta= 97.958 gamma= 88.929 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199459 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085162007E+03 -0.26550E-06 0.20646E-04 - 20 -0.2085162013E+03 -0.57240E-08 0.10800E-07 - 30 -0.2085162013E+03 -0.84883E-09 0.26038E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085162013E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419598402E+02 ( 0.50408E+00/electron) - hartree energy : 0.4598787601E+02 ( 0.95808E+00/electron) - exc-corr energy : -0.5249378697E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021029563E+03 ( -0.96240E+01/ion) - - kinetic (planewave) : 0.1473982291E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440567150E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3248848183E+01 ( -0.67684E-01/electron) - V_Coul (planewave) : 0.9197575201E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787243392E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358461688E+00 - - orbital energies: - 0.7052176E+00 ( 19.190eV) - 0.6093787E+00 ( 16.582eV) - 0.5793884E+00 ( 15.766eV) - 0.5616410E+00 ( 15.283eV) - 0.5559445E+00 ( 15.128eV) - 0.5456661E+00 ( 14.848eV) - 0.5438052E+00 ( 14.798eV) - 0.5433487E+00 ( 14.785eV) - 0.5300879E+00 ( 14.425eV) - 0.5155130E+00 ( 14.028eV) - 0.5068062E+00 ( 13.791eV) - 0.4941275E+00 ( 13.446eV) - 0.4732070E+00 ( 12.877eV) - 0.4662774E+00 ( 12.688eV) - 0.4636958E+00 ( 12.618eV) - 0.4337582E+00 ( 11.803eV) - 0.4245245E+00 ( 11.552eV) - 0.4195683E+00 ( 11.417eV) - 0.4020782E+00 ( 10.941eV) - 0.3912862E+00 ( 10.648eV) - 0.3614054E+00 ( 9.834eV) - 0.3545357E+00 ( 9.647eV) - 0.3392967E+00 ( 9.233eV) - 0.3275537E+00 ( 8.913eV) - 0.3211883E+00 ( 8.740eV) - 0.3188175E+00 ( 8.676eV) - 0.3160091E+00 ( 8.599eV) - 0.2986174E+00 ( 8.126eV) - 0.2730571E+00 ( 7.430eV) - 0.2343408E+00 ( 6.377eV) - 0.2098114E+00 ( 5.709eV) - 0.2038443E+00 ( 5.547eV) - 0.1825461E+00 ( 4.967eV) - 0.1820373E+00 ( 4.954eV) - 0.1693487E+00 ( 4.608eV) - 0.1561340E+00 ( 4.249eV) - -0.5617085E-01 ( -1.528eV) - -0.9209825E-01 ( -2.506eV) - -0.1148963E+00 ( -3.127eV) - -0.1291362E+00 ( -3.514eV) - -0.1356694E+00 ( -3.692eV) - -0.1432657E+00 ( -3.898eV) - -0.1732871E+00 ( -4.715eV) - -0.2273617E+00 ( -6.187eV) - -0.2529190E+00 ( -6.882eV) - -0.2831791E+00 ( -7.706eV) - -0.3095967E+00 ( -8.425eV) - -0.3982917E+00 ( -10.838eV) - - Total PSPW energy : -0.2085162013E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307367E+01 - main loop : 0.895521E+01 - epilogue : 0.348608E-01 - total : 0.120637E+02 - cputime/step: 0.149254E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.739567E-01 0.123261E-02 - dot products : 0.166544E+01 0.277573E-01 - geodesic : 0.168526E+01 0.280876E-01 - ffm_dgemm : 0.320728E+00 0.534546E-02 - fmf_dgemm : 0.124639E+01 0.207732E-01 - m_diagonalize : 0.309668E-01 0.516113E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212343E+00 0.353904E-02 - local pseudopotentials : 0.780821E-03 0.130137E-04 - non-local pseudopotentials : 0.202615E+01 0.337692E-01 - hartree potentials : 0.809026E-02 0.134838E-03 - ion-ion interaction : 0.886607E+00 0.147768E-01 - structure factors : 0.666220E-01 0.111037E-02 - phase factors : 0.560284E-04 0.933806E-06 - masking and packing : 0.312207E+00 0.520345E-02 - queue fft : 0.281814E+01 0.469689E-01 - queue fft (serial) : 0.153292E+01 0.255487E-01 - queue fft (message passing): 0.106933E+01 0.178222E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:00 2011 <<< -warning: line search wanted E= -208.516224 found E= -208.506283 Backtracked to alpha= 0.01 - - -------- - Step 94 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98399154 5.50881417 3.05287220 - 2 Si 14.0000 4.37338033 6.30622324 6.56876275 - 3 Si 14.0000 1.97709805 10.00212135 3.33554319 - 4 Si 14.0000 3.38027382 1.81291606 6.28609177 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24393591 9.15262423 8.73872166 - 7 Mg 12.0000 4.11343596 2.66241317 0.88291329 - 8 O 8.0000 0.10963218 8.29883849 1.64476910 - 9 O 8.0000 5.24773969 3.51619891 7.97686586 - 10 O 8.0000 3.49190433 7.26398731 3.45165236 - 11 O 8.0000 1.86546754 4.55105010 6.16998259 - 12 O 8.0000 0.59644034 5.83355000 9.56256382 - 13 O 8.0000 4.76093153 5.98148741 0.05907113 - 14 O 8.0000 1.27020082 2.10944322 2.34190339 - 15 O 8.0000 4.08717105 9.70559418 7.27973156 - 16 O 8.0000 4.60737629 11.32207339 3.58114949 - 17 O 8.0000 0.74999558 0.49296402 6.04048546 - 18 O 8.0000 0.12941542 7.71102494 5.62035187 - 19 O 8.0000 5.22795645 4.10401247 4.00128308 - 20 H 1.0000 5.57235826 9.27598136 4.86063393 - 21 H 1.0000 -0.21498639 2.53905605 4.76100102 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.725 9.622 > - a= 6.721 b= 10.964 c= 9.745 - alpha= 85.734 beta= 97.958 gamma= 88.929 - omega= 709.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:00 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.725 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.734 beta= 97.958 gamma= 88.929 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199459 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085162013E+03 -0.37073E-09 0.33275E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085162013E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419598396E+02 ( 0.50408E+00/electron) - hartree energy : 0.4598787595E+02 ( 0.95808E+00/electron) - exc-corr energy : -0.5249378699E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021029563E+03 ( -0.96240E+01/ion) - - kinetic (planewave) : 0.1473982291E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440567142E+03 ( -0.30012E+01/electron) - V_nl (planewave) : -0.3248848946E+01 ( -0.67684E-01/electron) - V_Coul (planewave) : 0.9197575190E+02 ( 0.19162E+01/electron) - V_xc. (planewave) : -0.6787243395E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358461693E+00 - - orbital energies: - 0.7052176E+00 ( 19.190eV) - 0.6093787E+00 ( 16.582eV) - 0.5793884E+00 ( 15.766eV) - 0.5616411E+00 ( 15.283eV) - 0.5559445E+00 ( 15.128eV) - 0.5456661E+00 ( 14.848eV) - 0.5438053E+00 ( 14.798eV) - 0.5433487E+00 ( 14.785eV) - 0.5300879E+00 ( 14.425eV) - 0.5155130E+00 ( 14.028eV) - 0.5068062E+00 ( 13.791eV) - 0.4941275E+00 ( 13.446eV) - 0.4732070E+00 ( 12.877eV) - 0.4662774E+00 ( 12.688eV) - 0.4636958E+00 ( 12.618eV) - 0.4337582E+00 ( 11.803eV) - 0.4245245E+00 ( 11.552eV) - 0.4195683E+00 ( 11.417eV) - 0.4020782E+00 ( 10.941eV) - 0.3912862E+00 ( 10.648eV) - 0.3614054E+00 ( 9.834eV) - 0.3545357E+00 ( 9.647eV) - 0.3392967E+00 ( 9.233eV) - 0.3275537E+00 ( 8.913eV) - 0.3211883E+00 ( 8.740eV) - 0.3188175E+00 ( 8.676eV) - 0.3160091E+00 ( 8.599eV) - 0.2986174E+00 ( 8.126eV) - 0.2730570E+00 ( 7.430eV) - 0.2343408E+00 ( 6.377eV) - 0.2098114E+00 ( 5.709eV) - 0.2038443E+00 ( 5.547eV) - 0.1825461E+00 ( 4.967eV) - 0.1820373E+00 ( 4.954eV) - 0.1693487E+00 ( 4.608eV) - 0.1561340E+00 ( 4.249eV) - -0.5617085E-01 ( -1.528eV) - -0.9209823E-01 ( -2.506eV) - -0.1148963E+00 ( -3.127eV) - -0.1291362E+00 ( -3.514eV) - -0.1356695E+00 ( -3.692eV) - -0.1432657E+00 ( -3.898eV) - -0.1732871E+00 ( -4.715eV) - -0.2273617E+00 ( -6.187eV) - -0.2529190E+00 ( -6.882eV) - -0.2831791E+00 ( -7.706eV) - -0.3095967E+00 ( -8.425eV) - -0.3982917E+00 ( -10.838eV) - - Total PSPW energy : -0.2085162013E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00166 0.00060 0.00067 ) - 2 Si ( 0.00166 -0.00060 -0.00067 ) - 3 Si ( 0.00242 -0.00430 -0.00039 ) - 4 Si ( -0.00242 0.00430 0.00039 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00003 -0.00387 -0.00453 ) - 7 Mg ( -0.00003 0.00387 0.00453 ) - 8 O ( -0.00040 0.00572 0.00189 ) - 9 O ( 0.00040 -0.00572 -0.00189 ) - 10 O ( -0.00107 0.00429 -0.00472 ) - 11 O ( 0.00107 -0.00429 0.00472 ) - 12 O ( -0.00154 0.00228 -0.00457 ) - 13 O ( 0.00154 -0.00228 0.00457 ) - 14 O ( -0.00089 0.00818 0.00020 ) - 15 O ( 0.00089 -0.00818 -0.00020 ) - 16 O ( -0.00334 -0.00388 0.00116 ) - 17 O ( 0.00334 0.00388 -0.00116 ) - 18 O ( 0.00295 0.00201 0.00635 ) - 19 O ( -0.00295 -0.00201 -0.00635 ) - 20 H ( 0.00074 0.00016 0.00068 ) - 21 H ( -0.00074 -0.00016 -0.00068 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.252850E-01 - |F|/nion = 0.120405E-02 - max|Fatom|= 0.823362E-02 ( 0.423eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00156 -0.00630 0.00603 ) - ( -0.01273 0.00703 -0.01549 ) - ( 0.00894 -0.01379 0.00150 ) - =================================================== - |S| = 0.28325E-01 - pressure = 0.337E-02 au - = 0.990E+00 Mbar - = 0.990E+02 GPa - = 0.977E+06 atm - - - dE/da = 0.00132 - dE/db = 0.00703 - dE/dc = -0.00051 - dE/dalpha = 0.15272 - dE/dbeta = -0.06029 - dE/dgamma = 0.09045 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221688E+00 - main loop : 0.553792E+01 - epilogue : 0.361829E-01 - total : 0.579579E+01 - cputime/step: 0.138448E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347285E-01 0.868213E-02 - dot products : 0.331429E+00 0.828572E-01 - geodesic : 0.425339E-01 0.106335E-01 - ffm_dgemm : 0.138609E-01 0.346524E-02 - fmf_dgemm : 0.387738E-01 0.969344E-02 - m_diagonalize : 0.247097E-02 0.617743E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141590E-01 0.353974E-02 - local pseudopotentials : 0.478697E-02 0.119674E-02 - non-local pseudopotentials : 0.535729E+00 0.133932E+00 - hartree potentials : 0.588655E-03 0.147164E-03 - ion-ion interaction : 0.124107E+01 0.310267E+00 - structure factors : 0.318058E-01 0.795144E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.447178E-01 0.111794E-01 - queue fft : 0.180641E+00 0.451602E-01 - queue fft (serial) : 0.100345E+00 0.250863E-01 - queue fft (message passing): 0.655341E-01 0.163835E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:05 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 94 -208.51620129 -2.2D-05 0.15272 0.03812 0.00002 0.00012 5358.2 - ok ok - - Forcing step in negative mode 1 eval=-7.7D-01 grad= 2.3D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982473984328 48.00000000000001 1.7526015672331141E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.150 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.396 0.781 9.613 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.013 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.712 b= 10.960 c= 9.745 - alpha= 85.401 beta= 98.128 gamma= 88.720 - omega= 707.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64180866 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084997391E+03 -0.23086E-04 0.22274E-02 - 20 -0.2084997793E+03 -0.37942E-06 0.11121E-05 - 30 -0.2084997802E+03 -0.16686E-07 0.26755E-07 - 40 -0.2084997803E+03 -0.93132E-09 0.74067E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084997803E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2434492724E+02 ( 0.50719E+00/electron) - hartree energy : 0.4593392124E+02 ( 0.95696E+00/electron) - exc-corr energy : -0.5251736277E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022960524E+03 ( -0.96331E+01/ion) - - kinetic (planewave) : 0.1474934426E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1438548249E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3258904000E+01 ( -0.67894E-01/electron) - V_Coul (planewave) : 0.9186784248E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6790262892E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8349423078E+00 - - orbital energies: - 0.7069119E+00 ( 19.236eV) - 0.6110016E+00 ( 16.626eV) - 0.5807470E+00 ( 15.803eV) - 0.5647923E+00 ( 15.369eV) - 0.5597940E+00 ( 15.233eV) - 0.5471560E+00 ( 14.889eV) - 0.5460557E+00 ( 14.859eV) - 0.5457744E+00 ( 14.851eV) - 0.5323090E+00 ( 14.485eV) - 0.5176462E+00 ( 14.086eV) - 0.5083789E+00 ( 13.834eV) - 0.4948061E+00 ( 13.464eV) - 0.4742525E+00 ( 12.905eV) - 0.4675987E+00 ( 12.724eV) - 0.4647602E+00 ( 12.647eV) - 0.4351938E+00 ( 11.842eV) - 0.4258343E+00 ( 11.588eV) - 0.4227712E+00 ( 11.504eV) - 0.4032705E+00 ( 10.974eV) - 0.3931102E+00 ( 10.697eV) - 0.3631109E+00 ( 9.881eV) - 0.3554531E+00 ( 9.672eV) - 0.3406823E+00 ( 9.271eV) - 0.3297725E+00 ( 8.974eV) - 0.3215847E+00 ( 8.751eV) - 0.3199655E+00 ( 8.707eV) - 0.3178457E+00 ( 8.649eV) - 0.3001023E+00 ( 8.166eV) - 0.2749804E+00 ( 7.483eV) - 0.2360600E+00 ( 6.424eV) - 0.2101497E+00 ( 5.719eV) - 0.2054667E+00 ( 5.591eV) - 0.1837597E+00 ( 5.000eV) - 0.1835790E+00 ( 4.995eV) - 0.1699290E+00 ( 4.624eV) - 0.1572664E+00 ( 4.279eV) - -0.5391460E-01 ( -1.467eV) - -0.8939660E-01 ( -2.433eV) - -0.1132755E+00 ( -3.082eV) - -0.1274397E+00 ( -3.468eV) - -0.1336195E+00 ( -3.636eV) - -0.1427949E+00 ( -3.886eV) - -0.1727387E+00 ( -4.700eV) - -0.2264741E+00 ( -6.163eV) - -0.2516905E+00 ( -6.849eV) - -0.2830552E+00 ( -7.702eV) - -0.3073802E+00 ( -8.364eV) - -0.3976295E+00 ( -10.820eV) - - Total PSPW energy : -0.2084997803E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308172E+01 - main loop : 0.127465E+02 - epilogue : 0.356011E-01 - total : 0.158638E+02 - cputime/step: 0.148215E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104979E+00 0.122069E-02 - dot products : 0.229133E+01 0.266434E-01 - geodesic : 0.235610E+01 0.273966E-01 - ffm_dgemm : 0.465216E+00 0.540949E-02 - fmf_dgemm : 0.190269E+01 0.221243E-01 - m_diagonalize : 0.449581E-01 0.522769E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304539E+00 0.354115E-02 - local pseudopotentials : 0.727177E-03 0.845554E-05 - non-local pseudopotentials : 0.297085E+01 0.345447E-01 - hartree potentials : 0.116863E-01 0.135888E-03 - ion-ion interaction : 0.118215E+01 0.137460E-01 - structure factors : 0.927675E-01 0.107869E-02 - phase factors : 0.650883E-04 0.756840E-06 - masking and packing : 0.444078E+00 0.516370E-02 - queue fft : 0.408702E+01 0.475235E-01 - queue fft (serial) : 0.222700E+01 0.258953E-01 - queue fft (message passing): 0.155053E+01 0.180295E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:21 2011 <<< - Line search: - step= 1.00 grad=-1.9D-03 hess= 1.8D-02 energy= -208.499780 mode=bracket - new step= 0.05 predicted energy= -208.516249 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992097543924 48.00000000000000 7.9024560761808971E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.365 0.728 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.717 beta= 97.967 gamma= 88.918 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198440 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062781E+03 -0.20134E-04 0.20072E-02 - 20 -0.2085063130E+03 -0.31560E-06 0.94093E-06 - 30 -0.2085063138E+03 -0.13263E-07 0.20681E-07 - 40 -0.2085063138E+03 -0.73065E-09 0.65109E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085063138E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420497464E+02 ( 0.50427E+00/electron) - hartree energy : 0.4597692409E+02 ( 0.95785E+00/electron) - exc-corr energy : -0.5249314600E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021127332E+03 ( -0.96244E+01/ion) - - kinetic (planewave) : 0.1473808899E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440203849E+03 ( -0.30004E+01/electron) - V_nl (planewave) : -0.3237863771E+01 ( -0.67455E-01/electron) - V_Coul (planewave) : 0.9195384817E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787151483E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357658537E+00 - - orbital energies: - 0.7053180E+00 ( 19.193eV) - 0.6093349E+00 ( 16.581eV) - 0.5793219E+00 ( 15.764eV) - 0.5620038E+00 ( 15.293eV) - 0.5568199E+00 ( 15.152eV) - 0.5457460E+00 ( 14.851eV) - 0.5441085E+00 ( 14.806eV) - 0.5436691E+00 ( 14.794eV) - 0.5301532E+00 ( 14.426eV) - 0.5155583E+00 ( 14.029eV) - 0.5067826E+00 ( 13.790eV) - 0.4940488E+00 ( 13.444eV) - 0.4731202E+00 ( 12.874eV) - 0.4663425E+00 ( 12.690eV) - 0.4637256E+00 ( 12.619eV) - 0.4339175E+00 ( 11.808eV) - 0.4249026E+00 ( 11.562eV) - 0.4200358E+00 ( 11.430eV) - 0.4022034E+00 ( 10.945eV) - 0.3913437E+00 ( 10.649eV) - 0.3615949E+00 ( 9.840eV) - 0.3547397E+00 ( 9.653eV) - 0.3393106E+00 ( 9.233eV) - 0.3277149E+00 ( 8.918eV) - 0.3213838E+00 ( 8.745eV) - 0.3188636E+00 ( 8.677eV) - 0.3160865E+00 ( 8.601eV) - 0.2986700E+00 ( 8.127eV) - 0.2733065E+00 ( 7.437eV) - 0.2344154E+00 ( 6.379eV) - 0.2097674E+00 ( 5.708eV) - 0.2038776E+00 ( 5.548eV) - 0.1825443E+00 ( 4.967eV) - 0.1820716E+00 ( 4.954eV) - 0.1694253E+00 ( 4.610eV) - 0.1560694E+00 ( 4.247eV) - -0.5613519E-01 ( -1.528eV) - -0.9201501E-01 ( -2.504eV) - -0.1149104E+00 ( -3.127eV) - -0.1291335E+00 ( -3.514eV) - -0.1356400E+00 ( -3.691eV) - -0.1433025E+00 ( -3.899eV) - -0.1733206E+00 ( -4.716eV) - -0.2273664E+00 ( -6.187eV) - -0.2529166E+00 ( -6.882eV) - -0.2831939E+00 ( -7.706eV) - -0.3095742E+00 ( -8.424eV) - -0.3983020E+00 ( -10.838eV) - - Total PSPW energy : -0.2085063138E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308597E+01 - main loop : 0.126963E+02 - epilogue : 0.356979E-01 - total : 0.158180E+02 - cputime/step: 0.145934E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106165E+00 0.122029E-02 - dot products : 0.230632E+01 0.265094E-01 - geodesic : 0.229518E+01 0.263813E-01 - ffm_dgemm : 0.463906E+00 0.533226E-02 - fmf_dgemm : 0.185073E+01 0.212727E-01 - m_diagonalize : 0.446913E-01 0.513693E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307847E+00 0.353847E-02 - local pseudopotentials : 0.601053E-03 0.690866E-05 - non-local pseudopotentials : 0.296353E+01 0.340636E-01 - hartree potentials : 0.121293E-01 0.139417E-03 - ion-ion interaction : 0.118199E+01 0.135860E-01 - structure factors : 0.924745E-01 0.106292E-02 - phase factors : 0.619888E-04 0.712515E-06 - masking and packing : 0.436038E+00 0.501193E-02 - queue fft : 0.408146E+01 0.469134E-01 - queue fft (serial) : 0.221404E+01 0.254488E-01 - queue fft (message passing): 0.155660E+01 0.178919E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.726 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.730 beta= 97.960 gamma= 88.926 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199203 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085162244E+03 -0.27178E-06 0.20862E-04 - 20 -0.2085162249E+03 -0.59025E-08 0.10969E-07 - 30 -0.2085162249E+03 -0.96134E-09 0.24733E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085162249E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419781242E+02 ( 0.50412E+00/electron) - hartree energy : 0.4598738222E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249412612E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021053998E+03 ( -0.96241E+01/ion) - - kinetic (planewave) : 0.1473999661E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440547788E+03 ( -0.30011E+01/electron) - V_nl (planewave) : -0.3249268516E+01 ( -0.67693E-01/electron) - V_Coul (planewave) : 0.9197476443E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787287078E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358356988E+00 - - orbital energies: - 0.7052391E+00 ( 19.191eV) - 0.6094026E+00 ( 16.583eV) - 0.5794066E+00 ( 15.767eV) - 0.5616749E+00 ( 15.284eV) - 0.5559721E+00 ( 15.129eV) - 0.5456841E+00 ( 14.849eV) - 0.5438286E+00 ( 14.798eV) - 0.5433801E+00 ( 14.786eV) - 0.5301162E+00 ( 14.425eV) - 0.5155411E+00 ( 14.029eV) - 0.5068281E+00 ( 13.792eV) - 0.4941407E+00 ( 13.446eV) - 0.4732233E+00 ( 12.877eV) - 0.4662918E+00 ( 12.689eV) - 0.4637110E+00 ( 12.618eV) - 0.4337743E+00 ( 11.804eV) - 0.4245340E+00 ( 11.552eV) - 0.4196006E+00 ( 11.418eV) - 0.4020928E+00 ( 10.942eV) - 0.3913097E+00 ( 10.648eV) - 0.3614234E+00 ( 9.835eV) - 0.3545416E+00 ( 9.648eV) - 0.3393163E+00 ( 9.233eV) - 0.3275816E+00 ( 8.914eV) - 0.3211892E+00 ( 8.740eV) - 0.3188337E+00 ( 8.676eV) - 0.3160335E+00 ( 8.600eV) - 0.2986368E+00 ( 8.126eV) - 0.2730753E+00 ( 7.431eV) - 0.2343622E+00 ( 6.377eV) - 0.2098174E+00 ( 5.709eV) - 0.2038647E+00 ( 5.547eV) - 0.1825601E+00 ( 4.968eV) - 0.1820602E+00 ( 4.954eV) - 0.1693549E+00 ( 4.608eV) - 0.1561495E+00 ( 4.249eV) - -0.5614142E-01 ( -1.528eV) - -0.9206180E-01 ( -2.505eV) - -0.1148737E+00 ( -3.126eV) - -0.1291124E+00 ( -3.513eV) - -0.1356418E+00 ( -3.691eV) - -0.1432583E+00 ( -3.898eV) - -0.1732787E+00 ( -4.715eV) - -0.2273490E+00 ( -6.187eV) - -0.2529021E+00 ( -6.882eV) - -0.2831767E+00 ( -7.706eV) - -0.3095676E+00 ( -8.424eV) - -0.3982823E+00 ( -10.838eV) - - Total PSPW energy : -0.2085162249E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307696E+01 - main loop : 0.904961E+01 - epilogue : 0.357850E-01 - total : 0.121624E+02 - cputime/step: 0.148354E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.738165E-01 0.121011E-02 - dot products : 0.172168E+01 0.282243E-01 - geodesic : 0.165610E+01 0.271492E-01 - ffm_dgemm : 0.312852E+00 0.512872E-02 - fmf_dgemm : 0.122418E+01 0.200686E-01 - m_diagonalize : 0.304763E-01 0.499612E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.215575E+00 0.353402E-02 - local pseudopotentials : 0.596046E-03 0.977125E-05 - non-local pseudopotentials : 0.213925E+01 0.350697E-01 - hartree potentials : 0.846577E-02 0.138783E-03 - ion-ion interaction : 0.887075E+00 0.145422E-01 - structure factors : 0.688689E-01 0.112900E-02 - phase factors : 0.591278E-04 0.969308E-06 - masking and packing : 0.298751E+00 0.489756E-02 - queue fft : 0.280927E+01 0.460536E-01 - queue fft (serial) : 0.154197E+01 0.252781E-01 - queue fft (message passing): 0.104518E+01 0.171342E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:49 2011 <<< -warning: line search wanted E= -208.516249 found E= -208.506314 Backtracked to alpha= 0.01 - - -------- - Step 95 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98372597 5.50914128 3.05285010 - 2 Si 14.0000 4.37311132 6.30686865 6.56867209 - 3 Si 14.0000 1.97693168 10.00237163 3.33551185 - 4 Si 14.0000 3.37990560 1.81363831 6.28601033 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24344246 9.15328125 8.73852816 - 7 Mg 12.0000 4.11339483 2.66272869 0.88299403 - 8 O 8.0000 0.10957150 8.29897264 1.64474416 - 9 O 8.0000 5.24726578 3.51703730 7.97677803 - 10 O 8.0000 3.49170440 7.26437681 3.45150981 - 11 O 8.0000 1.86513288 4.55163312 6.17001238 - 12 O 8.0000 0.59595064 5.83427595 9.56243376 - 13 O 8.0000 4.76088664 5.98173398 0.05908842 - 14 O 8.0000 1.27006677 2.10974208 2.34191115 - 15 O 8.0000 4.08677052 9.70626786 7.27961104 - 16 O 8.0000 4.60707424 11.32247444 3.58110770 - 17 O 8.0000 0.74976304 0.49353550 6.04041449 - 18 O 8.0000 0.12923495 7.71150247 5.62024490 - 19 O 8.0000 5.22760233 4.10450747 4.00127728 - 20 H 1.0000 5.57197741 9.27661176 4.86054453 - 21 H 1.0000 -0.21514013 2.53939818 4.76097765 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.726 9.622 > - a= 6.721 b= 10.964 c= 9.745 - alpha= 85.730 beta= 97.960 gamma= 88.926 - omega= 708.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:49 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.726 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.730 beta= 97.960 gamma= 88.926 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199203 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085162249E+03 -0.42102E-09 0.34070E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085162249E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419781230E+02 ( 0.50412E+00/electron) - hartree energy : 0.4598738210E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249412613E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021053998E+03 ( -0.96241E+01/ion) - - kinetic (planewave) : 0.1473999660E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440547780E+03 ( -0.30011E+01/electron) - V_nl (planewave) : -0.3249269099E+01 ( -0.67693E-01/electron) - V_Coul (planewave) : 0.9197476420E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787287080E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358356996E+00 - - orbital energies: - 0.7052391E+00 ( 19.191eV) - 0.6094026E+00 ( 16.583eV) - 0.5794066E+00 ( 15.767eV) - 0.5616749E+00 ( 15.284eV) - 0.5559721E+00 ( 15.129eV) - 0.5456841E+00 ( 14.849eV) - 0.5438286E+00 ( 14.798eV) - 0.5433801E+00 ( 14.786eV) - 0.5301162E+00 ( 14.425eV) - 0.5155411E+00 ( 14.029eV) - 0.5068281E+00 ( 13.792eV) - 0.4941407E+00 ( 13.446eV) - 0.4732233E+00 ( 12.877eV) - 0.4662918E+00 ( 12.689eV) - 0.4637110E+00 ( 12.618eV) - 0.4337742E+00 ( 11.804eV) - 0.4245340E+00 ( 11.552eV) - 0.4196006E+00 ( 11.418eV) - 0.4020928E+00 ( 10.942eV) - 0.3913097E+00 ( 10.648eV) - 0.3614234E+00 ( 9.835eV) - 0.3545416E+00 ( 9.648eV) - 0.3393163E+00 ( 9.233eV) - 0.3275816E+00 ( 8.914eV) - 0.3211892E+00 ( 8.740eV) - 0.3188337E+00 ( 8.676eV) - 0.3160335E+00 ( 8.600eV) - 0.2986368E+00 ( 8.126eV) - 0.2730753E+00 ( 7.431eV) - 0.2343622E+00 ( 6.377eV) - 0.2098174E+00 ( 5.709eV) - 0.2038647E+00 ( 5.547eV) - 0.1825601E+00 ( 4.968eV) - 0.1820602E+00 ( 4.954eV) - 0.1693549E+00 ( 4.608eV) - 0.1561495E+00 ( 4.249eV) - -0.5614142E-01 ( -1.528eV) - -0.9206178E-01 ( -2.505eV) - -0.1148737E+00 ( -3.126eV) - -0.1291124E+00 ( -3.513eV) - -0.1356418E+00 ( -3.691eV) - -0.1432583E+00 ( -3.898eV) - -0.1732788E+00 ( -4.715eV) - -0.2273490E+00 ( -6.187eV) - -0.2529021E+00 ( -6.882eV) - -0.2831767E+00 ( -7.706eV) - -0.3095676E+00 ( -8.424eV) - -0.3982823E+00 ( -10.838eV) - - Total PSPW energy : -0.2085162249E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00165 0.00058 0.00066 ) - 2 Si ( 0.00165 -0.00058 -0.00066 ) - 3 Si ( 0.00241 -0.00428 -0.00035 ) - 4 Si ( -0.00241 0.00428 0.00035 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00004 -0.00384 -0.00452 ) - 7 Mg ( -0.00004 0.00384 0.00452 ) - 8 O ( -0.00042 0.00569 0.00188 ) - 9 O ( 0.00042 -0.00569 -0.00188 ) - 10 O ( -0.00107 0.00425 -0.00470 ) - 11 O ( 0.00107 -0.00425 0.00470 ) - 12 O ( -0.00154 0.00235 -0.00454 ) - 13 O ( 0.00154 -0.00235 0.00454 ) - 14 O ( -0.00090 0.00817 0.00017 ) - 15 O ( 0.00090 -0.00817 -0.00017 ) - 16 O ( -0.00329 -0.00383 0.00116 ) - 17 O ( 0.00329 0.00383 -0.00116 ) - 18 O ( 0.00293 0.00198 0.00635 ) - 19 O ( -0.00293 -0.00198 -0.00635 ) - 20 H ( 0.00075 0.00018 0.00067 ) - 21 H ( -0.00075 -0.00018 -0.00067 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.251831E-01 - |F|/nion = 0.119920E-02 - max|Fatom|= 0.822504E-02 ( 0.423eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00146 -0.00621 0.00596 ) - ( -0.01257 0.00695 -0.01534 ) - ( 0.00883 -0.01365 0.00143 ) - =================================================== - |S| = 0.28006E-01 - pressure = 0.328E-02 au - = 0.965E+00 Mbar - = 0.965E+02 GPa - = 0.952E+06 atm - - - dE/da = 0.00123 - dE/db = 0.00695 - dE/dc = -0.00057 - dE/dalpha = 0.15121 - dE/dbeta = -0.05953 - dE/dgamma = 0.08932 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220709E+00 - main loop : 0.555734E+01 - epilogue : 0.365479E-01 - total : 0.581460E+01 - cputime/step: 0.138933E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.345895E-01 0.864738E-02 - dot products : 0.323237E+00 0.808094E-01 - geodesic : 0.527105E-01 0.131776E-01 - ffm_dgemm : 0.138576E-01 0.346440E-02 - fmf_dgemm : 0.386856E-01 0.967139E-02 - m_diagonalize : 0.248504E-02 0.621259E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141740E-01 0.354350E-02 - local pseudopotentials : 0.483203E-02 0.120801E-02 - non-local pseudopotentials : 0.522999E+00 0.130750E+00 - hartree potentials : 0.608444E-03 0.152111E-03 - ion-ion interaction : 0.124101E+01 0.310253E+00 - structure factors : 0.317502E-01 0.793755E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.453746E-01 0.113437E-01 - queue fft : 0.180748E+00 0.451869E-01 - queue fft (serial) : 0.100143E+00 0.250359E-01 - queue fft (message passing): 0.661812E-01 0.165453E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 95 -208.51622494 -2.4D-05 0.15121 0.03787 0.00002 0.00012 5407.9 - ok ok - - Forcing step in negative mode 1 eval=-7.5D-01 grad= 1.7D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99977990547781 48.00000000000001 2.2009452219151626E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.149 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.395 0.791 9.612 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.712 b= 10.960 c= 9.745 - alpha= 85.344 beta= 98.126 gamma= 88.724 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64184141 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084967586E+03 -0.26629E-04 0.25861E-02 - 20 -0.2084968045E+03 -0.41348E-06 0.12026E-05 - 30 -0.2084968055E+03 -0.17351E-07 0.27206E-07 - 40 -0.2084968055E+03 -0.45038E-09 0.90462E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084968055E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2434921159E+02 ( 0.50728E+00/electron) - hartree energy : 0.4592936063E+02 ( 0.95686E+00/electron) - exc-corr energy : -0.5251781951E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2023020205E+03 ( -0.96334E+01/ion) - - kinetic (planewave) : 0.1474903982E+03 ( 0.30727E+01/electron) - V_local (planewave) : -0.1438416031E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3255121204E+01 ( -0.67815E-01/electron) - V_Coul (planewave) : 0.9185872126E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6790318355E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8349098525E+00 - - orbital energies: - 0.7068946E+00 ( 19.236eV) - 0.6110818E+00 ( 16.629eV) - 0.5808806E+00 ( 15.807eV) - 0.5649412E+00 ( 15.373eV) - 0.5599594E+00 ( 15.237eV) - 0.5472561E+00 ( 14.892eV) - 0.5463154E+00 ( 14.866eV) - 0.5457846E+00 ( 14.852eV) - 0.5324014E+00 ( 14.487eV) - 0.5178102E+00 ( 14.090eV) - 0.5085073E+00 ( 13.837eV) - 0.4946933E+00 ( 13.461eV) - 0.4743423E+00 ( 12.908eV) - 0.4675212E+00 ( 12.722eV) - 0.4647264E+00 ( 12.646eV) - 0.4352381E+00 ( 11.844eV) - 0.4258004E+00 ( 11.587eV) - 0.4229046E+00 ( 11.508eV) - 0.4034029E+00 ( 10.977eV) - 0.3932830E+00 ( 10.702eV) - 0.3631454E+00 ( 9.882eV) - 0.3553765E+00 ( 9.670eV) - 0.3406173E+00 ( 9.269eV) - 0.3299197E+00 ( 8.978eV) - 0.3215292E+00 ( 8.749eV) - 0.3199653E+00 ( 8.707eV) - 0.3179071E+00 ( 8.651eV) - 0.3000682E+00 ( 8.165eV) - 0.2750039E+00 ( 7.483eV) - 0.2362058E+00 ( 6.428eV) - 0.2101307E+00 ( 5.718eV) - 0.2055221E+00 ( 5.593eV) - 0.1838100E+00 ( 5.002eV) - 0.1835541E+00 ( 4.995eV) - 0.1699587E+00 ( 4.625eV) - 0.1573031E+00 ( 4.280eV) - -0.5388233E-01 ( -1.466eV) - -0.8918520E-01 ( -2.427eV) - -0.1132142E+00 ( -3.081eV) - -0.1274470E+00 ( -3.468eV) - -0.1336082E+00 ( -3.636eV) - -0.1428525E+00 ( -3.887eV) - -0.1728261E+00 ( -4.703eV) - -0.2264755E+00 ( -6.163eV) - -0.2516500E+00 ( -6.848eV) - -0.2831244E+00 ( -7.704eV) - -0.3072572E+00 ( -8.361eV) - -0.3976336E+00 ( -10.820eV) - - Total PSPW energy : -0.2084968055E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308059E+01 - main loop : 0.127555E+02 - epilogue : 0.383592E-01 - total : 0.158744E+02 - cputime/step: 0.146614E+00 ( 87 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.107641E+00 0.123726E-02 - dot products : 0.229876E+01 0.264225E-01 - geodesic : 0.231561E+01 0.266162E-01 - ffm_dgemm : 0.477360E+00 0.548689E-02 - fmf_dgemm : 0.188586E+01 0.216765E-01 - m_diagonalize : 0.466154E-01 0.535809E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308087E+00 0.354123E-02 - local pseudopotentials : 0.633001E-03 0.727588E-05 - non-local pseudopotentials : 0.293816E+01 0.337720E-01 - hartree potentials : 0.122511E-01 0.140818E-03 - ion-ion interaction : 0.118219E+01 0.135884E-01 - structure factors : 0.910227E-01 0.104624E-02 - phase factors : 0.541210E-04 0.622081E-06 - masking and packing : 0.450599E+00 0.517930E-02 - queue fft : 0.413842E+01 0.475681E-01 - queue fft (serial) : 0.223442E+01 0.256830E-01 - queue fft (message passing): 0.159067E+01 0.182836E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:11 2011 <<< - Line search: - step= 1.00 grad=-2.0D-03 hess= 2.1D-02 energy= -208.496806 mode=bracket - new step= 0.05 predicted energy= -208.516272 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992081438239 48.00000000000000 7.9185617614996318E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.365 0.729 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.712 beta= 97.968 gamma= 88.916 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198417 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062970E+03 -0.23785E-04 0.23651E-02 - 20 -0.2085063378E+03 -0.35502E-06 0.10484E-05 - 30 -0.2085063387E+03 -0.14015E-07 0.21479E-07 - 40 -0.2085063387E+03 -0.82156E-09 0.77496E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085063387E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420629501E+02 ( 0.50430E+00/electron) - hartree energy : 0.4597652512E+02 ( 0.95784E+00/electron) - exc-corr energy : -0.5249340748E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021145524E+03 ( -0.96245E+01/ion) - - kinetic (planewave) : 0.1473822330E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440189364E+03 ( -0.30004E+01/electron) - V_nl (planewave) : -0.3238200559E+01 ( -0.67463E-01/electron) - V_Coul (planewave) : 0.9195305024E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787185128E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357583915E+00 - - orbital energies: - 0.7053315E+00 ( 19.193eV) - 0.6093539E+00 ( 16.581eV) - 0.5793333E+00 ( 15.765eV) - 0.5620295E+00 ( 15.294eV) - 0.5568424E+00 ( 15.153eV) - 0.5457620E+00 ( 14.851eV) - 0.5441270E+00 ( 14.807eV) - 0.5436981E+00 ( 14.795eV) - 0.5301747E+00 ( 14.427eV) - 0.5155787E+00 ( 14.030eV) - 0.5067996E+00 ( 13.791eV) - 0.4940544E+00 ( 13.444eV) - 0.4731347E+00 ( 12.875eV) - 0.4663502E+00 ( 12.690eV) - 0.4637342E+00 ( 12.619eV) - 0.4339275E+00 ( 11.808eV) - 0.4249072E+00 ( 11.562eV) - 0.4200630E+00 ( 11.431eV) - 0.4022132E+00 ( 10.945eV) - 0.3913658E+00 ( 10.650eV) - 0.3616049E+00 ( 9.840eV) - 0.3547396E+00 ( 9.653eV) - 0.3393191E+00 ( 9.233eV) - 0.3277395E+00 ( 8.918eV) - 0.3213809E+00 ( 8.745eV) - 0.3188741E+00 ( 8.677eV) - 0.3161057E+00 ( 8.602eV) - 0.2986805E+00 ( 8.128eV) - 0.2733166E+00 ( 7.437eV) - 0.2344361E+00 ( 6.379eV) - 0.2097693E+00 ( 5.708eV) - 0.2038915E+00 ( 5.548eV) - 0.1825541E+00 ( 4.968eV) - 0.1820883E+00 ( 4.955eV) - 0.1694294E+00 ( 4.610eV) - 0.1560800E+00 ( 4.247eV) - -0.5611249E-01 ( -1.527eV) - -0.9198082E-01 ( -2.503eV) - -0.1148914E+00 ( -3.126eV) - -0.1291176E+00 ( -3.513eV) - -0.1356211E+00 ( -3.690eV) - -0.1433005E+00 ( -3.899eV) - -0.1733182E+00 ( -4.716eV) - -0.2273579E+00 ( -6.187eV) - -0.2529036E+00 ( -6.882eV) - -0.2831952E+00 ( -7.706eV) - -0.3095487E+00 ( -8.423eV) - -0.3982955E+00 ( -10.838eV) - - Total PSPW energy : -0.2085063387E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309033E+01 - main loop : 0.127123E+02 - epilogue : 0.352938E-01 - total : 0.158379E+02 - cputime/step: 0.147817E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.102561E+00 0.119257E-02 - dot products : 0.239837E+01 0.278881E-01 - geodesic : 0.232386E+01 0.270216E-01 - ffm_dgemm : 0.456050E+00 0.530290E-02 - fmf_dgemm : 0.181391E+01 0.210920E-01 - m_diagonalize : 0.443349E-01 0.515522E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304075E+00 0.353576E-02 - local pseudopotentials : 0.550032E-03 0.639572E-05 - non-local pseudopotentials : 0.308159E+01 0.358324E-01 - hartree potentials : 0.126834E-01 0.147481E-03 - ion-ion interaction : 0.118249E+01 0.137499E-01 - structure factors : 0.950823E-01 0.110561E-02 - phase factors : 0.569820E-04 0.662582E-06 - masking and packing : 0.406953E+00 0.473201E-02 - queue fft : 0.394735E+01 0.458994E-01 - queue fft (serial) : 0.216667E+01 0.251938E-01 - queue fft (message passing): 0.146988E+01 0.170917E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.726 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.725 beta= 97.962 gamma= 88.924 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199006 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085162478E+03 -0.27128E-06 0.20712E-04 - 20 -0.2085162484E+03 -0.57660E-08 0.10851E-07 - 30 -0.2085162484E+03 -0.86806E-09 0.26201E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085162484E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419951083E+02 ( 0.50416E+00/electron) - hartree energy : 0.4598690856E+02 ( 0.95806E+00/electron) - exc-corr energy : -0.5249444562E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021076873E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1474016040E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1440529583E+03 ( -0.30011E+01/electron) - V_nl (planewave) : -0.3249669778E+01 ( -0.67701E-01/electron) - V_Coul (planewave) : 0.9197381711E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787328220E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358260008E+00 - - orbital energies: - 0.7052588E+00 ( 19.191eV) - 0.6094252E+00 ( 16.583eV) - 0.5794230E+00 ( 15.767eV) - 0.5617066E+00 ( 15.285eV) - 0.5559984E+00 ( 15.130eV) - 0.5457013E+00 ( 14.849eV) - 0.5438511E+00 ( 14.799eV) - 0.5434108E+00 ( 14.787eV) - 0.5301428E+00 ( 14.426eV) - 0.5155673E+00 ( 14.029eV) - 0.5068488E+00 ( 13.792eV) - 0.4941520E+00 ( 13.447eV) - 0.4732391E+00 ( 12.878eV) - 0.4663045E+00 ( 12.689eV) - 0.4637245E+00 ( 12.619eV) - 0.4337888E+00 ( 11.804eV) - 0.4245423E+00 ( 11.552eV) - 0.4196316E+00 ( 11.419eV) - 0.4021063E+00 ( 10.942eV) - 0.3913327E+00 ( 10.649eV) - 0.3614394E+00 ( 9.835eV) - 0.3545459E+00 ( 9.648eV) - 0.3393330E+00 ( 9.234eV) - 0.3276087E+00 ( 8.915eV) - 0.3211891E+00 ( 8.740eV) - 0.3188486E+00 ( 8.676eV) - 0.3160567E+00 ( 8.600eV) - 0.2986539E+00 ( 8.127eV) - 0.2730916E+00 ( 7.431eV) - 0.2343835E+00 ( 6.378eV) - 0.2098223E+00 ( 5.710eV) - 0.2038834E+00 ( 5.548eV) - 0.1825730E+00 ( 4.968eV) - 0.1820815E+00 ( 4.955eV) - 0.1693605E+00 ( 4.609eV) - 0.1561637E+00 ( 4.249eV) - -0.5611383E-01 ( -1.527eV) - -0.9202589E-01 ( -2.504eV) - -0.1148521E+00 ( -3.125eV) - -0.1290906E+00 ( -3.513eV) - -0.1356164E+00 ( -3.690eV) - -0.1432521E+00 ( -3.898eV) - -0.1732720E+00 ( -4.715eV) - -0.2273375E+00 ( -6.186eV) - -0.2528861E+00 ( -6.881eV) - -0.2831752E+00 ( -7.706eV) - -0.3095396E+00 ( -8.423eV) - -0.3982738E+00 ( -10.838eV) - - Total PSPW energy : -0.2085162484E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308248E+01 - main loop : 0.899977E+01 - epilogue : 0.368750E-01 - total : 0.121191E+02 - cputime/step: 0.147537E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.748074E-01 0.122635E-02 - dot products : 0.166692E+01 0.273265E-01 - geodesic : 0.164205E+01 0.269188E-01 - ffm_dgemm : 0.319224E+00 0.523317E-02 - fmf_dgemm : 0.124752E+01 0.204512E-01 - m_diagonalize : 0.310917E-01 0.509700E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.215685E+00 0.353582E-02 - local pseudopotentials : 0.636101E-03 0.104279E-04 - non-local pseudopotentials : 0.207275E+01 0.339795E-01 - hartree potentials : 0.823331E-02 0.134972E-03 - ion-ion interaction : 0.886326E+00 0.145299E-01 - structure factors : 0.670257E-01 0.109878E-02 - phase factors : 0.569820E-04 0.934132E-06 - masking and packing : 0.314045E+00 0.514827E-02 - queue fft : 0.284581E+01 0.466527E-01 - queue fft (serial) : 0.155474E+01 0.254876E-01 - queue fft (message passing): 0.107204E+01 0.175744E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:39 2011 <<< -warning: line search wanted E= -208.516272 found E= -208.506339 Backtracked to alpha= 0.01 - - -------- - Step 96 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98347501 5.50948009 3.05282913 - 2 Si 14.0000 4.37287847 6.30752174 6.56858243 - 3 Si 14.0000 1.97678489 10.00262888 3.33548132 - 4 Si 14.0000 3.37956859 1.81437295 6.28593025 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24298858 9.15397154 8.73833502 - 7 Mg 12.0000 4.11336490 2.66303029 0.88307654 - 8 O 8.0000 0.10951891 8.29911599 1.64472156 - 9 O 8.0000 5.24683457 3.51788584 7.97669000 - 10 O 8.0000 3.49152737 7.26476690 3.45136648 - 11 O 8.0000 1.86482611 4.55223493 6.17004508 - 12 O 8.0000 0.59550233 5.83504473 9.56230628 - 13 O 8.0000 4.76085115 5.98195710 0.05910528 - 14 O 8.0000 1.26994365 2.11004473 2.34191880 - 15 O 8.0000 4.08640983 9.70695710 7.27949276 - 16 O 8.0000 4.60679458 11.32287473 3.58106716 - 17 O 8.0000 0.74955890 0.49412710 6.04034441 - 18 O 8.0000 0.12907944 7.71200679 5.62014135 - 19 O 8.0000 5.22727404 4.10499504 4.00127021 - 20 H 1.0000 5.57162866 9.27724287 4.86045592 - 21 H 1.0000 -0.21527518 2.53975896 4.76095564 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.726 9.621 > - a= 6.721 b= 10.964 c= 9.745 - alpha= 85.725 beta= 97.962 gamma= 88.924 - omega= 708.9 + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.944 beta= 97.973 gamma= 88.930 + omega= 709.1 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -122342,8 +127993,33 @@ warning: line search wanted E= -208.516272 found E= -208.506339 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:55:03 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs @@ -122402,20 +128078,20 @@ warning: line search wanted E= -208.516272 found E= -208.506339 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.726 9.621 > + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.725 beta= 97.962 gamma= 88.924 - omega= 708.9 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.944 beta= 97.973 gamma= 88.930 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199006 + madelung= 1.64167816 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -122430,82 +128106,84 @@ warning: line search wanted E= -208.516272 found E= -208.506339 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:55:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085162484E+03 -0.37620E-09 0.33151E-12 + 10 -0.2085214244E+03 -0.11885E-06 0.21889E-04 + 20 -0.2085214247E+03 -0.15623E-08 0.61543E-08 + 30 -0.2085214247E+03 -0.86301E-09 0.19716E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:40 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:55:15 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085162484E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419951080E+02 ( 0.50416E+00/electron) - hartree energy : 0.4598690855E+02 ( 0.95806E+00/electron) - exc-corr energy : -0.5249444565E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021076873E+03 ( -0.96242E+01/ion) + total energy : -0.2085214247E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413431699E+02 ( 0.50280E+00/electron) + hartree energy : 0.4603675394E+02 ( 0.95910E+00/electron) + exc-corr energy : -0.5250495834E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020011551E+03 ( -0.96191E+01/ion) - kinetic (planewave) : 0.1474016041E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1440529577E+03 ( -0.30011E+01/electron) - V_nl (planewave) : -0.3249670478E+01 ( -0.67701E-01/electron) - V_Coul (planewave) : 0.9197381710E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787328224E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358260010E+00 + kinetic (planewave) : 0.1474728856E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442444575E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3280493299E+01 ( -0.68344E-01/electron) + V_Coul (planewave) : 0.9207350788E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6788712573E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363474283E+00 orbital energies: - 0.7052588E+00 ( 19.191eV) - 0.6094252E+00 ( 16.583eV) - 0.5794230E+00 ( 15.767eV) - 0.5617066E+00 ( 15.285eV) - 0.5559984E+00 ( 15.130eV) - 0.5457013E+00 ( 14.849eV) - 0.5438511E+00 ( 14.799eV) - 0.5434108E+00 ( 14.787eV) - 0.5301428E+00 ( 14.426eV) - 0.5155673E+00 ( 14.029eV) - 0.5068488E+00 ( 13.792eV) - 0.4941520E+00 ( 13.447eV) - 0.4732391E+00 ( 12.878eV) - 0.4663045E+00 ( 12.689eV) - 0.4637245E+00 ( 12.619eV) - 0.4337888E+00 ( 11.804eV) - 0.4245423E+00 ( 11.552eV) - 0.4196316E+00 ( 11.419eV) - 0.4021063E+00 ( 10.942eV) - 0.3913327E+00 ( 10.649eV) - 0.3614394E+00 ( 9.835eV) - 0.3545459E+00 ( 9.648eV) - 0.3393330E+00 ( 9.234eV) - 0.3276087E+00 ( 8.915eV) - 0.3211891E+00 ( 8.740eV) - 0.3188486E+00 ( 8.676eV) - 0.3160567E+00 ( 8.600eV) - 0.2986539E+00 ( 8.127eV) - 0.2730916E+00 ( 7.431eV) - 0.2343835E+00 ( 6.378eV) - 0.2098223E+00 ( 5.710eV) - 0.2038834E+00 ( 5.548eV) - 0.1825730E+00 ( 4.968eV) - 0.1820815E+00 ( 4.955eV) - 0.1693605E+00 ( 4.609eV) - 0.1561636E+00 ( 4.249eV) - -0.5611383E-01 ( -1.527eV) - -0.9202587E-01 ( -2.504eV) - -0.1148521E+00 ( -3.125eV) - -0.1290906E+00 ( -3.513eV) - -0.1356164E+00 ( -3.690eV) - -0.1432521E+00 ( -3.898eV) - -0.1732720E+00 ( -4.715eV) - -0.2273375E+00 ( -6.186eV) - -0.2528861E+00 ( -6.881eV) - -0.2831752E+00 ( -7.706eV) - -0.3095396E+00 ( -8.423eV) - -0.3982738E+00 ( -10.838eV) + 0.7051662E+00 ( 19.189eV) + 0.6115829E+00 ( 16.642eV) + 0.5778186E+00 ( 15.723eV) + 0.5627613E+00 ( 15.314eV) + 0.5564291E+00 ( 15.141eV) + 0.5466891E+00 ( 14.876eV) + 0.5415607E+00 ( 14.737eV) + 0.5413621E+00 ( 14.731eV) + 0.5283915E+00 ( 14.378eV) + 0.5143860E+00 ( 13.997eV) + 0.5053716E+00 ( 13.752eV) + 0.4964821E+00 ( 13.510eV) + 0.4706352E+00 ( 12.807eV) + 0.4644909E+00 ( 12.640eV) + 0.4636301E+00 ( 12.616eV) + 0.4302703E+00 ( 11.708eV) + 0.4253740E+00 ( 11.575eV) + 0.4184904E+00 ( 11.388eV) + 0.4018288E+00 ( 10.934eV) + 0.3879286E+00 ( 10.556eV) + 0.3606672E+00 ( 9.814eV) + 0.3535636E+00 ( 9.621eV) + 0.3409051E+00 ( 9.277eV) + 0.3264262E+00 ( 8.883eV) + 0.3205766E+00 ( 8.723eV) + 0.3199347E+00 ( 8.706eV) + 0.3155339E+00 ( 8.586eV) + 0.2989206E+00 ( 8.134eV) + 0.2730357E+00 ( 7.430eV) + 0.2338160E+00 ( 6.363eV) + 0.2115193E+00 ( 5.756eV) + 0.2030347E+00 ( 5.525eV) + 0.1848601E+00 ( 5.030eV) + 0.1819393E+00 ( 4.951eV) + 0.1657619E+00 ( 4.511eV) + 0.1523948E+00 ( 4.147eV) + -0.5896893E-01 ( -1.605eV) + -0.9369583E-01 ( -2.550eV) + -0.1141990E+00 ( -3.108eV) + -0.1275933E+00 ( -3.472eV) + -0.1369140E+00 ( -3.726eV) + -0.1424170E+00 ( -3.875eV) + -0.1749446E+00 ( -4.761eV) + -0.2281922E+00 ( -6.209eV) + -0.2524971E+00 ( -6.871eV) + -0.2839211E+00 ( -7.726eV) + -0.3137744E+00 ( -8.538eV) + -0.3992632E+00 ( -10.865eV) - Total PSPW energy : -0.2085162484E+03 + Total PSPW energy : -0.2085214247E+03 === Spin Contamination === @@ -122541,32 +128219,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00164 0.00055 0.00065 ) - 2 Si ( 0.00164 -0.00055 -0.00065 ) - 3 Si ( 0.00240 -0.00425 -0.00031 ) - 4 Si ( -0.00240 0.00425 0.00031 ) + 1 Si ( -0.00330 0.00170 0.00630 ) + 2 Si ( 0.00330 -0.00170 -0.00630 ) + 3 Si ( 0.00249 -0.00518 -0.00115 ) + 4 Si ( -0.00249 0.00518 0.00115 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00004 -0.00382 -0.00450 ) - 7 Mg ( -0.00004 0.00382 0.00450 ) - 8 O ( -0.00044 0.00565 0.00186 ) - 9 O ( 0.00044 -0.00565 -0.00186 ) - 10 O ( -0.00106 0.00422 -0.00468 ) - 11 O ( 0.00106 -0.00422 0.00468 ) - 12 O ( -0.00153 0.00241 -0.00451 ) - 13 O ( 0.00153 -0.00241 0.00451 ) - 14 O ( -0.00090 0.00816 0.00014 ) - 15 O ( 0.00090 -0.00816 -0.00014 ) - 16 O ( -0.00325 -0.00379 0.00116 ) - 17 O ( 0.00325 0.00379 -0.00116 ) - 18 O ( 0.00290 0.00195 0.00635 ) - 19 O ( -0.00290 -0.00195 -0.00635 ) - 20 H ( 0.00075 0.00020 0.00066 ) - 21 H ( -0.00075 -0.00020 -0.00066 ) + 6 Mg ( -0.00344 -0.00231 -0.00157 ) + 7 Mg ( 0.00344 0.00231 0.00157 ) + 8 O ( -0.00182 0.00520 -0.00704 ) + 9 O ( 0.00182 -0.00520 0.00704 ) + 10 O ( 0.00564 0.00416 -0.00877 ) + 11 O ( -0.00564 -0.00416 0.00877 ) + 12 O ( -0.00194 -0.00630 -0.00311 ) + 13 O ( 0.00194 0.00630 0.00311 ) + 14 O ( -0.00287 0.00248 -0.00162 ) + 15 O ( 0.00287 -0.00248 0.00162 ) + 16 O ( -0.00101 -0.01035 0.00191 ) + 17 O ( 0.00101 0.01035 -0.00191 ) + 18 O ( -0.00567 0.00046 -0.01061 ) + 19 O ( 0.00567 -0.00046 0.01061 ) + 20 H ( -0.00182 0.00206 0.00092 ) + 21 H ( 0.00182 -0.00206 -0.00092 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.250805E-01 - |F|/nion = 0.119431E-02 - max|Fatom|= 0.821518E-02 ( 0.422eV/Angstrom) + |F| = 0.360154E-01 + |F|/nion = 0.171502E-02 + max|Fatom|= 0.120436E-01 ( 0.619eV/Angstrom) pseudopotential is not correctly formatted: @@ -122593,23 +128271,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00138 -0.00613 0.00590 ) - ( -0.01243 0.00686 -0.01518 ) - ( 0.00873 -0.01351 0.00136 ) + S = ( -0.00585 -0.00645 0.00922 ) + ( -0.01334 0.00430 -0.01797 ) + ( 0.01351 -0.01601 0.00145 ) =================================================== - |S| = 0.27694E-01 - pressure = 0.320E-02 au - = 0.941E+00 Mbar - = 0.941E+02 GPa - = 0.929E+06 atm + |S| = 0.33484E-01 + pressure = -.354E-04 au + = -.104E-01 Mbar + = -.104E+01 GPa + = -.103E+05 atm - dE/da = 0.00114 - dE/db = 0.00686 - dE/dc = -0.00062 - dE/dalpha = 0.14964 - dE/dbeta = -0.05883 - dE/dgamma = 0.08826 + dE/da = -0.00610 + dE/db = 0.00430 + dE/dc = -0.00113 + dE/dalpha = 0.17737 + dE/dbeta = -0.09100 + dE/dgamma = 0.09565 output psi filename:/scratch/talc2/talc2.movecs @@ -122618,47 +128296,50 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.222130E+00 - main loop : 0.553627E+01 - epilogue : 0.357041E-01 - total : 0.579410E+01 - cputime/step: 0.138407E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.304467E+01 + main loop : 0.129979E+02 + epilogue : 0.367110E-01 + total : 0.160793E+02 + cputime/step: 0.245243E+00 ( 53 evalulations, 22 linesearches) Time spent doing total step - FFTs : 0.327494E-01 0.818735E-02 - dot products : 0.327772E+00 0.819430E-01 - geodesic : 0.432072E-01 0.108018E-01 - ffm_dgemm : 0.140700E-01 0.351751E-02 - fmf_dgemm : 0.402184E-01 0.100546E-01 - m_diagonalize : 0.243592E-02 0.608981E-03 + FFTs : 0.942521E-01 0.177834E-02 + dot products : 0.182630E+01 0.344585E-01 + geodesic : 0.150624E+01 0.284195E-01 + ffm_dgemm : 0.259340E+00 0.489321E-02 + fmf_dgemm : 0.111694E+01 0.210743E-01 + m_diagonalize : 0.261068E-01 0.492582E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141599E-01 0.353998E-02 - local pseudopotentials : 0.487185E-02 0.121796E-02 - non-local pseudopotentials : 0.529354E+00 0.132339E+00 - hartree potentials : 0.564337E-03 0.141084E-03 - ion-ion interaction : 0.124029E+01 0.310074E+00 - structure factors : 0.315785E-01 0.789464E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.458167E-01 0.114542E-01 - queue fft : 0.187455E+00 0.468639E-01 - queue fft (serial) : 0.101988E+00 0.254969E-01 - queue fft (message passing): 0.709913E-01 0.177478E-01 + exchange correlation : 0.187067E+00 0.352956E-02 + local pseudopotentials : 0.496292E-02 0.936400E-04 + non-local pseudopotentials : 0.242729E+01 0.457980E-01 + hartree potentials : 0.807929E-02 0.152439E-03 + ion-ion interaction : 0.184024E+01 0.347216E-01 + structure factors : 0.837896E-01 0.158094E-02 + phase factors : 0.681877E-04 0.128656E-05 + masking and packing : 0.251474E+00 0.474479E-02 + queue fft : 0.243500E+01 0.459433E-01 + queue fft (serial) : 0.133078E+01 0.251091E-01 + queue fft (message passing): 0.899122E+00 0.169646E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:21:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:55:19 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 96 -208.51624841 -2.3D-05 0.14964 0.03763 0.00002 0.00011 5457.5 +@ 91 -208.52142466 3.9D-03 0.17737 0.04962 0.00007 0.00051 6424.0 ok ok - Forcing step in negative mode 1 eval=-7.4D-01 grad= 1.3D-04 step=-9.0D-03 + Taking step in negative mode 1 eval=-7.3D+00 grad=-2.3D-01 step= 3.2D-02 + Limiting step in negative mode 2 eval=-8.1D-01 grad= 2.0D-01 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.50 + Restricting overall step due to uphill motion. alpha= 0.25 **************************************************** * * * NWPW PSPW Calculation * @@ -122674,7 +128355,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:45 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:55:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -122704,289 +128385,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978004595385 48.00000000000000 2.1995404615182679E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.149 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.395 0.797 9.611 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.712 b= 10.960 c= 9.745 - alpha= 85.309 beta= 98.125 gamma= 88.728 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64185844 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994674E+03 -0.30183E-04 0.29378E-02 - 20 -0.2084995194E+03 -0.47386E-06 0.13674E-05 - 30 -0.2084995206E+03 -0.20204E-07 0.30959E-07 - 40 -0.2084995206E+03 -0.66292E-09 0.11220E-08 - 50 -0.2084995206E+03 -0.50487E-09 0.20807E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995206E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2435128857E+02 ( 0.50732E+00/electron) - hartree energy : 0.4593107398E+02 ( 0.95690E+00/electron) - exc-corr energy : -0.5251896602E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2023054475E+03 ( -0.96336E+01/ion) - - kinetic (planewave) : 0.1475017417E+03 ( 0.30730E+01/electron) - V_local (planewave) : -0.1438465982E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3261324652E+01 ( -0.67944E-01/electron) - V_Coul (planewave) : 0.9186214796E+02 ( 0.19138E+01/electron) - V_xc. (planewave) : -0.6790467829E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8349084676E+00 - - orbital energies: - 0.7069176E+00 ( 19.236eV) - 0.6111336E+00 ( 16.630eV) - 0.5809572E+00 ( 15.809eV) - 0.5649879E+00 ( 15.374eV) - 0.5601001E+00 ( 15.241eV) - 0.5473972E+00 ( 14.896eV) - 0.5464621E+00 ( 14.870eV) - 0.5456923E+00 ( 14.849eV) - 0.5323119E+00 ( 14.485eV) - 0.5178782E+00 ( 14.092eV) - 0.5085716E+00 ( 13.839eV) - 0.4946027E+00 ( 13.459eV) - 0.4743201E+00 ( 12.907eV) - 0.4675321E+00 ( 12.722eV) - 0.4646402E+00 ( 12.644eV) - 0.4351008E+00 ( 11.840eV) - 0.4257536E+00 ( 11.585eV) - 0.4229822E+00 ( 11.510eV) - 0.4034451E+00 ( 10.978eV) - 0.3934260E+00 ( 10.706eV) - 0.3631433E+00 ( 9.882eV) - 0.3553136E+00 ( 9.669eV) - 0.3405400E+00 ( 9.267eV) - 0.3300120E+00 ( 8.980eV) - 0.3214843E+00 ( 8.748eV) - 0.3199695E+00 ( 8.707eV) - 0.3179690E+00 ( 8.652eV) - 0.2999989E+00 ( 8.163eV) - 0.2749446E+00 ( 7.482eV) - 0.2363517E+00 ( 6.432eV) - 0.2100480E+00 ( 5.716eV) - 0.2055426E+00 ( 5.593eV) - 0.1838295E+00 ( 5.002eV) - 0.1835668E+00 ( 4.995eV) - 0.1699530E+00 ( 4.625eV) - 0.1572861E+00 ( 4.280eV) - -0.5382530E-01 ( -1.465eV) - -0.8898710E-01 ( -2.421eV) - -0.1131144E+00 ( -3.078eV) - -0.1274236E+00 ( -3.467eV) - -0.1335452E+00 ( -3.634eV) - -0.1428507E+00 ( -3.887eV) - -0.1728484E+00 ( -4.703eV) - -0.2264594E+00 ( -6.162eV) - -0.2515753E+00 ( -6.846eV) - -0.2831587E+00 ( -7.705eV) - -0.3071246E+00 ( -8.357eV) - -0.3976080E+00 ( -10.820eV) - - Total PSPW energy : -0.2084995206E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308928E+01 - main loop : 0.139134E+02 - epilogue : 0.370679E-01 - total : 0.170398E+02 - cputime/step: 0.149607E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116177E+00 0.124921E-02 - dot products : 0.239654E+01 0.257693E-01 - geodesic : 0.249418E+01 0.268191E-01 - ffm_dgemm : 0.510731E+00 0.549173E-02 - fmf_dgemm : 0.205893E+01 0.221390E-01 - m_diagonalize : 0.488954E-01 0.525757E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329409E+00 0.354204E-02 - local pseudopotentials : 0.643969E-03 0.692439E-05 - non-local pseudopotentials : 0.312129E+01 0.335622E-01 - hartree potentials : 0.120544E-01 0.129618E-03 - ion-ion interaction : 0.147756E+01 0.158878E-01 - structure factors : 0.105999E+00 0.113977E-02 - phase factors : 0.588894E-04 0.633219E-06 - masking and packing : 0.506915E+00 0.545070E-02 - queue fft : 0.451374E+01 0.485349E-01 - queue fft (serial) : 0.244463E+01 0.262864E-01 - queue fft (message passing): 0.174029E+01 0.187128E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:02 2011 <<< - Line search: - step= 1.00 grad=-2.1D-03 hess= 1.9D-02 energy= -208.499521 mode=bracket - new step= 0.06 predicted energy= -208.516307 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987189277772 47.99999999999999 1.2810722228095983E-004 + 47.99946719937074 48.00000000000000 5.3280062925864513E-004 number of processors used: 1 processor grid : 1 x 1 @@ -123045,18 +128444,18 @@ Time spent doing total step cell_name: cell_default lattice: a1=< 6.720 0.128 0.000 > a2=< 0.000 10.964 0.000 > - a3=< -1.365 0.730 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > + a3=< -1.372 0.901 9.605 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.055 > + b3=< 0.000 0.000 0.654 > lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.702 beta= 97.971 gamma= 88.913 - omega= 708.8 + alpha= 84.694 beta= 97.992 gamma= 88.906 + omega= 707.8 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198168 + madelung= 1.64287379 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -123071,85 +128470,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:05 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:55:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085063417E+03 -0.26204E-04 0.26330E-02 - 20 -0.2085063867E+03 -0.39398E-06 0.11572E-05 - 30 -0.2085063876E+03 -0.16001E-07 0.23659E-07 - 40 -0.2085063877E+03 -0.70077E-09 0.92612E-09 + 10 -0.2085013957E+03 -0.16920E-03 0.20920E-01 + 20 -0.2085017007E+03 -0.23938E-05 0.92180E-05 + 30 -0.2085017064E+03 -0.91088E-07 0.15702E-06 + 40 -0.2085017066E+03 -0.39482E-08 0.53690E-08 + 50 -0.2085017066E+03 -0.94775E-09 0.13117E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:55:39 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085063877E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420932530E+02 ( 0.50436E+00/electron) - hartree energy : 0.4597569614E+02 ( 0.95783E+00/electron) - exc-corr energy : -0.5249398612E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021186273E+03 ( -0.96247E+01/ion) + total energy : -0.2085017066E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2425597745E+02 ( 0.50533E+00/electron) + hartree energy : 0.4590550921E+02 ( 0.95636E+00/electron) + exc-corr energy : -0.5251356506E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2022359128E+03 ( -0.96303E+01/ion) - kinetic (planewave) : 0.1473852149E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1440157413E+03 ( -0.30003E+01/electron) - V_nl (planewave) : -0.3238943960E+01 ( -0.67478E-01/electron) - V_Coul (planewave) : 0.9195139227E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787259662E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357411542E+00 + kinetic (planewave) : 0.1474805866E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1438718615E+03 ( -0.29973E+01/electron) + V_nl (planewave) : -0.3266463105E+01 ( -0.68051E-01/electron) + V_Coul (planewave) : 0.9181101843E+02 ( 0.19127E+01/electron) + V_xc. (planewave) : -0.6789730296E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8355310485E+00 orbital energies: - 0.7053659E+00 ( 19.194eV) - 0.6093953E+00 ( 16.583eV) - 0.5793614E+00 ( 15.765eV) - 0.5620886E+00 ( 15.295eV) - 0.5568924E+00 ( 15.154eV) - 0.5457958E+00 ( 14.852eV) - 0.5441679E+00 ( 14.808eV) - 0.5437576E+00 ( 14.797eV) - 0.5302226E+00 ( 14.428eV) - 0.5156246E+00 ( 14.031eV) - 0.5068372E+00 ( 13.792eV) - 0.4940705E+00 ( 13.444eV) - 0.4731664E+00 ( 12.876eV) - 0.4663705E+00 ( 12.691eV) - 0.4637556E+00 ( 12.620eV) - 0.4339516E+00 ( 11.809eV) - 0.4249189E+00 ( 11.563eV) - 0.4201218E+00 ( 11.432eV) - 0.4022375E+00 ( 10.946eV) - 0.3914120E+00 ( 10.651eV) - 0.3616309E+00 ( 9.841eV) - 0.3547436E+00 ( 9.653eV) - 0.3393429E+00 ( 9.234eV) - 0.3277914E+00 ( 8.920eV) - 0.3213783E+00 ( 8.745eV) - 0.3188992E+00 ( 8.678eV) - 0.3161482E+00 ( 8.603eV) - 0.2987088E+00 ( 8.128eV) - 0.2733422E+00 ( 7.438eV) - 0.2344793E+00 ( 6.381eV) - 0.2097751E+00 ( 5.708eV) - 0.2039243E+00 ( 5.549eV) - 0.1825763E+00 ( 4.968eV) - 0.1821261E+00 ( 4.956eV) - 0.1694395E+00 ( 4.611eV) - 0.1561052E+00 ( 4.248eV) - -0.5606154E-01 ( -1.526eV) - -0.9190955E-01 ( -2.501eV) - -0.1148512E+00 ( -3.125eV) - -0.1290807E+00 ( -3.512eV) - -0.1355763E+00 ( -3.689eV) - -0.1432919E+00 ( -3.899eV) - -0.1733098E+00 ( -4.716eV) - -0.2273388E+00 ( -6.186eV) - -0.2528735E+00 ( -6.881eV) - -0.2831959E+00 ( -7.706eV) - -0.3094932E+00 ( -8.422eV) - -0.3982803E+00 ( -10.838eV) + 0.7035362E+00 ( 19.144eV) + 0.6104217E+00 ( 16.611eV) + 0.5793717E+00 ( 15.766eV) + 0.5642265E+00 ( 15.354eV) + 0.5609739E+00 ( 15.265eV) + 0.5478650E+00 ( 14.908eV) + 0.5467842E+00 ( 14.879eV) + 0.5444976E+00 ( 14.817eV) + 0.5314579E+00 ( 14.462eV) + 0.5173678E+00 ( 14.078eV) + 0.5066685E+00 ( 13.787eV) + 0.4940255E+00 ( 13.443eV) + 0.4713748E+00 ( 12.827eV) + 0.4649690E+00 ( 12.653eV) + 0.4646305E+00 ( 12.643eV) + 0.4318125E+00 ( 11.750eV) + 0.4260114E+00 ( 11.592eV) + 0.4215915E+00 ( 11.472eV) + 0.4029525E+00 ( 10.965eV) + 0.3925830E+00 ( 10.683eV) + 0.3609431E+00 ( 9.822eV) + 0.3540916E+00 ( 9.635eV) + 0.3396877E+00 ( 9.243eV) + 0.3294389E+00 ( 8.965eV) + 0.3198844E+00 ( 8.705eV) + 0.3198577E+00 ( 8.704eV) + 0.3178011E+00 ( 8.648eV) + 0.2985897E+00 ( 8.125eV) + 0.2733350E+00 ( 7.438eV) + 0.2363697E+00 ( 6.432eV) + 0.2107137E+00 ( 5.734eV) + 0.2044013E+00 ( 5.562eV) + 0.1851305E+00 ( 5.038eV) + 0.1836307E+00 ( 4.997eV) + 0.1671211E+00 ( 4.548eV) + 0.1550936E+00 ( 4.220eV) + -0.5414975E-01 ( -1.474eV) + -0.9057209E-01 ( -2.465eV) + -0.1128293E+00 ( -3.070eV) + -0.1274353E+00 ( -3.468eV) + -0.1363426E+00 ( -3.710eV) + -0.1442855E+00 ( -3.926eV) + -0.1749625E+00 ( -4.761eV) + -0.2272160E+00 ( -6.183eV) + -0.2514013E+00 ( -6.841eV) + -0.2848439E+00 ( -7.751eV) + -0.3087547E+00 ( -8.402eV) + -0.3984298E+00 ( -10.842eV) - Total PSPW energy : -0.2085063877E+03 + Total PSPW energy : -0.2085017066E+03 === Spin Contamination === @@ -123185,40 +128585,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308159E+01 - main loop : 0.126788E+02 - epilogue : 0.360730E-01 - total : 0.157965E+02 - cputime/step: 0.147428E+00 ( 86 evalulations, 39 linesearches) + prologue : 0.305795E+01 + main loop : 0.168717E+02 + epilogue : 0.376499E-01 + total : 0.199673E+02 + cputime/step: 0.159167E+00 ( 106 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.104120E+00 0.121070E-02 - dot products : 0.231484E+01 0.269168E-01 - geodesic : 0.236462E+01 0.274955E-01 - ffm_dgemm : 0.475657E+00 0.553090E-02 - fmf_dgemm : 0.188089E+01 0.218708E-01 - m_diagonalize : 0.464282E-01 0.539863E-03 + FFTs : 0.131581E+00 0.124133E-02 + dot products : 0.332499E+01 0.313679E-01 + geodesic : 0.315301E+01 0.297454E-01 + ffm_dgemm : 0.533153E+00 0.502975E-02 + fmf_dgemm : 0.242681E+01 0.228945E-01 + m_diagonalize : 0.532877E-01 0.502715E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304301E+00 0.353839E-02 - local pseudopotentials : 0.658035E-03 0.765157E-05 - non-local pseudopotentials : 0.291129E+01 0.338522E-01 - hartree potentials : 0.121176E-01 0.140903E-03 - ion-ion interaction : 0.118182E+01 0.137421E-01 - structure factors : 0.923185E-01 0.107347E-02 - phase factors : 0.679493E-04 0.790108E-06 - masking and packing : 0.432182E+00 0.502537E-02 - queue fft : 0.403819E+01 0.469557E-01 - queue fft (serial) : 0.218973E+01 0.254620E-01 - queue fft (message passing): 0.153978E+01 0.179045E-01 + exchange correlation : 0.372985E+00 0.351873E-02 + local pseudopotentials : 0.576019E-03 0.543414E-05 + non-local pseudopotentials : 0.440292E+01 0.415369E-01 + hartree potentials : 0.167127E-01 0.157667E-03 + ion-ion interaction : 0.147842E+01 0.139473E-01 + structure factors : 0.125598E+00 0.118489E-02 + phase factors : 0.801086E-04 0.755742E-06 + masking and packing : 0.466005E+00 0.439627E-02 + queue fft : 0.495320E+01 0.467283E-01 + queue fft (serial) : 0.266177E+01 0.251110E-01 + queue fft (message passing): 0.186089E+01 0.175556E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:22:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:55:39 2011 <<< + Line search: + step= 0.25 grad=-2.6D-02 hess= 4.2D-01 energy= -208.501707 mode=bracket + new step= 0.03 predicted energy= -208.521817 **************************************************** * * * NWPW PSPW Calculation * @@ -123234,557 +128637,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.727 9.621 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.720 beta= 97.965 gamma= 88.921 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198795 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062950E+03 -0.44386E-07 0.51546E-05 - 20 -0.2085062950E+03 -0.70276E-09 0.19516E-08 - 30 -0.2085062950E+03 -0.51412E-09 0.28360E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062950E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420325097E+02 ( 0.50423E+00/electron) - hartree energy : 0.4597740376E+02 ( 0.95786E+00/electron) - exc-corr energy : -0.5249283339E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021104213E+03 ( -0.96243E+01/ion) - - kinetic (planewave) : 0.1473792962E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440222531E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3237487232E+01 ( -0.67448E-01/electron) - V_Coul (planewave) : 0.9195480753E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787111239E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357757731E+00 - - orbital energies: - 0.7052946E+00 ( 19.192eV) - 0.6093133E+00 ( 16.580eV) - 0.5793035E+00 ( 15.764eV) - 0.5619721E+00 ( 15.292eV) - 0.5567953E+00 ( 15.151eV) - 0.5457302E+00 ( 14.850eV) - 0.5440892E+00 ( 14.806eV) - 0.5436449E+00 ( 14.793eV) - 0.5301272E+00 ( 14.426eV) - 0.5155314E+00 ( 14.028eV) - 0.5067629E+00 ( 13.790eV) - 0.4940336E+00 ( 13.443eV) - 0.4731072E+00 ( 12.874eV) - 0.4663272E+00 ( 12.690eV) - 0.4637092E+00 ( 12.618eV) - 0.4339014E+00 ( 11.807eV) - 0.4248921E+00 ( 11.562eV) - 0.4200082E+00 ( 11.429eV) - 0.4021889E+00 ( 10.944eV) - 0.3913256E+00 ( 10.649eV) - 0.3615756E+00 ( 9.839eV) - 0.3547311E+00 ( 9.653eV) - 0.3392876E+00 ( 9.233eV) - 0.3276916E+00 ( 8.917eV) - 0.3213806E+00 ( 8.745eV) - 0.3188475E+00 ( 8.676eV) - 0.3160652E+00 ( 8.601eV) - 0.2986490E+00 ( 8.127eV) - 0.2732866E+00 ( 7.437eV) - 0.2343992E+00 ( 6.378eV) - 0.2097598E+00 ( 5.708eV) - 0.2038581E+00 ( 5.547eV) - 0.1825305E+00 ( 4.967eV) - 0.1820500E+00 ( 4.954eV) - 0.1694199E+00 ( 4.610eV) - 0.1560548E+00 ( 4.247eV) - -0.5616153E-01 ( -1.528eV) - -0.9204378E-01 ( -2.505eV) - -0.1149295E+00 ( -3.127eV) - -0.1291575E+00 ( -3.515eV) - -0.1356666E+00 ( -3.692eV) - -0.1433122E+00 ( -3.900eV) - -0.1733309E+00 ( -4.717eV) - -0.2273789E+00 ( -6.187eV) - -0.2529319E+00 ( -6.883eV) - -0.2831981E+00 ( -7.706eV) - -0.3095978E+00 ( -8.425eV) - -0.3983106E+00 ( -10.839eV) - - Total PSPW energy : -0.2085062950E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306936E+01 - main loop : 0.737443E+01 - epilogue : 0.357389E-01 - total : 0.104795E+02 - cputime/step: 0.153634E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.586221E-01 0.122129E-02 - dot products : 0.132829E+01 0.276727E-01 - geodesic : 0.126563E+01 0.263672E-01 - ffm_dgemm : 0.251213E+00 0.523361E-02 - fmf_dgemm : 0.993978E+00 0.207079E-01 - m_diagonalize : 0.252013E-01 0.525028E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.169762E+00 0.353672E-02 - local pseudopotentials : 0.611067E-03 0.127306E-04 - non-local pseudopotentials : 0.174664E+01 0.363884E-01 - hartree potentials : 0.679445E-02 0.141551E-03 - ion-ion interaction : 0.886332E+00 0.184653E-01 - structure factors : 0.628753E-01 0.130990E-02 - phase factors : 0.550747E-04 0.114739E-05 - masking and packing : 0.234592E+00 0.488734E-02 - queue fft : 0.221676E+01 0.461826E-01 - queue fft (serial) : 0.121165E+01 0.252428E-01 - queue fft (message passing): 0.829794E+00 0.172874E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.363 0.725 9.622 > - reciprocal: b1=< 0.935 0.000 0.132 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.731 beta= 97.960 gamma= 88.926 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199217 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085162184E+03 -0.25744E-06 0.19811E-04 - 20 -0.2085162189E+03 -0.54566E-08 0.10145E-07 - 30 -0.2085162189E+03 -0.75370E-09 0.23783E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085162189E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2419748013E+02 ( 0.50411E+00/electron) - hartree energy : 0.4598747125E+02 ( 0.95807E+00/electron) - exc-corr energy : -0.5249406195E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021049539E+03 ( -0.96240E+01/ion) - - kinetic (planewave) : 0.1473996362E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1440551224E+03 ( -0.30011E+01/electron) - V_nl (planewave) : -0.3249188110E+01 ( -0.67691E-01/electron) - V_Coul (planewave) : 0.9197494250E+02 ( 0.19161E+01/electron) - V_xc. (planewave) : -0.6787278811E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358375858E+00 - - orbital energies: - 0.7052356E+00 ( 19.191eV) - 0.6093980E+00 ( 16.583eV) - 0.5794038E+00 ( 15.767eV) - 0.5616683E+00 ( 15.284eV) - 0.5559663E+00 ( 15.129eV) - 0.5456806E+00 ( 14.849eV) - 0.5438232E+00 ( 14.798eV) - 0.5433727E+00 ( 14.786eV) - 0.5301109E+00 ( 14.425eV) - 0.5155362E+00 ( 14.029eV) - 0.5068239E+00 ( 13.791eV) - 0.4941394E+00 ( 13.446eV) - 0.4732194E+00 ( 12.877eV) - 0.4662899E+00 ( 12.688eV) - 0.4637090E+00 ( 12.618eV) - 0.4337718E+00 ( 11.804eV) - 0.4245332E+00 ( 11.552eV) - 0.4195936E+00 ( 11.418eV) - 0.4020902E+00 ( 10.942eV) - 0.3913039E+00 ( 10.648eV) - 0.3614210E+00 ( 9.835eV) - 0.3545417E+00 ( 9.648eV) - 0.3393145E+00 ( 9.233eV) - 0.3275755E+00 ( 8.914eV) - 0.3211899E+00 ( 8.740eV) - 0.3188311E+00 ( 8.676eV) - 0.3160285E+00 ( 8.600eV) - 0.2986340E+00 ( 8.126eV) - 0.2730730E+00 ( 7.431eV) - 0.2343567E+00 ( 6.377eV) - 0.2098172E+00 ( 5.709eV) - 0.2038612E+00 ( 5.547eV) - 0.1825578E+00 ( 4.968eV) - 0.1820561E+00 ( 4.954eV) - 0.1693537E+00 ( 4.608eV) - 0.1561467E+00 ( 4.249eV) - -0.5614728E-01 ( -1.528eV) - -0.9207062E-01 ( -2.505eV) - -0.1148783E+00 ( -3.126eV) - -0.1291162E+00 ( -3.513eV) - -0.1356466E+00 ( -3.691eV) - -0.1432589E+00 ( -3.898eV) - -0.1732791E+00 ( -4.715eV) - -0.2273509E+00 ( -6.187eV) - -0.2529056E+00 ( -6.882eV) - -0.2831762E+00 ( -7.706eV) - -0.3095745E+00 ( -8.424eV) - -0.3982840E+00 ( -10.838eV) - - Total PSPW energy : -0.2085162189E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309044E+01 - main loop : 0.924471E+01 - epilogue : 0.363519E-01 - total : 0.123715E+02 - cputime/step: 0.149108E+00 ( 62 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.756462E-01 0.122010E-02 - dot products : 0.178887E+01 0.288527E-01 - geodesic : 0.174915E+01 0.282121E-01 - ffm_dgemm : 0.313657E+00 0.505899E-02 - fmf_dgemm : 0.123304E+01 0.198878E-01 - m_diagonalize : 0.307484E-01 0.495941E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219170E+00 0.353500E-02 - local pseudopotentials : 0.618935E-03 0.998282E-05 - non-local pseudopotentials : 0.217593E+01 0.350956E-01 - hartree potentials : 0.850248E-02 0.137137E-03 - ion-ion interaction : 0.886084E+00 0.142917E-01 - structure factors : 0.696614E-01 0.112357E-02 - phase factors : 0.529289E-04 0.853692E-06 - masking and packing : 0.307970E+00 0.496726E-02 - queue fft : 0.286049E+01 0.461369E-01 - queue fft (serial) : 0.157033E+01 0.253278E-01 - queue fft (message passing): 0.106513E+01 0.171795E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:41 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:41 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:55:39 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -123814,7 +128667,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995301253154 48.00000000000001 4.6987468458326020E-005 + 47.99970756119033 48.00000000000000 2.9243880966589586E-004 number of processors used: 1 processor grid : 1 x 1 @@ -123871,20 +128724,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.727 9.621 > + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.715 9.622 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > + b2=< -0.011 0.573 -0.044 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.720 beta= 97.965 gamma= 88.921 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.791 beta= 97.975 gamma= 88.927 omega= 708.9 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198795 + madelung= 1.64181091 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -123899,84 +128752,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:44 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:55:42 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085062943E+03 -0.22251E-06 0.19713E-04 - 20 -0.2085062948E+03 -0.47434E-08 0.82861E-08 - 30 -0.2085062948E+03 -0.89587E-09 0.15824E-09 + 10 -0.2085145773E+03 -0.13171E-03 0.16169E-01 + 20 -0.2085148166E+03 -0.18923E-05 0.71321E-05 + 30 -0.2085148209E+03 -0.67110E-07 0.11265E-06 + 40 -0.2085148211E+03 -0.34298E-08 0.43950E-08 + 50 -0.2085148211E+03 -0.89271E-09 0.11482E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:52 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:55:58 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085062948E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420320337E+02 ( 0.50423E+00/electron) - hartree energy : 0.4597732736E+02 ( 0.95786E+00/electron) - exc-corr energy : -0.5249283485E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021104501E+03 ( -0.96243E+01/ion) + total energy : -0.2085148211E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414835852E+02 ( 0.50309E+00/electron) + hartree energy : 0.4601594445E+02 ( 0.95867E+00/electron) + exc-corr energy : -0.5250465621E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020291698E+03 ( -0.96204E+01/ion) - kinetic (planewave) : 0.1473793329E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440221216E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3237548473E+01 ( -0.67449E-01/electron) - V_Coul (planewave) : 0.9195465473E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787111415E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357761370E+00 + kinetic (planewave) : 0.1474567643E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441853900E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3268313796E+01 ( -0.68090E-01/electron) + V_Coul (planewave) : 0.9203188891E+02 ( 0.19173E+01/electron) + V_xc. (planewave) : -0.6788659091E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362343115E+00 orbital energies: - 0.7052966E+00 ( 19.192eV) - 0.6093138E+00 ( 16.580eV) - 0.5793028E+00 ( 15.764eV) - 0.5619726E+00 ( 15.292eV) - 0.5567956E+00 ( 15.151eV) - 0.5457312E+00 ( 14.850eV) - 0.5440889E+00 ( 14.806eV) - 0.5436444E+00 ( 14.793eV) - 0.5301258E+00 ( 14.426eV) - 0.5155320E+00 ( 14.028eV) - 0.5067621E+00 ( 13.790eV) - 0.4940341E+00 ( 13.443eV) - 0.4731055E+00 ( 12.874eV) - 0.4663252E+00 ( 12.689eV) - 0.4637103E+00 ( 12.618eV) - 0.4338996E+00 ( 11.807eV) - 0.4248906E+00 ( 11.562eV) - 0.4200086E+00 ( 11.429eV) - 0.4021894E+00 ( 10.944eV) - 0.3913243E+00 ( 10.649eV) - 0.3615747E+00 ( 9.839eV) - 0.3547306E+00 ( 9.653eV) - 0.3392873E+00 ( 9.233eV) - 0.3276914E+00 ( 8.917eV) - 0.3213806E+00 ( 8.745eV) - 0.3188476E+00 ( 8.676eV) - 0.3160653E+00 ( 8.601eV) - 0.2986480E+00 ( 8.127eV) - 0.2732852E+00 ( 7.437eV) - 0.2344005E+00 ( 6.378eV) - 0.2097589E+00 ( 5.708eV) - 0.2038563E+00 ( 5.547eV) - 0.1825316E+00 ( 4.967eV) - 0.1820508E+00 ( 4.954eV) - 0.1694168E+00 ( 4.610eV) - 0.1560506E+00 ( 4.246eV) - -0.5616359E-01 ( -1.528eV) - -0.9204244E-01 ( -2.505eV) - -0.1149300E+00 ( -3.127eV) - -0.1291554E+00 ( -3.515eV) - -0.1356685E+00 ( -3.692eV) - -0.1433107E+00 ( -3.900eV) - -0.1733331E+00 ( -4.717eV) - -0.2273809E+00 ( -6.187eV) - -0.2529310E+00 ( -6.883eV) - -0.2831990E+00 ( -7.706eV) - -0.3096013E+00 ( -8.425eV) - -0.3983120E+00 ( -10.839eV) + 0.7049184E+00 ( 19.182eV) + 0.6113995E+00 ( 16.637eV) + 0.5779632E+00 ( 15.727eV) + 0.5626543E+00 ( 15.311eV) + 0.5565608E+00 ( 15.145eV) + 0.5466739E+00 ( 14.876eV) + 0.5424516E+00 ( 14.761eV) + 0.5420290E+00 ( 14.749eV) + 0.5287674E+00 ( 14.389eV) + 0.5147665E+00 ( 14.008eV) + 0.5055233E+00 ( 13.756eV) + 0.4962616E+00 ( 13.504eV) + 0.4709985E+00 ( 12.817eV) + 0.4645413E+00 ( 12.641eV) + 0.4637513E+00 ( 12.619eV) + 0.4304131E+00 ( 11.712eV) + 0.4252843E+00 ( 11.573eV) + 0.4188661E+00 ( 11.398eV) + 0.4020773E+00 ( 10.941eV) + 0.3886584E+00 ( 10.576eV) + 0.3607188E+00 ( 9.816eV) + 0.3537638E+00 ( 9.626eV) + 0.3407521E+00 ( 9.272eV) + 0.3268344E+00 ( 8.894eV) + 0.3204477E+00 ( 8.720eV) + 0.3199019E+00 ( 8.705eV) + 0.3158866E+00 ( 8.596eV) + 0.2989322E+00 ( 8.134eV) + 0.2730226E+00 ( 7.429eV) + 0.2341222E+00 ( 6.371eV) + 0.2114387E+00 ( 5.754eV) + 0.2031621E+00 ( 5.528eV) + 0.1849351E+00 ( 5.032eV) + 0.1821553E+00 ( 4.957eV) + 0.1659838E+00 ( 4.517eV) + 0.1527268E+00 ( 4.156eV) + -0.5849975E-01 ( -1.592eV) + -0.9341108E-01 ( -2.542eV) + -0.1140752E+00 ( -3.104eV) + -0.1275861E+00 ( -3.472eV) + -0.1368889E+00 ( -3.725eV) + -0.1426960E+00 ( -3.883eV) + -0.1750310E+00 ( -4.763eV) + -0.2281212E+00 ( -6.208eV) + -0.2523725E+00 ( -6.867eV) + -0.2840760E+00 ( -7.730eV) + -0.3132173E+00 ( -8.523eV) + -0.3991894E+00 ( -10.863eV) - Total PSPW energy : -0.2085062948E+03 + Total PSPW energy : -0.2085148211E+03 === Spin Contamination === @@ -124012,40 +128867,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309661E+01 - main loop : 0.856391E+01 - epilogue : 0.354381E-01 - total : 0.116960E+02 - cputime/step: 0.145151E+00 ( 59 evalulations, 25 linesearches) + prologue : 0.305522E+01 + main loop : 0.157449E+02 + epilogue : 0.371771E-01 + total : 0.188373E+02 + cputime/step: 0.154362E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.747385E-01 0.126675E-02 - dot products : 0.144377E+01 0.244706E-01 - geodesic : 0.149152E+01 0.252800E-01 - ffm_dgemm : 0.317891E+00 0.538799E-02 - fmf_dgemm : 0.125100E+01 0.212033E-01 - m_diagonalize : 0.309079E-01 0.523862E-03 + FFTs : 0.126808E+00 0.124321E-02 + dot products : 0.307363E+01 0.301336E-01 + geodesic : 0.290036E+01 0.284349E-01 + ffm_dgemm : 0.529949E+00 0.519558E-02 + fmf_dgemm : 0.219053E+01 0.214758E-01 + m_diagonalize : 0.528812E-01 0.518444E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.209170E+00 0.354526E-02 - local pseudopotentials : 0.576019E-03 0.976304E-05 - non-local pseudopotentials : 0.184454E+01 0.312634E-01 - hartree potentials : 0.757337E-02 0.128362E-03 - ion-ion interaction : 0.887234E+00 0.150379E-01 - structure factors : 0.635803E-01 0.107763E-02 - phase factors : 0.631809E-04 0.107086E-05 - masking and packing : 0.331783E+00 0.562344E-02 - queue fft : 0.286460E+01 0.485525E-01 - queue fft (serial) : 0.152844E+01 0.259057E-01 - queue fft (message passing): 0.113019E+01 0.191557E-01 + exchange correlation : 0.359752E+00 0.352698E-02 + local pseudopotentials : 0.571012E-03 0.559816E-05 + non-local pseudopotentials : 0.388827E+01 0.381203E-01 + hartree potentials : 0.153625E-01 0.150613E-03 + ion-ion interaction : 0.147931E+01 0.145030E-01 + structure factors : 0.118801E+00 0.116472E-02 + phase factors : 0.650883E-04 0.638120E-06 + masking and packing : 0.452677E+00 0.443801E-02 + queue fft : 0.469555E+01 0.460348E-01 + queue fft (serial) : 0.256503E+01 0.251473E-01 + queue fft (message passing): 0.172888E+01 0.169498E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:22:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:55:58 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -124061,7 +128916,359 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:55:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.696 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.906 beta= 97.973 gamma= 88.929 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171098 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:56:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216127E+03 -0.17873E-05 0.18856E-03 + 20 -0.2085216160E+03 -0.30628E-07 0.11748E-06 + 30 -0.2085216161E+03 -0.11056E-08 0.18821E-08 + 40 -0.2085216161E+03 -0.76422E-09 0.33353E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:56:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216161E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413746816E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603318075E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250526325E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020081379E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474743961E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442346779E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3281113889E+01 ( -0.68357E-01/electron) + V_Coul (planewave) : 0.9206636150E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788749771E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363277369E+00 + + orbital energies: + 0.7051095E+00 ( 19.187eV) + 0.6115519E+00 ( 16.641eV) + 0.5778564E+00 ( 15.724eV) + 0.5627635E+00 ( 15.314eV) + 0.5564724E+00 ( 15.143eV) + 0.5466644E+00 ( 14.876eV) + 0.5417261E+00 ( 14.741eV) + 0.5414635E+00 ( 14.734eV) + 0.5284977E+00 ( 14.381eV) + 0.5144877E+00 ( 14.000eV) + 0.5054195E+00 ( 13.753eV) + 0.4964290E+00 ( 13.509eV) + 0.4706682E+00 ( 12.808eV) + 0.4645107E+00 ( 12.640eV) + 0.4636536E+00 ( 12.617eV) + 0.4303122E+00 ( 11.709eV) + 0.4253742E+00 ( 11.575eV) + 0.4185524E+00 ( 11.389eV) + 0.4018351E+00 ( 10.935eV) + 0.3880645E+00 ( 10.560eV) + 0.3606641E+00 ( 9.814eV) + 0.3535424E+00 ( 9.620eV) + 0.3408740E+00 ( 9.276eV) + 0.3265146E+00 ( 8.885eV) + 0.3205250E+00 ( 8.722eV) + 0.3199320E+00 ( 8.706eV) + 0.3156167E+00 ( 8.588eV) + 0.2989184E+00 ( 8.134eV) + 0.2730373E+00 ( 7.430eV) + 0.2338906E+00 ( 6.365eV) + 0.2114934E+00 ( 5.755eV) + 0.2030702E+00 ( 5.526eV) + 0.1848671E+00 ( 5.031eV) + 0.1819930E+00 ( 4.952eV) + 0.1657929E+00 ( 4.511eV) + 0.1524823E+00 ( 4.149eV) + -0.5882615E-01 ( -1.601eV) + -0.9360024E-01 ( -2.547eV) + -0.1141511E+00 ( -3.106eV) + -0.1275827E+00 ( -3.472eV) + -0.1368918E+00 ( -3.725eV) + -0.1424717E+00 ( -3.877eV) + -0.1749465E+00 ( -4.761eV) + -0.2281613E+00 ( -6.209eV) + -0.2524583E+00 ( -6.870eV) + -0.2839468E+00 ( -7.727eV) + -0.3136229E+00 ( -8.534eV) + -0.3992330E+00 ( -10.864eV) + + Total PSPW energy : -0.2085216161E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305072E+01 + main loop : 0.115829E+02 + epilogue : 0.373580E-01 + total : 0.146709E+02 + cputime/step: 0.160873E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.902994E-01 0.125416E-02 + dot products : 0.225683E+01 0.313448E-01 + geodesic : 0.212002E+01 0.294447E-01 + ffm_dgemm : 0.368001E+00 0.511112E-02 + fmf_dgemm : 0.158928E+01 0.220733E-01 + m_diagonalize : 0.368629E-01 0.511984E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253842E+00 0.352558E-02 + local pseudopotentials : 0.590086E-03 0.819564E-05 + non-local pseudopotentials : 0.294568E+01 0.409122E-01 + hartree potentials : 0.112185E-01 0.155813E-03 + ion-ion interaction : 0.118578E+01 0.164692E-01 + structure factors : 0.923774E-01 0.128302E-02 + phase factors : 0.691414E-04 0.960297E-06 + masking and packing : 0.318804E+00 0.442783E-02 + queue fft : 0.333119E+01 0.462666E-01 + queue fft (serial) : 0.179898E+01 0.249859E-01 + queue fft (message passing): 0.124571E+01 0.173016E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:56:13 2011 <<< +warning: line search wanted E= -208.521817 found E= -208.514821 Backtracked to alpha= 0.01 + + -------- + Step 92 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98233571 5.48392728 3.02857202 + 2 Si 14.0000 4.37160999 6.30311633 6.59495173 + 3 Si 14.0000 1.97103380 10.00639345 3.34381036 + 4 Si 14.0000 3.38291191 1.78065016 6.27971339 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26008663 9.13934729 8.75611707 + 7 Mg 12.0000 4.09385908 2.64769632 0.86740668 + 8 O 8.0000 0.10177209 8.30560287 1.66182611 + 9 O 8.0000 5.25217362 3.48144073 7.96169764 + 10 O 8.0000 3.45029275 7.26002535 3.48960354 + 11 O 8.0000 1.90365296 4.52701825 6.13392020 + 12 O 8.0000 0.60097308 5.81550967 9.55189950 + 13 O 8.0000 4.75297263 5.97153393 0.07162425 + 14 O 8.0000 1.27222501 2.10496797 2.34140811 + 15 O 8.0000 4.08172069 9.68207564 7.28211564 + 16 O 8.0000 4.60414877 11.31491750 3.58573405 + 17 O 8.0000 0.74979693 0.47212611 6.03778970 + 18 O 8.0000 0.14163916 7.69181588 5.65308288 + 19 O 8.0000 5.21230655 4.09522772 3.97044086 + 20 H 1.0000 5.61366496 9.21018853 4.87094088 + 21 H 1.0000 -0.25971925 2.57685508 4.75258286 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.696 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.906 beta= 97.973 gamma= 88.929 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:56:13 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -124121,20 +129328,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.720 0.127 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.727 9.621 > + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.696 9.624 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.720 beta= 97.965 gamma= 88.921 - omega= 708.9 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.906 beta= 97.973 gamma= 88.929 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198795 + madelung= 1.64171098 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -124149,83 +129356,447 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:56:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085062942E+03 -0.29409E-09 0.41664E-07 - 20 -0.2085062942E+03 -0.21251E-09 0.16081E-11 + 10 -0.2085216161E+03 -0.30988E-09 0.31663E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:57 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:56:14 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085062942E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420316588E+02 ( 0.50423E+00/electron) - hartree energy : 0.4597723189E+02 ( 0.95786E+00/electron) - exc-corr energy : -0.5249283708E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021105077E+03 ( -0.96243E+01/ion) + total energy : -0.2085216161E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413746815E+02 ( 0.50286E+00/electron) + hartree energy : 0.4603318075E+02 ( 0.95902E+00/electron) + exc-corr energy : -0.5250526329E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020081379E+03 ( -0.96194E+01/ion) - kinetic (planewave) : 0.1473793397E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440219793E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3237541753E+01 ( -0.67449E-01/electron) - V_Coul (planewave) : 0.9195446378E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787111659E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357763990E+00 + kinetic (planewave) : 0.1474743969E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442346783E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3281114202E+01 ( -0.68357E-01/electron) + V_Coul (planewave) : 0.9206636150E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6788749776E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363277379E+00 orbital energies: - 0.7052953E+00 ( 19.192eV) - 0.6093145E+00 ( 16.580eV) - 0.5793032E+00 ( 15.764eV) - 0.5619725E+00 ( 15.292eV) - 0.5567952E+00 ( 15.151eV) - 0.5457318E+00 ( 14.850eV) - 0.5440880E+00 ( 14.806eV) - 0.5436443E+00 ( 14.793eV) - 0.5301247E+00 ( 14.426eV) - 0.5155340E+00 ( 14.029eV) - 0.5067614E+00 ( 13.790eV) - 0.4940355E+00 ( 13.443eV) - 0.4731032E+00 ( 12.874eV) - 0.4663230E+00 ( 12.689eV) - 0.4637127E+00 ( 12.618eV) - 0.4338971E+00 ( 11.807eV) - 0.4248895E+00 ( 11.562eV) - 0.4200098E+00 ( 11.429eV) - 0.4021898E+00 ( 10.944eV) - 0.3913223E+00 ( 10.649eV) - 0.3615742E+00 ( 9.839eV) - 0.3547307E+00 ( 9.653eV) - 0.3392877E+00 ( 9.233eV) - 0.3276912E+00 ( 8.917eV) - 0.3213821E+00 ( 8.745eV) - 0.3188473E+00 ( 8.676eV) - 0.3160662E+00 ( 8.601eV) - 0.2986464E+00 ( 8.127eV) - 0.2732825E+00 ( 7.436eV) - 0.2344022E+00 ( 6.378eV) - 0.2097585E+00 ( 5.708eV) - 0.2038546E+00 ( 5.547eV) - 0.1825332E+00 ( 4.967eV) - 0.1820537E+00 ( 4.954eV) - 0.1694130E+00 ( 4.610eV) - 0.1560456E+00 ( 4.246eV) - -0.5616455E-01 ( -1.528eV) - -0.9204217E-01 ( -2.505eV) - -0.1149288E+00 ( -3.127eV) - -0.1291524E+00 ( -3.514eV) - -0.1356702E+00 ( -3.692eV) - -0.1433090E+00 ( -3.900eV) - -0.1733352E+00 ( -4.717eV) - -0.2273841E+00 ( -6.187eV) - -0.2529292E+00 ( -6.883eV) - -0.2831992E+00 ( -7.706eV) - -0.3096061E+00 ( -8.425eV) - -0.3983131E+00 ( -10.839eV) + 0.7051095E+00 ( 19.187eV) + 0.6115519E+00 ( 16.641eV) + 0.5778564E+00 ( 15.724eV) + 0.5627635E+00 ( 15.314eV) + 0.5564724E+00 ( 15.143eV) + 0.5466644E+00 ( 14.876eV) + 0.5417261E+00 ( 14.741eV) + 0.5414635E+00 ( 14.734eV) + 0.5284977E+00 ( 14.381eV) + 0.5144877E+00 ( 14.000eV) + 0.5054195E+00 ( 13.753eV) + 0.4964290E+00 ( 13.509eV) + 0.4706682E+00 ( 12.808eV) + 0.4645107E+00 ( 12.640eV) + 0.4636536E+00 ( 12.617eV) + 0.4303122E+00 ( 11.709eV) + 0.4253742E+00 ( 11.575eV) + 0.4185524E+00 ( 11.389eV) + 0.4018351E+00 ( 10.935eV) + 0.3880645E+00 ( 10.560eV) + 0.3606641E+00 ( 9.814eV) + 0.3535424E+00 ( 9.620eV) + 0.3408740E+00 ( 9.276eV) + 0.3265146E+00 ( 8.885eV) + 0.3205250E+00 ( 8.722eV) + 0.3199320E+00 ( 8.706eV) + 0.3156167E+00 ( 8.588eV) + 0.2989184E+00 ( 8.134eV) + 0.2730373E+00 ( 7.430eV) + 0.2338906E+00 ( 6.365eV) + 0.2114934E+00 ( 5.755eV) + 0.2030702E+00 ( 5.526eV) + 0.1848671E+00 ( 5.031eV) + 0.1819930E+00 ( 4.952eV) + 0.1657929E+00 ( 4.511eV) + 0.1524823E+00 ( 4.149eV) + -0.5882616E-01 ( -1.601eV) + -0.9360023E-01 ( -2.547eV) + -0.1141511E+00 ( -3.106eV) + -0.1275827E+00 ( -3.472eV) + -0.1368918E+00 ( -3.725eV) + -0.1424717E+00 ( -3.877eV) + -0.1749465E+00 ( -4.761eV) + -0.2281613E+00 ( -6.209eV) + -0.2524583E+00 ( -6.870eV) + -0.2839468E+00 ( -7.727eV) + -0.3136229E+00 ( -8.534eV) + -0.3992330E+00 ( -10.864eV) - Total PSPW energy : -0.2085062942E+03 + Total PSPW energy : -0.2085216161E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00304 0.00167 0.00612 ) + 2 Si ( 0.00304 -0.00167 -0.00612 ) + 3 Si ( 0.00241 -0.00505 -0.00099 ) + 4 Si ( -0.00241 0.00505 0.00099 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00353 -0.00227 -0.00154 ) + 7 Mg ( 0.00353 0.00227 0.00154 ) + 8 O ( -0.00171 0.00523 -0.00693 ) + 9 O ( 0.00171 -0.00523 0.00693 ) + 10 O ( 0.00553 0.00380 -0.00866 ) + 11 O ( -0.00553 -0.00380 0.00866 ) + 12 O ( -0.00191 -0.00579 -0.00298 ) + 13 O ( 0.00191 0.00579 0.00298 ) + 14 O ( -0.00290 0.00210 -0.00119 ) + 15 O ( 0.00290 -0.00210 0.00119 ) + 16 O ( -0.00097 -0.01006 0.00200 ) + 17 O ( 0.00097 0.01006 -0.00200 ) + 18 O ( -0.00549 0.00066 -0.01037 ) + 19 O ( 0.00549 -0.00066 0.01037 ) + 20 H ( -0.00188 0.00215 0.00084 ) + 21 H ( 0.00188 -0.00215 -0.00084 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.350292E-01 + |F|/nion = 0.166806E-02 + max|Fatom|= 0.117491E-01 ( 0.604eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00571 -0.00636 0.00918 ) + ( -0.01296 0.00408 -0.01683 ) + ( 0.01341 -0.01501 0.00130 ) + =================================================== + |S| = 0.32128E-01 + pressure = -.112E-03 au + = -.329E-01 Mbar + = -.329E+01 GPa + = -.324E+05 atm + + + dE/da = -0.00596 + dE/db = 0.00408 + dE/dc = -0.00121 + dE/dalpha = 0.16624 + dE/dbeta = -0.09036 + dE/dgamma = 0.09313 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223464E+00 + main loop : 0.556745E+01 + epilogue : 0.379241E-01 + total : 0.582884E+01 + cputime/step: 0.139186E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.333393E-01 0.833482E-02 + dot products : 0.372992E+00 0.932481E-01 + geodesic : 0.442326E-01 0.110582E-01 + ffm_dgemm : 0.131743E-01 0.329357E-02 + fmf_dgemm : 0.409255E-01 0.102314E-01 + m_diagonalize : 0.242519E-02 0.606298E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141113E-01 0.352782E-02 + local pseudopotentials : 0.437498E-02 0.109375E-02 + non-local pseudopotentials : 0.582334E+00 0.145583E+00 + hartree potentials : 0.694275E-03 0.173569E-03 + ion-ion interaction : 0.124298E+01 0.310746E+00 + structure factors : 0.309362E-01 0.773406E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.442712E-01 0.110678E-01 + queue fft : 0.181580E+00 0.453949E-01 + queue fft (serial) : 0.100287E+00 0.250718E-01 + queue fft (message passing): 0.661581E-01 0.165395E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:56:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 92 -208.52161606 -1.9D-04 0.16624 0.04793 0.00009 0.00067 6483.4 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:56:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974491993446 48.00000000000000 2.5508006553565110E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.725 0.137 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.383 0.767 9.616 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.012 0.573 -0.047 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.726 b= 10.962 c= 9.745 + alpha= 85.484 beta= 98.062 gamma= 88.836 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64271200 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:56:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084638135E+03 -0.28341E-02 0.62026E+00 + - 10 steepest descent iterations performed + 20 -0.2084691416E+03 -0.33568E-04 0.17008E-03 + 30 -0.2084692328E+03 -0.12736E-05 0.45523E-05 + 40 -0.2084692368E+03 -0.45874E-07 0.96170E-07 + 50 -0.2084692370E+03 -0.20110E-08 0.27061E-08 + 60 -0.2084692370E+03 -0.69059E-09 0.47706E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:56:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084692370E+03 ( -0.99271E+01/ion) + total orbital energy: 0.2443810201E+02 ( 0.50913E+00/electron) + hartree energy : 0.4607017947E+02 ( 0.95980E+00/electron) + exc-corr energy : -0.5245064675E+02 ( -0.10927E+01/electron) + ion-ion energy : -0.2022030135E+03 ( -0.96287E+01/ion) + + kinetic (planewave) : 0.1471782149E+03 ( 0.30662E+01/electron) + V_local (planewave) : -0.1439317363E+03 ( -0.29986E+01/electron) + V_nl (planewave) : -0.3132234778E+01 ( -0.65255E-01/electron) + V_Coul (planewave) : 0.9214035894E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6781650078E+02 ( -0.14128E+01/electron) + Virial Coefficient : -0.8339557113E+00 + + orbital energies: + 0.6977148E+00 ( 18.986eV) + 0.5971778E+00 ( 16.250eV) + 0.5901546E+00 ( 16.059eV) + 0.5711200E+00 ( 15.541eV) + 0.5691728E+00 ( 15.488eV) + 0.5597522E+00 ( 15.232eV) + 0.5524737E+00 ( 15.034eV) + 0.5383097E+00 ( 14.648eV) + 0.5351024E+00 ( 14.561eV) + 0.5196080E+00 ( 14.139eV) + 0.5073587E+00 ( 13.806eV) + 0.4849621E+00 ( 13.197eV) + 0.4846387E+00 ( 13.188eV) + 0.4727059E+00 ( 12.863eV) + 0.4598918E+00 ( 12.514eV) + 0.4384713E+00 ( 11.932eV) + 0.4264981E+00 ( 11.606eV) + 0.4168753E+00 ( 11.344eV) + 0.4069501E+00 ( 11.074eV) + 0.3988601E+00 ( 10.854eV) + 0.3604895E+00 ( 9.809eV) + 0.3595372E+00 ( 9.784eV) + 0.3395675E+00 ( 9.240eV) + 0.3308281E+00 ( 9.002eV) + 0.3204052E+00 ( 8.719eV) + 0.3166243E+00 ( 8.616eV) + 0.3122525E+00 ( 8.497eV) + 0.3005126E+00 ( 8.177eV) + 0.2721785E+00 ( 7.406eV) + 0.2415053E+00 ( 6.572eV) + 0.2103083E+00 ( 5.723eV) + 0.2090566E+00 ( 5.689eV) + 0.1860947E+00 ( 5.064eV) + 0.1790284E+00 ( 4.872eV) + 0.1712461E+00 ( 4.660eV) + 0.1629582E+00 ( 4.434eV) + -0.3502285E-01 ( -0.953eV) + -0.8974211E-01 ( -2.442eV) + -0.1152967E+00 ( -3.137eV) + -0.1324669E+00 ( -3.605eV) + -0.1337448E+00 ( -3.639eV) + -0.1516369E+00 ( -4.126eV) + -0.1730049E+00 ( -4.708eV) + -0.2264238E+00 ( -6.161eV) + -0.2456518E+00 ( -6.685eV) + -0.2893194E+00 ( -7.873eV) + -0.2926969E+00 ( -7.965eV) + -0.3963329E+00 ( -10.785eV) + + Total PSPW energy : -0.2084692370E+03 === Spin Contamination === @@ -124261,41 +129832,8089 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.220513E+00 - main loop : 0.434515E+01 - epilogue : 0.360701E-01 - total : 0.460173E+01 - cputime/step: 0.155184E+00 ( 28 evalulations, 11 linesearches) + prologue : 0.306124E+01 + main loop : 0.204416E+02 + epilogue : 0.374539E-01 + total : 0.235403E+02 + cputime/step: 0.157243E+00 ( 130 evalulations, 53 linesearches) Time spent doing total step - FFTs : 0.351756E-01 0.125627E-02 - dot products : 0.763591E+00 0.272711E-01 - geodesic : 0.666552E+00 0.238054E-01 - ffm_dgemm : 0.132856E+00 0.474484E-02 - fmf_dgemm : 0.528188E+00 0.188639E-01 - m_diagonalize : 0.131116E-01 0.468271E-03 + FFTs : 0.160391E+00 0.123378E-02 + dot products : 0.419689E+01 0.322838E-01 + geodesic : 0.351785E+01 0.270604E-01 + ffm_dgemm : 0.761955E+00 0.586119E-02 + fmf_dgemm : 0.275515E+01 0.211935E-01 + m_diagonalize : 0.624788E-01 0.480606E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.989149E-01 0.353267E-02 - local pseudopotentials : 0.583887E-03 0.208531E-04 - non-local pseudopotentials : 0.104839E+01 0.374427E-01 - hartree potentials : 0.395298E-02 0.141178E-03 - ion-ion interaction : 0.591479E+00 0.211242E-01 - structure factors : 0.398984E-01 0.142494E-02 - phase factors : 0.648499E-04 0.231607E-05 - masking and packing : 0.141217E+00 0.504345E-02 - queue fft : 0.128792E+01 0.459971E-01 - queue fft (serial) : 0.705085E+00 0.251816E-01 - queue fft (message passing): 0.481139E+00 0.171835E-01 + exchange correlation : 0.458347E+00 0.352575E-02 + local pseudopotentials : 0.563860E-03 0.433738E-05 + non-local pseudopotentials : 0.537895E+01 0.413765E-01 + hartree potentials : 0.198300E-01 0.152538E-03 + ion-ion interaction : 0.177409E+01 0.136469E-01 + structure factors : 0.152562E+00 0.117355E-02 + phase factors : 0.691414E-04 0.531857E-06 + masking and packing : 0.569688E+00 0.438221E-02 + queue fft : 0.607607E+01 0.467390E-01 + queue fft (serial) : 0.325708E+01 0.250544E-01 + queue fft (message passing): 0.229688E+01 0.176683E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:22:57 2011 <<< -warning: line search wanted E= -208.516307 found E= -208.506388 Giving up search, set alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 08:56:42 2011 <<< + Line search: + step= 0.90 grad=-1.8D-02 hess= 8.5D-02 energy= -208.469237 mode=bracket + new step= 0.11 predicted energy= -208.522570 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:56:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992735839752 48.00000000000001 7.2641602478995537E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.704 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.856 beta= 97.984 gamma= 88.918 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64182753 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:56:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085114012E+03 -0.21639E-02 0.48537E+00 + - 10 steepest descent iterations performed + 20 -0.2085154931E+03 -0.23637E-04 0.12650E-03 + 30 -0.2085155569E+03 -0.91399E-06 0.27824E-05 + 40 -0.2085155597E+03 -0.31173E-07 0.68872E-07 + 50 -0.2085155598E+03 -0.21808E-08 0.19067E-08 + 60 -0.2085155598E+03 -0.91376E-09 0.58280E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085155598E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2417526862E+02 ( 0.50365E+00/electron) + hartree energy : 0.4599677477E+02 ( 0.95827E+00/electron) + exc-corr energy : -0.5249586244E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020733925E+03 ( -0.96225E+01/ion) + + kinetic (planewave) : 0.1474115114E+03 ( 0.30711E+01/electron) + V_local (planewave) : -0.1441011166E+03 ( -0.30021E+01/electron) + V_nl (planewave) : -0.3253474453E+01 ( -0.67781E-01/electron) + V_Coul (planewave) : 0.9199354954E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6787520133E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8360014874E+00 + + orbital energies: + 0.7043097E+00 ( 19.165eV) + 0.6095307E+00 ( 16.586eV) + 0.5787774E+00 ( 15.749eV) + 0.5627067E+00 ( 15.312eV) + 0.5569007E+00 ( 15.154eV) + 0.5450748E+00 ( 14.832eV) + 0.5434673E+00 ( 14.789eV) + 0.5433165E+00 ( 14.785eV) + 0.5297030E+00 ( 14.414eV) + 0.5153700E+00 ( 14.024eV) + 0.5059447E+00 ( 13.768eV) + 0.4952821E+00 ( 13.477eV) + 0.4716176E+00 ( 12.833eV) + 0.4646709E+00 ( 12.644eV) + 0.4645274E+00 ( 12.641eV) + 0.4310949E+00 ( 11.731eV) + 0.4245895E+00 ( 11.554eV) + 0.4187287E+00 ( 11.394eV) + 0.4028017E+00 ( 10.961eV) + 0.3903117E+00 ( 10.621eV) + 0.3606843E+00 ( 9.815eV) + 0.3542717E+00 ( 9.640eV) + 0.3399590E+00 ( 9.251eV) + 0.3266614E+00 ( 8.889eV) + 0.3206010E+00 ( 8.724eV) + 0.3198875E+00 ( 8.705eV) + 0.3166296E+00 ( 8.616eV) + 0.2997401E+00 ( 8.156eV) + 0.2728564E+00 ( 7.425eV) + 0.2347877E+00 ( 6.389eV) + 0.2107567E+00 ( 5.735eV) + 0.2037625E+00 ( 5.545eV) + 0.1843866E+00 ( 5.017eV) + 0.1824061E+00 ( 4.964eV) + 0.1669274E+00 ( 4.542eV) + 0.1545363E+00 ( 4.205eV) + -0.5604253E-01 ( -1.525eV) + -0.9346153E-01 ( -2.543eV) + -0.1144777E+00 ( -3.115eV) + -0.1283661E+00 ( -3.493eV) + -0.1365174E+00 ( -3.715eV) + -0.1429138E+00 ( -3.889eV) + -0.1748517E+00 ( -4.758eV) + -0.2281144E+00 ( -6.207eV) + -0.2516252E+00 ( -6.847eV) + -0.2844046E+00 ( -7.739eV) + -0.3106127E+00 ( -8.452eV) + -0.3985583E+00 ( -10.845eV) + + Total PSPW energy : -0.2085155598E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305880E+01 + main loop : 0.198591E+02 + epilogue : 0.375931E-01 + total : 0.229555E+02 + cputime/step: 0.153946E+00 ( 129 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.158352E+00 0.122753E-02 + dot products : 0.406001E+01 0.314730E-01 + geodesic : 0.327818E+01 0.254123E-01 + ffm_dgemm : 0.757984E+00 0.587585E-02 + fmf_dgemm : 0.261154E+01 0.202445E-01 + m_diagonalize : 0.622063E-01 0.482219E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.454661E+00 0.352451E-02 + local pseudopotentials : 0.595808E-03 0.461867E-05 + non-local pseudopotentials : 0.518178E+01 0.401689E-01 + hartree potentials : 0.185156E-01 0.143532E-03 + ion-ion interaction : 0.177488E+01 0.137588E-01 + structure factors : 0.151146E+00 0.117167E-02 + phase factors : 0.729561E-04 0.565551E-06 + masking and packing : 0.561926E+00 0.435602E-02 + queue fft : 0.595530E+01 0.461651E-01 + queue fft (serial) : 0.322469E+01 0.249976E-01 + queue fft (message passing): 0.221126E+01 0.171416E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.698 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.894 beta= 97.976 gamma= 88.927 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174008 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203635E+03 -0.24380E-04 0.49190E-02 + 20 -0.2085204094E+03 -0.38080E-06 0.15300E-05 + 30 -0.2085204103E+03 -0.14342E-07 0.30092E-07 + 40 -0.2085204103E+03 -0.80504E-09 0.69433E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204103E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414678793E+02 ( 0.50306E+00/electron) + hartree energy : 0.4602323516E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5250288177E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020254641E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474583200E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441996341E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3273985458E+01 ( -0.68208E-01/electron) + V_Coul (planewave) : 0.9204647033E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788438277E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362466903E+00 + + orbital energies: + 0.7049121E+00 ( 19.182eV) + 0.6110434E+00 ( 16.627eV) + 0.5780831E+00 ( 15.731eV) + 0.5627592E+00 ( 15.314eV) + 0.5565509E+00 ( 15.145eV) + 0.5462697E+00 ( 14.865eV) + 0.5420418E+00 ( 14.750eV) + 0.5418847E+00 ( 14.746eV) + 0.5288068E+00 ( 14.390eV) + 0.5147559E+00 ( 14.007eV) + 0.5055520E+00 ( 13.757eV) + 0.4961496E+00 ( 13.501eV) + 0.4709332E+00 ( 12.815eV) + 0.4645666E+00 ( 12.642eV) + 0.4638934E+00 ( 12.623eV) + 0.4304981E+00 ( 11.715eV) + 0.4251970E+00 ( 11.570eV) + 0.4185968E+00 ( 11.391eV) + 0.4020483E+00 ( 10.940eV) + 0.3886211E+00 ( 10.575eV) + 0.3606438E+00 ( 9.814eV) + 0.3536287E+00 ( 9.623eV) + 0.3406479E+00 ( 9.270eV) + 0.3265033E+00 ( 8.885eV) + 0.3205307E+00 ( 8.722eV) + 0.3199464E+00 ( 8.706eV) + 0.3159346E+00 ( 8.597eV) + 0.2991202E+00 ( 8.140eV) + 0.2729895E+00 ( 7.428eV) + 0.2341113E+00 ( 6.371eV) + 0.2113091E+00 ( 5.750eV) + 0.2032418E+00 ( 5.531eV) + 0.1847772E+00 ( 5.028eV) + 0.1820867E+00 ( 4.955eV) + 0.1660887E+00 ( 4.520eV) + 0.1530506E+00 ( 4.165eV) + -0.5812135E-01 ( -1.582eV) + -0.9356478E-01 ( -2.546eV) + -0.1142396E+00 ( -3.109eV) + -0.1277914E+00 ( -3.477eV) + -0.1367970E+00 ( -3.722eV) + -0.1425695E+00 ( -3.880eV) + -0.1749168E+00 ( -4.760eV) + -0.2281537E+00 ( -6.208eV) + -0.2522546E+00 ( -6.864eV) + -0.2840506E+00 ( -7.729eV) + -0.3128671E+00 ( -8.514eV) + -0.3990536E+00 ( -10.859eV) + + Total PSPW energy : -0.2085204103E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304524E+01 + main loop : 0.138196E+02 + epilogue : 0.367179E-01 + total : 0.169016E+02 + cputime/step: 0.160694E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106468E+00 0.123800E-02 + dot products : 0.275102E+01 0.319886E-01 + geodesic : 0.274725E+01 0.319447E-01 + ffm_dgemm : 0.454484E+00 0.528470E-02 + fmf_dgemm : 0.199632E+01 0.232131E-01 + m_diagonalize : 0.450616E-01 0.523972E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.304980E+00 0.354628E-02 + local pseudopotentials : 0.549793E-03 0.639294E-05 + non-local pseudopotentials : 0.350985E+01 0.408122E-01 + hartree potentials : 0.137391E-01 0.159757E-03 + ion-ion interaction : 0.118338E+01 0.137602E-01 + structure factors : 0.991557E-01 0.115297E-02 + phase factors : 0.638962E-04 0.742979E-06 + masking and packing : 0.373423E+00 0.434213E-02 + queue fft : 0.396395E+01 0.460924E-01 + queue fft (serial) : 0.215722E+01 0.250839E-01 + queue fft (message passing): 0.147071E+01 0.171013E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.694 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.919 beta= 97.971 gamma= 88.932 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64168191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085210737E+03 -0.10857E-04 0.21783E-02 + 20 -0.2085210940E+03 -0.16327E-06 0.63226E-06 + 30 -0.2085210944E+03 -0.60352E-08 0.11488E-07 + 40 -0.2085210944E+03 -0.76264E-09 0.28911E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085210944E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2412827911E+02 ( 0.50267E+00/electron) + hartree energy : 0.4604208095E+02 ( 0.95921E+00/electron) + exc-corr energy : -0.5250728064E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019901413E+03 ( -0.96186E+01/ion) + + kinetic (planewave) : 0.1474849479E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442664234E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3284277918E+01 ( -0.68422E-01/electron) + V_Coul (planewave) : 0.9208416190E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6789012944E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364017518E+00 + + orbital energies: + 0.7052988E+00 ( 19.192eV) + 0.6120517E+00 ( 16.655eV) + 0.5776417E+00 ( 15.719eV) + 0.5627725E+00 ( 15.314eV) + 0.5563929E+00 ( 15.140eV) + 0.5471086E+00 ( 14.888eV) + 0.5414095E+00 ( 14.733eV) + 0.5410281E+00 ( 14.722eV) + 0.5281656E+00 ( 14.372eV) + 0.5142492E+00 ( 13.994eV) + 0.5052640E+00 ( 13.749eV) + 0.4966965E+00 ( 13.516eV) + 0.4705681E+00 ( 12.805eV) + 0.4644400E+00 ( 12.638eV) + 0.4634105E+00 ( 12.610eV) + 0.4301172E+00 ( 11.704eV) + 0.4255691E+00 ( 11.580eV) + 0.4185205E+00 ( 11.389eV) + 0.4016497E+00 ( 10.930eV) + 0.3875212E+00 ( 10.545eV) + 0.3606683E+00 ( 9.814eV) + 0.3534497E+00 ( 9.618eV) + 0.3410924E+00 ( 9.282eV) + 0.3265280E+00 ( 8.885eV) + 0.3205771E+00 ( 8.723eV) + 0.3198946E+00 ( 8.705eV) + 0.3152861E+00 ( 8.579eV) + 0.2987005E+00 ( 8.128eV) + 0.2730780E+00 ( 7.431eV) + 0.2336677E+00 ( 6.358eV) + 0.2117013E+00 ( 5.761eV) + 0.2028924E+00 ( 5.521eV) + 0.1849960E+00 ( 5.034eV) + 0.1818933E+00 ( 4.950eV) + 0.1655179E+00 ( 4.504eV) + 0.1519373E+00 ( 4.134eV) + -0.5954809E-01 ( -1.620eV) + -0.9365187E-01 ( -2.548eV) + -0.1140827E+00 ( -3.104eV) + -0.1273891E+00 ( -3.466eV) + -0.1370060E+00 ( -3.728eV) + -0.1424027E+00 ( -3.875eV) + -0.1749885E+00 ( -4.762eV) + -0.2281815E+00 ( -6.209eV) + -0.2526791E+00 ( -6.876eV) + -0.2838545E+00 ( -7.724eV) + -0.3144017E+00 ( -8.555eV) + -0.3994309E+00 ( -10.869eV) + + Total PSPW energy : -0.2085210944E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304885E+01 + main loop : 0.128653E+02 + epilogue : 0.367661E-01 + total : 0.159509E+02 + cputime/step: 0.158831E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100950E+00 0.124629E-02 + dot products : 0.252348E+01 0.311541E-01 + geodesic : 0.233617E+01 0.288416E-01 + ffm_dgemm : 0.429706E+00 0.530502E-02 + fmf_dgemm : 0.184644E+01 0.227955E-01 + m_diagonalize : 0.426731E-01 0.526829E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285363E+00 0.352301E-02 + local pseudopotentials : 0.580072E-03 0.716139E-05 + non-local pseudopotentials : 0.332198E+01 0.410122E-01 + hartree potentials : 0.127754E-01 0.157721E-03 + ion-ion interaction : 0.118362E+01 0.146127E-01 + structure factors : 0.975289E-01 0.120406E-02 + phase factors : 0.710487E-04 0.877145E-06 + masking and packing : 0.358458E+00 0.442540E-02 + queue fft : 0.375135E+01 0.463130E-01 + queue fft (serial) : 0.202018E+01 0.249405E-01 + queue fft (message passing): 0.140964E+01 0.174030E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996166010419 48.00000000000001 3.8339895809258451E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.698 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.894 beta= 97.976 gamma= 88.927 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174008 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203958E+03 -0.97373E-05 0.21692E-02 + 20 -0.2085204140E+03 -0.14821E-06 0.56524E-06 + 30 -0.2085204143E+03 -0.54262E-08 0.10364E-07 + 40 -0.2085204143E+03 -0.96460E-09 0.22278E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204143E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414621216E+02 ( 0.50305E+00/electron) + hartree energy : 0.4602156736E+02 ( 0.95878E+00/electron) + exc-corr energy : -0.5250296830E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020265807E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474587093E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441970920E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3274050060E+01 ( -0.68209E-01/electron) + V_Coul (planewave) : 0.9204313472E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788448980E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362510273E+00 + + orbital energies: + 0.7049291E+00 ( 19.182eV) + 0.6110369E+00 ( 16.627eV) + 0.5780484E+00 ( 15.730eV) + 0.5627609E+00 ( 15.314eV) + 0.5565466E+00 ( 15.145eV) + 0.5462425E+00 ( 14.864eV) + 0.5420395E+00 ( 14.750eV) + 0.5418706E+00 ( 14.745eV) + 0.5287966E+00 ( 14.389eV) + 0.5147418E+00 ( 14.007eV) + 0.5055522E+00 ( 13.757eV) + 0.4961550E+00 ( 13.501eV) + 0.4709198E+00 ( 12.814eV) + 0.4645470E+00 ( 12.641eV) + 0.4638917E+00 ( 12.623eV) + 0.4304805E+00 ( 11.714eV) + 0.4251905E+00 ( 11.570eV) + 0.4185978E+00 ( 11.391eV) + 0.4020317E+00 ( 10.940eV) + 0.3886205E+00 ( 10.575eV) + 0.3606383E+00 ( 9.814eV) + 0.3536207E+00 ( 9.623eV) + 0.3406488E+00 ( 9.270eV) + 0.3265130E+00 ( 8.885eV) + 0.3205290E+00 ( 8.722eV) + 0.3199466E+00 ( 8.706eV) + 0.3159281E+00 ( 8.597eV) + 0.2991131E+00 ( 8.139eV) + 0.2729914E+00 ( 7.429eV) + 0.2341195E+00 ( 6.371eV) + 0.2113037E+00 ( 5.750eV) + 0.2032369E+00 ( 5.530eV) + 0.1847664E+00 ( 5.028eV) + 0.1820806E+00 ( 4.955eV) + 0.1660867E+00 ( 4.519eV) + 0.1530461E+00 ( 4.165eV) + -0.5813102E-01 ( -1.582eV) + -0.9356147E-01 ( -2.546eV) + -0.1142484E+00 ( -3.109eV) + -0.1277988E+00 ( -3.478eV) + -0.1368099E+00 ( -3.723eV) + -0.1425744E+00 ( -3.880eV) + -0.1749320E+00 ( -4.760eV) + -0.2281595E+00 ( -6.209eV) + -0.2522607E+00 ( -6.864eV) + -0.2840548E+00 ( -7.730eV) + -0.3128747E+00 ( -8.514eV) + -0.3990569E+00 ( -10.859eV) + + Total PSPW energy : -0.2085204143E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306276E+01 + main loop : 0.130175E+02 + epilogue : 0.374448E-01 + total : 0.161177E+02 + cputime/step: 0.158750E+00 ( 82 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.102316E+00 0.124775E-02 + dot products : 0.252405E+01 0.307811E-01 + geodesic : 0.233538E+01 0.284803E-01 + ffm_dgemm : 0.421679E+00 0.514243E-02 + fmf_dgemm : 0.185730E+01 0.226500E-01 + m_diagonalize : 0.413604E-01 0.504395E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.288790E+00 0.352182E-02 + local pseudopotentials : 0.556946E-03 0.679202E-05 + non-local pseudopotentials : 0.338567E+01 0.412887E-01 + hartree potentials : 0.130582E-01 0.159246E-03 + ion-ion interaction : 0.118331E+01 0.144306E-01 + structure factors : 0.966351E-01 0.117848E-02 + phase factors : 0.700951E-04 0.854818E-06 + masking and packing : 0.365821E+00 0.446124E-02 + queue fft : 0.383020E+01 0.467098E-01 + queue fft (serial) : 0.206343E+01 0.251638E-01 + queue fft (message passing): 0.144215E+01 0.175872E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:54 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.698 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.894 beta= 97.976 gamma= 88.927 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174008 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204216E+03 -0.18250E-07 0.39643E-05 + 20 -0.2085204217E+03 -0.77029E-09 0.95838E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204217E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414507322E+02 ( 0.50302E+00/electron) + hartree energy : 0.4601824402E+02 ( 0.95871E+00/electron) + exc-corr energy : -0.5250313438E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020288100E+03 ( -0.96204E+01/ion) + + kinetic (planewave) : 0.1474593279E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441921009E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3273948268E+01 ( -0.68207E-01/electron) + V_Coul (planewave) : 0.9203648804E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788469356E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362594381E+00 + + orbital energies: + 0.7049596E+00 ( 19.183eV) + 0.6110243E+00 ( 16.627eV) + 0.5779775E+00 ( 15.728eV) + 0.5627641E+00 ( 15.314eV) + 0.5565381E+00 ( 15.144eV) + 0.5461898E+00 ( 14.863eV) + 0.5420350E+00 ( 14.750eV) + 0.5418418E+00 ( 14.744eV) + 0.5287760E+00 ( 14.389eV) + 0.5147128E+00 ( 14.006eV) + 0.5055527E+00 ( 13.757eV) + 0.4961658E+00 ( 13.501eV) + 0.4708936E+00 ( 12.814eV) + 0.4645081E+00 ( 12.640eV) + 0.4638884E+00 ( 12.623eV) + 0.4304461E+00 ( 11.713eV) + 0.4251763E+00 ( 11.570eV) + 0.4185997E+00 ( 11.391eV) + 0.4019991E+00 ( 10.939eV) + 0.3886197E+00 ( 10.575eV) + 0.3606273E+00 ( 9.813eV) + 0.3536042E+00 ( 9.622eV) + 0.3406503E+00 ( 9.270eV) + 0.3265336E+00 ( 8.886eV) + 0.3205255E+00 ( 8.722eV) + 0.3199466E+00 ( 8.706eV) + 0.3159155E+00 ( 8.597eV) + 0.2990997E+00 ( 8.139eV) + 0.2729952E+00 ( 7.429eV) + 0.2341372E+00 ( 6.371eV) + 0.2112933E+00 ( 5.750eV) + 0.2032279E+00 ( 5.530eV) + 0.1847460E+00 ( 5.027eV) + 0.1820689E+00 ( 4.954eV) + 0.1660831E+00 ( 4.519eV) + 0.1530370E+00 ( 4.164eV) + -0.5815077E-01 ( -1.582eV) + -0.9355375E-01 ( -2.546eV) + -0.1142678E+00 ( -3.109eV) + -0.1278115E+00 ( -3.478eV) + -0.1368364E+00 ( -3.724eV) + -0.1425828E+00 ( -3.880eV) + -0.1749625E+00 ( -4.761eV) + -0.2281707E+00 ( -6.209eV) + -0.2522717E+00 ( -6.865eV) + -0.2840627E+00 ( -7.730eV) + -0.3128894E+00 ( -8.514eV) + -0.3990631E+00 ( -10.859eV) + + Total PSPW energy : -0.2085204217E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223437E+00 + main loop : 0.673346E+01 + epilogue : 0.384278E-01 + total : 0.699533E+01 + cputime/step: 0.164231E+00 ( 41 evalulations, 18 linesearches) + + +Time spent doing total step + FFTs : 0.523231E-01 0.127617E-02 + dot products : 0.130799E+01 0.319021E-01 + geodesic : 0.121908E+01 0.297337E-01 + ffm_dgemm : 0.217520E+00 0.530535E-02 + fmf_dgemm : 0.959597E+00 0.234048E-01 + m_diagonalize : 0.216987E-01 0.529237E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144318E+00 0.351994E-02 + local pseudopotentials : 0.555038E-03 0.135375E-04 + non-local pseudopotentials : 0.174328E+01 0.425191E-01 + hartree potentials : 0.682592E-02 0.166486E-03 + ion-ion interaction : 0.592081E+00 0.144410E-01 + structure factors : 0.495706E-01 0.120904E-02 + phase factors : 0.669956E-04 0.163404E-05 + masking and packing : 0.190152E+00 0.463785E-02 + queue fft : 0.193836E+01 0.472770E-01 + queue fft (serial) : 0.102828E+01 0.250799E-01 + queue fft (message passing): 0.741128E+00 0.180763E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:01 2011 <<< +warning: line search wanted E= -208.522570 found E= -208.515560 Giving up search, set alpha= 0.01 + + -------- + Step 93 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98134838 5.48509230 3.02955877 + 2 Si 14.0000 4.37242439 6.30311490 6.59385238 + 3 Si 14.0000 1.97152203 10.00571113 3.34349383 + 4 Si 14.0000 3.38225074 1.78249607 6.27991732 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25886306 9.13958943 8.75542269 + 7 Mg 12.0000 4.09490972 2.64861777 0.86798847 + 8 O 8.0000 0.10159607 8.30540571 1.66137860 + 9 O 8.0000 5.25217671 3.48280149 7.96203256 + 10 O 8.0000 3.45199230 7.26061450 3.48698871 + 11 O 8.0000 1.90178048 4.52759270 6.13642244 + 12 O 8.0000 0.60032752 5.81538195 9.55173883 + 13 O 8.0000 4.75344525 5.97282525 0.07167233 + 14 O 8.0000 1.27184141 2.10723220 2.34012789 + 15 O 8.0000 4.08193136 9.68097500 7.28328327 + 16 O 8.0000 4.60435323 11.31430566 3.58568744 + 17 O 8.0000 0.74941955 0.47390154 6.03772371 + 18 O 8.0000 0.14115470 7.69267663 5.65148586 + 19 O 8.0000 5.21261807 4.09553057 3.97192529 + 20 H 1.0000 5.61282540 9.21360485 4.87066378 + 21 H 1.0000 -0.25905263 2.57460235 4.75274738 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.697 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.900 beta= 97.975 gamma= 88.928 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.900 beta= 97.975 gamma= 88.928 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172553 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085202116E+03 -0.63864E-06 0.13853E-03 + 20 -0.2085202128E+03 -0.94526E-08 0.35575E-07 + 30 -0.2085202128E+03 -0.86911E-09 0.51289E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085202128E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414221408E+02 ( 0.50296E+00/electron) + hartree energy : 0.4602734640E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250387832E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020168850E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474635126E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442147155E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3275593008E+01 ( -0.68242E-01/electron) + V_Coul (planewave) : 0.9205469280E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788568282E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362834734E+00 + + orbital energies: + 0.7050070E+00 ( 19.184eV) + 0.6112906E+00 ( 16.634eV) + 0.5779721E+00 ( 15.728eV) + 0.5627578E+00 ( 15.314eV) + 0.5565006E+00 ( 15.143eV) + 0.5464840E+00 ( 14.871eV) + 0.5418778E+00 ( 14.745eV) + 0.5416674E+00 ( 14.740eV) + 0.5286441E+00 ( 14.385eV) + 0.5146400E+00 ( 14.004eV) + 0.5054788E+00 ( 13.755eV) + 0.4962879E+00 ( 13.505eV) + 0.4708622E+00 ( 12.813eV) + 0.4645475E+00 ( 12.641eV) + 0.4637705E+00 ( 12.620eV) + 0.4303988E+00 ( 11.712eV) + 0.4252896E+00 ( 11.573eV) + 0.4185851E+00 ( 11.390eV) + 0.4019555E+00 ( 10.938eV) + 0.3883550E+00 ( 10.568eV) + 0.3606479E+00 ( 9.814eV) + 0.3535790E+00 ( 9.621eV) + 0.3407581E+00 ( 9.273eV) + 0.3265001E+00 ( 8.885eV) + 0.3205464E+00 ( 8.723eV) + 0.3199386E+00 ( 8.706eV) + 0.3157867E+00 ( 8.593eV) + 0.2990149E+00 ( 8.137eV) + 0.2730092E+00 ( 7.429eV) + 0.2339990E+00 ( 6.367eV) + 0.2114090E+00 ( 5.753eV) + 0.2031533E+00 ( 5.528eV) + 0.1848414E+00 ( 5.030eV) + 0.1820363E+00 ( 4.954eV) + 0.1659558E+00 ( 4.516eV) + 0.1527859E+00 ( 4.158eV) + -0.5848138E-01 ( -1.591eV) + -0.9359308E-01 ( -2.547eV) + -0.1142053E+00 ( -3.108eV) + -0.1276975E+00 ( -3.475eV) + -0.1368522E+00 ( -3.724eV) + -0.1425286E+00 ( -3.878eV) + -0.1749379E+00 ( -4.760eV) + -0.2281649E+00 ( -6.209eV) + -0.2523641E+00 ( -6.867eV) + -0.2840018E+00 ( -7.728eV) + -0.3132527E+00 ( -8.524eV) + -0.3991475E+00 ( -10.861eV) + + Total PSPW energy : -0.2085202128E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00273 0.00193 0.00570 ) + 2 Si ( 0.00273 -0.00193 -0.00570 ) + 3 Si ( 0.00242 -0.00516 -0.00090 ) + 4 Si ( -0.00242 0.00516 0.00090 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00351 -0.00237 -0.00166 ) + 7 Mg ( 0.00351 0.00237 0.00166 ) + 8 O ( -0.00055 0.00403 -0.00656 ) + 9 O ( 0.00055 -0.00403 0.00656 ) + 10 O ( 0.00496 0.00329 -0.00814 ) + 11 O ( -0.00496 -0.00329 0.00814 ) + 12 O ( -0.00242 -0.00343 -0.00285 ) + 13 O ( 0.00242 0.00343 0.00285 ) + 14 O ( -0.00261 0.00082 0.00004 ) + 15 O ( 0.00261 -0.00082 -0.00004 ) + 16 O ( -0.00177 -0.00754 0.00201 ) + 17 O ( 0.00177 0.00754 -0.00201 ) + 18 O ( -0.00428 -0.00047 -0.00960 ) + 19 O ( 0.00428 0.00047 0.00960 ) + 20 H ( -0.00183 0.00184 0.00078 ) + 21 H ( 0.00183 -0.00184 -0.00078 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.307963E-01 + |F|/nion = 0.146649E-02 + max|Fatom|= 0.105223E-01 ( 0.541eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00523 -0.00710 0.00931 ) + ( -0.01417 0.00529 -0.01696 ) + ( 0.01358 -0.01512 0.00124 ) + =================================================== + |S| = 0.33103E-01 + pressure = 0.433E-03 au + = 0.127E+00 Mbar + = 0.127E+02 GPa + = 0.126E+06 atm + + + dE/da = -0.00549 + dE/db = 0.00529 + dE/dc = -0.00129 + dE/dalpha = 0.16748 + dE/dbeta = -0.09154 + dE/dgamma = 0.10143 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304590E+01 + main loop : 0.144530E+02 + epilogue : 0.357149E-01 + total : 0.175346E+02 + cputime/step: 0.236934E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.102786E+00 0.168501E-02 + dot products : 0.212548E+01 0.348439E-01 + geodesic : 0.183487E+01 0.300799E-01 + ffm_dgemm : 0.323586E+00 0.530470E-02 + fmf_dgemm : 0.141635E+01 0.232189E-01 + m_diagonalize : 0.322413E-01 0.528547E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215301E+00 0.352953E-02 + local pseudopotentials : 0.471020E-02 0.772164E-04 + non-local pseudopotentials : 0.285484E+01 0.468007E-01 + hartree potentials : 0.100102E-01 0.164102E-03 + ion-ion interaction : 0.183740E+01 0.301213E-01 + structure factors : 0.893707E-01 0.146509E-02 + phase factors : 0.672340E-04 0.110220E-05 + masking and packing : 0.288306E+00 0.472632E-02 + queue fft : 0.284367E+01 0.466176E-01 + queue fft (serial) : 0.153447E+01 0.251552E-01 + queue fft (message passing): 0.106734E+01 0.174974E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 93 -208.52021281 1.4D-03 0.16748 0.04401 0.00011 0.00027 6603.4 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974745316237 47.99999999999999 2.5254683762909735E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.133 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.375 0.776 9.616 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.962 c= 9.745 + alpha= 85.431 beta= 98.022 gamma= 88.869 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250189 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085002450E+03 -0.30456E-04 0.38552E-02 + 20 -0.2085003007E+03 -0.41661E-06 0.15216E-05 + 30 -0.2085003016E+03 -0.13632E-07 0.22913E-07 + 40 -0.2085003016E+03 -0.95673E-09 0.81361E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085003016E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2418684369E+02 ( 0.50389E+00/electron) + hartree energy : 0.4594081226E+02 ( 0.95710E+00/electron) + exc-corr energy : -0.5250242358E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2021271747E+03 ( -0.96251E+01/ion) + + kinetic (planewave) : 0.1474230587E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1439838597E+03 ( -0.29997E+01/electron) + V_nl (planewave) : -0.3250714578E+01 ( -0.67723E-01/electron) + V_Coul (planewave) : 0.9188162452E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6788326520E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359358169E+00 + + orbital energies: + 0.7044669E+00 ( 19.170eV) + 0.6104526E+00 ( 16.611eV) + 0.5784259E+00 ( 15.740eV) + 0.5629338E+00 ( 15.318eV) + 0.5583541E+00 ( 15.194eV) + 0.5459844E+00 ( 14.857eV) + 0.5441352E+00 ( 14.807eV) + 0.5434796E+00 ( 14.789eV) + 0.5298261E+00 ( 14.417eV) + 0.5157618E+00 ( 14.035eV) + 0.5060345E+00 ( 13.770eV) + 0.4954349E+00 ( 13.482eV) + 0.4711045E+00 ( 12.820eV) + 0.4647993E+00 ( 12.648eV) + 0.4646161E+00 ( 12.643eV) + 0.4314996E+00 ( 11.742eV) + 0.4256079E+00 ( 11.581eV) + 0.4202666E+00 ( 11.436eV) + 0.4020492E+00 ( 10.940eV) + 0.3899343E+00 ( 10.611eV) + 0.3609619E+00 ( 9.822eV) + 0.3539829E+00 ( 9.632eV) + 0.3400828E+00 ( 9.254eV) + 0.3278968E+00 ( 8.923eV) + 0.3201757E+00 ( 8.712eV) + 0.3198684E+00 ( 8.704eV) + 0.3164354E+00 ( 8.611eV) + 0.2990629E+00 ( 8.138eV) + 0.2734876E+00 ( 7.442eV) + 0.2349905E+00 ( 6.394eV) + 0.2106494E+00 ( 5.732eV) + 0.2036391E+00 ( 5.541eV) + 0.1846364E+00 ( 5.024eV) + 0.1825074E+00 ( 4.966eV) + 0.1666503E+00 ( 4.535eV) + 0.1538253E+00 ( 4.186eV) + -0.5735673E-01 ( -1.561eV) + -0.9266216E-01 ( -2.521eV) + -0.1138271E+00 ( -3.097eV) + -0.1278257E+00 ( -3.478eV) + -0.1365241E+00 ( -3.715eV) + -0.1436705E+00 ( -3.910eV) + -0.1746898E+00 ( -4.754eV) + -0.2278477E+00 ( -6.200eV) + -0.2521340E+00 ( -6.861eV) + -0.2841863E+00 ( -7.733eV) + -0.3110505E+00 ( -8.464eV) + -0.3988239E+00 ( -10.853eV) + + Total PSPW energy : -0.2085003016E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306522E+01 + main loop : 0.143239E+02 + epilogue : 0.368371E-01 + total : 0.174260E+02 + cputime/step: 0.159154E+00 ( 90 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.112159E+00 0.124621E-02 + dot products : 0.281141E+01 0.312379E-01 + geodesic : 0.257284E+01 0.285871E-01 + ffm_dgemm : 0.453201E+00 0.503557E-02 + fmf_dgemm : 0.208377E+01 0.231530E-01 + m_diagonalize : 0.453062E-01 0.503402E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.316815E+00 0.352017E-02 + local pseudopotentials : 0.576019E-03 0.640021E-05 + non-local pseudopotentials : 0.380145E+01 0.422384E-01 + hartree potentials : 0.146403E-01 0.162670E-03 + ion-ion interaction : 0.118299E+01 0.131444E-01 + structure factors : 0.104433E+00 0.116036E-02 + phase factors : 0.591278E-04 0.656976E-06 + masking and packing : 0.403438E+00 0.448264E-02 + queue fft : 0.425585E+01 0.472872E-01 + queue fft (serial) : 0.226126E+01 0.251251E-01 + queue fft (message passing): 0.162226E+01 0.180251E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:36 2011 <<< + Line search: + step= 0.50 grad=-5.0D-03 hess= 9.0D-02 energy= -208.500302 mode=bracket + new step= 0.03 predicted energy= -208.520284 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992040866995 48.00000000000000 7.9591330049311182E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.874 beta= 97.977 gamma= 88.925 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176819 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085202992E+03 -0.28323E-04 0.34697E-02 + 20 -0.2085203510E+03 -0.39595E-06 0.14378E-05 + 30 -0.2085203519E+03 -0.12575E-07 0.21097E-07 + 40 -0.2085203519E+03 -0.80944E-09 0.78026E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203519E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414434849E+02 ( 0.50301E+00/electron) + hartree energy : 0.4602350570E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5250401836E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020230207E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474642783E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442051080E+03 ( -0.30043E+01/electron) + V_nl (planewave) : -0.3275988877E+01 ( -0.68250E-01/electron) + V_Coul (planewave) : 0.9204701140E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788584428E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362698494E+00 + + orbital energies: + 0.7049766E+00 ( 19.184eV) + 0.6112607E+00 ( 16.633eV) + 0.5780070E+00 ( 15.728eV) + 0.5627489E+00 ( 15.313eV) + 0.5565219E+00 ( 15.144eV) + 0.5464632E+00 ( 14.870eV) + 0.5419746E+00 ( 14.748eV) + 0.5417341E+00 ( 14.741eV) + 0.5287159E+00 ( 14.387eV) + 0.5147112E+00 ( 14.006eV) + 0.5055184E+00 ( 13.756eV) + 0.4962581E+00 ( 13.504eV) + 0.4708763E+00 ( 12.813eV) + 0.4645587E+00 ( 12.641eV) + 0.4638122E+00 ( 12.621eV) + 0.4304511E+00 ( 11.713eV) + 0.4252855E+00 ( 11.573eV) + 0.4186382E+00 ( 11.392eV) + 0.4019454E+00 ( 10.938eV) + 0.3884345E+00 ( 10.570eV) + 0.3606512E+00 ( 9.814eV) + 0.3535657E+00 ( 9.621eV) + 0.3407311E+00 ( 9.272eV) + 0.3265682E+00 ( 8.886eV) + 0.3205116E+00 ( 8.722eV) + 0.3199373E+00 ( 8.706eV) + 0.3158251E+00 ( 8.594eV) + 0.2990202E+00 ( 8.137eV) + 0.2730139E+00 ( 7.429eV) + 0.2340498E+00 ( 6.369eV) + 0.2113720E+00 ( 5.752eV) + 0.2031774E+00 ( 5.529eV) + 0.1848326E+00 ( 5.030eV) + 0.1820686E+00 ( 4.954eV) + 0.1659808E+00 ( 4.517eV) + 0.1528526E+00 ( 4.159eV) + -0.5841214E-01 ( -1.589eV) + -0.9353240E-01 ( -2.545eV) + -0.1141740E+00 ( -3.107eV) + -0.1276940E+00 ( -3.475eV) + -0.1368252E+00 ( -3.723eV) + -0.1425851E+00 ( -3.880eV) + -0.1749139E+00 ( -4.760eV) + -0.2281399E+00 ( -6.208eV) + -0.2523444E+00 ( -6.867eV) + -0.2840073E+00 ( -7.728eV) + -0.3131243E+00 ( -8.521eV) + -0.3991237E+00 ( -10.861eV) + + Total PSPW energy : -0.2085203519E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305482E+01 + main loop : 0.136736E+02 + epilogue : 0.360062E-01 + total : 0.167644E+02 + cputime/step: 0.158996E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.107225E+00 0.124680E-02 + dot products : 0.268300E+01 0.311977E-01 + geodesic : 0.251765E+01 0.292750E-01 + ffm_dgemm : 0.453713E+00 0.527574E-02 + fmf_dgemm : 0.200279E+01 0.232883E-01 + m_diagonalize : 0.447767E-01 0.520659E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.302920E+00 0.352232E-02 + local pseudopotentials : 0.567913E-03 0.660364E-05 + non-local pseudopotentials : 0.357649E+01 0.415871E-01 + hartree potentials : 0.138617E-01 0.161182E-03 + ion-ion interaction : 0.118280E+01 0.137535E-01 + structure factors : 0.993786E-01 0.115556E-02 + phase factors : 0.648499E-04 0.754068E-06 + masking and packing : 0.376758E+00 0.438091E-02 + queue fft : 0.398069E+01 0.462871E-01 + queue fft (serial) : 0.215275E+01 0.250320E-01 + queue fft (message passing): 0.148883E+01 0.173120E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:53 2011 <<< + + -------- + Step 94 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98093068 5.48657763 3.02979500 + 2 Si 14.0000 4.37244507 6.30630779 6.59321075 + 3 Si 14.0000 1.97154023 10.00695302 3.34325198 + 4 Si 14.0000 3.38183551 1.78593240 6.27975377 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25821049 9.14346745 8.75489288 + 7 Mg 12.0000 4.09516525 2.64941797 0.86811287 + 8 O 8.0000 0.10148976 8.30592989 1.66099630 + 9 O 8.0000 5.25188598 3.48695553 7.96200945 + 10 O 8.0000 3.45231625 7.26234585 3.48604758 + 11 O 8.0000 1.90105950 4.53053957 6.13695817 + 12 O 8.0000 0.59958051 5.81970521 9.55140048 + 13 O 8.0000 4.75379523 5.97318020 0.07160527 + 14 O 8.0000 1.27166923 2.10868523 2.33986160 + 15 O 8.0000 4.08170652 9.68420019 7.28314415 + 16 O 8.0000 4.60421130 11.31593281 3.58539686 + 17 O 8.0000 0.74916445 0.47695261 6.03760889 + 18 O 8.0000 0.14081481 7.69519392 5.65064495 + 19 O 8.0000 5.21256094 4.09769150 3.97236080 + 20 H 1.0000 5.61248841 9.21679861 4.87035688 + 21 H 1.0000 -0.25911266 2.57608680 4.75264887 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.874 beta= 97.977 gamma= 88.925 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:53 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.874 beta= 97.977 gamma= 88.925 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176819 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203519E+03 -0.34079E-09 0.30892E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203519E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414434809E+02 ( 0.50301E+00/electron) + hartree energy : 0.4602350529E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5250401831E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020230207E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474642787E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442051073E+03 ( -0.30043E+01/electron) + V_nl (planewave) : -0.3275989712E+01 ( -0.68250E-01/electron) + V_Coul (planewave) : 0.9204701058E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788584422E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362698526E+00 + + orbital energies: + 0.7049766E+00 ( 19.184eV) + 0.6112606E+00 ( 16.633eV) + 0.5780070E+00 ( 15.728eV) + 0.5627489E+00 ( 15.313eV) + 0.5565219E+00 ( 15.144eV) + 0.5464632E+00 ( 14.870eV) + 0.5419746E+00 ( 14.748eV) + 0.5417341E+00 ( 14.741eV) + 0.5287159E+00 ( 14.387eV) + 0.5147111E+00 ( 14.006eV) + 0.5055184E+00 ( 13.756eV) + 0.4962581E+00 ( 13.504eV) + 0.4708763E+00 ( 12.813eV) + 0.4645587E+00 ( 12.641eV) + 0.4638122E+00 ( 12.621eV) + 0.4304511E+00 ( 11.713eV) + 0.4252855E+00 ( 11.573eV) + 0.4186382E+00 ( 11.392eV) + 0.4019454E+00 ( 10.938eV) + 0.3884345E+00 ( 10.570eV) + 0.3606512E+00 ( 9.814eV) + 0.3535657E+00 ( 9.621eV) + 0.3407311E+00 ( 9.272eV) + 0.3265682E+00 ( 8.886eV) + 0.3205115E+00 ( 8.722eV) + 0.3199373E+00 ( 8.706eV) + 0.3158251E+00 ( 8.594eV) + 0.2990202E+00 ( 8.137eV) + 0.2730139E+00 ( 7.429eV) + 0.2340498E+00 ( 6.369eV) + 0.2113719E+00 ( 5.752eV) + 0.2031774E+00 ( 5.529eV) + 0.1848326E+00 ( 5.030eV) + 0.1820686E+00 ( 4.954eV) + 0.1659808E+00 ( 4.517eV) + 0.1528526E+00 ( 4.159eV) + -0.5841213E-01 ( -1.589eV) + -0.9353240E-01 ( -2.545eV) + -0.1141740E+00 ( -3.107eV) + -0.1276940E+00 ( -3.475eV) + -0.1368252E+00 ( -3.723eV) + -0.1425851E+00 ( -3.880eV) + -0.1749139E+00 ( -4.760eV) + -0.2281399E+00 ( -6.208eV) + -0.2523444E+00 ( -6.867eV) + -0.2840073E+00 ( -7.728eV) + -0.3131243E+00 ( -8.521eV) + -0.3991237E+00 ( -10.861eV) + + Total PSPW energy : -0.2085203519E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00254 0.00194 0.00555 ) + 2 Si ( 0.00254 -0.00194 -0.00555 ) + 3 Si ( 0.00234 -0.00510 -0.00079 ) + 4 Si ( -0.00234 0.00510 0.00079 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00352 -0.00234 -0.00166 ) + 7 Mg ( 0.00352 0.00234 0.00166 ) + 8 O ( -0.00049 0.00408 -0.00638 ) + 9 O ( 0.00049 -0.00408 0.00638 ) + 10 O ( 0.00489 0.00306 -0.00800 ) + 11 O ( -0.00489 -0.00306 0.00800 ) + 12 O ( -0.00236 -0.00320 -0.00280 ) + 13 O ( 0.00236 0.00320 0.00280 ) + 14 O ( -0.00263 0.00069 0.00028 ) + 15 O ( 0.00263 -0.00069 -0.00028 ) + 16 O ( -0.00172 -0.00742 0.00216 ) + 17 O ( 0.00172 0.00742 -0.00216 ) + 18 O ( -0.00417 -0.00023 -0.00934 ) + 19 O ( 0.00417 0.00023 0.00934 ) + 20 H ( -0.00186 0.00191 0.00071 ) + 21 H ( 0.00186 -0.00191 -0.00071 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.301604E-01 + |F|/nion = 0.143621E-02 + max|Fatom|= 0.102347E-01 ( 0.526eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00497 -0.00695 0.00921 ) + ( -0.01376 0.00507 -0.01616 ) + ( 0.01342 -0.01440 0.00112 ) + =================================================== + |S| = 0.31977E-01 + pressure = 0.406E-03 au + = 0.120E+00 Mbar + = 0.120E+02 GPa + = 0.118E+06 atm + + + dE/da = -0.00523 + dE/db = 0.00507 + dE/dc = -0.00135 + dE/dalpha = 0.15952 + dE/dbeta = -0.09042 + dE/dgamma = 0.09863 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222340E+00 + main loop : 0.555097E+01 + epilogue : 0.355690E-01 + total : 0.580888E+01 + cputime/step: 0.138774E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.343814E-01 0.859535E-02 + dot products : 0.330065E+00 0.825163E-01 + geodesic : 0.469851E-01 0.117463E-01 + ffm_dgemm : 0.134139E-01 0.335348E-02 + fmf_dgemm : 0.431926E-01 0.107982E-01 + m_diagonalize : 0.240803E-02 0.602007E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140970E-01 0.352424E-02 + local pseudopotentials : 0.422668E-02 0.105667E-02 + non-local pseudopotentials : 0.552135E+00 0.138034E+00 + hartree potentials : 0.634432E-03 0.158608E-03 + ion-ion interaction : 0.124483E+01 0.311208E+00 + structure factors : 0.308964E-01 0.772411E-02 + phase factors : 0.638962E-04 0.159740E-04 + masking and packing : 0.442214E-01 0.110554E-01 + queue fft : 0.184764E+00 0.461911E-01 + queue fft (serial) : 0.100303E+00 0.250757E-01 + queue fft (message passing): 0.688183E-01 0.172046E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 94 -208.52035195 -1.4D-04 0.15952 0.04284 0.00007 0.00046 6643.4 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978408163641 47.99999999999999 2.1591836358680894E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.138 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.383 0.783 9.614 > + reciprocal: b1=< 0.934 0.000 0.134 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.961 c= 9.745 + alpha= 85.389 beta= 98.065 gamma= 88.825 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64282820 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085048059E+03 -0.83206E-04 0.14313E-01 + 20 -0.2085049600E+03 -0.11733E-05 0.40508E-05 + 30 -0.2085049627E+03 -0.42516E-07 0.70556E-07 + 40 -0.2085049628E+03 -0.15744E-08 0.29034E-08 + 50 -0.2085049628E+03 -0.67529E-09 0.12376E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085049628E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2420765820E+02 ( 0.50433E+00/electron) + hartree energy : 0.4590456747E+02 ( 0.95635E+00/electron) + exc-corr energy : -0.5249785700E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2021874848E+03 ( -0.96280E+01/ion) + + kinetic (planewave) : 0.1474092440E+03 ( 0.30710E+01/electron) + V_local (planewave) : -0.1438827094E+03 ( -0.29976E+01/electron) + V_nl (planewave) : -0.3250722982E+01 ( -0.67723E-01/electron) + V_Coul (planewave) : 0.9180913495E+02 ( 0.19127E+01/electron) + V_xc. (planewave) : -0.6787728834E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8357792392E+00 + + orbital energies: + 0.7041212E+00 ( 19.160eV) + 0.6092827E+00 ( 16.580eV) + 0.5791382E+00 ( 15.759eV) + 0.5629549E+00 ( 15.319eV) + 0.5586169E+00 ( 15.201eV) + 0.5452233E+00 ( 14.836eV) + 0.5445882E+00 ( 14.819eV) + 0.5441400E+00 ( 14.807eV) + 0.5306328E+00 ( 14.439eV) + 0.5162973E+00 ( 14.049eV) + 0.5065279E+00 ( 13.783eV) + 0.4948518E+00 ( 13.466eV) + 0.4710952E+00 ( 12.819eV) + 0.4658444E+00 ( 12.676eV) + 0.4643814E+00 ( 12.637eV) + 0.4324131E+00 ( 11.767eV) + 0.4249957E+00 ( 11.565eV) + 0.4205325E+00 ( 11.443eV) + 0.4021772E+00 ( 10.944eV) + 0.3908543E+00 ( 10.636eV) + 0.3610237E+00 ( 9.824eV) + 0.3542423E+00 ( 9.639eV) + 0.3394557E+00 ( 9.237eV) + 0.3280643E+00 ( 8.927eV) + 0.3202431E+00 ( 8.714eV) + 0.3197811E+00 ( 8.702eV) + 0.3166849E+00 ( 8.618eV) + 0.2995481E+00 ( 8.151eV) + 0.2734459E+00 ( 7.441eV) + 0.2355012E+00 ( 6.408eV) + 0.2098807E+00 ( 5.711eV) + 0.2040229E+00 ( 5.552eV) + 0.1840730E+00 ( 5.009eV) + 0.1826822E+00 ( 4.971eV) + 0.1673284E+00 ( 4.553eV) + 0.1550935E+00 ( 4.220eV) + -0.5604555E-01 ( -1.525eV) + -0.9248067E-01 ( -2.517eV) + -0.1139555E+00 ( -3.101eV) + -0.1282831E+00 ( -3.491eV) + -0.1360316E+00 ( -3.702eV) + -0.1441666E+00 ( -3.923eV) + -0.1740949E+00 ( -4.737eV) + -0.2276839E+00 ( -6.196eV) + -0.2517647E+00 ( -6.851eV) + -0.2841925E+00 ( -7.733eV) + -0.3088530E+00 ( -8.404eV) + -0.3983586E+00 ( -10.840eV) + + Total PSPW energy : -0.2085049628E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305790E+01 + main loop : 0.152991E+02 + epilogue : 0.369661E-01 + total : 0.183940E+02 + cputime/step: 0.157723E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.120707E+00 0.124440E-02 + dot products : 0.303719E+01 0.313112E-01 + geodesic : 0.274173E+01 0.282653E-01 + ffm_dgemm : 0.496714E+00 0.512077E-02 + fmf_dgemm : 0.206536E+01 0.212924E-01 + m_diagonalize : 0.496771E-01 0.512135E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342036E+00 0.352614E-02 + local pseudopotentials : 0.622034E-03 0.641272E-05 + non-local pseudopotentials : 0.389246E+01 0.401285E-01 + hartree potentials : 0.149353E-01 0.153972E-03 + ion-ion interaction : 0.148118E+01 0.152699E-01 + structure factors : 0.118549E+00 0.122215E-02 + phase factors : 0.481606E-04 0.496501E-06 + masking and packing : 0.431278E+00 0.444617E-02 + queue fft : 0.449840E+01 0.463752E-01 + queue fft (serial) : 0.242912E+01 0.250424E-01 + queue fft (message passing): 0.167675E+01 0.172860E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:17 2011 <<< + Line search: + step= 0.90 grad=-4.0D-03 hess= 2.3D-02 energy= -208.504963 mode=bracket + new step= 0.09 predicted energy= -208.520524 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987797708394 48.00000000000000 1.2202291605944993E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.709 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.828 beta= 97.986 gamma= 88.915 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64186723 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085148733E+03 -0.68650E-04 0.11732E-01 + 20 -0.2085150004E+03 -0.95557E-06 0.32877E-05 + 30 -0.2085150026E+03 -0.33375E-07 0.54990E-07 + 40 -0.2085150026E+03 -0.11705E-08 0.24554E-08 + 50 -0.2085150026E+03 -0.79696E-09 0.29995E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085150026E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415084482E+02 ( 0.50314E+00/electron) + hartree energy : 0.4600830530E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5250252622E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020388469E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474460633E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441629791E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3265019119E+01 ( -0.68021E-01/electron) + V_Coul (planewave) : 0.9201661060E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6788383094E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362055638E+00 + + orbital energies: + 0.7048766E+00 ( 19.181eV) + 0.6110417E+00 ( 16.627eV) + 0.5781097E+00 ( 15.731eV) + 0.5626010E+00 ( 15.309eV) + 0.5565250E+00 ( 15.144eV) + 0.5463550E+00 ( 14.867eV) + 0.5424183E+00 ( 14.760eV) + 0.5422170E+00 ( 14.755eV) + 0.5288687E+00 ( 14.391eV) + 0.5148172E+00 ( 14.009eV) + 0.5056025E+00 ( 13.758eV) + 0.4961559E+00 ( 13.501eV) + 0.4710125E+00 ( 12.817eV) + 0.4645339E+00 ( 12.641eV) + 0.4640108E+00 ( 12.626eV) + 0.4306068E+00 ( 11.718eV) + 0.4251199E+00 ( 11.568eV) + 0.4188581E+00 ( 11.398eV) + 0.4021375E+00 ( 10.943eV) + 0.3888187E+00 ( 10.580eV) + 0.3607424E+00 ( 9.816eV) + 0.3538636E+00 ( 9.629eV) + 0.3405997E+00 ( 9.268eV) + 0.3267632E+00 ( 8.892eV) + 0.3204866E+00 ( 8.721eV) + 0.3199229E+00 ( 8.706eV) + 0.3159293E+00 ( 8.597eV) + 0.2991099E+00 ( 8.139eV) + 0.2730024E+00 ( 7.429eV) + 0.2341909E+00 ( 6.373eV) + 0.2112394E+00 ( 5.748eV) + 0.2032439E+00 ( 5.531eV) + 0.1847695E+00 ( 5.028eV) + 0.1821400E+00 ( 4.956eV) + 0.1661623E+00 ( 4.522eV) + 0.1530375E+00 ( 4.164eV) + -0.5827133E-01 ( -1.586eV) + -0.9350065E-01 ( -2.544eV) + -0.1141922E+00 ( -3.107eV) + -0.1277527E+00 ( -3.476eV) + -0.1367876E+00 ( -3.722eV) + -0.1427644E+00 ( -3.885eV) + -0.1748918E+00 ( -4.759eV) + -0.2281288E+00 ( -6.208eV) + -0.2522974E+00 ( -6.865eV) + -0.2840625E+00 ( -7.730eV) + -0.3127434E+00 ( -8.510eV) + -0.3990748E+00 ( -10.859eV) + + Total PSPW energy : -0.2085150026E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305694E+01 + main loop : 0.150856E+02 + epilogue : 0.376480E-01 + total : 0.181802E+02 + cputime/step: 0.158796E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117418E+00 0.123598E-02 + dot products : 0.301909E+01 0.317799E-01 + geodesic : 0.265397E+01 0.279365E-01 + ffm_dgemm : 0.486676E+00 0.512291E-02 + fmf_dgemm : 0.202844E+01 0.213520E-01 + m_diagonalize : 0.485001E-01 0.510527E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334699E+00 0.352315E-02 + local pseudopotentials : 0.581026E-03 0.611606E-05 + non-local pseudopotentials : 0.389404E+01 0.409899E-01 + hartree potentials : 0.148923E-01 0.156761E-03 + ion-ion interaction : 0.147859E+01 0.155641E-01 + structure factors : 0.118767E+00 0.125018E-02 + phase factors : 0.650883E-04 0.685140E-06 + masking and packing : 0.418136E+00 0.440144E-02 + queue fft : 0.440481E+01 0.463664E-01 + queue fft (serial) : 0.236798E+01 0.249261E-01 + queue fft (message passing): 0.164982E+01 0.173665E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.703 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.965 c= 9.745 + alpha= 85.862 beta= 97.980 gamma= 88.922 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64179292 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147378E+03 -0.38583E-06 0.72930E-04 + 20 -0.2085147385E+03 -0.52956E-08 0.17892E-07 + 30 -0.2085147385E+03 -0.95633E-09 0.17733E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147385E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414678320E+02 ( 0.50306E+00/electron) + hartree energy : 0.4601594373E+02 ( 0.95867E+00/electron) + exc-corr energy : -0.5250275579E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020269809E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474470863E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441829428E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3265088975E+01 ( -0.68023E-01/electron) + V_Coul (planewave) : 0.9203188747E+02 ( 0.19173E+01/electron) + V_xc. (planewave) : -0.6788415879E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362342465E+00 + + orbital energies: + 0.7049376E+00 ( 19.182eV) + 0.6111676E+00 ( 16.631eV) + 0.5780189E+00 ( 15.729eV) + 0.5626208E+00 ( 15.310eV) + 0.5564923E+00 ( 15.143eV) + 0.5464698E+00 ( 14.870eV) + 0.5422655E+00 ( 14.756eV) + 0.5420613E+00 ( 14.750eV) + 0.5287281E+00 ( 14.388eV) + 0.5146913E+00 ( 14.006eV) + 0.5055192E+00 ( 13.756eV) + 0.4962319E+00 ( 13.503eV) + 0.4709845E+00 ( 12.816eV) + 0.4645232E+00 ( 12.640eV) + 0.4638839E+00 ( 12.623eV) + 0.4304789E+00 ( 11.714eV) + 0.4251668E+00 ( 11.569eV) + 0.4187727E+00 ( 11.395eV) + 0.4021380E+00 ( 10.943eV) + 0.3886522E+00 ( 10.576eV) + 0.3607318E+00 ( 9.816eV) + 0.3538598E+00 ( 9.629eV) + 0.3406800E+00 ( 9.270eV) + 0.3266692E+00 ( 8.889eV) + 0.3205324E+00 ( 8.722eV) + 0.3199208E+00 ( 8.706eV) + 0.3158559E+00 ( 8.595eV) + 0.2990639E+00 ( 8.138eV) + 0.2730010E+00 ( 7.429eV) + 0.2340923E+00 ( 6.370eV) + 0.2113411E+00 ( 5.751eV) + 0.2031861E+00 ( 5.529eV) + 0.1848222E+00 ( 5.029eV) + 0.1820904E+00 ( 4.955eV) + 0.1660789E+00 ( 4.519eV) + 0.1528594E+00 ( 4.160eV) + -0.5844356E-01 ( -1.590eV) + -0.9358471E-01 ( -2.547eV) + -0.1142161E+00 ( -3.108eV) + -0.1277209E+00 ( -3.475eV) + -0.1368525E+00 ( -3.724eV) + -0.1426611E+00 ( -3.882eV) + -0.1749601E+00 ( -4.761eV) + -0.2281672E+00 ( -6.209eV) + -0.2523443E+00 ( -6.867eV) + -0.2840552E+00 ( -7.730eV) + -0.3130541E+00 ( -8.519eV) + -0.3991384E+00 ( -10.861eV) + + Total PSPW energy : -0.2085147385E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304626E+01 + main loop : 0.882957E+01 + epilogue : 0.371859E-01 + total : 0.119130E+02 + cputime/step: 0.152234E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.722299E-01 0.124534E-02 + dot products : 0.167657E+01 0.289063E-01 + geodesic : 0.159303E+01 0.274660E-01 + ffm_dgemm : 0.292219E+00 0.503827E-02 + fmf_dgemm : 0.119982E+01 0.206866E-01 + m_diagonalize : 0.294929E-01 0.508498E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204412E+00 0.352434E-02 + local pseudopotentials : 0.571012E-03 0.984504E-05 + non-local pseudopotentials : 0.215675E+01 0.371853E-01 + hartree potentials : 0.882745E-02 0.152197E-03 + ion-ion interaction : 0.887222E+00 0.152969E-01 + structure factors : 0.687311E-01 0.118502E-02 + phase factors : 0.619888E-04 0.106877E-05 + masking and packing : 0.254765E+00 0.439250E-02 + queue fft : 0.261912E+01 0.451572E-01 + queue fft (serial) : 0.144698E+01 0.249479E-01 + queue fft (message passing): 0.949428E+00 0.163694E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.699 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.885 beta= 97.975 gamma= 88.927 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174348 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085202645E+03 -0.33832E-06 0.39725E-04 + 20 -0.2085202652E+03 -0.89309E-08 0.29941E-07 + 30 -0.2085202653E+03 -0.59306E-09 0.60657E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085202653E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414299432E+02 ( 0.50298E+00/electron) + hartree energy : 0.4602606177E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250409900E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020190579E+03 ( -0.96200E+01/ion) + + kinetic (planewave) : 0.1474646707E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442117862E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3276054560E+01 ( -0.68251E-01/electron) + V_Coul (planewave) : 0.9205212354E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788595908E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362794680E+00 + + orbital energies: + 0.7049981E+00 ( 19.184eV) + 0.6113031E+00 ( 16.635eV) + 0.5779770E+00 ( 15.728eV) + 0.5627566E+00 ( 15.314eV) + 0.5565129E+00 ( 15.144eV) + 0.5465006E+00 ( 14.871eV) + 0.5419231E+00 ( 14.747eV) + 0.5416837E+00 ( 14.740eV) + 0.5286687E+00 ( 14.386eV) + 0.5146690E+00 ( 14.005eV) + 0.5054910E+00 ( 13.755eV) + 0.4962831E+00 ( 13.505eV) + 0.4708683E+00 ( 12.813eV) + 0.4645539E+00 ( 12.641eV) + 0.4637698E+00 ( 12.620eV) + 0.4304084E+00 ( 11.712eV) + 0.4253010E+00 ( 11.573eV) + 0.4186096E+00 ( 11.391eV) + 0.4019468E+00 ( 10.938eV) + 0.3883778E+00 ( 10.568eV) + 0.3606472E+00 ( 9.814eV) + 0.3535646E+00 ( 9.621eV) + 0.3407576E+00 ( 9.273eV) + 0.3265372E+00 ( 8.886eV) + 0.3205271E+00 ( 8.722eV) + 0.3199362E+00 ( 8.706eV) + 0.3157997E+00 ( 8.593eV) + 0.2990046E+00 ( 8.136eV) + 0.2730134E+00 ( 7.429eV) + 0.2340173E+00 ( 6.368eV) + 0.2114057E+00 ( 5.753eV) + 0.2031578E+00 ( 5.528eV) + 0.1848502E+00 ( 5.030eV) + 0.1820518E+00 ( 4.954eV) + 0.1659525E+00 ( 4.516eV) + 0.1527924E+00 ( 4.158eV) + -0.5846981E-01 ( -1.591eV) + -0.9355967E-01 ( -2.546eV) + -0.1141821E+00 ( -3.107eV) + -0.1276831E+00 ( -3.474eV) + -0.1368471E+00 ( -3.724eV) + -0.1425504E+00 ( -3.879eV) + -0.1749368E+00 ( -4.760eV) + -0.2281526E+00 ( -6.208eV) + -0.2523600E+00 ( -6.867eV) + -0.2840053E+00 ( -7.728eV) + -0.3132283E+00 ( -8.523eV) + -0.3991455E+00 ( -10.861eV) + + Total PSPW energy : -0.2085202653E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304886E+01 + main loop : 0.955059E+01 + epilogue : 0.365908E-01 + total : 0.126360E+02 + cputime/step: 0.149228E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.793605E-01 0.124001E-02 + dot products : 0.174554E+01 0.272741E-01 + geodesic : 0.188497E+01 0.294527E-01 + ffm_dgemm : 0.330234E+00 0.515990E-02 + fmf_dgemm : 0.140073E+01 0.218865E-01 + m_diagonalize : 0.329707E-01 0.515167E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225501E+00 0.352345E-02 + local pseudopotentials : 0.552893E-03 0.863895E-05 + non-local pseudopotentials : 0.222331E+01 0.347392E-01 + hartree potentials : 0.943041E-02 0.147350E-03 + ion-ion interaction : 0.887131E+00 0.138614E-01 + structure factors : 0.680468E-01 0.106323E-02 + phase factors : 0.560284E-04 0.875443E-06 + masking and packing : 0.278965E+00 0.435883E-02 + queue fft : 0.287511E+01 0.449236E-01 + queue fft (serial) : 0.161158E+01 0.251809E-01 + queue fft (message passing): 0.102801E+01 0.160626E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991353902889 47.99999999999999 8.6460971111534946E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.703 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.965 c= 9.745 + alpha= 85.862 beta= 97.980 gamma= 88.922 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64179292 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147375E+03 -0.27063E-06 0.36503E-04 + 20 -0.2085147381E+03 -0.67862E-08 0.24780E-07 + 30 -0.2085147381E+03 -0.69684E-09 0.45263E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147381E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414673626E+02 ( 0.50306E+00/electron) + hartree energy : 0.4601647715E+02 ( 0.95868E+00/electron) + exc-corr energy : -0.5250277564E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020264080E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474472286E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441840557E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3265204482E+01 ( -0.68025E-01/electron) + V_Coul (planewave) : 0.9203295430E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788418645E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362347228E+00 + + orbital energies: + 0.7049364E+00 ( 19.182eV) + 0.6111696E+00 ( 16.631eV) + 0.5780137E+00 ( 15.729eV) + 0.5626241E+00 ( 15.310eV) + 0.5564967E+00 ( 15.143eV) + 0.5464716E+00 ( 14.870eV) + 0.5422646E+00 ( 14.756eV) + 0.5420618E+00 ( 14.750eV) + 0.5287269E+00 ( 14.388eV) + 0.5146887E+00 ( 14.006eV) + 0.5055196E+00 ( 13.756eV) + 0.4962317E+00 ( 13.503eV) + 0.4709831E+00 ( 12.816eV) + 0.4645236E+00 ( 12.640eV) + 0.4638853E+00 ( 12.623eV) + 0.4304767E+00 ( 11.714eV) + 0.4251657E+00 ( 11.569eV) + 0.4187758E+00 ( 11.396eV) + 0.4021394E+00 ( 10.943eV) + 0.3886488E+00 ( 10.576eV) + 0.3607325E+00 ( 9.816eV) + 0.3538591E+00 ( 9.629eV) + 0.3406818E+00 ( 9.270eV) + 0.3266698E+00 ( 8.889eV) + 0.3205328E+00 ( 8.722eV) + 0.3199201E+00 ( 8.706eV) + 0.3158536E+00 ( 8.595eV) + 0.2990634E+00 ( 8.138eV) + 0.2730005E+00 ( 7.429eV) + 0.2340915E+00 ( 6.370eV) + 0.2113426E+00 ( 5.751eV) + 0.2031842E+00 ( 5.529eV) + 0.1848187E+00 ( 5.029eV) + 0.1820876E+00 ( 4.955eV) + 0.1660764E+00 ( 4.519eV) + 0.1528587E+00 ( 4.160eV) + -0.5844518E-01 ( -1.590eV) + -0.9358324E-01 ( -2.547eV) + -0.1142163E+00 ( -3.108eV) + -0.1277216E+00 ( -3.476eV) + -0.1368539E+00 ( -3.724eV) + -0.1426570E+00 ( -3.882eV) + -0.1749633E+00 ( -4.761eV) + -0.2281680E+00 ( -6.209eV) + -0.2523463E+00 ( -6.867eV) + -0.2840567E+00 ( -7.730eV) + -0.3130573E+00 ( -8.519eV) + -0.3991401E+00 ( -10.861eV) + + Total PSPW energy : -0.2085147381E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306138E+01 + main loop : 0.967707E+01 + epilogue : 0.383770E-01 + total : 0.127768E+02 + cputime/step: 0.158641E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.763557E-01 0.125173E-02 + dot products : 0.192826E+01 0.316109E-01 + geodesic : 0.165547E+01 0.271388E-01 + ffm_dgemm : 0.322606E+00 0.528862E-02 + fmf_dgemm : 0.132698E+01 0.217537E-01 + m_diagonalize : 0.325153E-01 0.533037E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214954E+00 0.352384E-02 + local pseudopotentials : 0.589132E-03 0.965791E-05 + non-local pseudopotentials : 0.251289E+01 0.411950E-01 + hartree potentials : 0.974441E-02 0.159744E-03 + ion-ion interaction : 0.887079E+00 0.145423E-01 + structure factors : 0.739398E-01 0.121213E-02 + phase factors : 0.669956E-04 0.109829E-05 + masking and packing : 0.275646E+00 0.451878E-02 + queue fft : 0.283973E+01 0.465530E-01 + queue fft (serial) : 0.152223E+01 0.249547E-01 + queue fft (message passing): 0.106703E+01 0.174922E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:13 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.703 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.965 c= 9.745 + alpha= 85.862 beta= 97.980 gamma= 88.922 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64179292 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147373E+03 -0.11595E-08 0.27915E-06 + 20 -0.2085147373E+03 -0.77503E-09 0.69710E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147373E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414670892E+02 ( 0.50306E+00/electron) + hartree energy : 0.4601761026E+02 ( 0.95870E+00/electron) + exc-corr energy : -0.5250281383E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020252620E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474474195E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441864207E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3265270588E+01 ( -0.68026E-01/electron) + V_Coul (planewave) : 0.9203522052E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788423981E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362351203E+00 + + orbital energies: + 0.7049275E+00 ( 19.182eV) + 0.6111738E+00 ( 16.631eV) + 0.5780032E+00 ( 15.728eV) + 0.5626308E+00 ( 15.310eV) + 0.5565052E+00 ( 15.143eV) + 0.5464752E+00 ( 14.870eV) + 0.5422643E+00 ( 14.756eV) + 0.5420635E+00 ( 14.750eV) + 0.5287262E+00 ( 14.387eV) + 0.5146835E+00 ( 14.005eV) + 0.5055217E+00 ( 13.756eV) + 0.4962312E+00 ( 13.503eV) + 0.4709804E+00 ( 12.816eV) + 0.4645254E+00 ( 12.640eV) + 0.4638888E+00 ( 12.623eV) + 0.4304730E+00 ( 11.714eV) + 0.4251647E+00 ( 11.569eV) + 0.4187824E+00 ( 11.396eV) + 0.4021425E+00 ( 10.943eV) + 0.3886441E+00 ( 10.576eV) + 0.3607346E+00 ( 9.816eV) + 0.3538583E+00 ( 9.629eV) + 0.3406856E+00 ( 9.271eV) + 0.3266715E+00 ( 8.889eV) + 0.3205348E+00 ( 8.722eV) + 0.3199191E+00 ( 8.706eV) + 0.3158503E+00 ( 8.595eV) + 0.2990631E+00 ( 8.138eV) + 0.2729998E+00 ( 7.429eV) + 0.2340902E+00 ( 6.370eV) + 0.2113467E+00 ( 5.751eV) + 0.2031822E+00 ( 5.529eV) + 0.1848119E+00 ( 5.029eV) + 0.1820830E+00 ( 4.955eV) + 0.1660734E+00 ( 4.519eV) + 0.1528600E+00 ( 4.160eV) + -0.5844525E-01 ( -1.590eV) + -0.9357944E-01 ( -2.546eV) + -0.1142156E+00 ( -3.108eV) + -0.1277234E+00 ( -3.476eV) + -0.1368557E+00 ( -3.724eV) + -0.1426483E+00 ( -3.882eV) + -0.1749691E+00 ( -4.761eV) + -0.2281686E+00 ( -6.209eV) + -0.2523495E+00 ( -6.867eV) + -0.2840587E+00 ( -7.730eV) + -0.3130615E+00 ( -8.519eV) + -0.3991419E+00 ( -10.861eV) + + Total PSPW energy : -0.2085147373E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224325E+00 + main loop : 0.434549E+01 + epilogue : 0.369339E-01 + total : 0.460675E+01 + cputime/step: 0.167134E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.342262E-01 0.131639E-02 + dot products : 0.819235E+00 0.315090E-01 + geodesic : 0.669585E+00 0.257533E-01 + ffm_dgemm : 0.131787E+00 0.506873E-02 + fmf_dgemm : 0.525780E+00 0.202223E-01 + m_diagonalize : 0.139225E-01 0.535479E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.917964E-01 0.353063E-02 + local pseudopotentials : 0.560999E-03 0.215769E-04 + non-local pseudopotentials : 0.111094E+01 0.427285E-01 + hartree potentials : 0.395608E-02 0.152157E-03 + ion-ion interaction : 0.591664E+00 0.227563E-01 + structure factors : 0.405645E-01 0.156017E-02 + phase factors : 0.610352E-04 0.234751E-05 + masking and packing : 0.121885E+00 0.468789E-02 + queue fft : 0.118897E+01 0.457295E-01 + queue fft (serial) : 0.649900E+00 0.249962E-01 + queue fft (message passing): 0.436430E+00 0.167858E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:17 2011 <<< +warning: line search wanted E= -208.520524 found E= -208.515003 Giving up search, set alpha= 0.01 + + -------- + Step 95 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98076998 5.48692539 3.02992622 + 2 Si 14.0000 4.37245972 6.30701675 6.59297907 + 3 Si 14.0000 1.97156055 10.00716239 3.34317043 + 4 Si 14.0000 3.38166916 1.78677975 6.27973486 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25795510 9.14427787 8.75473337 + 7 Mg 12.0000 4.09527461 2.64966427 0.86817192 + 8 O 8.0000 0.10145234 8.30600630 1.66084940 + 9 O 8.0000 5.25177737 3.48793584 7.96205590 + 10 O 8.0000 3.45246715 7.26274177 3.48565688 + 11 O 8.0000 1.90076255 4.53120037 6.13724841 + 12 O 8.0000 0.59929235 5.82062630 9.55132830 + 13 O 8.0000 4.75393736 5.97331584 0.07157700 + 14 O 8.0000 1.27160078 2.10907901 2.33977046 + 15 O 8.0000 4.08162893 9.68486313 7.28313483 + 16 O 8.0000 4.60414843 11.31627389 3.58530364 + 17 O 8.0000 0.74908128 0.47766825 6.03760166 + 18 O 8.0000 0.14068991 7.69573298 5.65032964 + 19 O 8.0000 5.21253980 4.09820916 3.97257566 + 20 H 1.0000 5.61234124 9.21770689 4.87025615 + 21 H 1.0000 -0.25911153 2.57623525 4.75264915 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.702 9.623 > + a= 6.720 b= 10.965 c= 9.745 + alpha= 85.868 beta= 97.978 gamma= 88.923 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.702 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.965 c= 9.745 + alpha= 85.868 beta= 97.978 gamma= 88.923 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64178055 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085166739E+03 -0.58974E-07 0.36289E-05 + 20 -0.2085166741E+03 -0.25700E-08 0.10202E-07 + 30 -0.2085166741E+03 -0.68015E-09 0.63265E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085166741E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2414566666E+02 ( 0.50303E+00/electron) + hartree energy : 0.4601889394E+02 ( 0.95873E+00/electron) + exc-corr energy : -0.5250319757E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020250011E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474535786E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441912393E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3269708567E+01 ( -0.68119E-01/electron) + V_Coul (planewave) : 0.9203778788E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6788475189E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362490291E+00 + + orbital energies: + 0.7049546E+00 ( 19.183eV) + 0.6112009E+00 ( 16.632eV) + 0.5780058E+00 ( 15.728eV) + 0.5626510E+00 ( 15.311eV) + 0.5565096E+00 ( 15.144eV) + 0.5464567E+00 ( 14.870eV) + 0.5421943E+00 ( 14.754eV) + 0.5417728E+00 ( 14.743eV) + 0.5287238E+00 ( 14.387eV) + 0.5146838E+00 ( 14.005eV) + 0.5055219E+00 ( 13.756eV) + 0.4962435E+00 ( 13.504eV) + 0.4709805E+00 ( 12.816eV) + 0.4645171E+00 ( 12.640eV) + 0.4638563E+00 ( 12.622eV) + 0.4304543E+00 ( 11.713eV) + 0.4252201E+00 ( 11.571eV) + 0.4187079E+00 ( 11.394eV) + 0.4020717E+00 ( 10.941eV) + 0.3885950E+00 ( 10.574eV) + 0.3607239E+00 ( 9.816eV) + 0.3537550E+00 ( 9.626eV) + 0.3407091E+00 ( 9.271eV) + 0.3266466E+00 ( 8.889eV) + 0.3205345E+00 ( 8.722eV) + 0.3199245E+00 ( 8.706eV) + 0.3158330E+00 ( 8.594eV) + 0.2990481E+00 ( 8.138eV) + 0.2730135E+00 ( 7.429eV) + 0.2340983E+00 ( 6.370eV) + 0.2113457E+00 ( 5.751eV) + 0.2031594E+00 ( 5.528eV) + 0.1848445E+00 ( 5.030eV) + 0.1820875E+00 ( 4.955eV) + 0.1660539E+00 ( 4.519eV) + 0.1528457E+00 ( 4.159eV) + -0.5844737E-01 ( -1.590eV) + -0.9356341E-01 ( -2.546eV) + -0.1141995E+00 ( -3.108eV) + -0.1276945E+00 ( -3.475eV) + -0.1368472E+00 ( -3.724eV) + -0.1426267E+00 ( -3.881eV) + -0.1749489E+00 ( -4.761eV) + -0.2281583E+00 ( -6.209eV) + -0.2523423E+00 ( -6.867eV) + -0.2840423E+00 ( -7.729eV) + -0.3130998E+00 ( -8.520eV) + -0.3991414E+00 ( -10.861eV) + + Total PSPW energy : -0.2085166741E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00251 0.00206 0.00533 ) + 2 Si ( 0.00251 -0.00206 -0.00533 ) + 3 Si ( 0.00212 -0.00435 -0.00127 ) + 4 Si ( -0.00212 0.00435 0.00127 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00352 -0.00230 -0.00171 ) + 7 Mg ( 0.00352 0.00230 0.00171 ) + 8 O ( 0.00065 -0.00105 -0.00234 ) + 9 O ( -0.00065 0.00105 0.00234 ) + 10 O ( 0.00379 0.00759 -0.01167 ) + 11 O ( -0.00379 -0.00759 0.01167 ) + 12 O ( -0.00169 -0.00520 -0.00057 ) + 13 O ( 0.00169 0.00520 0.00057 ) + 14 O ( -0.00334 0.00434 -0.00207 ) + 15 O ( 0.00334 -0.00434 0.00207 ) + 16 O ( -0.00253 -0.00340 -0.00112 ) + 17 O ( 0.00253 0.00340 0.00112 ) + 18 O ( -0.00355 -0.00332 -0.00685 ) + 19 O ( 0.00355 0.00332 0.00685 ) + 20 H ( -0.00166 0.00120 0.00123 ) + 21 H ( 0.00166 -0.00120 -0.00123 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.303166E-01 + |F|/nion = 0.144365E-02 + max|Fatom|= 0.144259E-01 ( 0.742eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00526 -0.00716 0.00934 ) + ( -0.01423 0.00593 -0.01680 ) + ( 0.01365 -0.01498 0.00134 ) + =================================================== + |S| = 0.33141E-01 + pressure = 0.669E-03 au + = 0.197E+00 Mbar + = 0.197E+02 GPa + = 0.194E+06 atm + + + dE/da = -0.00552 + dE/db = 0.00593 + dE/dc = -0.00120 + dE/dalpha = 0.16594 + dE/dbeta = -0.09198 + dE/dgamma = 0.10186 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304973E+01 + main loop : 0.140544E+02 + epilogue : 0.367970E-01 + total : 0.171409E+02 + cputime/step: 0.242317E+00 ( 58 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.992713E-01 0.171157E-02 + dot products : 0.209622E+01 0.361417E-01 + geodesic : 0.170882E+01 0.294623E-01 + ffm_dgemm : 0.289237E+00 0.498684E-02 + fmf_dgemm : 0.126319E+01 0.217791E-01 + m_diagonalize : 0.293138E-01 0.505410E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204606E+00 0.352769E-02 + local pseudopotentials : 0.437570E-02 0.754430E-04 + non-local pseudopotentials : 0.276252E+01 0.476296E-01 + hartree potentials : 0.935149E-02 0.161233E-03 + ion-ion interaction : 0.184057E+01 0.317339E-01 + structure factors : 0.878885E-01 0.151532E-02 + phase factors : 0.600815E-04 0.103589E-05 + masking and packing : 0.279228E+00 0.481428E-02 + queue fft : 0.274630E+01 0.473500E-01 + queue fft (serial) : 0.146418E+01 0.252445E-01 + queue fft (message passing): 0.104601E+01 0.180347E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:34 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 95 -208.51667408 3.7D-03 0.16594 0.04401 0.00002 0.00010 6739.1 + ok ok + + Forcing step in negative mode 1 eval=-9.0D+03 grad=-1.1D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-1.1D+01 grad= 1.7D-01 step=-1.5D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982538869752 48.00000000000000 1.7461130248364043E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.135 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.378 0.775 9.616 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.962 c= 9.745 + alpha= 85.440 beta= 98.034 gamma= 88.849 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251770 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085017545E+03 -0.68452E-04 0.14009E-01 + 20 -0.2085018856E+03 -0.12142E-05 0.43592E-05 + 30 -0.2085018885E+03 -0.49115E-07 0.84382E-07 + 40 -0.2085018886E+03 -0.23017E-08 0.27558E-08 + 50 -0.2085018886E+03 -0.89335E-09 0.60394E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085018886E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2421100553E+02 ( 0.50440E+00/electron) + hartree energy : 0.4601974312E+02 ( 0.95874E+00/electron) + exc-corr energy : -0.5249954301E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020735867E+03 ( -0.96226E+01/ion) + + kinetic (planewave) : 0.1474220191E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441181994E+03 ( -0.30025E+01/electron) + V_nl (planewave) : -0.3252321767E+01 ( -0.67757E-01/electron) + V_Coul (planewave) : 0.9203948623E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6787997870E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8357707643E+00 + + orbital energies: + 0.7022458E+00 ( 19.109eV) + 0.6098772E+00 ( 16.596eV) + 0.5807756E+00 ( 15.804eV) + 0.5629390E+00 ( 15.318eV) + 0.5585915E+00 ( 15.200eV) + 0.5453490E+00 ( 14.840eV) + 0.5447725E+00 ( 14.824eV) + 0.5440334E+00 ( 14.804eV) + 0.5302201E+00 ( 14.428eV) + 0.5176093E+00 ( 14.085eV) + 0.5060723E+00 ( 13.771eV) + 0.4945427E+00 ( 13.457eV) + 0.4720728E+00 ( 12.846eV) + 0.4657820E+00 ( 12.675eV) + 0.4646724E+00 ( 12.644eV) + 0.4332852E+00 ( 11.790eV) + 0.4254285E+00 ( 11.577eV) + 0.4188174E+00 ( 11.397eV) + 0.4024787E+00 ( 10.952eV) + 0.3908043E+00 ( 10.634eV) + 0.3602378E+00 ( 9.803eV) + 0.3540524E+00 ( 9.634eV) + 0.3393234E+00 ( 9.234eV) + 0.3281299E+00 ( 8.929eV) + 0.3201685E+00 ( 8.712eV) + 0.3198938E+00 ( 8.705eV) + 0.3170298E+00 ( 8.627eV) + 0.2994278E+00 ( 8.148eV) + 0.2731129E+00 ( 7.432eV) + 0.2355704E+00 ( 6.410eV) + 0.2105599E+00 ( 5.730eV) + 0.2041954E+00 ( 5.556eV) + 0.1843042E+00 ( 5.015eV) + 0.1828657E+00 ( 4.976eV) + 0.1673986E+00 ( 4.555eV) + 0.1552265E+00 ( 4.224eV) + -0.5609821E-01 ( -1.527eV) + -0.9319224E-01 ( -2.536eV) + -0.1134711E+00 ( -3.088eV) + -0.1285369E+00 ( -3.498eV) + -0.1355985E+00 ( -3.690eV) + -0.1440966E+00 ( -3.921eV) + -0.1741193E+00 ( -4.738eV) + -0.2279606E+00 ( -6.203eV) + -0.2516822E+00 ( -6.849eV) + -0.2844968E+00 ( -7.742eV) + -0.3088323E+00 ( -8.404eV) + -0.3982790E+00 ( -10.838eV) + + Total PSPW energy : -0.2085018886E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305959E+01 + main loop : 0.159320E+02 + epilogue : 0.365891E-01 + total : 0.190282E+02 + cputime/step: 0.159320E+00 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124066E+00 0.124066E-02 + dot products : 0.313333E+01 0.313333E-01 + geodesic : 0.294434E+01 0.294434E-01 + ffm_dgemm : 0.523419E+00 0.523419E-02 + fmf_dgemm : 0.225918E+01 0.225918E-01 + m_diagonalize : 0.522919E-01 0.522919E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352563E+00 0.352563E-02 + local pseudopotentials : 0.568867E-03 0.568867E-05 + non-local pseudopotentials : 0.407432E+01 0.407432E-01 + hartree potentials : 0.162621E-01 0.162621E-03 + ion-ion interaction : 0.147889E+01 0.147889E-01 + structure factors : 0.122147E+00 0.122147E-02 + phase factors : 0.660419E-04 0.660419E-06 + masking and packing : 0.438780E+00 0.438780E-02 + queue fft : 0.465127E+01 0.465127E-01 + queue fft (serial) : 0.250748E+01 0.250748E-01 + queue fft (message passing): 0.174493E+01 0.174493E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:53 2011 <<< + Line search: + step= 0.50 grad=-6.4D-03 hess= 7.2D-02 energy= -208.501889 mode=bracket + new step= 0.04 predicted energy= -208.516817 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992086131070 48.00000000000000 7.9138689301316845E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.709 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.830 beta= 97.983 gamma= 88.917 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64184508 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085148644E+03 -0.58061E-04 0.11628E-01 + 20 -0.2085149745E+03 -0.98830E-06 0.35606E-05 + 30 -0.2085149769E+03 -0.38857E-07 0.61299E-07 + 40 -0.2085149770E+03 -0.15213E-08 0.24402E-08 + 50 -0.2085149770E+03 -0.97860E-09 0.15009E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085149770E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415141240E+02 ( 0.50315E+00/electron) + hartree energy : 0.4601809843E+02 ( 0.95871E+00/electron) + exc-corr energy : -0.5250271925E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020296975E+03 ( -0.96205E+01/ion) + + kinetic (planewave) : 0.1474478492E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441828603E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3265647584E+01 ( -0.68034E-01/electron) + V_Coul (planewave) : 0.9203619685E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788412579E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362036983E+00 + + orbital energies: + 0.7047099E+00 ( 19.176eV) + 0.6110893E+00 ( 16.629eV) + 0.5782627E+00 ( 15.735eV) + 0.5626083E+00 ( 15.309eV) + 0.5565362E+00 ( 15.144eV) + 0.5463877E+00 ( 14.868eV) + 0.5424365E+00 ( 14.761eV) + 0.5421871E+00 ( 14.754eV) + 0.5288452E+00 ( 14.391eV) + 0.5149413E+00 ( 14.012eV) + 0.5055663E+00 ( 13.757eV) + 0.4961179E+00 ( 13.500eV) + 0.4710905E+00 ( 12.819eV) + 0.4645504E+00 ( 12.641eV) + 0.4640101E+00 ( 12.626eV) + 0.4306938E+00 ( 11.720eV) + 0.4251499E+00 ( 11.569eV) + 0.4187098E+00 ( 11.394eV) + 0.4021637E+00 ( 10.944eV) + 0.3888251E+00 ( 10.581eV) + 0.3606730E+00 ( 9.814eV) + 0.3538477E+00 ( 9.629eV) + 0.3405823E+00 ( 9.268eV) + 0.3267748E+00 ( 8.892eV) + 0.3204865E+00 ( 8.721eV) + 0.3199305E+00 ( 8.706eV) + 0.3159484E+00 ( 8.597eV) + 0.2990974E+00 ( 8.139eV) + 0.2729721E+00 ( 7.428eV) + 0.2342054E+00 ( 6.373eV) + 0.2112948E+00 ( 5.750eV) + 0.2032650E+00 ( 5.531eV) + 0.1847888E+00 ( 5.028eV) + 0.1821603E+00 ( 4.957eV) + 0.1661770E+00 ( 4.522eV) + 0.1530536E+00 ( 4.165eV) + -0.5826473E-01 ( -1.585eV) + -0.9355549E-01 ( -2.546eV) + -0.1141436E+00 ( -3.106eV) + -0.1277744E+00 ( -3.477eV) + -0.1367421E+00 ( -3.721eV) + -0.1427635E+00 ( -3.885eV) + -0.1748872E+00 ( -4.759eV) + -0.2281487E+00 ( -6.208eV) + -0.2522826E+00 ( -6.865eV) + -0.2840882E+00 ( -7.730eV) + -0.3127198E+00 ( -8.510eV) + -0.3990628E+00 ( -10.859eV) + + Total PSPW energy : -0.2085149770E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305821E+01 + main loop : 0.152248E+02 + epilogue : 0.371568E-01 + total : 0.183202E+02 + cputime/step: 0.156957E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.122127E+00 0.125904E-02 + dot products : 0.301126E+01 0.310439E-01 + geodesic : 0.267670E+01 0.275948E-01 + ffm_dgemm : 0.497103E+00 0.512477E-02 + fmf_dgemm : 0.206955E+01 0.213356E-01 + m_diagonalize : 0.498354E-01 0.513767E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341786E+00 0.352357E-02 + local pseudopotentials : 0.580072E-03 0.598013E-05 + non-local pseudopotentials : 0.388870E+01 0.400897E-01 + hartree potentials : 0.150123E-01 0.154766E-03 + ion-ion interaction : 0.147878E+01 0.152452E-01 + structure factors : 0.119355E+00 0.123046E-02 + phase factors : 0.631809E-04 0.651350E-06 + masking and packing : 0.426929E+00 0.440132E-02 + queue fft : 0.447942E+01 0.461796E-01 + queue fft (serial) : 0.242236E+01 0.249728E-01 + queue fft (message passing): 0.166428E+01 0.171575E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.704 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.965 c= 9.745 + alpha= 85.858 beta= 97.980 gamma= 88.922 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64179666 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147665E+03 -0.28215E-06 0.62841E-04 + 20 -0.2085147670E+03 -0.48239E-08 0.16844E-07 + 30 -0.2085147670E+03 -0.97141E-09 0.16891E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147670E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414742387E+02 ( 0.50307E+00/electron) + hartree energy : 0.4601742466E+02 ( 0.95870E+00/electron) + exc-corr energy : -0.5250277335E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020261818E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474473957E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441853942E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3265238025E+01 ( -0.68026E-01/electron) + V_Coul (planewave) : 0.9203484932E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788418891E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362302450E+00 + + orbital energies: + 0.7048884E+00 ( 19.181eV) + 0.6111634E+00 ( 16.631eV) + 0.5780684E+00 ( 15.730eV) + 0.5626199E+00 ( 15.310eV) + 0.5564990E+00 ( 15.143eV) + 0.5464635E+00 ( 14.870eV) + 0.5422890E+00 ( 14.757eV) + 0.5420732E+00 ( 14.751eV) + 0.5287400E+00 ( 14.388eV) + 0.5147378E+00 ( 14.007eV) + 0.5055206E+00 ( 13.756eV) + 0.4962128E+00 ( 13.503eV) + 0.4710073E+00 ( 12.817eV) + 0.4645284E+00 ( 12.641eV) + 0.4638994E+00 ( 12.623eV) + 0.4305164E+00 ( 11.715eV) + 0.4251681E+00 ( 11.570eV) + 0.4187463E+00 ( 11.395eV) + 0.4021445E+00 ( 10.943eV) + 0.3886747E+00 ( 10.576eV) + 0.3607156E+00 ( 9.816eV) + 0.3538561E+00 ( 9.629eV) + 0.3406656E+00 ( 9.270eV) + 0.3266837E+00 ( 8.890eV) + 0.3205266E+00 ( 8.722eV) + 0.3199228E+00 ( 8.706eV) + 0.3158696E+00 ( 8.595eV) + 0.2990667E+00 ( 8.138eV) + 0.2729935E+00 ( 7.429eV) + 0.2341081E+00 ( 6.370eV) + 0.2113422E+00 ( 5.751eV) + 0.2031984E+00 ( 5.529eV) + 0.1848203E+00 ( 5.029eV) + 0.1821015E+00 ( 4.955eV) + 0.1660931E+00 ( 4.520eV) + 0.1528861E+00 ( 4.160eV) + -0.5841997E-01 ( -1.590eV) + -0.9358818E-01 ( -2.547eV) + -0.1142012E+00 ( -3.108eV) + -0.1277303E+00 ( -3.476eV) + -0.1368332E+00 ( -3.723eV) + -0.1426739E+00 ( -3.882eV) + -0.1749506E+00 ( -4.761eV) + -0.2281677E+00 ( -6.209eV) + -0.2523348E+00 ( -6.866eV) + -0.2840628E+00 ( -7.730eV) + -0.3130088E+00 ( -8.517eV) + -0.3991274E+00 ( -10.861eV) + + Total PSPW energy : -0.2085147670E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304751E+01 + main loop : 0.916692E+01 + epilogue : 0.370929E-01 + total : 0.122515E+02 + cputime/step: 0.155372E+00 ( 59 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.737998E-01 0.125084E-02 + dot products : 0.179837E+01 0.304809E-01 + geodesic : 0.161964E+01 0.274515E-01 + ffm_dgemm : 0.295155E+00 0.500263E-02 + fmf_dgemm : 0.122225E+01 0.207161E-01 + m_diagonalize : 0.302532E-01 0.512766E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207889E+00 0.352355E-02 + local pseudopotentials : 0.561953E-03 0.952462E-05 + non-local pseudopotentials : 0.231854E+01 0.392973E-01 + hartree potentials : 0.922370E-02 0.156334E-03 + ion-ion interaction : 0.888966E+00 0.150672E-01 + structure factors : 0.714386E-01 0.121082E-02 + phase factors : 0.660419E-04 0.111936E-05 + masking and packing : 0.263609E+00 0.446795E-02 + queue fft : 0.269675E+01 0.457075E-01 + queue fft (serial) : 0.146940E+01 0.249052E-01 + queue fft (message passing): 0.993311E+00 0.168358E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.877 beta= 97.977 gamma= 88.925 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176446 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203386E+03 -0.29995E-06 0.36686E-04 + 20 -0.2085203392E+03 -0.10022E-07 0.37258E-07 + 30 -0.2085203392E+03 -0.84962E-09 0.55834E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203392E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414369244E+02 ( 0.50299E+00/electron) + hartree energy : 0.4602203040E+02 ( 0.95879E+00/electron) + exc-corr energy : -0.5250400406E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020238161E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474640358E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442026802E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3275905050E+01 ( -0.68248E-01/electron) + V_Coul (planewave) : 0.9204406079E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788581882E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362740290E+00 + + orbital energies: + 0.7050270E+00 ( 19.185eV) + 0.6112650E+00 ( 16.633eV) + 0.5779571E+00 ( 15.727eV) + 0.5627503E+00 ( 15.313eV) + 0.5565158E+00 ( 15.144eV) + 0.5464697E+00 ( 14.870eV) + 0.5419501E+00 ( 14.747eV) + 0.5417225E+00 ( 14.741eV) + 0.5287036E+00 ( 14.387eV) + 0.5146647E+00 ( 14.005eV) + 0.5055173E+00 ( 13.756eV) + 0.4962774E+00 ( 13.505eV) + 0.4708535E+00 ( 12.813eV) + 0.4645532E+00 ( 12.641eV) + 0.4637957E+00 ( 12.621eV) + 0.4304136E+00 ( 11.712eV) + 0.4252841E+00 ( 11.573eV) + 0.4186640E+00 ( 11.393eV) + 0.4019394E+00 ( 10.937eV) + 0.3884111E+00 ( 10.569eV) + 0.3606662E+00 ( 9.814eV) + 0.3535689E+00 ( 9.621eV) + 0.3407455E+00 ( 9.272eV) + 0.3265538E+00 ( 8.886eV) + 0.3205167E+00 ( 8.722eV) + 0.3199351E+00 ( 8.706eV) + 0.3158111E+00 ( 8.594eV) + 0.2990171E+00 ( 8.137eV) + 0.2730213E+00 ( 7.429eV) + 0.2340343E+00 ( 6.368eV) + 0.2113705E+00 ( 5.752eV) + 0.2031646E+00 ( 5.528eV) + 0.1848344E+00 ( 5.030eV) + 0.1820570E+00 ( 4.954eV) + 0.1659655E+00 ( 4.516eV) + 0.1528255E+00 ( 4.159eV) + -0.5843585E-01 ( -1.590eV) + -0.9352819E-01 ( -2.545eV) + -0.1141892E+00 ( -3.107eV) + -0.1276841E+00 ( -3.474eV) + -0.1368448E+00 ( -3.724eV) + -0.1425721E+00 ( -3.880eV) + -0.1749236E+00 ( -4.760eV) + -0.2281395E+00 ( -6.208eV) + -0.2523540E+00 ( -6.867eV) + -0.2840002E+00 ( -7.728eV) + -0.3131698E+00 ( -8.522eV) + -0.3991352E+00 ( -10.861eV) + + Total PSPW energy : -0.2085203392E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304430E+01 + main loop : 0.100141E+02 + epilogue : 0.361800E-01 + total : 0.130946E+02 + cputime/step: 0.158954E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.791106E-01 0.125572E-02 + dot products : 0.193657E+01 0.307393E-01 + geodesic : 0.194079E+01 0.308063E-01 + ffm_dgemm : 0.333915E+00 0.530025E-02 + fmf_dgemm : 0.144931E+01 0.230049E-01 + m_diagonalize : 0.336487E-01 0.534107E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222241E+00 0.352763E-02 + local pseudopotentials : 0.584126E-03 0.927183E-05 + non-local pseudopotentials : 0.249101E+01 0.395398E-01 + hartree potentials : 0.981259E-02 0.155755E-03 + ion-ion interaction : 0.887387E+00 0.140855E-01 + structure factors : 0.722604E-01 0.114699E-02 + phase factors : 0.720024E-04 0.114290E-05 + masking and packing : 0.288969E+00 0.458681E-02 + queue fft : 0.294094E+01 0.466817E-01 + queue fft (serial) : 0.160160E+01 0.254223E-01 + queue fft (message passing): 0.109507E+01 0.173820E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.896 beta= 97.975 gamma= 88.928 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64173232 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085202222E+03 -0.12546E-06 0.27927E-04 + 20 -0.2085202224E+03 -0.22529E-08 0.74748E-08 + 30 -0.2085202225E+03 -0.99081E-09 0.25584E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085202225E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414105707E+02 ( 0.50294E+00/electron) + hartree energy : 0.4602167195E+02 ( 0.95878E+00/electron) + exc-corr energy : -0.5250405429E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020214328E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474638561E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442045986E+03 ( -0.30043E+01/electron) + V_nl (planewave) : -0.3275664763E+01 ( -0.68243E-01/electron) + V_Coul (planewave) : 0.9204334390E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788587952E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362917008E+00 + + orbital energies: + 0.7051461E+00 ( 19.188eV) + 0.6113156E+00 ( 16.635eV) + 0.5778288E+00 ( 15.724eV) + 0.5627599E+00 ( 15.314eV) + 0.5564938E+00 ( 15.143eV) + 0.5465185E+00 ( 14.872eV) + 0.5418511E+00 ( 14.745eV) + 0.5416490E+00 ( 14.739eV) + 0.5286333E+00 ( 14.385eV) + 0.5145294E+00 ( 14.001eV) + 0.5054883E+00 ( 13.755eV) + 0.4963404E+00 ( 13.506eV) + 0.4707995E+00 ( 12.811eV) + 0.4645375E+00 ( 12.641eV) + 0.4637216E+00 ( 12.619eV) + 0.4302959E+00 ( 11.709eV) + 0.4252972E+00 ( 11.573eV) + 0.4186875E+00 ( 11.393eV) + 0.4019280E+00 ( 10.937eV) + 0.3883087E+00 ( 10.567eV) + 0.3606929E+00 ( 9.815eV) + 0.3535751E+00 ( 9.621eV) + 0.3408017E+00 ( 9.274eV) + 0.3264927E+00 ( 8.884eV) + 0.3205434E+00 ( 8.722eV) + 0.3199294E+00 ( 8.706eV) + 0.3157579E+00 ( 8.592eV) + 0.2989961E+00 ( 8.136eV) + 0.2730350E+00 ( 7.430eV) + 0.2339691E+00 ( 6.367eV) + 0.2114027E+00 ( 5.753eV) + 0.2031205E+00 ( 5.527eV) + 0.1848549E+00 ( 5.030eV) + 0.1820180E+00 ( 4.953eV) + 0.1659089E+00 ( 4.515eV) + 0.1527150E+00 ( 4.156eV) + -0.5853695E-01 ( -1.593eV) + -0.9354890E-01 ( -2.546eV) + -0.1142271E+00 ( -3.108eV) + -0.1276549E+00 ( -3.474eV) + -0.1369053E+00 ( -3.725eV) + -0.1425123E+00 ( -3.878eV) + -0.1749653E+00 ( -4.761eV) + -0.2281518E+00 ( -6.208eV) + -0.2523892E+00 ( -6.868eV) + -0.2839834E+00 ( -7.728eV) + -0.3133613E+00 ( -8.527eV) + -0.3991784E+00 ( -10.862eV) + + Total PSPW energy : -0.2085202225E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304858E+01 + main loop : 0.853667E+01 + epilogue : 0.372441E-01 + total : 0.116225E+02 + cputime/step: 0.161069E+00 ( 53 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.667470E-01 0.125938E-02 + dot products : 0.162781E+01 0.307134E-01 + geodesic : 0.155073E+01 0.292591E-01 + ffm_dgemm : 0.261898E+00 0.494147E-02 + fmf_dgemm : 0.116060E+01 0.218981E-01 + m_diagonalize : 0.266347E-01 0.502541E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186987E+00 0.352805E-02 + local pseudopotentials : 0.559092E-03 0.105489E-04 + non-local pseudopotentials : 0.217438E+01 0.410260E-01 + hartree potentials : 0.823641E-02 0.155404E-03 + ion-ion interaction : 0.887039E+00 0.167366E-01 + structure factors : 0.677252E-01 0.127783E-02 + phase factors : 0.619888E-04 0.116960E-05 + masking and packing : 0.236414E+00 0.446064E-02 + queue fft : 0.244043E+01 0.460459E-01 + queue fft (serial) : 0.132682E+01 0.250343E-01 + queue fft (message passing): 0.906943E+00 0.171121E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:49 2011 <<< +warning: line search wanted E= -208.516817 found E= -208.514977 Flipped sign to alpha=-0.01 + + -------- + Step 96 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98098434 5.48639433 3.02977047 + 2 Si 14.0000 4.37244259 6.30580469 6.59328988 + 3 Si 14.0000 1.97152666 10.00669246 3.34335205 + 4 Si 14.0000 3.38190028 1.78550655 6.27970830 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25825680 9.14288765 8.75495749 + 7 Mg 12.0000 4.09517013 2.64931136 0.86810287 + 8 O 8.0000 0.10148593 8.30621555 1.66087645 + 9 O 8.0000 5.25194100 3.48598347 7.96218390 + 10 O 8.0000 3.45231597 7.26181055 3.48621279 + 11 O 8.0000 1.90111096 4.53038846 6.13684756 + 12 O 8.0000 0.59970180 5.81920432 9.55132994 + 13 O 8.0000 4.75372513 5.97299470 0.07173042 + 14 O 8.0000 1.27168772 2.10828408 2.34001256 + 15 O 8.0000 4.08173921 9.68391494 7.28304779 + 16 O 8.0000 4.60431228 11.31546128 3.58541515 + 17 O 8.0000 0.74911465 0.47673773 6.03764521 + 18 O 8.0000 0.14080904 7.69497655 5.65079619 + 19 O 8.0000 5.21261789 4.09722247 3.97226416 + 20 H 1.0000 5.61251801 9.21636435 4.87036799 + 21 H 1.0000 -0.25909107 2.57583466 4.75269236 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.877 beta= 97.977 gamma= 88.925 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.877 beta= 97.977 gamma= 88.925 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176446 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203390E+03 -0.12593E-06 0.27932E-04 + 20 -0.2085203392E+03 -0.18926E-08 0.73450E-08 + 30 -0.2085203392E+03 -0.87033E-09 0.21191E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203392E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414366812E+02 ( 0.50299E+00/electron) + hartree energy : 0.4602200595E+02 ( 0.95879E+00/electron) + exc-corr energy : -0.5250400415E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020238161E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474640591E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442026354E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3275948700E+01 ( -0.68249E-01/electron) + V_Coul (planewave) : 0.9204401190E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788581878E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362742198E+00 + + orbital energies: + 0.7050289E+00 ( 19.185eV) + 0.6112652E+00 ( 16.634eV) + 0.5779569E+00 ( 15.727eV) + 0.5627504E+00 ( 15.313eV) + 0.5565159E+00 ( 15.144eV) + 0.5464700E+00 ( 14.870eV) + 0.5419495E+00 ( 14.747eV) + 0.5417222E+00 ( 14.741eV) + 0.5287027E+00 ( 14.387eV) + 0.5146648E+00 ( 14.005eV) + 0.5055167E+00 ( 13.756eV) + 0.4962774E+00 ( 13.505eV) + 0.4708535E+00 ( 12.813eV) + 0.4645529E+00 ( 12.641eV) + 0.4637954E+00 ( 12.621eV) + 0.4304134E+00 ( 11.712eV) + 0.4252839E+00 ( 11.573eV) + 0.4186637E+00 ( 11.393eV) + 0.4019392E+00 ( 10.937eV) + 0.3884103E+00 ( 10.569eV) + 0.3606660E+00 ( 9.814eV) + 0.3535687E+00 ( 9.621eV) + 0.3407453E+00 ( 9.272eV) + 0.3265537E+00 ( 8.886eV) + 0.3205162E+00 ( 8.722eV) + 0.3199350E+00 ( 8.706eV) + 0.3158107E+00 ( 8.594eV) + 0.2990167E+00 ( 8.137eV) + 0.2730213E+00 ( 7.429eV) + 0.2340344E+00 ( 6.368eV) + 0.2113702E+00 ( 5.752eV) + 0.2031641E+00 ( 5.528eV) + 0.1848346E+00 ( 5.030eV) + 0.1820567E+00 ( 4.954eV) + 0.1659647E+00 ( 4.516eV) + 0.1528241E+00 ( 4.159eV) + -0.5843752E-01 ( -1.590eV) + -0.9352820E-01 ( -2.545eV) + -0.1141896E+00 ( -3.107eV) + -0.1276840E+00 ( -3.474eV) + -0.1368451E+00 ( -3.724eV) + -0.1425721E+00 ( -3.880eV) + -0.1749238E+00 ( -4.760eV) + -0.2281397E+00 ( -6.208eV) + -0.2523541E+00 ( -6.867eV) + -0.2840004E+00 ( -7.728eV) + -0.3131712E+00 ( -8.522eV) + -0.3991358E+00 ( -10.861eV) + + Total PSPW energy : -0.2085203392E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00262 0.00195 0.00554 ) + 2 Si ( 0.00262 -0.00195 -0.00554 ) + 3 Si ( 0.00239 -0.00512 -0.00080 ) + 4 Si ( -0.00239 0.00512 0.00080 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00347 -0.00229 -0.00168 ) + 7 Mg ( 0.00347 0.00229 0.00168 ) + 8 O ( -0.00047 0.00365 -0.00626 ) + 9 O ( 0.00047 -0.00365 0.00626 ) + 10 O ( 0.00492 0.00330 -0.00807 ) + 11 O ( -0.00492 -0.00330 0.00807 ) + 12 O ( -0.00242 -0.00332 -0.00277 ) + 13 O ( 0.00242 0.00332 0.00277 ) + 14 O ( -0.00257 0.00088 0.00019 ) + 15 O ( 0.00257 -0.00088 -0.00019 ) + 16 O ( -0.00176 -0.00726 0.00216 ) + 17 O ( 0.00176 0.00726 -0.00216 ) + 18 O ( -0.00421 -0.00037 -0.00943 ) + 19 O ( 0.00421 0.00037 0.00943 ) + 20 H ( -0.00187 0.00192 0.00071 ) + 21 H ( 0.00187 -0.00192 -0.00071 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.301256E-01 + |F|/nion = 0.143455E-02 + max|Fatom|= 0.103298E-01 ( 0.531eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00496 -0.00697 0.00922 ) + ( -0.01381 0.00512 -0.01627 ) + ( 0.01344 -0.01451 0.00115 ) + =================================================== + |S| = 0.32131E-01 + pressure = 0.436E-03 au + = 0.128E+00 Mbar + = 0.128E+02 GPa + = 0.127E+06 atm + + + dE/da = -0.00522 + dE/db = 0.00512 + dE/dc = -0.00133 + dE/dalpha = 0.16066 + dE/dbeta = -0.09060 + dE/dgamma = 0.09900 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304215E+01 + main loop : 0.131474E+02 + epilogue : 0.375960E-01 + total : 0.162272E+02 + cputime/step: 0.252835E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.923860E-01 0.177665E-02 + dot products : 0.184286E+01 0.354397E-01 + geodesic : 0.141108E+01 0.271362E-01 + ffm_dgemm : 0.264108E+00 0.507900E-02 + fmf_dgemm : 0.117784E+01 0.226508E-01 + m_diagonalize : 0.266695E-01 0.512875E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183352E+00 0.352601E-02 + local pseudopotentials : 0.432301E-02 0.831347E-04 + non-local pseudopotentials : 0.260486E+01 0.500934E-01 + hartree potentials : 0.859141E-02 0.165219E-03 + ion-ion interaction : 0.183698E+01 0.353264E-01 + structure factors : 0.841053E-01 0.161741E-02 + phase factors : 0.691414E-04 0.132964E-05 + masking and packing : 0.253569E+00 0.487633E-02 + queue fft : 0.245834E+01 0.472758E-01 + queue fft (serial) : 0.130533E+01 0.251026E-01 + queue fft (message passing): 0.939666E+00 0.180705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:05 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 96 -208.52033925 -3.7D-03 0.16066 0.04286 0.00003 0.00017 6829.7 + ok ok + + Forcing step in negative mode 1 eval=-1.4D+03 grad= 4.4D-02 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.3D+01 grad= 1.6D-01 step=-1.3D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969962241873 47.99999999999999 3.0037758126866265E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.725 0.140 0.000 > + a2=< 0.000 10.957 0.000 > + a3=< -1.385 0.812 9.612 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.012 0.573 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.957 c= 9.745 + alpha= 85.223 beta= 98.067 gamma= 88.808 + omega= 708.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64314871 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085063573E+03 -0.21840E-03 0.35219E-01 + 20 -0.2085067387E+03 -0.24799E-05 0.90589E-05 + 30 -0.2085067439E+03 -0.70103E-07 0.17711E-06 + 40 -0.2085067440E+03 -0.26509E-08 0.58691E-08 + 50 -0.2085067440E+03 -0.80625E-09 0.73627E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085067440E+03 ( -0.99289E+01/ion) + total orbital energy: 0.2420981569E+02 ( 0.50437E+00/electron) + hartree energy : 0.4571388805E+02 ( 0.95237E+00/electron) + exc-corr energy : -0.5250456554E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2023830314E+03 ( -0.96373E+01/ion) + + kinetic (planewave) : 0.1474353545E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1435152106E+03 ( -0.29899E+01/electron) + V_nl (planewave) : -0.3253178975E+01 ( -0.67775E-01/electron) + V_Coul (planewave) : 0.9142777611E+02 ( 0.19047E+01/electron) + V_xc. (planewave) : -0.6788492530E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8357936889E+00 + + orbital energies: + 0.7084659E+00 ( 19.278eV) + 0.6099118E+00 ( 16.597eV) + 0.5758513E+00 ( 15.670eV) + 0.5625459E+00 ( 15.308eV) + 0.5587456E+00 ( 15.204eV) + 0.5456697E+00 ( 14.849eV) + 0.5442392E+00 ( 14.810eV) + 0.5442045E+00 ( 14.809eV) + 0.5304695E+00 ( 14.435eV) + 0.5134918E+00 ( 13.973eV) + 0.5074833E+00 ( 13.809eV) + 0.4964171E+00 ( 13.508eV) + 0.4699214E+00 ( 12.787eV) + 0.4660446E+00 ( 12.682eV) + 0.4645214E+00 ( 12.640eV) + 0.4304715E+00 ( 11.714eV) + 0.4251022E+00 ( 11.568eV) + 0.4244110E+00 ( 11.549eV) + 0.4014534E+00 ( 10.924eV) + 0.3899870E+00 ( 10.612eV) + 0.3635225E+00 ( 9.892eV) + 0.3547480E+00 ( 9.653eV) + 0.3404654E+00 ( 9.265eV) + 0.3287471E+00 ( 8.946eV) + 0.3208342E+00 ( 8.730eV) + 0.3198904E+00 ( 8.705eV) + 0.3153817E+00 ( 8.582eV) + 0.2991086E+00 ( 8.139eV) + 0.2740210E+00 ( 7.457eV) + 0.2351430E+00 ( 6.399eV) + 0.2089121E+00 ( 5.685eV) + 0.2031504E+00 ( 5.528eV) + 0.1837632E+00 ( 5.000eV) + 0.1820189E+00 ( 4.953eV) + 0.1666968E+00 ( 4.536eV) + 0.1540004E+00 ( 4.191eV) + -0.5755017E-01 ( -1.566eV) + -0.9032403E-01 ( -2.458eV) + -0.1141065E+00 ( -3.105eV) + -0.1269886E+00 ( -3.456eV) + -0.1369182E+00 ( -3.726eV) + -0.1440844E+00 ( -3.921eV) + -0.1735663E+00 ( -4.723eV) + -0.2267931E+00 ( -6.171eV) + -0.2530756E+00 ( -6.887eV) + -0.2828302E+00 ( -7.696eV) + -0.3098365E+00 ( -8.431eV) + -0.3988303E+00 ( -10.853eV) + + Total PSPW energy : -0.2085067440E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305964E+01 + main loop : 0.159218E+02 + epilogue : 0.380681E-01 + total : 0.190195E+02 + cputime/step: 0.157641E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.125334E+00 0.124093E-02 + dot products : 0.320946E+01 0.317768E-01 + geodesic : 0.287982E+01 0.285130E-01 + ffm_dgemm : 0.520841E+00 0.515685E-02 + fmf_dgemm : 0.216272E+01 0.214130E-01 + m_diagonalize : 0.524585E-01 0.519391E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.356572E+00 0.353041E-02 + local pseudopotentials : 0.586987E-03 0.581175E-05 + non-local pseudopotentials : 0.408169E+01 0.404127E-01 + hartree potentials : 0.158069E-01 0.156504E-03 + ion-ion interaction : 0.147878E+01 0.146414E-01 + structure factors : 0.121849E+00 0.120642E-02 + phase factors : 0.689030E-04 0.682208E-06 + masking and packing : 0.448432E+00 0.443992E-02 + queue fft : 0.468442E+01 0.463804E-01 + queue fft (serial) : 0.252640E+01 0.250139E-01 + queue fft (message passing): 0.174914E+01 0.173182E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:24 2011 <<< + Line search: + step= 0.90 grad=-5.5D-03 hess= 2.3D-02 energy= -208.506744 mode=bracket + new step= 0.12 predicted energy= -208.520668 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978683655995 48.00000000000002 2.1316344005128940E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.128 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.368 0.715 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.964 c= 9.745 + alpha= 85.790 beta= 97.989 gamma= 88.909 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64194474 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147318E+03 -0.16685E-03 0.26495E-01 + 20 -0.2085150252E+03 -0.19692E-05 0.71548E-05 + 30 -0.2085150294E+03 -0.57654E-07 0.14420E-06 + 40 -0.2085150295E+03 -0.20738E-08 0.41768E-08 + 50 -0.2085150295E+03 -0.72100E-09 0.38662E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085150295E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415290282E+02 ( 0.50319E+00/electron) + hartree energy : 0.4597649040E+02 ( 0.95784E+00/electron) + exc-corr energy : -0.5250310613E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020727620E+03 ( -0.96225E+01/ion) + + kinetic (planewave) : 0.1474468737E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1440979020E+03 ( -0.30020E+01/electron) + V_nl (planewave) : -0.3264623518E+01 ( -0.68013E-01/electron) + V_Coul (planewave) : 0.9195298080E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6788442622E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361925065E+00 + + orbital energies: + 0.7054671E+00 ( 19.197eV) + 0.6110592E+00 ( 16.628eV) + 0.5776428E+00 ( 15.719eV) + 0.5625391E+00 ( 15.308eV) + 0.5565383E+00 ( 15.144eV) + 0.5463403E+00 ( 14.867eV) + 0.5423749E+00 ( 14.759eV) + 0.5423676E+00 ( 14.759eV) + 0.5289814E+00 ( 14.394eV) + 0.5144694E+00 ( 14.000eV) + 0.5057940E+00 ( 13.763eV) + 0.4964016E+00 ( 13.508eV) + 0.4708039E+00 ( 12.811eV) + 0.4645778E+00 ( 12.642eV) + 0.4640924E+00 ( 12.629eV) + 0.4303930E+00 ( 11.712eV) + 0.4251109E+00 ( 11.568eV) + 0.4194590E+00 ( 11.414eV) + 0.4020287E+00 ( 10.940eV) + 0.3887792E+00 ( 10.579eV) + 0.3610673E+00 ( 9.825eV) + 0.3538938E+00 ( 9.630eV) + 0.3407197E+00 ( 9.272eV) + 0.3268878E+00 ( 8.895eV) + 0.3205337E+00 ( 8.722eV) + 0.3199245E+00 ( 8.706eV) + 0.3158037E+00 ( 8.594eV) + 0.2991096E+00 ( 8.139eV) + 0.2731155E+00 ( 7.432eV) + 0.2341800E+00 ( 6.372eV) + 0.2110663E+00 ( 5.743eV) + 0.2031206E+00 ( 5.527eV) + 0.1846975E+00 ( 5.026eV) + 0.1820886E+00 ( 4.955eV) + 0.1660958E+00 ( 4.520eV) + 0.1529552E+00 ( 4.162eV) + -0.5840282E-01 ( -1.589eV) + -0.9317496E-01 ( -2.535eV) + -0.1142257E+00 ( -3.108eV) + -0.1275631E+00 ( -3.471eV) + -0.1368876E+00 ( -3.725eV) + -0.1428056E+00 ( -3.886eV) + -0.1747970E+00 ( -4.757eV) + -0.2279818E+00 ( -6.204eV) + -0.2524451E+00 ( -6.869eV) + -0.2838798E+00 ( -7.725eV) + -0.3127547E+00 ( -8.511eV) + -0.3991101E+00 ( -10.860eV) + + Total PSPW energy : -0.2085150295E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306267E+01 + main loop : 0.157790E+02 + epilogue : 0.375340E-01 + total : 0.188792E+02 + cputime/step: 0.157790E+00 ( 100 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.123632E+00 0.123632E-02 + dot products : 0.321040E+01 0.321040E-01 + geodesic : 0.285030E+01 0.285030E-01 + ffm_dgemm : 0.508360E+00 0.508360E-02 + fmf_dgemm : 0.212284E+01 0.212284E-01 + m_diagonalize : 0.515685E-01 0.515685E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352356E+00 0.352356E-02 + local pseudopotentials : 0.562906E-03 0.562906E-05 + non-local pseudopotentials : 0.408253E+01 0.408253E-01 + hartree potentials : 0.156190E-01 0.156190E-03 + ion-ion interaction : 0.147853E+01 0.147853E-01 + structure factors : 0.121552E+00 0.121552E-02 + phase factors : 0.610352E-04 0.610352E-06 + masking and packing : 0.436631E+00 0.436631E-02 + queue fft : 0.460596E+01 0.460596E-01 + queue fft (serial) : 0.249143E+01 0.249143E-01 + queue fft (message passing): 0.171108E+01 0.171108E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.704 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.856 beta= 97.980 gamma= 88.921 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64180941 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147313E+03 -0.20250E-05 0.35269E-03 + 20 -0.2085147348E+03 -0.24362E-07 0.80770E-07 + 30 -0.2085147349E+03 -0.95500E-09 0.15688E-08 + 40 -0.2085147349E+03 -0.61890E-09 0.38288E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147349E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414677279E+02 ( 0.50306E+00/electron) + hartree energy : 0.4600682040E+02 ( 0.95848E+00/electron) + exc-corr energy : -0.5250288326E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020360835E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474470606E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441647091E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3264940017E+01 ( -0.68020E-01/electron) + V_Coul (planewave) : 0.9201364081E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6788427950E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362342884E+00 + + orbital energies: + 0.7051248E+00 ( 19.188eV) + 0.6111745E+00 ( 16.631eV) + 0.5778646E+00 ( 15.725eV) + 0.5626052E+00 ( 15.309eV) + 0.5564903E+00 ( 15.143eV) + 0.5464707E+00 ( 14.870eV) + 0.5422357E+00 ( 14.755eV) + 0.5420898E+00 ( 14.751eV) + 0.5287472E+00 ( 14.388eV) + 0.5145690E+00 ( 14.002eV) + 0.5055651E+00 ( 13.757eV) + 0.4963083E+00 ( 13.505eV) + 0.4709137E+00 ( 12.814eV) + 0.4645301E+00 ( 12.641eV) + 0.4638918E+00 ( 12.623eV) + 0.4303968E+00 ( 11.712eV) + 0.4251623E+00 ( 11.569eV) + 0.4189429E+00 ( 11.400eV) + 0.4021061E+00 ( 10.942eV) + 0.3886247E+00 ( 10.575eV) + 0.3608243E+00 ( 9.819eV) + 0.3538695E+00 ( 9.629eV) + 0.3407205E+00 ( 9.272eV) + 0.3266893E+00 ( 8.890eV) + 0.3205477E+00 ( 8.723eV) + 0.3199194E+00 ( 8.706eV) + 0.3158143E+00 ( 8.594eV) + 0.2990615E+00 ( 8.138eV) + 0.2730347E+00 ( 7.430eV) + 0.2340774E+00 ( 6.370eV) + 0.2112962E+00 ( 5.750eV) + 0.2031442E+00 ( 5.528eV) + 0.1848054E+00 ( 5.029eV) + 0.1820690E+00 ( 4.954eV) + 0.1660507E+00 ( 4.519eV) + 0.1528177E+00 ( 4.158eV) + -0.5849509E-01 ( -1.592eV) + -0.9350107E-01 ( -2.544eV) + -0.1142371E+00 ( -3.109eV) + -0.1276655E+00 ( -3.474eV) + -0.1368927E+00 ( -3.725eV) + -0.1426620E+00 ( -3.882eV) + -0.1749438E+00 ( -4.761eV) + -0.2281305E+00 ( -6.208eV) + -0.2523887E+00 ( -6.868eV) + -0.2840046E+00 ( -7.728eV) + -0.3130918E+00 ( -8.520eV) + -0.3991562E+00 ( -10.862eV) + + Total PSPW energy : -0.2085147349E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304502E+01 + main loop : 0.111973E+02 + epilogue : 0.373411E-01 + total : 0.142797E+02 + cputime/step: 0.153388E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.902815E-01 0.123673E-02 + dot products : 0.214322E+01 0.293591E-01 + geodesic : 0.190434E+01 0.260869E-01 + ffm_dgemm : 0.365698E+00 0.500956E-02 + fmf_dgemm : 0.150523E+01 0.206196E-01 + m_diagonalize : 0.370250E-01 0.507191E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257381E+00 0.352577E-02 + local pseudopotentials : 0.577211E-03 0.790701E-05 + non-local pseudopotentials : 0.278986E+01 0.382173E-01 + hartree potentials : 0.108628E-01 0.148806E-03 + ion-ion interaction : 0.118294E+01 0.162047E-01 + structure factors : 0.907078E-01 0.124257E-02 + phase factors : 0.600815E-04 0.823034E-06 + masking and packing : 0.321903E+00 0.440963E-02 + queue fft : 0.333770E+01 0.457220E-01 + queue fft (serial) : 0.182902E+01 0.250551E-01 + queue fft (message passing): 0.122304E+01 0.167539E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.899 beta= 97.974 gamma= 88.929 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171958 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217961E+03 -0.12292E-05 0.16062E-03 + 20 -0.2085217982E+03 -0.13527E-07 0.39841E-07 + 30 -0.2085217982E+03 -0.96463E-09 0.50920E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217982E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414157268E+02 ( 0.50295E+00/electron) + hartree energy : 0.4603380797E+02 ( 0.95904E+00/electron) + exc-corr energy : -0.5250431546E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020115280E+03 ( -0.96196E+01/ion) + + kinetic (planewave) : 0.1474697047E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442296427E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3279824714E+01 ( -0.68330E-01/electron) + V_Coul (planewave) : 0.9206761595E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788628054E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362946970E+00 + + orbital energies: + 0.7049171E+00 ( 19.182eV) + 0.6113175E+00 ( 16.635eV) + 0.5780268E+00 ( 15.729eV) + 0.5627793E+00 ( 15.314eV) + 0.5565210E+00 ( 15.144eV) + 0.5464734E+00 ( 14.870eV) + 0.5419188E+00 ( 14.746eV) + 0.5416473E+00 ( 14.739eV) + 0.5286433E+00 ( 14.385eV) + 0.5146638E+00 ( 14.005eV) + 0.5054571E+00 ( 13.754eV) + 0.4962489E+00 ( 13.504eV) + 0.4707622E+00 ( 12.810eV) + 0.4645250E+00 ( 12.640eV) + 0.4637377E+00 ( 12.619eV) + 0.4304266E+00 ( 11.713eV) + 0.4252925E+00 ( 11.573eV) + 0.4184741E+00 ( 11.387eV) + 0.4019390E+00 ( 10.937eV) + 0.3883394E+00 ( 10.567eV) + 0.3606012E+00 ( 9.813eV) + 0.3535744E+00 ( 9.621eV) + 0.3407512E+00 ( 9.272eV) + 0.3265021E+00 ( 8.885eV) + 0.3204817E+00 ( 8.721eV) + 0.3199393E+00 ( 8.706eV) + 0.3157994E+00 ( 8.593eV) + 0.2990119E+00 ( 8.137eV) + 0.2730030E+00 ( 7.429eV) + 0.2340042E+00 ( 6.368eV) + 0.2114311E+00 ( 5.753eV) + 0.2031811E+00 ( 5.529eV) + 0.1848320E+00 ( 5.030eV) + 0.1820578E+00 ( 4.954eV) + 0.1659254E+00 ( 4.515eV) + 0.1527444E+00 ( 4.156eV) + -0.5845047E-01 ( -1.591eV) + -0.9361660E-01 ( -2.547eV) + -0.1141704E+00 ( -3.107eV) + -0.1277008E+00 ( -3.475eV) + -0.1368289E+00 ( -3.723eV) + -0.1425057E+00 ( -3.878eV) + -0.1749604E+00 ( -4.761eV) + -0.2281745E+00 ( -6.209eV) + -0.2523190E+00 ( -6.866eV) + -0.2840338E+00 ( -7.729eV) + -0.3132645E+00 ( -8.524eV) + -0.3991397E+00 ( -10.861eV) + + Total PSPW energy : -0.2085217982E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305004E+01 + main loop : 0.988334E+01 + epilogue : 0.373750E-01 + total : 0.129708E+02 + cputime/step: 0.162022E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.768116E-01 0.125921E-02 + dot products : 0.197028E+01 0.322996E-01 + geodesic : 0.182138E+01 0.298587E-01 + ffm_dgemm : 0.322748E+00 0.529095E-02 + fmf_dgemm : 0.139192E+01 0.228183E-01 + m_diagonalize : 0.330529E-01 0.541851E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215380E+00 0.353083E-02 + local pseudopotentials : 0.571966E-03 0.937649E-05 + non-local pseudopotentials : 0.254804E+01 0.417711E-01 + hartree potentials : 0.985169E-02 0.161503E-03 + ion-ion interaction : 0.886957E+00 0.145403E-01 + structure factors : 0.743036E-01 0.121809E-02 + phase factors : 0.712872E-04 0.116864E-05 + masking and packing : 0.277570E+00 0.455032E-02 + queue fft : 0.286540E+01 0.469738E-01 + queue fft (serial) : 0.152486E+01 0.249977E-01 + queue fft (message passing): 0.109267E+01 0.179126E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:03:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.943 beta= 97.968 gamma= 88.937 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64163008 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214219E+03 -0.90493E-06 0.15706E-03 + 20 -0.2085214235E+03 -0.10990E-07 0.36237E-07 + 30 -0.2085214235E+03 -0.86720E-09 0.55551E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214235E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413758067E+02 ( 0.50287E+00/electron) + hartree energy : 0.4605412794E+02 ( 0.95946E+00/electron) + exc-corr energy : -0.5250417036E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019868903E+03 ( -0.96184E+01/ion) + + kinetic (planewave) : 0.1474697572E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442743625E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3279885462E+01 ( -0.68331E-01/electron) + V_Coul (planewave) : 0.9210825588E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6788618444E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363218254E+00 + + orbital energies: + 0.7046876E+00 ( 19.176eV) + 0.6113974E+00 ( 16.637eV) + 0.5781795E+00 ( 15.733eV) + 0.5628295E+00 ( 15.315eV) + 0.5564981E+00 ( 15.143eV) + 0.5465567E+00 ( 14.873eV) + 0.5418349E+00 ( 14.744eV) + 0.5414682E+00 ( 14.734eV) + 0.5284849E+00 ( 14.381eV) + 0.5147306E+00 ( 14.007eV) + 0.5053049E+00 ( 13.750eV) + 0.4961802E+00 ( 13.502eV) + 0.4708469E+00 ( 12.812eV) + 0.4644843E+00 ( 12.639eV) + 0.4636116E+00 ( 12.616eV) + 0.4304288E+00 ( 11.713eV) + 0.4253277E+00 ( 11.574eV) + 0.4181312E+00 ( 11.378eV) + 0.4019941E+00 ( 10.939eV) + 0.3882369E+00 ( 10.565eV) + 0.3604451E+00 ( 9.808eV) + 0.3535617E+00 ( 9.621eV) + 0.3407504E+00 ( 9.272eV) + 0.3263712E+00 ( 8.881eV) + 0.3204964E+00 ( 8.721eV) + 0.3199354E+00 ( 8.706eV) + 0.3157997E+00 ( 8.593eV) + 0.2989797E+00 ( 8.136eV) + 0.2729500E+00 ( 7.427eV) + 0.2339368E+00 ( 6.366eV) + 0.2115848E+00 ( 5.758eV) + 0.2032026E+00 ( 5.529eV) + 0.1849042E+00 ( 5.032eV) + 0.1820433E+00 ( 4.954eV) + 0.1658992E+00 ( 4.514eV) + 0.1526512E+00 ( 4.154eV) + -0.5851315E-01 ( -1.592eV) + -0.9383327E-01 ( -2.553eV) + -0.1141745E+00 ( -3.107eV) + -0.1277745E+00 ( -3.477eV) + -0.1368326E+00 ( -3.723eV) + -0.1424103E+00 ( -3.875eV) + -0.1750597E+00 ( -4.764eV) + -0.2282749E+00 ( -6.212eV) + -0.2522823E+00 ( -6.865eV) + -0.2841177E+00 ( -7.731eV) + -0.3134899E+00 ( -8.531eV) + -0.3991725E+00 ( -10.862eV) + + Total PSPW energy : -0.2085214235E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304685E+01 + main loop : 0.101950E+02 + epilogue : 0.367341E-01 + total : 0.132786E+02 + cputime/step: 0.161825E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.788043E-01 0.125086E-02 + dot products : 0.213831E+01 0.339415E-01 + geodesic : 0.188878E+01 0.299806E-01 + ffm_dgemm : 0.323256E+00 0.513104E-02 + fmf_dgemm : 0.138748E+01 0.220235E-01 + m_diagonalize : 0.325706E-01 0.516994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221877E+00 0.352185E-02 + local pseudopotentials : 0.610113E-03 0.968434E-05 + non-local pseudopotentials : 0.271837E+01 0.431487E-01 + hartree potentials : 0.986719E-02 0.156622E-03 + ion-ion interaction : 0.887095E+00 0.140809E-01 + structure factors : 0.757599E-01 0.120254E-02 + phase factors : 0.648499E-04 0.102936E-05 + masking and packing : 0.282526E+00 0.448455E-02 + queue fft : 0.292628E+01 0.464489E-01 + queue fft (serial) : 0.157284E+01 0.249658E-01 + queue fft (message passing): 0.110442E+01 0.175305E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:23 2011 <<< +warning: line search wanted E= -208.520668 found E= -208.515030 Flipped sign to alpha=-0.03 -------- Step 97 @@ -124309,44 +137928,44 @@ warning: line search wanted E= -208.516307 found E= -208.506388 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98332181 5.50969565 3.05281700 - 2 Si 14.0000 4.37274760 6.30792751 6.56852655 - 3 Si 14.0000 1.97670111 10.00278861 3.33546272 - 4 Si 14.0000 3.37936831 1.81483455 6.28588083 + 1 Si 14.0000 0.98160277 5.48527372 3.02920984 + 2 Si 14.0000 4.37225599 6.30305658 6.59420652 + 3 Si 14.0000 1.97140655 10.00621936 3.34353170 + 4 Si 14.0000 3.38245222 1.78211093 6.27988466 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.24271770 9.15440879 8.73821284 - 7 Mg 12.0000 4.11335171 2.66321437 0.88313070 - 8 O 8.0000 0.10948944 8.29920842 1.64470881 - 9 O 8.0000 5.24657997 3.51841474 7.97663473 - 10 O 8.0000 3.49142595 7.26500834 3.45127458 - 11 O 8.0000 1.86464346 4.55261482 6.17006897 - 12 O 8.0000 0.59523582 5.83553548 9.56222771 - 13 O 8.0000 4.76083360 5.98208768 0.05911584 - 14 O 8.0000 1.26987029 2.11023474 2.34192413 - 15 O 8.0000 4.08619912 9.70738842 7.27941942 - 16 O 8.0000 4.60662682 11.32312181 3.58104251 - 17 O 8.0000 0.74944260 0.49450135 6.04030104 - 18 O 8.0000 0.12899236 7.71232971 5.62007811 - 19 O 8.0000 5.22707705 4.10529345 4.00126544 - 20 H 1.0000 5.57142171 9.27763608 4.86040034 - 21 H 1.0000 -0.21535229 2.53998708 4.76094320 + 6 Mg 12.0000 1.25900165 9.13988307 8.75549940 + 7 Mg 12.0000 4.09485711 2.64844723 0.86791695 + 8 O 8.0000 0.10165595 8.30498050 1.66200981 + 9 O 8.0000 5.25220281 3.48334979 7.96140655 + 10 O 8.0000 3.45168585 7.26122380 3.48711705 + 11 O 8.0000 1.90217291 4.52710650 6.13629930 + 12 O 8.0000 0.60074821 5.81509837 9.55203342 + 13 O 8.0000 4.75311055 5.97323192 0.07138294 + 14 O 8.0000 1.27192059 2.10786955 2.33984413 + 15 O 8.0000 4.08193817 9.68046074 7.28357222 + 16 O 8.0000 4.60440143 11.31479925 3.58579183 + 17 O 8.0000 0.74945734 0.47353104 6.03762453 + 18 O 8.0000 0.14137944 7.69274514 5.65172671 + 19 O 8.0000 5.21247933 4.09558515 3.97168965 + 20 H 1.0000 5.61296960 9.21285186 4.87078405 + 21 H 1.0000 -0.25911083 2.57547843 4.75263230 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.727 9.621 > - a= 6.721 b= 10.964 c= 9.745 - alpha= 85.722 beta= 97.963 gamma= 88.922 - omega= 708.9 + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.697 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.899 beta= 97.974 gamma= 88.929 + omega= 709.0 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -124386,7 +138005,7 @@ warning: line search wanted E= -208.516307 found E= -208.506388 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:03:23 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -124471,20 +138090,20 @@ warning: line search wanted E= -208.516307 found E= -208.506388 Giving up se supercell: cell_name: cell_default - lattice: a1=< 6.720 0.126 0.000 > - a2=< 0.000 10.964 0.000 > - a3=< -1.364 0.727 9.621 > + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.697 9.623 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.964 c= 9.745 - alpha= 85.722 beta= 97.963 gamma= 88.922 - omega= 708.9 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.899 beta= 97.974 gamma= 88.929 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64198900 + madelung= 1.64171958 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -124499,83 +138118,84 @@ warning: line search wanted E= -208.516307 found E= -208.506388 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:00 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:03:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085062793E+03 -0.12711E-08 0.16739E-06 - 20 -0.2085062793E+03 -0.92695E-09 0.57273E-11 + 10 -0.2085217966E+03 -0.90679E-06 0.15707E-03 + 20 -0.2085217982E+03 -0.10610E-07 0.36184E-07 + 30 -0.2085217982E+03 -0.78276E-09 0.52733E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:03:36 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085062793E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2420221890E+02 ( 0.50421E+00/electron) - hartree energy : 0.4597766751E+02 ( 0.95787E+00/electron) - exc-corr energy : -0.5249264042E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021090542E+03 ( -0.96242E+01/ion) + total energy : -0.2085217982E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414154555E+02 ( 0.50295E+00/electron) + hartree energy : 0.4603377968E+02 ( 0.95904E+00/electron) + exc-corr energy : -0.5250431143E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020115280E+03 ( -0.96196E+01/ion) - kinetic (planewave) : 0.1473783229E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1440232938E+03 ( -0.30005E+01/electron) - V_nl (planewave) : -0.3237281199E+01 ( -0.67443E-01/electron) - V_Coul (planewave) : 0.9195533501E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787086393E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357816914E+00 + kinetic (planewave) : 0.1474697028E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442295921E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3279849260E+01 ( -0.68330E-01/electron) + V_Coul (planewave) : 0.9206755937E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788627535E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362948790E+00 orbital energies: - 0.7052841E+00 ( 19.192eV) - 0.6092996E+00 ( 16.580eV) - 0.5792935E+00 ( 15.764eV) - 0.5619527E+00 ( 15.292eV) - 0.5567792E+00 ( 15.151eV) - 0.5457195E+00 ( 14.850eV) - 0.5440760E+00 ( 14.805eV) - 0.5436257E+00 ( 14.793eV) - 0.5301109E+00 ( 14.425eV) - 0.5155157E+00 ( 14.028eV) - 0.5067504E+00 ( 13.789eV) - 0.4940274E+00 ( 13.443eV) - 0.4730971E+00 ( 12.874eV) - 0.4663196E+00 ( 12.689eV) - 0.4637015E+00 ( 12.618eV) - 0.4338928E+00 ( 11.807eV) - 0.4248870E+00 ( 11.562eV) - 0.4199891E+00 ( 11.429eV) - 0.4021809E+00 ( 10.944eV) - 0.3913109E+00 ( 10.648eV) - 0.3615660E+00 ( 9.839eV) - 0.3547287E+00 ( 9.653eV) - 0.3392783E+00 ( 9.232eV) - 0.3276749E+00 ( 8.917eV) - 0.3213806E+00 ( 8.745eV) - 0.3188389E+00 ( 8.676eV) - 0.3160510E+00 ( 8.600eV) - 0.2986389E+00 ( 8.126eV) - 0.2732772E+00 ( 7.436eV) - 0.2343859E+00 ( 6.378eV) - 0.2097568E+00 ( 5.708eV) - 0.2038465E+00 ( 5.547eV) - 0.1825229E+00 ( 4.967eV) - 0.1820368E+00 ( 4.954eV) - 0.1694160E+00 ( 4.610eV) - 0.1560456E+00 ( 4.246eV) - -0.5617882E-01 ( -1.529eV) - -0.9206592E-01 ( -2.505eV) - -0.1149431E+00 ( -3.128eV) - -0.1291701E+00 ( -3.515eV) - -0.1356822E+00 ( -3.692eV) - -0.1433154E+00 ( -3.900eV) - -0.1733350E+00 ( -4.717eV) - -0.2273858E+00 ( -6.188eV) - -0.2529418E+00 ( -6.883eV) - -0.2831989E+00 ( -7.706eV) - -0.3096157E+00 ( -8.425eV) - -0.3983162E+00 ( -10.839eV) + 0.7049183E+00 ( 19.182eV) + 0.6113166E+00 ( 16.635eV) + 0.5780270E+00 ( 15.729eV) + 0.5627786E+00 ( 15.314eV) + 0.5565205E+00 ( 15.144eV) + 0.5464726E+00 ( 14.870eV) + 0.5419187E+00 ( 14.746eV) + 0.5416470E+00 ( 14.739eV) + 0.5286435E+00 ( 14.385eV) + 0.5146632E+00 ( 14.005eV) + 0.5054569E+00 ( 13.754eV) + 0.4962486E+00 ( 13.504eV) + 0.4707612E+00 ( 12.810eV) + 0.4645245E+00 ( 12.640eV) + 0.4637376E+00 ( 12.619eV) + 0.4304264E+00 ( 11.713eV) + 0.4252915E+00 ( 11.573eV) + 0.4184741E+00 ( 11.387eV) + 0.4019388E+00 ( 10.937eV) + 0.3883391E+00 ( 10.567eV) + 0.3606011E+00 ( 9.813eV) + 0.3535745E+00 ( 9.621eV) + 0.3407513E+00 ( 9.272eV) + 0.3265015E+00 ( 8.885eV) + 0.3204814E+00 ( 8.721eV) + 0.3199390E+00 ( 8.706eV) + 0.3157989E+00 ( 8.593eV) + 0.2990121E+00 ( 8.137eV) + 0.2730024E+00 ( 7.429eV) + 0.2340033E+00 ( 6.368eV) + 0.2114307E+00 ( 5.753eV) + 0.2031804E+00 ( 5.529eV) + 0.1848314E+00 ( 5.030eV) + 0.1820573E+00 ( 4.954eV) + 0.1659252E+00 ( 4.515eV) + 0.1527455E+00 ( 4.156eV) + -0.5844929E-01 ( -1.590eV) + -0.9361765E-01 ( -2.547eV) + -0.1141711E+00 ( -3.107eV) + -0.1277010E+00 ( -3.475eV) + -0.1368297E+00 ( -3.723eV) + -0.1425062E+00 ( -3.878eV) + -0.1749605E+00 ( -4.761eV) + -0.2281752E+00 ( -6.209eV) + -0.2523197E+00 ( -6.866eV) + -0.2840346E+00 ( -7.729eV) + -0.3132633E+00 ( -8.524eV) + -0.3991399E+00 ( -10.861eV) - Total PSPW energy : -0.2085062793E+03 + Total PSPW energy : -0.2085217982E+03 === Spin Contamination === @@ -124611,32 +138231,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00152 -0.00052 0.00230 ) - 2 Si ( 0.00152 0.00052 -0.00230 ) - 3 Si ( 0.00244 -0.00400 -0.00075 ) - 4 Si ( -0.00244 0.00400 0.00075 ) + 1 Si ( -0.00267 0.00144 0.00594 ) + 2 Si ( 0.00267 -0.00144 -0.00594 ) + 3 Si ( 0.00222 -0.00474 -0.00101 ) + 4 Si ( -0.00222 0.00474 0.00101 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00008 -0.00377 -0.00446 ) - 7 Mg ( -0.00008 0.00377 0.00446 ) - 8 O ( -0.00055 0.00964 -0.00451 ) - 9 O ( 0.00055 -0.00964 0.00451 ) - 10 O ( -0.00093 0.00100 0.00073 ) - 11 O ( 0.00093 -0.00100 -0.00073 ) - 12 O ( -0.00144 -0.00444 0.00651 ) - 13 O ( 0.00144 0.00444 -0.00651 ) - 14 O ( -0.00093 0.01211 -0.00648 ) - 15 O ( 0.00093 -0.01211 0.00648 ) - 16 O ( -0.00326 -0.00296 -0.00046 ) - 17 O ( 0.00326 0.00296 0.00046 ) - 18 O ( 0.00283 0.00873 -0.00413 ) - 19 O ( -0.00283 -0.00873 0.00413 ) - 20 H ( 0.00077 -0.00070 0.00209 ) - 21 H ( -0.00077 0.00070 -0.00209 ) + 6 Mg ( -0.00366 -0.00242 -0.00160 ) + 7 Mg ( 0.00366 0.00242 0.00160 ) + 8 O ( -0.00146 0.00634 -0.00721 ) + 9 O ( 0.00146 -0.00634 0.00721 ) + 10 O ( 0.00529 0.00242 -0.00799 ) + 11 O ( -0.00529 -0.00242 0.00799 ) + 12 O ( -0.00178 -0.00444 -0.00283 ) + 13 O ( 0.00178 0.00444 0.00283 ) + 14 O ( -0.00276 0.00056 0.00013 ) + 15 O ( 0.00276 -0.00056 -0.00013 ) + 16 O ( -0.00096 -0.00942 0.00212 ) + 17 O ( 0.00096 0.00942 -0.00212 ) + 18 O ( -0.00523 0.00083 -0.00978 ) + 19 O ( 0.00523 -0.00083 0.00978 ) + 20 H ( -0.00189 0.00203 0.00080 ) + 21 H ( 0.00189 -0.00203 -0.00080 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.334861E-01 - |F|/nion = 0.159457E-02 - max|Fatom|= 0.137679E-01 ( 0.708eV/Angstrom) + |F| = 0.332215E-01 + |F|/nion = 0.158197E-02 + max|Fatom|= 0.111174E-01 ( 0.572eV/Angstrom) pseudopotential is not correctly formatted: @@ -124663,23 +138283,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00023 -0.00619 0.00595 ) - ( -0.01281 0.00700 -0.01655 ) - ( 0.00910 -0.01482 0.00290 ) + S = ( -0.00557 -0.00639 0.00920 ) + ( -0.01298 0.00419 -0.01671 ) + ( 0.01345 -0.01490 0.00134 ) =================================================== - |S| = 0.29519E-01 - pressure = 0.338E-02 au - = 0.994E+00 Mbar - = 0.994E+02 GPa - = 0.981E+06 atm + |S| = 0.32033E-01 + pressure = -.154E-04 au + = -.453E-02 Mbar + = -.453E+00 GPa + = -.447E+04 atm - dE/da = -0.00001 - dE/db = 0.00700 - dE/dc = 0.00080 - dE/dalpha = 0.16408 - dE/dbeta = -0.06136 - dE/dgamma = 0.09089 + dE/da = -0.00581 + dE/db = 0.00419 + dE/dc = -0.00116 + dE/dalpha = 0.16503 + dE/dbeta = -0.09061 + dE/dgamma = 0.09328 output psi filename:/scratch/talc2/talc2.movecs @@ -124688,50 +138308,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.307352E+01 - main loop : 0.902919E+01 - epilogue : 0.387020E-01 - total : 0.121414E+02 - cputime/step: 0.322471E+00 ( 28 evalulations, 11 linesearches) + prologue : 0.305597E+01 + main loop : 0.147298E+02 + epilogue : 0.391529E-01 + total : 0.178249E+02 + cputime/step: 0.237578E+00 ( 62 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.624311E-01 0.222968E-02 - dot products : 0.990615E+00 0.353791E-01 - geodesic : 0.704323E+00 0.251544E-01 - ffm_dgemm : 0.132902E+00 0.474651E-02 - fmf_dgemm : 0.530780E+00 0.189564E-01 - m_diagonalize : 0.140438E-01 0.501565E-03 + FFTs : 0.104078E+00 0.167867E-02 + dot products : 0.236234E+01 0.381022E-01 + geodesic : 0.189475E+01 0.305606E-01 + ffm_dgemm : 0.322454E+00 0.520088E-02 + fmf_dgemm : 0.138810E+01 0.223887E-01 + m_diagonalize : 0.326083E-01 0.525940E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.992756E-01 0.354556E-02 - local pseudopotentials : 0.483394E-02 0.172641E-03 - non-local pseudopotentials : 0.137630E+01 0.491535E-01 - hartree potentials : 0.393867E-02 0.140667E-03 - ion-ion interaction : 0.153674E+01 0.548836E-01 - structure factors : 0.564721E-01 0.201686E-02 - phase factors : 0.641346E-04 0.229052E-05 - masking and packing : 0.158343E+00 0.565511E-02 - queue fft : 0.129026E+01 0.460807E-01 - queue fft (serial) : 0.705580E+00 0.251993E-01 - queue fft (message passing): 0.484169E+00 0.172917E-01 + exchange correlation : 0.218546E+00 0.352493E-02 + local pseudopotentials : 0.440001E-02 0.709680E-04 + non-local pseudopotentials : 0.302396E+01 0.487735E-01 + hartree potentials : 0.969028E-02 0.156295E-03 + ion-ion interaction : 0.183650E+01 0.296210E-01 + structure factors : 0.905511E-01 0.146050E-02 + phase factors : 0.679493E-04 0.109596E-05 + masking and packing : 0.295655E+00 0.476863E-02 + queue fft : 0.289770E+01 0.467371E-01 + queue fft (serial) : 0.155257E+01 0.250415E-01 + queue fft (message passing): 0.109698E+01 0.176932E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:23:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:03:41 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 97 -208.50627926 1.0D-02 0.16408 0.04774 0.00001 0.00006 5541.7 +@ 97 -208.52179822 -1.5D-03 0.16503 0.04601 0.00008 0.00038 6925.9 ok ok - Forcing step in negative mode 1 eval=-7.8D+04 grad= 2.5D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.7D+02 grad= 1.7D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.9D+00 grad=-5.9D-04 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 + Taking step in negative mode 1 eval=-1.1D+01 grad= 1.6D-01 step=-1.4D-02 **************************************************** * * * NWPW PSPW Calculation * @@ -124747,7 +138364,568 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:03:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99956266461676 48.00000000000001 4.3733538323920129E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.726 0.141 0.000 > + a2=< 0.000 10.957 0.000 > + a3=< -1.387 0.839 9.609 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.012 0.573 -0.052 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.727 b= 10.957 c= 9.745 + alpha= 85.060 beta= 98.076 gamma= 88.802 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64335399 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085031036E+03 -0.20074E-03 0.33017E-01 + 20 -0.2085034620E+03 -0.23687E-05 0.84914E-05 + 30 -0.2085034672E+03 -0.77374E-07 0.12704E-06 + 40 -0.2085034674E+03 -0.33062E-08 0.76472E-08 + 50 -0.2085034674E+03 -0.83563E-09 0.76131E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085034674E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2424744515E+02 ( 0.50516E+00/electron) + hartree energy : 0.4581566482E+02 ( 0.95449E+00/electron) + exc-corr energy : -0.5250120030E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2023151720E+03 ( -0.96341E+01/ion) + + kinetic (planewave) : 0.1474197563E+03 ( 0.30712E+01/electron) + V_local (planewave) : -0.1436762035E+03 ( -0.29933E+01/electron) + V_nl (planewave) : -0.3246312628E+01 ( -0.67632E-01/electron) + V_Coul (planewave) : 0.9163132965E+02 ( 0.19090E+01/electron) + V_xc. (planewave) : -0.6788112463E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8355210607E+00 + + orbital energies: + 0.7052174E+00 ( 19.190eV) + 0.6091889E+00 ( 16.577eV) + 0.5791027E+00 ( 15.758eV) + 0.5629367E+00 ( 15.318eV) + 0.5596672E+00 ( 15.229eV) + 0.5466801E+00 ( 14.876eV) + 0.5453304E+00 ( 14.839eV) + 0.5435082E+00 ( 14.790eV) + 0.5315362E+00 ( 14.464eV) + 0.5161645E+00 ( 14.046eV) + 0.5076289E+00 ( 13.813eV) + 0.4948770E+00 ( 13.466eV) + 0.4715415E+00 ( 12.831eV) + 0.4671076E+00 ( 12.711eV) + 0.4643231E+00 ( 12.635eV) + 0.4328982E+00 ( 11.780eV) + 0.4251871E+00 ( 11.570eV) + 0.4228084E+00 ( 11.505eV) + 0.4023621E+00 ( 10.949eV) + 0.3914463E+00 ( 10.652eV) + 0.3621941E+00 ( 9.856eV) + 0.3545188E+00 ( 9.647eV) + 0.3391523E+00 ( 9.229eV) + 0.3294345E+00 ( 8.964eV) + 0.3209073E+00 ( 8.732eV) + 0.3199683E+00 ( 8.707eV) + 0.3162316E+00 ( 8.605eV) + 0.2993235E+00 ( 8.145eV) + 0.2736556E+00 ( 7.447eV) + 0.2361634E+00 ( 6.426eV) + 0.2088051E+00 ( 5.682eV) + 0.2038009E+00 ( 5.546eV) + 0.1834662E+00 ( 4.992eV) + 0.1826517E+00 ( 4.970eV) + 0.1678101E+00 ( 4.566eV) + 0.1555802E+00 ( 4.234eV) + -0.5577996E-01 ( -1.518eV) + -0.9068888E-01 ( -2.468eV) + -0.1136763E+00 ( -3.093eV) + -0.1277887E+00 ( -3.477eV) + -0.1358107E+00 ( -3.696eV) + -0.1449004E+00 ( -3.943eV) + -0.1729283E+00 ( -4.706eV) + -0.2268768E+00 ( -6.174eV) + -0.2524216E+00 ( -6.869eV) + -0.2834025E+00 ( -7.712eV) + -0.3069478E+00 ( -8.353eV) + -0.3982320E+00 ( -10.837eV) + + Total PSPW energy : -0.2085034674E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305790E+01 + main loop : 0.164785E+02 + epilogue : 0.375741E-01 + total : 0.195740E+02 + cputime/step: 0.163153E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.126238E+00 0.124988E-02 + dot products : 0.329369E+01 0.326108E-01 + geodesic : 0.310327E+01 0.307255E-01 + ffm_dgemm : 0.522471E+00 0.517298E-02 + fmf_dgemm : 0.236840E+01 0.234495E-01 + m_diagonalize : 0.518494E-01 0.513360E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.355429E+00 0.351910E-02 + local pseudopotentials : 0.553131E-03 0.547655E-05 + non-local pseudopotentials : 0.431725E+01 0.427450E-01 + hartree potentials : 0.162995E-01 0.161381E-03 + ion-ion interaction : 0.147874E+01 0.146410E-01 + structure factors : 0.123156E+00 0.121936E-02 + phase factors : 0.679493E-04 0.672765E-06 + masking and packing : 0.447580E+00 0.443148E-02 + queue fft : 0.475681E+01 0.470971E-01 + queue fft (serial) : 0.253744E+01 0.251231E-01 + queue fft (message passing): 0.180586E+01 0.178798E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:01 2011 <<< + Line search: + step= 1.00 grad=-6.0D-03 hess= 2.4D-02 energy= -208.503467 mode=bracket + new step= 0.12 predicted energy= -208.522173 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978456970837 48.00000000000001 2.1543029162529592E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.368 0.715 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.795 beta= 97.987 gamma= 88.913 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64191598 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085148801E+03 -0.15739E-03 0.25390E-01 + 20 -0.2085151624E+03 -0.18891E-05 0.67691E-05 + 30 -0.2085151664E+03 -0.57814E-07 0.10226E-06 + 40 -0.2085151666E+03 -0.22959E-08 0.55247E-08 + 50 -0.2085151666E+03 -0.79105E-09 0.37934E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085151666E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415492216E+02 ( 0.50323E+00/electron) + hartree energy : 0.4600152888E+02 ( 0.95837E+00/electron) + exc-corr energy : -0.5250265942E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020498707E+03 ( -0.96214E+01/ion) + + kinetic (planewave) : 0.1474467862E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441458431E+03 ( -0.30030E+01/electron) + V_nl (planewave) : -0.3265108449E+01 ( -0.68023E-01/electron) + V_Coul (planewave) : 0.9200305776E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6788397023E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361787138E+00 + + orbital energies: + 0.7049194E+00 ( 19.182eV) + 0.6110144E+00 ( 16.627eV) + 0.5781339E+00 ( 15.732eV) + 0.5625507E+00 ( 15.308eV) + 0.5565685E+00 ( 15.145eV) + 0.5462850E+00 ( 14.865eV) + 0.5424955E+00 ( 14.762eV) + 0.5423796E+00 ( 14.759eV) + 0.5289941E+00 ( 14.395eV) + 0.5148603E+00 ( 14.010eV) + 0.5057213E+00 ( 13.761eV) + 0.4961655E+00 ( 13.501eV) + 0.4710301E+00 ( 12.817eV) + 0.4645763E+00 ( 12.642eV) + 0.4641477E+00 ( 12.630eV) + 0.4307031E+00 ( 11.720eV) + 0.4251081E+00 ( 11.568eV) + 0.4190242E+00 ( 11.402eV) + 0.4021326E+00 ( 10.943eV) + 0.3889079E+00 ( 10.583eV) + 0.3608260E+00 ( 9.819eV) + 0.3538610E+00 ( 9.629eV) + 0.3405545E+00 ( 9.267eV) + 0.3268952E+00 ( 8.895eV) + 0.3205042E+00 ( 8.721eV) + 0.3199279E+00 ( 8.706eV) + 0.3159311E+00 ( 8.597eV) + 0.2991209E+00 ( 8.140eV) + 0.2730191E+00 ( 7.429eV) + 0.2342716E+00 ( 6.375eV) + 0.2111325E+00 ( 5.745eV) + 0.2032233E+00 ( 5.530eV) + 0.1847035E+00 ( 5.026eV) + 0.1821520E+00 ( 4.957eV) + 0.1662164E+00 ( 4.523eV) + 0.1531294E+00 ( 4.167eV) + -0.5821033E-01 ( -1.584eV) + -0.9334217E-01 ( -2.540eV) + -0.1141562E+00 ( -3.106eV) + -0.1277111E+00 ( -3.475eV) + -0.1367476E+00 ( -3.721eV) + -0.1428463E+00 ( -3.887eV) + -0.1747804E+00 ( -4.756eV) + -0.2280560E+00 ( -6.206eV) + -0.2523381E+00 ( -6.867eV) + -0.2839994E+00 ( -7.728eV) + -0.3124993E+00 ( -8.504eV) + -0.3990388E+00 ( -10.858eV) + + Total PSPW energy : -0.2085151666E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305767E+01 + main loop : 0.152293E+02 + epilogue : 0.377359E-01 + total : 0.183247E+02 + cputime/step: 0.153832E+00 ( 99 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.121997E+00 0.123230E-02 + dot products : 0.298483E+01 0.301498E-01 + geodesic : 0.275223E+01 0.278003E-01 + ffm_dgemm : 0.503474E+00 0.508559E-02 + fmf_dgemm : 0.209346E+01 0.211460E-01 + m_diagonalize : 0.502622E-01 0.507699E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.348711E+00 0.352233E-02 + local pseudopotentials : 0.575066E-03 0.580874E-05 + non-local pseudopotentials : 0.382313E+01 0.386175E-01 + hartree potentials : 0.151405E-01 0.152935E-03 + ion-ion interaction : 0.147842E+01 0.149336E-01 + structure factors : 0.118106E+00 0.119299E-02 + phase factors : 0.610352E-04 0.616517E-06 + masking and packing : 0.427153E+00 0.431468E-02 + queue fft : 0.449868E+01 0.454412E-01 + queue fft (serial) : 0.246595E+01 0.249086E-01 + queue fft (message passing): 0.164495E+01 0.166157E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -124832,20 +139010,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.131 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.738 9.620 > + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.659 beta= 97.998 gamma= 88.880 - omega= 708.9 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.873 beta= 97.977 gamma= 88.925 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228916 + madelung= 1.64176851 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -124860,86 +139038,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:04:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085070020E+03 -0.41161E-04 0.72559E-02 - 20 -0.2085070861E+03 -0.10340E-05 0.38178E-05 - 30 -0.2085070888E+03 -0.55714E-07 0.97027E-07 - 40 -0.2085070890E+03 -0.38851E-08 0.29343E-08 - 50 -0.2085070890E+03 -0.95081E-09 0.11373E-09 + 10 -0.2085203515E+03 -0.20723E-05 0.29196E-03 + 20 -0.2085203552E+03 -0.26372E-07 0.84187E-07 + 30 -0.2085203552E+03 -0.99104E-09 0.14194E-08 + 40 -0.2085203552E+03 -0.72720E-09 0.37432E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:04:33 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085070890E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2418760431E+02 ( 0.50391E+00/electron) - hartree energy : 0.4589165779E+02 ( 0.95608E+00/electron) - exc-corr energy : -0.5249411721E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021812675E+03 ( -0.96277E+01/ion) + total energy : -0.2085203552E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414472449E+02 ( 0.50302E+00/electron) + hartree energy : 0.4602575150E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250390149E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020211309E+03 ( -0.96201E+01/ion) - kinetic (planewave) : 0.1473819780E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438665980E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3238741998E+01 ( -0.67474E-01/electron) - V_Coul (planewave) : 0.9178331558E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787234925E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358849254E+00 + kinetic (planewave) : 0.1474639027E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442090370E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3275940027E+01 ( -0.68249E-01/electron) + V_Coul (planewave) : 0.9205150300E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788570415E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362668826E+00 orbital energies: - 0.7056142E+00 ( 19.201eV) - 0.6077316E+00 ( 16.537eV) - 0.5786328E+00 ( 15.746eV) - 0.5622119E+00 ( 15.299eV) - 0.5573388E+00 ( 15.166eV) - 0.5453641E+00 ( 14.840eV) - 0.5442827E+00 ( 14.811eV) - 0.5441837E+00 ( 14.808eV) - 0.5299109E+00 ( 14.420eV) - 0.5144047E+00 ( 13.998eV) - 0.5066196E+00 ( 13.786eV) - 0.4943157E+00 ( 13.451eV) - 0.4720585E+00 ( 12.845eV) - 0.4660300E+00 ( 12.681eV) - 0.4622927E+00 ( 12.580eV) - 0.4340449E+00 ( 11.811eV) - 0.4241968E+00 ( 11.543eV) - 0.4192157E+00 ( 11.408eV) - 0.4027338E+00 ( 10.959eV) - 0.3917961E+00 ( 10.661eV) - 0.3616203E+00 ( 9.840eV) - 0.3546598E+00 ( 9.651eV) - 0.3388632E+00 ( 9.221eV) - 0.3283088E+00 ( 8.934eV) - 0.3205998E+00 ( 8.724eV) - 0.3189413E+00 ( 8.679eV) - 0.3156120E+00 ( 8.588eV) - 0.2986176E+00 ( 8.126eV) - 0.2739648E+00 ( 7.455eV) - 0.2345687E+00 ( 6.383eV) - 0.2087612E+00 ( 5.681eV) - 0.2040786E+00 ( 5.553eV) - 0.1821415E+00 ( 4.956eV) - 0.1813915E+00 ( 4.936eV) - 0.1697399E+00 ( 4.619eV) - 0.1569627E+00 ( 4.271eV) - -0.5647236E-01 ( -1.537eV) - -0.9219132E-01 ( -2.509eV) - -0.1160256E+00 ( -3.157eV) - -0.1297578E+00 ( -3.531eV) - -0.1361425E+00 ( -3.705eV) - -0.1438030E+00 ( -3.913eV) - -0.1731501E+00 ( -4.712eV) - -0.2269618E+00 ( -6.176eV) - -0.2527172E+00 ( -6.877eV) - -0.2846191E+00 ( -7.745eV) - -0.3078095E+00 ( -8.376eV) - -0.3983584E+00 ( -10.840eV) + 0.7049171E+00 ( 19.182eV) + 0.6112436E+00 ( 16.633eV) + 0.5780616E+00 ( 15.730eV) + 0.5627469E+00 ( 15.313eV) + 0.5565267E+00 ( 15.144eV) + 0.5464452E+00 ( 14.870eV) + 0.5419955E+00 ( 14.749eV) + 0.5417485E+00 ( 14.742eV) + 0.5287260E+00 ( 14.387eV) + 0.5147540E+00 ( 14.007eV) + 0.5055175E+00 ( 13.756eV) + 0.4962255E+00 ( 13.503eV) + 0.4709003E+00 ( 12.814eV) + 0.4645577E+00 ( 12.641eV) + 0.4638278E+00 ( 12.621eV) + 0.4304905E+00 ( 11.714eV) + 0.4252786E+00 ( 11.573eV) + 0.4185995E+00 ( 11.391eV) + 0.4019584E+00 ( 10.938eV) + 0.3884581E+00 ( 10.571eV) + 0.3606285E+00 ( 9.813eV) + 0.3535635E+00 ( 9.621eV) + 0.3407038E+00 ( 9.271eV) + 0.3265726E+00 ( 8.887eV) + 0.3205086E+00 ( 8.722eV) + 0.3199366E+00 ( 8.706eV) + 0.3158428E+00 ( 8.595eV) + 0.2990247E+00 ( 8.137eV) + 0.2730038E+00 ( 7.429eV) + 0.2340658E+00 ( 6.369eV) + 0.2113675E+00 ( 5.752eV) + 0.2031890E+00 ( 5.529eV) + 0.1848271E+00 ( 5.029eV) + 0.1820745E+00 ( 4.955eV) + 0.1660009E+00 ( 4.517eV) + 0.1528810E+00 ( 4.160eV) + -0.5838020E-01 ( -1.589eV) + -0.9354340E-01 ( -2.545eV) + -0.1141706E+00 ( -3.107eV) + -0.1277134E+00 ( -3.475eV) + -0.1368096E+00 ( -3.723eV) + -0.1425945E+00 ( -3.880eV) + -0.1749077E+00 ( -4.760eV) + -0.2281461E+00 ( -6.208eV) + -0.2523320E+00 ( -6.866eV) + -0.2840198E+00 ( -7.729eV) + -0.3130772E+00 ( -8.519eV) + -0.3991132E+00 ( -10.861eV) - Total PSPW energy : -0.2085070890E+03 + Total PSPW energy : -0.2085203552E+03 === Spin Contamination === @@ -124975,43 +139152,842 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307749E+01 - main loop : 0.153239E+02 - epilogue : 0.387490E-01 - total : 0.184401E+02 - cputime/step: 0.148776E+00 ( 103 evalulations, 45 linesearches) + prologue : 0.304942E+01 + main loop : 0.110375E+02 + epilogue : 0.370460E-01 + total : 0.141240E+02 + cputime/step: 0.153299E+00 ( 72 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.123556E+00 0.119957E-02 - dot products : 0.285993E+01 0.277664E-01 - geodesic : 0.289572E+01 0.281137E-01 - ffm_dgemm : 0.541917E+00 0.526133E-02 - fmf_dgemm : 0.217476E+01 0.211141E-01 - m_diagonalize : 0.523882E-01 0.508623E-03 + FFTs : 0.898056E-01 0.124730E-02 + dot products : 0.199037E+01 0.276440E-01 + geodesic : 0.203379E+01 0.282470E-01 + ffm_dgemm : 0.365335E+00 0.507409E-02 + fmf_dgemm : 0.155870E+01 0.216485E-01 + m_diagonalize : 0.366154E-01 0.508547E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364431E+00 0.353817E-02 - local pseudopotentials : 0.546932E-03 0.531002E-05 - non-local pseudopotentials : 0.360136E+01 0.349647E-01 - hartree potentials : 0.144730E-01 0.140514E-03 - ion-ion interaction : 0.147690E+01 0.143389E-01 - structure factors : 0.114801E+00 0.111457E-02 - phase factors : 0.638962E-04 0.620351E-06 - masking and packing : 0.499823E+00 0.485265E-02 - queue fft : 0.478568E+01 0.464629E-01 - queue fft (serial) : 0.261098E+01 0.253493E-01 - queue fft (message passing): 0.180389E+01 0.175135E-01 + exchange correlation : 0.253715E+00 0.352382E-02 + local pseudopotentials : 0.550032E-03 0.763933E-05 + non-local pseudopotentials : 0.265383E+01 0.368588E-01 + hartree potentials : 0.105093E-01 0.145962E-03 + ion-ion interaction : 0.118501E+01 0.164584E-01 + structure factors : 0.862799E-01 0.119833E-02 + phase factors : 0.641346E-04 0.890758E-06 + masking and packing : 0.320548E+00 0.445206E-02 + queue fft : 0.327810E+01 0.455292E-01 + queue fft (serial) : 0.182735E+01 0.253799E-01 + queue fft (message passing): 0.118456E+01 0.164522E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:23:27 2011 <<< - Line search: - step= 0.50 grad=-3.4D-03 hess= 3.7D-03 energy= -208.507089 mode=accept - new step= 0.50 predicted energy= -208.507089 + >>> JOB COMPLETED AT Thu Apr 7 09:04:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.692 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.925 beta= 97.971 gamma= 88.933 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64167077 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216053E+03 -0.88227E-06 0.12824E-03 + 20 -0.2085216068E+03 -0.10738E-07 0.37798E-07 + 30 -0.2085216069E+03 -0.98734E-09 0.44638E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216069E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413855918E+02 ( 0.50289E+00/electron) + hartree energy : 0.4604025405E+02 ( 0.95917E+00/electron) + exc-corr energy : -0.5250434521E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020019137E+03 ( -0.96191E+01/ion) + + kinetic (planewave) : 0.1474698435E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442456621E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3279783396E+01 ( -0.68329E-01/electron) + V_Coul (planewave) : 0.9208050809E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788634693E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363152859E+00 + + orbital energies: + 0.7049108E+00 ( 19.182eV) + 0.6113783E+00 ( 16.637eV) + 0.5779982E+00 ( 15.728eV) + 0.5628073E+00 ( 15.315eV) + 0.5564990E+00 ( 15.143eV) + 0.5465387E+00 ( 14.872eV) + 0.5418310E+00 ( 14.744eV) + 0.5415320E+00 ( 14.736eV) + 0.5285432E+00 ( 14.383eV) + 0.5146070E+00 ( 14.003eV) + 0.5053812E+00 ( 13.752eV) + 0.4962667E+00 ( 13.504eV) + 0.4707585E+00 ( 12.810eV) + 0.4644994E+00 ( 12.640eV) + 0.4636423E+00 ( 12.616eV) + 0.4303508E+00 ( 11.711eV) + 0.4253150E+00 ( 11.574eV) + 0.4183679E+00 ( 11.384eV) + 0.4019480E+00 ( 10.938eV) + 0.3882415E+00 ( 10.565eV) + 0.3605607E+00 ( 9.811eV) + 0.3535735E+00 ( 9.621eV) + 0.3407927E+00 ( 9.274eV) + 0.3264179E+00 ( 8.882eV) + 0.3204976E+00 ( 8.721eV) + 0.3199357E+00 ( 8.706eV) + 0.3157692E+00 ( 8.593eV) + 0.2989887E+00 ( 8.136eV) + 0.2729938E+00 ( 7.429eV) + 0.2339389E+00 ( 6.366eV) + 0.2115112E+00 ( 5.756eV) + 0.2031671E+00 ( 5.529eV) + 0.1848755E+00 ( 5.031eV) + 0.1820335E+00 ( 4.953eV) + 0.1658776E+00 ( 4.514eV) + 0.1526432E+00 ( 4.154eV) + -0.5853592E-01 ( -1.593eV) + -0.9370958E-01 ( -2.550eV) + -0.1141916E+00 ( -3.107eV) + -0.1277075E+00 ( -3.475eV) + -0.1368660E+00 ( -3.724eV) + -0.1424353E+00 ( -3.876eV) + -0.1750258E+00 ( -4.763eV) + -0.2282179E+00 ( -6.210eV) + -0.2523223E+00 ( -6.866eV) + -0.2840560E+00 ( -7.730eV) + -0.3134687E+00 ( -8.530eV) + -0.3991777E+00 ( -10.862eV) + + Total PSPW energy : -0.2085216069E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304955E+01 + main loop : 0.100289E+02 + epilogue : 0.365050E-01 + total : 0.131149E+02 + cputime/step: 0.161756E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.774648E-01 0.124943E-02 + dot products : 0.202502E+01 0.326616E-01 + geodesic : 0.186888E+01 0.301432E-01 + ffm_dgemm : 0.321063E+00 0.517844E-02 + fmf_dgemm : 0.139333E+01 0.224730E-01 + m_diagonalize : 0.326626E-01 0.526817E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218734E+00 0.352797E-02 + local pseudopotentials : 0.563145E-03 0.908298E-05 + non-local pseudopotentials : 0.260435E+01 0.420057E-01 + hartree potentials : 0.980186E-02 0.158095E-03 + ion-ion interaction : 0.886871E+00 0.143044E-01 + structure factors : 0.747423E-01 0.120552E-02 + phase factors : 0.679493E-04 0.109596E-05 + masking and packing : 0.281039E+00 0.453288E-02 + queue fft : 0.290186E+01 0.468042E-01 + queue fft (serial) : 0.154955E+01 0.249928E-01 + queue fft (message passing): 0.110154E+01 0.177668E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996175644257 47.99999999999999 3.8243557433759179E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.873 beta= 97.977 gamma= 88.925 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203557E+03 -0.71735E-06 0.12538E-03 + 20 -0.2085203570E+03 -0.85047E-08 0.29787E-07 + 30 -0.2085203570E+03 -0.91586E-09 0.28928E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203570E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414463656E+02 ( 0.50301E+00/electron) + hartree energy : 0.4602630699E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250393130E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020205009E+03 ( -0.96200E+01/ion) + + kinetic (planewave) : 0.1474641038E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442102565E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3276079089E+01 ( -0.68252E-01/electron) + V_Coul (planewave) : 0.9205261399E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788574564E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362677022E+00 + + orbital energies: + 0.7049122E+00 ( 19.182eV) + 0.6112381E+00 ( 16.633eV) + 0.5780604E+00 ( 15.730eV) + 0.5627498E+00 ( 15.313eV) + 0.5565362E+00 ( 15.144eV) + 0.5464484E+00 ( 14.870eV) + 0.5419963E+00 ( 14.749eV) + 0.5417488E+00 ( 14.742eV) + 0.5287222E+00 ( 14.387eV) + 0.5147574E+00 ( 14.007eV) + 0.5055150E+00 ( 13.756eV) + 0.4962189E+00 ( 13.503eV) + 0.4709033E+00 ( 12.814eV) + 0.4645535E+00 ( 12.641eV) + 0.4638281E+00 ( 12.622eV) + 0.4304919E+00 ( 11.714eV) + 0.4252694E+00 ( 11.572eV) + 0.4185967E+00 ( 11.391eV) + 0.4019621E+00 ( 10.938eV) + 0.3884609E+00 ( 10.571eV) + 0.3606281E+00 ( 9.813eV) + 0.3535640E+00 ( 9.621eV) + 0.3407042E+00 ( 9.271eV) + 0.3265748E+00 ( 8.887eV) + 0.3205068E+00 ( 8.722eV) + 0.3199373E+00 ( 8.706eV) + 0.3158408E+00 ( 8.595eV) + 0.2990215E+00 ( 8.137eV) + 0.2729991E+00 ( 7.429eV) + 0.2340668E+00 ( 6.369eV) + 0.2113694E+00 ( 5.752eV) + 0.2031874E+00 ( 5.529eV) + 0.1848190E+00 ( 5.029eV) + 0.1820729E+00 ( 4.954eV) + 0.1659972E+00 ( 4.517eV) + 0.1528847E+00 ( 4.160eV) + -0.5838140E-01 ( -1.589eV) + -0.9354311E-01 ( -2.545eV) + -0.1141732E+00 ( -3.107eV) + -0.1277168E+00 ( -3.475eV) + -0.1368122E+00 ( -3.723eV) + -0.1425887E+00 ( -3.880eV) + -0.1749125E+00 ( -4.760eV) + -0.2281469E+00 ( -6.208eV) + -0.2523309E+00 ( -6.866eV) + -0.2840291E+00 ( -7.729eV) + -0.3130763E+00 ( -8.519eV) + -0.3991141E+00 ( -10.861eV) + + Total PSPW energy : -0.2085203570E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305626E+01 + main loop : 0.973673E+01 + epilogue : 0.376260E-01 + total : 0.128306E+02 + cputime/step: 0.159618E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.763521E-01 0.125167E-02 + dot products : 0.187028E+01 0.306604E-01 + geodesic : 0.170709E+01 0.279851E-01 + ffm_dgemm : 0.309563E+00 0.507481E-02 + fmf_dgemm : 0.139046E+01 0.227944E-01 + m_diagonalize : 0.309415E-01 0.507237E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214769E+00 0.352080E-02 + local pseudopotentials : 0.560999E-03 0.919670E-05 + non-local pseudopotentials : 0.254745E+01 0.417615E-01 + hartree potentials : 0.987291E-02 0.161851E-03 + ion-ion interaction : 0.887018E+00 0.145413E-01 + structure factors : 0.730042E-01 0.119679E-02 + phase factors : 0.638962E-04 0.104748E-05 + masking and packing : 0.274135E+00 0.449402E-02 + queue fft : 0.284923E+01 0.467087E-01 + queue fft (serial) : 0.152613E+01 0.250184E-01 + queue fft (message passing): 0.107789E+01 0.176703E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:59 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.701 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.873 beta= 97.977 gamma= 88.925 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64176851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203603E+03 -0.34337E-08 0.84718E-06 + 20 -0.2085203603E+03 -0.89713E-09 0.82757E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203603E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414454035E+02 ( 0.50301E+00/electron) + hartree energy : 0.4602749805E+02 ( 0.95891E+00/electron) + exc-corr energy : -0.5250399181E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020192403E+03 ( -0.96200E+01/ion) + + kinetic (planewave) : 0.1474644122E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442128545E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3276183975E+01 ( -0.68254E-01/electron) + V_Coul (planewave) : 0.9205499611E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788582945E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362686970E+00 + + orbital energies: + 0.7048959E+00 ( 19.181eV) + 0.6112279E+00 ( 16.632eV) + 0.5780573E+00 ( 15.730eV) + 0.5627562E+00 ( 15.313eV) + 0.5565558E+00 ( 15.145eV) + 0.5464559E+00 ( 14.870eV) + 0.5419991E+00 ( 14.749eV) + 0.5417498E+00 ( 14.742eV) + 0.5287156E+00 ( 14.387eV) + 0.5147645E+00 ( 14.008eV) + 0.5055113E+00 ( 13.756eV) + 0.4962062E+00 ( 13.503eV) + 0.4709107E+00 ( 12.814eV) + 0.4645465E+00 ( 12.641eV) + 0.4638294E+00 ( 12.622eV) + 0.4304957E+00 ( 11.714eV) + 0.4252527E+00 ( 11.572eV) + 0.4185917E+00 ( 11.391eV) + 0.4019699E+00 ( 10.938eV) + 0.3884680E+00 ( 10.571eV) + 0.3606279E+00 ( 9.813eV) + 0.3535654E+00 ( 9.621eV) + 0.3407051E+00 ( 9.271eV) + 0.3265804E+00 ( 8.887eV) + 0.3205043E+00 ( 8.721eV) + 0.3199393E+00 ( 8.706eV) + 0.3158384E+00 ( 8.594eV) + 0.2990156E+00 ( 8.137eV) + 0.2729905E+00 ( 7.429eV) + 0.2340701E+00 ( 6.369eV) + 0.2113743E+00 ( 5.752eV) + 0.2031863E+00 ( 5.529eV) + 0.1848038E+00 ( 5.029eV) + 0.1820713E+00 ( 4.954eV) + 0.1659918E+00 ( 4.517eV) + 0.1528925E+00 ( 4.160eV) + -0.5838294E-01 ( -1.589eV) + -0.9354061E-01 ( -2.545eV) + -0.1141773E+00 ( -3.107eV) + -0.1277229E+00 ( -3.476eV) + -0.1368162E+00 ( -3.723eV) + -0.1425761E+00 ( -3.880eV) + -0.1749217E+00 ( -4.760eV) + -0.2281472E+00 ( -6.208eV) + -0.2523273E+00 ( -6.866eV) + -0.2840459E+00 ( -7.729eV) + -0.3130744E+00 ( -8.519eV) + -0.3991146E+00 ( -10.861eV) + + Total PSPW energy : -0.2085203603E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223011E+00 + main loop : 0.514922E+01 + epilogue : 0.359919E-01 + total : 0.540822E+01 + cputime/step: 0.166104E+00 ( 31 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.400097E-01 0.129064E-02 + dot products : 0.956217E+00 0.308457E-01 + geodesic : 0.846765E+00 0.273150E-01 + ffm_dgemm : 0.154541E+00 0.498520E-02 + fmf_dgemm : 0.681123E+00 0.219717E-01 + m_diagonalize : 0.159011E-01 0.512938E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109241E+00 0.352390E-02 + local pseudopotentials : 0.551939E-03 0.178045E-04 + non-local pseudopotentials : 0.132852E+01 0.428554E-01 + hartree potentials : 0.500393E-02 0.161417E-03 + ion-ion interaction : 0.591353E+00 0.190759E-01 + structure factors : 0.431957E-01 0.139341E-02 + phase factors : 0.660419E-04 0.213039E-05 + masking and packing : 0.144491E+00 0.466100E-02 + queue fft : 0.145159E+01 0.468254E-01 + queue fft (serial) : 0.776079E+00 0.250348E-01 + queue fft (message passing): 0.550721E+00 0.177652E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:05 2011 <<< +warning: line search wanted E= -208.522173 found E= -208.515167 Giving up search, set alpha= 0.02 -------- Step 98 @@ -125025,44 +140001,44 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97500745 5.51568317 3.05504780 - 2 Si 14.0000 4.37663889 6.31650244 6.56452781 - 3 Si 14.0000 1.97686462 10.00392856 3.33465504 - 4 Si 14.0000 3.37478172 1.82825704 6.28492056 + 1 Si 14.0000 0.98126635 5.48596440 3.02952234 + 2 Si 14.0000 4.37236328 6.30466461 6.59368723 + 3 Si 14.0000 1.97149483 10.00659486 3.34335773 + 4 Si 14.0000 3.38213480 1.78403415 6.27985184 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23305067 9.16104130 8.73118816 - 7 Mg 12.0000 4.11859567 2.67114431 0.88838744 - 8 O 8.0000 0.11066713 8.30920511 1.63637145 - 9 O 8.0000 5.24097921 3.52298049 7.98320416 - 10 O 8.0000 3.49052871 7.26523151 3.45180039 - 11 O 8.0000 1.86111763 4.56695410 6.16777522 - 12 O 8.0000 0.58458833 5.83369193 9.57322647 - 13 O 8.0000 4.76705801 5.99849368 0.04634913 - 14 O 8.0000 1.26980501 2.12406208 2.33492144 - 15 O 8.0000 4.08184133 9.70812353 7.28465417 - 16 O 8.0000 4.60261529 11.32843206 3.57854672 - 17 O 8.0000 0.74903105 0.50375355 6.04102888 - 18 O 8.0000 0.13221469 7.73222976 5.60408652 - 19 O 8.0000 5.21943165 4.09995585 4.01548909 - 20 H 1.0000 5.56650207 9.28707599 4.85931577 - 21 H 1.0000 -0.21485573 2.54510962 4.76025984 + 6 Mg 12.0000 1.25860600 9.14169156 8.75518034 + 7 Mg 12.0000 4.09502363 2.64893745 0.86802924 + 8 O 8.0000 0.10158889 8.30523305 1.66156515 + 9 O 8.0000 5.25204074 3.48539596 7.96164442 + 10 O 8.0000 3.45204846 7.26193430 3.48646244 + 11 O 8.0000 1.90158117 4.52869471 6.13674713 + 12 O 8.0000 0.60014417 5.81734715 9.55178051 + 13 O 8.0000 4.75348547 5.97328186 0.07142906 + 14 O 8.0000 1.27180570 2.10845769 2.33977100 + 15 O 8.0000 4.08182393 9.68217132 7.28343857 + 16 O 8.0000 4.60426686 11.31548705 3.58558600 + 17 O 8.0000 0.74936277 0.47514197 6.03762357 + 18 O 8.0000 0.14112093 7.69391422 5.65109879 + 19 O 8.0000 5.21250870 4.09671479 3.97211078 + 20 H 1.0000 5.61270663 9.21486387 4.87057432 + 21 H 1.0000 -0.25907699 2.57576514 4.75263525 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.722 0.131 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.738 9.620 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.659 beta= 97.998 gamma= 88.880 - omega= 708.9 + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.699 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.886 beta= 97.976 gamma= 88.927 + omega= 709.0 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -125102,8 +140078,33 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:05:05 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs @@ -125152,6 +140153,369 @@ Time spent doing total step cutoff = 0.800 0.800 + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.699 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.886 beta= 97.976 gamma= 88.927 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174404 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085202635E+03 -0.42733E-07 0.83826E-05 + 20 -0.2085202636E+03 -0.45665E-09 0.18026E-08 + 30 -0.2085202636E+03 -0.28940E-09 0.17024E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085202636E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414321558E+02 ( 0.50298E+00/electron) + hartree energy : 0.4602896953E+02 ( 0.95894E+00/electron) + exc-corr energy : -0.5250391597E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020163309E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474639872E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442170174E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3275956119E+01 ( -0.68249E-01/electron) + V_Coul (planewave) : 0.9205793907E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788573717E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362772089E+00 + + orbital energies: + 0.7049143E+00 ( 19.182eV) + 0.6112739E+00 ( 16.634eV) + 0.5780476E+00 ( 15.730eV) + 0.5627603E+00 ( 15.314eV) + 0.5565147E+00 ( 15.144eV) + 0.5464775E+00 ( 14.871eV) + 0.5419518E+00 ( 14.747eV) + 0.5416909E+00 ( 14.740eV) + 0.5286757E+00 ( 14.386eV) + 0.5147260E+00 ( 14.007eV) + 0.5054792E+00 ( 13.755eV) + 0.4962349E+00 ( 13.503eV) + 0.4708971E+00 ( 12.814eV) + 0.4645464E+00 ( 12.641eV) + 0.4637801E+00 ( 12.620eV) + 0.4304524E+00 ( 11.713eV) + 0.4252901E+00 ( 11.573eV) + 0.4185464E+00 ( 11.389eV) + 0.4019624E+00 ( 10.938eV) + 0.3884092E+00 ( 10.569eV) + 0.3606084E+00 ( 9.813eV) + 0.3535630E+00 ( 9.621eV) + 0.3407246E+00 ( 9.272eV) + 0.3265303E+00 ( 8.885eV) + 0.3205163E+00 ( 8.722eV) + 0.3199351E+00 ( 8.706eV) + 0.3158282E+00 ( 8.594eV) + 0.2990132E+00 ( 8.137eV) + 0.2729992E+00 ( 7.429eV) + 0.2340329E+00 ( 6.368eV) + 0.2114076E+00 ( 5.753eV) + 0.2031818E+00 ( 5.529eV) + 0.1848487E+00 ( 5.030eV) + 0.1820625E+00 ( 4.954eV) + 0.1659769E+00 ( 4.516eV) + 0.1528306E+00 ( 4.159eV) + -0.5842318E-01 ( -1.590eV) + -0.9359045E-01 ( -2.547eV) + -0.1141807E+00 ( -3.107eV) + -0.1277170E+00 ( -3.475eV) + -0.1368277E+00 ( -3.723eV) + -0.1425595E+00 ( -3.879eV) + -0.1749403E+00 ( -4.760eV) + -0.2281678E+00 ( -6.209eV) + -0.2523337E+00 ( -6.866eV) + -0.2840307E+00 ( -7.729eV) + -0.3131792E+00 ( -8.522eV) + -0.3991318E+00 ( -10.861eV) + + Total PSPW energy : -0.2085202636E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00265 0.00183 0.00574 ) + 2 Si ( 0.00265 -0.00183 -0.00574 ) + 3 Si ( 0.00236 -0.00512 -0.00087 ) + 4 Si ( -0.00236 0.00512 0.00087 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00362 -0.00241 -0.00161 ) + 7 Mg ( 0.00362 0.00241 0.00161 ) + 8 O ( -0.00057 0.00465 -0.00676 ) + 9 O ( 0.00057 -0.00465 0.00676 ) + 10 O ( 0.00494 0.00289 -0.00799 ) + 11 O ( -0.00494 -0.00289 0.00799 ) + 12 O ( -0.00241 -0.00309 -0.00293 ) + 13 O ( 0.00241 0.00309 0.00293 ) + 14 O ( -0.00271 0.00043 0.00027 ) + 15 O ( 0.00271 -0.00043 -0.00027 ) + 16 O ( -0.00174 -0.00776 0.00203 ) + 17 O ( 0.00174 0.00776 -0.00203 ) + 18 O ( -0.00426 -0.00037 -0.00940 ) + 19 O ( 0.00426 0.00037 0.00940 ) + 20 H ( -0.00182 0.00184 0.00076 ) + 21 H ( 0.00182 -0.00184 -0.00076 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.308001E-01 + |F|/nion = 0.146667E-02 + max|Fatom|= 0.103288E-01 ( 0.531eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00513 -0.00704 0.00926 ) + ( -0.01398 0.00519 -0.01655 ) + ( 0.01350 -0.01476 0.00116 ) + =================================================== + |S| = 0.32546E-01 + pressure = 0.409E-03 au + = 0.120E+00 Mbar + = 0.120E+02 GPa + = 0.119E+06 atm + + + dE/da = -0.00539 + dE/db = 0.00519 + dE/dc = -0.00134 + dE/dalpha = 0.16343 + dE/dbeta = -0.09095 + dE/dgamma = 0.10013 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304159E+01 + main loop : 0.126072E+02 + epilogue : 0.366299E-01 + total : 0.156854E+02 + cputime/step: 0.252143E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.892594E-01 0.178519E-02 + dot products : 0.170634E+01 0.341267E-01 + geodesic : 0.140563E+01 0.281126E-01 + ffm_dgemm : 0.247818E+00 0.495635E-02 + fmf_dgemm : 0.108982E+01 0.217963E-01 + m_diagonalize : 0.252333E-01 0.504665E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176272E+00 0.352544E-02 + local pseudopotentials : 0.422382E-02 0.844765E-04 + non-local pseudopotentials : 0.236393E+01 0.472787E-01 + hartree potentials : 0.782657E-02 0.156531E-03 + ion-ion interaction : 0.183609E+01 0.367219E-01 + structure factors : 0.814946E-01 0.162989E-02 + phase factors : 0.638962E-04 0.127792E-05 + masking and packing : 0.235957E+00 0.471914E-02 + queue fft : 0.228694E+01 0.457387E-01 + queue fft (serial) : 0.124899E+01 0.249797E-01 + queue fft (message passing): 0.844283E+00 0.168857E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 98 -208.52026363 1.5D-03 0.16343 0.04373 0.00004 0.00023 7025.0 + ok ok + + Forcing step in negative mode 1 eval=-2.6D+01 grad= 1.2D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.2D+01 grad= 2.4D-01 step=-1.9D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978378621136 48.00000000000001 2.1621378864011831E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + total charge: 0.000 atomic composition: @@ -125163,661 +140527,19 @@ Time spent doing total step supercell: cell_name: cell_default lattice: a1=< 6.722 0.131 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.738 9.620 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.760 9.617 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.047 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.659 beta= 97.998 gamma= 88.880 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228916 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085070890E+03 -0.45567E-09 0.39369E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085070890E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2418760404E+02 ( 0.50391E+00/electron) - hartree energy : 0.4589165753E+02 ( 0.95608E+00/electron) - exc-corr energy : -0.5249411721E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021812675E+03 ( -0.96277E+01/ion) - - kinetic (planewave) : 0.1473819795E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438665977E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3238743566E+01 ( -0.67474E-01/electron) - V_Coul (planewave) : 0.9178331506E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787234927E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358849289E+00 - - orbital energies: - 0.7056143E+00 ( 19.201eV) - 0.6077316E+00 ( 16.537eV) - 0.5786328E+00 ( 15.746eV) - 0.5622119E+00 ( 15.299eV) - 0.5573388E+00 ( 15.166eV) - 0.5453641E+00 ( 14.840eV) - 0.5442827E+00 ( 14.811eV) - 0.5441837E+00 ( 14.808eV) - 0.5299109E+00 ( 14.420eV) - 0.5144047E+00 ( 13.998eV) - 0.5066196E+00 ( 13.786eV) - 0.4943157E+00 ( 13.451eV) - 0.4720585E+00 ( 12.845eV) - 0.4660300E+00 ( 12.681eV) - 0.4622927E+00 ( 12.580eV) - 0.4340449E+00 ( 11.811eV) - 0.4241968E+00 ( 11.543eV) - 0.4192157E+00 ( 11.408eV) - 0.4027338E+00 ( 10.959eV) - 0.3917961E+00 ( 10.661eV) - 0.3616203E+00 ( 9.840eV) - 0.3546598E+00 ( 9.651eV) - 0.3388632E+00 ( 9.221eV) - 0.3283088E+00 ( 8.934eV) - 0.3205998E+00 ( 8.724eV) - 0.3189413E+00 ( 8.679eV) - 0.3156120E+00 ( 8.588eV) - 0.2986176E+00 ( 8.126eV) - 0.2739648E+00 ( 7.455eV) - 0.2345687E+00 ( 6.383eV) - 0.2087611E+00 ( 5.681eV) - 0.2040786E+00 ( 5.553eV) - 0.1821415E+00 ( 4.956eV) - 0.1813915E+00 ( 4.936eV) - 0.1697399E+00 ( 4.619eV) - 0.1569627E+00 ( 4.271eV) - -0.5647238E-01 ( -1.537eV) - -0.9219131E-01 ( -2.509eV) - -0.1160256E+00 ( -3.157eV) - -0.1297578E+00 ( -3.531eV) - -0.1361425E+00 ( -3.705eV) - -0.1438030E+00 ( -3.913eV) - -0.1731501E+00 ( -4.712eV) - -0.2269618E+00 ( -6.176eV) - -0.2527172E+00 ( -6.877eV) - -0.2846191E+00 ( -7.745eV) - -0.3078095E+00 ( -8.376eV) - -0.3983585E+00 ( -10.840eV) - - Total PSPW energy : -0.2085070890E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00392 -0.00129 0.00156 ) - 2 Si ( 0.00392 0.00129 -0.00156 ) - 3 Si ( 0.00226 -0.00316 -0.00010 ) - 4 Si ( -0.00226 0.00316 0.00010 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00127 -0.00387 -0.00400 ) - 7 Mg ( 0.00127 0.00387 0.00400 ) - 8 O ( 0.00040 -0.00001 0.00252 ) - 9 O ( -0.00040 0.00001 -0.00252 ) - 10 O ( 0.00212 0.00363 -0.00193 ) - 11 O ( -0.00212 -0.00363 0.00193 ) - 12 O ( 0.00007 0.00951 -0.00249 ) - 13 O ( -0.00007 -0.00951 0.00249 ) - 14 O ( -0.00186 0.00919 -0.00060 ) - 15 O ( 0.00186 -0.00919 0.00060 ) - 16 O ( -0.00252 -0.00244 0.00196 ) - 17 O ( 0.00252 0.00244 -0.00196 ) - 18 O ( -0.00042 -0.00667 0.00426 ) - 19 O ( 0.00042 0.00667 -0.00426 ) - 20 H ( 0.00058 0.00043 0.00125 ) - 21 H ( -0.00058 -0.00043 -0.00125 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.268721E-01 - |F|/nion = 0.127962E-02 - max|Fatom|= 0.983098E-02 ( 0.506eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00483 -0.00560 0.00556 ) - ( -0.01109 0.00686 -0.01308 ) - ( 0.00809 -0.01162 0.00065 ) - =================================================== - |S| = 0.25052E-01 - pressure = 0.411E-02 au - = 0.121E+01 Mbar - = 0.121E+03 GPa - = 0.119E+07 atm - - - dE/da = 0.00461 - dE/db = 0.00686 - dE/dc = -0.00113 - dE/dalpha = 0.12865 - dE/dbeta = -0.05456 - dE/dgamma = 0.07953 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224348E+00 - main loop : 0.552425E+01 - epilogue : 0.360389E-01 - total : 0.578464E+01 - cputime/step: 0.138106E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.337064E-01 0.842661E-02 - dot products : 0.323840E+00 0.809599E-01 - geodesic : 0.440648E-01 0.110162E-01 - ffm_dgemm : 0.145478E-01 0.363696E-02 - fmf_dgemm : 0.415363E-01 0.103841E-01 - m_diagonalize : 0.248313E-02 0.620782E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141850E-01 0.354624E-02 - local pseudopotentials : 0.519824E-02 0.129956E-02 - non-local pseudopotentials : 0.506710E+00 0.126677E+00 - hartree potentials : 0.570536E-03 0.142634E-03 - ion-ion interaction : 0.124085E+01 0.310212E+00 - structure factors : 0.317280E-01 0.793201E-02 - phase factors : 0.731945E-04 0.182986E-04 - masking and packing : 0.482559E-01 0.120640E-01 - queue fft : 0.193520E+00 0.483800E-01 - queue fft (serial) : 0.102816E+00 0.257040E-01 - queue fft (message passing): 0.766521E-01 0.191630E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:23:33 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 98 -208.50708898 -8.1D-04 0.12865 0.03869 0.00074 0.00223 5565.9 - ok - - Forcing step in negative mode 1 eval=-1.6D+02 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.9D+00 grad= 4.3D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992056718774 48.00000000000000 7.9432812256641228E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.715 0.146 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.390 0.777 9.614 > - reciprocal: b1=< 0.936 0.000 0.135 > - b2=< -0.012 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.716 b= 10.960 c= 9.745 - alpha= 85.428 beta= 98.100 gamma= 88.754 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64208411 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085032489E+03 -0.11175E-04 0.14779E-02 - 20 -0.2085032690E+03 -0.18503E-06 0.62077E-06 - 30 -0.2085032694E+03 -0.73563E-08 0.25655E-07 - 40 -0.2085032694E+03 -0.93817E-09 0.58364E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085032694E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2429986420E+02 ( 0.50625E+00/electron) - hartree energy : 0.4591330144E+02 ( 0.95653E+00/electron) - exc-corr energy : -0.5251314027E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022737282E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1474761750E+03 ( 0.30724E+01/electron) - V_local (planewave) : -0.1438472264E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3258650998E+01 ( -0.67889E-01/electron) - V_Coul (planewave) : 0.9182660288E+02 ( 0.19131E+01/electron) - V_xc. (planewave) : -0.6789703629E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8352285432E+00 - - orbital energies: - 0.7067207E+00 ( 19.231eV) - 0.6093577E+00 ( 16.582eV) - 0.5800998E+00 ( 15.785eV) - 0.5643522E+00 ( 15.357eV) - 0.5596706E+00 ( 15.230eV) - 0.5469788E+00 ( 14.884eV) - 0.5459830E+00 ( 14.857eV) - 0.5451275E+00 ( 14.834eV) - 0.5316816E+00 ( 14.468eV) - 0.5164268E+00 ( 14.053eV) - 0.5079476E+00 ( 13.822eV) - 0.4947256E+00 ( 13.462eV) - 0.4735350E+00 ( 12.886eV) - 0.4671231E+00 ( 12.711eV) - 0.4633505E+00 ( 12.609eV) - 0.4351126E+00 ( 11.840eV) - 0.4249192E+00 ( 11.563eV) - 0.4215534E+00 ( 11.471eV) - 0.4034746E+00 ( 10.979eV) - 0.3931232E+00 ( 10.698eV) - 0.3626142E+00 ( 9.867eV) - 0.3551348E+00 ( 9.664eV) - 0.3397850E+00 ( 9.246eV) - 0.3298569E+00 ( 8.976eV) - 0.3211800E+00 ( 8.740eV) - 0.3197935E+00 ( 8.702eV) - 0.3170125E+00 ( 8.626eV) - 0.2995826E+00 ( 8.152eV) - 0.2749082E+00 ( 7.481eV) - 0.2360922E+00 ( 6.424eV) - 0.2089973E+00 ( 5.687eV) - 0.2050844E+00 ( 5.581eV) - 0.1828739E+00 ( 4.976eV) - 0.1826843E+00 ( 4.971eV) - 0.1700935E+00 ( 4.629eV) - 0.1574774E+00 ( 4.285eV) - -0.5443171E-01 ( -1.481eV) - -0.8986778E-01 ( -2.445eV) - -0.1143173E+00 ( -3.111eV) - -0.1283366E+00 ( -3.492eV) - -0.1344272E+00 ( -3.658eV) - -0.1432818E+00 ( -3.899eV) - -0.1727912E+00 ( -4.702eV) - -0.2264756E+00 ( -6.163eV) - -0.2519058E+00 ( -6.855eV) - -0.2842464E+00 ( -7.735eV) - -0.3064755E+00 ( -8.340eV) - -0.3979453E+00 ( -10.829eV) - - Total PSPW energy : -0.2085032694E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308379E+01 - main loop : 0.125830E+02 - epilogue : 0.358350E-01 - total : 0.157026E+02 - cputime/step: 0.146314E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.104429E+00 0.121429E-02 - dot products : 0.230483E+01 0.268003E-01 - geodesic : 0.228589E+01 0.265801E-01 - ffm_dgemm : 0.450163E+00 0.523445E-02 - fmf_dgemm : 0.180274E+01 0.209620E-01 - m_diagonalize : 0.440903E-01 0.512678E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304806E+00 0.354426E-02 - local pseudopotentials : 0.548124E-03 0.637354E-05 - non-local pseudopotentials : 0.294595E+01 0.342552E-01 - hartree potentials : 0.119157E-01 0.138554E-03 - ion-ion interaction : 0.118241E+01 0.137490E-01 - structure factors : 0.928152E-01 0.107925E-02 - phase factors : 0.629425E-04 0.731890E-06 - masking and packing : 0.432118E+00 0.502463E-02 - queue fft : 0.403348E+01 0.469009E-01 - queue fft (serial) : 0.218672E+01 0.254270E-01 - queue fft (message passing): 0.153790E+01 0.178826E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:23:49 2011 <<< - Line search: - step= 0.90 grad=-1.4D-03 hess= 6.3D-03 energy= -208.503269 mode=bracket - new step= 0.11 predicted energy= -208.507166 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992113042955 47.99999999999999 7.8869570451445270E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.742 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.631 beta= 98.010 gamma= 88.864 - omega= 708.7 + lattice: a= 6.723 b= 10.965 c= 9.745 + alpha= 85.524 beta= 98.038 gamma= 88.880 + omega= 708.8 density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226323 + madelung= 1.64232295 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -125832,85 +140554,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:05:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085008691E+03 -0.84601E-05 0.11354E-02 - 20 -0.2085008842E+03 -0.13700E-06 0.46066E-06 - 30 -0.2085008845E+03 -0.53532E-08 0.18810E-07 - 40 -0.2085008846E+03 -0.90722E-09 0.44234E-09 + 10 -0.2085007158E+03 -0.67421E-04 0.12596E-01 + 20 -0.2085008395E+03 -0.91110E-06 0.29521E-05 + 30 -0.2085008417E+03 -0.37275E-07 0.52592E-07 + 40 -0.2085008418E+03 -0.15706E-08 0.28884E-08 + 50 -0.2085008418E+03 -0.79741E-09 0.13164E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:05:39 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085008846E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420217983E+02 ( 0.50421E+00/electron) - hartree energy : 0.4588891793E+02 ( 0.95602E+00/electron) - exc-corr energy : -0.5249525526E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021926734E+03 ( -0.96282E+01/ion) + total energy : -0.2085008418E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2418336960E+02 ( 0.50382E+00/electron) + hartree energy : 0.4590662162E+02 ( 0.95639E+00/electron) + exc-corr energy : -0.5249500334E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2021562431E+03 ( -0.96265E+01/ion) - kinetic (planewave) : 0.1473781274E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438474013E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3232599892E+01 ( -0.67346E-01/electron) - V_Coul (planewave) : 0.9177783586E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6787378221E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357817387E+00 + kinetic (planewave) : 0.1473850819E+03 ( 0.30705E+01/electron) + V_local (planewave) : -0.1439034079E+03 ( -0.29980E+01/electron) + V_nl (planewave) : -0.3237890929E+01 ( -0.67456E-01/electron) + V_Coul (planewave) : 0.9181324324E+02 ( 0.19128E+01/electron) + V_xc. (planewave) : -0.6787365671E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8359171139E+00 orbital energies: - 0.7057337E+00 ( 19.204eV) - 0.6077519E+00 ( 16.538eV) - 0.5787397E+00 ( 15.748eV) - 0.5626513E+00 ( 15.311eV) - 0.5581320E+00 ( 15.188eV) - 0.5456075E+00 ( 14.847eV) - 0.5445646E+00 ( 14.818eV) - 0.5442647E+00 ( 14.810eV) - 0.5300286E+00 ( 14.423eV) - 0.5146034E+00 ( 14.003eV) - 0.5067957E+00 ( 13.791eV) - 0.4943283E+00 ( 13.451eV) - 0.4721612E+00 ( 12.848eV) - 0.4664483E+00 ( 12.693eV) - 0.4623451E+00 ( 12.581eV) - 0.4342442E+00 ( 11.816eV) - 0.4243160E+00 ( 11.546eV) - 0.4197683E+00 ( 11.423eV) - 0.4028106E+00 ( 10.961eV) - 0.3918854E+00 ( 10.664eV) - 0.3618025E+00 ( 9.845eV) - 0.3548195E+00 ( 9.655eV) - 0.3389449E+00 ( 9.223eV) - 0.3285053E+00 ( 8.939eV) - 0.3206679E+00 ( 8.726eV) - 0.3190510E+00 ( 8.682eV) - 0.3157986E+00 ( 8.593eV) - 0.2987511E+00 ( 8.129eV) - 0.2741316E+00 ( 7.460eV) - 0.2347553E+00 ( 6.388eV) - 0.2087719E+00 ( 5.681eV) - 0.2042065E+00 ( 5.557eV) - 0.1821712E+00 ( 4.957eV) - 0.1814899E+00 ( 4.939eV) - 0.1698042E+00 ( 4.621eV) - 0.1571037E+00 ( 4.275eV) - -0.5618449E-01 ( -1.529eV) - -0.9200028E-01 ( -2.503eV) - -0.1158681E+00 ( -3.153eV) - -0.1296485E+00 ( -3.528eV) - -0.1359949E+00 ( -3.701eV) - -0.1438032E+00 ( -3.913eV) - -0.1731702E+00 ( -4.712eV) - -0.2269673E+00 ( -6.176eV) - -0.2526561E+00 ( -6.875eV) - -0.2846384E+00 ( -7.745eV) - -0.3076005E+00 ( -8.370eV) - -0.3983339E+00 ( -10.839eV) + 0.7048167E+00 ( 19.179eV) + 0.6090726E+00 ( 16.574eV) + 0.5787957E+00 ( 15.750eV) + 0.5623409E+00 ( 15.302eV) + 0.5583102E+00 ( 15.193eV) + 0.5450273E+00 ( 14.831eV) + 0.5437882E+00 ( 14.797eV) + 0.5435744E+00 ( 14.792eV) + 0.5303234E+00 ( 14.431eV) + 0.5156304E+00 ( 14.031eV) + 0.5067189E+00 ( 13.789eV) + 0.4952936E+00 ( 13.478eV) + 0.4709193E+00 ( 12.814eV) + 0.4657521E+00 ( 12.674eV) + 0.4641132E+00 ( 12.629eV) + 0.4320375E+00 ( 11.756eV) + 0.4246460E+00 ( 11.555eV) + 0.4206726E+00 ( 11.447eV) + 0.4020749E+00 ( 10.941eV) + 0.3900561E+00 ( 10.614eV) + 0.3612799E+00 ( 9.831eV) + 0.3544379E+00 ( 9.645eV) + 0.3393815E+00 ( 9.235eV) + 0.3280361E+00 ( 8.926eV) + 0.3205547E+00 ( 8.723eV) + 0.3197847E+00 ( 8.702eV) + 0.3159626E+00 ( 8.598eV) + 0.2993522E+00 ( 8.146eV) + 0.2733524E+00 ( 7.438eV) + 0.2351626E+00 ( 6.399eV) + 0.2094688E+00 ( 5.700eV) + 0.2031863E+00 ( 5.529eV) + 0.1836785E+00 ( 4.998eV) + 0.1820042E+00 ( 4.953eV) + 0.1669422E+00 ( 4.543eV) + 0.1543542E+00 ( 4.200eV) + -0.5697882E-01 ( -1.550eV) + -0.9238710E-01 ( -2.514eV) + -0.1142971E+00 ( -3.110eV) + -0.1278299E+00 ( -3.478eV) + -0.1364874E+00 ( -3.714eV) + -0.1442009E+00 ( -3.924eV) + -0.1739932E+00 ( -4.735eV) + -0.2277840E+00 ( -6.198eV) + -0.2525156E+00 ( -6.871eV) + -0.2843612E+00 ( -7.738eV) + -0.3095753E+00 ( -8.424eV) + -0.3988073E+00 ( -10.852eV) - Total PSPW energy : -0.2085008846E+03 + Total PSPW energy : -0.2085008418E+03 === Spin Contamination === @@ -125946,40 +140669,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308353E+01 - main loop : 0.121482E+02 - epilogue : 0.356541E-01 - total : 0.152673E+02 - cputime/step: 0.149977E+00 ( 81 evalulations, 36 linesearches) + prologue : 0.305750E+01 + main loop : 0.155626E+02 + epilogue : 0.368111E-01 + total : 0.186569E+02 + cputime/step: 0.162110E+00 ( 96 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.987797E-01 0.121950E-02 - dot products : 0.219831E+01 0.271396E-01 - geodesic : 0.223905E+01 0.276426E-01 - ffm_dgemm : 0.437846E+00 0.540551E-02 - fmf_dgemm : 0.178538E+01 0.220417E-01 - m_diagonalize : 0.427291E-01 0.527520E-03 + FFTs : 0.119856E+00 0.124850E-02 + dot products : 0.302367E+01 0.314966E-01 + geodesic : 0.286644E+01 0.298587E-01 + ffm_dgemm : 0.498906E+00 0.519693E-02 + fmf_dgemm : 0.225165E+01 0.234547E-01 + m_diagonalize : 0.498056E-01 0.518809E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286606E+00 0.353835E-02 - local pseudopotentials : 0.566006E-03 0.698772E-05 - non-local pseudopotentials : 0.285742E+01 0.352768E-01 - hartree potentials : 0.111339E-01 0.137456E-03 - ion-ion interaction : 0.118182E+01 0.145904E-01 - structure factors : 0.903516E-01 0.111545E-02 - phase factors : 0.612736E-04 0.756464E-06 - masking and packing : 0.415429E+00 0.512876E-02 - queue fft : 0.383181E+01 0.473063E-01 - queue fft (serial) : 0.208953E+01 0.257967E-01 - queue fft (message passing): 0.145132E+01 0.179175E-01 + exchange correlation : 0.338405E+00 0.352505E-02 + local pseudopotentials : 0.553131E-03 0.576178E-05 + non-local pseudopotentials : 0.403246E+01 0.420047E-01 + hartree potentials : 0.156503E-01 0.163024E-03 + ion-ion interaction : 0.147980E+01 0.154146E-01 + structure factors : 0.119446E+00 0.124423E-02 + phase factors : 0.700951E-04 0.730157E-06 + masking and packing : 0.425249E+00 0.442968E-02 + queue fft : 0.450388E+01 0.469154E-01 + queue fft (serial) : 0.241796E+01 0.251871E-01 + queue fft (message passing): 0.169454E+01 0.176515E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:24:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:05:39 2011 <<< + Line search: + step= 0.50 grad=-6.2D-03 hess= 9.0D-02 energy= -208.500842 mode=bracket + new step= 0.03 predicted energy= -208.520370 **************************************************** * * * NWPW PSPW Calculation * @@ -125995,7 +140721,286 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:05:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995554134717 48.00000000000000 4.4458652830314804E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.703 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.861 beta= 97.980 gamma= 88.924 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64178303 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085146751E+03 -0.60823E-04 0.10940E-01 + 20 -0.2085147856E+03 -0.81604E-06 0.26939E-05 + 30 -0.2085147875E+03 -0.32141E-07 0.47223E-07 + 40 -0.2085147876E+03 -0.12193E-08 0.25172E-08 + 50 -0.2085147876E+03 -0.69186E-09 0.33231E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147876E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414665681E+02 ( 0.50306E+00/electron) + hartree energy : 0.4601661374E+02 ( 0.95868E+00/electron) + exc-corr energy : -0.5250239153E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020261366E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474454392E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441836093E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3264703153E+01 ( -0.68015E-01/electron) + V_Coul (planewave) : 0.9203322747E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788369743E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362332742E+00 + + orbital energies: + 0.7048933E+00 ( 19.181eV) + 0.6110918E+00 ( 16.629eV) + 0.5780912E+00 ( 15.731eV) + 0.5625883E+00 ( 15.309eV) + 0.5564941E+00 ( 15.143eV) + 0.5463905E+00 ( 14.868eV) + 0.5422679E+00 ( 14.756eV) + 0.5421048E+00 ( 14.752eV) + 0.5287529E+00 ( 14.388eV) + 0.5147372E+00 ( 14.007eV) + 0.5055477E+00 ( 13.757eV) + 0.4961924E+00 ( 13.502eV) + 0.4709951E+00 ( 12.817eV) + 0.4644931E+00 ( 12.640eV) + 0.4639257E+00 ( 12.624eV) + 0.4305363E+00 ( 11.716eV) + 0.4251151E+00 ( 11.568eV) + 0.4187527E+00 ( 11.395eV) + 0.4021474E+00 ( 10.943eV) + 0.3886794E+00 ( 10.577eV) + 0.3607152E+00 ( 9.816eV) + 0.3538721E+00 ( 9.629eV) + 0.3406156E+00 ( 9.269eV) + 0.3266899E+00 ( 8.890eV) + 0.3205287E+00 ( 8.722eV) + 0.3199182E+00 ( 8.705eV) + 0.3158537E+00 ( 8.595eV) + 0.2990691E+00 ( 8.138eV) + 0.2729797E+00 ( 7.428eV) + 0.2341175E+00 ( 6.371eV) + 0.2112794E+00 ( 5.749eV) + 0.2031697E+00 ( 5.529eV) + 0.1847791E+00 ( 5.028eV) + 0.1820717E+00 ( 4.954eV) + 0.1661001E+00 ( 4.520eV) + 0.1528944E+00 ( 4.161eV) + -0.5840562E-01 ( -1.589eV) + -0.9357548E-01 ( -2.546eV) + -0.1142289E+00 ( -3.108eV) + -0.1277274E+00 ( -3.476eV) + -0.1368429E+00 ( -3.724eV) + -0.1427026E+00 ( -3.883eV) + -0.1749312E+00 ( -4.760eV) + -0.2281715E+00 ( -6.209eV) + -0.2523534E+00 ( -6.867eV) + -0.2840917E+00 ( -7.731eV) + -0.3129568E+00 ( -8.516eV) + -0.3991352E+00 ( -10.861eV) + + Total PSPW energy : -0.2085147876E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306256E+01 + main loop : 0.146877E+02 + epilogue : 0.370338E-01 + total : 0.177873E+02 + cputime/step: 0.157933E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115376E+00 0.124060E-02 + dot products : 0.289520E+01 0.311312E-01 + geodesic : 0.259918E+01 0.279482E-01 + ffm_dgemm : 0.486938E+00 0.523589E-02 + fmf_dgemm : 0.199982E+01 0.215034E-01 + m_diagonalize : 0.485842E-01 0.522411E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.330731E+00 0.355625E-02 + local pseudopotentials : 0.576973E-03 0.620401E-05 + non-local pseudopotentials : 0.373036E+01 0.401113E-01 + hartree potentials : 0.145645E-01 0.156608E-03 + ion-ion interaction : 0.147937E+01 0.159072E-01 + structure factors : 0.116410E+00 0.125172E-02 + phase factors : 0.612736E-04 0.658856E-06 + masking and packing : 0.407765E+00 0.438457E-02 + queue fft : 0.428168E+01 0.460395E-01 + queue fft (serial) : 0.232415E+01 0.249908E-01 + queue fft (message passing): 0.158500E+01 0.170430E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:57 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -126080,20 +141085,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.739 9.619 > + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.700 9.623 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.001 gamma= 88.876 - omega= 708.9 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.880 beta= 97.977 gamma= 88.926 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228266 + madelung= 1.64175377 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -126108,84 +141113,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:06:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085071265E+03 -0.24258E-06 0.23169E-04 - 20 -0.2085071270E+03 -0.48225E-08 0.12079E-07 - 30 -0.2085071270E+03 -0.89761E-09 0.30200E-09 + 10 -0.2085203156E+03 -0.32769E-06 0.40354E-04 + 20 -0.2085203162E+03 -0.77171E-08 0.21020E-07 + 30 -0.2085203162E+03 -0.69069E-09 0.64812E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:06:10 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085071270E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419100141E+02 ( 0.50398E+00/electron) - hartree energy : 0.4589242281E+02 ( 0.95609E+00/electron) - exc-corr energy : -0.5249472334E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021841195E+03 ( -0.96278E+01/ion) + total energy : -0.2085203162E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414380367E+02 ( 0.50300E+00/electron) + hartree energy : 0.4602712395E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250382894E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020187851E+03 ( -0.96199E+01/ion) - kinetic (planewave) : 0.1473851612E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438663688E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239499461E+01 ( -0.67490E-01/electron) - V_Coul (planewave) : 0.9178484563E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787313719E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358654208E+00 + kinetic (planewave) : 0.1474635433E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442125171E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3275852251E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9205424789E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788561815E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362727279E+00 orbital energies: - 0.7056483E+00 ( 19.202eV) - 0.6077862E+00 ( 16.539eV) - 0.5786795E+00 ( 15.747eV) - 0.5622724E+00 ( 15.300eV) - 0.5573897E+00 ( 15.167eV) - 0.5454079E+00 ( 14.841eV) - 0.5443325E+00 ( 14.812eV) - 0.5442179E+00 ( 14.809eV) - 0.5299657E+00 ( 14.421eV) - 0.5144681E+00 ( 14.000eV) - 0.5066620E+00 ( 13.787eV) - 0.4943331E+00 ( 13.452eV) - 0.4721063E+00 ( 12.847eV) - 0.4660576E+00 ( 12.682eV) - 0.4623284E+00 ( 12.581eV) - 0.4340760E+00 ( 11.812eV) - 0.4242155E+00 ( 11.544eV) - 0.4192797E+00 ( 11.409eV) - 0.4027586E+00 ( 10.960eV) - 0.3918358E+00 ( 10.662eV) - 0.3616487E+00 ( 9.841eV) - 0.3546702E+00 ( 9.651eV) - 0.3388949E+00 ( 9.222eV) - 0.3283556E+00 ( 8.935eV) - 0.3206170E+00 ( 8.725eV) - 0.3189704E+00 ( 8.680eV) - 0.3156555E+00 ( 8.589eV) - 0.2986484E+00 ( 8.127eV) - 0.2739873E+00 ( 7.456eV) - 0.2346139E+00 ( 6.384eV) - 0.2087710E+00 ( 5.681eV) - 0.2041086E+00 ( 5.554eV) - 0.1821642E+00 ( 4.957eV) - 0.1814335E+00 ( 4.937eV) - 0.1697490E+00 ( 4.619eV) - 0.1569764E+00 ( 4.272eV) - -0.5641175E-01 ( -1.535eV) - -0.9211788E-01 ( -2.507eV) - -0.1159724E+00 ( -3.156eV) - -0.1297125E+00 ( -3.530eV) - -0.1360885E+00 ( -3.703eV) - -0.1437859E+00 ( -3.913eV) - -0.1731375E+00 ( -4.711eV) - -0.2269451E+00 ( -6.176eV) - -0.2526916E+00 ( -6.876eV) - -0.2846060E+00 ( -7.745eV) - -0.3077709E+00 ( -8.375eV) - -0.3983453E+00 ( -10.840eV) + 0.7049135E+00 ( 19.182eV) + 0.6112410E+00 ( 16.633eV) + 0.5780625E+00 ( 15.730eV) + 0.5627476E+00 ( 15.313eV) + 0.5565193E+00 ( 15.144eV) + 0.5464456E+00 ( 14.870eV) + 0.5419713E+00 ( 14.748eV) + 0.5417247E+00 ( 14.741eV) + 0.5287035E+00 ( 14.387eV) + 0.5147442E+00 ( 14.007eV) + 0.5055030E+00 ( 13.756eV) + 0.4962245E+00 ( 13.503eV) + 0.4708966E+00 ( 12.814eV) + 0.4645431E+00 ( 12.641eV) + 0.4638090E+00 ( 12.621eV) + 0.4304770E+00 ( 11.714eV) + 0.4252720E+00 ( 11.572eV) + 0.4185716E+00 ( 11.390eV) + 0.4019602E+00 ( 10.938eV) + 0.3884368E+00 ( 10.570eV) + 0.3606160E+00 ( 9.813eV) + 0.3535670E+00 ( 9.621eV) + 0.3407032E+00 ( 9.271eV) + 0.3265530E+00 ( 8.886eV) + 0.3205099E+00 ( 8.722eV) + 0.3199353E+00 ( 8.706eV) + 0.3158337E+00 ( 8.594eV) + 0.2990202E+00 ( 8.137eV) + 0.2729978E+00 ( 7.429eV) + 0.2340520E+00 ( 6.369eV) + 0.2113745E+00 ( 5.752eV) + 0.2031814E+00 ( 5.529eV) + 0.1848298E+00 ( 5.030eV) + 0.1820634E+00 ( 4.954eV) + 0.1659901E+00 ( 4.517eV) + 0.1528593E+00 ( 4.160eV) + -0.5839693E-01 ( -1.589eV) + -0.9356631E-01 ( -2.546eV) + -0.1141805E+00 ( -3.107eV) + -0.1277153E+00 ( -3.475eV) + -0.1368194E+00 ( -3.723eV) + -0.1425848E+00 ( -3.880eV) + -0.1749210E+00 ( -4.760eV) + -0.2281586E+00 ( -6.209eV) + -0.2523346E+00 ( -6.866eV) + -0.2840347E+00 ( -7.729eV) + -0.3131156E+00 ( -8.520eV) + -0.3991237E+00 ( -10.861eV) - Total PSPW energy : -0.2085071270E+03 + Total PSPW energy : -0.2085203162E+03 === Spin Contamination === @@ -126221,41 +141226,41 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307076E+01 - main loop : 0.859751E+01 - epilogue : 0.358491E-01 - total : 0.117041E+02 - cputime/step: 0.150834E+00 ( 57 evalulations, 25 linesearches) + prologue : 0.304872E+01 + main loop : 0.101746E+02 + epilogue : 0.361369E-01 + total : 0.132594E+02 + cputime/step: 0.158978E+00 ( 64 evalulations, 28 linesearches) Time spent doing total step - FFTs : 0.691373E-01 0.121294E-02 - dot products : 0.160631E+01 0.281809E-01 - geodesic : 0.158112E+01 0.277389E-01 - ffm_dgemm : 0.301533E+00 0.529005E-02 - fmf_dgemm : 0.119113E+01 0.208970E-01 - m_diagonalize : 0.292811E-01 0.513704E-03 + FFTs : 0.798814E-01 0.124815E-02 + dot products : 0.197614E+01 0.308772E-01 + geodesic : 0.186452E+01 0.291332E-01 + ffm_dgemm : 0.335241E+00 0.523815E-02 + fmf_dgemm : 0.148326E+01 0.231759E-01 + m_diagonalize : 0.333335E-01 0.520837E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201505E+00 0.353518E-02 - local pseudopotentials : 0.607967E-03 0.106661E-04 - non-local pseudopotentials : 0.203804E+01 0.357551E-01 - hartree potentials : 0.819612E-02 0.143791E-03 - ion-ion interaction : 0.886360E+00 0.155502E-01 - structure factors : 0.672975E-01 0.118066E-02 - phase factors : 0.569820E-04 0.999685E-06 - masking and packing : 0.275533E+00 0.483391E-02 - queue fft : 0.262669E+01 0.460823E-01 - queue fft (serial) : 0.143689E+01 0.252086E-01 - queue fft (message passing): 0.985266E+00 0.172854E-01 + exchange correlation : 0.225342E+00 0.352097E-02 + local pseudopotentials : 0.551939E-03 0.862405E-05 + non-local pseudopotentials : 0.263636E+01 0.411932E-01 + hartree potentials : 0.105734E-01 0.165209E-03 + ion-ion interaction : 0.887233E+00 0.138630E-01 + structure factors : 0.745080E-01 0.116419E-02 + phase factors : 0.679493E-04 0.106171E-05 + masking and packing : 0.283113E+00 0.442364E-02 + queue fft : 0.295997E+01 0.462495E-01 + queue fft (serial) : 0.160146E+01 0.250228E-01 + queue fft (message passing): 0.110653E+01 0.172896E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:24:16 2011 <<< -warning: line search wanted E= -208.507166 found E= -208.500885 Backtracked to alpha= 0.03 + >>> JOB COMPLETED AT Thu Apr 7 09:06:10 2011 <<< +warning: line search wanted E= -208.520370 found E= -208.514788 Backtracked to alpha= 0.01 -------- Step 99 @@ -126269,44 +141274,44 @@ warning: line search wanted E= -208.507166 found E= -208.500885 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97453914 5.51623704 3.05502613 - 2 Si 14.0000 4.37626839 6.31749504 6.56437078 - 3 Si 14.0000 1.97662468 10.00426274 3.33460800 - 4 Si 14.0000 3.37418285 1.82946934 6.28478891 + 1 Si 14.0000 0.98104565 5.48631692 3.02974521 + 2 Si 14.0000 4.37242159 6.30544485 6.59335817 + 3 Si 14.0000 1.97154727 10.00675290 3.34324952 + 4 Si 14.0000 3.38191997 1.78500887 6.27985386 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23226765 9.16207209 8.73084048 - 7 Mg 12.0000 4.11853987 2.67165999 0.88855644 - 8 O 8.0000 0.11058540 8.30925759 1.63638455 - 9 O 8.0000 5.24022212 3.52447449 7.98301237 - 10 O 8.0000 3.49025626 7.26589458 3.45149538 - 11 O 8.0000 1.86055126 4.56783750 6.16790153 - 12 O 8.0000 0.58385336 5.83505309 9.57291996 - 13 O 8.0000 4.76695416 5.99867899 0.04647696 - 14 O 8.0000 1.26956499 2.12449453 2.33501074 - 15 O 8.0000 4.08124253 9.70923756 7.28438618 - 16 O 8.0000 4.60207966 11.32908503 3.57849971 - 17 O 8.0000 0.74872786 0.50464705 6.04089721 - 18 O 8.0000 0.13193400 7.73284494 5.60398856 - 19 O 8.0000 5.21887352 4.10088714 4.01540836 - 20 H 1.0000 5.56588472 9.28809862 4.85917485 - 21 H 1.0000 -0.21507720 2.54563346 4.76022207 + 6 Mg 12.0000 1.25834706 9.14255138 8.75499258 + 7 Mg 12.0000 4.09512018 2.64921040 0.86811080 + 8 O 8.0000 0.10154620 8.30532068 1.66126215 + 9 O 8.0000 5.25192104 3.48644109 7.96184123 + 10 O 8.0000 3.45223711 7.26233797 3.48600115 + 11 O 8.0000 1.90123013 4.52942381 6.13710223 + 12 O 8.0000 0.59974719 5.81845301 9.55166899 + 13 O 8.0000 4.75372005 5.97330877 0.07143438 + 14 O 8.0000 1.27172046 2.10875582 2.33972837 + 15 O 8.0000 4.08174678 9.68300595 7.28337500 + 16 O 8.0000 4.60414509 11.31586231 3.58543215 + 17 O 8.0000 0.74932215 0.47589947 6.03767122 + 18 O 8.0000 0.14097006 7.69446509 5.65064997 + 19 O 8.0000 5.21249718 4.09729669 3.97245341 + 20 H 1.0000 5.61254646 9.21591963 4.87045149 + 21 H 1.0000 -0.25907922 2.57584215 4.75265189 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.739 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.001 gamma= 88.876 - omega= 708.9 + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.700 9.623 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.880 beta= 97.977 gamma= 88.926 + omega= 709.0 reciprocal lattice vectors in a.u. b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -126346,7 +141351,7 @@ warning: line search wanted E= -208.507166 found E= -208.500885 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:06:10 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -126406,20 +141411,20 @@ warning: line search wanted E= -208.507166 found E= -208.500885 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.739 9.619 > + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.700 9.623 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b2=< -0.011 0.573 -0.043 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.001 gamma= 88.876 - omega= 708.9 + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.880 beta= 97.977 gamma= 88.926 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228266 + madelung= 1.64175377 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -126434,82 +141439,82 @@ warning: line search wanted E= -208.507166 found E= -208.500885 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:06:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085071270E+03 -0.36970E-09 0.33821E-12 + 10 -0.2085203162E+03 -0.29647E-09 0.29172E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:06:11 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085071270E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419100111E+02 ( 0.50398E+00/electron) - hartree energy : 0.4589242253E+02 ( 0.95609E+00/electron) - exc-corr energy : -0.5249472335E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021841195E+03 ( -0.96278E+01/ion) + total energy : -0.2085203162E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414380366E+02 ( 0.50300E+00/electron) + hartree energy : 0.4602712394E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250382896E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020187851E+03 ( -0.96199E+01/ion) - kinetic (planewave) : 0.1473851616E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438663680E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239500350E+01 ( -0.67490E-01/electron) - V_Coul (planewave) : 0.9178484506E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787313721E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358654233E+00 + kinetic (planewave) : 0.1474635439E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442125173E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3275852595E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9205424788E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788561816E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362727287E+00 orbital energies: - 0.7056484E+00 ( 19.202eV) - 0.6077862E+00 ( 16.539eV) - 0.5786795E+00 ( 15.747eV) - 0.5622724E+00 ( 15.300eV) - 0.5573897E+00 ( 15.167eV) - 0.5454079E+00 ( 14.841eV) - 0.5443325E+00 ( 14.812eV) - 0.5442179E+00 ( 14.809eV) - 0.5299657E+00 ( 14.421eV) - 0.5144681E+00 ( 14.000eV) - 0.5066620E+00 ( 13.787eV) - 0.4943331E+00 ( 13.452eV) - 0.4721063E+00 ( 12.847eV) - 0.4660576E+00 ( 12.682eV) - 0.4623284E+00 ( 12.581eV) - 0.4340759E+00 ( 11.812eV) - 0.4242155E+00 ( 11.544eV) - 0.4192797E+00 ( 11.409eV) - 0.4027586E+00 ( 10.960eV) - 0.3918358E+00 ( 10.662eV) - 0.3616487E+00 ( 9.841eV) - 0.3546702E+00 ( 9.651eV) - 0.3388949E+00 ( 9.222eV) - 0.3283556E+00 ( 8.935eV) - 0.3206170E+00 ( 8.725eV) - 0.3189703E+00 ( 8.680eV) - 0.3156555E+00 ( 8.589eV) - 0.2986484E+00 ( 8.127eV) - 0.2739873E+00 ( 7.456eV) - 0.2346139E+00 ( 6.384eV) - 0.2087710E+00 ( 5.681eV) - 0.2041086E+00 ( 5.554eV) - 0.1821642E+00 ( 4.957eV) - 0.1814335E+00 ( 4.937eV) - 0.1697490E+00 ( 4.619eV) - 0.1569765E+00 ( 4.272eV) - -0.5641172E-01 ( -1.535eV) - -0.9211789E-01 ( -2.507eV) - -0.1159724E+00 ( -3.156eV) - -0.1297125E+00 ( -3.530eV) - -0.1360885E+00 ( -3.703eV) - -0.1437860E+00 ( -3.913eV) - -0.1731375E+00 ( -4.711eV) - -0.2269451E+00 ( -6.176eV) - -0.2526916E+00 ( -6.876eV) - -0.2846060E+00 ( -7.745eV) - -0.3077709E+00 ( -8.375eV) - -0.3983453E+00 ( -10.840eV) + 0.7049135E+00 ( 19.182eV) + 0.6112410E+00 ( 16.633eV) + 0.5780625E+00 ( 15.730eV) + 0.5627476E+00 ( 15.313eV) + 0.5565193E+00 ( 15.144eV) + 0.5464456E+00 ( 14.870eV) + 0.5419713E+00 ( 14.748eV) + 0.5417247E+00 ( 14.741eV) + 0.5287035E+00 ( 14.387eV) + 0.5147442E+00 ( 14.007eV) + 0.5055029E+00 ( 13.756eV) + 0.4962245E+00 ( 13.503eV) + 0.4708966E+00 ( 12.814eV) + 0.4645431E+00 ( 12.641eV) + 0.4638090E+00 ( 12.621eV) + 0.4304770E+00 ( 11.714eV) + 0.4252720E+00 ( 11.572eV) + 0.4185716E+00 ( 11.390eV) + 0.4019602E+00 ( 10.938eV) + 0.3884368E+00 ( 10.570eV) + 0.3606160E+00 ( 9.813eV) + 0.3535670E+00 ( 9.621eV) + 0.3407032E+00 ( 9.271eV) + 0.3265530E+00 ( 8.886eV) + 0.3205099E+00 ( 8.722eV) + 0.3199353E+00 ( 8.706eV) + 0.3158336E+00 ( 8.594eV) + 0.2990202E+00 ( 8.137eV) + 0.2729978E+00 ( 7.429eV) + 0.2340520E+00 ( 6.369eV) + 0.2113745E+00 ( 5.752eV) + 0.2031814E+00 ( 5.529eV) + 0.1848298E+00 ( 5.030eV) + 0.1820634E+00 ( 4.954eV) + 0.1659901E+00 ( 4.517eV) + 0.1528593E+00 ( 4.160eV) + -0.5839693E-01 ( -1.589eV) + -0.9356632E-01 ( -2.546eV) + -0.1141805E+00 ( -3.107eV) + -0.1277153E+00 ( -3.475eV) + -0.1368194E+00 ( -3.723eV) + -0.1425848E+00 ( -3.880eV) + -0.1749210E+00 ( -4.760eV) + -0.2281586E+00 ( -6.209eV) + -0.2523346E+00 ( -6.866eV) + -0.2840347E+00 ( -7.729eV) + -0.3131156E+00 ( -8.520eV) + -0.3991237E+00 ( -10.861eV) - Total PSPW energy : -0.2085071270E+03 + Total PSPW energy : -0.2085203162E+03 === Spin Contamination === @@ -126545,32 +141550,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00383 -0.00132 0.00153 ) - 2 Si ( 0.00383 0.00132 -0.00153 ) - 3 Si ( 0.00222 -0.00311 -0.00005 ) - 4 Si ( -0.00222 0.00311 0.00005 ) + 1 Si ( -0.00255 0.00186 0.00563 ) + 2 Si ( 0.00255 -0.00186 -0.00563 ) + 3 Si ( 0.00229 -0.00508 -0.00085 ) + 4 Si ( -0.00229 0.00508 0.00085 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00123 -0.00381 -0.00398 ) - 7 Mg ( 0.00123 0.00381 0.00398 ) - 8 O ( 0.00033 0.00011 0.00243 ) - 9 O ( -0.00033 -0.00011 -0.00243 ) - 10 O ( 0.00209 0.00352 -0.00188 ) - 11 O ( -0.00209 -0.00352 0.00188 ) - 12 O ( 0.00008 0.00944 -0.00236 ) - 13 O ( -0.00008 -0.00944 0.00236 ) - 14 O ( -0.00185 0.00918 -0.00071 ) - 15 O ( 0.00185 -0.00918 0.00071 ) - 16 O ( -0.00241 -0.00240 0.00194 ) - 17 O ( 0.00241 0.00240 -0.00194 ) - 18 O ( -0.00043 -0.00653 0.00420 ) - 19 O ( 0.00043 0.00653 -0.00420 ) - 20 H ( 0.00058 0.00046 0.00125 ) - 21 H ( -0.00058 -0.00046 -0.00125 ) + 6 Mg ( -0.00359 -0.00241 -0.00163 ) + 7 Mg ( 0.00359 0.00241 0.00163 ) + 8 O ( -0.00053 0.00469 -0.00661 ) + 9 O ( 0.00053 -0.00469 0.00661 ) + 10 O ( 0.00490 0.00276 -0.00790 ) + 11 O ( -0.00490 -0.00276 0.00790 ) + 12 O ( -0.00233 -0.00309 -0.00288 ) + 13 O ( 0.00233 0.00309 0.00288 ) + 14 O ( -0.00270 0.00044 0.00038 ) + 15 O ( 0.00270 -0.00044 -0.00038 ) + 16 O ( -0.00167 -0.00767 0.00213 ) + 17 O ( 0.00167 0.00767 -0.00213 ) + 18 O ( -0.00418 -0.00021 -0.00926 ) + 19 O ( 0.00418 0.00021 0.00926 ) + 20 H ( -0.00183 0.00186 0.00074 ) + 21 H ( 0.00183 -0.00186 -0.00074 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.265471E-01 - |F|/nion = 0.126415E-02 - max|Fatom|= 0.973496E-02 ( 0.501eV/Angstrom) + |F| = 0.304161E-01 + |F|/nion = 0.144839E-02 + max|Fatom|= 0.101616E-01 ( 0.523eV/Angstrom) pseudopotential is not correctly formatted: @@ -126597,23 +141602,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00462 -0.00547 0.00546 ) - ( -0.01085 0.00668 -0.01285 ) - ( 0.00792 -0.01140 0.00054 ) + S = ( -0.00504 -0.00701 0.00922 ) + ( -0.01390 0.00515 -0.01637 ) + ( 0.01344 -0.01459 0.00115 ) =================================================== - |S| = 0.24522E-01 - pressure = 0.395E-02 au - = 0.116E+01 Mbar - = 0.116E+03 GPa - = 0.115E+07 atm + |S| = 0.32282E-01 + pressure = 0.422E-03 au + = 0.124E+00 Mbar + = 0.124E+02 GPa + = 0.122E+06 atm - dE/da = 0.00441 - dE/db = 0.00668 - dE/dc = -0.00121 - dE/dalpha = 0.12628 - dE/dbeta = -0.05340 - dE/dgamma = 0.07775 + dE/da = -0.00530 + dE/db = 0.00515 + dE/dc = -0.00133 + dE/dalpha = 0.16162 + dE/dbeta = -0.09060 + dE/dgamma = 0.09955 output psi filename:/scratch/talc2/talc2.movecs @@ -126622,47 +141627,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220616E+00 - main loop : 0.553844E+01 - epilogue : 0.348699E-01 - total : 0.579393E+01 - cputime/step: 0.138461E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223584E+00 + main loop : 0.561318E+01 + epilogue : 0.370409E-01 + total : 0.587381E+01 + cputime/step: 0.140330E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.330982E-01 0.827456E-02 - dot products : 0.323813E+00 0.809534E-01 - geodesic : 0.441704E-01 0.110426E-01 - ffm_dgemm : 0.143518E-01 0.358796E-02 - fmf_dgemm : 0.414376E-01 0.103594E-01 - m_diagonalize : 0.243306E-02 0.608265E-03 + FFTs : 0.344284E-01 0.860709E-02 + dot products : 0.373724E+00 0.934310E-01 + geodesic : 0.469618E-01 0.117404E-01 + ffm_dgemm : 0.135469E-01 0.338674E-02 + fmf_dgemm : 0.430987E-01 0.107747E-01 + m_diagonalize : 0.241089E-02 0.602722E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141892E-01 0.354731E-02 - local pseudopotentials : 0.432181E-02 0.108045E-02 - non-local pseudopotentials : 0.523891E+00 0.130973E+00 - hartree potentials : 0.571251E-03 0.142813E-03 - ion-ion interaction : 0.124051E+01 0.310127E+00 - structure factors : 0.309536E-01 0.773841E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.472121E-01 0.118030E-01 - queue fft : 0.193122E+00 0.482805E-01 - queue fft (serial) : 0.102462E+00 0.256156E-01 - queue fft (message passing): 0.768347E-01 0.192087E-01 + exchange correlation : 0.140891E-01 0.352228E-02 + local pseudopotentials : 0.424981E-02 0.106245E-02 + non-local pseudopotentials : 0.609550E+00 0.152388E+00 + hartree potentials : 0.705004E-03 0.176251E-03 + ion-ion interaction : 0.124365E+01 0.310913E+00 + structure factors : 0.315347E-01 0.788367E-02 + phase factors : 0.610352E-04 0.152588E-04 + masking and packing : 0.450006E-01 0.112501E-01 + queue fft : 0.189830E+00 0.474575E-01 + queue fft (serial) : 0.100607E+00 0.251518E-01 + queue fft (message passing): 0.727403E-01 0.181851E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:24:22 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:06:16 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 99 -208.50712701 -3.8D-05 0.12628 0.03817 0.00004 0.00022 5614.4 +@ 99 -208.52031622 -5.3D-05 0.16162 0.04327 0.00002 0.00011 7080.6 ok ok - Forcing step in negative mode 1 eval=-1.7D+00 grad= 3.3D-03 step=-9.0D-03 + Taking step in negative mode 1 eval=-9.3D+00 grad= 1.4D-01 step=-1.5D-02 Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * @@ -126679,7 +141684,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:22 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:06:16 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -126709,7 +141714,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987268694137 48.00000000000000 1.2731305863411535E-004 + 47.99960173371380 48.00000000000000 3.9826628619721305E-004 number of processors used: 1 processor grid : 1 x 1 @@ -126766,20 +141771,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.713 0.154 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.403 0.771 9.612 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.013 0.573 -0.048 > + lattice: a1=< 6.723 0.134 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.388 0.859 9.607 > + reciprocal: b1=< 0.935 0.000 0.135 > + b2=< -0.011 0.573 -0.053 > b3=< 0.000 0.000 0.654 > - lattice: a= 6.715 b= 10.959 c= 9.745 - alpha= 85.465 beta= 98.173 gamma= 88.686 - omega= 707.2 + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 84.945 beta= 98.083 gamma= 88.857 + omega= 708.1 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64202654 + madelung= 1.64305260 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -126794,85 +141799,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:25 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:06:19 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084995141E+03 -0.96682E-05 0.90825E-03 - 20 -0.2084995307E+03 -0.14600E-06 0.43332E-06 - 30 -0.2084995311E+03 -0.58800E-08 0.13803E-07 - 40 -0.2084995311E+03 -0.79086E-09 0.29327E-09 + 10 -0.2085029497E+03 -0.53201E-03 0.10251E+00 + 20 -0.2085039186E+03 -0.69428E-05 0.23568E-04 + 30 -0.2085039350E+03 -0.29515E-06 0.40986E-06 + 40 -0.2085039358E+03 -0.13773E-07 0.27611E-07 + 50 -0.2085039359E+03 -0.69288E-09 0.50276E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:06:37 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084995311E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2431845581E+02 ( 0.50663E+00/electron) - hartree energy : 0.4588966925E+02 ( 0.95603E+00/electron) - exc-corr energy : -0.5251566933E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2023128282E+03 ( -0.96339E+01/ion) + total energy : -0.2085039359E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2429058077E+02 ( 0.50605E+00/electron) + hartree energy : 0.4579154057E+02 ( 0.95399E+00/electron) + exc-corr energy : -0.5249071245E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2023798504E+03 ( -0.96371E+01/ion) - kinetic (planewave) : 0.1474815063E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1437862271E+03 ( -0.29955E+01/electron) - V_nl (planewave) : -0.3255982041E+01 ( -0.67833E-01/electron) - V_Coul (planewave) : 0.9177933850E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6790017984E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8351084388E+00 + kinetic (planewave) : 0.1473739495E+03 ( 0.30703E+01/electron) + V_local (planewave) : -0.1435716141E+03 ( -0.29911E+01/electron) + V_nl (planewave) : -0.3227248981E+01 ( -0.67234E-01/electron) + V_Coul (planewave) : 0.9158308115E+02 ( 0.19080E+01/electron) + V_xc. (planewave) : -0.6786758681E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8351772423E+00 orbital energies: - 0.7070244E+00 ( 19.239eV) - 0.6094510E+00 ( 16.584eV) - 0.5803347E+00 ( 15.792eV) - 0.5647124E+00 ( 15.367eV) - 0.5600402E+00 ( 15.240eV) - 0.5467235E+00 ( 14.877eV) - 0.5459906E+00 ( 14.857eV) - 0.5454909E+00 ( 14.844eV) - 0.5319375E+00 ( 14.475eV) - 0.5167990E+00 ( 14.063eV) - 0.5079993E+00 ( 13.823eV) - 0.4950334E+00 ( 13.471eV) - 0.4732478E+00 ( 12.878eV) - 0.4673853E+00 ( 12.718eV) - 0.4635390E+00 ( 12.614eV) - 0.4354316E+00 ( 11.849eV) - 0.4252882E+00 ( 11.573eV) - 0.4216637E+00 ( 11.474eV) - 0.4037308E+00 ( 10.986eV) - 0.3930740E+00 ( 10.696eV) - 0.3631519E+00 ( 9.882eV) - 0.3554573E+00 ( 9.673eV) - 0.3404673E+00 ( 9.265eV) - 0.3299980E+00 ( 8.980eV) - 0.3212763E+00 ( 8.742eV) - 0.3199433E+00 ( 8.706eV) - 0.3172462E+00 ( 8.633eV) - 0.2998684E+00 ( 8.160eV) - 0.2755096E+00 ( 7.497eV) - 0.2359147E+00 ( 6.420eV) - 0.2091657E+00 ( 5.692eV) - 0.2054025E+00 ( 5.589eV) - 0.1830854E+00 ( 4.982eV) - 0.1830434E+00 ( 4.981eV) - 0.1701124E+00 ( 4.629eV) - 0.1577026E+00 ( 4.291eV) - -0.5448371E-01 ( -1.483eV) - -0.9002889E-01 ( -2.450eV) - -0.1144322E+00 ( -3.114eV) - -0.1279841E+00 ( -3.483eV) - -0.1341616E+00 ( -3.651eV) - -0.1430937E+00 ( -3.894eV) - -0.1724515E+00 ( -4.693eV) - -0.2262001E+00 ( -6.155eV) - -0.2518141E+00 ( -6.852eV) - -0.2840981E+00 ( -7.731eV) - -0.3064173E+00 ( -8.338eV) - -0.3978491E+00 ( -10.826eV) + 0.7045480E+00 ( 19.172eV) + 0.6070893E+00 ( 16.520eV) + 0.5810110E+00 ( 15.810eV) + 0.5630139E+00 ( 15.321eV) + 0.5607431E+00 ( 15.259eV) + 0.5500473E+00 ( 14.968eV) + 0.5459790E+00 ( 14.857eV) + 0.5400378E+00 ( 14.695eV) + 0.5334713E+00 ( 14.517eV) + 0.5164990E+00 ( 14.055eV) + 0.5095181E+00 ( 13.865eV) + 0.4933432E+00 ( 13.425eV) + 0.4734618E+00 ( 12.884eV) + 0.4698364E+00 ( 12.785eV) + 0.4628368E+00 ( 12.595eV) + 0.4348957E+00 ( 11.834eV) + 0.4239606E+00 ( 11.537eV) + 0.4236152E+00 ( 11.527eV) + 0.4028420E+00 ( 10.962eV) + 0.3927992E+00 ( 10.689eV) + 0.3623422E+00 ( 9.860eV) + 0.3551701E+00 ( 9.665eV) + 0.3368662E+00 ( 9.167eV) + 0.3303571E+00 ( 8.990eV) + 0.3217362E+00 ( 8.755eV) + 0.3199673E+00 ( 8.707eV) + 0.3158430E+00 ( 8.595eV) + 0.2998631E+00 ( 8.160eV) + 0.2735694E+00 ( 7.444eV) + 0.2374774E+00 ( 6.462eV) + 0.2069581E+00 ( 5.632eV) + 0.2040889E+00 ( 5.554eV) + 0.1820463E+00 ( 4.954eV) + 0.1818973E+00 ( 4.950eV) + 0.1697618E+00 ( 4.619eV) + 0.1577429E+00 ( 4.292eV) + -0.5277349E-01 ( -1.436eV) + -0.8912846E-01 ( -2.425eV) + -0.1140213E+00 ( -3.103eV) + -0.1283622E+00 ( -3.493eV) + -0.1349671E+00 ( -3.673eV) + -0.1464017E+00 ( -3.984eV) + -0.1713483E+00 ( -4.663eV) + -0.2265281E+00 ( -6.164eV) + -0.2527672E+00 ( -6.878eV) + -0.2834951E+00 ( -7.714eV) + -0.3023548E+00 ( -8.228eV) + -0.3977977E+00 ( -10.825eV) - Total PSPW energy : -0.2084995311E+03 + Total PSPW energy : -0.2085039359E+03 === Spin Contamination === @@ -126908,43 +141914,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308422E+01 - main loop : 0.122773E+02 - epilogue : 0.392101E-01 - total : 0.154008E+02 - cputime/step: 0.149724E+00 ( 82 evalulations, 36 linesearches) + prologue : 0.305849E+01 + main loop : 0.175722E+02 + epilogue : 0.374560E-01 + total : 0.206682E+02 + cputime/step: 0.156895E+00 ( 112 evalulations, 50 linesearches) Time spent doing total step - FFTs : 0.983219E-01 0.119905E-02 - dot products : 0.225965E+01 0.275567E-01 - geodesic : 0.224052E+01 0.273234E-01 - ffm_dgemm : 0.434153E+00 0.529455E-02 - fmf_dgemm : 0.178416E+01 0.217580E-01 - m_diagonalize : 0.424905E-01 0.518177E-03 + FFTs : 0.139008E+00 0.124114E-02 + dot products : 0.350855E+01 0.313264E-01 + geodesic : 0.352431E+01 0.314670E-01 + ffm_dgemm : 0.591218E+00 0.527873E-02 + fmf_dgemm : 0.253014E+01 0.225905E-01 + m_diagonalize : 0.587652E-01 0.524689E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290144E+00 0.353834E-02 - local pseudopotentials : 0.607967E-03 0.741424E-05 - non-local pseudopotentials : 0.295940E+01 0.360903E-01 - hartree potentials : 0.115340E-01 0.140658E-03 - ion-ion interaction : 0.118189E+01 0.144133E-01 - structure factors : 0.920527E-01 0.112259E-02 - phase factors : 0.569820E-04 0.694903E-06 - masking and packing : 0.405315E+00 0.494286E-02 - queue fft : 0.382415E+01 0.466359E-01 - queue fft (serial) : 0.209238E+01 0.255168E-01 - queue fft (message passing): 0.143246E+01 0.174690E-01 + exchange correlation : 0.395255E+00 0.352906E-02 + local pseudopotentials : 0.604153E-03 0.539422E-05 + non-local pseudopotentials : 0.434339E+01 0.387803E-01 + hartree potentials : 0.177681E-01 0.158644E-03 + ion-ion interaction : 0.148203E+01 0.132324E-01 + structure factors : 0.124599E+00 0.111249E-02 + phase factors : 0.519753E-04 0.464065E-06 + masking and packing : 0.492127E+00 0.439399E-02 + queue fft : 0.518768E+01 0.463185E-01 + queue fft (serial) : 0.282234E+01 0.251995E-01 + queue fft (message passing): 0.192905E+01 0.172237E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:24:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:06:37 2011 <<< Line search: - step= 0.90 grad=-1.3D-03 hess= 1.1D-02 energy= -208.499531 mode=bracket - new step= 0.06 predicted energy= -208.507165 + step= 0.90 grad=-9.2D-03 hess= 3.0D-02 energy= -208.503936 mode=bracket + new step= 0.15 predicted energy= -208.521015 **************************************************** * * * NWPW PSPW Calculation * @@ -126960,7 +141966,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:06:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -126990,7 +141996,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992111910228 48.00000000000000 7.8880897717681364E-005 + 47.99974432631262 47.99999999999999 2.5567368737711149E-004 number of processors used: 1 processor grid : 1 x 1 @@ -127047,296 +142053,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.727 9.621 > reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b2=< -0.011 0.573 -0.045 > b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.639 beta= 98.012 gamma= 88.863 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226529 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008366E+03 -0.83336E-05 0.79788E-03 - 20 -0.2085008510E+03 -0.11991E-06 0.37200E-06 - 30 -0.2085008513E+03 -0.47690E-08 0.10785E-07 - 40 -0.2085008513E+03 -0.92597E-09 0.24418E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008513E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420023224E+02 ( 0.50417E+00/electron) - hartree energy : 0.4588690024E+02 ( 0.95598E+00/electron) - exc-corr energy : -0.5249491152E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021925991E+03 ( -0.96282E+01/ion) - - kinetic (planewave) : 0.1473762057E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438443408E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3232105863E+01 ( -0.67336E-01/electron) - V_Coul (planewave) : 0.9177380048E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6787332730E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357928125E+00 - - orbital energies: - 0.7057222E+00 ( 19.204eV) - 0.6077079E+00 ( 16.537eV) - 0.5787071E+00 ( 15.748eV) - 0.5626147E+00 ( 15.310eV) - 0.5580930E+00 ( 15.187eV) - 0.5455516E+00 ( 14.845eV) - 0.5445179E+00 ( 14.817eV) - 0.5442566E+00 ( 14.810eV) - 0.5299924E+00 ( 14.422eV) - 0.5145705E+00 ( 14.002eV) - 0.5067599E+00 ( 13.790eV) - 0.4943373E+00 ( 13.452eV) - 0.4721019E+00 ( 12.847eV) - 0.4664424E+00 ( 12.693eV) - 0.4623249E+00 ( 12.581eV) - 0.4342353E+00 ( 11.816eV) - 0.4243170E+00 ( 11.546eV) - 0.4197109E+00 ( 11.421eV) - 0.4028027E+00 ( 10.961eV) - 0.3918467E+00 ( 10.663eV) - 0.3618074E+00 ( 9.845eV) - 0.3548238E+00 ( 9.655eV) - 0.3389595E+00 ( 9.224eV) - 0.3284743E+00 ( 8.938eV) - 0.3206545E+00 ( 8.726eV) - 0.3190351E+00 ( 8.681eV) - 0.3157737E+00 ( 8.593eV) - 0.2987410E+00 ( 8.129eV) - 0.2741455E+00 ( 7.460eV) - 0.2347037E+00 ( 6.387eV) - 0.2087748E+00 ( 5.681eV) - 0.2041994E+00 ( 5.557eV) - 0.1821655E+00 ( 4.957eV) - 0.1814736E+00 ( 4.938eV) - 0.1697974E+00 ( 4.620eV) - 0.1571068E+00 ( 4.275eV) - -0.5624200E-01 ( -1.530eV) - -0.9207535E-01 ( -2.506eV) - -0.1159209E+00 ( -3.154eV) - -0.1296642E+00 ( -3.528eV) - -0.1360245E+00 ( -3.701eV) - -0.1438044E+00 ( -3.913eV) - -0.1731582E+00 ( -4.712eV) - -0.2269629E+00 ( -6.176eV) - -0.2526716E+00 ( -6.876eV) - -0.2846395E+00 ( -7.745eV) - -0.3076306E+00 ( -8.371eV) - -0.3983383E+00 ( -10.839eV) - - Total PSPW energy : -0.2085008513E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309057E+01 - main loop : 0.121747E+02 - epilogue : 0.358980E-01 - total : 0.153011E+02 - cputime/step: 0.148471E+00 ( 82 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.999367E-01 0.121874E-02 - dot products : 0.218818E+01 0.266851E-01 - geodesic : 0.222730E+01 0.271622E-01 - ffm_dgemm : 0.429867E+00 0.524228E-02 - fmf_dgemm : 0.176249E+01 0.214937E-01 - m_diagonalize : 0.418255E-01 0.510067E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290318E+00 0.354047E-02 - local pseudopotentials : 0.605106E-03 0.737935E-05 - non-local pseudopotentials : 0.283782E+01 0.346075E-01 - hartree potentials : 0.109837E-01 0.133948E-03 - ion-ion interaction : 0.118193E+01 0.144137E-01 - structure factors : 0.899022E-01 0.109637E-02 - phase factors : 0.519753E-04 0.633845E-06 - masking and packing : 0.427602E+00 0.521465E-02 - queue fft : 0.390456E+01 0.476166E-01 - queue fft (serial) : 0.212326E+01 0.258934E-01 - queue fft (message passing): 0.148654E+01 0.181285E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:24:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.649 beta= 98.004 gamma= 88.873 + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.723 beta= 97.995 gamma= 88.915 omega= 708.9 density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227831 + madelung= 1.64196207 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -127351,84 +142081,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:06:40 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085071457E+03 -0.15620E-06 0.13076E-04 - 20 -0.2085071460E+03 -0.32658E-08 0.59917E-08 - 30 -0.2085071460E+03 -0.86133E-09 0.13293E-09 + 10 -0.2085045261E+03 -0.37324E-03 0.71016E-01 + 20 -0.2085052039E+03 -0.48657E-05 0.16516E-04 + 30 -0.2085052154E+03 -0.20117E-06 0.28997E-06 + 40 -0.2085052159E+03 -0.90283E-08 0.17626E-07 + 50 -0.2085052159E+03 -0.96824E-09 0.30391E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:06:57 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085071460E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419305887E+02 ( 0.50402E+00/electron) - hartree energy : 0.4589248848E+02 ( 0.95609E+00/electron) - exc-corr energy : -0.5249509223E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021862389E+03 ( -0.96279E+01/ion) + total energy : -0.2085052159E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2417040380E+02 ( 0.50355E+00/electron) + hartree energy : 0.4597110556E+02 ( 0.95773E+00/electron) + exc-corr energy : -0.5249834065E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020844135E+03 ( -0.96231E+01/ion) - kinetic (planewave) : 0.1473870762E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438654219E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239957710E+01 ( -0.67499E-01/electron) - V_Coul (planewave) : 0.9178497697E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787361472E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358535939E+00 + kinetic (planewave) : 0.1474103818E+03 ( 0.30710E+01/electron) + V_local (planewave) : -0.1440558850E+03 ( -0.30012E+01/electron) + V_nl (planewave) : -0.3248064058E+01 ( -0.67668E-01/electron) + V_Coul (planewave) : 0.9194221113E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6787823999E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8360332324E+00 orbital energies: - 0.7056715E+00 ( 19.202eV) - 0.6078158E+00 ( 16.540eV) - 0.5787067E+00 ( 15.748eV) - 0.5623085E+00 ( 15.301eV) - 0.5574181E+00 ( 15.168eV) - 0.5454287E+00 ( 14.842eV) - 0.5443583E+00 ( 14.813eV) - 0.5442396E+00 ( 14.810eV) - 0.5299980E+00 ( 14.422eV) - 0.5145072E+00 ( 14.001eV) - 0.5066849E+00 ( 13.788eV) - 0.4943481E+00 ( 13.452eV) - 0.4721270E+00 ( 12.847eV) - 0.4660769E+00 ( 12.683eV) - 0.4623499E+00 ( 12.581eV) - 0.4340968E+00 ( 11.812eV) - 0.4242297E+00 ( 11.544eV) - 0.4193133E+00 ( 11.410eV) - 0.4027753E+00 ( 10.960eV) - 0.3918561E+00 ( 10.663eV) - 0.3616711E+00 ( 9.842eV) - 0.3546792E+00 ( 9.651eV) - 0.3389224E+00 ( 9.223eV) - 0.3283829E+00 ( 8.936eV) - 0.3206264E+00 ( 8.725eV) - 0.3189879E+00 ( 8.680eV) - 0.3156819E+00 ( 8.590eV) - 0.2986691E+00 ( 8.127eV) - 0.2740073E+00 ( 7.456eV) - 0.2346345E+00 ( 6.385eV) - 0.2087792E+00 ( 5.681eV) - 0.2041291E+00 ( 5.555eV) - 0.1821795E+00 ( 4.957eV) - 0.1814608E+00 ( 4.938eV) - 0.1697542E+00 ( 4.619eV) - 0.1569882E+00 ( 4.272eV) - -0.5637970E-01 ( -1.534eV) - -0.9208183E-01 ( -2.506eV) - -0.1159460E+00 ( -3.155eV) - -0.1296826E+00 ( -3.529eV) - -0.1360557E+00 ( -3.702eV) - -0.1437737E+00 ( -3.912eV) - -0.1731251E+00 ( -4.711eV) - -0.2269318E+00 ( -6.175eV) - -0.2526764E+00 ( -6.876eV) - -0.2845967E+00 ( -7.744eV) - -0.3077486E+00 ( -8.374eV) - -0.3983366E+00 ( -10.839eV) + 0.7048314E+00 ( 19.180eV) + 0.6103445E+00 ( 16.608eV) + 0.5783161E+00 ( 15.737eV) + 0.5626185E+00 ( 15.310eV) + 0.5575671E+00 ( 15.172eV) + 0.5454637E+00 ( 14.843eV) + 0.5433889E+00 ( 14.786eV) + 0.5431143E+00 ( 14.779eV) + 0.5294954E+00 ( 14.408eV) + 0.5149922E+00 ( 14.014eV) + 0.5060745E+00 ( 13.771eV) + 0.4957565E+00 ( 13.490eV) + 0.4710129E+00 ( 12.817eV) + 0.4648266E+00 ( 12.649eV) + 0.4644449E+00 ( 12.638eV) + 0.4313318E+00 ( 11.737eV) + 0.4250711E+00 ( 11.567eV) + 0.4197759E+00 ( 11.423eV) + 0.4022461E+00 ( 10.946eV) + 0.3894826E+00 ( 10.598eV) + 0.3610956E+00 ( 9.826eV) + 0.3541545E+00 ( 9.637eV) + 0.3400134E+00 ( 9.252eV) + 0.3273311E+00 ( 8.907eV) + 0.3207160E+00 ( 8.727eV) + 0.3198727E+00 ( 8.704eV) + 0.3160677E+00 ( 8.601eV) + 0.2992753E+00 ( 8.144eV) + 0.2731715E+00 ( 7.433eV) + 0.2346232E+00 ( 6.384eV) + 0.2105160E+00 ( 5.728eV) + 0.2032479E+00 ( 5.531eV) + 0.1842712E+00 ( 5.014eV) + 0.1820489E+00 ( 4.954eV) + 0.1667400E+00 ( 4.537eV) + 0.1536556E+00 ( 4.181eV) + -0.5762735E-01 ( -1.568eV) + -0.9294338E-01 ( -2.529eV) + -0.1143123E+00 ( -3.111eV) + -0.1279007E+00 ( -3.480eV) + -0.1366173E+00 ( -3.718eV) + -0.1432677E+00 ( -3.899eV) + -0.1744646E+00 ( -4.747eV) + -0.2279778E+00 ( -6.204eV) + -0.2524568E+00 ( -6.870eV) + -0.2839775E+00 ( -7.727eV) + -0.3113230E+00 ( -8.472eV) + -0.3988852E+00 ( -10.854eV) - Total PSPW energy : -0.2085071460E+03 + Total PSPW energy : -0.2085052159E+03 === Spin Contamination === @@ -127464,41 +142196,1150 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307667E+01 - main loop : 0.829576E+01 - epilogue : 0.355740E-01 - total : 0.114080E+02 - cputime/step: 0.150832E+00 ( 55 evalulations, 24 linesearches) + prologue : 0.305934E+01 + main loop : 0.172471E+02 + epilogue : 0.371921E-01 + total : 0.203436E+02 + cputime/step: 0.159695E+00 ( 108 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.683494E-01 0.124272E-02 - dot products : 0.149748E+01 0.272270E-01 - geodesic : 0.153798E+01 0.279634E-01 - ffm_dgemm : 0.295119E+00 0.536581E-02 - fmf_dgemm : 0.116250E+01 0.211364E-01 - m_diagonalize : 0.285523E-01 0.519133E-03 + FFTs : 0.133349E+00 0.123471E-02 + dot products : 0.347167E+01 0.321451E-01 + geodesic : 0.332216E+01 0.307607E-01 + ffm_dgemm : 0.569826E+00 0.527617E-02 + fmf_dgemm : 0.246429E+01 0.228175E-01 + m_diagonalize : 0.565622E-01 0.523724E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194770E+00 0.354127E-02 - local pseudopotentials : 0.540972E-03 0.983585E-05 - non-local pseudopotentials : 0.186671E+01 0.339403E-01 - hartree potentials : 0.753021E-02 0.136913E-03 - ion-ion interaction : 0.886958E+00 0.161265E-01 - structure factors : 0.641344E-01 0.116608E-02 - phase factors : 0.631809E-04 0.114874E-05 - masking and packing : 0.284236E+00 0.516793E-02 - queue fft : 0.259104E+01 0.471098E-01 - queue fft (serial) : 0.140448E+01 0.255361E-01 - queue fft (message passing): 0.991771E+00 0.180322E-01 + exchange correlation : 0.380817E+00 0.352608E-02 + local pseudopotentials : 0.570059E-03 0.527832E-05 + non-local pseudopotentials : 0.441762E+01 0.409038E-01 + hartree potentials : 0.175667E-01 0.162654E-03 + ion-ion interaction : 0.148641E+01 0.137631E-01 + structure factors : 0.133225E+00 0.123356E-02 + phase factors : 0.648499E-04 0.600462E-06 + masking and packing : 0.472294E+00 0.437309E-02 + queue fft : 0.502880E+01 0.465630E-01 + queue fft (serial) : 0.270998E+01 0.250924E-01 + queue fft (message passing): 0.188680E+01 0.174704E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 10:25:04 2011 <<< -warning: line search wanted E= -208.507165 found E= -208.500851 Backtracked to alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 09:06:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:06:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.367 0.707 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.841 beta= 97.981 gamma= 88.923 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64180546 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085149482E+03 -0.95240E-05 0.16456E-02 + 20 -0.2085149656E+03 -0.12106E-06 0.41833E-06 + 30 -0.2085149659E+03 -0.45619E-08 0.63130E-08 + 40 -0.2085149659E+03 -0.81471E-09 0.28685E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085149659E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415075489E+02 ( 0.50314E+00/electron) + hartree energy : 0.4601154507E+02 ( 0.95857E+00/electron) + exc-corr energy : -0.5250207711E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020353710E+03 ( -0.96207E+01/ion) + + kinetic (planewave) : 0.1474438984E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1441688872E+03 ( -0.30035E+01/electron) + V_nl (planewave) : -0.3264073993E+01 ( -0.68002E-01/electron) + V_Coul (planewave) : 0.9202309013E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6788327242E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362037687E+00 + + orbital energies: + 0.7048767E+00 ( 19.181eV) + 0.6110121E+00 ( 16.627eV) + 0.5781475E+00 ( 15.732eV) + 0.5625678E+00 ( 15.308eV) + 0.5565275E+00 ( 15.144eV) + 0.5462574E+00 ( 14.865eV) + 0.5423775E+00 ( 14.759eV) + 0.5422851E+00 ( 14.756eV) + 0.5288793E+00 ( 14.392eV) + 0.5147764E+00 ( 14.008eV) + 0.5056514E+00 ( 13.760eV) + 0.4961437E+00 ( 13.501eV) + 0.4710211E+00 ( 12.817eV) + 0.4645101E+00 ( 12.640eV) + 0.4640767E+00 ( 12.628eV) + 0.4306520E+00 ( 11.719eV) + 0.4250618E+00 ( 11.567eV) + 0.4188666E+00 ( 11.398eV) + 0.4021580E+00 ( 10.943eV) + 0.3888227E+00 ( 10.580eV) + 0.3607638E+00 ( 9.817eV) + 0.3538867E+00 ( 9.630eV) + 0.3405275E+00 ( 9.266eV) + 0.3267717E+00 ( 8.892eV) + 0.3205344E+00 ( 8.722eV) + 0.3199228E+00 ( 8.706eV) + 0.3159045E+00 ( 8.596eV) + 0.2991184E+00 ( 8.139eV) + 0.2729864E+00 ( 7.428eV) + 0.2342043E+00 ( 6.373eV) + 0.2111771E+00 ( 5.746eV) + 0.2032011E+00 ( 5.529eV) + 0.1847102E+00 ( 5.026eV) + 0.1820799E+00 ( 4.955eV) + 0.1662114E+00 ( 4.523eV) + 0.1530582E+00 ( 4.165eV) + -0.5824823E-01 ( -1.585eV) + -0.9345673E-01 ( -2.543eV) + -0.1142270E+00 ( -3.108eV) + -0.1277480E+00 ( -3.476eV) + -0.1367857E+00 ( -3.722eV) + -0.1427690E+00 ( -3.885eV) + -0.1748418E+00 ( -4.758eV) + -0.2281293E+00 ( -6.208eV) + -0.2523593E+00 ( -6.867eV) + -0.2840485E+00 ( -7.729eV) + -0.3126637E+00 ( -8.508eV) + -0.3990750E+00 ( -10.859eV) + + Total PSPW energy : -0.2085149659E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304686E+01 + main loop : 0.126819E+02 + epilogue : 0.367541E-01 + total : 0.157655E+02 + cputime/step: 0.152794E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102178E+00 0.123106E-02 + dot products : 0.250097E+01 0.301321E-01 + geodesic : 0.235017E+01 0.283154E-01 + ffm_dgemm : 0.423497E+00 0.510238E-02 + fmf_dgemm : 0.174584E+01 0.210342E-01 + m_diagonalize : 0.423319E-01 0.510023E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292685E+00 0.352632E-02 + local pseudopotentials : 0.557899E-03 0.672168E-05 + non-local pseudopotentials : 0.314755E+01 0.379223E-01 + hartree potentials : 0.126486E-01 0.152393E-03 + ion-ion interaction : 0.118345E+01 0.142584E-01 + structure factors : 0.963776E-01 0.116118E-02 + phase factors : 0.579357E-04 0.698021E-06 + masking and packing : 0.357232E+00 0.430400E-02 + queue fft : 0.375391E+01 0.452278E-01 + queue fft (serial) : 0.207389E+01 0.249866E-01 + queue fft (message passing): 0.135975E+01 0.163825E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.693 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.919 beta= 97.972 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170235 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215752E+03 -0.44437E-05 0.73410E-03 + 20 -0.2085215831E+03 -0.59250E-07 0.18724E-06 + 30 -0.2085215833E+03 -0.26961E-08 0.34021E-08 + 40 -0.2085215833E+03 -0.74280E-09 0.88701E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085215833E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413777878E+02 ( 0.50287E+00/electron) + hartree energy : 0.4603940362E+02 ( 0.95915E+00/electron) + exc-corr energy : -0.5250479572E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020020810E+03 ( -0.96191E+01/ion) + + kinetic (planewave) : 0.1474720904E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442455599E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3280640571E+01 ( -0.68347E-01/electron) + V_Coul (planewave) : 0.9207880724E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788691832E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363230716E+00 + + orbital energies: + 0.7049400E+00 ( 19.183eV) + 0.6114338E+00 ( 16.638eV) + 0.5779563E+00 ( 15.727eV) + 0.5628140E+00 ( 15.315eV) + 0.5564962E+00 ( 15.143eV) + 0.5466347E+00 ( 14.875eV) + 0.5418123E+00 ( 14.744eV) + 0.5414608E+00 ( 14.734eV) + 0.5285109E+00 ( 14.382eV) + 0.5146148E+00 ( 14.003eV) + 0.5053446E+00 ( 13.751eV) + 0.4963068E+00 ( 13.505eV) + 0.4707520E+00 ( 12.810eV) + 0.4645148E+00 ( 12.640eV) + 0.4635774E+00 ( 12.615eV) + 0.4302993E+00 ( 11.709eV) + 0.4253702E+00 ( 11.575eV) + 0.4183617E+00 ( 11.384eV) + 0.4019319E+00 ( 10.937eV) + 0.3881856E+00 ( 10.563eV) + 0.3605564E+00 ( 9.811eV) + 0.3535527E+00 ( 9.621eV) + 0.3408600E+00 ( 9.275eV) + 0.3264178E+00 ( 8.882eV) + 0.3204853E+00 ( 8.721eV) + 0.3199344E+00 ( 8.706eV) + 0.3157464E+00 ( 8.592eV) + 0.2989582E+00 ( 8.135eV) + 0.2730041E+00 ( 7.429eV) + 0.2339120E+00 ( 6.365eV) + 0.2115599E+00 ( 5.757eV) + 0.2031577E+00 ( 5.528eV) + 0.1849173E+00 ( 5.032eV) + 0.1820590E+00 ( 4.954eV) + 0.1658111E+00 ( 4.512eV) + 0.1525704E+00 ( 4.152eV) + -0.5861798E-01 ( -1.595eV) + -0.9373613E-01 ( -2.551eV) + -0.1141628E+00 ( -3.107eV) + -0.1276801E+00 ( -3.474eV) + -0.1368854E+00 ( -3.725eV) + -0.1424243E+00 ( -3.876eV) + -0.1750560E+00 ( -4.764eV) + -0.2282134E+00 ( -6.210eV) + -0.2523100E+00 ( -6.866eV) + -0.2840595E+00 ( -7.730eV) + -0.3135853E+00 ( -8.533eV) + -0.3992003E+00 ( -10.863eV) + + Total PSPW energy : -0.2085215833E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304998E+01 + main loop : 0.127826E+02 + epilogue : 0.371430E-01 + total : 0.158697E+02 + cputime/step: 0.159782E+00 ( 80 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.999587E-01 0.124948E-02 + dot products : 0.256181E+01 0.320226E-01 + geodesic : 0.240172E+01 0.300214E-01 + ffm_dgemm : 0.403009E+00 0.503762E-02 + fmf_dgemm : 0.175680E+01 0.219600E-01 + m_diagonalize : 0.404375E-01 0.505468E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281847E+00 0.352308E-02 + local pseudopotentials : 0.579119E-03 0.723898E-05 + non-local pseudopotentials : 0.328719E+01 0.410899E-01 + hartree potentials : 0.124767E-01 0.155959E-03 + ion-ion interaction : 0.118308E+01 0.147885E-01 + structure factors : 0.969214E-01 0.121152E-02 + phase factors : 0.689030E-04 0.861287E-06 + masking and packing : 0.354212E+00 0.442765E-02 + queue fft : 0.370784E+01 0.463479E-01 + queue fft (serial) : 0.199642E+01 0.249553E-01 + queue fft (message passing): 0.139319E+01 0.174149E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995945140653 48.00000000000000 4.0548593474909467E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.680 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.998 beta= 97.963 gamma= 88.935 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64160028 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231915E+03 -0.43233E-05 0.72942E-03 + 20 -0.2085231993E+03 -0.56159E-07 0.17676E-06 + 30 -0.2085231994E+03 -0.21885E-08 0.31602E-08 + 40 -0.2085231994E+03 -0.86362E-09 0.71758E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231994E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412600558E+02 ( 0.50263E+00/electron) + hartree energy : 0.4606361098E+02 ( 0.95966E+00/electron) + exc-corr energy : -0.5250652720E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019683204E+03 ( -0.96175E+01/ion) + + kinetic (planewave) : 0.1474837713E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1443104688E+03 ( -0.30065E+01/electron) + V_nl (planewave) : -0.3285265224E+01 ( -0.68443E-01/electron) + V_Coul (planewave) : 0.9212722197E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6788925366E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364158622E+00 + + orbital energies: + 0.7049762E+00 ( 19.184eV) + 0.6118234E+00 ( 16.649eV) + 0.5779290E+00 ( 15.726eV) + 0.5629217E+00 ( 15.318eV) + 0.5564323E+00 ( 15.141eV) + 0.5470859E+00 ( 14.887eV) + 0.5415484E+00 ( 14.736eV) + 0.5406144E+00 ( 14.711eV) + 0.5279713E+00 ( 14.367eV) + 0.5145015E+00 ( 14.000eV) + 0.5049398E+00 ( 13.740eV) + 0.4964673E+00 ( 13.510eV) + 0.4709032E+00 ( 12.814eV) + 0.4644722E+00 ( 12.639eV) + 0.4628864E+00 ( 12.596eV) + 0.4298652E+00 ( 11.697eV) + 0.4254765E+00 ( 11.578eV) + 0.4179689E+00 ( 11.374eV) + 0.4019371E+00 ( 10.937eV) + 0.3875213E+00 ( 10.545eV) + 0.3603229E+00 ( 9.805eV) + 0.3534763E+00 ( 9.619eV) + 0.3413503E+00 ( 9.289eV) + 0.3262283E+00 ( 8.877eV) + 0.3204950E+00 ( 8.721eV) + 0.3199522E+00 ( 8.706eV) + 0.3155400E+00 ( 8.586eV) + 0.2988526E+00 ( 8.132eV) + 0.2729794E+00 ( 7.428eV) + 0.2336287E+00 ( 6.357eV) + 0.2120148E+00 ( 5.769eV) + 0.2030909E+00 ( 5.526eV) + 0.1852247E+00 ( 5.040eV) + 0.1820831E+00 ( 4.955eV) + 0.1654296E+00 ( 4.502eV) + 0.1521359E+00 ( 4.140eV) + -0.5904509E-01 ( -1.607eV) + -0.9419254E-01 ( -2.563eV) + -0.1141062E+00 ( -3.105eV) + -0.1276658E+00 ( -3.474eV) + -0.1370045E+00 ( -3.728eV) + -0.1421544E+00 ( -3.868eV) + -0.1752958E+00 ( -4.770eV) + -0.2283346E+00 ( -6.213eV) + -0.2522867E+00 ( -6.865eV) + -0.2841057E+00 ( -7.731eV) + -0.3145018E+00 ( -8.558eV) + -0.3993507E+00 ( -10.867eV) + + Total PSPW energy : -0.2085231994E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305803E+01 + main loop : 0.123950E+02 + epilogue : 0.369680E-01 + total : 0.154900E+02 + cputime/step: 0.158910E+00 ( 78 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.975866E-01 0.125111E-02 + dot products : 0.241810E+01 0.310012E-01 + geodesic : 0.217720E+01 0.279128E-01 + ffm_dgemm : 0.394016E+00 0.505148E-02 + fmf_dgemm : 0.171310E+01 0.219628E-01 + m_diagonalize : 0.392382E-01 0.503054E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275896E+00 0.353712E-02 + local pseudopotentials : 0.583172E-03 0.747656E-05 + non-local pseudopotentials : 0.322037E+01 0.412868E-01 + hartree potentials : 0.122414E-01 0.156941E-03 + ion-ion interaction : 0.118810E+01 0.152320E-01 + structure factors : 0.963864E-01 0.123572E-02 + phase factors : 0.829697E-04 0.106371E-05 + masking and packing : 0.348232E+00 0.446451E-02 + queue fft : 0.364024E+01 0.466697E-01 + queue fft (serial) : 0.195398E+01 0.250511E-01 + queue fft (message passing): 0.137358E+01 0.176100E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990853951764 47.99999999999999 9.1460482359195794E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.717 0.123 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.357 0.640 9.628 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.010 0.573 -0.040 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 86.234 beta= 97.937 gamma= 88.952 + omega= 709.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64130030 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085147173E+03 -0.36754E-04 0.65489E-02 + 20 -0.2085147841E+03 -0.49694E-06 0.16973E-05 + 30 -0.2085147853E+03 -0.20695E-07 0.30599E-07 + 40 -0.2085147854E+03 -0.10301E-08 0.15279E-08 + 50 -0.2085147854E+03 -0.62948E-09 0.27841E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:08:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085147854E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2409310505E+02 ( 0.50194E+00/electron) + hartree energy : 0.4612736812E+02 ( 0.96099E+00/electron) + exc-corr energy : -0.5250934300E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018642615E+03 ( -0.96126E+01/ion) + + kinetic (planewave) : 0.1474937726E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1444751493E+03 ( -0.30099E+01/electron) + V_nl (planewave) : -0.3287172318E+01 ( -0.68483E-01/electron) + V_Coul (planewave) : 0.9225473625E+02 ( 0.19220E+01/electron) + V_xc. (planewave) : -0.6789308220E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8366500184E+00 + + orbital energies: + 0.7050865E+00 ( 19.187eV) + 0.6131670E+00 ( 16.685eV) + 0.5774562E+00 ( 15.714eV) + 0.5632546E+00 ( 15.327eV) + 0.5561335E+00 ( 15.133eV) + 0.5492451E+00 ( 14.946eV) + 0.5402175E+00 ( 14.700eV) + 0.5386577E+00 ( 14.658eV) + 0.5267374E+00 ( 14.333eV) + 0.5139050E+00 ( 13.984eV) + 0.5041121E+00 ( 13.718eV) + 0.4967408E+00 ( 13.517eV) + 0.4716070E+00 ( 12.833eV) + 0.4644092E+00 ( 12.637eV) + 0.4615276E+00 ( 12.559eV) + 0.4288405E+00 ( 11.669eV) + 0.4263243E+00 ( 11.601eV) + 0.4166923E+00 ( 11.339eV) + 0.4019554E+00 ( 10.938eV) + 0.3861243E+00 ( 10.507eV) + 0.3597963E+00 ( 9.791eV) + 0.3531498E+00 ( 9.610eV) + 0.3422704E+00 ( 9.314eV) + 0.3252679E+00 ( 8.851eV) + 0.3206168E+00 ( 8.724eV) + 0.3199218E+00 ( 8.706eV) + 0.3150076E+00 ( 8.572eV) + 0.2987190E+00 ( 8.129eV) + 0.2729826E+00 ( 7.428eV) + 0.2328100E+00 ( 6.335eV) + 0.2133509E+00 ( 5.806eV) + 0.2029341E+00 ( 5.522eV) + 0.1859933E+00 ( 5.061eV) + 0.1820865E+00 ( 4.955eV) + 0.1644071E+00 ( 4.474eV) + 0.1504809E+00 ( 4.095eV) + -0.6051696E-01 ( -1.647eV) + -0.9528752E-01 ( -2.593eV) + -0.1141284E+00 ( -3.106eV) + -0.1276504E+00 ( -3.474eV) + -0.1375173E+00 ( -3.742eV) + -0.1413679E+00 ( -3.847eV) + -0.1761256E+00 ( -4.793eV) + -0.2287384E+00 ( -6.224eV) + -0.2523028E+00 ( -6.866eV) + -0.2842846E+00 ( -7.736eV) + -0.3175440E+00 ( -8.641eV) + -0.3999728E+00 ( -10.884eV) + + Total PSPW energy : -0.2085147854E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307402E+01 + main loop : 0.147542E+02 + epilogue : 0.381389E-01 + total : 0.178663E+02 + cputime/step: 0.158647E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115857E+00 0.124578E-02 + dot products : 0.286700E+01 0.308279E-01 + geodesic : 0.258621E+01 0.278087E-01 + ffm_dgemm : 0.487223E+00 0.523896E-02 + fmf_dgemm : 0.204546E+01 0.219942E-01 + m_diagonalize : 0.490584E-01 0.527510E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.329552E+00 0.354357E-02 + local pseudopotentials : 0.572920E-03 0.616043E-05 + non-local pseudopotentials : 0.374686E+01 0.402888E-01 + hartree potentials : 0.147271E-01 0.158356E-03 + ion-ion interaction : 0.148810E+01 0.160011E-01 + structure factors : 0.116947E+00 0.125749E-02 + phase factors : 0.629425E-04 0.676801E-06 + masking and packing : 0.412667E+00 0.443728E-02 + queue fft : 0.432116E+01 0.464641E-01 + queue fft (serial) : 0.234075E+01 0.251694E-01 + queue fft (message passing): 0.160767E+01 0.172868E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:08:02 2011 <<< +warning: line search wanted E= -208.521015 found E= -208.505216 Flipped sign to alpha=-0.11 -------- Step 100 @@ -127512,44 +143353,44 @@ warning: line search wanted E= -208.507165 found E= -208.500851 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97425417 5.51649761 3.05500745 - 2 Si 14.0000 4.37587939 6.31806478 6.56427352 - 3 Si 14.0000 1.97641301 10.00446329 3.33457226 - 4 Si 14.0000 3.37372055 1.83009909 6.28470870 + 1 Si 14.0000 0.98488486 5.47929365 3.02480105 + 2 Si 14.0000 4.37078152 6.29183519 6.60012481 + 3 Si 14.0000 1.96990073 10.00499309 3.34548254 + 4 Si 14.0000 3.38576565 1.76613575 6.27944331 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23167428 9.16257634 8.73066052 - 7 Mg 12.0000 4.11845929 2.67198605 0.88862044 - 8 O 8.0000 0.11050191 8.30928970 1.63637651 - 9 O 8.0000 5.23963165 3.52527269 7.98290445 - 10 O 8.0000 3.49001893 7.26626727 3.45136776 - 11 O 8.0000 1.86011463 4.56829511 6.16791321 - 12 O 8.0000 0.58325514 5.83567901 9.57277194 - 13 O 8.0000 4.76687842 5.99888337 0.04650903 - 14 O 8.0000 1.26938545 2.12472527 2.33502317 - 15 O 8.0000 4.08074811 9.70983712 7.28425780 - 16 O 8.0000 4.60172440 11.32948901 3.57846313 - 17 O 8.0000 0.74840916 0.50507338 6.04081783 - 18 O 8.0000 0.13164059 7.73314201 5.60391333 - 19 O 8.0000 5.21849297 4.10142037 4.01536764 - 20 H 1.0000 5.56545366 9.28869357 4.85910153 - 21 H 1.0000 -0.21532010 2.54586882 4.76017943 + 6 Mg 12.0000 1.26264891 9.12694001 8.75867315 + 7 Mg 12.0000 4.09301748 2.64418882 0.86625271 + 8 O 8.0000 0.10185460 8.30375659 1.66702074 + 9 O 8.0000 5.25381178 3.46737225 7.95790512 + 10 O 8.0000 3.44711886 7.25615204 3.49574293 + 11 O 8.0000 1.90854753 4.51497679 6.12918293 + 12 O 8.0000 0.60677231 5.79803688 9.55395765 + 13 O 8.0000 4.74889407 5.97309196 0.07096821 + 14 O 8.0000 1.27303893 2.10266313 2.34024676 + 15 O 8.0000 4.08262745 9.66846571 7.28467909 + 16 O 8.0000 4.60667086 11.30973155 3.58815958 + 17 O 8.0000 0.74899552 0.46139729 6.03676628 + 18 O 8.0000 0.14286142 7.68425755 5.65928508 + 19 O 8.0000 5.21280496 4.08687128 3.96564078 + 20 H 1.0000 5.61675892 9.19423803 4.87305646 + 21 H 1.0000 -0.26109254 2.57689081 4.75186940 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.649 beta= 98.004 gamma= 88.873 - omega= 708.9 + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.680 9.625 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.998 beta= 97.963 gamma= 88.935 + omega= 709.1 reciprocal lattice vectors in a.u. - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > + b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > b3=< 0.000 0.000 0.653 > Atomic Mass @@ -127589,76262 +143430,7 @@ warning: line search wanted E= -208.507165 found E= -208.500851 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:04 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.649 beta= 98.004 gamma= 88.873 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227831 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071460E+03 -0.35379E-09 0.30351E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071460E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419305885E+02 ( 0.50402E+00/electron) - hartree energy : 0.4589248851E+02 ( 0.95609E+00/electron) - exc-corr energy : -0.5249509236E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021862389E+03 ( -0.96279E+01/ion) - - kinetic (planewave) : 0.1473870773E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438654222E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239958381E+01 ( -0.67499E-01/electron) - V_Coul (planewave) : 0.9178497702E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787361489E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358535952E+00 - - orbital energies: - 0.7056715E+00 ( 19.202eV) - 0.6078158E+00 ( 16.540eV) - 0.5787067E+00 ( 15.748eV) - 0.5623085E+00 ( 15.301eV) - 0.5574181E+00 ( 15.168eV) - 0.5454287E+00 ( 14.842eV) - 0.5443583E+00 ( 14.813eV) - 0.5442396E+00 ( 14.810eV) - 0.5299980E+00 ( 14.422eV) - 0.5145072E+00 ( 14.001eV) - 0.5066849E+00 ( 13.788eV) - 0.4943481E+00 ( 13.452eV) - 0.4721270E+00 ( 12.847eV) - 0.4660768E+00 ( 12.683eV) - 0.4623499E+00 ( 12.581eV) - 0.4340968E+00 ( 11.812eV) - 0.4242297E+00 ( 11.544eV) - 0.4193133E+00 ( 11.410eV) - 0.4027753E+00 ( 10.960eV) - 0.3918561E+00 ( 10.663eV) - 0.3616711E+00 ( 9.842eV) - 0.3546792E+00 ( 9.651eV) - 0.3389224E+00 ( 9.223eV) - 0.3283829E+00 ( 8.936eV) - 0.3206265E+00 ( 8.725eV) - 0.3189879E+00 ( 8.680eV) - 0.3156819E+00 ( 8.590eV) - 0.2986691E+00 ( 8.127eV) - 0.2740073E+00 ( 7.456eV) - 0.2346345E+00 ( 6.385eV) - 0.2087792E+00 ( 5.681eV) - 0.2041290E+00 ( 5.555eV) - 0.1821795E+00 ( 4.957eV) - 0.1814608E+00 ( 4.938eV) - 0.1697542E+00 ( 4.619eV) - 0.1569882E+00 ( 4.272eV) - -0.5637970E-01 ( -1.534eV) - -0.9208181E-01 ( -2.506eV) - -0.1159460E+00 ( -3.155eV) - -0.1296826E+00 ( -3.529eV) - -0.1360557E+00 ( -3.702eV) - -0.1437737E+00 ( -3.912eV) - -0.1731251E+00 ( -4.711eV) - -0.2269318E+00 ( -6.175eV) - -0.2526765E+00 ( -6.876eV) - -0.2845967E+00 ( -7.744eV) - -0.3077486E+00 ( -8.374eV) - -0.3983366E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071460E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00381 -0.00134 0.00152 ) - 2 Si ( 0.00381 0.00134 -0.00152 ) - 3 Si ( 0.00221 -0.00308 -0.00002 ) - 4 Si ( -0.00221 0.00308 0.00002 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00122 -0.00379 -0.00397 ) - 7 Mg ( 0.00122 0.00379 0.00397 ) - 8 O ( 0.00029 0.00015 0.00239 ) - 9 O ( -0.00029 -0.00015 -0.00239 ) - 10 O ( 0.00208 0.00348 -0.00186 ) - 11 O ( -0.00208 -0.00348 0.00186 ) - 12 O ( 0.00008 0.00943 -0.00232 ) - 13 O ( -0.00008 -0.00943 0.00232 ) - 14 O ( -0.00185 0.00918 -0.00075 ) - 15 O ( 0.00185 -0.00918 0.00075 ) - 16 O ( -0.00237 -0.00239 0.00194 ) - 17 O ( 0.00237 0.00239 -0.00194 ) - 18 O ( -0.00043 -0.00648 0.00419 ) - 19 O ( 0.00043 0.00648 -0.00419 ) - 20 H ( 0.00059 0.00047 0.00124 ) - 21 H ( -0.00059 -0.00047 -0.00124 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.264486E-01 - |F|/nion = 0.125946E-02 - max|Fatom|= 0.970844E-02 ( 0.499eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00450 -0.00537 0.00537 ) - ( -0.01068 0.00659 -0.01273 ) - ( 0.00777 -0.01130 0.00047 ) - =================================================== - |S| = 0.24200E-01 - pressure = 0.385E-02 au - = 0.113E+01 Mbar - = 0.113E+03 GPa - = 0.112E+07 atm - - - dE/da = 0.00428 - dE/db = 0.00659 - dE/dc = -0.00126 - dE/dalpha = 0.12510 - dE/dbeta = -0.05243 - dE/dgamma = 0.07653 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220272E+00 - main loop : 0.554658E+01 - epilogue : 0.356309E-01 - total : 0.580248E+01 - cputime/step: 0.138664E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.330696E-01 0.826740E-02 - dot products : 0.330372E+00 0.825930E-01 - geodesic : 0.428853E-01 0.107213E-01 - ffm_dgemm : 0.134161E-01 0.335401E-02 - fmf_dgemm : 0.394762E-01 0.986904E-02 - m_diagonalize : 0.237799E-02 0.594497E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141323E-01 0.353307E-02 - local pseudopotentials : 0.504208E-02 0.126052E-02 - non-local pseudopotentials : 0.539949E+00 0.134987E+00 - hartree potentials : 0.607967E-03 0.151992E-03 - ion-ion interaction : 0.124100E+01 0.310249E+00 - structure factors : 0.315409E-01 0.788522E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.441275E-01 0.110319E-01 - queue fft : 0.182477E+00 0.456193E-01 - queue fft (serial) : 0.100072E+00 0.250180E-01 - queue fft (message passing): 0.675561E-01 0.168890E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:10 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 100 -208.50714604 -1.9D-05 0.12510 0.03796 0.00002 0.00013 5662.3 - ok ok - - Forcing step in negative mode 1 eval=-1.9D+00 grad= 2.4D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982839399979 48.00000000000000 1.7160600020815764E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.156 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.405 0.784 9.611 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.959 c= 9.745 - alpha= 85.386 beta= 98.180 gamma= 88.668 - omega= 707.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64202958 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084967424E+03 -0.14340E-04 0.14444E-02 - 20 -0.2084967672E+03 -0.21387E-06 0.67760E-06 - 30 -0.2084967677E+03 -0.80479E-08 0.20727E-07 - 40 -0.2084967677E+03 -0.82605E-09 0.50915E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084967677E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2433688826E+02 ( 0.50702E+00/electron) - hartree energy : 0.4589368428E+02 ( 0.95612E+00/electron) - exc-corr energy : -0.5251875220E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2023253822E+03 ( -0.96345E+01/ion) - - kinetic (planewave) : 0.1474925582E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1437832029E+03 ( -0.29955E+01/electron) - V_nl (planewave) : -0.3255672942E+01 ( -0.67827E-01/electron) - V_Coul (planewave) : 0.9178736856E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6790416271E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8349958225E+00 - - orbital energies: - 0.7071495E+00 ( 19.243eV) - 0.6097365E+00 ( 16.592eV) - 0.5807047E+00 ( 15.802eV) - 0.5651454E+00 ( 15.379eV) - 0.5604264E+00 ( 15.250eV) - 0.5470218E+00 ( 14.885eV) - 0.5464155E+00 ( 14.869eV) - 0.5455889E+00 ( 14.846eV) - 0.5322548E+00 ( 14.484eV) - 0.5172710E+00 ( 14.076eV) - 0.5083151E+00 ( 13.832eV) - 0.4950282E+00 ( 13.471eV) - 0.4735661E+00 ( 12.886eV) - 0.4674370E+00 ( 12.720eV) - 0.4636520E+00 ( 12.617eV) - 0.4356291E+00 ( 11.854eV) - 0.4253394E+00 ( 11.574eV) - 0.4220455E+00 ( 11.485eV) - 0.4039634E+00 ( 10.992eV) - 0.3933727E+00 ( 10.704eV) - 0.3632957E+00 ( 9.886eV) - 0.3554675E+00 ( 9.673eV) - 0.3405633E+00 ( 9.267eV) - 0.3303394E+00 ( 8.989eV) - 0.3213631E+00 ( 8.745eV) - 0.3200771E+00 ( 8.710eV) - 0.3174350E+00 ( 8.638eV) - 0.2999510E+00 ( 8.162eV) - 0.2756208E+00 ( 7.500eV) - 0.2362524E+00 ( 6.429eV) - 0.2091525E+00 ( 5.691eV) - 0.2055621E+00 ( 5.594eV) - 0.1832667E+00 ( 4.987eV) - 0.1831288E+00 ( 4.983eV) - 0.1701696E+00 ( 4.631eV) - 0.1577576E+00 ( 4.293eV) - -0.5418014E-01 ( -1.474eV) - -0.8952159E-01 ( -2.436eV) - -0.1141088E+00 ( -3.105eV) - -0.1278043E+00 ( -3.478eV) - -0.1339126E+00 ( -3.644eV) - -0.1430789E+00 ( -3.893eV) - -0.1724567E+00 ( -4.693eV) - -0.2261426E+00 ( -6.154eV) - -0.2516964E+00 ( -6.849eV) - -0.2841186E+00 ( -7.731eV) - -0.3061737E+00 ( -8.331eV) - -0.3978271E+00 ( -10.826eV) - - Total PSPW energy : -0.2084967677E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307999E+01 - main loop : 0.122796E+02 - epilogue : 0.355630E-01 - total : 0.153952E+02 - cputime/step: 0.147947E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101957E+00 0.122839E-02 - dot products : 0.222997E+01 0.268671E-01 - geodesic : 0.221987E+01 0.267454E-01 - ffm_dgemm : 0.447686E+00 0.539381E-02 - fmf_dgemm : 0.178129E+01 0.214613E-01 - m_diagonalize : 0.438340E-01 0.528120E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293699E+00 0.353854E-02 - local pseudopotentials : 0.700951E-03 0.844519E-05 - non-local pseudopotentials : 0.287304E+01 0.346150E-01 - hartree potentials : 0.116737E-01 0.140647E-03 - ion-ion interaction : 0.118199E+01 0.142409E-01 - structure factors : 0.904868E-01 0.109020E-02 - phase factors : 0.612736E-04 0.738236E-06 - masking and packing : 0.416747E+00 0.502104E-02 - queue fft : 0.391239E+01 0.471373E-01 - queue fft (serial) : 0.212251E+01 0.255724E-01 - queue fft (message passing): 0.148980E+01 0.179494E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:25 2011 <<< - Line search: - step= 1.00 grad=-1.4D-03 hess= 1.2D-02 energy= -208.496768 mode=bracket - new step= 0.06 predicted energy= -208.507189 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992088419217 48.00000000000000 7.9115807828600282E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.742 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.633 beta= 98.015 gamma= 88.860 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084993413E+03 -0.12585E-04 0.12884E-02 - 20 -0.2084993631E+03 -0.18037E-06 0.59576E-06 - 30 -0.2084993635E+03 -0.66520E-08 0.17199E-07 - 40 -0.2084993635E+03 -0.96449E-09 0.42633E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084993635E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420276792E+02 ( 0.50422E+00/electron) - hartree energy : 0.4588592739E+02 ( 0.95596E+00/electron) - exc-corr energy : -0.5249500135E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021946356E+03 ( -0.96283E+01/ion) - - kinetic (planewave) : 0.1473731703E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438398768E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3228947400E+01 ( -0.67270E-01/electron) - V_Coul (planewave) : 0.9177185478E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6787343293E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357722245E+00 - - orbital energies: - 0.7057363E+00 ( 19.204eV) - 0.6077332E+00 ( 16.537eV) - 0.5787105E+00 ( 15.748eV) - 0.5626484E+00 ( 15.311eV) - 0.5581220E+00 ( 15.187eV) - 0.5455663E+00 ( 14.846eV) - 0.5445395E+00 ( 14.818eV) - 0.5442616E+00 ( 14.810eV) - 0.5301505E+00 ( 14.426eV) - 0.5146189E+00 ( 14.004eV) - 0.5067920E+00 ( 13.791eV) - 0.4943438E+00 ( 13.452eV) - 0.4721286E+00 ( 12.847eV) - 0.4664560E+00 ( 12.693eV) - 0.4623339E+00 ( 12.581eV) - 0.4342488E+00 ( 11.817eV) - 0.4243576E+00 ( 11.547eV) - 0.4197417E+00 ( 11.422eV) - 0.4028103E+00 ( 10.961eV) - 0.3919550E+00 ( 10.666eV) - 0.3618232E+00 ( 9.846eV) - 0.3548412E+00 ( 9.656eV) - 0.3389823E+00 ( 9.224eV) - 0.3285182E+00 ( 8.940eV) - 0.3206504E+00 ( 8.725eV) - 0.3190532E+00 ( 8.682eV) - 0.3158006E+00 ( 8.593eV) - 0.2987440E+00 ( 8.129eV) - 0.2743087E+00 ( 7.464eV) - 0.2347465E+00 ( 6.388eV) - 0.2087721E+00 ( 5.681eV) - 0.2042312E+00 ( 5.557eV) - 0.1822077E+00 ( 4.958eV) - 0.1815148E+00 ( 4.939eV) - 0.1698252E+00 ( 4.621eV) - 0.1571023E+00 ( 4.275eV) - -0.5622028E-01 ( -1.530eV) - -0.9202829E-01 ( -2.504eV) - -0.1159020E+00 ( -3.154eV) - -0.1296428E+00 ( -3.528eV) - -0.1360003E+00 ( -3.701eV) - -0.1438110E+00 ( -3.913eV) - -0.1731724E+00 ( -4.712eV) - -0.2269624E+00 ( -6.176eV) - -0.2526638E+00 ( -6.875eV) - -0.2846372E+00 ( -7.745eV) - -0.3076157E+00 ( -8.371eV) - -0.3983364E+00 ( -10.839eV) - - Total PSPW energy : -0.2084993635E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308751E+01 - main loop : 0.121240E+02 - epilogue : 0.386970E-01 - total : 0.152502E+02 - cputime/step: 0.147854E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103638E+00 0.126387E-02 - dot products : 0.215268E+01 0.262521E-01 - geodesic : 0.224831E+01 0.274184E-01 - ffm_dgemm : 0.448472E+00 0.546917E-02 - fmf_dgemm : 0.176484E+01 0.215224E-01 - m_diagonalize : 0.434153E-01 0.529455E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290735E+00 0.354555E-02 - local pseudopotentials : 0.555992E-03 0.678039E-05 - non-local pseudopotentials : 0.268965E+01 0.328006E-01 - hartree potentials : 0.110340E-01 0.134561E-03 - ion-ion interaction : 0.118205E+01 0.144153E-01 - structure factors : 0.876455E-01 0.106885E-02 - phase factors : 0.569820E-04 0.694903E-06 - masking and packing : 0.442731E+00 0.539916E-02 - queue fft : 0.396220E+01 0.483195E-01 - queue fft (serial) : 0.212457E+01 0.259094E-01 - queue fft (message passing): 0.154577E+01 0.188509E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.645 beta= 98.007 gamma= 88.870 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227438 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008179E+03 -0.53831E-07 0.40746E-05 - 20 -0.2085008180E+03 -0.98288E-09 0.27114E-08 - 30 -0.2085008180E+03 -0.62546E-09 0.34953E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008180E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419619183E+02 ( 0.50409E+00/electron) - hartree energy : 0.4588687661E+02 ( 0.95598E+00/electron) - exc-corr energy : -0.5249419225E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021883376E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473724885E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438464178E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231235390E+01 ( -0.67317E-01/electron) - V_Coul (planewave) : 0.9177375322E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6787239670E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358160870E+00 - - orbital energies: - 0.7056750E+00 ( 19.203eV) - 0.6076501E+00 ( 16.535eV) - 0.5786544E+00 ( 15.746eV) - 0.5625438E+00 ( 15.308eV) - 0.5580375E+00 ( 15.185eV) - 0.5455131E+00 ( 14.844eV) - 0.5444697E+00 ( 14.816eV) - 0.5442126E+00 ( 14.809eV) - 0.5299297E+00 ( 14.420eV) - 0.5144944E+00 ( 14.000eV) - 0.5067158E+00 ( 13.789eV) - 0.4943066E+00 ( 13.451eV) - 0.4720630E+00 ( 12.846eV) - 0.4664040E+00 ( 12.692eV) - 0.4622819E+00 ( 12.579eV) - 0.4341938E+00 ( 11.815eV) - 0.4242888E+00 ( 11.546eV) - 0.4196464E+00 ( 11.419eV) - 0.4027688E+00 ( 10.960eV) - 0.3918086E+00 ( 10.662eV) - 0.3617618E+00 ( 9.844eV) - 0.3548049E+00 ( 9.655eV) - 0.3389033E+00 ( 9.222eV) - 0.3284217E+00 ( 8.937eV) - 0.3206361E+00 ( 8.725eV) - 0.3190007E+00 ( 8.681eV) - 0.3157215E+00 ( 8.591eV) - 0.2986987E+00 ( 8.128eV) - 0.2741043E+00 ( 7.459eV) - 0.2346651E+00 ( 6.386eV) - 0.2087577E+00 ( 5.681eV) - 0.2041588E+00 ( 5.555eV) - 0.1821346E+00 ( 4.956eV) - 0.1814199E+00 ( 4.937eV) - 0.1697878E+00 ( 4.620eV) - 0.1570831E+00 ( 4.274eV) - -0.5630331E-01 ( -1.532eV) - -0.9214353E-01 ( -2.507eV) - -0.1159704E+00 ( -3.156eV) - -0.1297243E+00 ( -3.530eV) - -0.1360887E+00 ( -3.703eV) - -0.1438303E+00 ( -3.914eV) - -0.1731835E+00 ( -4.713eV) - -0.2269895E+00 ( -6.177eV) - -0.2527016E+00 ( -6.876eV) - -0.2846585E+00 ( -7.746eV) - -0.3076731E+00 ( -8.372eV) - -0.3983556E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008180E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307179E+01 - main loop : 0.786256E+01 - epilogue : 0.364091E-01 - total : 0.109708E+02 - cputime/step: 0.154168E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.629961E-01 0.123522E-02 - dot products : 0.142954E+01 0.280303E-01 - geodesic : 0.139692E+01 0.273905E-01 - ffm_dgemm : 0.254412E+00 0.498846E-02 - fmf_dgemm : 0.106194E+01 0.208224E-01 - m_diagonalize : 0.252671E-01 0.495434E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180403E+00 0.353732E-02 - local pseudopotentials : 0.578880E-03 0.113506E-04 - non-local pseudopotentials : 0.188160E+01 0.368941E-01 - hartree potentials : 0.706029E-02 0.138437E-03 - ion-ion interaction : 0.887204E+00 0.173962E-01 - structure factors : 0.648980E-01 0.127251E-02 - phase factors : 0.619888E-04 0.121547E-05 - masking and packing : 0.258446E+00 0.506757E-02 - queue fft : 0.239040E+01 0.468706E-01 - queue fft (serial) : 0.130918E+01 0.256702E-01 - queue fft (message passing): 0.896063E+00 0.175699E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.653 beta= 98.001 gamma= 88.876 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228224 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071239E+03 -0.14341E-06 0.12149E-04 - 20 -0.2085071242E+03 -0.29260E-08 0.54501E-08 - 30 -0.2085071242E+03 -0.74172E-09 0.11282E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071242E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419093968E+02 ( 0.50398E+00/electron) - hartree energy : 0.4589233202E+02 ( 0.95609E+00/electron) - exc-corr energy : -0.5249470627E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021841405E+03 ( -0.96278E+01/ion) - - kinetic (planewave) : 0.1473850714E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438662020E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239478836E+01 ( -0.67489E-01/electron) - V_Coul (planewave) : 0.9178466403E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787311491E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358657397E+00 - - orbital energies: - 0.7056485E+00 ( 19.202eV) - 0.6077847E+00 ( 16.539eV) - 0.5786786E+00 ( 15.747eV) - 0.5622706E+00 ( 15.300eV) - 0.5573874E+00 ( 15.167eV) - 0.5454049E+00 ( 14.841eV) - 0.5443295E+00 ( 14.812eV) - 0.5442177E+00 ( 14.809eV) - 0.5299644E+00 ( 14.421eV) - 0.5144666E+00 ( 13.999eV) - 0.5066604E+00 ( 13.787eV) - 0.4943338E+00 ( 13.452eV) - 0.4721039E+00 ( 12.847eV) - 0.4660583E+00 ( 12.682eV) - 0.4623283E+00 ( 12.581eV) - 0.4340757E+00 ( 11.812eV) - 0.4242162E+00 ( 11.544eV) - 0.4192770E+00 ( 11.409eV) - 0.4027584E+00 ( 10.960eV) - 0.3918336E+00 ( 10.662eV) - 0.3616497E+00 ( 9.841eV) - 0.3546712E+00 ( 9.651eV) - 0.3388965E+00 ( 9.222eV) - 0.3283532E+00 ( 8.935eV) - 0.3206173E+00 ( 8.725eV) - 0.3189698E+00 ( 8.680eV) - 0.3156547E+00 ( 8.589eV) - 0.2986493E+00 ( 8.127eV) - 0.2739884E+00 ( 7.456eV) - 0.2346105E+00 ( 6.384eV) - 0.2087724E+00 ( 5.681eV) - 0.2041088E+00 ( 5.554eV) - 0.1821643E+00 ( 4.957eV) - 0.1814330E+00 ( 4.937eV) - 0.1697492E+00 ( 4.619eV) - 0.1569773E+00 ( 4.272eV) - -0.5641373E-01 ( -1.535eV) - -0.9212260E-01 ( -2.507eV) - -0.1159750E+00 ( -3.156eV) - -0.1297129E+00 ( -3.530eV) - -0.1360892E+00 ( -3.703eV) - -0.1437851E+00 ( -3.913eV) - -0.1731364E+00 ( -4.711eV) - -0.2269448E+00 ( -6.176eV) - -0.2526921E+00 ( -6.876eV) - -0.2846048E+00 ( -7.745eV) - -0.3077726E+00 ( -8.375eV) - -0.3983449E+00 ( -10.840eV) - - Total PSPW energy : -0.2085071242E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307784E+01 - main loop : 0.832048E+01 - epilogue : 0.354149E-01 - total : 0.114337E+02 - cputime/step: 0.151281E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.679898E-01 0.123618E-02 - dot products : 0.150829E+01 0.274234E-01 - geodesic : 0.153817E+01 0.279667E-01 - ffm_dgemm : 0.297721E+00 0.541312E-02 - fmf_dgemm : 0.115971E+01 0.210857E-01 - m_diagonalize : 0.287204E-01 0.522189E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194675E+00 0.353954E-02 - local pseudopotentials : 0.679016E-03 0.123457E-04 - non-local pseudopotentials : 0.188836E+01 0.343339E-01 - hartree potentials : 0.747633E-02 0.135933E-03 - ion-ion interaction : 0.886591E+00 0.161198E-01 - structure factors : 0.647423E-01 0.117713E-02 - phase factors : 0.581741E-04 0.105771E-05 - masking and packing : 0.284485E+00 0.517246E-02 - queue fft : 0.259366E+01 0.471575E-01 - queue fft (serial) : 0.140192E+01 0.254895E-01 - queue fft (message passing): 0.995623E+00 0.181022E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995521286362 48.00000000000001 4.4787136381785331E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.645 beta= 98.007 gamma= 88.870 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227438 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008179E+03 -0.12353E-06 0.11690E-04 - 20 -0.2085008182E+03 -0.25118E-08 0.46180E-08 - 30 -0.2085008182E+03 -0.86912E-09 0.62772E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008182E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419611639E+02 ( 0.50409E+00/electron) - hartree energy : 0.4588675701E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5249420065E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021883839E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473725512E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438462403E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231301628E+01 ( -0.67319E-01/electron) - V_Coul (planewave) : 0.9177351402E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6787240696E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358166688E+00 - - orbital energies: - 0.7056786E+00 ( 19.203eV) - 0.6076494E+00 ( 16.535eV) - 0.5786526E+00 ( 15.746eV) - 0.5625436E+00 ( 15.308eV) - 0.5580367E+00 ( 15.185eV) - 0.5455111E+00 ( 14.844eV) - 0.5444683E+00 ( 14.816eV) - 0.5442107E+00 ( 14.809eV) - 0.5299289E+00 ( 14.420eV) - 0.5144953E+00 ( 14.000eV) - 0.5067155E+00 ( 13.789eV) - 0.4943067E+00 ( 13.451eV) - 0.4720606E+00 ( 12.846eV) - 0.4664025E+00 ( 12.692eV) - 0.4622819E+00 ( 12.579eV) - 0.4341914E+00 ( 11.815eV) - 0.4242889E+00 ( 11.546eV) - 0.4196460E+00 ( 11.419eV) - 0.4027680E+00 ( 10.960eV) - 0.3918063E+00 ( 10.662eV) - 0.3617610E+00 ( 9.844eV) - 0.3548059E+00 ( 9.655eV) - 0.3389048E+00 ( 9.222eV) - 0.3284220E+00 ( 8.937eV) - 0.3206355E+00 ( 8.725eV) - 0.3190005E+00 ( 8.681eV) - 0.3157200E+00 ( 8.591eV) - 0.2986972E+00 ( 8.128eV) - 0.2741040E+00 ( 7.459eV) - 0.2346655E+00 ( 6.386eV) - 0.2087574E+00 ( 5.681eV) - 0.2041562E+00 ( 5.555eV) - 0.1821340E+00 ( 4.956eV) - 0.1814202E+00 ( 4.937eV) - 0.1697854E+00 ( 4.620eV) - 0.1570810E+00 ( 4.274eV) - -0.5630351E-01 ( -1.532eV) - -0.9214501E-01 ( -2.507eV) - -0.1159701E+00 ( -3.156eV) - -0.1297234E+00 ( -3.530eV) - -0.1360905E+00 ( -3.703eV) - -0.1438304E+00 ( -3.914eV) - -0.1731857E+00 ( -4.713eV) - -0.2269911E+00 ( -6.177eV) - -0.2527017E+00 ( -6.876eV) - -0.2846599E+00 ( -7.746eV) - -0.3076771E+00 ( -8.372eV) - -0.3983571E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008182E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308124E+01 - main loop : 0.804806E+01 - epilogue : 0.363822E-01 - total : 0.111657E+02 - cputime/step: 0.151850E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.649636E-01 0.122573E-02 - dot products : 0.143714E+01 0.271158E-01 - geodesic : 0.136175E+01 0.256934E-01 - ffm_dgemm : 0.277505E+00 0.523594E-02 - fmf_dgemm : 0.113578E+01 0.214299E-01 - m_diagonalize : 0.275095E-01 0.519046E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187786E+00 0.354313E-02 - local pseudopotentials : 0.607014E-03 0.114531E-04 - non-local pseudopotentials : 0.195396E+01 0.368672E-01 - hartree potentials : 0.752091E-02 0.141904E-03 - ion-ion interaction : 0.886525E+00 0.167269E-01 - structure factors : 0.648911E-01 0.122436E-02 - phase factors : 0.541210E-04 0.102115E-05 - masking and packing : 0.265724E+00 0.501366E-02 - queue fft : 0.247165E+01 0.466348E-01 - queue fft (serial) : 0.135423E+01 0.255515E-01 - queue fft (message passing): 0.925158E+00 0.174558E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:14 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:14 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.645 beta= 98.007 gamma= 88.870 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227438 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008186E+03 -0.25503E-09 0.36231E-07 - 20 -0.2085008186E+03 -0.18007E-09 0.13977E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008186E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419604501E+02 ( 0.50408E+00/electron) - hartree energy : 0.4588659790E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5249421882E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021884762E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473726144E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438460272E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231308659E+01 ( -0.67319E-01/electron) - V_Coul (planewave) : 0.9177319579E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6787242938E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358172235E+00 - - orbital energies: - 0.7056799E+00 ( 19.203eV) - 0.6076484E+00 ( 16.535eV) - 0.5786496E+00 ( 15.746eV) - 0.5625429E+00 ( 15.308eV) - 0.5580346E+00 ( 15.185eV) - 0.5455069E+00 ( 14.844eV) - 0.5444667E+00 ( 14.816eV) - 0.5442072E+00 ( 14.809eV) - 0.5299285E+00 ( 14.420eV) - 0.5144978E+00 ( 14.000eV) - 0.5067159E+00 ( 13.789eV) - 0.4943074E+00 ( 13.451eV) - 0.4720573E+00 ( 12.845eV) - 0.4664013E+00 ( 12.692eV) - 0.4622824E+00 ( 12.579eV) - 0.4341879E+00 ( 11.815eV) - 0.4242910E+00 ( 11.546eV) - 0.4196456E+00 ( 11.419eV) - 0.4027660E+00 ( 10.960eV) - 0.3918027E+00 ( 10.662eV) - 0.3617603E+00 ( 9.844eV) - 0.3548084E+00 ( 9.655eV) - 0.3389085E+00 ( 9.222eV) - 0.3284232E+00 ( 8.937eV) - 0.3206358E+00 ( 8.725eV) - 0.3190002E+00 ( 8.681eV) - 0.3157180E+00 ( 8.591eV) - 0.2986952E+00 ( 8.128eV) - 0.2741043E+00 ( 7.459eV) - 0.2346661E+00 ( 6.386eV) - 0.2087585E+00 ( 5.681eV) - 0.2041535E+00 ( 5.555eV) - 0.1821334E+00 ( 4.956eV) - 0.1814224E+00 ( 4.937eV) - 0.1697832E+00 ( 4.620eV) - 0.1570788E+00 ( 4.274eV) - -0.5630188E-01 ( -1.532eV) - -0.9214826E-01 ( -2.508eV) - -0.1159683E+00 ( -3.156eV) - -0.1297218E+00 ( -3.530eV) - -0.1360922E+00 ( -3.703eV) - -0.1438306E+00 ( -3.914eV) - -0.1731883E+00 ( -4.713eV) - -0.2269928E+00 ( -6.177eV) - -0.2527011E+00 ( -6.876eV) - -0.2846606E+00 ( -7.746eV) - -0.3076835E+00 ( -8.373eV) - -0.3983582E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008186E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221949E+00 - main loop : 0.435227E+01 - epilogue : 0.363450E-01 - total : 0.461056E+01 - cputime/step: 0.155438E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.372210E-01 0.132932E-02 - dot products : 0.704843E+00 0.251730E-01 - geodesic : 0.697257E+00 0.249020E-01 - ffm_dgemm : 0.142092E+00 0.507470E-02 - fmf_dgemm : 0.562375E+00 0.200848E-01 - m_diagonalize : 0.140219E-01 0.500781E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993450E-01 0.354803E-02 - local pseudopotentials : 0.629187E-03 0.224710E-04 - non-local pseudopotentials : 0.939920E+00 0.335686E-01 - hartree potentials : 0.351429E-02 0.125510E-03 - ion-ion interaction : 0.590934E+00 0.211048E-01 - structure factors : 0.376523E-01 0.134472E-02 - phase factors : 0.638962E-04 0.228201E-05 - masking and packing : 0.167896E+00 0.599629E-02 - queue fft : 0.137956E+01 0.492698E-01 - queue fft (serial) : 0.741331E+00 0.264761E-01 - queue fft (message passing): 0.540573E+00 0.193062E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:18 2011 <<< -warning: line search wanted E= -208.507189 found E= -208.499363 Giving up search, set alpha= 0.01 - - -------- - Step 101 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97410452 5.51665556 3.05499948 - 2 Si 14.0000 4.37570493 6.31839332 6.56421980 - 3 Si 14.0000 1.97631508 10.00458004 3.33455391 - 4 Si 14.0000 3.37349437 1.83046883 6.28466537 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23138288 9.16288703 8.73055784 - 7 Mg 12.0000 4.11842657 2.67216185 0.88866144 - 8 O 8.0000 0.11046395 8.30931442 1.63637277 - 9 O 8.0000 5.23934550 3.52573446 7.98284652 - 10 O 8.0000 3.48991021 7.26647841 3.45129264 - 11 O 8.0000 1.85989924 4.56857047 6.16792664 - 12 O 8.0000 0.58296621 5.83606798 9.57269243 - 13 O 8.0000 4.76684324 5.99898089 0.04652686 - 14 O 8.0000 1.26929597 2.12486192 2.33503230 - 15 O 8.0000 4.08051349 9.71018695 7.28418699 - 16 O 8.0000 4.60154485 11.32971480 3.57844439 - 17 O 8.0000 0.74826460 0.50533407 6.04077490 - 18 O 8.0000 0.13150610 7.73333191 5.60387152 - 19 O 8.0000 5.21830335 4.10171696 4.01534777 - 20 H 1.0000 5.56524204 9.28903072 4.85906160 - 21 H 1.0000 -0.21543259 2.54601816 4.76015768 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.005 gamma= 88.871 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.005 gamma= 88.871 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227634 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071566E+03 -0.12971E-06 0.11068E-04 - 20 -0.2085071569E+03 -0.24736E-08 0.45065E-08 - 30 -0.2085071569E+03 -0.88156E-09 0.59754E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071569E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419411720E+02 ( 0.50404E+00/electron) - hartree energy : 0.4589256548E+02 ( 0.95610E+00/electron) - exc-corr energy : -0.5249528566E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021872882E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473880893E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438650244E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3240213352E+01 ( -0.67504E-01/electron) - V_Coul (planewave) : 0.9178513095E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787386531E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358475415E+00 - - orbital energies: - 0.7056833E+00 ( 19.203eV) - 0.6078314E+00 ( 16.540eV) - 0.5787209E+00 ( 15.748eV) - 0.5623275E+00 ( 15.302eV) - 0.5574334E+00 ( 15.169eV) - 0.5454406E+00 ( 14.842eV) - 0.5443728E+00 ( 14.813eV) - 0.5442503E+00 ( 14.810eV) - 0.5300148E+00 ( 14.423eV) - 0.5145277E+00 ( 14.001eV) - 0.5066971E+00 ( 13.788eV) - 0.4943552E+00 ( 13.452eV) - 0.4721385E+00 ( 12.848eV) - 0.4660862E+00 ( 12.683eV) - 0.4623606E+00 ( 12.582eV) - 0.4341074E+00 ( 11.813eV) - 0.4242364E+00 ( 11.544eV) - 0.4193313E+00 ( 11.411eV) - 0.4027837E+00 ( 10.960eV) - 0.3918674E+00 ( 10.663eV) - 0.3616819E+00 ( 9.842eV) - 0.3546833E+00 ( 9.651eV) - 0.3389354E+00 ( 9.223eV) - 0.3283977E+00 ( 8.936eV) - 0.3206311E+00 ( 8.725eV) - 0.3189969E+00 ( 8.680eV) - 0.3156954E+00 ( 8.591eV) - 0.2986790E+00 ( 8.128eV) - 0.2740168E+00 ( 7.456eV) - 0.2346463E+00 ( 6.385eV) - 0.2087826E+00 ( 5.681eV) - 0.2041391E+00 ( 5.555eV) - 0.1821871E+00 ( 4.958eV) - 0.1814746E+00 ( 4.938eV) - 0.1697566E+00 ( 4.619eV) - 0.1569936E+00 ( 4.272eV) - -0.5636271E-01 ( -1.534eV) - -0.9206139E-01 ( -2.505eV) - -0.1159314E+00 ( -3.155eV) - -0.1296676E+00 ( -3.528eV) - -0.1360390E+00 ( -3.702eV) - -0.1437681E+00 ( -3.912eV) - -0.1731193E+00 ( -4.711eV) - -0.2269252E+00 ( -6.175eV) - -0.2526688E+00 ( -6.876eV) - -0.2845927E+00 ( -7.744eV) - -0.3077366E+00 ( -8.374eV) - -0.3983324E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071569E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00380 -0.00135 0.00151 ) - 2 Si ( 0.00380 0.00135 -0.00151 ) - 3 Si ( 0.00220 -0.00306 0.00000 ) - 4 Si ( -0.00220 0.00306 0.00000 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00121 -0.00377 -0.00396 ) - 7 Mg ( 0.00121 0.00377 0.00396 ) - 8 O ( 0.00027 0.00017 0.00237 ) - 9 O ( -0.00027 -0.00017 -0.00237 ) - 10 O ( 0.00208 0.00345 -0.00185 ) - 11 O ( -0.00208 -0.00345 0.00185 ) - 12 O ( 0.00008 0.00942 -0.00229 ) - 13 O ( -0.00008 -0.00942 0.00229 ) - 14 O ( -0.00185 0.00918 -0.00077 ) - 15 O ( 0.00185 -0.00918 0.00077 ) - 16 O ( -0.00235 -0.00239 0.00194 ) - 17 O ( 0.00235 0.00239 -0.00194 ) - 18 O ( -0.00043 -0.00646 0.00418 ) - 19 O ( 0.00043 0.00646 -0.00418 ) - 20 H ( 0.00059 0.00048 0.00124 ) - 21 H ( -0.00059 -0.00048 -0.00124 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.263886E-01 - |F|/nion = 0.125660E-02 - max|Fatom|= 0.969397E-02 ( 0.498eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00443 -0.00532 0.00532 ) - ( -0.01059 0.00653 -0.01266 ) - ( 0.00770 -0.01123 0.00043 ) - =================================================== - |S| = 0.24025E-01 - pressure = 0.380E-02 au - = 0.112E+01 Mbar - = 0.112E+03 GPa - = 0.110E+07 atm - - - dE/da = 0.00422 - dE/db = 0.00653 - dE/dc = -0.00129 - dE/dalpha = 0.12439 - dE/dbeta = -0.05196 - dE/dgamma = 0.07590 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307360E+01 - main loop : 0.126074E+02 - epilogue : 0.351591E-01 - total : 0.157161E+02 - cputime/step: 0.242450E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.888321E-01 0.170831E-02 - dot products : 0.168452E+01 0.323946E-01 - geodesic : 0.144176E+01 0.277262E-01 - ffm_dgemm : 0.273477E+00 0.525918E-02 - fmf_dgemm : 0.108379E+01 0.208421E-01 - m_diagonalize : 0.268073E-01 0.515525E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183900E+00 0.353653E-02 - local pseudopotentials : 0.490689E-02 0.943633E-04 - non-local pseudopotentials : 0.221072E+01 0.425139E-01 - hartree potentials : 0.748062E-02 0.143858E-03 - ion-ion interaction : 0.183240E+01 0.352385E-01 - structure factors : 0.811915E-01 0.156138E-02 - phase factors : 0.610352E-04 0.117375E-05 - masking and packing : 0.264417E+00 0.508494E-02 - queue fft : 0.239092E+01 0.459793E-01 - queue fft (serial) : 0.131134E+01 0.252181E-01 - queue fft (message passing): 0.891742E+00 0.171489E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:34 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 101 -208.50715685 -1.1D-05 0.12439 0.03784 0.00001 0.00007 5746.9 - ok ok - - Forcing step in negative mode 1 eval=-2.0D+00 grad= 2.3D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982845425355 48.00000000000000 1.7154574645417142E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.155 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.404 0.794 9.610 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.959 c= 9.745 - alpha= 85.326 beta= 98.171 gamma= 88.677 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64206568 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084968081E+03 -0.17186E-04 0.17901E-02 - 20 -0.2084968381E+03 -0.26003E-06 0.85822E-06 - 30 -0.2084968387E+03 -0.91923E-08 0.27480E-07 - 40 -0.2084968387E+03 -0.89609E-09 0.64802E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084968387E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2433932685E+02 ( 0.50707E+00/electron) - hartree energy : 0.4589977195E+02 ( 0.95625E+00/electron) - exc-corr energy : -0.5251980520E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2023221247E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474982535E+03 ( 0.30729E+01/electron) - V_local (planewave) : -0.1437956131E+03 ( -0.29957E+01/electron) - V_nl (planewave) : -0.3257321061E+01 ( -0.67861E-01/electron) - V_Coul (planewave) : 0.9179954389E+02 ( 0.19125E+01/electron) - V_xc. (planewave) : -0.6790553634E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8349856607E+00 - - orbital energies: - 0.7071201E+00 ( 19.242eV) - 0.6098156E+00 ( 16.594eV) - 0.5807494E+00 ( 15.803eV) - 0.5652371E+00 ( 15.381eV) - 0.5605693E+00 ( 15.254eV) - 0.5472281E+00 ( 14.891eV) - 0.5465868E+00 ( 14.874eV) - 0.5455260E+00 ( 14.845eV) - 0.5323422E+00 ( 14.486eV) - 0.5173654E+00 ( 14.078eV) - 0.5083857E+00 ( 13.834eV) - 0.4949491E+00 ( 13.468eV) - 0.4736941E+00 ( 12.890eV) - 0.4673890E+00 ( 12.718eV) - 0.4636335E+00 ( 12.616eV) - 0.4356267E+00 ( 11.854eV) - 0.4253093E+00 ( 11.573eV) - 0.4221850E+00 ( 11.488eV) - 0.4039642E+00 ( 10.993eV) - 0.3935083E+00 ( 10.708eV) - 0.3632295E+00 ( 9.884eV) - 0.3554023E+00 ( 9.671eV) - 0.3404611E+00 ( 9.264eV) - 0.3304841E+00 ( 8.993eV) - 0.3213605E+00 ( 8.745eV) - 0.3200689E+00 ( 8.710eV) - 0.3174587E+00 ( 8.639eV) - 0.2998539E+00 ( 8.160eV) - 0.2755363E+00 ( 7.498eV) - 0.2364302E+00 ( 6.434eV) - 0.2090770E+00 ( 5.689eV) - 0.2055275E+00 ( 5.593eV) - 0.1832978E+00 ( 4.988eV) - 0.1831066E+00 ( 4.983eV) - 0.1701576E+00 ( 4.630eV) - 0.1576984E+00 ( 4.291eV) - -0.5405609E-01 ( -1.471eV) - -0.8926430E-01 ( -2.429eV) - -0.1139631E+00 ( -3.101eV) - -0.1278126E+00 ( -3.478eV) - -0.1339073E+00 ( -3.644eV) - -0.1431372E+00 ( -3.895eV) - -0.1725363E+00 ( -4.695eV) - -0.2261606E+00 ( -6.154eV) - -0.2516915E+00 ( -6.849eV) - -0.2841901E+00 ( -7.733eV) - -0.3060936E+00 ( -8.329eV) - -0.3978591E+00 ( -10.826eV) - - Total PSPW energy : -0.2084968387E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308247E+01 - main loop : 0.123287E+02 - epilogue : 0.352259E-01 - total : 0.154464E+02 - cputime/step: 0.148538E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.102125E+00 0.123042E-02 - dot products : 0.225595E+01 0.271801E-01 - geodesic : 0.225853E+01 0.272112E-01 - ffm_dgemm : 0.448831E+00 0.540760E-02 - fmf_dgemm : 0.177982E+01 0.214436E-01 - m_diagonalize : 0.438387E-01 0.528178E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293684E+00 0.353836E-02 - local pseudopotentials : 0.602007E-03 0.725310E-05 - non-local pseudopotentials : 0.287822E+01 0.346774E-01 - hartree potentials : 0.117610E-01 0.141698E-03 - ion-ion interaction : 0.118250E+01 0.142469E-01 - structure factors : 0.907400E-01 0.109325E-02 - phase factors : 0.572205E-04 0.689403E-06 - masking and packing : 0.414601E+00 0.499519E-02 - queue fft : 0.391391E+01 0.471556E-01 - queue fft (serial) : 0.212454E+01 0.255969E-01 - queue fft (message passing): 0.148737E+01 0.179202E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:50 2011 <<< - Line search: - step= 1.00 grad=-1.6D-03 hess= 1.2D-02 energy= -208.496839 mode=bracket - new step= 0.07 predicted energy= -208.507210 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992072697833 47.99999999999999 7.9273021668768706E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.743 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.625 beta= 98.016 gamma= 88.858 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226148 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084993652E+03 -0.14923E-04 0.15757E-02 - 20 -0.2084993912E+03 -0.21841E-06 0.74697E-06 - 30 -0.2084993917E+03 -0.74605E-08 0.22676E-07 - 40 -0.2084993917E+03 -0.72639E-09 0.58550E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084993917E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420474848E+02 ( 0.50427E+00/electron) - hartree energy : 0.4588646471E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5249540111E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021962258E+03 ( -0.96284E+01/ion) - - kinetic (planewave) : 0.1473752641E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438400149E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3229478792E+01 ( -0.67281E-01/electron) - V_Coul (planewave) : 0.9177292941E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6787395141E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357611189E+00 - - orbital energies: - 0.7057539E+00 ( 19.205eV) - 0.6077651E+00 ( 16.538eV) - 0.5787378E+00 ( 15.748eV) - 0.5626861E+00 ( 15.312eV) - 0.5581567E+00 ( 15.188eV) - 0.5456003E+00 ( 14.847eV) - 0.5445763E+00 ( 14.819eV) - 0.5442771E+00 ( 14.811eV) - 0.5301847E+00 ( 14.427eV) - 0.5146599E+00 ( 14.005eV) - 0.5068177E+00 ( 13.791eV) - 0.4943507E+00 ( 13.452eV) - 0.4721572E+00 ( 12.848eV) - 0.4664688E+00 ( 12.693eV) - 0.4623511E+00 ( 12.581eV) - 0.4342668E+00 ( 11.817eV) - 0.4243673E+00 ( 11.548eV) - 0.4197823E+00 ( 11.423eV) - 0.4028247E+00 ( 10.962eV) - 0.3919831E+00 ( 10.666eV) - 0.3618373E+00 ( 9.846eV) - 0.3548433E+00 ( 9.656eV) - 0.3389979E+00 ( 9.225eV) - 0.3285530E+00 ( 8.940eV) - 0.3206565E+00 ( 8.726eV) - 0.3190687E+00 ( 8.682eV) - 0.3158276E+00 ( 8.594eV) - 0.2987547E+00 ( 8.130eV) - 0.2743195E+00 ( 7.465eV) - 0.2347788E+00 ( 6.389eV) - 0.2087728E+00 ( 5.681eV) - 0.2042463E+00 ( 5.558eV) - 0.1822193E+00 ( 4.958eV) - 0.1815406E+00 ( 4.940eV) - 0.1698286E+00 ( 4.621eV) - 0.1571078E+00 ( 4.275eV) - -0.5618264E-01 ( -1.529eV) - -0.9197631E-01 ( -2.503eV) - -0.1158672E+00 ( -3.153eV) - -0.1296171E+00 ( -3.527eV) - -0.1359710E+00 ( -3.700eV) - -0.1438054E+00 ( -3.913eV) - -0.1731680E+00 ( -4.712eV) - -0.2269523E+00 ( -6.176eV) - -0.2526500E+00 ( -6.875eV) - -0.2846350E+00 ( -7.745eV) - -0.3075898E+00 ( -8.370eV) - -0.3983313E+00 ( -10.839eV) - - Total PSPW energy : -0.2084993917E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308465E+01 - main loop : 0.126346E+02 - epilogue : 0.359998E-01 - total : 0.157553E+02 - cputime/step: 0.146914E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105645E+00 0.122843E-02 - dot products : 0.230614E+01 0.268156E-01 - geodesic : 0.228441E+01 0.265629E-01 - ffm_dgemm : 0.450834E+00 0.524226E-02 - fmf_dgemm : 0.180376E+01 0.209740E-01 - m_diagonalize : 0.440166E-01 0.511821E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304767E+00 0.354380E-02 - local pseudopotentials : 0.656843E-03 0.763771E-05 - non-local pseudopotentials : 0.296011E+01 0.344199E-01 - hartree potentials : 0.119972E-01 0.139503E-03 - ion-ion interaction : 0.118254E+01 0.137504E-01 - structure factors : 0.916171E-01 0.106532E-02 - phase factors : 0.569820E-04 0.662582E-06 - masking and packing : 0.438056E+00 0.509368E-02 - queue fft : 0.406602E+01 0.472793E-01 - queue fft (serial) : 0.220021E+01 0.255838E-01 - queue fft (message passing): 0.155486E+01 0.180798E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.641 beta= 98.008 gamma= 88.868 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227262 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008328E+03 -0.69537E-07 0.55938E-05 - 20 -0.2085008329E+03 -0.10576E-08 0.34738E-08 - 30 -0.2085008329E+03 -0.76811E-09 0.45807E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008329E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419748437E+02 ( 0.50411E+00/electron) - hartree energy : 0.4588707212E+02 ( 0.95598E+00/electron) - exc-corr energy : -0.5249443697E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021895220E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473737613E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438461628E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231544495E+01 ( -0.67324E-01/electron) - V_Coul (planewave) : 0.9177414424E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6787271382E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358087345E+00 - - orbital energies: - 0.7056879E+00 ( 19.203eV) - 0.6076697E+00 ( 16.536eV) - 0.5786718E+00 ( 15.747eV) - 0.5625675E+00 ( 15.308eV) - 0.5580577E+00 ( 15.186eV) - 0.5455306E+00 ( 14.845eV) - 0.5444897E+00 ( 14.816eV) - 0.5442245E+00 ( 14.809eV) - 0.5299508E+00 ( 14.421eV) - 0.5145199E+00 ( 14.001eV) - 0.5067314E+00 ( 13.789eV) - 0.4943137E+00 ( 13.451eV) - 0.4720789E+00 ( 12.846eV) - 0.4664142E+00 ( 12.692eV) - 0.4622943E+00 ( 12.580eV) - 0.4342063E+00 ( 11.815eV) - 0.4242964E+00 ( 11.546eV) - 0.4196702E+00 ( 11.420eV) - 0.4027787E+00 ( 10.960eV) - 0.3918241E+00 ( 10.662eV) - 0.3617735E+00 ( 9.844eV) - 0.3548086E+00 ( 9.655eV) - 0.3389170E+00 ( 9.222eV) - 0.3284416E+00 ( 8.937eV) - 0.3206411E+00 ( 8.725eV) - 0.3190113E+00 ( 8.681eV) - 0.3157386E+00 ( 8.592eV) - 0.2987088E+00 ( 8.128eV) - 0.2741142E+00 ( 7.459eV) - 0.2346822E+00 ( 6.386eV) - 0.2087604E+00 ( 5.681eV) - 0.2041702E+00 ( 5.556eV) - 0.1821432E+00 ( 4.956eV) - 0.1814369E+00 ( 4.937eV) - 0.1697905E+00 ( 4.620eV) - 0.1570886E+00 ( 4.275eV) - -0.5628114E-01 ( -1.531eV) - -0.9211527E-01 ( -2.507eV) - -0.1159507E+00 ( -3.155eV) - -0.1297065E+00 ( -3.530eV) - -0.1360688E+00 ( -3.703eV) - -0.1438246E+00 ( -3.914eV) - -0.1731780E+00 ( -4.712eV) - -0.2269820E+00 ( -6.177eV) - -0.2526923E+00 ( -6.876eV) - -0.2846548E+00 ( -7.746eV) - -0.3076577E+00 ( -8.372eV) - -0.3983511E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008329E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307842E+01 - main loop : 0.772361E+01 - epilogue : 0.386100E-01 - total : 0.108406E+02 - cputime/step: 0.154472E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.615706E-01 0.123141E-02 - dot products : 0.139040E+01 0.278079E-01 - geodesic : 0.137122E+01 0.274245E-01 - ffm_dgemm : 0.254056E+00 0.508111E-02 - fmf_dgemm : 0.105095E+01 0.210190E-01 - m_diagonalize : 0.252347E-01 0.504694E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176968E+00 0.353937E-02 - local pseudopotentials : 0.599861E-03 0.119972E-04 - non-local pseudopotentials : 0.183124E+01 0.366249E-01 - hartree potentials : 0.703168E-02 0.140634E-03 - ion-ion interaction : 0.886672E+00 0.177334E-01 - structure factors : 0.636744E-01 0.127349E-02 - phase factors : 0.729561E-04 0.145912E-05 - masking and packing : 0.255399E+00 0.510798E-02 - queue fft : 0.234564E+01 0.469129E-01 - queue fft (serial) : 0.128092E+01 0.256184E-01 - queue fft (message passing): 0.882971E+00 0.176594E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.002 gamma= 88.874 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64228008 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071299E+03 -0.15080E-06 0.12715E-04 - 20 -0.2085071302E+03 -0.32603E-08 0.60701E-08 - 30 -0.2085071302E+03 -0.95032E-09 0.12533E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071302E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419177081E+02 ( 0.50400E+00/electron) - hartree energy : 0.4589229639E+02 ( 0.95609E+00/electron) - exc-corr energy : -0.5249484794E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021850549E+03 ( -0.96279E+01/ion) - - kinetic (planewave) : 0.1473858029E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438656810E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239645659E+01 ( -0.67493E-01/electron) - V_Coul (planewave) : 0.9178459279E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787329817E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358609151E+00 - - orbital energies: - 0.7056584E+00 ( 19.202eV) - 0.6077962E+00 ( 16.539eV) - 0.5786894E+00 ( 15.747eV) - 0.5622850E+00 ( 15.301eV) - 0.5573981E+00 ( 15.168eV) - 0.5454117E+00 ( 14.842eV) - 0.5443383E+00 ( 14.812eV) - 0.5442270E+00 ( 14.809eV) - 0.5299768E+00 ( 14.422eV) - 0.5144818E+00 ( 14.000eV) - 0.5066693E+00 ( 13.787eV) - 0.4943410E+00 ( 13.452eV) - 0.4721113E+00 ( 12.847eV) - 0.4660667E+00 ( 12.682eV) - 0.4623375E+00 ( 12.581eV) - 0.4340844E+00 ( 11.812eV) - 0.4242223E+00 ( 11.544eV) - 0.4192895E+00 ( 11.410eV) - 0.4027653E+00 ( 10.960eV) - 0.3918406E+00 ( 10.663eV) - 0.3616596E+00 ( 9.841eV) - 0.3546758E+00 ( 9.651eV) - 0.3389088E+00 ( 9.222eV) - 0.3283632E+00 ( 8.935eV) - 0.3206215E+00 ( 8.725eV) - 0.3189771E+00 ( 8.680eV) - 0.3156650E+00 ( 8.590eV) - 0.2986590E+00 ( 8.127eV) - 0.2739975E+00 ( 7.456eV) - 0.2346174E+00 ( 6.384eV) - 0.2087765E+00 ( 5.681eV) - 0.2041177E+00 ( 5.554eV) - 0.1821709E+00 ( 4.957eV) - 0.1814439E+00 ( 4.937eV) - 0.1697515E+00 ( 4.619eV) - 0.1569828E+00 ( 4.272eV) - -0.5640183E-01 ( -1.535eV) - -0.9211014E-01 ( -2.506eV) - -0.1159655E+00 ( -3.156eV) - -0.1297005E+00 ( -3.529eV) - -0.1360755E+00 ( -3.703eV) - -0.1437794E+00 ( -3.912eV) - -0.1731304E+00 ( -4.711eV) - -0.2269392E+00 ( -6.175eV) - -0.2526858E+00 ( -6.876eV) - -0.2846002E+00 ( -7.744eV) - -0.3077641E+00 ( -8.375eV) - -0.3983409E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071302E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308173E+01 - main loop : 0.833808E+01 - epilogue : 0.372999E-01 - total : 0.114571E+02 - cputime/step: 0.151602E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.686226E-01 0.124768E-02 - dot products : 0.150970E+01 0.274490E-01 - geodesic : 0.159485E+01 0.289972E-01 - ffm_dgemm : 0.297220E+00 0.540400E-02 - fmf_dgemm : 0.116980E+01 0.212690E-01 - m_diagonalize : 0.286028E-01 0.520052E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194735E+00 0.354064E-02 - local pseudopotentials : 0.609875E-03 0.110886E-04 - non-local pseudopotentials : 0.184319E+01 0.335125E-01 - hartree potentials : 0.748682E-02 0.136124E-03 - ion-ion interaction : 0.886577E+00 0.161196E-01 - structure factors : 0.644264E-01 0.117139E-02 - phase factors : 0.560284E-04 0.101870E-05 - masking and packing : 0.292386E+00 0.531611E-02 - queue fft : 0.260880E+01 0.474327E-01 - queue fft (serial) : 0.140975E+01 0.256319E-01 - queue fft (message passing): 0.100557E+01 0.182830E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995521802535 47.99999999999999 4.4781974651186829E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.641 beta= 98.008 gamma= 88.868 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227262 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008329E+03 -0.12972E-06 0.12183E-04 - 20 -0.2085008332E+03 -0.26510E-08 0.50651E-08 - 30 -0.2085008332E+03 -0.91634E-09 0.68924E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008332E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419739599E+02 ( 0.50411E+00/electron) - hartree energy : 0.4588692269E+02 ( 0.95598E+00/electron) - exc-corr energy : -0.5249444672E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021895854E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473738312E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438459380E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231616938E+01 ( -0.67325E-01/electron) - V_Coul (planewave) : 0.9177384538E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6787272565E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358094121E+00 - - orbital energies: - 0.7056919E+00 ( 19.203eV) - 0.6076689E+00 ( 16.536eV) - 0.5786695E+00 ( 15.747eV) - 0.5625672E+00 ( 15.308eV) - 0.5580567E+00 ( 15.186eV) - 0.5455282E+00 ( 14.845eV) - 0.5444881E+00 ( 14.816eV) - 0.5442222E+00 ( 14.809eV) - 0.5299498E+00 ( 14.421eV) - 0.5145210E+00 ( 14.001eV) - 0.5067311E+00 ( 13.789eV) - 0.4943138E+00 ( 13.451eV) - 0.4720761E+00 ( 12.846eV) - 0.4664125E+00 ( 12.692eV) - 0.4622943E+00 ( 12.580eV) - 0.4342034E+00 ( 11.815eV) - 0.4242966E+00 ( 11.546eV) - 0.4196697E+00 ( 11.420eV) - 0.4027777E+00 ( 10.960eV) - 0.3918213E+00 ( 10.662eV) - 0.3617725E+00 ( 9.844eV) - 0.3548097E+00 ( 9.655eV) - 0.3389188E+00 ( 9.223eV) - 0.3284420E+00 ( 8.937eV) - 0.3206404E+00 ( 8.725eV) - 0.3190111E+00 ( 8.681eV) - 0.3157368E+00 ( 8.592eV) - 0.2987071E+00 ( 8.128eV) - 0.2741139E+00 ( 7.459eV) - 0.2346826E+00 ( 6.386eV) - 0.2087602E+00 ( 5.681eV) - 0.2041672E+00 ( 5.556eV) - 0.1821425E+00 ( 4.956eV) - 0.1814372E+00 ( 4.937eV) - 0.1697879E+00 ( 4.620eV) - 0.1570862E+00 ( 4.275eV) - -0.5628116E-01 ( -1.532eV) - -0.9211709E-01 ( -2.507eV) - -0.1159504E+00 ( -3.155eV) - -0.1297054E+00 ( -3.529eV) - -0.1360708E+00 ( -3.703eV) - -0.1438248E+00 ( -3.914eV) - -0.1731806E+00 ( -4.713eV) - -0.2269839E+00 ( -6.177eV) - -0.2526924E+00 ( -6.876eV) - -0.2846564E+00 ( -7.746eV) - -0.3076624E+00 ( -8.372eV) - -0.3983529E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008332E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308420E+01 - main loop : 0.795814E+01 - epilogue : 0.361979E-01 - total : 0.110785E+02 - cputime/step: 0.153041E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.632904E-01 0.121712E-02 - dot products : 0.142548E+01 0.274131E-01 - geodesic : 0.135663E+01 0.260891E-01 - ffm_dgemm : 0.275433E+00 0.529678E-02 - fmf_dgemm : 0.112775E+01 0.216876E-01 - m_diagonalize : 0.270338E-01 0.519881E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183831E+00 0.353522E-02 - local pseudopotentials : 0.560999E-03 0.107884E-04 - non-local pseudopotentials : 0.193647E+01 0.372398E-01 - hartree potentials : 0.736165E-02 0.141570E-03 - ion-ion interaction : 0.886702E+00 0.170520E-01 - structure factors : 0.652797E-01 0.125538E-02 - phase factors : 0.648499E-04 0.124711E-05 - masking and packing : 0.258634E+00 0.497374E-02 - queue fft : 0.241599E+01 0.464613E-01 - queue fft (serial) : 0.132584E+01 0.254969E-01 - queue fft (message passing): 0.900053E+00 0.173087E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:39 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.641 beta= 98.008 gamma= 88.868 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227262 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008336E+03 -0.35217E-09 0.54850E-07 - 20 -0.2085008336E+03 -0.25072E-09 0.18408E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008336E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419730797E+02 ( 0.50411E+00/electron) - hartree energy : 0.4588671342E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5249446832E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021897120E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473739061E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438456469E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231625804E+01 ( -0.67326E-01/electron) - V_Coul (planewave) : 0.9177342684E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6787275217E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358100927E+00 - - orbital energies: - 0.7056937E+00 ( 19.203eV) - 0.6076679E+00 ( 16.536eV) - 0.5786657E+00 ( 15.746eV) - 0.5625663E+00 ( 15.308eV) - 0.5580541E+00 ( 15.186eV) - 0.5455230E+00 ( 14.845eV) - 0.5444862E+00 ( 14.816eV) - 0.5442180E+00 ( 14.809eV) - 0.5299494E+00 ( 14.421eV) - 0.5145239E+00 ( 14.001eV) - 0.5067316E+00 ( 13.789eV) - 0.4943147E+00 ( 13.451eV) - 0.4720721E+00 ( 12.846eV) - 0.4664110E+00 ( 12.692eV) - 0.4622948E+00 ( 12.580eV) - 0.4341990E+00 ( 11.815eV) - 0.4242990E+00 ( 11.546eV) - 0.4196693E+00 ( 11.420eV) - 0.4027752E+00 ( 10.960eV) - 0.3918170E+00 ( 10.662eV) - 0.3617717E+00 ( 9.844eV) - 0.3548128E+00 ( 9.655eV) - 0.3389233E+00 ( 9.223eV) - 0.3284434E+00 ( 8.937eV) - 0.3206407E+00 ( 8.725eV) - 0.3190108E+00 ( 8.681eV) - 0.3157344E+00 ( 8.592eV) - 0.2987047E+00 ( 8.128eV) - 0.2741142E+00 ( 7.459eV) - 0.2346833E+00 ( 6.386eV) - 0.2087615E+00 ( 5.681eV) - 0.2041640E+00 ( 5.556eV) - 0.1821418E+00 ( 4.956eV) - 0.1814399E+00 ( 4.937eV) - 0.1697851E+00 ( 4.620eV) - 0.1570836E+00 ( 4.274eV) - -0.5627916E-01 ( -1.531eV) - -0.9212109E-01 ( -2.507eV) - -0.1159482E+00 ( -3.155eV) - -0.1297035E+00 ( -3.529eV) - -0.1360729E+00 ( -3.703eV) - -0.1438250E+00 ( -3.914eV) - -0.1731839E+00 ( -4.713eV) - -0.2269859E+00 ( -6.177eV) - -0.2526917E+00 ( -6.876eV) - -0.2846572E+00 ( -7.746eV) - -0.3076704E+00 ( -8.372eV) - -0.3983542E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008336E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220515E+00 - main loop : 0.436432E+01 - epilogue : 0.385630E-01 - total : 0.462340E+01 - cputime/step: 0.155869E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.368803E-01 0.131715E-02 - dot products : 0.716103E+00 0.255751E-01 - geodesic : 0.697963E+00 0.249273E-01 - ffm_dgemm : 0.137856E+00 0.492341E-02 - fmf_dgemm : 0.555815E+00 0.198505E-01 - m_diagonalize : 0.138752E-01 0.495545E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993013E-01 0.354648E-02 - local pseudopotentials : 0.573158E-03 0.204699E-04 - non-local pseudopotentials : 0.962719E+00 0.343828E-01 - hartree potentials : 0.359631E-02 0.128439E-03 - ion-ion interaction : 0.591223E+00 0.211151E-01 - structure factors : 0.381634E-01 0.136298E-02 - phase factors : 0.791550E-04 0.282696E-05 - masking and packing : 0.163968E+00 0.585599E-02 - queue fft : 0.136592E+01 0.487827E-01 - queue fft (serial) : 0.735962E+00 0.262844E-01 - queue fft (message passing): 0.530578E+00 0.189492E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:43 2011 <<< -warning: line search wanted E= -208.507210 found E= -208.499392 Giving up search, set alpha= 0.01 - - -------- - Step 102 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97393524 5.51685741 3.05499194 - 2 Si 14.0000 4.37553118 6.31879862 6.56415506 - 3 Si 14.0000 1.97621571 10.00472630 3.33453258 - 4 Si 14.0000 3.37325071 1.83092973 6.28461443 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23106804 9.16329243 8.73043222 - 7 Mg 12.0000 4.11839838 2.67236360 0.88871478 - 8 O 8.0000 0.11042587 8.30935243 1.63636958 - 9 O 8.0000 5.23904055 3.52630360 7.98277743 - 10 O 8.0000 3.48980153 7.26673416 3.45120068 - 11 O 8.0000 1.85966489 4.56892187 6.16794633 - 12 O 8.0000 0.58265891 5.83657794 9.57259939 - 13 O 8.0000 4.76680751 5.99907809 0.04654762 - 14 O 8.0000 1.26919780 2.12503314 2.33504393 - 15 O 8.0000 4.08026862 9.71062289 7.28410307 - 16 O 8.0000 4.60134752 11.32998512 3.57842361 - 17 O 8.0000 0.74811890 0.50567091 6.04072339 - 18 O 8.0000 0.13136806 7.73358660 5.60382208 - 19 O 8.0000 5.21809836 4.10206943 4.01532492 - 20 H 1.0000 5.56501539 9.28943951 4.85901517 - 21 H 1.0000 -0.21554897 2.54621652 4.76013183 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.870 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.870 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227448 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008203E+03 -0.10167E-08 0.17094E-06 - 20 -0.2085008203E+03 -0.65081E-09 0.41265E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008203E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419628474E+02 ( 0.50409E+00/electron) - hartree energy : 0.4588691181E+02 ( 0.95598E+00/electron) - exc-corr energy : -0.5249421688E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021884051E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473726394E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438464375E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3231312117E+01 ( -0.67319E-01/electron) - V_Coul (planewave) : 0.9177382363E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6787242873E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358156247E+00 - - orbital energies: - 0.7056772E+00 ( 19.203eV) - 0.6076520E+00 ( 16.535eV) - 0.5786560E+00 ( 15.746eV) - 0.5625461E+00 ( 15.308eV) - 0.5580398E+00 ( 15.185eV) - 0.5455157E+00 ( 14.844eV) - 0.5444720E+00 ( 14.816eV) - 0.5442131E+00 ( 14.809eV) - 0.5299314E+00 ( 14.420eV) - 0.5144970E+00 ( 14.000eV) - 0.5067172E+00 ( 13.789eV) - 0.4943066E+00 ( 13.451eV) - 0.4720649E+00 ( 12.846eV) - 0.4664042E+00 ( 12.692eV) - 0.4622826E+00 ( 12.579eV) - 0.4341946E+00 ( 11.815eV) - 0.4242888E+00 ( 11.546eV) - 0.4196489E+00 ( 11.419eV) - 0.4027693E+00 ( 10.960eV) - 0.3918102E+00 ( 10.662eV) - 0.3617621E+00 ( 9.844eV) - 0.3548045E+00 ( 9.655eV) - 0.3389037E+00 ( 9.222eV) - 0.3284241E+00 ( 8.937eV) - 0.3206359E+00 ( 8.725eV) - 0.3190015E+00 ( 8.681eV) - 0.3157228E+00 ( 8.591eV) - 0.2986985E+00 ( 8.128eV) - 0.2741044E+00 ( 7.459eV) - 0.2346676E+00 ( 6.386eV) - 0.2087569E+00 ( 5.681eV) - 0.2041589E+00 ( 5.555eV) - 0.1821350E+00 ( 4.956eV) - 0.1814211E+00 ( 4.937eV) - 0.1697872E+00 ( 4.620eV) - 0.1570823E+00 ( 4.274eV) - -0.5630179E-01 ( -1.532eV) - -0.9213986E-01 ( -2.507eV) - -0.1159681E+00 ( -3.156eV) - -0.1297230E+00 ( -3.530eV) - -0.1360874E+00 ( -3.703eV) - -0.1438304E+00 ( -3.914eV) - -0.1731836E+00 ( -4.713eV) - -0.2269893E+00 ( -6.177eV) - -0.2527012E+00 ( -6.876eV) - -0.2846590E+00 ( -7.746eV) - -0.3076721E+00 ( -8.372eV) - -0.3983560E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008203E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00379 -0.00109 0.00092 ) - 2 Si ( 0.00379 0.00109 -0.00092 ) - 3 Si ( 0.00222 -0.00281 -0.00067 ) - 4 Si ( -0.00222 0.00281 0.00067 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00122 -0.00377 -0.00392 ) - 7 Mg ( 0.00122 0.00377 0.00392 ) - 8 O ( 0.00030 -0.00083 0.00524 ) - 9 O ( -0.00030 0.00083 -0.00524 ) - 10 O ( 0.00220 0.00015 0.00718 ) - 11 O ( -0.00220 -0.00015 -0.00718 ) - 12 O ( 0.00008 0.01228 -0.00903 ) - 13 O ( -0.00008 -0.01228 0.00903 ) - 14 O ( -0.00184 0.00939 -0.00184 ) - 15 O ( 0.00184 -0.00939 0.00184 ) - 16 O ( -0.00233 0.00088 -0.00629 ) - 17 O ( 0.00233 -0.00088 0.00629 ) - 18 O ( -0.00049 -0.00832 0.00880 ) - 19 O ( 0.00049 0.00832 -0.00880 ) - 20 H ( 0.00055 0.00091 0.00019 ) - 21 H ( -0.00055 -0.00091 -0.00019 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.365128E-01 - |F|/nion = 0.173871E-02 - max|Fatom|= 0.152436E-01 ( 0.784eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00378 -0.00524 0.00533 ) - ( -0.01062 0.00642 -0.01338 ) - ( 0.00801 -0.01196 0.00187 ) - =================================================== - |S| = 0.24780E-01 - pressure = 0.402E-02 au - = 0.118E+01 Mbar - = 0.118E+03 GPa - = 0.117E+07 atm - - - dE/da = 0.00357 - dE/db = 0.00642 - dE/dc = 0.00008 - dE/dalpha = 0.13248 - dE/dbeta = -0.05402 - dE/dgamma = 0.07617 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307032E+01 - main loop : 0.902244E+01 - epilogue : 0.358751E-01 - total : 0.121286E+02 - cputime/step: 0.322230E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.613408E-01 0.219074E-02 - dot products : 0.976622E+00 0.348794E-01 - geodesic : 0.688002E+00 0.245715E-01 - ffm_dgemm : 0.134560E+00 0.480570E-02 - fmf_dgemm : 0.549796E+00 0.196356E-01 - m_diagonalize : 0.138183E-01 0.493509E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.989602E-01 0.353429E-02 - local pseudopotentials : 0.422692E-02 0.150962E-03 - non-local pseudopotentials : 0.138598E+01 0.494992E-01 - hartree potentials : 0.393534E-02 0.140548E-03 - ion-ion interaction : 0.153604E+01 0.548585E-01 - structure factors : 0.554850E-01 0.198161E-02 - phase factors : 0.619888E-04 0.221389E-05 - masking and packing : 0.165782E+00 0.592079E-02 - queue fft : 0.131440E+01 0.469428E-01 - queue fft (serial) : 0.716960E+00 0.256057E-01 - queue fft (message passing): 0.495959E+00 0.177128E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:56 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 102 -208.50082030 6.3D-03 0.13467 0.04788 0.00001 0.00008 5828.3 - ok ok - - Forcing step in negative mode 1 eval=-1.4D+00 grad= 3.3D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996546146671 48.00000000000001 3.4538533292050033E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.375 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.962 c= 9.745 - alpha= 85.637 beta= 98.023 gamma= 88.839 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64215184 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084995824E+03 -0.16500E-05 0.39251E-03 - 20 -0.2084995856E+03 -0.36543E-07 0.15374E-06 - 30 -0.2084995857E+03 -0.21355E-08 0.56702E-08 - 40 -0.2084995857E+03 -0.80279E-09 0.47296E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995857E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2422496996E+02 ( 0.50469E+00/electron) - hartree energy : 0.4592001290E+02 ( 0.95667E+00/electron) - exc-corr energy : -0.5249835612E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021841303E+03 ( -0.96278E+01/ion) - - kinetic (planewave) : 0.1473918594E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438961641E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3232807410E+01 ( -0.67350E-01/electron) - V_Coul (planewave) : 0.9184002579E+02 ( 0.19133E+01/electron) - V_xc. (planewave) : -0.6787794369E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8356424157E+00 - - orbital energies: - 0.7060882E+00 ( 19.214eV) - 0.6081171E+00 ( 16.548eV) - 0.5791187E+00 ( 15.759eV) - 0.5631610E+00 ( 15.325eV) - 0.5584959E+00 ( 15.198eV) - 0.5460742E+00 ( 14.860eV) - 0.5447703E+00 ( 14.824eV) - 0.5443025E+00 ( 14.811eV) - 0.5305001E+00 ( 14.436eV) - 0.5150647E+00 ( 14.016eV) - 0.5071048E+00 ( 13.799eV) - 0.4943879E+00 ( 13.453eV) - 0.4728007E+00 ( 12.866eV) - 0.4665380E+00 ( 12.695eV) - 0.4625918E+00 ( 12.588eV) - 0.4343452E+00 ( 11.819eV) - 0.4243384E+00 ( 11.547eV) - 0.4202564E+00 ( 11.436eV) - 0.4030832E+00 ( 10.969eV) - 0.3922557E+00 ( 10.674eV) - 0.3619129E+00 ( 9.848eV) - 0.3548714E+00 ( 9.657eV) - 0.3390532E+00 ( 9.226eV) - 0.3287829E+00 ( 8.947eV) - 0.3210016E+00 ( 8.735eV) - 0.3191965E+00 ( 8.686eV) - 0.3160876E+00 ( 8.601eV) - 0.2989759E+00 ( 8.136eV) - 0.2742074E+00 ( 7.462eV) - 0.2352354E+00 ( 6.401eV) - 0.2086717E+00 ( 5.678eV) - 0.2043096E+00 ( 5.560eV) - 0.1822435E+00 ( 4.959eV) - 0.1817512E+00 ( 4.946eV) - 0.1698289E+00 ( 4.621eV) - 0.1570338E+00 ( 4.273eV) - -0.5561951E-01 ( -1.513eV) - -0.9134756E-01 ( -2.486eV) - -0.1154369E+00 ( -3.141eV) - -0.1294249E+00 ( -3.522eV) - -0.1355894E+00 ( -3.690eV) - -0.1436056E+00 ( -3.908eV) - -0.1732903E+00 ( -4.716eV) - -0.2270786E+00 ( -6.179eV) - -0.2524146E+00 ( -6.869eV) - -0.2846559E+00 ( -7.746eV) - -0.3073057E+00 ( -8.362eV) - -0.3983042E+00 ( -10.838eV) - - Total PSPW energy : -0.2084995857E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307999E+01 - main loop : 0.111088E+02 - epilogue : 0.356970E-01 - total : 0.142245E+02 - cputime/step: 0.150119E+00 ( 74 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.914717E-01 0.123610E-02 - dot products : 0.200022E+01 0.270300E-01 - geodesic : 0.197605E+01 0.267034E-01 - ffm_dgemm : 0.401340E+00 0.542352E-02 - fmf_dgemm : 0.158164E+01 0.213736E-01 - m_diagonalize : 0.395617E-01 0.534618E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261806E+00 0.353792E-02 - local pseudopotentials : 0.648022E-03 0.875705E-05 - non-local pseudopotentials : 0.258269E+01 0.349012E-01 - hartree potentials : 0.103362E-01 0.139678E-03 - ion-ion interaction : 0.118291E+01 0.159853E-01 - structure factors : 0.865176E-01 0.116916E-02 - phase factors : 0.569820E-04 0.770028E-06 - masking and packing : 0.372888E+00 0.503903E-02 - queue fft : 0.349209E+01 0.471905E-01 - queue fft (serial) : 0.189382E+01 0.255922E-01 - queue fft (message passing): 0.133120E+01 0.179892E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:10 2011 <<< - Line search: - step= 0.50 grad=-7.2D-04 hess= 6.4D-03 energy= -208.499586 mode=bracket - new step= 0.06 predicted energy= -208.500840 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.643 beta= 98.008 gamma= 88.866 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226067 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008567E+03 -0.15571E-05 0.31058E-03 - 20 -0.2085008596E+03 -0.32364E-07 0.13882E-06 - 30 -0.2085008597E+03 -0.16241E-08 0.51692E-08 - 40 -0.2085008597E+03 -0.65479E-09 0.42522E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008597E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419950032E+02 ( 0.50416E+00/electron) - hartree energy : 0.4589077051E+02 ( 0.95606E+00/electron) - exc-corr energy : -0.5249471812E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021879680E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473753755E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438524290E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3231890550E+01 ( -0.67331E-01/electron) - V_Coul (planewave) : 0.9178154102E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787309665E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357968539E+00 - - orbital energies: - 0.7057240E+00 ( 19.204eV) - 0.6077054E+00 ( 16.537eV) - 0.5787107E+00 ( 15.748eV) - 0.5626161E+00 ( 15.310eV) - 0.5580921E+00 ( 15.187eV) - 0.5455771E+00 ( 14.846eV) - 0.5445077E+00 ( 14.817eV) - 0.5442291E+00 ( 14.809eV) - 0.5299822E+00 ( 14.422eV) - 0.5145599E+00 ( 14.002eV) - 0.5067606E+00 ( 13.790eV) - 0.4943163E+00 ( 13.451eV) - 0.4721472E+00 ( 12.848eV) - 0.4664196E+00 ( 12.692eV) - 0.4623198E+00 ( 12.580eV) - 0.4342126E+00 ( 11.816eV) - 0.4242908E+00 ( 11.546eV) - 0.4197189E+00 ( 11.421eV) - 0.4028064E+00 ( 10.961eV) - 0.3918519E+00 ( 10.663eV) - 0.3617794E+00 ( 9.845eV) - 0.3548106E+00 ( 9.655eV) - 0.3389205E+00 ( 9.223eV) - 0.3284632E+00 ( 8.938eV) - 0.3206772E+00 ( 8.726eV) - 0.3190244E+00 ( 8.681eV) - 0.3157659E+00 ( 8.592eV) - 0.2987319E+00 ( 8.129eV) - 0.2740994E+00 ( 7.459eV) - 0.2347307E+00 ( 6.387eV) - 0.2087480E+00 ( 5.680eV) - 0.2041744E+00 ( 5.556eV) - 0.1821443E+00 ( 4.956eV) - 0.1814569E+00 ( 4.938eV) - 0.1697895E+00 ( 4.620eV) - 0.1570791E+00 ( 4.274eV) - -0.5622181E-01 ( -1.530eV) - -0.9204923E-01 ( -2.505eV) - -0.1159072E+00 ( -3.154eV) - -0.1296877E+00 ( -3.529eV) - -0.1360304E+00 ( -3.702eV) - -0.1438025E+00 ( -3.913eV) - -0.1731933E+00 ( -4.713eV) - -0.2269980E+00 ( -6.177eV) - -0.2526674E+00 ( -6.875eV) - -0.2846584E+00 ( -7.746eV) - -0.3076282E+00 ( -8.371eV) - -0.3983492E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008597E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306961E+01 - main loop : 0.119983E+02 - epilogue : 0.358381E-01 - total : 0.151037E+02 - cputime/step: 0.149979E+00 ( 80 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.984607E-01 0.123076E-02 - dot products : 0.218937E+01 0.273671E-01 - geodesic : 0.224692E+01 0.280865E-01 - ffm_dgemm : 0.404107E+00 0.505134E-02 - fmf_dgemm : 0.167340E+01 0.209175E-01 - m_diagonalize : 0.394506E-01 0.493133E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283302E+00 0.354128E-02 - local pseudopotentials : 0.600100E-03 0.750124E-05 - non-local pseudopotentials : 0.279243E+01 0.349054E-01 - hartree potentials : 0.107353E-01 0.134191E-03 - ion-ion interaction : 0.118185E+01 0.147732E-01 - structure factors : 0.893896E-01 0.111737E-02 - phase factors : 0.538826E-04 0.673532E-06 - masking and packing : 0.417728E+00 0.522160E-02 - queue fft : 0.380740E+01 0.475924E-01 - queue fft (serial) : 0.206959E+01 0.258699E-01 - queue fft (message passing): 0.145107E+01 0.181384E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:25 2011 <<< - - -------- - Step 103 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97323531 5.51722533 3.05504793 - 2 Si 14.0000 4.37560002 6.31885129 6.56403584 - 3 Si 14.0000 1.97614914 10.00445866 3.33455316 - 4 Si 14.0000 3.37268619 1.83161796 6.28453061 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23026381 9.16308131 8.72989633 - 7 Mg 12.0000 4.11857152 2.67299531 0.88918744 - 8 O 8.0000 0.11044310 8.30908315 1.63653554 - 9 O 8.0000 5.23839223 3.52699348 7.98254823 - 10 O 8.0000 3.48976742 7.26702360 3.45078574 - 11 O 8.0000 1.85906791 4.56905302 6.16829803 - 12 O 8.0000 0.58207669 5.83701822 9.57222194 - 13 O 8.0000 4.76675864 5.99905840 0.04686183 - 14 O 8.0000 1.26891285 2.12526249 2.33527947 - 15 O 8.0000 4.07992248 9.71081413 7.28380430 - 16 O 8.0000 4.60076347 11.33017213 3.57841994 - 17 O 8.0000 0.74807186 0.50590450 6.04066383 - 18 O 8.0000 0.13124150 7.73348441 5.60389153 - 19 O 8.0000 5.21759383 4.10259222 4.01519224 - 20 H 1.0000 5.56442060 9.29002414 4.85897626 - 21 H 1.0000 -0.21558528 2.54605248 4.76010751 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.643 beta= 98.008 gamma= 88.866 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:25 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.643 beta= 98.008 gamma= 88.866 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226067 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008597E+03 -0.28110E-09 0.30824E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008597E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419950049E+02 ( 0.50416E+00/electron) - hartree energy : 0.4589077071E+02 ( 0.95606E+00/electron) - exc-corr energy : -0.5249471822E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021879680E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473753763E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438524299E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3231890494E+01 ( -0.67331E-01/electron) - V_Coul (planewave) : 0.9178154142E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787309679E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357968536E+00 - - orbital energies: - 0.7057240E+00 ( 19.204eV) - 0.6077054E+00 ( 16.537eV) - 0.5787108E+00 ( 15.748eV) - 0.5626161E+00 ( 15.310eV) - 0.5580921E+00 ( 15.187eV) - 0.5455771E+00 ( 14.846eV) - 0.5445077E+00 ( 14.817eV) - 0.5442290E+00 ( 14.809eV) - 0.5299822E+00 ( 14.422eV) - 0.5145599E+00 ( 14.002eV) - 0.5067606E+00 ( 13.790eV) - 0.4943163E+00 ( 13.451eV) - 0.4721472E+00 ( 12.848eV) - 0.4664196E+00 ( 12.692eV) - 0.4623198E+00 ( 12.580eV) - 0.4342126E+00 ( 11.816eV) - 0.4242908E+00 ( 11.546eV) - 0.4197189E+00 ( 11.421eV) - 0.4028064E+00 ( 10.961eV) - 0.3918519E+00 ( 10.663eV) - 0.3617794E+00 ( 9.845eV) - 0.3548106E+00 ( 9.655eV) - 0.3389205E+00 ( 9.223eV) - 0.3284632E+00 ( 8.938eV) - 0.3206772E+00 ( 8.726eV) - 0.3190244E+00 ( 8.681eV) - 0.3157659E+00 ( 8.592eV) - 0.2987319E+00 ( 8.129eV) - 0.2740994E+00 ( 7.459eV) - 0.2347307E+00 ( 6.387eV) - 0.2087480E+00 ( 5.680eV) - 0.2041744E+00 ( 5.556eV) - 0.1821443E+00 ( 4.956eV) - 0.1814569E+00 ( 4.938eV) - 0.1697895E+00 ( 4.620eV) - 0.1570791E+00 ( 4.274eV) - -0.5622181E-01 ( -1.530eV) - -0.9204923E-01 ( -2.505eV) - -0.1159071E+00 ( -3.154eV) - -0.1296877E+00 ( -3.529eV) - -0.1360304E+00 ( -3.702eV) - -0.1438026E+00 ( -3.913eV) - -0.1731933E+00 ( -4.713eV) - -0.2269980E+00 ( -6.177eV) - -0.2526674E+00 ( -6.875eV) - -0.2846584E+00 ( -7.746eV) - -0.3076282E+00 ( -8.371eV) - -0.3983492E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008597E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00354 -0.00111 0.00087 ) - 2 Si ( 0.00354 0.00111 -0.00087 ) - 3 Si ( 0.00216 -0.00269 -0.00067 ) - 4 Si ( -0.00216 0.00269 0.00067 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00108 -0.00368 -0.00389 ) - 7 Mg ( 0.00108 0.00368 0.00389 ) - 8 O ( 0.00018 -0.00051 0.00501 ) - 9 O ( -0.00018 0.00051 -0.00501 ) - 10 O ( 0.00209 -0.00012 0.00731 ) - 11 O ( -0.00209 0.00012 -0.00731 ) - 12 O ( 0.00013 0.01197 -0.00870 ) - 13 O ( -0.00013 -0.01197 0.00870 ) - 14 O ( -0.00173 0.00931 -0.00204 ) - 15 O ( 0.00173 -0.00931 0.00204 ) - 16 O ( -0.00213 0.00096 -0.00632 ) - 17 O ( 0.00213 -0.00096 0.00632 ) - 18 O ( -0.00046 -0.00805 0.00859 ) - 19 O ( 0.00046 0.00805 -0.00859 ) - 20 H ( 0.00056 0.00092 0.00020 ) - 21 H ( -0.00056 -0.00092 -0.00020 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.357279E-01 - |F|/nion = 0.170133E-02 - max|Fatom|= 0.147992E-01 ( 0.761eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00355 -0.00513 0.00527 ) - ( -0.01045 0.00624 -0.01335 ) - ( 0.00791 -0.01193 0.00182 ) - =================================================== - |S| = 0.24524E-01 - pressure = 0.387E-02 au - = 0.114E+01 Mbar - = 0.114E+03 GPa - = 0.112E+07 atm - - - dE/da = 0.00335 - dE/db = 0.00624 - dE/dc = 0.00004 - dE/dalpha = 0.13217 - dE/dbeta = -0.05334 - dE/dgamma = 0.07493 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220741E+00 - main loop : 0.555017E+01 - epilogue : 0.363541E-01 - total : 0.580726E+01 - cputime/step: 0.138754E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.341580E-01 0.853950E-02 - dot products : 0.331428E+00 0.828570E-01 - geodesic : 0.439451E-01 0.109863E-01 - ffm_dgemm : 0.136104E-01 0.340259E-02 - fmf_dgemm : 0.404646E-01 0.101162E-01 - m_diagonalize : 0.232029E-02 0.580072E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141571E-01 0.353926E-02 - local pseudopotentials : 0.418210E-02 0.104553E-02 - non-local pseudopotentials : 0.544485E+00 0.136121E+00 - hartree potentials : 0.575066E-03 0.143766E-03 - ion-ion interaction : 0.124157E+01 0.310393E+00 - structure factors : 0.316901E-01 0.792253E-02 - phase factors : 0.700951E-04 0.175238E-04 - masking and packing : 0.445986E-01 0.111496E-01 - queue fft : 0.183819E+00 0.459548E-01 - queue fft (serial) : 0.101403E+00 0.253507E-01 - queue fft (message passing): 0.677762E-01 0.169441E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:31 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 103 -208.50085970 -3.9D-05 0.13217 0.04701 0.00004 0.00025 5863.4 - ok ok - - Forcing step in negative mode 1 eval=-1.4D+00 grad= 2.3D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996547197581 48.00000000000000 3.4528024194457885E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.145 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.384 0.745 9.617 > - reciprocal: b1=< 0.936 0.000 0.135 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.715 b= 10.960 c= 9.745 - alpha= 85.617 beta= 98.066 gamma= 88.763 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64185497 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084998441E+03 -0.54050E-05 0.11385E-02 - 20 -0.2084998540E+03 -0.10253E-06 0.38127E-06 - 30 -0.2084998542E+03 -0.46894E-08 0.16741E-07 - 40 -0.2084998542E+03 -0.96048E-09 0.21513E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084998542E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2428472920E+02 ( 0.50593E+00/electron) - hartree energy : 0.4595477139E+02 ( 0.95739E+00/electron) - exc-corr energy : -0.5251029892E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022130372E+03 ( -0.96292E+01/ion) - - kinetic (planewave) : 0.1474535800E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1439390822E+03 ( -0.29987E+01/electron) - V_nl (planewave) : -0.3245787257E+01 ( -0.67621E-01/electron) - V_Coul (planewave) : 0.9190954277E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6789352408E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8353059370E+00 - - orbital energies: - 0.7070643E+00 ( 19.240eV) - 0.6089451E+00 ( 16.570eV) - 0.5799921E+00 ( 15.783eV) - 0.5643368E+00 ( 15.357eV) - 0.5593991E+00 ( 15.222eV) - 0.5469246E+00 ( 14.883eV) - 0.5455313E+00 ( 14.845eV) - 0.5446873E+00 ( 14.822eV) - 0.5313853E+00 ( 14.460eV) - 0.5161389E+00 ( 14.045eV) - 0.5078066E+00 ( 13.818eV) - 0.4949703E+00 ( 13.469eV) - 0.4736604E+00 ( 12.889eV) - 0.4669203E+00 ( 12.706eV) - 0.4631765E+00 ( 12.604eV) - 0.4348358E+00 ( 11.833eV) - 0.4246421E+00 ( 11.555eV) - 0.4211282E+00 ( 11.460eV) - 0.4038378E+00 ( 10.989eV) - 0.3928750E+00 ( 10.691eV) - 0.3625116E+00 ( 9.865eV) - 0.3552432E+00 ( 9.667eV) - 0.3398118E+00 ( 9.247eV) - 0.3295725E+00 ( 8.968eV) - 0.3216324E+00 ( 8.752eV) - 0.3196871E+00 ( 8.699eV) - 0.3167527E+00 ( 8.619eV) - 0.2995508E+00 ( 8.151eV) - 0.2746439E+00 ( 7.474eV) - 0.2360090E+00 ( 6.422eV) - 0.2086889E+00 ( 5.679eV) - 0.2047338E+00 ( 5.571eV) - 0.1825854E+00 ( 4.968eV) - 0.1824188E+00 ( 4.964eV) - 0.1699778E+00 ( 4.625eV) - 0.1572282E+00 ( 4.278eV) - -0.5438563E-01 ( -1.480eV) - -0.9012495E-01 ( -2.452eV) - -0.1146137E+00 ( -3.119eV) - -0.1285863E+00 ( -3.499eV) - -0.1347059E+00 ( -3.666eV) - -0.1430582E+00 ( -3.893eV) - -0.1730962E+00 ( -4.710eV) - -0.2269076E+00 ( -6.175eV) - -0.2519738E+00 ( -6.857eV) - -0.2846267E+00 ( -7.745eV) - -0.3066590E+00 ( -8.345eV) - -0.3982029E+00 ( -10.836eV) - - Total PSPW energy : -0.2084998542E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308425E+01 - main loop : 0.121082E+02 - epilogue : 0.356359E-01 - total : 0.152281E+02 - cputime/step: 0.147661E+00 ( 82 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100551E+00 0.122624E-02 - dot products : 0.222521E+01 0.271367E-01 - geodesic : 0.216181E+01 0.263635E-01 - ffm_dgemm : 0.422971E+00 0.515818E-02 - fmf_dgemm : 0.169926E+01 0.207227E-01 - m_diagonalize : 0.413778E-01 0.504607E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290255E+00 0.353970E-02 - local pseudopotentials : 0.624180E-03 0.761195E-05 - non-local pseudopotentials : 0.287617E+01 0.350753E-01 - hartree potentials : 0.115204E-01 0.140493E-03 - ion-ion interaction : 0.118242E+01 0.144198E-01 - structure factors : 0.912061E-01 0.111227E-02 - phase factors : 0.569820E-04 0.694903E-06 - masking and packing : 0.406565E+00 0.495811E-02 - queue fft : 0.384687E+01 0.469130E-01 - queue fft (serial) : 0.209185E+01 0.255104E-01 - queue fft (message passing): 0.145881E+01 0.177903E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:46 2011 <<< - Line search: - step= 0.90 grad=-8.8D-04 hess= 2.2D-03 energy= -208.499854 mode=bracket - new step= 0.20 predicted energy= -208.500947 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.375 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.962 c= 9.745 - alpha= 85.637 beta= 98.021 gamma= 88.843 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64217132 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994991E+03 -0.32719E-05 0.69104E-03 - 20 -0.2084995051E+03 -0.62331E-07 0.22846E-06 - 30 -0.2084995053E+03 -0.29123E-08 0.10416E-07 - 40 -0.2084995053E+03 -0.76325E-09 0.11218E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995053E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2421844537E+02 ( 0.50455E+00/electron) - hartree energy : 0.4590357249E+02 ( 0.95632E+00/electron) - exc-corr energy : -0.5249785184E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021937279E+03 ( -0.96283E+01/ion) - - kinetic (planewave) : 0.1473882996E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438677471E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3232050502E+01 ( -0.67334E-01/electron) - V_Coul (planewave) : 0.9180714497E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787720162E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8356827141E+00 - - orbital energies: - 0.7060117E+00 ( 19.212eV) - 0.6079690E+00 ( 16.544eV) - 0.5789691E+00 ( 15.755eV) - 0.5629854E+00 ( 15.320eV) - 0.5583705E+00 ( 15.194eV) - 0.5458415E+00 ( 14.853eV) - 0.5447202E+00 ( 14.823eV) - 0.5443354E+00 ( 14.812eV) - 0.5303856E+00 ( 14.433eV) - 0.5149062E+00 ( 14.011eV) - 0.5069924E+00 ( 13.796eV) - 0.4944573E+00 ( 13.455eV) - 0.4724692E+00 ( 12.857eV) - 0.4665279E+00 ( 12.695eV) - 0.4625062E+00 ( 12.586eV) - 0.4343445E+00 ( 11.819eV) - 0.4243900E+00 ( 11.548eV) - 0.4200175E+00 ( 11.429eV) - 0.4030261E+00 ( 10.967eV) - 0.3921398E+00 ( 10.671eV) - 0.3619385E+00 ( 9.849eV) - 0.3549140E+00 ( 9.658eV) - 0.3391182E+00 ( 9.228eV) - 0.3287083E+00 ( 8.945eV) - 0.3208658E+00 ( 8.731eV) - 0.3191741E+00 ( 8.685eV) - 0.3159945E+00 ( 8.599eV) - 0.2989034E+00 ( 8.134eV) - 0.2743347E+00 ( 7.465eV) - 0.2350185E+00 ( 6.395eV) - 0.2087303E+00 ( 5.680eV) - 0.2043066E+00 ( 5.560eV) - 0.1822639E+00 ( 4.960eV) - 0.1816772E+00 ( 4.944eV) - 0.1698495E+00 ( 4.622eV) - 0.1571029E+00 ( 4.275eV) - -0.5583110E-01 ( -1.519eV) - -0.9163052E-01 ( -2.493eV) - -0.1156409E+00 ( -3.147eV) - -0.1294499E+00 ( -3.523eV) - -0.1357482E+00 ( -3.694eV) - -0.1436490E+00 ( -3.909eV) - -0.1731891E+00 ( -4.713eV) - -0.2269859E+00 ( -6.177eV) - -0.2525209E+00 ( -6.871eV) - -0.2846524E+00 ( -7.746eV) - -0.3074251E+00 ( -8.366eV) - -0.3983199E+00 ( -10.839eV) - - Total PSPW energy : -0.2084995053E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307420E+01 - main loop : 0.115916E+02 - epilogue : 0.377650E-01 - total : 0.147036E+02 - cputime/step: 0.148611E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.955167E-01 0.122457E-02 - dot products : 0.211284E+01 0.270877E-01 - geodesic : 0.205614E+01 0.263608E-01 - ffm_dgemm : 0.410925E+00 0.526827E-02 - fmf_dgemm : 0.163399E+01 0.209486E-01 - m_diagonalize : 0.401535E-01 0.514789E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275895E+00 0.353711E-02 - local pseudopotentials : 0.738859E-03 0.947255E-05 - non-local pseudopotentials : 0.275152E+01 0.352759E-01 - hartree potentials : 0.110388E-01 0.141523E-03 - ion-ion interaction : 0.118165E+01 0.151493E-01 - structure factors : 0.889366E-01 0.114021E-02 - phase factors : 0.581741E-04 0.745822E-06 - masking and packing : 0.381999E+00 0.489743E-02 - queue fft : 0.364095E+01 0.466788E-01 - queue fft (serial) : 0.198658E+01 0.254690E-01 - queue fft (message passing): 0.137094E+01 0.175762E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.012 gamma= 88.860 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223833 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009020E+03 -0.21072E-06 0.32341E-04 - 20 -0.2085009024E+03 -0.37519E-08 0.15129E-07 - 30 -0.2085009024E+03 -0.76207E-09 0.31080E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009024E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420419403E+02 ( 0.50425E+00/electron) - hartree energy : 0.4589432544E+02 ( 0.95613E+00/electron) - exc-corr energy : -0.5249558846E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021894207E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473799124E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438573083E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3232822709E+01 ( -0.67350E-01/electron) - V_Coul (planewave) : 0.9178865088E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787423823E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357700609E+00 - - orbital energies: - 0.7057971E+00 ( 19.206eV) - 0.6077741E+00 ( 16.539eV) - 0.5787823E+00 ( 15.750eV) - 0.5627108E+00 ( 15.312eV) - 0.5581638E+00 ( 15.189eV) - 0.5456468E+00 ( 14.848eV) - 0.5445649E+00 ( 14.818eV) - 0.5442608E+00 ( 14.810eV) - 0.5300527E+00 ( 14.424eV) - 0.5146459E+00 ( 14.004eV) - 0.5068179E+00 ( 13.791eV) - 0.4943530E+00 ( 13.452eV) - 0.4722288E+00 ( 12.850eV) - 0.4664477E+00 ( 12.693eV) - 0.4623701E+00 ( 12.582eV) - 0.4342480E+00 ( 11.817eV) - 0.4243089E+00 ( 11.546eV) - 0.4197967E+00 ( 11.423eV) - 0.4028635E+00 ( 10.963eV) - 0.3919043E+00 ( 10.664eV) - 0.3618200E+00 ( 9.846eV) - 0.3548334E+00 ( 9.656eV) - 0.3389696E+00 ( 9.224eV) - 0.3285229E+00 ( 8.940eV) - 0.3207270E+00 ( 8.727eV) - 0.3190624E+00 ( 8.682eV) - 0.3158247E+00 ( 8.594eV) - 0.2987784E+00 ( 8.130eV) - 0.2741217E+00 ( 7.459eV) - 0.2348005E+00 ( 6.389eV) - 0.2087452E+00 ( 5.680eV) - 0.2042049E+00 ( 5.557eV) - 0.1821676E+00 ( 4.957eV) - 0.1815096E+00 ( 4.939eV) - 0.1697991E+00 ( 4.621eV) - 0.1570881E+00 ( 4.275eV) - -0.5611976E-01 ( -1.527eV) - -0.9194269E-01 ( -2.502eV) - -0.1158357E+00 ( -3.152eV) - -0.1296257E+00 ( -3.527eV) - -0.1359564E+00 ( -3.700eV) - -0.1437602E+00 ( -3.912eV) - -0.1731863E+00 ( -4.713eV) - -0.2269915E+00 ( -6.177eV) - -0.2526281E+00 ( -6.874eV) - -0.2846556E+00 ( -7.746eV) - -0.3075743E+00 ( -8.370eV) - -0.3983401E+00 ( -10.839eV) - - Total PSPW energy : -0.2085009024E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307441E+01 - main loop : 0.881961E+01 - epilogue : 0.362279E-01 - total : 0.119302E+02 - cputime/step: 0.152062E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.706224E-01 0.121763E-02 - dot products : 0.163103E+01 0.281212E-01 - geodesic : 0.162057E+01 0.279408E-01 - ffm_dgemm : 0.300443E+00 0.518006E-02 - fmf_dgemm : 0.123959E+01 0.213722E-01 - m_diagonalize : 0.299914E-01 0.517093E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205155E+00 0.353715E-02 - local pseudopotentials : 0.564098E-03 0.972583E-05 - non-local pseudopotentials : 0.213126E+01 0.367459E-01 - hartree potentials : 0.811243E-02 0.139869E-03 - ion-ion interaction : 0.886359E+00 0.152821E-01 - structure factors : 0.675700E-01 0.116500E-02 - phase factors : 0.658035E-04 0.113454E-05 - masking and packing : 0.285614E+00 0.492438E-02 - queue fft : 0.269177E+01 0.464098E-01 - queue fft (serial) : 0.147739E+01 0.254722E-01 - queue fft (message passing): 0.100307E+01 0.172943E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:13 2011 <<< -warning: line search wanted E= -208.500947 found E= -208.499505 Backtracked to alpha= 0.05 - - -------- - Step 104 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97245173 5.51763731 3.05512249 - 2 Si 14.0000 4.37534923 6.31916262 6.56385421 - 3 Si 14.0000 1.97596689 10.00424626 3.33454335 - 4 Si 14.0000 3.37183406 1.83255368 6.28443335 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22916915 9.16296905 8.72926811 - 7 Mg 12.0000 4.11863180 2.67383089 0.88970859 - 8 O 8.0000 0.11043551 8.30885035 1.63666197 - 9 O 8.0000 5.23736544 3.52794959 7.98231473 - 10 O 8.0000 3.48956982 7.26740379 3.45047746 - 11 O 8.0000 1.85823114 4.56939614 6.16849924 - 12 O 8.0000 0.58121433 5.83755429 9.57191937 - 13 O 8.0000 4.76658662 5.99924565 0.04705734 - 14 O 8.0000 1.26853753 2.12563845 2.33542494 - 15 O 8.0000 4.07926342 9.71116148 7.28355177 - 16 O 8.0000 4.59998823 11.33055447 3.57838446 - 17 O 8.0000 0.74781272 0.50624546 6.04059224 - 18 O 8.0000 0.13091396 7.73350973 5.60387608 - 19 O 8.0000 5.21688699 4.10329021 4.01510063 - 20 H 1.0000 5.56358307 9.29085813 4.85898823 - 21 H 1.0000 -0.21578212 2.54594181 4.75998848 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > - a= 6.722 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.012 gamma= 88.860 - omega= 708.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:13 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.012 gamma= 88.860 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223833 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009024E+03 -0.32308E-09 0.36174E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009024E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420419399E+02 ( 0.50425E+00/electron) - hartree energy : 0.4589432542E+02 ( 0.95613E+00/electron) - exc-corr energy : -0.5249558854E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021894207E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473799136E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438573081E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3232824068E+01 ( -0.67351E-01/electron) - V_Coul (planewave) : 0.9178865084E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787423833E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357700626E+00 - - orbital energies: - 0.7057971E+00 ( 19.206eV) - 0.6077741E+00 ( 16.539eV) - 0.5787823E+00 ( 15.750eV) - 0.5627108E+00 ( 15.312eV) - 0.5581638E+00 ( 15.189eV) - 0.5456468E+00 ( 14.848eV) - 0.5445649E+00 ( 14.818eV) - 0.5442607E+00 ( 14.810eV) - 0.5300527E+00 ( 14.424eV) - 0.5146459E+00 ( 14.004eV) - 0.5068179E+00 ( 13.791eV) - 0.4943530E+00 ( 13.452eV) - 0.4722288E+00 ( 12.850eV) - 0.4664477E+00 ( 12.693eV) - 0.4623701E+00 ( 12.582eV) - 0.4342480E+00 ( 11.817eV) - 0.4243090E+00 ( 11.546eV) - 0.4197967E+00 ( 11.423eV) - 0.4028635E+00 ( 10.963eV) - 0.3919043E+00 ( 10.664eV) - 0.3618200E+00 ( 9.846eV) - 0.3548334E+00 ( 9.656eV) - 0.3389696E+00 ( 9.224eV) - 0.3285229E+00 ( 8.940eV) - 0.3207270E+00 ( 8.727eV) - 0.3190624E+00 ( 8.682eV) - 0.3158247E+00 ( 8.594eV) - 0.2987784E+00 ( 8.130eV) - 0.2741217E+00 ( 7.459eV) - 0.2348005E+00 ( 6.389eV) - 0.2087452E+00 ( 5.680eV) - 0.2042049E+00 ( 5.557eV) - 0.1821676E+00 ( 4.957eV) - 0.1815096E+00 ( 4.939eV) - 0.1697991E+00 ( 4.621eV) - 0.1570881E+00 ( 4.275eV) - -0.5611975E-01 ( -1.527eV) - -0.9194271E-01 ( -2.502eV) - -0.1158357E+00 ( -3.152eV) - -0.1296257E+00 ( -3.527eV) - -0.1359564E+00 ( -3.700eV) - -0.1437602E+00 ( -3.912eV) - -0.1731862E+00 ( -4.713eV) - -0.2269915E+00 ( -6.177eV) - -0.2526282E+00 ( -6.874eV) - -0.2846556E+00 ( -7.746eV) - -0.3075743E+00 ( -8.370eV) - -0.3983401E+00 ( -10.839eV) - - Total PSPW energy : -0.2085009024E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00332 -0.00113 0.00081 ) - 2 Si ( 0.00332 0.00113 -0.00081 ) - 3 Si ( 0.00210 -0.00255 -0.00066 ) - 4 Si ( -0.00210 0.00255 0.00066 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00098 -0.00357 -0.00384 ) - 7 Mg ( 0.00098 0.00357 0.00384 ) - 8 O ( 0.00005 -0.00024 0.00482 ) - 9 O ( -0.00005 0.00024 -0.00482 ) - 10 O ( 0.00200 -0.00034 0.00737 ) - 11 O ( -0.00200 0.00034 -0.00737 ) - 12 O ( 0.00017 0.01173 -0.00846 ) - 13 O ( -0.00017 -0.01173 0.00846 ) - 14 O ( -0.00163 0.00922 -0.00218 ) - 15 O ( 0.00163 -0.00922 0.00218 ) - 16 O ( -0.00195 0.00102 -0.00635 ) - 17 O ( 0.00195 -0.00102 0.00635 ) - 18 O ( -0.00043 -0.00786 0.00843 ) - 19 O ( 0.00043 0.00786 -0.00843 ) - 20 H ( 0.00056 0.00094 0.00020 ) - 21 H ( -0.00056 -0.00094 -0.00020 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.350876E-01 - |F|/nion = 0.167084E-02 - max|Fatom|= 0.144693E-01 ( 0.744eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00316 -0.00497 0.00516 ) - ( -0.01019 0.00600 -0.01328 ) - ( 0.00774 -0.01186 0.00171 ) - =================================================== - |S| = 0.24104E-01 - pressure = 0.362E-02 au - = 0.107E+01 Mbar - = 0.107E+03 GPa - = 0.105E+07 atm - - - dE/da = 0.00296 - dE/db = 0.00600 - dE/dc = -0.00005 - dE/dalpha = 0.13136 - dE/dbeta = -0.05217 - dE/dgamma = 0.07305 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223113E+00 - main loop : 0.554879E+01 - epilogue : 0.390940E-01 - total : 0.581100E+01 - cputime/step: 0.138720E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.350838E-01 0.877094E-02 - dot products : 0.316103E+00 0.790258E-01 - geodesic : 0.440187E-01 0.110047E-01 - ffm_dgemm : 0.147369E-01 0.368422E-02 - fmf_dgemm : 0.414541E-01 0.103635E-01 - m_diagonalize : 0.252771E-02 0.631928E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141549E-01 0.353873E-02 - local pseudopotentials : 0.505209E-02 0.126302E-02 - non-local pseudopotentials : 0.508882E+00 0.127221E+00 - hartree potentials : 0.582933E-03 0.145733E-03 - ion-ion interaction : 0.124075E+01 0.310187E+00 - structure factors : 0.315561E-01 0.788903E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.498793E-01 0.124698E-01 - queue fft : 0.188878E+00 0.472195E-01 - queue fft (serial) : 0.102176E+00 0.255440E-01 - queue fft (message passing): 0.722420E-01 0.180605E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:18 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 104 -208.50090237 -4.3D-05 0.13136 0.04625 0.00006 0.00040 5911.1 - ok ok - - Forcing step in negative mode 1 eval=-1.5D+00 grad= 6.6D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996549512689 48.00000000000001 3.4504873106300238E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.157 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.396 0.750 9.615 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.013 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.714 b= 10.959 c= 9.745 - alpha= 85.585 beta= 98.128 gamma= 88.656 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64184944 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085000092E+03 -0.96103E-05 0.16997E-02 - 20 -0.2085000265E+03 -0.17953E-06 0.54223E-06 - 30 -0.2085000270E+03 -0.81984E-08 0.25034E-07 - 40 -0.2085000270E+03 -0.91367E-09 0.35756E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085000270E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2430957409E+02 ( 0.50645E+00/electron) - hartree energy : 0.4597175052E+02 ( 0.95774E+00/electron) - exc-corr energy : -0.5251532684E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022225565E+03 ( -0.96296E+01/ion) - - kinetic (planewave) : 0.1474797185E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1439614369E+03 ( -0.29992E+01/electron) - V_nl (planewave) : -0.3252175696E+01 ( -0.67754E-01/electron) - V_Coul (planewave) : 0.9194350105E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6790003285E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8351666633E+00 - - orbital energies: - 0.7073755E+00 ( 19.249eV) - 0.6093035E+00 ( 16.580eV) - 0.5802841E+00 ( 15.790eV) - 0.5650154E+00 ( 15.375eV) - 0.5598088E+00 ( 15.233eV) - 0.5470383E+00 ( 14.886eV) - 0.5458134E+00 ( 14.852eV) - 0.5448473E+00 ( 14.826eV) - 0.5317479E+00 ( 14.470eV) - 0.5167956E+00 ( 14.063eV) - 0.5080415E+00 ( 13.825eV) - 0.4952760E+00 ( 13.477eV) - 0.4738722E+00 ( 12.895eV) - 0.4670629E+00 ( 12.710eV) - 0.4633525E+00 ( 12.609eV) - 0.4351083E+00 ( 11.840eV) - 0.4247076E+00 ( 11.557eV) - 0.4215298E+00 ( 11.471eV) - 0.4041043E+00 ( 10.996eV) - 0.3930409E+00 ( 10.695eV) - 0.3628325E+00 ( 9.873eV) - 0.3552658E+00 ( 9.667eV) - 0.3404216E+00 ( 9.263eV) - 0.3299783E+00 ( 8.979eV) - 0.3217591E+00 ( 8.756eV) - 0.3198719E+00 ( 8.704eV) - 0.3171169E+00 ( 8.629eV) - 0.2998165E+00 ( 8.158eV) - 0.2749101E+00 ( 7.481eV) - 0.2362693E+00 ( 6.429eV) - 0.2086179E+00 ( 5.677eV) - 0.2050312E+00 ( 5.579eV) - 0.1828344E+00 ( 4.975eV) - 0.1827702E+00 ( 4.973eV) - 0.1698644E+00 ( 4.622eV) - 0.1572852E+00 ( 4.280eV) - -0.5404566E-01 ( -1.471eV) - -0.8957445E-01 ( -2.437eV) - -0.1143146E+00 ( -3.111eV) - -0.1281937E+00 ( -3.488eV) - -0.1342480E+00 ( -3.653eV) - -0.1428696E+00 ( -3.888eV) - -0.1730104E+00 ( -4.708eV) - -0.2268042E+00 ( -6.172eV) - -0.2517815E+00 ( -6.851eV) - -0.2846390E+00 ( -7.745eV) - -0.3063153E+00 ( -8.335eV) - -0.3981874E+00 ( -10.835eV) - - Total PSPW energy : -0.2085000270E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310726E+01 - main loop : 0.122059E+02 - epilogue : 0.358059E-01 - total : 0.153489E+02 - cputime/step: 0.148852E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.989728E-01 0.120699E-02 - dot products : 0.227042E+01 0.276881E-01 - geodesic : 0.218457E+01 0.266411E-01 - ffm_dgemm : 0.431271E+00 0.525940E-02 - fmf_dgemm : 0.172457E+01 0.210313E-01 - m_diagonalize : 0.425563E-01 0.518979E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290066E+00 0.353739E-02 - local pseudopotentials : 0.607967E-03 0.741424E-05 - non-local pseudopotentials : 0.295282E+01 0.360101E-01 - hartree potentials : 0.117958E-01 0.143851E-03 - ion-ion interaction : 0.118193E+01 0.144138E-01 - structure factors : 0.913074E-01 0.111350E-02 - phase factors : 0.541210E-04 0.660012E-06 - masking and packing : 0.397821E+00 0.485148E-02 - queue fft : 0.382022E+01 0.465881E-01 - queue fft (serial) : 0.208479E+01 0.254242E-01 - queue fft (message passing): 0.143521E+01 0.175025E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:34 2011 <<< - Line search: - step= 0.90 grad=-1.3D-03 hess= 2.5D-03 energy= -208.500027 mode=bracket - new step= 0.25 predicted energy= -208.501062 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.140 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.380 0.743 9.618 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.626 beta= 98.044 gamma= 88.803 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64212800 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084996623E+03 -0.49396E-05 0.87463E-03 - 20 -0.2084996712E+03 -0.93235E-07 0.28071E-06 - 30 -0.2084996715E+03 -0.42381E-08 0.13166E-07 - 40 -0.2084996715E+03 -0.83517E-09 0.16528E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084996715E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2423398570E+02 ( 0.50487E+00/electron) - hartree energy : 0.4591480400E+02 ( 0.95656E+00/electron) - exc-corr energy : -0.5250084766E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2021991134E+03 ( -0.96285E+01/ion) - - kinetic (planewave) : 0.1474039535E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438828025E+03 ( -0.29976E+01/electron) - V_nl (planewave) : -0.3235665406E+01 ( -0.67410E-01/electron) - V_Coul (planewave) : 0.9182960800E+02 ( 0.19131E+01/electron) - V_xc. (planewave) : -0.6788110791E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355947373E+00 - - orbital energies: - 0.7062358E+00 ( 19.218eV) - 0.6081931E+00 ( 16.550eV) - 0.5791811E+00 ( 15.760eV) - 0.5633484E+00 ( 15.330eV) - 0.5586131E+00 ( 15.201eV) - 0.5460066E+00 ( 14.858eV) - 0.5449043E+00 ( 14.828eV) - 0.5444349E+00 ( 14.815eV) - 0.5306166E+00 ( 14.439eV) - 0.5152466E+00 ( 14.021eV) - 0.5071621E+00 ( 13.801eV) - 0.4946112E+00 ( 13.459eV) - 0.4726632E+00 ( 12.862eV) - 0.4666178E+00 ( 12.697eV) - 0.4626600E+00 ( 12.590eV) - 0.4344863E+00 ( 11.823eV) - 0.4244410E+00 ( 11.550eV) - 0.4202736E+00 ( 11.436eV) - 0.4032047E+00 ( 10.972eV) - 0.3922832E+00 ( 10.675eV) - 0.3621039E+00 ( 9.853eV) - 0.3549604E+00 ( 9.659eV) - 0.3393783E+00 ( 9.235eV) - 0.3289287E+00 ( 8.951eV) - 0.3209863E+00 ( 8.735eV) - 0.3192980E+00 ( 8.689eV) - 0.3162110E+00 ( 8.605eV) - 0.2990637E+00 ( 8.138eV) - 0.2744494E+00 ( 7.468eV) - 0.2352167E+00 ( 6.401eV) - 0.2087044E+00 ( 5.679eV) - 0.2044447E+00 ( 5.563eV) - 0.1823603E+00 ( 4.962eV) - 0.1818886E+00 ( 4.949eV) - 0.1698341E+00 ( 4.621eV) - 0.1571361E+00 ( 4.276eV) - -0.5554695E-01 ( -1.512eV) - -0.9127980E-01 ( -2.484eV) - -0.1154300E+00 ( -3.141eV) - -0.1292212E+00 ( -3.516eV) - -0.1354846E+00 ( -3.687eV) - -0.1435198E+00 ( -3.905eV) - -0.1731530E+00 ( -4.712eV) - -0.2269454E+00 ( -6.176eV) - -0.2523956E+00 ( -6.868eV) - -0.2846523E+00 ( -7.746eV) - -0.3072278E+00 ( -8.360eV) - -0.3982990E+00 ( -10.838eV) - - Total PSPW energy : -0.2084996715E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307388E+01 - main loop : 0.123388E+02 - epilogue : 0.358560E-01 - total : 0.154485E+02 - cputime/step: 0.148660E+00 ( 83 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.102284E+00 0.123234E-02 - dot products : 0.229757E+01 0.276816E-01 - geodesic : 0.232896E+01 0.280598E-01 - ffm_dgemm : 0.426688E+00 0.514082E-02 - fmf_dgemm : 0.171111E+01 0.206157E-01 - m_diagonalize : 0.417538E-01 0.503057E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293983E+00 0.354196E-02 - local pseudopotentials : 0.611067E-03 0.736225E-05 - non-local pseudopotentials : 0.285407E+01 0.343864E-01 - hartree potentials : 0.115385E-01 0.139018E-03 - ion-ion interaction : 0.118442E+01 0.142701E-01 - structure factors : 0.901144E-01 0.108572E-02 - phase factors : 0.557899E-04 0.672168E-06 - masking and packing : 0.417990E+00 0.503602E-02 - queue fft : 0.391913E+01 0.472184E-01 - queue fft (serial) : 0.212273E+01 0.255750E-01 - queue fft (message passing): 0.149623E+01 0.180269E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.135 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.375 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.962 c= 9.745 - alpha= 85.638 beta= 98.020 gamma= 88.846 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64221070 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994643E+03 -0.42879E-06 0.76000E-04 - 20 -0.2084994650E+03 -0.82010E-08 0.24147E-07 - 30 -0.2084994650E+03 -0.36309E-09 0.11876E-08 - 40 -0.2084994650E+03 -0.37532E-09 0.19994E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084994650E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2421180041E+02 ( 0.50441E+00/electron) - hartree energy : 0.4589836191E+02 ( 0.95622E+00/electron) - exc-corr energy : -0.5249663808E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021918694E+03 ( -0.96282E+01/ion) - - kinetic (planewave) : 0.1473819234E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438604738E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3230769101E+01 ( -0.67308E-01/electron) - V_Coul (planewave) : 0.9179672382E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787560390E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357206919E+00 - - orbital energies: - 0.7059009E+00 ( 19.209eV) - 0.6078708E+00 ( 16.541eV) - 0.5788607E+00 ( 15.752eV) - 0.5628625E+00 ( 15.316eV) - 0.5582688E+00 ( 15.191eV) - 0.5457196E+00 ( 14.850eV) - 0.5446372E+00 ( 14.820eV) - 0.5442955E+00 ( 14.811eV) - 0.5302841E+00 ( 14.430eV) - 0.5147976E+00 ( 14.008eV) - 0.5069058E+00 ( 13.794eV) - 0.4944139E+00 ( 13.454eV) - 0.4723323E+00 ( 12.853eV) - 0.4664877E+00 ( 12.694eV) - 0.4624348E+00 ( 12.584eV) - 0.4343014E+00 ( 11.818eV) - 0.4243634E+00 ( 11.548eV) - 0.4199058E+00 ( 11.426eV) - 0.4029413E+00 ( 10.965eV) - 0.3920583E+00 ( 10.669eV) - 0.3618889E+00 ( 9.848eV) - 0.3548739E+00 ( 9.657eV) - 0.3390728E+00 ( 9.227eV) - 0.3286287E+00 ( 8.943eV) - 0.3207808E+00 ( 8.729eV) - 0.3191210E+00 ( 8.684eV) - 0.3159206E+00 ( 8.597eV) - 0.2988393E+00 ( 8.132eV) - 0.2743142E+00 ( 7.465eV) - 0.2349112E+00 ( 6.392eV) - 0.2087307E+00 ( 5.680eV) - 0.2042736E+00 ( 5.559eV) - 0.1822365E+00 ( 4.959eV) - 0.1816128E+00 ( 4.942eV) - 0.1698250E+00 ( 4.621eV) - 0.1570903E+00 ( 4.275eV) - -0.5599079E-01 ( -1.524eV) - -0.9178263E-01 ( -2.498eV) - -0.1157489E+00 ( -3.150eV) - -0.1295313E+00 ( -3.525eV) - -0.1358473E+00 ( -3.697eV) - -0.1437116E+00 ( -3.911eV) - -0.1731948E+00 ( -4.713eV) - -0.2269888E+00 ( -6.177eV) - -0.2525770E+00 ( -6.873eV) - -0.2846567E+00 ( -7.746eV) - -0.3074986E+00 ( -8.368eV) - -0.3983340E+00 ( -10.839eV) - - Total PSPW energy : -0.2084994650E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307049E+01 - main loop : 0.106915E+02 - epilogue : 0.358620E-01 - total : 0.137978E+02 - cputime/step: 0.150584E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.878084E-01 0.123674E-02 - dot products : 0.191354E+01 0.269512E-01 - geodesic : 0.187709E+01 0.264379E-01 - ffm_dgemm : 0.377756E+00 0.532051E-02 - fmf_dgemm : 0.149296E+01 0.210276E-01 - m_diagonalize : 0.369883E-01 0.520961E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251431E+00 0.354128E-02 - local pseudopotentials : 0.543118E-03 0.764954E-05 - non-local pseudopotentials : 0.249071E+01 0.350804E-01 - hartree potentials : 0.984144E-02 0.138612E-03 - ion-ion interaction : 0.118255E+01 0.166557E-01 - structure factors : 0.851517E-01 0.119932E-02 - phase factors : 0.581741E-04 0.819354E-06 - masking and packing : 0.358276E+00 0.504614E-02 - queue fft : 0.335102E+01 0.471975E-01 - queue fft (serial) : 0.181487E+01 0.255616E-01 - queue fft (message passing): 0.127913E+01 0.180160E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.646 beta= 98.003 gamma= 88.875 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226599 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071693E+03 -0.41768E-06 0.47398E-04 - 20 -0.2085071701E+03 -0.86395E-08 0.24426E-07 - 30 -0.2085071701E+03 -0.83755E-09 0.71422E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071701E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419579488E+02 ( 0.50408E+00/electron) - hartree energy : 0.4589466225E+02 ( 0.95614E+00/electron) - exc-corr energy : -0.5249547982E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021869551E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473892109E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438682211E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3240387219E+01 ( -0.67508E-01/electron) - V_Coul (planewave) : 0.9178932450E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787413218E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358374080E+00 - - orbital energies: - 0.7057048E+00 ( 19.203eV) - 0.6078640E+00 ( 16.541eV) - 0.5787567E+00 ( 15.749eV) - 0.5623526E+00 ( 15.303eV) - 0.5574618E+00 ( 15.169eV) - 0.5454879E+00 ( 14.844eV) - 0.5443939E+00 ( 14.814eV) - 0.5442640E+00 ( 14.810eV) - 0.5300442E+00 ( 14.423eV) - 0.5145511E+00 ( 14.002eV) - 0.5067265E+00 ( 13.789eV) - 0.4943426E+00 ( 13.452eV) - 0.4722098E+00 ( 12.850eV) - 0.4660960E+00 ( 12.683eV) - 0.4623811E+00 ( 12.582eV) - 0.4341102E+00 ( 11.813eV) - 0.4242371E+00 ( 11.544eV) - 0.4193775E+00 ( 11.412eV) - 0.4027995E+00 ( 10.961eV) - 0.3918992E+00 ( 10.664eV) - 0.3616791E+00 ( 9.842eV) - 0.3546874E+00 ( 9.652eV) - 0.3389130E+00 ( 9.222eV) - 0.3284147E+00 ( 8.937eV) - 0.3206619E+00 ( 8.726eV) - 0.3190076E+00 ( 8.681eV) - 0.3157116E+00 ( 8.591eV) - 0.2986933E+00 ( 8.128eV) - 0.2739982E+00 ( 7.456eV) - 0.2346922E+00 ( 6.386eV) - 0.2087824E+00 ( 5.681eV) - 0.2041387E+00 ( 5.555eV) - 0.1821857E+00 ( 4.958eV) - 0.1814865E+00 ( 4.939eV) - 0.1697677E+00 ( 4.620eV) - 0.1569891E+00 ( 4.272eV) - -0.5630951E-01 ( -1.532eV) - -0.9200803E-01 ( -2.504eV) - -0.1158867E+00 ( -3.153eV) - -0.1296587E+00 ( -3.528eV) - -0.1360105E+00 ( -3.701eV) - -0.1437565E+00 ( -3.912eV) - -0.1731307E+00 ( -4.711eV) - -0.2269357E+00 ( -6.175eV) - -0.2526481E+00 ( -6.875eV) - -0.2845876E+00 ( -7.744eV) - -0.3077156E+00 ( -8.373eV) - -0.3983246E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071701E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307887E+01 - main loop : 0.920738E+01 - epilogue : 0.388401E-01 - total : 0.123251E+02 - cputime/step: 0.146149E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.773427E-01 0.122766E-02 - dot products : 0.164074E+01 0.260436E-01 - geodesic : 0.162551E+01 0.258018E-01 - ffm_dgemm : 0.331679E+00 0.526475E-02 - fmf_dgemm : 0.132206E+01 0.209851E-01 - m_diagonalize : 0.322688E-01 0.512203E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223164E+00 0.354228E-02 - local pseudopotentials : 0.594139E-03 0.943078E-05 - non-local pseudopotentials : 0.213118E+01 0.338283E-01 - hartree potentials : 0.859547E-02 0.136436E-03 - ion-ion interaction : 0.886683E+00 0.140743E-01 - structure factors : 0.687509E-01 0.109128E-02 - phase factors : 0.727177E-04 0.115425E-05 - masking and packing : 0.321371E+00 0.510113E-02 - queue fft : 0.296519E+01 0.470665E-01 - queue fft (serial) : 0.160784E+01 0.255212E-01 - queue fft (message passing): 0.113154E+01 0.179610E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.129 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.368 0.738 9.620 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.724 b= 10.963 c= 9.745 - alpha= 85.654 beta= 97.987 gamma= 88.904 - omega= 709.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64232141 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085069918E+03 -0.19128E-06 0.33783E-04 - 20 -0.2085069922E+03 -0.38490E-08 0.10990E-07 - 30 -0.2085069922E+03 -0.82014E-09 0.31406E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085069922E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2418104506E+02 ( 0.50377E+00/electron) - hartree energy : 0.4588386078E+02 ( 0.95591E+00/electron) - exc-corr energy : -0.5249269899E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021819729E+03 ( -0.96277E+01/ion) - - kinetic (planewave) : 0.1473746494E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438537357E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3237094834E+01 ( -0.67439E-01/electron) - V_Coul (planewave) : 0.9176772155E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787049545E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8359212717E+00 - - orbital energies: - 0.7054816E+00 ( 19.197eV) - 0.6076511E+00 ( 16.535eV) - 0.5785454E+00 ( 15.743eV) - 0.5620312E+00 ( 15.294eV) - 0.5572370E+00 ( 15.163eV) - 0.5453290E+00 ( 14.839eV) - 0.5442162E+00 ( 14.809eV) - 0.5441384E+00 ( 14.807eV) - 0.5298227E+00 ( 14.417eV) - 0.5142540E+00 ( 13.994eV) - 0.5065566E+00 ( 13.784eV) - 0.4942103E+00 ( 13.448eV) - 0.4720008E+00 ( 12.844eV) - 0.4660099E+00 ( 12.681eV) - 0.4622211E+00 ( 12.578eV) - 0.4339862E+00 ( 11.809eV) - 0.4241851E+00 ( 11.543eV) - 0.4191331E+00 ( 11.405eV) - 0.4026252E+00 ( 10.956eV) - 0.3917480E+00 ( 10.660eV) - 0.3615355E+00 ( 9.838eV) - 0.3546319E+00 ( 9.650eV) - 0.3387099E+00 ( 9.217eV) - 0.3282200E+00 ( 8.931eV) - 0.3205311E+00 ( 8.722eV) - 0.3188850E+00 ( 8.677eV) - 0.3155117E+00 ( 8.586eV) - 0.2985429E+00 ( 8.124eV) - 0.2739079E+00 ( 7.453eV) - 0.2344905E+00 ( 6.381eV) - 0.2088001E+00 ( 5.682eV) - 0.2040251E+00 ( 5.552eV) - 0.1821019E+00 ( 4.955eV) - 0.1813036E+00 ( 4.934eV) - 0.1697612E+00 ( 4.619eV) - 0.1569582E+00 ( 4.271eV) - -0.5660469E-01 ( -1.540eV) - -0.9234297E-01 ( -2.513eV) - -0.1160953E+00 ( -3.159eV) - -0.1298682E+00 ( -3.534eV) - -0.1362520E+00 ( -3.708eV) - -0.1438844E+00 ( -3.915eV) - -0.1731587E+00 ( -4.712eV) - -0.2269655E+00 ( -6.176eV) - -0.2527691E+00 ( -6.878eV) - -0.2845911E+00 ( -7.744eV) - -0.3078961E+00 ( -8.378eV) - -0.3983489E+00 ( -10.840eV) - - Total PSPW energy : -0.2085069922E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309719E+01 - main loop : 0.868553E+01 - epilogue : 0.356860E-01 - total : 0.118184E+02 - cputime/step: 0.149751E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.712113E-01 0.122778E-02 - dot products : 0.158796E+01 0.273786E-01 - geodesic : 0.158815E+01 0.273820E-01 - ffm_dgemm : 0.303929E+00 0.524015E-02 - fmf_dgemm : 0.121059E+01 0.208722E-01 - m_diagonalize : 0.299592E-01 0.516538E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205264E+00 0.353903E-02 - local pseudopotentials : 0.602007E-03 0.103794E-04 - non-local pseudopotentials : 0.201460E+01 0.347345E-01 - hartree potentials : 0.800467E-02 0.138011E-03 - ion-ion interaction : 0.886892E+00 0.152912E-01 - structure factors : 0.667281E-01 0.115048E-02 - phase factors : 0.641346E-04 0.110577E-05 - masking and packing : 0.291989E+00 0.503430E-02 - queue fft : 0.271118E+01 0.467446E-01 - queue fft (serial) : 0.147588E+01 0.254462E-01 - queue fft (message passing): 0.102725E+01 0.177112E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:27 2011 <<< -warning: line search wanted E= -208.501062 found E= -208.499671 Flipped sign to alpha=-0.06 - - -------- - Step 105 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97383688 5.51676412 3.05501458 - 2 Si 14.0000 4.37616201 6.31793293 6.56424014 - 3 Si 14.0000 1.97641178 10.00424429 3.33460892 - 4 Si 14.0000 3.37358711 1.83045276 6.28464580 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23144636 9.16266998 8.73040738 - 7 Mg 12.0000 4.11855253 2.67202706 0.88884734 - 8 O 8.0000 0.11054125 8.30908202 1.63648316 - 9 O 8.0000 5.23945764 3.52561503 7.98277155 - 10 O 8.0000 3.49003248 7.26635502 3.45093723 - 11 O 8.0000 1.85996641 4.56834203 6.16831749 - 12 O 8.0000 0.58314833 5.83623296 9.57241743 - 13 O 8.0000 4.76685056 5.99846409 0.04683729 - 14 O 8.0000 1.26927290 2.12477259 2.33526580 - 15 O 8.0000 4.08072599 9.70992446 7.28398892 - 16 O 8.0000 4.60139668 11.32931043 3.57848728 - 17 O 8.0000 0.74860221 0.50538662 6.04076744 - 18 O 8.0000 0.13181058 7.73316502 5.60399238 - 19 O 8.0000 5.21818831 4.10153203 4.01526234 - 20 H 1.0000 5.56511458 9.28876310 4.85896550 - 21 H 1.0000 -0.21511569 2.54593395 4.76028922 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.646 beta= 98.003 gamma= 88.875 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.646 beta= 98.003 gamma= 88.875 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226599 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071698E+03 -0.19110E-06 0.33794E-04 - 20 -0.2085071701E+03 -0.32636E-08 0.10485E-07 - 30 -0.2085071701E+03 -0.86533E-09 0.19028E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071701E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419575415E+02 ( 0.50408E+00/electron) - hartree energy : 0.4589462179E+02 ( 0.95614E+00/electron) - exc-corr energy : -0.5249548025E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021869551E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473892752E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438681350E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3240496702E+01 ( -0.67510E-01/electron) - V_Coul (planewave) : 0.9178924357E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787413289E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358377560E+00 - - orbital energies: - 0.7057082E+00 ( 19.203eV) - 0.6078637E+00 ( 16.541eV) - 0.5787565E+00 ( 15.749eV) - 0.5623528E+00 ( 15.303eV) - 0.5574620E+00 ( 15.169eV) - 0.5454880E+00 ( 14.844eV) - 0.5443936E+00 ( 14.814eV) - 0.5442637E+00 ( 14.810eV) - 0.5300438E+00 ( 14.423eV) - 0.5145508E+00 ( 14.002eV) - 0.5067260E+00 ( 13.789eV) - 0.4943421E+00 ( 13.452eV) - 0.4722088E+00 ( 12.850eV) - 0.4660954E+00 ( 12.683eV) - 0.4623807E+00 ( 12.582eV) - 0.4341094E+00 ( 11.813eV) - 0.4242363E+00 ( 11.544eV) - 0.4193772E+00 ( 11.412eV) - 0.4027996E+00 ( 10.961eV) - 0.3918988E+00 ( 10.664eV) - 0.3616786E+00 ( 9.842eV) - 0.3546870E+00 ( 9.652eV) - 0.3389128E+00 ( 9.222eV) - 0.3284141E+00 ( 8.937eV) - 0.3206612E+00 ( 8.726eV) - 0.3190074E+00 ( 8.681eV) - 0.3157110E+00 ( 8.591eV) - 0.2986929E+00 ( 8.128eV) - 0.2739978E+00 ( 7.456eV) - 0.2346917E+00 ( 6.386eV) - 0.2087817E+00 ( 5.681eV) - 0.2041374E+00 ( 5.555eV) - 0.1821853E+00 ( 4.958eV) - 0.1814854E+00 ( 4.939eV) - 0.1697667E+00 ( 4.620eV) - 0.1569883E+00 ( 4.272eV) - -0.5631003E-01 ( -1.532eV) - -0.9200784E-01 ( -2.504eV) - -0.1158876E+00 ( -3.153eV) - -0.1296588E+00 ( -3.528eV) - -0.1360115E+00 ( -3.701eV) - -0.1437568E+00 ( -3.912eV) - -0.1731317E+00 ( -4.711eV) - -0.2269364E+00 ( -6.175eV) - -0.2526488E+00 ( -6.875eV) - -0.2845887E+00 ( -7.744eV) - -0.3077159E+00 ( -8.373eV) - -0.3983256E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071701E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00361 -0.00138 0.00148 ) - 2 Si ( 0.00361 0.00138 -0.00148 ) - 3 Si ( 0.00213 -0.00303 -0.00003 ) - 4 Si ( -0.00213 0.00303 0.00003 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00112 -0.00375 -0.00394 ) - 7 Mg ( 0.00112 0.00375 0.00394 ) - 8 O ( 0.00023 0.00041 0.00222 ) - 9 O ( -0.00023 -0.00041 -0.00222 ) - 10 O ( 0.00202 0.00322 -0.00173 ) - 11 O ( -0.00202 -0.00322 0.00173 ) - 12 O ( 0.00012 0.00923 -0.00203 ) - 13 O ( -0.00012 -0.00923 0.00203 ) - 14 O ( -0.00178 0.00916 -0.00090 ) - 15 O ( 0.00178 -0.00916 0.00090 ) - 16 O ( -0.00216 -0.00230 0.00191 ) - 17 O ( 0.00216 0.00230 -0.00191 ) - 18 O ( -0.00042 -0.00624 0.00402 ) - 19 O ( 0.00042 0.00624 -0.00402 ) - 20 H ( 0.00058 0.00048 0.00126 ) - 21 H ( -0.00058 -0.00048 -0.00126 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.257871E-01 - |F|/nion = 0.122796E-02 - max|Fatom|= 0.944822E-02 ( 0.486eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00428 -0.00541 0.00537 ) - ( -0.01073 0.00647 -0.01269 ) - ( 0.00777 -0.01126 0.00046 ) - =================================================== - |S| = 0.24122E-01 - pressure = 0.374E-02 au - = 0.110E+01 Mbar - = 0.110E+03 GPa - = 0.108E+07 atm - - - dE/da = 0.00407 - dE/db = 0.00647 - dE/dc = -0.00126 - dE/dalpha = 0.12468 - dE/dbeta = -0.05243 - dE/dgamma = 0.07688 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307139E+01 - main loop : 0.131625E+02 - epilogue : 0.357649E-01 - total : 0.162697E+02 - cputime/step: 0.230922E+00 ( 57 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.953665E-01 0.167310E-02 - dot products : 0.178494E+01 0.313147E-01 - geodesic : 0.157131E+01 0.275669E-01 - ffm_dgemm : 0.290635E+00 0.509886E-02 - fmf_dgemm : 0.116552E+01 0.204478E-01 - m_diagonalize : 0.291002E-01 0.510529E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201773E+00 0.353987E-02 - local pseudopotentials : 0.534415E-02 0.937571E-04 - non-local pseudopotentials : 0.229205E+01 0.402113E-01 - hartree potentials : 0.803399E-02 0.140947E-03 - ion-ion interaction : 0.183327E+01 0.321626E-01 - structure factors : 0.821798E-01 0.144175E-02 - phase factors : 0.588894E-04 0.103315E-05 - masking and packing : 0.303818E+00 0.533014E-02 - queue fft : 0.266897E+01 0.468241E-01 - queue fft (serial) : 0.144888E+01 0.254190E-01 - queue fft (message passing): 0.101548E+01 0.178154E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:43 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 105 -208.50717012 -6.3D-03 0.12468 0.03731 0.00009 0.00058 5996.2 - ok ok - - Forcing step in negative mode 1 eval=-1.3D+00 grad= 1.5D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992068989523 48.00000000000000 7.9310104766250333E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.162 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.401 0.751 9.614 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.014 0.573 -0.047 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.959 c= 9.745 - alpha= 85.577 beta= 98.157 gamma= 88.619 - omega= 707.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64185949 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085000411E+03 -0.14386E-04 0.23872E-02 - 20 -0.2085000675E+03 -0.29696E-06 0.83490E-06 - 30 -0.2085000683E+03 -0.13079E-07 0.38709E-07 - 40 -0.2085000683E+03 -0.97761E-09 0.54088E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085000683E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2431721773E+02 ( 0.50661E+00/electron) - hartree energy : 0.4598359229E+02 ( 0.95799E+00/electron) - exc-corr energy : -0.5251750861E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022190593E+03 ( -0.96295E+01/ion) - - kinetic (planewave) : 0.1474909248E+03 ( 0.30727E+01/electron) - V_local (planewave) : -0.1439833624E+03 ( -0.29997E+01/electron) - V_nl (planewave) : -0.3254655110E+01 ( -0.67805E-01/electron) - V_Coul (planewave) : 0.9196718457E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6790287412E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8351273629E+00 - - orbital energies: - 0.7075222E+00 ( 19.253eV) - 0.6094095E+00 ( 16.583eV) - 0.5803666E+00 ( 15.793eV) - 0.5652683E+00 ( 15.382eV) - 0.5599772E+00 ( 15.238eV) - 0.5470798E+00 ( 14.887eV) - 0.5458971E+00 ( 14.855eV) - 0.5448413E+00 ( 14.826eV) - 0.5318864E+00 ( 14.473eV) - 0.5170387E+00 ( 14.069eV) - 0.5081063E+00 ( 13.826eV) - 0.4953873E+00 ( 13.480eV) - 0.4739353E+00 ( 12.897eV) - 0.4670769E+00 ( 12.710eV) - 0.4633799E+00 ( 12.609eV) - 0.4351816E+00 ( 11.842eV) - 0.4247187E+00 ( 11.557eV) - 0.4216534E+00 ( 11.474eV) - 0.4042362E+00 ( 11.000eV) - 0.3930976E+00 ( 10.697eV) - 0.3629354E+00 ( 9.876eV) - 0.3552598E+00 ( 9.667eV) - 0.3406499E+00 ( 9.270eV) - 0.3301418E+00 ( 8.984eV) - 0.3218289E+00 ( 8.757eV) - 0.3199241E+00 ( 8.706eV) - 0.3172534E+00 ( 8.633eV) - 0.2998842E+00 ( 8.160eV) - 0.2749851E+00 ( 7.483eV) - 0.2363831E+00 ( 6.432eV) - 0.2085389E+00 ( 5.675eV) - 0.2050920E+00 ( 5.581eV) - 0.1829751E+00 ( 4.979eV) - 0.1828063E+00 ( 4.974eV) - 0.1697878E+00 ( 4.620eV) - 0.1572627E+00 ( 4.279eV) - -0.5390491E-01 ( -1.467eV) - -0.8936575E-01 ( -2.432eV) - -0.1142302E+00 ( -3.108eV) - -0.1280712E+00 ( -3.485eV) - -0.1341310E+00 ( -3.650eV) - -0.1427940E+00 ( -3.886eV) - -0.1730238E+00 ( -4.708eV) - -0.2267977E+00 ( -6.172eV) - -0.2517282E+00 ( -6.850eV) - -0.2846911E+00 ( -7.747eV) - -0.3061992E+00 ( -8.332eV) - -0.3982228E+00 ( -10.836eV) - - Total PSPW energy : -0.2085000683E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308529E+01 - main loop : 0.121450E+02 - epilogue : 0.360661E-01 - total : 0.152664E+02 - cputime/step: 0.148110E+00 ( 82 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.100836E+00 0.122971E-02 - dot products : 0.219877E+01 0.268143E-01 - geodesic : 0.218220E+01 0.266122E-01 - ffm_dgemm : 0.450606E+00 0.549519E-02 - fmf_dgemm : 0.177716E+01 0.216727E-01 - m_diagonalize : 0.439985E-01 0.536567E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290134E+00 0.353822E-02 - local pseudopotentials : 0.598907E-03 0.730375E-05 - non-local pseudopotentials : 0.284108E+01 0.346474E-01 - hartree potentials : 0.115199E-01 0.140487E-03 - ion-ion interaction : 0.118303E+01 0.144272E-01 - structure factors : 0.901413E-01 0.109928E-02 - phase factors : 0.550747E-04 0.671643E-06 - masking and packing : 0.412106E+00 0.502569E-02 - queue fft : 0.386566E+01 0.471422E-01 - queue fft (serial) : 0.209586E+01 0.255592E-01 - queue fft (message passing): 0.147243E+01 0.179565E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:59 2011 <<< - Line search: - step= 1.00 grad=-1.5D-03 hess= 8.6D-03 energy= -208.500068 mode=bracket - new step= 0.09 predicted energy= -208.507232 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.135 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.640 beta= 98.017 gamma= 88.853 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223101 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994034E+03 -0.11697E-04 0.19816E-02 - 20 -0.2084994246E+03 -0.22615E-06 0.65971E-06 - 30 -0.2084994252E+03 -0.10127E-07 0.30030E-07 - 40 -0.2084994252E+03 -0.81086E-09 0.43063E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084994252E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420718843E+02 ( 0.50432E+00/electron) - hartree energy : 0.4589546406E+02 ( 0.95616E+00/electron) - exc-corr energy : -0.5249582349E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021898640E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473776349E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438570303E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3229806435E+01 ( -0.67288E-01/electron) - V_Coul (planewave) : 0.9179092812E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787453787E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357472052E+00 - - orbital energies: - 0.7058340E+00 ( 19.207eV) - 0.6078029E+00 ( 16.539eV) - 0.5787917E+00 ( 15.750eV) - 0.5627684E+00 ( 15.314eV) - 0.5582006E+00 ( 15.190eV) - 0.5456564E+00 ( 14.848eV) - 0.5445814E+00 ( 14.819eV) - 0.5442611E+00 ( 14.810eV) - 0.5302173E+00 ( 14.428eV) - 0.5147116E+00 ( 14.006eV) - 0.5068506E+00 ( 13.792eV) - 0.4943765E+00 ( 13.453eV) - 0.4722574E+00 ( 12.851eV) - 0.4664577E+00 ( 12.693eV) - 0.4623852E+00 ( 12.582eV) - 0.4342636E+00 ( 11.817eV) - 0.4243459E+00 ( 11.547eV) - 0.4198295E+00 ( 11.424eV) - 0.4028900E+00 ( 10.963eV) - 0.3920103E+00 ( 10.667eV) - 0.3618467E+00 ( 9.846eV) - 0.3548525E+00 ( 9.656eV) - 0.3390196E+00 ( 9.225eV) - 0.3285711E+00 ( 8.941eV) - 0.3207371E+00 ( 8.728eV) - 0.3190836E+00 ( 8.683eV) - 0.3158646E+00 ( 8.595eV) - 0.2987920E+00 ( 8.131eV) - 0.2742883E+00 ( 7.464eV) - 0.2348478E+00 ( 6.391eV) - 0.2087302E+00 ( 5.680eV) - 0.2042380E+00 ( 5.558eV) - 0.1822104E+00 ( 4.958eV) - 0.1815592E+00 ( 4.941eV) - 0.1698164E+00 ( 4.621eV) - 0.1570779E+00 ( 4.274eV) - -0.5608310E-01 ( -1.526eV) - -0.9188374E-01 ( -2.500eV) - -0.1158180E+00 ( -3.152eV) - -0.1295937E+00 ( -3.526eV) - -0.1359235E+00 ( -3.699eV) - -0.1437509E+00 ( -3.912eV) - -0.1732063E+00 ( -4.713eV) - -0.2269986E+00 ( -6.177eV) - -0.2526155E+00 ( -6.874eV) - -0.2846626E+00 ( -7.746eV) - -0.3075522E+00 ( -8.369eV) - -0.3983452E+00 ( -10.840eV) - - Total PSPW energy : -0.2084994252E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307365E+01 - main loop : 0.127671E+02 - epilogue : 0.357759E-01 - total : 0.158765E+02 - cputime/step: 0.150201E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.104060E+00 0.122423E-02 - dot products : 0.242028E+01 0.284739E-01 - geodesic : 0.250354E+01 0.294534E-01 - ffm_dgemm : 0.446609E+00 0.525422E-02 - fmf_dgemm : 0.178894E+01 0.210464E-01 - m_diagonalize : 0.434682E-01 0.511391E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300955E+00 0.354064E-02 - local pseudopotentials : 0.541210E-03 0.636718E-05 - non-local pseudopotentials : 0.295145E+01 0.347229E-01 - hartree potentials : 0.119517E-01 0.140608E-03 - ion-ion interaction : 0.118233E+01 0.139098E-01 - structure factors : 0.924084E-01 0.108716E-02 - phase factors : 0.572205E-04 0.673182E-06 - masking and packing : 0.424964E+00 0.499958E-02 - queue fft : 0.400270E+01 0.470905E-01 - queue fft (serial) : 0.217213E+01 0.255545E-01 - queue fft (message passing): 0.152424E+01 0.179322E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.869 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225724 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008509E+03 -0.95195E-07 0.10776E-04 - 20 -0.2085008511E+03 -0.15992E-08 0.56983E-08 - 30 -0.2085008511E+03 -0.98487E-09 0.27916E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008511E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419935788E+02 ( 0.50415E+00/electron) - hartree energy : 0.4589089617E+02 ( 0.95606E+00/electron) - exc-corr energy : -0.5249468847E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021876854E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473751938E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438528090E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3231758189E+01 ( -0.67328E-01/electron) - V_Coul (planewave) : 0.9178179233E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787306113E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357976180E+00 - - orbital energies: - 0.7057241E+00 ( 19.204eV) - 0.6077037E+00 ( 16.537eV) - 0.5787122E+00 ( 15.748eV) - 0.5626067E+00 ( 15.309eV) - 0.5580898E+00 ( 15.187eV) - 0.5455853E+00 ( 14.846eV) - 0.5445067E+00 ( 14.817eV) - 0.5442264E+00 ( 14.809eV) - 0.5299810E+00 ( 14.422eV) - 0.5145502E+00 ( 14.002eV) - 0.5067616E+00 ( 13.790eV) - 0.4943107E+00 ( 13.451eV) - 0.4721570E+00 ( 12.848eV) - 0.4664189E+00 ( 12.692eV) - 0.4623184E+00 ( 12.580eV) - 0.4342077E+00 ( 11.815eV) - 0.4242918E+00 ( 11.546eV) - 0.4197166E+00 ( 11.421eV) - 0.4028068E+00 ( 10.961eV) - 0.3918548E+00 ( 10.663eV) - 0.3617738E+00 ( 9.844eV) - 0.3548141E+00 ( 9.655eV) - 0.3389056E+00 ( 9.222eV) - 0.3284590E+00 ( 8.938eV) - 0.3206838E+00 ( 8.726eV) - 0.3190229E+00 ( 8.681eV) - 0.3157607E+00 ( 8.592eV) - 0.2987291E+00 ( 8.129eV) - 0.2740926E+00 ( 7.458eV) - 0.2347338E+00 ( 6.387eV) - 0.2087497E+00 ( 5.680eV) - 0.2041679E+00 ( 5.556eV) - 0.1821402E+00 ( 4.956eV) - 0.1814506E+00 ( 4.938eV) - 0.1697958E+00 ( 4.620eV) - 0.1570779E+00 ( 4.274eV) - -0.5621619E-01 ( -1.530eV) - -0.9205205E-01 ( -2.505eV) - -0.1159052E+00 ( -3.154eV) - -0.1296938E+00 ( -3.529eV) - -0.1360356E+00 ( -3.702eV) - -0.1438022E+00 ( -3.913eV) - -0.1731959E+00 ( -4.713eV) - -0.2270013E+00 ( -6.177eV) - -0.2526681E+00 ( -6.876eV) - -0.2846577E+00 ( -7.746eV) - -0.3076324E+00 ( -8.371eV) - -0.3983486E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008511E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307357E+01 - main loop : 0.794896E+01 - epilogue : 0.360670E-01 - total : 0.110586E+02 - cputime/step: 0.155862E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.623522E-01 0.122259E-02 - dot products : 0.146493E+01 0.287242E-01 - geodesic : 0.144155E+01 0.282656E-01 - ffm_dgemm : 0.262625E+00 0.514950E-02 - fmf_dgemm : 0.108955E+01 0.213637E-01 - m_diagonalize : 0.263708E-01 0.517074E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180308E+00 0.353544E-02 - local pseudopotentials : 0.569820E-03 0.111729E-04 - non-local pseudopotentials : 0.191940E+01 0.376353E-01 - hartree potentials : 0.722814E-02 0.141728E-03 - ion-ion interaction : 0.886761E+00 0.173875E-01 - structure factors : 0.650358E-01 0.127521E-02 - phase factors : 0.588894E-04 0.115469E-05 - masking and packing : 0.253492E+00 0.497042E-02 - queue fft : 0.236633E+01 0.463987E-01 - queue fft (serial) : 0.129844E+01 0.254595E-01 - queue fft (message passing): 0.883335E+00 0.173203E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.131 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.000 gamma= 88.880 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227475 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071385E+03 -0.17160E-06 0.15531E-04 - 20 -0.2085071388E+03 -0.39676E-08 0.78408E-08 - 30 -0.2085071388E+03 -0.78528E-09 0.20140E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071388E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419325722E+02 ( 0.50403E+00/electron) - hartree energy : 0.4589267422E+02 ( 0.95610E+00/electron) - exc-corr energy : -0.5249498674E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021862227E+03 ( -0.96279E+01/ion) - - kinetic (planewave) : 0.1473866422E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438654289E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3239816824E+01 ( -0.67496E-01/electron) - V_Coul (planewave) : 0.9178534844E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787348763E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358517647E+00 - - orbital energies: - 0.7056659E+00 ( 19.202eV) - 0.6078276E+00 ( 16.540eV) - 0.5787210E+00 ( 15.748eV) - 0.5622956E+00 ( 15.301eV) - 0.5574223E+00 ( 15.168eV) - 0.5454610E+00 ( 14.843eV) - 0.5443634E+00 ( 14.813eV) - 0.5442440E+00 ( 14.810eV) - 0.5300056E+00 ( 14.422eV) - 0.5144982E+00 ( 14.000eV) - 0.5066977E+00 ( 13.788eV) - 0.4943189E+00 ( 13.451eV) - 0.4721753E+00 ( 12.849eV) - 0.4660820E+00 ( 12.683eV) - 0.4623542E+00 ( 12.581eV) - 0.4340887E+00 ( 11.812eV) - 0.4242284E+00 ( 11.544eV) - 0.4193354E+00 ( 11.411eV) - 0.4027688E+00 ( 10.960eV) - 0.3918735E+00 ( 10.664eV) - 0.3616538E+00 ( 9.841eV) - 0.3546786E+00 ( 9.651eV) - 0.3388756E+00 ( 9.221eV) - 0.3283800E+00 ( 8.936eV) - 0.3206396E+00 ( 8.725eV) - 0.3189866E+00 ( 8.680eV) - 0.3156761E+00 ( 8.590eV) - 0.2986676E+00 ( 8.127eV) - 0.2739821E+00 ( 7.455eV) - 0.2346573E+00 ( 6.385eV) - 0.2087870E+00 ( 5.681eV) - 0.2041192E+00 ( 5.554eV) - 0.1821714E+00 ( 4.957eV) - 0.1814540E+00 ( 4.938eV) - 0.1697683E+00 ( 4.620eV) - 0.1569846E+00 ( 4.272eV) - -0.5636018E-01 ( -1.534eV) - -0.9206653E-01 ( -2.505eV) - -0.1159220E+00 ( -3.154eV) - -0.1296953E+00 ( -3.529eV) - -0.1360520E+00 ( -3.702eV) - -0.1437786E+00 ( -3.912eV) - -0.1731349E+00 ( -4.711eV) - -0.2269406E+00 ( -6.175eV) - -0.2526688E+00 ( -6.876eV) - -0.2845870E+00 ( -7.744eV) - -0.3077471E+00 ( -8.374eV) - -0.3983278E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071388E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308666E+01 - main loop : 0.862581E+01 - epilogue : 0.360949E-01 - total : 0.117486E+02 - cputime/step: 0.151330E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.700076E-01 0.122820E-02 - dot products : 0.160446E+01 0.281484E-01 - geodesic : 0.161533E+01 0.283391E-01 - ffm_dgemm : 0.302289E+00 0.530332E-02 - fmf_dgemm : 0.119935E+01 0.210412E-01 - m_diagonalize : 0.294607E-01 0.516854E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201642E+00 0.353757E-02 - local pseudopotentials : 0.612020E-03 0.107372E-04 - non-local pseudopotentials : 0.200816E+01 0.352309E-01 - hartree potentials : 0.806594E-02 0.141508E-03 - ion-ion interaction : 0.886702E+00 0.155562E-01 - structure factors : 0.668564E-01 0.117292E-02 - phase factors : 0.550747E-04 0.966223E-06 - masking and packing : 0.284210E+00 0.498614E-02 - queue fft : 0.265407E+01 0.465626E-01 - queue fft (serial) : 0.144480E+01 0.253473E-01 - queue fft (message passing): 0.100454E+01 0.176235E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995523690435 48.00000000000000 4.4763095651489948E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.869 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225724 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008510E+03 -0.14749E-06 0.15040E-04 - 20 -0.2085008513E+03 -0.32437E-08 0.65194E-08 - 30 -0.2085008513E+03 -0.80877E-09 0.12693E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008513E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419926751E+02 ( 0.50415E+00/electron) - hartree energy : 0.4589059154E+02 ( 0.95605E+00/electron) - exc-corr energy : -0.5249469465E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021879002E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473752569E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438522506E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3231854336E+01 ( -0.67330E-01/electron) - V_Coul (planewave) : 0.9178118309E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787306756E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357983014E+00 - - orbital energies: - 0.7057295E+00 ( 19.204eV) - 0.6077026E+00 ( 16.537eV) - 0.5787096E+00 ( 15.748eV) - 0.5626061E+00 ( 15.309eV) - 0.5580879E+00 ( 15.186eV) - 0.5455809E+00 ( 14.846eV) - 0.5445043E+00 ( 14.817eV) - 0.5442244E+00 ( 14.809eV) - 0.5299795E+00 ( 14.422eV) - 0.5145516E+00 ( 14.002eV) - 0.5067617E+00 ( 13.790eV) - 0.4943118E+00 ( 13.451eV) - 0.4721553E+00 ( 12.848eV) - 0.4664191E+00 ( 12.692eV) - 0.4623174E+00 ( 12.580eV) - 0.4342038E+00 ( 11.815eV) - 0.4242915E+00 ( 11.546eV) - 0.4197164E+00 ( 11.421eV) - 0.4028044E+00 ( 10.961eV) - 0.3918504E+00 ( 10.663eV) - 0.3617731E+00 ( 9.844eV) - 0.3548163E+00 ( 9.655eV) - 0.3389093E+00 ( 9.222eV) - 0.3284595E+00 ( 8.938eV) - 0.3206831E+00 ( 8.726eV) - 0.3190232E+00 ( 8.681eV) - 0.3157580E+00 ( 8.592eV) - 0.2987275E+00 ( 8.129eV) - 0.2740928E+00 ( 7.459eV) - 0.2347342E+00 ( 6.387eV) - 0.2087498E+00 ( 5.680eV) - 0.2041653E+00 ( 5.556eV) - 0.1821384E+00 ( 4.956eV) - 0.1814506E+00 ( 4.938eV) - 0.1697933E+00 ( 4.620eV) - 0.1570756E+00 ( 4.274eV) - -0.5621682E-01 ( -1.530eV) - -0.9205622E-01 ( -2.505eV) - -0.1159036E+00 ( -3.154eV) - -0.1296933E+00 ( -3.529eV) - -0.1360364E+00 ( -3.702eV) - -0.1438026E+00 ( -3.913eV) - -0.1731971E+00 ( -4.713eV) - -0.2270022E+00 ( -6.177eV) - -0.2526683E+00 ( -6.876eV) - -0.2846585E+00 ( -7.746eV) - -0.3076391E+00 ( -8.371eV) - -0.3983502E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008513E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308702E+01 - main loop : 0.830601E+01 - epilogue : 0.372031E-01 - total : 0.114302E+02 - cputime/step: 0.151018E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.670636E-01 0.121934E-02 - dot products : 0.148571E+01 0.270129E-01 - geodesic : 0.142214E+01 0.258571E-01 - ffm_dgemm : 0.289088E+00 0.525614E-02 - fmf_dgemm : 0.118699E+01 0.215817E-01 - m_diagonalize : 0.282533E-01 0.513697E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194466E+00 0.353575E-02 - local pseudopotentials : 0.615120E-03 0.111840E-04 - non-local pseudopotentials : 0.202093E+01 0.367441E-01 - hartree potentials : 0.770235E-02 0.140043E-03 - ion-ion interaction : 0.886996E+00 0.161272E-01 - structure factors : 0.666800E-01 0.121236E-02 - phase factors : 0.629425E-04 0.114441E-05 - masking and packing : 0.274890E+00 0.499800E-02 - queue fft : 0.256322E+01 0.466040E-01 - queue fft (serial) : 0.140688E+01 0.255797E-01 - queue fft (message passing): 0.957917E+00 0.174167E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.869 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225724 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008516E+03 -0.48816E-09 0.10008E-06 - 20 -0.2085008516E+03 -0.32766E-09 0.23743E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008516E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419919103E+02 ( 0.50415E+00/electron) - hartree energy : 0.4589008751E+02 ( 0.95604E+00/electron) - exc-corr energy : -0.5249470928E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021883293E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473752883E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438513346E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3231854220E+01 ( -0.67330E-01/electron) - V_Coul (planewave) : 0.9178017502E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787308345E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357988553E+00 - - orbital energies: - 0.7057329E+00 ( 19.204eV) - 0.6077012E+00 ( 16.537eV) - 0.5787049E+00 ( 15.747eV) - 0.5626044E+00 ( 15.309eV) - 0.5580834E+00 ( 15.186eV) - 0.5455719E+00 ( 14.846eV) - 0.5445008E+00 ( 14.817eV) - 0.5442208E+00 ( 14.809eV) - 0.5299781E+00 ( 14.422eV) - 0.5145551E+00 ( 14.002eV) - 0.5067631E+00 ( 13.790eV) - 0.4943151E+00 ( 13.451eV) - 0.4721537E+00 ( 12.848eV) - 0.4664212E+00 ( 12.692eV) - 0.4623161E+00 ( 12.580eV) - 0.4341979E+00 ( 11.815eV) - 0.4242929E+00 ( 11.546eV) - 0.4197166E+00 ( 11.421eV) - 0.4027995E+00 ( 10.961eV) - 0.3918429E+00 ( 10.663eV) - 0.3617728E+00 ( 9.844eV) - 0.3548217E+00 ( 9.655eV) - 0.3389173E+00 ( 9.222eV) - 0.3284615E+00 ( 8.938eV) - 0.3206835E+00 ( 8.726eV) - 0.3190240E+00 ( 8.681eV) - 0.3157541E+00 ( 8.592eV) - 0.2987256E+00 ( 8.129eV) - 0.2740942E+00 ( 7.459eV) - 0.2347353E+00 ( 6.388eV) - 0.2087521E+00 ( 5.680eV) - 0.2041632E+00 ( 5.556eV) - 0.1821358E+00 ( 4.956eV) - 0.1814531E+00 ( 4.938eV) - 0.1697911E+00 ( 4.620eV) - 0.1570738E+00 ( 4.274eV) - -0.5621575E-01 ( -1.530eV) - -0.9206488E-01 ( -2.505eV) - -0.1158989E+00 ( -3.154eV) - -0.1296923E+00 ( -3.529eV) - -0.1360358E+00 ( -3.702eV) - -0.1438029E+00 ( -3.913eV) - -0.1731975E+00 ( -4.713eV) - -0.2270021E+00 ( -6.177eV) - -0.2526673E+00 ( -6.875eV) - -0.2846575E+00 ( -7.746eV) - -0.3076506E+00 ( -8.372eV) - -0.3983508E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008516E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307967E+01 - main loop : 0.435987E+01 - epilogue : 0.354309E-01 - total : 0.747497E+01 - cputime/step: 0.155710E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.370829E-01 0.132439E-02 - dot products : 0.708862E+00 0.253165E-01 - geodesic : 0.695690E+00 0.248461E-01 - ffm_dgemm : 0.140292E+00 0.501042E-02 - fmf_dgemm : 0.561399E+00 0.200499E-01 - m_diagonalize : 0.139170E-01 0.497035E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993214E-01 0.354719E-02 - local pseudopotentials : 0.623941E-03 0.222836E-04 - non-local pseudopotentials : 0.954169E+00 0.340775E-01 - hartree potentials : 0.354600E-02 0.126643E-03 - ion-ion interaction : 0.591151E+00 0.211125E-01 - structure factors : 0.381432E-01 0.136226E-02 - phase factors : 0.691414E-04 0.246934E-05 - masking and packing : 0.166151E+00 0.593397E-02 - queue fft : 0.137440E+01 0.490857E-01 - queue fft (serial) : 0.740644E+00 0.264516E-01 - queue fft (message passing): 0.535421E+00 0.191222E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:56 2011 <<< -warning: line search wanted E= -208.507232 found E= -208.499425 Giving up search, set alpha= 0.01 - - -------- - Step 106 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97358351 5.51692473 3.05503428 - 2 Si 14.0000 4.37599777 6.31817023 6.56416606 - 3 Si 14.0000 1.97632883 10.00425144 3.33459486 - 4 Si 14.0000 3.37325245 1.83084352 6.28460548 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23101210 9.16272895 8.73019385 - 7 Mg 12.0000 4.11856918 2.67236601 0.88900649 - 8 O 8.0000 0.11051751 8.30904605 1.63651611 - 9 O 8.0000 5.23906377 3.52604891 7.98268423 - 10 O 8.0000 3.48994576 7.26655042 3.45086013 - 11 O 8.0000 1.85963553 4.56854454 6.16834022 - 12 O 8.0000 0.58277582 5.83647774 9.57232979 - 13 O 8.0000 4.76680546 5.99861722 0.04687055 - 14 O 8.0000 1.26913500 2.12493599 2.33528926 - 15 O 8.0000 4.08044628 9.71015897 7.28391109 - 16 O 8.0000 4.60113793 11.32954876 3.57846714 - 17 O 8.0000 0.74844336 0.50554620 6.04073320 - 18 O 8.0000 0.13162854 7.73323345 5.60396824 - 19 O 8.0000 5.21795274 4.10186151 4.01523211 - 20 H 1.0000 5.56483901 9.28915749 4.85897375 - 21 H 1.0000 -0.21525773 2.54593747 4.76022659 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.645 beta= 98.005 gamma= 88.872 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.645 beta= 98.005 gamma= 88.872 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226161 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071852E+03 -0.13310E-06 0.11410E-04 - 20 -0.2085071855E+03 -0.26019E-08 0.48482E-08 - 30 -0.2085071855E+03 -0.93578E-09 0.64651E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071855E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419706692E+02 ( 0.50411E+00/electron) - hartree energy : 0.4589566083E+02 ( 0.95616E+00/electron) - exc-corr energy : -0.5249572812E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021873205E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473905244E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438696125E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3240709579E+01 ( -0.67515E-01/electron) - V_Coul (planewave) : 0.9179132166E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787445706E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8358302407E+00 - - orbital energies: - 0.7057248E+00 ( 19.204eV) - 0.6078823E+00 ( 16.541eV) - 0.5787747E+00 ( 15.749eV) - 0.5623812E+00 ( 15.303eV) - 0.5574816E+00 ( 15.170eV) - 0.5455014E+00 ( 14.844eV) - 0.5444092E+00 ( 14.814eV) - 0.5442739E+00 ( 14.811eV) - 0.5300636E+00 ( 14.424eV) - 0.5145778E+00 ( 14.002eV) - 0.5067409E+00 ( 13.789eV) - 0.4943545E+00 ( 13.452eV) - 0.4722269E+00 ( 12.850eV) - 0.4661032E+00 ( 12.683eV) - 0.4623945E+00 ( 12.582eV) - 0.4341211E+00 ( 11.813eV) - 0.4242414E+00 ( 11.544eV) - 0.4193984E+00 ( 11.413eV) - 0.4028149E+00 ( 10.961eV) - 0.3919120E+00 ( 10.665eV) - 0.3616919E+00 ( 9.842eV) - 0.3546917E+00 ( 9.652eV) - 0.3389319E+00 ( 9.223eV) - 0.3284319E+00 ( 8.937eV) - 0.3206730E+00 ( 8.726eV) - 0.3190181E+00 ( 8.681eV) - 0.3157293E+00 ( 8.592eV) - 0.2987062E+00 ( 8.128eV) - 0.2740063E+00 ( 7.456eV) - 0.2347094E+00 ( 6.387eV) - 0.2087802E+00 ( 5.681eV) - 0.2041486E+00 ( 5.555eV) - 0.1821930E+00 ( 4.958eV) - 0.1815026E+00 ( 4.939eV) - 0.1697674E+00 ( 4.620eV) - 0.1569913E+00 ( 4.272eV) - -0.5628428E-01 ( -1.532eV) - -0.9197868E-01 ( -2.503eV) - -0.1158692E+00 ( -3.153eV) - -0.1296403E+00 ( -3.528eV) - -0.1359899E+00 ( -3.701eV) - -0.1437454E+00 ( -3.912eV) - -0.1731284E+00 ( -4.711eV) - -0.2269331E+00 ( -6.175eV) - -0.2526379E+00 ( -6.875eV) - -0.2845878E+00 ( -7.744eV) - -0.3076998E+00 ( -8.373eV) - -0.3983231E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071855E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00356 -0.00138 0.00147 ) - 2 Si ( 0.00356 0.00138 -0.00147 ) - 3 Si ( 0.00212 -0.00299 -0.00001 ) - 4 Si ( -0.00212 0.00299 0.00001 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00109 -0.00371 -0.00393 ) - 7 Mg ( 0.00109 0.00371 0.00393 ) - 8 O ( 0.00019 0.00048 0.00216 ) - 9 O ( -0.00019 -0.00048 -0.00216 ) - 10 O ( 0.00199 0.00317 -0.00172 ) - 11 O ( -0.00199 -0.00317 0.00172 ) - 12 O ( 0.00014 0.00917 -0.00198 ) - 13 O ( -0.00014 -0.00917 0.00198 ) - 14 O ( -0.00176 0.00914 -0.00095 ) - 15 O ( 0.00176 -0.00914 0.00095 ) - 16 O ( -0.00213 -0.00229 0.00190 ) - 17 O ( 0.00213 0.00229 -0.00190 ) - 18 O ( -0.00041 -0.00619 0.00398 ) - 19 O ( 0.00041 0.00619 -0.00398 ) - 20 H ( 0.00059 0.00049 0.00126 ) - 21 H ( -0.00059 -0.00049 -0.00126 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.256026E-01 - |F|/nion = 0.121917E-02 - max|Fatom|= 0.937733E-02 ( 0.482eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00419 -0.00533 0.00532 ) - ( -0.01061 0.00639 -0.01265 ) - ( 0.00769 -0.01122 0.00041 ) - =================================================== - |S| = 0.23935E-01 - pressure = 0.366E-02 au - = 0.108E+01 Mbar - = 0.108E+03 GPa - = 0.106E+07 atm - - - dE/da = 0.00398 - dE/db = 0.00639 - dE/dc = -0.00130 - dE/dalpha = 0.12425 - dE/dbeta = -0.05189 - dE/dgamma = 0.07598 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307481E+01 - main loop : 0.125753E+02 - epilogue : 0.384591E-01 - total : 0.156886E+02 - cputime/step: 0.241833E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.917590E-01 0.176460E-02 - dot products : 0.163958E+01 0.315304E-01 - geodesic : 0.146325E+01 0.281394E-01 - ffm_dgemm : 0.282905E+00 0.544048E-02 - fmf_dgemm : 0.110603E+01 0.212698E-01 - m_diagonalize : 0.275772E-01 0.530330E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184565E+00 0.354933E-02 - local pseudopotentials : 0.517583E-02 0.995352E-04 - non-local pseudopotentials : 0.210356E+01 0.404531E-01 - hartree potentials : 0.728178E-02 0.140034E-03 - ion-ion interaction : 0.183582E+01 0.353042E-01 - structure factors : 0.794985E-01 0.152882E-02 - phase factors : 0.619888E-04 0.119209E-05 - masking and packing : 0.285200E+00 0.548461E-02 - queue fft : 0.244474E+01 0.470143E-01 - queue fft (serial) : 0.132443E+01 0.254699E-01 - queue fft (message passing): 0.935069E+00 0.179821E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 106 -208.50718551 -1.5D-05 0.12425 0.03706 0.00002 0.00010 6084.7 - ok ok - - Forcing step in negative mode 1 eval=-1.3D+00 grad= 2.4D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992071028127 48.00000000000000 7.9289718733832615E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.160 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.400 0.751 9.614 > - reciprocal: b1=< 0.936 0.000 0.136 > - b2=< -0.014 0.573 -0.047 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.959 c= 9.745 - alpha= 85.577 beta= 98.150 gamma= 88.631 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64184719 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085000602E+03 -0.13569E-04 0.22412E-02 - 20 -0.2085000854E+03 -0.28804E-06 0.82053E-06 - 30 -0.2085000862E+03 -0.12377E-07 0.36513E-07 - 40 -0.2085000862E+03 -0.99743E-09 0.51629E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085000862E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2431304629E+02 ( 0.50652E+00/electron) - hartree energy : 0.4598430028E+02 ( 0.95801E+00/electron) - exc-corr energy : -0.5251777285E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022142694E+03 ( -0.96293E+01/ion) - - kinetic (planewave) : 0.1474917285E+03 ( 0.30727E+01/electron) - V_local (planewave) : -0.1439895577E+03 ( -0.29998E+01/electron) - V_nl (planewave) : -0.3254514998E+01 ( -0.67802E-01/electron) - V_Coul (planewave) : 0.9196860056E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6790321006E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8351565438E+00 - - orbital energies: - 0.7075558E+00 ( 19.254eV) - 0.6093214E+00 ( 16.581eV) - 0.5803022E+00 ( 15.791eV) - 0.5652044E+00 ( 15.380eV) - 0.5599555E+00 ( 15.237eV) - 0.5470615E+00 ( 14.886eV) - 0.5458931E+00 ( 14.855eV) - 0.5447290E+00 ( 14.823eV) - 0.5318387E+00 ( 14.472eV) - 0.5169665E+00 ( 14.067eV) - 0.5080624E+00 ( 13.825eV) - 0.4953943E+00 ( 13.480eV) - 0.4738065E+00 ( 12.893eV) - 0.4670113E+00 ( 12.708eV) - 0.4633170E+00 ( 12.608eV) - 0.4351338E+00 ( 11.841eV) - 0.4247079E+00 ( 11.557eV) - 0.4215626E+00 ( 11.471eV) - 0.4042301E+00 ( 11.000eV) - 0.3930822E+00 ( 10.696eV) - 0.3628985E+00 ( 9.875eV) - 0.3552754E+00 ( 9.668eV) - 0.3406186E+00 ( 9.269eV) - 0.3301275E+00 ( 8.983eV) - 0.3218252E+00 ( 8.757eV) - 0.3199144E+00 ( 8.705eV) - 0.3172041E+00 ( 8.632eV) - 0.2997963E+00 ( 8.158eV) - 0.2749784E+00 ( 7.483eV) - 0.2363730E+00 ( 6.432eV) - 0.2084844E+00 ( 5.673eV) - 0.2050191E+00 ( 5.579eV) - 0.1829136E+00 ( 4.977eV) - 0.1827728E+00 ( 4.974eV) - 0.1697749E+00 ( 4.620eV) - 0.1572135E+00 ( 4.278eV) - -0.5390698E-01 ( -1.467eV) - -0.8941644E-01 ( -2.433eV) - -0.1142946E+00 ( -3.110eV) - -0.1281043E+00 ( -3.486eV) - -0.1342587E+00 ( -3.653eV) - -0.1428212E+00 ( -3.886eV) - -0.1730529E+00 ( -4.709eV) - -0.2268307E+00 ( -6.172eV) - -0.2517961E+00 ( -6.852eV) - -0.2847611E+00 ( -7.749eV) - -0.3062723E+00 ( -8.334eV) - -0.3982871E+00 ( -10.838eV) - - Total PSPW energy : -0.2085000862E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308024E+01 - main loop : 0.125640E+02 - epilogue : 0.365400E-01 - total : 0.156808E+02 - cputime/step: 0.147811E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.102772E+00 0.120908E-02 - dot products : 0.234022E+01 0.275320E-01 - geodesic : 0.226814E+01 0.266840E-01 - ffm_dgemm : 0.442602E+00 0.520708E-02 - fmf_dgemm : 0.177743E+01 0.209110E-01 - m_diagonalize : 0.436931E-01 0.514036E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300675E+00 0.353735E-02 - local pseudopotentials : 0.544786E-03 0.640925E-05 - non-local pseudopotentials : 0.302920E+01 0.356376E-01 - hartree potentials : 0.121641E-01 0.143107E-03 - ion-ion interaction : 0.118211E+01 0.139072E-01 - structure factors : 0.933948E-01 0.109876E-02 - phase factors : 0.576973E-04 0.678792E-06 - masking and packing : 0.408383E+00 0.480451E-02 - queue fft : 0.395361E+01 0.465131E-01 - queue fft (serial) : 0.216070E+01 0.254200E-01 - queue fft (message passing): 0.148194E+01 0.174346E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:28 2011 <<< - Line search: - step= 1.00 grad=-1.4D-03 hess= 8.5D-03 energy= -208.500086 mode=bracket - new step= 0.08 predicted energy= -208.507243 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.135 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.374 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.962 c= 9.745 - alpha= 85.639 beta= 98.017 gamma= 88.852 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64222707 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994124E+03 -0.11095E-04 0.18700E-02 - 20 -0.2084994328E+03 -0.22505E-06 0.65748E-06 - 30 -0.2084994334E+03 -0.99271E-08 0.29169E-07 - 40 -0.2084994335E+03 -0.80837E-09 0.42316E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084994335E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420771170E+02 ( 0.50433E+00/electron) - hartree energy : 0.4589620626E+02 ( 0.95617E+00/electron) - exc-corr energy : -0.5249601514E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021897113E+03 ( -0.96281E+01/ion) - - kinetic (planewave) : 0.1473785888E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438585093E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3229992703E+01 ( -0.67292E-01/electron) - V_Coul (planewave) : 0.9179241252E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787478760E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357447177E+00 - - orbital energies: - 0.7058500E+00 ( 19.207eV) - 0.6078081E+00 ( 16.539eV) - 0.5787989E+00 ( 15.750eV) - 0.5627825E+00 ( 15.314eV) - 0.5582121E+00 ( 15.190eV) - 0.5456649E+00 ( 14.848eV) - 0.5445918E+00 ( 14.819eV) - 0.5442583E+00 ( 14.810eV) - 0.5302264E+00 ( 14.428eV) - 0.5147239E+00 ( 14.006eV) - 0.5068569E+00 ( 13.792eV) - 0.4943852E+00 ( 13.453eV) - 0.4722598E+00 ( 12.851eV) - 0.4664573E+00 ( 12.693eV) - 0.4623879E+00 ( 12.582eV) - 0.4342667E+00 ( 11.817eV) - 0.4243481E+00 ( 11.547eV) - 0.4198364E+00 ( 11.424eV) - 0.4028999E+00 ( 10.964eV) - 0.3920176E+00 ( 10.667eV) - 0.3618524E+00 ( 9.847eV) - 0.3548569E+00 ( 9.656eV) - 0.3390298E+00 ( 9.226eV) - 0.3285817E+00 ( 8.941eV) - 0.3207439E+00 ( 8.728eV) - 0.3190899E+00 ( 8.683eV) - 0.3158732E+00 ( 8.595eV) - 0.2987935E+00 ( 8.131eV) - 0.2742933E+00 ( 7.464eV) - 0.2348588E+00 ( 6.391eV) - 0.2087242E+00 ( 5.680eV) - 0.2042387E+00 ( 5.558eV) - 0.1822126E+00 ( 4.958eV) - 0.1815653E+00 ( 4.941eV) - 0.1698152E+00 ( 4.621eV) - 0.1570755E+00 ( 4.274eV) - -0.5606611E-01 ( -1.526eV) - -0.9186819E-01 ( -2.500eV) - -0.1158108E+00 ( -3.151eV) - -0.1295844E+00 ( -3.526eV) - -0.1359199E+00 ( -3.699eV) - -0.1437459E+00 ( -3.912eV) - -0.1732072E+00 ( -4.713eV) - -0.2269995E+00 ( -6.177eV) - -0.2526143E+00 ( -6.874eV) - -0.2846685E+00 ( -7.746eV) - -0.3075477E+00 ( -8.369eV) - -0.3983494E+00 ( -10.840eV) - - Total PSPW energy : -0.2084994335E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309036E+01 - main loop : 0.125442E+02 - epilogue : 0.377600E-01 - total : 0.156724E+02 - cputime/step: 0.147579E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103668E+00 0.121963E-02 - dot products : 0.231125E+01 0.271912E-01 - geodesic : 0.226420E+01 0.266376E-01 - ffm_dgemm : 0.446043E+00 0.524757E-02 - fmf_dgemm : 0.178560E+01 0.210071E-01 - m_diagonalize : 0.434003E-01 0.510592E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300975E+00 0.354088E-02 - local pseudopotentials : 0.611067E-03 0.718902E-05 - non-local pseudopotentials : 0.298624E+01 0.351323E-01 - hartree potentials : 0.120623E-01 0.141910E-03 - ion-ion interaction : 0.118180E+01 0.139035E-01 - structure factors : 0.921557E-01 0.108418E-02 - phase factors : 0.588894E-04 0.692816E-06 - masking and packing : 0.421875E+00 0.496324E-02 - queue fft : 0.399008E+01 0.469421E-01 - queue fft (serial) : 0.216709E+01 0.254952E-01 - queue fft (message passing): 0.151230E+01 0.177917E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.008 gamma= 88.867 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225297 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008646E+03 -0.86531E-07 0.96251E-05 - 20 -0.2085008647E+03 -0.16155E-08 0.53229E-08 - 30 -0.2085008647E+03 -0.88680E-09 0.26490E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008647E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420043938E+02 ( 0.50418E+00/electron) - hartree energy : 0.4589182717E+02 ( 0.95608E+00/electron) - exc-corr energy : -0.5249492166E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021879211E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473764018E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438542249E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3232026126E+01 ( -0.67334E-01/electron) - V_Coul (planewave) : 0.9178365433E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787336579E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357916256E+00 - - orbital energies: - 0.7057429E+00 ( 19.204eV) - 0.6077186E+00 ( 16.537eV) - 0.5787275E+00 ( 15.748eV) - 0.5626316E+00 ( 15.310eV) - 0.5581075E+00 ( 15.187eV) - 0.5455986E+00 ( 14.847eV) - 0.5445207E+00 ( 14.817eV) - 0.5442320E+00 ( 14.809eV) - 0.5299977E+00 ( 14.422eV) - 0.5145731E+00 ( 14.002eV) - 0.5067739E+00 ( 13.790eV) - 0.4943217E+00 ( 13.451eV) - 0.4721706E+00 ( 12.849eV) - 0.4664241E+00 ( 12.692eV) - 0.4623291E+00 ( 12.581eV) - 0.4342165E+00 ( 11.816eV) - 0.4242957E+00 ( 11.546eV) - 0.4197341E+00 ( 11.422eV) - 0.4028207E+00 ( 10.961eV) - 0.3918662E+00 ( 10.663eV) - 0.3617847E+00 ( 9.845eV) - 0.3548185E+00 ( 9.655eV) - 0.3389222E+00 ( 9.223eV) - 0.3284748E+00 ( 8.938eV) - 0.3206936E+00 ( 8.727eV) - 0.3190323E+00 ( 8.681eV) - 0.3157763E+00 ( 8.593eV) - 0.2987391E+00 ( 8.129eV) - 0.2740999E+00 ( 7.459eV) - 0.2347495E+00 ( 6.388eV) - 0.2087466E+00 ( 5.680eV) - 0.2041754E+00 ( 5.556eV) - 0.1821460E+00 ( 4.956eV) - 0.1814642E+00 ( 4.938eV) - 0.1697953E+00 ( 4.620eV) - 0.1570789E+00 ( 4.274eV) - -0.5619297E-01 ( -1.529eV) - -0.9202633E-01 ( -2.504eV) - -0.1158901E+00 ( -3.154eV) - -0.1296778E+00 ( -3.529eV) - -0.1360191E+00 ( -3.701eV) - -0.1437927E+00 ( -3.913eV) - -0.1731945E+00 ( -4.713eV) - -0.2269997E+00 ( -6.177eV) - -0.2526601E+00 ( -6.875eV) - -0.2846594E+00 ( -7.746eV) - -0.3076195E+00 ( -8.371eV) - -0.3983485E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008647E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307365E+01 - main loop : 0.783963E+01 - epilogue : 0.364861E-01 - total : 0.109498E+02 - cputime/step: 0.150762E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.646341E-01 0.124296E-02 - dot products : 0.133773E+01 0.257256E-01 - geodesic : 0.132585E+01 0.254971E-01 - ffm_dgemm : 0.271654E+00 0.522411E-02 - fmf_dgemm : 0.111284E+01 0.214008E-01 - m_diagonalize : 0.269587E-01 0.518437E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184297E+00 0.354418E-02 - local pseudopotentials : 0.537872E-03 0.103437E-04 - non-local pseudopotentials : 0.180376E+01 0.346877E-01 - hartree potentials : 0.689149E-02 0.132529E-03 - ion-ion interaction : 0.887380E+00 0.170650E-01 - structure factors : 0.622573E-01 0.119726E-02 - phase factors : 0.669956E-04 0.128838E-05 - masking and packing : 0.278312E+00 0.535216E-02 - queue fft : 0.249052E+01 0.478946E-01 - queue fft (serial) : 0.135476E+01 0.260531E-01 - queue fft (message passing): 0.949777E+00 0.182649E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:54 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.646 beta= 98.002 gamma= 88.877 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227026 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071559E+03 -0.16681E-06 0.15027E-04 - 20 -0.2085071563E+03 -0.38276E-08 0.75880E-08 - 30 -0.2085071563E+03 -0.70483E-09 0.20097E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071563E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419471220E+02 ( 0.50406E+00/electron) - hartree energy : 0.4589373158E+02 ( 0.95612E+00/electron) - exc-corr energy : -0.5249524741E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021867181E+03 ( -0.96279E+01/ion) - - kinetic (planewave) : 0.1473880174E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438668025E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3240137180E+01 ( -0.67503E-01/electron) - V_Coul (planewave) : 0.9178746316E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6787382863E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358434245E+00 - - orbital energies: - 0.7056864E+00 ( 19.203eV) - 0.6078491E+00 ( 16.541eV) - 0.5787416E+00 ( 15.748eV) - 0.5623277E+00 ( 15.302eV) - 0.5574442E+00 ( 15.169eV) - 0.5454761E+00 ( 14.843eV) - 0.5443798E+00 ( 14.813eV) - 0.5442567E+00 ( 14.810eV) - 0.5300274E+00 ( 14.423eV) - 0.5145282E+00 ( 14.001eV) - 0.5067141E+00 ( 13.789eV) - 0.4943316E+00 ( 13.452eV) - 0.4721962E+00 ( 12.849eV) - 0.4660910E+00 ( 12.683eV) - 0.4623703E+00 ( 12.582eV) - 0.4341014E+00 ( 11.813eV) - 0.4242333E+00 ( 11.544eV) - 0.4193599E+00 ( 11.411eV) - 0.4027855E+00 ( 10.960eV) - 0.3918877E+00 ( 10.664eV) - 0.3616683E+00 ( 9.842eV) - 0.3546830E+00 ( 9.651eV) - 0.3388965E+00 ( 9.222eV) - 0.3283990E+00 ( 8.936eV) - 0.3206518E+00 ( 8.725eV) - 0.3189981E+00 ( 8.680eV) - 0.3156961E+00 ( 8.591eV) - 0.2986833E+00 ( 8.128eV) - 0.2739909E+00 ( 7.456eV) - 0.2346763E+00 ( 6.386eV) - 0.2087857E+00 ( 5.681eV) - 0.2041312E+00 ( 5.555eV) - 0.1821798E+00 ( 4.957eV) - 0.1814727E+00 ( 4.938eV) - 0.1697682E+00 ( 4.620eV) - 0.1569880E+00 ( 4.272eV) - -0.5633278E-01 ( -1.533eV) - -0.9203396E-01 ( -2.504eV) - -0.1159018E+00 ( -3.154eV) - -0.1296747E+00 ( -3.529eV) - -0.1360270E+00 ( -3.702eV) - -0.1437661E+00 ( -3.912eV) - -0.1731320E+00 ( -4.711eV) - -0.2269373E+00 ( -6.175eV) - -0.2526563E+00 ( -6.875eV) - -0.2845858E+00 ( -7.744eV) - -0.3077285E+00 ( -8.374eV) - -0.3983248E+00 ( -10.839eV) - - Total PSPW energy : -0.2085071563E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307273E+01 - main loop : 0.860736E+01 - epilogue : 0.360110E-01 - total : 0.117161E+02 - cputime/step: 0.151006E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.689697E-01 0.121000E-02 - dot products : 0.160653E+01 0.281848E-01 - geodesic : 0.157275E+01 0.275920E-01 - ffm_dgemm : 0.300984E+00 0.528042E-02 - fmf_dgemm : 0.119333E+01 0.209357E-01 - m_diagonalize : 0.289969E-01 0.508718E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201519E+00 0.353541E-02 - local pseudopotentials : 0.627995E-03 0.110174E-04 - non-local pseudopotentials : 0.204412E+01 0.358617E-01 - hartree potentials : 0.825644E-02 0.144850E-03 - ion-ion interaction : 0.886388E+00 0.155507E-01 - structure factors : 0.671082E-01 0.117734E-02 - phase factors : 0.600815E-04 0.105406E-05 - masking and packing : 0.276822E+00 0.485652E-02 - queue fft : 0.263266E+01 0.461870E-01 - queue fft (serial) : 0.144021E+01 0.252668E-01 - queue fft (message passing): 0.987349E+00 0.173219E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995524630116 48.00000000000000 4.4753698837496358E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.008 gamma= 88.867 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225297 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008646E+03 -0.14370E-06 0.14575E-04 - 20 -0.2085008649E+03 -0.31978E-08 0.63455E-08 - 30 -0.2085008649E+03 -0.80513E-09 0.12299E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008649E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420036418E+02 ( 0.50417E+00/electron) - hartree energy : 0.4589152848E+02 ( 0.95607E+00/electron) - exc-corr energy : -0.5249492510E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021881443E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473764522E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438536606E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3232115641E+01 ( -0.67336E-01/electron) - V_Coul (planewave) : 0.9178305696E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787336879E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357921920E+00 - - orbital energies: - 0.7057479E+00 ( 19.205eV) - 0.6077177E+00 ( 16.537eV) - 0.5787254E+00 ( 15.748eV) - 0.5626311E+00 ( 15.310eV) - 0.5581058E+00 ( 15.187eV) - 0.5455947E+00 ( 14.847eV) - 0.5445185E+00 ( 14.817eV) - 0.5442305E+00 ( 14.809eV) - 0.5299962E+00 ( 14.422eV) - 0.5145745E+00 ( 14.002eV) - 0.5067740E+00 ( 13.790eV) - 0.4943228E+00 ( 13.451eV) - 0.4721697E+00 ( 12.848eV) - 0.4664245E+00 ( 12.692eV) - 0.4623281E+00 ( 12.581eV) - 0.4342132E+00 ( 11.816eV) - 0.4242948E+00 ( 11.546eV) - 0.4197339E+00 ( 11.422eV) - 0.4028187E+00 ( 10.961eV) - 0.3918623E+00 ( 10.663eV) - 0.3617840E+00 ( 9.845eV) - 0.3548205E+00 ( 9.655eV) - 0.3389255E+00 ( 9.223eV) - 0.3284753E+00 ( 8.938eV) - 0.3206930E+00 ( 8.727eV) - 0.3190326E+00 ( 8.681eV) - 0.3157739E+00 ( 8.593eV) - 0.2987379E+00 ( 8.129eV) - 0.2740999E+00 ( 7.459eV) - 0.2347500E+00 ( 6.388eV) - 0.2087467E+00 ( 5.680eV) - 0.2041732E+00 ( 5.556eV) - 0.1821442E+00 ( 4.956eV) - 0.1814643E+00 ( 4.938eV) - 0.1697931E+00 ( 4.620eV) - 0.1570771E+00 ( 4.274eV) - -0.5619374E-01 ( -1.529eV) - -0.9203002E-01 ( -2.504eV) - -0.1158887E+00 ( -3.154eV) - -0.1296775E+00 ( -3.529eV) - -0.1360196E+00 ( -3.701eV) - -0.1437928E+00 ( -3.913eV) - -0.1731954E+00 ( -4.713eV) - -0.2270003E+00 ( -6.177eV) - -0.2526600E+00 ( -6.875eV) - -0.2846602E+00 ( -7.746eV) - -0.3076253E+00 ( -8.371eV) - -0.3983498E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008649E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309963E+01 - main loop : 0.832253E+01 - epilogue : 0.394938E-01 - total : 0.114617E+02 - cputime/step: 0.148617E+00 ( 56 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.706713E-01 0.126199E-02 - dot products : 0.141452E+01 0.252592E-01 - geodesic : 0.144059E+01 0.257249E-01 - ffm_dgemm : 0.302340E+00 0.539892E-02 - fmf_dgemm : 0.120831E+01 0.215770E-01 - m_diagonalize : 0.290208E-01 0.518228E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198602E+00 0.354647E-02 - local pseudopotentials : 0.654936E-03 0.116953E-04 - non-local pseudopotentials : 0.185872E+01 0.331914E-01 - hartree potentials : 0.726604E-02 0.129751E-03 - ion-ion interaction : 0.886459E+00 0.158296E-01 - structure factors : 0.634985E-01 0.113390E-02 - phase factors : 0.588894E-04 0.105160E-05 - masking and packing : 0.310398E+00 0.554283E-02 - queue fft : 0.271751E+01 0.485269E-01 - queue fft (serial) : 0.147207E+01 0.262870E-01 - queue fft (message passing): 0.104784E+01 0.187114E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:18 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.008 gamma= 88.867 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225297 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008652E+03 -0.38506E-09 0.78603E-07 - 20 -0.2085008652E+03 -0.25496E-09 0.19357E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008652E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420031131E+02 ( 0.50417E+00/electron) - hartree energy : 0.4589102942E+02 ( 0.95606E+00/electron) - exc-corr energy : -0.5249493380E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021885905E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473764606E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438527204E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3232110448E+01 ( -0.67336E-01/electron) - V_Coul (planewave) : 0.9178205883E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787337723E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357925600E+00 - - orbital energies: - 0.7057508E+00 ( 19.205eV) - 0.6077165E+00 ( 16.537eV) - 0.5787218E+00 ( 15.748eV) - 0.5626296E+00 ( 15.310eV) - 0.5581015E+00 ( 15.187eV) - 0.5455865E+00 ( 14.846eV) - 0.5445154E+00 ( 14.817eV) - 0.5442277E+00 ( 14.809eV) - 0.5299947E+00 ( 14.422eV) - 0.5145782E+00 ( 14.002eV) - 0.5067752E+00 ( 13.790eV) - 0.4943257E+00 ( 13.451eV) - 0.4721697E+00 ( 12.848eV) - 0.4664273E+00 ( 12.692eV) - 0.4623267E+00 ( 12.581eV) - 0.4342084E+00 ( 11.816eV) - 0.4242952E+00 ( 11.546eV) - 0.4197339E+00 ( 11.422eV) - 0.4028143E+00 ( 10.961eV) - 0.3918556E+00 ( 10.663eV) - 0.3617839E+00 ( 9.845eV) - 0.3548254E+00 ( 9.655eV) - 0.3389329E+00 ( 9.223eV) - 0.3284770E+00 ( 8.938eV) - 0.3206934E+00 ( 8.727eV) - 0.3190333E+00 ( 8.681eV) - 0.3157706E+00 ( 8.593eV) - 0.2987366E+00 ( 8.129eV) - 0.2741009E+00 ( 7.459eV) - 0.2347511E+00 ( 6.388eV) - 0.2087491E+00 ( 5.680eV) - 0.2041719E+00 ( 5.556eV) - 0.1821414E+00 ( 4.956eV) - 0.1814669E+00 ( 4.938eV) - 0.1697915E+00 ( 4.620eV) - 0.1570762E+00 ( 4.274eV) - -0.5619312E-01 ( -1.529eV) - -0.9203806E-01 ( -2.505eV) - -0.1158843E+00 ( -3.153eV) - -0.1296771E+00 ( -3.529eV) - -0.1360182E+00 ( -3.701eV) - -0.1437928E+00 ( -3.913eV) - -0.1731951E+00 ( -4.713eV) - -0.2269998E+00 ( -6.177eV) - -0.2526586E+00 ( -6.875eV) - -0.2846589E+00 ( -7.746eV) - -0.3076353E+00 ( -8.371eV) - -0.3983498E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008652E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224191E+00 - main loop : 0.441576E+01 - epilogue : 0.359640E-01 - total : 0.467591E+01 - cputime/step: 0.157706E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.353448E-01 0.126232E-02 - dot products : 0.775383E+00 0.276923E-01 - geodesic : 0.688300E+00 0.245821E-01 - ffm_dgemm : 0.133062E+00 0.475221E-02 - fmf_dgemm : 0.547383E+00 0.195494E-01 - m_diagonalize : 0.134602E-01 0.480720E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.990357E-01 0.353699E-02 - local pseudopotentials : 0.605106E-03 0.216109E-04 - non-local pseudopotentials : 0.107763E+01 0.384868E-01 - hartree potentials : 0.388908E-02 0.138896E-03 - ion-ion interaction : 0.591075E+00 0.211098E-01 - structure factors : 0.400145E-01 0.142909E-02 - phase factors : 0.679493E-04 0.242676E-05 - masking and packing : 0.145848E+00 0.520887E-02 - queue fft : 0.130139E+01 0.464781E-01 - queue fft (serial) : 0.712745E+00 0.254552E-01 - queue fft (message passing): 0.486962E+00 0.173915E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:22 2011 <<< -warning: line search wanted E= -208.507243 found E= -208.499433 Giving up search, set alpha= 0.01 - - -------- - Step 107 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97334909 5.51707421 3.05505573 - 2 Si 14.0000 4.37584618 6.31838805 6.56409478 - 3 Si 14.0000 1.97625825 10.00425197 3.33458190 - 4 Si 14.0000 3.37293702 1.83121029 6.28456861 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23060873 9.16277715 8.72998743 - 7 Mg 12.0000 4.11858654 2.67268512 0.88916308 - 8 O 8.0000 0.11049822 8.30901457 1.63654871 - 9 O 8.0000 5.23869704 3.52644770 7.98260180 - 10 O 8.0000 3.48987000 7.26672374 3.45079174 - 11 O 8.0000 1.85932527 4.56873853 6.16835877 - 12 O 8.0000 0.58243538 5.83670758 9.57225457 - 13 O 8.0000 4.76675989 5.99875469 0.04689594 - 14 O 8.0000 1.26900633 2.12509189 2.33530565 - 15 O 8.0000 4.08018894 9.71037038 7.28384486 - 16 O 8.0000 4.60089386 11.32976579 3.57844867 - 17 O 8.0000 0.74830141 0.50569647 6.04070184 - 18 O 8.0000 0.13145818 7.73330040 5.60394465 - 19 O 8.0000 5.21773709 4.10216187 4.01520586 - 20 H 1.0000 5.56458912 9.28952102 4.85898756 - 21 H 1.0000 -0.21539385 2.54594125 4.76016295 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.870 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.644 beta= 98.007 gamma= 88.870 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225729 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008502E+03 -0.16194E-08 0.31295E-06 - 20 -0.2085008502E+03 -0.65643E-09 0.18992E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008502E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2419923611E+02 ( 0.50415E+00/electron) - hartree energy : 0.4589083513E+02 ( 0.95606E+00/electron) - exc-corr energy : -0.5249467984E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021876210E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473751702E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438527605E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3231794158E+01 ( -0.67329E-01/electron) - V_Coul (planewave) : 0.9178167026E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6787304968E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357984179E+00 - - orbital energies: - 0.7057253E+00 ( 19.204eV) - 0.6077019E+00 ( 16.537eV) - 0.5787107E+00 ( 15.748eV) - 0.5626049E+00 ( 15.309eV) - 0.5580887E+00 ( 15.186eV) - 0.5455843E+00 ( 14.846eV) - 0.5445055E+00 ( 14.817eV) - 0.5442249E+00 ( 14.809eV) - 0.5299792E+00 ( 14.422eV) - 0.5145483E+00 ( 14.002eV) - 0.5067602E+00 ( 13.790eV) - 0.4943102E+00 ( 13.451eV) - 0.4721548E+00 ( 12.848eV) - 0.4664177E+00 ( 12.692eV) - 0.4623169E+00 ( 12.580eV) - 0.4342064E+00 ( 11.815eV) - 0.4242912E+00 ( 11.546eV) - 0.4197146E+00 ( 11.421eV) - 0.4028059E+00 ( 10.961eV) - 0.3918536E+00 ( 10.663eV) - 0.3617727E+00 ( 9.844eV) - 0.3548138E+00 ( 9.655eV) - 0.3389044E+00 ( 9.222eV) - 0.3284579E+00 ( 8.938eV) - 0.3206828E+00 ( 8.726eV) - 0.3190223E+00 ( 8.681eV) - 0.3157591E+00 ( 8.592eV) - 0.2987273E+00 ( 8.129eV) - 0.2740921E+00 ( 7.458eV) - 0.2347329E+00 ( 6.387eV) - 0.2087488E+00 ( 5.680eV) - 0.2041663E+00 ( 5.556eV) - 0.1821393E+00 ( 4.956eV) - 0.1814487E+00 ( 4.938eV) - 0.1697950E+00 ( 4.620eV) - 0.1570763E+00 ( 4.274eV) - -0.5621844E-01 ( -1.530eV) - -0.9205394E-01 ( -2.505eV) - -0.1159069E+00 ( -3.154eV) - -0.1296950E+00 ( -3.529eV) - -0.1360381E+00 ( -3.702eV) - -0.1438031E+00 ( -3.913eV) - -0.1731965E+00 ( -4.713eV) - -0.2270020E+00 ( -6.177eV) - -0.2526696E+00 ( -6.876eV) - -0.2846587E+00 ( -7.746eV) - -0.3076347E+00 ( -8.371eV) - -0.3983499E+00 ( -10.840eV) - - Total PSPW energy : -0.2085008502E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00353 -0.00111 0.00087 ) - 2 Si ( 0.00353 0.00111 -0.00087 ) - 3 Si ( 0.00214 -0.00271 -0.00070 ) - 4 Si ( -0.00214 0.00271 0.00070 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00109 -0.00369 -0.00388 ) - 7 Mg ( 0.00109 0.00369 0.00388 ) - 8 O ( 0.00020 -0.00050 0.00502 ) - 9 O ( -0.00020 0.00050 -0.00502 ) - 10 O ( 0.00210 -0.00014 0.00731 ) - 11 O ( -0.00210 0.00014 -0.00731 ) - 12 O ( 0.00014 0.01198 -0.00867 ) - 13 O ( -0.00014 -0.01198 0.00867 ) - 14 O ( -0.00173 0.00932 -0.00202 ) - 15 O ( 0.00173 -0.00932 0.00202 ) - 16 O ( -0.00211 0.00098 -0.00632 ) - 17 O ( 0.00211 -0.00098 0.00632 ) - 18 O ( -0.00046 -0.00804 0.00858 ) - 19 O ( 0.00046 0.00804 -0.00858 ) - 20 H ( 0.00055 0.00091 0.00021 ) - 21 H ( -0.00055 -0.00091 -0.00021 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.357177E-01 - |F|/nion = 0.170084E-02 - max|Fatom|= 0.147887E-01 ( 0.760eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00352 -0.00524 0.00532 ) - ( -0.01062 0.00627 -0.01342 ) - ( 0.00800 -0.01199 0.00185 ) - =================================================== - |S| = 0.24729E-01 - pressure = 0.388E-02 au - = 0.114E+01 Mbar - = 0.114E+03 GPa - = 0.113E+07 atm - - - dE/da = 0.00331 - dE/db = 0.00627 - dE/dc = 0.00006 - dE/dalpha = 0.13281 - dE/dbeta = -0.05393 - dE/dgamma = 0.07615 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307317E+01 - main loop : 0.916019E+01 - epilogue : 0.352409E-01 - total : 0.122686E+02 - cputime/step: 0.315869E+00 ( 29 evalulations, 12 linesearches) - - -Time spent doing total step - FFTs : 0.634949E-01 0.218948E-02 - dot products : 0.975434E+00 0.336357E-01 - geodesic : 0.748555E+00 0.258122E-01 - ffm_dgemm : 0.151478E+00 0.522336E-02 - fmf_dgemm : 0.601932E+00 0.207563E-01 - m_diagonalize : 0.153935E-01 0.530810E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.102630E+00 0.353896E-02 - local pseudopotentials : 0.474095E-02 0.163481E-03 - non-local pseudopotentials : 0.132884E+01 0.458222E-01 - hartree potentials : 0.378489E-02 0.130514E-03 - ion-ion interaction : 0.153770E+01 0.530240E-01 - structure factors : 0.556366E-01 0.191850E-02 - phase factors : 0.648499E-04 0.223620E-05 - masking and packing : 0.183170E+00 0.631619E-02 - queue fft : 0.141157E+01 0.486750E-01 - queue fft (serial) : 0.761338E+00 0.262530E-01 - queue fft (message passing): 0.546903E+00 0.188587E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:34 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 107 -208.50085022 6.3D-03 0.13281 0.04708 0.00002 0.00009 6167.2 - ok ok - - Forcing step in negative mode 1 eval=-3.3D+05 grad=-2.4D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.6D+02 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.9D+01 grad=-5.4D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-5.4D+00 grad= 5.5D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996545808762 47.99999999999999 3.4541912377505923E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.138 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.384 0.751 9.617 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.961 c= 9.745 - alpha= 85.581 beta= 98.073 gamma= 88.823 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64222114 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085000514E+03 -0.36467E-04 0.84911E-02 - 20 -0.2085001202E+03 -0.83331E-06 0.40264E-05 - 30 -0.2085001222E+03 -0.27459E-07 0.12704E-06 - 40 -0.2085001223E+03 -0.63932E-09 0.14190E-08 - 50 -0.2085001223E+03 -0.52813E-09 0.26404E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085001223E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2423245495E+02 ( 0.50484E+00/electron) - hartree energy : 0.4601524803E+02 ( 0.95865E+00/electron) - exc-corr energy : -0.5250131226E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2020978368E+03 ( -0.96237E+01/ion) - - kinetic (planewave) : 0.1474097683E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1440943020E+03 ( -0.30020E+01/electron) - V_nl (planewave) : -0.3231687483E+01 ( -0.67327E-01/electron) - V_Coul (planewave) : 0.9203049607E+02 ( 0.19173E+01/electron) - V_xc. (planewave) : -0.6788181985E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8356116068E+00 - - orbital energies: - 0.7068262E+00 ( 19.234eV) - 0.6096481E+00 ( 16.590eV) - 0.5788542E+00 ( 15.752eV) - 0.5634616E+00 ( 15.333eV) - 0.5579120E+00 ( 15.182eV) - 0.5459541E+00 ( 14.856eV) - 0.5448835E+00 ( 14.827eV) - 0.5438933E+00 ( 14.800eV) - 0.5316989E+00 ( 14.468eV) - 0.5148281E+00 ( 14.009eV) - 0.5077851E+00 ( 13.818eV) - 0.4951815E+00 ( 13.475eV) - 0.4736923E+00 ( 12.890eV) - 0.4652819E+00 ( 12.661eV) - 0.4629740E+00 ( 12.598eV) - 0.4333383E+00 ( 11.792eV) - 0.4246480E+00 ( 11.555eV) - 0.4203456E+00 ( 11.438eV) - 0.4035819E+00 ( 10.982eV) - 0.3921596E+00 ( 10.671eV) - 0.3617944E+00 ( 9.845eV) - 0.3536757E+00 ( 9.624eV) - 0.3394941E+00 ( 9.238eV) - 0.3290644E+00 ( 8.954eV) - 0.3219185E+00 ( 8.760eV) - 0.3185689E+00 ( 8.669eV) - 0.3169226E+00 ( 8.624eV) - 0.2988850E+00 ( 8.133eV) - 0.2737793E+00 ( 7.450eV) - 0.2355746E+00 ( 6.410eV) - 0.2078778E+00 ( 5.657eV) - 0.2037804E+00 ( 5.545eV) - 0.1829636E+00 ( 4.979eV) - 0.1816654E+00 ( 4.943eV) - 0.1694905E+00 ( 4.612eV) - 0.1560172E+00 ( 4.245eV) - -0.5391560E-01 ( -1.467eV) - -0.9010650E-01 ( -2.452eV) - -0.1150384E+00 ( -3.130eV) - -0.1288359E+00 ( -3.506eV) - -0.1358521E+00 ( -3.697eV) - -0.1437735E+00 ( -3.912eV) - -0.1742858E+00 ( -4.743eV) - -0.2277956E+00 ( -6.199eV) - -0.2525897E+00 ( -6.873eV) - -0.2846180E+00 ( -7.745eV) - -0.3066507E+00 ( -8.344eV) - -0.3987313E+00 ( -10.850eV) - - Total PSPW energy : -0.2085001223E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309073E+01 - main loop : 0.143277E+02 - epilogue : 0.364552E-01 - total : 0.174549E+02 - cputime/step: 0.149247E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117489E+00 0.122385E-02 - dot products : 0.261919E+01 0.272832E-01 - geodesic : 0.255657E+01 0.266310E-01 - ffm_dgemm : 0.496444E+00 0.517130E-02 - fmf_dgemm : 0.199631E+01 0.207949E-01 - m_diagonalize : 0.481389E-01 0.501446E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339893E+00 0.354055E-02 - local pseudopotentials : 0.546932E-03 0.569721E-05 - non-local pseudopotentials : 0.338992E+01 0.353117E-01 - hartree potentials : 0.133295E-01 0.138849E-03 - ion-ion interaction : 0.147826E+01 0.153985E-01 - structure factors : 0.111144E+00 0.115775E-02 - phase factors : 0.581741E-04 0.605981E-06 - masking and packing : 0.480320E+00 0.500334E-02 - queue fft : 0.452711E+01 0.471574E-01 - queue fft (serial) : 0.245625E+01 0.255859E-01 - queue fft (message passing): 0.172170E+01 0.179343E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:52 2011 <<< - Line search: - step= 0.50 grad=-4.5D-03 hess= 1.2D-02 energy= -208.500122 mode=bracket - new step= 0.19 predicted energy= -208.501278 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.135 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.377 0.744 9.618 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.962 c= 9.745 - alpha= 85.620 beta= 98.032 gamma= 88.852 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64224345 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084999443E+03 -0.14059E-04 0.32819E-02 - 20 -0.2084999709E+03 -0.32359E-06 0.15384E-05 - 30 -0.2084999717E+03 -0.10626E-07 0.50467E-07 - 40 -0.2084999717E+03 -0.96472E-09 0.45853E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084999717E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2421215718E+02 ( 0.50442E+00/electron) - hartree energy : 0.4593573528E+02 ( 0.95699E+00/electron) - exc-corr energy : -0.5249689608E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021554870E+03 ( -0.96265E+01/ion) - - kinetic (planewave) : 0.1473844857E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1439381316E+03 ( -0.29987E+01/electron) - V_nl (planewave) : -0.3229677901E+01 ( -0.67285E-01/electron) - V_Coul (planewave) : 0.9187147055E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6787598955E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357211272E+00 - - orbital energies: - 0.7061363E+00 ( 19.215eV) - 0.6084273E+00 ( 16.556eV) - 0.5787482E+00 ( 15.749eV) - 0.5629118E+00 ( 15.318eV) - 0.5580089E+00 ( 15.184eV) - 0.5456829E+00 ( 14.849eV) - 0.5446346E+00 ( 14.820eV) - 0.5441250E+00 ( 14.807eV) - 0.5307016E+00 ( 14.441eV) - 0.5146528E+00 ( 14.005eV) - 0.5071490E+00 ( 13.800eV) - 0.4946341E+00 ( 13.460eV) - 0.4726922E+00 ( 12.863eV) - 0.4659879E+00 ( 12.680eV) - 0.4626014E+00 ( 12.588eV) - 0.4338767E+00 ( 11.806eV) - 0.4244535E+00 ( 11.550eV) - 0.4199514E+00 ( 11.428eV) - 0.4030862E+00 ( 10.969eV) - 0.3920197E+00 ( 10.667eV) - 0.3617792E+00 ( 9.845eV) - 0.3543876E+00 ( 9.643eV) - 0.3391338E+00 ( 9.228eV) - 0.3286466E+00 ( 8.943eV) - 0.3211331E+00 ( 8.739eV) - 0.3188897E+00 ( 8.677eV) - 0.3162154E+00 ( 8.605eV) - 0.2987923E+00 ( 8.131eV) - 0.2740666E+00 ( 7.458eV) - 0.2350632E+00 ( 6.396eV) - 0.2084160E+00 ( 5.671eV) - 0.2040261E+00 ( 5.552eV) - 0.1824782E+00 ( 4.966eV) - 0.1815436E+00 ( 4.940eV) - 0.1696874E+00 ( 4.617eV) - 0.1566708E+00 ( 4.263eV) - -0.5534496E-01 ( -1.506eV) - -0.9131833E-01 ( -2.485eV) - -0.1156273E+00 ( -3.146eV) - -0.1293368E+00 ( -3.519eV) - -0.1359709E+00 ( -3.700eV) - -0.1437839E+00 ( -3.913eV) - -0.1736128E+00 ( -4.724eV) - -0.2272983E+00 ( -6.185eV) - -0.2526458E+00 ( -6.875eV) - -0.2846366E+00 ( -7.745eV) - -0.3072706E+00 ( -8.361eV) - -0.3984860E+00 ( -10.843eV) - - Total PSPW energy : -0.2084999717E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307505E+01 - main loop : 0.124602E+02 - epilogue : 0.394149E-01 - total : 0.155747E+02 - cputime/step: 0.150123E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101549E+00 0.122348E-02 - dot products : 0.233290E+01 0.281073E-01 - geodesic : 0.239659E+01 0.288746E-01 - ffm_dgemm : 0.448459E+00 0.540312E-02 - fmf_dgemm : 0.177999E+01 0.214457E-01 - m_diagonalize : 0.437627E-01 0.527261E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293865E+00 0.354055E-02 - local pseudopotentials : 0.558138E-03 0.672455E-05 - non-local pseudopotentials : 0.288922E+01 0.348099E-01 - hartree potentials : 0.117290E-01 0.141313E-03 - ion-ion interaction : 0.118205E+01 0.142416E-01 - structure factors : 0.903552E-01 0.108862E-02 - phase factors : 0.588894E-04 0.709511E-06 - masking and packing : 0.416823E+00 0.502197E-02 - queue fft : 0.390213E+01 0.470136E-01 - queue fft (serial) : 0.211624E+01 0.254968E-01 - queue fft (message passing): 0.148555E+01 0.178981E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:08 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.638 beta= 98.013 gamma= 88.865 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225382 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085010447E+03 -0.34400E-05 0.68482E-03 - 20 -0.2085010511E+03 -0.76913E-07 0.37084E-06 - 30 -0.2085010513E+03 -0.25465E-08 0.12819E-07 - 40 -0.2085010513E+03 -0.56960E-09 0.69309E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085010513E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420243797E+02 ( 0.50422E+00/electron) - hartree energy : 0.4590227115E+02 ( 0.95630E+00/electron) - exc-corr energy : -0.5249531202E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021797957E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473787742E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438747725E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232216427E+01 ( -0.67338E-01/electron) - V_Coul (planewave) : 0.9180454231E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787388959E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357807079E+00 - - orbital energies: - 0.7058298E+00 ( 19.207eV) - 0.6078852E+00 ( 16.542eV) - 0.5787275E+00 ( 15.748eV) - 0.5626825E+00 ( 15.311eV) - 0.5580698E+00 ( 15.186eV) - 0.5456096E+00 ( 14.847eV) - 0.5445418E+00 ( 14.818eV) - 0.5442085E+00 ( 14.809eV) - 0.5301278E+00 ( 14.426eV) - 0.5145735E+00 ( 14.002eV) - 0.5068570E+00 ( 13.792eV) - 0.4943917E+00 ( 13.453eV) - 0.4722847E+00 ( 12.852eV) - 0.4663111E+00 ( 12.689eV) - 0.4623965E+00 ( 12.583eV) - 0.4341266E+00 ( 11.813eV) - 0.4243256E+00 ( 11.547eV) - 0.4197779E+00 ( 11.423eV) - 0.4028775E+00 ( 10.963eV) - 0.3918763E+00 ( 10.664eV) - 0.3617750E+00 ( 9.844eV) - 0.3547045E+00 ( 9.652eV) - 0.3389623E+00 ( 9.224eV) - 0.3284984E+00 ( 8.939eV) - 0.3207973E+00 ( 8.729eV) - 0.3189940E+00 ( 8.680eV) - 0.3158761E+00 ( 8.595eV) - 0.2987489E+00 ( 8.129eV) - 0.2740497E+00 ( 7.457eV) - 0.2348133E+00 ( 6.390eV) - 0.2086672E+00 ( 5.678eV) - 0.2041282E+00 ( 5.555eV) - 0.1822180E+00 ( 4.958eV) - 0.1814700E+00 ( 4.938eV) - 0.1697619E+00 ( 4.619eV) - 0.1569794E+00 ( 4.272eV) - -0.5599291E-01 ( -1.524eV) - -0.9186800E-01 ( -2.500eV) - -0.1158365E+00 ( -3.152eV) - -0.1295990E+00 ( -3.527eV) - -0.1360181E+00 ( -3.701eV) - -0.1437924E+00 ( -3.913eV) - -0.1732936E+00 ( -4.716eV) - -0.2270719E+00 ( -6.179eV) - -0.2526615E+00 ( -6.875eV) - -0.2846517E+00 ( -7.746eV) - -0.3075393E+00 ( -8.369eV) - -0.3983811E+00 ( -10.841eV) - - Total PSPW energy : -0.2085010513E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307886E+01 - main loop : 0.121269E+02 - epilogue : 0.363691E-01 - total : 0.152421E+02 - cputime/step: 0.151586E+00 ( 80 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.962398E-01 0.120300E-02 - dot products : 0.228554E+01 0.285692E-01 - geodesic : 0.230573E+01 0.288217E-01 - ffm_dgemm : 0.405099E+00 0.506374E-02 - fmf_dgemm : 0.170366E+01 0.212957E-01 - m_diagonalize : 0.402718E-01 0.503397E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283040E+00 0.353800E-02 - local pseudopotentials : 0.610113E-03 0.762641E-05 - non-local pseudopotentials : 0.293361E+01 0.366701E-01 - hartree potentials : 0.112066E-01 0.140083E-03 - ion-ion interaction : 0.118283E+01 0.147854E-01 - structure factors : 0.923293E-01 0.115412E-02 - phase factors : 0.529289E-04 0.661612E-06 - masking and packing : 0.389513E+00 0.486892E-02 - queue fft : 0.370796E+01 0.463495E-01 - queue fft (serial) : 0.203434E+01 0.254293E-01 - queue fft (message passing): 0.138341E+01 0.172926E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:23 2011 <<< -warning: line search wanted E= -208.501278 found E= -208.499972 Backtracked to alpha= 0.05 - - -------- - Step 108 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97156579 5.51830506 3.05530016 - 2 Si 14.0000 4.37627462 6.31857149 6.56360598 - 3 Si 14.0000 1.97653833 10.00347717 3.33442727 - 4 Si 14.0000 3.37130208 1.83339937 6.28447886 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22828554 9.16227379 8.72794186 - 7 Mg 12.0000 4.11955487 2.67460276 0.89096428 - 8 O 8.0000 0.11061777 8.30850508 1.63747649 - 9 O 8.0000 5.23722264 3.52837147 7.98142964 - 10 O 8.0000 3.49009270 7.26649942 3.45169874 - 11 O 8.0000 1.85774771 4.57037712 6.16720740 - 12 O 8.0000 0.58110601 5.83890203 9.57056150 - 13 O 8.0000 4.76673440 5.99797451 0.04834463 - 14 O 8.0000 1.26830016 2.12618267 2.33539006 - 15 O 8.0000 4.07954025 9.71069387 7.28351607 - 16 O 8.0000 4.59981121 11.33099226 3.57693047 - 17 O 8.0000 0.74802920 0.50588429 6.04197567 - 18 O 8.0000 0.13076019 7.73334344 5.60466183 - 19 O 8.0000 5.21708022 4.10353311 4.01424431 - 20 H 1.0000 5.56368937 9.29125879 4.85912061 - 21 H 1.0000 -0.21584896 2.54561776 4.75978552 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > - a= 6.722 b= 10.963 c= 9.745 - alpha= 85.638 beta= 98.013 gamma= 88.865 - omega= 708.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:23 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.638 beta= 98.013 gamma= 88.865 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225382 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085010513E+03 -0.30002E-09 0.30659E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085010513E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420243808E+02 ( 0.50422E+00/electron) - hartree energy : 0.4590227131E+02 ( 0.95630E+00/electron) - exc-corr energy : -0.5249531217E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021797957E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473787757E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438747733E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232217070E+01 ( -0.67338E-01/electron) - V_Coul (planewave) : 0.9180454262E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787388979E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357807088E+00 - - orbital energies: - 0.7058298E+00 ( 19.207eV) - 0.6078852E+00 ( 16.542eV) - 0.5787275E+00 ( 15.748eV) - 0.5626825E+00 ( 15.311eV) - 0.5580698E+00 ( 15.186eV) - 0.5456096E+00 ( 14.847eV) - 0.5445418E+00 ( 14.818eV) - 0.5442085E+00 ( 14.809eV) - 0.5301278E+00 ( 14.426eV) - 0.5145735E+00 ( 14.002eV) - 0.5068570E+00 ( 13.792eV) - 0.4943917E+00 ( 13.453eV) - 0.4722847E+00 ( 12.852eV) - 0.4663111E+00 ( 12.689eV) - 0.4623965E+00 ( 12.583eV) - 0.4341266E+00 ( 11.813eV) - 0.4243256E+00 ( 11.547eV) - 0.4197779E+00 ( 11.423eV) - 0.4028775E+00 ( 10.963eV) - 0.3918763E+00 ( 10.664eV) - 0.3617750E+00 ( 9.844eV) - 0.3547045E+00 ( 9.652eV) - 0.3389623E+00 ( 9.224eV) - 0.3284984E+00 ( 8.939eV) - 0.3207973E+00 ( 8.729eV) - 0.3189940E+00 ( 8.680eV) - 0.3158761E+00 ( 8.595eV) - 0.2987489E+00 ( 8.129eV) - 0.2740497E+00 ( 7.457eV) - 0.2348133E+00 ( 6.390eV) - 0.2086672E+00 ( 5.678eV) - 0.2041282E+00 ( 5.555eV) - 0.1822180E+00 ( 4.958eV) - 0.1814700E+00 ( 4.938eV) - 0.1697619E+00 ( 4.619eV) - 0.1569794E+00 ( 4.272eV) - -0.5599291E-01 ( -1.524eV) - -0.9186800E-01 ( -2.500eV) - -0.1158365E+00 ( -3.152eV) - -0.1295990E+00 ( -3.527eV) - -0.1360181E+00 ( -3.701eV) - -0.1437924E+00 ( -3.913eV) - -0.1732936E+00 ( -4.716eV) - -0.2270719E+00 ( -6.179eV) - -0.2526615E+00 ( -6.875eV) - -0.2846517E+00 ( -7.746eV) - -0.3075392E+00 ( -8.369eV) - -0.3983811E+00 ( -10.841eV) - - Total PSPW energy : -0.2085010513E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00280 -0.00117 0.00056 ) - 2 Si ( 0.00280 0.00117 -0.00056 ) - 3 Si ( 0.00215 -0.00234 -0.00046 ) - 4 Si ( -0.00215 0.00234 0.00046 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00076 -0.00339 -0.00353 ) - 7 Mg ( 0.00076 0.00339 0.00353 ) - 8 O ( -0.00011 0.00041 0.00425 ) - 9 O ( 0.00011 -0.00041 -0.00425 ) - 10 O ( 0.00171 0.00042 0.00679 ) - 11 O ( -0.00171 -0.00042 -0.00679 ) - 12 O ( 0.00038 0.01075 -0.00740 ) - 13 O ( -0.00038 -0.01075 0.00740 ) - 14 O ( -0.00138 0.00883 -0.00224 ) - 15 O ( 0.00138 -0.00883 0.00224 ) - 16 O ( -0.00190 0.00045 -0.00565 ) - 17 O ( 0.00190 -0.00045 0.00565 ) - 18 O ( -0.00044 -0.00693 0.00750 ) - 19 O ( 0.00044 0.00693 -0.00750 ) - 20 H ( 0.00062 0.00090 0.00029 ) - 21 H ( -0.00062 -0.00090 -0.00029 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.318939E-01 - |F|/nion = 0.151876E-02 - max|Fatom|= 0.130578E-01 ( 0.671eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00325 -0.00515 0.00505 ) - ( -0.01047 0.00583 -0.01315 ) - ( 0.00761 -0.01176 0.00187 ) - =================================================== - |S| = 0.24056E-01 - pressure = 0.365E-02 au - = 0.107E+01 Mbar - = 0.107E+03 GPa - = 0.106E+07 atm - - - dE/da = 0.00304 - dE/db = 0.00583 - dE/dc = 0.00013 - dE/dalpha = 0.13022 - dE/dbeta = -0.05130 - dE/dgamma = 0.07486 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220280E+00 - main loop : 0.555354E+01 - epilogue : 0.390072E-01 - total : 0.581283E+01 - cputime/step: 0.138839E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344846E-01 0.862116E-02 - dot products : 0.317496E+00 0.793739E-01 - geodesic : 0.442886E-01 0.110722E-01 - ffm_dgemm : 0.140121E-01 0.350302E-02 - fmf_dgemm : 0.408790E-01 0.102198E-01 - m_diagonalize : 0.235701E-02 0.589252E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141091E-01 0.352728E-02 - local pseudopotentials : 0.481510E-02 0.120378E-02 - non-local pseudopotentials : 0.528549E+00 0.132137E+00 - hartree potentials : 0.599861E-03 0.149965E-03 - ion-ion interaction : 0.124104E+01 0.310261E+00 - structure factors : 0.317924E-01 0.794810E-02 - phase factors : 0.689030E-04 0.172257E-04 - masking and packing : 0.466425E-01 0.116606E-01 - queue fft : 0.183694E+00 0.459235E-01 - queue fft (serial) : 0.101144E+00 0.252861E-01 - queue fft (message passing): 0.678949E-01 0.169737E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:29 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 108 -208.50105129 -2.0D-04 0.13022 0.04293 0.00010 0.00022 6221.3 - ok ok - - Forcing step in negative mode 1 eval=-5.6D+02 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.9D+01 grad=-4.5D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-5.4D+00 grad= 1.4D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987344092450 48.00000000000000 1.2655907550396250E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.713 0.150 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.417 0.782 9.609 > - reciprocal: b1=< 0.936 0.000 0.138 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.715 b= 10.959 c= 9.745 - alpha= 85.399 beta= 98.254 gamma= 88.721 - omega= 707.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64210169 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084941415E+03 -0.14108E-03 0.30340E-01 - 20 -0.2084944015E+03 -0.20446E-05 0.98993E-05 - 30 -0.2084944060E+03 -0.59006E-07 0.18025E-06 - 40 -0.2084944061E+03 -0.20453E-08 0.32433E-08 - 50 -0.2084944061E+03 -0.79048E-09 0.36231E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084944061E+03 ( -0.99283E+01/ion) - total orbital energy: 0.2432544095E+02 ( 0.50678E+00/electron) - hartree energy : 0.4590903495E+02 ( 0.95644E+00/electron) - exc-corr energy : -0.5251764784E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022954239E+03 ( -0.96331E+01/ion) - - kinetic (planewave) : 0.1474843241E+03 ( 0.30726E+01/electron) - V_local (planewave) : -0.1438323583E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3242335146E+01 ( -0.67549E-01/electron) - V_Coul (planewave) : 0.9181806990E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6790225958E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8350642274E+00 - - orbital energies: - 0.7078664E+00 ( 19.262eV) - 0.6127399E+00 ( 16.674eV) - 0.5794085E+00 ( 15.767eV) - 0.5641521E+00 ( 15.351eV) - 0.5577853E+00 ( 15.178eV) - 0.5467060E+00 ( 14.877eV) - 0.5456862E+00 ( 14.849eV) - 0.5439306E+00 ( 14.801eV) - 0.5341093E+00 ( 14.534eV) - 0.5159526E+00 ( 14.040eV) - 0.5088969E+00 ( 13.848eV) - 0.4974146E+00 ( 13.535eV) - 0.4733066E+00 ( 12.879eV) - 0.4654348E+00 ( 12.665eV) - 0.4649361E+00 ( 12.652eV) - 0.4336859E+00 ( 11.801eV) - 0.4272803E+00 ( 11.627eV) - 0.4206645E+00 ( 11.447eV) - 0.4040074E+00 ( 10.994eV) - 0.3918503E+00 ( 10.663eV) - 0.3636413E+00 ( 9.895eV) - 0.3535298E+00 ( 9.620eV) - 0.3425740E+00 ( 9.322eV) - 0.3294945E+00 ( 8.966eV) - 0.3223738E+00 ( 8.772eV) - 0.3189218E+00 ( 8.678eV) - 0.3185925E+00 ( 8.669eV) - 0.3001091E+00 ( 8.166eV) - 0.2757405E+00 ( 7.503eV) - 0.2347919E+00 ( 6.389eV) - 0.2097362E+00 ( 5.707eV) - 0.2049473E+00 ( 5.577eV) - 0.1853230E+00 ( 5.043eV) - 0.1831370E+00 ( 4.983eV) - 0.1693884E+00 ( 4.609eV) - 0.1561943E+00 ( 4.250eV) - -0.5268850E-01 ( -1.434eV) - -0.8982947E-01 ( -2.444eV) - -0.1142688E+00 ( -3.109eV) - -0.1264106E+00 ( -3.440eV) - -0.1350887E+00 ( -3.676eV) - -0.1432412E+00 ( -3.898eV) - -0.1733925E+00 ( -4.718eV) - -0.2263708E+00 ( -6.160eV) - -0.2524201E+00 ( -6.869eV) - -0.2829465E+00 ( -7.699eV) - -0.3067900E+00 ( -8.348eV) - -0.3981423E+00 ( -10.834eV) - - Total PSPW energy : -0.2084944061E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308483E+01 - main loop : 0.145170E+02 - epilogue : 0.360141E-01 - total : 0.176378E+02 - cputime/step: 0.146636E+00 ( 99 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.122994E+00 0.124236E-02 - dot products : 0.261267E+01 0.263906E-01 - geodesic : 0.272821E+01 0.275576E-01 - ffm_dgemm : 0.529819E+00 0.535171E-02 - fmf_dgemm : 0.207404E+01 0.209499E-01 - m_diagonalize : 0.508296E-01 0.513431E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350615E+00 0.354156E-02 - local pseudopotentials : 0.603914E-03 0.610014E-05 - non-local pseudopotentials : 0.319202E+01 0.322427E-01 - hartree potentials : 0.134096E-01 0.135451E-03 - ion-ion interaction : 0.147876E+01 0.149370E-01 - structure factors : 0.107914E+00 0.109004E-02 - phase factors : 0.660419E-04 0.667090E-06 - masking and packing : 0.517072E+00 0.522295E-02 - queue fft : 0.466746E+01 0.471461E-01 - queue fft (serial) : 0.252113E+01 0.254659E-01 - queue fft (message passing): 0.179541E+01 0.181354E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:46 2011 <<< - Line search: - step= 0.90 grad=-3.6D-03 hess= 1.2D-02 energy= -208.494406 mode=bracket - new step= 0.15 predicted energy= -208.501323 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995482872119 47.99999999999999 4.5171278806321880E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.380 0.748 9.617 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.721 b= 10.962 c= 9.745 - alpha= 85.599 beta= 98.053 gamma= 88.841 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64222745 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084997964E+03 -0.10122E-03 0.21107E-01 - 20 -0.2084999807E+03 -0.14711E-05 0.70306E-05 - 30 -0.2084999840E+03 -0.43589E-07 0.14801E-06 - 40 -0.2084999841E+03 -0.15606E-08 0.26196E-08 - 50 -0.2084999841E+03 -0.64098E-09 0.12431E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084999841E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2422261242E+02 ( 0.50464E+00/electron) - hartree energy : 0.4590181787E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5249881169E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2022002994E+03 ( -0.96286E+01/ion) - - kinetic (planewave) : 0.1473935357E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438638963E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3232330182E+01 ( -0.67340E-01/electron) - V_Coul (planewave) : 0.9180363574E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787833246E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8356602797E+00 - - orbital energies: - 0.7061659E+00 ( 19.216eV) - 0.6086688E+00 ( 16.563eV) - 0.5787743E+00 ( 15.749eV) - 0.5629058E+00 ( 15.318eV) - 0.5579563E+00 ( 15.183eV) - 0.5454260E+00 ( 14.842eV) - 0.5446822E+00 ( 14.822eV) - 0.5444877E+00 ( 14.816eV) - 0.5308507E+00 ( 14.445eV) - 0.5147777E+00 ( 14.008eV) - 0.5071950E+00 ( 13.802eV) - 0.4949229E+00 ( 13.468eV) - 0.4724110E+00 ( 12.855eV) - 0.4661867E+00 ( 12.686eV) - 0.4628612E+00 ( 12.595eV) - 0.4340274E+00 ( 11.811eV) - 0.4247951E+00 ( 11.559eV) - 0.4199352E+00 ( 11.427eV) - 0.4030229E+00 ( 10.967eV) - 0.3919518E+00 ( 10.666eV) - 0.3620477E+00 ( 9.852eV) - 0.3544878E+00 ( 9.646eV) - 0.3395454E+00 ( 9.240eV) - 0.3286544E+00 ( 8.943eV) - 0.3210340E+00 ( 8.736eV) - 0.3190243E+00 ( 8.681eV) - 0.3163327E+00 ( 8.608eV) - 0.2989626E+00 ( 8.135eV) - 0.2744349E+00 ( 7.468eV) - 0.2348155E+00 ( 6.390eV) - 0.2088260E+00 ( 5.682eV) - 0.2042600E+00 ( 5.558eV) - 0.1827850E+00 ( 4.974eV) - 0.1817580E+00 ( 4.946eV) - 0.1697129E+00 ( 4.618eV) - 0.1568347E+00 ( 4.268eV) - -0.5544827E-01 ( -1.509eV) - -0.9153118E-01 ( -2.491eV) - -0.1156310E+00 ( -3.147eV) - -0.1290185E+00 ( -3.511eV) - -0.1358735E+00 ( -3.697eV) - -0.1437038E+00 ( -3.910eV) - -0.1733167E+00 ( -4.716eV) - -0.2269594E+00 ( -6.176eV) - -0.2526200E+00 ( -6.874eV) - -0.2843656E+00 ( -7.738eV) - -0.3074150E+00 ( -8.365eV) - -0.3983310E+00 ( -10.839eV) - - Total PSPW energy : -0.2084999841E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308262E+01 - main loop : 0.144587E+02 - epilogue : 0.382960E-01 - total : 0.175796E+02 - cputime/step: 0.150611E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.117168E+00 0.122050E-02 - dot products : 0.270367E+01 0.281632E-01 - geodesic : 0.265540E+01 0.276604E-01 - ffm_dgemm : 0.506328E+00 0.527425E-02 - fmf_dgemm : 0.201426E+01 0.209819E-01 - m_diagonalize : 0.493982E-01 0.514564E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339683E+00 0.353837E-02 - local pseudopotentials : 0.579119E-03 0.603249E-05 - non-local pseudopotentials : 0.343670E+01 0.357990E-01 - hartree potentials : 0.137022E-01 0.142731E-03 - ion-ion interaction : 0.147840E+01 0.154000E-01 - structure factors : 0.110976E+00 0.115599E-02 - phase factors : 0.541210E-04 0.563761E-06 - masking and packing : 0.469162E+00 0.488710E-02 - queue fft : 0.448475E+01 0.467162E-01 - queue fft (serial) : 0.243993E+01 0.254159E-01 - queue fft (message passing): 0.169454E+01 0.176515E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.375 0.743 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.628 beta= 98.023 gamma= 88.859 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64224718 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084996570E+03 -0.20811E-05 0.46683E-03 - 20 -0.2084996607E+03 -0.31461E-07 0.14433E-06 - 30 -0.2084996608E+03 -0.93821E-09 0.35672E-08 - 40 -0.2084996608E+03 -0.67051E-09 0.41480E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084996608E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420764397E+02 ( 0.50433E+00/electron) - hartree energy : 0.4590105948E+02 ( 0.95627E+00/electron) - exc-corr energy : -0.5249592398E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021849728E+03 ( -0.96279E+01/ion) - - kinetic (planewave) : 0.1473784578E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438688133E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3229467982E+01 ( -0.67281E-01/electron) - V_Coul (planewave) : 0.9180211895E+02 ( 0.19125E+01/electron) - V_xc. (planewave) : -0.6787465151E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357450313E+00 - - orbital energies: - 0.7059079E+00 ( 19.209eV) - 0.6080734E+00 ( 16.547eV) - 0.5787175E+00 ( 15.748eV) - 0.5627312E+00 ( 15.313eV) - 0.5580347E+00 ( 15.185eV) - 0.5455410E+00 ( 14.845eV) - 0.5445636E+00 ( 14.818eV) - 0.5442745E+00 ( 14.811eV) - 0.5303986E+00 ( 14.433eV) - 0.5146267E+00 ( 14.004eV) - 0.5069431E+00 ( 13.795eV) - 0.4945212E+00 ( 13.457eV) - 0.4723117E+00 ( 12.852eV) - 0.4662775E+00 ( 12.688eV) - 0.4625051E+00 ( 12.586eV) - 0.4340953E+00 ( 11.812eV) - 0.4244637E+00 ( 11.550eV) - 0.4198081E+00 ( 11.424eV) - 0.4029056E+00 ( 10.964eV) - 0.3919543E+00 ( 10.666eV) - 0.3618410E+00 ( 9.846eV) - 0.3546585E+00 ( 9.651eV) - 0.3391088E+00 ( 9.228eV) - 0.3285411E+00 ( 8.940eV) - 0.3208469E+00 ( 8.731eV) - 0.3190023E+00 ( 8.681eV) - 0.3159884E+00 ( 8.599eV) - 0.2987917E+00 ( 8.131eV) - 0.2742566E+00 ( 7.463eV) - 0.2348211E+00 ( 6.390eV) - 0.2087022E+00 ( 5.679eV) - 0.2041700E+00 ( 5.556eV) - 0.1823814E+00 ( 4.963eV) - 0.1815514E+00 ( 4.940eV) - 0.1697664E+00 ( 4.620eV) - 0.1569324E+00 ( 4.270eV) - -0.5587215E-01 ( -1.520eV) - -0.9178914E-01 ( -2.498eV) - -0.1158007E+00 ( -3.151eV) - -0.1294592E+00 ( -3.523eV) - -0.1359907E+00 ( -3.701eV) - -0.1437811E+00 ( -3.913eV) - -0.1733159E+00 ( -4.716eV) - -0.2270522E+00 ( -6.178eV) - -0.2526577E+00 ( -6.875eV) - -0.2845816E+00 ( -7.744eV) - -0.3075202E+00 ( -8.368eV) - -0.3983724E+00 ( -10.840eV) - - Total PSPW energy : -0.2084996608E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307837E+01 - main loop : 0.106618E+02 - epilogue : 0.368998E-01 - total : 0.137771E+02 - cputime/step: 0.152312E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.852280E-01 0.121754E-02 - dot products : 0.195047E+01 0.278638E-01 - geodesic : 0.184408E+01 0.263440E-01 - ffm_dgemm : 0.372173E+00 0.531675E-02 - fmf_dgemm : 0.146912E+01 0.209874E-01 - m_diagonalize : 0.365124E-01 0.521605E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247502E+00 0.353575E-02 - local pseudopotentials : 0.545979E-03 0.779969E-05 - non-local pseudopotentials : 0.258555E+01 0.369364E-01 - hartree potentials : 0.101302E-01 0.144717E-03 - ion-ion interaction : 0.118215E+01 0.168879E-01 - structure factors : 0.870118E-01 0.124303E-02 - phase factors : 0.560284E-04 0.800405E-06 - masking and packing : 0.342454E+00 0.489220E-02 - queue fft : 0.326323E+01 0.466176E-01 - queue fft (serial) : 0.177859E+01 0.254085E-01 - queue fft (message passing): 0.122745E+01 0.175349E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.648 beta= 98.003 gamma= 88.871 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226048 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072533E+03 -0.14853E-05 0.23128E-03 - 20 -0.2085072560E+03 -0.23038E-07 0.10542E-06 - 30 -0.2085072561E+03 -0.64773E-09 0.23945E-08 - 40 -0.2085072561E+03 -0.58536E-09 0.27575E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072561E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419645124E+02 ( 0.50409E+00/electron) - hartree energy : 0.4590786963E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5249564276E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021745844E+03 ( -0.96274E+01/ion) - - kinetic (planewave) : 0.1473903879E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438948379E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240448491E+01 ( -0.67509E-01/electron) - V_Coul (planewave) : 0.9181573926E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787438951E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358342658E+00 - - orbital energies: - 0.7057635E+00 ( 19.205eV) - 0.6078849E+00 ( 16.542eV) - 0.5787889E+00 ( 15.750eV) - 0.5624290E+00 ( 15.305eV) - 0.5575105E+00 ( 15.171eV) - 0.5455676E+00 ( 14.846eV) - 0.5444219E+00 ( 14.815eV) - 0.5442048E+00 ( 14.809eV) - 0.5300824E+00 ( 14.424eV) - 0.5145782E+00 ( 14.002eV) - 0.5067668E+00 ( 13.790eV) - 0.4943136E+00 ( 13.451eV) - 0.4723432E+00 ( 12.853eV) - 0.4660329E+00 ( 12.682eV) - 0.4623639E+00 ( 12.582eV) - 0.4340747E+00 ( 11.812eV) - 0.4241711E+00 ( 11.542eV) - 0.4194362E+00 ( 11.414eV) - 0.4028644E+00 ( 10.963eV) - 0.3919456E+00 ( 10.665eV) - 0.3616378E+00 ( 9.841eV) - 0.3546436E+00 ( 9.650eV) - 0.3388619E+00 ( 9.221eV) - 0.3284521E+00 ( 8.938eV) - 0.3207381E+00 ( 8.728eV) - 0.3189906E+00 ( 8.680eV) - 0.3157449E+00 ( 8.592eV) - 0.2986813E+00 ( 8.128eV) - 0.2739109E+00 ( 7.454eV) - 0.2348089E+00 ( 6.390eV) - 0.2086547E+00 ( 5.678eV) - 0.2040892E+00 ( 5.554eV) - 0.1821425E+00 ( 4.956eV) - 0.1814692E+00 ( 4.938eV) - 0.1697515E+00 ( 4.619eV) - 0.1569270E+00 ( 4.270eV) - -0.5617789E-01 ( -1.529eV) - -0.9185069E-01 ( -2.499eV) - -0.1158356E+00 ( -3.152eV) - -0.1296775E+00 ( -3.529eV) - -0.1359898E+00 ( -3.701eV) - -0.1437508E+00 ( -3.912eV) - -0.1732249E+00 ( -4.714eV) - -0.2270321E+00 ( -6.178eV) - -0.2526335E+00 ( -6.875eV) - -0.2846542E+00 ( -7.746eV) - -0.3076269E+00 ( -8.371eV) - -0.3983685E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072561E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308455E+01 - main loop : 0.108348E+02 - epilogue : 0.356691E-01 - total : 0.139550E+02 - cputime/step: 0.150484E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.901785E-01 0.125248E-02 - dot products : 0.191339E+01 0.265749E-01 - geodesic : 0.204182E+01 0.283586E-01 - ffm_dgemm : 0.387781E+00 0.538585E-02 - fmf_dgemm : 0.152814E+01 0.212241E-01 - m_diagonalize : 0.367303E-01 0.510143E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255232E+00 0.354489E-02 - local pseudopotentials : 0.646114E-03 0.897381E-05 - non-local pseudopotentials : 0.234806E+01 0.326119E-01 - hartree potentials : 0.940967E-02 0.130690E-03 - ion-ion interaction : 0.118223E+01 0.164199E-01 - structure factors : 0.835118E-01 0.115989E-02 - phase factors : 0.531673E-04 0.738435E-06 - masking and packing : 0.393221E+00 0.546140E-02 - queue fft : 0.346575E+01 0.481355E-01 - queue fft (serial) : 0.185449E+01 0.257568E-01 - queue fft (message passing): 0.135822E+01 0.188642E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.131 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.368 0.736 9.620 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.045 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.668 beta= 97.983 gamma= 88.883 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227390 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071220E+03 -0.93205E-06 0.20782E-03 - 20 -0.2085071237E+03 -0.14658E-07 0.65898E-07 - 30 -0.2085071238E+03 -0.42667E-09 0.17989E-08 - 40 -0.2085071238E+03 -0.30404E-09 0.19687E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071238E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2418649297E+02 ( 0.50389E+00/electron) - hartree energy : 0.4590779125E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5249377197E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021640596E+03 ( -0.96269E+01/ion) - - kinetic (planewave) : 0.1473808568E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438992596E+03 ( -0.29979E+01/electron) - V_nl (planewave) : -0.3238680667E+01 ( -0.67473E-01/electron) - V_Coul (planewave) : 0.9181558250E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787200614E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358912175E+00 - - orbital energies: - 0.7055910E+00 ( 19.200eV) - 0.6074953E+00 ( 16.531eV) - 0.5787559E+00 ( 15.749eV) - 0.5623074E+00 ( 15.301eV) - 0.5575462E+00 ( 15.172eV) - 0.5456606E+00 ( 14.848eV) - 0.5443450E+00 ( 14.812eV) - 0.5440497E+00 ( 14.804eV) - 0.5297907E+00 ( 14.416eV) - 0.5144811E+00 ( 14.000eV) - 0.5066011E+00 ( 13.785eV) - 0.4940473E+00 ( 13.444eV) - 0.4722924E+00 ( 12.852eV) - 0.4660899E+00 ( 12.683eV) - 0.4621187E+00 ( 12.575eV) - 0.4341214E+00 ( 11.813eV) - 0.4239534E+00 ( 11.536eV) - 0.4193391E+00 ( 11.411eV) - 0.4027944E+00 ( 10.961eV) - 0.3919417E+00 ( 10.665eV) - 0.3615004E+00 ( 9.837eV) - 0.3547551E+00 ( 9.653eV) - 0.3385731E+00 ( 9.213eV) - 0.3283844E+00 ( 8.936eV) - 0.3206133E+00 ( 8.724eV) - 0.3189661E+00 ( 8.680eV) - 0.3155117E+00 ( 8.586eV) - 0.2985660E+00 ( 8.124eV) - 0.2737847E+00 ( 7.450eV) - 0.2348158E+00 ( 6.390eV) - 0.2085755E+00 ( 5.676eV) - 0.2040301E+00 ( 5.552eV) - 0.1818723E+00 ( 4.949eV) - 0.1813313E+00 ( 4.934eV) - 0.1697874E+00 ( 4.620eV) - 0.1569910E+00 ( 4.272eV) - -0.5646133E-01 ( -1.536eV) - -0.9202008E-01 ( -2.504eV) - -0.1159360E+00 ( -3.155eV) - -0.1299794E+00 ( -3.537eV) - -0.1360642E+00 ( -3.703eV) - -0.1438024E+00 ( -3.913eV) - -0.1732253E+00 ( -4.714eV) - -0.2270931E+00 ( -6.180eV) - -0.2526581E+00 ( -6.875eV) - -0.2847979E+00 ( -7.750eV) - -0.3076982E+00 ( -8.373eV) - -0.3983978E+00 ( -10.841eV) - - Total PSPW energy : -0.2085071238E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307131E+01 - main loop : 0.107404E+02 - epilogue : 0.358860E-01 - total : 0.138476E+02 - cputime/step: 0.149172E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.887046E-01 0.123201E-02 - dot products : 0.190291E+01 0.264293E-01 - geodesic : 0.189462E+01 0.263142E-01 - ffm_dgemm : 0.379632E+00 0.527267E-02 - fmf_dgemm : 0.150827E+01 0.209483E-01 - m_diagonalize : 0.365305E-01 0.507368E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254790E+00 0.353875E-02 - local pseudopotentials : 0.570059E-03 0.791748E-05 - non-local pseudopotentials : 0.246627E+01 0.342538E-01 - hartree potentials : 0.983429E-02 0.136587E-03 - ion-ion interaction : 0.118239E+01 0.164221E-01 - structure factors : 0.853271E-01 0.118510E-02 - phase factors : 0.610352E-04 0.847711E-06 - masking and packing : 0.365521E+00 0.507668E-02 - queue fft : 0.338685E+01 0.470395E-01 - queue fft (serial) : 0.183723E+01 0.255171E-01 - queue fft (message passing): 0.129306E+01 0.179592E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:45 2011 <<< -warning: line search wanted E= -208.501323 found E= -208.499984 Flipped sign to alpha=-0.04 - - -------- - Step 109 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97230845 5.51757602 3.05554193 - 2 Si 14.0000 4.37764077 6.31706669 6.56374865 - 3 Si 14.0000 1.97711795 10.00287672 3.33466597 - 4 Si 14.0000 3.37283127 1.83176600 6.28462462 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.23016472 9.16083646 8.72853370 - 7 Mg 12.0000 4.11978450 2.67380626 0.89075688 - 8 O 8.0000 0.11096272 8.30847000 1.63689172 - 9 O 8.0000 5.23898650 3.52617272 7.98239887 - 10 O 8.0000 3.49113050 7.26602893 3.45007990 - 11 O 8.0000 1.85881872 4.56861379 6.16921069 - 12 O 8.0000 0.58280112 5.83654527 9.57205087 - 13 O 8.0000 4.76714810 5.99809745 0.04723972 - 14 O 8.0000 1.26883577 2.12548925 2.33569812 - 15 O 8.0000 4.08111345 9.70915347 7.28359246 - 16 O 8.0000 4.60060955 11.32952769 3.57828753 - 17 O 8.0000 0.74933967 0.50511502 6.04100305 - 18 O 8.0000 0.13202047 7.73261448 5.60409698 - 19 O 8.0000 5.21792875 4.10202824 4.01519360 - 20 H 1.0000 5.56459283 9.28977556 4.85930057 - 21 H 1.0000 -0.21464361 2.54486715 4.75999002 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.648 beta= 98.003 gamma= 88.871 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.648 beta= 98.003 gamma= 88.871 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226048 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072543E+03 -0.93248E-06 0.20787E-03 - 20 -0.2085072560E+03 -0.14242E-07 0.65607E-07 - 30 -0.2085072561E+03 -0.36714E-09 0.16659E-08 - 40 -0.2085072561E+03 -0.39461E-09 0.19242E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072561E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419643909E+02 ( 0.50409E+00/electron) - hartree energy : 0.4590785782E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5249564320E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021745844E+03 ( -0.96274E+01/ion) - - kinetic (planewave) : 0.1473904099E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438948133E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240482834E+01 ( -0.67510E-01/electron) - V_Coul (planewave) : 0.9181571564E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787439029E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358343727E+00 - - orbital energies: - 0.7057648E+00 ( 19.205eV) - 0.6078846E+00 ( 16.542eV) - 0.5787888E+00 ( 15.750eV) - 0.5624289E+00 ( 15.305eV) - 0.5575107E+00 ( 15.171eV) - 0.5455678E+00 ( 14.846eV) - 0.5444217E+00 ( 14.815eV) - 0.5442048E+00 ( 14.809eV) - 0.5300825E+00 ( 14.424eV) - 0.5145779E+00 ( 14.002eV) - 0.5067668E+00 ( 13.790eV) - 0.4943134E+00 ( 13.451eV) - 0.4723428E+00 ( 12.853eV) - 0.4660324E+00 ( 12.681eV) - 0.4623639E+00 ( 12.582eV) - 0.4340743E+00 ( 11.812eV) - 0.4241706E+00 ( 11.542eV) - 0.4194362E+00 ( 11.414eV) - 0.4028647E+00 ( 10.963eV) - 0.3919455E+00 ( 10.665eV) - 0.3616375E+00 ( 9.841eV) - 0.3546435E+00 ( 9.650eV) - 0.3388618E+00 ( 9.221eV) - 0.3284520E+00 ( 8.938eV) - 0.3207377E+00 ( 8.728eV) - 0.3189907E+00 ( 8.680eV) - 0.3157446E+00 ( 8.592eV) - 0.2986813E+00 ( 8.128eV) - 0.2739107E+00 ( 7.454eV) - 0.2348090E+00 ( 6.390eV) - 0.2086544E+00 ( 5.678eV) - 0.2040886E+00 ( 5.554eV) - 0.1821424E+00 ( 4.956eV) - 0.1814687E+00 ( 4.938eV) - 0.1697510E+00 ( 4.619eV) - 0.1569269E+00 ( 4.270eV) - -0.5617766E-01 ( -1.529eV) - -0.9185063E-01 ( -2.499eV) - -0.1158359E+00 ( -3.152eV) - -0.1296772E+00 ( -3.529eV) - -0.1359903E+00 ( -3.701eV) - -0.1437508E+00 ( -3.912eV) - -0.1732254E+00 ( -4.714eV) - -0.2270326E+00 ( -6.178eV) - -0.2526336E+00 ( -6.875eV) - -0.2846549E+00 ( -7.746eV) - -0.3076264E+00 ( -8.371eV) - -0.3983689E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072561E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00286 -0.00136 0.00126 ) - 2 Si ( 0.00286 0.00136 -0.00126 ) - 3 Si ( 0.00202 -0.00269 -0.00010 ) - 4 Si ( -0.00202 0.00269 0.00010 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00077 -0.00345 -0.00374 ) - 7 Mg ( 0.00077 0.00345 0.00374 ) - 8 O ( -0.00004 0.00121 0.00170 ) - 9 O ( 0.00004 -0.00121 -0.00170 ) - 10 O ( 0.00166 0.00296 -0.00156 ) - 11 O ( -0.00166 -0.00296 0.00156 ) - 12 O ( 0.00026 0.00837 -0.00150 ) - 13 O ( -0.00026 -0.00837 0.00150 ) - 14 O ( -0.00139 0.00881 -0.00120 ) - 15 O ( 0.00139 -0.00881 0.00120 ) - 16 O ( -0.00169 -0.00237 0.00197 ) - 17 O ( 0.00169 0.00237 -0.00197 ) - 18 O ( -0.00036 -0.00555 0.00347 ) - 19 O ( 0.00036 0.00555 -0.00347 ) - 20 H ( 0.00060 0.00049 0.00129 ) - 21 H ( -0.00060 -0.00049 -0.00129 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.236035E-01 - |F|/nion = 0.112397E-02 - max|Fatom|= 0.899582E-02 ( 0.463eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00428 -0.00530 0.00536 ) - ( -0.01058 0.00620 -0.01275 ) - ( 0.00778 -0.01132 0.00052 ) - =================================================== - |S| = 0.24017E-01 - pressure = 0.366E-02 au - = 0.108E+01 Mbar - = 0.108E+03 GPa - = 0.106E+07 atm - - - dE/da = 0.00407 - dE/db = 0.00620 - dE/dc = -0.00121 - dE/dalpha = 0.12531 - dE/dbeta = -0.05245 - dE/dgamma = 0.07583 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307405E+01 - main loop : 0.156526E+02 - epilogue : 0.385780E-01 - total : 0.187653E+02 - cputime/step: 0.214420E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.115395E+00 0.158075E-02 - dot products : 0.225749E+01 0.309246E-01 - geodesic : 0.202033E+01 0.276757E-01 - ffm_dgemm : 0.370754E+00 0.507882E-02 - fmf_dgemm : 0.149269E+01 0.204478E-01 - m_diagonalize : 0.363996E-01 0.498625E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258170E+00 0.353657E-02 - local pseudopotentials : 0.512934E-02 0.702649E-04 - non-local pseudopotentials : 0.292312E+01 0.400428E-01 - hartree potentials : 0.103014E-01 0.141114E-03 - ion-ion interaction : 0.213010E+01 0.291795E-01 - structure factors : 0.104842E+00 0.143619E-02 - phase factors : 0.698566E-04 0.956940E-06 - masking and packing : 0.371570E+00 0.509000E-02 - queue fft : 0.338461E+01 0.463646E-01 - queue fft (serial) : 0.184583E+01 0.252854E-01 - queue fft (message passing): 0.127389E+01 0.174506E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 109 -208.50725606 -6.2D-03 0.12531 0.03516 0.00007 0.00030 6316.9 - ok ok - - Forcing step in negative mode 1 eval=-4.6D+02 grad= 4.0D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D+01 grad=-5.2D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-5.3D+00 grad= 3.6D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99977729983377 47.99999999999999 2.2270016622627509E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.170 0.000 > - a2=< 0.000 10.958 0.000 > - a3=< -1.463 0.750 9.605 > - reciprocal: b1=< 0.936 0.000 0.143 > - b2=< -0.015 0.573 -0.047 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.958 c= 9.745 - alpha= 85.584 beta= 98.519 gamma= 88.547 - omega= 706.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64204953 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084998755E+03 -0.14534E-03 0.26960E-01 - 20 -0.2085001391E+03 -0.22527E-05 0.10265E-04 - 30 -0.2085001443E+03 -0.79646E-07 0.21726E-06 - 40 -0.2085001445E+03 -0.29691E-08 0.51202E-08 - 50 -0.2085001445E+03 -0.91268E-09 0.53057E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:36:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085001445E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2437727072E+02 ( 0.50786E+00/electron) - hartree energy : 0.4592424775E+02 ( 0.95676E+00/electron) - exc-corr energy : -0.5252326684E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2023395977E+03 ( -0.96352E+01/ion) - - kinetic (planewave) : 0.1475247924E+03 ( 0.30734E+01/electron) - V_local (planewave) : -0.1438299687E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3256351357E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9184849551E+02 ( 0.19135E+01/electron) - V_xc. (planewave) : -0.6790969711E+02 ( -0.14148E+01/electron) - Virial Coefficient : -0.8347581425E+00 - - orbital energies: - 0.7089314E+00 ( 19.291eV) - 0.6130327E+00 ( 16.682eV) - 0.5802096E+00 ( 15.788eV) - 0.5654610E+00 ( 15.387eV) - 0.5587400E+00 ( 15.204eV) - 0.5463718E+00 ( 14.868eV) - 0.5453921E+00 ( 14.841eV) - 0.5441718E+00 ( 14.808eV) - 0.5349427E+00 ( 14.557eV) - 0.5170930E+00 ( 14.071eV) - 0.5093185E+00 ( 13.859eV) - 0.4973724E+00 ( 13.534eV) - 0.4746082E+00 ( 12.915eV) - 0.4663739E+00 ( 12.691eV) - 0.4645619E+00 ( 12.641eV) - 0.4343770E+00 ( 11.820eV) - 0.4272006E+00 ( 11.625eV) - 0.4217741E+00 ( 11.477eV) - 0.4049482E+00 ( 11.019eV) - 0.3922969E+00 ( 10.675eV) - 0.3645103E+00 ( 9.919eV) - 0.3538191E+00 ( 9.628eV) - 0.3433065E+00 ( 9.342eV) - 0.3299690E+00 ( 8.979eV) - 0.3229651E+00 ( 8.788eV) - 0.3193480E+00 ( 8.690eV) - 0.3191908E+00 ( 8.686eV) - 0.3010255E+00 ( 8.191eV) - 0.2764520E+00 ( 7.523eV) - 0.2352055E+00 ( 6.400eV) - 0.2093019E+00 ( 5.695eV) - 0.2055144E+00 ( 5.592eV) - 0.1852194E+00 ( 5.040eV) - 0.1841604E+00 ( 5.011eV) - 0.1696610E+00 ( 4.617eV) - 0.1564678E+00 ( 4.258eV) - -0.5221279E-01 ( -1.421eV) - -0.8927510E-01 ( -2.429eV) - -0.1139487E+00 ( -3.101eV) - -0.1260903E+00 ( -3.431eV) - -0.1335862E+00 ( -3.635eV) - -0.1427233E+00 ( -3.884eV) - -0.1729067E+00 ( -4.705eV) - -0.2261201E+00 ( -6.153eV) - -0.2516727E+00 ( -6.848eV) - -0.2825849E+00 ( -7.690eV) - -0.3057913E+00 ( -8.321eV) - -0.3977468E+00 ( -10.823eV) - - Total PSPW energy : -0.2085001445E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310544E+01 - main loop : 0.146895E+02 - epilogue : 0.388851E-01 - total : 0.178338E+02 - cputime/step: 0.153016E+00 ( 96 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.116229E+00 0.121072E-02 - dot products : 0.273651E+01 0.285053E-01 - geodesic : 0.278283E+01 0.289878E-01 - ffm_dgemm : 0.514754E+00 0.536202E-02 - fmf_dgemm : 0.211732E+01 0.220554E-01 - m_diagonalize : 0.498331E-01 0.519094E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339517E+00 0.353664E-02 - local pseudopotentials : 0.596046E-03 0.620882E-05 - non-local pseudopotentials : 0.350890E+01 0.365510E-01 - hartree potentials : 0.135126E-01 0.140756E-03 - ion-ion interaction : 0.147847E+01 0.154007E-01 - structure factors : 0.112798E+00 0.117498E-02 - phase factors : 0.629425E-04 0.655651E-06 - masking and packing : 0.472733E+00 0.492430E-02 - queue fft : 0.449662E+01 0.468398E-01 - queue fft (serial) : 0.246303E+01 0.256566E-01 - queue fft (message passing): 0.168450E+01 0.175469E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:22 2011 <<< - Line search: - step= 1.00 grad=-1.7D-03 hess= 8.8D-03 energy= -208.500144 mode=bracket - new step= 0.10 predicted energy= -208.507339 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982570519118 47.99999999999999 1.7429480881503423E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.380 0.740 9.618 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.962 c= 9.745 - alpha= 85.642 beta= 98.053 gamma= 88.840 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223860 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084995057E+03 -0.11482E-03 0.21824E-01 - 20 -0.2084997145E+03 -0.17638E-05 0.80751E-05 - 30 -0.2084997186E+03 -0.61533E-07 0.18634E-06 - 40 -0.2084997188E+03 -0.20954E-08 0.39786E-08 - 50 -0.2084997188E+03 -0.77317E-09 0.36996E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:36:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084997188E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2421489827E+02 ( 0.50448E+00/electron) - hartree energy : 0.4590217305E+02 ( 0.95630E+00/electron) - exc-corr energy : -0.5249675201E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021914206E+03 ( -0.96282E+01/ion) - - kinetic (planewave) : 0.1473828324E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438663723E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3230179369E+01 ( -0.67295E-01/electron) - V_Coul (planewave) : 0.9180434611E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787572860E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357006860E+00 - - orbital energies: - 0.7060503E+00 ( 19.213eV) - 0.6081673E+00 ( 16.549eV) - 0.5788069E+00 ( 15.750eV) - 0.5628672E+00 ( 15.317eV) - 0.5580923E+00 ( 15.187eV) - 0.5455454E+00 ( 14.845eV) - 0.5445604E+00 ( 14.818eV) - 0.5443526E+00 ( 14.813eV) - 0.5305464E+00 ( 14.437eV) - 0.5147603E+00 ( 14.007eV) - 0.5070178E+00 ( 13.797eV) - 0.4945785E+00 ( 13.458eV) - 0.4724203E+00 ( 12.855eV) - 0.4663488E+00 ( 12.690eV) - 0.4625634E+00 ( 12.587eV) - 0.4341555E+00 ( 11.814eV) - 0.4245141E+00 ( 11.552eV) - 0.4199116E+00 ( 11.426eV) - 0.4030018E+00 ( 10.966eV) - 0.3919899E+00 ( 10.667eV) - 0.3619546E+00 ( 9.849eV) - 0.3546673E+00 ( 9.651eV) - 0.3392468E+00 ( 9.231eV) - 0.3286190E+00 ( 8.942eV) - 0.3209243E+00 ( 8.733eV) - 0.3190326E+00 ( 8.681eV) - 0.3161153E+00 ( 8.602eV) - 0.2989106E+00 ( 8.134eV) - 0.2743428E+00 ( 7.465eV) - 0.2348708E+00 ( 6.391eV) - 0.2086951E+00 ( 5.679eV) - 0.2042464E+00 ( 5.558eV) - 0.1824305E+00 ( 4.964eV) - 0.1816624E+00 ( 4.943eV) - 0.1697812E+00 ( 4.620eV) - 0.1569705E+00 ( 4.271eV) - -0.5575440E-01 ( -1.517eV) - -0.9169992E-01 ( -2.495eV) - -0.1157606E+00 ( -3.150eV) - -0.1293550E+00 ( -3.520eV) - -0.1358414E+00 ( -3.696eV) - -0.1437244E+00 ( -3.911eV) - -0.1732760E+00 ( -4.715eV) - -0.2270242E+00 ( -6.178eV) - -0.2525809E+00 ( -6.873eV) - -0.2845210E+00 ( -7.742eV) - -0.3074031E+00 ( -8.365eV) - -0.3983308E+00 ( -10.839eV) - - Total PSPW energy : -0.2084997188E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308706E+01 - main loop : 0.147380E+02 - epilogue : 0.387051E-01 - total : 0.178638E+02 - cputime/step: 0.150388E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.118625E+00 0.121046E-02 - dot products : 0.278949E+01 0.284642E-01 - geodesic : 0.268356E+01 0.273832E-01 - ffm_dgemm : 0.512112E+00 0.522563E-02 - fmf_dgemm : 0.204494E+01 0.208668E-01 - m_diagonalize : 0.501053E-01 0.511279E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346547E+00 0.353620E-02 - local pseudopotentials : 0.764132E-03 0.779726E-05 - non-local pseudopotentials : 0.358477E+01 0.365793E-01 - hartree potentials : 0.143263E-01 0.146187E-03 - ion-ion interaction : 0.147897E+01 0.150915E-01 - structure factors : 0.114107E+00 0.116436E-02 - phase factors : 0.531673E-04 0.542524E-06 - masking and packing : 0.467913E+00 0.477463E-02 - queue fft : 0.454137E+01 0.463405E-01 - queue fft (serial) : 0.248191E+01 0.253256E-01 - queue fft (message passing): 0.169822E+01 0.173288E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.015 gamma= 88.863 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225498 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009973E+03 -0.85302E-06 0.14399E-03 - 20 -0.2085009988E+03 -0.13470E-07 0.61409E-07 - 30 -0.2085009988E+03 -0.40251E-09 0.14975E-08 - 40 -0.2085009988E+03 -0.40542E-09 0.19142E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:36:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009988E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420176005E+02 ( 0.50420E+00/electron) - hartree energy : 0.4590245754E+02 ( 0.95630E+00/electron) - exc-corr energy : -0.5249504057E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021788097E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473773756E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438750665E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3231915170E+01 ( -0.67332E-01/electron) - V_Coul (planewave) : 0.9180491509E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787354893E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357837494E+00 - - orbital energies: - 0.7058227E+00 ( 19.207eV) - 0.6078100E+00 ( 16.539eV) - 0.5787404E+00 ( 15.748eV) - 0.5626877E+00 ( 15.312eV) - 0.5580978E+00 ( 15.187eV) - 0.5456360E+00 ( 14.848eV) - 0.5445213E+00 ( 14.817eV) - 0.5441872E+00 ( 14.808eV) - 0.5300906E+00 ( 14.425eV) - 0.5145819E+00 ( 14.003eV) - 0.5068335E+00 ( 13.792eV) - 0.4943392E+00 ( 13.452eV) - 0.4722960E+00 ( 12.852eV) - 0.4663444E+00 ( 12.690eV) - 0.4623512E+00 ( 12.581eV) - 0.4341537E+00 ( 11.814eV) - 0.4242840E+00 ( 11.545eV) - 0.4197815E+00 ( 11.423eV) - 0.4028825E+00 ( 10.963eV) - 0.3918848E+00 ( 10.664eV) - 0.3617691E+00 ( 9.844eV) - 0.3547352E+00 ( 9.653eV) - 0.3389241E+00 ( 9.223eV) - 0.3285000E+00 ( 8.939eV) - 0.3207853E+00 ( 8.729eV) - 0.3189968E+00 ( 8.680eV) - 0.3158501E+00 ( 8.595eV) - 0.2987499E+00 ( 8.129eV) - 0.2740411E+00 ( 7.457eV) - 0.2348271E+00 ( 6.390eV) - 0.2086450E+00 ( 5.678eV) - 0.2041325E+00 ( 5.555eV) - 0.1821627E+00 ( 4.957eV) - 0.1814630E+00 ( 4.938eV) - 0.1697745E+00 ( 4.620eV) - 0.1570045E+00 ( 4.272eV) - -0.5603515E-01 ( -1.525eV) - -0.9188843E-01 ( -2.500eV) - -0.1158536E+00 ( -3.153eV) - -0.1296475E+00 ( -3.528eV) - -0.1360001E+00 ( -3.701eV) - -0.1437911E+00 ( -3.913eV) - -0.1732836E+00 ( -4.715eV) - -0.2270803E+00 ( -6.179eV) - -0.2526486E+00 ( -6.875eV) - -0.2846725E+00 ( -7.746eV) - -0.3075285E+00 ( -8.368eV) - -0.3983781E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009988E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308249E+01 - main loop : 0.111054E+02 - epilogue : 0.357420E-01 - total : 0.142237E+02 - cputime/step: 0.154242E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.873311E-01 0.121293E-02 - dot products : 0.207523E+01 0.288227E-01 - geodesic : 0.208635E+01 0.289771E-01 - ffm_dgemm : 0.372661E+00 0.517584E-02 - fmf_dgemm : 0.153798E+01 0.213608E-01 - m_diagonalize : 0.361068E-01 0.501484E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254759E+00 0.353832E-02 - local pseudopotentials : 0.545025E-03 0.756979E-05 - non-local pseudopotentials : 0.265958E+01 0.369386E-01 - hartree potentials : 0.100920E-01 0.140167E-03 - ion-ion interaction : 0.118244E+01 0.164227E-01 - structure factors : 0.875649E-01 0.121618E-02 - phase factors : 0.631809E-04 0.877513E-06 - masking and packing : 0.355365E+00 0.493563E-02 - queue fft : 0.335589E+01 0.466095E-01 - queue fft (serial) : 0.183849E+01 0.255345E-01 - queue fft (message passing): 0.125495E+01 0.174299E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:54 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.369 0.739 9.620 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.650 beta= 97.990 gamma= 88.879 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226600 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072111E+03 -0.62686E-06 0.80325E-04 - 20 -0.2085072122E+03 -0.11030E-07 0.40644E-07 - 30 -0.2085072122E+03 -0.95743E-09 0.88364E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072122E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419217026E+02 ( 0.50400E+00/electron) - hartree energy : 0.4590759170E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5249497173E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021703483E+03 ( -0.96272E+01/ion) - - kinetic (planewave) : 0.1473869218E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438965949E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3239810830E+01 ( -0.67496E-01/electron) - V_Coul (planewave) : 0.9181518340E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787352926E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358594510E+00 - - orbital energies: - 0.7056841E+00 ( 19.203eV) - 0.6077644E+00 ( 16.538eV) - 0.5787585E+00 ( 15.749eV) - 0.5623644E+00 ( 15.303eV) - 0.5575045E+00 ( 15.171eV) - 0.5455889E+00 ( 14.846eV) - 0.5444039E+00 ( 14.814eV) - 0.5441480E+00 ( 14.807eV) - 0.5299727E+00 ( 14.421eV) - 0.5145206E+00 ( 14.001eV) - 0.5067071E+00 ( 13.788eV) - 0.4942332E+00 ( 13.449eV) - 0.4723050E+00 ( 12.852eV) - 0.4660294E+00 ( 12.681eV) - 0.4622872E+00 ( 12.580eV) - 0.4340712E+00 ( 11.812eV) - 0.4241037E+00 ( 11.541eV) - 0.4193864E+00 ( 11.412eV) - 0.4028235E+00 ( 10.961eV) - 0.3919358E+00 ( 10.665eV) - 0.3615752E+00 ( 9.839eV) - 0.3546694E+00 ( 9.651eV) - 0.3387554E+00 ( 9.218eV) - 0.3284157E+00 ( 8.937eV) - 0.3206875E+00 ( 8.726eV) - 0.3189776E+00 ( 8.680eV) - 0.3156555E+00 ( 8.589eV) - 0.2986231E+00 ( 8.126eV) - 0.2738577E+00 ( 7.452eV) - 0.2347988E+00 ( 6.389eV) - 0.2086367E+00 ( 5.677eV) - 0.2040554E+00 ( 5.553eV) - 0.1820631E+00 ( 4.954eV) - 0.1814076E+00 ( 4.936eV) - 0.1697568E+00 ( 4.619eV) - 0.1569336E+00 ( 4.270eV) - -0.5627792E-01 ( -1.531eV) - -0.9191500E-01 ( -2.501eV) - -0.1158703E+00 ( -3.153eV) - -0.1297786E+00 ( -3.531eV) - -0.1360452E+00 ( -3.702eV) - -0.1437775E+00 ( -3.912eV) - -0.1732349E+00 ( -4.714eV) - -0.2270541E+00 ( -6.179eV) - -0.2526584E+00 ( -6.875eV) - -0.2847053E+00 ( -7.747eV) - -0.3076735E+00 ( -8.372eV) - -0.3983860E+00 ( -10.841eV) - - Total PSPW energy : -0.2085072122E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308263E+01 - main loop : 0.920818E+01 - epilogue : 0.348558E-01 - total : 0.123257E+02 - cputime/step: 0.148519E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.775003E-01 0.125001E-02 - dot products : 0.164752E+01 0.265728E-01 - geodesic : 0.179707E+01 0.289850E-01 - ffm_dgemm : 0.340174E+00 0.548667E-02 - fmf_dgemm : 0.133667E+01 0.215592E-01 - m_diagonalize : 0.324097E-01 0.522737E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219746E+00 0.354428E-02 - local pseudopotentials : 0.571966E-03 0.922526E-05 - non-local pseudopotentials : 0.197399E+01 0.318386E-01 - hartree potentials : 0.817609E-02 0.131872E-03 - ion-ion interaction : 0.886750E+00 0.143024E-01 - structure factors : 0.657952E-01 0.106121E-02 - phase factors : 0.619888E-04 0.999820E-06 - masking and packing : 0.340673E+00 0.549473E-02 - queue fft : 0.298456E+01 0.481381E-01 - queue fft (serial) : 0.160003E+01 0.258069E-01 - queue fft (message passing): 0.116765E+01 0.188330E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995518250275 48.00000000000001 4.4817497254712180E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.015 gamma= 88.863 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225498 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009881E+03 -0.45987E-06 0.63013E-04 - 20 -0.2085009889E+03 -0.86154E-08 0.30505E-07 - 30 -0.2085009890E+03 -0.64472E-09 0.68033E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009890E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420179825E+02 ( 0.50420E+00/electron) - hartree energy : 0.4590269619E+02 ( 0.95631E+00/electron) - exc-corr energy : -0.5249504243E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021786035E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473774116E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438754548E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3231996063E+01 ( -0.67333E-01/electron) - V_Coul (planewave) : 0.9180539238E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787355487E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357835302E+00 - - orbital energies: - 0.7058120E+00 ( 19.206eV) - 0.6077901E+00 ( 16.539eV) - 0.5787443E+00 ( 15.749eV) - 0.5626957E+00 ( 15.312eV) - 0.5581236E+00 ( 15.187eV) - 0.5456534E+00 ( 14.848eV) - 0.5445229E+00 ( 14.817eV) - 0.5441788E+00 ( 14.808eV) - 0.5300810E+00 ( 14.424eV) - 0.5146011E+00 ( 14.003eV) - 0.5068265E+00 ( 13.792eV) - 0.4943121E+00 ( 13.451eV) - 0.4723038E+00 ( 12.852eV) - 0.4663594E+00 ( 12.690eV) - 0.4623442E+00 ( 12.581eV) - 0.4341539E+00 ( 11.814eV) - 0.4242695E+00 ( 11.545eV) - 0.4197973E+00 ( 11.423eV) - 0.4028795E+00 ( 10.963eV) - 0.3918935E+00 ( 10.664eV) - 0.3617661E+00 ( 9.844eV) - 0.3547473E+00 ( 9.653eV) - 0.3389187E+00 ( 9.223eV) - 0.3285016E+00 ( 8.939eV) - 0.3207835E+00 ( 8.729eV) - 0.3190045E+00 ( 8.681eV) - 0.3158462E+00 ( 8.595eV) - 0.2987475E+00 ( 8.129eV) - 0.2740323E+00 ( 7.457eV) - 0.2348429E+00 ( 6.390eV) - 0.2086513E+00 ( 5.678eV) - 0.2041338E+00 ( 5.555eV) - 0.1821447E+00 ( 4.956eV) - 0.1814708E+00 ( 4.938eV) - 0.1697686E+00 ( 4.620eV) - 0.1570092E+00 ( 4.272eV) - -0.5603269E-01 ( -1.525eV) - -0.9189368E-01 ( -2.501eV) - -0.1158436E+00 ( -3.152eV) - -0.1296603E+00 ( -3.528eV) - -0.1359950E+00 ( -3.701eV) - -0.1437850E+00 ( -3.913eV) - -0.1732878E+00 ( -4.715eV) - -0.2270832E+00 ( -6.179eV) - -0.2526396E+00 ( -6.875eV) - -0.2846768E+00 ( -7.747eV) - -0.3075387E+00 ( -8.369eV) - -0.3983762E+00 ( -10.840eV) - - Total PSPW energy : -0.2085009890E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308683E+01 - main loop : 0.934374E+01 - epilogue : 0.390279E-01 - total : 0.124696E+02 - cputime/step: 0.148313E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.772486E-01 0.122617E-02 - dot products : 0.167052E+01 0.265162E-01 - geodesic : 0.167215E+01 0.265421E-01 - ffm_dgemm : 0.331055E+00 0.525484E-02 - fmf_dgemm : 0.135653E+01 0.215322E-01 - m_diagonalize : 0.319796E-01 0.507612E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.222943E+00 0.353878E-02 - local pseudopotentials : 0.650167E-03 0.103201E-04 - non-local pseudopotentials : 0.219131E+01 0.347827E-01 - hartree potentials : 0.862837E-02 0.136958E-03 - ion-ion interaction : 0.887103E+00 0.140810E-01 - structure factors : 0.687628E-01 0.109147E-02 - phase factors : 0.689030E-04 0.109370E-05 - masking and packing : 0.330202E+00 0.524130E-02 - queue fft : 0.299546E+01 0.475469E-01 - queue fft (serial) : 0.163333E+01 0.259259E-01 - queue fft (message passing): 0.113659E+01 0.180411E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:19 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:19 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.015 gamma= 88.863 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225498 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009679E+03 -0.44129E-07 0.94109E-05 - 20 -0.2085009680E+03 -0.66188E-09 0.21094E-08 - 30 -0.2085009680E+03 -0.33633E-09 0.13783E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009680E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420194539E+02 ( 0.50421E+00/electron) - hartree energy : 0.4590324779E+02 ( 0.95632E+00/electron) - exc-corr energy : -0.5249504699E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021781862E+03 ( -0.96275E+01/ion) - - kinetic (planewave) : 0.1473774017E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438763806E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232003677E+01 ( -0.67333E-01/electron) - V_Coul (planewave) : 0.9180649559E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787356758E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357825209E+00 - - orbital energies: - 0.7057852E+00 ( 19.206eV) - 0.6077514E+00 ( 16.538eV) - 0.5787524E+00 ( 15.749eV) - 0.5627117E+00 ( 15.312eV) - 0.5581752E+00 ( 15.189eV) - 0.5456884E+00 ( 14.849eV) - 0.5445269E+00 ( 14.817eV) - 0.5441626E+00 ( 14.808eV) - 0.5300623E+00 ( 14.424eV) - 0.5146400E+00 ( 14.004eV) - 0.5068131E+00 ( 13.791eV) - 0.4942587E+00 ( 13.450eV) - 0.4723210E+00 ( 12.853eV) - 0.4663907E+00 ( 12.691eV) - 0.4623309E+00 ( 12.581eV) - 0.4341559E+00 ( 11.814eV) - 0.4242420E+00 ( 11.544eV) - 0.4198293E+00 ( 11.424eV) - 0.4028735E+00 ( 10.963eV) - 0.3919117E+00 ( 10.665eV) - 0.3617609E+00 ( 9.844eV) - 0.3547725E+00 ( 9.654eV) - 0.3389083E+00 ( 9.222eV) - 0.3285057E+00 ( 8.939eV) - 0.3207812E+00 ( 8.729eV) - 0.3190202E+00 ( 8.681eV) - 0.3158394E+00 ( 8.594eV) - 0.2987434E+00 ( 8.129eV) - 0.2740154E+00 ( 7.456eV) - 0.2348750E+00 ( 6.391eV) - 0.2086653E+00 ( 5.678eV) - 0.2041388E+00 ( 5.555eV) - 0.1821095E+00 ( 4.955eV) - 0.1814880E+00 ( 4.939eV) - 0.1697587E+00 ( 4.619eV) - 0.1570194E+00 ( 4.273eV) - -0.5602771E-01 ( -1.525eV) - -0.9190378E-01 ( -2.501eV) - -0.1158228E+00 ( -3.152eV) - -0.1296856E+00 ( -3.529eV) - -0.1359833E+00 ( -3.700eV) - -0.1437721E+00 ( -3.912eV) - -0.1732949E+00 ( -4.716eV) - -0.2270875E+00 ( -6.179eV) - -0.2526204E+00 ( -6.874eV) - -0.2846833E+00 ( -7.747eV) - -0.3075594E+00 ( -8.369eV) - -0.3983711E+00 ( -10.840eV) - - Total PSPW energy : -0.2085009680E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223524E+00 - main loop : 0.781805E+01 - epilogue : 0.359559E-01 - total : 0.807753E+01 - cputime/step: 0.153295E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.630918E-01 0.123709E-02 - dot products : 0.141365E+01 0.277186E-01 - geodesic : 0.137165E+01 0.268952E-01 - ffm_dgemm : 0.255124E+00 0.500244E-02 - fmf_dgemm : 0.105280E+01 0.206432E-01 - m_diagonalize : 0.245781E-01 0.481923E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180314E+00 0.353556E-02 - local pseudopotentials : 0.595093E-03 0.116685E-04 - non-local pseudopotentials : 0.186906E+01 0.366482E-01 - hartree potentials : 0.706267E-02 0.138484E-03 - ion-ion interaction : 0.886438E+00 0.173811E-01 - structure factors : 0.636766E-01 0.124856E-02 - phase factors : 0.631809E-04 0.123884E-05 - masking and packing : 0.261307E+00 0.512366E-02 - queue fft : 0.239247E+01 0.469111E-01 - queue fft (serial) : 0.130835E+01 0.256539E-01 - queue fft (message passing): 0.900748E+00 0.176617E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:27 2011 <<< -warning: line search wanted E= -208.507339 found E= -208.499719 Giving up search, set alpha= 0.01 - - -------- - Step 110 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97182070 5.51776913 3.05548060 - 2 Si 14.0000 4.37689920 6.31741352 6.56364148 - 3 Si 14.0000 1.97676671 10.00295841 3.33458751 - 4 Si 14.0000 3.37195319 1.83222424 6.28453456 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22900590 9.16094997 8.72822618 - 7 Mg 12.0000 4.11971401 2.67423268 0.89089589 - 8 O 8.0000 0.11078066 8.30840848 1.63704606 - 9 O 8.0000 5.23793924 3.52677417 7.98207601 - 10 O 8.0000 3.49067526 7.26616582 3.45043100 - 11 O 8.0000 1.85804464 4.56901683 6.16869107 - 12 O 8.0000 0.58168621 5.83696131 9.57156260 - 13 O 8.0000 4.76703370 5.99822133 0.04755947 - 14 O 8.0000 1.26851299 2.12569108 2.33562194 - 15 O 8.0000 4.08020691 9.70949156 7.28350013 - 16 O 8.0000 4.60009873 11.33000755 3.57785617 - 17 O 8.0000 0.74862117 0.50517509 6.04126590 - 18 O 8.0000 0.13133014 7.73264465 5.60420518 - 19 O 8.0000 5.21738977 4.10253799 4.01491689 - 20 H 1.0000 5.56394187 9.29031441 4.85922206 - 21 H 1.0000 -0.21522197 2.54486824 4.75990002 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.009 gamma= 88.867 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.009 gamma= 88.867 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225773 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072759E+03 -0.18706E-06 0.21138E-04 - 20 -0.2085072763E+03 -0.39583E-08 0.81112E-08 - 30 -0.2085072763E+03 -0.96111E-09 0.14537E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072763E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419861161E+02 ( 0.50414E+00/electron) - hartree energy : 0.4590803188E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5249598067E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021766984E+03 ( -0.96275E+01/ion) - - kinetic (planewave) : 0.1473921293E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438939975E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240760906E+01 ( -0.67516E-01/electron) - V_Coul (planewave) : 0.9181606376E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787482302E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8358215480E+00 - - orbital energies: - 0.7058027E+00 ( 19.206eV) - 0.6079453E+00 ( 16.543eV) - 0.5788043E+00 ( 15.750eV) - 0.5624613E+00 ( 15.305eV) - 0.5575137E+00 ( 15.171eV) - 0.5455574E+00 ( 14.845eV) - 0.5444310E+00 ( 14.815eV) - 0.5442332E+00 ( 14.809eV) - 0.5301376E+00 ( 14.426eV) - 0.5146072E+00 ( 14.003eV) - 0.5067969E+00 ( 13.791eV) - 0.4943541E+00 ( 13.452eV) - 0.4723629E+00 ( 12.854eV) - 0.4660349E+00 ( 12.682eV) - 0.4624022E+00 ( 12.583eV) - 0.4340767E+00 ( 11.812eV) - 0.4242050E+00 ( 11.543eV) - 0.4194611E+00 ( 11.414eV) - 0.4028851E+00 ( 10.963eV) - 0.3919505E+00 ( 10.666eV) - 0.3616693E+00 ( 9.842eV) - 0.3546309E+00 ( 9.650eV) - 0.3389153E+00 ( 9.222eV) - 0.3284707E+00 ( 8.938eV) - 0.3207634E+00 ( 8.728eV) - 0.3189972E+00 ( 8.680eV) - 0.3157898E+00 ( 8.593eV) - 0.2987107E+00 ( 8.128eV) - 0.2739376E+00 ( 7.454eV) - 0.2348143E+00 ( 6.390eV) - 0.2086639E+00 ( 5.678eV) - 0.2041064E+00 ( 5.554eV) - 0.1821824E+00 ( 4.957eV) - 0.1815003E+00 ( 4.939eV) - 0.1697489E+00 ( 4.619eV) - 0.1569238E+00 ( 4.270eV) - -0.5612785E-01 ( -1.527eV) - -0.9181844E-01 ( -2.499eV) - -0.1158178E+00 ( -3.152eV) - -0.1296267E+00 ( -3.527eV) - -0.1359617E+00 ( -3.700eV) - -0.1437372E+00 ( -3.911eV) - -0.1732194E+00 ( -4.714eV) - -0.2270209E+00 ( -6.178eV) - -0.2526209E+00 ( -6.874eV) - -0.2846284E+00 ( -7.745eV) - -0.3076034E+00 ( -8.370eV) - -0.3983596E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072763E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00283 -0.00139 0.00122 ) - 2 Si ( 0.00283 0.00139 -0.00122 ) - 3 Si ( 0.00205 -0.00265 0.00001 ) - 4 Si ( -0.00205 0.00265 -0.00001 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00073 -0.00341 -0.00368 ) - 7 Mg ( 0.00073 0.00341 0.00368 ) - 8 O ( -0.00011 0.00132 0.00156 ) - 9 O ( 0.00011 -0.00132 -0.00156 ) - 10 O ( 0.00162 0.00314 -0.00171 ) - 11 O ( -0.00162 -0.00314 0.00171 ) - 12 O ( 0.00031 0.00822 -0.00128 ) - 13 O ( -0.00031 -0.00822 0.00128 ) - 14 O ( -0.00137 0.00877 -0.00123 ) - 15 O ( 0.00137 -0.00877 0.00123 ) - 16 O ( -0.00173 -0.00250 0.00215 ) - 17 O ( 0.00173 0.00250 -0.00215 ) - 18 O ( -0.00038 -0.00538 0.00328 ) - 19 O ( 0.00038 0.00538 -0.00328 ) - 20 H ( 0.00063 0.00049 0.00130 ) - 21 H ( -0.00063 -0.00049 -0.00130 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.233899E-01 - |F|/nion = 0.111380E-02 - max|Fatom|= 0.895555E-02 ( 0.461eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00413 -0.00521 0.00516 ) - ( -0.01043 0.00608 -0.01268 ) - ( 0.00747 -0.01125 0.00044 ) - =================================================== - |S| = 0.23665E-01 - pressure = 0.355E-02 au - = 0.104E+01 Mbar - = 0.104E+03 GPa - = 0.103E+07 atm - - - dE/da = 0.00392 - dE/db = 0.00608 - dE/dc = -0.00125 - dE/dalpha = 0.12457 - dE/dbeta = -0.05040 - dE/dgamma = 0.07468 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307184E+01 - main loop : 0.129484E+02 - epilogue : 0.357511E-01 - total : 0.160560E+02 - cputime/step: 0.235426E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.933301E-01 0.169691E-02 - dot products : 0.171249E+01 0.311362E-01 - geodesic : 0.152957E+01 0.278104E-01 - ffm_dgemm : 0.296719E+00 0.539489E-02 - fmf_dgemm : 0.116690E+01 0.212164E-01 - m_diagonalize : 0.285947E-01 0.519904E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194952E+00 0.354458E-02 - local pseudopotentials : 0.413728E-02 0.752232E-04 - non-local pseudopotentials : 0.221691E+01 0.403074E-01 - hartree potentials : 0.754499E-02 0.137182E-03 - ion-ion interaction : 0.183405E+01 0.333464E-01 - structure factors : 0.799508E-01 0.145365E-02 - phase factors : 0.619888E-04 0.112707E-05 - masking and packing : 0.303710E+00 0.552200E-02 - queue fft : 0.260760E+01 0.474108E-01 - queue fft (serial) : 0.140661E+01 0.255748E-01 - queue fft (message passing): 0.100632E+01 0.182967E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:43 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 110 -208.50727633 -2.0D-05 0.12457 0.03483 0.00003 0.00011 6415.8 - ok ok - - Forcing step in negative mode 1 eval=-1.4D+01 grad=-4.8D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.2D+00 grad= 3.4D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982862701906 48.00000000000000 1.7137298093672371E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.166 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.464 0.749 9.605 > - reciprocal: b1=< 0.936 0.000 0.143 > - b2=< -0.014 0.573 -0.047 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.714 b= 10.959 c= 9.745 - alpha= 85.592 beta= 98.530 gamma= 88.584 - omega= 706.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64201556 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084967986E+03 -0.26225E-04 0.21393E-02 - 20 -0.2084968452E+03 -0.46684E-06 0.12597E-05 - 30 -0.2084968464E+03 -0.20670E-07 0.35426E-07 - 40 -0.2084968464E+03 -0.69612E-09 0.80072E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084968464E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2436110302E+02 ( 0.50752E+00/electron) - hartree energy : 0.4595352062E+02 ( 0.95737E+00/electron) - exc-corr energy : -0.5252758224E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.2022927052E+03 ( -0.96330E+01/ion) - - kinetic (planewave) : 0.1475357319E+03 ( 0.30737E+01/electron) - V_local (planewave) : -0.1439047813E+03 ( -0.29980E+01/electron) - V_nl (planewave) : -0.3261030210E+01 ( -0.67938E-01/electron) - V_Coul (planewave) : 0.9190704125E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6791585854E+02 ( -0.14149E+01/electron) - Virial Coefficient : -0.8348799798E+00 - - orbital energies: - 0.7083036E+00 ( 19.274eV) - 0.6098081E+00 ( 16.594eV) - 0.5809427E+00 ( 15.808eV) - 0.5658830E+00 ( 15.399eV) - 0.5608467E+00 ( 15.262eV) - 0.5464968E+00 ( 14.871eV) - 0.5458211E+00 ( 14.853eV) - 0.5456316E+00 ( 14.848eV) - 0.5331779E+00 ( 14.509eV) - 0.5181748E+00 ( 14.100eV) - 0.5082583E+00 ( 13.831eV) - 0.4953706E+00 ( 13.480eV) - 0.4736324E+00 ( 12.888eV) - 0.4675546E+00 ( 12.723eV) - 0.4636952E+00 ( 12.618eV) - 0.4357586E+00 ( 11.858eV) - 0.4254424E+00 ( 11.577eV) - 0.4221953E+00 ( 11.489eV) - 0.4052544E+00 ( 11.028eV) - 0.3933298E+00 ( 10.703eV) - 0.3641451E+00 ( 9.909eV) - 0.3554210E+00 ( 9.672eV) - 0.3419109E+00 ( 9.304eV) - 0.3307705E+00 ( 9.001eV) - 0.3219508E+00 ( 8.761eV) - 0.3201252E+00 ( 8.711eV) - 0.3182525E+00 ( 8.660eV) - 0.3005818E+00 ( 8.179eV) - 0.2761384E+00 ( 7.514eV) - 0.2363507E+00 ( 6.431eV) - 0.2089315E+00 ( 5.685eV) - 0.2054994E+00 ( 5.592eV) - 0.1839046E+00 ( 5.004eV) - 0.1831328E+00 ( 4.983eV) - 0.1696225E+00 ( 4.616eV) - 0.1574988E+00 ( 4.286eV) - -0.5371751E-01 ( -1.462eV) - -0.8947924E-01 ( -2.435eV) - -0.1145152E+00 ( -3.116eV) - -0.1272887E+00 ( -3.464eV) - -0.1336591E+00 ( -3.637eV) - -0.1421975E+00 ( -3.869eV) - -0.1727828E+00 ( -4.702eV) - -0.2259632E+00 ( -6.149eV) - -0.2512244E+00 ( -6.836eV) - -0.2844743E+00 ( -7.741eV) - -0.3059806E+00 ( -8.326eV) - -0.3979805E+00 ( -10.830eV) - - Total PSPW energy : -0.2084968464E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309729E+01 - main loop : 0.125677E+02 - epilogue : 0.368700E-01 - total : 0.157019E+02 - cputime/step: 0.144456E+00 ( 87 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.106836E+00 0.122800E-02 - dot products : 0.225852E+01 0.259600E-01 - geodesic : 0.229724E+01 0.264051E-01 - ffm_dgemm : 0.475873E+00 0.546980E-02 - fmf_dgemm : 0.186018E+01 0.213813E-01 - m_diagonalize : 0.464132E-01 0.533485E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307933E+00 0.353946E-02 - local pseudopotentials : 0.626087E-03 0.719640E-05 - non-local pseudopotentials : 0.282867E+01 0.325134E-01 - hartree potentials : 0.120051E-01 0.137990E-03 - ion-ion interaction : 0.118247E+01 0.135916E-01 - structure factors : 0.909383E-01 0.104527E-02 - phase factors : 0.541210E-04 0.622081E-06 - masking and packing : 0.450733E+00 0.518084E-02 - queue fft : 0.407321E+01 0.468185E-01 - queue fft (serial) : 0.220922E+01 0.253933E-01 - queue fft (message passing): 0.155633E+01 0.178888E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:59 2011 <<< - Line search: - step= 1.00 grad=-1.5D-03 hess= 1.2D-02 energy= -208.496846 mode=bracket - new step= 0.06 predicted energy= -208.507323 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995135822451 48.00000000000001 4.8641775492797024E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.135 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.378 0.740 9.618 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.962 c= 9.745 - alpha= 85.644 beta= 98.042 gamma= 88.850 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64224183 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994883E+03 -0.23420E-04 0.18870E-02 - 20 -0.2084995301E+03 -0.39357E-06 0.11412E-05 - 30 -0.2084995311E+03 -0.17747E-07 0.29199E-07 - 40 -0.2084995312E+03 -0.93135E-09 0.68246E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995312E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420966709E+02 ( 0.50437E+00/electron) - hartree energy : 0.4590427804E+02 ( 0.95634E+00/electron) - exc-corr energy : -0.5249641203E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021838390E+03 ( -0.96278E+01/ion) - - kinetic (planewave) : 0.1473808368E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438741727E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3230222414E+01 ( -0.67296E-01/electron) - V_Coul (planewave) : 0.9180855609E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6787533077E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357339556E+00 - - orbital energies: - 0.7059339E+00 ( 19.210eV) - 0.6078585E+00 ( 16.541eV) - 0.5788196E+00 ( 15.751eV) - 0.5628422E+00 ( 15.316eV) - 0.5582487E+00 ( 15.191eV) - 0.5456940E+00 ( 14.849eV) - 0.5445704E+00 ( 14.819eV) - 0.5442499E+00 ( 14.810eV) - 0.5303398E+00 ( 14.431eV) - 0.5147683E+00 ( 14.008eV) - 0.5068858E+00 ( 13.793eV) - 0.4943713E+00 ( 13.453eV) - 0.4723520E+00 ( 12.853eV) - 0.4664225E+00 ( 12.692eV) - 0.4623901E+00 ( 12.582eV) - 0.4342387E+00 ( 11.816eV) - 0.4243459E+00 ( 11.547eV) - 0.4198928E+00 ( 11.426eV) - 0.4029839E+00 ( 10.966eV) - 0.3920467E+00 ( 10.668eV) - 0.3618734E+00 ( 9.847eV) - 0.3547934E+00 ( 9.654eV) - 0.3390572E+00 ( 9.226eV) - 0.3286333E+00 ( 8.943eV) - 0.3208101E+00 ( 8.730eV) - 0.3190645E+00 ( 8.682eV) - 0.3159629E+00 ( 8.598eV) - 0.2988193E+00 ( 8.131eV) - 0.2742765E+00 ( 7.464eV) - 0.2349256E+00 ( 6.393eV) - 0.2086463E+00 ( 5.678eV) - 0.2042084E+00 ( 5.557eV) - 0.1822136E+00 ( 4.958eV) - 0.1815906E+00 ( 4.941eV) - 0.1697870E+00 ( 4.620eV) - 0.1570267E+00 ( 4.273eV) - -0.5595112E-01 ( -1.523eV) - -0.9177391E-01 ( -2.497eV) - -0.1158089E+00 ( -3.151eV) - -0.1295505E+00 ( -3.525eV) - -0.1358934E+00 ( -3.698eV) - -0.1437208E+00 ( -3.911eV) - -0.1732800E+00 ( -4.715eV) - -0.2270344E+00 ( -6.178eV) - -0.2525802E+00 ( -6.873eV) - -0.2846867E+00 ( -7.747eV) - -0.3074643E+00 ( -8.367eV) - -0.3983659E+00 ( -10.840eV) - - Total PSPW energy : -0.2084995312E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308533E+01 - main loop : 0.127487E+02 - epilogue : 0.360360E-01 - total : 0.158701E+02 - cputime/step: 0.146537E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106902E+00 0.122876E-02 - dot products : 0.231987E+01 0.266652E-01 - geodesic : 0.231728E+01 0.266354E-01 - ffm_dgemm : 0.460762E+00 0.529611E-02 - fmf_dgemm : 0.184558E+01 0.212136E-01 - m_diagonalize : 0.454650E-01 0.522586E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307787E+00 0.353779E-02 - local pseudopotentials : 0.580072E-03 0.666750E-05 - non-local pseudopotentials : 0.296152E+01 0.340405E-01 - hartree potentials : 0.122261E-01 0.140530E-03 - ion-ion interaction : 0.118199E+01 0.135861E-01 - structure factors : 0.922952E-01 0.106086E-02 - phase factors : 0.588894E-04 0.676890E-06 - masking and packing : 0.439466E+00 0.505133E-02 - queue fft : 0.411273E+01 0.472728E-01 - queue fft (serial) : 0.222956E+01 0.256271E-01 - queue fft (message passing): 0.156842E+01 0.180278E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.017 gamma= 88.863 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009784E+03 -0.85029E-07 0.58264E-05 - 20 -0.2085009785E+03 -0.14215E-08 0.42299E-08 - 30 -0.2085009785E+03 -0.87172E-09 0.17919E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009785E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420207441E+02 ( 0.50421E+00/electron) - hartree energy : 0.4590313712E+02 ( 0.95632E+00/electron) - exc-corr energy : -0.5249521302E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021784824E+03 ( -0.96275E+01/ion) - - kinetic (planewave) : 0.1473782085E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438764821E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232146593E+01 ( -0.67336E-01/electron) - V_Coul (planewave) : 0.9180627424E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787377967E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357825444E+00 - - orbital energies: - 0.7058224E+00 ( 19.207eV) - 0.6077787E+00 ( 16.539eV) - 0.5787555E+00 ( 15.749eV) - 0.5627050E+00 ( 15.312eV) - 0.5581372E+00 ( 15.188eV) - 0.5456649E+00 ( 14.848eV) - 0.5445312E+00 ( 14.818eV) - 0.5441835E+00 ( 14.808eV) - 0.5300816E+00 ( 14.424eV) - 0.5146058E+00 ( 14.003eV) - 0.5068233E+00 ( 13.791eV) - 0.4943179E+00 ( 13.451eV) - 0.4722956E+00 ( 12.852eV) - 0.4663640E+00 ( 12.691eV) - 0.4623354E+00 ( 12.581eV) - 0.4341757E+00 ( 11.815eV) - 0.4242674E+00 ( 11.545eV) - 0.4197946E+00 ( 11.423eV) - 0.4028943E+00 ( 10.963eV) - 0.3919024E+00 ( 10.664eV) - 0.3617724E+00 ( 9.844eV) - 0.3547566E+00 ( 9.653eV) - 0.3389169E+00 ( 9.222eV) - 0.3285176E+00 ( 8.939eV) - 0.3207758E+00 ( 8.729eV) - 0.3190092E+00 ( 8.681eV) - 0.3158458E+00 ( 8.595eV) - 0.2987490E+00 ( 8.129eV) - 0.2740436E+00 ( 7.457eV) - 0.2348450E+00 ( 6.391eV) - 0.2086400E+00 ( 5.677eV) - 0.2041359E+00 ( 5.555eV) - 0.1821385E+00 ( 4.956eV) - 0.1814687E+00 ( 4.938eV) - 0.1697743E+00 ( 4.620eV) - 0.1570165E+00 ( 4.273eV) - -0.5604614E-01 ( -1.525eV) - -0.9188253E-01 ( -2.500eV) - -0.1158513E+00 ( -3.152eV) - -0.1296590E+00 ( -3.528eV) - -0.1359916E+00 ( -3.701eV) - -0.1437802E+00 ( -3.912eV) - -0.1732809E+00 ( -4.715eV) - -0.2270743E+00 ( -6.179eV) - -0.2526388E+00 ( -6.875eV) - -0.2846945E+00 ( -7.747eV) - -0.3075257E+00 ( -8.368eV) - -0.3983800E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009785E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307051E+01 - main loop : 0.795864E+01 - epilogue : 0.388689E-01 - total : 0.110680E+02 - cputime/step: 0.153051E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.658808E-01 0.126694E-02 - dot products : 0.138818E+01 0.266957E-01 - geodesic : 0.146947E+01 0.282591E-01 - ffm_dgemm : 0.274945E+00 0.528740E-02 - fmf_dgemm : 0.111209E+01 0.213863E-01 - m_diagonalize : 0.270464E-01 0.520124E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184201E+00 0.354233E-02 - local pseudopotentials : 0.576973E-03 0.110956E-04 - non-local pseudopotentials : 0.175422E+01 0.337349E-01 - hartree potentials : 0.684094E-02 0.131557E-03 - ion-ion interaction : 0.886781E+00 0.170535E-01 - structure factors : 0.614045E-01 0.118086E-02 - phase factors : 0.629425E-04 0.121043E-05 - masking and packing : 0.292774E+00 0.563028E-02 - queue fft : 0.252979E+01 0.486497E-01 - queue fft (serial) : 0.136507E+01 0.262513E-01 - queue fft (message passing): 0.980505E+00 0.188559E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.371 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.648 beta= 98.001 gamma= 88.872 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226172 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072526E+03 -0.16132E-06 0.13205E-04 - 20 -0.2085072529E+03 -0.38480E-08 0.68299E-08 - 30 -0.2085072529E+03 -0.74361E-09 0.15823E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072529E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419615898E+02 ( 0.50409E+00/electron) - hartree energy : 0.4590718386E+02 ( 0.95640E+00/electron) - exc-corr energy : -0.5249546590E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021749151E+03 ( -0.96274E+01/ion) - - kinetic (planewave) : 0.1473894787E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438933838E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240150643E+01 ( -0.67503E-01/electron) - V_Coul (planewave) : 0.9181436773E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787415299E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358352360E+00 - - orbital energies: - 0.7057627E+00 ( 19.205eV) - 0.6079155E+00 ( 16.542eV) - 0.5787737E+00 ( 15.749eV) - 0.5624126E+00 ( 15.304eV) - 0.5574742E+00 ( 15.170eV) - 0.5455397E+00 ( 14.845eV) - 0.5444124E+00 ( 14.814eV) - 0.5442073E+00 ( 14.809eV) - 0.5300918E+00 ( 14.425eV) - 0.5145539E+00 ( 14.002eV) - 0.5067771E+00 ( 13.790eV) - 0.4943347E+00 ( 13.452eV) - 0.4723431E+00 ( 12.853eV) - 0.4660142E+00 ( 12.681eV) - 0.4623798E+00 ( 12.582eV) - 0.4340530E+00 ( 11.811eV) - 0.4241882E+00 ( 11.543eV) - 0.4194240E+00 ( 11.413eV) - 0.4028526E+00 ( 10.962eV) - 0.3919282E+00 ( 10.665eV) - 0.3616347E+00 ( 9.841eV) - 0.3546228E+00 ( 9.650eV) - 0.3388690E+00 ( 9.221eV) - 0.3284345E+00 ( 8.937eV) - 0.3207477E+00 ( 8.728eV) - 0.3189784E+00 ( 8.680eV) - 0.3157499E+00 ( 8.592eV) - 0.2986826E+00 ( 8.128eV) - 0.2739090E+00 ( 7.454eV) - 0.2347908E+00 ( 6.389eV) - 0.2086599E+00 ( 5.678eV) - 0.2040861E+00 ( 5.554eV) - 0.1821665E+00 ( 4.957eV) - 0.1814636E+00 ( 4.938eV) - 0.1697522E+00 ( 4.619eV) - 0.1569160E+00 ( 4.270eV) - -0.5616579E-01 ( -1.528eV) - -0.9185710E-01 ( -2.500eV) - -0.1158379E+00 ( -3.152eV) - -0.1296661E+00 ( -3.528eV) - -0.1359983E+00 ( -3.701eV) - -0.1437619E+00 ( -3.912eV) - -0.1732275E+00 ( -4.714eV) - -0.2270382E+00 ( -6.178eV) - -0.2526433E+00 ( -6.875eV) - -0.2846321E+00 ( -7.745eV) - -0.3076286E+00 ( -8.371eV) - -0.3983662E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072529E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308229E+01 - main loop : 0.877621E+01 - epilogue : 0.361371E-01 - total : 0.118946E+02 - cputime/step: 0.151314E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.700843E-01 0.120835E-02 - dot products : 0.166437E+01 0.286960E-01 - geodesic : 0.164229E+01 0.283153E-01 - ffm_dgemm : 0.297624E+00 0.513145E-02 - fmf_dgemm : 0.119761E+01 0.206484E-01 - m_diagonalize : 0.289934E-01 0.499886E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.204949E+00 0.353361E-02 - local pseudopotentials : 0.580072E-03 0.100012E-04 - non-local pseudopotentials : 0.208780E+01 0.359965E-01 - hartree potentials : 0.835896E-02 0.144120E-03 - ion-ion interaction : 0.886548E+00 0.152853E-01 - structure factors : 0.687923E-01 0.118607E-02 - phase factors : 0.569820E-04 0.982449E-06 - masking and packing : 0.277139E+00 0.477826E-02 - queue fft : 0.266048E+01 0.458703E-01 - queue fft (serial) : 0.146221E+01 0.252105E-01 - queue fft (message passing): 0.990092E+00 0.170705E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:38 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995529756762 48.00000000000000 4.4702432383303403E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.017 gamma= 88.863 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009784E+03 -0.13891E-06 0.12796E-04 - 20 -0.2085009787E+03 -0.31166E-08 0.57072E-08 - 30 -0.2085009787E+03 -0.77640E-09 0.10067E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009787E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420205548E+02 ( 0.50421E+00/electron) - hartree energy : 0.4590292446E+02 ( 0.95631E+00/electron) - exc-corr energy : -0.5249520701E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021786736E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473782170E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438760223E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232217207E+01 ( -0.67338E-01/electron) - V_Coul (planewave) : 0.9180584892E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787377094E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357826823E+00 - - orbital energies: - 0.7058256E+00 ( 19.207eV) - 0.6077780E+00 ( 16.539eV) - 0.5787548E+00 ( 15.749eV) - 0.5627045E+00 ( 15.312eV) - 0.5581371E+00 ( 15.188eV) - 0.5456633E+00 ( 14.848eV) - 0.5445298E+00 ( 14.818eV) - 0.5441831E+00 ( 14.808eV) - 0.5300810E+00 ( 14.424eV) - 0.5146065E+00 ( 14.003eV) - 0.5068244E+00 ( 13.792eV) - 0.4943189E+00 ( 13.451eV) - 0.4722951E+00 ( 12.852eV) - 0.4663650E+00 ( 12.691eV) - 0.4623353E+00 ( 12.581eV) - 0.4341746E+00 ( 11.815eV) - 0.4242669E+00 ( 11.545eV) - 0.4197944E+00 ( 11.423eV) - 0.4028933E+00 ( 10.963eV) - 0.3919006E+00 ( 10.664eV) - 0.3617722E+00 ( 9.844eV) - 0.3547583E+00 ( 9.654eV) - 0.3389179E+00 ( 9.222eV) - 0.3285176E+00 ( 8.939eV) - 0.3207754E+00 ( 8.729eV) - 0.3190104E+00 ( 8.681eV) - 0.3158451E+00 ( 8.595eV) - 0.2987485E+00 ( 8.129eV) - 0.2740438E+00 ( 7.457eV) - 0.2348453E+00 ( 6.391eV) - 0.2086398E+00 ( 5.677eV) - 0.2041349E+00 ( 5.555eV) - 0.1821379E+00 ( 4.956eV) - 0.1814685E+00 ( 4.938eV) - 0.1697733E+00 ( 4.620eV) - 0.1570156E+00 ( 4.273eV) - -0.5604667E-01 ( -1.525eV) - -0.9188466E-01 ( -2.500eV) - -0.1158511E+00 ( -3.152eV) - -0.1296583E+00 ( -3.528eV) - -0.1359919E+00 ( -3.701eV) - -0.1437806E+00 ( -3.913eV) - -0.1732796E+00 ( -4.715eV) - -0.2270741E+00 ( -6.179eV) - -0.2526391E+00 ( -6.875eV) - -0.2846942E+00 ( -7.747eV) - -0.3075283E+00 ( -8.368eV) - -0.3983807E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009787E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308507E+01 - main loop : 0.816768E+01 - epilogue : 0.360970E-01 - total : 0.112888E+02 - cputime/step: 0.151253E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.675411E-01 0.125076E-02 - dot products : 0.141739E+01 0.262479E-01 - geodesic : 0.142571E+01 0.264021E-01 - ffm_dgemm : 0.295557E+00 0.547329E-02 - fmf_dgemm : 0.119408E+01 0.221126E-01 - m_diagonalize : 0.287249E-01 0.531943E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191212E+00 0.354096E-02 - local pseudopotentials : 0.616074E-03 0.114088E-04 - non-local pseudopotentials : 0.188062E+01 0.348264E-01 - hartree potentials : 0.738025E-02 0.136671E-03 - ion-ion interaction : 0.886949E+00 0.164250E-01 - structure factors : 0.637941E-01 0.118137E-02 - phase factors : 0.588894E-04 0.109054E-05 - masking and packing : 0.287298E+00 0.532034E-02 - queue fft : 0.257430E+01 0.476721E-01 - queue fft (serial) : 0.139931E+01 0.259131E-01 - queue fft (message passing): 0.983273E+00 0.182088E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:49 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.017 gamma= 88.863 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009789E+03 -0.16952E-09 0.28791E-07 - 20 -0.2085009789E+03 -0.11292E-09 0.78423E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009789E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420210198E+02 ( 0.50421E+00/electron) - hartree energy : 0.4590258351E+02 ( 0.95630E+00/electron) - exc-corr energy : -0.5249519514E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021790559E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473781332E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438752647E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232179917E+01 ( -0.67337E-01/electron) - V_Coul (planewave) : 0.9180516702E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787375361E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357822734E+00 - - orbital energies: - 0.7058253E+00 ( 19.207eV) - 0.6077771E+00 ( 16.539eV) - 0.5787538E+00 ( 15.749eV) - 0.5627031E+00 ( 15.312eV) - 0.5581363E+00 ( 15.188eV) - 0.5456599E+00 ( 14.848eV) - 0.5445281E+00 ( 14.817eV) - 0.5441827E+00 ( 14.808eV) - 0.5300811E+00 ( 14.424eV) - 0.5146084E+00 ( 14.003eV) - 0.5068276E+00 ( 13.792eV) - 0.4943215E+00 ( 13.451eV) - 0.4722958E+00 ( 12.852eV) - 0.4663688E+00 ( 12.691eV) - 0.4623357E+00 ( 12.581eV) - 0.4341737E+00 ( 11.815eV) - 0.4242677E+00 ( 11.545eV) - 0.4197945E+00 ( 11.423eV) - 0.4028910E+00 ( 10.963eV) - 0.3918982E+00 ( 10.664eV) - 0.3617728E+00 ( 9.844eV) - 0.3547624E+00 ( 9.654eV) - 0.3389206E+00 ( 9.223eV) - 0.3285182E+00 ( 8.940eV) - 0.3207759E+00 ( 8.729eV) - 0.3190127E+00 ( 8.681eV) - 0.3158449E+00 ( 8.595eV) - 0.2987485E+00 ( 8.129eV) - 0.2740452E+00 ( 7.457eV) - 0.2348461E+00 ( 6.391eV) - 0.2086412E+00 ( 5.677eV) - 0.2041358E+00 ( 5.555eV) - 0.1821376E+00 ( 4.956eV) - 0.1814701E+00 ( 4.938eV) - 0.1697739E+00 ( 4.620eV) - 0.1570166E+00 ( 4.273eV) - -0.5604576E-01 ( -1.525eV) - -0.9188953E-01 ( -2.500eV) - -0.1158492E+00 ( -3.152eV) - -0.1296569E+00 ( -3.528eV) - -0.1359904E+00 ( -3.701eV) - -0.1437813E+00 ( -3.913eV) - -0.1732751E+00 ( -4.715eV) - -0.2270722E+00 ( -6.179eV) - -0.2526387E+00 ( -6.875eV) - -0.2846911E+00 ( -7.747eV) - -0.3075318E+00 ( -8.368eV) - -0.3983797E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009789E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.219840E+00 - main loop : 0.441023E+01 - epilogue : 0.362799E-01 - total : 0.466635E+01 - cputime/step: 0.157508E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.352573E-01 0.125919E-02 - dot products : 0.768145E+00 0.274337E-01 - geodesic : 0.689591E+00 0.246282E-01 - ffm_dgemm : 0.133719E+00 0.477569E-02 - fmf_dgemm : 0.548677E+00 0.195956E-01 - m_diagonalize : 0.134039E-01 0.478710E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.991416E-01 0.354077E-02 - local pseudopotentials : 0.553131E-03 0.197547E-04 - non-local pseudopotentials : 0.107868E+01 0.385244E-01 - hartree potentials : 0.385380E-02 0.137636E-03 - ion-ion interaction : 0.591422E+00 0.211222E-01 - structure factors : 0.406299E-01 0.145107E-02 - phase factors : 0.669956E-04 0.239270E-05 - masking and packing : 0.143948E+00 0.514101E-02 - queue fft : 0.129913E+01 0.463974E-01 - queue fft (serial) : 0.712650E+00 0.254518E-01 - queue fft (message passing): 0.485255E+00 0.173305E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:54 2011 <<< -warning: line search wanted E= -208.507323 found E= -208.499531 Giving up search, set alpha= 0.01 - - -------- - Step 111 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97151202 5.51786649 3.05546044 - 2 Si 14.0000 4.37641848 6.31761471 6.56355432 - 3 Si 14.0000 1.97652977 10.00299027 3.33455365 - 4 Si 14.0000 3.37140074 1.83249093 6.28446111 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22827392 9.16101052 8.72804114 - 7 Mg 12.0000 4.11965658 2.67447067 0.89097362 - 8 O 8.0000 0.11067271 8.30839477 1.63705711 - 9 O 8.0000 5.23725779 3.52708642 7.98195765 - 10 O 8.0000 3.49041063 7.26633105 3.45038928 - 11 O 8.0000 1.85751987 4.56915015 6.16862548 - 12 O 8.0000 0.58094307 5.83711558 9.57144434 - 13 O 8.0000 4.76698743 5.99836562 0.04757042 - 14 O 8.0000 1.26830177 2.12580349 2.33560513 - 15 O 8.0000 4.07962874 9.70967771 7.28340963 - 16 O 8.0000 4.59974165 11.33018373 3.57782723 - 17 O 8.0000 0.74818886 0.50529746 6.04118753 - 18 O 8.0000 0.13090372 7.73270195 5.60414556 - 19 O 8.0000 5.21702678 4.10277925 4.01486920 - 20 H 1.0000 5.56352899 9.29059427 4.85919821 - 21 H 1.0000 -0.21559849 2.54488693 4.75981655 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.013 gamma= 88.865 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.647 beta= 98.013 gamma= 88.865 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225574 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009669E+03 -0.15415E-08 0.15445E-06 - 20 -0.2085009669E+03 -0.97663E-09 0.64286E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009669E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420082486E+02 ( 0.50418E+00/electron) - hartree energy : 0.4590269012E+02 ( 0.95631E+00/electron) - exc-corr energy : -0.5249495457E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021775903E+03 ( -0.96275E+01/ion) - - kinetic (planewave) : 0.1473769060E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438761254E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3231892672E+01 ( -0.67331E-01/electron) - V_Coul (planewave) : 0.9180538024E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787344331E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357895716E+00 - - orbital energies: - 0.7058039E+00 ( 19.206eV) - 0.6077635E+00 ( 16.538eV) - 0.5787401E+00 ( 15.748eV) - 0.5626806E+00 ( 15.311eV) - 0.5581173E+00 ( 15.187eV) - 0.5456567E+00 ( 14.848eV) - 0.5445216E+00 ( 14.817eV) - 0.5441697E+00 ( 14.808eV) - 0.5300586E+00 ( 14.424eV) - 0.5145791E+00 ( 14.003eV) - 0.5068132E+00 ( 13.791eV) - 0.4943081E+00 ( 13.451eV) - 0.4722853E+00 ( 12.852eV) - 0.4663534E+00 ( 12.690eV) - 0.4623240E+00 ( 12.581eV) - 0.4341635E+00 ( 11.814eV) - 0.4242587E+00 ( 11.545eV) - 0.4197758E+00 ( 11.423eV) - 0.4028777E+00 ( 10.963eV) - 0.3918911E+00 ( 10.664eV) - 0.3617550E+00 ( 9.844eV) - 0.3547525E+00 ( 9.653eV) - 0.3388936E+00 ( 9.222eV) - 0.3284994E+00 ( 8.939eV) - 0.3207677E+00 ( 8.729eV) - 0.3189998E+00 ( 8.680eV) - 0.3158255E+00 ( 8.594eV) - 0.2987346E+00 ( 8.129eV) - 0.2740290E+00 ( 7.457eV) - 0.2348330E+00 ( 6.390eV) - 0.2086376E+00 ( 5.677eV) - 0.2041253E+00 ( 5.555eV) - 0.1821302E+00 ( 4.956eV) - 0.1814498E+00 ( 4.938eV) - 0.1697754E+00 ( 4.620eV) - 0.1570119E+00 ( 4.273eV) - -0.5606575E-01 ( -1.526eV) - -0.9190178E-01 ( -2.501eV) - -0.1158616E+00 ( -3.153eV) - -0.1296788E+00 ( -3.529eV) - -0.1360102E+00 ( -3.701eV) - -0.1437927E+00 ( -3.913eV) - -0.1732851E+00 ( -4.715eV) - -0.2270833E+00 ( -6.179eV) - -0.2526505E+00 ( -6.875eV) - -0.2846968E+00 ( -7.747eV) - -0.3075389E+00 ( -8.369eV) - -0.3983839E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009669E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00284 -0.00114 0.00063 ) - 2 Si ( 0.00284 0.00114 -0.00063 ) - 3 Si ( 0.00208 -0.00238 -0.00066 ) - 4 Si ( -0.00208 0.00238 0.00066 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00073 -0.00339 -0.00364 ) - 7 Mg ( 0.00073 0.00339 0.00364 ) - 8 O ( -0.00010 0.00030 0.00446 ) - 9 O ( 0.00010 -0.00030 -0.00446 ) - 10 O ( 0.00174 -0.00016 0.00728 ) - 11 O ( -0.00174 0.00016 -0.00728 ) - 12 O ( 0.00031 0.01104 -0.00793 ) - 13 O ( -0.00031 -0.01104 0.00793 ) - 14 O ( -0.00135 0.00897 -0.00228 ) - 15 O ( 0.00135 -0.00897 0.00228 ) - 16 O ( -0.00173 0.00078 -0.00608 ) - 17 O ( 0.00173 -0.00078 0.00608 ) - 18 O ( -0.00043 -0.00727 0.00792 ) - 19 O ( 0.00043 0.00727 -0.00792 ) - 20 H ( 0.00060 0.00091 0.00025 ) - 21 H ( -0.00060 -0.00091 -0.00025 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.332121E-01 - |F|/nion = 0.158153E-02 - max|Fatom|= 0.135970E-01 ( 0.699eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00347 -0.00512 0.00509 ) - ( -0.01047 0.00597 -0.01345 ) - ( 0.00767 -0.01202 0.00185 ) - =================================================== - |S| = 0.24442E-01 - pressure = 0.376E-02 au - = 0.111E+01 Mbar - = 0.111E+03 GPa - = 0.109E+07 atm - - - dE/da = 0.00326 - dE/db = 0.00597 - dE/dc = 0.00009 - dE/dalpha = 0.13315 - dE/dbeta = -0.05171 - dE/dgamma = 0.07497 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308139E+01 - main loop : 0.898773E+01 - epilogue : 0.364389E-01 - total : 0.121056E+02 - cputime/step: 0.320991E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.625994E-01 0.223569E-02 - dot products : 0.914424E+00 0.326580E-01 - geodesic : 0.694337E+00 0.247978E-01 - ffm_dgemm : 0.141248E+00 0.504456E-02 - fmf_dgemm : 0.560293E+00 0.200105E-01 - m_diagonalize : 0.143299E-01 0.511783E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993004E-01 0.354644E-02 - local pseudopotentials : 0.460911E-02 0.164611E-03 - non-local pseudopotentials : 0.125751E+01 0.449111E-01 - hartree potentials : 0.354624E-02 0.126651E-03 - ion-ion interaction : 0.153666E+01 0.548807E-01 - structure factors : 0.543637E-01 0.194156E-02 - phase factors : 0.629425E-04 0.224795E-05 - masking and packing : 0.185140E+00 0.661216E-02 - queue fft : 0.138120E+01 0.493287E-01 - queue fft (serial) : 0.741996E+00 0.264999E-01 - queue fft (message passing): 0.541078E+00 0.193242E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:06 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 111 -208.50096685 6.3D-03 0.13315 0.04443 0.00001 0.00007 6498.4 - ok ok - - Forcing step in negative mode 1 eval=-2.9D+05 grad=-2.2D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-2.8D+02 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-3.7D+00 grad= 7.7D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996546791266 47.99999999999999 3.4532087340721773E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.388 0.750 9.616 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.583 beta= 98.098 gamma= 88.840 - omega= 708.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64218046 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085001188E+03 -0.26058E-04 0.60572E-02 - 20 -0.2085001662E+03 -0.43478E-06 0.20250E-05 - 30 -0.2085001672E+03 -0.13746E-07 0.54640E-07 - 40 -0.2085001673E+03 -0.83234E-09 0.63101E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085001673E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2424587383E+02 ( 0.50512E+00/electron) - hartree energy : 0.4590768941E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5250095781E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022184066E+03 ( -0.96294E+01/ion) - - kinetic (planewave) : 0.1474056783E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1438619639E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3232206770E+01 ( -0.67338E-01/electron) - V_Coul (planewave) : 0.9181537881E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6788101268E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355160120E+00 - - orbital energies: - 0.7066368E+00 ( 19.229eV) - 0.6097993E+00 ( 16.594eV) - 0.5788620E+00 ( 15.752eV) - 0.5630133E+00 ( 15.320eV) - 0.5576025E+00 ( 15.173eV) - 0.5453319E+00 ( 14.839eV) - 0.5447757E+00 ( 14.824eV) - 0.5447131E+00 ( 14.823eV) - 0.5317623E+00 ( 14.470eV) - 0.5147847E+00 ( 14.008eV) - 0.5077634E+00 ( 13.817eV) - 0.4954949E+00 ( 13.483eV) - 0.4729461E+00 ( 12.870eV) - 0.4659623E+00 ( 12.680eV) - 0.4634089E+00 ( 12.610eV) - 0.4337267E+00 ( 11.802eV) - 0.4254360E+00 ( 11.577eV) - 0.4200928E+00 ( 11.431eV) - 0.4032748E+00 ( 10.974eV) - 0.3919006E+00 ( 10.664eV) - 0.3623096E+00 ( 9.859eV) - 0.3541057E+00 ( 9.636eV) - 0.3400400E+00 ( 9.253eV) - 0.3287520E+00 ( 8.946eV) - 0.3215531E+00 ( 8.750eV) - 0.3188781E+00 ( 8.677eV) - 0.3169339E+00 ( 8.624eV) - 0.2992623E+00 ( 8.143eV) - 0.2746170E+00 ( 7.473eV) - 0.2348110E+00 ( 6.390eV) - 0.2089121E+00 ( 5.685eV) - 0.2043009E+00 ( 5.559eV) - 0.1834753E+00 ( 4.993eV) - 0.1819648E+00 ( 4.952eV) - 0.1698109E+00 ( 4.621eV) - 0.1566536E+00 ( 4.263eV) - -0.5448298E-01 ( -1.483eV) - -0.9109254E-01 ( -2.479eV) - -0.1153123E+00 ( -3.138eV) - -0.1283588E+00 ( -3.493eV) - -0.1356536E+00 ( -3.691eV) - -0.1437090E+00 ( -3.911eV) - -0.1733845E+00 ( -4.718eV) - -0.2270101E+00 ( -6.177eV) - -0.2526227E+00 ( -6.874eV) - -0.2837898E+00 ( -7.722eV) - -0.3070737E+00 ( -8.356eV) - -0.3982416E+00 ( -10.837eV) - - Total PSPW energy : -0.2085001673E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308734E+01 - main loop : 0.127020E+02 - epilogue : 0.362749E-01 - total : 0.158257E+02 - cputime/step: 0.147698E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.105489E+00 0.122662E-02 - dot products : 0.234069E+01 0.272173E-01 - geodesic : 0.232175E+01 0.269971E-01 - ffm_dgemm : 0.460495E+00 0.535460E-02 - fmf_dgemm : 0.183295E+01 0.213133E-01 - m_diagonalize : 0.447054E-01 0.519830E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304271E+00 0.353803E-02 - local pseudopotentials : 0.541925E-03 0.630146E-05 - non-local pseudopotentials : 0.298689E+01 0.347313E-01 - hartree potentials : 0.120003E-01 0.139539E-03 - ion-ion interaction : 0.118244E+01 0.137492E-01 - structure factors : 0.928421E-01 0.107956E-02 - phase factors : 0.569820E-04 0.662582E-06 - masking and packing : 0.434278E+00 0.504974E-02 - queue fft : 0.405406E+01 0.471402E-01 - queue fft (serial) : 0.220057E+01 0.255881E-01 - queue fft (message passing): 0.154413E+01 0.179550E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:22 2011 <<< - Line search: - step= 0.50 grad=-2.9D-03 hess= 8.9D-03 energy= -208.500167 mode=bracket - new step= 0.16 predicted energy= -208.501196 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.134 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.378 0.743 9.618 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.962 c= 9.745 - alpha= 85.627 beta= 98.041 gamma= 88.857 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64223147 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084998062E+03 -0.12008E-04 0.27937E-02 - 20 -0.2084998281E+03 -0.20194E-06 0.92384E-06 - 30 -0.2084998286E+03 -0.63298E-08 0.26410E-07 - 40 -0.2084998286E+03 -0.80445E-09 0.26178E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084998286E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2421541858E+02 ( 0.50449E+00/electron) - hartree energy : 0.4590294488E+02 ( 0.95631E+00/electron) - exc-corr energy : -0.5249663321E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021912152E+03 ( -0.96282E+01/ion) - - kinetic (planewave) : 0.1473824228E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438677770E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3229570799E+01 ( -0.67283E-01/electron) - V_Coul (planewave) : 0.9180588976E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787554616E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8356966989E+00 - - orbital energies: - 0.7060643E+00 ( 19.213eV) - 0.6084063E+00 ( 16.556eV) - 0.5787580E+00 ( 15.749eV) - 0.5627783E+00 ( 15.314eV) - 0.5579380E+00 ( 15.182eV) - 0.5454922E+00 ( 14.844eV) - 0.5445886E+00 ( 14.819eV) - 0.5443828E+00 ( 14.814eV) - 0.5306803E+00 ( 14.441eV) - 0.5146475E+00 ( 14.004eV) - 0.5071184E+00 ( 13.800eV) - 0.4946854E+00 ( 13.461eV) - 0.4724761E+00 ( 12.857eV) - 0.4662229E+00 ( 12.687eV) - 0.4626802E+00 ( 12.590eV) - 0.4340147E+00 ( 11.810eV) - 0.4246506E+00 ( 11.555eV) - 0.4198765E+00 ( 11.426eV) - 0.4029926E+00 ( 10.966eV) - 0.3919488E+00 ( 10.666eV) - 0.3619299E+00 ( 9.849eV) - 0.3545510E+00 ( 9.648eV) - 0.3392617E+00 ( 9.232eV) - 0.3285768E+00 ( 8.941eV) - 0.3210121E+00 ( 8.735eV) - 0.3189701E+00 ( 8.680eV) - 0.3161801E+00 ( 8.604eV) - 0.2988961E+00 ( 8.133eV) - 0.2743192E+00 ( 7.465eV) - 0.2348330E+00 ( 6.390eV) - 0.2087200E+00 ( 5.680eV) - 0.2041889E+00 ( 5.556eV) - 0.1825862E+00 ( 4.968eV) - 0.1816263E+00 ( 4.942eV) - 0.1698006E+00 ( 4.621eV) - 0.1568887E+00 ( 4.269eV) - -0.5556818E-01 ( -1.512eV) - -0.9164771E-01 ( -2.494eV) - -0.1157123E+00 ( -3.149eV) - -0.1292480E+00 ( -3.517eV) - -0.1359048E+00 ( -3.698eV) - -0.1437716E+00 ( -3.912eV) - -0.1733285E+00 ( -4.717eV) - -0.2270654E+00 ( -6.179eV) - -0.2526459E+00 ( -6.875eV) - -0.2844051E+00 ( -7.739eV) - -0.3073992E+00 ( -8.365eV) - -0.3983374E+00 ( -10.839eV) - - Total PSPW energy : -0.2084998286E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307352E+01 - main loop : 0.122978E+02 - epilogue : 0.384750E-01 - total : 0.154098E+02 - cputime/step: 0.149973E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100662E+00 0.122759E-02 - dot products : 0.228993E+01 0.279260E-01 - geodesic : 0.235375E+01 0.287042E-01 - ffm_dgemm : 0.436867E+00 0.532764E-02 - fmf_dgemm : 0.174129E+01 0.212352E-01 - m_diagonalize : 0.427580E-01 0.521439E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290472E+00 0.354234E-02 - local pseudopotentials : 0.545025E-03 0.664664E-05 - non-local pseudopotentials : 0.283845E+01 0.346152E-01 - hartree potentials : 0.114634E-01 0.139798E-03 - ion-ion interaction : 0.118299E+01 0.144266E-01 - structure factors : 0.902193E-01 0.110023E-02 - phase factors : 0.650883E-04 0.793759E-06 - masking and packing : 0.412460E+00 0.503000E-02 - queue fft : 0.386608E+01 0.471473E-01 - queue fft (serial) : 0.209557E+01 0.255558E-01 - queue fft (message passing): 0.147457E+01 0.179825E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.375 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.020 gamma= 88.863 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64224966 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084995536E+03 -0.15087E-05 0.35017E-03 - 20 -0.2084995563E+03 -0.25970E-07 0.11765E-06 - 30 -0.2084995564E+03 -0.81967E-09 0.36371E-08 - 40 -0.2084995564E+03 -0.57577E-09 0.33057E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995564E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420465171E+02 ( 0.50426E+00/electron) - hartree energy : 0.4590167363E+02 ( 0.95628E+00/electron) - exc-corr energy : -0.5249511309E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021810440E+03 ( -0.96277E+01/ion) - - kinetic (planewave) : 0.1473742831E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438708325E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3228523484E+01 ( -0.67261E-01/electron) - V_Coul (planewave) : 0.9180334727E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787362260E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357606823E+00 - - orbital energies: - 0.7058624E+00 ( 19.208eV) - 0.6079166E+00 ( 16.542eV) - 0.5787231E+00 ( 15.748eV) - 0.5626979E+00 ( 15.312eV) - 0.5580654E+00 ( 15.186eV) - 0.5455990E+00 ( 14.847eV) - 0.5445255E+00 ( 14.817eV) - 0.5442141E+00 ( 14.809eV) - 0.5303041E+00 ( 14.430eV) - 0.5145984E+00 ( 14.003eV) - 0.5068914E+00 ( 13.793eV) - 0.4943991E+00 ( 13.453eV) - 0.4723287E+00 ( 12.853eV) - 0.4663183E+00 ( 12.689eV) - 0.4624052E+00 ( 12.583eV) - 0.4341202E+00 ( 11.813eV) - 0.4243778E+00 ( 11.548eV) - 0.4197919E+00 ( 11.423eV) - 0.4028987E+00 ( 10.964eV) - 0.3919647E+00 ( 10.666eV) - 0.3617966E+00 ( 9.845eV) - 0.3547109E+00 ( 9.652eV) - 0.3389867E+00 ( 9.224eV) - 0.3285230E+00 ( 8.940eV) - 0.3208196E+00 ( 8.730eV) - 0.3189927E+00 ( 8.680eV) - 0.3159121E+00 ( 8.596eV) - 0.2987646E+00 ( 8.130eV) - 0.2742124E+00 ( 7.462eV) - 0.2348407E+00 ( 6.390eV) - 0.2086538E+00 ( 5.678eV) - 0.2041502E+00 ( 5.555eV) - 0.1822658E+00 ( 4.960eV) - 0.1815033E+00 ( 4.939eV) - 0.1697987E+00 ( 4.620eV) - 0.1569707E+00 ( 4.271eV) - -0.5595620E-01 ( -1.523eV) - -0.9184350E-01 ( -2.499eV) - -0.1158394E+00 ( -3.152eV) - -0.1295768E+00 ( -3.526eV) - -0.1359925E+00 ( -3.701eV) - -0.1437980E+00 ( -3.913eV) - -0.1733123E+00 ( -4.716eV) - -0.2270871E+00 ( -6.179eV) - -0.2526557E+00 ( -6.875eV) - -0.2846252E+00 ( -7.745eV) - -0.3075156E+00 ( -8.368eV) - -0.3983760E+00 ( -10.840eV) - - Total PSPW energy : -0.2084995564E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309687E+01 - main loop : 0.109366E+02 - epilogue : 0.360520E-01 - total : 0.140695E+02 - cputime/step: 0.151898E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.891221E-01 0.123781E-02 - dot products : 0.200753E+01 0.278823E-01 - geodesic : 0.200799E+01 0.278887E-01 - ffm_dgemm : 0.376698E+00 0.523191E-02 - fmf_dgemm : 0.150075E+01 0.208438E-01 - m_diagonalize : 0.365655E-01 0.507855E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254748E+00 0.353816E-02 - local pseudopotentials : 0.619173E-03 0.859963E-05 - non-local pseudopotentials : 0.254435E+01 0.353381E-01 - hartree potentials : 0.100784E-01 0.139978E-03 - ion-ion interaction : 0.118217E+01 0.164190E-01 - structure factors : 0.861704E-01 0.119681E-02 - phase factors : 0.548363E-04 0.761615E-06 - masking and packing : 0.363088E+00 0.504289E-02 - queue fft : 0.338676E+01 0.470383E-01 - queue fft (serial) : 0.183865E+01 0.255369E-01 - queue fft (message passing): 0.128852E+01 0.178960E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.006 gamma= 88.867 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226182 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072464E+03 -0.11660E-05 0.17834E-03 - 20 -0.2085072485E+03 -0.19179E-07 0.87517E-07 - 30 -0.2085072485E+03 -0.55178E-09 0.23222E-08 - 40 -0.2085072485E+03 -0.38598E-09 0.23698E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072485E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419623222E+02 ( 0.50409E+00/electron) - hartree energy : 0.4590816571E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5249574765E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021741052E+03 ( -0.96273E+01/ion) - - kinetic (planewave) : 0.1473909183E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438957151E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240764691E+01 ( -0.67516E-01/electron) - V_Coul (planewave) : 0.9181633142E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787453777E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8358363426E+00 - - orbital energies: - 0.7057551E+00 ( 19.205eV) - 0.6077995E+00 ( 16.539eV) - 0.5788094E+00 ( 15.750eV) - 0.5624559E+00 ( 15.305eV) - 0.5575678E+00 ( 15.172eV) - 0.5455992E+00 ( 14.847eV) - 0.5444194E+00 ( 14.815eV) - 0.5441927E+00 ( 14.808eV) - 0.5300376E+00 ( 14.423eV) - 0.5146184E+00 ( 14.004eV) - 0.5067318E+00 ( 13.789eV) - 0.4942688E+00 ( 13.450eV) - 0.4723288E+00 ( 12.853eV) - 0.4660751E+00 ( 12.683eV) - 0.4623196E+00 ( 12.580eV) - 0.4341233E+00 ( 11.813eV) - 0.4241224E+00 ( 11.541eV) - 0.4194476E+00 ( 11.414eV) - 0.4028722E+00 ( 10.963eV) - 0.3919660E+00 ( 10.666eV) - 0.3616418E+00 ( 9.841eV) - 0.3546865E+00 ( 9.652eV) - 0.3388473E+00 ( 9.221eV) - 0.3284724E+00 ( 8.938eV) - 0.3207068E+00 ( 8.727eV) - 0.3190114E+00 ( 8.681eV) - 0.3157193E+00 ( 8.591eV) - 0.2986804E+00 ( 8.128eV) - 0.2739135E+00 ( 7.454eV) - 0.2348292E+00 ( 6.390eV) - 0.2086447E+00 ( 5.678eV) - 0.2041037E+00 ( 5.554eV) - 0.1820837E+00 ( 4.955eV) - 0.1814778E+00 ( 4.938eV) - 0.1697468E+00 ( 4.619eV) - 0.1569549E+00 ( 4.271eV) - -0.5623833E-01 ( -1.530eV) - -0.9186362E-01 ( -2.500eV) - -0.1158468E+00 ( -3.152eV) - -0.1297184E+00 ( -3.530eV) - -0.1359717E+00 ( -3.700eV) - -0.1437339E+00 ( -3.911eV) - -0.1732109E+00 ( -4.713eV) - -0.2270194E+00 ( -6.178eV) - -0.2526125E+00 ( -6.874eV) - -0.2847001E+00 ( -7.747eV) - -0.3076295E+00 ( -8.371eV) - -0.3983695E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072485E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307489E+01 - main loop : 0.109233E+02 - epilogue : 0.369239E-01 - total : 0.140352E+02 - cputime/step: 0.151713E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.883677E-01 0.122733E-02 - dot products : 0.199669E+01 0.277318E-01 - geodesic : 0.205503E+01 0.285420E-01 - ffm_dgemm : 0.378651E+00 0.525904E-02 - fmf_dgemm : 0.151250E+01 0.210069E-01 - m_diagonalize : 0.365145E-01 0.507146E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254696E+00 0.353745E-02 - local pseudopotentials : 0.545025E-03 0.756979E-05 - non-local pseudopotentials : 0.248008E+01 0.344455E-01 - hartree potentials : 0.995469E-02 0.138260E-03 - ion-ion interaction : 0.118216E+01 0.164189E-01 - structure factors : 0.858455E-01 0.119230E-02 - phase factors : 0.600815E-04 0.834465E-06 - masking and packing : 0.368274E+00 0.511492E-02 - queue fft : 0.339143E+01 0.471032E-01 - queue fft (serial) : 0.183726E+01 0.255175E-01 - queue fft (message passing): 0.129748E+01 0.180205E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.132 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.370 0.737 9.620 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.662 beta= 97.993 gamma= 88.871 - omega= 708.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64227401 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085071438E+03 -0.67611E-06 0.15584E-03 - 20 -0.2085071450E+03 -0.11988E-07 0.53586E-07 - 30 -0.2085071450E+03 -0.35013E-09 0.17626E-08 - 40 -0.2085071450E+03 -0.24140E-09 0.15946E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085071450E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2418904572E+02 ( 0.50394E+00/electron) - hartree energy : 0.4590768276E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5249477176E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021670402E+03 ( -0.96270E+01/ion) - - kinetic (planewave) : 0.1473858931E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438987347E+03 ( -0.29979E+01/electron) - V_nl (planewave) : -0.3240174226E+01 ( -0.67504E-01/electron) - V_Coul (planewave) : 0.9181536553E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787330395E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358795051E+00 - - orbital energies: - 0.7056198E+00 ( 19.201eV) - 0.6074789E+00 ( 16.530eV) - 0.5787898E+00 ( 15.750eV) - 0.5623969E+00 ( 15.304eV) - 0.5576379E+00 ( 15.174eV) - 0.5456675E+00 ( 14.848eV) - 0.5443781E+00 ( 14.813eV) - 0.5440835E+00 ( 14.805eV) - 0.5297935E+00 ( 14.417eV) - 0.5145877E+00 ( 14.003eV) - 0.5065824E+00 ( 13.785eV) - 0.4940792E+00 ( 13.445eV) - 0.4722441E+00 ( 12.851eV) - 0.4661358E+00 ( 12.684eV) - 0.4621296E+00 ( 12.575eV) - 0.4341934E+00 ( 11.815eV) - 0.4239418E+00 ( 11.536eV) - 0.4193822E+00 ( 11.412eV) - 0.4028148E+00 ( 10.961eV) - 0.3919745E+00 ( 10.666eV) - 0.3615528E+00 ( 9.838eV) - 0.3547900E+00 ( 9.654eV) - 0.3386652E+00 ( 9.216eV) - 0.3284415E+00 ( 8.937eV) - 0.3205776E+00 ( 8.723eV) - 0.3190191E+00 ( 8.681eV) - 0.3155385E+00 ( 8.586eV) - 0.2985917E+00 ( 8.125eV) - 0.2738369E+00 ( 7.452eV) - 0.2348356E+00 ( 6.390eV) - 0.2086029E+00 ( 5.676eV) - 0.2040785E+00 ( 5.553eV) - 0.1818697E+00 ( 4.949eV) - 0.1813959E+00 ( 4.936eV) - 0.1697462E+00 ( 4.619eV) - 0.1570092E+00 ( 4.272eV) - -0.5649776E-01 ( -1.537eV) - -0.9199251E-01 ( -2.503eV) - -0.1159222E+00 ( -3.154eV) - -0.1299430E+00 ( -3.536eV) - -0.1360275E+00 ( -3.702eV) - -0.1437529E+00 ( -3.912eV) - -0.1732016E+00 ( -4.713eV) - -0.2270339E+00 ( -6.178eV) - -0.2526185E+00 ( -6.874eV) - -0.2848469E+00 ( -7.751eV) - -0.3077069E+00 ( -8.373eV) - -0.3983964E+00 ( -10.841eV) - - Total PSPW energy : -0.2085071450E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307405E+01 - main loop : 0.112027E+02 - epilogue : 0.386701E-01 - total : 0.143154E+02 - cputime/step: 0.149369E+00 ( 75 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.913682E-01 0.121824E-02 - dot products : 0.205219E+01 0.273626E-01 - geodesic : 0.205756E+01 0.274342E-01 - ffm_dgemm : 0.378694E+00 0.504926E-02 - fmf_dgemm : 0.152264E+01 0.203019E-01 - m_diagonalize : 0.367107E-01 0.489477E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265584E+00 0.354112E-02 - local pseudopotentials : 0.542164E-03 0.722885E-05 - non-local pseudopotentials : 0.259083E+01 0.345444E-01 - hartree potentials : 0.101960E-01 0.135946E-03 - ion-ion interaction : 0.118212E+01 0.157616E-01 - structure factors : 0.876303E-01 0.116840E-02 - phase factors : 0.619888E-04 0.826518E-06 - masking and packing : 0.378553E+00 0.504737E-02 - queue fft : 0.351315E+01 0.468420E-01 - queue fft (serial) : 0.190803E+01 0.254404E-01 - queue fft (message passing): 0.133792E+01 0.178390E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:19 2011 <<< -warning: line search wanted E= -208.501196 found E= -208.499829 Flipped sign to alpha=-0.04 - - -------- - Step 112 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97214521 5.51741785 3.05557321 - 2 Si 14.0000 4.37718427 6.31705699 6.56368081 - 3 Si 14.0000 1.97687278 10.00283882 3.33472420 - 4 Si 14.0000 3.37245669 1.83163602 6.28452982 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22962752 9.16046027 8.72855077 - 7 Mg 12.0000 4.11970196 2.67401457 0.89070325 - 8 O 8.0000 0.11088740 8.30852198 1.63657293 - 9 O 8.0000 5.23844207 3.52595286 7.98268109 - 10 O 8.0000 3.49101694 7.26647602 3.44916816 - 11 O 8.0000 1.85831254 4.56799882 6.17008586 - 12 O 8.0000 0.58208307 5.83567757 9.57270102 - 13 O 8.0000 4.76724641 5.99879727 0.04655300 - 14 O 8.0000 1.26868240 2.12539637 2.33578966 - 15 O 8.0000 4.08064707 9.70907847 7.28346436 - 16 O 8.0000 4.60027997 11.32926773 3.57909825 - 17 O 8.0000 0.74904951 0.50520712 6.04015577 - 18 O 8.0000 0.13172709 7.73254159 5.60359207 - 19 O 8.0000 5.21760239 4.10193325 4.01566195 - 20 H 1.0000 5.56425826 9.28983810 4.85937346 - 21 H 1.0000 -0.21492879 2.54463675 4.75988056 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.006 gamma= 88.867 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.652 beta= 98.006 gamma= 88.867 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226182 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072472E+03 -0.67640E-06 0.15586E-03 - 20 -0.2085072485E+03 -0.11641E-07 0.53343E-07 - 30 -0.2085072485E+03 -0.32422E-09 0.16481E-08 - 40 -0.2085072485E+03 -0.22240E-09 0.14604E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072485E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419622171E+02 ( 0.50409E+00/electron) - hartree energy : 0.4590815559E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5249574827E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021741052E+03 ( -0.96273E+01/ion) - - kinetic (planewave) : 0.1473909386E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438956933E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240796005E+01 ( -0.67517E-01/electron) - V_Coul (planewave) : 0.9181631119E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787453879E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8358364365E+00 - - orbital energies: - 0.7057564E+00 ( 19.205eV) - 0.6077993E+00 ( 16.539eV) - 0.5788094E+00 ( 15.750eV) - 0.5624558E+00 ( 15.305eV) - 0.5575679E+00 ( 15.172eV) - 0.5455993E+00 ( 14.847eV) - 0.5444192E+00 ( 14.815eV) - 0.5441927E+00 ( 14.808eV) - 0.5300376E+00 ( 14.423eV) - 0.5146182E+00 ( 14.004eV) - 0.5067318E+00 ( 13.789eV) - 0.4942686E+00 ( 13.450eV) - 0.4723285E+00 ( 12.853eV) - 0.4660747E+00 ( 12.683eV) - 0.4623196E+00 ( 12.580eV) - 0.4341230E+00 ( 11.813eV) - 0.4241221E+00 ( 11.541eV) - 0.4194476E+00 ( 11.414eV) - 0.4028724E+00 ( 10.963eV) - 0.3919658E+00 ( 10.666eV) - 0.3616416E+00 ( 9.841eV) - 0.3546864E+00 ( 9.652eV) - 0.3388472E+00 ( 9.221eV) - 0.3284723E+00 ( 8.938eV) - 0.3207065E+00 ( 8.727eV) - 0.3190114E+00 ( 8.681eV) - 0.3157190E+00 ( 8.591eV) - 0.2986803E+00 ( 8.128eV) - 0.2739134E+00 ( 7.454eV) - 0.2348293E+00 ( 6.390eV) - 0.2086444E+00 ( 5.678eV) - 0.2041031E+00 ( 5.554eV) - 0.1820836E+00 ( 4.955eV) - 0.1814774E+00 ( 4.938eV) - 0.1697463E+00 ( 4.619eV) - 0.1569548E+00 ( 4.271eV) - -0.5623827E-01 ( -1.530eV) - -0.9186368E-01 ( -2.500eV) - -0.1158469E+00 ( -3.152eV) - -0.1297183E+00 ( -3.530eV) - -0.1359720E+00 ( -3.700eV) - -0.1437340E+00 ( -3.911eV) - -0.1732112E+00 ( -4.713eV) - -0.2270198E+00 ( -6.178eV) - -0.2526127E+00 ( -6.874eV) - -0.2847006E+00 ( -7.747eV) - -0.3076292E+00 ( -8.371eV) - -0.3983698E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072485E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00295 -0.00134 0.00135 ) - 2 Si ( 0.00295 0.00134 -0.00135 ) - 3 Si ( 0.00196 -0.00268 -0.00022 ) - 4 Si ( -0.00196 0.00268 0.00022 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00078 -0.00342 -0.00385 ) - 7 Mg ( 0.00078 0.00342 0.00385 ) - 8 O ( -0.00005 0.00105 0.00186 ) - 9 O ( 0.00005 -0.00105 -0.00186 ) - 10 O ( 0.00170 0.00238 -0.00124 ) - 11 O ( -0.00170 -0.00238 0.00124 ) - 12 O ( 0.00017 0.00865 -0.00191 ) - 13 O ( -0.00017 -0.00865 0.00191 ) - 14 O ( -0.00140 0.00894 -0.00126 ) - 15 O ( 0.00140 -0.00894 0.00126 ) - 16 O ( -0.00156 -0.00198 0.00156 ) - 17 O ( 0.00156 0.00198 -0.00156 ) - 18 O ( -0.00033 -0.00597 0.00388 ) - 19 O ( 0.00033 0.00597 -0.00388 ) - 20 H ( 0.00057 0.00052 0.00125 ) - 21 H ( -0.00057 -0.00052 -0.00125 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.240368E-01 - |F|/nion = 0.114461E-02 - max|Fatom|= 0.913293E-02 ( 0.470eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00436 -0.00517 0.00530 ) - ( -0.01038 0.00624 -0.01286 ) - ( 0.00766 -0.01141 0.00040 ) - =================================================== - |S| = 0.23978E-01 - pressure = 0.367E-02 au - = 0.108E+01 Mbar - = 0.108E+03 GPa - = 0.107E+07 atm - - - dE/da = 0.00416 - dE/db = 0.00624 - dE/dc = -0.00132 - dE/dalpha = 0.12630 - dE/dbeta = -0.05168 - dE/dgamma = 0.07447 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307325E+01 - main loop : 0.154887E+02 - epilogue : 0.357149E-01 - total : 0.185977E+02 - cputime/step: 0.215121E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.115773E+00 0.160796E-02 - dot products : 0.213386E+01 0.296369E-01 - geodesic : 0.207372E+01 0.288016E-01 - ffm_dgemm : 0.388551E+00 0.539653E-02 - fmf_dgemm : 0.153181E+01 0.212752E-01 - m_diagonalize : 0.375233E-01 0.521157E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255519E+00 0.354888E-02 - local pseudopotentials : 0.435519E-02 0.604888E-04 - non-local pseudopotentials : 0.266461E+01 0.370085E-01 - hartree potentials : 0.951648E-02 0.132173E-03 - ion-ion interaction : 0.212886E+01 0.295675E-01 - structure factors : 0.990655E-01 0.137591E-02 - phase factors : 0.641346E-04 0.890758E-06 - masking and packing : 0.409136E+00 0.568245E-02 - queue fft : 0.347684E+01 0.482895E-01 - queue fft (serial) : 0.185834E+01 0.258103E-01 - queue fft (message passing): 0.136608E+01 0.189734E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 112 -208.50724852 -6.3D-03 0.12630 0.03559 0.00006 0.00020 6590.7 - ok ok - - Forcing step in negative mode 1 eval=-5.6D+02 grad= 2.6D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-2.8D+02 grad= 1.3D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-3.6D+00 grad= 4.1D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982843120014 48.00000000000000 1.7156879986401918E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.142 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.423 0.777 9.609 > - reciprocal: b1=< 0.936 0.000 0.139 > - b2=< -0.012 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.715 b= 10.959 c= 9.745 - alpha= 85.424 beta= 98.296 gamma= 88.790 - omega= 707.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64211223 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084946789E+03 -0.10097E-03 0.20938E-01 - 20 -0.2084948657E+03 -0.16226E-05 0.76123E-05 - 30 -0.2084948694E+03 -0.49844E-07 0.18329E-06 - 40 -0.2084948695E+03 -0.15918E-08 0.25480E-08 - 50 -0.2084948695E+03 -0.64057E-09 0.15192E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084948695E+03 ( -0.99283E+01/ion) - total orbital energy: 0.2433284675E+02 ( 0.50693E+00/electron) - hartree energy : 0.4588658146E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5251556938E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2023252149E+03 ( -0.96345E+01/ion) - - kinetic (planewave) : 0.1474734588E+03 ( 0.30724E+01/electron) - V_local (planewave) : -0.1437742260E+03 ( -0.29953E+01/electron) - V_nl (planewave) : -0.3239899516E+01 ( -0.67498E-01/electron) - V_Coul (planewave) : 0.9177316292E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6789964943E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8350018577E+00 - - orbital energies: - 0.7079004E+00 ( 19.263eV) - 0.6121150E+00 ( 16.657eV) - 0.5798271E+00 ( 15.778eV) - 0.5640181E+00 ( 15.348eV) - 0.5581547E+00 ( 15.188eV) - 0.5466303E+00 ( 14.875eV) - 0.5457161E+00 ( 14.850eV) - 0.5446912E+00 ( 14.822eV) - 0.5340432E+00 ( 14.532eV) - 0.5161084E+00 ( 14.044eV) - 0.5089260E+00 ( 13.849eV) - 0.4965449E+00 ( 13.512eV) - 0.4738724E+00 ( 12.895eV) - 0.4660871E+00 ( 12.683eV) - 0.4645986E+00 ( 12.642eV) - 0.4340345E+00 ( 11.811eV) - 0.4270279E+00 ( 11.620eV) - 0.4210736E+00 ( 11.458eV) - 0.4041223E+00 ( 10.997eV) - 0.3922782E+00 ( 10.675eV) - 0.3635956E+00 ( 9.894eV) - 0.3539805E+00 ( 9.632eV) - 0.3418122E+00 ( 9.301eV) - 0.3296391E+00 ( 8.970eV) - 0.3223510E+00 ( 8.772eV) - 0.3190414E+00 ( 8.682eV) - 0.3185011E+00 ( 8.667eV) - 0.3001614E+00 ( 8.168eV) - 0.2757685E+00 ( 7.504eV) - 0.2351431E+00 ( 6.399eV) - 0.2095788E+00 ( 5.703eV) - 0.2049792E+00 ( 5.578eV) - 0.1847903E+00 ( 5.028eV) - 0.1831942E+00 ( 4.985eV) - 0.1699798E+00 ( 4.625eV) - 0.1567097E+00 ( 4.264eV) - -0.5272648E-01 ( -1.435eV) - -0.8989894E-01 ( -2.446eV) - -0.1143472E+00 ( -3.112eV) - -0.1267532E+00 ( -3.449eV) - -0.1346915E+00 ( -3.665eV) - -0.1433064E+00 ( -3.900eV) - -0.1730903E+00 ( -4.710eV) - -0.2263648E+00 ( -6.160eV) - -0.2522321E+00 ( -6.864eV) - -0.2828014E+00 ( -7.695eV) - -0.3064519E+00 ( -8.339eV) - -0.3979086E+00 ( -10.828eV) - - Total PSPW energy : -0.2084948695E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308274E+01 - main loop : 0.143046E+02 - epilogue : 0.358920E-01 - total : 0.174233E+02 - cputime/step: 0.147470E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.118581E+00 0.122249E-02 - dot products : 0.264043E+01 0.272209E-01 - geodesic : 0.262232E+01 0.270342E-01 - ffm_dgemm : 0.506571E+00 0.522238E-02 - fmf_dgemm : 0.199192E+01 0.205353E-01 - m_diagonalize : 0.493813E-01 0.509085E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343043E+00 0.353653E-02 - local pseudopotentials : 0.605106E-03 0.623821E-05 - non-local pseudopotentials : 0.329857E+01 0.340058E-01 - hartree potentials : 0.135295E-01 0.139480E-03 - ion-ion interaction : 0.147883E+01 0.152456E-01 - structure factors : 0.110237E+00 0.113646E-02 - phase factors : 0.591278E-04 0.609565E-06 - masking and packing : 0.482119E+00 0.497029E-02 - queue fft : 0.449285E+01 0.463181E-01 - queue fft (serial) : 0.245514E+01 0.253107E-01 - queue fft (message passing): 0.168882E+01 0.174105E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:55 2011 <<< - Line search: - step= 0.90 grad=-1.5D-03 hess= 1.7D-02 energy= -208.494870 mode=bracket - new step= 0.05 predicted energy= -208.507283 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995519807650 48.00000000000000 4.4801923500870089E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.375 0.741 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.641 beta= 98.021 gamma= 88.863 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225394 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084993160E+03 -0.91145E-04 0.18748E-01 - 20 -0.2084994828E+03 -0.14815E-05 0.67655E-05 - 30 -0.2084994862E+03 -0.48143E-07 0.19369E-06 - 40 -0.2084994863E+03 -0.15065E-08 0.25703E-08 - 50 -0.2084994863E+03 -0.62074E-09 0.13039E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084994863E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2420419351E+02 ( 0.50425E+00/electron) - hartree energy : 0.4590014797E+02 ( 0.95625E+00/electron) - exc-corr energy : -0.5249521129E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021820784E+03 ( -0.96277E+01/ion) - - kinetic (planewave) : 0.1473746613E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438681613E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3228844659E+01 ( -0.67268E-01/electron) - V_Coul (planewave) : 0.9180029595E+02 ( 0.19125E+01/electron) - V_xc. (planewave) : -0.6787375787E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357642129E+00 - - orbital energies: - 0.7058375E+00 ( 19.207eV) - 0.6078155E+00 ( 16.540eV) - 0.5787444E+00 ( 15.749eV) - 0.5627109E+00 ( 15.312eV) - 0.5581344E+00 ( 15.188eV) - 0.5456462E+00 ( 14.848eV) - 0.5445365E+00 ( 14.818eV) - 0.5442034E+00 ( 14.809eV) - 0.5302467E+00 ( 14.429eV) - 0.5146352E+00 ( 14.004eV) - 0.5068504E+00 ( 13.792eV) - 0.4943354E+00 ( 13.452eV) - 0.4723075E+00 ( 12.852eV) - 0.4663749E+00 ( 12.691eV) - 0.4623503E+00 ( 12.581eV) - 0.4341784E+00 ( 11.815eV) - 0.4243287E+00 ( 11.547eV) - 0.4198061E+00 ( 11.424eV) - 0.4028935E+00 ( 10.963eV) - 0.3919925E+00 ( 10.667eV) - 0.3617934E+00 ( 9.845eV) - 0.3547673E+00 ( 9.654eV) - 0.3389498E+00 ( 9.223eV) - 0.3285466E+00 ( 8.940eV) - 0.3207716E+00 ( 8.729eV) - 0.3190170E+00 ( 8.681eV) - 0.3158736E+00 ( 8.595eV) - 0.2987510E+00 ( 8.129eV) - 0.2742172E+00 ( 7.462eV) - 0.2348610E+00 ( 6.391eV) - 0.2086560E+00 ( 5.678eV) - 0.2041640E+00 ( 5.556eV) - 0.1821951E+00 ( 4.958eV) - 0.1815091E+00 ( 4.939eV) - 0.1698055E+00 ( 4.621eV) - 0.1570103E+00 ( 4.273eV) - -0.5603399E-01 ( -1.525eV) - -0.9186749E-01 ( -2.500eV) - -0.1158495E+00 ( -3.152eV) - -0.1296313E+00 ( -3.527eV) - -0.1359825E+00 ( -3.700eV) - -0.1437885E+00 ( -3.913eV) - -0.1732885E+00 ( -4.715eV) - -0.2270635E+00 ( -6.179eV) - -0.2526378E+00 ( -6.875eV) - -0.2846713E+00 ( -7.746eV) - -0.3075321E+00 ( -8.368eV) - -0.3983734E+00 ( -10.840eV) - - Total PSPW energy : -0.2084994863E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308540E+01 - main loop : 0.146106E+02 - epilogue : 0.359890E-01 - total : 0.177320E+02 - cputime/step: 0.149087E+00 ( 98 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.120172E+00 0.122624E-02 - dot products : 0.269788E+01 0.275294E-01 - geodesic : 0.268777E+01 0.274263E-01 - ffm_dgemm : 0.510178E+00 0.520590E-02 - fmf_dgemm : 0.204345E+01 0.208515E-01 - m_diagonalize : 0.495994E-01 0.506116E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346861E+00 0.353940E-02 - local pseudopotentials : 0.658035E-03 0.671465E-05 - non-local pseudopotentials : 0.341789E+01 0.348764E-01 - hartree potentials : 0.136101E-01 0.138879E-03 - ion-ion interaction : 0.147803E+01 0.150820E-01 - structure factors : 0.111413E+00 0.113686E-02 - phase factors : 0.617504E-04 0.630106E-06 - masking and packing : 0.484828E+00 0.494723E-02 - queue fft : 0.460284E+01 0.469678E-01 - queue fft (serial) : 0.249956E+01 0.255057E-01 - queue fft (message passing): 0.174891E+01 0.178460E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.649 beta= 98.010 gamma= 88.866 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225985 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072648E+03 -0.40750E-06 0.46552E-04 - 20 -0.2085072655E+03 -0.67569E-08 0.25102E-07 - 30 -0.2085072656E+03 -0.80377E-09 0.47177E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072656E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419792049E+02 ( 0.50412E+00/electron) - hartree energy : 0.4590794930E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5249602105E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021761021E+03 ( -0.96274E+01/ion) - - kinetic (planewave) : 0.1473923089E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438944046E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240995930E+01 ( -0.67521E-01/electron) - V_Coul (planewave) : 0.9181589860E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787488644E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8358264371E+00 - - orbital energies: - 0.7057825E+00 ( 19.205eV) - 0.6078552E+00 ( 16.541eV) - 0.5788200E+00 ( 15.751eV) - 0.5624734E+00 ( 15.306eV) - 0.5575659E+00 ( 15.172eV) - 0.5455943E+00 ( 14.846eV) - 0.5444324E+00 ( 14.815eV) - 0.5442174E+00 ( 14.809eV) - 0.5300849E+00 ( 14.424eV) - 0.5146357E+00 ( 14.004eV) - 0.5067592E+00 ( 13.790eV) - 0.4943006E+00 ( 13.451eV) - 0.4723462E+00 ( 12.853eV) - 0.4660739E+00 ( 12.683eV) - 0.4623530E+00 ( 12.581eV) - 0.4341204E+00 ( 11.813eV) - 0.4241555E+00 ( 11.542eV) - 0.4194667E+00 ( 11.414eV) - 0.4028857E+00 ( 10.963eV) - 0.3919706E+00 ( 10.666eV) - 0.3616633E+00 ( 9.841eV) - 0.3546745E+00 ( 9.651eV) - 0.3388838E+00 ( 9.222eV) - 0.3284867E+00 ( 8.939eV) - 0.3207270E+00 ( 8.727eV) - 0.3190150E+00 ( 8.681eV) - 0.3157547E+00 ( 8.592eV) - 0.2986991E+00 ( 8.128eV) - 0.2739335E+00 ( 7.454eV) - 0.2348331E+00 ( 6.390eV) - 0.2086559E+00 ( 5.678eV) - 0.2041136E+00 ( 5.554eV) - 0.1821198E+00 ( 4.956eV) - 0.1814999E+00 ( 4.939eV) - 0.1697486E+00 ( 4.619eV) - 0.1569508E+00 ( 4.271eV) - -0.5619356E-01 ( -1.529eV) - -0.9183703E-01 ( -2.499eV) - -0.1158295E+00 ( -3.152eV) - -0.1296760E+00 ( -3.529eV) - -0.1359548E+00 ( -3.700eV) - -0.1437267E+00 ( -3.911eV) - -0.1732071E+00 ( -4.713eV) - -0.2270097E+00 ( -6.177eV) - -0.2526063E+00 ( -6.874eV) - -0.2846747E+00 ( -7.746eV) - -0.3076147E+00 ( -8.371eV) - -0.3983623E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072656E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306961E+01 - main loop : 0.883533E+01 - epilogue : 0.361910E-01 - total : 0.119411E+02 - cputime/step: 0.147256E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.737240E-01 0.122873E-02 - dot products : 0.156687E+01 0.261145E-01 - geodesic : 0.157124E+01 0.261874E-01 - ffm_dgemm : 0.319441E+00 0.532402E-02 - fmf_dgemm : 0.126968E+01 0.211614E-01 - m_diagonalize : 0.303166E-01 0.505277E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212360E+00 0.353934E-02 - local pseudopotentials : 0.872850E-03 0.145475E-04 - non-local pseudopotentials : 0.201404E+01 0.335673E-01 - hartree potentials : 0.822377E-02 0.137063E-03 - ion-ion interaction : 0.886613E+00 0.147769E-01 - structure factors : 0.668695E-01 0.111449E-02 - phase factors : 0.588894E-04 0.981490E-06 - masking and packing : 0.311877E+00 0.519795E-02 - queue fft : 0.283608E+01 0.472680E-01 - queue fft (serial) : 0.153417E+01 0.255695E-01 - queue fft (message passing): 0.108789E+01 0.181316E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:25 2011 <<< -warning: line search wanted E= -208.507283 found E= -208.499486 Backtracked to alpha= 0.01 - - -------- - Step 113 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97187582 5.51761314 3.05551711 - 2 Si 14.0000 4.37672266 6.31741507 6.56360890 - 3 Si 14.0000 1.97665466 10.00297217 3.33465638 - 4 Si 14.0000 3.37194382 1.83205604 6.28446963 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22897046 9.16084473 8.72836420 - 7 Mg 12.0000 4.11962802 2.67418349 0.89076181 - 8 O 8.0000 0.11076988 8.30851711 1.63670166 - 9 O 8.0000 5.23782860 3.52651110 7.98242436 - 10 O 8.0000 3.49071020 7.26654969 3.44950791 - 11 O 8.0000 1.85788828 4.56847853 6.16961810 - 12 O 8.0000 0.58145729 5.83633301 9.57228126 - 13 O 8.0000 4.76714120 5.99869521 0.04684475 - 14 O 8.0000 1.26849627 2.12557375 2.33572250 - 15 O 8.0000 4.08010222 9.70945447 7.28340352 - 16 O 8.0000 4.59999132 11.32962507 3.57870766 - 17 O 8.0000 0.74860716 0.50540315 6.04041835 - 18 O 8.0000 0.13131288 7.73272731 5.60371594 - 19 O 8.0000 5.21728561 4.10230090 4.01541008 - 20 H 1.0000 5.56386199 9.29019742 4.85928913 - 21 H 1.0000 -0.21526350 2.54483080 4.75983688 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.739 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.649 beta= 98.010 gamma= 88.866 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:25 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.739 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.649 beta= 98.010 gamma= 88.866 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225985 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072656E+03 -0.32384E-09 0.27044E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072656E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419791980E+02 ( 0.50412E+00/electron) - hartree energy : 0.4590794857E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5249602092E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021761021E+03 ( -0.96274E+01/ion) - - kinetic (planewave) : 0.1473923084E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438944033E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240996234E+01 ( -0.67521E-01/electron) - V_Coul (planewave) : 0.9181589714E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787488626E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8358264413E+00 - - orbital energies: - 0.7057825E+00 ( 19.205eV) - 0.6078552E+00 ( 16.541eV) - 0.5788200E+00 ( 15.751eV) - 0.5624734E+00 ( 15.306eV) - 0.5575659E+00 ( 15.172eV) - 0.5455943E+00 ( 14.846eV) - 0.5444324E+00 ( 14.815eV) - 0.5442174E+00 ( 14.809eV) - 0.5300849E+00 ( 14.424eV) - 0.5146357E+00 ( 14.004eV) - 0.5067592E+00 ( 13.790eV) - 0.4943006E+00 ( 13.451eV) - 0.4723461E+00 ( 12.853eV) - 0.4660739E+00 ( 12.683eV) - 0.4623530E+00 ( 12.581eV) - 0.4341204E+00 ( 11.813eV) - 0.4241555E+00 ( 11.542eV) - 0.4194667E+00 ( 11.414eV) - 0.4028857E+00 ( 10.963eV) - 0.3919706E+00 ( 10.666eV) - 0.3616633E+00 ( 9.841eV) - 0.3546745E+00 ( 9.651eV) - 0.3388838E+00 ( 9.222eV) - 0.3284867E+00 ( 8.939eV) - 0.3207270E+00 ( 8.727eV) - 0.3190150E+00 ( 8.681eV) - 0.3157547E+00 ( 8.592eV) - 0.2986991E+00 ( 8.128eV) - 0.2739335E+00 ( 7.454eV) - 0.2348331E+00 ( 6.390eV) - 0.2086559E+00 ( 5.678eV) - 0.2041136E+00 ( 5.554eV) - 0.1821197E+00 ( 4.956eV) - 0.1814999E+00 ( 4.939eV) - 0.1697486E+00 ( 4.619eV) - 0.1569508E+00 ( 4.271eV) - -0.5619354E-01 ( -1.529eV) - -0.9183704E-01 ( -2.499eV) - -0.1158295E+00 ( -3.152eV) - -0.1296761E+00 ( -3.529eV) - -0.1359548E+00 ( -3.700eV) - -0.1437267E+00 ( -3.911eV) - -0.1732071E+00 ( -4.713eV) - -0.2270097E+00 ( -6.177eV) - -0.2526064E+00 ( -6.874eV) - -0.2846747E+00 ( -7.746eV) - -0.3076147E+00 ( -8.371eV) - -0.3983623E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072656E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00292 -0.00136 0.00131 ) - 2 Si ( 0.00292 0.00136 -0.00131 ) - 3 Si ( 0.00198 -0.00266 -0.00012 ) - 4 Si ( -0.00198 0.00266 0.00012 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00077 -0.00340 -0.00379 ) - 7 Mg ( 0.00077 0.00340 0.00379 ) - 8 O ( -0.00009 0.00112 0.00176 ) - 9 O ( 0.00009 -0.00112 -0.00176 ) - 10 O ( 0.00168 0.00257 -0.00139 ) - 11 O ( -0.00168 -0.00257 0.00139 ) - 12 O ( 0.00021 0.00854 -0.00172 ) - 13 O ( -0.00021 -0.00854 0.00172 ) - 14 O ( -0.00139 0.00890 -0.00126 ) - 15 O ( 0.00139 -0.00890 0.00126 ) - 16 O ( -0.00161 -0.00211 0.00172 ) - 17 O ( 0.00161 0.00211 -0.00172 ) - 18 O ( -0.00034 -0.00580 0.00371 ) - 19 O ( 0.00034 0.00580 -0.00371 ) - 20 H ( 0.00059 0.00052 0.00126 ) - 21 H ( -0.00059 -0.00052 -0.00126 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.238232E-01 - |F|/nion = 0.113444E-02 - max|Fatom|= 0.909314E-02 ( 0.468eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00423 -0.00515 0.00517 ) - ( -0.01034 0.00615 -0.01276 ) - ( 0.00747 -0.01131 0.00035 ) - =================================================== - |S| = 0.23718E-01 - pressure = 0.358E-02 au - = 0.105E+01 Mbar - = 0.105E+03 GPa - = 0.104E+07 atm - - - dE/da = 0.00402 - dE/db = 0.00615 - dE/dc = -0.00135 - dE/dalpha = 0.12522 - dE/dbeta = -0.05041 - dE/dgamma = 0.07410 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221951E+00 - main loop : 0.554491E+01 - epilogue : 0.365319E-01 - total : 0.580340E+01 - cputime/step: 0.138623E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.327682E-01 0.819206E-02 - dot products : 0.333227E+00 0.833068E-01 - geodesic : 0.425739E-01 0.106435E-01 - ffm_dgemm : 0.133271E-01 0.333178E-02 - fmf_dgemm : 0.391357E-01 0.978392E-02 - m_diagonalize : 0.231695E-02 0.579238E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141830E-01 0.354576E-02 - local pseudopotentials : 0.458026E-02 0.114506E-02 - non-local pseudopotentials : 0.542744E+00 0.135686E+00 - hartree potentials : 0.601053E-03 0.150263E-03 - ion-ion interaction : 0.124166E+01 0.310415E+00 - structure factors : 0.317020E-01 0.792551E-02 - phase factors : 0.650883E-04 0.162721E-04 - masking and packing : 0.443594E-01 0.110899E-01 - queue fft : 0.181841E+00 0.454602E-01 - queue fft (serial) : 0.996790E-01 0.249197E-01 - queue fft (message passing): 0.678847E-01 0.169712E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:31 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 113 -208.50726555 -1.7D-05 0.12522 0.03528 0.00002 0.00009 6643.6 - ok ok - - Forcing step in negative mode 1 eval=-2.5D+02 grad= 1.2D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.7D+01 grad=-3.6D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-3.6D+00 grad= 5.0D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969794316873 47.99999999999999 3.0205683127348948E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.713 0.150 0.000 > - a2=< 0.000 10.959 0.000 > - a3=< -1.440 0.822 9.603 > - reciprocal: b1=< 0.936 0.000 0.140 > - b2=< -0.013 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.715 b= 10.959 c= 9.745 - alpha= 85.160 beta= 98.386 gamma= 88.716 - omega= 706.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64234872 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084914518E+03 -0.11416E-03 0.20304E-01 - 20 -0.2084916567E+03 -0.16660E-05 0.73772E-05 - 30 -0.2084916604E+03 -0.50363E-07 0.17042E-06 - 40 -0.2084916605E+03 -0.21646E-08 0.34450E-08 - 50 -0.2084916605E+03 -0.87292E-09 0.39151E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084916605E+03 ( -0.99282E+01/ion) - total orbital energy: 0.2436016535E+02 ( 0.50750E+00/electron) - hartree energy : 0.4588310046E+02 ( 0.95590E+00/electron) - exc-corr energy : -0.5252580259E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.2023557381E+03 ( -0.96360E+01/ion) - - kinetic (planewave) : 0.1475194759E+03 ( 0.30733E+01/electron) - V_local (planewave) : -0.1437615122E+03 ( -0.29950E+01/electron) - V_nl (planewave) : -0.3251183903E+01 ( -0.67733E-01/electron) - V_Coul (planewave) : 0.9176620093E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6791281532E+02 ( -0.14149E+01/electron) - Virial Coefficient : -0.8348681406E+00 - - orbital energies: - 0.7080929E+00 ( 19.268eV) - 0.6124156E+00 ( 16.665eV) - 0.5801436E+00 ( 15.787eV) - 0.5651189E+00 ( 15.378eV) - 0.5593732E+00 ( 15.221eV) - 0.5469554E+00 ( 14.884eV) - 0.5466336E+00 ( 14.875eV) - 0.5448718E+00 ( 14.827eV) - 0.5343255E+00 ( 14.540eV) - 0.5172359E+00 ( 14.075eV) - 0.5089718E+00 ( 13.850eV) - 0.4966499E+00 ( 13.515eV) - 0.4736111E+00 ( 12.888eV) - 0.4662040E+00 ( 12.686eV) - 0.4647206E+00 ( 12.646eV) - 0.4343353E+00 ( 11.819eV) - 0.4273396E+00 ( 11.629eV) - 0.4218519E+00 ( 11.479eV) - 0.4044056E+00 ( 11.005eV) - 0.3928241E+00 ( 10.689eV) - 0.3638778E+00 ( 9.902eV) - 0.3537902E+00 ( 9.627eV) - 0.3423788E+00 ( 9.317eV) - 0.3305751E+00 ( 8.995eV) - 0.3221528E+00 ( 8.766eV) - 0.3193944E+00 ( 8.691eV) - 0.3189596E+00 ( 8.679eV) - 0.2999961E+00 ( 8.163eV) - 0.2760319E+00 ( 7.511eV) - 0.2356766E+00 ( 6.413eV) - 0.2095741E+00 ( 5.703eV) - 0.2052664E+00 ( 5.586eV) - 0.1849232E+00 ( 5.032eV) - 0.1839073E+00 ( 5.004eV) - 0.1695529E+00 ( 4.614eV) - 0.1563456E+00 ( 4.254eV) - -0.5280049E-01 ( -1.437eV) - -0.8909297E-01 ( -2.424eV) - -0.1138129E+00 ( -3.097eV) - -0.1264244E+00 ( -3.440eV) - -0.1344387E+00 ( -3.658eV) - -0.1432382E+00 ( -3.898eV) - -0.1731127E+00 ( -4.711eV) - -0.2257998E+00 ( -6.144eV) - -0.2519500E+00 ( -6.856eV) - -0.2832377E+00 ( -7.707eV) - -0.3065211E+00 ( -8.341eV) - -0.3979714E+00 ( -10.829eV) - - Total PSPW energy : -0.2084916605E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309172E+01 - main loop : 0.146431E+02 - epilogue : 0.360100E-01 - total : 0.177708E+02 - cputime/step: 0.149419E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.117770E+00 0.120173E-02 - dot products : 0.271060E+01 0.276592E-01 - geodesic : 0.272093E+01 0.277646E-01 - ffm_dgemm : 0.515471E+00 0.525991E-02 - fmf_dgemm : 0.207599E+01 0.211835E-01 - m_diagonalize : 0.513616E-01 0.524098E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346265E+00 0.353331E-02 - local pseudopotentials : 0.716925E-03 0.731556E-05 - non-local pseudopotentials : 0.344587E+01 0.351619E-01 - hartree potentials : 0.135040E-01 0.137796E-03 - ion-ion interaction : 0.147776E+01 0.150792E-01 - structure factors : 0.111968E+00 0.114253E-02 - phase factors : 0.569820E-04 0.581449E-06 - masking and packing : 0.474146E+00 0.483822E-02 - queue fft : 0.455232E+01 0.464522E-01 - queue fft (serial) : 0.249334E+01 0.254422E-01 - queue fft (message passing): 0.170631E+01 0.174113E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:49 2011 <<< - Line search: - step= 0.90 grad=-2.3D-03 hess= 2.2D-02 energy= -208.491661 mode=bracket - new step= 0.05 predicted energy= -208.507328 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987088760340 48.00000000000000 1.2911239659985085E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.134 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.377 0.744 9.618 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.722 b= 10.963 c= 9.745 - alpha= 85.620 beta= 98.032 gamma= 88.857 - omega= 708.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226355 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994098E+03 -0.10109E-03 0.17863E-01 - 20 -0.2084995901E+03 -0.15179E-05 0.64799E-05 - 30 -0.2084995935E+03 -0.46773E-07 0.17712E-06 - 40 -0.2084995936E+03 -0.18994E-08 0.34271E-08 - 50 -0.2084995936E+03 -0.74874E-09 0.30220E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084995936E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420848426E+02 ( 0.50434E+00/electron) - hartree energy : 0.4589984752E+02 ( 0.95625E+00/electron) - exc-corr energy : -0.5249629283E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021870841E+03 ( -0.96280E+01/ion) - - kinetic (planewave) : 0.1473802527E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438660222E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3230294613E+01 ( -0.67298E-01/electron) - V_Coul (planewave) : 0.9179969503E+02 ( 0.19125E+01/electron) - V_xc. (planewave) : -0.6787514663E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357413303E+00 - - orbital energies: - 0.7058919E+00 ( 19.208eV) - 0.6079299E+00 ( 16.543eV) - 0.5787785E+00 ( 15.749eV) - 0.5627877E+00 ( 15.314eV) - 0.5581756E+00 ( 15.189eV) - 0.5456488E+00 ( 14.848eV) - 0.5445985E+00 ( 14.819eV) - 0.5442614E+00 ( 14.810eV) - 0.5303541E+00 ( 14.432eV) - 0.5147298E+00 ( 14.007eV) - 0.5069011E+00 ( 13.794eV) - 0.4943992E+00 ( 13.453eV) - 0.4723302E+00 ( 12.853eV) - 0.4663727E+00 ( 12.691eV) - 0.4624153E+00 ( 12.583eV) - 0.4341944E+00 ( 11.815eV) - 0.4243887E+00 ( 11.548eV) - 0.4198748E+00 ( 11.425eV) - 0.4029185E+00 ( 10.964eV) - 0.3920266E+00 ( 10.668eV) - 0.3618445E+00 ( 9.846eV) - 0.3547321E+00 ( 9.653eV) - 0.3390512E+00 ( 9.226eV) - 0.3286194E+00 ( 8.942eV) - 0.3207830E+00 ( 8.729eV) - 0.3190391E+00 ( 8.682eV) - 0.3159595E+00 ( 8.598eV) - 0.2987776E+00 ( 8.130eV) - 0.2742649E+00 ( 7.463eV) - 0.2348949E+00 ( 6.392eV) - 0.2086821E+00 ( 5.679eV) - 0.2041952E+00 ( 5.556eV) - 0.1822634E+00 ( 4.960eV) - 0.1815886E+00 ( 4.941eV) - 0.1697784E+00 ( 4.620eV) - 0.1569920E+00 ( 4.272eV) - -0.5595445E-01 ( -1.523eV) - -0.9177492E-01 ( -2.497eV) - -0.1157866E+00 ( -3.151eV) - -0.1295378E+00 ( -3.525eV) - -0.1359387E+00 ( -3.699eV) - -0.1437732E+00 ( -3.912eV) - -0.1732878E+00 ( -4.715eV) - -0.2270161E+00 ( -6.177eV) - -0.2526086E+00 ( -6.874eV) - -0.2846565E+00 ( -7.746eV) - -0.3075029E+00 ( -8.368eV) - -0.3983636E+00 ( -10.840eV) - - Total PSPW energy : -0.2084995936E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308473E+01 - main loop : 0.148674E+02 - epilogue : 0.389609E-01 - total : 0.179911E+02 - cputime/step: 0.148674E+00 ( 100 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.123844E+00 0.123844E-02 - dot products : 0.271642E+01 0.271642E-01 - geodesic : 0.275165E+01 0.275165E-01 - ffm_dgemm : 0.523639E+00 0.523639E-02 - fmf_dgemm : 0.209968E+01 0.209968E-01 - m_diagonalize : 0.502224E-01 0.502224E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354075E+00 0.354075E-02 - local pseudopotentials : 0.605822E-03 0.605822E-05 - non-local pseudopotentials : 0.341494E+01 0.341494E-01 - hartree potentials : 0.137517E-01 0.137517E-03 - ion-ion interaction : 0.147775E+01 0.147775E-01 - structure factors : 0.110416E+00 0.110416E-02 - phase factors : 0.581741E-04 0.581741E-06 - masking and packing : 0.513966E+00 0.513966E-02 - queue fft : 0.475094E+01 0.475094E-01 - queue fft (serial) : 0.256579E+01 0.256579E-01 - queue fft (message passing): 0.182523E+01 0.182523E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.016 gamma= 88.864 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226076 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009449E+03 -0.27720E-06 0.41623E-04 - 20 -0.2085009454E+03 -0.44497E-08 0.19248E-07 - 30 -0.2085009454E+03 -0.93982E-09 0.27425E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009454E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420125393E+02 ( 0.50419E+00/electron) - hartree energy : 0.4590191316E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5249520502E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021788511E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473781145E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438745944E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232322593E+01 ( -0.67340E-01/electron) - V_Coul (planewave) : 0.9180382632E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787376994E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357880069E+00 - - orbital energies: - 0.7057980E+00 ( 19.206eV) - 0.6077279E+00 ( 16.537eV) - 0.5787563E+00 ( 15.749eV) - 0.5627025E+00 ( 15.312eV) - 0.5581636E+00 ( 15.189eV) - 0.5456819E+00 ( 14.849eV) - 0.5445390E+00 ( 14.818eV) - 0.5441732E+00 ( 14.808eV) - 0.5300447E+00 ( 14.423eV) - 0.5146170E+00 ( 14.004eV) - 0.5067983E+00 ( 13.791eV) - 0.4942845E+00 ( 13.450eV) - 0.4722765E+00 ( 12.851eV) - 0.4663818E+00 ( 12.691eV) - 0.4623045E+00 ( 12.580eV) - 0.4341978E+00 ( 11.815eV) - 0.4242411E+00 ( 11.544eV) - 0.4197955E+00 ( 11.423eV) - 0.4028779E+00 ( 10.963eV) - 0.3919122E+00 ( 10.665eV) - 0.3617610E+00 ( 9.844eV) - 0.3547749E+00 ( 9.654eV) - 0.3388913E+00 ( 9.222eV) - 0.3285259E+00 ( 8.940eV) - 0.3207415E+00 ( 8.728eV) - 0.3190169E+00 ( 8.681eV) - 0.3158190E+00 ( 8.594eV) - 0.2987297E+00 ( 8.129eV) - 0.2740387E+00 ( 7.457eV) - 0.2348512E+00 ( 6.391eV) - 0.2086423E+00 ( 5.677eV) - 0.2041377E+00 ( 5.555eV) - 0.1821033E+00 ( 4.955eV) - 0.1814674E+00 ( 4.938eV) - 0.1697714E+00 ( 4.620eV) - 0.1570271E+00 ( 4.273eV) - -0.5609746E-01 ( -1.527eV) - -0.9189695E-01 ( -2.501eV) - -0.1158551E+00 ( -3.153eV) - -0.1296930E+00 ( -3.529eV) - -0.1359983E+00 ( -3.701eV) - -0.1437857E+00 ( -3.913eV) - -0.1732738E+00 ( -4.715eV) - -0.2270617E+00 ( -6.179eV) - -0.2526355E+00 ( -6.875eV) - -0.2847221E+00 ( -7.748eV) - -0.3075449E+00 ( -8.369eV) - -0.3983821E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009454E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308215E+01 - main loop : 0.875401E+01 - epilogue : 0.355690E-01 - total : 0.118717E+02 - cputime/step: 0.150931E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.718329E-01 0.123850E-02 - dot products : 0.156821E+01 0.270380E-01 - geodesic : 0.162307E+01 0.279839E-01 - ffm_dgemm : 0.305280E+00 0.526345E-02 - fmf_dgemm : 0.124875E+01 0.215302E-01 - m_diagonalize : 0.296147E-01 0.510598E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205452E+00 0.354228E-02 - local pseudopotentials : 0.618935E-03 0.106713E-04 - non-local pseudopotentials : 0.201292E+01 0.347055E-01 - hartree potentials : 0.783300E-02 0.135052E-03 - ion-ion interaction : 0.886209E+00 0.152795E-01 - structure factors : 0.661705E-01 0.114087E-02 - phase factors : 0.648499E-04 0.111810E-05 - masking and packing : 0.306147E+00 0.527840E-02 - queue fft : 0.276155E+01 0.476130E-01 - queue fft (serial) : 0.150231E+01 0.259018E-01 - queue fft (message passing): 0.105225E+01 0.181422E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:19 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.372 0.738 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.657 beta= 98.004 gamma= 88.868 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225895 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085072329E+03 -0.31167E-06 0.31775E-04 - 20 -0.2085072335E+03 -0.58887E-08 0.17697E-07 - 30 -0.2085072335E+03 -0.85532E-09 0.32457E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085072335E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2419559202E+02 ( 0.50407E+00/electron) - hartree energy : 0.4590820822E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5249554969E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021733508E+03 ( -0.96273E+01/ion) - - kinetic (planewave) : 0.1473898949E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438959738E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3240462315E+01 ( -0.67510E-01/electron) - V_Coul (planewave) : 0.9181641643E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6787428318E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8358395463E+00 - - orbital energies: - 0.7057481E+00 ( 19.205eV) - 0.6077852E+00 ( 16.539eV) - 0.5788040E+00 ( 15.750eV) - 0.5624411E+00 ( 15.305eV) - 0.5575565E+00 ( 15.172eV) - 0.5455962E+00 ( 14.847eV) - 0.5444070E+00 ( 14.814eV) - 0.5441854E+00 ( 14.808eV) - 0.5300228E+00 ( 14.423eV) - 0.5145996E+00 ( 14.003eV) - 0.5067261E+00 ( 13.789eV) - 0.4942609E+00 ( 13.450eV) - 0.4723280E+00 ( 12.853eV) - 0.4660752E+00 ( 12.683eV) - 0.4623119E+00 ( 12.580eV) - 0.4341188E+00 ( 11.813eV) - 0.4241159E+00 ( 11.541eV) - 0.4194346E+00 ( 11.413eV) - 0.4028696E+00 ( 10.963eV) - 0.3919582E+00 ( 10.666eV) - 0.3616346E+00 ( 9.841eV) - 0.3546924E+00 ( 9.652eV) - 0.3388313E+00 ( 9.220eV) - 0.3284581E+00 ( 8.938eV) - 0.3207090E+00 ( 8.727eV) - 0.3190066E+00 ( 8.681eV) - 0.3157067E+00 ( 8.591eV) - 0.2986785E+00 ( 8.128eV) - 0.2739064E+00 ( 7.453eV) - 0.2348219E+00 ( 6.390eV) - 0.2086412E+00 ( 5.677eV) - 0.2040986E+00 ( 5.554eV) - 0.1820758E+00 ( 4.955eV) - 0.1814638E+00 ( 4.938eV) - 0.1697541E+00 ( 4.619eV) - 0.1569584E+00 ( 4.271eV) - -0.5624718E-01 ( -1.531eV) - -0.9188016E-01 ( -2.500eV) - -0.1158575E+00 ( -3.153eV) - -0.1297312E+00 ( -3.530eV) - -0.1359780E+00 ( -3.700eV) - -0.1437359E+00 ( -3.911eV) - -0.1732096E+00 ( -4.713eV) - -0.2270286E+00 ( -6.178eV) - -0.2526182E+00 ( -6.874eV) - -0.2846971E+00 ( -7.747eV) - -0.3076332E+00 ( -8.371eV) - -0.3983700E+00 ( -10.840eV) - - Total PSPW energy : -0.2085072335E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307133E+01 - main loop : 0.860248E+01 - epilogue : 0.387659E-01 - total : 0.117126E+02 - cputime/step: 0.150921E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.704119E-01 0.123530E-02 - dot products : 0.157128E+01 0.275664E-01 - geodesic : 0.164414E+01 0.288445E-01 - ffm_dgemm : 0.308852E+00 0.541845E-02 - fmf_dgemm : 0.121678E+01 0.213470E-01 - m_diagonalize : 0.298760E-01 0.524140E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201956E+00 0.354308E-02 - local pseudopotentials : 0.722170E-03 0.126696E-04 - non-local pseudopotentials : 0.192398E+01 0.337540E-01 - hartree potentials : 0.789762E-02 0.138555E-03 - ion-ion interaction : 0.886514E+00 0.155529E-01 - structure factors : 0.646515E-01 0.113424E-02 - phase factors : 0.619888E-04 0.108752E-05 - masking and packing : 0.294153E+00 0.516058E-02 - queue fft : 0.268721E+01 0.471440E-01 - queue fft (serial) : 0.145557E+01 0.255362E-01 - queue fft (message passing): 0.102858E+01 0.180452E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995516939187 48.00000000000000 4.4830608125323579E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.016 gamma= 88.864 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226076 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009392E+03 -0.24130E-06 0.26257E-04 - 20 -0.2085009396E+03 -0.46784E-08 0.13466E-07 - 30 -0.2085009396E+03 -0.68543E-09 0.24457E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009396E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420128974E+02 ( 0.50419E+00/electron) - hartree energy : 0.4590197547E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5249520162E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021788196E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473781269E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438746465E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232374230E+01 ( -0.67341E-01/electron) - V_Coul (planewave) : 0.9180395095E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787376731E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357877776E+00 - - orbital energies: - 0.7057930E+00 ( 19.206eV) - 0.6077177E+00 ( 16.537eV) - 0.5787588E+00 ( 15.749eV) - 0.5627058E+00 ( 15.312eV) - 0.5581766E+00 ( 15.189eV) - 0.5456932E+00 ( 14.849eV) - 0.5445408E+00 ( 14.818eV) - 0.5441688E+00 ( 14.808eV) - 0.5300414E+00 ( 14.423eV) - 0.5146255E+00 ( 14.004eV) - 0.5067960E+00 ( 13.791eV) - 0.4942689E+00 ( 13.450eV) - 0.4722790E+00 ( 12.851eV) - 0.4663890E+00 ( 12.691eV) - 0.4623014E+00 ( 12.580eV) - 0.4341977E+00 ( 11.815eV) - 0.4242341E+00 ( 11.544eV) - 0.4198044E+00 ( 11.424eV) - 0.4028779E+00 ( 10.963eV) - 0.3919179E+00 ( 10.665eV) - 0.3617593E+00 ( 9.844eV) - 0.3547805E+00 ( 9.654eV) - 0.3388868E+00 ( 9.222eV) - 0.3285267E+00 ( 8.940eV) - 0.3207406E+00 ( 8.728eV) - 0.3190197E+00 ( 8.681eV) - 0.3158172E+00 ( 8.594eV) - 0.2987289E+00 ( 8.129eV) - 0.2740341E+00 ( 7.457eV) - 0.2348590E+00 ( 6.391eV) - 0.2086448E+00 ( 5.678eV) - 0.2041382E+00 ( 5.555eV) - 0.1820949E+00 ( 4.955eV) - 0.1814703E+00 ( 4.938eV) - 0.1697696E+00 ( 4.620eV) - 0.1570321E+00 ( 4.273eV) - -0.5609295E-01 ( -1.526eV) - -0.9189873E-01 ( -2.501eV) - -0.1158506E+00 ( -3.152eV) - -0.1296986E+00 ( -3.529eV) - -0.1359961E+00 ( -3.701eV) - -0.1437838E+00 ( -3.913eV) - -0.1732770E+00 ( -4.715eV) - -0.2270658E+00 ( -6.179eV) - -0.2526311E+00 ( -6.874eV) - -0.2847247E+00 ( -7.748eV) - -0.3075453E+00 ( -8.369eV) - -0.3983810E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009396E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308363E+01 - main loop : 0.854032E+01 - epilogue : 0.390909E-01 - total : 0.116630E+02 - cputime/step: 0.149830E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.710306E-01 0.124615E-02 - dot products : 0.148322E+01 0.260213E-01 - geodesic : 0.149228E+01 0.261803E-01 - ffm_dgemm : 0.307765E+00 0.539939E-02 - fmf_dgemm : 0.124867E+01 0.219065E-01 - m_diagonalize : 0.302348E-01 0.530435E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201821E+00 0.354073E-02 - local pseudopotentials : 0.645876E-03 0.113312E-04 - non-local pseudopotentials : 0.196355E+01 0.344482E-01 - hartree potentials : 0.766683E-02 0.134506E-03 - ion-ion interaction : 0.887388E+00 0.155682E-01 - structure factors : 0.649147E-01 0.113885E-02 - phase factors : 0.641346E-04 0.112517E-05 - masking and packing : 0.308912E+00 0.541951E-02 - queue fft : 0.273457E+01 0.479749E-01 - queue fft (serial) : 0.148355E+01 0.260271E-01 - queue fft (message passing): 0.104734E+01 0.183744E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:42 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.374 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.642 beta= 98.016 gamma= 88.864 - omega= 708.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226076 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009278E+03 -0.12171E-07 0.26134E-05 - 20 -0.2085009278E+03 -0.83374E-09 0.51502E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009278E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420140541E+02 ( 0.50420E+00/electron) - hartree energy : 0.4590214508E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5249519589E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021787555E+03 ( -0.96276E+01/ion) - - kinetic (planewave) : 0.1473780781E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438748523E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232347393E+01 ( -0.67341E-01/electron) - V_Coul (planewave) : 0.9180429016E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787376322E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357869385E+00 - - orbital energies: - 0.7057799E+00 ( 19.205eV) - 0.6076981E+00 ( 16.536eV) - 0.5787639E+00 ( 15.749eV) - 0.5627126E+00 ( 15.312eV) - 0.5582027E+00 ( 15.190eV) - 0.5457156E+00 ( 14.850eV) - 0.5445444E+00 ( 14.818eV) - 0.5441608E+00 ( 14.807eV) - 0.5300345E+00 ( 14.423eV) - 0.5146435E+00 ( 14.004eV) - 0.5067913E+00 ( 13.791eV) - 0.4942383E+00 ( 13.449eV) - 0.4722856E+00 ( 12.852eV) - 0.4664042E+00 ( 12.692eV) - 0.4622960E+00 ( 12.580eV) - 0.4341983E+00 ( 11.815eV) - 0.4242209E+00 ( 11.544eV) - 0.4198221E+00 ( 11.424eV) - 0.4028775E+00 ( 10.963eV) - 0.3919296E+00 ( 10.665eV) - 0.3617566E+00 ( 9.844eV) - 0.3547927E+00 ( 9.654eV) - 0.3388780E+00 ( 9.221eV) - 0.3285291E+00 ( 8.940eV) - 0.3207396E+00 ( 8.728eV) - 0.3190256E+00 ( 8.681eV) - 0.3158143E+00 ( 8.594eV) - 0.2987276E+00 ( 8.129eV) - 0.2740255E+00 ( 7.457eV) - 0.2348756E+00 ( 6.391eV) - 0.2086503E+00 ( 5.678eV) - 0.2041409E+00 ( 5.555eV) - 0.1820789E+00 ( 4.955eV) - 0.1814775E+00 ( 4.938eV) - 0.1697669E+00 ( 4.620eV) - 0.1570411E+00 ( 4.273eV) - -0.5608560E-01 ( -1.526eV) - -0.9190169E-01 ( -2.501eV) - -0.1158400E+00 ( -3.152eV) - -0.1297095E+00 ( -3.530eV) - -0.1359903E+00 ( -3.701eV) - -0.1437796E+00 ( -3.912eV) - -0.1732819E+00 ( -4.715eV) - -0.2270726E+00 ( -6.179eV) - -0.2526215E+00 ( -6.874eV) - -0.2847281E+00 ( -7.748eV) - -0.3075482E+00 ( -8.369eV) - -0.3983782E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009278E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223613E+00 - main loop : 0.549257E+01 - epilogue : 0.359170E-01 - total : 0.575210E+01 - cputime/step: 0.152571E+00 ( 36 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.473347E-01 0.131485E-02 - dot products : 0.927477E+00 0.257633E-01 - geodesic : 0.101427E+01 0.281742E-01 - ffm_dgemm : 0.203728E+00 0.565912E-02 - fmf_dgemm : 0.799135E+00 0.221982E-01 - m_diagonalize : 0.195262E-01 0.542396E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127700E+00 0.354721E-02 - local pseudopotentials : 0.627041E-03 0.174178E-04 - non-local pseudopotentials : 0.115388E+01 0.320523E-01 - hartree potentials : 0.465679E-02 0.129355E-03 - ion-ion interaction : 0.591529E+00 0.164314E-01 - structure factors : 0.406733E-01 0.112981E-02 - phase factors : 0.660419E-04 0.183450E-05 - masking and packing : 0.213480E+00 0.592999E-02 - queue fft : 0.177851E+01 0.494030E-01 - queue fft (serial) : 0.957144E+00 0.265873E-01 - queue fft (message passing): 0.696031E+00 0.193342E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:48 2011 <<< -warning: line search wanted E= -208.507328 found E= -208.499594 Giving up search, set alpha= 0.01 - - -------- - Step 114 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.97166642 5.51784493 3.05546090 - 2 Si 14.0000 4.37637285 6.31790332 6.56354673 - 3 Si 14.0000 1.97648534 10.00318649 3.33460775 - 4 Si 14.0000 3.37155394 1.83256176 6.28439988 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.22846569 9.16138680 8.72821067 - 7 Mg 12.0000 4.11957358 2.67436145 0.89079696 - 8 O 8.0000 0.11067897 8.30857814 1.63677900 - 9 O 8.0000 5.23736030 3.52717011 7.98222863 - 10 O 8.0000 3.49047535 7.26678088 3.44971060 - 11 O 8.0000 1.85756392 4.56896737 6.16929703 - 12 O 8.0000 0.58096694 5.83706029 9.57199849 - 13 O 8.0000 4.76707233 5.99868796 0.04700914 - 14 O 8.0000 1.26835110 2.12578056 2.33566722 - 15 O 8.0000 4.07968818 9.70996770 7.28334042 - 16 O 8.0000 4.59976279 11.32997923 3.57848736 - 17 O 8.0000 0.74827648 0.50576903 6.04052027 - 18 O 8.0000 0.13099376 7.73305757 5.60375663 - 19 O 8.0000 5.21704551 4.10269068 4.01525100 - 20 H 1.0000 5.56358138 9.29062596 4.85923130 - 21 H 1.0000 -0.21554211 2.54512229 4.75977633 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - a= 6.723 b= 10.963 c= 9.745 - alpha= 85.646 beta= 98.013 gamma= 88.865 - omega= 708.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.133 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.373 0.740 9.619 > - reciprocal: b1=< 0.935 0.000 0.133 > - b2=< -0.011 0.573 -0.046 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.723 b= 10.963 c= 9.745 - alpha= 85.646 beta= 98.013 gamma= 88.865 - omega= 708.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64226030 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085009169E+03 -0.14647E-07 0.30960E-05 - 20 -0.2085009170E+03 -0.65369E-09 0.64671E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009170E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2420009427E+02 ( 0.50417E+00/electron) - hartree energy : 0.4590203313E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5249496873E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021774769E+03 ( -0.96275E+01/ion) - - kinetic (planewave) : 0.1473769069E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438753361E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3232075293E+01 ( -0.67335E-01/electron) - V_Coul (planewave) : 0.9180406627E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6787346754E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8357945300E+00 - - orbital energies: - 0.7057813E+00 ( 19.205eV) - 0.6076929E+00 ( 16.536eV) - 0.5787480E+00 ( 15.749eV) - 0.5626869E+00 ( 15.312eV) - 0.5581603E+00 ( 15.188eV) - 0.5456844E+00 ( 14.849eV) - 0.5445262E+00 ( 14.817eV) - 0.5441561E+00 ( 14.807eV) - 0.5300135E+00 ( 14.423eV) - 0.5145988E+00 ( 14.003eV) - 0.5067817E+00 ( 13.790eV) - 0.4942650E+00 ( 13.450eV) - 0.4722671E+00 ( 12.851eV) - 0.4663830E+00 ( 12.691eV) - 0.4622840E+00 ( 12.579eV) - 0.4341973E+00 ( 11.815eV) - 0.4242215E+00 ( 11.544eV) - 0.4197800E+00 ( 11.423eV) - 0.4028696E+00 ( 10.963eV) - 0.3919060E+00 ( 10.664eV) - 0.3617467E+00 ( 9.844eV) - 0.3547839E+00 ( 9.654eV) - 0.3388650E+00 ( 9.221eV) - 0.3285116E+00 ( 8.939eV) - 0.3207324E+00 ( 8.728eV) - 0.3190131E+00 ( 8.681eV) - 0.3157951E+00 ( 8.593eV) - 0.2987194E+00 ( 8.129eV) - 0.2740256E+00 ( 7.457eV) - 0.2348458E+00 ( 6.391eV) - 0.2086347E+00 ( 5.677eV) - 0.2041301E+00 ( 5.555eV) - 0.1820814E+00 ( 4.955eV) - 0.1814492E+00 ( 4.938eV) - 0.1697739E+00 ( 4.620eV) - 0.1570305E+00 ( 4.273eV) - -0.5612487E-01 ( -1.527eV) - -0.9191850E-01 ( -2.501eV) - -0.1158695E+00 ( -3.153eV) - -0.1297203E+00 ( -3.530eV) - -0.1360101E+00 ( -3.701eV) - -0.1437901E+00 ( -3.913eV) - -0.1732750E+00 ( -4.715eV) - -0.2270712E+00 ( -6.179eV) - -0.2526414E+00 ( -6.875eV) - -0.2847334E+00 ( -7.748eV) - -0.3075543E+00 ( -8.369eV) - -0.3983861E+00 ( -10.841eV) - - Total PSPW energy : -0.2085009170E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00292 -0.00111 0.00071 ) - 2 Si ( 0.00292 0.00111 -0.00071 ) - 3 Si ( 0.00202 -0.00241 -0.00076 ) - 4 Si ( -0.00202 0.00241 0.00076 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00078 -0.00339 -0.00373 ) - 7 Mg ( 0.00078 0.00339 0.00373 ) - 8 O ( -0.00006 0.00011 0.00463 ) - 9 O ( 0.00006 -0.00011 -0.00463 ) - 10 O ( 0.00180 -0.00061 0.00755 ) - 11 O ( -0.00180 0.00061 -0.00755 ) - 12 O ( 0.00023 0.01135 -0.00835 ) - 13 O ( -0.00023 -0.01135 0.00835 ) - 14 O ( -0.00139 0.00907 -0.00229 ) - 15 O ( 0.00139 -0.00907 0.00229 ) - 16 O ( -0.00164 0.00110 -0.00641 ) - 17 O ( 0.00164 -0.00110 0.00641 ) - 18 O ( -0.00039 -0.00763 0.00828 ) - 19 O ( 0.00039 0.00763 -0.00828 ) - 20 H ( 0.00056 0.00095 0.00021 ) - 21 H ( -0.00056 -0.00095 -0.00021 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.343517E-01 - |F|/nion = 0.163580E-02 - max|Fatom|= 0.140900E-01 ( 0.725eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00356 -0.00509 0.00513 ) - ( -0.01041 0.00603 -0.01344 ) - ( 0.00771 -0.01201 0.00179 ) - =================================================== - |S| = 0.24431E-01 - pressure = 0.379E-02 au - = 0.112E+01 Mbar - = 0.112E+03 GPa - = 0.110E+07 atm - - - dE/da = 0.00336 - dE/db = 0.00603 - dE/dc = 0.00002 - dE/dalpha = 0.13295 - dE/dbeta = -0.05197 - dE/dgamma = 0.07457 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307218E+01 - main loop : 0.104597E+02 - epilogue : 0.391231E-01 - total : 0.135710E+02 - cputime/step: 0.275255E+00 ( 38 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.745113E-01 0.196082E-02 - dot products : 0.127263E+01 0.334901E-01 - geodesic : 0.105689E+01 0.278128E-01 - ffm_dgemm : 0.203716E+00 0.536094E-02 - fmf_dgemm : 0.827081E+00 0.217653E-01 - m_diagonalize : 0.200605E-01 0.527909E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.134448E+00 0.353811E-02 - local pseudopotentials : 0.503898E-02 0.132605E-03 - non-local pseudopotentials : 0.171878E+01 0.452309E-01 - hartree potentials : 0.549388E-02 0.144576E-03 - ion-ion interaction : 0.153738E+01 0.404575E-01 - structure factors : 0.620105E-01 0.163186E-02 - phase factors : 0.691414E-04 0.181951E-05 - masking and packing : 0.210809E+00 0.554761E-02 - queue fft : 0.176787E+01 0.465228E-01 - queue fft (serial) : 0.968420E+00 0.254847E-01 - queue fft (message passing): 0.662021E+00 0.174216E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 114 -208.50091696 6.3D-03 0.13295 0.04560 0.00001 0.00006 6734.0 - ok ok - - Forcing step in negative mode 1 eval=-3.6D+03 grad=-2.4D-01 step= 9.0D-03 - Taking step in negative mode 2 eval=-1.2D+01 grad= 1.4D-01 step=-1.1D-02 - Forcing step in negative mode 3 eval=-3.6D+00 grad= 6.8D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996549175208 48.00000000000000 3.4508247921394286E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.383 0.753 9.617 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.566 beta= 98.067 gamma= 88.844 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64220755 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018935E+03 -0.28584E-04 0.60246E-02 - 20 -0.2085019462E+03 -0.47225E-06 0.22248E-05 - 30 -0.2085019472E+03 -0.14982E-07 0.59108E-07 - 40 -0.2085019473E+03 -0.62552E-09 0.69322E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019473E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2423883363E+02 ( 0.50498E+00/electron) - hartree energy : 0.4590455788E+02 ( 0.95634E+00/electron) - exc-corr energy : -0.5250010543E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022160226E+03 ( -0.96293E+01/ion) - - kinetic (planewave) : 0.1474055519E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438601113E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3235817656E+01 ( -0.67413E-01/electron) - V_Coul (planewave) : 0.9180911575E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6787990503E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355636316E+00 - - orbital energies: - 0.7064842E+00 ( 19.225eV) - 0.6097024E+00 ( 16.591eV) - 0.5788189E+00 ( 15.751eV) - 0.5628460E+00 ( 15.316eV) - 0.5575333E+00 ( 15.171eV) - 0.5453022E+00 ( 14.839eV) - 0.5447931E+00 ( 14.825eV) - 0.5446549E+00 ( 14.821eV) - 0.5315878E+00 ( 14.465eV) - 0.5147330E+00 ( 14.007eV) - 0.5076109E+00 ( 13.813eV) - 0.4953362E+00 ( 13.479eV) - 0.4728480E+00 ( 12.867eV) - 0.4658133E+00 ( 12.676eV) - 0.4633634E+00 ( 12.609eV) - 0.4337073E+00 ( 11.802eV) - 0.4253529E+00 ( 11.575eV) - 0.4199924E+00 ( 11.429eV) - 0.4030448E+00 ( 10.967eV) - 0.3918528E+00 ( 10.663eV) - 0.3621934E+00 ( 9.856eV) - 0.3541237E+00 ( 9.636eV) - 0.3399309E+00 ( 9.250eV) - 0.3286538E+00 ( 8.943eV) - 0.3214316E+00 ( 8.747eV) - 0.3187998E+00 ( 8.675eV) - 0.3167996E+00 ( 8.621eV) - 0.2991538E+00 ( 8.140eV) - 0.2745475E+00 ( 7.471eV) - 0.2347753E+00 ( 6.389eV) - 0.2089270E+00 ( 5.685eV) - 0.2042884E+00 ( 5.559eV) - 0.1834164E+00 ( 4.991eV) - 0.1818958E+00 ( 4.950eV) - 0.1697887E+00 ( 4.620eV) - 0.1566504E+00 ( 4.263eV) - -0.5464650E-01 ( -1.487eV) - -0.9115253E-01 ( -2.480eV) - -0.1153190E+00 ( -3.138eV) - -0.1284614E+00 ( -3.496eV) - -0.1357224E+00 ( -3.693eV) - -0.1437643E+00 ( -3.912eV) - -0.1733542E+00 ( -4.717eV) - -0.2270118E+00 ( -6.177eV) - -0.2526571E+00 ( -6.875eV) - -0.2838212E+00 ( -7.723eV) - -0.3071793E+00 ( -8.359eV) - -0.3982474E+00 ( -10.837eV) - - Total PSPW energy : -0.2085019473E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308451E+01 - main loop : 0.130907E+02 - epilogue : 0.388789E-01 - total : 0.162140E+02 - cputime/step: 0.148757E+00 ( 88 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.106624E+00 0.121164E-02 - dot products : 0.239834E+01 0.272539E-01 - geodesic : 0.243408E+01 0.276600E-01 - ffm_dgemm : 0.472563E+00 0.537003E-02 - fmf_dgemm : 0.193885E+01 0.220323E-01 - m_diagonalize : 0.455098E-01 0.517157E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311278E+00 0.353725E-02 - local pseudopotentials : 0.550985E-03 0.626120E-05 - non-local pseudopotentials : 0.311712E+01 0.354219E-01 - hartree potentials : 0.121648E-01 0.138237E-03 - ion-ion interaction : 0.118223E+01 0.134345E-01 - structure factors : 0.945163E-01 0.107405E-02 - phase factors : 0.669956E-04 0.761314E-06 - masking and packing : 0.444324E+00 0.504913E-02 - queue fft : 0.414051E+01 0.470512E-01 - queue fft (serial) : 0.226344E+01 0.257209E-01 - queue fft (message passing): 0.155907E+01 0.177167E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:18 2011 <<< - Line search: - step= 0.50 grad=-2.9D-03 hess= 1.7D-03 energy= -208.501947 mode=downhill - new step= 0.84 predicted energy= -208.502149 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.137 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.389 0.763 9.615 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.719 b= 10.961 c= 9.745 - alpha= 85.511 beta= 98.103 gamma= 88.829 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64217245 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085016895E+03 -0.12000E-04 0.27885E-02 - 20 -0.2085017113E+03 -0.19473E-06 0.90585E-06 - 30 -0.2085017117E+03 -0.58098E-08 0.22288E-07 - 40 -0.2085017117E+03 -0.84694E-09 0.20705E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085017117E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2426519780E+02 ( 0.50552E+00/electron) - hartree energy : 0.4590802014E+02 ( 0.95642E+00/electron) - exc-corr energy : -0.5250361648E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022395650E+03 ( -0.96305E+01/ion) - - kinetic (planewave) : 0.1474247354E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1438541125E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3237173257E+01 ( -0.67441E-01/electron) - V_Coul (planewave) : 0.9181604027E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6788429211E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8354061973E+00 - - orbital energies: - 0.7069629E+00 ( 19.238eV) - 0.6110751E+00 ( 16.628eV) - 0.5788817E+00 ( 15.752eV) - 0.5630248E+00 ( 15.321eV) - 0.5571432E+00 ( 15.161eV) - 0.5455566E+00 ( 14.845eV) - 0.5449903E+00 ( 14.830eV) - 0.5444701E+00 ( 14.816eV) - 0.5325999E+00 ( 14.493eV) - 0.5148098E+00 ( 14.009eV) - 0.5082363E+00 ( 13.830eV) - 0.4961344E+00 ( 13.501eV) - 0.4733253E+00 ( 12.880eV) - 0.4655322E+00 ( 12.668eV) - 0.4640079E+00 ( 12.626eV) - 0.4334040E+00 ( 11.794eV) - 0.4261163E+00 ( 11.595eV) - 0.4201329E+00 ( 11.432eV) - 0.4032381E+00 ( 10.973eV) - 0.3917524E+00 ( 10.660eV) - 0.3625088E+00 ( 9.864eV) - 0.3536725E+00 ( 9.624eV) - 0.3406418E+00 ( 9.269eV) - 0.3288018E+00 ( 8.947eV) - 0.3219258E+00 ( 8.760eV) - 0.3186494E+00 ( 8.671eV) - 0.3174704E+00 ( 8.639eV) - 0.2994559E+00 ( 8.149eV) - 0.2747906E+00 ( 7.477eV) - 0.2347050E+00 ( 6.387eV) - 0.2091328E+00 ( 5.691eV) - 0.2043880E+00 ( 5.562eV) - 0.1842598E+00 ( 5.014eV) - 0.1821755E+00 ( 4.957eV) - 0.1697949E+00 ( 4.620eV) - 0.1563974E+00 ( 4.256eV) - -0.5364839E-01 ( -1.460eV) - -0.9063522E-01 ( -2.466eV) - -0.1148749E+00 ( -3.126eV) - -0.1276837E+00 ( -3.474eV) - -0.1355300E+00 ( -3.688eV) - -0.1437762E+00 ( -3.912eV) - -0.1734238E+00 ( -4.719eV) - -0.2269848E+00 ( -6.177eV) - -0.2526818E+00 ( -6.876eV) - -0.2832222E+00 ( -7.707eV) - -0.3069244E+00 ( -8.352eV) - -0.3981802E+00 ( -10.835eV) - - Total PSPW energy : -0.2085017117E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307756E+01 - main loop : 0.124827E+02 - epilogue : 0.392470E-01 - total : 0.155995E+02 - cputime/step: 0.150394E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101252E+00 0.121991E-02 - dot products : 0.229336E+01 0.276309E-01 - geodesic : 0.239014E+01 0.287969E-01 - ffm_dgemm : 0.439735E+00 0.529801E-02 - fmf_dgemm : 0.179977E+01 0.216840E-01 - m_diagonalize : 0.421178E-01 0.507444E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293576E+00 0.353706E-02 - local pseudopotentials : 0.566006E-03 0.681935E-05 - non-local pseudopotentials : 0.289129E+01 0.348348E-01 - hartree potentials : 0.113468E-01 0.136709E-03 - ion-ion interaction : 0.118270E+01 0.142494E-01 - structure factors : 0.913737E-01 0.110089E-02 - phase factors : 0.629425E-04 0.758343E-06 - masking and packing : 0.429086E+00 0.516971E-02 - queue fft : 0.394195E+01 0.474934E-01 - queue fft (serial) : 0.214893E+01 0.258907E-01 - queue fft (message passing): 0.149502E+01 0.180122E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:33 2011 <<< -warning: line search expected E= -208.502149 found E= -208.501712 Backtracking to alpha= 0.50 - - -------- - Step 115 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.96617182 5.52386846 3.05409637 - 2 Si 14.0000 4.37002319 6.32691458 6.56247984 - 3 Si 14.0000 1.97383177 10.00636920 3.33273620 - 4 Si 14.0000 3.36236323 1.84441384 6.28384001 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.21705041 9.17125974 8.72311005 - 7 Mg 12.0000 4.11914460 2.67952330 0.89346616 - 8 O 8.0000 0.10874475 8.30760979 1.64273403 - 9 O 8.0000 5.22745026 3.54317324 7.97384217 - 10 O 8.0000 3.48469369 7.26616192 3.46523449 - 11 O 8.0000 1.85150132 4.58462112 6.15134172 - 12 O 8.0000 0.57226169 5.85776938 9.55692372 - 13 O 8.0000 4.76393332 5.99301366 0.05965249 - 14 O 8.0000 1.26507681 2.13110668 2.33353751 - 15 O 8.0000 4.07111820 9.71967636 7.28303869 - 16 O 8.0000 4.59547237 11.34216067 3.56276193 - 17 O 8.0000 0.74072264 0.50862236 6.05381428 - 18 O 8.0000 0.12375920 7.73670501 5.61099853 - 19 O 8.0000 5.21243581 4.11407802 4.00557767 - 20 H 1.0000 5.55732817 9.30087987 4.85702343 - 21 H 1.0000 -0.22113316 2.54990317 4.75955278 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.383 0.753 9.617 > - a= 6.720 b= 10.962 c= 9.745 - alpha= 85.566 beta= 98.067 gamma= 88.844 - omega= 708.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.383 0.753 9.617 > - reciprocal: b1=< 0.935 0.000 0.134 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.566 beta= 98.067 gamma= 88.844 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64220755 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019250E+03 -0.11984E-04 0.27872E-02 - 20 -0.2085019468E+03 -0.19660E-06 0.90763E-06 - 30 -0.2085019473E+03 -0.61464E-08 0.23583E-07 - 40 -0.2085019473E+03 -0.84371E-09 0.22468E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019473E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2423885139E+02 ( 0.50498E+00/electron) - hartree energy : 0.4590457509E+02 ( 0.95635E+00/electron) - exc-corr energy : -0.5250010449E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022160226E+03 ( -0.96293E+01/ion) - - kinetic (planewave) : 0.1474055249E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438601427E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3235777455E+01 ( -0.67412E-01/electron) - V_Coul (planewave) : 0.9180915017E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6787990354E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355634811E+00 - - orbital energies: - 0.7064822E+00 ( 19.225eV) - 0.6097024E+00 ( 16.591eV) - 0.5788191E+00 ( 15.751eV) - 0.5628459E+00 ( 15.316eV) - 0.5575332E+00 ( 15.171eV) - 0.5453021E+00 ( 14.839eV) - 0.5447938E+00 ( 14.825eV) - 0.5446551E+00 ( 14.821eV) - 0.5315884E+00 ( 14.465eV) - 0.5147329E+00 ( 14.007eV) - 0.5076113E+00 ( 13.813eV) - 0.4953361E+00 ( 13.479eV) - 0.4728484E+00 ( 12.867eV) - 0.4658134E+00 ( 12.676eV) - 0.4633633E+00 ( 12.609eV) - 0.4337072E+00 ( 11.802eV) - 0.4253534E+00 ( 11.575eV) - 0.4199928E+00 ( 11.429eV) - 0.4030448E+00 ( 10.967eV) - 0.3918534E+00 ( 10.663eV) - 0.3621934E+00 ( 9.856eV) - 0.3541239E+00 ( 9.636eV) - 0.3399309E+00 ( 9.250eV) - 0.3286538E+00 ( 8.943eV) - 0.3214322E+00 ( 8.747eV) - 0.3187997E+00 ( 8.675eV) - 0.3167999E+00 ( 8.621eV) - 0.2991539E+00 ( 8.140eV) - 0.2745474E+00 ( 7.471eV) - 0.2347751E+00 ( 6.389eV) - 0.2089276E+00 ( 5.685eV) - 0.2042889E+00 ( 5.559eV) - 0.1834163E+00 ( 4.991eV) - 0.1818961E+00 ( 4.950eV) - 0.1697895E+00 ( 4.620eV) - 0.1566515E+00 ( 4.263eV) - -0.5464499E-01 ( -1.487eV) - -0.9115254E-01 ( -2.480eV) - -0.1153186E+00 ( -3.138eV) - -0.1284617E+00 ( -3.496eV) - -0.1357221E+00 ( -3.693eV) - -0.1437645E+00 ( -3.912eV) - -0.1733546E+00 ( -4.717eV) - -0.2270117E+00 ( -6.177eV) - -0.2526570E+00 ( -6.875eV) - -0.2838210E+00 ( -7.723eV) - -0.3071783E+00 ( -8.359eV) - -0.3982468E+00 ( -10.837eV) - - Total PSPW energy : -0.2085019473E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00156 -0.00171 -0.00140 ) - 2 Si ( 0.00156 0.00171 0.00140 ) - 3 Si ( 0.00306 -0.00170 0.00193 ) - 4 Si ( -0.00306 0.00170 -0.00193 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00000 -0.00307 -0.00161 ) - 7 Mg ( 0.00000 0.00307 0.00161 ) - 8 O ( -0.00063 0.00339 0.00056 ) - 9 O ( 0.00063 -0.00339 -0.00056 ) - 10 O ( 0.00085 0.00846 0.00180 ) - 11 O ( -0.00085 -0.00846 -0.00180 ) - 12 O ( 0.00138 0.00519 0.00076 ) - 13 O ( -0.00138 -0.00519 -0.00076 ) - 14 O ( -0.00026 0.00665 0.00038 ) - 15 O ( 0.00026 -0.00665 -0.00038 ) - 16 O ( -0.00281 -0.00569 0.00294 ) - 17 O ( 0.00281 0.00569 -0.00294 ) - 18 O ( -0.00202 0.00029 -0.00089 ) - 19 O ( 0.00202 -0.00029 0.00089 ) - 20 H ( 0.00150 0.00054 0.00139 ) - 21 H ( -0.00150 -0.00054 -0.00139 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.225939E-01 - |F|/nion = 0.107590E-02 - max|Fatom|= 0.869670E-02 ( 0.447eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00078 -0.00498 0.00365 ) - ( -0.00993 0.00339 -0.01083 ) - ( 0.00543 -0.00964 0.00101 ) - =================================================== - |S| = 0.19743E-01 - pressure = 0.173E-02 au - = 0.508E+00 Mbar - = 0.508E+02 GPa - = 0.501E+06 atm - - - dE/da = 0.00058 - dE/db = 0.00339 - dE/dc = -0.00036 - dE/dalpha = 0.10678 - dE/dbeta = -0.03661 - dE/dgamma = 0.06982 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306778E+01 - main loop : 0.169473E+02 - epilogue : 0.357070E-01 - total : 0.200508E+02 - cputime/step: 0.209226E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.124270E+00 0.153420E-02 - dot products : 0.249851E+01 0.308458E-01 - geodesic : 0.241009E+01 0.297542E-01 - ffm_dgemm : 0.438798E+00 0.541726E-02 - fmf_dgemm : 0.179191E+01 0.221224E-01 - m_diagonalize : 0.424678E-01 0.524294E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286279E+00 0.353431E-02 - local pseudopotentials : 0.438666E-02 0.541563E-04 - non-local pseudopotentials : 0.318644E+01 0.393388E-01 - hartree potentials : 0.110857E-01 0.136861E-03 - ion-ion interaction : 0.212812E+01 0.262731E-01 - structure factors : 0.106100E+00 0.130988E-02 - phase factors : 0.548363E-04 0.676991E-06 - masking and packing : 0.436102E+00 0.538398E-02 - queue fft : 0.384677E+01 0.474910E-01 - queue fft (serial) : 0.209361E+01 0.258470E-01 - queue fft (message passing): 0.146234E+01 0.180536E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 115 -208.50194727 -1.0D-03 0.10678 0.03267 0.00066 0.00218 6785.9 - ok - - Taking step in negative mode 1 eval=-1.2D+01 grad= 1.1D-01 step=-9.2D-03 - Forcing step in negative mode 2 eval=-3.6D+00 grad= 8.1D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987435693303 48.00000000000000 1.2564306696560834E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.144 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.408 0.794 9.610 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.012 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.713 b= 10.960 c= 9.745 - alpha= 85.328 beta= 98.204 gamma= 88.774 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64194839 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084935018E+03 -0.63023E-05 0.67868E-03 - 20 -0.2084935125E+03 -0.91049E-07 0.28743E-06 - 30 -0.2084935128E+03 -0.48184E-08 0.50714E-08 - 40 -0.2084935128E+03 -0.85028E-09 0.21891E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084935128E+03 ( -0.99283E+01/ion) - total orbital energy: 0.2432811985E+02 ( 0.50684E+00/electron) - hartree energy : 0.4592124892E+02 ( 0.95669E+00/electron) - exc-corr energy : -0.5252163121E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2022865409E+03 ( -0.96327E+01/ion) - - kinetic (planewave) : 0.1474990539E+03 ( 0.30729E+01/electron) - V_local (planewave) : -0.1438561694E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3249474038E+01 ( -0.67697E-01/electron) - V_Coul (planewave) : 0.9184249783E+02 ( 0.19134E+01/electron) - V_xc. (planewave) : -0.6790778841E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8350625363E+00 - - orbital energies: - 0.7076077E+00 ( 19.255eV) - 0.6108678E+00 ( 16.623eV) - 0.5801419E+00 ( 15.787eV) - 0.5647172E+00 ( 15.367eV) - 0.5594872E+00 ( 15.225eV) - 0.5464302E+00 ( 14.869eV) - 0.5462977E+00 ( 14.866eV) - 0.5454251E+00 ( 14.842eV) - 0.5330861E+00 ( 14.506eV) - 0.5168350E+00 ( 14.064eV) - 0.5084664E+00 ( 13.836eV) - 0.4959992E+00 ( 13.497eV) - 0.4733154E+00 ( 12.880eV) - 0.4663659E+00 ( 12.691eV) - 0.4643005E+00 ( 12.634eV) - 0.4346502E+00 ( 11.828eV) - 0.4262043E+00 ( 11.598eV) - 0.4214343E+00 ( 11.468eV) - 0.4041873E+00 ( 10.999eV) - 0.3928861E+00 ( 10.691eV) - 0.3633126E+00 ( 9.886eV) - 0.3546736E+00 ( 9.651eV) - 0.3413342E+00 ( 9.288eV) - 0.3301890E+00 ( 8.985eV) - 0.3217700E+00 ( 8.756eV) - 0.3196447E+00 ( 8.698eV) - 0.3179538E+00 ( 8.652eV) - 0.2997182E+00 ( 8.156eV) - 0.2755659E+00 ( 7.499eV) - 0.2358124E+00 ( 6.417eV) - 0.2093419E+00 ( 5.697eV) - 0.2049593E+00 ( 5.577eV) - 0.1839126E+00 ( 5.005eV) - 0.1832135E+00 ( 4.986eV) - 0.1697115E+00 ( 4.618eV) - 0.1567826E+00 ( 4.266eV) - -0.5340595E-01 ( -1.453eV) - -0.8946684E-01 ( -2.435eV) - -0.1142294E+00 ( -3.108eV) - -0.1271683E+00 ( -3.460eV) - -0.1347930E+00 ( -3.668eV) - -0.1430292E+00 ( -3.892eV) - -0.1731603E+00 ( -4.712eV) - -0.2262113E+00 ( -6.156eV) - -0.2520597E+00 ( -6.859eV) - -0.2840972E+00 ( -7.731eV) - -0.3067490E+00 ( -8.347eV) - -0.3981711E+00 ( -10.835eV) - - Total PSPW energy : -0.2084935128E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308398E+01 - main loop : 0.120501E+02 - epilogue : 0.386641E-01 - total : 0.151728E+02 - cputime/step: 0.148767E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.987742E-01 0.121943E-02 - dot products : 0.219511E+01 0.271001E-01 - geodesic : 0.221348E+01 0.273270E-01 - ffm_dgemm : 0.436193E+00 0.538510E-02 - fmf_dgemm : 0.174162E+01 0.215015E-01 - m_diagonalize : 0.426040E-01 0.525975E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286352E+00 0.353521E-02 - local pseudopotentials : 0.584841E-03 0.722026E-05 - non-local pseudopotentials : 0.280397E+01 0.346169E-01 - hartree potentials : 0.110426E-01 0.136328E-03 - ion-ion interaction : 0.118222E+01 0.145953E-01 - structure factors : 0.902283E-01 0.111393E-02 - phase factors : 0.638962E-04 0.788842E-06 - masking and packing : 0.409091E+00 0.505051E-02 - queue fft : 0.381229E+01 0.470653E-01 - queue fft (serial) : 0.207420E+01 0.256074E-01 - queue fft (message passing): 0.144352E+01 0.178212E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:08 2011 <<< - Line search: - step= 0.90 grad=-9.6D-04 hess= 1.1D-02 energy= -208.493513 mode=bracket - new step= 0.04 predicted energy= -208.501967 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.384 0.755 9.616 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.555 beta= 98.073 gamma= 88.840 - omega= 708.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64219526 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019749E+03 -0.67127E-05 0.63368E-03 - 20 -0.2085019864E+03 -0.93031E-07 0.31681E-06 - 30 -0.2085019867E+03 -0.44235E-08 0.49678E-08 - 40 -0.2085019867E+03 -0.80121E-09 0.21477E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019867E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2424287721E+02 ( 0.50506E+00/electron) - hartree energy : 0.4590570202E+02 ( 0.95637E+00/electron) - exc-corr energy : -0.5250118177E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022192822E+03 ( -0.96295E+01/ion) - - kinetic (planewave) : 0.1474110227E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438610855E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3237161927E+01 ( -0.67441E-01/electron) - V_Coul (planewave) : 0.9181140404E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788130215E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355423037E+00 - - orbital energies: - 0.7065364E+00 ( 19.226eV) - 0.6097578E+00 ( 16.592eV) - 0.5788713E+00 ( 15.752eV) - 0.5629237E+00 ( 15.318eV) - 0.5576063E+00 ( 15.173eV) - 0.5453570E+00 ( 14.840eV) - 0.5448594E+00 ( 14.826eV) - 0.5446934E+00 ( 14.822eV) - 0.5316571E+00 ( 14.467eV) - 0.5148257E+00 ( 14.009eV) - 0.5076484E+00 ( 13.814eV) - 0.4953745E+00 ( 13.480eV) - 0.4728706E+00 ( 12.868eV) - 0.4658404E+00 ( 12.676eV) - 0.4634040E+00 ( 12.610eV) - 0.4337477E+00 ( 11.803eV) - 0.4253848E+00 ( 11.575eV) - 0.4200540E+00 ( 11.430eV) - 0.4030901E+00 ( 10.969eV) - 0.3919002E+00 ( 10.664eV) - 0.3622389E+00 ( 9.857eV) - 0.3541421E+00 ( 9.637eV) - 0.3399952E+00 ( 9.252eV) - 0.3287260E+00 ( 8.945eV) - 0.3214445E+00 ( 8.747eV) - 0.3188362E+00 ( 8.676eV) - 0.3168553E+00 ( 8.622eV) - 0.2991791E+00 ( 8.141eV) - 0.2745879E+00 ( 7.472eV) - 0.2348236E+00 ( 6.390eV) - 0.2089456E+00 ( 5.686eV) - 0.2043150E+00 ( 5.560eV) - 0.1834424E+00 ( 4.992eV) - 0.1819548E+00 ( 4.951eV) - 0.1697812E+00 ( 4.620eV) - 0.1566574E+00 ( 4.263eV) - -0.5458288E-01 ( -1.485eV) - -0.9107127E-01 ( -2.478eV) - -0.1152630E+00 ( -3.136eV) - -0.1283967E+00 ( -3.494eV) - -0.1356760E+00 ( -3.692eV) - -0.1437280E+00 ( -3.911eV) - -0.1733427E+00 ( -4.717eV) - -0.2269728E+00 ( -6.176eV) - -0.2526265E+00 ( -6.874eV) - -0.2838329E+00 ( -7.724eV) - -0.3071549E+00 ( -8.358eV) - -0.3982417E+00 ( -10.837eV) - - Total PSPW energy : -0.2085019867E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308129E+01 - main loop : 0.122375E+02 - epilogue : 0.389080E-01 - total : 0.153577E+02 - cputime/step: 0.151081E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100117E+00 0.123601E-02 - dot products : 0.220681E+01 0.272446E-01 - geodesic : 0.238786E+01 0.294797E-01 - ffm_dgemm : 0.445802E+00 0.550373E-02 - fmf_dgemm : 0.179796E+01 0.221970E-01 - m_diagonalize : 0.429654E-01 0.530437E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286963E+00 0.354276E-02 - local pseudopotentials : 0.546932E-03 0.675225E-05 - non-local pseudopotentials : 0.272985E+01 0.337019E-01 - hartree potentials : 0.108197E-01 0.133576E-03 - ion-ion interaction : 0.118291E+01 0.146038E-01 - structure factors : 0.885313E-01 0.109298E-02 - phase factors : 0.641346E-04 0.791785E-06 - masking and packing : 0.434898E+00 0.536912E-02 - queue fft : 0.390220E+01 0.481753E-01 - queue fft (serial) : 0.211254E+01 0.260808E-01 - queue fft (message passing): 0.150058E+01 0.185256E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:24 2011 <<< - - -------- - Step 116 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.96559456 5.52455956 3.05397055 - 2 Si 14.0000 4.36909497 6.32838415 6.56229217 - 3 Si 14.0000 1.97337220 10.00698344 3.33264916 - 4 Si 14.0000 3.36131734 1.84596027 6.28361356 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.21577132 9.17288159 8.72267237 - 7 Mg 12.0000 4.11891821 2.68006212 0.89359035 - 8 O 8.0000 0.10853821 8.30788437 1.64276361 - 9 O 8.0000 5.22615132 3.54505933 7.97349911 - 10 O 8.0000 3.48404737 7.26717963 3.46524918 - 11 O 8.0000 1.85064217 4.58576407 6.15101354 - 12 O 8.0000 0.57098853 5.85968544 9.55662502 - 13 O 8.0000 4.76370100 5.99325827 0.05963770 - 14 O 8.0000 1.26468103 2.13173844 2.33348534 - 15 O 8.0000 4.07000850 9.72120526 7.28277738 - 16 O 8.0000 4.59472118 11.34293201 3.56279375 - 17 O 8.0000 0.73996835 0.51001170 6.05346897 - 18 O 8.0000 0.12298558 7.73786882 5.61078075 - 19 O 8.0000 5.21170395 4.11507488 4.00548198 - 20 H 1.0000 5.55660608 9.30213705 4.85698884 - 21 H 1.0000 -0.22191655 2.55080666 4.75927388 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.384 0.755 9.616 > - a= 6.720 b= 10.962 c= 9.745 - alpha= 85.555 beta= 98.073 gamma= 88.840 - omega= 708.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:24 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.136 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.384 0.755 9.616 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.555 beta= 98.073 gamma= 88.840 - omega= 708.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64219526 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019867E+03 -0.34895E-09 0.32313E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019867E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2424287780E+02 ( 0.50506E+00/electron) - hartree energy : 0.4590570262E+02 ( 0.95637E+00/electron) - exc-corr energy : -0.5250118177E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022192822E+03 ( -0.96295E+01/ion) - - kinetic (planewave) : 0.1474110232E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438610855E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3237162960E+01 ( -0.67441E-01/electron) - V_Coul (planewave) : 0.9181140525E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788130216E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355423002E+00 - - orbital energies: - 0.7065364E+00 ( 19.226eV) - 0.6097578E+00 ( 16.592eV) - 0.5788713E+00 ( 15.752eV) - 0.5629237E+00 ( 15.318eV) - 0.5576063E+00 ( 15.173eV) - 0.5453570E+00 ( 14.840eV) - 0.5448594E+00 ( 14.826eV) - 0.5446934E+00 ( 14.822eV) - 0.5316571E+00 ( 14.467eV) - 0.5148257E+00 ( 14.009eV) - 0.5076484E+00 ( 13.814eV) - 0.4953745E+00 ( 13.480eV) - 0.4728706E+00 ( 12.868eV) - 0.4658405E+00 ( 12.676eV) - 0.4634040E+00 ( 12.610eV) - 0.4337477E+00 ( 11.803eV) - 0.4253848E+00 ( 11.575eV) - 0.4200540E+00 ( 11.430eV) - 0.4030901E+00 ( 10.969eV) - 0.3919002E+00 ( 10.664eV) - 0.3622389E+00 ( 9.857eV) - 0.3541421E+00 ( 9.637eV) - 0.3399952E+00 ( 9.252eV) - 0.3287260E+00 ( 8.945eV) - 0.3214445E+00 ( 8.747eV) - 0.3188362E+00 ( 8.676eV) - 0.3168553E+00 ( 8.622eV) - 0.2991791E+00 ( 8.141eV) - 0.2745879E+00 ( 7.472eV) - 0.2348236E+00 ( 6.390eV) - 0.2089456E+00 ( 5.686eV) - 0.2043150E+00 ( 5.560eV) - 0.1834424E+00 ( 4.992eV) - 0.1819548E+00 ( 4.951eV) - 0.1697813E+00 ( 4.620eV) - 0.1566574E+00 ( 4.263eV) - -0.5458286E-01 ( -1.485eV) - -0.9107127E-01 ( -2.478eV) - -0.1152630E+00 ( -3.136eV) - -0.1283967E+00 ( -3.494eV) - -0.1356760E+00 ( -3.692eV) - -0.1437280E+00 ( -3.911eV) - -0.1733427E+00 ( -4.717eV) - -0.2269727E+00 ( -6.176eV) - -0.2526265E+00 ( -6.874eV) - -0.2838329E+00 ( -7.724eV) - -0.3071549E+00 ( -8.358eV) - -0.3982417E+00 ( -10.837eV) - - Total PSPW energy : -0.2085019867E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00150 -0.00172 -0.00142 ) - 2 Si ( 0.00150 0.00172 0.00142 ) - 3 Si ( 0.00303 -0.00161 0.00201 ) - 4 Si ( -0.00303 0.00161 -0.00201 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00002 -0.00297 -0.00157 ) - 7 Mg ( 0.00002 0.00297 0.00157 ) - 8 O ( -0.00069 0.00338 0.00050 ) - 9 O ( 0.00069 -0.00338 -0.00050 ) - 10 O ( 0.00085 0.00823 0.00175 ) - 11 O ( -0.00085 -0.00823 -0.00175 ) - 12 O ( 0.00137 0.00524 0.00079 ) - 13 O ( -0.00137 -0.00524 -0.00079 ) - 14 O ( -0.00030 0.00662 0.00031 ) - 15 O ( 0.00030 -0.00662 -0.00031 ) - 16 O ( -0.00274 -0.00555 0.00285 ) - 17 O ( 0.00274 0.00555 -0.00285 ) - 18 O ( -0.00192 0.00022 -0.00085 ) - 19 O ( 0.00192 -0.00022 0.00085 ) - 20 H ( 0.00147 0.00059 0.00135 ) - 21 H ( -0.00147 -0.00059 -0.00135 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.222382E-01 - |F|/nion = 0.105896E-02 - max|Fatom|= 0.845971E-02 ( 0.435eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00040 -0.00488 0.00345 ) - ( -0.00973 0.00317 -0.01047 ) - ( 0.00509 -0.00930 0.00078 ) - =================================================== - |S| = 0.19062E-01 - pressure = 0.145E-02 au - = 0.427E+00 Mbar - = 0.427E+02 GPa - = 0.422E+06 atm - - - dE/da = 0.00021 - dE/db = 0.00317 - dE/dc = -0.00053 - dE/dalpha = 0.10303 - dE/dbeta = -0.03434 - dE/dgamma = 0.06821 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224746E+00 - main loop : 0.552954E+01 - epilogue : 0.357640E-01 - total : 0.579005E+01 - cputime/step: 0.138238E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342112E-01 0.855279E-02 - dot products : 0.322196E+00 0.805489E-01 - geodesic : 0.448384E-01 0.112096E-01 - ffm_dgemm : 0.145659E-01 0.364149E-02 - fmf_dgemm : 0.425839E-01 0.106460E-01 - m_diagonalize : 0.253296E-02 0.633240E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141649E-01 0.354123E-02 - local pseudopotentials : 0.515652E-02 0.128913E-02 - non-local pseudopotentials : 0.508759E+00 0.127190E+00 - hartree potentials : 0.571489E-03 0.142872E-03 - ion-ion interaction : 0.124104E+01 0.310261E+00 - structure factors : 0.315433E-01 0.788581E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.505857E-01 0.126464E-01 - queue fft : 0.197525E+00 0.493812E-01 - queue fft (serial) : 0.104457E+00 0.261143E-01 - queue fft (message passing): 0.787618E-01 0.196905E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:30 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 116 -208.50198668 -3.9D-05 0.10303 0.03201 0.00005 0.00034 6822.2 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990971608947 48.00000000000000 9.0283910530786216E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.147 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.408 0.796 9.610 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.013 0.573 -0.049 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.315 beta= 98.201 gamma= 88.749 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253528 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084970583E+03 -0.52654E-05 0.32584E-03 - 20 -0.2084970672E+03 -0.70706E-07 0.21838E-06 - 30 -0.2084970674E+03 -0.21872E-08 0.41663E-08 - 40 -0.2084970674E+03 -0.84141E-09 0.52482E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084970674E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2428176019E+02 ( 0.50587E+00/electron) - hartree energy : 0.4589334161E+02 ( 0.95611E+00/electron) - exc-corr energy : -0.5251013919E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022680916E+03 ( -0.96318E+01/ion) - - kinetic (planewave) : 0.1474490251E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1438170114E+03 ( -0.29962E+01/electron) - V_nl (planewave) : -0.3244191901E+01 ( -0.67587E-01/electron) - V_Coul (planewave) : 0.9178668323E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6789274482E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8353209851E+00 - - orbital energies: - 0.7067031E+00 ( 19.231eV) - 0.6104689E+00 ( 16.612eV) - 0.5793887E+00 ( 15.766eV) - 0.5638454E+00 ( 15.343eV) - 0.5586005E+00 ( 15.200eV) - 0.5459970E+00 ( 14.857eV) - 0.5456306E+00 ( 14.847eV) - 0.5448624E+00 ( 14.827eV) - 0.5324601E+00 ( 14.489eV) - 0.5160000E+00 ( 14.041eV) - 0.5079795E+00 ( 13.823eV) - 0.4954783E+00 ( 13.483eV) - 0.4728646E+00 ( 12.867eV) - 0.4659928E+00 ( 12.680eV) - 0.4637507E+00 ( 12.619eV) - 0.4342674E+00 ( 11.817eV) - 0.4258681E+00 ( 11.589eV) - 0.4208780E+00 ( 11.453eV) - 0.4034383E+00 ( 10.978eV) - 0.3923203E+00 ( 10.676eV) - 0.3628212E+00 ( 9.873eV) - 0.3539856E+00 ( 9.633eV) - 0.3407175E+00 ( 9.271eV) - 0.3295306E+00 ( 8.967eV) - 0.3212616E+00 ( 8.742eV) - 0.3190295E+00 ( 8.681eV) - 0.3175511E+00 ( 8.641eV) - 0.2993451E+00 ( 8.146eV) - 0.2751356E+00 ( 7.487eV) - 0.2352035E+00 ( 6.400eV) - 0.2090675E+00 ( 5.689eV) - 0.2047621E+00 ( 5.572eV) - 0.1837692E+00 ( 5.001eV) - 0.1827290E+00 ( 4.972eV) - 0.1695675E+00 ( 4.614eV) - 0.1566998E+00 ( 4.264eV) - -0.5438934E-01 ( -1.480eV) - -0.9027541E-01 ( -2.457eV) - -0.1148034E+00 ( -3.124eV) - -0.1278846E+00 ( -3.480eV) - -0.1352214E+00 ( -3.680eV) - -0.1436658E+00 ( -3.909eV) - -0.1732767E+00 ( -4.715eV) - -0.2264896E+00 ( -6.163eV) - -0.2523427E+00 ( -6.867eV) - -0.2837946E+00 ( -7.723eV) - -0.3067880E+00 ( -8.348eV) - -0.3981592E+00 ( -10.835eV) - - Total PSPW energy : -0.2084970674E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308717E+01 - main loop : 0.113380E+02 - epilogue : 0.352881E-01 - total : 0.144605E+02 - cputime/step: 0.149184E+00 ( 76 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.942028E-01 0.123951E-02 - dot products : 0.203862E+01 0.268240E-01 - geodesic : 0.201647E+01 0.265325E-01 - ffm_dgemm : 0.403376E+00 0.530758E-02 - fmf_dgemm : 0.160118E+01 0.210681E-01 - m_diagonalize : 0.393255E-01 0.517440E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.269368E+00 0.354431E-02 - local pseudopotentials : 0.555038E-03 0.730314E-05 - non-local pseudopotentials : 0.263405E+01 0.346586E-01 - hartree potentials : 0.104809E-01 0.137906E-03 - ion-ion interaction : 0.118220E+01 0.155552E-01 - structure factors : 0.871761E-01 0.114705E-02 - phase factors : 0.581741E-04 0.765449E-06 - masking and packing : 0.386599E+00 0.508682E-02 - queue fft : 0.359904E+01 0.473558E-01 - queue fft (serial) : 0.194668E+01 0.256142E-01 - queue fft (message passing): 0.137793E+01 0.181306E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:44 2011 <<< - Line search: - step= 0.90 grad=-7.7D-04 hess= 6.9D-03 energy= -208.497067 mode=bracket - new step= 0.06 predicted energy= -208.502008 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996506892569 48.00000000000001 3.4931074310406984E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.137 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.386 0.758 9.616 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.540 beta= 98.081 gamma= 88.835 - omega= 708.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64221585 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085020200E+03 -0.48477E-05 0.29744E-03 - 20 -0.2085020282E+03 -0.64311E-07 0.20372E-06 - 30 -0.2085020283E+03 -0.18770E-08 0.36187E-08 - 40 -0.2085020283E+03 -0.72068E-09 0.45850E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085020283E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2424516913E+02 ( 0.50511E+00/electron) - hartree energy : 0.4590523298E+02 ( 0.95636E+00/electron) - exc-corr energy : -0.5250178445E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022222553E+03 ( -0.96296E+01/ion) - - kinetic (planewave) : 0.1474141429E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438593128E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3238051657E+01 ( -0.67459E-01/electron) - V_Coul (planewave) : 0.9181046596E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788207527E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355302371E+00 - - orbital energies: - 0.7065468E+00 ( 19.226eV) - 0.6098000E+00 ( 16.594eV) - 0.5788914E+00 ( 15.753eV) - 0.5629687E+00 ( 15.319eV) - 0.5576453E+00 ( 15.174eV) - 0.5453942E+00 ( 14.841eV) - 0.5449030E+00 ( 14.828eV) - 0.5447107E+00 ( 14.822eV) - 0.5317076E+00 ( 14.469eV) - 0.5148915E+00 ( 14.011eV) - 0.5076657E+00 ( 13.814eV) - 0.4953878E+00 ( 13.480eV) - 0.4728783E+00 ( 12.868eV) - 0.4658543E+00 ( 12.677eV) - 0.4634239E+00 ( 12.611eV) - 0.4337762E+00 ( 11.804eV) - 0.4254073E+00 ( 11.576eV) - 0.4200996E+00 ( 11.432eV) - 0.4031014E+00 ( 10.969eV) - 0.3919263E+00 ( 10.665eV) - 0.3622644E+00 ( 9.858eV) - 0.3541278E+00 ( 9.636eV) - 0.3400415E+00 ( 9.253eV) - 0.3287779E+00 ( 8.947eV) - 0.3214281E+00 ( 8.747eV) - 0.3188488E+00 ( 8.676eV) - 0.3168984E+00 ( 8.623eV) - 0.2991903E+00 ( 8.141eV) - 0.2746138E+00 ( 7.473eV) - 0.2348479E+00 ( 6.391eV) - 0.2089565E+00 ( 5.686eV) - 0.2043398E+00 ( 5.560eV) - 0.1834652E+00 ( 4.992eV) - 0.1820008E+00 ( 4.953eV) - 0.1697669E+00 ( 4.620eV) - 0.1566626E+00 ( 4.263eV) - -0.5456464E-01 ( -1.485eV) - -0.9101961E-01 ( -2.477eV) - -0.1152306E+00 ( -3.136eV) - -0.1283623E+00 ( -3.493eV) - -0.1356459E+00 ( -3.691eV) - -0.1437233E+00 ( -3.911eV) - -0.1733376E+00 ( -4.717eV) - -0.2269423E+00 ( -6.175eV) - -0.2526073E+00 ( -6.874eV) - -0.2838302E+00 ( -7.723eV) - -0.3071277E+00 ( -8.357eV) - -0.3982348E+00 ( -10.837eV) - - Total PSPW energy : -0.2085020283E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308442E+01 - main loop : 0.114922E+02 - epilogue : 0.393510E-01 - total : 0.146159E+02 - cputime/step: 0.149249E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.949609E-01 0.123326E-02 - dot products : 0.203988E+01 0.264919E-01 - geodesic : 0.205118E+01 0.266387E-01 - ffm_dgemm : 0.400462E+00 0.520081E-02 - fmf_dgemm : 0.164915E+01 0.214175E-01 - m_diagonalize : 0.389016E-01 0.505215E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272743E+00 0.354211E-02 - local pseudopotentials : 0.590086E-03 0.766345E-05 - non-local pseudopotentials : 0.266800E+01 0.346493E-01 - hartree potentials : 0.106537E-01 0.138360E-03 - ion-ion interaction : 0.118246E+01 0.153566E-01 - structure factors : 0.879655E-01 0.114241E-02 - phase factors : 0.648499E-04 0.842206E-06 - masking and packing : 0.396558E+00 0.515010E-02 - queue fft : 0.365449E+01 0.474609E-01 - queue fft (serial) : 0.198944E+01 0.258369E-01 - queue fft (message passing): 0.138877E+01 0.180360E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:59 2011 <<< - - -------- - Step 117 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.96507863 5.52546762 3.05382688 - 2 Si 14.0000 4.36814832 6.33054535 6.56202973 - 3 Si 14.0000 1.97290071 10.00796900 3.33251872 - 4 Si 14.0000 3.36032623 1.84804396 6.28333789 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.21440479 9.17526175 8.72224599 - 7 Mg 12.0000 4.11882215 2.68075122 0.89361062 - 8 O 8.0000 0.10829141 8.30826753 1.64273443 - 9 O 8.0000 5.22493553 3.54774544 7.97312218 - 10 O 8.0000 3.48352103 7.26847475 3.46516371 - 11 O 8.0000 1.84970591 4.58753822 6.15069290 - 12 O 8.0000 0.56953861 5.86233388 9.55622408 - 13 O 8.0000 4.76368834 5.99367909 0.05963253 - 14 O 8.0000 1.26430658 2.13252847 2.33339856 - 15 O 8.0000 4.06892036 9.72348450 7.28245805 - 16 O 8.0000 4.59415175 11.34422405 3.56268445 - 17 O 8.0000 0.73907520 0.51178892 6.05317216 - 18 O 8.0000 0.12211759 7.73937934 5.61053287 - 19 O 8.0000 5.21110936 4.11663363 4.00532375 - 20 H 1.0000 5.55595098 9.30396056 4.85683619 - 21 H 1.0000 -0.22272403 2.55205241 4.75902042 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.719 0.137 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.386 0.758 9.616 > - a= 6.720 b= 10.962 c= 9.745 - alpha= 85.540 beta= 98.081 gamma= 88.835 - omega= 708.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.137 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.386 0.758 9.616 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.540 beta= 98.081 gamma= 88.835 - omega= 708.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64221585 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085020283E+03 -0.30171E-09 0.30243E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085020283E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2424516962E+02 ( 0.50511E+00/electron) - hartree energy : 0.4590523354E+02 ( 0.95636E+00/electron) - exc-corr energy : -0.5250178463E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022222553E+03 ( -0.96296E+01/ion) - - kinetic (planewave) : 0.1474141444E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438593139E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3238052421E+01 ( -0.67459E-01/electron) - V_Coul (planewave) : 0.9181046708E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788207552E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355302354E+00 - - orbital energies: - 0.7065469E+00 ( 19.226eV) - 0.6098000E+00 ( 16.594eV) - 0.5788914E+00 ( 15.753eV) - 0.5629688E+00 ( 15.319eV) - 0.5576453E+00 ( 15.174eV) - 0.5453942E+00 ( 14.841eV) - 0.5449030E+00 ( 14.828eV) - 0.5447107E+00 ( 14.822eV) - 0.5317076E+00 ( 14.469eV) - 0.5148915E+00 ( 14.011eV) - 0.5076657E+00 ( 13.814eV) - 0.4953878E+00 ( 13.480eV) - 0.4728783E+00 ( 12.868eV) - 0.4658543E+00 ( 12.677eV) - 0.4634239E+00 ( 12.611eV) - 0.4337762E+00 ( 11.804eV) - 0.4254073E+00 ( 11.576eV) - 0.4200996E+00 ( 11.432eV) - 0.4031014E+00 ( 10.969eV) - 0.3919263E+00 ( 10.665eV) - 0.3622644E+00 ( 9.858eV) - 0.3541278E+00 ( 9.636eV) - 0.3400415E+00 ( 9.253eV) - 0.3287779E+00 ( 8.947eV) - 0.3214281E+00 ( 8.747eV) - 0.3188488E+00 ( 8.676eV) - 0.3168984E+00 ( 8.623eV) - 0.2991903E+00 ( 8.141eV) - 0.2746138E+00 ( 7.473eV) - 0.2348479E+00 ( 6.391eV) - 0.2089565E+00 ( 5.686eV) - 0.2043398E+00 ( 5.560eV) - 0.1834652E+00 ( 4.992eV) - 0.1820008E+00 ( 4.953eV) - 0.1697669E+00 ( 4.620eV) - 0.1566626E+00 ( 4.263eV) - -0.5456466E-01 ( -1.485eV) - -0.9101957E-01 ( -2.477eV) - -0.1152306E+00 ( -3.136eV) - -0.1283623E+00 ( -3.493eV) - -0.1356459E+00 ( -3.691eV) - -0.1437233E+00 ( -3.911eV) - -0.1733376E+00 ( -4.717eV) - -0.2269422E+00 ( -6.175eV) - -0.2526073E+00 ( -6.874eV) - -0.2838302E+00 ( -7.723eV) - -0.3071277E+00 ( -8.357eV) - -0.3982348E+00 ( -10.837eV) - - Total PSPW energy : -0.2085020283E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00149 -0.00174 -0.00143 ) - 2 Si ( 0.00149 0.00174 0.00143 ) - 3 Si ( 0.00304 -0.00156 0.00213 ) - 4 Si ( -0.00304 0.00156 -0.00213 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00002 -0.00289 -0.00155 ) - 7 Mg ( 0.00002 0.00289 0.00155 ) - 8 O ( -0.00075 0.00336 0.00046 ) - 9 O ( 0.00075 -0.00336 -0.00046 ) - 10 O ( 0.00082 0.00816 0.00169 ) - 11 O ( -0.00082 -0.00816 -0.00169 ) - 12 O ( 0.00136 0.00530 0.00080 ) - 13 O ( -0.00136 -0.00530 -0.00080 ) - 14 O ( -0.00033 0.00663 0.00025 ) - 15 O ( 0.00033 -0.00663 -0.00025 ) - 16 O ( -0.00274 -0.00554 0.00282 ) - 17 O ( 0.00274 0.00554 -0.00282 ) - 18 O ( -0.00190 0.00022 -0.00082 ) - 19 O ( 0.00190 -0.00022 0.00082 ) - 20 H ( 0.00146 0.00064 0.00132 ) - 21 H ( -0.00146 -0.00064 -0.00132 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.221783E-01 - |F|/nion = 0.105611E-02 - max|Fatom|= 0.837075E-02 ( 0.430eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00041 -0.00468 0.00319 ) - ( -0.00933 0.00296 -0.00997 ) - ( 0.00469 -0.00885 0.00057 ) - =================================================== - |S| = 0.18113E-01 - pressure = 0.131E-02 au - = 0.386E+00 Mbar - = 0.386E+02 GPa - = 0.381E+06 atm - - - dE/da = 0.00022 - dE/db = 0.00296 - dE/dc = -0.00067 - dE/dalpha = 0.09796 - dE/dbeta = -0.03162 - dE/dgamma = 0.06531 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224884E+00 - main loop : 0.553218E+01 - epilogue : 0.358021E-01 - total : 0.579287E+01 - cputime/step: 0.138305E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.352609E-01 0.881523E-02 - dot products : 0.308383E+00 0.770957E-01 - geodesic : 0.446913E-01 0.111728E-01 - ffm_dgemm : 0.142398E-01 0.355995E-02 - fmf_dgemm : 0.420127E-01 0.105032E-01 - m_diagonalize : 0.245118E-02 0.612795E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141850E-01 0.354624E-02 - local pseudopotentials : 0.519300E-02 0.129825E-02 - non-local pseudopotentials : 0.494561E+00 0.123640E+00 - hartree potentials : 0.590801E-03 0.147700E-03 - ion-ion interaction : 0.124131E+01 0.310328E+00 - structure factors : 0.315318E-01 0.788295E-02 - phase factors : 0.679493E-04 0.169873E-04 - masking and packing : 0.517335E-01 0.129334E-01 - queue fft : 0.196768E+00 0.491919E-01 - queue fft (serial) : 0.104282E+00 0.260705E-01 - queue fft (message passing): 0.782769E-01 0.195692E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 117 -208.50202835 -4.2D-05 0.09796 0.03157 0.00004 0.00026 6857.1 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990992141792 48.00000000000000 9.0078582076102975E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.149 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.407 0.801 9.609 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.283 beta= 98.197 gamma= 88.730 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64256050 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084997690E+03 -0.61152E-05 0.37108E-03 - 20 -0.2084997794E+03 -0.82107E-07 0.25171E-06 - 30 -0.2084997796E+03 -0.28411E-08 0.43176E-08 - 40 -0.2084997796E+03 -0.85568E-09 0.95860E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084997796E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2428515681E+02 ( 0.50594E+00/electron) - hartree energy : 0.4589704209E+02 ( 0.95619E+00/electron) - exc-corr energy : -0.5251189927E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022710241E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474635541E+03 ( 0.30722E+01/electron) - V_local (planewave) : -0.1438258212E+03 ( -0.29964E+01/electron) - V_nl (planewave) : -0.3251631180E+01 ( -0.67742E-01/electron) - V_Coul (planewave) : 0.9179408417E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6789502910E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353141768E+00 - - orbital energies: - 0.7067124E+00 ( 19.231eV) - 0.6105536E+00 ( 16.614eV) - 0.5795008E+00 ( 15.769eV) - 0.5639359E+00 ( 15.346eV) - 0.5587234E+00 ( 15.204eV) - 0.5459629E+00 ( 14.857eV) - 0.5457522E+00 ( 14.851eV) - 0.5448656E+00 ( 14.827eV) - 0.5323643E+00 ( 14.486eV) - 0.5161867E+00 ( 14.046eV) - 0.5080288E+00 ( 13.824eV) - 0.4955187E+00 ( 13.484eV) - 0.4727512E+00 ( 12.864eV) - 0.4660269E+00 ( 12.681eV) - 0.4637514E+00 ( 12.619eV) - 0.4342053E+00 ( 11.815eV) - 0.4258800E+00 ( 11.589eV) - 0.4209151E+00 ( 11.454eV) - 0.4034456E+00 ( 10.978eV) - 0.3923780E+00 ( 10.677eV) - 0.3628667E+00 ( 9.874eV) - 0.3539657E+00 ( 9.632eV) - 0.3408120E+00 ( 9.274eV) - 0.3296107E+00 ( 8.969eV) - 0.3212141E+00 ( 8.741eV) - 0.3190766E+00 ( 8.683eV) - 0.3176142E+00 ( 8.643eV) - 0.2992988E+00 ( 8.144eV) - 0.2751356E+00 ( 7.487eV) - 0.2352798E+00 ( 6.402eV) - 0.2090439E+00 ( 5.688eV) - 0.2048114E+00 ( 5.573eV) - 0.1838203E+00 ( 5.002eV) - 0.1828151E+00 ( 4.975eV) - 0.1694979E+00 ( 4.612eV) - 0.1566547E+00 ( 4.263eV) - -0.5438148E-01 ( -1.480eV) - -0.9012763E-01 ( -2.453eV) - -0.1146641E+00 ( -3.120eV) - -0.1277940E+00 ( -3.477eV) - -0.1351358E+00 ( -3.677eV) - -0.1436331E+00 ( -3.908eV) - -0.1732289E+00 ( -4.714eV) - -0.2264264E+00 ( -6.161eV) - -0.2522911E+00 ( -6.865eV) - -0.2838041E+00 ( -7.723eV) - -0.3067637E+00 ( -8.348eV) - -0.3981476E+00 ( -10.834eV) - - Total PSPW energy : -0.2084997796E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308450E+01 - main loop : 0.114642E+02 - epilogue : 0.356421E-01 - total : 0.145844E+02 - cputime/step: 0.150845E+00 ( 76 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.936296E-01 0.123197E-02 - dot products : 0.204845E+01 0.269532E-01 - geodesic : 0.208201E+01 0.273949E-01 - ffm_dgemm : 0.412870E+00 0.543250E-02 - fmf_dgemm : 0.167876E+01 0.220889E-01 - m_diagonalize : 0.403192E-01 0.530516E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.269419E+00 0.354499E-02 - local pseudopotentials : 0.733852E-03 0.965595E-05 - non-local pseudopotentials : 0.267810E+01 0.352382E-01 - hartree potentials : 0.106072E-01 0.139569E-03 - ion-ion interaction : 0.118301E+01 0.155659E-01 - structure factors : 0.888984E-01 0.116972E-02 - phase factors : 0.610352E-04 0.803094E-06 - masking and packing : 0.387044E+00 0.509268E-02 - queue fft : 0.359321E+01 0.472791E-01 - queue fft (serial) : 0.195699E+01 0.257498E-01 - queue fft (message passing): 0.136175E+01 0.179178E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:19 2011 <<< - Line search: - step= 1.00 grad=-7.1D-04 hess= 3.0D-03 energy= -208.499780 mode=bracket - new step= 0.12 predicted energy= -208.502071 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991617550273 48.00000000000000 8.3824497266959952E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.138 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.388 0.763 9.615 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.509 beta= 98.095 gamma= 88.822 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225648 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085021011E+03 -0.48593E-05 0.29362E-03 - 20 -0.2085021094E+03 -0.64184E-07 0.20066E-06 - 30 -0.2085021095E+03 -0.20775E-08 0.31933E-08 - 40 -0.2085021095E+03 -0.83108E-09 0.48396E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085021095E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2424980763E+02 ( 0.50520E+00/electron) - hartree energy : 0.4590452082E+02 ( 0.95634E+00/electron) - exc-corr energy : -0.5250303789E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022280424E+03 ( -0.96299E+01/ion) - - kinetic (planewave) : 0.1474206606E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1438562515E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3239959203E+01 ( -0.67499E-01/electron) - V_Coul (planewave) : 0.9180904164E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788368395E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355060442E+00 - - orbital energies: - 0.7065688E+00 ( 19.227eV) - 0.6098875E+00 ( 16.596eV) - 0.5789331E+00 ( 15.754eV) - 0.5630676E+00 ( 15.322eV) - 0.5577271E+00 ( 15.177eV) - 0.5454688E+00 ( 14.843eV) - 0.5449955E+00 ( 14.830eV) - 0.5447433E+00 ( 14.823eV) - 0.5318038E+00 ( 14.471eV) - 0.5150292E+00 ( 14.015eV) - 0.5077010E+00 ( 13.815eV) - 0.4954203E+00 ( 13.481eV) - 0.4728909E+00 ( 12.868eV) - 0.4658795E+00 ( 12.677eV) - 0.4634671E+00 ( 12.612eV) - 0.4338346E+00 ( 11.805eV) - 0.4254501E+00 ( 11.577eV) - 0.4201928E+00 ( 11.434eV) - 0.4031209E+00 ( 10.970eV) - 0.3919787E+00 ( 10.666eV) - 0.3623136E+00 ( 9.859eV) - 0.3541000E+00 ( 9.636eV) - 0.3401372E+00 ( 9.256eV) - 0.3288833E+00 ( 8.949eV) - 0.3213928E+00 ( 8.746eV) - 0.3188768E+00 ( 8.677eV) - 0.3169827E+00 ( 8.626eV) - 0.2992109E+00 ( 8.142eV) - 0.2746638E+00 ( 7.474eV) - 0.2348996E+00 ( 6.392eV) - 0.2089782E+00 ( 5.687eV) - 0.2043907E+00 ( 5.562eV) - 0.1835122E+00 ( 4.994eV) - 0.1820953E+00 ( 4.955eV) - 0.1697331E+00 ( 4.619eV) - 0.1566695E+00 ( 4.263eV) - -0.5452989E-01 ( -1.484eV) - -0.9090833E-01 ( -2.474eV) - -0.1151591E+00 ( -3.134eV) - -0.1282919E+00 ( -3.491eV) - -0.1355854E+00 ( -3.689eV) - -0.1437144E+00 ( -3.911eV) - -0.1733276E+00 ( -4.717eV) - -0.2268825E+00 ( -6.174eV) - -0.2525689E+00 ( -6.873eV) - -0.2838295E+00 ( -7.723eV) - -0.3070757E+00 ( -8.356eV) - -0.3982234E+00 ( -10.836eV) - - Total PSPW energy : -0.2085021095E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308161E+01 - main loop : 0.113417E+02 - epilogue : 0.362160E-01 - total : 0.144595E+02 - cputime/step: 0.151223E+00 ( 75 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.921659E-01 0.122888E-02 - dot products : 0.202921E+01 0.270561E-01 - geodesic : 0.204992E+01 0.273323E-01 - ffm_dgemm : 0.404712E+00 0.539617E-02 - fmf_dgemm : 0.164498E+01 0.219331E-01 - m_diagonalize : 0.393214E-01 0.524286E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265633E+00 0.354177E-02 - local pseudopotentials : 0.542879E-03 0.723839E-05 - non-local pseudopotentials : 0.265737E+01 0.354316E-01 - hartree potentials : 0.102682E-01 0.136909E-03 - ion-ion interaction : 0.118443E+01 0.157923E-01 - structure factors : 0.879304E-01 0.117241E-02 - phase factors : 0.588894E-04 0.785192E-06 - masking and packing : 0.386974E+00 0.515966E-02 - queue fft : 0.355056E+01 0.473408E-01 - queue fft (serial) : 0.193643E+01 0.258191E-01 - queue fft (message passing): 0.134537E+01 0.179383E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:33 2011 <<< - - -------- - Step 118 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.96411818 5.52737966 3.05354342 - 2 Si 14.0000 4.36644011 6.33511737 6.56152279 - 3 Si 14.0000 1.97206018 10.01004349 3.33227009 - 4 Si 14.0000 3.35849811 1.85245354 6.28279612 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.21190874 9.18024045 8.72140037 - 7 Mg 12.0000 4.11864954 2.68225659 0.89366584 - 8 O 8.0000 0.10784404 8.30906466 1.64269428 - 9 O 8.0000 5.22271425 3.55343238 7.97237193 - 10 O 8.0000 3.48255222 7.27124424 3.46501086 - 11 O 8.0000 1.84800607 4.59125279 6.15005535 - 12 O 8.0000 0.56690705 5.86787939 9.55544336 - 13 O 8.0000 4.76365124 5.99461765 0.05962285 - 14 O 8.0000 1.26361098 2.13420127 2.33323304 - 15 O 8.0000 4.06694731 9.72829576 7.28183317 - 16 O 8.0000 4.59308668 11.34696174 3.56249325 - 17 O 8.0000 0.73747160 0.51553530 6.05257296 - 18 O 8.0000 0.12052420 7.74254396 5.61005194 - 19 O 8.0000 5.21003409 4.11995308 4.00501428 - 20 H 1.0000 5.55479770 9.30785777 4.85655562 - 21 H 1.0000 -0.22423941 2.55463926 4.75851060 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.719 0.138 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.388 0.763 9.615 > - a= 6.720 b= 10.961 c= 9.745 - alpha= 85.509 beta= 98.095 gamma= 88.822 - omega= 708.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:33 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.138 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.388 0.763 9.615 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.012 0.573 -0.047 > - b3=< 0.000 0.000 0.653 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.509 beta= 98.095 gamma= 88.822 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64225648 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085021095E+03 -0.35489E-09 0.35779E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085021095E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2424980816E+02 ( 0.50520E+00/electron) - hartree energy : 0.4590452142E+02 ( 0.95634E+00/electron) - exc-corr energy : -0.5250303807E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2022280424E+03 ( -0.96299E+01/ion) - - kinetic (planewave) : 0.1474206619E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1438562526E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3239959802E+01 ( -0.67499E-01/electron) - V_Coul (planewave) : 0.9180904283E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788368421E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8355060421E+00 - - orbital energies: - 0.7065689E+00 ( 19.227eV) - 0.6098875E+00 ( 16.596eV) - 0.5789331E+00 ( 15.754eV) - 0.5630676E+00 ( 15.322eV) - 0.5577271E+00 ( 15.177eV) - 0.5454688E+00 ( 14.843eV) - 0.5449955E+00 ( 14.830eV) - 0.5447433E+00 ( 14.823eV) - 0.5318038E+00 ( 14.471eV) - 0.5150292E+00 ( 14.015eV) - 0.5077010E+00 ( 13.815eV) - 0.4954203E+00 ( 13.481eV) - 0.4728909E+00 ( 12.868eV) - 0.4658795E+00 ( 12.677eV) - 0.4634671E+00 ( 12.612eV) - 0.4338346E+00 ( 11.805eV) - 0.4254501E+00 ( 11.577eV) - 0.4201928E+00 ( 11.434eV) - 0.4031210E+00 ( 10.970eV) - 0.3919787E+00 ( 10.666eV) - 0.3623136E+00 ( 9.859eV) - 0.3541000E+00 ( 9.636eV) - 0.3401372E+00 ( 9.256eV) - 0.3288833E+00 ( 8.949eV) - 0.3213928E+00 ( 8.746eV) - 0.3188769E+00 ( 8.677eV) - 0.3169827E+00 ( 8.626eV) - 0.2992109E+00 ( 8.142eV) - 0.2746638E+00 ( 7.474eV) - 0.2348996E+00 ( 6.392eV) - 0.2089782E+00 ( 5.687eV) - 0.2043907E+00 ( 5.562eV) - 0.1835122E+00 ( 4.994eV) - 0.1820953E+00 ( 4.955eV) - 0.1697331E+00 ( 4.619eV) - 0.1566695E+00 ( 4.263eV) - -0.5452991E-01 ( -1.484eV) - -0.9090828E-01 ( -2.474eV) - -0.1151591E+00 ( -3.134eV) - -0.1282919E+00 ( -3.491eV) - -0.1355854E+00 ( -3.689eV) - -0.1437144E+00 ( -3.911eV) - -0.1733277E+00 ( -4.717eV) - -0.2268825E+00 ( -6.174eV) - -0.2525689E+00 ( -6.873eV) - -0.2838295E+00 ( -7.723eV) - -0.3070757E+00 ( -8.356eV) - -0.3982234E+00 ( -10.836eV) - - Total PSPW energy : -0.2085021095E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00144 -0.00178 -0.00143 ) - 2 Si ( 0.00144 0.00178 0.00143 ) - 3 Si ( 0.00305 -0.00145 0.00234 ) - 4 Si ( -0.00305 0.00145 -0.00234 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00004 -0.00274 -0.00151 ) - 7 Mg ( 0.00004 0.00274 0.00151 ) - 8 O ( -0.00087 0.00332 0.00038 ) - 9 O ( 0.00087 -0.00332 -0.00038 ) - 10 O ( 0.00076 0.00797 0.00157 ) - 11 O ( -0.00076 -0.00797 -0.00157 ) - 12 O ( 0.00133 0.00539 0.00084 ) - 13 O ( -0.00133 -0.00539 -0.00084 ) - 14 O ( -0.00040 0.00664 0.00013 ) - 15 O ( 0.00040 -0.00664 -0.00013 ) - 16 O ( -0.00273 -0.00548 0.00276 ) - 17 O ( 0.00273 0.00548 -0.00276 ) - 18 O ( -0.00185 0.00023 -0.00074 ) - 19 O ( 0.00185 -0.00023 0.00074 ) - 20 H ( 0.00145 0.00075 0.00124 ) - 21 H ( -0.00145 -0.00075 -0.00124 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.219901E-01 - |F|/nion = 0.104715E-02 - max|Fatom|= 0.816359E-02 ( 0.420eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00040 -0.00424 0.00274 ) - ( -0.00845 0.00251 -0.00893 ) - ( 0.00396 -0.00789 0.00015 ) - =================================================== - |S| = 0.16155E-01 - pressure = 0.102E-02 au - = 0.300E+00 Mbar - = 0.300E+02 GPa - = 0.296E+06 atm - - - dE/da = 0.00023 - dE/db = 0.00251 - dE/dc = -0.00094 - dE/dalpha = 0.08739 - dE/dbeta = -0.02667 - dE/dgamma = 0.05900 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221038E+00 - main loop : 0.554940E+01 - epilogue : 0.392280E-01 - total : 0.580967E+01 - cputime/step: 0.138735E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.323992E-01 0.809979E-02 - dot products : 0.330949E+00 0.827373E-01 - geodesic : 0.444539E-01 0.111135E-01 - ffm_dgemm : 0.133202E-01 0.333005E-02 - fmf_dgemm : 0.407202E-01 0.101801E-01 - m_diagonalize : 0.231314E-02 0.578284E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141447E-01 0.353616E-02 - local pseudopotentials : 0.460315E-02 0.115079E-02 - non-local pseudopotentials : 0.545942E+00 0.136485E+00 - hartree potentials : 0.569582E-03 0.142395E-03 - ion-ion interaction : 0.124064E+01 0.310160E+00 - structure factors : 0.320609E-01 0.801522E-02 - phase factors : 0.653267E-04 0.163317E-04 - masking and packing : 0.456545E-01 0.114136E-01 - queue fft : 0.183646E+00 0.459116E-01 - queue fft (serial) : 0.100558E+00 0.251394E-01 - queue fft (message passing): 0.685306E-01 0.171326E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:39 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 118 -208.50210952 -8.1D-05 0.08742 0.03063 0.00008 0.00054 6892.0 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991033371118 48.00000000000000 8.9666288822343176E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.150 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.406 0.803 9.609 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.275 beta= 98.185 gamma= 88.723 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64256170 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018599E+03 -0.51640E-05 0.31670E-03 - 20 -0.2085018687E+03 -0.69258E-07 0.21675E-06 - 30 -0.2085018688E+03 -0.22528E-08 0.37438E-08 - 40 -0.2085018688E+03 -0.65818E-09 0.75326E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085018688E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2428298977E+02 ( 0.50590E+00/electron) - hartree energy : 0.4590231197E+02 ( 0.95630E+00/electron) - exc-corr energy : -0.5251230456E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022658202E+03 ( -0.96317E+01/ion) - - kinetic (planewave) : 0.1474702414E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438399409E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3256356549E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9180462395E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6789557817E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353363395E+00 - - orbital energies: - 0.7066985E+00 ( 19.230eV) - 0.6105757E+00 ( 16.615eV) - 0.5794920E+00 ( 15.769eV) - 0.5639968E+00 ( 15.347eV) - 0.5587502E+00 ( 15.204eV) - 0.5458917E+00 ( 14.855eV) - 0.5458161E+00 ( 14.853eV) - 0.5448728E+00 ( 14.827eV) - 0.5322916E+00 ( 14.485eV) - 0.5162190E+00 ( 14.047eV) - 0.5079442E+00 ( 13.822eV) - 0.4955294E+00 ( 13.484eV) - 0.4725019E+00 ( 12.858eV) - 0.4659588E+00 ( 12.679eV) - 0.4636797E+00 ( 12.617eV) - 0.4342012E+00 ( 11.815eV) - 0.4257733E+00 ( 11.586eV) - 0.4209168E+00 ( 11.454eV) - 0.4033837E+00 ( 10.977eV) - 0.3923614E+00 ( 10.677eV) - 0.3628312E+00 ( 9.873eV) - 0.3539581E+00 ( 9.632eV) - 0.3408167E+00 ( 9.274eV) - 0.3295741E+00 ( 8.968eV) - 0.3212044E+00 ( 8.740eV) - 0.3190782E+00 ( 8.683eV) - 0.3175561E+00 ( 8.641eV) - 0.2992036E+00 ( 8.142eV) - 0.2750669E+00 ( 7.485eV) - 0.2352865E+00 ( 6.403eV) - 0.2090085E+00 ( 5.687eV) - 0.2048138E+00 ( 5.573eV) - 0.1838155E+00 ( 5.002eV) - 0.1828208E+00 ( 4.975eV) - 0.1694638E+00 ( 4.611eV) - 0.1565617E+00 ( 4.260eV) - -0.5439263E-01 ( -1.480eV) - -0.9007342E-01 ( -2.451eV) - -0.1146253E+00 ( -3.119eV) - -0.1277992E+00 ( -3.478eV) - -0.1351449E+00 ( -3.678eV) - -0.1436248E+00 ( -3.908eV) - -0.1732436E+00 ( -4.714eV) - -0.2264308E+00 ( -6.162eV) - -0.2522868E+00 ( -6.865eV) - -0.2838457E+00 ( -7.724eV) - -0.3067882E+00 ( -8.348eV) - -0.3981644E+00 ( -10.835eV) - - Total PSPW energy : -0.2085018688E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308742E+01 - main loop : 0.114303E+02 - epilogue : 0.358930E-01 - total : 0.145536E+02 - cputime/step: 0.148446E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.961351E-01 0.124851E-02 - dot products : 0.200598E+01 0.260517E-01 - geodesic : 0.213184E+01 0.276862E-01 - ffm_dgemm : 0.426274E+00 0.553603E-02 - fmf_dgemm : 0.167036E+01 0.216930E-01 - m_diagonalize : 0.403163E-01 0.523589E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272997E+00 0.354541E-02 - local pseudopotentials : 0.641108E-03 0.832607E-05 - non-local pseudopotentials : 0.248321E+01 0.322495E-01 - hartree potentials : 0.101917E-01 0.132359E-03 - ion-ion interaction : 0.118229E+01 0.153545E-01 - structure factors : 0.851433E-01 0.110576E-02 - phase factors : 0.529289E-04 0.687389E-06 - masking and packing : 0.417696E+00 0.542462E-02 - queue fft : 0.370353E+01 0.480978E-01 - queue fft (serial) : 0.198527E+01 0.257828E-01 - queue fft (message passing): 0.144813E+01 0.188068E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:54 2011 <<< - Line search: - step= 1.00 grad=-5.9D-04 hess= 8.3D-04 energy= -208.501869 mode=bracket - new step= 0.36 predicted energy= -208.502215 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990837563541 48.00000000000000 9.1624364593201335E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.142 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.394 0.777 9.613 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.012 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.426 beta= 98.127 gamma= 88.787 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64236364 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085037240E+03 -0.23131E-05 0.13657E-03 - 20 -0.2085037279E+03 -0.31312E-07 0.95915E-07 - 30 -0.2085037280E+03 -0.96141E-09 0.12428E-08 - 40 -0.2085037280E+03 -0.70236E-09 0.34188E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085037280E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2426150247E+02 ( 0.50545E+00/electron) - hartree energy : 0.4590557501E+02 ( 0.95637E+00/electron) - exc-corr energy : -0.5250669115E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2022413558E+03 ( -0.96305E+01/ion) - - kinetic (planewave) : 0.1474430403E+03 ( 0.30717E+01/electron) - V_local (planewave) : -0.1438555129E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248783462E+01 ( -0.67683E-01/electron) - V_Coul (planewave) : 0.9181115002E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788839150E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8354516944E+00 - - orbital energies: - 0.7066157E+00 ( 19.228eV) - 0.6101376E+00 ( 16.603eV) - 0.5790477E+00 ( 15.757eV) - 0.5633656E+00 ( 15.330eV) - 0.5579674E+00 ( 15.183eV) - 0.5456759E+00 ( 14.849eV) - 0.5452357E+00 ( 14.837eV) - 0.5447982E+00 ( 14.825eV) - 0.5319700E+00 ( 14.476eV) - 0.5153836E+00 ( 14.024eV) - 0.5077902E+00 ( 13.818eV) - 0.4955267E+00 ( 13.484eV) - 0.4728674E+00 ( 12.867eV) - 0.4659436E+00 ( 12.679eV) - 0.4635970E+00 ( 12.615eV) - 0.4339857E+00 ( 11.809eV) - 0.4255633E+00 ( 11.580eV) - 0.4204441E+00 ( 11.441eV) - 0.4031691E+00 ( 10.971eV) - 0.3921126E+00 ( 10.670eV) - 0.3624483E+00 ( 9.863eV) - 0.3539868E+00 ( 9.633eV) - 0.3403070E+00 ( 9.260eV) - 0.3291630E+00 ( 8.957eV) - 0.3213055E+00 ( 8.743eV) - 0.3189625E+00 ( 8.679eV) - 0.3172068E+00 ( 8.632eV) - 0.2992215E+00 ( 8.142eV) - 0.2747686E+00 ( 7.477eV) - 0.2350551E+00 ( 6.396eV) - 0.2089613E+00 ( 5.686eV) - 0.2045196E+00 ( 5.565eV) - 0.1836422E+00 ( 4.997eV) - 0.1823265E+00 ( 4.961eV) - 0.1696317E+00 ( 4.616eV) - 0.1566376E+00 ( 4.262eV) - -0.5445072E-01 ( -1.482eV) - -0.9058251E-01 ( -2.465eV) - -0.1149423E+00 ( -3.128eV) - -0.1280931E+00 ( -3.486eV) - -0.1354161E+00 ( -3.685eV) - -0.1436732E+00 ( -3.910eV) - -0.1732830E+00 ( -4.715eV) - -0.2267128E+00 ( -6.169eV) - -0.2524583E+00 ( -6.870eV) - -0.2838296E+00 ( -7.723eV) - -0.3069542E+00 ( -8.353eV) - -0.3981944E+00 ( -10.836eV) - - Total PSPW energy : -0.2085037280E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308503E+01 - main loop : 0.106993E+02 - epilogue : 0.359070E-01 - total : 0.138203E+02 - cputime/step: 0.148602E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.880184E-01 0.122248E-02 - dot products : 0.189250E+01 0.262847E-01 - geodesic : 0.184084E+01 0.255672E-01 - ffm_dgemm : 0.380284E+00 0.528172E-02 - fmf_dgemm : 0.150598E+01 0.209164E-01 - m_diagonalize : 0.373106E-01 0.518203E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254761E+00 0.353835E-02 - local pseudopotentials : 0.548124E-03 0.761284E-05 - non-local pseudopotentials : 0.248618E+01 0.345303E-01 - hartree potentials : 0.986862E-02 0.137064E-03 - ion-ion interaction : 0.118253E+01 0.164240E-01 - structure factors : 0.860953E-01 0.119577E-02 - phase factors : 0.607967E-04 0.844399E-06 - masking and packing : 0.363851E+00 0.505348E-02 - queue fft : 0.338118E+01 0.469608E-01 - queue fft (serial) : 0.183326E+01 0.254619E-01 - queue fft (message passing): 0.129160E+01 0.179388E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:08 2011 <<< - - -------- - Step 119 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.96178083 5.53259283 3.05279853 - 2 Si 14.0000 4.36246932 6.34756059 6.56024997 - 3 Si 14.0000 1.97015974 10.01569191 3.33165669 - 4 Si 14.0000 3.35409041 1.86446151 6.28139180 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.20594679 9.19369069 8.71918677 - 7 Mg 12.0000 4.11830336 2.68646273 0.89386172 - 8 O 8.0000 0.10678774 8.31124109 1.64265717 - 9 O 8.0000 5.21746240 3.56891232 7.97039133 - 10 O 8.0000 3.48027767 7.27888980 3.46467750 - 11 O 8.0000 1.84397248 4.60126362 6.14837099 - 12 O 8.0000 0.56069445 5.88292369 9.55346697 - 13 O 8.0000 4.76355569 5.99722973 0.05958153 - 14 O 8.0000 1.26191237 2.13877748 2.33282605 - 15 O 8.0000 4.06233778 9.74137594 7.28022244 - 16 O 8.0000 4.59050554 11.35442229 3.56207255 - 17 O 8.0000 0.73374460 0.52573113 6.05097594 - 18 O 8.0000 0.11669967 7.75114402 5.60881599 - 19 O 8.0000 5.20755047 4.12900940 4.00423250 - 20 H 1.0000 5.55227516 9.31859106 4.85591436 - 21 H 1.0000 -0.22802501 2.56156235 4.75713413 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.719 0.142 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.394 0.777 9.613 > - a= 6.720 b= 10.961 c= 9.745 - alpha= 85.426 beta= 98.127 gamma= 88.787 - omega= 707.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.136 > - b2=< -0.012 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:08 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.142 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.394 0.777 9.613 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.012 0.573 -0.048 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.426 beta= 98.127 gamma= 88.787 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64236364 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085037280E+03 -0.29698E-09 0.30590E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085037280E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2426150255E+02 ( 0.50545E+00/electron) - hartree energy : 0.4590557512E+02 ( 0.95637E+00/electron) - exc-corr energy : -0.5250669123E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2022413558E+03 ( -0.96305E+01/ion) - - kinetic (planewave) : 0.1474430412E+03 ( 0.30717E+01/electron) - V_local (planewave) : -0.1438555137E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248783553E+01 ( -0.67683E-01/electron) - V_Coul (planewave) : 0.9181115024E+02 ( 0.19127E+01/electron) - V_xc. (planewave) : -0.6788839161E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8354516948E+00 - - orbital energies: - 0.7066157E+00 ( 19.228eV) - 0.6101376E+00 ( 16.603eV) - 0.5790477E+00 ( 15.757eV) - 0.5633656E+00 ( 15.330eV) - 0.5579674E+00 ( 15.183eV) - 0.5456759E+00 ( 14.849eV) - 0.5452357E+00 ( 14.837eV) - 0.5447982E+00 ( 14.825eV) - 0.5319700E+00 ( 14.476eV) - 0.5153836E+00 ( 14.024eV) - 0.5077902E+00 ( 13.818eV) - 0.4955267E+00 ( 13.484eV) - 0.4728674E+00 ( 12.867eV) - 0.4659436E+00 ( 12.679eV) - 0.4635970E+00 ( 12.615eV) - 0.4339856E+00 ( 11.809eV) - 0.4255633E+00 ( 11.580eV) - 0.4204441E+00 ( 11.441eV) - 0.4031691E+00 ( 10.971eV) - 0.3921126E+00 ( 10.670eV) - 0.3624483E+00 ( 9.863eV) - 0.3539868E+00 ( 9.633eV) - 0.3403070E+00 ( 9.260eV) - 0.3291630E+00 ( 8.957eV) - 0.3213055E+00 ( 8.743eV) - 0.3189625E+00 ( 8.679eV) - 0.3172068E+00 ( 8.632eV) - 0.2992216E+00 ( 8.142eV) - 0.2747686E+00 ( 7.477eV) - 0.2350552E+00 ( 6.396eV) - 0.2089613E+00 ( 5.686eV) - 0.2045196E+00 ( 5.565eV) - 0.1836422E+00 ( 4.997eV) - 0.1823265E+00 ( 4.961eV) - 0.1696317E+00 ( 4.616eV) - 0.1566376E+00 ( 4.262eV) - -0.5445076E-01 ( -1.482eV) - -0.9058250E-01 ( -2.465eV) - -0.1149423E+00 ( -3.128eV) - -0.1280931E+00 ( -3.486eV) - -0.1354161E+00 ( -3.685eV) - -0.1436732E+00 ( -3.910eV) - -0.1732830E+00 ( -4.715eV) - -0.2267128E+00 ( -6.169eV) - -0.2524582E+00 ( -6.870eV) - -0.2838295E+00 ( -7.723eV) - -0.3069543E+00 ( -8.353eV) - -0.3981944E+00 ( -10.836eV) - - Total PSPW energy : -0.2085037280E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00131 -0.00194 -0.00147 ) - 2 Si ( 0.00131 0.00194 0.00147 ) - 3 Si ( 0.00299 -0.00117 0.00284 ) - 4 Si ( -0.00299 0.00117 -0.00284 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00008 -0.00230 -0.00141 ) - 7 Mg ( 0.00008 0.00230 0.00141 ) - 8 O ( -0.00074 0.00374 0.00049 ) - 9 O ( 0.00074 -0.00374 -0.00049 ) - 10 O ( 0.00084 0.00777 0.00147 ) - 11 O ( -0.00084 -0.00777 -0.00147 ) - 12 O ( 0.00134 0.00578 0.00106 ) - 13 O ( -0.00134 -0.00578 -0.00106 ) - 14 O ( -0.00127 0.00571 -0.00078 ) - 15 O ( 0.00127 -0.00571 0.00078 ) - 16 O ( -0.00253 -0.00510 0.00266 ) - 17 O ( 0.00253 0.00510 -0.00266 ) - 18 O ( -0.00223 -0.00051 -0.00097 ) - 19 O ( 0.00223 0.00051 0.00097 ) - 20 H ( 0.00126 0.00091 0.00094 ) - 21 H ( -0.00126 -0.00091 -0.00094 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.215206E-01 - |F|/nion = 0.102479E-02 - max|Fatom|= 0.795733E-02 ( 0.409eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00018 -0.00353 0.00133 ) - ( -0.00697 0.00081 -0.00658 ) - ( 0.00169 -0.00572 -0.00103 ) - =================================================== - |S| = 0.11976E-01 - pressure = -.135E-03 au - = -.397E-01 Mbar - = -.397E+01 GPa - = -.392E+05 atm - - - dE/da = -0.00032 - dE/db = 0.00081 - dE/dc = -0.00174 - dE/dalpha = 0.06331 - dE/dbeta = -0.01141 - dE/dgamma = 0.04779 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220743E+00 - main loop : 0.553616E+01 - epilogue : 0.351851E-01 - total : 0.579208E+01 - cputime/step: 0.138404E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344048E-01 0.860119E-02 - dot products : 0.328214E+00 0.820535E-01 - geodesic : 0.420039E-01 0.105010E-01 - ffm_dgemm : 0.134542E-01 0.336355E-02 - fmf_dgemm : 0.386100E-01 0.965250E-02 - m_diagonalize : 0.244212E-02 0.610530E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141602E-01 0.354004E-02 - local pseudopotentials : 0.465202E-02 0.116301E-02 - non-local pseudopotentials : 0.536636E+00 0.134159E+00 - hartree potentials : 0.600815E-03 0.150204E-03 - ion-ion interaction : 0.124102E+01 0.310254E+00 - structure factors : 0.315471E-01 0.788677E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.440960E-01 0.110240E-01 - queue fft : 0.182035E+00 0.455088E-01 - queue fft (serial) : 0.999813E-01 0.249953E-01 - queue fft (message passing): 0.677760E-01 0.169440E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:13 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 119 -208.50372802 -1.6D-03 0.08521 0.02857 0.00021 0.00145 6926.2 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986878998288 48.00000000000001 1.3121001711624558E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.809 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.237 beta= 98.159 gamma= 88.696 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258109 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085064829E+03 -0.39546E-05 0.24270E-03 - 20 -0.2085064899E+03 -0.68358E-07 0.24901E-06 - 30 -0.2085064900E+03 -0.22938E-08 0.72773E-08 - 40 -0.2085064900E+03 -0.92710E-09 0.56798E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085064900E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427587418E+02 ( 0.50575E+00/electron) - hartree energy : 0.4591157908E+02 ( 0.95649E+00/electron) - exc-corr energy : -0.5251313224E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022543347E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474802593E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1438683408E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3262520717E+01 ( -0.67969E-01/electron) - V_Coul (planewave) : 0.9182315815E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6789668175E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353957723E+00 - - orbital energies: - 0.7065807E+00 ( 19.227eV) - 0.6105172E+00 ( 16.613eV) - 0.5794545E+00 ( 15.768eV) - 0.5639240E+00 ( 15.345eV) - 0.5586156E+00 ( 15.201eV) - 0.5460162E+00 ( 14.858eV) - 0.5457718E+00 ( 14.851eV) - 0.5446454E+00 ( 14.821eV) - 0.5318757E+00 ( 14.473eV) - 0.5161796E+00 ( 14.046eV) - 0.5076492E+00 ( 13.814eV) - 0.4954440E+00 ( 13.482eV) - 0.4725092E+00 ( 12.858eV) - 0.4657360E+00 ( 12.673eV) - 0.4635638E+00 ( 12.614eV) - 0.4341761E+00 ( 11.815eV) - 0.4255850E+00 ( 11.581eV) - 0.4209226E+00 ( 11.454eV) - 0.4034182E+00 ( 10.978eV) - 0.3922062E+00 ( 10.673eV) - 0.3628538E+00 ( 9.874eV) - 0.3539573E+00 ( 9.632eV) - 0.3407735E+00 ( 9.273eV) - 0.3296872E+00 ( 8.971eV) - 0.3213541E+00 ( 8.745eV) - 0.3190765E+00 ( 8.683eV) - 0.3173936E+00 ( 8.637eV) - 0.2988661E+00 ( 8.133eV) - 0.2748154E+00 ( 7.478eV) - 0.2352916E+00 ( 6.403eV) - 0.2089142E+00 ( 5.685eV) - 0.2047879E+00 ( 5.573eV) - 0.1838191E+00 ( 5.002eV) - 0.1827497E+00 ( 4.973eV) - 0.1692836E+00 ( 4.606eV) - 0.1564206E+00 ( 4.256eV) - -0.5450472E-01 ( -1.483eV) - -0.8997390E-01 ( -2.448eV) - -0.1145665E+00 ( -3.118eV) - -0.1278134E+00 ( -3.478eV) - -0.1352243E+00 ( -3.680eV) - -0.1436537E+00 ( -3.909eV) - -0.1732311E+00 ( -4.714eV) - -0.2264203E+00 ( -6.161eV) - -0.2523864E+00 ( -6.868eV) - -0.2839711E+00 ( -7.727eV) - -0.3068998E+00 ( -8.351eV) - -0.3982525E+00 ( -10.837eV) - - Total PSPW energy : -0.2085064900E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308705E+01 - main loop : 0.114013E+02 - epilogue : 0.389938E-01 - total : 0.145273E+02 - cputime/step: 0.148069E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.937805E-01 0.121793E-02 - dot products : 0.206483E+01 0.268160E-01 - geodesic : 0.204393E+01 0.265445E-01 - ffm_dgemm : 0.403463E+00 0.523978E-02 - fmf_dgemm : 0.160602E+01 0.208574E-01 - m_diagonalize : 0.386331E-01 0.501729E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272388E+00 0.353750E-02 - local pseudopotentials : 0.544071E-03 0.706586E-05 - non-local pseudopotentials : 0.263813E+01 0.342614E-01 - hartree potentials : 0.106215E-01 0.137942E-03 - ion-ion interaction : 0.118337E+01 0.153684E-01 - structure factors : 0.878706E-01 0.114118E-02 - phase factors : 0.560284E-04 0.727641E-06 - masking and packing : 0.388914E+00 0.505084E-02 - queue fft : 0.361042E+01 0.468886E-01 - queue fft (serial) : 0.195835E+01 0.254332E-01 - queue fft (message passing): 0.137781E+01 0.178936E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:28 2011 <<< - Line search: - step= 1.00 grad=-3.9D-04 hess=-2.4D-03 energy= -208.506490 mode=negative - new step= 2.00 predicted energy= -208.514003 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995139452871 48.00000000000001 4.8605471285156909E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.164 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.409 0.841 9.606 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.048 beta= 98.191 gamma= 88.606 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64280649 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085058875E+03 -0.35143E-05 0.24884E-03 - 20 -0.2085058938E+03 -0.60231E-07 0.17298E-06 - 30 -0.2085058939E+03 -0.23743E-08 0.47970E-08 - 40 -0.2085058939E+03 -0.99233E-09 0.43619E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085058939E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2429257132E+02 ( 0.50610E+00/electron) - hartree energy : 0.4591578571E+02 ( 0.95658E+00/electron) - exc-corr energy : -0.5251910814E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022679167E+03 ( -0.96318E+01/ion) - - kinetic (planewave) : 0.1475107260E+03 ( 0.30731E+01/electron) - V_local (planewave) : -0.1438732514E+03 ( -0.29974E+01/electron) - V_nl (planewave) : -0.3272129288E+01 ( -0.68169E-01/electron) - V_Coul (planewave) : 0.9183157142E+02 ( 0.19132E+01/electron) - V_xc. (planewave) : -0.6790434535E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8353165768E+00 - - orbital energies: - 0.7064885E+00 ( 19.225eV) - 0.6109484E+00 ( 16.625eV) - 0.5795929E+00 ( 15.772eV) - 0.5647943E+00 ( 15.369eV) - 0.5594992E+00 ( 15.225eV) - 0.5464284E+00 ( 14.869eV) - 0.5459910E+00 ( 14.857eV) - 0.5445534E+00 ( 14.818eV) - 0.5322713E+00 ( 14.484eV) - 0.5169220E+00 ( 14.066eV) - 0.5076656E+00 ( 13.814eV) - 0.4956314E+00 ( 13.487eV) - 0.4723138E+00 ( 12.852eV) - 0.4658369E+00 ( 12.676eV) - 0.4636658E+00 ( 12.617eV) - 0.4345064E+00 ( 11.824eV) - 0.4257401E+00 ( 11.585eV) - 0.4214874E+00 ( 11.469eV) - 0.4033973E+00 ( 10.977eV) - 0.3924703E+00 ( 10.680eV) - 0.3629490E+00 ( 9.876eV) - 0.3537562E+00 ( 9.626eV) - 0.3412490E+00 ( 9.286eV) - 0.3301812E+00 ( 8.985eV) - 0.3212170E+00 ( 8.741eV) - 0.3191195E+00 ( 8.684eV) - 0.3176249E+00 ( 8.643eV) - 0.2986985E+00 ( 8.128eV) - 0.2750266E+00 ( 7.484eV) - 0.2354633E+00 ( 6.407eV) - 0.2088312E+00 ( 5.683eV) - 0.2049847E+00 ( 5.578eV) - 0.1839716E+00 ( 5.006eV) - 0.1832666E+00 ( 4.987eV) - 0.1689916E+00 ( 4.599eV) - 0.1560902E+00 ( 4.247eV) - -0.5464286E-01 ( -1.487eV) - -0.8944503E-01 ( -2.434eV) - -0.1141170E+00 ( -3.105eV) - -0.1275734E+00 ( -3.471eV) - -0.1349794E+00 ( -3.673eV) - -0.1437233E+00 ( -3.911eV) - -0.1731550E+00 ( -4.712eV) - -0.2261253E+00 ( -6.153eV) - -0.2523146E+00 ( -6.866eV) - -0.2840669E+00 ( -7.730eV) - -0.3069082E+00 ( -8.351eV) - -0.3982891E+00 ( -10.838eV) - - Total PSPW energy : -0.2085058939E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308537E+01 - main loop : 0.115367E+02 - epilogue : 0.354869E-01 - total : 0.146576E+02 - cputime/step: 0.147907E+00 ( 78 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.950844E-01 0.121903E-02 - dot products : 0.210452E+01 0.269811E-01 - geodesic : 0.205772E+01 0.263810E-01 - ffm_dgemm : 0.400604E+00 0.513594E-02 - fmf_dgemm : 0.160761E+01 0.206103E-01 - m_diagonalize : 0.387518E-01 0.496818E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275948E+00 0.353779E-02 - local pseudopotentials : 0.614882E-03 0.788310E-05 - non-local pseudopotentials : 0.271018E+01 0.347459E-01 - hartree potentials : 0.107675E-01 0.138044E-03 - ion-ion interaction : 0.118182E+01 0.151515E-01 - structure factors : 0.886281E-01 0.113626E-02 - phase factors : 0.569820E-04 0.730539E-06 - masking and packing : 0.388118E+00 0.497588E-02 - queue fft : 0.364163E+01 0.466876E-01 - queue fft (serial) : 0.198222E+01 0.254131E-01 - queue fft (message passing): 0.137986E+01 0.176905E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:43 2011 <<< -warning: line search expected E= -208.514003 found E= -208.505894 Backtracking to alpha= 1.00 - - -------- - Step 120 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95869942 5.54470465 3.05118053 - 2 Si 14.0000 4.35800017 6.37769391 6.55817992 - 3 Si 14.0000 1.96844554 10.02990379 3.33068274 - 4 Si 14.0000 3.34825406 1.89249477 6.27867771 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19859404 9.22537386 8.71516384 - 7 Mg 12.0000 4.11810555 2.69702471 0.89419661 - 8 O 8.0000 0.10561467 8.31669076 1.64328289 - 9 O 8.0000 5.21108493 3.60570780 7.96607756 - 10 O 8.0000 3.47756349 7.29815546 3.46459338 - 11 O 8.0000 1.83913611 4.62424310 6.14476707 - 12 O 8.0000 0.55325082 5.91855067 9.55002320 - 13 O 8.0000 4.76344878 6.00384789 0.05933726 - 14 O 8.0000 1.25913006 2.14916388 2.33136200 - 15 O 8.0000 4.05756953 9.77323468 7.27799845 - 16 O 8.0000 4.58722471 11.37305751 3.56210340 - 17 O 8.0000 0.72947489 0.54934105 6.04725705 - 18 O 8.0000 0.11155458 7.77124943 5.60640614 - 19 O 8.0000 5.20514502 4.15114913 4.00295431 - 20 H 1.0000 5.55099436 9.34484696 4.85518627 - 21 H 1.0000 -0.23429476 2.57755160 4.75417418 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.809 9.609 > - a= 6.720 b= 10.960 c= 9.745 - alpha= 85.237 beta= 98.159 gamma= 88.696 - omega= 707.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996006372641 47.99999999999999 3.9936273587670712E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.809 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.237 beta= 98.159 gamma= 88.696 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258109 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085064838E+03 -0.34648E-05 0.25010E-03 - 20 -0.2085064899E+03 -0.58173E-07 0.16748E-06 - 30 -0.2085064900E+03 -0.22877E-08 0.43566E-08 - 40 -0.2085064900E+03 -0.77438E-09 0.39748E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085064900E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427586701E+02 ( 0.50575E+00/electron) - hartree energy : 0.4591157063E+02 ( 0.95649E+00/electron) - exc-corr energy : -0.5251312942E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022543347E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474802333E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1438683322E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3262497730E+01 ( -0.67969E-01/electron) - V_Coul (planewave) : 0.9182314126E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6789667765E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353957920E+00 - - orbital energies: - 0.7065800E+00 ( 19.227eV) - 0.6105163E+00 ( 16.613eV) - 0.5794553E+00 ( 15.768eV) - 0.5639231E+00 ( 15.345eV) - 0.5586147E+00 ( 15.201eV) - 0.5460163E+00 ( 14.858eV) - 0.5457708E+00 ( 14.851eV) - 0.5446451E+00 ( 14.821eV) - 0.5318762E+00 ( 14.473eV) - 0.5161795E+00 ( 14.046eV) - 0.5076493E+00 ( 13.814eV) - 0.4954438E+00 ( 13.482eV) - 0.4725089E+00 ( 12.858eV) - 0.4657365E+00 ( 12.673eV) - 0.4635633E+00 ( 12.614eV) - 0.4341763E+00 ( 11.815eV) - 0.4255852E+00 ( 11.581eV) - 0.4209226E+00 ( 11.454eV) - 0.4034176E+00 ( 10.978eV) - 0.3922062E+00 ( 10.673eV) - 0.3628540E+00 ( 9.874eV) - 0.3539576E+00 ( 9.632eV) - 0.3407739E+00 ( 9.273eV) - 0.3296867E+00 ( 8.971eV) - 0.3213543E+00 ( 8.745eV) - 0.3190762E+00 ( 8.683eV) - 0.3173935E+00 ( 8.637eV) - 0.2988661E+00 ( 8.133eV) - 0.2748149E+00 ( 7.478eV) - 0.2352904E+00 ( 6.403eV) - 0.2089145E+00 ( 5.685eV) - 0.2047880E+00 ( 5.573eV) - 0.1838182E+00 ( 5.002eV) - 0.1827498E+00 ( 4.973eV) - 0.1692841E+00 ( 4.606eV) - 0.1564222E+00 ( 4.256eV) - -0.5450303E-01 ( -1.483eV) - -0.8997554E-01 ( -2.448eV) - -0.1145662E+00 ( -3.118eV) - -0.1278142E+00 ( -3.478eV) - -0.1352243E+00 ( -3.680eV) - -0.1436546E+00 ( -3.909eV) - -0.1732305E+00 ( -4.714eV) - -0.2264207E+00 ( -6.161eV) - -0.2523870E+00 ( -6.868eV) - -0.2839711E+00 ( -7.727eV) - -0.3068986E+00 ( -8.351eV) - -0.3982522E+00 ( -10.837eV) - - Total PSPW energy : -0.2085064900E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00053 -0.00259 -0.00142 ) - 2 Si ( 0.00053 0.00259 0.00142 ) - 3 Si ( 0.00334 -0.00184 0.00362 ) - 4 Si ( -0.00334 0.00184 -0.00362 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00031 -0.00133 -0.00135 ) - 7 Mg ( 0.00031 0.00133 0.00135 ) - 8 O ( -0.00764 0.00460 -0.01274 ) - 9 O ( 0.00764 -0.00460 0.01274 ) - 10 O ( -0.00583 -0.00056 -0.01092 ) - 11 O ( 0.00583 0.00056 0.01092 ) - 12 O ( -0.00233 0.00631 -0.00523 ) - 13 O ( 0.00233 -0.00631 0.00523 ) - 14 O ( -0.00351 0.00885 0.00406 ) - 15 O ( 0.00351 -0.00885 -0.00406 ) - 16 O ( -0.00763 -0.01558 -0.00779 ) - 17 O ( 0.00763 0.01558 0.00779 ) - 18 O ( -0.00319 -0.00341 0.00143 ) - 19 O ( 0.00319 0.00341 -0.00143 ) - 20 H ( 0.00015 0.00173 -0.00094 ) - 21 H ( -0.00015 -0.00173 0.00094 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.448344E-01 - |F|/nion = 0.213497E-02 - max|Fatom|= 0.190181E-01 ( 0.978eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00077 -0.00206 0.00061 ) - ( -0.00430 -0.00235 -0.00496 ) - ( 0.00034 -0.00416 -0.00254 ) - =================================================== - |S| = 0.88147E-02 - pressure = -.137E-02 au - = -.404E+00 Mbar - = -.404E+02 GPa - = -.399E+06 atm - - - dE/da = 0.00067 - dE/db = -0.00235 - dE/dc = -0.00300 - dE/dalpha = 0.04610 - dE/dbeta = -0.00228 - dE/dgamma = 0.02924 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310262E+01 - main loop : 0.157584E+02 - epilogue : 0.390310E-01 - total : 0.189001E+02 - cputime/step: 0.212952E+00 ( 74 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.117386E+00 0.158629E-02 - dot products : 0.224441E+01 0.303299E-01 - geodesic : 0.196565E+01 0.265628E-01 - ffm_dgemm : 0.399016E+00 0.539211E-02 - fmf_dgemm : 0.157315E+01 0.212588E-01 - m_diagonalize : 0.386744E-01 0.522626E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.262018E+00 0.354078E-02 - local pseudopotentials : 0.506687E-02 0.684712E-04 - non-local pseudopotentials : 0.298117E+01 0.402860E-01 - hartree potentials : 0.105131E-01 0.142068E-03 - ion-ion interaction : 0.212849E+01 0.287634E-01 - structure factors : 0.104422E+00 0.141111E-02 - phase factors : 0.529289E-04 0.715256E-06 - masking and packing : 0.378419E+00 0.511377E-02 - queue fft : 0.342917E+01 0.463401E-01 - queue fft (serial) : 0.186996E+01 0.252698E-01 - queue fft (message passing): 0.129185E+01 0.174574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:02 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 120 -208.50649004 -2.8D-03 0.17078 0.05170 0.00046 0.00330 6974.3 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991613392006 47.99999999999999 8.3866079940264626E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.161 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.406 0.854 9.605 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 84.972 beta= 98.170 gamma= 88.625 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64277316 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085054079E+03 -0.59137E-05 0.44901E-03 - 20 -0.2085054182E+03 -0.80820E-07 0.26766E-06 - 30 -0.2085054184E+03 -0.37898E-08 0.61359E-08 - 40 -0.2085054184E+03 -0.78612E-09 0.14400E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085054184E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2428839996E+02 ( 0.50601E+00/electron) - hartree energy : 0.4591237870E+02 ( 0.95651E+00/electron) - exc-corr energy : -0.5251871167E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022665623E+03 ( -0.96317E+01/ion) - - kinetic (planewave) : 0.1475079922E+03 ( 0.30731E+01/electron) - V_local (planewave) : -0.1438688134E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3271701917E+01 ( -0.68160E-01/electron) - V_Coul (planewave) : 0.9182475741E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6790383433E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8353418035E+00 - - orbital energies: - 0.7064011E+00 ( 19.222eV) - 0.6109015E+00 ( 16.624eV) - 0.5794714E+00 ( 15.768eV) - 0.5648825E+00 ( 15.371eV) - 0.5594702E+00 ( 15.224eV) - 0.5466723E+00 ( 14.876eV) - 0.5459255E+00 ( 14.856eV) - 0.5442802E+00 ( 14.811eV) - 0.5323025E+00 ( 14.485eV) - 0.5168329E+00 ( 14.064eV) - 0.5077376E+00 ( 13.816eV) - 0.4954703E+00 ( 13.483eV) - 0.4720378E+00 ( 12.845eV) - 0.4657310E+00 ( 12.673eV) - 0.4637098E+00 ( 12.618eV) - 0.4344524E+00 ( 11.822eV) - 0.4257504E+00 ( 11.585eV) - 0.4217500E+00 ( 11.476eV) - 0.4032642E+00 ( 10.973eV) - 0.3925022E+00 ( 10.681eV) - 0.3627719E+00 ( 9.872eV) - 0.3538486E+00 ( 9.629eV) - 0.3408069E+00 ( 9.274eV) - 0.3303114E+00 ( 8.988eV) - 0.3209968E+00 ( 8.735eV) - 0.3191857E+00 ( 8.686eV) - 0.3175063E+00 ( 8.640eV) - 0.2986264E+00 ( 8.126eV) - 0.2749044E+00 ( 7.481eV) - 0.2356229E+00 ( 6.412eV) - 0.2087641E+00 ( 5.681eV) - 0.2048345E+00 ( 5.574eV) - 0.1839307E+00 ( 5.005eV) - 0.1832492E+00 ( 4.987eV) - 0.1690138E+00 ( 4.599eV) - 0.1560609E+00 ( 4.247eV) - -0.5451292E-01 ( -1.483eV) - -0.8905757E-01 ( -2.423eV) - -0.1141405E+00 ( -3.106eV) - -0.1275529E+00 ( -3.471eV) - -0.1352157E+00 ( -3.679eV) - -0.1439915E+00 ( -3.918eV) - -0.1732949E+00 ( -4.716eV) - -0.2262936E+00 ( -6.158eV) - -0.2523407E+00 ( -6.867eV) - -0.2842305E+00 ( -7.734eV) - -0.3067999E+00 ( -8.349eV) - -0.3983493E+00 ( -10.840eV) - - Total PSPW energy : -0.2085054184E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310205E+01 - main loop : 0.117312E+02 - epilogue : 0.389988E-01 - total : 0.148723E+02 - cputime/step: 0.148496E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.969515E-01 0.122723E-02 - dot products : 0.211022E+01 0.267117E-01 - geodesic : 0.215388E+01 0.272643E-01 - ffm_dgemm : 0.429626E+00 0.543831E-02 - fmf_dgemm : 0.169502E+01 0.214560E-01 - m_diagonalize : 0.417271E-01 0.528191E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279599E+00 0.353923E-02 - local pseudopotentials : 0.545979E-03 0.691112E-05 - non-local pseudopotentials : 0.266099E+01 0.336835E-01 - hartree potentials : 0.109367E-01 0.138440E-03 - ion-ion interaction : 0.118268E+01 0.149706E-01 - structure factors : 0.884733E-01 0.111992E-02 - phase factors : 0.591278E-04 0.748453E-06 - masking and packing : 0.407087E+00 0.515300E-02 - queue fft : 0.374038E+01 0.473465E-01 - queue fft (serial) : 0.202244E+01 0.256005E-01 - queue fft (message passing): 0.143602E+01 0.181775E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:16 2011 <<< - Line search: - step= 1.00 grad=-5.2D-04 hess= 1.6D-03 energy= -208.505418 mode=bracket - new step= 0.16 predicted energy= -208.506532 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992336842971 48.00000000000000 7.6631570294694029E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.816 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.194 beta= 98.161 gamma= 88.685 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64261151 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025573E+03 -0.40244E-05 0.31247E-03 - 20 -0.2085025642E+03 -0.53616E-07 0.18119E-06 - 30 -0.2085025644E+03 -0.23457E-08 0.39303E-08 - 40 -0.2085025644E+03 -0.91872E-09 0.49454E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025644E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427794078E+02 ( 0.50579E+00/electron) - hartree energy : 0.4590778743E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5251317827E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022562435E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474734916E+03 ( 0.30724E+01/electron) - V_local (planewave) : -0.1438571440E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3257277621E+01 ( -0.67860E-01/electron) - V_Coul (planewave) : 0.9181557486E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6789670404E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353742051E+00 - - orbital energies: - 0.7065666E+00 ( 19.227eV) - 0.6105210E+00 ( 16.613eV) - 0.5794290E+00 ( 15.767eV) - 0.5642489E+00 ( 15.354eV) - 0.5590454E+00 ( 15.213eV) - 0.5462012E+00 ( 14.863eV) - 0.5456902E+00 ( 14.849eV) - 0.5446825E+00 ( 14.822eV) - 0.5319456E+00 ( 14.475eV) - 0.5163012E+00 ( 14.049eV) - 0.5076402E+00 ( 13.814eV) - 0.4954445E+00 ( 13.482eV) - 0.4723639E+00 ( 12.854eV) - 0.4657564E+00 ( 12.674eV) - 0.4635302E+00 ( 12.613eV) - 0.4342070E+00 ( 11.815eV) - 0.4257296E+00 ( 11.585eV) - 0.4211812E+00 ( 11.461eV) - 0.4034321E+00 ( 10.978eV) - 0.3922861E+00 ( 10.675eV) - 0.3627842E+00 ( 9.872eV) - 0.3539353E+00 ( 9.631eV) - 0.3407853E+00 ( 9.273eV) - 0.3297870E+00 ( 8.974eV) - 0.3213617E+00 ( 8.745eV) - 0.3190791E+00 ( 8.683eV) - 0.3173632E+00 ( 8.636eV) - 0.2988175E+00 ( 8.131eV) - 0.2748647E+00 ( 7.480eV) - 0.2352795E+00 ( 6.402eV) - 0.2088810E+00 ( 5.684eV) - 0.2047695E+00 ( 5.572eV) - 0.1838145E+00 ( 5.002eV) - 0.1828561E+00 ( 4.976eV) - 0.1692430E+00 ( 4.605eV) - 0.1563327E+00 ( 4.254eV) - -0.5458007E-01 ( -1.485eV) - -0.8988226E-01 ( -2.446eV) - -0.1145449E+00 ( -3.117eV) - -0.1278182E+00 ( -3.478eV) - -0.1352549E+00 ( -3.681eV) - -0.1437538E+00 ( -3.912eV) - -0.1732347E+00 ( -4.714eV) - -0.2264189E+00 ( -6.161eV) - -0.2524268E+00 ( -6.869eV) - -0.2840288E+00 ( -7.729eV) - -0.3069464E+00 ( -8.353eV) - -0.3982969E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025644E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310658E+01 - main loop : 0.113668E+02 - epilogue : 0.357261E-01 - total : 0.145091E+02 - cputime/step: 0.151557E+00 ( 75 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.904830E-01 0.120644E-02 - dot products : 0.209589E+01 0.279452E-01 - geodesic : 0.201917E+01 0.269223E-01 - ffm_dgemm : 0.395936E+00 0.527914E-02 - fmf_dgemm : 0.162392E+01 0.216523E-01 - m_diagonalize : 0.388405E-01 0.517874E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265144E+00 0.353525E-02 - local pseudopotentials : 0.569105E-03 0.758807E-05 - non-local pseudopotentials : 0.280003E+01 0.373337E-01 - hartree potentials : 0.106168E-01 0.141557E-03 - ion-ion interaction : 0.118250E+01 0.157667E-01 - structure factors : 0.892940E-01 0.119059E-02 - phase factors : 0.541210E-04 0.721614E-06 - masking and packing : 0.366009E+00 0.488012E-02 - queue fft : 0.347280E+01 0.463041E-01 - queue fft (serial) : 0.190520E+01 0.254027E-01 - queue fft (message passing): 0.129479E+01 0.172638E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.811 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.226 beta= 98.160 gamma= 88.693 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258866 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025035E+03 -0.71764E-07 0.66690E-05 - 20 -0.2085025037E+03 -0.10450E-08 0.30935E-08 - 30 -0.2085025037E+03 -0.73489E-09 0.43206E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025037E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427655267E+02 ( 0.50576E+00/electron) - hartree energy : 0.4590757044E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5251246750E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022548087E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474697445E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438565418E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3256000549E+01 ( -0.67833E-01/electron) - V_Coul (planewave) : 0.9181514087E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6789579034E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353794349E+00 - - orbital energies: - 0.7065828E+00 ( 19.227eV) - 0.6104809E+00 ( 16.612eV) - 0.5794195E+00 ( 15.767eV) - 0.5641621E+00 ( 15.352eV) - 0.5589881E+00 ( 15.211eV) - 0.5461285E+00 ( 14.861eV) - 0.5456808E+00 ( 14.849eV) - 0.5447073E+00 ( 14.822eV) - 0.5319017E+00 ( 14.474eV) - 0.5162052E+00 ( 14.047eV) - 0.5076184E+00 ( 13.813eV) - 0.4954327E+00 ( 13.482eV) - 0.4724147E+00 ( 12.855eV) - 0.4657652E+00 ( 12.674eV) - 0.4635148E+00 ( 12.613eV) - 0.4341797E+00 ( 11.815eV) - 0.4257254E+00 ( 11.585eV) - 0.4211098E+00 ( 11.459eV) - 0.4034610E+00 ( 10.979eV) - 0.3922587E+00 ( 10.674eV) - 0.3627892E+00 ( 9.872eV) - 0.3539531E+00 ( 9.632eV) - 0.3407719E+00 ( 9.273eV) - 0.3297139E+00 ( 8.972eV) - 0.3214213E+00 ( 8.746eV) - 0.3190698E+00 ( 8.682eV) - 0.3173380E+00 ( 8.635eV) - 0.2988378E+00 ( 8.132eV) - 0.2748654E+00 ( 7.480eV) - 0.2352337E+00 ( 6.401eV) - 0.2088874E+00 ( 5.684eV) - 0.2047627E+00 ( 5.572eV) - 0.1837972E+00 ( 5.001eV) - 0.1827902E+00 ( 4.974eV) - 0.1692914E+00 ( 4.607eV) - 0.1563574E+00 ( 4.255eV) - -0.5458817E-01 ( -1.485eV) - -0.8999849E-01 ( -2.449eV) - -0.1146001E+00 ( -3.118eV) - -0.1278562E+00 ( -3.479eV) - -0.1352542E+00 ( -3.680eV) - -0.1437140E+00 ( -3.911eV) - -0.1732225E+00 ( -4.714eV) - -0.2264308E+00 ( -6.162eV) - -0.2524362E+00 ( -6.869eV) - -0.2839906E+00 ( -7.728eV) - -0.3069659E+00 ( -8.353eV) - -0.3982839E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025037E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308249E+01 - main loop : 0.769804E+01 - epilogue : 0.387371E-01 - total : 0.108193E+02 - cputime/step: 0.153961E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.620291E-01 0.124058E-02 - dot products : 0.138024E+01 0.276048E-01 - geodesic : 0.136266E+01 0.272531E-01 - ffm_dgemm : 0.254911E+00 0.509822E-02 - fmf_dgemm : 0.104819E+01 0.209639E-01 - m_diagonalize : 0.252931E-01 0.505862E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176964E+00 0.353929E-02 - local pseudopotentials : 0.595808E-03 0.119162E-04 - non-local pseudopotentials : 0.182031E+01 0.364061E-01 - hartree potentials : 0.680923E-02 0.136185E-03 - ion-ion interaction : 0.886549E+00 0.177310E-01 - structure factors : 0.633988E-01 0.126798E-02 - phase factors : 0.541210E-04 0.108242E-05 - masking and packing : 0.258559E+00 0.517118E-02 - queue fft : 0.234651E+01 0.469302E-01 - queue fft (serial) : 0.128088E+01 0.256175E-01 - queue fft (message passing): 0.885120E+00 0.177024E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.807 9.610 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.248 beta= 98.159 gamma= 88.699 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64257353 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085064683E+03 -0.11192E-06 0.81063E-05 - 20 -0.2085064685E+03 -0.19304E-08 0.40322E-08 - 30 -0.2085064685E+03 -0.74247E-09 0.45949E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085064685E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427541778E+02 ( 0.50574E+00/electron) - hartree energy : 0.4591150470E+02 ( 0.95649E+00/electron) - exc-corr energy : -0.5251289428E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022538627E+03 ( -0.96311E+01/ion) - - kinetic (planewave) : 0.1474789870E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1438681455E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3262057743E+01 ( -0.67960E-01/electron) - V_Coul (planewave) : 0.9182300941E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6789637539E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353974470E+00 - - orbital energies: - 0.7065849E+00 ( 19.227eV) - 0.6105031E+00 ( 16.613eV) - 0.5794524E+00 ( 15.768eV) - 0.5638949E+00 ( 15.344eV) - 0.5585962E+00 ( 15.200eV) - 0.5459917E+00 ( 14.857eV) - 0.5457700E+00 ( 14.851eV) - 0.5446507E+00 ( 14.821eV) - 0.5318620E+00 ( 14.473eV) - 0.5161477E+00 ( 14.045eV) - 0.5076422E+00 ( 13.814eV) - 0.4954398E+00 ( 13.482eV) - 0.4725262E+00 ( 12.858eV) - 0.4657395E+00 ( 12.674eV) - 0.4635582E+00 ( 12.614eV) - 0.4341673E+00 ( 11.814eV) - 0.4255838E+00 ( 11.581eV) - 0.4208987E+00 ( 11.453eV) - 0.4034276E+00 ( 10.978eV) - 0.3921973E+00 ( 10.672eV) - 0.3628559E+00 ( 9.874eV) - 0.3539638E+00 ( 9.632eV) - 0.3407696E+00 ( 9.273eV) - 0.3296623E+00 ( 8.971eV) - 0.3213746E+00 ( 8.745eV) - 0.3190731E+00 ( 8.682eV) - 0.3173850E+00 ( 8.637eV) - 0.2988731E+00 ( 8.133eV) - 0.2748152E+00 ( 7.478eV) - 0.2352752E+00 ( 6.402eV) - 0.2089168E+00 ( 5.685eV) - 0.2047860E+00 ( 5.573eV) - 0.1838124E+00 ( 5.002eV) - 0.1827281E+00 ( 4.972eV) - 0.1693005E+00 ( 4.607eV) - 0.1564308E+00 ( 4.257eV) - -0.5450524E-01 ( -1.483eV) - -0.9001423E-01 ( -2.449eV) - -0.1145844E+00 ( -3.118eV) - -0.1278269E+00 ( -3.478eV) - -0.1352239E+00 ( -3.680eV) - -0.1436413E+00 ( -3.909eV) - -0.1732263E+00 ( -4.714eV) - -0.2264245E+00 ( -6.161eV) - -0.2523901E+00 ( -6.868eV) - -0.2839582E+00 ( -7.727eV) - -0.3069047E+00 ( -8.351eV) - -0.3982477E+00 ( -10.837eV) - - Total PSPW energy : -0.2085064685E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306961E+01 - main loop : 0.794336E+01 - epilogue : 0.355730E-01 - total : 0.110485E+02 - cputime/step: 0.152757E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.646024E-01 0.124235E-02 - dot products : 0.142391E+01 0.273829E-01 - geodesic : 0.147283E+01 0.283237E-01 - ffm_dgemm : 0.285688E+00 0.549399E-02 - fmf_dgemm : 0.111227E+01 0.213898E-01 - m_diagonalize : 0.276761E-01 0.532233E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184210E+00 0.354249E-02 - local pseudopotentials : 0.573158E-03 0.110223E-04 - non-local pseudopotentials : 0.177605E+01 0.341547E-01 - hartree potentials : 0.711370E-02 0.136802E-03 - ion-ion interaction : 0.886692E+00 0.170518E-01 - structure factors : 0.626669E-01 0.120513E-02 - phase factors : 0.610352E-04 0.117375E-05 - masking and packing : 0.274887E+00 0.528629E-02 - queue fft : 0.246178E+01 0.473420E-01 - queue fft (serial) : 0.132964E+01 0.255700E-01 - queue fft (message passing): 0.947912E+00 0.182291E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:53 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995134447356 48.00000000000000 4.8655526441621078E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.811 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.226 beta= 98.160 gamma= 88.693 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258866 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025040E+03 -0.89716E-07 0.70855E-05 - 20 -0.2085025041E+03 -0.12513E-08 0.30217E-08 - 30 -0.2085025041E+03 -0.87444E-09 0.42215E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025041E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427654106E+02 ( 0.50576E+00/electron) - hartree energy : 0.4590751090E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5251246521E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022548558E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474697539E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438564166E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3256031252E+01 ( -0.67834E-01/electron) - V_Coul (planewave) : 0.9181502179E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6789578675E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353795242E+00 - - orbital energies: - 0.7065851E+00 ( 19.227eV) - 0.6104827E+00 ( 16.612eV) - 0.5794176E+00 ( 15.767eV) - 0.5641627E+00 ( 15.352eV) - 0.5589887E+00 ( 15.211eV) - 0.5461283E+00 ( 14.861eV) - 0.5456813E+00 ( 14.849eV) - 0.5447075E+00 ( 14.822eV) - 0.5319012E+00 ( 14.474eV) - 0.5162036E+00 ( 14.047eV) - 0.5076178E+00 ( 13.813eV) - 0.4954321E+00 ( 13.481eV) - 0.4724148E+00 ( 12.855eV) - 0.4657641E+00 ( 12.674eV) - 0.4635151E+00 ( 12.613eV) - 0.4341777E+00 ( 11.815eV) - 0.4257256E+00 ( 11.585eV) - 0.4211102E+00 ( 11.459eV) - 0.4034612E+00 ( 10.979eV) - 0.3922583E+00 ( 10.674eV) - 0.3627892E+00 ( 9.872eV) - 0.3539526E+00 ( 9.632eV) - 0.3407715E+00 ( 9.273eV) - 0.3297135E+00 ( 8.972eV) - 0.3214204E+00 ( 8.746eV) - 0.3190699E+00 ( 8.682eV) - 0.3173381E+00 ( 8.635eV) - 0.2988381E+00 ( 8.132eV) - 0.2748656E+00 ( 7.480eV) - 0.2352340E+00 ( 6.401eV) - 0.2088878E+00 ( 5.684eV) - 0.2047617E+00 ( 5.572eV) - 0.1837985E+00 ( 5.001eV) - 0.1827902E+00 ( 4.974eV) - 0.1692907E+00 ( 4.607eV) - 0.1563566E+00 ( 4.255eV) - -0.5458875E-01 ( -1.485eV) - -0.8999768E-01 ( -2.449eV) - -0.1146009E+00 ( -3.118eV) - -0.1278556E+00 ( -3.479eV) - -0.1352551E+00 ( -3.681eV) - -0.1437138E+00 ( -3.911eV) - -0.1732237E+00 ( -4.714eV) - -0.2264317E+00 ( -6.162eV) - -0.2524364E+00 ( -6.869eV) - -0.2839894E+00 ( -7.728eV) - -0.3069664E+00 ( -8.353eV) - -0.3982843E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025041E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308313E+01 - main loop : 0.749486E+01 - epilogue : 0.390739E-01 - total : 0.106171E+02 - cputime/step: 0.152956E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.607936E-01 0.124069E-02 - dot products : 0.131305E+01 0.267969E-01 - geodesic : 0.124282E+01 0.253636E-01 - ffm_dgemm : 0.255624E+00 0.521681E-02 - fmf_dgemm : 0.103841E+01 0.211919E-01 - m_diagonalize : 0.257411E-01 0.525329E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173632E+00 0.354350E-02 - local pseudopotentials : 0.554085E-03 0.113079E-04 - non-local pseudopotentials : 0.178675E+01 0.364644E-01 - hartree potentials : 0.673652E-02 0.137480E-03 - ion-ion interaction : 0.889113E+00 0.181452E-01 - structure factors : 0.626037E-01 0.127763E-02 - phase factors : 0.650883E-04 0.132833E-05 - masking and packing : 0.255605E+00 0.521642E-02 - queue fft : 0.231056E+01 0.471544E-01 - queue fft (serial) : 0.125823E+01 0.256781E-01 - queue fft (message passing): 0.875220E+00 0.178616E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:03 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.811 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.226 beta= 98.160 gamma= 88.693 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258866 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025050E+03 -0.26412E-09 0.18064E-07 - 20 -0.2085025050E+03 -0.11491E-09 0.96781E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025050E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427657923E+02 ( 0.50576E+00/electron) - hartree energy : 0.4590745348E+02 ( 0.95641E+00/electron) - exc-corr energy : -0.5251245935E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022549500E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474697172E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438562659E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3256000414E+01 ( -0.67833E-01/electron) - V_Coul (planewave) : 0.9181490697E+02 ( 0.19128E+01/electron) - V_xc. (planewave) : -0.6789577855E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353792243E+00 - - orbital energies: - 0.7065846E+00 ( 19.227eV) - 0.6104857E+00 ( 16.612eV) - 0.5794161E+00 ( 15.767eV) - 0.5641626E+00 ( 15.352eV) - 0.5589879E+00 ( 15.211eV) - 0.5461289E+00 ( 14.861eV) - 0.5456807E+00 ( 14.849eV) - 0.5447082E+00 ( 14.822eV) - 0.5319019E+00 ( 14.474eV) - 0.5162017E+00 ( 14.047eV) - 0.5076179E+00 ( 13.813eV) - 0.4954314E+00 ( 13.481eV) - 0.4724162E+00 ( 12.855eV) - 0.4657637E+00 ( 12.674eV) - 0.4635151E+00 ( 12.613eV) - 0.4341748E+00 ( 11.815eV) - 0.4257280E+00 ( 11.585eV) - 0.4211112E+00 ( 11.459eV) - 0.4034606E+00 ( 10.979eV) - 0.3922583E+00 ( 10.674eV) - 0.3627906E+00 ( 9.872eV) - 0.3539531E+00 ( 9.632eV) - 0.3407722E+00 ( 9.273eV) - 0.3297126E+00 ( 8.972eV) - 0.3214201E+00 ( 8.746eV) - 0.3190705E+00 ( 8.682eV) - 0.3173392E+00 ( 8.635eV) - 0.2988393E+00 ( 8.132eV) - 0.2748659E+00 ( 7.480eV) - 0.2352333E+00 ( 6.401eV) - 0.2088901E+00 ( 5.684eV) - 0.2047614E+00 ( 5.572eV) - 0.1838002E+00 ( 5.001eV) - 0.1827916E+00 ( 4.974eV) - 0.1692918E+00 ( 4.607eV) - 0.1563586E+00 ( 4.255eV) - -0.5458651E-01 ( -1.485eV) - -0.8999845E-01 ( -2.449eV) - -0.1146000E+00 ( -3.118eV) - -0.1278554E+00 ( -3.479eV) - -0.1352546E+00 ( -3.680eV) - -0.1437152E+00 ( -3.911eV) - -0.1732233E+00 ( -4.714eV) - -0.2264326E+00 ( -6.162eV) - -0.2524371E+00 ( -6.869eV) - -0.2839851E+00 ( -7.728eV) - -0.3069650E+00 ( -8.353eV) - -0.3982830E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025050E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223879E+00 - main loop : 0.450191E+01 - epilogue : 0.392170E-01 - total : 0.476500E+01 - cputime/step: 0.155238E+00 ( 29 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.372171E-01 0.128335E-02 - dot products : 0.771253E+00 0.265949E-01 - geodesic : 0.708586E+00 0.244340E-01 - ffm_dgemm : 0.135996E+00 0.468953E-02 - fmf_dgemm : 0.559299E+00 0.192862E-01 - m_diagonalize : 0.136137E-01 0.469438E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.102722E+00 0.354214E-02 - local pseudopotentials : 0.612020E-03 0.211042E-04 - non-local pseudopotentials : 0.106162E+01 0.366074E-01 - hartree potentials : 0.383401E-02 0.132207E-03 - ion-ion interaction : 0.590734E+00 0.203701E-01 - structure factors : 0.395386E-01 0.136340E-02 - phase factors : 0.619888E-04 0.213755E-05 - masking and packing : 0.160546E+00 0.553608E-02 - queue fft : 0.138024E+01 0.475945E-01 - queue fft (serial) : 0.750679E+00 0.258855E-01 - queue fft (message passing): 0.525625E+00 0.181250E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:08 2011 <<< -warning: line search wanted E= -208.506532 found E= -208.502564 Giving up search, set alpha= 0.02 - - -------- - Step 121 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95865540 5.54505350 3.05115237 - 2 Si 14.0000 4.35795857 6.37845721 6.55812074 - 3 Si 14.0000 1.96844120 10.03027239 3.33066057 - 4 Si 14.0000 3.34817277 1.89323832 6.27861254 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19850237 9.22625370 8.71505542 - 7 Mg 12.0000 4.11811160 2.69725701 0.89421769 - 8 O 8.0000 0.10558079 8.31686987 1.64326063 - 9 O 8.0000 5.21103318 3.60664084 7.96601248 - 10 O 8.0000 3.47752536 7.29861659 3.46451826 - 11 O 8.0000 1.83908862 4.62489412 6.14475485 - 12 O 8.0000 0.55316515 5.91953103 9.54994350 - 13 O 8.0000 4.76344882 6.00397968 0.05932961 - 14 O 8.0000 1.25908051 2.14944727 2.33138400 - 15 O 8.0000 4.05753346 9.77406344 7.27788911 - 16 O 8.0000 4.58715850 11.37350164 3.56206011 - 17 O 8.0000 0.72945547 0.55000907 6.04721299 - 18 O 8.0000 0.11146219 7.77182582 5.60633755 - 19 O 8.0000 5.20515179 4.15168489 4.00293555 - 20 H 1.0000 5.55100376 9.34551816 4.85515754 - 21 H 1.0000 -0.23438979 2.57799255 4.75411557 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.810 9.609 > - a= 6.720 b= 10.960 c= 9.745 - alpha= 85.231 beta= 98.159 gamma= 88.695 - omega= 707.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.810 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.231 beta= 98.159 gamma= 88.695 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258487 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085065004E+03 -0.62570E-07 0.54599E-05 - 20 -0.2085065005E+03 -0.79909E-09 0.17624E-08 - 30 -0.2085065005E+03 -0.73639E-09 0.30797E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085065005E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427611672E+02 ( 0.50575E+00/electron) - hartree energy : 0.4591162860E+02 ( 0.95649E+00/electron) - exc-corr energy : -0.5251324890E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022545714E+03 ( -0.96312E+01/ion) - - kinetic (planewave) : 0.1474808634E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1438684670E+03 ( -0.29973E+01/electron) - V_nl (planewave) : -0.3262705212E+01 ( -0.67973E-01/electron) - V_Coul (planewave) : 0.9182325721E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6789683169E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353948019E+00 - - orbital energies: - 0.7065764E+00 ( 19.227eV) - 0.6105233E+00 ( 16.613eV) - 0.5794568E+00 ( 15.768eV) - 0.5639375E+00 ( 15.346eV) - 0.5586242E+00 ( 15.201eV) - 0.5460290E+00 ( 14.858eV) - 0.5457718E+00 ( 14.851eV) - 0.5446425E+00 ( 14.821eV) - 0.5318836E+00 ( 14.473eV) - 0.5161956E+00 ( 14.047eV) - 0.5076533E+00 ( 13.814eV) - 0.4954460E+00 ( 13.482eV) - 0.4725007E+00 ( 12.857eV) - 0.4657351E+00 ( 12.673eV) - 0.4635661E+00 ( 12.614eV) - 0.4341809E+00 ( 11.815eV) - 0.4255861E+00 ( 11.581eV) - 0.4209346E+00 ( 11.454eV) - 0.4034130E+00 ( 10.978eV) - 0.3922111E+00 ( 10.673eV) - 0.3628533E+00 ( 9.874eV) - 0.3539547E+00 ( 9.632eV) - 0.3407761E+00 ( 9.273eV) - 0.3296992E+00 ( 8.972eV) - 0.3213444E+00 ( 8.744eV) - 0.3190780E+00 ( 8.683eV) - 0.3173981E+00 ( 8.637eV) - 0.2988630E+00 ( 8.133eV) - 0.2748149E+00 ( 7.478eV) - 0.2352984E+00 ( 6.403eV) - 0.2089136E+00 ( 5.685eV) - 0.2047894E+00 ( 5.573eV) - 0.1838214E+00 ( 5.002eV) - 0.1827610E+00 ( 4.973eV) - 0.1692763E+00 ( 4.606eV) - 0.1564182E+00 ( 4.256eV) - -0.5450156E-01 ( -1.483eV) - -0.8995559E-01 ( -2.448eV) - -0.1145568E+00 ( -3.117eV) - -0.1278075E+00 ( -3.478eV) - -0.1352242E+00 ( -3.680eV) - -0.1436610E+00 ( -3.909eV) - -0.1732325E+00 ( -4.714eV) - -0.2264184E+00 ( -6.161eV) - -0.2523851E+00 ( -6.868eV) - -0.2839772E+00 ( -7.727eV) - -0.3068951E+00 ( -8.351eV) - -0.3982541E+00 ( -10.837eV) - - Total PSPW energy : -0.2085065005E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00050 -0.00259 -0.00143 ) - 2 Si ( 0.00050 0.00259 0.00143 ) - 3 Si ( 0.00332 -0.00183 0.00364 ) - 4 Si ( -0.00332 0.00183 -0.00364 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00032 -0.00131 -0.00135 ) - 7 Mg ( 0.00032 0.00131 0.00135 ) - 8 O ( -0.00763 0.00459 -0.01274 ) - 9 O ( 0.00763 -0.00459 0.01274 ) - 10 O ( -0.00583 -0.00060 -0.01092 ) - 11 O ( 0.00583 0.00060 0.01092 ) - 12 O ( -0.00233 0.00632 -0.00523 ) - 13 O ( 0.00233 -0.00632 0.00523 ) - 14 O ( -0.00351 0.00885 0.00402 ) - 15 O ( 0.00351 -0.00885 -0.00402 ) - 16 O ( -0.00760 -0.01553 -0.00779 ) - 17 O ( 0.00760 0.01553 0.00779 ) - 18 O ( -0.00316 -0.00340 0.00145 ) - 19 O ( 0.00316 0.00340 -0.00145 ) - 20 H ( 0.00014 0.00175 -0.00095 ) - 21 H ( -0.00014 -0.00175 0.00095 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.447648E-01 - |F|/nion = 0.213166E-02 - max|Fatom|= 0.189595E-01 ( 0.975eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00077 -0.00200 0.00059 ) - ( -0.00418 -0.00240 -0.00478 ) - ( 0.00032 -0.00401 -0.00257 ) - =================================================== - |S| = 0.85923E-02 - pressure = -.140E-02 au - = -.412E+00 Mbar - = -.412E+02 GPa - = -.407E+06 atm - - - dE/da = 0.00067 - dE/db = -0.00240 - dE/dc = -0.00302 - dE/dalpha = 0.04440 - dE/dbeta = -0.00213 - dE/dgamma = 0.02838 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306989E+01 - main loop : 0.122245E+02 - epilogue : 0.367830E-01 - total : 0.153312E+02 - cputime/step: 0.244490E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.881946E-01 0.176389E-02 - dot products : 0.156374E+01 0.312747E-01 - geodesic : 0.134273E+01 0.268546E-01 - ffm_dgemm : 0.259143E+00 0.518287E-02 - fmf_dgemm : 0.103085E+01 0.206170E-01 - m_diagonalize : 0.250869E-01 0.501738E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177026E+00 0.354051E-02 - local pseudopotentials : 0.464129E-02 0.928259E-04 - non-local pseudopotentials : 0.206115E+01 0.412230E-01 - hartree potentials : 0.670671E-02 0.134134E-03 - ion-ion interaction : 0.183218E+01 0.366436E-01 - structure factors : 0.783389E-01 0.156678E-02 - phase factors : 0.612736E-04 0.122547E-05 - masking and packing : 0.280611E+00 0.561222E-02 - queue fft : 0.237042E+01 0.474084E-01 - queue fft (serial) : 0.127704E+01 0.255408E-01 - queue fft (message passing): 0.915544E+00 0.183109E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:24 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 121 -208.50650052 -1.0D-05 0.17018 0.05159 0.00001 0.00009 7056.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995141954203 48.00000000000000 4.8580457971070246E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.160 0.000 > - a2=< 0.000 10.962 0.000 > - a3=< -1.404 0.832 9.607 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.962 c= 9.745 - alpha= 85.102 beta= 98.166 gamma= 88.635 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64263872 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062393E+03 -0.44341E-05 0.66085E-03 - 20 -0.2085062471E+03 -0.56857E-07 0.19436E-06 - 30 -0.2085062472E+03 -0.22069E-08 0.40009E-08 - 40 -0.2085062472E+03 -0.62289E-09 0.80022E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062472E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427360557E+02 ( 0.50570E+00/electron) - hartree energy : 0.4593248965E+02 ( 0.95693E+00/electron) - exc-corr energy : -0.5251634930E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2022319840E+03 ( -0.96301E+01/ion) - - kinetic (planewave) : 0.1474963835E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1439184074E+03 ( -0.29983E+01/electron) - V_nl (planewave) : -0.3268379652E+01 ( -0.68091E-01/electron) - V_Coul (planewave) : 0.9186497931E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6790097014E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8354291475E+00 - - orbital energies: - 0.7065265E+00 ( 19.226eV) - 0.6105027E+00 ( 16.613eV) - 0.5794216E+00 ( 15.767eV) - 0.5648679E+00 ( 15.371eV) - 0.5592585E+00 ( 15.218eV) - 0.5462372E+00 ( 14.864eV) - 0.5457138E+00 ( 14.850eV) - 0.5437949E+00 ( 14.798eV) - 0.5320298E+00 ( 14.477eV) - 0.5167343E+00 ( 14.061eV) - 0.5076559E+00 ( 13.814eV) - 0.4955433E+00 ( 13.485eV) - 0.4716917E+00 ( 12.835eV) - 0.4657363E+00 ( 12.673eV) - 0.4635230E+00 ( 12.613eV) - 0.4343655E+00 ( 11.820eV) - 0.4254963E+00 ( 11.578eV) - 0.4215629E+00 ( 11.471eV) - 0.4031939E+00 ( 10.972eV) - 0.3922429E+00 ( 10.674eV) - 0.3626696E+00 ( 9.869eV) - 0.3539880E+00 ( 9.633eV) - 0.3405743E+00 ( 9.268eV) - 0.3300177E+00 ( 8.980eV) - 0.3211563E+00 ( 8.739eV) - 0.3190714E+00 ( 8.682eV) - 0.3172672E+00 ( 8.633eV) - 0.2986771E+00 ( 8.127eV) - 0.2747195E+00 ( 7.476eV) - 0.2355257E+00 ( 6.409eV) - 0.2085567E+00 ( 5.675eV) - 0.2045576E+00 ( 5.566eV) - 0.1836847E+00 ( 4.998eV) - 0.1832421E+00 ( 4.986eV) - 0.1688160E+00 ( 4.594eV) - 0.1558676E+00 ( 4.241eV) - -0.5466478E-01 ( -1.488eV) - -0.8928825E-01 ( -2.430eV) - -0.1143934E+00 ( -3.113eV) - -0.1277232E+00 ( -3.476eV) - -0.1354511E+00 ( -3.686eV) - -0.1439427E+00 ( -3.917eV) - -0.1734002E+00 ( -4.718eV) - -0.2265772E+00 ( -6.166eV) - -0.2522886E+00 ( -6.865eV) - -0.2844877E+00 ( -7.741eV) - -0.3069981E+00 ( -8.354eV) - -0.3984723E+00 ( -10.843eV) - - Total PSPW energy : -0.2085062472E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308647E+01 - main loop : 0.114845E+02 - epilogue : 0.388448E-01 - total : 0.146098E+02 - cputime/step: 0.149149E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.945551E-01 0.122799E-02 - dot products : 0.207704E+01 0.269746E-01 - geodesic : 0.207578E+01 0.269582E-01 - ffm_dgemm : 0.415236E+00 0.539268E-02 - fmf_dgemm : 0.164193E+01 0.213238E-01 - m_diagonalize : 0.402777E-01 0.523087E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272448E+00 0.353828E-02 - local pseudopotentials : 0.602007E-03 0.781827E-05 - non-local pseudopotentials : 0.265773E+01 0.345160E-01 - hartree potentials : 0.106897E-01 0.138828E-03 - ion-ion interaction : 0.118330E+01 0.153676E-01 - structure factors : 0.881169E-01 0.114438E-02 - phase factors : 0.560284E-04 0.727641E-06 - masking and packing : 0.391735E+00 0.508747E-02 - queue fft : 0.361704E+01 0.469746E-01 - queue fft (serial) : 0.196126E+01 0.254709E-01 - queue fft (message passing): 0.138099E+01 0.179349E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:38 2011 <<< - Line search: - step= 1.00 grad=-6.1D-04 hess= 8.6D-04 energy= -208.506247 mode=bracket - new step= 0.35 predicted energy= -208.506607 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.156 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.403 0.818 9.609 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.013 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.186 beta= 98.162 gamma= 88.674 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64260343 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085060054E+03 -0.15054E-05 0.27698E-03 - 20 -0.2085060080E+03 -0.18744E-07 0.61448E-07 - 30 -0.2085060080E+03 -0.76422E-09 0.12009E-08 - 40 -0.2085060080E+03 -0.73287E-09 0.38174E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085060080E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427515132E+02 ( 0.50573E+00/electron) - hartree energy : 0.4591842864E+02 ( 0.95663E+00/electron) - exc-corr energy : -0.5251417780E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022466249E+03 ( -0.96308E+01/ion) - - kinetic (planewave) : 0.1474848064E+03 ( 0.30726E+01/electron) - V_local (planewave) : -0.1438842563E+03 ( -0.29976E+01/electron) - V_nl (planewave) : -0.3264184022E+01 ( -0.68004E-01/electron) - V_Coul (planewave) : 0.9183685728E+02 ( 0.19133E+01/electron) - V_xc. (planewave) : -0.6789807200E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8354057485E+00 - - orbital energies: - 0.7065204E+00 ( 19.226eV) - 0.6105498E+00 ( 16.614eV) - 0.5794073E+00 ( 15.767eV) - 0.5644191E+00 ( 15.359eV) - 0.5590784E+00 ( 15.213eV) - 0.5461112E+00 ( 14.861eV) - 0.5456760E+00 ( 14.849eV) - 0.5443491E+00 ( 14.813eV) - 0.5319842E+00 ( 14.476eV) - 0.5163304E+00 ( 14.050eV) - 0.5076355E+00 ( 13.814eV) - 0.4954624E+00 ( 13.482eV) - 0.4721265E+00 ( 12.847eV) - 0.4657879E+00 ( 12.675eV) - 0.4635074E+00 ( 12.613eV) - 0.4342728E+00 ( 11.817eV) - 0.4255831E+00 ( 11.581eV) - 0.4212787E+00 ( 11.464eV) - 0.4033623E+00 ( 10.976eV) - 0.3922686E+00 ( 10.674eV) - 0.3627642E+00 ( 9.871eV) - 0.3539605E+00 ( 9.632eV) - 0.3406731E+00 ( 9.270eV) - 0.3297916E+00 ( 8.974eV) - 0.3213578E+00 ( 8.745eV) - 0.3190395E+00 ( 8.682eV) - 0.3173120E+00 ( 8.635eV) - 0.2987459E+00 ( 8.129eV) - 0.2748329E+00 ( 7.479eV) - 0.2353133E+00 ( 6.403eV) - 0.2087098E+00 ( 5.679eV) - 0.2046787E+00 ( 5.570eV) - 0.1837506E+00 ( 5.000eV) - 0.1829542E+00 ( 4.978eV) - 0.1691588E+00 ( 4.603eV) - 0.1561195E+00 ( 4.248eV) - -0.5461421E-01 ( -1.486eV) - -0.8976742E-01 ( -2.443eV) - -0.1145083E+00 ( -3.116eV) - -0.1278060E+00 ( -3.478eV) - -0.1352983E+00 ( -3.682eV) - -0.1437798E+00 ( -3.912eV) - -0.1732631E+00 ( -4.715eV) - -0.2264610E+00 ( -6.162eV) - -0.2523706E+00 ( -6.867eV) - -0.2841276E+00 ( -7.732eV) - -0.3069721E+00 ( -8.353eV) - -0.3983294E+00 ( -10.839eV) - - Total PSPW energy : -0.2085060080E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307350E+01 - main loop : 0.110629E+02 - epilogue : 0.387471E-01 - total : 0.141751E+02 - cputime/step: 0.149498E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.923941E-01 0.124857E-02 - dot products : 0.197904E+01 0.267438E-01 - geodesic : 0.206398E+01 0.278916E-01 - ffm_dgemm : 0.384916E+00 0.520157E-02 - fmf_dgemm : 0.153180E+01 0.207000E-01 - m_diagonalize : 0.366511E-01 0.495286E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.262816E+00 0.355157E-02 - local pseudopotentials : 0.594854E-03 0.803857E-05 - non-local pseudopotentials : 0.243586E+01 0.329170E-01 - hartree potentials : 0.992823E-02 0.134165E-03 - ion-ion interaction : 0.118236E+01 0.159778E-01 - structure factors : 0.844445E-01 0.114114E-02 - phase factors : 0.619888E-04 0.837687E-06 - masking and packing : 0.396219E+00 0.535431E-02 - queue fft : 0.353896E+01 0.478238E-01 - queue fft (serial) : 0.190371E+01 0.257258E-01 - queue fft (message passing): 0.137342E+01 0.185597E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996047360334 47.99999999999999 3.9526396655276130E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.812 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.220 beta= 98.160 gamma= 88.690 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258947 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025441E+03 -0.33405E-06 0.48613E-04 - 20 -0.2085025447E+03 -0.60096E-08 0.17529E-07 - 30 -0.2085025447E+03 -0.96719E-09 0.31446E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025447E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427607836E+02 ( 0.50575E+00/electron) - hartree energy : 0.4590942264E+02 ( 0.95645E+00/electron) - exc-corr energy : -0.5251263847E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022525864E+03 ( -0.96311E+01/ion) - - kinetic (planewave) : 0.1474706597E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438610500E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3256352220E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9181884528E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6789602441E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353836729E+00 - - orbital energies: - 0.7065862E+00 ( 19.227eV) - 0.6104668E+00 ( 16.612eV) - 0.5794182E+00 ( 15.767eV) - 0.5642079E+00 ( 15.353eV) - 0.5590015E+00 ( 15.211eV) - 0.5461328E+00 ( 14.861eV) - 0.5456482E+00 ( 14.848eV) - 0.5446727E+00 ( 14.821eV) - 0.5318994E+00 ( 14.474eV) - 0.5162430E+00 ( 14.048eV) - 0.5076181E+00 ( 13.813eV) - 0.4954420E+00 ( 13.482eV) - 0.4723626E+00 ( 12.854eV) - 0.4657591E+00 ( 12.674eV) - 0.4635145E+00 ( 12.613eV) - 0.4341875E+00 ( 11.815eV) - 0.4257114E+00 ( 11.584eV) - 0.4211371E+00 ( 11.460eV) - 0.4034429E+00 ( 10.978eV) - 0.3922508E+00 ( 10.674eV) - 0.3627767E+00 ( 9.872eV) - 0.3539592E+00 ( 9.632eV) - 0.3407553E+00 ( 9.272eV) - 0.3297311E+00 ( 8.973eV) - 0.3214004E+00 ( 8.746eV) - 0.3190736E+00 ( 8.683eV) - 0.3173310E+00 ( 8.635eV) - 0.2988318E+00 ( 8.132eV) - 0.2748498E+00 ( 7.479eV) - 0.2352546E+00 ( 6.402eV) - 0.2088670E+00 ( 5.684eV) - 0.2047446E+00 ( 5.571eV) - 0.1837859E+00 ( 5.001eV) - 0.1828175E+00 ( 4.975eV) - 0.1692527E+00 ( 4.606eV) - 0.1563272E+00 ( 4.254eV) - -0.5459654E-01 ( -1.486eV) - -0.8995242E-01 ( -2.448eV) - -0.1145946E+00 ( -3.118eV) - -0.1278509E+00 ( -3.479eV) - -0.1352763E+00 ( -3.681eV) - -0.1437295E+00 ( -3.911eV) - -0.1732394E+00 ( -4.714eV) - -0.2264486E+00 ( -6.162eV) - -0.2524265E+00 ( -6.869eV) - -0.2840336E+00 ( -7.729eV) - -0.3069722E+00 ( -8.353eV) - -0.3983014E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025447E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309045E+01 - main loop : 0.901197E+01 - epilogue : 0.350552E-01 - total : 0.121375E+02 - cputime/step: 0.150200E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.731285E-01 0.121881E-02 - dot products : 0.164443E+01 0.274071E-01 - geodesic : 0.159926E+01 0.266543E-01 - ffm_dgemm : 0.312181E+00 0.520302E-02 - fmf_dgemm : 0.129177E+01 0.215295E-01 - m_diagonalize : 0.305393E-01 0.508988E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212250E+00 0.353750E-02 - local pseudopotentials : 0.540972E-03 0.901620E-05 - non-local pseudopotentials : 0.218577E+01 0.364295E-01 - hartree potentials : 0.837874E-02 0.139646E-03 - ion-ion interaction : 0.886442E+00 0.147740E-01 - structure factors : 0.689447E-01 0.114908E-02 - phase factors : 0.648499E-04 0.108083E-05 - masking and packing : 0.301285E+00 0.502141E-02 - queue fft : 0.279991E+01 0.466652E-01 - queue fft (serial) : 0.153523E+01 0.255872E-01 - queue fft (message passing): 0.104844E+01 0.174739E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.152 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.808 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.243 beta= 98.159 gamma= 88.700 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258030 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085064457E+03 -0.23044E-06 0.25234E-04 - 20 -0.2085064461E+03 -0.34674E-08 0.92968E-08 - 30 -0.2085064461E+03 -0.69490E-09 0.14846E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085064461E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2427635064E+02 ( 0.50576E+00/electron) - hartree energy : 0.4590972645E+02 ( 0.95645E+00/electron) - exc-corr energy : -0.5251295885E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022565555E+03 ( -0.96313E+01/ion) - - kinetic (planewave) : 0.1474793027E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1438638543E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3262106698E+01 ( -0.67961E-01/electron) - V_Coul (planewave) : 0.9181945290E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6789644400E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353914740E+00 - - orbital energies: - 0.7065761E+00 ( 19.227eV) - 0.6105307E+00 ( 16.614eV) - 0.5794559E+00 ( 15.768eV) - 0.5638777E+00 ( 15.344eV) - 0.5586028E+00 ( 15.200eV) - 0.5460118E+00 ( 14.858eV) - 0.5458147E+00 ( 14.852eV) - 0.5446690E+00 ( 14.821eV) - 0.5318787E+00 ( 14.473eV) - 0.5161415E+00 ( 14.045eV) - 0.5076497E+00 ( 13.814eV) - 0.4954343E+00 ( 13.482eV) - 0.4725612E+00 ( 12.859eV) - 0.4657421E+00 ( 12.674eV) - 0.4635640E+00 ( 12.614eV) - 0.4341686E+00 ( 11.814eV) - 0.4255987E+00 ( 11.581eV) - 0.4208953E+00 ( 11.453eV) - 0.4034366E+00 ( 10.978eV) - 0.3922143E+00 ( 10.673eV) - 0.3628663E+00 ( 9.874eV) - 0.3539513E+00 ( 9.632eV) - 0.3407901E+00 ( 9.273eV) - 0.3296698E+00 ( 8.971eV) - 0.3213760E+00 ( 8.745eV) - 0.3190723E+00 ( 8.682eV) - 0.3174000E+00 ( 8.637eV) - 0.2988723E+00 ( 8.133eV) - 0.2748308E+00 ( 7.479eV) - 0.2352705E+00 ( 6.402eV) - 0.2089348E+00 ( 5.685eV) - 0.2048063E+00 ( 5.573eV) - 0.1838299E+00 ( 5.002eV) - 0.1827224E+00 ( 4.972eV) - 0.1693226E+00 ( 4.608eV) - 0.1564520E+00 ( 4.257eV) - -0.5449472E-01 ( -1.483eV) - -0.9002059E-01 ( -2.450eV) - -0.1145722E+00 ( -3.118eV) - -0.1278189E+00 ( -3.478eV) - -0.1352025E+00 ( -3.679eV) - -0.1436383E+00 ( -3.909eV) - -0.1732145E+00 ( -4.713eV) - -0.2264029E+00 ( -6.161eV) - -0.2523962E+00 ( -6.868eV) - -0.2839283E+00 ( -7.726eV) - -0.3068920E+00 ( -8.351eV) - -0.3982348E+00 ( -10.837eV) - - Total PSPW energy : -0.2085064461E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309025E+01 - main loop : 0.860666E+01 - epilogue : 0.356510E-01 - total : 0.117326E+02 - cputime/step: 0.150994E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.691392E-01 0.121297E-02 - dot products : 0.158122E+01 0.277407E-01 - geodesic : 0.160167E+01 0.280995E-01 - ffm_dgemm : 0.303401E+00 0.532282E-02 - fmf_dgemm : 0.120641E+01 0.211650E-01 - m_diagonalize : 0.296850E-01 0.520790E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201522E+00 0.353548E-02 - local pseudopotentials : 0.627041E-03 0.110007E-04 - non-local pseudopotentials : 0.198738E+01 0.348663E-01 - hartree potentials : 0.797963E-02 0.139994E-03 - ion-ion interaction : 0.886449E+00 0.155517E-01 - structure factors : 0.666184E-01 0.116874E-02 - phase factors : 0.562668E-04 0.987137E-06 - masking and packing : 0.286967E+00 0.503451E-02 - queue fft : 0.265704E+01 0.466147E-01 - queue fft (serial) : 0.144571E+01 0.253633E-01 - queue fft (message passing): 0.100774E+01 0.176796E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995135789072 48.00000000000000 4.8642109277352574E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.812 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.220 beta= 98.160 gamma= 88.690 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258947 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025460E+03 -0.18809E-06 0.23989E-04 - 20 -0.2085025464E+03 -0.25600E-08 0.73818E-08 - 30 -0.2085025464E+03 -0.93510E-09 0.51856E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025464E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427610926E+02 ( 0.50575E+00/electron) - hartree energy : 0.4590926052E+02 ( 0.95644E+00/electron) - exc-corr energy : -0.5251262994E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022527772E+03 ( -0.96311E+01/ion) - - kinetic (planewave) : 0.1474706519E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438606619E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3256389711E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9181852104E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6789601204E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353834546E+00 - - orbital energies: - 0.7065889E+00 ( 19.227eV) - 0.6104725E+00 ( 16.612eV) - 0.5794148E+00 ( 15.767eV) - 0.5642085E+00 ( 15.353eV) - 0.5590009E+00 ( 15.211eV) - 0.5461332E+00 ( 14.861eV) - 0.5456475E+00 ( 14.848eV) - 0.5446734E+00 ( 14.821eV) - 0.5318994E+00 ( 14.474eV) - 0.5162396E+00 ( 14.048eV) - 0.5076173E+00 ( 13.813eV) - 0.4954407E+00 ( 13.482eV) - 0.4723644E+00 ( 12.854eV) - 0.4657576E+00 ( 12.674eV) - 0.4635147E+00 ( 12.613eV) - 0.4341817E+00 ( 11.815eV) - 0.4257148E+00 ( 11.584eV) - 0.4211386E+00 ( 11.460eV) - 0.4034419E+00 ( 10.978eV) - 0.3922501E+00 ( 10.674eV) - 0.3627787E+00 ( 9.872eV) - 0.3539595E+00 ( 9.632eV) - 0.3407560E+00 ( 9.273eV) - 0.3297296E+00 ( 8.972eV) - 0.3213991E+00 ( 8.746eV) - 0.3190746E+00 ( 8.683eV) - 0.3173323E+00 ( 8.635eV) - 0.2988334E+00 ( 8.132eV) - 0.2748503E+00 ( 7.479eV) - 0.2352537E+00 ( 6.402eV) - 0.2088704E+00 ( 5.684eV) - 0.2047430E+00 ( 5.571eV) - 0.1837891E+00 ( 5.001eV) - 0.1828195E+00 ( 4.975eV) - 0.1692531E+00 ( 4.606eV) - 0.1563285E+00 ( 4.254eV) - -0.5459506E-01 ( -1.486eV) - -0.8995295E-01 ( -2.448eV) - -0.1145939E+00 ( -3.118eV) - -0.1278503E+00 ( -3.479eV) - -0.1352763E+00 ( -3.681eV) - -0.1437313E+00 ( -3.911eV) - -0.1732396E+00 ( -4.714eV) - -0.2264505E+00 ( -6.162eV) - -0.2524277E+00 ( -6.869eV) - -0.2840268E+00 ( -7.729eV) - -0.3069719E+00 ( -8.353eV) - -0.3983002E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025464E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308672E+01 - main loop : 0.805259E+01 - epilogue : 0.390351E-01 - total : 0.111783E+02 - cputime/step: 0.149122E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.688572E-01 0.127513E-02 - dot products : 0.134104E+01 0.248340E-01 - geodesic : 0.138371E+01 0.256242E-01 - ffm_dgemm : 0.289734E+00 0.536545E-02 - fmf_dgemm : 0.116344E+01 0.215452E-01 - m_diagonalize : 0.281417E-01 0.521143E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191483E+00 0.354599E-02 - local pseudopotentials : 0.604153E-03 0.111880E-04 - non-local pseudopotentials : 0.175502E+01 0.325003E-01 - hartree potentials : 0.695825E-02 0.128856E-03 - ion-ion interaction : 0.887167E+00 0.164290E-01 - structure factors : 0.614595E-01 0.113814E-02 - phase factors : 0.650883E-04 0.120534E-05 - masking and packing : 0.311030E+00 0.575981E-02 - queue fft : 0.265914E+01 0.492433E-01 - queue fft (serial) : 0.143283E+01 0.265338E-01 - queue fft (message passing): 0.103603E+01 0.191857E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.812 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.220 beta= 98.160 gamma= 88.690 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258947 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025497E+03 -0.98980E-09 0.22586E-06 - 20 -0.2085025497E+03 -0.64570E-09 0.41100E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025497E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427621898E+02 ( 0.50575E+00/electron) - hartree energy : 0.4590898308E+02 ( 0.95644E+00/electron) - exc-corr energy : -0.5251260903E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022531588E+03 ( -0.96311E+01/ion) - - kinetic (planewave) : 0.1474705320E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438599928E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3256304139E+01 ( -0.67840E-01/electron) - V_Coul (planewave) : 0.9181796617E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6789598220E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353825767E+00 - - orbital energies: - 0.7065891E+00 ( 19.227eV) - 0.6104830E+00 ( 16.612eV) - 0.5794087E+00 ( 15.767eV) - 0.5642086E+00 ( 15.353eV) - 0.5589985E+00 ( 15.211eV) - 0.5461348E+00 ( 14.861eV) - 0.5456457E+00 ( 14.848eV) - 0.5446751E+00 ( 14.821eV) - 0.5319010E+00 ( 14.474eV) - 0.5162328E+00 ( 14.048eV) - 0.5076169E+00 ( 13.813eV) - 0.4954381E+00 ( 13.482eV) - 0.4723690E+00 ( 12.854eV) - 0.4657557E+00 ( 12.674eV) - 0.4635148E+00 ( 12.613eV) - 0.4341706E+00 ( 11.814eV) - 0.4257224E+00 ( 11.585eV) - 0.4211420E+00 ( 11.460eV) - 0.4034398E+00 ( 10.978eV) - 0.3922497E+00 ( 10.674eV) - 0.3627832E+00 ( 9.872eV) - 0.3539607E+00 ( 9.632eV) - 0.3407582E+00 ( 9.273eV) - 0.3297266E+00 ( 8.972eV) - 0.3213975E+00 ( 8.746eV) - 0.3190766E+00 ( 8.683eV) - 0.3173358E+00 ( 8.635eV) - 0.2988374E+00 ( 8.132eV) - 0.2748511E+00 ( 7.479eV) - 0.2352515E+00 ( 6.402eV) - 0.2088785E+00 ( 5.684eV) - 0.2047413E+00 ( 5.571eV) - 0.1837950E+00 ( 5.001eV) - 0.1828246E+00 ( 4.975eV) - 0.1692558E+00 ( 4.606eV) - 0.1563346E+00 ( 4.254eV) - -0.5458854E-01 ( -1.485eV) - -0.8995546E-01 ( -2.448eV) - -0.1145914E+00 ( -3.118eV) - -0.1278495E+00 ( -3.479eV) - -0.1352753E+00 ( -3.681eV) - -0.1437356E+00 ( -3.911eV) - -0.1732390E+00 ( -4.714eV) - -0.2264541E+00 ( -6.162eV) - -0.2524299E+00 ( -6.869eV) - -0.2840123E+00 ( -7.728eV) - -0.3069680E+00 ( -8.353eV) - -0.3982961E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025497E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224060E+00 - main loop : 0.437743E+01 - epilogue : 0.358171E-01 - total : 0.463731E+01 - cputime/step: 0.156337E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.361400E-01 0.129071E-02 - dot products : 0.739622E+00 0.264151E-01 - geodesic : 0.694770E+00 0.248132E-01 - ffm_dgemm : 0.137101E+00 0.489648E-02 - fmf_dgemm : 0.553070E+00 0.197525E-01 - m_diagonalize : 0.135949E-01 0.485531E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.991824E-01 0.354223E-02 - local pseudopotentials : 0.608921E-03 0.217472E-04 - non-local pseudopotentials : 0.101415E+01 0.362196E-01 - hartree potentials : 0.371027E-02 0.132510E-03 - ion-ion interaction : 0.590976E+00 0.211063E-01 - structure factors : 0.388501E-01 0.138750E-02 - phase factors : 0.631809E-04 0.225646E-05 - masking and packing : 0.153253E+00 0.547332E-02 - queue fft : 0.132911E+01 0.474682E-01 - queue fft (serial) : 0.723473E+00 0.258383E-01 - queue fft (message passing): 0.505642E+00 0.180586E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:32 2011 <<< -warning: line search wanted E= -208.506607 found E= -208.506008 Giving up search, set alpha= 0.04 - - -------- - Step 122 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95855979 5.54549712 3.05112135 - 2 Si 14.0000 4.35793069 6.37935872 6.55805728 - 3 Si 14.0000 1.96848940 10.03065375 3.33066000 - 4 Si 14.0000 3.34800107 1.89420209 6.27851862 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19833275 9.22717667 8.71485881 - 7 Mg 12.0000 4.11815772 2.69767917 0.89431981 - 8 O 8.0000 0.10548773 8.31708200 1.64321184 - 9 O 8.0000 5.21100274 3.60777384 7.96596678 - 10 O 8.0000 3.47745887 7.29923534 3.46430896 - 11 O 8.0000 1.83903160 4.62562051 6.14486966 - 12 O 8.0000 0.55303219 5.92064929 9.54987524 - 13 O 8.0000 4.76345828 6.00420655 0.05930339 - 14 O 8.0000 1.25894214 2.14982641 2.33152662 - 15 O 8.0000 4.05754834 9.77502943 7.27765200 - 16 O 8.0000 4.58698690 11.37397160 3.56197641 - 17 O 8.0000 0.72950357 0.55088425 6.04720221 - 18 O 8.0000 0.11123052 7.77248439 5.60621865 - 19 O 8.0000 5.20525996 4.15237146 4.00295998 - 20 H 1.0000 5.55112736 9.34646524 4.85516335 - 21 H 1.0000 -0.23463689 2.57839060 4.75401527 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.811 9.609 > - a= 6.720 b= 10.960 c= 9.745 - alpha= 85.226 beta= 98.160 gamma= 88.692 - omega= 707.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.153 0.000 > - a2=< 0.000 10.960 0.000 > - a3=< -1.402 0.811 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.960 c= 9.745 - alpha= 85.226 beta= 98.160 gamma= 88.692 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64258717 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085025190E+03 -0.78841E-08 0.15280E-05 - 20 -0.2085025190E+03 -0.77978E-09 0.24501E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085025190E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2427620552E+02 ( 0.50575E+00/electron) - hartree energy : 0.4590848386E+02 ( 0.95643E+00/electron) - exc-corr energy : -0.5251249622E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2022535790E+03 ( -0.96311E+01/ion) - - kinetic (planewave) : 0.1474699187E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1438587437E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3256102668E+01 ( -0.67835E-01/electron) - V_Coul (planewave) : 0.9181696772E+02 ( 0.19129E+01/electron) - V_xc. (planewave) : -0.6789583455E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8353819834E+00 - - orbital energies: - 0.7065864E+00 ( 19.227eV) - 0.6104710E+00 ( 16.612eV) - 0.5794180E+00 ( 15.767eV) - 0.5641780E+00 ( 15.352eV) - 0.5589903E+00 ( 15.211eV) - 0.5461245E+00 ( 14.861eV) - 0.5456633E+00 ( 14.848eV) - 0.5446929E+00 ( 14.822eV) - 0.5318966E+00 ( 14.474eV) - 0.5162162E+00 ( 14.047eV) - 0.5076163E+00 ( 13.813eV) - 0.4954366E+00 ( 13.482eV) - 0.4723930E+00 ( 12.855eV) - 0.4657628E+00 ( 12.674eV) - 0.4635137E+00 ( 12.613eV) - 0.4341814E+00 ( 11.815eV) - 0.4257181E+00 ( 11.584eV) - 0.4211176E+00 ( 11.459eV) - 0.4034546E+00 ( 10.979eV) - 0.3922523E+00 ( 10.674eV) - 0.3627834E+00 ( 9.872eV) - 0.3539575E+00 ( 9.632eV) - 0.3407625E+00 ( 9.273eV) - 0.3297166E+00 ( 8.972eV) - 0.3214157E+00 ( 8.746eV) - 0.3190710E+00 ( 8.682eV) - 0.3173323E+00 ( 8.635eV) - 0.2988366E+00 ( 8.132eV) - 0.2748578E+00 ( 7.479eV) - 0.2352406E+00 ( 6.401eV) - 0.2088777E+00 ( 5.684eV) - 0.2047531E+00 ( 5.572eV) - 0.1837906E+00 ( 5.001eV) - 0.1827985E+00 ( 4.974eV) - 0.1692758E+00 ( 4.606eV) - 0.1563438E+00 ( 4.254eV) - -0.5459372E-01 ( -1.486eV) - -0.8998490E-01 ( -2.449eV) - -0.1146020E+00 ( -3.119eV) - -0.1278564E+00 ( -3.479eV) - -0.1352652E+00 ( -3.681eV) - -0.1437180E+00 ( -3.911eV) - -0.1732300E+00 ( -4.714eV) - -0.2264406E+00 ( -6.162eV) - -0.2524318E+00 ( -6.869eV) - -0.2840088E+00 ( -7.728eV) - -0.3069711E+00 ( -8.353eV) - -0.3982917E+00 ( -10.838eV) - - Total PSPW energy : -0.2085025190E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00038 -0.00277 -0.00069 ) - 2 Si ( 0.00038 0.00277 0.00069 ) - 3 Si ( 0.00342 -0.00209 0.00452 ) - 4 Si ( -0.00342 0.00209 -0.00452 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00028 -0.00128 -0.00131 ) - 7 Mg ( 0.00028 0.00128 0.00131 ) - 8 O ( -0.00682 0.00313 -0.00789 ) - 9 O ( 0.00682 -0.00313 0.00789 ) - 10 O ( -0.00615 -0.00012 -0.01356 ) - 11 O ( 0.00615 0.00012 0.01356 ) - 12 O ( -0.00323 0.00785 -0.01079 ) - 13 O ( 0.00323 -0.00785 0.01079 ) - 14 O ( -0.00406 0.00981 -0.00016 ) - 15 O ( 0.00406 -0.00981 0.00016 ) - 16 O ( -0.00693 -0.01640 -0.00457 ) - 17 O ( 0.00693 0.01640 0.00457 ) - 18 O ( -0.00237 -0.00452 0.00520 ) - 19 O ( 0.00237 0.00452 -0.00520 ) - 20 H ( 0.00014 0.00168 -0.00053 ) - 21 H ( -0.00014 -0.00168 0.00053 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.465565E-01 - |F|/nion = 0.221697E-02 - max|Fatom|= 0.183822E-01 ( 0.945eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00041 -0.00205 0.00103 ) - ( -0.00430 -0.00258 -0.00525 ) - ( 0.00134 -0.00457 -0.00068 ) - =================================================== - |S| = 0.90175E-02 - pressure = -.951E-03 au - = -.280E+00 Mbar - = -.280E+02 GPa - = -.276E+06 atm - - - dE/da = 0.00031 - dE/db = -0.00258 - dE/dc = -0.00125 - dE/dalpha = 0.05065 - dE/dbeta = -0.00901 - dE/dgamma = 0.02974 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306836E+01 - main loop : 0.994592E+01 - epilogue : 0.388341E-01 - total : 0.130531E+02 - cputime/step: 0.292527E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.691714E-01 0.203445E-02 - dot products : 0.116198E+01 0.341759E-01 - geodesic : 0.951125E+00 0.279743E-01 - ffm_dgemm : 0.180865E+00 0.531957E-02 - fmf_dgemm : 0.733610E+00 0.215768E-01 - m_diagonalize : 0.182209E-01 0.535909E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.120197E+00 0.353521E-02 - local pseudopotentials : 0.480485E-02 0.141319E-03 - non-local pseudopotentials : 0.158085E+01 0.464955E-01 - hartree potentials : 0.487590E-02 0.143409E-03 - ion-ion interaction : 0.153712E+01 0.452095E-01 - structure factors : 0.595274E-01 0.175081E-02 - phase factors : 0.607967E-04 0.178814E-05 - masking and packing : 0.193401E+00 0.568826E-02 - queue fft : 0.159350E+01 0.468678E-01 - queue fft (serial) : 0.869347E+00 0.255690E-01 - queue fft (message passing): 0.600149E+00 0.176515E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:45 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 122 -208.50251903 4.0D-03 0.17978 0.05403 0.00002 0.00010 7137.8 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.812 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.219 beta= 98.160 gamma= 88.683 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64257367 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085063144E+03 -0.10016E-04 0.22608E-02 - 20 -0.2085063318E+03 -0.12868E-06 0.44494E-06 - 30 -0.2085063321E+03 -0.31679E-08 0.54546E-08 - 40 -0.2085063321E+03 -0.97924E-09 0.11803E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085063321E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2425765606E+02 ( 0.50537E+00/electron) - hartree energy : 0.4596806223E+02 ( 0.95767E+00/electron) - exc-corr energy : -0.5251636922E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2021808976E+03 ( -0.96277E+01/ion) - - kinetic (planewave) : 0.1474965999E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1440070098E+03 ( -0.30001E+01/electron) - V_nl (planewave) : -0.3266717648E+01 ( -0.68057E-01/electron) - V_Coul (planewave) : 0.9193612447E+02 ( 0.19153E+01/electron) - V_xc. (planewave) : -0.6790134089E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8355375238E+00 - - orbital energies: - 0.7069118E+00 ( 19.236eV) - 0.6100409E+00 ( 16.600eV) - 0.5793669E+00 ( 15.765eV) - 0.5650569E+00 ( 15.376eV) - 0.5591907E+00 ( 15.216eV) - 0.5459087E+00 ( 14.855eV) - 0.5458204E+00 ( 14.853eV) - 0.5427165E+00 ( 14.768eV) - 0.5317350E+00 ( 14.469eV) - 0.5167356E+00 ( 14.061eV) - 0.5074750E+00 ( 13.809eV) - 0.4955262E+00 ( 13.484eV) - 0.4712168E+00 ( 12.823eV) - 0.4656932E+00 ( 12.672eV) - 0.4635410E+00 ( 12.614eV) - 0.4342217E+00 ( 11.816eV) - 0.4253143E+00 ( 11.573eV) - 0.4216935E+00 ( 11.475eV) - 0.4030999E+00 ( 10.969eV) - 0.3920712E+00 ( 10.669eV) - 0.3624417E+00 ( 9.863eV) - 0.3542185E+00 ( 9.639eV) - 0.3400593E+00 ( 9.254eV) - 0.3298368E+00 ( 8.975eV) - 0.3213348E+00 ( 8.744eV) - 0.3190686E+00 ( 8.682eV) - 0.3169739E+00 ( 8.625eV) - 0.2987191E+00 ( 8.129eV) - 0.2743291E+00 ( 7.465eV) - 0.2357610E+00 ( 6.415eV) - 0.2083243E+00 ( 5.669eV) - 0.2040950E+00 ( 5.554eV) - 0.1833667E+00 ( 4.990eV) - 0.1833073E+00 ( 4.988eV) - 0.1684471E+00 ( 4.584eV) - 0.1554531E+00 ( 4.230eV) - -0.5468464E-01 ( -1.488eV) - -0.8924344E-01 ( -2.428eV) - -0.1146079E+00 ( -3.119eV) - -0.1279614E+00 ( -3.482eV) - -0.1359875E+00 ( -3.700eV) - -0.1438872E+00 ( -3.915eV) - -0.1737739E+00 ( -4.729eV) - -0.2270682E+00 ( -6.179eV) - -0.2520771E+00 ( -6.859eV) - -0.2850024E+00 ( -7.755eV) - -0.3072518E+00 ( -8.361eV) - -0.3986988E+00 ( -10.849eV) - - Total PSPW energy : -0.2085063321E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307556E+01 - main loop : 0.117022E+02 - epilogue : 0.388041E-01 - total : 0.148166E+02 - cputime/step: 0.150028E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.933857E-01 0.119725E-02 - dot products : 0.218545E+01 0.280186E-01 - geodesic : 0.218321E+01 0.279899E-01 - ffm_dgemm : 0.407896E+00 0.522944E-02 - fmf_dgemm : 0.163333E+01 0.209401E-01 - m_diagonalize : 0.397718E-01 0.509895E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275742E+00 0.353516E-02 - local pseudopotentials : 0.663042E-03 0.850054E-05 - non-local pseudopotentials : 0.275621E+01 0.353360E-01 - hartree potentials : 0.111778E-01 0.143305E-03 - ion-ion interaction : 0.118265E+01 0.151622E-01 - structure factors : 0.904646E-01 0.115980E-02 - phase factors : 0.598431E-04 0.767219E-06 - masking and packing : 0.372867E+00 0.478034E-02 - queue fft : 0.360434E+01 0.462095E-01 - queue fft (serial) : 0.197320E+01 0.252974E-01 - queue fft (message passing): 0.134949E+01 0.173011E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:00 2011 <<< - Line search: - step= 0.50 grad=-1.9D-03 hess=-1.2D-02 energy= -208.506332 mode=negative - new step= 1.00 predicted energy= -208.515907 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.156 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.813 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.213 beta= 98.161 gamma= 88.674 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64256020 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061425E+03 -0.87804E-05 0.22656E-02 - 20 -0.2085061577E+03 -0.12031E-06 0.37651E-06 - 30 -0.2085061580E+03 -0.38430E-08 0.52710E-08 - 40 -0.2085061580E+03 -0.74436E-09 0.14021E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061580E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2423926090E+02 ( 0.50498E+00/electron) - hartree energy : 0.4602649872E+02 ( 0.95889E+00/electron) - exc-corr energy : -0.5251964116E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.2021053260E+03 ( -0.96241E+01/ion) - - kinetic (planewave) : 0.1475143743E+03 ( 0.30732E+01/electron) - V_local (planewave) : -0.1441514245E+03 ( -0.30032E+01/electron) - V_nl (planewave) : -0.3270639360E+01 ( -0.68138E-01/electron) - V_Coul (planewave) : 0.9205299744E+02 ( 0.19178E+01/electron) - V_xc. (planewave) : -0.6790604694E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8356820410E+00 - - orbital energies: - 0.7073040E+00 ( 19.247eV) - 0.6095413E+00 ( 16.587eV) - 0.5793625E+00 ( 15.765eV) - 0.5659137E+00 ( 15.399eV) - 0.5593996E+00 ( 15.222eV) - 0.5464097E+00 ( 14.869eV) - 0.5456053E+00 ( 14.847eV) - 0.5405637E+00 ( 14.710eV) - 0.5314959E+00 ( 14.463eV) - 0.5173673E+00 ( 14.078eV) - 0.5073256E+00 ( 13.805eV) - 0.4956056E+00 ( 13.486eV) - 0.4701306E+00 ( 12.793eV) - 0.4655768E+00 ( 12.669eV) - 0.4635982E+00 ( 12.615eV) - 0.4342088E+00 ( 11.816eV) - 0.4250231E+00 ( 11.566eV) - 0.4222147E+00 ( 11.489eV) - 0.4027457E+00 ( 10.959eV) - 0.3918485E+00 ( 10.663eV) - 0.3620664E+00 ( 9.852eV) - 0.3544914E+00 ( 9.646eV) - 0.3394154E+00 ( 9.236eV) - 0.3300335E+00 ( 8.981eV) - 0.3212984E+00 ( 8.743eV) - 0.3190551E+00 ( 8.682eV) - 0.3165044E+00 ( 8.613eV) - 0.2986469E+00 ( 8.127eV) - 0.2737663E+00 ( 7.450eV) - 0.2363126E+00 ( 6.430eV) - 0.2078671E+00 ( 5.656eV) - 0.2034552E+00 ( 5.536eV) - 0.1838073E+00 ( 5.002eV) - 0.1829516E+00 ( 4.978eV) - 0.1675562E+00 ( 4.559eV) - 0.1546309E+00 ( 4.208eV) - -0.5478068E-01 ( -1.491eV) - -0.8850580E-01 ( -2.408eV) - -0.1146495E+00 ( -3.120eV) - -0.1280571E+00 ( -3.485eV) - -0.1366917E+00 ( -3.720eV) - -0.1440961E+00 ( -3.921eV) - -0.1744076E+00 ( -4.746eV) - -0.2277575E+00 ( -6.198eV) - -0.2517580E+00 ( -6.851eV) - -0.2860652E+00 ( -7.784eV) - -0.3075515E+00 ( -8.369eV) - -0.3991483E+00 ( -10.861eV) - - Total PSPW energy : -0.2085061580E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308195E+01 - main loop : 0.120075E+02 - epilogue : 0.387182E-01 - total : 0.151282E+02 - cputime/step: 0.150094E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.963573E-01 0.120447E-02 - dot products : 0.227548E+01 0.284435E-01 - geodesic : 0.227336E+01 0.284169E-01 - ffm_dgemm : 0.418085E+00 0.522607E-02 - fmf_dgemm : 0.167645E+01 0.209556E-01 - m_diagonalize : 0.403395E-01 0.504243E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282665E+00 0.353332E-02 - local pseudopotentials : 0.734091E-03 0.917614E-05 - non-local pseudopotentials : 0.283812E+01 0.354765E-01 - hartree potentials : 0.117326E-01 0.146657E-03 - ion-ion interaction : 0.118294E+01 0.147867E-01 - structure factors : 0.921931E-01 0.115241E-02 - phase factors : 0.622272E-04 0.777841E-06 - masking and packing : 0.380620E+00 0.475776E-02 - queue fft : 0.368738E+01 0.460922E-01 - queue fft (serial) : 0.202239E+01 0.252799E-01 - queue fft (message passing): 0.137695E+01 0.172118E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:15 2011 <<< -warning: line search expected E= -208.515907 found E= -208.506158 Backtracking to alpha= 0.50 - - -------- - Step 123 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95643220 5.54784625 3.05074817 - 2 Si 14.0000 4.35973907 6.37967212 6.55831563 - 3 Si 14.0000 1.97275853 10.02615959 3.33203225 - 4 Si 14.0000 3.34341274 1.90135878 6.27703155 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19523991 9.22355902 8.70998788 - 7 Mg 12.0000 4.12093136 2.70395936 0.89907592 - 8 O 8.0000 0.10239263 8.31688156 1.64334606 - 9 O 8.0000 5.21377864 3.61063682 7.96571774 - 10 O 8.0000 3.47649030 7.30241843 3.45606193 - 11 O 8.0000 1.83968097 4.62509995 6.15300187 - 12 O 8.0000 0.55180499 5.92422827 9.54919032 - 13 O 8.0000 4.76436628 6.00329011 0.05987348 - 14 O 8.0000 1.25383399 2.15228744 2.33786442 - 15 O 8.0000 4.06233728 9.77523094 7.27119938 - 16 O 8.0000 4.58117319 11.36610661 3.56065192 - 17 O 8.0000 0.73499808 0.56141177 6.04841188 - 18 O 8.0000 0.10365742 7.77382489 5.60506201 - 19 O 8.0000 5.21251385 4.15369349 4.00400179 - 20 H 1.0000 5.55962760 9.35303316 4.85694581 - 21 H 1.0000 -0.24345633 2.57448522 4.75211799 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.812 9.609 > - a= 6.720 b= 10.961 c= 9.745 - alpha= 85.219 beta= 98.160 gamma= 88.683 - omega= 707.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.154 0.000 > - a2=< 0.000 10.961 0.000 > - a3=< -1.402 0.812 9.609 > - reciprocal: b1=< 0.935 0.000 0.136 > - b2=< -0.013 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.961 c= 9.745 - alpha= 85.219 beta= 98.160 gamma= 88.683 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64257367 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085063166E+03 -0.87836E-05 0.22656E-02 - 20 -0.2085063318E+03 -0.11940E-06 0.37480E-06 - 30 -0.2085063321E+03 -0.37721E-08 0.51868E-08 - 40 -0.2085063321E+03 -0.74533E-09 0.13438E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085063321E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2425767600E+02 ( 0.50537E+00/electron) - hartree energy : 0.4596808147E+02 ( 0.95767E+00/electron) - exc-corr energy : -0.5251636690E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2021808976E+03 ( -0.96277E+01/ion) - - kinetic (planewave) : 0.1474965629E+03 ( 0.30728E+01/electron) - V_local (planewave) : -0.1440070518E+03 ( -0.30001E+01/electron) - V_nl (planewave) : -0.3266660177E+01 ( -0.68055E-01/electron) - V_Coul (planewave) : 0.9193616294E+02 ( 0.19153E+01/electron) - V_xc. (planewave) : -0.6790133786E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8355373473E+00 - - orbital energies: - 0.7069095E+00 ( 19.236eV) - 0.6100408E+00 ( 16.600eV) - 0.5793670E+00 ( 15.766eV) - 0.5650565E+00 ( 15.376eV) - 0.5591904E+00 ( 15.216eV) - 0.5459087E+00 ( 14.855eV) - 0.5458205E+00 ( 14.853eV) - 0.5427165E+00 ( 14.768eV) - 0.5317354E+00 ( 14.469eV) - 0.5167356E+00 ( 14.061eV) - 0.5074754E+00 ( 13.809eV) - 0.4955265E+00 ( 13.484eV) - 0.4712170E+00 ( 12.823eV) - 0.4656937E+00 ( 12.672eV) - 0.4635412E+00 ( 12.614eV) - 0.4342222E+00 ( 11.816eV) - 0.4253145E+00 ( 11.573eV) - 0.4216936E+00 ( 11.475eV) - 0.4030999E+00 ( 10.969eV) - 0.3920715E+00 ( 10.669eV) - 0.3624420E+00 ( 9.863eV) - 0.3542188E+00 ( 9.639eV) - 0.3400596E+00 ( 9.254eV) - 0.3298369E+00 ( 8.975eV) - 0.3213350E+00 ( 8.744eV) - 0.3190688E+00 ( 8.682eV) - 0.3169742E+00 ( 8.625eV) - 0.2987195E+00 ( 8.129eV) - 0.2743291E+00 ( 7.465eV) - 0.2357611E+00 ( 6.415eV) - 0.2083247E+00 ( 5.669eV) - 0.2040957E+00 ( 5.554eV) - 0.1833668E+00 ( 4.990eV) - 0.1833077E+00 ( 4.988eV) - 0.1684477E+00 ( 4.584eV) - 0.1554541E+00 ( 4.230eV) - -0.5468381E-01 ( -1.488eV) - -0.8924375E-01 ( -2.428eV) - -0.1146078E+00 ( -3.119eV) - -0.1279612E+00 ( -3.482eV) - -0.1359873E+00 ( -3.700eV) - -0.1438870E+00 ( -3.915eV) - -0.1737732E+00 ( -4.729eV) - -0.2270679E+00 ( -6.179eV) - -0.2520769E+00 ( -6.859eV) - -0.2850021E+00 ( -7.755eV) - -0.3072510E+00 ( -8.361eV) - -0.3986983E+00 ( -10.849eV) - - Total PSPW energy : -0.2085063321E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00111 -0.00274 -0.00094 ) - 2 Si ( -0.00111 0.00274 0.00094 ) - 3 Si ( -0.00169 -0.00158 0.00271 ) - 4 Si ( 0.00169 0.00158 -0.00271 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00126 0.00095 -0.00188 ) - 7 Mg ( -0.00126 -0.00095 0.00188 ) - 8 O ( -0.00876 0.00047 -0.00858 ) - 9 O ( 0.00876 -0.00047 0.00858 ) - 10 O ( -0.00556 -0.00795 -0.01130 ) - 11 O ( 0.00556 0.00795 0.01130 ) - 12 O ( -0.00552 0.00295 -0.00996 ) - 13 O ( 0.00552 -0.00295 0.00996 ) - 14 O ( 0.00144 0.01168 -0.00361 ) - 15 O ( -0.00144 -0.01168 0.00361 ) - 16 O ( 0.00342 -0.00037 -0.00434 ) - 17 O ( -0.00342 0.00037 0.00434 ) - 18 O ( 0.00283 -0.00525 0.00510 ) - 19 O ( -0.00283 0.00525 -0.00510 ) - 20 H ( -0.00161 0.00166 -0.00066 ) - 21 H ( 0.00161 -0.00166 0.00066 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.397241E-01 - |F|/nion = 0.189162E-02 - max|Fatom|= 0.148973E-01 ( 0.766eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00333 -0.00239 0.00193 ) - ( -0.00489 -0.00347 -0.00552 ) - ( 0.00285 -0.00491 0.00040 ) - =================================================== - |S| = 0.10919E-01 - pressure = -.213E-02 au - = -.628E+00 Mbar - = -.628E+02 GPa - = -.620E+06 atm - - - dE/da = -0.00345 - dE/db = -0.00347 - dE/dc = -0.00034 - dE/dalpha = 0.05435 - dE/dbeta = -0.01920 - dE/dgamma = 0.03399 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308060E+01 - main loop : 0.167117E+02 - epilogue : 0.360820E-01 - total : 0.198284E+02 - cputime/step: 0.206317E+00 ( 81 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.123949E+00 0.153024E-02 - dot products : 0.247567E+01 0.305638E-01 - geodesic : 0.228956E+01 0.282662E-01 - ffm_dgemm : 0.419948E+00 0.518454E-02 - fmf_dgemm : 0.169282E+01 0.208990E-01 - m_diagonalize : 0.410609E-01 0.506925E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286730E+00 0.353988E-02 - local pseudopotentials : 0.490379E-02 0.605407E-04 - non-local pseudopotentials : 0.313293E+01 0.386782E-01 - hartree potentials : 0.113752E-01 0.140434E-03 - ion-ion interaction : 0.212899E+01 0.262838E-01 - structure factors : 0.107732E+00 0.133002E-02 - phase factors : 0.591278E-04 0.729973E-06 - masking and packing : 0.409859E+00 0.505999E-02 - queue fft : 0.377346E+01 0.465859E-01 - queue fft (serial) : 0.205754E+01 0.254017E-01 - queue fft (message passing): 0.142319E+01 0.175703E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 123 -208.50633211 -3.8D-03 0.12808 0.04489 0.00050 0.00133 7187.6 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.158 0.000 > - a2=< 0.000 10.963 0.000 > - a3=< -1.404 0.816 9.609 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.013 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.721 b= 10.963 c= 9.745 - alpha= 85.199 beta= 98.166 gamma= 88.654 - omega= 707.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64259704 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085065931E+03 -0.23087E-05 0.48895E-03 - 20 -0.2085065971E+03 -0.32675E-07 0.11572E-06 - 30 -0.2085065972E+03 -0.16202E-08 0.27153E-08 - 40 -0.2085065972E+03 -0.99249E-09 0.21574E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085065972E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2424597620E+02 ( 0.50512E+00/electron) - hartree energy : 0.4600671826E+02 ( 0.95847E+00/electron) - exc-corr energy : -0.5251450954E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2021304409E+03 ( -0.96253E+01/ion) - - kinetic (planewave) : 0.1474886112E+03 ( 0.30727E+01/electron) - V_local (planewave) : -0.1440921470E+03 ( -0.30019E+01/electron) - V_nl (planewave) : -0.3264829230E+01 ( -0.68017E-01/electron) - V_Coul (planewave) : 0.9201343652E+02 ( 0.19169E+01/electron) - V_xc. (planewave) : -0.6789909530E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8356078073E+00 - - orbital energies: - 0.7070829E+00 ( 19.241eV) - 0.6099186E+00 ( 16.597eV) - 0.5792667E+00 ( 15.763eV) - 0.5652749E+00 ( 15.382eV) - 0.5592151E+00 ( 15.217eV) - 0.5461492E+00 ( 14.862eV) - 0.5456770E+00 ( 14.849eV) - 0.5419520E+00 ( 14.747eV) - 0.5317209E+00 ( 14.469eV) - 0.5167936E+00 ( 14.063eV) - 0.5074599E+00 ( 13.809eV) - 0.4955577E+00 ( 13.485eV) - 0.4705400E+00 ( 12.804eV) - 0.4655798E+00 ( 12.669eV) - 0.4636117E+00 ( 12.616eV) - 0.4340334E+00 ( 11.811eV) - 0.4250953E+00 ( 11.568eV) - 0.4217847E+00 ( 11.477eV) - 0.4031451E+00 ( 10.970eV) - 0.3917929E+00 ( 10.661eV) - 0.3622939E+00 ( 9.859eV) - 0.3540905E+00 ( 9.635eV) - 0.3396395E+00 ( 9.242eV) - 0.3296950E+00 ( 8.972eV) - 0.3211478E+00 ( 8.739eV) - 0.3189455E+00 ( 8.679eV) - 0.3167640E+00 ( 8.620eV) - 0.2988592E+00 ( 8.132eV) - 0.2740967E+00 ( 7.459eV) - 0.2356427E+00 ( 6.412eV) - 0.2080634E+00 ( 5.662eV) - 0.2036811E+00 ( 5.542eV) - 0.1833067E+00 ( 4.988eV) - 0.1832330E+00 ( 4.986eV) - 0.1679787E+00 ( 4.571eV) - 0.1553662E+00 ( 4.228eV) - -0.5477530E-01 ( -1.491eV) - -0.8891916E-01 ( -2.420eV) - -0.1148246E+00 ( -3.125eV) - -0.1279041E+00 ( -3.480eV) - -0.1363388E+00 ( -3.710eV) - -0.1440870E+00 ( -3.921eV) - -0.1739965E+00 ( -4.735eV) - -0.2273983E+00 ( -6.188eV) - -0.2520295E+00 ( -6.858eV) - -0.2855283E+00 ( -7.770eV) - -0.3067683E+00 ( -8.348eV) - -0.3988971E+00 ( -10.855eV) - - Total PSPW energy : -0.2085065972E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307226E+01 - main loop : 0.112187E+02 - epilogue : 0.359840E-01 - total : 0.143269E+02 - cputime/step: 0.151604E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.897679E-01 0.121308E-02 - dot products : 0.209659E+01 0.283322E-01 - geodesic : 0.211015E+01 0.285155E-01 - ffm_dgemm : 0.386358E+00 0.522106E-02 - fmf_dgemm : 0.154065E+01 0.208195E-01 - m_diagonalize : 0.373914E-01 0.505290E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261874E+00 0.353884E-02 - local pseudopotentials : 0.612020E-03 0.827055E-05 - non-local pseudopotentials : 0.262524E+01 0.354763E-01 - hartree potentials : 0.104988E-01 0.141875E-03 - ion-ion interaction : 0.118200E+01 0.159730E-01 - structure factors : 0.883782E-01 0.119430E-02 - phase factors : 0.619888E-04 0.837687E-06 - masking and packing : 0.359794E+00 0.486208E-02 - queue fft : 0.343428E+01 0.464092E-01 - queue fft (serial) : 0.187693E+01 0.253639E-01 - queue fft (message passing): 0.129069E+01 0.174418E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:49 2011 <<< - Line search: - step= 0.90 grad=-3.6D-04 hess= 7.2D-05 energy= -208.506597 mode=downhill - new step= 2.49 predicted energy= -208.506779 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.164 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.406 0.821 9.608 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.164 beta= 98.176 gamma= 88.602 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64263874 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085091581E+03 -0.82140E-05 0.15198E-02 - 20 -0.2085091721E+03 -0.11370E-06 0.40303E-06 - 30 -0.2085091724E+03 -0.60565E-08 0.98774E-08 - 40 -0.2085091724E+03 -0.72879E-09 0.28371E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085091724E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2422485149E+02 ( 0.50468E+00/electron) - hartree energy : 0.4607845627E+02 ( 0.95997E+00/electron) - exc-corr energy : -0.5251181643E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2020396585E+03 ( -0.96209E+01/ion) - - kinetic (planewave) : 0.1474822260E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1442522149E+03 ( -0.30053E+01/electron) - V_nl (planewave) : -0.3266164852E+01 ( -0.68045E-01/electron) - V_Coul (planewave) : 0.9215691255E+02 ( 0.19199E+01/electron) - V_xc. (planewave) : -0.6789590731E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8357439256E+00 - - orbital energies: - 0.7074158E+00 ( 19.250eV) - 0.6097644E+00 ( 16.593eV) - 0.5790601E+00 ( 15.757eV) - 0.5657077E+00 ( 15.394eV) - 0.5592825E+00 ( 15.219eV) - 0.5466221E+00 ( 14.874eV) - 0.5454652E+00 ( 14.843eV) - 0.5402248E+00 ( 14.700eV) - 0.5316297E+00 ( 14.466eV) - 0.5168969E+00 ( 14.066eV) - 0.5074050E+00 ( 13.807eV) - 0.4956036E+00 ( 13.486eV) - 0.4693771E+00 ( 12.773eV) - 0.4653961E+00 ( 12.664eV) - 0.4636790E+00 ( 12.617eV) - 0.4337157E+00 ( 11.802eV) - 0.4246752E+00 ( 11.556eV) - 0.4219654E+00 ( 11.482eV) - 0.4032335E+00 ( 10.973eV) - 0.3912819E+00 ( 10.647eV) - 0.3620428E+00 ( 9.852eV) - 0.3538951E+00 ( 9.630eV) - 0.3388995E+00 ( 9.222eV) - 0.3294560E+00 ( 8.965eV) - 0.3208547E+00 ( 8.731eV) - 0.3186877E+00 ( 8.672eV) - 0.3163472E+00 ( 8.608eV) - 0.2990796E+00 ( 8.138eV) - 0.2737043E+00 ( 7.448eV) - 0.2354095E+00 ( 6.406eV) - 0.2075538E+00 ( 5.648eV) - 0.2029460E+00 ( 5.522eV) - 0.1831873E+00 ( 4.985eV) - 0.1831216E+00 ( 4.983eV) - 0.1671500E+00 ( 4.548eV) - 0.1551552E+00 ( 4.222eV) - -0.5492614E-01 ( -1.495eV) - -0.8830424E-01 ( -2.403eV) - -0.1151923E+00 ( -3.135eV) - -0.1277846E+00 ( -3.477eV) - -0.1369267E+00 ( -3.726eV) - -0.1444031E+00 ( -3.929eV) - -0.1744048E+00 ( -4.746eV) - -0.2279759E+00 ( -6.204eV) - -0.2519219E+00 ( -6.855eV) - -0.2864446E+00 ( -7.795eV) - -0.3059315E+00 ( -8.325eV) - -0.3992506E+00 ( -10.864eV) - - Total PSPW energy : -0.2085091724E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308588E+01 - main loop : 0.118469E+02 - epilogue : 0.391290E-01 - total : 0.149719E+02 - cputime/step: 0.148086E+00 ( 80 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.976217E-01 0.122027E-02 - dot products : 0.216424E+01 0.270530E-01 - geodesic : 0.216591E+01 0.270739E-01 - ffm_dgemm : 0.438807E+00 0.548508E-02 - fmf_dgemm : 0.170246E+01 0.212808E-01 - m_diagonalize : 0.426958E-01 0.533697E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283219E+00 0.354024E-02 - local pseudopotentials : 0.612974E-03 0.766218E-05 - non-local pseudopotentials : 0.269747E+01 0.337184E-01 - hartree potentials : 0.109737E-01 0.137171E-03 - ion-ion interaction : 0.118269E+01 0.147836E-01 - structure factors : 0.887244E-01 0.110905E-02 - phase factors : 0.531673E-04 0.664592E-06 - masking and packing : 0.408773E+00 0.510966E-02 - queue fft : 0.375224E+01 0.469030E-01 - queue fft (serial) : 0.204487E+01 0.255609E-01 - queue fft (message passing): 0.141919E+01 0.177398E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:04 2011 <<< - - -------- - Step 124 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95130050 5.55940412 3.04890107 - 2 Si 14.0000 4.36245491 6.39142641 6.55878854 - 3 Si 14.0000 1.97066209 10.02476411 3.33756242 - 4 Si 14.0000 3.34309332 1.92606642 6.27012719 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18759262 9.22893036 8.69223851 - 7 Mg 12.0000 4.12616279 2.72190017 0.91545110 - 8 O 8.0000 0.09565463 8.31784159 1.64100254 - 9 O 8.0000 5.21810079 3.63298894 7.96668706 - 10 O 8.0000 3.46953644 7.31388157 3.45014579 - 11 O 8.0000 1.84421897 4.63694896 6.15754381 - 12 O 8.0000 0.54034223 5.93900458 9.53982791 - 13 O 8.0000 4.77341318 6.01182595 0.06786170 - 14 O 8.0000 1.24949183 2.16327443 2.34700392 - 15 O 8.0000 4.06426358 9.78755610 7.26068569 - 16 O 8.0000 4.57875015 11.37730537 3.55224486 - 17 O 8.0000 0.73500526 0.57352516 6.05544475 - 18 O 8.0000 0.09404011 7.77953893 5.60199272 - 19 O 8.0000 5.21971530 4.17129161 4.00569689 - 20 H 1.0000 5.55506211 9.37092624 4.85685985 - 21 H 1.0000 -0.24130670 2.57990429 4.75082976 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.164 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.406 0.821 9.608 > - a= 6.722 b= 10.965 c= 9.745 - alpha= 85.164 beta= 98.176 gamma= 88.602 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:04 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.164 0.000 > - a2=< 0.000 10.965 0.000 > - a3=< -1.406 0.821 9.608 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.965 c= 9.745 - alpha= 85.164 beta= 98.176 gamma= 88.602 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64263874 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085091724E+03 -0.29632E-09 0.26673E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085091724E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2422485103E+02 ( 0.50468E+00/electron) - hartree energy : 0.4607845577E+02 ( 0.95997E+00/electron) - exc-corr energy : -0.5251181631E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2020396585E+03 ( -0.96209E+01/ion) - - kinetic (planewave) : 0.1474822247E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1442522141E+03 ( -0.30053E+01/electron) - V_nl (planewave) : -0.3266163974E+01 ( -0.68045E-01/electron) - V_Coul (planewave) : 0.9215691155E+02 ( 0.19199E+01/electron) - V_xc. (planewave) : -0.6789590715E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8357439272E+00 - - orbital energies: - 0.7074158E+00 ( 19.250eV) - 0.6097644E+00 ( 16.593eV) - 0.5790601E+00 ( 15.757eV) - 0.5657077E+00 ( 15.394eV) - 0.5592825E+00 ( 15.219eV) - 0.5466221E+00 ( 14.874eV) - 0.5454652E+00 ( 14.843eV) - 0.5402248E+00 ( 14.700eV) - 0.5316297E+00 ( 14.466eV) - 0.5168969E+00 ( 14.066eV) - 0.5074050E+00 ( 13.807eV) - 0.4956036E+00 ( 13.486eV) - 0.4693771E+00 ( 12.773eV) - 0.4653961E+00 ( 12.664eV) - 0.4636790E+00 ( 12.617eV) - 0.4337157E+00 ( 11.802eV) - 0.4246752E+00 ( 11.556eV) - 0.4219654E+00 ( 11.482eV) - 0.4032335E+00 ( 10.973eV) - 0.3912819E+00 ( 10.647eV) - 0.3620428E+00 ( 9.852eV) - 0.3538951E+00 ( 9.630eV) - 0.3388995E+00 ( 9.222eV) - 0.3294560E+00 ( 8.965eV) - 0.3208547E+00 ( 8.731eV) - 0.3186877E+00 ( 8.672eV) - 0.3163472E+00 ( 8.608eV) - 0.2990796E+00 ( 8.138eV) - 0.2737043E+00 ( 7.448eV) - 0.2354095E+00 ( 6.406eV) - 0.2075538E+00 ( 5.648eV) - 0.2029460E+00 ( 5.522eV) - 0.1831872E+00 ( 4.985eV) - 0.1831216E+00 ( 4.983eV) - 0.1671500E+00 ( 4.548eV) - 0.1551552E+00 ( 4.222eV) - -0.5492615E-01 ( -1.495eV) - -0.8830425E-01 ( -2.403eV) - -0.1151923E+00 ( -3.135eV) - -0.1277846E+00 ( -3.477eV) - -0.1369267E+00 ( -3.726eV) - -0.1444031E+00 ( -3.929eV) - -0.1744048E+00 ( -4.746eV) - -0.2279759E+00 ( -6.204eV) - -0.2519219E+00 ( -6.855eV) - -0.2864446E+00 ( -7.795eV) - -0.3059315E+00 ( -8.325eV) - -0.3992506E+00 ( -10.864eV) - - Total PSPW energy : -0.2085091724E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00291 -0.00329 -0.00227 ) - 2 Si ( -0.00291 0.00329 0.00227 ) - 3 Si ( -0.00268 0.00348 0.00156 ) - 4 Si ( 0.00268 -0.00348 -0.00156 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00241 0.00288 0.00130 ) - 7 Mg ( -0.00241 -0.00288 -0.00130 ) - 8 O ( -0.00527 0.00567 -0.00983 ) - 9 O ( 0.00527 -0.00567 0.00983 ) - 10 O ( -0.00667 -0.01635 -0.01054 ) - 11 O ( 0.00667 0.01635 0.01054 ) - 12 O ( 0.00274 0.00470 -0.00404 ) - 13 O ( -0.00274 -0.00470 0.00404 ) - 14 O ( 0.00638 0.01183 -0.00760 ) - 15 O ( -0.00638 -0.01183 0.00760 ) - 16 O ( 0.00579 0.00446 -0.00200 ) - 17 O ( -0.00579 -0.00446 0.00200 ) - 18 O ( 0.01000 0.00099 0.00317 ) - 19 O ( -0.01000 -0.00099 -0.00317 ) - 20 H ( -0.00235 0.00225 -0.00057 ) - 21 H ( 0.00235 -0.00225 0.00057 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.470112E-01 - |F|/nion = 0.223863E-02 - max|Fatom|= 0.205660E-01 ( 1.058eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00252 -0.00060 0.00215 ) - ( -0.00147 -0.00498 -0.00330 ) - ( 0.00347 -0.00309 0.00194 ) - =================================================== - |S| = 0.86273E-02 - pressure = -.185E-02 au - = -.545E+00 Mbar - = -.545E+02 GPa - = -.538E+06 atm - - - dE/da = -0.00255 - dE/db = -0.00498 - dE/dc = 0.00132 - dE/dalpha = 0.03419 - dE/dbeta = -0.02344 - dE/dgamma = 0.01151 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224367E+00 - main loop : 0.553636E+01 - epilogue : 0.391381E-01 - total : 0.579987E+01 - cputime/step: 0.138409E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.354605E-01 0.886512E-02 - dot products : 0.308662E+00 0.771656E-01 - geodesic : 0.439162E-01 0.109791E-01 - ffm_dgemm : 0.144701E-01 0.361753E-02 - fmf_dgemm : 0.415323E-01 0.103831E-01 - m_diagonalize : 0.252414E-02 0.631034E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141990E-01 0.354975E-02 - local pseudopotentials : 0.514817E-02 0.128704E-02 - non-local pseudopotentials : 0.490196E+00 0.122549E+00 - hartree potentials : 0.588417E-03 0.147104E-03 - ion-ion interaction : 0.124220E+01 0.310550E+00 - structure factors : 0.317016E-01 0.792539E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.521123E-01 0.130281E-01 - queue fft : 0.195224E+00 0.488059E-01 - queue fft (serial) : 0.103928E+00 0.259821E-01 - queue fft (message passing): 0.768895E-01 0.192224E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:10 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 124 -208.50917242 -2.8D-03 0.17926 0.05472 0.00093 0.00452 7222.7 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.167 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.410 0.826 9.607 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.014 0.573 -0.051 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.723 b= 10.968 c= 9.745 - alpha= 85.135 beta= 98.192 gamma= 88.578 - omega= 708.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64262277 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085095361E+03 -0.17402E-05 0.42065E-03 - 20 -0.2085095392E+03 -0.34786E-07 0.99963E-07 - 30 -0.2085095393E+03 -0.16286E-08 0.26862E-08 - 40 -0.2085095393E+03 -0.83965E-09 0.18095E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095393E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2421949701E+02 ( 0.50457E+00/electron) - hartree energy : 0.4605392854E+02 ( 0.95946E+00/electron) - exc-corr energy : -0.5250737184E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2020576748E+03 ( -0.96218E+01/ion) - - kinetic (planewave) : 0.1474589236E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1441965558E+03 ( -0.30041E+01/electron) - V_nl (planewave) : -0.3260789092E+01 ( -0.67933E-01/electron) - V_Coul (planewave) : 0.9210785708E+02 ( 0.19189E+01/electron) - V_xc. (planewave) : -0.6788993885E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8357542805E+00 - - orbital energies: - 0.7073132E+00 ( 19.247eV) - 0.6098585E+00 ( 16.595eV) - 0.5787879E+00 ( 15.750eV) - 0.5655182E+00 ( 15.389eV) - 0.5591101E+00 ( 15.214eV) - 0.5463406E+00 ( 14.867eV) - 0.5455293E+00 ( 14.845eV) - 0.5405099E+00 ( 14.708eV) - 0.5315111E+00 ( 14.463eV) - 0.5164278E+00 ( 14.053eV) - 0.5074117E+00 ( 13.807eV) - 0.4952039E+00 ( 13.475eV) - 0.4696256E+00 ( 12.779eV) - 0.4653274E+00 ( 12.662eV) - 0.4632021E+00 ( 12.604eV) - 0.4334392E+00 ( 11.795eV) - 0.4245635E+00 ( 11.553eV) - 0.4220101E+00 ( 11.484eV) - 0.4029409E+00 ( 10.965eV) - 0.3912171E+00 ( 10.646eV) - 0.3619841E+00 ( 9.850eV) - 0.3537030E+00 ( 9.625eV) - 0.3388439E+00 ( 9.220eV) - 0.3292111E+00 ( 8.958eV) - 0.3205262E+00 ( 8.722eV) - 0.3186428E+00 ( 8.671eV) - 0.3163737E+00 ( 8.609eV) - 0.2991870E+00 ( 8.141eV) - 0.2739013E+00 ( 7.453eV) - 0.2352443E+00 ( 6.401eV) - 0.2076512E+00 ( 5.651eV) - 0.2031796E+00 ( 5.529eV) - 0.1832960E+00 ( 4.988eV) - 0.1829274E+00 ( 4.978eV) - 0.1674252E+00 ( 4.556eV) - 0.1554124E+00 ( 4.229eV) - -0.5507055E-01 ( -1.499eV) - -0.8856041E-01 ( -2.410eV) - -0.1152238E+00 ( -3.135eV) - -0.1279684E+00 ( -3.482eV) - -0.1366689E+00 ( -3.719eV) - -0.1447103E+00 ( -3.938eV) - -0.1743191E+00 ( -4.744eV) - -0.2279550E+00 ( -6.203eV) - -0.2520400E+00 ( -6.858eV) - -0.2860896E+00 ( -7.785eV) - -0.3058880E+00 ( -8.324eV) - -0.3991147E+00 ( -10.861eV) - - Total PSPW energy : -0.2085095393E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307547E+01 - main loop : 0.112368E+02 - epilogue : 0.388992E-01 - total : 0.143512E+02 - cputime/step: 0.149824E+00 ( 75 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.894394E-01 0.119253E-02 - dot products : 0.213338E+01 0.284450E-01 - geodesic : 0.203767E+01 0.271690E-01 - ffm_dgemm : 0.384378E+00 0.512504E-02 - fmf_dgemm : 0.150576E+01 0.200768E-01 - m_diagonalize : 0.377216E-01 0.502955E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264914E+00 0.353218E-02 - local pseudopotentials : 0.545025E-03 0.726700E-05 - non-local pseudopotentials : 0.267889E+01 0.357185E-01 - hartree potentials : 0.104804E-01 0.139739E-03 - ion-ion interaction : 0.118163E+01 0.157551E-01 - structure factors : 0.894337E-01 0.119245E-02 - phase factors : 0.598431E-04 0.797908E-06 - masking and packing : 0.361643E+00 0.482191E-02 - queue fft : 0.344271E+01 0.459029E-01 - queue fft (serial) : 0.189588E+01 0.252784E-01 - queue fft (message passing): 0.127525E+01 0.170034E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:24 2011 <<< - Line search: - step= 1.00 grad=-4.4D-04 hess= 7.6D-05 energy= -208.509539 mode=downhill - new step= 2.91 predicted energy= -208.509817 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.172 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.416 0.836 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.015 0.573 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.724 b= 10.974 c= 9.745 - alpha= 85.078 beta= 98.223 gamma= 88.530 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64259294 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085112993E+03 -0.71958E-05 0.15347E-02 - 20 -0.2085113121E+03 -0.13624E-06 0.41168E-06 - 30 -0.2085113125E+03 -0.65096E-08 0.10641E-07 - 40 -0.2085113125E+03 -0.86912E-09 0.26952E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113125E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2420977125E+02 ( 0.50437E+00/electron) - hartree energy : 0.4601002013E+02 ( 0.95854E+00/electron) - exc-corr energy : -0.5249928697E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020908473E+03 ( -0.96234E+01/ion) - - kinetic (planewave) : 0.1474202312E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1440973188E+03 ( -0.30020E+01/electron) - V_nl (planewave) : -0.3254110701E+01 ( -0.67794E-01/electron) - V_Coul (planewave) : 0.9202004025E+02 ( 0.19171E+01/electron) - V_xc. (planewave) : -0.6787907067E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357771450E+00 - - orbital energies: - 0.7071016E+00 ( 19.241eV) - 0.6100920E+00 ( 16.602eV) - 0.5782472E+00 ( 15.735eV) - 0.5651334E+00 ( 15.378eV) - 0.5588085E+00 ( 15.206eV) - 0.5458213E+00 ( 14.853eV) - 0.5456960E+00 ( 14.849eV) - 0.5410483E+00 ( 14.723eV) - 0.5312906E+00 ( 14.457eV) - 0.5155137E+00 ( 14.028eV) - 0.5073876E+00 ( 13.807eV) - 0.4944422E+00 ( 13.455eV) - 0.4701713E+00 ( 12.794eV) - 0.4651411E+00 ( 12.657eV) - 0.4623008E+00 ( 12.580eV) - 0.4329050E+00 ( 11.780eV) - 0.4243515E+00 ( 11.547eV) - 0.4220833E+00 ( 11.486eV) - 0.4024212E+00 ( 10.951eV) - 0.3910468E+00 ( 10.641eV) - 0.3618670E+00 ( 9.847eV) - 0.3533371E+00 ( 9.615eV) - 0.3387369E+00 ( 9.218eV) - 0.3287722E+00 ( 8.946eV) - 0.3199042E+00 ( 8.705eV) - 0.3185810E+00 ( 8.669eV) - 0.3164079E+00 ( 8.610eV) - 0.2993722E+00 ( 8.146eV) - 0.2742965E+00 ( 7.464eV) - 0.2349357E+00 ( 6.393eV) - 0.2078583E+00 ( 5.656eV) - 0.2036075E+00 ( 5.540eV) - 0.1835102E+00 ( 4.994eV) - 0.1824949E+00 ( 4.966eV) - 0.1679473E+00 ( 4.570eV) - 0.1558957E+00 ( 4.242eV) - -0.5531366E-01 ( -1.505eV) - -0.8901416E-01 ( -2.422eV) - -0.1152652E+00 ( -3.137eV) - -0.1282972E+00 ( -3.491eV) - -0.1361394E+00 ( -3.705eV) - -0.1452699E+00 ( -3.953eV) - -0.1741646E+00 ( -4.739eV) - -0.2279060E+00 ( -6.202eV) - -0.2522454E+00 ( -6.864eV) - -0.2854040E+00 ( -7.766eV) - -0.3057763E+00 ( -8.321eV) - -0.3988465E+00 ( -10.853eV) - - Total PSPW energy : -0.2085113125E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309054E+01 - main loop : 0.122436E+02 - epilogue : 0.362699E-01 - total : 0.153704E+02 - cputime/step: 0.151156E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.978851E-01 0.120846E-02 - dot products : 0.229284E+01 0.283066E-01 - geodesic : 0.235533E+01 0.290782E-01 - ffm_dgemm : 0.436142E+00 0.538447E-02 - fmf_dgemm : 0.174161E+01 0.215013E-01 - m_diagonalize : 0.426190E-01 0.526160E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286625E+00 0.353858E-02 - local pseudopotentials : 0.598907E-03 0.739392E-05 - non-local pseudopotentials : 0.282877E+01 0.349231E-01 - hartree potentials : 0.113800E-01 0.140493E-03 - ion-ion interaction : 0.118241E+01 0.145976E-01 - structure factors : 0.908325E-01 0.112139E-02 - phase factors : 0.560284E-04 0.691708E-06 - masking and packing : 0.396987E+00 0.490108E-02 - queue fft : 0.380689E+01 0.469986E-01 - queue fft (serial) : 0.207443E+01 0.256103E-01 - queue fft (message passing): 0.143437E+01 0.177082E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:40 2011 <<< - - -------- - Step 125 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95034947 5.56749574 3.04533008 - 2 Si 14.0000 4.35582991 6.41528258 6.55965117 - 3 Si 14.0000 1.96127025 10.04122340 3.34103799 - 4 Si 14.0000 3.34490912 1.94155493 6.26394326 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18132334 9.25430476 8.68651633 - 7 Mg 12.0000 4.12485604 2.72847356 0.91846491 - 8 O 8.0000 0.09874020 8.33152899 1.63813065 - 9 O 8.0000 5.20743918 3.65124933 7.96685060 - 10 O 8.0000 3.46811334 7.31872210 3.44087078 - 11 O 8.0000 1.83806604 4.66405622 6.16411047 - 12 O 8.0000 0.53496430 5.95543205 9.53643486 - 13 O 8.0000 4.77121508 6.02734627 0.06854639 - 14 O 8.0000 1.25298383 2.17212517 2.34565394 - 15 O 8.0000 4.05319554 9.81065316 7.25932730 - 16 O 8.0000 4.57645181 11.40172437 3.54919449 - 17 O 8.0000 0.72972757 0.58105395 6.05578676 - 18 O 8.0000 0.10283185 7.79571655 5.60086978 - 19 O 8.0000 5.20334753 4.18706177 4.00411146 - 20 H 1.0000 5.52619026 9.37780020 4.85051368 - 21 H 1.0000 -0.22001088 2.60497812 4.75446757 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.172 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.416 0.836 9.605 > - a= 6.724 b= 10.974 c= 9.745 - alpha= 85.078 beta= 98.223 gamma= 88.530 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.138 > - b2=< -0.015 0.573 -0.052 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:40 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.172 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.416 0.836 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.015 0.573 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.724 b= 10.974 c= 9.745 - alpha= 85.078 beta= 98.223 gamma= 88.530 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64259294 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113125E+03 -0.49842E-09 0.38490E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113125E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2420977118E+02 ( 0.50437E+00/electron) - hartree energy : 0.4601002006E+02 ( 0.95854E+00/electron) - exc-corr energy : -0.5249928701E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020908473E+03 ( -0.96234E+01/ion) - - kinetic (planewave) : 0.1474202304E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1440973185E+03 ( -0.30020E+01/electron) - V_nl (planewave) : -0.3254110089E+01 ( -0.67794E-01/electron) - V_Coul (planewave) : 0.9202004013E+02 ( 0.19171E+01/electron) - V_xc. (planewave) : -0.6787907071E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8357771446E+00 - - orbital energies: - 0.7071016E+00 ( 19.241eV) - 0.6100920E+00 ( 16.602eV) - 0.5782472E+00 ( 15.735eV) - 0.5651334E+00 ( 15.378eV) - 0.5588085E+00 ( 15.206eV) - 0.5458213E+00 ( 14.853eV) - 0.5456960E+00 ( 14.849eV) - 0.5410483E+00 ( 14.723eV) - 0.5312906E+00 ( 14.457eV) - 0.5155137E+00 ( 14.028eV) - 0.5073876E+00 ( 13.807eV) - 0.4944422E+00 ( 13.455eV) - 0.4701712E+00 ( 12.794eV) - 0.4651411E+00 ( 12.657eV) - 0.4623008E+00 ( 12.580eV) - 0.4329050E+00 ( 11.780eV) - 0.4243515E+00 ( 11.547eV) - 0.4220833E+00 ( 11.486eV) - 0.4024212E+00 ( 10.951eV) - 0.3910468E+00 ( 10.641eV) - 0.3618670E+00 ( 9.847eV) - 0.3533372E+00 ( 9.615eV) - 0.3387369E+00 ( 9.218eV) - 0.3287722E+00 ( 8.946eV) - 0.3199042E+00 ( 8.705eV) - 0.3185810E+00 ( 8.669eV) - 0.3164079E+00 ( 8.610eV) - 0.2993722E+00 ( 8.146eV) - 0.2742965E+00 ( 7.464eV) - 0.2349357E+00 ( 6.393eV) - 0.2078583E+00 ( 5.656eV) - 0.2036075E+00 ( 5.540eV) - 0.1835102E+00 ( 4.994eV) - 0.1824949E+00 ( 4.966eV) - 0.1679473E+00 ( 4.570eV) - 0.1558957E+00 ( 4.242eV) - -0.5531365E-01 ( -1.505eV) - -0.8901415E-01 ( -2.422eV) - -0.1152652E+00 ( -3.137eV) - -0.1282972E+00 ( -3.491eV) - -0.1361394E+00 ( -3.705eV) - -0.1452699E+00 ( -3.953eV) - -0.1741646E+00 ( -4.739eV) - -0.2279060E+00 ( -6.202eV) - -0.2522454E+00 ( -6.864eV) - -0.2854040E+00 ( -7.766eV) - -0.3057763E+00 ( -8.321eV) - -0.3988465E+00 ( -10.853eV) - - Total PSPW energy : -0.2085113125E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00182 -0.00430 -0.00097 ) - 2 Si ( 0.00182 0.00430 0.00097 ) - 3 Si ( 0.00077 0.00099 0.00357 ) - 4 Si ( -0.00077 -0.00099 -0.00357 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00036 0.00190 0.00396 ) - 7 Mg ( -0.00036 -0.00190 -0.00396 ) - 8 O ( -0.00774 0.00029 -0.01018 ) - 9 O ( 0.00774 -0.00029 0.01018 ) - 10 O ( -0.00635 -0.00376 -0.01129 ) - 11 O ( 0.00635 0.00376 0.01129 ) - 12 O ( 0.00026 0.00969 -0.00486 ) - 13 O ( -0.00026 -0.00969 0.00486 ) - 14 O ( 0.00317 0.01460 -0.00485 ) - 15 O ( -0.00317 -0.01460 0.00485 ) - 16 O ( 0.00401 -0.00260 -0.00097 ) - 17 O ( -0.00401 0.00260 0.00097 ) - 18 O ( -0.00122 0.00146 0.00120 ) - 19 O ( 0.00122 -0.00146 -0.00120 ) - 20 H ( 0.00142 0.00377 -0.00001 ) - 21 H ( -0.00142 -0.00377 0.00001 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.402846E-01 - |F|/nion = 0.191831E-02 - max|Fatom|= 0.157085E-01 ( 0.808eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00394 0.00224 -0.00038 ) - ( 0.00355 -0.00151 -0.00079 ) - ( -0.00036 -0.00075 0.00086 ) - =================================================== - |S| = 0.61345E-02 - pressure = 0.110E-02 au - = 0.323E+00 Mbar - = 0.323E+02 GPa - = 0.319E+06 atm - - - dE/da = 0.00403 - dE/db = -0.00151 - dE/dc = 0.00084 - dE/dalpha = 0.00835 - dE/dbeta = 0.00244 - dE/dgamma = -0.02339 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221004E+00 - main loop : 0.570980E+01 - epilogue : 0.387940E-01 - total : 0.596960E+01 - cputime/step: 0.114196E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.358620E-01 0.717239E-02 - dot products : 0.364942E+00 0.729883E-01 - geodesic : 0.942478E-01 0.188496E-01 - ffm_dgemm : 0.132949E-01 0.265899E-02 - fmf_dgemm : 0.455744E-01 0.911489E-02 - m_diagonalize : 0.237989E-02 0.475979E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176678E-01 0.353355E-02 - local pseudopotentials : 0.508690E-02 0.101738E-02 - non-local pseudopotentials : 0.564660E+00 0.112932E+00 - hartree potentials : 0.709534E-03 0.141907E-03 - ion-ion interaction : 0.124093E+01 0.248186E+00 - structure factors : 0.323503E-01 0.647006E-02 - phase factors : 0.629425E-04 0.125885E-04 - masking and packing : 0.507782E-01 0.101556E-01 - queue fft : 0.229323E+00 0.458645E-01 - queue fft (serial) : 0.126326E+00 0.252652E-01 - queue fft (message passing): 0.848427E-01 0.169685E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:46 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 125 -208.51131250 -2.1D-03 0.16023 0.04667 0.00141 0.00871 7258.4 - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.168 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.415 0.838 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.723 b= 10.975 c= 9.745 - alpha= 85.069 beta= 98.222 gamma= 88.572 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64246900 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115826E+03 -0.43325E-05 0.87106E-03 - 20 -0.2085115904E+03 -0.65143E-07 0.21492E-06 - 30 -0.2085115906E+03 -0.29101E-08 0.58646E-08 - 40 -0.2085115906E+03 -0.88649E-09 0.11647E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115906E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2421254590E+02 ( 0.50443E+00/electron) - hartree energy : 0.4601636017E+02 ( 0.95867E+00/electron) - exc-corr energy : -0.5249950096E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020877148E+03 ( -0.96232E+01/ion) - - kinetic (planewave) : 0.1474212800E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441093118E+03 ( -0.30023E+01/electron) - V_nl (planewave) : -0.3252703204E+01 ( -0.67765E-01/electron) - V_Coul (planewave) : 0.9203272034E+02 ( 0.19173E+01/electron) - V_xc. (planewave) : -0.6787943950E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8357594922E+00 - - orbital energies: - 0.7074510E+00 ( 19.251eV) - 0.6100898E+00 ( 16.602eV) - 0.5783869E+00 ( 15.739eV) - 0.5652614E+00 ( 15.382eV) - 0.5589472E+00 ( 15.210eV) - 0.5464240E+00 ( 14.869eV) - 0.5458058E+00 ( 14.852eV) - 0.5404358E+00 ( 14.706eV) - 0.5313723E+00 ( 14.459eV) - 0.5156822E+00 ( 14.033eV) - 0.5076088E+00 ( 13.813eV) - 0.4940956E+00 ( 13.445eV) - 0.4697069E+00 ( 12.781eV) - 0.4653753E+00 ( 12.664eV) - 0.4624057E+00 ( 12.583eV) - 0.4329052E+00 ( 11.780eV) - 0.4245305E+00 ( 11.552eV) - 0.4224581E+00 ( 11.496eV) - 0.4025015E+00 ( 10.953eV) - 0.3909214E+00 ( 10.638eV) - 0.3617714E+00 ( 9.844eV) - 0.3535615E+00 ( 9.621eV) - 0.3381412E+00 ( 9.201eV) - 0.3287861E+00 ( 8.947eV) - 0.3199362E+00 ( 8.706eV) - 0.3186393E+00 ( 8.671eV) - 0.3162057E+00 ( 8.604eV) - 0.2994704E+00 ( 8.149eV) - 0.2744507E+00 ( 7.468eV) - 0.2351993E+00 ( 6.400eV) - 0.2078132E+00 ( 5.655eV) - 0.2033081E+00 ( 5.532eV) - 0.1835812E+00 ( 4.996eV) - 0.1826755E+00 ( 4.971eV) - 0.1678969E+00 ( 4.569eV) - 0.1559069E+00 ( 4.242eV) - -0.5512754E-01 ( -1.500eV) - -0.8872601E-01 ( -2.414eV) - -0.1152550E+00 ( -3.136eV) - -0.1280675E+00 ( -3.485eV) - -0.1362677E+00 ( -3.708eV) - -0.1454492E+00 ( -3.958eV) - -0.1741906E+00 ( -4.740eV) - -0.2282445E+00 ( -6.211eV) - -0.2520627E+00 ( -6.859eV) - -0.2854827E+00 ( -7.768eV) - -0.3056575E+00 ( -8.317eV) - -0.3989050E+00 ( -10.855eV) - - Total PSPW energy : -0.2085115906E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306997E+01 - main loop : 0.117963E+02 - epilogue : 0.389960E-01 - total : 0.149053E+02 - cputime/step: 0.149321E+00 ( 79 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.958202E-01 0.121291E-02 - dot products : 0.215023E+01 0.272181E-01 - geodesic : 0.210849E+01 0.266898E-01 - ffm_dgemm : 0.411521E+00 0.520913E-02 - fmf_dgemm : 0.164869E+01 0.208695E-01 - m_diagonalize : 0.398443E-01 0.504358E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279871E+00 0.354267E-02 - local pseudopotentials : 0.572205E-03 0.724310E-05 - non-local pseudopotentials : 0.277278E+01 0.350984E-01 - hartree potentials : 0.107853E-01 0.136523E-03 - ion-ion interaction : 0.118279E+01 0.149720E-01 - structure factors : 0.899794E-01 0.113898E-02 - phase factors : 0.658035E-04 0.832956E-06 - masking and packing : 0.394787E+00 0.499730E-02 - queue fft : 0.373504E+01 0.472791E-01 - queue fft (serial) : 0.202823E+01 0.256738E-01 - queue fft (message passing): 0.141403E+01 0.178991E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:01 2011 <<< - Line search: - step= 1.00 grad=-3.1D-04 hess= 3.6D-05 energy= -208.511591 mode=restrict - new step= 4.00 predicted energy= -208.511990 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992099739787 48.00000000000001 7.9002602127786759E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.153 0.000 > - a2=< 0.000 10.979 0.000 > - a3=< -1.413 0.842 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.013 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.720 b= 10.979 c= 9.745 - alpha= 85.042 beta= 98.221 gamma= 88.698 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64209807 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085077846E+03 -0.39434E-04 0.78473E-02 - 20 -0.2085078560E+03 -0.60506E-06 0.19928E-05 - 30 -0.2085078576E+03 -0.28126E-07 0.55360E-07 - 40 -0.2085078576E+03 -0.10374E-08 0.19459E-08 - 50 -0.2085078576E+03 -0.61233E-09 0.28110E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085078576E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2422153200E+02 ( 0.50462E+00/electron) - hartree energy : 0.4603457454E+02 ( 0.95905E+00/electron) - exc-corr energy : -0.5249949639E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020749996E+03 ( -0.96226E+01/ion) - - kinetic (planewave) : 0.1474128935E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1441415707E+03 ( -0.30029E+01/electron) - V_nl (planewave) : -0.3239258927E+01 ( -0.67485E-01/electron) - V_Coul (planewave) : 0.9206914909E+02 ( 0.19181E+01/electron) - V_xc. (planewave) : -0.6787968093E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8356891895E+00 - - orbital energies: - 0.7084711E+00 ( 19.279eV) - 0.6100264E+00 ( 16.600eV) - 0.5789873E+00 ( 15.755eV) - 0.5656170E+00 ( 15.391eV) - 0.5593979E+00 ( 15.222eV) - 0.5482389E+00 ( 14.918eV) - 0.5460757E+00 ( 14.860eV) - 0.5389898E+00 ( 14.667eV) - 0.5316853E+00 ( 14.468eV) - 0.5162070E+00 ( 14.047eV) - 0.5083358E+00 ( 13.833eV) - 0.4930617E+00 ( 13.417eV) - 0.4683838E+00 ( 12.745eV) - 0.4661313E+00 ( 12.684eV) - 0.4626992E+00 ( 12.591eV) - 0.4329380E+00 ( 11.781eV) - 0.4251231E+00 ( 11.568eV) - 0.4234883E+00 ( 11.524eV) - 0.4027128E+00 ( 10.958eV) - 0.3905847E+00 ( 10.628eV) - 0.3614765E+00 ( 9.836eV) - 0.3542411E+00 ( 9.639eV) - 0.3363747E+00 ( 9.153eV) - 0.3288343E+00 ( 8.948eV) - 0.3200799E+00 ( 8.710eV) - 0.3188023E+00 ( 8.675eV) - 0.3154944E+00 ( 8.585eV) - 0.2997511E+00 ( 8.157eV) - 0.2749208E+00 ( 7.481eV) - 0.2359986E+00 ( 6.422eV) - 0.2077313E+00 ( 5.653eV) - 0.2024187E+00 ( 5.508eV) - 0.1837942E+00 ( 5.001eV) - 0.1832953E+00 ( 4.988eV) - 0.1677348E+00 ( 4.564eV) - 0.1559556E+00 ( 4.244eV) - -0.5462141E-01 ( -1.486eV) - -0.8797096E-01 ( -2.394eV) - -0.1152162E+00 ( -3.135eV) - -0.1274395E+00 ( -3.468eV) - -0.1366061E+00 ( -3.717eV) - -0.1460560E+00 ( -3.974eV) - -0.1743168E+00 ( -4.743eV) - -0.2293159E+00 ( -6.240eV) - -0.2515468E+00 ( -6.845eV) - -0.2857400E+00 ( -7.775eV) - -0.3053513E+00 ( -8.309eV) - -0.3991116E+00 ( -10.860eV) - - Total PSPW energy : -0.2085078576E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308539E+01 - main loop : 0.139613E+02 - epilogue : 0.350940E-01 - total : 0.170818E+02 - cputime/step: 0.150122E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.112754E+00 0.121241E-02 - dot products : 0.254710E+01 0.273881E-01 - geodesic : 0.256865E+01 0.276198E-01 - ffm_dgemm : 0.503375E+00 0.541263E-02 - fmf_dgemm : 0.198415E+01 0.213350E-01 - m_diagonalize : 0.483408E-01 0.519794E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.328936E+00 0.353695E-02 - local pseudopotentials : 0.582933E-03 0.626810E-05 - non-local pseudopotentials : 0.323266E+01 0.347598E-01 - hartree potentials : 0.129187E-01 0.138911E-03 - ion-ion interaction : 0.147750E+01 0.158871E-01 - structure factors : 0.109106E+00 0.117319E-02 - phase factors : 0.627041E-04 0.674237E-06 - masking and packing : 0.461301E+00 0.496023E-02 - queue fft : 0.435772E+01 0.468572E-01 - queue fft (serial) : 0.236789E+01 0.254612E-01 - queue fft (message passing): 0.165775E+01 0.178253E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:18 2011 <<< -warning: line search expected E= -208.511990 found E= -208.507858 Backtracking to alpha= 1.00 - - -------- - Step 126 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95216502 5.56683591 3.04450276 - 2 Si 14.0000 4.35389936 6.41360764 6.56043417 - 3 Si 14.0000 1.96132066 10.03702578 3.34312682 - 4 Si 14.0000 3.34474373 1.94341777 6.26181011 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18255990 9.25386167 8.68533224 - 7 Mg 12.0000 4.12350449 2.72658188 0.91960469 - 8 O 8.0000 0.09784114 8.33129362 1.63615789 - 9 O 8.0000 5.20822324 3.64914994 7.96877904 - 10 O 8.0000 3.46801196 7.31355074 3.43178424 - 11 O 8.0000 1.83805242 4.66689281 6.17315269 - 12 O 8.0000 0.53428013 5.95672531 9.53538020 - 13 O 8.0000 4.77178426 6.02371825 0.06955673 - 14 O 8.0000 1.25402439 2.17208987 2.34841160 - 15 O 8.0000 4.05203999 9.80835369 7.25652533 - 16 O 8.0000 4.57479925 11.39853593 3.54727179 - 17 O 8.0000 0.73126513 0.58190762 6.05766514 - 18 O 8.0000 0.09998418 7.79550825 5.59963454 - 19 O 8.0000 5.20608021 4.18493530 4.00530239 - 20 H 1.0000 5.52471080 9.37389879 4.84919652 - 21 H 1.0000 -0.21864642 2.60654476 4.75574041 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.168 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.415 0.838 9.605 > - a= 6.723 b= 10.975 c= 9.745 - alpha= 85.069 beta= 98.222 gamma= 88.572 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.168 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.415 0.838 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.723 b= 10.975 c= 9.745 - alpha= 85.069 beta= 98.222 gamma= 88.572 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64246900 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115099E+03 -0.43707E-04 0.78526E-02 - 20 -0.2085115889E+03 -0.63560E-06 0.21792E-05 - 30 -0.2085115905E+03 -0.29085E-07 0.56549E-07 - 40 -0.2085115906E+03 -0.10307E-08 0.20127E-08 - 50 -0.2085115906E+03 -0.61380E-09 0.28340E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115906E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2421254874E+02 ( 0.50443E+00/electron) - hartree energy : 0.4601636224E+02 ( 0.95867E+00/electron) - exc-corr energy : -0.5249949877E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2020877148E+03 ( -0.96232E+01/ion) - - kinetic (planewave) : 0.1474212428E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441093291E+03 ( -0.30023E+01/electron) - V_nl (planewave) : -0.3252652881E+01 ( -0.67764E-01/electron) - V_Coul (planewave) : 0.9203272448E+02 ( 0.19173E+01/electron) - V_xc. (planewave) : -0.6787943653E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8357594314E+00 - - orbital energies: - 0.7074501E+00 ( 19.251eV) - 0.6100894E+00 ( 16.602eV) - 0.5783872E+00 ( 15.739eV) - 0.5652611E+00 ( 15.382eV) - 0.5589468E+00 ( 15.210eV) - 0.5464240E+00 ( 14.869eV) - 0.5458060E+00 ( 14.852eV) - 0.5404354E+00 ( 14.706eV) - 0.5313726E+00 ( 14.459eV) - 0.5156820E+00 ( 14.033eV) - 0.5076089E+00 ( 13.813eV) - 0.4940954E+00 ( 13.445eV) - 0.4697068E+00 ( 12.781eV) - 0.4653755E+00 ( 12.664eV) - 0.4624055E+00 ( 12.583eV) - 0.4329052E+00 ( 11.780eV) - 0.4245304E+00 ( 11.552eV) - 0.4224581E+00 ( 11.496eV) - 0.4025013E+00 ( 10.953eV) - 0.3909216E+00 ( 10.638eV) - 0.3617716E+00 ( 9.844eV) - 0.3535617E+00 ( 9.621eV) - 0.3381414E+00 ( 9.201eV) - 0.3287857E+00 ( 8.947eV) - 0.3199363E+00 ( 8.706eV) - 0.3186394E+00 ( 8.671eV) - 0.3162058E+00 ( 8.604eV) - 0.2994705E+00 ( 8.149eV) - 0.2744506E+00 ( 7.468eV) - 0.2351988E+00 ( 6.400eV) - 0.2078136E+00 ( 5.655eV) - 0.2033083E+00 ( 5.532eV) - 0.1835811E+00 ( 4.996eV) - 0.1826757E+00 ( 4.971eV) - 0.1678975E+00 ( 4.569eV) - 0.1559078E+00 ( 4.243eV) - -0.5512660E-01 ( -1.500eV) - -0.8872647E-01 ( -2.414eV) - -0.1152551E+00 ( -3.136eV) - -0.1280677E+00 ( -3.485eV) - -0.1362678E+00 ( -3.708eV) - -0.1454495E+00 ( -3.958eV) - -0.1741904E+00 ( -4.740eV) - -0.2282445E+00 ( -6.211eV) - -0.2520628E+00 ( -6.859eV) - -0.2854827E+00 ( -7.768eV) - -0.3056567E+00 ( -8.317eV) - -0.3989047E+00 ( -10.855eV) - - Total PSPW energy : -0.2085115906E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00261 -0.00458 -0.00122 ) - 2 Si ( 0.00261 0.00458 0.00122 ) - 3 Si ( -0.00002 0.00103 0.00311 ) - 4 Si ( 0.00002 -0.00103 -0.00311 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00006 0.00215 0.00452 ) - 7 Mg ( 0.00006 -0.00215 -0.00452 ) - 8 O ( -0.00713 0.00091 -0.00983 ) - 9 O ( 0.00713 -0.00091 0.00983 ) - 10 O ( -0.00515 -0.00279 -0.01007 ) - 11 O ( 0.00515 0.00279 0.01007 ) - 12 O ( 0.00051 0.00898 -0.00432 ) - 13 O ( -0.00051 -0.00898 0.00432 ) - 14 O ( 0.00275 0.01531 -0.00454 ) - 15 O ( -0.00275 -0.01531 0.00454 ) - 16 O ( 0.00516 -0.00180 -0.00068 ) - 17 O ( -0.00516 0.00180 0.00068 ) - 18 O ( 0.00051 0.00343 0.00137 ) - 19 O ( -0.00051 -0.00343 -0.00137 ) - 20 H ( 0.00135 0.00395 0.00007 ) - 21 H ( -0.00135 -0.00395 -0.00007 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.393180E-01 - |F|/nion = 0.187229E-02 - max|Fatom|= 0.162019E-01 ( 0.833eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00182 0.00128 -0.00004 ) - ( 0.00189 -0.00109 -0.00111 ) - ( 0.00027 -0.00109 0.00154 ) - =================================================== - |S| = 0.38187E-02 - pressure = 0.756E-03 au - = 0.222E+00 Mbar - = 0.222E+02 GPa - = 0.220E+06 atm - - - dE/da = 0.00187 - dE/db = -0.00109 - dE/dc = 0.00143 - dE/dalpha = 0.01210 - dE/dbeta = -0.00180 - dE/dgamma = -0.01224 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306896E+01 - main loop : 0.187929E+02 - epilogue : 0.352879E-01 - total : 0.218972E+02 - cputime/step: 0.199925E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.139801E+00 0.148725E-02 - dot products : 0.281903E+01 0.299897E-01 - geodesic : 0.255732E+01 0.272055E-01 - ffm_dgemm : 0.493657E+00 0.525167E-02 - fmf_dgemm : 0.197947E+01 0.210582E-01 - m_diagonalize : 0.480247E-01 0.510901E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332148E+00 0.353349E-02 - local pseudopotentials : 0.465012E-02 0.494693E-04 - non-local pseudopotentials : 0.367185E+01 0.390622E-01 - hartree potentials : 0.129991E-01 0.138288E-03 - ion-ion interaction : 0.242414E+01 0.257887E-01 - structure factors : 0.127130E+00 0.135244E-02 - phase factors : 0.629425E-04 0.669601E-06 - masking and packing : 0.470611E+00 0.500650E-02 - queue fft : 0.440728E+01 0.468860E-01 - queue fft (serial) : 0.240452E+01 0.255800E-01 - queue fft (message passing): 0.165675E+01 0.176250E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 126 -208.51159059 -2.8D-04 0.16799 0.04602 0.00031 0.00110 7312.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.164 0.000 > - a2=< 0.000 10.976 0.000 > - a3=< -1.415 0.840 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.976 c= 9.745 - alpha= 85.054 beta= 98.224 gamma= 88.604 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64238323 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085120681E+03 -0.54590E-04 0.11472E-01 - 20 -0.2085121670E+03 -0.83350E-06 0.27453E-05 - 30 -0.2085121690E+03 -0.36160E-07 0.62567E-07 - 40 -0.2085121691E+03 -0.13033E-08 0.27979E-08 - 50 -0.2085121691E+03 -0.90560E-09 0.33606E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085121691E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2423298470E+02 ( 0.50485E+00/electron) - hartree energy : 0.4599788847E+02 ( 0.95829E+00/electron) - exc-corr energy : -0.5249664782E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021264763E+03 ( -0.96251E+01/ion) - - kinetic (planewave) : 0.1474081974E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1440494443E+03 ( -0.30010E+01/electron) - V_nl (planewave) : -0.3245686616E+01 ( -0.67618E-01/electron) - V_Coul (planewave) : 0.9199577694E+02 ( 0.19166E+01/electron) - V_xc. (planewave) : -0.6787585873E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8356062613E+00 - - orbital energies: - 0.7084580E+00 ( 19.278eV) - 0.6102263E+00 ( 16.605eV) - 0.5788762E+00 ( 15.752eV) - 0.5659373E+00 ( 15.400eV) - 0.5594102E+00 ( 15.222eV) - 0.5483463E+00 ( 14.921eV) - 0.5461728E+00 ( 14.862eV) - 0.5390246E+00 ( 14.668eV) - 0.5314121E+00 ( 14.461eV) - 0.5163791E+00 ( 14.052eV) - 0.5084481E+00 ( 13.836eV) - 0.4927767E+00 ( 13.409eV) - 0.4691673E+00 ( 12.767eV) - 0.4662639E+00 ( 12.688eV) - 0.4625604E+00 ( 12.587eV) - 0.4330365E+00 ( 11.784eV) - 0.4251170E+00 ( 11.568eV) - 0.4238707E+00 ( 11.534eV) - 0.4027643E+00 ( 10.960eV) - 0.3904837E+00 ( 10.626eV) - 0.3614355E+00 ( 9.835eV) - 0.3541621E+00 ( 9.637eV) - 0.3364009E+00 ( 9.154eV) - 0.3288962E+00 ( 8.950eV) - 0.3199287E+00 ( 8.706eV) - 0.3187773E+00 ( 8.674eV) - 0.3153738E+00 ( 8.582eV) - 0.2999769E+00 ( 8.163eV) - 0.2751643E+00 ( 7.488eV) - 0.2362964E+00 ( 6.430eV) - 0.2077389E+00 ( 5.653eV) - 0.2028738E+00 ( 5.521eV) - 0.1839751E+00 ( 5.006eV) - 0.1836668E+00 ( 4.998eV) - 0.1677927E+00 ( 4.566eV) - 0.1561840E+00 ( 4.250eV) - -0.5492052E-01 ( -1.494eV) - -0.8780831E-01 ( -2.389eV) - -0.1149808E+00 ( -3.129eV) - -0.1274691E+00 ( -3.469eV) - -0.1360110E+00 ( -3.701eV) - -0.1460606E+00 ( -3.975eV) - -0.1742146E+00 ( -4.741eV) - -0.2294253E+00 ( -6.243eV) - -0.2508346E+00 ( -6.826eV) - -0.2854479E+00 ( -7.767eV) - -0.3049488E+00 ( -8.298eV) - -0.3987609E+00 ( -10.851eV) - - Total PSPW energy : -0.2085121691E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307229E+01 - main loop : 0.138963E+02 - epilogue : 0.363359E-01 - total : 0.170049E+02 - cputime/step: 0.151047E+00 ( 92 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114056E+00 0.123974E-02 - dot products : 0.246685E+01 0.268136E-01 - geodesic : 0.259521E+01 0.282088E-01 - ffm_dgemm : 0.510176E+00 0.554539E-02 - fmf_dgemm : 0.200110E+01 0.217511E-01 - m_diagonalize : 0.477777E-01 0.519322E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.326110E+00 0.354467E-02 - local pseudopotentials : 0.534058E-03 0.580497E-05 - non-local pseudopotentials : 0.306549E+01 0.333206E-01 - hartree potentials : 0.122018E-01 0.132628E-03 - ion-ion interaction : 0.147764E+01 0.160613E-01 - structure factors : 0.105432E+00 0.114600E-02 - phase factors : 0.629425E-04 0.684158E-06 - masking and packing : 0.485153E+00 0.527340E-02 - queue fft : 0.446221E+01 0.485022E-01 - queue fft (serial) : 0.240064E+01 0.260940E-01 - queue fft (message passing): 0.171392E+01 0.186296E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:57 2011 <<< - Line search: - step= 1.00 grad=-8.8D-04 hess= 3.0D-04 energy= -208.512169 mode=downhill - new step= 1.46 predicted energy= -208.512232 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.162 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.415 0.841 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.977 c= 9.745 - alpha= 85.048 beta= 98.225 gamma= 88.619 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64234417 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085121856E+03 -0.11328E-04 0.23843E-02 - 20 -0.2085122061E+03 -0.17519E-06 0.57836E-06 - 30 -0.2085122066E+03 -0.78746E-08 0.13388E-07 - 40 -0.2085122066E+03 -0.80607E-09 0.50995E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085122066E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2424254596E+02 ( 0.50505E+00/electron) - hartree energy : 0.4599183499E+02 ( 0.95816E+00/electron) - exc-corr energy : -0.5249550761E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021418461E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1474033010E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1440274286E+03 ( -0.30006E+01/electron) - V_nl (planewave) : -0.3242560335E+01 ( -0.67553E-01/electron) - V_Coul (planewave) : 0.9198366998E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787443611E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8355359358E+00 - - orbital energies: - 0.7089077E+00 ( 19.291eV) - 0.6103027E+00 ( 16.607eV) - 0.5791327E+00 ( 15.759eV) - 0.5662363E+00 ( 15.408eV) - 0.5596950E+00 ( 15.230eV) - 0.5492008E+00 ( 14.945eV) - 0.5463517E+00 ( 14.867eV) - 0.5384252E+00 ( 14.651eV) - 0.5314316E+00 ( 14.461eV) - 0.5166867E+00 ( 14.060eV) - 0.5088478E+00 ( 13.847eV) - 0.4921756E+00 ( 13.393eV) - 0.4689801E+00 ( 12.762eV) - 0.4666609E+00 ( 12.699eV) - 0.4625979E+00 ( 12.588eV) - 0.4331575E+00 ( 11.787eV) - 0.4254095E+00 ( 11.576eV) - 0.4244400E+00 ( 11.550eV) - 0.4028820E+00 ( 10.963eV) - 0.3902613E+00 ( 10.620eV) - 0.3612775E+00 ( 9.831eV) - 0.3544558E+00 ( 9.645eV) - 0.3356505E+00 ( 9.134eV) - 0.3289586E+00 ( 8.951eV) - 0.3198776E+00 ( 8.704eV) - 0.3188330E+00 ( 8.676eV) - 0.3149535E+00 ( 8.570eV) - 0.3001849E+00 ( 8.169eV) - 0.2755243E+00 ( 7.497eV) - 0.2367768E+00 ( 6.443eV) - 0.2077027E+00 ( 5.652eV) - 0.2026910E+00 ( 5.516eV) - 0.1841566E+00 ( 5.011eV) - 0.1841003E+00 ( 5.010eV) - 0.1677443E+00 ( 4.565eV) - 0.1563069E+00 ( 4.253eV) - -0.5483145E-01 ( -1.492eV) - -0.8740103E-01 ( -2.378eV) - -0.1148243E+00 ( -3.125eV) - -0.1272016E+00 ( -3.461eV) - -0.1358676E+00 ( -3.697eV) - -0.1463417E+00 ( -3.982eV) - -0.1742255E+00 ( -4.741eV) - -0.2299701E+00 ( -6.258eV) - -0.2502613E+00 ( -6.810eV) - -0.2854332E+00 ( -7.767eV) - -0.3046459E+00 ( -8.290eV) - -0.3987006E+00 ( -10.849eV) - - Total PSPW energy : -0.2085122066E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307015E+01 - main loop : 0.125378E+02 - epilogue : 0.385389E-01 - total : 0.156465E+02 - cputime/step: 0.151057E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.100361E+00 0.120916E-02 - dot products : 0.234968E+01 0.283094E-01 - geodesic : 0.243268E+01 0.293094E-01 - ffm_dgemm : 0.450963E+00 0.543330E-02 - fmf_dgemm : 0.178806E+01 0.215429E-01 - m_diagonalize : 0.431418E-01 0.519781E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293768E+00 0.353937E-02 - local pseudopotentials : 0.545025E-03 0.656656E-05 - non-local pseudopotentials : 0.288273E+01 0.347317E-01 - hartree potentials : 0.114725E-01 0.138222E-03 - ion-ion interaction : 0.118157E+01 0.142358E-01 - structure factors : 0.911865E-01 0.109863E-02 - phase factors : 0.600815E-04 0.723873E-06 - masking and packing : 0.412836E+00 0.497393E-02 - queue fft : 0.392707E+01 0.473141E-01 - queue fft (serial) : 0.213228E+01 0.256901E-01 - queue fft (message passing): 0.148663E+01 0.179112E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:12 2011 <<< - - -------- - Step 127 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.95742194 5.56372306 3.03945968 - 2 Si 14.0000 4.34803095 6.41616699 6.56515228 - 3 Si 14.0000 1.96186270 10.01808137 3.35335692 - 4 Si 14.0000 3.34359019 1.96180868 6.25125504 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18599286 9.25351423 8.68319026 - 7 Mg 12.0000 4.11946003 2.72637582 0.92142171 - 8 O 8.0000 0.09510554 8.33040004 1.62616175 - 9 O 8.0000 5.21034735 3.64949002 7.97845021 - 10 O 8.0000 3.47458752 7.29344115 3.38103360 - 11 O 8.0000 1.83086537 4.68644890 6.22357836 - 12 O 8.0000 0.52795070 5.96026033 9.53084049 - 13 O 8.0000 4.77750219 6.01962972 0.07377147 - 14 O 8.0000 1.25989225 2.17479935 2.36195419 - 15 O 8.0000 4.04556065 9.80509070 7.24265778 - 16 O 8.0000 4.56936406 11.39145348 3.53764633 - 17 O 8.0000 0.73608884 0.58843657 6.06696564 - 18 O 8.0000 0.08844649 7.79689482 5.59391881 - 19 O 8.0000 5.21700640 4.18299524 4.01069315 - 20 H 1.0000 5.51772007 9.37036289 4.84100762 - 21 H 1.0000 -0.21226717 2.60952717 4.76360434 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.162 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.415 0.841 9.605 > - a= 6.722 b= 10.977 c= 9.745 - alpha= 85.048 beta= 98.225 gamma= 88.619 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:12 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.162 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.415 0.841 9.605 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.014 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.977 c= 9.745 - alpha= 85.048 beta= 98.225 gamma= 88.619 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64234417 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085122066E+03 -0.33364E-09 0.29635E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085122066E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2424254619E+02 ( 0.50505E+00/electron) - hartree energy : 0.4599183521E+02 ( 0.95816E+00/electron) - exc-corr energy : -0.5249550757E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021418461E+03 ( -0.96258E+01/ion) - - kinetic (planewave) : 0.1474033004E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1440274288E+03 ( -0.30006E+01/electron) - V_nl (planewave) : -0.3242559842E+01 ( -0.67553E-01/electron) - V_Coul (planewave) : 0.9198367041E+02 ( 0.19163E+01/electron) - V_xc. (planewave) : -0.6787443605E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8355359336E+00 - - orbital energies: - 0.7089077E+00 ( 19.291eV) - 0.6103027E+00 ( 16.607eV) - 0.5791327E+00 ( 15.759eV) - 0.5662363E+00 ( 15.408eV) - 0.5596950E+00 ( 15.230eV) - 0.5492008E+00 ( 14.945eV) - 0.5463517E+00 ( 14.867eV) - 0.5384252E+00 ( 14.651eV) - 0.5314316E+00 ( 14.461eV) - 0.5166867E+00 ( 14.060eV) - 0.5088478E+00 ( 13.847eV) - 0.4921756E+00 ( 13.393eV) - 0.4689801E+00 ( 12.762eV) - 0.4666609E+00 ( 12.699eV) - 0.4625979E+00 ( 12.588eV) - 0.4331575E+00 ( 11.787eV) - 0.4254095E+00 ( 11.576eV) - 0.4244400E+00 ( 11.550eV) - 0.4028820E+00 ( 10.963eV) - 0.3902613E+00 ( 10.620eV) - 0.3612775E+00 ( 9.831eV) - 0.3544558E+00 ( 9.645eV) - 0.3356505E+00 ( 9.134eV) - 0.3289586E+00 ( 8.951eV) - 0.3198776E+00 ( 8.704eV) - 0.3188330E+00 ( 8.676eV) - 0.3149535E+00 ( 8.570eV) - 0.3001849E+00 ( 8.169eV) - 0.2755243E+00 ( 7.497eV) - 0.2367768E+00 ( 6.443eV) - 0.2077027E+00 ( 5.652eV) - 0.2026910E+00 ( 5.516eV) - 0.1841566E+00 ( 5.011eV) - 0.1841003E+00 ( 5.010eV) - 0.1677443E+00 ( 4.565eV) - 0.1563069E+00 ( 4.253eV) - -0.5483145E-01 ( -1.492eV) - -0.8740103E-01 ( -2.378eV) - -0.1148243E+00 ( -3.125eV) - -0.1272016E+00 ( -3.461eV) - -0.1358676E+00 ( -3.697eV) - -0.1463417E+00 ( -3.982eV) - -0.1742255E+00 ( -4.741eV) - -0.2299701E+00 ( -6.258eV) - -0.2502613E+00 ( -6.810eV) - -0.2854332E+00 ( -7.767eV) - -0.3046459E+00 ( -8.290eV) - -0.3987006E+00 ( -10.849eV) - - Total PSPW energy : -0.2085122066E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00591 -0.00542 -0.00099 ) - 2 Si ( 0.00591 0.00542 0.00099 ) - 3 Si ( -0.00176 0.00143 0.00188 ) - 4 Si ( 0.00176 -0.00143 -0.00188 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00087 0.00300 0.00577 ) - 7 Mg ( 0.00087 -0.00300 -0.00577 ) - 8 O ( -0.00503 0.00144 -0.00834 ) - 9 O ( 0.00503 -0.00144 0.00834 ) - 10 O ( -0.00243 0.00332 -0.00191 ) - 11 O ( 0.00243 -0.00332 0.00191 ) - 12 O ( 0.00143 0.00768 -0.00181 ) - 13 O ( -0.00143 -0.00768 0.00181 ) - 14 O ( 0.00128 0.01953 -0.00439 ) - 15 O ( -0.00128 -0.01953 0.00439 ) - 16 O ( 0.00903 0.00153 0.00029 ) - 17 O ( -0.00903 -0.00153 -0.00029 ) - 18 O ( 0.00668 0.00880 0.00158 ) - 19 O ( -0.00668 -0.00880 -0.00158 ) - 20 H ( 0.00140 0.00470 0.00011 ) - 21 H ( -0.00140 -0.00470 -0.00011 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.432107E-01 - |F|/nion = 0.205765E-02 - max|Fatom|= 0.200548E-01 ( 1.031eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00183 0.00186 0.00183 ) - ( 0.00273 -0.00032 -0.00236 ) - ( 0.00350 -0.00244 0.00418 ) - =================================================== - |S| = 0.76803E-02 - pressure = 0.677E-03 au - = 0.199E+00 Mbar - = 0.199E+02 GPa - = 0.197E+06 atm - - - dE/da = -0.00176 - dE/db = -0.00032 - dE/dc = 0.00365 - dE/dalpha = 0.02706 - dE/dbeta = -0.02362 - dE/dgamma = -0.01652 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224434E+00 - main loop : 0.554206E+01 - epilogue : 0.354931E-01 - total : 0.580199E+01 - cputime/step: 0.138552E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333700E-01 0.834250E-02 - dot products : 0.325597E+00 0.813991E-01 - geodesic : 0.443852E-01 0.110963E-01 - ffm_dgemm : 0.141602E-01 0.354004E-02 - fmf_dgemm : 0.416312E-01 0.104078E-01 - m_diagonalize : 0.237203E-02 0.593007E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142119E-01 0.355297E-02 - local pseudopotentials : 0.467086E-02 0.116771E-02 - non-local pseudopotentials : 0.525558E+00 0.131390E+00 - hartree potentials : 0.588894E-03 0.147223E-03 - ion-ion interaction : 0.124153E+01 0.310383E+00 - structure factors : 0.313520E-01 0.783801E-02 - phase factors : 0.650883E-04 0.162721E-04 - masking and packing : 0.471728E-01 0.117932E-01 - queue fft : 0.194224E+00 0.485559E-01 - queue fft (serial) : 0.103781E+00 0.259452E-01 - queue fft (message passing): 0.757320E-01 0.189330E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:18 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 127 -208.51220659 -6.2D-04 0.21434 0.05177 0.00122 0.00527 7350.8 - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.158 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.417 0.845 9.604 > - reciprocal: b1=< 0.935 0.000 0.138 > - b2=< -0.013 0.572 -0.052 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.723 b= 10.977 c= 9.745 - alpha= 85.025 beta= 98.241 gamma= 88.650 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64238903 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085123851E+03 -0.75528E-06 0.16792E-03 - 20 -0.2085123863E+03 -0.90900E-08 0.37765E-07 - 30 -0.2085123864E+03 -0.93470E-09 0.30497E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085123864E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2424613911E+02 ( 0.50513E+00/electron) - hartree energy : 0.4596555134E+02 ( 0.95762E+00/electron) - exc-corr energy : -0.5249406688E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021713891E+03 ( -0.96272E+01/ion) - - kinetic (planewave) : 0.1473958729E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1439661000E+03 ( -0.29993E+01/electron) - V_nl (planewave) : -0.3242254608E+01 ( -0.67547E-01/electron) - V_Coul (planewave) : 0.9193110267E+02 ( 0.19152E+01/electron) - V_xc. (planewave) : -0.6787248189E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8355032700E+00 - - orbital energies: - 0.7088138E+00 ( 19.288eV) - 0.6103430E+00 ( 16.608eV) - 0.5791002E+00 ( 15.758eV) - 0.5661297E+00 ( 15.405eV) - 0.5596225E+00 ( 15.228eV) - 0.5491659E+00 ( 14.944eV) - 0.5463556E+00 ( 14.867eV) - 0.5389129E+00 ( 14.665eV) - 0.5315381E+00 ( 14.464eV) - 0.5166330E+00 ( 14.058eV) - 0.5088390E+00 ( 13.846eV) - 0.4920499E+00 ( 13.389eV) - 0.4693392E+00 ( 12.771eV) - 0.4664916E+00 ( 12.694eV) - 0.4628030E+00 ( 12.594eV) - 0.4329812E+00 ( 11.782eV) - 0.4253856E+00 ( 11.575eV) - 0.4244823E+00 ( 11.551eV) - 0.4030934E+00 ( 10.969eV) - 0.3904533E+00 ( 10.625eV) - 0.3612858E+00 ( 9.831eV) - 0.3543041E+00 ( 9.641eV) - 0.3356727E+00 ( 9.134eV) - 0.3290800E+00 ( 8.955eV) - 0.3199438E+00 ( 8.706eV) - 0.3187105E+00 ( 8.673eV) - 0.3150407E+00 ( 8.573eV) - 0.3000874E+00 ( 8.166eV) - 0.2754451E+00 ( 7.495eV) - 0.2369303E+00 ( 6.447eV) - 0.2077066E+00 ( 5.652eV) - 0.2027621E+00 ( 5.517eV) - 0.1842302E+00 ( 5.013eV) - 0.1841974E+00 ( 5.012eV) - 0.1678143E+00 ( 4.566eV) - 0.1562409E+00 ( 4.252eV) - -0.5483820E-01 ( -1.492eV) - -0.8737836E-01 ( -2.378eV) - -0.1147693E+00 ( -3.123eV) - -0.1272033E+00 ( -3.461eV) - -0.1357362E+00 ( -3.694eV) - -0.1462317E+00 ( -3.979eV) - -0.1743568E+00 ( -4.745eV) - -0.2298485E+00 ( -6.255eV) - -0.2500042E+00 ( -6.803eV) - -0.2854048E+00 ( -7.766eV) - -0.3045856E+00 ( -8.288eV) - -0.3985585E+00 ( -10.845eV) - - Total PSPW energy : -0.2085123864E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307030E+01 - main loop : 0.915693E+01 - epilogue : 0.358150E-01 - total : 0.122631E+02 - cputime/step: 0.150114E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.750606E-01 0.123050E-02 - dot products : 0.167924E+01 0.275285E-01 - geodesic : 0.173334E+01 0.284154E-01 - ffm_dgemm : 0.320251E+00 0.525002E-02 - fmf_dgemm : 0.128013E+01 0.209858E-01 - m_diagonalize : 0.313940E-01 0.514656E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.216300E+00 0.354591E-02 - local pseudopotentials : 0.575066E-03 0.942731E-05 - non-local pseudopotentials : 0.206471E+01 0.338478E-01 - hartree potentials : 0.826430E-02 0.135480E-03 - ion-ion interaction : 0.886444E+00 0.145319E-01 - structure factors : 0.668876E-01 0.109652E-02 - phase factors : 0.591278E-04 0.969308E-06 - masking and packing : 0.316492E+00 0.518840E-02 - queue fft : 0.292456E+01 0.479436E-01 - queue fft (serial) : 0.158216E+01 0.259371E-01 - queue fft (message passing): 0.111345E+01 0.182533E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:30 2011 <<< - Line search: - step= 1.00 grad=-2.1D-04 hess= 2.6D-05 energy= -208.512386 mode=downhill - new step= 3.96 predicted energy= -208.512614 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995941050616 48.00000000000001 4.0589493842446700E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.148 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.424 0.856 9.602 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.724 b= 10.977 c= 9.744 - alpha= 84.957 beta= 98.288 gamma= 88.742 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252278 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085124740E+03 -0.76514E-05 0.14689E-02 - 20 -0.2085124868E+03 -0.98744E-07 0.39491E-06 - 30 -0.2085124871E+03 -0.47171E-08 0.65821E-08 - 40 -0.2085124871E+03 -0.70531E-09 0.30693E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085124871E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2425711563E+02 ( 0.50536E+00/electron) - hartree energy : 0.4588873830E+02 ( 0.95602E+00/electron) - exc-corr energy : -0.5248988752E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022577818E+03 ( -0.96313E+01/ion) - - kinetic (planewave) : 0.1473744003E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1437869809E+03 ( -0.29956E+01/electron) - V_nl (planewave) : -0.3240975430E+01 ( -0.67520E-01/electron) - V_Coul (planewave) : 0.9177747659E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6786680488E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8354048221E+00 - - orbital energies: - 0.7085042E+00 ( 19.280eV) - 0.6104088E+00 ( 16.610eV) - 0.5790789E+00 ( 15.758eV) - 0.5657199E+00 ( 15.394eV) - 0.5593433E+00 ( 15.221eV) - 0.5490108E+00 ( 14.939eV) - 0.5463256E+00 ( 14.866eV) - 0.5407865E+00 ( 14.716eV) - 0.5318751E+00 ( 14.473eV) - 0.5164580E+00 ( 14.054eV) - 0.5088108E+00 ( 13.846eV) - 0.4916235E+00 ( 13.378eV) - 0.4705828E+00 ( 12.805eV) - 0.4659763E+00 ( 12.680eV) - 0.4632201E+00 ( 12.605eV) - 0.4323841E+00 ( 11.766eV) - 0.4254045E+00 ( 11.576eV) - 0.4246024E+00 ( 11.554eV) - 0.4037220E+00 ( 10.986eV) - 0.3910282E+00 ( 10.641eV) - 0.3613409E+00 ( 9.833eV) - 0.3538283E+00 ( 9.628eV) - 0.3357320E+00 ( 9.136eV) - 0.3295256E+00 ( 8.967eV) - 0.3201543E+00 ( 8.712eV) - 0.3183572E+00 ( 8.663eV) - 0.3152184E+00 ( 8.578eV) - 0.2998322E+00 ( 8.159eV) - 0.2752267E+00 ( 7.489eV) - 0.2374545E+00 ( 6.462eV) - 0.2077384E+00 ( 5.653eV) - 0.2028903E+00 ( 5.521eV) - 0.1844643E+00 ( 5.020eV) - 0.1843997E+00 ( 5.018eV) - 0.1680326E+00 ( 4.572eV) - 0.1560512E+00 ( 4.246eV) - -0.5483902E-01 ( -1.492eV) - -0.8736396E-01 ( -2.377eV) - -0.1145493E+00 ( -3.117eV) - -0.1272257E+00 ( -3.462eV) - -0.1352993E+00 ( -3.682eV) - -0.1459396E+00 ( -3.971eV) - -0.1747690E+00 ( -4.756eV) - -0.2295031E+00 ( -6.245eV) - -0.2492396E+00 ( -6.782eV) - -0.2853188E+00 ( -7.764eV) - -0.3043783E+00 ( -8.283eV) - -0.3981289E+00 ( -10.834eV) - - Total PSPW energy : -0.2085124871E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308485E+01 - main loop : 0.123537E+02 - epilogue : 0.386169E-01 - total : 0.154772E+02 - cputime/step: 0.148840E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101656E+00 0.122477E-02 - dot products : 0.223319E+01 0.269059E-01 - geodesic : 0.228002E+01 0.274702E-01 - ffm_dgemm : 0.457005E+00 0.550608E-02 - fmf_dgemm : 0.180032E+01 0.216906E-01 - m_diagonalize : 0.437331E-01 0.526905E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294029E+00 0.354251E-02 - local pseudopotentials : 0.563860E-03 0.679349E-05 - non-local pseudopotentials : 0.280270E+01 0.337675E-01 - hartree potentials : 0.112488E-01 0.135528E-03 - ion-ion interaction : 0.118308E+01 0.142540E-01 - structure factors : 0.895231E-01 0.107859E-02 - phase factors : 0.619888E-04 0.746853E-06 - masking and packing : 0.431743E+00 0.520173E-02 - queue fft : 0.399200E+01 0.480964E-01 - queue fft (serial) : 0.215373E+01 0.259486E-01 - queue fft (message passing): 0.152568E+01 0.183817E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:46 2011 <<< - - -------- - Step 128 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94477429 5.56393984 3.03725630 - 2 Si 14.0000 4.35372569 6.41763299 6.56442315 - 3 Si 14.0000 1.95825974 10.02086175 3.35020994 - 4 Si 14.0000 3.34024024 1.96071108 6.25146951 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17959793 9.26920701 8.69277387 - 7 Mg 12.0000 4.11890205 2.71236582 0.90890557 - 8 O 8.0000 0.09855091 8.33429706 1.62623480 - 9 O 8.0000 5.19994907 3.64727576 7.97544464 - 10 O 8.0000 3.47869866 7.29457649 3.38940856 - 11 O 8.0000 1.81980132 4.68699634 6.21227089 - 12 O 8.0000 0.51911519 5.96957768 9.52746396 - 13 O 8.0000 4.77938479 6.01199514 0.07421549 - 14 O 8.0000 1.25768145 2.17475903 2.35741739 - 15 O 8.0000 4.04081853 9.80681380 7.24426205 - 16 O 8.0000 4.57476249 11.38858560 3.53447544 - 17 O 8.0000 0.72373749 0.59298722 6.06720400 - 18 O 8.0000 0.09052447 7.81293580 5.59650756 - 19 O 8.0000 5.20797551 4.16863703 4.00517189 - 20 H 1.0000 5.52327061 9.37388020 4.83825511 - 21 H 1.0000 -0.22477063 2.60769263 4.76342434 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.148 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.424 0.856 9.602 > - a= 6.724 b= 10.977 c= 9.744 - alpha= 84.957 beta= 98.288 gamma= 88.742 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:46 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.148 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.424 0.856 9.602 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.724 b= 10.977 c= 9.744 - alpha= 84.957 beta= 98.288 gamma= 88.742 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252278 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085124871E+03 -0.30711E-09 0.32821E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085124871E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2425711536E+02 ( 0.50536E+00/electron) - hartree energy : 0.4588873806E+02 ( 0.95602E+00/electron) - exc-corr energy : -0.5248988763E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022577818E+03 ( -0.96313E+01/ion) - - kinetic (planewave) : 0.1473744011E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1437869812E+03 ( -0.29956E+01/electron) - V_nl (planewave) : -0.3240975645E+01 ( -0.67520E-01/electron) - V_Coul (planewave) : 0.9177747612E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6786680502E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8354048249E+00 - - orbital energies: - 0.7085043E+00 ( 19.280eV) - 0.6104088E+00 ( 16.610eV) - 0.5790789E+00 ( 15.758eV) - 0.5657199E+00 ( 15.394eV) - 0.5593433E+00 ( 15.221eV) - 0.5490108E+00 ( 14.939eV) - 0.5463256E+00 ( 14.866eV) - 0.5407865E+00 ( 14.716eV) - 0.5318750E+00 ( 14.473eV) - 0.5164580E+00 ( 14.054eV) - 0.5088108E+00 ( 13.846eV) - 0.4916235E+00 ( 13.378eV) - 0.4705828E+00 ( 12.805eV) - 0.4659763E+00 ( 12.680eV) - 0.4632201E+00 ( 12.605eV) - 0.4323841E+00 ( 11.766eV) - 0.4254045E+00 ( 11.576eV) - 0.4246025E+00 ( 11.554eV) - 0.4037221E+00 ( 10.986eV) - 0.3910282E+00 ( 10.641eV) - 0.3613409E+00 ( 9.833eV) - 0.3538283E+00 ( 9.628eV) - 0.3357320E+00 ( 9.136eV) - 0.3295256E+00 ( 8.967eV) - 0.3201543E+00 ( 8.712eV) - 0.3183572E+00 ( 8.663eV) - 0.3152184E+00 ( 8.578eV) - 0.2998322E+00 ( 8.159eV) - 0.2752267E+00 ( 7.489eV) - 0.2374545E+00 ( 6.462eV) - 0.2077384E+00 ( 5.653eV) - 0.2028902E+00 ( 5.521eV) - 0.1844643E+00 ( 5.020eV) - 0.1843997E+00 ( 5.018eV) - 0.1680326E+00 ( 4.572eV) - 0.1560511E+00 ( 4.246eV) - -0.5483903E-01 ( -1.492eV) - -0.8736395E-01 ( -2.377eV) - -0.1145493E+00 ( -3.117eV) - -0.1272257E+00 ( -3.462eV) - -0.1352993E+00 ( -3.682eV) - -0.1459396E+00 ( -3.971eV) - -0.1747690E+00 ( -4.756eV) - -0.2295032E+00 ( -6.245eV) - -0.2492396E+00 ( -6.782eV) - -0.2853188E+00 ( -7.764eV) - -0.3043783E+00 ( -8.283eV) - -0.3981289E+00 ( -10.834eV) - - Total PSPW energy : -0.2085124871E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00031 -0.00432 -0.00038 ) - 2 Si ( 0.00031 0.00432 0.00038 ) - 3 Si ( 0.00299 0.00211 0.00545 ) - 4 Si ( -0.00299 -0.00211 -0.00545 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00091 0.00163 0.00391 ) - 7 Mg ( -0.00091 -0.00163 -0.00391 ) - 8 O ( -0.00433 -0.00251 -0.01077 ) - 9 O ( 0.00433 0.00251 0.01077 ) - 10 O ( -0.00766 0.00335 -0.00328 ) - 11 O ( 0.00766 -0.00335 0.00328 ) - 12 O ( 0.00118 0.00789 -0.00270 ) - 13 O ( -0.00118 -0.00789 0.00270 ) - 14 O ( 0.00299 0.01651 -0.00451 ) - 15 O ( -0.00299 -0.01651 0.00451 ) - 16 O ( -0.00076 -0.00263 0.00273 ) - 17 O ( 0.00076 0.00263 -0.00273 ) - 18 O ( 0.00289 -0.00148 -0.00042 ) - 19 O ( -0.00289 0.00148 0.00042 ) - 20 H ( 0.00057 0.00427 -0.00039 ) - 21 H ( -0.00057 -0.00427 0.00039 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.379401E-01 - |F|/nion = 0.180667E-02 - max|Fatom|= 0.173767E-01 ( 0.894eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00275 0.00003 0.00102 ) - ( 0.00003 0.00128 -0.00100 ) - ( 0.00207 -0.00113 0.00288 ) - =================================================== - |S| = 0.50162E-02 - pressure = 0.231E-02 au - = 0.678E+00 Mbar - = 0.678E+02 GPa - = 0.669E+06 atm - - - dE/da = 0.00275 - dE/db = 0.00128 - dE/dc = 0.00260 - dE/dalpha = 0.01256 - dE/dbeta = -0.01400 - dE/dgamma = 0.00146 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223870E+00 - main loop : 0.554018E+01 - epilogue : 0.391519E-01 - total : 0.580320E+01 - cputime/step: 0.138504E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.341544E-01 0.853860E-02 - dot products : 0.323642E+00 0.809106E-01 - geodesic : 0.441370E-01 0.110343E-01 - ffm_dgemm : 0.144241E-01 0.360602E-02 - fmf_dgemm : 0.417178E-01 0.104294E-01 - m_diagonalize : 0.248194E-02 0.620484E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141959E-01 0.354898E-02 - local pseudopotentials : 0.479293E-02 0.119823E-02 - non-local pseudopotentials : 0.505994E+00 0.126499E+00 - hartree potentials : 0.575781E-03 0.143945E-03 - ion-ion interaction : 0.124361E+01 0.310904E+00 - structure factors : 0.317779E-01 0.794446E-02 - phase factors : 0.617504E-04 0.154376E-04 - masking and packing : 0.504673E-01 0.126168E-01 - queue fft : 0.198056E+00 0.495140E-01 - queue fft (serial) : 0.104253E+00 0.260632E-01 - queue fft (message passing): 0.786722E-01 0.196680E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:52 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 128 -208.51248708 -2.8D-04 0.18127 0.04518 0.00074 0.00215 7384.4 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.148 0.000 > - a2=< 0.000 10.977 0.000 > - a3=< -1.426 0.859 9.601 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.723 b= 10.977 c= 9.744 - alpha= 84.944 beta= 98.299 gamma= 88.742 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251583 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085126870E+03 -0.25925E-05 0.58561E-03 - 20 -0.2085126917E+03 -0.41137E-07 0.12444E-06 - 30 -0.2085126918E+03 -0.23351E-08 0.28463E-08 - 40 -0.2085126918E+03 -0.96981E-09 0.64846E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085126918E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427554310E+02 ( 0.50574E+00/electron) - hartree energy : 0.4588642853E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5249120876E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022791693E+03 ( -0.96323E+01/ion) - - kinetic (planewave) : 0.1473831688E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1437677773E+03 ( -0.29952E+01/electron) - V_nl (planewave) : -0.3244133786E+01 ( -0.67586E-01/electron) - V_Coul (planewave) : 0.9177285706E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6786857169E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8352895836E+00 - - orbital energies: - 0.7087355E+00 ( 19.286eV) - 0.6105376E+00 ( 16.614eV) - 0.5796534E+00 ( 15.773eV) - 0.5660522E+00 ( 15.403eV) - 0.5597655E+00 ( 15.232eV) - 0.5495644E+00 ( 14.955eV) - 0.5466517E+00 ( 14.875eV) - 0.5407942E+00 ( 14.716eV) - 0.5321244E+00 ( 14.480eV) - 0.5168445E+00 ( 14.064eV) - 0.5089040E+00 ( 13.848eV) - 0.4913272E+00 ( 13.370eV) - 0.4705460E+00 ( 12.804eV) - 0.4662935E+00 ( 12.689eV) - 0.4635364E+00 ( 12.614eV) - 0.4326965E+00 ( 11.774eV) - 0.4255986E+00 ( 11.581eV) - 0.4249757E+00 ( 11.564eV) - 0.4039066E+00 ( 10.991eV) - 0.3909796E+00 ( 10.639eV) - 0.3614800E+00 ( 9.836eV) - 0.3541985E+00 ( 9.638eV) - 0.3355404E+00 ( 9.131eV) - 0.3296149E+00 ( 8.969eV) - 0.3202198E+00 ( 8.714eV) - 0.3186145E+00 ( 8.670eV) - 0.3150535E+00 ( 8.573eV) - 0.3001176E+00 ( 8.167eV) - 0.2754889E+00 ( 7.496eV) - 0.2377968E+00 ( 6.471eV) - 0.2079021E+00 ( 5.657eV) - 0.2028893E+00 ( 5.521eV) - 0.1849106E+00 ( 5.032eV) - 0.1846249E+00 ( 5.024eV) - 0.1679913E+00 ( 4.571eV) - 0.1561805E+00 ( 4.250eV) - -0.5463369E-01 ( -1.487eV) - -0.8711281E-01 ( -2.370eV) - -0.1143269E+00 ( -3.111eV) - -0.1269472E+00 ( -3.454eV) - -0.1350455E+00 ( -3.675eV) - -0.1458684E+00 ( -3.969eV) - -0.1746221E+00 ( -4.752eV) - -0.2295536E+00 ( -6.247eV) - -0.2487835E+00 ( -6.770eV) - -0.2852549E+00 ( -7.762eV) - -0.3041880E+00 ( -8.277eV) - -0.3980027E+00 ( -10.830eV) - - Total PSPW energy : -0.2085126918E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307010E+01 - main loop : 0.115956E+02 - epilogue : 0.388861E-01 - total : 0.147046E+02 - cputime/step: 0.150593E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.943925E-01 0.122588E-02 - dot products : 0.212519E+01 0.275999E-01 - geodesic : 0.215911E+01 0.280403E-01 - ffm_dgemm : 0.405002E+00 0.525976E-02 - fmf_dgemm : 0.161159E+01 0.209297E-01 - m_diagonalize : 0.385096E-01 0.500125E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272666E+00 0.354111E-02 - local pseudopotentials : 0.595093E-03 0.772848E-05 - non-local pseudopotentials : 0.265491E+01 0.344793E-01 - hartree potentials : 0.104082E-01 0.135171E-03 - ion-ion interaction : 0.118216E+01 0.153527E-01 - structure factors : 0.874722E-01 0.113600E-02 - phase factors : 0.581741E-04 0.755508E-06 - masking and packing : 0.390711E+00 0.507417E-02 - queue fft : 0.366337E+01 0.475762E-01 - queue fft (serial) : 0.198446E+01 0.257722E-01 - queue fft (message passing): 0.139109E+01 0.180661E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:06 2011 <<< - Line search: - step= 1.00 grad=-2.4D-04 hess= 3.9D-05 energy= -208.512692 mode=downhill - new step= 3.14 predicted energy= -208.512869 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.148 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.322 gamma= 88.742 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250106 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128412E+03 -0.11879E-04 0.26795E-02 - 20 -0.2085128626E+03 -0.19363E-06 0.58013E-06 - 30 -0.2085128631E+03 -0.11788E-07 0.13741E-07 - 40 -0.2085128631E+03 -0.69413E-09 0.83157E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128631E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431509019E+02 ( 0.50656E+00/electron) - hartree energy : 0.4588331213E+02 ( 0.95590E+00/electron) - exc-corr energy : -0.5249411050E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023229763E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474023775E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437307872E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250678810E+01 ( -0.67722E-01/electron) - V_Coul (planewave) : 0.9176662426E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787244561E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350427544E+00 - - orbital energies: - 0.7092243E+00 ( 19.299eV) - 0.6108203E+00 ( 16.621eV) - 0.5809263E+00 ( 15.808eV) - 0.5667377E+00 ( 15.422eV) - 0.5606971E+00 ( 15.257eV) - 0.5507504E+00 ( 14.987eV) - 0.5473661E+00 ( 14.895eV) - 0.5408322E+00 ( 14.717eV) - 0.5326659E+00 ( 14.495eV) - 0.5176567E+00 ( 14.086eV) - 0.5090877E+00 ( 13.853eV) - 0.4907071E+00 ( 13.353eV) - 0.4704849E+00 ( 12.803eV) - 0.4669665E+00 ( 12.707eV) - 0.4642151E+00 ( 12.632eV) - 0.4334274E+00 ( 11.794eV) - 0.4260189E+00 ( 11.593eV) - 0.4257146E+00 ( 11.584eV) - 0.4043003E+00 ( 11.002eV) - 0.3908628E+00 ( 10.636eV) - 0.3617693E+00 ( 9.844eV) - 0.3549921E+00 ( 9.660eV) - 0.3351482E+00 ( 9.120eV) - 0.3298121E+00 ( 8.975eV) - 0.3203704E+00 ( 8.718eV) - 0.3191894E+00 ( 8.686eV) - 0.3146612E+00 ( 8.562eV) - 0.3007071E+00 ( 8.183eV) - 0.2760570E+00 ( 7.512eV) - 0.2385338E+00 ( 6.491eV) - 0.2082454E+00 ( 5.667eV) - 0.2029080E+00 ( 5.521eV) - 0.1858444E+00 ( 5.057eV) - 0.1851048E+00 ( 5.037eV) - 0.1678987E+00 ( 4.569eV) - 0.1564580E+00 ( 4.257eV) - -0.5419658E-01 ( -1.475eV) - -0.8658135E-01 ( -2.356eV) - -0.1138400E+00 ( -3.098eV) - -0.1263540E+00 ( -3.438eV) - -0.1344920E+00 ( -3.660eV) - -0.1457147E+00 ( -3.965eV) - -0.1743117E+00 ( -4.743eV) - -0.2296706E+00 ( -6.250eV) - -0.2478029E+00 ( -6.743eV) - -0.2851243E+00 ( -7.759eV) - -0.3037904E+00 ( -8.267eV) - -0.3977387E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128631E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307168E+01 - main loop : 0.136123E+02 - epilogue : 0.387900E-01 - total : 0.167228E+02 - cputime/step: 0.147960E+00 ( 92 evalulations, 40 linesearches) - - -Time spent doing total step - FFTs : 0.113396E+00 0.123257E-02 - dot products : 0.249815E+01 0.271538E-01 - geodesic : 0.268886E+01 0.292268E-01 - ffm_dgemm : 0.495577E+00 0.538671E-02 - fmf_dgemm : 0.197389E+01 0.214553E-01 - m_diagonalize : 0.466692E-01 0.507274E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.325877E+00 0.354214E-02 - local pseudopotentials : 0.566959E-03 0.616260E-05 - non-local pseudopotentials : 0.298184E+01 0.324113E-01 - hartree potentials : 0.122280E-01 0.132913E-03 - ion-ion interaction : 0.118247E+01 0.128529E-01 - structure factors : 0.925679E-01 0.100617E-02 - phase factors : 0.619888E-04 0.673792E-06 - masking and packing : 0.490174E+00 0.532798E-02 - queue fft : 0.447803E+01 0.486742E-01 - queue fft (serial) : 0.240126E+01 0.261007E-01 - queue fft (message passing): 0.172827E+01 0.187856E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:23 2011 <<< - - -------- - Step 129 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94529358 5.55677772 3.03179979 - 2 Si 14.0000 4.34527390 6.42938607 6.56821668 - 3 Si 14.0000 1.94910790 10.00892373 3.35809266 - 4 Si 14.0000 3.34145958 1.97724005 6.24192381 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18497475 9.28250971 8.70299192 - 7 Mg 12.0000 4.10559273 2.70365408 0.89702454 - 8 O 8.0000 0.10116302 8.32222648 1.61292017 - 9 O 8.0000 5.18940446 3.66393731 7.98709630 - 10 O 8.0000 3.47293079 7.29334400 3.36815039 - 11 O 8.0000 1.81763670 4.69281979 6.23186608 - 12 O 8.0000 0.51037048 5.97568866 9.52411038 - 13 O 8.0000 4.78019700 6.01047513 0.07590609 - 14 O 8.0000 1.25947522 2.17780905 2.36329764 - 15 O 8.0000 4.03109226 9.80835473 7.23671882 - 16 O 8.0000 4.57134820 11.38238727 3.53300491 - 17 O 8.0000 0.71921928 0.60377652 6.06701156 - 18 O 8.0000 0.08313776 7.81396464 5.59376258 - 19 O 8.0000 5.20742972 4.17219915 4.00625389 - 20 H 1.0000 5.52016242 9.37596230 4.83218488 - 21 H 1.0000 -0.22959494 2.61020149 4.76783159 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.148 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.322 gamma= 88.742 - omega= 708.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:23 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.148 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.322 gamma= 88.742 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250106 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128631E+03 -0.30224E-09 0.28473E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128631E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431509059E+02 ( 0.50656E+00/electron) - hartree energy : 0.4588331258E+02 ( 0.95590E+00/electron) - exc-corr energy : -0.5249411065E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023229763E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474023783E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437307883E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250678841E+01 ( -0.67722E-01/electron) - V_Coul (planewave) : 0.9176662516E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787244581E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350427526E+00 - - orbital energies: - 0.7092243E+00 ( 19.299eV) - 0.6108203E+00 ( 16.621eV) - 0.5809264E+00 ( 15.808eV) - 0.5667377E+00 ( 15.422eV) - 0.5606971E+00 ( 15.257eV) - 0.5507504E+00 ( 14.987eV) - 0.5473661E+00 ( 14.895eV) - 0.5408322E+00 ( 14.717eV) - 0.5326660E+00 ( 14.495eV) - 0.5176567E+00 ( 14.086eV) - 0.5090877E+00 ( 13.853eV) - 0.4907071E+00 ( 13.353eV) - 0.4704849E+00 ( 12.803eV) - 0.4669665E+00 ( 12.707eV) - 0.4642151E+00 ( 12.632eV) - 0.4334274E+00 ( 11.794eV) - 0.4260189E+00 ( 11.593eV) - 0.4257146E+00 ( 11.584eV) - 0.4043003E+00 ( 11.002eV) - 0.3908628E+00 ( 10.636eV) - 0.3617693E+00 ( 9.844eV) - 0.3549921E+00 ( 9.660eV) - 0.3351482E+00 ( 9.120eV) - 0.3298121E+00 ( 8.975eV) - 0.3203704E+00 ( 8.718eV) - 0.3191894E+00 ( 8.686eV) - 0.3146612E+00 ( 8.562eV) - 0.3007071E+00 ( 8.183eV) - 0.2760569E+00 ( 7.512eV) - 0.2385338E+00 ( 6.491eV) - 0.2082454E+00 ( 5.667eV) - 0.2029080E+00 ( 5.521eV) - 0.1858444E+00 ( 5.057eV) - 0.1851048E+00 ( 5.037eV) - 0.1678987E+00 ( 4.569eV) - 0.1564581E+00 ( 4.257eV) - -0.5419655E-01 ( -1.475eV) - -0.8658136E-01 ( -2.356eV) - -0.1138399E+00 ( -3.098eV) - -0.1263540E+00 ( -3.438eV) - -0.1344920E+00 ( -3.660eV) - -0.1457147E+00 ( -3.965eV) - -0.1743117E+00 ( -4.743eV) - -0.2296706E+00 ( -6.250eV) - -0.2478029E+00 ( -6.743eV) - -0.2851243E+00 ( -7.759eV) - -0.3037903E+00 ( -8.267eV) - -0.3977387E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128631E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00107 -0.00473 0.00031 ) - 2 Si ( 0.00107 0.00473 -0.00031 ) - 3 Si ( 0.00300 0.00486 0.00579 ) - 4 Si ( -0.00300 -0.00486 -0.00579 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00039 0.00075 0.00223 ) - 7 Mg ( 0.00039 -0.00075 -0.00223 ) - 8 O ( -0.00664 0.00653 -0.00620 ) - 9 O ( 0.00664 -0.00653 0.00620 ) - 10 O ( -0.00586 -0.00067 0.00151 ) - 11 O ( 0.00586 0.00067 -0.00151 ) - 12 O ( 0.00242 0.00848 -0.00166 ) - 13 O ( -0.00242 -0.00848 0.00166 ) - 14 O ( 0.00111 0.01736 -0.00340 ) - 15 O ( -0.00111 -0.01736 0.00340 ) - 16 O ( -0.00060 0.00160 0.00069 ) - 17 O ( 0.00060 -0.00160 -0.00069 ) - 18 O ( 0.00694 0.00203 0.00063 ) - 19 O ( -0.00694 -0.00203 -0.00063 ) - 20 H ( -0.00041 0.00476 -0.00083 ) - 21 H ( 0.00041 -0.00476 0.00083 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.382587E-01 - |F|/nion = 0.182184E-02 - max|Fatom|= 0.177252E-01 ( 0.911eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00110 0.00197 0.00194 ) - ( 0.00317 -0.00001 -0.00127 ) - ( 0.00346 -0.00141 0.00327 ) - =================================================== - |S| = 0.67174E-02 - pressure = 0.720E-03 au - = 0.212E+00 Mbar - = 0.212E+02 GPa - = 0.209E+06 atm - - - dE/da = -0.00103 - dE/db = -0.00001 - dE/dc = 0.00282 - dE/dalpha = 0.01570 - dE/dbeta = -0.02338 - dE/dgamma = -0.01927 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224146E+00 - main loop : 0.554283E+01 - epilogue : 0.348890E-01 - total : 0.580187E+01 - cputime/step: 0.138571E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.328650E-01 0.821626E-02 - dot products : 0.325780E+00 0.814450E-01 - geodesic : 0.442183E-01 0.110546E-01 - ffm_dgemm : 0.142319E-01 0.355798E-02 - fmf_dgemm : 0.414493E-01 0.103623E-01 - m_diagonalize : 0.236726E-02 0.591815E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141768E-01 0.354421E-02 - local pseudopotentials : 0.481606E-02 0.120401E-02 - non-local pseudopotentials : 0.524659E+00 0.131165E+00 - hartree potentials : 0.572443E-03 0.143111E-03 - ion-ion interaction : 0.124070E+01 0.310176E+00 - structure factors : 0.309799E-01 0.774497E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.480077E-01 0.120019E-01 - queue fft : 0.196133E+00 0.490333E-01 - queue fft (serial) : 0.104183E+00 0.260458E-01 - queue fft (message passing): 0.772336E-01 0.193084E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:29 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 129 -208.51286310 -3.8D-04 0.19053 0.04604 0.00085 0.00234 7421.6 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992549986396 48.00000000000000 7.4500136044264309E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.901 beta= 98.339 gamma= 88.778 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253090 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085091663E+03 -0.25292E-05 0.64104E-03 - 20 -0.2085091713E+03 -0.43424E-07 0.15988E-06 - 30 -0.2085091714E+03 -0.17544E-08 0.25169E-08 - 40 -0.2085091714E+03 -0.83374E-09 0.42928E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085091714E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2431568664E+02 ( 0.50658E+00/electron) - hartree energy : 0.4589589812E+02 ( 0.95616E+00/electron) - exc-corr energy : -0.5249378565E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023072178E+03 ( -0.96337E+01/ion) - - kinetic (planewave) : 0.1473939354E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1437530388E+03 ( -0.29949E+01/electron) - V_nl (planewave) : -0.3244962609E+01 ( -0.67603E-01/electron) - V_Coul (planewave) : 0.9179179623E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787204358E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350292597E+00 - - orbital energies: - 0.7092093E+00 ( 19.299eV) - 0.6110473E+00 ( 16.628eV) - 0.5810595E+00 ( 15.812eV) - 0.5667934E+00 ( 15.423eV) - 0.5605958E+00 ( 15.255eV) - 0.5504051E+00 ( 14.977eV) - 0.5474015E+00 ( 14.896eV) - 0.5410891E+00 ( 14.724eV) - 0.5329306E+00 ( 14.502eV) - 0.5173418E+00 ( 14.078eV) - 0.5089762E+00 ( 13.850eV) - 0.4908213E+00 ( 13.356eV) - 0.4707809E+00 ( 12.811eV) - 0.4668732E+00 ( 12.704eV) - 0.4642316E+00 ( 12.632eV) - 0.4332343E+00 ( 11.789eV) - 0.4261345E+00 ( 11.596eV) - 0.4256593E+00 ( 11.583eV) - 0.4042071E+00 ( 10.999eV) - 0.3909486E+00 ( 10.638eV) - 0.3618560E+00 ( 9.847eV) - 0.3548713E+00 ( 9.657eV) - 0.3353009E+00 ( 9.124eV) - 0.3296697E+00 ( 8.971eV) - 0.3204200E+00 ( 8.719eV) - 0.3192733E+00 ( 8.688eV) - 0.3148646E+00 ( 8.568eV) - 0.3007824E+00 ( 8.185eV) - 0.2760242E+00 ( 7.511eV) - 0.2383390E+00 ( 6.486eV) - 0.2084412E+00 ( 5.672eV) - 0.2028983E+00 ( 5.521eV) - 0.1858448E+00 ( 5.057eV) - 0.1851495E+00 ( 5.038eV) - 0.1680729E+00 ( 4.574eV) - 0.1563124E+00 ( 4.254eV) - -0.5401087E-01 ( -1.470eV) - -0.8680020E-01 ( -2.362eV) - -0.1137851E+00 ( -3.096eV) - -0.1266170E+00 ( -3.445eV) - -0.1345268E+00 ( -3.661eV) - -0.1457267E+00 ( -3.965eV) - -0.1743774E+00 ( -4.745eV) - -0.2294496E+00 ( -6.244eV) - -0.2479884E+00 ( -6.748eV) - -0.2850247E+00 ( -7.756eV) - -0.3039917E+00 ( -8.272eV) - -0.3977191E+00 ( -10.823eV) - - Total PSPW energy : -0.2085091714E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308631E+01 - main loop : 0.114246E+02 - epilogue : 0.360138E-01 - total : 0.145469E+02 - cputime/step: 0.148371E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.940034E-01 0.122082E-02 - dot products : 0.206595E+01 0.268305E-01 - geodesic : 0.206132E+01 0.267704E-01 - ffm_dgemm : 0.403193E+00 0.523627E-02 - fmf_dgemm : 0.161002E+01 0.209094E-01 - m_diagonalize : 0.384877E-01 0.499840E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272622E+00 0.354055E-02 - local pseudopotentials : 0.603914E-03 0.784304E-05 - non-local pseudopotentials : 0.263962E+01 0.342807E-01 - hartree potentials : 0.105114E-01 0.136512E-03 - ion-ion interaction : 0.118216E+01 0.153527E-01 - structure factors : 0.878651E-01 0.114111E-02 - phase factors : 0.631809E-04 0.820531E-06 - masking and packing : 0.389996E+00 0.506488E-02 - queue fft : 0.362239E+01 0.470440E-01 - queue fft (serial) : 0.196180E+01 0.254779E-01 - queue fft (message passing): 0.138509E+01 0.179882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:43 2011 <<< - Line search: - step= 1.00 grad=-1.9D-04 hess= 3.9D-03 energy= -208.509171 mode=bracket - new step= 0.02 predicted energy= -208.512866 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250180 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128623E+03 -0.28271E-05 0.61306E-03 - 20 -0.2085128678E+03 -0.46532E-07 0.17929E-06 - 30 -0.2085128679E+03 -0.15398E-08 0.25613E-08 - 40 -0.2085128679E+03 -0.65793E-09 0.39118E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128679E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431508940E+02 ( 0.50656E+00/electron) - hartree energy : 0.4588371019E+02 ( 0.95591E+00/electron) - exc-corr energy : -0.5249412629E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023225882E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474025084E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437315900E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250781915E+01 ( -0.67725E-01/electron) - V_Coul (planewave) : 0.9176742038E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787246740E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350429062E+00 - - orbital energies: - 0.7092249E+00 ( 19.299eV) - 0.6108276E+00 ( 16.622eV) - 0.5809269E+00 ( 15.808eV) - 0.5667385E+00 ( 15.422eV) - 0.5606954E+00 ( 15.257eV) - 0.5507431E+00 ( 14.987eV) - 0.5473675E+00 ( 14.895eV) - 0.5408382E+00 ( 14.717eV) - 0.5326731E+00 ( 14.495eV) - 0.5176488E+00 ( 14.086eV) - 0.5090836E+00 ( 13.853eV) - 0.4907105E+00 ( 13.353eV) - 0.4704901E+00 ( 12.803eV) - 0.4669611E+00 ( 12.707eV) - 0.4642148E+00 ( 12.632eV) - 0.4334224E+00 ( 11.794eV) - 0.4260201E+00 ( 11.593eV) - 0.4257115E+00 ( 11.584eV) - 0.4042994E+00 ( 11.002eV) - 0.3908623E+00 ( 10.636eV) - 0.3617714E+00 ( 9.844eV) - 0.3549881E+00 ( 9.660eV) - 0.3351524E+00 ( 9.120eV) - 0.3298093E+00 ( 8.975eV) - 0.3203727E+00 ( 8.718eV) - 0.3191893E+00 ( 8.686eV) - 0.3146652E+00 ( 8.563eV) - 0.3007090E+00 ( 8.183eV) - 0.2760562E+00 ( 7.512eV) - 0.2385294E+00 ( 6.491eV) - 0.2082495E+00 ( 5.667eV) - 0.2029058E+00 ( 5.521eV) - 0.1858426E+00 ( 5.057eV) - 0.1851066E+00 ( 5.037eV) - 0.1679005E+00 ( 4.569eV) - 0.1564547E+00 ( 4.257eV) - -0.5419114E-01 ( -1.475eV) - -0.8658532E-01 ( -2.356eV) - -0.1138384E+00 ( -3.098eV) - -0.1263584E+00 ( -3.438eV) - -0.1344929E+00 ( -3.660eV) - -0.1457128E+00 ( -3.965eV) - -0.1743131E+00 ( -4.743eV) - -0.2296649E+00 ( -6.250eV) - -0.2478060E+00 ( -6.743eV) - -0.2851223E+00 ( -7.759eV) - -0.3037940E+00 ( -8.267eV) - -0.3977382E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128679E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307300E+01 - main loop : 0.114839E+02 - epilogue : 0.481288E-01 - total : 0.146051E+02 - cputime/step: 0.151104E+00 ( 76 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.939965E-01 0.123680E-02 - dot products : 0.208643E+01 0.274530E-01 - geodesic : 0.215246E+01 0.283218E-01 - ffm_dgemm : 0.405454E+00 0.533492E-02 - fmf_dgemm : 0.161037E+01 0.211891E-01 - m_diagonalize : 0.390141E-01 0.513343E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.269106E+00 0.354087E-02 - local pseudopotentials : 0.571012E-03 0.751332E-05 - non-local pseudopotentials : 0.257892E+01 0.339332E-01 - hartree potentials : 0.101719E-01 0.133841E-03 - ion-ion interaction : 0.118306E+01 0.155666E-01 - structure factors : 0.868878E-01 0.114326E-02 - phase factors : 0.631809E-04 0.831328E-06 - masking and packing : 0.396666E+00 0.521929E-02 - queue fft : 0.365229E+01 0.480564E-01 - queue fft (serial) : 0.197164E+01 0.259427E-01 - queue fft (message passing): 0.139525E+01 0.183586E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:58 2011 <<< - - -------- - Step 130 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94523052 5.55675085 3.03176018 - 2 Si 14.0000 4.34528649 6.42936805 6.56824066 - 3 Si 14.0000 1.94904313 10.00893487 3.35813201 - 4 Si 14.0000 3.34147388 1.97718403 6.24186883 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18495352 9.28258839 8.70304001 - 7 Mg 12.0000 4.10556349 2.70353050 0.89696083 - 8 O 8.0000 0.10119677 8.32220019 1.61292314 - 9 O 8.0000 5.18932023 3.66391871 7.98707770 - 10 O 8.0000 3.47283339 7.29333138 3.36833105 - 11 O 8.0000 1.81768362 4.69278752 6.23166980 - 12 O 8.0000 0.51035837 5.97570955 9.52404420 - 13 O 8.0000 4.78015863 6.01040935 0.07595664 - 14 O 8.0000 1.25945307 2.17784784 2.36330982 - 15 O 8.0000 4.03106394 9.80827105 7.23669102 - 16 O 8.0000 4.57133627 11.38232815 3.53297322 - 17 O 8.0000 0.71918073 0.60379075 6.06702762 - 18 O 8.0000 0.08317731 7.81398898 5.59379154 - 19 O 8.0000 5.20733969 4.17212991 4.00620930 - 20 H 1.0000 5.52009528 9.37586994 4.83217547 - 21 H 1.0000 -0.22957827 2.61024896 4.76782537 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250180 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128679E+03 -0.29320E-09 0.27197E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128679E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431508971E+02 ( 0.50656E+00/electron) - hartree energy : 0.4588371053E+02 ( 0.95591E+00/electron) - exc-corr energy : -0.5249412637E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023225882E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474025094E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437315911E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250782179E+01 ( -0.67725E-01/electron) - V_Coul (planewave) : 0.9176742105E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787246751E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350429053E+00 - - orbital energies: - 0.7092249E+00 ( 19.299eV) - 0.6108276E+00 ( 16.622eV) - 0.5809270E+00 ( 15.808eV) - 0.5667385E+00 ( 15.422eV) - 0.5606954E+00 ( 15.257eV) - 0.5507431E+00 ( 14.987eV) - 0.5473675E+00 ( 14.895eV) - 0.5408382E+00 ( 14.717eV) - 0.5326731E+00 ( 14.495eV) - 0.5176488E+00 ( 14.086eV) - 0.5090836E+00 ( 13.853eV) - 0.4907105E+00 ( 13.353eV) - 0.4704901E+00 ( 12.803eV) - 0.4669611E+00 ( 12.707eV) - 0.4642148E+00 ( 12.632eV) - 0.4334224E+00 ( 11.794eV) - 0.4260201E+00 ( 11.593eV) - 0.4257115E+00 ( 11.584eV) - 0.4042994E+00 ( 11.002eV) - 0.3908623E+00 ( 10.636eV) - 0.3617714E+00 ( 9.844eV) - 0.3549881E+00 ( 9.660eV) - 0.3351525E+00 ( 9.120eV) - 0.3298093E+00 ( 8.975eV) - 0.3203727E+00 ( 8.718eV) - 0.3191893E+00 ( 8.686eV) - 0.3146652E+00 ( 8.563eV) - 0.3007090E+00 ( 8.183eV) - 0.2760562E+00 ( 7.512eV) - 0.2385294E+00 ( 6.491eV) - 0.2082496E+00 ( 5.667eV) - 0.2029058E+00 ( 5.521eV) - 0.1858426E+00 ( 5.057eV) - 0.1851066E+00 ( 5.037eV) - 0.1679005E+00 ( 4.569eV) - 0.1564547E+00 ( 4.257eV) - -0.5419108E-01 ( -1.475eV) - -0.8658533E-01 ( -2.356eV) - -0.1138384E+00 ( -3.098eV) - -0.1263584E+00 ( -3.438eV) - -0.1344929E+00 ( -3.660eV) - -0.1457128E+00 ( -3.965eV) - -0.1743131E+00 ( -4.743eV) - -0.2296649E+00 ( -6.250eV) - -0.2478060E+00 ( -6.743eV) - -0.2851223E+00 ( -7.759eV) - -0.3037939E+00 ( -8.267eV) - -0.3977382E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128679E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00105 -0.00473 0.00031 ) - 2 Si ( 0.00105 0.00473 -0.00031 ) - 3 Si ( 0.00300 0.00485 0.00580 ) - 4 Si ( -0.00300 -0.00485 -0.00580 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00038 0.00074 0.00222 ) - 7 Mg ( 0.00038 -0.00074 -0.00222 ) - 8 O ( -0.00666 0.00656 -0.00620 ) - 9 O ( 0.00666 -0.00656 0.00620 ) - 10 O ( -0.00585 -0.00066 0.00146 ) - 11 O ( 0.00585 0.00066 -0.00146 ) - 12 O ( 0.00243 0.00849 -0.00164 ) - 13 O ( -0.00243 -0.00849 0.00164 ) - 14 O ( 0.00112 0.01733 -0.00341 ) - 15 O ( -0.00112 -0.01733 0.00341 ) - 16 O ( -0.00060 0.00160 0.00070 ) - 17 O ( 0.00060 -0.00160 -0.00070 ) - 18 O ( 0.00690 0.00202 0.00061 ) - 19 O ( -0.00690 -0.00202 -0.00061 ) - 20 H ( -0.00040 0.00476 -0.00083 ) - 21 H ( 0.00040 -0.00476 0.00083 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.382407E-01 - |F|/nion = 0.182099E-02 - max|Fatom|= 0.177016E-01 ( 0.910eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00110 0.00194 0.00193 ) - ( 0.00313 0.00000 -0.00126 ) - ( 0.00345 -0.00141 0.00327 ) - =================================================== - |S| = 0.66855E-02 - pressure = 0.722E-03 au - = 0.212E+00 Mbar - = 0.212E+02 GPa - = 0.210E+06 atm - - - dE/da = -0.00103 - dE/db = 0.00000 - dE/dc = 0.00283 - dE/dalpha = 0.01564 - dE/dbeta = -0.02330 - dE/dgamma = -0.01904 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224118E+00 - main loop : 0.553339E+01 - epilogue : 0.354350E-01 - total : 0.579295E+01 - cputime/step: 0.138335E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.341420E-01 0.853550E-02 - dot products : 0.322824E+00 0.807059E-01 - geodesic : 0.443192E-01 0.110798E-01 - ffm_dgemm : 0.146999E-01 0.367498E-02 - fmf_dgemm : 0.418723E-01 0.104681E-01 - m_diagonalize : 0.251222E-02 0.628054E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141702E-01 0.354254E-02 - local pseudopotentials : 0.487804E-02 0.121951E-02 - non-local pseudopotentials : 0.504896E+00 0.126224E+00 - hartree potentials : 0.571251E-03 0.142813E-03 - ion-ion interaction : 0.124153E+01 0.310382E+00 - structure factors : 0.316427E-01 0.791067E-02 - phase factors : 0.627041E-04 0.156760E-04 - masking and packing : 0.502861E-01 0.125715E-01 - queue fft : 0.197890E+00 0.494726E-01 - queue fft (serial) : 0.104243E+00 0.260608E-01 - queue fft (message passing): 0.784638E-01 0.196159E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 130 -208.51286789 -4.8D-06 0.19025 0.04602 0.00001 0.00002 7456.6 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988709715907 47.99999999999999 1.1290284092524416E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.343 gamma= 88.786 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254034 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085059300E+03 -0.10214E-04 0.23356E-02 - 20 -0.2085059498E+03 -0.16185E-06 0.59049E-06 - 30 -0.2085059502E+03 -0.66831E-08 0.90464E-08 - 40 -0.2085059502E+03 -0.94670E-09 0.37951E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085059502E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2432432107E+02 ( 0.50676E+00/electron) - hartree energy : 0.4592189767E+02 ( 0.95671E+00/electron) - exc-corr energy : -0.5249249323E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022863669E+03 ( -0.96327E+01/ion) - - kinetic (planewave) : 0.1473847729E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1437914166E+03 ( -0.29957E+01/electron) - V_nl (planewave) : -0.3242343933E+01 ( -0.67549E-01/electron) - V_Coul (planewave) : 0.9184379534E+02 ( 0.19134E+01/electron) - V_xc. (planewave) : -0.6787048658E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349604196E+00 - - orbital energies: - 0.7093479E+00 ( 19.302eV) - 0.6115661E+00 ( 16.642eV) - 0.5813703E+00 ( 15.820eV) - 0.5671746E+00 ( 15.434eV) - 0.5606107E+00 ( 15.255eV) - 0.5501468E+00 ( 14.970eV) - 0.5476703E+00 ( 14.903eV) - 0.5411334E+00 ( 14.725eV) - 0.5331858E+00 ( 14.509eV) - 0.5172406E+00 ( 14.075eV) - 0.5089816E+00 ( 13.850eV) - 0.4908886E+00 ( 13.358eV) - 0.4712365E+00 ( 12.823eV) - 0.4668161E+00 ( 12.703eV) - 0.4641688E+00 ( 12.631eV) - 0.4330850E+00 ( 11.785eV) - 0.4265463E+00 ( 11.607eV) - 0.4257522E+00 ( 11.585eV) - 0.4039693E+00 ( 10.993eV) - 0.3906159E+00 ( 10.629eV) - 0.3619184E+00 ( 9.848eV) - 0.3548497E+00 ( 9.656eV) - 0.3354405E+00 ( 9.128eV) - 0.3294202E+00 ( 8.964eV) - 0.3204278E+00 ( 8.719eV) - 0.3194364E+00 ( 8.692eV) - 0.3149014E+00 ( 8.569eV) - 0.3011578E+00 ( 8.195eV) - 0.2762720E+00 ( 7.518eV) - 0.2382181E+00 ( 6.482eV) - 0.2089047E+00 ( 5.685eV) - 0.2030078E+00 ( 5.524eV) - 0.1860410E+00 ( 5.062eV) - 0.1853316E+00 ( 5.043eV) - 0.1681642E+00 ( 4.576eV) - 0.1563443E+00 ( 4.254eV) - -0.5372409E-01 ( -1.462eV) - -0.8695952E-01 ( -2.366eV) - -0.1133642E+00 ( -3.085eV) - -0.1269273E+00 ( -3.454eV) - -0.1342097E+00 ( -3.652eV) - -0.1458408E+00 ( -3.969eV) - -0.1743065E+00 ( -4.743eV) - -0.2293647E+00 ( -6.241eV) - -0.2478671E+00 ( -6.745eV) - -0.2847988E+00 ( -7.750eV) - -0.3042402E+00 ( -8.279eV) - -0.3975794E+00 ( -10.819eV) - - Total PSPW energy : -0.2085059502E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309134E+01 - main loop : 0.132506E+02 - epilogue : 0.433459E-01 - total : 0.163853E+02 - cputime/step: 0.148883E+00 ( 89 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.107513E+00 0.120801E-02 - dot products : 0.243561E+01 0.273664E-01 - geodesic : 0.249673E+01 0.280532E-01 - ffm_dgemm : 0.479190E+00 0.538416E-02 - fmf_dgemm : 0.195201E+01 0.219327E-01 - m_diagonalize : 0.461783E-01 0.518858E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.314813E+00 0.353723E-02 - local pseudopotentials : 0.629902E-03 0.707755E-05 - non-local pseudopotentials : 0.312069E+01 0.350639E-01 - hartree potentials : 0.123417E-01 0.138671E-03 - ion-ion interaction : 0.118218E+01 0.132829E-01 - structure factors : 0.947201E-01 0.106427E-02 - phase factors : 0.660419E-04 0.742044E-06 - masking and packing : 0.455120E+00 0.511371E-02 - queue fft : 0.421840E+01 0.473978E-01 - queue fft (serial) : 0.230104E+01 0.258544E-01 - queue fft (message passing): 0.159849E+01 0.179606E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:20 2011 <<< - Line search: - step= 1.00 grad=-4.7D-04 hess= 7.4D-03 energy= -208.505950 mode=bracket - new step= 0.03 predicted energy= -208.512875 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.915 beta= 98.323 gamma= 88.744 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250302 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085111603E+03 -0.10942E-04 0.21895E-02 - 20 -0.2085111813E+03 -0.17257E-06 0.62777E-06 - 30 -0.2085111817E+03 -0.67695E-08 0.95044E-08 - 40 -0.2085111817E+03 -0.92470E-09 0.41106E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085111817E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2431526952E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588321740E+02 ( 0.95590E+00/electron) - exc-corr energy : -0.5249373131E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023214515E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1473966380E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437291456E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3246708602E+01 ( -0.67640E-01/electron) - V_Coul (planewave) : 0.9176643479E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787194901E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350351144E+00 - - orbital energies: - 0.7092447E+00 ( 19.300eV) - 0.6108256E+00 ( 16.622eV) - 0.5810079E+00 ( 15.810eV) - 0.5667679E+00 ( 15.423eV) - 0.5606941E+00 ( 15.257eV) - 0.5507256E+00 ( 14.986eV) - 0.5473277E+00 ( 14.894eV) - 0.5408313E+00 ( 14.717eV) - 0.5327042E+00 ( 14.496eV) - 0.5176383E+00 ( 14.086eV) - 0.5091280E+00 ( 13.854eV) - 0.4907335E+00 ( 13.354eV) - 0.4705257E+00 ( 12.804eV) - 0.4670264E+00 ( 12.709eV) - 0.4641731E+00 ( 12.631eV) - 0.4334001E+00 ( 11.794eV) - 0.4260172E+00 ( 11.593eV) - 0.4257492E+00 ( 11.585eV) - 0.4042601E+00 ( 11.001eV) - 0.3909164E+00 ( 10.637eV) - 0.3617840E+00 ( 9.845eV) - 0.3549891E+00 ( 9.660eV) - 0.3351632E+00 ( 9.120eV) - 0.3297650E+00 ( 8.973eV) - 0.3203767E+00 ( 8.718eV) - 0.3191832E+00 ( 8.685eV) - 0.3146916E+00 ( 8.563eV) - 0.3007236E+00 ( 8.183eV) - 0.2760549E+00 ( 7.512eV) - 0.2384969E+00 ( 6.490eV) - 0.2082691E+00 ( 5.667eV) - 0.2029101E+00 ( 5.522eV) - 0.1859103E+00 ( 5.059eV) - 0.1851046E+00 ( 5.037eV) - 0.1679130E+00 ( 4.569eV) - 0.1564256E+00 ( 4.257eV) - -0.5421323E-01 ( -1.475eV) - -0.8663796E-01 ( -2.358eV) - -0.1138274E+00 ( -3.097eV) - -0.1264068E+00 ( -3.440eV) - -0.1344862E+00 ( -3.660eV) - -0.1457507E+00 ( -3.966eV) - -0.1743120E+00 ( -4.743eV) - -0.2296652E+00 ( -6.250eV) - -0.2478328E+00 ( -6.744eV) - -0.2851087E+00 ( -7.758eV) - -0.3038388E+00 ( -8.268eV) - -0.3977432E+00 ( -10.823eV) - - Total PSPW energy : -0.2085111817E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306815E+01 - main loop : 0.132187E+02 - epilogue : 0.365710E-01 - total : 0.163234E+02 - cputime/step: 0.145260E+00 ( 91 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.109810E+00 0.120670E-02 - dot products : 0.248426E+01 0.272995E-01 - geodesic : 0.244027E+01 0.268162E-01 - ffm_dgemm : 0.470377E+00 0.516898E-02 - fmf_dgemm : 0.186275E+01 0.204698E-01 - m_diagonalize : 0.464733E-01 0.510695E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.321689E+00 0.353504E-02 - local pseudopotentials : 0.628948E-03 0.691152E-05 - non-local pseudopotentials : 0.308219E+01 0.338703E-01 - hartree potentials : 0.123913E-01 0.136168E-03 - ion-ion interaction : 0.118327E+01 0.130030E-01 - structure factors : 0.948238E-01 0.104202E-02 - phase factors : 0.550747E-04 0.605216E-06 - masking and packing : 0.455261E+00 0.500287E-02 - queue fft : 0.424203E+01 0.466157E-01 - queue fft (serial) : 0.231461E+01 0.254353E-01 - queue fft (message passing): 0.159676E+01 0.175468E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250210 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128716E+03 -0.36237E-07 0.28276E-05 - 20 -0.2085128717E+03 -0.53713E-09 0.19834E-08 - 30 -0.2085128717E+03 -0.37178E-09 0.16184E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128717E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431517358E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588408326E+02 ( 0.95592E+00/electron) - exc-corr energy : -0.5249412495E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023223042E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474025258E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437322556E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250796036E+01 ( -0.67725E-01/electron) - V_Coul (planewave) : 0.9176816653E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787246716E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350423547E+00 - - orbital energies: - 0.7092236E+00 ( 19.299eV) - 0.6108346E+00 ( 16.622eV) - 0.5809297E+00 ( 15.808eV) - 0.5667418E+00 ( 15.422eV) - 0.5606947E+00 ( 15.257eV) - 0.5507391E+00 ( 14.986eV) - 0.5473697E+00 ( 14.895eV) - 0.5408396E+00 ( 14.717eV) - 0.5326786E+00 ( 14.495eV) - 0.5176448E+00 ( 14.086eV) - 0.5090827E+00 ( 13.853eV) - 0.4907121E+00 ( 13.353eV) - 0.4704954E+00 ( 12.803eV) - 0.4669597E+00 ( 12.707eV) - 0.4642136E+00 ( 12.632eV) - 0.4334204E+00 ( 11.794eV) - 0.4260233E+00 ( 11.593eV) - 0.4257114E+00 ( 11.584eV) - 0.4042968E+00 ( 11.002eV) - 0.3908603E+00 ( 10.636eV) - 0.3617732E+00 ( 9.844eV) - 0.3549867E+00 ( 9.660eV) - 0.3351549E+00 ( 9.120eV) - 0.3298062E+00 ( 8.975eV) - 0.3203744E+00 ( 8.718eV) - 0.3191904E+00 ( 8.686eV) - 0.3146668E+00 ( 8.563eV) - 0.3007122E+00 ( 8.183eV) - 0.2760582E+00 ( 7.512eV) - 0.2385266E+00 ( 6.491eV) - 0.2082543E+00 ( 5.667eV) - 0.2029066E+00 ( 5.521eV) - 0.1858441E+00 ( 5.057eV) - 0.1851087E+00 ( 5.037eV) - 0.1679030E+00 ( 4.569eV) - 0.1564538E+00 ( 4.257eV) - -0.5418628E-01 ( -1.474eV) - -0.8658791E-01 ( -2.356eV) - -0.1138340E+00 ( -3.098eV) - -0.1263624E+00 ( -3.439eV) - -0.1344901E+00 ( -3.660eV) - -0.1457131E+00 ( -3.965eV) - -0.1743123E+00 ( -4.743eV) - -0.2296617E+00 ( -6.249eV) - -0.2478058E+00 ( -6.743eV) - -0.2851189E+00 ( -7.759eV) - -0.3037966E+00 ( -8.267eV) - -0.3977361E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128717E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307685E+01 - main loop : 0.739732E+01 - epilogue : 0.390310E-01 - total : 0.105132E+02 - cputime/step: 0.150966E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.629408E-01 0.128451E-02 - dot products : 0.122416E+01 0.249829E-01 - geodesic : 0.125033E+01 0.255170E-01 - ffm_dgemm : 0.269680E+00 0.550366E-02 - fmf_dgemm : 0.104913E+01 0.214107E-01 - m_diagonalize : 0.261748E-01 0.534179E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173819E+00 0.354733E-02 - local pseudopotentials : 0.602007E-03 0.122859E-04 - non-local pseudopotentials : 0.157586E+01 0.321603E-01 - hartree potentials : 0.617218E-02 0.125963E-03 - ion-ion interaction : 0.886949E+00 0.181010E-01 - structure factors : 0.592279E-01 0.120873E-02 - phase factors : 0.550747E-04 0.112397E-05 - masking and packing : 0.284384E+00 0.580375E-02 - queue fft : 0.243651E+01 0.497248E-01 - queue fft (serial) : 0.129331E+01 0.263940E-01 - queue fft (message passing): 0.955756E+00 0.195052E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:47 2011 <<< -warning: line search wanted E= -208.512875 found E= -208.511182 Backtracked to alpha= 0.01 - - -------- - Step 131 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94519052 5.55671872 3.03171679 - 2 Si 14.0000 4.34530674 6.42938364 6.56827795 - 3 Si 14.0000 1.94899798 10.00893174 3.35819197 - 4 Si 14.0000 3.34149928 1.97717061 6.24180277 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18496525 9.28265299 8.70310020 - 7 Mg 12.0000 4.10553201 2.70344936 0.89689455 - 8 O 8.0000 0.10122955 8.32217877 1.61291752 - 9 O 8.0000 5.18926771 3.66392358 7.98707723 - 10 O 8.0000 3.47277114 7.29331233 3.36840803 - 11 O 8.0000 1.81772612 4.69279003 6.23158672 - 12 O 8.0000 0.51036837 5.97571317 9.52399032 - 13 O 8.0000 4.78012889 6.01038918 0.07600443 - 14 O 8.0000 1.25944688 2.17789273 2.36334775 - 15 O 8.0000 4.03105038 9.80820963 7.23664699 - 16 O 8.0000 4.57132405 11.38229676 3.53293925 - 17 O 8.0000 0.71917321 0.60380559 6.06705549 - 18 O 8.0000 0.08321604 7.81400453 5.59380842 - 19 O 8.0000 5.20728122 4.17209782 4.00618633 - 20 H 1.0000 5.52003699 9.37582591 4.83215753 - 21 H 1.0000 -0.22953973 2.61027644 4.76783722 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:47 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250210 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128717E+03 -0.16077E-09 0.15704E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128717E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431517360E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588408333E+02 ( 0.95592E+00/electron) - exc-corr energy : -0.5249412509E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023223042E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474025267E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437322557E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250796718E+01 ( -0.67725E-01/electron) - V_Coul (planewave) : 0.9176816666E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787246734E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350423555E+00 - - orbital energies: - 0.7092237E+00 ( 19.299eV) - 0.6108346E+00 ( 16.622eV) - 0.5809297E+00 ( 15.808eV) - 0.5667418E+00 ( 15.422eV) - 0.5606947E+00 ( 15.257eV) - 0.5507391E+00 ( 14.986eV) - 0.5473697E+00 ( 14.895eV) - 0.5408396E+00 ( 14.717eV) - 0.5326786E+00 ( 14.495eV) - 0.5176448E+00 ( 14.086eV) - 0.5090827E+00 ( 13.853eV) - 0.4907121E+00 ( 13.353eV) - 0.4704954E+00 ( 12.803eV) - 0.4669597E+00 ( 12.707eV) - 0.4642136E+00 ( 12.632eV) - 0.4334204E+00 ( 11.794eV) - 0.4260233E+00 ( 11.593eV) - 0.4257114E+00 ( 11.584eV) - 0.4042968E+00 ( 11.002eV) - 0.3908603E+00 ( 10.636eV) - 0.3617733E+00 ( 9.844eV) - 0.3549867E+00 ( 9.660eV) - 0.3351549E+00 ( 9.120eV) - 0.3298062E+00 ( 8.975eV) - 0.3203744E+00 ( 8.718eV) - 0.3191904E+00 ( 8.686eV) - 0.3146668E+00 ( 8.563eV) - 0.3007122E+00 ( 8.183eV) - 0.2760582E+00 ( 7.512eV) - 0.2385266E+00 ( 6.491eV) - 0.2082543E+00 ( 5.667eV) - 0.2029066E+00 ( 5.521eV) - 0.1858441E+00 ( 5.057eV) - 0.1851087E+00 ( 5.037eV) - 0.1679030E+00 ( 4.569eV) - 0.1564538E+00 ( 4.257eV) - -0.5418625E-01 ( -1.474eV) - -0.8658791E-01 ( -2.356eV) - -0.1138340E+00 ( -3.098eV) - -0.1263624E+00 ( -3.439eV) - -0.1344901E+00 ( -3.660eV) - -0.1457131E+00 ( -3.965eV) - -0.1743123E+00 ( -4.743eV) - -0.2296617E+00 ( -6.249eV) - -0.2478058E+00 ( -6.743eV) - -0.2851189E+00 ( -7.759eV) - -0.3037966E+00 ( -8.267eV) - -0.3977361E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128717E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00105 -0.00474 0.00032 ) - 2 Si ( 0.00105 0.00474 -0.00032 ) - 3 Si ( 0.00300 0.00483 0.00580 ) - 4 Si ( -0.00300 -0.00483 -0.00580 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00037 0.00073 0.00222 ) - 7 Mg ( 0.00037 -0.00073 -0.00222 ) - 8 O ( -0.00668 0.00658 -0.00621 ) - 9 O ( 0.00668 -0.00658 0.00621 ) - 10 O ( -0.00584 -0.00065 0.00143 ) - 11 O ( 0.00584 0.00065 -0.00143 ) - 12 O ( 0.00243 0.00851 -0.00162 ) - 13 O ( -0.00243 -0.00851 0.00162 ) - 14 O ( 0.00112 0.01732 -0.00343 ) - 15 O ( -0.00112 -0.01732 0.00343 ) - 16 O ( -0.00060 0.00159 0.00070 ) - 17 O ( 0.00060 -0.00159 -0.00070 ) - 18 O ( 0.00688 0.00202 0.00059 ) - 19 O ( -0.00688 -0.00202 -0.00059 ) - 20 H ( -0.00039 0.00476 -0.00082 ) - 21 H ( 0.00039 -0.00476 0.00082 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.382308E-01 - |F|/nion = 0.182051E-02 - max|Fatom|= 0.176937E-01 ( 0.910eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00110 0.00194 0.00194 ) - ( 0.00313 -0.00001 -0.00127 ) - ( 0.00346 -0.00141 0.00327 ) - =================================================== - |S| = 0.66906E-02 - pressure = 0.723E-03 au - = 0.213E+00 Mbar - = 0.213E+02 GPa - = 0.210E+06 atm - - - dE/da = -0.00103 - dE/db = -0.00001 - dE/dc = 0.00283 - dE/dalpha = 0.01565 - dE/dbeta = -0.02337 - dE/dgamma = -0.01900 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223144E+00 - main loop : 0.555117E+01 - epilogue : 0.364859E-01 - total : 0.581080E+01 - cputime/step: 0.138779E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.331984E-01 0.829959E-02 - dot products : 0.334240E+00 0.835601E-01 - geodesic : 0.429246E-01 0.107312E-01 - ffm_dgemm : 0.134172E-01 0.335431E-02 - fmf_dgemm : 0.395885E-01 0.989711E-02 - m_diagonalize : 0.231695E-02 0.579238E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142071E-01 0.355178E-02 - local pseudopotentials : 0.469565E-02 0.117391E-02 - non-local pseudopotentials : 0.543401E+00 0.135850E+00 - hartree potentials : 0.648737E-03 0.162184E-03 - ion-ion interaction : 0.124096E+01 0.310240E+00 - structure factors : 0.318131E-01 0.795329E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.454590E-01 0.113648E-01 - queue fft : 0.186422E+00 0.466056E-01 - queue fft (serial) : 0.102027E+00 0.255067E-01 - queue fft (message passing): 0.696845E-01 0.174211E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 131 -208.51287165 -3.8D-06 0.19010 0.04601 0.00000 0.00001 7505.6 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988710100403 48.00000000000000 1.1289899596533814E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.899 beta= 98.344 gamma= 88.786 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253774 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085060423E+03 -0.18785E-04 0.39696E-02 - 20 -0.2085060778E+03 -0.28606E-06 0.96192E-06 - 30 -0.2085060785E+03 -0.12107E-07 0.15541E-07 - 40 -0.2085060786E+03 -0.11405E-08 0.58415E-09 - 50 -0.2085060786E+03 -0.83520E-09 0.45601E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085060786E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433066104E+02 ( 0.50689E+00/electron) - hartree energy : 0.4594070977E+02 ( 0.95710E+00/electron) - exc-corr energy : -0.5249206207E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022740079E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473849775E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438207121E+03 ( -0.29963E+01/electron) - V_nl (planewave) : -0.3244983807E+01 ( -0.67604E-01/electron) - V_Coul (planewave) : 0.9188141954E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787004011E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349176324E+00 - - orbital energies: - 0.7094912E+00 ( 19.306eV) - 0.6119459E+00 ( 16.652eV) - 0.5816880E+00 ( 15.829eV) - 0.5675071E+00 ( 15.443eV) - 0.5606987E+00 ( 15.258eV) - 0.5500246E+00 ( 14.967eV) - 0.5477529E+00 ( 14.905eV) - 0.5409444E+00 ( 14.720eV) - 0.5334121E+00 ( 14.515eV) - 0.5172544E+00 ( 14.075eV) - 0.5090453E+00 ( 13.852eV) - 0.4908948E+00 ( 13.358eV) - 0.4714922E+00 ( 12.830eV) - 0.4668967E+00 ( 12.705eV) - 0.4640276E+00 ( 12.627eV) - 0.4330885E+00 ( 11.785eV) - 0.4268428E+00 ( 11.615eV) - 0.4258561E+00 ( 11.588eV) - 0.4037582E+00 ( 10.987eV) - 0.3903323E+00 ( 10.622eV) - 0.3619862E+00 ( 9.850eV) - 0.3548605E+00 ( 9.656eV) - 0.3355013E+00 ( 9.130eV) - 0.3292556E+00 ( 8.960eV) - 0.3205156E+00 ( 8.722eV) - 0.3195185E+00 ( 8.695eV) - 0.3147966E+00 ( 8.566eV) - 0.3012856E+00 ( 8.198eV) - 0.2765671E+00 ( 7.526eV) - 0.2381758E+00 ( 6.481eV) - 0.2091067E+00 ( 5.690eV) - 0.2030815E+00 ( 5.526eV) - 0.1862547E+00 ( 5.068eV) - 0.1853884E+00 ( 5.045eV) - 0.1682412E+00 ( 4.578eV) - 0.1562425E+00 ( 4.252eV) - -0.5354750E-01 ( -1.457eV) - -0.8711183E-01 ( -2.370eV) - -0.1129226E+00 ( -3.073eV) - -0.1271764E+00 ( -3.461eV) - -0.1338870E+00 ( -3.643eV) - -0.1459902E+00 ( -3.973eV) - -0.1741622E+00 ( -4.739eV) - -0.2293017E+00 ( -6.240eV) - -0.2477085E+00 ( -6.741eV) - -0.2846567E+00 ( -7.746eV) - -0.3044693E+00 ( -8.285eV) - -0.3974669E+00 ( -10.816eV) - - Total PSPW energy : -0.2085060786E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308786E+01 - main loop : 0.144034E+02 - epilogue : 0.369072E-01 - total : 0.175281E+02 - cputime/step: 0.150035E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117198E+00 0.122081E-02 - dot products : 0.261183E+01 0.272065E-01 - geodesic : 0.261613E+01 0.272514E-01 - ffm_dgemm : 0.501502E+00 0.522397E-02 - fmf_dgemm : 0.205346E+01 0.213902E-01 - m_diagonalize : 0.482855E-01 0.502974E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340029E+00 0.354197E-02 - local pseudopotentials : 0.536919E-03 0.559290E-05 - non-local pseudopotentials : 0.340425E+01 0.354609E-01 - hartree potentials : 0.129592E-01 0.134992E-03 - ion-ion interaction : 0.147752E+01 0.153908E-01 - structure factors : 0.110181E+00 0.114772E-02 - phase factors : 0.667572E-04 0.695388E-06 - masking and packing : 0.486468E+00 0.506738E-02 - queue fft : 0.453938E+01 0.472852E-01 - queue fft (serial) : 0.247657E+01 0.257976E-01 - queue fft (message passing): 0.171698E+01 0.178852E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:10 2011 <<< - Line search: - step= 1.00 grad=-6.8D-04 hess= 7.5D-03 energy= -208.506079 mode=bracket - new step= 0.05 predicted energy= -208.512887 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.915 beta= 98.324 gamma= 88.745 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250373 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085111654E+03 -0.19351E-04 0.36153E-02 - 20 -0.2085112019E+03 -0.29264E-06 0.99069E-06 - 30 -0.2085112025E+03 -0.11704E-07 0.15593E-07 - 40 -0.2085112026E+03 -0.11390E-08 0.61150E-09 - 50 -0.2085112026E+03 -0.96561E-09 0.47914E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085112026E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2431574633E+02 ( 0.50658E+00/electron) - hartree energy : 0.4588502209E+02 ( 0.95594E+00/electron) - exc-corr energy : -0.5249371062E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023201477E+03 ( -0.96343E+01/ion) - - kinetic (planewave) : 0.1473967512E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437321361E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3246981535E+01 ( -0.67645E-01/electron) - V_Coul (planewave) : 0.9177004418E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6787193147E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350320062E+00 - - orbital energies: - 0.7092520E+00 ( 19.300eV) - 0.6108610E+00 ( 16.623eV) - 0.5810294E+00 ( 15.811eV) - 0.5667912E+00 ( 15.423eV) - 0.5606922E+00 ( 15.257eV) - 0.5507106E+00 ( 14.986eV) - 0.5473372E+00 ( 14.894eV) - 0.5408282E+00 ( 14.717eV) - 0.5327278E+00 ( 14.496eV) - 0.5176286E+00 ( 14.086eV) - 0.5091281E+00 ( 13.854eV) - 0.4907380E+00 ( 13.354eV) - 0.4705512E+00 ( 12.804eV) - 0.4670265E+00 ( 12.709eV) - 0.4641632E+00 ( 12.631eV) - 0.4333945E+00 ( 11.793eV) - 0.4260385E+00 ( 11.593eV) - 0.4257537E+00 ( 11.585eV) - 0.4042433E+00 ( 11.000eV) - 0.3908966E+00 ( 10.637eV) - 0.3617923E+00 ( 9.845eV) - 0.3549845E+00 ( 9.660eV) - 0.3351731E+00 ( 9.121eV) - 0.3297490E+00 ( 8.973eV) - 0.3203841E+00 ( 8.718eV) - 0.3191899E+00 ( 8.686eV) - 0.3146902E+00 ( 8.563eV) - 0.3007379E+00 ( 8.184eV) - 0.2760734E+00 ( 7.512eV) - 0.2384877E+00 ( 6.490eV) - 0.2082905E+00 ( 5.668eV) - 0.2029141E+00 ( 5.522eV) - 0.1859232E+00 ( 5.059eV) - 0.1851131E+00 ( 5.037eV) - 0.1679219E+00 ( 4.569eV) - 0.1564172E+00 ( 4.256eV) - -0.5419363E-01 ( -1.475eV) - -0.8665228E-01 ( -2.358eV) - -0.1137970E+00 ( -3.097eV) - -0.1264293E+00 ( -3.440eV) - -0.1344644E+00 ( -3.659eV) - -0.1457575E+00 ( -3.966eV) - -0.1743035E+00 ( -4.743eV) - -0.2296540E+00 ( -6.249eV) - -0.2478255E+00 ( -6.744eV) - -0.2850936E+00 ( -7.758eV) - -0.3038570E+00 ( -8.268eV) - -0.3977332E+00 ( -10.823eV) - - Total PSPW energy : -0.2085112026E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307536E+01 - main loop : 0.142356E+02 - epilogue : 0.394020E-01 - total : 0.173504E+02 - cputime/step: 0.149848E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115198E+00 0.121261E-02 - dot products : 0.268563E+01 0.282698E-01 - geodesic : 0.268632E+01 0.282771E-01 - ffm_dgemm : 0.500032E+00 0.526350E-02 - fmf_dgemm : 0.195201E+01 0.205475E-01 - m_diagonalize : 0.486166E-01 0.511754E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335942E+00 0.353623E-02 - local pseudopotentials : 0.586033E-03 0.616877E-05 - non-local pseudopotentials : 0.326447E+01 0.343629E-01 - hartree potentials : 0.129154E-01 0.135951E-03 - ion-ion interaction : 0.147857E+01 0.155639E-01 - structure factors : 0.109422E+00 0.115181E-02 - phase factors : 0.548363E-04 0.577224E-06 - masking and packing : 0.475128E+00 0.500134E-02 - queue fft : 0.442431E+01 0.465717E-01 - queue fft (serial) : 0.241963E+01 0.254698E-01 - queue fft (message passing): 0.166389E+01 0.175146E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250251 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085111777E+03 -0.21876E-07 0.46512E-05 - 20 -0.2085111777E+03 -0.38406E-09 0.10933E-08 - 30 -0.2085111777E+03 -0.26780E-09 0.11981E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085111777E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2431523215E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588285990E+02 ( 0.95589E+00/electron) - exc-corr energy : -0.5249372653E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023217655E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1473965766E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437284621E+03 ( -0.29943E+01/electron) - V_nl (planewave) : -0.3246660118E+01 ( -0.67639E-01/electron) - V_Coul (planewave) : 0.9176571980E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787194205E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350352993E+00 - - orbital energies: - 0.7092462E+00 ( 19.300eV) - 0.6108186E+00 ( 16.621eV) - 0.5810070E+00 ( 15.810eV) - 0.5667663E+00 ( 15.423eV) - 0.5606951E+00 ( 15.257eV) - 0.5507306E+00 ( 14.986eV) - 0.5473255E+00 ( 14.894eV) - 0.5408274E+00 ( 14.717eV) - 0.5326985E+00 ( 14.496eV) - 0.5176449E+00 ( 14.086eV) - 0.5091303E+00 ( 13.854eV) - 0.4907312E+00 ( 13.354eV) - 0.4705205E+00 ( 12.804eV) - 0.4670301E+00 ( 12.709eV) - 0.4641736E+00 ( 12.631eV) - 0.4334035E+00 ( 11.794eV) - 0.4260157E+00 ( 11.593eV) - 0.4257506E+00 ( 11.585eV) - 0.4042616E+00 ( 11.001eV) - 0.3909169E+00 ( 10.637eV) - 0.3617826E+00 ( 9.845eV) - 0.3549915E+00 ( 9.660eV) - 0.3351604E+00 ( 9.120eV) - 0.3297681E+00 ( 8.974eV) - 0.3203755E+00 ( 8.718eV) - 0.3191828E+00 ( 8.685eV) - 0.3146884E+00 ( 8.563eV) - 0.3007205E+00 ( 8.183eV) - 0.2760552E+00 ( 7.512eV) - 0.2385008E+00 ( 6.490eV) - 0.2082644E+00 ( 5.667eV) - 0.2029105E+00 ( 5.522eV) - 0.1859110E+00 ( 5.059eV) - 0.1851026E+00 ( 5.037eV) - 0.1679107E+00 ( 4.569eV) - 0.1564263E+00 ( 4.257eV) - -0.5421867E-01 ( -1.475eV) - -0.8663523E-01 ( -2.357eV) - -0.1138295E+00 ( -3.097eV) - -0.1264032E+00 ( -3.440eV) - -0.1344867E+00 ( -3.660eV) - -0.1457515E+00 ( -3.966eV) - -0.1743111E+00 ( -4.743eV) - -0.2296689E+00 ( -6.250eV) - -0.2478311E+00 ( -6.744eV) - -0.2851117E+00 ( -7.758eV) - -0.3038373E+00 ( -8.268eV) - -0.3977447E+00 ( -10.823eV) - - Total PSPW energy : -0.2085111777E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308749E+01 - main loop : 0.759960E+01 - epilogue : 0.352271E-01 - total : 0.107223E+02 - cputime/step: 0.149012E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.622573E-01 0.122073E-02 - dot products : 0.138575E+01 0.271716E-01 - geodesic : 0.118719E+01 0.232782E-01 - ffm_dgemm : 0.252178E+00 0.494467E-02 - fmf_dgemm : 0.983601E+00 0.192863E-01 - m_diagonalize : 0.251946E-01 0.494013E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180184E+00 0.353301E-02 - local pseudopotentials : 0.627995E-03 0.123136E-04 - non-local pseudopotentials : 0.187929E+01 0.368489E-01 - hartree potentials : 0.706911E-02 0.138610E-03 - ion-ion interaction : 0.886223E+00 0.173769E-01 - structure factors : 0.644944E-01 0.126460E-02 - phase factors : 0.503063E-04 0.986398E-06 - masking and packing : 0.249112E+00 0.488455E-02 - queue fft : 0.232934E+01 0.456734E-01 - queue fft (serial) : 0.128279E+01 0.251528E-01 - queue fft (message passing): 0.860970E+00 0.168818E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.148 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.863 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.322 gamma= 88.742 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250170 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128637E+03 -0.42413E-07 0.35689E-05 - 20 -0.2085128638E+03 -0.64411E-09 0.25198E-08 - 30 -0.2085128638E+03 -0.43708E-09 0.21548E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085128638E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2431500410E+02 ( 0.50656E+00/electron) - hartree energy : 0.4588336593E+02 ( 0.95590E+00/electron) - exc-corr energy : -0.5249413083E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023228425E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1474024724E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437310387E+03 ( -0.29944E+01/electron) - V_nl (planewave) : -0.3250690118E+01 ( -0.67723E-01/electron) - V_Coul (planewave) : 0.9176673186E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787247138E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350434447E+00 - - orbital energies: - 0.7092216E+00 ( 19.299eV) - 0.6108205E+00 ( 16.621eV) - 0.5809223E+00 ( 15.808eV) - 0.5667334E+00 ( 15.422eV) - 0.5606957E+00 ( 15.257eV) - 0.5507459E+00 ( 14.987eV) - 0.5473659E+00 ( 14.895eV) - 0.5408392E+00 ( 14.717eV) - 0.5326689E+00 ( 14.495eV) - 0.5176503E+00 ( 14.086eV) - 0.5090835E+00 ( 13.853eV) - 0.4907099E+00 ( 13.353eV) - 0.4704851E+00 ( 12.803eV) - 0.4669608E+00 ( 12.707eV) - 0.4642171E+00 ( 12.632eV) - 0.4334235E+00 ( 11.794eV) - 0.4260158E+00 ( 11.593eV) - 0.4257104E+00 ( 11.584eV) - 0.4043029E+00 ( 11.002eV) - 0.3908670E+00 ( 10.636eV) - 0.3617700E+00 ( 9.844eV) - 0.3549891E+00 ( 9.660eV) - 0.3351507E+00 ( 9.120eV) - 0.3298126E+00 ( 8.975eV) - 0.3203715E+00 ( 8.718eV) - 0.3191880E+00 ( 8.686eV) - 0.3146661E+00 ( 8.563eV) - 0.3007064E+00 ( 8.183eV) - 0.2760521E+00 ( 7.512eV) - 0.2385310E+00 ( 6.491eV) - 0.2082456E+00 ( 5.667eV) - 0.2029054E+00 ( 5.521eV) - 0.1858401E+00 ( 5.057eV) - 0.1851051E+00 ( 5.037eV) - 0.1678993E+00 ( 4.569eV) - 0.1564570E+00 ( 4.257eV) - -0.5419439E-01 ( -1.475eV) - -0.8658223E-01 ( -2.356eV) - -0.1138448E+00 ( -3.098eV) - -0.1263537E+00 ( -3.438eV) - -0.1344975E+00 ( -3.660eV) - -0.1457111E+00 ( -3.965eV) - -0.1743149E+00 ( -4.743eV) - -0.2296667E+00 ( -6.250eV) - -0.2478076E+00 ( -6.743eV) - -0.2851250E+00 ( -7.759eV) - -0.3037898E+00 ( -8.267eV) - -0.3977399E+00 ( -10.823eV) - - Total PSPW energy : -0.2085128638E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308693E+01 - main loop : 0.755364E+01 - epilogue : 0.362420E-01 - total : 0.106768E+02 - cputime/step: 0.154156E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.608099E-01 0.124102E-02 - dot products : 0.135855E+01 0.277256E-01 - geodesic : 0.133067E+01 0.271565E-01 - ffm_dgemm : 0.256851E+00 0.524186E-02 - fmf_dgemm : 0.102281E+01 0.208736E-01 - m_diagonalize : 0.255888E-01 0.522219E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173629E+00 0.354345E-02 - local pseudopotentials : 0.612020E-03 0.124902E-04 - non-local pseudopotentials : 0.175228E+01 0.357607E-01 - hartree potentials : 0.675511E-02 0.137859E-03 - ion-ion interaction : 0.886344E+00 0.180887E-01 - structure factors : 0.619445E-01 0.126417E-02 - phase factors : 0.548363E-04 0.111911E-05 - masking and packing : 0.249782E+00 0.509759E-02 - queue fft : 0.231384E+01 0.472211E-01 - queue fft (serial) : 0.125773E+01 0.256680E-01 - queue fft (message passing): 0.873978E+00 0.178363E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996073410436 48.00000000000001 3.9265895644291504E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250251 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085111791E+03 -0.30241E-07 0.24734E-05 - 20 -0.2085111792E+03 -0.33843E-09 0.15315E-08 - 30 -0.2085111792E+03 -0.22314E-09 0.10111E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085111792E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2431520890E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588273802E+02 ( 0.95589E+00/electron) - exc-corr energy : -0.5249372209E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023218636E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1473965374E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437282187E+03 ( -0.29943E+01/electron) - V_nl (planewave) : -0.3246650208E+01 ( -0.67639E-01/electron) - V_Coul (planewave) : 0.9176547604E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787193562E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350354131E+00 - - orbital energies: - 0.7092459E+00 ( 19.300eV) - 0.6108128E+00 ( 16.621eV) - 0.5810073E+00 ( 15.810eV) - 0.5667631E+00 ( 15.423eV) - 0.5606981E+00 ( 15.257eV) - 0.5507321E+00 ( 14.986eV) - 0.5473252E+00 ( 14.894eV) - 0.5408231E+00 ( 14.717eV) - 0.5327025E+00 ( 14.496eV) - 0.5176448E+00 ( 14.086eV) - 0.5091334E+00 ( 13.854eV) - 0.4907303E+00 ( 13.354eV) - 0.4705168E+00 ( 12.804eV) - 0.4670327E+00 ( 12.709eV) - 0.4641698E+00 ( 12.631eV) - 0.4334046E+00 ( 11.794eV) - 0.4260119E+00 ( 11.592eV) - 0.4257489E+00 ( 11.585eV) - 0.4042614E+00 ( 11.001eV) - 0.3909199E+00 ( 10.638eV) - 0.3617850E+00 ( 9.845eV) - 0.3549945E+00 ( 9.660eV) - 0.3351608E+00 ( 9.120eV) - 0.3297672E+00 ( 8.973eV) - 0.3203779E+00 ( 8.718eV) - 0.3191846E+00 ( 8.686eV) - 0.3146895E+00 ( 8.563eV) - 0.3007188E+00 ( 8.183eV) - 0.2760530E+00 ( 7.512eV) - 0.2384976E+00 ( 6.490eV) - 0.2082626E+00 ( 5.667eV) - 0.2029093E+00 ( 5.521eV) - 0.1859075E+00 ( 5.059eV) - 0.1850983E+00 ( 5.037eV) - 0.1679122E+00 ( 4.569eV) - 0.1564310E+00 ( 4.257eV) - -0.5421079E-01 ( -1.475eV) - -0.8663768E-01 ( -2.358eV) - -0.1138313E+00 ( -3.098eV) - -0.1264038E+00 ( -3.440eV) - -0.1344896E+00 ( -3.660eV) - -0.1457537E+00 ( -3.966eV) - -0.1743070E+00 ( -4.743eV) - -0.2296677E+00 ( -6.250eV) - -0.2478369E+00 ( -6.744eV) - -0.2851124E+00 ( -7.758eV) - -0.3038336E+00 ( -8.268eV) - -0.3977455E+00 ( -10.823eV) - - Total PSPW energy : -0.2085111792E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309539E+01 - main loop : 0.724642E+01 - epilogue : 0.350790E-01 - total : 0.103769E+02 - cputime/step: 0.150967E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.601521E-01 0.125317E-02 - dot products : 0.125994E+01 0.262487E-01 - geodesic : 0.119980E+01 0.249958E-01 - ffm_dgemm : 0.258534E+00 0.538612E-02 - fmf_dgemm : 0.100005E+01 0.208344E-01 - m_diagonalize : 0.253210E-01 0.527521E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.169893E+00 0.353943E-02 - local pseudopotentials : 0.613928E-03 0.127902E-04 - non-local pseudopotentials : 0.164062E+01 0.341797E-01 - hartree potentials : 0.650454E-02 0.135511E-03 - ion-ion interaction : 0.886374E+00 0.184661E-01 - structure factors : 0.606678E-01 0.126391E-02 - phase factors : 0.541210E-04 0.112752E-05 - masking and packing : 0.252625E+00 0.526302E-02 - queue fft : 0.226070E+01 0.470979E-01 - queue fft (serial) : 0.123265E+01 0.256802E-01 - queue fft (message passing): 0.856368E+00 0.178410E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:00 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250251 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085111821E+03 -0.70013E-09 0.14689E-06 - 20 -0.2085111821E+03 -0.44827E-09 0.25004E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085111821E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2431518849E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588252046E+02 ( 0.95589E+00/electron) - exc-corr energy : -0.5249371237E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023220597E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1473964421E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437277826E+03 ( -0.29943E+01/electron) - V_nl (planewave) : -0.3246589983E+01 ( -0.67637E-01/electron) - V_Coul (planewave) : 0.9176504092E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787192198E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350354450E+00 - - orbital energies: - 0.7092435E+00 ( 19.300eV) - 0.6108016E+00 ( 16.621eV) - 0.5810067E+00 ( 15.810eV) - 0.5667572E+00 ( 15.422eV) - 0.5607043E+00 ( 15.258eV) - 0.5507353E+00 ( 14.986eV) - 0.5473249E+00 ( 14.894eV) - 0.5408156E+00 ( 14.716eV) - 0.5327103E+00 ( 14.496eV) - 0.5176444E+00 ( 14.086eV) - 0.5091400E+00 ( 13.855eV) - 0.4907286E+00 ( 13.354eV) - 0.4705095E+00 ( 12.803eV) - 0.4670376E+00 ( 12.709eV) - 0.4641634E+00 ( 12.631eV) - 0.4334072E+00 ( 11.794eV) - 0.4260043E+00 ( 11.592eV) - 0.4257455E+00 ( 11.585eV) - 0.4042618E+00 ( 11.001eV) - 0.3909265E+00 ( 10.638eV) - 0.3617898E+00 ( 9.845eV) - 0.3550003E+00 ( 9.660eV) - 0.3351614E+00 ( 9.120eV) - 0.3297662E+00 ( 8.973eV) - 0.3203831E+00 ( 8.718eV) - 0.3191882E+00 ( 8.686eV) - 0.3146921E+00 ( 8.563eV) - 0.3007160E+00 ( 8.183eV) - 0.2760490E+00 ( 7.512eV) - 0.2384924E+00 ( 6.490eV) - 0.2082592E+00 ( 5.667eV) - 0.2029077E+00 ( 5.521eV) - 0.1859009E+00 ( 5.059eV) - 0.1850907E+00 ( 5.037eV) - 0.1679156E+00 ( 4.569eV) - 0.1564399E+00 ( 4.257eV) - -0.5419562E-01 ( -1.475eV) - -0.8664107E-01 ( -2.358eV) - -0.1138355E+00 ( -3.098eV) - -0.1264038E+00 ( -3.440eV) - -0.1344953E+00 ( -3.660eV) - -0.1457570E+00 ( -3.966eV) - -0.1742993E+00 ( -4.743eV) - -0.2296646E+00 ( -6.250eV) - -0.2478476E+00 ( -6.744eV) - -0.2851135E+00 ( -7.758eV) - -0.3038263E+00 ( -8.268eV) - -0.3977469E+00 ( -10.823eV) - - Total PSPW energy : -0.2085111821E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220049E+00 - main loop : 0.433146E+01 - epilogue : 0.391471E-01 - total : 0.459065E+01 - cputime/step: 0.154695E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.354464E-01 0.126594E-02 - dot products : 0.758510E+00 0.270896E-01 - geodesic : 0.662605E+00 0.236644E-01 - ffm_dgemm : 0.134510E+00 0.480391E-02 - fmf_dgemm : 0.522291E+00 0.186532E-01 - m_diagonalize : 0.137558E-01 0.491279E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.989776E-01 0.353491E-02 - local pseudopotentials : 0.546932E-03 0.195333E-04 - non-local pseudopotentials : 0.101217E+01 0.361488E-01 - hartree potentials : 0.373626E-02 0.133438E-03 - ion-ion interaction : 0.591526E+00 0.211259E-01 - structure factors : 0.396888E-01 0.141746E-02 - phase factors : 0.569820E-04 0.203507E-05 - masking and packing : 0.149835E+00 0.535124E-02 - queue fft : 0.130703E+01 0.466795E-01 - queue fft (serial) : 0.711712E+00 0.254183E-01 - queue fft (message passing): 0.493302E+00 0.176179E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:04 2011 <<< -warning: line search wanted E= -208.512887 found E= -208.511203 Giving up search, set alpha= 0.01 - - -------- - Step 132 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94515166 5.55668010 3.03167019 - 2 Si 14.0000 4.34533112 6.42941011 6.56832021 - 3 Si 14.0000 1.94895614 10.00892426 3.35826523 - 4 Si 14.0000 3.34152664 1.97716595 6.24172517 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18498570 9.28271997 8.70317374 - 7 Mg 12.0000 4.10549708 2.70337024 0.89681666 - 8 O 8.0000 0.10126638 8.32215791 1.61291123 - 9 O 8.0000 5.18921640 3.66393230 7.98707917 - 10 O 8.0000 3.47271659 7.29328859 3.36846343 - 11 O 8.0000 1.81776619 4.69280162 6.23152698 - 12 O 8.0000 0.51038290 5.97571506 9.52393748 - 13 O 8.0000 4.78009988 6.01037516 0.07605292 - 14 O 8.0000 1.25944459 2.17794275 2.36339026 - 15 O 8.0000 4.03103820 9.80814747 7.23660014 - 16 O 8.0000 4.57130912 11.38226910 3.53290147 - 17 O 8.0000 0.71917366 0.60382112 6.06708894 - 18 O 8.0000 0.08325395 7.81402373 5.59381834 - 19 O 8.0000 5.20722884 4.17206648 4.00617206 - 20 H 1.0000 5.51997919 9.37579360 4.83213704 - 21 H 1.0000 -0.22949640 2.61029662 4.76785336 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.864 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.013 0.572 -0.053 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.916 beta= 98.323 gamma= 88.743 - omega= 708.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250231 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085111735E+03 -0.93773E-09 0.24740E-06 - 20 -0.2085111735E+03 -0.59009E-09 0.36513E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085111735E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2431514879E+02 ( 0.50657E+00/electron) - hartree energy : 0.4588250256E+02 ( 0.95589E+00/electron) - exc-corr energy : -0.5249373071E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023220349E+03 ( -0.96344E+01/ion) - - kinetic (planewave) : 0.1473965618E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437278465E+03 ( -0.29943E+01/electron) - V_nl (planewave) : -0.3246625842E+01 ( -0.67638E-01/electron) - V_Coul (planewave) : 0.9176500511E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6787194583E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8350358483E+00 - - orbital energies: - 0.7092455E+00 ( 19.300eV) - 0.6108117E+00 ( 16.621eV) - 0.5810036E+00 ( 15.810eV) - 0.5667622E+00 ( 15.423eV) - 0.5606957E+00 ( 15.257eV) - 0.5507339E+00 ( 14.986eV) - 0.5473235E+00 ( 14.894eV) - 0.5408271E+00 ( 14.717eV) - 0.5326935E+00 ( 14.495eV) - 0.5176479E+00 ( 14.086eV) - 0.5091307E+00 ( 13.854eV) - 0.4907302E+00 ( 13.354eV) - 0.4705158E+00 ( 12.803eV) - 0.4670308E+00 ( 12.709eV) - 0.4641751E+00 ( 12.631eV) - 0.4334050E+00 ( 11.794eV) - 0.4260123E+00 ( 11.592eV) - 0.4257501E+00 ( 11.585eV) - 0.4042644E+00 ( 11.001eV) - 0.3909202E+00 ( 10.638eV) - 0.3617810E+00 ( 9.845eV) - 0.3549927E+00 ( 9.660eV) - 0.3351584E+00 ( 9.120eV) - 0.3297712E+00 ( 8.974eV) - 0.3203740E+00 ( 8.718eV) - 0.3191816E+00 ( 8.685eV) - 0.3146881E+00 ( 8.563eV) - 0.3007174E+00 ( 8.183eV) - 0.2760522E+00 ( 7.512eV) - 0.2385029E+00 ( 6.490eV) - 0.2082601E+00 ( 5.667eV) - 0.2029100E+00 ( 5.522eV) - 0.1859091E+00 ( 5.059eV) - 0.1851008E+00 ( 5.037eV) - 0.1679089E+00 ( 4.569eV) - 0.1564276E+00 ( 4.257eV) - -0.5422303E-01 ( -1.475eV) - -0.8663263E-01 ( -2.357eV) - -0.1138344E+00 ( -3.098eV) - -0.1263991E+00 ( -3.440eV) - -0.1344901E+00 ( -3.660eV) - -0.1457508E+00 ( -3.966eV) - -0.1743123E+00 ( -4.743eV) - -0.2296713E+00 ( -6.250eV) - -0.2478320E+00 ( -6.744eV) - -0.2851145E+00 ( -7.758eV) - -0.3038343E+00 ( -8.268eV) - -0.3977465E+00 ( -10.823eV) - - Total PSPW energy : -0.2085111735E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00105 -0.00481 0.00024 ) - 2 Si ( 0.00105 0.00481 -0.00024 ) - 3 Si ( 0.00292 0.00464 0.00561 ) - 4 Si ( -0.00292 -0.00464 -0.00561 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00036 0.00073 0.00221 ) - 7 Mg ( 0.00036 -0.00073 -0.00221 ) - 8 O ( -0.00637 0.00728 -0.00529 ) - 9 O ( 0.00637 -0.00728 0.00529 ) - 10 O ( -0.00524 0.00047 0.00313 ) - 11 O ( 0.00524 -0.00047 -0.00313 ) - 12 O ( 0.00191 0.00760 -0.00296 ) - 13 O ( -0.00191 -0.00760 0.00296 ) - 14 O ( 0.00121 0.01747 -0.00327 ) - 15 O ( -0.00121 -0.01747 0.00327 ) - 16 O ( -0.00073 0.00143 0.00042 ) - 17 O ( 0.00073 -0.00143 -0.00042 ) - 18 O ( 0.00708 0.00248 0.00125 ) - 19 O ( -0.00708 -0.00248 -0.00125 ) - 20 H ( -0.00034 0.00480 -0.00071 ) - 21 H ( 0.00034 -0.00480 0.00071 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.380122E-01 - |F|/nion = 0.181011E-02 - max|Fatom|= 0.178175E-01 ( 0.916eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00107 0.00218 0.00241 ) - ( 0.00375 0.00027 -0.00044 ) - ( 0.00437 -0.00079 0.00434 ) - =================================================== - |S| = 0.80382E-02 - pressure = 0.118E-02 au - = 0.347E+00 Mbar - = 0.347E+02 GPa - = 0.343E+06 atm - - - dE/da = -0.00098 - dE/db = 0.00027 - dE/dc = 0.00388 - dE/dalpha = 0.00872 - dE/dbeta = -0.02951 - dE/dgamma = -0.02263 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308913E+01 - main loop : 0.872474E+01 - epilogue : 0.358942E-01 - total : 0.118498E+02 - cputime/step: 0.335567E+00 ( 26 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.595715E-01 0.229121E-02 - dot products : 0.881932E+00 0.339205E-01 - geodesic : 0.668047E+00 0.256941E-01 - ffm_dgemm : 0.140194E+00 0.539207E-02 - fmf_dgemm : 0.534013E+00 0.205390E-01 - m_diagonalize : 0.143270E-01 0.551040E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.922534E-01 0.354821E-02 - local pseudopotentials : 0.420904E-02 0.161886E-03 - non-local pseudopotentials : 0.118558E+01 0.455992E-01 - hartree potentials : 0.334764E-02 0.128755E-03 - ion-ion interaction : 0.153696E+01 0.591138E-01 - structure factors : 0.528159E-01 0.203138E-02 - phase factors : 0.543594E-04 0.209075E-05 - masking and packing : 0.169431E+00 0.651659E-02 - queue fft : 0.127099E+01 0.488844E-01 - queue fft (serial) : 0.686202E+00 0.263924E-01 - queue fft (message passing): 0.493761E+00 0.189908E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 132 -208.51117354 1.7D-03 0.19177 0.04608 0.00000 0.00001 7588.8 - ok ok - - Forcing step in negative mode 1 eval=-5.7D+03 grad=-6.2D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-9.8D+01 grad= 6.0D-03 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.6D+01 grad=-3.2D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-1.5D+01 grad=-2.0D-02 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992636579763 48.00000000000001 7.3634202365724377E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.140 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.437 0.876 9.598 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.572 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.842 beta= 98.370 gamma= 88.808 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64257623 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085063849E+03 -0.16784E-03 0.31583E-01 - 20 -0.2085067010E+03 -0.24527E-05 0.91222E-05 - 30 -0.2085067066E+03 -0.10335E-06 0.14643E-06 - 40 -0.2085067069E+03 -0.96538E-08 0.57775E-08 - 50 -0.2085067069E+03 -0.90988E-09 0.61748E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085067069E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2437552128E+02 ( 0.50782E+00/electron) - hartree energy : 0.4597923215E+02 ( 0.95790E+00/electron) - exc-corr energy : -0.5249031120E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022807159E+03 ( -0.96324E+01/ion) - - kinetic (planewave) : 0.1473911596E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438495270E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256544644E+01 ( -0.67845E-01/electron) - V_Coul (planewave) : 0.9195846431E+02 ( 0.19158E+01/electron) - V_xc. (planewave) : -0.6786803101E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8346201947E+00 - - orbital energies: - 0.7102608E+00 ( 19.327eV) - 0.6143648E+00 ( 16.718eV) - 0.5820090E+00 ( 15.837eV) - 0.5701235E+00 ( 15.514eV) - 0.5615578E+00 ( 15.281eV) - 0.5493988E+00 ( 14.950eV) - 0.5487769E+00 ( 14.933eV) - 0.5408548E+00 ( 14.718eV) - 0.5344901E+00 ( 14.544eV) - 0.5167905E+00 ( 14.063eV) - 0.5095317E+00 ( 13.865eV) - 0.4905094E+00 ( 13.348eV) - 0.4730460E+00 ( 12.872eV) - 0.4668256E+00 ( 12.703eV) - 0.4640717E+00 ( 12.628eV) - 0.4325036E+00 ( 11.769eV) - 0.4270152E+00 ( 11.620eV) - 0.4263459E+00 ( 11.602eV) - 0.4037766E+00 ( 10.987eV) - 0.3896077E+00 ( 10.602eV) - 0.3620827E+00 ( 9.853eV) - 0.3545941E+00 ( 9.649eV) - 0.3359371E+00 ( 9.141eV) - 0.3287398E+00 ( 8.946eV) - 0.3205825E+00 ( 8.724eV) - 0.3199247E+00 ( 8.706eV) - 0.3144354E+00 ( 8.556eV) - 0.3028916E+00 ( 8.242eV) - 0.2774821E+00 ( 7.551eV) - 0.2384530E+00 ( 6.489eV) - 0.2108448E+00 ( 5.737eV) - 0.2035078E+00 ( 5.538eV) - 0.1874145E+00 ( 5.100eV) - 0.1857760E+00 ( 5.055eV) - 0.1683735E+00 ( 4.582eV) - 0.1568265E+00 ( 4.268eV) - -0.5202459E-01 ( -1.416eV) - -0.8693989E-01 ( -2.366eV) - -0.1117278E+00 ( -3.040eV) - -0.1277451E+00 ( -3.476eV) - -0.1328072E+00 ( -3.614eV) - -0.1459487E+00 ( -3.971eV) - -0.1747084E+00 ( -4.754eV) - -0.2291028E+00 ( -6.234eV) - -0.2456978E+00 ( -6.686eV) - -0.2849031E+00 ( -7.753eV) - -0.3037458E+00 ( -8.265eV) - -0.3966147E+00 ( -10.793eV) - - Total PSPW energy : -0.2085067069E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308248E+01 - main loop : 0.160495E+02 - epilogue : 0.362241E-01 - total : 0.191682E+02 - cputime/step: 0.148607E+00 ( 108 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.130639E+00 0.120962E-02 - dot products : 0.300620E+01 0.278352E-01 - geodesic : 0.311830E+01 0.288732E-01 - ffm_dgemm : 0.584543E+00 0.541244E-02 - fmf_dgemm : 0.232422E+01 0.215205E-01 - m_diagonalize : 0.566950E-01 0.524954E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.382159E+00 0.353850E-02 - local pseudopotentials : 0.579119E-03 0.536221E-05 - non-local pseudopotentials : 0.369619E+01 0.342240E-01 - hartree potentials : 0.151775E-01 0.140532E-03 - ion-ion interaction : 0.147791E+01 0.136844E-01 - structure factors : 0.116215E+00 0.107606E-02 - phase factors : 0.638962E-04 0.591631E-06 - masking and packing : 0.532013E+00 0.492604E-02 - queue fft : 0.505615E+01 0.468162E-01 - queue fft (serial) : 0.274796E+01 0.254441E-01 - queue fft (message passing): 0.192066E+01 0.177839E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:35 2011 <<< - Line search: - step= 0.50 grad=-3.6D-03 hess= 2.5D-02 energy= -208.506707 mode=bracket - new step= 0.07 predicted energy= -208.511304 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.865 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.905 beta= 98.330 gamma= 88.753 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251290 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085128188E+03 -0.12699E-03 0.23165E-01 - 20 -0.2085130554E+03 -0.18205E-05 0.69093E-05 - 30 -0.2085130596E+03 -0.76772E-07 0.11072E-06 - 40 -0.2085130598E+03 -0.70052E-08 0.47718E-08 - 50 -0.2085130599E+03 -0.98149E-09 0.39352E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085130599E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2432375311E+02 ( 0.50674E+00/electron) - hartree energy : 0.4589800516E+02 ( 0.95621E+00/electron) - exc-corr energy : -0.5249372053E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023171127E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474031109E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437498369E+03 ( -0.29948E+01/electron) - V_nl (planewave) : -0.3253505825E+01 ( -0.67781E-01/electron) - V_Coul (planewave) : 0.9179601032E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787202537E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349848049E+00 - - orbital energies: - 0.7093670E+00 ( 19.303eV) - 0.6113420E+00 ( 16.636eV) - 0.5810715E+00 ( 15.812eV) - 0.5671921E+00 ( 15.434eV) - 0.5607219E+00 ( 15.258eV) - 0.5505605E+00 ( 14.982eV) - 0.5475739E+00 ( 14.900eV) - 0.5408551E+00 ( 14.718eV) - 0.5329810E+00 ( 14.503eV) - 0.5175159E+00 ( 14.082eV) - 0.5091354E+00 ( 13.854eV) - 0.4907062E+00 ( 13.353eV) - 0.4708573E+00 ( 12.813eV) - 0.4669452E+00 ( 12.706eV) - 0.4641696E+00 ( 12.631eV) - 0.4332723E+00 ( 11.790eV) - 0.4261193E+00 ( 11.595eV) - 0.4258294E+00 ( 11.587eV) - 0.4042131E+00 ( 10.999eV) - 0.3906654E+00 ( 10.631eV) - 0.3618554E+00 ( 9.847eV) - 0.3548972E+00 ( 9.657eV) - 0.3352911E+00 ( 9.124eV) - 0.3296486E+00 ( 8.970eV) - 0.3204188E+00 ( 8.719eV) - 0.3192793E+00 ( 8.688eV) - 0.3146318E+00 ( 8.562eV) - 0.3010322E+00 ( 8.192eV) - 0.2762606E+00 ( 7.517eV) - 0.2385049E+00 ( 6.490eV) - 0.2086145E+00 ( 5.677eV) - 0.2029818E+00 ( 5.523eV) - 0.1860670E+00 ( 5.063eV) - 0.1852302E+00 ( 5.040eV) - 0.1679671E+00 ( 4.571eV) - 0.1564950E+00 ( 4.258eV) - -0.5385352E-01 ( -1.465eV) - -0.8663471E-01 ( -2.357eV) - -0.1135390E+00 ( -3.090eV) - -0.1265753E+00 ( -3.444eV) - -0.1342484E+00 ( -3.653eV) - -0.1457176E+00 ( -3.965eV) - -0.1743511E+00 ( -4.744eV) - -0.2295572E+00 ( -6.247eV) - -0.2475001E+00 ( -6.735eV) - -0.2850690E+00 ( -7.757eV) - -0.3037873E+00 ( -8.267eV) - -0.3975600E+00 ( -10.818eV) - - Total PSPW energy : -0.2085130599E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307407E+01 - main loop : 0.159701E+02 - epilogue : 0.359850E-01 - total : 0.190802E+02 - cputime/step: 0.150662E+00 ( 106 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.127680E+00 0.120453E-02 - dot products : 0.301277E+01 0.284223E-01 - geodesic : 0.314377E+01 0.296583E-01 - ffm_dgemm : 0.570084E+00 0.537815E-02 - fmf_dgemm : 0.228564E+01 0.215627E-01 - m_diagonalize : 0.552657E-01 0.521374E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375391E+00 0.354143E-02 - local pseudopotentials : 0.617027E-03 0.582101E-05 - non-local pseudopotentials : 0.365755E+01 0.345052E-01 - hartree potentials : 0.147426E-01 0.139081E-03 - ion-ion interaction : 0.147812E+01 0.139445E-01 - structure factors : 0.115529E+00 0.108989E-02 - phase factors : 0.541210E-04 0.510576E-06 - masking and packing : 0.523829E+00 0.494178E-02 - queue fft : 0.501634E+01 0.473239E-01 - queue fft (serial) : 0.272670E+01 0.257236E-01 - queue fft (message passing): 0.189731E+01 0.178992E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:54 2011 <<< - - -------- - Step 133 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94295070 5.55405166 3.02827439 - 2 Si 14.0000 4.34654150 6.43275368 6.57139434 - 3 Si 14.0000 1.94597184 10.00759778 3.36321759 - 4 Si 14.0000 3.34352036 1.97920757 6.23645114 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18676854 9.28799437 8.70769225 - 7 Mg 12.0000 4.10272366 2.69881098 0.89197648 - 8 O 8.0000 0.10372945 8.32204962 1.61237862 - 9 O 8.0000 5.18576275 3.66475572 7.98729010 - 10 O 8.0000 3.46957680 7.29331786 3.37104519 - 11 O 8.0000 1.81991539 4.69348748 6.22862354 - 12 O 8.0000 0.51094314 5.97541211 9.51916357 - 13 O 8.0000 4.77854906 6.01139324 0.08050516 - 14 O 8.0000 1.25962605 2.18206049 2.36707798 - 15 O 8.0000 4.02986615 9.80474485 7.23259075 - 16 O 8.0000 4.57004554 11.38065032 3.52990607 - 17 O 8.0000 0.71944666 0.60615502 6.06976266 - 18 O 8.0000 0.08568297 7.81656390 5.59465703 - 19 O 8.0000 5.20380923 4.17024145 4.00501170 - 20 H 1.0000 5.51531814 9.37409098 4.83028128 - 21 H 1.0000 -0.22582595 2.61271436 4.76938745 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.865 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.905 beta= 98.330 gamma= 88.753 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:54 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.865 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.905 beta= 98.330 gamma= 88.753 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251290 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085130599E+03 -0.41182E-09 0.42609E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085130599E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2432375280E+02 ( 0.50674E+00/electron) - hartree energy : 0.4589800480E+02 ( 0.95621E+00/electron) - exc-corr energy : -0.5249372039E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023171127E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474031098E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437498368E+03 ( -0.29948E+01/electron) - V_nl (planewave) : -0.3253504527E+01 ( -0.67781E-01/electron) - V_Coul (planewave) : 0.9179600959E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787202518E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349848057E+00 - - orbital energies: - 0.7093670E+00 ( 19.303eV) - 0.6113420E+00 ( 16.636eV) - 0.5810715E+00 ( 15.812eV) - 0.5671921E+00 ( 15.434eV) - 0.5607219E+00 ( 15.258eV) - 0.5505605E+00 ( 14.982eV) - 0.5475739E+00 ( 14.900eV) - 0.5408551E+00 ( 14.718eV) - 0.5329809E+00 ( 14.503eV) - 0.5175159E+00 ( 14.082eV) - 0.5091354E+00 ( 13.854eV) - 0.4907062E+00 ( 13.353eV) - 0.4708573E+00 ( 12.813eV) - 0.4669452E+00 ( 12.706eV) - 0.4641696E+00 ( 12.631eV) - 0.4332723E+00 ( 11.790eV) - 0.4261193E+00 ( 11.595eV) - 0.4258294E+00 ( 11.587eV) - 0.4042131E+00 ( 10.999eV) - 0.3906654E+00 ( 10.631eV) - 0.3618554E+00 ( 9.847eV) - 0.3548972E+00 ( 9.657eV) - 0.3352911E+00 ( 9.124eV) - 0.3296486E+00 ( 8.970eV) - 0.3204188E+00 ( 8.719eV) - 0.3192793E+00 ( 8.688eV) - 0.3146318E+00 ( 8.562eV) - 0.3010322E+00 ( 8.192eV) - 0.2762606E+00 ( 7.517eV) - 0.2385049E+00 ( 6.490eV) - 0.2086145E+00 ( 5.677eV) - 0.2029818E+00 ( 5.523eV) - 0.1860671E+00 ( 5.063eV) - 0.1852303E+00 ( 5.040eV) - 0.1679671E+00 ( 4.571eV) - 0.1564950E+00 ( 4.258eV) - -0.5385356E-01 ( -1.465eV) - -0.8663472E-01 ( -2.357eV) - -0.1135390E+00 ( -3.090eV) - -0.1265753E+00 ( -3.444eV) - -0.1342484E+00 ( -3.653eV) - -0.1457176E+00 ( -3.965eV) - -0.1743511E+00 ( -4.744eV) - -0.2295572E+00 ( -6.247eV) - -0.2475000E+00 ( -6.735eV) - -0.2850690E+00 ( -7.757eV) - -0.3037873E+00 ( -8.267eV) - -0.3975600E+00 ( -10.818eV) - - Total PSPW energy : -0.2085130599E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00069 -0.00459 0.00073 ) - 2 Si ( 0.00069 0.00459 -0.00073 ) - 3 Si ( 0.00257 0.00465 0.00617 ) - 4 Si ( -0.00257 -0.00465 -0.00617 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00012 0.00017 0.00177 ) - 7 Mg ( 0.00012 -0.00017 -0.00177 ) - 8 O ( -0.00798 0.00709 -0.00663 ) - 9 O ( 0.00798 -0.00709 0.00663 ) - 10 O ( -0.00542 -0.00134 0.00029 ) - 11 O ( 0.00542 0.00134 -0.00029 ) - 12 O ( 0.00245 0.01080 0.00091 ) - 13 O ( -0.00245 -0.01080 -0.00091 ) - 14 O ( 0.00128 0.01652 -0.00524 ) - 15 O ( -0.00128 -0.01652 0.00524 ) - 16 O ( 0.00002 0.00269 0.00093 ) - 17 O ( -0.00002 -0.00269 -0.00093 ) - 18 O ( 0.00537 0.00045 -0.00073 ) - 19 O ( -0.00537 -0.00045 0.00073 ) - 20 H ( 0.00014 0.00492 -0.00060 ) - 21 H ( -0.00014 -0.00492 0.00060 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.392045E-01 - |F|/nion = 0.186688E-02 - max|Fatom|= 0.173763E-01 ( 0.894eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00086 0.00237 0.00255 ) - ( 0.00391 0.00007 -0.00128 ) - ( 0.00444 -0.00148 0.00376 ) - =================================================== - |S| = 0.81131E-02 - pressure = 0.987E-03 au - = 0.290E+00 Mbar - = 0.290E+02 GPa - = 0.287E+06 atm - - - dE/da = -0.00078 - dE/db = 0.00007 - dE/dc = 0.00321 - dE/dalpha = 0.01641 - dE/dbeta = -0.02999 - dE/dgamma = -0.02361 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221349E+00 - main loop : 0.556665E+01 - epilogue : 0.386920E-01 - total : 0.582669E+01 - cputime/step: 0.139166E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342104E-01 0.855261E-02 - dot products : 0.320685E+00 0.801713E-01 - geodesic : 0.431130E-01 0.107782E-01 - ffm_dgemm : 0.136027E-01 0.340068E-02 - fmf_dgemm : 0.393169E-01 0.982922E-02 - m_diagonalize : 0.236702E-02 0.591755E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141537E-01 0.353843E-02 - local pseudopotentials : 0.498462E-02 0.124615E-02 - non-local pseudopotentials : 0.531085E+00 0.132771E+00 - hartree potentials : 0.594378E-03 0.148594E-03 - ion-ion interaction : 0.124234E+01 0.310585E+00 - structure factors : 0.320120E-01 0.800300E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.467949E-01 0.116987E-01 - queue fft : 0.185959E+00 0.464897E-01 - queue fft (serial) : 0.102044E+00 0.255111E-01 - queue fft (message passing): 0.687740E-01 0.171935E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:00 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 133 -208.51305986 -1.9D-03 0.18130 0.04733 0.00030 0.00066 7632.9 - ok ok - - Forcing step in negative mode 1 eval=-9.7D+01 grad= 1.7D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.7D+01 grad=-3.0D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-1.5D+01 grad=-2.4D-02 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99976013380521 47.99999999999998 2.3986619478932880E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.119 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.466 0.905 9.591 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.010 0.572 -0.056 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.671 beta= 98.557 gamma= 88.985 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64277279 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085034566E+03 -0.40039E-04 0.54986E-02 - 20 -0.2085035307E+03 -0.68019E-06 0.21849E-05 - 30 -0.2085035325E+03 -0.36872E-07 0.69285E-07 - 40 -0.2085035326E+03 -0.29452E-08 0.14141E-08 - 50 -0.2085035326E+03 -0.99955E-09 0.98601E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085035326E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2437911924E+02 ( 0.50790E+00/electron) - hartree energy : 0.4595966398E+02 ( 0.95749E+00/electron) - exc-corr energy : -0.5250041154E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2023035843E+03 ( -0.96335E+01/ion) - - kinetic (planewave) : 0.1474268926E+03 ( 0.30714E+01/electron) - V_local (planewave) : -0.1438319098E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3254183498E+01 ( -0.67795E-01/electron) - V_Coul (planewave) : 0.9191932796E+02 ( 0.19150E+01/electron) - V_xc. (planewave) : -0.6788100799E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8346358740E+00 - - orbital energies: - 0.7104168E+00 ( 19.332eV) - 0.6128267E+00 ( 16.676eV) - 0.5830133E+00 ( 15.865eV) - 0.5675421E+00 ( 15.444eV) - 0.5618541E+00 ( 15.289eV) - 0.5510187E+00 ( 14.994eV) - 0.5487862E+00 ( 14.933eV) - 0.5416587E+00 ( 14.739eV) - 0.5352668E+00 ( 14.565eV) - 0.5174835E+00 ( 14.082eV) - 0.5092152E+00 ( 13.857eV) - 0.4898156E+00 ( 13.329eV) - 0.4721420E+00 ( 12.848eV) - 0.4673945E+00 ( 12.719eV) - 0.4644453E+00 ( 12.638eV) - 0.4335244E+00 ( 11.797eV) - 0.4284621E+00 ( 11.659eV) - 0.4268289E+00 ( 11.615eV) - 0.4043060E+00 ( 11.002eV) - 0.3904605E+00 ( 10.625eV) - 0.3622910E+00 ( 9.859eV) - 0.3554075E+00 ( 9.671eV) - 0.3351182E+00 ( 9.119eV) - 0.3299302E+00 ( 8.978eV) - 0.3211200E+00 ( 8.738eV) - 0.3199071E+00 ( 8.705eV) - 0.3148718E+00 ( 8.568eV) - 0.3014422E+00 ( 8.203eV) - 0.2777442E+00 ( 7.558eV) - 0.2389307E+00 ( 6.502eV) - 0.2094915E+00 ( 5.701eV) - 0.2028623E+00 ( 5.520eV) - 0.1869600E+00 ( 5.087eV) - 0.1857789E+00 ( 5.055eV) - 0.1689317E+00 ( 4.597eV) - 0.1560204E+00 ( 4.246eV) - -0.5265291E-01 ( -1.433eV) - -0.8676129E-01 ( -2.361eV) - -0.1117923E+00 ( -3.042eV) - -0.1269867E+00 ( -3.456eV) - -0.1331919E+00 ( -3.624eV) - -0.1461892E+00 ( -3.978eV) - -0.1737660E+00 ( -4.728eV) - -0.2289690E+00 ( -6.231eV) - -0.2473500E+00 ( -6.731eV) - -0.2838840E+00 ( -7.725eV) - -0.3048424E+00 ( -8.295eV) - -0.3973236E+00 ( -10.812eV) - - Total PSPW energy : -0.2085035326E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308094E+01 - main loop : 0.150375E+02 - epilogue : 0.361030E-01 - total : 0.181546E+02 - cputime/step: 0.148886E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.123488E+00 0.122266E-02 - dot products : 0.279337E+01 0.276571E-01 - geodesic : 0.277431E+01 0.274684E-01 - ffm_dgemm : 0.533516E+00 0.528234E-02 - fmf_dgemm : 0.212494E+01 0.210390E-01 - m_diagonalize : 0.521090E-01 0.515931E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.357388E+00 0.353849E-02 - local pseudopotentials : 0.606775E-03 0.600768E-05 - non-local pseudopotentials : 0.354631E+01 0.351120E-01 - hartree potentials : 0.143239E-01 0.141821E-03 - ion-ion interaction : 0.147838E+01 0.146374E-01 - structure factors : 0.112669E+00 0.111553E-02 - phase factors : 0.550747E-04 0.545294E-06 - masking and packing : 0.497024E+00 0.492103E-02 - queue fft : 0.473489E+01 0.468801E-01 - queue fft (serial) : 0.257569E+01 0.255019E-01 - queue fft (message passing): 0.179386E+01 0.177610E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:18 2011 <<< - Line search: - step= 0.90 grad=-9.5D-04 hess= 1.3D-02 energy= -208.503533 mode=bracket - new step= 0.04 predicted energy= -208.513078 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991417687244 48.00000000000000 8.5823127555784140E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.895 beta= 98.339 gamma= 88.762 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252335 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113474E+03 -0.37491E-04 0.50641E-02 - 20 -0.2085114169E+03 -0.65131E-06 0.20394E-05 - 30 -0.2085114187E+03 -0.36101E-07 0.70590E-07 - 40 -0.2085114188E+03 -0.30538E-08 0.14925E-08 - 50 -0.2085114188E+03 -0.80358E-09 0.13396E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085114188E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2432585004E+02 ( 0.50679E+00/electron) - hartree energy : 0.4589897508E+02 ( 0.95623E+00/electron) - exc-corr energy : -0.5249369123E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023165929E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1473993256E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437493546E+03 ( -0.29948E+01/electron) - V_nl (planewave) : -0.3250080772E+01 ( -0.67710E-01/electron) - V_Coul (planewave) : 0.9179795017E+02 ( 0.19125E+01/electron) - V_xc. (planewave) : -0.6787199039E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349663410E+00 - - orbital energies: - 0.7094266E+00 ( 19.305eV) - 0.6113920E+00 ( 16.637eV) - 0.5812190E+00 ( 15.816eV) - 0.5672299E+00 ( 15.435eV) - 0.5607580E+00 ( 15.259eV) - 0.5505869E+00 ( 14.982eV) - 0.5475664E+00 ( 14.900eV) - 0.5408654E+00 ( 14.718eV) - 0.5330860E+00 ( 14.506eV) - 0.5175237E+00 ( 14.083eV) - 0.5091934E+00 ( 13.856eV) - 0.4906972E+00 ( 13.353eV) - 0.4709096E+00 ( 12.814eV) - 0.4670360E+00 ( 12.709eV) - 0.4641329E+00 ( 12.630eV) - 0.4332694E+00 ( 11.790eV) - 0.4261874E+00 ( 11.597eV) - 0.4259080E+00 ( 11.590eV) - 0.4041759E+00 ( 10.998eV) - 0.3907142E+00 ( 10.632eV) - 0.3618827E+00 ( 9.847eV) - 0.3549122E+00 ( 9.658eV) - 0.3352839E+00 ( 9.124eV) - 0.3296234E+00 ( 8.970eV) - 0.3204423E+00 ( 8.720eV) - 0.3192917E+00 ( 8.688eV) - 0.3146629E+00 ( 8.562eV) - 0.3010470E+00 ( 8.192eV) - 0.2763130E+00 ( 7.519eV) - 0.2384970E+00 ( 6.490eV) - 0.2086478E+00 ( 5.678eV) - 0.2029767E+00 ( 5.523eV) - 0.1861651E+00 ( 5.066eV) - 0.1852494E+00 ( 5.041eV) - 0.1680059E+00 ( 4.572eV) - 0.1564478E+00 ( 4.257eV) - -0.5383737E-01 ( -1.465eV) - -0.8667859E-01 ( -2.359eV) - -0.1134721E+00 ( -3.088eV) - -0.1266225E+00 ( -3.446eV) - -0.1342060E+00 ( -3.652eV) - -0.1457701E+00 ( -3.967eV) - -0.1743270E+00 ( -4.744eV) - -0.2295407E+00 ( -6.246eV) - -0.2475168E+00 ( -6.735eV) - -0.2850146E+00 ( -7.756eV) - -0.3038587E+00 ( -8.268eV) - -0.3975572E+00 ( -10.818eV) - - Total PSPW energy : -0.2085114188E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308588E+01 - main loop : 0.151906E+02 - epilogue : 0.390980E-01 - total : 0.183155E+02 - cputime/step: 0.147481E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.124144E+00 0.120528E-02 - dot products : 0.283481E+01 0.275224E-01 - geodesic : 0.281484E+01 0.273285E-01 - ffm_dgemm : 0.546799E+00 0.530873E-02 - fmf_dgemm : 0.214456E+01 0.208210E-01 - m_diagonalize : 0.534241E-01 0.518681E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364223E+00 0.353615E-02 - local pseudopotentials : 0.613928E-03 0.596046E-05 - non-local pseudopotentials : 0.351850E+01 0.341602E-01 - hartree potentials : 0.139422E-01 0.135362E-03 - ion-ion interaction : 0.147724E+01 0.143421E-01 - structure factors : 0.113241E+00 0.109943E-02 - phase factors : 0.598431E-04 0.581001E-06 - masking and packing : 0.515806E+00 0.500783E-02 - queue fft : 0.480574E+01 0.466577E-01 - queue fft (serial) : 0.262573E+01 0.254926E-01 - queue fft (message passing): 0.180900E+01 0.175631E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.332 gamma= 88.755 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251551 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113941E+03 -0.33480E-07 0.52627E-05 - 20 -0.2085113942E+03 -0.64139E-09 0.18689E-08 - 30 -0.2085113942E+03 -0.47474E-09 0.27800E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113942E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2432420455E+02 ( 0.50675E+00/electron) - hartree energy : 0.4589682351E+02 ( 0.95618E+00/electron) - exc-corr energy : -0.5249342134E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023169830E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1473976668E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437460497E+03 ( -0.29947E+01/electron) - V_nl (planewave) : -0.3249430457E+01 ( -0.67696E-01/electron) - V_Coul (planewave) : 0.9179364702E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787162917E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349756473E+00 - - orbital energies: - 0.7093949E+00 ( 19.304eV) - 0.6113332E+00 ( 16.635eV) - 0.5811601E+00 ( 15.814eV) - 0.5672116E+00 ( 15.435eV) - 0.5607293E+00 ( 15.258eV) - 0.5505706E+00 ( 14.982eV) - 0.5475378E+00 ( 14.899eV) - 0.5408461E+00 ( 14.717eV) - 0.5330146E+00 ( 14.504eV) - 0.5175224E+00 ( 14.083eV) - 0.5091854E+00 ( 13.856eV) - 0.4907180E+00 ( 13.353eV) - 0.4708796E+00 ( 12.813eV) - 0.4670197E+00 ( 12.708eV) - 0.4641349E+00 ( 12.630eV) - 0.4332620E+00 ( 11.790eV) - 0.4261260E+00 ( 11.596eV) - 0.4258802E+00 ( 11.589eV) - 0.4041830E+00 ( 10.998eV) - 0.3907234E+00 ( 10.632eV) - 0.3618662E+00 ( 9.847eV) - 0.3549050E+00 ( 9.658eV) - 0.3352896E+00 ( 9.124eV) - 0.3296199E+00 ( 8.969eV) - 0.3204233E+00 ( 8.719eV) - 0.3192756E+00 ( 8.688eV) - 0.3146542E+00 ( 8.562eV) - 0.3010380E+00 ( 8.192eV) - 0.2762676E+00 ( 7.518eV) - 0.2384882E+00 ( 6.490eV) - 0.2086237E+00 ( 5.677eV) - 0.2029825E+00 ( 5.523eV) - 0.1861379E+00 ( 5.065eV) - 0.1852284E+00 ( 5.040eV) - 0.1679795E+00 ( 4.571eV) - 0.1564655E+00 ( 4.258eV) - -0.5387934E-01 ( -1.466eV) - -0.8667508E-01 ( -2.359eV) - -0.1135268E+00 ( -3.089eV) - -0.1266104E+00 ( -3.445eV) - -0.1342412E+00 ( -3.653eV) - -0.1457571E+00 ( -3.966eV) - -0.1743468E+00 ( -4.744eV) - -0.2295622E+00 ( -6.247eV) - -0.2475235E+00 ( -6.736eV) - -0.2850547E+00 ( -7.757eV) - -0.3038300E+00 ( -8.268eV) - -0.3975684E+00 ( -10.818eV) - - Total PSPW energy : -0.2085113942E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307214E+01 - main loop : 0.753187E+01 - epilogue : 0.391781E-01 - total : 0.106432E+02 - cputime/step: 0.150637E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.634580E-01 0.126916E-02 - dot products : 0.131403E+01 0.262805E-01 - geodesic : 0.133936E+01 0.267872E-01 - ffm_dgemm : 0.263470E+00 0.526939E-02 - fmf_dgemm : 0.102300E+01 0.204599E-01 - m_diagonalize : 0.261400E-01 0.522799E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177495E+00 0.354991E-02 - local pseudopotentials : 0.624895E-03 0.124979E-04 - non-local pseudopotentials : 0.162064E+01 0.324127E-01 - hartree potentials : 0.642490E-02 0.128498E-03 - ion-ion interaction : 0.886896E+00 0.177379E-01 - structure factors : 0.600524E-01 0.120105E-02 - phase factors : 0.631809E-04 0.126362E-05 - masking and packing : 0.279852E+00 0.559703E-02 - queue fft : 0.240304E+01 0.480607E-01 - queue fft (serial) : 0.129575E+01 0.259149E-01 - queue fft (message passing): 0.929840E+00 0.185968E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.147 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.430 0.865 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.908 beta= 98.327 gamma= 88.750 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251029 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085130508E+03 -0.49690E-07 0.36667E-05 - 20 -0.2085130509E+03 -0.84307E-09 0.27976E-08 - 30 -0.2085130509E+03 -0.46683E-09 0.27563E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085130509E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2432322288E+02 ( 0.50673E+00/electron) - hartree energy : 0.4589730548E+02 ( 0.95619E+00/electron) - exc-corr energy : -0.5249362880E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023172421E+03 ( -0.96342E+01/ion) - - kinetic (planewave) : 0.1474025113E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1437487777E+03 ( -0.29948E+01/electron) - V_nl (planewave) : -0.3253219210E+01 ( -0.67775E-01/electron) - V_Coul (planewave) : 0.9179461097E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787190255E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349877308E+00 - - orbital energies: - 0.7093546E+00 ( 19.303eV) - 0.6113228E+00 ( 16.635eV) - 0.5810518E+00 ( 15.811eV) - 0.5671860E+00 ( 15.434eV) - 0.5607125E+00 ( 15.258eV) - 0.5505551E+00 ( 14.981eV) - 0.5475647E+00 ( 14.900eV) - 0.5408491E+00 ( 14.717eV) - 0.5329571E+00 ( 14.503eV) - 0.5175156E+00 ( 14.082eV) - 0.5091329E+00 ( 13.854eV) - 0.4907134E+00 ( 13.353eV) - 0.4708479E+00 ( 12.813eV) - 0.4669396E+00 ( 12.706eV) - 0.4641706E+00 ( 12.631eV) - 0.4332699E+00 ( 11.790eV) - 0.4260992E+00 ( 11.595eV) - 0.4258202E+00 ( 11.587eV) - 0.4042156E+00 ( 10.999eV) - 0.3906688E+00 ( 10.631eV) - 0.3618500E+00 ( 9.847eV) - 0.3548947E+00 ( 9.657eV) - 0.3352929E+00 ( 9.124eV) - 0.3296479E+00 ( 8.970eV) - 0.3204129E+00 ( 8.719eV) - 0.3192740E+00 ( 8.688eV) - 0.3146291E+00 ( 8.562eV) - 0.3010293E+00 ( 8.191eV) - 0.2762458E+00 ( 7.517eV) - 0.2385025E+00 ( 6.490eV) - 0.2086069E+00 ( 5.677eV) - 0.2029844E+00 ( 5.524eV) - 0.1860585E+00 ( 5.063eV) - 0.1852237E+00 ( 5.040eV) - 0.1679587E+00 ( 4.570eV) - 0.1565008E+00 ( 4.259eV) - -0.5386793E-01 ( -1.466eV) - -0.8663307E-01 ( -2.357eV) - -0.1135569E+00 ( -3.090eV) - -0.1265710E+00 ( -3.444eV) - -0.1342596E+00 ( -3.653eV) - -0.1457130E+00 ( -3.965eV) - -0.1743577E+00 ( -4.745eV) - -0.2295639E+00 ( -6.247eV) - -0.2475017E+00 ( -6.735eV) - -0.2850818E+00 ( -7.758eV) - -0.3037781E+00 ( -8.266eV) - -0.3975633E+00 ( -10.818eV) - - Total PSPW energy : -0.2085130509E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309310E+01 - main loop : 0.773823E+01 - epilogue : 0.363910E-01 - total : 0.108677E+02 - cputime/step: 0.154765E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.610013E-01 0.122003E-02 - dot products : 0.142696E+01 0.285393E-01 - geodesic : 0.138306E+01 0.276611E-01 - ffm_dgemm : 0.252123E+00 0.504247E-02 - fmf_dgemm : 0.102262E+01 0.204524E-01 - m_diagonalize : 0.252068E-01 0.504136E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176810E+00 0.353620E-02 - local pseudopotentials : 0.542164E-03 0.108433E-04 - non-local pseudopotentials : 0.183657E+01 0.367313E-01 - hartree potentials : 0.700951E-02 0.140190E-03 - ion-ion interaction : 0.886774E+00 0.177355E-01 - structure factors : 0.639243E-01 0.127849E-02 - phase factors : 0.581741E-04 0.116348E-05 - masking and packing : 0.246752E+00 0.493505E-02 - queue fft : 0.232976E+01 0.465952E-01 - queue fft (serial) : 0.127472E+01 0.254944E-01 - queue fft (message passing): 0.871711E+00 0.174342E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996077361675 48.00000000000001 3.9226383250934305E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.332 gamma= 88.755 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251551 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113967E+03 -0.34284E-07 0.23839E-05 - 20 -0.2085113967E+03 -0.40016E-09 0.16864E-08 - 30 -0.2085113967E+03 -0.27006E-09 0.13900E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113967E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2432412930E+02 ( 0.50675E+00/electron) - hartree energy : 0.4589650931E+02 ( 0.95618E+00/electron) - exc-corr energy : -0.5249341762E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023172222E+03 ( -0.96342E+01/ion) - - kinetic (planewave) : 0.1473976225E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437454563E+03 ( -0.29947E+01/electron) - V_nl (planewave) : -0.3249432441E+01 ( -0.67697E-01/electron) - V_Coul (planewave) : 0.9179301862E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787162311E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349761083E+00 - - orbital energies: - 0.7093967E+00 ( 19.304eV) - 0.6113258E+00 ( 16.635eV) - 0.5811586E+00 ( 15.814eV) - 0.5672071E+00 ( 15.435eV) - 0.5607303E+00 ( 15.258eV) - 0.5505721E+00 ( 14.982eV) - 0.5475381E+00 ( 14.899eV) - 0.5408431E+00 ( 14.717eV) - 0.5330171E+00 ( 14.504eV) - 0.5175215E+00 ( 14.083eV) - 0.5091865E+00 ( 13.856eV) - 0.4907178E+00 ( 13.353eV) - 0.4708736E+00 ( 12.813eV) - 0.4670205E+00 ( 12.708eV) - 0.4641316E+00 ( 12.630eV) - 0.4332606E+00 ( 11.790eV) - 0.4261214E+00 ( 11.595eV) - 0.4258778E+00 ( 11.589eV) - 0.4041842E+00 ( 10.998eV) - 0.3907266E+00 ( 10.632eV) - 0.3618687E+00 ( 9.847eV) - 0.3549083E+00 ( 9.658eV) - 0.3352906E+00 ( 9.124eV) - 0.3296188E+00 ( 8.969eV) - 0.3204255E+00 ( 8.719eV) - 0.3192770E+00 ( 8.688eV) - 0.3146552E+00 ( 8.562eV) - 0.3010357E+00 ( 8.192eV) - 0.2762640E+00 ( 7.518eV) - 0.2384839E+00 ( 6.490eV) - 0.2086208E+00 ( 5.677eV) - 0.2029806E+00 ( 5.523eV) - 0.1861341E+00 ( 5.065eV) - 0.1852241E+00 ( 5.040eV) - 0.1679797E+00 ( 4.571eV) - 0.1564701E+00 ( 4.258eV) - -0.5387307E-01 ( -1.466eV) - -0.8667821E-01 ( -2.359eV) - -0.1135297E+00 ( -3.089eV) - -0.1266106E+00 ( -3.445eV) - -0.1342449E+00 ( -3.653eV) - -0.1457589E+00 ( -3.966eV) - -0.1743439E+00 ( -4.744eV) - -0.2295615E+00 ( -6.247eV) - -0.2475297E+00 ( -6.736eV) - -0.2850564E+00 ( -7.757eV) - -0.3038270E+00 ( -8.268eV) - -0.3975696E+00 ( -10.819eV) - - Total PSPW energy : -0.2085113967E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308275E+01 - main loop : 0.724838E+01 - epilogue : 0.364180E-01 - total : 0.103675E+02 - cputime/step: 0.151008E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.601161E-01 0.125242E-02 - dot products : 0.125993E+01 0.262485E-01 - geodesic : 0.120132E+01 0.250274E-01 - ffm_dgemm : 0.259232E+00 0.540067E-02 - fmf_dgemm : 0.100106E+01 0.208555E-01 - m_diagonalize : 0.258782E-01 0.539129E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.169832E+00 0.353816E-02 - local pseudopotentials : 0.543118E-03 0.113149E-04 - non-local pseudopotentials : 0.163399E+01 0.340414E-01 - hartree potentials : 0.632596E-02 0.131791E-03 - ion-ion interaction : 0.886418E+00 0.184670E-01 - structure factors : 0.607018E-01 0.126462E-02 - phase factors : 0.560284E-04 0.116726E-05 - masking and packing : 0.259324E+00 0.540257E-02 - queue fft : 0.227222E+01 0.473379E-01 - queue fft (serial) : 0.123348E+01 0.256975E-01 - queue fft (message passing): 0.866068E+00 0.180431E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:09 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.332 gamma= 88.755 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251551 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085114018E+03 -0.10781E-08 0.23614E-06 - 20 -0.2085114018E+03 -0.68319E-09 0.40126E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085114018E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2432402745E+02 ( 0.50675E+00/electron) - hartree energy : 0.4589593058E+02 ( 0.95617E+00/electron) - exc-corr energy : -0.5249341248E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023177004E+03 ( -0.96342E+01/ion) - - kinetic (planewave) : 0.1473975202E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437443591E+03 ( -0.29947E+01/electron) - V_nl (planewave) : -0.3249380565E+01 ( -0.67695E-01/electron) - V_Coul (planewave) : 0.9179186115E+02 ( 0.19123E+01/electron) - V_xc. (planewave) : -0.6787161417E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349766847E+00 - - orbital energies: - 0.7093973E+00 ( 19.304eV) - 0.6113118E+00 ( 16.635eV) - 0.5811548E+00 ( 15.814eV) - 0.5671989E+00 ( 15.434eV) - 0.5607327E+00 ( 15.258eV) - 0.5505751E+00 ( 14.982eV) - 0.5475394E+00 ( 14.899eV) - 0.5408383E+00 ( 14.717eV) - 0.5330219E+00 ( 14.504eV) - 0.5175201E+00 ( 14.083eV) - 0.5091893E+00 ( 13.856eV) - 0.4907182E+00 ( 13.353eV) - 0.4708625E+00 ( 12.813eV) - 0.4670222E+00 ( 12.708eV) - 0.4641262E+00 ( 12.630eV) - 0.4332584E+00 ( 11.790eV) - 0.4261131E+00 ( 11.595eV) - 0.4258733E+00 ( 11.589eV) - 0.4041869E+00 ( 10.999eV) - 0.3907336E+00 ( 10.632eV) - 0.3618742E+00 ( 9.847eV) - 0.3549153E+00 ( 9.658eV) - 0.3352924E+00 ( 9.124eV) - 0.3296174E+00 ( 8.969eV) - 0.3204307E+00 ( 8.719eV) - 0.3192803E+00 ( 8.688eV) - 0.3146578E+00 ( 8.562eV) - 0.3010317E+00 ( 8.192eV) - 0.2762577E+00 ( 7.517eV) - 0.2384765E+00 ( 6.489eV) - 0.2086154E+00 ( 5.677eV) - 0.2029783E+00 ( 5.523eV) - 0.1861274E+00 ( 5.065eV) - 0.1852170E+00 ( 5.040eV) - 0.1679806E+00 ( 4.571eV) - 0.1564783E+00 ( 4.258eV) - -0.5386147E-01 ( -1.466eV) - -0.8668274E-01 ( -2.359eV) - -0.1135350E+00 ( -3.089eV) - -0.1266098E+00 ( -3.445eV) - -0.1342515E+00 ( -3.653eV) - -0.1457613E+00 ( -3.966eV) - -0.1743376E+00 ( -4.744eV) - -0.2295589E+00 ( -6.247eV) - -0.2475408E+00 ( -6.736eV) - -0.2850586E+00 ( -7.757eV) - -0.3038219E+00 ( -8.267eV) - -0.3975716E+00 ( -10.819eV) - - Total PSPW energy : -0.2085114018E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221017E+00 - main loop : 0.424057E+01 - epilogue : 0.360191E-01 - total : 0.449761E+01 - cputime/step: 0.157058E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.339656E-01 0.125798E-02 - dot products : 0.753853E+00 0.279205E-01 - geodesic : 0.662771E+00 0.245471E-01 - ffm_dgemm : 0.132778E+00 0.491769E-02 - fmf_dgemm : 0.512458E+00 0.189799E-01 - m_diagonalize : 0.137928E-01 0.510843E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.953031E-01 0.352974E-02 - local pseudopotentials : 0.573874E-03 0.212546E-04 - non-local pseudopotentials : 0.100523E+01 0.372309E-01 - hartree potentials : 0.374293E-02 0.138627E-03 - ion-ion interaction : 0.591085E+00 0.218920E-01 - structure factors : 0.396245E-01 0.146757E-02 - phase factors : 0.562668E-04 0.208395E-05 - masking and packing : 0.135371E+00 0.501376E-02 - queue fft : 0.123906E+01 0.458913E-01 - queue fft (serial) : 0.682858E+00 0.252910E-01 - queue fft (message passing): 0.457698E+00 0.169518E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:13 2011 <<< -warning: line search wanted E= -208.513078 found E= -208.511419 Giving up search, set alpha= 0.00 - - -------- - Step 134 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.94286682 5.55403803 3.02820926 - 2 Si 14.0000 4.34644574 6.43283136 6.57141338 - 3 Si 14.0000 1.94586834 10.00760478 3.36329794 - 4 Si 14.0000 3.34344422 1.97926461 6.23632470 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18665045 9.28820053 8.70774308 - 7 Mg 12.0000 4.10266211 2.69866886 0.89187956 - 8 O 8.0000 0.10374570 8.32202834 1.61234358 - 9 O 8.0000 5.18556686 3.66484105 7.98727907 - 10 O 8.0000 3.46946796 7.29325299 3.37101634 - 11 O 8.0000 1.81984460 4.69361640 6.22860630 - 12 O 8.0000 0.51079667 5.97559446 9.51908864 - 13 O 8.0000 4.77851589 6.01127493 0.08053401 - 14 O 8.0000 1.25958500 2.18212611 2.36711302 - 15 O 8.0000 4.02972755 9.80474328 7.23250962 - 16 O 8.0000 4.56996383 11.38061650 3.52985202 - 17 O 8.0000 0.71934873 0.60625289 6.06977062 - 18 O 8.0000 0.08562264 7.81665757 5.59462747 - 19 O 8.0000 5.20368992 4.17021182 4.00499517 - 20 H 1.0000 5.51516799 9.37403159 4.83023083 - 21 H 1.0000 -0.22585543 2.61283780 4.76939181 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.904 beta= 98.331 gamma= 88.754 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.904 beta= 98.331 gamma= 88.754 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251421 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113899E+03 -0.13798E-08 0.31378E-06 - 20 -0.2085113899E+03 -0.87144E-09 0.52624E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113899E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2432391965E+02 ( 0.50675E+00/electron) - hartree energy : 0.4589645471E+02 ( 0.95618E+00/electron) - exc-corr energy : -0.5249337711E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023170479E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1473974074E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1437454713E+03 ( -0.29947E+01/electron) - V_nl (planewave) : -0.3249355728E+01 ( -0.67695E-01/electron) - V_Coul (planewave) : 0.9179290943E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6787157010E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349772898E+00 - - orbital energies: - 0.7093907E+00 ( 19.304eV) - 0.6113234E+00 ( 16.635eV) - 0.5811506E+00 ( 15.814eV) - 0.5672085E+00 ( 15.435eV) - 0.5607245E+00 ( 15.258eV) - 0.5505678E+00 ( 14.982eV) - 0.5475329E+00 ( 14.899eV) - 0.5408426E+00 ( 14.717eV) - 0.5330025E+00 ( 14.504eV) - 0.5175222E+00 ( 14.083eV) - 0.5091839E+00 ( 13.856eV) - 0.4907214E+00 ( 13.353eV) - 0.4708747E+00 ( 12.813eV) - 0.4670169E+00 ( 12.708eV) - 0.4641350E+00 ( 12.630eV) - 0.4332606E+00 ( 11.790eV) - 0.4261158E+00 ( 11.595eV) - 0.4258754E+00 ( 11.589eV) - 0.4041841E+00 ( 10.998eV) - 0.3907246E+00 ( 10.632eV) - 0.3618634E+00 ( 9.847eV) - 0.3549036E+00 ( 9.657eV) - 0.3352906E+00 ( 9.124eV) - 0.3296192E+00 ( 8.969eV) - 0.3204200E+00 ( 8.719eV) - 0.3192728E+00 ( 8.688eV) - 0.3146526E+00 ( 8.562eV) - 0.3010362E+00 ( 8.192eV) - 0.2762599E+00 ( 7.517eV) - 0.2384865E+00 ( 6.490eV) - 0.2086195E+00 ( 5.677eV) - 0.2029831E+00 ( 5.523eV) - 0.1861332E+00 ( 5.065eV) - 0.1852246E+00 ( 5.040eV) - 0.1679749E+00 ( 4.571eV) - 0.1564682E+00 ( 4.258eV) - -0.5388652E-01 ( -1.466eV) - -0.8667484E-01 ( -2.359eV) - -0.1135358E+00 ( -3.089eV) - -0.1266087E+00 ( -3.445eV) - -0.1342470E+00 ( -3.653eV) - -0.1457552E+00 ( -3.966eV) - -0.1743503E+00 ( -4.744eV) - -0.2295660E+00 ( -6.247eV) - -0.2475248E+00 ( -6.736eV) - -0.2850616E+00 ( -7.757eV) - -0.3038254E+00 ( -8.268eV) - -0.3975704E+00 ( -10.819eV) - - Total PSPW energy : -0.2085113899E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00069 -0.00466 0.00067 ) - 2 Si ( 0.00069 0.00466 -0.00067 ) - 3 Si ( 0.00250 0.00446 0.00601 ) - 4 Si ( -0.00250 -0.00446 -0.00601 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00010 0.00018 0.00178 ) - 7 Mg ( 0.00010 -0.00018 -0.00178 ) - 8 O ( -0.00771 0.00777 -0.00578 ) - 9 O ( 0.00771 -0.00777 0.00578 ) - 10 O ( -0.00486 -0.00028 0.00185 ) - 11 O ( 0.00486 0.00028 -0.00185 ) - 12 O ( 0.00197 0.00995 -0.00033 ) - 13 O ( -0.00197 -0.00995 0.00033 ) - 14 O ( 0.00136 0.01670 -0.00504 ) - 15 O ( -0.00136 -0.01670 0.00504 ) - 16 O ( -0.00010 0.00252 0.00065 ) - 17 O ( 0.00010 -0.00252 -0.00065 ) - 18 O ( 0.00555 0.00089 -0.00014 ) - 19 O ( -0.00555 -0.00089 0.00014 ) - 20 H ( 0.00018 0.00495 -0.00050 ) - 21 H ( -0.00018 -0.00495 0.00050 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.384875E-01 - |F|/nion = 0.183274E-02 - max|Fatom|= 0.174925E-01 ( 0.900eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00085 0.00259 0.00300 ) - ( 0.00450 0.00033 -0.00044 ) - ( 0.00531 -0.00083 0.00480 ) - =================================================== - |S| = 0.94262E-02 - pressure = 0.143E-02 au - = 0.420E+00 Mbar - = 0.420E+02 GPa - = 0.415E+06 atm - - - dE/da = -0.00075 - dE/db = 0.00033 - dE/dc = 0.00425 - dE/dalpha = 0.00924 - dE/dbeta = -0.03583 - dE/dgamma = -0.02704 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306800E+01 - main loop : 0.886992E+01 - epilogue : 0.393419E-01 - total : 0.119773E+02 - cputime/step: 0.328516E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.612128E-01 0.226714E-02 - dot products : 0.946780E+00 0.350659E-01 - geodesic : 0.650679E+00 0.240992E-01 - ffm_dgemm : 0.132087E+00 0.489212E-02 - fmf_dgemm : 0.512208E+00 0.189707E-01 - m_diagonalize : 0.138943E-01 0.514604E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.954516E-01 0.353524E-02 - local pseudopotentials : 0.514126E-02 0.190417E-03 - non-local pseudopotentials : 0.131956E+01 0.488726E-01 - hartree potentials : 0.373936E-02 0.138495E-03 - ion-ion interaction : 0.153653E+01 0.569084E-01 - structure factors : 0.557816E-01 0.206599E-02 - phase factors : 0.560284E-04 0.207512E-05 - masking and packing : 0.154170E+00 0.570999E-02 - queue fft : 0.124266E+01 0.460246E-01 - queue fft (serial) : 0.686648E+00 0.254314E-01 - queue fft (message passing): 0.457654E+00 0.169501E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:25 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 134 -208.51138994 1.7D-03 0.18324 0.04679 0.00001 0.00002 7717.7 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.146 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.333 gamma= 88.758 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64251915 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115490E+03 -0.37828E-05 0.76136E-03 - 20 -0.2085115560E+03 -0.63685E-07 0.17173E-06 - 30 -0.2085115561E+03 -0.40318E-08 0.47761E-08 - 40 -0.2085115562E+03 -0.69218E-09 0.14972E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115562E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433228990E+02 ( 0.50692E+00/electron) - hartree energy : 0.4592980430E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249288481E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022922352E+03 ( -0.96330E+01/ion) - - kinetic (planewave) : 0.1473986452E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438015530E+03 ( -0.29959E+01/electron) - V_nl (planewave) : -0.3253332660E+01 ( -0.67778E-01/electron) - V_Coul (planewave) : 0.9185960860E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787107828E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8349218891E+00 - - orbital energies: - 0.7095198E+00 ( 19.307eV) - 0.6119449E+00 ( 16.652eV) - 0.5816506E+00 ( 15.828eV) - 0.5675770E+00 ( 15.445eV) - 0.5608156E+00 ( 15.261eV) - 0.5503187E+00 ( 14.975eV) - 0.5476696E+00 ( 14.903eV) - 0.5407523E+00 ( 14.715eV) - 0.5333506E+00 ( 14.513eV) - 0.5174249E+00 ( 14.080eV) - 0.5092178E+00 ( 13.857eV) - 0.4907852E+00 ( 13.355eV) - 0.4712331E+00 ( 12.823eV) - 0.4670662E+00 ( 12.710eV) - 0.4639566E+00 ( 12.625eV) - 0.4332442E+00 ( 11.789eV) - 0.4265734E+00 ( 11.608eV) - 0.4259608E+00 ( 11.591eV) - 0.4038401E+00 ( 10.989eV) - 0.3902804E+00 ( 10.620eV) - 0.3619754E+00 ( 9.850eV) - 0.3549382E+00 ( 9.658eV) - 0.3353926E+00 ( 9.127eV) - 0.3293409E+00 ( 8.962eV) - 0.3205534E+00 ( 8.723eV) - 0.3194395E+00 ( 8.692eV) - 0.3145959E+00 ( 8.561eV) - 0.3012293E+00 ( 8.197eV) - 0.2766850E+00 ( 7.529eV) - 0.2383272E+00 ( 6.485eV) - 0.2089245E+00 ( 5.685eV) - 0.2030561E+00 ( 5.525eV) - 0.1863182E+00 ( 5.070eV) - 0.1854140E+00 ( 5.045eV) - 0.1681408E+00 ( 4.575eV) - 0.1562566E+00 ( 4.252eV) - -0.5364340E-01 ( -1.460eV) - -0.8693867E-01 ( -2.366eV) - -0.1129283E+00 ( -3.073eV) - -0.1269172E+00 ( -3.454eV) - -0.1338147E+00 ( -3.641eV) - -0.1459316E+00 ( -3.971eV) - -0.1741019E+00 ( -4.738eV) - -0.2294493E+00 ( -6.244eV) - -0.2474781E+00 ( -6.734eV) - -0.2846980E+00 ( -7.747eV) - -0.3042684E+00 ( -8.280eV) - -0.3974549E+00 ( -10.815eV) - - Total PSPW energy : -0.2085115562E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307051E+01 - main loop : 0.125680E+02 - epilogue : 0.361791E-01 - total : 0.156746E+02 - cputime/step: 0.147858E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.102892E+00 0.121050E-02 - dot products : 0.236747E+01 0.278526E-01 - geodesic : 0.242231E+01 0.284978E-01 - ffm_dgemm : 0.449919E+00 0.529316E-02 - fmf_dgemm : 0.176616E+01 0.207784E-01 - m_diagonalize : 0.439861E-01 0.517483E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300775E+00 0.353853E-02 - local pseudopotentials : 0.571012E-03 0.671779E-05 - non-local pseudopotentials : 0.284952E+01 0.335238E-01 - hartree potentials : 0.114887E-01 0.135161E-03 - ion-ion interaction : 0.118186E+01 0.139042E-01 - structure factors : 0.913618E-01 0.107484E-02 - phase factors : 0.550747E-04 0.647938E-06 - masking and packing : 0.425995E+00 0.501171E-02 - queue fft : 0.397291E+01 0.467402E-01 - queue fft (serial) : 0.217146E+01 0.255466E-01 - queue fft (message passing): 0.149500E+01 0.175882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:41 2011 <<< - Line search: - step= 0.50 grad=-4.6D-04 hess= 2.6D-04 energy= -208.511556 mode=downhill - new step= 0.88 predicted energy= -208.511595 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.761 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252293 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115904E+03 -0.22114E-05 0.44555E-03 - 20 -0.2085115945E+03 -0.37216E-07 0.10031E-06 - 30 -0.2085115946E+03 -0.23199E-08 0.27869E-08 - 40 -0.2085115946E+03 -0.70338E-09 0.76889E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115946E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433873042E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595574421E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249251808E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022727765E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473996932E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438454122E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256325283E+01 ( -0.67840E-01/electron) - V_Coul (planewave) : 0.9191148842E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787071378E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348793686E+00 - - orbital energies: - 0.7096164E+00 ( 19.310eV) - 0.6124314E+00 ( 16.665eV) - 0.5820438E+00 ( 15.838eV) - 0.5678686E+00 ( 15.453eV) - 0.5609539E+00 ( 15.264eV) - 0.5500977E+00 ( 14.969eV) - 0.5477686E+00 ( 14.906eV) - 0.5406620E+00 ( 14.712eV) - 0.5336213E+00 ( 14.521eV) - 0.5173505E+00 ( 14.078eV) - 0.5092436E+00 ( 13.857eV) - 0.4908400E+00 ( 13.357eV) - 0.4715147E+00 ( 12.831eV) - 0.4670918E+00 ( 12.710eV) - 0.4638165E+00 ( 12.621eV) - 0.4332303E+00 ( 11.789eV) - 0.4269268E+00 ( 11.617eV) - 0.4260233E+00 ( 11.593eV) - 0.4035811E+00 ( 10.982eV) - 0.3899424E+00 ( 10.611eV) - 0.3620527E+00 ( 9.852eV) - 0.3549766E+00 ( 9.659eV) - 0.3354646E+00 ( 9.129eV) - 0.3291274E+00 ( 8.956eV) - 0.3206542E+00 ( 8.726eV) - 0.3195689E+00 ( 8.696eV) - 0.3145528E+00 ( 8.559eV) - 0.3013682E+00 ( 8.201eV) - 0.2770126E+00 ( 7.538eV) - 0.2382015E+00 ( 6.482eV) - 0.2091578E+00 ( 5.692eV) - 0.2031135E+00 ( 5.527eV) - 0.1864592E+00 ( 5.074eV) - 0.1855527E+00 ( 5.049eV) - 0.1682657E+00 ( 4.579eV) - 0.1560935E+00 ( 4.248eV) - -0.5345381E-01 ( -1.455eV) - -0.8714024E-01 ( -2.371eV) - -0.1124460E+00 ( -3.060eV) - -0.1271574E+00 ( -3.460eV) - -0.1334844E+00 ( -3.632eV) - -0.1460748E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293648E+00 ( -6.241eV) - -0.2474416E+00 ( -6.733eV) - -0.2844244E+00 ( -7.740eV) - -0.3046082E+00 ( -8.289eV) - -0.3973707E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115946E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307332E+01 - main loop : 0.120501E+02 - epilogue : 0.356119E-01 - total : 0.151590E+02 - cputime/step: 0.148766E+00 ( 81 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.980170E-01 0.121009E-02 - dot products : 0.227505E+01 0.280871E-01 - geodesic : 0.229790E+01 0.283692E-01 - ffm_dgemm : 0.424549E+00 0.524135E-02 - fmf_dgemm : 0.166526E+01 0.205588E-01 - m_diagonalize : 0.414324E-01 0.511511E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286409E+00 0.353591E-02 - local pseudopotentials : 0.545979E-03 0.674048E-05 - non-local pseudopotentials : 0.275269E+01 0.339838E-01 - hartree potentials : 0.109868E-01 0.135640E-03 - ion-ion interaction : 0.118221E+01 0.145952E-01 - structure factors : 0.895536E-01 0.110560E-02 - phase factors : 0.560284E-04 0.691708E-06 - masking and packing : 0.403612E+00 0.498286E-02 - queue fft : 0.377336E+01 0.465847E-01 - queue fft (serial) : 0.206231E+01 0.254606E-01 - queue fft (message passing): 0.141918E+01 0.175208E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:56 2011 <<< - - -------- - Step 135 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93933006 5.54686412 3.02111082 - 2 Si 14.0000 4.34964816 6.43928831 6.57840252 - 3 Si 14.0000 1.94041037 10.00583932 3.37612717 - 4 Si 14.0000 3.34856785 1.98031311 6.22338617 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19284095 9.29818313 8.72088229 - 7 Mg 12.0000 4.09613727 2.68796930 0.87863105 - 8 O 8.0000 0.11008210 8.31718378 1.61018692 - 9 O 8.0000 5.17889611 3.66896865 7.98932642 - 10 O 8.0000 3.46297934 7.28781803 3.37334544 - 11 O 8.0000 1.82599888 4.69833440 6.22616789 - 12 O 8.0000 0.51515678 5.97700983 9.51319910 - 13 O 8.0000 4.77382144 6.00914260 0.08631424 - 14 O 8.0000 1.25991169 2.18923469 2.37358119 - 15 O 8.0000 4.02906653 9.79691774 7.22593215 - 16 O 8.0000 4.56747742 11.37975706 3.52404995 - 17 O 8.0000 0.72150080 0.60639537 6.07546339 - 18 O 8.0000 0.09166353 7.81679282 5.59480955 - 19 O 8.0000 5.19731468 4.16935961 4.00470379 - 20 H 1.0000 5.50724891 9.36925846 4.82674458 - 21 H 1.0000 -0.21827070 2.61689397 4.77276875 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.761 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:56 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.761 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252293 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115946E+03 -0.31274E-09 0.35524E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115946E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433872996E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595574370E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249251794E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022727765E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473996916E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438454108E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256324724E+01 ( -0.67840E-01/electron) - V_Coul (planewave) : 0.9191148741E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787071359E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348793699E+00 - - orbital energies: - 0.7096164E+00 ( 19.310eV) - 0.6124314E+00 ( 16.665eV) - 0.5820438E+00 ( 15.838eV) - 0.5678686E+00 ( 15.453eV) - 0.5609539E+00 ( 15.264eV) - 0.5500977E+00 ( 14.969eV) - 0.5477686E+00 ( 14.906eV) - 0.5406620E+00 ( 14.712eV) - 0.5336213E+00 ( 14.521eV) - 0.5173505E+00 ( 14.078eV) - 0.5092436E+00 ( 13.857eV) - 0.4908400E+00 ( 13.357eV) - 0.4715147E+00 ( 12.831eV) - 0.4670918E+00 ( 12.710eV) - 0.4638164E+00 ( 12.621eV) - 0.4332303E+00 ( 11.789eV) - 0.4269268E+00 ( 11.617eV) - 0.4260233E+00 ( 11.593eV) - 0.4035811E+00 ( 10.982eV) - 0.3899424E+00 ( 10.611eV) - 0.3620526E+00 ( 9.852eV) - 0.3549766E+00 ( 9.659eV) - 0.3354646E+00 ( 9.129eV) - 0.3291273E+00 ( 8.956eV) - 0.3206542E+00 ( 8.726eV) - 0.3195689E+00 ( 8.696eV) - 0.3145528E+00 ( 8.559eV) - 0.3013682E+00 ( 8.201eV) - 0.2770126E+00 ( 7.538eV) - 0.2382015E+00 ( 6.482eV) - 0.2091578E+00 ( 5.692eV) - 0.2031134E+00 ( 5.527eV) - 0.1864592E+00 ( 5.074eV) - 0.1855527E+00 ( 5.049eV) - 0.1682657E+00 ( 4.579eV) - 0.1560935E+00 ( 4.248eV) - -0.5345378E-01 ( -1.455eV) - -0.8714026E-01 ( -2.371eV) - -0.1124460E+00 ( -3.060eV) - -0.1271574E+00 ( -3.460eV) - -0.1334844E+00 ( -3.632eV) - -0.1460748E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293648E+00 ( -6.241eV) - -0.2474417E+00 ( -6.733eV) - -0.2844244E+00 ( -7.740eV) - -0.3046081E+00 ( -8.289eV) - -0.3973707E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115946E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00054 -0.00438 0.00206 ) - 2 Si ( 0.00054 0.00438 -0.00206 ) - 3 Si ( 0.00093 0.00108 0.00494 ) - 4 Si ( -0.00093 -0.00108 -0.00494 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00106 -0.00128 0.00035 ) - 7 Mg ( -0.00106 0.00128 -0.00035 ) - 8 O ( -0.01143 0.01342 -0.00568 ) - 9 O ( 0.01143 -0.01342 0.00568 ) - 10 O ( -0.00344 0.00534 0.00038 ) - 11 O ( 0.00344 -0.00534 -0.00038 ) - 12 O ( 0.00058 0.00913 0.00170 ) - 13 O ( -0.00058 -0.00913 -0.00170 ) - 14 O ( 0.00204 0.01563 -0.00721 ) - 15 O ( -0.00204 -0.01563 0.00721 ) - 16 O ( 0.00126 0.00140 0.00050 ) - 17 O ( -0.00126 -0.00140 -0.00050 ) - 18 O ( 0.00204 0.00230 -0.00195 ) - 19 O ( -0.00204 -0.00230 0.00195 ) - 20 H ( 0.00137 0.00476 -0.00004 ) - 21 H ( -0.00137 -0.00476 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415967E-01 - |F|/nion = 0.198079E-02 - max|Fatom|= 0.185243E-01 ( 0.953eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00052 0.00386 0.00497 ) - ( 0.00663 0.00074 -0.00139 ) - ( 0.00840 -0.00181 0.00608 ) - =================================================== - |S| = 0.14042E-01 - pressure = 0.210E-02 au - = 0.618E+00 Mbar - = 0.618E+02 GPa - = 0.610E+06 atm - - - dE/da = -0.00038 - dE/db = 0.00074 - dE/dc = 0.00514 - dE/dalpha = 0.02004 - dE/dbeta = -0.05670 - dE/dgamma = -0.03938 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220461E+00 - main loop : 0.553117E+01 - epilogue : 0.357740E-01 - total : 0.578740E+01 - cputime/step: 0.138279E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.328815E-01 0.822037E-02 - dot products : 0.322766E+00 0.806914E-01 - geodesic : 0.412643E-01 0.103161E-01 - ffm_dgemm : 0.137792E-01 0.344479E-02 - fmf_dgemm : 0.376804E-01 0.942010E-02 - m_diagonalize : 0.247407E-02 0.618517E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141180E-01 0.352949E-02 - local pseudopotentials : 0.524473E-02 0.131118E-02 - non-local pseudopotentials : 0.530157E+00 0.132539E+00 - hartree potentials : 0.598669E-03 0.149667E-03 - ion-ion interaction : 0.124063E+01 0.310158E+00 - structure factors : 0.323305E-01 0.808263E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.437188E-01 0.109297E-01 - queue fft : 0.181980E+00 0.454950E-01 - queue fft (serial) : 0.100648E+00 0.251619E-01 - queue fft (message passing): 0.665884E-01 0.166471E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:02 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 135 -208.51159458 -2.0D-04 0.17149 0.05052 0.00065 0.00138 7754.4 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992642905953 47.99999999999998 7.3570940472222901E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.901 beta= 98.344 gamma= 88.783 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061568E+03 -0.37965E-06 0.44544E-04 - 20 -0.2085061576E+03 -0.11978E-07 0.20375E-07 - 30 -0.2085061577E+03 -0.87853E-09 0.70341E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061577E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433770823E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596072032E+02 ( 0.95752E+00/electron) - exc-corr energy : -0.5249242366E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022613710E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473887625E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438540459E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3247799953E+01 ( -0.67662E-01/electron) - V_Coul (planewave) : 0.9192144064E+02 ( 0.19150E+01/electron) - V_xc. (planewave) : -0.6787064904E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348740581E+00 - - orbital energies: - 0.7098983E+00 ( 19.317eV) - 0.6122434E+00 ( 16.660eV) - 0.5821215E+00 ( 15.840eV) - 0.5678664E+00 ( 15.453eV) - 0.5609226E+00 ( 15.264eV) - 0.5500814E+00 ( 14.969eV) - 0.5477609E+00 ( 14.905eV) - 0.5407134E+00 ( 14.714eV) - 0.5335580E+00 ( 14.519eV) - 0.5175197E+00 ( 14.083eV) - 0.5092013E+00 ( 13.856eV) - 0.4908604E+00 ( 13.357eV) - 0.4714024E+00 ( 12.828eV) - 0.4671533E+00 ( 12.712eV) - 0.4639876E+00 ( 12.626eV) - 0.4332242E+00 ( 11.789eV) - 0.4271726E+00 ( 11.624eV) - 0.4260162E+00 ( 11.593eV) - 0.4036223E+00 ( 10.983eV) - 0.3898752E+00 ( 10.609eV) - 0.3620371E+00 ( 9.852eV) - 0.3550133E+00 ( 9.660eV) - 0.3354138E+00 ( 9.127eV) - 0.3291704E+00 ( 8.957eV) - 0.3206320E+00 ( 8.725eV) - 0.3196771E+00 ( 8.699eV) - 0.3145412E+00 ( 8.559eV) - 0.3013483E+00 ( 8.200eV) - 0.2770226E+00 ( 7.538eV) - 0.2382270E+00 ( 6.483eV) - 0.2091743E+00 ( 5.692eV) - 0.2030556E+00 ( 5.525eV) - 0.1864032E+00 ( 5.072eV) - 0.1854447E+00 ( 5.046eV) - 0.1682223E+00 ( 4.578eV) - 0.1561064E+00 ( 4.248eV) - -0.5352849E-01 ( -1.457eV) - -0.8719361E-01 ( -2.373eV) - -0.1124346E+00 ( -3.060eV) - -0.1272824E+00 ( -3.464eV) - -0.1335761E+00 ( -3.635eV) - -0.1461006E+00 ( -3.976eV) - -0.1739491E+00 ( -4.733eV) - -0.2293921E+00 ( -6.242eV) - -0.2475079E+00 ( -6.735eV) - -0.2846407E+00 ( -7.746eV) - -0.3047571E+00 ( -8.293eV) - -0.3974735E+00 ( -10.816eV) - - Total PSPW energy : -0.2085061577E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308407E+01 - main loop : 0.101481E+02 - epilogue : 0.392461E-01 - total : 0.132714E+02 - cputime/step: 0.147074E+00 ( 69 evalulations, 30 linesearches) - - -Time spent doing total step - FFTs : 0.847044E-01 0.122760E-02 - dot products : 0.183733E+01 0.266280E-01 - geodesic : 0.188743E+01 0.273541E-01 - ffm_dgemm : 0.368036E+00 0.533385E-02 - fmf_dgemm : 0.150353E+01 0.217903E-01 - m_diagonalize : 0.357420E-01 0.518001E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.244618E+00 0.354519E-02 - local pseudopotentials : 0.538111E-03 0.779871E-05 - non-local pseudopotentials : 0.235831E+01 0.341784E-01 - hartree potentials : 0.946975E-02 0.137243E-03 - ion-ion interaction : 0.886637E+00 0.128498E-01 - structure factors : 0.711889E-01 0.103172E-02 - phase factors : 0.641346E-04 0.929487E-06 - masking and packing : 0.358871E+00 0.520104E-02 - queue fft : 0.328055E+01 0.475442E-01 - queue fft (serial) : 0.178499E+01 0.258695E-01 - queue fft (message passing): 0.124863E+01 0.180961E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:15 2011 <<< - Line search: - step= 0.90 grad=-1.0D-04 hess= 6.8D-03 energy= -208.506158 mode=bracket - new step= 0.01 predicted energy= -208.511595 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.762 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252310 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115944E+03 -0.46826E-06 0.45823E-04 - 20 -0.2085115953E+03 -0.13881E-07 0.27037E-07 - 30 -0.2085115954E+03 -0.96840E-09 0.79002E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115954E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433870171E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595581394E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249252362E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022726811E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473997147E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438455895E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256329720E+01 ( -0.67840E-01/electron) - V_Coul (planewave) : 0.9191162787E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787072159E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348795874E+00 - - orbital energies: - 0.7096182E+00 ( 19.310eV) - 0.6124306E+00 ( 16.665eV) - 0.5820442E+00 ( 15.838eV) - 0.5678683E+00 ( 15.453eV) - 0.5609539E+00 ( 15.264eV) - 0.5500980E+00 ( 14.969eV) - 0.5477674E+00 ( 14.906eV) - 0.5406612E+00 ( 14.712eV) - 0.5336217E+00 ( 14.521eV) - 0.5173510E+00 ( 14.078eV) - 0.5092433E+00 ( 13.857eV) - 0.4908401E+00 ( 13.357eV) - 0.4715129E+00 ( 12.831eV) - 0.4670923E+00 ( 12.710eV) - 0.4638164E+00 ( 12.621eV) - 0.4332306E+00 ( 11.789eV) - 0.4269275E+00 ( 11.617eV) - 0.4260228E+00 ( 11.593eV) - 0.4035811E+00 ( 10.982eV) - 0.3899417E+00 ( 10.611eV) - 0.3620526E+00 ( 9.852eV) - 0.3549764E+00 ( 9.659eV) - 0.3354641E+00 ( 9.129eV) - 0.3291272E+00 ( 8.956eV) - 0.3206546E+00 ( 8.726eV) - 0.3195686E+00 ( 8.696eV) - 0.3145521E+00 ( 8.559eV) - 0.3013672E+00 ( 8.201eV) - 0.2770127E+00 ( 7.538eV) - 0.2382011E+00 ( 6.482eV) - 0.2091572E+00 ( 5.692eV) - 0.2031123E+00 ( 5.527eV) - 0.1864588E+00 ( 5.074eV) - 0.1855516E+00 ( 5.049eV) - 0.1682652E+00 ( 4.579eV) - 0.1560929E+00 ( 4.248eV) - -0.5345406E-01 ( -1.455eV) - -0.8714132E-01 ( -2.371eV) - -0.1124455E+00 ( -3.060eV) - -0.1271583E+00 ( -3.460eV) - -0.1334849E+00 ( -3.632eV) - -0.1460749E+00 ( -3.975eV) - -0.1739148E+00 ( -4.733eV) - -0.2293649E+00 ( -6.241eV) - -0.2474420E+00 ( -6.733eV) - -0.2844259E+00 ( -7.740eV) - -0.3046089E+00 ( -8.289eV) - -0.3973713E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115954E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308825E+01 - main loop : 0.981661E+01 - epilogue : 0.362320E-01 - total : 0.129411E+02 - cputime/step: 0.148737E+00 ( 66 evalulations, 30 linesearches) - - -Time spent doing total step - FFTs : 0.798926E-01 0.121049E-02 - dot products : 0.186297E+01 0.282268E-01 - geodesic : 0.190341E+01 0.288395E-01 - ffm_dgemm : 0.363672E+00 0.551017E-02 - fmf_dgemm : 0.141163E+01 0.213884E-01 - m_diagonalize : 0.359538E-01 0.544754E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.233401E+00 0.353637E-02 - local pseudopotentials : 0.603914E-03 0.915022E-05 - non-local pseudopotentials : 0.224411E+01 0.340017E-01 - hartree potentials : 0.929141E-02 0.140779E-03 - ion-ion interaction : 0.886399E+00 0.134303E-01 - structure factors : 0.699451E-01 0.105977E-02 - phase factors : 0.522137E-04 0.791116E-06 - masking and packing : 0.330122E+00 0.500186E-02 - queue fft : 0.306926E+01 0.465040E-01 - queue fft (serial) : 0.168038E+01 0.254603E-01 - queue fft (message passing): 0.115110E+01 0.174410E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:28 2011 <<< - - -------- - Step 136 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93932017 5.54685692 3.02110710 - 2 Si 14.0000 4.34964789 6.43927477 6.57840369 - 3 Si 14.0000 1.94040767 10.00583167 3.37614207 - 4 Si 14.0000 3.34856040 1.98030003 6.22336871 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19283044 9.29817830 8.72088877 - 7 Mg 12.0000 4.09613762 2.68795339 0.87862201 - 8 O 8.0000 0.11007841 8.31718725 1.61019516 - 9 O 8.0000 5.17888965 3.66894445 7.98931563 - 10 O 8.0000 3.46297003 7.28780522 3.37334505 - 11 O 8.0000 1.82599803 4.69832647 6.22616574 - 12 O 8.0000 0.51514256 5.97700868 9.51319813 - 13 O 8.0000 4.77382551 6.00912301 0.08631266 - 14 O 8.0000 1.25990345 2.18923436 2.37358267 - 15 O 8.0000 4.02906461 9.79689733 7.22592812 - 16 O 8.0000 4.56747209 11.37974074 3.52404956 - 17 O 8.0000 0.72149597 0.60639095 6.07546123 - 18 O 8.0000 0.09165269 7.81679632 5.59479860 - 19 O 8.0000 5.19731537 4.16933538 4.00471218 - 20 H 1.0000 5.50724806 9.36924121 4.82674589 - 21 H 1.0000 -0.21827999 2.61689049 4.77276490 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.762 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:28 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.762 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252310 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115954E+03 -0.42523E-09 0.41150E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115954E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433870234E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595581459E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249252369E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022726811E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473997146E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438455903E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256329452E+01 ( -0.67840E-01/electron) - V_Coul (planewave) : 0.9191162918E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787072168E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348795830E+00 - - orbital energies: - 0.7096182E+00 ( 19.310eV) - 0.6124306E+00 ( 16.665eV) - 0.5820442E+00 ( 15.838eV) - 0.5678683E+00 ( 15.453eV) - 0.5609539E+00 ( 15.264eV) - 0.5500980E+00 ( 14.969eV) - 0.5477674E+00 ( 14.906eV) - 0.5406612E+00 ( 14.712eV) - 0.5336217E+00 ( 14.521eV) - 0.5173510E+00 ( 14.078eV) - 0.5092434E+00 ( 13.857eV) - 0.4908401E+00 ( 13.357eV) - 0.4715129E+00 ( 12.831eV) - 0.4670923E+00 ( 12.710eV) - 0.4638164E+00 ( 12.621eV) - 0.4332306E+00 ( 11.789eV) - 0.4269275E+00 ( 11.617eV) - 0.4260229E+00 ( 11.593eV) - 0.4035811E+00 ( 10.982eV) - 0.3899417E+00 ( 10.611eV) - 0.3620526E+00 ( 9.852eV) - 0.3549764E+00 ( 9.659eV) - 0.3354641E+00 ( 9.129eV) - 0.3291272E+00 ( 8.956eV) - 0.3206546E+00 ( 8.726eV) - 0.3195686E+00 ( 8.696eV) - 0.3145521E+00 ( 8.559eV) - 0.3013672E+00 ( 8.201eV) - 0.2770127E+00 ( 7.538eV) - 0.2382011E+00 ( 6.482eV) - 0.2091572E+00 ( 5.692eV) - 0.2031123E+00 ( 5.527eV) - 0.1864588E+00 ( 5.074eV) - 0.1855516E+00 ( 5.049eV) - 0.1682652E+00 ( 4.579eV) - 0.1560929E+00 ( 4.248eV) - -0.5345402E-01 ( -1.455eV) - -0.8714131E-01 ( -2.371eV) - -0.1124455E+00 ( -3.060eV) - -0.1271583E+00 ( -3.460eV) - -0.1334849E+00 ( -3.632eV) - -0.1460749E+00 ( -3.975eV) - -0.1739148E+00 ( -4.733eV) - -0.2293649E+00 ( -6.241eV) - -0.2474420E+00 ( -6.733eV) - -0.2844259E+00 ( -7.740eV) - -0.3046089E+00 ( -8.289eV) - -0.3973713E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115954E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00054 -0.00438 0.00205 ) - 2 Si ( 0.00054 0.00438 -0.00205 ) - 3 Si ( 0.00093 0.00108 0.00493 ) - 4 Si ( -0.00093 -0.00108 -0.00493 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00107 -0.00128 0.00035 ) - 7 Mg ( -0.00107 0.00128 -0.00035 ) - 8 O ( -0.01143 0.01342 -0.00569 ) - 9 O ( 0.01143 -0.01342 0.00569 ) - 10 O ( -0.00344 0.00534 0.00038 ) - 11 O ( 0.00344 -0.00534 -0.00038 ) - 12 O ( 0.00058 0.00913 0.00170 ) - 13 O ( -0.00058 -0.00913 -0.00170 ) - 14 O ( 0.00204 0.01562 -0.00720 ) - 15 O ( -0.00204 -0.01562 0.00720 ) - 16 O ( 0.00127 0.00140 0.00050 ) - 17 O ( -0.00127 -0.00140 -0.00050 ) - 18 O ( 0.00204 0.00229 -0.00194 ) - 19 O ( -0.00204 -0.00229 0.00194 ) - 20 H ( 0.00137 0.00476 -0.00004 ) - 21 H ( -0.00137 -0.00476 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415887E-01 - |F|/nion = 0.198042E-02 - max|Fatom|= 0.185238E-01 ( 0.953eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00052 0.00385 0.00497 ) - ( 0.00662 0.00074 -0.00139 ) - ( 0.00840 -0.00181 0.00608 ) - =================================================== - |S| = 0.14035E-01 - pressure = 0.210E-02 au - = 0.618E+00 Mbar - = 0.618E+02 GPa - = 0.610E+06 atm - - - dE/da = -0.00038 - dE/db = 0.00074 - dE/dc = 0.00514 - dE/dalpha = 0.02008 - dE/dbeta = -0.05669 - dE/dgamma = -0.03932 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221548E+00 - main loop : 0.554705E+01 - epilogue : 0.395381E-01 - total : 0.580813E+01 - cputime/step: 0.138676E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.353808E-01 0.884521E-02 - dot products : 0.308860E+00 0.772150E-01 - geodesic : 0.437496E-01 0.109374E-01 - ffm_dgemm : 0.144460E-01 0.361151E-02 - fmf_dgemm : 0.414362E-01 0.103590E-01 - m_diagonalize : 0.249600E-02 0.624001E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142024E-01 0.355059E-02 - local pseudopotentials : 0.516605E-02 0.129151E-02 - non-local pseudopotentials : 0.493414E+00 0.123353E+00 - hartree potentials : 0.571251E-03 0.142813E-03 - ion-ion interaction : 0.124153E+01 0.310383E+00 - structure factors : 0.318975E-01 0.797439E-02 - phase factors : 0.557899E-04 0.139475E-04 - masking and packing : 0.519609E-01 0.129902E-01 - queue fft : 0.195400E+00 0.488501E-01 - queue fft (serial) : 0.103748E+00 0.259370E-01 - queue fft (message passing): 0.771790E-01 0.192947E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:34 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 136 -208.51159535 -7.7D-07 0.17146 0.05051 0.00000 0.00000 7786.4 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992643018638 47.99999999999999 7.3569813622498259E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.140 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.354 gamma= 88.805 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254538 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061827E+03 -0.47312E-06 0.48750E-04 - 20 -0.2085061837E+03 -0.14522E-07 0.23642E-07 - 30 -0.2085061838E+03 -0.99244E-09 0.97683E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061838E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433793116E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596016662E+02 ( 0.95750E+00/electron) - exc-corr energy : -0.5249275492E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022622823E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473902927E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438537070E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3247898843E+01 ( -0.67665E-01/electron) - V_Coul (planewave) : 0.9192033324E+02 ( 0.19150E+01/electron) - V_xc. (planewave) : -0.6787108889E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348742599E+00 - - orbital energies: - 0.7099497E+00 ( 19.319eV) - 0.6122298E+00 ( 16.660eV) - 0.5821255E+00 ( 15.841eV) - 0.5678111E+00 ( 15.451eV) - 0.5609439E+00 ( 15.264eV) - 0.5501262E+00 ( 14.970eV) - 0.5477517E+00 ( 14.905eV) - 0.5407471E+00 ( 14.715eV) - 0.5336173E+00 ( 14.521eV) - 0.5174917E+00 ( 14.082eV) - 0.5091961E+00 ( 13.856eV) - 0.4908085E+00 ( 13.356eV) - 0.4713870E+00 ( 12.827eV) - 0.4671604E+00 ( 12.712eV) - 0.4640240E+00 ( 12.627eV) - 0.4332162E+00 ( 11.789eV) - 0.4271915E+00 ( 11.625eV) - 0.4260153E+00 ( 11.593eV) - 0.4036765E+00 ( 10.985eV) - 0.3899151E+00 ( 10.610eV) - 0.3620343E+00 ( 9.852eV) - 0.3550184E+00 ( 9.661eV) - 0.3353607E+00 ( 9.126eV) - 0.3291966E+00 ( 8.958eV) - 0.3206553E+00 ( 8.726eV) - 0.3196662E+00 ( 8.699eV) - 0.3145664E+00 ( 8.560eV) - 0.3013267E+00 ( 8.200eV) - 0.2770165E+00 ( 7.538eV) - 0.2382571E+00 ( 6.483eV) - 0.2091682E+00 ( 5.692eV) - 0.2030056E+00 ( 5.524eV) - 0.1863905E+00 ( 5.072eV) - 0.1854275E+00 ( 5.046eV) - 0.1682516E+00 ( 4.578eV) - 0.1560992E+00 ( 4.248eV) - -0.5348608E-01 ( -1.455eV) - -0.8719657E-01 ( -2.373eV) - -0.1124633E+00 ( -3.060eV) - -0.1272823E+00 ( -3.464eV) - -0.1336150E+00 ( -3.636eV) - -0.1460815E+00 ( -3.975eV) - -0.1739732E+00 ( -4.734eV) - -0.2293810E+00 ( -6.242eV) - -0.2475019E+00 ( -6.735eV) - -0.2846455E+00 ( -7.746eV) - -0.3047569E+00 ( -8.293eV) - -0.3974766E+00 ( -10.816eV) - - Total PSPW energy : -0.2085061838E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309192E+01 - main loop : 0.101204E+02 - epilogue : 0.358541E-01 - total : 0.132482E+02 - cputime/step: 0.148830E+00 ( 68 evalulations, 30 linesearches) - - -Time spent doing total step - FFTs : 0.821407E-01 0.120795E-02 - dot products : 0.188374E+01 0.277020E-01 - geodesic : 0.186335E+01 0.274023E-01 - ffm_dgemm : 0.355692E+00 0.523077E-02 - fmf_dgemm : 0.148801E+01 0.218825E-01 - m_diagonalize : 0.353799E-01 0.520292E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.240370E+00 0.353486E-02 - local pseudopotentials : 0.548840E-03 0.807117E-05 - non-local pseudopotentials : 0.247055E+01 0.363316E-01 - hartree potentials : 0.974655E-02 0.143332E-03 - ion-ion interaction : 0.887948E+00 0.130581E-01 - structure factors : 0.736802E-01 0.108353E-02 - phase factors : 0.681877E-04 0.100276E-05 - masking and packing : 0.333169E+00 0.489955E-02 - queue fft : 0.315610E+01 0.464132E-01 - queue fft (serial) : 0.173224E+01 0.254741E-01 - queue fft (message passing): 0.117636E+01 0.172995E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:47 2011 <<< - Line search: - step= 0.90 grad=-1.3D-04 hess= 6.8D-03 energy= -208.506184 mode=bracket - new step= 0.01 predicted energy= -208.511596 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.762 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252334 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115954E+03 -0.57399E-06 0.50365E-04 - 20 -0.2085115966E+03 -0.16783E-07 0.30952E-07 - 30 -0.2085115966E+03 -0.10916E-08 0.10952E-08 - 40 -0.2085115966E+03 -0.98142E-09 0.45842E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115966E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433869052E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595592044E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249253843E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022725702E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473997858E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438458468E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256347383E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9191184088E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787074195E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348797429E+00 - - orbital energies: - 0.7096206E+00 ( 19.310eV) - 0.6124300E+00 ( 16.665eV) - 0.5820449E+00 ( 15.838eV) - 0.5678679E+00 ( 15.453eV) - 0.5609545E+00 ( 15.264eV) - 0.5500993E+00 ( 14.969eV) - 0.5477663E+00 ( 14.906eV) - 0.5406608E+00 ( 14.712eV) - 0.5336230E+00 ( 14.521eV) - 0.5173516E+00 ( 14.078eV) - 0.5092432E+00 ( 13.857eV) - 0.4908400E+00 ( 13.357eV) - 0.4715106E+00 ( 12.831eV) - 0.4670931E+00 ( 12.710eV) - 0.4638170E+00 ( 12.621eV) - 0.4332310E+00 ( 11.789eV) - 0.4269289E+00 ( 11.617eV) - 0.4260225E+00 ( 11.593eV) - 0.4035820E+00 ( 10.982eV) - 0.3899415E+00 ( 10.611eV) - 0.3620529E+00 ( 9.852eV) - 0.3549765E+00 ( 9.659eV) - 0.3354630E+00 ( 9.128eV) - 0.3291275E+00 ( 8.956eV) - 0.3206558E+00 ( 8.726eV) - 0.3195682E+00 ( 8.696eV) - 0.3145517E+00 ( 8.559eV) - 0.3013660E+00 ( 8.201eV) - 0.2770130E+00 ( 7.538eV) - 0.2382012E+00 ( 6.482eV) - 0.2091564E+00 ( 5.691eV) - 0.2031105E+00 ( 5.527eV) - 0.1864582E+00 ( 5.074eV) - 0.1855503E+00 ( 5.049eV) - 0.1682649E+00 ( 4.579eV) - 0.1560921E+00 ( 4.248eV) - -0.5345384E-01 ( -1.455eV) - -0.8714200E-01 ( -2.371eV) - -0.1124450E+00 ( -3.060eV) - -0.1271593E+00 ( -3.460eV) - -0.1334857E+00 ( -3.632eV) - -0.1460746E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293645E+00 ( -6.241eV) - -0.2474421E+00 ( -6.733eV) - -0.2844277E+00 ( -7.740eV) - -0.3046098E+00 ( -8.289eV) - -0.3973719E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115966E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308688E+01 - main loop : 0.107635E+02 - epilogue : 0.351582E-01 - total : 0.138856E+02 - cputime/step: 0.151599E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.869296E-01 0.122436E-02 - dot products : 0.201346E+01 0.283586E-01 - geodesic : 0.200386E+01 0.282234E-01 - ffm_dgemm : 0.374095E+00 0.526894E-02 - fmf_dgemm : 0.146110E+01 0.205788E-01 - m_diagonalize : 0.368433E-01 0.518920E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250724E+00 0.353133E-02 - local pseudopotentials : 0.614882E-03 0.866030E-05 - non-local pseudopotentials : 0.247042E+01 0.347946E-01 - hartree potentials : 0.979614E-02 0.137974E-03 - ion-ion interaction : 0.118114E+01 0.166357E-01 - structure factors : 0.854940E-01 0.120414E-02 - phase factors : 0.531673E-04 0.748836E-06 - masking and packing : 0.354546E+00 0.499361E-02 - queue fft : 0.329409E+01 0.463957E-01 - queue fft (serial) : 0.180654E+01 0.254442E-01 - queue fft (message passing): 0.123170E+01 0.173478E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:01 2011 <<< - - -------- - Step 137 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93930339 5.54684348 3.02110195 - 2 Si 14.0000 4.34963778 6.43923807 6.57840298 - 3 Si 14.0000 1.94039958 10.00581303 3.37615934 - 4 Si 14.0000 3.34854159 1.98026852 6.22334559 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19280371 9.29816459 8.72089389 - 7 Mg 12.0000 4.09613746 2.68791697 0.87861103 - 8 O 8.0000 0.11007091 8.31719074 1.61020529 - 9 O 8.0000 5.17887026 3.66889081 7.98929963 - 10 O 8.0000 3.46295377 7.28777432 3.37334357 - 11 O 8.0000 1.82598740 4.69830724 6.22616136 - 12 O 8.0000 0.51510991 5.97700283 9.51319459 - 13 O 8.0000 4.77383126 6.00907872 0.08631033 - 14 O 8.0000 1.25988952 2.18922786 2.37358355 - 15 O 8.0000 4.02905165 9.79685369 7.22592137 - 16 O 8.0000 4.56746062 11.37970039 3.52404841 - 17 O 8.0000 0.72148055 0.60638116 6.07545651 - 18 O 8.0000 0.09163011 7.81679883 5.59478323 - 19 O 8.0000 5.19731106 4.16928272 4.00472170 - 20 H 1.0000 5.50724066 9.36919593 4.82674642 - 21 H 1.0000 -0.21829949 2.61688562 4.77275850 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.762 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:01 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.600 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.334 gamma= 88.762 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252334 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115966E+03 -0.37620E-09 0.40991E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115966E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433869119E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595592113E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249253852E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022725702E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473997864E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438458476E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256347783E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9191184226E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787074206E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348797391E+00 - - orbital energies: - 0.7096206E+00 ( 19.310eV) - 0.6124300E+00 ( 16.665eV) - 0.5820449E+00 ( 15.838eV) - 0.5678679E+00 ( 15.453eV) - 0.5609545E+00 ( 15.264eV) - 0.5500993E+00 ( 14.969eV) - 0.5477663E+00 ( 14.906eV) - 0.5406608E+00 ( 14.712eV) - 0.5336230E+00 ( 14.521eV) - 0.5173516E+00 ( 14.078eV) - 0.5092432E+00 ( 13.857eV) - 0.4908400E+00 ( 13.357eV) - 0.4715106E+00 ( 12.831eV) - 0.4670931E+00 ( 12.710eV) - 0.4638171E+00 ( 12.621eV) - 0.4332310E+00 ( 11.789eV) - 0.4269289E+00 ( 11.617eV) - 0.4260225E+00 ( 11.593eV) - 0.4035821E+00 ( 10.982eV) - 0.3899415E+00 ( 10.611eV) - 0.3620529E+00 ( 9.852eV) - 0.3549765E+00 ( 9.659eV) - 0.3354630E+00 ( 9.128eV) - 0.3291276E+00 ( 8.956eV) - 0.3206558E+00 ( 8.726eV) - 0.3195682E+00 ( 8.696eV) - 0.3145517E+00 ( 8.559eV) - 0.3013660E+00 ( 8.201eV) - 0.2770130E+00 ( 7.538eV) - 0.2382012E+00 ( 6.482eV) - 0.2091564E+00 ( 5.691eV) - 0.2031105E+00 ( 5.527eV) - 0.1864582E+00 ( 5.074eV) - 0.1855503E+00 ( 5.049eV) - 0.1682649E+00 ( 4.579eV) - 0.1560921E+00 ( 4.248eV) - -0.5345381E-01 ( -1.455eV) - -0.8714198E-01 ( -2.371eV) - -0.1124450E+00 ( -3.060eV) - -0.1271592E+00 ( -3.460eV) - -0.1334857E+00 ( -3.632eV) - -0.1460746E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293645E+00 ( -6.241eV) - -0.2474421E+00 ( -6.733eV) - -0.2844277E+00 ( -7.740eV) - -0.3046098E+00 ( -8.289eV) - -0.3973719E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115966E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00054 -0.00438 0.00205 ) - 2 Si ( 0.00054 0.00438 -0.00205 ) - 3 Si ( 0.00093 0.00108 0.00493 ) - 4 Si ( -0.00093 -0.00108 -0.00493 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00107 -0.00128 0.00035 ) - 7 Mg ( -0.00107 0.00128 -0.00035 ) - 8 O ( -0.01143 0.01341 -0.00569 ) - 9 O ( 0.01143 -0.01341 0.00569 ) - 10 O ( -0.00344 0.00534 0.00038 ) - 11 O ( 0.00344 -0.00534 -0.00038 ) - 12 O ( 0.00058 0.00912 0.00170 ) - 13 O ( -0.00058 -0.00912 -0.00170 ) - 14 O ( 0.00205 0.01562 -0.00721 ) - 15 O ( -0.00205 -0.01562 0.00721 ) - 16 O ( 0.00127 0.00140 0.00050 ) - 17 O ( -0.00127 -0.00140 -0.00050 ) - 18 O ( 0.00205 0.00228 -0.00193 ) - 19 O ( -0.00205 -0.00228 0.00193 ) - 20 H ( 0.00137 0.00476 -0.00004 ) - 21 H ( -0.00137 -0.00476 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415786E-01 - |F|/nion = 0.197993E-02 - max|Fatom|= 0.185190E-01 ( 0.952eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00053 0.00384 0.00497 ) - ( 0.00660 0.00074 -0.00140 ) - ( 0.00839 -0.00181 0.00608 ) - =================================================== - |S| = 0.14014E-01 - pressure = 0.210E-02 au - = 0.617E+00 Mbar - = 0.617E+02 GPa - = 0.609E+06 atm - - - dE/da = -0.00038 - dE/db = 0.00074 - dE/dc = 0.00513 - dE/dalpha = 0.02010 - dE/dbeta = -0.05665 - dE/dgamma = -0.03918 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220457E+00 - main loop : 0.552852E+01 - epilogue : 0.380321E-01 - total : 0.578701E+01 - cputime/step: 0.138213E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.339198E-01 0.847995E-02 - dot products : 0.320591E+00 0.801479E-01 - geodesic : 0.415087E-01 0.103772E-01 - ffm_dgemm : 0.138459E-01 0.346148E-02 - fmf_dgemm : 0.381672E-01 0.954181E-02 - m_diagonalize : 0.251818E-02 0.629544E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141399E-01 0.353497E-02 - local pseudopotentials : 0.497794E-02 0.124449E-02 - non-local pseudopotentials : 0.526014E+00 0.131503E+00 - hartree potentials : 0.560999E-03 0.140250E-03 - ion-ion interaction : 0.124169E+01 0.310422E+00 - structure factors : 0.318372E-01 0.795931E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.457082E-01 0.114270E-01 - queue fft : 0.180842E+00 0.452106E-01 - queue fft (serial) : 0.100342E+00 0.250854E-01 - queue fft (message passing): 0.660543E-01 0.165136E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:07 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 137 -208.51159661 -1.3D-06 0.17147 0.05049 0.00000 0.00001 7819.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992643387435 48.00000000000000 7.3566125649904279E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.140 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.357 gamma= 88.810 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254825 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061964E+03 -0.54643E-06 0.58434E-04 - 20 -0.2085061975E+03 -0.16381E-07 0.27021E-07 - 30 -0.2085061975E+03 -0.11316E-08 0.11452E-08 - 40 -0.2085061975E+03 -0.85019E-09 0.44768E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061975E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433781489E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596132512E+02 ( 0.95753E+00/electron) - exc-corr energy : -0.5249292312E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022610837E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473911301E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438565044E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248141623E+01 ( -0.67670E-01/electron) - V_Coul (planewave) : 0.9192265023E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787131948E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348759870E+00 - - orbital energies: - 0.7099799E+00 ( 19.320eV) - 0.6122229E+00 ( 16.660eV) - 0.5821332E+00 ( 15.841eV) - 0.5678071E+00 ( 15.451eV) - 0.5609510E+00 ( 15.264eV) - 0.5501400E+00 ( 14.970eV) - 0.5477387E+00 ( 14.905eV) - 0.5407436E+00 ( 14.714eV) - 0.5336310E+00 ( 14.521eV) - 0.5174990E+00 ( 14.082eV) - 0.5091943E+00 ( 13.856eV) - 0.4908075E+00 ( 13.356eV) - 0.4713634E+00 ( 12.827eV) - 0.4671697E+00 ( 12.712eV) - 0.4640302E+00 ( 12.627eV) - 0.4332209E+00 ( 11.789eV) - 0.4272074E+00 ( 11.625eV) - 0.4260112E+00 ( 11.592eV) - 0.4036867E+00 ( 10.985eV) - 0.3899118E+00 ( 10.610eV) - 0.3620373E+00 ( 9.852eV) - 0.3550195E+00 ( 9.661eV) - 0.3353487E+00 ( 9.125eV) - 0.3292012E+00 ( 8.958eV) - 0.3206685E+00 ( 8.726eV) - 0.3196621E+00 ( 8.699eV) - 0.3145618E+00 ( 8.560eV) - 0.3013124E+00 ( 8.199eV) - 0.2770201E+00 ( 7.538eV) - 0.2382583E+00 ( 6.483eV) - 0.2091589E+00 ( 5.692eV) - 0.2029862E+00 ( 5.524eV) - 0.1863844E+00 ( 5.072eV) - 0.1854131E+00 ( 5.045eV) - 0.1682477E+00 ( 4.578eV) - 0.1560879E+00 ( 4.247eV) - -0.5348621E-01 ( -1.455eV) - -0.8720340E-01 ( -2.373eV) - -0.1124562E+00 ( -3.060eV) - -0.1272925E+00 ( -3.464eV) - -0.1336232E+00 ( -3.636eV) - -0.1460774E+00 ( -3.975eV) - -0.1739729E+00 ( -4.734eV) - -0.2293771E+00 ( -6.242eV) - -0.2475029E+00 ( -6.735eV) - -0.2846644E+00 ( -7.746eV) - -0.3047697E+00 ( -8.293eV) - -0.3974842E+00 ( -10.816eV) - - Total PSPW energy : -0.2085061975E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308193E+01 - main loop : 0.108550E+02 - epilogue : 0.379088E-01 - total : 0.139749E+02 - cputime/step: 0.150765E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.895851E-01 0.124424E-02 - dot products : 0.189699E+01 0.263471E-01 - geodesic : 0.193597E+01 0.268885E-01 - ffm_dgemm : 0.383170E+00 0.532180E-02 - fmf_dgemm : 0.155075E+01 0.215382E-01 - m_diagonalize : 0.371056E-01 0.515355E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255133E+00 0.354351E-02 - local pseudopotentials : 0.605822E-03 0.841419E-05 - non-local pseudopotentials : 0.247523E+01 0.343781E-01 - hartree potentials : 0.952506E-02 0.132293E-03 - ion-ion interaction : 0.118273E+01 0.164268E-01 - structure factors : 0.845428E-01 0.117420E-02 - phase factors : 0.619888E-04 0.860956E-06 - masking and packing : 0.385737E+00 0.535746E-02 - queue fft : 0.345670E+01 0.480097E-01 - queue fft (serial) : 0.187450E+01 0.260348E-01 - queue fft (message passing): 0.132457E+01 0.183968E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:21 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506198 mode=bracket - new step= 0.01 predicted energy= -208.511597 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.335 gamma= 88.763 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252363 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115968E+03 -0.65934E-06 0.59856E-04 - 20 -0.2085115981E+03 -0.18901E-07 0.34997E-07 - 30 -0.2085115981E+03 -0.12569E-08 0.12838E-08 - 40 -0.2085115982E+03 -0.73361E-09 0.16578E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115982E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433867671E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595605059E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249255693E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022724347E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473998750E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438461613E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256370817E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9191210118E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787076732E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348799366E+00 - - orbital energies: - 0.7096238E+00 ( 19.310eV) - 0.6124291E+00 ( 16.665eV) - 0.5820457E+00 ( 15.838eV) - 0.5678674E+00 ( 15.453eV) - 0.5609553E+00 ( 15.264eV) - 0.5501008E+00 ( 14.969eV) - 0.5477649E+00 ( 14.906eV) - 0.5406604E+00 ( 14.712eV) - 0.5336245E+00 ( 14.521eV) - 0.5173523E+00 ( 14.078eV) - 0.5092430E+00 ( 13.857eV) - 0.4908399E+00 ( 13.357eV) - 0.4715078E+00 ( 12.830eV) - 0.4670941E+00 ( 12.710eV) - 0.4638179E+00 ( 12.621eV) - 0.4332314E+00 ( 11.789eV) - 0.4269306E+00 ( 11.617eV) - 0.4260221E+00 ( 11.593eV) - 0.4035832E+00 ( 10.982eV) - 0.3899412E+00 ( 10.611eV) - 0.3620531E+00 ( 9.852eV) - 0.3549766E+00 ( 9.659eV) - 0.3354616E+00 ( 9.128eV) - 0.3291280E+00 ( 8.956eV) - 0.3206573E+00 ( 8.726eV) - 0.3195677E+00 ( 8.696eV) - 0.3145512E+00 ( 8.559eV) - 0.3013644E+00 ( 8.201eV) - 0.2770133E+00 ( 7.538eV) - 0.2382013E+00 ( 6.482eV) - 0.2091554E+00 ( 5.691eV) - 0.2031084E+00 ( 5.527eV) - 0.1864575E+00 ( 5.074eV) - 0.1855487E+00 ( 5.049eV) - 0.1682645E+00 ( 4.579eV) - 0.1560909E+00 ( 4.247eV) - -0.5345368E-01 ( -1.455eV) - -0.8714278E-01 ( -2.371eV) - -0.1124443E+00 ( -3.060eV) - -0.1271604E+00 ( -3.460eV) - -0.1334867E+00 ( -3.632eV) - -0.1460741E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293641E+00 ( -6.241eV) - -0.2474422E+00 ( -6.733eV) - -0.2844298E+00 ( -7.740eV) - -0.3046111E+00 ( -8.289eV) - -0.3973727E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115982E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308336E+01 - main loop : 0.110454E+02 - epilogue : 0.357001E-01 - total : 0.141645E+02 - cputime/step: 0.151307E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.887222E-01 0.121537E-02 - dot products : 0.208809E+01 0.286040E-01 - geodesic : 0.205001E+01 0.280823E-01 - ffm_dgemm : 0.384773E+00 0.527086E-02 - fmf_dgemm : 0.149650E+01 0.205000E-01 - m_diagonalize : 0.379975E-01 0.520513E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257955E+00 0.353363E-02 - local pseudopotentials : 0.621080E-03 0.850795E-05 - non-local pseudopotentials : 0.257758E+01 0.353093E-01 - hartree potentials : 0.101647E-01 0.139243E-03 - ion-ion interaction : 0.118208E+01 0.161928E-01 - structure factors : 0.875244E-01 0.119896E-02 - phase factors : 0.529289E-04 0.725054E-06 - masking and packing : 0.356314E+00 0.488101E-02 - queue fft : 0.336522E+01 0.460988E-01 - queue fft (serial) : 0.184966E+01 0.253379E-01 - queue fft (message passing): 0.125046E+01 0.171296E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:35 2011 <<< - - -------- - Step 138 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93928276 5.54682698 3.02109561 - 2 Si 14.0000 4.34962534 6.43919313 6.57840211 - 3 Si 14.0000 1.94038959 10.00579011 3.37618056 - 4 Si 14.0000 3.34851851 1.98023000 6.22331716 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19277086 9.29814779 8.72090017 - 7 Mg 12.0000 4.09613724 2.68787231 0.87859755 - 8 O 8.0000 0.11006168 8.31719501 1.61021770 - 9 O 8.0000 5.17884642 3.66882510 7.98928001 - 10 O 8.0000 3.46293381 7.28773643 3.37334172 - 11 O 8.0000 1.82597429 4.69828368 6.22615600 - 12 O 8.0000 0.51506975 5.97699566 9.51319021 - 13 O 8.0000 4.77383834 6.00902445 0.08630751 - 14 O 8.0000 1.25987245 2.18921992 2.37358466 - 15 O 8.0000 4.02903565 9.79680018 7.22591305 - 16 O 8.0000 4.56744654 11.37965091 3.52404695 - 17 O 8.0000 0.72146155 0.60636919 6.07545076 - 18 O 8.0000 0.09160237 7.81680193 5.59476437 - 19 O 8.0000 5.19730573 4.16921817 4.00473335 - 20 H 1.0000 5.50723153 9.36914049 4.82674706 - 21 H 1.0000 -0.21832343 2.61687961 4.77275066 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.335 gamma= 88.763 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:35 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.431 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.335 gamma= 88.763 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252363 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115982E+03 -0.32239E-09 0.32686E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115982E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433867713E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595605103E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249255703E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022724347E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473998756E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438461618E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256371323E+01 ( -0.67841E-01/electron) - V_Coul (planewave) : 0.9191210206E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787076744E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348799344E+00 - - orbital energies: - 0.7096238E+00 ( 19.310eV) - 0.6124291E+00 ( 16.665eV) - 0.5820457E+00 ( 15.838eV) - 0.5678674E+00 ( 15.453eV) - 0.5609553E+00 ( 15.264eV) - 0.5501008E+00 ( 14.969eV) - 0.5477649E+00 ( 14.906eV) - 0.5406604E+00 ( 14.712eV) - 0.5336245E+00 ( 14.521eV) - 0.5173523E+00 ( 14.078eV) - 0.5092430E+00 ( 13.857eV) - 0.4908399E+00 ( 13.357eV) - 0.4715078E+00 ( 12.830eV) - 0.4670941E+00 ( 12.710eV) - 0.4638179E+00 ( 12.621eV) - 0.4332315E+00 ( 11.789eV) - 0.4269306E+00 ( 11.617eV) - 0.4260221E+00 ( 11.593eV) - 0.4035832E+00 ( 10.982eV) - 0.3899412E+00 ( 10.611eV) - 0.3620531E+00 ( 9.852eV) - 0.3549766E+00 ( 9.659eV) - 0.3354616E+00 ( 9.128eV) - 0.3291280E+00 ( 8.956eV) - 0.3206573E+00 ( 8.726eV) - 0.3195678E+00 ( 8.696eV) - 0.3145512E+00 ( 8.559eV) - 0.3013644E+00 ( 8.201eV) - 0.2770133E+00 ( 7.538eV) - 0.2382013E+00 ( 6.482eV) - 0.2091554E+00 ( 5.691eV) - 0.2031084E+00 ( 5.527eV) - 0.1864575E+00 ( 5.074eV) - 0.1855487E+00 ( 5.049eV) - 0.1682645E+00 ( 4.579eV) - 0.1560909E+00 ( 4.247eV) - -0.5345367E-01 ( -1.455eV) - -0.8714276E-01 ( -2.371eV) - -0.1124443E+00 ( -3.060eV) - -0.1271604E+00 ( -3.460eV) - -0.1334867E+00 ( -3.632eV) - -0.1460741E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293641E+00 ( -6.241eV) - -0.2474422E+00 ( -6.733eV) - -0.2844298E+00 ( -7.740eV) - -0.3046111E+00 ( -8.289eV) - -0.3973727E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115982E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00054 -0.00438 0.00205 ) - 2 Si ( 0.00054 0.00438 -0.00205 ) - 3 Si ( 0.00092 0.00107 0.00492 ) - 4 Si ( -0.00092 -0.00107 -0.00492 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00107 -0.00128 0.00035 ) - 7 Mg ( -0.00107 0.00128 -0.00035 ) - 8 O ( -0.01143 0.01341 -0.00569 ) - 9 O ( 0.01143 -0.01341 0.00569 ) - 10 O ( -0.00343 0.00533 0.00037 ) - 11 O ( 0.00343 -0.00533 -0.00037 ) - 12 O ( 0.00058 0.00912 0.00169 ) - 13 O ( -0.00058 -0.00912 -0.00169 ) - 14 O ( 0.00205 0.01562 -0.00721 ) - 15 O ( -0.00205 -0.01562 0.00721 ) - 16 O ( 0.00127 0.00140 0.00049 ) - 17 O ( -0.00127 -0.00140 -0.00049 ) - 18 O ( 0.00206 0.00227 -0.00192 ) - 19 O ( -0.00206 -0.00227 0.00192 ) - 20 H ( 0.00137 0.00476 -0.00004 ) - 21 H ( -0.00137 -0.00476 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415664E-01 - |F|/nion = 0.197935E-02 - max|Fatom|= 0.185129E-01 ( 0.952eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00053 0.00382 0.00496 ) - ( 0.00657 0.00074 -0.00140 ) - ( 0.00838 -0.00181 0.00607 ) - =================================================== - |S| = 0.13990E-01 - pressure = 0.209E-02 au - = 0.616E+00 Mbar - = 0.616E+02 GPa - = 0.608E+06 atm - - - dE/da = -0.00039 - dE/db = 0.00074 - dE/dc = 0.00513 - dE/dalpha = 0.02012 - dE/dbeta = -0.05660 - dE/dgamma = -0.03900 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221222E+00 - main loop : 0.555369E+01 - epilogue : 0.394280E-01 - total : 0.581434E+01 - cputime/step: 0.138842E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342588E-01 0.856471E-02 - dot products : 0.317501E+00 0.793753E-01 - geodesic : 0.418463E-01 0.104616E-01 - ffm_dgemm : 0.134857E-01 0.337142E-02 - fmf_dgemm : 0.383828E-01 0.959569E-02 - m_diagonalize : 0.239015E-02 0.597537E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141790E-01 0.354475E-02 - local pseudopotentials : 0.506473E-02 0.126618E-02 - non-local pseudopotentials : 0.525487E+00 0.131372E+00 - hartree potentials : 0.576973E-03 0.144243E-03 - ion-ion interaction : 0.124140E+01 0.310350E+00 - structure factors : 0.321672E-01 0.804180E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.471501E-01 0.117875E-01 - queue fft : 0.182803E+00 0.457007E-01 - queue fft (serial) : 0.101077E+00 0.252692E-01 - queue fft (message passing): 0.670822E-01 0.167705E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:41 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 138 -208.51159815 -1.5D-06 0.17147 0.05047 0.00000 0.00001 7853.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992643835873 47.99999999999999 7.3561641265484923E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.140 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.357 gamma= 88.810 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254869 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061976E+03 -0.54405E-06 0.57961E-04 - 20 -0.2085061987E+03 -0.16382E-07 0.26848E-07 - 30 -0.2085061988E+03 -0.11322E-08 0.11532E-08 - 40 -0.2085061988E+03 -0.84509E-09 0.44712E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061988E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433783959E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596146331E+02 ( 0.95753E+00/electron) - exc-corr energy : -0.5249293425E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022609759E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473911925E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438567788E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248165660E+01 ( -0.67670E-01/electron) - V_Coul (planewave) : 0.9192292663E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787133506E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348758892E+00 - - orbital energies: - 0.7099831E+00 ( 19.320eV) - 0.6122237E+00 ( 16.660eV) - 0.5821349E+00 ( 15.841eV) - 0.5678077E+00 ( 15.451eV) - 0.5609521E+00 ( 15.264eV) - 0.5501409E+00 ( 14.970eV) - 0.5477381E+00 ( 14.905eV) - 0.5407435E+00 ( 14.714eV) - 0.5336329E+00 ( 14.521eV) - 0.5174997E+00 ( 14.082eV) - 0.5091945E+00 ( 13.856eV) - 0.4908075E+00 ( 13.356eV) - 0.4713626E+00 ( 12.827eV) - 0.4671709E+00 ( 12.712eV) - 0.4640306E+00 ( 12.627eV) - 0.4332215E+00 ( 11.789eV) - 0.4272092E+00 ( 11.625eV) - 0.4260113E+00 ( 11.592eV) - 0.4036874E+00 ( 10.985eV) - 0.3899108E+00 ( 10.610eV) - 0.3620379E+00 ( 9.852eV) - 0.3550198E+00 ( 9.661eV) - 0.3353480E+00 ( 9.125eV) - 0.3292011E+00 ( 8.958eV) - 0.3206698E+00 ( 8.726eV) - 0.3196622E+00 ( 8.699eV) - 0.3145613E+00 ( 8.560eV) - 0.3013120E+00 ( 8.199eV) - 0.2770212E+00 ( 7.538eV) - 0.2382583E+00 ( 6.483eV) - 0.2091586E+00 ( 5.692eV) - 0.2029849E+00 ( 5.524eV) - 0.1863846E+00 ( 5.072eV) - 0.1854125E+00 ( 5.045eV) - 0.1682476E+00 ( 4.578eV) - 0.1560870E+00 ( 4.247eV) - -0.5348569E-01 ( -1.455eV) - -0.8720413E-01 ( -2.373eV) - -0.1124547E+00 ( -3.060eV) - -0.1272935E+00 ( -3.464eV) - -0.1336228E+00 ( -3.636eV) - -0.1460772E+00 ( -3.975eV) - -0.1739722E+00 ( -4.734eV) - -0.2293766E+00 ( -6.242eV) - -0.2475023E+00 ( -6.735eV) - -0.2846654E+00 ( -7.746eV) - -0.3047707E+00 ( -8.293eV) - -0.3974844E+00 ( -10.816eV) - - Total PSPW energy : -0.2085061988E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308685E+01 - main loop : 0.109310E+02 - epilogue : 0.360689E-01 - total : 0.140539E+02 - cputime/step: 0.151820E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.871787E-01 0.121082E-02 - dot products : 0.197166E+01 0.273841E-01 - geodesic : 0.191526E+01 0.266008E-01 - ffm_dgemm : 0.369943E+00 0.513810E-02 - fmf_dgemm : 0.154322E+01 0.214335E-01 - m_diagonalize : 0.364528E-01 0.506288E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255094E+00 0.354297E-02 - local pseudopotentials : 0.538111E-03 0.747376E-05 - non-local pseudopotentials : 0.265190E+01 0.368320E-01 - hartree potentials : 0.100479E-01 0.139554E-03 - ion-ion interaction : 0.118166E+01 0.164119E-01 - structure factors : 0.878506E-01 0.122015E-02 - phase factors : 0.660419E-04 0.917249E-06 - masking and packing : 0.358110E+00 0.497376E-02 - queue fft : 0.336611E+01 0.467515E-01 - queue fft (serial) : 0.184444E+01 0.256172E-01 - queue fft (message passing): 0.126050E+01 0.175070E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:55 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506199 mode=bracket - new step= 0.01 predicted energy= -208.511599 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.335 gamma= 88.763 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252392 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115983E+03 -0.65674E-06 0.59394E-04 - 20 -0.2085115996E+03 -0.18815E-07 0.34848E-07 - 30 -0.2085115997E+03 -0.12499E-08 0.12741E-08 - 40 -0.2085115997E+03 -0.96409E-09 0.52068E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115997E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433865921E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595617594E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249257497E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022723001E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473999661E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438464675E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256399182E+01 ( -0.67842E-01/electron) - V_Coul (planewave) : 0.9191235187E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787079209E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348801573E+00 - - orbital energies: - 0.7096271E+00 ( 19.310eV) - 0.6124283E+00 ( 16.665eV) - 0.5820465E+00 ( 15.838eV) - 0.5678669E+00 ( 15.453eV) - 0.5609560E+00 ( 15.265eV) - 0.5501022E+00 ( 14.969eV) - 0.5477633E+00 ( 14.906eV) - 0.5406599E+00 ( 14.712eV) - 0.5336259E+00 ( 14.521eV) - 0.5173531E+00 ( 14.078eV) - 0.5092427E+00 ( 13.857eV) - 0.4908398E+00 ( 13.357eV) - 0.4715050E+00 ( 12.830eV) - 0.4670951E+00 ( 12.710eV) - 0.4638186E+00 ( 12.621eV) - 0.4332320E+00 ( 11.789eV) - 0.4269323E+00 ( 11.618eV) - 0.4260216E+00 ( 11.593eV) - 0.4035842E+00 ( 10.982eV) - 0.3899408E+00 ( 10.611eV) - 0.3620535E+00 ( 9.852eV) - 0.3549767E+00 ( 9.659eV) - 0.3354603E+00 ( 9.128eV) - 0.3291285E+00 ( 8.956eV) - 0.3206587E+00 ( 8.726eV) - 0.3195673E+00 ( 8.696eV) - 0.3145506E+00 ( 8.559eV) - 0.3013628E+00 ( 8.201eV) - 0.2770137E+00 ( 7.538eV) - 0.2382013E+00 ( 6.482eV) - 0.2091544E+00 ( 5.691eV) - 0.2031062E+00 ( 5.527eV) - 0.1864568E+00 ( 5.074eV) - 0.1855471E+00 ( 5.049eV) - 0.1682641E+00 ( 4.579eV) - 0.1560896E+00 ( 4.247eV) - -0.5345387E-01 ( -1.455eV) - -0.8714360E-01 ( -2.371eV) - -0.1124435E+00 ( -3.060eV) - -0.1271616E+00 ( -3.460eV) - -0.1334876E+00 ( -3.632eV) - -0.1460737E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293637E+00 ( -6.241eV) - -0.2474425E+00 ( -6.733eV) - -0.2844318E+00 ( -7.740eV) - -0.3046127E+00 ( -8.289eV) - -0.3973736E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115997E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308278E+01 - main loop : 0.107401E+02 - epilogue : 0.365450E-01 - total : 0.138594E+02 - cputime/step: 0.151269E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.862489E-01 0.121477E-02 - dot products : 0.199970E+01 0.281647E-01 - geodesic : 0.197828E+01 0.278630E-01 - ffm_dgemm : 0.377255E+00 0.531345E-02 - fmf_dgemm : 0.146529E+01 0.206378E-01 - m_diagonalize : 0.371695E-01 0.523513E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250987E+00 0.353503E-02 - local pseudopotentials : 0.618219E-03 0.870732E-05 - non-local pseudopotentials : 0.247877E+01 0.349123E-01 - hartree potentials : 0.978947E-02 0.137880E-03 - ion-ion interaction : 0.118152E+01 0.166411E-01 - structure factors : 0.860291E-01 0.121168E-02 - phase factors : 0.488758E-04 0.688392E-06 - masking and packing : 0.354070E+00 0.498690E-02 - queue fft : 0.329366E+01 0.463896E-01 - queue fft (serial) : 0.180668E+01 0.254461E-01 - queue fft (message passing): 0.123119E+01 0.173407E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:09 2011 <<< - - -------- - Step 139 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93926221 5.54681053 3.02108923 - 2 Si 14.0000 4.34961296 6.43914872 6.57840131 - 3 Si 14.0000 1.94037953 10.00576729 3.37620179 - 4 Si 14.0000 3.34849564 1.98019196 6.22328875 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19273828 9.29813129 8.72090650 - 7 Mg 12.0000 4.09613690 2.68782796 0.87858404 - 8 O 8.0000 0.11005255 8.31719917 1.61022996 - 9 O 8.0000 5.17882263 3.66876008 7.98926058 - 10 O 8.0000 3.46291391 7.28769883 3.37333986 - 11 O 8.0000 1.82596127 4.69826042 6.22615068 - 12 O 8.0000 0.51502983 5.97698860 9.51318575 - 13 O 8.0000 4.77384535 6.00897065 0.08630479 - 14 O 8.0000 1.25985551 2.18921217 2.37358585 - 15 O 8.0000 4.02901966 9.79674708 7.22590469 - 16 O 8.0000 4.56743255 11.37960186 3.52404540 - 17 O 8.0000 0.72144263 0.60635739 6.07544514 - 18 O 8.0000 0.09157486 7.81680505 5.59474565 - 19 O 8.0000 5.19730032 4.16915420 4.00474489 - 20 H 1.0000 5.50722230 9.36908559 4.82674763 - 21 H 1.0000 -0.21834712 2.61687366 4.77274291 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.335 gamma= 88.763 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:09 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.903 beta= 98.335 gamma= 88.763 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252392 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115997E+03 -0.41891E-09 0.45039E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085115997E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433865990E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595617665E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249257506E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022723001E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473999667E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438464683E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256399627E+01 ( -0.67842E-01/electron) - V_Coul (planewave) : 0.9191235329E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787079221E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348801534E+00 - - orbital energies: - 0.7096271E+00 ( 19.310eV) - 0.6124283E+00 ( 16.665eV) - 0.5820465E+00 ( 15.838eV) - 0.5678669E+00 ( 15.453eV) - 0.5609560E+00 ( 15.265eV) - 0.5501022E+00 ( 14.969eV) - 0.5477633E+00 ( 14.906eV) - 0.5406599E+00 ( 14.712eV) - 0.5336259E+00 ( 14.521eV) - 0.5173531E+00 ( 14.078eV) - 0.5092428E+00 ( 13.857eV) - 0.4908398E+00 ( 13.357eV) - 0.4715050E+00 ( 12.830eV) - 0.4670951E+00 ( 12.710eV) - 0.4638186E+00 ( 12.621eV) - 0.4332320E+00 ( 11.789eV) - 0.4269323E+00 ( 11.618eV) - 0.4260216E+00 ( 11.593eV) - 0.4035842E+00 ( 10.982eV) - 0.3899408E+00 ( 10.611eV) - 0.3620535E+00 ( 9.852eV) - 0.3549767E+00 ( 9.659eV) - 0.3354603E+00 ( 9.128eV) - 0.3291285E+00 ( 8.956eV) - 0.3206587E+00 ( 8.726eV) - 0.3195673E+00 ( 8.696eV) - 0.3145506E+00 ( 8.559eV) - 0.3013628E+00 ( 8.201eV) - 0.2770137E+00 ( 7.538eV) - 0.2382013E+00 ( 6.482eV) - 0.2091544E+00 ( 5.691eV) - 0.2031062E+00 ( 5.527eV) - 0.1864568E+00 ( 5.074eV) - 0.1855471E+00 ( 5.049eV) - 0.1682641E+00 ( 4.579eV) - 0.1560896E+00 ( 4.247eV) - -0.5345384E-01 ( -1.455eV) - -0.8714359E-01 ( -2.371eV) - -0.1124435E+00 ( -3.060eV) - -0.1271615E+00 ( -3.460eV) - -0.1334876E+00 ( -3.632eV) - -0.1460737E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293637E+00 ( -6.241eV) - -0.2474424E+00 ( -6.733eV) - -0.2844318E+00 ( -7.740eV) - -0.3046127E+00 ( -8.289eV) - -0.3973736E+00 ( -10.813eV) - - Total PSPW energy : -0.2085115997E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00053 -0.00438 0.00205 ) - 2 Si ( 0.00053 0.00438 -0.00205 ) - 3 Si ( 0.00092 0.00106 0.00492 ) - 4 Si ( -0.00092 -0.00106 -0.00492 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00108 -0.00128 0.00035 ) - 7 Mg ( -0.00108 0.00128 -0.00035 ) - 8 O ( -0.01143 0.01340 -0.00570 ) - 9 O ( 0.01143 -0.01340 0.00570 ) - 10 O ( -0.00343 0.00533 0.00037 ) - 11 O ( 0.00343 -0.00533 -0.00037 ) - 12 O ( 0.00058 0.00912 0.00169 ) - 13 O ( -0.00058 -0.00912 -0.00169 ) - 14 O ( 0.00206 0.01563 -0.00721 ) - 15 O ( -0.00206 -0.01563 0.00721 ) - 16 O ( 0.00127 0.00140 0.00049 ) - 17 O ( -0.00127 -0.00140 -0.00049 ) - 18 O ( 0.00207 0.00226 -0.00191 ) - 19 O ( -0.00207 -0.00226 0.00191 ) - 20 H ( 0.00136 0.00476 -0.00004 ) - 21 H ( -0.00136 -0.00476 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415598E-01 - |F|/nion = 0.197904E-02 - max|Fatom|= 0.185107E-01 ( 0.952eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00053 0.00381 0.00496 ) - ( 0.00655 0.00074 -0.00140 ) - ( 0.00838 -0.00182 0.00607 ) - =================================================== - |S| = 0.13967E-01 - pressure = 0.209E-02 au - = 0.616E+00 Mbar - = 0.616E+02 GPa - = 0.608E+06 atm - - - dE/da = -0.00039 - dE/db = 0.00074 - dE/dc = 0.00512 - dE/dalpha = 0.02016 - dE/dbeta = -0.05656 - dE/dgamma = -0.03882 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220912E+00 - main loop : 0.554022E+01 - epilogue : 0.392041E-01 - total : 0.580034E+01 - cputime/step: 0.138506E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346327E-01 0.865817E-02 - dot products : 0.318501E+00 0.796251E-01 - geodesic : 0.415375E-01 0.103844E-01 - ffm_dgemm : 0.138831E-01 0.347078E-02 - fmf_dgemm : 0.385010E-01 0.962526E-02 - m_diagonalize : 0.244999E-02 0.612497E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141377E-01 0.353444E-02 - local pseudopotentials : 0.508571E-02 0.127143E-02 - non-local pseudopotentials : 0.513053E+00 0.128263E+00 - hartree potentials : 0.606298E-03 0.151575E-03 - ion-ion interaction : 0.124110E+01 0.310276E+00 - structure factors : 0.322199E-01 0.805497E-02 - phase factors : 0.576973E-04 0.144243E-04 - masking and packing : 0.475643E-01 0.118911E-01 - queue fft : 0.181555E+00 0.453888E-01 - queue fft (serial) : 0.100158E+00 0.250396E-01 - queue fft (message passing): 0.669918E-01 0.167480E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:14 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 139 -208.51159968 -1.5D-06 0.17149 0.05046 0.00000 0.00001 7887.1 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992644300856 48.00000000000000 7.3556991438294972E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.140 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.357 gamma= 88.810 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254911 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061989E+03 -0.54173E-06 0.57513E-04 - 20 -0.2085062000E+03 -0.16150E-07 0.26737E-07 - 30 -0.2085062000E+03 -0.11148E-08 0.11308E-08 - 40 -0.2085062000E+03 -0.83330E-09 0.43451E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062000E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433786279E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596160371E+02 ( 0.95753E+00/electron) - exc-corr energy : -0.5249294597E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022608645E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473912574E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438570607E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248189998E+01 ( -0.67671E-01/electron) - V_Coul (planewave) : 0.9192320742E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787135140E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348758046E+00 - - orbital energies: - 0.7099861E+00 ( 19.320eV) - 0.6122246E+00 ( 16.660eV) - 0.5821364E+00 ( 15.841eV) - 0.5678083E+00 ( 15.451eV) - 0.5609531E+00 ( 15.264eV) - 0.5501416E+00 ( 14.970eV) - 0.5477376E+00 ( 14.905eV) - 0.5407434E+00 ( 14.714eV) - 0.5336348E+00 ( 14.521eV) - 0.5175006E+00 ( 14.082eV) - 0.5091946E+00 ( 13.856eV) - 0.4908077E+00 ( 13.356eV) - 0.4713613E+00 ( 12.826eV) - 0.4671720E+00 ( 12.712eV) - 0.4640313E+00 ( 12.627eV) - 0.4332219E+00 ( 11.789eV) - 0.4272112E+00 ( 11.625eV) - 0.4260115E+00 ( 11.592eV) - 0.4036882E+00 ( 10.985eV) - 0.3899096E+00 ( 10.610eV) - 0.3620384E+00 ( 9.852eV) - 0.3550201E+00 ( 9.661eV) - 0.3353474E+00 ( 9.125eV) - 0.3292011E+00 ( 8.958eV) - 0.3206710E+00 ( 8.726eV) - 0.3196622E+00 ( 8.699eV) - 0.3145610E+00 ( 8.560eV) - 0.3013115E+00 ( 8.199eV) - 0.2770223E+00 ( 7.538eV) - 0.2382582E+00 ( 6.483eV) - 0.2091585E+00 ( 5.692eV) - 0.2029835E+00 ( 5.524eV) - 0.1863849E+00 ( 5.072eV) - 0.1854120E+00 ( 5.045eV) - 0.1682472E+00 ( 4.578eV) - 0.1560861E+00 ( 4.247eV) - -0.5348521E-01 ( -1.455eV) - -0.8720474E-01 ( -2.373eV) - -0.1124532E+00 ( -3.060eV) - -0.1272941E+00 ( -3.464eV) - -0.1336227E+00 ( -3.636eV) - -0.1460768E+00 ( -3.975eV) - -0.1739717E+00 ( -4.734eV) - -0.2293762E+00 ( -6.242eV) - -0.2475016E+00 ( -6.735eV) - -0.2846663E+00 ( -7.746eV) - -0.3047719E+00 ( -8.293eV) - -0.3974848E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062000E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308348E+01 - main loop : 0.107853E+02 - epilogue : 0.391901E-01 - total : 0.139080E+02 - cputime/step: 0.151906E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.865417E-01 0.121890E-02 - dot products : 0.192217E+01 0.270729E-01 - geodesic : 0.191701E+01 0.270002E-01 - ffm_dgemm : 0.377084E+00 0.531104E-02 - fmf_dgemm : 0.153627E+01 0.216376E-01 - m_diagonalize : 0.368354E-01 0.518809E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251343E+00 0.354005E-02 - local pseudopotentials : 0.542164E-03 0.763611E-05 - non-local pseudopotentials : 0.253770E+01 0.357423E-01 - hartree potentials : 0.981069E-02 0.138179E-03 - ion-ion interaction : 0.118235E+01 0.166528E-01 - structure factors : 0.857434E-01 0.120765E-02 - phase factors : 0.641346E-04 0.903304E-06 - masking and packing : 0.363641E+00 0.512170E-02 - queue fft : 0.335215E+01 0.472134E-01 - queue fft (serial) : 0.182643E+01 0.257243E-01 - queue fft (message passing): 0.126885E+01 0.178711E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:28 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506200 mode=bracket - new step= 0.01 predicted energy= -208.511600 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.335 gamma= 88.764 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252421 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085115998E+03 -0.65408E-06 0.58957E-04 - 20 -0.2085116011E+03 -0.18700E-07 0.34689E-07 - 30 -0.2085116012E+03 -0.12500E-08 0.12678E-08 - 40 -0.2085116012E+03 -0.96662E-09 0.50595E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116012E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433864462E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595630332E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249259310E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022721664E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474000557E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438467756E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256425154E+01 ( -0.67842E-01/electron) - V_Coul (planewave) : 0.9191260663E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787081696E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348803567E+00 - - orbital energies: - 0.7096303E+00 ( 19.310eV) - 0.6124276E+00 ( 16.665eV) - 0.5820473E+00 ( 15.838eV) - 0.5678664E+00 ( 15.453eV) - 0.5609567E+00 ( 15.265eV) - 0.5501037E+00 ( 14.969eV) - 0.5477619E+00 ( 14.905eV) - 0.5406595E+00 ( 14.712eV) - 0.5336273E+00 ( 14.521eV) - 0.5173539E+00 ( 14.078eV) - 0.5092425E+00 ( 13.857eV) - 0.4908397E+00 ( 13.357eV) - 0.4715023E+00 ( 12.830eV) - 0.4670961E+00 ( 12.710eV) - 0.4638194E+00 ( 12.621eV) - 0.4332325E+00 ( 11.789eV) - 0.4269341E+00 ( 11.618eV) - 0.4260211E+00 ( 11.593eV) - 0.4035852E+00 ( 10.982eV) - 0.3899404E+00 ( 10.611eV) - 0.3620538E+00 ( 9.852eV) - 0.3549768E+00 ( 9.659eV) - 0.3354590E+00 ( 9.128eV) - 0.3291289E+00 ( 8.956eV) - 0.3206601E+00 ( 8.726eV) - 0.3195669E+00 ( 8.696eV) - 0.3145501E+00 ( 8.559eV) - 0.3013612E+00 ( 8.201eV) - 0.2770141E+00 ( 7.538eV) - 0.2382014E+00 ( 6.482eV) - 0.2091534E+00 ( 5.691eV) - 0.2031041E+00 ( 5.527eV) - 0.1864561E+00 ( 5.074eV) - 0.1855455E+00 ( 5.049eV) - 0.1682636E+00 ( 4.579eV) - 0.1560883E+00 ( 4.247eV) - -0.5345389E-01 ( -1.455eV) - -0.8714438E-01 ( -2.371eV) - -0.1124427E+00 ( -3.060eV) - -0.1271627E+00 ( -3.460eV) - -0.1334886E+00 ( -3.632eV) - -0.1460733E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293633E+00 ( -6.241eV) - -0.2474426E+00 ( -6.733eV) - -0.2844339E+00 ( -7.740eV) - -0.3046142E+00 ( -8.289eV) - -0.3973744E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116012E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308481E+01 - main loop : 0.109401E+02 - epilogue : 0.391209E-01 - total : 0.140640E+02 - cputime/step: 0.149864E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.883875E-01 0.121079E-02 - dot products : 0.203982E+01 0.279428E-01 - geodesic : 0.197631E+01 0.270727E-01 - ffm_dgemm : 0.375817E+00 0.514818E-02 - fmf_dgemm : 0.146599E+01 0.200820E-01 - m_diagonalize : 0.373063E-01 0.511045E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258047E+00 0.353489E-02 - local pseudopotentials : 0.583887E-03 0.799845E-05 - non-local pseudopotentials : 0.254394E+01 0.348485E-01 - hartree potentials : 0.991488E-02 0.135820E-03 - ion-ion interaction : 0.118204E+01 0.161923E-01 - structure factors : 0.866494E-01 0.118698E-02 - phase factors : 0.557899E-04 0.764246E-06 - masking and packing : 0.363089E+00 0.497382E-02 - queue fft : 0.338933E+01 0.464292E-01 - queue fft (serial) : 0.185503E+01 0.254114E-01 - queue fft (message passing): 0.126970E+01 0.173932E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:42 2011 <<< - - -------- - Step 140 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93924178 5.54679412 3.02108282 - 2 Si 14.0000 4.34960062 6.43910486 6.57840058 - 3 Si 14.0000 1.94036942 10.00574459 3.37622304 - 4 Si 14.0000 3.34847298 1.98015440 6.22326036 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19270595 9.29811509 8.72091292 - 7 Mg 12.0000 4.09613645 2.68778389 0.87857047 - 8 O 8.0000 0.11004349 8.31720324 1.61024210 - 9 O 8.0000 5.17879891 3.66869574 7.98924130 - 10 O 8.0000 3.46289406 7.28766152 3.37333802 - 11 O 8.0000 1.82594834 4.69823746 6.22614538 - 12 O 8.0000 0.51499013 5.97698168 9.51318121 - 13 O 8.0000 4.77385227 6.00891730 0.08630218 - 14 O 8.0000 1.25983872 2.18920459 2.37358713 - 15 O 8.0000 4.02900368 9.79669440 7.22589626 - 16 O 8.0000 4.56741863 11.37955323 3.52404373 - 17 O 8.0000 0.72142376 0.60634575 6.07543966 - 18 O 8.0000 0.09154752 7.81680818 5.59472709 - 19 O 8.0000 5.19729488 4.16909081 4.00475630 - 20 H 1.0000 5.50721303 9.36903120 4.82674814 - 21 H 1.0000 -0.21837063 2.61686779 4.77273526 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.335 gamma= 88.764 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:42 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.335 gamma= 88.764 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252421 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116012E+03 -0.41869E-09 0.45129E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116012E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433864530E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595630402E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249259319E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022721664E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474000564E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438467765E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256425601E+01 ( -0.67842E-01/electron) - V_Coul (planewave) : 0.9191260804E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787081708E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348803529E+00 - - orbital energies: - 0.7096303E+00 ( 19.310eV) - 0.6124276E+00 ( 16.665eV) - 0.5820473E+00 ( 15.838eV) - 0.5678664E+00 ( 15.453eV) - 0.5609567E+00 ( 15.265eV) - 0.5501037E+00 ( 14.969eV) - 0.5477619E+00 ( 14.905eV) - 0.5406595E+00 ( 14.712eV) - 0.5336273E+00 ( 14.521eV) - 0.5173539E+00 ( 14.078eV) - 0.5092425E+00 ( 13.857eV) - 0.4908398E+00 ( 13.357eV) - 0.4715023E+00 ( 12.830eV) - 0.4670961E+00 ( 12.710eV) - 0.4638194E+00 ( 12.621eV) - 0.4332325E+00 ( 11.789eV) - 0.4269341E+00 ( 11.618eV) - 0.4260211E+00 ( 11.593eV) - 0.4035852E+00 ( 10.982eV) - 0.3899404E+00 ( 10.611eV) - 0.3620538E+00 ( 9.852eV) - 0.3549768E+00 ( 9.659eV) - 0.3354590E+00 ( 9.128eV) - 0.3291289E+00 ( 8.956eV) - 0.3206601E+00 ( 8.726eV) - 0.3195669E+00 ( 8.696eV) - 0.3145501E+00 ( 8.559eV) - 0.3013612E+00 ( 8.201eV) - 0.2770141E+00 ( 7.538eV) - 0.2382014E+00 ( 6.482eV) - 0.2091534E+00 ( 5.691eV) - 0.2031041E+00 ( 5.527eV) - 0.1864561E+00 ( 5.074eV) - 0.1855455E+00 ( 5.049eV) - 0.1682636E+00 ( 4.579eV) - 0.1560883E+00 ( 4.247eV) - -0.5345386E-01 ( -1.455eV) - -0.8714436E-01 ( -2.371eV) - -0.1124427E+00 ( -3.060eV) - -0.1271627E+00 ( -3.460eV) - -0.1334886E+00 ( -3.632eV) - -0.1460733E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293633E+00 ( -6.241eV) - -0.2474426E+00 ( -6.733eV) - -0.2844339E+00 ( -7.740eV) - -0.3046141E+00 ( -8.289eV) - -0.3973744E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116012E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00053 -0.00437 0.00205 ) - 2 Si ( 0.00053 0.00437 -0.00205 ) - 3 Si ( 0.00092 0.00106 0.00491 ) - 4 Si ( -0.00092 -0.00106 -0.00491 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00108 -0.00127 0.00035 ) - 7 Mg ( -0.00108 0.00127 -0.00035 ) - 8 O ( -0.01142 0.01339 -0.00571 ) - 9 O ( 0.01142 -0.01339 0.00571 ) - 10 O ( -0.00342 0.00532 0.00037 ) - 11 O ( 0.00342 -0.00532 -0.00037 ) - 12 O ( 0.00058 0.00912 0.00168 ) - 13 O ( -0.00058 -0.00912 -0.00168 ) - 14 O ( 0.00206 0.01563 -0.00721 ) - 15 O ( -0.00206 -0.01563 0.00721 ) - 16 O ( 0.00128 0.00140 0.00049 ) - 17 O ( -0.00128 -0.00140 -0.00049 ) - 18 O ( 0.00208 0.00224 -0.00189 ) - 19 O ( -0.00208 -0.00224 0.00189 ) - 20 H ( 0.00136 0.00475 -0.00004 ) - 21 H ( -0.00136 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415505E-01 - |F|/nion = 0.197860E-02 - max|Fatom|= 0.185065E-01 ( 0.952eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00054 0.00379 0.00496 ) - ( 0.00652 0.00074 -0.00141 ) - ( 0.00837 -0.00182 0.00606 ) - =================================================== - |S| = 0.13944E-01 - pressure = 0.209E-02 au - = 0.615E+00 Mbar - = 0.615E+02 GPa - = 0.607E+06 atm - - - dE/da = -0.00040 - dE/db = 0.00074 - dE/dc = 0.00512 - dE/dalpha = 0.02019 - dE/dbeta = -0.05652 - dE/dgamma = -0.03864 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224396E+00 - main loop : 0.552511E+01 - epilogue : 0.359690E-01 - total : 0.578548E+01 - cputime/step: 0.138128E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.339665E-01 0.849164E-02 - dot products : 0.320997E+00 0.802493E-01 - geodesic : 0.438073E-01 0.109518E-01 - ffm_dgemm : 0.144749E-01 0.361872E-02 - fmf_dgemm : 0.414951E-01 0.103738E-01 - m_diagonalize : 0.247216E-02 0.618041E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142181E-01 0.355452E-02 - local pseudopotentials : 0.470591E-02 0.117648E-02 - non-local pseudopotentials : 0.501816E+00 0.125454E+00 - hartree potentials : 0.558615E-03 0.139654E-03 - ion-ion interaction : 0.124116E+01 0.310290E+00 - structure factors : 0.315542E-01 0.788856E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.490222E-01 0.122555E-01 - queue fft : 0.193497E+00 0.483742E-01 - queue fft (serial) : 0.103387E+00 0.258467E-01 - queue fft (message passing): 0.758934E-01 0.189734E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:48 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 140 -208.51160119 -1.5D-06 0.17151 0.05045 0.00000 0.00001 7920.8 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992644744893 48.00000000000000 7.3552551071998096E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.140 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.357 gamma= 88.811 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254954 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062001E+03 -0.53953E-06 0.57069E-04 - 20 -0.2085062012E+03 -0.16062E-07 0.26603E-07 - 30 -0.2085062013E+03 -0.11047E-08 0.11232E-08 - 40 -0.2085062013E+03 -0.82504E-09 0.43239E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062013E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433788730E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596174371E+02 ( 0.95754E+00/electron) - exc-corr energy : -0.5249295721E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022607548E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473913204E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438573392E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248214212E+01 ( -0.67671E-01/electron) - V_Coul (planewave) : 0.9192348743E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787136713E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348757089E+00 - - orbital energies: - 0.7099891E+00 ( 19.320eV) - 0.6122255E+00 ( 16.660eV) - 0.5821380E+00 ( 15.841eV) - 0.5678089E+00 ( 15.451eV) - 0.5609541E+00 ( 15.264eV) - 0.5501423E+00 ( 14.970eV) - 0.5477370E+00 ( 14.905eV) - 0.5407433E+00 ( 14.714eV) - 0.5336368E+00 ( 14.521eV) - 0.5175014E+00 ( 14.082eV) - 0.5091948E+00 ( 13.856eV) - 0.4908078E+00 ( 13.356eV) - 0.4713602E+00 ( 12.826eV) - 0.4671731E+00 ( 12.713eV) - 0.4640318E+00 ( 12.627eV) - 0.4332224E+00 ( 11.789eV) - 0.4272131E+00 ( 11.625eV) - 0.4260116E+00 ( 11.592eV) - 0.4036889E+00 ( 10.985eV) - 0.3899085E+00 ( 10.610eV) - 0.3620389E+00 ( 9.852eV) - 0.3550204E+00 ( 9.661eV) - 0.3353467E+00 ( 9.125eV) - 0.3292010E+00 ( 8.958eV) - 0.3206723E+00 ( 8.726eV) - 0.3196623E+00 ( 8.699eV) - 0.3145607E+00 ( 8.560eV) - 0.3013110E+00 ( 8.199eV) - 0.2770234E+00 ( 7.538eV) - 0.2382581E+00 ( 6.483eV) - 0.2091582E+00 ( 5.692eV) - 0.2029821E+00 ( 5.523eV) - 0.1863851E+00 ( 5.072eV) - 0.1854115E+00 ( 5.045eV) - 0.1682469E+00 ( 4.578eV) - 0.1560852E+00 ( 4.247eV) - -0.5348470E-01 ( -1.455eV) - -0.8720543E-01 ( -2.373eV) - -0.1124517E+00 ( -3.060eV) - -0.1272949E+00 ( -3.464eV) - -0.1336223E+00 ( -3.636eV) - -0.1460766E+00 ( -3.975eV) - -0.1739711E+00 ( -4.734eV) - -0.2293758E+00 ( -6.242eV) - -0.2475010E+00 ( -6.735eV) - -0.2846673E+00 ( -7.746eV) - -0.3047730E+00 ( -8.293eV) - -0.3974851E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062013E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308519E+01 - main loop : 0.108353E+02 - epilogue : 0.392630E-01 - total : 0.139598E+02 - cputime/step: 0.150490E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.901954E-01 0.125271E-02 - dot products : 0.187395E+01 0.260270E-01 - geodesic : 0.195160E+01 0.271056E-01 - ffm_dgemm : 0.389131E+00 0.540460E-02 - fmf_dgemm : 0.156203E+01 0.216948E-01 - m_diagonalize : 0.375862E-01 0.522031E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255200E+00 0.354444E-02 - local pseudopotentials : 0.678062E-03 0.941753E-05 - non-local pseudopotentials : 0.240903E+01 0.334588E-01 - hartree potentials : 0.932240E-02 0.129478E-03 - ion-ion interaction : 0.118249E+01 0.164234E-01 - structure factors : 0.832446E-01 0.115617E-02 - phase factors : 0.660419E-04 0.917249E-06 - masking and packing : 0.396374E+00 0.550519E-02 - queue fft : 0.349536E+01 0.485467E-01 - queue fft (serial) : 0.189291E+01 0.262904E-01 - queue fft (message passing): 0.134845E+01 0.187285E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:02 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506201 mode=bracket - new step= 0.01 predicted energy= -208.511602 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.335 gamma= 88.764 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252451 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116013E+03 -0.65160E-06 0.58523E-04 - 20 -0.2085116026E+03 -0.18608E-07 0.34533E-07 - 30 -0.2085116027E+03 -0.12424E-08 0.12585E-08 - 40 -0.2085116027E+03 -0.95356E-09 0.50098E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116027E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433863048E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595643020E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249261106E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022720335E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474001447E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438470820E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256451026E+01 ( -0.67843E-01/electron) - V_Coul (planewave) : 0.9191286040E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787084161E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348805523E+00 - - orbital energies: - 0.7096335E+00 ( 19.310eV) - 0.6124268E+00 ( 16.665eV) - 0.5820481E+00 ( 15.838eV) - 0.5678660E+00 ( 15.453eV) - 0.5609574E+00 ( 15.265eV) - 0.5501052E+00 ( 14.969eV) - 0.5477605E+00 ( 14.905eV) - 0.5406590E+00 ( 14.712eV) - 0.5336287E+00 ( 14.521eV) - 0.5173546E+00 ( 14.078eV) - 0.5092423E+00 ( 13.857eV) - 0.4908397E+00 ( 13.357eV) - 0.4714995E+00 ( 12.830eV) - 0.4670971E+00 ( 12.710eV) - 0.4638202E+00 ( 12.621eV) - 0.4332330E+00 ( 11.789eV) - 0.4269358E+00 ( 11.618eV) - 0.4260206E+00 ( 11.593eV) - 0.4035863E+00 ( 10.982eV) - 0.3899401E+00 ( 10.611eV) - 0.3620541E+00 ( 9.852eV) - 0.3549769E+00 ( 9.659eV) - 0.3354577E+00 ( 9.128eV) - 0.3291293E+00 ( 8.956eV) - 0.3206615E+00 ( 8.726eV) - 0.3195665E+00 ( 8.696eV) - 0.3145496E+00 ( 8.559eV) - 0.3013596E+00 ( 8.200eV) - 0.2770145E+00 ( 7.538eV) - 0.2382015E+00 ( 6.482eV) - 0.2091524E+00 ( 5.691eV) - 0.2031020E+00 ( 5.527eV) - 0.1864554E+00 ( 5.074eV) - 0.1855440E+00 ( 5.049eV) - 0.1682632E+00 ( 4.579eV) - 0.1560871E+00 ( 4.247eV) - -0.5345390E-01 ( -1.455eV) - -0.8714514E-01 ( -2.371eV) - -0.1124419E+00 ( -3.060eV) - -0.1271638E+00 ( -3.460eV) - -0.1334895E+00 ( -3.632eV) - -0.1460729E+00 ( -3.975eV) - -0.1739148E+00 ( -4.733eV) - -0.2293629E+00 ( -6.241eV) - -0.2474427E+00 ( -6.733eV) - -0.2844359E+00 ( -7.740eV) - -0.3046156E+00 ( -8.289eV) - -0.3973753E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116027E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306933E+01 - main loop : 0.107970E+02 - epilogue : 0.358500E-01 - total : 0.139022E+02 - cputime/step: 0.149959E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.863757E-01 0.119966E-02 - dot products : 0.200857E+01 0.278968E-01 - geodesic : 0.189478E+01 0.263164E-01 - ffm_dgemm : 0.372767E+00 0.517732E-02 - fmf_dgemm : 0.145200E+01 0.201667E-01 - m_diagonalize : 0.369136E-01 0.512689E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254670E+00 0.353708E-02 - local pseudopotentials : 0.573874E-03 0.797047E-05 - non-local pseudopotentials : 0.256466E+01 0.356202E-01 - hartree potentials : 0.994873E-02 0.138177E-03 - ion-ion interaction : 0.118177E+01 0.164134E-01 - structure factors : 0.867743E-01 0.120520E-02 - phase factors : 0.569820E-04 0.791417E-06 - masking and packing : 0.349684E+00 0.485672E-02 - queue fft : 0.331287E+01 0.460120E-01 - queue fft (serial) : 0.181979E+01 0.252748E-01 - queue fft (message passing): 0.123009E+01 0.170845E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:16 2011 <<< - - -------- - Step 141 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93922143 5.54677777 3.02107636 - 2 Si 14.0000 4.34958834 6.43906153 6.57839992 - 3 Si 14.0000 1.94035924 10.00572200 3.37624429 - 4 Si 14.0000 3.34845052 1.98011731 6.22323199 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19267388 9.29809920 8.72091942 - 7 Mg 12.0000 4.09613588 2.68774011 0.87855686 - 8 O 8.0000 0.11003452 8.31720723 1.61025409 - 9 O 8.0000 5.17877525 3.66863208 7.98922219 - 10 O 8.0000 3.46287426 7.28762449 3.37333617 - 11 O 8.0000 1.82593550 4.69821481 6.22614011 - 12 O 8.0000 0.51495066 5.97697490 9.51317661 - 13 O 8.0000 4.77385911 6.00886441 0.08629967 - 14 O 8.0000 1.25982206 2.18919718 2.37358850 - 15 O 8.0000 4.02898771 9.79664212 7.22588778 - 16 O 8.0000 4.56740479 11.37950503 3.52404197 - 17 O 8.0000 0.72140497 0.60633427 6.07543431 - 18 O 8.0000 0.09152039 7.81681133 5.59470868 - 19 O 8.0000 5.19728938 4.16902798 4.00476760 - 20 H 1.0000 5.50720369 9.36897732 4.82674858 - 21 H 1.0000 -0.21839393 2.61686198 4.77272769 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.335 gamma= 88.764 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:16 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.335 gamma= 88.764 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252451 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116027E+03 -0.53917E-09 0.47879E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116027E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433863119E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595643093E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249261116E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022720335E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474001454E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438470828E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256451486E+01 ( -0.67843E-01/electron) - V_Coul (planewave) : 0.9191286187E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787084173E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348805483E+00 - - orbital energies: - 0.7096335E+00 ( 19.310eV) - 0.6124268E+00 ( 16.665eV) - 0.5820481E+00 ( 15.838eV) - 0.5678660E+00 ( 15.453eV) - 0.5609574E+00 ( 15.265eV) - 0.5501052E+00 ( 14.969eV) - 0.5477605E+00 ( 14.905eV) - 0.5406590E+00 ( 14.712eV) - 0.5336288E+00 ( 14.521eV) - 0.5173546E+00 ( 14.078eV) - 0.5092423E+00 ( 13.857eV) - 0.4908397E+00 ( 13.357eV) - 0.4714996E+00 ( 12.830eV) - 0.4670971E+00 ( 12.710eV) - 0.4638202E+00 ( 12.621eV) - 0.4332330E+00 ( 11.789eV) - 0.4269358E+00 ( 11.618eV) - 0.4260206E+00 ( 11.593eV) - 0.4035863E+00 ( 10.982eV) - 0.3899401E+00 ( 10.611eV) - 0.3620541E+00 ( 9.852eV) - 0.3549769E+00 ( 9.659eV) - 0.3354577E+00 ( 9.128eV) - 0.3291294E+00 ( 8.956eV) - 0.3206615E+00 ( 8.726eV) - 0.3195665E+00 ( 8.696eV) - 0.3145496E+00 ( 8.559eV) - 0.3013596E+00 ( 8.200eV) - 0.2770145E+00 ( 7.538eV) - 0.2382015E+00 ( 6.482eV) - 0.2091524E+00 ( 5.691eV) - 0.2031020E+00 ( 5.527eV) - 0.1864554E+00 ( 5.074eV) - 0.1855440E+00 ( 5.049eV) - 0.1682632E+00 ( 4.579eV) - 0.1560871E+00 ( 4.247eV) - -0.5345388E-01 ( -1.455eV) - -0.8714513E-01 ( -2.371eV) - -0.1124419E+00 ( -3.060eV) - -0.1271638E+00 ( -3.460eV) - -0.1334895E+00 ( -3.632eV) - -0.1460729E+00 ( -3.975eV) - -0.1739148E+00 ( -4.733eV) - -0.2293629E+00 ( -6.241eV) - -0.2474427E+00 ( -6.733eV) - -0.2844359E+00 ( -7.740eV) - -0.3046156E+00 ( -8.289eV) - -0.3973753E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116027E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00053 -0.00437 0.00204 ) - 2 Si ( 0.00053 0.00437 -0.00204 ) - 3 Si ( 0.00091 0.00105 0.00491 ) - 4 Si ( -0.00091 -0.00105 -0.00491 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00109 -0.00127 0.00035 ) - 7 Mg ( -0.00109 0.00127 -0.00035 ) - 8 O ( -0.01142 0.01339 -0.00571 ) - 9 O ( 0.01142 -0.01339 0.00571 ) - 10 O ( -0.00342 0.00532 0.00037 ) - 11 O ( 0.00342 -0.00532 -0.00037 ) - 12 O ( 0.00059 0.00911 0.00168 ) - 13 O ( -0.00059 -0.00911 -0.00168 ) - 14 O ( 0.00207 0.01563 -0.00721 ) - 15 O ( -0.00207 -0.01563 0.00721 ) - 16 O ( 0.00128 0.00139 0.00048 ) - 17 O ( -0.00128 -0.00139 -0.00048 ) - 18 O ( 0.00208 0.00223 -0.00188 ) - 19 O ( -0.00208 -0.00223 0.00188 ) - 20 H ( 0.00136 0.00475 -0.00004 ) - 21 H ( -0.00136 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415415E-01 - |F|/nion = 0.197817E-02 - max|Fatom|= 0.185025E-01 ( 0.951eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00054 0.00378 0.00495 ) - ( 0.00649 0.00074 -0.00141 ) - ( 0.00837 -0.00182 0.00606 ) - =================================================== - |S| = 0.13921E-01 - pressure = 0.209E-02 au - = 0.614E+00 Mbar - = 0.614E+02 GPa - = 0.606E+06 atm - - - dE/da = -0.00040 - dE/db = 0.00074 - dE/dc = 0.00512 - dE/dalpha = 0.02022 - dE/dbeta = -0.05648 - dE/dgamma = -0.03847 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220668E+00 - main loop : 0.569676E+01 - epilogue : 0.362031E-01 - total : 0.595363E+01 - cputime/step: 0.113935E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347826E-01 0.695653E-02 - dot products : 0.374585E+00 0.749170E-01 - geodesic : 0.997438E-01 0.199488E-01 - ffm_dgemm : 0.135663E-01 0.271325E-02 - fmf_dgemm : 0.446060E-01 0.892119E-02 - m_diagonalize : 0.236201E-02 0.472403E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176773E-01 0.353546E-02 - local pseudopotentials : 0.504875E-02 0.100975E-02 - non-local pseudopotentials : 0.549353E+00 0.109871E+00 - hartree potentials : 0.656605E-03 0.131321E-03 - ion-ion interaction : 0.124114E+01 0.248228E+00 - structure factors : 0.324533E-01 0.649066E-02 - phase factors : 0.588894E-04 0.117779E-04 - masking and packing : 0.512886E-01 0.102577E-01 - queue fft : 0.233771E+00 0.467542E-01 - queue fft (serial) : 0.127608E+00 0.255215E-01 - queue fft (message passing): 0.874460E-01 0.174892E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:22 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 141 -208.51160269 -1.5D-06 0.17152 0.05043 0.00000 0.00001 7954.7 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992645178307 48.00000000000000 7.3548216931840216E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.358 gamma= 88.811 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254997 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062013E+03 -0.53736E-06 0.56638E-04 - 20 -0.2085062024E+03 -0.15976E-07 0.26471E-07 - 30 -0.2085062025E+03 -0.11012E-08 0.11161E-08 - 40 -0.2085062025E+03 -0.82946E-09 0.43342E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062025E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433791172E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596188274E+02 ( 0.95754E+00/electron) - exc-corr energy : -0.5249296838E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022606458E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473913830E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438576158E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248238240E+01 ( -0.67672E-01/electron) - V_Coul (planewave) : 0.9192376548E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787138276E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348756133E+00 - - orbital energies: - 0.7099922E+00 ( 19.320eV) - 0.6122264E+00 ( 16.660eV) - 0.5821396E+00 ( 15.841eV) - 0.5678095E+00 ( 15.451eV) - 0.5609552E+00 ( 15.264eV) - 0.5501430E+00 ( 14.970eV) - 0.5477365E+00 ( 14.905eV) - 0.5407432E+00 ( 14.714eV) - 0.5336387E+00 ( 14.521eV) - 0.5175022E+00 ( 14.082eV) - 0.5091949E+00 ( 13.856eV) - 0.4908078E+00 ( 13.356eV) - 0.4713592E+00 ( 12.826eV) - 0.4671741E+00 ( 12.713eV) - 0.4640323E+00 ( 12.627eV) - 0.4332229E+00 ( 11.789eV) - 0.4272150E+00 ( 11.625eV) - 0.4260118E+00 ( 11.592eV) - 0.4036896E+00 ( 10.985eV) - 0.3899074E+00 ( 10.610eV) - 0.3620395E+00 ( 9.852eV) - 0.3550207E+00 ( 9.661eV) - 0.3353461E+00 ( 9.125eV) - 0.3292009E+00 ( 8.958eV) - 0.3206735E+00 ( 8.726eV) - 0.3196624E+00 ( 8.699eV) - 0.3145603E+00 ( 8.560eV) - 0.3013106E+00 ( 8.199eV) - 0.2770245E+00 ( 7.538eV) - 0.2382580E+00 ( 6.483eV) - 0.2091580E+00 ( 5.692eV) - 0.2029808E+00 ( 5.523eV) - 0.1863854E+00 ( 5.072eV) - 0.1854110E+00 ( 5.045eV) - 0.1682467E+00 ( 4.578eV) - 0.1560843E+00 ( 4.247eV) - -0.5348419E-01 ( -1.455eV) - -0.8720610E-01 ( -2.373eV) - -0.1124502E+00 ( -3.060eV) - -0.1272958E+00 ( -3.464eV) - -0.1336220E+00 ( -3.636eV) - -0.1460763E+00 ( -3.975eV) - -0.1739706E+00 ( -4.734eV) - -0.2293753E+00 ( -6.242eV) - -0.2475005E+00 ( -6.735eV) - -0.2846682E+00 ( -7.746eV) - -0.3047741E+00 ( -8.293eV) - -0.3974853E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062025E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308098E+01 - main loop : 0.108191E+02 - epilogue : 0.390570E-01 - total : 0.139391E+02 - cputime/step: 0.152382E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.860493E-01 0.121196E-02 - dot products : 0.194997E+01 0.274643E-01 - geodesic : 0.190850E+01 0.268803E-01 - ffm_dgemm : 0.375354E+00 0.528668E-02 - fmf_dgemm : 0.153633E+01 0.216384E-01 - m_diagonalize : 0.366518E-01 0.516223E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251205E+00 0.353810E-02 - local pseudopotentials : 0.597954E-03 0.842188E-05 - non-local pseudopotentials : 0.259645E+01 0.365698E-01 - hartree potentials : 0.978518E-02 0.137819E-03 - ion-ion interaction : 0.118242E+01 0.166538E-01 - structure factors : 0.870216E-01 0.122566E-02 - phase factors : 0.631809E-04 0.889872E-06 - masking and packing : 0.356762E+00 0.502481E-02 - queue fft : 0.333101E+01 0.469156E-01 - queue fft (serial) : 0.182265E+01 0.256711E-01 - queue fft (message passing): 0.125016E+01 0.176080E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:36 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506202 mode=bracket - new step= 0.01 predicted energy= -208.511603 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.765 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252480 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116028E+03 -0.64914E-06 0.58102E-04 - 20 -0.2085116041E+03 -0.18498E-07 0.34395E-07 - 30 -0.2085116042E+03 -0.12214E-08 0.12534E-08 - 40 -0.2085116042E+03 -0.70580E-09 0.16147E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116042E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433861927E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595655914E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249262912E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022719016E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474002322E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438473904E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256474505E+01 ( -0.67843E-01/electron) - V_Coul (planewave) : 0.9191311829E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787086637E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348807264E+00 - - orbital energies: - 0.7096366E+00 ( 19.310eV) - 0.6124261E+00 ( 16.665eV) - 0.5820489E+00 ( 15.838eV) - 0.5678655E+00 ( 15.453eV) - 0.5609582E+00 ( 15.265eV) - 0.5501067E+00 ( 14.969eV) - 0.5477592E+00 ( 14.905eV) - 0.5406587E+00 ( 14.712eV) - 0.5336302E+00 ( 14.521eV) - 0.5173553E+00 ( 14.078eV) - 0.5092421E+00 ( 13.857eV) - 0.4908396E+00 ( 13.357eV) - 0.4714969E+00 ( 12.830eV) - 0.4670980E+00 ( 12.710eV) - 0.4638210E+00 ( 12.621eV) - 0.4332334E+00 ( 11.789eV) - 0.4269374E+00 ( 11.618eV) - 0.4260202E+00 ( 11.593eV) - 0.4035874E+00 ( 10.982eV) - 0.3899397E+00 ( 10.611eV) - 0.3620544E+00 ( 9.852eV) - 0.3549770E+00 ( 9.659eV) - 0.3354564E+00 ( 9.128eV) - 0.3291298E+00 ( 8.956eV) - 0.3206629E+00 ( 8.726eV) - 0.3195661E+00 ( 8.696eV) - 0.3145491E+00 ( 8.559eV) - 0.3013582E+00 ( 8.200eV) - 0.2770149E+00 ( 7.538eV) - 0.2382016E+00 ( 6.482eV) - 0.2091515E+00 ( 5.691eV) - 0.2030999E+00 ( 5.527eV) - 0.1864547E+00 ( 5.074eV) - 0.1855425E+00 ( 5.049eV) - 0.1682628E+00 ( 4.579eV) - 0.1560859E+00 ( 4.247eV) - -0.5345374E-01 ( -1.455eV) - -0.8714586E-01 ( -2.371eV) - -0.1124412E+00 ( -3.060eV) - -0.1271648E+00 ( -3.460eV) - -0.1334904E+00 ( -3.632eV) - -0.1460724E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293625E+00 ( -6.241eV) - -0.2474428E+00 ( -6.733eV) - -0.2844379E+00 ( -7.740eV) - -0.3046169E+00 ( -8.289eV) - -0.3973760E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116042E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308431E+01 - main loop : 0.111675E+02 - epilogue : 0.389471E-01 - total : 0.142907E+02 - cputime/step: 0.150912E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.889242E-01 0.120168E-02 - dot products : 0.212054E+01 0.286559E-01 - geodesic : 0.206902E+01 0.279598E-01 - ffm_dgemm : 0.384557E+00 0.519672E-02 - fmf_dgemm : 0.150358E+01 0.203186E-01 - m_diagonalize : 0.385003E-01 0.520274E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261707E+00 0.353659E-02 - local pseudopotentials : 0.539064E-03 0.728465E-05 - non-local pseudopotentials : 0.262329E+01 0.354498E-01 - hartree potentials : 0.102241E-01 0.138164E-03 - ion-ion interaction : 0.118226E+01 0.159764E-01 - structure factors : 0.880709E-01 0.119015E-02 - phase factors : 0.560284E-04 0.757140E-06 - masking and packing : 0.361102E+00 0.487976E-02 - queue fft : 0.341030E+01 0.460852E-01 - queue fft (serial) : 0.187229E+01 0.253012E-01 - queue fft (message passing): 0.126944E+01 0.171545E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:50 2011 <<< - - -------- - Step 142 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93920117 5.54676147 3.02106987 - 2 Si 14.0000 4.34957610 6.43901872 6.57839932 - 3 Si 14.0000 1.94034900 10.00569951 3.37626556 - 4 Si 14.0000 3.34842827 1.98008068 6.22320363 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19264207 9.29808359 8.72092598 - 7 Mg 12.0000 4.09613521 2.68769660 0.87854321 - 8 O 8.0000 0.11002563 8.31721112 1.61026596 - 9 O 8.0000 5.17875164 3.66856907 7.98920324 - 10 O 8.0000 3.46285452 7.28758774 3.37333433 - 11 O 8.0000 1.82592276 4.69819245 6.22613487 - 12 O 8.0000 0.51491140 5.97696823 9.51317193 - 13 O 8.0000 4.77386587 6.00881196 0.08629727 - 14 O 8.0000 1.25980553 2.18918996 2.37358994 - 15 O 8.0000 4.02897174 9.79659024 7.22587925 - 16 O 8.0000 4.56739103 11.37945724 3.52404010 - 17 O 8.0000 0.72138624 0.60632295 6.07542909 - 18 O 8.0000 0.09149345 7.81681449 5.59469041 - 19 O 8.0000 5.19728382 4.16896570 4.00477878 - 20 H 1.0000 5.50719429 9.36892395 4.82674897 - 21 H 1.0000 -0.21841702 2.61685624 4.77272022 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.765 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:50 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.765 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252480 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116042E+03 -0.31145E-09 0.31938E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116042E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433861969E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595655958E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249262921E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022719016E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474002328E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438473908E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256475018E+01 ( -0.67843E-01/electron) - V_Coul (planewave) : 0.9191311917E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787086649E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348807243E+00 - - orbital energies: - 0.7096366E+00 ( 19.310eV) - 0.6124261E+00 ( 16.665eV) - 0.5820489E+00 ( 15.838eV) - 0.5678656E+00 ( 15.453eV) - 0.5609582E+00 ( 15.265eV) - 0.5501067E+00 ( 14.969eV) - 0.5477592E+00 ( 14.905eV) - 0.5406587E+00 ( 14.712eV) - 0.5336303E+00 ( 14.521eV) - 0.5173553E+00 ( 14.078eV) - 0.5092421E+00 ( 13.857eV) - 0.4908396E+00 ( 13.357eV) - 0.4714969E+00 ( 12.830eV) - 0.4670980E+00 ( 12.710eV) - 0.4638210E+00 ( 12.621eV) - 0.4332335E+00 ( 11.789eV) - 0.4269374E+00 ( 11.618eV) - 0.4260203E+00 ( 11.593eV) - 0.4035874E+00 ( 10.982eV) - 0.3899397E+00 ( 10.611eV) - 0.3620544E+00 ( 9.852eV) - 0.3549770E+00 ( 9.659eV) - 0.3354564E+00 ( 9.128eV) - 0.3291298E+00 ( 8.956eV) - 0.3206629E+00 ( 8.726eV) - 0.3195661E+00 ( 8.696eV) - 0.3145491E+00 ( 8.559eV) - 0.3013582E+00 ( 8.200eV) - 0.2770149E+00 ( 7.538eV) - 0.2382017E+00 ( 6.482eV) - 0.2091515E+00 ( 5.691eV) - 0.2030999E+00 ( 5.527eV) - 0.1864547E+00 ( 5.074eV) - 0.1855425E+00 ( 5.049eV) - 0.1682628E+00 ( 4.579eV) - 0.1560859E+00 ( 4.247eV) - -0.5345374E-01 ( -1.455eV) - -0.8714584E-01 ( -2.371eV) - -0.1124412E+00 ( -3.060eV) - -0.1271648E+00 ( -3.460eV) - -0.1334904E+00 ( -3.632eV) - -0.1460724E+00 ( -3.975eV) - -0.1739149E+00 ( -4.733eV) - -0.2293625E+00 ( -6.241eV) - -0.2474428E+00 ( -6.733eV) - -0.2844379E+00 ( -7.740eV) - -0.3046168E+00 ( -8.289eV) - -0.3973760E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116042E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00053 -0.00437 0.00204 ) - 2 Si ( 0.00053 0.00437 -0.00204 ) - 3 Si ( 0.00091 0.00105 0.00490 ) - 4 Si ( -0.00091 -0.00105 -0.00490 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00109 -0.00127 0.00035 ) - 7 Mg ( -0.00109 0.00127 -0.00035 ) - 8 O ( -0.01142 0.01338 -0.00571 ) - 9 O ( 0.01142 -0.01338 0.00571 ) - 10 O ( -0.00342 0.00531 0.00037 ) - 11 O ( 0.00342 -0.00531 -0.00037 ) - 12 O ( 0.00059 0.00911 0.00168 ) - 13 O ( -0.00059 -0.00911 -0.00168 ) - 14 O ( 0.00208 0.01563 -0.00721 ) - 15 O ( -0.00208 -0.01563 0.00721 ) - 16 O ( 0.00128 0.00139 0.00048 ) - 17 O ( -0.00128 -0.00139 -0.00048 ) - 18 O ( 0.00209 0.00222 -0.00187 ) - 19 O ( -0.00209 -0.00222 0.00187 ) - 20 H ( 0.00136 0.00475 -0.00004 ) - 21 H ( -0.00136 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415298E-01 - |F|/nion = 0.197761E-02 - max|Fatom|= 0.184965E-01 ( 0.951eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00054 0.00376 0.00495 ) - ( 0.00647 0.00074 -0.00141 ) - ( 0.00836 -0.00182 0.00605 ) - =================================================== - |S| = 0.13898E-01 - pressure = 0.208E-02 au - = 0.613E+00 Mbar - = 0.613E+02 GPa - = 0.605E+06 atm - - - dE/da = -0.00040 - dE/db = 0.00074 - dE/dc = 0.00511 - dE/dalpha = 0.02024 - dE/dbeta = -0.05644 - dE/dgamma = -0.03829 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224489E+00 - main loop : 0.552550E+01 - epilogue : 0.393991E-01 - total : 0.578939E+01 - cputime/step: 0.138138E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.334158E-01 0.835395E-02 - dot products : 0.318830E+00 0.797074E-01 - geodesic : 0.438669E-01 0.109667E-01 - ffm_dgemm : 0.144260E-01 0.360650E-02 - fmf_dgemm : 0.415695E-01 0.103924E-01 - m_diagonalize : 0.248694E-02 0.621736E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142078E-01 0.355196E-02 - local pseudopotentials : 0.483108E-02 0.120777E-02 - non-local pseudopotentials : 0.500021E+00 0.125005E+00 - hartree potentials : 0.549555E-03 0.137389E-03 - ion-ion interaction : 0.124145E+01 0.310362E+00 - structure factors : 0.318952E-01 0.797379E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.506368E-01 0.126592E-01 - queue fft : 0.194843E+00 0.487108E-01 - queue fft (serial) : 0.104001E+00 0.260002E-01 - queue fft (message passing): 0.764582E-01 0.191146E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:56 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 142 -208.51160417 -1.5D-06 0.17153 0.05041 0.00000 0.00001 7988.7 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992645608912 48.00000000000000 7.3543910879436680E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.358 gamma= 88.811 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255040 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062026E+03 -0.53533E-06 0.56210E-04 - 20 -0.2085062037E+03 -0.16032E-07 0.26315E-07 - 30 -0.2085062037E+03 -0.11043E-08 0.11195E-08 - 40 -0.2085062037E+03 -0.83074E-09 0.43834E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062037E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433793760E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596202095E+02 ( 0.95754E+00/electron) - exc-corr energy : -0.5249297906E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022605390E+03 ( -0.96315E+01/ion) - - kinetic (planewave) : 0.1473914434E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438578880E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248261988E+01 ( -0.67672E-01/electron) - V_Coul (planewave) : 0.9192404191E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787139774E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348755054E+00 - - orbital energies: - 0.7099953E+00 ( 19.320eV) - 0.6122272E+00 ( 16.660eV) - 0.5821413E+00 ( 15.841eV) - 0.5678102E+00 ( 15.451eV) - 0.5609563E+00 ( 15.265eV) - 0.5501438E+00 ( 14.970eV) - 0.5477360E+00 ( 14.905eV) - 0.5407431E+00 ( 14.714eV) - 0.5336407E+00 ( 14.521eV) - 0.5175029E+00 ( 14.082eV) - 0.5091951E+00 ( 13.856eV) - 0.4908079E+00 ( 13.356eV) - 0.4713585E+00 ( 12.826eV) - 0.4671753E+00 ( 12.713eV) - 0.4640326E+00 ( 12.627eV) - 0.4332235E+00 ( 11.789eV) - 0.4272169E+00 ( 11.625eV) - 0.4260119E+00 ( 11.592eV) - 0.4036902E+00 ( 10.985eV) - 0.3899064E+00 ( 10.610eV) - 0.3620400E+00 ( 9.852eV) - 0.3550210E+00 ( 9.661eV) - 0.3353454E+00 ( 9.125eV) - 0.3292008E+00 ( 8.958eV) - 0.3206747E+00 ( 8.726eV) - 0.3196625E+00 ( 8.699eV) - 0.3145599E+00 ( 8.560eV) - 0.3013102E+00 ( 8.199eV) - 0.2770257E+00 ( 7.538eV) - 0.2382580E+00 ( 6.483eV) - 0.2091578E+00 ( 5.692eV) - 0.2029796E+00 ( 5.523eV) - 0.1863856E+00 ( 5.072eV) - 0.1854104E+00 ( 5.045eV) - 0.1682465E+00 ( 4.578eV) - 0.1560834E+00 ( 4.247eV) - -0.5348363E-01 ( -1.455eV) - -0.8720685E-01 ( -2.373eV) - -0.1124486E+00 ( -3.060eV) - -0.1272968E+00 ( -3.464eV) - -0.1336216E+00 ( -3.636eV) - -0.1460761E+00 ( -3.975eV) - -0.1739699E+00 ( -4.734eV) - -0.2293748E+00 ( -6.242eV) - -0.2474999E+00 ( -6.735eV) - -0.2846691E+00 ( -7.746eV) - -0.3047752E+00 ( -8.293eV) - -0.3974856E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062037E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308067E+01 - main loop : 0.108825E+02 - epilogue : 0.395541E-01 - total : 0.140027E+02 - cputime/step: 0.151145E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.892160E-01 0.123911E-02 - dot products : 0.192074E+01 0.266769E-01 - geodesic : 0.193040E+01 0.268111E-01 - ffm_dgemm : 0.379019E+00 0.526415E-02 - fmf_dgemm : 0.155158E+01 0.215497E-01 - m_diagonalize : 0.369532E-01 0.513239E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254980E+00 0.354139E-02 - local pseudopotentials : 0.727892E-03 0.101096E-04 - non-local pseudopotentials : 0.252462E+01 0.350641E-01 - hartree potentials : 0.968599E-02 0.134528E-03 - ion-ion interaction : 0.118242E+01 0.164225E-01 - structure factors : 0.853717E-01 0.118572E-02 - phase factors : 0.660419E-04 0.917249E-06 - masking and packing : 0.378009E+00 0.525012E-02 - queue fft : 0.342676E+01 0.475939E-01 - queue fft (serial) : 0.186352E+01 0.258822E-01 - queue fft (message passing): 0.130570E+01 0.181347E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:10 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506204 mode=bracket - new step= 0.01 predicted energy= -208.511605 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.765 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252510 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116043E+03 -0.64689E-06 0.57683E-04 - 20 -0.2085116056E+03 -0.18410E-07 0.34256E-07 - 30 -0.2085116056E+03 -0.12203E-08 0.12447E-08 - 40 -0.2085116056E+03 -0.71360E-09 0.16141E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116056E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433860619E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595668522E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249264676E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022717705E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474003197E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438476933E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256500065E+01 ( -0.67844E-01/electron) - V_Coul (planewave) : 0.9191337043E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787089060E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348809132E+00 - - orbital energies: - 0.7096398E+00 ( 19.310eV) - 0.6124254E+00 ( 16.665eV) - 0.5820498E+00 ( 15.839eV) - 0.5678651E+00 ( 15.453eV) - 0.5609590E+00 ( 15.265eV) - 0.5501081E+00 ( 14.969eV) - 0.5477578E+00 ( 14.905eV) - 0.5406583E+00 ( 14.712eV) - 0.5336317E+00 ( 14.521eV) - 0.5173561E+00 ( 14.078eV) - 0.5092419E+00 ( 13.857eV) - 0.4908395E+00 ( 13.357eV) - 0.4714942E+00 ( 12.830eV) - 0.4670990E+00 ( 12.711eV) - 0.4638217E+00 ( 12.621eV) - 0.4332339E+00 ( 11.789eV) - 0.4269391E+00 ( 11.618eV) - 0.4260198E+00 ( 11.593eV) - 0.4035885E+00 ( 10.982eV) - 0.3899393E+00 ( 10.611eV) - 0.3620547E+00 ( 9.852eV) - 0.3549771E+00 ( 9.659eV) - 0.3354552E+00 ( 9.128eV) - 0.3291302E+00 ( 8.956eV) - 0.3206643E+00 ( 8.726eV) - 0.3195657E+00 ( 8.696eV) - 0.3145486E+00 ( 8.559eV) - 0.3013566E+00 ( 8.200eV) - 0.2770153E+00 ( 7.538eV) - 0.2382017E+00 ( 6.482eV) - 0.2091505E+00 ( 5.691eV) - 0.2030979E+00 ( 5.527eV) - 0.1864541E+00 ( 5.074eV) - 0.1855410E+00 ( 5.049eV) - 0.1682624E+00 ( 4.579eV) - 0.1560847E+00 ( 4.247eV) - -0.5345374E-01 ( -1.455eV) - -0.8714662E-01 ( -2.371eV) - -0.1124405E+00 ( -3.060eV) - -0.1271659E+00 ( -3.460eV) - -0.1334913E+00 ( -3.633eV) - -0.1460720E+00 ( -3.975eV) - -0.1739148E+00 ( -4.733eV) - -0.2293621E+00 ( -6.241eV) - -0.2474430E+00 ( -6.733eV) - -0.2844399E+00 ( -7.740eV) - -0.3046183E+00 ( -8.289eV) - -0.3973768E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116056E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306943E+01 - main loop : 0.110419E+02 - epilogue : 0.357471E-01 - total : 0.141471E+02 - cputime/step: 0.151259E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.879688E-01 0.120505E-02 - dot products : 0.208453E+01 0.285552E-01 - geodesic : 0.204811E+01 0.280564E-01 - ffm_dgemm : 0.385338E+00 0.527861E-02 - fmf_dgemm : 0.150015E+01 0.205500E-01 - m_diagonalize : 0.382376E-01 0.523802E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258142E+00 0.353620E-02 - local pseudopotentials : 0.622034E-03 0.852101E-05 - non-local pseudopotentials : 0.258259E+01 0.353779E-01 - hartree potentials : 0.101037E-01 0.138407E-03 - ion-ion interaction : 0.118153E+01 0.161854E-01 - structure factors : 0.874362E-01 0.119776E-02 - phase factors : 0.579357E-04 0.793640E-06 - masking and packing : 0.356733E+00 0.488675E-02 - queue fft : 0.336216E+01 0.460570E-01 - queue fft (serial) : 0.184861E+01 0.253235E-01 - queue fft (message passing): 0.124953E+01 0.171169E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:24 2011 <<< - - -------- - Step 143 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93918099 5.54674521 3.02106334 - 2 Si 14.0000 4.34956393 6.43897642 6.57839880 - 3 Si 14.0000 1.94033871 10.00567713 3.37628686 - 4 Si 14.0000 3.34840622 1.98004450 6.22317528 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19261049 9.29806827 8.72093261 - 7 Mg 12.0000 4.09613443 2.68765337 0.87852952 - 8 O 8.0000 0.11001684 8.31721492 1.61027769 - 9 O 8.0000 5.17872808 3.66850672 7.98918445 - 10 O 8.0000 3.46283483 7.28755126 3.37333248 - 11 O 8.0000 1.82591009 4.69817037 6.22612966 - 12 O 8.0000 0.51487237 5.97696168 9.51316718 - 13 O 8.0000 4.77387256 6.00875995 0.08629496 - 14 O 8.0000 1.25978914 2.18918290 2.37359147 - 15 O 8.0000 4.02895579 9.79653873 7.22587067 - 16 O 8.0000 4.56737734 11.37940984 3.52403815 - 17 O 8.0000 0.72136759 0.60631179 6.07542399 - 18 O 8.0000 0.09146674 7.81681767 5.59467228 - 19 O 8.0000 5.19727819 4.16890397 4.00478986 - 20 H 1.0000 5.50718480 9.36887108 4.82674930 - 21 H 1.0000 -0.21843988 2.61685056 4.77271284 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.765 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:24 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.765 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252510 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116056E+03 -0.31301E-09 0.31798E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116056E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433860661E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595668565E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249264686E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022717705E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474003204E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438476938E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256500574E+01 ( -0.67844E-01/electron) - V_Coul (planewave) : 0.9191337130E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787089071E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348809111E+00 - - orbital energies: - 0.7096398E+00 ( 19.310eV) - 0.6124254E+00 ( 16.665eV) - 0.5820498E+00 ( 15.839eV) - 0.5678651E+00 ( 15.453eV) - 0.5609590E+00 ( 15.265eV) - 0.5501081E+00 ( 14.969eV) - 0.5477578E+00 ( 14.905eV) - 0.5406583E+00 ( 14.712eV) - 0.5336317E+00 ( 14.521eV) - 0.5173561E+00 ( 14.078eV) - 0.5092419E+00 ( 13.857eV) - 0.4908395E+00 ( 13.357eV) - 0.4714942E+00 ( 12.830eV) - 0.4670990E+00 ( 12.711eV) - 0.4638217E+00 ( 12.621eV) - 0.4332339E+00 ( 11.789eV) - 0.4269391E+00 ( 11.618eV) - 0.4260198E+00 ( 11.593eV) - 0.4035885E+00 ( 10.982eV) - 0.3899393E+00 ( 10.611eV) - 0.3620547E+00 ( 9.852eV) - 0.3549771E+00 ( 9.659eV) - 0.3354552E+00 ( 9.128eV) - 0.3291302E+00 ( 8.956eV) - 0.3206643E+00 ( 8.726eV) - 0.3195657E+00 ( 8.696eV) - 0.3145486E+00 ( 8.559eV) - 0.3013567E+00 ( 8.200eV) - 0.2770153E+00 ( 7.538eV) - 0.2382017E+00 ( 6.482eV) - 0.2091505E+00 ( 5.691eV) - 0.2030979E+00 ( 5.527eV) - 0.1864541E+00 ( 5.074eV) - 0.1855410E+00 ( 5.049eV) - 0.1682624E+00 ( 4.579eV) - 0.1560847E+00 ( 4.247eV) - -0.5345374E-01 ( -1.455eV) - -0.8714660E-01 ( -2.371eV) - -0.1124405E+00 ( -3.060eV) - -0.1271659E+00 ( -3.460eV) - -0.1334913E+00 ( -3.633eV) - -0.1460720E+00 ( -3.975eV) - -0.1739148E+00 ( -4.733eV) - -0.2293621E+00 ( -6.241eV) - -0.2474429E+00 ( -6.733eV) - -0.2844399E+00 ( -7.740eV) - -0.3046183E+00 ( -8.289eV) - -0.3973768E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116056E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00053 -0.00437 0.00204 ) - 2 Si ( 0.00053 0.00437 -0.00204 ) - 3 Si ( 0.00090 0.00104 0.00490 ) - 4 Si ( -0.00090 -0.00104 -0.00490 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00109 -0.00127 0.00035 ) - 7 Mg ( -0.00109 0.00127 -0.00035 ) - 8 O ( -0.01142 0.01338 -0.00572 ) - 9 O ( 0.01142 -0.01338 0.00572 ) - 10 O ( -0.00341 0.00531 0.00037 ) - 11 O ( 0.00341 -0.00531 -0.00037 ) - 12 O ( 0.00059 0.00911 0.00167 ) - 13 O ( -0.00059 -0.00911 -0.00167 ) - 14 O ( 0.00208 0.01563 -0.00721 ) - 15 O ( -0.00208 -0.01563 0.00721 ) - 16 O ( 0.00128 0.00139 0.00048 ) - 17 O ( -0.00128 -0.00139 -0.00048 ) - 18 O ( 0.00210 0.00221 -0.00186 ) - 19 O ( -0.00210 -0.00221 0.00186 ) - 20 H ( 0.00136 0.00475 -0.00004 ) - 21 H ( -0.00136 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415211E-01 - |F|/nion = 0.197719E-02 - max|Fatom|= 0.184926E-01 ( 0.951eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00055 0.00375 0.00495 ) - ( 0.00644 0.00074 -0.00142 ) - ( 0.00835 -0.00183 0.00605 ) - =================================================== - |S| = 0.13876E-01 - pressure = 0.208E-02 au - = 0.612E+00 Mbar - = 0.612E+02 GPa - = 0.604E+06 atm - - - dE/da = -0.00041 - dE/db = 0.00074 - dE/dc = 0.00511 - dE/dalpha = 0.02027 - dE/dbeta = -0.05639 - dE/dgamma = -0.03812 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220587E+00 - main loop : 0.555005E+01 - epilogue : 0.355320E-01 - total : 0.580617E+01 - cputime/step: 0.138751E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346179E-01 0.865448E-02 - dot products : 0.310176E+00 0.775441E-01 - geodesic : 0.428913E-01 0.107228E-01 - ffm_dgemm : 0.133758E-01 0.334394E-02 - fmf_dgemm : 0.396824E-01 0.992060E-02 - m_diagonalize : 0.234103E-02 0.585258E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141778E-01 0.354445E-02 - local pseudopotentials : 0.516486E-02 0.129122E-02 - non-local pseudopotentials : 0.509188E+00 0.127297E+00 - hartree potentials : 0.593662E-03 0.148416E-03 - ion-ion interaction : 0.124210E+01 0.310524E+00 - structure factors : 0.317035E-01 0.792587E-02 - phase factors : 0.572205E-04 0.143051E-04 - masking and packing : 0.481369E-01 0.120342E-01 - queue fft : 0.192175E+00 0.480437E-01 - queue fft (serial) : 0.103876E+00 0.259689E-01 - queue fft (message passing): 0.738375E-01 0.184594E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:30 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 143 -208.51160565 -1.5D-06 0.17154 0.05040 0.00000 0.00001 8022.7 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992646041683 48.00000000000000 7.3539583169690559E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.898 beta= 98.358 gamma= 88.812 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255083 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062038E+03 -0.53326E-06 0.55801E-04 - 20 -0.2085062049E+03 -0.15948E-07 0.26188E-07 - 30 -0.2085062049E+03 -0.10975E-08 0.11150E-08 - 40 -0.2085062049E+03 -0.82575E-09 0.43495E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062049E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433796214E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596215779E+02 ( 0.95754E+00/electron) - exc-corr energy : -0.5249299005E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022604323E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473915050E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438581596E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248285689E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9192431558E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787141311E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348754079E+00 - - orbital energies: - 0.7099984E+00 ( 19.320eV) - 0.6122281E+00 ( 16.660eV) - 0.5821429E+00 ( 15.841eV) - 0.5678108E+00 ( 15.451eV) - 0.5609574E+00 ( 15.265eV) - 0.5501446E+00 ( 14.970eV) - 0.5477355E+00 ( 14.905eV) - 0.5407430E+00 ( 14.714eV) - 0.5336426E+00 ( 14.521eV) - 0.5175037E+00 ( 14.082eV) - 0.5091953E+00 ( 13.856eV) - 0.4908080E+00 ( 13.356eV) - 0.4713575E+00 ( 12.826eV) - 0.4671764E+00 ( 12.713eV) - 0.4640331E+00 ( 12.627eV) - 0.4332240E+00 ( 11.789eV) - 0.4272187E+00 ( 11.625eV) - 0.4260121E+00 ( 11.592eV) - 0.4036909E+00 ( 10.985eV) - 0.3899053E+00 ( 10.610eV) - 0.3620406E+00 ( 9.852eV) - 0.3550213E+00 ( 9.661eV) - 0.3353448E+00 ( 9.125eV) - 0.3292007E+00 ( 8.958eV) - 0.3206760E+00 ( 8.726eV) - 0.3196626E+00 ( 8.699eV) - 0.3145595E+00 ( 8.560eV) - 0.3013098E+00 ( 8.199eV) - 0.2770268E+00 ( 7.538eV) - 0.2382579E+00 ( 6.483eV) - 0.2091576E+00 ( 5.692eV) - 0.2029783E+00 ( 5.523eV) - 0.1863858E+00 ( 5.072eV) - 0.1854099E+00 ( 5.045eV) - 0.1682463E+00 ( 4.578eV) - 0.1560826E+00 ( 4.247eV) - -0.5348312E-01 ( -1.455eV) - -0.8720751E-01 ( -2.373eV) - -0.1124471E+00 ( -3.060eV) - -0.1272976E+00 ( -3.464eV) - -0.1336212E+00 ( -3.636eV) - -0.1460759E+00 ( -3.975eV) - -0.1739693E+00 ( -4.734eV) - -0.2293743E+00 ( -6.242eV) - -0.2474993E+00 ( -6.735eV) - -0.2846700E+00 ( -7.746eV) - -0.3047763E+00 ( -8.293eV) - -0.3974858E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062049E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308155E+01 - main loop : 0.107518E+02 - epilogue : 0.391901E-01 - total : 0.138725E+02 - cputime/step: 0.151434E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.879700E-01 0.123901E-02 - dot products : 0.188126E+01 0.264966E-01 - geodesic : 0.191953E+01 0.270356E-01 - ffm_dgemm : 0.381027E+00 0.536657E-02 - fmf_dgemm : 0.154546E+01 0.217670E-01 - m_diagonalize : 0.371704E-01 0.523527E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251304E+00 0.353949E-02 - local pseudopotentials : 0.570059E-03 0.802900E-05 - non-local pseudopotentials : 0.245564E+01 0.345865E-01 - hartree potentials : 0.951314E-02 0.133988E-03 - ion-ion interaction : 0.118301E+01 0.166622E-01 - structure factors : 0.849042E-01 0.119583E-02 - phase factors : 0.529289E-04 0.745478E-06 - masking and packing : 0.374397E+00 0.527320E-02 - queue fft : 0.339411E+01 0.478043E-01 - queue fft (serial) : 0.184650E+01 0.260070E-01 - queue fft (message passing): 0.129642E+01 0.182595E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:44 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506205 mode=bracket - new step= 0.01 predicted energy= -208.511606 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.766 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252539 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116057E+03 -0.64459E-06 0.57283E-04 - 20 -0.2085116070E+03 -0.18320E-07 0.34120E-07 - 30 -0.2085116071E+03 -0.12161E-08 0.12399E-08 - 40 -0.2085116071E+03 -0.93267E-09 0.49123E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116071E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433859126E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595680843E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249266399E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022716402E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474004071E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438479909E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256527539E+01 ( -0.67844E-01/electron) - V_Coul (planewave) : 0.9191361687E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787091427E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348811124E+00 - - orbital energies: - 0.7096430E+00 ( 19.311eV) - 0.6124247E+00 ( 16.665eV) - 0.5820506E+00 ( 15.839eV) - 0.5678647E+00 ( 15.453eV) - 0.5609597E+00 ( 15.265eV) - 0.5501094E+00 ( 14.969eV) - 0.5477563E+00 ( 14.905eV) - 0.5406578E+00 ( 14.712eV) - 0.5336331E+00 ( 14.521eV) - 0.5173569E+00 ( 14.078eV) - 0.5092417E+00 ( 13.857eV) - 0.4908394E+00 ( 13.357eV) - 0.4714916E+00 ( 12.830eV) - 0.4671000E+00 ( 12.711eV) - 0.4638224E+00 ( 12.621eV) - 0.4332344E+00 ( 11.789eV) - 0.4269409E+00 ( 11.618eV) - 0.4260193E+00 ( 11.593eV) - 0.4035894E+00 ( 10.982eV) - 0.3899389E+00 ( 10.611eV) - 0.3620550E+00 ( 9.852eV) - 0.3549772E+00 ( 9.659eV) - 0.3354539E+00 ( 9.128eV) - 0.3291306E+00 ( 8.956eV) - 0.3206656E+00 ( 8.726eV) - 0.3195653E+00 ( 8.696eV) - 0.3145481E+00 ( 8.559eV) - 0.3013551E+00 ( 8.200eV) - 0.2770157E+00 ( 7.538eV) - 0.2382018E+00 ( 6.482eV) - 0.2091496E+00 ( 5.691eV) - 0.2030959E+00 ( 5.527eV) - 0.1864534E+00 ( 5.074eV) - 0.1855394E+00 ( 5.049eV) - 0.1682620E+00 ( 4.579eV) - 0.1560834E+00 ( 4.247eV) - -0.5345390E-01 ( -1.455eV) - -0.8714742E-01 ( -2.371eV) - -0.1124396E+00 ( -3.060eV) - -0.1271671E+00 ( -3.460eV) - -0.1334921E+00 ( -3.633eV) - -0.1460716E+00 ( -3.975eV) - -0.1739147E+00 ( -4.732eV) - -0.2293617E+00 ( -6.241eV) - -0.2474431E+00 ( -6.733eV) - -0.2844419E+00 ( -7.740eV) - -0.3046198E+00 ( -8.289eV) - -0.3973777E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116071E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308797E+01 - main loop : 0.108779E+02 - epilogue : 0.361180E-01 - total : 0.140020E+02 - cputime/step: 0.151082E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.862606E-01 0.119806E-02 - dot products : 0.204887E+01 0.284565E-01 - geodesic : 0.196371E+01 0.272738E-01 - ffm_dgemm : 0.369965E+00 0.513841E-02 - fmf_dgemm : 0.145244E+01 0.201728E-01 - m_diagonalize : 0.366817E-01 0.509467E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254277E+00 0.353162E-02 - local pseudopotentials : 0.532866E-03 0.740091E-05 - non-local pseudopotentials : 0.258142E+01 0.358531E-01 - hartree potentials : 0.100243E-01 0.139227E-03 - ion-ion interaction : 0.118197E+01 0.164162E-01 - structure factors : 0.877004E-01 0.121806E-02 - phase factors : 0.560284E-04 0.778172E-06 - masking and packing : 0.349523E+00 0.485449E-02 - queue fft : 0.331244E+01 0.460061E-01 - queue fft (serial) : 0.182308E+01 0.253205E-01 - queue fft (message passing): 0.122752E+01 0.170489E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:58 2011 <<< - - -------- - Step 144 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93916090 5.54672901 3.02105678 - 2 Si 14.0000 4.34955182 6.43893462 6.57839834 - 3 Si 14.0000 1.94032836 10.00565485 3.37630816 - 4 Si 14.0000 3.34838436 1.98000877 6.22314695 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19257916 9.29805323 8.72093931 - 7 Mg 12.0000 4.09613356 2.68761040 0.87851580 - 8 O 8.0000 0.11000814 8.31721863 1.61028929 - 9 O 8.0000 5.17870458 3.66844500 7.98916583 - 10 O 8.0000 3.46281520 7.28751505 3.37333063 - 11 O 8.0000 1.82589751 4.69814858 6.22612448 - 12 O 8.0000 0.51483355 5.97695525 9.51316236 - 13 O 8.0000 4.77387917 6.00870838 0.08629275 - 14 O 8.0000 1.25977287 2.18917602 2.37359307 - 15 O 8.0000 4.02893985 9.79648761 7.22586205 - 16 O 8.0000 4.56736372 11.37936285 3.52403609 - 17 O 8.0000 0.72134900 0.60630078 6.07541902 - 18 O 8.0000 0.09144021 7.81682087 5.59465428 - 19 O 8.0000 5.19727251 4.16884276 4.00480083 - 20 H 1.0000 5.50717525 9.36881869 4.82674957 - 21 H 1.0000 -0.21846253 2.61684494 4.77270554 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.766 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.766 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252539 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116071E+03 -0.53954E-09 0.43570E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116071E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433859194E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595680914E+02 ( 0.95743E+00/electron) - exc-corr energy : -0.5249266408E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022716402E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474004078E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438479918E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256527981E+01 ( -0.67844E-01/electron) - V_Coul (planewave) : 0.9191361827E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787091438E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348811085E+00 - - orbital energies: - 0.7096430E+00 ( 19.311eV) - 0.6124247E+00 ( 16.665eV) - 0.5820506E+00 ( 15.839eV) - 0.5678647E+00 ( 15.453eV) - 0.5609597E+00 ( 15.265eV) - 0.5501094E+00 ( 14.969eV) - 0.5477563E+00 ( 14.905eV) - 0.5406578E+00 ( 14.712eV) - 0.5336331E+00 ( 14.521eV) - 0.5173569E+00 ( 14.078eV) - 0.5092417E+00 ( 13.857eV) - 0.4908394E+00 ( 13.357eV) - 0.4714916E+00 ( 12.830eV) - 0.4671000E+00 ( 12.711eV) - 0.4638224E+00 ( 12.621eV) - 0.4332344E+00 ( 11.789eV) - 0.4269409E+00 ( 11.618eV) - 0.4260193E+00 ( 11.593eV) - 0.4035894E+00 ( 10.982eV) - 0.3899389E+00 ( 10.611eV) - 0.3620550E+00 ( 9.852eV) - 0.3549772E+00 ( 9.659eV) - 0.3354539E+00 ( 9.128eV) - 0.3291306E+00 ( 8.956eV) - 0.3206656E+00 ( 8.726eV) - 0.3195653E+00 ( 8.696eV) - 0.3145481E+00 ( 8.559eV) - 0.3013551E+00 ( 8.200eV) - 0.2770157E+00 ( 7.538eV) - 0.2382018E+00 ( 6.482eV) - 0.2091496E+00 ( 5.691eV) - 0.2030959E+00 ( 5.527eV) - 0.1864534E+00 ( 5.074eV) - 0.1855395E+00 ( 5.049eV) - 0.1682620E+00 ( 4.579eV) - 0.1560834E+00 ( 4.247eV) - -0.5345388E-01 ( -1.455eV) - -0.8714740E-01 ( -2.371eV) - -0.1124396E+00 ( -3.060eV) - -0.1271670E+00 ( -3.460eV) - -0.1334921E+00 ( -3.633eV) - -0.1460716E+00 ( -3.975eV) - -0.1739147E+00 ( -4.732eV) - -0.2293617E+00 ( -6.241eV) - -0.2474431E+00 ( -6.733eV) - -0.2844418E+00 ( -7.740eV) - -0.3046198E+00 ( -8.289eV) - -0.3973777E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116071E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00052 -0.00437 0.00204 ) - 2 Si ( 0.00052 0.00437 -0.00204 ) - 3 Si ( 0.00090 0.00103 0.00489 ) - 4 Si ( -0.00090 -0.00103 -0.00489 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00110 -0.00127 0.00035 ) - 7 Mg ( -0.00110 0.00127 -0.00035 ) - 8 O ( -0.01142 0.01337 -0.00572 ) - 9 O ( 0.01142 -0.01337 0.00572 ) - 10 O ( -0.00341 0.00530 0.00036 ) - 11 O ( 0.00341 -0.00530 -0.00036 ) - 12 O ( 0.00059 0.00911 0.00167 ) - 13 O ( -0.00059 -0.00911 -0.00167 ) - 14 O ( 0.00209 0.01563 -0.00721 ) - 15 O ( -0.00209 -0.01563 0.00721 ) - 16 O ( 0.00128 0.00139 0.00047 ) - 17 O ( -0.00128 -0.00139 -0.00047 ) - 18 O ( 0.00211 0.00219 -0.00185 ) - 19 O ( -0.00211 -0.00219 0.00185 ) - 20 H ( 0.00135 0.00475 -0.00004 ) - 21 H ( -0.00135 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415153E-01 - |F|/nion = 0.197692E-02 - max|Fatom|= 0.184908E-01 ( 0.951eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00055 0.00373 0.00494 ) - ( 0.00642 0.00074 -0.00142 ) - ( 0.00835 -0.00183 0.00604 ) - =================================================== - |S| = 0.13854E-01 - pressure = 0.208E-02 au - = 0.612E+00 Mbar - = 0.612E+02 GPa - = 0.604E+06 atm - - - dE/da = -0.00041 - dE/db = 0.00074 - dE/dc = 0.00510 - dE/dalpha = 0.02030 - dE/dbeta = -0.05636 - dE/dgamma = -0.03795 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221229E+00 - main loop : 0.558017E+01 - epilogue : 0.359471E-01 - total : 0.583735E+01 - cputime/step: 0.139504E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.334725E-01 0.836813E-02 - dot products : 0.343318E+00 0.858295E-01 - geodesic : 0.759847E-01 0.189962E-01 - ffm_dgemm : 0.138772E-01 0.346929E-02 - fmf_dgemm : 0.391896E-01 0.979739E-02 - m_diagonalize : 0.236607E-02 0.591516E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141430E-01 0.353575E-02 - local pseudopotentials : 0.475430E-02 0.118858E-02 - non-local pseudopotentials : 0.513470E+00 0.128367E+00 - hartree potentials : 0.579357E-03 0.144839E-03 - ion-ion interaction : 0.124104E+01 0.310260E+00 - structure factors : 0.319836E-01 0.799590E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.463398E-01 0.115849E-01 - queue fft : 0.187834E+00 0.469586E-01 - queue fft (serial) : 0.102357E+00 0.255893E-01 - queue fft (message passing): 0.703971E-01 0.175993E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 144 -208.51160710 -1.5D-06 0.17157 0.05039 0.00000 0.00001 8056.4 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992646479246 48.00000000000000 7.3535207540942338E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.358 gamma= 88.812 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255124 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062050E+03 -0.53123E-06 0.55408E-04 - 20 -0.2085062061E+03 -0.15734E-07 0.26095E-07 - 30 -0.2085062061E+03 -0.10839E-08 0.10986E-08 - 40 -0.2085062061E+03 -0.81228E-09 0.42418E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062061E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433798542E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596229324E+02 ( 0.95755E+00/electron) - exc-corr energy : -0.5249300131E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022603258E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473915676E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438584305E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248309336E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9192458647E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787142883E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348753201E+00 - - orbital energies: - 0.7100013E+00 ( 19.320eV) - 0.6122290E+00 ( 16.660eV) - 0.5821444E+00 ( 15.841eV) - 0.5678114E+00 ( 15.451eV) - 0.5609583E+00 ( 15.265eV) - 0.5501452E+00 ( 14.970eV) - 0.5477350E+00 ( 14.905eV) - 0.5407429E+00 ( 14.714eV) - 0.5336445E+00 ( 14.521eV) - 0.5175045E+00 ( 14.082eV) - 0.5091954E+00 ( 13.856eV) - 0.4908081E+00 ( 13.356eV) - 0.4713563E+00 ( 12.826eV) - 0.4671774E+00 ( 12.713eV) - 0.4640338E+00 ( 12.627eV) - 0.4332244E+00 ( 11.789eV) - 0.4272207E+00 ( 11.625eV) - 0.4260123E+00 ( 11.592eV) - 0.4036916E+00 ( 10.985eV) - 0.3899041E+00 ( 10.610eV) - 0.3620411E+00 ( 9.852eV) - 0.3550216E+00 ( 9.661eV) - 0.3353442E+00 ( 9.125eV) - 0.3292007E+00 ( 8.958eV) - 0.3206772E+00 ( 8.726eV) - 0.3196626E+00 ( 8.699eV) - 0.3145592E+00 ( 8.560eV) - 0.3013093E+00 ( 8.199eV) - 0.2770279E+00 ( 7.538eV) - 0.2382578E+00 ( 6.483eV) - 0.2091574E+00 ( 5.692eV) - 0.2029769E+00 ( 5.523eV) - 0.1863861E+00 ( 5.072eV) - 0.1854095E+00 ( 5.045eV) - 0.1682459E+00 ( 4.578eV) - 0.1560816E+00 ( 4.247eV) - -0.5348266E-01 ( -1.455eV) - -0.8720810E-01 ( -2.373eV) - -0.1124457E+00 ( -3.060eV) - -0.1272982E+00 ( -3.464eV) - -0.1336211E+00 ( -3.636eV) - -0.1460755E+00 ( -3.975eV) - -0.1739688E+00 ( -4.734eV) - -0.2293739E+00 ( -6.242eV) - -0.2474986E+00 ( -6.735eV) - -0.2846709E+00 ( -7.746eV) - -0.3047774E+00 ( -8.293eV) - -0.3974862E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062061E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308597E+01 - main loop : 0.108030E+02 - epilogue : 0.382950E-01 - total : 0.139273E+02 - cputime/step: 0.152155E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.875371E-01 0.123292E-02 - dot products : 0.191844E+01 0.270203E-01 - geodesic : 0.192520E+01 0.271155E-01 - ffm_dgemm : 0.378621E+00 0.533268E-02 - fmf_dgemm : 0.154487E+01 0.217587E-01 - m_diagonalize : 0.368521E-01 0.519044E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251178E+00 0.353772E-02 - local pseudopotentials : 0.580072E-03 0.817003E-05 - non-local pseudopotentials : 0.252368E+01 0.355448E-01 - hartree potentials : 0.964236E-02 0.135808E-03 - ion-ion interaction : 0.118250E+01 0.166550E-01 - structure factors : 0.855238E-01 0.120456E-02 - phase factors : 0.660419E-04 0.930168E-06 - masking and packing : 0.368424E+00 0.518907E-02 - queue fft : 0.337084E+01 0.474766E-01 - queue fft (serial) : 0.183675E+01 0.258697E-01 - queue fft (message passing): 0.127929E+01 0.180181E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:18 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506206 mode=bracket - new step= 0.01 predicted energy= -208.511608 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.766 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252568 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116072E+03 -0.64223E-06 0.56899E-04 - 20 -0.2085116085E+03 -0.18235E-07 0.33975E-07 - 30 -0.2085116085E+03 -0.12109E-08 0.12332E-08 - 40 -0.2085116086E+03 -0.92959E-09 0.48867E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116086E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433857916E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595693366E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249268133E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022715108E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474004933E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438482906E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256552812E+01 ( -0.67845E-01/electron) - V_Coul (planewave) : 0.9191386733E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787093808E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348812910E+00 - - orbital energies: - 0.7096462E+00 ( 19.311eV) - 0.6124240E+00 ( 16.665eV) - 0.5820515E+00 ( 15.839eV) - 0.5678643E+00 ( 15.452eV) - 0.5609604E+00 ( 15.265eV) - 0.5501108E+00 ( 14.969eV) - 0.5477550E+00 ( 14.905eV) - 0.5406574E+00 ( 14.712eV) - 0.5336345E+00 ( 14.521eV) - 0.5173576E+00 ( 14.078eV) - 0.5092415E+00 ( 13.857eV) - 0.4908393E+00 ( 13.357eV) - 0.4714890E+00 ( 12.830eV) - 0.4671009E+00 ( 12.711eV) - 0.4638232E+00 ( 12.621eV) - 0.4332349E+00 ( 11.789eV) - 0.4269426E+00 ( 11.618eV) - 0.4260189E+00 ( 11.593eV) - 0.4035904E+00 ( 10.982eV) - 0.3899385E+00 ( 10.611eV) - 0.3620554E+00 ( 9.852eV) - 0.3549774E+00 ( 9.660eV) - 0.3354527E+00 ( 9.128eV) - 0.3291310E+00 ( 8.956eV) - 0.3206670E+00 ( 8.726eV) - 0.3195649E+00 ( 8.696eV) - 0.3145476E+00 ( 8.559eV) - 0.3013536E+00 ( 8.200eV) - 0.2770161E+00 ( 7.538eV) - 0.2382018E+00 ( 6.482eV) - 0.2091486E+00 ( 5.691eV) - 0.2030938E+00 ( 5.527eV) - 0.1864528E+00 ( 5.074eV) - 0.1855380E+00 ( 5.049eV) - 0.1682616E+00 ( 4.579eV) - 0.1560822E+00 ( 4.247eV) - -0.5345389E-01 ( -1.455eV) - -0.8714817E-01 ( -2.371eV) - -0.1124389E+00 ( -3.060eV) - -0.1271681E+00 ( -3.460eV) - -0.1334929E+00 ( -3.633eV) - -0.1460712E+00 ( -3.975eV) - -0.1739147E+00 ( -4.732eV) - -0.2293613E+00 ( -6.241eV) - -0.2474432E+00 ( -6.733eV) - -0.2844438E+00 ( -7.740eV) - -0.3046212E+00 ( -8.289eV) - -0.3973784E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116086E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307083E+01 - main loop : 0.108068E+02 - epilogue : 0.354280E-01 - total : 0.139131E+02 - cputime/step: 0.150094E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.881803E-01 0.122473E-02 - dot products : 0.198166E+01 0.275231E-01 - geodesic : 0.198211E+01 0.275293E-01 - ffm_dgemm : 0.377618E+00 0.524470E-02 - fmf_dgemm : 0.147756E+01 0.205216E-01 - m_diagonalize : 0.369551E-01 0.513266E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254623E+00 0.353643E-02 - local pseudopotentials : 0.653982E-03 0.908309E-05 - non-local pseudopotentials : 0.244180E+01 0.339139E-01 - hartree potentials : 0.964141E-02 0.133908E-03 - ion-ion interaction : 0.118390E+01 0.164431E-01 - structure factors : 0.846558E-01 0.117577E-02 - phase factors : 0.557899E-04 0.774860E-06 - masking and packing : 0.370379E+00 0.514416E-02 - queue fft : 0.337647E+01 0.468954E-01 - queue fft (serial) : 0.184111E+01 0.255710E-01 - queue fft (message passing): 0.127864E+01 0.177590E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:32 2011 <<< - - -------- - Step 145 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93914091 5.54671285 3.02105018 - 2 Si 14.0000 4.34953973 6.43889332 6.57839793 - 3 Si 14.0000 1.94031796 10.00563269 3.37632946 - 4 Si 14.0000 3.34836268 1.97997348 6.22311866 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19254807 9.29803846 8.72094608 - 7 Mg 12.0000 4.09613257 2.68756771 0.87850203 - 8 O 8.0000 0.10999950 8.31722227 1.61030077 - 9 O 8.0000 5.17868114 3.66838390 7.98914735 - 10 O 8.0000 3.46279562 7.28747910 3.37332879 - 11 O 8.0000 1.82588502 4.69812707 6.22611933 - 12 O 8.0000 0.51479494 5.97694895 9.51315748 - 13 O 8.0000 4.77388571 6.00865722 0.08629064 - 14 O 8.0000 1.25975673 2.18916929 2.37359475 - 15 O 8.0000 4.02892391 9.79643688 7.22585337 - 16 O 8.0000 4.56735017 11.37931625 3.52403395 - 17 O 8.0000 0.72133047 0.60628992 6.07541417 - 18 O 8.0000 0.09141385 7.81682407 5.59463643 - 19 O 8.0000 5.19726679 4.16878209 4.00481168 - 20 H 1.0000 5.50716567 9.36876678 4.82674979 - 21 H 1.0000 -0.21848503 2.61683938 4.77269833 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.766 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:32 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.336 gamma= 88.766 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252568 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116086E+03 -0.53265E-09 0.43416E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116086E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433857983E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595693436E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249268143E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022715108E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474004940E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438482914E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256553254E+01 ( -0.67845E-01/electron) - V_Coul (planewave) : 0.9191386873E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787093819E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348812872E+00 - - orbital energies: - 0.7096462E+00 ( 19.311eV) - 0.6124241E+00 ( 16.665eV) - 0.5820515E+00 ( 15.839eV) - 0.5678643E+00 ( 15.452eV) - 0.5609604E+00 ( 15.265eV) - 0.5501108E+00 ( 14.969eV) - 0.5477550E+00 ( 14.905eV) - 0.5406574E+00 ( 14.712eV) - 0.5336345E+00 ( 14.521eV) - 0.5173576E+00 ( 14.078eV) - 0.5092415E+00 ( 13.857eV) - 0.4908393E+00 ( 13.357eV) - 0.4714890E+00 ( 12.830eV) - 0.4671009E+00 ( 12.711eV) - 0.4638232E+00 ( 12.621eV) - 0.4332349E+00 ( 11.789eV) - 0.4269426E+00 ( 11.618eV) - 0.4260189E+00 ( 11.593eV) - 0.4035904E+00 ( 10.982eV) - 0.3899385E+00 ( 10.611eV) - 0.3620554E+00 ( 9.852eV) - 0.3549774E+00 ( 9.660eV) - 0.3354527E+00 ( 9.128eV) - 0.3291310E+00 ( 8.956eV) - 0.3206670E+00 ( 8.726eV) - 0.3195649E+00 ( 8.696eV) - 0.3145476E+00 ( 8.559eV) - 0.3013536E+00 ( 8.200eV) - 0.2770161E+00 ( 7.538eV) - 0.2382019E+00 ( 6.482eV) - 0.2091486E+00 ( 5.691eV) - 0.2030938E+00 ( 5.527eV) - 0.1864528E+00 ( 5.074eV) - 0.1855380E+00 ( 5.049eV) - 0.1682616E+00 ( 4.579eV) - 0.1560822E+00 ( 4.247eV) - -0.5345387E-01 ( -1.455eV) - -0.8714815E-01 ( -2.371eV) - -0.1124389E+00 ( -3.060eV) - -0.1271681E+00 ( -3.460eV) - -0.1334929E+00 ( -3.633eV) - -0.1460712E+00 ( -3.975eV) - -0.1739147E+00 ( -4.732eV) - -0.2293613E+00 ( -6.241eV) - -0.2474432E+00 ( -6.733eV) - -0.2844438E+00 ( -7.740eV) - -0.3046212E+00 ( -8.289eV) - -0.3973784E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116086E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00052 -0.00437 0.00204 ) - 2 Si ( 0.00052 0.00437 -0.00204 ) - 3 Si ( 0.00090 0.00103 0.00489 ) - 4 Si ( -0.00090 -0.00103 -0.00489 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00110 -0.00127 0.00035 ) - 7 Mg ( -0.00110 0.00127 -0.00035 ) - 8 O ( -0.01141 0.01337 -0.00573 ) - 9 O ( 0.01141 -0.01337 0.00573 ) - 10 O ( -0.00341 0.00530 0.00036 ) - 11 O ( 0.00341 -0.00530 -0.00036 ) - 12 O ( 0.00059 0.00911 0.00167 ) - 13 O ( -0.00059 -0.00911 -0.00167 ) - 14 O ( 0.00209 0.01563 -0.00721 ) - 15 O ( -0.00209 -0.01563 0.00721 ) - 16 O ( 0.00128 0.00139 0.00047 ) - 17 O ( -0.00128 -0.00139 -0.00047 ) - 18 O ( 0.00212 0.00218 -0.00184 ) - 19 O ( -0.00212 -0.00218 0.00184 ) - 20 H ( 0.00135 0.00475 -0.00004 ) - 21 H ( -0.00135 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415069E-01 - |F|/nion = 0.197652E-02 - max|Fatom|= 0.184871E-01 ( 0.951eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00055 0.00372 0.00494 ) - ( 0.00639 0.00074 -0.00142 ) - ( 0.00834 -0.00183 0.00604 ) - =================================================== - |S| = 0.13832E-01 - pressure = 0.208E-02 au - = 0.611E+00 Mbar - = 0.611E+02 GPa - = 0.603E+06 atm - - - dE/da = -0.00041 - dE/db = 0.00074 - dE/dc = 0.00510 - dE/dalpha = 0.02033 - dE/dbeta = -0.05632 - dE/dgamma = -0.03778 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220911E+00 - main loop : 0.557610E+01 - epilogue : 0.360420E-01 - total : 0.583305E+01 - cputime/step: 0.139403E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329850E-01 0.824624E-02 - dot products : 0.350403E+00 0.876006E-01 - geodesic : 0.760770E-01 0.190192E-01 - ffm_dgemm : 0.132520E-01 0.331300E-02 - fmf_dgemm : 0.387464E-01 0.968659E-02 - m_diagonalize : 0.234103E-02 0.585258E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.140822E-01 0.352055E-02 - local pseudopotentials : 0.490499E-02 0.122625E-02 - non-local pseudopotentials : 0.539191E+00 0.134798E+00 - hartree potentials : 0.608444E-03 0.152111E-03 - ion-ion interaction : 0.124072E+01 0.310181E+00 - structure factors : 0.315876E-01 0.789690E-02 - phase factors : 0.567436E-04 0.141859E-04 - masking and packing : 0.454655E-01 0.113664E-01 - queue fft : 0.181828E+00 0.454570E-01 - queue fft (serial) : 0.100756E+00 0.251889E-01 - queue fft (message passing): 0.663984E-01 0.165996E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:37 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 145 -208.51160855 -1.4D-06 0.17158 0.05037 0.00000 0.00001 8090.1 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992646904624 48.00000000000000 7.3530953756062445E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.359 gamma= 88.812 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255166 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062062E+03 -0.52927E-06 0.55019E-04 - 20 -0.2085062073E+03 -0.15655E-07 0.25974E-07 - 30 -0.2085062073E+03 -0.10724E-08 0.10914E-08 - 40 -0.2085062073E+03 -0.80750E-09 0.42760E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062073E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433801000E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596242796E+02 ( 0.95755E+00/electron) - exc-corr energy : -0.5249301213E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022602212E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473916283E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438586975E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248332705E+01 ( -0.67674E-01/electron) - V_Coul (planewave) : 0.9192485592E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787144396E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348752213E+00 - - orbital energies: - 0.7100043E+00 ( 19.320eV) - 0.6122299E+00 ( 16.660eV) - 0.5821460E+00 ( 15.841eV) - 0.5678120E+00 ( 15.451eV) - 0.5609593E+00 ( 15.265eV) - 0.5501459E+00 ( 14.970eV) - 0.5477345E+00 ( 14.905eV) - 0.5407428E+00 ( 14.714eV) - 0.5336464E+00 ( 14.521eV) - 0.5175053E+00 ( 14.082eV) - 0.5091955E+00 ( 13.856eV) - 0.4908082E+00 ( 13.356eV) - 0.4713553E+00 ( 12.826eV) - 0.4671785E+00 ( 12.713eV) - 0.4640342E+00 ( 12.627eV) - 0.4332249E+00 ( 11.789eV) - 0.4272225E+00 ( 11.625eV) - 0.4260125E+00 ( 11.592eV) - 0.4036923E+00 ( 10.985eV) - 0.3899030E+00 ( 10.610eV) - 0.3620416E+00 ( 9.852eV) - 0.3550218E+00 ( 9.661eV) - 0.3353436E+00 ( 9.125eV) - 0.3292006E+00 ( 8.958eV) - 0.3206784E+00 ( 8.726eV) - 0.3196627E+00 ( 8.699eV) - 0.3145589E+00 ( 8.560eV) - 0.3013089E+00 ( 8.199eV) - 0.2770290E+00 ( 7.538eV) - 0.2382578E+00 ( 6.483eV) - 0.2091572E+00 ( 5.692eV) - 0.2029756E+00 ( 5.523eV) - 0.1863864E+00 ( 5.072eV) - 0.1854090E+00 ( 5.045eV) - 0.1682457E+00 ( 4.578eV) - 0.1560808E+00 ( 4.247eV) - -0.5348215E-01 ( -1.455eV) - -0.8720875E-01 ( -2.373eV) - -0.1124442E+00 ( -3.060eV) - -0.1272990E+00 ( -3.464eV) - -0.1336207E+00 ( -3.636eV) - -0.1460752E+00 ( -3.975eV) - -0.1739682E+00 ( -4.734eV) - -0.2293735E+00 ( -6.242eV) - -0.2474981E+00 ( -6.735eV) - -0.2846718E+00 ( -7.746eV) - -0.3047785E+00 ( -8.294eV) - -0.3974864E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062073E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309864E+01 - main loop : 0.109103E+02 - epilogue : 0.392230E-01 - total : 0.140482E+02 - cputime/step: 0.151532E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.883453E-01 0.122702E-02 - dot products : 0.195165E+01 0.271063E-01 - geodesic : 0.193280E+01 0.268444E-01 - ffm_dgemm : 0.377742E+00 0.524642E-02 - fmf_dgemm : 0.154588E+01 0.214705E-01 - m_diagonalize : 0.366430E-01 0.508931E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255446E+00 0.354786E-02 - local pseudopotentials : 0.618935E-03 0.859631E-05 - non-local pseudopotentials : 0.258859E+01 0.359527E-01 - hartree potentials : 0.979018E-02 0.135975E-03 - ion-ion interaction : 0.118182E+01 0.164142E-01 - structure factors : 0.865421E-01 0.120197E-02 - phase factors : 0.522137E-04 0.725190E-06 - masking and packing : 0.367117E+00 0.509885E-02 - queue fft : 0.339030E+01 0.470876E-01 - queue fft (serial) : 0.185081E+01 0.257057E-01 - queue fft (message passing): 0.128064E+01 0.177866E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:51 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506207 mode=bracket - new step= 0.01 predicted energy= -208.511609 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.767 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252598 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116086E+03 -0.64002E-06 0.56518E-04 - 20 -0.2085116099E+03 -0.18143E-07 0.33840E-07 - 30 -0.2085116100E+03 -0.11977E-08 0.12262E-08 - 40 -0.2085116100E+03 -0.70027E-09 0.15974E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116100E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433856988E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595706091E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249269879E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022713822E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474005783E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438485923E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256575881E+01 ( -0.67845E-01/electron) - V_Coul (planewave) : 0.9191412182E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787096203E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348814491E+00 - - orbital energies: - 0.7096492E+00 ( 19.311eV) - 0.6124234E+00 ( 16.665eV) - 0.5820523E+00 ( 15.839eV) - 0.5678640E+00 ( 15.452eV) - 0.5609612E+00 ( 15.265eV) - 0.5501123E+00 ( 14.969eV) - 0.5477537E+00 ( 14.905eV) - 0.5406571E+00 ( 14.712eV) - 0.5336360E+00 ( 14.521eV) - 0.5173583E+00 ( 14.078eV) - 0.5092413E+00 ( 13.857eV) - 0.4908392E+00 ( 13.357eV) - 0.4714865E+00 ( 12.830eV) - 0.4671019E+00 ( 12.711eV) - 0.4638240E+00 ( 12.621eV) - 0.4332354E+00 ( 11.789eV) - 0.4269442E+00 ( 11.618eV) - 0.4260186E+00 ( 11.593eV) - 0.4035915E+00 ( 10.982eV) - 0.3899381E+00 ( 10.611eV) - 0.3620557E+00 ( 9.852eV) - 0.3549775E+00 ( 9.660eV) - 0.3354514E+00 ( 9.128eV) - 0.3291315E+00 ( 8.956eV) - 0.3206684E+00 ( 8.726eV) - 0.3195645E+00 ( 8.696eV) - 0.3145471E+00 ( 8.559eV) - 0.3013522E+00 ( 8.200eV) - 0.2770166E+00 ( 7.538eV) - 0.2382020E+00 ( 6.482eV) - 0.2091478E+00 ( 5.691eV) - 0.2030918E+00 ( 5.526eV) - 0.1864522E+00 ( 5.074eV) - 0.1855366E+00 ( 5.049eV) - 0.1682612E+00 ( 4.579eV) - 0.1560811E+00 ( 4.247eV) - -0.5345371E-01 ( -1.455eV) - -0.8714886E-01 ( -2.371eV) - -0.1124381E+00 ( -3.060eV) - -0.1271691E+00 ( -3.460eV) - -0.1334938E+00 ( -3.633eV) - -0.1460708E+00 ( -3.975eV) - -0.1739147E+00 ( -4.732eV) - -0.2293609E+00 ( -6.241eV) - -0.2474433E+00 ( -6.733eV) - -0.2844457E+00 ( -7.740eV) - -0.3046224E+00 ( -8.289eV) - -0.3973792E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116100E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309112E+01 - main loop : 0.110162E+02 - epilogue : 0.392001E-01 - total : 0.141465E+02 - cputime/step: 0.150907E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.887740E-01 0.121608E-02 - dot products : 0.205348E+01 0.281298E-01 - geodesic : 0.206678E+01 0.283121E-01 - ffm_dgemm : 0.390309E+00 0.534670E-02 - fmf_dgemm : 0.151438E+01 0.207449E-01 - m_diagonalize : 0.384841E-01 0.527179E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258045E+00 0.353487E-02 - local pseudopotentials : 0.612974E-03 0.839691E-05 - non-local pseudopotentials : 0.250491E+01 0.343138E-01 - hartree potentials : 0.996256E-02 0.136473E-03 - ion-ion interaction : 0.118168E+01 0.161875E-01 - structure factors : 0.857108E-01 0.117412E-02 - phase factors : 0.557899E-04 0.764246E-06 - masking and packing : 0.370102E+00 0.506989E-02 - queue fft : 0.340145E+01 0.465953E-01 - queue fft (serial) : 0.186017E+01 0.254817E-01 - queue fft (message passing): 0.127945E+01 0.175267E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:06 2011 <<< - - -------- - Step 146 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93912101 5.54669674 3.02104356 - 2 Si 14.0000 4.34952769 6.43885250 6.57839759 - 3 Si 14.0000 1.94030750 10.00561062 3.37635076 - 4 Si 14.0000 3.34834120 1.97993861 6.22309038 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19251721 9.29802396 8.72095292 - 7 Mg 12.0000 4.09613149 2.68752527 0.87848823 - 8 O 8.0000 0.10999094 8.31722582 1.61031213 - 9 O 8.0000 5.17865776 3.66832342 7.98912902 - 10 O 8.0000 3.46277610 7.28744341 3.37332695 - 11 O 8.0000 1.82587260 4.69810583 6.22611420 - 12 O 8.0000 0.51475653 5.97694277 9.51315253 - 13 O 8.0000 4.77389217 6.00860647 0.08628861 - 14 O 8.0000 1.25974072 2.18916272 2.37359650 - 15 O 8.0000 4.02890798 9.79638651 7.22584464 - 16 O 8.0000 4.56733670 11.37927004 3.52403171 - 17 O 8.0000 0.72131201 0.60627920 6.07540944 - 18 O 8.0000 0.09138767 7.81682730 5.59461872 - 19 O 8.0000 5.19726103 4.16872194 4.00482243 - 20 H 1.0000 5.50715603 9.36871535 4.82674995 - 21 H 1.0000 -0.21850733 2.61683389 4.77269120 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.767 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:06 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.767 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252598 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116100E+03 -0.30754E-09 0.31246E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116100E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433857030E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595706134E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249269889E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022713822E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474005789E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438485927E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256576394E+01 ( -0.67845E-01/electron) - V_Coul (planewave) : 0.9191412269E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787096215E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348814470E+00 - - orbital energies: - 0.7096492E+00 ( 19.311eV) - 0.6124234E+00 ( 16.665eV) - 0.5820523E+00 ( 15.839eV) - 0.5678640E+00 ( 15.452eV) - 0.5609612E+00 ( 15.265eV) - 0.5501123E+00 ( 14.969eV) - 0.5477537E+00 ( 14.905eV) - 0.5406571E+00 ( 14.712eV) - 0.5336360E+00 ( 14.521eV) - 0.5173583E+00 ( 14.078eV) - 0.5092413E+00 ( 13.857eV) - 0.4908392E+00 ( 13.357eV) - 0.4714865E+00 ( 12.830eV) - 0.4671019E+00 ( 12.711eV) - 0.4638240E+00 ( 12.621eV) - 0.4332354E+00 ( 11.789eV) - 0.4269442E+00 ( 11.618eV) - 0.4260186E+00 ( 11.593eV) - 0.4035915E+00 ( 10.982eV) - 0.3899382E+00 ( 10.611eV) - 0.3620557E+00 ( 9.852eV) - 0.3549775E+00 ( 9.660eV) - 0.3354514E+00 ( 9.128eV) - 0.3291315E+00 ( 8.956eV) - 0.3206684E+00 ( 8.726eV) - 0.3195645E+00 ( 8.696eV) - 0.3145471E+00 ( 8.559eV) - 0.3013522E+00 ( 8.200eV) - 0.2770166E+00 ( 7.538eV) - 0.2382020E+00 ( 6.482eV) - 0.2091478E+00 ( 5.691eV) - 0.2030918E+00 ( 5.526eV) - 0.1864522E+00 ( 5.074eV) - 0.1855366E+00 ( 5.049eV) - 0.1682612E+00 ( 4.579eV) - 0.1560811E+00 ( 4.247eV) - -0.5345370E-01 ( -1.455eV) - -0.8714885E-01 ( -2.371eV) - -0.1124381E+00 ( -3.060eV) - -0.1271691E+00 ( -3.460eV) - -0.1334938E+00 ( -3.633eV) - -0.1460707E+00 ( -3.975eV) - -0.1739147E+00 ( -4.732eV) - -0.2293609E+00 ( -6.241eV) - -0.2474433E+00 ( -6.733eV) - -0.2844457E+00 ( -7.740eV) - -0.3046224E+00 ( -8.289eV) - -0.3973792E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116100E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00052 -0.00436 0.00204 ) - 2 Si ( 0.00052 0.00436 -0.00204 ) - 3 Si ( 0.00089 0.00102 0.00488 ) - 4 Si ( -0.00089 -0.00102 -0.00488 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00111 -0.00126 0.00035 ) - 7 Mg ( -0.00111 0.00126 -0.00035 ) - 8 O ( -0.01141 0.01336 -0.00573 ) - 9 O ( 0.01141 -0.01336 0.00573 ) - 10 O ( -0.00340 0.00529 0.00036 ) - 11 O ( 0.00340 -0.00529 -0.00036 ) - 12 O ( 0.00059 0.00910 0.00166 ) - 13 O ( -0.00059 -0.00910 -0.00166 ) - 14 O ( 0.00210 0.01563 -0.00722 ) - 15 O ( -0.00210 -0.01563 0.00722 ) - 16 O ( 0.00129 0.00139 0.00046 ) - 17 O ( -0.00129 -0.00139 -0.00046 ) - 18 O ( 0.00213 0.00217 -0.00183 ) - 19 O ( -0.00213 -0.00217 0.00183 ) - 20 H ( 0.00135 0.00475 -0.00004 ) - 21 H ( -0.00135 -0.00475 0.00004 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414959E-01 - |F|/nion = 0.197600E-02 - max|Fatom|= 0.184815E-01 ( 0.950eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00055 0.00370 0.00494 ) - ( 0.00636 0.00074 -0.00143 ) - ( 0.00834 -0.00183 0.00604 ) - =================================================== - |S| = 0.13810E-01 - pressure = 0.207E-02 au - = 0.610E+00 Mbar - = 0.610E+02 GPa - = 0.602E+06 atm - - - dE/da = -0.00042 - dE/db = 0.00074 - dE/dc = 0.00509 - dE/dalpha = 0.02036 - dE/dbeta = -0.05627 - dE/dgamma = -0.03762 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224607E+00 - main loop : 0.552541E+01 - epilogue : 0.395608E-01 - total : 0.578958E+01 - cputime/step: 0.138135E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342019E-01 0.855047E-02 - dot products : 0.316362E+00 0.790905E-01 - geodesic : 0.419519E-01 0.104880E-01 - ffm_dgemm : 0.135410E-01 0.338525E-02 - fmf_dgemm : 0.384545E-01 0.961363E-02 - m_diagonalize : 0.241184E-02 0.602961E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141411E-01 0.353527E-02 - local pseudopotentials : 0.501180E-02 0.125295E-02 - non-local pseudopotentials : 0.519828E+00 0.129957E+00 - hartree potentials : 0.612974E-03 0.153244E-03 - ion-ion interaction : 0.124122E+01 0.310306E+00 - structure factors : 0.317395E-01 0.793487E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.471616E-01 0.117904E-01 - queue fft : 0.183571E+00 0.458927E-01 - queue fft (serial) : 0.101199E+00 0.252997E-01 - queue fft (message passing): 0.677679E-01 0.169420E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:11 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 146 -208.51160999 -1.4D-06 0.17159 0.05035 0.00000 0.00001 8124.1 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992647317977 48.00000000000002 7.3526820230540579E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.359 gamma= 88.813 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255209 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062074E+03 -0.52741E-06 0.54634E-04 - 20 -0.2085062085E+03 -0.15712E-07 0.25827E-07 - 30 -0.2085062085E+03 -0.10814E-08 0.11002E-08 - 40 -0.2085062085E+03 -0.81450E-09 0.43077E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062085E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433803578E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596256225E+02 ( 0.95755E+00/electron) - exc-corr energy : -0.5249302250E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022601180E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473916869E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438589613E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248355849E+01 ( -0.67674E-01/electron) - V_Coul (planewave) : 0.9192512451E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787145851E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348751121E+00 - - orbital energies: - 0.7100074E+00 ( 19.320eV) - 0.6122307E+00 ( 16.660eV) - 0.5821476E+00 ( 15.841eV) - 0.5678126E+00 ( 15.451eV) - 0.5609605E+00 ( 15.265eV) - 0.5501467E+00 ( 14.970eV) - 0.5477340E+00 ( 14.905eV) - 0.5407427E+00 ( 14.714eV) - 0.5336483E+00 ( 14.521eV) - 0.5175060E+00 ( 14.082eV) - 0.5091957E+00 ( 13.856eV) - 0.4908082E+00 ( 13.356eV) - 0.4713546E+00 ( 12.826eV) - 0.4671796E+00 ( 12.713eV) - 0.4640346E+00 ( 12.627eV) - 0.4332254E+00 ( 11.789eV) - 0.4272243E+00 ( 11.625eV) - 0.4260126E+00 ( 11.592eV) - 0.4036929E+00 ( 10.985eV) - 0.3899020E+00 ( 10.610eV) - 0.3620422E+00 ( 9.852eV) - 0.3550221E+00 ( 9.661eV) - 0.3353430E+00 ( 9.125eV) - 0.3292005E+00 ( 8.958eV) - 0.3206796E+00 ( 8.726eV) - 0.3196628E+00 ( 8.699eV) - 0.3145585E+00 ( 8.560eV) - 0.3013086E+00 ( 8.199eV) - 0.2770301E+00 ( 7.538eV) - 0.2382577E+00 ( 6.483eV) - 0.2091570E+00 ( 5.691eV) - 0.2029744E+00 ( 5.523eV) - 0.1863866E+00 ( 5.072eV) - 0.1854085E+00 ( 5.045eV) - 0.1682456E+00 ( 4.578eV) - 0.1560800E+00 ( 4.247eV) - -0.5348161E-01 ( -1.455eV) - -0.8720948E-01 ( -2.373eV) - -0.1124426E+00 ( -3.060eV) - -0.1273000E+00 ( -3.464eV) - -0.1336203E+00 ( -3.636eV) - -0.1460751E+00 ( -3.975eV) - -0.1739675E+00 ( -4.734eV) - -0.2293729E+00 ( -6.242eV) - -0.2474975E+00 ( -6.735eV) - -0.2846726E+00 ( -7.746eV) - -0.3047795E+00 ( -8.294eV) - -0.3974866E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062085E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309414E+01 - main loop : 0.108761E+02 - epilogue : 0.390160E-01 - total : 0.140093E+02 - cputime/step: 0.151057E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.891821E-01 0.123864E-02 - dot products : 0.191717E+01 0.266273E-01 - geodesic : 0.192993E+01 0.268046E-01 - ffm_dgemm : 0.381585E+00 0.529979E-02 - fmf_dgemm : 0.154895E+01 0.215132E-01 - m_diagonalize : 0.368869E-01 0.512318E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255504E+00 0.354867E-02 - local pseudopotentials : 0.656843E-03 0.912282E-05 - non-local pseudopotentials : 0.251790E+01 0.349708E-01 - hartree potentials : 0.965571E-02 0.134107E-03 - ion-ion interaction : 0.118324E+01 0.164339E-01 - structure factors : 0.849338E-01 0.117964E-02 - phase factors : 0.579357E-04 0.804663E-06 - masking and packing : 0.380292E+00 0.528184E-02 - queue fft : 0.343560E+01 0.477167E-01 - queue fft (serial) : 0.186837E+01 0.259496E-01 - queue fft (message passing): 0.130987E+01 0.181926E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:25 2011 <<< - Line search: - step= 1.00 grad=-1.3D-04 hess= 5.5D-03 energy= -208.506209 mode=bracket - new step= 0.01 predicted energy= -208.511611 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.767 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252627 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116101E+03 -0.63802E-06 0.56141E-04 - 20 -0.2085116114E+03 -0.18059E-07 0.33720E-07 - 30 -0.2085116114E+03 -0.11919E-08 0.12112E-08 - 40 -0.2085116114E+03 -0.69188E-09 0.15370E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116114E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433855873E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595718532E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249271587E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022712544E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474006635E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438488886E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256601318E+01 ( -0.67846E-01/electron) - V_Coul (planewave) : 0.9191437063E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787098548E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348816202E+00 - - orbital energies: - 0.7096523E+00 ( 19.311eV) - 0.6124228E+00 ( 16.665eV) - 0.5820532E+00 ( 15.839eV) - 0.5678636E+00 ( 15.452eV) - 0.5609619E+00 ( 15.265eV) - 0.5501137E+00 ( 14.969eV) - 0.5477524E+00 ( 14.905eV) - 0.5406567E+00 ( 14.712eV) - 0.5336374E+00 ( 14.521eV) - 0.5173590E+00 ( 14.078eV) - 0.5092411E+00 ( 13.857eV) - 0.4908392E+00 ( 13.357eV) - 0.4714839E+00 ( 12.830eV) - 0.4671029E+00 ( 12.711eV) - 0.4638247E+00 ( 12.621eV) - 0.4332359E+00 ( 11.789eV) - 0.4269459E+00 ( 11.618eV) - 0.4260181E+00 ( 11.593eV) - 0.4035925E+00 ( 10.982eV) - 0.3899377E+00 ( 10.611eV) - 0.3620560E+00 ( 9.852eV) - 0.3549776E+00 ( 9.660eV) - 0.3354502E+00 ( 9.128eV) - 0.3291319E+00 ( 8.956eV) - 0.3206697E+00 ( 8.726eV) - 0.3195642E+00 ( 8.696eV) - 0.3145466E+00 ( 8.559eV) - 0.3013508E+00 ( 8.200eV) - 0.2770170E+00 ( 7.538eV) - 0.2382021E+00 ( 6.482eV) - 0.2091469E+00 ( 5.691eV) - 0.2030898E+00 ( 5.526eV) - 0.1864516E+00 ( 5.074eV) - 0.1855351E+00 ( 5.049eV) - 0.1682608E+00 ( 4.579eV) - 0.1560799E+00 ( 4.247eV) - -0.5345370E-01 ( -1.455eV) - -0.8714960E-01 ( -2.371eV) - -0.1124373E+00 ( -3.060eV) - -0.1271702E+00 ( -3.461eV) - -0.1334946E+00 ( -3.633eV) - -0.1460704E+00 ( -3.975eV) - -0.1739146E+00 ( -4.732eV) - -0.2293605E+00 ( -6.241eV) - -0.2474434E+00 ( -6.733eV) - -0.2844476E+00 ( -7.740eV) - -0.3046238E+00 ( -8.289eV) - -0.3973799E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116114E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307356E+01 - main loop : 0.112388E+02 - epilogue : 0.365040E-01 - total : 0.143489E+02 - cputime/step: 0.149851E+00 ( 75 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.914111E-01 0.121881E-02 - dot products : 0.208546E+01 0.278061E-01 - geodesic : 0.209183E+01 0.278910E-01 - ffm_dgemm : 0.391511E+00 0.522014E-02 - fmf_dgemm : 0.153049E+01 0.204066E-01 - m_diagonalize : 0.381384E-01 0.508512E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265165E+00 0.353553E-02 - local pseudopotentials : 0.610113E-03 0.813484E-05 - non-local pseudopotentials : 0.255271E+01 0.340361E-01 - hartree potentials : 0.999999E-02 0.133333E-03 - ion-ion interaction : 0.118266E+01 0.157688E-01 - structure factors : 0.866249E-01 0.115500E-02 - phase factors : 0.588894E-04 0.785192E-06 - masking and packing : 0.382860E+00 0.510481E-02 - queue fft : 0.351596E+01 0.468795E-01 - queue fft (serial) : 0.191748E+01 0.255664E-01 - queue fft (message passing): 0.132831E+01 0.177108E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:40 2011 <<< - - -------- - Step 147 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93910118 5.54668068 3.02103690 - 2 Si 14.0000 4.34951572 6.43881215 6.57839731 - 3 Si 14.0000 1.94029700 10.00558866 3.37637209 - 4 Si 14.0000 3.34831990 1.97990417 6.22306212 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19248657 9.29800973 8.72095981 - 7 Mg 12.0000 4.09613032 2.68748310 0.87847440 - 8 O 8.0000 0.10998247 8.31722928 1.61032336 - 9 O 8.0000 5.17863442 3.66826354 7.98911085 - 10 O 8.0000 3.46275663 7.28740798 3.37332510 - 11 O 8.0000 1.82586026 4.69808485 6.22610910 - 12 O 8.0000 0.51471833 5.97693668 9.51314753 - 13 O 8.0000 4.77389857 6.00855614 0.08628668 - 14 O 8.0000 1.25972483 2.18915632 2.37359832 - 15 O 8.0000 4.02889207 9.79633651 7.22583588 - 16 O 8.0000 4.56732329 11.37922420 3.52402939 - 17 O 8.0000 0.72129361 0.60626863 6.07540482 - 18 O 8.0000 0.09136170 7.81683054 5.59460113 - 19 O 8.0000 5.19725520 4.16866229 4.00483308 - 20 H 1.0000 5.50714631 9.36866438 4.82675006 - 21 H 1.0000 -0.21852941 2.61682845 4.77268415 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.767 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:40 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.767 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252627 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116114E+03 -0.30194E-09 0.31719E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116114E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433855913E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595718574E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249271596E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022712544E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474006641E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438488890E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256601818E+01 ( -0.67846E-01/electron) - V_Coul (planewave) : 0.9191437147E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787098559E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348816181E+00 - - orbital energies: - 0.7096523E+00 ( 19.311eV) - 0.6124228E+00 ( 16.665eV) - 0.5820532E+00 ( 15.839eV) - 0.5678636E+00 ( 15.452eV) - 0.5609619E+00 ( 15.265eV) - 0.5501137E+00 ( 14.969eV) - 0.5477524E+00 ( 14.905eV) - 0.5406567E+00 ( 14.712eV) - 0.5336374E+00 ( 14.521eV) - 0.5173590E+00 ( 14.078eV) - 0.5092411E+00 ( 13.857eV) - 0.4908392E+00 ( 13.357eV) - 0.4714839E+00 ( 12.830eV) - 0.4671029E+00 ( 12.711eV) - 0.4638247E+00 ( 12.621eV) - 0.4332359E+00 ( 11.789eV) - 0.4269459E+00 ( 11.618eV) - 0.4260181E+00 ( 11.593eV) - 0.4035925E+00 ( 10.982eV) - 0.3899377E+00 ( 10.611eV) - 0.3620560E+00 ( 9.852eV) - 0.3549776E+00 ( 9.660eV) - 0.3354502E+00 ( 9.128eV) - 0.3291319E+00 ( 8.956eV) - 0.3206697E+00 ( 8.726eV) - 0.3195642E+00 ( 8.696eV) - 0.3145466E+00 ( 8.559eV) - 0.3013508E+00 ( 8.200eV) - 0.2770170E+00 ( 7.538eV) - 0.2382021E+00 ( 6.482eV) - 0.2091469E+00 ( 5.691eV) - 0.2030898E+00 ( 5.526eV) - 0.1864516E+00 ( 5.074eV) - 0.1855351E+00 ( 5.049eV) - 0.1682608E+00 ( 4.579eV) - 0.1560799E+00 ( 4.247eV) - -0.5345369E-01 ( -1.455eV) - -0.8714959E-01 ( -2.371eV) - -0.1124373E+00 ( -3.060eV) - -0.1271702E+00 ( -3.461eV) - -0.1334946E+00 ( -3.633eV) - -0.1460703E+00 ( -3.975eV) - -0.1739146E+00 ( -4.732eV) - -0.2293605E+00 ( -6.241eV) - -0.2474434E+00 ( -6.733eV) - -0.2844476E+00 ( -7.740eV) - -0.3046238E+00 ( -8.289eV) - -0.3973799E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116114E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00052 -0.00436 0.00203 ) - 2 Si ( 0.00052 0.00436 -0.00203 ) - 3 Si ( 0.00089 0.00101 0.00488 ) - 4 Si ( -0.00089 -0.00101 -0.00488 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00111 -0.00126 0.00035 ) - 7 Mg ( -0.00111 0.00126 -0.00035 ) - 8 O ( -0.01141 0.01335 -0.00574 ) - 9 O ( 0.01141 -0.01335 0.00574 ) - 10 O ( -0.00340 0.00529 0.00036 ) - 11 O ( 0.00340 -0.00529 -0.00036 ) - 12 O ( 0.00060 0.00910 0.00166 ) - 13 O ( -0.00060 -0.00910 -0.00166 ) - 14 O ( 0.00211 0.01564 -0.00722 ) - 15 O ( -0.00211 -0.01564 0.00722 ) - 16 O ( 0.00129 0.00138 0.00046 ) - 17 O ( -0.00129 -0.00138 -0.00046 ) - 18 O ( 0.00214 0.00216 -0.00182 ) - 19 O ( -0.00214 -0.00216 0.00182 ) - 20 H ( 0.00135 0.00475 -0.00005 ) - 21 H ( -0.00135 -0.00475 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414880E-01 - |F|/nion = 0.197562E-02 - max|Fatom|= 0.184780E-01 ( 0.950eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00056 0.00369 0.00493 ) - ( 0.00634 0.00074 -0.00143 ) - ( 0.00833 -0.00184 0.00603 ) - =================================================== - |S| = 0.13789E-01 - pressure = 0.207E-02 au - = 0.610E+00 Mbar - = 0.610E+02 GPa - = 0.602E+06 atm - - - dE/da = -0.00042 - dE/db = 0.00074 - dE/dc = 0.00509 - dE/dalpha = 0.02038 - dE/dbeta = -0.05623 - dE/dgamma = -0.03746 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221094E+00 - main loop : 0.553635E+01 - epilogue : 0.366080E-01 - total : 0.579405E+01 - cputime/step: 0.138409E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.327814E-01 0.819534E-02 - dot products : 0.330226E+00 0.825565E-01 - geodesic : 0.413880E-01 0.103470E-01 - ffm_dgemm : 0.135117E-01 0.337791E-02 - fmf_dgemm : 0.381012E-01 0.952530E-02 - m_diagonalize : 0.247312E-02 0.618279E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141187E-01 0.352967E-02 - local pseudopotentials : 0.448036E-02 0.112009E-02 - non-local pseudopotentials : 0.535556E+00 0.133889E+00 - hartree potentials : 0.594378E-03 0.148594E-03 - ion-ion interaction : 0.124150E+01 0.310376E+00 - structure factors : 0.314639E-01 0.786597E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.443590E-01 0.110897E-01 - queue fft : 0.181762E+00 0.454404E-01 - queue fft (serial) : 0.100345E+00 0.250862E-01 - queue fft (message passing): 0.666564E-01 0.166641E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:46 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 147 -208.51161141 -1.4D-06 0.17160 0.05034 0.00000 0.00001 8158.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992647737655 47.99999999999999 7.3522623452504376E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.359 gamma= 88.813 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255250 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062086E+03 -0.52554E-06 0.54265E-04 - 20 -0.2085062096E+03 -0.15612E-07 0.25712E-07 - 30 -0.2085062097E+03 -0.10738E-08 0.10868E-08 - 40 -0.2085062097E+03 -0.80898E-09 0.42693E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062097E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433806037E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596269430E+02 ( 0.95756E+00/electron) - exc-corr energy : -0.5249303319E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022600160E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473917467E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438592228E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248378683E+01 ( -0.67675E-01/electron) - V_Coul (planewave) : 0.9192538861E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787147346E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348750123E+00 - - orbital energies: - 0.7100103E+00 ( 19.321eV) - 0.6122315E+00 ( 16.660eV) - 0.5821492E+00 ( 15.841eV) - 0.5678132E+00 ( 15.451eV) - 0.5609615E+00 ( 15.265eV) - 0.5501474E+00 ( 14.970eV) - 0.5477335E+00 ( 14.905eV) - 0.5407427E+00 ( 14.714eV) - 0.5336502E+00 ( 14.521eV) - 0.5175067E+00 ( 14.082eV) - 0.5091959E+00 ( 13.856eV) - 0.4908083E+00 ( 13.356eV) - 0.4713536E+00 ( 12.826eV) - 0.4671807E+00 ( 12.713eV) - 0.4640351E+00 ( 12.627eV) - 0.4332259E+00 ( 11.789eV) - 0.4272262E+00 ( 11.626eV) - 0.4260128E+00 ( 11.592eV) - 0.4036936E+00 ( 10.985eV) - 0.3899009E+00 ( 10.610eV) - 0.3620427E+00 ( 9.852eV) - 0.3550224E+00 ( 9.661eV) - 0.3353424E+00 ( 9.125eV) - 0.3292004E+00 ( 8.958eV) - 0.3206808E+00 ( 8.726eV) - 0.3196629E+00 ( 8.699eV) - 0.3145581E+00 ( 8.560eV) - 0.3013082E+00 ( 8.199eV) - 0.2770312E+00 ( 7.538eV) - 0.2382577E+00 ( 6.483eV) - 0.2091568E+00 ( 5.691eV) - 0.2029732E+00 ( 5.523eV) - 0.1863868E+00 ( 5.072eV) - 0.1854080E+00 ( 5.045eV) - 0.1682453E+00 ( 4.578eV) - 0.1560791E+00 ( 4.247eV) - -0.5348110E-01 ( -1.455eV) - -0.8721011E-01 ( -2.373eV) - -0.1124412E+00 ( -3.060eV) - -0.1273008E+00 ( -3.464eV) - -0.1336199E+00 ( -3.636eV) - -0.1460748E+00 ( -3.975eV) - -0.1739670E+00 ( -4.734eV) - -0.2293725E+00 ( -6.242eV) - -0.2474969E+00 ( -6.735eV) - -0.2846735E+00 ( -7.746eV) - -0.3047805E+00 ( -8.294eV) - -0.3974869E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062097E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308457E+01 - main loop : 0.108202E+02 - epilogue : 0.403080E-01 - total : 0.139450E+02 - cputime/step: 0.150280E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.909581E-01 0.126331E-02 - dot products : 0.184622E+01 0.256420E-01 - geodesic : 0.195011E+01 0.270848E-01 - ffm_dgemm : 0.388571E+00 0.539682E-02 - fmf_dgemm : 0.156367E+01 0.217177E-01 - m_diagonalize : 0.375845E-01 0.522008E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.256021E+00 0.355584E-02 - local pseudopotentials : 0.670910E-03 0.931819E-05 - non-local pseudopotentials : 0.236753E+01 0.328824E-01 - hartree potentials : 0.924468E-02 0.128398E-03 - ion-ion interaction : 0.118292E+01 0.164294E-01 - structure factors : 0.829506E-01 0.115209E-02 - phase factors : 0.619888E-04 0.860956E-06 - masking and packing : 0.405168E+00 0.562734E-02 - queue fft : 0.352626E+01 0.489758E-01 - queue fft (serial) : 0.190043E+01 0.263949E-01 - queue fft (message passing): 0.137200E+01 0.190556E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:00 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506210 mode=bracket - new step= 0.01 predicted energy= -208.511612 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.768 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252657 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116115E+03 -0.63589E-06 0.55780E-04 - 20 -0.2085116128E+03 -0.17964E-07 0.33588E-07 - 30 -0.2085116128E+03 -0.11778E-08 0.12106E-08 - 40 -0.2085116128E+03 -0.68577E-09 0.15850E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116128E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433854799E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595730922E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249273274E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022711275E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474007473E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438491833E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256625797E+01 ( -0.67846E-01/electron) - V_Coul (planewave) : 0.9191461844E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787100866E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348817870E+00 - - orbital energies: - 0.7096554E+00 ( 19.311eV) - 0.6124222E+00 ( 16.665eV) - 0.5820540E+00 ( 15.839eV) - 0.5678632E+00 ( 15.452eV) - 0.5609627E+00 ( 15.265eV) - 0.5501150E+00 ( 14.970eV) - 0.5477511E+00 ( 14.905eV) - 0.5406563E+00 ( 14.712eV) - 0.5336389E+00 ( 14.521eV) - 0.5173598E+00 ( 14.078eV) - 0.5092409E+00 ( 13.857eV) - 0.4908391E+00 ( 13.357eV) - 0.4714814E+00 ( 12.830eV) - 0.4671039E+00 ( 12.711eV) - 0.4638254E+00 ( 12.621eV) - 0.4332364E+00 ( 11.789eV) - 0.4269476E+00 ( 11.618eV) - 0.4260178E+00 ( 11.593eV) - 0.4035935E+00 ( 10.982eV) - 0.3899373E+00 ( 10.611eV) - 0.3620563E+00 ( 9.852eV) - 0.3549777E+00 ( 9.660eV) - 0.3354490E+00 ( 9.128eV) - 0.3291322E+00 ( 8.956eV) - 0.3206711E+00 ( 8.726eV) - 0.3195638E+00 ( 8.696eV) - 0.3145461E+00 ( 8.559eV) - 0.3013493E+00 ( 8.200eV) - 0.2770174E+00 ( 7.538eV) - 0.2382021E+00 ( 6.482eV) - 0.2091460E+00 ( 5.691eV) - 0.2030878E+00 ( 5.526eV) - 0.1864510E+00 ( 5.074eV) - 0.1855337E+00 ( 5.049eV) - 0.1682604E+00 ( 4.579eV) - 0.1560787E+00 ( 4.247eV) - -0.5345366E-01 ( -1.455eV) - -0.8715034E-01 ( -2.372eV) - -0.1124365E+00 ( -3.060eV) - -0.1271713E+00 ( -3.461eV) - -0.1334954E+00 ( -3.633eV) - -0.1460700E+00 ( -3.975eV) - -0.1739146E+00 ( -4.732eV) - -0.2293601E+00 ( -6.241eV) - -0.2474434E+00 ( -6.733eV) - -0.2844495E+00 ( -7.740eV) - -0.3046252E+00 ( -8.289eV) - -0.3973807E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116128E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307343E+01 - main loop : 0.109873E+02 - epilogue : 0.356410E-01 - total : 0.140964E+02 - cputime/step: 0.152601E+00 ( 72 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.866094E-01 0.120291E-02 - dot products : 0.209357E+01 0.290773E-01 - geodesic : 0.204622E+01 0.284197E-01 - ffm_dgemm : 0.383819E+00 0.533082E-02 - fmf_dgemm : 0.149046E+01 0.207008E-01 - m_diagonalize : 0.381925E-01 0.530452E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254419E+00 0.353360E-02 - local pseudopotentials : 0.566006E-03 0.786119E-05 - non-local pseudopotentials : 0.259114E+01 0.359881E-01 - hartree potentials : 0.992012E-02 0.137779E-03 - ion-ion interaction : 0.118187E+01 0.164149E-01 - structure factors : 0.879440E-01 0.122144E-02 - phase factors : 0.562668E-04 0.781483E-06 - masking and packing : 0.352228E+00 0.489205E-02 - queue fft : 0.332276E+01 0.461494E-01 - queue fft (serial) : 0.182374E+01 0.253297E-01 - queue fft (message passing): 0.123628E+01 0.171706E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:14 2011 <<< - - -------- - Step 148 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93908143 5.54666467 3.02103021 - 2 Si 14.0000 4.34950379 6.43877227 6.57839708 - 3 Si 14.0000 1.94028644 10.00556679 3.37639341 - 4 Si 14.0000 3.34829877 1.97987014 6.22303388 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19245616 9.29799575 8.72096676 - 7 Mg 12.0000 4.09612906 2.68744119 0.87846053 - 8 O 8.0000 0.10997408 8.31723267 1.61033448 - 9 O 8.0000 5.17861114 3.66820426 7.98909282 - 10 O 8.0000 3.46273722 7.28737280 3.37332326 - 11 O 8.0000 1.82584800 4.69806413 6.22610403 - 12 O 8.0000 0.51468033 5.97693072 9.51314246 - 13 O 8.0000 4.77390489 6.00850622 0.08628483 - 14 O 8.0000 1.25970906 2.18915006 2.37360021 - 15 O 8.0000 4.02887616 9.79628687 7.22582708 - 16 O 8.0000 4.56730995 11.37917874 3.52402698 - 17 O 8.0000 0.72127527 0.60625820 6.07540031 - 18 O 8.0000 0.09133590 7.81683379 5.59458367 - 19 O 8.0000 5.19724932 4.16860314 4.00484363 - 20 H 1.0000 5.50713654 9.36861387 4.82675011 - 21 H 1.0000 -0.21855132 2.61682307 4.77267718 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.768 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:14 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.145 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.768 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252657 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116128E+03 -0.30182E-09 0.30784E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116128E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433854840E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595730965E+02 ( 0.95744E+00/electron) - exc-corr energy : -0.5249273284E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022711275E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474007479E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438491838E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256626315E+01 ( -0.67846E-01/electron) - V_Coul (planewave) : 0.9191461931E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787100877E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348817849E+00 - - orbital energies: - 0.7096554E+00 ( 19.311eV) - 0.6124222E+00 ( 16.665eV) - 0.5820540E+00 ( 15.839eV) - 0.5678633E+00 ( 15.452eV) - 0.5609627E+00 ( 15.265eV) - 0.5501150E+00 ( 14.970eV) - 0.5477511E+00 ( 14.905eV) - 0.5406563E+00 ( 14.712eV) - 0.5336389E+00 ( 14.521eV) - 0.5173598E+00 ( 14.078eV) - 0.5092410E+00 ( 13.857eV) - 0.4908391E+00 ( 13.357eV) - 0.4714814E+00 ( 12.830eV) - 0.4671038E+00 ( 12.711eV) - 0.4638254E+00 ( 12.621eV) - 0.4332364E+00 ( 11.789eV) - 0.4269476E+00 ( 11.618eV) - 0.4260178E+00 ( 11.593eV) - 0.4035935E+00 ( 10.982eV) - 0.3899373E+00 ( 10.611eV) - 0.3620563E+00 ( 9.852eV) - 0.3549777E+00 ( 9.660eV) - 0.3354490E+00 ( 9.128eV) - 0.3291323E+00 ( 8.956eV) - 0.3206711E+00 ( 8.726eV) - 0.3195638E+00 ( 8.696eV) - 0.3145461E+00 ( 8.559eV) - 0.3013493E+00 ( 8.200eV) - 0.2770174E+00 ( 7.538eV) - 0.2382021E+00 ( 6.482eV) - 0.2091460E+00 ( 5.691eV) - 0.2030879E+00 ( 5.526eV) - 0.1864510E+00 ( 5.074eV) - 0.1855337E+00 ( 5.049eV) - 0.1682604E+00 ( 4.579eV) - 0.1560787E+00 ( 4.247eV) - -0.5345365E-01 ( -1.455eV) - -0.8715032E-01 ( -2.371eV) - -0.1124365E+00 ( -3.060eV) - -0.1271713E+00 ( -3.461eV) - -0.1334954E+00 ( -3.633eV) - -0.1460699E+00 ( -3.975eV) - -0.1739146E+00 ( -4.732eV) - -0.2293601E+00 ( -6.241eV) - -0.2474434E+00 ( -6.733eV) - -0.2844495E+00 ( -7.740eV) - -0.3046251E+00 ( -8.289eV) - -0.3973807E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116128E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00436 0.00203 ) - 2 Si ( 0.00051 0.00436 -0.00203 ) - 3 Si ( 0.00088 0.00101 0.00487 ) - 4 Si ( -0.00088 -0.00101 -0.00487 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00111 -0.00126 0.00035 ) - 7 Mg ( -0.00111 0.00126 -0.00035 ) - 8 O ( -0.01141 0.01335 -0.00574 ) - 9 O ( 0.01141 -0.01335 0.00574 ) - 10 O ( -0.00339 0.00528 0.00036 ) - 11 O ( 0.00339 -0.00528 -0.00036 ) - 12 O ( 0.00060 0.00910 0.00165 ) - 13 O ( -0.00060 -0.00910 -0.00165 ) - 14 O ( 0.00211 0.01564 -0.00722 ) - 15 O ( -0.00211 -0.01564 0.00722 ) - 16 O ( 0.00129 0.00138 0.00046 ) - 17 O ( -0.00129 -0.00138 -0.00046 ) - 18 O ( 0.00215 0.00215 -0.00181 ) - 19 O ( -0.00215 -0.00215 0.00181 ) - 20 H ( 0.00135 0.00475 -0.00005 ) - 21 H ( -0.00135 -0.00475 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414799E-01 - |F|/nion = 0.197524E-02 - max|Fatom|= 0.184745E-01 ( 0.950eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00056 0.00367 0.00493 ) - ( 0.00631 0.00074 -0.00143 ) - ( 0.00832 -0.00184 0.00603 ) - =================================================== - |S| = 0.13768E-01 - pressure = 0.207E-02 au - = 0.609E+00 Mbar - = 0.609E+02 GPa - = 0.601E+06 atm - - - dE/da = -0.00042 - dE/db = 0.00074 - dE/dc = 0.00509 - dE/dalpha = 0.02041 - dE/dbeta = -0.05619 - dE/dgamma = -0.03729 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221937E+00 - main loop : 0.553956E+01 - epilogue : 0.363519E-01 - total : 0.579785E+01 - cputime/step: 0.138489E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.337698E-01 0.844246E-02 - dot products : 0.321402E+00 0.803505E-01 - geodesic : 0.433249E-01 0.108312E-01 - ffm_dgemm : 0.144811E-01 0.362027E-02 - fmf_dgemm : 0.410922E-01 0.102730E-01 - m_diagonalize : 0.250101E-02 0.625253E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141871E-01 0.354677E-02 - local pseudopotentials : 0.441408E-02 0.110352E-02 - non-local pseudopotentials : 0.502083E+00 0.125521E+00 - hartree potentials : 0.542164E-03 0.135541E-03 - ion-ion interaction : 0.124114E+01 0.310284E+00 - structure factors : 0.316501E-01 0.791252E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.487986E-01 0.121996E-01 - queue fft : 0.193539E+00 0.483847E-01 - queue fft (serial) : 0.103951E+00 0.259879E-01 - queue fft (message passing): 0.752273E-01 0.188068E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 148 -208.51161282 -1.4D-06 0.17161 0.05033 0.00000 0.00001 8192.1 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992648150991 48.00000000000000 7.3518490090407340E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.359 gamma= 88.813 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255292 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062097E+03 -0.52372E-06 0.53905E-04 - 20 -0.2085062108E+03 -0.15558E-07 0.25599E-07 - 30 -0.2085062109E+03 -0.10670E-08 0.10854E-08 - 40 -0.2085062109E+03 -0.80365E-09 0.42679E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062109E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433808496E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596282691E+02 ( 0.95756E+00/electron) - exc-corr energy : -0.5249304372E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022599134E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473918060E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438594849E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248401663E+01 ( -0.67675E-01/electron) - V_Coul (planewave) : 0.9192565381E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787148820E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348749118E+00 - - orbital energies: - 0.7100133E+00 ( 19.321eV) - 0.6122324E+00 ( 16.660eV) - 0.5821508E+00 ( 15.841eV) - 0.5678138E+00 ( 15.451eV) - 0.5609625E+00 ( 15.265eV) - 0.5501481E+00 ( 14.970eV) - 0.5477331E+00 ( 14.905eV) - 0.5407426E+00 ( 14.714eV) - 0.5336521E+00 ( 14.522eV) - 0.5175075E+00 ( 14.082eV) - 0.5091960E+00 ( 13.856eV) - 0.4908084E+00 ( 13.356eV) - 0.4713527E+00 ( 12.826eV) - 0.4671817E+00 ( 12.713eV) - 0.4640355E+00 ( 12.627eV) - 0.4332264E+00 ( 11.789eV) - 0.4272280E+00 ( 11.626eV) - 0.4260129E+00 ( 11.592eV) - 0.4036943E+00 ( 10.985eV) - 0.3898999E+00 ( 10.610eV) - 0.3620432E+00 ( 9.852eV) - 0.3550227E+00 ( 9.661eV) - 0.3353418E+00 ( 9.125eV) - 0.3292003E+00 ( 8.958eV) - 0.3206819E+00 ( 8.726eV) - 0.3196630E+00 ( 8.699eV) - 0.3145578E+00 ( 8.560eV) - 0.3013078E+00 ( 8.199eV) - 0.2770323E+00 ( 7.538eV) - 0.2382576E+00 ( 6.483eV) - 0.2091566E+00 ( 5.691eV) - 0.2029719E+00 ( 5.523eV) - 0.1863871E+00 ( 5.072eV) - 0.1854075E+00 ( 5.045eV) - 0.1682451E+00 ( 4.578eV) - 0.1560783E+00 ( 4.247eV) - -0.5348060E-01 ( -1.455eV) - -0.8721076E-01 ( -2.373eV) - -0.1124397E+00 ( -3.060eV) - -0.1273016E+00 ( -3.464eV) - -0.1336196E+00 ( -3.636eV) - -0.1460745E+00 ( -3.975eV) - -0.1739664E+00 ( -4.734eV) - -0.2293720E+00 ( -6.242eV) - -0.2474963E+00 ( -6.735eV) - -0.2846743E+00 ( -7.746eV) - -0.3047816E+00 ( -8.294eV) - -0.3974872E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062109E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308429E+01 - main loop : 0.107150E+02 - epilogue : 0.394590E-01 - total : 0.138387E+02 - cputime/step: 0.153071E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.853229E-01 0.121890E-02 - dot products : 0.192118E+01 0.274454E-01 - geodesic : 0.190843E+01 0.272633E-01 - ffm_dgemm : 0.371916E+00 0.531308E-02 - fmf_dgemm : 0.152987E+01 0.218552E-01 - m_diagonalize : 0.365763E-01 0.522518E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247789E+00 0.353984E-02 - local pseudopotentials : 0.537157E-03 0.767367E-05 - non-local pseudopotentials : 0.255225E+01 0.364607E-01 - hartree potentials : 0.975966E-02 0.139424E-03 - ion-ion interaction : 0.118208E+01 0.168868E-01 - structure factors : 0.860527E-01 0.122932E-02 - phase factors : 0.648499E-04 0.926426E-06 - masking and packing : 0.352725E+00 0.503892E-02 - queue fft : 0.328396E+01 0.469138E-01 - queue fft (serial) : 0.179361E+01 0.256229E-01 - queue fft (message passing): 0.123708E+01 0.176725E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:33 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506211 mode=bracket - new step= 0.01 predicted energy= -208.511614 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.768 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252686 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116129E+03 -0.63386E-06 0.55427E-04 - 20 -0.2085116142E+03 -0.17892E-07 0.33463E-07 - 30 -0.2085116142E+03 -0.11795E-08 0.12049E-08 - 40 -0.2085116142E+03 -0.90414E-09 0.48350E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116142E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433853533E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595743028E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249274923E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022710014E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474008314E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438494727E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256652559E+01 ( -0.67847E-01/electron) - V_Coul (planewave) : 0.9191486057E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787103133E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348819671E+00 - - orbital energies: - 0.7096586E+00 ( 19.311eV) - 0.6124216E+00 ( 16.665eV) - 0.5820549E+00 ( 15.839eV) - 0.5678629E+00 ( 15.452eV) - 0.5609634E+00 ( 15.265eV) - 0.5501163E+00 ( 14.970eV) - 0.5477497E+00 ( 14.905eV) - 0.5406558E+00 ( 14.712eV) - 0.5336402E+00 ( 14.521eV) - 0.5173606E+00 ( 14.078eV) - 0.5092407E+00 ( 13.857eV) - 0.4908390E+00 ( 13.357eV) - 0.4714790E+00 ( 12.830eV) - 0.4671048E+00 ( 12.711eV) - 0.4638261E+00 ( 12.621eV) - 0.4332369E+00 ( 11.789eV) - 0.4269493E+00 ( 11.618eV) - 0.4260173E+00 ( 11.593eV) - 0.4035944E+00 ( 10.982eV) - 0.3899369E+00 ( 10.611eV) - 0.3620566E+00 ( 9.852eV) - 0.3549778E+00 ( 9.660eV) - 0.3354478E+00 ( 9.128eV) - 0.3291326E+00 ( 8.956eV) - 0.3206724E+00 ( 8.726eV) - 0.3195635E+00 ( 8.696eV) - 0.3145456E+00 ( 8.559eV) - 0.3013479E+00 ( 8.200eV) - 0.2770179E+00 ( 7.538eV) - 0.2382022E+00 ( 6.482eV) - 0.2091451E+00 ( 5.691eV) - 0.2030859E+00 ( 5.526eV) - 0.1864504E+00 ( 5.074eV) - 0.1855323E+00 ( 5.049eV) - 0.1682600E+00 ( 4.579eV) - 0.1560774E+00 ( 4.247eV) - -0.5345379E-01 ( -1.455eV) - -0.8715112E-01 ( -2.372eV) - -0.1124357E+00 ( -3.060eV) - -0.1271724E+00 ( -3.461eV) - -0.1334961E+00 ( -3.633eV) - -0.1460696E+00 ( -3.975eV) - -0.1739144E+00 ( -4.732eV) - -0.2293597E+00 ( -6.241eV) - -0.2474436E+00 ( -6.733eV) - -0.2844514E+00 ( -7.740eV) - -0.3046267E+00 ( -8.289eV) - -0.3973815E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116142E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308952E+01 - main loop : 0.108469E+02 - epilogue : 0.390790E-01 - total : 0.139755E+02 - cputime/step: 0.150652E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.869441E-01 0.120756E-02 - dot products : 0.204031E+01 0.283377E-01 - geodesic : 0.195993E+01 0.272212E-01 - ffm_dgemm : 0.370968E+00 0.515233E-02 - fmf_dgemm : 0.145312E+01 0.201822E-01 - m_diagonalize : 0.370941E-01 0.515196E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254661E+00 0.353696E-02 - local pseudopotentials : 0.761986E-03 0.105831E-04 - non-local pseudopotentials : 0.254806E+01 0.353897E-01 - hartree potentials : 0.100141E-01 0.139084E-03 - ion-ion interaction : 0.118250E+01 0.164237E-01 - structure factors : 0.870056E-01 0.120841E-02 - phase factors : 0.560284E-04 0.778172E-06 - masking and packing : 0.349092E+00 0.484850E-02 - queue fft : 0.331658E+01 0.460636E-01 - queue fft (serial) : 0.182641E+01 0.253668E-01 - queue fft (message passing): 0.122967E+01 0.170787E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:47 2011 <<< - - -------- - Step 149 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93906177 5.54664870 3.02102349 - 2 Si 14.0000 4.34949190 6.43873284 6.57839692 - 3 Si 14.0000 1.94027584 10.00554503 3.37641474 - 4 Si 14.0000 3.34827783 1.97983652 6.22300567 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19242597 9.29798202 8.72097377 - 7 Mg 12.0000 4.09612770 2.68739952 0.87844664 - 8 O 8.0000 0.10996576 8.31723599 1.61034547 - 9 O 8.0000 5.17858791 3.66814556 7.98907493 - 10 O 8.0000 3.46271786 7.28733787 3.37332142 - 11 O 8.0000 1.82583581 4.69804368 6.22609899 - 12 O 8.0000 0.51464252 5.97692486 9.51313733 - 13 O 8.0000 4.77391115 6.00845669 0.08628307 - 14 O 8.0000 1.25969341 2.18914396 2.37360217 - 15 O 8.0000 4.02886027 9.79623758 7.22581824 - 16 O 8.0000 4.56729668 11.37913364 3.52402449 - 17 O 8.0000 0.72125700 0.60624791 6.07539592 - 18 O 8.0000 0.09131028 7.81683706 5.59456633 - 19 O 8.0000 5.19724339 4.16854449 4.00485408 - 20 H 1.0000 5.50712671 9.36856381 4.82675012 - 21 H 1.0000 -0.21857304 2.61681774 4.77267029 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.768 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:47 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.337 gamma= 88.768 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252686 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116142E+03 -0.52796E-09 0.45826E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116142E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433853603E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595743101E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249274933E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022710014E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1474008321E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438494736E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256653013E+01 ( -0.67847E-01/electron) - V_Coul (planewave) : 0.9191486203E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787103145E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348819631E+00 - - orbital energies: - 0.7096586E+00 ( 19.311eV) - 0.6124216E+00 ( 16.665eV) - 0.5820549E+00 ( 15.839eV) - 0.5678629E+00 ( 15.452eV) - 0.5609634E+00 ( 15.265eV) - 0.5501163E+00 ( 14.970eV) - 0.5477497E+00 ( 14.905eV) - 0.5406559E+00 ( 14.712eV) - 0.5336402E+00 ( 14.521eV) - 0.5173606E+00 ( 14.078eV) - 0.5092407E+00 ( 13.857eV) - 0.4908390E+00 ( 13.357eV) - 0.4714790E+00 ( 12.830eV) - 0.4671048E+00 ( 12.711eV) - 0.4638261E+00 ( 12.621eV) - 0.4332369E+00 ( 11.789eV) - 0.4269493E+00 ( 11.618eV) - 0.4260173E+00 ( 11.593eV) - 0.4035944E+00 ( 10.982eV) - 0.3899369E+00 ( 10.611eV) - 0.3620566E+00 ( 9.852eV) - 0.3549778E+00 ( 9.660eV) - 0.3354478E+00 ( 9.128eV) - 0.3291326E+00 ( 8.956eV) - 0.3206724E+00 ( 8.726eV) - 0.3195635E+00 ( 8.696eV) - 0.3145456E+00 ( 8.559eV) - 0.3013479E+00 ( 8.200eV) - 0.2770179E+00 ( 7.538eV) - 0.2382022E+00 ( 6.482eV) - 0.2091451E+00 ( 5.691eV) - 0.2030859E+00 ( 5.526eV) - 0.1864504E+00 ( 5.074eV) - 0.1855323E+00 ( 5.049eV) - 0.1682600E+00 ( 4.579eV) - 0.1560775E+00 ( 4.247eV) - -0.5345377E-01 ( -1.455eV) - -0.8715110E-01 ( -2.372eV) - -0.1124357E+00 ( -3.060eV) - -0.1271724E+00 ( -3.461eV) - -0.1334961E+00 ( -3.633eV) - -0.1460696E+00 ( -3.975eV) - -0.1739144E+00 ( -4.732eV) - -0.2293597E+00 ( -6.241eV) - -0.2474435E+00 ( -6.733eV) - -0.2844514E+00 ( -7.740eV) - -0.3046266E+00 ( -8.289eV) - -0.3973815E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116142E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00436 0.00203 ) - 2 Si ( 0.00051 0.00436 -0.00203 ) - 3 Si ( 0.00088 0.00100 0.00486 ) - 4 Si ( -0.00088 -0.00100 -0.00486 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00112 -0.00126 0.00035 ) - 7 Mg ( -0.00112 0.00126 -0.00035 ) - 8 O ( -0.01141 0.01334 -0.00575 ) - 9 O ( 0.01141 -0.01334 0.00575 ) - 10 O ( -0.00339 0.00528 0.00035 ) - 11 O ( 0.00339 -0.00528 -0.00035 ) - 12 O ( 0.00060 0.00910 0.00165 ) - 13 O ( -0.00060 -0.00910 -0.00165 ) - 14 O ( 0.00212 0.01564 -0.00722 ) - 15 O ( -0.00212 -0.01564 0.00722 ) - 16 O ( 0.00129 0.00138 0.00045 ) - 17 O ( -0.00129 -0.00138 -0.00045 ) - 18 O ( 0.00215 0.00213 -0.00180 ) - 19 O ( -0.00215 -0.00213 0.00180 ) - 20 H ( 0.00134 0.00475 -0.00005 ) - 21 H ( -0.00134 -0.00475 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414749E-01 - |F|/nion = 0.197500E-02 - max|Fatom|= 0.184731E-01 ( 0.950eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00056 0.00366 0.00493 ) - ( 0.00629 0.00074 -0.00144 ) - ( 0.00832 -0.00184 0.00602 ) - =================================================== - |S| = 0.13748E-01 - pressure = 0.207E-02 au - = 0.608E+00 Mbar - = 0.608E+02 GPa - = 0.600E+06 atm - - - dE/da = -0.00043 - dE/db = 0.00074 - dE/dc = 0.00508 - dE/dalpha = 0.02044 - dE/dbeta = -0.05616 - dE/dgamma = -0.03713 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224560E+00 - main loop : 0.566888E+01 - epilogue : 0.393841E-01 - total : 0.593283E+01 - cputime/step: 0.113378E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346162E-01 0.692325E-02 - dot products : 0.359971E+00 0.719943E-01 - geodesic : 0.937161E-01 0.187432E-01 - ffm_dgemm : 0.144398E-01 0.288796E-02 - fmf_dgemm : 0.477450E-01 0.954900E-02 - m_diagonalize : 0.252891E-02 0.505781E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177763E-01 0.355525E-02 - local pseudopotentials : 0.464392E-02 0.928783E-03 - non-local pseudopotentials : 0.529484E+00 0.105897E+00 - hartree potentials : 0.682116E-03 0.136423E-03 - ion-ion interaction : 0.124119E+01 0.248239E+00 - structure factors : 0.320024E-01 0.640049E-02 - phase factors : 0.591278E-04 0.118256E-04 - masking and packing : 0.553238E-01 0.110648E-01 - queue fft : 0.243662E+00 0.487324E-01 - queue fft (serial) : 0.130672E+00 0.261345E-01 - queue fft (message passing): 0.951710E-01 0.190342E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 149 -208.51161422 -1.4D-06 0.17163 0.05032 0.00000 0.00001 8225.9 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992648569852 48.00000000000000 7.3514301483612599E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.814 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255332 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062109E+03 -0.52188E-06 0.53559E-04 - 20 -0.2085062120E+03 -0.15353E-07 0.25518E-07 - 30 -0.2085062120E+03 -0.10478E-08 0.10696E-08 - 40 -0.2085062120E+03 -0.78923E-09 0.42167E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062120E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433810818E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596295735E+02 ( 0.95756E+00/electron) - exc-corr energy : -0.5249305460E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022598116E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473918665E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438597451E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248424507E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9192591470E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787150338E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348748220E+00 - - orbital energies: - 0.7100161E+00 ( 19.321eV) - 0.6122333E+00 ( 16.660eV) - 0.5821522E+00 ( 15.841eV) - 0.5678144E+00 ( 15.451eV) - 0.5609634E+00 ( 15.265eV) - 0.5501487E+00 ( 14.970eV) - 0.5477326E+00 ( 14.905eV) - 0.5407425E+00 ( 14.714eV) - 0.5336539E+00 ( 14.522eV) - 0.5175083E+00 ( 14.082eV) - 0.5091962E+00 ( 13.856eV) - 0.4908086E+00 ( 13.356eV) - 0.4713515E+00 ( 12.826eV) - 0.4671827E+00 ( 12.713eV) - 0.4640362E+00 ( 12.627eV) - 0.4332268E+00 ( 11.789eV) - 0.4272298E+00 ( 11.626eV) - 0.4260132E+00 ( 11.592eV) - 0.4036950E+00 ( 10.985eV) - 0.3898987E+00 ( 10.610eV) - 0.3620437E+00 ( 9.852eV) - 0.3550230E+00 ( 9.661eV) - 0.3353412E+00 ( 9.125eV) - 0.3292003E+00 ( 8.958eV) - 0.3206831E+00 ( 8.726eV) - 0.3196631E+00 ( 8.699eV) - 0.3145576E+00 ( 8.560eV) - 0.3013073E+00 ( 8.199eV) - 0.2770334E+00 ( 7.539eV) - 0.2382575E+00 ( 6.483eV) - 0.2091565E+00 ( 5.691eV) - 0.2029706E+00 ( 5.523eV) - 0.1863874E+00 ( 5.072eV) - 0.1854071E+00 ( 5.045eV) - 0.1682447E+00 ( 4.578eV) - 0.1560774E+00 ( 4.247eV) - -0.5348014E-01 ( -1.455eV) - -0.8721131E-01 ( -2.373eV) - -0.1124384E+00 ( -3.060eV) - -0.1273021E+00 ( -3.464eV) - -0.1336194E+00 ( -3.636eV) - -0.1460742E+00 ( -3.975eV) - -0.1739659E+00 ( -4.734eV) - -0.2293717E+00 ( -6.242eV) - -0.2474957E+00 ( -6.735eV) - -0.2846752E+00 ( -7.746eV) - -0.3047827E+00 ( -8.294eV) - -0.3974875E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062120E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308406E+01 - main loop : 0.108714E+02 - epilogue : 0.360389E-01 - total : 0.139915E+02 - cputime/step: 0.150991E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.888226E-01 0.123365E-02 - dot products : 0.192216E+01 0.266967E-01 - geodesic : 0.191591E+01 0.266098E-01 - ffm_dgemm : 0.374798E+00 0.520553E-02 - fmf_dgemm : 0.154770E+01 0.214959E-01 - m_diagonalize : 0.369678E-01 0.513441E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255801E+00 0.355280E-02 - local pseudopotentials : 0.601053E-03 0.834796E-05 - non-local pseudopotentials : 0.254650E+01 0.353680E-01 - hartree potentials : 0.983524E-02 0.136601E-03 - ion-ion interaction : 0.118248E+01 0.164234E-01 - structure factors : 0.859165E-01 0.119328E-02 - phase factors : 0.720024E-04 0.100003E-05 - masking and packing : 0.372504E+00 0.517367E-02 - queue fft : 0.341868E+01 0.474817E-01 - queue fft (serial) : 0.186287E+01 0.258733E-01 - queue fft (message passing): 0.129620E+01 0.180028E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:07 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506212 mode=bracket - new step= 0.01 predicted energy= -208.511615 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.769 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252716 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116143E+03 -0.63174E-06 0.55088E-04 - 20 -0.2085116155E+03 -0.17810E-07 0.33332E-07 - 30 -0.2085116156E+03 -0.11665E-08 0.11992E-08 - 40 -0.2085116156E+03 -0.67948E-09 0.15728E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116156E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433852789E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595755588E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249276613E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022708760E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474009139E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438497680E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256675179E+01 ( -0.67847E-01/electron) - V_Coul (planewave) : 0.9191511176E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787105453E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348821100E+00 - - orbital energies: - 0.7096616E+00 ( 19.311eV) - 0.6124210E+00 ( 16.665eV) - 0.5820557E+00 ( 15.839eV) - 0.5678626E+00 ( 15.452eV) - 0.5609641E+00 ( 15.265eV) - 0.5501177E+00 ( 14.970eV) - 0.5477485E+00 ( 14.905eV) - 0.5406555E+00 ( 14.712eV) - 0.5336417E+00 ( 14.521eV) - 0.5173612E+00 ( 14.078eV) - 0.5092406E+00 ( 13.857eV) - 0.4908389E+00 ( 13.357eV) - 0.4714765E+00 ( 12.830eV) - 0.4671058E+00 ( 12.711eV) - 0.4638269E+00 ( 12.621eV) - 0.4332373E+00 ( 11.789eV) - 0.4269509E+00 ( 11.618eV) - 0.4260170E+00 ( 11.593eV) - 0.4035955E+00 ( 10.982eV) - 0.3899365E+00 ( 10.611eV) - 0.3620569E+00 ( 9.852eV) - 0.3549780E+00 ( 9.660eV) - 0.3354466E+00 ( 9.128eV) - 0.3291330E+00 ( 8.956eV) - 0.3206738E+00 ( 8.726eV) - 0.3195631E+00 ( 8.696eV) - 0.3145451E+00 ( 8.559eV) - 0.3013466E+00 ( 8.200eV) - 0.2770183E+00 ( 7.538eV) - 0.2382023E+00 ( 6.482eV) - 0.2091442E+00 ( 5.691eV) - 0.2030839E+00 ( 5.526eV) - 0.1864498E+00 ( 5.074eV) - 0.1855309E+00 ( 5.049eV) - 0.1682596E+00 ( 4.579eV) - 0.1560764E+00 ( 4.247eV) - -0.5345359E-01 ( -1.455eV) - -0.8715180E-01 ( -2.372eV) - -0.1124349E+00 ( -3.060eV) - -0.1271734E+00 ( -3.461eV) - -0.1334969E+00 ( -3.633eV) - -0.1460692E+00 ( -3.975eV) - -0.1739144E+00 ( -4.732eV) - -0.2293594E+00 ( -6.241eV) - -0.2474436E+00 ( -6.733eV) - -0.2844532E+00 ( -7.740eV) - -0.3046278E+00 ( -8.289eV) - -0.3973822E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116156E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307586E+01 - main loop : 0.109472E+02 - epilogue : 0.372851E-01 - total : 0.140604E+02 - cputime/step: 0.152045E+00 ( 72 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.879972E-01 0.122218E-02 - dot products : 0.203254E+01 0.282297E-01 - geodesic : 0.207054E+01 0.287575E-01 - ffm_dgemm : 0.389843E+00 0.541449E-02 - fmf_dgemm : 0.151434E+01 0.210324E-01 - m_diagonalize : 0.384376E-01 0.533856E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254815E+00 0.353910E-02 - local pseudopotentials : 0.598907E-03 0.831816E-05 - non-local pseudopotentials : 0.247463E+01 0.343699E-01 - hartree potentials : 0.983524E-02 0.136601E-03 - ion-ion interaction : 0.118257E+01 0.164247E-01 - structure factors : 0.852714E-01 0.118432E-02 - phase factors : 0.548363E-04 0.761615E-06 - masking and packing : 0.369804E+00 0.513617E-02 - queue fft : 0.337638E+01 0.468941E-01 - queue fft (serial) : 0.184009E+01 0.255568E-01 - queue fft (message passing): 0.127625E+01 0.177257E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:21 2011 <<< - - -------- - Step 150 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93904220 5.54663279 3.02101675 - 2 Si 14.0000 4.34948005 6.43869387 6.57839680 - 3 Si 14.0000 1.94026520 10.00552336 3.37643605 - 4 Si 14.0000 3.34825705 1.97980329 6.22297749 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19239600 9.29796855 8.72098083 - 7 Mg 12.0000 4.09612625 2.68735811 0.87843272 - 8 O 8.0000 0.10995749 8.31723923 1.61035637 - 9 O 8.0000 5.17856475 3.66808743 7.98905718 - 10 O 8.0000 3.46269855 7.28730318 3.37331958 - 11 O 8.0000 1.82582369 4.69802347 6.22609397 - 12 O 8.0000 0.51460491 5.97691912 9.51313215 - 13 O 8.0000 4.77391734 6.00840754 0.08628140 - 14 O 8.0000 1.25967787 2.18913800 2.37360420 - 15 O 8.0000 4.02884438 9.79618866 7.22580935 - 16 O 8.0000 4.56728347 11.37908891 3.52402191 - 17 O 8.0000 0.72123877 0.60623775 6.07539163 - 18 O 8.0000 0.09128480 7.81684034 5.59454914 - 19 O 8.0000 5.19723744 4.16848632 4.00486441 - 20 H 1.0000 5.50711686 9.36851418 4.82675008 - 21 H 1.0000 -0.21859461 2.61681248 4.77266347 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.769 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:21 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.769 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252716 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116156E+03 -0.29934E-09 0.30517E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116156E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433852830E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595755631E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249276622E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022708760E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474009145E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438497685E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256675699E+01 ( -0.67847E-01/electron) - V_Coul (planewave) : 0.9191511263E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787105464E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348821079E+00 - - orbital energies: - 0.7096616E+00 ( 19.311eV) - 0.6124210E+00 ( 16.665eV) - 0.5820557E+00 ( 15.839eV) - 0.5678626E+00 ( 15.452eV) - 0.5609641E+00 ( 15.265eV) - 0.5501177E+00 ( 14.970eV) - 0.5477485E+00 ( 14.905eV) - 0.5406555E+00 ( 14.712eV) - 0.5336417E+00 ( 14.521eV) - 0.5173612E+00 ( 14.078eV) - 0.5092406E+00 ( 13.857eV) - 0.4908390E+00 ( 13.357eV) - 0.4714765E+00 ( 12.830eV) - 0.4671058E+00 ( 12.711eV) - 0.4638269E+00 ( 12.621eV) - 0.4332374E+00 ( 11.789eV) - 0.4269509E+00 ( 11.618eV) - 0.4260170E+00 ( 11.593eV) - 0.4035955E+00 ( 10.982eV) - 0.3899365E+00 ( 10.611eV) - 0.3620570E+00 ( 9.852eV) - 0.3549780E+00 ( 9.660eV) - 0.3354466E+00 ( 9.128eV) - 0.3291330E+00 ( 8.956eV) - 0.3206738E+00 ( 8.726eV) - 0.3195631E+00 ( 8.696eV) - 0.3145451E+00 ( 8.559eV) - 0.3013466E+00 ( 8.200eV) - 0.2770183E+00 ( 7.538eV) - 0.2382023E+00 ( 6.482eV) - 0.2091442E+00 ( 5.691eV) - 0.2030840E+00 ( 5.526eV) - 0.1864498E+00 ( 5.074eV) - 0.1855309E+00 ( 5.049eV) - 0.1682596E+00 ( 4.579eV) - 0.1560764E+00 ( 4.247eV) - -0.5345358E-01 ( -1.455eV) - -0.8715178E-01 ( -2.372eV) - -0.1124349E+00 ( -3.060eV) - -0.1271733E+00 ( -3.461eV) - -0.1334969E+00 ( -3.633eV) - -0.1460692E+00 ( -3.975eV) - -0.1739144E+00 ( -4.732eV) - -0.2293594E+00 ( -6.241eV) - -0.2474436E+00 ( -6.733eV) - -0.2844532E+00 ( -7.740eV) - -0.3046278E+00 ( -8.289eV) - -0.3973822E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116156E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00436 0.00203 ) - 2 Si ( 0.00051 0.00436 -0.00203 ) - 3 Si ( 0.00088 0.00100 0.00486 ) - 4 Si ( -0.00088 -0.00100 -0.00486 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00112 -0.00126 0.00034 ) - 7 Mg ( -0.00112 0.00126 -0.00034 ) - 8 O ( -0.01141 0.01334 -0.00575 ) - 9 O ( 0.01141 -0.01334 0.00575 ) - 10 O ( -0.00339 0.00528 0.00035 ) - 11 O ( 0.00339 -0.00528 -0.00035 ) - 12 O ( 0.00060 0.00909 0.00165 ) - 13 O ( -0.00060 -0.00909 -0.00165 ) - 14 O ( 0.00212 0.01564 -0.00722 ) - 15 O ( -0.00212 -0.01564 0.00722 ) - 16 O ( 0.00129 0.00138 0.00045 ) - 17 O ( -0.00129 -0.00138 -0.00045 ) - 18 O ( 0.00216 0.00212 -0.00179 ) - 19 O ( -0.00216 -0.00212 0.00179 ) - 20 H ( 0.00134 0.00475 -0.00005 ) - 21 H ( -0.00134 -0.00475 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414645E-01 - |F|/nion = 0.197450E-02 - max|Fatom|= 0.184679E-01 ( 0.950eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00057 0.00364 0.00492 ) - ( 0.00627 0.00074 -0.00144 ) - ( 0.00831 -0.00184 0.00602 ) - =================================================== - |S| = 0.13727E-01 - pressure = 0.206E-02 au - = 0.607E+00 Mbar - = 0.607E+02 GPa - = 0.600E+06 atm - - - dE/da = -0.00043 - dE/db = 0.00074 - dE/dc = 0.00508 - dE/dalpha = 0.02047 - dE/dbeta = -0.05612 - dE/dgamma = -0.03697 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224765E+00 - main loop : 0.555473E+01 - epilogue : 0.395279E-01 - total : 0.581902E+01 - cputime/step: 0.138868E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346305E-01 0.865763E-02 - dot products : 0.317579E+00 0.793948E-01 - geodesic : 0.424714E-01 0.106179E-01 - ffm_dgemm : 0.138710E-01 0.346774E-02 - fmf_dgemm : 0.393717E-01 0.984293E-02 - m_diagonalize : 0.247693E-02 0.619233E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142472E-01 0.356179E-02 - local pseudopotentials : 0.492835E-02 0.123209E-02 - non-local pseudopotentials : 0.522674E+00 0.130669E+00 - hartree potentials : 0.601053E-03 0.150263E-03 - ion-ion interaction : 0.124156E+01 0.310389E+00 - structure factors : 0.316260E-01 0.790650E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.491560E-01 0.122890E-01 - queue fft : 0.186868E+00 0.467171E-01 - queue fft (serial) : 0.101455E+00 0.253637E-01 - queue fft (message passing): 0.707378E-01 0.176845E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:27 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 150 -208.51161560 -1.4D-06 0.17164 0.05030 0.00000 0.00001 8259.8 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992648969301 48.00000000000002 7.3510306989987839E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.814 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255374 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062121E+03 -0.52020E-06 0.53210E-04 - 20 -0.2085062131E+03 -0.15413E-07 0.25380E-07 - 30 -0.2085062132E+03 -0.10610E-08 0.10712E-08 - 40 -0.2085062132E+03 -0.80007E-09 0.42060E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062132E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433813412E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596308774E+02 ( 0.95756E+00/electron) - exc-corr energy : -0.5249306463E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022597124E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473919232E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438600003E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248446801E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9192617549E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787151744E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348747096E+00 - - orbital energies: - 0.7100191E+00 ( 19.321eV) - 0.6122341E+00 ( 16.660eV) - 0.5821538E+00 ( 15.841eV) - 0.5678150E+00 ( 15.451eV) - 0.5609645E+00 ( 15.265eV) - 0.5501494E+00 ( 14.970eV) - 0.5477321E+00 ( 14.905eV) - 0.5407424E+00 ( 14.714eV) - 0.5336558E+00 ( 14.522eV) - 0.5175090E+00 ( 14.082eV) - 0.5091964E+00 ( 13.856eV) - 0.4908086E+00 ( 13.356eV) - 0.4713509E+00 ( 12.826eV) - 0.4671838E+00 ( 12.713eV) - 0.4640365E+00 ( 12.627eV) - 0.4332274E+00 ( 11.789eV) - 0.4272316E+00 ( 11.626eV) - 0.4260133E+00 ( 11.593eV) - 0.4036956E+00 ( 10.985eV) - 0.3898978E+00 ( 10.610eV) - 0.3620443E+00 ( 9.852eV) - 0.3550233E+00 ( 9.661eV) - 0.3353406E+00 ( 9.125eV) - 0.3292002E+00 ( 8.958eV) - 0.3206843E+00 ( 8.726eV) - 0.3196632E+00 ( 8.699eV) - 0.3145572E+00 ( 8.560eV) - 0.3013070E+00 ( 8.199eV) - 0.2770345E+00 ( 7.539eV) - 0.2382575E+00 ( 6.483eV) - 0.2091563E+00 ( 5.691eV) - 0.2029694E+00 ( 5.523eV) - 0.1863876E+00 ( 5.072eV) - 0.1854066E+00 ( 5.045eV) - 0.1682446E+00 ( 4.578eV) - 0.1560766E+00 ( 4.247eV) - -0.5347960E-01 ( -1.455eV) - -0.8721202E-01 ( -2.373eV) - -0.1124368E+00 ( -3.060eV) - -0.1273031E+00 ( -3.464eV) - -0.1336190E+00 ( -3.636eV) - -0.1460740E+00 ( -3.975eV) - -0.1739652E+00 ( -4.734eV) - -0.2293711E+00 ( -6.242eV) - -0.2474951E+00 ( -6.735eV) - -0.2846760E+00 ( -7.746eV) - -0.3047837E+00 ( -8.294eV) - -0.3974877E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062132E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310246E+01 - main loop : 0.108796E+02 - epilogue : 0.362720E-01 - total : 0.140183E+02 - cputime/step: 0.151105E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.884459E-01 0.122842E-02 - dot products : 0.193749E+01 0.269096E-01 - geodesic : 0.191896E+01 0.266522E-01 - ffm_dgemm : 0.375114E+00 0.520992E-02 - fmf_dgemm : 0.154467E+01 0.214538E-01 - m_diagonalize : 0.365348E-01 0.507428E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255083E+00 0.354282E-02 - local pseudopotentials : 0.595093E-03 0.826518E-05 - non-local pseudopotentials : 0.257274E+01 0.357325E-01 - hartree potentials : 0.991774E-02 0.137746E-03 - ion-ion interaction : 0.118300E+01 0.164306E-01 - structure factors : 0.870152E-01 0.120854E-02 - phase factors : 0.588894E-04 0.817908E-06 - masking and packing : 0.364260E+00 0.505917E-02 - queue fft : 0.339366E+01 0.471342E-01 - queue fft (serial) : 0.185398E+01 0.257497E-01 - queue fft (message passing): 0.127962E+01 0.177725E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:41 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506213 mode=bracket - new step= 0.01 predicted energy= -208.511616 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.769 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252745 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116157E+03 -0.62990E-06 0.54746E-04 - 20 -0.2085116169E+03 -0.17727E-07 0.33217E-07 - 30 -0.2085116170E+03 -0.11614E-08 0.11899E-08 - 40 -0.2085116170E+03 -0.89946E-09 0.45931E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116170E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433851609E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595767610E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249278235E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022707514E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474009968E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438500543E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256701808E+01 ( -0.67848E-01/electron) - V_Coul (planewave) : 0.9191535221E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787107684E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348822829E+00 - - orbital energies: - 0.7096647E+00 ( 19.311eV) - 0.6124205E+00 ( 16.665eV) - 0.5820566E+00 ( 15.839eV) - 0.5678623E+00 ( 15.452eV) - 0.5609648E+00 ( 15.265eV) - 0.5501189E+00 ( 14.970eV) - 0.5477472E+00 ( 14.905eV) - 0.5406551E+00 ( 14.712eV) - 0.5336431E+00 ( 14.521eV) - 0.5173620E+00 ( 14.078eV) - 0.5092404E+00 ( 13.857eV) - 0.4908389E+00 ( 13.357eV) - 0.4714741E+00 ( 12.830eV) - 0.4671067E+00 ( 12.711eV) - 0.4638275E+00 ( 12.621eV) - 0.4332378E+00 ( 11.789eV) - 0.4269526E+00 ( 11.618eV) - 0.4260166E+00 ( 11.593eV) - 0.4035963E+00 ( 10.983eV) - 0.3899360E+00 ( 10.611eV) - 0.3620573E+00 ( 9.852eV) - 0.3549781E+00 ( 9.660eV) - 0.3354455E+00 ( 9.128eV) - 0.3291333E+00 ( 8.956eV) - 0.3206751E+00 ( 8.726eV) - 0.3195628E+00 ( 8.696eV) - 0.3145446E+00 ( 8.559eV) - 0.3013451E+00 ( 8.200eV) - 0.2770188E+00 ( 7.538eV) - 0.2382023E+00 ( 6.482eV) - 0.2091433E+00 ( 5.691eV) - 0.2030820E+00 ( 5.526eV) - 0.1864493E+00 ( 5.074eV) - 0.1855295E+00 ( 5.049eV) - 0.1682592E+00 ( 4.579eV) - 0.1560751E+00 ( 4.247eV) - -0.5345372E-01 ( -1.455eV) - -0.8715257E-01 ( -2.372eV) - -0.1124341E+00 ( -3.060eV) - -0.1271745E+00 ( -3.461eV) - -0.1334976E+00 ( -3.633eV) - -0.1460688E+00 ( -3.975eV) - -0.1739143E+00 ( -4.732eV) - -0.2293589E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844550E+00 ( -7.740eV) - -0.3046293E+00 ( -8.289eV) - -0.3973829E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116170E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307607E+01 - main loop : 0.108347E+02 - epilogue : 0.359991E-01 - total : 0.139468E+02 - cputime/step: 0.150482E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.878317E-01 0.121989E-02 - dot products : 0.199632E+01 0.277267E-01 - geodesic : 0.199922E+01 0.277669E-01 - ffm_dgemm : 0.379781E+00 0.527474E-02 - fmf_dgemm : 0.148434E+01 0.206158E-01 - m_diagonalize : 0.373282E-01 0.518448E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254745E+00 0.353813E-02 - local pseudopotentials : 0.570059E-03 0.791748E-05 - non-local pseudopotentials : 0.245594E+01 0.341103E-01 - hartree potentials : 0.961494E-02 0.133541E-03 - ion-ion interaction : 0.118230E+01 0.164208E-01 - structure factors : 0.849366E-01 0.117968E-02 - phase factors : 0.600815E-04 0.834465E-06 - masking and packing : 0.369021E+00 0.512530E-02 - queue fft : 0.337673E+01 0.468990E-01 - queue fft (serial) : 0.183918E+01 0.255442E-01 - queue fft (message passing): 0.127800E+01 0.177501E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:55 2011 <<< - - -------- - Step 151 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93902270 5.54661692 3.02100998 - 2 Si 14.0000 4.34946825 6.43865534 6.57839674 - 3 Si 14.0000 1.94025450 10.00550179 3.37645738 - 4 Si 14.0000 3.34823645 1.97977046 6.22294933 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19236624 9.29795531 8.72098795 - 7 Mg 12.0000 4.09612471 2.68731694 0.87841877 - 8 O 8.0000 0.10994932 8.31724239 1.61036714 - 9 O 8.0000 5.17854163 3.66802986 7.98903958 - 10 O 8.0000 3.46267930 7.28726874 3.37331774 - 11 O 8.0000 1.82581165 4.69800352 6.22608898 - 12 O 8.0000 0.51456748 5.97691348 9.51312691 - 13 O 8.0000 4.77392346 6.00835878 0.08627980 - 14 O 8.0000 1.25966245 2.18913218 2.37360629 - 15 O 8.0000 4.02882850 9.79614007 7.22580043 - 16 O 8.0000 4.56727033 11.37904452 3.52401926 - 17 O 8.0000 0.72122062 0.60622774 6.07538745 - 18 O 8.0000 0.09125952 7.81684363 5.59453206 - 19 O 8.0000 5.19723143 4.16842862 4.00487466 - 20 H 1.0000 5.50710693 9.36846500 4.82674998 - 21 H 1.0000 -0.21861598 2.61680726 4.77265673 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.769 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:55 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.769 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252745 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116170E+03 -0.38663E-09 0.43392E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116170E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433851676E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595767680E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249278244E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022707514E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474009975E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438500551E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256702268E+01 ( -0.67848E-01/electron) - V_Coul (planewave) : 0.9191535361E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787107695E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348822791E+00 - - orbital energies: - 0.7096647E+00 ( 19.311eV) - 0.6124205E+00 ( 16.665eV) - 0.5820566E+00 ( 15.839eV) - 0.5678623E+00 ( 15.452eV) - 0.5609648E+00 ( 15.265eV) - 0.5501189E+00 ( 14.970eV) - 0.5477472E+00 ( 14.905eV) - 0.5406551E+00 ( 14.712eV) - 0.5336431E+00 ( 14.521eV) - 0.5173620E+00 ( 14.078eV) - 0.5092404E+00 ( 13.857eV) - 0.4908389E+00 ( 13.357eV) - 0.4714741E+00 ( 12.830eV) - 0.4671067E+00 ( 12.711eV) - 0.4638275E+00 ( 12.621eV) - 0.4332378E+00 ( 11.789eV) - 0.4269526E+00 ( 11.618eV) - 0.4260166E+00 ( 11.593eV) - 0.4035963E+00 ( 10.983eV) - 0.3899360E+00 ( 10.611eV) - 0.3620573E+00 ( 9.852eV) - 0.3549781E+00 ( 9.660eV) - 0.3354455E+00 ( 9.128eV) - 0.3291334E+00 ( 8.956eV) - 0.3206751E+00 ( 8.726eV) - 0.3195628E+00 ( 8.696eV) - 0.3145446E+00 ( 8.559eV) - 0.3013451E+00 ( 8.200eV) - 0.2770188E+00 ( 7.538eV) - 0.2382023E+00 ( 6.482eV) - 0.2091433E+00 ( 5.691eV) - 0.2030820E+00 ( 5.526eV) - 0.1864493E+00 ( 5.074eV) - 0.1855295E+00 ( 5.049eV) - 0.1682592E+00 ( 4.579eV) - 0.1560751E+00 ( 4.247eV) - -0.5345369E-01 ( -1.455eV) - -0.8715256E-01 ( -2.372eV) - -0.1124341E+00 ( -3.060eV) - -0.1271744E+00 ( -3.461eV) - -0.1334976E+00 ( -3.633eV) - -0.1460688E+00 ( -3.975eV) - -0.1739143E+00 ( -4.732eV) - -0.2293589E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844550E+00 ( -7.740eV) - -0.3046293E+00 ( -8.289eV) - -0.3973829E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116170E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00436 0.00203 ) - 2 Si ( 0.00051 0.00436 -0.00203 ) - 3 Si ( 0.00087 0.00099 0.00485 ) - 4 Si ( -0.00087 -0.00099 -0.00485 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00113 -0.00126 0.00034 ) - 7 Mg ( -0.00113 0.00126 -0.00034 ) - 8 O ( -0.01140 0.01333 -0.00576 ) - 9 O ( 0.01140 -0.01333 0.00576 ) - 10 O ( -0.00338 0.00527 0.00035 ) - 11 O ( 0.00338 -0.00527 -0.00035 ) - 12 O ( 0.00060 0.00909 0.00165 ) - 13 O ( -0.00060 -0.00909 -0.00165 ) - 14 O ( 0.00213 0.01564 -0.00722 ) - 15 O ( -0.00213 -0.01564 0.00722 ) - 16 O ( 0.00130 0.00138 0.00045 ) - 17 O ( -0.00130 -0.00138 -0.00045 ) - 18 O ( 0.00217 0.00211 -0.00178 ) - 19 O ( -0.00217 -0.00211 0.00178 ) - 20 H ( 0.00134 0.00475 -0.00005 ) - 21 H ( -0.00134 -0.00475 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414598E-01 - |F|/nion = 0.197428E-02 - max|Fatom|= 0.184666E-01 ( 0.950eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00057 0.00363 0.00492 ) - ( 0.00624 0.00074 -0.00144 ) - ( 0.00831 -0.00185 0.00602 ) - =================================================== - |S| = 0.13707E-01 - pressure = 0.206E-02 au - = 0.607E+00 Mbar - = 0.607E+02 GPa - = 0.599E+06 atm - - - dE/da = -0.00043 - dE/db = 0.00074 - dE/dc = 0.00507 - dE/dalpha = 0.02050 - dE/dbeta = -0.05608 - dE/dgamma = -0.03681 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220645E+00 - main loop : 0.553624E+01 - epilogue : 0.360610E-01 - total : 0.579294E+01 - cputime/step: 0.138406E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.330224E-01 0.825560E-02 - dot products : 0.329547E+00 0.823869E-01 - geodesic : 0.417440E-01 0.104360E-01 - ffm_dgemm : 0.131032E-01 0.327581E-02 - fmf_dgemm : 0.383482E-01 0.958705E-02 - m_diagonalize : 0.234509E-02 0.586271E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141098E-01 0.352746E-02 - local pseudopotentials : 0.452113E-02 0.113028E-02 - non-local pseudopotentials : 0.532308E+00 0.133077E+00 - hartree potentials : 0.579834E-03 0.144958E-03 - ion-ion interaction : 0.124142E+01 0.310355E+00 - structure factors : 0.318639E-01 0.796598E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.434248E-01 0.108562E-01 - queue fft : 0.181270E+00 0.453175E-01 - queue fft (serial) : 0.100847E+00 0.252116E-01 - queue fft (message passing): 0.660763E-01 0.165191E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 151 -208.51161698 -1.4D-06 0.17166 0.05029 0.00000 0.00001 8293.6 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992649389443 48.00000000000000 7.3506105565002144E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.814 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255414 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062132E+03 -0.51842E-06 0.52881E-04 - 20 -0.2085062143E+03 -0.15202E-07 0.25304E-07 - 30 -0.2085062143E+03 -0.10362E-08 0.10573E-08 - 40 -0.2085062143E+03 -0.78082E-09 0.41757E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062143E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433815733E+02 ( 0.50704E+00/electron) - hartree energy : 0.4596321610E+02 ( 0.95757E+00/electron) - exc-corr energy : -0.5249307537E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022596126E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473919830E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438602560E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248469395E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9192643220E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787153243E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348746191E+00 - - orbital energies: - 0.7100219E+00 ( 19.321eV) - 0.6122350E+00 ( 16.660eV) - 0.5821552E+00 ( 15.841eV) - 0.5678156E+00 ( 15.451eV) - 0.5609654E+00 ( 15.265eV) - 0.5501501E+00 ( 14.970eV) - 0.5477317E+00 ( 14.905eV) - 0.5407424E+00 ( 14.714eV) - 0.5336576E+00 ( 14.522eV) - 0.5175099E+00 ( 14.082eV) - 0.5091965E+00 ( 13.856eV) - 0.4908087E+00 ( 13.356eV) - 0.4713497E+00 ( 12.826eV) - 0.4671849E+00 ( 12.713eV) - 0.4640371E+00 ( 12.627eV) - 0.4332278E+00 ( 11.789eV) - 0.4272334E+00 ( 11.626eV) - 0.4260135E+00 ( 11.593eV) - 0.4036964E+00 ( 10.985eV) - 0.3898967E+00 ( 10.610eV) - 0.3620448E+00 ( 9.852eV) - 0.3550236E+00 ( 9.661eV) - 0.3353401E+00 ( 9.125eV) - 0.3292002E+00 ( 8.958eV) - 0.3206854E+00 ( 8.726eV) - 0.3196632E+00 ( 8.699eV) - 0.3145569E+00 ( 8.560eV) - 0.3013066E+00 ( 8.199eV) - 0.2770355E+00 ( 7.539eV) - 0.2382574E+00 ( 6.483eV) - 0.2091561E+00 ( 5.691eV) - 0.2029681E+00 ( 5.523eV) - 0.1863880E+00 ( 5.072eV) - 0.1854062E+00 ( 5.045eV) - 0.1682443E+00 ( 4.578eV) - 0.1560757E+00 ( 4.247eV) - -0.5347915E-01 ( -1.455eV) - -0.8721256E-01 ( -2.373eV) - -0.1124355E+00 ( -3.060eV) - -0.1273036E+00 ( -3.464eV) - -0.1336188E+00 ( -3.636eV) - -0.1460737E+00 ( -3.975eV) - -0.1739647E+00 ( -4.734eV) - -0.2293708E+00 ( -6.242eV) - -0.2474945E+00 ( -6.735eV) - -0.2846769E+00 ( -7.747eV) - -0.3047848E+00 ( -8.294eV) - -0.3974880E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062143E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308726E+01 - main loop : 0.110051E+02 - epilogue : 0.389550E-01 - total : 0.141314E+02 - cputime/step: 0.150755E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.897298E-01 0.122918E-02 - dot products : 0.196279E+01 0.268875E-01 - geodesic : 0.194736E+01 0.266762E-01 - ffm_dgemm : 0.376152E+00 0.515276E-02 - fmf_dgemm : 0.155125E+01 0.212500E-01 - m_diagonalize : 0.365674E-01 0.500924E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258398E+00 0.353970E-02 - local pseudopotentials : 0.616074E-03 0.843936E-05 - non-local pseudopotentials : 0.259292E+01 0.355195E-01 - hartree potentials : 0.996566E-02 0.136516E-03 - ion-ion interaction : 0.118252E+01 0.161989E-01 - structure factors : 0.864973E-01 0.118489E-02 - phase factors : 0.629425E-04 0.862226E-06 - masking and packing : 0.371630E+00 0.509082E-02 - queue fft : 0.345104E+01 0.472746E-01 - queue fft (serial) : 0.188136E+01 0.257721E-01 - queue fft (message passing): 0.130607E+01 0.178913E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:15 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506214 mode=bracket - new step= 0.01 predicted energy= -208.511618 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252775 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116170E+03 -0.62787E-06 0.54423E-04 - 20 -0.2085116183E+03 -0.17656E-07 0.33092E-07 - 30 -0.2085116183E+03 -0.11602E-08 0.11871E-08 - 40 -0.2085116183E+03 -0.67881E-09 0.15556E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116183E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850949E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595780087E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249279898E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022706277E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474010780E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438503465E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256724089E+01 ( -0.67848E-01/electron) - V_Coul (planewave) : 0.9191560173E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787109966E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824186E+00 - - orbital energies: - 0.7096677E+00 ( 19.311eV) - 0.6124200E+00 ( 16.665eV) - 0.5820575E+00 ( 15.839eV) - 0.5678620E+00 ( 15.452eV) - 0.5609656E+00 ( 15.265eV) - 0.5501203E+00 ( 14.970eV) - 0.5477460E+00 ( 14.905eV) - 0.5406548E+00 ( 14.712eV) - 0.5336446E+00 ( 14.521eV) - 0.5173627E+00 ( 14.078eV) - 0.5092403E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714717E+00 ( 12.829eV) - 0.4671077E+00 ( 12.711eV) - 0.4638283E+00 ( 12.622eV) - 0.4332383E+00 ( 11.789eV) - 0.4269542E+00 ( 11.618eV) - 0.4260163E+00 ( 11.593eV) - 0.4035974E+00 ( 10.983eV) - 0.3899356E+00 ( 10.611eV) - 0.3620576E+00 ( 9.852eV) - 0.3549782E+00 ( 9.660eV) - 0.3354443E+00 ( 9.128eV) - 0.3291337E+00 ( 8.956eV) - 0.3206764E+00 ( 8.726eV) - 0.3195624E+00 ( 8.696eV) - 0.3145442E+00 ( 8.559eV) - 0.3013438E+00 ( 8.200eV) - 0.2770192E+00 ( 7.538eV) - 0.2382024E+00 ( 6.482eV) - 0.2091425E+00 ( 5.691eV) - 0.2030801E+00 ( 5.526eV) - 0.1864487E+00 ( 5.074eV) - 0.1855282E+00 ( 5.049eV) - 0.1682589E+00 ( 4.579eV) - 0.1560741E+00 ( 4.247eV) - -0.5345350E-01 ( -1.455eV) - -0.8715324E-01 ( -2.372eV) - -0.1124333E+00 ( -3.059eV) - -0.1271754E+00 ( -3.461eV) - -0.1334984E+00 ( -3.633eV) - -0.1460684E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293586E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844569E+00 ( -7.741eV) - -0.3046305E+00 ( -8.289eV) - -0.3973836E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116183E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308155E+01 - main loop : 0.109355E+02 - epilogue : 0.355501E-01 - total : 0.140526E+02 - cputime/step: 0.151882E+00 ( 72 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.868351E-01 0.120604E-02 - dot products : 0.207095E+01 0.287631E-01 - geodesic : 0.202817E+01 0.281691E-01 - ffm_dgemm : 0.383155E+00 0.532160E-02 - fmf_dgemm : 0.148919E+01 0.206832E-01 - m_diagonalize : 0.381064E-01 0.529256E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254375E+00 0.353299E-02 - local pseudopotentials : 0.684977E-03 0.951356E-05 - non-local pseudopotentials : 0.256517E+01 0.356274E-01 - hartree potentials : 0.987720E-02 0.137183E-03 - ion-ion interaction : 0.118188E+01 0.164150E-01 - structure factors : 0.874672E-01 0.121482E-02 - phase factors : 0.669956E-04 0.930495E-06 - masking and packing : 0.346826E+00 0.481703E-02 - queue fft : 0.330578E+01 0.459136E-01 - queue fft (serial) : 0.182076E+01 0.252883E-01 - queue fft (message passing): 0.122322E+01 0.169891E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:29 2011 <<< - - -------- - Step 152 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93900330 5.54660110 3.02100319 - 2 Si 14.0000 4.34945647 6.43861724 6.57839672 - 3 Si 14.0000 1.94024377 10.00548033 3.37647870 - 4 Si 14.0000 3.34821600 1.97973802 6.22292121 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19233669 9.29794232 8.72099512 - 7 Mg 12.0000 4.09612309 2.68727602 0.87840479 - 8 O 8.0000 0.10994119 8.31724549 1.61037781 - 9 O 8.0000 5.17851858 3.66797285 7.98902210 - 10 O 8.0000 3.46266010 7.28723453 3.37331591 - 11 O 8.0000 1.82579967 4.69798381 6.22608400 - 12 O 8.0000 0.51453025 5.97690795 9.51312162 - 13 O 8.0000 4.77392952 6.00831039 0.08627829 - 14 O 8.0000 1.25964715 2.18912650 2.37360845 - 15 O 8.0000 4.02881263 9.79609184 7.22579146 - 16 O 8.0000 4.56725726 11.37900050 3.52401653 - 17 O 8.0000 0.72120251 0.60621785 6.07538338 - 18 O 8.0000 0.09123438 7.81684694 5.59451511 - 19 O 8.0000 5.19722539 4.16837140 4.00488480 - 20 H 1.0000 5.50709698 9.36841624 4.82674984 - 21 H 1.0000 -0.21863721 2.61680210 4.77265007 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:29 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252775 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116183E+03 -0.29780E-09 0.30339E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116183E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850990E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595780129E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249279907E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022706277E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474010786E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438503469E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256724607E+01 ( -0.67848E-01/electron) - V_Coul (planewave) : 0.9191560258E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787109978E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824166E+00 - - orbital energies: - 0.7096677E+00 ( 19.311eV) - 0.6124200E+00 ( 16.665eV) - 0.5820575E+00 ( 15.839eV) - 0.5678620E+00 ( 15.452eV) - 0.5609656E+00 ( 15.265eV) - 0.5501203E+00 ( 14.970eV) - 0.5477460E+00 ( 14.905eV) - 0.5406548E+00 ( 14.712eV) - 0.5336446E+00 ( 14.521eV) - 0.5173627E+00 ( 14.078eV) - 0.5092403E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714717E+00 ( 12.829eV) - 0.4671077E+00 ( 12.711eV) - 0.4638283E+00 ( 12.622eV) - 0.4332383E+00 ( 11.789eV) - 0.4269542E+00 ( 11.618eV) - 0.4260163E+00 ( 11.593eV) - 0.4035974E+00 ( 10.983eV) - 0.3899356E+00 ( 10.611eV) - 0.3620576E+00 ( 9.852eV) - 0.3549782E+00 ( 9.660eV) - 0.3354443E+00 ( 9.128eV) - 0.3291337E+00 ( 8.956eV) - 0.3206764E+00 ( 8.726eV) - 0.3195624E+00 ( 8.696eV) - 0.3145442E+00 ( 8.559eV) - 0.3013438E+00 ( 8.200eV) - 0.2770192E+00 ( 7.538eV) - 0.2382024E+00 ( 6.482eV) - 0.2091425E+00 ( 5.691eV) - 0.2030801E+00 ( 5.526eV) - 0.1864487E+00 ( 5.074eV) - 0.1855282E+00 ( 5.049eV) - 0.1682589E+00 ( 4.579eV) - 0.1560741E+00 ( 4.247eV) - -0.5345349E-01 ( -1.455eV) - -0.8715323E-01 ( -2.372eV) - -0.1124333E+00 ( -3.059eV) - -0.1271754E+00 ( -3.461eV) - -0.1334984E+00 ( -3.633eV) - -0.1460684E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293586E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844569E+00 ( -7.741eV) - -0.3046305E+00 ( -8.289eV) - -0.3973836E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116183E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00435 0.00203 ) - 2 Si ( 0.00051 0.00435 -0.00203 ) - 3 Si ( 0.00087 0.00099 0.00485 ) - 4 Si ( -0.00087 -0.00099 -0.00485 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00113 -0.00126 0.00034 ) - 7 Mg ( -0.00113 0.00126 -0.00034 ) - 8 O ( -0.01140 0.01333 -0.00576 ) - 9 O ( 0.01140 -0.01333 0.00576 ) - 10 O ( -0.00338 0.00527 0.00035 ) - 11 O ( 0.00338 -0.00527 -0.00035 ) - 12 O ( 0.00060 0.00909 0.00164 ) - 13 O ( -0.00060 -0.00909 -0.00164 ) - 14 O ( 0.00213 0.01564 -0.00722 ) - 15 O ( -0.00213 -0.01564 0.00722 ) - 16 O ( 0.00130 0.00138 0.00044 ) - 17 O ( -0.00130 -0.00138 -0.00044 ) - 18 O ( 0.00218 0.00210 -0.00177 ) - 19 O ( -0.00218 -0.00210 0.00177 ) - 20 H ( 0.00134 0.00474 -0.00005 ) - 21 H ( -0.00134 -0.00474 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414497E-01 - |F|/nion = 0.197380E-02 - max|Fatom|= 0.184615E-01 ( 0.949eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00057 0.00362 0.00491 ) - ( 0.00622 0.00074 -0.00145 ) - ( 0.00830 -0.00185 0.00601 ) - =================================================== - |S| = 0.13686E-01 - pressure = 0.206E-02 au - = 0.606E+00 Mbar - = 0.606E+02 GPa - = 0.598E+06 atm - - - dE/da = -0.00044 - dE/db = 0.00074 - dE/dc = 0.00507 - dE/dalpha = 0.02052 - dE/dbeta = -0.05604 - dE/dgamma = -0.03666 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221602E+00 - main loop : 0.555984E+01 - epilogue : 0.357239E-01 - total : 0.581717E+01 - cputime/step: 0.138996E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.345850E-01 0.864625E-02 - dot products : 0.318302E+00 0.795754E-01 - geodesic : 0.419590E-01 0.104898E-01 - ffm_dgemm : 0.135906E-01 0.339764E-02 - fmf_dgemm : 0.382550E-01 0.956374E-02 - m_diagonalize : 0.245690E-02 0.614226E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141709E-01 0.354272E-02 - local pseudopotentials : 0.479674E-02 0.119919E-02 - non-local pseudopotentials : 0.525151E+00 0.131288E+00 - hartree potentials : 0.589848E-03 0.147462E-03 - ion-ion interaction : 0.124158E+01 0.310395E+00 - structure factors : 0.317879E-01 0.794697E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.463879E-01 0.115970E-01 - queue fft : 0.184598E+00 0.461496E-01 - queue fft (serial) : 0.101505E+00 0.253762E-01 - queue fft (message passing): 0.677795E-01 0.169449E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 152 -208.51161834 -1.4D-06 0.17166 0.05027 0.00000 0.00001 8327.6 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992649773684 47.99999999999998 7.3502263155944547E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.814 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255456 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062144E+03 -0.51682E-06 0.52549E-04 - 20 -0.2085062154E+03 -0.15270E-07 0.25171E-07 - 30 -0.2085062155E+03 -0.10456E-08 0.10615E-08 - 40 -0.2085062155E+03 -0.78182E-09 0.41419E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062155E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433818332E+02 ( 0.50705E+00/electron) - hartree energy : 0.4596334489E+02 ( 0.95757E+00/electron) - exc-corr energy : -0.5249308524E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022595149E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473920389E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438605076E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248491449E+01 ( -0.67677E-01/electron) - V_Coul (planewave) : 0.9192668979E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787154628E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348745054E+00 - - orbital energies: - 0.7100249E+00 ( 19.321eV) - 0.6122358E+00 ( 16.660eV) - 0.5821569E+00 ( 15.841eV) - 0.5678162E+00 ( 15.451eV) - 0.5609665E+00 ( 15.265eV) - 0.5501508E+00 ( 14.970eV) - 0.5477312E+00 ( 14.905eV) - 0.5407423E+00 ( 14.714eV) - 0.5336595E+00 ( 14.522eV) - 0.5175105E+00 ( 14.082eV) - 0.5091967E+00 ( 13.856eV) - 0.4908087E+00 ( 13.356eV) - 0.4713491E+00 ( 12.826eV) - 0.4671860E+00 ( 12.713eV) - 0.4640374E+00 ( 12.627eV) - 0.4332283E+00 ( 11.789eV) - 0.4272351E+00 ( 11.626eV) - 0.4260137E+00 ( 11.593eV) - 0.4036970E+00 ( 10.985eV) - 0.3898957E+00 ( 10.610eV) - 0.3620453E+00 ( 9.852eV) - 0.3550239E+00 ( 9.661eV) - 0.3353395E+00 ( 9.125eV) - 0.3292000E+00 ( 8.958eV) - 0.3206866E+00 ( 8.726eV) - 0.3196634E+00 ( 8.699eV) - 0.3145565E+00 ( 8.560eV) - 0.3013062E+00 ( 8.199eV) - 0.2770366E+00 ( 7.539eV) - 0.2382574E+00 ( 6.483eV) - 0.2091559E+00 ( 5.691eV) - 0.2029670E+00 ( 5.523eV) - 0.1863882E+00 ( 5.072eV) - 0.1854057E+00 ( 5.045eV) - 0.1682441E+00 ( 4.578eV) - 0.1560750E+00 ( 4.247eV) - -0.5347861E-01 ( -1.455eV) - -0.8721325E-01 ( -2.373eV) - -0.1124340E+00 ( -3.060eV) - -0.1273046E+00 ( -3.464eV) - -0.1336183E+00 ( -3.636eV) - -0.1460735E+00 ( -3.975eV) - -0.1739641E+00 ( -4.734eV) - -0.2293702E+00 ( -6.242eV) - -0.2474939E+00 ( -6.735eV) - -0.2846777E+00 ( -7.747eV) - -0.3047857E+00 ( -8.294eV) - -0.3974882E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062155E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308408E+01 - main loop : 0.110355E+02 - epilogue : 0.390480E-01 - total : 0.141586E+02 - cputime/step: 0.151171E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.890753E-01 0.122021E-02 - dot products : 0.198583E+01 0.272031E-01 - geodesic : 0.196048E+01 0.268559E-01 - ffm_dgemm : 0.372200E+00 0.509863E-02 - fmf_dgemm : 0.154788E+01 0.212039E-01 - m_diagonalize : 0.367594E-01 0.503553E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258561E+00 0.354194E-02 - local pseudopotentials : 0.594139E-03 0.813889E-05 - non-local pseudopotentials : 0.263065E+01 0.360363E-01 - hartree potentials : 0.101213E-01 0.138649E-03 - ion-ion interaction : 0.118294E+01 0.162046E-01 - structure factors : 0.874288E-01 0.119765E-02 - phase factors : 0.641346E-04 0.878556E-06 - masking and packing : 0.368237E+00 0.504434E-02 - queue fft : 0.343586E+01 0.470665E-01 - queue fft (serial) : 0.187301E+01 0.256577E-01 - queue fft (message passing): 0.129487E+01 0.177379E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:49 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506215 mode=bracket - new step= 0.01 predicted energy= -208.511619 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252805 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094947E+03 -0.52765E-06 0.50815E-04 - 20 -0.2085094957E+03 -0.13348E-07 0.28490E-07 - 30 -0.2085094957E+03 -0.82004E-09 0.11484E-08 - 40 -0.2085094957E+03 -0.62258E-09 0.32972E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094957E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433871659E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595584570E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231133E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705047E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473943994E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438444488E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252476121E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191169140E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787044935E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348735319E+00 - - orbital energies: - 0.7096787E+00 ( 19.311eV) - 0.6123888E+00 ( 16.664eV) - 0.5820720E+00 ( 15.839eV) - 0.5678778E+00 ( 15.453eV) - 0.5609428E+00 ( 15.264eV) - 0.5500695E+00 ( 14.968eV) - 0.5477592E+00 ( 14.905eV) - 0.5407031E+00 ( 14.713eV) - 0.5335999E+00 ( 14.520eV) - 0.5173527E+00 ( 14.078eV) - 0.5092307E+00 ( 13.857eV) - 0.4907995E+00 ( 13.355eV) - 0.4715201E+00 ( 12.831eV) - 0.4671455E+00 ( 12.712eV) - 0.4639193E+00 ( 12.624eV) - 0.4332524E+00 ( 11.789eV) - 0.4270015E+00 ( 11.619eV) - 0.4260469E+00 ( 11.593eV) - 0.4035966E+00 ( 10.983eV) - 0.3899649E+00 ( 10.612eV) - 0.3620450E+00 ( 9.852eV) - 0.3549981E+00 ( 9.660eV) - 0.3354105E+00 ( 9.127eV) - 0.3291438E+00 ( 8.957eV) - 0.3206277E+00 ( 8.725eV) - 0.3196554E+00 ( 8.698eV) - 0.3145536E+00 ( 8.560eV) - 0.3013393E+00 ( 8.200eV) - 0.2770236E+00 ( 7.538eV) - 0.2382296E+00 ( 6.483eV) - 0.2091435E+00 ( 5.691eV) - 0.2031242E+00 ( 5.527eV) - 0.1864436E+00 ( 5.073eV) - 0.1855189E+00 ( 5.048eV) - 0.1683277E+00 ( 4.580eV) - 0.1560566E+00 ( 4.247eV) - -0.5347858E-01 ( -1.455eV) - -0.8715713E-01 ( -2.372eV) - -0.1124627E+00 ( -3.060eV) - -0.1272067E+00 ( -3.461eV) - -0.1335147E+00 ( -3.633eV) - -0.1460944E+00 ( -3.975eV) - -0.1739384E+00 ( -4.733eV) - -0.2293677E+00 ( -6.241eV) - -0.2474691E+00 ( -6.734eV) - -0.2844628E+00 ( -7.741eV) - -0.3046583E+00 ( -8.290eV) - -0.3973942E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094957E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307774E+01 - main loop : 0.109214E+02 - epilogue : 0.391068E-01 - total : 0.140383E+02 - cputime/step: 0.151687E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.870457E-01 0.120897E-02 - dot products : 0.203708E+01 0.282927E-01 - geodesic : 0.199717E+01 0.277385E-01 - ffm_dgemm : 0.372595E+00 0.517492E-02 - fmf_dgemm : 0.148793E+01 0.206658E-01 - m_diagonalize : 0.366440E-01 0.508944E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254771E+00 0.353849E-02 - local pseudopotentials : 0.571966E-03 0.794397E-05 - non-local pseudopotentials : 0.259304E+01 0.360145E-01 - hartree potentials : 0.101397E-01 0.140829E-03 - ion-ion interaction : 0.118235E+01 0.164215E-01 - structure factors : 0.873368E-01 0.121301E-02 - phase factors : 0.617504E-04 0.857645E-06 - masking and packing : 0.347845E+00 0.483118E-02 - queue fft : 0.333077E+01 0.462607E-01 - queue fft (serial) : 0.182116E+01 0.252939E-01 - queue fft (message passing): 0.125037E+01 0.173662E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252782 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116186E+03 -0.39638E-07 0.19497E-05 - 20 -0.2085116187E+03 -0.11590E-08 0.54190E-08 - 30 -0.2085116187E+03 -0.87124E-09 0.41766E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116187E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850996E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595783447E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249280491E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705969E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011116E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438504250E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256737932E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191566894E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787110765E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824531E+00 - - orbital energies: - 0.7096686E+00 ( 19.311eV) - 0.6124201E+00 ( 16.665eV) - 0.5820578E+00 ( 15.839eV) - 0.5678622E+00 ( 15.452eV) - 0.5609659E+00 ( 15.265eV) - 0.5501206E+00 ( 14.970eV) - 0.5477458E+00 ( 14.905eV) - 0.5406548E+00 ( 14.712eV) - 0.5336448E+00 ( 14.521eV) - 0.5173631E+00 ( 14.078eV) - 0.5092402E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714713E+00 ( 12.829eV) - 0.4671078E+00 ( 12.711eV) - 0.4638284E+00 ( 12.622eV) - 0.4332385E+00 ( 11.789eV) - 0.4269549E+00 ( 11.618eV) - 0.4260161E+00 ( 11.593eV) - 0.4035976E+00 ( 10.983eV) - 0.3899355E+00 ( 10.611eV) - 0.3620578E+00 ( 9.852eV) - 0.3549782E+00 ( 9.660eV) - 0.3354440E+00 ( 9.128eV) - 0.3291339E+00 ( 8.956eV) - 0.3206768E+00 ( 8.726eV) - 0.3195624E+00 ( 8.696eV) - 0.3145441E+00 ( 8.559eV) - 0.3013433E+00 ( 8.200eV) - 0.2770194E+00 ( 7.538eV) - 0.2382025E+00 ( 6.482eV) - 0.2091423E+00 ( 5.691eV) - 0.2030798E+00 ( 5.526eV) - 0.1864486E+00 ( 5.074eV) - 0.1855280E+00 ( 5.049eV) - 0.1682587E+00 ( 4.579eV) - 0.1560734E+00 ( 4.247eV) - -0.5345386E-01 ( -1.455eV) - -0.8715316E-01 ( -2.372eV) - -0.1124329E+00 ( -3.059eV) - -0.1271757E+00 ( -3.461eV) - -0.1334984E+00 ( -3.633eV) - -0.1460683E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293584E+00 ( -6.241eV) - -0.2474436E+00 ( -6.733eV) - -0.2844572E+00 ( -7.741eV) - -0.3046313E+00 ( -8.290eV) - -0.3973838E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116187E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307960E+01 - main loop : 0.743715E+01 - epilogue : 0.350380E-01 - total : 0.105518E+02 - cputime/step: 0.151779E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.593112E-01 0.121043E-02 - dot products : 0.136948E+01 0.279485E-01 - geodesic : 0.122812E+01 0.250637E-01 - ffm_dgemm : 0.250534E+00 0.511293E-02 - fmf_dgemm : 0.976788E+00 0.199345E-01 - m_diagonalize : 0.246580E-01 0.503224E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173116E+00 0.353298E-02 - local pseudopotentials : 0.591040E-03 0.120620E-04 - non-local pseudopotentials : 0.180457E+01 0.368280E-01 - hartree potentials : 0.688171E-02 0.140443E-03 - ion-ion interaction : 0.886782E+00 0.180976E-01 - structure factors : 0.642979E-01 0.131220E-02 - phase factors : 0.562668E-04 0.114830E-05 - masking and packing : 0.237069E+00 0.483814E-02 - queue fft : 0.223719E+01 0.456570E-01 - queue fft (serial) : 0.123333E+01 0.251700E-01 - queue fft (message passing): 0.825172E+00 0.168403E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:14 2011 <<< -warning: line search wanted E= -208.511619 found E= -208.509496 Backtracked to alpha= 0.00 - - -------- - Step 153 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93899846 5.54659716 3.02100148 - 2 Si 14.0000 4.34945354 6.43860782 6.57839673 - 3 Si 14.0000 1.94024108 10.00547498 3.37648403 - 4 Si 14.0000 3.34821093 1.97973000 6.22291419 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19232935 9.29793913 8.72099692 - 7 Mg 12.0000 4.09612266 2.68726585 0.87840129 - 8 O 8.0000 0.10993918 8.31724625 1.61038044 - 9 O 8.0000 5.17851283 3.66795874 7.98901777 - 10 O 8.0000 3.46265532 7.28722604 3.37331545 - 11 O 8.0000 1.82579669 4.69797894 6.22608277 - 12 O 8.0000 0.51452099 5.97690659 9.51312028 - 13 O 8.0000 4.77393102 6.00829839 0.08627793 - 14 O 8.0000 1.25964335 2.18912512 2.37360900 - 15 O 8.0000 4.02880866 9.79607986 7.22578921 - 16 O 8.0000 4.56725400 11.37898957 3.52401583 - 17 O 8.0000 0.72119800 0.60621541 6.07538239 - 18 O 8.0000 0.09122814 7.81684777 5.59451090 - 19 O 8.0000 5.19722387 4.16835721 4.00488731 - 20 H 1.0000 5.50709448 9.36840416 4.82674980 - 21 H 1.0000 -0.21864247 2.61680082 4.77264842 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:14 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252782 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116187E+03 -0.37348E-09 0.37085E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116187E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850968E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595783415E+02 ( 0.95745E+00/electron) - exc-corr energy : -0.5249280480E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705969E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011099E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438504241E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256736924E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191566829E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787110750E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824531E+00 - - orbital energies: - 0.7096686E+00 ( 19.311eV) - 0.6124201E+00 ( 16.665eV) - 0.5820578E+00 ( 15.839eV) - 0.5678622E+00 ( 15.452eV) - 0.5609659E+00 ( 15.265eV) - 0.5501206E+00 ( 14.970eV) - 0.5477458E+00 ( 14.905eV) - 0.5406548E+00 ( 14.712eV) - 0.5336448E+00 ( 14.521eV) - 0.5173631E+00 ( 14.078eV) - 0.5092402E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714712E+00 ( 12.829eV) - 0.4671078E+00 ( 12.711eV) - 0.4638284E+00 ( 12.622eV) - 0.4332385E+00 ( 11.789eV) - 0.4269549E+00 ( 11.618eV) - 0.4260161E+00 ( 11.593eV) - 0.4035976E+00 ( 10.983eV) - 0.3899355E+00 ( 10.611eV) - 0.3620578E+00 ( 9.852eV) - 0.3549782E+00 ( 9.660eV) - 0.3354440E+00 ( 9.128eV) - 0.3291339E+00 ( 8.956eV) - 0.3206768E+00 ( 8.726eV) - 0.3195624E+00 ( 8.696eV) - 0.3145441E+00 ( 8.559eV) - 0.3013433E+00 ( 8.200eV) - 0.2770194E+00 ( 7.538eV) - 0.2382025E+00 ( 6.482eV) - 0.2091423E+00 ( 5.691eV) - 0.2030798E+00 ( 5.526eV) - 0.1864486E+00 ( 5.074eV) - 0.1855280E+00 ( 5.049eV) - 0.1682587E+00 ( 4.579eV) - 0.1560734E+00 ( 4.247eV) - -0.5345387E-01 ( -1.455eV) - -0.8715316E-01 ( -2.372eV) - -0.1124329E+00 ( -3.059eV) - -0.1271757E+00 ( -3.461eV) - -0.1334984E+00 ( -3.633eV) - -0.1460683E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293584E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844572E+00 ( -7.741eV) - -0.3046313E+00 ( -8.290eV) - -0.3973839E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116187E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00435 0.00203 ) - 2 Si ( 0.00051 0.00435 -0.00203 ) - 3 Si ( 0.00087 0.00098 0.00485 ) - 4 Si ( -0.00087 -0.00098 -0.00485 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00113 -0.00125 0.00034 ) - 7 Mg ( -0.00113 0.00125 -0.00034 ) - 8 O ( -0.01140 0.01333 -0.00576 ) - 9 O ( 0.01140 -0.01333 0.00576 ) - 10 O ( -0.00338 0.00526 0.00035 ) - 11 O ( 0.00338 -0.00526 -0.00035 ) - 12 O ( 0.00060 0.00909 0.00164 ) - 13 O ( -0.00060 -0.00909 -0.00164 ) - 14 O ( 0.00213 0.01564 -0.00722 ) - 15 O ( -0.00213 -0.01564 0.00722 ) - 16 O ( 0.00130 0.00138 0.00044 ) - 17 O ( -0.00130 -0.00138 -0.00044 ) - 18 O ( 0.00218 0.00210 -0.00177 ) - 19 O ( -0.00218 -0.00210 0.00177 ) - 20 H ( 0.00134 0.00474 -0.00005 ) - 21 H ( -0.00134 -0.00474 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414509E-01 - |F|/nion = 0.197385E-02 - max|Fatom|= 0.184635E-01 ( 0.949eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00057 0.00361 0.00492 ) - ( 0.00621 0.00074 -0.00145 ) - ( 0.00830 -0.00185 0.00601 ) - =================================================== - |S| = 0.13682E-01 - pressure = 0.206E-02 au - = 0.606E+00 Mbar - = 0.606E+02 GPa - = 0.598E+06 atm - - - dE/da = -0.00044 - dE/db = 0.00074 - dE/dc = 0.00507 - dE/dalpha = 0.02052 - dE/dbeta = -0.05605 - dE/dgamma = -0.03661 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220979E+00 - main loop : 0.554662E+01 - epilogue : 0.388429E-01 - total : 0.580644E+01 - cputime/step: 0.138665E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344045E-01 0.860113E-02 - dot products : 0.318354E+00 0.795884E-01 - geodesic : 0.411251E-01 0.102813E-01 - ffm_dgemm : 0.141668E-01 0.354171E-02 - fmf_dgemm : 0.377698E-01 0.944245E-02 - m_diagonalize : 0.230885E-02 0.577211E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141199E-01 0.352997E-02 - local pseudopotentials : 0.496101E-02 0.124025E-02 - non-local pseudopotentials : 0.522953E+00 0.130738E+00 - hartree potentials : 0.585318E-03 0.146329E-03 - ion-ion interaction : 0.124093E+01 0.310232E+00 - structure factors : 0.315995E-01 0.789988E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.464482E-01 0.116121E-01 - queue fft : 0.181846E+00 0.454614E-01 - queue fft (serial) : 0.100111E+00 0.250278E-01 - queue fft (message passing): 0.671980E-01 0.167995E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 153 -208.51161868 -3.4D-07 0.17166 0.05028 0.00000 0.00000 8372.2 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992649916641 47.99999999999999 7.3500833593698189E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.815 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255461 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062146E+03 -0.51540E-06 0.52505E-04 - 20 -0.2085062157E+03 -0.14776E-07 0.25002E-07 - 30 -0.2085062157E+03 -0.10319E-08 0.10496E-08 - 40 -0.2085062157E+03 -0.77144E-09 0.41475E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062157E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433818612E+02 ( 0.50705E+00/electron) - hartree energy : 0.4596335316E+02 ( 0.95757E+00/electron) - exc-corr energy : -0.5249308787E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022595106E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473920508E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438605279E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248493249E+01 ( -0.67677E-01/electron) - V_Coul (planewave) : 0.9192670632E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787154982E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348744998E+00 - - orbital energies: - 0.7100256E+00 ( 19.321eV) - 0.6122358E+00 ( 16.660eV) - 0.5821570E+00 ( 15.841eV) - 0.5678161E+00 ( 15.451eV) - 0.5609665E+00 ( 15.265eV) - 0.5501509E+00 ( 14.970eV) - 0.5477309E+00 ( 14.905eV) - 0.5407422E+00 ( 14.714eV) - 0.5336599E+00 ( 14.522eV) - 0.5175108E+00 ( 14.082eV) - 0.5091969E+00 ( 13.856eV) - 0.4908089E+00 ( 13.356eV) - 0.4713487E+00 ( 12.826eV) - 0.4671862E+00 ( 12.713eV) - 0.4640374E+00 ( 12.627eV) - 0.4332283E+00 ( 11.789eV) - 0.4272356E+00 ( 11.626eV) - 0.4260137E+00 ( 11.593eV) - 0.4036973E+00 ( 10.985eV) - 0.3898956E+00 ( 10.610eV) - 0.3620455E+00 ( 9.852eV) - 0.3550238E+00 ( 9.661eV) - 0.3353394E+00 ( 9.125eV) - 0.3292002E+00 ( 8.958eV) - 0.3206869E+00 ( 8.726eV) - 0.3196632E+00 ( 8.699eV) - 0.3145566E+00 ( 8.560eV) - 0.3013060E+00 ( 8.199eV) - 0.2770369E+00 ( 7.539eV) - 0.2382574E+00 ( 6.483eV) - 0.2091556E+00 ( 5.691eV) - 0.2029667E+00 ( 5.523eV) - 0.1863881E+00 ( 5.072eV) - 0.1854055E+00 ( 5.045eV) - 0.1682441E+00 ( 4.578eV) - 0.1560749E+00 ( 4.247eV) - -0.5347847E-01 ( -1.455eV) - -0.8721331E-01 ( -2.373eV) - -0.1124339E+00 ( -3.060eV) - -0.1273046E+00 ( -3.464eV) - -0.1336184E+00 ( -3.636eV) - -0.1460735E+00 ( -3.975eV) - -0.1739639E+00 ( -4.734eV) - -0.2293702E+00 ( -6.242eV) - -0.2474939E+00 ( -6.735eV) - -0.2846780E+00 ( -7.747eV) - -0.3047856E+00 ( -8.294eV) - -0.3974883E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062157E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309697E+01 - main loop : 0.109360E+02 - epilogue : 0.396779E-01 - total : 0.140726E+02 - cputime/step: 0.151888E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.881917E-01 0.122489E-02 - dot products : 0.195798E+01 0.271942E-01 - geodesic : 0.193387E+01 0.268593E-01 - ffm_dgemm : 0.373991E+00 0.519432E-02 - fmf_dgemm : 0.154544E+01 0.214644E-01 - m_diagonalize : 0.368919E-01 0.512388E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.256909E+00 0.356818E-02 - local pseudopotentials : 0.539064E-03 0.748701E-05 - non-local pseudopotentials : 0.259393E+01 0.360267E-01 - hartree potentials : 0.997090E-02 0.138485E-03 - ion-ion interaction : 0.118267E+01 0.164259E-01 - structure factors : 0.866966E-01 0.120412E-02 - phase factors : 0.638962E-04 0.887447E-06 - masking and packing : 0.372655E+00 0.517576E-02 - queue fft : 0.340901E+01 0.473474E-01 - queue fft (serial) : 0.185590E+01 0.257764E-01 - queue fft (message passing): 0.129324E+01 0.179616E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:34 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506216 mode=bracket - new step= 0.01 predicted energy= -208.511619 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.771 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252812 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094950E+03 -0.52752E-06 0.50772E-04 - 20 -0.2085094961E+03 -0.13369E-07 0.28475E-07 - 30 -0.2085094961E+03 -0.95507E-09 0.11451E-08 - 40 -0.2085094961E+03 -0.62857E-09 0.32715E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094961E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433871453E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595587588E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231538E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022704743E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944198E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438445198E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252482302E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191175177E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787045492E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348735687E+00 - - orbital energies: - 0.7096795E+00 ( 19.312eV) - 0.6123887E+00 ( 16.664eV) - 0.5820722E+00 ( 15.839eV) - 0.5678777E+00 ( 15.453eV) - 0.5609430E+00 ( 15.264eV) - 0.5500698E+00 ( 14.968eV) - 0.5477589E+00 ( 14.905eV) - 0.5407030E+00 ( 14.713eV) - 0.5336002E+00 ( 14.520eV) - 0.5173529E+00 ( 14.078eV) - 0.5092307E+00 ( 13.857eV) - 0.4907995E+00 ( 13.355eV) - 0.4715195E+00 ( 12.831eV) - 0.4671457E+00 ( 12.712eV) - 0.4639195E+00 ( 12.624eV) - 0.4332525E+00 ( 11.789eV) - 0.4270020E+00 ( 11.619eV) - 0.4260468E+00 ( 11.593eV) - 0.4035969E+00 ( 10.983eV) - 0.3899647E+00 ( 10.612eV) - 0.3620451E+00 ( 9.852eV) - 0.3549981E+00 ( 9.660eV) - 0.3354102E+00 ( 9.127eV) - 0.3291439E+00 ( 8.957eV) - 0.3206280E+00 ( 8.725eV) - 0.3196553E+00 ( 8.698eV) - 0.3145535E+00 ( 8.560eV) - 0.3013390E+00 ( 8.200eV) - 0.2770238E+00 ( 7.538eV) - 0.2382296E+00 ( 6.483eV) - 0.2091433E+00 ( 5.691eV) - 0.2031237E+00 ( 5.527eV) - 0.1864435E+00 ( 5.073eV) - 0.1855186E+00 ( 5.048eV) - 0.1683276E+00 ( 4.580eV) - 0.1560563E+00 ( 4.247eV) - -0.5347857E-01 ( -1.455eV) - -0.8715730E-01 ( -2.372eV) - -0.1124625E+00 ( -3.060eV) - -0.1272070E+00 ( -3.462eV) - -0.1335149E+00 ( -3.633eV) - -0.1460943E+00 ( -3.975eV) - -0.1739384E+00 ( -4.733eV) - -0.2293676E+00 ( -6.241eV) - -0.2474691E+00 ( -6.734eV) - -0.2844632E+00 ( -7.741eV) - -0.3046586E+00 ( -8.290eV) - -0.3973944E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094961E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309227E+01 - main loop : 0.110143E+02 - epilogue : 0.357730E-01 - total : 0.141424E+02 - cputime/step: 0.150881E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.894451E-01 0.122528E-02 - dot products : 0.201802E+01 0.276442E-01 - geodesic : 0.203881E+01 0.279289E-01 - ffm_dgemm : 0.378826E+00 0.518940E-02 - fmf_dgemm : 0.151365E+01 0.207350E-01 - m_diagonalize : 0.371747E-01 0.509242E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258494E+00 0.354102E-02 - local pseudopotentials : 0.600100E-03 0.822054E-05 - non-local pseudopotentials : 0.253743E+01 0.347593E-01 - hartree potentials : 0.100150E-01 0.137192E-03 - ion-ion interaction : 0.118343E+01 0.162114E-01 - structure factors : 0.865564E-01 0.118570E-02 - phase factors : 0.560284E-04 0.767512E-06 - masking and packing : 0.366095E+00 0.501499E-02 - queue fft : 0.341755E+01 0.468157E-01 - queue fft (serial) : 0.185986E+01 0.254776E-01 - queue fft (message passing): 0.129885E+01 0.177925E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252790 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116189E+03 -0.39614E-07 0.19496E-05 - 20 -0.2085116190E+03 -0.12846E-08 0.54449E-08 - 30 -0.2085116190E+03 -0.85772E-09 0.43149E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116190E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850795E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595786498E+02 ( 0.95746E+00/electron) - exc-corr energy : -0.5249280899E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705663E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011322E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438504968E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256744175E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191572996E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787111325E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824898E+00 - - orbital energies: - 0.7096694E+00 ( 19.311eV) - 0.6124199E+00 ( 16.665eV) - 0.5820580E+00 ( 15.839eV) - 0.5678621E+00 ( 15.452eV) - 0.5609661E+00 ( 15.265eV) - 0.5501209E+00 ( 14.970eV) - 0.5477455E+00 ( 14.905eV) - 0.5406547E+00 ( 14.712eV) - 0.5336451E+00 ( 14.521eV) - 0.5173633E+00 ( 14.078eV) - 0.5092402E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714707E+00 ( 12.829eV) - 0.4671080E+00 ( 12.711eV) - 0.4638286E+00 ( 12.622eV) - 0.4332386E+00 ( 11.789eV) - 0.4269553E+00 ( 11.618eV) - 0.4260160E+00 ( 11.593eV) - 0.4035978E+00 ( 10.983eV) - 0.3899354E+00 ( 10.611eV) - 0.3620579E+00 ( 9.852eV) - 0.3549783E+00 ( 9.660eV) - 0.3354437E+00 ( 9.128eV) - 0.3291340E+00 ( 8.956eV) - 0.3206771E+00 ( 8.726eV) - 0.3195623E+00 ( 8.696eV) - 0.3145440E+00 ( 8.559eV) - 0.3013430E+00 ( 8.200eV) - 0.2770195E+00 ( 7.538eV) - 0.2382025E+00 ( 6.482eV) - 0.2091421E+00 ( 5.691eV) - 0.2030793E+00 ( 5.526eV) - 0.1864485E+00 ( 5.074eV) - 0.1855276E+00 ( 5.049eV) - 0.1682586E+00 ( 4.579eV) - 0.1560731E+00 ( 4.247eV) - -0.5345385E-01 ( -1.455eV) - -0.8715333E-01 ( -2.372eV) - -0.1124327E+00 ( -3.059eV) - -0.1271760E+00 ( -3.461eV) - -0.1334985E+00 ( -3.633eV) - -0.1460682E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293583E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844576E+00 ( -7.741eV) - -0.3046317E+00 ( -8.290eV) - -0.3973840E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116190E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307436E+01 - main loop : 0.747740E+01 - epilogue : 0.372300E-01 - total : 0.105890E+02 - cputime/step: 0.152600E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.615497E-01 0.125612E-02 - dot products : 0.133727E+01 0.272912E-01 - geodesic : 0.134727E+01 0.274954E-01 - ffm_dgemm : 0.261038E+00 0.532731E-02 - fmf_dgemm : 0.101211E+01 0.206553E-01 - m_diagonalize : 0.255160E-01 0.520735E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173494E+00 0.354069E-02 - local pseudopotentials : 0.546932E-03 0.111619E-04 - non-local pseudopotentials : 0.165176E+01 0.337094E-01 - hartree potentials : 0.646400E-02 0.131918E-03 - ion-ion interaction : 0.886630E+00 0.180945E-01 - structure factors : 0.604703E-01 0.123409E-02 - phase factors : 0.579357E-04 0.118236E-05 - masking and packing : 0.262801E+00 0.536328E-02 - queue fft : 0.232382E+01 0.474248E-01 - queue fft (serial) : 0.125974E+01 0.257090E-01 - queue fft (message passing): 0.889205E+00 0.181470E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:58 2011 <<< -warning: line search wanted E= -208.511619 found E= -208.509496 Backtracked to alpha= 0.00 - - -------- - Step 154 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93899364 5.54659323 3.02099978 - 2 Si 14.0000 4.34945061 6.43859842 6.57839674 - 3 Si 14.0000 1.94023839 10.00546965 3.37648935 - 4 Si 14.0000 3.34820586 1.97972200 6.22290717 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19232201 9.29793595 8.72099872 - 7 Mg 12.0000 4.09612224 2.68725570 0.87839780 - 8 O 8.0000 0.10993717 8.31724701 1.61038308 - 9 O 8.0000 5.17850708 3.66794464 7.98901344 - 10 O 8.0000 3.46265054 7.28721756 3.37331499 - 11 O 8.0000 1.82579370 4.69797409 6.22608153 - 12 O 8.0000 0.51451172 5.97690524 9.51311895 - 13 O 8.0000 4.77393252 6.00828641 0.08627757 - 14 O 8.0000 1.25963955 2.18912374 2.37360955 - 15 O 8.0000 4.02880470 9.79606791 7.22578697 - 16 O 8.0000 4.56725075 11.37897868 3.52401512 - 17 O 8.0000 0.72119349 0.60621297 6.07538140 - 18 O 8.0000 0.09122190 7.81684860 5.59450669 - 19 O 8.0000 5.19722234 4.16834305 4.00488983 - 20 H 1.0000 5.50709197 9.36839210 4.82674975 - 21 H 1.0000 -0.21864773 2.61679955 4.77264677 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252790 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116190E+03 -0.37579E-09 0.37736E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116190E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850764E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595786463E+02 ( 0.95746E+00/electron) - exc-corr energy : -0.5249280887E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705663E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011304E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438504958E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256743126E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191572927E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787111310E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824899E+00 - - orbital energies: - 0.7096694E+00 ( 19.311eV) - 0.6124199E+00 ( 16.665eV) - 0.5820580E+00 ( 15.839eV) - 0.5678621E+00 ( 15.452eV) - 0.5609661E+00 ( 15.265eV) - 0.5501209E+00 ( 14.970eV) - 0.5477455E+00 ( 14.905eV) - 0.5406547E+00 ( 14.712eV) - 0.5336451E+00 ( 14.521eV) - 0.5173633E+00 ( 14.078eV) - 0.5092402E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714707E+00 ( 12.829eV) - 0.4671080E+00 ( 12.711eV) - 0.4638286E+00 ( 12.622eV) - 0.4332386E+00 ( 11.789eV) - 0.4269553E+00 ( 11.618eV) - 0.4260160E+00 ( 11.593eV) - 0.4035978E+00 ( 10.983eV) - 0.3899354E+00 ( 10.611eV) - 0.3620579E+00 ( 9.852eV) - 0.3549783E+00 ( 9.660eV) - 0.3354437E+00 ( 9.128eV) - 0.3291340E+00 ( 8.956eV) - 0.3206771E+00 ( 8.726eV) - 0.3195623E+00 ( 8.696eV) - 0.3145440E+00 ( 8.559eV) - 0.3013430E+00 ( 8.200eV) - 0.2770195E+00 ( 7.538eV) - 0.2382026E+00 ( 6.482eV) - 0.2091421E+00 ( 5.691eV) - 0.2030793E+00 ( 5.526eV) - 0.1864485E+00 ( 5.074eV) - 0.1855276E+00 ( 5.049eV) - 0.1682586E+00 ( 4.579eV) - 0.1560731E+00 ( 4.247eV) - -0.5345386E-01 ( -1.455eV) - -0.8715333E-01 ( -2.372eV) - -0.1124327E+00 ( -3.059eV) - -0.1271760E+00 ( -3.461eV) - -0.1334986E+00 ( -3.633eV) - -0.1460682E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293583E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844576E+00 ( -7.741eV) - -0.3046317E+00 ( -8.290eV) - -0.3973840E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116190E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00051 -0.00435 0.00203 ) - 2 Si ( 0.00051 0.00435 -0.00203 ) - 3 Si ( 0.00087 0.00098 0.00485 ) - 4 Si ( -0.00087 -0.00098 -0.00485 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00113 -0.00125 0.00034 ) - 7 Mg ( -0.00113 0.00125 -0.00034 ) - 8 O ( -0.01140 0.01333 -0.00576 ) - 9 O ( 0.01140 -0.01333 0.00576 ) - 10 O ( -0.00338 0.00526 0.00035 ) - 11 O ( 0.00338 -0.00526 -0.00035 ) - 12 O ( 0.00060 0.00909 0.00164 ) - 13 O ( -0.00060 -0.00909 -0.00164 ) - 14 O ( 0.00213 0.01564 -0.00722 ) - 15 O ( -0.00213 -0.01564 0.00722 ) - 16 O ( 0.00130 0.00138 0.00044 ) - 17 O ( -0.00130 -0.00138 -0.00044 ) - 18 O ( 0.00218 0.00210 -0.00177 ) - 19 O ( -0.00218 -0.00210 0.00177 ) - 20 H ( 0.00134 0.00474 -0.00005 ) - 21 H ( -0.00134 -0.00474 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414492E-01 - |F|/nion = 0.197377E-02 - max|Fatom|= 0.184627E-01 ( 0.949eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00057 0.00361 0.00491 ) - ( 0.00621 0.00074 -0.00145 ) - ( 0.00830 -0.00185 0.00601 ) - =================================================== - |S| = 0.13677E-01 - pressure = 0.206E-02 au - = 0.606E+00 Mbar - = 0.606E+02 GPa - = 0.598E+06 atm - - - dE/da = -0.00044 - dE/db = 0.00074 - dE/dc = 0.00507 - dE/dalpha = 0.02052 - dE/dbeta = -0.05604 - dE/dgamma = -0.03658 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221047E+00 - main loop : 0.553340E+01 - epilogue : 0.356700E-01 - total : 0.579011E+01 - cputime/step: 0.138335E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.325897E-01 0.814742E-02 - dot products : 0.328901E+00 0.822252E-01 - geodesic : 0.417495E-01 0.104374E-01 - ffm_dgemm : 0.133920E-01 0.334799E-02 - fmf_dgemm : 0.382397E-01 0.955993E-02 - m_diagonalize : 0.223589E-02 0.558972E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141139E-01 0.352848E-02 - local pseudopotentials : 0.470257E-02 0.117564E-02 - non-local pseudopotentials : 0.532860E+00 0.133215E+00 - hartree potentials : 0.575066E-03 0.143766E-03 - ion-ion interaction : 0.124140E+01 0.310350E+00 - structure factors : 0.322881E-01 0.807202E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.439663E-01 0.109916E-01 - queue fft : 0.181269E+00 0.453172E-01 - queue fft (serial) : 0.100528E+00 0.251320E-01 - queue fft (message passing): 0.661335E-01 0.165334E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 154 -208.51161902 -3.4D-07 0.17167 0.05027 0.00000 0.00000 8416.8 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992650006488 47.99999999999999 7.3499935119514248E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.815 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255471 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062149E+03 -0.51507E-06 0.52425E-04 - 20 -0.2085062160E+03 -0.14766E-07 0.24985E-07 - 30 -0.2085062160E+03 -0.10239E-08 0.10506E-08 - 40 -0.2085062160E+03 -0.76933E-09 0.42021E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062160E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433819234E+02 ( 0.50705E+00/electron) - hartree energy : 0.4596338483E+02 ( 0.95757E+00/electron) - exc-corr energy : -0.5249309040E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022594865E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473920651E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438605902E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248498816E+01 ( -0.67677E-01/electron) - V_Coul (planewave) : 0.9192676967E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787155336E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348744735E+00 - - orbital energies: - 0.7100263E+00 ( 19.321eV) - 0.6122360E+00 ( 16.660eV) - 0.5821573E+00 ( 15.841eV) - 0.5678163E+00 ( 15.451eV) - 0.5609667E+00 ( 15.265eV) - 0.5501511E+00 ( 14.970eV) - 0.5477308E+00 ( 14.905eV) - 0.5407422E+00 ( 14.714eV) - 0.5336604E+00 ( 14.522eV) - 0.5175110E+00 ( 14.082eV) - 0.5091970E+00 ( 13.856eV) - 0.4908089E+00 ( 13.356eV) - 0.4713485E+00 ( 12.826eV) - 0.4671865E+00 ( 12.713eV) - 0.4640376E+00 ( 12.627eV) - 0.4332284E+00 ( 11.789eV) - 0.4272360E+00 ( 11.626eV) - 0.4260138E+00 ( 11.593eV) - 0.4036975E+00 ( 10.985eV) - 0.3898953E+00 ( 10.610eV) - 0.3620456E+00 ( 9.852eV) - 0.3550238E+00 ( 9.661eV) - 0.3353393E+00 ( 9.125eV) - 0.3292002E+00 ( 8.958eV) - 0.3206872E+00 ( 8.726eV) - 0.3196632E+00 ( 8.699eV) - 0.3145565E+00 ( 8.560eV) - 0.3013059E+00 ( 8.199eV) - 0.2770372E+00 ( 7.539eV) - 0.2382574E+00 ( 6.483eV) - 0.2091555E+00 ( 5.691eV) - 0.2029664E+00 ( 5.523eV) - 0.1863882E+00 ( 5.072eV) - 0.1854054E+00 ( 5.045eV) - 0.1682441E+00 ( 4.578eV) - 0.1560747E+00 ( 4.247eV) - -0.5347835E-01 ( -1.455eV) - -0.8721347E-01 ( -2.373eV) - -0.1124336E+00 ( -3.059eV) - -0.1273047E+00 ( -3.464eV) - -0.1336183E+00 ( -3.636eV) - -0.1460735E+00 ( -3.975eV) - -0.1739638E+00 ( -4.734eV) - -0.2293701E+00 ( -6.242eV) - -0.2474937E+00 ( -6.735eV) - -0.2846782E+00 ( -7.747eV) - -0.3047859E+00 ( -8.294eV) - -0.3974884E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062160E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308726E+01 - main loop : 0.109181E+02 - epilogue : 0.359910E-01 - total : 0.140413E+02 - cputime/step: 0.149563E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.923176E-01 0.126462E-02 - dot products : 0.186442E+01 0.255400E-01 - geodesic : 0.195332E+01 0.267578E-01 - ffm_dgemm : 0.389728E+00 0.533874E-02 - fmf_dgemm : 0.156686E+01 0.214639E-01 - m_diagonalize : 0.373149E-01 0.511163E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258751E+00 0.354454E-02 - local pseudopotentials : 0.713110E-03 0.976863E-05 - non-local pseudopotentials : 0.239721E+01 0.328385E-01 - hartree potentials : 0.931883E-02 0.127655E-03 - ion-ion interaction : 0.118225E+01 0.161952E-01 - structure factors : 0.831048E-01 0.113842E-02 - phase factors : 0.588894E-04 0.806704E-06 - masking and packing : 0.408746E+00 0.559926E-02 - queue fft : 0.357650E+01 0.489931E-01 - queue fft (serial) : 0.193140E+01 0.264575E-01 - queue fft (message passing): 0.138851E+01 0.190206E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:18 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506216 mode=bracket - new step= 0.01 predicted energy= -208.511620 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.771 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252819 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094954E+03 -0.52707E-06 0.50693E-04 - 20 -0.2085094964E+03 -0.13355E-07 0.28448E-07 - 30 -0.2085094965E+03 -0.81957E-09 0.11424E-08 - 40 -0.2085094965E+03 -0.75386E-09 0.32971E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094965E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433871246E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595590614E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231940E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022704438E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944399E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438445910E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252488291E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191181229E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787046044E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348736053E+00 - - orbital energies: - 0.7096802E+00 ( 19.312eV) - 0.6123885E+00 ( 16.664eV) - 0.5820724E+00 ( 15.839eV) - 0.5678777E+00 ( 15.453eV) - 0.5609431E+00 ( 15.264eV) - 0.5500701E+00 ( 14.968eV) - 0.5477586E+00 ( 14.905eV) - 0.5407029E+00 ( 14.713eV) - 0.5336006E+00 ( 14.520eV) - 0.5173531E+00 ( 14.078eV) - 0.5092306E+00 ( 13.857eV) - 0.4907995E+00 ( 13.355eV) - 0.4715189E+00 ( 12.831eV) - 0.4671459E+00 ( 12.712eV) - 0.4639196E+00 ( 12.624eV) - 0.4332527E+00 ( 11.789eV) - 0.4270024E+00 ( 11.619eV) - 0.4260467E+00 ( 11.593eV) - 0.4035971E+00 ( 10.983eV) - 0.3899646E+00 ( 10.612eV) - 0.3620452E+00 ( 9.852eV) - 0.3549981E+00 ( 9.660eV) - 0.3354099E+00 ( 9.127eV) - 0.3291440E+00 ( 8.957eV) - 0.3206283E+00 ( 8.725eV) - 0.3196552E+00 ( 8.698eV) - 0.3145534E+00 ( 8.560eV) - 0.3013387E+00 ( 8.200eV) - 0.2770239E+00 ( 7.538eV) - 0.2382297E+00 ( 6.483eV) - 0.2091431E+00 ( 5.691eV) - 0.2031232E+00 ( 5.527eV) - 0.1864433E+00 ( 5.073eV) - 0.1855182E+00 ( 5.048eV) - 0.1683275E+00 ( 4.580eV) - 0.1560560E+00 ( 4.247eV) - -0.5347856E-01 ( -1.455eV) - -0.8715748E-01 ( -2.372eV) - -0.1124623E+00 ( -3.060eV) - -0.1272072E+00 ( -3.462eV) - -0.1335151E+00 ( -3.633eV) - -0.1460942E+00 ( -3.975eV) - -0.1739383E+00 ( -4.733eV) - -0.2293675E+00 ( -6.241eV) - -0.2474691E+00 ( -6.734eV) - -0.2844637E+00 ( -7.741eV) - -0.3046589E+00 ( -8.290eV) - -0.3973946E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094965E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307301E+01 - main loop : 0.110287E+02 - epilogue : 0.352731E-01 - total : 0.141370E+02 - cputime/step: 0.151078E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.892758E-01 0.122296E-02 - dot products : 0.202669E+01 0.277629E-01 - geodesic : 0.208839E+01 0.286080E-01 - ffm_dgemm : 0.379722E+00 0.520168E-02 - fmf_dgemm : 0.151083E+01 0.206962E-01 - m_diagonalize : 0.372097E-01 0.509723E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258136E+00 0.353611E-02 - local pseudopotentials : 0.552177E-03 0.756407E-05 - non-local pseudopotentials : 0.250830E+01 0.343602E-01 - hartree potentials : 0.100288E-01 0.137381E-03 - ion-ion interaction : 0.118189E+01 0.161903E-01 - structure factors : 0.856338E-01 0.117307E-02 - phase factors : 0.619888E-04 0.849162E-06 - masking and packing : 0.367193E+00 0.503003E-02 - queue fft : 0.342917E+01 0.469750E-01 - queue fft (serial) : 0.186138E+01 0.254984E-01 - queue fft (message passing): 0.130761E+01 0.179125E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252797 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116193E+03 -0.39641E-07 0.19496E-05 - 20 -0.2085116194E+03 -0.11658E-08 0.54159E-08 - 30 -0.2085116194E+03 -0.88041E-09 0.41833E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116194E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850574E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595789522E+02 ( 0.95746E+00/electron) - exc-corr energy : -0.5249281300E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705356E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011521E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438505680E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256750033E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191579043E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787111876E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348825271E+00 - - orbital energies: - 0.7096701E+00 ( 19.311eV) - 0.6124198E+00 ( 16.665eV) - 0.5820582E+00 ( 15.839eV) - 0.5678620E+00 ( 15.452eV) - 0.5609663E+00 ( 15.265eV) - 0.5501213E+00 ( 14.970eV) - 0.5477452E+00 ( 14.905eV) - 0.5406546E+00 ( 14.712eV) - 0.5336455E+00 ( 14.521eV) - 0.5173635E+00 ( 14.078eV) - 0.5092401E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714701E+00 ( 12.829eV) - 0.4671083E+00 ( 12.711eV) - 0.4638287E+00 ( 12.622eV) - 0.4332387E+00 ( 11.789eV) - 0.4269557E+00 ( 11.618eV) - 0.4260159E+00 ( 11.593eV) - 0.4035981E+00 ( 10.983eV) - 0.3899353E+00 ( 10.611eV) - 0.3620580E+00 ( 9.852eV) - 0.3549783E+00 ( 9.660eV) - 0.3354435E+00 ( 9.128eV) - 0.3291340E+00 ( 8.956eV) - 0.3206774E+00 ( 8.726eV) - 0.3195623E+00 ( 8.696eV) - 0.3145439E+00 ( 8.559eV) - 0.3013426E+00 ( 8.200eV) - 0.2770196E+00 ( 7.538eV) - 0.2382026E+00 ( 6.482eV) - 0.2091419E+00 ( 5.691eV) - 0.2030788E+00 ( 5.526eV) - 0.1864484E+00 ( 5.074eV) - 0.1855273E+00 ( 5.048eV) - 0.1682585E+00 ( 4.579eV) - 0.1560729E+00 ( 4.247eV) - -0.5345383E-01 ( -1.455eV) - -0.8715351E-01 ( -2.372eV) - -0.1124325E+00 ( -3.059eV) - -0.1271762E+00 ( -3.461eV) - -0.1334987E+00 ( -3.633eV) - -0.1460681E+00 ( -3.975eV) - -0.1739141E+00 ( -4.732eV) - -0.2293582E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844581E+00 ( -7.741eV) - -0.3046320E+00 ( -8.290eV) - -0.3973842E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116194E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307534E+01 - main loop : 0.748891E+01 - epilogue : 0.363569E-01 - total : 0.106006E+02 - cputime/step: 0.149778E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.609443E-01 0.121889E-02 - dot products : 0.135327E+01 0.270654E-01 - geodesic : 0.119102E+01 0.238204E-01 - ffm_dgemm : 0.250234E+00 0.500468E-02 - fmf_dgemm : 0.988848E+00 0.197770E-01 - m_diagonalize : 0.244057E-01 0.488114E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176641E+00 0.353281E-02 - local pseudopotentials : 0.570059E-03 0.114012E-04 - non-local pseudopotentials : 0.181942E+01 0.363884E-01 - hartree potentials : 0.686646E-02 0.137329E-03 - ion-ion interaction : 0.886710E+00 0.177342E-01 - structure factors : 0.636070E-01 0.127214E-02 - phase factors : 0.591278E-04 0.118256E-05 - masking and packing : 0.244718E+00 0.489436E-02 - queue fft : 0.229829E+01 0.459659E-01 - queue fft (serial) : 0.126587E+01 0.253174E-01 - queue fft (message passing): 0.850593E+00 0.170119E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:43 2011 <<< -warning: line search wanted E= -208.511620 found E= -208.509496 Backtracked to alpha= 0.00 - - -------- - Step 155 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93898881 5.54658930 3.02099808 - 2 Si 14.0000 4.34944768 6.43858905 6.57839674 - 3 Si 14.0000 1.94023570 10.00546432 3.37649467 - 4 Si 14.0000 3.34820080 1.97971403 6.22290016 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19231469 9.29793277 8.72100052 - 7 Mg 12.0000 4.09612181 2.68724557 0.87839431 - 8 O 8.0000 0.10993516 8.31724776 1.61038571 - 9 O 8.0000 5.17850133 3.66793059 7.98900911 - 10 O 8.0000 3.46264577 7.28720909 3.37331453 - 11 O 8.0000 1.82579072 4.69796926 6.22608030 - 12 O 8.0000 0.51450247 5.97690390 9.51311761 - 13 O 8.0000 4.77393402 6.00827445 0.08627722 - 14 O 8.0000 1.25963576 2.18912237 2.37361010 - 15 O 8.0000 4.02880073 9.79605598 7.22578473 - 16 O 8.0000 4.56724750 11.37896781 3.52401441 - 17 O 8.0000 0.72118899 0.60621054 6.07538042 - 18 O 8.0000 0.09121568 7.81684944 5.59450250 - 19 O 8.0000 5.19722082 4.16832891 4.00489233 - 20 H 1.0000 5.50708946 9.36838008 4.82674970 - 21 H 1.0000 -0.21865297 2.61679827 4.77264513 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252797 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116194E+03 -0.37834E-09 0.37408E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116194E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850546E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595789490E+02 ( 0.95746E+00/electron) - exc-corr energy : -0.5249281289E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705356E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011504E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438505671E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256749026E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191578979E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787111862E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348825271E+00 - - orbital energies: - 0.7096701E+00 ( 19.311eV) - 0.6124198E+00 ( 16.665eV) - 0.5820582E+00 ( 15.839eV) - 0.5678620E+00 ( 15.452eV) - 0.5609663E+00 ( 15.265eV) - 0.5501213E+00 ( 14.970eV) - 0.5477452E+00 ( 14.905eV) - 0.5406546E+00 ( 14.712eV) - 0.5336455E+00 ( 14.521eV) - 0.5173635E+00 ( 14.078eV) - 0.5092401E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714701E+00 ( 12.829eV) - 0.4671083E+00 ( 12.711eV) - 0.4638288E+00 ( 12.622eV) - 0.4332387E+00 ( 11.789eV) - 0.4269557E+00 ( 11.618eV) - 0.4260159E+00 ( 11.593eV) - 0.4035981E+00 ( 10.983eV) - 0.3899353E+00 ( 10.611eV) - 0.3620580E+00 ( 9.852eV) - 0.3549783E+00 ( 9.660eV) - 0.3354435E+00 ( 9.128eV) - 0.3291340E+00 ( 8.956eV) - 0.3206774E+00 ( 8.726eV) - 0.3195623E+00 ( 8.696eV) - 0.3145438E+00 ( 8.559eV) - 0.3013426E+00 ( 8.200eV) - 0.2770196E+00 ( 7.538eV) - 0.2382026E+00 ( 6.482eV) - 0.2091419E+00 ( 5.691eV) - 0.2030788E+00 ( 5.526eV) - 0.1864484E+00 ( 5.074eV) - 0.1855273E+00 ( 5.048eV) - 0.1682585E+00 ( 4.579eV) - 0.1560729E+00 ( 4.247eV) - -0.5345385E-01 ( -1.455eV) - -0.8715351E-01 ( -2.372eV) - -0.1124325E+00 ( -3.059eV) - -0.1271762E+00 ( -3.461eV) - -0.1334987E+00 ( -3.633eV) - -0.1460681E+00 ( -3.975eV) - -0.1739141E+00 ( -4.732eV) - -0.2293582E+00 ( -6.241eV) - -0.2474437E+00 ( -6.733eV) - -0.2844581E+00 ( -7.741eV) - -0.3046320E+00 ( -8.290eV) - -0.3973842E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116194E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00050 -0.00435 0.00203 ) - 2 Si ( 0.00050 0.00435 -0.00203 ) - 3 Si ( 0.00087 0.00098 0.00485 ) - 4 Si ( -0.00087 -0.00098 -0.00485 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00113 -0.00125 0.00034 ) - 7 Mg ( -0.00113 0.00125 -0.00034 ) - 8 O ( -0.01140 0.01333 -0.00576 ) - 9 O ( 0.01140 -0.01333 0.00576 ) - 10 O ( -0.00338 0.00526 0.00035 ) - 11 O ( 0.00338 -0.00526 -0.00035 ) - 12 O ( 0.00060 0.00909 0.00164 ) - 13 O ( -0.00060 -0.00909 -0.00164 ) - 14 O ( 0.00214 0.01564 -0.00722 ) - 15 O ( -0.00214 -0.01564 0.00722 ) - 16 O ( 0.00130 0.00138 0.00044 ) - 17 O ( -0.00130 -0.00138 -0.00044 ) - 18 O ( 0.00218 0.00209 -0.00176 ) - 19 O ( -0.00218 -0.00209 0.00176 ) - 20 H ( 0.00134 0.00474 -0.00005 ) - 21 H ( -0.00134 -0.00474 0.00005 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414473E-01 - |F|/nion = 0.197368E-02 - max|Fatom|= 0.184620E-01 ( 0.949eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00057 0.00361 0.00491 ) - ( 0.00620 0.00074 -0.00145 ) - ( 0.00830 -0.00185 0.00601 ) - =================================================== - |S| = 0.13672E-01 - pressure = 0.206E-02 au - = 0.606E+00 Mbar - = 0.606E+02 GPa - = 0.598E+06 atm - - - dE/da = -0.00044 - dE/db = 0.00074 - dE/dc = 0.00507 - dE/dalpha = 0.02053 - dE/dbeta = -0.05603 - dE/dgamma = -0.03654 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221414E+00 - main loop : 0.553894E+01 - epilogue : 0.360219E-01 - total : 0.579637E+01 - cputime/step: 0.138473E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.331173E-01 0.827932E-02 - dot products : 0.320152E+00 0.800380E-01 - geodesic : 0.435202E-01 0.108801E-01 - ffm_dgemm : 0.144973E-01 0.362432E-02 - fmf_dgemm : 0.411608E-01 0.102902E-01 - m_diagonalize : 0.242925E-02 0.607312E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141981E-01 0.354952E-02 - local pseudopotentials : 0.476766E-02 0.119191E-02 - non-local pseudopotentials : 0.501453E+00 0.125363E+00 - hartree potentials : 0.569344E-03 0.142336E-03 - ion-ion interaction : 0.124088E+01 0.310220E+00 - structure factors : 0.314722E-01 0.786805E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.476329E-01 0.119082E-01 - queue fft : 0.193660E+00 0.484150E-01 - queue fft (serial) : 0.103901E+00 0.259752E-01 - queue fft (message passing): 0.753796E-01 0.188449E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 155 -208.51161936 -3.4D-07 0.17167 0.05027 0.00000 0.00000 8461.4 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992650114982 47.99999999999999 7.3498850184705589E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.139 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.360 gamma= 88.815 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255481 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085062152E+03 -0.51459E-06 0.52345E-04 - 20 -0.2085062163E+03 -0.14744E-07 0.24952E-07 - 30 -0.2085062163E+03 -0.10301E-08 0.10454E-08 - 40 -0.2085062163E+03 -0.77557E-09 0.41469E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062163E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2433819836E+02 ( 0.50705E+00/electron) - hartree energy : 0.4596341662E+02 ( 0.95757E+00/electron) - exc-corr energy : -0.5249309295E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022594620E+03 ( -0.96314E+01/ion) - - kinetic (planewave) : 0.1473920793E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438606531E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248504178E+01 ( -0.67677E-01/electron) - V_Coul (planewave) : 0.9192683323E+02 ( 0.19151E+01/electron) - V_xc. (planewave) : -0.6787155693E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348744486E+00 - - orbital energies: - 0.7100271E+00 ( 19.321eV) - 0.6122362E+00 ( 16.660eV) - 0.5821577E+00 ( 15.841eV) - 0.5678164E+00 ( 15.451eV) - 0.5609670E+00 ( 15.265eV) - 0.5501513E+00 ( 14.970eV) - 0.5477307E+00 ( 14.905eV) - 0.5407421E+00 ( 14.714eV) - 0.5336608E+00 ( 14.522eV) - 0.5175112E+00 ( 14.082eV) - 0.5091970E+00 ( 13.856eV) - 0.4908089E+00 ( 13.356eV) - 0.4713483E+00 ( 12.826eV) - 0.4671868E+00 ( 12.713eV) - 0.4640377E+00 ( 12.627eV) - 0.4332285E+00 ( 11.789eV) - 0.4272364E+00 ( 11.626eV) - 0.4260138E+00 ( 11.593eV) - 0.4036976E+00 ( 10.985eV) - 0.3898950E+00 ( 10.610eV) - 0.3620457E+00 ( 9.852eV) - 0.3550239E+00 ( 9.661eV) - 0.3353391E+00 ( 9.125eV) - 0.3292002E+00 ( 8.958eV) - 0.3206875E+00 ( 8.726eV) - 0.3196632E+00 ( 8.699eV) - 0.3145564E+00 ( 8.560eV) - 0.3013058E+00 ( 8.199eV) - 0.2770375E+00 ( 7.539eV) - 0.2382574E+00 ( 6.483eV) - 0.2091555E+00 ( 5.691eV) - 0.2029661E+00 ( 5.523eV) - 0.1863883E+00 ( 5.072eV) - 0.1854053E+00 ( 5.045eV) - 0.1682440E+00 ( 4.578eV) - 0.1560745E+00 ( 4.247eV) - -0.5347822E-01 ( -1.455eV) - -0.8721362E-01 ( -2.373eV) - -0.1124332E+00 ( -3.059eV) - -0.1273049E+00 ( -3.464eV) - -0.1336182E+00 ( -3.636eV) - -0.1460734E+00 ( -3.975eV) - -0.1739636E+00 ( -4.734eV) - -0.2293700E+00 ( -6.242eV) - -0.2474936E+00 ( -6.735eV) - -0.2846784E+00 ( -7.747eV) - -0.3047861E+00 ( -8.294eV) - -0.3974884E+00 ( -10.816eV) - - Total PSPW energy : -0.2085062163E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308142E+01 - main loop : 0.107197E+02 - epilogue : 0.393770E-01 - total : 0.138405E+02 - cputime/step: 0.150982E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.889542E-01 0.125288E-02 - dot products : 0.185216E+01 0.260867E-01 - geodesic : 0.191775E+01 0.270105E-01 - ffm_dgemm : 0.385405E+00 0.542823E-02 - fmf_dgemm : 0.154815E+01 0.218050E-01 - m_diagonalize : 0.374079E-01 0.526871E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251611E+00 0.354382E-02 - local pseudopotentials : 0.606060E-03 0.853606E-05 - non-local pseudopotentials : 0.239940E+01 0.337943E-01 - hartree potentials : 0.929618E-02 0.130932E-03 - ion-ion interaction : 0.118217E+01 0.166503E-01 - structure factors : 0.832677E-01 0.117278E-02 - phase factors : 0.631809E-04 0.889872E-06 - masking and packing : 0.388007E+00 0.546489E-02 - queue fft : 0.343731E+01 0.484128E-01 - queue fft (serial) : 0.186049E+01 0.262041E-01 - queue fft (message passing): 0.132502E+01 0.186623E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:03 2011 <<< - Line search: - step= 1.00 grad=-1.2D-04 hess= 5.5D-03 energy= -208.506216 mode=bracket - new step= 0.01 predicted energy= -208.511620 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.339 gamma= 88.771 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252827 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094957E+03 -0.52662E-06 0.50614E-04 - 20 -0.2085094968E+03 -0.13326E-07 0.28413E-07 - 30 -0.2085094968E+03 -0.81290E-09 0.11417E-08 - 40 -0.2085094968E+03 -0.76091E-09 0.33074E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094968E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433871044E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595593641E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249232340E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022704134E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944600E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438446621E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252494294E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191187282E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787046595E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348736415E+00 - - orbital energies: - 0.7096810E+00 ( 19.312eV) - 0.6123884E+00 ( 16.664eV) - 0.5820727E+00 ( 15.839eV) - 0.5678776E+00 ( 15.453eV) - 0.5609433E+00 ( 15.264eV) - 0.5500704E+00 ( 14.968eV) - 0.5477583E+00 ( 14.905eV) - 0.5407028E+00 ( 14.713eV) - 0.5336010E+00 ( 14.520eV) - 0.5173533E+00 ( 14.078eV) - 0.5092306E+00 ( 13.857eV) - 0.4907995E+00 ( 13.355eV) - 0.4715183E+00 ( 12.831eV) - 0.4671462E+00 ( 12.712eV) - 0.4639198E+00 ( 12.624eV) - 0.4332528E+00 ( 11.790eV) - 0.4270028E+00 ( 11.619eV) - 0.4260466E+00 ( 11.593eV) - 0.4035973E+00 ( 10.983eV) - 0.3899645E+00 ( 10.612eV) - 0.3620453E+00 ( 9.852eV) - 0.3549982E+00 ( 9.660eV) - 0.3354097E+00 ( 9.127eV) - 0.3291440E+00 ( 8.957eV) - 0.3206287E+00 ( 8.725eV) - 0.3196551E+00 ( 8.698eV) - 0.3145532E+00 ( 8.559eV) - 0.3013383E+00 ( 8.200eV) - 0.2770240E+00 ( 7.538eV) - 0.2382297E+00 ( 6.483eV) - 0.2091429E+00 ( 5.691eV) - 0.2031228E+00 ( 5.527eV) - 0.1864432E+00 ( 5.073eV) - 0.1855179E+00 ( 5.048eV) - 0.1683274E+00 ( 4.580eV) - 0.1560557E+00 ( 4.247eV) - -0.5347854E-01 ( -1.455eV) - -0.8715766E-01 ( -2.372eV) - -0.1124621E+00 ( -3.060eV) - -0.1272075E+00 ( -3.462eV) - -0.1335152E+00 ( -3.633eV) - -0.1460941E+00 ( -3.975eV) - -0.1739383E+00 ( -4.733eV) - -0.2293674E+00 ( -6.241eV) - -0.2474691E+00 ( -6.734eV) - -0.2844641E+00 ( -7.741eV) - -0.3046592E+00 ( -8.290eV) - -0.3973947E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094968E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307419E+01 - main loop : 0.109878E+02 - epilogue : 0.355399E-01 - total : 0.140975E+02 - cputime/step: 0.152608E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.866935E-01 0.120408E-02 - dot products : 0.207490E+01 0.288180E-01 - geodesic : 0.205728E+01 0.285733E-01 - ffm_dgemm : 0.373868E+00 0.519262E-02 - fmf_dgemm : 0.148642E+01 0.206448E-01 - m_diagonalize : 0.366688E-01 0.509289E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254776E+00 0.353856E-02 - local pseudopotentials : 0.581980E-03 0.808305E-05 - non-local pseudopotentials : 0.260285E+01 0.361507E-01 - hartree potentials : 0.103312E-01 0.143488E-03 - ion-ion interaction : 0.118184E+01 0.164145E-01 - structure factors : 0.879171E-01 0.122107E-02 - phase factors : 0.610352E-04 0.847711E-06 - masking and packing : 0.345646E+00 0.480064E-02 - queue fft : 0.332379E+01 0.461638E-01 - queue fft (serial) : 0.181879E+01 0.252610E-01 - queue fft (message passing): 0.124529E+01 0.172956E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252804 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094957E+03 -0.13063E-09 0.32779E-08 - 20 -0.2085094957E+03 -0.11548E-09 0.63464E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094957E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433872618E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595585542E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231326E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705051E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944098E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438444638E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252478805E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191171083E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787045184E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348734785E+00 - - orbital energies: - 0.7096786E+00 ( 19.311eV) - 0.6123890E+00 ( 16.664eV) - 0.5820719E+00 ( 15.839eV) - 0.5678781E+00 ( 15.453eV) - 0.5609429E+00 ( 15.264eV) - 0.5500696E+00 ( 14.968eV) - 0.5477594E+00 ( 14.905eV) - 0.5407033E+00 ( 14.713eV) - 0.5335999E+00 ( 14.520eV) - 0.5173528E+00 ( 14.078eV) - 0.5092308E+00 ( 13.857eV) - 0.4907997E+00 ( 13.355eV) - 0.4715202E+00 ( 12.831eV) - 0.4671455E+00 ( 12.712eV) - 0.4639195E+00 ( 12.624eV) - 0.4332526E+00 ( 11.789eV) - 0.4270016E+00 ( 11.619eV) - 0.4260470E+00 ( 11.593eV) - 0.4035968E+00 ( 10.983eV) - 0.3899649E+00 ( 10.612eV) - 0.3620451E+00 ( 9.852eV) - 0.3549981E+00 ( 9.660eV) - 0.3354105E+00 ( 9.127eV) - 0.3291440E+00 ( 8.957eV) - 0.3206277E+00 ( 8.725eV) - 0.3196554E+00 ( 8.698eV) - 0.3145537E+00 ( 8.560eV) - 0.3013394E+00 ( 8.200eV) - 0.2770237E+00 ( 7.538eV) - 0.2382298E+00 ( 6.483eV) - 0.2091435E+00 ( 5.691eV) - 0.2031243E+00 ( 5.527eV) - 0.1864436E+00 ( 5.073eV) - 0.1855191E+00 ( 5.048eV) - 0.1683277E+00 ( 4.580eV) - 0.1560565E+00 ( 4.247eV) - -0.5347860E-01 ( -1.455eV) - -0.8715676E-01 ( -2.372eV) - -0.1124627E+00 ( -3.060eV) - -0.1272065E+00 ( -3.461eV) - -0.1335147E+00 ( -3.633eV) - -0.1460941E+00 ( -3.975eV) - -0.1739383E+00 ( -4.733eV) - -0.2293675E+00 ( -6.241eV) - -0.2474690E+00 ( -6.734eV) - -0.2844626E+00 ( -7.741eV) - -0.3046583E+00 ( -8.290eV) - -0.3973942E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094957E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307282E+01 - main loop : 0.436933E+01 - epilogue : 0.355651E-01 - total : 0.747772E+01 - cputime/step: 0.150666E+00 ( 29 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.382986E-01 0.132064E-02 - dot products : 0.705475E+00 0.243267E-01 - geodesic : 0.654726E+00 0.225767E-01 - ffm_dgemm : 0.139319E+00 0.480412E-02 - fmf_dgemm : 0.552631E+00 0.190562E-01 - m_diagonalize : 0.140901E-01 0.485864E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.102859E+00 0.354688E-02 - local pseudopotentials : 0.617027E-03 0.212768E-04 - non-local pseudopotentials : 0.962492E+00 0.331894E-01 - hartree potentials : 0.365305E-02 0.125967E-03 - ion-ion interaction : 0.591197E+00 0.203861E-01 - structure factors : 0.382736E-01 0.131978E-02 - phase factors : 0.650883E-04 0.224442E-05 - masking and packing : 0.169255E+00 0.583637E-02 - queue fft : 0.140210E+01 0.483483E-01 - queue fft (serial) : 0.748479E+00 0.258096E-01 - queue fft (message passing): 0.552092E+00 0.190376E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:24 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252790 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116189E+03 -0.39381E-07 0.19461E-05 - 20 -0.2085116190E+03 -0.10736E-08 0.53009E-08 - 30 -0.2085116190E+03 -0.80227E-09 0.39173E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116190E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2433850804E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595786512E+02 ( 0.95746E+00/electron) - exc-corr energy : -0.5249280900E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705662E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1474011321E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438504971E+03 ( -0.29969E+01/electron) - V_nl (planewave) : -0.3256744004E+01 ( -0.67849E-01/electron) - V_Coul (planewave) : 0.9191573025E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787111326E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348824891E+00 - - orbital energies: - 0.7096694E+00 ( 19.311eV) - 0.6124199E+00 ( 16.665eV) - 0.5820580E+00 ( 15.839eV) - 0.5678621E+00 ( 15.452eV) - 0.5609661E+00 ( 15.265eV) - 0.5501210E+00 ( 14.970eV) - 0.5477455E+00 ( 14.905eV) - 0.5406547E+00 ( 14.712eV) - 0.5336451E+00 ( 14.521eV) - 0.5173633E+00 ( 14.078eV) - 0.5092402E+00 ( 13.857eV) - 0.4908388E+00 ( 13.357eV) - 0.4714706E+00 ( 12.829eV) - 0.4671080E+00 ( 12.711eV) - 0.4638286E+00 ( 12.622eV) - 0.4332386E+00 ( 11.789eV) - 0.4269552E+00 ( 11.618eV) - 0.4260160E+00 ( 11.593eV) - 0.4035979E+00 ( 10.983eV) - 0.3899354E+00 ( 10.611eV) - 0.3620579E+00 ( 9.852eV) - 0.3549782E+00 ( 9.660eV) - 0.3354437E+00 ( 9.128eV) - 0.3291340E+00 ( 8.956eV) - 0.3206771E+00 ( 8.726eV) - 0.3195623E+00 ( 8.696eV) - 0.3145440E+00 ( 8.559eV) - 0.3013430E+00 ( 8.200eV) - 0.2770195E+00 ( 7.538eV) - 0.2382026E+00 ( 6.482eV) - 0.2091421E+00 ( 5.691eV) - 0.2030793E+00 ( 5.526eV) - 0.1864485E+00 ( 5.074eV) - 0.1855276E+00 ( 5.049eV) - 0.1682586E+00 ( 4.579eV) - 0.1560731E+00 ( 4.247eV) - -0.5345383E-01 ( -1.455eV) - -0.8715329E-01 ( -2.372eV) - -0.1124327E+00 ( -3.059eV) - -0.1271760E+00 ( -3.461eV) - -0.1334986E+00 ( -3.633eV) - -0.1460681E+00 ( -3.975eV) - -0.1739142E+00 ( -4.732eV) - -0.2293583E+00 ( -6.241eV) - -0.2474436E+00 ( -6.733eV) - -0.2844577E+00 ( -7.741eV) - -0.3046316E+00 ( -8.290eV) - -0.3973840E+00 ( -10.813eV) - - Total PSPW energy : -0.2085116190E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307658E+01 - main loop : 0.746378E+01 - epilogue : 0.352960E-01 - total : 0.105757E+02 - cputime/step: 0.152322E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.594649E-01 0.121357E-02 - dot products : 0.136822E+01 0.279228E-01 - geodesic : 0.126479E+01 0.258120E-01 - ffm_dgemm : 0.252281E+00 0.514860E-02 - fmf_dgemm : 0.985083E+00 0.201037E-01 - m_diagonalize : 0.245056E-01 0.500115E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173135E+00 0.353336E-02 - local pseudopotentials : 0.540018E-03 0.110208E-04 - non-local pseudopotentials : 0.178385E+01 0.364051E-01 - hartree potentials : 0.687242E-02 0.140253E-03 - ion-ion interaction : 0.886234E+00 0.180864E-01 - structure factors : 0.637257E-01 0.130052E-02 - phase factors : 0.557899E-04 0.113857E-05 - masking and packing : 0.240951E+00 0.491736E-02 - queue fft : 0.225372E+01 0.459942E-01 - queue fft (serial) : 0.123967E+01 0.252995E-01 - queue fft (message passing): 0.835631E+00 0.170537E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:35 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996497171806 48.00000000000000 3.5028281935467476E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252804 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094957E+03 -0.27930E-07 0.12885E-05 - 20 -0.2085094958E+03 -0.64776E-09 0.35228E-08 - 30 -0.2085094958E+03 -0.45733E-09 0.21284E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094958E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433872941E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595584789E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231377E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705159E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944140E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438444451E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252482884E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191169577E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787045240E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348734613E+00 - - orbital energies: - 0.7096787E+00 ( 19.311eV) - 0.6123888E+00 ( 16.664eV) - 0.5820718E+00 ( 15.839eV) - 0.5678780E+00 ( 15.453eV) - 0.5609431E+00 ( 15.264eV) - 0.5500699E+00 ( 14.968eV) - 0.5477597E+00 ( 14.905eV) - 0.5407035E+00 ( 14.713eV) - 0.5336003E+00 ( 14.520eV) - 0.5173524E+00 ( 14.078eV) - 0.5092310E+00 ( 13.857eV) - 0.4907996E+00 ( 13.355eV) - 0.4715200E+00 ( 12.831eV) - 0.4671454E+00 ( 12.712eV) - 0.4639196E+00 ( 12.624eV) - 0.4332525E+00 ( 11.789eV) - 0.4270012E+00 ( 11.619eV) - 0.4260472E+00 ( 11.593eV) - 0.4035972E+00 ( 10.983eV) - 0.3899651E+00 ( 10.612eV) - 0.3620450E+00 ( 9.852eV) - 0.3549982E+00 ( 9.660eV) - 0.3354104E+00 ( 9.127eV) - 0.3291440E+00 ( 8.957eV) - 0.3206279E+00 ( 8.725eV) - 0.3196554E+00 ( 8.698eV) - 0.3145538E+00 ( 8.560eV) - 0.3013396E+00 ( 8.200eV) - 0.2770236E+00 ( 7.538eV) - 0.2382299E+00 ( 6.483eV) - 0.2091433E+00 ( 5.691eV) - 0.2031241E+00 ( 5.527eV) - 0.1864434E+00 ( 5.073eV) - 0.1855190E+00 ( 5.048eV) - 0.1683278E+00 ( 4.580eV) - 0.1560568E+00 ( 4.247eV) - -0.5347789E-01 ( -1.455eV) - -0.8715651E-01 ( -2.372eV) - -0.1124630E+00 ( -3.060eV) - -0.1272062E+00 ( -3.461eV) - -0.1335149E+00 ( -3.633eV) - -0.1460939E+00 ( -3.975eV) - -0.1739385E+00 ( -4.733eV) - -0.2293676E+00 ( -6.241eV) - -0.2474690E+00 ( -6.734eV) - -0.2844629E+00 ( -7.741eV) - -0.3046577E+00 ( -8.290eV) - -0.3973942E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094958E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308557E+01 - main loop : 0.727606E+01 - epilogue : 0.357840E-01 - total : 0.103974E+02 - cputime/step: 0.151585E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.606098E-01 0.126270E-02 - dot products : 0.124750E+01 0.259895E-01 - geodesic : 0.121696E+01 0.253534E-01 - ffm_dgemm : 0.259061E+00 0.539710E-02 - fmf_dgemm : 0.101507E+01 0.211474E-01 - m_diagonalize : 0.252719E-01 0.526498E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170009E+00 0.354185E-02 - local pseudopotentials : 0.570059E-03 0.118762E-04 - non-local pseudopotentials : 0.164920E+01 0.343583E-01 - hartree potentials : 0.652242E-02 0.135884E-03 - ion-ion interaction : 0.887101E+00 0.184813E-01 - structure factors : 0.612085E-01 0.127518E-02 - phase factors : 0.638962E-04 0.133117E-05 - masking and packing : 0.252189E+00 0.525395E-02 - queue fft : 0.227686E+01 0.474346E-01 - queue fft (serial) : 0.123015E+01 0.256281E-01 - queue fft (message passing): 0.877008E+00 0.182710E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:45 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:45 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252804 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094958E+03 -0.83581E-09 0.65638E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094958E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433874183E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595583861E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231353E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705376E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944125E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438444146E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252481208E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191167723E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787045205E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348733753E+00 - - orbital energies: - 0.7096785E+00 ( 19.311eV) - 0.6123889E+00 ( 16.664eV) - 0.5820717E+00 ( 15.839eV) - 0.5678779E+00 ( 15.453eV) - 0.5609431E+00 ( 15.264eV) - 0.5500698E+00 ( 14.968eV) - 0.5477598E+00 ( 14.905eV) - 0.5407040E+00 ( 14.713eV) - 0.5336003E+00 ( 14.520eV) - 0.5173523E+00 ( 14.078eV) - 0.5092310E+00 ( 13.857eV) - 0.4907996E+00 ( 13.355eV) - 0.4715203E+00 ( 12.831eV) - 0.4671456E+00 ( 12.712eV) - 0.4639197E+00 ( 12.624eV) - 0.4332526E+00 ( 11.789eV) - 0.4270009E+00 ( 11.619eV) - 0.4260471E+00 ( 11.593eV) - 0.4035971E+00 ( 10.983eV) - 0.3899651E+00 ( 10.612eV) - 0.3620452E+00 ( 9.852eV) - 0.3549984E+00 ( 9.660eV) - 0.3354104E+00 ( 9.127eV) - 0.3291442E+00 ( 8.957eV) - 0.3206279E+00 ( 8.725eV) - 0.3196557E+00 ( 8.698eV) - 0.3145540E+00 ( 8.560eV) - 0.3013398E+00 ( 8.200eV) - 0.2770239E+00 ( 7.538eV) - 0.2382302E+00 ( 6.483eV) - 0.2091435E+00 ( 5.691eV) - 0.2031245E+00 ( 5.527eV) - 0.1864437E+00 ( 5.073eV) - 0.1855194E+00 ( 5.048eV) - 0.1683281E+00 ( 4.580eV) - 0.1560568E+00 ( 4.247eV) - -0.5347811E-01 ( -1.455eV) - -0.8715660E-01 ( -2.372eV) - -0.1124631E+00 ( -3.060eV) - -0.1272059E+00 ( -3.461eV) - -0.1335146E+00 ( -3.633eV) - -0.1460938E+00 ( -3.975eV) - -0.1739380E+00 ( -4.733eV) - -0.2293671E+00 ( -6.241eV) - -0.2474689E+00 ( -6.734eV) - -0.2844620E+00 ( -7.741eV) - -0.3046580E+00 ( -8.290eV) - -0.3973939E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094958E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221060E+00 - main loop : 0.913907E+00 - epilogue : 0.354321E-01 - total : 0.117040E+01 - cputime/step: 0.228477E+00 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.732541E-02 0.183135E-02 - dot products : 0.113955E+00 0.284889E-01 - geodesic : 0.430481E-01 0.107620E-01 - ffm_dgemm : 0.138907E-01 0.347269E-02 - fmf_dgemm : 0.392766E-01 0.981915E-02 - m_diagonalize : 0.247598E-02 0.618994E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141449E-01 0.353622E-02 - local pseudopotentials : 0.723839E-03 0.180960E-03 - non-local pseudopotentials : 0.203063E+00 0.507659E-01 - hartree potentials : 0.564098E-03 0.141025E-03 - ion-ion interaction : 0.295565E+00 0.738913E-01 - structure factors : 0.151756E-01 0.379390E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.299885E-01 0.749713E-02 - queue fft : 0.182001E+00 0.455002E-01 - queue fft (serial) : 0.100386E+00 0.250964E-01 - queue fft (message passing): 0.671628E-01 0.167907E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:46 2011 <<< -warning: line search wanted E= -208.511620 found E= -208.509497 Giving up search, set alpha= 0.00 - - -------- - Step 156 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93898641 5.54658733 3.02099723 - 2 Si 14.0000 4.34944621 6.43858438 6.57839675 - 3 Si 14.0000 1.94023435 10.00546166 3.37649733 - 4 Si 14.0000 3.34819827 1.97971006 6.22289665 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19231103 9.29793120 8.72100142 - 7 Mg 12.0000 4.09612159 2.68724051 0.87839256 - 8 O 8.0000 0.10993416 8.31724814 1.61038703 - 9 O 8.0000 5.17849846 3.66792357 7.98900695 - 10 O 8.0000 3.46264339 7.28720486 3.37331430 - 11 O 8.0000 1.82578923 4.69796685 6.22607969 - 12 O 8.0000 0.51449786 5.97690323 9.51311694 - 13 O 8.0000 4.77393476 6.00826848 0.08627705 - 14 O 8.0000 1.25963387 2.18912169 2.37361037 - 15 O 8.0000 4.02879875 9.79605002 7.22578361 - 16 O 8.0000 4.56724588 11.37896238 3.52401405 - 17 O 8.0000 0.72118674 0.60620933 6.07537994 - 18 O 8.0000 0.09121257 7.81684985 5.59450040 - 19 O 8.0000 5.19722005 4.16832186 4.00489358 - 20 H 1.0000 5.50708821 9.36837407 4.82674968 - 21 H 1.0000 -0.21865559 2.61679764 4.77264431 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.139 > - b2=< -0.012 0.572 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.902 beta= 98.338 gamma= 88.770 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64252801 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094956E+03 -0.87597E-09 0.62939E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085094956E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433872835E+02 ( 0.50706E+00/electron) - hartree energy : 0.4595584161E+02 ( 0.95741E+00/electron) - exc-corr energy : -0.5249231217E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022705204E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473944072E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438444302E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3252481658E+01 ( -0.67760E-01/electron) - V_Coul (planewave) : 0.9191168323E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787045025E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348734609E+00 - - orbital energies: - 0.7096783E+00 ( 19.311eV) - 0.6123888E+00 ( 16.664eV) - 0.5820714E+00 ( 15.839eV) - 0.5678781E+00 ( 15.453eV) - 0.5609429E+00 ( 15.264eV) - 0.5500699E+00 ( 14.968eV) - 0.5477596E+00 ( 14.905eV) - 0.5407038E+00 ( 14.713eV) - 0.5335998E+00 ( 14.520eV) - 0.5173523E+00 ( 14.078eV) - 0.5092309E+00 ( 13.857eV) - 0.4907995E+00 ( 13.355eV) - 0.4715203E+00 ( 12.831eV) - 0.4671451E+00 ( 12.712eV) - 0.4639198E+00 ( 12.624eV) - 0.4332524E+00 ( 11.789eV) - 0.4270011E+00 ( 11.619eV) - 0.4260472E+00 ( 11.593eV) - 0.4035972E+00 ( 10.983eV) - 0.3899652E+00 ( 10.612eV) - 0.3620447E+00 ( 9.852eV) - 0.3549980E+00 ( 9.660eV) - 0.3354105E+00 ( 9.127eV) - 0.3291442E+00 ( 8.957eV) - 0.3206276E+00 ( 8.725eV) - 0.3196553E+00 ( 8.698eV) - 0.3145538E+00 ( 8.560eV) - 0.3013398E+00 ( 8.200eV) - 0.2770235E+00 ( 7.538eV) - 0.2382302E+00 ( 6.483eV) - 0.2091434E+00 ( 5.691eV) - 0.2031242E+00 ( 5.527eV) - 0.1864434E+00 ( 5.073eV) - 0.1855193E+00 ( 5.048eV) - 0.1683276E+00 ( 4.580eV) - 0.1560568E+00 ( 4.247eV) - -0.5347824E-01 ( -1.455eV) - -0.8715613E-01 ( -2.372eV) - -0.1124632E+00 ( -3.060eV) - -0.1272059E+00 ( -3.461eV) - -0.1335149E+00 ( -3.633eV) - -0.1460937E+00 ( -3.975eV) - -0.1739388E+00 ( -4.733eV) - -0.2293679E+00 ( -6.241eV) - -0.2474688E+00 ( -6.734eV) - -0.2844627E+00 ( -7.741eV) - -0.3046574E+00 ( -8.290eV) - -0.3973942E+00 ( -10.814eV) - - Total PSPW energy : -0.2085094956E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00086 -0.00512 0.00223 ) - 2 Si ( 0.00086 0.00512 -0.00223 ) - 3 Si ( 0.00115 0.00159 0.00471 ) - 4 Si ( -0.00115 -0.00159 -0.00471 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00115 -0.00125 0.00034 ) - 7 Mg ( -0.00115 0.00125 -0.00034 ) - 8 O ( -0.01292 0.01045 -0.00501 ) - 9 O ( 0.01292 -0.01045 0.00501 ) - 10 O ( -0.00498 0.00260 0.00100 ) - 11 O ( 0.00498 -0.00260 -0.00100 ) - 12 O ( 0.00065 0.00937 0.00161 ) - 13 O ( -0.00065 -0.00937 -0.00161 ) - 14 O ( 0.00230 0.01533 -0.00724 ) - 15 O ( -0.00230 -0.01533 0.00724 ) - 16 O ( 0.00163 0.00175 0.00036 ) - 17 O ( -0.00163 -0.00175 -0.00036 ) - 18 O ( 0.00340 0.00445 -0.00245 ) - 19 O ( -0.00340 -0.00445 0.00245 ) - 20 H ( 0.00160 0.00530 -0.00017 ) - 21 H ( -0.00160 -0.00530 0.00017 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.412823E-01 - |F|/nion = 0.196582E-02 - max|Fatom|= 0.173523E-01 ( 0.892eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00038 0.00424 0.00475 ) - ( 0.00715 0.00183 -0.00181 ) - ( 0.00804 -0.00216 0.00589 ) - =================================================== - |S| = 0.14228E-01 - pressure = 0.245E-02 au - = 0.720E+00 Mbar - = 0.720E+02 GPa - = 0.711E+06 atm - - - dE/da = -0.00023 - dE/db = 0.00183 - dE/dc = 0.00495 - dE/dalpha = 0.02393 - dE/dbeta = -0.05426 - dE/dgamma = -0.04305 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307515E+01 - main loop : 0.554485E+01 - epilogue : 0.387001E-01 - total : 0.865870E+01 - cputime/step: 0.138621E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344088E-01 0.860220E-02 - dot products : 0.323717E+00 0.809293E-01 - geodesic : 0.426788E-01 0.106697E-01 - ffm_dgemm : 0.135562E-01 0.338906E-02 - fmf_dgemm : 0.389891E-01 0.974727E-02 - m_diagonalize : 0.237203E-02 0.593007E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141368E-01 0.353420E-02 - local pseudopotentials : 0.484109E-02 0.121027E-02 - non-local pseudopotentials : 0.533005E+00 0.133251E+00 - hartree potentials : 0.618219E-03 0.154555E-03 - ion-ion interaction : 0.124114E+01 0.310286E+00 - structure factors : 0.317361E-01 0.793403E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.463386E-01 0.115846E-01 - queue fft : 0.180605E+00 0.451513E-01 - queue fft (serial) : 0.100096E+00 0.250239E-01 - queue fft (message passing): 0.659590E-01 0.164897E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 156 -208.50949555 2.1D-03 0.16822 0.04900 0.00000 0.00000 8527.6 - ok ok - - Forcing step in negative mode 1 eval=-4.3D+05 grad=-1.2D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-2.8D+03 grad=-4.3D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-5.4D+02 grad= 2.0D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-9.1D+01 grad=-5.5D-02 step= 9.0D-03 - Forcing step in negative mode 5 eval=-7.5D+01 grad= 2.5D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996154441617 48.00000000000000 3.8455583833751916E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.137 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.445 0.878 9.596 > - reciprocal: b1=< 0.935 0.000 0.141 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.974 c= 9.744 - alpha= 84.833 beta= 98.420 gamma= 88.833 - omega= 707.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64264931 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085052728E+03 -0.33651E-04 0.69304E-02 - 20 -0.2085053319E+03 -0.54712E-06 0.17887E-05 - 30 -0.2085053333E+03 -0.26541E-07 0.54134E-07 - 40 -0.2085053333E+03 -0.10208E-08 0.21562E-08 - 50 -0.2085053333E+03 -0.86334E-09 0.32434E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085053333E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2432552744E+02 ( 0.50678E+00/electron) - hartree energy : 0.4581423961E+02 ( 0.95446E+00/electron) - exc-corr energy : -0.5249668444E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023956142E+03 ( -0.96379E+01/ion) - - kinetic (planewave) : 0.1474022428E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1435897566E+03 ( -0.29915E+01/electron) - V_nl (planewave) : -0.3239760500E+01 ( -0.67495E-01/electron) - V_Coul (planewave) : 0.9162847922E+02 ( 0.19089E+01/electron) - V_xc. (planewave) : -0.6787567742E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8349717957E+00 - - orbital energies: - 0.7117558E+00 ( 19.368eV) - 0.6115830E+00 ( 16.642eV) - 0.5800591E+00 ( 15.784eV) - 0.5677634E+00 ( 15.450eV) - 0.5600454E+00 ( 15.240eV) - 0.5498825E+00 ( 14.963eV) - 0.5483508E+00 ( 14.922eV) - 0.5407848E+00 ( 14.716eV) - 0.5331633E+00 ( 14.508eV) - 0.5177912E+00 ( 14.090eV) - 0.5087151E+00 ( 13.843eV) - 0.4902894E+00 ( 13.342eV) - 0.4719797E+00 ( 12.843eV) - 0.4669142E+00 ( 12.705eV) - 0.4634802E+00 ( 12.612eV) - 0.4319631E+00 ( 11.754eV) - 0.4261386E+00 ( 11.596eV) - 0.4256915E+00 ( 11.584eV) - 0.4041617E+00 ( 10.998eV) - 0.3908184E+00 ( 10.635eV) - 0.3615567E+00 ( 9.839eV) - 0.3546429E+00 ( 9.650eV) - 0.3355212E+00 ( 9.130eV) - 0.3299540E+00 ( 8.979eV) - 0.3208726E+00 ( 8.731eV) - 0.3197126E+00 ( 8.700eV) - 0.3146077E+00 ( 8.561eV) - 0.3018007E+00 ( 8.212eV) - 0.2763908E+00 ( 7.521eV) - 0.2389653E+00 ( 6.503eV) - 0.2087157E+00 ( 5.679eV) - 0.2026499E+00 ( 5.514eV) - 0.1859341E+00 ( 5.060eV) - 0.1850752E+00 ( 5.036eV) - 0.1680385E+00 ( 4.573eV) - 0.1563953E+00 ( 4.256eV) - -0.5367752E-01 ( -1.461eV) - -0.8594732E-01 ( -2.339eV) - -0.1134639E+00 ( -3.088eV) - -0.1271192E+00 ( -3.459eV) - -0.1340632E+00 ( -3.648eV) - -0.1454982E+00 ( -3.959eV) - -0.1759876E+00 ( -4.789eV) - -0.2293053E+00 ( -6.240eV) - -0.2472920E+00 ( -6.729eV) - -0.2850786E+00 ( -7.757eV) - -0.3043722E+00 ( -8.282eV) - -0.3975955E+00 ( -10.819eV) - - Total PSPW energy : -0.2085053333E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308716E+01 - main loop : 0.145384E+02 - epilogue : 0.359540E-01 - total : 0.176615E+02 - cputime/step: 0.149880E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118051E+00 0.121702E-02 - dot products : 0.263683E+01 0.271838E-01 - geodesic : 0.263716E+01 0.271872E-01 - ffm_dgemm : 0.503525E+00 0.519097E-02 - fmf_dgemm : 0.206128E+01 0.212503E-01 - m_diagonalize : 0.475211E-01 0.489908E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343511E+00 0.354135E-02 - local pseudopotentials : 0.586987E-03 0.605141E-05 - non-local pseudopotentials : 0.344289E+01 0.354937E-01 - hartree potentials : 0.131502E-01 0.135569E-03 - ion-ion interaction : 0.147737E+01 0.152306E-01 - structure factors : 0.111203E+00 0.114642E-02 - phase factors : 0.720024E-04 0.742293E-06 - masking and packing : 0.493630E+00 0.508897E-02 - queue fft : 0.459449E+01 0.473659E-01 - queue fft (serial) : 0.250368E+01 0.258112E-01 - queue fft (message passing): 0.174166E+01 0.179553E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:13 2011 <<< - Line search: - step= 0.50 grad=-6.2D-04 hess= 1.8D-02 energy= -208.505333 mode=bracket - new step= 0.02 predicted energy= -208.509501 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.899 beta= 98.341 gamma= 88.772 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253219 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085094420E+03 -0.33844E-04 0.64556E-02 - 20 -0.2085095034E+03 -0.56967E-06 0.18929E-05 - 30 -0.2085095047E+03 -0.26021E-07 0.53257E-07 - 40 -0.2085095048E+03 -0.92780E-09 0.22456E-08 - 50 -0.2085095048E+03 -0.80118E-09 0.30077E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095048E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433823841E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595097210E+02 ( 0.95731E+00/electron) - exc-corr energy : -0.5249248874E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022749473E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473950078E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438357662E+03 ( -0.29966E+01/electron) - V_nl (planewave) : -0.3252282500E+01 ( -0.67756E-01/electron) - V_Coul (planewave) : 0.9190194419E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787066487E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348774577E+00 - - orbital energies: - 0.7097482E+00 ( 19.313eV) - 0.6123633E+00 ( 16.663eV) - 0.5820001E+00 ( 15.837eV) - 0.5678752E+00 ( 15.453eV) - 0.5609007E+00 ( 15.263eV) - 0.5500747E+00 ( 14.968eV) - 0.5477775E+00 ( 14.906eV) - 0.5407024E+00 ( 14.713eV) - 0.5335868E+00 ( 14.520eV) - 0.5173644E+00 ( 14.078eV) - 0.5092147E+00 ( 13.857eV) - 0.4907804E+00 ( 13.355eV) - 0.4715276E+00 ( 12.831eV) - 0.4671386E+00 ( 12.712eV) - 0.4639069E+00 ( 12.624eV) - 0.4332076E+00 ( 11.788eV) - 0.4269671E+00 ( 11.618eV) - 0.4260382E+00 ( 11.593eV) - 0.4036162E+00 ( 10.983eV) - 0.3899946E+00 ( 10.612eV) - 0.3620290E+00 ( 9.851eV) - 0.3549849E+00 ( 9.660eV) - 0.3354134E+00 ( 9.127eV) - 0.3291705E+00 ( 8.957eV) - 0.3206381E+00 ( 8.725eV) - 0.3196563E+00 ( 8.698eV) - 0.3145544E+00 ( 8.560eV) - 0.3013527E+00 ( 8.200eV) - 0.2770017E+00 ( 7.538eV) - 0.2382538E+00 ( 6.483eV) - 0.2091253E+00 ( 5.691eV) - 0.2031074E+00 ( 5.527eV) - 0.1864260E+00 ( 5.073eV) - 0.1855035E+00 ( 5.048eV) - 0.1683197E+00 ( 4.580eV) - 0.1560644E+00 ( 4.247eV) - -0.5348511E-01 ( -1.455eV) - -0.8711474E-01 ( -2.371eV) - -0.1124985E+00 ( -3.061eV) - -0.1272008E+00 ( -3.461eV) - -0.1335315E+00 ( -3.634eV) - -0.1460733E+00 ( -3.975eV) - -0.1740081E+00 ( -4.735eV) - -0.2293644E+00 ( -6.241eV) - -0.2474627E+00 ( -6.734eV) - -0.2844814E+00 ( -7.741eV) - -0.3046469E+00 ( -8.290eV) - -0.3973997E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095048E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307252E+01 - main loop : 0.142078E+02 - epilogue : 0.358050E-01 - total : 0.173161E+02 - cputime/step: 0.151146E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113926E+00 0.121198E-02 - dot products : 0.263524E+01 0.280345E-01 - geodesic : 0.270224E+01 0.287472E-01 - ffm_dgemm : 0.500580E+00 0.532532E-02 - fmf_dgemm : 0.198804E+01 0.211494E-01 - m_diagonalize : 0.475996E-01 0.506378E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332594E+00 0.353824E-02 - local pseudopotentials : 0.591040E-03 0.628766E-05 - non-local pseudopotentials : 0.327699E+01 0.348616E-01 - hartree potentials : 0.130429E-01 0.138755E-03 - ion-ion interaction : 0.147877E+01 0.157316E-01 - structure factors : 0.109045E+00 0.116005E-02 - phase factors : 0.710487E-04 0.755838E-06 - masking and packing : 0.469669E+00 0.499648E-02 - queue fft : 0.440528E+01 0.468647E-01 - queue fft (serial) : 0.239368E+01 0.254647E-01 - queue fft (message passing): 0.167578E+01 0.178274E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:30 2011 <<< - - -------- - Step 157 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93886071 5.54682812 3.02093401 - 2 Si 14.0000 4.34912725 6.43845325 6.57835542 - 3 Si 14.0000 1.94006070 10.00533892 3.37655753 - 4 Si 14.0000 3.34792726 1.97994245 6.22273191 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19188435 9.29815858 8.72092409 - 7 Mg 12.0000 4.09610361 2.68712279 0.87836535 - 8 O 8.0000 0.10999352 8.31800180 1.61030198 - 9 O 8.0000 5.17799444 3.66727956 7.98898746 - 10 O 8.0000 3.46264414 7.28781450 3.37314960 - 11 O 8.0000 1.82534382 4.69746686 6.22613983 - 12 O 8.0000 0.51402137 5.97715636 9.51304988 - 13 O 8.0000 4.77396659 6.00812501 0.08623955 - 14 O 8.0000 1.25947527 2.18922329 2.37360717 - 15 O 8.0000 4.02851269 9.79605807 7.22568226 - 16 O 8.0000 4.56704032 11.37879369 3.52402107 - 17 O 8.0000 0.72094764 0.60648767 6.07526837 - 18 O 8.0000 0.09078733 7.81650704 5.59449737 - 19 O 8.0000 5.19720063 4.16877432 4.00479207 - 20 H 1.0000 5.50686084 9.36819955 4.82674492 - 21 H 1.0000 -0.21887288 2.61708181 4.77254451 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.899 beta= 98.341 gamma= 88.772 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:30 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.432 0.866 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.899 beta= 98.341 gamma= 88.772 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253219 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085095048E+03 -0.33995E-09 0.31667E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095048E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2433823889E+02 ( 0.50705E+00/electron) - hartree energy : 0.4595097262E+02 ( 0.95731E+00/electron) - exc-corr energy : -0.5249248885E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022749473E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473950076E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438357666E+03 ( -0.29966E+01/electron) - V_nl (planewave) : -0.3252282308E+01 ( -0.67756E-01/electron) - V_Coul (planewave) : 0.9190194523E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787066502E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348774543E+00 - - orbital energies: - 0.7097482E+00 ( 19.313eV) - 0.6123633E+00 ( 16.663eV) - 0.5820001E+00 ( 15.837eV) - 0.5678752E+00 ( 15.453eV) - 0.5609007E+00 ( 15.263eV) - 0.5500747E+00 ( 14.968eV) - 0.5477775E+00 ( 14.906eV) - 0.5407025E+00 ( 14.713eV) - 0.5335868E+00 ( 14.520eV) - 0.5173645E+00 ( 14.078eV) - 0.5092147E+00 ( 13.857eV) - 0.4907804E+00 ( 13.355eV) - 0.4715276E+00 ( 12.831eV) - 0.4671386E+00 ( 12.712eV) - 0.4639069E+00 ( 12.624eV) - 0.4332076E+00 ( 11.788eV) - 0.4269671E+00 ( 11.618eV) - 0.4260382E+00 ( 11.593eV) - 0.4036162E+00 ( 10.983eV) - 0.3899946E+00 ( 10.612eV) - 0.3620289E+00 ( 9.851eV) - 0.3549849E+00 ( 9.660eV) - 0.3354134E+00 ( 9.127eV) - 0.3291705E+00 ( 8.957eV) - 0.3206380E+00 ( 8.725eV) - 0.3196563E+00 ( 8.698eV) - 0.3145544E+00 ( 8.560eV) - 0.3013527E+00 ( 8.200eV) - 0.2770017E+00 ( 7.538eV) - 0.2382538E+00 ( 6.483eV) - 0.2091253E+00 ( 5.691eV) - 0.2031074E+00 ( 5.527eV) - 0.1864260E+00 ( 5.073eV) - 0.1855035E+00 ( 5.048eV) - 0.1683197E+00 ( 4.580eV) - 0.1560644E+00 ( 4.247eV) - -0.5348513E-01 ( -1.455eV) - -0.8711474E-01 ( -2.371eV) - -0.1124984E+00 ( -3.061eV) - -0.1272008E+00 ( -3.461eV) - -0.1335315E+00 ( -3.634eV) - -0.1460732E+00 ( -3.975eV) - -0.1740081E+00 ( -4.735eV) - -0.2293644E+00 ( -6.241eV) - -0.2474626E+00 ( -6.734eV) - -0.2844814E+00 ( -7.741eV) - -0.3046470E+00 ( -8.290eV) - -0.3973997E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095048E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00074 -0.00505 0.00217 ) - 2 Si ( 0.00074 0.00505 -0.00217 ) - 3 Si ( 0.00117 0.00187 0.00478 ) - 4 Si ( -0.00117 -0.00187 -0.00478 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00117 -0.00119 0.00030 ) - 7 Mg ( -0.00117 0.00119 -0.00030 ) - 8 O ( -0.01297 0.00968 -0.00487 ) - 9 O ( 0.01297 -0.00968 0.00487 ) - 10 O ( -0.00508 0.00180 0.00110 ) - 11 O ( 0.00508 -0.00180 -0.00110 ) - 12 O ( 0.00062 0.00941 0.00167 ) - 13 O ( -0.00062 -0.00941 -0.00167 ) - 14 O ( 0.00228 0.01533 -0.00723 ) - 15 O ( -0.00228 -0.01533 0.00723 ) - 16 O ( 0.00164 0.00193 0.00035 ) - 17 O ( -0.00164 -0.00193 -0.00035 ) - 18 O ( 0.00357 0.00498 -0.00246 ) - 19 O ( -0.00357 -0.00498 0.00246 ) - 20 H ( 0.00160 0.00532 -0.00016 ) - 21 H ( -0.00160 -0.00532 0.00016 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.410483E-01 - |F|/nion = 0.195468E-02 - max|Fatom|= 0.171023E-01 ( 0.879eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00042 0.00418 0.00466 ) - ( 0.00705 0.00172 -0.00172 ) - ( 0.00790 -0.00207 0.00584 ) - =================================================== - |S| = 0.13992E-01 - pressure = 0.238E-02 au - = 0.701E+00 Mbar - = 0.701E+02 GPa - = 0.692E+06 atm - - - dE/da = -0.00026 - dE/db = 0.00172 - dE/dc = 0.00492 - dE/dalpha = 0.02292 - dE/dbeta = -0.05335 - dE/dgamma = -0.04246 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220408E+00 - main loop : 0.554887E+01 - epilogue : 0.363979E-01 - total : 0.580568E+01 - cputime/step: 0.138722E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.334849E-01 0.837123E-02 - dot products : 0.334718E+00 0.836794E-01 - geodesic : 0.426397E-01 0.106599E-01 - ffm_dgemm : 0.139587E-01 0.348967E-02 - fmf_dgemm : 0.392766E-01 0.981915E-02 - m_diagonalize : 0.241184E-02 0.602961E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141699E-01 0.354248E-02 - local pseudopotentials : 0.487185E-02 0.121796E-02 - non-local pseudopotentials : 0.536146E+00 0.134037E+00 - hartree potentials : 0.595331E-03 0.148833E-03 - ion-ion interaction : 0.124074E+01 0.310184E+00 - structure factors : 0.314960E-01 0.787401E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.450480E-01 0.112620E-01 - queue fft : 0.184582E+00 0.461456E-01 - queue fft (serial) : 0.101477E+00 0.253693E-01 - queue fft (message passing): 0.684254E-01 0.171064E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:36 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 157 -208.50950481 -9.3D-06 0.16826 0.04860 0.00002 0.00007 8568.4 - ok ok - - Forcing step in negative mode 1 eval=-2.8D+03 grad=-4.3D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.4D+02 grad= 2.3D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.1D+02 grad= 2.1D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-8.9D+01 grad=-5.4D-02 step= 9.0D-03 - Forcing step in negative mode 5 eval=-7.8D+01 grad= 4.7D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979285563747 48.00000000000000 2.0714436252688984E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.117 0.000 > - a2=< 0.000 10.968 0.000 > - a3=< -1.473 0.904 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.010 0.573 -0.056 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.968 c= 9.744 - alpha= 84.674 beta= 98.601 gamma= 88.999 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64308041 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084970280E+03 -0.10631E-03 0.16731E-01 - 20 -0.2084972239E+03 -0.18367E-05 0.56294E-05 - 30 -0.2084972280E+03 -0.60278E-07 0.10389E-06 - 40 -0.2084972282E+03 -0.18442E-08 0.50361E-08 - 50 -0.2084972282E+03 -0.72441E-09 0.51687E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084972282E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2444322350E+02 ( 0.50923E+00/electron) - hartree energy : 0.4615296465E+02 ( 0.96152E+00/electron) - exc-corr energy : -0.5250964794E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2021715817E+03 ( -0.96272E+01/ion) - - kinetic (planewave) : 0.1474759564E+03 ( 0.30724E+01/electron) - V_local (planewave) : -0.1441731293E+03 ( -0.30036E+01/electron) - V_nl (planewave) : -0.3271790262E+01 ( -0.68162E-01/electron) - V_Coul (planewave) : 0.9230592930E+02 ( 0.19230E+01/electron) - V_xc. (planewave) : -0.6789374256E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8342562130E+00 - - orbital energies: - 0.7089044E+00 ( 19.290eV) - 0.6139583E+00 ( 16.707eV) - 0.5863801E+00 ( 15.956eV) - 0.5678403E+00 ( 15.452eV) - 0.5644075E+00 ( 15.358eV) - 0.5515403E+00 ( 15.008eV) - 0.5479776E+00 ( 14.911eV) - 0.5429979E+00 ( 14.776eV) - 0.5368307E+00 ( 14.608eV) - 0.5183120E+00 ( 14.104eV) - 0.5104094E+00 ( 13.889eV) - 0.4912075E+00 ( 13.367eV) - 0.4714448E+00 ( 12.829eV) - 0.4686995E+00 ( 12.754eV) - 0.4662772E+00 ( 12.688eV) - 0.4362178E+00 ( 11.870eV) - 0.4306327E+00 ( 11.718eV) - 0.4275440E+00 ( 11.634eV) - 0.4047198E+00 ( 11.013eV) - 0.3900674E+00 ( 10.614eV) - 0.3637066E+00 ( 9.897eV) - 0.3562384E+00 ( 9.694eV) - 0.3355158E+00 ( 9.130eV) - 0.3298462E+00 ( 8.976eV) - 0.3212284E+00 ( 8.741eV) - 0.3199077E+00 ( 8.705eV) - 0.3154651E+00 ( 8.584eV) - 0.3008934E+00 ( 8.188eV) - 0.2788382E+00 ( 7.588eV) - 0.2385874E+00 ( 6.492eV) - 0.2101733E+00 ( 5.719eV) - 0.2035040E+00 ( 5.538eV) - 0.1880612E+00 ( 5.117eV) - 0.1860086E+00 ( 5.062eV) - 0.1690360E+00 ( 4.600eV) - 0.1562027E+00 ( 4.251eV) - -0.5185383E-01 ( -1.411eV) - -0.8812208E-01 ( -2.398eV) - -0.1101530E+00 ( -2.997eV) - -0.1268210E+00 ( -3.451eV) - -0.1327171E+00 ( -3.611eV) - -0.1462125E+00 ( -3.979eV) - -0.1706612E+00 ( -4.644eV) - -0.2284959E+00 ( -6.218eV) - -0.2471946E+00 ( -6.727eV) - -0.2839854E+00 ( -7.728eV) - -0.3045894E+00 ( -8.288eV) - -0.3971643E+00 ( -10.807eV) - - Total PSPW energy : -0.2084972282E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310015E+01 - main loop : 0.143641E+02 - epilogue : 0.358560E-01 - total : 0.175001E+02 - cputime/step: 0.148083E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.119000E+00 0.122680E-02 - dot products : 0.264117E+01 0.272286E-01 - geodesic : 0.267307E+01 0.275574E-01 - ffm_dgemm : 0.522910E+00 0.539082E-02 - fmf_dgemm : 0.203706E+01 0.210006E-01 - m_diagonalize : 0.500231E-01 0.515702E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343208E+00 0.353823E-02 - local pseudopotentials : 0.617027E-03 0.636111E-05 - non-local pseudopotentials : 0.328090E+01 0.338237E-01 - hartree potentials : 0.135014E-01 0.139190E-03 - ion-ion interaction : 0.147754E+01 0.152324E-01 - structure factors : 0.110067E+00 0.113472E-02 - phase factors : 0.519753E-04 0.535827E-06 - masking and packing : 0.490244E+00 0.505406E-02 - queue fft : 0.450941E+01 0.464888E-01 - queue fft (serial) : 0.245883E+01 0.253488E-01 - queue fft (message passing): 0.170623E+01 0.175900E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:53 2011 <<< - Line search: - step= 0.90 grad=-7.2D-04 hess= 1.6D-02 energy= -208.497228 mode=bracket - new step= 0.02 predicted energy= -208.509513 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991381460890 47.99999999999999 8.6185391104720566E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.894 beta= 98.348 gamma= 88.778 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254579 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093253E+03 -0.10347E-03 0.15892E-01 - 20 -0.2085095150E+03 -0.17633E-05 0.54740E-05 - 30 -0.2085095190E+03 -0.59169E-07 0.10181E-06 - 40 -0.2085095192E+03 -0.18781E-08 0.49445E-08 - 50 -0.2085095192E+03 -0.73382E-09 0.50289E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095192E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2434083223E+02 ( 0.50710E+00/electron) - hartree energy : 0.4595620384E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249297274E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022724902E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473977686E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438447392E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3253289537E+01 ( -0.67777E-01/electron) - V_Coul (planewave) : 0.9191240768E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787131535E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348629531E+00 - - orbital energies: - 0.7097278E+00 ( 19.313eV) - 0.6124131E+00 ( 16.665eV) - 0.5821104E+00 ( 15.840eV) - 0.5678807E+00 ( 15.453eV) - 0.5609780E+00 ( 15.265eV) - 0.5501154E+00 ( 14.970eV) - 0.5477757E+00 ( 14.906eV) - 0.5407539E+00 ( 14.715eV) - 0.5336687E+00 ( 14.522eV) - 0.5173880E+00 ( 14.079eV) - 0.5092492E+00 ( 13.857eV) - 0.4908021E+00 ( 13.356eV) - 0.4715179E+00 ( 12.831eV) - 0.4671792E+00 ( 12.713eV) - 0.4639581E+00 ( 12.625eV) - 0.4332847E+00 ( 11.790eV) - 0.4270465E+00 ( 11.621eV) - 0.4260789E+00 ( 11.594eV) - 0.4036348E+00 ( 10.984eV) - 0.3899956E+00 ( 10.612eV) - 0.3620677E+00 ( 9.852eV) - 0.3550074E+00 ( 9.660eV) - 0.3354155E+00 ( 9.127eV) - 0.3291843E+00 ( 8.958eV) - 0.3206505E+00 ( 8.725eV) - 0.3196643E+00 ( 8.699eV) - 0.3145781E+00 ( 8.560eV) - 0.3013383E+00 ( 8.200eV) - 0.2770446E+00 ( 7.539eV) - 0.2382586E+00 ( 6.483eV) - 0.2091491E+00 ( 5.691eV) - 0.2031159E+00 ( 5.527eV) - 0.1864673E+00 ( 5.074eV) - 0.1855213E+00 ( 5.048eV) - 0.1683368E+00 ( 4.581eV) - 0.1560598E+00 ( 4.247eV) - -0.5344441E-01 ( -1.454eV) - -0.8713722E-01 ( -2.371eV) - -0.1124382E+00 ( -3.060eV) - -0.1271867E+00 ( -3.461eV) - -0.1335051E+00 ( -3.633eV) - -0.1460747E+00 ( -3.975eV) - -0.1739232E+00 ( -4.733eV) - -0.2293396E+00 ( -6.241eV) - -0.2474529E+00 ( -6.734eV) - -0.2844651E+00 ( -7.741eV) - -0.3046443E+00 ( -8.290eV) - -0.3973908E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095192E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308853E+01 - main loop : 0.144067E+02 - epilogue : 0.358381E-01 - total : 0.175311E+02 - cputime/step: 0.150070E+00 ( 96 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.116436E+00 0.121288E-02 - dot products : 0.264716E+01 0.275746E-01 - geodesic : 0.270314E+01 0.281577E-01 - ffm_dgemm : 0.523463E+00 0.545273E-02 - fmf_dgemm : 0.206658E+01 0.215268E-01 - m_diagonalize : 0.496497E-01 0.517185E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339616E+00 0.353766E-02 - local pseudopotentials : 0.593185E-03 0.617901E-05 - non-local pseudopotentials : 0.332058E+01 0.345893E-01 - hartree potentials : 0.134935E-01 0.140558E-03 - ion-ion interaction : 0.147753E+01 0.153910E-01 - structure factors : 0.110133E+00 0.114722E-02 - phase factors : 0.579357E-04 0.603497E-06 - masking and packing : 0.471163E+00 0.490795E-02 - queue fft : 0.448839E+01 0.467540E-01 - queue fft (serial) : 0.244216E+01 0.254391E-01 - queue fft (message passing): 0.170136E+01 0.177225E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:11 2011 <<< - - -------- - Step 158 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93842737 5.54665621 3.02090955 - 2 Si 14.0000 4.34855105 6.43872947 6.57813823 - 3 Si 14.0000 1.93975893 10.00543100 3.37646148 - 4 Si 14.0000 3.34721949 1.97995468 6.22258630 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19094104 9.29861996 8.72070031 - 7 Mg 12.0000 4.09603738 2.68676572 0.87834747 - 8 O 8.0000 0.10958552 8.31724814 1.61046098 - 9 O 8.0000 5.17739289 3.66813754 7.98858680 - 10 O 8.0000 3.46204056 7.28698802 3.37319394 - 11 O 8.0000 1.82493785 4.69839766 6.22585385 - 12 O 8.0000 0.51299677 5.97791590 9.51282094 - 13 O 8.0000 4.77398164 6.00746978 0.08622684 - 14 O 8.0000 1.25921200 2.18915702 2.37353130 - 15 O 8.0000 4.02776641 9.79622866 7.22551648 - 16 O 8.0000 4.56673603 11.37852513 3.52393432 - 17 O 8.0000 0.72024239 0.60686055 6.07511346 - 18 O 8.0000 0.09031418 7.81748721 5.59415906 - 19 O 8.0000 5.19666424 4.16789847 4.00488872 - 20 H 1.0000 5.50643996 9.36811451 4.82661416 - 21 H 1.0000 -0.21946155 2.61727117 4.77243363 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.867 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.894 beta= 98.348 gamma= 88.778 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:11 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.894 beta= 98.348 gamma= 88.778 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254579 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085095192E+03 -0.30023E-09 0.30052E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095192E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2434083130E+02 ( 0.50710E+00/electron) - hartree energy : 0.4595620286E+02 ( 0.95742E+00/electron) - exc-corr energy : -0.5249297259E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022724902E+03 ( -0.96320E+01/ion) - - kinetic (planewave) : 0.1473977673E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438447377E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3253288847E+01 ( -0.67777E-01/electron) - V_Coul (planewave) : 0.9191240571E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787131515E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348629579E+00 - - orbital energies: - 0.7097278E+00 ( 19.313eV) - 0.6124131E+00 ( 16.665eV) - 0.5821104E+00 ( 15.840eV) - 0.5678807E+00 ( 15.453eV) - 0.5609780E+00 ( 15.265eV) - 0.5501154E+00 ( 14.970eV) - 0.5477757E+00 ( 14.906eV) - 0.5407539E+00 ( 14.715eV) - 0.5336687E+00 ( 14.522eV) - 0.5173880E+00 ( 14.079eV) - 0.5092492E+00 ( 13.857eV) - 0.4908021E+00 ( 13.356eV) - 0.4715179E+00 ( 12.831eV) - 0.4671792E+00 ( 12.713eV) - 0.4639581E+00 ( 12.625eV) - 0.4332847E+00 ( 11.790eV) - 0.4270465E+00 ( 11.621eV) - 0.4260789E+00 ( 11.594eV) - 0.4036348E+00 ( 10.984eV) - 0.3899956E+00 ( 10.612eV) - 0.3620677E+00 ( 9.852eV) - 0.3550074E+00 ( 9.660eV) - 0.3354155E+00 ( 9.127eV) - 0.3291842E+00 ( 8.958eV) - 0.3206505E+00 ( 8.725eV) - 0.3196643E+00 ( 8.699eV) - 0.3145781E+00 ( 8.560eV) - 0.3013382E+00 ( 8.200eV) - 0.2770446E+00 ( 7.539eV) - 0.2382586E+00 ( 6.483eV) - 0.2091491E+00 ( 5.691eV) - 0.2031159E+00 ( 5.527eV) - 0.1864673E+00 ( 5.074eV) - 0.1855212E+00 ( 5.048eV) - 0.1683367E+00 ( 4.581eV) - 0.1560598E+00 ( 4.247eV) - -0.5344441E-01 ( -1.454eV) - -0.8713723E-01 ( -2.371eV) - -0.1124382E+00 ( -3.060eV) - -0.1271867E+00 ( -3.461eV) - -0.1335052E+00 ( -3.633eV) - -0.1460747E+00 ( -3.975eV) - -0.1739232E+00 ( -4.733eV) - -0.2293396E+00 ( -6.241eV) - -0.2474529E+00 ( -6.734eV) - -0.2844651E+00 ( -7.741eV) - -0.3046443E+00 ( -8.290eV) - -0.3973908E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095192E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00085 -0.00514 0.00218 ) - 2 Si ( 0.00085 0.00514 -0.00218 ) - 3 Si ( 0.00113 0.00153 0.00475 ) - 4 Si ( -0.00113 -0.00153 -0.00475 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00116 -0.00119 0.00038 ) - 7 Mg ( -0.00116 0.00119 -0.00038 ) - 8 O ( -0.01290 0.01043 -0.00507 ) - 9 O ( 0.01290 -0.01043 0.00507 ) - 10 O ( -0.00492 0.00260 0.00095 ) - 11 O ( 0.00492 -0.00260 -0.00095 ) - 12 O ( 0.00066 0.00939 0.00156 ) - 13 O ( -0.00066 -0.00939 -0.00156 ) - 14 O ( 0.00230 0.01537 -0.00722 ) - 15 O ( -0.00230 -0.01537 0.00722 ) - 16 O ( 0.00164 0.00174 0.00033 ) - 17 O ( -0.00164 -0.00174 -0.00033 ) - 18 O ( 0.00345 0.00431 -0.00228 ) - 19 O ( -0.00345 -0.00431 0.00228 ) - 20 H ( 0.00158 0.00532 -0.00021 ) - 21 H ( -0.00158 -0.00532 0.00021 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.412516E-01 - |F|/nion = 0.196436E-02 - max|Fatom|= 0.173443E-01 ( 0.892eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00049 0.00403 0.00447 ) - ( 0.00680 0.00169 -0.00162 ) - ( 0.00760 -0.00197 0.00569 ) - =================================================== - |S| = 0.13498E-01 - pressure = 0.229E-02 au - = 0.675E+00 Mbar - = 0.675E+02 GPa - = 0.666E+06 atm - - - dE/da = -0.00035 - dE/db = 0.00169 - dE/dc = 0.00480 - dE/dalpha = 0.02182 - dE/dbeta = -0.05130 - dE/dgamma = -0.04101 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224395E+00 - main loop : 0.554223E+01 - epilogue : 0.358100E-01 - total : 0.580243E+01 - cputime/step: 0.138556E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.331635E-01 0.829089E-02 - dot products : 0.331474E+00 0.828684E-01 - geodesic : 0.432141E-01 0.108035E-01 - ffm_dgemm : 0.137730E-01 0.344324E-02 - fmf_dgemm : 0.400589E-01 0.100147E-01 - m_diagonalize : 0.240016E-02 0.600040E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141740E-01 0.354350E-02 - local pseudopotentials : 0.482202E-02 0.120550E-02 - non-local pseudopotentials : 0.536094E+00 0.134024E+00 - hartree potentials : 0.604153E-03 0.151038E-03 - ion-ion interaction : 0.124256E+01 0.310641E+00 - structure factors : 0.313516E-01 0.783789E-02 - phase factors : 0.627041E-04 0.156760E-04 - masking and packing : 0.459721E-01 0.114930E-01 - queue fft : 0.186111E+00 0.465278E-01 - queue fft (serial) : 0.100758E+00 0.251894E-01 - queue fft (message passing): 0.710733E-01 0.177683E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:17 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 158 -208.50951916 -1.4D-05 0.16872 0.04887 0.00004 0.00019 8609.3 - ok ok - - Forcing step in negative mode 1 eval=-8.7D+02 grad=-4.0D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-4.6D+02 grad= 2.4D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-8.6D+01 grad=-5.2D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-7.3D+01 grad= 3.5D-03 step=-9.0D-03 - Forcing step in negative mode 5 eval=-1.8D+01 grad=-1.5D-02 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99961461350392 48.00000000000000 3.8538649607744446E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.086 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.504 0.941 9.581 > - reciprocal: b1=< 0.935 0.000 0.147 > - b2=< -0.007 0.573 -0.057 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.722 b= 10.967 c= 9.744 - alpha= 84.457 beta= 98.808 gamma= 89.266 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1613 waves 1613 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1613 waves 1613 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64333480 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084866094E+03 -0.11036E-03 0.20921E-01 - 20 -0.2084868068E+03 -0.18768E-05 0.60225E-05 - 30 -0.2084868122E+03 -0.12510E-06 0.34482E-06 - 40 -0.2084868126E+03 -0.65421E-08 0.64288E-08 - 50 -0.2084868126E+03 -0.75320E-09 0.73798E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084868126E+03 ( -0.99279E+01/ion) - total orbital energy: 0.2438774536E+02 ( 0.50808E+00/electron) - hartree energy : 0.4567594932E+02 ( 0.95158E+00/electron) - exc-corr energy : -0.5251824729E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2025834733E+03 ( -0.96468E+01/ion) - - kinetic (planewave) : 0.1474749022E+03 ( 0.30724E+01/electron) - V_local (planewave) : -0.1433126843E+03 ( -0.29857E+01/electron) - V_nl (planewave) : -0.3223259228E+01 ( -0.67151E-01/electron) - V_Coul (planewave) : 0.9135189863E+02 ( 0.19032E+01/electron) - V_xc. (planewave) : -0.6790311199E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8346312153E+00 - - orbital energies: - 0.7145969E+00 ( 19.445eV) - 0.6118263E+00 ( 16.649eV) - 0.5792045E+00 ( 15.761eV) - 0.5682309E+00 ( 15.462eV) - 0.5622616E+00 ( 15.300eV) - 0.5505676E+00 ( 14.982eV) - 0.5501035E+00 ( 14.969eV) - 0.5423985E+00 ( 14.760eV) - 0.5357197E+00 ( 14.578eV) - 0.5180643E+00 ( 14.097eV) - 0.5082700E+00 ( 13.831eV) - 0.4880239E+00 ( 13.280eV) - 0.4738251E+00 ( 12.894eV) - 0.4675352E+00 ( 12.722eV) - 0.4628303E+00 ( 12.594eV) - 0.4314755E+00 ( 11.741eV) - 0.4277084E+00 ( 11.639eV) - 0.4267520E+00 ( 11.613eV) - 0.4065707E+00 ( 11.063eV) - 0.3930240E+00 ( 10.695eV) - 0.3624049E+00 ( 9.862eV) - 0.3546886E+00 ( 9.652eV) - 0.3355895E+00 ( 9.132eV) - 0.3320659E+00 ( 9.036eV) - 0.3221245E+00 ( 8.766eV) - 0.3195206E+00 ( 8.695eV) - 0.3157036E+00 ( 8.591eV) - 0.3018289E+00 ( 8.213eV) - 0.2776849E+00 ( 7.556eV) - 0.2406298E+00 ( 6.548eV) - 0.2088481E+00 ( 5.683eV) - 0.2021397E+00 ( 5.501eV) - 0.1861815E+00 ( 5.066eV) - 0.1847654E+00 ( 5.028eV) - 0.1694536E+00 ( 4.611eV) - 0.1570916E+00 ( 4.275eV) - -0.5203232E-01 ( -1.416eV) - -0.8434362E-01 ( -2.295eV) - -0.1141002E+00 ( -3.105eV) - -0.1271715E+00 ( -3.461eV) - -0.1347646E+00 ( -3.667eV) - -0.1448816E+00 ( -3.942eV) - -0.1773305E+00 ( -4.825eV) - -0.2284436E+00 ( -6.216eV) - -0.2469629E+00 ( -6.720eV) - -0.2849111E+00 ( -7.753eV) - -0.3033977E+00 ( -8.256eV) - -0.3974975E+00 ( -10.817eV) - - Total PSPW energy : -0.2084868126E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309112E+01 - main loop : 0.162745E+02 - epilogue : 0.389800E-01 - total : 0.194046E+02 - cputime/step: 0.147950E+00 ( 110 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.133357E+00 0.121233E-02 - dot products : 0.304878E+01 0.277161E-01 - geodesic : 0.314743E+01 0.286130E-01 - ffm_dgemm : 0.584971E+00 0.531792E-02 - fmf_dgemm : 0.234015E+01 0.212741E-01 - m_diagonalize : 0.572817E-01 0.520743E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.389246E+00 0.353860E-02 - local pseudopotentials : 0.716925E-03 0.651750E-05 - non-local pseudopotentials : 0.375900E+01 0.341727E-01 - hartree potentials : 0.152209E-01 0.138372E-03 - ion-ion interaction : 0.147767E+01 0.134334E-01 - structure factors : 0.115977E+00 0.105433E-02 - phase factors : 0.588894E-04 0.535358E-06 - masking and packing : 0.539242E+00 0.490220E-02 - queue fft : 0.514394E+01 0.467631E-01 - queue fft (serial) : 0.279721E+01 0.254292E-01 - queue fft (message passing): 0.195177E+01 0.177434E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:36 2011 <<< - Line search: - step= 0.90 grad=-1.4D-03 hess= 3.0D-02 energy= -208.486813 mode=bracket - new step= 0.02 predicted energy= -208.509535 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986280118127 47.99999999999999 1.3719881872731321E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.869 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.883 beta= 98.359 gamma= 88.791 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64256525 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085059478E+03 -0.10728E-03 0.19848E-01 - 20 -0.2085061413E+03 -0.18315E-05 0.59509E-05 - 30 -0.2085061465E+03 -0.11190E-06 0.33178E-06 - 40 -0.2085061467E+03 -0.53551E-08 0.60472E-08 - 50 -0.2085061468E+03 -0.66863E-09 0.51268E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061468E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434197065E+02 ( 0.50712E+00/electron) - hartree energy : 0.4594595554E+02 ( 0.95721E+00/electron) - exc-corr energy : -0.5249302320E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022804794E+03 ( -0.96324E+01/ion) - - kinetic (planewave) : 0.1473913820E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438226774E+03 ( -0.29963E+01/electron) - V_nl (planewave) : -0.3247304313E+01 ( -0.67652E-01/electron) - V_Coul (planewave) : 0.9189191107E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6787134073E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348480738E+00 - - orbital energies: - 0.7099234E+00 ( 19.318eV) - 0.6123012E+00 ( 16.662eV) - 0.5820380E+00 ( 15.838eV) - 0.5678405E+00 ( 15.452eV) - 0.5609078E+00 ( 15.263eV) - 0.5501222E+00 ( 14.970eV) - 0.5479094E+00 ( 14.909eV) - 0.5408596E+00 ( 14.718eV) - 0.5336438E+00 ( 14.521eV) - 0.5175037E+00 ( 14.082eV) - 0.5092178E+00 ( 13.857eV) - 0.4907674E+00 ( 13.355eV) - 0.4715804E+00 ( 12.832eV) - 0.4671425E+00 ( 12.712eV) - 0.4640071E+00 ( 12.626eV) - 0.4331647E+00 ( 11.787eV) - 0.4271291E+00 ( 11.623eV) - 0.4260875E+00 ( 11.595eV) - 0.4037093E+00 ( 10.986eV) - 0.3900399E+00 ( 10.614eV) - 0.3620327E+00 ( 9.851eV) - 0.3549942E+00 ( 9.660eV) - 0.3354473E+00 ( 9.128eV) - 0.3292780E+00 ( 8.960eV) - 0.3206218E+00 ( 8.725eV) - 0.3197008E+00 ( 8.700eV) - 0.3146528E+00 ( 8.562eV) - 0.3014326E+00 ( 8.202eV) - 0.2770233E+00 ( 7.538eV) - 0.2383354E+00 ( 6.485eV) - 0.2092262E+00 ( 5.693eV) - 0.2031025E+00 ( 5.527eV) - 0.1864563E+00 ( 5.074eV) - 0.1855109E+00 ( 5.048eV) - 0.1683088E+00 ( 4.580eV) - 0.1561988E+00 ( 4.250eV) - -0.5341531E-01 ( -1.454eV) - -0.8705731E-01 ( -2.369eV) - -0.1125261E+00 ( -3.062eV) - -0.1271847E+00 ( -3.461eV) - -0.1335711E+00 ( -3.635eV) - -0.1460564E+00 ( -3.974eV) - -0.1740410E+00 ( -4.736eV) - -0.2293526E+00 ( -6.241eV) - -0.2474602E+00 ( -6.734eV) - -0.2845251E+00 ( -7.742eV) - -0.3046227E+00 ( -8.289eV) - -0.3974202E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061468E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309670E+01 - main loop : 0.160369E+02 - epilogue : 0.366361E-01 - total : 0.191702E+02 - cputime/step: 0.151291E+00 ( 106 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.128666E+00 0.121383E-02 - dot products : 0.298716E+01 0.281808E-01 - geodesic : 0.316398E+01 0.298489E-01 - ffm_dgemm : 0.584848E+00 0.551744E-02 - fmf_dgemm : 0.237786E+01 0.224326E-01 - m_diagonalize : 0.565135E-01 0.533147E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375415E+00 0.354165E-02 - local pseudopotentials : 0.617981E-03 0.583001E-05 - non-local pseudopotentials : 0.372429E+01 0.351348E-01 - hartree potentials : 0.148399E-01 0.139999E-03 - ion-ion interaction : 0.147730E+01 0.139368E-01 - structure factors : 0.115348E+00 0.108819E-02 - phase factors : 0.548363E-04 0.517323E-06 - masking and packing : 0.537841E+00 0.507397E-02 - queue fft : 0.501875E+01 0.473467E-01 - queue fft (serial) : 0.273404E+01 0.257928E-01 - queue fft (message passing): 0.189960E+01 0.179207E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:55 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.891 beta= 98.351 gamma= 88.781 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061190E+03 -0.38385E-07 0.77371E-05 - 20 -0.2085061190E+03 -0.74955E-09 0.23135E-08 - 30 -0.2085061190E+03 -0.55637E-09 0.47917E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061190E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434125363E+02 ( 0.50711E+00/electron) - hartree energy : 0.4595105382E+02 ( 0.95731E+00/electron) - exc-corr energy : -0.5249246956E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022744877E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473888900E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438319506E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247155078E+01 ( -0.67649E-01/electron) - V_Coul (planewave) : 0.9190210763E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787063838E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348501463E+00 - - orbital energies: - 0.7098341E+00 ( 19.316eV) - 0.6123036E+00 ( 16.662eV) - 0.5820976E+00 ( 15.840eV) - 0.5678430E+00 ( 15.452eV) - 0.5609274E+00 ( 15.264eV) - 0.5500904E+00 ( 14.969eV) - 0.5478702E+00 ( 14.908eV) - 0.5408327E+00 ( 14.717eV) - 0.5336099E+00 ( 14.520eV) - 0.5174871E+00 ( 14.082eV) - 0.5092256E+00 ( 13.857eV) - 0.4908054E+00 ( 13.356eV) - 0.4715575E+00 ( 12.832eV) - 0.4671369E+00 ( 12.712eV) - 0.4640174E+00 ( 12.627eV) - 0.4332054E+00 ( 11.788eV) - 0.4271316E+00 ( 11.623eV) - 0.4260797E+00 ( 11.594eV) - 0.4036631E+00 ( 10.984eV) - 0.3899841E+00 ( 10.612eV) - 0.3620374E+00 ( 9.852eV) - 0.3550154E+00 ( 9.661eV) - 0.3354472E+00 ( 9.128eV) - 0.3292241E+00 ( 8.959eV) - 0.3205987E+00 ( 8.724eV) - 0.3197032E+00 ( 8.700eV) - 0.3146302E+00 ( 8.562eV) - 0.3014264E+00 ( 8.202eV) - 0.2770178E+00 ( 7.538eV) - 0.2382928E+00 ( 6.484eV) - 0.2092338E+00 ( 5.694eV) - 0.2031214E+00 ( 5.527eV) - 0.1864584E+00 ( 5.074eV) - 0.1855232E+00 ( 5.048eV) - 0.1682920E+00 ( 4.579eV) - 0.1561847E+00 ( 4.250eV) - -0.5344166E-01 ( -1.454eV) - -0.8711298E-01 ( -2.370eV) - -0.1124935E+00 ( -3.061eV) - -0.1271920E+00 ( -3.461eV) - -0.1335519E+00 ( -3.634eV) - -0.1460809E+00 ( -3.975eV) - -0.1739774E+00 ( -4.734eV) - -0.2293712E+00 ( -6.242eV) - -0.2474713E+00 ( -6.734eV) - -0.2845212E+00 ( -7.742eV) - -0.3046475E+00 ( -8.290eV) - -0.3974211E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061190E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306952E+01 - main loop : 0.773652E+01 - epilogue : 0.362611E-01 - total : 0.108423E+02 - cputime/step: 0.151696E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.625718E-01 0.122690E-02 - dot products : 0.138375E+01 0.271324E-01 - geodesic : 0.125960E+01 0.246980E-01 - ffm_dgemm : 0.251416E+00 0.492973E-02 - fmf_dgemm : 0.105191E+01 0.206257E-01 - m_diagonalize : 0.253732E-01 0.497514E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.181005E+00 0.354912E-02 - local pseudopotentials : 0.591040E-03 0.115890E-04 - non-local pseudopotentials : 0.193024E+01 0.378478E-01 - hartree potentials : 0.723958E-02 0.141953E-03 - ion-ion interaction : 0.886438E+00 0.173811E-01 - structure factors : 0.652385E-01 0.127919E-02 - phase factors : 0.610352E-04 0.119677E-05 - masking and packing : 0.252931E+00 0.495942E-02 - queue fft : 0.235771E+01 0.462296E-01 - queue fft (serial) : 0.129401E+01 0.253727E-01 - queue fft (message passing): 0.879394E+00 0.172430E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.897 beta= 98.345 gamma= 88.775 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254093 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085095109E+03 -0.11257E-06 0.86917E-05 - 20 -0.2085095111E+03 -0.43834E-08 0.59385E-08 - 30 -0.2085095112E+03 -0.95916E-09 0.17562E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095112E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2434058344E+02 ( 0.50710E+00/electron) - hartree energy : 0.4595789465E+02 ( 0.95746E+00/electron) - exc-corr energy : -0.5249278687E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022704925E+03 ( -0.96319E+01/ion) - - kinetic (planewave) : 0.1473969310E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438478175E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3253239976E+01 ( -0.67776E-01/electron) - V_Coul (planewave) : 0.9191578930E+02 ( 0.19149E+01/electron) - V_xc. (planewave) : -0.6787107943E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348637026E+00 - - orbital energies: - 0.7096982E+00 ( 19.312eV) - 0.6124138E+00 ( 16.665eV) - 0.5821308E+00 ( 15.841eV) - 0.5678814E+00 ( 15.453eV) - 0.5609850E+00 ( 15.265eV) - 0.5501040E+00 ( 14.969eV) - 0.5477624E+00 ( 14.905eV) - 0.5407444E+00 ( 14.715eV) - 0.5336576E+00 ( 14.522eV) - 0.5173825E+00 ( 14.079eV) - 0.5092517E+00 ( 13.858eV) - 0.4908147E+00 ( 13.356eV) - 0.4715107E+00 ( 12.831eV) - 0.4671774E+00 ( 12.713eV) - 0.4639603E+00 ( 12.625eV) - 0.4332983E+00 ( 11.791eV) - 0.4270471E+00 ( 11.621eV) - 0.4260761E+00 ( 11.594eV) - 0.4036191E+00 ( 10.983eV) - 0.3899769E+00 ( 10.612eV) - 0.3620695E+00 ( 9.852eV) - 0.3550146E+00 ( 9.661eV) - 0.3354156E+00 ( 9.127eV) - 0.3291661E+00 ( 8.957eV) - 0.3206428E+00 ( 8.725eV) - 0.3196650E+00 ( 8.699eV) - 0.3145706E+00 ( 8.560eV) - 0.3013361E+00 ( 8.200eV) - 0.2770425E+00 ( 7.539eV) - 0.2382439E+00 ( 6.483eV) - 0.2091517E+00 ( 5.691eV) - 0.2031220E+00 ( 5.527eV) - 0.1864679E+00 ( 5.074eV) - 0.1855248E+00 ( 5.048eV) - 0.1683312E+00 ( 4.581eV) - 0.1560553E+00 ( 4.247eV) - -0.5345290E-01 ( -1.455eV) - -0.8715621E-01 ( -2.372eV) - -0.1124270E+00 ( -3.059eV) - -0.1271896E+00 ( -3.461eV) - -0.1334988E+00 ( -3.633eV) - -0.1460833E+00 ( -3.975eV) - -0.1739016E+00 ( -4.732eV) - -0.2293459E+00 ( -6.241eV) - -0.2474571E+00 ( -6.734eV) - -0.2844639E+00 ( -7.741eV) - -0.3046526E+00 ( -8.290eV) - -0.3973912E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095112E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307870E+01 - main loop : 0.902585E+01 - epilogue : 0.357840E-01 - total : 0.121403E+02 - cputime/step: 0.150431E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.732665E-01 0.122111E-02 - dot products : 0.168848E+01 0.281413E-01 - geodesic : 0.170515E+01 0.284191E-01 - ffm_dgemm : 0.314023E+00 0.523371E-02 - fmf_dgemm : 0.125609E+01 0.209348E-01 - m_diagonalize : 0.306931E-01 0.511551E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212186E+00 0.353643E-02 - local pseudopotentials : 0.601053E-03 0.100176E-04 - non-local pseudopotentials : 0.211105E+01 0.351841E-01 - hartree potentials : 0.854206E-02 0.142368E-03 - ion-ion interaction : 0.886082E+00 0.147680E-01 - structure factors : 0.681753E-01 0.113626E-02 - phase factors : 0.550747E-04 0.917912E-06 - masking and packing : 0.296156E+00 0.493593E-02 - queue fft : 0.278261E+01 0.463769E-01 - queue fft (serial) : 0.151924E+01 0.253206E-01 - queue fft (message passing): 0.104888E+01 0.174813E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996157154623 48.00000000000000 3.8428453770222859E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.891 beta= 98.351 gamma= 88.781 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061218E+03 -0.86802E-07 0.75536E-05 - 20 -0.2085061220E+03 -0.30919E-08 0.44301E-08 - 30 -0.2085061220E+03 -0.75727E-09 0.96508E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061220E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434129759E+02 ( 0.50711E+00/electron) - hartree energy : 0.4595094022E+02 ( 0.95731E+00/electron) - exc-corr energy : -0.5249246704E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022746470E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473888775E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438316516E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247174122E+01 ( -0.67649E-01/electron) - V_Coul (planewave) : 0.9190188043E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787063463E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348498340E+00 - - orbital energies: - 0.7098321E+00 ( 19.316eV) - 0.6123035E+00 ( 16.662eV) - 0.5821003E+00 ( 15.840eV) - 0.5678431E+00 ( 15.452eV) - 0.5609294E+00 ( 15.264eV) - 0.5500895E+00 ( 14.969eV) - 0.5478689E+00 ( 14.908eV) - 0.5408363E+00 ( 14.717eV) - 0.5336111E+00 ( 14.520eV) - 0.5174871E+00 ( 14.082eV) - 0.5092271E+00 ( 13.857eV) - 0.4908085E+00 ( 13.356eV) - 0.4715523E+00 ( 12.832eV) - 0.4671385E+00 ( 12.712eV) - 0.4640212E+00 ( 12.627eV) - 0.4332077E+00 ( 11.788eV) - 0.4271307E+00 ( 11.623eV) - 0.4260799E+00 ( 11.594eV) - 0.4036633E+00 ( 10.984eV) - 0.3899814E+00 ( 10.612eV) - 0.3620395E+00 ( 9.852eV) - 0.3550180E+00 ( 9.661eV) - 0.3354479E+00 ( 9.128eV) - 0.3292224E+00 ( 8.959eV) - 0.3205987E+00 ( 8.724eV) - 0.3197039E+00 ( 8.700eV) - 0.3146309E+00 ( 8.562eV) - 0.3014259E+00 ( 8.202eV) - 0.2770172E+00 ( 7.538eV) - 0.2382921E+00 ( 6.484eV) - 0.2092351E+00 ( 5.694eV) - 0.2031224E+00 ( 5.527eV) - 0.1864603E+00 ( 5.074eV) - 0.1855234E+00 ( 5.048eV) - 0.1682901E+00 ( 4.579eV) - 0.1561844E+00 ( 4.250eV) - -0.5344113E-01 ( -1.454eV) - -0.8711743E-01 ( -2.371eV) - -0.1124914E+00 ( -3.061eV) - -0.1271906E+00 ( -3.461eV) - -0.1335510E+00 ( -3.634eV) - -0.1460790E+00 ( -3.975eV) - -0.1739731E+00 ( -4.734eV) - -0.2293699E+00 ( -6.242eV) - -0.2474687E+00 ( -6.734eV) - -0.2845229E+00 ( -7.742eV) - -0.3046498E+00 ( -8.290eV) - -0.3974203E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061220E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309910E+01 - main loop : 0.870938E+01 - epilogue : 0.362210E-01 - total : 0.118447E+02 - cputime/step: 0.150162E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.711198E-01 0.122620E-02 - dot products : 0.155885E+01 0.268766E-01 - geodesic : 0.153521E+01 0.264691E-01 - ffm_dgemm : 0.303968E+00 0.524082E-02 - fmf_dgemm : 0.124599E+01 0.214826E-01 - m_diagonalize : 0.299256E-01 0.515958E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205409E+00 0.354154E-02 - local pseudopotentials : 0.627995E-03 0.108275E-04 - non-local pseudopotentials : 0.206479E+01 0.355998E-01 - hartree potentials : 0.801134E-02 0.138127E-03 - ion-ion interaction : 0.886889E+00 0.152912E-01 - structure factors : 0.669696E-01 0.115465E-02 - phase factors : 0.526905E-04 0.908457E-06 - masking and packing : 0.299067E+00 0.515632E-02 - queue fft : 0.273949E+01 0.472327E-01 - queue fft (serial) : 0.149589E+01 0.257913E-01 - queue fft (message passing): 0.103502E+01 0.178451E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:30 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.891 beta= 98.351 gamma= 88.781 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061279E+03 -0.98809E-09 0.24827E-06 - 20 -0.2085061279E+03 -0.65744E-09 0.47376E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061279E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434136061E+02 ( 0.50711E+00/electron) - hartree energy : 0.4595068738E+02 ( 0.95731E+00/electron) - exc-corr energy : -0.5249245937E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022749654E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473888515E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438310121E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247229961E+01 ( -0.67651E-01/electron) - V_Coul (planewave) : 0.9190137476E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787062358E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348493773E+00 - - orbital energies: - 0.7098289E+00 ( 19.316eV) - 0.6123027E+00 ( 16.662eV) - 0.5821073E+00 ( 15.840eV) - 0.5678425E+00 ( 15.452eV) - 0.5609329E+00 ( 15.264eV) - 0.5500858E+00 ( 14.969eV) - 0.5478654E+00 ( 14.908eV) - 0.5408415E+00 ( 14.717eV) - 0.5336130E+00 ( 14.520eV) - 0.5174887E+00 ( 14.082eV) - 0.5092294E+00 ( 13.857eV) - 0.4908153E+00 ( 13.356eV) - 0.4715417E+00 ( 12.831eV) - 0.4671424E+00 ( 12.712eV) - 0.4640281E+00 ( 12.627eV) - 0.4332129E+00 ( 11.788eV) - 0.4271296E+00 ( 11.623eV) - 0.4260797E+00 ( 11.594eV) - 0.4036616E+00 ( 10.984eV) - 0.3899752E+00 ( 10.612eV) - 0.3620447E+00 ( 9.852eV) - 0.3550241E+00 ( 9.661eV) - 0.3354501E+00 ( 9.128eV) - 0.3292184E+00 ( 8.959eV) - 0.3205984E+00 ( 8.724eV) - 0.3197059E+00 ( 8.700eV) - 0.3146321E+00 ( 8.562eV) - 0.3014238E+00 ( 8.202eV) - 0.2770156E+00 ( 7.538eV) - 0.2382891E+00 ( 6.484eV) - 0.2092375E+00 ( 5.694eV) - 0.2031244E+00 ( 5.527eV) - 0.1864643E+00 ( 5.074eV) - 0.1855226E+00 ( 5.048eV) - 0.1682861E+00 ( 4.579eV) - 0.1561834E+00 ( 4.250eV) - -0.5344139E-01 ( -1.454eV) - -0.8712816E-01 ( -2.371eV) - -0.1124856E+00 ( -3.061eV) - -0.1271893E+00 ( -3.461eV) - -0.1335482E+00 ( -3.634eV) - -0.1460772E+00 ( -3.975eV) - -0.1739622E+00 ( -4.734eV) - -0.2293672E+00 ( -6.241eV) - -0.2474648E+00 ( -6.734eV) - -0.2845254E+00 ( -7.742eV) - -0.3046566E+00 ( -8.290eV) - -0.3974190E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061279E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220726E+00 - main loop : 0.429213E+01 - epilogue : 0.393062E-01 - total : 0.455216E+01 - cputime/step: 0.158968E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.344632E-01 0.127641E-02 - dot products : 0.731725E+00 0.271009E-01 - geodesic : 0.680814E+00 0.252153E-01 - ffm_dgemm : 0.133143E+00 0.493124E-02 - fmf_dgemm : 0.544877E+00 0.201806E-01 - m_diagonalize : 0.136003E-01 0.503717E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.955238E-01 0.353792E-02 - local pseudopotentials : 0.538111E-03 0.199300E-04 - non-local pseudopotentials : 0.100204E+01 0.371127E-01 - hartree potentials : 0.375867E-02 0.139210E-03 - ion-ion interaction : 0.590960E+00 0.218874E-01 - structure factors : 0.389302E-01 0.144186E-02 - phase factors : 0.679493E-04 0.251664E-05 - masking and packing : 0.146669E+00 0.543219E-02 - queue fft : 0.127894E+01 0.473681E-01 - queue fft (serial) : 0.697885E+00 0.258476E-01 - queue fft (message passing): 0.482760E+00 0.178800E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:35 2011 <<< -warning: line search wanted E= -208.509535 found E= -208.506147 Giving up search, set alpha= 0.00 - - -------- - Step 159 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93837839 5.54672996 3.02088913 - 2 Si 14.0000 4.34837708 6.43868453 6.57810302 - 3 Si 14.0000 1.93968864 10.00541873 3.37645960 - 4 Si 14.0000 3.34706682 1.97999576 6.22253255 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19072071 9.29874020 8.72065021 - 7 Mg 12.0000 4.09603476 2.68667429 0.87834194 - 8 O 8.0000 0.10957925 8.31738257 1.61044724 - 9 O 8.0000 5.17717621 3.66803193 7.98854491 - 10 O 8.0000 3.46201320 7.28702393 3.37315520 - 11 O 8.0000 1.82474226 4.69839057 6.22583695 - 12 O 8.0000 0.51276378 5.97807674 9.51277455 - 13 O 8.0000 4.77399169 6.00733776 0.08621761 - 14 O 8.0000 1.25915247 2.18919642 2.37350908 - 15 O 8.0000 4.02760299 9.79621808 7.22548307 - 16 O 8.0000 4.56663233 11.37845294 3.52392040 - 17 O 8.0000 0.72012314 0.60696156 6.07507176 - 18 O 8.0000 0.09015504 7.81751656 5.59413222 - 19 O 8.0000 5.19660042 4.16789794 4.00485993 - 20 H 1.0000 5.50631045 9.36801831 4.82659792 - 21 H 1.0000 -0.21955498 2.61739618 4.77239423 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.892 beta= 98.349 gamma= 88.780 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.892 beta= 98.349 gamma= 88.780 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254822 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085095228E+03 -0.86376E-07 0.56013E-05 - 20 -0.2085095230E+03 -0.30632E-08 0.50403E-08 - 30 -0.2085095230E+03 -0.96796E-09 0.72070E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095230E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2434093788E+02 ( 0.50710E+00/electron) - hartree energy : 0.4595533863E+02 ( 0.95740E+00/electron) - exc-corr energy : -0.5249306298E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022734889E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473981760E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438431664E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3253319286E+01 ( -0.67777E-01/electron) - V_Coul (planewave) : 0.9191067727E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787142966E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348626927E+00 - - orbital energies: - 0.7097430E+00 ( 19.313eV) - 0.6124124E+00 ( 16.665eV) - 0.5821009E+00 ( 15.840eV) - 0.5678800E+00 ( 15.453eV) - 0.5609743E+00 ( 15.265eV) - 0.5501205E+00 ( 14.970eV) - 0.5477821E+00 ( 14.906eV) - 0.5407575E+00 ( 14.715eV) - 0.5336744E+00 ( 14.522eV) - 0.5173910E+00 ( 14.079eV) - 0.5092477E+00 ( 13.857eV) - 0.4907958E+00 ( 13.355eV) - 0.4715212E+00 ( 12.831eV) - 0.4671803E+00 ( 12.713eV) - 0.4639563E+00 ( 12.625eV) - 0.4332779E+00 ( 11.790eV) - 0.4270460E+00 ( 11.621eV) - 0.4260800E+00 ( 11.594eV) - 0.4036420E+00 ( 10.984eV) - 0.3900047E+00 ( 10.613eV) - 0.3620671E+00 ( 9.852eV) - 0.3550041E+00 ( 9.660eV) - 0.3354157E+00 ( 9.127eV) - 0.3291929E+00 ( 8.958eV) - 0.3206542E+00 ( 8.726eV) - 0.3196640E+00 ( 8.699eV) - 0.3145819E+00 ( 8.560eV) - 0.3013390E+00 ( 8.200eV) - 0.2770452E+00 ( 7.539eV) - 0.2382650E+00 ( 6.484eV) - 0.2091477E+00 ( 5.691eV) - 0.2031126E+00 ( 5.527eV) - 0.1864669E+00 ( 5.074eV) - 0.1855187E+00 ( 5.048eV) - 0.1683396E+00 ( 4.581eV) - 0.1560623E+00 ( 4.247eV) - -0.5343988E-01 ( -1.454eV) - -0.8712851E-01 ( -2.371eV) - -0.1124434E+00 ( -3.060eV) - -0.1271860E+00 ( -3.461eV) - -0.1335083E+00 ( -3.633eV) - -0.1460713E+00 ( -3.975eV) - -0.1739333E+00 ( -4.733eV) - -0.2293366E+00 ( -6.241eV) - -0.2474517E+00 ( -6.734eV) - -0.2844657E+00 ( -7.741eV) - -0.3046405E+00 ( -8.290eV) - -0.3973908E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095230E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00085 -0.00515 0.00217 ) - 2 Si ( 0.00085 0.00515 -0.00217 ) - 3 Si ( 0.00113 0.00156 0.00477 ) - 4 Si ( -0.00113 -0.00156 -0.00477 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00116 -0.00117 0.00039 ) - 7 Mg ( -0.00116 0.00117 -0.00039 ) - 8 O ( -0.01292 0.01031 -0.00505 ) - 9 O ( 0.01292 -0.01031 0.00505 ) - 10 O ( -0.00494 0.00250 0.00096 ) - 11 O ( 0.00494 -0.00250 -0.00096 ) - 12 O ( 0.00065 0.00941 0.00157 ) - 13 O ( -0.00065 -0.00941 -0.00157 ) - 14 O ( 0.00229 0.01538 -0.00720 ) - 15 O ( -0.00229 -0.01538 0.00720 ) - 16 O ( 0.00165 0.00175 0.00033 ) - 17 O ( -0.00165 -0.00175 -0.00033 ) - 18 O ( 0.00348 0.00439 -0.00228 ) - 19 O ( -0.00348 -0.00439 0.00228 ) - 20 H ( 0.00158 0.00532 -0.00020 ) - 21 H ( -0.00158 -0.00532 0.00020 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.412315E-01 - |F|/nion = 0.196340E-02 - max|Fatom|= 0.172811E-01 ( 0.889eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00051 0.00399 0.00442 ) - ( 0.00673 0.00166 -0.00158 ) - ( 0.00753 -0.00193 0.00566 ) - =================================================== - |S| = 0.13368E-01 - pressure = 0.227E-02 au - = 0.668E+00 Mbar - = 0.668E+02 GPa - = 0.659E+06 atm - - - dE/da = -0.00037 - dE/db = 0.00166 - dE/dc = 0.00478 - dE/dalpha = 0.02139 - dE/dbeta = -0.05082 - dE/dgamma = -0.04060 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308393E+01 - main loop : 0.129728E+02 - epilogue : 0.354249E-01 - total : 0.160921E+02 - cputime/step: 0.235869E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.943396E-01 0.171527E-02 - dot products : 0.173029E+01 0.314599E-01 - geodesic : 0.158033E+01 0.287333E-01 - ffm_dgemm : 0.296578E+00 0.539233E-02 - fmf_dgemm : 0.117489E+01 0.213616E-01 - m_diagonalize : 0.288229E-01 0.524053E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194694E+00 0.353989E-02 - local pseudopotentials : 0.484300E-02 0.880545E-04 - non-local pseudopotentials : 0.219709E+01 0.399470E-01 - hartree potentials : 0.755930E-02 0.137442E-03 - ion-ion interaction : 0.183183E+01 0.333060E-01 - structure factors : 0.799501E-01 0.145364E-02 - phase factors : 0.581741E-04 0.105771E-05 - masking and packing : 0.302489E+00 0.549980E-02 - queue fft : 0.259969E+01 0.472672E-01 - queue fft (serial) : 0.140464E+01 0.255390E-01 - queue fft (message passing): 0.100069E+01 0.181944E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:51 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 159 -208.50952301 -3.9D-06 0.16882 0.04882 0.00001 0.00003 8703.4 - ok ok - - Forcing step in negative mode 1 eval=-3.6D+02 grad=-4.9D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-3.2D+02 grad=-4.5D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-7.9D+01 grad=-5.1D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-7.0D+01 grad= 3.8D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:08:02 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -203874,7 +143460,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964261286370 48.00000000000001 3.5738713629740460E-004 + 47.99986728902912 48.00000000000000 1.3271097088107808E-004 number of processors used: 1 processor grid : 1 x 1 @@ -203931,3372 +143517,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.722 0.058 0.000 > + lattice: a1=< 6.719 0.125 0.000 > a2=< 0.000 10.966 0.000 > - a3=< -1.510 0.845 9.589 > - reciprocal: b1=< 0.935 0.000 0.147 > - b2=< -0.005 0.573 -0.051 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.966 c= 9.744 - alpha= 85.027 beta= 98.872 gamma= 89.508 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64283575 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084954312E+03 -0.44983E-04 0.28308E-02 - 20 -0.2084955180E+03 -0.94400E-06 0.25480E-05 - 30 -0.2084955203E+03 -0.34667E-07 0.54516E-07 - 40 -0.2084955204E+03 -0.11665E-08 0.15819E-08 - 50 -0.2084955204E+03 -0.83226E-09 0.46760E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084955204E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2439189980E+02 ( 0.50816E+00/electron) - hartree energy : 0.4594672837E+02 ( 0.95722E+00/electron) - exc-corr energy : -0.5251024151E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2023247287E+03 ( -0.96345E+01/ion) - - kinetic (planewave) : 0.1474615328E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1438241509E+03 ( -0.29963E+01/electron) - V_nl (planewave) : -0.3244660421E+01 ( -0.67597E-01/electron) - V_Coul (planewave) : 0.9189345674E+02 ( 0.19144E+01/electron) - V_xc. (planewave) : -0.6789427842E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8345880493E+00 - - orbital energies: - 0.7131015E+00 ( 19.405eV) - 0.6114456E+00 ( 16.638eV) - 0.5823463E+00 ( 15.847eV) - 0.5664109E+00 ( 15.413eV) - 0.5628066E+00 ( 15.315eV) - 0.5514286E+00 ( 15.005eV) - 0.5469226E+00 ( 14.883eV) - 0.5432329E+00 ( 14.782eV) - 0.5374633E+00 ( 14.625eV) - 0.5170729E+00 ( 14.070eV) - 0.5090444E+00 ( 13.852eV) - 0.4890266E+00 ( 13.307eV) - 0.4732436E+00 ( 12.878eV) - 0.4682255E+00 ( 12.741eV) - 0.4645293E+00 ( 12.641eV) - 0.4337078E+00 ( 11.802eV) - 0.4287534E+00 ( 11.667eV) - 0.4261764E+00 ( 11.597eV) - 0.4064326E+00 ( 11.060eV) - 0.3915338E+00 ( 10.654eV) - 0.3624661E+00 ( 9.863eV) - 0.3555887E+00 ( 9.676eV) - 0.3348113E+00 ( 9.111eV) - 0.3305307E+00 ( 8.994eV) - 0.3222500E+00 ( 8.769eV) - 0.3194944E+00 ( 8.694eV) - 0.3159892E+00 ( 8.599eV) - 0.3017792E+00 ( 8.212eV) - 0.2778835E+00 ( 7.562eV) - 0.2395569E+00 ( 6.519eV) - 0.2092790E+00 ( 5.695eV) - 0.2016090E+00 ( 5.486eV) - 0.1863945E+00 ( 5.072eV) - 0.1846079E+00 ( 5.023eV) - 0.1694774E+00 ( 4.612eV) - 0.1564517E+00 ( 4.257eV) - -0.5165332E-01 ( -1.406eV) - -0.8753060E-01 ( -2.382eV) - -0.1134036E+00 ( -3.086eV) - -0.1270869E+00 ( -3.458eV) - -0.1343002E+00 ( -3.655eV) - -0.1448310E+00 ( -3.941eV) - -0.1744233E+00 ( -4.746eV) - -0.2287407E+00 ( -6.224eV) - -0.2467052E+00 ( -6.713eV) - -0.2845669E+00 ( -7.744eV) - -0.3045249E+00 ( -8.287eV) - -0.3973576E+00 ( -10.813eV) - - Total PSPW energy : -0.2084955204E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309081E+01 - main loop : 0.144301E+02 - epilogue : 0.359528E-01 - total : 0.175569E+02 - cputime/step: 0.148764E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119270E+00 0.122958E-02 - dot products : 0.265370E+01 0.273577E-01 - geodesic : 0.258635E+01 0.266634E-01 - ffm_dgemm : 0.500708E+00 0.516194E-02 - fmf_dgemm : 0.199805E+01 0.205984E-01 - m_diagonalize : 0.488858E-01 0.503978E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343808E+00 0.354442E-02 - local pseudopotentials : 0.633001E-03 0.652579E-05 - non-local pseudopotentials : 0.341243E+01 0.351797E-01 - hartree potentials : 0.134034E-01 0.138180E-03 - ion-ion interaction : 0.147753E+01 0.152323E-01 - structure factors : 0.110667E+00 0.114090E-02 - phase factors : 0.610352E-04 0.629228E-06 - masking and packing : 0.483998E+00 0.498967E-02 - queue fft : 0.456352E+01 0.470466E-01 - queue fft (serial) : 0.247577E+01 0.255234E-01 - queue fft (message passing): 0.173841E+01 0.179217E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:08 2011 <<< - Line search: - step= 1.00 grad=-1.1D-03 hess= 1.5D-02 energy= -208.495520 mode=bracket - new step= 0.04 predicted energy= -208.509543 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99972960817654 48.00000000000000 2.7039182346300095E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.140 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.436 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.053 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.974 c= 9.744 - alpha= 84.897 beta= 98.368 gamma= 88.806 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255733 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085060714E+03 -0.42354E-04 0.26870E-02 - 20 -0.2085061527E+03 -0.87359E-06 0.23943E-05 - 30 -0.2085061548E+03 -0.32875E-07 0.50841E-07 - 40 -0.2085061549E+03 -0.88740E-09 0.15945E-08 - 50 -0.2085061549E+03 -0.73163E-09 0.40218E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061549E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434264225E+02 ( 0.50714E+00/electron) - hartree energy : 0.4595194975E+02 ( 0.95733E+00/electron) - exc-corr energy : -0.5249303985E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022752117E+03 ( -0.96322E+01/ion) - - kinetic (planewave) : 0.1473916738E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438340079E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247519014E+01 ( -0.67657E-01/electron) - V_Coul (planewave) : 0.9190389950E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6787140412E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348438442E+00 - - orbital energies: - 0.7099354E+00 ( 19.318eV) - 0.6122950E+00 ( 16.662eV) - 0.5821330E+00 ( 15.841eV) - 0.5677968E+00 ( 15.451eV) - 0.5609745E+00 ( 15.265eV) - 0.5501404E+00 ( 14.970eV) - 0.5478343E+00 ( 14.907eV) - 0.5408893E+00 ( 14.718eV) - 0.5337022E+00 ( 14.523eV) - 0.5174715E+00 ( 14.081eV) - 0.5092220E+00 ( 13.857eV) - 0.4907625E+00 ( 13.354eV) - 0.4715514E+00 ( 12.832eV) - 0.4671725E+00 ( 12.713eV) - 0.4640701E+00 ( 12.628eV) - 0.4332214E+00 ( 11.789eV) - 0.4271771E+00 ( 11.624eV) - 0.4260820E+00 ( 11.594eV) - 0.4037483E+00 ( 10.987eV) - 0.3900194E+00 ( 10.613eV) - 0.3620572E+00 ( 9.852eV) - 0.3550367E+00 ( 9.661eV) - 0.3354041E+00 ( 9.127eV) - 0.3292521E+00 ( 8.959eV) - 0.3206463E+00 ( 8.725eV) - 0.3197025E+00 ( 8.700eV) - 0.3146772E+00 ( 8.563eV) - 0.3014225E+00 ( 8.202eV) - 0.2770357E+00 ( 7.539eV) - 0.2383254E+00 ( 6.485eV) - 0.2092302E+00 ( 5.693eV) - 0.2030721E+00 ( 5.526eV) - 0.1864541E+00 ( 5.074eV) - 0.1855021E+00 ( 5.048eV) - 0.1683321E+00 ( 4.581eV) - 0.1561831E+00 ( 4.250eV) - -0.5338334E-01 ( -1.453eV) - -0.8713608E-01 ( -2.371eV) - -0.1125213E+00 ( -3.062eV) - -0.1271899E+00 ( -3.461eV) - -0.1335762E+00 ( -3.635eV) - -0.1460361E+00 ( -3.974eV) - -0.1739842E+00 ( -4.734eV) - -0.2293499E+00 ( -6.241eV) - -0.2474462E+00 ( -6.733eV) - -0.2845211E+00 ( -7.742eV) - -0.3046481E+00 ( -8.290eV) - -0.3974188E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061549E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309257E+01 - main loop : 0.144678E+02 - epilogue : 0.387061E-01 - total : 0.175990E+02 - cputime/step: 0.150706E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116752E+00 0.121617E-02 - dot products : 0.262514E+01 0.273452E-01 - geodesic : 0.266264E+01 0.277358E-01 - ffm_dgemm : 0.497760E+00 0.518500E-02 - fmf_dgemm : 0.205952E+01 0.214533E-01 - m_diagonalize : 0.481477E-01 0.501538E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339704E+00 0.353858E-02 - local pseudopotentials : 0.602961E-03 0.628084E-05 - non-local pseudopotentials : 0.340093E+01 0.354264E-01 - hartree potentials : 0.131018E-01 0.136477E-03 - ion-ion interaction : 0.147779E+01 0.153936E-01 - structure factors : 0.110339E+00 0.114937E-02 - phase factors : 0.579357E-04 0.603497E-06 - masking and packing : 0.493646E+00 0.514215E-02 - queue fft : 0.455356E+01 0.474329E-01 - queue fft (serial) : 0.248175E+01 0.258516E-01 - queue fft (message passing): 0.172588E+01 0.179779E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.894 beta= 98.354 gamma= 88.786 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255049 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061248E+03 -0.27444E-07 0.21829E-05 - 20 -0.2085061249E+03 -0.42981E-09 0.14539E-08 - 30 -0.2085061249E+03 -0.41418E-09 0.22327E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061249E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434150624E+02 ( 0.50711E+00/electron) - hartree energy : 0.4595191165E+02 ( 0.95733E+00/electron) - exc-corr energy : -0.5249254339E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022739186E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473892800E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438336204E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247234067E+01 ( -0.67651E-01/electron) - V_Coul (planewave) : 0.9190382329E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6787074253E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348488693E+00 - - orbital energies: - 0.7098487E+00 ( 19.316eV) - 0.6123019E+00 ( 16.662eV) - 0.5821135E+00 ( 15.840eV) - 0.5678320E+00 ( 15.452eV) - 0.5609418E+00 ( 15.264eV) - 0.5500991E+00 ( 14.969eV) - 0.5478564E+00 ( 14.908eV) - 0.5408437E+00 ( 14.717eV) - 0.5336285E+00 ( 14.521eV) - 0.5174809E+00 ( 14.081eV) - 0.5092256E+00 ( 13.857eV) - 0.4907993E+00 ( 13.355eV) - 0.4715528E+00 ( 12.832eV) - 0.4671449E+00 ( 12.712eV) - 0.4640321E+00 ( 12.627eV) - 0.4332143E+00 ( 11.788eV) - 0.4271431E+00 ( 11.623eV) - 0.4260793E+00 ( 11.594eV) - 0.4036788E+00 ( 10.985eV) - 0.3899860E+00 ( 10.612eV) - 0.3620428E+00 ( 9.852eV) - 0.3550232E+00 ( 9.661eV) - 0.3354361E+00 ( 9.128eV) - 0.3292244E+00 ( 8.959eV) - 0.3206077E+00 ( 8.724eV) - 0.3197032E+00 ( 8.700eV) - 0.3146391E+00 ( 8.562eV) - 0.3014246E+00 ( 8.202eV) - 0.2770216E+00 ( 7.538eV) - 0.2382958E+00 ( 6.484eV) - 0.2092337E+00 ( 5.694eV) - 0.2031113E+00 ( 5.527eV) - 0.1864574E+00 ( 5.074eV) - 0.1855196E+00 ( 5.048eV) - 0.1682997E+00 ( 4.580eV) - 0.1561822E+00 ( 4.250eV) - -0.5343063E-01 ( -1.454eV) - -0.8712523E-01 ( -2.371eV) - -0.1124967E+00 ( -3.061eV) - -0.1271922E+00 ( -3.461eV) - -0.1335558E+00 ( -3.634eV) - -0.1460724E+00 ( -3.975eV) - -0.1739716E+00 ( -4.734eV) - -0.2293682E+00 ( -6.241eV) - -0.2474663E+00 ( -6.734eV) - -0.2845209E+00 ( -7.742eV) - -0.3046509E+00 ( -8.290eV) - -0.3974208E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061249E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307789E+01 - main loop : 0.798816E+01 - epilogue : 0.390270E-01 - total : 0.111051E+02 - cputime/step: 0.153618E+00 ( 52 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.636106E-01 0.122328E-02 - dot products : 0.147094E+01 0.282874E-01 - geodesic : 0.141749E+01 0.272595E-01 - ffm_dgemm : 0.252297E+00 0.485187E-02 - fmf_dgemm : 0.105338E+01 0.202573E-01 - m_diagonalize : 0.252616E-01 0.485801E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183745E+00 0.353355E-02 - local pseudopotentials : 0.545025E-03 0.104812E-04 - non-local pseudopotentials : 0.193502E+01 0.372118E-01 - hartree potentials : 0.711751E-02 0.136875E-03 - ion-ion interaction : 0.886954E+00 0.170568E-01 - structure factors : 0.653596E-01 0.125692E-02 - phase factors : 0.627041E-04 0.120585E-05 - masking and packing : 0.263314E+00 0.506372E-02 - queue fft : 0.242785E+01 0.466894E-01 - queue fft (serial) : 0.132938E+01 0.255650E-01 - queue fft (message passing): 0.909909E+00 0.174983E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.144 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.433 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.891 beta= 98.344 gamma= 88.773 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254595 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085095126E+03 -0.10539E-06 0.59145E-05 - 20 -0.2085095128E+03 -0.39417E-08 0.52380E-08 - 30 -0.2085095128E+03 -0.57473E-09 0.16810E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085095128E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2434056877E+02 ( 0.50710E+00/electron) - hartree energy : 0.4595533376E+02 ( 0.95740E+00/electron) - exc-corr energy : -0.5249289844E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022730599E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473973789E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438430452E+03 ( -0.29967E+01/electron) - V_nl (planewave) : -0.3253221898E+01 ( -0.67775E-01/electron) - V_Coul (planewave) : 0.9191066753E+02 ( 0.19148E+01/electron) - V_xc. (planewave) : -0.6787121055E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348643039E+00 - - orbital energies: - 0.7097139E+00 ( 19.312eV) - 0.6124148E+00 ( 16.665eV) - 0.5820945E+00 ( 15.840eV) - 0.5678918E+00 ( 15.453eV) - 0.5609634E+00 ( 15.265eV) - 0.5501068E+00 ( 14.969eV) - 0.5477894E+00 ( 14.906eV) - 0.5407428E+00 ( 14.714eV) - 0.5336502E+00 ( 14.521eV) - 0.5173941E+00 ( 14.079eV) - 0.5092490E+00 ( 13.857eV) - 0.4908080E+00 ( 13.356eV) - 0.4715228E+00 ( 12.831eV) - 0.4671712E+00 ( 12.712eV) - 0.4639428E+00 ( 12.625eV) - 0.4332756E+00 ( 11.790eV) - 0.4270347E+00 ( 11.620eV) - 0.4260791E+00 ( 11.594eV) - 0.4036191E+00 ( 10.983eV) - 0.3899936E+00 ( 10.612eV) - 0.3620624E+00 ( 9.852eV) - 0.3549996E+00 ( 9.660eV) - 0.3354264E+00 ( 9.127eV) - 0.3291840E+00 ( 8.958eV) - 0.3206414E+00 ( 8.725eV) - 0.3196641E+00 ( 8.699eV) - 0.3145693E+00 ( 8.560eV) - 0.3013399E+00 ( 8.200eV) - 0.2770406E+00 ( 7.539eV) - 0.2382554E+00 ( 6.483eV) - 0.2091490E+00 ( 5.691eV) - 0.2031257E+00 ( 5.527eV) - 0.1864681E+00 ( 5.074eV) - 0.1855246E+00 ( 5.048eV) - 0.1683288E+00 ( 4.580eV) - 0.1560621E+00 ( 4.247eV) - -0.5345547E-01 ( -1.455eV) - -0.8712480E-01 ( -2.371eV) - -0.1124352E+00 ( -3.060eV) - -0.1271866E+00 ( -3.461eV) - -0.1335015E+00 ( -3.633eV) - -0.1460832E+00 ( -3.975eV) - -0.1739290E+00 ( -4.733eV) - -0.2293427E+00 ( -6.241eV) - -0.2474582E+00 ( -6.734eV) - -0.2844656E+00 ( -7.741eV) - -0.3046411E+00 ( -8.290eV) - -0.3973914E+00 ( -10.814eV) - - Total PSPW energy : -0.2085095128E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308320E+01 - main loop : 0.903411E+01 - epilogue : 0.387261E-01 - total : 0.121560E+02 - cputime/step: 0.150568E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.729024E-01 0.121504E-02 - dot products : 0.172041E+01 0.286735E-01 - geodesic : 0.172763E+01 0.287938E-01 - ffm_dgemm : 0.311331E+00 0.518884E-02 - fmf_dgemm : 0.124778E+01 0.207963E-01 - m_diagonalize : 0.304191E-01 0.506985E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.211928E+00 0.353214E-02 - local pseudopotentials : 0.603914E-03 0.100652E-04 - non-local pseudopotentials : 0.212257E+01 0.353762E-01 - hartree potentials : 0.878119E-02 0.146353E-03 - ion-ion interaction : 0.887241E+00 0.147874E-01 - structure factors : 0.683591E-01 0.113932E-02 - phase factors : 0.557899E-04 0.929832E-06 - masking and packing : 0.283354E+00 0.472256E-02 - queue fft : 0.275552E+01 0.459253E-01 - queue fft (serial) : 0.151039E+01 0.251731E-01 - queue fft (message passing): 0.102862E+01 0.171437E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996155824056 48.00000000000000 3.8441759443230694E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.893 beta= 98.354 gamma= 88.786 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255103 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061252E+03 -0.80500E-07 0.50288E-05 - 20 -0.2085061254E+03 -0.30083E-08 0.41037E-08 - 30 -0.2085061254E+03 -0.65421E-09 0.10424E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061254E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434156222E+02 ( 0.50712E+00/electron) - hartree energy : 0.4595180526E+02 ( 0.95733E+00/electron) - exc-corr energy : -0.5249255364E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022740834E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473893217E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438333868E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247228408E+01 ( -0.67651E-01/electron) - V_Coul (planewave) : 0.9190361051E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6787075474E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348485363E+00 - - orbital energies: - 0.7098478E+00 ( 19.316eV) - 0.6123027E+00 ( 16.662eV) - 0.5821137E+00 ( 15.840eV) - 0.5678318E+00 ( 15.452eV) - 0.5609422E+00 ( 15.264eV) - 0.5500999E+00 ( 14.969eV) - 0.5478590E+00 ( 14.908eV) - 0.5408454E+00 ( 14.717eV) - 0.5336304E+00 ( 14.521eV) - 0.5174808E+00 ( 14.081eV) - 0.5092266E+00 ( 13.857eV) - 0.4907991E+00 ( 13.355eV) - 0.4715534E+00 ( 12.832eV) - 0.4671449E+00 ( 12.712eV) - 0.4640323E+00 ( 12.627eV) - 0.4332142E+00 ( 11.788eV) - 0.4271431E+00 ( 11.623eV) - 0.4260806E+00 ( 11.594eV) - 0.4036789E+00 ( 10.985eV) - 0.3899871E+00 ( 10.612eV) - 0.3620431E+00 ( 9.852eV) - 0.3550234E+00 ( 9.661eV) - 0.3354366E+00 ( 9.128eV) - 0.3292253E+00 ( 8.959eV) - 0.3206076E+00 ( 8.724eV) - 0.3197036E+00 ( 8.700eV) - 0.3146395E+00 ( 8.562eV) - 0.3014249E+00 ( 8.202eV) - 0.2770219E+00 ( 7.538eV) - 0.2382965E+00 ( 6.484eV) - 0.2092344E+00 ( 5.694eV) - 0.2031118E+00 ( 5.527eV) - 0.1864584E+00 ( 5.074eV) - 0.1855203E+00 ( 5.048eV) - 0.1683003E+00 ( 4.580eV) - 0.1561831E+00 ( 4.250eV) - -0.5342863E-01 ( -1.454eV) - -0.8712429E-01 ( -2.371eV) - -0.1124958E+00 ( -3.061eV) - -0.1271914E+00 ( -3.461eV) - -0.1335554E+00 ( -3.634eV) - -0.1460728E+00 ( -3.975eV) - -0.1739710E+00 ( -4.734eV) - -0.2293671E+00 ( -6.241eV) - -0.2474664E+00 ( -6.734eV) - -0.2845201E+00 ( -7.742eV) - -0.3046498E+00 ( -8.290eV) - -0.3974203E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061254E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309577E+01 - main loop : 0.847294E+01 - epilogue : 0.392511E-01 - total : 0.116080E+02 - cputime/step: 0.151303E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.691490E-01 0.123480E-02 - dot products : 0.151548E+01 0.270621E-01 - geodesic : 0.150182E+01 0.268183E-01 - ffm_dgemm : 0.299524E+00 0.534864E-02 - fmf_dgemm : 0.122777E+01 0.219245E-01 - m_diagonalize : 0.292711E-01 0.522699E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198143E+00 0.353826E-02 - local pseudopotentials : 0.534058E-03 0.953674E-05 - non-local pseudopotentials : 0.200930E+01 0.358803E-01 - hartree potentials : 0.788593E-02 0.140820E-03 - ion-ion interaction : 0.888144E+00 0.158597E-01 - structure factors : 0.668633E-01 0.119399E-02 - phase factors : 0.631809E-04 0.112823E-05 - masking and packing : 0.279153E+00 0.498488E-02 - queue fft : 0.261487E+01 0.466941E-01 - queue fft (serial) : 0.143068E+01 0.255478E-01 - queue fft (message passing): 0.980892E+00 0.175159E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.892 beta= 98.354 gamma= 88.786 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64255212 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061263E+03 -0.17153E-09 0.14387E-07 - 20 -0.2085061263E+03 -0.12074E-09 0.11467E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061263E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434165849E+02 ( 0.50712E+00/electron) - hartree energy : 0.4595157714E+02 ( 0.95732E+00/electron) - exc-corr energy : -0.5249257474E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022744130E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473894303E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438328794E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247266610E+01 ( -0.67651E-01/electron) - V_Coul (planewave) : 0.9190315428E+02 ( 0.19146E+01/electron) - V_xc. (planewave) : -0.6787078010E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348480048E+00 - - orbital energies: - 0.7098474E+00 ( 19.316eV) - 0.6123047E+00 ( 16.662eV) - 0.5821146E+00 ( 15.840eV) - 0.5678317E+00 ( 15.452eV) - 0.5609431E+00 ( 15.264eV) - 0.5501009E+00 ( 14.969eV) - 0.5478639E+00 ( 14.908eV) - 0.5408482E+00 ( 14.717eV) - 0.5336333E+00 ( 14.521eV) - 0.5174815E+00 ( 14.081eV) - 0.5092280E+00 ( 13.857eV) - 0.4907990E+00 ( 13.355eV) - 0.4715542E+00 ( 12.832eV) - 0.4671450E+00 ( 12.712eV) - 0.4640326E+00 ( 12.627eV) - 0.4332143E+00 ( 11.788eV) - 0.4271431E+00 ( 11.623eV) - 0.4260827E+00 ( 11.594eV) - 0.4036781E+00 ( 10.985eV) - 0.3899887E+00 ( 10.612eV) - 0.3620442E+00 ( 9.852eV) - 0.3550242E+00 ( 9.661eV) - 0.3354379E+00 ( 9.128eV) - 0.3292270E+00 ( 8.959eV) - 0.3206072E+00 ( 8.724eV) - 0.3197050E+00 ( 8.700eV) - 0.3146402E+00 ( 8.562eV) - 0.3014247E+00 ( 8.202eV) - 0.2770224E+00 ( 7.538eV) - 0.2382974E+00 ( 6.484eV) - 0.2092354E+00 ( 5.694eV) - 0.2031127E+00 ( 5.527eV) - 0.1864601E+00 ( 5.074eV) - 0.1855214E+00 ( 5.048eV) - 0.1683009E+00 ( 4.580eV) - 0.1561833E+00 ( 4.250eV) - -0.5342658E-01 ( -1.454eV) - -0.8712233E-01 ( -2.371eV) - -0.1124934E+00 ( -3.061eV) - -0.1271902E+00 ( -3.461eV) - -0.1335541E+00 ( -3.634eV) - -0.1460741E+00 ( -3.975eV) - -0.1739690E+00 ( -4.734eV) - -0.2293648E+00 ( -6.241eV) - -0.2474674E+00 ( -6.734eV) - -0.2845182E+00 ( -7.742eV) - -0.3046499E+00 ( -8.290eV) - -0.3974199E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061263E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308166E+01 - main loop : 0.441924E+01 - epilogue : 0.363879E-01 - total : 0.753729E+01 - cputime/step: 0.157830E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.357292E-01 0.127604E-02 - dot products : 0.775138E+00 0.276835E-01 - geodesic : 0.693989E+00 0.247853E-01 - ffm_dgemm : 0.132556E+00 0.473413E-02 - fmf_dgemm : 0.546362E+00 0.195129E-01 - m_diagonalize : 0.135522E-01 0.484007E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.990012E-01 0.353576E-02 - local pseudopotentials : 0.557899E-03 0.199250E-04 - non-local pseudopotentials : 0.107579E+01 0.384211E-01 - hartree potentials : 0.393343E-02 0.140480E-03 - ion-ion interaction : 0.591131E+00 0.211118E-01 - structure factors : 0.404468E-01 0.144453E-02 - phase factors : 0.660419E-04 0.235864E-05 - masking and packing : 0.146665E+00 0.523804E-02 - queue fft : 0.130172E+01 0.464900E-01 - queue fft (serial) : 0.713041E+00 0.254658E-01 - queue fft (message passing): 0.486864E+00 0.173880E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:08 2011 <<< -warning: line search wanted E= -208.509543 found E= -208.506155 Giving up search, set alpha= 0.00 - - -------- - Step 160 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93826791 5.54660274 3.02087496 - 2 Si 14.0000 4.34815118 6.43828036 6.57807447 - 3 Si 14.0000 1.93957456 10.00520744 3.37646120 - 4 Si 14.0000 3.34684453 1.97967566 6.22248824 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.19040373 9.29846883 8.72061506 - 7 Mg 12.0000 4.09601536 2.68641426 0.87833437 - 8 O 8.0000 0.10951936 8.31733423 1.61045146 - 9 O 8.0000 5.17689973 3.66754886 7.98849797 - 10 O 8.0000 3.46190063 7.28673960 3.37313552 - 11 O 8.0000 1.82451846 4.69814350 6.22581391 - 12 O 8.0000 0.51241699 5.97784579 9.51273695 - 13 O 8.0000 4.77400210 6.00703731 0.08621248 - 14 O 8.0000 1.25906294 2.18907761 2.37350052 - 15 O 8.0000 4.02735615 9.79580548 7.22544892 - 16 O 8.0000 4.56650782 11.37808284 3.52390829 - 17 O 8.0000 0.71991128 0.60680026 6.07504114 - 18 O 8.0000 0.08994672 7.81738102 5.59409670 - 19 O 8.0000 5.19647237 4.16750207 4.00485273 - 20 H 1.0000 5.50614570 9.36757918 4.82658178 - 21 H 1.0000 -0.21972660 2.61730392 4.77236765 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.893 beta= 98.352 gamma= 88.783 - omega= 708.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.143 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.434 0.867 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.893 beta= 98.352 gamma= 88.783 - omega= 708.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254935 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061195E+03 -0.71310E-09 0.63926E-07 - 20 -0.2085061195E+03 -0.60147E-09 0.25855E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061195E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434131768E+02 ( 0.50711E+00/electron) - hartree energy : 0.4595190507E+02 ( 0.95733E+00/electron) - exc-corr energy : -0.5249246041E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022737037E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1473888730E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438335576E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3247175910E+01 ( -0.67649E-01/electron) - V_Coul (planewave) : 0.9190381015E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6787063195E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348496926E+00 - - orbital energies: - 0.7098342E+00 ( 19.316eV) - 0.6123030E+00 ( 16.662eV) - 0.5821102E+00 ( 15.840eV) - 0.5678380E+00 ( 15.452eV) - 0.5609364E+00 ( 15.264eV) - 0.5500923E+00 ( 14.969eV) - 0.5478602E+00 ( 14.908eV) - 0.5408361E+00 ( 14.717eV) - 0.5336164E+00 ( 14.521eV) - 0.5174823E+00 ( 14.082eV) - 0.5092264E+00 ( 13.857eV) - 0.4908052E+00 ( 13.356eV) - 0.4715533E+00 ( 12.832eV) - 0.4671401E+00 ( 12.712eV) - 0.4640255E+00 ( 12.627eV) - 0.4332130E+00 ( 11.788eV) - 0.4271373E+00 ( 11.623eV) - 0.4260789E+00 ( 11.594eV) - 0.4036674E+00 ( 10.984eV) - 0.3899806E+00 ( 10.612eV) - 0.3620403E+00 ( 9.852eV) - 0.3550208E+00 ( 9.661eV) - 0.3354413E+00 ( 9.128eV) - 0.3292198E+00 ( 8.959eV) - 0.3206013E+00 ( 8.724eV) - 0.3197031E+00 ( 8.700eV) - 0.3146327E+00 ( 8.562eV) - 0.3014250E+00 ( 8.202eV) - 0.2770191E+00 ( 7.538eV) - 0.2382909E+00 ( 6.484eV) - 0.2092343E+00 ( 5.694eV) - 0.2031178E+00 ( 5.527eV) - 0.1864580E+00 ( 5.074eV) - 0.1855226E+00 ( 5.048eV) - 0.1682944E+00 ( 4.580eV) - 0.1561822E+00 ( 4.250eV) - -0.5343808E-01 ( -1.454eV) - -0.8712327E-01 ( -2.371eV) - -0.1124927E+00 ( -3.061eV) - -0.1271925E+00 ( -3.461eV) - -0.1335525E+00 ( -3.634eV) - -0.1460785E+00 ( -3.975eV) - -0.1739698E+00 ( -4.734eV) - -0.2293714E+00 ( -6.242eV) - -0.2474695E+00 ( -6.734eV) - -0.2845210E+00 ( -7.742eV) - -0.3046510E+00 ( -8.290eV) - -0.3974211E+00 ( -10.814eV) - - Total PSPW energy : -0.2085061195E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00032 -0.00467 0.00213 ) - 2 Si ( 0.00032 0.00467 -0.00213 ) - 3 Si ( 0.00175 0.00214 0.00483 ) - 4 Si ( -0.00175 -0.00214 -0.00483 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00120 -0.00114 0.00040 ) - 7 Mg ( -0.00120 0.00114 -0.00040 ) - 8 O ( -0.00890 0.01422 -0.00477 ) - 9 O ( 0.00890 -0.01422 0.00477 ) - 10 O ( -0.00582 0.00161 0.00078 ) - 11 O ( 0.00582 -0.00161 -0.00078 ) - 12 O ( 0.00307 0.01148 0.00175 ) - 13 O ( -0.00307 -0.01148 -0.00175 ) - 14 O ( -0.00066 0.01227 -0.00735 ) - 15 O ( 0.00066 -0.01227 0.00735 ) - 16 O ( -0.00334 -0.00313 0.00007 ) - 17 O ( 0.00334 0.00313 -0.00007 ) - 18 O ( 0.00362 0.00430 -0.00218 ) - 19 O ( -0.00362 -0.00430 0.00218 ) - 20 H ( 0.00170 0.00549 -0.00020 ) - 21 H ( -0.00170 -0.00549 0.00020 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.410188E-01 - |F|/nion = 0.195328E-02 - max|Fatom|= 0.174390E-01 ( 0.897eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00022 0.00444 0.00439 ) - ( 0.00749 0.00192 -0.00159 ) - ( 0.00742 -0.00191 0.00537 ) - =================================================== - |S| = 0.13741E-01 - pressure = 0.250E-02 au - = 0.736E+00 Mbar - = 0.736E+02 GPa - = 0.727E+06 atm - - - dE/da = 0.00038 - dE/db = 0.00192 - dE/dc = 0.00450 - dE/dalpha = 0.02122 - dE/dbeta = -0.05008 - dE/dgamma = -0.04562 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308819E+01 - main loop : 0.902630E+01 - epilogue : 0.351570E-01 - total : 0.121496E+02 - cputime/step: 0.322368E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.637469E-01 0.227668E-02 - dot products : 0.935158E+00 0.333985E-01 - geodesic : 0.746409E+00 0.266575E-01 - ffm_dgemm : 0.140534E+00 0.501909E-02 - fmf_dgemm : 0.562702E+00 0.200965E-01 - m_diagonalize : 0.143611E-01 0.512898E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993164E-01 0.354701E-02 - local pseudopotentials : 0.488067E-02 0.174310E-03 - non-local pseudopotentials : 0.124151E+01 0.443397E-01 - hartree potentials : 0.353742E-02 0.126336E-03 - ion-ion interaction : 0.153687E+01 0.548883E-01 - structure factors : 0.542729E-01 0.193832E-02 - phase factors : 0.538826E-04 0.192438E-05 - masking and packing : 0.185008E+00 0.660743E-02 - queue fft : 0.138936E+01 0.496199E-01 - queue fft (serial) : 0.745065E+00 0.266095E-01 - queue fft (message passing): 0.546632E+00 0.195226E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:20 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 160 -208.50611954 3.4D-03 0.15606 0.04994 0.00001 0.00006 8793.1 - ok ok - - Forcing step in negative mode 1 eval=-4.4D+04 grad=-1.2D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-3.3D+02 grad= 2.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.3D+02 grad=-4.2D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-7.3D+01 grad=-5.2D-02 step= 9.0D-03 - Forcing step in negative mode 5 eval=-6.6D+01 grad= 7.0D-03 step=-9.0D-03 - Forcing step in negative mode 6 eval=-3.4D-01 grad= 1.6D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995799324482 48.00000000000000 4.2006755180068467E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.134 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.444 0.878 9.596 > - reciprocal: b1=< 0.935 0.000 0.141 > - b2=< -0.011 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.720 b= 10.973 c= 9.744 - alpha= 84.830 beta= 98.416 gamma= 88.854 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250533 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085031190E+03 -0.30574E-04 0.63553E-02 - 20 -0.2085031768E+03 -0.63692E-06 0.27318E-05 - 30 -0.2085031782E+03 -0.17819E-07 0.76835E-07 - 40 -0.2085031783E+03 -0.87051E-09 0.83047E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085031783E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2433223249E+02 ( 0.50692E+00/electron) - hartree energy : 0.4583074415E+02 ( 0.95481E+00/electron) - exc-corr energy : -0.5250581249E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2023865872E+03 ( -0.96375E+01/ion) - - kinetic (planewave) : 0.1474430511E+03 ( 0.30717E+01/electron) - V_local (planewave) : -0.1436354780E+03 ( -0.29924E+01/electron) - V_nl (planewave) : -0.3249095819E+01 ( -0.67689E-01/electron) - V_Coul (planewave) : 0.9166148831E+02 ( 0.19096E+01/electron) - V_xc. (planewave) : -0.6788773308E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8349719956E+00 - - orbital energies: - 0.7127990E+00 ( 19.396eV) - 0.6121877E+00 ( 16.659eV) - 0.5808517E+00 ( 15.806eV) - 0.5678463E+00 ( 15.452eV) - 0.5601383E+00 ( 15.242eV) - 0.5498337E+00 ( 14.962eV) - 0.5476382E+00 ( 14.902eV) - 0.5395710E+00 ( 14.683eV) - 0.5335094E+00 ( 14.518eV) - 0.5170247E+00 ( 14.069eV) - 0.5088871E+00 ( 13.848eV) - 0.4915726E+00 ( 13.376eV) - 0.4714931E+00 ( 12.830eV) - 0.4671589E+00 ( 12.712eV) - 0.4632621E+00 ( 12.606eV) - 0.4326699E+00 ( 11.774eV) - 0.4275893E+00 ( 11.635eV) - 0.4272626E+00 ( 11.626eV) - 0.4019183E+00 ( 10.937eV) - 0.3903737E+00 ( 10.623eV) - 0.3625176E+00 ( 9.865eV) - 0.3550229E+00 ( 9.661eV) - 0.3361566E+00 ( 9.147eV) - 0.3296078E+00 ( 8.969eV) - 0.3207427E+00 ( 8.728eV) - 0.3199995E+00 ( 8.708eV) - 0.3145311E+00 ( 8.559eV) - 0.3014336E+00 ( 8.202eV) - 0.2772409E+00 ( 7.544eV) - 0.2388444E+00 ( 6.499eV) - 0.2089222E+00 ( 5.685eV) - 0.2031575E+00 ( 5.528eV) - 0.1865899E+00 ( 5.077eV) - 0.1851853E+00 ( 5.039eV) - 0.1681837E+00 ( 4.577eV) - 0.1549870E+00 ( 4.217eV) - -0.5413247E-01 ( -1.473eV) - -0.8661413E-01 ( -2.357eV) - -0.1119465E+00 ( -3.046eV) - -0.1276261E+00 ( -3.473eV) - -0.1338521E+00 ( -3.642eV) - -0.1464959E+00 ( -3.986eV) - -0.1745989E+00 ( -4.751eV) - -0.2289214E+00 ( -6.229eV) - -0.2480333E+00 ( -6.749eV) - -0.2841730E+00 ( -7.733eV) - -0.3064816E+00 ( -8.340eV) - -0.3977186E+00 ( -10.823eV) - - Total PSPW energy : -0.2085031783E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308648E+01 - main loop : 0.130699E+02 - epilogue : 0.387998E-01 - total : 0.161952E+02 - cputime/step: 0.146853E+00 ( 89 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.109128E+00 0.122616E-02 - dot products : 0.240154E+01 0.269836E-01 - geodesic : 0.237506E+01 0.266860E-01 - ffm_dgemm : 0.473844E+00 0.532409E-02 - fmf_dgemm : 0.188667E+01 0.211986E-01 - m_diagonalize : 0.453663E-01 0.509734E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.314968E+00 0.353896E-02 - local pseudopotentials : 0.546932E-03 0.614531E-05 - non-local pseudopotentials : 0.308489E+01 0.346616E-01 - hartree potentials : 0.125601E-01 0.141125E-03 - ion-ion interaction : 0.118324E+01 0.132949E-01 - structure factors : 0.937850E-01 0.105376E-02 - phase factors : 0.560284E-04 0.629532E-06 - masking and packing : 0.446717E+00 0.501929E-02 - queue fft : 0.419798E+01 0.471683E-01 - queue fft (serial) : 0.227483E+01 0.255599E-01 - queue fft (message passing): 0.159912E+01 0.179677E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:37 2011 <<< - Line search: - step= 0.50 grad=-1.5D-03 hess= 1.5D-02 energy= -208.503178 mode=bracket - new step= 0.05 predicted energy= -208.506156 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.887 beta= 98.358 gamma= 88.790 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254490 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061293E+03 -0.27276E-04 0.51447E-02 - 20 -0.2085061811E+03 -0.56714E-06 0.24177E-05 - 30 -0.2085061824E+03 -0.16185E-07 0.73090E-07 - 40 -0.2085061824E+03 -0.61684E-09 0.80526E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061824E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434036155E+02 ( 0.50709E+00/electron) - hartree energy : 0.4593971775E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249384609E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022853907E+03 ( -0.96326E+01/ion) - - kinetic (planewave) : 0.1473950529E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438137601E+03 ( -0.29961E+01/electron) - V_nl (planewave) : -0.3247956244E+01 ( -0.67666E-01/electron) - V_Coul (planewave) : 0.9187943549E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787241054E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348631038E+00 - - orbital energies: - 0.7101327E+00 ( 19.324eV) - 0.6122959E+00 ( 16.662eV) - 0.5819814E+00 ( 15.837eV) - 0.5678407E+00 ( 15.452eV) - 0.5608578E+00 ( 15.262eV) - 0.5500689E+00 ( 14.968eV) - 0.5478423E+00 ( 14.908eV) - 0.5407001E+00 ( 14.713eV) - 0.5336047E+00 ( 14.520eV) - 0.5174359E+00 ( 14.080eV) - 0.5091859E+00 ( 13.856eV) - 0.4908825E+00 ( 13.358eV) - 0.4715267E+00 ( 12.831eV) - 0.4671389E+00 ( 12.712eV) - 0.4639375E+00 ( 12.624eV) - 0.4331518E+00 ( 11.787eV) - 0.4271740E+00 ( 11.624eV) - 0.4262067E+00 ( 11.598eV) - 0.4034908E+00 ( 10.980eV) - 0.3900190E+00 ( 10.613eV) - 0.3620878E+00 ( 9.853eV) - 0.3550222E+00 ( 9.661eV) - 0.3355105E+00 ( 9.130eV) - 0.3292535E+00 ( 8.960eV) - 0.3206134E+00 ( 8.724eV) - 0.3197307E+00 ( 8.700eV) - 0.3146259E+00 ( 8.561eV) - 0.3014206E+00 ( 8.202eV) - 0.2770400E+00 ( 7.539eV) - 0.2383430E+00 ( 6.486eV) - 0.2092000E+00 ( 5.693eV) - 0.2031233E+00 ( 5.527eV) - 0.1864700E+00 ( 5.074eV) - 0.1854921E+00 ( 5.048eV) - 0.1682872E+00 ( 4.579eV) - 0.1560606E+00 ( 4.247eV) - -0.5350424E-01 ( -1.456eV) - -0.8706905E-01 ( -2.369eV) - -0.1124354E+00 ( -3.060eV) - -0.1272333E+00 ( -3.462eV) - -0.1335804E+00 ( -3.635eV) - -0.1461138E+00 ( -3.976eV) - -0.1740329E+00 ( -4.736eV) - -0.2293235E+00 ( -6.240eV) - -0.2475235E+00 ( -6.736eV) - -0.2844827E+00 ( -7.741eV) - -0.3048281E+00 ( -8.295eV) - -0.3974474E+00 ( -10.815eV) - - Total PSPW energy : -0.2085061824E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309003E+01 - main loop : 0.133241E+02 - epilogue : 0.352719E-01 - total : 0.164494E+02 - cputime/step: 0.149709E+00 ( 89 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.108055E+00 0.121410E-02 - dot products : 0.247596E+01 0.278198E-01 - geodesic : 0.262996E+01 0.295501E-01 - ffm_dgemm : 0.474747E+00 0.533424E-02 - fmf_dgemm : 0.195394E+01 0.219544E-01 - m_diagonalize : 0.451665E-01 0.507489E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.315070E+00 0.354011E-02 - local pseudopotentials : 0.617981E-03 0.694361E-05 - non-local pseudopotentials : 0.307888E+01 0.345942E-01 - hartree potentials : 0.122285E-01 0.137399E-03 - ion-ion interaction : 0.118170E+01 0.132775E-01 - structure factors : 0.942612E-01 0.105911E-02 - phase factors : 0.581741E-04 0.653642E-06 - masking and packing : 0.448735E+00 0.504197E-02 - queue fft : 0.420677E+01 0.472670E-01 - queue fft (serial) : 0.229754E+01 0.258150E-01 - queue fft (message passing): 0.159015E+01 0.178668E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:53 2011 <<< - - -------- - Step 161 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93794560 5.54683932 3.02077108 - 2 Si 14.0000 4.34726383 6.43807112 6.57793030 - 3 Si 14.0000 1.93928096 10.00542256 3.37652623 - 4 Si 14.0000 3.34592848 1.97948788 6.22217515 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18937073 9.29895821 8.72042133 - 7 Mg 12.0000 4.09583871 2.68595223 0.87828005 - 8 O 8.0000 0.10987536 8.31907204 1.61058732 - 9 O 8.0000 5.17533407 3.66583840 7.98811406 - 10 O 8.0000 3.46127662 7.28627968 3.37290166 - 11 O 8.0000 1.82393282 4.69863076 6.22579972 - 12 O 8.0000 0.51167545 5.97942378 9.51254518 - 13 O 8.0000 4.77353399 6.00548666 0.08615620 - 14 O 8.0000 1.25825630 2.18811380 2.37337169 - 15 O 8.0000 4.02695314 9.79679664 7.22532969 - 16 O 8.0000 4.56519668 11.37569679 3.52380894 - 17 O 8.0000 0.72001275 0.60921365 6.07489245 - 18 O 8.0000 0.08926171 7.81778332 5.59391537 - 19 O 8.0000 5.19594773 4.16712712 4.00478601 - 20 H 1.0000 5.50549954 9.36734609 4.82651103 - 21 H 1.0000 -0.22029010 2.61756435 4.77219035 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.868 9.599 > - a= 6.722 b= 10.975 c= 9.744 - alpha= 84.887 beta= 98.358 gamma= 88.790 - omega= 707.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:53 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.142 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.435 0.868 9.599 > - reciprocal: b1=< 0.935 0.000 0.140 > - b2=< -0.012 0.573 -0.054 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.975 c= 9.744 - alpha= 84.887 beta= 98.358 gamma= 88.790 - omega= 707.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64254490 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061824E+03 -0.31970E-09 0.33330E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061824E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2434036131E+02 ( 0.50709E+00/electron) - hartree energy : 0.4593971749E+02 ( 0.95708E+00/electron) - exc-corr energy : -0.5249384607E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022853907E+03 ( -0.96326E+01/ion) - - kinetic (planewave) : 0.1473950527E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1438137598E+03 ( -0.29961E+01/electron) - V_nl (planewave) : -0.3247956049E+01 ( -0.67666E-01/electron) - V_Coul (planewave) : 0.9187943499E+02 ( 0.19142E+01/electron) - V_xc. (planewave) : -0.6787241050E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8348631052E+00 - - orbital energies: - 0.7101327E+00 ( 19.324eV) - 0.6122959E+00 ( 16.662eV) - 0.5819814E+00 ( 15.837eV) - 0.5678407E+00 ( 15.452eV) - 0.5608578E+00 ( 15.262eV) - 0.5500689E+00 ( 14.968eV) - 0.5478423E+00 ( 14.908eV) - 0.5407001E+00 ( 14.713eV) - 0.5336047E+00 ( 14.520eV) - 0.5174359E+00 ( 14.080eV) - 0.5091858E+00 ( 13.856eV) - 0.4908825E+00 ( 13.358eV) - 0.4715267E+00 ( 12.831eV) - 0.4671389E+00 ( 12.712eV) - 0.4639375E+00 ( 12.624eV) - 0.4331518E+00 ( 11.787eV) - 0.4271740E+00 ( 11.624eV) - 0.4262067E+00 ( 11.598eV) - 0.4034908E+00 ( 10.980eV) - 0.3900190E+00 ( 10.613eV) - 0.3620878E+00 ( 9.853eV) - 0.3550222E+00 ( 9.661eV) - 0.3355105E+00 ( 9.130eV) - 0.3292535E+00 ( 8.960eV) - 0.3206134E+00 ( 8.724eV) - 0.3197307E+00 ( 8.700eV) - 0.3146259E+00 ( 8.561eV) - 0.3014206E+00 ( 8.202eV) - 0.2770400E+00 ( 7.539eV) - 0.2383430E+00 ( 6.486eV) - 0.2092000E+00 ( 5.693eV) - 0.2031233E+00 ( 5.527eV) - 0.1864700E+00 ( 5.074eV) - 0.1854921E+00 ( 5.048eV) - 0.1682872E+00 ( 4.579eV) - 0.1560606E+00 ( 4.247eV) - -0.5350428E-01 ( -1.456eV) - -0.8706905E-01 ( -2.369eV) - -0.1124354E+00 ( -3.060eV) - -0.1272333E+00 ( -3.462eV) - -0.1335804E+00 ( -3.635eV) - -0.1461138E+00 ( -3.976eV) - -0.1740329E+00 ( -4.736eV) - -0.2293235E+00 ( -6.240eV) - -0.2475235E+00 ( -6.736eV) - -0.2844827E+00 ( -7.741eV) - -0.3048281E+00 ( -8.295eV) - -0.3974474E+00 ( -10.815eV) - - Total PSPW energy : -0.2085061824E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00048 -0.00454 0.00212 ) - 2 Si ( 0.00048 0.00454 -0.00212 ) - 3 Si ( 0.00129 0.00184 0.00486 ) - 4 Si ( -0.00129 -0.00184 -0.00486 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00137 -0.00086 0.00026 ) - 7 Mg ( -0.00137 0.00086 -0.00026 ) - 8 O ( -0.00916 0.01230 -0.00458 ) - 9 O ( 0.00916 -0.01230 0.00458 ) - 10 O ( -0.00572 0.00175 0.00086 ) - 11 O ( 0.00572 -0.00175 -0.00086 ) - 12 O ( 0.00261 0.01062 0.00167 ) - 13 O ( -0.00261 -0.01062 -0.00167 ) - 14 O ( -0.00039 0.01287 -0.00739 ) - 15 O ( 0.00039 -0.01287 0.00739 ) - 16 O ( -0.00259 -0.00093 0.00007 ) - 17 O ( 0.00259 0.00093 -0.00007 ) - 18 O ( 0.00360 0.00429 -0.00217 ) - 19 O ( -0.00360 -0.00429 0.00217 ) - 20 H ( 0.00167 0.00555 -0.00020 ) - 21 H ( -0.00167 -0.00555 0.00020 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.392256E-01 - |F|/nion = 0.186789E-02 - max|Fatom|= 0.160058E-01 ( 0.823eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00044 0.00419 0.00420 ) - ( 0.00707 0.00182 -0.00146 ) - ( 0.00710 -0.00177 0.00513 ) - =================================================== - |S| = 0.13066E-01 - pressure = 0.217E-02 au - = 0.638E+00 Mbar - = 0.638E+02 GPa - = 0.630E+06 atm - - - dE/da = -0.00029 - dE/db = 0.00182 - dE/dc = 0.00431 - dE/dalpha = 0.01967 - dE/dbeta = -0.04790 - dE/dgamma = -0.04313 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221987E+00 - main loop : 0.556166E+01 - epilogue : 0.390790E-01 - total : 0.582272E+01 - cputime/step: 0.139041E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347013E-01 0.867534E-02 - dot products : 0.317219E+00 0.793047E-01 - geodesic : 0.439129E-01 0.109782E-01 - ffm_dgemm : 0.138240E-01 0.345600E-02 - fmf_dgemm : 0.402820E-01 0.100705E-01 - m_diagonalize : 0.236607E-02 0.591516E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141320E-01 0.353301E-02 - local pseudopotentials : 0.488424E-02 0.122106E-02 - non-local pseudopotentials : 0.527050E+00 0.131763E+00 - hartree potentials : 0.618219E-03 0.154555E-03 - ion-ion interaction : 0.124144E+01 0.310361E+00 - structure factors : 0.318151E-01 0.795376E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.475621E-01 0.118905E-01 - queue fft : 0.185055E+00 0.462638E-01 - queue fft (serial) : 0.101420E+00 0.253551E-01 - queue fft (message passing): 0.689681E-01 0.172420E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 161 -208.50618241 -6.3D-05 0.14121 0.04746 0.00007 0.00023 8831.6 - ok ok - - Forcing step in negative mode 1 eval=-3.3D+02 grad= 1.8D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.3D+02 grad=-4.1D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-7.3D+01 grad=-4.7D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-6.6D+01 grad=-4.8D-04 step= 9.0D-03 - Forcing step in negative mode 5 eval=-3.2D-01 grad=-6.5D-04 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987312591173 47.99999999999999 1.2687408827360969E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.115 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.471 0.908 9.589 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.056 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.729 b= 10.982 c= 9.744 - alpha= 84.654 beta= 98.591 gamma= 89.024 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64311572 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093106E+03 -0.14834E-04 0.15327E-02 - 20 -0.2085093369E+03 -0.22131E-06 0.83564E-06 - 30 -0.2085093374E+03 -0.67473E-08 0.27539E-07 - 40 -0.2085093375E+03 -0.94946E-09 0.36035E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093375E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2426044114E+02 ( 0.50543E+00/electron) - hartree energy : 0.4593004601E+02 ( 0.95688E+00/electron) - exc-corr energy : -0.5249094958E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022176390E+03 ( -0.96294E+01/ion) - - kinetic (planewave) : 0.1473810587E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438640536E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3247800084E+01 ( -0.67663E-01/electron) - V_Coul (planewave) : 0.9186009202E+02 ( 0.19138E+01/electron) - V_xc. (planewave) : -0.6786885596E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8353896942E+00 - - orbital energies: - 0.7103241E+00 ( 19.329eV) - 0.6106330E+00 ( 16.616eV) - 0.5803829E+00 ( 15.793eV) - 0.5663044E+00 ( 15.410eV) - 0.5601436E+00 ( 15.242eV) - 0.5495103E+00 ( 14.953eV) - 0.5471134E+00 ( 14.888eV) - 0.5399707E+00 ( 14.693eV) - 0.5336915E+00 ( 14.523eV) - 0.5161314E+00 ( 14.045eV) - 0.5077028E+00 ( 13.815eV) - 0.4889738E+00 ( 13.306eV) - 0.4703330E+00 ( 12.799eV) - 0.4663012E+00 ( 12.689eV) - 0.4627296E+00 ( 12.592eV) - 0.4322131E+00 ( 11.761eV) - 0.4272010E+00 ( 11.625eV) - 0.4260881E+00 ( 11.595eV) - 0.4026924E+00 ( 10.958eV) - 0.3899652E+00 ( 10.612eV) - 0.3615159E+00 ( 9.837eV) - 0.3540505E+00 ( 9.634eV) - 0.3345337E+00 ( 9.103eV) - 0.3292815E+00 ( 8.960eV) - 0.3202495E+00 ( 8.715eV) - 0.3188322E+00 ( 8.676eV) - 0.3140857E+00 ( 8.547eV) - 0.2999623E+00 ( 8.162eV) - 0.2763468E+00 ( 7.520eV) - 0.2382466E+00 ( 6.483eV) - 0.2082857E+00 ( 5.668eV) - 0.2018239E+00 ( 5.492eV) - 0.1856306E+00 ( 5.051eV) - 0.1842878E+00 ( 5.015eV) - 0.1678598E+00 ( 4.568eV) - 0.1547914E+00 ( 4.212eV) - -0.5483041E-01 ( -1.492eV) - -0.8769841E-01 ( -2.386eV) - -0.1131141E+00 ( -3.078eV) - -0.1285180E+00 ( -3.497eV) - -0.1350046E+00 ( -3.674eV) - -0.1468828E+00 ( -3.997eV) - -0.1750647E+00 ( -4.764eV) - -0.2291989E+00 ( -6.237eV) - -0.2483776E+00 ( -6.759eV) - -0.2852253E+00 ( -7.761eV) - -0.3060057E+00 ( -8.327eV) - -0.3980483E+00 ( -10.832eV) - - Total PSPW energy : -0.2085093375E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309119E+01 - main loop : 0.123085E+02 - epilogue : 0.395231E-01 - total : 0.154392E+02 - cputime/step: 0.150103E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.991263E-01 0.120886E-02 - dot products : 0.226699E+01 0.276462E-01 - geodesic : 0.224413E+01 0.273674E-01 - ffm_dgemm : 0.433764E+00 0.528981E-02 - fmf_dgemm : 0.178576E+01 0.217776E-01 - m_diagonalize : 0.424721E-01 0.517953E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290458E+00 0.354217E-02 - local pseudopotentials : 0.546217E-03 0.666118E-05 - non-local pseudopotentials : 0.298520E+01 0.364049E-01 - hartree potentials : 0.115025E-01 0.140274E-03 - ion-ion interaction : 0.118228E+01 0.144180E-01 - structure factors : 0.926630E-01 0.113004E-02 - phase factors : 0.660419E-04 0.805390E-06 - masking and packing : 0.407258E+00 0.496656E-02 - queue fft : 0.383535E+01 0.467725E-01 - queue fft (serial) : 0.209875E+01 0.255946E-01 - queue fft (message passing): 0.143865E+01 0.175445E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:18:14 2011 <<< - Line search: - step= 0.90 grad=-7.8D-04 hess=-3.0D-03 energy= -208.509337 mode=negative - new step= 1.80 predicted energy= -208.517401 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986980209539 48.00000000000001 1.3019790461044067E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.736 0.087 0.000 > - a2=< 0.000 10.989 0.000 > - a3=< -1.507 0.947 9.580 > - reciprocal: b1=< 0.933 0.000 0.147 > - b2=< -0.007 0.572 -0.058 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.736 b= 10.989 c= 9.744 - alpha= 84.421 beta= 98.825 gamma= 89.259 + a3=< -1.363 0.680 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.998 beta= 97.963 gamma= 88.935 omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64369774 + madelung= 1.64160028 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -207311,439 +143545,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:08:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085062245E+03 -0.15446E-04 0.15454E-02 - 20 -0.2085062524E+03 -0.24811E-06 0.10291E-05 - 30 -0.2085062529E+03 -0.82257E-08 0.36074E-07 - 40 -0.2085062530E+03 -0.92491E-09 0.53482E-09 + 10 -0.2085231312E+03 -0.36635E-04 0.65380E-02 + 20 -0.2085231981E+03 -0.49913E-06 0.17037E-05 + 30 -0.2085231993E+03 -0.20592E-07 0.31112E-07 + 40 -0.2085231994E+03 -0.92501E-09 0.15973E-08 + 50 -0.2085231994E+03 -0.75700E-09 0.29172E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:30 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:08:20 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085062530E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2418611029E+02 ( 0.50388E+00/electron) - hartree energy : 0.4591798506E+02 ( 0.95662E+00/electron) - exc-corr energy : -0.5248768319E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021514506E+03 ( -0.96263E+01/ion) + total energy : -0.2085231994E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412601126E+02 ( 0.50263E+00/electron) + hartree energy : 0.4606361749E+02 ( 0.95966E+00/electron) + exc-corr energy : -0.5250652897E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019683204E+03 ( -0.96175E+01/ion) - kinetic (planewave) : 0.1473644581E+03 ( 0.30701E+01/electron) - V_local (planewave) : -0.1438998403E+03 ( -0.29979E+01/electron) - V_nl (planewave) : -0.3249722055E+01 ( -0.67703E-01/electron) - V_Coul (planewave) : 0.9183597012E+02 ( 0.19132E+01/electron) - V_xc. (planewave) : -0.6786475556E+02 ( -0.14138E+01/electron) - Virial Coefficient : -0.8358755523E+00 + kinetic (planewave) : 0.1474838008E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1443104635E+03 ( -0.30065E+01/electron) + V_nl (planewave) : -0.3285304823E+01 ( -0.68444E-01/electron) + V_Coul (planewave) : 0.9212723498E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6788925625E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364158564E+00 orbital energies: - 0.7105243E+00 ( 19.335eV) - 0.6095218E+00 ( 16.586eV) - 0.5790539E+00 ( 15.757eV) - 0.5654667E+00 ( 15.387eV) - 0.5602713E+00 ( 15.246eV) - 0.5493952E+00 ( 14.950eV) - 0.5459872E+00 ( 14.857eV) - 0.5388445E+00 ( 14.663eV) - 0.5336551E+00 ( 14.522eV) - 0.5150270E+00 ( 14.015eV) - 0.5064742E+00 ( 13.782eV) - 0.4870901E+00 ( 13.255eV) - 0.4688017E+00 ( 12.757eV) - 0.4653709E+00 ( 12.663eV) - 0.4610278E+00 ( 12.545eV) - 0.4314614E+00 ( 11.741eV) - 0.4273016E+00 ( 11.628eV) - 0.4261339E+00 ( 11.596eV) - 0.4019255E+00 ( 10.937eV) - 0.3898489E+00 ( 10.608eV) - 0.3614128E+00 ( 9.835eV) - 0.3531383E+00 ( 9.609eV) - 0.3336673E+00 ( 9.080eV) - 0.3290965E+00 ( 8.955eV) - 0.3198538E+00 ( 8.704eV) - 0.3178897E+00 ( 8.650eV) - 0.3135205E+00 ( 8.531eV) - 0.2985367E+00 ( 8.124eV) - 0.2760414E+00 ( 7.512eV) - 0.2380627E+00 ( 6.478eV) - 0.2074119E+00 ( 5.644eV) - 0.2005998E+00 ( 5.459eV) - 0.1848758E+00 ( 5.031eV) - 0.1832166E+00 ( 4.986eV) - 0.1672828E+00 ( 4.552eV) - 0.1532892E+00 ( 4.171eV) - -0.5605593E-01 ( -1.525eV) - -0.8817785E-01 ( -2.399eV) - -0.1138300E+00 ( -3.097eV) - -0.1298517E+00 ( -3.533eV) - -0.1364105E+00 ( -3.712eV) - -0.1477054E+00 ( -4.019eV) - -0.1761374E+00 ( -4.793eV) - -0.2289973E+00 ( -6.231eV) - -0.2492351E+00 ( -6.782eV) - -0.2858520E+00 ( -7.778eV) - -0.3071805E+00 ( -8.359eV) - -0.3985900E+00 ( -10.846eV) - - Total PSPW energy : -0.2085062530E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310430E+01 - main loop : 0.124090E+02 - epilogue : 0.361791E-01 - total : 0.155494E+02 - cputime/step: 0.147726E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.102986E+00 0.122603E-02 - dot products : 0.223337E+01 0.265878E-01 - geodesic : 0.227758E+01 0.271140E-01 - ffm_dgemm : 0.456956E+00 0.543995E-02 - fmf_dgemm : 0.180776E+01 0.215210E-01 - m_diagonalize : 0.444207E-01 0.528818E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297497E+00 0.354163E-02 - local pseudopotentials : 0.682831E-03 0.812894E-05 - non-local pseudopotentials : 0.280665E+01 0.334124E-01 - hartree potentials : 0.113897E-01 0.135592E-03 - ion-ion interaction : 0.118395E+01 0.140947E-01 - structure factors : 0.902488E-01 0.107439E-02 - phase factors : 0.550747E-04 0.655651E-06 - masking and packing : 0.435479E+00 0.518428E-02 - queue fft : 0.403238E+01 0.480045E-01 - queue fft (serial) : 0.217350E+01 0.258750E-01 - queue fft (message passing): 0.154354E+01 0.183755E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:18:30 2011 <<< -warning: line search expected E= -208.517401 found E= -208.506253 Backtracking to alpha= 0.90 - - -------- - Step 162 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92641307 5.55726510 3.01773991 - 2 Si 14.0000 4.33031983 6.44696423 6.57175281 - 3 Si 14.0000 1.92898183 10.01755380 3.37686746 - 4 Si 14.0000 3.32775108 1.98667552 6.21262526 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15938780 9.33070390 8.71328085 - 7 Mg 12.0000 4.09734510 2.67352543 0.87621187 - 8 O 8.0000 0.10633069 8.33512945 1.61144387 - 9 O 8.0000 5.15040222 3.66909988 7.97804885 - 10 O 8.0000 3.45026940 7.28833527 3.37051860 - 11 O 8.0000 1.80646350 4.71589405 6.21897412 - 12 O 8.0000 0.47848665 6.01816822 9.50483112 - 13 O 8.0000 4.77824626 5.98606111 0.08466160 - 14 O 8.0000 1.24726805 2.18936622 2.37071608 - 15 O 8.0000 4.00946486 9.81486310 7.21877664 - 16 O 8.0000 4.55416714 11.37034065 3.52226521 - 17 O 8.0000 0.70256576 0.63388868 6.06722751 - 18 O 8.0000 0.06907692 7.84346794 5.58537539 - 19 O 8.0000 5.18765598 4.16076139 4.00411733 - 20 H 1.0000 5.49580423 9.37027658 4.82312710 - 21 H 1.0000 -0.23907132 2.63395275 4.76636562 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.728 0.115 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.471 0.908 9.589 > - a= 6.729 b= 10.982 c= 9.744 - alpha= 84.654 beta= 98.591 gamma= 89.024 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.056 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974016017519 47.99999999999999 2.5983982480681789E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.115 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.471 0.908 9.589 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.056 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.729 b= 10.982 c= 9.744 - alpha= 84.654 beta= 98.591 gamma= 89.024 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64311572 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093095E+03 -0.15276E-04 0.15202E-02 - 20 -0.2085093369E+03 -0.24610E-06 0.10165E-05 - 30 -0.2085093374E+03 -0.80975E-08 0.35783E-07 - 40 -0.2085093375E+03 -0.75789E-09 0.51733E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093375E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2426045977E+02 ( 0.50543E+00/electron) - hartree energy : 0.4593006431E+02 ( 0.95688E+00/electron) - exc-corr energy : -0.5249094807E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022176390E+03 ( -0.96294E+01/ion) - - kinetic (planewave) : 0.1473810416E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438640814E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3247774938E+01 ( -0.67662E-01/electron) - V_Coul (planewave) : 0.9186012863E+02 ( 0.19138E+01/electron) - V_xc. (planewave) : -0.6786885413E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8353895487E+00 - - orbital energies: - 0.7103223E+00 ( 19.329eV) - 0.6106328E+00 ( 16.616eV) - 0.5803832E+00 ( 15.793eV) - 0.5663041E+00 ( 15.410eV) - 0.5601436E+00 ( 15.242eV) - 0.5495104E+00 ( 14.953eV) - 0.5471138E+00 ( 14.888eV) - 0.5399705E+00 ( 14.693eV) - 0.5336923E+00 ( 14.523eV) - 0.5161312E+00 ( 14.045eV) - 0.5077033E+00 ( 13.815eV) - 0.4889738E+00 ( 13.306eV) - 0.4703332E+00 ( 12.799eV) - 0.4663014E+00 ( 12.689eV) - 0.4627296E+00 ( 12.592eV) - 0.4322133E+00 ( 11.761eV) - 0.4272011E+00 ( 11.625eV) - 0.4260884E+00 ( 11.595eV) - 0.4026926E+00 ( 10.958eV) - 0.3899658E+00 ( 10.612eV) - 0.3615160E+00 ( 9.837eV) - 0.3540507E+00 ( 9.634eV) - 0.3345338E+00 ( 9.103eV) - 0.3292815E+00 ( 8.960eV) - 0.3202499E+00 ( 8.715eV) - 0.3188322E+00 ( 8.676eV) - 0.3140861E+00 ( 8.547eV) - 0.2999627E+00 ( 8.162eV) - 0.2763467E+00 ( 7.520eV) - 0.2382464E+00 ( 6.483eV) - 0.2082860E+00 ( 5.668eV) - 0.2018243E+00 ( 5.492eV) - 0.1856310E+00 ( 5.051eV) - 0.1842878E+00 ( 5.015eV) - 0.1678605E+00 ( 4.568eV) - 0.1547927E+00 ( 4.212eV) - -0.5482872E-01 ( -1.492eV) - -0.8769846E-01 ( -2.386eV) - -0.1131140E+00 ( -3.078eV) - -0.1285179E+00 ( -3.497eV) - -0.1350046E+00 ( -3.674eV) - -0.1468829E+00 ( -3.997eV) - -0.1750646E+00 ( -4.764eV) - -0.2291988E+00 ( -6.237eV) - -0.2483775E+00 ( -6.759eV) - -0.2852253E+00 ( -7.761eV) - -0.3060045E+00 ( -8.327eV) - -0.3980479E+00 ( -10.832eV) - - Total PSPW energy : -0.2085093375E+03 + 0.7049763E+00 ( 19.184eV) + 0.6118236E+00 ( 16.649eV) + 0.5779296E+00 ( 15.726eV) + 0.5629219E+00 ( 15.318eV) + 0.5564321E+00 ( 15.141eV) + 0.5470854E+00 ( 14.887eV) + 0.5415483E+00 ( 14.736eV) + 0.5406145E+00 ( 14.711eV) + 0.5279712E+00 ( 14.367eV) + 0.5145021E+00 ( 14.000eV) + 0.5049397E+00 ( 13.740eV) + 0.4964673E+00 ( 13.510eV) + 0.4709032E+00 ( 12.814eV) + 0.4644725E+00 ( 12.639eV) + 0.4628867E+00 ( 12.596eV) + 0.4298651E+00 ( 11.697eV) + 0.4254774E+00 ( 11.578eV) + 0.4179688E+00 ( 11.374eV) + 0.4019366E+00 ( 10.937eV) + 0.3875212E+00 ( 10.545eV) + 0.3603230E+00 ( 9.805eV) + 0.3534765E+00 ( 9.619eV) + 0.3413505E+00 ( 9.289eV) + 0.3262280E+00 ( 8.877eV) + 0.3204953E+00 ( 8.721eV) + 0.3199524E+00 ( 8.706eV) + 0.3155400E+00 ( 8.586eV) + 0.2988524E+00 ( 8.132eV) + 0.2729796E+00 ( 7.428eV) + 0.2336285E+00 ( 6.357eV) + 0.2120152E+00 ( 5.769eV) + 0.2030911E+00 ( 5.526eV) + 0.1852245E+00 ( 5.040eV) + 0.1820835E+00 ( 4.955eV) + 0.1654297E+00 ( 4.502eV) + 0.1521358E+00 ( 4.140eV) + -0.5904534E-01 ( -1.607eV) + -0.9419300E-01 ( -2.563eV) + -0.1141052E+00 ( -3.105eV) + -0.1276667E+00 ( -3.474eV) + -0.1370038E+00 ( -3.728eV) + -0.1421548E+00 ( -3.868eV) + -0.1752955E+00 ( -4.770eV) + -0.2283344E+00 ( -6.213eV) + -0.2522869E+00 ( -6.865eV) + -0.2841052E+00 ( -7.731eV) + -0.3145023E+00 ( -8.558eV) + -0.3993504E+00 ( -10.867eV) + + Total PSPW energy : -0.2085231994E+03 === Spin Contamination === @@ -207779,32 +143660,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00055 -0.00528 0.00224 ) - 2 Si ( 0.00055 0.00528 -0.00224 ) - 3 Si ( 0.00141 -0.00195 0.00620 ) - 4 Si ( -0.00141 0.00195 -0.00620 ) + 1 Si ( -0.00422 0.00124 0.00785 ) + 2 Si ( 0.00422 -0.00124 -0.00785 ) + 3 Si ( 0.00314 -0.00575 -0.00068 ) + 4 Si ( -0.00314 0.00575 0.00068 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00274 0.00090 0.00062 ) - 7 Mg ( -0.00274 -0.00090 -0.00062 ) - 8 O ( -0.01441 0.01141 -0.00469 ) - 9 O ( 0.01441 -0.01141 0.00469 ) - 10 O ( 0.00742 -0.00509 0.00199 ) - 11 O ( -0.00742 0.00509 -0.00199 ) - 12 O ( 0.00166 0.00753 0.00484 ) - 13 O ( -0.00166 -0.00753 -0.00484 ) - 14 O ( 0.00989 0.01071 0.00047 ) - 15 O ( -0.00989 -0.01071 -0.00047 ) - 16 O ( -0.00131 0.01075 0.00145 ) - 17 O ( 0.00131 -0.01075 -0.00145 ) - 18 O ( 0.01415 -0.00461 -0.00498 ) - 19 O ( -0.01415 0.00461 0.00498 ) - 20 H ( 0.00106 0.00618 -0.00130 ) - 21 H ( -0.00106 -0.00618 0.00130 ) + 6 Mg ( -0.00425 -0.00231 -0.00121 ) + 7 Mg ( 0.00425 0.00231 0.00121 ) + 8 O ( -0.00174 0.00584 -0.00837 ) + 9 O ( 0.00174 -0.00584 0.00837 ) + 10 O ( 0.00590 0.00413 -0.01242 ) + 11 O ( -0.00590 -0.00413 0.01242 ) + 12 O ( -0.00232 -0.00380 -0.00394 ) + 13 O ( 0.00232 0.00380 0.00394 ) + 14 O ( -0.00352 0.00036 -0.00087 ) + 15 O ( 0.00352 -0.00036 0.00087 ) + 16 O ( -0.00126 -0.00960 -0.00464 ) + 17 O ( 0.00126 0.00960 0.00464 ) + 18 O ( -0.00848 -0.00516 -0.00723 ) + 19 O ( 0.00848 0.00516 0.00723 ) + 20 H ( -0.00181 0.00187 0.00128 ) + 21 H ( 0.00181 -0.00187 -0.00128 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.496651E-01 - |F|/nion = 0.236500E-02 - max|Fatom|= 0.189735E-01 ( 0.976eV/Angstrom) + |F| = 0.396387E-01 + |F|/nion = 0.188756E-02 + max|Fatom|= 0.143532E-01 ( 0.738eV/Angstrom) pseudopotential is not correctly formatted: @@ -207831,23 +143712,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00259 0.00012 0.00011 ) - ( 0.00059 0.00384 0.00155 ) - ( 0.00102 0.00102 0.00395 ) + S = ( -0.00551 -0.00613 0.01040 ) + ( -0.01279 0.00567 -0.01845 ) + ( 0.01490 -0.01636 -0.00003 ) =================================================== - |S| = 0.64803E-02 - pressure = 0.346E-02 au - = 0.102E+01 Mbar - = 0.102E+03 GPa - = 0.101E+07 atm + |S| = 0.34672E-01 + pressure = 0.413E-04 au + = 0.121E-01 Mbar + = 0.121E+01 GPa + = 0.120E+05 atm - dE/da = 0.00260 - dE/db = 0.00384 - dE/dc = 0.00402 - dE/dalpha = -0.01131 - dE/dbeta = -0.00691 - dE/dgamma = -0.00301 + dE/da = -0.00575 + dE/db = 0.00567 + dE/dc = -0.00277 + dE/dalpha = 0.18123 + dE/dbeta = -0.10037 + dE/dgamma = 0.09261 output psi filename:/scratch/talc2/talc2.movecs @@ -207856,8804 +143737,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.308055E+01 - main loop : 0.171213E+02 - epilogue : 0.364349E-01 - total : 0.202382E+02 - cputime/step: 0.203825E+00 ( 84 evalulations, 37 linesearches) + prologue : 0.305849E+01 + main loop : 0.192164E+02 + epilogue : 0.390971E-01 + total : 0.223140E+02 + cputime/step: 0.204430E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.127584E+00 0.151885E-02 - dot products : 0.246412E+01 0.293348E-01 - geodesic : 0.231381E+01 0.275454E-01 - ffm_dgemm : 0.452270E+00 0.538416E-02 - fmf_dgemm : 0.185126E+01 0.220388E-01 - m_diagonalize : 0.439153E-01 0.522801E-03 + FFTs : 0.143164E+00 0.152302E-02 + dot products : 0.298639E+01 0.317701E-01 + geodesic : 0.263815E+01 0.280655E-01 + ffm_dgemm : 0.485871E+00 0.516884E-02 + fmf_dgemm : 0.206675E+01 0.219867E-01 + m_diagonalize : 0.476558E-01 0.506977E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297073E+00 0.353658E-02 - local pseudopotentials : 0.445986E-02 0.530935E-04 - non-local pseudopotentials : 0.323544E+01 0.385171E-01 - hartree potentials : 0.114713E-01 0.136563E-03 - ion-ion interaction : 0.212946E+01 0.253507E-01 - structure factors : 0.107571E+00 0.128061E-02 - phase factors : 0.669956E-04 0.797567E-06 - masking and packing : 0.447202E+00 0.532383E-02 - queue fft : 0.399662E+01 0.475788E-01 - queue fft (serial) : 0.217536E+01 0.258971E-01 - queue fft (message passing): 0.151972E+01 0.180919E-01 + exchange correlation : 0.331561E+00 0.352725E-02 + local pseudopotentials : 0.434327E-02 0.462050E-04 + non-local pseudopotentials : 0.396753E+01 0.422077E-01 + hartree potentials : 0.141411E-01 0.150437E-03 + ion-ion interaction : 0.243080E+01 0.258596E-01 + structure factors : 0.129221E+00 0.137470E-02 + phase factors : 0.691414E-04 0.735547E-06 + masking and packing : 0.428961E+00 0.456342E-02 + queue fft : 0.433850E+01 0.461542E-01 + queue fft (serial) : 0.236896E+01 0.252017E-01 + queue fft (message passing): 0.160467E+01 0.170710E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:18:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:08:24 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 162 -208.50933746 -3.2D-03 0.12533 0.05456 0.00152 0.00728 8882.8 - - - Forcing step in negative mode 1 eval=-1.8D+02 grad=-1.0D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.1D+02 grad=-3.9D-03 step= 9.0D-03 - Forcing step in negative mode 3 eval=-6.4D+01 grad=-8.6D-03 step= 9.0D-03 - Forcing step in negative mode 4 eval=-4.6D+01 grad= 3.4D-03 step=-9.0D-03 - Forcing step in negative mode 5 eval=-3.1D-01 grad= 2.5D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99972622473553 47.99999999999999 2.7377526447480705E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.058 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.536 0.832 9.586 > - reciprocal: b1=< 0.935 0.000 0.150 > - b2=< -0.005 0.573 -0.051 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.721 b= 10.973 c= 9.744 - alpha= 85.100 beta= 99.029 gamma= 89.508 - omega= 707.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64246310 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084992137E+03 -0.43834E-04 0.30592E-02 - 20 -0.2084992962E+03 -0.80396E-06 0.25811E-05 - 30 -0.2084992981E+03 -0.28910E-07 0.49231E-07 - 40 -0.2084992981E+03 -0.94546E-09 0.13599E-08 - 50 -0.2084992981E+03 -0.65452E-09 0.34557E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084992981E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2437987737E+02 ( 0.50791E+00/electron) - hartree energy : 0.4592251579E+02 ( 0.95672E+00/electron) - exc-corr energy : -0.5250970587E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2023405925E+03 ( -0.96353E+01/ion) - - kinetic (planewave) : 0.1474633730E+03 ( 0.30722E+01/electron) - V_local (planewave) : -0.1437864474E+03 ( -0.29956E+01/electron) - V_nl (planewave) : -0.3248441216E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9184503157E+02 ( 0.19134E+01/electron) - V_xc. (planewave) : -0.6789363861E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8346716418E+00 - - orbital energies: - 0.7140089E+00 ( 19.429eV) - 0.6111701E+00 ( 16.631eV) - 0.5816985E+00 ( 15.829eV) - 0.5661916E+00 ( 15.407eV) - 0.5623763E+00 ( 15.303eV) - 0.5506850E+00 ( 14.985eV) - 0.5462879E+00 ( 14.865eV) - 0.5426422E+00 ( 14.766eV) - 0.5375491E+00 ( 14.628eV) - 0.5168010E+00 ( 14.063eV) - 0.5090067E+00 ( 13.851eV) - 0.4887954E+00 ( 13.301eV) - 0.4735537E+00 ( 12.886eV) - 0.4683305E+00 ( 12.744eV) - 0.4634203E+00 ( 12.610eV) - 0.4334151E+00 ( 11.794eV) - 0.4287340E+00 ( 11.667eV) - 0.4264872E+00 ( 11.605eV) - 0.4058776E+00 ( 11.045eV) - 0.3915108E+00 ( 10.654eV) - 0.3626191E+00 ( 9.867eV) - 0.3553804E+00 ( 9.670eV) - 0.3351587E+00 ( 9.120eV) - 0.3306388E+00 ( 8.997eV) - 0.3224399E+00 ( 8.774eV) - 0.3192653E+00 ( 8.688eV) - 0.3163275E+00 ( 8.608eV) - 0.3016170E+00 ( 8.207eV) - 0.2781556E+00 ( 7.569eV) - 0.2395087E+00 ( 6.517eV) - 0.2089167E+00 ( 5.685eV) - 0.2019066E+00 ( 5.494eV) - 0.1861194E+00 ( 5.065eV) - 0.1841002E+00 ( 5.010eV) - 0.1695991E+00 ( 4.615eV) - 0.1558399E+00 ( 4.241eV) - -0.5208636E-01 ( -1.417eV) - -0.8761942E-01 ( -2.384eV) - -0.1133769E+00 ( -3.085eV) - -0.1274219E+00 ( -3.467eV) - -0.1337905E+00 ( -3.641eV) - -0.1450214E+00 ( -3.946eV) - -0.1745683E+00 ( -4.750eV) - -0.2282531E+00 ( -6.211eV) - -0.2471324E+00 ( -6.725eV) - -0.2841439E+00 ( -7.732eV) - -0.3054498E+00 ( -8.312eV) - -0.3973323E+00 ( -10.812eV) - - Total PSPW energy : -0.2084992981E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308210E+01 - main loop : 0.138921E+02 - epilogue : 0.347509E-01 - total : 0.170089E+02 - cputime/step: 0.149377E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114786E+00 0.123425E-02 - dot products : 0.247544E+01 0.266177E-01 - geodesic : 0.258451E+01 0.277904E-01 - ffm_dgemm : 0.509571E+00 0.547925E-02 - fmf_dgemm : 0.200110E+01 0.215172E-01 - m_diagonalize : 0.491617E-01 0.528620E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329526E+00 0.354329E-02 - local pseudopotentials : 0.588894E-03 0.633219E-05 - non-local pseudopotentials : 0.308484E+01 0.331704E-01 - hartree potentials : 0.123708E-01 0.133020E-03 - ion-ion interaction : 0.147780E+01 0.158903E-01 - structure factors : 0.106623E+00 0.114649E-02 - phase factors : 0.591278E-04 0.635783E-06 - masking and packing : 0.490157E+00 0.527050E-02 - queue fft : 0.444126E+01 0.477555E-01 - queue fft (serial) : 0.238831E+01 0.256808E-01 - queue fft (message passing): 0.172360E+01 0.185334E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:07 2011 <<< - Line search: - step= 0.90 grad=-7.8D-04 hess= 1.3D-02 energy= -208.499298 mode=bracket - new step= 0.03 predicted energy= -208.509349 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970089291719 47.99999999999999 2.9910708281022380E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.113 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.473 0.905 9.589 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.729 b= 10.981 c= 9.744 - alpha= 84.668 beta= 98.606 gamma= 89.040 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64309320 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085092791E+03 -0.41488E-04 0.29023E-02 - 20 -0.2085093565E+03 -0.75855E-06 0.24378E-05 - 30 -0.2085093583E+03 -0.28556E-07 0.48123E-07 - 40 -0.2085093584E+03 -0.78671E-09 0.14349E-08 - 50 -0.2085093584E+03 -0.65262E-09 0.33134E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093584E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2426405974E+02 ( 0.50550E+00/electron) - hartree energy : 0.4592996874E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249157433E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022215584E+03 ( -0.96296E+01/ion) - - kinetic (planewave) : 0.1473841019E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438622266E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248069621E+01 ( -0.67668E-01/electron) - V_Coul (planewave) : 0.9185993747E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786968336E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353685409E+00 - - orbital energies: - 0.7104421E+00 ( 19.332eV) - 0.6106554E+00 ( 16.617eV) - 0.5804323E+00 ( 15.794eV) - 0.5663004E+00 ( 15.410eV) - 0.5601932E+00 ( 15.244eV) - 0.5495539E+00 ( 14.954eV) - 0.5471030E+00 ( 14.888eV) - 0.5400457E+00 ( 14.696eV) - 0.5337811E+00 ( 14.525eV) - 0.5161480E+00 ( 14.045eV) - 0.5077367E+00 ( 13.816eV) - 0.4889672E+00 ( 13.306eV) - 0.4704149E+00 ( 12.801eV) - 0.4663640E+00 ( 12.691eV) - 0.4627595E+00 ( 12.592eV) - 0.4322407E+00 ( 11.762eV) - 0.4272460E+00 ( 11.626eV) - 0.4261045E+00 ( 11.595eV) - 0.4027965E+00 ( 10.961eV) - 0.3900056E+00 ( 10.613eV) - 0.3615590E+00 ( 9.839eV) - 0.3540957E+00 ( 9.636eV) - 0.3345391E+00 ( 9.103eV) - 0.3293195E+00 ( 8.961eV) - 0.3203160E+00 ( 8.716eV) - 0.3188548E+00 ( 8.677eV) - 0.3141589E+00 ( 8.549eV) - 0.3000023E+00 ( 8.164eV) - 0.2763945E+00 ( 7.521eV) - 0.2382878E+00 ( 6.484eV) - 0.2082988E+00 ( 5.668eV) - 0.2018260E+00 ( 5.492eV) - 0.1856436E+00 ( 5.052eV) - 0.1842863E+00 ( 5.015eV) - 0.1679231E+00 ( 4.569eV) - 0.1548215E+00 ( 4.213eV) - -0.5474339E-01 ( -1.490eV) - -0.8769664E-01 ( -2.386eV) - -0.1131238E+00 ( -3.078eV) - -0.1284805E+00 ( -3.496eV) - -0.1349677E+00 ( -3.673eV) - -0.1468172E+00 ( -3.995eV) - -0.1750473E+00 ( -4.763eV) - -0.2291689E+00 ( -6.236eV) - -0.2483371E+00 ( -6.758eV) - -0.2851910E+00 ( -7.761eV) - -0.3059875E+00 ( -8.326eV) - -0.3980265E+00 ( -10.831eV) - - Total PSPW energy : -0.2085093584E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308832E+01 - main loop : 0.141450E+02 - epilogue : 0.365930E-01 - total : 0.172699E+02 - cputime/step: 0.152096E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113157E+00 0.121674E-02 - dot products : 0.256443E+01 0.275745E-01 - geodesic : 0.263593E+01 0.283433E-01 - ffm_dgemm : 0.497188E+00 0.534610E-02 - fmf_dgemm : 0.203826E+01 0.219168E-01 - m_diagonalize : 0.476389E-01 0.512246E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329019E+00 0.353784E-02 - local pseudopotentials : 0.540018E-03 0.580665E-05 - non-local pseudopotentials : 0.330205E+01 0.355059E-01 - hartree potentials : 0.128131E-01 0.137775E-03 - ion-ion interaction : 0.147816E+01 0.158942E-01 - structure factors : 0.109789E+00 0.118052E-02 - phase factors : 0.662804E-04 0.712692E-06 - masking and packing : 0.474071E+00 0.509754E-02 - queue fft : 0.439913E+01 0.473025E-01 - queue fft (serial) : 0.240121E+01 0.258195E-01 - queue fft (message passing): 0.166384E+01 0.178907E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:24 2011 <<< - - -------- - Step 163 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92569875 5.55603476 3.01770160 - 2 Si 14.0000 4.32868818 6.44357759 6.57169860 - 3 Si 14.0000 1.92821295 10.01574226 3.37693576 - 4 Si 14.0000 3.32617398 1.98387010 6.21246444 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15732185 9.32755399 8.71325873 - 7 Mg 12.0000 4.09706508 2.67205837 0.87614147 - 8 O 8.0000 0.10598519 8.33457683 1.61149461 - 9 O 8.0000 5.14840174 3.66503553 7.97790560 - 10 O 8.0000 3.44963565 7.28620244 3.37036923 - 11 O 8.0000 1.80475128 4.71340992 6.21903098 - 12 O 8.0000 0.47629608 6.01502077 9.50472966 - 13 O 8.0000 4.77809085 5.98459159 0.08467054 - 14 O 8.0000 1.24675773 2.18837176 2.37075179 - 15 O 8.0000 4.00762920 9.81124060 7.21864841 - 16 O 8.0000 4.55319516 11.36788691 3.52220216 - 17 O 8.0000 0.70119176 0.63172545 6.06719804 - 18 O 8.0000 0.06787051 7.84153321 5.58527538 - 19 O 8.0000 5.18651642 4.15807914 4.00412482 - 20 H 1.0000 5.49444288 9.36716689 4.82307956 - 21 H 1.0000 -0.24005596 2.63244547 4.76632064 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.728 0.113 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.473 0.905 9.589 > - a= 6.729 b= 10.981 c= 9.744 - alpha= 84.668 beta= 98.606 gamma= 89.040 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:24 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.113 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.473 0.905 9.589 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.729 b= 10.981 c= 9.744 - alpha= 84.668 beta= 98.606 gamma= 89.040 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64309320 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093584E+03 -0.26225E-09 0.23877E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093584E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2426406004E+02 ( 0.50550E+00/electron) - hartree energy : 0.4592996908E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249157446E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022215584E+03 ( -0.96296E+01/ion) - - kinetic (planewave) : 0.1473841019E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438622270E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248069498E+01 ( -0.67668E-01/electron) - V_Coul (planewave) : 0.9185993816E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786968354E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353685389E+00 - - orbital energies: - 0.7104421E+00 ( 19.332eV) - 0.6106554E+00 ( 16.617eV) - 0.5804323E+00 ( 15.794eV) - 0.5663004E+00 ( 15.410eV) - 0.5601932E+00 ( 15.244eV) - 0.5495539E+00 ( 14.954eV) - 0.5471030E+00 ( 14.888eV) - 0.5400457E+00 ( 14.696eV) - 0.5337811E+00 ( 14.525eV) - 0.5161480E+00 ( 14.045eV) - 0.5077367E+00 ( 13.816eV) - 0.4889672E+00 ( 13.306eV) - 0.4704149E+00 ( 12.801eV) - 0.4663640E+00 ( 12.691eV) - 0.4627595E+00 ( 12.592eV) - 0.4322407E+00 ( 11.762eV) - 0.4272460E+00 ( 11.626eV) - 0.4261045E+00 ( 11.595eV) - 0.4027965E+00 ( 10.961eV) - 0.3900056E+00 ( 10.613eV) - 0.3615590E+00 ( 9.839eV) - 0.3540957E+00 ( 9.636eV) - 0.3345391E+00 ( 9.103eV) - 0.3293195E+00 ( 8.961eV) - 0.3203160E+00 ( 8.716eV) - 0.3188548E+00 ( 8.677eV) - 0.3141589E+00 ( 8.549eV) - 0.3000023E+00 ( 8.164eV) - 0.2763946E+00 ( 7.521eV) - 0.2382878E+00 ( 6.484eV) - 0.2082988E+00 ( 5.668eV) - 0.2018260E+00 ( 5.492eV) - 0.1856436E+00 ( 5.052eV) - 0.1842863E+00 ( 5.015eV) - 0.1679231E+00 ( 4.569eV) - 0.1548215E+00 ( 4.213eV) - -0.5474340E-01 ( -1.490eV) - -0.8769665E-01 ( -2.386eV) - -0.1131238E+00 ( -3.078eV) - -0.1284805E+00 ( -3.496eV) - -0.1349677E+00 ( -3.673eV) - -0.1468172E+00 ( -3.995eV) - -0.1750473E+00 ( -4.763eV) - -0.2291689E+00 ( -6.236eV) - -0.2483371E+00 ( -6.758eV) - -0.2851910E+00 ( -7.761eV) - -0.3059875E+00 ( -8.326eV) - -0.3980265E+00 ( -10.831eV) - - Total PSPW energy : -0.2085093584E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00064 -0.00533 0.00220 ) - 2 Si ( 0.00064 0.00533 -0.00220 ) - 3 Si ( 0.00142 -0.00202 0.00626 ) - 4 Si ( -0.00142 0.00202 -0.00626 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00280 0.00092 0.00065 ) - 7 Mg ( -0.00280 -0.00092 -0.00065 ) - 8 O ( -0.01444 0.01132 -0.00478 ) - 9 O ( 0.01444 -0.01132 0.00478 ) - 10 O ( 0.00741 -0.00515 0.00201 ) - 11 O ( -0.00741 0.00515 -0.00201 ) - 12 O ( 0.00168 0.00755 0.00488 ) - 13 O ( -0.00168 -0.00755 -0.00488 ) - 14 O ( 0.00988 0.01076 0.00053 ) - 15 O ( -0.00988 -0.01076 -0.00053 ) - 16 O ( -0.00126 0.01063 0.00145 ) - 17 O ( 0.00126 -0.01063 -0.00145 ) - 18 O ( 0.01416 -0.00454 -0.00498 ) - 19 O ( -0.01416 0.00454 0.00498 ) - 20 H ( 0.00109 0.00612 -0.00128 ) - 21 H ( -0.00109 -0.00612 0.00128 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.496636E-01 - |F|/nion = 0.236493E-02 - max|Fatom|= 0.189633E-01 ( 0.975eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00216 -0.00038 -0.00028 ) - ( -0.00040 0.00382 0.00101 ) - ( 0.00044 0.00056 0.00383 ) - =================================================== - |S| = 0.59848E-02 - pressure = 0.327E-02 au - = 0.962E+00 Mbar - = 0.962E+02 GPa - = 0.949E+06 atm - - - dE/da = 0.00215 - dE/db = 0.00382 - dE/dc = 0.00390 - dE/dalpha = -0.00622 - dE/dbeta = -0.00298 - dE/dgamma = 0.00319 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222111E+00 - main loop : 0.555440E+01 - epilogue : 0.363560E-01 - total : 0.581286E+01 - cputime/step: 0.138860E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329819E-01 0.824547E-02 - dot products : 0.329624E+00 0.824060E-01 - geodesic : 0.433781E-01 0.108445E-01 - ffm_dgemm : 0.139642E-01 0.349104E-02 - fmf_dgemm : 0.407341E-01 0.101835E-01 - m_diagonalize : 0.249314E-02 0.623286E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141101E-01 0.352752E-02 - local pseudopotentials : 0.465369E-02 0.116342E-02 - non-local pseudopotentials : 0.543240E+00 0.135810E+00 - hartree potentials : 0.590563E-03 0.147641E-03 - ion-ion interaction : 0.124074E+01 0.310186E+00 - structure factors : 0.314696E-01 0.786740E-02 - phase factors : 0.648499E-04 0.162125E-04 - masking and packing : 0.447979E-01 0.111995E-01 - queue fft : 0.183120E+00 0.457799E-01 - queue fft (serial) : 0.100983E+00 0.252457E-01 - queue fft (message passing): 0.677114E-01 0.169278E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:30 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 163 -208.50935839 -2.1D-05 0.12431 0.05448 0.00007 0.00028 8923.0 - ok ok - - Forcing step in negative mode 1 eval=-9.6D+01 grad=-7.4D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-6.3D+01 grad= 2.0D-03 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.0D+01 grad=-3.4D-03 step= 9.0D-03 - Forcing step in negative mode 4 eval=-4.1D+01 grad= 4.7D-03 step=-9.0D-03 - Forcing step in negative mode 5 eval=-2.6D-01 grad= 2.1D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99941056731725 48.00000000000001 5.8943268275157834E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.168 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.578 0.820 9.580 > - reciprocal: b1=< 0.935 0.000 0.154 > - b2=< -0.014 0.573 -0.051 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.720 b= 10.973 c= 9.744 - alpha= 85.175 beta= 99.196 gamma= 88.571 - omega= 706.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64263677 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084744538E+03 -0.59232E-04 0.36537E-02 - 20 -0.2084745532E+03 -0.77538E-06 0.34632E-05 - 30 -0.2084745553E+03 -0.43410E-07 0.10701E-06 - 40 -0.2084745554E+03 -0.22948E-08 0.23915E-08 - 50 -0.2084745554E+03 -0.94711E-09 0.85454E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084745554E+03 ( -0.99274E+01/ion) - total orbital energy: 0.2447562042E+02 ( 0.50991E+00/electron) - hartree energy : 0.4587781645E+02 ( 0.95579E+00/electron) - exc-corr energy : -0.5250857996E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2024553187E+03 ( -0.96407E+01/ion) - - kinetic (planewave) : 0.1474244316E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1435832478E+03 ( -0.29913E+01/electron) - V_nl (planewave) : -0.3229657000E+01 ( -0.67285E-01/electron) - V_Coul (planewave) : 0.9175563291E+02 ( 0.19116E+01/electron) - V_xc. (planewave) : -0.6789153933E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8339785329E+00 - - orbital energies: - 0.7133477E+00 ( 19.411eV) - 0.6133114E+00 ( 16.689eV) - 0.5836018E+00 ( 15.881eV) - 0.5694874E+00 ( 15.497eV) - 0.5635923E+00 ( 15.336eV) - 0.5498461E+00 ( 14.962eV) - 0.5473329E+00 ( 14.894eV) - 0.5424128E+00 ( 14.760eV) - 0.5376306E+00 ( 14.630eV) - 0.5201139E+00 ( 14.153eV) - 0.5097255E+00 ( 13.870eV) - 0.4911208E+00 ( 13.364eV) - 0.4739030E+00 ( 12.896eV) - 0.4692701E+00 ( 12.770eV) - 0.4634278E+00 ( 12.611eV) - 0.4351649E+00 ( 11.842eV) - 0.4292864E+00 ( 11.682eV) - 0.4283817E+00 ( 11.657eV) - 0.4060341E+00 ( 11.049eV) - 0.3912708E+00 ( 10.647eV) - 0.3651037E+00 ( 9.935eV) - 0.3555903E+00 ( 9.676eV) - 0.3388305E+00 ( 9.220eV) - 0.3306375E+00 ( 8.997eV) - 0.3225599E+00 ( 8.777eV) - 0.3199993E+00 ( 8.708eV) - 0.3166394E+00 ( 8.616eV) - 0.3035035E+00 ( 8.259eV) - 0.2803448E+00 ( 7.629eV) - 0.2388448E+00 ( 6.499eV) - 0.2092904E+00 ( 5.695eV) - 0.2047163E+00 ( 5.571eV) - 0.1884351E+00 ( 5.128eV) - 0.1858366E+00 ( 5.057eV) - 0.1688905E+00 ( 4.596eV) - 0.1564294E+00 ( 4.257eV) - -0.5349720E-01 ( -1.456eV) - -0.8695758E-01 ( -2.366eV) - -0.1123734E+00 ( -3.058eV) - -0.1259996E+00 ( -3.429eV) - -0.1309433E+00 ( -3.563eV) - -0.1446865E+00 ( -3.937eV) - -0.1732472E+00 ( -4.714eV) - -0.2274832E+00 ( -6.190eV) - -0.2463629E+00 ( -6.704eV) - -0.2831879E+00 ( -7.706eV) - -0.3046664E+00 ( -8.290eV) - -0.3966986E+00 ( -10.795eV) - - Total PSPW energy : -0.2084745554E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310169E+01 - main loop : 0.150945E+02 - epilogue : 0.388279E-01 - total : 0.182350E+02 - cputime/step: 0.147985E+00 ( 102 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124368E+00 0.121930E-02 - dot products : 0.276405E+01 0.270986E-01 - geodesic : 0.282823E+01 0.277278E-01 - ffm_dgemm : 0.538916E+00 0.528349E-02 - fmf_dgemm : 0.215476E+01 0.211251E-01 - m_diagonalize : 0.522032E-01 0.511796E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.360575E+00 0.353505E-02 - local pseudopotentials : 0.604153E-03 0.592307E-05 - non-local pseudopotentials : 0.345859E+01 0.339077E-01 - hartree potentials : 0.136580E-01 0.133902E-03 - ion-ion interaction : 0.147825E+01 0.144926E-01 - structure factors : 0.112300E+00 0.110098E-02 - phase factors : 0.588894E-04 0.577347E-06 - masking and packing : 0.514798E+00 0.504704E-02 - queue fft : 0.481220E+01 0.471785E-01 - queue fft (serial) : 0.261680E+01 0.256549E-01 - queue fft (message passing): 0.182670E+01 0.179088E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:48 2011 <<< - Line search: - step= 1.00 grad=-6.9D-04 hess= 3.5D-02 energy= -208.474555 mode=bracket - new step= 0.01 predicted energy= -208.509362 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99957165831439 48.00000000000001 4.2834168561256547E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.113 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.474 0.905 9.589 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.729 b= 10.981 c= 9.744 - alpha= 84.673 beta= 98.612 gamma= 89.036 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64308842 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085092633E+03 -0.59150E-04 0.36133E-02 - 20 -0.2085093627E+03 -0.75647E-06 0.34541E-05 - 30 -0.2085093647E+03 -0.41240E-07 0.10039E-06 - 40 -0.2085093648E+03 -0.20540E-08 0.22747E-08 - 50 -0.2085093648E+03 -0.99203E-09 0.49898E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093648E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2426593114E+02 ( 0.50554E+00/electron) - hartree energy : 0.4592972113E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249179350E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022237492E+03 ( -0.96297E+01/ion) - - kinetic (planewave) : 0.1473852309E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438604725E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248301737E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9185944226E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786996786E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353571047E+00 - - orbital energies: - 0.7104737E+00 ( 19.333eV) - 0.6106756E+00 ( 16.617eV) - 0.5804536E+00 ( 15.795eV) - 0.5663286E+00 ( 15.411eV) - 0.5602095E+00 ( 15.244eV) - 0.5495502E+00 ( 14.954eV) - 0.5471057E+00 ( 14.888eV) - 0.5400763E+00 ( 14.696eV) - 0.5338062E+00 ( 14.526eV) - 0.5161817E+00 ( 14.046eV) - 0.5077523E+00 ( 13.817eV) - 0.4889880E+00 ( 13.306eV) - 0.4704428E+00 ( 12.802eV) - 0.4663927E+00 ( 12.691eV) - 0.4627706E+00 ( 12.593eV) - 0.4322610E+00 ( 11.763eV) - 0.4272621E+00 ( 11.626eV) - 0.4261219E+00 ( 11.595eV) - 0.4028217E+00 ( 10.961eV) - 0.3900101E+00 ( 10.613eV) - 0.3615868E+00 ( 9.839eV) - 0.3541088E+00 ( 9.636eV) - 0.3345774E+00 ( 9.104eV) - 0.3293344E+00 ( 8.962eV) - 0.3203332E+00 ( 8.717eV) - 0.3188717E+00 ( 8.677eV) - 0.3141867E+00 ( 8.550eV) - 0.3000333E+00 ( 8.164eV) - 0.2764237E+00 ( 7.522eV) - 0.2382947E+00 ( 6.484eV) - 0.2083087E+00 ( 5.668eV) - 0.2018538E+00 ( 5.493eV) - 0.1856667E+00 ( 5.052eV) - 0.1842994E+00 ( 5.015eV) - 0.1679307E+00 ( 4.570eV) - 0.1548389E+00 ( 4.213eV) - -0.5472758E-01 ( -1.489eV) - -0.8768823E-01 ( -2.386eV) - -0.1131168E+00 ( -3.078eV) - -0.1284540E+00 ( -3.495eV) - -0.1349295E+00 ( -3.672eV) - -0.1467938E+00 ( -3.994eV) - -0.1750280E+00 ( -4.763eV) - -0.2291530E+00 ( -6.236eV) - -0.2483176E+00 ( -6.757eV) - -0.2851729E+00 ( -7.760eV) - -0.3059720E+00 ( -8.326eV) - -0.3980139E+00 ( -10.831eV) - - Total PSPW energy : -0.2085093648E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310007E+01 - main loop : 0.149517E+02 - epilogue : 0.393479E-01 - total : 0.180911E+02 - cputime/step: 0.151027E+00 ( 99 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.120060E+00 0.121273E-02 - dot products : 0.275413E+01 0.278195E-01 - geodesic : 0.279249E+01 0.282070E-01 - ffm_dgemm : 0.520753E+00 0.526014E-02 - fmf_dgemm : 0.214616E+01 0.216783E-01 - m_diagonalize : 0.502889E-01 0.507969E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350286E+00 0.353824E-02 - local pseudopotentials : 0.610113E-03 0.616276E-05 - non-local pseudopotentials : 0.355747E+01 0.359340E-01 - hartree potentials : 0.136292E-01 0.137669E-03 - ion-ion interaction : 0.147792E+01 0.149285E-01 - structure factors : 0.112987E+00 0.114128E-02 - phase factors : 0.560284E-04 0.565943E-06 - masking and packing : 0.498386E+00 0.503421E-02 - queue fft : 0.466194E+01 0.470903E-01 - queue fft (serial) : 0.254696E+01 0.257268E-01 - queue fft (message passing): 0.175822E+01 0.177598E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:07 2011 <<< - - -------- - Step 164 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92535526 5.55586229 3.01767236 - 2 Si 14.0000 4.32791746 6.44336968 6.57164886 - 3 Si 14.0000 1.92783704 10.01556478 3.37694436 - 4 Si 14.0000 3.32543568 1.98366719 6.21237686 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15634378 9.32693775 8.71320948 - 7 Mg 12.0000 4.09692894 2.67229422 0.87611174 - 8 O 8.0000 0.10581663 8.33445820 1.61150326 - 9 O 8.0000 5.14745608 3.66477377 7.97781796 - 10 O 8.0000 3.44929782 7.28617431 3.37030356 - 11 O 8.0000 1.80397489 4.71305766 6.21901766 - 12 O 8.0000 0.47525106 6.01430605 9.50464841 - 13 O 8.0000 4.77802166 5.98492592 0.08467281 - 14 O 8.0000 1.24650305 2.18831504 2.37075330 - 15 O 8.0000 4.00676966 9.81091693 7.21856792 - 16 O 8.0000 4.55274078 11.36794376 3.52216414 - 17 O 8.0000 0.70053193 0.63128821 6.06715708 - 18 O 8.0000 0.06728457 7.84105477 5.58521394 - 19 O 8.0000 5.18598814 4.15817720 4.00410728 - 20 H 1.0000 5.49381688 9.36720246 4.82303897 - 21 H 1.0000 -0.24054417 2.63202951 4.76628226 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.728 0.113 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.474 0.905 9.589 > - a= 6.729 b= 10.981 c= 9.744 - alpha= 84.673 beta= 98.612 gamma= 89.036 - omega= 708.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:07 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.728 0.113 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.474 0.905 9.589 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.729 b= 10.981 c= 9.744 - alpha= 84.673 beta= 98.612 gamma= 89.036 - omega= 708.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64308842 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093648E+03 -0.44307E-09 0.49866E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093648E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2426593140E+02 ( 0.50554E+00/electron) - hartree energy : 0.4592972137E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249179345E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022237492E+03 ( -0.96297E+01/ion) - - kinetic (planewave) : 0.1473852301E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438604731E+03 ( -0.29971E+01/electron) - V_nl (planewave) : -0.3248300591E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9185944273E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6786996778E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353571021E+00 - - orbital energies: - 0.7104737E+00 ( 19.333eV) - 0.6106756E+00 ( 16.617eV) - 0.5804536E+00 ( 15.795eV) - 0.5663286E+00 ( 15.411eV) - 0.5602094E+00 ( 15.244eV) - 0.5495502E+00 ( 14.954eV) - 0.5471057E+00 ( 14.888eV) - 0.5400763E+00 ( 14.696eV) - 0.5338062E+00 ( 14.526eV) - 0.5161817E+00 ( 14.046eV) - 0.5077523E+00 ( 13.817eV) - 0.4889880E+00 ( 13.306eV) - 0.4704428E+00 ( 12.802eV) - 0.4663927E+00 ( 12.691eV) - 0.4627706E+00 ( 12.593eV) - 0.4322610E+00 ( 11.763eV) - 0.4272621E+00 ( 11.626eV) - 0.4261219E+00 ( 11.595eV) - 0.4028217E+00 ( 10.961eV) - 0.3900101E+00 ( 10.613eV) - 0.3615868E+00 ( 9.839eV) - 0.3541088E+00 ( 9.636eV) - 0.3345774E+00 ( 9.104eV) - 0.3293344E+00 ( 8.962eV) - 0.3203332E+00 ( 8.717eV) - 0.3188717E+00 ( 8.677eV) - 0.3141867E+00 ( 8.550eV) - 0.3000333E+00 ( 8.164eV) - 0.2764237E+00 ( 7.522eV) - 0.2382947E+00 ( 6.484eV) - 0.2083087E+00 ( 5.668eV) - 0.2018538E+00 ( 5.493eV) - 0.1856667E+00 ( 5.052eV) - 0.1842994E+00 ( 5.015eV) - 0.1679307E+00 ( 4.570eV) - 0.1548389E+00 ( 4.213eV) - -0.5472757E-01 ( -1.489eV) - -0.8768825E-01 ( -2.386eV) - -0.1131168E+00 ( -3.078eV) - -0.1284540E+00 ( -3.495eV) - -0.1349295E+00 ( -3.672eV) - -0.1467938E+00 ( -3.994eV) - -0.1750280E+00 ( -4.763eV) - -0.2291530E+00 ( -6.236eV) - -0.2483176E+00 ( -6.757eV) - -0.2851729E+00 ( -7.760eV) - -0.3059720E+00 ( -8.326eV) - -0.3980139E+00 ( -10.831eV) - - Total PSPW energy : -0.2085093648E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00069 -0.00534 0.00221 ) - 2 Si ( 0.00069 0.00534 -0.00221 ) - 3 Si ( 0.00144 -0.00199 0.00629 ) - 4 Si ( -0.00144 0.00199 -0.00629 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00284 0.00092 0.00063 ) - 7 Mg ( -0.00284 -0.00092 -0.00063 ) - 8 O ( -0.01449 0.01131 -0.00483 ) - 9 O ( 0.01449 -0.01131 0.00483 ) - 10 O ( 0.00739 -0.00518 0.00203 ) - 11 O ( -0.00739 0.00518 -0.00203 ) - 12 O ( 0.00167 0.00754 0.00489 ) - 13 O ( -0.00167 -0.00754 -0.00489 ) - 14 O ( 0.00988 0.01079 0.00049 ) - 15 O ( -0.00988 -0.01079 -0.00049 ) - 16 O ( -0.00129 0.01059 0.00144 ) - 17 O ( 0.00129 -0.01059 -0.00144 ) - 18 O ( 0.01414 -0.00453 -0.00499 ) - 19 O ( -0.01414 0.00453 0.00499 ) - 20 H ( 0.00111 0.00610 -0.00128 ) - 21 H ( -0.00111 -0.00610 0.00128 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.496893E-01 - |F|/nion = 0.236616E-02 - max|Fatom|= 0.190021E-01 ( 0.977eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00208 -0.00026 -0.00044 ) - ( -0.00024 0.00377 0.00090 ) - ( 0.00020 0.00048 0.00376 ) - =================================================== - |S| = 0.58353E-02 - pressure = 0.320E-02 au - = 0.942E+00 Mbar - = 0.942E+02 GPa - = 0.930E+06 atm - - - dE/da = 0.00208 - dE/db = 0.00377 - dE/dc = 0.00385 - dE/dalpha = -0.00529 - dE/dbeta = -0.00136 - dE/dgamma = 0.00200 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223055E+00 - main loop : 0.553093E+01 - epilogue : 0.357640E-01 - total : 0.578975E+01 - cputime/step: 0.138273E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.332053E-01 0.830132E-02 - dot products : 0.320275E+00 0.800688E-01 - geodesic : 0.449798E-01 0.112450E-01 - ffm_dgemm : 0.146599E-01 0.366497E-02 - fmf_dgemm : 0.427010E-01 0.106753E-01 - m_diagonalize : 0.253105E-02 0.632763E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141740E-01 0.354350E-02 - local pseudopotentials : 0.467300E-02 0.116825E-02 - non-local pseudopotentials : 0.505873E+00 0.126468E+00 - hartree potentials : 0.553608E-03 0.138402E-03 - ion-ion interaction : 0.124137E+01 0.310342E+00 - structure factors : 0.319984E-01 0.799960E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.486381E-01 0.121595E-01 - queue fft : 0.195753E+00 0.489382E-01 - queue fft (serial) : 0.104239E+00 0.260598E-01 - queue fft (message passing): 0.772839E-01 0.193210E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 164 -208.50936483 -6.4D-06 0.12416 0.05448 0.00002 0.00010 8965.1 - ok ok - - Forcing step in negative mode 1 eval=-5.8D+01 grad=-6.1D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-4.3D+01 grad= 2.7D-03 step=-9.0D-03 - Forcing step in negative mode 3 eval=-3.5D+01 grad= 4.5D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-2.9D+01 grad=-3.3D-03 step= 9.0D-03 - Forcing step in negative mode 5 eval=-2.5D-01 grad= 2.1D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969304795795 48.00000000000000 3.0695204204533866E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.717 0.177 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.541 0.801 9.588 > - reciprocal: b1=< 0.935 0.000 0.150 > - b2=< -0.015 0.573 -0.050 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.720 b= 10.972 c= 9.744 - alpha= 85.284 beta= 98.969 gamma= 88.491 - omega= 706.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64247976 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085008156E+03 -0.52427E-04 0.33050E-02 - 20 -0.2085009029E+03 -0.61474E-06 0.28696E-05 - 30 -0.2085009044E+03 -0.29683E-07 0.69668E-07 - 40 -0.2085009045E+03 -0.99766E-09 0.17655E-08 - 50 -0.2085009045E+03 -0.57605E-09 0.36618E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085009045E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2443674950E+02 ( 0.50910E+00/electron) - hartree energy : 0.4591946151E+02 ( 0.95666E+00/electron) - exc-corr energy : -0.5250661880E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2024007581E+03 ( -0.96381E+01/ion) - - kinetic (planewave) : 0.1474515693E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1437089571E+03 ( -0.29939E+01/electron) - V_nl (planewave) : -0.3255601361E+01 ( -0.67825E-01/electron) - V_Coul (planewave) : 0.9183892303E+02 ( 0.19133E+01/electron) - V_xc. (planewave) : -0.6788918442E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8342727065E+00 - - orbital energies: - 0.7130301E+00 ( 19.403eV) - 0.6130554E+00 ( 16.682eV) - 0.5829995E+00 ( 15.864eV) - 0.5693839E+00 ( 15.494eV) - 0.5617435E+00 ( 15.286eV) - 0.5489152E+00 ( 14.937eV) - 0.5467870E+00 ( 14.879eV) - 0.5418424E+00 ( 14.744eV) - 0.5357884E+00 ( 14.580eV) - 0.5193888E+00 ( 14.133eV) - 0.5098733E+00 ( 13.874eV) - 0.4920666E+00 ( 13.390eV) - 0.4736368E+00 ( 12.888eV) - 0.4690915E+00 ( 12.765eV) - 0.4631606E+00 ( 12.603eV) - 0.4346022E+00 ( 11.826eV) - 0.4283161E+00 ( 11.655eV) - 0.4274686E+00 ( 11.632eV) - 0.4047576E+00 ( 11.014eV) - 0.3901901E+00 ( 10.618eV) - 0.3642265E+00 ( 9.911eV) - 0.3553708E+00 ( 9.670eV) - 0.3385617E+00 ( 9.213eV) - 0.3300675E+00 ( 8.982eV) - 0.3220307E+00 ( 8.763eV) - 0.3202856E+00 ( 8.715eV) - 0.3161726E+00 ( 8.604eV) - 0.3033195E+00 ( 8.254eV) - 0.2793631E+00 ( 7.602eV) - 0.2385105E+00 ( 6.490eV) - 0.2091445E+00 ( 5.691eV) - 0.2046784E+00 ( 5.570eV) - 0.1879991E+00 ( 5.116eV) - 0.1856091E+00 ( 5.051eV) - 0.1684823E+00 ( 4.585eV) - 0.1562426E+00 ( 4.252eV) - -0.5374352E-01 ( -1.462eV) - -0.8719610E-01 ( -2.373eV) - -0.1120896E+00 ( -3.050eV) - -0.1262864E+00 ( -3.436eV) - -0.1310763E+00 ( -3.567eV) - -0.1448021E+00 ( -3.940eV) - -0.1730410E+00 ( -4.709eV) - -0.2279295E+00 ( -6.202eV) - -0.2465502E+00 ( -6.709eV) - -0.2833952E+00 ( -7.712eV) - -0.3048555E+00 ( -8.296eV) - -0.3968219E+00 ( -10.798eV) - - Total PSPW energy : -0.2085009045E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308570E+01 - main loop : 0.143368E+02 - epilogue : 0.361919E-01 - total : 0.174587E+02 - cputime/step: 0.150914E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115977E+00 0.122081E-02 - dot products : 0.258959E+01 0.272589E-01 - geodesic : 0.264218E+01 0.278124E-01 - ffm_dgemm : 0.497974E+00 0.524184E-02 - fmf_dgemm : 0.204931E+01 0.215717E-01 - m_diagonalize : 0.481472E-01 0.506813E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336285E+00 0.353985E-02 - local pseudopotentials : 0.581980E-03 0.612610E-05 - non-local pseudopotentials : 0.335058E+01 0.352692E-01 - hartree potentials : 0.129726E-01 0.136554E-03 - ion-ion interaction : 0.147887E+01 0.155671E-01 - structure factors : 0.110023E+00 0.115813E-02 - phase factors : 0.619888E-04 0.652514E-06 - masking and packing : 0.483772E+00 0.509234E-02 - queue fft : 0.451042E+01 0.474781E-01 - queue fft (serial) : 0.245775E+01 0.258711E-01 - queue fft (message passing): 0.171055E+01 0.180058E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:30 2011 <<< - Line search: - step= 1.00 grad=-6.6D-04 hess= 9.1D-03 energy= -208.500905 mode=bracket - new step= 0.04 predicted energy= -208.509377 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969977784108 48.00000000000000 3.0022215891989390E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.116 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.477 0.901 9.589 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.981 c= 9.744 - alpha= 84.695 beta= 98.624 gamma= 89.016 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64306492 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093025E+03 -0.49020E-04 0.30605E-02 - 20 -0.2085093847E+03 -0.56724E-06 0.26970E-05 - 30 -0.2085093861E+03 -0.27289E-07 0.62493E-07 - 40 -0.2085093862E+03 -0.92415E-09 0.16670E-08 - 50 -0.2085093862E+03 -0.66103E-09 0.33208E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093862E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2427175002E+02 ( 0.50566E+00/electron) - hartree energy : 0.4592956079E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249233887E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022299139E+03 ( -0.96300E+01/ion) - - kinetic (planewave) : 0.1473880068E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438559087E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248792339E+01 ( -0.67683E-01/electron) - V_Coul (planewave) : 0.9185912157E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787067735E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353207256E+00 - - orbital energies: - 0.7105644E+00 ( 19.336eV) - 0.6107358E+00 ( 16.619eV) - 0.5805224E+00 ( 15.797eV) - 0.5664268E+00 ( 15.413eV) - 0.5602534E+00 ( 15.245eV) - 0.5495260E+00 ( 14.953eV) - 0.5471070E+00 ( 14.888eV) - 0.5401569E+00 ( 14.699eV) - 0.5338608E+00 ( 14.527eV) - 0.5162897E+00 ( 14.049eV) - 0.5078060E+00 ( 13.818eV) - 0.4890771E+00 ( 13.309eV) - 0.4705366E+00 ( 12.804eV) - 0.4664857E+00 ( 12.694eV) - 0.4628043E+00 ( 12.594eV) - 0.4323289E+00 ( 11.764eV) - 0.4273042E+00 ( 11.628eV) - 0.4261695E+00 ( 11.597eV) - 0.4028918E+00 ( 10.963eV) - 0.3900087E+00 ( 10.613eV) - 0.3616745E+00 ( 9.842eV) - 0.3541597E+00 ( 9.637eV) - 0.3347084E+00 ( 9.108eV) - 0.3293659E+00 ( 8.963eV) - 0.3203891E+00 ( 8.718eV) - 0.3189310E+00 ( 8.679eV) - 0.3142685E+00 ( 8.552eV) - 0.3001419E+00 ( 8.167eV) - 0.2765169E+00 ( 7.524eV) - 0.2383051E+00 ( 6.485eV) - 0.2083398E+00 ( 5.669eV) - 0.2019559E+00 ( 5.496eV) - 0.1857352E+00 ( 5.054eV) - 0.1843401E+00 ( 5.016eV) - 0.1679549E+00 ( 4.570eV) - 0.1549018E+00 ( 4.215eV) - -0.5468456E-01 ( -1.488eV) - -0.8767200E-01 ( -2.386eV) - -0.1130887E+00 ( -3.077eV) - -0.1283742E+00 ( -3.493eV) - -0.1347957E+00 ( -3.668eV) - -0.1467191E+00 ( -3.992eV) - -0.1749557E+00 ( -4.761eV) - -0.2291115E+00 ( -6.234eV) - -0.2482568E+00 ( -6.755eV) - -0.2851134E+00 ( -7.758eV) - -0.3059258E+00 ( -8.325eV) - -0.3979723E+00 ( -10.829eV) - - Total PSPW energy : -0.2085093862E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308426E+01 - main loop : 0.143278E+02 - epilogue : 0.393720E-01 - total : 0.174515E+02 - cputime/step: 0.150819E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115290E+00 0.121358E-02 - dot products : 0.259148E+01 0.272788E-01 - geodesic : 0.261579E+01 0.275347E-01 - ffm_dgemm : 0.499714E+00 0.526014E-02 - fmf_dgemm : 0.205214E+01 0.216015E-01 - m_diagonalize : 0.480905E-01 0.506215E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336200E+00 0.353894E-02 - local pseudopotentials : 0.562906E-03 0.592533E-05 - non-local pseudopotentials : 0.337885E+01 0.355668E-01 - hartree potentials : 0.129249E-01 0.136052E-03 - ion-ion interaction : 0.147743E+01 0.155519E-01 - structure factors : 0.110789E+00 0.116620E-02 - phase factors : 0.548363E-04 0.577224E-06 - masking and packing : 0.483220E+00 0.508652E-02 - queue fft : 0.449308E+01 0.472956E-01 - queue fft (serial) : 0.245179E+01 0.258083E-01 - queue fft (message passing): 0.170074E+01 0.179025E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:47 2011 <<< - - -------- - Step 165 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92449261 5.55506678 3.01765189 - 2 Si 14.0000 4.32599620 6.44241145 6.57164535 - 3 Si 14.0000 1.92691931 10.01478361 3.37707531 - 4 Si 14.0000 3.32356949 1.98269462 6.21222193 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15394933 9.32416481 8.71326867 - 7 Mg 12.0000 4.09653948 2.67331342 0.87602857 - 8 O 8.0000 0.10540993 8.33390115 1.61158508 - 9 O 8.0000 5.14507888 3.66357708 7.97771217 - 10 O 8.0000 3.44851132 7.28601262 3.37016098 - 11 O 8.0000 1.80197748 4.71146562 6.21913626 - 12 O 8.0000 0.47271943 6.01109250 9.50461665 - 13 O 8.0000 4.77776937 5.98638573 0.08468059 - 14 O 8.0000 1.24589090 2.18801724 2.37082233 - 15 O 8.0000 4.00459791 9.80946099 7.21847492 - 16 O 8.0000 4.55154364 11.36814562 3.52212408 - 17 O 8.0000 0.69894517 0.62933261 6.06717317 - 18 O 8.0000 0.06590168 7.83893823 5.58514022 - 19 O 8.0000 5.18458713 4.15854000 4.00415703 - 20 H 1.0000 5.49218434 9.36728426 4.82302438 - 21 H 1.0000 -0.24169553 2.63019397 4.76627286 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.727 0.116 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.477 0.901 9.589 > - a= 6.728 b= 10.981 c= 9.744 - alpha= 84.695 beta= 98.624 gamma= 89.016 - omega= 708.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:47 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.116 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.477 0.901 9.589 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.981 c= 9.744 - alpha= 84.695 beta= 98.624 gamma= 89.016 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64306492 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093862E+03 -0.15287E-09 0.28096E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093862E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2427175002E+02 ( 0.50566E+00/electron) - hartree energy : 0.4592956077E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249233882E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022299139E+03 ( -0.96300E+01/ion) - - kinetic (planewave) : 0.1473880058E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438559079E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248792182E+01 ( -0.67683E-01/electron) - V_Coul (planewave) : 0.9185912154E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787067728E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353207245E+00 - - orbital energies: - 0.7105644E+00 ( 19.336eV) - 0.6107358E+00 ( 16.619eV) - 0.5805224E+00 ( 15.797eV) - 0.5664268E+00 ( 15.413eV) - 0.5602534E+00 ( 15.245eV) - 0.5495260E+00 ( 14.953eV) - 0.5471070E+00 ( 14.888eV) - 0.5401569E+00 ( 14.699eV) - 0.5338608E+00 ( 14.527eV) - 0.5162897E+00 ( 14.049eV) - 0.5078060E+00 ( 13.818eV) - 0.4890771E+00 ( 13.309eV) - 0.4705366E+00 ( 12.804eV) - 0.4664858E+00 ( 12.694eV) - 0.4628043E+00 ( 12.594eV) - 0.4323289E+00 ( 11.764eV) - 0.4273042E+00 ( 11.628eV) - 0.4261695E+00 ( 11.597eV) - 0.4028918E+00 ( 10.963eV) - 0.3900087E+00 ( 10.613eV) - 0.3616745E+00 ( 9.842eV) - 0.3541597E+00 ( 9.637eV) - 0.3347084E+00 ( 9.108eV) - 0.3293659E+00 ( 8.963eV) - 0.3203891E+00 ( 8.718eV) - 0.3189310E+00 ( 8.679eV) - 0.3142685E+00 ( 8.552eV) - 0.3001419E+00 ( 8.167eV) - 0.2765169E+00 ( 7.524eV) - 0.2383051E+00 ( 6.485eV) - 0.2083398E+00 ( 5.669eV) - 0.2019559E+00 ( 5.496eV) - 0.1857352E+00 ( 5.054eV) - 0.1843401E+00 ( 5.016eV) - 0.1679549E+00 ( 4.570eV) - 0.1549018E+00 ( 4.215eV) - -0.5468454E-01 ( -1.488eV) - -0.8767202E-01 ( -2.386eV) - -0.1130887E+00 ( -3.077eV) - -0.1283742E+00 ( -3.493eV) - -0.1347957E+00 ( -3.668eV) - -0.1467191E+00 ( -3.992eV) - -0.1749557E+00 ( -4.761eV) - -0.2291115E+00 ( -6.234eV) - -0.2482568E+00 ( -6.755eV) - -0.2851133E+00 ( -7.758eV) - -0.3059258E+00 ( -8.325eV) - -0.3979723E+00 ( -10.829eV) - - Total PSPW energy : -0.2085093862E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00084 -0.00535 0.00229 ) - 2 Si ( 0.00084 0.00535 -0.00229 ) - 3 Si ( 0.00149 -0.00191 0.00632 ) - 4 Si ( -0.00149 0.00191 -0.00632 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00295 0.00091 0.00054 ) - 7 Mg ( -0.00295 -0.00091 -0.00054 ) - 8 O ( -0.01463 0.01127 -0.00500 ) - 9 O ( 0.01463 -0.01127 0.00500 ) - 10 O ( 0.00734 -0.00528 0.00214 ) - 11 O ( -0.00734 0.00528 -0.00214 ) - 12 O ( 0.00165 0.00749 0.00493 ) - 13 O ( -0.00165 -0.00749 -0.00493 ) - 14 O ( 0.00989 0.01084 0.00034 ) - 15 O ( -0.00989 -0.01084 -0.00034 ) - 16 O ( -0.00136 0.01045 0.00143 ) - 17 O ( 0.00136 -0.01045 -0.00143 ) - 18 O ( 0.01403 -0.00452 -0.00501 ) - 19 O ( -0.01403 0.00452 0.00501 ) - 20 H ( 0.00119 0.00603 -0.00127 ) - 21 H ( -0.00119 -0.00603 0.00127 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.497206E-01 - |F|/nion = 0.236765E-02 - max|Fatom|= 0.191335E-01 ( 0.984eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00185 0.00026 -0.00077 ) - ( 0.00044 0.00361 0.00040 ) - ( -0.00030 0.00005 0.00363 ) - =================================================== - |S| = 0.55435E-02 - pressure = 0.303E-02 au - = 0.891E+00 Mbar - = 0.891E+02 GPa - = 0.879E+06 atm - - - dE/da = 0.00185 - dE/db = 0.00361 - dE/dc = 0.00373 - dE/dalpha = -0.00060 - dE/dbeta = 0.00206 - dE/dgamma = -0.00296 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225345E+00 - main loop : 0.557019E+01 - epilogue : 0.357361E-01 - total : 0.583127E+01 - cputime/step: 0.139255E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.339661E-01 0.849152E-02 - dot products : 0.339136E+00 0.847840E-01 - geodesic : 0.831721E-01 0.207930E-01 - ffm_dgemm : 0.141382E-01 0.353456E-02 - fmf_dgemm : 0.412157E-01 0.103039E-01 - m_diagonalize : 0.252700E-02 0.631750E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141821E-01 0.354552E-02 - local pseudopotentials : 0.454021E-02 0.113505E-02 - non-local pseudopotentials : 0.506026E+00 0.126506E+00 - hartree potentials : 0.572920E-03 0.143230E-03 - ion-ion interaction : 0.124134E+01 0.310335E+00 - structure factors : 0.315387E-01 0.788468E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.494323E-01 0.123581E-01 - queue fft : 0.193070E+00 0.482675E-01 - queue fft (serial) : 0.103097E+00 0.257743E-01 - queue fft (message passing): 0.756643E-01 0.189161E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 165 -208.50938619 -2.1D-05 0.12379 0.05442 0.00009 0.00038 9005.8 - ok ok - - Forcing step in negative mode 1 eval=-2.9D+01 grad= 3.2D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-2.8D+01 grad=-4.4D-03 step= 9.0D-03 - Forcing step in negative mode 3 eval=-2.6D+01 grad= 1.9D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-2.4D+01 grad= 5.0D-05 step=-9.0D-03 - Forcing step in negative mode 5 eval=-2.4D-01 grad= 1.8D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978533448223 48.00000000000000 2.1466551776683218E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.135 0.000 > - a2=< 0.000 10.967 0.000 > - a3=< -1.447 0.804 9.602 > - reciprocal: b1=< 0.935 0.000 0.141 > - b2=< -0.011 0.573 -0.050 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.719 b= 10.967 c= 9.744 - alpha= 85.270 beta= 98.440 gamma= 88.850 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64233338 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084961798E+03 -0.28590E-04 0.20722E-02 - 20 -0.2084962283E+03 -0.32912E-06 0.13745E-05 - 30 -0.2084962290E+03 -0.10001E-07 0.21732E-07 - 40 -0.2084962290E+03 -0.78428E-09 0.11223E-08 - 50 -0.2084962290E+03 -0.53437E-09 0.25866E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084962290E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2436625771E+02 ( 0.50763E+00/electron) - hartree energy : 0.4594221965E+02 ( 0.95713E+00/electron) - exc-corr energy : -0.5249871520E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023006168E+03 ( -0.96334E+01/ion) - - kinetic (planewave) : 0.1474020208E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438046150E+03 ( -0.29959E+01/electron) - V_nl (planewave) : -0.3236522501E+01 ( -0.67428E-01/electron) - V_Coul (planewave) : 0.9188443930E+02 ( 0.19143E+01/electron) - V_xc. (planewave) : -0.6787906486E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8346952262E+00 - - orbital energies: - 0.7125534E+00 ( 19.390eV) - 0.6120682E+00 ( 16.655eV) - 0.5821022E+00 ( 15.840eV) - 0.5681996E+00 ( 15.462eV) - 0.5615532E+00 ( 15.281eV) - 0.5498798E+00 ( 14.963eV) - 0.5464699E+00 ( 14.870eV) - 0.5408132E+00 ( 14.716eV) - 0.5343148E+00 ( 14.540eV) - 0.5177837E+00 ( 14.090eV) - 0.5096431E+00 ( 13.868eV) - 0.4919180E+00 ( 13.386eV) - 0.4726370E+00 ( 12.861eV) - 0.4682255E+00 ( 12.741eV) - 0.4637580E+00 ( 12.620eV) - 0.4335597E+00 ( 11.798eV) - 0.4277204E+00 ( 11.639eV) - 0.4262419E+00 ( 11.599eV) - 0.4035575E+00 ( 10.981eV) - 0.3900463E+00 ( 10.614eV) - 0.3625723E+00 ( 9.866eV) - 0.3554968E+00 ( 9.674eV) - 0.3362867E+00 ( 9.151eV) - 0.3291681E+00 ( 8.957eV) - 0.3215774E+00 ( 8.751eV) - 0.3199044E+00 ( 8.705eV) - 0.3151202E+00 ( 8.575eV) - 0.3020866E+00 ( 8.220eV) - 0.2779423E+00 ( 7.563eV) - 0.2384837E+00 ( 6.490eV) - 0.2089738E+00 ( 5.687eV) - 0.2034232E+00 ( 5.535eV) - 0.1862693E+00 ( 5.069eV) - 0.1847684E+00 ( 5.028eV) - 0.1687988E+00 ( 4.593eV) - 0.1560111E+00 ( 4.245eV) - -0.5356439E-01 ( -1.458eV) - -0.8766171E-01 ( -2.385eV) - -0.1121024E+00 ( -3.050eV) - -0.1277730E+00 ( -3.477eV) - -0.1328392E+00 ( -3.615eV) - -0.1455223E+00 ( -3.960eV) - -0.1736394E+00 ( -4.725eV) - -0.2290369E+00 ( -6.232eV) - -0.2474306E+00 ( -6.733eV) - -0.2841407E+00 ( -7.732eV) - -0.3056897E+00 ( -8.318eV) - -0.3973994E+00 ( -10.814eV) - - Total PSPW energy : -0.2084962290E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308308E+01 - main loop : 0.141144E+02 - epilogue : 0.359709E-01 - total : 0.172334E+02 - cputime/step: 0.148573E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117379E+00 0.123557E-02 - dot products : 0.254476E+01 0.267870E-01 - geodesic : 0.249379E+01 0.262505E-01 - ffm_dgemm : 0.499563E+00 0.525856E-02 - fmf_dgemm : 0.198913E+01 0.209383E-01 - m_diagonalize : 0.483215E-01 0.508647E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337756E+00 0.355533E-02 - local pseudopotentials : 0.616074E-03 0.648499E-05 - non-local pseudopotentials : 0.330731E+01 0.348137E-01 - hartree potentials : 0.131881E-01 0.138822E-03 - ion-ion interaction : 0.147756E+01 0.155532E-01 - structure factors : 0.109509E+00 0.115273E-02 - phase factors : 0.603199E-04 0.634946E-06 - masking and packing : 0.475067E+00 0.500071E-02 - queue fft : 0.448333E+01 0.471929E-01 - queue fft (serial) : 0.243115E+01 0.255911E-01 - queue fft (message passing): 0.170934E+01 0.179931E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:10 2011 <<< - Line search: - step= 1.00 grad=-5.6D-04 hess= 1.4D-02 energy= -208.496229 mode=bracket - new step= 0.02 predicted energy= -208.509392 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983385526351 47.99999999999999 1.6614473648957073E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.116 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.476 0.899 9.590 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.981 c= 9.744 - alpha= 84.707 beta= 98.621 gamma= 89.013 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64304956 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093491E+03 -0.27982E-04 0.19965E-02 - 20 -0.2085093964E+03 -0.31377E-06 0.13461E-05 - 30 -0.2085093970E+03 -0.90953E-08 0.20394E-07 - 40 -0.2085093971E+03 -0.81462E-09 0.95397E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093971E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2427350221E+02 ( 0.50570E+00/electron) - hartree energy : 0.4592998970E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249250279E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022313010E+03 ( -0.96301E+01/ion) - - kinetic (planewave) : 0.1473888395E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438555362E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248886275E+01 ( -0.67685E-01/electron) - V_Coul (planewave) : 0.9185997940E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787089422E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353097677E+00 - - orbital energies: - 0.7106046E+00 ( 19.337eV) - 0.6107528E+00 ( 16.620eV) - 0.5805473E+00 ( 15.798eV) - 0.5664512E+00 ( 15.414eV) - 0.5602664E+00 ( 15.246eV) - 0.5495316E+00 ( 14.954eV) - 0.5471087E+00 ( 14.888eV) - 0.5401703E+00 ( 14.699eV) - 0.5338607E+00 ( 14.527eV) - 0.5163099E+00 ( 14.050eV) - 0.5078314E+00 ( 13.819eV) - 0.4891173E+00 ( 13.310eV) - 0.4705797E+00 ( 12.805eV) - 0.4665156E+00 ( 12.695eV) - 0.4628229E+00 ( 12.594eV) - 0.4323514E+00 ( 11.765eV) - 0.4273142E+00 ( 11.628eV) - 0.4261738E+00 ( 11.597eV) - 0.4029149E+00 ( 10.964eV) - 0.3900056E+00 ( 10.613eV) - 0.3616931E+00 ( 9.842eV) - 0.3541909E+00 ( 9.638eV) - 0.3347331E+00 ( 9.109eV) - 0.3293653E+00 ( 8.963eV) - 0.3204152E+00 ( 8.719eV) - 0.3189526E+00 ( 8.679eV) - 0.3142861E+00 ( 8.552eV) - 0.3001748E+00 ( 8.168eV) - 0.2765409E+00 ( 7.525eV) - 0.2383103E+00 ( 6.485eV) - 0.2083479E+00 ( 5.669eV) - 0.2019845E+00 ( 5.496eV) - 0.1857397E+00 ( 5.054eV) - 0.1843457E+00 ( 5.016eV) - 0.1679766E+00 ( 4.571eV) - 0.1549264E+00 ( 4.216eV) - -0.5465974E-01 ( -1.487eV) - -0.8767177E-01 ( -2.386eV) - -0.1130707E+00 ( -3.077eV) - -0.1283599E+00 ( -3.493eV) - -0.1347567E+00 ( -3.667eV) - -0.1466913E+00 ( -3.992eV) - -0.1749274E+00 ( -4.760eV) - -0.2291099E+00 ( -6.234eV) - -0.2482401E+00 ( -6.755eV) - -0.2850947E+00 ( -7.758eV) - -0.3059190E+00 ( -8.325eV) - -0.3979612E+00 ( -10.829eV) - - Total PSPW energy : -0.2085093971E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308449E+01 - main loop : 0.130908E+02 - epilogue : 0.353961E-01 - total : 0.162107E+02 - cputime/step: 0.147087E+00 ( 89 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.110279E+00 0.123909E-02 - dot products : 0.230794E+01 0.259319E-01 - geodesic : 0.247142E+01 0.277688E-01 - ffm_dgemm : 0.486939E+00 0.547123E-02 - fmf_dgemm : 0.196734E+01 0.221049E-01 - m_diagonalize : 0.466449E-01 0.524100E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.315481E+00 0.354473E-02 - local pseudopotentials : 0.552893E-03 0.621228E-05 - non-local pseudopotentials : 0.290705E+01 0.326635E-01 - hartree potentials : 0.117362E-01 0.131867E-03 - ion-ion interaction : 0.118373E+01 0.133003E-01 - structure factors : 0.908065E-01 0.102030E-02 - phase factors : 0.669956E-04 0.752760E-06 - masking and packing : 0.483150E+00 0.542866E-02 - queue fft : 0.432202E+01 0.485620E-01 - queue fft (serial) : 0.233868E+01 0.262773E-01 - queue fft (message passing): 0.166892E+01 0.187519E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:27 2011 <<< - - -------- - Step 166 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92462935 5.55441846 3.01773496 - 2 Si 14.0000 4.32627941 6.44118471 6.57184025 - 3 Si 14.0000 1.92710290 10.01396581 3.37724335 - 4 Si 14.0000 3.32380586 1.98163736 6.21233186 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15439929 9.32229311 8.71356023 - 7 Mg 12.0000 4.09650947 2.67331005 0.87601498 - 8 O 8.0000 0.10550989 8.33347267 1.61167859 - 9 O 8.0000 5.14539887 3.66213049 7.97789662 - 10 O 8.0000 3.44876227 7.28536319 3.37019030 - 11 O 8.0000 1.80214649 4.71023997 6.21938491 - 12 O 8.0000 0.47325430 6.00909547 9.50488987 - 13 O 8.0000 4.77765446 5.98650770 0.08468533 - 14 O 8.0000 1.24603531 2.18763874 2.37092575 - 15 O 8.0000 4.00487345 9.80796443 7.21864946 - 16 O 8.0000 4.55160624 11.36751115 3.52221041 - 17 O 8.0000 0.69930252 0.62809202 6.06736480 - 18 O 8.0000 0.06627100 7.83762350 5.58526967 - 19 O 8.0000 5.18463776 4.15797967 4.00430554 - 20 H 1.0000 5.49227866 9.36646228 4.82316429 - 21 H 1.0000 -0.24136990 2.62914088 4.76641092 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.727 0.116 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.476 0.899 9.590 > - a= 6.728 b= 10.981 c= 9.744 - alpha= 84.707 beta= 98.621 gamma= 89.013 - omega= 708.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.116 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.476 0.899 9.590 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.981 c= 9.744 - alpha= 84.707 beta= 98.621 gamma= 89.013 - omega= 708.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64304956 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085093971E+03 -0.48757E-09 0.37005E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085093971E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2427350260E+02 ( 0.50570E+00/electron) - hartree energy : 0.4592999014E+02 ( 0.95687E+00/electron) - exc-corr energy : -0.5249250293E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022313010E+03 ( -0.96301E+01/ion) - - kinetic (planewave) : 0.1473888406E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438555366E+03 ( -0.29970E+01/electron) - V_nl (planewave) : -0.3248887339E+01 ( -0.67685E-01/electron) - V_Coul (planewave) : 0.9185998029E+02 ( 0.19137E+01/electron) - V_xc. (planewave) : -0.6787089440E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353097663E+00 - - orbital energies: - 0.7106046E+00 ( 19.337eV) - 0.6107528E+00 ( 16.620eV) - 0.5805473E+00 ( 15.798eV) - 0.5664512E+00 ( 15.414eV) - 0.5602664E+00 ( 15.246eV) - 0.5495316E+00 ( 14.954eV) - 0.5471087E+00 ( 14.888eV) - 0.5401703E+00 ( 14.699eV) - 0.5338607E+00 ( 14.527eV) - 0.5163099E+00 ( 14.050eV) - 0.5078314E+00 ( 13.819eV) - 0.4891173E+00 ( 13.310eV) - 0.4705797E+00 ( 12.805eV) - 0.4665156E+00 ( 12.695eV) - 0.4628229E+00 ( 12.594eV) - 0.4323514E+00 ( 11.765eV) - 0.4273142E+00 ( 11.628eV) - 0.4261738E+00 ( 11.597eV) - 0.4029149E+00 ( 10.964eV) - 0.3900056E+00 ( 10.613eV) - 0.3616931E+00 ( 9.842eV) - 0.3541909E+00 ( 9.638eV) - 0.3347331E+00 ( 9.109eV) - 0.3293653E+00 ( 8.963eV) - 0.3204152E+00 ( 8.719eV) - 0.3189526E+00 ( 8.679eV) - 0.3142861E+00 ( 8.552eV) - 0.3001748E+00 ( 8.168eV) - 0.2765409E+00 ( 7.525eV) - 0.2383103E+00 ( 6.485eV) - 0.2083479E+00 ( 5.669eV) - 0.2019845E+00 ( 5.496eV) - 0.1857397E+00 ( 5.054eV) - 0.1843457E+00 ( 5.016eV) - 0.1679767E+00 ( 4.571eV) - 0.1549264E+00 ( 4.216eV) - -0.5465971E-01 ( -1.487eV) - -0.8767176E-01 ( -2.386eV) - -0.1130707E+00 ( -3.077eV) - -0.1283599E+00 ( -3.493eV) - -0.1347567E+00 ( -3.667eV) - -0.1466913E+00 ( -3.992eV) - -0.1749274E+00 ( -4.760eV) - -0.2291099E+00 ( -6.234eV) - -0.2482401E+00 ( -6.755eV) - -0.2850947E+00 ( -7.758eV) - -0.3059190E+00 ( -8.325eV) - -0.3979612E+00 ( -10.829eV) - - Total PSPW energy : -0.2085093971E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00085 -0.00533 0.00230 ) - 2 Si ( 0.00085 0.00533 -0.00230 ) - 3 Si ( 0.00148 -0.00191 0.00623 ) - 4 Si ( -0.00148 0.00191 -0.00623 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00297 0.00088 0.00051 ) - 7 Mg ( -0.00297 -0.00088 -0.00051 ) - 8 O ( -0.01463 0.01125 -0.00502 ) - 9 O ( 0.01463 -0.01125 0.00502 ) - 10 O ( 0.00731 -0.00533 0.00220 ) - 11 O ( -0.00731 0.00533 -0.00220 ) - 12 O ( 0.00164 0.00744 0.00494 ) - 13 O ( -0.00164 -0.00744 -0.00494 ) - 14 O ( 0.00991 0.01081 0.00029 ) - 15 O ( -0.00991 -0.01081 -0.00029 ) - 16 O ( -0.00136 0.01040 0.00143 ) - 17 O ( 0.00136 -0.01040 -0.00143 ) - 18 O ( 0.01402 -0.00452 -0.00505 ) - 19 O ( -0.01402 0.00452 0.00505 ) - 20 H ( 0.00121 0.00599 -0.00125 ) - 21 H ( -0.00121 -0.00599 0.00125 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.496425E-01 - |F|/nion = 0.236393E-02 - max|Fatom|= 0.191219E-01 ( 0.983eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00170 0.00033 -0.00064 ) - ( 0.00050 0.00356 0.00007 ) - ( -0.00010 -0.00024 0.00370 ) - =================================================== - |S| = 0.54869E-02 - pressure = 0.299E-02 au - = 0.879E+00 Mbar - = 0.879E+02 GPa - = 0.868E+06 atm - - - dE/da = 0.00171 - dE/db = 0.00356 - dE/dc = 0.00375 - dE/dalpha = 0.00267 - dE/dbeta = 0.00067 - dE/dgamma = -0.00324 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221577E+00 - main loop : 0.557428E+01 - epilogue : 0.348790E-01 - total : 0.583074E+01 - cputime/step: 0.139357E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.343029E-01 0.857574E-02 - dot products : 0.341188E+00 0.852969E-01 - geodesic : 0.780590E-01 0.195147E-01 - ffm_dgemm : 0.132401E-01 0.331002E-02 - fmf_dgemm : 0.410876E-01 0.102719E-01 - m_diagonalize : 0.236225E-02 0.590563E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141320E-01 0.353301E-02 - local pseudopotentials : 0.422192E-02 0.105548E-02 - non-local pseudopotentials : 0.534231E+00 0.133558E+00 - hartree potentials : 0.599861E-03 0.149965E-03 - ion-ion interaction : 0.124110E+01 0.310274E+00 - structure factors : 0.314438E-01 0.786096E-02 - phase factors : 0.648499E-04 0.162125E-04 - masking and packing : 0.440478E-01 0.110120E-01 - queue fft : 0.182854E+00 0.457135E-01 - queue fft (serial) : 0.100640E+00 0.251599E-01 - queue fft (message passing): 0.676467E-01 0.169117E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:32 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 166 -208.50939707 -1.1D-05 0.12350 0.05431 0.00005 0.00029 9045.1 - ok ok - - Forcing step in negative mode 1 eval=-2.6D+01 grad=-3.0D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-2.2D+01 grad= 7.2D-04 step=-9.0D-03 - Forcing step in negative mode 3 eval=-9.4D+00 grad= 5.9D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-6.1D+00 grad= 5.4D-04 step=-9.0D-03 - Forcing step in negative mode 5 eval=-2.1D-01 grad= 1.7D-03 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99966703995621 48.00000000000001 3.3296004378513544E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.055 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.383 1.007 9.593 > - reciprocal: b1=< 0.935 0.000 0.135 > - b2=< -0.005 0.573 -0.061 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.719 b= 10.975 c= 9.744 - alpha= 84.068 beta= 98.113 gamma= 89.529 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64282052 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085013874E+03 -0.56114E-04 0.33765E-02 - 20 -0.2085014894E+03 -0.10705E-05 0.39825E-05 - 30 -0.2085014927E+03 -0.66675E-07 0.19672E-06 - 40 -0.2085014929E+03 -0.35795E-08 0.31664E-08 - 50 -0.2085014929E+03 -0.93181E-09 0.33992E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085014929E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2433029594E+02 ( 0.50688E+00/electron) - hartree energy : 0.4590208396E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5251227893E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2023136383E+03 ( -0.96340E+01/ion) - - kinetic (planewave) : 0.1474800677E+03 ( 0.30725E+01/electron) - V_local (planewave) : -0.1437959452E+03 ( -0.29957E+01/electron) - V_nl (planewave) : -0.3261782118E+01 ( -0.67954E-01/electron) - V_Coul (planewave) : 0.9180416792E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6789621236E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8350265475E+00 - - orbital energies: - 0.7113935E+00 ( 19.358eV) - 0.6124744E+00 ( 16.666eV) - 0.5812265E+00 ( 15.816eV) - 0.5671835E+00 ( 15.434eV) - 0.5615148E+00 ( 15.280eV) - 0.5538386E+00 ( 15.071eV) - 0.5499633E+00 ( 14.965eV) - 0.5407489E+00 ( 14.715eV) - 0.5349722E+00 ( 14.557eV) - 0.5163335E+00 ( 14.050eV) - 0.5095576E+00 ( 13.866eV) - 0.4886498E+00 ( 13.297eV) - 0.4718968E+00 ( 12.841eV) - 0.4667010E+00 ( 12.700eV) - 0.4629768E+00 ( 12.598eV) - 0.4319287E+00 ( 11.753eV) - 0.4282830E+00 ( 11.654eV) - 0.4273080E+00 ( 11.628eV) - 0.4032199E+00 ( 10.972eV) - 0.3914695E+00 ( 10.653eV) - 0.3611368E+00 ( 9.827eV) - 0.3551069E+00 ( 9.663eV) - 0.3330314E+00 ( 9.062eV) - 0.3309824E+00 ( 9.007eV) - 0.3211026E+00 ( 8.738eV) - 0.3192900E+00 ( 8.688eV) - 0.3138393E+00 ( 8.540eV) - 0.2986680E+00 ( 8.127eV) - 0.2764606E+00 ( 7.523eV) - 0.2401790E+00 ( 6.536eV) - 0.2087663E+00 ( 5.681eV) - 0.2013370E+00 ( 5.479eV) - 0.1853090E+00 ( 5.043eV) - 0.1841252E+00 ( 5.010eV) - 0.1693194E+00 ( 4.607eV) - 0.1550988E+00 ( 4.220eV) - -0.5201009E-01 ( -1.415eV) - -0.8525224E-01 ( -2.320eV) - -0.1107822E+00 ( -3.015eV) - -0.1284417E+00 ( -3.495eV) - -0.1350377E+00 ( -3.675eV) - -0.1470601E+00 ( -4.002eV) - -0.1749470E+00 ( -4.761eV) - -0.2290546E+00 ( -6.233eV) - -0.2486690E+00 ( -6.767eV) - -0.2851987E+00 ( -7.761eV) - -0.3057344E+00 ( -8.320eV) - -0.3980572E+00 ( -10.832eV) - - Total PSPW energy : -0.2085014929E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309005E+01 - main loop : 0.155258E+02 - epilogue : 0.391631E-01 - total : 0.186550E+02 - cputime/step: 0.147865E+00 ( 105 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.126373E+00 0.120355E-02 - dot products : 0.288778E+01 0.275027E-01 - geodesic : 0.292003E+01 0.278098E-01 - ffm_dgemm : 0.555448E+00 0.528998E-02 - fmf_dgemm : 0.222726E+01 0.212120E-01 - m_diagonalize : 0.535696E-01 0.510186E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371425E+00 0.353738E-02 - local pseudopotentials : 0.550985E-03 0.524748E-05 - non-local pseudopotentials : 0.362330E+01 0.345076E-01 - hartree potentials : 0.147815E-01 0.140776E-03 - ion-ion interaction : 0.147783E+01 0.140746E-01 - structure factors : 0.115344E+00 0.109852E-02 - phase factors : 0.560284E-04 0.533603E-06 - masking and packing : 0.516356E+00 0.491768E-02 - queue fft : 0.489196E+01 0.465901E-01 - queue fft (serial) : 0.266432E+01 0.253745E-01 - queue fft (message passing): 0.185284E+01 0.176461E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:51 2011 <<< - Line search: - step= 1.00 grad=-5.3D-04 hess= 8.4D-03 energy= -208.501493 mode=bracket - new step= 0.03 predicted energy= -208.509405 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970076950259 47.99999999999999 2.9923049741142904E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.114 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.473 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.981 c= 9.744 - alpha= 84.687 beta= 98.605 gamma= 89.029 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64304095 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085130629E+03 -0.52686E-04 0.32070E-02 - 20 -0.2085131577E+03 -0.10073E-05 0.37772E-05 - 30 -0.2085131608E+03 -0.61270E-07 0.18648E-06 - 40 -0.2085131610E+03 -0.34153E-08 0.30902E-08 - 50 -0.2085131610E+03 -0.99837E-09 0.26438E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131610E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427457476E+02 ( 0.50572E+00/electron) - hartree energy : 0.4593289563E+02 ( 0.95694E+00/electron) - exc-corr energy : -0.5249389031E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022336595E+03 ( -0.96302E+01/ion) - - kinetic (planewave) : 0.1474022101E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438651287E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3255588213E+01 ( -0.67825E-01/electron) - V_Coul (planewave) : 0.9186579126E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787270971E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353174302E+00 - - orbital energies: - 0.7106138E+00 ( 19.337eV) - 0.6108269E+00 ( 16.622eV) - 0.5805866E+00 ( 15.799eV) - 0.5665366E+00 ( 15.416eV) - 0.5602905E+00 ( 15.246eV) - 0.5496423E+00 ( 14.957eV) - 0.5470300E+00 ( 14.886eV) - 0.5400910E+00 ( 14.697eV) - 0.5338616E+00 ( 14.527eV) - 0.5164177E+00 ( 14.053eV) - 0.5079419E+00 ( 13.822eV) - 0.4890884E+00 ( 13.309eV) - 0.4705863E+00 ( 12.805eV) - 0.4665185E+00 ( 12.695eV) - 0.4628684E+00 ( 12.595eV) - 0.4322786E+00 ( 11.763eV) - 0.4272589E+00 ( 11.626eV) - 0.4261613E+00 ( 11.597eV) - 0.4026711E+00 ( 10.957eV) - 0.3900022E+00 ( 10.613eV) - 0.3616444E+00 ( 9.841eV) - 0.3541545E+00 ( 9.637eV) - 0.3346760E+00 ( 9.107eV) - 0.3293845E+00 ( 8.963eV) - 0.3203875E+00 ( 8.718eV) - 0.3189451E+00 ( 8.679eV) - 0.3143173E+00 ( 8.553eV) - 0.3001305E+00 ( 8.167eV) - 0.2765507E+00 ( 7.525eV) - 0.2382879E+00 ( 6.484eV) - 0.2084115E+00 ( 5.671eV) - 0.2019866E+00 ( 5.496eV) - 0.1857356E+00 ( 5.054eV) - 0.1843444E+00 ( 5.016eV) - 0.1679714E+00 ( 4.571eV) - 0.1549763E+00 ( 4.217eV) - -0.5447995E-01 ( -1.482eV) - -0.8758021E-01 ( -2.383eV) - -0.1129517E+00 ( -3.074eV) - -0.1283749E+00 ( -3.493eV) - -0.1347215E+00 ( -3.666eV) - -0.1467251E+00 ( -3.993eV) - -0.1748908E+00 ( -4.759eV) - -0.2290689E+00 ( -6.233eV) - -0.2482492E+00 ( -6.755eV) - -0.2850550E+00 ( -7.757eV) - -0.3058734E+00 ( -8.323eV) - -0.3979186E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131610E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308999E+01 - main loop : 0.155900E+02 - epilogue : 0.359969E-01 - total : 0.187160E+02 - cputime/step: 0.147076E+00 ( 106 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.129029E+00 0.121725E-02 - dot products : 0.286849E+01 0.270612E-01 - geodesic : 0.295467E+01 0.278742E-01 - ffm_dgemm : 0.549680E+00 0.518566E-02 - fmf_dgemm : 0.221072E+01 0.208559E-01 - m_diagonalize : 0.531812E-01 0.501709E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375686E+00 0.354421E-02 - local pseudopotentials : 0.648975E-03 0.612241E-05 - non-local pseudopotentials : 0.355543E+01 0.335418E-01 - hartree potentials : 0.144367E-01 0.136195E-03 - ion-ion interaction : 0.147915E+01 0.139543E-01 - structure factors : 0.113991E+00 0.107539E-02 - phase factors : 0.529289E-04 0.499329E-06 - masking and packing : 0.538902E+00 0.508398E-02 - queue fft : 0.499762E+01 0.471474E-01 - queue fft (serial) : 0.270501E+01 0.255189E-01 - queue fft (message passing): 0.191692E+01 0.180841E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:10 2011 <<< - - -------- - Step 167 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92546260 5.55504312 3.01776697 - 2 Si 14.0000 4.32806826 6.44184677 6.57193053 - 3 Si 14.0000 1.92807608 10.01428224 3.37737966 - 4 Si 14.0000 3.32545478 1.98260765 6.21231784 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15686889 9.32451374 8.71372466 - 7 Mg 12.0000 4.09666197 2.67237615 0.87597284 - 8 O 8.0000 0.10599238 8.33393453 1.61176179 - 9 O 8.0000 5.14753849 3.66295536 7.97793571 - 10 O 8.0000 3.44982867 7.28530595 3.37013835 - 11 O 8.0000 1.80370219 4.71158394 6.21955915 - 12 O 8.0000 0.47600875 6.01178793 9.50500744 - 13 O 8.0000 4.77752211 5.98510196 0.08469006 - 14 O 8.0000 1.24673862 2.18807697 2.37100277 - 15 O 8.0000 4.00679224 9.80881293 7.21869473 - 16 O 8.0000 4.55244823 11.36723516 3.52223284 - 17 O 8.0000 0.70108263 0.62965473 6.06746466 - 18 O 8.0000 0.06796438 7.83916868 5.58529701 - 19 O 8.0000 5.18556649 4.15772121 4.00440049 - 20 H 1.0000 5.49343903 9.36630676 4.82322596 - 21 H 1.0000 -0.23990816 2.63058313 4.76647154 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.727 0.114 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.473 0.902 9.590 > - a= 6.728 b= 10.981 c= 9.744 - alpha= 84.687 beta= 98.605 gamma= 89.029 - omega= 708.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:10 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.114 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.473 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.144 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.981 c= 9.744 - alpha= 84.687 beta= 98.605 gamma= 89.029 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64304095 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131610E+03 -0.48381E-09 0.50500E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131610E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427457375E+02 ( 0.50572E+00/electron) - hartree energy : 0.4593289456E+02 ( 0.95694E+00/electron) - exc-corr energy : -0.5249389013E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022336595E+03 ( -0.96302E+01/ion) - - kinetic (planewave) : 0.1474022085E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438651260E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3255588463E+01 ( -0.67825E-01/electron) - V_Coul (planewave) : 0.9186578913E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787270947E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353174352E+00 - - orbital energies: - 0.7106138E+00 ( 19.337eV) - 0.6108268E+00 ( 16.622eV) - 0.5805866E+00 ( 15.799eV) - 0.5665365E+00 ( 15.416eV) - 0.5602905E+00 ( 15.246eV) - 0.5496423E+00 ( 14.957eV) - 0.5470300E+00 ( 14.886eV) - 0.5400910E+00 ( 14.697eV) - 0.5338615E+00 ( 14.527eV) - 0.5164177E+00 ( 14.053eV) - 0.5079419E+00 ( 13.822eV) - 0.4890884E+00 ( 13.309eV) - 0.4705862E+00 ( 12.805eV) - 0.4665185E+00 ( 12.695eV) - 0.4628684E+00 ( 12.595eV) - 0.4322786E+00 ( 11.763eV) - 0.4272588E+00 ( 11.626eV) - 0.4261613E+00 ( 11.597eV) - 0.4026710E+00 ( 10.957eV) - 0.3900022E+00 ( 10.613eV) - 0.3616444E+00 ( 9.841eV) - 0.3541545E+00 ( 9.637eV) - 0.3346760E+00 ( 9.107eV) - 0.3293845E+00 ( 8.963eV) - 0.3203875E+00 ( 8.718eV) - 0.3189451E+00 ( 8.679eV) - 0.3143173E+00 ( 8.553eV) - 0.3001305E+00 ( 8.167eV) - 0.2765507E+00 ( 7.525eV) - 0.2382879E+00 ( 6.484eV) - 0.2084115E+00 ( 5.671eV) - 0.2019866E+00 ( 5.496eV) - 0.1857356E+00 ( 5.054eV) - 0.1843444E+00 ( 5.016eV) - 0.1679713E+00 ( 4.571eV) - 0.1549763E+00 ( 4.217eV) - -0.5447997E-01 ( -1.482eV) - -0.8758023E-01 ( -2.383eV) - -0.1129517E+00 ( -3.074eV) - -0.1283749E+00 ( -3.493eV) - -0.1347215E+00 ( -3.666eV) - -0.1467251E+00 ( -3.993eV) - -0.1748908E+00 ( -4.759eV) - -0.2290689E+00 ( -6.233eV) - -0.2482492E+00 ( -6.755eV) - -0.2850550E+00 ( -7.757eV) - -0.3058734E+00 ( -8.323eV) - -0.3979186E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131610E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00104 -0.00478 0.00164 ) - 2 Si ( 0.00104 0.00478 -0.00164 ) - 3 Si ( 0.00118 -0.00189 0.00572 ) - 4 Si ( -0.00118 0.00189 -0.00572 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00290 0.00079 0.00063 ) - 7 Mg ( -0.00290 -0.00079 -0.00063 ) - 8 O ( -0.01145 0.00748 0.00000 ) - 9 O ( 0.01145 -0.00748 0.00000 ) - 10 O ( 0.00527 -0.00291 -0.00133 ) - 11 O ( -0.00527 0.00291 0.00133 ) - 12 O ( 0.00099 0.00815 0.00392 ) - 13 O ( -0.00099 -0.00815 -0.00392 ) - 14 O ( 0.00761 0.01338 -0.00334 ) - 15 O ( -0.00761 -0.01338 0.00334 ) - 16 O ( -0.00128 0.01019 0.00148 ) - 17 O ( 0.00128 -0.01019 -0.00148 ) - 18 O ( 0.01578 -0.00628 -0.00255 ) - 19 O ( -0.01578 0.00628 0.00255 ) - 20 H ( 0.00112 0.00605 -0.00114 ) - 21 H ( -0.00112 -0.00605 0.00114 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.462908E-01 - |F|/nion = 0.220432E-02 - max|Fatom|= 0.171757E-01 ( 0.883eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00111 0.00041 -0.00087 ) - ( 0.00082 0.00327 0.00118 ) - ( -0.00056 0.00078 0.00307 ) - =================================================== - |S| = 0.50257E-02 - pressure = 0.248E-02 au - = 0.731E+00 Mbar - = 0.731E+02 GPa - = 0.721E+06 atm - - - dE/da = 0.00113 - dE/db = 0.00327 - dE/dc = 0.00326 - dE/dalpha = -0.00871 - dE/dbeta = 0.00379 - dE/dgamma = -0.00578 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220755E+00 - main loop : 0.554457E+01 - epilogue : 0.391390E-01 - total : 0.580447E+01 - cputime/step: 0.138614E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.332134E-01 0.830334E-02 - dot products : 0.331351E+00 0.828376E-01 - geodesic : 0.425205E-01 0.106301E-01 - ffm_dgemm : 0.133080E-01 0.332701E-02 - fmf_dgemm : 0.391357E-01 0.978392E-02 - m_diagonalize : 0.243783E-02 0.609457E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141342E-01 0.353354E-02 - local pseudopotentials : 0.429416E-02 0.107354E-02 - non-local pseudopotentials : 0.540455E+00 0.135114E+00 - hartree potentials : 0.592709E-03 0.148177E-03 - ion-ion interaction : 0.124200E+01 0.310500E+00 - structure factors : 0.311871E-01 0.779676E-02 - phase factors : 0.658035E-04 0.164509E-04 - masking and packing : 0.446184E-01 0.111546E-01 - queue fft : 0.182382E+00 0.455956E-01 - queue fft (serial) : 0.100436E+00 0.251091E-01 - queue fft (message passing): 0.674517E-01 0.168629E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 167 -208.51316100 -3.8D-03 0.14687 0.05229 0.00008 0.00035 9088.3 - ok ok - - Forcing step in negative mode 1 eval=-1.3D+01 grad=-5.1D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.0D+01 grad= 6.8D-03 step=-9.0D-03 - Forcing step in negative mode 3 eval=-8.2D+00 grad= 4.8D-03 step=-9.0D-03 - Taking step in negative mode 4 eval=-1.1D-01 grad= 1.2D-03 step=-1.1D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978050215925 48.00000000000001 2.1949784075303569E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.717 0.034 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.402 0.901 9.600 > - reciprocal: b1=< 0.935 0.000 0.137 > - b2=< -0.003 0.573 -0.054 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.717 b= 10.973 c= 9.744 - alpha= 84.696 beta= 98.248 gamma= 89.710 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64212477 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085032532E+03 -0.42072E-04 0.27579E-02 - 20 -0.2085033299E+03 -0.81361E-06 0.27060E-05 - 30 -0.2085033323E+03 -0.42038E-07 0.12076E-06 - 40 -0.2085033324E+03 -0.12156E-08 0.16275E-08 - 50 -0.2085033324E+03 -0.80553E-09 0.16861E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085033324E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2431817458E+02 ( 0.50663E+00/electron) - hartree energy : 0.4594712126E+02 ( 0.95723E+00/electron) - exc-corr energy : -0.5250714224E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.2022573977E+03 ( -0.96313E+01/ion) - - kinetic (planewave) : 0.1474533099E+03 ( 0.30719E+01/electron) - V_local (planewave) : -0.1438901529E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3249070656E+01 ( -0.67689E-01/electron) - V_Coul (planewave) : 0.9189424253E+02 ( 0.19145E+01/electron) - V_xc. (planewave) : -0.6789015421E+02 ( -0.14144E+01/electron) - Virial Coefficient : -0.8350788151E+00 - - orbital energies: - 0.7126206E+00 ( 19.392eV) - 0.6112752E+00 ( 16.634eV) - 0.5814475E+00 ( 15.822eV) - 0.5658631E+00 ( 15.398eV) - 0.5613538E+00 ( 15.275eV) - 0.5528767E+00 ( 15.045eV) - 0.5482049E+00 ( 14.918eV) - 0.5409800E+00 ( 14.721eV) - 0.5347628E+00 ( 14.552eV) - 0.5153837E+00 ( 14.024eV) - 0.5091279E+00 ( 13.854eV) - 0.4887109E+00 ( 13.299eV) - 0.4731957E+00 ( 12.876eV) - 0.4673305E+00 ( 12.717eV) - 0.4628965E+00 ( 12.596eV) - 0.4321138E+00 ( 11.759eV) - 0.4280012E+00 ( 11.647eV) - 0.4260232E+00 ( 11.593eV) - 0.4038915E+00 ( 10.991eV) - 0.3911886E+00 ( 10.645eV) - 0.3610186E+00 ( 9.824eV) - 0.3557289E+00 ( 9.680eV) - 0.3327845E+00 ( 9.056eV) - 0.3301937E+00 ( 8.985eV) - 0.3219332E+00 ( 8.760eV) - 0.3194370E+00 ( 8.692eV) - 0.3143991E+00 ( 8.555eV) - 0.2995581E+00 ( 8.151eV) - 0.2764818E+00 ( 7.524eV) - 0.2399694E+00 ( 6.530eV) - 0.2085878E+00 ( 5.676eV) - 0.2009195E+00 ( 5.467eV) - 0.1847242E+00 ( 5.027eV) - 0.1837319E+00 ( 5.000eV) - 0.1696903E+00 ( 4.618eV) - 0.1551427E+00 ( 4.222eV) - -0.5193660E-01 ( -1.413eV) - -0.8687312E-01 ( -2.364eV) - -0.1119324E+00 ( -3.046eV) - -0.1285301E+00 ( -3.498eV) - -0.1350752E+00 ( -3.676eV) - -0.1462256E+00 ( -3.979eV) - -0.1748075E+00 ( -4.757eV) - -0.2292855E+00 ( -6.239eV) - -0.2484041E+00 ( -6.759eV) - -0.2851267E+00 ( -7.759eV) - -0.3062283E+00 ( -8.333eV) - -0.3980363E+00 ( -10.831eV) - - Total PSPW energy : -0.2085033324E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309388E+01 - main loop : 0.144481E+02 - epilogue : 0.353110E-01 - total : 0.175773E+02 - cputime/step: 0.150501E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.116828E+00 0.121696E-02 - dot products : 0.260627E+01 0.271486E-01 - geodesic : 0.268975E+01 0.280183E-01 - ffm_dgemm : 0.508817E+00 0.530018E-02 - fmf_dgemm : 0.209044E+01 0.217754E-01 - m_diagonalize : 0.492053E-01 0.512555E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340079E+00 0.354249E-02 - local pseudopotentials : 0.740051E-03 0.770887E-05 - non-local pseudopotentials : 0.335926E+01 0.349923E-01 - hartree potentials : 0.131121E-01 0.136584E-03 - ion-ion interaction : 0.147776E+01 0.153933E-01 - structure factors : 0.110737E+00 0.115351E-02 - phase factors : 0.538826E-04 0.561277E-06 - masking and packing : 0.481651E+00 0.501720E-02 - queue fft : 0.453386E+01 0.472277E-01 - queue fft (serial) : 0.247564E+01 0.257879E-01 - queue fft (message passing): 0.171229E+01 0.178363E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:33 2011 <<< - Line search: - step= 1.00 grad=-5.4D-04 hess= 1.0D-02 energy= -208.503332 mode=bracket - new step= 0.03 predicted energy= -208.513168 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982751520201 48.00000000000000 1.7248479799292227E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.472 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.595 gamma= 89.047 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301610 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085130988E+03 -0.40476E-04 0.26313E-02 - 20 -0.2085131716E+03 -0.78174E-06 0.25755E-05 - 30 -0.2085131739E+03 -0.39884E-07 0.11985E-06 - 40 -0.2085131740E+03 -0.13349E-08 0.15423E-08 - 50 -0.2085131740E+03 -0.86135E-09 0.50677E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131740E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427552652E+02 ( 0.50574E+00/electron) - hartree energy : 0.4593344067E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249424480E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022341936E+03 ( -0.96302E+01/ion) - - kinetic (planewave) : 0.1474039369E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438663278E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3255785440E+01 ( -0.67829E-01/electron) - V_Coul (planewave) : 0.9186688133E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787317855E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353129026E+00 - - orbital energies: - 0.7106646E+00 ( 19.338eV) - 0.6108384E+00 ( 16.622eV) - 0.5806088E+00 ( 15.799eV) - 0.5665132E+00 ( 15.416eV) - 0.5603127E+00 ( 15.247eV) - 0.5497118E+00 ( 14.959eV) - 0.5470581E+00 ( 14.886eV) - 0.5400967E+00 ( 14.697eV) - 0.5338801E+00 ( 14.528eV) - 0.5163943E+00 ( 14.052eV) - 0.5079731E+00 ( 13.823eV) - 0.4890791E+00 ( 13.309eV) - 0.4706288E+00 ( 12.807eV) - 0.4665291E+00 ( 12.695eV) - 0.4628907E+00 ( 12.596eV) - 0.4322778E+00 ( 11.763eV) - 0.4272728E+00 ( 11.627eV) - 0.4261586E+00 ( 11.596eV) - 0.4027060E+00 ( 10.958eV) - 0.3900353E+00 ( 10.613eV) - 0.3616327E+00 ( 9.841eV) - 0.3541873E+00 ( 9.638eV) - 0.3346225E+00 ( 9.106eV) - 0.3293998E+00 ( 8.963eV) - 0.3204237E+00 ( 8.719eV) - 0.3189494E+00 ( 8.679eV) - 0.3143169E+00 ( 8.553eV) - 0.3001132E+00 ( 8.167eV) - 0.2765479E+00 ( 7.525eV) - 0.2383232E+00 ( 6.485eV) - 0.2084121E+00 ( 5.671eV) - 0.2019595E+00 ( 5.496eV) - 0.1857096E+00 ( 5.053eV) - 0.1843294E+00 ( 5.016eV) - 0.1680201E+00 ( 4.572eV) - 0.1549812E+00 ( 4.217eV) - -0.5441445E-01 ( -1.481eV) - -0.8756027E-01 ( -2.383eV) - -0.1129251E+00 ( -3.073eV) - -0.1283795E+00 ( -3.493eV) - -0.1347314E+00 ( -3.666eV) - -0.1467104E+00 ( -3.992eV) - -0.1748890E+00 ( -4.759eV) - -0.2290733E+00 ( -6.233eV) - -0.2482522E+00 ( -6.755eV) - -0.2850550E+00 ( -7.757eV) - -0.3058835E+00 ( -8.324eV) - -0.3979210E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131740E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309161E+01 - main loop : 0.141211E+02 - epilogue : 0.387380E-01 - total : 0.172515E+02 - cputime/step: 0.148643E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116646E+00 0.122785E-02 - dot products : 0.254017E+01 0.267387E-01 - geodesic : 0.259059E+01 0.272694E-01 - ffm_dgemm : 0.503747E+00 0.530260E-02 - fmf_dgemm : 0.200124E+01 0.210656E-01 - m_diagonalize : 0.485702E-01 0.511265E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336457E+00 0.354166E-02 - local pseudopotentials : 0.761986E-03 0.802090E-05 - non-local pseudopotentials : 0.319534E+01 0.336351E-01 - hartree potentials : 0.128987E-01 0.135776E-03 - ion-ion interaction : 0.147868E+01 0.155650E-01 - structure factors : 0.108803E+00 0.114530E-02 - phase factors : 0.569820E-04 0.599811E-06 - masking and packing : 0.489994E+00 0.515783E-02 - queue fft : 0.450165E+01 0.473857E-01 - queue fft (serial) : 0.242819E+01 0.255599E-01 - queue fft (message passing): 0.173417E+01 0.182545E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:50 2011 <<< - - -------- - Step 168 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92596381 5.55453527 3.01784732 - 2 Si 14.0000 4.32917048 6.44001302 6.57213750 - 3 Si 14.0000 1.92867224 10.01330979 3.37756174 - 4 Si 14.0000 3.32646204 1.98123850 6.21242308 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15842397 9.32354198 8.71402128 - 7 Mg 12.0000 4.09671032 2.67100631 0.87596354 - 8 O 8.0000 0.10630986 8.33375089 1.61185818 - 9 O 8.0000 5.14882442 3.66079740 7.97812664 - 10 O 8.0000 3.45048267 7.28393449 3.37017119 - 11 O 8.0000 1.80465161 4.71061380 6.21981363 - 12 O 8.0000 0.47774909 6.01103085 9.50529742 - 13 O 8.0000 4.77738520 5.98351744 0.08468740 - 14 O 8.0000 1.24717283 2.18761015 2.37110558 - 15 O 8.0000 4.00796146 9.80693814 7.21887924 - 16 O 8.0000 4.55292419 11.36553427 3.52232427 - 17 O 8.0000 0.70221009 0.62901402 6.06766055 - 18 O 8.0000 0.06908422 7.83869229 5.58541669 - 19 O 8.0000 5.18605006 4.15585600 4.00456813 - 20 H 1.0000 5.49409425 9.36421648 4.82337369 - 21 H 1.0000 -0.23895997 2.63033181 4.76661113 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.727 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.472 0.902 9.590 > - a= 6.728 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.595 gamma= 89.047 - omega= 708.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:50 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.727 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.472 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.728 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.595 gamma= 89.047 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301610 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131740E+03 -0.43053E-09 0.44696E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131740E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427552734E+02 ( 0.50574E+00/electron) - hartree energy : 0.4593344157E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249424505E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022341936E+03 ( -0.96302E+01/ion) - - kinetic (planewave) : 0.1474039402E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438663304E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3255786707E+01 ( -0.67829E-01/electron) - V_Coul (planewave) : 0.9186688313E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787317888E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353129007E+00 - - orbital energies: - 0.7106646E+00 ( 19.338eV) - 0.6108384E+00 ( 16.622eV) - 0.5806088E+00 ( 15.799eV) - 0.5665133E+00 ( 15.416eV) - 0.5603127E+00 ( 15.247eV) - 0.5497118E+00 ( 14.959eV) - 0.5470581E+00 ( 14.886eV) - 0.5400967E+00 ( 14.697eV) - 0.5338801E+00 ( 14.528eV) - 0.5163944E+00 ( 14.052eV) - 0.5079731E+00 ( 13.823eV) - 0.4890791E+00 ( 13.309eV) - 0.4706289E+00 ( 12.807eV) - 0.4665291E+00 ( 12.695eV) - 0.4628907E+00 ( 12.596eV) - 0.4322778E+00 ( 11.763eV) - 0.4272728E+00 ( 11.627eV) - 0.4261586E+00 ( 11.596eV) - 0.4027060E+00 ( 10.958eV) - 0.3900353E+00 ( 10.613eV) - 0.3616327E+00 ( 9.841eV) - 0.3541873E+00 ( 9.638eV) - 0.3346225E+00 ( 9.106eV) - 0.3293998E+00 ( 8.963eV) - 0.3204237E+00 ( 8.719eV) - 0.3189494E+00 ( 8.679eV) - 0.3143169E+00 ( 8.553eV) - 0.3001132E+00 ( 8.167eV) - 0.2765479E+00 ( 7.525eV) - 0.2383232E+00 ( 6.485eV) - 0.2084121E+00 ( 5.671eV) - 0.2019595E+00 ( 5.496eV) - 0.1857096E+00 ( 5.053eV) - 0.1843294E+00 ( 5.016eV) - 0.1680201E+00 ( 4.572eV) - 0.1549812E+00 ( 4.217eV) - -0.5441445E-01 ( -1.481eV) - -0.8756025E-01 ( -2.383eV) - -0.1129251E+00 ( -3.073eV) - -0.1283795E+00 ( -3.493eV) - -0.1347314E+00 ( -3.666eV) - -0.1467104E+00 ( -3.992eV) - -0.1748890E+00 ( -4.759eV) - -0.2290733E+00 ( -6.233eV) - -0.2482522E+00 ( -6.755eV) - -0.2850550E+00 ( -7.757eV) - -0.3058836E+00 ( -8.324eV) - -0.3979210E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131740E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00095 -0.00476 0.00158 ) - 2 Si ( 0.00095 0.00476 -0.00158 ) - 3 Si ( 0.00110 -0.00198 0.00561 ) - 4 Si ( -0.00110 0.00198 -0.00561 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00285 0.00078 0.00067 ) - 7 Mg ( -0.00285 -0.00078 -0.00067 ) - 8 O ( -0.01135 0.00741 0.00003 ) - 9 O ( 0.01135 -0.00741 -0.00003 ) - 10 O ( 0.00529 -0.00293 -0.00135 ) - 11 O ( -0.00529 0.00293 0.00135 ) - 12 O ( 0.00099 0.00817 0.00393 ) - 13 O ( -0.00099 -0.00817 -0.00393 ) - 14 O ( 0.00759 0.01331 -0.00325 ) - 15 O ( -0.00759 -0.01331 0.00325 ) - 16 O ( -0.00117 0.01013 0.00149 ) - 17 O ( 0.00117 -0.01013 -0.00149 ) - 18 O ( 0.01585 -0.00621 -0.00257 ) - 19 O ( -0.01585 0.00621 0.00257 ) - 20 H ( 0.00109 0.00603 -0.00111 ) - 21 H ( -0.00109 -0.00603 0.00111 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.461212E-01 - |F|/nion = 0.219625E-02 - max|Fatom|= 0.172145E-01 ( 0.885eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00077 -0.00011 -0.00059 ) - ( -0.00002 0.00327 0.00103 ) - ( -0.00014 0.00064 0.00317 ) - =================================================== - |S| = 0.48133E-02 - pressure = 0.240E-02 au - = 0.707E+00 Mbar - = 0.707E+02 GPa - = 0.698E+06 atm - - - dE/da = 0.00077 - dE/db = 0.00327 - dE/dc = 0.00330 - dE/dalpha = -0.00711 - dE/dbeta = 0.00096 - dE/dgamma = 0.00014 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223678E+00 - main loop : 0.553773E+01 - epilogue : 0.356169E-01 - total : 0.579702E+01 - cputime/step: 0.138443E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.332301E-01 0.830752E-02 - dot products : 0.324849E+00 0.812122E-01 - geodesic : 0.423827E-01 0.105957E-01 - ffm_dgemm : 0.138459E-01 0.346148E-02 - fmf_dgemm : 0.394480E-01 0.986201E-02 - m_diagonalize : 0.239325E-02 0.598311E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141659E-01 0.354147E-02 - local pseudopotentials : 0.422668E-02 0.105667E-02 - non-local pseudopotentials : 0.509833E+00 0.127458E+00 - hartree potentials : 0.571489E-03 0.142872E-03 - ion-ion interaction : 0.124125E+01 0.310312E+00 - structure factors : 0.313745E-01 0.784361E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.481780E-01 0.120445E-01 - queue fft : 0.192362E+00 0.480905E-01 - queue fft (serial) : 0.103340E+00 0.258350E-01 - queue fft (message passing): 0.746427E-01 0.186607E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:56 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 168 -208.51317398 -1.3D-05 0.14615 0.05206 0.00006 0.00031 9129.0 - ok ok - - Forcing step in negative mode 1 eval=-6.4D+00 grad= 3.8D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-5.9D+00 grad= 2.4D-03 step=-9.0D-03 - Taking step in negative mode 3 eval=-5.1D-02 grad= 7.8D-04 step=-1.5D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978191404961 48.00000000000000 2.1808595038663725E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.711 0.114 0.000 > - a2=< 0.000 10.970 0.000 > - a3=< -1.401 0.901 9.601 > - reciprocal: b1=< 0.936 0.000 0.137 > - b2=< -0.010 0.573 -0.055 > - b3=< 0.000 0.000 0.654 > - lattice: a= 6.712 b= 10.970 c= 9.744 - alpha= 84.697 beta= 98.176 gamma= 89.026 - omega= 706.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64197367 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084989656E+03 -0.12387E-04 0.10752E-02 - 20 -0.2084989890E+03 -0.27498E-06 0.82028E-06 - 30 -0.2084989899E+03 -0.16701E-07 0.29841E-07 - 40 -0.2084989899E+03 -0.10183E-08 0.76577E-09 - 50 -0.2084989899E+03 -0.71334E-09 0.41440E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084989899E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2439609061E+02 ( 0.50825E+00/electron) - hartree energy : 0.4592703657E+02 ( 0.95681E+00/electron) - exc-corr energy : -0.5251264066E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2023522615E+03 ( -0.96358E+01/ion) - - kinetic (planewave) : 0.1474722397E+03 ( 0.30723E+01/electron) - V_local (planewave) : -0.1437798030E+03 ( -0.29954E+01/electron) - V_nl (planewave) : -0.3253560983E+01 ( -0.67783E-01/electron) - V_Coul (planewave) : 0.9185407313E+02 ( 0.19136E+01/electron) - V_xc. (planewave) : -0.6789685819E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8345716410E+00 - - orbital energies: - 0.7123199E+00 ( 19.383eV) - 0.6131498E+00 ( 16.685eV) - 0.5826289E+00 ( 15.854eV) - 0.5685137E+00 ( 15.470eV) - 0.5615136E+00 ( 15.280eV) - 0.5520063E+00 ( 15.021eV) - 0.5492893E+00 ( 14.947eV) - 0.5409494E+00 ( 14.720eV) - 0.5343863E+00 ( 14.542eV) - 0.5180319E+00 ( 14.096eV) - 0.5102680E+00 ( 13.885eV) - 0.4916545E+00 ( 13.379eV) - 0.4726121E+00 ( 12.861eV) - 0.4678556E+00 ( 12.731eV) - 0.4644775E+00 ( 12.639eV) - 0.4335417E+00 ( 11.797eV) - 0.4281545E+00 ( 11.651eV) - 0.4270915E+00 ( 11.622eV) - 0.4035269E+00 ( 10.981eV) - 0.3909164E+00 ( 10.637eV) - 0.3624202E+00 ( 9.862eV) - 0.3557646E+00 ( 9.681eV) - 0.3355391E+00 ( 9.131eV) - 0.3303396E+00 ( 8.989eV) - 0.3217405E+00 ( 8.755eV) - 0.3202083E+00 ( 8.713eV) - 0.3146199E+00 ( 8.561eV) - 0.3010660E+00 ( 8.192eV) - 0.2775700E+00 ( 7.553eV) - 0.2394416E+00 ( 6.516eV) - 0.2092173E+00 ( 5.693eV) - 0.2033729E+00 ( 5.534eV) - 0.1863677E+00 ( 5.071eV) - 0.1852422E+00 ( 5.041eV) - 0.1691748E+00 ( 4.604eV) - 0.1559242E+00 ( 4.243eV) - -0.5229492E-01 ( -1.423eV) - -0.8575695E-01 ( -2.334eV) - -0.1106442E+00 ( -3.011eV) - -0.1272067E+00 ( -3.461eV) - -0.1329865E+00 ( -3.619eV) - -0.1458997E+00 ( -3.970eV) - -0.1736637E+00 ( -4.726eV) - -0.2288111E+00 ( -6.226eV) - -0.2478987E+00 ( -6.746eV) - -0.2844834E+00 ( -7.741eV) - -0.3056116E+00 ( -8.316eV) - -0.3975937E+00 ( -10.819eV) - - Total PSPW energy : -0.2084989899E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308601E+01 - main loop : 0.142485E+02 - epilogue : 0.389590E-01 - total : 0.173735E+02 - cputime/step: 0.148422E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116338E+00 0.121186E-02 - dot products : 0.259050E+01 0.269844E-01 - geodesic : 0.257407E+01 0.268132E-01 - ffm_dgemm : 0.497388E+00 0.518113E-02 - fmf_dgemm : 0.200021E+01 0.208355E-01 - m_diagonalize : 0.488927E-01 0.509299E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339549E+00 0.353696E-02 - local pseudopotentials : 0.591993E-03 0.616660E-05 - non-local pseudopotentials : 0.331665E+01 0.345484E-01 - hartree potentials : 0.128739E-01 0.134103E-03 - ion-ion interaction : 0.147744E+01 0.153900E-01 - structure factors : 0.109761E+00 0.114335E-02 - phase factors : 0.662804E-04 0.690420E-06 - masking and packing : 0.477081E+00 0.496959E-02 - queue fft : 0.449867E+01 0.468611E-01 - queue fft (serial) : 0.245420E+01 0.255646E-01 - queue fft (message passing): 0.169740E+01 0.176813E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:14 2011 <<< - Line search: - step= 1.00 grad=-3.9D-04 hess= 1.5D-02 energy= -208.498990 mode=bracket - new step= 0.01 predicted energy= -208.513177 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996018173716 48.00000000000001 3.9818262841606611E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.726 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.471 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.727 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.590 gamma= 89.046 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64300217 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131542E+03 -0.12575E-04 0.10833E-02 - 20 -0.2085131782E+03 -0.28486E-06 0.84761E-06 - 30 -0.2085131791E+03 -0.17227E-07 0.31645E-07 - 40 -0.2085131791E+03 -0.10447E-08 0.80946E-09 - 50 -0.2085131791E+03 -0.72897E-09 0.45558E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131791E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427708704E+02 ( 0.50577E+00/electron) - hartree energy : 0.4593352116E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249452398E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022357606E+03 ( -0.96303E+01/ion) - - kinetic (planewave) : 0.1474053432E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438657044E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3256054519E+01 ( -0.67834E-01/electron) - V_Coul (planewave) : 0.9186704232E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787353964E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353038872E+00 - - orbital energies: - 0.7106866E+00 ( 19.339eV) - 0.6108636E+00 ( 16.623eV) - 0.5806316E+00 ( 15.800eV) - 0.5665360E+00 ( 15.416eV) - 0.5603285E+00 ( 15.247eV) - 0.5497375E+00 ( 14.959eV) - 0.5470867E+00 ( 14.887eV) - 0.5401078E+00 ( 14.697eV) - 0.5338871E+00 ( 14.528eV) - 0.5164137E+00 ( 14.052eV) - 0.5079995E+00 ( 13.823eV) - 0.4891042E+00 ( 13.309eV) - 0.4706561E+00 ( 12.807eV) - 0.4665453E+00 ( 12.695eV) - 0.4629107E+00 ( 12.597eV) - 0.4322925E+00 ( 11.763eV) - 0.4272852E+00 ( 11.627eV) - 0.4261732E+00 ( 11.597eV) - 0.4027172E+00 ( 10.959eV) - 0.3900476E+00 ( 10.614eV) - 0.3616432E+00 ( 9.841eV) - 0.3542094E+00 ( 9.639eV) - 0.3346330E+00 ( 9.106eV) - 0.3294125E+00 ( 8.964eV) - 0.3204426E+00 ( 8.720eV) - 0.3189658E+00 ( 8.680eV) - 0.3143207E+00 ( 8.553eV) - 0.3001253E+00 ( 8.167eV) - 0.2765623E+00 ( 7.526eV) - 0.2383390E+00 ( 6.486eV) - 0.2084219E+00 ( 5.671eV) - 0.2019759E+00 ( 5.496eV) - 0.1857176E+00 ( 5.054eV) - 0.1843393E+00 ( 5.016eV) - 0.1680363E+00 ( 4.573eV) - 0.1549942E+00 ( 4.218eV) - -0.5438476E-01 ( -1.480eV) - -0.8753535E-01 ( -2.382eV) - -0.1128933E+00 ( -3.072eV) - -0.1283623E+00 ( -3.493eV) - -0.1347070E+00 ( -3.666eV) - -0.1466976E+00 ( -3.992eV) - -0.1748706E+00 ( -4.759eV) - -0.2290688E+00 ( -6.233eV) - -0.2482459E+00 ( -6.755eV) - -0.2850462E+00 ( -7.757eV) - -0.3058786E+00 ( -8.323eV) - -0.3979155E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131791E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308613E+01 - main loop : 0.142754E+02 - epilogue : 0.359609E-01 - total : 0.173975E+02 - cputime/step: 0.148702E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116398E+00 0.121248E-02 - dot products : 0.260233E+01 0.271076E-01 - geodesic : 0.260603E+01 0.271461E-01 - ffm_dgemm : 0.501320E+00 0.522208E-02 - fmf_dgemm : 0.200269E+01 0.208613E-01 - m_diagonalize : 0.483861E-01 0.504022E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339771E+00 0.353928E-02 - local pseudopotentials : 0.587940E-03 0.612438E-05 - non-local pseudopotentials : 0.331847E+01 0.345674E-01 - hartree potentials : 0.131218E-01 0.136686E-03 - ion-ion interaction : 0.147839E+01 0.153999E-01 - structure factors : 0.109738E+00 0.114311E-02 - phase factors : 0.612736E-04 0.638266E-06 - masking and packing : 0.478602E+00 0.498543E-02 - queue fft : 0.450203E+01 0.468961E-01 - queue fft (serial) : 0.244476E+01 0.254662E-01 - queue fft (message passing): 0.171181E+01 0.178313E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:31 2011 <<< - - -------- - Step 169 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92620468 5.55448086 3.01788761 - 2 Si 14.0000 4.32966531 6.43993442 6.57224293 - 3 Si 14.0000 1.92894163 10.01318154 3.37764716 - 4 Si 14.0000 3.32692836 1.98123374 6.21248338 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15918769 9.32342604 8.71416995 - 7 Mg 12.0000 4.09668230 2.67098924 0.87596059 - 8 O 8.0000 0.10646706 8.33367711 1.61190157 - 9 O 8.0000 5.14940294 3.66073817 7.97822896 - 10 O 8.0000 3.45075463 7.28385960 3.37019325 - 11 O 8.0000 1.80511537 4.71055568 6.21993729 - 12 O 8.0000 0.47861124 6.01094435 9.50544418 - 13 O 8.0000 4.77725875 5.98347093 0.08468635 - 14 O 8.0000 1.24737062 2.18762133 2.37115573 - 15 O 8.0000 4.00849938 9.80679395 7.21897481 - 16 O 8.0000 4.55310963 11.36545172 3.52237141 - 17 O 8.0000 0.70276037 0.62896356 6.06775913 - 18 O 8.0000 0.06963898 7.83858015 5.58548137 - 19 O 8.0000 5.18623101 4.15583513 4.00464917 - 20 H 1.0000 5.49435775 9.36413741 4.82344779 - 21 H 1.0000 -0.23848775 2.63027787 4.76668275 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.726 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.471 0.902 9.590 > - a= 6.727 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.590 gamma= 89.046 - omega= 708.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:31 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.726 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.471 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.727 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.590 gamma= 89.046 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64300217 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131791E+03 -0.33299E-09 0.37686E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131791E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427708762E+02 ( 0.50577E+00/electron) - hartree energy : 0.4593352178E+02 ( 0.95695E+00/electron) - exc-corr energy : -0.5249452409E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022357606E+03 ( -0.96303E+01/ion) - - kinetic (planewave) : 0.1474053458E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1438657061E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3256055786E+01 ( -0.67834E-01/electron) - V_Coul (planewave) : 0.9186704356E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787353978E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8353038861E+00 - - orbital energies: - 0.7106866E+00 ( 19.339eV) - 0.6108636E+00 ( 16.623eV) - 0.5806315E+00 ( 15.800eV) - 0.5665360E+00 ( 15.416eV) - 0.5603285E+00 ( 15.247eV) - 0.5497375E+00 ( 14.959eV) - 0.5470867E+00 ( 14.887eV) - 0.5401078E+00 ( 14.697eV) - 0.5338871E+00 ( 14.528eV) - 0.5164137E+00 ( 14.052eV) - 0.5079995E+00 ( 13.823eV) - 0.4891042E+00 ( 13.309eV) - 0.4706562E+00 ( 12.807eV) - 0.4665453E+00 ( 12.695eV) - 0.4629107E+00 ( 12.597eV) - 0.4322925E+00 ( 11.763eV) - 0.4272852E+00 ( 11.627eV) - 0.4261732E+00 ( 11.597eV) - 0.4027172E+00 ( 10.959eV) - 0.3900476E+00 ( 10.614eV) - 0.3616432E+00 ( 9.841eV) - 0.3542094E+00 ( 9.639eV) - 0.3346330E+00 ( 9.106eV) - 0.3294125E+00 ( 8.964eV) - 0.3204426E+00 ( 8.720eV) - 0.3189658E+00 ( 8.680eV) - 0.3143207E+00 ( 8.553eV) - 0.3001253E+00 ( 8.167eV) - 0.2765623E+00 ( 7.526eV) - 0.2383390E+00 ( 6.486eV) - 0.2084219E+00 ( 5.671eV) - 0.2019759E+00 ( 5.496eV) - 0.1857176E+00 ( 5.054eV) - 0.1843393E+00 ( 5.016eV) - 0.1680363E+00 ( 4.573eV) - 0.1549942E+00 ( 4.218eV) - -0.5438475E-01 ( -1.480eV) - -0.8753533E-01 ( -2.382eV) - -0.1128933E+00 ( -3.072eV) - -0.1283623E+00 ( -3.493eV) - -0.1347070E+00 ( -3.666eV) - -0.1466976E+00 ( -3.992eV) - -0.1748706E+00 ( -4.759eV) - -0.2290688E+00 ( -6.233eV) - -0.2482459E+00 ( -6.755eV) - -0.2850462E+00 ( -7.757eV) - -0.3058786E+00 ( -8.323eV) - -0.3979155E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131791E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00091 -0.00475 0.00157 ) - 2 Si ( 0.00091 0.00475 -0.00157 ) - 3 Si ( 0.00107 -0.00198 0.00555 ) - 4 Si ( -0.00107 0.00198 -0.00555 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00283 0.00076 0.00067 ) - 7 Mg ( -0.00283 -0.00076 -0.00067 ) - 8 O ( -0.01133 0.00738 0.00003 ) - 9 O ( 0.01133 -0.00738 -0.00003 ) - 10 O ( 0.00529 -0.00294 -0.00134 ) - 11 O ( -0.00529 0.00294 0.00134 ) - 12 O ( 0.00098 0.00817 0.00392 ) - 13 O ( -0.00098 -0.00817 -0.00392 ) - 14 O ( 0.00758 0.01327 -0.00325 ) - 15 O ( -0.00758 -0.01327 0.00325 ) - 16 O ( -0.00115 0.01011 0.00148 ) - 17 O ( 0.00115 -0.01011 -0.00148 ) - 18 O ( 0.01586 -0.00619 -0.00258 ) - 19 O ( -0.01586 0.00619 0.00258 ) - 20 H ( 0.00108 0.00603 -0.00110 ) - 21 H ( -0.00108 -0.00603 0.00110 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.460540E-01 - |F|/nion = 0.219305E-02 - max|Fatom|= 0.172236E-01 ( 0.886eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00059 -0.00011 -0.00042 ) - ( 0.00000 0.00321 0.00102 ) - ( 0.00010 0.00063 0.00320 ) - =================================================== - |S| = 0.47440E-02 - pressure = 0.233E-02 au - = 0.686E+00 Mbar - = 0.686E+02 GPa - = 0.677E+06 atm - - - dE/da = 0.00059 - dE/db = 0.00321 - dE/dc = 0.00331 - dE/dalpha = -0.00700 - dE/dbeta = -0.00068 - dE/dgamma = 0.00010 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222829E+00 - main loop : 0.554277E+01 - epilogue : 0.363259E-01 - total : 0.580192E+01 - cputime/step: 0.138569E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329418E-01 0.823545E-02 - dot products : 0.325757E+00 0.814392E-01 - geodesic : 0.436993E-01 0.109248E-01 - ffm_dgemm : 0.140724E-01 0.351810E-02 - fmf_dgemm : 0.407336E-01 0.101834E-01 - m_diagonalize : 0.239301E-02 0.598252E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141909E-01 0.354773E-02 - local pseudopotentials : 0.433707E-02 0.108427E-02 - non-local pseudopotentials : 0.526104E+00 0.131526E+00 - hartree potentials : 0.584126E-03 0.146031E-03 - ion-ion interaction : 0.124157E+01 0.310394E+00 - structure factors : 0.307603E-01 0.769007E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.476291E-01 0.119073E-01 - queue fft : 0.191489E+00 0.478721E-01 - queue fft (serial) : 0.102030E+00 0.255075E-01 - queue fft (message passing): 0.752373E-01 0.188093E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:37 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 169 -208.51317910 -5.1D-06 0.14572 0.05197 0.00003 0.00021 9169.6 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979512718113 47.99999999999999 2.0487281886971687E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.112 0.000 > - a2=< 0.000 10.947 0.000 > - a3=< -1.480 0.900 9.589 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.010 0.574 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.947 c= 9.744 - alpha= 84.700 beta= 98.649 gamma= 89.046 - omega= 705.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1614 waves 1614 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1614 waves 1614 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64388126 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084965108E+03 -0.45231E-05 0.55930E-03 - 20 -0.2084965203E+03 -0.12655E-06 0.37291E-06 - 30 -0.2084965207E+03 -0.54265E-08 0.14205E-07 - 40 -0.2084965207E+03 -0.88841E-09 0.17864E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084965207E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2447886552E+02 ( 0.50998E+00/electron) - hartree energy : 0.4587889370E+02 ( 0.95581E+00/electron) - exc-corr energy : -0.5253005023E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.2024857965E+03 ( -0.96422E+01/ion) - - kinetic (planewave) : 0.1475599941E+03 ( 0.30742E+01/electron) - V_local (planewave) : -0.1436512172E+03 ( -0.29927E+01/electron) - V_nl (planewave) : -0.3268344529E+01 ( -0.68091E-01/electron) - V_Coul (planewave) : 0.9175778740E+02 ( 0.19116E+01/electron) - V_xc. (planewave) : -0.6791935427E+02 ( -0.14150E+01/electron) - Virial Coefficient : -0.8341090641E+00 - - orbital energies: - 0.7141164E+00 ( 19.432eV) - 0.6139011E+00 ( 16.705eV) - 0.5834363E+00 ( 15.876eV) - 0.5686518E+00 ( 15.474eV) - 0.5626006E+00 ( 15.309eV) - 0.5522098E+00 ( 15.027eV) - 0.5493231E+00 ( 14.948eV) - 0.5436408E+00 ( 14.793eV) - 0.5365947E+00 ( 14.602eV) - 0.5186956E+00 ( 14.115eV) - 0.5099703E+00 ( 13.877eV) - 0.4914625E+00 ( 13.373eV) - 0.4740986E+00 ( 12.901eV) - 0.4690773E+00 ( 12.764eV) - 0.4655083E+00 ( 12.667eV) - 0.4347167E+00 ( 11.829eV) - 0.4298614E+00 ( 11.697eV) - 0.4280785E+00 ( 11.649eV) - 0.4053832E+00 ( 11.031eV) - 0.3916428E+00 ( 10.657eV) - 0.3637228E+00 ( 9.897eV) - 0.3560624E+00 ( 9.689eV) - 0.3366873E+00 ( 9.162eV) - 0.3313287E+00 ( 9.016eV) - 0.3223308E+00 ( 8.771eV) - 0.3205544E+00 ( 8.723eV) - 0.3160830E+00 ( 8.601eV) - 0.3024569E+00 ( 8.230eV) - 0.2787831E+00 ( 7.586eV) - 0.2402692E+00 ( 6.538eV) - 0.2097722E+00 ( 5.708eV) - 0.2038029E+00 ( 5.546eV) - 0.1875410E+00 ( 5.103eV) - 0.1857291E+00 ( 5.054eV) - 0.1696212E+00 ( 4.616eV) - 0.1567247E+00 ( 4.265eV) - -0.5182802E-01 ( -1.410eV) - -0.8591738E-01 ( -2.338eV) - -0.1109450E+00 ( -3.019eV) - -0.1267979E+00 ( -3.450eV) - -0.1324693E+00 ( -3.605eV) - -0.1447144E+00 ( -3.938eV) - -0.1732030E+00 ( -4.713eV) - -0.2279589E+00 ( -6.203eV) - -0.2464872E+00 ( -6.707eV) - -0.2834800E+00 ( -7.714eV) - -0.3042064E+00 ( -8.278eV) - -0.3969993E+00 ( -10.803eV) - - Total PSPW energy : -0.2084965207E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308725E+01 - main loop : 0.122980E+02 - epilogue : 0.364399E-01 - total : 0.154217E+02 - cputime/step: 0.146405E+00 ( 84 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.105942E+00 0.126121E-02 - dot products : 0.215173E+01 0.256158E-01 - geodesic : 0.225697E+01 0.268687E-01 - ffm_dgemm : 0.435768E+00 0.518772E-02 - fmf_dgemm : 0.178643E+01 0.212670E-01 - m_diagonalize : 0.425491E-01 0.506537E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297794E+00 0.354517E-02 - local pseudopotentials : 0.612974E-03 0.729731E-05 - non-local pseudopotentials : 0.274537E+01 0.326830E-01 - hartree potentials : 0.112832E-01 0.134323E-03 - ion-ion interaction : 0.118287E+01 0.140818E-01 - structure factors : 0.870469E-01 0.103627E-02 - phase factors : 0.610352E-04 0.726609E-06 - masking and packing : 0.454241E+00 0.540763E-02 - queue fft : 0.403326E+01 0.480151E-01 - queue fft (serial) : 0.215785E+01 0.256887E-01 - queue fft (message passing): 0.157419E+01 0.187404E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:52 2011 <<< - Line search: - step= 1.00 grad=-4.0D-04 hess= 1.7D-02 energy= -208.496521 mode=bracket - new step= 0.01 predicted energy= -208.513181 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.726 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.471 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.727 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.591 gamma= 89.046 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131728E+03 -0.50297E-05 0.56868E-03 - 20 -0.2085131834E+03 -0.13680E-06 0.41190E-06 - 30 -0.2085131837E+03 -0.59090E-08 0.15144E-07 - 40 -0.2085131838E+03 -0.88902E-09 0.21753E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131838E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427939417E+02 ( 0.50582E+00/electron) - hartree energy : 0.4593303575E+02 ( 0.95694E+00/electron) - exc-corr energy : -0.5249498027E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022386919E+03 ( -0.96304E+01/ion) - - kinetic (planewave) : 0.1474077459E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1438637017E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3256591528E+01 ( -0.67846E-01/electron) - V_Coul (planewave) : 0.9186607151E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787412998E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8352909202E+00 - - orbital energies: - 0.7107293E+00 ( 19.340eV) - 0.6108971E+00 ( 16.623eV) - 0.5806614E+00 ( 15.801eV) - 0.5665618E+00 ( 15.417eV) - 0.5603543E+00 ( 15.248eV) - 0.5497639E+00 ( 14.960eV) - 0.5471108E+00 ( 14.888eV) - 0.5401497E+00 ( 14.698eV) - 0.5339187E+00 ( 14.529eV) - 0.5164414E+00 ( 14.053eV) - 0.5080222E+00 ( 13.824eV) - 0.4891288E+00 ( 13.310eV) - 0.4706951E+00 ( 12.808eV) - 0.4665724E+00 ( 12.696eV) - 0.4629401E+00 ( 12.597eV) - 0.4323188E+00 ( 11.764eV) - 0.4273125E+00 ( 11.628eV) - 0.4261953E+00 ( 11.597eV) - 0.4027452E+00 ( 10.959eV) - 0.3900661E+00 ( 10.614eV) - 0.3616623E+00 ( 9.841eV) - 0.3542275E+00 ( 9.639eV) - 0.3346558E+00 ( 9.107eV) - 0.3294347E+00 ( 8.964eV) - 0.3204635E+00 ( 8.720eV) - 0.3189850E+00 ( 8.680eV) - 0.3143421E+00 ( 8.554eV) - 0.3001507E+00 ( 8.168eV) - 0.2765866E+00 ( 7.526eV) - 0.2383607E+00 ( 6.486eV) - 0.2084363E+00 ( 5.672eV) - 0.2019961E+00 ( 5.497eV) - 0.1857375E+00 ( 5.054eV) - 0.1843544E+00 ( 5.017eV) - 0.1680543E+00 ( 4.573eV) - 0.1550148E+00 ( 4.218eV) - -0.5435264E-01 ( -1.479eV) - -0.8751466E-01 ( -2.381eV) - -0.1128691E+00 ( -3.071eV) - -0.1283424E+00 ( -3.492eV) - -0.1346799E+00 ( -3.665eV) - -0.1466728E+00 ( -3.991eV) - -0.1748501E+00 ( -4.758eV) - -0.2290550E+00 ( -6.233eV) - -0.2482242E+00 ( -6.755eV) - -0.2850278E+00 ( -7.756eV) - -0.3058575E+00 ( -8.323eV) - -0.3979041E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131838E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307413E+01 - main loop : 0.118546E+02 - epilogue : 0.356059E-01 - total : 0.149643E+02 - cputime/step: 0.148182E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.972366E-01 0.121546E-02 - dot products : 0.214996E+01 0.268745E-01 - geodesic : 0.216633E+01 0.270792E-01 - ffm_dgemm : 0.428295E+00 0.535368E-02 - fmf_dgemm : 0.170191E+01 0.212738E-01 - m_diagonalize : 0.413318E-01 0.516647E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283302E+00 0.354127E-02 - local pseudopotentials : 0.572920E-03 0.716150E-05 - non-local pseudopotentials : 0.274218E+01 0.342773E-01 - hartree potentials : 0.111036E-01 0.138795E-03 - ion-ion interaction : 0.118243E+01 0.147804E-01 - structure factors : 0.895085E-01 0.111886E-02 - phase factors : 0.610352E-04 0.762939E-06 - masking and packing : 0.401865E+00 0.502331E-02 - queue fft : 0.375323E+01 0.469153E-01 - queue fft (serial) : 0.203806E+01 0.254758E-01 - queue fft (message passing): 0.142880E+01 0.178600E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:07 2011 <<< - - -------- - Step 170 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92614756 5.55429658 3.01787934 - 2 Si 14.0000 4.32955108 6.43970165 6.57223496 - 3 Si 14.0000 1.92889072 10.01282364 3.37766537 - 4 Si 14.0000 3.32680791 1.98117460 6.21244894 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15904909 9.32310135 8.71416604 - 7 Mg 12.0000 4.09664954 2.67089689 0.87594826 - 8 O 8.0000 0.10645182 8.33340626 1.61191346 - 9 O 8.0000 5.14924681 3.66059197 7.97820084 - 10 O 8.0000 3.45072910 7.28360709 3.37016644 - 11 O 8.0000 1.80496953 4.71039114 6.21994786 - 12 O 8.0000 0.47847128 6.01073221 9.50543072 - 13 O 8.0000 4.77722735 5.98326602 0.08468358 - 14 O 8.0000 1.24733919 2.18757048 2.37116032 - 15 O 8.0000 4.00835944 9.80642776 7.21895399 - 16 O 8.0000 4.55302191 11.36508502 3.52236086 - 17 O 8.0000 0.70267673 0.62891321 6.06775345 - 18 O 8.0000 0.06959039 7.83829789 5.58545625 - 19 O 8.0000 5.18610824 4.15570034 4.00465806 - 20 H 1.0000 5.49423373 9.36382426 4.82344078 - 21 H 1.0000 -0.23853510 2.63017397 4.76667352 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.726 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.471 0.902 9.590 > - a= 6.727 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.591 gamma= 89.046 - omega= 708.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:07 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.726 0.112 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.471 0.902 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.727 b= 10.980 c= 9.744 - alpha= 84.687 beta= 98.591 gamma= 89.046 - omega= 708.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131838E+03 -0.35772E-09 0.34742E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131838E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2427939485E+02 ( 0.50582E+00/electron) - hartree energy : 0.4593303646E+02 ( 0.95694E+00/electron) - exc-corr energy : -0.5249498037E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022386919E+03 ( -0.96304E+01/ion) - - kinetic (planewave) : 0.1474077460E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1438637028E+03 ( -0.29972E+01/electron) - V_nl (planewave) : -0.3256591139E+01 ( -0.67846E-01/electron) - V_Coul (planewave) : 0.9186607291E+02 ( 0.19139E+01/electron) - V_xc. (planewave) : -0.6787413010E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8352909157E+00 - - orbital energies: - 0.7107293E+00 ( 19.340eV) - 0.6108971E+00 ( 16.623eV) - 0.5806614E+00 ( 15.801eV) - 0.5665618E+00 ( 15.417eV) - 0.5603543E+00 ( 15.248eV) - 0.5497639E+00 ( 14.960eV) - 0.5471108E+00 ( 14.888eV) - 0.5401497E+00 ( 14.698eV) - 0.5339187E+00 ( 14.529eV) - 0.5164414E+00 ( 14.053eV) - 0.5080222E+00 ( 13.824eV) - 0.4891288E+00 ( 13.310eV) - 0.4706951E+00 ( 12.808eV) - 0.4665724E+00 ( 12.696eV) - 0.4629401E+00 ( 12.597eV) - 0.4323188E+00 ( 11.764eV) - 0.4273125E+00 ( 11.628eV) - 0.4261953E+00 ( 11.597eV) - 0.4027452E+00 ( 10.959eV) - 0.3900662E+00 ( 10.614eV) - 0.3616623E+00 ( 9.841eV) - 0.3542275E+00 ( 9.639eV) - 0.3346558E+00 ( 9.107eV) - 0.3294347E+00 ( 8.964eV) - 0.3204635E+00 ( 8.720eV) - 0.3189850E+00 ( 8.680eV) - 0.3143421E+00 ( 8.554eV) - 0.3001507E+00 ( 8.168eV) - 0.2765867E+00 ( 7.526eV) - 0.2383607E+00 ( 6.486eV) - 0.2084363E+00 ( 5.672eV) - 0.2019961E+00 ( 5.497eV) - 0.1857375E+00 ( 5.054eV) - 0.1843545E+00 ( 5.017eV) - 0.1680543E+00 ( 4.573eV) - 0.1550148E+00 ( 4.218eV) - -0.5435264E-01 ( -1.479eV) - -0.8751464E-01 ( -2.381eV) - -0.1128691E+00 ( -3.071eV) - -0.1283423E+00 ( -3.492eV) - -0.1346799E+00 ( -3.665eV) - -0.1466728E+00 ( -3.991eV) - -0.1748501E+00 ( -4.758eV) - -0.2290550E+00 ( -6.233eV) - -0.2482242E+00 ( -6.755eV) - -0.2850278E+00 ( -7.756eV) - -0.3058575E+00 ( -8.323eV) - -0.3979041E+00 ( -10.828eV) - - Total PSPW energy : -0.2085131838E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00092 -0.00477 0.00157 ) - 2 Si ( 0.00092 0.00477 -0.00157 ) - 3 Si ( 0.00106 -0.00196 0.00555 ) - 4 Si ( -0.00106 0.00196 -0.00555 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00284 0.00078 0.00067 ) - 7 Mg ( -0.00284 -0.00078 -0.00067 ) - 8 O ( -0.01134 0.00737 0.00002 ) - 9 O ( 0.01134 -0.00737 -0.00002 ) - 10 O ( 0.00529 -0.00295 -0.00134 ) - 11 O ( -0.00529 0.00295 0.00134 ) - 12 O ( 0.00097 0.00817 0.00392 ) - 13 O ( -0.00097 -0.00817 -0.00392 ) - 14 O ( 0.00757 0.01326 -0.00326 ) - 15 O ( -0.00757 -0.01326 0.00326 ) - 16 O ( -0.00114 0.01007 0.00149 ) - 17 O ( 0.00114 -0.01007 -0.00149 ) - 18 O ( 0.01586 -0.00618 -0.00258 ) - 19 O ( -0.01586 0.00618 0.00258 ) - 20 H ( 0.00108 0.00603 -0.00111 ) - 21 H ( -0.00108 -0.00603 0.00111 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.460326E-01 - |F|/nion = 0.219203E-02 - max|Fatom|= 0.172184E-01 ( 0.885eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00050 -0.00010 -0.00044 ) - ( 0.00001 0.00304 0.00103 ) - ( 0.00005 0.00064 0.00314 ) - =================================================== - |S| = 0.45828E-02 - pressure = 0.222E-02 au - = 0.655E+00 Mbar - = 0.655E+02 GPa - = 0.646E+06 atm - - - dE/da = 0.00050 - dE/db = 0.00304 - dE/dc = 0.00325 - dE/dalpha = -0.00715 - dE/dbeta = -0.00035 - dE/dgamma = -0.00001 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222124E+00 - main loop : 0.554513E+01 - epilogue : 0.356078E-01 - total : 0.580287E+01 - cputime/step: 0.138628E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.324214E-01 0.810534E-02 - dot products : 0.329443E+00 0.823609E-01 - geodesic : 0.436041E-01 0.109010E-01 - ffm_dgemm : 0.135641E-01 0.339103E-02 - fmf_dgemm : 0.399370E-01 0.998425E-02 - m_diagonalize : 0.243211E-02 0.608027E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141990E-01 0.354975E-02 - local pseudopotentials : 0.466990E-02 0.116748E-02 - non-local pseudopotentials : 0.534928E+00 0.133732E+00 - hartree potentials : 0.588417E-03 0.147104E-03 - ion-ion interaction : 0.124130E+01 0.310324E+00 - structure factors : 0.312750E-01 0.781876E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.457056E-01 0.114264E-01 - queue fft : 0.188642E+00 0.471604E-01 - queue fft (serial) : 0.101845E+00 0.254613E-01 - queue fft (message passing): 0.717185E-01 0.179296E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:13 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 170 -208.51318376 -4.7D-06 0.14561 0.05193 0.00005 0.00039 9205.8 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.112 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.470 0.900 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.973 c= 9.744 - alpha= 84.700 beta= 98.589 gamma= 89.047 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64309882 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085136046E+03 -0.37516E-05 0.82043E-03 - 20 -0.2085136111E+03 -0.49130E-07 0.17867E-06 - 30 -0.2085136112E+03 -0.19795E-08 0.52936E-08 - 40 -0.2085136112E+03 -0.78725E-09 0.11215E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085136112E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2433667274E+02 ( 0.50701E+00/electron) - hartree energy : 0.4592723363E+02 ( 0.95682E+00/electron) - exc-corr energy : -0.5250227259E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2023043360E+03 ( -0.96335E+01/ion) - - kinetic (planewave) : 0.1474458551E+03 ( 0.30718E+01/electron) - V_local (planewave) : -0.1438156938E+03 ( -0.29962E+01/electron) - V_nl (planewave) : -0.3264397576E+01 ( -0.68008E-01/electron) - V_Coul (planewave) : 0.9185446726E+02 ( 0.19136E+01/electron) - V_xc. (planewave) : -0.6788355823E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8349450195E+00 - - orbital energies: - 0.7115906E+00 ( 19.364eV) - 0.6117254E+00 ( 16.646eV) - 0.5813373E+00 ( 15.819eV) - 0.5671499E+00 ( 15.433eV) - 0.5608706E+00 ( 15.262eV) - 0.5503868E+00 ( 14.977eV) - 0.5477579E+00 ( 14.905eV) - 0.5412465E+00 ( 14.728eV) - 0.5345181E+00 ( 14.545eV) - 0.5171972E+00 ( 14.074eV) - 0.5088829E+00 ( 13.848eV) - 0.4895460E+00 ( 13.321eV) - 0.4723992E+00 ( 12.855eV) - 0.4674270E+00 ( 12.719eV) - 0.4632419E+00 ( 12.606eV) - 0.4328747E+00 ( 11.779eV) - 0.4277881E+00 ( 11.641eV) - 0.4266490E+00 ( 11.610eV) - 0.4035477E+00 ( 10.981eV) - 0.3905273E+00 ( 10.627eV) - 0.3619758E+00 ( 9.850eV) - 0.3545199E+00 ( 9.647eV) - 0.3350953E+00 ( 9.118eV) - 0.3300641E+00 ( 8.982eV) - 0.3210620E+00 ( 8.737eV) - 0.3193291E+00 ( 8.689eV) - 0.3149061E+00 ( 8.569eV) - 0.3006194E+00 ( 8.180eV) - 0.2772945E+00 ( 7.546eV) - 0.2389597E+00 ( 6.502eV) - 0.2086217E+00 ( 5.677eV) - 0.2027076E+00 ( 5.516eV) - 0.1860307E+00 ( 5.062eV) - 0.1844842E+00 ( 5.020eV) - 0.1687867E+00 ( 4.593eV) - 0.1556047E+00 ( 4.234eV) - -0.5362710E-01 ( -1.459eV) - -0.8697365E-01 ( -2.367eV) - -0.1120980E+00 ( -3.050eV) - -0.1281339E+00 ( -3.487eV) - -0.1335239E+00 ( -3.633eV) - -0.1461283E+00 ( -3.976eV) - -0.1742245E+00 ( -4.741eV) - -0.2286408E+00 ( -6.222eV) - -0.2477274E+00 ( -6.741eV) - -0.2844508E+00 ( -7.740eV) - -0.3053366E+00 ( -8.309eV) - -0.3975242E+00 ( -10.817eV) - - Total PSPW energy : -0.2085136112E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307229E+01 - main loop : 0.114082E+02 - epilogue : 0.352111E-01 - total : 0.145157E+02 - cputime/step: 0.150108E+00 ( 76 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.927634E-01 0.122057E-02 - dot products : 0.208761E+01 0.274686E-01 - geodesic : 0.214043E+01 0.281636E-01 - ffm_dgemm : 0.404670E+00 0.532461E-02 - fmf_dgemm : 0.160475E+01 0.211151E-01 - m_diagonalize : 0.391440E-01 0.515053E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.269358E+00 0.354419E-02 - local pseudopotentials : 0.541925E-03 0.713060E-05 - non-local pseudopotentials : 0.261121E+01 0.343581E-01 - hartree potentials : 0.104277E-01 0.137207E-03 - ion-ion interaction : 0.118232E+01 0.155569E-01 - structure factors : 0.871916E-01 0.114726E-02 - phase factors : 0.638962E-04 0.840739E-06 - masking and packing : 0.384717E+00 0.506207E-02 - queue fft : 0.356714E+01 0.469360E-01 - queue fft (serial) : 0.193346E+01 0.254403E-01 - queue fft (message passing): 0.136092E+01 0.179068E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:28 2011 <<< - Line search: - step= 1.00 grad=-5.0D-04 hess= 6.8D-05 energy= -208.513611 mode=downhill - new step= 3.66 predicted energy= -208.514089 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983725051411 47.99999999999999 1.6274948588801408E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.719 0.111 0.000 > - a2=< 0.000 10.954 0.000 > - a3=< -1.470 0.894 9.591 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.010 0.574 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.720 b= 10.954 c= 9.744 - alpha= 84.735 beta= 98.585 gamma= 89.050 - omega= 705.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64332670 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084990924E+03 -0.27338E-04 0.57936E-02 - 20 -0.2084991411E+03 -0.39608E-06 0.14943E-05 - 30 -0.2084991421E+03 -0.19339E-07 0.58545E-07 - 40 -0.2084991421E+03 -0.62707E-09 0.25275E-08 - 50 -0.2084991421E+03 -0.55955E-09 0.24929E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084991421E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2449171555E+02 ( 0.51024E+00/electron) - hartree energy : 0.4590054815E+02 ( 0.95626E+00/electron) - exc-corr energy : -0.5251867331E+02 ( -0.10941E+01/electron) - ion-ion energy : -0.2024762860E+03 ( -0.96417E+01/ion) - - kinetic (planewave) : 0.1475061595E+03 ( 0.30730E+01/electron) - V_local (planewave) : -0.1436506037E+03 ( -0.29927E+01/electron) - V_nl (planewave) : -0.3260286799E+01 ( -0.67923E-01/electron) - V_Coul (planewave) : 0.9180109631E+02 ( 0.19125E+01/electron) - V_xc. (planewave) : -0.6790464979E+02 ( -0.14147E+01/electron) - Virial Coefficient : -0.8339614045E+00 - - orbital energies: - 0.7137882E+00 ( 19.423eV) - 0.6141418E+00 ( 16.712eV) - 0.5833459E+00 ( 15.874eV) - 0.5686391E+00 ( 15.474eV) - 0.5623597E+00 ( 15.303eV) - 0.5523051E+00 ( 15.029eV) - 0.5496314E+00 ( 14.956eV) - 0.5441129E+00 ( 14.806eV) - 0.5360545E+00 ( 14.587eV) - 0.5191480E+00 ( 14.127eV) - 0.5112024E+00 ( 13.911eV) - 0.4908817E+00 ( 13.358eV) - 0.4770412E+00 ( 12.981eV) - 0.4698431E+00 ( 12.785eV) - 0.4641420E+00 ( 12.630eV) - 0.4345225E+00 ( 11.824eV) - 0.4291993E+00 ( 11.679eV) - 0.4278143E+00 ( 11.642eV) - 0.4059695E+00 ( 11.047eV) - 0.3917389E+00 ( 10.660eV) - 0.3631269E+00 ( 9.881eV) - 0.3555699E+00 ( 9.676eV) - 0.3364487E+00 ( 9.155eV) - 0.3317370E+00 ( 9.027eV) - 0.3226122E+00 ( 8.779eV) - 0.3200974E+00 ( 8.710eV) - 0.3162735E+00 ( 8.606eV) - 0.3020143E+00 ( 8.218eV) - 0.2793238E+00 ( 7.601eV) - 0.2405373E+00 ( 6.545eV) - 0.2092346E+00 ( 5.694eV) - 0.2046889E+00 ( 5.570eV) - 0.1869359E+00 ( 5.087eV) - 0.1848607E+00 ( 5.030eV) - 0.1707319E+00 ( 4.646eV) - 0.1570943E+00 ( 4.275eV) - -0.5189197E-01 ( -1.412eV) - -0.8564496E-01 ( -2.331eV) - -0.1101654E+00 ( -2.998eV) - -0.1277100E+00 ( -3.475eV) - -0.1304978E+00 ( -3.551eV) - -0.1448189E+00 ( -3.941eV) - -0.1727250E+00 ( -4.700eV) - -0.2276566E+00 ( -6.195eV) - -0.2465238E+00 ( -6.708eV) - -0.2829647E+00 ( -7.700eV) - -0.3041042E+00 ( -8.275eV) - -0.3966079E+00 ( -10.792eV) - - Total PSPW energy : -0.2084991421E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308493E+01 - main loop : 0.143531E+02 - epilogue : 0.361431E-01 - total : 0.174742E+02 - cputime/step: 0.147970E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119821E+00 0.123527E-02 - dot products : 0.257069E+01 0.265020E-01 - geodesic : 0.261869E+01 0.269968E-01 - ffm_dgemm : 0.508200E+00 0.523918E-02 - fmf_dgemm : 0.202985E+01 0.209262E-01 - m_diagonalize : 0.488882E-01 0.504002E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343265E+00 0.353882E-02 - local pseudopotentials : 0.610113E-03 0.628983E-05 - non-local pseudopotentials : 0.325077E+01 0.335131E-01 - hartree potentials : 0.125721E-01 0.129609E-03 - ion-ion interaction : 0.147842E+01 0.152414E-01 - structure factors : 0.109069E+00 0.112442E-02 - phase factors : 0.629425E-04 0.648892E-06 - masking and packing : 0.509360E+00 0.525113E-02 - queue fft : 0.463726E+01 0.478069E-01 - queue fft (serial) : 0.250709E+01 0.258463E-01 - queue fft (message passing): 0.177933E+01 0.183436E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:45 2011 <<< -warning: line search expected E= -208.514089 found E= -208.499142 Backtracking to alpha= 1.00 - - -------- - Step 171 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92448482 5.55120514 3.01745008 - 2 Si 14.0000 4.32946914 6.43334401 6.57285659 - 3 Si 14.0000 1.92954752 10.00528465 3.38108680 - 4 Si 14.0000 3.32440645 1.97926450 6.20921986 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15712315 9.31594048 8.71634313 - 7 Mg 12.0000 4.09683082 2.66860867 0.87396354 - 8 O 8.0000 0.10742721 8.33087554 1.61402259 - 9 O 8.0000 5.14652676 3.65367361 7.97628407 - 10 O 8.0000 3.45617266 7.27846984 3.36733152 - 11 O 8.0000 1.79778131 4.70607931 6.22297515 - 12 O 8.0000 0.47716883 6.00447583 9.50610494 - 13 O 8.0000 4.77678514 5.98007332 0.08420173 - 14 O 8.0000 1.24834121 2.18890696 2.37245527 - 15 O 8.0000 4.00561276 9.79564218 7.21785140 - 16 O 8.0000 4.55115074 11.36139726 3.52195727 - 17 O 8.0000 0.70280323 0.62315189 6.06834940 - 18 O 8.0000 0.07351423 7.83149989 5.58339118 - 19 O 8.0000 5.18043974 4.15304926 4.00691549 - 20 H 1.0000 5.49079306 9.35901184 4.82359479 - 21 H 1.0000 -0.23683909 2.62553730 4.76671188 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.724 0.112 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.470 0.900 9.590 > - a= 6.725 b= 10.973 c= 9.744 - alpha= 84.700 beta= 98.589 gamma= 89.047 - omega= 707.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.112 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.470 0.900 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.010 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.973 c= 9.744 - alpha= 84.700 beta= 98.589 gamma= 89.047 - omega= 707.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64309882 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085135557E+03 -0.30509E-04 0.57878E-02 - 20 -0.2085136101E+03 -0.43479E-06 0.16651E-05 - 30 -0.2085136112E+03 -0.19901E-07 0.61149E-07 - 40 -0.2085136112E+03 -0.71682E-09 0.27943E-08 - 50 -0.2085136112E+03 -0.52049E-09 0.22041E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085136112E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2433665053E+02 ( 0.50701E+00/electron) - hartree energy : 0.4592721056E+02 ( 0.95682E+00/electron) - exc-corr energy : -0.5250227011E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2023043360E+03 ( -0.96335E+01/ion) - - kinetic (planewave) : 0.1474458472E+03 ( 0.30718E+01/electron) - V_local (planewave) : -0.1438156565E+03 ( -0.29962E+01/electron) - V_nl (planewave) : -0.3264406423E+01 ( -0.68008E-01/electron) - V_Coul (planewave) : 0.9185442112E+02 ( 0.19136E+01/electron) - V_xc. (planewave) : -0.6788355489E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8349451613E+00 - - orbital energies: - 0.7115914E+00 ( 19.364eV) - 0.6117251E+00 ( 16.646eV) - 0.5813376E+00 ( 15.819eV) - 0.5671495E+00 ( 15.433eV) - 0.5608702E+00 ( 15.262eV) - 0.5503863E+00 ( 14.977eV) - 0.5477574E+00 ( 14.905eV) - 0.5412459E+00 ( 14.728eV) - 0.5345178E+00 ( 14.545eV) - 0.5171973E+00 ( 14.074eV) - 0.5088825E+00 ( 13.848eV) - 0.4895460E+00 ( 13.321eV) - 0.4723990E+00 ( 12.855eV) - 0.4674270E+00 ( 12.719eV) - 0.4632415E+00 ( 12.606eV) - 0.4328746E+00 ( 11.779eV) - 0.4277880E+00 ( 11.641eV) - 0.4266487E+00 ( 11.610eV) - 0.4035471E+00 ( 10.981eV) - 0.3905268E+00 ( 10.627eV) - 0.3619758E+00 ( 9.850eV) - 0.3545199E+00 ( 9.647eV) - 0.3350954E+00 ( 9.118eV) - 0.3300637E+00 ( 8.982eV) - 0.3210616E+00 ( 8.737eV) - 0.3193290E+00 ( 8.689eV) - 0.3149059E+00 ( 8.569eV) - 0.3006191E+00 ( 8.180eV) - 0.2772943E+00 ( 7.546eV) - 0.2389592E+00 ( 6.502eV) - 0.2086216E+00 ( 5.677eV) - 0.2027073E+00 ( 5.516eV) - 0.1860306E+00 ( 5.062eV) - 0.1844837E+00 ( 5.020eV) - 0.1687865E+00 ( 4.593eV) - 0.1556046E+00 ( 4.234eV) - -0.5362747E-01 ( -1.459eV) - -0.8697456E-01 ( -2.367eV) - -0.1120979E+00 ( -3.050eV) - -0.1281344E+00 ( -3.487eV) - -0.1335240E+00 ( -3.633eV) - -0.1461290E+00 ( -3.976eV) - -0.1742241E+00 ( -4.741eV) - -0.2286410E+00 ( -6.222eV) - -0.2477279E+00 ( -6.741eV) - -0.2844508E+00 ( -7.740eV) - -0.3053371E+00 ( -8.309eV) - -0.3975245E+00 ( -10.817eV) - - Total PSPW energy : -0.2085136112E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00040 -0.00497 0.00207 ) - 2 Si ( 0.00040 0.00497 -0.00207 ) - 3 Si ( 0.00118 -0.00233 0.00492 ) - 4 Si ( -0.00118 0.00233 -0.00492 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00335 0.00057 0.00047 ) - 7 Mg ( -0.00335 -0.00057 -0.00047 ) - 8 O ( -0.01182 0.00552 -0.00160 ) - 9 O ( 0.01182 -0.00552 0.00160 ) - 10 O ( 0.00370 -0.00408 -0.00107 ) - 11 O ( -0.00370 0.00408 0.00107 ) - 12 O ( 0.00056 0.00884 0.00387 ) - 13 O ( -0.00056 -0.00884 -0.00387 ) - 14 O ( 0.00694 0.01277 -0.00388 ) - 15 O ( -0.00694 -0.01277 0.00388 ) - 16 O ( -0.00117 0.00589 0.00105 ) - 17 O ( 0.00117 -0.00589 -0.00105 ) - 18 O ( 0.01449 -0.00455 -0.00219 ) - 19 O ( -0.01449 0.00455 0.00219 ) - 20 H ( 0.00149 0.00557 -0.00104 ) - 21 H ( -0.00149 -0.00557 0.00104 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.424884E-01 - |F|/nion = 0.202326E-02 - max|Fatom|= 0.153423E-01 ( 0.789eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00001 0.00031 -0.00018 ) - ( 0.00064 -0.00014 0.00076 ) - ( 0.00019 0.00049 0.00203 ) - =================================================== - |S| = 0.23517E-02 - pressure = 0.623E-03 au - = 0.183E+00 Mbar - = 0.183E+02 GPa - = 0.181E+06 atm - - - dE/da = 0.00000 - dE/db = -0.00014 - dE/dc = 0.00209 - dE/dalpha = -0.00547 - dE/dbeta = -0.00129 - dE/dgamma = -0.00420 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307475E+01 - main loop : 0.188821E+02 - epilogue : 0.359161E-01 - total : 0.219928E+02 - cputime/step: 0.198759E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.142028E+00 0.149503E-02 - dot products : 0.284556E+01 0.299532E-01 - geodesic : 0.267898E+01 0.281997E-01 - ffm_dgemm : 0.498071E+00 0.524285E-02 - fmf_dgemm : 0.198868E+01 0.209335E-01 - m_diagonalize : 0.478005E-01 0.503164E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336409E+00 0.354115E-02 - local pseudopotentials : 0.502706E-02 0.529164E-04 - non-local pseudopotentials : 0.363374E+01 0.382499E-01 - hartree potentials : 0.131912E-01 0.138855E-03 - ion-ion interaction : 0.242530E+01 0.255295E-01 - structure factors : 0.127142E+00 0.133834E-02 - phase factors : 0.629425E-04 0.662553E-06 - masking and packing : 0.482797E+00 0.508207E-02 - queue fft : 0.443547E+01 0.466891E-01 - queue fft (serial) : 0.241279E+01 0.253978E-01 - queue fft (message passing): 0.168378E+01 0.177240E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:25:07 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 171 -208.51361125 -4.3D-04 0.14014 0.04706 0.00093 0.00709 9259.8 +@ 100 -208.52319939 -2.9D-03 0.18123 0.05312 0.00047 0.00206 7209.0 ok + Taking step in negative mode 1 eval=-9.8D+00 grad= 1.6D-01 step=-1.7D-02 **************************************************** * * * NWPW PSPW Calculation * @@ -216669,7 +143793,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:08:24 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -216698,6 +143822,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99951318974035 48.00000000000000 4.8681025965180424E-004 number of processors used: 1 processor grid : 1 x 1 @@ -216754,20 +143880,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.713 beta= 98.597 gamma= 89.073 - omega= 707.5 + lattice: a1=< 6.725 0.135 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.389 0.863 9.606 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.011 0.573 -0.053 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.962 c= 9.745 + alpha= 84.917 beta= 98.092 gamma= 88.854 + omega= 708.2 density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64308993 + madelung= 1.64324252 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -216782,86 +143908,87 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:10 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:08:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085143972E+03 -0.43625E-04 0.94409E-02 - 20 -0.2085144727E+03 -0.55827E-06 0.20249E-05 - 30 -0.2085144739E+03 -0.17661E-07 0.56622E-07 - 40 -0.2085144739E+03 -0.69629E-09 0.33692E-08 - 50 -0.2085144739E+03 -0.47764E-09 0.25526E-11 + 10 -0.2085021773E+03 -0.78009E-03 0.15052E+00 + 20 -0.2085036024E+03 -0.10521E-04 0.34571E-04 + 30 -0.2085036277E+03 -0.46652E-06 0.63383E-06 + 40 -0.2085036290E+03 -0.22952E-07 0.44051E-07 + 50 -0.2085036291E+03 -0.14379E-08 0.83586E-09 + 60 -0.2085036291E+03 -0.94514E-09 0.17923E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:08:46 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085144739E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2438666536E+02 ( 0.50806E+00/electron) - hartree energy : 0.4597136811E+02 ( 0.95774E+00/electron) - exc-corr energy : -0.5249495248E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023090423E+03 ( -0.96338E+01/ion) + total energy : -0.2085036291E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2430524723E+02 ( 0.50636E+00/electron) + hartree energy : 0.4579544903E+02 ( 0.95407E+00/electron) + exc-corr energy : -0.5248552700E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.2023887513E+03 ( -0.96376E+01/ion) - kinetic (planewave) : 0.1474125684E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438341740E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260241641E+01 ( -0.67922E-01/electron) - V_Coul (planewave) : 0.9194273622E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787422364E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8345686150E+00 + kinetic (planewave) : 0.1473497636E+03 ( 0.30698E+01/electron) + V_local (planewave) : -0.1435544428E+03 ( -0.29907E+01/electron) + V_nl (planewave) : -0.3220120618E+01 ( -0.67086E-01/electron) + V_Coul (planewave) : 0.9159089806E+02 ( 0.19081E+01/electron) + V_xc. (planewave) : -0.6786085104E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8350506534E+00 orbital energies: - 0.7115387E+00 ( 19.362eV) - 0.6126582E+00 ( 16.671eV) - 0.5822717E+00 ( 15.845eV) - 0.5674997E+00 ( 15.443eV) - 0.5611777E+00 ( 15.271eV) - 0.5507216E+00 ( 14.986eV) - 0.5483284E+00 ( 14.921eV) - 0.5423179E+00 ( 14.757eV) - 0.5347583E+00 ( 14.552eV) - 0.5179330E+00 ( 14.094eV) - 0.5105075E+00 ( 13.892eV) - 0.4893051E+00 ( 13.315eV) - 0.4764572E+00 ( 12.965eV) - 0.4687710E+00 ( 12.756eV) - 0.4622792E+00 ( 12.579eV) - 0.4333264E+00 ( 11.792eV) - 0.4276673E+00 ( 11.638eV) - 0.4271292E+00 ( 11.623eV) - 0.4042510E+00 ( 11.000eV) - 0.3906352E+00 ( 10.630eV) - 0.3616584E+00 ( 9.841eV) - 0.3543353E+00 ( 9.642eV) - 0.3351897E+00 ( 9.121eV) - 0.3307863E+00 ( 9.001eV) - 0.3214154E+00 ( 8.746eV) - 0.3191477E+00 ( 8.685eV) - 0.3155678E+00 ( 8.587eV) - 0.3003634E+00 ( 8.173eV) - 0.2782461E+00 ( 7.572eV) - 0.2397933E+00 ( 6.525eV) - 0.2082308E+00 ( 5.666eV) - 0.2040645E+00 ( 5.553eV) - 0.1859806E+00 ( 5.061eV) - 0.1837687E+00 ( 5.001eV) - 0.1702306E+00 ( 4.632eV) - 0.1559138E+00 ( 4.243eV) - -0.5329409E-01 ( -1.450eV) - -0.8679642E-01 ( -2.362eV) - -0.1106222E+00 ( -3.010eV) - -0.1291861E+00 ( -3.515eV) - -0.1309022E+00 ( -3.562eV) - -0.1460997E+00 ( -3.976eV) - -0.1730626E+00 ( -4.709eV) - -0.2281246E+00 ( -6.208eV) - -0.2472635E+00 ( -6.728eV) - -0.2833970E+00 ( -7.712eV) - -0.3052187E+00 ( -8.305eV) - -0.3969270E+00 ( -10.801eV) + 0.7043102E+00 ( 19.165eV) + 0.6069231E+00 ( 16.515eV) + 0.5811334E+00 ( 15.814eV) + 0.5631196E+00 ( 15.323eV) + 0.5610955E+00 ( 15.268eV) + 0.5508241E+00 ( 14.989eV) + 0.5462195E+00 ( 14.864eV) + 0.5400229E+00 ( 14.695eV) + 0.5338046E+00 ( 14.526eV) + 0.5163584E+00 ( 14.051eV) + 0.5097779E+00 ( 13.872eV) + 0.4926739E+00 ( 13.406eV) + 0.4749968E+00 ( 12.925eV) + 0.4705165E+00 ( 12.804eV) + 0.4623992E+00 ( 12.583eV) + 0.4352373E+00 ( 11.844eV) + 0.4238151E+00 ( 11.533eV) + 0.4234028E+00 ( 11.521eV) + 0.4031690E+00 ( 10.971eV) + 0.3932746E+00 ( 10.702eV) + 0.3624343E+00 ( 9.862eV) + 0.3548713E+00 ( 9.657eV) + 0.3364309E+00 ( 9.155eV) + 0.3303904E+00 ( 8.990eV) + 0.3218784E+00 ( 8.759eV) + 0.3197149E+00 ( 8.700eV) + 0.3159327E+00 ( 8.597eV) + 0.3000327E+00 ( 8.164eV) + 0.2733588E+00 ( 7.439eV) + 0.2376443E+00 ( 6.467eV) + 0.2068476E+00 ( 5.629eV) + 0.2043860E+00 ( 5.562eV) + 0.1821126E+00 ( 4.956eV) + 0.1813516E+00 ( 4.935eV) + 0.1703112E+00 ( 4.634eV) + 0.1586483E+00 ( 4.317eV) + -0.5230862E-01 ( -1.423eV) + -0.8869707E-01 ( -2.414eV) + -0.1143036E+00 ( -3.110eV) + -0.1289807E+00 ( -3.510eV) + -0.1345985E+00 ( -3.663eV) + -0.1464389E+00 ( -3.985eV) + -0.1709699E+00 ( -4.652eV) + -0.2262018E+00 ( -6.155eV) + -0.2524951E+00 ( -6.871eV) + -0.2833060E+00 ( -7.709eV) + -0.3010562E+00 ( -8.192eV) + -0.3974404E+00 ( -10.815eV) - Total PSPW energy : -0.2085144739E+03 + Total PSPW energy : -0.2085036291E+03 === Spin Contamination === @@ -216897,43 +144024,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308192E+01 - main loop : 0.142077E+02 - epilogue : 0.356920E-01 - total : 0.173253E+02 - cputime/step: 0.149554E+00 ( 95 evalulations, 41 linesearches) + prologue : 0.306655E+01 + main loop : 0.190034E+02 + epilogue : 0.373220E-01 + total : 0.221073E+02 + cputime/step: 0.159692E+00 ( 119 evalulations, 52 linesearches) Time spent doing total step - FFTs : 0.117253E+00 0.123424E-02 - dot products : 0.256147E+01 0.269628E-01 - geodesic : 0.271632E+01 0.285929E-01 - ffm_dgemm : 0.510579E+00 0.537451E-02 - fmf_dgemm : 0.202005E+01 0.212637E-01 - m_diagonalize : 0.479231E-01 0.504454E-03 + FFTs : 0.147012E+00 0.123540E-02 + dot products : 0.380020E+01 0.319344E-01 + geodesic : 0.371054E+01 0.311810E-01 + ffm_dgemm : 0.615464E+00 0.517197E-02 + fmf_dgemm : 0.265658E+01 0.223242E-01 + m_diagonalize : 0.608797E-01 0.511594E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336988E+00 0.354724E-02 - local pseudopotentials : 0.627041E-03 0.660043E-05 - non-local pseudopotentials : 0.314386E+01 0.330932E-01 - hartree potentials : 0.127172E-01 0.133866E-03 - ion-ion interaction : 0.147917E+01 0.155702E-01 - structure factors : 0.107206E+00 0.112848E-02 - phase factors : 0.631809E-04 0.665062E-06 - masking and packing : 0.497809E+00 0.524009E-02 - queue fft : 0.452325E+01 0.476131E-01 - queue fft (serial) : 0.243744E+01 0.256573E-01 - queue fft (message passing): 0.174976E+01 0.184186E-01 + exchange correlation : 0.419987E+00 0.352930E-02 + local pseudopotentials : 0.573158E-03 0.481646E-05 + non-local pseudopotentials : 0.477195E+01 0.401004E-01 + hartree potentials : 0.189397E-01 0.159157E-03 + ion-ion interaction : 0.177500E+01 0.149160E-01 + structure factors : 0.144255E+00 0.121223E-02 + phase factors : 0.591278E-04 0.496872E-06 + masking and packing : 0.517050E+00 0.434496E-02 + queue fft : 0.551008E+01 0.463032E-01 + queue fft (serial) : 0.298410E+01 0.250764E-01 + queue fft (message passing): 0.205665E+01 0.172827E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:25:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:08:46 2011 <<< Line search: - step= 1.00 grad=-1.4D-03 hess= 5.5D-04 energy= -208.514474 mode=downhill - new step= 1.29 predicted energy= -208.514520 + step= 1.00 grad=-1.2D-02 hess= 3.2D-02 energy= -208.503629 mode=bracket + new step= 0.19 predicted energy= -208.524339 **************************************************** * * * NWPW PSPW Calculation * @@ -216949,7 +144076,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:08:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -216979,7 +144106,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996460984149 48.00000000000000 3.5390158508619152E-005 + 47.99974391010870 47.99999999999999 2.5608989130176951E-004 number of processors used: 1 processor grid : 1 x 1 @@ -217036,20 +144163,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.724 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.897 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.716 beta= 98.600 gamma= 89.080 - omega= 707.5 + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.368 0.715 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.793 beta= 97.988 gamma= 88.920 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64308738 + madelung= 1.64189749 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -217064,85 +144191,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:08:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085130567E+03 -0.36755E-05 0.78855E-03 - 20 -0.2085130631E+03 -0.49333E-07 0.17399E-06 - 30 -0.2085130632E+03 -0.17762E-08 0.49594E-08 - 40 -0.2085130632E+03 -0.88916E-09 0.44205E-10 + 10 -0.2085144303E+03 -0.52124E-03 0.98971E-01 + 20 -0.2085153818E+03 -0.69274E-05 0.23106E-04 + 30 -0.2085153983E+03 -0.29558E-06 0.41266E-06 + 40 -0.2085153991E+03 -0.14212E-07 0.25377E-07 + 50 -0.2085153991E+03 -0.87061E-09 0.50243E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:38 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:09:08 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085130632E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2440094600E+02 ( 0.50835E+00/electron) - hartree energy : 0.4598351291E+02 ( 0.95799E+00/electron) - exc-corr energy : -0.5249257986E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023091003E+03 ( -0.96338E+01/ion) + total energy : -0.2085153991E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2416040469E+02 ( 0.50334E+00/electron) + hartree energy : 0.4599930538E+02 ( 0.95832E+00/electron) + exc-corr energy : -0.5250026635E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020571114E+03 ( -0.96218E+01/ion) - kinetic (planewave) : 0.1473982796E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1438379611E+03 ( -0.29966E+01/electron) - V_nl (planewave) : -0.3255214412E+01 ( -0.67817E-01/electron) - V_Coul (planewave) : 0.9196702582E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787118390E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8344556933E+00 + kinetic (planewave) : 0.1474351323E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1441309139E+03 ( -0.30027E+01/electron) + V_nl (planewave) : -0.3261545100E+01 ( -0.67949E-01/electron) + V_Coul (planewave) : 0.9199861076E+02 ( 0.19166E+01/electron) + V_xc. (planewave) : -0.6788087935E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361285786E+00 orbital energies: - 0.7115291E+00 ( 19.362eV) - 0.6129030E+00 ( 16.678eV) - 0.5825519E+00 ( 15.852eV) - 0.5675786E+00 ( 15.445eV) - 0.5612894E+00 ( 15.274eV) - 0.5508044E+00 ( 14.988eV) - 0.5485078E+00 ( 14.926eV) - 0.5426611E+00 ( 14.767eV) - 0.5348843E+00 ( 14.555eV) - 0.5181372E+00 ( 14.099eV) - 0.5109367E+00 ( 13.903eV) - 0.4892457E+00 ( 13.313eV) - 0.4777053E+00 ( 12.999eV) - 0.4691269E+00 ( 12.766eV) - 0.4619905E+00 ( 12.572eV) - 0.4334415E+00 ( 11.795eV) - 0.4276185E+00 ( 11.636eV) - 0.4272455E+00 ( 11.626eV) - 0.4044373E+00 ( 11.005eV) - 0.3906807E+00 ( 10.631eV) - 0.3615544E+00 ( 9.838eV) - 0.3543044E+00 ( 9.641eV) - 0.3353620E+00 ( 9.126eV) - 0.3309653E+00 ( 9.006eV) - 0.3214648E+00 ( 8.748eV) - 0.3190589E+00 ( 8.682eV) - 0.3157351E+00 ( 8.592eV) - 0.3003223E+00 ( 8.172eV) - 0.2785451E+00 ( 7.580eV) - 0.2400250E+00 ( 6.531eV) - 0.2082095E+00 ( 5.666eV) - 0.2044623E+00 ( 5.564eV) - 0.1859846E+00 ( 5.061eV) - 0.1835261E+00 ( 4.994eV) - 0.1706429E+00 ( 4.643eV) - 0.1559992E+00 ( 4.245eV) - -0.5321372E-01 ( -1.448eV) - -0.8677919E-01 ( -2.361eV) - -0.1101928E+00 ( -2.999eV) - -0.1295207E+00 ( -3.524eV) - -0.1301327E+00 ( -3.541eV) - -0.1461277E+00 ( -3.976eV) - -0.1727610E+00 ( -4.701eV) - -0.2280060E+00 ( -6.204eV) - -0.2471482E+00 ( -6.725eV) - -0.2831092E+00 ( -7.704eV) - -0.3052048E+00 ( -8.305eV) - -0.3967685E+00 ( -10.797eV) + 0.7048133E+00 ( 19.179eV) + 0.6107823E+00 ( 16.620eV) + 0.5782667E+00 ( 15.736eV) + 0.5625158E+00 ( 15.307eV) + 0.5566201E+00 ( 15.147eV) + 0.5459990E+00 ( 14.858eV) + 0.5427355E+00 ( 14.769eV) + 0.5426215E+00 ( 14.766eV) + 0.5291673E+00 ( 14.399eV) + 0.5148507E+00 ( 14.010eV) + 0.5058891E+00 ( 13.766eV) + 0.4959438E+00 ( 13.495eV) + 0.4711929E+00 ( 12.822eV) + 0.4645344E+00 ( 12.641eV) + 0.4644741E+00 ( 12.639eV) + 0.4309427E+00 ( 11.727eV) + 0.4248152E+00 ( 11.560eV) + 0.4191425E+00 ( 11.406eV) + 0.4022411E+00 ( 10.946eV) + 0.3891853E+00 ( 10.590eV) + 0.3608887E+00 ( 9.820eV) + 0.3538513E+00 ( 9.629eV) + 0.3402758E+00 ( 9.259eV) + 0.3269380E+00 ( 8.897eV) + 0.3205710E+00 ( 8.723eV) + 0.3198946E+00 ( 8.705eV) + 0.3160153E+00 ( 8.599eV) + 0.2992547E+00 ( 8.143eV) + 0.2729469E+00 ( 7.427eV) + 0.2343942E+00 ( 6.378eV) + 0.2109065E+00 ( 5.739eV) + 0.2032921E+00 ( 5.532eV) + 0.1844721E+00 ( 5.020eV) + 0.1820922E+00 ( 4.955eV) + 0.1664918E+00 ( 4.531eV) + 0.1535349E+00 ( 4.178eV) + -0.5790370E-01 ( -1.576eV) + -0.9315593E-01 ( -2.535eV) + -0.1142900E+00 ( -3.110eV) + -0.1278718E+00 ( -3.480eV) + -0.1366188E+00 ( -3.718eV) + -0.1428962E+00 ( -3.888eV) + -0.1746175E+00 ( -4.752eV) + -0.2280049E+00 ( -6.204eV) + -0.2523202E+00 ( -6.866eV) + -0.2839554E+00 ( -7.727eV) + -0.3118293E+00 ( -8.485eV) + -0.3988873E+00 ( -10.854eV) - Total PSPW energy : -0.2085130632E+03 + Total PSPW energy : -0.2085153991E+03 === Spin Contamination === @@ -217178,116 +144306,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308607E+01 - main loop : 0.110452E+02 - epilogue : 0.363240E-01 - total : 0.141676E+02 - cputime/step: 0.151304E+00 ( 73 evalulations, 32 linesearches) + prologue : 0.306718E+01 + main loop : 0.188312E+02 + epilogue : 0.377421E-01 + total : 0.219361E+02 + cputime/step: 0.166648E+00 ( 113 evalulations, 50 linesearches) Time spent doing total step - FFTs : 0.905375E-01 0.124024E-02 - dot products : 0.195714E+01 0.268102E-01 - geodesic : 0.199127E+01 0.272776E-01 - ffm_dgemm : 0.395069E+00 0.541190E-02 - fmf_dgemm : 0.159722E+01 0.218798E-01 - m_diagonalize : 0.378454E-01 0.518430E-03 + FFTs : 0.139992E+00 0.123887E-02 + dot products : 0.426207E+01 0.377174E-01 + geodesic : 0.357601E+01 0.316461E-01 + ffm_dgemm : 0.605437E+00 0.535785E-02 + fmf_dgemm : 0.249914E+01 0.221163E-01 + m_diagonalize : 0.591214E-01 0.523198E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258780E+00 0.354494E-02 - local pseudopotentials : 0.542879E-03 0.743670E-05 - non-local pseudopotentials : 0.255012E+01 0.349332E-01 - hartree potentials : 0.994968E-02 0.136297E-03 - ion-ion interaction : 0.118223E+01 0.161949E-01 - structure factors : 0.858452E-01 0.117596E-02 - phase factors : 0.619888E-04 0.849162E-06 - masking and packing : 0.382330E+00 0.523740E-02 - queue fft : 0.347639E+01 0.476217E-01 - queue fft (serial) : 0.188983E+01 0.258880E-01 - queue fft (message passing): 0.132544E+01 0.181567E-01 + exchange correlation : 0.398613E+00 0.352755E-02 + local pseudopotentials : 0.557899E-03 0.493716E-05 + non-local pseudopotentials : 0.510049E+01 0.451371E-01 + hartree potentials : 0.180342E-01 0.159595E-03 + ion-ion interaction : 0.147944E+01 0.130924E-01 + structure factors : 0.133822E+00 0.118427E-02 + phase factors : 0.648499E-04 0.573893E-06 + masking and packing : 0.522191E+00 0.462116E-02 + queue fft : 0.540240E+01 0.478088E-01 + queue fft (serial) : 0.283533E+01 0.250914E-01 + queue fft (message passing): 0.208718E+01 0.184706E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:25:39 2011 <<< -warning: line search expected E= -208.514520 found E= -208.513063 Backtracking to alpha= 1.00 - - -------- - Step 172 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.91898215 5.54811654 3.01614256 - 2 Si 14.0000 4.33378215 6.43057784 6.57416377 - 3 Si 14.0000 1.93404742 9.99923385 3.39303207 - 4 Si 14.0000 3.31871688 1.97946053 6.19727426 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15391556 9.31496896 8.72597271 - 7 Mg 12.0000 4.09884875 2.66372542 0.86433363 - 8 O 8.0000 0.11002166 8.33455600 1.62209518 - 9 O 8.0000 5.14274264 3.64413838 7.96821115 - 10 O 8.0000 3.47855372 7.27083834 3.35682710 - 11 O 8.0000 1.77421058 4.70785604 6.23347923 - 12 O 8.0000 0.47509431 6.00046155 9.50807323 - 13 O 8.0000 4.77766999 5.97823283 0.08223311 - 14 O 8.0000 1.25285309 2.19730824 2.37878977 - 15 O 8.0000 3.99991121 9.78138614 7.21151656 - 16 O 8.0000 4.54818667 11.36806099 3.51839374 - 17 O 8.0000 0.70457764 0.61063339 6.07191259 - 18 O 8.0000 0.09062411 7.83060480 5.57635056 - 19 O 8.0000 5.16214019 4.14808958 4.01395577 - 20 H 1.0000 5.49045650 9.36677829 4.82313278 - 21 H 1.0000 -0.23769220 2.61191610 4.76717356 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - a= 6.725 b= 10.972 c= 9.744 - alpha= 84.713 beta= 98.597 gamma= 89.073 - omega= 707.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - + >>> JOB COMPLETED AT Thu Apr 7 09:09:08 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -217303,7 +144355,7 @@ warning: line search expected E= -208.514520 found E= -208.513063 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:09:08 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -217388,20 +144440,20 @@ warning: line search expected E= -208.514520 found E= -208.513063 Backtracki supercell: cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.713 beta= 98.597 gamma= 89.073 - omega= 707.5 + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.947 beta= 97.970 gamma= 88.931 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64308993 + madelung= 1.64167392 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -217416,85 +144468,85 @@ warning: line search expected E= -208.514520 found E= -208.513063 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:42 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:09:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085144664E+03 -0.42197E-05 0.78913E-03 - 20 -0.2085144738E+03 -0.54793E-07 0.20096E-06 - 30 -0.2085144739E+03 -0.17066E-08 0.52187E-08 - 40 -0.2085144739E+03 -0.66886E-09 0.87842E-10 + 10 -0.2085213073E+03 -0.17404E-04 0.30712E-02 + 20 -0.2085213389E+03 -0.23209E-06 0.74108E-06 + 30 -0.2085213395E+03 -0.96024E-08 0.12736E-07 + 40 -0.2085213395E+03 -0.65468E-09 0.69201E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:53 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:09:26 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085144739E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2438667477E+02 ( 0.50806E+00/electron) - hartree energy : 0.4597137677E+02 ( 0.95774E+00/electron) - exc-corr energy : -0.5249495062E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023090423E+03 ( -0.96338E+01/ion) + total energy : -0.2085213395E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413431647E+02 ( 0.50280E+00/electron) + hartree energy : 0.4604694461E+02 ( 0.95931E+00/electron) + exc-corr energy : -0.5250491921E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019908943E+03 ( -0.96186E+01/ion) - kinetic (planewave) : 0.1474125343E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438341990E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260193087E+01 ( -0.67921E-01/electron) - V_Coul (planewave) : 0.9194275354E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787422104E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8345685129E+00 + kinetic (planewave) : 0.1474727668E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442643280E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3280909362E+01 ( -0.68352E-01/electron) + V_Coul (planewave) : 0.9209388921E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788710220E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363473000E+00 orbital energies: - 0.7115373E+00 ( 19.362eV) - 0.6126580E+00 ( 16.671eV) - 0.5822720E+00 ( 15.845eV) - 0.5674995E+00 ( 15.443eV) - 0.5611777E+00 ( 15.271eV) - 0.5507213E+00 ( 14.986eV) - 0.5483285E+00 ( 14.921eV) - 0.5423177E+00 ( 14.757eV) - 0.5347587E+00 ( 14.552eV) - 0.5179330E+00 ( 14.094eV) - 0.5105076E+00 ( 13.892eV) - 0.4893053E+00 ( 13.315eV) - 0.4764572E+00 ( 12.965eV) - 0.4687712E+00 ( 12.756eV) - 0.4622792E+00 ( 12.579eV) - 0.4333268E+00 ( 11.792eV) - 0.4276673E+00 ( 11.638eV) - 0.4271292E+00 ( 11.623eV) - 0.4042508E+00 ( 11.000eV) - 0.3906354E+00 ( 10.630eV) - 0.3616587E+00 ( 9.841eV) - 0.3543356E+00 ( 9.642eV) - 0.3351899E+00 ( 9.121eV) - 0.3307863E+00 ( 9.001eV) - 0.3214156E+00 ( 8.746eV) - 0.3191477E+00 ( 8.685eV) - 0.3155681E+00 ( 8.587eV) - 0.3003635E+00 ( 8.173eV) - 0.2782460E+00 ( 7.572eV) - 0.2397932E+00 ( 6.525eV) - 0.2082310E+00 ( 5.666eV) - 0.2040649E+00 ( 5.553eV) - 0.1859809E+00 ( 5.061eV) - 0.1837686E+00 ( 5.001eV) - 0.1702311E+00 ( 4.632eV) - 0.1559145E+00 ( 4.243eV) - -0.5329341E-01 ( -1.450eV) - -0.8679675E-01 ( -2.362eV) - -0.1106221E+00 ( -3.010eV) - -0.1291861E+00 ( -3.515eV) - -0.1309020E+00 ( -3.562eV) - -0.1461000E+00 ( -3.976eV) - -0.1730619E+00 ( -4.709eV) - -0.2281245E+00 ( -6.208eV) - -0.2472636E+00 ( -6.728eV) - -0.2833966E+00 ( -7.712eV) - -0.3052183E+00 ( -8.305eV) - -0.3969267E+00 ( -10.801eV) + 0.7049457E+00 ( 19.183eV) + 0.6115558E+00 ( 16.641eV) + 0.5778853E+00 ( 15.725eV) + 0.5628622E+00 ( 15.316eV) + 0.5564767E+00 ( 15.143eV) + 0.5467986E+00 ( 14.879eV) + 0.5417032E+00 ( 14.741eV) + 0.5412924E+00 ( 14.729eV) + 0.5283723E+00 ( 14.378eV) + 0.5145385E+00 ( 14.001eV) + 0.5052294E+00 ( 13.748eV) + 0.4963351E+00 ( 13.506eV) + 0.4707712E+00 ( 12.810eV) + 0.4645124E+00 ( 12.640eV) + 0.4634395E+00 ( 12.611eV) + 0.4301826E+00 ( 11.706eV) + 0.4254162E+00 ( 11.576eV) + 0.4182407E+00 ( 11.381eV) + 0.4019510E+00 ( 10.938eV) + 0.3880472E+00 ( 10.559eV) + 0.3605159E+00 ( 9.810eV) + 0.3535167E+00 ( 9.620eV) + 0.3409488E+00 ( 9.278eV) + 0.3263098E+00 ( 8.879eV) + 0.3205113E+00 ( 8.722eV) + 0.3199218E+00 ( 8.706eV) + 0.3157026E+00 ( 8.591eV) + 0.2989211E+00 ( 8.134eV) + 0.2729924E+00 ( 7.429eV) + 0.2338161E+00 ( 6.363eV) + 0.2116935E+00 ( 5.761eV) + 0.2031504E+00 ( 5.528eV) + 0.1849840E+00 ( 5.034eV) + 0.1820496E+00 ( 4.954eV) + 0.1657296E+00 ( 4.510eV) + 0.1524366E+00 ( 4.148eV) + -0.5876933E-01 ( -1.599eV) + -0.9385061E-01 ( -2.554eV) + -0.1141823E+00 ( -3.107eV) + -0.1276945E+00 ( -3.475eV) + -0.1369264E+00 ( -3.726eV) + -0.1423133E+00 ( -3.873eV) + -0.1751478E+00 ( -4.766eV) + -0.2282525E+00 ( -6.211eV) + -0.2522918E+00 ( -6.865eV) + -0.2840680E+00 ( -7.730eV) + -0.3138618E+00 ( -8.541eV) + -0.3992396E+00 ( -10.864eV) - Total PSPW energy : -0.2085144739E+03 + Total PSPW energy : -0.2085213395E+03 === Spin Contamination === @@ -217524,129 +144576,46 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00134 -0.00483 0.00455 ) - 2 Si ( -0.00134 0.00483 -0.00455 ) - 3 Si ( 0.00150 -0.00666 0.00314 ) - 4 Si ( -0.00150 0.00666 -0.00314 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00506 -0.00069 -0.00030 ) - 7 Mg ( -0.00506 0.00069 0.00030 ) - 8 O ( -0.01286 0.00470 -0.00873 ) - 9 O ( 0.01286 -0.00470 0.00873 ) - 10 O ( -0.00233 -0.00230 -0.00020 ) - 11 O ( 0.00233 0.00230 0.00020 ) - 12 O ( -0.00191 0.01038 0.00316 ) - 13 O ( 0.00191 -0.01038 -0.00316 ) - 14 O ( 0.00517 0.01247 -0.00686 ) - 15 O ( -0.00517 -0.01247 0.00686 ) - 16 O ( -0.00053 -0.00510 -0.00065 ) - 17 O ( 0.00053 0.00510 0.00065 ) - 18 O ( 0.00755 -0.00267 -0.00039 ) - 19 O ( -0.00755 0.00267 0.00039 ) - 20 H ( 0.00209 0.00349 -0.00082 ) - 21 H ( -0.00209 -0.00349 0.00082 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415105E-01 - |F|/nion = 0.197669E-02 - max|Fatom|= 0.162342E-01 ( 0.835eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00785 0.00140 0.00105 ) - ( 0.00240 -0.00021 -0.00073 ) - ( 0.00198 -0.00084 0.00220 ) - =================================================== - |S| = 0.89673E-02 - pressure = 0.328E-02 au - = 0.964E+00 Mbar - = 0.964E+02 GPa - = 0.951E+06 atm - - - dE/da = 0.00788 - dE/db = -0.00021 - dE/dc = 0.00194 - dE/dalpha = 0.00933 - dE/dbeta = -0.01338 - dE/dgamma = -0.01398 - - output psi filename:/scratch/talc2/talc2.movecs == Timing == cputime in seconds - prologue : 0.307446E+01 - main loop : 0.162453E+02 - epilogue : 0.359020E-01 - total : 0.193557E+02 - cputime/step: 0.208273E+00 ( 78 evalulations, 33 linesearches) + prologue : 0.304875E+01 + main loop : 0.144728E+02 + epilogue : 0.367661E-01 + total : 0.175584E+02 + cputime/step: 0.162616E+00 ( 89 evalulations, 39 linesearches) Time spent doing total step - FFTs : 0.121794E+00 0.156146E-02 - dot products : 0.233174E+01 0.298942E-01 - geodesic : 0.217697E+01 0.279099E-01 - ffm_dgemm : 0.405638E+00 0.520049E-02 - fmf_dgemm : 0.161912E+01 0.207579E-01 - m_diagonalize : 0.388191E-01 0.497680E-03 + FFTs : 0.111456E+00 0.125231E-02 + dot products : 0.296894E+01 0.333589E-01 + geodesic : 0.263247E+01 0.295783E-01 + ffm_dgemm : 0.472233E+00 0.530598E-02 + fmf_dgemm : 0.204214E+01 0.229454E-01 + m_diagonalize : 0.465384E-01 0.522903E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276194E+00 0.354095E-02 - local pseudopotentials : 0.496221E-02 0.636180E-04 - non-local pseudopotentials : 0.294030E+01 0.376962E-01 - hartree potentials : 0.105863E-01 0.135721E-03 - ion-ion interaction : 0.212949E+01 0.273012E-01 - structure factors : 0.104103E+00 0.133465E-02 - phase factors : 0.619888E-04 0.794729E-06 - masking and packing : 0.418185E+00 0.536135E-02 - queue fft : 0.369126E+01 0.473239E-01 - queue fft (serial) : 0.199553E+01 0.255837E-01 - queue fft (message passing): 0.141880E+01 0.181897E-01 + exchange correlation : 0.314625E+00 0.353512E-02 + local pseudopotentials : 0.579119E-03 0.650695E-05 + non-local pseudopotentials : 0.384553E+01 0.432082E-01 + hartree potentials : 0.144417E-01 0.162267E-03 + ion-ion interaction : 0.118739E+01 0.133415E-01 + structure factors : 0.104502E+00 0.117418E-02 + phase factors : 0.689030E-04 0.774191E-06 + masking and packing : 0.408380E+00 0.458854E-02 + queue fft : 0.425101E+01 0.477641E-01 + queue fft (serial) : 0.224113E+01 0.251812E-01 + queue fft (message passing): 0.164006E+01 0.184276E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:25:58 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 172 -208.51447393 -8.6D-04 0.13677 0.04627 0.00091 0.00316 9310.6 - ok - + >>> JOB COMPLETED AT Thu Apr 7 09:09:26 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -217662,7 +144631,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:09:26 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -217692,7 +144661,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969661562370 47.99999999999998 3.0338437630206272E-004 + 47.99995952444444 47.99999999999999 4.0475555557861753E-005 number of processors used: 1 processor grid : 1 x 1 @@ -217749,300 +144718,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.692 0.100 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.482 0.900 9.588 > - reciprocal: b1=< 0.939 0.000 0.145 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.693 b= 10.972 c= 9.744 - alpha= 84.698 beta= 98.670 gamma= 89.142 - omega= 704.1 + lattice: a1=< 6.718 0.124 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.671 9.626 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.041 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.966 c= 9.745 + alpha= 86.049 beta= 97.957 gamma= 88.939 + omega= 709.2 - density cutoff= 21.000 fft= 16x 24x 24( 1612 waves 1612 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1612 waves 1612 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64048725 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084849621E+03 -0.20208E-04 0.33382E-02 - 20 -0.2084849983E+03 -0.31632E-06 0.11681E-05 - 30 -0.2084849991E+03 -0.17535E-07 0.40085E-07 - 40 -0.2084849991E+03 -0.11186E-08 0.11728E-08 - 50 -0.2084849991E+03 -0.84604E-09 0.51539E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084849991E+03 ( -0.99279E+01/ion) - total orbital energy: 0.2467222375E+02 ( 0.51400E+00/electron) - hartree energy : 0.4595297588E+02 ( 0.95735E+00/electron) - exc-corr energy : -0.5253375235E+02 ( -0.10945E+01/electron) - ion-ion energy : -0.2025949277E+03 ( -0.96474E+01/ion) - - kinetic (planewave) : 0.1475565324E+03 ( 0.30741E+01/electron) - V_local (planewave) : -0.1436103800E+03 ( -0.29919E+01/electron) - V_nl (planewave) : -0.3255447404E+01 ( -0.67822E-01/electron) - V_Coul (planewave) : 0.9190595176E+02 ( 0.19147E+01/electron) - V_xc. (planewave) : -0.6792443301E+02 ( -0.14151E+01/electron) - Virial Coefficient : -0.8327947713E+00 - - orbital energies: - 0.7160671E+00 ( 19.485eV) - 0.6169705E+00 ( 16.789eV) - 0.5868024E+00 ( 15.968eV) - 0.5716206E+00 ( 15.555eV) - 0.5646425E+00 ( 15.365eV) - 0.5545393E+00 ( 15.090eV) - 0.5524091E+00 ( 15.032eV) - 0.5448091E+00 ( 14.825eV) - 0.5388255E+00 ( 14.662eV) - 0.5219108E+00 ( 14.202eV) - 0.5144170E+00 ( 13.998eV) - 0.4916186E+00 ( 13.378eV) - 0.4809200E+00 ( 13.087eV) - 0.4722860E+00 ( 12.852eV) - 0.4644701E+00 ( 12.639eV) - 0.4357952E+00 ( 11.859eV) - 0.4308314E+00 ( 11.724eV) - 0.4298602E+00 ( 11.697eV) - 0.4078867E+00 ( 11.099eV) - 0.3931577E+00 ( 10.698eV) - 0.3647854E+00 ( 9.926eV) - 0.3577505E+00 ( 9.735eV) - 0.3381843E+00 ( 9.203eV) - 0.3337965E+00 ( 9.083eV) - 0.3246388E+00 ( 8.834eV) - 0.3215854E+00 ( 8.751eV) - 0.3177843E+00 ( 8.647eV) - 0.3028830E+00 ( 8.242eV) - 0.2815619E+00 ( 7.662eV) - 0.2427728E+00 ( 6.606eV) - 0.2096308E+00 ( 5.704eV) - 0.2065609E+00 ( 5.621eV) - 0.1887187E+00 ( 5.135eV) - 0.1856326E+00 ( 5.051eV) - 0.1726489E+00 ( 4.698eV) - 0.1573859E+00 ( 4.283eV) - -0.4833600E-01 ( -1.315eV) - -0.8293808E-01 ( -2.257eV) - -0.1074322E+00 ( -2.923eV) - -0.1253554E+00 ( -3.411eV) - -0.1267487E+00 ( -3.449eV) - -0.1440028E+00 ( -3.919eV) - -0.1709189E+00 ( -4.651eV) - -0.2265590E+00 ( -6.165eV) - -0.2457596E+00 ( -6.688eV) - -0.2819661E+00 ( -7.673eV) - -0.3040823E+00 ( -8.275eV) - -0.3959495E+00 ( -10.774eV) - - Total PSPW energy : -0.2084849991E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308295E+01 - main loop : 0.142130E+02 - epilogue : 0.354049E-01 - total : 0.173314E+02 - cputime/step: 0.148052E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117889E+00 0.122801E-02 - dot products : 0.263546E+01 0.274527E-01 - geodesic : 0.252521E+01 0.263042E-01 - ffm_dgemm : 0.498691E+00 0.519470E-02 - fmf_dgemm : 0.195515E+01 0.203661E-01 - m_diagonalize : 0.478947E-01 0.498903E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339281E+00 0.353418E-02 - local pseudopotentials : 0.645876E-03 0.672787E-05 - non-local pseudopotentials : 0.326832E+01 0.340450E-01 - hartree potentials : 0.128279E-01 0.133624E-03 - ion-ion interaction : 0.147722E+01 0.153877E-01 - structure factors : 0.108967E+00 0.113508E-02 - phase factors : 0.581741E-04 0.605981E-06 - masking and packing : 0.479765E+00 0.499755E-02 - queue fft : 0.446921E+01 0.465543E-01 - queue fft (serial) : 0.244536E+01 0.254725E-01 - queue fft (message passing): 0.168162E+01 0.175169E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:15 2011 <<< - Line search: - step= 1.00 grad=-7.2D-04 hess= 3.0D-02 energy= -208.484999 mode=bracket - new step= 0.01 predicted energy= -208.514478 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.598 gamma= 89.074 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64305906 + madelung= 1.64152707 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -218057,14711 +144746,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:09:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085144411E+03 -0.22433E-04 0.32807E-02 - 20 -0.2085144815E+03 -0.34383E-06 0.13133E-05 - 30 -0.2085144824E+03 -0.18429E-07 0.45190E-07 - 40 -0.2085144825E+03 -0.11993E-08 0.13225E-08 - 50 -0.2085144825E+03 -0.89247E-09 0.50119E-11 + 10 -0.2085242353E+03 -0.80288E-05 0.13667E-02 + 20 -0.2085242498E+03 -0.10427E-06 0.33136E-06 + 30 -0.2085242500E+03 -0.40326E-08 0.56427E-08 + 40 -0.2085242501E+03 -0.85397E-09 0.22979E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:09:41 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085144825E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2438998226E+02 ( 0.50812E+00/electron) - hartree energy : 0.4597142397E+02 ( 0.95774E+00/electron) - exc-corr energy : -0.5249548163E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023124700E+03 ( -0.96339E+01/ion) + total energy : -0.2085242501E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2411752002E+02 ( 0.50245E+00/electron) + hartree energy : 0.4607947580E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250794991E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019454983E+03 ( -0.96165E+01/ion) - kinetic (planewave) : 0.1474152189E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438324325E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260741247E+01 ( -0.67932E-01/electron) - V_Coul (planewave) : 0.9194284794E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787491081E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345490890E+00 + kinetic (planewave) : 0.1474946334E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443540035E+03 ( -0.30074E+01/electron) + V_nl (planewave) : -0.3290907488E+01 ( -0.68561E-01/electron) + V_Coul (planewave) : 0.9215895159E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6789115395E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364854404E+00 orbital energies: - 0.7115930E+00 ( 19.364eV) - 0.6127024E+00 ( 16.673eV) - 0.5823208E+00 ( 15.846eV) - 0.5675435E+00 ( 15.444eV) - 0.5612144E+00 ( 15.272eV) - 0.5507623E+00 ( 14.987eV) - 0.5483732E+00 ( 14.922eV) - 0.5423478E+00 ( 14.758eV) - 0.5348040E+00 ( 14.553eV) - 0.5179793E+00 ( 14.095eV) - 0.5105528E+00 ( 13.893eV) - 0.4893300E+00 ( 13.315eV) - 0.4765087E+00 ( 12.967eV) - 0.4688120E+00 ( 12.757eV) - 0.4623059E+00 ( 12.580eV) - 0.4333510E+00 ( 11.792eV) - 0.4276910E+00 ( 11.638eV) - 0.4271696E+00 ( 11.624eV) - 0.4042898E+00 ( 11.001eV) - 0.3906630E+00 ( 10.631eV) - 0.3616930E+00 ( 9.842eV) - 0.3543732E+00 ( 9.643eV) - 0.3352222E+00 ( 9.122eV) - 0.3308237E+00 ( 9.002eV) - 0.3214526E+00 ( 8.747eV) - 0.3191773E+00 ( 8.685eV) - 0.3155945E+00 ( 8.588eV) - 0.3003920E+00 ( 8.174eV) - 0.2782829E+00 ( 7.573eV) - 0.2398283E+00 ( 6.526eV) - 0.2082474E+00 ( 5.667eV) - 0.2040932E+00 ( 5.554eV) - 0.1860123E+00 ( 5.062eV) - 0.1837881E+00 ( 5.001eV) - 0.1702584E+00 ( 4.633eV) - 0.1559347E+00 ( 4.243eV) - -0.5323038E-01 ( -1.448eV) - -0.8674980E-01 ( -2.361eV) - -0.1105809E+00 ( -3.009eV) - -0.1291387E+00 ( -3.514eV) - -0.1308502E+00 ( -3.561eV) - -0.1460727E+00 ( -3.975eV) - -0.1730334E+00 ( -4.709eV) - -0.2281041E+00 ( -6.207eV) - -0.2472438E+00 ( -6.728eV) - -0.2833785E+00 ( -7.711eV) - -0.3052016E+00 ( -8.305eV) - -0.3969133E+00 ( -10.801eV) - - Total PSPW energy : -0.2085144825E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307708E+01 - main loop : 0.142149E+02 - epilogue : 0.355151E-01 - total : 0.173275E+02 - cputime/step: 0.151222E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114156E+00 0.121442E-02 - dot products : 0.264565E+01 0.281452E-01 - geodesic : 0.273132E+01 0.290566E-01 - ffm_dgemm : 0.499211E+00 0.531075E-02 - fmf_dgemm : 0.198421E+01 0.211086E-01 - m_diagonalize : 0.476885E-01 0.507324E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332739E+00 0.353978E-02 - local pseudopotentials : 0.590086E-03 0.627751E-05 - non-local pseudopotentials : 0.326199E+01 0.347020E-01 - hartree potentials : 0.130868E-01 0.139221E-03 - ion-ion interaction : 0.147810E+01 0.157245E-01 - structure factors : 0.109342E+00 0.116321E-02 - phase factors : 0.610352E-04 0.649310E-06 - masking and packing : 0.466229E+00 0.495988E-02 - queue fft : 0.439493E+01 0.467546E-01 - queue fft (serial) : 0.238743E+01 0.253982E-01 - queue fft (message passing): 0.167181E+01 0.177852E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:33 2011 <<< - - -------- - Step 173 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.91885838 5.54808802 3.01613450 - 2 Si 14.0000 4.33339167 6.43053503 6.57414819 - 3 Si 14.0000 1.93387934 9.99910219 3.39311375 - 4 Si 14.0000 3.31837072 1.97952086 6.19716894 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15367068 9.31496792 8.72599596 - 7 Mg 12.0000 4.09857938 2.66365513 0.86428673 - 8 O 8.0000 0.11000135 8.33457583 1.62210643 - 9 O 8.0000 5.14224871 3.64404723 7.96817626 - 10 O 8.0000 3.47843527 7.27076806 3.35673785 - 11 O 8.0000 1.77381478 4.70785500 6.23354484 - 12 O 8.0000 0.47483208 6.00046357 9.50804742 - 13 O 8.0000 4.77741798 5.97815949 0.08223527 - 14 O 8.0000 1.25276476 2.19737951 2.37884331 - 15 O 8.0000 3.99948529 9.78124354 7.21143938 - 16 O 8.0000 4.54781911 11.36800393 3.51832427 - 17 O 8.0000 0.70443094 0.61061913 6.07195842 - 18 O 8.0000 0.09058706 7.83059690 5.57631769 - 19 O 8.0000 5.16166299 4.14802616 4.01396500 - 20 H 1.0000 5.49006129 9.36678497 4.82311443 - 21 H 1.0000 -0.23781124 2.61183808 4.76716826 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - a= 6.725 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.598 gamma= 89.074 - omega= 707.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:33 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.598 gamma= 89.074 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64305906 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085144825E+03 -0.52945E-09 0.46688E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085144825E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2438998288E+02 ( 0.50812E+00/electron) - hartree energy : 0.4597142462E+02 ( 0.95774E+00/electron) - exc-corr energy : -0.5249548169E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023124700E+03 ( -0.96339E+01/ion) - - kinetic (planewave) : 0.1474152190E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438324333E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260741113E+01 ( -0.67932E-01/electron) - V_Coul (planewave) : 0.9194284923E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787491090E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345490849E+00 - - orbital energies: - 0.7115930E+00 ( 19.364eV) - 0.6127025E+00 ( 16.673eV) - 0.5823208E+00 ( 15.846eV) - 0.5675435E+00 ( 15.444eV) - 0.5612144E+00 ( 15.272eV) - 0.5507623E+00 ( 14.987eV) - 0.5483732E+00 ( 14.922eV) - 0.5423478E+00 ( 14.758eV) - 0.5348040E+00 ( 14.553eV) - 0.5179793E+00 ( 14.095eV) - 0.5105528E+00 ( 13.893eV) - 0.4893300E+00 ( 13.315eV) - 0.4765087E+00 ( 12.967eV) - 0.4688120E+00 ( 12.757eV) - 0.4623058E+00 ( 12.580eV) - 0.4333510E+00 ( 11.792eV) - 0.4276911E+00 ( 11.638eV) - 0.4271696E+00 ( 11.624eV) - 0.4042898E+00 ( 11.001eV) - 0.3906631E+00 ( 10.631eV) - 0.3616930E+00 ( 9.842eV) - 0.3543732E+00 ( 9.643eV) - 0.3352222E+00 ( 9.122eV) - 0.3308237E+00 ( 9.002eV) - 0.3214526E+00 ( 8.747eV) - 0.3191773E+00 ( 8.685eV) - 0.3155945E+00 ( 8.588eV) - 0.3003920E+00 ( 8.174eV) - 0.2782830E+00 ( 7.573eV) - 0.2398283E+00 ( 6.526eV) - 0.2082474E+00 ( 5.667eV) - 0.2040932E+00 ( 5.554eV) - 0.1860123E+00 ( 5.062eV) - 0.1837881E+00 ( 5.001eV) - 0.1702584E+00 ( 4.633eV) - 0.1559347E+00 ( 4.243eV) - -0.5323037E-01 ( -1.448eV) - -0.8674979E-01 ( -2.361eV) - -0.1105809E+00 ( -3.009eV) - -0.1291387E+00 ( -3.514eV) - -0.1308502E+00 ( -3.561eV) - -0.1460727E+00 ( -3.975eV) - -0.1730334E+00 ( -4.709eV) - -0.2281041E+00 ( -6.207eV) - -0.2472438E+00 ( -6.728eV) - -0.2833785E+00 ( -7.711eV) - -0.3052016E+00 ( -8.305eV) - -0.3969133E+00 ( -10.801eV) - - Total PSPW energy : -0.2085144825E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00133 -0.00483 0.00454 ) - 2 Si ( -0.00133 0.00483 -0.00454 ) - 3 Si ( 0.00147 -0.00666 0.00315 ) - 4 Si ( -0.00147 0.00666 -0.00315 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00504 -0.00069 -0.00029 ) - 7 Mg ( -0.00504 0.00069 0.00029 ) - 8 O ( -0.01288 0.00470 -0.00877 ) - 9 O ( 0.01288 -0.00470 0.00877 ) - 10 O ( -0.00232 -0.00231 -0.00019 ) - 11 O ( 0.00232 0.00231 0.00019 ) - 12 O ( -0.00193 0.01039 0.00318 ) - 13 O ( 0.00193 -0.01039 -0.00318 ) - 14 O ( 0.00513 0.01246 -0.00686 ) - 15 O ( -0.00513 -0.01246 0.00686 ) - 16 O ( -0.00048 -0.00508 -0.00065 ) - 17 O ( 0.00048 0.00508 0.00065 ) - 18 O ( 0.00755 -0.00262 -0.00042 ) - 19 O ( -0.00755 0.00262 0.00042 ) - 20 H ( 0.00209 0.00348 -0.00081 ) - 21 H ( -0.00209 -0.00348 0.00081 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415157E-01 - |F|/nion = 0.197694E-02 - max|Fatom|= 0.162746E-01 ( 0.837eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00748 0.00138 0.00103 ) - ( 0.00235 -0.00027 -0.00074 ) - ( 0.00194 -0.00085 0.00215 ) - =================================================== - |S| = 0.86123E-02 - pressure = 0.312E-02 au - = 0.918E+00 Mbar - = 0.918E+02 GPa - = 0.906E+06 atm - - - dE/da = 0.00752 - dE/db = -0.00027 - dE/dc = 0.00189 - dE/dalpha = 0.00938 - dE/dbeta = -0.01313 - dE/dgamma = -0.01371 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221006E+00 - main loop : 0.568700E+01 - epilogue : 0.357850E-01 - total : 0.594379E+01 - cputime/step: 0.113740E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.343904E-01 0.687809E-02 - dot products : 0.375307E+00 0.750615E-01 - geodesic : 0.951359E-01 0.190272E-01 - ffm_dgemm : 0.136840E-01 0.273681E-02 - fmf_dgemm : 0.447717E-01 0.895433E-02 - m_diagonalize : 0.233817E-02 0.467634E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176787E-01 0.353575E-02 - local pseudopotentials : 0.472808E-02 0.945616E-03 - non-local pseudopotentials : 0.571434E+00 0.114287E+00 - hartree potentials : 0.699520E-03 0.139904E-03 - ion-ion interaction : 0.124104E+01 0.248208E+00 - structure factors : 0.318506E-01 0.637012E-02 - phase factors : 0.629425E-04 0.125885E-04 - masking and packing : 0.479136E-01 0.958271E-02 - queue fft : 0.226516E+00 0.453032E-01 - queue fft (serial) : 0.125082E+00 0.250165E-01 - queue fft (message passing): 0.833402E-01 0.166680E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:39 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 173 -208.51448249 -8.6D-06 0.13669 0.04626 0.00005 0.00038 9351.3 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992456105755 47.99999999999999 7.5438942445771318E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.716 0.100 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.483 0.901 9.588 > - reciprocal: b1=< 0.936 0.000 0.145 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.717 b= 10.973 c= 9.744 - alpha= 84.695 beta= 98.675 gamma= 89.146 - omega= 706.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64241062 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085097835E+03 -0.74481E-04 0.14771E-01 - 20 -0.2085099147E+03 -0.11285E-05 0.34245E-05 - 30 -0.2085099175E+03 -0.45969E-07 0.12592E-06 - 40 -0.2085099176E+03 -0.14047E-08 0.54490E-08 - 50 -0.2085099176E+03 -0.91845E-09 0.45696E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085099176E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2450756404E+02 ( 0.51057E+00/electron) - hartree energy : 0.4601452325E+02 ( 0.95864E+00/electron) - exc-corr energy : -0.5249724801E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023830700E+03 ( -0.96373E+01/ion) - - kinetic (planewave) : 0.1474176175E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438118494E+03 ( -0.29961E+01/electron) - V_nl (planewave) : -0.3249890889E+01 ( -0.67706E-01/electron) - V_Coul (planewave) : 0.9202904649E+02 ( 0.19173E+01/electron) - V_xc. (planewave) : -0.6787735963E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8337541709E+00 - - orbital energies: - 0.7135930E+00 ( 19.418eV) - 0.6143313E+00 ( 16.717eV) - 0.5839824E+00 ( 15.891eV) - 0.5692072E+00 ( 15.489eV) - 0.5623351E+00 ( 15.302eV) - 0.5525267E+00 ( 15.035eV) - 0.5506912E+00 ( 14.985eV) - 0.5431093E+00 ( 14.779eV) - 0.5361777E+00 ( 14.590eV) - 0.5194142E+00 ( 14.134eV) - 0.5129229E+00 ( 13.957eV) - 0.4891993E+00 ( 13.312eV) - 0.4816039E+00 ( 13.105eV) - 0.4709009E+00 ( 12.814eV) - 0.4618402E+00 ( 12.567eV) - 0.4338692E+00 ( 11.806eV) - 0.4287610E+00 ( 11.667eV) - 0.4269635E+00 ( 11.618eV) - 0.4065316E+00 ( 11.062eV) - 0.3913817E+00 ( 10.650eV) - 0.3619970E+00 ( 9.851eV) - 0.3553245E+00 ( 9.669eV) - 0.3362370E+00 ( 9.150eV) - 0.3323374E+00 ( 9.043eV) - 0.3222193E+00 ( 8.768eV) - 0.3198026E+00 ( 8.702eV) - 0.3163421E+00 ( 8.608eV) - 0.3013510E+00 ( 8.200eV) - 0.2797485E+00 ( 7.612eV) - 0.2420426E+00 ( 6.586eV) - 0.2079793E+00 ( 5.659eV) - 0.2054105E+00 ( 5.590eV) - 0.1870647E+00 ( 5.090eV) - 0.1835910E+00 ( 4.996eV) - 0.1719106E+00 ( 4.678eV) - 0.1566603E+00 ( 4.263eV) - -0.5114795E-01 ( -1.392eV) - -0.8484954E-01 ( -2.309eV) - -0.1091955E+00 ( -2.971eV) - -0.1279100E+00 ( -3.481eV) - -0.1287858E+00 ( -3.504eV) - -0.1453880E+00 ( -3.956eV) - -0.1720816E+00 ( -4.683eV) - -0.2276991E+00 ( -6.196eV) - -0.2457665E+00 ( -6.688eV) - -0.2826752E+00 ( -7.692eV) - -0.3037792E+00 ( -8.266eV) - -0.3963002E+00 ( -10.784eV) - - Total PSPW energy : -0.2085099176E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309104E+01 - main loop : 0.141920E+02 - epilogue : 0.386071E-01 - total : 0.173217E+02 - cputime/step: 0.149390E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117873E+00 0.124077E-02 - dot products : 0.256400E+01 0.269895E-01 - geodesic : 0.259189E+01 0.272830E-01 - ffm_dgemm : 0.499831E+00 0.526138E-02 - fmf_dgemm : 0.199904E+01 0.210426E-01 - m_diagonalize : 0.477278E-01 0.502398E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336406E+00 0.354112E-02 - local pseudopotentials : 0.747919E-03 0.787283E-05 - non-local pseudopotentials : 0.323808E+01 0.340851E-01 - hartree potentials : 0.136433E-01 0.143613E-03 - ion-ion interaction : 0.147865E+01 0.155647E-01 - structure factors : 0.108569E+00 0.114283E-02 - phase factors : 0.488758E-04 0.514482E-06 - masking and packing : 0.488219E+00 0.513915E-02 - queue fft : 0.451911E+01 0.475696E-01 - queue fft (serial) : 0.243844E+01 0.256678E-01 - queue fft (message passing): 0.173928E+01 0.183082E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:56 2011 <<< - Line search: - step= 1.00 grad=-1.1D-03 hess= 5.7D-03 energy= -208.509918 mode=bracket - new step= 0.10 predicted energy= -208.514538 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.606 gamma= 89.081 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64299516 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085130164E+03 -0.64343E-04 0.11985E-01 - 20 -0.2085131319E+03 -0.96763E-06 0.29579E-05 - 30 -0.2085131343E+03 -0.39722E-07 0.10792E-06 - 40 -0.2085131344E+03 -0.12474E-08 0.46604E-08 - 50 -0.2085131344E+03 -0.80740E-09 0.39567E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131344E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2440158235E+02 ( 0.50837E+00/electron) - hartree energy : 0.4597419104E+02 ( 0.95780E+00/electron) - exc-corr energy : -0.5249537075E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023199297E+03 ( -0.96343E+01/ion) - - kinetic (planewave) : 0.1474114295E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438266670E+03 ( -0.29964E+01/electron) - V_nl (planewave) : -0.3256787581E+01 ( -0.67850E-01/electron) - V_Coul (planewave) : 0.9194838208E+02 ( 0.19156E+01/electron) - V_xc. (planewave) : -0.6787477471E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344661440E+00 - - orbital energies: - 0.7117903E+00 ( 19.369eV) - 0.6128430E+00 ( 16.676eV) - 0.5824773E+00 ( 15.850eV) - 0.5676836E+00 ( 15.448eV) - 0.5612973E+00 ( 15.274eV) - 0.5509190E+00 ( 14.991eV) - 0.5485865E+00 ( 14.928eV) - 0.5424614E+00 ( 14.761eV) - 0.5350019E+00 ( 14.558eV) - 0.5181172E+00 ( 14.099eV) - 0.5107654E+00 ( 13.899eV) - 0.4893093E+00 ( 13.315eV) - 0.4770606E+00 ( 12.982eV) - 0.4690065E+00 ( 12.762eV) - 0.4622514E+00 ( 12.579eV) - 0.4333893E+00 ( 11.793eV) - 0.4276070E+00 ( 11.636eV) - 0.4273128E+00 ( 11.628eV) - 0.4044709E+00 ( 11.006eV) - 0.3907533E+00 ( 10.633eV) - 0.3617148E+00 ( 9.843eV) - 0.3544774E+00 ( 9.646eV) - 0.3353812E+00 ( 9.126eV) - 0.3309431E+00 ( 9.005eV) - 0.3215620E+00 ( 8.750eV) - 0.3192244E+00 ( 8.687eV) - 0.3156671E+00 ( 8.590eV) - 0.3005232E+00 ( 8.178eV) - 0.2784313E+00 ( 7.577eV) - 0.2400512E+00 ( 6.532eV) - 0.2082909E+00 ( 5.668eV) - 0.2042248E+00 ( 5.557eV) - 0.1861337E+00 ( 5.065eV) - 0.1837545E+00 ( 5.000eV) - 0.1704181E+00 ( 4.637eV) - 0.1560264E+00 ( 4.246eV) - -0.5302024E-01 ( -1.443eV) - -0.8658961E-01 ( -2.356eV) - -0.1104525E+00 ( -3.006eV) - -0.1291309E+00 ( -3.514eV) - -0.1305673E+00 ( -3.553eV) - -0.1460335E+00 ( -3.974eV) - -0.1729379E+00 ( -4.706eV) - -0.2280708E+00 ( -6.206eV) - -0.2471113E+00 ( -6.724eV) - -0.2833058E+00 ( -7.709eV) - -0.3050662E+00 ( -8.301eV) - -0.3968507E+00 ( -10.799eV) - - Total PSPW energy : -0.2085131344E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307295E+01 - main loop : 0.144640E+02 - epilogue : 0.359559E-01 - total : 0.175729E+02 - cputime/step: 0.152253E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116089E+00 0.122199E-02 - dot products : 0.265870E+01 0.279863E-01 - geodesic : 0.274592E+01 0.289044E-01 - ffm_dgemm : 0.496644E+00 0.522784E-02 - fmf_dgemm : 0.204821E+01 0.215601E-01 - m_diagonalize : 0.476251E-01 0.501316E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336456E+00 0.354164E-02 - local pseudopotentials : 0.574112E-03 0.604328E-05 - non-local pseudopotentials : 0.339047E+01 0.356892E-01 - hartree potentials : 0.127997E-01 0.134734E-03 - ion-ion interaction : 0.147794E+01 0.155573E-01 - structure factors : 0.110509E+00 0.116325E-02 - phase factors : 0.717640E-04 0.755410E-06 - masking and packing : 0.483912E+00 0.509382E-02 - queue fft : 0.449087E+01 0.472723E-01 - queue fft (serial) : 0.244903E+01 0.257792E-01 - queue fft (message passing): 0.169969E+01 0.178915E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.600 gamma= 89.075 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64304308 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085145090E+03 -0.53258E-06 0.81981E-04 - 20 -0.2085145099E+03 -0.83170E-08 0.25097E-07 - 30 -0.2085145099E+03 -0.90600E-09 0.65041E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085145099E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2439292166E+02 ( 0.50819E+00/electron) - hartree energy : 0.4597253786E+02 ( 0.95776E+00/electron) - exc-corr energy : -0.5249554098E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023143450E+03 ( -0.96340E+01/ion) - - kinetic (planewave) : 0.1474155589E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438320736E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260647043E+01 ( -0.67930E-01/electron) - V_Coul (planewave) : 0.9194507572E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787499228E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345295310E+00 - - orbital energies: - 0.7116390E+00 ( 19.365eV) - 0.6127439E+00 ( 16.674eV) - 0.5823619E+00 ( 15.847eV) - 0.5675878E+00 ( 15.445eV) - 0.5612408E+00 ( 15.272eV) - 0.5508060E+00 ( 14.988eV) - 0.5484271E+00 ( 14.924eV) - 0.5423630E+00 ( 14.759eV) - 0.5348382E+00 ( 14.554eV) - 0.5180178E+00 ( 14.096eV) - 0.5106119E+00 ( 13.895eV) - 0.4893269E+00 ( 13.315eV) - 0.4766319E+00 ( 12.970eV) - 0.4688651E+00 ( 12.759eV) - 0.4622955E+00 ( 12.580eV) - 0.4333632E+00 ( 11.793eV) - 0.4276724E+00 ( 11.638eV) - 0.4272101E+00 ( 11.625eV) - 0.4043400E+00 ( 11.003eV) - 0.3906800E+00 ( 10.631eV) - 0.3617004E+00 ( 9.842eV) - 0.3543946E+00 ( 9.644eV) - 0.3352379E+00 ( 9.122eV) - 0.3308623E+00 ( 9.003eV) - 0.3214782E+00 ( 8.748eV) - 0.3191940E+00 ( 8.686eV) - 0.3156168E+00 ( 8.588eV) - 0.3004156E+00 ( 8.175eV) - 0.2783183E+00 ( 7.573eV) - 0.2398817E+00 ( 6.528eV) - 0.2082387E+00 ( 5.667eV) - 0.2041271E+00 ( 5.555eV) - 0.1860385E+00 ( 5.062eV) - 0.1837845E+00 ( 5.001eV) - 0.1702986E+00 ( 4.634eV) - 0.1559560E+00 ( 4.244eV) - -0.5317450E-01 ( -1.447eV) - -0.8669984E-01 ( -2.359eV) - -0.1105464E+00 ( -3.008eV) - -0.1291289E+00 ( -3.514eV) - -0.1307767E+00 ( -3.559eV) - -0.1460547E+00 ( -3.974eV) - -0.1730070E+00 ( -4.708eV) - -0.2280913E+00 ( -6.207eV) - -0.2472062E+00 ( -6.727eV) - -0.2833586E+00 ( -7.711eV) - -0.3051648E+00 ( -8.304eV) - -0.3968959E+00 ( -10.800eV) - - Total PSPW energy : -0.2085145099E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308955E+01 - main loop : 0.906428E+01 - epilogue : 0.383570E-01 - total : 0.121922E+02 - cputime/step: 0.151071E+00 ( 60 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.731950E-01 0.121992E-02 - dot products : 0.169068E+01 0.281779E-01 - geodesic : 0.172794E+01 0.287990E-01 - ffm_dgemm : 0.329310E+00 0.548850E-02 - fmf_dgemm : 0.129557E+01 0.215929E-01 - m_diagonalize : 0.316920E-01 0.528200E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212353E+00 0.353922E-02 - local pseudopotentials : 0.647068E-03 0.107845E-04 - non-local pseudopotentials : 0.210165E+01 0.350275E-01 - hartree potentials : 0.845766E-02 0.140961E-03 - ion-ion interaction : 0.887819E+00 0.147970E-01 - structure factors : 0.681663E-01 0.113610E-02 - phase factors : 0.560284E-04 0.933806E-06 - masking and packing : 0.300190E+00 0.500317E-02 - queue fft : 0.279368E+01 0.465613E-01 - queue fft (serial) : 0.152169E+01 0.253615E-01 - queue fft (message passing): 0.105811E+01 0.176352E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:26 2011 <<< -warning: line search wanted E= -208.514538 found E= -208.513134 Backtracked to alpha= 0.02 - - -------- - Step 174 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.91871181 5.54797866 3.01611442 - 2 Si 14.0000 4.33305179 6.43051988 6.57411584 - 3 Si 14.0000 1.93378124 9.99854041 3.39352871 - 4 Si 14.0000 3.31798236 1.97995812 6.19670155 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15342623 9.31500976 8.72616158 - 7 Mg 12.0000 4.09833737 2.66348877 0.86406868 - 8 O 8.0000 0.11004162 8.33466230 1.62216232 - 9 O 8.0000 5.14172198 3.64383623 7.96806794 - 10 O 8.0000 3.47894536 7.27057725 3.35633344 - 11 O 8.0000 1.77281824 4.70792129 6.23389682 - 12 O 8.0000 0.47438677 6.00048581 9.50798409 - 13 O 8.0000 4.77737683 5.97801272 0.08224617 - 14 O 8.0000 1.25281379 2.19777359 2.37911411 - 15 O 8.0000 3.99894981 9.78072494 7.21111615 - 16 O 8.0000 4.54742391 11.36790894 3.51801280 - 17 O 8.0000 0.70433969 0.61058960 6.07221746 - 18 O 8.0000 0.09083585 7.83056939 5.57620106 - 19 O 8.0000 5.16092775 4.14792914 4.01402920 - 20 H 1.0000 5.48985628 9.36703216 4.82305508 - 21 H 1.0000 -0.23809267 2.61146637 4.76717518 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - a= 6.724 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.600 gamma= 89.075 - omega= 707.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:26 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.600 gamma= 89.075 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64304308 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085145099E+03 -0.38892E-09 0.43794E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085145099E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2439292218E+02 ( 0.50819E+00/electron) - hartree energy : 0.4597253843E+02 ( 0.95776E+00/electron) - exc-corr energy : -0.5249554113E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023143450E+03 ( -0.96340E+01/ion) - - kinetic (planewave) : 0.1474155604E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438320746E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260648022E+01 ( -0.67930E-01/electron) - V_Coul (planewave) : 0.9194507686E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787499249E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345295292E+00 - - orbital energies: - 0.7116390E+00 ( 19.365eV) - 0.6127439E+00 ( 16.674eV) - 0.5823619E+00 ( 15.847eV) - 0.5675878E+00 ( 15.445eV) - 0.5612408E+00 ( 15.272eV) - 0.5508060E+00 ( 14.988eV) - 0.5484271E+00 ( 14.924eV) - 0.5423630E+00 ( 14.759eV) - 0.5348382E+00 ( 14.554eV) - 0.5180178E+00 ( 14.096eV) - 0.5106119E+00 ( 13.895eV) - 0.4893269E+00 ( 13.315eV) - 0.4766319E+00 ( 12.970eV) - 0.4688651E+00 ( 12.759eV) - 0.4622955E+00 ( 12.580eV) - 0.4333632E+00 ( 11.793eV) - 0.4276724E+00 ( 11.638eV) - 0.4272102E+00 ( 11.625eV) - 0.4043400E+00 ( 11.003eV) - 0.3906800E+00 ( 10.631eV) - 0.3617004E+00 ( 9.842eV) - 0.3543946E+00 ( 9.644eV) - 0.3352379E+00 ( 9.122eV) - 0.3308623E+00 ( 9.003eV) - 0.3214782E+00 ( 8.748eV) - 0.3191940E+00 ( 8.686eV) - 0.3156168E+00 ( 8.588eV) - 0.3004156E+00 ( 8.175eV) - 0.2783183E+00 ( 7.573eV) - 0.2398817E+00 ( 6.528eV) - 0.2082387E+00 ( 5.667eV) - 0.2041271E+00 ( 5.555eV) - 0.1860385E+00 ( 5.062eV) - 0.1837845E+00 ( 5.001eV) - 0.1702986E+00 ( 4.634eV) - 0.1559560E+00 ( 4.244eV) - -0.5317451E-01 ( -1.447eV) - -0.8669983E-01 ( -2.359eV) - -0.1105464E+00 ( -3.008eV) - -0.1291289E+00 ( -3.514eV) - -0.1307767E+00 ( -3.559eV) - -0.1460547E+00 ( -3.974eV) - -0.1730070E+00 ( -4.708eV) - -0.2280913E+00 ( -6.207eV) - -0.2472062E+00 ( -6.727eV) - -0.2833586E+00 ( -7.711eV) - -0.3051648E+00 ( -8.304eV) - -0.3968959E+00 ( -10.800eV) - - Total PSPW energy : -0.2085145099E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00136 -0.00484 0.00456 ) - 2 Si ( -0.00136 0.00484 -0.00456 ) - 3 Si ( 0.00147 -0.00661 0.00319 ) - 4 Si ( -0.00147 0.00661 -0.00319 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00503 -0.00069 -0.00027 ) - 7 Mg ( -0.00503 0.00069 0.00027 ) - 8 O ( -0.01292 0.00468 -0.00891 ) - 9 O ( 0.01292 -0.00468 0.00891 ) - 10 O ( -0.00248 -0.00241 -0.00016 ) - 11 O ( 0.00248 0.00241 0.00016 ) - 12 O ( -0.00195 0.01044 0.00324 ) - 13 O ( 0.00195 -0.01044 -0.00324 ) - 14 O ( 0.00503 0.01243 -0.00691 ) - 15 O ( -0.00503 -0.01243 0.00691 ) - 16 O ( -0.00041 -0.00512 -0.00064 ) - 17 O ( 0.00041 0.00512 0.00064 ) - 18 O ( 0.00743 -0.00243 -0.00047 ) - 19 O ( -0.00743 0.00243 0.00047 ) - 20 H ( 0.00208 0.00345 -0.00080 ) - 21 H ( -0.00208 -0.00345 0.00080 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415657E-01 - |F|/nion = 0.197932E-02 - max|Fatom|= 0.163729E-01 ( 0.842eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00744 0.00139 0.00104 ) - ( 0.00236 -0.00035 -0.00078 ) - ( 0.00195 -0.00088 0.00215 ) - =================================================== - |S| = 0.85939E-02 - pressure = 0.308E-02 au - = 0.906E+00 Mbar - = 0.906E+02 GPa - = 0.895E+06 atm - - - dE/da = 0.00748 - dE/db = -0.00035 - dE/dc = 0.00189 - dE/dalpha = 0.00972 - dE/dbeta = -0.01319 - dE/dgamma = -0.01378 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223860E+00 - main loop : 0.555526E+01 - epilogue : 0.387988E-01 - total : 0.581792E+01 - cputime/step: 0.138881E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.354228E-01 0.885570E-02 - dot products : 0.313103E+00 0.782757E-01 - geodesic : 0.442731E-01 0.110683E-01 - ffm_dgemm : 0.146148E-01 0.365371E-02 - fmf_dgemm : 0.418339E-01 0.104585E-01 - m_diagonalize : 0.248098E-02 0.620246E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141799E-01 0.354499E-02 - local pseudopotentials : 0.462532E-02 0.115633E-02 - non-local pseudopotentials : 0.495993E+00 0.123998E+00 - hartree potentials : 0.552893E-03 0.138223E-03 - ion-ion interaction : 0.124213E+01 0.310533E+00 - structure factors : 0.312176E-01 0.780439E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.505974E-01 0.126494E-01 - queue fft : 0.193511E+00 0.483776E-01 - queue fft (serial) : 0.102816E+00 0.257040E-01 - queue fft (message passing): 0.764170E-01 0.191042E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:31 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 174 -208.51450992 -2.7D-05 0.13633 0.04631 0.00004 0.00020 9404.2 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992459518055 48.00000000000000 7.5404819448010585E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.715 0.099 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.484 0.901 9.588 > - reciprocal: b1=< 0.936 0.000 0.145 > - b2=< -0.008 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.716 b= 10.973 c= 9.744 - alpha= 84.693 beta= 98.682 gamma= 89.153 - omega= 706.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64233238 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085100759E+03 -0.99329E-04 0.18488E-01 - 20 -0.2085102517E+03 -0.15634E-05 0.44591E-05 - 30 -0.2085102555E+03 -0.63013E-07 0.14744E-06 - 40 -0.2085102557E+03 -0.19309E-08 0.66124E-08 - 50 -0.2085102557E+03 -0.83790E-09 0.17875E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102557E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452171159E+02 ( 0.51087E+00/electron) - hartree energy : 0.4606364498E+02 ( 0.95966E+00/electron) - exc-corr energy : -0.5249681927E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023485183E+03 ( -0.96356E+01/ion) - - kinetic (planewave) : 0.1474169553E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438949086E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3250609791E+01 ( -0.67721E-01/electron) - V_Coul (planewave) : 0.9212728996E+02 ( 0.19193E+01/electron) - V_xc. (planewave) : -0.6787701521E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336574545E+00 - - orbital energies: - 0.7137945E+00 ( 19.423eV) - 0.6145016E+00 ( 16.722eV) - 0.5846220E+00 ( 15.909eV) - 0.5696151E+00 ( 15.500eV) - 0.5627178E+00 ( 15.312eV) - 0.5529093E+00 ( 15.046eV) - 0.5509700E+00 ( 14.993eV) - 0.5428973E+00 ( 14.773eV) - 0.5364212E+00 ( 14.597eV) - 0.5196494E+00 ( 14.140eV) - 0.5131851E+00 ( 13.965eV) - 0.4892461E+00 ( 13.313eV) - 0.4816531E+00 ( 13.107eV) - 0.4713051E+00 ( 12.825eV) - 0.4621371E+00 ( 12.575eV) - 0.4341006E+00 ( 11.813eV) - 0.4290980E+00 ( 11.676eV) - 0.4265147E+00 ( 11.606eV) - 0.4068454E+00 ( 11.071eV) - 0.3910869E+00 ( 10.642eV) - 0.3621424E+00 ( 9.854eV) - 0.3557980E+00 ( 9.682eV) - 0.3363363E+00 ( 9.152eV) - 0.3323336E+00 ( 9.043eV) - 0.3222404E+00 ( 8.769eV) - 0.3201296E+00 ( 8.711eV) - 0.3162431E+00 ( 8.605eV) - 0.3014847E+00 ( 8.204eV) - 0.2798332E+00 ( 7.615eV) - 0.2423470E+00 ( 6.595eV) - 0.2079063E+00 ( 5.657eV) - 0.2053372E+00 ( 5.588eV) - 0.1873704E+00 ( 5.099eV) - 0.1835746E+00 ( 4.995eV) - 0.1718454E+00 ( 4.676eV) - 0.1566983E+00 ( 4.264eV) - -0.5072424E-01 ( -1.380eV) - -0.8478564E-01 ( -2.307eV) - -0.1090538E+00 ( -2.968eV) - -0.1278578E+00 ( -3.479eV) - -0.1286656E+00 ( -3.501eV) - -0.1452540E+00 ( -3.953eV) - -0.1715864E+00 ( -4.669eV) - -0.2278276E+00 ( -6.200eV) - -0.2454205E+00 ( -6.678eV) - -0.2829822E+00 ( -7.700eV) - -0.3034819E+00 ( -8.258eV) - -0.3963952E+00 ( -10.787eV) - - Total PSPW energy : -0.2085102557E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309825E+01 - main loop : 0.144542E+02 - epilogue : 0.390470E-01 - total : 0.175915E+02 - cputime/step: 0.150564E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.116324E+00 0.121171E-02 - dot products : 0.271279E+01 0.282582E-01 - geodesic : 0.263621E+01 0.274606E-01 - ffm_dgemm : 0.499119E+00 0.519915E-02 - fmf_dgemm : 0.200859E+01 0.209228E-01 - m_diagonalize : 0.482264E-01 0.502358E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339386E+00 0.353527E-02 - local pseudopotentials : 0.571012E-03 0.594805E-05 - non-local pseudopotentials : 0.347899E+01 0.362395E-01 - hartree potentials : 0.138457E-01 0.144226E-03 - ion-ion interaction : 0.147795E+01 0.153954E-01 - structure factors : 0.112982E+00 0.117689E-02 - phase factors : 0.560284E-04 0.583629E-06 - masking and packing : 0.460079E+00 0.479249E-02 - queue fft : 0.446134E+01 0.464723E-01 - queue fft (serial) : 0.243897E+01 0.254059E-01 - queue fft (message passing): 0.166986E+01 0.173944E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:49 2011 <<< - Line search: - step= 1.00 grad=-1.5D-03 hess= 5.8D-03 energy= -208.510256 mode=bracket - new step= 0.13 predicted energy= -208.514610 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.611 gamma= 89.086 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64294954 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085130990E+03 -0.79329E-04 0.13920E-01 - 20 -0.2085132424E+03 -0.12480E-05 0.35813E-05 - 30 -0.2085132455E+03 -0.51082E-07 0.11928E-06 - 40 -0.2085132457E+03 -0.16165E-08 0.53222E-08 - 50 -0.2085132457E+03 -0.92106E-09 0.52758E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085132457E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2440992191E+02 ( 0.50854E+00/electron) - hartree energy : 0.4598285440E+02 ( 0.95798E+00/electron) - exc-corr energy : -0.5249542578E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023197710E+03 ( -0.96343E+01/ion) - - kinetic (planewave) : 0.1474120711E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438361433E+03 ( -0.29966E+01/electron) - V_nl (planewave) : -0.3256831127E+01 ( -0.67851E-01/electron) - V_Coul (planewave) : 0.9196570879E+02 ( 0.19160E+01/electron) - V_xc. (planewave) : -0.6787488359E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344102913E+00 - - orbital energies: - 0.7119245E+00 ( 19.373eV) - 0.6129575E+00 ( 16.680eV) - 0.5826538E+00 ( 15.855eV) - 0.5678370E+00 ( 15.452eV) - 0.5614023E+00 ( 15.277eV) - 0.5510706E+00 ( 14.996eV) - 0.5487443E+00 ( 14.932eV) - 0.5424630E+00 ( 14.761eV) - 0.5351098E+00 ( 14.561eV) - 0.5182308E+00 ( 14.102eV) - 0.5109294E+00 ( 13.903eV) - 0.4893112E+00 ( 13.315eV) - 0.4773360E+00 ( 12.989eV) - 0.4691762E+00 ( 12.767eV) - 0.4622640E+00 ( 12.579eV) - 0.4334463E+00 ( 11.795eV) - 0.4275081E+00 ( 11.633eV) - 0.4274486E+00 ( 11.632eV) - 0.4046225E+00 ( 11.010eV) - 0.3907545E+00 ( 10.633eV) - 0.3617469E+00 ( 9.844eV) - 0.3545862E+00 ( 9.649eV) - 0.3354201E+00 ( 9.127eV) - 0.3310273E+00 ( 9.008eV) - 0.3216265E+00 ( 8.752eV) - 0.3193042E+00 ( 8.689eV) - 0.3157046E+00 ( 8.591eV) - 0.3005937E+00 ( 8.180eV) - 0.2785206E+00 ( 7.579eV) - 0.2402079E+00 ( 6.536eV) - 0.2082572E+00 ( 5.667eV) - 0.2042898E+00 ( 5.559eV) - 0.1862293E+00 ( 5.068eV) - 0.1837464E+00 ( 5.000eV) - 0.1704977E+00 ( 4.640eV) - 0.1560801E+00 ( 4.247eV) - -0.5284063E-01 ( -1.438eV) - -0.8646716E-01 ( -2.353eV) - -0.1103585E+00 ( -3.003eV) - -0.1290937E+00 ( -3.513eV) - -0.1303971E+00 ( -3.548eV) - -0.1459767E+00 ( -3.972eV) - -0.1728165E+00 ( -4.703eV) - -0.2280590E+00 ( -6.206eV) - -0.2469846E+00 ( -6.721eV) - -0.2833030E+00 ( -7.709eV) - -0.3049460E+00 ( -8.298eV) - -0.3968251E+00 ( -10.798eV) - - Total PSPW energy : -0.2085132457E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309042E+01 - main loop : 0.147525E+02 - epilogue : 0.362980E-01 - total : 0.178792E+02 - cputime/step: 0.152087E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116680E+00 0.120289E-02 - dot products : 0.276693E+01 0.285251E-01 - geodesic : 0.280418E+01 0.289090E-01 - ffm_dgemm : 0.492919E+00 0.508164E-02 - fmf_dgemm : 0.205169E+01 0.211515E-01 - m_diagonalize : 0.472736E-01 0.487357E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343385E+00 0.354005E-02 - local pseudopotentials : 0.614882E-03 0.633898E-05 - non-local pseudopotentials : 0.353981E+01 0.364929E-01 - hartree potentials : 0.134542E-01 0.138703E-03 - ion-ion interaction : 0.147841E+01 0.152413E-01 - structure factors : 0.113818E+00 0.117339E-02 - phase factors : 0.579357E-04 0.597275E-06 - masking and packing : 0.482500E+00 0.497423E-02 - queue fft : 0.454074E+01 0.468118E-01 - queue fft (serial) : 0.248510E+01 0.256196E-01 - queue fft (message passing): 0.170415E+01 0.175685E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.603 gamma= 89.078 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301970 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131021E+03 -0.96466E-06 0.18064E-03 - 20 -0.2085131038E+03 -0.14990E-07 0.42195E-07 - 30 -0.2085131038E+03 -0.60926E-09 0.14952E-08 - 40 -0.2085131038E+03 -0.43660E-09 0.38328E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131038E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2439715458E+02 ( 0.50827E+00/electron) - hartree energy : 0.4597389749E+02 ( 0.95779E+00/electron) - exc-corr energy : -0.5249524756E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023157277E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474107226E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438298913E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3256857330E+01 ( -0.67851E-01/electron) - V_Coul (planewave) : 0.9194779498E+02 ( 0.19156E+01/electron) - V_xc. (planewave) : -0.6787461435E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344953871E+00 - - orbital energies: - 0.7117135E+00 ( 19.367eV) - 0.6127793E+00 ( 16.675eV) - 0.5824290E+00 ( 15.849eV) - 0.5676228E+00 ( 15.446eV) - 0.5612641E+00 ( 15.273eV) - 0.5508588E+00 ( 14.990eV) - 0.5485062E+00 ( 14.926eV) - 0.5424277E+00 ( 14.760eV) - 0.5349543E+00 ( 14.557eV) - 0.5180598E+00 ( 14.097eV) - 0.5106744E+00 ( 13.896eV) - 0.4893183E+00 ( 13.315eV) - 0.4768539E+00 ( 12.976eV) - 0.4689304E+00 ( 12.760eV) - 0.4622789E+00 ( 12.579eV) - 0.4333780E+00 ( 11.793eV) - 0.4276259E+00 ( 11.636eV) - 0.4272566E+00 ( 11.626eV) - 0.4043962E+00 ( 11.004eV) - 0.3907168E+00 ( 10.632eV) - 0.3617073E+00 ( 9.843eV) - 0.3544584E+00 ( 9.645eV) - 0.3353538E+00 ( 9.126eV) - 0.3308791E+00 ( 9.004eV) - 0.3215241E+00 ( 8.749eV) - 0.3192080E+00 ( 8.686eV) - 0.3156285E+00 ( 8.589eV) - 0.3004890E+00 ( 8.177eV) - 0.2783741E+00 ( 7.575eV) - 0.2399710E+00 ( 6.530eV) - 0.2083019E+00 ( 5.668eV) - 0.2041670E+00 ( 5.556eV) - 0.1861003E+00 ( 5.064eV) - 0.1837621E+00 ( 5.000eV) - 0.1703492E+00 ( 4.635eV) - 0.1559939E+00 ( 4.245eV) - -0.5309927E-01 ( -1.445eV) - -0.8666959E-01 ( -2.358eV) - -0.1105057E+00 ( -3.007eV) - -0.1291425E+00 ( -3.514eV) - -0.1306889E+00 ( -3.556eV) - -0.1460587E+00 ( -3.974eV) - -0.1729648E+00 ( -4.707eV) - -0.2280944E+00 ( -6.207eV) - -0.2471631E+00 ( -6.726eV) - -0.2833478E+00 ( -7.710eV) - -0.3051188E+00 ( -8.303eV) - -0.3968819E+00 ( -10.800eV) - - Total PSPW energy : -0.2085131038E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310641E+01 - main loop : 0.108377E+02 - epilogue : 0.359170E-01 - total : 0.139801E+02 - cputime/step: 0.150524E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.905149E-01 0.125715E-02 - dot products : 0.187182E+01 0.259975E-01 - geodesic : 0.194229E+01 0.269762E-01 - ffm_dgemm : 0.389967E+00 0.541621E-02 - fmf_dgemm : 0.156307E+01 0.217092E-01 - m_diagonalize : 0.371020E-01 0.515305E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255215E+00 0.354466E-02 - local pseudopotentials : 0.593901E-03 0.824862E-05 - non-local pseudopotentials : 0.242355E+01 0.336604E-01 - hartree potentials : 0.943446E-02 0.131034E-03 - ion-ion interaction : 0.118233E+01 0.164213E-01 - structure factors : 0.832129E-01 0.115573E-02 - phase factors : 0.610352E-04 0.847711E-06 - masking and packing : 0.395895E+00 0.549854E-02 - queue fft : 0.349079E+01 0.484832E-01 - queue fft (serial) : 0.188752E+01 0.262156E-01 - queue fft (message passing): 0.134800E+01 0.187222E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:21 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.713 beta= 98.597 gamma= 89.073 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64306646 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085144582E+03 -0.56310E-06 0.81275E-04 - 20 -0.2085144592E+03 -0.89538E-08 0.25981E-07 - 30 -0.2085144592E+03 -0.65390E-09 0.72992E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085144592E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2438865130E+02 ( 0.50810E+00/electron) - hartree energy : 0.4596958773E+02 ( 0.95770E+00/electron) - exc-corr energy : -0.5249548575E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023129449E+03 ( -0.96339E+01/ion) - - kinetic (planewave) : 0.1474151335E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438300931E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260656632E+01 ( -0.67930E-01/electron) - V_Coul (planewave) : 0.9193917547E+02 ( 0.19154E+01/electron) - V_xc. (planewave) : -0.6787490791E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345580218E+00 - - orbital energies: - 0.7115692E+00 ( 19.363eV) - 0.6126844E+00 ( 16.672eV) - 0.5822870E+00 ( 15.845eV) - 0.5675162E+00 ( 15.443eV) - 0.5611954E+00 ( 15.271eV) - 0.5507350E+00 ( 14.986eV) - 0.5483472E+00 ( 14.921eV) - 0.5423521E+00 ( 14.758eV) - 0.5347854E+00 ( 14.552eV) - 0.5179608E+00 ( 14.095eV) - 0.5105270E+00 ( 13.892eV) - 0.4893289E+00 ( 13.315eV) - 0.4764711E+00 ( 12.966eV) - 0.4687829E+00 ( 12.756eV) - 0.4623006E+00 ( 12.580eV) - 0.4333402E+00 ( 11.792eV) - 0.4277113E+00 ( 11.639eV) - 0.4271454E+00 ( 11.623eV) - 0.4042646E+00 ( 11.001eV) - 0.3906673E+00 ( 10.631eV) - 0.3616873E+00 ( 9.842eV) - 0.3543517E+00 ( 9.642eV) - 0.3352179E+00 ( 9.122eV) - 0.3308124E+00 ( 9.002eV) - 0.3214423E+00 ( 8.747eV) - 0.3191614E+00 ( 8.685eV) - 0.3155905E+00 ( 8.588eV) - 0.3003804E+00 ( 8.174eV) - 0.2782698E+00 ( 7.572eV) - 0.2398029E+00 ( 6.525eV) - 0.2082544E+00 ( 5.667eV) - 0.2040860E+00 ( 5.554eV) - 0.1859955E+00 ( 5.061eV) - 0.1837893E+00 ( 5.001eV) - 0.1702490E+00 ( 4.633eV) - 0.1559262E+00 ( 4.243eV) - -0.5326128E-01 ( -1.449eV) - -0.8676804E-01 ( -2.361eV) - -0.1105951E+00 ( -3.009eV) - -0.1291453E+00 ( -3.514eV) - -0.1308739E+00 ( -3.561eV) - -0.1460823E+00 ( -3.975eV) - -0.1730569E+00 ( -4.709eV) - -0.2281036E+00 ( -6.207eV) - -0.2472657E+00 ( -6.728eV) - -0.2833739E+00 ( -7.711eV) - -0.3052225E+00 ( -8.306eV) - -0.3969151E+00 ( -10.801eV) - - Total PSPW energy : -0.2085144592E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307428E+01 - main loop : 0.953276E+01 - epilogue : 0.359221E-01 - total : 0.126430E+02 - cputime/step: 0.148949E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.785828E-01 0.122786E-02 - dot products : 0.176042E+01 0.275066E-01 - geodesic : 0.182758E+01 0.285560E-01 - ffm_dgemm : 0.342575E+00 0.535274E-02 - fmf_dgemm : 0.135946E+01 0.212416E-01 - m_diagonalize : 0.326669E-01 0.510421E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226555E+00 0.353992E-02 - local pseudopotentials : 0.591993E-03 0.924990E-05 - non-local pseudopotentials : 0.216824E+01 0.338788E-01 - hartree potentials : 0.884247E-02 0.138164E-03 - ion-ion interaction : 0.886797E+00 0.138562E-01 - structure factors : 0.690265E-01 0.107854E-02 - phase factors : 0.641346E-04 0.100210E-05 - masking and packing : 0.329692E+00 0.515144E-02 - queue fft : 0.301796E+01 0.471556E-01 - queue fft (serial) : 0.163589E+01 0.255607E-01 - queue fft (message passing): 0.115388E+01 0.180294E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996461593131 48.00000000000000 3.5384068688415482E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.603 gamma= 89.078 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301970 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131104E+03 -0.39815E-06 0.66269E-04 - 20 -0.2085131112E+03 -0.69160E-08 0.19115E-07 - 30 -0.2085131112E+03 -0.90905E-09 0.39033E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131112E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2439650470E+02 ( 0.50826E+00/electron) - hartree energy : 0.4597228546E+02 ( 0.95776E+00/electron) - exc-corr energy : -0.5249534078E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023167183E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474111919E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438276172E+03 ( -0.29964E+01/electron) - V_nl (planewave) : -0.3256912332E+01 ( -0.67852E-01/electron) - V_Coul (planewave) : 0.9194457092E+02 ( 0.19155E+01/electron) - V_xc. (planewave) : -0.6787472863E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345003227E+00 - - orbital energies: - 0.7117303E+00 ( 19.367eV) - 0.6127638E+00 ( 16.674eV) - 0.5824228E+00 ( 15.849eV) - 0.5676052E+00 ( 15.445eV) - 0.5612672E+00 ( 15.273eV) - 0.5508538E+00 ( 14.990eV) - 0.5485048E+00 ( 14.926eV) - 0.5424037E+00 ( 14.760eV) - 0.5349578E+00 ( 14.557eV) - 0.5180419E+00 ( 14.097eV) - 0.5106557E+00 ( 13.896eV) - 0.4893274E+00 ( 13.315eV) - 0.4767909E+00 ( 12.974eV) - 0.4689226E+00 ( 12.760eV) - 0.4622753E+00 ( 12.579eV) - 0.4333809E+00 ( 11.793eV) - 0.4276243E+00 ( 11.636eV) - 0.4272339E+00 ( 11.626eV) - 0.4043792E+00 ( 11.004eV) - 0.3907174E+00 ( 10.632eV) - 0.3617128E+00 ( 9.843eV) - 0.3544610E+00 ( 9.645eV) - 0.3353418E+00 ( 9.125eV) - 0.3308602E+00 ( 9.003eV) - 0.3215336E+00 ( 8.749eV) - 0.3192154E+00 ( 8.686eV) - 0.3156195E+00 ( 8.589eV) - 0.3004910E+00 ( 8.177eV) - 0.2783660E+00 ( 7.575eV) - 0.2399576E+00 ( 6.530eV) - 0.2082997E+00 ( 5.668eV) - 0.2041589E+00 ( 5.555eV) - 0.1860882E+00 ( 5.064eV) - 0.1837733E+00 ( 5.001eV) - 0.1703392E+00 ( 4.635eV) - 0.1559984E+00 ( 4.245eV) - -0.5309405E-01 ( -1.445eV) - -0.8668900E-01 ( -2.359eV) - -0.1105199E+00 ( -3.007eV) - -0.1291385E+00 ( -3.514eV) - -0.1307156E+00 ( -3.557eV) - -0.1460716E+00 ( -3.975eV) - -0.1729615E+00 ( -4.707eV) - -0.2280989E+00 ( -6.207eV) - -0.2471775E+00 ( -6.726eV) - -0.2833534E+00 ( -7.710eV) - -0.3051167E+00 ( -8.303eV) - -0.3968864E+00 ( -10.800eV) - - Total PSPW energy : -0.2085131112E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308218E+01 - main loop : 0.884898E+01 - epilogue : 0.390580E-01 - total : 0.119702E+02 - cputime/step: 0.149983E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.725617E-01 0.122986E-02 - dot products : 0.157015E+01 0.266127E-01 - geodesic : 0.158932E+01 0.269376E-01 - ffm_dgemm : 0.317948E+00 0.538895E-02 - fmf_dgemm : 0.129370E+01 0.219271E-01 - m_diagonalize : 0.307579E-01 0.521320E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.209100E+00 0.354408E-02 - local pseudopotentials : 0.581026E-03 0.984790E-05 - non-local pseudopotentials : 0.205731E+01 0.348697E-01 - hartree potentials : 0.808048E-02 0.136957E-03 - ion-ion interaction : 0.887665E+00 0.150452E-01 - structure factors : 0.672059E-01 0.113908E-02 - phase factors : 0.619888E-04 0.105066E-05 - masking and packing : 0.307699E+00 0.521523E-02 - queue fft : 0.280500E+01 0.475424E-01 - queue fft (serial) : 0.152737E+01 0.258876E-01 - queue fft (message passing): 0.106535E+01 0.180568E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:46 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.603 gamma= 89.078 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301970 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131250E+03 -0.24086E-07 0.76745E-05 - 20 -0.2085131251E+03 -0.84152E-09 0.93638E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131251E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2439526852E+02 ( 0.50823E+00/electron) - hartree energy : 0.4596912885E+02 ( 0.95769E+00/electron) - exc-corr energy : -0.5249552314E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023186930E+03 ( -0.96342E+01/ion) - - kinetic (planewave) : 0.1474120067E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438232278E+03 ( -0.29963E+01/electron) - V_nl (planewave) : -0.3256816650E+01 ( -0.67850E-01/electron) - V_Coul (planewave) : 0.9193825769E+02 ( 0.19154E+01/electron) - V_xc. (planewave) : -0.6787495144E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345096233E+00 - - orbital energies: - 0.7117567E+00 ( 19.368eV) - 0.6127328E+00 ( 16.673eV) - 0.5824110E+00 ( 15.848eV) - 0.5675699E+00 ( 15.444eV) - 0.5612737E+00 ( 15.273eV) - 0.5508433E+00 ( 14.989eV) - 0.5485031E+00 ( 14.926eV) - 0.5423556E+00 ( 14.758eV) - 0.5349663E+00 ( 14.557eV) - 0.5180064E+00 ( 14.096eV) - 0.5106193E+00 ( 13.895eV) - 0.4893465E+00 ( 13.316eV) - 0.4766656E+00 ( 12.971eV) - 0.4689077E+00 ( 12.760eV) - 0.4622686E+00 ( 12.579eV) - 0.4333879E+00 ( 11.793eV) - 0.4276216E+00 ( 11.636eV) - 0.4271890E+00 ( 11.624eV) - 0.4043450E+00 ( 11.003eV) - 0.3907203E+00 ( 10.632eV) - 0.3617250E+00 ( 9.843eV) - 0.3544676E+00 ( 9.646eV) - 0.3353186E+00 ( 9.125eV) - 0.3308233E+00 ( 9.002eV) - 0.3215542E+00 ( 8.750eV) - 0.3192306E+00 ( 8.687eV) - 0.3156024E+00 ( 8.588eV) - 0.3004958E+00 ( 8.177eV) - 0.2783494E+00 ( 7.574eV) - 0.2399311E+00 ( 6.529eV) - 0.2082961E+00 ( 5.668eV) - 0.2041448E+00 ( 5.555eV) - 0.1860653E+00 ( 5.063eV) - 0.1837959E+00 ( 5.001eV) - 0.1703211E+00 ( 4.635eV) - 0.1560095E+00 ( 4.245eV) - -0.5308121E-01 ( -1.444eV) - -0.8672736E-01 ( -2.360eV) - -0.1105473E+00 ( -3.008eV) - -0.1291300E+00 ( -3.514eV) - -0.1307682E+00 ( -3.558eV) - -0.1460975E+00 ( -3.976eV) - -0.1729531E+00 ( -4.706eV) - -0.2281069E+00 ( -6.207eV) - -0.2472060E+00 ( -6.727eV) - -0.2833632E+00 ( -7.711eV) - -0.3051116E+00 ( -8.303eV) - -0.3968941E+00 ( -10.800eV) - - Total PSPW energy : -0.2085131251E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223420E+00 - main loop : 0.616623E+01 - epilogue : 0.355320E-01 - total : 0.642519E+01 - cputime/step: 0.150396E+00 ( 41 evalulations, 18 linesearches) - - -Time spent doing total step - FFTs : 0.533941E-01 0.130229E-02 - dot products : 0.105929E+01 0.258365E-01 - geodesic : 0.118956E+01 0.290136E-01 - ffm_dgemm : 0.229685E+00 0.560207E-02 - fmf_dgemm : 0.908901E+00 0.221683E-01 - m_diagonalize : 0.216153E-01 0.527202E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.145669E+00 0.355291E-02 - local pseudopotentials : 0.607014E-03 0.148052E-04 - non-local pseudopotentials : 0.128543E+01 0.313519E-01 - hartree potentials : 0.526476E-02 0.128409E-03 - ion-ion interaction : 0.591449E+00 0.144256E-01 - structure factors : 0.429945E-01 0.104865E-02 - phase factors : 0.638962E-04 0.155844E-05 - masking and packing : 0.241206E+00 0.588307E-02 - queue fft : 0.203126E+01 0.495429E-01 - queue fft (serial) : 0.109262E+01 0.266493E-01 - queue fft (message passing): 0.795820E+00 0.194103E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:52 2011 <<< -warning: line search wanted E= -208.514610 found E= -208.513246 Giving up search, set alpha= 0.02 - - -------- - Step 175 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.91863505 5.54781659 3.01611624 - 2 Si 14.0000 4.33278080 6.43060332 6.57407632 - 3 Si 14.0000 1.93369009 9.99804943 3.39387804 - 4 Si 14.0000 3.31772576 1.98037048 6.19631452 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15332522 9.31506684 8.72630765 - 7 Mg 12.0000 4.09809063 2.66335307 0.86388491 - 8 O 8.0000 0.11004019 8.33464482 1.62220071 - 9 O 8.0000 5.14137566 3.64377510 7.96799185 - 10 O 8.0000 3.47929811 7.27039728 3.35604185 - 11 O 8.0000 1.77211774 4.70802264 6.23415071 - 12 O 8.0000 0.47406353 6.00052332 9.50795330 - 13 O 8.0000 4.77735232 5.97789659 0.08223926 - 14 O 8.0000 1.25284735 2.19808741 2.37933577 - 15 O 8.0000 3.99856850 9.78033251 7.21085679 - 16 O 8.0000 4.54713615 11.36778655 3.51775340 - 17 O 8.0000 0.70427970 0.61063336 6.07243916 - 18 O 8.0000 0.09104542 7.83060402 5.57612684 - 19 O 8.0000 5.16037043 4.14781590 4.01406572 - 20 H 1.0000 5.48978582 9.36721914 4.82300400 - 21 H 1.0000 -0.23836997 2.61120077 4.76718856 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - a= 6.724 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.601 gamma= 89.077 - omega= 707.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.712 beta= 98.601 gamma= 89.077 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64303139 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085145347E+03 -0.66893E-07 0.11115E-04 - 20 -0.2085145349E+03 -0.16170E-08 0.36688E-08 - 30 -0.2085145349E+03 -0.91227E-09 0.19134E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085145349E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2439504700E+02 ( 0.50823E+00/electron) - hartree energy : 0.4597400912E+02 ( 0.95779E+00/electron) - exc-corr energy : -0.5249556854E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023150385E+03 ( -0.96340E+01/ion) - - kinetic (planewave) : 0.1474157796E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438330588E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3260657698E+01 ( -0.67930E-01/electron) - V_Coul (planewave) : 0.9194801824E+02 ( 0.19156E+01/electron) - V_xc. (planewave) : -0.6787503432E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345153614E+00 - - orbital energies: - 0.7116744E+00 ( 19.366eV) - 0.6127734E+00 ( 16.675eV) - 0.5823995E+00 ( 15.848eV) - 0.5676235E+00 ( 15.446eV) - 0.5612635E+00 ( 15.273eV) - 0.5508415E+00 ( 14.989eV) - 0.5484670E+00 ( 14.925eV) - 0.5423683E+00 ( 14.759eV) - 0.5348645E+00 ( 14.555eV) - 0.5180463E+00 ( 14.097eV) - 0.5106544E+00 ( 13.896eV) - 0.4893256E+00 ( 13.315eV) - 0.4767120E+00 ( 12.972eV) - 0.4689061E+00 ( 12.760eV) - 0.4622927E+00 ( 12.580eV) - 0.4333745E+00 ( 11.793eV) - 0.4276528E+00 ( 11.637eV) - 0.4272425E+00 ( 11.626eV) - 0.4043777E+00 ( 11.004eV) - 0.3906862E+00 ( 10.631eV) - 0.3617068E+00 ( 9.843eV) - 0.3544159E+00 ( 9.644eV) - 0.3352482E+00 ( 9.123eV) - 0.3308869E+00 ( 9.004eV) - 0.3214958E+00 ( 8.748eV) - 0.3192101E+00 ( 8.686eV) - 0.3156297E+00 ( 8.589eV) - 0.3004332E+00 ( 8.175eV) - 0.2783424E+00 ( 7.574eV) - 0.2399208E+00 ( 6.529eV) - 0.2082310E+00 ( 5.666eV) - 0.2041475E+00 ( 5.555eV) - 0.1860598E+00 ( 5.063eV) - 0.1837817E+00 ( 5.001eV) - 0.1703234E+00 ( 4.635eV) - 0.1559710E+00 ( 4.244eV) - -0.5313095E-01 ( -1.446eV) - -0.8666590E-01 ( -2.358eV) - -0.1105221E+00 ( -3.007eV) - -0.1291209E+00 ( -3.514eV) - -0.1307283E+00 ( -3.557eV) - -0.1460412E+00 ( -3.974eV) - -0.1729823E+00 ( -4.707eV) - -0.2280855E+00 ( -6.207eV) - -0.2471766E+00 ( -6.726eV) - -0.2833513E+00 ( -7.710eV) - -0.3051357E+00 ( -8.303eV) - -0.3968864E+00 ( -10.800eV) - - Total PSPW energy : -0.2085145349E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00137 -0.00485 0.00456 ) - 2 Si ( -0.00137 0.00485 -0.00456 ) - 3 Si ( 0.00146 -0.00656 0.00322 ) - 4 Si ( -0.00146 0.00656 -0.00322 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00500 -0.00069 -0.00025 ) - 7 Mg ( -0.00500 0.00069 0.00025 ) - 8 O ( -0.01292 0.00474 -0.00902 ) - 9 O ( 0.01292 -0.00474 0.00902 ) - 10 O ( -0.00257 -0.00245 -0.00015 ) - 11 O ( 0.00257 0.00245 0.00015 ) - 12 O ( -0.00196 0.01047 0.00326 ) - 13 O ( 0.00196 -0.01047 -0.00326 ) - 14 O ( 0.00497 0.01240 -0.00695 ) - 15 O ( -0.00497 -0.01240 0.00695 ) - 16 O ( -0.00036 -0.00509 -0.00062 ) - 17 O ( 0.00036 0.00509 0.00062 ) - 18 O ( 0.00734 -0.00234 -0.00052 ) - 19 O ( -0.00734 0.00234 0.00052 ) - 20 H ( 0.00206 0.00343 -0.00080 ) - 21 H ( -0.00206 -0.00343 0.00080 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.415759E-01 - |F|/nion = 0.197980E-02 - max|Fatom|= 0.164574E-01 ( 0.846eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00741 0.00140 0.00105 ) - ( 0.00238 -0.00040 -0.00081 ) - ( 0.00198 -0.00090 0.00217 ) - =================================================== - |S| = 0.85957E-02 - pressure = 0.306E-02 au - = 0.900E+00 Mbar - = 0.900E+02 GPa - = 0.888E+06 atm - - - dE/da = 0.00745 - dE/db = -0.00040 - dE/dc = 0.00190 - dE/dalpha = 0.01004 - dE/dbeta = -0.01337 - dE/dgamma = -0.01389 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307240E+01 - main loop : 0.123570E+02 - epilogue : 0.358982E-01 - total : 0.154653E+02 - cputime/step: 0.242294E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.876508E-01 0.171864E-02 - dot products : 0.162029E+01 0.317705E-01 - geodesic : 0.130726E+01 0.256325E-01 - ffm_dgemm : 0.264638E+00 0.518898E-02 - fmf_dgemm : 0.104754E+01 0.205400E-01 - m_diagonalize : 0.260513E-01 0.510809E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180319E+00 0.353567E-02 - local pseudopotentials : 0.456691E-02 0.895472E-04 - non-local pseudopotentials : 0.219250E+01 0.429903E-01 - hartree potentials : 0.729990E-02 0.143135E-03 - ion-ion interaction : 0.183275E+01 0.359363E-01 - structure factors : 0.808406E-01 0.158511E-02 - phase factors : 0.519753E-04 0.101912E-05 - masking and packing : 0.261091E+00 0.511944E-02 - queue fft : 0.234236E+01 0.459285E-01 - queue fft (serial) : 0.128312E+01 0.251593E-01 - queue fft (message passing): 0.875342E+00 0.171636E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:07 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 175 -208.51453488 -2.5D-05 0.13604 0.04633 0.00003 0.00014 9500.2 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992461844138 48.00000000000001 7.5381558616527400E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.715 0.099 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.486 0.902 9.588 > - reciprocal: b1=< 0.936 0.000 0.145 > - b2=< -0.008 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.715 b= 10.973 c= 9.744 - alpha= 84.690 beta= 98.691 gamma= 89.158 - omega= 706.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64229809 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102546E+03 -0.15518E-03 0.27960E-01 - 20 -0.2085105313E+03 -0.25399E-05 0.69605E-05 - 30 -0.2085105376E+03 -0.10343E-06 0.22899E-06 - 40 -0.2085105378E+03 -0.31298E-08 0.10540E-07 - 50 -0.2085105378E+03 -0.91379E-09 0.49031E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085105378E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2453331017E+02 ( 0.51111E+00/electron) - hartree energy : 0.4609833559E+02 ( 0.96038E+00/electron) - exc-corr energy : -0.5249506114E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023253482E+03 ( -0.96345E+01/ion) - - kinetic (planewave) : 0.1474086983E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1439496148E+03 ( -0.29990E+01/electron) - V_nl (planewave) : -0.3247547513E+01 ( -0.67657E-01/electron) - V_Coul (planewave) : 0.9219667118E+02 ( 0.19208E+01/electron) - V_xc. (planewave) : -0.6787489695E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335694538E+00 - - orbital energies: - 0.7144428E+00 ( 19.441eV) - 0.6144949E+00 ( 16.721eV) - 0.5849903E+00 ( 15.919eV) - 0.5700420E+00 ( 15.512eV) - 0.5628888E+00 ( 15.317eV) - 0.5534853E+00 ( 15.061eV) - 0.5513867E+00 ( 15.004eV) - 0.5426389E+00 ( 14.766eV) - 0.5364534E+00 ( 14.598eV) - 0.5198382E+00 ( 14.146eV) - 0.5134079E+00 ( 13.971eV) - 0.4891091E+00 ( 13.309eV) - 0.4822264E+00 ( 13.122eV) - 0.4718699E+00 ( 12.840eV) - 0.4619627E+00 ( 12.571eV) - 0.4341721E+00 ( 11.815eV) - 0.4292807E+00 ( 11.681eV) - 0.4256362E+00 ( 11.582eV) - 0.4073249E+00 ( 11.084eV) - 0.3908120E+00 ( 10.635eV) - 0.3622238E+00 ( 9.857eV) - 0.3561471E+00 ( 9.691eV) - 0.3365061E+00 ( 9.157eV) - 0.3323939E+00 ( 9.045eV) - 0.3222269E+00 ( 8.768eV) - 0.3204188E+00 ( 8.719eV) - 0.3159940E+00 ( 8.599eV) - 0.3016863E+00 ( 8.209eV) - 0.2799710E+00 ( 7.618eV) - 0.2427963E+00 ( 6.607eV) - 0.2076745E+00 ( 5.651eV) - 0.2052867E+00 ( 5.586eV) - 0.1875023E+00 ( 5.102eV) - 0.1832917E+00 ( 4.988eV) - 0.1718837E+00 ( 4.677eV) - 0.1568732E+00 ( 4.269eV) - -0.5044237E-01 ( -1.373eV) - -0.8461443E-01 ( -2.302eV) - -0.1090654E+00 ( -2.968eV) - -0.1276722E+00 ( -3.474eV) - -0.1288355E+00 ( -3.506eV) - -0.1450780E+00 ( -3.948eV) - -0.1712496E+00 ( -4.660eV) - -0.2279160E+00 ( -6.202eV) - -0.2450167E+00 ( -6.667eV) - -0.2833964E+00 ( -7.712eV) - -0.3029095E+00 ( -8.243eV) - -0.3964882E+00 ( -10.789eV) - - Total PSPW energy : -0.2085105378E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308497E+01 - main loop : 0.148997E+02 - epilogue : 0.385551E-01 - total : 0.180233E+02 - cputime/step: 0.148997E+00 ( 100 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.124251E+00 0.124251E-02 - dot products : 0.271347E+01 0.271347E-01 - geodesic : 0.282456E+01 0.282456E-01 - ffm_dgemm : 0.528812E+00 0.528812E-02 - fmf_dgemm : 0.210502E+01 0.210502E-01 - m_diagonalize : 0.503221E-01 0.503221E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354407E+00 0.354407E-02 - local pseudopotentials : 0.543833E-03 0.543833E-05 - non-local pseudopotentials : 0.334288E+01 0.334288E-01 - hartree potentials : 0.135064E-01 0.135064E-03 - ion-ion interaction : 0.147825E+01 0.147825E-01 - structure factors : 0.109372E+00 0.109372E-02 - phase factors : 0.600815E-04 0.600815E-06 - masking and packing : 0.521556E+00 0.521556E-02 - queue fft : 0.478404E+01 0.478404E-01 - queue fft (serial) : 0.257743E+01 0.257743E-01 - queue fft (message passing): 0.184917E+01 0.184917E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:26 2011 <<< - Line search: - step= 1.00 grad=-2.1D-03 hess= 6.1D-03 energy= -208.510538 mode=bracket - new step= 0.17 predicted energy= -208.514710 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.107 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.708 beta= 98.617 gamma= 89.091 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64290679 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131958E+03 -0.11224E-03 0.19237E-01 - 20 -0.2085134009E+03 -0.18436E-05 0.50743E-05 - 30 -0.2085134055E+03 -0.75958E-07 0.16709E-06 - 40 -0.2085134057E+03 -0.23630E-08 0.76668E-08 - 50 -0.2085134057E+03 -0.69237E-09 0.35737E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085134057E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2441877371E+02 ( 0.50872E+00/electron) - hartree energy : 0.4599295276E+02 ( 0.95819E+00/electron) - exc-corr energy : -0.5249515494E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023186509E+03 ( -0.96342E+01/ion) - - kinetic (planewave) : 0.1474110323E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438472639E+03 ( -0.29968E+01/electron) - V_nl (planewave) : -0.3256321006E+01 ( -0.67840E-01/electron) - V_Coul (planewave) : 0.9198590553E+02 ( 0.19164E+01/electron) - V_xc. (planewave) : -0.6787457920E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8343490759E+00 - - orbital energies: - 0.7121463E+00 ( 19.379eV) - 0.6130518E+00 ( 16.682eV) - 0.5828344E+00 ( 15.860eV) - 0.5680286E+00 ( 15.457eV) - 0.5615014E+00 ( 15.279eV) - 0.5512819E+00 ( 15.001eV) - 0.5489465E+00 ( 14.938eV) - 0.5424287E+00 ( 14.760eV) - 0.5352022E+00 ( 14.564eV) - 0.5183522E+00 ( 14.105eV) - 0.5111010E+00 ( 13.908eV) - 0.4892903E+00 ( 13.314eV) - 0.4776829E+00 ( 12.999eV) - 0.4694024E+00 ( 12.773eV) - 0.4622238E+00 ( 12.578eV) - 0.4334905E+00 ( 11.796eV) - 0.4275920E+00 ( 11.635eV) - 0.4273020E+00 ( 11.628eV) - 0.4048228E+00 ( 11.016eV) - 0.3907361E+00 ( 10.633eV) - 0.3617771E+00 ( 9.845eV) - 0.3547133E+00 ( 9.652eV) - 0.3354617E+00 ( 9.128eV) - 0.3311188E+00 ( 9.010eV) - 0.3216979E+00 ( 8.754eV) - 0.3194080E+00 ( 8.692eV) - 0.3157104E+00 ( 8.591eV) - 0.3006864E+00 ( 8.182eV) - 0.2786219E+00 ( 7.582eV) - 0.2404054E+00 ( 6.542eV) - 0.2081816E+00 ( 5.665eV) - 0.2043482E+00 ( 5.561eV) - 0.1863171E+00 ( 5.070eV) - 0.1836977E+00 ( 4.999eV) - 0.1705854E+00 ( 4.642eV) - 0.1561662E+00 ( 4.250eV) - -0.5265235E-01 ( -1.433eV) - -0.8631982E-01 ( -2.349eV) - -0.1102862E+00 ( -3.001eV) - -0.1290951E+00 ( -3.513eV) - -0.1302103E+00 ( -3.543eV) - -0.1459013E+00 ( -3.970eV) - -0.1726791E+00 ( -4.699eV) - -0.2280500E+00 ( -6.206eV) - -0.2468231E+00 ( -6.716eV) - -0.2833458E+00 ( -7.710eV) - -0.3047570E+00 ( -8.293eV) - -0.3968080E+00 ( -10.798eV) - - Total PSPW energy : -0.2085134057E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307417E+01 - main loop : 0.151158E+02 - epilogue : 0.357411E-01 - total : 0.182257E+02 - cputime/step: 0.151158E+00 ( 100 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.121642E+00 0.121642E-02 - dot products : 0.278632E+01 0.278632E-01 - geodesic : 0.292482E+01 0.292482E-01 - ffm_dgemm : 0.524346E+00 0.524346E-02 - fmf_dgemm : 0.215570E+01 0.215570E-01 - m_diagonalize : 0.498295E-01 0.498295E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354112E+00 0.354112E-02 - local pseudopotentials : 0.665903E-03 0.665903E-05 - non-local pseudopotentials : 0.349711E+01 0.349711E-01 - hartree potentials : 0.136161E-01 0.136161E-03 - ion-ion interaction : 0.147814E+01 0.147814E-01 - structure factors : 0.112428E+00 0.112428E-02 - phase factors : 0.658035E-04 0.658035E-06 - masking and packing : 0.510716E+00 0.510716E-02 - queue fft : 0.474171E+01 0.474171E-01 - queue fft (serial) : 0.258575E+01 0.258575E-01 - queue fft (message passing): 0.179612E+01 0.179612E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.605 gamma= 89.080 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64300025 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131605E+03 -0.25146E-05 0.45510E-03 - 20 -0.2085131649E+03 -0.40526E-07 0.11003E-06 - 30 -0.2085131650E+03 -0.17321E-08 0.37054E-08 - 40 -0.2085131650E+03 -0.80239E-09 0.31132E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131650E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2440097877E+02 ( 0.50835E+00/electron) - hartree energy : 0.4597749882E+02 ( 0.95786E+00/electron) - exc-corr energy : -0.5249519623E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2023160129E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474105900E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438333342E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3256710601E+01 ( -0.67848E-01/electron) - V_Coul (planewave) : 0.9195499765E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787456411E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344692958E+00 - - orbital energies: - 0.7117948E+00 ( 19.369eV) - 0.6128253E+00 ( 16.676eV) - 0.5825022E+00 ( 15.851eV) - 0.5676978E+00 ( 15.448eV) - 0.5613057E+00 ( 15.274eV) - 0.5509383E+00 ( 14.992eV) - 0.5485869E+00 ( 14.928eV) - 0.5424229E+00 ( 14.760eV) - 0.5349975E+00 ( 14.558eV) - 0.5181114E+00 ( 14.099eV) - 0.5107490E+00 ( 13.898eV) - 0.4893125E+00 ( 13.315eV) - 0.4770005E+00 ( 12.980eV) - 0.4690178E+00 ( 12.763eV) - 0.4622668E+00 ( 12.579eV) - 0.4333975E+00 ( 11.793eV) - 0.4275601E+00 ( 11.635eV) - 0.4273173E+00 ( 11.628eV) - 0.4044745E+00 ( 11.006eV) - 0.3907178E+00 ( 10.632eV) - 0.3617196E+00 ( 9.843eV) - 0.3545061E+00 ( 9.647eV) - 0.3353701E+00 ( 9.126eV) - 0.3309207E+00 ( 9.005eV) - 0.3215569E+00 ( 8.750eV) - 0.3192463E+00 ( 8.687eV) - 0.3156405E+00 ( 8.589eV) - 0.3005256E+00 ( 8.178eV) - 0.2784176E+00 ( 7.576eV) - 0.2400500E+00 ( 6.532eV) - 0.2082765E+00 ( 5.668eV) - 0.2041972E+00 ( 5.557eV) - 0.1861384E+00 ( 5.065eV) - 0.1837486E+00 ( 5.000eV) - 0.1703900E+00 ( 4.637eV) - 0.1560272E+00 ( 4.246eV) - -0.5301933E-01 ( -1.443eV) - -0.8660654E-01 ( -2.357eV) - -0.1104696E+00 ( -3.006eV) - -0.1291365E+00 ( -3.514eV) - -0.1306057E+00 ( -3.554eV) - -0.1460294E+00 ( -3.974eV) - -0.1729115E+00 ( -4.705eV) - -0.2280872E+00 ( -6.207eV) - -0.2471004E+00 ( -6.724eV) - -0.2833524E+00 ( -7.710eV) - -0.3050498E+00 ( -8.301eV) - -0.3968702E+00 ( -10.799eV) - - Total PSPW energy : -0.2085131650E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307297E+01 - main loop : 0.113011E+02 - epilogue : 0.376520E-01 - total : 0.144118E+02 - cputime/step: 0.152718E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.916522E-01 0.123854E-02 - dot products : 0.203743E+01 0.275328E-01 - geodesic : 0.217376E+01 0.293752E-01 - ffm_dgemm : 0.394706E+00 0.533386E-02 - fmf_dgemm : 0.160516E+01 0.216913E-01 - m_diagonalize : 0.377898E-01 0.510673E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.262270E+00 0.354419E-02 - local pseudopotentials : 0.545979E-03 0.737809E-05 - non-local pseudopotentials : 0.254125E+01 0.343412E-01 - hartree potentials : 0.985360E-02 0.133157E-03 - ion-ion interaction : 0.118313E+01 0.159883E-01 - structure factors : 0.853755E-01 0.115372E-02 - phase factors : 0.638962E-04 0.863462E-06 - masking and packing : 0.393161E+00 0.531298E-02 - queue fft : 0.354905E+01 0.479601E-01 - queue fft (serial) : 0.192422E+01 0.260030E-01 - queue fft (message passing): 0.135968E+01 0.183741E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.724 0.109 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.471 0.898 9.590 > - reciprocal: b1=< 0.934 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.725 b= 10.972 c= 9.744 - alpha= 84.713 beta= 98.598 gamma= 89.073 - omega= 707.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64306253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085144433E+03 -0.13783E-05 0.20315E-03 - 20 -0.2085144457E+03 -0.22072E-07 0.62561E-07 - 30 -0.2085144458E+03 -0.89275E-09 0.20461E-08 - 40 -0.2085144458E+03 -0.64742E-09 0.57389E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085144458E+03 ( -0.99293E+01/ion) - total orbital energy: 0.2438908589E+02 ( 0.50811E+00/electron) - hartree energy : 0.4596896570E+02 ( 0.95769E+00/electron) - exc-corr energy : -0.5249559456E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023140167E+03 ( -0.96340E+01/ion) - - kinetic (planewave) : 0.1474156960E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1438287154E+03 ( -0.29964E+01/electron) - V_nl (planewave) : -0.3260780829E+01 ( -0.67933E-01/electron) - V_Coul (planewave) : 0.9193793141E+02 ( 0.19154E+01/electron) - V_xc. (planewave) : -0.6787504534E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8345557051E+00 - - orbital energies: - 0.7115578E+00 ( 19.363eV) - 0.6126978E+00 ( 16.672eV) - 0.5822887E+00 ( 15.845eV) - 0.5675125E+00 ( 15.443eV) - 0.5611995E+00 ( 15.271eV) - 0.5507263E+00 ( 14.986eV) - 0.5483458E+00 ( 14.921eV) - 0.5423689E+00 ( 14.759eV) - 0.5347941E+00 ( 14.553eV) - 0.5179661E+00 ( 14.095eV) - 0.5105372E+00 ( 13.893eV) - 0.4893322E+00 ( 13.316eV) - 0.4764852E+00 ( 12.966eV) - 0.4687774E+00 ( 12.756eV) - 0.4623077E+00 ( 12.580eV) - 0.4333435E+00 ( 11.792eV) - 0.4277379E+00 ( 11.639eV) - 0.4271488E+00 ( 11.623eV) - 0.4042618E+00 ( 11.001eV) - 0.3906791E+00 ( 10.631eV) - 0.3616882E+00 ( 9.842eV) - 0.3543465E+00 ( 9.642eV) - 0.3352229E+00 ( 9.122eV) - 0.3308202E+00 ( 9.002eV) - 0.3214446E+00 ( 8.747eV) - 0.3191552E+00 ( 8.685eV) - 0.3156040E+00 ( 8.588eV) - 0.3003788E+00 ( 8.174eV) - 0.2782750E+00 ( 7.572eV) - 0.2398033E+00 ( 6.525eV) - 0.2082650E+00 ( 5.667eV) - 0.2040969E+00 ( 5.554eV) - 0.1860006E+00 ( 5.061eV) - 0.1837977E+00 ( 5.001eV) - 0.1702577E+00 ( 4.633eV) - 0.1559218E+00 ( 4.243eV) - -0.5325499E-01 ( -1.449eV) - -0.8676356E-01 ( -2.361eV) - -0.1105823E+00 ( -3.009eV) - -0.1291349E+00 ( -3.514eV) - -0.1308599E+00 ( -3.561eV) - -0.1460841E+00 ( -3.975eV) - -0.1730606E+00 ( -4.709eV) - -0.2280989E+00 ( -6.207eV) - -0.2472687E+00 ( -6.729eV) - -0.2833542E+00 ( -7.711eV) - -0.3052338E+00 ( -8.306eV) - -0.3969078E+00 ( -10.800eV) - - Total PSPW energy : -0.2085144458E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309334E+01 - main loop : 0.107680E+02 - epilogue : 0.354609E-01 - total : 0.138968E+02 - cputime/step: 0.149556E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.863576E-01 0.119941E-02 - dot products : 0.194746E+01 0.270480E-01 - geodesic : 0.187165E+01 0.259952E-01 - ffm_dgemm : 0.373832E+00 0.519212E-02 - fmf_dgemm : 0.149709E+01 0.207929E-01 - m_diagonalize : 0.364454E-01 0.506186E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254782E+00 0.353864E-02 - local pseudopotentials : 0.593901E-03 0.824862E-05 - non-local pseudopotentials : 0.256247E+01 0.355898E-01 - hartree potentials : 0.101864E-01 0.141478E-03 - ion-ion interaction : 0.118244E+01 0.164228E-01 - structure factors : 0.868580E-01 0.120636E-02 - phase factors : 0.600815E-04 0.834465E-06 - masking and packing : 0.348334E+00 0.483798E-02 - queue fft : 0.333307E+01 0.462927E-01 - queue fft (serial) : 0.182153E+01 0.252990E-01 - queue fft (message passing): 0.125129E+01 0.173791E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996461724217 47.99999999999999 3.5382757829438560E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.605 gamma= 89.080 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64300025 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131753E+03 -0.95795E-06 0.15818E-03 - 20 -0.2085131770E+03 -0.16911E-07 0.44177E-07 - 30 -0.2085131771E+03 -0.65990E-09 0.14094E-08 - 40 -0.2085131771E+03 -0.48404E-09 0.41367E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131771E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2439965872E+02 ( 0.50833E+00/electron) - hartree energy : 0.4597614896E+02 ( 0.95784E+00/electron) - exc-corr energy : -0.5249539741E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023161059E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474115579E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438325585E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3256822098E+01 ( -0.67850E-01/electron) - V_Coul (planewave) : 0.9195229792E+02 ( 0.19157E+01/electron) - V_xc. (planewave) : -0.6787481648E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344793375E+00 - - orbital energies: - 0.7118210E+00 ( 19.370eV) - 0.6128060E+00 ( 16.675eV) - 0.5824785E+00 ( 15.850eV) - 0.5676702E+00 ( 15.447eV) - 0.5612992E+00 ( 15.274eV) - 0.5509208E+00 ( 14.991eV) - 0.5485829E+00 ( 14.928eV) - 0.5423867E+00 ( 14.759eV) - 0.5350028E+00 ( 14.558eV) - 0.5180704E+00 ( 14.098eV) - 0.5107097E+00 ( 13.897eV) - 0.4893434E+00 ( 13.316eV) - 0.4768977E+00 ( 12.977eV) - 0.4689997E+00 ( 12.762eV) - 0.4622552E+00 ( 12.579eV) - 0.4333924E+00 ( 11.793eV) - 0.4275551E+00 ( 11.634eV) - 0.4272762E+00 ( 11.627eV) - 0.4044483E+00 ( 11.006eV) - 0.3907133E+00 ( 10.632eV) - 0.3617345E+00 ( 9.843eV) - 0.3545030E+00 ( 9.647eV) - 0.3353603E+00 ( 9.126eV) - 0.3308893E+00 ( 9.004eV) - 0.3215773E+00 ( 8.751eV) - 0.3192591E+00 ( 8.688eV) - 0.3156333E+00 ( 8.589eV) - 0.3005270E+00 ( 8.178eV) - 0.2784015E+00 ( 7.576eV) - 0.2400173E+00 ( 6.531eV) - 0.2082698E+00 ( 5.667eV) - 0.2041758E+00 ( 5.556eV) - 0.1861114E+00 ( 5.064eV) - 0.1837626E+00 ( 5.000eV) - 0.1703706E+00 ( 4.636eV) - 0.1560277E+00 ( 4.246eV) - -0.5301815E-01 ( -1.443eV) - -0.8663739E-01 ( -2.358eV) - -0.1105045E+00 ( -3.007eV) - -0.1291328E+00 ( -3.514eV) - -0.1306588E+00 ( -3.555eV) - -0.1460438E+00 ( -3.974eV) - -0.1729044E+00 ( -4.705eV) - -0.2280809E+00 ( -6.206eV) - -0.2471410E+00 ( -6.725eV) - -0.2833644E+00 ( -7.711eV) - -0.3050513E+00 ( -8.301eV) - -0.3968833E+00 ( -10.800eV) - - Total PSPW energy : -0.2085131771E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309617E+01 - main loop : 0.109134E+02 - epilogue : 0.354970E-01 - total : 0.140451E+02 - cputime/step: 0.151575E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.877383E-01 0.121859E-02 - dot products : 0.195731E+01 0.271849E-01 - geodesic : 0.193154E+01 0.268270E-01 - ffm_dgemm : 0.375629E+00 0.521707E-02 - fmf_dgemm : 0.154673E+01 0.214824E-01 - m_diagonalize : 0.365269E-01 0.507318E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254649E+00 0.353679E-02 - local pseudopotentials : 0.751019E-03 0.104308E-04 - non-local pseudopotentials : 0.260304E+01 0.361534E-01 - hartree potentials : 0.989580E-02 0.137442E-03 - ion-ion interaction : 0.118192E+01 0.164156E-01 - structure factors : 0.869744E-01 0.120798E-02 - phase factors : 0.610352E-04 0.847711E-06 - masking and packing : 0.365812E+00 0.508072E-02 - queue fft : 0.338624E+01 0.470312E-01 - queue fft (serial) : 0.185143E+01 0.257143E-01 - queue fft (message passing): 0.127660E+01 0.177306E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:26 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.605 gamma= 89.080 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64300025 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131985E+03 -0.77832E-07 0.25776E-04 - 20 -0.2085131987E+03 -0.84056E-09 0.35533E-08 - 30 -0.2085131987E+03 -0.56816E-09 0.44382E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131987E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2439707393E+02 ( 0.50827E+00/electron) - hartree energy : 0.4597351850E+02 ( 0.95778E+00/electron) - exc-corr energy : -0.5249579522E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023162735E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474133614E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438311713E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3256838617E+01 ( -0.67851E-01/electron) - V_Coul (planewave) : 0.9194703701E+02 ( 0.19156E+01/electron) - V_xc. (planewave) : -0.6787531458E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344988968E+00 - - orbital energies: - 0.7118669E+00 ( 19.371eV) - 0.6127675E+00 ( 16.674eV) - 0.5824312E+00 ( 15.849eV) - 0.5676150E+00 ( 15.446eV) - 0.5612867E+00 ( 15.274eV) - 0.5508856E+00 ( 14.990eV) - 0.5485755E+00 ( 14.928eV) - 0.5423149E+00 ( 14.757eV) - 0.5350142E+00 ( 14.559eV) - 0.5179883E+00 ( 14.095eV) - 0.5106320E+00 ( 13.895eV) - 0.4894058E+00 ( 13.318eV) - 0.4766932E+00 ( 12.972eV) - 0.4689636E+00 ( 12.761eV) - 0.4622324E+00 ( 12.578eV) - 0.4333835E+00 ( 11.793eV) - 0.4275456E+00 ( 11.634eV) - 0.4271943E+00 ( 11.625eV) - 0.4043959E+00 ( 11.004eV) - 0.3907055E+00 ( 10.632eV) - 0.3617646E+00 ( 9.844eV) - 0.3544975E+00 ( 9.646eV) - 0.3353413E+00 ( 9.125eV) - 0.3308271E+00 ( 9.002eV) - 0.3216185E+00 ( 8.752eV) - 0.3192847E+00 ( 8.688eV) - 0.3156196E+00 ( 8.589eV) - 0.3005309E+00 ( 8.178eV) - 0.2783693E+00 ( 7.575eV) - 0.2399526E+00 ( 6.529eV) - 0.2082572E+00 ( 5.667eV) - 0.2041350E+00 ( 5.555eV) - 0.1860589E+00 ( 5.063eV) - 0.1837916E+00 ( 5.001eV) - 0.1703334E+00 ( 4.635eV) - 0.1560304E+00 ( 4.246eV) - -0.5301421E-01 ( -1.443eV) - -0.8669882E-01 ( -2.359eV) - -0.1105733E+00 ( -3.009eV) - -0.1291245E+00 ( -3.514eV) - -0.1307638E+00 ( -3.558eV) - -0.1460722E+00 ( -3.975eV) - -0.1728892E+00 ( -4.705eV) - -0.2280673E+00 ( -6.206eV) - -0.2472212E+00 ( -6.727eV) - -0.2833872E+00 ( -7.711eV) - -0.3050532E+00 ( -8.301eV) - -0.3969083E+00 ( -10.801eV) - - Total PSPW energy : -0.2085131987E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221341E+00 - main loop : 0.755715E+01 - epilogue : 0.373330E-01 - total : 0.781582E+01 - cputime/step: 0.154228E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.619569E-01 0.126443E-02 - dot products : 0.130124E+01 0.265559E-01 - geodesic : 0.136403E+01 0.278374E-01 - ffm_dgemm : 0.263845E+00 0.538460E-02 - fmf_dgemm : 0.105254E+01 0.214804E-01 - m_diagonalize : 0.246780E-01 0.503632E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173729E+00 0.354549E-02 - local pseudopotentials : 0.550985E-03 0.112446E-04 - non-local pseudopotentials : 0.166314E+01 0.339417E-01 - hartree potentials : 0.632596E-02 0.129101E-03 - ion-ion interaction : 0.886905E+00 0.181001E-01 - structure factors : 0.602100E-01 0.122878E-02 - phase factors : 0.660419E-04 0.134779E-05 - masking and packing : 0.275578E+00 0.562405E-02 - queue fft : 0.238735E+01 0.487214E-01 - queue fft (serial) : 0.128866E+01 0.262992E-01 - queue fft (message passing): 0.925788E+00 0.188936E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:34 2011 <<< -warning: line search wanted E= -208.514710 found E= -208.513406 Giving up search, set alpha= 0.02 - - -------- - Step 176 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.91857436 5.54749977 3.01613497 - 2 Si 14.0000 4.33236342 6.43082081 6.57400437 - 3 Si 14.0000 1.93352703 9.99719865 3.39450706 - 4 Si 14.0000 3.31741076 1.98112193 6.19563228 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.15328651 9.31519299 8.72657790 - 7 Mg 12.0000 4.09765127 2.66312759 0.86356144 - 8 O 8.0000 0.11004508 8.33461087 1.62224447 - 9 O 8.0000 5.14089270 3.64370971 7.96789486 - 10 O 8.0000 3.47986522 7.27013274 3.35559465 - 11 O 8.0000 1.77107257 4.70818785 6.23454468 - 12 O 8.0000 0.47356815 6.00059203 9.50794006 - 13 O 8.0000 4.77736964 5.97772855 0.08219928 - 14 O 8.0000 1.25290037 2.19861924 2.37967985 - 15 O 8.0000 3.99803741 9.77970134 7.21045948 - 16 O 8.0000 4.54671114 11.36754887 3.51734100 - 17 O 8.0000 0.70422665 0.61077172 6.07279833 - 18 O 8.0000 0.09141549 7.83067501 5.57601009 - 19 O 8.0000 5.15952230 4.14764558 4.01412925 - 20 H 1.0000 5.48973650 9.36748701 4.82292394 - 21 H 1.0000 -0.23879871 2.61083357 4.76721540 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.603 gamma= 89.078 - omega= 707.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.143 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.603 gamma= 89.078 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64301582 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131223E+03 -0.91582E-07 0.32634E-04 - 20 -0.2085131225E+03 -0.15789E-08 0.47015E-08 - 30 -0.2085131225E+03 -0.60474E-09 0.42616E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085131225E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2439800804E+02 ( 0.50829E+00/electron) - hartree energy : 0.4597495892E+02 ( 0.95781E+00/electron) - exc-corr energy : -0.5249520771E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2023155316E+03 ( -0.96341E+01/ion) - - kinetic (planewave) : 0.1474105490E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1438311036E+03 ( -0.29965E+01/electron) - V_nl (planewave) : -0.3256787467E+01 ( -0.67850E-01/electron) - V_Coul (planewave) : 0.9194991784E+02 ( 0.19156E+01/electron) - V_xc. (planewave) : -0.6787456775E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8344894025E+00 - - orbital energies: - 0.7117363E+00 ( 19.367eV) - 0.6127874E+00 ( 16.675eV) - 0.5824471E+00 ( 15.849eV) - 0.5676425E+00 ( 15.446eV) - 0.5612736E+00 ( 15.273eV) - 0.5508809E+00 ( 14.990eV) - 0.5485270E+00 ( 14.926eV) - 0.5424222E+00 ( 14.760eV) - 0.5349632E+00 ( 14.557eV) - 0.5180715E+00 ( 14.098eV) - 0.5106906E+00 ( 13.897eV) - 0.4893160E+00 ( 13.315eV) - 0.4768871E+00 ( 12.977eV) - 0.4689537E+00 ( 12.761eV) - 0.4622740E+00 ( 12.579eV) - 0.4333820E+00 ( 11.793eV) - 0.4276029E+00 ( 11.636eV) - 0.4272710E+00 ( 11.627eV) - 0.4044164E+00 ( 11.005eV) - 0.3907143E+00 ( 10.632eV) - 0.3617103E+00 ( 9.843eV) - 0.3544717E+00 ( 9.646eV) - 0.3353567E+00 ( 9.126eV) - 0.3308876E+00 ( 9.004eV) - 0.3215320E+00 ( 8.749eV) - 0.3192191E+00 ( 8.686eV) - 0.3156282E+00 ( 8.589eV) - 0.3004985E+00 ( 8.177eV) - 0.2783836E+00 ( 7.575eV) - 0.2399904E+00 ( 6.531eV) - 0.2082931E+00 ( 5.668eV) - 0.2041720E+00 ( 5.556eV) - 0.1861085E+00 ( 5.064eV) - 0.1837565E+00 ( 5.000eV) - 0.1703575E+00 ( 4.636eV) - 0.1560037E+00 ( 4.245eV) - -0.5308054E-01 ( -1.444eV) - -0.8665485E-01 ( -2.358eV) - -0.1104996E+00 ( -3.007eV) - -0.1291437E+00 ( -3.514eV) - -0.1306714E+00 ( -3.556eV) - -0.1460511E+00 ( -3.974eV) - -0.1729504E+00 ( -4.706eV) - -0.2280937E+00 ( -6.207eV) - -0.2471467E+00 ( -6.725eV) - -0.2833537E+00 ( -7.711eV) - -0.3050985E+00 ( -8.302eV) - -0.3968807E+00 ( -10.800eV) - - Total PSPW energy : -0.2085131225E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00135 -0.00485 0.00459 ) - 2 Si ( -0.00135 0.00485 -0.00459 ) - 3 Si ( 0.00135 -0.00660 0.00319 ) - 4 Si ( -0.00135 0.00660 -0.00319 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00495 -0.00068 -0.00022 ) - 7 Mg ( -0.00495 0.00068 0.00022 ) - 8 O ( -0.01239 0.00549 -0.00877 ) - 9 O ( 0.01239 -0.00549 0.00877 ) - 10 O ( -0.00190 -0.00165 0.00043 ) - 11 O ( 0.00190 0.00165 -0.00043 ) - 12 O ( -0.00109 0.01154 0.00387 ) - 13 O ( 0.00109 -0.01154 -0.00387 ) - 14 O ( 0.00459 0.01205 -0.00718 ) - 15 O ( -0.00459 -0.01205 0.00718 ) - 16 O ( -0.00047 -0.00516 -0.00069 ) - 17 O ( 0.00047 0.00516 0.00069 ) - 18 O ( 0.00650 -0.00302 -0.00107 ) - 19 O ( -0.00650 0.00302 0.00107 ) - 20 H ( 0.00202 0.00337 -0.00079 ) - 21 H ( -0.00202 -0.00337 0.00079 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.414052E-01 - |F|/nion = 0.197167E-02 - max|Fatom|= 0.161437E-01 ( 0.830eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00809 0.00202 0.00154 ) - ( 0.00355 0.00011 -0.00034 ) - ( 0.00270 -0.00052 0.00234 ) - =================================================== - |S| = 0.98768E-02 - pressure = 0.351E-02 au - = 0.103E+01 Mbar - = 0.103E+03 GPa - = 0.102E+07 atm - - - dE/da = 0.00814 - dE/db = 0.00011 - dE/dc = 0.00204 - dE/dalpha = 0.00576 - dE/dbeta = -0.01826 - dE/dgamma = -0.02124 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308083E+01 - main loop : 0.127971E+02 - epilogue : 0.386560E-01 - total : 0.159166E+02 - cputime/step: 0.241455E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.899410E-01 0.169700E-02 - dot products : 0.169374E+01 0.319573E-01 - geodesic : 0.150875E+01 0.284669E-01 - ffm_dgemm : 0.275424E+00 0.519668E-02 - fmf_dgemm : 0.113708E+01 0.214544E-01 - m_diagonalize : 0.266435E-01 0.502708E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187384E+00 0.353554E-02 - local pseudopotentials : 0.485301E-02 0.915662E-04 - non-local pseudopotentials : 0.224481E+01 0.423549E-01 - hartree potentials : 0.735426E-02 0.138760E-03 - ion-ion interaction : 0.183332E+01 0.345909E-01 - structure factors : 0.814075E-01 0.153599E-02 - phase factors : 0.541210E-04 0.102115E-05 - masking and packing : 0.286324E+00 0.540234E-02 - queue fft : 0.249561E+01 0.470869E-01 - queue fft (serial) : 0.136081E+01 0.256757E-01 - queue fft (message passing): 0.942973E+00 0.177919E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:50 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 176 -208.51312248 1.4D-03 0.13225 0.04699 0.00004 0.00019 9602.6 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995996273300 47.99999999999999 4.0037266998638188E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.610 gamma= 89.082 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64284170 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085074881E+03 -0.61282E-03 0.12005E+00 - 20 -0.2085085858E+03 -0.10313E-04 0.29764E-04 - 30 -0.2085086125E+03 -0.44243E-06 0.12899E-05 - 40 -0.2085086136E+03 -0.12602E-07 0.43646E-07 - 50 -0.2085086136E+03 -0.72183E-09 0.49352E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085086136E+03 ( -0.99290E+01/ion) - total orbital energy: 0.2451364512E+02 ( 0.51070E+00/electron) - hartree energy : 0.4618773938E+02 ( 0.96224E+00/electron) - exc-corr energy : -0.5247453924E+02 ( -0.10932E+01/electron) - ion-ion energy : -0.2022084856E+03 ( -0.96290E+01/ion) - - kinetic (planewave) : 0.1473065754E+03 ( 0.30689E+01/electron) - V_local (planewave) : -0.1441056404E+03 ( -0.30022E+01/electron) - V_nl (planewave) : -0.3214263231E+01 ( -0.66964E-01/electron) - V_Coul (planewave) : 0.9237547876E+02 ( 0.19245E+01/electron) - V_xc. (planewave) : -0.6784850548E+02 ( -0.14135E+01/electron) - Virial Coefficient : -0.8335875704E+00 - - orbital energies: - 0.7159344E+00 ( 19.482eV) - 0.6138293E+00 ( 16.703eV) - 0.5848885E+00 ( 15.916eV) - 0.5706244E+00 ( 15.528eV) - 0.5612947E+00 ( 15.274eV) - 0.5540829E+00 ( 15.077eV) - 0.5525677E+00 ( 15.036eV) - 0.5413799E+00 ( 14.732eV) - 0.5350755E+00 ( 14.560eV) - 0.5201274E+00 ( 14.153eV) - 0.5140211E+00 ( 13.987eV) - 0.4883542E+00 ( 13.289eV) - 0.4878448E+00 ( 13.275eV) - 0.4736482E+00 ( 12.889eV) - 0.4590563E+00 ( 12.492eV) - 0.4330604E+00 ( 11.784eV) - 0.4298194E+00 ( 11.696eV) - 0.4207936E+00 ( 11.450eV) - 0.4075097E+00 ( 11.089eV) - 0.3894231E+00 ( 10.597eV) - 0.3611328E+00 ( 9.827eV) - 0.3561561E+00 ( 9.692eV) - 0.3377764E+00 ( 9.191eV) - 0.3325310E+00 ( 9.049eV) - 0.3214569E+00 ( 8.747eV) - 0.3202740E+00 ( 8.715eV) - 0.3151748E+00 ( 8.576eV) - 0.3013292E+00 ( 8.200eV) - 0.2796935E+00 ( 7.611eV) - 0.2447530E+00 ( 6.660eV) - 0.2059552E+00 ( 5.604eV) - 0.2055778E+00 ( 5.594eV) - 0.1869977E+00 ( 5.089eV) - 0.1811203E+00 ( 4.929eV) - 0.1723891E+00 ( 4.691eV) - 0.1556046E+00 ( 4.234eV) - -0.5116678E-01 ( -1.392eV) - -0.8421737E-01 ( -2.292eV) - -0.1090037E+00 ( -2.966eV) - -0.1262825E+00 ( -3.436eV) - -0.1311577E+00 ( -3.569eV) - -0.1452051E+00 ( -3.951eV) - -0.1709329E+00 ( -4.651eV) - -0.2283090E+00 ( -6.213eV) - -0.2445070E+00 ( -6.653eV) - -0.2839942E+00 ( -7.728eV) - -0.3025092E+00 ( -8.232eV) - -0.3971503E+00 ( -10.807eV) - - Total PSPW energy : -0.2085086136E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308542E+01 - main loop : 0.160125E+02 - epilogue : 0.354960E-01 - total : 0.191335E+02 - cputime/step: 0.151062E+00 ( 106 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.128645E+00 0.121363E-02 - dot products : 0.307312E+01 0.289917E-01 - geodesic : 0.315519E+01 0.297659E-01 - ffm_dgemm : 0.566506E+00 0.534440E-02 - fmf_dgemm : 0.225737E+01 0.212960E-01 - m_diagonalize : 0.538230E-01 0.507764E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375028E+00 0.353800E-02 - local pseudopotentials : 0.627995E-03 0.592448E-05 - non-local pseudopotentials : 0.376529E+01 0.355216E-01 - hartree potentials : 0.150356E-01 0.141846E-03 - ion-ion interaction : 0.147813E+01 0.139446E-01 - structure factors : 0.115670E+00 0.109122E-02 - phase factors : 0.538826E-04 0.508326E-06 - masking and packing : 0.523723E+00 0.494078E-02 - queue fft : 0.497367E+01 0.469214E-01 - queue fft (serial) : 0.270394E+01 0.255089E-01 - queue fft (message passing): 0.188371E+01 0.177709E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:09 2011 <<< - Line search: - step= 0.50 grad=-8.5D-03 hess= 3.5D-02 energy= -208.508614 mode=bracket - new step= 0.12 predicted energy= -208.513639 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.605 gamma= 89.079 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64297357 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085131914E+03 -0.36168E-03 0.68875E-01 - 20 -0.2085138556E+03 -0.61801E-05 0.17579E-04 - 30 -0.2085138718E+03 -0.26984E-06 0.77828E-06 - 40 -0.2085138725E+03 -0.76966E-08 0.26187E-07 - 50 -0.2085138725E+03 -0.94099E-09 0.21259E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085138725E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2442765230E+02 ( 0.50891E+00/electron) - hartree energy : 0.4601978006E+02 ( 0.95875E+00/electron) - exc-corr energy : -0.5248939217E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022995497E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473825188E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438790907E+03 ( -0.29975E+01/electron) - V_nl (planewave) : -0.3248138866E+01 ( -0.67670E-01/electron) - V_Coul (planewave) : 0.9203956012E+02 ( 0.19175E+01/electron) - V_xc. (planewave) : -0.6786719706E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342567864E+00 - - orbital energies: - 0.7127631E+00 ( 19.395eV) - 0.6130506E+00 ( 16.682eV) - 0.5830198E+00 ( 15.865eV) - 0.5684369E+00 ( 15.468eV) - 0.5612094E+00 ( 15.271eV) - 0.5516338E+00 ( 15.011eV) - 0.5495234E+00 ( 14.953eV) - 0.5420137E+00 ( 14.749eV) - 0.5350178E+00 ( 14.559eV) - 0.5186060E+00 ( 14.112eV) - 0.5115066E+00 ( 13.919eV) - 0.4891363E+00 ( 13.310eV) - 0.4794631E+00 ( 13.047eV) - 0.4701142E+00 ( 12.793eV) - 0.4614775E+00 ( 12.558eV) - 0.4332853E+00 ( 11.790eV) - 0.4279872E+00 ( 11.646eV) - 0.4259930E+00 ( 11.592eV) - 0.4051187E+00 ( 11.024eV) - 0.3904689E+00 ( 10.625eV) - 0.3615323E+00 ( 9.838eV) - 0.3548572E+00 ( 9.656eV) - 0.3356860E+00 ( 9.135eV) - 0.3313229E+00 ( 9.016eV) - 0.3217521E+00 ( 8.755eV) - 0.3195474E+00 ( 8.695eV) - 0.3156422E+00 ( 8.589eV) - 0.3007281E+00 ( 8.183eV) - 0.2786972E+00 ( 7.584eV) - 0.2411236E+00 ( 6.561eV) - 0.2075083E+00 ( 5.647eV) - 0.2045963E+00 ( 5.567eV) - 0.1863350E+00 ( 5.070eV) - 0.1831763E+00 ( 4.985eV) - 0.1708512E+00 ( 4.649eV) - 0.1560817E+00 ( 4.247eV) - -0.5252564E-01 ( -1.429eV) - -0.8593280E-01 ( -2.338eV) - -0.1102137E+00 ( -2.999eV) - -0.1296032E+00 ( -3.527eV) - -0.1296225E+00 ( -3.527eV) - -0.1457817E+00 ( -3.967eV) - -0.1724047E+00 ( -4.691eV) - -0.2280585E+00 ( -6.206eV) - -0.2465069E+00 ( -6.708eV) - -0.2834454E+00 ( -7.713eV) - -0.3044490E+00 ( -8.285eV) - -0.3968931E+00 ( -10.800eV) - - Total PSPW energy : -0.2085138725E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307624E+01 - main loop : 0.155406E+02 - epilogue : 0.360320E-01 - total : 0.186529E+02 - cputime/step: 0.150880E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.126912E+00 0.123215E-02 - dot products : 0.282084E+01 0.273868E-01 - geodesic : 0.308491E+01 0.299506E-01 - ffm_dgemm : 0.557943E+00 0.541692E-02 - fmf_dgemm : 0.226494E+01 0.219898E-01 - m_diagonalize : 0.530217E-01 0.514773E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.365341E+00 0.354700E-02 - local pseudopotentials : 0.549078E-03 0.533085E-05 - non-local pseudopotentials : 0.344598E+01 0.334561E-01 - hartree potentials : 0.136342E-01 0.132371E-03 - ion-ion interaction : 0.148009E+01 0.143698E-01 - structure factors : 0.111101E+00 0.107865E-02 - phase factors : 0.638962E-04 0.620351E-06 - masking and packing : 0.553620E+00 0.537495E-02 - queue fft : 0.498759E+01 0.484232E-01 - queue fft (serial) : 0.270067E+01 0.262201E-01 - queue fft (message passing): 0.191981E+01 0.186389E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:28 2011 <<< - - -------- - Step 177 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92189466 5.54034601 3.01798878 - 2 Si 14.0000 4.32825710 6.43785811 6.57210594 - 3 Si 14.0000 1.93372932 9.97788259 3.40928664 - 4 Si 14.0000 3.31642244 2.00032153 6.18080808 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16082353 9.31856850 8.73561977 - 7 Mg 12.0000 4.08932824 2.65963563 0.85447495 - 8 O 8.0000 0.11311433 8.33553052 1.62349924 - 9 O 8.0000 5.13703743 3.64267361 7.96659548 - 10 O 8.0000 3.50031257 7.26814356 3.34728715 - 11 O 8.0000 1.74983919 4.71006056 6.24280756 - 12 O 8.0000 0.47039164 6.00443734 9.51044237 - 13 O 8.0000 4.77976012 5.97376678 0.07965234 - 14 O 8.0000 1.25575958 2.21035556 2.38628383 - 15 O 8.0000 3.99439219 9.76784857 7.20381088 - 16 O 8.0000 4.54102194 11.36317412 3.50876749 - 17 O 8.0000 0.70912982 0.61503000 6.08132723 - 18 O 8.0000 0.10458768 7.82901932 5.57369071 - 19 O 8.0000 5.14556408 4.14918481 4.01640400 - 20 H 1.0000 5.49750069 9.37714826 4.82240741 - 21 H 1.0000 -0.24734893 2.60105587 4.76768730 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.605 gamma= 89.079 - omega= 707.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:28 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.723 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.472 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.724 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.605 gamma= 89.079 - omega= 707.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64297357 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085138725E+03 -0.37890E-09 0.40333E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085138725E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2442765255E+02 ( 0.50891E+00/electron) - hartree energy : 0.4601978035E+02 ( 0.95875E+00/electron) - exc-corr energy : -0.5248939230E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022995497E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473825206E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438790917E+03 ( -0.29975E+01/electron) - V_nl (planewave) : -0.3248139871E+01 ( -0.67670E-01/electron) - V_Coul (planewave) : 0.9203956070E+02 ( 0.19175E+01/electron) - V_xc. (planewave) : -0.6786719723E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342567867E+00 - - orbital energies: - 0.7127631E+00 ( 19.395eV) - 0.6130506E+00 ( 16.682eV) - 0.5830198E+00 ( 15.865eV) - 0.5684369E+00 ( 15.468eV) - 0.5612094E+00 ( 15.271eV) - 0.5516338E+00 ( 15.011eV) - 0.5495234E+00 ( 14.953eV) - 0.5420137E+00 ( 14.749eV) - 0.5350178E+00 ( 14.559eV) - 0.5186060E+00 ( 14.112eV) - 0.5115066E+00 ( 13.919eV) - 0.4891363E+00 ( 13.310eV) - 0.4794631E+00 ( 13.047eV) - 0.4701143E+00 ( 12.793eV) - 0.4614775E+00 ( 12.558eV) - 0.4332853E+00 ( 11.790eV) - 0.4279872E+00 ( 11.646eV) - 0.4259930E+00 ( 11.592eV) - 0.4051187E+00 ( 11.024eV) - 0.3904689E+00 ( 10.625eV) - 0.3615324E+00 ( 9.838eV) - 0.3548572E+00 ( 9.656eV) - 0.3356860E+00 ( 9.135eV) - 0.3313229E+00 ( 9.016eV) - 0.3217521E+00 ( 8.755eV) - 0.3195474E+00 ( 8.695eV) - 0.3156422E+00 ( 8.589eV) - 0.3007281E+00 ( 8.183eV) - 0.2786972E+00 ( 7.584eV) - 0.2411236E+00 ( 6.561eV) - 0.2075083E+00 ( 5.647eV) - 0.2045963E+00 ( 5.567eV) - 0.1863350E+00 ( 5.070eV) - 0.1831763E+00 ( 4.985eV) - 0.1708512E+00 ( 4.649eV) - 0.1560817E+00 ( 4.247eV) - -0.5252564E-01 ( -1.429eV) - -0.8593280E-01 ( -2.338eV) - -0.1102137E+00 ( -2.999eV) - -0.1296032E+00 ( -3.527eV) - -0.1296225E+00 ( -3.527eV) - -0.1457817E+00 ( -3.967eV) - -0.1724047E+00 ( -4.691eV) - -0.2280585E+00 ( -6.206eV) - -0.2465069E+00 ( -6.708eV) - -0.2834454E+00 ( -7.713eV) - -0.3044490E+00 ( -8.285eV) - -0.3968931E+00 ( -10.800eV) - - Total PSPW energy : -0.2085138725E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00144 -0.00446 0.00483 ) - 2 Si ( -0.00144 0.00446 -0.00483 ) - 3 Si ( 0.00129 -0.00311 0.00410 ) - 4 Si ( -0.00129 0.00311 -0.00410 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00386 -0.00031 -0.00031 ) - 7 Mg ( -0.00386 0.00031 0.00031 ) - 8 O ( -0.01306 0.00496 -0.01155 ) - 9 O ( 0.01306 -0.00496 0.01155 ) - 10 O ( -0.00647 -0.00573 0.00077 ) - 11 O ( 0.00647 0.00573 -0.00077 ) - 12 O ( -0.00169 0.00947 0.00317 ) - 13 O ( 0.00169 -0.00947 -0.00317 ) - 14 O ( 0.00232 0.01137 -0.00783 ) - 15 O ( -0.00232 -0.01137 0.00783 ) - 16 O ( 0.00127 -0.00108 -0.00037 ) - 17 O ( -0.00127 0.00108 0.00037 ) - 18 O ( 0.00271 0.00211 -0.00193 ) - 19 O ( -0.00271 -0.00211 0.00193 ) - 20 H ( 0.00116 0.00310 -0.00061 ) - 21 H ( -0.00116 -0.00310 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.405147E-01 - |F|/nion = 0.192927E-02 - max|Fatom|= 0.181263E-01 ( 0.932eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01201 0.00413 0.00381 ) - ( 0.00710 -0.00190 -0.00156 ) - ( 0.00628 -0.00174 0.00385 ) - =================================================== - |S| = 0.17012E-01 - pressure = 0.465E-02 au - = 0.137E+01 Mbar - = 0.137E+03 GPa - = 0.135E+07 atm - - - dE/da = 0.01212 - dE/db = -0.00190 - dE/dc = 0.00307 - dE/dalpha = 0.01928 - dE/dbeta = -0.04242 - dE/dgamma = -0.04234 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220474E+00 - main loop : 0.553845E+01 - epilogue : 0.357192E-01 - total : 0.579464E+01 - cputime/step: 0.138461E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.336998E-01 0.842494E-02 - dot products : 0.329813E+00 0.824533E-01 - geodesic : 0.443251E-01 0.110813E-01 - ffm_dgemm : 0.136130E-01 0.340325E-02 - fmf_dgemm : 0.406809E-01 0.101702E-01 - m_diagonalize : 0.236917E-02 0.592291E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141351E-01 0.353378E-02 - local pseudopotentials : 0.466442E-02 0.116611E-02 - non-local pseudopotentials : 0.526965E+00 0.131741E+00 - hartree potentials : 0.595808E-03 0.148952E-03 - ion-ion interaction : 0.124142E+01 0.310355E+00 - structure factors : 0.320232E-01 0.800580E-02 - phase factors : 0.729561E-04 0.182390E-04 - masking and packing : 0.444648E-01 0.111162E-01 - queue fft : 0.183562E+00 0.458905E-01 - queue fft (serial) : 0.100727E+00 0.251818E-01 - queue fft (message passing): 0.682247E-01 0.170562E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:33 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 177 -208.51387252 -7.5D-04 0.12478 0.04488 0.00093 0.00291 9646.2 - ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996009475048 48.00000000000000 3.9905249515470587E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.716 0.106 0.000 > - a2=< 0.000 10.974 0.000 > - a3=< -1.477 0.900 9.589 > - reciprocal: b1=< 0.936 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.717 b= 10.974 c= 9.744 - alpha= 84.702 beta= 98.635 gamma= 89.095 - omega= 706.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64235814 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085105128E+03 -0.22106E-04 0.40244E-02 - 20 -0.2085105533E+03 -0.40247E-06 0.12252E-05 - 30 -0.2085105543E+03 -0.17658E-07 0.41850E-07 - 40 -0.2085105544E+03 -0.55287E-09 0.15574E-08 - 50 -0.2085105544E+03 -0.36637E-09 0.21143E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085105544E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2449487595E+02 ( 0.51031E+00/electron) - hartree energy : 0.4609668736E+02 ( 0.96035E+00/electron) - exc-corr energy : -0.5249392646E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022881605E+03 ( -0.96328E+01/ion) - - kinetic (planewave) : 0.1473991629E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1439798333E+03 ( -0.29996E+01/electron) - V_nl (planewave) : -0.3244484333E+01 ( -0.67593E-01/electron) - V_Coul (planewave) : 0.9219337472E+02 ( 0.19207E+01/electron) - V_xc. (planewave) : -0.6787334405E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8338194365E+00 - - orbital energies: - 0.7142064E+00 ( 19.435eV) - 0.6137030E+00 ( 16.700eV) - 0.5843767E+00 ( 15.902eV) - 0.5695106E+00 ( 15.497eV) - 0.5617927E+00 ( 15.287eV) - 0.5529165E+00 ( 15.046eV) - 0.5509970E+00 ( 14.994eV) - 0.5420654E+00 ( 14.750eV) - 0.5359611E+00 ( 14.584eV) - 0.5197585E+00 ( 14.143eV) - 0.5126489E+00 ( 13.950eV) - 0.4895017E+00 ( 13.320eV) - 0.4812474E+00 ( 13.096eV) - 0.4716676E+00 ( 12.835eV) - 0.4615756E+00 ( 12.560eV) - 0.4336747E+00 ( 11.801eV) - 0.4290457E+00 ( 11.675eV) - 0.4251218E+00 ( 11.568eV) - 0.4067015E+00 ( 11.067eV) - 0.3905050E+00 ( 10.626eV) - 0.3621509E+00 ( 9.855eV) - 0.3560077E+00 ( 9.688eV) - 0.3365795E+00 ( 9.159eV) - 0.3321340E+00 ( 9.038eV) - 0.3225462E+00 ( 8.777eV) - 0.3203031E+00 ( 8.716eV) - 0.3159556E+00 ( 8.598eV) - 0.3011994E+00 ( 8.196eV) - 0.2793556E+00 ( 7.602eV) - 0.2423512E+00 ( 6.595eV) - 0.2070810E+00 ( 5.635eV) - 0.2049197E+00 ( 5.576eV) - 0.1869197E+00 ( 5.086eV) - 0.1829975E+00 ( 4.980eV) - 0.1714320E+00 ( 4.665eV) - 0.1563974E+00 ( 4.256eV) - -0.5103092E-01 ( -1.389eV) - -0.8493212E-01 ( -2.311eV) - -0.1097019E+00 ( -2.985eV) - -0.1286148E+00 ( -3.500eV) - -0.1289579E+00 ( -3.509eV) - -0.1450473E+00 ( -3.947eV) - -0.1713455E+00 ( -4.663eV) - -0.2278540E+00 ( -6.200eV) - -0.2459798E+00 ( -6.694eV) - -0.2837526E+00 ( -7.721eV) - -0.3036204E+00 ( -8.262eV) - -0.3970328E+00 ( -10.804eV) - - Total PSPW energy : -0.2085105544E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308856E+01 - main loop : 0.139570E+02 - epilogue : 0.368791E-01 - total : 0.170825E+02 - cputime/step: 0.150076E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114669E+00 0.123300E-02 - dot products : 0.252882E+01 0.271917E-01 - geodesic : 0.249364E+01 0.268133E-01 - ffm_dgemm : 0.496701E+00 0.534087E-02 - fmf_dgemm : 0.197485E+01 0.212350E-01 - m_diagonalize : 0.478342E-01 0.514346E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329431E+00 0.354227E-02 - local pseudopotentials : 0.701904E-03 0.754736E-05 - non-local pseudopotentials : 0.326474E+01 0.351048E-01 - hartree potentials : 0.131755E-01 0.141672E-03 - ion-ion interaction : 0.148065E+01 0.159210E-01 - structure factors : 0.109028E+00 0.117234E-02 - phase factors : 0.548363E-04 0.589637E-06 - masking and packing : 0.465953E+00 0.501025E-02 - queue fft : 0.438704E+01 0.471724E-01 - queue fft (serial) : 0.237868E+01 0.255773E-01 - queue fft (message passing): 0.167091E+01 0.179668E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:51 2011 <<< - Line search: - step= 0.90 grad=-7.5D-04 hess= 4.9D-03 energy= -208.510554 mode=bracket - new step= 0.08 predicted energy= -208.513901 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.607 gamma= 89.081 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64292167 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085138897E+03 -0.20519E-04 0.33711E-02 - 20 -0.2085139272E+03 -0.36327E-06 0.11148E-05 - 30 -0.2085139282E+03 -0.16032E-07 0.38227E-07 - 40 -0.2085139282E+03 -0.47571E-09 0.14581E-08 - 50 -0.2085139282E+03 -0.46532E-09 0.19477E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139282E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443332514E+02 ( 0.50903E+00/electron) - hartree energy : 0.4602642040E+02 ( 0.95888E+00/electron) - exc-corr energy : -0.5248982767E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022987914E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473847381E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438881008E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3248366877E+01 ( -0.67674E-01/electron) - V_Coul (planewave) : 0.9205284080E+02 ( 0.19178E+01/electron) - V_xc. (planewave) : -0.6786778615E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342207921E+00 - - orbital energies: - 0.7128845E+00 ( 19.399eV) - 0.6131070E+00 ( 16.684eV) - 0.5831359E+00 ( 15.868eV) - 0.5685377E+00 ( 15.471eV) - 0.5612570E+00 ( 15.273eV) - 0.5517406E+00 ( 15.014eV) - 0.5496346E+00 ( 14.956eV) - 0.5420116E+00 ( 14.749eV) - 0.5350960E+00 ( 14.561eV) - 0.5187126E+00 ( 14.115eV) - 0.5116060E+00 ( 13.922eV) - 0.4891680E+00 ( 13.311eV) - 0.4796086E+00 ( 13.051eV) - 0.4702463E+00 ( 12.796eV) - 0.4614867E+00 ( 12.558eV) - 0.4333154E+00 ( 11.791eV) - 0.4280731E+00 ( 11.649eV) - 0.4259146E+00 ( 11.590eV) - 0.4052318E+00 ( 11.027eV) - 0.3904678E+00 ( 10.625eV) - 0.3615811E+00 ( 9.839eV) - 0.3549488E+00 ( 9.659eV) - 0.3357556E+00 ( 9.136eV) - 0.3313904E+00 ( 9.018eV) - 0.3218212E+00 ( 8.757eV) - 0.3196116E+00 ( 8.697eV) - 0.3156737E+00 ( 8.590eV) - 0.3007681E+00 ( 8.184eV) - 0.2787547E+00 ( 7.585eV) - 0.2412193E+00 ( 6.564eV) - 0.2074749E+00 ( 5.646eV) - 0.2046257E+00 ( 5.568eV) - 0.1863845E+00 ( 5.072eV) - 0.1831631E+00 ( 4.984eV) - 0.1708970E+00 ( 4.650eV) - 0.1561149E+00 ( 4.248eV) - -0.5238969E-01 ( -1.426eV) - -0.8584394E-01 ( -2.336eV) - -0.1101674E+00 ( -2.998eV) - -0.1295158E+00 ( -3.524eV) - -0.1295670E+00 ( -3.526eV) - -0.1457207E+00 ( -3.965eV) - -0.1723113E+00 ( -4.689eV) - -0.2280364E+00 ( -6.205eV) - -0.2464631E+00 ( -6.707eV) - -0.2834665E+00 ( -7.714eV) - -0.3043756E+00 ( -8.283eV) - -0.3969000E+00 ( -10.800eV) - - Total PSPW energy : -0.2085139282E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308202E+01 - main loop : 0.146364E+02 - epilogue : 0.392520E-01 - total : 0.177577E+02 - cputime/step: 0.150891E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118921E+00 0.122599E-02 - dot products : 0.266586E+01 0.274831E-01 - geodesic : 0.280426E+01 0.289099E-01 - ffm_dgemm : 0.498465E+00 0.513881E-02 - fmf_dgemm : 0.206895E+01 0.213294E-01 - m_diagonalize : 0.479527E-01 0.494357E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343769E+00 0.354401E-02 - local pseudopotentials : 0.627995E-03 0.647417E-05 - non-local pseudopotentials : 0.334377E+01 0.344719E-01 - hartree potentials : 0.131154E-01 0.135210E-03 - ion-ion interaction : 0.147928E+01 0.152503E-01 - structure factors : 0.109932E+00 0.113332E-02 - phase factors : 0.581741E-04 0.599733E-06 - masking and packing : 0.502985E+00 0.518541E-02 - queue fft : 0.461957E+01 0.476244E-01 - queue fft (serial) : 0.251347E+01 0.259120E-01 - queue fft (message passing): 0.175931E+01 0.181372E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:08 2011 <<< - - -------- - Step 178 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92206955 5.53977792 3.01826716 - 2 Si 14.0000 4.32708382 6.43854433 6.57174760 - 3 Si 14.0000 1.93337963 9.97649902 3.41031753 - 4 Si 14.0000 3.31577374 2.00182323 6.17969723 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16091689 9.31891213 8.73606316 - 7 Mg 12.0000 4.08823648 2.65941012 0.85395160 - 8 O 8.0000 0.11300766 8.33542823 1.62364694 - 9 O 8.0000 5.13614571 3.64289402 7.96636782 - 10 O 8.0000 3.50110190 7.26796945 3.34692347 - 11 O 8.0000 1.74805147 4.71035280 6.24309129 - 12 O 8.0000 0.46956911 6.00492530 9.51062915 - 13 O 8.0000 4.77958426 5.97339694 0.07938561 - 14 O 8.0000 1.25567034 2.21127710 2.38661973 - 15 O 8.0000 3.99348303 9.76704515 7.20339503 - 16 O 8.0000 4.54010588 11.36306476 3.50810928 - 17 O 8.0000 0.70904749 0.61525749 6.08190548 - 18 O 8.0000 0.10498393 7.82910131 5.57344864 - 19 O 8.0000 5.14416944 4.14922093 4.01656612 - 20 H 1.0000 5.49743815 9.37775712 4.82239922 - 21 H 1.0000 -0.24828478 2.60056513 4.76761555 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.607 gamma= 89.081 - omega= 707.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:08 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.607 gamma= 89.081 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64292167 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085139282E+03 -0.14145E-09 0.14790E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139282E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443332523E+02 ( 0.50903E+00/electron) - hartree energy : 0.4602642048E+02 ( 0.95888E+00/electron) - exc-corr energy : -0.5248982764E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022987914E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473847384E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438881006E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3248367451E+01 ( -0.67674E-01/electron) - V_Coul (planewave) : 0.9205284097E+02 ( 0.19178E+01/electron) - V_xc. (planewave) : -0.6786778611E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342207918E+00 - - orbital energies: - 0.7128845E+00 ( 19.399eV) - 0.6131070E+00 ( 16.684eV) - 0.5831359E+00 ( 15.868eV) - 0.5685377E+00 ( 15.471eV) - 0.5612570E+00 ( 15.273eV) - 0.5517406E+00 ( 15.014eV) - 0.5496346E+00 ( 14.956eV) - 0.5420116E+00 ( 14.749eV) - 0.5350960E+00 ( 14.561eV) - 0.5187126E+00 ( 14.115eV) - 0.5116060E+00 ( 13.922eV) - 0.4891680E+00 ( 13.311eV) - 0.4796086E+00 ( 13.051eV) - 0.4702463E+00 ( 12.796eV) - 0.4614867E+00 ( 12.558eV) - 0.4333154E+00 ( 11.791eV) - 0.4280731E+00 ( 11.649eV) - 0.4259146E+00 ( 11.590eV) - 0.4052318E+00 ( 11.027eV) - 0.3904678E+00 ( 10.625eV) - 0.3615811E+00 ( 9.839eV) - 0.3549488E+00 ( 9.659eV) - 0.3357556E+00 ( 9.136eV) - 0.3313904E+00 ( 9.018eV) - 0.3218212E+00 ( 8.757eV) - 0.3196116E+00 ( 8.697eV) - 0.3156737E+00 ( 8.590eV) - 0.3007681E+00 ( 8.184eV) - 0.2787547E+00 ( 7.585eV) - 0.2412193E+00 ( 6.564eV) - 0.2074749E+00 ( 5.646eV) - 0.2046257E+00 ( 5.568eV) - 0.1863845E+00 ( 5.072eV) - 0.1831631E+00 ( 4.984eV) - 0.1708971E+00 ( 4.650eV) - 0.1561149E+00 ( 4.248eV) - -0.5238969E-01 ( -1.426eV) - -0.8584394E-01 ( -2.336eV) - -0.1101674E+00 ( -2.998eV) - -0.1295158E+00 ( -3.524eV) - -0.1295670E+00 ( -3.526eV) - -0.1457207E+00 ( -3.965eV) - -0.1723113E+00 ( -4.689eV) - -0.2280364E+00 ( -6.205eV) - -0.2464631E+00 ( -6.707eV) - -0.2834665E+00 ( -7.714eV) - -0.3043756E+00 ( -8.283eV) - -0.3969000E+00 ( -10.800eV) - - Total PSPW energy : -0.2085139282E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00138 -0.00443 0.00473 ) - 2 Si ( -0.00138 0.00443 -0.00473 ) - 3 Si ( 0.00127 -0.00282 0.00417 ) - 4 Si ( -0.00127 0.00282 -0.00417 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00367 -0.00026 -0.00022 ) - 7 Mg ( -0.00367 0.00026 0.00022 ) - 8 O ( -0.01301 0.00523 -0.01181 ) - 9 O ( 0.01301 -0.00523 0.01181 ) - 10 O ( -0.00667 -0.00586 0.00071 ) - 11 O ( 0.00667 0.00586 -0.00071 ) - 12 O ( -0.00168 0.00931 0.00302 ) - 13 O ( 0.00168 -0.00931 -0.00302 ) - 14 O ( 0.00212 0.01130 -0.00778 ) - 15 O ( -0.00212 -0.01130 0.00778 ) - 16 O ( 0.00136 -0.00093 -0.00031 ) - 17 O ( -0.00136 0.00093 0.00031 ) - 18 O ( 0.00261 0.00243 -0.00193 ) - 19 O ( -0.00261 -0.00243 0.00193 ) - 20 H ( 0.00108 0.00310 -0.00060 ) - 21 H ( -0.00108 -0.00310 0.00060 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.405314E-01 - |F|/nion = 0.193007E-02 - max|Fatom|= 0.183283E-01 ( 0.942eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01164 0.00420 0.00390 ) - ( 0.00720 -0.00209 -0.00163 ) - ( 0.00641 -0.00181 0.00387 ) - =================================================== - |S| = 0.16931E-01 - pressure = 0.448E-02 au - = 0.132E+01 Mbar - = 0.132E+03 GPa - = 0.130E+07 atm - - - dE/da = 0.01176 - dE/db = -0.00209 - dE/dc = 0.00307 - dE/dalpha = 0.02004 - dE/dbeta = -0.04332 - dE/dgamma = -0.04302 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225321E+00 - main loop : 0.555218E+01 - epilogue : 0.390530E-01 - total : 0.581656E+01 - cputime/step: 0.138805E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.348725E-01 0.871813E-02 - dot products : 0.308337E+00 0.770843E-01 - geodesic : 0.448089E-01 0.112022E-01 - ffm_dgemm : 0.147221E-01 0.368053E-02 - fmf_dgemm : 0.425103E-01 0.106276E-01 - m_diagonalize : 0.248218E-02 0.620544E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141952E-01 0.354880E-02 - local pseudopotentials : 0.509644E-02 0.127411E-02 - non-local pseudopotentials : 0.495260E+00 0.123815E+00 - hartree potentials : 0.565767E-03 0.141442E-03 - ion-ion interaction : 0.124172E+01 0.310430E+00 - structure factors : 0.314572E-01 0.786430E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.535877E-01 0.133969E-01 - queue fft : 0.197701E+00 0.494253E-01 - queue fft (serial) : 0.104449E+00 0.261122E-01 - queue fft (message passing): 0.789819E-01 0.197455E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:14 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 178 -208.51392821 -5.6D-05 0.12397 0.04487 0.00010 0.00059 9686.8 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996012199696 48.00000000000000 3.9878003043725130E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.714 0.104 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.484 0.902 9.588 > - reciprocal: b1=< 0.936 0.000 0.145 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.715 b= 10.975 c= 9.744 - alpha= 84.690 beta= 98.673 gamma= 89.115 - omega= 706.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64218067 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085107121E+03 -0.34189E-04 0.57423E-02 - 20 -0.2085107755E+03 -0.65753E-06 0.19159E-05 - 30 -0.2085107772E+03 -0.29200E-07 0.66280E-07 - 40 -0.2085107773E+03 -0.95568E-09 0.24852E-08 - 50 -0.2085107773E+03 -0.65863E-09 0.33403E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085107773E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2451212712E+02 ( 0.51067E+00/electron) - hartree energy : 0.4612590755E+02 ( 0.96096E+00/electron) - exc-corr energy : -0.5249672871E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2022773983E+03 ( -0.96323E+01/ion) - - kinetic (planewave) : 0.1474127467E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1440291500E+03 ( -0.30006E+01/electron) - V_nl (planewave) : -0.3246154414E+01 ( -0.67628E-01/electron) - V_Coul (planewave) : 0.9225181510E+02 ( 0.19219E+01/electron) - V_xc. (planewave) : -0.6787713020E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8337177234E+00 - - orbital energies: - 0.7150780E+00 ( 19.458eV) - 0.6138103E+00 ( 16.703eV) - 0.5847647E+00 ( 15.912eV) - 0.5698720E+00 ( 15.507eV) - 0.5620282E+00 ( 15.294eV) - 0.5534079E+00 ( 15.059eV) - 0.5512825E+00 ( 15.001eV) - 0.5419556E+00 ( 14.747eV) - 0.5363224E+00 ( 14.594eV) - 0.5200531E+00 ( 14.151eV) - 0.5128571E+00 ( 13.956eV) - 0.4896153E+00 ( 13.323eV) - 0.4814741E+00 ( 13.102eV) - 0.4721726E+00 ( 12.849eV) - 0.4614916E+00 ( 12.558eV) - 0.4337931E+00 ( 11.804eV) - 0.4292961E+00 ( 11.682eV) - 0.4248367E+00 ( 11.560eV) - 0.4071103E+00 ( 11.078eV) - 0.3904153E+00 ( 10.624eV) - 0.3624697E+00 ( 9.863eV) - 0.3563549E+00 ( 9.697eV) - 0.3368391E+00 ( 9.166eV) - 0.3323145E+00 ( 9.043eV) - 0.3228283E+00 ( 8.785eV) - 0.3205486E+00 ( 8.723eV) - 0.3159081E+00 ( 8.596eV) - 0.3013432E+00 ( 8.200eV) - 0.2796423E+00 ( 7.610eV) - 0.2426146E+00 ( 6.602eV) - 0.2069506E+00 ( 5.631eV) - 0.2048702E+00 ( 5.575eV) - 0.1870195E+00 ( 5.089eV) - 0.1828137E+00 ( 4.975eV) - 0.1715254E+00 ( 4.667eV) - 0.1565240E+00 ( 4.259eV) - -0.5059433E-01 ( -1.377eV) - -0.8472980E-01 ( -2.306eV) - -0.1095674E+00 ( -2.982eV) - -0.1284306E+00 ( -3.495eV) - -0.1288806E+00 ( -3.507eV) - -0.1448289E+00 ( -3.941eV) - -0.1709962E+00 ( -4.653eV) - -0.2277420E+00 ( -6.197eV) - -0.2458522E+00 ( -6.690eV) - -0.2840530E+00 ( -7.730eV) - -0.3033266E+00 ( -8.254eV) - -0.3971383E+00 ( -10.807eV) - - Total PSPW energy : -0.2085107773E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308241E+01 - main loop : 0.142062E+02 - epilogue : 0.355561E-01 - total : 0.173242E+02 - cputime/step: 0.149539E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117359E+00 0.123535E-02 - dot products : 0.258011E+01 0.271591E-01 - geodesic : 0.256331E+01 0.269822E-01 - ffm_dgemm : 0.498291E+00 0.524517E-02 - fmf_dgemm : 0.199382E+01 0.209876E-01 - m_diagonalize : 0.478411E-01 0.503590E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336522E+00 0.354234E-02 - local pseudopotentials : 0.574827E-03 0.605081E-05 - non-local pseudopotentials : 0.331512E+01 0.348960E-01 - hartree potentials : 0.130820E-01 0.137706E-03 - ion-ion interaction : 0.147736E+01 0.155511E-01 - structure factors : 0.109406E+00 0.115164E-02 - phase factors : 0.629425E-04 0.662553E-06 - masking and packing : 0.478339E+00 0.503515E-02 - queue fft : 0.449185E+01 0.472826E-01 - queue fft (serial) : 0.243361E+01 0.256169E-01 - queue fft (message passing): 0.171509E+01 0.180536E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:31 2011 <<< - Line search: - step= 0.90 grad=-9.9D-04 hess= 5.0D-03 energy= -208.510777 mode=bracket - new step= 0.10 predicted energy= -208.513977 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.107 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.708 beta= 98.615 gamma= 89.084 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64284021 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085101752E+03 -0.26882E-04 0.45421E-02 - 20 -0.2085102251E+03 -0.51739E-06 0.14641E-05 - 30 -0.2085102264E+03 -0.23114E-07 0.53542E-07 - 40 -0.2085102265E+03 -0.62634E-09 0.19647E-08 - 50 -0.2085102265E+03 -0.53839E-09 0.25064E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102265E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2444246290E+02 ( 0.50922E+00/electron) - hartree energy : 0.4603387026E+02 ( 0.95904E+00/electron) - exc-corr energy : -0.5248984204E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022968038E+03 ( -0.96332E+01/ion) - - kinetic (planewave) : 0.1473783388E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438931030E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3242686714E+01 ( -0.67556E-01/electron) - V_Coul (planewave) : 0.9206774051E+02 ( 0.19181E+01/electron) - V_xc. (planewave) : -0.6786782668E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341515917E+00 - - orbital energies: - 0.7131352E+00 ( 19.406eV) - 0.6131737E+00 ( 16.685eV) - 0.5832985E+00 ( 15.872eV) - 0.5685983E+00 ( 15.472eV) - 0.5613433E+00 ( 15.275eV) - 0.5519338E+00 ( 15.019eV) - 0.5499664E+00 ( 14.965eV) - 0.5420498E+00 ( 14.750eV) - 0.5352510E+00 ( 14.565eV) - 0.5187711E+00 ( 14.117eV) - 0.5117135E+00 ( 13.925eV) - 0.4892327E+00 ( 13.313eV) - 0.4798518E+00 ( 13.058eV) - 0.4704519E+00 ( 12.802eV) - 0.4614633E+00 ( 12.557eV) - 0.4334084E+00 ( 11.794eV) - 0.4282562E+00 ( 11.654eV) - 0.4258648E+00 ( 11.588eV) - 0.4056536E+00 ( 11.038eV) - 0.3905225E+00 ( 10.627eV) - 0.3617068E+00 ( 9.843eV) - 0.3551619E+00 ( 9.665eV) - 0.3358832E+00 ( 9.140eV) - 0.3315105E+00 ( 9.021eV) - 0.3219646E+00 ( 8.761eV) - 0.3197283E+00 ( 8.700eV) - 0.3156657E+00 ( 8.590eV) - 0.3008341E+00 ( 8.186eV) - 0.2788373E+00 ( 7.588eV) - 0.2414362E+00 ( 6.570eV) - 0.2073636E+00 ( 5.643eV) - 0.2046270E+00 ( 5.568eV) - 0.1864504E+00 ( 5.074eV) - 0.1831316E+00 ( 4.983eV) - 0.1710141E+00 ( 4.654eV) - 0.1561204E+00 ( 4.248eV) - -0.5228488E-01 ( -1.423eV) - -0.8573419E-01 ( -2.333eV) - -0.1101475E+00 ( -2.997eV) - -0.1294367E+00 ( -3.522eV) - -0.1294793E+00 ( -3.523eV) - -0.1456027E+00 ( -3.962eV) - -0.1721965E+00 ( -4.686eV) - -0.2280347E+00 ( -6.205eV) - -0.2464013E+00 ( -6.705eV) - -0.2835641E+00 ( -7.716eV) - -0.3042981E+00 ( -8.280eV) - -0.3969640E+00 ( -10.802eV) - - Total PSPW energy : -0.2085102265E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307235E+01 - main loop : 0.145552E+02 - epilogue : 0.360901E-01 - total : 0.176637E+02 - cputime/step: 0.150054E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118940E+00 0.122619E-02 - dot products : 0.270595E+01 0.278964E-01 - geodesic : 0.273101E+01 0.281547E-01 - ffm_dgemm : 0.500719E+00 0.516205E-02 - fmf_dgemm : 0.199854E+01 0.206035E-01 - m_diagonalize : 0.481896E-01 0.496800E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343527E+00 0.354152E-02 - local pseudopotentials : 0.559092E-03 0.576383E-05 - non-local pseudopotentials : 0.338951E+01 0.349434E-01 - hartree potentials : 0.133159E-01 0.137277E-03 - ion-ion interaction : 0.147798E+01 0.152369E-01 - structure factors : 0.110235E+00 0.113645E-02 - phase factors : 0.581741E-04 0.599733E-06 - masking and packing : 0.483702E+00 0.498662E-02 - queue fft : 0.457509E+01 0.471659E-01 - queue fft (serial) : 0.247904E+01 0.255571E-01 - queue fft (message passing): 0.174421E+01 0.179815E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.609 gamma= 89.082 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64290131 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085139518E+03 -0.39719E-06 0.44469E-04 - 20 -0.2085139525E+03 -0.67651E-08 0.31305E-07 - 30 -0.2085139525E+03 -0.82186E-09 0.35365E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139525E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443553412E+02 ( 0.50907E+00/electron) - hartree energy : 0.4602921422E+02 ( 0.95894E+00/electron) - exc-corr energy : -0.5249003195E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022983031E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473857354E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438921316E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3248435568E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9205842843E+02 ( 0.19179E+01/electron) - V_xc. (planewave) : -0.6786806255E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342069261E+00 - - orbital energies: - 0.7129423E+00 ( 19.400eV) - 0.6131271E+00 ( 16.684eV) - 0.5831812E+00 ( 15.869eV) - 0.5685785E+00 ( 15.472eV) - 0.5612778E+00 ( 15.273eV) - 0.5517863E+00 ( 15.015eV) - 0.5496766E+00 ( 14.958eV) - 0.5420078E+00 ( 14.749eV) - 0.5351300E+00 ( 14.562eV) - 0.5187528E+00 ( 14.116eV) - 0.5116420E+00 ( 13.923eV) - 0.4891810E+00 ( 13.311eV) - 0.4796584E+00 ( 13.052eV) - 0.4702998E+00 ( 12.798eV) - 0.4614872E+00 ( 12.558eV) - 0.4333282E+00 ( 11.792eV) - 0.4281061E+00 ( 11.649eV) - 0.4258839E+00 ( 11.589eV) - 0.4052770E+00 ( 11.028eV) - 0.3904662E+00 ( 10.625eV) - 0.3616045E+00 ( 9.840eV) - 0.3549860E+00 ( 9.660eV) - 0.3357828E+00 ( 9.137eV) - 0.3314160E+00 ( 9.018eV) - 0.3218510E+00 ( 8.758eV) - 0.3196377E+00 ( 8.698eV) - 0.3156824E+00 ( 8.590eV) - 0.3007845E+00 ( 8.185eV) - 0.2787799E+00 ( 7.586eV) - 0.2412549E+00 ( 6.565eV) - 0.2074612E+00 ( 5.645eV) - 0.2046337E+00 ( 5.568eV) - 0.1864024E+00 ( 5.072eV) - 0.1831551E+00 ( 4.984eV) - 0.1709145E+00 ( 4.651eV) - 0.1561297E+00 ( 4.249eV) - -0.5233579E-01 ( -1.424eV) - -0.8581052E-01 ( -2.335eV) - -0.1101498E+00 ( -2.997eV) - -0.1294844E+00 ( -3.523eV) - -0.1295478E+00 ( -3.525eV) - -0.1456961E+00 ( -3.965eV) - -0.1722734E+00 ( -4.688eV) - -0.2280260E+00 ( -6.205eV) - -0.2464463E+00 ( -6.706eV) - -0.2834802E+00 ( -7.714eV) - -0.3043449E+00 ( -8.282eV) - -0.3969042E+00 ( -10.800eV) - - Total PSPW energy : -0.2085139525E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307125E+01 - main loop : 0.916829E+01 - epilogue : 0.390480E-01 - total : 0.122786E+02 - cputime/step: 0.150300E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.770326E-01 0.126283E-02 - dot products : 0.163175E+01 0.267499E-01 - geodesic : 0.177615E+01 0.291172E-01 - ffm_dgemm : 0.325606E+00 0.533780E-02 - fmf_dgemm : 0.131608E+01 0.215750E-01 - m_diagonalize : 0.313094E-01 0.513268E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.216274E+00 0.354548E-02 - local pseudopotentials : 0.724077E-03 0.118701E-04 - non-local pseudopotentials : 0.200177E+01 0.328159E-01 - hartree potentials : 0.798464E-02 0.130896E-03 - ion-ion interaction : 0.887624E+00 0.145512E-01 - structure factors : 0.659065E-01 0.108043E-02 - phase factors : 0.600815E-04 0.984942E-06 - masking and packing : 0.339756E+00 0.556977E-02 - queue fft : 0.297267E+01 0.487323E-01 - queue fft (serial) : 0.160746E+01 0.263518E-01 - queue fft (message passing): 0.115069E+01 0.188638E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:01 2011 <<< -warning: line search wanted E= -208.513977 found E= -208.510226 Backtracked to alpha= 0.02 - - -------- - Step 179 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92208331 5.53954701 3.01836288 - 2 Si 14.0000 4.32654893 6.43882457 6.57159676 - 3 Si 14.0000 1.93315782 9.97593577 3.41079751 - 4 Si 14.0000 3.31547442 2.00243580 6.17916213 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16085143 9.31908448 8.73621593 - 7 Mg 12.0000 4.08778081 2.65928710 0.85374371 - 8 O 8.0000 0.11294971 8.33543478 1.62370624 - 9 O 8.0000 5.13568252 3.64293680 7.96625340 - 10 O 8.0000 3.50131791 7.26787475 3.34677467 - 11 O 8.0000 1.74731433 4.71049682 6.24318497 - 12 O 8.0000 0.46909633 6.00514746 9.51068260 - 13 O 8.0000 4.77953591 5.97322411 0.07927703 - 14 O 8.0000 1.25556784 2.21166121 2.38674361 - 15 O 8.0000 3.99306440 9.76671036 7.20321603 - 16 O 8.0000 4.53968223 11.36297516 3.50784254 - 17 O 8.0000 0.70895000 0.61539642 6.08211710 - 18 O 8.0000 0.10507022 7.82918668 5.57331132 - 19 O 8.0000 5.14356202 4.14918490 4.01664831 - 20 H 1.0000 5.49725988 9.37793525 4.82238505 - 21 H 1.0000 -0.24862764 2.60043633 4.76757458 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.609 gamma= 89.082 - omega= 707.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:01 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.609 gamma= 89.082 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64290131 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085139525E+03 -0.40278E-09 0.50560E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139525E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443553417E+02 ( 0.50907E+00/electron) - hartree energy : 0.4602921429E+02 ( 0.95894E+00/electron) - exc-corr energy : -0.5249003202E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022983031E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473857363E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438921318E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3248436167E+01 ( -0.67676E-01/electron) - V_Coul (planewave) : 0.9205842857E+02 ( 0.19179E+01/electron) - V_xc. (planewave) : -0.6786806265E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342069267E+00 - - orbital energies: - 0.7129424E+00 ( 19.400eV) - 0.6131271E+00 ( 16.684eV) - 0.5831812E+00 ( 15.869eV) - 0.5685785E+00 ( 15.472eV) - 0.5612778E+00 ( 15.273eV) - 0.5517863E+00 ( 15.015eV) - 0.5496765E+00 ( 14.958eV) - 0.5420078E+00 ( 14.749eV) - 0.5351300E+00 ( 14.562eV) - 0.5187528E+00 ( 14.116eV) - 0.5116420E+00 ( 13.923eV) - 0.4891810E+00 ( 13.311eV) - 0.4796584E+00 ( 13.052eV) - 0.4702998E+00 ( 12.798eV) - 0.4614872E+00 ( 12.558eV) - 0.4333282E+00 ( 11.792eV) - 0.4281061E+00 ( 11.649eV) - 0.4258839E+00 ( 11.589eV) - 0.4052769E+00 ( 11.028eV) - 0.3904662E+00 ( 10.625eV) - 0.3616045E+00 ( 9.840eV) - 0.3549860E+00 ( 9.660eV) - 0.3357828E+00 ( 9.137eV) - 0.3314160E+00 ( 9.018eV) - 0.3218510E+00 ( 8.758eV) - 0.3196377E+00 ( 8.698eV) - 0.3156824E+00 ( 8.590eV) - 0.3007845E+00 ( 8.185eV) - 0.2787799E+00 ( 7.586eV) - 0.2412549E+00 ( 6.565eV) - 0.2074612E+00 ( 5.645eV) - 0.2046337E+00 ( 5.568eV) - 0.1864024E+00 ( 5.072eV) - 0.1831551E+00 ( 4.984eV) - 0.1709144E+00 ( 4.651eV) - 0.1561297E+00 ( 4.249eV) - -0.5233581E-01 ( -1.424eV) - -0.8581055E-01 ( -2.335eV) - -0.1101498E+00 ( -2.997eV) - -0.1294844E+00 ( -3.523eV) - -0.1295478E+00 ( -3.525eV) - -0.1456961E+00 ( -3.965eV) - -0.1722734E+00 ( -4.688eV) - -0.2280260E+00 ( -6.205eV) - -0.2464463E+00 ( -6.706eV) - -0.2834802E+00 ( -7.714eV) - -0.3043449E+00 ( -8.282eV) - -0.3969042E+00 ( -10.800eV) - - Total PSPW energy : -0.2085139525E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00134 -0.00441 0.00468 ) - 2 Si ( -0.00134 0.00441 -0.00468 ) - 3 Si ( 0.00126 -0.00271 0.00420 ) - 4 Si ( -0.00126 0.00271 -0.00420 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00360 -0.00024 -0.00018 ) - 7 Mg ( -0.00360 0.00024 0.00018 ) - 8 O ( -0.01299 0.00529 -0.01190 ) - 9 O ( 0.01299 -0.00529 0.01190 ) - 10 O ( -0.00673 -0.00591 0.00067 ) - 11 O ( 0.00673 0.00591 -0.00067 ) - 12 O ( -0.00167 0.00925 0.00296 ) - 13 O ( 0.00167 -0.00925 -0.00296 ) - 14 O ( 0.00205 0.01129 -0.00776 ) - 15 O ( -0.00205 -0.01129 0.00776 ) - 16 O ( 0.00140 -0.00085 -0.00031 ) - 17 O ( -0.00140 0.00085 0.00031 ) - 18 O ( 0.00257 0.00251 -0.00192 ) - 19 O ( -0.00257 -0.00251 0.00192 ) - 20 H ( 0.00105 0.00311 -0.00060 ) - 21 H ( -0.00105 -0.00311 0.00060 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.405285E-01 - |F|/nion = 0.192993E-02 - max|Fatom|= 0.183966E-01 ( 0.946eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01149 0.00422 0.00392 ) - ( 0.00723 -0.00217 -0.00166 ) - ( 0.00645 -0.00183 0.00386 ) - =================================================== - |S| = 0.16873E-01 - pressure = 0.440E-02 au - = 0.129E+01 Mbar - = 0.129E+03 GPa - = 0.128E+07 atm - - - dE/da = 0.01160 - dE/db = -0.00217 - dE/dc = 0.00306 - dE/dalpha = 0.02031 - dE/dbeta = -0.04353 - dE/dgamma = -0.04317 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225195E+00 - main loop : 0.552603E+01 - epilogue : 0.367401E-01 - total : 0.578797E+01 - cputime/step: 0.138151E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342243E-01 0.855607E-02 - dot products : 0.315799E+00 0.789498E-01 - geodesic : 0.449829E-01 0.112457E-01 - ffm_dgemm : 0.146508E-01 0.366271E-02 - fmf_dgemm : 0.425167E-01 0.106292E-01 - m_diagonalize : 0.251412E-02 0.628531E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141890E-01 0.354725E-02 - local pseudopotentials : 0.512290E-02 0.128073E-02 - non-local pseudopotentials : 0.505316E+00 0.126329E+00 - hartree potentials : 0.571012E-03 0.142753E-03 - ion-ion interaction : 0.124119E+01 0.310297E+00 - structure factors : 0.319939E-01 0.799847E-02 - phase factors : 0.622272E-04 0.155568E-04 - masking and packing : 0.512354E-01 0.128089E-01 - queue fft : 0.197662E+00 0.494154E-01 - queue fft (serial) : 0.104346E+00 0.260865E-01 - queue fft (message passing): 0.790501E-01 0.197625E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:07 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 179 -208.51395255 -2.4D-05 0.12383 0.04485 0.00004 0.00023 9739.9 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996013554667 48.00000000000001 3.9864453327709271E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.103 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.486 0.902 9.588 > - reciprocal: b1=< 0.936 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.713 b= 10.975 c= 9.744 - alpha= 84.686 beta= 98.690 gamma= 89.123 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64204730 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085108566E+03 -0.57352E-04 0.92571E-02 - 20 -0.2085109633E+03 -0.11223E-05 0.32032E-05 - 30 -0.2085109661E+03 -0.49832E-07 0.10788E-06 - 40 -0.2085109663E+03 -0.16876E-08 0.42831E-08 - 50 -0.2085109663E+03 -0.87505E-09 0.18461E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085109663E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452562068E+02 ( 0.51095E+00/electron) - hartree energy : 0.4617083948E+02 ( 0.96189E+00/electron) - exc-corr energy : -0.5249800455E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2022467320E+03 ( -0.96308E+01/ion) - - kinetic (planewave) : 0.1474192036E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1441096547E+03 ( -0.30023E+01/electron) - V_nl (planewave) : -0.3246618140E+01 ( -0.67638E-01/electron) - V_Coul (planewave) : 0.9234167897E+02 ( 0.19238E+01/electron) - V_xc. (planewave) : -0.6787898908E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336334746E+00 - - orbital energies: - 0.7158621E+00 ( 19.480eV) - 0.6138698E+00 ( 16.704eV) - 0.5851857E+00 ( 15.924eV) - 0.5702848E+00 ( 15.518eV) - 0.5622380E+00 ( 15.299eV) - 0.5538945E+00 ( 15.072eV) - 0.5515519E+00 ( 15.009eV) - 0.5417427E+00 ( 14.742eV) - 0.5365798E+00 ( 14.601eV) - 0.5203986E+00 ( 14.161eV) - 0.5130681E+00 ( 13.961eV) - 0.4897085E+00 ( 13.326eV) - 0.4816859E+00 ( 13.107eV) - 0.4727115E+00 ( 12.863eV) - 0.4614288E+00 ( 12.556eV) - 0.4338858E+00 ( 11.807eV) - 0.4294551E+00 ( 11.686eV) - 0.4244118E+00 ( 11.549eV) - 0.4075689E+00 ( 11.091eV) - 0.3901361E+00 ( 10.616eV) - 0.3627290E+00 ( 9.870eV) - 0.3567098E+00 ( 9.707eV) - 0.3370926E+00 ( 9.173eV) - 0.3324017E+00 ( 9.045eV) - 0.3230460E+00 ( 8.791eV) - 0.3207675E+00 ( 8.729eV) - 0.3157677E+00 ( 8.593eV) - 0.3014374E+00 ( 8.203eV) - 0.2798885E+00 ( 7.616eV) - 0.2428316E+00 ( 6.608eV) - 0.2067711E+00 ( 5.627eV) - 0.2047352E+00 ( 5.571eV) - 0.1870928E+00 ( 5.091eV) - 0.1825414E+00 ( 4.967eV) - 0.1715370E+00 ( 4.668eV) - 0.1566394E+00 ( 4.262eV) - -0.5019000E-01 ( -1.366eV) - -0.8459904E-01 ( -2.302eV) - -0.1094609E+00 ( -2.979eV) - -0.1283039E+00 ( -3.491eV) - -0.1288823E+00 ( -3.507eV) - -0.1446143E+00 ( -3.935eV) - -0.1705985E+00 ( -4.642eV) - -0.2277306E+00 ( -6.197eV) - -0.2456925E+00 ( -6.686eV) - -0.2844893E+00 ( -7.741eV) - -0.3029798E+00 ( -8.245eV) - -0.3973059E+00 ( -10.811eV) - - Total PSPW energy : -0.2085109663E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308875E+01 - main loop : 0.142760E+02 - epilogue : 0.358472E-01 - total : 0.174005E+02 - cputime/step: 0.150273E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.115827E+00 0.121923E-02 - dot products : 0.261335E+01 0.275089E-01 - geodesic : 0.262322E+01 0.276128E-01 - ffm_dgemm : 0.508162E+00 0.534907E-02 - fmf_dgemm : 0.202327E+01 0.212976E-01 - m_diagonalize : 0.486760E-01 0.512379E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336376E+00 0.354080E-02 - local pseudopotentials : 0.540972E-03 0.569444E-05 - non-local pseudopotentials : 0.332898E+01 0.350419E-01 - hartree potentials : 0.133929E-01 0.140978E-03 - ion-ion interaction : 0.147784E+01 0.155562E-01 - structure factors : 0.109324E+00 0.115078E-02 - phase factors : 0.557899E-04 0.587263E-06 - masking and packing : 0.471964E+00 0.496804E-02 - queue fft : 0.447131E+01 0.470665E-01 - queue fft (serial) : 0.242882E+01 0.255666E-01 - queue fft (message passing): 0.169930E+01 0.178874E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:25 2011 <<< - Line search: - step= 1.00 grad=-1.2D-03 hess= 4.2D-03 energy= -208.510966 mode=bracket - new step= 0.14 predicted energy= -208.514036 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.721 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.621 gamma= 89.087 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64278082 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102327E+03 -0.42109E-04 0.68182E-02 - 20 -0.2085103112E+03 -0.82460E-06 0.22983E-05 - 30 -0.2085103133E+03 -0.36582E-07 0.80582E-07 - 40 -0.2085103134E+03 -0.12508E-08 0.31379E-08 - 50 -0.2085103134E+03 -0.88411E-09 0.42252E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085103134E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2444878370E+02 ( 0.50935E+00/electron) - hartree energy : 0.4604551120E+02 ( 0.95928E+00/electron) - exc-corr energy : -0.5249040103E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022917875E+03 ( -0.96329E+01/ion) - - kinetic (planewave) : 0.1473811307E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1439117893E+03 ( -0.29982E+01/electron) - V_nl (planewave) : -0.3242977415E+01 ( -0.67562E-01/electron) - V_Coul (planewave) : 0.9209102239E+02 ( 0.19186E+01/electron) - V_xc. (planewave) : -0.6786860267E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341118461E+00 - - orbital energies: - 0.7133666E+00 ( 19.412eV) - 0.6132224E+00 ( 16.687eV) - 0.5834480E+00 ( 15.877eV) - 0.5687407E+00 ( 15.476eV) - 0.5614140E+00 ( 15.277eV) - 0.5520931E+00 ( 15.023eV) - 0.5500892E+00 ( 14.969eV) - 0.5420079E+00 ( 14.749eV) - 0.5353556E+00 ( 14.568eV) - 0.5189019E+00 ( 14.120eV) - 0.5118154E+00 ( 13.927eV) - 0.4892731E+00 ( 13.314eV) - 0.4799783E+00 ( 13.061eV) - 0.4706342E+00 ( 12.807eV) - 0.4614528E+00 ( 12.557eV) - 0.4334468E+00 ( 11.795eV) - 0.4283457E+00 ( 11.656eV) - 0.4257459E+00 ( 11.585eV) - 0.4058063E+00 ( 11.043eV) - 0.3904826E+00 ( 10.626eV) - 0.3617882E+00 ( 9.845eV) - 0.3552866E+00 ( 9.668eV) - 0.3359680E+00 ( 9.142eV) - 0.3315747E+00 ( 9.023eV) - 0.3220592E+00 ( 8.764eV) - 0.3198121E+00 ( 8.703eV) - 0.3156639E+00 ( 8.590eV) - 0.3008804E+00 ( 8.187eV) - 0.2789226E+00 ( 7.590eV) - 0.2415342E+00 ( 6.573eV) - 0.2073061E+00 ( 5.641eV) - 0.2046221E+00 ( 5.568eV) - 0.1864941E+00 ( 5.075eV) - 0.1830809E+00 ( 4.982eV) - 0.1710527E+00 ( 4.655eV) - 0.1561692E+00 ( 4.250eV) - -0.5212021E-01 ( -1.418eV) - -0.8564495E-01 ( -2.331eV) - -0.1100987E+00 ( -2.996eV) - -0.1293568E+00 ( -3.520eV) - -0.1294415E+00 ( -3.522eV) - -0.1455233E+00 ( -3.960eV) - -0.1720640E+00 ( -4.682eV) - -0.2280117E+00 ( -6.205eV) - -0.2463472E+00 ( -6.704eV) - -0.2836508E+00 ( -7.719eV) - -0.3041892E+00 ( -8.277eV) - -0.3969949E+00 ( -10.803eV) - - Total PSPW energy : -0.2085103134E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307236E+01 - main loop : 0.139817E+02 - epilogue : 0.387020E-01 - total : 0.170928E+02 - cputime/step: 0.151975E+00 ( 92 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113688E+00 0.123574E-02 - dot products : 0.256651E+01 0.278968E-01 - geodesic : 0.264626E+01 0.287637E-01 - ffm_dgemm : 0.498780E+00 0.542153E-02 - fmf_dgemm : 0.196980E+01 0.214109E-01 - m_diagonalize : 0.481768E-01 0.523660E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.326041E+00 0.354392E-02 - local pseudopotentials : 0.539064E-03 0.585940E-05 - non-local pseudopotentials : 0.318820E+01 0.346544E-01 - hartree potentials : 0.127127E-01 0.138182E-03 - ion-ion interaction : 0.147837E+01 0.160692E-01 - structure factors : 0.107190E+00 0.116510E-02 - phase factors : 0.553131E-04 0.601229E-06 - masking and packing : 0.468159E+00 0.508868E-02 - queue fft : 0.435974E+01 0.473885E-01 - queue fft (serial) : 0.235814E+01 0.256319E-01 - queue fft (message passing): 0.166665E+01 0.181157E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.612 gamma= 89.083 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64287119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085101960E+03 -0.64095E-06 0.10392E-03 - 20 -0.2085101972E+03 -0.12584E-07 0.34356E-07 - 30 -0.2085101972E+03 -0.65522E-09 0.12050E-08 - 40 -0.2085101972E+03 -0.50042E-09 0.32768E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085101972E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2443917035E+02 ( 0.50915E+00/electron) - hartree energy : 0.4603054580E+02 ( 0.95897E+00/electron) - exc-corr energy : -0.5248952012E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022966981E+03 ( -0.96332E+01/ion) - - kinetic (planewave) : 0.1473767289E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1438887543E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3242499360E+01 ( -0.67552E-01/electron) - V_Coul (planewave) : 0.9206109159E+02 ( 0.19179E+01/electron) - V_xc. (planewave) : -0.6786739646E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341721211E+00 - - orbital energies: - 0.7130569E+00 ( 19.403eV) - 0.6131413E+00 ( 16.685eV) - 0.5832340E+00 ( 15.871eV) - 0.5685434E+00 ( 15.471eV) - 0.5613143E+00 ( 15.274eV) - 0.5518714E+00 ( 15.017eV) - 0.5499044E+00 ( 14.964eV) - 0.5420484E+00 ( 14.750eV) - 0.5352021E+00 ( 14.564eV) - 0.5187138E+00 ( 14.115eV) - 0.5116592E+00 ( 13.923eV) - 0.4892148E+00 ( 13.312eV) - 0.4797723E+00 ( 13.055eV) - 0.4703777E+00 ( 12.800eV) - 0.4614602E+00 ( 12.557eV) - 0.4333908E+00 ( 11.793eV) - 0.4282052E+00 ( 11.652eV) - 0.4259053E+00 ( 11.590eV) - 0.4055912E+00 ( 11.037eV) - 0.3905180E+00 ( 10.627eV) - 0.3616747E+00 ( 9.842eV) - 0.3551100E+00 ( 9.663eV) - 0.3358419E+00 ( 9.139eV) - 0.3314700E+00 ( 9.020eV) - 0.3219244E+00 ( 8.760eV) - 0.3196913E+00 ( 8.699eV) - 0.3156469E+00 ( 8.589eV) - 0.3008100E+00 ( 8.186eV) - 0.2788025E+00 ( 7.587eV) - 0.2413808E+00 ( 6.568eV) - 0.2073804E+00 ( 5.643eV) - 0.2046096E+00 ( 5.568eV) - 0.1864226E+00 ( 5.073eV) - 0.1831388E+00 ( 4.983eV) - 0.1709867E+00 ( 4.653eV) - 0.1561019E+00 ( 4.248eV) - -0.5236240E-01 ( -1.425eV) - -0.8578467E-01 ( -2.334eV) - -0.1101744E+00 ( -2.998eV) - -0.1294865E+00 ( -3.524eV) - -0.1295118E+00 ( -3.524eV) - -0.1456372E+00 ( -3.963eV) - -0.1722475E+00 ( -4.687eV) - -0.2280506E+00 ( -6.206eV) - -0.2464248E+00 ( -6.706eV) - -0.2835532E+00 ( -7.716eV) - -0.3043385E+00 ( -8.282eV) - -0.3969606E+00 ( -10.802eV) - - Total PSPW energy : -0.2085101972E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307637E+01 - main loop : 0.111695E+02 - epilogue : 0.358560E-01 - total : 0.142817E+02 - cputime/step: 0.150939E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.915432E-01 0.123707E-02 - dot products : 0.204162E+01 0.275894E-01 - geodesic : 0.205829E+01 0.278147E-01 - ffm_dgemm : 0.378549E+00 0.511553E-02 - fmf_dgemm : 0.151548E+01 0.204794E-01 - m_diagonalize : 0.365064E-01 0.493330E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261956E+00 0.353995E-02 - local pseudopotentials : 0.540018E-03 0.729754E-05 - non-local pseudopotentials : 0.256756E+01 0.346968E-01 - hartree potentials : 0.101900E-01 0.137703E-03 - ion-ion interaction : 0.118198E+01 0.159727E-01 - structure factors : 0.860550E-01 0.116291E-02 - phase factors : 0.560284E-04 0.757140E-06 - masking and packing : 0.381971E+00 0.516177E-02 - queue fft : 0.351235E+01 0.474642E-01 - queue fft (serial) : 0.189849E+01 0.256553E-01 - queue fft (message passing): 0.134862E+01 0.182246E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:56 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.711 beta= 98.606 gamma= 89.080 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64293142 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085139096E+03 -0.46656E-06 0.51488E-04 - 20 -0.2085139105E+03 -0.82320E-08 0.35041E-07 - 30 -0.2085139105E+03 -0.88581E-09 0.47162E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139105E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443230838E+02 ( 0.50901E+00/electron) - hartree energy : 0.4602424984E+02 ( 0.95884E+00/electron) - exc-corr energy : -0.5248974137E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022998921E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473842865E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438845333E+03 ( -0.29976E+01/electron) - V_nl (planewave) : -0.3248280060E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9204849969E+02 ( 0.19177E+01/electron) - V_xc. (planewave) : -0.6786766442E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342271828E+00 - - orbital energies: - 0.7128395E+00 ( 19.398eV) - 0.6131000E+00 ( 16.683eV) - 0.5831100E+00 ( 15.867eV) - 0.5685119E+00 ( 15.470eV) - 0.5612449E+00 ( 15.272eV) - 0.5517121E+00 ( 15.013eV) - 0.5496146E+00 ( 14.956eV) - 0.5420214E+00 ( 14.749eV) - 0.5350787E+00 ( 14.560eV) - 0.5186899E+00 ( 14.114eV) - 0.5115897E+00 ( 13.921eV) - 0.4891610E+00 ( 13.311eV) - 0.4795899E+00 ( 13.050eV) - 0.4702143E+00 ( 12.795eV) - 0.4614897E+00 ( 12.558eV) - 0.4333090E+00 ( 11.791eV) - 0.4280590E+00 ( 11.648eV) - 0.4259365E+00 ( 11.590eV) - 0.4052049E+00 ( 11.026eV) - 0.3904776E+00 ( 10.626eV) - 0.3615670E+00 ( 9.839eV) - 0.3549273E+00 ( 9.658eV) - 0.3357421E+00 ( 9.136eV) - 0.3313807E+00 ( 9.017eV) - 0.3218045E+00 ( 8.757eV) - 0.3195970E+00 ( 8.697eV) - 0.3156764E+00 ( 8.590eV) - 0.3007608E+00 ( 8.184eV) - 0.2787397E+00 ( 7.585eV) - 0.2412041E+00 ( 6.564eV) - 0.2074864E+00 ( 5.646eV) - 0.2046295E+00 ( 5.568eV) - 0.1863784E+00 ( 5.072eV) - 0.1831735E+00 ( 4.984eV) - 0.1708920E+00 ( 4.650eV) - 0.1561065E+00 ( 4.248eV) - -0.5241697E-01 ( -1.426eV) - -0.8585830E-01 ( -2.336eV) - -0.1101748E+00 ( -2.998eV) - -0.1295277E+00 ( -3.525eV) - -0.1295715E+00 ( -3.526eV) - -0.1457345E+00 ( -3.966eV) - -0.1723348E+00 ( -4.690eV) - -0.2280395E+00 ( -6.205eV) - -0.2464720E+00 ( -6.707eV) - -0.2834482E+00 ( -7.713eV) - -0.3043949E+00 ( -8.283eV) - -0.3968932E+00 ( -10.800eV) - - Total PSPW energy : -0.2085139105E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307553E+01 - main loop : 0.938137E+01 - epilogue : 0.391512E-01 - total : 0.124961E+02 - cputime/step: 0.151312E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.754957E-01 0.121767E-02 - dot products : 0.173806E+01 0.280332E-01 - geodesic : 0.179212E+01 0.289051E-01 - ffm_dgemm : 0.327683E+00 0.528521E-02 - fmf_dgemm : 0.134639E+01 0.217159E-01 - m_diagonalize : 0.318975E-01 0.514477E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219375E+00 0.353831E-02 - local pseudopotentials : 0.535965E-03 0.864460E-05 - non-local pseudopotentials : 0.221368E+01 0.357045E-01 - hartree potentials : 0.862813E-02 0.139163E-03 - ion-ion interaction : 0.886656E+00 0.143009E-01 - structure factors : 0.691016E-01 0.111454E-02 - phase factors : 0.619888E-04 0.999820E-06 - masking and packing : 0.313232E+00 0.505212E-02 - queue fft : 0.291002E+01 0.469358E-01 - queue fft (serial) : 0.159069E+01 0.256563E-01 - queue fft (message passing): 0.109480E+01 0.176581E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996011363741 48.00000000000001 3.9886362593222202E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.612 gamma= 89.083 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64287119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102048E+03 -0.36137E-06 0.43074E-04 - 20 -0.2085102054E+03 -0.63436E-08 0.27488E-07 - 30 -0.2085102054E+03 -0.82673E-09 0.30665E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102054E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2443871208E+02 ( 0.50914E+00/electron) - hartree energy : 0.4602974023E+02 ( 0.95895E+00/electron) - exc-corr energy : -0.5248957678E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022970651E+03 ( -0.96332E+01/ion) - - kinetic (planewave) : 0.1473770055E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438877247E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3242584548E+01 ( -0.67554E-01/electron) - V_Coul (planewave) : 0.9205948046E+02 ( 0.19179E+01/electron) - V_xc. (planewave) : -0.6786746459E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341755418E+00 - - orbital energies: - 0.7130719E+00 ( 19.404eV) - 0.6131325E+00 ( 16.684eV) - 0.5832272E+00 ( 15.871eV) - 0.5685281E+00 ( 15.471eV) - 0.5613113E+00 ( 15.274eV) - 0.5518673E+00 ( 15.017eV) - 0.5499016E+00 ( 14.964eV) - 0.5420486E+00 ( 14.750eV) - 0.5352048E+00 ( 14.564eV) - 0.5186970E+00 ( 14.115eV) - 0.5116411E+00 ( 13.923eV) - 0.4892266E+00 ( 13.313eV) - 0.4797268E+00 ( 13.054eV) - 0.4703690E+00 ( 12.799eV) - 0.4614648E+00 ( 12.557eV) - 0.4333875E+00 ( 11.793eV) - 0.4281888E+00 ( 11.652eV) - 0.4259032E+00 ( 11.590eV) - 0.4055895E+00 ( 11.037eV) - 0.3905131E+00 ( 10.626eV) - 0.3616837E+00 ( 9.842eV) - 0.3551114E+00 ( 9.663eV) - 0.3358359E+00 ( 9.139eV) - 0.3314532E+00 ( 9.019eV) - 0.3219361E+00 ( 8.760eV) - 0.3196928E+00 ( 8.699eV) - 0.3156423E+00 ( 8.589eV) - 0.3008153E+00 ( 8.186eV) - 0.2787938E+00 ( 7.586eV) - 0.2413644E+00 ( 6.568eV) - 0.2073785E+00 ( 5.643eV) - 0.2046020E+00 ( 5.568eV) - 0.1864112E+00 ( 5.073eV) - 0.1831497E+00 ( 4.984eV) - 0.1709753E+00 ( 4.653eV) - 0.1561043E+00 ( 4.248eV) - -0.5236383E-01 ( -1.425eV) - -0.8580072E-01 ( -2.335eV) - -0.1101879E+00 ( -2.998eV) - -0.1295050E+00 ( -3.524eV) - -0.1295055E+00 ( -3.524eV) - -0.1456371E+00 ( -3.963eV) - -0.1722447E+00 ( -4.687eV) - -0.2280501E+00 ( -6.206eV) - -0.2464351E+00 ( -6.706eV) - -0.2835585E+00 ( -7.716eV) - -0.3043402E+00 ( -8.282eV) - -0.3969657E+00 ( -10.802eV) - - Total PSPW energy : -0.2085102054E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309415E+01 - main loop : 0.892458E+01 - epilogue : 0.389831E-01 - total : 0.120577E+02 - cputime/step: 0.148743E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.733910E-01 0.122318E-02 - dot products : 0.164624E+01 0.274373E-01 - geodesic : 0.155572E+01 0.259286E-01 - ffm_dgemm : 0.308034E+00 0.513390E-02 - fmf_dgemm : 0.124090E+01 0.206816E-01 - m_diagonalize : 0.307684E-01 0.512807E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212308E+00 0.353847E-02 - local pseudopotentials : 0.555992E-03 0.926654E-05 - non-local pseudopotentials : 0.215761E+01 0.359601E-01 - hartree potentials : 0.870490E-02 0.145082E-03 - ion-ion interaction : 0.887065E+00 0.147844E-01 - structure factors : 0.687170E-01 0.114528E-02 - phase factors : 0.569820E-04 0.949701E-06 - masking and packing : 0.293195E+00 0.488658E-02 - queue fft : 0.279312E+01 0.465520E-01 - queue fft (serial) : 0.152396E+01 0.253993E-01 - queue fft (message passing): 0.104761E+01 0.174601E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:21 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:21 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.612 gamma= 89.083 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64287119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102213E+03 -0.14867E-07 0.47231E-05 - 20 -0.2085102213E+03 -0.70706E-09 0.61213E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102213E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2443785919E+02 ( 0.50912E+00/electron) - hartree energy : 0.4602819424E+02 ( 0.95892E+00/electron) - exc-corr energy : -0.5248968564E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022977951E+03 ( -0.96332E+01/ion) - - kinetic (planewave) : 0.1473774318E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438858115E+03 ( -0.29976E+01/electron) - V_nl (planewave) : -0.3242555216E+01 ( -0.67553E-01/electron) - V_Coul (planewave) : 0.9205638848E+02 ( 0.19178E+01/electron) - V_xc. (planewave) : -0.6786759441E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341818087E+00 - - orbital energies: - 0.7130948E+00 ( 19.404eV) - 0.6131151E+00 ( 16.684eV) - 0.5832140E+00 ( 15.870eV) - 0.5684975E+00 ( 15.470eV) - 0.5613055E+00 ( 15.274eV) - 0.5518589E+00 ( 15.017eV) - 0.5498974E+00 ( 14.964eV) - 0.5420490E+00 ( 14.750eV) - 0.5352117E+00 ( 14.564eV) - 0.5186634E+00 ( 14.114eV) - 0.5116061E+00 ( 13.922eV) - 0.4892503E+00 ( 13.313eV) - 0.4796366E+00 ( 13.052eV) - 0.4703523E+00 ( 12.799eV) - 0.4614741E+00 ( 12.557eV) - 0.4333816E+00 ( 11.793eV) - 0.4281566E+00 ( 11.651eV) - 0.4258994E+00 ( 11.589eV) - 0.4055860E+00 ( 11.037eV) - 0.3905055E+00 ( 10.626eV) - 0.3617024E+00 ( 9.843eV) - 0.3551155E+00 ( 9.663eV) - 0.3358242E+00 ( 9.138eV) - 0.3314201E+00 ( 9.018eV) - 0.3219610E+00 ( 8.761eV) - 0.3196959E+00 ( 8.699eV) - 0.3156344E+00 ( 8.589eV) - 0.3008264E+00 ( 8.186eV) - 0.2787761E+00 ( 7.586eV) - 0.2413314E+00 ( 6.567eV) - 0.2073759E+00 ( 5.643eV) - 0.2045887E+00 ( 5.567eV) - 0.1863898E+00 ( 5.072eV) - 0.1831719E+00 ( 4.984eV) - 0.1709547E+00 ( 4.652eV) - 0.1561118E+00 ( 4.248eV) - -0.5236354E-01 ( -1.425eV) - -0.8583207E-01 ( -2.336eV) - -0.1102141E+00 ( -2.999eV) - -0.1294926E+00 ( -3.524eV) - -0.1295410E+00 ( -3.525eV) - -0.1456371E+00 ( -3.963eV) - -0.1722381E+00 ( -4.687eV) - -0.2280483E+00 ( -6.206eV) - -0.2464553E+00 ( -6.706eV) - -0.2835679E+00 ( -7.716eV) - -0.3043418E+00 ( -8.282eV) - -0.3969745E+00 ( -10.802eV) - - Total PSPW energy : -0.2085102213E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223945E+00 - main loop : 0.602606E+01 - epilogue : 0.386169E-01 - total : 0.628862E+01 - cputime/step: 0.146977E+00 ( 41 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.541992E-01 0.132193E-02 - dot products : 0.102866E+01 0.250892E-01 - geodesic : 0.109140E+01 0.266195E-01 - ffm_dgemm : 0.217272E+00 0.529932E-02 - fmf_dgemm : 0.855662E+00 0.208698E-01 - m_diagonalize : 0.208840E-01 0.509367E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.145605E+00 0.355133E-02 - local pseudopotentials : 0.610113E-03 0.148808E-04 - non-local pseudopotentials : 0.127074E+01 0.309937E-01 - hartree potentials : 0.525856E-02 0.128258E-03 - ion-ion interaction : 0.591998E+00 0.144390E-01 - structure factors : 0.427248E-01 0.104207E-02 - phase factors : 0.591278E-04 0.144214E-05 - masking and packing : 0.240642E+00 0.586932E-02 - queue fft : 0.201784E+01 0.492155E-01 - queue fft (serial) : 0.107231E+01 0.261539E-01 - queue fft (message passing): 0.801748E+00 0.195548E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:27 2011 <<< -warning: line search wanted E= -208.514036 found E= -208.510313 Giving up search, set alpha= 0.02 - - -------- - Step 180 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92209347 5.53934441 3.01843425 - 2 Si 14.0000 4.32614020 6.43906432 6.57148240 - 3 Si 14.0000 1.93296239 9.97545377 3.41124555 - 4 Si 14.0000 3.31527128 2.00295497 6.17867109 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16082736 9.31923382 8.73636062 - 7 Mg 12.0000 4.08740631 2.65917492 0.85355602 - 8 O 8.0000 0.11290012 8.33544315 1.62375588 - 9 O 8.0000 5.13533355 3.64296559 7.96616077 - 10 O 8.0000 3.50148207 7.26779174 3.34665723 - 11 O 8.0000 1.74675160 4.71061700 6.24325942 - 12 O 8.0000 0.46871180 6.00532226 9.51072498 - 13 O 8.0000 4.77952187 5.97308647 0.07919166 - 14 O 8.0000 1.25547284 2.21199621 2.38685082 - 15 O 8.0000 3.99276083 9.76641252 7.20306582 - 16 O 8.0000 4.53935087 11.36289757 3.50762093 - 17 O 8.0000 0.70888280 0.61551117 6.08229571 - 18 O 8.0000 0.10513663 7.82926512 5.57318767 - 19 O 8.0000 5.14309704 4.14914362 4.01672898 - 20 H 1.0000 5.49709615 9.37806152 4.82237543 - 21 H 1.0000 -0.24886248 2.60034721 4.76754122 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - a= 6.723 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.611 gamma= 89.082 - omega= 707.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.611 gamma= 89.082 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64288625 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085139730E+03 -0.12774E-06 0.12373E-04 - 20 -0.2085139732E+03 -0.23889E-08 0.13997E-07 - 30 -0.2085139732E+03 -0.87684E-09 0.66098E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139732E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443712927E+02 ( 0.50911E+00/electron) - hartree energy : 0.4603168440E+02 ( 0.95899E+00/electron) - exc-corr energy : -0.5249017759E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022975026E+03 ( -0.96332E+01/ion) - - kinetic (planewave) : 0.1473864821E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1438959083E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3248551333E+01 ( -0.67678E-01/electron) - V_Coul (planewave) : 0.9206336880E+02 ( 0.19180E+01/electron) - V_xc. (planewave) : -0.6786826204E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341969432E+00 - - orbital energies: - 0.7129950E+00 ( 19.402eV) - 0.6131405E+00 ( 16.685eV) - 0.5832166E+00 ( 15.870eV) - 0.5686118E+00 ( 15.473eV) - 0.5612942E+00 ( 15.274eV) - 0.5518236E+00 ( 15.016eV) - 0.5497073E+00 ( 14.958eV) - 0.5420011E+00 ( 14.749eV) - 0.5351553E+00 ( 14.562eV) - 0.5187840E+00 ( 14.117eV) - 0.5116680E+00 ( 13.923eV) - 0.4891908E+00 ( 13.312eV) - 0.4796924E+00 ( 13.053eV) - 0.4703422E+00 ( 12.799eV) - 0.4614857E+00 ( 12.558eV) - 0.4333374E+00 ( 11.792eV) - 0.4281295E+00 ( 11.650eV) - 0.4258574E+00 ( 11.588eV) - 0.4053131E+00 ( 11.029eV) - 0.3904602E+00 ( 10.625eV) - 0.3616230E+00 ( 9.840eV) - 0.3550151E+00 ( 9.661eV) - 0.3358031E+00 ( 9.138eV) - 0.3314335E+00 ( 9.019eV) - 0.3218740E+00 ( 8.759eV) - 0.3196580E+00 ( 8.698eV) - 0.3156851E+00 ( 8.590eV) - 0.3007962E+00 ( 8.185eV) - 0.2788000E+00 ( 7.587eV) - 0.2412803E+00 ( 6.566eV) - 0.2074484E+00 ( 5.645eV) - 0.2046353E+00 ( 5.568eV) - 0.1864140E+00 ( 5.073eV) - 0.1831457E+00 ( 4.984eV) - 0.1709252E+00 ( 4.651eV) - 0.1561407E+00 ( 4.249eV) - -0.5229569E-01 ( -1.423eV) - -0.8578668E-01 ( -2.334eV) - -0.1101375E+00 ( -2.997eV) - -0.1294630E+00 ( -3.523eV) - -0.1295360E+00 ( -3.525eV) - -0.1456770E+00 ( -3.964eV) - -0.1722432E+00 ( -4.687eV) - -0.2280196E+00 ( -6.205eV) - -0.2464335E+00 ( -6.706eV) - -0.2834967E+00 ( -7.714eV) - -0.3043201E+00 ( -8.281eV) - -0.3969101E+00 ( -10.801eV) - - Total PSPW energy : -0.2085139732E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00131 -0.00440 0.00464 ) - 2 Si ( -0.00131 0.00440 -0.00464 ) - 3 Si ( 0.00125 -0.00261 0.00421 ) - 4 Si ( -0.00125 0.00261 -0.00421 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00354 -0.00023 -0.00014 ) - 7 Mg ( -0.00354 0.00023 0.00014 ) - 8 O ( -0.01297 0.00533 -0.01197 ) - 9 O ( 0.01297 -0.00533 0.01197 ) - 10 O ( -0.00677 -0.00595 0.00064 ) - 11 O ( 0.00677 0.00595 -0.00064 ) - 12 O ( -0.00165 0.00921 0.00290 ) - 13 O ( 0.00165 -0.00921 -0.00290 ) - 14 O ( 0.00201 0.01127 -0.00774 ) - 15 O ( -0.00201 -0.01127 0.00774 ) - 16 O ( 0.00142 -0.00078 -0.00029 ) - 17 O ( -0.00142 0.00078 0.00029 ) - 18 O ( 0.00254 0.00256 -0.00189 ) - 19 O ( -0.00254 -0.00256 0.00189 ) - 20 H ( 0.00103 0.00312 -0.00060 ) - 21 H ( -0.00103 -0.00312 0.00060 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.405047E-01 - |F|/nion = 0.192880E-02 - max|Fatom|= 0.184417E-01 ( 0.948eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01139 0.00424 0.00395 ) - ( 0.00726 -0.00223 -0.00168 ) - ( 0.00648 -0.00185 0.00386 ) - =================================================== - |S| = 0.16856E-01 - pressure = 0.434E-02 au - = 0.128E+01 Mbar - = 0.128E+03 GPa - = 0.126E+07 atm - - - dE/da = 0.01151 - dE/db = -0.00223 - dE/dc = 0.00305 - dE/dalpha = 0.02053 - dE/dbeta = -0.04378 - dE/dgamma = -0.04336 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307165E+01 - main loop : 0.129285E+02 - epilogue : 0.393040E-01 - total : 0.160395E+02 - cputime/step: 0.239417E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.923357E-01 0.170992E-02 - dot products : 0.172182E+01 0.318855E-01 - geodesic : 0.151695E+01 0.280918E-01 - ffm_dgemm : 0.276994E+00 0.512952E-02 - fmf_dgemm : 0.114506E+01 0.212048E-01 - m_diagonalize : 0.269301E-01 0.498705E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.190778E+00 0.353294E-02 - local pseudopotentials : 0.492215E-02 0.911510E-04 - non-local pseudopotentials : 0.230097E+01 0.426105E-01 - hartree potentials : 0.761104E-02 0.140945E-03 - ion-ion interaction : 0.183345E+01 0.339529E-01 - structure factors : 0.821960E-01 0.152215E-02 - phase factors : 0.672340E-04 0.124507E-05 - masking and packing : 0.288034E+00 0.533396E-02 - queue fft : 0.252233E+01 0.467099E-01 - queue fft (serial) : 0.138253E+01 0.256025E-01 - queue fft (message passing): 0.946043E+00 0.175193E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:43 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 180 -208.51397324 -2.1D-05 0.12364 0.04481 0.00003 0.00017 9835.6 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996014692054 47.99999999999999 3.9853079456975138E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.712 0.103 0.000 > - a2=< 0.000 10.975 0.000 > - a3=< -1.487 0.903 9.587 > - reciprocal: b1=< 0.936 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.712 b= 10.975 c= 9.744 - alpha= 84.685 beta= 98.696 gamma= 89.125 - omega= 706.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64199390 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085109568E+03 -0.72626E-04 0.11368E-01 - 20 -0.2085110921E+03 -0.14219E-05 0.40093E-05 - 30 -0.2085110957E+03 -0.62443E-07 0.13190E-06 - 40 -0.2085110958E+03 -0.21529E-08 0.54170E-08 - 50 -0.2085110958E+03 -0.83780E-09 0.41568E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085110958E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2453188532E+02 ( 0.51108E+00/electron) - hartree energy : 0.4619949244E+02 ( 0.96249E+00/electron) - exc-corr energy : -0.5249860481E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2022247951E+03 ( -0.96298E+01/ion) - - kinetic (planewave) : 0.1474224765E+03 ( 0.30713E+01/electron) - V_local (planewave) : -0.1441622231E+03 ( -0.30034E+01/electron) - V_nl (planewave) : -0.3247441803E+01 ( -0.67655E-01/electron) - V_Coul (planewave) : 0.9239898488E+02 ( 0.19250E+01/electron) - V_xc. (planewave) : -0.6787991120E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8335946736E+00 - - orbital energies: - 0.7163454E+00 ( 19.493eV) - 0.6139141E+00 ( 16.706eV) - 0.5854501E+00 ( 15.931eV) - 0.5705353E+00 ( 15.525eV) - 0.5623787E+00 ( 15.303eV) - 0.5541263E+00 ( 15.079eV) - 0.5516627E+00 ( 15.012eV) - 0.5415890E+00 ( 14.738eV) - 0.5367188E+00 ( 14.605eV) - 0.5205539E+00 ( 14.165eV) - 0.5131267E+00 ( 13.963eV) - 0.4897723E+00 ( 13.327eV) - 0.4817759E+00 ( 13.110eV) - 0.4730229E+00 ( 12.872eV) - 0.4613369E+00 ( 12.554eV) - 0.4339652E+00 ( 11.809eV) - 0.4295061E+00 ( 11.688eV) - 0.4242148E+00 ( 11.544eV) - 0.4077303E+00 ( 11.095eV) - 0.3899132E+00 ( 10.610eV) - 0.3629236E+00 ( 9.876eV) - 0.3569304E+00 ( 9.713eV) - 0.3372427E+00 ( 9.177eV) - 0.3323740E+00 ( 9.044eV) - 0.3231652E+00 ( 8.794eV) - 0.3209041E+00 ( 8.732eV) - 0.3156337E+00 ( 8.589eV) - 0.3014605E+00 ( 8.203eV) - 0.2800563E+00 ( 7.621eV) - 0.2428714E+00 ( 6.609eV) - 0.2067199E+00 ( 5.625eV) - 0.2046547E+00 ( 5.569eV) - 0.1871283E+00 ( 5.092eV) - 0.1823336E+00 ( 4.962eV) - 0.1715475E+00 ( 4.668eV) - 0.1567095E+00 ( 4.264eV) - -0.5000154E-01 ( -1.361eV) - -0.8462770E-01 ( -2.303eV) - -0.1093388E+00 ( -2.975eV) - -0.1282148E+00 ( -3.489eV) - -0.1290069E+00 ( -3.510eV) - -0.1445188E+00 ( -3.933eV) - -0.1703224E+00 ( -4.635eV) - -0.2276922E+00 ( -6.196eV) - -0.2456400E+00 ( -6.684eV) - -0.2847224E+00 ( -7.748eV) - -0.3028714E+00 ( -8.242eV) - -0.3973944E+00 ( -10.814eV) - - Total PSPW energy : -0.2085110958E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308174E+01 - main loop : 0.146262E+02 - epilogue : 0.355341E-01 - total : 0.177435E+02 - cputime/step: 0.150786E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.119133E+00 0.122818E-02 - dot products : 0.270766E+01 0.279140E-01 - geodesic : 0.272230E+01 0.280650E-01 - ffm_dgemm : 0.523064E+00 0.539242E-02 - fmf_dgemm : 0.206970E+01 0.213372E-01 - m_diagonalize : 0.504277E-01 0.519873E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343660E+00 0.354288E-02 - local pseudopotentials : 0.560999E-03 0.578349E-05 - non-local pseudopotentials : 0.343421E+01 0.354042E-01 - hartree potentials : 0.135820E-01 0.140021E-03 - ion-ion interaction : 0.147775E+01 0.152345E-01 - structure factors : 0.110958E+00 0.114390E-02 - phase factors : 0.562668E-04 0.580070E-06 - masking and packing : 0.484113E+00 0.499085E-02 - queue fft : 0.456922E+01 0.471053E-01 - queue fft (serial) : 0.248029E+01 0.255700E-01 - queue fft (message passing): 0.173792E+01 0.179167E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:01 2011 <<< - Line search: - step= 1.00 grad=-1.3D-03 hess= 4.2D-03 energy= -208.511096 mode=bracket - new step= 0.16 predicted energy= -208.514080 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.720 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.476 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.721 b= 10.973 c= 9.744 - alpha= 84.705 beta= 98.624 gamma= 89.089 - omega= 707.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64274463 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102787E+03 -0.51219E-04 0.80326E-02 - 20 -0.2085103742E+03 -0.99749E-06 0.27626E-05 - 30 -0.2085103767E+03 -0.43701E-07 0.93285E-07 - 40 -0.2085103768E+03 -0.13448E-08 0.38022E-08 - 50 -0.2085103768E+03 -0.77608E-09 0.15105E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085103768E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2445280648E+02 ( 0.50943E+00/electron) - hartree energy : 0.4605451509E+02 ( 0.95947E+00/electron) - exc-corr energy : -0.5249074510E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2022870142E+03 ( -0.96327E+01/ion) - - kinetic (planewave) : 0.1473828884E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1439267601E+03 ( -0.29985E+01/electron) - V_nl (planewave) : -0.3243260841E+01 ( -0.67568E-01/electron) - V_Coul (planewave) : 0.9210903018E+02 ( 0.19189E+01/electron) - V_xc. (planewave) : -0.6786909112E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8340865297E+00 - - orbital energies: - 0.7135391E+00 ( 19.417eV) - 0.6132549E+00 ( 16.688eV) - 0.5835556E+00 ( 15.879eV) - 0.5688442E+00 ( 15.479eV) - 0.5614673E+00 ( 15.278eV) - 0.5521988E+00 ( 15.026eV) - 0.5501655E+00 ( 14.971eV) - 0.5419682E+00 ( 14.748eV) - 0.5354261E+00 ( 14.570eV) - 0.5189861E+00 ( 14.122eV) - 0.5118737E+00 ( 13.929eV) - 0.4893025E+00 ( 13.315eV) - 0.4800547E+00 ( 13.063eV) - 0.4707623E+00 ( 12.810eV) - 0.4614342E+00 ( 12.556eV) - 0.4334778E+00 ( 11.796eV) - 0.4283987E+00 ( 11.657eV) - 0.4256685E+00 ( 11.583eV) - 0.4058974E+00 ( 11.045eV) - 0.3904398E+00 ( 10.624eV) - 0.3618528E+00 ( 9.847eV) - 0.3553767E+00 ( 9.670eV) - 0.3360271E+00 ( 9.144eV) - 0.3316040E+00 ( 9.023eV) - 0.3221238E+00 ( 8.766eV) - 0.3198715E+00 ( 8.704eV) - 0.3156487E+00 ( 8.589eV) - 0.3009065E+00 ( 8.188eV) - 0.2789867E+00 ( 7.592eV) - 0.2415858E+00 ( 6.574eV) - 0.2072719E+00 ( 5.640eV) - 0.2046136E+00 ( 5.568eV) - 0.1865203E+00 ( 5.076eV) - 0.1830333E+00 ( 4.981eV) - 0.1710777E+00 ( 4.655eV) - 0.1562044E+00 ( 4.251eV) - -0.5201429E-01 ( -1.415eV) - -0.8560175E-01 ( -2.329eV) - -0.1100563E+00 ( -2.995eV) - -0.1293028E+00 ( -3.519eV) - -0.1294390E+00 ( -3.522eV) - -0.1454726E+00 ( -3.959eV) - -0.1719624E+00 ( -4.679eV) - -0.2279927E+00 ( -6.204eV) - -0.2463154E+00 ( -6.703eV) - -0.2837146E+00 ( -7.720eV) - -0.3041267E+00 ( -8.276eV) - -0.3970180E+00 ( -10.803eV) - - Total PSPW energy : -0.2085103768E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307137E+01 - main loop : 0.145117E+02 - epilogue : 0.386691E-01 - total : 0.176218E+02 - cputime/step: 0.151164E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.118673E+00 0.123617E-02 - dot products : 0.268389E+01 0.279572E-01 - geodesic : 0.278322E+01 0.289919E-01 - ffm_dgemm : 0.513572E+00 0.534971E-02 - fmf_dgemm : 0.203723E+01 0.212211E-01 - m_diagonalize : 0.490603E-01 0.511045E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340077E+00 0.354247E-02 - local pseudopotentials : 0.741959E-03 0.772874E-05 - non-local pseudopotentials : 0.330604E+01 0.344379E-01 - hartree potentials : 0.133109E-01 0.138655E-03 - ion-ion interaction : 0.147960E+01 0.154124E-01 - structure factors : 0.108941E+00 0.113480E-02 - phase factors : 0.567436E-04 0.591079E-06 - masking and packing : 0.487328E+00 0.507633E-02 - queue fft : 0.455318E+01 0.474289E-01 - queue fft (serial) : 0.246313E+01 0.256576E-01 - queue fft (message passing): 0.174358E+01 0.181623E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.107 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.708 beta= 98.614 gamma= 89.084 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64285086 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102270E+03 -0.10282E-05 0.16142E-03 - 20 -0.2085102289E+03 -0.19837E-07 0.54577E-07 - 30 -0.2085102289E+03 -0.84543E-09 0.18322E-08 - 40 -0.2085102289E+03 -0.74471E-09 0.54887E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102289E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2444138911E+02 ( 0.50920E+00/electron) - hartree energy : 0.4603465173E+02 ( 0.95906E+00/electron) - exc-corr energy : -0.5248971351E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022949185E+03 ( -0.96331E+01/ion) - - kinetic (planewave) : 0.1473776982E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438953282E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3242618662E+01 ( -0.67555E-01/electron) - V_Coul (planewave) : 0.9206930347E+02 ( 0.19181E+01/electron) - V_xc. (planewave) : -0.6786766574E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341581569E+00 - - orbital energies: - 0.7131383E+00 ( 19.406eV) - 0.6131597E+00 ( 16.685eV) - 0.5832877E+00 ( 15.872eV) - 0.5685943E+00 ( 15.472eV) - 0.5613400E+00 ( 15.275eV) - 0.5519255E+00 ( 15.019eV) - 0.5499468E+00 ( 14.965eV) - 0.5420331E+00 ( 14.750eV) - 0.5352391E+00 ( 14.565eV) - 0.5187585E+00 ( 14.116eV) - 0.5116935E+00 ( 13.924eV) - 0.4892297E+00 ( 13.313eV) - 0.4798170E+00 ( 13.057eV) - 0.4704418E+00 ( 12.801eV) - 0.4614545E+00 ( 12.557eV) - 0.4334057E+00 ( 11.794eV) - 0.4282362E+00 ( 11.653eV) - 0.4258664E+00 ( 11.589eV) - 0.4056408E+00 ( 11.038eV) - 0.3905033E+00 ( 10.626eV) - 0.3617050E+00 ( 9.843eV) - 0.3551547E+00 ( 9.664eV) - 0.3358719E+00 ( 9.140eV) - 0.3314906E+00 ( 9.020eV) - 0.3219580E+00 ( 8.761eV) - 0.3197213E+00 ( 8.700eV) - 0.3156455E+00 ( 8.589eV) - 0.3008255E+00 ( 8.186eV) - 0.2788336E+00 ( 7.588eV) - 0.2414126E+00 ( 6.569eV) - 0.2073623E+00 ( 5.643eV) - 0.2046092E+00 ( 5.568eV) - 0.1864381E+00 ( 5.073eV) - 0.1831201E+00 ( 4.983eV) - 0.1710016E+00 ( 4.653eV) - 0.1561196E+00 ( 4.248eV) - -0.5230536E-01 ( -1.423eV) - -0.8575590E-01 ( -2.334eV) - -0.1101544E+00 ( -2.997eV) - -0.1294567E+00 ( -3.523eV) - -0.1295023E+00 ( -3.524eV) - -0.1456102E+00 ( -3.962eV) - -0.1721989E+00 ( -4.686eV) - -0.2280407E+00 ( -6.205eV) - -0.2464072E+00 ( -6.705eV) - -0.2835809E+00 ( -7.717eV) - -0.3043041E+00 ( -8.281eV) - -0.3969703E+00 ( -10.802eV) - - Total PSPW energy : -0.2085102289E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307992E+01 - main loop : 0.112529E+02 - epilogue : 0.386271E-01 - total : 0.143714E+02 - cputime/step: 0.152066E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.898490E-01 0.121418E-02 - dot products : 0.213552E+01 0.288583E-01 - geodesic : 0.207349E+01 0.280201E-01 - ffm_dgemm : 0.373749E+00 0.505066E-02 - fmf_dgemm : 0.149243E+01 0.201679E-01 - m_diagonalize : 0.364819E-01 0.492998E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261852E+00 0.353853E-02 - local pseudopotentials : 0.549078E-03 0.741997E-05 - non-local pseudopotentials : 0.270416E+01 0.365427E-01 - hartree potentials : 0.103838E-01 0.140322E-03 - ion-ion interaction : 0.118194E+01 0.159721E-01 - structure factors : 0.879881E-01 0.118903E-02 - phase factors : 0.619888E-04 0.837687E-06 - masking and packing : 0.360239E+00 0.486809E-02 - queue fft : 0.344503E+01 0.465545E-01 - queue fft (serial) : 0.187723E+01 0.253680E-01 - queue fft (message passing): 0.129590E+01 0.175122E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:33 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.722 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.473 0.898 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.723 b= 10.972 c= 9.744 - alpha= 84.710 beta= 98.607 gamma= 89.081 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64292164 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085139180E+03 -0.67854E-06 0.76950E-04 - 20 -0.2085139192E+03 -0.12102E-07 0.46552E-07 - 30 -0.2085139192E+03 -0.80328E-09 0.76184E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085139192E+03 ( -0.99292E+01/ion) - total orbital energy: 0.2443330552E+02 ( 0.50903E+00/electron) - hartree energy : 0.4602511815E+02 ( 0.95886E+00/electron) - exc-corr energy : -0.5248983851E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2023000612E+03 ( -0.96333E+01/ion) - - kinetic (planewave) : 0.1473847601E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1438855955E+03 ( -0.29976E+01/electron) - V_nl (planewave) : -0.3248302252E+01 ( -0.67673E-01/electron) - V_Coul (planewave) : 0.9205023630E+02 ( 0.19177E+01/electron) - V_xc. (planewave) : -0.6786779314E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8342209500E+00 - - orbital energies: - 0.7128606E+00 ( 19.398eV) - 0.6131086E+00 ( 16.684eV) - 0.5831276E+00 ( 15.868eV) - 0.5685270E+00 ( 15.471eV) - 0.5612522E+00 ( 15.273eV) - 0.5517318E+00 ( 15.014eV) - 0.5496339E+00 ( 14.956eV) - 0.5420229E+00 ( 14.749eV) - 0.5350930E+00 ( 14.561eV) - 0.5187080E+00 ( 14.115eV) - 0.5116077E+00 ( 13.922eV) - 0.4891658E+00 ( 13.311eV) - 0.4796138E+00 ( 13.051eV) - 0.4702357E+00 ( 12.796eV) - 0.4614929E+00 ( 12.558eV) - 0.4333130E+00 ( 11.791eV) - 0.4280750E+00 ( 11.649eV) - 0.4259227E+00 ( 11.590eV) - 0.4052270E+00 ( 11.027eV) - 0.3904807E+00 ( 10.626eV) - 0.3615745E+00 ( 9.839eV) - 0.3549414E+00 ( 9.659eV) - 0.3357535E+00 ( 9.136eV) - 0.3313952E+00 ( 9.018eV) - 0.3218166E+00 ( 8.757eV) - 0.3196074E+00 ( 8.697eV) - 0.3156838E+00 ( 8.590eV) - 0.3007689E+00 ( 8.184eV) - 0.2787488E+00 ( 7.585eV) - 0.2412232E+00 ( 6.564eV) - 0.2074796E+00 ( 5.646eV) - 0.2046343E+00 ( 5.568eV) - 0.1863869E+00 ( 5.072eV) - 0.1831733E+00 ( 4.984eV) - 0.1708995E+00 ( 4.650eV) - 0.1561118E+00 ( 4.248eV) - -0.5239299E-01 ( -1.426eV) - -0.8584020E-01 ( -2.336eV) - -0.1101696E+00 ( -2.998eV) - -0.1295140E+00 ( -3.524eV) - -0.1295576E+00 ( -3.525eV) - -0.1457235E+00 ( -3.965eV) - -0.1723219E+00 ( -4.689eV) - -0.2280360E+00 ( -6.205eV) - -0.2464638E+00 ( -6.707eV) - -0.2834526E+00 ( -7.713eV) - -0.3043793E+00 ( -8.283eV) - -0.3968945E+00 ( -10.800eV) - - Total PSPW energy : -0.2085139192E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309157E+01 - main loop : 0.984254E+01 - epilogue : 0.389709E-01 - total : 0.129731E+02 - cputime/step: 0.149129E+00 ( 66 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.826426E-01 0.125216E-02 - dot products : 0.177537E+01 0.268995E-01 - geodesic : 0.191775E+01 0.290569E-01 - ffm_dgemm : 0.346114E+00 0.524415E-02 - fmf_dgemm : 0.141868E+01 0.214951E-01 - m_diagonalize : 0.334485E-01 0.506795E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.233885E+00 0.354371E-02 - local pseudopotentials : 0.605822E-03 0.917912E-05 - non-local pseudopotentials : 0.218321E+01 0.330790E-01 - hartree potentials : 0.873065E-02 0.132283E-03 - ion-ion interaction : 0.887402E+00 0.134455E-01 - structure factors : 0.685265E-01 0.103828E-02 - phase factors : 0.579357E-04 0.877814E-06 - masking and packing : 0.363878E+00 0.551331E-02 - queue fft : 0.320105E+01 0.485008E-01 - queue fft (serial) : 0.173078E+01 0.262239E-01 - queue fft (message passing): 0.123557E+01 0.187208E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996011943448 47.99999999999999 3.9880565523731093E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.107 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.708 beta= 98.614 gamma= 89.084 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64285086 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102381E+03 -0.52830E-06 0.65099E-04 - 20 -0.2085102390E+03 -0.95030E-08 0.36887E-07 - 30 -0.2085102390E+03 -0.86915E-09 0.51621E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102390E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2444082590E+02 ( 0.50918E+00/electron) - hartree energy : 0.4603371056E+02 ( 0.95904E+00/electron) - exc-corr energy : -0.5248978261E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022953200E+03 ( -0.96331E+01/ion) - - kinetic (planewave) : 0.1473780264E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438941652E+03 ( -0.29978E+01/electron) - V_nl (planewave) : -0.3242708245E+01 ( -0.67556E-01/electron) - V_Coul (planewave) : 0.9206742112E+02 ( 0.19181E+01/electron) - V_xc. (planewave) : -0.6786774821E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341623477E+00 - - orbital energies: - 0.7131583E+00 ( 19.406eV) - 0.6131480E+00 ( 16.685eV) - 0.5832800E+00 ( 15.872eV) - 0.5685745E+00 ( 15.472eV) - 0.5613365E+00 ( 15.275eV) - 0.5519206E+00 ( 15.019eV) - 0.5499424E+00 ( 14.965eV) - 0.5420340E+00 ( 14.750eV) - 0.5352418E+00 ( 14.565eV) - 0.5187393E+00 ( 14.116eV) - 0.5116715E+00 ( 13.923eV) - 0.4892435E+00 ( 13.313eV) - 0.4797632E+00 ( 13.055eV) - 0.4704311E+00 ( 12.801eV) - 0.4614604E+00 ( 12.557eV) - 0.4334009E+00 ( 11.794eV) - 0.4282160E+00 ( 11.652eV) - 0.4258636E+00 ( 11.588eV) - 0.4056390E+00 ( 11.038eV) - 0.3904969E+00 ( 10.626eV) - 0.3617157E+00 ( 9.843eV) - 0.3551573E+00 ( 9.664eV) - 0.3358650E+00 ( 9.139eV) - 0.3314700E+00 ( 9.020eV) - 0.3219716E+00 ( 8.761eV) - 0.3197231E+00 ( 8.700eV) - 0.3156400E+00 ( 8.589eV) - 0.3008314E+00 ( 8.186eV) - 0.2788229E+00 ( 7.587eV) - 0.2413926E+00 ( 6.569eV) - 0.2073594E+00 ( 5.643eV) - 0.2045996E+00 ( 5.567eV) - 0.1864243E+00 ( 5.073eV) - 0.1831329E+00 ( 4.983eV) - 0.1709872E+00 ( 4.653eV) - 0.1561219E+00 ( 4.248eV) - -0.5230787E-01 ( -1.423eV) - -0.8577647E-01 ( -2.334eV) - -0.1101700E+00 ( -2.998eV) - -0.1294783E+00 ( -3.523eV) - -0.1294948E+00 ( -3.524eV) - -0.1456107E+00 ( -3.962eV) - -0.1721942E+00 ( -4.686eV) - -0.2280402E+00 ( -6.205eV) - -0.2464199E+00 ( -6.705eV) - -0.2835872E+00 ( -7.717eV) - -0.3043069E+00 ( -8.281eV) - -0.3969770E+00 ( -10.802eV) - - Total PSPW energy : -0.2085102390E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309475E+01 - main loop : 0.927555E+01 - epilogue : 0.388150E-01 - total : 0.124091E+02 - cputime/step: 0.147231E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.759580E-01 0.120568E-02 - dot products : 0.172277E+01 0.273456E-01 - geodesic : 0.160739E+01 0.255141E-01 - ffm_dgemm : 0.319470E+00 0.507095E-02 - fmf_dgemm : 0.129375E+01 0.205357E-01 - m_diagonalize : 0.319951E-01 0.507858E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.222783E+00 0.353624E-02 - local pseudopotentials : 0.545025E-03 0.865119E-05 - non-local pseudopotentials : 0.227378E+01 0.360918E-01 - hartree potentials : 0.913072E-02 0.144932E-03 - ion-ion interaction : 0.887566E+00 0.140884E-01 - structure factors : 0.709424E-01 0.112607E-02 - phase factors : 0.560284E-04 0.889339E-06 - masking and packing : 0.300447E+00 0.476900E-02 - queue fft : 0.290824E+01 0.461626E-01 - queue fft (serial) : 0.159391E+01 0.253002E-01 - queue fft (message passing): 0.108295E+01 0.171897E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.107 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.708 beta= 98.614 gamma= 89.084 - omega= 707.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64285086 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102582E+03 -0.21584E-07 0.67779E-05 - 20 -0.2085102583E+03 -0.66724E-09 0.93156E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102583E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2443976362E+02 ( 0.50916E+00/electron) - hartree energy : 0.4603189446E+02 ( 0.95900E+00/electron) - exc-corr energy : -0.5248991386E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022961169E+03 ( -0.96331E+01/ion) - - kinetic (planewave) : 0.1473785255E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438919955E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3242652051E+01 ( -0.67555E-01/electron) - V_Coul (planewave) : 0.9206378892E+02 ( 0.19180E+01/electron) - V_xc. (planewave) : -0.6786790333E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341701172E+00 - - orbital energies: - 0.7131901E+00 ( 19.407eV) - 0.6131246E+00 ( 16.684eV) - 0.5832654E+00 ( 15.872eV) - 0.5685347E+00 ( 15.471eV) - 0.5613298E+00 ( 15.275eV) - 0.5519103E+00 ( 15.018eV) - 0.5499347E+00 ( 14.965eV) - 0.5420353E+00 ( 14.750eV) - 0.5352489E+00 ( 14.565eV) - 0.5187008E+00 ( 14.115eV) - 0.5116289E+00 ( 13.922eV) - 0.4892715E+00 ( 13.314eV) - 0.4796567E+00 ( 13.052eV) - 0.4704105E+00 ( 12.801eV) - 0.4614721E+00 ( 12.557eV) - 0.4333922E+00 ( 11.793eV) - 0.4281761E+00 ( 11.651eV) - 0.4258587E+00 ( 11.588eV) - 0.4056349E+00 ( 11.038eV) - 0.3904862E+00 ( 10.626eV) - 0.3617380E+00 ( 9.843eV) - 0.3551638E+00 ( 9.665eV) - 0.3358518E+00 ( 9.139eV) - 0.3314293E+00 ( 9.019eV) - 0.3220002E+00 ( 8.762eV) - 0.3197266E+00 ( 8.700eV) - 0.3156303E+00 ( 8.589eV) - 0.3008439E+00 ( 8.186eV) - 0.2788012E+00 ( 7.587eV) - 0.2413523E+00 ( 6.568eV) - 0.2073550E+00 ( 5.642eV) - 0.2045827E+00 ( 5.567eV) - 0.1863986E+00 ( 5.072eV) - 0.1831588E+00 ( 4.984eV) - 0.1709610E+00 ( 4.652eV) - 0.1561297E+00 ( 4.249eV) - -0.5230962E-01 ( -1.423eV) - -0.8581756E-01 ( -2.335eV) - -0.1102001E+00 ( -2.999eV) - -0.1294798E+00 ( -3.523eV) - -0.1295202E+00 ( -3.524eV) - -0.1456123E+00 ( -3.962eV) - -0.1721835E+00 ( -4.685eV) - -0.2280381E+00 ( -6.205eV) - -0.2464449E+00 ( -6.706eV) - -0.2835982E+00 ( -7.717eV) - -0.3043106E+00 ( -8.281eV) - -0.3969885E+00 ( -10.803eV) - - Total PSPW energy : -0.2085102583E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224018E+00 - main loop : 0.602444E+01 - epilogue : 0.355241E-01 - total : 0.628398E+01 - cputime/step: 0.150611E+00 ( 40 evalulations, 18 linesearches) - - -Time spent doing total step - FFTs : 0.514510E-01 0.128627E-02 - dot products : 0.106788E+01 0.266969E-01 - geodesic : 0.112209E+01 0.280524E-01 - ffm_dgemm : 0.224712E+00 0.561781E-02 - fmf_dgemm : 0.870585E+00 0.217646E-01 - m_diagonalize : 0.215373E-01 0.538433E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141718E+00 0.354296E-02 - local pseudopotentials : 0.597000E-03 0.149250E-04 - non-local pseudopotentials : 0.132191E+01 0.330477E-01 - hartree potentials : 0.555372E-02 0.138843E-03 - ion-ion interaction : 0.591311E+00 0.147828E-01 - structure factors : 0.437076E-01 0.109269E-02 - phase factors : 0.591278E-04 0.147820E-05 - masking and packing : 0.219779E+00 0.549449E-02 - queue fft : 0.192724E+01 0.481810E-01 - queue fft (serial) : 0.103309E+01 0.258273E-01 - queue fft (message passing): 0.751373E+00 0.187843E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:04 2011 <<< -warning: line search wanted E= -208.514080 found E= -208.510377 Giving up search, set alpha= 0.02 - - -------- - Step 181 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92210315 5.53907042 3.01851386 - 2 Si 14.0000 4.32565786 6.43937960 6.57135192 - 3 Si 14.0000 1.93270023 9.97483806 3.41186418 - 4 Si 14.0000 3.31506078 2.00361197 6.17800160 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16083636 9.31944098 8.73658378 - 7 Mg 12.0000 4.08692465 2.65900904 0.85328200 - 8 O 8.0000 0.11284491 8.33545387 1.62381663 - 9 O 8.0000 5.13491610 3.64299616 7.96604915 - 10 O 8.0000 3.50167270 7.26767767 3.34651647 - 11 O 8.0000 1.74608831 4.71077236 6.24334931 - 12 O 8.0000 0.46824565 6.00553032 9.51077995 - 13 O 8.0000 4.77951536 5.97291970 0.07908583 - 14 O 8.0000 1.25534360 2.21242927 2.38699152 - 15 O 8.0000 3.99241741 9.76602076 7.20287426 - 16 O 8.0000 4.53894752 11.36279005 3.50734906 - 17 O 8.0000 0.70881349 0.61565998 6.08251672 - 18 O 8.0000 0.10522714 7.82937308 5.57302495 - 19 O 8.0000 5.14253387 4.14907695 4.01684083 - 20 H 1.0000 5.49686806 9.37821496 4.82236467 - 21 H 1.0000 -0.24910705 2.60023506 4.76750111 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.721 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - a= 6.722 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.612 gamma= 89.083 - omega= 707.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.721 0.108 0.000 > - a2=< 0.000 10.972 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.722 b= 10.972 c= 9.744 - alpha= 84.709 beta= 98.612 gamma= 89.083 - omega= 707.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64286855 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085102031E+03 -0.37752E-07 0.10017E-04 - 20 -0.2085102032E+03 -0.67526E-09 0.21317E-08 - 30 -0.2085102032E+03 -0.47298E-09 0.32166E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085102032E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2443949056E+02 ( 0.50916E+00/electron) - hartree energy : 0.4603136809E+02 ( 0.95899E+00/electron) - exc-corr energy : -0.5248954565E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2022962137E+03 ( -0.96332E+01/ion) - - kinetic (planewave) : 0.1473768640E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1438901476E+03 ( -0.29977E+01/electron) - V_nl (planewave) : -0.3242528271E+01 ( -0.67553E-01/electron) - V_Coul (planewave) : 0.9206273618E+02 ( 0.19180E+01/electron) - V_xc. (planewave) : -0.6786743375E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8341701004E+00 - - orbital energies: - 0.7130715E+00 ( 19.404eV) - 0.6131439E+00 ( 16.685eV) - 0.5832432E+00 ( 15.871eV) - 0.5685526E+00 ( 15.471eV) - 0.5613191E+00 ( 15.274eV) - 0.5518801E+00 ( 15.018eV) - 0.5499106E+00 ( 14.964eV) - 0.5420442E+00 ( 14.750eV) - 0.5352081E+00 ( 14.564eV) - 0.5187207E+00 ( 14.115eV) - 0.5116635E+00 ( 13.923eV) - 0.4892175E+00 ( 13.312eV) - 0.4797775E+00 ( 13.056eV) - 0.4703886E+00 ( 12.800eV) - 0.4614581E+00 ( 12.557eV) - 0.4333937E+00 ( 11.793eV) - 0.4282091E+00 ( 11.652eV) - 0.4258993E+00 ( 11.589eV) - 0.4055982E+00 ( 11.037eV) - 0.3905138E+00 ( 10.627eV) - 0.3616807E+00 ( 9.842eV) - 0.3551178E+00 ( 9.663eV) - 0.3358467E+00 ( 9.139eV) - 0.3314717E+00 ( 9.020eV) - 0.3219301E+00 ( 8.760eV) - 0.3196963E+00 ( 8.699eV) - 0.3156449E+00 ( 8.589eV) - 0.3008120E+00 ( 8.186eV) - 0.2788080E+00 ( 7.587eV) - 0.2413839E+00 ( 6.568eV) - 0.2073777E+00 ( 5.643eV) - 0.2046086E+00 ( 5.568eV) - 0.1864244E+00 ( 5.073eV) - 0.1831342E+00 ( 4.983eV) - 0.1709888E+00 ( 4.653eV) - 0.1561053E+00 ( 4.248eV) - -0.5235394E-01 ( -1.425eV) - -0.8578157E-01 ( -2.334eV) - -0.1101706E+00 ( -2.998eV) - -0.1294823E+00 ( -3.523eV) - -0.1295128E+00 ( -3.524eV) - -0.1456331E+00 ( -3.963eV) - -0.1722383E+00 ( -4.687eV) - -0.2280487E+00 ( -6.206eV) - -0.2464224E+00 ( -6.706eV) - -0.2835588E+00 ( -7.716eV) - -0.3043337E+00 ( -8.281eV) - -0.3969625E+00 ( -10.802eV) - - Total PSPW energy : -0.2085102032E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00167 -0.00493 0.00522 ) - 2 Si ( -0.00167 0.00493 -0.00522 ) - 3 Si ( 0.00129 -0.00245 0.00442 ) - 4 Si ( -0.00129 0.00245 -0.00442 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00344 -0.00013 -0.00016 ) - 7 Mg ( -0.00344 0.00013 0.00016 ) - 8 O ( -0.01608 0.00902 -0.01714 ) - 9 O ( 0.01608 -0.00902 0.01714 ) - 10 O ( -0.00462 -0.00862 0.00436 ) - 11 O ( 0.00462 0.00862 -0.00436 ) - 12 O ( -0.00101 0.00855 0.00384 ) - 13 O ( 0.00101 -0.00855 -0.00384 ) - 14 O ( 0.00423 0.00850 -0.00390 ) - 15 O ( -0.00423 -0.00850 0.00390 ) - 16 O ( 0.00193 -0.00109 0.00036 ) - 17 O ( -0.00193 0.00109 -0.00036 ) - 18 O ( 0.00098 0.00439 -0.00418 ) - 19 O ( -0.00098 -0.00439 0.00418 ) - 20 H ( 0.00101 0.00315 -0.00075 ) - 21 H ( -0.00101 -0.00315 0.00075 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.466944E-01 - |F|/nion = 0.222354E-02 - max|Fatom|= 0.251689E-01 ( 1.294eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01157 0.00378 0.00464 ) - ( 0.00647 -0.00216 -0.00234 ) - ( 0.00761 -0.00249 0.00450 ) - =================================================== - |S| = 0.17497E-01 - pressure = 0.464E-02 au - = 0.136E+01 Mbar - = 0.136E+03 GPa - = 0.135E+07 atm - - - dE/da = 0.01168 - dE/db = -0.00216 - dE/dc = 0.00352 - dE/dalpha = 0.02761 - dE/dbeta = -0.05139 - dE/dgamma = -0.03731 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306987E+01 - main loop : 0.121857E+02 - epilogue : 0.388579E-01 - total : 0.152944E+02 - cputime/step: 0.248688E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.873573E-01 0.178280E-02 - dot products : 0.158186E+01 0.322828E-01 - geodesic : 0.130579E+01 0.266487E-01 - ffm_dgemm : 0.246979E+00 0.504040E-02 - fmf_dgemm : 0.999970E+00 0.204076E-01 - m_diagonalize : 0.247459E-01 0.505019E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173183E+00 0.353435E-02 - local pseudopotentials : 0.426841E-02 0.871104E-04 - non-local pseudopotentials : 0.212873E+01 0.434434E-01 - hartree potentials : 0.705886E-02 0.144058E-03 - ion-ion interaction : 0.183331E+01 0.374144E-01 - structure factors : 0.789573E-01 0.161137E-02 - phase factors : 0.569820E-04 0.116290E-05 - masking and packing : 0.255445E+00 0.521315E-02 - queue fft : 0.227258E+01 0.463793E-01 - queue fft (serial) : 0.124153E+01 0.253373E-01 - queue fft (message passing): 0.852759E+00 0.174032E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:20 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 181 -208.51020316 3.8D-03 0.13256 0.05047 0.00004 0.00020 9932.3 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.474 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.719 b= 10.973 c= 9.744 - alpha= 84.707 beta= 98.617 gamma= 89.086 - omega= 707.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64260011 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085107746E+03 -0.47059E-04 0.76062E-02 - 20 -0.2085108606E+03 -0.83664E-06 0.22631E-05 - 30 -0.2085108627E+03 -0.32988E-07 0.68927E-07 - 40 -0.2085108627E+03 -0.10926E-08 0.29662E-08 - 50 -0.2085108627E+03 -0.87685E-09 0.38755E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085108627E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2447808750E+02 ( 0.50996E+00/electron) - hartree energy : 0.4618954083E+02 ( 0.96228E+00/electron) - exc-corr energy : -0.5248895510E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021777531E+03 ( -0.96275E+01/ion) - - kinetic (planewave) : 0.1473745745E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1441680881E+03 ( -0.30035E+01/electron) - V_nl (planewave) : -0.3240181827E+01 ( -0.67504E-01/electron) - V_Coul (planewave) : 0.9237908166E+02 ( 0.19246E+01/electron) - V_xc. (planewave) : -0.6786729879E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8339056274E+00 - - orbital energies: - 0.7149007E+00 ( 19.454eV) - 0.6133550E+00 ( 16.690eV) - 0.5846769E+00 ( 15.910eV) - 0.5697787E+00 ( 15.505eV) - 0.5617050E+00 ( 15.285eV) - 0.5531545E+00 ( 15.052eV) - 0.5510462E+00 ( 14.995eV) - 0.5412095E+00 ( 14.727eV) - 0.5357945E+00 ( 14.580eV) - 0.5195658E+00 ( 14.138eV) - 0.5122765E+00 ( 13.940eV) - 0.4894613E+00 ( 13.319eV) - 0.4810819E+00 ( 13.091eV) - 0.4723454E+00 ( 12.853eV) - 0.4609830E+00 ( 12.544eV) - 0.4336930E+00 ( 11.801eV) - 0.4289394E+00 ( 11.672eV) - 0.4238199E+00 ( 11.533eV) - 0.4065878E+00 ( 11.064eV) - 0.3895295E+00 ( 10.600eV) - 0.3624075E+00 ( 9.862eV) - 0.3565740E+00 ( 9.703eV) - 0.3367034E+00 ( 9.162eV) - 0.3314442E+00 ( 9.019eV) - 0.3225051E+00 ( 8.776eV) - 0.3206142E+00 ( 8.724eV) - 0.3153695E+00 ( 8.582eV) - 0.3010173E+00 ( 8.191eV) - 0.2792264E+00 ( 7.598eV) - 0.2420821E+00 ( 6.587eV) - 0.2068699E+00 ( 5.629eV) - 0.2045280E+00 ( 5.566eV) - 0.1866741E+00 ( 5.080eV) - 0.1820221E+00 ( 4.953eV) - 0.1712830E+00 ( 4.661eV) - 0.1566021E+00 ( 4.261eV) - -0.5097511E-01 ( -1.387eV) - -0.8566789E-01 ( -2.331eV) - -0.1099371E+00 ( -2.992eV) - -0.1290704E+00 ( -3.512eV) - -0.1300168E+00 ( -3.538eV) - -0.1449511E+00 ( -3.944eV) - -0.1705611E+00 ( -4.641eV) - -0.2279141E+00 ( -6.202eV) - -0.2461371E+00 ( -6.698eV) - -0.2845026E+00 ( -7.742eV) - -0.3035756E+00 ( -8.261eV) - -0.3974749E+00 ( -10.816eV) - - Total PSPW energy : -0.2085108627E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308891E+01 - main loop : 0.144257E+02 - epilogue : 0.381541E-01 - total : 0.175527E+02 - cputime/step: 0.151849E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116924E+00 0.123078E-02 - dot products : 0.270727E+01 0.284976E-01 - geodesic : 0.276913E+01 0.291487E-01 - ffm_dgemm : 0.494804E+00 0.520846E-02 - fmf_dgemm : 0.198860E+01 0.209326E-01 - m_diagonalize : 0.476079E-01 0.501136E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336312E+00 0.354012E-02 - local pseudopotentials : 0.610828E-03 0.642977E-05 - non-local pseudopotentials : 0.335404E+01 0.353056E-01 - hartree potentials : 0.134671E-01 0.141759E-03 - ion-ion interaction : 0.147822E+01 0.155602E-01 - structure factors : 0.110048E+00 0.115840E-02 - phase factors : 0.531673E-04 0.559656E-06 - masking and packing : 0.469143E+00 0.493835E-02 - queue fft : 0.445121E+01 0.468549E-01 - queue fft (serial) : 0.242340E+01 0.255094E-01 - queue fft (message passing): 0.168399E+01 0.177262E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:37 2011 <<< - Line search: - step= 0.50 grad=-2.2D-03 hess= 1.8D-03 energy= -208.510863 mode=downhill - new step= 0.62 predicted energy= -208.510888 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.719 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.618 gamma= 89.086 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253603 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085108841E+03 -0.26805E-05 0.43364E-03 - 20 -0.2085108891E+03 -0.48152E-07 0.12939E-06 - 30 -0.2085108892E+03 -0.20474E-08 0.39915E-08 - 40 -0.2085108892E+03 -0.74527E-09 0.62096E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085108892E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2448675036E+02 ( 0.51014E+00/electron) - hartree energy : 0.4622859056E+02 ( 0.96310E+00/electron) - exc-corr energy : -0.5248898502E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021475535E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1473749470E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1442383318E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3239556452E+01 ( -0.67491E-01/electron) - V_Coul (planewave) : 0.9245718112E+02 ( 0.19262E+01/electron) - V_xc. (planewave) : -0.6786748951E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8338472660E+00 - - orbital energies: - 0.7153321E+00 ( 19.465eV) - 0.6134034E+00 ( 16.692eV) - 0.5850217E+00 ( 15.919eV) - 0.5700528E+00 ( 15.512eV) - 0.5618004E+00 ( 15.287eV) - 0.5534560E+00 ( 15.060eV) - 0.5513018E+00 ( 15.002eV) - 0.5410332E+00 ( 14.722eV) - 0.5359254E+00 ( 14.583eV) - 0.5197583E+00 ( 14.143eV) - 0.5124204E+00 ( 13.944eV) - 0.4895055E+00 ( 13.320eV) - 0.4814036E+00 ( 13.100eV) - 0.4728078E+00 ( 12.866eV) - 0.4608825E+00 ( 12.541eV) - 0.4337566E+00 ( 11.803eV) - 0.4291010E+00 ( 11.677eV) - 0.4233052E+00 ( 11.519eV) - 0.4068303E+00 ( 11.071eV) - 0.3892718E+00 ( 10.593eV) - 0.3625883E+00 ( 9.867eV) - 0.3569086E+00 ( 9.712eV) - 0.3369201E+00 ( 9.168eV) - 0.3314256E+00 ( 9.019eV) - 0.3226278E+00 ( 8.779eV) - 0.3208238E+00 ( 8.730eV) - 0.3152911E+00 ( 8.580eV) - 0.3010637E+00 ( 8.192eV) - 0.2793171E+00 ( 7.601eV) - 0.2422619E+00 ( 6.592eV) - 0.2067759E+00 ( 5.627eV) - 0.2045129E+00 ( 5.565eV) - 0.1867393E+00 ( 5.081eV) - 0.1817313E+00 ( 4.945eV) - 0.1713302E+00 ( 4.662eV) - 0.1566931E+00 ( 4.264eV) - -0.5065828E-01 ( -1.378eV) - -0.8567087E-01 ( -2.331eV) - -0.1098752E+00 ( -2.990eV) - -0.1289726E+00 ( -3.510eV) - -0.1301416E+00 ( -3.541eV) - -0.1448008E+00 ( -3.940eV) - -0.1701729E+00 ( -4.631eV) - -0.2278946E+00 ( -6.201eV) - -0.2460664E+00 ( -6.696eV) - -0.2847495E+00 ( -7.748eV) - -0.3033931E+00 ( -8.256eV) - -0.3976092E+00 ( -10.820eV) - - Total PSPW energy : -0.2085108892E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309203E+01 - main loop : 0.114936E+02 - epilogue : 0.356739E-01 - total : 0.146213E+02 - cputime/step: 0.149268E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.936868E-01 0.121671E-02 - dot products : 0.211876E+01 0.275164E-01 - geodesic : 0.199553E+01 0.259159E-01 - ffm_dgemm : 0.394492E+00 0.512327E-02 - fmf_dgemm : 0.158686E+01 0.206086E-01 - m_diagonalize : 0.384171E-01 0.498923E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272625E+00 0.354059E-02 - local pseudopotentials : 0.607967E-03 0.789568E-05 - non-local pseudopotentials : 0.278992E+01 0.362328E-01 - hartree potentials : 0.111084E-01 0.144265E-03 - ion-ion interaction : 0.118252E+01 0.153573E-01 - structure factors : 0.889289E-01 0.115492E-02 - phase factors : 0.569820E-04 0.740026E-06 - masking and packing : 0.372165E+00 0.483332E-02 - queue fft : 0.357671E+01 0.464508E-01 - queue fft (serial) : 0.195218E+01 0.253530E-01 - queue fft (message passing): 0.134256E+01 0.174359E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:52 2011 <<< - - -------- - Step 182 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93307159 5.51779182 3.02545102 - 2 Si 14.0000 4.31006036 6.46155126 6.56420882 - 3 Si 14.0000 1.92339587 9.94019313 3.44559409 - 4 Si 14.0000 3.31973609 2.03914995 6.14406575 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18161939 9.33105962 8.75548023 - 7 Mg 12.0000 4.06151256 2.64828347 0.83417962 - 8 O 8.0000 0.11172692 8.33133102 1.62638390 - 9 O 8.0000 5.13140503 3.64801206 7.96327594 - 10 O 8.0000 3.51953902 7.26068585 3.34246095 - 11 O 8.0000 1.72359293 4.71865723 6.24719890 - 12 O 8.0000 0.46256816 6.01304922 9.51888093 - 13 O 8.0000 4.78056379 5.96629387 0.07077892 - 14 O 8.0000 1.25327418 2.23325522 2.39487549 - 15 O 8.0000 3.98985777 9.74608786 7.19478435 - 16 O 8.0000 4.52869547 11.35232912 3.49710656 - 17 O 8.0000 0.71443648 0.62701397 6.09255329 - 18 O 8.0000 0.11992700 7.83353675 5.56864162 - 19 O 8.0000 5.12320495 4.14580633 4.02101822 - 20 H 1.0000 5.49893905 9.38928283 4.82264965 - 21 H 1.0000 -0.25580710 2.59006025 4.76701020 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.718 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - a= 6.719 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.618 gamma= 89.086 - omega= 706.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:52 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.718 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.719 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.618 gamma= 89.086 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64253603 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085108892E+03 -0.43514E-09 0.31496E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085108892E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2448675048E+02 ( 0.51014E+00/electron) - hartree energy : 0.4622859066E+02 ( 0.96310E+00/electron) - exc-corr energy : -0.5248898494E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021475535E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1473749463E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1442383317E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3239556022E+01 ( -0.67491E-01/electron) - V_Coul (planewave) : 0.9245718131E+02 ( 0.19262E+01/electron) - V_xc. (planewave) : -0.6786748940E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8338472644E+00 - - orbital energies: - 0.7153321E+00 ( 19.465eV) - 0.6134034E+00 ( 16.692eV) - 0.5850216E+00 ( 15.919eV) - 0.5700528E+00 ( 15.512eV) - 0.5618004E+00 ( 15.287eV) - 0.5534560E+00 ( 15.060eV) - 0.5513017E+00 ( 15.002eV) - 0.5410332E+00 ( 14.722eV) - 0.5359254E+00 ( 14.583eV) - 0.5197583E+00 ( 14.143eV) - 0.5124204E+00 ( 13.944eV) - 0.4895055E+00 ( 13.320eV) - 0.4814036E+00 ( 13.100eV) - 0.4728078E+00 ( 12.866eV) - 0.4608825E+00 ( 12.541eV) - 0.4337566E+00 ( 11.803eV) - 0.4291010E+00 ( 11.677eV) - 0.4233052E+00 ( 11.519eV) - 0.4068303E+00 ( 11.071eV) - 0.3892718E+00 ( 10.593eV) - 0.3625883E+00 ( 9.867eV) - 0.3569086E+00 ( 9.712eV) - 0.3369201E+00 ( 9.168eV) - 0.3314256E+00 ( 9.019eV) - 0.3226278E+00 ( 8.779eV) - 0.3208238E+00 ( 8.730eV) - 0.3152911E+00 ( 8.580eV) - 0.3010637E+00 ( 8.192eV) - 0.2793171E+00 ( 7.601eV) - 0.2422619E+00 ( 6.592eV) - 0.2067759E+00 ( 5.627eV) - 0.2045129E+00 ( 5.565eV) - 0.1867393E+00 ( 5.081eV) - 0.1817313E+00 ( 4.945eV) - 0.1713302E+00 ( 4.662eV) - 0.1566931E+00 ( 4.264eV) - -0.5065829E-01 ( -1.378eV) - -0.8567087E-01 ( -2.331eV) - -0.1098752E+00 ( -2.990eV) - -0.1289726E+00 ( -3.510eV) - -0.1301416E+00 ( -3.541eV) - -0.1448008E+00 ( -3.940eV) - -0.1701729E+00 ( -4.631eV) - -0.2278946E+00 ( -6.201eV) - -0.2460664E+00 ( -6.696eV) - -0.2847495E+00 ( -7.748eV) - -0.3033931E+00 ( -8.256eV) - -0.3976092E+00 ( -10.820eV) - - Total PSPW energy : -0.2085108892E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00134 -0.00242 0.00285 ) - 2 Si ( 0.00134 0.00242 -0.00285 ) - 3 Si ( 0.00121 0.00354 0.00396 ) - 4 Si ( -0.00121 -0.00354 -0.00396 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00107 0.00065 0.00100 ) - 7 Mg ( 0.00107 -0.00065 -0.00100 ) - 8 O ( -0.01400 0.01300 -0.02040 ) - 9 O ( 0.01400 -0.01300 0.02040 ) - 10 O ( -0.00765 -0.00851 0.00137 ) - 11 O ( 0.00765 0.00851 -0.00137 ) - 12 O ( -0.00093 0.00630 -0.00257 ) - 13 O ( 0.00093 -0.00630 0.00257 ) - 14 O ( 0.00194 0.00836 -0.00347 ) - 15 O ( -0.00194 -0.00836 0.00347 ) - 16 O ( 0.00191 0.00699 -0.00015 ) - 17 O ( -0.00191 -0.00699 0.00015 ) - 18 O ( -0.00178 0.00464 -0.00248 ) - 19 O ( 0.00178 -0.00464 0.00248 ) - 20 H ( -0.00044 0.00395 -0.00087 ) - 21 H ( 0.00044 -0.00395 0.00087 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.488889E-01 - |F|/nion = 0.232804E-02 - max|Fatom|= 0.279507E-01 ( 1.437eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01246 0.00711 0.00968 ) - ( 0.01207 -0.00581 -0.00473 ) - ( 0.01523 -0.00481 0.00641 ) - =================================================== - |S| = 0.28239E-01 - pressure = 0.435E-02 au - = 0.128E+01 Mbar - = 0.128E+03 GPa - = 0.126E+07 atm - - - dE/da = 0.01265 - dE/db = -0.00581 - dE/dc = 0.00440 - dE/dalpha = 0.05340 - dE/dbeta = -0.10278 - dE/dgamma = -0.06993 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220363E+00 - main loop : 0.560134E+01 - epilogue : 0.387619E-01 - total : 0.586047E+01 - cputime/step: 0.140034E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.351391E-01 0.878477E-02 - dot products : 0.338918E+00 0.847294E-01 - geodesic : 0.768378E-01 0.192094E-01 - ffm_dgemm : 0.138941E-01 0.347352E-02 - fmf_dgemm : 0.399051E-01 0.997627E-02 - m_diagonalize : 0.245905E-02 0.614762E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141249E-01 0.353122E-02 - local pseudopotentials : 0.520682E-02 0.130171E-02 - non-local pseudopotentials : 0.518033E+00 0.129508E+00 - hartree potentials : 0.591516E-03 0.147879E-03 - ion-ion interaction : 0.124179E+01 0.310448E+00 - structure factors : 0.319633E-01 0.799084E-02 - phase factors : 0.581741E-04 0.145435E-04 - masking and packing : 0.467477E-01 0.116869E-01 - queue fft : 0.184233E+00 0.460582E-01 - queue fft (serial) : 0.101153E+00 0.252883E-01 - queue fft (message passing): 0.683148E-01 0.170787E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:58 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 182 -208.51088918 -6.9D-04 0.16331 0.05571 0.00158 0.00386 9970.4 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995579881169 48.00000000000000 4.4201188309500594E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.105 0.000 > - a2=< 0.000 10.978 0.000 > - a3=< -1.478 0.901 9.589 > - reciprocal: b1=< 0.937 0.000 0.144 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.978 c= 9.744 - alpha= 84.695 beta= 98.641 gamma= 89.102 - omega= 706.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64162798 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085057111E+03 -0.16716E-05 0.27763E-03 - 20 -0.2085057148E+03 -0.82925E-07 0.14513E-06 - 30 -0.2085057152E+03 -0.67908E-08 0.83462E-08 - 40 -0.2085057152E+03 -0.91457E-09 0.23608E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085057152E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2453594652E+02 ( 0.51117E+00/electron) - hartree energy : 0.4623864785E+02 ( 0.96331E+00/electron) - exc-corr energy : -0.5249775425E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021841450E+03 ( -0.96278E+01/ion) - - kinetic (planewave) : 0.1474081973E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1442320128E+03 ( -0.30048E+01/electron) - V_nl (planewave) : -0.3238648333E+01 ( -0.67472E-01/electron) - V_Coul (planewave) : 0.9247729569E+02 ( 0.19266E+01/electron) - V_xc. (planewave) : -0.6787888537E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335510035E+00 - - orbital energies: - 0.7165370E+00 ( 19.498eV) - 0.6144572E+00 ( 16.720eV) - 0.5858353E+00 ( 15.942eV) - 0.5710718E+00 ( 15.540eV) - 0.5623387E+00 ( 15.302eV) - 0.5541779E+00 ( 15.080eV) - 0.5521190E+00 ( 15.024eV) - 0.5410981E+00 ( 14.724eV) - 0.5367484E+00 ( 14.606eV) - 0.5207575E+00 ( 14.171eV) - 0.5132311E+00 ( 13.966eV) - 0.4899628E+00 ( 13.333eV) - 0.4812411E+00 ( 13.095eV) - 0.4733287E+00 ( 12.880eV) - 0.4613313E+00 ( 12.554eV) - 0.4339353E+00 ( 11.808eV) - 0.4295625E+00 ( 11.689eV) - 0.4236615E+00 ( 11.529eV) - 0.4076881E+00 ( 11.094eV) - 0.3896640E+00 ( 10.603eV) - 0.3633666E+00 ( 9.888eV) - 0.3574815E+00 ( 9.728eV) - 0.3374260E+00 ( 9.182eV) - 0.3319287E+00 ( 9.032eV) - 0.3233044E+00 ( 8.798eV) - 0.3213217E+00 ( 8.744eV) - 0.3155832E+00 ( 8.588eV) - 0.3015051E+00 ( 8.204eV) - 0.2799000E+00 ( 7.617eV) - 0.2426070E+00 ( 6.602eV) - 0.2069432E+00 ( 5.631eV) - 0.2045518E+00 ( 5.566eV) - 0.1872129E+00 ( 5.094eV) - 0.1822279E+00 ( 4.959eV) - 0.1715348E+00 ( 4.668eV) - 0.1570818E+00 ( 4.274eV) - -0.4937268E-01 ( -1.344eV) - -0.8478793E-01 ( -2.307eV) - -0.1095796E+00 ( -2.982eV) - -0.1286042E+00 ( -3.500eV) - -0.1290052E+00 ( -3.510eV) - -0.1443934E+00 ( -3.929eV) - -0.1699155E+00 ( -4.624eV) - -0.2277388E+00 ( -6.197eV) - -0.2459617E+00 ( -6.693eV) - -0.2849613E+00 ( -7.754eV) - -0.3028360E+00 ( -8.241eV) - -0.3975945E+00 ( -10.819eV) - - Total PSPW energy : -0.2085057152E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310518E+01 - main loop : 0.120736E+02 - epilogue : 0.358870E-01 - total : 0.152147E+02 - cputime/step: 0.145465E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101456E+00 0.122237E-02 - dot products : 0.222438E+01 0.267998E-01 - geodesic : 0.217219E+01 0.261709E-01 - ffm_dgemm : 0.431948E+00 0.520419E-02 - fmf_dgemm : 0.170571E+01 0.205508E-01 - m_diagonalize : 0.426428E-01 0.513769E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293801E+00 0.353977E-02 - local pseudopotentials : 0.623941E-03 0.751737E-05 - non-local pseudopotentials : 0.282482E+01 0.340340E-01 - hartree potentials : 0.115905E-01 0.139644E-03 - ion-ion interaction : 0.118203E+01 0.142413E-01 - structure factors : 0.916193E-01 0.110385E-02 - phase factors : 0.522137E-04 0.629080E-06 - masking and packing : 0.407688E+00 0.491191E-02 - queue fft : 0.381519E+01 0.459661E-01 - queue fft (serial) : 0.209339E+01 0.252216E-01 - queue fft (message passing): 0.142527E+01 0.171719E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:37:13 2011 <<< - Line search: - step= 0.90 grad=-3.9D-04 hess= 6.8D-03 energy= -208.505715 mode=bracket - new step= 0.03 predicted energy= -208.510895 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.717 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.718 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.619 gamma= 89.087 - omega= 706.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250699 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085108963E+03 -0.18303E-05 0.26211E-03 - 20 -0.2085109001E+03 -0.83255E-07 0.15391E-06 - 30 -0.2085109005E+03 -0.70898E-08 0.86501E-08 - 40 -0.2085109005E+03 -0.96685E-09 0.24806E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085109005E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2448828125E+02 ( 0.51017E+00/electron) - hartree energy : 0.4622905019E+02 ( 0.96311E+00/electron) - exc-corr energy : -0.5248929801E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021487309E+03 ( -0.96261E+01/ion) - - kinetic (planewave) : 0.1473764432E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1442385854E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3239779614E+01 ( -0.67495E-01/electron) - V_Coul (planewave) : 0.9245810039E+02 ( 0.19262E+01/electron) - V_xc. (planewave) : -0.6786789736E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8338385653E+00 - - orbital energies: - 0.7153699E+00 ( 19.466eV) - 0.6134201E+00 ( 16.692eV) - 0.5850411E+00 ( 15.920eV) - 0.5700782E+00 ( 15.513eV) - 0.5618200E+00 ( 15.288eV) - 0.5534812E+00 ( 15.061eV) - 0.5513238E+00 ( 15.002eV) - 0.5410336E+00 ( 14.722eV) - 0.5359515E+00 ( 14.584eV) - 0.5197847E+00 ( 14.144eV) - 0.5124427E+00 ( 13.944eV) - 0.4895176E+00 ( 13.321eV) - 0.4813984E+00 ( 13.100eV) - 0.4728266E+00 ( 12.866eV) - 0.4608980E+00 ( 12.542eV) - 0.4337631E+00 ( 11.803eV) - 0.4291163E+00 ( 11.677eV) - 0.4233191E+00 ( 11.519eV) - 0.4068570E+00 ( 11.071eV) - 0.3892848E+00 ( 10.593eV) - 0.3626122E+00 ( 9.867eV) - 0.3569304E+00 ( 9.713eV) - 0.3369372E+00 ( 9.169eV) - 0.3314439E+00 ( 9.019eV) - 0.3226500E+00 ( 8.780eV) - 0.3208382E+00 ( 8.731eV) - 0.3152984E+00 ( 8.580eV) - 0.3010790E+00 ( 8.193eV) - 0.2793367E+00 ( 7.601eV) - 0.2422727E+00 ( 6.593eV) - 0.2067826E+00 ( 5.627eV) - 0.2045127E+00 ( 5.565eV) - 0.1867551E+00 ( 5.082eV) - 0.1817435E+00 ( 4.946eV) - 0.1713360E+00 ( 4.662eV) - 0.1567079E+00 ( 4.264eV) - -0.5061687E-01 ( -1.377eV) - -0.8564132E-01 ( -2.330eV) - -0.1098637E+00 ( -2.990eV) - -0.1289595E+00 ( -3.509eV) - -0.1301039E+00 ( -3.540eV) - -0.1447868E+00 ( -3.940eV) - -0.1701623E+00 ( -4.630eV) - -0.2278881E+00 ( -6.201eV) - -0.2460623E+00 ( -6.696eV) - -0.2847550E+00 ( -7.749eV) - -0.3033757E+00 ( -8.255eV) - -0.3976080E+00 ( -10.820eV) - - Total PSPW energy : -0.2085109005E+03 + 0.7050201E+00 ( 19.185eV) + 0.6120874E+00 ( 16.656eV) + 0.5777032E+00 ( 15.720eV) + 0.5630098E+00 ( 15.320eV) + 0.5564078E+00 ( 15.141eV) + 0.5473881E+00 ( 14.895eV) + 0.5412244E+00 ( 14.728eV) + 0.5401850E+00 ( 14.699eV) + 0.5276780E+00 ( 14.359eV) + 0.5144045E+00 ( 13.998eV) + 0.5047344E+00 ( 13.735eV) + 0.4965990E+00 ( 13.513eV) + 0.4708689E+00 ( 12.813eV) + 0.4643760E+00 ( 12.636eV) + 0.4625663E+00 ( 12.587eV) + 0.4295823E+00 ( 11.690eV) + 0.4256364E+00 ( 11.582eV) + 0.4176879E+00 ( 11.366eV) + 0.4019312E+00 ( 10.937eV) + 0.3872073E+00 ( 10.537eV) + 0.3601809E+00 ( 9.801eV) + 0.3534565E+00 ( 9.618eV) + 0.3415705E+00 ( 9.295eV) + 0.3260237E+00 ( 8.872eV) + 0.3205164E+00 ( 8.722eV) + 0.3199478E+00 ( 8.706eV) + 0.3153963E+00 ( 8.582eV) + 0.2987574E+00 ( 8.130eV) + 0.2729513E+00 ( 7.427eV) + 0.2334376E+00 ( 6.352eV) + 0.2122738E+00 ( 5.776eV) + 0.2030392E+00 ( 5.525eV) + 0.1854147E+00 ( 5.045eV) + 0.1820809E+00 ( 4.955eV) + 0.1652143E+00 ( 4.496eV) + 0.1517567E+00 ( 4.130eV) + -0.5934941E-01 ( -1.615eV) + -0.9443845E-01 ( -2.570eV) + -0.1140602E+00 ( -3.104eV) + -0.1276133E+00 ( -3.473eV) + -0.1371081E+00 ( -3.731eV) + -0.1419756E+00 ( -3.863eV) + -0.1754780E+00 ( -4.775eV) + -0.2284198E+00 ( -6.216eV) + -0.2522788E+00 ( -6.865eV) + -0.2841509E+00 ( -7.732eV) + -0.3151980E+00 ( -8.577eV) + -0.3994859E+00 ( -10.871eV) + + Total PSPW energy : -0.2085242501E+03 === Spin Contamination === @@ -232798,42 +144861,321 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au cputime in seconds prologue : 0.307315E+01 - main loop : 0.122068E+02 - epilogue : 0.355911E-01 - total : 0.153156E+02 - cputime/step: 0.150702E+00 ( 81 evalulations, 36 linesearches) + main loop : 0.120493E+02 + epilogue : 0.373359E-01 + total : 0.151598E+02 + cputime/step: 0.154479E+00 ( 78 evalulations, 35 linesearches) Time spent doing total step - FFTs : 0.998650E-01 0.123290E-02 - dot products : 0.227433E+01 0.280782E-01 - geodesic : 0.235716E+01 0.291008E-01 - ffm_dgemm : 0.439513E+00 0.542609E-02 - fmf_dgemm : 0.174058E+01 0.214887E-01 - m_diagonalize : 0.424926E-01 0.524600E-03 + FFTs : 0.966218E-01 0.123874E-02 + dot products : 0.229845E+01 0.294673E-01 + geodesic : 0.216237E+01 0.277227E-01 + ffm_dgemm : 0.412066E+00 0.528290E-02 + fmf_dgemm : 0.170705E+01 0.218852E-01 + m_diagonalize : 0.411077E-01 0.527021E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287393E+00 0.354806E-02 - local pseudopotentials : 0.572920E-03 0.707308E-05 - non-local pseudopotentials : 0.279368E+01 0.344899E-01 - hartree potentials : 0.112789E-01 0.139245E-03 - ion-ion interaction : 0.118238E+01 0.145973E-01 - structure factors : 0.895619E-01 0.110570E-02 - phase factors : 0.529289E-04 0.653444E-06 - masking and packing : 0.409534E+00 0.505597E-02 - queue fft : 0.382787E+01 0.472576E-01 - queue fft (serial) : 0.207461E+01 0.256125E-01 - queue fft (message passing): 0.146209E+01 0.180505E-01 + exchange correlation : 0.276548E+00 0.354549E-02 + local pseudopotentials : 0.583887E-03 0.748573E-05 + non-local pseudopotentials : 0.299468E+01 0.383934E-01 + hartree potentials : 0.122736E-01 0.157353E-03 + ion-ion interaction : 0.119095E+01 0.152685E-01 + structure factors : 0.936935E-01 0.120120E-02 + phase factors : 0.653267E-04 0.837522E-06 + masking and packing : 0.344079E+00 0.441127E-02 + queue fft : 0.356603E+01 0.457184E-01 + queue fft (serial) : 0.196893E+01 0.252427E-01 + queue fft (message passing): 0.129684E+01 0.166261E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:37:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:09:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990908202856 48.00000000000000 9.0917971441228929E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.124 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.359 0.654 9.627 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.040 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 86.152 beta= 97.945 gamma= 88.946 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64138198 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085156428E+03 -0.82301E-05 0.13893E-02 + 20 -0.2085156579E+03 -0.12461E-06 0.42820E-06 + 30 -0.2085156582E+03 -0.62952E-08 0.98064E-08 + 40 -0.2085156582E+03 -0.93458E-09 0.36255E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085156582E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2410323776E+02 ( 0.50215E+00/electron) + hartree energy : 0.4610328164E+02 ( 0.96049E+00/electron) + exc-corr energy : -0.5250877322E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2018991155E+03 ( -0.96142E+01/ion) + + kinetic (planewave) : 0.1474903619E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1444150747E+03 ( -0.30086E+01/electron) + V_nl (planewave) : -0.3286338332E+01 ( -0.68465E-01/electron) + V_Coul (planewave) : 0.9220656328E+02 ( 0.19210E+01/electron) + V_xc. (planewave) : -0.6789227437E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8365775401E+00 + + orbital energies: + 0.7050665E+00 ( 19.186eV) + 0.6127806E+00 ( 16.675eV) + 0.5776457E+00 ( 15.719eV) + 0.5630710E+00 ( 15.322eV) + 0.5560992E+00 ( 15.132eV) + 0.5487738E+00 ( 14.933eV) + 0.5405684E+00 ( 14.710eV) + 0.5391604E+00 ( 14.671eV) + 0.5271345E+00 ( 14.344eV) + 0.5141441E+00 ( 13.991eV) + 0.5044347E+00 ( 13.726eV) + 0.4966774E+00 ( 13.515eV) + 0.4714875E+00 ( 12.830eV) + 0.4644583E+00 ( 12.639eV) + 0.4619257E+00 ( 12.570eV) + 0.4291935E+00 ( 11.679eV) + 0.4261498E+00 ( 11.596eV) + 0.4170605E+00 ( 11.349eV) + 0.4018969E+00 ( 10.936eV) + 0.3865611E+00 ( 10.519eV) + 0.3599340E+00 ( 9.794eV) + 0.3532549E+00 ( 9.613eV) + 0.3420079E+00 ( 9.307eV) + 0.3255848E+00 ( 8.860eV) + 0.3205164E+00 ( 8.722eV) + 0.3199721E+00 ( 8.707eV) + 0.3151758E+00 ( 8.576eV) + 0.2988512E+00 ( 8.132eV) + 0.2730021E+00 ( 7.429eV) + 0.2330942E+00 ( 6.343eV) + 0.2129331E+00 ( 5.794eV) + 0.2029471E+00 ( 5.523eV) + 0.1857917E+00 ( 5.056eV) + 0.1821173E+00 ( 4.956eV) + 0.1646563E+00 ( 4.481eV) + 0.1509143E+00 ( 4.107eV) + -0.6007043E-01 ( -1.635eV) + -0.9495477E-01 ( -2.584eV) + -0.1140868E+00 ( -3.104eV) + -0.1276041E+00 ( -3.472eV) + -0.1373988E+00 ( -3.739eV) + -0.1416903E+00 ( -3.856eV) + -0.1758594E+00 ( -4.785eV) + -0.2286253E+00 ( -6.221eV) + -0.2523538E+00 ( -6.867eV) + -0.2842585E+00 ( -7.735eV) + -0.3166969E+00 ( -8.618eV) + -0.3998251E+00 ( -10.880eV) + + Total PSPW energy : -0.2085156582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308405E+01 + main loop : 0.132553E+02 + epilogue : 0.365388E-01 + total : 0.163759E+02 + cputime/step: 0.157801E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.105030E+00 0.125036E-02 + dot products : 0.264869E+01 0.315320E-01 + geodesic : 0.236945E+01 0.282077E-01 + ffm_dgemm : 0.439942E+00 0.523740E-02 + fmf_dgemm : 0.184479E+01 0.219617E-01 + m_diagonalize : 0.442436E-01 0.526709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296932E+00 0.353490E-02 + local pseudopotentials : 0.572920E-03 0.682047E-05 + non-local pseudopotentials : 0.341903E+01 0.407028E-01 + hartree potentials : 0.134821E-01 0.160501E-03 + ion-ion interaction : 0.118619E+01 0.141213E-01 + structure factors : 0.995014E-01 0.118454E-02 + phase factors : 0.629425E-04 0.749316E-06 + masking and packing : 0.373336E+00 0.444447E-02 + queue fft : 0.390243E+01 0.464576E-01 + queue fft (serial) : 0.210992E+01 0.251181E-01 + queue fft (message passing): 0.145460E+01 0.173167E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:57 2011 <<< +warning: line search wanted E= -208.524339 found E= -208.515399 Flipped sign to alpha=-0.05 -------- - Step 183 + Step 101 -------- @@ -232844,45 +145186,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.93298252 5.51791816 3.02545472 - 2 Si 14.0000 4.30974155 6.46157887 6.56417930 - 3 Si 14.0000 1.92322354 9.94023682 3.44566948 - 4 Si 14.0000 3.31950054 2.03926022 6.14396453 + 1 Si 14.0000 0.98659358 5.47606070 3.02251609 + 2 Si 14.0000 4.36999613 6.28611175 6.60319503 + 3 Si 14.0000 1.96916683 10.00444149 3.34644867 + 4 Si 14.0000 3.38742288 1.75773096 6.27926245 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.18138563 9.33115935 8.75538221 - 7 Mg 12.0000 4.06133845 2.64833769 0.83425180 - 8 O 8.0000 0.11164953 8.33148863 1.62637323 - 9 O 8.0000 5.13107455 3.64800841 7.96326078 - 10 O 8.0000 3.51929036 7.26075935 3.34245055 - 11 O 8.0000 1.72343372 4.71873768 6.24718346 - 12 O 8.0000 0.46229799 6.01314261 9.51881799 - 13 O 8.0000 4.78042609 5.96635442 0.07081602 - 14 O 8.0000 1.25315580 2.23336662 2.39487200 - 15 O 8.0000 3.98956827 9.74613042 7.19476202 - 16 O 8.0000 4.52842333 11.35250060 3.49703919 - 17 O 8.0000 0.71430075 0.62699643 6.09259482 - 18 O 8.0000 0.11971244 7.83364444 5.56861188 - 19 O 8.0000 5.12301164 4.14585259 4.02102213 - 20 H 1.0000 5.49849057 9.38934870 4.82265471 - 21 H 1.0000 -0.25576649 2.59014833 4.76697930 + 6 Mg 12.0000 1.26466880 9.12030178 8.76044862 + 7 Mg 12.0000 4.09192091 2.64187067 0.86526250 + 8 O 8.0000 0.10195997 8.30310289 1.66960478 + 9 O 8.0000 5.25462974 3.45906956 7.95610634 + 10 O 8.0000 3.44453555 7.25337341 3.50014416 + 11 O 8.0000 1.91205416 4.50879904 6.12556696 + 12 O 8.0000 0.61007286 5.78923198 9.55509925 + 13 O 8.0000 4.74651685 5.97294048 0.07061187 + 14 O 8.0000 1.27349925 2.09991852 2.34036649 + 15 O 8.0000 4.08309046 9.66225394 7.28534463 + 16 O 8.0000 4.60770657 11.30714075 3.58927777 + 17 O 8.0000 0.74888315 0.45503171 6.03643335 + 18 O 8.0000 0.14359502 7.67971855 5.66311518 + 19 O 8.0000 5.21299469 4.08245390 3.96259594 + 20 H 1.0000 5.61907334 9.18433987 4.87425917 + 21 H 1.0000 -0.26248363 2.57783258 4.75145195 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.717 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - a= 6.718 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.619 gamma= 89.087 - omega= 706.9 + a1=< 6.718 0.124 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.671 9.626 > + a= 6.719 b= 10.966 c= 9.745 + alpha= 86.049 beta= 97.957 gamma= 88.939 + omega= 709.2 reciprocal lattice vectors in a.u. - b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > + b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.041 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -232921,7 +145263,1768 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:09:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991495653575 48.00000000000000 8.5043464245870837E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.124 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.671 9.626 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.041 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.966 c= 9.745 + alpha= 86.049 beta= 97.957 gamma= 88.939 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64152707 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085242344E+03 -0.83367E-05 0.13862E-02 + 20 -0.2085242497E+03 -0.12624E-06 0.43656E-06 + 30 -0.2085242500E+03 -0.60483E-08 0.98477E-08 + 40 -0.2085242501E+03 -0.99945E-09 0.32714E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085242501E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2411753216E+02 ( 0.50245E+00/electron) + hartree energy : 0.4607948912E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250795271E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019454983E+03 ( -0.96165E+01/ion) + + kinetic (planewave) : 0.1474946744E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443540091E+03 ( -0.30074E+01/electron) + V_nl (planewave) : -0.3290953404E+01 ( -0.68562E-01/electron) + V_Coul (planewave) : 0.9215897823E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6789115794E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364854036E+00 + + orbital energies: + 0.7050201E+00 ( 19.185eV) + 0.6120875E+00 ( 16.656eV) + 0.5777042E+00 ( 15.720eV) + 0.5630097E+00 ( 15.320eV) + 0.5564075E+00 ( 15.141eV) + 0.5473875E+00 ( 14.895eV) + 0.5412244E+00 ( 14.728eV) + 0.5401852E+00 ( 14.699eV) + 0.5276781E+00 ( 14.359eV) + 0.5144053E+00 ( 13.998eV) + 0.5047344E+00 ( 13.735eV) + 0.4965992E+00 ( 13.513eV) + 0.4708688E+00 ( 12.813eV) + 0.4643764E+00 ( 12.636eV) + 0.4625668E+00 ( 12.587eV) + 0.4295824E+00 ( 11.690eV) + 0.4256374E+00 ( 11.582eV) + 0.4176879E+00 ( 11.366eV) + 0.4019306E+00 ( 10.937eV) + 0.3872073E+00 ( 10.537eV) + 0.3601812E+00 ( 9.801eV) + 0.3534571E+00 ( 9.618eV) + 0.3415709E+00 ( 9.295eV) + 0.3260234E+00 ( 8.872eV) + 0.3205168E+00 ( 8.722eV) + 0.3199482E+00 ( 8.706eV) + 0.3153963E+00 ( 8.582eV) + 0.2987573E+00 ( 8.130eV) + 0.2729515E+00 ( 7.427eV) + 0.2334373E+00 ( 6.352eV) + 0.2122741E+00 ( 5.776eV) + 0.2030394E+00 ( 5.525eV) + 0.1854143E+00 ( 5.045eV) + 0.1820812E+00 ( 4.955eV) + 0.1652146E+00 ( 4.496eV) + 0.1517570E+00 ( 4.130eV) + -0.5934926E-01 ( -1.615eV) + -0.9443926E-01 ( -2.570eV) + -0.1140588E+00 ( -3.104eV) + -0.1276142E+00 ( -3.473eV) + -0.1371072E+00 ( -3.731eV) + -0.1419761E+00 ( -3.863eV) + -0.1754774E+00 ( -4.775eV) + -0.2284196E+00 ( -6.216eV) + -0.2522790E+00 ( -6.865eV) + -0.2841504E+00 ( -7.732eV) + -0.3151983E+00 ( -8.577eV) + -0.3994856E+00 ( -10.871eV) + + Total PSPW energy : -0.2085242501E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00498 0.00122 0.00876 ) + 2 Si ( 0.00498 -0.00122 -0.00876 ) + 3 Si ( 0.00371 -0.00634 -0.00091 ) + 4 Si ( -0.00371 0.00634 0.00091 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00454 -0.00225 -0.00106 ) + 7 Mg ( 0.00454 0.00225 0.00106 ) + 8 O ( -0.00193 0.00238 -0.00794 ) + 9 O ( 0.00193 -0.00238 0.00794 ) + 10 O ( 0.00629 0.00270 -0.01218 ) + 11 O ( -0.00629 -0.00270 0.01218 ) + 12 O ( -0.00308 -0.00621 -0.00358 ) + 13 O ( 0.00308 0.00621 0.00358 ) + 14 O ( -0.00359 -0.00282 -0.00001 ) + 15 O ( 0.00359 0.00282 0.00001 ) + 16 O ( -0.00190 -0.01058 -0.00534 ) + 17 O ( 0.00190 0.01058 0.00534 ) + 18 O ( -0.00906 -0.00337 -0.00999 ) + 19 O ( 0.00906 0.00337 0.00999 ) + 20 H ( -0.00176 0.00146 0.00162 ) + 21 H ( 0.00176 -0.00146 -0.00162 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.419383E-01 + |F|/nion = 0.199706E-02 + max|Fatom|= 0.139745E-01 ( 0.719eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00600 -0.00625 0.01065 ) + ( -0.01312 0.00504 -0.01912 ) + ( 0.01520 -0.01694 -0.00026 ) + =================================================== + |S| = 0.35634E-01 + pressure = -.409E-03 au + = -.120E+00 Mbar + = -.120E+02 GPa + = -.119E+06 atm + + + dE/da = -0.00624 + dE/db = 0.00504 + dE/dc = -0.00306 + dE/dalpha = 0.18762 + dE/dbeta = -0.10242 + dE/dgamma = 0.09480 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306255E+01 + main loop : 0.176823E+02 + epilogue : 0.372751E-01 + total : 0.207821E+02 + cputime/step: 0.215637E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.129127E+00 0.157472E-02 + dot products : 0.286515E+01 0.349408E-01 + geodesic : 0.229538E+01 0.279924E-01 + ffm_dgemm : 0.427595E+00 0.521457E-02 + fmf_dgemm : 0.180235E+01 0.219798E-01 + m_diagonalize : 0.424976E-01 0.518264E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289356E+00 0.352874E-02 + local pseudopotentials : 0.427365E-02 0.521177E-04 + non-local pseudopotentials : 0.376424E+01 0.459053E-01 + hartree potentials : 0.131364E-01 0.160200E-03 + ion-ion interaction : 0.213370E+01 0.260207E-01 + structure factors : 0.115234E+00 0.140530E-02 + phase factors : 0.641346E-04 0.782129E-06 + masking and packing : 0.381806E+00 0.465618E-02 + queue fft : 0.383292E+01 0.467429E-01 + queue fft (serial) : 0.205941E+01 0.251148E-01 + queue fft (message passing): 0.143839E+01 0.175413E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 101 -208.52425006 -1.1D-03 0.18762 0.05556 0.00022 0.00090 7322.9 + ok ok + + Taking step in negative mode 1 eval=-1.2D+01 grad= 1.7D-01 step=-1.4D-02 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99946399019235 47.99999999999999 5.3600980764656470E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.725 0.134 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.390 0.836 9.609 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.011 0.573 -0.052 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.961 c= 9.745 + alpha= 85.078 beta= 98.103 gamma= 88.860 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64312918 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084960520E+03 -0.13035E-02 0.26928E+00 + - 10 steepest descent iterations performed + 20 -0.2084984553E+03 -0.13439E-04 0.57365E-04 + 30 -0.2084984929E+03 -0.60373E-06 0.13408E-05 + 40 -0.2084984950E+03 -0.33461E-07 0.75147E-07 + 50 -0.2084984951E+03 -0.24978E-08 0.17599E-08 + 60 -0.2084984952E+03 -0.96192E-09 0.80897E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084984952E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2434698657E+02 ( 0.50723E+00/electron) + hartree energy : 0.4584578567E+02 ( 0.95512E+00/electron) + exc-corr energy : -0.5247482504E+02 ( -0.10932E+01/electron) + ion-ion energy : -0.2023722178E+03 ( -0.96368E+01/ion) + + kinetic (planewave) : 0.1472974708E+03 ( 0.30687E+01/electron) + V_local (planewave) : -0.1436028043E+03 ( -0.29917E+01/electron) + V_nl (planewave) : -0.3191904400E+01 ( -0.66498E-01/electron) + V_Coul (planewave) : 0.9169157133E+02 ( 0.19102E+01/electron) + V_xc. (planewave) : -0.6784734679E+02 ( -0.14135E+01/electron) + Virial Coefficient : -0.8347087262E+00 + + orbital energies: + 0.7033168E+00 ( 19.138eV) + 0.6052110E+00 ( 16.469eV) + 0.5827354E+00 ( 15.857eV) + 0.5638630E+00 ( 15.344eV) + 0.5627039E+00 ( 15.312eV) + 0.5535450E+00 ( 15.063eV) + 0.5464823E+00 ( 14.871eV) + 0.5372383E+00 ( 14.619eV) + 0.5353487E+00 ( 14.568eV) + 0.5167032E+00 ( 14.060eV) + 0.5105730E+00 ( 13.894eV) + 0.4909981E+00 ( 13.361eV) + 0.4787703E+00 ( 13.028eV) + 0.4730884E+00 ( 12.873eV) + 0.4609674E+00 ( 12.544eV) + 0.4366433E+00 ( 11.882eV) + 0.4237464E+00 ( 11.531eV) + 0.4231088E+00 ( 11.513eV) + 0.4035870E+00 ( 10.982eV) + 0.3944955E+00 ( 10.735eV) + 0.3625809E+00 ( 9.866eV) + 0.3551385E+00 ( 9.664eV) + 0.3353006E+00 ( 9.124eV) + 0.3304233E+00 ( 8.991eV) + 0.3228752E+00 ( 8.786eV) + 0.3192412E+00 ( 8.687eV) + 0.3158636E+00 ( 8.595eV) + 0.3002879E+00 ( 8.171eV) + 0.2730489E+00 ( 7.430eV) + 0.2386454E+00 ( 6.494eV) + 0.2062699E+00 ( 5.613eV) + 0.2051984E+00 ( 5.584eV) + 0.1825670E+00 ( 4.968eV) + 0.1798298E+00 ( 4.893eV) + 0.1719327E+00 ( 4.679eV) + 0.1605312E+00 ( 4.368eV) + -0.4923422E-01 ( -1.340eV) + -0.8798652E-01 ( -2.394eV) + -0.1150348E+00 ( -3.130eV) + -0.1301877E+00 ( -3.543eV) + -0.1339420E+00 ( -3.645eV) + -0.1474588E+00 ( -4.013eV) + -0.1699139E+00 ( -4.624eV) + -0.2256633E+00 ( -6.141eV) + -0.2519963E+00 ( -6.857eV) + -0.2831693E+00 ( -7.705eV) + -0.2979217E+00 ( -8.107eV) + -0.3968583E+00 ( -10.799eV) + + Total PSPW energy : -0.2084984952E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306125E+01 + main loop : 0.196130E+02 + epilogue : 0.377831E-01 + total : 0.227120E+02 + cputime/step: 0.152039E+00 ( 129 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.159288E+00 0.123479E-02 + dot products : 0.379077E+01 0.293858E-01 + geodesic : 0.348635E+01 0.270260E-01 + ffm_dgemm : 0.747698E+00 0.579611E-02 + fmf_dgemm : 0.277317E+01 0.214975E-01 + m_diagonalize : 0.612426E-01 0.474749E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.455049E+00 0.352751E-02 + local pseudopotentials : 0.560045E-03 0.434144E-05 + non-local pseudopotentials : 0.497598E+01 0.385735E-01 + hartree potentials : 0.186079E-01 0.144247E-03 + ion-ion interaction : 0.177615E+01 0.137686E-01 + structure factors : 0.146280E+00 0.113395E-02 + phase factors : 0.700951E-04 0.543373E-06 + masking and packing : 0.551924E+00 0.427848E-02 + queue fft : 0.588529E+01 0.456224E-01 + queue fft (serial) : 0.324005E+01 0.251167E-01 + queue fft (message passing): 0.215014E+01 0.166678E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:41 2011 <<< + Line search: + step= 1.00 grad=-1.6D-02 hess= 4.1D-02 energy= -208.498495 mode=bracket + new step= 0.19 predicted energy= -208.525734 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978534496625 48.00000000000000 2.1465503375139861E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.703 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.865 beta= 97.985 gamma= 88.924 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64181828 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085136806E+03 -0.86759E-03 0.17774E+00 + 20 -0.2085152780E+03 -0.11885E-04 0.39526E-04 + 30 -0.2085153072E+03 -0.56347E-06 0.74877E-06 + 40 -0.2085153088E+03 -0.28042E-07 0.46769E-07 + 50 -0.2085153088E+03 -0.19994E-08 0.99997E-09 + 60 -0.2085153088E+03 -0.88573E-09 0.45195E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085153088E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2416353949E+02 ( 0.50341E+00/electron) + hartree energy : 0.4601171080E+02 ( 0.95858E+00/electron) + exc-corr energy : -0.5249844885E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020473025E+03 ( -0.96213E+01/ion) + + kinetic (planewave) : 0.1474264122E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441499011E+03 ( -0.30031E+01/electron) + V_nl (planewave) : -0.3257779485E+01 ( -0.67870E-01/electron) + V_Coul (planewave) : 0.9202342160E+02 ( 0.19172E+01/electron) + V_xc. (planewave) : -0.6787861379E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8360976224E+00 + + orbital energies: + 0.7046758E+00 ( 19.175eV) + 0.6106218E+00 ( 16.616eV) + 0.5783360E+00 ( 15.737eV) + 0.5626191E+00 ( 15.310eV) + 0.5566166E+00 ( 15.146eV) + 0.5456991E+00 ( 14.849eV) + 0.5429141E+00 ( 14.774eV) + 0.5426022E+00 ( 14.765eV) + 0.5292087E+00 ( 14.401eV) + 0.5148428E+00 ( 14.010eV) + 0.5058396E+00 ( 13.765eV) + 0.4958068E+00 ( 13.492eV) + 0.4713230E+00 ( 12.825eV) + 0.4647081E+00 ( 12.645eV) + 0.4645332E+00 ( 12.641eV) + 0.4311139E+00 ( 11.731eV) + 0.4246515E+00 ( 11.555eV) + 0.4190569E+00 ( 11.403eV) + 0.4024057E+00 ( 10.950eV) + 0.3893814E+00 ( 10.596eV) + 0.3609305E+00 ( 9.821eV) + 0.3538707E+00 ( 9.629eV) + 0.3401859E+00 ( 9.257eV) + 0.3267676E+00 ( 8.892eV) + 0.3207575E+00 ( 8.728eV) + 0.3198548E+00 ( 8.704eV) + 0.3161721E+00 ( 8.604eV) + 0.2993913E+00 ( 8.147eV) + 0.2728659E+00 ( 7.425eV) + 0.2344487E+00 ( 6.380eV) + 0.2108828E+00 ( 5.738eV) + 0.2034228E+00 ( 5.535eV) + 0.1843508E+00 ( 5.016eV) + 0.1821142E+00 ( 4.956eV) + 0.1666893E+00 ( 4.536eV) + 0.1537871E+00 ( 4.185eV) + -0.5756552E-01 ( -1.566eV) + -0.9317706E-01 ( -2.535eV) + -0.1144990E+00 ( -3.116eV) + -0.1281012E+00 ( -3.486eV) + -0.1365834E+00 ( -3.717eV) + -0.1426907E+00 ( -3.883eV) + -0.1746160E+00 ( -4.752eV) + -0.2280453E+00 ( -6.205eV) + -0.2522297E+00 ( -6.864eV) + -0.2838698E+00 ( -7.725eV) + -0.3115377E+00 ( -8.477eV) + -0.3987631E+00 ( -10.851eV) + + Total PSPW energy : -0.2085153088E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305984E+01 + main loop : 0.188513E+02 + epilogue : 0.370190E-01 + total : 0.219482E+02 + cputime/step: 0.157094E+00 ( 120 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.147835E+00 0.123196E-02 + dot products : 0.380452E+01 0.317043E-01 + geodesic : 0.368730E+01 0.307275E-01 + ffm_dgemm : 0.626869E+00 0.522391E-02 + fmf_dgemm : 0.257396E+01 0.214497E-01 + m_diagonalize : 0.620391E-01 0.516993E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.423234E+00 0.352695E-02 + local pseudopotentials : 0.567913E-03 0.473261E-05 + non-local pseudopotentials : 0.460412E+01 0.383677E-01 + hartree potentials : 0.183015E-01 0.152512E-03 + ion-ion interaction : 0.177586E+01 0.147988E-01 + structure factors : 0.142114E+00 0.118428E-02 + phase factors : 0.689030E-04 0.574191E-06 + masking and packing : 0.531871E+00 0.443226E-02 + queue fft : 0.553345E+01 0.461121E-01 + queue fft (serial) : 0.302618E+01 0.252181E-01 + queue fft (message passing): 0.203522E+01 0.169602E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995920008794 48.00000000000000 4.0799912063960164E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.679 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.003 beta= 97.964 gamma= 88.935 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64159935 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232701E+03 -0.29302E-04 0.54695E-02 + 20 -0.2085233233E+03 -0.39189E-06 0.12342E-05 + 30 -0.2085233242E+03 -0.17451E-07 0.21976E-07 + 40 -0.2085233243E+03 -0.10069E-08 0.14179E-08 + 50 -0.2085233243E+03 -0.63086E-09 0.25056E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085233243E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412893554E+02 ( 0.50269E+00/electron) + hartree energy : 0.4606294349E+02 ( 0.95964E+00/electron) + exc-corr energy : -0.5250579219E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019718352E+03 ( -0.96177E+01/ion) + + kinetic (planewave) : 0.1474801977E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1443048875E+03 ( -0.30064E+01/electron) + V_nl (planewave) : -0.3283950546E+01 ( -0.68416E-01/electron) + V_Coul (planewave) : 0.9212588699E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6788831111E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363920315E+00 + + orbital energies: + 0.7049354E+00 ( 19.182eV) + 0.6117231E+00 ( 16.646eV) + 0.5779749E+00 ( 15.728eV) + 0.5629284E+00 ( 15.318eV) + 0.5564375E+00 ( 15.142eV) + 0.5469359E+00 ( 14.883eV) + 0.5416029E+00 ( 14.738eV) + 0.5407560E+00 ( 14.715eV) + 0.5280534E+00 ( 14.369eV) + 0.5145293E+00 ( 14.001eV) + 0.5049848E+00 ( 13.741eV) + 0.4964058E+00 ( 13.508eV) + 0.4709140E+00 ( 12.814eV) + 0.4645049E+00 ( 12.640eV) + 0.4630303E+00 ( 12.600eV) + 0.4299766E+00 ( 11.700eV) + 0.4253866E+00 ( 11.575eV) + 0.4180170E+00 ( 11.375eV) + 0.4019869E+00 ( 10.939eV) + 0.3876550E+00 ( 10.549eV) + 0.3603645E+00 ( 9.806eV) + 0.3534833E+00 ( 9.619eV) + 0.3412771E+00 ( 9.287eV) + 0.3262302E+00 ( 8.877eV) + 0.3205320E+00 ( 8.722eV) + 0.3199477E+00 ( 8.706eV) + 0.3156173E+00 ( 8.588eV) + 0.2989185E+00 ( 8.134eV) + 0.2729560E+00 ( 7.428eV) + 0.2336909E+00 ( 6.359eV) + 0.2119382E+00 ( 5.767eV) + 0.2031379E+00 ( 5.528eV) + 0.1851479E+00 ( 5.038eV) + 0.1820898E+00 ( 4.955eV) + 0.1655369E+00 ( 4.505eV) + 0.1522979E+00 ( 4.144eV) + -0.5887900E-01 ( -1.602eV) + -0.9412894E-01 ( -2.561eV) + -0.1141656E+00 ( -3.107eV) + -0.1277356E+00 ( -3.476eV) + -0.1369642E+00 ( -3.727eV) + -0.1421371E+00 ( -3.868eV) + -0.1752457E+00 ( -4.769eV) + -0.2283228E+00 ( -6.213eV) + -0.2522632E+00 ( -6.864eV) + -0.2840665E+00 ( -7.730eV) + -0.3142474E+00 ( -8.551eV) + -0.3992810E+00 ( -10.865eV) + + Total PSPW energy : -0.2085233243E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308110E+01 + main loop : 0.151607E+02 + epilogue : 0.366569E-01 + total : 0.182785E+02 + cputime/step: 0.159587E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118187E+00 0.124408E-02 + dot products : 0.296537E+01 0.312144E-01 + geodesic : 0.268291E+01 0.282412E-01 + ffm_dgemm : 0.488282E+00 0.513981E-02 + fmf_dgemm : 0.210970E+01 0.222074E-01 + m_diagonalize : 0.487905E-01 0.513584E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334947E+00 0.352576E-02 + local pseudopotentials : 0.565052E-03 0.594792E-05 + non-local pseudopotentials : 0.394335E+01 0.415089E-01 + hartree potentials : 0.149658E-01 0.157534E-03 + ion-ion interaction : 0.147924E+01 0.155709E-01 + structure factors : 0.118732E+00 0.124982E-02 + phase factors : 0.681877E-04 0.717765E-06 + masking and packing : 0.418522E+00 0.440550E-02 + queue fft : 0.441893E+01 0.465151E-01 + queue fft (serial) : 0.237892E+01 0.250413E-01 + queue fft (message passing): 0.166220E+01 0.174968E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990854884564 48.00000000000000 9.1451154361266163E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.124 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.360 0.664 9.626 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.041 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.719 b= 10.967 c= 9.745 + alpha= 86.095 beta= 97.950 gamma= 88.943 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64145514 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085121366E+03 -0.13399E-04 0.24497E-02 + 20 -0.2085121611E+03 -0.18612E-06 0.66041E-06 + 30 -0.2085121615E+03 -0.96705E-08 0.13499E-07 + 40 -0.2085121616E+03 -0.73828E-09 0.72186E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085121616E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2410939990E+02 ( 0.50228E+00/electron) + hartree energy : 0.4608604996E+02 ( 0.96013E+00/electron) + exc-corr energy : -0.5250760006E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019185768E+03 ( -0.96152E+01/ion) + + kinetic (planewave) : 0.1474772364E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1443698319E+03 ( -0.30077E+01/electron) + V_nl (planewave) : -0.3279439248E+01 ( -0.68322E-01/electron) + V_Coul (planewave) : 0.9217209991E+02 ( 0.19203E+01/electron) + V_xc. (planewave) : -0.6789066531E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8365212117E+00 + + orbital energies: + 0.7050889E+00 ( 19.187eV) + 0.6125649E+00 ( 16.669eV) + 0.5777125E+00 ( 15.720eV) + 0.5630599E+00 ( 15.322eV) + 0.5562928E+00 ( 15.138eV) + 0.5485822E+00 ( 14.928eV) + 0.5409801E+00 ( 14.721eV) + 0.5396256E+00 ( 14.684eV) + 0.5272991E+00 ( 14.349eV) + 0.5142073E+00 ( 13.992eV) + 0.5045714E+00 ( 13.730eV) + 0.4966783E+00 ( 13.515eV) + 0.4714441E+00 ( 12.829eV) + 0.4644556E+00 ( 12.639eV) + 0.4622267E+00 ( 12.578eV) + 0.4293396E+00 ( 11.683eV) + 0.4260542E+00 ( 11.594eV) + 0.4173025E+00 ( 11.355eV) + 0.4018361E+00 ( 10.935eV) + 0.3867230E+00 ( 10.523eV) + 0.3599699E+00 ( 9.795eV) + 0.3533731E+00 ( 9.616eV) + 0.3418689E+00 ( 9.303eV) + 0.3258702E+00 ( 8.867eV) + 0.3205214E+00 ( 8.722eV) + 0.3200138E+00 ( 8.708eV) + 0.3152208E+00 ( 8.578eV) + 0.2988750E+00 ( 8.133eV) + 0.2730149E+00 ( 7.429eV) + 0.2332414E+00 ( 6.347eV) + 0.2127055E+00 ( 5.788eV) + 0.2029754E+00 ( 5.523eV) + 0.1856313E+00 ( 5.051eV) + 0.1820973E+00 ( 4.955eV) + 0.1647831E+00 ( 4.484eV) + 0.1511746E+00 ( 4.114eV) + -0.5993264E-01 ( -1.631eV) + -0.9480331E-01 ( -2.580eV) + -0.1140704E+00 ( -3.104eV) + -0.1276134E+00 ( -3.473eV) + -0.1373453E+00 ( -3.737eV) + -0.1419226E+00 ( -3.862eV) + -0.1757497E+00 ( -4.782eV) + -0.2285751E+00 ( -6.220eV) + -0.2524025E+00 ( -6.868eV) + -0.2842725E+00 ( -7.736eV) + -0.3162366E+00 ( -8.605eV) + -0.3997576E+00 ( -10.878eV) + + Total PSPW energy : -0.2085121616E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306200E+01 + main loop : 0.138139E+02 + epilogue : 0.365648E-01 + total : 0.169125E+02 + cputime/step: 0.155212E+00 ( 89 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.110290E+00 0.123921E-02 + dot products : 0.270780E+01 0.304247E-01 + geodesic : 0.257097E+01 0.288873E-01 + ffm_dgemm : 0.462490E+00 0.519652E-02 + fmf_dgemm : 0.198626E+01 0.223175E-01 + m_diagonalize : 0.462716E-01 0.519905E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.313934E+00 0.352735E-02 + local pseudopotentials : 0.575066E-03 0.646141E-05 + non-local pseudopotentials : 0.351811E+01 0.395293E-01 + hartree potentials : 0.139098E-01 0.156290E-03 + ion-ion interaction : 0.118345E+01 0.132972E-01 + structure factors : 0.100668E+00 0.113110E-02 + phase factors : 0.708103E-04 0.795622E-06 + masking and packing : 0.391142E+00 0.439485E-02 + queue fft : 0.411173E+01 0.461993E-01 + queue fft (serial) : 0.222490E+01 0.249989E-01 + queue fft (message passing): 0.153696E+01 0.172692E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991477092984 48.00000000000000 8.5229070158732156E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.679 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.003 beta= 97.964 gamma= 88.935 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64159935 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085233073E+03 -0.13281E-04 0.24172E-02 + 20 -0.2085233316E+03 -0.18416E-06 0.65720E-06 + 30 -0.2085233321E+03 -0.89204E-08 0.13255E-07 + 40 -0.2085233321E+03 -0.90796E-09 0.67379E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085233321E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412819071E+02 ( 0.50267E+00/electron) + hartree energy : 0.4605896504E+02 ( 0.95956E+00/electron) + exc-corr energy : -0.5250586398E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019750862E+03 ( -0.96179E+01/ion) + + kinetic (planewave) : 0.1474802821E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442978187E+03 ( -0.30062E+01/electron) + V_nl (planewave) : -0.3283810358E+01 ( -0.68413E-01/electron) + V_Coul (planewave) : 0.9211793007E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6788839241E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363971755E+00 + + orbital energies: + 0.7049940E+00 ( 19.184eV) + 0.6117110E+00 ( 16.646eV) + 0.5779260E+00 ( 15.726eV) + 0.5628992E+00 ( 15.317eV) + 0.5564199E+00 ( 15.141eV) + 0.5469596E+00 ( 14.884eV) + 0.5415697E+00 ( 14.737eV) + 0.5407266E+00 ( 14.714eV) + 0.5280287E+00 ( 14.369eV) + 0.5145078E+00 ( 14.001eV) + 0.5049945E+00 ( 13.742eV) + 0.4964173E+00 ( 13.508eV) + 0.4709264E+00 ( 12.815eV) + 0.4644803E+00 ( 12.639eV) + 0.4630279E+00 ( 12.600eV) + 0.4299592E+00 ( 11.700eV) + 0.4253675E+00 ( 11.575eV) + 0.4180347E+00 ( 11.375eV) + 0.4019632E+00 ( 10.938eV) + 0.3876626E+00 ( 10.549eV) + 0.3603631E+00 ( 9.806eV) + 0.3534774E+00 ( 9.619eV) + 0.3412861E+00 ( 9.287eV) + 0.3262420E+00 ( 8.878eV) + 0.3205292E+00 ( 8.722eV) + 0.3199403E+00 ( 8.706eV) + 0.3155927E+00 ( 8.588eV) + 0.2989068E+00 ( 8.134eV) + 0.2729480E+00 ( 7.427eV) + 0.2336918E+00 ( 6.359eV) + 0.2119292E+00 ( 5.767eV) + 0.2031299E+00 ( 5.527eV) + 0.1851337E+00 ( 5.038eV) + 0.1820733E+00 ( 4.955eV) + 0.1655274E+00 ( 4.504eV) + 0.1522908E+00 ( 4.144eV) + -0.5892804E-01 ( -1.604eV) + -0.9411748E-01 ( -2.561eV) + -0.1141774E+00 ( -3.107eV) + -0.1277130E+00 ( -3.475eV) + -0.1369713E+00 ( -3.727eV) + -0.1421418E+00 ( -3.868eV) + -0.1752651E+00 ( -4.769eV) + -0.2283308E+00 ( -6.213eV) + -0.2522686E+00 ( -6.865eV) + -0.2840749E+00 ( -7.730eV) + -0.3142666E+00 ( -8.552eV) + -0.3992875E+00 ( -10.865eV) + + Total PSPW energy : -0.2085233321E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306286E+01 + main loop : 0.130486E+02 + epilogue : 0.373039E-01 + total : 0.161487E+02 + cputime/step: 0.151728E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106865E+00 0.124261E-02 + dot products : 0.246607E+01 0.286753E-01 + geodesic : 0.245321E+01 0.285257E-01 + ffm_dgemm : 0.448286E+00 0.521262E-02 + fmf_dgemm : 0.190697E+01 0.221741E-01 + m_diagonalize : 0.442555E-01 0.514599E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303295E+00 0.352669E-02 + local pseudopotentials : 0.569820E-03 0.662582E-05 + non-local pseudopotentials : 0.317110E+01 0.368732E-01 + hartree potentials : 0.129170E-01 0.150198E-03 + ion-ion interaction : 0.118410E+01 0.137686E-01 + structure factors : 0.953507E-01 0.110873E-02 + phase factors : 0.641346E-04 0.745751E-06 + masking and packing : 0.380864E+00 0.442866E-02 + queue fft : 0.394281E+01 0.458467E-01 + queue fft (serial) : 0.216222E+01 0.251421E-01 + queue fft (message passing): 0.145129E+01 0.168755E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:54 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -232981,20 +147084,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.717 0.107 0.000 > - a2=< 0.000 10.973 0.000 > - a3=< -1.475 0.899 9.590 > - reciprocal: b1=< 0.935 0.000 0.144 > - b2=< -0.009 0.573 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.718 b= 10.973 c= 9.744 - alpha= 84.706 beta= 98.619 gamma= 89.087 - omega= 706.9 + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.679 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.003 beta= 97.964 gamma= 88.935 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64250699 + madelung= 1.64159935 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -233009,82 +147112,435 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:11:55 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085109005E+03 -0.40664E-09 0.41730E-12 + 10 -0.2085233451E+03 -0.54869E-07 0.13314E-04 + 20 -0.2085233452E+03 -0.85633E-09 0.28596E-08 + 30 -0.2085233452E+03 -0.54209E-09 0.25992E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:12:02 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085109005E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2448828171E+02 ( 0.51017E+00/electron) - hartree energy : 0.4622905065E+02 ( 0.96311E+00/electron) - exc-corr energy : -0.5248929797E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2021487309E+03 ( -0.96261E+01/ion) + total energy : -0.2085233452E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412665918E+02 ( 0.50264E+00/electron) + hartree energy : 0.4605098172E+02 ( 0.95940E+00/electron) + exc-corr energy : -0.5250600467E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019815691E+03 ( -0.96182E+01/ion) - kinetic (planewave) : 0.1473764419E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1442385856E+03 ( -0.30050E+01/electron) - V_nl (planewave) : -0.3239778521E+01 ( -0.67495E-01/electron) - V_Coul (planewave) : 0.9245810130E+02 ( 0.19262E+01/electron) - V_xc. (planewave) : -0.6786789731E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8338385607E+00 + kinetic (planewave) : 0.1474804332E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442836680E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3283518333E+01 ( -0.68407E-01/electron) + V_Coul (planewave) : 0.9210196343E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6788855111E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8364077278E+00 orbital energies: - 0.7153699E+00 ( 19.466eV) - 0.6134201E+00 ( 16.692eV) - 0.5850411E+00 ( 15.920eV) - 0.5700782E+00 ( 15.513eV) - 0.5618200E+00 ( 15.288eV) - 0.5534812E+00 ( 15.061eV) - 0.5513238E+00 ( 15.002eV) - 0.5410336E+00 ( 14.722eV) - 0.5359515E+00 ( 14.584eV) - 0.5197847E+00 ( 14.144eV) - 0.5124427E+00 ( 13.944eV) - 0.4895177E+00 ( 13.321eV) - 0.4813984E+00 ( 13.100eV) - 0.4728266E+00 ( 12.866eV) - 0.4608980E+00 ( 12.542eV) - 0.4337631E+00 ( 11.803eV) - 0.4291163E+00 ( 11.677eV) - 0.4233191E+00 ( 11.519eV) - 0.4068570E+00 ( 11.071eV) - 0.3892848E+00 ( 10.593eV) - 0.3626122E+00 ( 9.867eV) - 0.3569304E+00 ( 9.713eV) - 0.3369372E+00 ( 9.169eV) - 0.3314439E+00 ( 9.019eV) - 0.3226500E+00 ( 8.780eV) - 0.3208382E+00 ( 8.731eV) - 0.3152984E+00 ( 8.580eV) - 0.3010790E+00 ( 8.193eV) - 0.2793367E+00 ( 7.601eV) - 0.2422727E+00 ( 6.593eV) - 0.2067826E+00 ( 5.627eV) - 0.2045127E+00 ( 5.565eV) - 0.1867551E+00 ( 5.082eV) - 0.1817436E+00 ( 4.946eV) - 0.1713360E+00 ( 4.662eV) - 0.1567079E+00 ( 4.264eV) - -0.5061689E-01 ( -1.377eV) - -0.8564131E-01 ( -2.330eV) - -0.1098637E+00 ( -2.990eV) - -0.1289595E+00 ( -3.509eV) - -0.1301038E+00 ( -3.540eV) - -0.1447868E+00 ( -3.940eV) - -0.1701623E+00 ( -4.630eV) - -0.2278881E+00 ( -6.201eV) - -0.2460623E+00 ( -6.696eV) - -0.2847550E+00 ( -7.749eV) - -0.3033757E+00 ( -8.255eV) - -0.3976080E+00 ( -10.820eV) + 0.7051145E+00 ( 19.187eV) + 0.6116867E+00 ( 16.645eV) + 0.5778266E+00 ( 15.724eV) + 0.5628405E+00 ( 15.316eV) + 0.5563856E+00 ( 15.140eV) + 0.5470083E+00 ( 14.885eV) + 0.5415031E+00 ( 14.735eV) + 0.5406675E+00 ( 14.712eV) + 0.5279789E+00 ( 14.367eV) + 0.5144631E+00 ( 13.999eV) + 0.5050134E+00 ( 13.742eV) + 0.4964401E+00 ( 13.509eV) + 0.4709514E+00 ( 12.815eV) + 0.4644300E+00 ( 12.638eV) + 0.4630217E+00 ( 12.600eV) + 0.4299241E+00 ( 11.699eV) + 0.4253269E+00 ( 11.574eV) + 0.4180698E+00 ( 11.376eV) + 0.4019170E+00 ( 10.937eV) + 0.3876772E+00 ( 10.549eV) + 0.3603594E+00 ( 9.806eV) + 0.3534645E+00 ( 9.618eV) + 0.3413036E+00 ( 9.287eV) + 0.3262661E+00 ( 8.878eV) + 0.3205222E+00 ( 8.722eV) + 0.3199247E+00 ( 8.706eV) + 0.3155431E+00 ( 8.586eV) + 0.2988837E+00 ( 8.133eV) + 0.2729314E+00 ( 7.427eV) + 0.2336944E+00 ( 6.359eV) + 0.2119102E+00 ( 5.766eV) + 0.2031123E+00 ( 5.527eV) + 0.1851056E+00 ( 5.037eV) + 0.1820390E+00 ( 4.954eV) + 0.1655070E+00 ( 4.504eV) + 0.1522756E+00 ( 4.144eV) + -0.5902671E-01 ( -1.606eV) + -0.9409342E-01 ( -2.560eV) + -0.1142041E+00 ( -3.108eV) + -0.1276652E+00 ( -3.474eV) + -0.1369876E+00 ( -3.728eV) + -0.1421508E+00 ( -3.868eV) + -0.1753053E+00 ( -4.770eV) + -0.2283477E+00 ( -6.214eV) + -0.2522790E+00 ( -6.865eV) + -0.2840935E+00 ( -7.731eV) + -0.3143044E+00 ( -8.553eV) + -0.3993017E+00 ( -10.866eV) - Total PSPW energy : -0.2085109005E+03 + Total PSPW energy : -0.2085233452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223326E+00 + main loop : 0.792479E+01 + epilogue : 0.367329E-01 + total : 0.818484E+01 + cputime/step: 0.161730E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.620141E-01 0.126559E-02 + dot products : 0.149948E+01 0.306017E-01 + geodesic : 0.139645E+01 0.284990E-01 + ffm_dgemm : 0.250076E+00 0.510360E-02 + fmf_dgemm : 0.107093E+01 0.218557E-01 + m_diagonalize : 0.250721E-01 0.511675E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172805E+00 0.352663E-02 + local pseudopotentials : 0.566006E-03 0.115511E-04 + non-local pseudopotentials : 0.199194E+01 0.406518E-01 + hartree potentials : 0.772715E-02 0.157697E-03 + ion-ion interaction : 0.887331E+00 0.181088E-01 + structure factors : 0.661230E-01 0.134945E-02 + phase factors : 0.720024E-04 0.146944E-05 + masking and packing : 0.219579E+00 0.448120E-02 + queue fft : 0.226028E+01 0.461281E-01 + queue fft (serial) : 0.122611E+01 0.250227E-01 + queue fft (message passing): 0.841560E+00 0.171747E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:12:02 2011 <<< +warning: line search wanted E= -208.525734 found E= -208.515309 Giving up search, set alpha= 0.02 + + -------- + Step 102 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98557301 5.47777235 3.02412097 + 2 Si 14.0000 4.37049994 6.28838970 6.60122256 + 3 Si 14.0000 1.96981557 10.00403368 3.34580616 + 4 Si 14.0000 3.38625738 1.76212837 6.27953737 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26330835 9.12289376 8.75942584 + 7 Mg 12.0000 4.09276461 2.64326829 0.86591769 + 8 O 8.0000 0.10195139 8.30317646 1.66811704 + 9 O 8.0000 5.25412156 3.46298559 7.95722649 + 10 O 8.0000 3.44643916 7.25456433 3.49717281 + 11 O 8.0000 1.90963379 4.51159772 6.12817071 + 12 O 8.0000 0.60800329 5.79313056 9.55441885 + 13 O 8.0000 4.74806966 5.97303149 0.07092468 + 14 O 8.0000 1.27319745 2.10147249 2.34022352 + 15 O 8.0000 4.08287551 9.66468956 7.28512001 + 16 O 8.0000 4.60702921 11.30803455 3.58872241 + 17 O 8.0000 0.74904374 0.45812750 6.03662112 + 18 O 8.0000 0.14310830 7.68166338 5.66073957 + 19 O 8.0000 5.21296466 4.08449867 3.96460396 + 20 H 1.0000 5.61749815 9.19032862 4.87353586 + 21 H 1.0000 -0.26142520 2.57583343 4.75180766 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.718 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.675 9.625 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 86.026 beta= 97.961 gamma= 88.937 + omega= 709.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:12:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.718 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.675 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.026 beta= 97.961 gamma= 88.937 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64156317 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:12:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085229728E+03 -0.69790E-06 0.15884E-03 + 20 -0.2085229740E+03 -0.91425E-08 0.31125E-07 + 30 -0.2085229741E+03 -0.78907E-09 0.40039E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:12:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085229741E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412336543E+02 ( 0.50257E+00/electron) + hartree energy : 0.4607040898E+02 ( 0.95980E+00/electron) + exc-corr energy : -0.5250671220E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019587401E+03 ( -0.96171E+01/ion) + + kinetic (planewave) : 0.1474847276E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1443273040E+03 ( -0.30068E+01/electron) + V_nl (planewave) : -0.3285354336E+01 ( -0.68445E-01/electron) + V_Coul (planewave) : 0.9214081796E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6788952178E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364348239E+00 + + orbital energies: + 0.7049734E+00 ( 19.183eV) + 0.6118955E+00 ( 16.651eV) + 0.5778914E+00 ( 15.725eV) + 0.5629678E+00 ( 15.319eV) + 0.5564189E+00 ( 15.141eV) + 0.5471559E+00 ( 14.889eV) + 0.5414583E+00 ( 14.734eV) + 0.5404898E+00 ( 14.708eV) + 0.5278731E+00 ( 14.364eV) + 0.5144579E+00 ( 13.999eV) + 0.5048492E+00 ( 13.738eV) + 0.4964960E+00 ( 13.510eV) + 0.4709042E+00 ( 12.814eV) + 0.4644595E+00 ( 12.639eV) + 0.4627916E+00 ( 12.593eV) + 0.4297884E+00 ( 11.695eV) + 0.4255216E+00 ( 11.579eV) + 0.4178620E+00 ( 11.371eV) + 0.4019524E+00 ( 10.938eV) + 0.3874236E+00 ( 10.542eV) + 0.3602877E+00 ( 9.804eV) + 0.3534729E+00 ( 9.619eV) + 0.3414196E+00 ( 9.291eV) + 0.3261368E+00 ( 8.875eV) + 0.3205235E+00 ( 8.722eV) + 0.3199458E+00 ( 8.706eV) + 0.3155196E+00 ( 8.586eV) + 0.2988293E+00 ( 8.132eV) + 0.2729738E+00 ( 7.428eV) + 0.2335651E+00 ( 6.356eV) + 0.2121154E+00 ( 5.772eV) + 0.2030900E+00 ( 5.526eV) + 0.1852797E+00 ( 5.042eV) + 0.1820795E+00 ( 4.955eV) + 0.1653722E+00 ( 4.500eV) + 0.1520247E+00 ( 4.137eV) + -0.5912286E-01 ( -1.609eV) + -0.9429234E-01 ( -2.566eV) + -0.1141255E+00 ( -3.106eV) + -0.1276797E+00 ( -3.474eV) + -0.1370459E+00 ( -3.729eV) + -0.1420617E+00 ( -3.866eV) + -0.1753711E+00 ( -4.772eV) + -0.2283777E+00 ( -6.215eV) + -0.2522762E+00 ( -6.865eV) + -0.2841148E+00 ( -7.731eV) + -0.3147276E+00 ( -8.564eV) + -0.3993883E+00 ( -10.868eV) + + Total PSPW energy : -0.2085229741E+03 === Spin Contamination === @@ -233120,32 +147576,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00135 -0.00242 0.00281 ) - 2 Si ( 0.00135 0.00242 -0.00281 ) - 3 Si ( 0.00120 0.00357 0.00396 ) - 4 Si ( -0.00120 -0.00357 -0.00396 ) + 1 Si ( -0.00454 0.00112 0.00821 ) + 2 Si ( 0.00454 -0.00112 -0.00821 ) + 3 Si ( 0.00330 -0.00582 -0.00081 ) + 4 Si ( -0.00330 0.00582 0.00081 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00109 0.00066 0.00104 ) - 7 Mg ( 0.00109 -0.00066 -0.00104 ) - 8 O ( -0.01398 0.01298 -0.02040 ) - 9 O ( 0.01398 -0.01298 0.02040 ) - 10 O ( -0.00760 -0.00852 0.00136 ) - 11 O ( 0.00760 0.00852 -0.00136 ) - 12 O ( -0.00090 0.00634 -0.00254 ) - 13 O ( 0.00090 -0.00634 0.00254 ) - 14 O ( 0.00193 0.00836 -0.00344 ) - 15 O ( -0.00193 -0.00836 0.00344 ) - 16 O ( 0.00192 0.00695 -0.00013 ) - 17 O ( -0.00192 -0.00695 0.00013 ) - 18 O ( -0.00172 0.00467 -0.00249 ) - 19 O ( 0.00172 -0.00467 0.00249 ) - 20 H ( -0.00044 0.00395 -0.00086 ) - 21 H ( 0.00044 -0.00395 0.00086 ) + 6 Mg ( -0.00430 -0.00231 -0.00122 ) + 7 Mg ( 0.00430 0.00231 0.00122 ) + 8 O ( -0.00184 0.00584 -0.00890 ) + 9 O ( 0.00184 -0.00584 0.00890 ) + 10 O ( 0.00600 0.00434 -0.01267 ) + 11 O ( -0.00600 -0.00434 0.01267 ) + 12 O ( -0.00256 -0.00390 -0.00411 ) + 13 O ( 0.00256 0.00390 0.00411 ) + 14 O ( -0.00350 0.00025 -0.00113 ) + 15 O ( 0.00350 -0.00025 0.00113 ) + 16 O ( -0.00144 -0.00979 -0.00499 ) + 17 O ( 0.00144 0.00979 0.00499 ) + 18 O ( -0.00865 -0.00574 -0.00765 ) + 19 O ( 0.00865 0.00574 0.00765 ) + 20 H ( -0.00178 0.00177 0.00137 ) + 21 H ( 0.00178 -0.00177 -0.00137 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.488441E-01 - |F|/nion = 0.232591E-02 - max|Fatom|= 0.279275E-01 ( 1.436eV/Angstrom) + |F| = 0.410269E-01 + |F|/nion = 0.195366E-02 + max|Fatom|= 0.146743E-01 ( 0.755eV/Angstrom) pseudopotential is not correctly formatted: @@ -233172,23 +147628,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.01216 0.00708 0.00966 ) - ( 0.01202 -0.00581 -0.00473 ) - ( 0.01520 -0.00480 0.00638 ) + S = ( -0.00587 -0.00624 0.01051 ) + ( -0.01315 0.00584 -0.01930 ) + ( 0.01506 -0.01712 0.00001 ) =================================================== - |S| = 0.28051E-01 - pressure = 0.425E-02 au - = 0.125E+01 Mbar - = 0.125E+03 GPa - = 0.123E+07 atm + |S| = 0.35821E-01 + pressure = -.446E-05 au + = -.131E-02 Mbar + = -.131E+00 GPa + = -.129E+04 atm - dE/da = 0.01235 - dE/db = -0.00581 - dE/dc = 0.00438 - dE/dalpha = 0.05332 - dE/dbeta = -0.10257 - dE/dgamma = -0.06962 + dE/da = -0.00611 + dE/db = 0.00584 + dE/dc = -0.00279 + dE/dalpha = 0.18957 + dE/dbeta = -0.10146 + dE/dgamma = 0.09498 output psi filename:/scratch/talc2/talc2.movecs @@ -233197,46 +147653,1014 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221886E+00 - main loop : 0.554734E+01 - epilogue : 0.390601E-01 - total : 0.580828E+01 - cputime/step: 0.138683E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.304441E+01 + main loop : 0.146904E+02 + epilogue : 0.375309E-01 + total : 0.177724E+02 + cputime/step: 0.233181E+00 ( 63 evalulations, 27 linesearches) Time spent doing total step - FFTs : 0.331252E-01 0.828129E-02 - dot products : 0.330644E+00 0.826610E-01 - geodesic : 0.427179E-01 0.106795E-01 - ffm_dgemm : 0.131092E-01 0.327730E-02 - fmf_dgemm : 0.389178E-01 0.972944E-02 - m_diagonalize : 0.234413E-02 0.586033E-03 + FFTs : 0.104802E+00 0.166353E-02 + dot products : 0.223149E+01 0.354205E-01 + geodesic : 0.189014E+01 0.300022E-01 + ffm_dgemm : 0.323611E+00 0.513668E-02 + fmf_dgemm : 0.139792E+01 0.221892E-01 + m_diagonalize : 0.326395E-01 0.518087E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141809E-01 0.354522E-02 - local pseudopotentials : 0.498414E-02 0.124604E-02 - non-local pseudopotentials : 0.544849E+00 0.136212E+00 - hartree potentials : 0.617027E-03 0.154257E-03 - ion-ion interaction : 0.124191E+01 0.310477E+00 - structure factors : 0.316942E-01 0.792354E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.448897E-01 0.112224E-01 - queue fft : 0.182950E+00 0.457376E-01 - queue fft (serial) : 0.100392E+00 0.250979E-01 - queue fft (message passing): 0.676873E-01 0.169218E-01 + exchange correlation : 0.222281E+00 0.352827E-02 + local pseudopotentials : 0.454593E-02 0.721576E-04 + non-local pseudopotentials : 0.290805E+01 0.461595E-01 + hartree potentials : 0.100667E-01 0.159790E-03 + ion-ion interaction : 0.184213E+01 0.292401E-01 + structure factors : 0.903993E-01 0.143491E-02 + phase factors : 0.669956E-04 0.106342E-05 + masking and packing : 0.296145E+00 0.470072E-02 + queue fft : 0.293686E+01 0.466168E-01 + queue fft (serial) : 0.157962E+01 0.250734E-01 + queue fft (message passing): 0.110409E+01 0.175252E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:37:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:12:20 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 183 -208.51090048 -1.1D-05 0.16332 0.05567 0.00004 0.00029 10006.7 +@ 102 -208.52297405 1.3D-03 0.18957 0.05498 0.00014 0.00040 7444.9 ok ok + Taking step in negative mode 1 eval=-1.4D+01 grad= 1.9D-01 step=-1.4D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:12:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969651221497 47.99999999999999 3.0348778502542473E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.129 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.376 0.744 9.618 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.046 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.963 c= 9.745 + alpha= 85.621 beta= 98.031 gamma= 88.898 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64229556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:12:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084982654E+03 -0.21290E-03 0.44442E-01 + 20 -0.2084986574E+03 -0.29696E-05 0.94021E-05 + 30 -0.2084986646E+03 -0.13244E-06 0.17926E-06 + 40 -0.2084986649E+03 -0.62235E-08 0.11114E-07 + 50 -0.2084986649E+03 -0.79150E-09 0.19023E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:12:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084986649E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2422728080E+02 ( 0.50474E+00/electron) + hartree energy : 0.4595155822E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5248708484E+02 ( -0.10935E+01/electron) + ion-ion energy : -0.2021509566E+03 ( -0.96262E+01/ion) + + kinetic (planewave) : 0.1473445083E+03 ( 0.30697E+01/electron) + V_local (planewave) : -0.1439391125E+03 ( -0.29987E+01/electron) + V_nl (planewave) : -0.3217577517E+01 ( -0.67033E-01/electron) + V_Coul (planewave) : 0.9190311645E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6786365397E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8355739140E+00 + + orbital energies: + 0.7038467E+00 ( 19.153eV) + 0.6086871E+00 ( 16.563eV) + 0.5792194E+00 ( 15.761eV) + 0.5630616E+00 ( 15.322eV) + 0.5588038E+00 ( 15.206eV) + 0.5464612E+00 ( 14.870eV) + 0.5444539E+00 ( 14.815eV) + 0.5429926E+00 ( 14.776eV) + 0.5311809E+00 ( 14.454eV) + 0.5157194E+00 ( 14.034eV) + 0.5069182E+00 ( 13.794eV) + 0.4942393E+00 ( 13.449eV) + 0.4729547E+00 ( 12.870eV) + 0.4675486E+00 ( 12.723eV) + 0.4637495E+00 ( 12.619eV) + 0.4332223E+00 ( 11.789eV) + 0.4240085E+00 ( 11.538eV) + 0.4209196E+00 ( 11.454eV) + 0.4029100E+00 ( 10.964eV) + 0.3917847E+00 ( 10.661eV) + 0.3615943E+00 ( 9.840eV) + 0.3540981E+00 ( 9.636eV) + 0.3386367E+00 ( 9.215eV) + 0.3278459E+00 ( 8.921eV) + 0.3214647E+00 ( 8.748eV) + 0.3194607E+00 ( 8.693eV) + 0.3169407E+00 ( 8.624eV) + 0.3000332E+00 ( 8.164eV) + 0.2730369E+00 ( 7.430eV) + 0.2358373E+00 ( 6.418eV) + 0.2093714E+00 ( 5.697eV) + 0.2041825E+00 ( 5.556eV) + 0.1829805E+00 ( 4.979eV) + 0.1824251E+00 ( 4.964eV) + 0.1684109E+00 ( 4.583eV) + 0.1563445E+00 ( 4.254eV) + -0.5479293E-01 ( -1.491eV) + -0.9167446E-01 ( -2.495eV) + -0.1150245E+00 ( -3.130eV) + -0.1291068E+00 ( -3.513eV) + -0.1359028E+00 ( -3.698eV) + -0.1436737E+00 ( -3.910eV) + -0.1736854E+00 ( -4.726eV) + -0.2274926E+00 ( -6.190eV) + -0.2519306E+00 ( -6.855eV) + -0.2836223E+00 ( -7.718eV) + -0.3069242E+00 ( -8.352eV) + -0.3978745E+00 ( -10.827eV) + + Total PSPW energy : -0.2084986649E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307448E+01 + main loop : 0.173903E+02 + epilogue : 0.368171E-01 + total : 0.205016E+02 + cputime/step: 0.159544E+00 ( 109 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.136022E+00 0.124791E-02 + dot products : 0.350125E+01 0.321216E-01 + geodesic : 0.325687E+01 0.298795E-01 + ffm_dgemm : 0.561647E+00 0.515273E-02 + fmf_dgemm : 0.242835E+01 0.222784E-01 + m_diagonalize : 0.553398E-01 0.507705E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.386167E+00 0.354281E-02 + local pseudopotentials : 0.559807E-03 0.513584E-05 + non-local pseudopotentials : 0.449947E+01 0.412795E-01 + hartree potentials : 0.178943E-01 0.164168E-03 + ion-ion interaction : 0.148613E+01 0.136342E-01 + structure factors : 0.126528E+00 0.116081E-02 + phase factors : 0.600815E-04 0.551206E-06 + masking and packing : 0.480159E+00 0.440513E-02 + queue fft : 0.513176E+01 0.470804E-01 + queue fft (serial) : 0.275851E+01 0.253074E-01 + queue fft (message passing): 0.192715E+01 0.176803E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:12:41 2011 <<< + Line search: + step= 0.50 grad=-1.3D-02 hess= 1.2D-01 energy= -208.498665 mode=bracket + new step= 0.05 predicted energy= -208.523299 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:12:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.682 9.625 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.985 beta= 97.968 gamma= 88.933 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64163741 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:12:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085248965E+03 -0.18130E-03 0.35814E-01 + 20 -0.2085252285E+03 -0.24421E-05 0.79672E-05 + 30 -0.2085252343E+03 -0.10850E-06 0.14661E-06 + 40 -0.2085252346E+03 -0.49878E-08 0.88999E-08 + 50 -0.2085252346E+03 -0.95703E-09 0.13182E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085252346E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413370254E+02 ( 0.50279E+00/electron) + hartree energy : 0.4606059615E+02 ( 0.95960E+00/electron) + exc-corr energy : -0.5250542409E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019807569E+03 ( -0.96181E+01/ion) + + kinetic (planewave) : 0.1474824882E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442952545E+03 ( -0.30062E+01/electron) + V_nl (planewave) : -0.3286883467E+01 ( -0.68477E-01/electron) + V_Coul (planewave) : 0.9212119230E+02 ( 0.19192E+01/electron) + V_xc. (planewave) : -0.6788783994E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363622500E+00 + + orbital energies: + 0.7048447E+00 ( 19.180eV) + 0.6116083E+00 ( 16.643eV) + 0.5780387E+00 ( 15.729eV) + 0.5629549E+00 ( 15.319eV) + 0.5564939E+00 ( 15.143eV) + 0.5467832E+00 ( 14.879eV) + 0.5417249E+00 ( 14.741eV) + 0.5409719E+00 ( 14.721eV) + 0.5281818E+00 ( 14.373eV) + 0.5146375E+00 ( 14.004eV) + 0.5050863E+00 ( 13.744eV) + 0.4963150E+00 ( 13.506eV) + 0.4708424E+00 ( 12.812eV) + 0.4645582E+00 ( 12.641eV) + 0.4632401E+00 ( 12.606eV) + 0.4301425E+00 ( 11.705eV) + 0.4252854E+00 ( 11.573eV) + 0.4181416E+00 ( 11.378eV) + 0.4020453E+00 ( 10.940eV) + 0.3878354E+00 ( 10.554eV) + 0.3604118E+00 ( 9.807eV) + 0.3534439E+00 ( 9.618eV) + 0.3410299E+00 ( 9.280eV) + 0.3263091E+00 ( 8.879eV) + 0.3205350E+00 ( 8.722eV) + 0.3199408E+00 ( 8.706eV) + 0.3156998E+00 ( 8.591eV) + 0.2989647E+00 ( 8.135eV) + 0.2729277E+00 ( 7.427eV) + 0.2338106E+00 ( 6.362eV) + 0.2117912E+00 ( 5.763eV) + 0.2032193E+00 ( 5.530eV) + 0.1850088E+00 ( 5.034eV) + 0.1821265E+00 ( 4.956eV) + 0.1656689E+00 ( 4.508eV) + 0.1525184E+00 ( 4.150eV) + -0.5863514E-01 ( -1.596eV) + -0.9396186E-01 ( -2.557eV) + -0.1141964E+00 ( -3.107eV) + -0.1277872E+00 ( -3.477eV) + -0.1368876E+00 ( -3.725eV) + -0.1421424E+00 ( -3.868eV) + -0.1751658E+00 ( -4.767eV) + -0.2282680E+00 ( -6.212eV) + -0.2522062E+00 ( -6.863eV) + -0.2840132E+00 ( -7.728eV) + -0.3138485E+00 ( -8.540eV) + -0.3991750E+00 ( -10.862eV) + + Total PSPW energy : -0.2085252346E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306194E+01 + main loop : 0.162316E+02 + epilogue : 0.367169E-01 + total : 0.193303E+02 + cputime/step: 0.156073E+00 ( 104 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.128570E+00 0.123625E-02 + dot products : 0.321449E+01 0.309085E-01 + geodesic : 0.304985E+01 0.293255E-01 + ffm_dgemm : 0.543766E+00 0.522852E-02 + fmf_dgemm : 0.227691E+01 0.218933E-01 + m_diagonalize : 0.541782E-01 0.520945E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.367618E+00 0.353479E-02 + local pseudopotentials : 0.612020E-03 0.588481E-05 + non-local pseudopotentials : 0.403204E+01 0.387697E-01 + hartree potentials : 0.164125E-01 0.157812E-03 + ion-ion interaction : 0.148240E+01 0.142538E-01 + structure factors : 0.122080E+00 0.117384E-02 + phase factors : 0.820160E-04 0.788615E-06 + masking and packing : 0.459035E+00 0.441380E-02 + queue fft : 0.479862E+01 0.461406E-01 + queue fft (serial) : 0.261650E+01 0.251586E-01 + queue fft (message passing): 0.177131E+01 0.170319E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:00 2011 <<< + + -------- + Step 103 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98382044 5.48110957 3.02691360 + 2 Si 14.0000 4.37120109 6.29228380 6.59773416 + 3 Si 14.0000 1.97111666 10.00327934 3.34459927 + 4 Si 14.0000 3.38390487 1.77011403 6.28004849 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26051507 9.12748058 8.75761710 + 7 Mg 12.0000 4.09450646 2.64591280 0.86703066 + 8 O 8.0000 0.10196020 8.30324262 1.66590431 + 9 O 8.0000 5.25306133 3.47015076 7.95874345 + 10 O 8.0000 3.44995311 7.25699546 3.49181630 + 11 O 8.0000 1.90506842 4.51639792 6.13283147 + 12 O 8.0000 0.60419723 5.80007359 9.55307560 + 13 O 8.0000 4.75082429 5.97331978 0.07157216 + 14 O 8.0000 1.27259241 2.10465270 2.33968126 + 15 O 8.0000 4.08242912 9.66874067 7.28496650 + 16 O 8.0000 4.60588608 11.30958183 3.58794281 + 17 O 8.0000 0.74913545 0.46381155 6.03670495 + 18 O 8.0000 0.14201894 7.68524865 5.65666520 + 19 O 8.0000 5.21300259 4.08814472 3.96798256 + 20 H 1.0000 5.61467856 9.20155387 4.87229839 + 21 H 1.0000 -0.25965703 2.57183951 4.75234937 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.682 9.625 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.985 beta= 97.968 gamma= 88.933 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.682 9.625 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.985 beta= 97.968 gamma= 88.933 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64163741 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085252346E+03 -0.41730E-09 0.36296E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085252346E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413370206E+02 ( 0.50279E+00/electron) + hartree energy : 0.4606059562E+02 ( 0.95960E+00/electron) + exc-corr energy : -0.5250542397E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019807569E+03 ( -0.96181E+01/ion) + + kinetic (planewave) : 0.1474824866E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442952534E+03 ( -0.30062E+01/electron) + V_nl (planewave) : -0.3286882557E+01 ( -0.68477E-01/electron) + V_Coul (planewave) : 0.9212119124E+02 ( 0.19192E+01/electron) + V_xc. (planewave) : -0.6788783977E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363622514E+00 + + orbital energies: + 0.7048447E+00 ( 19.180eV) + 0.6116082E+00 ( 16.643eV) + 0.5780387E+00 ( 15.729eV) + 0.5629549E+00 ( 15.319eV) + 0.5564939E+00 ( 15.143eV) + 0.5467831E+00 ( 14.879eV) + 0.5417249E+00 ( 14.741eV) + 0.5409719E+00 ( 14.721eV) + 0.5281819E+00 ( 14.373eV) + 0.5146375E+00 ( 14.004eV) + 0.5050863E+00 ( 13.744eV) + 0.4963150E+00 ( 13.506eV) + 0.4708424E+00 ( 12.812eV) + 0.4645582E+00 ( 12.641eV) + 0.4632401E+00 ( 12.606eV) + 0.4301425E+00 ( 11.705eV) + 0.4252853E+00 ( 11.573eV) + 0.4181416E+00 ( 11.378eV) + 0.4020453E+00 ( 10.940eV) + 0.3878354E+00 ( 10.554eV) + 0.3604118E+00 ( 9.807eV) + 0.3534439E+00 ( 9.618eV) + 0.3410299E+00 ( 9.280eV) + 0.3263091E+00 ( 8.879eV) + 0.3205350E+00 ( 8.722eV) + 0.3199408E+00 ( 8.706eV) + 0.3156998E+00 ( 8.591eV) + 0.2989647E+00 ( 8.135eV) + 0.2729277E+00 ( 7.427eV) + 0.2338106E+00 ( 6.362eV) + 0.2117912E+00 ( 5.763eV) + 0.2032193E+00 ( 5.530eV) + 0.1850088E+00 ( 5.034eV) + 0.1821264E+00 ( 4.956eV) + 0.1656689E+00 ( 4.508eV) + 0.1525184E+00 ( 4.150eV) + -0.5863509E-01 ( -1.596eV) + -0.9396186E-01 ( -2.557eV) + -0.1141964E+00 ( -3.107eV) + -0.1277872E+00 ( -3.477eV) + -0.1368876E+00 ( -3.725eV) + -0.1421424E+00 ( -3.868eV) + -0.1751658E+00 ( -4.767eV) + -0.2282681E+00 ( -6.212eV) + -0.2522062E+00 ( -6.863eV) + -0.2840132E+00 ( -7.728eV) + -0.3138484E+00 ( -8.540eV) + -0.3991750E+00 ( -10.862eV) + + Total PSPW energy : -0.2085252346E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00384 0.00093 0.00719 ) + 2 Si ( 0.00384 -0.00093 -0.00719 ) + 3 Si ( 0.00265 -0.00504 -0.00046 ) + 4 Si ( -0.00265 0.00504 0.00046 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00386 -0.00238 -0.00154 ) + 7 Mg ( 0.00386 0.00238 0.00154 ) + 8 O ( -0.00228 0.00590 -0.00838 ) + 9 O ( 0.00228 -0.00590 0.00838 ) + 10 O ( 0.00621 0.00349 -0.01115 ) + 11 O ( -0.00621 -0.00349 0.01115 ) + 12 O ( -0.00229 -0.00450 -0.00318 ) + 13 O ( 0.00229 0.00450 0.00318 ) + 14 O ( -0.00306 -0.00045 -0.00001 ) + 15 O ( 0.00306 0.00045 0.00001 ) + 16 O ( -0.00007 -0.00801 -0.00413 ) + 17 O ( 0.00007 0.00801 0.00413 ) + 18 O ( -0.00753 -0.00344 -0.00626 ) + 19 O ( 0.00753 0.00344 0.00626 ) + 20 H ( -0.00182 0.00167 0.00120 ) + 21 H ( 0.00182 -0.00167 -0.00120 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.360504E-01 + |F|/nion = 0.171668E-02 + max|Fatom|= 0.132330E-01 ( 0.680eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00588 -0.00682 0.00991 ) + ( -0.01401 0.00468 -0.01861 ) + ( 0.01425 -0.01651 0.00021 ) + =================================================== + |S| = 0.34922E-01 + pressure = -.331E-03 au + = -.973E-01 Mbar + = -.973E+01 GPa + = -.960E+05 atm + + + dE/da = -0.00614 + dE/db = 0.00468 + dE/dc = -0.00249 + dE/dalpha = 0.18288 + dE/dbeta = -0.09599 + dE/dgamma = 0.10043 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223183E+00 + main loop : 0.558817E+01 + epilogue : 0.363960E-01 + total : 0.584775E+01 + cputime/step: 0.139704E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336957E-01 0.842392E-02 + dot products : 0.373903E+00 0.934757E-01 + geodesic : 0.452278E-01 0.113069E-01 + ffm_dgemm : 0.133090E-01 0.332725E-02 + fmf_dgemm : 0.411837E-01 0.102959E-01 + m_diagonalize : 0.241494E-02 0.603735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141022E-01 0.352556E-02 + local pseudopotentials : 0.426936E-02 0.106734E-02 + non-local pseudopotentials : 0.597646E+00 0.149412E+00 + hartree potentials : 0.650883E-03 0.162721E-03 + ion-ion interaction : 0.124344E+01 0.310861E+00 + structure factors : 0.313458E-01 0.783646E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.440753E-01 0.110188E-01 + queue fft : 0.184826E+00 0.462066E-01 + queue fft (serial) : 0.100183E+00 0.250458E-01 + queue fft (message passing): 0.685530E-01 0.171382E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:06 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 103 -208.52523464 -2.3D-03 0.18288 0.04964 0.00026 0.00073 7490.6 + ok ok + + Taking step in negative mode 1 eval=-1.7D+01 grad= 1.8D-01 step=-1.0D-02 Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * @@ -233253,286 +148677,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.483 0.903 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.980 c= 9.744 - alpha= 84.682 beta= 98.671 gamma= 89.120 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64160571 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113377E+03 -0.38596E-05 0.60906E-03 - 20 -0.2085113450E+03 -0.88247E-07 0.26067E-06 - 30 -0.2085113453E+03 -0.62073E-08 0.81251E-08 - 40 -0.2085113453E+03 -0.77149E-09 0.32639E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113453E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452748572E+02 ( 0.51099E+00/electron) - hartree energy : 0.4625840615E+02 ( 0.96372E+00/electron) - exc-corr energy : -0.5249740759E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021615776E+03 ( -0.96267E+01/ion) - - kinetic (planewave) : 0.1474145436E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1442812917E+03 ( -0.30059E+01/electron) - V_nl (planewave) : -0.3244018163E+01 ( -0.67584E-01/electron) - V_Coul (planewave) : 0.9251681230E+02 ( 0.19274E+01/electron) - V_xc. (planewave) : -0.6787856033E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336155638E+00 - - orbital energies: - 0.7167749E+00 ( 19.505eV) - 0.6137867E+00 ( 16.702eV) - 0.5854781E+00 ( 15.932eV) - 0.5708415E+00 ( 15.534eV) - 0.5623809E+00 ( 15.303eV) - 0.5543422E+00 ( 15.085eV) - 0.5519343E+00 ( 15.019eV) - 0.5407769E+00 ( 14.715eV) - 0.5367791E+00 ( 14.607eV) - 0.5205306E+00 ( 14.164eV) - 0.5130737E+00 ( 13.962eV) - 0.4897160E+00 ( 13.326eV) - 0.4810507E+00 ( 13.090eV) - 0.4734324E+00 ( 12.883eV) - 0.4611535E+00 ( 12.549eV) - 0.4338106E+00 ( 11.805eV) - 0.4294462E+00 ( 11.686eV) - 0.4235814E+00 ( 11.526eV) - 0.4078310E+00 ( 11.098eV) - 0.3895340E+00 ( 10.600eV) - 0.3633292E+00 ( 9.887eV) - 0.3575242E+00 ( 9.729eV) - 0.3373984E+00 ( 9.181eV) - 0.3319654E+00 ( 9.033eV) - 0.3232644E+00 ( 8.797eV) - 0.3211619E+00 ( 8.739eV) - 0.3153521E+00 ( 8.581eV) - 0.3014665E+00 ( 8.203eV) - 0.2799692E+00 ( 7.618eV) - 0.2425384E+00 ( 6.600eV) - 0.2068357E+00 ( 5.628eV) - 0.2042260E+00 ( 5.557eV) - 0.1871415E+00 ( 5.092eV) - 0.1819453E+00 ( 4.951eV) - 0.1714234E+00 ( 4.665eV) - 0.1571570E+00 ( 4.276eV) - -0.4935241E-01 ( -1.343eV) - -0.8474460E-01 ( -2.306eV) - -0.1097293E+00 ( -2.986eV) - -0.1287432E+00 ( -3.503eV) - -0.1290484E+00 ( -3.512eV) - -0.1444071E+00 ( -3.930eV) - -0.1699229E+00 ( -4.624eV) - -0.2277779E+00 ( -6.198eV) - -0.2459446E+00 ( -6.693eV) - -0.2852121E+00 ( -7.761eV) - -0.3026434E+00 ( -8.235eV) - -0.3976845E+00 ( -10.822eV) - - Total PSPW energy : -0.2085113453E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309134E+01 - main loop : 0.128569E+02 - epilogue : 0.382578E-01 - total : 0.159865E+02 - cputime/step: 0.149499E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.107695E+00 0.125227E-02 - dot products : 0.239287E+01 0.278241E-01 - geodesic : 0.254528E+01 0.295963E-01 - ffm_dgemm : 0.455364E+00 0.529493E-02 - fmf_dgemm : 0.181656E+01 0.211227E-01 - m_diagonalize : 0.440011E-01 0.511641E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304640E+00 0.354233E-02 - local pseudopotentials : 0.600100E-03 0.697790E-05 - non-local pseudopotentials : 0.287999E+01 0.334882E-01 - hartree potentials : 0.117254E-01 0.136342E-03 - ion-ion interaction : 0.118331E+01 0.137594E-01 - structure factors : 0.906672E-01 0.105427E-02 - phase factors : 0.500679E-04 0.582185E-06 - masking and packing : 0.450089E+00 0.523359E-02 - queue fft : 0.410940E+01 0.477837E-01 - queue fft (serial) : 0.221536E+01 0.257600E-01 - queue fft (message passing): 0.158596E+01 0.184414E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:37:50 2011 <<< - Line search: - step= 0.90 grad=-5.9D-04 hess= 1.0D-04 energy= -208.511345 mode=downhill - new step= 2.84 predicted energy= -208.511735 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:13:06 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -233562,7 +148707,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986097045316 48.00000000000001 1.3902954683686630E-004 + 47.99969782947484 48.00000000000000 3.0217052515979503E-004 number of processors used: 1 processor grid : 1 x 1 @@ -233619,20 +148764,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.691 0.094 0.000 > - a2=< 0.000 10.994 0.000 > - a3=< -1.501 0.912 9.584 > - reciprocal: b1=< 0.939 0.000 0.147 > - b2=< -0.008 0.572 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.692 b= 10.994 c= 9.744 - alpha= 84.631 beta= 98.785 gamma= 89.192 - omega= 705.0 + lattice: a1=< 6.725 0.134 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.386 0.776 9.614 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.011 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.963 c= 9.745 + alpha= 85.430 beta= 98.083 gamma= 88.858 + omega= 708.8 - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63964355 + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64274530 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -233647,86 +148792,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:13:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084974111E+03 -0.20271E-04 0.28809E-02 - 20 -0.2084974502E+03 -0.51886E-06 0.14144E-05 - 30 -0.2084974519E+03 -0.44677E-07 0.51161E-07 - 40 -0.2084974520E+03 -0.26259E-08 0.23392E-08 - 50 -0.2084974521E+03 -0.91958E-09 0.71282E-10 + 10 -0.2085020525E+03 -0.21100E-03 0.40551E-01 + 20 -0.2085024432E+03 -0.29621E-05 0.92937E-05 + 30 -0.2085024503E+03 -0.12502E-06 0.17318E-06 + 40 -0.2085024506E+03 -0.61159E-08 0.10835E-07 + 50 -0.2085024507E+03 -0.75362E-09 0.19035E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:08 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:13:26 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084974521E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2461527142E+02 ( 0.51282E+00/electron) - hartree energy : 0.4631138250E+02 ( 0.96482E+00/electron) - exc-corr energy : -0.5251242999E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.2021871613E+03 ( -0.96280E+01/ion) + total energy : -0.2085024507E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2422809649E+02 ( 0.50475E+00/electron) + hartree energy : 0.4591765916E+02 ( 0.95662E+00/electron) + exc-corr energy : -0.5248487484E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.2021885495E+03 ( -0.96280E+01/ion) - kinetic (planewave) : 0.1474628957E+03 ( 0.30721E+01/electron) - V_local (planewave) : -0.1443383203E+03 ( -0.30070E+01/electron) - V_nl (planewave) : -0.3233818643E+01 ( -0.67371E-01/electron) - V_Coul (planewave) : 0.9262276501E+02 ( 0.19296E+01/electron) - V_xc. (planewave) : -0.6789825029E+02 ( -0.14145E+01/electron) - Virial Coefficient : -0.8330748131E+00 + kinetic (planewave) : 0.1473409812E+03 ( 0.30696E+01/electron) + V_local (planewave) : -0.1438620930E+03 ( -0.29971E+01/electron) + V_nl (planewave) : -0.3225573780E+01 ( -0.67199E-01/electron) + V_Coul (planewave) : 0.9183531833E+02 ( 0.19132E+01/electron) + V_xc. (planewave) : -0.6786053634E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8355644418E+00 orbital energies: - 0.7198462E+00 ( 19.588eV) - 0.6149879E+00 ( 16.735eV) - 0.5865175E+00 ( 15.960eV) - 0.5729760E+00 ( 15.592eV) - 0.5640103E+00 ( 15.348eV) - 0.5564027E+00 ( 15.141eV) - 0.5534137E+00 ( 15.059eV) - 0.5401552E+00 ( 14.698eV) - 0.5388117E+00 ( 14.662eV) - 0.5222728E+00 ( 14.212eV) - 0.5144616E+00 ( 13.999eV) - 0.4900837E+00 ( 13.336eV) - 0.4802776E+00 ( 13.069eV) - 0.4747595E+00 ( 12.919eV) - 0.4614550E+00 ( 12.557eV) - 0.4340914E+00 ( 11.812eV) - 0.4304508E+00 ( 11.713eV) - 0.4242839E+00 ( 11.545eV) - 0.4100737E+00 ( 11.159eV) - 0.3900840E+00 ( 10.615eV) - 0.3650031E+00 ( 9.932eV) - 0.3589222E+00 ( 9.767eV) - 0.3385250E+00 ( 9.212eV) - 0.3329458E+00 ( 9.060eV) - 0.3244190E+00 ( 8.828eV) - 0.3218648E+00 ( 8.758eV) - 0.3155397E+00 ( 8.586eV) - 0.3022868E+00 ( 8.226eV) - 0.2815255E+00 ( 7.661eV) - 0.2431577E+00 ( 6.617eV) - 0.2068289E+00 ( 5.628eV) - 0.2036207E+00 ( 5.541eV) - 0.1879458E+00 ( 5.114eV) - 0.1824270E+00 ( 4.964eV) - 0.1716412E+00 ( 4.671eV) - 0.1579974E+00 ( 4.299eV) - -0.4670399E-01 ( -1.271eV) - -0.8286941E-01 ( -2.255eV) - -0.1096376E+00 ( -2.983eV) - -0.1268537E+00 ( -3.452eV) - -0.1283931E+00 ( -3.494eV) - -0.1436495E+00 ( -3.909eV) - -0.1695711E+00 ( -4.614eV) - -0.2276445E+00 ( -6.195eV) - -0.2457641E+00 ( -6.688eV) - -0.2862644E+00 ( -7.790eV) - -0.3011319E+00 ( -8.194eV) - -0.3979469E+00 ( -10.829eV) + 0.7037737E+00 ( 19.151eV) + 0.6087546E+00 ( 16.565eV) + 0.5790644E+00 ( 15.757eV) + 0.5628049E+00 ( 15.315eV) + 0.5588763E+00 ( 15.208eV) + 0.5464787E+00 ( 14.871eV) + 0.5446888E+00 ( 14.822eV) + 0.5436052E+00 ( 14.792eV) + 0.5312394E+00 ( 14.456eV) + 0.5156989E+00 ( 14.033eV) + 0.5070580E+00 ( 13.798eV) + 0.4938129E+00 ( 13.437eV) + 0.4732110E+00 ( 12.877eV) + 0.4675648E+00 ( 12.723eV) + 0.4635752E+00 ( 12.615eV) + 0.4332313E+00 ( 11.789eV) + 0.4237316E+00 ( 11.530eV) + 0.4212184E+00 ( 11.462eV) + 0.4027465E+00 ( 10.959eV) + 0.3918244E+00 ( 10.662eV) + 0.3616101E+00 ( 9.840eV) + 0.3537389E+00 ( 9.626eV) + 0.3384237E+00 ( 9.209eV) + 0.3280834E+00 ( 8.928eV) + 0.3210096E+00 ( 8.735eV) + 0.3192503E+00 ( 8.687eV) + 0.3169384E+00 ( 8.624eV) + 0.2999255E+00 ( 8.161eV) + 0.2730268E+00 ( 7.429eV) + 0.2357252E+00 ( 6.414eV) + 0.2091594E+00 ( 5.692eV) + 0.2042892E+00 ( 5.559eV) + 0.1827748E+00 ( 4.974eV) + 0.1823840E+00 ( 4.963eV) + 0.1684820E+00 ( 4.585eV) + 0.1567127E+00 ( 4.264eV) + -0.5526454E-01 ( -1.504eV) + -0.9144576E-01 ( -2.488eV) + -0.1149410E+00 ( -3.128eV) + -0.1292755E+00 ( -3.518eV) + -0.1355484E+00 ( -3.688eV) + -0.1440005E+00 ( -3.918eV) + -0.1733344E+00 ( -4.717eV) + -0.2271741E+00 ( -6.182eV) + -0.2519137E+00 ( -6.855eV) + -0.2834765E+00 ( -7.714eV) + -0.3063497E+00 ( -8.336eV) + -0.3977205E+00 ( -10.823eV) - Total PSPW energy : -0.2084974521E+03 + Total PSPW energy : -0.2085024507E+03 === Spin Contamination === @@ -233762,44 +148907,602 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308272E+01 - main loop : 0.150710E+02 - epilogue : 0.357020E-01 - total : 0.181894E+02 - cputime/step: 0.147754E+00 ( 102 evalulations, 44 linesearches) + prologue : 0.306022E+01 + main loop : 0.170590E+02 + epilogue : 0.364439E-01 + total : 0.201557E+02 + cputime/step: 0.159430E+00 ( 107 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.123986E+00 0.121555E-02 - dot products : 0.275982E+01 0.270571E-01 - geodesic : 0.277526E+01 0.272084E-01 - ffm_dgemm : 0.532292E+00 0.521855E-02 - fmf_dgemm : 0.214715E+01 0.210505E-01 - m_diagonalize : 0.521462E-01 0.511237E-03 + FFTs : 0.132689E+00 0.124009E-02 + dot products : 0.340213E+01 0.317956E-01 + geodesic : 0.324970E+01 0.303710E-01 + ffm_dgemm : 0.559356E+00 0.522763E-02 + fmf_dgemm : 0.242045E+01 0.226210E-01 + m_diagonalize : 0.557082E-01 0.520637E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.360741E+00 0.353667E-02 - local pseudopotentials : 0.627995E-03 0.615681E-05 - non-local pseudopotentials : 0.349845E+01 0.342985E-01 - hartree potentials : 0.137796E-01 0.135095E-03 - ion-ion interaction : 0.147757E+01 0.144859E-01 - structure factors : 0.113037E+00 0.110821E-02 - phase factors : 0.638962E-04 0.626433E-06 - masking and packing : 0.512160E+00 0.502117E-02 - queue fft : 0.479795E+01 0.470388E-01 - queue fft (serial) : 0.261043E+01 0.255924E-01 - queue fft (message passing): 0.181881E+01 0.178315E-01 + exchange correlation : 0.378366E+00 0.353613E-02 + local pseudopotentials : 0.570059E-03 0.532765E-05 + non-local pseudopotentials : 0.433533E+01 0.405171E-01 + hartree potentials : 0.173240E-01 0.161906E-03 + ion-ion interaction : 0.148377E+01 0.138670E-01 + structure factors : 0.125548E+00 0.117334E-02 + phase factors : 0.660419E-04 0.617214E-06 + masking and packing : 0.471431E+00 0.440590E-02 + queue fft : 0.501014E+01 0.468237E-01 + queue fft (serial) : 0.269315E+01 0.251696E-01 + queue fft (message passing): 0.188657E+01 0.176315E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:38:08 2011 <<< -warning: line search expected E= -208.511735 found E= -208.497452 Backtracking to alpha= 0.90 + >>> JOB COMPLETED AT Thu Apr 7 09:13:26 2011 <<< + Line search: + step= 0.90 grad=-6.7D-03 hess= 3.6D-02 energy= -208.502451 mode=bracket + new step= 0.09 predicted energy= -208.525552 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992140324862 47.99999999999999 7.8596751379222951E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.692 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.926 beta= 97.980 gamma= 88.925 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64175131 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214695E+03 -0.17573E-03 0.32523E-01 + 20 -0.2085217915E+03 -0.24103E-05 0.76667E-05 + 30 -0.2085217972E+03 -0.10303E-06 0.14178E-06 + 40 -0.2085217975E+03 -0.50555E-08 0.83016E-08 + 50 -0.2085217975E+03 -0.93236E-09 0.13664E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217975E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414325915E+02 ( 0.50298E+00/electron) + hartree energy : 0.4604241572E+02 ( 0.95922E+00/electron) + exc-corr energy : -0.5250276334E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020041863E+03 ( -0.96192E+01/ion) + + kinetic (planewave) : 0.1474624516E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442421005E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3277614819E+01 ( -0.68284E-01/electron) + V_Coul (planewave) : 0.9208483144E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788430865E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362752085E+00 + + orbital energies: + 0.7047567E+00 ( 19.178eV) + 0.6112938E+00 ( 16.634eV) + 0.5780023E+00 ( 15.728eV) + 0.5628736E+00 ( 15.317eV) + 0.5565102E+00 ( 15.144eV) + 0.5464863E+00 ( 14.871eV) + 0.5419476E+00 ( 14.747eV) + 0.5416804E+00 ( 14.740eV) + 0.5286282E+00 ( 14.385eV) + 0.5146849E+00 ( 14.005eV) + 0.5053315E+00 ( 13.751eV) + 0.4960920E+00 ( 13.499eV) + 0.4708817E+00 ( 12.813eV) + 0.4645859E+00 ( 12.642eV) + 0.4638448E+00 ( 12.622eV) + 0.4305091E+00 ( 11.715eV) + 0.4251585E+00 ( 11.569eV) + 0.4183918E+00 ( 11.385eV) + 0.4020810E+00 ( 10.941eV) + 0.3884659E+00 ( 10.571eV) + 0.3606133E+00 ( 9.813eV) + 0.3534428E+00 ( 9.618eV) + 0.3407416E+00 ( 9.272eV) + 0.3263623E+00 ( 8.881eV) + 0.3205770E+00 ( 8.723eV) + 0.3198634E+00 ( 8.704eV) + 0.3159443E+00 ( 8.597eV) + 0.2990751E+00 ( 8.138eV) + 0.2729099E+00 ( 7.426eV) + 0.2339960E+00 ( 6.367eV) + 0.2114882E+00 ( 5.755eV) + 0.2033261E+00 ( 5.533eV) + 0.1847679E+00 ( 5.028eV) + 0.1821144E+00 ( 4.956eV) + 0.1660174E+00 ( 4.518eV) + 0.1529312E+00 ( 4.162eV) + -0.5833108E-01 ( -1.587eV) + -0.9363650E-01 ( -2.548eV) + -0.1143321E+00 ( -3.111eV) + -0.1279212E+00 ( -3.481eV) + -0.1367801E+00 ( -3.722eV) + -0.1423062E+00 ( -3.872eV) + -0.1750143E+00 ( -4.762eV) + -0.2281794E+00 ( -6.209eV) + -0.2521851E+00 ( -6.862eV) + -0.2839592E+00 ( -7.727eV) + -0.3130818E+00 ( -8.519eV) + -0.3990207E+00 ( -10.858eV) + + Total PSPW energy : -0.2085217975E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307959E+01 + main loop : 0.177524E+02 + epilogue : 0.367930E-01 + total : 0.208688E+02 + cputime/step: 0.165911E+00 ( 107 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.133804E+00 0.125050E-02 + dot products : 0.384665E+01 0.359500E-01 + geodesic : 0.325488E+01 0.304194E-01 + ffm_dgemm : 0.560863E+00 0.524171E-02 + fmf_dgemm : 0.241853E+01 0.226031E-01 + m_diagonalize : 0.545070E-01 0.509411E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.379137E+00 0.354334E-02 + local pseudopotentials : 0.554085E-03 0.517836E-05 + non-local pseudopotentials : 0.485756E+01 0.453978E-01 + hartree potentials : 0.172169E-01 0.160906E-03 + ion-ion interaction : 0.148596E+01 0.138875E-01 + structure factors : 0.129205E+00 0.120752E-02 + phase factors : 0.779629E-04 0.728625E-06 + masking and packing : 0.489824E+00 0.457779E-02 + queue fft : 0.512312E+01 0.478796E-01 + queue fft (serial) : 0.270498E+01 0.252801E-01 + queue fft (message passing): 0.197748E+01 0.184812E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.685 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.970 beta= 97.971 gamma= 88.931 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64166583 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085253883E+03 -0.16374E-05 0.25794E-03 + 20 -0.2085253912E+03 -0.22163E-07 0.70174E-07 + 30 -0.2085253913E+03 -0.88708E-09 0.14544E-08 + 40 -0.2085253913E+03 -0.66244E-09 0.51916E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:14:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085253913E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413607803E+02 ( 0.50283E+00/electron) + hartree energy : 0.4605708802E+02 ( 0.95952E+00/electron) + exc-corr energy : -0.5250496755E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019866491E+03 ( -0.96184E+01/ion) + + kinetic (planewave) : 0.1474802143E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442848562E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3286220711E+01 ( -0.68463E-01/electron) + V_Coul (planewave) : 0.9211417604E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6788723539E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363436198E+00 + + orbital energies: + 0.7048141E+00 ( 19.179eV) + 0.6115391E+00 ( 16.641eV) + 0.5780696E+00 ( 15.730eV) + 0.5629373E+00 ( 15.318eV) + 0.5565035E+00 ( 15.143eV) + 0.5467118E+00 ( 14.877eV) + 0.5417959E+00 ( 14.743eV) + 0.5410789E+00 ( 14.724eV) + 0.5282596E+00 ( 14.375eV) + 0.5146735E+00 ( 14.005eV) + 0.5051383E+00 ( 13.746eV) + 0.4962632E+00 ( 13.504eV) + 0.4708603E+00 ( 12.813eV) + 0.4645734E+00 ( 12.642eV) + 0.4633419E+00 ( 12.608eV) + 0.4302230E+00 ( 11.707eV) + 0.4252246E+00 ( 11.571eV) + 0.4182072E+00 ( 11.380eV) + 0.4020583E+00 ( 10.941eV) + 0.3879369E+00 ( 10.556eV) + 0.3604420E+00 ( 9.808eV) + 0.3534329E+00 ( 9.617eV) + 0.3409692E+00 ( 9.278eV) + 0.3263516E+00 ( 8.881eV) + 0.3205343E+00 ( 8.722eV) + 0.3199341E+00 ( 8.706eV) + 0.3157423E+00 ( 8.592eV) + 0.2989974E+00 ( 8.136eV) + 0.2729171E+00 ( 7.427eV) + 0.2338597E+00 ( 6.364eV) + 0.2117193E+00 ( 5.761eV) + 0.2032479E+00 ( 5.531eV) + 0.1849509E+00 ( 5.033eV) + 0.1821363E+00 ( 4.956eV) + 0.1657383E+00 ( 4.510eV) + 0.1526421E+00 ( 4.154eV) + -0.5854140E-01 ( -1.593eV) + -0.9389061E-01 ( -2.555eV) + -0.1142133E+00 ( -3.108eV) + -0.1278195E+00 ( -3.478eV) + -0.1368458E+00 ( -3.724eV) + -0.1421797E+00 ( -3.869eV) + -0.1751120E+00 ( -4.765eV) + -0.2282381E+00 ( -6.211eV) + -0.2521949E+00 ( -6.863eV) + -0.2839903E+00 ( -7.728eV) + -0.3136364E+00 ( -8.535eV) + -0.3991250E+00 ( -10.861eV) + + Total PSPW energy : -0.2085253913E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306272E+01 + main loop : 0.114757E+02 + epilogue : 0.373292E-01 + total : 0.145757E+02 + cputime/step: 0.159384E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.901625E-01 0.125226E-02 + dot products : 0.225180E+01 0.312750E-01 + geodesic : 0.204445E+01 0.283951E-01 + ffm_dgemm : 0.365712E+00 0.507934E-02 + fmf_dgemm : 0.153814E+01 0.213631E-01 + m_diagonalize : 0.370901E-01 0.515140E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254814E+00 0.353909E-02 + local pseudopotentials : 0.572920E-03 0.795722E-05 + non-local pseudopotentials : 0.290292E+01 0.403183E-01 + hartree potentials : 0.113361E-01 0.157446E-03 + ion-ion interaction : 0.118625E+01 0.164756E-01 + structure factors : 0.920792E-01 0.127888E-02 + phase factors : 0.631809E-04 0.877513E-06 + masking and packing : 0.320314E+00 0.444880E-02 + queue fft : 0.332613E+01 0.461962E-01 + queue fft (serial) : 0.180737E+01 0.251023E-01 + queue fft (message passing): 0.123223E+01 0.171142E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:14:02 2011 <<< +warning: line search wanted E= -208.525552 found E= -208.521798 Backtracked to alpha= 0.02 -------- - Step 184 + Step 104 -------- @@ -233810,45 +149513,45 @@ warning: line search expected E= -208.511735 found E= -208.497452 Backtracki No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92869481 5.52301096 3.02530152 - 2 Si 14.0000 4.29728715 6.46303132 6.56259228 - 3 Si 14.0000 1.91570180 9.94030926 3.45144775 - 4 Si 14.0000 3.31028016 2.04573302 6.13644604 + 1 Si 14.0000 0.98333480 5.48217563 3.02755235 + 2 Si 14.0000 4.37127355 6.29384883 6.59683882 + 3 Si 14.0000 1.97129811 10.00345821 3.34433040 + 4 Si 14.0000 3.38331024 1.77256625 6.28006077 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17036164 9.33652760 8.75170433 - 7 Mg 12.0000 4.05562032 2.64951468 0.83618946 - 8 O 8.0000 0.10802272 8.33893660 1.62615487 - 9 O 8.0000 5.11795924 3.64710568 7.96173892 - 10 O 8.0000 3.51098195 7.26285087 3.34110874 - 11 O 8.0000 1.71500001 4.72319141 6.24678505 - 12 O 8.0000 0.44803742 6.01833957 9.51549061 - 13 O 8.0000 4.77794454 5.96770271 0.07240318 - 14 O 8.0000 1.24790218 2.23962044 2.39513752 - 15 O 8.0000 3.97807978 9.74642184 7.19275627 - 16 O 8.0000 4.51800538 11.35910577 3.49305941 - 17 O 8.0000 0.70797658 0.62693651 6.09483438 - 18 O 8.0000 0.10985412 7.83920705 5.56629115 - 19 O 8.0000 5.11612784 4.14683523 4.02160264 - 20 H 1.0000 5.48031322 9.39219313 4.82269664 - 21 H 1.0000 -0.25433126 2.59384915 4.76519715 + 6 Mg 12.0000 1.25966191 9.12932632 8.75702686 + 7 Mg 12.0000 4.09494644 2.64669813 0.86736430 + 8 O 8.0000 0.10190893 8.30345613 1.66527848 + 9 O 8.0000 5.25269943 3.47256832 7.95911269 + 10 O 8.0000 3.45077317 7.25794037 3.49050457 + 11 O 8.0000 1.90383518 4.51808409 6.13388660 + 12 O 8.0000 0.60303872 5.80251988 9.55269198 + 13 O 8.0000 4.75156963 5.97350458 0.07169919 + 14 O 8.0000 1.27245723 2.10559794 2.33961504 + 15 O 8.0000 4.08215112 9.67042652 7.28477613 + 16 O 8.0000 4.60563367 11.31038396 3.58770136 + 17 O 8.0000 0.74897468 0.46564050 6.03668981 + 18 O 8.0000 0.14172712 7.68661715 5.65561316 + 19 O 8.0000 5.21288123 4.08940731 3.96877801 + 20 H 1.0000 5.61379055 9.20464848 4.87194050 + 21 H 1.0000 -0.25918220 2.57137597 4.75245067 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.483 0.903 9.588 > - a= 6.710 b= 10.980 c= 9.744 - alpha= 84.682 beta= 98.671 gamma= 89.120 - omega= 706.3 + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.685 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.970 beta= 97.971 gamma= 88.931 + omega= 709.1 reciprocal lattice vectors in a.u. - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -233887,37 +149590,10 @@ warning: line search expected E= -208.511735 found E= -208.497452 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:14:02 2011 <<< ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994950384595 48.00000000000001 5.0496154045731600E-005 number of processors used: 1 processor grid : 1 x 1 @@ -233974,20 +149650,20 @@ warning: line search expected E= -208.511735 found E= -208.497452 Backtracki supercell: cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.483 0.903 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.980 c= 9.744 - alpha= 84.682 beta= 98.671 gamma= 89.120 - omega= 706.3 + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.685 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.970 beta= 97.971 gamma= 88.931 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64160571 + madelung= 1.64166583 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -234002,86 +149678,82 @@ warning: line search expected E= -208.511735 found E= -208.497452 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:14:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085113029E+03 -0.21002E-04 0.28827E-02 - 20 -0.2085113435E+03 -0.52070E-06 0.14640E-05 - 30 -0.2085113452E+03 -0.44123E-07 0.50492E-07 - 40 -0.2085113453E+03 -0.26004E-08 0.23392E-08 - 50 -0.2085113453E+03 -0.78909E-09 0.68582E-10 + 10 -0.2085253913E+03 -0.28288E-09 0.28361E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:14:03 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085113453E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452744441E+02 ( 0.51099E+00/electron) - hartree energy : 0.4625836449E+02 ( 0.96372E+00/electron) - exc-corr energy : -0.5249740673E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021615776E+03 ( -0.96267E+01/ion) + total energy : -0.2085253913E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413607776E+02 ( 0.50283E+00/electron) + hartree energy : 0.4605708776E+02 ( 0.95952E+00/electron) + exc-corr energy : -0.5250496756E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019866491E+03 ( -0.96184E+01/ion) - kinetic (planewave) : 0.1474145667E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1442812139E+03 ( -0.30059E+01/electron) - V_nl (planewave) : -0.3244078258E+01 ( -0.67585E-01/electron) - V_Coul (planewave) : 0.9251672898E+02 ( 0.19274E+01/electron) - V_xc. (planewave) : -0.6787855912E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336158702E+00 + kinetic (planewave) : 0.1474802150E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442848560E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3286221321E+01 ( -0.68463E-01/electron) + V_Coul (planewave) : 0.9211417552E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6788723541E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363436224E+00 orbital energies: - 0.7167777E+00 ( 19.505eV) - 0.6137863E+00 ( 16.702eV) - 0.5854784E+00 ( 15.932eV) - 0.5708410E+00 ( 15.533eV) - 0.5623806E+00 ( 15.303eV) - 0.5543418E+00 ( 15.085eV) - 0.5519336E+00 ( 15.019eV) - 0.5407760E+00 ( 14.715eV) - 0.5367786E+00 ( 14.607eV) - 0.5205306E+00 ( 14.164eV) - 0.5130731E+00 ( 13.962eV) - 0.4897157E+00 ( 13.326eV) - 0.4810502E+00 ( 13.090eV) - 0.4734322E+00 ( 12.883eV) - 0.4611529E+00 ( 12.549eV) - 0.4338100E+00 ( 11.805eV) - 0.4294460E+00 ( 11.686eV) - 0.4235812E+00 ( 11.526eV) - 0.4078304E+00 ( 11.098eV) - 0.3895331E+00 ( 10.600eV) - 0.3633288E+00 ( 9.887eV) - 0.3575238E+00 ( 9.729eV) - 0.3373984E+00 ( 9.181eV) - 0.3319648E+00 ( 9.033eV) - 0.3232638E+00 ( 8.797eV) - 0.3211617E+00 ( 8.739eV) - 0.3153516E+00 ( 8.581eV) - 0.3014660E+00 ( 8.203eV) - 0.2799691E+00 ( 7.618eV) - 0.2425376E+00 ( 6.600eV) - 0.2068354E+00 ( 5.628eV) - 0.2042250E+00 ( 5.557eV) - 0.1871409E+00 ( 5.092eV) - 0.1819445E+00 ( 4.951eV) - 0.1714227E+00 ( 4.665eV) - 0.1571565E+00 ( 4.276eV) - -0.4935303E-01 ( -1.343eV) - -0.8474573E-01 ( -2.306eV) - -0.1097293E+00 ( -2.986eV) - -0.1287435E+00 ( -3.503eV) - -0.1290493E+00 ( -3.512eV) - -0.1444079E+00 ( -3.930eV) - -0.1699232E+00 ( -4.624eV) - -0.2277785E+00 ( -6.198eV) - -0.2459453E+00 ( -6.693eV) - -0.2852127E+00 ( -7.761eV) - -0.3026439E+00 ( -8.235eV) - -0.3976851E+00 ( -10.822eV) + 0.7048141E+00 ( 19.179eV) + 0.6115391E+00 ( 16.641eV) + 0.5780696E+00 ( 15.730eV) + 0.5629373E+00 ( 15.318eV) + 0.5565035E+00 ( 15.143eV) + 0.5467118E+00 ( 14.877eV) + 0.5417959E+00 ( 14.743eV) + 0.5410789E+00 ( 14.724eV) + 0.5282596E+00 ( 14.375eV) + 0.5146735E+00 ( 14.005eV) + 0.5051383E+00 ( 13.746eV) + 0.4962632E+00 ( 13.504eV) + 0.4708603E+00 ( 12.813eV) + 0.4645734E+00 ( 12.642eV) + 0.4633419E+00 ( 12.608eV) + 0.4302230E+00 ( 11.707eV) + 0.4252246E+00 ( 11.571eV) + 0.4182072E+00 ( 11.380eV) + 0.4020584E+00 ( 10.941eV) + 0.3879369E+00 ( 10.556eV) + 0.3604419E+00 ( 9.808eV) + 0.3534329E+00 ( 9.617eV) + 0.3409692E+00 ( 9.278eV) + 0.3263516E+00 ( 8.881eV) + 0.3205343E+00 ( 8.722eV) + 0.3199341E+00 ( 8.706eV) + 0.3157423E+00 ( 8.592eV) + 0.2989974E+00 ( 8.136eV) + 0.2729171E+00 ( 7.427eV) + 0.2338597E+00 ( 6.364eV) + 0.2117193E+00 ( 5.761eV) + 0.2032479E+00 ( 5.531eV) + 0.1849509E+00 ( 5.033eV) + 0.1821363E+00 ( 4.956eV) + 0.1657383E+00 ( 4.510eV) + 0.1526421E+00 ( 4.154eV) + -0.5854140E-01 ( -1.593eV) + -0.9389060E-01 ( -2.555eV) + -0.1142133E+00 ( -3.108eV) + -0.1278195E+00 ( -3.478eV) + -0.1368458E+00 ( -3.724eV) + -0.1421797E+00 ( -3.869eV) + -0.1751121E+00 ( -4.765eV) + -0.2282381E+00 ( -6.211eV) + -0.2521949E+00 ( -6.863eV) + -0.2839903E+00 ( -7.728eV) + -0.3136364E+00 ( -8.535eV) + -0.3991250E+00 ( -10.861eV) - Total PSPW energy : -0.2085113453E+03 + Total PSPW energy : -0.2085253913E+03 === Spin Contamination === @@ -234117,32 +149789,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00177 -0.00244 0.00100 ) - 2 Si ( 0.00177 0.00244 -0.00100 ) - 3 Si ( 0.00110 0.00497 0.00426 ) - 4 Si ( -0.00110 -0.00497 -0.00426 ) + 1 Si ( -0.00366 0.00091 0.00696 ) + 2 Si ( 0.00366 -0.00091 -0.00696 ) + 3 Si ( 0.00251 -0.00490 -0.00037 ) + 4 Si ( -0.00251 0.00490 0.00037 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00161 0.00081 0.00245 ) - 7 Mg ( 0.00161 -0.00081 -0.00245 ) - 8 O ( -0.01288 0.01118 -0.02046 ) - 9 O ( 0.01288 -0.01118 0.02046 ) - 10 O ( -0.00637 -0.00875 0.00081 ) - 11 O ( 0.00637 0.00875 -0.00081 ) - 12 O ( 0.00074 0.00780 -0.00130 ) - 13 O ( -0.00074 -0.00780 0.00130 ) - 14 O ( 0.00178 0.00883 -0.00242 ) - 15 O ( -0.00178 -0.00883 0.00242 ) - 16 O ( 0.00220 0.00485 0.00063 ) - 17 O ( -0.00220 -0.00485 -0.00063 ) - 18 O ( 0.00090 0.00555 -0.00261 ) - 19 O ( -0.00090 -0.00555 0.00261 ) - 20 H ( -0.00011 0.00426 -0.00064 ) - 21 H ( 0.00011 -0.00426 0.00064 ) + 6 Mg ( -0.00376 -0.00238 -0.00158 ) + 7 Mg ( 0.00376 0.00238 0.00158 ) + 8 O ( -0.00221 0.00602 -0.00815 ) + 9 O ( 0.00221 -0.00602 0.00815 ) + 10 O ( 0.00608 0.00308 -0.01088 ) + 11 O ( -0.00608 -0.00308 0.01088 ) + 12 O ( -0.00204 -0.00437 -0.00291 ) + 13 O ( 0.00204 0.00437 0.00291 ) + 14 O ( -0.00301 -0.00058 0.00021 ) + 15 O ( 0.00301 0.00058 -0.00021 ) + 16 O ( 0.00007 -0.00781 -0.00396 ) + 17 O ( -0.00007 0.00781 0.00396 ) + 18 O ( -0.00744 -0.00307 -0.00595 ) + 19 O ( 0.00744 0.00307 0.00595 ) + 20 H ( -0.00181 0.00167 0.00115 ) + 21 H ( 0.00181 -0.00167 -0.00115 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.474621E-01 - |F|/nion = 0.226010E-02 - max|Fatom|= 0.266311E-01 ( 1.369eV/Angstrom) + |F| = 0.350202E-01 + |F|/nion = 0.166763E-02 + max|Fatom|= 0.128343E-01 ( 0.660eV/Angstrom) pseudopotential is not correctly formatted: @@ -234169,23 +149841,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00403 0.00588 0.00871 ) - ( 0.00989 -0.00563 -0.00438 ) - ( 0.01371 -0.00442 0.00571 ) + S = ( -0.00555 -0.00673 0.00979 ) + ( -0.01378 0.00458 -0.01821 ) + ( 0.01406 -0.01616 0.00020 ) =================================================== - |S| = 0.22705E-01 - pressure = 0.137E-02 au - = 0.403E+00 Mbar - = 0.403E+02 GPa - = 0.398E+06 atm + |S| = 0.34253E-01 + pressure = -.258E-03 au + = -.759E-01 Mbar + = -.759E+01 GPa + = -.749E+05 atm - dE/da = 0.00418 - dE/db = -0.00563 - dE/dc = 0.00389 - dE/dalpha = 0.04913 - dE/dbeta = -0.09245 - dE/dgamma = -0.05703 + dE/da = -0.00580 + dE/db = 0.00458 + dE/dc = -0.00246 + dE/dalpha = 0.17894 + dE/dbeta = -0.09475 + dE/dgamma = 0.09890 output psi filename:/scratch/talc2/talc2.movecs @@ -234194,1009 +149866,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.308563E+01 - main loop : 0.196041E+02 - epilogue : 0.388019E-01 - total : 0.227285E+02 - cputime/step: 0.196041E+00 ( 100 evalulations, 44 linesearches) + prologue : 0.224932E+00 + main loop : 0.560665E+01 + epilogue : 0.367661E-01 + total : 0.586835E+01 + cputime/step: 0.140166E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.148541E+00 0.148541E-02 - dot products : 0.298042E+01 0.298042E-01 - geodesic : 0.278914E+01 0.278914E-01 - ffm_dgemm : 0.531134E+00 0.531134E-02 - fmf_dgemm : 0.212699E+01 0.212699E-01 - m_diagonalize : 0.514686E-01 0.514686E-03 + FFTs : 0.331669E-01 0.829172E-02 + dot products : 0.367277E+00 0.918193E-01 + geodesic : 0.453434E-01 0.113358E-01 + ffm_dgemm : 0.141442E-01 0.353605E-02 + fmf_dgemm : 0.420165E-01 0.105041E-01 + m_diagonalize : 0.243187E-02 0.607967E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.353984E+00 0.353984E-02 - local pseudopotentials : 0.511622E-02 0.511622E-04 - non-local pseudopotentials : 0.382030E+01 0.382030E-01 - hartree potentials : 0.140500E-01 0.140500E-03 - ion-ion interaction : 0.242444E+01 0.242444E-01 - structure factors : 0.128089E+00 0.128089E-02 - phase factors : 0.572205E-04 0.572205E-06 - masking and packing : 0.515097E+00 0.515097E-02 - queue fft : 0.471437E+01 0.471437E-01 - queue fft (serial) : 0.256014E+01 0.256014E-01 - queue fft (message passing): 0.179033E+01 0.179033E-01 + exchange correlation : 0.141742E-01 0.354356E-02 + local pseudopotentials : 0.444126E-02 0.111032E-02 + non-local pseudopotentials : 0.587838E+00 0.146960E+00 + hartree potentials : 0.661850E-03 0.165462E-03 + ion-ion interaction : 0.124873E+01 0.312183E+00 + structure factors : 0.313165E-01 0.782913E-02 + phase factors : 0.772476E-04 0.193119E-04 + masking and packing : 0.447626E-01 0.111907E-01 + queue fft : 0.187871E+00 0.469677E-01 + queue fft (serial) : 0.100956E+00 0.252391E-01 + queue fft (message passing): 0.706916E-01 0.176729E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:38:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:14:07 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 184 -208.51134529 -4.4D-04 0.16693 0.05443 0.00133 0.00844 10063.7 - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995197993380 47.99999999999999 4.8020066195419986E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.706 0.099 0.000 > - a2=< 0.000 10.987 0.000 > - a3=< -1.493 0.907 9.586 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.008 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.707 b= 10.987 c= 9.744 - alpha= 84.656 beta= 98.735 gamma= 89.154 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64110574 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019417E+03 -0.84428E-05 0.10798E-02 - 20 -0.2085019580E+03 -0.19912E-06 0.54391E-06 - 30 -0.2085019586E+03 -0.98311E-08 0.18094E-07 - 40 -0.2085019586E+03 -0.69947E-09 0.61327E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019586E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452925092E+02 ( 0.51103E+00/electron) - hartree energy : 0.4631005522E+02 ( 0.96479E+00/electron) - exc-corr energy : -0.5249466167E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021017191E+03 ( -0.96239E+01/ion) - - kinetic (planewave) : 0.1473851043E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1443731917E+03 ( -0.30078E+01/electron) - V_nl (planewave) : -0.3227545578E+01 ( -0.67241E-01/electron) - V_Coul (planewave) : 0.9262011044E+02 ( 0.19296E+01/electron) - V_xc. (planewave) : -0.6787522648E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335703527E+00 - - orbital energies: - 0.7178797E+00 ( 19.535eV) - 0.6136366E+00 ( 16.698eV) - 0.5854873E+00 ( 15.932eV) - 0.5715514E+00 ( 15.553eV) - 0.5629939E+00 ( 15.320eV) - 0.5550441E+00 ( 15.104eV) - 0.5521125E+00 ( 15.024eV) - 0.5398205E+00 ( 14.689eV) - 0.5371965E+00 ( 14.618eV) - 0.5208134E+00 ( 14.172eV) - 0.5131918E+00 ( 13.965eV) - 0.4893452E+00 ( 13.316eV) - 0.4806090E+00 ( 13.078eV) - 0.4738633E+00 ( 12.895eV) - 0.4605924E+00 ( 12.533eV) - 0.4336825E+00 ( 11.801eV) - 0.4296381E+00 ( 11.691eV) - 0.4233495E+00 ( 11.520eV) - 0.4084842E+00 ( 11.116eV) - 0.3892231E+00 ( 10.591eV) - 0.3637568E+00 ( 9.898eV) - 0.3578746E+00 ( 9.738eV) - 0.3376873E+00 ( 9.189eV) - 0.3319536E+00 ( 9.033eV) - 0.3233483E+00 ( 8.799eV) - 0.3210709E+00 ( 8.737eV) - 0.3149538E+00 ( 8.570eV) - 0.3014039E+00 ( 8.202eV) - 0.2804968E+00 ( 7.633eV) - 0.2424739E+00 ( 6.598eV) - 0.2064776E+00 ( 5.619eV) - 0.2036100E+00 ( 5.541eV) - 0.1871277E+00 ( 5.092eV) - 0.1815108E+00 ( 4.939eV) - 0.1713441E+00 ( 4.663eV) - 0.1571478E+00 ( 4.276eV) - -0.4892877E-01 ( -1.331eV) - -0.8452393E-01 ( -2.300eV) - -0.1100324E+00 ( -2.994eV) - -0.1289522E+00 ( -3.509eV) - -0.1290605E+00 ( -3.512eV) - -0.1444791E+00 ( -3.932eV) - -0.1698841E+00 ( -4.623eV) - -0.2279286E+00 ( -6.202eV) - -0.2460337E+00 ( -6.695eV) - -0.2860140E+00 ( -7.783eV) - -0.3022653E+00 ( -8.225eV) - -0.3980250E+00 ( -10.831eV) - - Total PSPW energy : -0.2085019586E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308520E+01 - main loop : 0.125482E+02 - epilogue : 0.353839E-01 - total : 0.156688E+02 - cputime/step: 0.145909E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104469E+00 0.121475E-02 - dot products : 0.231820E+01 0.269559E-01 - geodesic : 0.232992E+01 0.270921E-01 - ffm_dgemm : 0.460977E+00 0.536020E-02 - fmf_dgemm : 0.180415E+01 0.209785E-01 - m_diagonalize : 0.449665E-01 0.522866E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304412E+00 0.353967E-02 - local pseudopotentials : 0.553131E-03 0.643176E-05 - non-local pseudopotentials : 0.288763E+01 0.335771E-01 - hartree potentials : 0.119669E-01 0.139151E-03 - ion-ion interaction : 0.118146E+01 0.137379E-01 - structure factors : 0.922287E-01 0.107243E-02 - phase factors : 0.610352E-04 0.709711E-06 - masking and packing : 0.426493E+00 0.495923E-02 - queue fft : 0.397986E+01 0.462775E-01 - queue fft (serial) : 0.217408E+01 0.252800E-01 - queue fft (message passing): 0.149935E+01 0.174343E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:38:47 2011 <<< - Line search: - step= 1.00 grad=-4.4D-04 hess= 9.8D-03 energy= -208.501959 mode=bracket - new step= 0.02 predicted energy= -208.511350 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.483 0.903 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.980 c= 9.744 - alpha= 84.681 beta= 98.673 gamma= 89.121 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64159446 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113372E+03 -0.91719E-05 0.10324E-02 - 20 -0.2085113547E+03 -0.20309E-06 0.58318E-06 - 30 -0.2085113552E+03 -0.10001E-07 0.18251E-07 - 40 -0.2085113553E+03 -0.69944E-09 0.65270E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113553E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452745297E+02 ( 0.51099E+00/electron) - hartree energy : 0.4625971918E+02 ( 0.96374E+00/electron) - exc-corr energy : -0.5249738571E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021602413E+03 ( -0.96267E+01/ion) - - kinetic (planewave) : 0.1474143840E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1442839183E+03 ( -0.30059E+01/electron) - V_nl (planewave) : -0.3243913102E+01 ( -0.67582E-01/electron) - V_Coul (planewave) : 0.9251943837E+02 ( 0.19275E+01/electron) - V_xc. (planewave) : -0.6787853799E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336156059E+00 - - orbital energies: - 0.7168005E+00 ( 19.505eV) - 0.6137835E+00 ( 16.702eV) - 0.5854796E+00 ( 15.932eV) - 0.5708501E+00 ( 15.534eV) - 0.5623838E+00 ( 15.303eV) - 0.5543518E+00 ( 15.085eV) - 0.5519370E+00 ( 15.019eV) - 0.5407568E+00 ( 14.715eV) - 0.5367864E+00 ( 14.607eV) - 0.5205361E+00 ( 14.165eV) - 0.5130776E+00 ( 13.962eV) - 0.4897102E+00 ( 13.326eV) - 0.4810428E+00 ( 13.090eV) - 0.4734421E+00 ( 12.883eV) - 0.4611419E+00 ( 12.548eV) - 0.4338038E+00 ( 11.804eV) - 0.4294445E+00 ( 11.686eV) - 0.4235716E+00 ( 11.526eV) - 0.4078420E+00 ( 11.098eV) - 0.3895247E+00 ( 10.600eV) - 0.3633359E+00 ( 9.887eV) - 0.3575288E+00 ( 9.729eV) - 0.3374028E+00 ( 9.181eV) - 0.3319657E+00 ( 9.033eV) - 0.3232663E+00 ( 8.797eV) - 0.3211612E+00 ( 8.739eV) - 0.3153429E+00 ( 8.581eV) - 0.3014643E+00 ( 8.203eV) - 0.2799766E+00 ( 7.619eV) - 0.2425370E+00 ( 6.600eV) - 0.2068289E+00 ( 5.628eV) - 0.2042121E+00 ( 5.557eV) - 0.1871415E+00 ( 5.092eV) - 0.1819351E+00 ( 4.951eV) - 0.1714202E+00 ( 4.665eV) - 0.1571585E+00 ( 4.277eV) - -0.4934096E-01 ( -1.343eV) - -0.8474056E-01 ( -2.306eV) - -0.1097331E+00 ( -2.986eV) - -0.1287458E+00 ( -3.503eV) - -0.1290484E+00 ( -3.512eV) - -0.1444084E+00 ( -3.930eV) - -0.1699201E+00 ( -4.624eV) - -0.2277806E+00 ( -6.198eV) - -0.2459460E+00 ( -6.693eV) - -0.2852299E+00 ( -7.762eV) - -0.3026332E+00 ( -8.235eV) - -0.3976912E+00 ( -10.822eV) - - Total PSPW energy : -0.2085113553E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306838E+01 - main loop : 0.128661E+02 - epilogue : 0.388949E-01 - total : 0.159734E+02 - cputime/step: 0.149606E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.105471E+00 0.122641E-02 - dot products : 0.240340E+01 0.279465E-01 - geodesic : 0.249218E+01 0.289788E-01 - ffm_dgemm : 0.459962E+00 0.534840E-02 - fmf_dgemm : 0.183769E+01 0.213685E-01 - m_diagonalize : 0.450277E-01 0.523578E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304670E+00 0.354268E-02 - local pseudopotentials : 0.590801E-03 0.686978E-05 - non-local pseudopotentials : 0.296647E+01 0.344939E-01 - hartree potentials : 0.121155E-01 0.140878E-03 - ion-ion interaction : 0.118175E+01 0.137413E-01 - structure factors : 0.922005E-01 0.107210E-02 - phase factors : 0.572205E-04 0.665354E-06 - masking and packing : 0.436795E+00 0.507901E-02 - queue fft : 0.407020E+01 0.473280E-01 - queue fft (serial) : 0.220261E+01 0.256117E-01 - queue fft (message passing): 0.155504E+01 0.180818E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:03 2011 <<< - - -------- - Step 185 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92860599 5.52307661 3.02529007 - 2 Si 14.0000 4.29707309 6.46314139 6.56255697 - 3 Si 14.0000 1.91553297 9.94023889 3.45172697 - 4 Si 14.0000 3.31014611 2.04597911 6.13612007 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17018044 9.33672808 8.75172329 - 7 Mg 12.0000 4.05549864 2.64948992 0.83612375 - 8 O 8.0000 0.10795588 8.33912388 1.62616258 - 9 O 8.0000 5.11772320 3.64709413 7.96168446 - 10 O 8.0000 3.51091647 7.26287778 3.34104656 - 11 O 8.0000 1.71476261 4.72334022 6.24680048 - 12 O 8.0000 0.44770402 6.01849974 9.51542033 - 13 O 8.0000 4.77797506 5.96771826 0.07242672 - 14 O 8.0000 1.24779141 2.23983597 2.39518384 - 15 O 8.0000 3.97788767 9.74638203 7.19266320 - 16 O 8.0000 4.51780849 11.35924170 3.49293303 - 17 O 8.0000 0.70787059 0.62697631 6.09491401 - 18 O 8.0000 0.10969267 7.83937837 5.56620453 - 19 O 8.0000 5.11598640 4.14683964 4.02164252 - 20 H 1.0000 5.47998566 9.39233337 4.82269483 - 21 H 1.0000 -0.25430658 2.59388463 4.76515221 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.483 0.903 9.588 > - a= 6.710 b= 10.980 c= 9.744 - alpha= 84.681 beta= 98.673 gamma= 89.121 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:03 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.483 0.903 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.980 c= 9.744 - alpha= 84.681 beta= 98.673 gamma= 89.121 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64159446 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113553E+03 -0.29897E-09 0.30735E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113553E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452745289E+02 ( 0.51099E+00/electron) - hartree energy : 0.4625971911E+02 ( 0.96374E+00/electron) - exc-corr energy : -0.5249738567E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021602413E+03 ( -0.96267E+01/ion) - - kinetic (planewave) : 0.1474143843E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1442839179E+03 ( -0.30059E+01/electron) - V_nl (planewave) : -0.3243913827E+01 ( -0.67582E-01/electron) - V_Coul (planewave) : 0.9251943822E+02 ( 0.19275E+01/electron) - V_xc. (planewave) : -0.6787853796E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336156068E+00 - - orbital energies: - 0.7168006E+00 ( 19.505eV) - 0.6137835E+00 ( 16.702eV) - 0.5854796E+00 ( 15.932eV) - 0.5708501E+00 ( 15.534eV) - 0.5623838E+00 ( 15.303eV) - 0.5543518E+00 ( 15.085eV) - 0.5519370E+00 ( 15.019eV) - 0.5407568E+00 ( 14.715eV) - 0.5367864E+00 ( 14.607eV) - 0.5205361E+00 ( 14.165eV) - 0.5130776E+00 ( 13.962eV) - 0.4897102E+00 ( 13.326eV) - 0.4810428E+00 ( 13.090eV) - 0.4734421E+00 ( 12.883eV) - 0.4611419E+00 ( 12.548eV) - 0.4338038E+00 ( 11.804eV) - 0.4294445E+00 ( 11.686eV) - 0.4235716E+00 ( 11.526eV) - 0.4078420E+00 ( 11.098eV) - 0.3895247E+00 ( 10.600eV) - 0.3633359E+00 ( 9.887eV) - 0.3575288E+00 ( 9.729eV) - 0.3374027E+00 ( 9.181eV) - 0.3319657E+00 ( 9.033eV) - 0.3232663E+00 ( 8.797eV) - 0.3211612E+00 ( 8.739eV) - 0.3153429E+00 ( 8.581eV) - 0.3014643E+00 ( 8.203eV) - 0.2799766E+00 ( 7.619eV) - 0.2425370E+00 ( 6.600eV) - 0.2068289E+00 ( 5.628eV) - 0.2042120E+00 ( 5.557eV) - 0.1871415E+00 ( 5.092eV) - 0.1819351E+00 ( 4.951eV) - 0.1714202E+00 ( 4.665eV) - 0.1571585E+00 ( 4.277eV) - -0.4934097E-01 ( -1.343eV) - -0.8474056E-01 ( -2.306eV) - -0.1097332E+00 ( -2.986eV) - -0.1287458E+00 ( -3.503eV) - -0.1290484E+00 ( -3.512eV) - -0.1444084E+00 ( -3.930eV) - -0.1699201E+00 ( -4.624eV) - -0.2277806E+00 ( -6.198eV) - -0.2459460E+00 ( -6.693eV) - -0.2852299E+00 ( -7.762eV) - -0.3026332E+00 ( -8.235eV) - -0.3976912E+00 ( -10.822eV) - - Total PSPW energy : -0.2085113553E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00178 -0.00243 0.00097 ) - 2 Si ( 0.00178 0.00243 -0.00097 ) - 3 Si ( 0.00110 0.00499 0.00426 ) - 4 Si ( -0.00110 -0.00499 -0.00426 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00161 0.00081 0.00247 ) - 7 Mg ( 0.00161 -0.00081 -0.00247 ) - 8 O ( -0.01285 0.01114 -0.02047 ) - 9 O ( 0.01285 -0.01114 0.02047 ) - 10 O ( -0.00637 -0.00874 0.00080 ) - 11 O ( 0.00637 0.00874 -0.00080 ) - 12 O ( 0.00077 0.00783 -0.00129 ) - 13 O ( -0.00077 -0.00783 0.00129 ) - 14 O ( 0.00179 0.00885 -0.00241 ) - 15 O ( -0.00179 -0.00885 0.00241 ) - 16 O ( 0.00221 0.00482 0.00063 ) - 17 O ( -0.00221 -0.00482 -0.00063 ) - 18 O ( 0.00093 0.00555 -0.00260 ) - 19 O ( -0.00093 -0.00555 0.00260 ) - 20 H ( -0.00010 0.00426 -0.00063 ) - 21 H ( 0.00010 -0.00426 0.00063 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.474536E-01 - |F|/nion = 0.225969E-02 - max|Fatom|= 0.266119E-01 ( 1.368eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00400 0.00587 0.00871 ) - ( 0.00987 -0.00562 -0.00438 ) - ( 0.01371 -0.00442 0.00571 ) - =================================================== - |S| = 0.22682E-01 - pressure = 0.136E-02 au - = 0.401E+00 Mbar - = 0.401E+02 GPa - = 0.396E+06 atm - - - dE/da = 0.00415 - dE/db = -0.00562 - dE/dc = 0.00389 - dE/dalpha = 0.04912 - dE/dbeta = -0.09240 - dE/dgamma = -0.05694 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224110E+00 - main loop : 0.554196E+01 - epilogue : 0.358179E-01 - total : 0.580189E+01 - cputime/step: 0.138549E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.332708E-01 0.831771E-02 - dot products : 0.323829E+00 0.809572E-01 - geodesic : 0.441818E-01 0.110455E-01 - ffm_dgemm : 0.140061E-01 0.350153E-02 - fmf_dgemm : 0.414762E-01 0.103691E-01 - m_diagonalize : 0.240302E-02 0.600755E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141912E-01 0.354779E-02 - local pseudopotentials : 0.503588E-02 0.125897E-02 - non-local pseudopotentials : 0.523742E+00 0.130936E+00 - hartree potentials : 0.576973E-03 0.144243E-03 - ion-ion interaction : 0.124059E+01 0.310148E+00 - structure factors : 0.310361E-01 0.775903E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.488973E-01 0.122243E-01 - queue fft : 0.196405E+00 0.491012E-01 - queue fft (serial) : 0.103347E+00 0.258366E-01 - queue fft (message passing): 0.786235E-01 0.196559E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:08 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 185 -208.51135525 -1.0D-05 0.16711 0.05443 0.00002 0.00017 10101.1 +@ 104 -208.52539129 -1.6D-04 0.17894 0.04836 0.00007 0.00025 7552.1 ok ok + Forcing step in negative mode 1 eval=-2.3D+01 grad= 1.6D-01 step=-9.0D-03 **************************************************** * * * NWPW PSPW Calculation * @@ -235212,7 +149922,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:14:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -235242,7 +149952,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990487672389 47.99999999999999 9.5123276111053201E-005 + 47.99961331511905 48.00000000000000 3.8668488095083831E-004 number of processors used: 1 processor grid : 1 x 1 @@ -235299,20 +150009,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.706 0.099 0.000 > - a2=< 0.000 10.989 0.000 > - a3=< -1.497 0.908 9.585 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.008 0.572 -0.055 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.707 b= 10.989 c= 9.744 - alpha= 84.653 beta= 98.758 gamma= 89.158 - omega= 706.3 + lattice: a1=< 6.725 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.395 0.802 9.611 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.962 c= 9.745 + alpha= 85.279 beta= 98.132 gamma= 88.838 + omega= 708.5 - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64108532 + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64293032 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -235327,86 +150037,88 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:14:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085003762E+03 -0.22755E-04 0.29590E-02 - 20 -0.2085004197E+03 -0.51456E-06 0.13925E-05 - 30 -0.2085004211E+03 -0.24357E-07 0.46645E-07 - 40 -0.2085004211E+03 -0.88018E-09 0.16866E-08 - 50 -0.2085004211E+03 -0.77070E-09 0.31031E-11 + 10 -0.2084945800E+03 -0.12158E-02 0.24651E+00 + - 10 steepest descent iterations performed + 20 -0.2084968280E+03 -0.12909E-04 0.54780E-04 + 30 -0.2084968630E+03 -0.54346E-06 0.12592E-05 + 40 -0.2084968650E+03 -0.30734E-07 0.67177E-07 + 50 -0.2084968651E+03 -0.22362E-08 0.15698E-08 + 60 -0.2084968651E+03 -0.90476E-09 0.72284E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:14:31 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085004211E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452643908E+02 ( 0.51097E+00/electron) - hartree energy : 0.4635219025E+02 ( 0.96567E+00/electron) - exc-corr energy : -0.5249329626E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020550318E+03 ( -0.96217E+01/ion) + total energy : -0.2084968651E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2435019818E+02 ( 0.50730E+00/electron) + hartree energy : 0.4582640062E+02 ( 0.95472E+00/electron) + exc-corr energy : -0.5246700044E+02 ( -0.10931E+01/electron) + ion-ion energy : -0.2023907123E+03 ( -0.96377E+01/ion) - kinetic (planewave) : 0.1473742135E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1444572951E+03 ( -0.30095E+01/electron) - V_nl (planewave) : -0.3221201677E+01 ( -0.67108E-01/electron) - V_Coul (planewave) : 0.9270438050E+02 ( 0.19313E+01/electron) - V_xc. (planewave) : -0.6787365813E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335771334E+00 + kinetic (planewave) : 0.1472536040E+03 ( 0.30678E+01/electron) + V_local (planewave) : -0.1435369170E+03 ( -0.29904E+01/electron) + V_nl (planewave) : -0.3182239932E+01 ( -0.66297E-01/electron) + V_Coul (planewave) : 0.9165280124E+02 ( 0.19094E+01/electron) + V_xc. (planewave) : -0.6783705012E+02 ( -0.14133E+01/electron) + Virial Coefficient : -0.8346376759E+00 orbital energies: - 0.7186063E+00 ( 19.554eV) - 0.6135864E+00 ( 16.697eV) - 0.5856073E+00 ( 15.935eV) - 0.5718645E+00 ( 15.561eV) - 0.5630578E+00 ( 15.322eV) - 0.5552004E+00 ( 15.108eV) - 0.5521258E+00 ( 15.024eV) - 0.5393003E+00 ( 14.675eV) - 0.5374713E+00 ( 14.625eV) - 0.5208658E+00 ( 14.174eV) - 0.5132159E+00 ( 13.965eV) - 0.4892532E+00 ( 13.313eV) - 0.4806739E+00 ( 13.080eV) - 0.4741347E+00 ( 12.902eV) - 0.4602550E+00 ( 12.524eV) - 0.4336218E+00 ( 11.800eV) - 0.4295902E+00 ( 11.690eV) - 0.4230201E+00 ( 11.511eV) - 0.4086551E+00 ( 11.120eV) - 0.3887741E+00 ( 10.579eV) - 0.3638757E+00 ( 9.902eV) - 0.3580139E+00 ( 9.742eV) - 0.3378497E+00 ( 9.193eV) - 0.3318341E+00 ( 9.030eV) - 0.3233116E+00 ( 8.798eV) - 0.3210649E+00 ( 8.737eV) - 0.3146224E+00 ( 8.561eV) - 0.3013535E+00 ( 8.200eV) - 0.2807135E+00 ( 7.639eV) - 0.2424379E+00 ( 6.597eV) - 0.2062952E+00 ( 5.614eV) - 0.2032516E+00 ( 5.531eV) - 0.1871539E+00 ( 5.093eV) - 0.1811464E+00 ( 4.929eV) - 0.1712664E+00 ( 4.660eV) - 0.1571179E+00 ( 4.275eV) - -0.4879189E-01 ( -1.328eV) - -0.8459827E-01 ( -2.302eV) - -0.1100662E+00 ( -2.995eV) - -0.1290223E+00 ( -3.511eV) - -0.1293608E+00 ( -3.520eV) - -0.1445310E+00 ( -3.933eV) - -0.1697806E+00 ( -4.620eV) - -0.2280471E+00 ( -6.206eV) - -0.2459902E+00 ( -6.694eV) - -0.2864756E+00 ( -7.795eV) - -0.3020758E+00 ( -8.220eV) - -0.3982294E+00 ( -10.836eV) + 0.7041042E+00 ( 19.160eV) + 0.6053532E+00 ( 16.473eV) + 0.5821115E+00 ( 15.840eV) + 0.5635867E+00 ( 15.336eV) + 0.5627817E+00 ( 15.314eV) + 0.5527896E+00 ( 15.042eV) + 0.5462118E+00 ( 14.863eV) + 0.5384732E+00 ( 14.653eV) + 0.5352267E+00 ( 14.564eV) + 0.5160198E+00 ( 14.042eV) + 0.5107435E+00 ( 13.898eV) + 0.4907982E+00 ( 13.355eV) + 0.4801568E+00 ( 13.066eV) + 0.4736343E+00 ( 12.888eV) + 0.4602964E+00 ( 12.525eV) + 0.4362197E+00 ( 11.870eV) + 0.4237192E+00 ( 11.530eV) + 0.4223707E+00 ( 11.493eV) + 0.4034150E+00 ( 10.978eV) + 0.3944760E+00 ( 10.734eV) + 0.3630293E+00 ( 9.879eV) + 0.3551841E+00 ( 9.665eV) + 0.3355834E+00 ( 9.132eV) + 0.3298505E+00 ( 8.976eV) + 0.3225592E+00 ( 8.777eV) + 0.3185989E+00 ( 8.670eV) + 0.3162195E+00 ( 8.605eV) + 0.3006578E+00 ( 8.181eV) + 0.2732649E+00 ( 7.436eV) + 0.2380784E+00 ( 6.478eV) + 0.2064208E+00 ( 5.617eV) + 0.2059438E+00 ( 5.604eV) + 0.1824529E+00 ( 4.965eV) + 0.1790855E+00 ( 4.873eV) + 0.1726741E+00 ( 4.699eV) + 0.1614400E+00 ( 4.393eV) + -0.4975010E-01 ( -1.354eV) + -0.8834381E-01 ( -2.404eV) + -0.1152527E+00 ( -3.136eV) + -0.1309529E+00 ( -3.563eV) + -0.1330992E+00 ( -3.622eV) + -0.1471095E+00 ( -4.003eV) + -0.1693582E+00 ( -4.609eV) + -0.2254482E+00 ( -6.135eV) + -0.2517745E+00 ( -6.851eV) + -0.2823738E+00 ( -7.684eV) + -0.2985100E+00 ( -8.123eV) + -0.3964593E+00 ( -10.788eV) - Total PSPW energy : -0.2085004211E+03 + Total PSPW energy : -0.2084968651E+03 === Spin Contamination === @@ -235442,43 +150154,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309803E+01 - main loop : 0.141111E+02 - epilogue : 0.385089E-01 - total : 0.172477E+02 - cputime/step: 0.148538E+00 ( 95 evalulations, 41 linesearches) + prologue : 0.307969E+01 + main loop : 0.204209E+02 + epilogue : 0.366361E-01 + total : 0.235372E+02 + cputime/step: 0.157084E+00 ( 130 evalulations, 53 linesearches) Time spent doing total step - FFTs : 0.118131E+00 0.124348E-02 - dot products : 0.250325E+01 0.263500E-01 - geodesic : 0.257768E+01 0.271335E-01 - ffm_dgemm : 0.507871E+00 0.534601E-02 - fmf_dgemm : 0.202280E+01 0.212926E-01 - m_diagonalize : 0.490344E-01 0.516151E-03 + FFTs : 0.161042E+00 0.123878E-02 + dot products : 0.415231E+01 0.319409E-01 + geodesic : 0.350427E+01 0.269559E-01 + ffm_dgemm : 0.759328E+00 0.584098E-02 + fmf_dgemm : 0.275476E+01 0.211904E-01 + m_diagonalize : 0.633943E-01 0.487649E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336493E+00 0.354203E-02 - local pseudopotentials : 0.615120E-03 0.647495E-05 - non-local pseudopotentials : 0.316616E+01 0.333280E-01 - hartree potentials : 0.123734E-01 0.130247E-03 - ion-ion interaction : 0.147895E+01 0.155679E-01 - structure factors : 0.107227E+00 0.112870E-02 - phase factors : 0.579357E-04 0.609850E-06 - masking and packing : 0.499585E+00 0.525879E-02 - queue fft : 0.454375E+01 0.478289E-01 - queue fft (serial) : 0.245476E+01 0.258395E-01 - queue fft (message passing): 0.174421E+01 0.183601E-01 + exchange correlation : 0.460701E+00 0.354385E-02 + local pseudopotentials : 0.573158E-03 0.440891E-05 + non-local pseudopotentials : 0.536728E+01 0.412868E-01 + hartree potentials : 0.197027E-01 0.151559E-03 + ion-ion interaction : 0.178370E+01 0.137208E-01 + structure factors : 0.153370E+00 0.117977E-02 + phase factors : 0.662804E-04 0.509849E-06 + masking and packing : 0.566630E+00 0.435869E-02 + queue fft : 0.608850E+01 0.468346E-01 + queue fft (serial) : 0.327347E+01 0.251806E-01 + queue fft (message passing): 0.229147E+01 0.176267E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:39:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:14:31 2011 <<< Line search: - step= 1.00 grad=-6.6D-04 hess= 1.2D-02 energy= -208.500421 mode=bracket - new step= 0.03 predicted energy= -208.511365 + step= 1.00 grad=-1.2D-02 hess= 4.1D-02 energy= -208.496865 mode=bracket + new step= 0.15 predicted energy= -208.526286 **************************************************** * * * NWPW PSPW Calculation * @@ -235494,7 +150206,287 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:14:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983101924486 48.00000000000001 1.6898075514149014E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.702 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.867 beta= 97.995 gamma= 88.917 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64184843 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:14:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085158224E+03 -0.88817E-03 0.17933E+00 + 20 -0.2085174633E+03 -0.12287E-04 0.40501E-04 + 30 -0.2085174933E+03 -0.57229E-06 0.75988E-06 + 40 -0.2085174949E+03 -0.29299E-07 0.46401E-07 + 50 -0.2085174950E+03 -0.22124E-08 0.10016E-08 + 60 -0.2085174950E+03 -0.89203E-09 0.46492E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:14:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085174950E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2417001396E+02 ( 0.50354E+00/electron) + hartree energy : 0.4600543917E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5249680040E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020617217E+03 ( -0.96220E+01/ion) + + kinetic (planewave) : 0.1474222544E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441275179E+03 ( -0.30027E+01/electron) + V_nl (planewave) : -0.3259148618E+01 ( -0.67899E-01/electron) + V_Coul (planewave) : 0.9201087835E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6787645226E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8360490819E+00 + + orbital energies: + 0.7047291E+00 ( 19.177eV) + 0.6105096E+00 ( 16.613eV) + 0.5783496E+00 ( 15.738eV) + 0.5626857E+00 ( 15.312eV) + 0.5566489E+00 ( 15.147eV) + 0.5456292E+00 ( 14.847eV) + 0.5428927E+00 ( 14.773eV) + 0.5426906E+00 ( 14.767eV) + 0.5293501E+00 ( 14.404eV) + 0.5148172E+00 ( 14.009eV) + 0.5059528E+00 ( 13.768eV) + 0.4956247E+00 ( 13.487eV) + 0.4715632E+00 ( 12.832eV) + 0.4650459E+00 ( 12.655eV) + 0.4644481E+00 ( 12.638eV) + 0.4312973E+00 ( 11.736eV) + 0.4244563E+00 ( 11.550eV) + 0.4191614E+00 ( 11.406eV) + 0.4024356E+00 ( 10.951eV) + 0.3895823E+00 ( 10.601eV) + 0.3610622E+00 ( 9.825eV) + 0.3537641E+00 ( 9.626eV) + 0.3400771E+00 ( 9.254eV) + 0.3267319E+00 ( 8.891eV) + 0.3208551E+00 ( 8.731eV) + 0.3198091E+00 ( 8.703eV) + 0.3162852E+00 ( 8.607eV) + 0.2995015E+00 ( 8.150eV) + 0.2728720E+00 ( 7.425eV) + 0.2345056E+00 ( 6.381eV) + 0.2107269E+00 ( 5.734eV) + 0.2035793E+00 ( 5.540eV) + 0.1841445E+00 ( 5.011eV) + 0.1821113E+00 ( 4.956eV) + 0.1669743E+00 ( 4.544eV) + 0.1542029E+00 ( 4.196eV) + -0.5734055E-01 ( -1.560eV) + -0.9300387E-01 ( -2.531eV) + -0.1146035E+00 ( -3.119eV) + -0.1282860E+00 ( -3.491eV) + -0.1363544E+00 ( -3.710eV) + -0.1426214E+00 ( -3.881eV) + -0.1743900E+00 ( -4.745eV) + -0.2279339E+00 ( -6.202eV) + -0.2521797E+00 ( -6.862eV) + -0.2836782E+00 ( -7.719eV) + -0.3110846E+00 ( -8.465eV) + -0.3985904E+00 ( -10.846eV) + + Total PSPW energy : -0.2085174950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308167E+01 + main loop : 0.199308E+02 + epilogue : 0.368359E-01 + total : 0.230493E+02 + cputime/step: 0.163367E+00 ( 122 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.152321E+00 0.124853E-02 + dot products : 0.408255E+01 0.334636E-01 + geodesic : 0.389540E+01 0.319295E-01 + ffm_dgemm : 0.631146E+00 0.517333E-02 + fmf_dgemm : 0.274507E+01 0.225006E-01 + m_diagonalize : 0.626099E-01 0.513196E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.431618E+00 0.353785E-02 + local pseudopotentials : 0.553846E-03 0.453972E-05 + non-local pseudopotentials : 0.509627E+01 0.417727E-01 + hartree potentials : 0.194261E-01 0.159230E-03 + ion-ion interaction : 0.178364E+01 0.146200E-01 + structure factors : 0.148033E+00 0.121338E-02 + phase factors : 0.619888E-04 0.508105E-06 + masking and packing : 0.539330E+00 0.442074E-02 + queue fft : 0.574226E+01 0.470677E-01 + queue fft (serial) : 0.308467E+01 0.252842E-01 + queue fft (message passing): 0.216703E+01 0.177625E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:14:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:14:54 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -235579,20 +150571,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.484 0.903 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.980 c= 9.744 - alpha= 84.681 beta= 98.675 gamma= 89.122 - omega= 706.3 + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.944 beta= 97.977 gamma= 88.927 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64158008 + madelung= 1.64171131 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -235607,86 +150599,10810 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:14:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085113260E+03 -0.24221E-04 0.27967E-02 - 20 -0.2085113723E+03 -0.52454E-06 0.14680E-05 - 30 -0.2085113737E+03 -0.25175E-07 0.46913E-07 - 40 -0.2085113738E+03 -0.91069E-09 0.17960E-08 - 50 -0.2085113738E+03 -0.64426E-09 0.31403E-11 + 10 -0.2085217502E+03 -0.16491E-04 0.30791E-02 + 20 -0.2085217804E+03 -0.22553E-06 0.73104E-06 + 30 -0.2085217809E+03 -0.93480E-08 0.13069E-07 + 40 -0.2085217810E+03 -0.93762E-09 0.69490E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:15:11 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085113738E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452736370E+02 ( 0.51099E+00/electron) - hartree energy : 0.4626258040E+02 ( 0.96380E+00/electron) - exc-corr energy : -0.5249732897E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021573067E+03 ( -0.96265E+01/ion) + total energy : -0.2085217810E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414450452E+02 ( 0.50301E+00/electron) + hartree energy : 0.4604187366E+02 ( 0.95921E+00/electron) + exc-corr energy : -0.5250253296E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020058934E+03 ( -0.96193E+01/ion) - kinetic (planewave) : 0.1474140669E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1442896308E+03 ( -0.30060E+01/electron) - V_nl (planewave) : -0.3243754623E+01 ( -0.67578E-01/electron) - V_Coul (planewave) : 0.9252516079E+02 ( 0.19276E+01/electron) - V_xc. (planewave) : -0.6787847860E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336158536E+00 + kinetic (planewave) : 0.1474611186E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442395256E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3276821275E+01 ( -0.68267E-01/electron) + V_Coul (planewave) : 0.9208374733E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788401454E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362652830E+00 orbital energies: - 0.7168519E+00 ( 19.507eV) - 0.6137788E+00 ( 16.702eV) - 0.5854825E+00 ( 15.932eV) - 0.5708700E+00 ( 15.534eV) - 0.5623902E+00 ( 15.304eV) - 0.5543698E+00 ( 15.085eV) - 0.5519418E+00 ( 15.019eV) - 0.5407181E+00 ( 14.714eV) - 0.5367988E+00 ( 14.607eV) - 0.5205452E+00 ( 14.165eV) - 0.5130837E+00 ( 13.962eV) - 0.4897009E+00 ( 13.326eV) - 0.4810330E+00 ( 13.090eV) - 0.4734613E+00 ( 12.884eV) - 0.4611191E+00 ( 12.548eV) - 0.4337931E+00 ( 11.804eV) - 0.4294403E+00 ( 11.686eV) - 0.4235505E+00 ( 11.525eV) - 0.4078618E+00 ( 11.099eV) - 0.3895015E+00 ( 10.599eV) - 0.3633479E+00 ( 9.887eV) - 0.3575376E+00 ( 9.729eV) - 0.3374116E+00 ( 9.182eV) - 0.3319636E+00 ( 9.033eV) - 0.3232696E+00 ( 8.797eV) - 0.3211605E+00 ( 8.739eV) - 0.3153227E+00 ( 8.580eV) - 0.3014608E+00 ( 8.203eV) - 0.2799917E+00 ( 7.619eV) - 0.2425350E+00 ( 6.600eV) - 0.2068151E+00 ( 5.628eV) - 0.2041854E+00 ( 5.556eV) - 0.1871413E+00 ( 5.092eV) - 0.1819131E+00 ( 4.950eV) - 0.1714136E+00 ( 4.664eV) - 0.1571597E+00 ( 4.277eV) - -0.4932199E-01 ( -1.342eV) - -0.8473523E-01 ( -2.306eV) - -0.1097387E+00 ( -2.986eV) - -0.1287506E+00 ( -3.504eV) - -0.1290553E+00 ( -3.512eV) - -0.1444098E+00 ( -3.930eV) - -0.1699129E+00 ( -4.624eV) - -0.2277864E+00 ( -6.198eV) - -0.2459456E+00 ( -6.693eV) - -0.2852641E+00 ( -7.762eV) - -0.3026145E+00 ( -8.235eV) - -0.3977047E+00 ( -10.822eV) + 0.7048178E+00 ( 19.179eV) + 0.6112617E+00 ( 16.633eV) + 0.5780150E+00 ( 15.729eV) + 0.5628868E+00 ( 15.317eV) + 0.5565094E+00 ( 15.144eV) + 0.5464168E+00 ( 14.869eV) + 0.5419313E+00 ( 14.747eV) + 0.5417443E+00 ( 14.742eV) + 0.5286433E+00 ( 14.385eV) + 0.5146415E+00 ( 14.004eV) + 0.5053721E+00 ( 13.752eV) + 0.4961024E+00 ( 13.500eV) + 0.4708827E+00 ( 12.813eV) + 0.4645836E+00 ( 12.642eV) + 0.4639136E+00 ( 12.624eV) + 0.4305397E+00 ( 11.716eV) + 0.4251232E+00 ( 11.568eV) + 0.4184231E+00 ( 11.386eV) + 0.4021011E+00 ( 10.942eV) + 0.3884888E+00 ( 10.571eV) + 0.3606522E+00 ( 9.814eV) + 0.3535015E+00 ( 9.619eV) + 0.3407188E+00 ( 9.272eV) + 0.3263391E+00 ( 8.880eV) + 0.3206216E+00 ( 8.725eV) + 0.3198821E+00 ( 8.705eV) + 0.3159512E+00 ( 8.598eV) + 0.2991142E+00 ( 8.139eV) + 0.2729243E+00 ( 7.427eV) + 0.2340053E+00 ( 6.368eV) + 0.2114515E+00 ( 5.754eV) + 0.2033350E+00 ( 5.533eV) + 0.1847275E+00 ( 5.027eV) + 0.1820888E+00 ( 4.955eV) + 0.1660842E+00 ( 4.519eV) + 0.1529826E+00 ( 4.163eV) + -0.5827218E-01 ( -1.586eV) + -0.9361995E-01 ( -2.548eV) + -0.1143562E+00 ( -3.112eV) + -0.1279341E+00 ( -3.481eV) + -0.1367538E+00 ( -3.721eV) + -0.1422795E+00 ( -3.872eV) + -0.1749647E+00 ( -4.761eV) + -0.2281782E+00 ( -6.209eV) + -0.2522032E+00 ( -6.863eV) + -0.2839232E+00 ( -7.726eV) + -0.3130353E+00 ( -8.518eV) + -0.3990053E+00 ( -10.858eV) - Total PSPW energy : -0.2085113738E+03 + Total PSPW energy : -0.2085217810E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306244E+01 + main loop : 0.134913E+02 + epilogue : 0.372210E-01 + total : 0.165910E+02 + cputime/step: 0.156876E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.107427E+00 0.124915E-02 + dot products : 0.262771E+01 0.305548E-01 + geodesic : 0.250860E+01 0.291698E-01 + ffm_dgemm : 0.454579E+00 0.528580E-02 + fmf_dgemm : 0.194870E+01 0.226593E-01 + m_diagonalize : 0.449510E-01 0.522686E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.304585E+00 0.354169E-02 + local pseudopotentials : 0.581980E-03 0.676721E-05 + non-local pseudopotentials : 0.343276E+01 0.399158E-01 + hartree potentials : 0.136030E-01 0.158174E-03 + ion-ion interaction : 0.118899E+01 0.138255E-01 + structure factors : 0.999928E-01 0.116271E-02 + phase factors : 0.720024E-04 0.837237E-06 + masking and packing : 0.379332E+00 0.441083E-02 + queue fft : 0.397397E+01 0.462089E-01 + queue fft (serial) : 0.215718E+01 0.250835E-01 + queue fft (message passing): 0.147975E+01 0.172064E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995943307074 48.00000000000000 4.0566929257579432E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.680 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.996 beta= 97.965 gamma= 88.934 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64162046 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232663E+03 -0.75944E-05 0.13714E-02 + 20 -0.2085232801E+03 -0.10166E-06 0.31224E-06 + 30 -0.2085232803E+03 -0.43410E-08 0.60766E-08 + 40 -0.2085232803E+03 -0.96917E-09 0.25430E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232803E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412780654E+02 ( 0.50266E+00/electron) + hartree energy : 0.4606666152E+02 ( 0.95972E+00/electron) + exc-corr energy : -0.5250623448E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019670896E+03 ( -0.96175E+01/ion) + + kinetic (planewave) : 0.1474826270E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1443145236E+03 ( -0.30066E+01/electron) + V_nl (planewave) : -0.3284721153E+01 ( -0.68432E-01/electron) + V_Coul (planewave) : 0.9213332303E+02 ( 0.19194E+01/electron) + V_xc. (planewave) : -0.6788889871E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364023815E+00 + + orbital energies: + 0.7048564E+00 ( 19.180eV) + 0.6117645E+00 ( 16.647eV) + 0.5779718E+00 ( 15.728eV) + 0.5629441E+00 ( 15.319eV) + 0.5564452E+00 ( 15.142eV) + 0.5469816E+00 ( 14.884eV) + 0.5416144E+00 ( 14.738eV) + 0.5406833E+00 ( 14.713eV) + 0.5280325E+00 ( 14.369eV) + 0.5145916E+00 ( 14.003eV) + 0.5049174E+00 ( 13.740eV) + 0.4964027E+00 ( 13.508eV) + 0.4709304E+00 ( 12.815eV) + 0.4645049E+00 ( 12.640eV) + 0.4629524E+00 ( 12.598eV) + 0.4299468E+00 ( 11.700eV) + 0.4254406E+00 ( 11.577eV) + 0.4179538E+00 ( 11.373eV) + 0.4019854E+00 ( 10.939eV) + 0.3876401E+00 ( 10.548eV) + 0.3603159E+00 ( 9.805eV) + 0.3534272E+00 ( 9.617eV) + 0.3413182E+00 ( 9.288eV) + 0.3262362E+00 ( 8.877eV) + 0.3205091E+00 ( 8.722eV) + 0.3199238E+00 ( 8.706eV) + 0.3156355E+00 ( 8.589eV) + 0.2988806E+00 ( 8.133eV) + 0.2729349E+00 ( 7.427eV) + 0.2336926E+00 ( 6.359eV) + 0.2120043E+00 ( 5.769eV) + 0.2031424E+00 ( 5.528eV) + 0.1852098E+00 ( 5.040eV) + 0.1821313E+00 ( 4.956eV) + 0.1654628E+00 ( 4.503eV) + 0.1522239E+00 ( 4.142eV) + -0.5890004E-01 ( -1.603eV) + -0.9415810E-01 ( -2.562eV) + -0.1141462E+00 ( -3.106eV) + -0.1277292E+00 ( -3.476eV) + -0.1370078E+00 ( -3.728eV) + -0.1421210E+00 ( -3.867eV) + -0.1753293E+00 ( -4.771eV) + -0.2283429E+00 ( -6.214eV) + -0.2522268E+00 ( -6.863eV) + -0.2841078E+00 ( -7.731eV) + -0.3143348E+00 ( -8.554eV) + -0.3993009E+00 ( -10.866eV) + + Total PSPW energy : -0.2085232803E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308010E+01 + main loop : 0.128816E+02 + epilogue : 0.387051E-01 + total : 0.160004E+02 + cputime/step: 0.163059E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.995879E-01 0.126061E-02 + dot products : 0.255794E+01 0.323790E-01 + geodesic : 0.230663E+01 0.291978E-01 + ffm_dgemm : 0.420521E+00 0.532304E-02 + fmf_dgemm : 0.181777E+01 0.230097E-01 + m_diagonalize : 0.420523E-01 0.532307E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.279922E+00 0.354331E-02 + local pseudopotentials : 0.566006E-03 0.716463E-05 + non-local pseudopotentials : 0.336696E+01 0.426198E-01 + hartree potentials : 0.126545E-01 0.160184E-03 + ion-ion interaction : 0.118867E+01 0.150465E-01 + structure factors : 0.982277E-01 0.124339E-02 + phase factors : 0.751019E-04 0.950656E-06 + masking and packing : 0.358852E+00 0.454243E-02 + queue fft : 0.374672E+01 0.474268E-01 + queue fft (serial) : 0.198922E+01 0.251800E-01 + queue fft (message passing): 0.143201E+01 0.181267E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995481045706 48.00000000000001 4.5189542944967798E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.944 beta= 97.977 gamma= 88.927 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171131 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217708E+03 -0.74714E-05 0.13597E-02 + 20 -0.2085217843E+03 -0.99142E-07 0.30861E-06 + 30 -0.2085217846E+03 -0.40350E-08 0.57571E-08 + 40 -0.2085217846E+03 -0.87879E-09 0.23718E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217846E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414408180E+02 ( 0.50300E+00/electron) + hartree energy : 0.4603959217E+02 ( 0.95916E+00/electron) + exc-corr energy : -0.5250257172E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020077620E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474611826E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442354459E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3276779723E+01 ( -0.68266E-01/electron) + V_Coul (planewave) : 0.9207918434E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788405951E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362682207E+00 + + orbital energies: + 0.7048544E+00 ( 19.180eV) + 0.6112504E+00 ( 16.633eV) + 0.5779987E+00 ( 15.728eV) + 0.5628629E+00 ( 15.316eV) + 0.5564978E+00 ( 15.143eV) + 0.5464319E+00 ( 14.869eV) + 0.5419077E+00 ( 14.746eV) + 0.5417265E+00 ( 14.741eV) + 0.5286287E+00 ( 14.385eV) + 0.5146360E+00 ( 14.004eV) + 0.5053798E+00 ( 13.752eV) + 0.4961057E+00 ( 13.500eV) + 0.4708950E+00 ( 12.814eV) + 0.4645717E+00 ( 12.642eV) + 0.4639130E+00 ( 12.624eV) + 0.4305377E+00 ( 11.716eV) + 0.4251092E+00 ( 11.568eV) + 0.4184317E+00 ( 11.386eV) + 0.4020844E+00 ( 10.941eV) + 0.3884962E+00 ( 10.572eV) + 0.3606507E+00 ( 9.814eV) + 0.3535010E+00 ( 9.619eV) + 0.3407219E+00 ( 9.272eV) + 0.3263469E+00 ( 8.880eV) + 0.3206196E+00 ( 8.725eV) + 0.3198771E+00 ( 8.704eV) + 0.3159349E+00 ( 8.597eV) + 0.2991059E+00 ( 8.139eV) + 0.2729147E+00 ( 7.426eV) + 0.2340071E+00 ( 6.368eV) + 0.2114459E+00 ( 5.754eV) + 0.2033291E+00 ( 5.533eV) + 0.1847164E+00 ( 5.026eV) + 0.1820816E+00 ( 4.955eV) + 0.1660781E+00 ( 4.519eV) + 0.1529781E+00 ( 4.163eV) + -0.5830301E-01 ( -1.587eV) + -0.9361488E-01 ( -2.547eV) + -0.1143593E+00 ( -3.112eV) + -0.1279206E+00 ( -3.481eV) + -0.1367558E+00 ( -3.721eV) + -0.1422854E+00 ( -3.872eV) + -0.1749729E+00 ( -4.761eV) + -0.2281847E+00 ( -6.209eV) + -0.2522063E+00 ( -6.863eV) + -0.2839306E+00 ( -7.726eV) + -0.3130447E+00 ( -8.518eV) + -0.3990091E+00 ( -10.858eV) + + Total PSPW energy : -0.2085217846E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308932E+01 + main loop : 0.125388E+02 + epilogue : 0.371900E-01 + total : 0.156654E+02 + cputime/step: 0.156736E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.101253E+00 0.126566E-02 + dot products : 0.237821E+01 0.297277E-01 + geodesic : 0.226274E+01 0.282843E-01 + ffm_dgemm : 0.418069E+00 0.522586E-02 + fmf_dgemm : 0.178705E+01 0.223381E-01 + m_diagonalize : 0.413373E-01 0.516716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.284039E+00 0.355049E-02 + local pseudopotentials : 0.550985E-03 0.688732E-05 + non-local pseudopotentials : 0.312916E+01 0.391146E-01 + hartree potentials : 0.123119E-01 0.153899E-03 + ion-ion interaction : 0.118905E+01 0.148631E-01 + structure factors : 0.948632E-01 0.118579E-02 + phase factors : 0.538826E-04 0.673532E-06 + masking and packing : 0.361938E+00 0.452422E-02 + queue fft : 0.375332E+01 0.469165E-01 + queue fft (serial) : 0.202931E+01 0.253664E-01 + queue fft (message passing): 0.140718E+01 0.175898E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:42 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.944 beta= 97.977 gamma= 88.927 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171131 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217909E+03 -0.26669E-07 0.56041E-05 + 20 -0.2085217909E+03 -0.45381E-09 0.15716E-08 + 30 -0.2085217909E+03 -0.28487E-09 0.19437E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217909E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414322978E+02 ( 0.50298E+00/electron) + hartree energy : 0.4603502704E+02 ( 0.95906E+00/electron) + exc-corr energy : -0.5250264572E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020114924E+03 ( -0.96196E+01/ion) + + kinetic (planewave) : 0.1474612364E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442273224E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3276593857E+01 ( -0.68262E-01/electron) + V_Coul (planewave) : 0.9207005409E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788414444E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362740584E+00 + + orbital energies: + 0.7049271E+00 ( 19.182eV) + 0.6112280E+00 ( 16.632eV) + 0.5779641E+00 ( 15.727eV) + 0.5628154E+00 ( 15.315eV) + 0.5564753E+00 ( 15.143eV) + 0.5464638E+00 ( 14.870eV) + 0.5418608E+00 ( 14.745eV) + 0.5416906E+00 ( 14.740eV) + 0.5285993E+00 ( 14.384eV) + 0.5146239E+00 ( 14.004eV) + 0.5053951E+00 ( 13.753eV) + 0.4961121E+00 ( 13.500eV) + 0.4709200E+00 ( 12.814eV) + 0.4645473E+00 ( 12.641eV) + 0.4639111E+00 ( 12.624eV) + 0.4305339E+00 ( 11.716eV) + 0.4250794E+00 ( 11.567eV) + 0.4184489E+00 ( 11.387eV) + 0.4020524E+00 ( 10.940eV) + 0.3885112E+00 ( 10.572eV) + 0.3606475E+00 ( 9.814eV) + 0.3534990E+00 ( 9.619eV) + 0.3407272E+00 ( 9.272eV) + 0.3263633E+00 ( 8.881eV) + 0.3206148E+00 ( 8.724eV) + 0.3198665E+00 ( 8.704eV) + 0.3159029E+00 ( 8.596eV) + 0.2990897E+00 ( 8.139eV) + 0.2728955E+00 ( 7.426eV) + 0.2340116E+00 ( 6.368eV) + 0.2114340E+00 ( 5.753eV) + 0.2033172E+00 ( 5.533eV) + 0.1846955E+00 ( 5.026eV) + 0.1820667E+00 ( 4.954eV) + 0.1660655E+00 ( 4.519eV) + 0.1529682E+00 ( 4.163eV) + -0.5836527E-01 ( -1.588eV) + -0.9360261E-01 ( -2.547eV) + -0.1143679E+00 ( -3.112eV) + -0.1278912E+00 ( -3.480eV) + -0.1367614E+00 ( -3.721eV) + -0.1422958E+00 ( -3.872eV) + -0.1749899E+00 ( -4.762eV) + -0.2281978E+00 ( -6.210eV) + -0.2522117E+00 ( -6.863eV) + -0.2839457E+00 ( -7.727eV) + -0.3130631E+00 ( -8.519eV) + -0.3990172E+00 ( -10.858eV) + + Total PSPW energy : -0.2085217909E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224453E+00 + main loop : 0.819661E+01 + epilogue : 0.386181E-01 + total : 0.845968E+01 + cputime/step: 0.160718E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.644693E-01 0.126410E-02 + dot products : 0.156593E+01 0.307046E-01 + geodesic : 0.142337E+01 0.279092E-01 + ffm_dgemm : 0.250653E+00 0.491477E-02 + fmf_dgemm : 0.108854E+01 0.213439E-01 + m_diagonalize : 0.251038E-01 0.492232E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180604E+00 0.354125E-02 + local pseudopotentials : 0.580072E-03 0.113740E-04 + non-local pseudopotentials : 0.209173E+01 0.410144E-01 + hartree potentials : 0.788260E-02 0.154561E-03 + ion-ion interaction : 0.892623E+00 0.175024E-01 + structure factors : 0.678217E-01 0.132984E-02 + phase factors : 0.660419E-04 0.129494E-05 + masking and packing : 0.229784E+00 0.450558E-02 + queue fft : 0.236424E+01 0.463576E-01 + queue fft (serial) : 0.127934E+01 0.250851E-01 + queue fft (message passing): 0.883569E+00 0.173249E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:51 2011 <<< +warning: line search wanted E= -208.526286 found E= -208.517495 Giving up search, set alpha= 0.02 + + -------- + Step 105 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98263575 5.48333066 3.02876827 + 2 Si 14.0000 4.37151698 6.29500522 6.59538807 + 3 Si 14.0000 1.97169646 10.00297371 3.34396042 + 4 Si 14.0000 3.38245627 1.77536216 6.28019592 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25854498 9.13057682 8.75617787 + 7 Mg 12.0000 4.09560775 2.64775905 0.86797847 + 8 O 8.0000 0.10192419 8.30360087 1.66414394 + 9 O 8.0000 5.25222854 3.47473500 7.96001240 + 10 O 8.0000 3.45226426 7.25854337 3.48824552 + 11 O 8.0000 1.90188847 4.51979251 6.13591082 + 12 O 8.0000 0.60143794 5.80473334 9.55228118 + 13 O 8.0000 4.75271479 5.97360253 0.07187516 + 14 O 8.0000 1.27228364 2.10660202 2.33966485 + 15 O 8.0000 4.08186909 9.67173386 7.28449149 + 16 O 8.0000 4.60517639 11.31088153 3.58733527 + 17 O 8.0000 0.74897634 0.46745434 6.03682107 + 18 O 8.0000 0.14147916 7.68777949 5.65390471 + 19 O 8.0000 5.21267357 4.09055638 3.97025163 + 20 H 1.0000 5.61224210 9.20882019 4.87138620 + 21 H 1.0000 -0.25808937 2.56951568 4.75277014 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.687 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.957 beta= 97.974 gamma= 88.929 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.687 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.957 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64168856 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215642E+03 -0.37868E-06 0.88391E-04 + 20 -0.2085215649E+03 -0.55621E-08 0.17616E-07 + 30 -0.2085215649E+03 -0.91529E-09 0.25449E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085215649E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414037498E+02 ( 0.50292E+00/electron) + hartree energy : 0.4604735965E+02 ( 0.95932E+00/electron) + exc-corr energy : -0.5250331846E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019963108E+03 ( -0.96189E+01/ion) + + kinetic (planewave) : 0.1474650212E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442562589E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3278057642E+01 ( -0.68293E-01/electron) + V_Coul (planewave) : 0.9209471929E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788504897E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362976196E+00 + + orbital energies: + 0.7048278E+00 ( 19.179eV) + 0.6113807E+00 ( 16.637eV) + 0.5779614E+00 ( 15.727eV) + 0.5629062E+00 ( 15.318eV) + 0.5564899E+00 ( 15.143eV) + 0.5465582E+00 ( 14.873eV) + 0.5418333E+00 ( 14.744eV) + 0.5415524E+00 ( 14.737eV) + 0.5285204E+00 ( 14.382eV) + 0.5146098E+00 ( 14.003eV) + 0.5052734E+00 ( 13.749eV) + 0.4961765E+00 ( 13.502eV) + 0.4708451E+00 ( 12.812eV) + 0.4645706E+00 ( 12.642eV) + 0.4637286E+00 ( 12.619eV) + 0.4304058E+00 ( 11.712eV) + 0.4252303E+00 ( 11.571eV) + 0.4183093E+00 ( 11.383eV) + 0.4020715E+00 ( 10.941eV) + 0.3883280E+00 ( 10.567eV) + 0.3605906E+00 ( 9.812eV) + 0.3534891E+00 ( 9.619eV) + 0.3408220E+00 ( 9.274eV) + 0.3262855E+00 ( 8.879eV) + 0.3206010E+00 ( 8.724eV) + 0.3198861E+00 ( 8.705eV) + 0.3158875E+00 ( 8.596eV) + 0.2990466E+00 ( 8.138eV) + 0.2729326E+00 ( 7.427eV) + 0.2339265E+00 ( 6.366eV) + 0.2115772E+00 ( 5.757eV) + 0.2032894E+00 ( 5.532eV) + 0.1848346E+00 ( 5.030eV) + 0.1820873E+00 ( 4.955eV) + 0.1659495E+00 ( 4.516eV) + 0.1527748E+00 ( 4.157eV) + -0.5844034E-01 ( -1.590eV) + -0.9373442E-01 ( -2.551eV) + -0.1143192E+00 ( -3.111eV) + -0.1278792E+00 ( -3.480eV) + -0.1368283E+00 ( -3.723eV) + -0.1422349E+00 ( -3.870eV) + -0.1750696E+00 ( -4.764eV) + -0.2282238E+00 ( -6.210eV) + -0.2522107E+00 ( -6.863eV) + -0.2839731E+00 ( -7.727eV) + -0.3133736E+00 ( -8.527eV) + -0.3990849E+00 ( -10.860eV) + + Total PSPW energy : -0.2085215649E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00336 0.00084 0.00659 ) + 2 Si ( 0.00336 -0.00084 -0.00659 ) + 3 Si ( 0.00249 -0.00443 -0.00118 ) + 4 Si ( -0.00249 0.00443 0.00118 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00353 -0.00238 -0.00173 ) + 7 Mg ( 0.00353 0.00238 0.00173 ) + 8 O ( -0.00169 0.00656 -0.00852 ) + 9 O ( 0.00169 -0.00656 0.00852 ) + 10 O ( 0.00516 0.00160 -0.00810 ) + 11 O ( -0.00516 -0.00160 0.00810 ) + 12 O ( -0.00177 -0.00437 -0.00242 ) + 13 O ( 0.00177 0.00437 0.00242 ) + 14 O ( -0.00259 -0.00032 -0.00019 ) + 15 O ( 0.00259 0.00032 0.00019 ) + 16 O ( -0.00125 -0.00944 0.00126 ) + 17 O ( 0.00125 0.00944 -0.00126 ) + 18 O ( -0.00565 -0.00037 -0.01045 ) + 19 O ( 0.00565 0.00037 0.01045 ) + 20 H ( -0.00173 0.00166 0.00095 ) + 21 H ( 0.00173 -0.00166 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.344147E-01 + |F|/nion = 0.163879E-02 + max|Fatom|= 0.118834E-01 ( 0.611eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00554 -0.00645 0.00915 ) + ( -0.01347 0.00446 -0.01859 ) + ( 0.01340 -0.01656 0.00149 ) + =================================================== + |S| = 0.34044E-01 + pressure = 0.136E-03 au + = 0.400E-01 Mbar + = 0.400E+01 GPa + = 0.395E+05 atm + + + dE/da = -0.00579 + dE/db = 0.00446 + dE/dc = -0.00112 + dE/dalpha = 0.18342 + dE/dbeta = -0.09032 + dE/dgamma = 0.09650 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306026E+01 + main loop : 0.148073E+02 + epilogue : 0.370798E-01 + total : 0.179046E+02 + cputime/step: 0.235036E+00 ( 63 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.104981E+00 0.166637E-02 + dot products : 0.227845E+01 0.361659E-01 + geodesic : 0.186756E+01 0.296439E-01 + ffm_dgemm : 0.313720E+00 0.497969E-02 + fmf_dgemm : 0.137390E+01 0.218079E-01 + m_diagonalize : 0.316298E-01 0.502060E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.223315E+00 0.354469E-02 + local pseudopotentials : 0.447130E-02 0.709730E-04 + non-local pseudopotentials : 0.299505E+01 0.475405E-01 + hartree potentials : 0.997257E-02 0.158295E-03 + ion-ion interaction : 0.184654E+01 0.293101E-01 + structure factors : 0.912383E-01 0.144823E-02 + phase factors : 0.710487E-04 0.112776E-05 + masking and packing : 0.302475E+00 0.480119E-02 + queue fft : 0.297632E+01 0.472432E-01 + queue fft (serial) : 0.158880E+01 0.252190E-01 + queue fft (message passing): 0.112961E+01 0.179304E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 105 -208.52156491 3.8D-03 0.18342 0.04807 0.00011 0.00027 7673.4 + ok ok + + Taking step in negative mode 1 eval=-1.9D+01 grad= 1.8D-01 step=-9.4D-03 + Restricting overall step due to large component. alpha= 0.92 + Restricting overall step due to uphill motion. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982584672517 48.00000000000000 1.7415327482694920E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.130 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.374 0.735 9.619 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.724 b= 10.964 c= 9.745 + alpha= 85.676 beta= 98.021 gamma= 88.892 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64227519 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084989450E+03 -0.10616E-02 0.22117E+00 + - 10 steepest descent iterations performed + 20 -0.2085008721E+03 -0.11347E-04 0.47882E-04 + 30 -0.2085009018E+03 -0.46530E-06 0.11242E-05 + 40 -0.2085009034E+03 -0.24186E-07 0.54768E-07 + 50 -0.2085009035E+03 -0.16949E-08 0.12547E-08 + 60 -0.2085009035E+03 -0.76761E-09 0.65837E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085009035E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2429961812E+02 ( 0.50624E+00/electron) + hartree energy : 0.4584319770E+02 ( 0.95507E+00/electron) + exc-corr energy : -0.5246260368E+02 ( -0.10930E+01/electron) + ion-ion energy : -0.2023261606E+03 ( -0.96346E+01/ion) + + kinetic (planewave) : 0.1472309419E+03 ( 0.30673E+01/electron) + V_local (planewave) : -0.1436098072E+03 ( -0.29919E+01/electron) + V_nl (planewave) : -0.3176471725E+01 ( -0.66176E-01/electron) + V_Coul (planewave) : 0.9168639541E+02 ( 0.19101E+01/electron) + V_xc. (planewave) : -0.6783144031E+02 ( -0.14132E+01/electron) + Virial Coefficient : -0.8349557654E+00 + + orbital energies: + 0.7057633E+00 ( 19.205eV) + 0.6051973E+00 ( 16.468eV) + 0.5803309E+00 ( 15.792eV) + 0.5627456E+00 ( 15.313eV) + 0.5615442E+00 ( 15.281eV) + 0.5513755E+00 ( 15.004eV) + 0.5444729E+00 ( 14.816eV) + 0.5387190E+00 ( 14.659eV) + 0.5341768E+00 ( 14.536eV) + 0.5143378E+00 ( 13.996eV) + 0.5105399E+00 ( 13.893eV) + 0.4919371E+00 ( 13.386eV) + 0.4792288E+00 ( 13.041eV) + 0.4723642E+00 ( 12.854eV) + 0.4606857E+00 ( 12.536eV) + 0.4350607E+00 ( 11.839eV) + 0.4232995E+00 ( 11.519eV) + 0.4215783E+00 ( 11.472eV) + 0.4033875E+00 ( 10.977eV) + 0.3932540E+00 ( 10.701eV) + 0.3633963E+00 ( 9.889eV) + 0.3553507E+00 ( 9.670eV) + 0.3357436E+00 ( 9.136eV) + 0.3290677E+00 ( 8.954eV) + 0.3232333E+00 ( 8.796eV) + 0.3186740E+00 ( 8.672eV) + 0.3151329E+00 ( 8.575eV) + 0.3005739E+00 ( 8.179eV) + 0.2729381E+00 ( 7.427eV) + 0.2373104E+00 ( 6.458eV) + 0.2058147E+00 ( 5.601eV) + 0.2048552E+00 ( 5.574eV) + 0.1813313E+00 ( 4.934eV) + 0.1788599E+00 ( 4.867eV) + 0.1719545E+00 ( 4.679eV) + 0.1602517E+00 ( 4.361eV) + -0.5135258E-01 ( -1.397eV) + -0.8863363E-01 ( -2.412eV) + -0.1157383E+00 ( -3.149eV) + -0.1307515E+00 ( -3.558eV) + -0.1339259E+00 ( -3.644eV) + -0.1463480E+00 ( -3.982eV) + -0.1695742E+00 ( -4.614eV) + -0.2259794E+00 ( -6.149eV) + -0.2526844E+00 ( -6.876eV) + -0.2823814E+00 ( -7.684eV) + -0.3002335E+00 ( -8.170eV) + -0.3970750E+00 ( -10.805eV) + + Total PSPW energy : -0.2085009035E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307598E+01 + main loop : 0.205473E+02 + epilogue : 0.371850E-01 + total : 0.236605E+02 + cputime/step: 0.156850E+00 ( 131 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.162588E+00 0.124113E-02 + dot products : 0.420464E+01 0.320965E-01 + geodesic : 0.351093E+01 0.268010E-01 + ffm_dgemm : 0.759568E+00 0.579823E-02 + fmf_dgemm : 0.275014E+01 0.209935E-01 + m_diagonalize : 0.619183E-01 0.472658E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.463281E+00 0.353650E-02 + local pseudopotentials : 0.606060E-03 0.462641E-05 + non-local pseudopotentials : 0.542554E+01 0.414163E-01 + hartree potentials : 0.195670E-01 0.149367E-03 + ion-ion interaction : 0.177744E+01 0.135682E-01 + structure factors : 0.153830E+00 0.117428E-02 + phase factors : 0.700951E-04 0.535077E-06 + masking and packing : 0.575704E+00 0.439469E-02 + queue fft : 0.613651E+01 0.468436E-01 + queue fft (serial) : 0.329550E+01 0.251565E-01 + queue fft (message passing): 0.231061E+01 0.176382E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:32 2011 <<< + Line search: + step= 0.46 grad=-2.2D-02 hess= 1.4D-01 energy= -208.500904 mode=bracket + new step= 0.08 predicted energy= -208.522375 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.695 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.912 beta= 97.982 gamma= 88.923 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64178309 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085197970E+03 -0.76875E-03 0.15563E+00 + 20 -0.2085212182E+03 -0.10720E-04 0.35989E-04 + 30 -0.2085212443E+03 -0.49610E-06 0.67373E-06 + 40 -0.2085212457E+03 -0.24887E-07 0.38822E-07 + 50 -0.2085212458E+03 -0.18832E-08 0.79517E-09 + 60 -0.2085212458E+03 -0.88573E-09 0.39993E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212458E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416840458E+02 ( 0.50351E+00/electron) + hartree energy : 0.4600388250E+02 ( 0.95841E+00/electron) + exc-corr energy : -0.5249576881E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020651229E+03 ( -0.96221E+01/ion) + + kinetic (planewave) : 0.1474229653E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441251824E+03 ( -0.30026E+01/electron) + V_nl (planewave) : -0.3262019465E+01 ( -0.67959E-01/electron) + V_Coul (planewave) : 0.9200776501E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6787512382E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8360607892E+00 + + orbital energies: + 0.7050014E+00 ( 19.184eV) + 0.6103419E+00 ( 16.608eV) + 0.5782060E+00 ( 15.734eV) + 0.5627370E+00 ( 15.313eV) + 0.5566809E+00 ( 15.148eV) + 0.5453978E+00 ( 14.841eV) + 0.5430877E+00 ( 14.778eV) + 0.5423404E+00 ( 14.758eV) + 0.5293858E+00 ( 14.405eV) + 0.5145882E+00 ( 14.003eV) + 0.5061104E+00 ( 13.772eV) + 0.4956397E+00 ( 13.487eV) + 0.4714718E+00 ( 12.830eV) + 0.4651756E+00 ( 12.658eV) + 0.4644126E+00 ( 12.637eV) + 0.4312976E+00 ( 11.736eV) + 0.4243016E+00 ( 11.546eV) + 0.4193013E+00 ( 11.410eV) + 0.4023566E+00 ( 10.949eV) + 0.3894543E+00 ( 10.598eV) + 0.3611214E+00 ( 9.827eV) + 0.3536526E+00 ( 9.623eV) + 0.3399528E+00 ( 9.251eV) + 0.3266240E+00 ( 8.888eV) + 0.3209585E+00 ( 8.734eV) + 0.3198078E+00 ( 8.702eV) + 0.3161881E+00 ( 8.604eV) + 0.2995444E+00 ( 8.151eV) + 0.2728691E+00 ( 7.425eV) + 0.2344977E+00 ( 6.381eV) + 0.2104677E+00 ( 5.727eV) + 0.2035172E+00 ( 5.538eV) + 0.1839124E+00 ( 5.005eV) + 0.1819169E+00 ( 4.950eV) + 0.1670114E+00 ( 4.545eV) + 0.1543132E+00 ( 4.199eV) + -0.5725114E-01 ( -1.558eV) + -0.9281443E-01 ( -2.526eV) + -0.1147231E+00 ( -3.122eV) + -0.1283273E+00 ( -3.492eV) + -0.1363357E+00 ( -3.710eV) + -0.1425783E+00 ( -3.880eV) + -0.1742274E+00 ( -4.741eV) + -0.2278780E+00 ( -6.201eV) + -0.2522721E+00 ( -6.865eV) + -0.2835989E+00 ( -7.717eV) + -0.3108696E+00 ( -8.459eV) + -0.3985656E+00 ( -10.846eV) + + Total PSPW energy : -0.2085212458E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305143E+01 + main loop : 0.199339E+02 + epilogue : 0.378342E-01 + total : 0.230232E+02 + cputime/step: 0.163393E+00 ( 122 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.152113E+00 0.124683E-02 + dot products : 0.404364E+01 0.331446E-01 + geodesic : 0.395314E+01 0.324028E-01 + ffm_dgemm : 0.634261E+00 0.519886E-02 + fmf_dgemm : 0.281790E+01 0.230976E-01 + m_diagonalize : 0.623486E-01 0.511054E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.430768E+00 0.353089E-02 + local pseudopotentials : 0.570059E-03 0.467261E-05 + non-local pseudopotentials : 0.513907E+01 0.421235E-01 + hartree potentials : 0.198305E-01 0.162545E-03 + ion-ion interaction : 0.177871E+01 0.145796E-01 + structure factors : 0.145656E+00 0.119390E-02 + phase factors : 0.689030E-04 0.564778E-06 + masking and packing : 0.533630E+00 0.437402E-02 + queue fft : 0.568531E+01 0.466009E-01 + queue fft (serial) : 0.307227E+01 0.251825E-01 + queue fft (message passing): 0.213066E+01 0.174644E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.946 beta= 97.976 gamma= 88.928 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171216 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219185E+03 -0.17642E-04 0.33104E-02 + 20 -0.2085219505E+03 -0.23843E-06 0.80660E-06 + 30 -0.2085219511E+03 -0.10238E-07 0.14657E-07 + 40 -0.2085219511E+03 -0.93613E-09 0.69758E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219511E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414741609E+02 ( 0.50307E+00/electron) + hartree energy : 0.4603647169E+02 ( 0.95909E+00/electron) + exc-corr energy : -0.5250148465E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020140504E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474556796E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442235605E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3275006791E+01 ( -0.68229E-01/electron) + V_Coul (planewave) : 0.9207294339E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6788263955E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362394981E+00 + + orbital energies: + 0.7048746E+00 ( 19.181eV) + 0.6111218E+00 ( 16.630eV) + 0.5780152E+00 ( 15.729eV) + 0.5628615E+00 ( 15.316eV) + 0.5565275E+00 ( 15.144eV) + 0.5462500E+00 ( 14.864eV) + 0.5419685E+00 ( 14.748eV) + 0.5419479E+00 ( 14.747eV) + 0.5287385E+00 ( 14.388eV) + 0.5145941E+00 ( 14.003eV) + 0.5054847E+00 ( 13.755eV) + 0.4960515E+00 ( 13.498eV) + 0.4709097E+00 ( 12.814eV) + 0.4645753E+00 ( 12.642eV) + 0.4640924E+00 ( 12.629eV) + 0.4306353E+00 ( 11.718eV) + 0.4249879E+00 ( 11.565eV) + 0.4185602E+00 ( 11.390eV) + 0.4021387E+00 ( 10.943eV) + 0.3886122E+00 ( 10.575eV) + 0.3607312E+00 ( 9.816eV) + 0.3535309E+00 ( 9.620eV) + 0.3406073E+00 ( 9.268eV) + 0.3263679E+00 ( 8.881eV) + 0.3206685E+00 ( 8.726eV) + 0.3198759E+00 ( 8.704eV) + 0.3159788E+00 ( 8.598eV) + 0.2991821E+00 ( 8.141eV) + 0.2729168E+00 ( 7.427eV) + 0.2340708E+00 ( 6.369eV) + 0.2112902E+00 ( 5.750eV) + 0.2033460E+00 ( 5.533eV) + 0.1845939E+00 ( 5.023eV) + 0.1820450E+00 ( 4.954eV) + 0.1662109E+00 ( 4.523eV) + 0.1531585E+00 ( 4.168eV) + -0.5813892E-01 ( -1.582eV) + -0.9349662E-01 ( -2.544eV) + -0.1144230E+00 ( -3.114eV) + -0.1279852E+00 ( -3.483eV) + -0.1367008E+00 ( -3.720eV) + -0.1423041E+00 ( -3.872eV) + -0.1748581E+00 ( -4.758eV) + -0.2281352E+00 ( -6.208eV) + -0.2522212E+00 ( -6.863eV) + -0.2838738E+00 ( -7.725eV) + -0.3127323E+00 ( -8.510eV) + -0.3989448E+00 ( -10.856eV) + + Total PSPW energy : -0.2085219511E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304734E+01 + main loop : 0.133883E+02 + epilogue : 0.376210E-01 + total : 0.164732E+02 + cputime/step: 0.159384E+00 ( 84 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104061E+00 0.123882E-02 + dot products : 0.266635E+01 0.317422E-01 + geodesic : 0.257736E+01 0.306829E-01 + ffm_dgemm : 0.453113E+00 0.539420E-02 + fmf_dgemm : 0.193358E+01 0.230189E-01 + m_diagonalize : 0.451720E-01 0.537762E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296397E+00 0.352853E-02 + local pseudopotentials : 0.553131E-03 0.658489E-05 + non-local pseudopotentials : 0.339633E+01 0.404325E-01 + hartree potentials : 0.133891E-01 0.159394E-03 + ion-ion interaction : 0.118345E+01 0.140887E-01 + structure factors : 0.993013E-01 0.118216E-02 + phase factors : 0.698566E-04 0.831627E-06 + masking and packing : 0.370620E+00 0.441214E-02 + queue fft : 0.388089E+01 0.462011E-01 + queue fft (serial) : 0.210122E+01 0.250145E-01 + queue fft (message passing): 0.144858E+01 0.172451E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:12 2011 <<< +warning: line search wanted E= -208.522375 found E= -208.521246 Backtracked to alpha= 0.02 + + -------- + Step 106 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98130602 5.48491731 3.03136248 + 2 Si 14.0000 4.37261692 6.29547541 6.59260039 + 3 Si 14.0000 1.97274215 10.00085354 3.34339772 + 4 Si 14.0000 3.38118080 1.77953918 6.28056515 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25704586 9.13077335 8.75463445 + 7 Mg 12.0000 4.09687708 2.64961937 0.86932843 + 8 O 8.0000 0.10212245 8.30385119 1.66153493 + 9 O 8.0000 5.25180049 3.47654153 7.96242794 + 10 O 8.0000 3.45564718 7.25843860 3.48392950 + 11 O 8.0000 1.89827576 4.52195412 6.14003337 + 12 O 8.0000 0.59882037 5.80705659 9.55153834 + 13 O 8.0000 4.75510257 5.97333613 0.07242454 + 14 O 8.0000 1.27213764 2.10763240 2.34012451 + 15 O 8.0000 4.08178530 9.67276032 7.28383836 + 16 O 8.0000 4.60447118 11.31073224 3.58668751 + 17 O 8.0000 0.74945176 0.46966048 6.03727536 + 18 O 8.0000 0.14139264 7.68877947 5.65053559 + 19 O 8.0000 5.21253030 4.09161326 3.97342728 + 20 H 1.0000 5.60932285 9.21589882 4.87037188 + 21 H 1.0000 -0.25539991 2.56449390 4.75359099 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.946 beta= 97.976 gamma= 88.928 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:12 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.946 beta= 97.976 gamma= 88.928 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64171216 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085219511E+03 -0.39064E-09 0.37925E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085219511E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414741574E+02 ( 0.50307E+00/electron) + hartree energy : 0.4603647133E+02 ( 0.95909E+00/electron) + exc-corr energy : -0.5250148461E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020140504E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474556794E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442235598E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3275007016E+01 ( -0.68229E-01/electron) + V_Coul (planewave) : 0.9207294266E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6788263950E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362395004E+00 + + orbital energies: + 0.7048746E+00 ( 19.181eV) + 0.6111218E+00 ( 16.630eV) + 0.5780152E+00 ( 15.729eV) + 0.5628615E+00 ( 15.316eV) + 0.5565275E+00 ( 15.144eV) + 0.5462500E+00 ( 14.864eV) + 0.5419685E+00 ( 14.748eV) + 0.5419479E+00 ( 14.747eV) + 0.5287385E+00 ( 14.388eV) + 0.5145941E+00 ( 14.003eV) + 0.5054847E+00 ( 13.755eV) + 0.4960515E+00 ( 13.498eV) + 0.4709097E+00 ( 12.814eV) + 0.4645753E+00 ( 12.642eV) + 0.4640924E+00 ( 12.629eV) + 0.4306353E+00 ( 11.718eV) + 0.4249879E+00 ( 11.565eV) + 0.4185602E+00 ( 11.390eV) + 0.4021387E+00 ( 10.943eV) + 0.3886122E+00 ( 10.575eV) + 0.3607312E+00 ( 9.816eV) + 0.3535309E+00 ( 9.620eV) + 0.3406073E+00 ( 9.268eV) + 0.3263679E+00 ( 8.881eV) + 0.3206684E+00 ( 8.726eV) + 0.3198759E+00 ( 8.704eV) + 0.3159788E+00 ( 8.598eV) + 0.2991821E+00 ( 8.141eV) + 0.2729168E+00 ( 7.427eV) + 0.2340708E+00 ( 6.369eV) + 0.2112901E+00 ( 5.750eV) + 0.2033460E+00 ( 5.533eV) + 0.1845938E+00 ( 5.023eV) + 0.1820450E+00 ( 4.954eV) + 0.1662109E+00 ( 4.523eV) + 0.1531585E+00 ( 4.168eV) + -0.5813889E-01 ( -1.582eV) + -0.9349663E-01 ( -2.544eV) + -0.1144230E+00 ( -3.114eV) + -0.1279852E+00 ( -3.483eV) + -0.1367008E+00 ( -3.720eV) + -0.1423041E+00 ( -3.872eV) + -0.1748581E+00 ( -4.758eV) + -0.2281352E+00 ( -6.208eV) + -0.2522212E+00 ( -6.863eV) + -0.2838738E+00 ( -7.725eV) + -0.3127322E+00 ( -8.510eV) + -0.3989448E+00 ( -10.856eV) + + Total PSPW energy : -0.2085219511E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00288 0.00087 0.00570 ) + 2 Si ( 0.00288 -0.00087 -0.00570 ) + 3 Si ( 0.00205 -0.00398 -0.00107 ) + 4 Si ( -0.00205 0.00398 0.00107 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00307 -0.00241 -0.00193 ) + 7 Mg ( 0.00307 0.00241 0.00193 ) + 8 O ( -0.00145 0.00648 -0.00746 ) + 9 O ( 0.00145 -0.00648 0.00746 ) + 10 O ( 0.00484 0.00076 -0.00732 ) + 11 O ( -0.00484 -0.00076 0.00732 ) + 12 O ( -0.00095 -0.00450 -0.00149 ) + 13 O ( 0.00095 0.00450 0.00149 ) + 14 O ( -0.00230 -0.00040 0.00041 ) + 15 O ( 0.00230 0.00040 -0.00041 ) + 16 O ( -0.00066 -0.00855 0.00182 ) + 17 O ( 0.00066 0.00855 -0.00182 ) + 18 O ( -0.00534 0.00086 -0.00956 ) + 19 O ( 0.00534 -0.00086 0.00956 ) + 20 H ( -0.00169 0.00159 0.00083 ) + 21 H ( 0.00169 -0.00159 -0.00083 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.313598E-01 + |F|/nion = 0.149332E-02 + max|Fatom|= 0.109857E-01 ( 0.565eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00483 -0.00638 0.00901 ) + ( -0.01332 0.00441 -0.01840 ) + ( 0.01327 -0.01641 0.00176 ) + =================================================== + |S| = 0.33603E-01 + pressure = 0.448E-03 au + = 0.132E+00 Mbar + = 0.132E+02 GPa + = 0.130E+06 atm + + + dE/da = -0.00507 + dE/db = 0.00441 + dE/dc = -0.00083 + dE/dalpha = 0.18180 + dE/dbeta = -0.08939 + dE/dgamma = 0.09549 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222431E+00 + main loop : 0.562630E+01 + epilogue : 0.372040E-01 + total : 0.588594E+01 + cputime/step: 0.140658E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.340955E-01 0.852388E-02 + dot products : 0.390366E+00 0.975915E-01 + geodesic : 0.472832E-01 0.118208E-01 + ffm_dgemm : 0.141690E-01 0.354224E-02 + fmf_dgemm : 0.430765E-01 0.107691E-01 + m_diagonalize : 0.250411E-02 0.626028E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.145364E-01 0.363410E-02 + local pseudopotentials : 0.440121E-02 0.110030E-02 + non-local pseudopotentials : 0.618010E+00 0.154503E+00 + hartree potentials : 0.649691E-03 0.162423E-03 + ion-ion interaction : 0.124564E+01 0.311409E+00 + structure factors : 0.314419E-01 0.786048E-02 + phase factors : 0.672340E-04 0.168085E-04 + masking and packing : 0.453608E-01 0.113402E-01 + queue fft : 0.190180E+00 0.475449E-01 + queue fft (serial) : 0.100667E+00 0.251667E-01 + queue fft (message passing): 0.729587E-01 0.182397E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 106 -208.52195114 -3.9D-04 0.18180 0.04512 0.00021 0.00056 7742.4 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+01 grad= 1.8D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974421360494 48.00000000000000 2.5578639505852152E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.134 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.384 0.769 9.615 > + reciprocal: b1=< 0.935 0.000 0.135 > + b2=< -0.011 0.573 -0.047 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.473 beta= 98.075 gamma= 88.861 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64258164 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085008276E+03 -0.14960E-03 0.27327E-01 + 20 -0.2085011022E+03 -0.19441E-05 0.63993E-05 + 30 -0.2085011066E+03 -0.71309E-07 0.11556E-06 + 40 -0.2085011068E+03 -0.32428E-08 0.64366E-08 + 50 -0.2085011068E+03 -0.83850E-09 0.66747E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085011068E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2422713062E+02 ( 0.50473E+00/electron) + hartree energy : 0.4591930574E+02 ( 0.95665E+00/electron) + exc-corr energy : -0.5248890259E+02 ( -0.10935E+01/electron) + ion-ion energy : -0.2021856716E+03 ( -0.96279E+01/ion) + + kinetic (planewave) : 0.1473549472E+03 ( 0.30699E+01/electron) + V_local (planewave) : -0.1438746498E+03 ( -0.29974E+01/electron) + V_nl (planewave) : -0.3226135838E+01 ( -0.67211E-01/electron) + V_Coul (planewave) : 0.9183861148E+02 ( 0.19133E+01/electron) + V_xc. (planewave) : -0.6786564247E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8355865815E+00 + + orbital energies: + 0.7048014E+00 ( 19.179eV) + 0.6093836E+00 ( 16.582eV) + 0.5782630E+00 ( 15.735eV) + 0.5629611E+00 ( 15.319eV) + 0.5588448E+00 ( 15.207eV) + 0.5462884E+00 ( 14.865eV) + 0.5446157E+00 ( 14.820eV) + 0.5439940E+00 ( 14.803eV) + 0.5311906E+00 ( 14.455eV) + 0.5149291E+00 ( 14.012eV) + 0.5072624E+00 ( 13.803eV) + 0.4943221E+00 ( 13.451eV) + 0.4728275E+00 ( 12.866eV) + 0.4673236E+00 ( 12.717eV) + 0.4635060E+00 ( 12.613eV) + 0.4327986E+00 ( 11.777eV) + 0.4238781E+00 ( 11.534eV) + 0.4218992E+00 ( 11.481eV) + 0.4026439E+00 ( 10.957eV) + 0.3913017E+00 ( 10.648eV) + 0.3620362E+00 ( 9.852eV) + 0.3539992E+00 ( 9.633eV) + 0.3388857E+00 ( 9.222eV) + 0.3281229E+00 ( 8.929eV) + 0.3211430E+00 ( 8.739eV) + 0.3193922E+00 ( 8.691eV) + 0.3167824E+00 ( 8.620eV) + 0.2998250E+00 ( 8.159eV) + 0.2734036E+00 ( 7.440eV) + 0.2355454E+00 ( 6.410eV) + 0.2090940E+00 ( 5.690eV) + 0.2040345E+00 ( 5.552eV) + 0.1828343E+00 ( 4.975eV) + 0.1820924E+00 ( 4.955eV) + 0.1684855E+00 ( 4.585eV) + 0.1562161E+00 ( 4.251eV) + -0.5567112E-01 ( -1.515eV) + -0.9102851E-01 ( -2.477eV) + -0.1149111E+00 ( -3.127eV) + -0.1289604E+00 ( -3.509eV) + -0.1356812E+00 ( -3.692eV) + -0.1436464E+00 ( -3.909eV) + -0.1733637E+00 ( -4.718eV) + -0.2271886E+00 ( -6.182eV) + -0.2523961E+00 ( -6.868eV) + -0.2831144E+00 ( -7.704eV) + -0.3073780E+00 ( -8.364eV) + -0.3980224E+00 ( -10.831eV) + + Total PSPW energy : -0.2085011068E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307413E+01 + main loop : 0.158709E+02 + epilogue : 0.364602E-01 + total : 0.189815E+02 + cputime/step: 0.158709E+00 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.125910E+00 0.125910E-02 + dot products : 0.304852E+01 0.304852E-01 + geodesic : 0.301622E+01 0.301622E-01 + ffm_dgemm : 0.522277E+00 0.522277E-02 + fmf_dgemm : 0.231909E+01 0.231909E-01 + m_diagonalize : 0.519450E-01 0.519450E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352699E+00 0.352699E-02 + local pseudopotentials : 0.600100E-03 0.600100E-05 + non-local pseudopotentials : 0.399235E+01 0.399235E-01 + hartree potentials : 0.155747E-01 0.155747E-03 + ion-ion interaction : 0.147955E+01 0.147955E-01 + structure factors : 0.118968E+00 0.118968E-02 + phase factors : 0.579357E-04 0.579357E-06 + masking and packing : 0.448901E+00 0.448901E-02 + queue fft : 0.467464E+01 0.467464E-01 + queue fft (serial) : 0.253866E+01 0.253866E-01 + queue fft (message passing): 0.174231E+01 0.174231E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:37 2011 <<< + Line search: + step= 0.90 grad=-5.1D-03 hess= 3.1D-02 energy= -208.501107 mode=bracket + new step= 0.08 predicted energy= -208.522155 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995599935878 48.00000000000000 4.4000641224783976E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.696 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.903 beta= 97.985 gamma= 88.922 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64178856 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204706E+03 -0.13059E-03 0.22681E-01 + 20 -0.2085207069E+03 -0.16530E-05 0.54352E-05 + 30 -0.2085207106E+03 -0.60557E-07 0.96617E-07 + 40 -0.2085207108E+03 -0.25517E-08 0.51520E-08 + 50 -0.2085207108E+03 -0.95892E-09 0.39566E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085207108E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415428027E+02 ( 0.50321E+00/electron) + hartree energy : 0.4602560996E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250029662E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020301275E+03 ( -0.96205E+01/ion) + + kinetic (planewave) : 0.1474460246E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441919591E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3269962103E+01 ( -0.68124E-01/electron) + V_Coul (planewave) : 0.9205121992E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788104300E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361822210E+00 + + orbital energies: + 0.7048641E+00 ( 19.180eV) + 0.6109779E+00 ( 16.626eV) + 0.5780500E+00 ( 15.730eV) + 0.5628327E+00 ( 15.316eV) + 0.5565681E+00 ( 15.145eV) + 0.5461237E+00 ( 14.861eV) + 0.5422322E+00 ( 14.755eV) + 0.5421570E+00 ( 14.753eV) + 0.5289403E+00 ( 14.393eV) + 0.5146708E+00 ( 14.005eV) + 0.5056374E+00 ( 13.759eV) + 0.4959282E+00 ( 13.495eV) + 0.4711133E+00 ( 12.820eV) + 0.4645778E+00 ( 12.642eV) + 0.4643538E+00 ( 12.636eV) + 0.4308183E+00 ( 11.723eV) + 0.4248532E+00 ( 11.561eV) + 0.4188213E+00 ( 11.397eV) + 0.4021935E+00 ( 10.944eV) + 0.3888715E+00 ( 10.582eV) + 0.3608232E+00 ( 9.819eV) + 0.3534988E+00 ( 9.619eV) + 0.3404598E+00 ( 9.264eV) + 0.3264966E+00 ( 8.884eV) + 0.3207197E+00 ( 8.727eV) + 0.3198473E+00 ( 8.704eV) + 0.3160902E+00 ( 8.601eV) + 0.2992412E+00 ( 8.143eV) + 0.2729130E+00 ( 7.426eV) + 0.2341966E+00 ( 6.373eV) + 0.2111025E+00 ( 5.744eV) + 0.2033984E+00 ( 5.535eV) + 0.1844772E+00 ( 5.020eV) + 0.1820473E+00 ( 4.954eV) + 0.1664254E+00 ( 4.529eV) + 0.1534884E+00 ( 4.177eV) + -0.5792070E-01 ( -1.576eV) + -0.9327163E-01 ( -2.538eV) + -0.1144830E+00 ( -3.115eV) + -0.1280640E+00 ( -3.485eV) + -0.1366115E+00 ( -3.717eV) + -0.1424129E+00 ( -3.875eV) + -0.1747203E+00 ( -4.754eV) + -0.2280550E+00 ( -6.206eV) + -0.2522414E+00 ( -6.864eV) + -0.2837959E+00 ( -7.723eV) + -0.3122431E+00 ( -8.497eV) + -0.3988509E+00 ( -10.853eV) + + Total PSPW energy : -0.2085207108E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305723E+01 + main loop : 0.156377E+02 + epilogue : 0.380530E-01 + total : 0.187330E+02 + cputime/step: 0.159568E+00 ( 98 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.121625E+00 0.124107E-02 + dot products : 0.302964E+01 0.309147E-01 + geodesic : 0.291421E+01 0.297368E-01 + ffm_dgemm : 0.509955E+00 0.520362E-02 + fmf_dgemm : 0.225455E+01 0.230056E-01 + m_diagonalize : 0.508497E-01 0.518874E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345145E+00 0.352189E-02 + local pseudopotentials : 0.559807E-03 0.571231E-05 + non-local pseudopotentials : 0.401035E+01 0.409220E-01 + hartree potentials : 0.155694E-01 0.158872E-03 + ion-ion interaction : 0.148381E+01 0.151409E-01 + structure factors : 0.117842E+00 0.120247E-02 + phase factors : 0.677109E-04 0.690927E-06 + masking and packing : 0.426931E+00 0.435644E-02 + queue fft : 0.452302E+01 0.461533E-01 + queue fft (serial) : 0.245600E+01 0.250612E-01 + queue fft (message passing): 0.168351E+01 0.171787E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.691 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.935 beta= 97.978 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64173123 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085220508E+03 -0.80596E-06 0.12490E-03 + 20 -0.2085220522E+03 -0.10338E-07 0.34834E-07 + 30 -0.2085220523E+03 -0.66626E-09 0.53957E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085220523E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414911730E+02 ( 0.50311E+00/electron) + hartree energy : 0.4603417117E+02 ( 0.95905E+00/electron) + exc-corr energy : -0.5250128241E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020180822E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474546568E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442168272E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3274688422E+01 ( -0.68223E-01/electron) + V_Coul (planewave) : 0.9206834233E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788236618E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362268250E+00 + + orbital energies: + 0.7048719E+00 ( 19.181eV) + 0.6110889E+00 ( 16.629eV) + 0.5780223E+00 ( 15.729eV) + 0.5628555E+00 ( 15.316eV) + 0.5565414E+00 ( 15.144eV) + 0.5462090E+00 ( 14.863eV) + 0.5420224E+00 ( 14.749eV) + 0.5420190E+00 ( 14.749eV) + 0.5287935E+00 ( 14.389eV) + 0.5146049E+00 ( 14.003eV) + 0.5055269E+00 ( 13.756eV) + 0.4960226E+00 ( 13.498eV) + 0.4709236E+00 ( 12.815eV) + 0.4645781E+00 ( 12.642eV) + 0.4641592E+00 ( 12.631eV) + 0.4306843E+00 ( 11.720eV) + 0.4249525E+00 ( 11.564eV) + 0.4186210E+00 ( 11.391eV) + 0.4021449E+00 ( 10.943eV) + 0.3886725E+00 ( 10.576eV) + 0.3607580E+00 ( 9.817eV) + 0.3535262E+00 ( 9.620eV) + 0.3405719E+00 ( 9.268eV) + 0.3264036E+00 ( 8.882eV) + 0.3206703E+00 ( 8.726eV) + 0.3198706E+00 ( 8.704eV) + 0.3160048E+00 ( 8.599eV) + 0.2991996E+00 ( 8.142eV) + 0.2729179E+00 ( 7.427eV) + 0.2341034E+00 ( 6.370eV) + 0.2112393E+00 ( 5.748eV) + 0.2033611E+00 ( 5.534eV) + 0.1845549E+00 ( 5.022eV) + 0.1820478E+00 ( 4.954eV) + 0.1662582E+00 ( 4.524eV) + 0.1532326E+00 ( 4.170eV) + -0.5808014E-01 ( -1.580eV) + -0.9343513E-01 ( -2.543eV) + -0.1144323E+00 ( -3.114eV) + -0.1280001E+00 ( -3.483eV) + -0.1366736E+00 ( -3.719eV) + -0.1423263E+00 ( -3.873eV) + -0.1748202E+00 ( -4.757eV) + -0.2281112E+00 ( -6.207eV) + -0.2522220E+00 ( -6.863eV) + -0.2838517E+00 ( -7.724eV) + -0.3126056E+00 ( -8.506eV) + -0.3989179E+00 ( -10.855eV) + + Total PSPW energy : -0.2085220523E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304755E+01 + main loop : 0.101376E+02 + epilogue : 0.368018E-01 + total : 0.132220E+02 + cputime/step: 0.153600E+00 ( 66 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.822542E-01 0.124628E-02 + dot products : 0.196265E+01 0.297371E-01 + geodesic : 0.190061E+01 0.287971E-01 + ffm_dgemm : 0.331263E+00 0.501914E-02 + fmf_dgemm : 0.142250E+01 0.215531E-01 + m_diagonalize : 0.333614E-01 0.505476E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.232810E+00 0.352742E-02 + local pseudopotentials : 0.572920E-03 0.868060E-05 + non-local pseudopotentials : 0.255549E+01 0.387196E-01 + hartree potentials : 0.101991E-01 0.154531E-03 + ion-ion interaction : 0.887416E+00 0.134457E-01 + structure factors : 0.742602E-01 0.112516E-02 + phase factors : 0.710487E-04 0.107650E-05 + masking and packing : 0.291670E+00 0.441924E-02 + queue fft : 0.301570E+01 0.456924E-01 + queue fft (serial) : 0.165600E+01 0.250909E-01 + queue fft (message passing): 0.110726E+01 0.167766E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:09 2011 <<< +warning: line search wanted E= -208.522155 found E= -208.520711 Backtracked to alpha= 0.02 + + -------- + Step 107 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98096572 5.48568458 3.03181348 + 2 Si 14.0000 4.37262624 6.29661986 6.59196035 + 3 Si 14.0000 1.97283307 10.00095340 3.34324145 + 4 Si 14.0000 3.38075889 1.78135105 6.28053238 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25646870 9.13212022 8.75418178 + 7 Mg 12.0000 4.09712326 2.65018422 0.86959205 + 8 O 8.0000 0.10210776 8.30412823 1.66101581 + 9 O 8.0000 5.25148420 3.47817622 7.96275802 + 10 O 8.0000 3.45621218 7.25895398 3.48303657 + 11 O 8.0000 1.89737978 4.52335047 6.14073726 + 12 O 8.0000 0.59802097 5.80892192 9.55127258 + 13 O 8.0000 4.75557099 5.97338253 0.07250125 + 14 O 8.0000 1.27205915 2.10822657 2.34021184 + 15 O 8.0000 4.08153281 9.67407788 7.28356199 + 16 O 8.0000 4.60425164 11.31131557 3.58651429 + 17 O 8.0000 0.74934032 0.47098888 6.03725954 + 18 O 8.0000 0.14118289 7.68979961 5.64980928 + 19 O 8.0000 5.21240907 4.09250484 3.97396455 + 20 H 1.0000 5.60860561 9.21805220 4.87009430 + 21 H 1.0000 -0.25501365 2.56425224 4.75367953 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.691 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.935 beta= 97.978 gamma= 88.926 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:09 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.691 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.935 beta= 97.978 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64173123 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085220523E+03 -0.32725E-09 0.30887E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085220523E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414911714E+02 ( 0.50311E+00/electron) + hartree energy : 0.4603417101E+02 ( 0.95905E+00/electron) + exc-corr energy : -0.5250128243E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020180822E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474546569E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442168267E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3274688850E+01 ( -0.68223E-01/electron) + V_Coul (planewave) : 0.9206834202E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788236621E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362268263E+00 + + orbital energies: + 0.7048719E+00 ( 19.181eV) + 0.6110889E+00 ( 16.629eV) + 0.5780223E+00 ( 15.729eV) + 0.5628554E+00 ( 15.316eV) + 0.5565414E+00 ( 15.144eV) + 0.5462090E+00 ( 14.863eV) + 0.5420224E+00 ( 14.749eV) + 0.5420190E+00 ( 14.749eV) + 0.5287935E+00 ( 14.389eV) + 0.5146049E+00 ( 14.003eV) + 0.5055269E+00 ( 13.756eV) + 0.4960226E+00 ( 13.498eV) + 0.4709236E+00 ( 12.815eV) + 0.4645781E+00 ( 12.642eV) + 0.4641592E+00 ( 12.631eV) + 0.4306843E+00 ( 11.720eV) + 0.4249525E+00 ( 11.564eV) + 0.4186210E+00 ( 11.391eV) + 0.4021448E+00 ( 10.943eV) + 0.3886725E+00 ( 10.576eV) + 0.3607580E+00 ( 9.817eV) + 0.3535262E+00 ( 9.620eV) + 0.3405719E+00 ( 9.268eV) + 0.3264036E+00 ( 8.882eV) + 0.3206703E+00 ( 8.726eV) + 0.3198706E+00 ( 8.704eV) + 0.3160048E+00 ( 8.599eV) + 0.2991996E+00 ( 8.142eV) + 0.2729179E+00 ( 7.427eV) + 0.2341034E+00 ( 6.370eV) + 0.2112393E+00 ( 5.748eV) + 0.2033611E+00 ( 5.534eV) + 0.1845548E+00 ( 5.022eV) + 0.1820478E+00 ( 4.954eV) + 0.1662582E+00 ( 4.524eV) + 0.1532326E+00 ( 4.170eV) + -0.5808014E-01 ( -1.580eV) + -0.9343515E-01 ( -2.543eV) + -0.1144323E+00 ( -3.114eV) + -0.1280001E+00 ( -3.483eV) + -0.1366736E+00 ( -3.719eV) + -0.1423263E+00 ( -3.873eV) + -0.1748202E+00 ( -4.757eV) + -0.2281112E+00 ( -6.207eV) + -0.2522220E+00 ( -6.863eV) + -0.2838517E+00 ( -7.724eV) + -0.3126056E+00 ( -8.506eV) + -0.3989179E+00 ( -10.855eV) + + Total PSPW energy : -0.2085220523E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00279 0.00086 0.00553 ) + 2 Si ( 0.00279 -0.00086 -0.00553 ) + 3 Si ( 0.00198 -0.00390 -0.00099 ) + 4 Si ( -0.00198 0.00390 0.00099 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00301 -0.00238 -0.00195 ) + 7 Mg ( 0.00301 0.00238 0.00195 ) + 8 O ( -0.00142 0.00643 -0.00727 ) + 9 O ( 0.00142 -0.00643 0.00727 ) + 10 O ( 0.00477 0.00065 -0.00719 ) + 11 O ( -0.00477 -0.00065 0.00719 ) + 12 O ( -0.00082 -0.00448 -0.00133 ) + 13 O ( 0.00082 0.00448 0.00133 ) + 14 O ( -0.00228 -0.00041 0.00049 ) + 15 O ( 0.00228 0.00041 -0.00049 ) + 16 O ( -0.00056 -0.00842 0.00192 ) + 17 O ( 0.00056 0.00842 -0.00192 ) + 18 O ( -0.00529 0.00111 -0.00938 ) + 19 O ( 0.00529 -0.00111 0.00938 ) + 20 H ( -0.00168 0.00160 0.00079 ) + 21 H ( 0.00168 -0.00160 -0.00079 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.308223E-01 + |F|/nion = 0.146773E-02 + max|Fatom|= 0.108246E-01 ( 0.557eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00461 -0.00631 0.00892 ) + ( -0.01314 0.00433 -0.01810 ) + ( 0.01313 -0.01615 0.00174 ) + =================================================== + |S| = 0.33104E-01 + pressure = 0.485E-03 au + = 0.143E+00 Mbar + = 0.143E+02 GPa + = 0.141E+06 atm + + + dE/da = -0.00486 + dE/db = 0.00433 + dE/dc = -0.00082 + dE/dalpha = 0.17884 + dE/dbeta = -0.08850 + dE/dgamma = 0.09427 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223975E+00 + main loop : 0.555295E+01 + epilogue : 0.386200E-01 + total : 0.581555E+01 + cputime/step: 0.138824E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.326984E-01 0.817460E-02 + dot products : 0.340410E+00 0.851026E-01 + geodesic : 0.474570E-01 0.118642E-01 + ffm_dgemm : 0.137649E-01 0.344121E-02 + fmf_dgemm : 0.428121E-01 0.107030E-01 + m_diagonalize : 0.236583E-02 0.591457E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141227E-01 0.353068E-02 + local pseudopotentials : 0.425506E-02 0.106376E-02 + non-local pseudopotentials : 0.543134E+00 0.135784E+00 + hartree potentials : 0.666142E-03 0.166535E-03 + ion-ion interaction : 0.124478E+01 0.311195E+00 + structure factors : 0.306594E-01 0.766486E-02 + phase factors : 0.712872E-04 0.178218E-04 + masking and packing : 0.452473E-01 0.113118E-01 + queue fft : 0.190284E+00 0.475709E-01 + queue fft (serial) : 0.100547E+00 0.251366E-01 + queue fft (message passing): 0.730875E-01 0.182719E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:15 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 107 -208.52205227 -1.0D-04 0.17884 0.04439 0.00005 0.00018 7799.2 + ok ok + + Forcing step in negative mode 1 eval=-3.6D+01 grad= 1.6D-01 step=-9.0D-03 + Limiting step in negative mode 2 eval=-1.8D+00 grad=-2.0D-01 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.96 + Restricting overall step due to uphill motion. alpha= 0.86 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99956128136837 48.00000000000000 4.3871863162792124E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.139 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.399 0.825 9.608 > + reciprocal: b1=< 0.935 0.000 0.136 > + b2=< -0.012 0.573 -0.051 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.144 beta= 98.149 gamma= 88.817 + omega= 708.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64288703 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084730571E+03 -0.36407E-02 0.71200E+00 + - 10 steepest descent iterations performed + 20 -0.2084797543E+03 -0.41378E-04 0.18721E-03 + 30 -0.2084798632E+03 -0.16050E-05 0.50861E-05 + 40 -0.2084798688E+03 -0.82368E-07 0.27016E-06 + 50 -0.2084798690E+03 -0.42185E-08 0.47343E-08 + 60 -0.2084798690E+03 -0.93767E-09 0.26084E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084798690E+03 ( -0.99276E+01/ion) + total orbital energy: 0.2443258290E+02 ( 0.50901E+00/electron) + hartree energy : 0.4582965901E+02 ( 0.95478E+00/electron) + exc-corr energy : -0.5246060565E+02 ( -0.10929E+01/electron) + ion-ion energy : -0.2024504299E+03 ( -0.96405E+01/ion) + + kinetic (planewave) : 0.1472163101E+03 ( 0.30670E+01/electron) + V_local (planewave) : -0.1434763099E+03 ( -0.29891E+01/electron) + V_nl (planewave) : -0.3138492620E+01 ( -0.65385E-01/electron) + V_Coul (planewave) : 0.9165931802E+02 ( 0.19096E+01/electron) + V_xc. (planewave) : -0.6782824268E+02 ( -0.14131E+01/electron) + Virial Coefficient : -0.8340361684E+00 + + orbital energies: + 0.7063672E+00 ( 19.221eV) + 0.6021210E+00 ( 16.385eV) + 0.5841845E+00 ( 15.897eV) + 0.5711197E+00 ( 15.541eV) + 0.5657301E+00 ( 15.394eV) + 0.5578036E+00 ( 15.179eV) + 0.5465745E+00 ( 14.873eV) + 0.5392231E+00 ( 14.673eV) + 0.5328525E+00 ( 14.500eV) + 0.5159713E+00 ( 14.040eV) + 0.5154219E+00 ( 14.025eV) + 0.4889243E+00 ( 13.304eV) + 0.4876186E+00 ( 13.269eV) + 0.4782612E+00 ( 13.014eV) + 0.4586402E+00 ( 12.480eV) + 0.4356451E+00 ( 11.855eV) + 0.4260474E+00 ( 11.593eV) + 0.4234382E+00 ( 11.522eV) + 0.4026396E+00 ( 10.956eV) + 0.3935150E+00 ( 10.708eV) + 0.3647622E+00 ( 9.926eV) + 0.3578127E+00 ( 9.737eV) + 0.3361833E+00 ( 9.148eV) + 0.3322896E+00 ( 9.042eV) + 0.3204670E+00 ( 8.720eV) + 0.3176477E+00 ( 8.644eV) + 0.3126466E+00 ( 8.508eV) + 0.2980698E+00 ( 8.111eV) + 0.2734331E+00 ( 7.441eV) + 0.2402900E+00 ( 6.539eV) + 0.2066619E+00 ( 5.624eV) + 0.2040535E+00 ( 5.553eV) + 0.1818876E+00 ( 4.949eV) + 0.1761072E+00 ( 4.792eV) + 0.1738845E+00 ( 4.732eV) + 0.1627100E+00 ( 4.428eV) + -0.4480650E-01 ( -1.219eV) + -0.8371927E-01 ( -2.278eV) + -0.1145420E+00 ( -3.117eV) + -0.1312104E+00 ( -3.570eV) + -0.1325866E+00 ( -3.608eV) + -0.1522908E+00 ( -4.144eV) + -0.1647067E+00 ( -4.482eV) + -0.2240629E+00 ( -6.097eV) + -0.2528145E+00 ( -6.879eV) + -0.2820218E+00 ( -7.674eV) + -0.2947712E+00 ( -8.021eV) + -0.3971815E+00 ( -10.808eV) + + Total PSPW energy : -0.2084798690E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306359E+01 + main loop : 0.210282E+02 + epilogue : 0.367939E-01 + total : 0.241286E+02 + cputime/step: 0.156927E+00 ( 134 evalulations, 55 linesearches) + + +Time spent doing total step + FFTs : 0.165017E+00 0.123147E-02 + dot products : 0.422866E+01 0.315572E-01 + geodesic : 0.372594E+01 0.278055E-01 + ffm_dgemm : 0.778287E+00 0.580811E-02 + fmf_dgemm : 0.295313E+01 0.220383E-01 + m_diagonalize : 0.644982E-01 0.481330E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.471795E+00 0.352086E-02 + local pseudopotentials : 0.562906E-03 0.420079E-05 + non-local pseudopotentials : 0.551155E+01 0.411309E-01 + hartree potentials : 0.199008E-01 0.148513E-03 + ion-ion interaction : 0.177521E+01 0.132479E-01 + structure factors : 0.154785E+00 0.115511E-02 + phase factors : 0.648499E-04 0.483954E-06 + masking and packing : 0.587885E+00 0.438720E-02 + queue fft : 0.625766E+01 0.466989E-01 + queue fft (serial) : 0.336450E+01 0.251082E-01 + queue fft (message passing): 0.235099E+01 0.175447E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:39 2011 <<< + Line search: + step= 0.86 grad=-2.0D-02 hess= 8.0D-02 energy= -208.479869 mode=bracket + new step= 0.12 predicted energy= -208.523284 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978492504992 48.00000000000002 2.1507495007710986E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.370 0.710 9.622 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.821 beta= 98.003 gamma= 88.910 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64189113 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085111880E+03 -0.26451E-02 0.52596E+00 + - 10 steepest descent iterations performed + 20 -0.2085160609E+03 -0.26970E-04 0.12455E-03 + 30 -0.2085161332E+03 -0.11625E-05 0.30696E-05 + 40 -0.2085161372E+03 -0.62038E-07 0.13928E-06 + 50 -0.2085161374E+03 -0.52977E-08 0.27689E-08 + 60 -0.2085161374E+03 -0.75818E-09 0.26886E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085161374E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2419713593E+02 ( 0.50411E+00/electron) + hartree energy : 0.4597184976E+02 ( 0.95775E+00/electron) + exc-corr energy : -0.5249106509E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2021192214E+03 ( -0.96247E+01/ion) + + kinetic (planewave) : 0.1473879020E+03 ( 0.30706E+01/electron) + V_local (planewave) : -0.1440213459E+03 ( -0.30004E+01/electron) + V_nl (planewave) : -0.3244256782E+01 ( -0.67589E-01/electron) + V_Coul (planewave) : 0.9194369952E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6786886288E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8358268514E+00 + + orbital energies: + 0.7051238E+00 ( 19.188eV) + 0.6096106E+00 ( 16.588eV) + 0.5784402E+00 ( 15.740eV) + 0.5626560E+00 ( 15.311eV) + 0.5570233E+00 ( 15.157eV) + 0.5451098E+00 ( 14.833eV) + 0.5441576E+00 ( 14.807eV) + 0.5432828E+00 ( 14.784eV) + 0.5302200E+00 ( 14.428eV) + 0.5146362E+00 ( 14.004eV) + 0.5068895E+00 ( 13.793eV) + 0.4950720E+00 ( 13.472eV) + 0.4723232E+00 ( 12.853eV) + 0.4664563E+00 ( 12.693eV) + 0.4638872E+00 ( 12.623eV) + 0.4321154E+00 ( 11.759eV) + 0.4235069E+00 ( 11.524eV) + 0.4203565E+00 ( 11.439eV) + 0.4027680E+00 ( 10.960eV) + 0.3905023E+00 ( 10.626eV) + 0.3616636E+00 ( 9.841eV) + 0.3541722E+00 ( 9.638eV) + 0.3392228E+00 ( 9.231eV) + 0.3272158E+00 ( 8.904eV) + 0.3213015E+00 ( 8.743eV) + 0.3196788E+00 ( 8.699eV) + 0.3164133E+00 ( 8.610eV) + 0.2998001E+00 ( 8.158eV) + 0.2728767E+00 ( 7.425eV) + 0.2350541E+00 ( 6.396eV) + 0.2095461E+00 ( 5.702eV) + 0.2037369E+00 ( 5.544eV) + 0.1830888E+00 ( 4.982eV) + 0.1818939E+00 ( 4.950eV) + 0.1679960E+00 ( 4.571eV) + 0.1554469E+00 ( 4.230eV) + -0.5619250E-01 ( -1.529eV) + -0.9189838E-01 ( -2.501eV) + -0.1149481E+00 ( -3.128eV) + -0.1286551E+00 ( -3.501eV) + -0.1358992E+00 ( -3.698eV) + -0.1429248E+00 ( -3.889eV) + -0.1735922E+00 ( -4.724eV) + -0.2275903E+00 ( -6.193eV) + -0.2523508E+00 ( -6.867eV) + -0.2833486E+00 ( -7.710eV) + -0.3090175E+00 ( -8.409eV) + -0.3982596E+00 ( -10.837eV) + + Total PSPW energy : -0.2085161374E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306013E+01 + main loop : 0.208249E+02 + epilogue : 0.370400E-01 + total : 0.239220E+02 + cputime/step: 0.153124E+00 ( 136 evalulations, 56 linesearches) + + +Time spent doing total step + FFTs : 0.166312E+00 0.122288E-02 + dot products : 0.429632E+01 0.315906E-01 + geodesic : 0.357058E+01 0.262543E-01 + ffm_dgemm : 0.785761E+00 0.577766E-02 + fmf_dgemm : 0.276526E+01 0.203328E-01 + m_diagonalize : 0.654061E-01 0.480927E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.480177E+00 0.353072E-02 + local pseudopotentials : 0.563145E-03 0.414077E-05 + non-local pseudopotentials : 0.539270E+01 0.396522E-01 + hartree potentials : 0.198858E-01 0.146219E-03 + ion-ion interaction : 0.178445E+01 0.131210E-01 + structure factors : 0.153989E+00 0.113227E-02 + phase factors : 0.631809E-04 0.464566E-06 + masking and packing : 0.590247E+00 0.434005E-02 + queue fft : 0.626598E+01 0.460734E-01 + queue fft (serial) : 0.339890E+01 0.249919E-01 + queue fft (message passing): 0.232265E+01 0.170783E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.367 0.696 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.907 beta= 97.984 gamma= 88.922 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64177099 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085209028E+03 -0.45755E-04 0.85519E-02 + 20 -0.2085209858E+03 -0.58817E-06 0.19779E-05 + 30 -0.2085209871E+03 -0.22842E-07 0.33144E-07 + 40 -0.2085209872E+03 -0.12825E-08 0.19093E-08 + 50 -0.2085209872E+03 -0.75734E-09 0.31942E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085209872E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416108554E+02 ( 0.50336E+00/electron) + hartree energy : 0.4601779636E+02 ( 0.95870E+00/electron) + exc-corr energy : -0.5249865343E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020445175E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474375576E+03 ( 0.30716E+01/electron) + V_local (planewave) : -0.1441662220E+03 ( -0.30035E+01/electron) + V_nl (planewave) : -0.3266948161E+01 ( -0.68061E-01/electron) + V_Coul (planewave) : 0.9203559271E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6787889457E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8361266564E+00 + + orbital energies: + 0.7049381E+00 ( 19.182eV) + 0.6107168E+00 ( 16.619eV) + 0.5781175E+00 ( 15.732eV) + 0.5628241E+00 ( 15.315eV) + 0.5566215E+00 ( 15.147eV) + 0.5457978E+00 ( 14.852eV) + 0.5426287E+00 ( 14.766eV) + 0.5422751E+00 ( 14.756eV) + 0.5291444E+00 ( 14.399eV) + 0.5146521E+00 ( 14.005eV) + 0.5058562E+00 ( 13.765eV) + 0.4957976E+00 ( 13.491eV) + 0.4712291E+00 ( 12.823eV) + 0.4647196E+00 ( 12.646eV) + 0.4645091E+00 ( 12.640eV) + 0.4310508E+00 ( 11.730eV) + 0.4246043E+00 ( 11.554eV) + 0.4190572E+00 ( 11.403eV) + 0.4022743E+00 ( 10.947eV) + 0.3891313E+00 ( 10.589eV) + 0.3609611E+00 ( 9.822eV) + 0.3535966E+00 ( 9.622eV) + 0.3402423E+00 ( 9.259eV) + 0.3265661E+00 ( 8.886eV) + 0.3208217E+00 ( 8.730eV) + 0.3198396E+00 ( 8.703eV) + 0.3161652E+00 ( 8.603eV) + 0.2993554E+00 ( 8.146eV) + 0.2729018E+00 ( 7.426eV) + 0.2343377E+00 ( 6.377eV) + 0.2108126E+00 ( 5.737eV) + 0.2034497E+00 ( 5.536eV) + 0.1842171E+00 ( 5.013eV) + 0.1819960E+00 ( 4.952eV) + 0.1666993E+00 ( 4.536eV) + 0.1538462E+00 ( 4.186eV) + -0.5759481E-01 ( -1.567eV) + -0.9303786E-01 ( -2.532eV) + -0.1145853E+00 ( -3.118eV) + -0.1281676E+00 ( -3.488eV) + -0.1364811E+00 ( -3.714eV) + -0.1424527E+00 ( -3.876eV) + -0.1745091E+00 ( -4.749eV) + -0.2279854E+00 ( -6.204eV) + -0.2522611E+00 ( -6.864eV) + -0.2837117E+00 ( -7.720eV) + -0.3116878E+00 ( -8.482eV) + -0.3987367E+00 ( -10.850eV) + + Total PSPW energy : -0.2085209872E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304869E+01 + main loop : 0.155711E+02 + epilogue : 0.366988E-01 + total : 0.186565E+02 + cputime/step: 0.163906E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118313E+00 0.124540E-02 + dot products : 0.308228E+01 0.324450E-01 + geodesic : 0.295982E+01 0.311560E-01 + ffm_dgemm : 0.491468E+00 0.517334E-02 + fmf_dgemm : 0.219021E+01 0.230548E-01 + m_diagonalize : 0.491645E-01 0.517521E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334822E+00 0.352444E-02 + local pseudopotentials : 0.560045E-03 0.589521E-05 + non-local pseudopotentials : 0.401497E+01 0.422628E-01 + hartree potentials : 0.153210E-01 0.161274E-03 + ion-ion interaction : 0.147938E+01 0.155724E-01 + structure factors : 0.117946E+00 0.124154E-02 + phase factors : 0.689030E-04 0.725294E-06 + masking and packing : 0.417076E+00 0.439027E-02 + queue fft : 0.443742E+01 0.467097E-01 + queue fft (serial) : 0.238765E+01 0.251331E-01 + queue fft (message passing): 0.166937E+01 0.175723E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.686 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.964 beta= 97.972 gamma= 88.930 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64169161 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085254034E+03 -0.21087E-04 0.38048E-02 + 20 -0.2085254414E+03 -0.27107E-06 0.91010E-06 + 30 -0.2085254420E+03 -0.10369E-07 0.16962E-07 + 40 -0.2085254421E+03 -0.78499E-09 0.83912E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085254421E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413700732E+02 ( 0.50285E+00/electron) + hartree energy : 0.4605366671E+02 ( 0.95945E+00/electron) + exc-corr energy : -0.5250444723E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019908891E+03 ( -0.96186E+01/ion) + + kinetic (planewave) : 0.1474777251E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442759929E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3285504679E+01 ( -0.68448E-01/electron) + V_Coul (planewave) : 0.9210733342E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6788655362E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363345562E+00 + + orbital energies: + 0.7047762E+00 ( 19.178eV) + 0.6114916E+00 ( 16.640eV) + 0.5781032E+00 ( 15.731eV) + 0.5628988E+00 ( 15.317eV) + 0.5564964E+00 ( 15.143eV) + 0.5466790E+00 ( 14.876eV) + 0.5418024E+00 ( 14.743eV) + 0.5411143E+00 ( 14.725eV) + 0.5282906E+00 ( 14.376eV) + 0.5146899E+00 ( 14.006eV) + 0.5051493E+00 ( 13.746eV) + 0.4962416E+00 ( 13.504eV) + 0.4708965E+00 ( 12.814eV) + 0.4645939E+00 ( 12.642eV) + 0.4633912E+00 ( 12.610eV) + 0.4302500E+00 ( 11.708eV) + 0.4252073E+00 ( 11.571eV) + 0.4182066E+00 ( 11.380eV) + 0.4020573E+00 ( 10.941eV) + 0.3879918E+00 ( 10.558eV) + 0.3604481E+00 ( 9.808eV) + 0.3534024E+00 ( 9.617eV) + 0.3409377E+00 ( 9.277eV) + 0.3263553E+00 ( 8.881eV) + 0.3205344E+00 ( 8.722eV) + 0.3199274E+00 ( 8.706eV) + 0.3157433E+00 ( 8.592eV) + 0.2990407E+00 ( 8.137eV) + 0.2729051E+00 ( 7.426eV) + 0.2338763E+00 ( 6.364eV) + 0.2117062E+00 ( 5.761eV) + 0.2032725E+00 ( 5.531eV) + 0.1849421E+00 ( 5.033eV) + 0.1821450E+00 ( 4.956eV) + 0.1657634E+00 ( 4.511eV) + 0.1527186E+00 ( 4.156eV) + -0.5851478E-01 ( -1.592eV) + -0.9389819E-01 ( -2.555eV) + -0.1142197E+00 ( -3.108eV) + -0.1278493E+00 ( -3.479eV) + -0.1368275E+00 ( -3.723eV) + -0.1422258E+00 ( -3.870eV) + -0.1750797E+00 ( -4.764eV) + -0.2282190E+00 ( -6.210eV) + -0.2521767E+00 ( -6.862eV) + -0.2839729E+00 ( -7.727eV) + -0.3134781E+00 ( -8.530eV) + -0.3990811E+00 ( -10.860eV) + + Total PSPW energy : -0.2085254421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304679E+01 + main loop : 0.135130E+02 + epilogue : 0.373700E-01 + total : 0.165971E+02 + cputime/step: 0.153557E+00 ( 88 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.108147E+00 0.122894E-02 + dot products : 0.267260E+01 0.303705E-01 + geodesic : 0.256409E+01 0.291373E-01 + ffm_dgemm : 0.444512E+00 0.505128E-02 + fmf_dgemm : 0.187684E+01 0.213277E-01 + m_diagonalize : 0.449033E-01 0.510265E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.310696E+00 0.353063E-02 + local pseudopotentials : 0.576973E-03 0.655651E-05 + non-local pseudopotentials : 0.336899E+01 0.382840E-01 + hartree potentials : 0.136995E-01 0.155676E-03 + ion-ion interaction : 0.118364E+01 0.134505E-01 + structure factors : 0.990140E-01 0.112516E-02 + phase factors : 0.619888E-04 0.704419E-06 + masking and packing : 0.381607E+00 0.433645E-02 + queue fft : 0.401547E+01 0.456304E-01 + queue fft (serial) : 0.220399E+01 0.250454E-01 + queue fft (message passing): 0.146944E+01 0.166982E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995951311990 48.00000000000000 4.0486880102719169E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.676 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.021 beta= 97.960 gamma= 88.938 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64161280 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085222119E+03 -0.18590E-04 0.37880E-02 + 20 -0.2085222456E+03 -0.24524E-06 0.80299E-06 + 30 -0.2085222462E+03 -0.97198E-08 0.14564E-07 + 40 -0.2085222462E+03 -0.87790E-09 0.67659E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085222462E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2411281626E+02 ( 0.50235E+00/electron) + hartree energy : 0.4608433503E+02 ( 0.96009E+00/electron) + exc-corr energy : -0.5250891327E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019342516E+03 ( -0.96159E+01/ion) + + kinetic (planewave) : 0.1474968972E+03 ( 0.30729E+01/electron) + V_local (planewave) : -0.1443709412E+03 ( -0.30077E+01/electron) + V_nl (planewave) : -0.3289372403E+01 ( -0.68529E-01/electron) + V_Coul (planewave) : 0.9216867006E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6789243738E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8365198407E+00 + + orbital energies: + 0.7046482E+00 ( 19.175eV) + 0.6122120E+00 ( 16.659eV) + 0.5779741E+00 ( 15.728eV) + 0.5629399E+00 ( 15.318eV) + 0.5563871E+00 ( 15.140eV) + 0.5475847E+00 ( 14.901eV) + 0.5412446E+00 ( 14.728eV) + 0.5398384E+00 ( 14.690eV) + 0.5275858E+00 ( 14.356eV) + 0.5146574E+00 ( 14.005eV) + 0.5044590E+00 ( 13.727eV) + 0.4966107E+00 ( 13.514eV) + 0.4710949E+00 ( 12.819eV) + 0.4643942E+00 ( 12.637eV) + 0.4622325E+00 ( 12.578eV) + 0.4294456E+00 ( 11.686eV) + 0.4259844E+00 ( 11.592eV) + 0.4173108E+00 ( 11.356eV) + 0.4018161E+00 ( 10.934eV) + 0.3870862E+00 ( 10.533eV) + 0.3599775E+00 ( 9.796eV) + 0.3532761E+00 ( 9.613eV) + 0.3417103E+00 ( 9.298eV) + 0.3260393E+00 ( 8.872eV) + 0.3204073E+00 ( 8.719eV) + 0.3198907E+00 ( 8.705eV) + 0.3153301E+00 ( 8.581eV) + 0.2986773E+00 ( 8.127eV) + 0.2729348E+00 ( 7.427eV) + 0.2333882E+00 ( 6.351eV) + 0.2126611E+00 ( 5.787eV) + 0.2030784E+00 ( 5.526eV) + 0.1857444E+00 ( 5.054eV) + 0.1822457E+00 ( 4.959eV) + 0.1649077E+00 ( 4.487eV) + 0.1515069E+00 ( 4.123eV) + -0.5954422E-01 ( -1.620eV) + -0.9479355E-01 ( -2.579eV) + -0.1138975E+00 ( -3.099eV) + -0.1275859E+00 ( -3.472eV) + -0.1372617E+00 ( -3.735eV) + -0.1421311E+00 ( -3.868eV) + -0.1757201E+00 ( -4.782eV) + -0.2285030E+00 ( -6.218eV) + -0.2521544E+00 ( -6.862eV) + -0.2843136E+00 ( -7.737eV) + -0.3154355E+00 ( -8.584eV) + -0.3995337E+00 ( -10.872eV) + + Total PSPW energy : -0.2085222462E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306003E+01 + main loop : 0.140859E+02 + epilogue : 0.369248E-01 + total : 0.171829E+02 + cputime/step: 0.158269E+00 ( 89 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.110859E+00 0.124561E-02 + dot products : 0.282268E+01 0.317155E-01 + geodesic : 0.250897E+01 0.281906E-01 + ffm_dgemm : 0.453768E+00 0.509851E-02 + fmf_dgemm : 0.198024E+01 0.222499E-01 + m_diagonalize : 0.449479E-01 0.505032E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.314006E+00 0.352815E-02 + local pseudopotentials : 0.576973E-03 0.648284E-05 + non-local pseudopotentials : 0.373915E+01 0.420129E-01 + hartree potentials : 0.140452E-01 0.157812E-03 + ion-ion interaction : 0.118267E+01 0.132884E-01 + structure factors : 0.103424E+00 0.116206E-02 + phase factors : 0.722408E-04 0.811695E-06 + masking and packing : 0.396530E+00 0.445539E-02 + queue fft : 0.416823E+01 0.468341E-01 + queue fft (serial) : 0.222407E+01 0.249896E-01 + queue fft (message passing): 0.158386E+01 0.177961E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:55 2011 <<< +warning: line search wanted E= -208.523284 found E= -208.516137 Flipped sign to alpha=-0.03 + + -------- + Step 108 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98315199 5.48249498 3.02767721 + 2 Si 14.0000 4.37147173 6.29459312 6.59660946 + 3 Si 14.0000 1.97142101 10.00365216 3.34415107 + 4 Si 14.0000 3.38320272 1.77343594 6.28013560 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25933815 9.13018818 8.75698790 + 7 Mg 12.0000 4.09528558 2.64689993 0.86729878 + 8 O 8.0000 0.10183180 8.30320344 1.66521190 + 9 O 8.0000 5.25279193 3.47388466 7.95907477 + 10 O 8.0000 3.45107371 7.25859280 3.49032947 + 11 O 8.0000 1.90355002 4.51849530 6.13395720 + 12 O 8.0000 0.60242679 5.80338276 9.55222576 + 13 O 8.0000 4.75219694 5.97370534 0.07206091 + 14 O 8.0000 1.27234954 2.10598374 2.33911252 + 15 O 8.0000 4.08227419 9.67110436 7.28517415 + 16 O 8.0000 4.60569399 11.31055363 3.58749561 + 17 O 8.0000 0.74892974 0.46653447 6.03679106 + 18 O 8.0000 0.14177010 7.68695818 5.65528250 + 19 O 8.0000 5.21285363 4.09012993 3.96900417 + 20 H 1.0000 5.61360412 9.20570788 4.87195436 + 21 H 1.0000 -0.25898039 2.57138022 4.75233232 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.686 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.964 beta= 97.972 gamma= 88.930 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.686 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.964 beta= 97.972 gamma= 88.930 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64169161 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085254040E+03 -0.20512E-04 0.37881E-02 + 20 -0.2085254414E+03 -0.26909E-06 0.89716E-06 + 30 -0.2085254420E+03 -0.10153E-07 0.15837E-07 + 40 -0.2085254421E+03 -0.80279E-09 0.72405E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085254421E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413700981E+02 ( 0.50285E+00/electron) + hartree energy : 0.4605367004E+02 ( 0.95945E+00/electron) + exc-corr energy : -0.5250444934E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019908891E+03 ( -0.96186E+01/ion) + + kinetic (planewave) : 0.1474777604E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442759827E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3285551405E+01 ( -0.68449E-01/electron) + V_Coul (planewave) : 0.9210734009E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6788655657E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363345785E+00 + + orbital energies: + 0.7047764E+00 ( 19.178eV) + 0.6114917E+00 ( 16.640eV) + 0.5781039E+00 ( 15.731eV) + 0.5628987E+00 ( 15.317eV) + 0.5564962E+00 ( 15.143eV) + 0.5466784E+00 ( 14.876eV) + 0.5418023E+00 ( 14.743eV) + 0.5411144E+00 ( 14.725eV) + 0.5282905E+00 ( 14.376eV) + 0.5146905E+00 ( 14.006eV) + 0.5051492E+00 ( 13.746eV) + 0.4962418E+00 ( 13.504eV) + 0.4708965E+00 ( 12.814eV) + 0.4645941E+00 ( 12.642eV) + 0.4633915E+00 ( 12.610eV) + 0.4302500E+00 ( 11.708eV) + 0.4252081E+00 ( 11.571eV) + 0.4182066E+00 ( 11.380eV) + 0.4020568E+00 ( 10.941eV) + 0.3879916E+00 ( 10.558eV) + 0.3604483E+00 ( 9.808eV) + 0.3534028E+00 ( 9.617eV) + 0.3409380E+00 ( 9.277eV) + 0.3263551E+00 ( 8.881eV) + 0.3205346E+00 ( 8.722eV) + 0.3199277E+00 ( 8.706eV) + 0.3157431E+00 ( 8.592eV) + 0.2990404E+00 ( 8.137eV) + 0.2729053E+00 ( 7.426eV) + 0.2338760E+00 ( 6.364eV) + 0.2117063E+00 ( 5.761eV) + 0.2032725E+00 ( 5.531eV) + 0.1849417E+00 ( 5.033eV) + 0.1821451E+00 ( 4.956eV) + 0.1657634E+00 ( 4.511eV) + 0.1527185E+00 ( 4.156eV) + -0.5851493E-01 ( -1.592eV) + -0.9389892E-01 ( -2.555eV) + -0.1142186E+00 ( -3.108eV) + -0.1278501E+00 ( -3.479eV) + -0.1368269E+00 ( -3.723eV) + -0.1422263E+00 ( -3.870eV) + -0.1750793E+00 ( -4.764eV) + -0.2282189E+00 ( -6.210eV) + -0.2521770E+00 ( -6.862eV) + -0.2839727E+00 ( -7.727eV) + -0.3134786E+00 ( -8.530eV) + -0.3990810E+00 ( -10.860eV) + + Total PSPW energy : -0.2085254421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00350 0.00092 0.00689 ) + 2 Si ( 0.00350 -0.00092 -0.00689 ) + 3 Si ( 0.00238 -0.00487 -0.00032 ) + 4 Si ( -0.00238 0.00487 0.00032 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00369 -0.00247 -0.00163 ) + 7 Mg ( 0.00369 0.00247 0.00163 ) + 8 O ( -0.00212 0.00640 -0.00811 ) + 9 O ( 0.00212 -0.00640 0.00811 ) + 10 O ( 0.00590 0.00277 -0.01086 ) + 11 O ( -0.00590 -0.00277 0.01086 ) + 12 O ( -0.00171 -0.00419 -0.00256 ) + 13 O ( 0.00171 0.00419 0.00256 ) + 14 O ( -0.00296 -0.00074 0.00053 ) + 15 O ( 0.00296 0.00074 -0.00053 ) + 16 O ( 0.00012 -0.00753 -0.00380 ) + 17 O ( -0.00012 0.00753 0.00380 ) + 18 O ( -0.00743 -0.00273 -0.00583 ) + 19 O ( 0.00743 0.00273 0.00583 ) + 20 H ( -0.00177 0.00166 0.00112 ) + 21 H ( 0.00177 -0.00166 -0.00112 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.345200E-01 + |F|/nion = 0.164381E-02 + max|Fatom|= 0.126644E-01 ( 0.651eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00527 -0.00670 0.00973 ) + ( -0.01371 0.00452 -0.01803 ) + ( 0.01398 -0.01600 0.00020 ) + =================================================== + |S| = 0.33945E-01 + pressure = -.183E-03 au + = -.537E-01 Mbar + = -.537E+01 GPa + = -.530E+05 atm + + + dE/da = -0.00552 + dE/db = 0.00452 + dE/dc = -0.00244 + dE/dalpha = 0.17720 + dE/dbeta = -0.09418 + dE/dgamma = 0.09839 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304851E+01 + main loop : 0.180107E+02 + epilogue : 0.381811E-01 + total : 0.210974E+02 + cputime/step: 0.209427E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.133259E+00 0.154952E-02 + dot products : 0.288912E+01 0.335944E-01 + geodesic : 0.239838E+01 0.278881E-01 + ffm_dgemm : 0.446325E+00 0.518982E-02 + fmf_dgemm : 0.188264E+01 0.218912E-01 + m_diagonalize : 0.446386E-01 0.519054E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303691E+00 0.353130E-02 + local pseudopotentials : 0.422668E-02 0.491475E-04 + non-local pseudopotentials : 0.379442E+01 0.441211E-01 + hartree potentials : 0.136232E-01 0.158410E-03 + ion-ion interaction : 0.213390E+01 0.248128E-01 + structure factors : 0.116074E+00 0.134970E-02 + phase factors : 0.681877E-04 0.792880E-06 + masking and packing : 0.392674E+00 0.456597E-02 + queue fft : 0.396722E+01 0.461304E-01 + queue fft (serial) : 0.215664E+01 0.250773E-01 + queue fft (message passing): 0.146828E+01 0.170730E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 108 -208.52544205 -3.4D-03 0.17720 0.04779 0.00034 0.00089 7920.8 + ok ok + + Forcing step in negative mode 1 eval=-2.9D+01 grad= 1.7D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969851367623 48.00000000000001 3.0148632377091644E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.135 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.388 0.777 9.614 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.426 beta= 98.094 gamma= 88.850 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64269682 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085004683E+03 -0.52221E-03 0.10089E+00 + 20 -0.2085014238E+03 -0.69630E-05 0.23348E-04 + 30 -0.2085014398E+03 -0.26527E-06 0.45109E-06 + 40 -0.2085014405E+03 -0.12033E-07 0.25908E-07 + 50 -0.2085014406E+03 -0.81316E-09 0.44295E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085014406E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2426764011E+02 ( 0.50558E+00/electron) + hartree energy : 0.4590701982E+02 ( 0.95640E+00/electron) + exc-corr energy : -0.5248099380E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.2022363330E+03 ( -0.96303E+01/ion) + + kinetic (planewave) : 0.1473178516E+03 ( 0.30691E+01/electron) + V_local (planewave) : -0.1437965645E+03 ( -0.29958E+01/electron) + V_nl (planewave) : -0.3212420717E+01 ( -0.66925E-01/electron) + V_Coul (planewave) : 0.9181403963E+02 ( 0.19128E+01/electron) + V_xc. (planewave) : -0.6785526593E+02 ( -0.14137E+01/electron) + Virial Coefficient : -0.8352702008E+00 + + orbital energies: + 0.7050511E+00 ( 19.186eV) + 0.6081110E+00 ( 16.548eV) + 0.5787004E+00 ( 15.747eV) + 0.5632282E+00 ( 15.326eV) + 0.5598441E+00 ( 15.234eV) + 0.5490193E+00 ( 14.940eV) + 0.5452922E+00 ( 14.838eV) + 0.5420697E+00 ( 14.751eV) + 0.5325933E+00 ( 14.493eV) + 0.5147310E+00 ( 14.007eV) + 0.5086977E+00 ( 13.842eV) + 0.4930430E+00 ( 13.416eV) + 0.4753762E+00 ( 12.936eV) + 0.4694753E+00 ( 12.775eV) + 0.4618853E+00 ( 12.569eV) + 0.4339001E+00 ( 11.807eV) + 0.4232784E+00 ( 11.518eV) + 0.4228605E+00 ( 11.507eV) + 0.4030507E+00 ( 10.968eV) + 0.3925618E+00 ( 10.682eV) + 0.3627407E+00 ( 9.871eV) + 0.3544558E+00 ( 9.645eV) + 0.3375202E+00 ( 9.184eV) + 0.3287367E+00 ( 8.945eV) + 0.3219482E+00 ( 8.761eV) + 0.3190268E+00 ( 8.681eV) + 0.3166518E+00 ( 8.617eV) + 0.3000634E+00 ( 8.165eV) + 0.2733714E+00 ( 7.439eV) + 0.2364210E+00 ( 6.433eV) + 0.2075292E+00 ( 5.647eV) + 0.2043994E+00 ( 5.562eV) + 0.1818907E+00 ( 4.950eV) + 0.1811849E+00 ( 4.930eV) + 0.1701248E+00 ( 4.629eV) + 0.1581206E+00 ( 4.303eV) + -0.5360267E-01 ( -1.459eV) + -0.8947114E-01 ( -2.435eV) + -0.1152362E+00 ( -3.136eV) + -0.1298619E+00 ( -3.534eV) + -0.1348690E+00 ( -3.670eV) + -0.1443118E+00 ( -3.927eV) + -0.1721131E+00 ( -4.683eV) + -0.2266221E+00 ( -6.167eV) + -0.2525283E+00 ( -6.872eV) + -0.2826098E+00 ( -7.690eV) + -0.3043309E+00 ( -8.281eV) + -0.3975779E+00 ( -10.819eV) + + Total PSPW energy : -0.2085014406E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305886E+01 + main loop : 0.175859E+02 + epilogue : 0.370810E-01 + total : 0.206819E+02 + cputime/step: 0.158432E+00 ( 111 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.137219E+00 0.123621E-02 + dot products : 0.357957E+01 0.322484E-01 + geodesic : 0.346049E+01 0.311756E-01 + ffm_dgemm : 0.579616E+00 0.522177E-02 + fmf_dgemm : 0.250261E+01 0.225460E-01 + m_diagonalize : 0.576646E-01 0.519501E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.391666E+00 0.352853E-02 + local pseudopotentials : 0.564814E-03 0.508841E-05 + non-local pseudopotentials : 0.446417E+01 0.402178E-01 + hartree potentials : 0.177741E-01 0.160127E-03 + ion-ion interaction : 0.147902E+01 0.133245E-01 + structure factors : 0.128361E+00 0.115640E-02 + phase factors : 0.660419E-04 0.594972E-06 + masking and packing : 0.483785E+00 0.435842E-02 + queue fft : 0.515109E+01 0.464062E-01 + queue fft (serial) : 0.278583E+01 0.250976E-01 + queue fft (message passing): 0.192614E+01 0.173526E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:37 2011 <<< + Line search: + step= 1.00 grad=-8.0D-03 hess= 3.2D-02 energy= -208.501441 mode=bracket + new step= 0.12 predicted energy= -208.525939 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992223039057 48.00000000000001 7.7769609433175901E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.897 beta= 97.987 gamma= 88.920 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64181421 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085199428E+03 -0.41018E-03 0.77399E-01 + 20 -0.2085206930E+03 -0.52866E-05 0.17954E-04 + 30 -0.2085207052E+03 -0.20649E-06 0.32829E-06 + 40 -0.2085207058E+03 -0.92430E-08 0.17541E-07 + 50 -0.2085207058E+03 -0.90959E-09 0.30699E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085207058E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415346524E+02 ( 0.50320E+00/electron) + hartree energy : 0.4602928297E+02 ( 0.95894E+00/electron) + exc-corr energy : -0.5250052704E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020257032E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474472832E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442005158E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3270525940E+01 ( -0.68136E-01/electron) + V_Coul (planewave) : 0.9205856594E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788134218E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361891470E+00 + + orbital energies: + 0.7048350E+00 ( 19.180eV) + 0.6110399E+00 ( 16.627eV) + 0.5780068E+00 ( 15.728eV) + 0.5628420E+00 ( 15.316eV) + 0.5565754E+00 ( 15.145eV) + 0.5461887E+00 ( 14.863eV) + 0.5421895E+00 ( 14.754eV) + 0.5421717E+00 ( 14.753eV) + 0.5289249E+00 ( 14.393eV) + 0.5146568E+00 ( 14.005eV) + 0.5055991E+00 ( 13.758eV) + 0.4959197E+00 ( 13.495eV) + 0.4710980E+00 ( 12.819eV) + 0.4645972E+00 ( 12.642eV) + 0.4642927E+00 ( 12.634eV) + 0.4307853E+00 ( 11.722eV) + 0.4248920E+00 ( 11.562eV) + 0.4188043E+00 ( 11.396eV) + 0.4021914E+00 ( 10.944eV) + 0.3888430E+00 ( 10.581eV) + 0.3608073E+00 ( 9.818eV) + 0.3534589E+00 ( 9.618eV) + 0.3404935E+00 ( 9.265eV) + 0.3264939E+00 ( 8.884eV) + 0.3207000E+00 ( 8.727eV) + 0.3198339E+00 ( 8.703eV) + 0.3161013E+00 ( 8.602eV) + 0.2992110E+00 ( 8.142eV) + 0.2729118E+00 ( 7.426eV) + 0.2341770E+00 ( 6.372eV) + 0.2111403E+00 ( 5.745eV) + 0.2033889E+00 ( 5.535eV) + 0.1845066E+00 ( 5.021eV) + 0.1820549E+00 ( 4.954eV) + 0.1663961E+00 ( 4.528eV) + 0.1534489E+00 ( 4.176eV) + -0.5795324E-01 ( -1.577eV) + -0.9327936E-01 ( -2.538eV) + -0.1144778E+00 ( -3.115eV) + -0.1280697E+00 ( -3.485eV) + -0.1366329E+00 ( -3.718eV) + -0.1423950E+00 ( -3.875eV) + -0.1747657E+00 ( -4.756eV) + -0.2280593E+00 ( -6.206eV) + -0.2522427E+00 ( -6.864eV) + -0.2837895E+00 ( -7.722eV) + -0.3123131E+00 ( -8.499eV) + -0.3988669E+00 ( -10.854eV) + + Total PSPW energy : -0.2085207058E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305841E+01 + main loop : 0.171229E+02 + epilogue : 0.371370E-01 + total : 0.202184E+02 + cputime/step: 0.155663E+00 ( 110 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.135043E+00 0.122766E-02 + dot products : 0.332182E+01 0.301984E-01 + geodesic : 0.338267E+01 0.307515E-01 + ffm_dgemm : 0.564191E+00 0.512901E-02 + fmf_dgemm : 0.249143E+01 0.226494E-01 + m_diagonalize : 0.554414E-01 0.504013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.387609E+00 0.352372E-02 + local pseudopotentials : 0.580072E-03 0.527339E-05 + non-local pseudopotentials : 0.425350E+01 0.386682E-01 + hartree potentials : 0.172687E-01 0.156988E-03 + ion-ion interaction : 0.147931E+01 0.134483E-01 + structure factors : 0.121991E+00 0.110901E-02 + phase factors : 0.717640E-04 0.652400E-06 + masking and packing : 0.475828E+00 0.432571E-02 + queue fft : 0.505104E+01 0.459185E-01 + queue fft (serial) : 0.276680E+01 0.251528E-01 + queue fft (message passing): 0.186235E+01 0.169304E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.947 beta= 97.976 gamma= 88.928 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172219 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216342E+03 -0.50436E-05 0.88408E-03 + 20 -0.2085216434E+03 -0.64861E-07 0.22222E-06 + 30 -0.2085216435E+03 -0.24510E-08 0.38459E-08 + 40 -0.2085216435E+03 -0.78016E-09 0.98037E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216435E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414120267E+02 ( 0.50294E+00/electron) + hartree energy : 0.4604474042E+02 ( 0.95927E+00/electron) + exc-corr energy : -0.5250290759E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019997020E+03 ( -0.96190E+01/ion) + + kinetic (planewave) : 0.1474630198E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442492524E+03 ( -0.30052E+01/electron) + V_nl (planewave) : -0.3277541802E+01 ( -0.68282E-01/electron) + V_Coul (planewave) : 0.9208948083E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788450383E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362897851E+00 + + orbital energies: + 0.7048108E+00 ( 19.179eV) + 0.6113513E+00 ( 16.636eV) + 0.5779554E+00 ( 15.727eV) + 0.5628759E+00 ( 15.317eV) + 0.5564946E+00 ( 15.143eV) + 0.5465374E+00 ( 14.872eV) + 0.5418534E+00 ( 14.745eV) + 0.5415968E+00 ( 14.738eV) + 0.5285563E+00 ( 14.383eV) + 0.5146011E+00 ( 14.003eV) + 0.5052920E+00 ( 13.750eV) + 0.4961542E+00 ( 13.501eV) + 0.4708622E+00 ( 12.813eV) + 0.4645908E+00 ( 12.642eV) + 0.4637689E+00 ( 12.620eV) + 0.4304243E+00 ( 11.713eV) + 0.4252098E+00 ( 11.571eV) + 0.4183429E+00 ( 11.384eV) + 0.4020715E+00 ( 10.941eV) + 0.3883729E+00 ( 10.568eV) + 0.3606070E+00 ( 9.813eV) + 0.3534520E+00 ( 9.618eV) + 0.3407952E+00 ( 9.274eV) + 0.3263031E+00 ( 8.879eV) + 0.3205981E+00 ( 8.724eV) + 0.3198731E+00 ( 8.704eV) + 0.3158931E+00 ( 8.596eV) + 0.2990729E+00 ( 8.138eV) + 0.2729261E+00 ( 7.427eV) + 0.2339431E+00 ( 6.366eV) + 0.2115475E+00 ( 5.757eV) + 0.2032993E+00 ( 5.532eV) + 0.1848161E+00 ( 5.029eV) + 0.1820858E+00 ( 4.955eV) + 0.1659721E+00 ( 4.516eV) + 0.1528369E+00 ( 4.159eV) + -0.5842083E-01 ( -1.590eV) + -0.9370729E-01 ( -2.550eV) + -0.1143324E+00 ( -3.111eV) + -0.1279021E+00 ( -3.480eV) + -0.1368177E+00 ( -3.723eV) + -0.1422701E+00 ( -3.871eV) + -0.1750446E+00 ( -4.763eV) + -0.2281992E+00 ( -6.210eV) + -0.2522069E+00 ( -6.863eV) + -0.2839494E+00 ( -7.727eV) + -0.3132382E+00 ( -8.524eV) + -0.3990538E+00 ( -10.859eV) + + Total PSPW energy : -0.2085216435E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304487E+01 + main loop : 0.123590E+02 + epilogue : 0.375879E-01 + total : 0.154414E+02 + cputime/step: 0.160506E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.960481E-01 0.124738E-02 + dot products : 0.243273E+01 0.315939E-01 + geodesic : 0.232245E+01 0.301616E-01 + ffm_dgemm : 0.402672E+00 0.522950E-02 + fmf_dgemm : 0.173448E+01 0.225257E-01 + m_diagonalize : 0.401044E-01 0.520836E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271234E+00 0.352252E-02 + local pseudopotentials : 0.559092E-03 0.726093E-05 + non-local pseudopotentials : 0.312848E+01 0.406296E-01 + hartree potentials : 0.121558E-01 0.157867E-03 + ion-ion interaction : 0.118251E+01 0.153573E-01 + structure factors : 0.951293E-01 0.123544E-02 + phase factors : 0.660419E-04 0.857688E-06 + masking and packing : 0.341655E+00 0.443708E-02 + queue fft : 0.357118E+01 0.463789E-01 + queue fft (serial) : 0.192275E+01 0.249708E-01 + queue fft (message passing): 0.134249E+01 0.174349E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.683 9.625 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.980 beta= 97.968 gamma= 88.933 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64166108 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085251840E+03 -0.24652E-05 0.39876E-03 + 20 -0.2085251884E+03 -0.31711E-07 0.10310E-06 + 30 -0.2085251885E+03 -0.10536E-08 0.23906E-08 + 40 -0.2085251885E+03 -0.89126E-09 0.67520E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085251885E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2413294800E+02 ( 0.50277E+00/electron) + hartree energy : 0.4605846527E+02 ( 0.95955E+00/electron) + exc-corr energy : -0.5250513701E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019820035E+03 ( -0.96182E+01/ion) + + kinetic (planewave) : 0.1474812372E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442911810E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3286569444E+01 ( -0.68470E-01/electron) + V_Coul (planewave) : 0.9211693053E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6788746926E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363659780E+00 + + orbital energies: + 0.7047651E+00 ( 19.178eV) + 0.6115929E+00 ( 16.642eV) + 0.5780911E+00 ( 15.731eV) + 0.5629096E+00 ( 15.318eV) + 0.5564720E+00 ( 15.142eV) + 0.5468076E+00 ( 14.880eV) + 0.5416912E+00 ( 14.740eV) + 0.5409106E+00 ( 14.719eV) + 0.5281623E+00 ( 14.372eV) + 0.5146838E+00 ( 14.005eV) + 0.5050444E+00 ( 13.743eV) + 0.4963145E+00 ( 13.506eV) + 0.4708929E+00 ( 12.814eV) + 0.4645698E+00 ( 12.642eV) + 0.4632136E+00 ( 12.605eV) + 0.4301223E+00 ( 11.704eV) + 0.4253214E+00 ( 11.574eV) + 0.4180585E+00 ( 11.376eV) + 0.4020256E+00 ( 10.940eV) + 0.3878386E+00 ( 10.554eV) + 0.3603737E+00 ( 9.806eV) + 0.3533976E+00 ( 9.617eV) + 0.3410352E+00 ( 9.280eV) + 0.3262898E+00 ( 8.879eV) + 0.3205175E+00 ( 8.722eV) + 0.3199341E+00 ( 8.706eV) + 0.3156708E+00 ( 8.590eV) + 0.2989886E+00 ( 8.136eV) + 0.2729081E+00 ( 7.426eV) + 0.2337975E+00 ( 6.362eV) + 0.2118500E+00 ( 5.765eV) + 0.2032415E+00 ( 5.531eV) + 0.1850588E+00 ( 5.036eV) + 0.1821544E+00 ( 4.957eV) + 0.1656299E+00 ( 4.507eV) + 0.1525226E+00 ( 4.150eV) + -0.5867649E-01 ( -1.597eV) + -0.9404871E-01 ( -2.559eV) + -0.1141730E+00 ( -3.107eV) + -0.1278022E+00 ( -3.478eV) + -0.1368943E+00 ( -3.725eV) + -0.1421959E+00 ( -3.869eV) + -0.1751758E+00 ( -4.767eV) + -0.2282692E+00 ( -6.212eV) + -0.2521705E+00 ( -6.862eV) + -0.2840306E+00 ( -7.729eV) + -0.3137970E+00 ( -8.539eV) + -0.3991504E+00 ( -10.862eV) + + Total PSPW energy : -0.2085251885E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304388E+01 + main loop : 0.113542E+02 + epilogue : 0.384541E-01 + total : 0.144366E+02 + cputime/step: 0.159919E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.887916E-01 0.125059E-02 + dot products : 0.224127E+01 0.315672E-01 + geodesic : 0.207169E+01 0.291787E-01 + ffm_dgemm : 0.362316E+00 0.510304E-02 + fmf_dgemm : 0.152864E+01 0.215302E-01 + m_diagonalize : 0.367110E-01 0.517056E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250218E+00 0.352419E-02 + local pseudopotentials : 0.567198E-03 0.798870E-05 + non-local pseudopotentials : 0.285528E+01 0.402153E-01 + hartree potentials : 0.110955E-01 0.156275E-03 + ion-ion interaction : 0.118259E+01 0.166562E-01 + structure factors : 0.908477E-01 0.127955E-02 + phase factors : 0.669956E-04 0.943600E-06 + masking and packing : 0.315840E+00 0.444844E-02 + queue fft : 0.326679E+01 0.460111E-01 + queue fft (serial) : 0.177291E+01 0.249706E-01 + queue fft (message passing): 0.121122E+01 0.170595E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995489245414 48.00000000000000 4.5107545858513731E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.947 beta= 97.976 gamma= 88.928 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172219 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216422E+03 -0.20893E-05 0.39351E-03 + 20 -0.2085216459E+03 -0.26104E-07 0.84935E-07 + 30 -0.2085216460E+03 -0.10323E-08 0.18120E-08 + 40 -0.2085216460E+03 -0.66294E-09 0.56270E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216460E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414104168E+02 ( 0.50294E+00/electron) + hartree energy : 0.4604369247E+02 ( 0.95924E+00/electron) + exc-corr energy : -0.5250290417E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020005898E+03 ( -0.96191E+01/ion) + + kinetic (planewave) : 0.1474629850E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442472875E+03 ( -0.30052E+01/electron) + V_nl (planewave) : -0.3277541972E+01 ( -0.68282E-01/electron) + V_Coul (planewave) : 0.9208738494E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788449878E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362908382E+00 + + orbital energies: + 0.7048250E+00 ( 19.179eV) + 0.6113392E+00 ( 16.636eV) + 0.5779539E+00 ( 15.727eV) + 0.5628662E+00 ( 15.316eV) + 0.5564885E+00 ( 15.143eV) + 0.5465424E+00 ( 14.872eV) + 0.5418440E+00 ( 14.744eV) + 0.5415862E+00 ( 14.737eV) + 0.5285500E+00 ( 14.383eV) + 0.5146084E+00 ( 14.003eV) + 0.5052947E+00 ( 13.750eV) + 0.4961515E+00 ( 13.501eV) + 0.4708786E+00 ( 12.813eV) + 0.4645839E+00 ( 12.642eV) + 0.4637705E+00 ( 12.620eV) + 0.4304261E+00 ( 11.713eV) + 0.4251946E+00 ( 11.570eV) + 0.4183403E+00 ( 11.384eV) + 0.4020660E+00 ( 10.941eV) + 0.3883821E+00 ( 10.568eV) + 0.3606028E+00 ( 9.813eV) + 0.3534545E+00 ( 9.618eV) + 0.3407943E+00 ( 9.274eV) + 0.3263075E+00 ( 8.879eV) + 0.3205954E+00 ( 8.724eV) + 0.3198714E+00 ( 8.704eV) + 0.3158861E+00 ( 8.596eV) + 0.2990736E+00 ( 8.138eV) + 0.2729149E+00 ( 7.426eV) + 0.2339450E+00 ( 6.366eV) + 0.2115460E+00 ( 5.757eV) + 0.2032973E+00 ( 5.532eV) + 0.1848067E+00 ( 5.029eV) + 0.1820842E+00 ( 4.955eV) + 0.1659696E+00 ( 4.516eV) + 0.1528428E+00 ( 4.159eV) + -0.5843034E-01 ( -1.590eV) + -0.9370455E-01 ( -2.550eV) + -0.1143358E+00 ( -3.111eV) + -0.1278982E+00 ( -3.480eV) + -0.1368174E+00 ( -3.723eV) + -0.1422728E+00 ( -3.871eV) + -0.1750515E+00 ( -4.763eV) + -0.2282037E+00 ( -6.210eV) + -0.2522034E+00 ( -6.863eV) + -0.2839595E+00 ( -7.727eV) + -0.3132329E+00 ( -8.524eV) + -0.3990535E+00 ( -10.859eV) + + Total PSPW energy : -0.2085216460E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306212E+01 + main loop : 0.110251E+02 + epilogue : 0.356519E-01 + total : 0.141229E+02 + cputime/step: 0.151029E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.906825E-01 0.124223E-02 + dot products : 0.201210E+01 0.275630E-01 + geodesic : 0.193788E+01 0.265463E-01 + ffm_dgemm : 0.362078E+00 0.495998E-02 + fmf_dgemm : 0.154452E+01 0.211578E-01 + m_diagonalize : 0.363383E-01 0.497785E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257297E+00 0.352462E-02 + local pseudopotentials : 0.596046E-03 0.816502E-05 + non-local pseudopotentials : 0.270171E+01 0.370097E-01 + hartree potentials : 0.106843E-01 0.146360E-03 + ion-ion interaction : 0.118473E+01 0.162292E-01 + structure factors : 0.883183E-01 0.120984E-02 + phase factors : 0.808239E-04 0.110718E-05 + masking and packing : 0.317430E+00 0.434835E-02 + queue fft : 0.329489E+01 0.451355E-01 + queue fft (serial) : 0.182756E+01 0.250351E-01 + queue fft (message passing): 0.119557E+01 0.163777E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:41 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.689 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.947 beta= 97.976 gamma= 88.928 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64172219 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216505E+03 -0.13176E-07 0.24490E-05 + 20 -0.2085216506E+03 -0.87294E-09 0.85650E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216506E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414075336E+02 ( 0.50293E+00/electron) + hartree energy : 0.4604163022E+02 ( 0.95920E+00/electron) + exc-corr energy : -0.5250289505E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020023637E+03 ( -0.96192E+01/ion) + + kinetic (planewave) : 0.1474628286E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442434496E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3277400949E+01 ( -0.68279E-01/electron) + V_Coul (planewave) : 0.9208326043E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788448510E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362926197E+00 + + orbital energies: + 0.7048495E+00 ( 19.180eV) + 0.6113155E+00 ( 16.635eV) + 0.5779501E+00 ( 15.727eV) + 0.5628470E+00 ( 15.316eV) + 0.5564769E+00 ( 15.143eV) + 0.5465535E+00 ( 14.873eV) + 0.5418258E+00 ( 14.744eV) + 0.5415648E+00 ( 14.737eV) + 0.5285377E+00 ( 14.382eV) + 0.5146232E+00 ( 14.004eV) + 0.5053007E+00 ( 13.750eV) + 0.4961464E+00 ( 13.501eV) + 0.4709120E+00 ( 12.814eV) + 0.4645704E+00 ( 12.642eV) + 0.4637738E+00 ( 12.620eV) + 0.4304309E+00 ( 11.713eV) + 0.4251640E+00 ( 11.569eV) + 0.4183354E+00 ( 11.384eV) + 0.4020556E+00 ( 10.941eV) + 0.3884013E+00 ( 10.569eV) + 0.3605950E+00 ( 9.812eV) + 0.3534600E+00 ( 9.618eV) + 0.3407922E+00 ( 9.274eV) + 0.3263173E+00 ( 8.880eV) + 0.3205901E+00 ( 8.724eV) + 0.3198683E+00 ( 8.704eV) + 0.3158735E+00 ( 8.595eV) + 0.2990752E+00 ( 8.138eV) + 0.2728927E+00 ( 7.426eV) + 0.2339497E+00 ( 6.366eV) + 0.2115431E+00 ( 5.756eV) + 0.2032946E+00 ( 5.532eV) + 0.1847887E+00 ( 5.028eV) + 0.1820817E+00 ( 4.955eV) + 0.1659652E+00 ( 4.516eV) + 0.1528541E+00 ( 4.159eV) + -0.5844976E-01 ( -1.591eV) + -0.9369721E-01 ( -2.550eV) + -0.1143431E+00 ( -3.111eV) + -0.1278892E+00 ( -3.480eV) + -0.1368166E+00 ( -3.723eV) + -0.1422770E+00 ( -3.872eV) + -0.1750643E+00 ( -4.764eV) + -0.2282117E+00 ( -6.210eV) + -0.2521955E+00 ( -6.863eV) + -0.2839791E+00 ( -7.728eV) + -0.3132231E+00 ( -8.523eV) + -0.3990526E+00 ( -10.859eV) + + Total PSPW energy : -0.2085216506E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223789E+00 + main loop : 0.570474E+01 + epilogue : 0.373449E-01 + total : 0.596588E+01 + cputime/step: 0.150125E+00 ( 38 evalulations, 17 linesearches) + + +Time spent doing total step + FFTs : 0.490937E-01 0.129194E-02 + dot products : 0.101372E+01 0.266768E-01 + geodesic : 0.106953E+01 0.281455E-01 + ffm_dgemm : 0.203187E+00 0.534703E-02 + fmf_dgemm : 0.827062E+00 0.217648E-01 + m_diagonalize : 0.201595E-01 0.530513E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.134120E+00 0.352949E-02 + local pseudopotentials : 0.554085E-03 0.145812E-04 + non-local pseudopotentials : 0.128770E+01 0.338868E-01 + hartree potentials : 0.546193E-02 0.143735E-03 + ion-ion interaction : 0.591971E+00 0.155782E-01 + structure factors : 0.433741E-01 0.114142E-02 + phase factors : 0.658035E-04 0.173167E-05 + masking and packing : 0.177295E+00 0.466566E-02 + queue fft : 0.172190E+01 0.453131E-01 + queue fft (serial) : 0.966231E+00 0.254271E-01 + queue fft (message passing): 0.617024E+00 0.162375E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:47 2011 <<< +warning: line search wanted E= -208.525939 found E= -208.520706 Giving up search, set alpha= 0.02 + + -------- + Step 109 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98274920 5.48322839 3.02831898 + 2 Si 14.0000 4.37158981 6.29538070 6.59581519 + 3 Si 14.0000 1.97160039 10.00341679 3.34398697 + 4 Si 14.0000 3.38273861 1.77519230 6.28014719 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25873846 9.13107382 8.75644472 + 7 Mg 12.0000 4.09560054 2.64753527 0.86768945 + 8 O 8.0000 0.10185580 8.30344703 1.66453351 + 9 O 8.0000 5.25248321 3.47516206 7.95960066 + 10 O 8.0000 3.45190134 7.25887113 3.48915419 + 11 O 8.0000 1.90243767 4.51973796 6.13497998 + 12 O 8.0000 0.60157268 5.80490499 9.55199067 + 13 O 8.0000 4.75276632 5.97370410 0.07214350 + 14 O 8.0000 1.27228800 2.10653628 2.33928534 + 15 O 8.0000 4.08205100 9.67207281 7.28484883 + 16 O 8.0000 4.60544557 11.31093579 3.58733312 + 17 O 8.0000 0.74889343 0.46767330 6.03680104 + 18 O 8.0000 0.14158300 7.68778493 5.65438538 + 19 O 8.0000 5.21275601 4.09082416 3.96974879 + 20 H 1.0000 5.61269037 9.20807211 4.87162270 + 21 H 1.0000 -0.25835136 2.57053698 4.75251147 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.687 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.955 beta= 97.974 gamma= 88.929 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.687 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.955 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170689 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215185E+03 -0.10830E-06 0.26103E-04 + 20 -0.2085215187E+03 -0.15236E-08 0.50286E-08 + 30 -0.2085215187E+03 -0.87302E-09 0.20714E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085215187E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413919453E+02 ( 0.50290E+00/electron) + hartree energy : 0.4604711696E+02 ( 0.95931E+00/electron) + exc-corr energy : -0.5250324920E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019953046E+03 ( -0.96188E+01/ion) + + kinetic (planewave) : 0.1474647510E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442567634E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3278069372E+01 ( -0.68293E-01/electron) + V_Coul (planewave) : 0.9209423392E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788495756E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363053247E+00 + + orbital energies: + 0.7048049E+00 ( 19.179eV) + 0.6114018E+00 ( 16.637eV) + 0.5779491E+00 ( 15.727eV) + 0.5628816E+00 ( 15.317eV) + 0.5564804E+00 ( 15.143eV) + 0.5466020E+00 ( 14.874eV) + 0.5417977E+00 ( 14.743eV) + 0.5414957E+00 ( 14.735eV) + 0.5284925E+00 ( 14.381eV) + 0.5145981E+00 ( 14.003eV) + 0.5052391E+00 ( 13.748eV) + 0.4961914E+00 ( 13.502eV) + 0.4708558E+00 ( 12.813eV) + 0.4645826E+00 ( 12.642eV) + 0.4636811E+00 ( 12.618eV) + 0.4303613E+00 ( 11.711eV) + 0.4252660E+00 ( 11.572eV) + 0.4182687E+00 ( 11.382eV) + 0.4020559E+00 ( 10.941eV) + 0.3882973E+00 ( 10.566eV) + 0.3605708E+00 ( 9.812eV) + 0.3534495E+00 ( 9.618eV) + 0.3408445E+00 ( 9.275eV) + 0.3262697E+00 ( 8.878eV) + 0.3205899E+00 ( 8.724eV) + 0.3198777E+00 ( 8.704eV) + 0.3158581E+00 ( 8.595eV) + 0.2990473E+00 ( 8.138eV) + 0.2729277E+00 ( 7.427eV) + 0.2339036E+00 ( 6.365eV) + 0.2116192E+00 ( 5.758eV) + 0.2032840E+00 ( 5.532eV) + 0.1848743E+00 ( 5.031eV) + 0.1820904E+00 ( 4.955eV) + 0.1659060E+00 ( 4.515eV) + 0.1527401E+00 ( 4.156eV) + -0.5850102E-01 ( -1.592eV) + -0.9378249E-01 ( -2.552eV) + -0.1143096E+00 ( -3.111eV) + -0.1278783E+00 ( -3.480eV) + -0.1368508E+00 ( -3.724eV) + -0.1422541E+00 ( -3.871eV) + -0.1750929E+00 ( -4.765eV) + -0.2282245E+00 ( -6.210eV) + -0.2522035E+00 ( -6.863eV) + -0.2839776E+00 ( -7.727eV) + -0.3133963E+00 ( -8.528eV) + -0.3990874E+00 ( -10.860eV) + + Total PSPW energy : -0.2085215187E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00332 0.00086 0.00670 ) + 2 Si ( 0.00332 -0.00086 -0.00670 ) + 3 Si ( 0.00252 -0.00448 -0.00115 ) + 4 Si ( -0.00252 0.00448 0.00115 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00356 -0.00242 -0.00173 ) + 7 Mg ( 0.00356 0.00242 0.00173 ) + 8 O ( -0.00167 0.00672 -0.00864 ) + 9 O ( 0.00167 -0.00672 0.00864 ) + 10 O ( 0.00506 0.00164 -0.00833 ) + 11 O ( -0.00506 -0.00164 0.00833 ) + 12 O ( -0.00167 -0.00428 -0.00229 ) + 13 O ( 0.00167 0.00428 0.00229 ) + 14 O ( -0.00261 -0.00037 -0.00011 ) + 15 O ( 0.00261 0.00037 0.00011 ) + 16 O ( -0.00136 -0.00940 0.00125 ) + 17 O ( 0.00136 0.00940 -0.00125 ) + 18 O ( -0.00571 -0.00035 -0.01059 ) + 19 O ( 0.00571 0.00035 0.01059 ) + 20 H ( -0.00170 0.00169 0.00095 ) + 21 H ( 0.00170 -0.00169 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.347258E-01 + |F|/nion = 0.165361E-02 + max|Fatom|= 0.120354E-01 ( 0.619eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00541 -0.00644 0.00915 ) + ( -0.01344 0.00442 -0.01850 ) + ( 0.01340 -0.01648 0.00145 ) + =================================================== + |S| = 0.33908E-01 + pressure = 0.153E-03 au + = 0.451E-01 Mbar + = 0.451E+01 GPa + = 0.445E+05 atm + + + dE/da = -0.00566 + dE/db = 0.00442 + dE/dc = -0.00115 + dE/dalpha = 0.18249 + dE/dbeta = -0.09027 + dE/dgamma = 0.09629 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304441E+01 + main loop : 0.129907E+02 + epilogue : 0.364051E-01 + total : 0.160715E+02 + cputime/step: 0.249821E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.913050E-01 0.175587E-02 + dot products : 0.183692E+01 0.353254E-01 + geodesic : 0.152089E+01 0.292480E-01 + ffm_dgemm : 0.261571E+00 0.503021E-02 + fmf_dgemm : 0.112687E+01 0.216705E-01 + m_diagonalize : 0.267928E-01 0.515245E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183332E+00 0.352561E-02 + local pseudopotentials : 0.444198E-02 0.854226E-04 + non-local pseudopotentials : 0.243056E+01 0.467415E-01 + hartree potentials : 0.796342E-02 0.153143E-03 + ion-ion interaction : 0.183594E+01 0.353066E-01 + structure factors : 0.831726E-01 0.159947E-02 + phase factors : 0.710487E-04 0.136632E-05 + masking and packing : 0.253336E+00 0.487184E-02 + queue fft : 0.242558E+01 0.466458E-01 + queue fft (serial) : 0.130356E+01 0.250685E-01 + queue fft (message passing): 0.914051E+00 0.175779E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 109 -208.52151870 3.9D-03 0.18249 0.04831 0.00006 0.00015 8027.8 + ok ok + + Forcing step in negative mode 1 eval=-6.0D+01 grad= 1.8D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.1D+01 grad= 2.2D-01 step=-1.9D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982590466776 48.00000000000001 1.7409533224110874E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.130 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.378 0.731 9.619 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.964 c= 9.745 + alpha= 85.695 beta= 98.046 gamma= 88.888 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64219486 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085055250E+03 -0.67018E-04 0.12617E-01 + 20 -0.2085056446E+03 -0.83331E-06 0.27869E-05 + 30 -0.2085056464E+03 -0.28572E-07 0.47842E-07 + 40 -0.2085056465E+03 -0.11787E-08 0.24748E-08 + 50 -0.2085056465E+03 -0.79787E-09 0.34784E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:22:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085056465E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2418045576E+02 ( 0.50376E+00/electron) + hartree energy : 0.4595772191E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5249544035E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2021073146E+03 ( -0.96242E+01/ion) + + kinetic (planewave) : 0.1473940996E+03 ( 0.30707E+01/electron) + V_local (planewave) : -0.1440112960E+03 ( -0.30002E+01/electron) + V_nl (planewave) : -0.3243417106E+01 ( -0.67571E-01/electron) + V_Coul (planewave) : 0.9191544383E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6787437454E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8359469217E+00 + + orbital energies: + 0.7054955E+00 ( 19.198eV) + 0.6098747E+00 ( 16.596eV) + 0.5776865E+00 ( 15.720eV) + 0.5629164E+00 ( 15.318eV) + 0.5579907E+00 ( 15.184eV) + 0.5455006E+00 ( 14.844eV) + 0.5440894E+00 ( 14.806eV) + 0.5432692E+00 ( 14.783eV) + 0.5298832E+00 ( 14.419eV) + 0.5147587E+00 ( 14.007eV) + 0.5063996E+00 ( 13.780eV) + 0.4954586E+00 ( 13.482eV) + 0.4711993E+00 ( 12.822eV) + 0.4654126E+00 ( 12.665eV) + 0.4642112E+00 ( 12.632eV) + 0.4315163E+00 ( 11.742eV) + 0.4241639E+00 ( 11.542eV) + 0.4208576E+00 ( 11.452eV) + 0.4027560E+00 ( 10.960eV) + 0.3898165E+00 ( 10.608eV) + 0.3616667E+00 ( 9.842eV) + 0.3540078E+00 ( 9.633eV) + 0.3397749E+00 ( 9.246eV) + 0.3275828E+00 ( 8.914eV) + 0.3210252E+00 ( 8.736eV) + 0.3196340E+00 ( 8.698eV) + 0.3162564E+00 ( 8.606eV) + 0.2993289E+00 ( 8.145eV) + 0.2730784E+00 ( 7.431eV) + 0.2348479E+00 ( 6.391eV) + 0.2096564E+00 ( 5.705eV) + 0.2032121E+00 ( 5.530eV) + 0.1836098E+00 ( 4.996eV) + 0.1818992E+00 ( 4.950eV) + 0.1668176E+00 ( 4.539eV) + 0.1539594E+00 ( 4.189eV) + -0.5744618E-01 ( -1.563eV) + -0.9184903E-01 ( -2.499eV) + -0.1149099E+00 ( -3.127eV) + -0.1280132E+00 ( -3.483eV) + -0.1366144E+00 ( -3.717eV) + -0.1428030E+00 ( -3.886eV) + -0.1743614E+00 ( -4.745eV) + -0.2276663E+00 ( -6.195eV) + -0.2523484E+00 ( -6.867eV) + -0.2840062E+00 ( -7.728eV) + -0.3105311E+00 ( -8.450eV) + -0.3988370E+00 ( -10.853eV) + + Total PSPW energy : -0.2085056465E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306017E+01 + main loop : 0.152625E+02 + epilogue : 0.377009E-01 + total : 0.183604E+02 + cputime/step: 0.164113E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116172E+00 0.124916E-02 + dot products : 0.308345E+01 0.331553E-01 + geodesic : 0.273072E+01 0.293626E-01 + ffm_dgemm : 0.488976E+00 0.525781E-02 + fmf_dgemm : 0.211557E+01 0.227481E-01 + m_diagonalize : 0.485790E-01 0.522355E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327819E+00 0.352494E-02 + local pseudopotentials : 0.568151E-03 0.610916E-05 + non-local pseudopotentials : 0.403096E+01 0.433437E-01 + hartree potentials : 0.151532E-01 0.162937E-03 + ion-ion interaction : 0.147837E+01 0.158964E-01 + structure factors : 0.119286E+00 0.128264E-02 + phase factors : 0.660419E-04 0.710128E-06 + masking and packing : 0.417690E+00 0.449129E-02 + queue fft : 0.438989E+01 0.472031E-01 + queue fft (serial) : 0.233341E+01 0.250904E-01 + queue fft (message passing): 0.167641E+01 0.180259E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:21 2011 <<< + Line search: + step= 0.50 grad=-6.4D-03 hess= 7.6D-02 energy= -208.505647 mode=bracket + new step= 0.04 predicted energy= -208.521653 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.691 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.933 beta= 97.980 gamma= 88.925 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174744 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085216684E+03 -0.62534E-04 0.10599E-01 + 20 -0.2085217803E+03 -0.76258E-06 0.26037E-05 + 30 -0.2085217820E+03 -0.25834E-07 0.42750E-07 + 40 -0.2085217821E+03 -0.91300E-09 0.21115E-08 + 50 -0.2085217821E+03 -0.71722E-09 0.29455E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:22:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217821E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414236294E+02 ( 0.50297E+00/electron) + hartree energy : 0.4604074101E+02 ( 0.95918E+00/electron) + exc-corr energy : -0.5250287459E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020049747E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474627288E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442398355E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3277567086E+01 ( -0.68283E-01/electron) + V_Coul (planewave) : 0.9208148202E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788444527E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362815937E+00 + + orbital energies: + 0.7048653E+00 ( 19.181eV) + 0.6112866E+00 ( 16.634eV) + 0.5779350E+00 ( 15.727eV) + 0.5628706E+00 ( 15.317eV) + 0.5565251E+00 ( 15.144eV) + 0.5465025E+00 ( 14.871eV) + 0.5418834E+00 ( 14.746eV) + 0.5416798E+00 ( 14.740eV) + 0.5286154E+00 ( 14.384eV) + 0.5146183E+00 ( 14.004eV) + 0.5053470E+00 ( 13.751eV) + 0.4961487E+00 ( 13.501eV) + 0.4708516E+00 ( 12.813eV) + 0.4645758E+00 ( 12.642eV) + 0.4638197E+00 ( 12.621eV) + 0.4304527E+00 ( 11.713eV) + 0.4251494E+00 ( 11.569eV) + 0.4184490E+00 ( 11.387eV) + 0.4020901E+00 ( 10.942eV) + 0.3884130E+00 ( 10.569eV) + 0.3606478E+00 ( 9.814eV) + 0.3534533E+00 ( 9.618eV) + 0.3407650E+00 ( 9.273eV) + 0.3263643E+00 ( 8.881eV) + 0.3205900E+00 ( 8.724eV) + 0.3198667E+00 ( 8.704eV) + 0.3159085E+00 ( 8.596eV) + 0.2990776E+00 ( 8.138eV) + 0.2729256E+00 ( 7.427eV) + 0.2339832E+00 ( 6.367eV) + 0.2114552E+00 ( 5.754eV) + 0.2032802E+00 ( 5.532eV) + 0.1847692E+00 ( 5.028eV) + 0.1820792E+00 ( 4.955eV) + 0.1659664E+00 ( 4.516eV) + 0.1528609E+00 ( 4.160eV) + -0.5839442E-01 ( -1.589eV) + -0.9360661E-01 ( -2.547eV) + -0.1143545E+00 ( -3.112eV) + -0.1278705E+00 ( -3.480eV) + -0.1368187E+00 ( -3.723eV) + -0.1422867E+00 ( -3.872eV) + -0.1750202E+00 ( -4.763eV) + -0.2281689E+00 ( -6.209eV) + -0.2522062E+00 ( -6.863eV) + -0.2839723E+00 ( -7.727eV) + -0.3131377E+00 ( -8.521eV) + -0.3990537E+00 ( -10.859eV) + + Total PSPW energy : -0.2085217821E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304709E+01 + main loop : 0.158889E+02 + epilogue : 0.388939E-01 + total : 0.189749E+02 + cputime/step: 0.169031E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117785E+00 0.125304E-02 + dot products : 0.339667E+01 0.361348E-01 + geodesic : 0.292224E+01 0.310877E-01 + ffm_dgemm : 0.501980E+00 0.534021E-02 + fmf_dgemm : 0.214800E+01 0.228510E-01 + m_diagonalize : 0.487251E-01 0.518352E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331117E+00 0.352252E-02 + local pseudopotentials : 0.571012E-03 0.607460E-05 + non-local pseudopotentials : 0.426855E+01 0.454101E-01 + hartree potentials : 0.149651E-01 0.159203E-03 + ion-ion interaction : 0.147831E+01 0.157267E-01 + structure factors : 0.120886E+00 0.128602E-02 + phase factors : 0.748634E-04 0.796420E-06 + masking and packing : 0.433973E+00 0.461673E-02 + queue fft : 0.450042E+01 0.478768E-01 + queue fft (serial) : 0.236054E+01 0.251122E-01 + queue fft (message passing): 0.174884E+01 0.186046E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:40 2011 <<< + + -------- + Step 110 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98174780 5.48492620 3.02941897 + 2 Si 14.0000 4.37165707 6.29766122 6.59428724 + 3 Si 14.0000 1.97185381 10.00322748 3.34368716 + 4 Si 14.0000 3.38155106 1.77935994 6.28001906 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25730488 9.13368608 8.75535810 + 7 Mg 12.0000 4.09609999 2.64890134 0.86834812 + 8 O 8.0000 0.10173363 8.30424745 1.66295654 + 9 O 8.0000 5.25167125 3.47833997 7.96074967 + 10 O 8.0000 3.45315176 7.25990575 3.48705755 + 11 O 8.0000 1.90025312 4.52268167 6.13664867 + 12 O 8.0000 0.59949022 5.80909706 9.55129327 + 13 O 8.0000 4.75391466 5.97349037 0.07241295 + 14 O 8.0000 1.27196684 2.10748940 2.33968928 + 15 O 8.0000 4.08143803 9.67509803 7.28401694 + 16 O 8.0000 4.60492843 11.31196999 3.58696073 + 17 O 8.0000 0.74847645 0.47061744 6.03674548 + 18 O 8.0000 0.14081184 7.68999633 5.65247656 + 19 O 8.0000 5.21259304 4.09259109 3.97122965 + 20 H 1.0000 5.61145371 9.21290866 4.87094024 + 21 H 1.0000 -0.25804883 2.56967877 4.75276598 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.691 9.624 > + a= 6.721 b= 10.966 c= 9.745 + alpha= 85.933 beta= 97.980 gamma= 88.925 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:40 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.691 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.933 beta= 97.980 gamma= 88.925 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174744 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085217821E+03 -0.29280E-09 0.29076E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:22:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085217821E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2414236313E+02 ( 0.50297E+00/electron) + hartree energy : 0.4604074121E+02 ( 0.95918E+00/electron) + exc-corr energy : -0.5250287463E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020049747E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474627290E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442398354E+03 ( -0.30050E+01/electron) + V_nl (planewave) : -0.3277567596E+01 ( -0.68283E-01/electron) + V_Coul (planewave) : 0.9208148243E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788444534E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362815927E+00 + + orbital energies: + 0.7048653E+00 ( 19.181eV) + 0.6112866E+00 ( 16.634eV) + 0.5779350E+00 ( 15.727eV) + 0.5628706E+00 ( 15.317eV) + 0.5565251E+00 ( 15.144eV) + 0.5465026E+00 ( 14.871eV) + 0.5418833E+00 ( 14.746eV) + 0.5416798E+00 ( 14.740eV) + 0.5286154E+00 ( 14.384eV) + 0.5146183E+00 ( 14.004eV) + 0.5053470E+00 ( 13.751eV) + 0.4961487E+00 ( 13.501eV) + 0.4708516E+00 ( 12.813eV) + 0.4645759E+00 ( 12.642eV) + 0.4638197E+00 ( 12.621eV) + 0.4304527E+00 ( 11.713eV) + 0.4251494E+00 ( 11.569eV) + 0.4184490E+00 ( 11.387eV) + 0.4020901E+00 ( 10.942eV) + 0.3884129E+00 ( 10.569eV) + 0.3606478E+00 ( 9.814eV) + 0.3534533E+00 ( 9.618eV) + 0.3407650E+00 ( 9.273eV) + 0.3263644E+00 ( 8.881eV) + 0.3205900E+00 ( 8.724eV) + 0.3198667E+00 ( 8.704eV) + 0.3159085E+00 ( 8.596eV) + 0.2990776E+00 ( 8.138eV) + 0.2729256E+00 ( 7.427eV) + 0.2339832E+00 ( 6.367eV) + 0.2114552E+00 ( 5.754eV) + 0.2032802E+00 ( 5.532eV) + 0.1847692E+00 ( 5.028eV) + 0.1820792E+00 ( 4.955eV) + 0.1659664E+00 ( 4.516eV) + 0.1528609E+00 ( 4.160eV) + -0.5839446E-01 ( -1.589eV) + -0.9360659E-01 ( -2.547eV) + -0.1143545E+00 ( -3.112eV) + -0.1278705E+00 ( -3.480eV) + -0.1368187E+00 ( -3.723eV) + -0.1422867E+00 ( -3.872eV) + -0.1750203E+00 ( -4.763eV) + -0.2281689E+00 ( -6.209eV) + -0.2522062E+00 ( -6.863eV) + -0.2839723E+00 ( -7.727eV) + -0.3131378E+00 ( -8.521eV) + -0.3990537E+00 ( -10.859eV) + + Total PSPW energy : -0.2085217821E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00306 0.00088 0.00623 ) + 2 Si ( 0.00306 -0.00088 -0.00623 ) + 3 Si ( 0.00238 -0.00413 -0.00102 ) + 4 Si ( -0.00238 0.00413 0.00102 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00332 -0.00229 -0.00182 ) + 7 Mg ( 0.00332 0.00229 0.00182 ) + 8 O ( -0.00157 0.00630 -0.00797 ) + 9 O ( 0.00157 -0.00630 0.00797 ) + 10 O ( 0.00495 0.00119 -0.00802 ) + 11 O ( -0.00495 -0.00119 0.00802 ) + 12 O ( -0.00138 -0.00451 -0.00189 ) + 13 O ( 0.00138 0.00451 0.00189 ) + 14 O ( -0.00246 -0.00016 0.00000 ) + 15 O ( 0.00246 0.00016 0.00000 ) + 16 O ( -0.00115 -0.00897 0.00147 ) + 17 O ( 0.00115 0.00897 -0.00147 ) + 18 O ( -0.00547 0.00012 -0.01010 ) + 19 O ( 0.00547 -0.00012 0.01010 ) + 20 H ( -0.00178 0.00176 0.00085 ) + 21 H ( 0.00178 -0.00176 -0.00085 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.329561E-01 + |F|/nion = 0.156934E-02 + max|Fatom|= 0.114865E-01 ( 0.591eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00492 -0.00629 0.00894 ) + ( -0.01307 0.00421 -0.01787 ) + ( 0.01310 -0.01592 0.00144 ) + =================================================== + |S| = 0.32841E-01 + pressure = 0.243E-03 au + = 0.714E-01 Mbar + = 0.714E+01 GPa + = 0.705E+05 atm + + + dE/da = -0.00517 + dE/db = 0.00421 + dE/dc = -0.00110 + dE/dalpha = 0.17637 + dE/dbeta = -0.08825 + dE/dgamma = 0.09372 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222732E+00 + main loop : 0.566604E+01 + epilogue : 0.376379E-01 + total : 0.592640E+01 + cputime/step: 0.141651E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336969E-01 0.842422E-02 + dot products : 0.420652E+00 0.105163E+00 + geodesic : 0.478840E-01 0.119710E-01 + ffm_dgemm : 0.140979E-01 0.352448E-02 + fmf_dgemm : 0.435498E-01 0.108874E-01 + m_diagonalize : 0.250697E-02 0.626743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140972E-01 0.352430E-02 + local pseudopotentials : 0.442386E-02 0.110596E-02 + non-local pseudopotentials : 0.660002E+00 0.165000E+00 + hartree potentials : 0.653982E-03 0.163496E-03 + ion-ion interaction : 0.124266E+01 0.310665E+00 + structure factors : 0.316525E-01 0.791311E-02 + phase factors : 0.672340E-04 0.168085E-04 + masking and packing : 0.454662E-01 0.113665E-01 + queue fft : 0.193413E+00 0.483532E-01 + queue fft (serial) : 0.101113E+00 0.252782E-01 + queue fft (message passing): 0.752006E-01 0.188001E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 110 -208.52178206 -2.6D-04 0.17637 0.04617 0.00011 0.00038 8071.1 + ok ok + + Forcing step in negative mode 1 eval=-2.2D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99961436664064 48.00000000000000 3.8563335936458998E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.135 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.393 0.822 9.610 > + reciprocal: b1=< 0.935 0.000 0.136 > + b2=< -0.012 0.573 -0.051 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.724 b= 10.963 c= 9.745 + alpha= 85.162 beta= 98.120 gamma= 88.849 + omega= 708.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64275129 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084849315E+03 -0.28990E-02 0.56138E+00 + - 10 steepest descent iterations performed + 20 -0.2084902159E+03 -0.30849E-04 0.14013E-03 + 30 -0.2084902946E+03 -0.11389E-05 0.37591E-05 + 40 -0.2084902985E+03 -0.56888E-07 0.19699E-06 + 50 -0.2084902986E+03 -0.29280E-08 0.33853E-08 + 60 -0.2084902987E+03 -0.88293E-09 0.15680E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084902987E+03 ( -0.99281E+01/ion) + total orbital energy: 0.2440123379E+02 ( 0.50836E+00/electron) + hartree energy : 0.4596883595E+02 ( 0.95768E+00/electron) + exc-corr energy : -0.5246934383E+02 ( -0.10931E+01/electron) + ion-ion energy : -0.2022931222E+03 ( -0.96330E+01/ion) + + kinetic (planewave) : 0.1472668825E+03 ( 0.30681E+01/electron) + V_local (planewave) : -0.1437970228E+03 ( -0.29958E+01/electron) + V_nl (planewave) : -0.3166528252E+01 ( -0.65969E-01/electron) + V_Coul (planewave) : 0.9193767191E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6783976956E+02 ( -0.14133E+01/electron) + Virial Coefficient : -0.8343060342E+00 + + orbital energies: + 0.7070767E+00 ( 19.241eV) + 0.6037029E+00 ( 16.428eV) + 0.5812474E+00 ( 15.817eV) + 0.5675427E+00 ( 15.444eV) + 0.5654891E+00 ( 15.388eV) + 0.5586889E+00 ( 15.203eV) + 0.5463186E+00 ( 14.866eV) + 0.5382965E+00 ( 14.648eV) + 0.5351970E+00 ( 14.564eV) + 0.5148313E+00 ( 14.009eV) + 0.5144063E+00 ( 13.998eV) + 0.4884465E+00 ( 13.291eV) + 0.4862350E+00 ( 13.231eV) + 0.4759272E+00 ( 12.951eV) + 0.4585611E+00 ( 12.478eV) + 0.4354590E+00 ( 11.850eV) + 0.4261379E+00 ( 11.596eV) + 0.4220974E+00 ( 11.486eV) + 0.4036831E+00 ( 10.985eV) + 0.3945527E+00 ( 10.736eV) + 0.3654649E+00 ( 9.945eV) + 0.3574352E+00 ( 9.726eV) + 0.3361977E+00 ( 9.148eV) + 0.3315294E+00 ( 9.021eV) + 0.3219491E+00 ( 8.761eV) + 0.3181088E+00 ( 8.656eV) + 0.3135156E+00 ( 8.531eV) + 0.2987473E+00 ( 8.129eV) + 0.2733248E+00 ( 7.438eV) + 0.2394136E+00 ( 6.515eV) + 0.2052047E+00 ( 5.584eV) + 0.2036437E+00 ( 5.541eV) + 0.1810721E+00 ( 4.927eV) + 0.1756094E+00 ( 4.779eV) + 0.1741010E+00 ( 4.738eV) + 0.1611732E+00 ( 4.386eV) + -0.4642540E-01 ( -1.263eV) + -0.8284477E-01 ( -2.254eV) + -0.1150830E+00 ( -3.132eV) + -0.1319860E+00 ( -3.592eV) + -0.1329081E+00 ( -3.617eV) + -0.1488297E+00 ( -4.050eV) + -0.1670677E+00 ( -4.546eV) + -0.2242823E+00 ( -6.103eV) + -0.2537539E+00 ( -6.905eV) + -0.2824100E+00 ( -7.685eV) + -0.2961771E+00 ( -8.059eV) + -0.3980028E+00 ( -10.830eV) + + Total PSPW energy : -0.2084902987E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306106E+01 + main loop : 0.213449E+02 + epilogue : 0.381980E-01 + total : 0.244442E+02 + cputime/step: 0.161704E+00 ( 132 evalulations, 54 linesearches) + + +Time spent doing total step + FFTs : 0.163981E+00 0.124228E-02 + dot products : 0.461777E+01 0.349831E-01 + geodesic : 0.358776E+01 0.271800E-01 + ffm_dgemm : 0.781302E+00 0.591896E-02 + fmf_dgemm : 0.282690E+01 0.214159E-01 + m_diagonalize : 0.640574E-01 0.485283E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.465385E+00 0.352564E-02 + local pseudopotentials : 0.560045E-03 0.424277E-05 + non-local pseudopotentials : 0.585794E+01 0.443784E-01 + hartree potentials : 0.200722E-01 0.152062E-03 + ion-ion interaction : 0.177407E+01 0.134399E-01 + structure factors : 0.156752E+00 0.118751E-02 + phase factors : 0.638962E-04 0.484062E-06 + masking and packing : 0.598634E+00 0.453510E-02 + queue fft : 0.629884E+01 0.477185E-01 + queue fft (serial) : 0.332321E+01 0.251759E-01 + queue fft (message passing): 0.243032E+01 0.184115E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:11 2011 <<< + Line search: + step= 0.90 grad=-1.9D-02 hess= 6.0D-02 energy= -208.490299 mode=bracket + new step= 0.16 predicted energy= -208.523233 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978614523837 48.00000000000001 2.1385476163260364E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.371 0.714 9.621 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.800 beta= 98.004 gamma= 88.912 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64191425 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085123814E+03 -0.19816E-02 0.38658E+00 + - 10 steepest descent iterations performed + 20 -0.2085160030E+03 -0.19439E-04 0.90320E-04 + 30 -0.2085160530E+03 -0.77036E-06 0.21473E-05 + 40 -0.2085160556E+03 -0.39386E-07 0.93340E-07 + 50 -0.2085160557E+03 -0.34090E-08 0.18276E-08 + 60 -0.2085160558E+03 -0.92747E-09 0.13213E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085160558E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2419481412E+02 ( 0.50406E+00/electron) + hartree energy : 0.4599619802E+02 ( 0.95825E+00/electron) + exc-corr energy : -0.5249283630E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2020930085E+03 ( -0.96235E+01/ion) + + kinetic (planewave) : 0.1473961287E+03 ( 0.30708E+01/electron) + V_local (planewave) : -0.1440754112E+03 ( -0.30016E+01/electron) + V_nl (planewave) : -0.3247126523E+01 ( -0.67648E-01/electron) + V_Coul (planewave) : 0.9199239603E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6787117292E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8358517667E+00 + + orbital energies: + 0.7052724E+00 ( 19.192eV) + 0.6098192E+00 ( 16.594eV) + 0.5779941E+00 ( 15.728eV) + 0.5627816E+00 ( 15.314eV) + 0.5572715E+00 ( 15.164eV) + 0.5452469E+00 ( 14.837eV) + 0.5443496E+00 ( 14.813eV) + 0.5432710E+00 ( 14.783eV) + 0.5302464E+00 ( 14.429eV) + 0.5144325E+00 ( 13.999eV) + 0.5068858E+00 ( 13.793eV) + 0.4952122E+00 ( 13.476eV) + 0.4721122E+00 ( 12.847eV) + 0.4660904E+00 ( 12.683eV) + 0.4640696E+00 ( 12.628eV) + 0.4317711E+00 ( 11.749eV) + 0.4235856E+00 ( 11.526eV) + 0.4205691E+00 ( 11.444eV) + 0.4029830E+00 ( 10.966eV) + 0.3903627E+00 ( 10.622eV) + 0.3617685E+00 ( 9.844eV) + 0.3540777E+00 ( 9.635eV) + 0.3394205E+00 ( 9.236eV) + 0.3272630E+00 ( 8.905eV) + 0.3212859E+00 ( 8.743eV) + 0.3197053E+00 ( 8.700eV) + 0.3164642E+00 ( 8.611eV) + 0.2997101E+00 ( 8.156eV) + 0.2729140E+00 ( 7.426eV) + 0.2350061E+00 ( 6.395eV) + 0.2095434E+00 ( 5.702eV) + 0.2034993E+00 ( 5.538eV) + 0.1832422E+00 ( 4.986eV) + 0.1817994E+00 ( 4.947eV) + 0.1676431E+00 ( 4.562eV) + 0.1550529E+00 ( 4.219eV) + -0.5632473E-01 ( -1.533eV) + -0.9159838E-01 ( -2.493eV) + -0.1150156E+00 ( -3.130eV) + -0.1284265E+00 ( -3.495eV) + -0.1361779E+00 ( -3.706eV) + -0.1426620E+00 ( -3.882eV) + -0.1738659E+00 ( -4.731eV) + -0.2275159E+00 ( -6.191eV) + -0.2524328E+00 ( -6.869eV) + -0.2834684E+00 ( -7.714eV) + -0.3093668E+00 ( -8.418eV) + -0.3984604E+00 ( -10.843eV) + + Total PSPW energy : -0.2085160558E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305784E+01 + main loop : 0.206765E+02 + epilogue : 0.387399E-01 + total : 0.237731E+02 + cputime/step: 0.156640E+00 ( 132 evalulations, 54 linesearches) + + +Time spent doing total step + FFTs : 0.163078E+00 0.123544E-02 + dot products : 0.441897E+01 0.334770E-01 + geodesic : 0.346615E+01 0.262587E-01 + ffm_dgemm : 0.781247E+00 0.591854E-02 + fmf_dgemm : 0.266180E+01 0.201652E-01 + m_diagonalize : 0.632391E-01 0.479084E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.465244E+00 0.352458E-02 + local pseudopotentials : 0.555992E-03 0.421206E-05 + non-local pseudopotentials : 0.548601E+01 0.415607E-01 + hartree potentials : 0.189204E-01 0.143337E-03 + ion-ion interaction : 0.177433E+01 0.134419E-01 + structure factors : 0.153040E+00 0.115939E-02 + phase factors : 0.588894E-04 0.446132E-06 + masking and packing : 0.599850E+00 0.454432E-02 + queue fft : 0.620295E+01 0.469920E-01 + queue fft (serial) : 0.332311E+01 0.251751E-01 + queue fft (message passing): 0.234387E+01 0.177566E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.697 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.900 beta= 97.986 gamma= 88.922 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64178885 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085207205E+03 -0.52894E-04 0.96714E-02 + 20 -0.2085208159E+03 -0.65343E-06 0.22228E-05 + 30 -0.2085208174E+03 -0.23892E-07 0.36464E-07 + 40 -0.2085208175E+03 -0.11001E-08 0.19499E-08 + 50 -0.2085208175E+03 -0.87823E-09 0.35871E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085208175E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415550804E+02 ( 0.50324E+00/electron) + hartree energy : 0.4602866822E+02 ( 0.95893E+00/electron) + exc-corr energy : -0.5250027817E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020283950E+03 ( -0.96204E+01/ion) + + kinetic (planewave) : 0.1474456018E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441965921E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3269822196E+01 ( -0.68121E-01/electron) + V_Coul (planewave) : 0.9205733644E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788101590E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361734244E+00 + + orbital energies: + 0.7049695E+00 ( 19.183eV) + 0.6109175E+00 ( 16.624eV) + 0.5779372E+00 ( 15.727eV) + 0.5628649E+00 ( 15.316eV) + 0.5566721E+00 ( 15.148eV) + 0.5460922E+00 ( 14.860eV) + 0.5423795E+00 ( 14.759eV) + 0.5421737E+00 ( 14.753eV) + 0.5290171E+00 ( 14.395eV) + 0.5146082E+00 ( 14.003eV) + 0.5057207E+00 ( 13.761eV) + 0.4959327E+00 ( 13.495eV) + 0.4710878E+00 ( 12.819eV) + 0.4645844E+00 ( 12.642eV) + 0.4643731E+00 ( 12.636eV) + 0.4307924E+00 ( 11.723eV) + 0.4247737E+00 ( 11.559eV) + 0.4189844E+00 ( 11.401eV) + 0.4022910E+00 ( 10.947eV) + 0.3888990E+00 ( 10.583eV) + 0.3609043E+00 ( 9.821eV) + 0.3535129E+00 ( 9.620eV) + 0.3404394E+00 ( 9.264eV) + 0.3265532E+00 ( 8.886eV) + 0.3207477E+00 ( 8.728eV) + 0.3198413E+00 ( 8.703eV) + 0.3161209E+00 ( 8.602eV) + 0.2992424E+00 ( 8.143eV) + 0.2729173E+00 ( 7.427eV) + 0.2342367E+00 ( 6.374eV) + 0.2109736E+00 ( 5.741eV) + 0.2033286E+00 ( 5.533eV) + 0.1844160E+00 ( 5.018eV) + 0.1819964E+00 ( 4.952eV) + 0.1663920E+00 ( 4.528eV) + 0.1534714E+00 ( 4.176eV) + -0.5786174E-01 ( -1.575eV) + -0.9308922E-01 ( -2.533eV) + -0.1145496E+00 ( -3.117eV) + -0.1280048E+00 ( -3.483eV) + -0.1366600E+00 ( -3.719eV) + -0.1423540E+00 ( -3.874eV) + -0.1747281E+00 ( -4.755eV) + -0.2280086E+00 ( -6.204eV) + -0.2522670E+00 ( -6.865eV) + -0.2838299E+00 ( -7.723eV) + -0.3121733E+00 ( -8.495eV) + -0.3988850E+00 ( -10.854eV) + + Total PSPW energy : -0.2085208175E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304413E+01 + main loop : 0.160997E+02 + epilogue : 0.368309E-01 + total : 0.191806E+02 + cputime/step: 0.167705E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120114E+00 0.125119E-02 + dot products : 0.336146E+01 0.350152E-01 + geodesic : 0.299441E+01 0.311918E-01 + ffm_dgemm : 0.498300E+00 0.519062E-02 + fmf_dgemm : 0.220170E+01 0.229344E-01 + m_diagonalize : 0.485072E-01 0.505283E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.337915E+00 0.351995E-02 + local pseudopotentials : 0.566959E-03 0.590583E-05 + non-local pseudopotentials : 0.431715E+01 0.449703E-01 + hartree potentials : 0.155463E-01 0.161941E-03 + ion-ion interaction : 0.147830E+01 0.153990E-01 + structure factors : 0.120292E+00 0.125304E-02 + phase factors : 0.798702E-04 0.831981E-06 + masking and packing : 0.438128E+00 0.456384E-02 + queue fft : 0.457140E+01 0.476187E-01 + queue fft (serial) : 0.241821E+01 0.251897E-01 + queue fft (message passing): 0.175937E+01 0.183268E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.685 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.967 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170622 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085250267E+03 -0.24362E-04 0.43048E-02 + 20 -0.2085250703E+03 -0.30160E-06 0.10184E-05 + 30 -0.2085250710E+03 -0.11040E-07 0.18640E-07 + 40 -0.2085250711E+03 -0.78724E-09 0.84470E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085250711E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2412906810E+02 ( 0.50269E+00/electron) + hartree energy : 0.4605610188E+02 ( 0.95950E+00/electron) + exc-corr energy : -0.5250602315E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019806258E+03 ( -0.96181E+01/ion) + + kinetic (planewave) : 0.1474859254E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442920754E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3288373946E+01 ( -0.68508E-01/electron) + V_Coul (planewave) : 0.9211220376E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6788861172E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363974865E+00 + + orbital energies: + 0.7047286E+00 ( 19.177eV) + 0.6116869E+00 ( 16.645eV) + 0.5781108E+00 ( 15.731eV) + 0.5628889E+00 ( 15.317eV) + 0.5564149E+00 ( 15.141eV) + 0.5469687E+00 ( 14.884eV) + 0.5416338E+00 ( 14.739eV) + 0.5406784E+00 ( 14.713eV) + 0.5280597E+00 ( 14.369eV) + 0.5147634E+00 ( 14.008eV) + 0.5049272E+00 ( 13.740eV) + 0.4963575E+00 ( 13.507eV) + 0.4708996E+00 ( 12.814eV) + 0.4645130E+00 ( 12.640eV) + 0.4630567E+00 ( 12.601eV) + 0.4300424E+00 ( 11.702eV) + 0.4254349E+00 ( 11.577eV) + 0.4179362E+00 ( 11.373eV) + 0.4019290E+00 ( 10.937eV) + 0.3877058E+00 ( 10.550eV) + 0.3602830E+00 ( 9.804eV) + 0.3533441E+00 ( 9.615eV) + 0.3411236E+00 ( 9.283eV) + 0.3262867E+00 ( 8.879eV) + 0.3204494E+00 ( 8.720eV) + 0.3199190E+00 ( 8.706eV) + 0.3155900E+00 ( 8.588eV) + 0.2989098E+00 ( 8.134eV) + 0.2729040E+00 ( 7.426eV) + 0.2337375E+00 ( 6.360eV) + 0.2119774E+00 ( 5.768eV) + 0.2032326E+00 ( 5.530eV) + 0.1851725E+00 ( 5.039eV) + 0.1822087E+00 ( 4.958eV) + 0.1654874E+00 ( 4.503eV) + 0.1523484E+00 ( 4.146eV) + -0.5887815E-01 ( -1.602eV) + -0.9418997E-01 ( -2.563eV) + -0.1140942E+00 ( -3.105eV) + -0.1277591E+00 ( -3.477eV) + -0.1369370E+00 ( -3.726eV) + -0.1422470E+00 ( -3.871eV) + -0.1752596E+00 ( -4.769eV) + -0.2283106E+00 ( -6.213eV) + -0.2521408E+00 ( -6.861eV) + -0.2840960E+00 ( -7.731eV) + -0.3140580E+00 ( -8.546eV) + -0.3992058E+00 ( -10.863eV) + + Total PSPW energy : -0.2085250711E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304526E+01 + main loop : 0.133330E+02 + epilogue : 0.365360E-01 + total : 0.164148E+02 + cputime/step: 0.155035E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106465E+00 0.123796E-02 + dot products : 0.260799E+01 0.303254E-01 + geodesic : 0.237467E+01 0.276124E-01 + ffm_dgemm : 0.448511E+00 0.521524E-02 + fmf_dgemm : 0.188402E+01 0.219072E-01 + m_diagonalize : 0.451391E-01 0.524873E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303876E+00 0.353344E-02 + local pseudopotentials : 0.579119E-03 0.673394E-05 + non-local pseudopotentials : 0.339277E+01 0.394508E-01 + hartree potentials : 0.137751E-01 0.160176E-03 + ion-ion interaction : 0.118266E+01 0.137519E-01 + structure factors : 0.100030E+00 0.116314E-02 + phase factors : 0.631809E-04 0.734662E-06 + masking and packing : 0.378653E+00 0.440295E-02 + queue fft : 0.396925E+01 0.461540E-01 + queue fft (serial) : 0.214915E+01 0.249901E-01 + queue fft (message passing): 0.147670E+01 0.171710E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995955400065 48.00000000000001 4.0445999346161443E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.363 0.674 9.625 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.034 beta= 97.962 gamma= 88.935 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64162436 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085215715E+03 -0.21586E-04 0.42876E-02 + 20 -0.2085216104E+03 -0.27451E-06 0.90311E-06 + 30 -0.2085216110E+03 -0.10376E-07 0.16149E-07 + 40 -0.2085216111E+03 -0.85149E-09 0.68306E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085216111E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2410236677E+02 ( 0.50213E+00/electron) + hartree energy : 0.4607881076E+02 ( 0.95998E+00/electron) + exc-corr energy : -0.5251048943E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019291733E+03 ( -0.96157E+01/ion) + + kinetic (planewave) : 0.1475055756E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1443740731E+03 ( -0.30078E+01/electron) + V_nl (planewave) : -0.3292261691E+01 ( -0.68589E-01/electron) + V_Coul (planewave) : 0.9215762153E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6789449561E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8366003002E+00 + + orbital energies: + 0.7045213E+00 ( 19.171eV) + 0.6124024E+00 ( 16.664eV) + 0.5781770E+00 ( 15.733eV) + 0.5628868E+00 ( 15.317eV) + 0.5561660E+00 ( 15.134eV) + 0.5478630E+00 ( 14.908eV) + 0.5409964E+00 ( 14.721eV) + 0.5392256E+00 ( 14.673eV) + 0.5272559E+00 ( 14.347eV) + 0.5148562E+00 ( 14.010eV) + 0.5041501E+00 ( 13.719eV) + 0.4966957E+00 ( 13.516eV) + 0.4712651E+00 ( 12.824eV) + 0.4641449E+00 ( 12.630eV) + 0.4619118E+00 ( 12.569eV) + 0.4292815E+00 ( 11.681eV) + 0.4262646E+00 ( 11.599eV) + 0.4168340E+00 ( 11.343eV) + 0.4015348E+00 ( 10.926eV) + 0.3867505E+00 ( 10.524eV) + 0.3597048E+00 ( 9.788eV) + 0.3532595E+00 ( 9.613eV) + 0.3418745E+00 ( 9.303eV) + 0.3258979E+00 ( 8.868eV) + 0.3203241E+00 ( 8.717eV) + 0.3198820E+00 ( 8.705eV) + 0.3150420E+00 ( 8.573eV) + 0.2985243E+00 ( 8.123eV) + 0.2729156E+00 ( 7.426eV) + 0.2332098E+00 ( 6.346eV) + 0.2130427E+00 ( 5.797eV) + 0.2031238E+00 ( 5.527eV) + 0.1860056E+00 ( 5.062eV) + 0.1823722E+00 ( 4.963eV) + 0.1646636E+00 ( 4.481eV) + 0.1511361E+00 ( 4.113eV) + -0.6000746E-01 ( -1.633eV) + -0.9532947E-01 ( -2.594eV) + -0.1136659E+00 ( -3.093eV) + -0.1275913E+00 ( -3.472eV) + -0.1372982E+00 ( -3.736eV) + -0.1422796E+00 ( -3.872eV) + -0.1758578E+00 ( -4.785eV) + -0.2286647E+00 ( -6.222eV) + -0.2520834E+00 ( -6.860eV) + -0.2844454E+00 ( -7.740eV) + -0.3161117E+00 ( -8.602eV) + -0.3996441E+00 ( -10.875eV) + + Total PSPW energy : -0.2085216111E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305812E+01 + main loop : 0.134951E+02 + epilogue : 0.361221E-01 + total : 0.165894E+02 + cputime/step: 0.156920E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106570E+00 0.123919E-02 + dot products : 0.263843E+01 0.306795E-01 + geodesic : 0.241914E+01 0.281295E-01 + ffm_dgemm : 0.451914E+00 0.525481E-02 + fmf_dgemm : 0.194707E+01 0.226404E-01 + m_diagonalize : 0.447836E-01 0.520739E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303035E+00 0.352367E-02 + local pseudopotentials : 0.590801E-03 0.686978E-05 + non-local pseudopotentials : 0.348794E+01 0.405574E-01 + hartree potentials : 0.135114E-01 0.157110E-03 + ion-ion interaction : 0.118436E+01 0.137716E-01 + structure factors : 0.100699E+00 0.117092E-02 + phase factors : 0.679493E-04 0.790108E-06 + masking and packing : 0.381401E+00 0.443490E-02 + queue fft : 0.400143E+01 0.465282E-01 + queue fft (serial) : 0.215276E+01 0.250320E-01 + queue fft (message passing): 0.150608E+01 0.175125E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:27 2011 <<< +warning: line search wanted E= -208.523233 found E= -208.516056 Flipped sign to alpha=-0.04 + + -------- + Step 111 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98433903 5.48102023 3.02515741 + 2 Si 14.0000 4.37011812 6.29560427 6.59912117 + 3 Si 14.0000 1.97021473 10.00662407 3.34448976 + 4 Si 14.0000 3.38424242 1.77000043 6.27978882 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26015077 9.13133308 8.75859867 + 7 Mg 12.0000 4.09430637 2.64529142 0.86567991 + 8 O 8.0000 0.10154733 8.30289000 1.66774143 + 9 O 8.0000 5.25290981 3.47373450 7.95653715 + 10 O 8.0000 3.44731302 7.25991541 3.49413158 + 11 O 8.0000 1.90714413 4.51670909 6.13014700 + 12 O 8.0000 0.60413098 5.80254224 9.55290836 + 13 O 8.0000 4.75032616 5.97408226 0.07137023 + 14 O 8.0000 1.27227534 2.10509208 2.33821331 + 15 O 8.0000 4.08218181 9.67153242 7.28606527 + 16 O 8.0000 4.60623951 11.31141825 3.58760041 + 17 O 8.0000 0.74821764 0.46520625 6.03667817 + 18 O 8.0000 0.14166825 7.68666093 5.65814304 + 19 O 8.0000 5.21278890 4.08996357 3.96613554 + 20 H 1.0000 5.61658613 9.19948140 4.87287841 + 21 H 1.0000 -0.26212898 2.57714310 4.75140017 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.685 9.624 > + a= 6.720 b= 10.966 c= 9.745 + alpha= 85.967 beta= 97.974 gamma= 88.929 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.685 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.967 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170622 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085250273E+03 -0.23715E-04 0.42879E-02 + 20 -0.2085250704E+03 -0.30018E-06 0.10061E-05 + 30 -0.2085250710E+03 -0.10761E-07 0.17583E-07 + 40 -0.2085250711E+03 -0.80935E-09 0.73872E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085250711E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2412907002E+02 ( 0.50269E+00/electron) + hartree energy : 0.4605610481E+02 ( 0.95950E+00/electron) + exc-corr energy : -0.5250602560E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019806258E+03 ( -0.96181E+01/ion) + + kinetic (planewave) : 0.1474859672E+03 ( 0.30726E+01/electron) + V_local (planewave) : -0.1442920623E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3288429369E+01 ( -0.68509E-01/electron) + V_Coul (planewave) : 0.9211220963E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6788861517E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363975199E+00 + + orbital energies: + 0.7047291E+00 ( 19.177eV) + 0.6116869E+00 ( 16.645eV) + 0.5781116E+00 ( 15.731eV) + 0.5628888E+00 ( 15.317eV) + 0.5564147E+00 ( 15.141eV) + 0.5469681E+00 ( 14.884eV) + 0.5416336E+00 ( 14.739eV) + 0.5406785E+00 ( 14.713eV) + 0.5280597E+00 ( 14.369eV) + 0.5147639E+00 ( 14.008eV) + 0.5049271E+00 ( 13.740eV) + 0.4963578E+00 ( 13.507eV) + 0.4708995E+00 ( 12.814eV) + 0.4645132E+00 ( 12.640eV) + 0.4630570E+00 ( 12.601eV) + 0.4300423E+00 ( 11.702eV) + 0.4254356E+00 ( 11.577eV) + 0.4179362E+00 ( 11.373eV) + 0.4019285E+00 ( 10.937eV) + 0.3877055E+00 ( 10.550eV) + 0.3602831E+00 ( 9.804eV) + 0.3533446E+00 ( 9.615eV) + 0.3411239E+00 ( 9.283eV) + 0.3262865E+00 ( 8.879eV) + 0.3204496E+00 ( 8.720eV) + 0.3199193E+00 ( 8.706eV) + 0.3155898E+00 ( 8.588eV) + 0.2989095E+00 ( 8.134eV) + 0.2729041E+00 ( 7.426eV) + 0.2337373E+00 ( 6.360eV) + 0.2119775E+00 ( 5.768eV) + 0.2032326E+00 ( 5.530eV) + 0.1851721E+00 ( 5.039eV) + 0.1822088E+00 ( 4.958eV) + 0.1654873E+00 ( 4.503eV) + 0.1523483E+00 ( 4.146eV) + -0.5887835E-01 ( -1.602eV) + -0.9419072E-01 ( -2.563eV) + -0.1140931E+00 ( -3.105eV) + -0.1277599E+00 ( -3.477eV) + -0.1369364E+00 ( -3.726eV) + -0.1422475E+00 ( -3.871eV) + -0.1752591E+00 ( -4.769eV) + -0.2283105E+00 ( -6.213eV) + -0.2521412E+00 ( -6.861eV) + -0.2840958E+00 ( -7.731eV) + -0.3140586E+00 ( -8.546eV) + -0.3992058E+00 ( -10.863eV) + + Total PSPW energy : -0.2085250711E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00393 0.00097 0.00777 ) + 2 Si ( 0.00393 -0.00097 -0.00777 ) + 3 Si ( 0.00267 -0.00539 -0.00040 ) + 4 Si ( -0.00267 0.00539 0.00040 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00403 -0.00251 -0.00147 ) + 7 Mg ( 0.00403 0.00251 0.00147 ) + 8 O ( -0.00230 0.00669 -0.00909 ) + 9 O ( 0.00230 -0.00669 0.00909 ) + 10 O ( 0.00630 0.00317 -0.01150 ) + 11 O ( -0.00630 -0.00317 0.01150 ) + 12 O ( -0.00239 -0.00411 -0.00357 ) + 13 O ( 0.00239 0.00411 0.00357 ) + 14 O ( -0.00322 -0.00050 0.00014 ) + 15 O ( 0.00322 0.00050 -0.00014 ) + 16 O ( -0.00039 -0.00838 -0.00406 ) + 17 O ( 0.00039 0.00838 0.00406 ) + 18 O ( -0.00773 -0.00401 -0.00647 ) + 19 O ( 0.00773 0.00401 0.00647 ) + 20 H ( -0.00179 0.00178 0.00117 ) + 21 H ( 0.00179 -0.00178 -0.00117 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.377028E-01 + |F|/nion = 0.179537E-02 + max|Fatom|= 0.134885E-01 ( 0.694eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00564 -0.00666 0.00972 ) + ( -0.01363 0.00446 -0.01797 ) + ( 0.01390 -0.01593 -0.00015 ) + =================================================== + |S| = 0.33858E-01 + pressure = -.441E-03 au + = -.130E+00 Mbar + = -.130E+02 GPa + = -.128E+06 atm + + + dE/da = -0.00589 + dE/db = 0.00446 + dE/dc = -0.00277 + dE/dalpha = 0.17638 + dE/dbeta = -0.09365 + dE/dgamma = 0.09780 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304853E+01 + main loop : 0.180103E+02 + epilogue : 0.369329E-01 + total : 0.210957E+02 + cputime/step: 0.209422E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.132523E+00 0.154096E-02 + dot products : 0.284546E+01 0.330868E-01 + geodesic : 0.240151E+01 0.279245E-01 + ffm_dgemm : 0.448818E+00 0.521882E-02 + fmf_dgemm : 0.189357E+01 0.220183E-01 + m_diagonalize : 0.445127E-01 0.517590E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303046E+00 0.352379E-02 + local pseudopotentials : 0.430989E-02 0.501150E-04 + non-local pseudopotentials : 0.374572E+01 0.435548E-01 + hartree potentials : 0.136404E-01 0.158609E-03 + ion-ion interaction : 0.213277E+01 0.247997E-01 + structure factors : 0.116184E+00 0.135098E-02 + phase factors : 0.660419E-04 0.767930E-06 + masking and packing : 0.394729E+00 0.458987E-02 + queue fft : 0.398834E+01 0.463760E-01 + queue fft (serial) : 0.215249E+01 0.250289E-01 + queue fft (message passing): 0.148988E+01 0.173242E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 111 -208.52507106 -3.3D-03 0.17638 0.05083 0.00037 0.00096 8192.6 + ok ok + + Forcing step in negative mode 1 eval=-2.4D+01 grad= 1.7D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969848132365 48.00000000000000 3.0151867635197505E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.134 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.390 0.768 9.614 > + reciprocal: b1=< 0.934 0.000 0.135 > + b2=< -0.011 0.573 -0.047 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.478 beta= 98.109 gamma= 88.854 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64264556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084990026E+03 -0.52951E-03 0.10152E+00 + 20 -0.2084999620E+03 -0.68321E-05 0.22907E-04 + 30 -0.2084999776E+03 -0.25321E-06 0.43494E-06 + 40 -0.2084999783E+03 -0.11063E-07 0.24232E-07 + 50 -0.2084999783E+03 -0.97872E-09 0.38136E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084999783E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2425565734E+02 ( 0.50533E+00/electron) + hartree energy : 0.4594133944E+02 ( 0.95711E+00/electron) + exc-corr energy : -0.5248234078E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.2021890153E+03 ( -0.96280E+01/ion) + + kinetic (planewave) : 0.1473197238E+03 ( 0.30692E+01/electron) + V_local (planewave) : -0.1438774412E+03 ( -0.29974E+01/electron) + V_nl (planewave) : -0.3212244347E+01 ( -0.66922E-01/electron) + V_Coul (planewave) : 0.9188267887E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6785705981E+02 ( -0.14137E+01/electron) + Virial Coefficient : -0.8353536328E+00 + + orbital energies: + 0.7054592E+00 ( 19.197eV) + 0.6082087E+00 ( 16.550eV) + 0.5779449E+00 ( 15.727eV) + 0.5633610E+00 ( 15.330eV) + 0.5600433E+00 ( 15.240eV) + 0.5487577E+00 ( 14.933eV) + 0.5449593E+00 ( 14.829eV) + 0.5425855E+00 ( 14.765eV) + 0.5324678E+00 ( 14.489eV) + 0.5143980E+00 ( 13.998eV) + 0.5085305E+00 ( 13.838eV) + 0.4933381E+00 ( 13.425eV) + 0.4747010E+00 ( 12.917eV) + 0.4688068E+00 ( 12.757eV) + 0.4621994E+00 ( 12.577eV) + 0.4333759E+00 ( 11.793eV) + 0.4234382E+00 ( 11.522eV) + 0.4227812E+00 ( 11.505eV) + 0.4034002E+00 ( 10.977eV) + 0.3921459E+00 ( 10.671eV) + 0.3629337E+00 ( 9.876eV) + 0.3544955E+00 ( 9.646eV) + 0.3379275E+00 ( 9.196eV) + 0.3285949E+00 ( 8.942eV) + 0.3220236E+00 ( 8.763eV) + 0.3191043E+00 ( 8.683eV) + 0.3165930E+00 ( 8.615eV) + 0.2999843E+00 ( 8.163eV) + 0.2734136E+00 ( 7.440eV) + 0.2361728E+00 ( 6.427eV) + 0.2075005E+00 ( 5.646eV) + 0.2039421E+00 ( 5.550eV) + 0.1816857E+00 ( 4.944eV) + 0.1813381E+00 ( 4.934eV) + 0.1694092E+00 ( 4.610eV) + 0.1573235E+00 ( 4.281eV) + -0.5415510E-01 ( -1.474eV) + -0.8926828E-01 ( -2.429eV) + -0.1154712E+00 ( -3.142eV) + -0.1295849E+00 ( -3.526eV) + -0.1353694E+00 ( -3.684eV) + -0.1437175E+00 ( -3.911eV) + -0.1725680E+00 ( -4.696eV) + -0.2265795E+00 ( -6.166eV) + -0.2526739E+00 ( -6.876eV) + -0.2829288E+00 ( -7.699eV) + -0.3052455E+00 ( -8.306eV) + -0.3979546E+00 ( -10.829eV) + + Total PSPW energy : -0.2084999783E+03 === Spin Contamination === @@ -235723,727 +161439,42 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au cputime in seconds prologue : 0.307176E+01 - main loop : 0.139881E+02 - epilogue : 0.358059E-01 - total : 0.170957E+02 - cputime/step: 0.150410E+00 ( 93 evalulations, 41 linesearches) + main loop : 0.184510E+02 + epilogue : 0.376120E-01 + total : 0.215604E+02 + cputime/step: 0.172439E+00 ( 107 evalulations, 47 linesearches) Time spent doing total step - FFTs : 0.114323E+00 0.122928E-02 - dot products : 0.253209E+01 0.272268E-01 - geodesic : 0.252824E+01 0.271853E-01 - ffm_dgemm : 0.497856E+00 0.535329E-02 - fmf_dgemm : 0.198044E+01 0.212950E-01 - m_diagonalize : 0.482240E-01 0.518537E-03 + FFTs : 0.134130E+00 0.125356E-02 + dot products : 0.409203E+01 0.382433E-01 + geodesic : 0.361531E+01 0.337879E-01 + ffm_dgemm : 0.577190E+00 0.539430E-02 + fmf_dgemm : 0.259292E+01 0.242329E-01 + m_diagonalize : 0.561068E-01 0.524363E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.330098E+00 0.354944E-02 - local pseudopotentials : 0.602961E-03 0.648345E-05 - non-local pseudopotentials : 0.326689E+01 0.351279E-01 - hartree potentials : 0.128949E-01 0.138655E-03 - ion-ion interaction : 0.147752E+01 0.158874E-01 - structure factors : 0.108936E+00 0.117136E-02 - phase factors : 0.569820E-04 0.612710E-06 - masking and packing : 0.467657E+00 0.502857E-02 - queue fft : 0.439459E+01 0.472537E-01 - queue fft (serial) : 0.238382E+01 0.256325E-01 - queue fft (message passing): 0.167266E+01 0.179855E-01 + exchange correlation : 0.376509E+00 0.351878E-02 + local pseudopotentials : 0.551224E-03 0.515162E-05 + non-local pseudopotentials : 0.504188E+01 0.471204E-01 + hartree potentials : 0.175586E-01 0.164099E-03 + ion-ion interaction : 0.147884E+01 0.138210E-01 + structure factors : 0.130405E+00 0.121874E-02 + phase factors : 0.669956E-04 0.626127E-06 + masking and packing : 0.498085E+00 0.465500E-02 + queue fft : 0.519706E+01 0.485706E-01 + queue fft (serial) : 0.270761E+01 0.253048E-01 + queue fft (message passing): 0.203480E+01 0.190168E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:39:43 2011 <<< - - -------- - Step 186 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92845319 5.52313062 3.02525636 - 2 Si 14.0000 4.29675087 6.46333571 6.56251512 - 3 Si 14.0000 1.91522509 9.93998423 3.45235828 - 4 Si 14.0000 3.30997897 2.04648210 6.13541319 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16993974 9.33705967 8.75184612 - 7 Mg 12.0000 4.05526431 2.64940666 0.83592535 - 8 O 8.0000 0.10785564 8.33941312 1.62617473 - 9 O 8.0000 5.11734841 3.64705321 7.96159674 - 10 O 8.0000 3.51085450 7.26287249 3.34092057 - 11 O 8.0000 1.71434955 4.72359383 6.24685090 - 12 O 8.0000 0.44714121 6.01874323 9.51529278 - 13 O 8.0000 4.77806284 5.96772310 0.07247870 - 14 O 8.0000 1.24760422 2.24026965 2.39530702 - 15 O 8.0000 3.97759984 9.74619668 7.19246445 - 16 O 8.0000 4.51746957 11.35941191 3.49267763 - 17 O 8.0000 0.70773449 0.62705441 6.09509384 - 18 O 8.0000 0.10944564 7.83963971 5.56603845 - 19 O 8.0000 5.11575841 4.14682662 4.02173303 - 20 H 1.0000 5.47942042 9.39257942 4.82269899 - 21 H 1.0000 -0.25421637 2.59388690 4.76507248 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.484 0.903 9.588 > - a= 6.710 b= 10.980 c= 9.744 - alpha= 84.681 beta= 98.675 gamma= 89.122 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.980 0.000 > - a3=< -1.484 0.903 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.980 c= 9.744 - alpha= 84.681 beta= 98.675 gamma= 89.122 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64158008 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113738E+03 -0.40239E-09 0.32677E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085113738E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452736337E+02 ( 0.51099E+00/electron) - hartree energy : 0.4626258004E+02 ( 0.96380E+00/electron) - exc-corr energy : -0.5249732885E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021573067E+03 ( -0.96265E+01/ion) - - kinetic (planewave) : 0.1474140665E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1442896296E+03 ( -0.30060E+01/electron) - V_nl (planewave) : -0.3243755153E+01 ( -0.67578E-01/electron) - V_Coul (planewave) : 0.9252516009E+02 ( 0.19276E+01/electron) - V_xc. (planewave) : -0.6787847845E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336158553E+00 - - orbital energies: - 0.7168519E+00 ( 19.507eV) - 0.6137788E+00 ( 16.702eV) - 0.5854825E+00 ( 15.932eV) - 0.5708700E+00 ( 15.534eV) - 0.5623902E+00 ( 15.304eV) - 0.5543698E+00 ( 15.085eV) - 0.5519418E+00 ( 15.019eV) - 0.5407181E+00 ( 14.714eV) - 0.5367988E+00 ( 14.607eV) - 0.5205452E+00 ( 14.165eV) - 0.5130837E+00 ( 13.962eV) - 0.4897009E+00 ( 13.326eV) - 0.4810330E+00 ( 13.090eV) - 0.4734613E+00 ( 12.884eV) - 0.4611191E+00 ( 12.548eV) - 0.4337931E+00 ( 11.804eV) - 0.4294403E+00 ( 11.686eV) - 0.4235505E+00 ( 11.525eV) - 0.4078618E+00 ( 11.099eV) - 0.3895015E+00 ( 10.599eV) - 0.3633479E+00 ( 9.887eV) - 0.3575376E+00 ( 9.729eV) - 0.3374116E+00 ( 9.182eV) - 0.3319635E+00 ( 9.033eV) - 0.3232696E+00 ( 8.797eV) - 0.3211605E+00 ( 8.739eV) - 0.3153227E+00 ( 8.580eV) - 0.3014608E+00 ( 8.203eV) - 0.2799917E+00 ( 7.619eV) - 0.2425349E+00 ( 6.600eV) - 0.2068151E+00 ( 5.628eV) - 0.2041855E+00 ( 5.556eV) - 0.1871413E+00 ( 5.092eV) - 0.1819131E+00 ( 4.950eV) - 0.1714136E+00 ( 4.664eV) - 0.1571597E+00 ( 4.277eV) - -0.4932200E-01 ( -1.342eV) - -0.8473523E-01 ( -2.306eV) - -0.1097387E+00 ( -2.986eV) - -0.1287506E+00 ( -3.504eV) - -0.1290553E+00 ( -3.512eV) - -0.1444098E+00 ( -3.930eV) - -0.1699129E+00 ( -4.624eV) - -0.2277864E+00 ( -6.198eV) - -0.2459456E+00 ( -6.693eV) - -0.2852641E+00 ( -7.762eV) - -0.3026145E+00 ( -8.235eV) - -0.3977047E+00 ( -10.822eV) - - Total PSPW energy : -0.2085113738E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00180 -0.00241 0.00092 ) - 2 Si ( 0.00180 0.00241 -0.00092 ) - 3 Si ( 0.00110 0.00504 0.00424 ) - 4 Si ( -0.00110 -0.00504 -0.00424 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00160 0.00082 0.00249 ) - 7 Mg ( 0.00160 -0.00082 -0.00249 ) - 8 O ( -0.01281 0.01108 -0.02048 ) - 9 O ( 0.01281 -0.01108 0.02048 ) - 10 O ( -0.00639 -0.00873 0.00076 ) - 11 O ( 0.00639 0.00873 -0.00076 ) - 12 O ( 0.00084 0.00786 -0.00126 ) - 13 O ( -0.00084 -0.00786 0.00126 ) - 14 O ( 0.00181 0.00890 -0.00242 ) - 15 O ( -0.00181 -0.00890 0.00242 ) - 16 O ( 0.00223 0.00478 0.00064 ) - 17 O ( -0.00223 -0.00478 -0.00064 ) - 18 O ( 0.00098 0.00555 -0.00258 ) - 19 O ( -0.00098 -0.00555 0.00258 ) - 20 H ( -0.00008 0.00427 -0.00063 ) - 21 H ( 0.00008 -0.00427 0.00063 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.474442E-01 - |F|/nion = 0.225925E-02 - max|Fatom|= 0.265758E-01 ( 1.367eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00399 0.00588 0.00872 ) - ( 0.00988 -0.00562 -0.00439 ) - ( 0.01373 -0.00443 0.00573 ) - =================================================== - |S| = 0.22715E-01 - pressure = 0.137E-02 au - = 0.403E+00 Mbar - = 0.403E+02 GPa - = 0.397E+06 atm - - - dE/da = 0.00414 - dE/db = -0.00562 - dE/dc = 0.00390 - dE/dalpha = 0.04924 - dE/dbeta = -0.09257 - dE/dgamma = -0.05698 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221740E+00 - main loop : 0.569896E+01 - epilogue : 0.364220E-01 - total : 0.595712E+01 - cputime/step: 0.113979E+01 ( 5 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.345860E-01 0.691719E-02 - dot products : 0.378205E+00 0.756411E-01 - geodesic : 0.942271E-01 0.188454E-01 - ffm_dgemm : 0.142288E-01 0.284576E-02 - fmf_dgemm : 0.449634E-01 0.899267E-02 - m_diagonalize : 0.237203E-02 0.474405E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176821E-01 0.353642E-02 - local pseudopotentials : 0.468659E-02 0.937319E-03 - non-local pseudopotentials : 0.577931E+00 0.115586E+00 - hartree potentials : 0.693560E-03 0.138712E-03 - ion-ion interaction : 0.124088E+01 0.248175E+00 - structure factors : 0.317509E-01 0.635018E-02 - phase factors : 0.579357E-04 0.115871E-04 - masking and packing : 0.492475E-01 0.984950E-02 - queue fft : 0.231853E+00 0.463706E-01 - queue fft (serial) : 0.126630E+00 0.253259E-01 - queue fft (message passing): 0.867970E-01 0.173594E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 186 -208.51137377 -1.9D-05 0.16737 0.05444 0.00004 0.00024 10141.5 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990490123541 47.99999999999999 9.5098764589351958E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.706 0.098 0.000 > - a2=< 0.000 10.989 0.000 > - a3=< -1.501 0.908 9.585 > - reciprocal: b1=< 0.937 0.000 0.147 > - b2=< -0.008 0.572 -0.055 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.707 b= 10.989 c= 9.744 - alpha= 84.651 beta= 98.782 gamma= 89.162 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64104501 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085007074E+03 -0.49762E-04 0.64430E-02 - 20 -0.2085008022E+03 -0.10897E-05 0.29733E-05 - 30 -0.2085008050E+03 -0.50278E-07 0.97763E-07 - 40 -0.2085008051E+03 -0.19144E-08 0.35826E-08 - 50 -0.2085008051E+03 -0.96898E-09 0.18992E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085008051E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452747830E+02 ( 0.51099E+00/electron) - hartree energy : 0.4640686248E+02 ( 0.96681E+00/electron) - exc-corr energy : -0.5249289457E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020019356E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1473731693E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1445653919E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.3220614812E+01 ( -0.67096E-01/electron) - V_Coul (planewave) : 0.9281372496E+02 ( 0.19336E+01/electron) - V_xc. (planewave) : -0.6787340925E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335689026E+00 - - orbital energies: - 0.7195370E+00 ( 19.580eV) - 0.6136502E+00 ( 16.698eV) - 0.5857968E+00 ( 15.940eV) - 0.5723088E+00 ( 15.573eV) - 0.5632617E+00 ( 15.327eV) - 0.5554102E+00 ( 15.114eV) - 0.5522069E+00 ( 15.026eV) - 0.5387872E+00 ( 14.661eV) - 0.5376642E+00 ( 14.631eV) - 0.5210364E+00 ( 14.178eV) - 0.5132958E+00 ( 13.968eV) - 0.4891851E+00 ( 13.312eV) - 0.4807442E+00 ( 13.082eV) - 0.4744548E+00 ( 12.911eV) - 0.4599286E+00 ( 12.515eV) - 0.4335722E+00 ( 11.798eV) - 0.4294565E+00 ( 11.686eV) - 0.4227706E+00 ( 11.504eV) - 0.4089053E+00 ( 11.127eV) - 0.3882206E+00 ( 10.564eV) - 0.3640822E+00 ( 9.907eV) - 0.3581885E+00 ( 9.747eV) - 0.3381360E+00 ( 9.201eV) - 0.3317428E+00 ( 9.027eV) - 0.3232978E+00 ( 8.797eV) - 0.3211039E+00 ( 8.738eV) - 0.3142404E+00 ( 8.551eV) - 0.3012782E+00 ( 8.198eV) - 0.2810790E+00 ( 7.649eV) - 0.2423902E+00 ( 6.596eV) - 0.2061527E+00 ( 5.610eV) - 0.2028539E+00 ( 5.520eV) - 0.1872404E+00 ( 5.095eV) - 0.1807496E+00 ( 4.918eV) - 0.1711578E+00 ( 4.657eV) - 0.1570529E+00 ( 4.274eV) - -0.4853689E-01 ( -1.321eV) - -0.8466027E-01 ( -2.304eV) - -0.1099438E+00 ( -2.992eV) - -0.1289703E+00 ( -3.509eV) - -0.1296614E+00 ( -3.528eV) - -0.1445463E+00 ( -3.933eV) - -0.1695628E+00 ( -4.614eV) - -0.2281219E+00 ( -6.208eV) - -0.2458814E+00 ( -6.691eV) - -0.2869793E+00 ( -7.809eV) - -0.3019058E+00 ( -8.215eV) - -0.3984304E+00 ( -10.842eV) - - Total PSPW energy : -0.2085008051E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308652E+01 - main loop : 0.143739E+02 - epilogue : 0.390141E-01 - total : 0.174995E+02 - cputime/step: 0.149729E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.117186E+00 0.122069E-02 - dot products : 0.264325E+01 0.275339E-01 - geodesic : 0.266469E+01 0.277571E-01 - ffm_dgemm : 0.511072E+00 0.532367E-02 - fmf_dgemm : 0.203573E+01 0.212055E-01 - m_diagonalize : 0.494392E-01 0.514992E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339606E+00 0.353756E-02 - local pseudopotentials : 0.608921E-03 0.634293E-05 - non-local pseudopotentials : 0.333020E+01 0.346896E-01 - hartree potentials : 0.129919E-01 0.135332E-03 - ion-ion interaction : 0.147766E+01 0.153923E-01 - structure factors : 0.110259E+00 0.114853E-02 - phase factors : 0.641346E-04 0.668069E-06 - masking and packing : 0.480743E+00 0.500774E-02 - queue fft : 0.451375E+01 0.470183E-01 - queue fft (serial) : 0.245706E+01 0.255943E-01 - queue fft (message passing): 0.170792E+01 0.177908E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:40:06 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:25:09 2011 <<< Line search: - step= 1.00 grad=-9.4D-04 hess= 1.2D-02 energy= -208.500805 mode=bracket - new step= 0.04 predicted energy= -208.511393 + step= 0.90 grad=-9.4D-03 hess= 4.1D-02 energy= -208.499978 mode=bracket + new step= 0.11 predicted energy= -208.525606 **************************************************** * * * NWPW PSPW Calculation * @@ -236459,7 +161490,286 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:06 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:25:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995674490054 48.00000000000000 4.3255099463124225E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.368 0.696 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.905 beta= 97.991 gamma= 88.919 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64182252 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085196229E+03 -0.41852E-03 0.77594E-01 + 20 -0.2085203837E+03 -0.52453E-05 0.17837E-04 + 30 -0.2085203956E+03 -0.19700E-06 0.31818E-06 + 40 -0.2085203962E+03 -0.83387E-08 0.16172E-07 + 50 -0.2085203962E+03 -0.92430E-09 0.26835E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203962E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414536159E+02 ( 0.50303E+00/electron) + hartree energy : 0.4603561463E+02 ( 0.95908E+00/electron) + exc-corr energy : -0.5250209905E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020114443E+03 ( -0.96196E+01/ion) + + kinetic (planewave) : 0.1474551879E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442242252E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3273430176E+01 ( -0.68196E-01/electron) + V_Coul (planewave) : 0.9207122926E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6788340022E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362528852E+00 + + orbital energies: + 0.7048471E+00 ( 19.180eV) + 0.6112234E+00 ( 16.632eV) + 0.5779173E+00 ( 15.726eV) + 0.5628590E+00 ( 15.316eV) + 0.5565415E+00 ( 15.144eV) + 0.5465007E+00 ( 14.871eV) + 0.5419822E+00 ( 14.748eV) + 0.5417934E+00 ( 14.743eV) + 0.5287107E+00 ( 14.387eV) + 0.5146706E+00 ( 14.005eV) + 0.5053952E+00 ( 13.753eV) + 0.4960650E+00 ( 13.499eV) + 0.4709896E+00 ( 12.816eV) + 0.4645948E+00 ( 12.642eV) + 0.4639292E+00 ( 12.624eV) + 0.4305357E+00 ( 11.716eV) + 0.4250880E+00 ( 11.567eV) + 0.4186045E+00 ( 11.391eV) + 0.4021342E+00 ( 10.943eV) + 0.3885322E+00 ( 10.573eV) + 0.3606897E+00 ( 9.815eV) + 0.3533976E+00 ( 9.617eV) + 0.3407016E+00 ( 9.271eV) + 0.3264246E+00 ( 8.883eV) + 0.3206212E+00 ( 8.725eV) + 0.3198380E+00 ( 8.703eV) + 0.3159834E+00 ( 8.598eV) + 0.2990833E+00 ( 8.139eV) + 0.2729191E+00 ( 7.427eV) + 0.2340324E+00 ( 6.368eV) + 0.2113654E+00 ( 5.752eV) + 0.2032962E+00 ( 5.532eV) + 0.1847226E+00 ( 5.027eV) + 0.1820846E+00 ( 4.955eV) + 0.1660681E+00 ( 4.519eV) + 0.1530266E+00 ( 4.164eV) + -0.5832679E-01 ( -1.587eV) + -0.9349415E-01 ( -2.544eV) + -0.1144106E+00 ( -3.113eV) + -0.1279338E+00 ( -3.481eV) + -0.1367874E+00 ( -3.722eV) + -0.1423393E+00 ( -3.873eV) + -0.1749742E+00 ( -4.761eV) + -0.2281246E+00 ( -6.208eV) + -0.2522192E+00 ( -6.863eV) + -0.2839326E+00 ( -7.726eV) + -0.3129277E+00 ( -8.515eV) + -0.3990175E+00 ( -10.858eV) + + Total PSPW energy : -0.2085203962E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306181E+01 + main loop : 0.176354E+02 + epilogue : 0.370610E-01 + total : 0.207343E+02 + cputime/step: 0.164817E+00 ( 107 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.132590E+00 0.123915E-02 + dot products : 0.366875E+01 0.342873E-01 + geodesic : 0.343580E+01 0.321103E-01 + ffm_dgemm : 0.564907E+00 0.527950E-02 + fmf_dgemm : 0.250238E+01 0.233867E-01 + m_diagonalize : 0.548942E-01 0.513030E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.376706E+00 0.352062E-02 + local pseudopotentials : 0.558138E-03 0.521624E-05 + non-local pseudopotentials : 0.465741E+01 0.435272E-01 + hartree potentials : 0.173120E-01 0.161795E-03 + ion-ion interaction : 0.147843E+01 0.138171E-01 + structure factors : 0.126183E+00 0.117928E-02 + phase factors : 0.870228E-04 0.813297E-06 + masking and packing : 0.476002E+00 0.444862E-02 + queue fft : 0.503490E+01 0.470551E-01 + queue fft (serial) : 0.268557E+01 0.250988E-01 + queue fft (message passing): 0.191724E+01 0.179181E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:25:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:30 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -236544,20 +161854,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.484 0.904 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.981 c= 9.744 - alpha= 84.679 beta= 98.680 gamma= 89.124 - omega= 706.3 + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.688 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.951 beta= 97.978 gamma= 88.926 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64155819 + madelung= 1.64173523 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -236572,86 +161882,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:25:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085113122E+03 -0.50912E-04 0.59291E-02 - 20 -0.2085114094E+03 -0.10701E-05 0.30014E-05 - 30 -0.2085114122E+03 -0.50021E-07 0.92998E-07 - 40 -0.2085114123E+03 -0.18976E-08 0.36537E-08 - 50 -0.2085114123E+03 -0.68363E-09 0.33504E-10 + 10 -0.2085212669E+03 -0.52945E-05 0.91262E-03 + 20 -0.2085212765E+03 -0.66227E-07 0.22724E-06 + 30 -0.2085212767E+03 -0.24599E-08 0.39251E-08 + 40 -0.2085212767E+03 -0.89804E-09 0.66528E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:25:45 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085114123E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452730164E+02 ( 0.51099E+00/electron) - hartree energy : 0.4626879183E+02 ( 0.96393E+00/electron) - exc-corr energy : -0.5249722201E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021510710E+03 ( -0.96262E+01/ion) + total energy : -0.2085212767E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413323645E+02 ( 0.50278E+00/electron) + hartree energy : 0.4604814301E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5250448126E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019884491E+03 ( -0.96185E+01/ion) - kinetic (planewave) : 0.1474135109E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443019254E+03 ( -0.30063E+01/electron) - V_nl (planewave) : -0.3243496630E+01 ( -0.67573E-01/electron) - V_Coul (planewave) : 0.9253758367E+02 ( 0.19279E+01/electron) - V_xc. (planewave) : -0.6787837091E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336156469E+00 + kinetic (planewave) : 0.1474711232E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442672057E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3280406838E+01 ( -0.68342E-01/electron) + V_Coul (planewave) : 0.9209628603E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788656023E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363527997E+00 orbital energies: - 0.7169629E+00 ( 19.510eV) - 0.6137749E+00 ( 16.702eV) - 0.5854941E+00 ( 15.932eV) - 0.5709174E+00 ( 15.536eV) - 0.5624072E+00 ( 15.304eV) - 0.5544051E+00 ( 15.086eV) - 0.5519524E+00 ( 15.020eV) - 0.5406408E+00 ( 14.712eV) - 0.5368254E+00 ( 14.608eV) - 0.5205661E+00 ( 14.165eV) - 0.5130964E+00 ( 13.962eV) - 0.4896845E+00 ( 13.325eV) - 0.4810210E+00 ( 13.089eV) - 0.4735020E+00 ( 12.885eV) - 0.4610729E+00 ( 12.547eV) - 0.4337756E+00 ( 11.804eV) - 0.4294305E+00 ( 11.685eV) - 0.4235114E+00 ( 11.524eV) - 0.4078997E+00 ( 11.100eV) - 0.3894479E+00 ( 10.597eV) - 0.3633734E+00 ( 9.888eV) - 0.3575567E+00 ( 9.730eV) - 0.3374328E+00 ( 9.182eV) - 0.3319565E+00 ( 9.033eV) - 0.3232774E+00 ( 8.797eV) - 0.3211612E+00 ( 8.739eV) - 0.3152788E+00 ( 8.579eV) - 0.3014530E+00 ( 8.203eV) - 0.2800275E+00 ( 7.620eV) - 0.2425295E+00 ( 6.600eV) - 0.2067889E+00 ( 5.627eV) - 0.2041323E+00 ( 5.555eV) - 0.1871441E+00 ( 5.092eV) - 0.1818663E+00 ( 4.949eV) - 0.1714006E+00 ( 4.664eV) - 0.1571603E+00 ( 4.277eV) - -0.4928381E-01 ( -1.341eV) - -0.8472811E-01 ( -2.306eV) - -0.1097420E+00 ( -2.986eV) - -0.1287557E+00 ( -3.504eV) - -0.1290775E+00 ( -3.512eV) - -0.1444123E+00 ( -3.930eV) - -0.1698937E+00 ( -4.623eV) - -0.2277975E+00 ( -6.199eV) - -0.2459411E+00 ( -6.692eV) - -0.2853319E+00 ( -7.764eV) - -0.3025814E+00 ( -8.234eV) - -0.3977314E+00 ( -10.823eV) + 0.7047781E+00 ( 19.178eV) + 0.6115440E+00 ( 16.641eV) + 0.5779388E+00 ( 15.727eV) + 0.5628743E+00 ( 15.317eV) + 0.5564238E+00 ( 15.141eV) + 0.5468343E+00 ( 14.880eV) + 0.5416770E+00 ( 14.740eV) + 0.5411717E+00 ( 14.726eV) + 0.5283315E+00 ( 14.377eV) + 0.5146596E+00 ( 14.005eV) + 0.5050736E+00 ( 13.744eV) + 0.4962770E+00 ( 13.504eV) + 0.4708443E+00 ( 12.812eV) + 0.4645225E+00 ( 12.640eV) + 0.4634289E+00 ( 12.611eV) + 0.4302074E+00 ( 11.707eV) + 0.4254280E+00 ( 11.577eV) + 0.4180884E+00 ( 11.377eV) + 0.4019610E+00 ( 10.938eV) + 0.3880812E+00 ( 10.560eV) + 0.3604549E+00 ( 9.809eV) + 0.3533927E+00 ( 9.616eV) + 0.3409874E+00 ( 9.279eV) + 0.3262345E+00 ( 8.877eV) + 0.3205162E+00 ( 8.722eV) + 0.3198686E+00 ( 8.704eV) + 0.3157481E+00 ( 8.592eV) + 0.2989418E+00 ( 8.135eV) + 0.2729280E+00 ( 7.427eV) + 0.2338028E+00 ( 6.362eV) + 0.2118076E+00 ( 5.764eV) + 0.2032470E+00 ( 5.531eV) + 0.1850429E+00 ( 5.035eV) + 0.1821408E+00 ( 4.956eV) + 0.1656834E+00 ( 4.509eV) + 0.1524534E+00 ( 4.149eV) + -0.5878642E-01 ( -1.600eV) + -0.9397947E-01 ( -2.557eV) + -0.1142222E+00 ( -3.108eV) + -0.1277995E+00 ( -3.478eV) + -0.1369384E+00 ( -3.726eV) + -0.1422720E+00 ( -3.871eV) + -0.1752318E+00 ( -4.768eV) + -0.2282842E+00 ( -6.212eV) + -0.2521736E+00 ( -6.862eV) + -0.2840773E+00 ( -7.730eV) + -0.3138273E+00 ( -8.540eV) + -0.3991851E+00 ( -10.862eV) - Total PSPW energy : -0.2085114123E+03 + Total PSPW energy : -0.2085212767E+03 === Spin Contamination === @@ -236687,43 +161996,848 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309210E+01 - main loop : 0.147004E+02 - epilogue : 0.385249E-01 - total : 0.178310E+02 - cputime/step: 0.150004E+00 ( 98 evalulations, 43 linesearches) + prologue : 0.305081E+01 + main loop : 0.121739E+02 + epilogue : 0.369101E-01 + total : 0.152616E+02 + cputime/step: 0.158103E+00 ( 77 evalulations, 33 linesearches) Time spent doing total step - FFTs : 0.119988E+00 0.122437E-02 - dot products : 0.271039E+01 0.276570E-01 - geodesic : 0.272703E+01 0.278268E-01 - ffm_dgemm : 0.520238E+00 0.530855E-02 - fmf_dgemm : 0.207753E+01 0.211993E-01 - m_diagonalize : 0.505855E-01 0.516179E-03 + FFTs : 0.956345E-01 0.124201E-02 + dot products : 0.239884E+01 0.311537E-01 + geodesic : 0.224204E+01 0.291174E-01 + ffm_dgemm : 0.389738E+00 0.506153E-02 + fmf_dgemm : 0.167894E+01 0.218044E-01 + m_diagonalize : 0.386298E-01 0.501685E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347316E+00 0.354404E-02 - local pseudopotentials : 0.634909E-03 0.647866E-05 - non-local pseudopotentials : 0.343511E+01 0.350522E-01 - hartree potentials : 0.136585E-01 0.139373E-03 - ion-ion interaction : 0.147749E+01 0.150765E-01 - structure factors : 0.110641E+00 0.112899E-02 - phase factors : 0.538826E-04 0.549822E-06 - masking and packing : 0.491021E+00 0.501042E-02 - queue fft : 0.461917E+01 0.471344E-01 - queue fft (serial) : 0.250565E+01 0.255679E-01 - queue fft (message passing): 0.175602E+01 0.179185E-01 + exchange correlation : 0.271411E+00 0.352482E-02 + local pseudopotentials : 0.613928E-03 0.797309E-05 + non-local pseudopotentials : 0.310441E+01 0.403170E-01 + hartree potentials : 0.118525E-01 0.153929E-03 + ion-ion interaction : 0.118274E+01 0.153603E-01 + structure factors : 0.944419E-01 0.122652E-02 + phase factors : 0.629425E-04 0.817435E-06 + masking and packing : 0.339159E+00 0.440467E-02 + queue fft : 0.354543E+01 0.460446E-01 + queue fft (serial) : 0.192211E+01 0.249624E-01 + queue fft (message passing): 0.132215E+01 0.171708E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:40:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:25:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.364 0.683 9.625 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 85.982 beta= 97.970 gamma= 88.931 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64167725 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085247937E+03 -0.25778E-05 0.41164E-03 + 20 -0.2085247983E+03 -0.32332E-07 0.10385E-06 + 30 -0.2085247984E+03 -0.11591E-08 0.23843E-08 + 40 -0.2085247984E+03 -0.83188E-09 0.68834E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085247984E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2412504464E+02 ( 0.50261E+00/electron) + hartree energy : 0.4605993247E+02 ( 0.95958E+00/electron) + exc-corr energy : -0.5250671358E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019727239E+03 ( -0.96177E+01/ion) + + kinetic (planewave) : 0.1474895106E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1443053738E+03 ( -0.30064E+01/electron) + V_nl (planewave) : -0.3289430184E+01 ( -0.68530E-01/electron) + V_Coul (planewave) : 0.9211986494E+02 ( 0.19192E+01/electron) + V_xc. (planewave) : -0.6788952693E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364287431E+00 + + orbital energies: + 0.7047027E+00 ( 19.176eV) + 0.6117910E+00 ( 16.648eV) + 0.5781233E+00 ( 15.732eV) + 0.5628935E+00 ( 15.317eV) + 0.5563768E+00 ( 15.140eV) + 0.5470918E+00 ( 14.887eV) + 0.5415269E+00 ( 14.736eV) + 0.5404658E+00 ( 14.707eV) + 0.5279278E+00 ( 14.366eV) + 0.5147724E+00 ( 14.008eV) + 0.5048172E+00 ( 13.737eV) + 0.4964226E+00 ( 13.508eV) + 0.4709224E+00 ( 12.815eV) + 0.4644711E+00 ( 12.639eV) + 0.4628869E+00 ( 12.596eV) + 0.4299256E+00 ( 11.699eV) + 0.4255560E+00 ( 11.580eV) + 0.4177695E+00 ( 11.368eV) + 0.4018786E+00 ( 10.936eV) + 0.3875594E+00 ( 10.546eV) + 0.3601973E+00 ( 9.802eV) + 0.3533407E+00 ( 9.615eV) + 0.3412152E+00 ( 9.285eV) + 0.3262208E+00 ( 8.877eV) + 0.3204312E+00 ( 8.719eV) + 0.3199231E+00 ( 8.706eV) + 0.3155084E+00 ( 8.585eV) + 0.2988566E+00 ( 8.132eV) + 0.2729049E+00 ( 7.426eV) + 0.2336601E+00 ( 6.358eV) + 0.2121326E+00 ( 5.772eV) + 0.2032151E+00 ( 5.530eV) + 0.1852926E+00 ( 5.042eV) + 0.1822263E+00 ( 4.959eV) + 0.1653670E+00 ( 4.500eV) + 0.1521655E+00 ( 4.141eV) + -0.5903756E-01 ( -1.607eV) + -0.9435984E-01 ( -2.568eV) + -0.1140323E+00 ( -3.103eV) + -0.1277244E+00 ( -3.476eV) + -0.1369925E+00 ( -3.728eV) + -0.1422362E+00 ( -3.870eV) + -0.1753484E+00 ( -4.772eV) + -0.2283676E+00 ( -6.214eV) + -0.2521318E+00 ( -6.861eV) + -0.2841487E+00 ( -7.732eV) + -0.3143682E+00 ( -8.554eV) + -0.3992689E+00 ( -10.865eV) + + Total PSPW energy : -0.2085247984E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304487E+01 + main loop : 0.116356E+02 + epilogue : 0.376549E-01 + total : 0.147182E+02 + cputime/step: 0.157239E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.923083E-01 0.124741E-02 + dot products : 0.227065E+01 0.306845E-01 + geodesic : 0.195181E+01 0.263758E-01 + ffm_dgemm : 0.367360E+00 0.496433E-02 + fmf_dgemm : 0.155050E+01 0.209527E-01 + m_diagonalize : 0.368416E-01 0.497860E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260765E+00 0.352385E-02 + local pseudopotentials : 0.571012E-03 0.771639E-05 + non-local pseudopotentials : 0.300675E+01 0.406317E-01 + hartree potentials : 0.115857E-01 0.156564E-03 + ion-ion interaction : 0.118244E+01 0.159789E-01 + structure factors : 0.931518E-01 0.125881E-02 + phase factors : 0.669956E-04 0.905346E-06 + masking and packing : 0.331969E+00 0.448607E-02 + queue fft : 0.343237E+01 0.463833E-01 + queue fft (serial) : 0.185362E+01 0.250489E-01 + queue fft (message passing): 0.128221E+01 0.173271E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995490188554 48.00000000000000 4.5098114462405192E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.688 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.951 beta= 97.978 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64173523 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:26:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212761E+03 -0.21759E-05 0.40530E-03 + 20 -0.2085212800E+03 -0.26336E-07 0.84673E-07 + 30 -0.2085212801E+03 -0.90253E-09 0.17428E-08 + 40 -0.2085212801E+03 -0.78344E-09 0.54277E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212801E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413309223E+02 ( 0.50277E+00/electron) + hartree energy : 0.4604705269E+02 ( 0.95931E+00/electron) + exc-corr energy : -0.5250446866E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019893945E+03 ( -0.96185E+01/ion) + + kinetic (planewave) : 0.1474710479E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442651215E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3280396068E+01 ( -0.68342E-01/electron) + V_Coul (planewave) : 0.9209410537E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788654353E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363536940E+00 + + orbital energies: + 0.7047907E+00 ( 19.178eV) + 0.6115295E+00 ( 16.641eV) + 0.5779375E+00 ( 15.727eV) + 0.5628657E+00 ( 15.316eV) + 0.5564177E+00 ( 15.141eV) + 0.5468378E+00 ( 14.880eV) + 0.5416691E+00 ( 14.740eV) + 0.5411604E+00 ( 14.726eV) + 0.5283259E+00 ( 14.377eV) + 0.5146695E+00 ( 14.005eV) + 0.5050758E+00 ( 13.744eV) + 0.4962726E+00 ( 13.504eV) + 0.4708641E+00 ( 12.813eV) + 0.4645144E+00 ( 12.640eV) + 0.4634311E+00 ( 12.611eV) + 0.4302090E+00 ( 11.707eV) + 0.4254098E+00 ( 11.576eV) + 0.4180833E+00 ( 11.377eV) + 0.4019567E+00 ( 10.938eV) + 0.3880931E+00 ( 10.561eV) + 0.3604496E+00 ( 9.808eV) + 0.3533959E+00 ( 9.616eV) + 0.3409858E+00 ( 9.279eV) + 0.3262389E+00 ( 8.877eV) + 0.3205126E+00 ( 8.722eV) + 0.3198676E+00 ( 8.704eV) + 0.3157418E+00 ( 8.592eV) + 0.2989449E+00 ( 8.135eV) + 0.2729150E+00 ( 7.426eV) + 0.2338047E+00 ( 6.362eV) + 0.2118066E+00 ( 5.764eV) + 0.2032458E+00 ( 5.531eV) + 0.1850323E+00 ( 5.035eV) + 0.1821395E+00 ( 4.956eV) + 0.1656816E+00 ( 4.508eV) + 0.1524638E+00 ( 4.149eV) + -0.5879294E-01 ( -1.600eV) + -0.9397648E-01 ( -2.557eV) + -0.1142273E+00 ( -3.108eV) + -0.1277967E+00 ( -3.478eV) + -0.1369379E+00 ( -3.726eV) + -0.1422748E+00 ( -3.872eV) + -0.1752402E+00 ( -4.769eV) + -0.2282890E+00 ( -6.212eV) + -0.2521682E+00 ( -6.862eV) + -0.2840897E+00 ( -7.731eV) + -0.3138171E+00 ( -8.539eV) + -0.3991835E+00 ( -10.862eV) + + Total PSPW energy : -0.2085212801E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305924E+01 + main loop : 0.121194E+02 + epilogue : 0.364239E-01 + total : 0.152150E+02 + cputime/step: 0.168325E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.912807E-01 0.126779E-02 + dot products : 0.256385E+01 0.356090E-01 + geodesic : 0.202217E+01 0.280856E-01 + ffm_dgemm : 0.379389E+00 0.526930E-02 + fmf_dgemm : 0.161582E+01 0.224420E-01 + m_diagonalize : 0.371983E-01 0.516643E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253633E+00 0.352269E-02 + local pseudopotentials : 0.578880E-03 0.804000E-05 + non-local pseudopotentials : 0.336285E+01 0.467063E-01 + hartree potentials : 0.114653E-01 0.159240E-03 + ion-ion interaction : 0.118266E+01 0.164258E-01 + structure factors : 0.957222E-01 0.132947E-02 + phase factors : 0.689030E-04 0.956986E-06 + masking and packing : 0.335865E+00 0.466479E-02 + queue fft : 0.345077E+01 0.479273E-01 + queue fft (serial) : 0.180909E+01 0.251262E-01 + queue fft (message passing): 0.134196E+01 0.186383E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:15 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.366 0.688 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.951 beta= 97.978 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64173523 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:26:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212862E+03 -0.17510E-07 0.32501E-05 + 20 -0.2085212862E+03 -0.36687E-09 0.16033E-08 + 30 -0.2085212863E+03 -0.24576E-09 0.23639E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212863E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413284826E+02 ( 0.50277E+00/electron) + hartree energy : 0.4604491608E+02 ( 0.95927E+00/electron) + exc-corr energy : -0.5250444009E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019912833E+03 ( -0.96186E+01/ion) + + kinetic (planewave) : 0.1474707920E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442610615E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3280209427E+01 ( -0.68338E-01/electron) + V_Coul (planewave) : 0.9208983215E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788650497E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363550644E+00 + + orbital energies: + 0.7048107E+00 ( 19.179eV) + 0.6115011E+00 ( 16.640eV) + 0.5779341E+00 ( 15.727eV) + 0.5628488E+00 ( 15.316eV) + 0.5564059E+00 ( 15.141eV) + 0.5468461E+00 ( 14.881eV) + 0.5416541E+00 ( 14.739eV) + 0.5411377E+00 ( 14.725eV) + 0.5283152E+00 ( 14.376eV) + 0.5146891E+00 ( 14.006eV) + 0.5050811E+00 ( 13.744eV) + 0.4962642E+00 ( 13.504eV) + 0.4709044E+00 ( 12.814eV) + 0.4644987E+00 ( 12.640eV) + 0.4634357E+00 ( 12.611eV) + 0.4302133E+00 ( 11.707eV) + 0.4253734E+00 ( 11.575eV) + 0.4180734E+00 ( 11.376eV) + 0.4019485E+00 ( 10.938eV) + 0.3881182E+00 ( 10.561eV) + 0.3604396E+00 ( 9.808eV) + 0.3534029E+00 ( 9.617eV) + 0.3409822E+00 ( 9.279eV) + 0.3262489E+00 ( 8.878eV) + 0.3205057E+00 ( 8.721eV) + 0.3198658E+00 ( 8.704eV) + 0.3157306E+00 ( 8.592eV) + 0.2989513E+00 ( 8.135eV) + 0.2728893E+00 ( 7.426eV) + 0.2338096E+00 ( 6.362eV) + 0.2118051E+00 ( 5.764eV) + 0.2032449E+00 ( 5.531eV) + 0.1850122E+00 ( 5.034eV) + 0.1821376E+00 ( 4.956eV) + 0.1656792E+00 ( 4.508eV) + 0.1524846E+00 ( 4.149eV) + -0.5880584E-01 ( -1.600eV) + -0.9396858E-01 ( -2.557eV) + -0.1142381E+00 ( -3.109eV) + -0.1277897E+00 ( -3.477eV) + -0.1369367E+00 ( -3.726eV) + -0.1422794E+00 ( -3.872eV) + -0.1752563E+00 ( -4.769eV) + -0.2282975E+00 ( -6.212eV) + -0.2521565E+00 ( -6.862eV) + -0.2841134E+00 ( -7.731eV) + -0.3137972E+00 ( -8.539eV) + -0.3991798E+00 ( -10.862eV) + + Total PSPW energy : -0.2085212863E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223454E+00 + main loop : 0.754363E+01 + epilogue : 0.381980E-01 + total : 0.780528E+01 + cputime/step: 0.153952E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.620358E-01 0.126604E-02 + dot products : 0.134915E+01 0.275336E-01 + geodesic : 0.124617E+01 0.254320E-01 + ffm_dgemm : 0.244970E+00 0.499938E-02 + fmf_dgemm : 0.103740E+01 0.211714E-01 + m_diagonalize : 0.244830E-01 0.499652E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172686E+00 0.352420E-02 + local pseudopotentials : 0.581026E-03 0.118577E-04 + non-local pseudopotentials : 0.187115E+01 0.381867E-01 + hartree potentials : 0.727606E-02 0.148491E-03 + ion-ion interaction : 0.887120E+00 0.181045E-01 + structure factors : 0.639839E-01 0.130579E-02 + phase factors : 0.679493E-04 0.138672E-05 + masking and packing : 0.217180E+00 0.443225E-02 + queue fft : 0.221533E+01 0.452108E-01 + queue fft (serial) : 0.122462E+01 0.249922E-01 + queue fft (message passing): 0.805334E+00 0.164354E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:23 2011 <<< +warning: line search wanted E= -208.525606 found E= -208.520396 Giving up search, set alpha= 0.01 -------- - Step 187 + Step 112 -------- @@ -236734,45 +162848,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92814070 5.52315274 3.02514675 - 2 Si 14.0000 4.29622595 6.46370016 6.56249170 - 3 Si 14.0000 1.91460561 9.93932835 3.45380638 - 4 Si 14.0000 3.30976103 2.04752456 6.13383207 + 1 Si 14.0000 0.98388584 5.48177018 3.02578318 + 2 Si 14.0000 4.37024629 6.29626025 6.59834558 + 3 Si 14.0000 1.97040260 10.00626986 3.34435535 + 4 Si 14.0000 3.38372952 1.77176057 6.27977341 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16960635 9.33770128 8.75228270 - 7 Mg 12.0000 4.05476029 2.64915163 0.83535574 - 8 O 8.0000 0.10769508 8.33990024 1.62618874 - 9 O 8.0000 5.11667156 3.64695266 7.96144970 - 10 O 8.0000 3.51078385 7.26278603 3.34066384 - 11 O 8.0000 1.71358280 4.72406688 6.24697461 - 12 O 8.0000 0.44611564 6.01914801 9.51503282 - 13 O 8.0000 4.77825100 5.96770489 0.07260562 - 14 O 8.0000 1.24726059 2.24118491 2.39560206 - 15 O 8.0000 3.97710605 9.74566799 7.19203638 - 16 O 8.0000 4.51682325 11.35966918 3.49214736 - 17 O 8.0000 0.70754339 0.62718373 6.09549108 - 18 O 8.0000 0.10901727 7.84009496 5.56569741 - 19 O 8.0000 5.11534938 4.14675794 4.02194104 - 20 H 1.0000 5.47833393 9.39305735 4.82272247 - 21 H 1.0000 -0.25396729 2.59379556 4.76491598 + 6 Mg 12.0000 1.25953845 9.13210188 8.75802511 + 7 Mg 12.0000 4.09459367 2.64592855 0.86610365 + 8 O 8.0000 0.10154623 8.30316710 1.66699836 + 9 O 8.0000 5.25258590 3.47486332 7.95713040 + 10 O 8.0000 3.44816792 7.26010620 3.49302156 + 11 O 8.0000 1.90596420 4.51792423 6.13110720 + 12 O 8.0000 0.60323268 5.80398801 9.55261136 + 13 O 8.0000 4.75089945 5.97404242 0.07151740 + 14 O 8.0000 1.27220935 2.10559259 2.33844430 + 15 O 8.0000 4.08192277 9.67243783 7.28568446 + 16 O 8.0000 4.60600622 11.31170852 3.58748437 + 17 O 8.0000 0.74812591 0.46632190 6.03664440 + 18 O 8.0000 0.14142427 7.68744172 5.65723986 + 19 O 8.0000 5.21270786 4.09058870 3.96688890 + 20 H 1.0000 5.61568014 9.20180949 4.87254898 + 21 H 1.0000 -0.26154801 2.57622094 4.75157978 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.484 0.904 9.588 > - a= 6.710 b= 10.981 c= 9.744 - alpha= 84.679 beta= 98.680 gamma= 89.124 - omega= 706.3 + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.687 9.624 > + a= 6.721 b= 10.966 c= 9.745 + alpha= 85.959 beta= 97.976 gamma= 88.928 + omega= 709.1 reciprocal lattice vectors in a.u. - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -236811,8 +162925,33 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:26:23 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs @@ -236871,20 +163010,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.709 0.103 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.484 0.904 9.588 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.710 b= 10.981 c= 9.744 - alpha= 84.679 beta= 98.680 gamma= 89.124 - omega= 706.3 + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.687 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.959 beta= 97.976 gamma= 88.928 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64155819 + madelung= 1.64172072 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -236899,82 +163038,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:24 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:26:26 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085114123E+03 -0.36003E-09 0.36670E-12 + 10 -0.2085211420E+03 -0.11492E-06 0.27669E-04 + 20 -0.2085211422E+03 -0.16476E-08 0.56575E-08 + 30 -0.2085211422E+03 -0.80782E-09 0.26015E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:25 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:26:35 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085114123E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452730232E+02 ( 0.51099E+00/electron) - hartree energy : 0.4626879254E+02 ( 0.96393E+00/electron) - exc-corr energy : -0.5249722214E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021510710E+03 ( -0.96262E+01/ion) + total energy : -0.2085211422E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413124462E+02 ( 0.50273E+00/electron) + hartree energy : 0.4605003003E+02 ( 0.95938E+00/electron) + exc-corr energy : -0.5250482298E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019845473E+03 ( -0.96183E+01/ion) - kinetic (planewave) : 0.1474135121E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443019270E+03 ( -0.30063E+01/electron) - V_nl (planewave) : -0.3243496777E+01 ( -0.67573E-01/electron) - V_Coul (planewave) : 0.9253758509E+02 ( 0.19279E+01/electron) - V_xc. (planewave) : -0.6787837108E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336156437E+00 + kinetic (planewave) : 0.1474728912E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442737588E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3280934336E+01 ( -0.68353E-01/electron) + V_Coul (planewave) : 0.9210006007E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6788701350E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363682680E+00 orbital energies: - 0.7169628E+00 ( 19.510eV) - 0.6137749E+00 ( 16.702eV) - 0.5854941E+00 ( 15.932eV) - 0.5709174E+00 ( 15.536eV) - 0.5624072E+00 ( 15.304eV) - 0.5544051E+00 ( 15.086eV) - 0.5519524E+00 ( 15.020eV) - 0.5406408E+00 ( 14.712eV) - 0.5368254E+00 ( 14.608eV) - 0.5205661E+00 ( 14.165eV) - 0.5130964E+00 ( 13.962eV) - 0.4896845E+00 ( 13.325eV) - 0.4810210E+00 ( 13.089eV) - 0.4735020E+00 ( 12.885eV) - 0.4610729E+00 ( 12.547eV) - 0.4337756E+00 ( 11.804eV) - 0.4294306E+00 ( 11.685eV) - 0.4235114E+00 ( 11.524eV) - 0.4078997E+00 ( 11.100eV) - 0.3894479E+00 ( 10.597eV) - 0.3633734E+00 ( 9.888eV) - 0.3575567E+00 ( 9.730eV) - 0.3374327E+00 ( 9.182eV) - 0.3319565E+00 ( 9.033eV) - 0.3232774E+00 ( 8.797eV) - 0.3211612E+00 ( 8.739eV) - 0.3152788E+00 ( 8.579eV) - 0.3014530E+00 ( 8.203eV) - 0.2800275E+00 ( 7.620eV) - 0.2425295E+00 ( 6.600eV) - 0.2067889E+00 ( 5.627eV) - 0.2041323E+00 ( 5.555eV) - 0.1871441E+00 ( 5.092eV) - 0.1818663E+00 ( 4.949eV) - 0.1714006E+00 ( 4.664eV) - 0.1571603E+00 ( 4.277eV) - -0.4928380E-01 ( -1.341eV) - -0.8472809E-01 ( -2.306eV) - -0.1097420E+00 ( -2.986eV) - -0.1287557E+00 ( -3.504eV) - -0.1290775E+00 ( -3.512eV) - -0.1444123E+00 ( -3.930eV) - -0.1698937E+00 ( -4.623eV) - -0.2277975E+00 ( -6.199eV) - -0.2459411E+00 ( -6.692eV) - -0.2853319E+00 ( -7.764eV) - -0.3025814E+00 ( -8.234eV) - -0.3977314E+00 ( -10.823eV) + 0.7047651E+00 ( 19.178eV) + 0.6115959E+00 ( 16.643eV) + 0.5779447E+00 ( 15.727eV) + 0.5628768E+00 ( 15.317eV) + 0.5564032E+00 ( 15.141eV) + 0.5468960E+00 ( 14.882eV) + 0.5416235E+00 ( 14.738eV) + 0.5410657E+00 ( 14.723eV) + 0.5282659E+00 ( 14.375eV) + 0.5146640E+00 ( 14.005eV) + 0.5050181E+00 ( 13.742eV) + 0.4963102E+00 ( 13.505eV) + 0.4708515E+00 ( 12.813eV) + 0.4645047E+00 ( 12.640eV) + 0.4633450E+00 ( 12.608eV) + 0.4301498E+00 ( 11.705eV) + 0.4254877E+00 ( 11.578eV) + 0.4180049E+00 ( 11.375eV) + 0.4019361E+00 ( 10.937eV) + 0.3880090E+00 ( 10.558eV) + 0.3604130E+00 ( 9.807eV) + 0.3533906E+00 ( 9.616eV) + 0.3410339E+00 ( 9.280eV) + 0.3262009E+00 ( 8.876eV) + 0.3205072E+00 ( 8.722eV) + 0.3198718E+00 ( 8.704eV) + 0.3157086E+00 ( 8.591eV) + 0.2989157E+00 ( 8.134eV) + 0.2729286E+00 ( 7.427eV) + 0.2337639E+00 ( 6.361eV) + 0.2118850E+00 ( 5.766eV) + 0.2032384E+00 ( 5.530eV) + 0.1851027E+00 ( 5.037eV) + 0.1821496E+00 ( 4.957eV) + 0.1656237E+00 ( 4.507eV) + 0.1523633E+00 ( 4.146eV) + -0.5886523E-01 ( -1.602eV) + -0.9406440E-01 ( -2.560eV) + -0.1141921E+00 ( -3.107eV) + -0.1277817E+00 ( -3.477eV) + -0.1369658E+00 ( -3.727eV) + -0.1422656E+00 ( -3.871eV) + -0.1752765E+00 ( -4.770eV) + -0.2283130E+00 ( -6.213eV) + -0.2521688E+00 ( -6.862eV) + -0.2841031E+00 ( -7.731eV) + -0.3139808E+00 ( -8.544eV) + -0.3992155E+00 ( -10.863eV) - Total PSPW energy : -0.2085114123E+03 + Total PSPW energy : -0.2085211422E+03 === Spin Contamination === @@ -237010,32 +163151,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00182 -0.00236 0.00082 ) - 2 Si ( 0.00182 0.00236 -0.00082 ) - 3 Si ( 0.00110 0.00511 0.00417 ) - 4 Si ( -0.00110 -0.00511 -0.00417 ) + 1 Si ( -0.00375 0.00091 0.00759 ) + 2 Si ( 0.00375 -0.00091 -0.00759 ) + 3 Si ( 0.00283 -0.00497 -0.00124 ) + 4 Si ( -0.00283 0.00497 0.00124 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00156 0.00082 0.00252 ) - 7 Mg ( 0.00156 -0.00082 -0.00252 ) - 8 O ( -0.01274 0.01097 -0.02050 ) - 9 O ( 0.01274 -0.01097 0.02050 ) - 10 O ( -0.00642 -0.00872 0.00069 ) - 11 O ( 0.00642 0.00872 -0.00069 ) - 12 O ( 0.00096 0.00793 -0.00121 ) - 13 O ( -0.00096 -0.00793 0.00121 ) - 14 O ( 0.00186 0.00901 -0.00245 ) - 15 O ( -0.00186 -0.00901 0.00245 ) - 16 O ( 0.00227 0.00469 0.00064 ) - 17 O ( -0.00227 -0.00469 -0.00064 ) - 18 O ( 0.00108 0.00551 -0.00252 ) - 19 O ( -0.00108 -0.00551 0.00252 ) - 20 H ( -0.00006 0.00429 -0.00062 ) - 21 H ( 0.00006 -0.00429 0.00062 ) + 6 Mg ( -0.00389 -0.00245 -0.00157 ) + 7 Mg ( 0.00389 0.00245 0.00157 ) + 8 O ( -0.00187 0.00692 -0.00951 ) + 9 O ( 0.00187 -0.00692 0.00951 ) + 10 O ( 0.00540 0.00198 -0.00886 ) + 11 O ( -0.00540 -0.00198 0.00886 ) + 12 O ( -0.00234 -0.00423 -0.00325 ) + 13 O ( 0.00234 0.00423 0.00325 ) + 14 O ( -0.00287 -0.00012 -0.00051 ) + 15 O ( 0.00287 0.00012 0.00051 ) + 16 O ( -0.00190 -0.01022 0.00098 ) + 17 O ( 0.00190 0.01022 -0.00098 ) + 18 O ( -0.00601 -0.00165 -0.01118 ) + 19 O ( 0.00601 0.00165 0.01118 ) + 20 H ( -0.00173 0.00181 0.00101 ) + 21 H ( 0.00173 -0.00181 -0.00101 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.474232E-01 - |F|/nion = 0.225825E-02 - max|Fatom|= 0.265131E-01 ( 1.363eV/Angstrom) + |F| = 0.375912E-01 + |F|/nion = 0.179005E-02 + max|Fatom|= 0.128025E-01 ( 0.658eV/Angstrom) pseudopotential is not correctly formatted: @@ -237062,23 +163203,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00404 0.00592 0.00879 ) - ( 0.00995 -0.00566 -0.00442 ) - ( 0.01384 -0.00447 0.00578 ) + S = ( -0.00578 -0.00641 0.00914 ) + ( -0.01338 0.00436 -0.01845 ) + ( 0.01332 -0.01642 0.00111 ) =================================================== - |S| = 0.22896E-01 - pressure = 0.139E-02 au - = 0.409E+00 Mbar - = 0.409E+02 GPa - = 0.403E+06 atm + |S| = 0.33829E-01 + pressure = -.103E-03 au + = -.303E-01 Mbar + = -.303E+01 GPa + = -.299E+05 atm - dE/da = 0.00419 - dE/db = -0.00566 - dE/dc = 0.00394 - dE/dalpha = 0.04965 - dE/dbeta = -0.09331 - dE/dgamma = -0.05738 + dE/da = -0.00603 + dE/db = 0.00436 + dE/dc = -0.00149 + dE/dalpha = 0.18181 + dE/dbeta = -0.08974 + dE/dgamma = 0.09579 output psi filename:/scratch/talc2/talc2.movecs @@ -237087,7372 +163228,48 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223799E+00 - main loop : 0.554566E+01 - epilogue : 0.358982E-01 - total : 0.580535E+01 - cputime/step: 0.138641E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.304825E+01 + main loop : 0.130199E+02 + epilogue : 0.381219E-01 + total : 0.161063E+02 + cputime/step: 0.255293E+00 ( 51 evalulations, 22 linesearches) Time spent doing total step - FFTs : 0.325174E-01 0.812936E-02 - dot products : 0.332427E+00 0.831067E-01 - geodesic : 0.425899E-01 0.106475E-01 - ffm_dgemm : 0.133762E-01 0.334406E-02 - fmf_dgemm : 0.391581E-01 0.978953E-02 - m_diagonalize : 0.233197E-02 0.582993E-03 + FFTs : 0.919645E-01 0.180323E-02 + dot products : 0.186084E+01 0.364871E-01 + geodesic : 0.146822E+01 0.287887E-01 + ffm_dgemm : 0.266423E+00 0.522398E-02 + fmf_dgemm : 0.113510E+01 0.222569E-01 + m_diagonalize : 0.271649E-01 0.532646E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141420E-01 0.353551E-02 - local pseudopotentials : 0.465608E-02 0.116402E-02 - non-local pseudopotentials : 0.542993E+00 0.135748E+00 - hartree potentials : 0.608683E-03 0.152171E-03 - ion-ion interaction : 0.124123E+01 0.310308E+00 - structure factors : 0.312631E-01 0.781578E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.441403E-01 0.110351E-01 - queue fft : 0.183995E+00 0.459989E-01 - queue fft (serial) : 0.101291E+00 0.253228E-01 - queue fft (message passing): 0.678868E-01 0.169717E-01 + exchange correlation : 0.180003E+00 0.352947E-02 + local pseudopotentials : 0.463104E-02 0.908048E-04 + non-local pseudopotentials : 0.251118E+01 0.492389E-01 + hartree potentials : 0.810862E-02 0.158992E-03 + ion-ion interaction : 0.183789E+01 0.360370E-01 + structure factors : 0.837948E-01 0.164304E-02 + phase factors : 0.669956E-04 0.131364E-05 + masking and packing : 0.249341E+00 0.488904E-02 + queue fft : 0.239739E+01 0.470077E-01 + queue fft (serial) : 0.128240E+01 0.251451E-01 + queue fft (message passing): 0.908447E+00 0.178127E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:40:30 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:26:39 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 187 -208.51141229 -3.9D-05 0.16773 0.05447 0.00007 0.00037 10182.6 +@ 112 -208.52114222 3.9D-03 0.18181 0.05102 0.00006 0.00015 8304.0 ok ok - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990494668054 48.00000000000000 9.5053319462579111E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.706 0.098 0.000 > - a2=< 0.000 10.990 0.000 > - a3=< -1.505 0.909 9.584 > - reciprocal: b1=< 0.937 0.000 0.147 > - b2=< -0.008 0.572 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.706 b= 10.990 c= 9.744 - alpha= 84.649 beta= 98.804 gamma= 89.166 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64099641 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085010466E+03 -0.85434E-04 0.10907E-01 - 20 -0.2085012092E+03 -0.18515E-05 0.50335E-05 - 30 -0.2085012139E+03 -0.83222E-07 0.16821E-06 - 40 -0.2085012141E+03 -0.30045E-08 0.60290E-08 - 50 -0.2085012141E+03 -0.83958E-09 0.10790E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085012141E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452731627E+02 ( 0.51099E+00/electron) - hartree energy : 0.4645636824E+02 ( 0.96784E+00/electron) - exc-corr energy : -0.5249283824E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019529144E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1473739215E+03 ( 0.30703E+01/electron) - V_local (planewave) : -0.1446652885E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.3220462675E+01 ( -0.67093E-01/electron) - V_Coul (planewave) : 0.9291273648E+02 ( 0.19357E+01/electron) - V_xc. (planewave) : -0.6787359049E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335708515E+00 - - orbital energies: - 0.7206301E+00 ( 19.609eV) - 0.6137914E+00 ( 16.702eV) - 0.5859482E+00 ( 15.945eV) - 0.5727783E+00 ( 15.586eV) - 0.5635048E+00 ( 15.334eV) - 0.5555058E+00 ( 15.116eV) - 0.5522604E+00 ( 15.028eV) - 0.5382355E+00 ( 14.646eV) - 0.5378617E+00 ( 14.636eV) - 0.5211290E+00 ( 14.181eV) - 0.5133357E+00 ( 13.969eV) - 0.4891656E+00 ( 13.311eV) - 0.4807786E+00 ( 13.083eV) - 0.4746412E+00 ( 12.916eV) - 0.4595837E+00 ( 12.506eV) - 0.4335046E+00 ( 11.796eV) - 0.4292919E+00 ( 11.682eV) - 0.4226036E+00 ( 11.500eV) - 0.4090316E+00 ( 11.130eV) - 0.3876168E+00 ( 10.548eV) - 0.3642920E+00 ( 9.913eV) - 0.3583597E+00 ( 9.752eV) - 0.3384281E+00 ( 9.209eV) - 0.3316355E+00 ( 9.024eV) - 0.3233095E+00 ( 8.798eV) - 0.3211612E+00 ( 8.739eV) - 0.3137967E+00 ( 8.539eV) - 0.3011940E+00 ( 8.196eV) - 0.2815162E+00 ( 7.661eV) - 0.2423212E+00 ( 6.594eV) - 0.2060026E+00 ( 5.606eV) - 0.2024202E+00 ( 5.508eV) - 0.1873455E+00 ( 5.098eV) - 0.1804322E+00 ( 4.910eV) - 0.1710211E+00 ( 4.654eV) - 0.1568552E+00 ( 4.268eV) - -0.4832726E-01 ( -1.315eV) - -0.8473052E-01 ( -2.306eV) - -0.1097335E+00 ( -2.986eV) - -0.1289048E+00 ( -3.508eV) - -0.1299539E+00 ( -3.536eV) - -0.1446112E+00 ( -3.935eV) - -0.1694050E+00 ( -4.610eV) - -0.2281984E+00 ( -6.210eV) - -0.2457746E+00 ( -6.688eV) - -0.2874534E+00 ( -7.822eV) - -0.3019012E+00 ( -8.215eV) - -0.3986375E+00 ( -10.848eV) - - Total PSPW energy : -0.2085012141E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308875E+01 - main loop : 0.151694E+02 - epilogue : 0.354700E-01 - total : 0.182936E+02 - cputime/step: 0.148719E+00 ( 102 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.125198E+00 0.122743E-02 - dot products : 0.276456E+01 0.271035E-01 - geodesic : 0.289945E+01 0.284259E-01 - ffm_dgemm : 0.552912E+00 0.542070E-02 - fmf_dgemm : 0.220511E+01 0.216187E-01 - m_diagonalize : 0.535502E-01 0.525002E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.361062E+00 0.353982E-02 - local pseudopotentials : 0.558138E-03 0.547194E-05 - non-local pseudopotentials : 0.341462E+01 0.334766E-01 - hartree potentials : 0.135016E-01 0.132369E-03 - ion-ion interaction : 0.147779E+01 0.144881E-01 - structure factors : 0.111382E+00 0.109198E-02 - phase factors : 0.641346E-04 0.628771E-06 - masking and packing : 0.529577E+00 0.519193E-02 - queue fft : 0.485731E+01 0.476206E-01 - queue fft (serial) : 0.262880E+01 0.257725E-01 - queue fft (message passing): 0.185806E+01 0.182162E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:40:48 2011 <<< - Line search: - step= 1.00 grad=-1.2D-03 hess= 1.1D-02 energy= -208.501214 mode=bracket - new step= 0.05 predicted energy= -208.511446 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.102 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.486 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.981 c= 9.744 - alpha= 84.678 beta= 98.686 gamma= 89.126 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64152760 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113146E+03 -0.84182E-04 0.97545E-02 - 20 -0.2085114753E+03 -0.17499E-05 0.48776E-05 - 30 -0.2085114798E+03 -0.79703E-07 0.15190E-06 - 40 -0.2085114800E+03 -0.29106E-08 0.58930E-08 - 50 -0.2085114800E+03 -0.98616E-09 0.75203E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085114800E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452726134E+02 ( 0.51098E+00/electron) - hartree energy : 0.4627935913E+02 ( 0.96415E+00/electron) - exc-corr energy : -0.5249706922E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021405392E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1474127620E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443228457E+03 ( -0.30067E+01/electron) - V_nl (planewave) : -0.3243146996E+01 ( -0.67566E-01/electron) - V_Coul (planewave) : 0.9255871827E+02 ( 0.19283E+01/electron) - V_xc. (planewave) : -0.6787822621E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336150751E+00 - - orbital energies: - 0.7171655E+00 ( 19.515eV) - 0.6137777E+00 ( 16.702eV) - 0.5855169E+00 ( 15.933eV) - 0.5710055E+00 ( 15.538eV) - 0.5624406E+00 ( 15.305eV) - 0.5544590E+00 ( 15.088eV) - 0.5519706E+00 ( 15.020eV) - 0.5405088E+00 ( 14.708eV) - 0.5368726E+00 ( 14.609eV) - 0.5205996E+00 ( 14.166eV) - 0.5131164E+00 ( 13.963eV) - 0.4896614E+00 ( 13.324eV) - 0.4810055E+00 ( 13.089eV) - 0.4735656E+00 ( 12.886eV) - 0.4609942E+00 ( 12.544eV) - 0.4337478E+00 ( 11.803eV) - 0.4294131E+00 ( 11.685eV) - 0.4234535E+00 ( 11.523eV) - 0.4079550E+00 ( 11.101eV) - 0.3893489E+00 ( 10.595eV) - 0.3634179E+00 ( 9.889eV) - 0.3575901E+00 ( 9.731eV) - 0.3374713E+00 ( 9.183eV) - 0.3319408E+00 ( 9.033eV) - 0.3232937E+00 ( 8.797eV) - 0.3211654E+00 ( 8.739eV) - 0.3151987E+00 ( 8.577eV) - 0.3014393E+00 ( 8.203eV) - 0.2800963E+00 ( 7.622eV) - 0.2425185E+00 ( 6.599eV) - 0.2067463E+00 ( 5.626eV) - 0.2040418E+00 ( 5.552eV) - 0.1871523E+00 ( 5.093eV) - 0.1817898E+00 ( 4.947eV) - 0.1713778E+00 ( 4.663eV) - 0.1571523E+00 ( 4.276eV) - -0.4922141E-01 ( -1.339eV) - -0.8471898E-01 ( -2.305eV) - -0.1097357E+00 ( -2.986eV) - -0.1287592E+00 ( -3.504eV) - -0.1291220E+00 ( -3.514eV) - -0.1444186E+00 ( -3.930eV) - -0.1698604E+00 ( -4.622eV) - -0.2278158E+00 ( -6.199eV) - -0.2459303E+00 ( -6.692eV) - -0.2854426E+00 ( -7.767eV) - -0.3025389E+00 ( -8.233eV) - -0.3977760E+00 ( -10.824eV) - - Total PSPW energy : -0.2085114800E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307299E+01 - main loop : 0.151539E+02 - epilogue : 0.361972E-01 - total : 0.182631E+02 - cputime/step: 0.150039E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.126347E+00 0.125096E-02 - dot products : 0.278920E+01 0.276159E-01 - geodesic : 0.296610E+01 0.293673E-01 - ffm_dgemm : 0.543015E+00 0.537639E-02 - fmf_dgemm : 0.215682E+01 0.213547E-01 - m_diagonalize : 0.521708E-01 0.516542E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.357839E+00 0.354296E-02 - local pseudopotentials : 0.599146E-03 0.593214E-05 - non-local pseudopotentials : 0.337719E+01 0.334376E-01 - hartree potentials : 0.137286E-01 0.135927E-03 - ion-ion interaction : 0.147787E+01 0.146323E-01 - structure factors : 0.109724E+00 0.108637E-02 - phase factors : 0.538826E-04 0.533491E-06 - masking and packing : 0.527974E+00 0.522746E-02 - queue fft : 0.483380E+01 0.478594E-01 - queue fft (serial) : 0.260578E+01 0.257998E-01 - queue fft (message passing): 0.186704E+01 0.184855E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:06 2011 <<< - - -------- - Step 188 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92756860 5.52313300 3.02486980 - 2 Si 14.0000 4.29551944 6.46426277 6.56256638 - 3 Si 14.0000 1.91353061 9.93810213 3.45646435 - 4 Si 14.0000 3.30955743 2.04929365 6.13097183 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16922595 9.33878772 8.75324550 - 7 Mg 12.0000 4.05386210 2.64860806 0.83419069 - 8 O 8.0000 0.10749668 8.34064318 1.62617451 - 9 O 8.0000 5.11559137 3.64675259 7.96126167 - 10 O 8.0000 3.51064809 7.26254503 3.34024114 - 11 O 8.0000 1.71243996 4.72485075 6.24719504 - 12 O 8.0000 0.44454867 6.01976083 9.51455625 - 13 O 8.0000 4.77853937 5.96763495 0.07287993 - 14 O 8.0000 1.24672074 2.24274781 2.39615099 - 15 O 8.0000 3.97636730 9.74464797 7.19128520 - 16 O 8.0000 4.51575838 11.35999797 3.49121789 - 17 O 8.0000 0.70732966 0.62739780 6.09621829 - 18 O 8.0000 0.10837923 7.84079819 5.56513463 - 19 O 8.0000 5.11470881 4.14659759 4.02230156 - 20 H 1.0000 5.47651150 9.39382017 4.82278042 - 21 H 1.0000 -0.25342345 2.59357561 4.76465577 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.709 0.102 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.486 0.904 9.587 > - a= 6.709 b= 10.981 c= 9.744 - alpha= 84.678 beta= 98.686 gamma= 89.126 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:06 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.709 0.102 0.000 > - a2=< 0.000 10.981 0.000 > - a3=< -1.486 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.981 c= 9.744 - alpha= 84.678 beta= 98.686 gamma= 89.126 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64152760 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085114800E+03 -0.42597E-09 0.53060E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085114800E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452726206E+02 ( 0.51098E+00/electron) - hartree energy : 0.4627935990E+02 ( 0.96415E+00/electron) - exc-corr energy : -0.5249706938E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021405392E+03 ( -0.96257E+01/ion) - - kinetic (planewave) : 0.1474127633E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443228477E+03 ( -0.30067E+01/electron) - V_nl (planewave) : -0.3243146912E+01 ( -0.67566E-01/electron) - V_Coul (planewave) : 0.9255871980E+02 ( 0.19283E+01/electron) - V_xc. (planewave) : -0.6787822641E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336150717E+00 - - orbital energies: - 0.7171655E+00 ( 19.515eV) - 0.6137777E+00 ( 16.702eV) - 0.5855169E+00 ( 15.933eV) - 0.5710055E+00 ( 15.538eV) - 0.5624406E+00 ( 15.305eV) - 0.5544590E+00 ( 15.088eV) - 0.5519706E+00 ( 15.020eV) - 0.5405089E+00 ( 14.708eV) - 0.5368726E+00 ( 14.609eV) - 0.5205996E+00 ( 14.166eV) - 0.5131164E+00 ( 13.963eV) - 0.4896614E+00 ( 13.324eV) - 0.4810055E+00 ( 13.089eV) - 0.4735656E+00 ( 12.886eV) - 0.4609942E+00 ( 12.544eV) - 0.4337478E+00 ( 11.803eV) - 0.4294131E+00 ( 11.685eV) - 0.4234535E+00 ( 11.523eV) - 0.4079550E+00 ( 11.101eV) - 0.3893489E+00 ( 10.595eV) - 0.3634179E+00 ( 9.889eV) - 0.3575901E+00 ( 9.731eV) - 0.3374713E+00 ( 9.183eV) - 0.3319408E+00 ( 9.033eV) - 0.3232937E+00 ( 8.797eV) - 0.3211654E+00 ( 8.739eV) - 0.3151987E+00 ( 8.577eV) - 0.3014393E+00 ( 8.203eV) - 0.2800963E+00 ( 7.622eV) - 0.2425185E+00 ( 6.599eV) - 0.2067463E+00 ( 5.626eV) - 0.2040418E+00 ( 5.552eV) - 0.1871523E+00 ( 5.093eV) - 0.1817898E+00 ( 4.947eV) - 0.1713778E+00 ( 4.663eV) - 0.1571523E+00 ( 4.276eV) - -0.4922141E-01 ( -1.339eV) - -0.8471896E-01 ( -2.305eV) - -0.1097357E+00 ( -2.986eV) - -0.1287592E+00 ( -3.504eV) - -0.1291219E+00 ( -3.514eV) - -0.1444185E+00 ( -3.930eV) - -0.1698604E+00 ( -4.622eV) - -0.2278158E+00 ( -6.199eV) - -0.2459303E+00 ( -6.692eV) - -0.2854425E+00 ( -7.767eV) - -0.3025389E+00 ( -8.233eV) - -0.3977760E+00 ( -10.824eV) - - Total PSPW energy : -0.2085114800E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00186 -0.00228 0.00067 ) - 2 Si ( 0.00186 0.00228 -0.00067 ) - 3 Si ( 0.00107 0.00521 0.00404 ) - 4 Si ( -0.00107 -0.00521 -0.00404 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00148 0.00082 0.00252 ) - 7 Mg ( 0.00148 -0.00082 -0.00252 ) - 8 O ( -0.01265 0.01081 -0.02050 ) - 9 O ( 0.01265 -0.01081 0.02050 ) - 10 O ( -0.00646 -0.00865 0.00056 ) - 11 O ( 0.00646 0.00865 -0.00056 ) - 12 O ( 0.00114 0.00803 -0.00111 ) - 13 O ( -0.00114 -0.00803 0.00111 ) - 14 O ( 0.00195 0.00920 -0.00253 ) - 15 O ( -0.00195 -0.00920 0.00253 ) - 16 O ( 0.00234 0.00455 0.00062 ) - 17 O ( -0.00234 -0.00455 -0.00062 ) - 18 O ( 0.00123 0.00543 -0.00244 ) - 19 O ( -0.00123 -0.00543 0.00244 ) - 20 H ( -0.00001 0.00430 -0.00061 ) - 21 H ( 0.00001 -0.00430 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.473519E-01 - |F|/nion = 0.225485E-02 - max|Fatom|= 0.264010E-01 ( 1.358eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00416 0.00602 0.00895 ) - ( 0.01013 -0.00576 -0.00450 ) - ( 0.01410 -0.00455 0.00589 ) - =================================================== - |S| = 0.23324E-01 - pressure = 0.143E-02 au - = 0.421E+00 Mbar - = 0.421E+02 GPa - = 0.415E+06 atm - - - dE/da = 0.00432 - dE/db = -0.00576 - dE/dc = 0.00401 - dE/dalpha = 0.05052 - dE/dbeta = -0.09505 - dE/dgamma = -0.05837 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221582E+00 - main loop : 0.554350E+01 - epilogue : 0.359449E-01 - total : 0.580102E+01 - cputime/step: 0.138587E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.326364E-01 0.815910E-02 - dot products : 0.323686E+00 0.809215E-01 - geodesic : 0.441778E-01 0.110444E-01 - ffm_dgemm : 0.141928E-01 0.354820E-02 - fmf_dgemm : 0.414433E-01 0.103608E-01 - m_diagonalize : 0.244975E-02 0.612438E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141881E-01 0.354701E-02 - local pseudopotentials : 0.451207E-02 0.112802E-02 - non-local pseudopotentials : 0.526035E+00 0.131509E+00 - hartree potentials : 0.574827E-03 0.143707E-03 - ion-ion interaction : 0.124049E+01 0.310122E+00 - structure factors : 0.312507E-01 0.781268E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.478292E-01 0.119573E-01 - queue fft : 0.195005E+00 0.487512E-01 - queue fft (serial) : 0.103270E+00 0.258174E-01 - queue fft (message passing): 0.770445E-01 0.192611E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 188 -208.51148000 -6.8D-05 0.16796 0.05449 0.00011 0.00053 10225.0 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990501759240 47.99999999999999 9.4982407603083630E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.705 0.097 0.000 > - a2=< 0.000 10.991 0.000 > - a3=< -1.507 0.909 9.583 > - reciprocal: b1=< 0.937 0.000 0.147 > - b2=< -0.008 0.572 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.706 b= 10.991 c= 9.744 - alpha= 84.646 beta= 98.820 gamma= 89.169 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64094291 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085043220E+03 -0.12728E-03 0.15159E-01 - 20 -0.2085045666E+03 -0.27400E-05 0.74876E-05 - 30 -0.2085045734E+03 -0.11869E-06 0.24405E-06 - 40 -0.2085045737E+03 -0.40948E-08 0.90636E-08 - 50 -0.2085045738E+03 -0.84282E-09 0.13667E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085045738E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2452677724E+02 ( 0.51097E+00/electron) - hartree energy : 0.4650129616E+02 ( 0.96878E+00/electron) - exc-corr energy : -0.5249323548E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2019111525E+03 ( -0.96148E+01/ion) - - kinetic (planewave) : 0.1473827477E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1447580416E+03 ( -0.30158E+01/electron) - V_nl (planewave) : -0.3226188007E+01 ( -0.67212E-01/electron) - V_Coul (planewave) : 0.9300259232E+02 ( 0.19376E+01/electron) - V_xc. (planewave) : -0.6787433319E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335844756E+00 - - orbital energies: - 0.7215829E+00 ( 19.635eV) - 0.6138104E+00 ( 16.703eV) - 0.5859384E+00 ( 15.944eV) - 0.5731292E+00 ( 15.596eV) - 0.5637534E+00 ( 15.341eV) - 0.5555950E+00 ( 15.119eV) - 0.5522921E+00 ( 15.029eV) - 0.5380575E+00 ( 14.641eV) - 0.5378684E+00 ( 14.636eV) - 0.5211318E+00 ( 14.181eV) - 0.5133532E+00 ( 13.969eV) - 0.4891089E+00 ( 13.309eV) - 0.4808126E+00 ( 13.084eV) - 0.4747690E+00 ( 12.919eV) - 0.4591861E+00 ( 12.495eV) - 0.4334032E+00 ( 11.794eV) - 0.4291372E+00 ( 11.678eV) - 0.4224167E+00 ( 11.495eV) - 0.4091947E+00 ( 11.135eV) - 0.3870171E+00 ( 10.531eV) - 0.3644436E+00 ( 9.917eV) - 0.3585351E+00 ( 9.756eV) - 0.3387059E+00 ( 9.217eV) - 0.3315576E+00 ( 9.022eV) - 0.3233065E+00 ( 8.798eV) - 0.3212649E+00 ( 8.742eV) - 0.3133999E+00 ( 8.528eV) - 0.3011065E+00 ( 8.194eV) - 0.2819212E+00 ( 7.672eV) - 0.2423274E+00 ( 6.594eV) - 0.2058696E+00 ( 5.602eV) - 0.2020070E+00 ( 5.497eV) - 0.1874264E+00 ( 5.100eV) - 0.1801741E+00 ( 4.903eV) - 0.1708149E+00 ( 4.648eV) - 0.1566475E+00 ( 4.263eV) - -0.4808604E-01 ( -1.308eV) - -0.8476020E-01 ( -2.306eV) - -0.1095604E+00 ( -2.981eV) - -0.1288405E+00 ( -3.506eV) - -0.1301214E+00 ( -3.541eV) - -0.1445876E+00 ( -3.934eV) - -0.1692503E+00 ( -4.606eV) - -0.2282505E+00 ( -6.211eV) - -0.2456173E+00 ( -6.684eV) - -0.2878743E+00 ( -7.834eV) - -0.3019112E+00 ( -8.215eV) - -0.3988179E+00 ( -10.852eV) - - Total PSPW energy : -0.2085045738E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308608E+01 - main loop : 0.151352E+02 - epilogue : 0.368211E-01 - total : 0.182581E+02 - cputime/step: 0.146944E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.125116E+00 0.121472E-02 - dot products : 0.281902E+01 0.273691E-01 - geodesic : 0.285839E+01 0.277514E-01 - ffm_dgemm : 0.543820E+00 0.527980E-02 - fmf_dgemm : 0.213620E+01 0.207398E-01 - m_diagonalize : 0.528996E-01 0.513588E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364430E+00 0.353815E-02 - local pseudopotentials : 0.604868E-03 0.587250E-05 - non-local pseudopotentials : 0.346035E+01 0.335956E-01 - hartree potentials : 0.143054E-01 0.138887E-03 - ion-ion interaction : 0.147690E+01 0.143389E-01 - structure factors : 0.112179E+00 0.108911E-02 - phase factors : 0.610352E-04 0.592574E-06 - masking and packing : 0.513556E+00 0.498598E-02 - queue fft : 0.478005E+01 0.464083E-01 - queue fft (serial) : 0.260699E+01 0.253106E-01 - queue fft (message passing): 0.180355E+01 0.175102E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:31 2011 <<< - Line search: - step= 1.00 grad=-1.5D-03 hess= 8.4D-03 energy= -208.504574 mode=bracket - new step= 0.09 predicted energy= -208.511547 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994976815627 48.00000000000000 5.0231843729875436E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.487 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.982 c= 9.744 - alpha= 84.675 beta= 98.698 gamma= 89.130 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64147558 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085113971E+03 -0.10955E-03 0.12591E-01 - 20 -0.2085116064E+03 -0.22496E-05 0.62727E-05 - 30 -0.2085116120E+03 -0.97730E-07 0.19016E-06 - 40 -0.2085116123E+03 -0.34082E-08 0.74570E-08 - 50 -0.2085116123E+03 -0.71809E-09 0.11486E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116123E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452729142E+02 ( 0.51099E+00/electron) - hartree energy : 0.4629938101E+02 ( 0.96457E+00/electron) - exc-corr energy : -0.5249679359E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021206992E+03 ( -0.96248E+01/ion) - - kinetic (planewave) : 0.1474114745E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443623980E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3242577060E+01 ( -0.67554E-01/electron) - V_Coul (planewave) : 0.9259876202E+02 ( 0.19291E+01/electron) - V_xc. (planewave) : -0.6787797004E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336134178E+00 - - orbital energies: - 0.7175679E+00 ( 19.526eV) - 0.6137947E+00 ( 16.702eV) - 0.5855655E+00 ( 15.934eV) - 0.5711822E+00 ( 15.543eV) - 0.5625110E+00 ( 15.307eV) - 0.5545531E+00 ( 15.090eV) - 0.5520091E+00 ( 15.021eV) - 0.5402639E+00 ( 14.701eV) - 0.5369650E+00 ( 14.612eV) - 0.5206611E+00 ( 14.168eV) - 0.5131515E+00 ( 13.964eV) - 0.4896184E+00 ( 13.323eV) - 0.4809820E+00 ( 13.088eV) - 0.4736765E+00 ( 12.889eV) - 0.4608479E+00 ( 12.540eV) - 0.4336963E+00 ( 11.802eV) - 0.4293752E+00 ( 11.684eV) - 0.4233497E+00 ( 11.520eV) - 0.4080539E+00 ( 11.104eV) - 0.3891495E+00 ( 10.589eV) - 0.3635040E+00 ( 9.892eV) - 0.3576586E+00 ( 9.732eV) - 0.3375491E+00 ( 9.185eV) - 0.3319075E+00 ( 9.032eV) - 0.3233284E+00 ( 8.798eV) - 0.3211793E+00 ( 8.740eV) - 0.3150384E+00 ( 8.573eV) - 0.3014118E+00 ( 8.202eV) - 0.2802365E+00 ( 7.626eV) - 0.2424976E+00 ( 6.599eV) - 0.2066687E+00 ( 5.624eV) - 0.2038659E+00 ( 5.548eV) - 0.1871752E+00 ( 5.093eV) - 0.1816516E+00 ( 4.943eV) - 0.1713308E+00 ( 4.662eV) - 0.1571236E+00 ( 4.276eV) - -0.4910282E-01 ( -1.336eV) - -0.8470547E-01 ( -2.305eV) - -0.1097118E+00 ( -2.985eV) - -0.1287601E+00 ( -3.504eV) - -0.1292087E+00 ( -3.516eV) - -0.1444292E+00 ( -3.930eV) - -0.1697983E+00 ( -4.620eV) - -0.2278504E+00 ( -6.200eV) - -0.2459017E+00 ( -6.691eV) - -0.2856501E+00 ( -7.773eV) - -0.3024765E+00 ( -8.231eV) - -0.3978607E+00 ( -10.826eV) - - Total PSPW energy : -0.2085116123E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308636E+01 - main loop : 0.154952E+02 - epilogue : 0.359230E-01 - total : 0.186175E+02 - cputime/step: 0.148992E+00 ( 104 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.127053E+00 0.122166E-02 - dot products : 0.289993E+01 0.278839E-01 - geodesic : 0.293370E+01 0.282087E-01 - ffm_dgemm : 0.543167E+00 0.522276E-02 - fmf_dgemm : 0.218153E+01 0.209763E-01 - m_diagonalize : 0.527158E-01 0.506882E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368208E+00 0.354047E-02 - local pseudopotentials : 0.572920E-03 0.550884E-05 - non-local pseudopotentials : 0.360812E+01 0.346934E-01 - hartree potentials : 0.145643E-01 0.140041E-03 - ion-ion interaction : 0.147853E+01 0.142167E-01 - structure factors : 0.114173E+00 0.109782E-02 - phase factors : 0.579357E-04 0.557074E-06 - masking and packing : 0.518030E+00 0.498106E-02 - queue fft : 0.490209E+01 0.471354E-01 - queue fft (serial) : 0.265768E+01 0.255546E-01 - queue fft (message passing): 0.186770E+01 0.179587E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:49 2011 <<< - - -------- - Step 189 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92644843 5.52302684 3.02420382 - 2 Si 14.0000 4.29439990 6.46529003 6.56287874 - 3 Si 14.0000 1.91140516 9.93559730 3.46182642 - 4 Si 14.0000 3.30944317 2.05271957 6.12525614 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16883840 9.34094224 8.75544862 - 7 Mg 12.0000 4.05200993 2.64737462 0.83163393 - 8 O 8.0000 0.10721209 8.34193710 1.62605008 - 9 O 8.0000 5.11363624 3.64637976 7.96103247 - 10 O 8.0000 3.51036833 7.26201015 3.33947068 - 11 O 8.0000 1.71048000 4.72630672 6.24761187 - 12 O 8.0000 0.44183158 6.02085028 9.51360572 - 13 O 8.0000 4.77901675 5.96746658 0.07347683 - 14 O 8.0000 1.24578647 2.24576312 2.39724622 - 15 O 8.0000 3.97506186 9.74255375 7.18983634 - 16 O 8.0000 4.51380282 11.36052495 3.48940167 - 17 O 8.0000 0.70704551 0.62779191 6.09768089 - 18 O 8.0000 0.10728794 7.84206733 5.56412270 - 19 O 8.0000 5.11356039 4.14624954 4.02295986 - 20 H 1.0000 5.47309875 9.39522397 4.82292396 - 21 H 1.0000 -0.25225042 2.59309289 4.76415859 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.487 0.904 9.587 > - a= 6.709 b= 10.982 c= 9.744 - alpha= 84.675 beta= 98.698 gamma= 89.130 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:49 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.487 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.982 c= 9.744 - alpha= 84.675 beta= 98.698 gamma= 89.130 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64147558 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116123E+03 -0.35465E-09 0.34636E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116123E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452729174E+02 ( 0.51099E+00/electron) - hartree energy : 0.4629938135E+02 ( 0.96457E+00/electron) - exc-corr energy : -0.5249679370E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021206992E+03 ( -0.96248E+01/ion) - - kinetic (planewave) : 0.1474114751E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443623991E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3242576804E+01 ( -0.67554E-01/electron) - V_Coul (planewave) : 0.9259876269E+02 ( 0.19291E+01/electron) - V_xc. (planewave) : -0.6787797017E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336134163E+00 - - orbital energies: - 0.7175679E+00 ( 19.526eV) - 0.6137947E+00 ( 16.702eV) - 0.5855655E+00 ( 15.934eV) - 0.5711822E+00 ( 15.543eV) - 0.5625110E+00 ( 15.307eV) - 0.5545532E+00 ( 15.090eV) - 0.5520091E+00 ( 15.021eV) - 0.5402639E+00 ( 14.701eV) - 0.5369650E+00 ( 14.612eV) - 0.5206612E+00 ( 14.168eV) - 0.5131515E+00 ( 13.964eV) - 0.4896184E+00 ( 13.323eV) - 0.4809820E+00 ( 13.088eV) - 0.4736765E+00 ( 12.889eV) - 0.4608479E+00 ( 12.540eV) - 0.4336963E+00 ( 11.802eV) - 0.4293752E+00 ( 11.684eV) - 0.4233497E+00 ( 11.520eV) - 0.4080539E+00 ( 11.104eV) - 0.3891495E+00 ( 10.589eV) - 0.3635040E+00 ( 9.892eV) - 0.3576586E+00 ( 9.732eV) - 0.3375491E+00 ( 9.185eV) - 0.3319075E+00 ( 9.032eV) - 0.3233284E+00 ( 8.798eV) - 0.3211793E+00 ( 8.740eV) - 0.3150384E+00 ( 8.573eV) - 0.3014118E+00 ( 8.202eV) - 0.2802365E+00 ( 7.626eV) - 0.2424976E+00 ( 6.599eV) - 0.2066687E+00 ( 5.624eV) - 0.2038659E+00 ( 5.548eV) - 0.1871752E+00 ( 5.093eV) - 0.1816517E+00 ( 4.943eV) - 0.1713308E+00 ( 4.662eV) - 0.1571236E+00 ( 4.276eV) - -0.4910282E-01 ( -1.336eV) - -0.8470546E-01 ( -2.305eV) - -0.1097118E+00 ( -2.985eV) - -0.1287601E+00 ( -3.504eV) - -0.1292087E+00 ( -3.516eV) - -0.1444292E+00 ( -3.930eV) - -0.1697983E+00 ( -4.620eV) - -0.2278504E+00 ( -6.200eV) - -0.2459017E+00 ( -6.691eV) - -0.2856501E+00 ( -7.773eV) - -0.3024765E+00 ( -8.231eV) - -0.3978607E+00 ( -10.826eV) - - Total PSPW energy : -0.2085116123E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00193 -0.00213 0.00041 ) - 2 Si ( 0.00193 0.00213 -0.00041 ) - 3 Si ( 0.00104 0.00539 0.00376 ) - 4 Si ( -0.00104 -0.00539 -0.00376 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00130 0.00079 0.00249 ) - 7 Mg ( 0.00130 -0.00079 -0.00249 ) - 8 O ( -0.01252 0.01055 -0.02042 ) - 9 O ( 0.01252 -0.01055 0.02042 ) - 10 O ( -0.00653 -0.00851 0.00031 ) - 11 O ( 0.00653 0.00851 -0.00031 ) - 12 O ( 0.00145 0.00823 -0.00090 ) - 13 O ( -0.00145 -0.00823 0.00090 ) - 14 O ( 0.00212 0.00958 -0.00270 ) - 15 O ( -0.00212 -0.00958 0.00270 ) - 16 O ( 0.00248 0.00425 0.00056 ) - 17 O ( -0.00248 -0.00425 -0.00056 ) - 18 O ( 0.00151 0.00524 -0.00230 ) - 19 O ( -0.00151 -0.00524 0.00230 ) - 20 H ( 0.00007 0.00434 -0.00060 ) - 21 H ( -0.00007 -0.00434 0.00060 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.472036E-01 - |F|/nion = 0.224779E-02 - max|Fatom|= 0.261718E-01 ( 1.346eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00444 0.00626 0.00934 ) - ( 0.01053 -0.00601 -0.00467 ) - ( 0.01471 -0.00472 0.00613 ) - =================================================== - |S| = 0.24316E-01 - pressure = 0.152E-02 au - = 0.448E+00 Mbar - = 0.448E+02 GPa - = 0.442E+06 atm - - - dE/da = 0.00460 - dE/db = -0.00601 - dE/dc = 0.00418 - dE/dalpha = 0.05243 - dE/dbeta = -0.09915 - dE/dgamma = -0.06067 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221470E+00 - main loop : 0.556236E+01 - epilogue : 0.386732E-01 - total : 0.582250E+01 - cputime/step: 0.139059E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347278E-01 0.868195E-02 - dot products : 0.311538E+00 0.778844E-01 - geodesic : 0.432563E-01 0.108141E-01 - ffm_dgemm : 0.135820E-01 0.339550E-02 - fmf_dgemm : 0.401244E-01 0.100311E-01 - m_diagonalize : 0.225997E-02 0.564992E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141830E-01 0.354576E-02 - local pseudopotentials : 0.486374E-02 0.121593E-02 - non-local pseudopotentials : 0.513424E+00 0.128356E+00 - hartree potentials : 0.579357E-03 0.144839E-03 - ion-ion interaction : 0.124154E+01 0.310386E+00 - structure factors : 0.312567E-01 0.781417E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.492916E-01 0.123229E-01 - queue fft : 0.194784E+00 0.486960E-01 - queue fft (serial) : 0.103726E+00 0.259314E-01 - queue fft (message passing): 0.762672E-01 0.190668E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 189 -208.51161229 -1.3D-04 0.16765 0.05453 0.00020 0.00090 10267.7 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990514227680 48.00000000000000 9.4857723198060739E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.705 0.097 0.000 > - a2=< 0.000 10.993 0.000 > - a3=< -1.510 0.910 9.583 > - reciprocal: b1=< 0.937 0.000 0.148 > - b2=< -0.008 0.572 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.705 b= 10.993 c= 9.744 - alpha= 84.642 beta= 98.833 gamma= 89.175 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64086264 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085046474E+03 -0.14875E-03 0.17624E-01 - 20 -0.2085049342E+03 -0.32374E-05 0.87324E-05 - 30 -0.2085049423E+03 -0.13804E-06 0.29203E-06 - 40 -0.2085049426E+03 -0.43940E-08 0.10456E-07 - 50 -0.2085049426E+03 -0.82174E-09 0.18319E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085049426E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2452623513E+02 ( 0.51096E+00/electron) - hartree energy : 0.4653292099E+02 ( 0.96944E+00/electron) - exc-corr energy : -0.5249301768E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2018794468E+03 ( -0.96133E+01/ion) - - kinetic (planewave) : 0.1473824058E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1448219647E+03 ( -0.30171E+01/electron) - V_nl (planewave) : -0.3225840248E+01 ( -0.67205E-01/electron) - V_Coul (planewave) : 0.9306584198E+02 ( 0.19389E+01/electron) - V_xc. (planewave) : -0.6787420771E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335877678E+00 - - orbital energies: - 0.7224480E+00 ( 19.659eV) - 0.6139545E+00 ( 16.707eV) - 0.5860335E+00 ( 15.947eV) - 0.5734661E+00 ( 15.605eV) - 0.5639631E+00 ( 15.346eV) - 0.5555791E+00 ( 15.118eV) - 0.5523483E+00 ( 15.030eV) - 0.5381975E+00 ( 14.645eV) - 0.5375204E+00 ( 14.627eV) - 0.5211500E+00 ( 14.181eV) - 0.5133727E+00 ( 13.970eV) - 0.4890780E+00 ( 13.309eV) - 0.4808765E+00 ( 13.085eV) - 0.4747883E+00 ( 12.920eV) - 0.4589478E+00 ( 12.489eV) - 0.4333312E+00 ( 11.792eV) - 0.4289786E+00 ( 11.673eV) - 0.4222829E+00 ( 11.491eV) - 0.4092456E+00 ( 11.136eV) - 0.3865487E+00 ( 10.519eV) - 0.3645726E+00 ( 9.921eV) - 0.3586966E+00 ( 9.761eV) - 0.3389386E+00 ( 9.223eV) - 0.3315026E+00 ( 9.021eV) - 0.3233103E+00 ( 8.798eV) - 0.3213279E+00 ( 8.744eV) - 0.3130418E+00 ( 8.518eV) - 0.3010135E+00 ( 8.191eV) - 0.2822743E+00 ( 7.681eV) - 0.2423222E+00 ( 6.594eV) - 0.2057347E+00 ( 5.598eV) - 0.2016707E+00 ( 5.488eV) - 0.1875397E+00 ( 5.103eV) - 0.1800263E+00 ( 4.899eV) - 0.1706842E+00 ( 4.645eV) - 0.1563625E+00 ( 4.255eV) - -0.4795169E-01 ( -1.305eV) - -0.8479989E-01 ( -2.308eV) - -0.1093692E+00 ( -2.976eV) - -0.1287595E+00 ( -3.504eV) - -0.1302684E+00 ( -3.545eV) - -0.1446305E+00 ( -3.936eV) - -0.1691847E+00 ( -4.604eV) - -0.2283075E+00 ( -6.213eV) - -0.2454993E+00 ( -6.680eV) - -0.2882131E+00 ( -7.843eV) - -0.3020510E+00 ( -8.219eV) - -0.3989766E+00 ( -10.857eV) - - Total PSPW energy : -0.2085049426E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308218E+01 - main loop : 0.154266E+02 - epilogue : 0.388451E-01 - total : 0.185476E+02 - cputime/step: 0.146920E+00 ( 105 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.127423E+00 0.121355E-02 - dot products : 0.288545E+01 0.274805E-01 - geodesic : 0.293496E+01 0.279520E-01 - ffm_dgemm : 0.555331E+00 0.528886E-02 - fmf_dgemm : 0.218258E+01 0.207865E-01 - m_diagonalize : 0.539825E-01 0.514119E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371496E+00 0.353806E-02 - local pseudopotentials : 0.560045E-03 0.533376E-05 - non-local pseudopotentials : 0.353946E+01 0.337091E-01 - hartree potentials : 0.146611E-01 0.139629E-03 - ion-ion interaction : 0.147693E+01 0.140660E-01 - structure factors : 0.113087E+00 0.107702E-02 - phase factors : 0.619888E-04 0.590370E-06 - masking and packing : 0.520139E+00 0.495370E-02 - queue fft : 0.486421E+01 0.463258E-01 - queue fft (serial) : 0.265542E+01 0.252897E-01 - queue fft (message passing): 0.183220E+01 0.174495E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:14 2011 <<< - Line search: - step= 1.00 grad=-1.6D-03 hess= 8.3D-03 energy= -208.504943 mode=bracket - new step= 0.10 predicted energy= -208.511692 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994972108374 48.00000000000000 5.0278916255308559E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.101 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.490 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.672 beta= 98.711 gamma= 89.134 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64141544 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085017393E+03 -0.12207E-03 0.14329E-01 - 20 -0.2085019745E+03 -0.25569E-05 0.69596E-05 - 30 -0.2085019808E+03 -0.10922E-06 0.21969E-06 - 40 -0.2085019811E+03 -0.37641E-08 0.84571E-08 - 50 -0.2085019811E+03 -0.76575E-09 0.12284E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019811E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452943907E+02 ( 0.51103E+00/electron) - hartree energy : 0.4631425299E+02 ( 0.96488E+00/electron) - exc-corr energy : -0.5249456845E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020977338E+03 ( -0.96237E+01/ion) - - kinetic (planewave) : 0.1473864689E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443808714E+03 ( -0.30079E+01/electron) - V_nl (planewave) : -0.3229529331E+01 ( -0.67282E-01/electron) - V_Coul (planewave) : 0.9262850598E+02 ( 0.19298E+01/electron) - V_xc. (planewave) : -0.6787513506E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335706171E+00 - - orbital energies: - 0.7180782E+00 ( 19.540eV) - 0.6138092E+00 ( 16.703eV) - 0.5855817E+00 ( 15.935eV) - 0.5717057E+00 ( 15.557eV) - 0.5630634E+00 ( 15.322eV) - 0.5549089E+00 ( 15.100eV) - 0.5520976E+00 ( 15.023eV) - 0.5398677E+00 ( 14.691eV) - 0.5371672E+00 ( 14.617eV) - 0.5207732E+00 ( 14.171eV) - 0.5131265E+00 ( 13.963eV) - 0.4894454E+00 ( 13.319eV) - 0.4808554E+00 ( 13.085eV) - 0.4737862E+00 ( 12.892eV) - 0.4605922E+00 ( 12.533eV) - 0.4337813E+00 ( 11.804eV) - 0.4295931E+00 ( 11.690eV) - 0.4234367E+00 ( 11.522eV) - 0.4082870E+00 ( 11.110eV) - 0.3890037E+00 ( 10.585eV) - 0.3637231E+00 ( 9.897eV) - 0.3578677E+00 ( 9.738eV) - 0.3377216E+00 ( 9.190eV) - 0.3318166E+00 ( 9.029eV) - 0.3233808E+00 ( 8.800eV) - 0.3211327E+00 ( 8.739eV) - 0.3148397E+00 ( 8.567eV) - 0.3013945E+00 ( 8.201eV) - 0.2805981E+00 ( 7.636eV) - 0.2424282E+00 ( 6.597eV) - 0.2065231E+00 ( 5.620eV) - 0.2036501E+00 ( 5.542eV) - 0.1871827E+00 ( 5.094eV) - 0.1814928E+00 ( 4.939eV) - 0.1713365E+00 ( 4.662eV) - 0.1570065E+00 ( 4.272eV) - -0.4905517E-01 ( -1.335eV) - -0.8468094E-01 ( -2.304eV) - -0.1098010E+00 ( -2.988eV) - -0.1288526E+00 ( -3.506eV) - -0.1293612E+00 ( -3.520eV) - -0.1445000E+00 ( -3.932eV) - -0.1698149E+00 ( -4.621eV) - -0.2279352E+00 ( -6.202eV) - -0.2459177E+00 ( -6.692eV) - -0.2859010E+00 ( -7.780eV) - -0.3025146E+00 ( -8.232eV) - -0.3980013E+00 ( -10.830eV) - - Total PSPW energy : -0.2085019811E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308226E+01 - main loop : 0.151635E+02 - epilogue : 0.388739E-01 - total : 0.182847E+02 - cputime/step: 0.147219E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.125257E+00 0.121609E-02 - dot products : 0.282899E+01 0.274660E-01 - geodesic : 0.286865E+01 0.278509E-01 - ffm_dgemm : 0.544948E+00 0.529075E-02 - fmf_dgemm : 0.214183E+01 0.207945E-01 - m_diagonalize : 0.528204E-01 0.512820E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364383E+00 0.353770E-02 - local pseudopotentials : 0.628948E-03 0.610629E-05 - non-local pseudopotentials : 0.347502E+01 0.337381E-01 - hartree potentials : 0.141797E-01 0.137667E-03 - ion-ion interaction : 0.147840E+01 0.143534E-01 - structure factors : 0.112751E+00 0.109467E-02 - phase factors : 0.619888E-04 0.601833E-06 - masking and packing : 0.515381E+00 0.500370E-02 - queue fft : 0.477930E+01 0.464009E-01 - queue fft (serial) : 0.260658E+01 0.253066E-01 - queue fft (message passing): 0.180418E+01 0.175164E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.488 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.982 c= 9.744 - alpha= 84.674 beta= 98.702 gamma= 89.131 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64146055 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116500E+03 -0.11638E-05 0.11251E-03 - 20 -0.2085116522E+03 -0.25649E-07 0.68519E-07 - 30 -0.2085116523E+03 -0.10090E-08 0.20653E-08 - 40 -0.2085116523E+03 -0.84262E-09 0.56320E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116523E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452731755E+02 ( 0.51099E+00/electron) - hartree energy : 0.4630517873E+02 ( 0.96469E+00/electron) - exc-corr energy : -0.5249671228E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021149725E+03 ( -0.96245E+01/ion) - - kinetic (planewave) : 0.1474110807E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443738530E+03 ( -0.30078E+01/electron) - V_nl (planewave) : -0.3242373948E+01 ( -0.67549E-01/electron) - V_Coul (planewave) : 0.9261035745E+02 ( 0.19294E+01/electron) - V_xc. (planewave) : -0.6787789375E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336127961E+00 - - orbital energies: - 0.7176895E+00 ( 19.529eV) - 0.6138029E+00 ( 16.703eV) - 0.5855795E+00 ( 15.935eV) - 0.5712359E+00 ( 15.544eV) - 0.5625329E+00 ( 15.307eV) - 0.5545783E+00 ( 15.091eV) - 0.5520212E+00 ( 15.021eV) - 0.5401932E+00 ( 14.700eV) - 0.5369926E+00 ( 14.612eV) - 0.5206777E+00 ( 14.168eV) - 0.5131617E+00 ( 13.964eV) - 0.4896061E+00 ( 13.323eV) - 0.4809772E+00 ( 13.088eV) - 0.4737055E+00 ( 12.890eV) - 0.4608051E+00 ( 12.539eV) - 0.4336810E+00 ( 11.801eV) - 0.4293635E+00 ( 11.684eV) - 0.4233207E+00 ( 11.519eV) - 0.4080803E+00 ( 11.105eV) - 0.3890892E+00 ( 10.588eV) - 0.3635291E+00 ( 9.892eV) - 0.3576796E+00 ( 9.733eV) - 0.3375728E+00 ( 9.186eV) - 0.3318977E+00 ( 9.031eV) - 0.3233393E+00 ( 8.799eV) - 0.3211845E+00 ( 8.740eV) - 0.3149896E+00 ( 8.571eV) - 0.3014031E+00 ( 8.202eV) - 0.2802801E+00 ( 7.627eV) - 0.2424926E+00 ( 6.599eV) - 0.2066457E+00 ( 5.623eV) - 0.2038142E+00 ( 5.546eV) - 0.1871837E+00 ( 5.094eV) - 0.1816141E+00 ( 4.942eV) - 0.1713165E+00 ( 4.662eV) - 0.1571101E+00 ( 4.275eV) - -0.4906887E-01 ( -1.335eV) - -0.8470097E-01 ( -2.305eV) - -0.1097017E+00 ( -2.985eV) - -0.1287584E+00 ( -3.504eV) - -0.1292337E+00 ( -3.517eV) - -0.1444325E+00 ( -3.930eV) - -0.1697812E+00 ( -4.620eV) - -0.2278602E+00 ( -6.200eV) - -0.2458914E+00 ( -6.691eV) - -0.2857095E+00 ( -7.775eV) - -0.3024643E+00 ( -8.231eV) - -0.3978854E+00 ( -10.827eV) - - Total PSPW energy : -0.2085116523E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307208E+01 - main loop : 0.108811E+02 - epilogue : 0.359092E-01 - total : 0.139891E+02 - cputime/step: 0.149057E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.934618E-01 0.128030E-02 - dot products : 0.188891E+01 0.258755E-01 - geodesic : 0.195597E+01 0.267941E-01 - ffm_dgemm : 0.388425E+00 0.532089E-02 - fmf_dgemm : 0.153441E+01 0.210193E-01 - m_diagonalize : 0.373116E-01 0.511117E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258795E+00 0.354514E-02 - local pseudopotentials : 0.600100E-03 0.822054E-05 - non-local pseudopotentials : 0.238464E+01 0.326662E-01 - hartree potentials : 0.955558E-02 0.130898E-03 - ion-ion interaction : 0.118232E+01 0.161962E-01 - structure factors : 0.828209E-01 0.113453E-02 - phase factors : 0.569820E-04 0.780576E-06 - masking and packing : 0.403682E+00 0.552989E-02 - queue fft : 0.354810E+01 0.486041E-01 - queue fft (serial) : 0.189514E+01 0.259609E-01 - queue fft (message passing): 0.139394E+01 0.190951E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:46 2011 <<< -warning: line search wanted E= -208.511692 found E= -208.501981 Backtracked to alpha= 0.02 - - -------- - Step 190 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92610086 5.52299976 3.02397049 - 2 Si 14.0000 4.29411924 6.46558000 6.56301301 - 3 Si 14.0000 1.91076112 9.93483928 3.46346629 - 4 Si 14.0000 3.30945898 2.05374047 6.12351721 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16878787 9.34160618 8.75616827 - 7 Mg 12.0000 4.05143223 2.64697357 0.83081523 - 8 O 8.0000 0.10714890 8.34231003 1.62599326 - 9 O 8.0000 5.11307120 3.64626972 7.96099024 - 10 O 8.0000 3.51027395 7.26183688 3.33924791 - 11 O 8.0000 1.70994615 4.72674287 6.24773559 - 12 O 8.0000 0.44108909 6.02117305 9.51331174 - 13 O 8.0000 4.77913101 5.96740670 0.07367176 - 14 O 8.0000 1.24552992 2.24665404 2.39757848 - 15 O 8.0000 3.97469018 9.74192571 7.18940502 - 16 O 8.0000 4.51323379 11.36066365 3.48884964 - 17 O 8.0000 0.70698631 0.62791610 6.09813385 - 18 O 8.0000 0.10699939 7.84244073 5.56383806 - 19 O 8.0000 5.11322072 4.14613903 4.02314544 - 20 H 1.0000 5.47209902 9.39563836 4.82297577 - 21 H 1.0000 -0.25187891 2.59294139 4.76400773 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.488 0.904 9.587 > - a= 6.709 b= 10.982 c= 9.744 - alpha= 84.674 beta= 98.702 gamma= 89.131 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:46 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.488 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.982 c= 9.744 - alpha= 84.674 beta= 98.702 gamma= 89.131 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64146055 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116523E+03 -0.31334E-09 0.32047E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116523E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452731718E+02 ( 0.51099E+00/electron) - hartree energy : 0.4630517836E+02 ( 0.96469E+00/electron) - exc-corr energy : -0.5249671228E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021149725E+03 ( -0.96245E+01/ion) - - kinetic (planewave) : 0.1474110808E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443738518E+03 ( -0.30078E+01/electron) - V_nl (planewave) : -0.3242374776E+01 ( -0.67549E-01/electron) - V_Coul (planewave) : 0.9261035673E+02 ( 0.19294E+01/electron) - V_xc. (planewave) : -0.6787789375E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336127986E+00 - - orbital energies: - 0.7176895E+00 ( 19.529eV) - 0.6138029E+00 ( 16.703eV) - 0.5855795E+00 ( 15.935eV) - 0.5712358E+00 ( 15.544eV) - 0.5625329E+00 ( 15.307eV) - 0.5545783E+00 ( 15.091eV) - 0.5520212E+00 ( 15.021eV) - 0.5401932E+00 ( 14.700eV) - 0.5369927E+00 ( 14.612eV) - 0.5206777E+00 ( 14.168eV) - 0.5131617E+00 ( 13.964eV) - 0.4896061E+00 ( 13.323eV) - 0.4809772E+00 ( 13.088eV) - 0.4737055E+00 ( 12.890eV) - 0.4608051E+00 ( 12.539eV) - 0.4336810E+00 ( 11.801eV) - 0.4293635E+00 ( 11.684eV) - 0.4233207E+00 ( 11.519eV) - 0.4080803E+00 ( 11.105eV) - 0.3890892E+00 ( 10.588eV) - 0.3635291E+00 ( 9.892eV) - 0.3576797E+00 ( 9.733eV) - 0.3375728E+00 ( 9.186eV) - 0.3318977E+00 ( 9.031eV) - 0.3233393E+00 ( 8.799eV) - 0.3211845E+00 ( 8.740eV) - 0.3149896E+00 ( 8.571eV) - 0.3014031E+00 ( 8.202eV) - 0.2802801E+00 ( 7.627eV) - 0.2424926E+00 ( 6.599eV) - 0.2066457E+00 ( 5.623eV) - 0.2038142E+00 ( 5.546eV) - 0.1871837E+00 ( 5.094eV) - 0.1816141E+00 ( 4.942eV) - 0.1713165E+00 ( 4.662eV) - 0.1571101E+00 ( 4.275eV) - -0.4906886E-01 ( -1.335eV) - -0.8470098E-01 ( -2.305eV) - -0.1097017E+00 ( -2.985eV) - -0.1287584E+00 ( -3.504eV) - -0.1292337E+00 ( -3.517eV) - -0.1444325E+00 ( -3.930eV) - -0.1697811E+00 ( -4.620eV) - -0.2278602E+00 ( -6.200eV) - -0.2458915E+00 ( -6.691eV) - -0.2857095E+00 ( -7.775eV) - -0.3024643E+00 ( -8.231eV) - -0.3978854E+00 ( -10.827eV) - - Total PSPW energy : -0.2085116523E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00194 -0.00209 0.00035 ) - 2 Si ( 0.00194 0.00209 -0.00035 ) - 3 Si ( 0.00103 0.00543 0.00367 ) - 4 Si ( -0.00103 -0.00543 -0.00367 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00125 0.00078 0.00247 ) - 7 Mg ( 0.00125 -0.00078 -0.00247 ) - 8 O ( -0.01248 0.01047 -0.02039 ) - 9 O ( 0.01248 -0.01047 0.02039 ) - 10 O ( -0.00654 -0.00846 0.00024 ) - 11 O ( 0.00654 0.00846 -0.00024 ) - 12 O ( 0.00153 0.00829 -0.00083 ) - 13 O ( -0.00153 -0.00829 0.00083 ) - 14 O ( 0.00216 0.00970 -0.00275 ) - 15 O ( -0.00216 -0.00970 0.00275 ) - 16 O ( 0.00252 0.00416 0.00054 ) - 17 O ( -0.00252 -0.00416 -0.00054 ) - 18 O ( 0.00158 0.00518 -0.00227 ) - 19 O ( -0.00158 -0.00518 0.00227 ) - 20 H ( 0.00009 0.00435 -0.00059 ) - 21 H ( -0.00009 -0.00435 0.00059 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.471521E-01 - |F|/nion = 0.224534E-02 - max|Fatom|= 0.260978E-01 ( 1.342eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00453 0.00633 0.00947 ) - ( 0.01066 -0.00609 -0.00472 ) - ( 0.01491 -0.00477 0.00621 ) - =================================================== - |S| = 0.24641E-01 - pressure = 0.155E-02 au - = 0.456E+00 Mbar - = 0.456E+02 GPa - = 0.450E+06 atm - - - dE/da = 0.00469 - dE/db = -0.00609 - dE/dc = 0.00422 - dE/dalpha = 0.05302 - dE/dbeta = -0.10053 - dE/dgamma = -0.06141 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221067E+00 - main loop : 0.556277E+01 - epilogue : 0.387559E-01 - total : 0.582259E+01 - cputime/step: 0.139069E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.326533E-01 0.816333E-02 - dot products : 0.335427E+00 0.838566E-01 - geodesic : 0.428200E-01 0.107050E-01 - ffm_dgemm : 0.133710E-01 0.334275E-02 - fmf_dgemm : 0.392053E-01 0.980133E-02 - m_diagonalize : 0.236130E-02 0.590324E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141158E-01 0.352895E-02 - local pseudopotentials : 0.441217E-02 0.110304E-02 - non-local pseudopotentials : 0.545866E+00 0.136467E+00 - hartree potentials : 0.591993E-03 0.147998E-03 - ion-ion interaction : 0.124066E+01 0.310165E+00 - structure factors : 0.310833E-01 0.777084E-02 - phase factors : 0.557899E-04 0.139475E-04 - masking and packing : 0.446033E-01 0.111508E-01 - queue fft : 0.183837E+00 0.459592E-01 - queue fft (serial) : 0.100668E+00 0.251670E-01 - queue fft (message passing): 0.683346E-01 0.170836E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:52 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 190 -208.51165225 -4.0D-05 0.16742 0.05454 0.00006 0.00026 10324.4 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990517746838 48.00000000000000 9.4822531615079697E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.705 0.096 0.000 > - a2=< 0.000 10.993 0.000 > - a3=< -1.509 0.910 9.583 > - reciprocal: b1=< 0.937 0.000 0.148 > - b2=< -0.008 0.572 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.705 b= 10.993 c= 9.744 - alpha= 84.641 beta= 98.829 gamma= 89.177 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64084149 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085047597E+03 -0.16397E-03 0.19398E-01 - 20 -0.2085050762E+03 -0.35893E-05 0.95519E-05 - 30 -0.2085050852E+03 -0.15131E-06 0.32542E-06 - 40 -0.2085050856E+03 -0.48512E-08 0.11413E-07 - 50 -0.2085050856E+03 -0.84349E-09 0.19545E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085050856E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2452598270E+02 ( 0.51096E+00/electron) - hartree energy : 0.4654491905E+02 ( 0.96969E+00/electron) - exc-corr energy : -0.5249260009E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2018672638E+03 ( -0.96127E+01/ion) - - kinetic (planewave) : 0.1473808349E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1448455088E+03 ( -0.30176E+01/electron) - V_nl (planewave) : -0.3225466795E+01 ( -0.67197E-01/electron) - V_Coul (planewave) : 0.9308983810E+02 ( 0.19394E+01/electron) - V_xc. (planewave) : -0.6787371467E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335877068E+00 - - orbital energies: - 0.7228706E+00 ( 19.670eV) - 0.6140690E+00 ( 16.710eV) - 0.5860847E+00 ( 15.948eV) - 0.5736287E+00 ( 15.609eV) - 0.5640719E+00 ( 15.349eV) - 0.5555127E+00 ( 15.116eV) - 0.5524024E+00 ( 15.032eV) - 0.5382408E+00 ( 14.646eV) - 0.5374007E+00 ( 14.624eV) - 0.5211380E+00 ( 14.181eV) - 0.5133922E+00 ( 13.970eV) - 0.4890592E+00 ( 13.308eV) - 0.4809805E+00 ( 13.088eV) - 0.4747275E+00 ( 12.918eV) - 0.4588749E+00 ( 12.487eV) - 0.4332873E+00 ( 11.790eV) - 0.4288919E+00 ( 11.671eV) - 0.4221990E+00 ( 11.489eV) - 0.4092278E+00 ( 11.136eV) - 0.3863106E+00 ( 10.512eV) - 0.3645959E+00 ( 9.921eV) - 0.3587953E+00 ( 9.763eV) - 0.3390450E+00 ( 9.226eV) - 0.3314619E+00 ( 9.020eV) - 0.3233134E+00 ( 8.798eV) - 0.3213715E+00 ( 8.745eV) - 0.3128564E+00 ( 8.513eV) - 0.3009609E+00 ( 8.190eV) - 0.2824302E+00 ( 7.685eV) - 0.2423415E+00 ( 6.594eV) - 0.2056697E+00 ( 5.597eV) - 0.2015189E+00 ( 5.484eV) - 0.1876223E+00 ( 5.106eV) - 0.1800084E+00 ( 4.898eV) - 0.1706153E+00 ( 4.643eV) - 0.1561519E+00 ( 4.249eV) - -0.4789679E-01 ( -1.303eV) - -0.8481305E-01 ( -2.308eV) - -0.1092425E+00 ( -2.973eV) - -0.1286964E+00 ( -3.502eV) - -0.1303259E+00 ( -3.546eV) - -0.1446449E+00 ( -3.936eV) - -0.1691687E+00 ( -4.603eV) - -0.2283499E+00 ( -6.214eV) - -0.2454041E+00 ( -6.678eV) - -0.2883349E+00 ( -7.846eV) - -0.3022142E+00 ( -8.224eV) - -0.3990463E+00 ( -10.859eV) - - Total PSPW energy : -0.2085050856E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308376E+01 - main loop : 0.155369E+02 - epilogue : 0.385110E-01 - total : 0.186592E+02 - cputime/step: 0.146575E+00 ( 106 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.128538E+00 0.121263E-02 - dot products : 0.290794E+01 0.274334E-01 - geodesic : 0.294034E+01 0.277391E-01 - ffm_dgemm : 0.553172E+00 0.521860E-02 - fmf_dgemm : 0.218949E+01 0.206556E-01 - m_diagonalize : 0.538824E-01 0.508324E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375506E+00 0.354251E-02 - local pseudopotentials : 0.597954E-03 0.564107E-05 - non-local pseudopotentials : 0.357431E+01 0.337199E-01 - hartree potentials : 0.148203E-01 0.139815E-03 - ion-ion interaction : 0.147839E+01 0.139471E-01 - structure factors : 0.114417E+00 0.107941E-02 - phase factors : 0.600815E-04 0.566806E-06 - masking and packing : 0.528804E+00 0.498872E-02 - queue fft : 0.491291E+01 0.463482E-01 - queue fft (serial) : 0.268388E+01 0.253196E-01 - queue fft (message passing): 0.184958E+01 0.174488E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:10 2011 <<< - Line search: - step= 1.00 grad=-1.7D-03 hess= 8.3D-03 energy= -208.505086 mode=bracket - new step= 0.10 predicted energy= -208.511741 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994972597393 48.00000000000000 5.0274026065721955E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.101 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.490 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.671 beta= 98.715 gamma= 89.136 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64139657 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085017889E+03 -0.13313E-03 0.15590E-01 - 20 -0.2085020457E+03 -0.28004E-05 0.75212E-05 - 30 -0.2085020526E+03 -0.11789E-06 0.24130E-06 - 40 -0.2085020529E+03 -0.39413E-08 0.91037E-08 - 50 -0.2085020529E+03 -0.75441E-09 0.12673E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085020529E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452945953E+02 ( 0.51103E+00/electron) - hartree energy : 0.4632188630E+02 ( 0.96504E+00/electron) - exc-corr energy : -0.5249442609E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020901883E+03 ( -0.96233E+01/ion) - - kinetic (planewave) : 0.1473858510E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1443958513E+03 ( -0.30082E+01/electron) - V_nl (planewave) : -0.3229324458E+01 ( -0.67278E-01/electron) - V_Coul (planewave) : 0.9264377261E+02 ( 0.19301E+01/electron) - V_xc. (planewave) : -0.6787498832E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335697805E+00 - - orbital energies: - 0.7182604E+00 ( 19.545eV) - 0.6138299E+00 ( 16.703eV) - 0.5856030E+00 ( 15.935eV) - 0.5717819E+00 ( 15.559eV) - 0.5630936E+00 ( 15.323eV) - 0.5549344E+00 ( 15.101eV) - 0.5521196E+00 ( 15.024eV) - 0.5397742E+00 ( 14.688eV) - 0.5372044E+00 ( 14.618eV) - 0.5207916E+00 ( 14.172eV) - 0.5131407E+00 ( 13.963eV) - 0.4894297E+00 ( 13.318eV) - 0.4808602E+00 ( 13.085eV) - 0.4738129E+00 ( 12.893eV) - 0.4605354E+00 ( 12.532eV) - 0.4337584E+00 ( 11.803eV) - 0.4295736E+00 ( 11.689eV) - 0.4233955E+00 ( 11.521eV) - 0.4083147E+00 ( 11.111eV) - 0.3889133E+00 ( 10.583eV) - 0.3637536E+00 ( 9.898eV) - 0.3579005E+00 ( 9.739eV) - 0.3377583E+00 ( 9.191eV) - 0.3317997E+00 ( 9.029eV) - 0.3233956E+00 ( 8.800eV) - 0.3211433E+00 ( 8.739eV) - 0.3147661E+00 ( 8.565eV) - 0.3013801E+00 ( 8.201eV) - 0.2806609E+00 ( 7.637eV) - 0.2424243E+00 ( 6.597eV) - 0.2064907E+00 ( 5.619eV) - 0.2035771E+00 ( 5.540eV) - 0.1871999E+00 ( 5.094eV) - 0.1814492E+00 ( 4.938eV) - 0.1713143E+00 ( 4.662eV) - 0.1569710E+00 ( 4.271eV) - -0.4900993E-01 ( -1.334eV) - -0.8467511E-01 ( -2.304eV) - -0.1097770E+00 ( -2.987eV) - -0.1288445E+00 ( -3.506eV) - -0.1293949E+00 ( -3.521eV) - -0.1445057E+00 ( -3.932eV) - -0.1697943E+00 ( -4.620eV) - -0.2279508E+00 ( -6.203eV) - -0.2458975E+00 ( -6.691eV) - -0.2859781E+00 ( -7.782eV) - -0.3025185E+00 ( -8.232eV) - -0.3980359E+00 ( -10.831eV) - - Total PSPW energy : -0.2085020529E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308545E+01 - main loop : 0.151340E+02 - epilogue : 0.361130E-01 - total : 0.182556E+02 - cputime/step: 0.146932E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.125658E+00 0.121998E-02 - dot products : 0.282226E+01 0.274006E-01 - geodesic : 0.286021E+01 0.277690E-01 - ffm_dgemm : 0.543856E+00 0.528016E-02 - fmf_dgemm : 0.213667E+01 0.207444E-01 - m_diagonalize : 0.528526E-01 0.513132E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364660E+00 0.354039E-02 - local pseudopotentials : 0.664949E-03 0.645582E-05 - non-local pseudopotentials : 0.346433E+01 0.336342E-01 - hartree potentials : 0.142338E-01 0.138193E-03 - ion-ion interaction : 0.147783E+01 0.143479E-01 - structure factors : 0.112767E+00 0.109483E-02 - phase factors : 0.598431E-04 0.581001E-06 - masking and packing : 0.514069E+00 0.499096E-02 - queue fft : 0.477115E+01 0.463218E-01 - queue fft (serial) : 0.260415E+01 0.252830E-01 - queue fft (message passing): 0.179805E+01 0.174568E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.705 gamma= 89.132 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144455 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018837E+03 -0.93612E-06 0.11618E-03 - 20 -0.2085018855E+03 -0.19736E-07 0.50948E-07 - 30 -0.2085018855E+03 -0.89643E-09 0.17432E-08 - 40 -0.2085018855E+03 -0.64924E-09 0.54228E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085018855E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452946538E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630310553E+02 ( 0.96465E+00/electron) - exc-corr energy : -0.5249470083E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021087945E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473870260E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443587607E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3229760975E+01 ( -0.67287E-01/electron) - V_Coul (planewave) : 0.9260621107E+02 ( 0.19293E+01/electron) - V_xc. (planewave) : -0.6787524999E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335710677E+00 - - orbital energies: - 0.7178465E+00 ( 19.534eV) - 0.6137970E+00 ( 16.702eV) - 0.5855540E+00 ( 15.934eV) - 0.5716073E+00 ( 15.554eV) - 0.5630239E+00 ( 15.321eV) - 0.5548606E+00 ( 15.099eV) - 0.5520765E+00 ( 15.023eV) - 0.5400026E+00 ( 14.694eV) - 0.5371160E+00 ( 14.616eV) - 0.5207416E+00 ( 14.170eV) - 0.5131089E+00 ( 13.963eV) - 0.4894671E+00 ( 13.319eV) - 0.4808660E+00 ( 13.085eV) - 0.4737297E+00 ( 12.891eV) - 0.4606751E+00 ( 12.536eV) - 0.4338089E+00 ( 11.805eV) - 0.4296181E+00 ( 11.691eV) - 0.4234933E+00 ( 11.524eV) - 0.4082355E+00 ( 11.109eV) - 0.3891193E+00 ( 10.589eV) - 0.3636754E+00 ( 9.896eV) - 0.3578290E+00 ( 9.737eV) - 0.3376713E+00 ( 9.189eV) - 0.3318349E+00 ( 9.030eV) - 0.3233663E+00 ( 8.799eV) - 0.3211238E+00 ( 8.738eV) - 0.3149323E+00 ( 8.570eV) - 0.3014112E+00 ( 8.202eV) - 0.2805166E+00 ( 7.633eV) - 0.2424393E+00 ( 6.597eV) - 0.2065662E+00 ( 5.621eV) - 0.2037503E+00 ( 5.544eV) - 0.1871679E+00 ( 5.093eV) - 0.1815685E+00 ( 4.941eV) - 0.1713647E+00 ( 4.663eV) - 0.1570292E+00 ( 4.273eV) - -0.4911864E-01 ( -1.337eV) - -0.8468531E-01 ( -2.304eV) - -0.1098191E+00 ( -2.988eV) - -0.1288545E+00 ( -3.506eV) - -0.1293127E+00 ( -3.519eV) - -0.1444924E+00 ( -3.932eV) - -0.1698482E+00 ( -4.622eV) - -0.2279158E+00 ( -6.202eV) - -0.2459349E+00 ( -6.692eV) - -0.2857849E+00 ( -7.777eV) - -0.3025425E+00 ( -8.233eV) - -0.3979532E+00 ( -10.829eV) - - Total PSPW energy : -0.2085018855E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307216E+01 - main loop : 0.105459E+02 - epilogue : 0.354700E-01 - total : 0.136535E+02 - cputime/step: 0.148533E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.878444E-01 0.123724E-02 - dot products : 0.187253E+01 0.263736E-01 - geodesic : 0.186348E+01 0.262462E-01 - ffm_dgemm : 0.378182E+00 0.532651E-02 - fmf_dgemm : 0.147840E+01 0.208225E-01 - m_diagonalize : 0.366750E-01 0.516549E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251382E+00 0.354060E-02 - local pseudopotentials : 0.550985E-03 0.776036E-05 - non-local pseudopotentials : 0.239251E+01 0.336974E-01 - hartree potentials : 0.978827E-02 0.137863E-03 - ion-ion interaction : 0.118210E+01 0.166492E-01 - structure factors : 0.839527E-01 0.118243E-02 - phase factors : 0.619888E-04 0.873082E-06 - masking and packing : 0.363902E+00 0.512537E-02 - queue fft : 0.331094E+01 0.466329E-01 - queue fft (serial) : 0.180059E+01 0.253605E-01 - queue fft (message passing): 0.125677E+01 0.177010E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.487 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.982 c= 9.744 - alpha= 84.675 beta= 98.698 gamma= 89.130 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64147654 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116063E+03 -0.74357E-06 0.69167E-04 - 20 -0.2085116078E+03 -0.17425E-07 0.44510E-07 - 30 -0.2085116078E+03 -0.80533E-09 0.14370E-08 - 40 -0.2085116078E+03 -0.44510E-09 0.31630E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116078E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452729622E+02 ( 0.51099E+00/electron) - hartree energy : 0.4629894487E+02 ( 0.96456E+00/electron) - exc-corr energy : -0.5249681139E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021211386E+03 ( -0.96248E+01/ion) - - kinetic (planewave) : 0.1474115371E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443615862E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3242553579E+01 ( -0.67553E-01/electron) - V_Coul (planewave) : 0.9259788973E+02 ( 0.19291E+01/electron) - V_xc. (planewave) : -0.6787799083E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336134559E+00 - - orbital energies: - 0.7175516E+00 ( 19.526eV) - 0.6137917E+00 ( 16.702eV) - 0.5855634E+00 ( 15.934eV) - 0.5711763E+00 ( 15.543eV) - 0.5625087E+00 ( 15.307eV) - 0.5545529E+00 ( 15.090eV) - 0.5520067E+00 ( 15.021eV) - 0.5402707E+00 ( 14.702eV) - 0.5369623E+00 ( 14.612eV) - 0.5206602E+00 ( 14.168eV) - 0.5131504E+00 ( 13.964eV) - 0.4896196E+00 ( 13.323eV) - 0.4809803E+00 ( 13.088eV) - 0.4736765E+00 ( 12.889eV) - 0.4608517E+00 ( 12.541eV) - 0.4336989E+00 ( 11.802eV) - 0.4293764E+00 ( 11.684eV) - 0.4233524E+00 ( 11.520eV) - 0.4080538E+00 ( 11.104eV) - 0.3891570E+00 ( 10.590eV) - 0.3635025E+00 ( 9.891eV) - 0.3576556E+00 ( 9.732eV) - 0.3375469E+00 ( 9.185eV) - 0.3319097E+00 ( 9.032eV) - 0.3233263E+00 ( 8.798eV) - 0.3211780E+00 ( 8.740eV) - 0.3150447E+00 ( 8.573eV) - 0.3014133E+00 ( 8.202eV) - 0.2802317E+00 ( 7.626eV) - 0.2424979E+00 ( 6.599eV) - 0.2066711E+00 ( 5.624eV) - 0.2038714E+00 ( 5.548eV) - 0.1871734E+00 ( 5.093eV) - 0.1816535E+00 ( 4.943eV) - 0.1713327E+00 ( 4.662eV) - 0.1571288E+00 ( 4.276eV) - -0.4910611E-01 ( -1.336eV) - -0.8470583E-01 ( -2.305eV) - -0.1097153E+00 ( -2.986eV) - -0.1287616E+00 ( -3.504eV) - -0.1292059E+00 ( -3.516eV) - -0.1444283E+00 ( -3.930eV) - -0.1697992E+00 ( -4.621eV) - -0.2278488E+00 ( -6.200eV) - -0.2459036E+00 ( -6.691eV) - -0.2856457E+00 ( -7.773eV) - -0.3024724E+00 ( -8.231eV) - -0.3978582E+00 ( -10.826eV) - - Total PSPW energy : -0.2085116078E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307081E+01 - main loop : 0.108258E+02 - epilogue : 0.354121E-01 - total : 0.139321E+02 - cputime/step: 0.152477E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.885108E-01 0.124663E-02 - dot products : 0.196839E+01 0.277238E-01 - geodesic : 0.201757E+01 0.284165E-01 - ffm_dgemm : 0.379019E+00 0.533829E-02 - fmf_dgemm : 0.149931E+01 0.211170E-01 - m_diagonalize : 0.366576E-01 0.516304E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251471E+00 0.354185E-02 - local pseudopotentials : 0.542879E-03 0.764618E-05 - non-local pseudopotentials : 0.246628E+01 0.347363E-01 - hartree potentials : 0.983000E-02 0.138451E-03 - ion-ion interaction : 0.118171E+01 0.166438E-01 - structure factors : 0.841532E-01 0.118526E-02 - phase factors : 0.557899E-04 0.785774E-06 - masking and packing : 0.363380E+00 0.511802E-02 - queue fft : 0.336839E+01 0.474422E-01 - queue fft (serial) : 0.182209E+01 0.256632E-01 - queue fft (message passing): 0.129067E+01 0.181784E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:56 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995210255311 48.00000000000001 4.7897446890488027E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.705 gamma= 89.132 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144455 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018891E+03 -0.56038E-06 0.60214E-04 - 20 -0.2085018902E+03 -0.13564E-07 0.34205E-07 - 30 -0.2085018903E+03 -0.98271E-09 0.92228E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085018903E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452945671E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630315949E+02 ( 0.96465E+00/electron) - exc-corr energy : -0.5249471096E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021087388E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473870720E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443586163E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3230055616E+01 ( -0.67293E-01/electron) - V_Coul (planewave) : 0.9260631899E+02 ( 0.19293E+01/electron) - V_xc. (planewave) : -0.6787526233E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335711784E+00 - - orbital energies: - 0.7178292E+00 ( 19.533eV) - 0.6137735E+00 ( 16.702eV) - 0.5855872E+00 ( 15.935eV) - 0.5715815E+00 ( 15.554eV) - 0.5630423E+00 ( 15.321eV) - 0.5548475E+00 ( 15.098eV) - 0.5520740E+00 ( 15.023eV) - 0.5399974E+00 ( 14.694eV) - 0.5371356E+00 ( 14.616eV) - 0.5207559E+00 ( 14.171eV) - 0.5131147E+00 ( 13.963eV) - 0.4894613E+00 ( 13.319eV) - 0.4808522E+00 ( 13.085eV) - 0.4737335E+00 ( 12.891eV) - 0.4606706E+00 ( 12.536eV) - 0.4338017E+00 ( 11.804eV) - 0.4296091E+00 ( 11.690eV) - 0.4235135E+00 ( 11.524eV) - 0.4082178E+00 ( 11.108eV) - 0.3891268E+00 ( 10.589eV) - 0.3636891E+00 ( 9.897eV) - 0.3578457E+00 ( 9.738eV) - 0.3376815E+00 ( 9.189eV) - 0.3318214E+00 ( 9.029eV) - 0.3233746E+00 ( 8.800eV) - 0.3211284E+00 ( 8.738eV) - 0.3149463E+00 ( 8.570eV) - 0.3014024E+00 ( 8.202eV) - 0.2805124E+00 ( 7.633eV) - 0.2423958E+00 ( 6.596eV) - 0.2065785E+00 ( 5.621eV) - 0.2037557E+00 ( 5.545eV) - 0.1871658E+00 ( 5.093eV) - 0.1815470E+00 ( 4.940eV) - 0.1713722E+00 ( 4.663eV) - 0.1570444E+00 ( 4.273eV) - -0.4909080E-01 ( -1.336eV) - -0.8472650E-01 ( -2.306eV) - -0.1097830E+00 ( -2.987eV) - -0.1288381E+00 ( -3.506eV) - -0.1293351E+00 ( -3.519eV) - -0.1445271E+00 ( -3.933eV) - -0.1698088E+00 ( -4.621eV) - -0.2278986E+00 ( -6.201eV) - -0.2459785E+00 ( -6.693eV) - -0.2857598E+00 ( -7.776eV) - -0.3025640E+00 ( -8.233eV) - -0.3979479E+00 ( -10.829eV) - - Total PSPW energy : -0.2085018903E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308244E+01 - main loop : 0.909117E+01 - epilogue : 0.352800E-01 - total : 0.122089E+02 - cputime/step: 0.146632E+00 ( 62 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.748656E-01 0.120751E-02 - dot products : 0.168504E+01 0.271781E-01 - geodesic : 0.160165E+01 0.258331E-01 - ffm_dgemm : 0.332341E+00 0.536033E-02 - fmf_dgemm : 0.129277E+01 0.208511E-01 - m_diagonalize : 0.325935E-01 0.525701E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219296E+00 0.353702E-02 - local pseudopotentials : 0.610113E-03 0.984053E-05 - non-local pseudopotentials : 0.216612E+01 0.349374E-01 - hartree potentials : 0.896430E-02 0.144585E-03 - ion-ion interaction : 0.886253E+00 0.142944E-01 - structure factors : 0.697379E-01 0.112481E-02 - phase factors : 0.648499E-04 0.104597E-05 - masking and packing : 0.299026E+00 0.482300E-02 - queue fft : 0.283237E+01 0.456834E-01 - queue fft (serial) : 0.155881E+01 0.251421E-01 - queue fft (message passing): 0.104986E+01 0.169333E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:08 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:08 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.705 gamma= 89.132 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144455 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018978E+03 -0.28751E-07 0.50586E-05 - 20 -0.2085018979E+03 -0.52118E-09 0.11675E-08 - 30 -0.2085018979E+03 -0.36736E-09 0.19905E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085018979E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452949074E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630332468E+02 ( 0.96465E+00/electron) - exc-corr energy : -0.5249472224E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021086159E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473869851E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443584868E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3230382709E+01 ( -0.67300E-01/electron) - V_Coul (planewave) : 0.9260664936E+02 ( 0.19293E+01/electron) - V_xc. (planewave) : -0.6787527425E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335708494E+00 - - orbital energies: - 0.7177864E+00 ( 19.532eV) - 0.6137269E+00 ( 16.700eV) - 0.5856533E+00 ( 15.937eV) - 0.5715298E+00 ( 15.552eV) - 0.5630794E+00 ( 15.322eV) - 0.5548205E+00 ( 15.098eV) - 0.5520702E+00 ( 15.023eV) - 0.5399872E+00 ( 14.694eV) - 0.5371757E+00 ( 14.617eV) - 0.5207839E+00 ( 14.171eV) - 0.5131267E+00 ( 13.963eV) - 0.4894501E+00 ( 13.319eV) - 0.4808265E+00 ( 13.084eV) - 0.4737414E+00 ( 12.891eV) - 0.4606618E+00 ( 12.535eV) - 0.4337881E+00 ( 11.804eV) - 0.4295914E+00 ( 11.690eV) - 0.4235551E+00 ( 11.526eV) - 0.4081820E+00 ( 11.107eV) - 0.3891434E+00 ( 10.589eV) - 0.3637169E+00 ( 9.897eV) - 0.3578796E+00 ( 9.738eV) - 0.3377021E+00 ( 9.189eV) - 0.3317956E+00 ( 9.029eV) - 0.3233918E+00 ( 8.800eV) - 0.3211368E+00 ( 8.739eV) - 0.3149752E+00 ( 8.571eV) - 0.3013854E+00 ( 8.201eV) - 0.2805041E+00 ( 7.633eV) - 0.2423090E+00 ( 6.594eV) - 0.2066046E+00 ( 5.622eV) - 0.2037691E+00 ( 5.545eV) - 0.1871634E+00 ( 5.093eV) - 0.1815048E+00 ( 4.939eV) - 0.1713895E+00 ( 4.664eV) - 0.1570770E+00 ( 4.274eV) - -0.4903349E-01 ( -1.334eV) - -0.8480880E-01 ( -2.308eV) - -0.1097097E+00 ( -2.985eV) - -0.1288039E+00 ( -3.505eV) - -0.1293800E+00 ( -3.521eV) - -0.1445972E+00 ( -3.935eV) - -0.1697295E+00 ( -4.619eV) - -0.2278630E+00 ( -6.201eV) - -0.2460643E+00 ( -6.696eV) - -0.2857079E+00 ( -7.775eV) - -0.3026061E+00 ( -8.234eV) - -0.3979355E+00 ( -10.828eV) - - Total PSPW energy : -0.2085018979E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220773E+00 - main loop : 0.760017E+01 - epilogue : 0.355520E-01 - total : 0.785650E+01 - cputime/step: 0.149023E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.645959E-01 0.126659E-02 - dot products : 0.134055E+01 0.262853E-01 - geodesic : 0.133798E+01 0.262349E-01 - ffm_dgemm : 0.260177E+00 0.510151E-02 - fmf_dgemm : 0.102224E+01 0.200439E-01 - m_diagonalize : 0.253327E-01 0.496719E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180702E+00 0.354319E-02 - local pseudopotentials : 0.580072E-03 0.113740E-04 - non-local pseudopotentials : 0.169114E+01 0.331595E-01 - hartree potentials : 0.682306E-02 0.133786E-03 - ion-ion interaction : 0.887030E+00 0.173927E-01 - structure factors : 0.616276E-01 0.120838E-02 - phase factors : 0.638962E-04 0.125287E-05 - masking and packing : 0.268989E+00 0.527430E-02 - queue fft : 0.239465E+01 0.469540E-01 - queue fft (serial) : 0.129557E+01 0.254033E-01 - queue fft (message passing): 0.918170E+00 0.180033E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:16 2011 <<< -warning: line search wanted E= -208.511741 found E= -208.502053 Giving up search, set alpha= 0.01 - - -------- - Step 191 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92591098 5.52298525 3.02382872 - 2 Si 14.0000 4.29399558 6.46573336 6.56310523 - 3 Si 14.0000 1.91040683 9.93440853 3.46439134 - 4 Si 14.0000 3.30949973 2.05431008 6.12254261 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16880659 9.34198053 8.75659462 - 7 Mg 12.0000 4.05109996 2.64673808 0.83033932 - 8 O 8.0000 0.10712395 8.34250590 1.62595228 - 9 O 8.0000 5.11278261 3.64621270 7.96098167 - 10 O 8.0000 3.51022818 7.26173700 3.33912775 - 11 O 8.0000 1.70967837 4.72698161 6.24780620 - 12 O 8.0000 0.44072475 6.02135030 9.51314814 - 13 O 8.0000 4.77918181 5.96736831 0.07378581 - 14 O 8.0000 1.24540487 2.24714449 2.39776612 - 15 O 8.0000 3.97450169 9.74157412 7.18916783 - 16 O 8.0000 4.51293485 11.36073068 3.48853831 - 17 O 8.0000 0.70697170 0.62798793 6.09839564 - 18 O 8.0000 0.10686622 7.84264233 5.56369206 - 19 O 8.0000 5.11304033 4.14607628 4.02324189 - 20 H 1.0000 5.47156476 9.39586817 4.82301077 - 21 H 1.0000 -0.25165820 2.59285044 4.76392318 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.488 0.904 9.587 > - a= 6.709 b= 10.983 c= 9.744 - alpha= 84.674 beta= 98.703 gamma= 89.132 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.488 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.674 beta= 98.703 gamma= 89.132 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64145255 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116738E+03 -0.25436E-06 0.23521E-04 - 20 -0.2085116744E+03 -0.67720E-08 0.16082E-07 - 30 -0.2085116744E+03 -0.88882E-09 0.40147E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116744E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452732596E+02 ( 0.51099E+00/electron) - hartree energy : 0.4630829920E+02 ( 0.96476E+00/electron) - exc-corr energy : -0.5249666672E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021118850E+03 ( -0.96244E+01/ion) - - kinetic (planewave) : 0.1474108982E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443799875E+03 ( -0.30079E+01/electron) - V_nl (planewave) : -0.3242332554E+01 ( -0.67549E-01/electron) - V_Coul (planewave) : 0.9261659841E+02 ( 0.19295E+01/electron) - V_xc. (planewave) : -0.6787785058E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336125329E+00 - - orbital energies: - 0.7177595E+00 ( 19.531eV) - 0.6138086E+00 ( 16.703eV) - 0.5855875E+00 ( 15.935eV) - 0.5712658E+00 ( 15.545eV) - 0.5625452E+00 ( 15.308eV) - 0.5545911E+00 ( 15.091eV) - 0.5520283E+00 ( 15.022eV) - 0.5401548E+00 ( 14.698eV) - 0.5370075E+00 ( 14.613eV) - 0.5206864E+00 ( 14.169eV) - 0.5131672E+00 ( 13.964eV) - 0.4895995E+00 ( 13.323eV) - 0.4809758E+00 ( 13.088eV) - 0.4737198E+00 ( 12.891eV) - 0.4607820E+00 ( 12.539eV) - 0.4336721E+00 ( 11.801eV) - 0.4293571E+00 ( 11.683eV) - 0.4233048E+00 ( 11.519eV) - 0.4080939E+00 ( 11.105eV) - 0.3890550E+00 ( 10.587eV) - 0.3635424E+00 ( 9.893eV) - 0.3576916E+00 ( 9.733eV) - 0.3375859E+00 ( 9.186eV) - 0.3318918E+00 ( 9.031eV) - 0.3233456E+00 ( 8.799eV) - 0.3211877E+00 ( 8.740eV) - 0.3149619E+00 ( 8.571eV) - 0.3013979E+00 ( 8.202eV) - 0.2803045E+00 ( 7.628eV) - 0.2424902E+00 ( 6.599eV) - 0.2066328E+00 ( 5.623eV) - 0.2037853E+00 ( 5.545eV) - 0.1871887E+00 ( 5.094eV) - 0.1815944E+00 ( 4.941eV) - 0.1713079E+00 ( 4.662eV) - 0.1571002E+00 ( 4.275eV) - -0.4905077E-01 ( -1.335eV) - -0.8469842E-01 ( -2.305eV) - -0.1096949E+00 ( -2.985eV) - -0.1287568E+00 ( -3.504eV) - -0.1292474E+00 ( -3.517eV) - -0.1444343E+00 ( -3.930eV) - -0.1697724E+00 ( -4.620eV) - -0.2278660E+00 ( -6.201eV) - -0.2458853E+00 ( -6.691eV) - -0.2857417E+00 ( -7.775eV) - -0.3024605E+00 ( -8.230eV) - -0.3978993E+00 ( -10.827eV) - - Total PSPW energy : -0.2085116744E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00195 -0.00207 0.00032 ) - 2 Si ( 0.00195 0.00207 -0.00032 ) - 3 Si ( 0.00103 0.00546 0.00362 ) - 4 Si ( -0.00103 -0.00546 -0.00362 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00122 0.00078 0.00245 ) - 7 Mg ( 0.00122 -0.00078 -0.00245 ) - 8 O ( -0.01247 0.01043 -0.02036 ) - 9 O ( 0.01247 -0.01043 0.02036 ) - 10 O ( -0.00655 -0.00843 0.00020 ) - 11 O ( 0.00655 0.00843 -0.00020 ) - 12 O ( 0.00157 0.00831 -0.00080 ) - 13 O ( -0.00157 -0.00831 0.00080 ) - 14 O ( 0.00218 0.00976 -0.00277 ) - 15 O ( -0.00218 -0.00976 0.00277 ) - 16 O ( 0.00254 0.00412 0.00053 ) - 17 O ( -0.00254 -0.00412 -0.00053 ) - 18 O ( 0.00162 0.00514 -0.00226 ) - 19 O ( -0.00162 -0.00514 0.00226 ) - 20 H ( 0.00010 0.00435 -0.00059 ) - 21 H ( -0.00010 -0.00435 0.00059 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.471204E-01 - |F|/nion = 0.224383E-02 - max|Fatom|= 0.260551E-01 ( 1.340eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00458 0.00638 0.00955 ) - ( 0.01074 -0.00613 -0.00475 ) - ( 0.01504 -0.00480 0.00626 ) - =================================================== - |S| = 0.24836E-01 - pressure = 0.157E-02 au - = 0.461E+00 Mbar - = 0.461E+02 GPa - = 0.455E+06 atm - - - dE/da = 0.00474 - dE/db = -0.00613 - dE/dc = 0.00426 - dE/dalpha = 0.05337 - dE/dbeta = -0.10136 - dE/dgamma = -0.06185 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307270E+01 - main loop : 0.138278E+02 - epilogue : 0.386560E-01 - total : 0.169391E+02 - cputime/step: 0.226684E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.103162E+00 0.169118E-02 - dot products : 0.188639E+01 0.309244E-01 - geodesic : 0.182597E+01 0.299340E-01 - ffm_dgemm : 0.335622E+00 0.550200E-02 - fmf_dgemm : 0.132153E+01 0.216645E-01 - m_diagonalize : 0.323520E-01 0.530360E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.216101E+00 0.354264E-02 - local pseudopotentials : 0.487304E-02 0.798859E-04 - non-local pseudopotentials : 0.231148E+01 0.378932E-01 - hartree potentials : 0.825882E-02 0.135390E-03 - ion-ion interaction : 0.183362E+01 0.300593E-01 - structure factors : 0.818195E-01 0.134130E-02 - phase factors : 0.562668E-04 0.922406E-06 - masking and packing : 0.344430E+00 0.564639E-02 - queue fft : 0.294509E+01 0.482802E-01 - queue fft (serial) : 0.158204E+01 0.259351E-01 - queue fft (message passing): 0.114501E+01 0.187707E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:33 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 191 -208.51167440 -2.2D-05 0.16723 0.05455 0.00003 0.00014 10425.9 - ok ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990519357917 48.00000000000000 9.4806420833037919E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.705 0.096 0.000 > - a2=< 0.000 10.993 0.000 > - a3=< -1.507 0.910 9.583 > - reciprocal: b1=< 0.937 0.000 0.147 > - b2=< -0.008 0.572 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.705 b= 10.993 c= 9.744 - alpha= 84.640 beta= 98.819 gamma= 89.177 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64083187 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085048235E+03 -0.17533E-03 0.20664E-01 - 20 -0.2085051625E+03 -0.38447E-05 0.10115E-04 - 30 -0.2085051721E+03 -0.16071E-06 0.34496E-06 - 40 -0.2085051725E+03 -0.51171E-08 0.12116E-07 - 50 -0.2085051725E+03 -0.88511E-09 0.20537E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085051725E+03 ( -0.99288E+01/ion) - total orbital energy: 0.2452515162E+02 ( 0.51094E+00/electron) - hartree energy : 0.4655468031E+02 ( 0.96989E+00/electron) - exc-corr energy : -0.5249237405E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2018567318E+03 ( -0.96122E+01/ion) - - kinetic (planewave) : 0.1473801546E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1448652736E+03 ( -0.30180E+01/electron) - V_nl (planewave) : -0.3225627883E+01 ( -0.67201E-01/electron) - V_Coul (planewave) : 0.9310936062E+02 ( 0.19398E+01/electron) - V_xc. (planewave) : -0.6787346205E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8335925777E+00 - - orbital energies: - 0.7231069E+00 ( 19.677eV) - 0.6141036E+00 ( 16.711eV) - 0.5861251E+00 ( 15.949eV) - 0.5737361E+00 ( 15.612eV) - 0.5641960E+00 ( 15.353eV) - 0.5554858E+00 ( 15.116eV) - 0.5524424E+00 ( 15.033eV) - 0.5382607E+00 ( 14.647eV) - 0.5373028E+00 ( 14.621eV) - 0.5211189E+00 ( 14.180eV) - 0.5134079E+00 ( 13.971eV) - 0.4890428E+00 ( 13.308eV) - 0.4810627E+00 ( 13.090eV) - 0.4746689E+00 ( 12.917eV) - 0.4587770E+00 ( 12.484eV) - 0.4332885E+00 ( 11.790eV) - 0.4288012E+00 ( 11.668eV) - 0.4221697E+00 ( 11.488eV) - 0.4091728E+00 ( 11.134eV) - 0.3861742E+00 ( 10.508eV) - 0.3646077E+00 ( 9.922eV) - 0.3588619E+00 ( 9.765eV) - 0.3391198E+00 ( 9.228eV) - 0.3314287E+00 ( 9.019eV) - 0.3232970E+00 ( 8.797eV) - 0.3214032E+00 ( 8.746eV) - 0.3127016E+00 ( 8.509eV) - 0.3008714E+00 ( 8.187eV) - 0.2825530E+00 ( 7.689eV) - 0.2423333E+00 ( 6.594eV) - 0.2056259E+00 ( 5.595eV) - 0.2014369E+00 ( 5.481eV) - 0.1876555E+00 ( 5.106eV) - 0.1799707E+00 ( 4.897eV) - 0.1705896E+00 ( 4.642eV) - 0.1559926E+00 ( 4.245eV) - -0.4786551E-01 ( -1.302eV) - -0.8483397E-01 ( -2.308eV) - -0.1091256E+00 ( -2.969eV) - -0.1286391E+00 ( -3.500eV) - -0.1304266E+00 ( -3.549eV) - -0.1446927E+00 ( -3.937eV) - -0.1691341E+00 ( -4.602eV) - -0.2283443E+00 ( -6.214eV) - -0.2453821E+00 ( -6.677eV) - -0.2884187E+00 ( -7.848eV) - -0.3023657E+00 ( -8.228eV) - -0.3990888E+00 ( -10.860eV) - - Total PSPW energy : -0.2085051725E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308544E+01 - main loop : 0.157390E+02 - epilogue : 0.357449E-01 - total : 0.188602E+02 - cputime/step: 0.145731E+00 ( 108 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.130858E+00 0.121165E-02 - dot products : 0.295050E+01 0.273194E-01 - geodesic : 0.296448E+01 0.274489E-01 - ffm_dgemm : 0.554912E+00 0.513807E-02 - fmf_dgemm : 0.219838E+01 0.203554E-01 - m_diagonalize : 0.539403E-01 0.499447E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.382205E+00 0.353893E-02 - local pseudopotentials : 0.587940E-03 0.544389E-05 - non-local pseudopotentials : 0.363662E+01 0.336724E-01 - hartree potentials : 0.148823E-01 0.137799E-03 - ion-ion interaction : 0.147755E+01 0.136810E-01 - structure factors : 0.115748E+00 0.107174E-02 - phase factors : 0.581741E-04 0.538649E-06 - masking and packing : 0.534624E+00 0.495022E-02 - queue fft : 0.500679E+01 0.463591E-01 - queue fft (serial) : 0.273303E+01 0.253058E-01 - queue fft (message passing): 0.188621E+01 0.174649E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:52 2011 <<< - Line search: - step= 1.00 grad=-1.8D-03 hess= 8.3D-03 energy= -208.505172 mode=bracket - new step= 0.11 predicted energy= -208.511770 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994974009604 48.00000000000000 5.0259903957794450E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.101 0.000 > - a2=< 0.000 10.984 0.000 > - a3=< -1.490 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.984 c= 9.744 - alpha= 84.670 beta= 98.716 gamma= 89.136 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64138584 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018183E+03 -0.14113E-03 0.16457E-01 - 20 -0.2085020909E+03 -0.29642E-05 0.78888E-05 - 30 -0.2085020982E+03 -0.12353E-06 0.25164E-06 - 40 -0.2085020985E+03 -0.39583E-08 0.95555E-08 - 50 -0.2085020985E+03 -0.92490E-09 0.13149E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085020985E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452941329E+02 ( 0.51103E+00/electron) - hartree energy : 0.4632668793E+02 ( 0.96514E+00/electron) - exc-corr energy : -0.5249433357E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2020853823E+03 ( -0.96231E+01/ion) - - kinetic (planewave) : 0.1473854635E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1444052918E+03 ( -0.30084E+01/electron) - V_nl (planewave) : -0.3229242314E+01 ( -0.67276E-01/electron) - V_Coul (planewave) : 0.9265337587E+02 ( 0.19303E+01/electron) - V_xc. (planewave) : -0.6787489204E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335696567E+00 - - orbital energies: - 0.7183710E+00 ( 19.548eV) - 0.6138405E+00 ( 16.704eV) - 0.5856171E+00 ( 15.936eV) - 0.5718300E+00 ( 15.560eV) - 0.5631178E+00 ( 15.323eV) - 0.5549499E+00 ( 15.101eV) - 0.5521344E+00 ( 15.024eV) - 0.5397154E+00 ( 14.687eV) - 0.5372264E+00 ( 14.619eV) - 0.5208010E+00 ( 14.172eV) - 0.5131497E+00 ( 13.964eV) - 0.4894192E+00 ( 13.318eV) - 0.4808672E+00 ( 13.085eV) - 0.4738252E+00 ( 12.894eV) - 0.4604958E+00 ( 12.531eV) - 0.4337479E+00 ( 11.803eV) - 0.4295570E+00 ( 11.689eV) - 0.4233736E+00 ( 11.521eV) - 0.4083252E+00 ( 11.111eV) - 0.3888590E+00 ( 10.581eV) - 0.3637713E+00 ( 9.899eV) - 0.3579217E+00 ( 9.740eV) - 0.3377811E+00 ( 9.192eV) - 0.3317881E+00 ( 9.028eV) - 0.3234041E+00 ( 8.800eV) - 0.3211509E+00 ( 8.739eV) - 0.3147160E+00 ( 8.564eV) - 0.3013651E+00 ( 8.201eV) - 0.2807025E+00 ( 7.638eV) - 0.2424211E+00 ( 6.597eV) - 0.2064704E+00 ( 5.618eV) - 0.2035340E+00 ( 5.538eV) - 0.1872092E+00 ( 5.094eV) - 0.1814216E+00 ( 4.937eV) - 0.1713025E+00 ( 4.661eV) - 0.1569434E+00 ( 4.271eV) - -0.4898296E-01 ( -1.333eV) - -0.8467268E-01 ( -2.304eV) - -0.1097568E+00 ( -2.987eV) - -0.1288363E+00 ( -3.506eV) - -0.1294222E+00 ( -3.522eV) - -0.1445126E+00 ( -3.932eV) - -0.1697799E+00 ( -4.620eV) - -0.2279572E+00 ( -6.203eV) - -0.2458877E+00 ( -6.691eV) - -0.2860245E+00 ( -7.783eV) - -0.3025302E+00 ( -8.232eV) - -0.3980567E+00 ( -10.832eV) - - Total PSPW energy : -0.2085020985E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308424E+01 - main loop : 0.152495E+02 - epilogue : 0.359929E-01 - total : 0.183697E+02 - cputime/step: 0.146630E+00 ( 104 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.126478E+00 0.121613E-02 - dot products : 0.285331E+01 0.274357E-01 - geodesic : 0.287165E+01 0.276120E-01 - ffm_dgemm : 0.546378E+00 0.525364E-02 - fmf_dgemm : 0.214129E+01 0.205894E-01 - m_diagonalize : 0.533550E-01 0.513029E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368234E+00 0.354072E-02 - local pseudopotentials : 0.605106E-03 0.581833E-05 - non-local pseudopotentials : 0.350755E+01 0.337264E-01 - hartree potentials : 0.144620E-01 0.139058E-03 - ion-ion interaction : 0.147731E+01 0.142049E-01 - structure factors : 0.113541E+00 0.109174E-02 - phase factors : 0.548363E-04 0.527272E-06 - masking and packing : 0.516611E+00 0.496741E-02 - queue fft : 0.481727E+01 0.463199E-01 - queue fft (serial) : 0.263070E+01 0.252952E-01 - queue fft (message passing): 0.181350E+01 0.174375E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.706 gamma= 89.133 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143588 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019158E+03 -0.10845E-05 0.13382E-03 - 20 -0.2085019179E+03 -0.22836E-07 0.58315E-07 - 30 -0.2085019180E+03 -0.10930E-08 0.19582E-08 - 40 -0.2085019180E+03 -0.82390E-09 0.59093E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019180E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452946276E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630664960E+02 ( 0.96472E+00/electron) - exc-corr energy : -0.5249464156E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021052805E+03 ( -0.96241E+01/ion) - - kinetic (planewave) : 0.1473867682E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443657365E+03 ( -0.30076E+01/electron) - V_nl (planewave) : -0.3229677227E+01 ( -0.67285E-01/electron) - V_Coul (planewave) : 0.9261329921E+02 ( 0.19294E+01/electron) - V_xc. (planewave) : -0.6787519090E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335707943E+00 - - orbital energies: - 0.7179258E+00 ( 19.536eV) - 0.6138038E+00 ( 16.703eV) - 0.5855636E+00 ( 15.934eV) - 0.5716414E+00 ( 15.555eV) - 0.5630383E+00 ( 15.321eV) - 0.5548742E+00 ( 15.099eV) - 0.5520859E+00 ( 15.023eV) - 0.5399590E+00 ( 14.693eV) - 0.5371329E+00 ( 14.616eV) - 0.5207505E+00 ( 14.170eV) - 0.5131154E+00 ( 13.963eV) - 0.4894597E+00 ( 13.319eV) - 0.4808669E+00 ( 13.085eV) - 0.4737433E+00 ( 12.891eV) - 0.4606476E+00 ( 12.535eV) - 0.4337998E+00 ( 11.804eV) - 0.4296088E+00 ( 11.690eV) - 0.4234758E+00 ( 11.523eV) - 0.4082480E+00 ( 11.109eV) - 0.3890803E+00 ( 10.587eV) - 0.3636897E+00 ( 9.897eV) - 0.3578432E+00 ( 9.737eV) - 0.3376873E+00 ( 9.189eV) - 0.3318275E+00 ( 9.030eV) - 0.3233730E+00 ( 8.799eV) - 0.3211282E+00 ( 8.738eV) - 0.3148991E+00 ( 8.569eV) - 0.3014037E+00 ( 8.202eV) - 0.2805450E+00 ( 7.634eV) - 0.2424367E+00 ( 6.597eV) - 0.2065516E+00 ( 5.621eV) - 0.2037181E+00 ( 5.543eV) - 0.1871742E+00 ( 5.093eV) - 0.1815468E+00 ( 4.940eV) - 0.1713557E+00 ( 4.663eV) - 0.1570153E+00 ( 4.273eV) - -0.4909801E-01 ( -1.336eV) - -0.8468286E-01 ( -2.304eV) - -0.1098089E+00 ( -2.988eV) - -0.1288512E+00 ( -3.506eV) - -0.1293298E+00 ( -3.519eV) - -0.1444956E+00 ( -3.932eV) - -0.1698378E+00 ( -4.622eV) - -0.2279217E+00 ( -6.202eV) - -0.2459278E+00 ( -6.692eV) - -0.2858203E+00 ( -7.778eV) - -0.3025424E+00 ( -8.233eV) - -0.3979685E+00 ( -10.829eV) - - Total PSPW energy : -0.2085019180E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307474E+01 - main loop : 0.109736E+02 - epilogue : 0.368221E-01 - total : 0.140852E+02 - cputime/step: 0.148292E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.910411E-01 0.123028E-02 - dot products : 0.201838E+01 0.272754E-01 - geodesic : 0.200664E+01 0.271167E-01 - ffm_dgemm : 0.372586E+00 0.503495E-02 - fmf_dgemm : 0.147640E+01 0.199513E-01 - m_diagonalize : 0.365596E-01 0.494048E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261767E+00 0.353739E-02 - local pseudopotentials : 0.557184E-03 0.752952E-05 - non-local pseudopotentials : 0.251039E+01 0.339242E-01 - hartree potentials : 0.101938E-01 0.137754E-03 - ion-ion interaction : 0.118284E+01 0.159843E-01 - structure factors : 0.864151E-01 0.116777E-02 - phase factors : 0.610352E-04 0.824799E-06 - masking and packing : 0.372662E+00 0.503597E-02 - queue fft : 0.343139E+01 0.463701E-01 - queue fft (serial) : 0.187135E+01 0.252885E-01 - queue fft (message passing): 0.129568E+01 0.175092E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:25 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.982 0.000 > - a3=< -1.488 0.904 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.982 c= 9.744 - alpha= 84.675 beta= 98.700 gamma= 89.130 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64146922 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085116246E+03 -0.82413E-06 0.76984E-04 - 20 -0.2085116262E+03 -0.19295E-07 0.48778E-07 - 30 -0.2085116263E+03 -0.60783E-09 0.15351E-08 - 40 -0.2085116263E+03 -0.58628E-09 0.34063E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085116263E+03 ( -0.99291E+01/ion) - total orbital energy: 0.2452731835E+02 ( 0.51099E+00/electron) - hartree energy : 0.4630165140E+02 ( 0.96462E+00/electron) - exc-corr energy : -0.5249677486E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2021184756E+03 ( -0.96247E+01/ion) - - kinetic (planewave) : 0.1474113647E+03 ( 0.30711E+01/electron) - V_local (planewave) : -0.1443669262E+03 ( -0.30076E+01/electron) - V_nl (planewave) : -0.3242465794E+01 ( -0.67551E-01/electron) - V_Coul (planewave) : 0.9260330281E+02 ( 0.19292E+01/electron) - V_xc. (planewave) : -0.6787795721E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336131112E+00 - - orbital energies: - 0.7176099E+00 ( 19.527eV) - 0.6137960E+00 ( 16.702eV) - 0.5855700E+00 ( 15.934eV) - 0.5712012E+00 ( 15.543eV) - 0.5625178E+00 ( 15.307eV) - 0.5545647E+00 ( 15.091eV) - 0.5520120E+00 ( 15.021eV) - 0.5402374E+00 ( 14.701eV) - 0.5369755E+00 ( 14.612eV) - 0.5206686E+00 ( 14.168eV) - 0.5131551E+00 ( 13.964eV) - 0.4896141E+00 ( 13.323eV) - 0.4809769E+00 ( 13.088eV) - 0.4736912E+00 ( 12.890eV) - 0.4608326E+00 ( 12.540eV) - 0.4336906E+00 ( 11.801eV) - 0.4293720E+00 ( 11.684eV) - 0.4233378E+00 ( 11.520eV) - 0.4080678E+00 ( 11.104eV) - 0.3891280E+00 ( 10.589eV) - 0.3635146E+00 ( 9.892eV) - 0.3576653E+00 ( 9.733eV) - 0.3375582E+00 ( 9.185eV) - 0.3319052E+00 ( 9.032eV) - 0.3233315E+00 ( 8.798eV) - 0.3211802E+00 ( 8.740eV) - 0.3150227E+00 ( 8.572eV) - 0.3014107E+00 ( 8.202eV) - 0.2802516E+00 ( 7.626eV) - 0.2424955E+00 ( 6.599eV) - 0.2066604E+00 ( 5.624eV) - 0.2038464E+00 ( 5.547eV) - 0.1871776E+00 ( 5.093eV) - 0.1816357E+00 ( 4.943eV) - 0.1713254E+00 ( 4.662eV) - 0.1571239E+00 ( 4.276eV) - -0.4908979E-01 ( -1.336eV) - -0.8470370E-01 ( -2.305eV) - -0.1097117E+00 ( -2.985eV) - -0.1287616E+00 ( -3.504eV) - -0.1292163E+00 ( -3.516eV) - -0.1444292E+00 ( -3.930eV) - -0.1697915E+00 ( -4.620eV) - -0.2278544E+00 ( -6.200eV) - -0.2458984E+00 ( -6.691eV) - -0.2856741E+00 ( -7.774eV) - -0.3024644E+00 ( -8.231eV) - -0.3978701E+00 ( -10.827eV) - - Total PSPW energy : -0.2085116263E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307306E+01 - main loop : 0.108405E+02 - epilogue : 0.383010E-01 - total : 0.139518E+02 - cputime/step: 0.152683E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.876229E-01 0.123413E-02 - dot products : 0.201610E+01 0.283958E-01 - geodesic : 0.197452E+01 0.278102E-01 - ffm_dgemm : 0.371733E+00 0.523568E-02 - fmf_dgemm : 0.147874E+01 0.208274E-01 - m_diagonalize : 0.362976E-01 0.511233E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251039E+00 0.353575E-02 - local pseudopotentials : 0.612020E-03 0.862001E-05 - non-local pseudopotentials : 0.256857E+01 0.361770E-01 - hartree potentials : 0.102026E-01 0.143699E-03 - ion-ion interaction : 0.118196E+01 0.166474E-01 - structure factors : 0.856340E-01 0.120611E-02 - phase factors : 0.541210E-04 0.762268E-06 - masking and packing : 0.350192E+00 0.493229E-02 - queue fft : 0.331387E+01 0.466743E-01 - queue fft (serial) : 0.180508E+01 0.254237E-01 - queue fft (message passing): 0.125118E+01 0.176223E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:38 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995211030770 48.00000000000001 4.7889692297076181E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.706 gamma= 89.133 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143588 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019217E+03 -0.62042E-06 0.66896E-04 - 20 -0.2085019230E+03 -0.14820E-07 0.37405E-07 - 30 -0.2085019230E+03 -0.54108E-09 0.11126E-08 - 40 -0.2085019230E+03 -0.37116E-09 0.25598E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019230E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452946784E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630672268E+02 ( 0.96472E+00/electron) - exc-corr energy : -0.5249464753E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021052187E+03 ( -0.96241E+01/ion) - - kinetic (planewave) : 0.1473867860E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443655906E+03 ( -0.30076E+01/electron) - V_nl (planewave) : -0.3229974874E+01 ( -0.67291E-01/electron) - V_Coul (planewave) : 0.9261344537E+02 ( 0.19294E+01/electron) - V_xc. (planewave) : -0.6787519804E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335707799E+00 - - orbital energies: - 0.7179065E+00 ( 19.535eV) - 0.6137780E+00 ( 16.702eV) - 0.5855997E+00 ( 15.935eV) - 0.5716137E+00 ( 15.555eV) - 0.5630586E+00 ( 15.322eV) - 0.5548609E+00 ( 15.099eV) - 0.5520836E+00 ( 15.023eV) - 0.5399530E+00 ( 14.693eV) - 0.5371545E+00 ( 14.617eV) - 0.5207660E+00 ( 14.171eV) - 0.5131224E+00 ( 13.963eV) - 0.4894532E+00 ( 13.319eV) - 0.4808520E+00 ( 13.085eV) - 0.4737481E+00 ( 12.891eV) - 0.4606429E+00 ( 12.535eV) - 0.4337920E+00 ( 11.804eV) - 0.4295996E+00 ( 11.690eV) - 0.4234965E+00 ( 11.524eV) - 0.4082298E+00 ( 11.109eV) - 0.3890892E+00 ( 10.588eV) - 0.3637049E+00 ( 9.897eV) - 0.3578614E+00 ( 9.738eV) - 0.3376982E+00 ( 9.189eV) - 0.3318133E+00 ( 9.029eV) - 0.3233821E+00 ( 8.800eV) - 0.3211329E+00 ( 8.739eV) - 0.3149142E+00 ( 8.569eV) - 0.3013946E+00 ( 8.201eV) - 0.2805398E+00 ( 7.634eV) - 0.2423892E+00 ( 6.596eV) - 0.2065648E+00 ( 5.621eV) - 0.2037236E+00 ( 5.544eV) - 0.1871717E+00 ( 5.093eV) - 0.1815228E+00 ( 4.940eV) - 0.1713642E+00 ( 4.663eV) - 0.1570333E+00 ( 4.273eV) - -0.4906657E-01 ( -1.335eV) - -0.8472643E-01 ( -2.306eV) - -0.1097701E+00 ( -2.987eV) - -0.1288338E+00 ( -3.506eV) - -0.1293539E+00 ( -3.520eV) - -0.1445335E+00 ( -3.933eV) - -0.1697949E+00 ( -4.620eV) - -0.2279034E+00 ( -6.202eV) - -0.2459750E+00 ( -6.693eV) - -0.2857939E+00 ( -7.777eV) - -0.3025630E+00 ( -8.233eV) - -0.3979628E+00 ( -10.829eV) - - Total PSPW energy : -0.2085019230E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309092E+01 - main loop : 0.104679E+02 - epilogue : 0.388260E-01 - total : 0.135976E+02 - cputime/step: 0.149541E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.851166E-01 0.121595E-02 - dot products : 0.191303E+01 0.273289E-01 - geodesic : 0.181104E+01 0.258720E-01 - ffm_dgemm : 0.370037E+00 0.528624E-02 - fmf_dgemm : 0.143739E+01 0.205342E-01 - m_diagonalize : 0.363088E-01 0.518697E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247728E+00 0.353897E-02 - local pseudopotentials : 0.618935E-03 0.884192E-05 - non-local pseudopotentials : 0.247791E+01 0.353986E-01 - hartree potentials : 0.996995E-02 0.142428E-03 - ion-ion interaction : 0.118231E+01 0.168901E-01 - structure factors : 0.858791E-01 0.122684E-02 - phase factors : 0.641346E-04 0.916209E-06 - masking and packing : 0.338320E+00 0.483314E-02 - queue fft : 0.320390E+01 0.457700E-01 - queue fft (serial) : 0.176290E+01 0.251843E-01 - queue fft (message passing): 0.118935E+01 0.169907E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:52 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.706 gamma= 89.133 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64143588 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085019309E+03 -0.32668E-07 0.57021E-05 - 20 -0.2085019309E+03 -0.62956E-09 0.13671E-08 - 30 -0.2085019309E+03 -0.44632E-09 0.25770E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085019309E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452951835E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630691706E+02 ( 0.96473E+00/electron) - exc-corr energy : -0.5249465156E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021050817E+03 ( -0.96241E+01/ion) - - kinetic (planewave) : 0.1473866585E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443654439E+03 ( -0.30076E+01/electron) - V_nl (planewave) : -0.3230329395E+01 ( -0.67299E-01/electron) - V_Coul (planewave) : 0.9261383411E+02 ( 0.19295E+01/electron) - V_xc. (planewave) : -0.6787520103E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335702933E+00 - - orbital energies: - 0.7178613E+00 ( 19.534eV) - 0.6137267E+00 ( 16.700eV) - 0.5856717E+00 ( 15.937eV) - 0.5715585E+00 ( 15.553eV) - 0.5630993E+00 ( 15.323eV) - 0.5548335E+00 ( 15.098eV) - 0.5520801E+00 ( 15.023eV) - 0.5399412E+00 ( 14.693eV) - 0.5371986E+00 ( 14.618eV) - 0.5207964E+00 ( 14.172eV) - 0.5131368E+00 ( 13.963eV) - 0.4894404E+00 ( 13.318eV) - 0.4808237E+00 ( 13.084eV) - 0.4737578E+00 ( 12.892eV) - 0.4606337E+00 ( 12.535eV) - 0.4337768E+00 ( 11.804eV) - 0.4295813E+00 ( 11.690eV) - 0.4235387E+00 ( 11.525eV) - 0.4081931E+00 ( 11.108eV) - 0.3891084E+00 ( 10.588eV) - 0.3637356E+00 ( 9.898eV) - 0.3578981E+00 ( 9.739eV) - 0.3377200E+00 ( 9.190eV) - 0.3317857E+00 ( 9.028eV) - 0.3234007E+00 ( 8.800eV) - 0.3211414E+00 ( 8.739eV) - 0.3149451E+00 ( 8.570eV) - 0.3013771E+00 ( 8.201eV) - 0.2805294E+00 ( 7.634eV) - 0.2422947E+00 ( 6.593eV) - 0.2065924E+00 ( 5.622eV) - 0.2037370E+00 ( 5.544eV) - 0.1871683E+00 ( 5.093eV) - 0.1814753E+00 ( 4.938eV) - 0.1713830E+00 ( 4.664eV) - 0.1570710E+00 ( 4.274eV) - -0.4900214E-01 ( -1.333eV) - -0.8481346E-01 ( -2.308eV) - -0.1096919E+00 ( -2.985eV) - -0.1287981E+00 ( -3.505eV) - -0.1294019E+00 ( -3.521eV) - -0.1446097E+00 ( -3.935eV) - -0.1697090E+00 ( -4.618eV) - -0.2278660E+00 ( -6.201eV) - -0.2460681E+00 ( -6.696eV) - -0.2857400E+00 ( -7.775eV) - -0.3026031E+00 ( -8.234eV) - -0.3979498E+00 ( -10.829eV) - - Total PSPW energy : -0.2085019309E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224056E+00 - main loop : 0.781463E+01 - epilogue : 0.348561E-01 - total : 0.807354E+01 - cputime/step: 0.147446E+00 ( 53 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.663800E-01 0.125245E-02 - dot products : 0.139010E+01 0.262283E-01 - geodesic : 0.134494E+01 0.253762E-01 - ffm_dgemm : 0.256551E+00 0.484058E-02 - fmf_dgemm : 0.102160E+01 0.192754E-01 - m_diagonalize : 0.249987E-01 0.471673E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187812E+00 0.354363E-02 - local pseudopotentials : 0.612020E-03 0.115476E-04 - non-local pseudopotentials : 0.177532E+01 0.334967E-01 - hartree potentials : 0.707078E-02 0.133411E-03 - ion-ion interaction : 0.887670E+00 0.167485E-01 - structure factors : 0.631750E-01 0.119198E-02 - phase factors : 0.619888E-04 0.116960E-05 - masking and packing : 0.275470E+00 0.519754E-02 - queue fft : 0.247871E+01 0.467681E-01 - queue fft (serial) : 0.134358E+01 0.253505E-01 - queue fft (message passing): 0.945095E+00 0.178320E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:46:00 2011 <<< -warning: line search wanted E= -208.511770 found E= -208.502098 Giving up search, set alpha= 0.01 - - -------- - Step 192 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.92570535 5.52297561 3.02366467 - 2 Si 14.0000 4.29390022 6.46588668 6.56322155 - 3 Si 14.0000 1.91003205 9.93394130 3.46540426 - 4 Si 14.0000 3.30957352 2.05492099 6.12148196 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16886998 9.34239053 8.75708271 - 7 Mg 12.0000 4.05073560 2.64647176 0.82980351 - 8 O 8.0000 0.10710630 8.34270865 1.62590169 - 9 O 8.0000 5.11249928 3.64615364 7.96098453 - 10 O 8.0000 3.51018754 7.26162580 3.33900277 - 11 O 8.0000 1.70941803 4.72723649 6.24788345 - 12 O 8.0000 0.44037787 6.02153462 9.51297476 - 13 O 8.0000 4.77922770 5.96732767 0.07391146 - 14 O 8.0000 1.24528430 2.24767218 2.39796579 - 15 O 8.0000 3.97432128 9.74119011 7.18892042 - 16 O 8.0000 4.51262638 11.36079738 3.48820739 - 17 O 8.0000 0.70697919 0.62806491 6.09867882 - 18 O 8.0000 0.10674942 7.84285845 5.56353740 - 19 O 8.0000 5.11285616 4.14600384 4.02334882 - 20 H 1.0000 5.47100569 9.39612034 4.82305853 - 21 H 1.0000 -0.25140012 2.59274195 4.76382769 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.705 gamma= 89.132 - omega= 706.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.708 0.102 0.000 > - a2=< 0.000 10.983 0.000 > - a3=< -1.489 0.905 9.587 > - reciprocal: b1=< 0.937 0.000 0.145 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.709 b= 10.983 c= 9.744 - alpha= 84.673 beta= 98.705 gamma= 89.132 - omega= 706.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.14 and 8 - madelung= 1.64144421 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085018877E+03 -0.45838E-07 0.79424E-05 - 20 -0.2085018878E+03 -0.76334E-09 0.22186E-08 - 30 -0.2085018878E+03 -0.49934E-09 0.29242E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085018878E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452944858E+02 ( 0.51103E+00/electron) - hartree energy : 0.4630330164E+02 ( 0.96465E+00/electron) - exc-corr energy : -0.5249469831E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2021085845E+03 ( -0.96242E+01/ion) - - kinetic (planewave) : 0.1473870621E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1443591261E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.3229842610E+01 ( -0.67288E-01/electron) - V_Coul (planewave) : 0.9260660328E+02 ( 0.19293E+01/electron) - V_xc. (planewave) : -0.6787524810E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335712224E+00 - - orbital energies: - 0.7178541E+00 ( 19.534eV) - 0.6137978E+00 ( 16.702eV) - 0.5855545E+00 ( 15.934eV) - 0.5716101E+00 ( 15.554eV) - 0.5630253E+00 ( 15.321eV) - 0.5548614E+00 ( 15.099eV) - 0.5520772E+00 ( 15.023eV) - 0.5400003E+00 ( 14.694eV) - 0.5371165E+00 ( 14.616eV) - 0.5207421E+00 ( 14.170eV) - 0.5131090E+00 ( 13.963eV) - 0.4894666E+00 ( 13.319eV) - 0.4808666E+00 ( 13.085eV) - 0.4737292E+00 ( 12.891eV) - 0.4606732E+00 ( 12.536eV) - 0.4338085E+00 ( 11.805eV) - 0.4296169E+00 ( 11.691eV) - 0.4234925E+00 ( 11.524eV) - 0.4082355E+00 ( 11.109eV) - 0.3891163E+00 ( 10.588eV) - 0.3636759E+00 ( 9.896eV) - 0.3578300E+00 ( 9.737eV) - 0.3376722E+00 ( 9.189eV) - 0.3318343E+00 ( 9.030eV) - 0.3233668E+00 ( 8.799eV) - 0.3211245E+00 ( 8.738eV) - 0.3149293E+00 ( 8.570eV) - 0.3014097E+00 ( 8.202eV) - 0.2805190E+00 ( 7.633eV) - 0.2424396E+00 ( 6.597eV) - 0.2065645E+00 ( 5.621eV) - 0.2037479E+00 ( 5.544eV) - 0.1871677E+00 ( 5.093eV) - 0.1815676E+00 ( 4.941eV) - 0.1713635E+00 ( 4.663eV) - 0.1570257E+00 ( 4.273eV) - -0.4911882E-01 ( -1.337eV) - -0.8468464E-01 ( -2.304eV) - -0.1098177E+00 ( -2.988eV) - -0.1288540E+00 ( -3.506eV) - -0.1293142E+00 ( -3.519eV) - -0.1444924E+00 ( -3.932eV) - -0.1698476E+00 ( -4.622eV) - -0.2279160E+00 ( -6.202eV) - -0.2459347E+00 ( -6.692eV) - -0.2857869E+00 ( -7.777eV) - -0.3025455E+00 ( -8.233eV) - -0.3979547E+00 ( -10.829eV) - - Total PSPW energy : -0.2085018878E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00177 -0.00228 0.00081 ) - 2 Si ( 0.00177 0.00228 -0.00081 ) - 3 Si ( 0.00156 0.00498 0.00496 ) - 4 Si ( -0.00156 -0.00498 -0.00496 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00116 0.00080 0.00248 ) - 7 Mg ( 0.00116 -0.00080 -0.00248 ) - 8 O ( -0.01292 0.01052 -0.02094 ) - 9 O ( 0.01292 -0.01052 0.02094 ) - 10 O ( -0.00681 -0.00780 -0.00071 ) - 11 O ( 0.00681 0.00780 0.00071 ) - 12 O ( 0.00503 0.00429 0.00932 ) - 13 O ( -0.00503 -0.00429 -0.00932 ) - 14 O ( 0.00631 0.00472 0.00919 ) - 15 O ( -0.00631 -0.00472 -0.00919 ) - 16 O ( 0.00100 0.00595 -0.00474 ) - 17 O ( -0.00100 -0.00595 0.00474 ) - 18 O ( -0.00233 0.01008 -0.01399 ) - 19 O ( 0.00233 -0.01008 0.01399 ) - 20 H ( 0.00056 0.00382 0.00058 ) - 21 H ( -0.00056 -0.00382 -0.00058 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.556192E-01 - |F|/nion = 0.264853E-02 - max|Fatom|= 0.267576E-01 ( 1.376eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00414 0.00597 0.01055 ) - ( 0.00995 -0.00634 -0.00589 ) - ( 0.01693 -0.00598 0.00838 ) - =================================================== - |S| = 0.27032E-01 - pressure = 0.206E-02 au - = 0.606E+00 Mbar - = 0.606E+02 GPa - = 0.598E+06 atm - - - dE/da = 0.00429 - dE/db = -0.00634 - dE/dc = 0.00609 - dE/dalpha = 0.06651 - dE/dbeta = -0.11414 - dE/dgamma = -0.05535 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307384E+01 - main loop : 0.124606E+02 - epilogue : 0.351079E-01 - total : 0.155696E+02 - cputime/step: 0.235106E+00 ( 53 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.909815E-01 0.171663E-02 - dot products : 0.164169E+01 0.309752E-01 - geodesic : 0.130756E+01 0.246709E-01 - ffm_dgemm : 0.249184E+00 0.470158E-02 - fmf_dgemm : 0.100102E+01 0.188872E-01 - m_diagonalize : 0.251694E-01 0.474894E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187891E+00 0.354512E-02 - local pseudopotentials : 0.439978E-02 0.830147E-04 - non-local pseudopotentials : 0.218087E+01 0.411485E-01 - hartree potentials : 0.728822E-02 0.137514E-03 - ion-ion interaction : 0.183225E+01 0.345707E-01 - structure factors : 0.812922E-01 0.153381E-02 - phase factors : 0.598431E-04 0.112911E-05 - masking and packing : 0.278095E+00 0.524708E-02 - queue fft : 0.244177E+01 0.460710E-01 - queue fft (serial) : 0.133669E+01 0.252206E-01 - queue fft (message passing): 0.914081E+00 0.172468E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:46:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 192 -208.50188776 9.8D-03 0.17196 0.06247 0.00004 0.00014 10528.5 - ok ok - - Forcing step in negative mode 1 eval=-5.0D+03 grad= 1.6D-01 step=-9.0D-03 + Forcing step in negative mode 1 eval=-4.7D+01 grad= 1.9D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.3D+01 grad=-2.3D-01 step= 1.7D-02 Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * @@ -244469,7 +163286,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:26:39 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -244498,6 +163315,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978920306977 47.99999999999999 2.1079693022585388E-004 number of processors used: 1 processor grid : 1 x 1 @@ -244554,20 +163373,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.707 0.101 0.000 > - a2=< 0.000 10.985 0.000 > - a3=< -1.494 0.906 9.586 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.708 b= 10.985 c= 9.744 - alpha= 84.666 beta= 98.735 gamma= 89.137 - omega= 706.3 + lattice: a1=< 6.722 0.131 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.382 0.728 9.619 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.964 c= 9.745 + alpha= 85.714 beta= 98.070 gamma= 88.886 + omega= 708.9 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64130184 + madelung= 1.64221884 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -244582,86 +163401,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:26:42 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085027567E+03 -0.57539E-04 0.81001E-02 - 20 -0.2085028609E+03 -0.10440E-05 0.27133E-05 - 30 -0.2085028635E+03 -0.48831E-07 0.86681E-07 - 40 -0.2085028636E+03 -0.20582E-08 0.37439E-08 - 50 -0.2085028636E+03 -0.83838E-09 0.38045E-10 + 10 -0.2085034853E+03 -0.54046E-04 0.97345E-02 + 20 -0.2085035805E+03 -0.63517E-06 0.20973E-05 + 30 -0.2085035819E+03 -0.20990E-07 0.34730E-07 + 40 -0.2085035819E+03 -0.83034E-09 0.16873E-08 + 50 -0.2085035819E+03 -0.43045E-09 0.25205E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:26:57 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085028636E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2452155541E+02 ( 0.51087E+00/electron) - hartree energy : 0.4646880498E+02 ( 0.96810E+00/electron) - exc-corr energy : -0.5249676549E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2019377331E+03 ( -0.96161E+01/ion) + total energy : -0.2085035819E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2416915067E+02 ( 0.50352E+00/electron) + hartree energy : 0.4598736979E+02 ( 0.95807E+00/electron) + exc-corr energy : -0.5249824834E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020651871E+03 ( -0.96222E+01/ion) - kinetic (planewave) : 0.1474002340E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1446992388E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.3238165160E+01 ( -0.67462E-01/electron) - V_Coul (planewave) : 0.9293760995E+02 ( 0.19362E+01/electron) - V_xc. (planewave) : -0.6787888456E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8336396439E+00 + kinetic (planewave) : 0.1474042639E+03 ( 0.30709E+01/electron) + V_local (planewave) : -0.1440868794E+03 ( -0.30018E+01/electron) + V_nl (planewave) : -0.3244900853E+01 ( -0.67602E-01/electron) + V_Coul (planewave) : 0.9197473958E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6787807256E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8360349285E+00 orbital energies: - 0.7200499E+00 ( 19.594eV) - 0.6135657E+00 ( 16.696eV) - 0.5867103E+00 ( 15.965eV) - 0.5726964E+00 ( 15.584eV) - 0.5636181E+00 ( 15.337eV) - 0.5549051E+00 ( 15.100eV) - 0.5518734E+00 ( 15.017eV) - 0.5386966E+00 ( 14.659eV) - 0.5374245E+00 ( 14.624eV) - 0.5218399E+00 ( 14.200eV) - 0.5137234E+00 ( 13.979eV) - 0.4898147E+00 ( 13.329eV) - 0.4797972E+00 ( 13.056eV) - 0.4744436E+00 ( 12.910eV) - 0.4605167E+00 ( 12.531eV) - 0.4346731E+00 ( 11.828eV) - 0.4294965E+00 ( 11.687eV) - 0.4230182E+00 ( 11.511eV) - 0.4086550E+00 ( 11.120eV) - 0.3872367E+00 ( 10.537eV) - 0.3637606E+00 ( 9.899eV) - 0.3582380E+00 ( 9.748eV) - 0.3381022E+00 ( 9.200eV) - 0.3317383E+00 ( 9.027eV) - 0.3231462E+00 ( 8.793eV) - 0.3209011E+00 ( 8.732eV) - 0.3135984E+00 ( 8.534eV) - 0.3005300E+00 ( 8.178eV) - 0.2814422E+00 ( 7.658eV) - 0.2421273E+00 ( 6.589eV) - 0.2061443E+00 ( 5.610eV) - 0.2026161E+00 ( 5.514eV) - 0.1873121E+00 ( 5.097eV) - 0.1799459E+00 ( 4.897eV) - 0.1707563E+00 ( 4.647eV) - 0.1564317E+00 ( 4.257eV) - -0.4874726E-01 ( -1.326eV) - -0.8518708E-01 ( -2.318eV) - -0.1087384E+00 ( -2.959eV) - -0.1285311E+00 ( -3.498eV) - -0.1301366E+00 ( -3.541eV) - -0.1443111E+00 ( -3.927eV) - -0.1694114E+00 ( -4.610eV) - -0.2281761E+00 ( -6.209eV) - -0.2452035E+00 ( -6.672eV) - -0.2886008E+00 ( -7.853eV) - -0.3029761E+00 ( -8.244eV) - -0.3987489E+00 ( -10.851eV) + 0.7055973E+00 ( 19.200eV) + 0.6103274E+00 ( 16.608eV) + 0.5771701E+00 ( 15.706eV) + 0.5630094E+00 ( 15.320eV) + 0.5581710E+00 ( 15.189eV) + 0.5460015E+00 ( 14.858eV) + 0.5435029E+00 ( 14.790eV) + 0.5429504E+00 ( 14.775eV) + 0.5298053E+00 ( 14.417eV) + 0.5145313E+00 ( 14.001eV) + 0.5060401E+00 ( 13.770eV) + 0.4958395E+00 ( 13.493eV) + 0.4708045E+00 ( 12.811eV) + 0.4647274E+00 ( 12.646eV) + 0.4644460E+00 ( 12.638eV) + 0.4309301E+00 ( 11.726eV) + 0.4245349E+00 ( 11.552eV) + 0.4207132E+00 ( 11.448eV) + 0.4028392E+00 ( 10.962eV) + 0.3893423E+00 ( 10.595eV) + 0.3616761E+00 ( 9.842eV) + 0.3538250E+00 ( 9.628eV) + 0.3403278E+00 ( 9.261eV) + 0.3274702E+00 ( 8.911eV) + 0.3208867E+00 ( 8.732eV) + 0.3196720E+00 ( 8.699eV) + 0.3162295E+00 ( 8.605eV) + 0.2991936E+00 ( 8.142eV) + 0.2732569E+00 ( 7.436eV) + 0.2345134E+00 ( 6.381eV) + 0.2100502E+00 ( 5.716eV) + 0.2029397E+00 ( 5.522eV) + 0.1840347E+00 ( 5.008eV) + 0.1818863E+00 ( 4.949eV) + 0.1661713E+00 ( 4.522eV) + 0.1531855E+00 ( 4.168eV) + -0.5803607E-01 ( -1.579eV) + -0.9200247E-01 ( -2.504eV) + -0.1149564E+00 ( -3.128eV) + -0.1277264E+00 ( -3.476eV) + -0.1370528E+00 ( -3.729eV) + -0.1425002E+00 ( -3.878eV) + -0.1748306E+00 ( -4.757eV) + -0.2276538E+00 ( -6.195eV) + -0.2524218E+00 ( -6.869eV) + -0.2841683E+00 ( -7.733eV) + -0.3115492E+00 ( -8.478eV) + -0.3991294E+00 ( -10.861eV) - Total PSPW energy : -0.2085028636E+03 + Total PSPW energy : -0.2085035819E+03 === Spin Contamination === @@ -244697,43 +163516,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307528E+01 - main loop : 0.146868E+02 - epilogue : 0.388241E-01 - total : 0.178009E+02 - cputime/step: 0.148352E+00 ( 99 evalulations, 43 linesearches) + prologue : 0.306015E+01 + main loop : 0.150084E+02 + epilogue : 0.366650E-01 + total : 0.181052E+02 + cputime/step: 0.159664E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.121951E+00 0.123183E-02 - dot products : 0.273058E+01 0.275816E-01 - geodesic : 0.285114E+01 0.287994E-01 - ffm_dgemm : 0.521362E+00 0.526628E-02 - fmf_dgemm : 0.205140E+01 0.207212E-01 - m_diagonalize : 0.502341E-01 0.507415E-03 + FFTs : 0.116817E+00 0.124273E-02 + dot products : 0.288243E+01 0.306642E-01 + geodesic : 0.278910E+01 0.296713E-01 + ffm_dgemm : 0.485405E+00 0.516389E-02 + fmf_dgemm : 0.217154E+01 0.231015E-01 + m_diagonalize : 0.484602E-01 0.515535E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350815E+00 0.354358E-02 - local pseudopotentials : 0.545979E-03 0.551493E-05 - non-local pseudopotentials : 0.328580E+01 0.331899E-01 - hartree potentials : 0.136046E-01 0.137421E-03 - ion-ion interaction : 0.147781E+01 0.149274E-01 - structure factors : 0.109758E+00 0.110867E-02 - phase factors : 0.588894E-04 0.594842E-06 - masking and packing : 0.501411E+00 0.506476E-02 - queue fft : 0.461595E+01 0.466257E-01 - queue fft (serial) : 0.251070E+01 0.253607E-01 - queue fft (message passing): 0.175267E+01 0.177037E-01 + exchange correlation : 0.330880E+00 0.352000E-02 + local pseudopotentials : 0.560045E-03 0.595793E-05 + non-local pseudopotentials : 0.381907E+01 0.406284E-01 + hartree potentials : 0.148377E-01 0.157848E-03 + ion-ion interaction : 0.148015E+01 0.157462E-01 + structure factors : 0.116991E+00 0.124459E-02 + phase factors : 0.741482E-04 0.788810E-06 + masking and packing : 0.410549E+00 0.436754E-02 + queue fft : 0.435780E+01 0.463596E-01 + queue fft (serial) : 0.236082E+01 0.251151E-01 + queue fft (message passing): 0.162271E+01 0.172628E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:46:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:26:57 2011 <<< Line search: - step= 0.50 grad=-2.9D-03 hess= 2.0D-03 energy= -208.502864 mode=downhill - new step= 0.74 predicted energy= -208.502982 + step= 0.50 grad=-6.3D-03 hess= 8.3D-02 energy= -208.503582 mode=bracket + new step= 0.04 predicted energy= -208.521261 **************************************************** * * * NWPW PSPW Calculation * @@ -244749,7 +163568,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:26:57 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -244834,20 +163653,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.707 0.101 0.000 > - a2=< 0.000 10.987 0.000 > - a3=< -1.496 0.906 9.585 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.708 b= 10.987 c= 9.744 - alpha= 84.663 beta= 98.750 gamma= 89.140 - omega= 706.3 + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.690 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.941 beta= 97.983 gamma= 88.924 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64123212 + madelung= 1.64175816 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -244862,85 +163681,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:27:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085029519E+03 -0.13814E-04 0.19485E-02 - 20 -0.2085029769E+03 -0.25035E-06 0.65738E-06 - 30 -0.2085029776E+03 -0.11729E-07 0.20714E-07 - 40 -0.2085029776E+03 -0.92405E-09 0.84652E-09 + 10 -0.2085212834E+03 -0.51797E-04 0.83275E-02 + 20 -0.2085213750E+03 -0.59765E-06 0.20211E-05 + 30 -0.2085213763E+03 -0.19454E-07 0.32343E-07 + 40 -0.2085213763E+03 -0.75346E-09 0.14796E-08 + 50 -0.2085213763E+03 -0.50721E-09 0.21531E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:27:16 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085029776E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2451696955E+02 ( 0.51077E+00/electron) - hartree energy : 0.4655123906E+02 ( 0.96982E+00/electron) - exc-corr energy : -0.5249798454E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2018516506E+03 ( -0.96120E+01/ion) + total energy : -0.2085213763E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413383775E+02 ( 0.50279E+00/electron) + hartree energy : 0.4604642441E+02 ( 0.95930E+00/electron) + exc-corr energy : -0.5250460922E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019908968E+03 ( -0.96186E+01/ion) - kinetic (planewave) : 0.1474079173E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1448705363E+03 ( -0.30181E+01/electron) - V_nl (planewave) : -0.3241962513E+01 ( -0.67541E-01/electron) - V_Coul (planewave) : 0.9310247813E+02 ( 0.19396E+01/electron) - V_xc. (planewave) : -0.6788092711E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336794251E+00 + kinetic (planewave) : 0.1474716600E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442632838E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3280670966E+01 ( -0.68347E-01/electron) + V_Coul (planewave) : 0.9209284882E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788671633E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363493179E+00 orbital energies: - 0.7211011E+00 ( 19.622eV) - 0.6134822E+00 ( 16.694eV) - 0.5872793E+00 ( 15.981eV) - 0.5732067E+00 ( 15.598eV) - 0.5639995E+00 ( 15.347eV) - 0.5548259E+00 ( 15.098eV) - 0.5517331E+00 ( 15.014eV) - 0.5380808E+00 ( 14.642eV) - 0.5375525E+00 ( 14.628eV) - 0.5223440E+00 ( 14.214eV) - 0.5140047E+00 ( 13.987eV) - 0.4900091E+00 ( 13.334eV) - 0.4793160E+00 ( 13.043eV) - 0.4747687E+00 ( 12.919eV) - 0.4604627E+00 ( 12.530eV) - 0.4351037E+00 ( 11.840eV) - 0.4294084E+00 ( 11.685eV) - 0.4227879E+00 ( 11.505eV) - 0.4088543E+00 ( 11.126eV) - 0.3862920E+00 ( 10.512eV) - 0.3638124E+00 ( 9.900eV) - 0.3584440E+00 ( 9.754eV) - 0.3383502E+00 ( 9.207eV) - 0.3317145E+00 ( 9.026eV) - 0.3229727E+00 ( 8.789eV) - 0.3207824E+00 ( 8.729eV) - 0.3129535E+00 ( 8.516eV) - 0.3000544E+00 ( 8.165eV) - 0.2819178E+00 ( 7.671eV) - 0.2419519E+00 ( 6.584eV) - 0.2059784E+00 ( 5.605eV) - 0.2020368E+00 ( 5.498eV) - 0.1873983E+00 ( 5.099eV) - 0.1791161E+00 ( 4.874eV) - 0.1704424E+00 ( 4.638eV) - 0.1560978E+00 ( 4.248eV) - -0.4859498E-01 ( -1.322eV) - -0.8549980E-01 ( -2.327eV) - -0.1081783E+00 ( -2.944eV) - -0.1283458E+00 ( -3.492eV) - -0.1305822E+00 ( -3.553eV) - -0.1442224E+00 ( -3.925eV) - -0.1692112E+00 ( -4.605eV) - -0.2282930E+00 ( -6.212eV) - -0.2448456E+00 ( -6.663eV) - -0.2900257E+00 ( -7.892eV) - -0.3031894E+00 ( -8.250eV) - -0.3991633E+00 ( -10.862eV) + 0.7048312E+00 ( 19.180eV) + 0.6115128E+00 ( 16.640eV) + 0.5778959E+00 ( 15.725eV) + 0.5628752E+00 ( 15.317eV) + 0.5564621E+00 ( 15.142eV) + 0.5468315E+00 ( 14.880eV) + 0.5416887E+00 ( 14.740eV) + 0.5412182E+00 ( 14.727eV) + 0.5283774E+00 ( 14.378eV) + 0.5146593E+00 ( 14.005eV) + 0.5051068E+00 ( 13.745eV) + 0.4962911E+00 ( 13.505eV) + 0.4708238E+00 ( 12.812eV) + 0.4645193E+00 ( 12.640eV) + 0.4634421E+00 ( 12.611eV) + 0.4302038E+00 ( 11.707eV) + 0.4253950E+00 ( 11.576eV) + 0.4181776E+00 ( 11.379eV) + 0.4019839E+00 ( 10.939eV) + 0.3880908E+00 ( 10.561eV) + 0.3604949E+00 ( 9.810eV) + 0.3533827E+00 ( 9.616eV) + 0.3409897E+00 ( 9.279eV) + 0.3262839E+00 ( 8.879eV) + 0.3205085E+00 ( 8.722eV) + 0.3198638E+00 ( 8.704eV) + 0.3157582E+00 ( 8.592eV) + 0.2989427E+00 ( 8.135eV) + 0.2729305E+00 ( 7.427eV) + 0.2338207E+00 ( 6.363eV) + 0.2117486E+00 ( 5.762eV) + 0.2032162E+00 ( 5.530eV) + 0.1850208E+00 ( 5.035eV) + 0.1821342E+00 ( 4.956eV) + 0.1656488E+00 ( 4.508eV) + 0.1524418E+00 ( 4.148eV) + -0.5878438E-01 ( -1.600eV) + -0.9389552E-01 ( -2.555eV) + -0.1142453E+00 ( -3.109eV) + -0.1277556E+00 ( -3.476eV) + -0.1369603E+00 ( -3.727eV) + -0.1422715E+00 ( -3.871eV) + -0.1752306E+00 ( -4.768eV) + -0.2282533E+00 ( -6.211eV) + -0.2521783E+00 ( -6.862eV) + -0.2841008E+00 ( -7.731eV) + -0.3137807E+00 ( -8.538eV) + -0.3991974E+00 ( -10.863eV) - Total PSPW energy : -0.2085029776E+03 + Total PSPW energy : -0.2085213763E+03 === Spin Contamination === @@ -244976,43 +163796,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308423E+01 - main loop : 0.128574E+02 - epilogue : 0.390320E-01 - total : 0.159807E+02 - cputime/step: 0.147786E+00 ( 87 evalulations, 38 linesearches) + prologue : 0.304656E+01 + main loop : 0.151016E+02 + epilogue : 0.381670E-01 + total : 0.181864E+02 + cputime/step: 0.158965E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.104018E+00 0.119561E-02 - dot products : 0.248479E+01 0.285608E-01 - geodesic : 0.247148E+01 0.284078E-01 - ffm_dgemm : 0.450686E+00 0.518029E-02 - fmf_dgemm : 0.177594E+01 0.204131E-01 - m_diagonalize : 0.438929E-01 0.504516E-03 + FFTs : 0.118472E+00 0.124707E-02 + dot products : 0.292178E+01 0.307555E-01 + geodesic : 0.270467E+01 0.284702E-01 + ffm_dgemm : 0.489026E+00 0.514764E-02 + fmf_dgemm : 0.211475E+01 0.222605E-01 + m_diagonalize : 0.487998E-01 0.513682E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307641E+00 0.353610E-02 - local pseudopotentials : 0.599861E-03 0.689496E-05 - non-local pseudopotentials : 0.304005E+01 0.349431E-01 - hartree potentials : 0.124903E-01 0.143566E-03 - ion-ion interaction : 0.118301E+01 0.135978E-01 - structure factors : 0.949571E-01 0.109146E-02 - phase factors : 0.600815E-04 0.690592E-06 - masking and packing : 0.417004E+00 0.479315E-02 - queue fft : 0.397761E+01 0.457196E-01 - queue fft (serial) : 0.218986E+01 0.251708E-01 - queue fft (message passing): 0.147386E+01 0.169409E-01 + exchange correlation : 0.334939E+00 0.352567E-02 + local pseudopotentials : 0.555992E-03 0.585255E-05 + non-local pseudopotentials : 0.386822E+01 0.407181E-01 + hartree potentials : 0.148256E-01 0.156059E-03 + ion-ion interaction : 0.147947E+01 0.155733E-01 + structure factors : 0.118220E+00 0.124442E-02 + phase factors : 0.648499E-04 0.682630E-06 + masking and packing : 0.421253E+00 0.443425E-02 + queue fft : 0.442631E+01 0.465928E-01 + queue fft (serial) : 0.238202E+01 0.250739E-01 + queue fft (message passing): 0.166524E+01 0.175289E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:46:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:27:16 2011 <<< -------- - Step 193 + Step 113 -------- @@ -245023,45 +163843,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.91395047 5.52129864 3.01842457 - 2 Si 14.0000 4.29698443 6.47241087 6.56706510 - 3 Si 14.0000 1.89251599 9.91493241 3.51661097 - 4 Si 14.0000 3.31841891 2.07877710 6.06887871 + 1 Si 14.0000 0.98287087 5.48328647 3.02658039 + 2 Si 14.0000 4.37014991 6.29814872 6.59713623 + 3 Si 14.0000 1.97051472 10.00598039 3.34415666 + 4 Si 14.0000 3.38250606 1.77545479 6.27955997 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17394098 9.35838190 8.77808977 - 7 Mg 12.0000 4.03699392 2.63532761 0.80739991 - 8 O 8.0000 0.10433832 8.35014602 1.63399953 - 9 O 8.0000 5.10659658 3.64356349 7.95149015 - 10 O 8.0000 3.50552363 7.26286700 3.32196577 - 11 O 8.0000 1.70541127 4.73084251 6.26352391 - 12 O 8.0000 0.43165726 6.02628458 9.51062619 - 13 O 8.0000 4.77927764 5.96742493 0.07486348 - 14 O 8.0000 1.24383098 2.27262555 2.41883139 - 15 O 8.0000 3.96710392 9.72108396 7.16665828 - 16 O 8.0000 4.50156246 11.36554845 3.47002663 - 17 O 8.0000 0.70937244 0.62816106 6.11546304 - 18 O 8.0000 0.10219093 7.86437582 5.53834196 - 19 O 8.0000 5.10874397 4.12933369 4.04714771 - 20 H 1.0000 5.43894315 9.40275989 4.83048435 - 21 H 1.0000 -0.22800825 2.59094962 4.75500532 + 6 Mg 12.0000 1.25811701 9.13436275 8.75703634 + 7 Mg 12.0000 4.09490377 2.64707244 0.86668029 + 8 O 8.0000 0.10131466 8.30394033 1.66560803 + 9 O 8.0000 5.25170611 3.47749485 7.95810859 + 10 O 8.0000 3.44907236 7.26090352 3.49169233 + 11 O 8.0000 1.90394842 4.52053166 6.13202429 + 12 O 8.0000 0.60116672 5.80763500 9.55173775 + 13 O 8.0000 4.75185406 5.97380018 0.07197887 + 14 O 8.0000 1.27184919 2.10630015 2.33887029 + 15 O 8.0000 4.08117159 9.67513503 7.28484634 + 16 O 8.0000 4.60553709 11.31244104 3.58730003 + 17 O 8.0000 0.74748369 0.46899414 6.03641659 + 18 O 8.0000 0.14048360 7.68931855 5.65576309 + 19 O 8.0000 5.21253718 4.09211664 3.96795354 + 20 H 1.0000 5.61454486 9.20580439 4.87201479 + 21 H 1.0000 -0.26152408 2.57563079 4.75170183 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.707 0.101 0.000 > - a2=< 0.000 10.987 0.000 > - a3=< -1.496 0.906 9.585 > - a= 6.708 b= 10.987 c= 9.744 - alpha= 84.663 beta= 98.750 gamma= 89.140 - omega= 706.3 + a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.690 9.624 > + a= 6.721 b= 10.965 c= 9.745 + alpha= 85.941 beta= 97.983 gamma= 88.924 + omega= 709.1 reciprocal lattice vectors in a.u. - b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -245100,7 +163920,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:27:16 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -245160,20 +163980,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.707 0.101 0.000 > - a2=< 0.000 10.987 0.000 > - a3=< -1.496 0.906 9.585 > - reciprocal: b1=< 0.937 0.000 0.146 > - b2=< -0.009 0.572 -0.055 > - b3=< 0.000 0.000 0.655 > - lattice: a= 6.708 b= 10.987 c= 9.744 - alpha= 84.663 beta= 98.750 gamma= 89.140 - omega= 706.3 + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.690 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.941 beta= 97.983 gamma= 88.924 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) ewald summation: cut radius= 2.14 and 8 - madelung= 1.64123212 + madelung= 1.64175816 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -245188,82 +164008,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:50 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:27:16 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085029776E+03 -0.39537E-09 0.39322E-12 + 10 -0.2085213763E+03 -0.21001E-09 0.21719E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:27:17 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085029776E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2451696997E+02 ( 0.51077E+00/electron) - hartree energy : 0.4655123950E+02 ( 0.96982E+00/electron) - exc-corr energy : -0.5249798465E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2018516506E+03 ( -0.96120E+01/ion) + total energy : -0.2085213763E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413383785E+02 ( 0.50279E+00/electron) + hartree energy : 0.4604642452E+02 ( 0.95930E+00/electron) + exc-corr energy : -0.5250460926E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2019908968E+03 ( -0.96186E+01/ion) - kinetic (planewave) : 0.1474079179E+03 ( 0.30710E+01/electron) - V_local (planewave) : -0.1448705378E+03 ( -0.30181E+01/electron) - V_nl (planewave) : -0.3241961876E+01 ( -0.67541E-01/electron) - V_Coul (planewave) : 0.9310247901E+02 ( 0.19396E+01/electron) - V_xc. (planewave) : -0.6788092723E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336794229E+00 + kinetic (planewave) : 0.1474716602E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442632836E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3280671402E+01 ( -0.68347E-01/electron) + V_Coul (planewave) : 0.9209284905E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788671638E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363493174E+00 orbital energies: - 0.7211011E+00 ( 19.622eV) - 0.6134822E+00 ( 16.694eV) - 0.5872793E+00 ( 15.981eV) - 0.5732067E+00 ( 15.598eV) - 0.5639995E+00 ( 15.347eV) - 0.5548259E+00 ( 15.098eV) - 0.5517331E+00 ( 15.014eV) - 0.5380808E+00 ( 14.642eV) - 0.5375525E+00 ( 14.628eV) - 0.5223440E+00 ( 14.214eV) - 0.5140047E+00 ( 13.987eV) - 0.4900091E+00 ( 13.334eV) - 0.4793160E+00 ( 13.043eV) - 0.4747687E+00 ( 12.919eV) - 0.4604627E+00 ( 12.530eV) - 0.4351037E+00 ( 11.840eV) - 0.4294085E+00 ( 11.685eV) - 0.4227879E+00 ( 11.505eV) - 0.4088543E+00 ( 11.126eV) - 0.3862920E+00 ( 10.512eV) - 0.3638124E+00 ( 9.900eV) - 0.3584440E+00 ( 9.754eV) - 0.3383502E+00 ( 9.207eV) - 0.3317145E+00 ( 9.026eV) - 0.3229727E+00 ( 8.789eV) - 0.3207824E+00 ( 8.729eV) - 0.3129535E+00 ( 8.516eV) - 0.3000544E+00 ( 8.165eV) - 0.2819178E+00 ( 7.671eV) - 0.2419519E+00 ( 6.584eV) - 0.2059784E+00 ( 5.605eV) - 0.2020368E+00 ( 5.498eV) - 0.1873983E+00 ( 5.099eV) - 0.1791161E+00 ( 4.874eV) - 0.1704424E+00 ( 4.638eV) - 0.1560978E+00 ( 4.248eV) - -0.4859496E-01 ( -1.322eV) - -0.8549979E-01 ( -2.327eV) - -0.1081783E+00 ( -2.944eV) - -0.1283458E+00 ( -3.492eV) - -0.1305822E+00 ( -3.553eV) - -0.1442224E+00 ( -3.925eV) - -0.1692112E+00 ( -4.605eV) - -0.2282930E+00 ( -6.212eV) - -0.2448456E+00 ( -6.663eV) - -0.2900257E+00 ( -7.892eV) - -0.3031894E+00 ( -8.250eV) - -0.3991633E+00 ( -10.862eV) + 0.7048312E+00 ( 19.180eV) + 0.6115128E+00 ( 16.640eV) + 0.5778959E+00 ( 15.725eV) + 0.5628753E+00 ( 15.317eV) + 0.5564621E+00 ( 15.142eV) + 0.5468315E+00 ( 14.880eV) + 0.5416887E+00 ( 14.740eV) + 0.5412182E+00 ( 14.727eV) + 0.5283774E+00 ( 14.378eV) + 0.5146593E+00 ( 14.005eV) + 0.5051068E+00 ( 13.745eV) + 0.4962911E+00 ( 13.505eV) + 0.4708238E+00 ( 12.812eV) + 0.4645193E+00 ( 12.640eV) + 0.4634421E+00 ( 12.611eV) + 0.4302038E+00 ( 11.707eV) + 0.4253950E+00 ( 11.576eV) + 0.4181776E+00 ( 11.379eV) + 0.4019839E+00 ( 10.939eV) + 0.3880908E+00 ( 10.561eV) + 0.3604948E+00 ( 9.810eV) + 0.3533826E+00 ( 9.616eV) + 0.3409897E+00 ( 9.279eV) + 0.3262839E+00 ( 8.879eV) + 0.3205085E+00 ( 8.722eV) + 0.3198638E+00 ( 8.704eV) + 0.3157582E+00 ( 8.592eV) + 0.2989427E+00 ( 8.135eV) + 0.2729305E+00 ( 7.427eV) + 0.2338208E+00 ( 6.363eV) + 0.2117486E+00 ( 5.762eV) + 0.2032162E+00 ( 5.530eV) + 0.1850209E+00 ( 5.035eV) + 0.1821342E+00 ( 4.956eV) + 0.1656488E+00 ( 4.508eV) + 0.1524417E+00 ( 4.148eV) + -0.5878441E-01 ( -1.600eV) + -0.9389550E-01 ( -2.555eV) + -0.1142453E+00 ( -3.109eV) + -0.1277556E+00 ( -3.476eV) + -0.1369603E+00 ( -3.727eV) + -0.1422715E+00 ( -3.871eV) + -0.1752306E+00 ( -4.768eV) + -0.2282533E+00 ( -6.211eV) + -0.2521783E+00 ( -6.862eV) + -0.2841008E+00 ( -7.731eV) + -0.3137807E+00 ( -8.538eV) + -0.3991974E+00 ( -10.863eV) - Total PSPW energy : -0.2085029776E+03 + Total PSPW energy : -0.2085213763E+03 === Spin Contamination === @@ -245299,32 +164119,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00281 -0.00050 -0.00028 ) - 2 Si ( 0.00281 0.00050 0.00028 ) - 3 Si ( 0.00236 0.00621 0.00131 ) - 4 Si ( -0.00236 -0.00621 -0.00131 ) + 1 Si ( -0.00351 0.00092 0.00716 ) + 2 Si ( 0.00351 -0.00092 -0.00716 ) + 3 Si ( 0.00274 -0.00461 -0.00110 ) + 4 Si ( -0.00274 0.00461 0.00110 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00040 0.00019 0.00258 ) - 7 Mg ( -0.00040 -0.00019 -0.00258 ) - 8 O ( -0.01131 0.01030 -0.02847 ) - 9 O ( 0.01131 -0.01030 0.02847 ) - 10 O ( -0.00452 -0.01974 0.00158 ) - 11 O ( 0.00452 0.01974 -0.00158 ) - 12 O ( 0.00336 0.00884 0.00432 ) - 13 O ( -0.00336 -0.00884 -0.00432 ) - 14 O ( 0.00577 0.01059 -0.00050 ) - 15 O ( -0.00577 -0.01059 0.00050 ) - 16 O ( 0.00080 0.00010 -0.00610 ) - 17 O ( -0.00080 -0.00010 0.00610 ) - 18 O ( 0.00122 -0.01474 0.00005 ) - 19 O ( -0.00122 0.01474 -0.00005 ) - 20 H ( 0.00122 0.00523 -0.00026 ) - 21 H ( -0.00122 -0.00523 0.00026 ) + 6 Mg ( -0.00369 -0.00229 -0.00166 ) + 7 Mg ( 0.00369 0.00229 0.00166 ) + 8 O ( -0.00178 0.00645 -0.00893 ) + 9 O ( 0.00178 -0.00645 0.00893 ) + 10 O ( 0.00524 0.00168 -0.00879 ) + 11 O ( -0.00524 -0.00168 0.00879 ) + 12 O ( -0.00206 -0.00447 -0.00277 ) + 13 O ( 0.00206 0.00447 0.00277 ) + 14 O ( -0.00272 0.00010 -0.00050 ) + 15 O ( 0.00272 -0.00010 0.00050 ) + 16 O ( -0.00177 -0.00974 0.00107 ) + 17 O ( 0.00177 0.00974 -0.00107 ) + 18 O ( -0.00579 -0.00121 -0.01087 ) + 19 O ( 0.00579 0.00121 0.01087 ) + 20 H ( -0.00181 0.00190 0.00092 ) + 21 H ( 0.00181 -0.00190 -0.00092 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.641526E-01 - |F|/nion = 0.305489E-02 - max|Fatom|= 0.323235E-01 ( 1.662eV/Angstrom) + |F| = 0.359969E-01 + |F|/nion = 0.171414E-02 + max|Fatom|= 0.123764E-01 ( 0.636eV/Angstrom) pseudopotential is not correctly formatted: @@ -245351,23 +164171,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.01021 0.00947 0.01564 ) - ( 0.01591 -0.00868 -0.00842 ) - ( 0.02440 -0.00832 0.00916 ) + S = ( -0.00536 -0.00627 0.00892 ) + ( -0.01306 0.00416 -0.01789 ) + ( 0.01299 -0.01592 0.00108 ) =================================================== - |S| = 0.39833E-01 - pressure = 0.356E-02 au - = 0.105E+01 Mbar - = 0.105E+03 GPa - = 0.104E+07 atm + |S| = 0.32851E-01 + pressure = -.409E-04 au + = -.120E-01 Mbar + = -.120E+01 GPa + = -.119E+05 atm - dE/da = 0.01045 - dE/db = -0.00868 - dE/dc = 0.00583 - dE/dalpha = 0.09254 - dE/dbeta = -0.16445 - dE/dgamma = -0.08981 + dE/da = -0.00560 + dE/db = 0.00416 + dE/dc = -0.00145 + dE/dalpha = 0.17634 + dE/dbeta = -0.08754 + dE/dgamma = 0.09359 output psi filename:/scratch/talc2/talc2.movecs @@ -245376,3122 +164196,5205 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221855E+00 - main loop : 0.553893E+01 - epilogue : 0.370059E-01 - total : 0.579779E+01 - cputime/step: 0.138473E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224544E+00 + main loop : 0.563408E+01 + epilogue : 0.397310E-01 + total : 0.589835E+01 + cputime/step: 0.140852E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.340416E-01 0.851041E-02 - dot products : 0.319010E+00 0.797524E-01 - geodesic : 0.417113E-01 0.104278E-01 - ffm_dgemm : 0.137107E-01 0.342768E-02 - fmf_dgemm : 0.385764E-01 0.964409E-02 - m_diagonalize : 0.247908E-02 0.619769E-03 + FFTs : 0.343335E-01 0.858337E-02 + dot products : 0.398685E+00 0.996713E-01 + geodesic : 0.472839E-01 0.118210E-01 + ffm_dgemm : 0.133731E-01 0.334328E-02 + fmf_dgemm : 0.426946E-01 0.106736E-01 + m_diagonalize : 0.242209E-02 0.605524E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141418E-01 0.353545E-02 - local pseudopotentials : 0.496507E-02 0.124127E-02 - non-local pseudopotentials : 0.525823E+00 0.131456E+00 - hartree potentials : 0.561953E-03 0.140488E-03 - ion-ion interaction : 0.124040E+01 0.310100E+00 - structure factors : 0.318210E-01 0.795525E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.448666E-01 0.112166E-01 - queue fft : 0.180739E+00 0.451848E-01 - queue fft (serial) : 0.100298E+00 0.250744E-01 - queue fft (message passing): 0.657742E-01 0.164436E-01 + exchange correlation : 0.141120E-01 0.352800E-02 + local pseudopotentials : 0.453019E-02 0.113255E-02 + non-local pseudopotentials : 0.621937E+00 0.155484E+00 + hartree potentials : 0.701189E-03 0.175297E-03 + ion-ion interaction : 0.124396E+01 0.310989E+00 + structure factors : 0.314419E-01 0.786048E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.459776E-01 0.114944E-01 + queue fft : 0.191271E+00 0.478176E-01 + queue fft (serial) : 0.100972E+00 0.252429E-01 + queue fft (message passing): 0.735080E-01 0.183770E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:46:55 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:27:22 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 193 -208.50297758 -1.1D-03 0.24669 0.07912 0.00174 0.00539 10568.1 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995320777598 47.99999999999999 4.6792224019043260E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.997 0.000 > - a3=< -1.520 0.912 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.997 c= 9.744 - alpha= 84.632 beta= 98.892 gamma= 89.167 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64047859 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085059176E+03 -0.17259E-03 0.22070E-01 - 20 -0.2085062583E+03 -0.41342E-05 0.10612E-04 - 30 -0.2085062689E+03 -0.17280E-06 0.39413E-06 - 40 -0.2085062693E+03 -0.47365E-08 0.12538E-07 - 50 -0.2085062694E+03 -0.85436E-09 0.14197E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:47:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062694E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2452000402E+02 ( 0.51083E+00/electron) - hartree energy : 0.4671631958E+02 ( 0.97326E+00/electron) - exc-corr energy : -0.5249959756E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016941203E+03 ( -0.96045E+01/ion) - - kinetic (planewave) : 0.1474189480E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1452155571E+03 ( -0.30253E+01/electron) - V_nl (planewave) : -0.3232261963E+01 ( -0.67339E-01/electron) - V_Coul (planewave) : 0.9343263915E+02 ( 0.19465E+01/electron) - V_xc. (planewave) : -0.6788376404E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336712861E+00 - - orbital energies: - 0.7273174E+00 ( 19.791eV) - 0.6140951E+00 ( 16.711eV) - 0.5871972E+00 ( 15.979eV) - 0.5754737E+00 ( 15.660eV) - 0.5654127E+00 ( 15.386eV) - 0.5549062E+00 ( 15.100eV) - 0.5521442E+00 ( 15.025eV) - 0.5384988E+00 ( 14.653eV) - 0.5355056E+00 ( 14.572eV) - 0.5220038E+00 ( 14.205eV) - 0.5139973E+00 ( 13.987eV) - 0.4896097E+00 ( 13.323eV) - 0.4800999E+00 ( 13.064eV) - 0.4749046E+00 ( 12.923eV) - 0.4586358E+00 ( 12.480eV) - 0.4341561E+00 ( 11.814eV) - 0.4283918E+00 ( 11.657eV) - 0.4217227E+00 ( 11.476eV) - 0.4097725E+00 ( 11.151eV) - 0.3836237E+00 ( 10.439eV) - 0.3648538E+00 ( 9.928eV) - 0.3596046E+00 ( 9.785eV) - 0.3400658E+00 ( 9.254eV) - 0.3316308E+00 ( 9.024eV) - 0.3226806E+00 ( 8.781eV) - 0.3212169E+00 ( 8.741eV) - 0.3105998E+00 ( 8.452eV) - 0.3001256E+00 ( 8.167eV) - 0.2844952E+00 ( 7.742eV) - 0.2421180E+00 ( 6.588eV) - 0.2053292E+00 ( 5.587eV) - 0.1996010E+00 ( 5.431eV) - 0.1882160E+00 ( 5.122eV) - 0.1782288E+00 ( 4.850eV) - 0.1698166E+00 ( 4.621eV) - 0.1549802E+00 ( 4.217eV) - -0.4718178E-01 ( -1.284eV) - -0.8536222E-01 ( -2.323eV) - -0.1079050E+00 ( -2.936eV) - -0.1282057E+00 ( -3.489eV) - -0.1310956E+00 ( -3.567eV) - -0.1443924E+00 ( -3.929eV) - -0.1692116E+00 ( -4.605eV) - -0.2288690E+00 ( -6.228eV) - -0.2439116E+00 ( -6.637eV) - -0.2923252E+00 ( -7.955eV) - -0.3023853E+00 ( -8.228eV) - -0.4001839E+00 ( -10.890eV) - - Total PSPW energy : -0.2085062694E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308447E+01 - main loop : 0.151777E+02 - epilogue : 0.384669E-01 - total : 0.183006E+02 - cputime/step: 0.147356E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.123729E+00 0.120125E-02 - dot products : 0.287668E+01 0.279290E-01 - geodesic : 0.283300E+01 0.275048E-01 - ffm_dgemm : 0.534025E+00 0.518471E-02 - fmf_dgemm : 0.210426E+01 0.204297E-01 - m_diagonalize : 0.524297E-01 0.509026E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.363987E+00 0.353385E-02 - local pseudopotentials : 0.548124E-03 0.532160E-05 - non-local pseudopotentials : 0.357454E+01 0.347042E-01 - hartree potentials : 0.144966E-01 0.140743E-03 - ion-ion interaction : 0.147659E+01 0.143359E-01 - structure factors : 0.115293E+00 0.111935E-02 - phase factors : 0.579357E-04 0.562483E-06 - masking and packing : 0.500062E+00 0.485498E-02 - queue fft : 0.472099E+01 0.458349E-01 - queue fft (serial) : 0.259559E+01 0.251999E-01 - queue fft (message passing): 0.175531E+01 0.170418E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:47:14 2011 <<< - Line search: - step= 0.90 grad=-2.7D-03 hess=-1.0D-03 energy= -208.506269 mode=negative - new step= 1.80 predicted energy= -208.511247 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:47:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99981799208874 48.00000000000001 1.8200791126332660E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.696 0.094 0.000 > - a2=< 0.000 11.008 0.000 > - a3=< -1.543 0.917 9.577 > - reciprocal: b1=< 0.938 0.000 0.151 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.697 b= 11.008 c= 9.744 - alpha= 84.602 beta= 99.034 gamma= 89.195 - omega= 705.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63972224 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:47:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084877830E+03 -0.18334E-03 0.22166E-01 - 20 -0.2084881498E+03 -0.44892E-05 0.12510E-04 - 30 -0.2084881615E+03 -0.19162E-06 0.43401E-06 - 40 -0.2084881620E+03 -0.50985E-08 0.13039E-07 - 50 -0.2084881620E+03 -0.88809E-09 0.14977E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:47:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084881620E+03 ( -0.99280E+01/ion) - total orbital energy: 0.2452139892E+02 ( 0.51086E+00/electron) - hartree energy : 0.4687786013E+02 ( 0.97662E+00/electron) - exc-corr energy : -0.5250003343E+02 ( -0.10938E+01/electron) - ion-ion energy : -0.2015166152E+03 ( -0.95960E+01/ion) - - kinetic (planewave) : 0.1473979346E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1455482473E+03 ( -0.30323E+01/electron) - V_nl (planewave) : -0.3199060772E+01 ( -0.66647E-01/electron) - V_Coul (planewave) : 0.9375572025E+02 ( 0.19532E+01/electron) - V_xc. (planewave) : -0.6788494785E+02 ( -0.14143E+01/electron) - Virial Coefficient : -0.8336381104E+00 - - orbital energies: - 0.7332657E+00 ( 19.953eV) - 0.6147376E+00 ( 16.728eV) - 0.5874445E+00 ( 15.985eV) - 0.5775957E+00 ( 15.717eV) - 0.5676942E+00 ( 15.448eV) - 0.5554716E+00 ( 15.115eV) - 0.5522380E+00 ( 15.027eV) - 0.5395203E+00 ( 14.681eV) - 0.5334542E+00 ( 14.516eV) - 0.5215112E+00 ( 14.191eV) - 0.5136497E+00 ( 13.977eV) - 0.4894713E+00 ( 13.319eV) - 0.4811163E+00 ( 13.092eV) - 0.4747977E+00 ( 12.920eV) - 0.4571111E+00 ( 12.439eV) - 0.4334822E+00 ( 11.796eV) - 0.4268914E+00 ( 11.616eV) - 0.4211513E+00 ( 11.460eV) - 0.4108338E+00 ( 11.179eV) - 0.3810160E+00 ( 10.368eV) - 0.3656929E+00 ( 9.951eV) - 0.3607855E+00 ( 9.818eV) - 0.3418707E+00 ( 9.303eV) - 0.3317319E+00 ( 9.027eV) - 0.3220373E+00 ( 8.763eV) - 0.3214693E+00 ( 8.748eV) - 0.3082257E+00 ( 8.387eV) - 0.3000448E+00 ( 8.165eV) - 0.2875904E+00 ( 7.826eV) - 0.2425468E+00 ( 6.600eV) - 0.2046516E+00 ( 5.569eV) - 0.1971721E+00 ( 5.365eV) - 0.1890016E+00 ( 5.143eV) - 0.1771707E+00 ( 4.821eV) - 0.1691564E+00 ( 4.603eV) - 0.1533905E+00 ( 4.174eV) - -0.4649120E-01 ( -1.265eV) - -0.8593222E-01 ( -2.338eV) - -0.1076009E+00 ( -2.928eV) - -0.1280051E+00 ( -3.483eV) - -0.1317914E+00 ( -3.586eV) - -0.1445688E+00 ( -3.934eV) - -0.1693487E+00 ( -4.608eV) - -0.2294820E+00 ( -6.245eV) - -0.2428300E+00 ( -6.608eV) - -0.2950146E+00 ( -8.028eV) - -0.3018143E+00 ( -8.213eV) - -0.4014134E+00 ( -10.923eV) - - Total PSPW energy : -0.2084881620E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309254E+01 - main loop : 0.152508E+02 - epilogue : 0.387859E-01 - total : 0.183821E+02 - cputime/step: 0.149518E+00 ( 102 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.123299E+00 0.120881E-02 - dot products : 0.286036E+01 0.280427E-01 - geodesic : 0.289025E+01 0.283357E-01 - ffm_dgemm : 0.542127E+00 0.531497E-02 - fmf_dgemm : 0.216857E+01 0.212604E-01 - m_diagonalize : 0.527883E-01 0.517532E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.360717E+00 0.353644E-02 - local pseudopotentials : 0.546932E-03 0.536208E-05 - non-local pseudopotentials : 0.356715E+01 0.349721E-01 - hartree potentials : 0.142846E-01 0.140045E-03 - ion-ion interaction : 0.147900E+01 0.145000E-01 - structure factors : 0.113993E+00 0.111758E-02 - phase factors : 0.638962E-04 0.626433E-06 - masking and packing : 0.496316E+00 0.486584E-02 - queue fft : 0.475306E+01 0.465986E-01 - queue fft (serial) : 0.259769E+01 0.254676E-01 - queue fft (message passing): 0.178567E+01 0.175066E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:47:32 2011 <<< -warning: line search expected E= -208.511247 found E= -208.488162 Backtracking to alpha= 0.90 - - -------- - Step 194 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.89612054 5.52688470 3.00429689 - 2 Si 14.0000 4.28603632 6.47916998 6.57692538 - 3 Si 14.0000 1.85931467 9.87961855 3.58869891 - 4 Si 14.0000 3.32284219 2.12643613 5.99252336 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17191341 9.38652100 8.80764177 - 7 Mg 12.0000 4.01024346 2.61953369 0.77358050 - 8 O 8.0000 0.10513088 8.36732947 1.62263037 - 9 O 8.0000 5.07702599 3.63872522 7.95859190 - 10 O 8.0000 3.49761053 7.25489067 3.31351351 - 11 O 8.0000 1.68454634 4.75116402 6.26770876 - 12 O 8.0000 0.40149369 6.03756042 9.49404705 - 13 O 8.0000 4.78066317 5.96849426 0.08717522 - 14 O 8.0000 1.23206924 2.31155276 2.43118206 - 15 O 8.0000 3.95008763 9.69450192 7.15004021 - 16 O 8.0000 4.47431997 11.36957038 3.44044110 - 17 O 8.0000 0.70783690 0.63648430 6.14078118 - 18 O 8.0000 0.08806063 7.87555974 5.53189596 - 19 O 8.0000 5.09409623 4.13049494 4.04932631 - 20 H 1.0000 5.38284125 9.41672220 4.83446655 - 21 H 1.0000 -0.20068438 2.58933249 4.74675572 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.997 0.000 > - a3=< -1.520 0.912 9.581 > - a= 6.702 b= 10.997 c= 9.744 - alpha= 84.632 beta= 98.892 gamma= 89.167 - omega= 706.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:47:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987268754111 48.00000000000000 1.2731245889341380E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.997 0.000 > - a3=< -1.520 0.912 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.997 c= 9.744 - alpha= 84.632 beta= 98.892 gamma= 89.167 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64047859 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:47:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085058856E+03 -0.18766E-03 0.22167E-01 - 20 -0.2085062576E+03 -0.43685E-05 0.12352E-04 - 30 -0.2085062689E+03 -0.18269E-06 0.39015E-06 - 40 -0.2085062693E+03 -0.48719E-08 0.12375E-07 - 50 -0.2085062694E+03 -0.83463E-09 0.15034E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:47:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085062694E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2452000448E+02 ( 0.51083E+00/electron) - hartree energy : 0.4671631860E+02 ( 0.97326E+00/electron) - exc-corr energy : -0.5249959461E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016941203E+03 ( -0.96045E+01/ion) - - kinetic (planewave) : 0.1474188811E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1452155718E+03 ( -0.30253E+01/electron) - V_nl (planewave) : -0.3232182391E+01 ( -0.67337E-01/electron) - V_Coul (planewave) : 0.9343263720E+02 ( 0.19465E+01/electron) - V_xc. (planewave) : -0.6788375967E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336712076E+00 - - orbital energies: - 0.7273163E+00 ( 19.791eV) - 0.6140947E+00 ( 16.711eV) - 0.5871974E+00 ( 15.979eV) - 0.5754733E+00 ( 15.660eV) - 0.5654130E+00 ( 15.386eV) - 0.5549057E+00 ( 15.100eV) - 0.5521445E+00 ( 15.025eV) - 0.5384992E+00 ( 14.653eV) - 0.5355051E+00 ( 14.572eV) - 0.5220033E+00 ( 14.205eV) - 0.5139976E+00 ( 13.987eV) - 0.4896096E+00 ( 13.323eV) - 0.4800997E+00 ( 13.064eV) - 0.4749048E+00 ( 12.923eV) - 0.4586355E+00 ( 12.480eV) - 0.4341560E+00 ( 11.814eV) - 0.4283921E+00 ( 11.657eV) - 0.4217226E+00 ( 11.476eV) - 0.4097723E+00 ( 11.151eV) - 0.3836240E+00 ( 10.439eV) - 0.3648538E+00 ( 9.928eV) - 0.3596046E+00 ( 9.785eV) - 0.3400657E+00 ( 9.254eV) - 0.3316304E+00 ( 9.024eV) - 0.3226806E+00 ( 8.781eV) - 0.3212166E+00 ( 8.741eV) - 0.3105998E+00 ( 8.452eV) - 0.3001257E+00 ( 8.167eV) - 0.2844948E+00 ( 7.742eV) - 0.2421175E+00 ( 6.588eV) - 0.2053299E+00 ( 5.587eV) - 0.1996011E+00 ( 5.431eV) - 0.1882163E+00 ( 5.122eV) - 0.1782287E+00 ( 4.850eV) - 0.1698171E+00 ( 4.621eV) - 0.1549813E+00 ( 4.217eV) - -0.4718049E-01 ( -1.284eV) - -0.8536284E-01 ( -2.323eV) - -0.1079050E+00 ( -2.936eV) - -0.1282058E+00 ( -3.489eV) - -0.1310960E+00 ( -3.567eV) - -0.1443929E+00 ( -3.929eV) - -0.1692118E+00 ( -4.605eV) - -0.2288692E+00 ( -6.228eV) - -0.2439116E+00 ( -6.637eV) - -0.2923253E+00 ( -7.955eV) - -0.3023842E+00 ( -8.228eV) - -0.4001835E+00 ( -10.890eV) - - Total PSPW energy : -0.2085062694E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00367 0.00113 -0.00283 ) - 2 Si ( 0.00367 -0.00113 0.00283 ) - 3 Si ( 0.00502 0.01046 -0.00111 ) - 4 Si ( -0.00502 -0.01046 0.00111 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00300 0.00005 0.00204 ) - 7 Mg ( -0.00300 -0.00005 -0.00204 ) - 8 O ( -0.01244 0.00767 -0.01875 ) - 9 O ( 0.01244 -0.00767 0.01875 ) - 10 O ( -0.00547 -0.01312 -0.00272 ) - 11 O ( 0.00547 0.01312 0.00272 ) - 12 O ( 0.00444 0.01782 0.01193 ) - 13 O ( -0.00444 -0.01782 -0.01193 ) - 14 O ( 0.00552 0.02037 -0.00224 ) - 15 O ( -0.00552 -0.02037 0.00224 ) - 16 O ( 0.00255 0.00218 -0.00268 ) - 17 O ( -0.00255 -0.00218 0.00268 ) - 18 O ( 0.00296 -0.01421 -0.00009 ) - 19 O ( -0.00296 0.01421 0.00009 ) - 20 H ( 0.00334 0.00729 0.00019 ) - 21 H ( -0.00334 -0.00729 -0.00019 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.658758E-01 - |F|/nion = 0.313694E-02 - max|Fatom|= 0.237708E-01 ( 1.222eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01264 0.01360 0.02210 ) - ( 0.02332 -0.01615 -0.00962 ) - ( 0.03465 -0.00981 0.01349 ) - =================================================== - |S| = 0.56645E-01 - pressure = 0.333E-02 au - = 0.979E+00 Mbar - = 0.979E+02 GPa - = 0.966E+06 atm - - - dE/da = 0.01298 - dE/db = -0.01615 - dE/dc = 0.00892 - dE/dalpha = 0.10922 - dE/dbeta = -0.23333 - dE/dgamma = -0.13242 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308053E+01 - main loop : 0.195699E+02 - epilogue : 0.358379E-01 - total : 0.226863E+02 - cputime/step: 0.193762E+00 ( 101 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.148730E+00 0.147257E-02 - dot products : 0.299340E+01 0.296377E-01 - geodesic : 0.285824E+01 0.282994E-01 - ffm_dgemm : 0.540384E+00 0.535033E-02 - fmf_dgemm : 0.212739E+01 0.210633E-01 - m_diagonalize : 0.521736E-01 0.516570E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.357984E+00 0.354440E-02 - local pseudopotentials : 0.479007E-02 0.474264E-04 - non-local pseudopotentials : 0.373229E+01 0.369534E-01 - hartree potentials : 0.141053E-01 0.139657E-03 - ion-ion interaction : 0.242461E+01 0.240060E-01 - structure factors : 0.128842E+00 0.127566E-02 - phase factors : 0.588894E-04 0.583063E-06 - masking and packing : 0.513950E+00 0.508862E-02 - queue fft : 0.467842E+01 0.463210E-01 - queue fft (serial) : 0.255587E+01 0.253057E-01 - queue fft (message passing): 0.176267E+01 0.174522E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:47:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 194 -208.50626936 -3.3D-03 0.23333 0.08673 0.00275 0.01052 10627.4 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:47:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99977565488465 47.99999999999999 2.2434511534896728E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.694 0.088 0.000 > - a2=< 0.000 11.018 0.000 > - a3=< -1.580 0.924 9.570 > - reciprocal: b1=< 0.939 0.000 0.155 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.694 b= 11.018 c= 9.744 - alpha= 84.557 beta= 99.262 gamma= 89.250 - omega= 705.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63923163 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:47:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084909811E+03 -0.10496E-03 0.11483E-01 - 20 -0.2084911921E+03 -0.26667E-05 0.81751E-05 - 30 -0.2084911991E+03 -0.11187E-06 0.24727E-06 - 40 -0.2084911993E+03 -0.30520E-08 0.74130E-08 - 50 -0.2084911993E+03 -0.79481E-09 0.76764E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084911993E+03 ( -0.99282E+01/ion) - total orbital energy: 0.2454996744E+02 ( 0.51146E+00/electron) - hartree energy : 0.4685765197E+02 ( 0.97620E+00/electron) - exc-corr energy : -0.5249782044E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2015678353E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1473855239E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1454635504E+03 ( -0.30305E+01/electron) - V_nl (planewave) : -0.3205169093E+01 ( -0.66774E-01/electron) - V_Coul (planewave) : 0.9371530395E+02 ( 0.19524E+01/electron) - V_xc. (planewave) : -0.6788214093E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8334302665E+00 - - orbital energies: - 0.7311311E+00 ( 19.895eV) - 0.6149356E+00 ( 16.733eV) - 0.5876276E+00 ( 15.990eV) - 0.5770549E+00 ( 15.703eV) - 0.5668147E+00 ( 15.424eV) - 0.5559380E+00 ( 15.128eV) - 0.5526494E+00 ( 15.038eV) - 0.5406204E+00 ( 14.711eV) - 0.5346563E+00 ( 14.549eV) - 0.5221547E+00 ( 14.209eV) - 0.5138177E+00 ( 13.982eV) - 0.4891525E+00 ( 13.311eV) - 0.4809375E+00 ( 13.087eV) - 0.4749962E+00 ( 12.925eV) - 0.4573350E+00 ( 12.445eV) - 0.4333650E+00 ( 11.793eV) - 0.4278841E+00 ( 11.643eV) - 0.4217949E+00 ( 11.478eV) - 0.4117700E+00 ( 11.205eV) - 0.3823421E+00 ( 10.404eV) - 0.3657959E+00 ( 9.954eV) - 0.3606248E+00 ( 9.813eV) - 0.3420743E+00 ( 9.308eV) - 0.3325818E+00 ( 9.050eV) - 0.3223921E+00 ( 8.773eV) - 0.3212373E+00 ( 8.741eV) - 0.3097866E+00 ( 8.430eV) - 0.3001883E+00 ( 8.169eV) - 0.2870794E+00 ( 7.812eV) - 0.2428841E+00 ( 6.609eV) - 0.2044055E+00 ( 5.562eV) - 0.1979162E+00 ( 5.386eV) - 0.1892836E+00 ( 5.151eV) - 0.1779941E+00 ( 4.844eV) - 0.1696022E+00 ( 4.615eV) - 0.1539747E+00 ( 4.190eV) - -0.4636634E-01 ( -1.262eV) - -0.8502507E-01 ( -2.314eV) - -0.1082052E+00 ( -2.944eV) - -0.1277432E+00 ( -3.476eV) - -0.1304445E+00 ( -3.550eV) - -0.1441032E+00 ( -3.921eV) - -0.1691755E+00 ( -4.604eV) - -0.2290338E+00 ( -6.232eV) - -0.2432025E+00 ( -6.618eV) - -0.2935781E+00 ( -7.989eV) - -0.3020677E+00 ( -8.220eV) - -0.4008694E+00 ( -10.908eV) - - Total PSPW energy : -0.2084911993E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308568E+01 - main loop : 0.149128E+02 - epilogue : 0.357132E-01 - total : 0.180342E+02 - cputime/step: 0.149128E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.121575E+00 0.121575E-02 - dot products : 0.274505E+01 0.274505E-01 - geodesic : 0.280528E+01 0.280528E-01 - ffm_dgemm : 0.532622E+00 0.532622E-02 - fmf_dgemm : 0.213284E+01 0.213284E-01 - m_diagonalize : 0.521324E-01 0.521324E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354270E+00 0.354270E-02 - local pseudopotentials : 0.545979E-03 0.545979E-05 - non-local pseudopotentials : 0.343377E+01 0.343377E-01 - hartree potentials : 0.135860E-01 0.135860E-03 - ion-ion interaction : 0.147711E+01 0.147711E-01 - structure factors : 0.111596E+00 0.111596E-02 - phase factors : 0.629425E-04 0.629425E-06 - masking and packing : 0.497526E+00 0.497526E-02 - queue fft : 0.470210E+01 0.470210E-01 - queue fft (serial) : 0.256522E+01 0.256522E-01 - queue fft (message passing): 0.177439E+01 0.177439E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:13 2011 <<< - Line search: - step= 0.90 grad=-3.7D-03 hess= 2.3D-02 energy= -208.491199 mode=bracket - new step= 0.08 predicted energy= -208.506417 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987841450996 48.00000000000001 1.2158549004226415E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.701 0.097 0.000 > - a2=< 0.000 10.999 0.000 > - a3=< -1.525 0.913 9.580 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.999 c= 9.744 - alpha= 84.625 beta= 98.925 gamma= 89.175 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64036701 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084994807E+03 -0.86725E-04 0.95526E-02 - 20 -0.2084996541E+03 -0.21171E-05 0.64408E-05 - 30 -0.2084996597E+03 -0.89049E-07 0.19398E-06 - 40 -0.2084996599E+03 -0.25979E-08 0.62011E-08 - 50 -0.2084996599E+03 -0.84339E-09 0.43934E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084996599E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452361530E+02 ( 0.51091E+00/electron) - hartree energy : 0.4672399563E+02 ( 0.97342E+00/electron) - exc-corr energy : -0.5249840801E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016831278E+03 ( -0.96040E+01/ion) - - kinetic (planewave) : 0.1474039230E+03 ( 0.30709E+01/electron) - V_local (planewave) : -0.1452218892E+03 ( -0.30255E+01/electron) - V_nl (planewave) : -0.3224153491E+01 ( -0.67170E-01/electron) - V_Coul (planewave) : 0.9344799126E+02 ( 0.19468E+01/electron) - V_xc. (planewave) : -0.6788225624E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336298329E+00 - - orbital energies: - 0.7277158E+00 ( 19.802eV) - 0.6141248E+00 ( 16.711eV) - 0.5872738E+00 ( 15.981eV) - 0.5756523E+00 ( 15.664eV) - 0.5657871E+00 ( 15.396eV) - 0.5552447E+00 ( 15.109eV) - 0.5520321E+00 ( 15.022eV) - 0.5391424E+00 ( 14.671eV) - 0.5355594E+00 ( 14.573eV) - 0.5220533E+00 ( 14.206eV) - 0.5140163E+00 ( 13.987eV) - 0.4896117E+00 ( 13.323eV) - 0.4801017E+00 ( 13.064eV) - 0.4748687E+00 ( 12.922eV) - 0.4584567E+00 ( 12.475eV) - 0.4339850E+00 ( 11.809eV) - 0.4283914E+00 ( 11.657eV) - 0.4218030E+00 ( 11.478eV) - 0.4101003E+00 ( 11.159eV) - 0.3835246E+00 ( 10.436eV) - 0.3647356E+00 ( 9.925eV) - 0.3596331E+00 ( 9.786eV) - 0.3402778E+00 ( 9.260eV) - 0.3316882E+00 ( 9.026eV) - 0.3226611E+00 ( 8.780eV) - 0.3212120E+00 ( 8.741eV) - 0.3104701E+00 ( 8.448eV) - 0.3001538E+00 ( 8.168eV) - 0.2848402E+00 ( 7.751eV) - 0.2422051E+00 ( 6.591eV) - 0.2052429E+00 ( 5.585eV) - 0.1993456E+00 ( 5.425eV) - 0.1883268E+00 ( 5.125eV) - 0.1782037E+00 ( 4.849eV) - 0.1697758E+00 ( 4.620eV) - 0.1549261E+00 ( 4.216eV) - -0.4716884E-01 ( -1.284eV) - -0.8531540E-01 ( -2.322eV) - -0.1079535E+00 ( -2.938eV) - -0.1281948E+00 ( -3.488eV) - -0.1310601E+00 ( -3.566eV) - -0.1444079E+00 ( -3.930eV) - -0.1692596E+00 ( -4.606eV) - -0.2289132E+00 ( -6.229eV) - -0.2438737E+00 ( -6.636eV) - -0.2924897E+00 ( -7.959eV) - -0.3024150E+00 ( -8.229eV) - -0.4002836E+00 ( -10.892eV) - - Total PSPW energy : -0.2084996599E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308235E+01 - main loop : 0.143851E+02 - epilogue : 0.350580E-01 - total : 0.175025E+02 - cputime/step: 0.148300E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.120165E+00 0.123881E-02 - dot products : 0.261461E+01 0.269548E-01 - geodesic : 0.274620E+01 0.283114E-01 - ffm_dgemm : 0.528895E+00 0.545252E-02 - fmf_dgemm : 0.205879E+01 0.212247E-01 - m_diagonalize : 0.506241E-01 0.521898E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344042E+00 0.354682E-02 - local pseudopotentials : 0.687122E-03 0.708374E-05 - non-local pseudopotentials : 0.317460E+01 0.327279E-01 - hartree potentials : 0.132332E-01 0.136425E-03 - ion-ion interaction : 0.147953E+01 0.152528E-01 - structure factors : 0.107867E+00 0.111203E-02 - phase factors : 0.560284E-04 0.577612E-06 - masking and packing : 0.505426E+00 0.521058E-02 - queue fft : 0.456636E+01 0.470759E-01 - queue fft (serial) : 0.246694E+01 0.254323E-01 - queue fft (message passing): 0.175440E+01 0.180866E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995563788274 48.00000000000000 4.4362117257890077E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.998 0.000 > - a3=< -1.521 0.912 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.998 c= 9.744 - alpha= 84.630 beta= 98.900 gamma= 89.169 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64045070 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084971276E+03 -0.48376E-06 0.53687E-04 - 20 -0.2084971285E+03 -0.12627E-07 0.37127E-07 - 30 -0.2084971286E+03 -0.49022E-09 0.13313E-08 - 40 -0.2084971286E+03 -0.33789E-09 0.28212E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084971286E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2452223074E+02 ( 0.51088E+00/electron) - hartree energy : 0.4671158565E+02 ( 0.97316E+00/electron) - exc-corr energy : -0.5249781177E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016913780E+03 ( -0.96044E+01/ion) - - kinetic (planewave) : 0.1473964176E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1451961318E+03 ( -0.30249E+01/electron) - V_nl (planewave) : -0.3219810241E+01 ( -0.67079E-01/electron) - V_Coul (planewave) : 0.9342317130E+02 ( 0.19463E+01/electron) - V_xc. (planewave) : -0.6788141615E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336307549E+00 - - orbital energies: - 0.7274537E+00 ( 19.795eV) - 0.6139849E+00 ( 16.708eV) - 0.5872495E+00 ( 15.980eV) - 0.5755047E+00 ( 15.660eV) - 0.5656939E+00 ( 15.393eV) - 0.5551523E+00 ( 15.107eV) - 0.5521154E+00 ( 15.024eV) - 0.5390147E+00 ( 14.667eV) - 0.5355731E+00 ( 14.574eV) - 0.5220248E+00 ( 14.205eV) - 0.5140512E+00 ( 13.988eV) - 0.4896602E+00 ( 13.324eV) - 0.4801885E+00 ( 13.067eV) - 0.4748672E+00 ( 12.922eV) - 0.4585726E+00 ( 12.478eV) - 0.4341306E+00 ( 11.813eV) - 0.4284602E+00 ( 11.659eV) - 0.4218206E+00 ( 11.478eV) - 0.4099577E+00 ( 11.156eV) - 0.3836722E+00 ( 10.440eV) - 0.3647915E+00 ( 9.927eV) - 0.3595801E+00 ( 9.785eV) - 0.3401566E+00 ( 9.256eV) - 0.3316532E+00 ( 9.025eV) - 0.3227492E+00 ( 8.783eV) - 0.3211672E+00 ( 8.739eV) - 0.3105394E+00 ( 8.450eV) - 0.3001961E+00 ( 8.169eV) - 0.2846769E+00 ( 7.747eV) - 0.2421483E+00 ( 6.589eV) - 0.2052784E+00 ( 5.586eV) - 0.1995026E+00 ( 5.429eV) - 0.1882568E+00 ( 5.123eV) - 0.1782059E+00 ( 4.849eV) - 0.1698021E+00 ( 4.621eV) - 0.1549940E+00 ( 4.218eV) - -0.4725235E-01 ( -1.286eV) - -0.8537688E-01 ( -2.323eV) - -0.1079763E+00 ( -2.938eV) - -0.1282545E+00 ( -3.490eV) - -0.1311406E+00 ( -3.569eV) - -0.1444717E+00 ( -3.931eV) - -0.1692783E+00 ( -4.606eV) - -0.2289203E+00 ( -6.229eV) - -0.2439565E+00 ( -6.638eV) - -0.2924017E+00 ( -7.957eV) - -0.3024563E+00 ( -8.230eV) - -0.4002453E+00 ( -10.891eV) - - Total PSPW energy : -0.2084971286E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308475E+01 - main loop : 0.108505E+02 - epilogue : 0.377080E-01 - total : 0.139729E+02 - cputime/step: 0.150701E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.867496E-01 0.120485E-02 - dot products : 0.200224E+01 0.278089E-01 - geodesic : 0.187633E+01 0.260601E-01 - ffm_dgemm : 0.371822E+00 0.516420E-02 - fmf_dgemm : 0.148810E+01 0.206681E-01 - m_diagonalize : 0.369096E-01 0.512633E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254215E+00 0.353076E-02 - local pseudopotentials : 0.636816E-03 0.884467E-05 - non-local pseudopotentials : 0.263970E+01 0.366625E-01 - hartree potentials : 0.100932E-01 0.140184E-03 - ion-ion interaction : 0.118241E+01 0.164223E-01 - structure factors : 0.881145E-01 0.122381E-02 - phase factors : 0.641346E-04 0.890758E-06 - masking and packing : 0.346631E+00 0.481432E-02 - queue fft : 0.332259E+01 0.461471E-01 - queue fft (serial) : 0.182735E+01 0.253799E-01 - queue fft (message passing): 0.123511E+01 0.171544E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.098 0.000 > - a2=< 0.000 10.997 0.000 > - a3=< -1.518 0.911 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.703 b= 10.997 c= 9.744 - alpha= 84.634 beta= 98.884 gamma= 89.165 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64050647 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2085061937E+03 -0.64631E-06 0.36414E-04 - 20 -0.2085061953E+03 -0.29594E-07 0.14934E-06 - 30 -0.2085061954E+03 -0.76527E-09 0.23906E-08 - 40 -0.2085061954E+03 -0.63974E-09 0.24506E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2085061954E+03 ( -0.99289E+01/ion) - total orbital energy: 0.2451942007E+02 ( 0.51082E+00/electron) - hartree energy : 0.4671289750E+02 ( 0.97319E+00/electron) - exc-corr energy : -0.5249956998E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016968587E+03 ( -0.96046E+01/ion) - - kinetic (planewave) : 0.1474187767E+03 ( 0.30712E+01/electron) - V_local (planewave) : -0.1452090901E+03 ( -0.30252E+01/electron) - V_nl (planewave) : -0.3232350845E+01 ( -0.67341E-01/electron) - V_Coul (planewave) : 0.9342579501E+02 ( 0.19464E+01/electron) - V_xc. (planewave) : -0.6788371070E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336750540E+00 - - orbital energies: - 0.7272322E+00 ( 19.789eV) - 0.6140744E+00 ( 16.710eV) - 0.5871920E+00 ( 15.978eV) - 0.5754375E+00 ( 15.659eV) - 0.5653983E+00 ( 15.385eV) - 0.5548998E+00 ( 15.100eV) - 0.5521339E+00 ( 15.024eV) - 0.5384660E+00 ( 14.653eV) - 0.5355257E+00 ( 14.573eV) - 0.5219980E+00 ( 14.204eV) - 0.5139992E+00 ( 13.987eV) - 0.4896232E+00 ( 13.323eV) - 0.4800829E+00 ( 13.064eV) - 0.4748965E+00 ( 12.923eV) - 0.4586624E+00 ( 12.481eV) - 0.4341749E+00 ( 11.815eV) - 0.4284050E+00 ( 11.658eV) - 0.4217270E+00 ( 11.476eV) - 0.4097368E+00 ( 11.150eV) - 0.3836602E+00 ( 10.440eV) - 0.3648281E+00 ( 9.928eV) - 0.3595825E+00 ( 9.785eV) - 0.3400246E+00 ( 9.253eV) - 0.3316110E+00 ( 9.024eV) - 0.3226861E+00 ( 8.781eV) - 0.3212135E+00 ( 8.741eV) - 0.3106173E+00 ( 8.452eV) - 0.3001251E+00 ( 8.167eV) - 0.2844464E+00 ( 7.740eV) - 0.2421044E+00 ( 6.588eV) - 0.2053469E+00 ( 5.588eV) - 0.1996378E+00 ( 5.432eV) - 0.1881913E+00 ( 5.121eV) - 0.1782300E+00 ( 4.850eV) - 0.1698236E+00 ( 4.621eV) - 0.1550022E+00 ( 4.218eV) - -0.4720741E-01 ( -1.285eV) - -0.8537321E-01 ( -2.323eV) - -0.1079005E+00 ( -2.936eV) - -0.1282173E+00 ( -3.489eV) - -0.1311121E+00 ( -3.568eV) - -0.1444002E+00 ( -3.929eV) - -0.1692150E+00 ( -4.605eV) - -0.2288667E+00 ( -6.228eV) - -0.2439273E+00 ( -6.638eV) - -0.2922998E+00 ( -7.954eV) - -0.3023963E+00 ( -8.229eV) - -0.4001707E+00 ( -10.889eV) - - Total PSPW energy : -0.2085061954E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309221E+01 - main loop : 0.108989E+02 - epilogue : 0.354700E-01 - total : 0.140266E+02 - cputime/step: 0.149300E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.891576E-01 0.122134E-02 - dot products : 0.201253E+01 0.275688E-01 - geodesic : 0.202871E+01 0.277906E-01 - ffm_dgemm : 0.374855E+00 0.513500E-02 - fmf_dgemm : 0.147643E+01 0.202251E-01 - m_diagonalize : 0.364549E-01 0.499382E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258316E+00 0.353858E-02 - local pseudopotentials : 0.633001E-03 0.867125E-05 - non-local pseudopotentials : 0.247793E+01 0.339442E-01 - hartree potentials : 0.101004E-01 0.138361E-03 - ion-ion interaction : 0.118182E+01 0.161893E-01 - structure factors : 0.857496E-01 0.117465E-02 - phase factors : 0.541210E-04 0.741384E-06 - masking and packing : 0.368045E+00 0.504171E-02 - queue fft : 0.338406E+01 0.463570E-01 - queue fft (serial) : 0.184841E+01 0.253206E-01 - queue fft (message passing): 0.127499E+01 0.174657E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994922563269 48.00000000000001 5.0774367309713853E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.998 0.000 > - a3=< -1.521 0.912 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.998 c= 9.744 - alpha= 84.630 beta= 98.900 gamma= 89.169 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64045070 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084971437E+03 -0.51253E-06 0.34132E-04 - 20 -0.2084971451E+03 -0.25615E-07 0.12976E-06 - 30 -0.2084971452E+03 -0.62711E-09 0.17563E-08 - 40 -0.2084971452E+03 -0.41638E-09 0.19787E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084971452E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2452276162E+02 ( 0.51089E+00/electron) - hartree energy : 0.4670899848E+02 ( 0.97310E+00/electron) - exc-corr energy : -0.5249776101E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016944872E+03 ( -0.96045E+01/ion) - - kinetic (planewave) : 0.1473962391E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1451902177E+03 ( -0.30248E+01/electron) - V_nl (planewave) : -0.3219916783E+01 ( -0.67082E-01/electron) - V_Coul (planewave) : 0.9341799696E+02 ( 0.19462E+01/electron) - V_xc. (planewave) : -0.6788133995E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336269516E+00 - - orbital energies: - 0.7273995E+00 ( 19.794eV) - 0.6139904E+00 ( 16.708eV) - 0.5872518E+00 ( 15.980eV) - 0.5754965E+00 ( 15.660eV) - 0.5656930E+00 ( 15.393eV) - 0.5551342E+00 ( 15.106eV) - 0.5521180E+00 ( 15.024eV) - 0.5390222E+00 ( 14.668eV) - 0.5355886E+00 ( 14.574eV) - 0.5220193E+00 ( 14.205eV) - 0.5140556E+00 ( 13.988eV) - 0.4896764E+00 ( 13.325eV) - 0.4801946E+00 ( 13.067eV) - 0.4748662E+00 ( 12.922eV) - 0.4585812E+00 ( 12.479eV) - 0.4341379E+00 ( 11.814eV) - 0.4284661E+00 ( 11.659eV) - 0.4218516E+00 ( 11.479eV) - 0.4099548E+00 ( 11.156eV) - 0.3836877E+00 ( 10.441eV) - 0.3647813E+00 ( 9.926eV) - 0.3595668E+00 ( 9.784eV) - 0.3401538E+00 ( 9.256eV) - 0.3316564E+00 ( 9.025eV) - 0.3227494E+00 ( 8.783eV) - 0.3211619E+00 ( 8.739eV) - 0.3105590E+00 ( 8.451eV) - 0.3002139E+00 ( 8.169eV) - 0.2846803E+00 ( 7.747eV) - 0.2421558E+00 ( 6.589eV) - 0.2052852E+00 ( 5.586eV) - 0.1995332E+00 ( 5.430eV) - 0.1882681E+00 ( 5.123eV) - 0.1782386E+00 ( 4.850eV) - 0.1698207E+00 ( 4.621eV) - 0.1550074E+00 ( 4.218eV) - -0.4725126E-01 ( -1.286eV) - -0.8537972E-01 ( -2.323eV) - -0.1079723E+00 ( -2.938eV) - -0.1282424E+00 ( -3.490eV) - -0.1311323E+00 ( -3.568eV) - -0.1444732E+00 ( -3.931eV) - -0.1692817E+00 ( -4.606eV) - -0.2289108E+00 ( -6.229eV) - -0.2439448E+00 ( -6.638eV) - -0.2923658E+00 ( -7.956eV) - -0.3024588E+00 ( -8.230eV) - -0.4002237E+00 ( -10.891eV) - - Total PSPW energy : -0.2084971452E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308684E+01 - main loop : 0.105252E+02 - epilogue : 0.387101E-01 - total : 0.136507E+02 - cputime/step: 0.150360E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.881758E-01 0.125965E-02 - dot products : 0.183148E+01 0.261640E-01 - geodesic : 0.188021E+01 0.268601E-01 - ffm_dgemm : 0.385394E+00 0.550563E-02 - fmf_dgemm : 0.151293E+01 0.216132E-01 - m_diagonalize : 0.374355E-01 0.534793E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247908E+00 0.354154E-02 - local pseudopotentials : 0.591993E-03 0.845705E-05 - non-local pseudopotentials : 0.232847E+01 0.332638E-01 - hartree potentials : 0.912261E-02 0.130323E-03 - ion-ion interaction : 0.118225E+01 0.168893E-01 - structure factors : 0.824876E-01 0.117839E-02 - phase factors : 0.641346E-04 0.916209E-06 - masking and packing : 0.377617E+00 0.539452E-02 - queue fft : 0.337088E+01 0.481555E-01 - queue fft (serial) : 0.181489E+01 0.259271E-01 - queue fft (message passing): 0.130186E+01 0.185980E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:12 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.998 0.000 > - a3=< -1.521 0.912 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.998 c= 9.744 - alpha= 84.630 beta= 98.900 gamma= 89.169 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64045070 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084971778E+03 -0.11841E-07 0.13408E-05 - 20 -0.2084971778E+03 -0.89567E-09 0.63694E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084971778E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2452384237E+02 ( 0.51091E+00/electron) - hartree energy : 0.4670384294E+02 ( 0.97300E+00/electron) - exc-corr energy : -0.5249765292E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2017007026E+03 ( -0.96048E+01/ion) - - kinetic (planewave) : 0.1473957742E+03 ( 0.30707E+01/electron) - V_local (planewave) : -0.1451784601E+03 ( -0.30246E+01/electron) - V_nl (planewave) : -0.3219979287E+01 ( -0.67083E-01/electron) - V_Coul (planewave) : 0.9340768588E+02 ( 0.19460E+01/electron) - V_xc. (planewave) : -0.6788117830E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336190945E+00 - - orbital energies: - 0.7272872E+00 ( 19.791eV) - 0.6140018E+00 ( 16.708eV) - 0.5872557E+00 ( 15.980eV) - 0.5754803E+00 ( 15.660eV) - 0.5656912E+00 ( 15.393eV) - 0.5550980E+00 ( 15.105eV) - 0.5521235E+00 ( 15.024eV) - 0.5390372E+00 ( 14.668eV) - 0.5356202E+00 ( 14.575eV) - 0.5220081E+00 ( 14.205eV) - 0.5140646E+00 ( 13.989eV) - 0.4897091E+00 ( 13.326eV) - 0.4802074E+00 ( 13.067eV) - 0.4748643E+00 ( 12.922eV) - 0.4585986E+00 ( 12.479eV) - 0.4341531E+00 ( 11.814eV) - 0.4284779E+00 ( 11.660eV) - 0.4219139E+00 ( 11.481eV) - 0.4099489E+00 ( 11.155eV) - 0.3837193E+00 ( 10.442eV) - 0.3647610E+00 ( 9.926eV) - 0.3595403E+00 ( 9.784eV) - 0.3401480E+00 ( 9.256eV) - 0.3316632E+00 ( 9.025eV) - 0.3227496E+00 ( 8.783eV) - 0.3211511E+00 ( 8.739eV) - 0.3105985E+00 ( 8.452eV) - 0.3002500E+00 ( 8.170eV) - 0.2846873E+00 ( 7.747eV) - 0.2421716E+00 ( 6.590eV) - 0.2052993E+00 ( 5.587eV) - 0.1995959E+00 ( 5.431eV) - 0.1882915E+00 ( 5.124eV) - 0.1783048E+00 ( 4.852eV) - 0.1698587E+00 ( 4.622eV) - 0.1550347E+00 ( 4.219eV) - -0.4724938E-01 ( -1.286eV) - -0.8538501E-01 ( -2.323eV) - -0.1079644E+00 ( -2.938eV) - -0.1282178E+00 ( -3.489eV) - -0.1311151E+00 ( -3.568eV) - -0.1444761E+00 ( -3.931eV) - -0.1692884E+00 ( -4.607eV) - -0.2288912E+00 ( -6.228eV) - -0.2439206E+00 ( -6.637eV) - -0.2922932E+00 ( -7.954eV) - -0.3024638E+00 ( -8.231eV) - -0.4001797E+00 ( -10.890eV) - - Total PSPW energy : -0.2084971778E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223834E+00 - main loop : 0.599255E+01 - epilogue : 0.360141E-01 - total : 0.625239E+01 - cputime/step: 0.149814E+00 ( 40 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.497520E-01 0.124380E-02 - dot products : 0.109327E+01 0.273318E-01 - geodesic : 0.109792E+01 0.274479E-01 - ffm_dgemm : 0.207388E+00 0.518470E-02 - fmf_dgemm : 0.824925E+00 0.206231E-01 - m_diagonalize : 0.207946E-01 0.519866E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141460E+00 0.353651E-02 - local pseudopotentials : 0.581026E-03 0.145257E-04 - non-local pseudopotentials : 0.137568E+01 0.343921E-01 - hartree potentials : 0.542498E-02 0.135624E-03 - ion-ion interaction : 0.591363E+00 0.147841E-01 - structure factors : 0.449567E-01 0.112392E-02 - phase factors : 0.669956E-04 0.167489E-05 - masking and packing : 0.206151E+00 0.515379E-02 - queue fft : 0.188121E+01 0.470302E-01 - queue fft (serial) : 0.102355E+01 0.255888E-01 - queue fft (message passing): 0.712940E+00 0.178235E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:18 2011 <<< -warning: line search wanted E= -208.506417 found E= -208.499660 Giving up search, set alpha= 0.01 - - -------- - Step 195 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.89583885 5.52702097 3.00416388 - 2 Si 14.0000 4.28554707 6.47930120 6.57693495 - 3 Si 14.0000 1.85890668 9.87947513 3.58922204 - 4 Si 14.0000 3.32247924 2.12684704 5.99187680 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17144121 9.38693402 8.80786423 - 7 Mg 12.0000 4.00994470 2.61938815 0.77323461 - 8 O 8.0000 0.10501811 8.36756137 1.62255347 - 9 O 8.0000 5.07636780 3.63876080 7.95854537 - 10 O 8.0000 3.49740031 7.25487965 3.31344047 - 11 O 8.0000 1.68398561 4.75144252 6.26765836 - 12 O 8.0000 0.40073570 6.03781915 9.49386415 - 13 O 8.0000 4.78065021 5.96850302 0.08723469 - 14 O 8.0000 1.23183398 2.31190652 2.43126234 - 15 O 8.0000 3.94955193 9.69441565 7.14983650 - 16 O 8.0000 4.47390480 11.36979208 3.44017220 - 17 O 8.0000 0.70748112 0.63653009 6.14092664 - 18 O 8.0000 0.08764351 7.87577319 5.53183015 - 19 O 8.0000 5.09374240 4.13054898 4.04926869 - 20 H 1.0000 5.38225449 9.41700137 4.83447523 - 21 H 1.0000 -0.20086857 2.58932080 4.74662361 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.997 0.000 > - a3=< -1.520 0.912 9.581 > - a= 6.702 b= 10.997 c= 9.744 - alpha= 84.631 beta= 98.896 gamma= 89.168 - omega= 706.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.702 0.097 0.000 > - a2=< 0.000 10.997 0.000 > - a3=< -1.520 0.912 9.581 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.702 b= 10.997 c= 9.744 - alpha= 84.631 beta= 98.896 gamma= 89.168 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64046464 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084970961E+03 -0.14805E-07 0.26175E-05 - 20 -0.2084970962E+03 -0.86354E-09 0.69494E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084970962E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2452193654E+02 ( 0.51087E+00/electron) - hartree energy : 0.4670987673E+02 ( 0.97312E+00/electron) - exc-corr energy : -0.5249780271E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016927496E+03 ( -0.96044E+01/ion) - - kinetic (planewave) : 0.1473964133E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1451928864E+03 ( -0.30249E+01/electron) - V_nl (planewave) : -0.3219947476E+01 ( -0.67082E-01/electron) - V_Coul (planewave) : 0.9341975346E+02 ( 0.19462E+01/electron) - V_xc. (planewave) : -0.6788139636E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336327459E+00 - - orbital energies: - 0.7274127E+00 ( 19.794eV) - 0.6139747E+00 ( 16.707eV) - 0.5872470E+00 ( 15.980eV) - 0.5754872E+00 ( 15.660eV) - 0.5656864E+00 ( 15.393eV) - 0.5551493E+00 ( 15.106eV) - 0.5521101E+00 ( 15.024eV) - 0.5389981E+00 ( 14.667eV) - 0.5355833E+00 ( 14.574eV) - 0.5220225E+00 ( 14.205eV) - 0.5140519E+00 ( 13.988eV) - 0.4896668E+00 ( 13.325eV) - 0.4801799E+00 ( 13.066eV) - 0.4748632E+00 ( 12.922eV) - 0.4585860E+00 ( 12.479eV) - 0.4341401E+00 ( 11.814eV) - 0.4284664E+00 ( 11.659eV) - 0.4218225E+00 ( 11.478eV) - 0.4099401E+00 ( 11.155eV) - 0.3836900E+00 ( 10.441eV) - 0.3647788E+00 ( 9.926eV) - 0.3595691E+00 ( 9.784eV) - 0.3401360E+00 ( 9.256eV) - 0.3316434E+00 ( 9.025eV) - 0.3227521E+00 ( 8.783eV) - 0.3211658E+00 ( 8.739eV) - 0.3105480E+00 ( 8.451eV) - 0.3001957E+00 ( 8.169eV) - 0.2846526E+00 ( 7.746eV) - 0.2421415E+00 ( 6.589eV) - 0.2052867E+00 ( 5.586eV) - 0.1995205E+00 ( 5.429eV) - 0.1882441E+00 ( 5.122eV) - 0.1782064E+00 ( 4.849eV) - 0.1698051E+00 ( 4.621eV) - 0.1550043E+00 ( 4.218eV) - -0.4726583E-01 ( -1.286eV) - -0.8538191E-01 ( -2.323eV) - -0.1079739E+00 ( -2.938eV) - -0.1282603E+00 ( -3.490eV) - -0.1311487E+00 ( -3.569eV) - -0.1444754E+00 ( -3.931eV) - -0.1692797E+00 ( -4.606eV) - -0.2289191E+00 ( -6.229eV) - -0.2439646E+00 ( -6.639eV) - -0.2923891E+00 ( -7.956eV) - -0.3024625E+00 ( -8.230eV) - -0.4002391E+00 ( -10.891eV) - - Total PSPW energy : -0.2084970962E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00325 0.00117 -0.00214 ) - 2 Si ( 0.00325 -0.00117 0.00214 ) - 3 Si ( 0.00407 0.00996 -0.00247 ) - 4 Si ( -0.00407 -0.00996 0.00247 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00303 0.00004 0.00201 ) - 7 Mg ( -0.00303 -0.00004 -0.00201 ) - 8 O ( -0.00707 0.01027 -0.01124 ) - 9 O ( 0.00707 -0.01027 0.01124 ) - 10 O ( 0.00123 -0.01002 0.00638 ) - 11 O ( -0.00123 0.01002 -0.00638 ) - 12 O ( 0.00308 0.01708 0.00988 ) - 13 O ( -0.00308 -0.01708 -0.00988 ) - 14 O ( -0.00144 0.01730 -0.01124 ) - 15 O ( 0.00144 -0.01730 0.01124 ) - 16 O ( 0.00267 0.00213 -0.00254 ) - 17 O ( -0.00267 -0.00213 0.00254 ) - 18 O ( 0.00811 -0.01189 0.00664 ) - 19 O ( -0.00811 0.01189 -0.00664 ) - 20 H ( 0.00393 0.00760 0.00106 ) - 21 H ( -0.00393 -0.00760 -0.00106 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.590979E-01 - |F|/nion = 0.281419E-02 - max|Fatom|= 0.206814E-01 ( 1.063eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01281 0.01376 0.02282 ) - ( 0.02380 -0.01672 -0.00913 ) - ( 0.03576 -0.00941 0.01382 ) - =================================================== - |S| = 0.57979E-01 - pressure = 0.331E-02 au - = 0.973E+00 Mbar - = 0.973E+02 GPa - = 0.960E+06 atm - - - dE/da = 0.01315 - dE/db = -0.01672 - dE/dc = 0.00918 - dE/dalpha = 0.10483 - dE/dbeta = -0.24079 - dE/dgamma = -0.13489 - - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307429E+01 - main loop : 0.104506E+02 - epilogue : 0.355558E-01 - total : 0.135605E+02 - cputime/step: 0.267965E+00 ( 39 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.747635E-01 0.191701E-02 - dot products : 0.125839E+01 0.322664E-01 - geodesic : 0.976458E+00 0.250374E-01 - ffm_dgemm : 0.204376E+00 0.524040E-02 - fmf_dgemm : 0.811586E+00 0.208099E-01 - m_diagonalize : 0.207887E-01 0.533043E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.138095E+00 0.354089E-02 - local pseudopotentials : 0.501823E-02 0.128673E-03 - non-local pseudopotentials : 0.173539E+01 0.444971E-01 - hartree potentials : 0.551176E-02 0.141327E-03 - ion-ion interaction : 0.153630E+01 0.393924E-01 - structure factors : 0.614638E-01 0.157600E-02 - phase factors : 0.631809E-04 0.162002E-05 - masking and packing : 0.207898E+00 0.533071E-02 - queue fft : 0.179493E+01 0.460238E-01 - queue fft (serial) : 0.986841E+00 0.253036E-01 - queue fft (message passing): 0.667507E+00 0.171156E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:32 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 195 -208.49709617 9.2D-03 0.24079 0.07950 0.00004 0.00024 10724.5 +@ 113 -208.52137633 -2.3D-04 0.17634 0.04905 0.00009 0.00033 8346.2 ok ok + Forcing step in negative mode 1 eval=-1.9D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99965968053068 48.00000000000001 3.4031946931634138E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.136 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.399 0.811 9.610 > + reciprocal: b1=< 0.935 0.000 0.136 > + b2=< -0.012 0.573 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.226 beta= 98.154 gamma= 88.845 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64280378 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084970282E+03 -0.17368E-02 0.32772E+00 + - 10 steepest descent iterations performed + 20 -0.2085001583E+03 -0.16931E-04 0.75651E-04 + 30 -0.2085001995E+03 -0.57882E-06 0.18442E-05 + 40 -0.2085002015E+03 -0.29253E-07 0.89339E-07 + 50 -0.2085002016E+03 -0.14105E-08 0.18109E-08 + 60 -0.2085002016E+03 -0.64459E-09 0.59074E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:27:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085002016E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2433087419E+02 ( 0.50689E+00/electron) + hartree energy : 0.4601827890E+02 ( 0.95871E+00/electron) + exc-corr energy : -0.5247889647E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.2021862319E+03 ( -0.96279E+01/ion) + + kinetic (planewave) : 0.1473160375E+03 ( 0.30691E+01/electron) + V_local (planewave) : -0.1439680561E+03 ( -0.29993E+01/electron) + V_nl (planewave) : -0.3201333574E+01 ( -0.66694E-01/electron) + V_Coul (planewave) : 0.9203655780E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6785233143E+02 ( -0.14136E+01/electron) + Virial Coefficient : -0.8348389313E+00 + + orbital energies: + 0.7075765E+00 ( 19.254eV) + 0.6056586E+00 ( 16.481eV) + 0.5779774E+00 ( 15.728eV) + 0.5648120E+00 ( 15.369eV) + 0.5642700E+00 ( 15.355eV) + 0.5555330E+00 ( 15.117eV) + 0.5458223E+00 ( 14.853eV) + 0.5385358E+00 ( 14.654eV) + 0.5358538E+00 ( 14.581eV) + 0.5135940E+00 ( 13.976eV) + 0.5120835E+00 ( 13.935eV) + 0.4910802E+00 ( 13.363eV) + 0.4797501E+00 ( 13.055eV) + 0.4723057E+00 ( 12.852eV) + 0.4597129E+00 ( 12.510eV) + 0.4350052E+00 ( 11.837eV) + 0.4260746E+00 ( 11.594eV) + 0.4208339E+00 ( 11.452eV) + 0.4047224E+00 ( 11.013eV) + 0.3937505E+00 ( 10.715eV) + 0.3655192E+00 ( 9.946eV) + 0.3564583E+00 ( 9.700eV) + 0.3363492E+00 ( 9.153eV) + 0.3304475E+00 ( 8.992eV) + 0.3233630E+00 ( 8.799eV) + 0.3188624E+00 ( 8.677eV) + 0.3148873E+00 ( 8.569eV) + 0.2995132E+00 ( 8.150eV) + 0.2733159E+00 ( 7.437eV) + 0.2376331E+00 ( 6.466eV) + 0.2037929E+00 ( 5.546eV) + 0.2035938E+00 ( 5.540eV) + 0.1803602E+00 ( 4.908eV) + 0.1781168E+00 ( 4.847eV) + 0.1708888E+00 ( 4.650eV) + 0.1587037E+00 ( 4.319eV) + -0.5039875E-01 ( -1.371eV) + -0.8377614E-01 ( -2.280eV) + -0.1156121E+00 ( -3.146eV) + -0.1308024E+00 ( -3.559eV) + -0.1351921E+00 ( -3.679eV) + -0.1447705E+00 ( -3.939eV) + -0.1700206E+00 ( -4.627eV) + -0.2246681E+00 ( -6.114eV) + -0.2541660E+00 ( -6.916eV) + -0.2831942E+00 ( -7.706eV) + -0.3000257E+00 ( -8.164eV) + -0.3986939E+00 ( -10.849eV) + + Total PSPW energy : -0.2085002016E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306402E+01 + main loop : 0.207394E+02 + epilogue : 0.368040E-01 + total : 0.238403E+02 + cputime/step: 0.160771E+00 ( 129 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.159532E+00 0.123668E-02 + dot products : 0.455615E+01 0.353190E-01 + geodesic : 0.340949E+01 0.264302E-01 + ffm_dgemm : 0.766311E+00 0.594039E-02 + fmf_dgemm : 0.263776E+01 0.204477E-01 + m_diagonalize : 0.629900E-01 0.488294E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.454552E+00 0.352366E-02 + local pseudopotentials : 0.598192E-03 0.463715E-05 + non-local pseudopotentials : 0.568472E+01 0.440676E-01 + hartree potentials : 0.190437E-01 0.147625E-03 + ion-ion interaction : 0.177445E+01 0.137554E-01 + structure factors : 0.155121E+00 0.120249E-02 + phase factors : 0.638962E-04 0.495319E-06 + masking and packing : 0.586581E+00 0.454714E-02 + queue fft : 0.612059E+01 0.474464E-01 + queue fft (serial) : 0.324005E+01 0.251166E-01 + queue fft (message passing): 0.234267E+01 0.181602E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:27:45 2011 <<< + Line search: + step= 0.90 grad=-1.6D-02 hess= 4.4D-02 energy= -208.500202 mode=bracket + new step= 0.18 predicted energy= -208.522856 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978773459422 47.99999999999999 2.1226540577856667E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.373 0.715 9.621 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.795 beta= 98.018 gamma= 88.908 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64196381 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085137061E+03 -0.11151E-02 0.20896E+00 + - 10 steepest descent iterations performed + 20 -0.2085157213E+03 -0.10398E-04 0.47537E-04 + 30 -0.2085157468E+03 -0.36815E-06 0.10692E-05 + 40 -0.2085157481E+03 -0.17403E-07 0.42957E-07 + 50 -0.2085157481E+03 -0.13379E-08 0.91045E-09 + 60 -0.2085157481E+03 -0.98349E-09 0.26989E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085157481E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2417909971E+02 ( 0.50373E+00/electron) + hartree energy : 0.4601848089E+02 ( 0.95872E+00/electron) + exc-corr energy : -0.5249640398E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020558043E+03 ( -0.96217E+01/ion) + + kinetic (planewave) : 0.1474135796E+03 ( 0.30711E+01/electron) + V_local (planewave) : -0.1441416460E+03 ( -0.30030E+01/electron) + V_nl (planewave) : -0.3253954402E+01 ( -0.67791E-01/electron) + V_Coul (planewave) : 0.9203696178E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6787584135E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8359777996E+00 + + orbital energies: + 0.7053961E+00 ( 19.195eV) + 0.6102175E+00 ( 16.605eV) + 0.5775133E+00 ( 15.715eV) + 0.5628573E+00 ( 15.316eV) + 0.5573291E+00 ( 15.166eV) + 0.5454948E+00 ( 14.844eV) + 0.5440412E+00 ( 14.804eV) + 0.5429434E+00 ( 14.774eV) + 0.5299081E+00 ( 14.420eV) + 0.5143061E+00 ( 13.995eV) + 0.5065279E+00 ( 13.783eV) + 0.4956634E+00 ( 13.488eV) + 0.4714163E+00 ( 12.828eV) + 0.4652928E+00 ( 12.661eV) + 0.4643915E+00 ( 12.637eV) + 0.4311991E+00 ( 11.734eV) + 0.4239121E+00 ( 11.535eV) + 0.4204193E+00 ( 11.440eV) + 0.4029813E+00 ( 10.966eV) + 0.3897423E+00 ( 10.606eV) + 0.3616879E+00 ( 9.842eV) + 0.3539080E+00 ( 9.630eV) + 0.3399325E+00 ( 9.250eV) + 0.3271599E+00 ( 8.903eV) + 0.3210621E+00 ( 8.737eV) + 0.3197679E+00 ( 8.701eV) + 0.3163699E+00 ( 8.609eV) + 0.2995028E+00 ( 8.150eV) + 0.2729418E+00 ( 7.427eV) + 0.2346664E+00 ( 6.386eV) + 0.2098799E+00 ( 5.711eV) + 0.2031698E+00 ( 5.529eV) + 0.1836603E+00 ( 4.998eV) + 0.1817620E+00 ( 4.946eV) + 0.1668469E+00 ( 4.540eV) + 0.1541295E+00 ( 4.194eV) + -0.5709605E-01 ( -1.554eV) + -0.9176416E-01 ( -2.497eV) + -0.1149987E+00 ( -3.129eV) + -0.1280576E+00 ( -3.485eV) + -0.1366428E+00 ( -3.718eV) + -0.1423683E+00 ( -3.874eV) + -0.1743385E+00 ( -4.744eV) + -0.2275237E+00 ( -6.191eV) + -0.2524859E+00 ( -6.871eV) + -0.2837785E+00 ( -7.722eV) + -0.3105836E+00 ( -8.451eV) + -0.3988128E+00 ( -10.852eV) + + Total PSPW energy : -0.2085157481E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305931E+01 + main loop : 0.196308E+02 + epilogue : 0.366900E-01 + total : 0.227268E+02 + cputime/step: 0.154573E+00 ( 127 evalulations, 52 linesearches) + + +Time spent doing total step + FFTs : 0.156505E+00 0.123232E-02 + dot products : 0.400424E+01 0.315295E-01 + geodesic : 0.327187E+01 0.257628E-01 + ffm_dgemm : 0.746473E+00 0.587774E-02 + fmf_dgemm : 0.256735E+01 0.202153E-01 + m_diagonalize : 0.611808E-01 0.481739E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.447588E+00 0.352431E-02 + local pseudopotentials : 0.551939E-03 0.434598E-05 + non-local pseudopotentials : 0.508201E+01 0.400158E-01 + hartree potentials : 0.186648E-01 0.146967E-03 + ion-ion interaction : 0.177473E+01 0.139743E-01 + structure factors : 0.149585E+00 0.117783E-02 + phase factors : 0.579357E-04 0.456187E-06 + masking and packing : 0.556165E+00 0.437925E-02 + queue fft : 0.587894E+01 0.462909E-01 + queue fft (serial) : 0.317394E+01 0.249917E-01 + queue fft (message passing): 0.219119E+01 0.172534E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.368 0.696 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.904 beta= 97.992 gamma= 88.920 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64180922 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085203526E+03 -0.43875E-04 0.76843E-02 + 20 -0.2085204309E+03 -0.51790E-06 0.17486E-05 + 30 -0.2085204320E+03 -0.17826E-07 0.28118E-07 + 40 -0.2085204321E+03 -0.83320E-09 0.13556E-08 + 50 -0.2085204321E+03 -0.56895E-09 0.23101E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204321E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414513936E+02 ( 0.50302E+00/electron) + hartree energy : 0.4603872544E+02 ( 0.95914E+00/electron) + exc-corr energy : -0.5250249941E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020082705E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474568228E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442313186E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3273891717E+01 ( -0.68206E-01/electron) + V_Coul (planewave) : 0.9207745089E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788392393E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8362562077E+00 + + orbital energies: + 0.7049745E+00 ( 19.183eV) + 0.6111870E+00 ( 16.631eV) + 0.5777915E+00 ( 15.723eV) + 0.5628884E+00 ( 15.317eV) + 0.5566469E+00 ( 15.147eV) + 0.5465035E+00 ( 14.871eV) + 0.5419415E+00 ( 14.747eV) + 0.5418575E+00 ( 14.745eV) + 0.5287551E+00 ( 14.388eV) + 0.5146065E+00 ( 14.003eV) + 0.5054538E+00 ( 13.754eV) + 0.4961508E+00 ( 13.501eV) + 0.4709256E+00 ( 12.815eV) + 0.4646004E+00 ( 12.643eV) + 0.4638888E+00 ( 12.623eV) + 0.4304561E+00 ( 11.713eV) + 0.4250488E+00 ( 11.566eV) + 0.4187399E+00 ( 11.395eV) + 0.4022112E+00 ( 10.945eV) + 0.3884904E+00 ( 10.571eV) + 0.3607658E+00 ( 9.817eV) + 0.3534164E+00 ( 9.617eV) + 0.3407365E+00 ( 9.272eV) + 0.3264720E+00 ( 8.884eV) + 0.3206350E+00 ( 8.725eV) + 0.3198489E+00 ( 8.704eV) + 0.3159746E+00 ( 8.598eV) + 0.2990827E+00 ( 8.139eV) + 0.2729288E+00 ( 7.427eV) + 0.2340298E+00 ( 6.368eV) + 0.2112840E+00 ( 5.749eV) + 0.2031968E+00 ( 5.529eV) + 0.1847087E+00 ( 5.026eV) + 0.1820319E+00 ( 4.953eV) + 0.1659511E+00 ( 4.516eV) + 0.1529196E+00 ( 4.161eV) + -0.5834651E-01 ( -1.588eV) + -0.9334961E-01 ( -2.540eV) + -0.1144626E+00 ( -3.115eV) + -0.1278193E+00 ( -3.478eV) + -0.1368821E+00 ( -3.725eV) + -0.1422792E+00 ( -3.872eV) + -0.1750030E+00 ( -4.762eV) + -0.2280716E+00 ( -6.206eV) + -0.2522579E+00 ( -6.864eV) + -0.2840062E+00 ( -7.728eV) + -0.3129688E+00 ( -8.516eV) + -0.3990842E+00 ( -10.860eV) + + Total PSPW energy : -0.2085204321E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305485E+01 + main loop : 0.152893E+02 + epilogue : 0.361948E-01 + total : 0.183803E+02 + cputime/step: 0.160940E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117643E+00 0.123834E-02 + dot products : 0.295048E+01 0.310577E-01 + geodesic : 0.276076E+01 0.290606E-01 + ffm_dgemm : 0.486455E+00 0.512058E-02 + fmf_dgemm : 0.216374E+01 0.227763E-01 + m_diagonalize : 0.486355E-01 0.511952E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334590E+00 0.352200E-02 + local pseudopotentials : 0.553131E-03 0.582243E-05 + non-local pseudopotentials : 0.398926E+01 0.419922E-01 + hartree potentials : 0.152380E-01 0.160400E-03 + ion-ion interaction : 0.147876E+01 0.155659E-01 + structure factors : 0.117307E+00 0.123481E-02 + phase factors : 0.610352E-04 0.642475E-06 + masking and packing : 0.419906E+00 0.442007E-02 + queue fft : 0.443455E+01 0.466795E-01 + queue fft (serial) : 0.238464E+01 0.251014E-01 + queue fft (message passing): 0.167167E+01 0.175965E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.684 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.977 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170732 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085246378E+03 -0.20203E-04 0.34268E-02 + 20 -0.2085246736E+03 -0.24050E-06 0.80546E-06 + 30 -0.2085246742E+03 -0.84817E-08 0.14683E-07 + 40 -0.2085246742E+03 -0.83826E-09 0.54976E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085246742E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412240489E+02 ( 0.50255E+00/electron) + hartree energy : 0.4605727994E+02 ( 0.95953E+00/electron) + exc-corr energy : -0.5250725622E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019727688E+03 ( -0.96178E+01/ion) + + kinetic (planewave) : 0.1474925033E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443039318E+03 ( -0.30063E+01/electron) + V_nl (planewave) : -0.3290500534E+01 ( -0.68552E-01/electron) + V_Coul (planewave) : 0.9211455989E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6789022591E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364499594E+00 + + orbital energies: + 0.7046550E+00 ( 19.175eV) + 0.6118691E+00 ( 16.650eV) + 0.5781768E+00 ( 15.733eV) + 0.5628721E+00 ( 15.317eV) + 0.5563082E+00 ( 15.138eV) + 0.5472095E+00 ( 14.890eV) + 0.5414834E+00 ( 14.735eV) + 0.5402794E+00 ( 14.702eV) + 0.5278424E+00 ( 14.363eV) + 0.5148467E+00 ( 14.010eV) + 0.5047134E+00 ( 13.734eV) + 0.4964282E+00 ( 13.509eV) + 0.4709591E+00 ( 12.816eV) + 0.4644265E+00 ( 12.638eV) + 0.4627843E+00 ( 12.593eV) + 0.4298828E+00 ( 11.698eV) + 0.4256476E+00 ( 11.583eV) + 0.4176420E+00 ( 11.365eV) + 0.4017967E+00 ( 10.934eV) + 0.3874743E+00 ( 10.544eV) + 0.3601168E+00 ( 9.799eV) + 0.3533003E+00 ( 9.614eV) + 0.3412749E+00 ( 9.287eV) + 0.3262031E+00 ( 8.877eV) + 0.3203901E+00 ( 8.718eV) + 0.3199094E+00 ( 8.705eV) + 0.3154469E+00 ( 8.584eV) + 0.2988047E+00 ( 8.131eV) + 0.2729001E+00 ( 7.426eV) + 0.2336201E+00 ( 6.357eV) + 0.2122501E+00 ( 5.776eV) + 0.2032362E+00 ( 5.530eV) + 0.1853825E+00 ( 5.045eV) + 0.1822814E+00 ( 4.960eV) + 0.1652950E+00 ( 4.498eV) + 0.1520660E+00 ( 4.138eV) + -0.5917402E-01 ( -1.610eV) + -0.9450587E-01 ( -2.572eV) + -0.1139630E+00 ( -3.101eV) + -0.1277202E+00 ( -3.475eV) + -0.1369982E+00 ( -3.728eV) + -0.1422840E+00 ( -3.872eV) + -0.1754055E+00 ( -4.773eV) + -0.2284178E+00 ( -6.216eV) + -0.2520952E+00 ( -6.860eV) + -0.2841750E+00 ( -7.733eV) + -0.3145427E+00 ( -8.559eV) + -0.3992912E+00 ( -10.865eV) + + Total PSPW energy : -0.2085246742E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304541E+01 + main loop : 0.134644E+02 + epilogue : 0.360680E-01 + total : 0.165459E+02 + cputime/step: 0.160291E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104453E+00 0.124349E-02 + dot products : 0.272985E+01 0.324983E-01 + geodesic : 0.247426E+01 0.294554E-01 + ffm_dgemm : 0.439500E+00 0.523214E-02 + fmf_dgemm : 0.185908E+01 0.221319E-01 + m_diagonalize : 0.442462E-01 0.526740E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296021E+00 0.352406E-02 + local pseudopotentials : 0.567913E-03 0.676087E-05 + non-local pseudopotentials : 0.345799E+01 0.411666E-01 + hartree potentials : 0.133848E-01 0.159343E-03 + ion-ion interaction : 0.118259E+01 0.140784E-01 + structure factors : 0.997384E-01 0.118736E-02 + phase factors : 0.619888E-04 0.737962E-06 + masking and packing : 0.378812E+00 0.450967E-02 + queue fft : 0.393923E+01 0.468956E-01 + queue fft (serial) : 0.210047E+01 0.250056E-01 + queue fft (message passing): 0.149188E+01 0.177604E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995960377949 47.99999999999999 4.0396220505556357E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.125 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.362 0.671 9.626 > + reciprocal: b1=< 0.935 0.000 0.132 > + b2=< -0.011 0.573 -0.041 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.720 b= 10.966 c= 9.745 + alpha= 86.050 beta= 97.957 gamma= 88.937 + omega= 709.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64160633 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085228600E+03 -0.19702E-04 0.34130E-02 + 20 -0.2085228953E+03 -0.23900E-06 0.80322E-06 + 30 -0.2085228958E+03 -0.85905E-08 0.13853E-07 + 40 -0.2085228958E+03 -0.68249E-09 0.47660E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085228958E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2409931492E+02 ( 0.50207E+00/electron) + hartree energy : 0.4607209690E+02 ( 0.95984E+00/electron) + exc-corr energy : -0.5251097788E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2019342751E+03 ( -0.96159E+01/ion) + + kinetic (planewave) : 0.1475124358E+03 ( 0.30732E+01/electron) + V_local (planewave) : -0.1443657396E+03 ( -0.30076E+01/electron) + V_nl (planewave) : -0.3296435959E+01 ( -0.68676E-01/electron) + V_Coul (planewave) : 0.9214419380E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789513908E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8366285880E+00 + + orbital energies: + 0.7043748E+00 ( 19.167eV) + 0.6125171E+00 ( 16.668eV) + 0.5783456E+00 ( 15.738eV) + 0.5628307E+00 ( 15.316eV) + 0.5559542E+00 ( 15.128eV) + 0.5479369E+00 ( 14.910eV) + 0.5408457E+00 ( 14.717eV) + 0.5389103E+00 ( 14.665eV) + 0.5270669E+00 ( 14.342eV) + 0.5150448E+00 ( 14.015eV) + 0.5040012E+00 ( 13.715eV) + 0.4966451E+00 ( 13.515eV) + 0.4713853E+00 ( 12.827eV) + 0.4640331E+00 ( 12.627eV) + 0.4618702E+00 ( 12.568eV) + 0.4292968E+00 ( 11.682eV) + 0.4263693E+00 ( 11.602eV) + 0.4164751E+00 ( 11.333eV) + 0.4013687E+00 ( 10.922eV) + 0.3867320E+00 ( 10.524eV) + 0.3595008E+00 ( 9.783eV) + 0.3532664E+00 ( 9.613eV) + 0.3418916E+00 ( 9.303eV) + 0.3257708E+00 ( 8.865eV) + 0.3202981E+00 ( 8.716eV) + 0.3198863E+00 ( 8.705eV) + 0.3149119E+00 ( 8.569eV) + 0.2985051E+00 ( 8.123eV) + 0.2728525E+00 ( 7.425eV) + 0.2331816E+00 ( 6.345eV) + 0.2132455E+00 ( 5.803eV) + 0.2032625E+00 ( 5.531eV) + 0.1861337E+00 ( 5.065eV) + 0.1824854E+00 ( 4.966eV) + 0.1647371E+00 ( 4.483eV) + 0.1511467E+00 ( 4.113eV) + -0.6009770E-01 ( -1.635eV) + -0.9567559E-01 ( -2.603eV) + -0.1134697E+00 ( -3.088eV) + -0.1277075E+00 ( -3.475eV) + -0.1371773E+00 ( -3.733eV) + -0.1423846E+00 ( -3.875eV) + -0.1758588E+00 ( -4.785eV) + -0.2288095E+00 ( -6.226eV) + -0.2519922E+00 ( -6.857eV) + -0.2844058E+00 ( -7.739eV) + -0.3162522E+00 ( -8.606eV) + -0.3995916E+00 ( -10.874eV) + + Total PSPW energy : -0.2085228958E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306799E+01 + main loop : 0.132040E+02 + epilogue : 0.361121E-01 + total : 0.163081E+02 + cputime/step: 0.155342E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104949E+00 0.123469E-02 + dot products : 0.260856E+01 0.306889E-01 + geodesic : 0.227195E+01 0.267289E-01 + ffm_dgemm : 0.437344E+00 0.514522E-02 + fmf_dgemm : 0.184421E+01 0.216965E-01 + m_diagonalize : 0.442588E-01 0.520692E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299520E+00 0.352376E-02 + local pseudopotentials : 0.571012E-03 0.671779E-05 + non-local pseudopotentials : 0.342432E+01 0.402861E-01 + hartree potentials : 0.133405E-01 0.156947E-03 + ion-ion interaction : 0.118251E+01 0.139118E-01 + structure factors : 0.100044E+00 0.117699E-02 + phase factors : 0.641346E-04 0.754525E-06 + masking and packing : 0.375499E+00 0.441763E-02 + queue fft : 0.393664E+01 0.463134E-01 + queue fft (serial) : 0.212416E+01 0.249902E-01 + queue fft (message passing): 0.147142E+01 0.173108E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:59 2011 <<< +warning: line search wanted E= -208.522856 found E= -208.515748 Flipped sign to alpha=-0.05 + + -------- + Step 114 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98565277 5.47914351 3.02305257 + 2 Si 14.0000 4.36881404 6.29577095 6.60133561 + 3 Si 14.0000 1.96908713 10.00913469 3.34467368 + 4 Si 14.0000 3.38537967 1.76577977 6.27971450 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.26088936 9.13123138 8.76023388 + 7 Mg 12.0000 4.09357745 2.64368307 0.86415430 + 8 O 8.0000 0.10149793 8.30215047 1.67039657 + 9 O 8.0000 5.25296888 3.47276399 7.95399161 + 10 O 8.0000 3.44403500 7.26069422 3.49717991 + 11 O 8.0000 1.91043180 4.51422024 6.12720827 + 12 O 8.0000 0.60587507 5.80035246 9.55390046 + 13 O 8.0000 4.74859174 5.97456200 0.07048772 + 14 O 8.0000 1.27228067 2.10421036 2.33713786 + 15 O 8.0000 4.08218614 9.67070409 7.28725032 + 16 O 8.0000 4.60661877 11.31191924 3.58758940 + 17 O 8.0000 0.74784803 0.46299521 6.03679878 + 18 O 8.0000 0.14187916 7.68563868 5.66090543 + 19 O 8.0000 5.21258765 4.08927578 3.96348274 + 20 H 1.0000 5.61900973 9.19328215 4.87372190 + 21 H 1.0000 -0.26454292 2.58163231 4.75066628 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.684 9.624 > + a= 6.721 b= 10.966 c= 9.745 + alpha= 85.977 beta= 97.974 gamma= 88.929 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995352732579 47.99999999999999 4.6472674213760001E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.684 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.977 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170732 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085246384E+03 -0.19709E-04 0.34123E-02 + 20 -0.2085246736E+03 -0.23899E-06 0.80195E-06 + 30 -0.2085246742E+03 -0.82289E-08 0.13697E-07 + 40 -0.2085246742E+03 -0.83234E-09 0.48350E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085246742E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2412240734E+02 ( 0.50255E+00/electron) + hartree energy : 0.4605728348E+02 ( 0.95953E+00/electron) + exc-corr energy : -0.5250725879E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019727688E+03 ( -0.96178E+01/ion) + + kinetic (planewave) : 0.1474925508E+03 ( 0.30728E+01/electron) + V_local (planewave) : -0.1443039192E+03 ( -0.30063E+01/electron) + V_nl (planewave) : -0.3290561696E+01 ( -0.68553E-01/electron) + V_Coul (planewave) : 0.9211456696E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6789022958E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364499956E+00 + + orbital energies: + 0.7046557E+00 ( 19.175eV) + 0.6118691E+00 ( 16.650eV) + 0.5781777E+00 ( 15.733eV) + 0.5628719E+00 ( 15.317eV) + 0.5563079E+00 ( 15.138eV) + 0.5472088E+00 ( 14.890eV) + 0.5414832E+00 ( 14.735eV) + 0.5402794E+00 ( 14.702eV) + 0.5278423E+00 ( 14.363eV) + 0.5148472E+00 ( 14.010eV) + 0.5047134E+00 ( 13.734eV) + 0.4964287E+00 ( 13.509eV) + 0.4709589E+00 ( 12.816eV) + 0.4644267E+00 ( 12.638eV) + 0.4627847E+00 ( 12.593eV) + 0.4298829E+00 ( 11.698eV) + 0.4256483E+00 ( 11.583eV) + 0.4176420E+00 ( 11.365eV) + 0.4017963E+00 ( 10.934eV) + 0.3874739E+00 ( 10.544eV) + 0.3601170E+00 ( 9.799eV) + 0.3533007E+00 ( 9.614eV) + 0.3412753E+00 ( 9.287eV) + 0.3262028E+00 ( 8.877eV) + 0.3203903E+00 ( 8.718eV) + 0.3199097E+00 ( 8.705eV) + 0.3154466E+00 ( 8.584eV) + 0.2988045E+00 ( 8.131eV) + 0.2729002E+00 ( 7.426eV) + 0.2336198E+00 ( 6.357eV) + 0.2122502E+00 ( 5.776eV) + 0.2032361E+00 ( 5.530eV) + 0.1853821E+00 ( 5.045eV) + 0.1822814E+00 ( 4.960eV) + 0.1652949E+00 ( 4.498eV) + 0.1520661E+00 ( 4.138eV) + -0.5917403E-01 ( -1.610eV) + -0.9450685E-01 ( -2.572eV) + -0.1139619E+00 ( -3.101eV) + -0.1277209E+00 ( -3.475eV) + -0.1369977E+00 ( -3.728eV) + -0.1422845E+00 ( -3.872eV) + -0.1754050E+00 ( -4.773eV) + -0.2284177E+00 ( -6.216eV) + -0.2520956E+00 ( -6.860eV) + -0.2841749E+00 ( -7.733eV) + -0.3145430E+00 ( -8.559eV) + -0.3992912E+00 ( -10.865eV) + + Total PSPW energy : -0.2085246742E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00437 0.00100 0.00863 ) + 2 Si ( 0.00437 -0.00100 -0.00863 ) + 3 Si ( 0.00294 -0.00599 -0.00046 ) + 4 Si ( -0.00294 0.00599 0.00046 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00433 -0.00265 -0.00132 ) + 7 Mg ( 0.00433 0.00265 0.00132 ) + 8 O ( -0.00254 0.00730 -0.01017 ) + 9 O ( 0.00254 -0.00730 0.01017 ) + 10 O ( 0.00668 0.00358 -0.01186 ) + 11 O ( -0.00668 -0.00358 0.01186 ) + 12 O ( -0.00300 -0.00391 -0.00461 ) + 13 O ( 0.00300 0.00391 0.00461 ) + 14 O ( -0.00347 -0.00043 -0.00007 ) + 15 O ( 0.00347 0.00043 0.00007 ) + 16 O ( -0.00079 -0.00933 -0.00420 ) + 17 O ( 0.00079 0.00933 0.00420 ) + 18 O ( -0.00808 -0.00517 -0.00705 ) + 19 O ( 0.00808 0.00517 0.00705 ) + 20 H ( -0.00173 0.00182 0.00125 ) + 21 H ( 0.00173 -0.00182 -0.00125 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.410041E-01 + |F|/nion = 0.195258E-02 + max|Fatom|= 0.140773E-01 ( 0.724eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00607 -0.00666 0.00972 ) + ( -0.01368 0.00448 -0.01817 ) + ( 0.01383 -0.01608 -0.00044 ) + =================================================== + |S| = 0.34102E-01 + pressure = -.676E-03 au + = -.199E+00 Mbar + = -.199E+02 GPa + = -.196E+06 atm + + + dE/da = -0.00632 + dE/db = 0.00448 + dE/dc = -0.00307 + dE/dalpha = 0.17811 + dE/dbeta = -0.09317 + dE/dgamma = 0.09799 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305944E+01 + main loop : 0.180643E+02 + epilogue : 0.371120E-01 + total : 0.211608E+02 + cputime/step: 0.210050E+00 ( 86 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.133216E+00 0.154902E-02 + dot products : 0.289326E+01 0.336426E-01 + geodesic : 0.234236E+01 0.272367E-01 + ffm_dgemm : 0.438733E+00 0.510155E-02 + fmf_dgemm : 0.185426E+01 0.215611E-01 + m_diagonalize : 0.431991E-01 0.502315E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303234E+00 0.352598E-02 + local pseudopotentials : 0.425148E-02 0.494358E-04 + non-local pseudopotentials : 0.384331E+01 0.446897E-01 + hartree potentials : 0.135572E-01 0.157642E-03 + ion-ion interaction : 0.213418E+01 0.248160E-01 + structure factors : 0.116406E+00 0.135355E-02 + phase factors : 0.629425E-04 0.731890E-06 + masking and packing : 0.398476E+00 0.463344E-02 + queue fft : 0.400328E+01 0.465497E-01 + queue fft (serial) : 0.215670E+01 0.250779E-01 + queue fft (message passing): 0.149834E+01 0.174226E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 114 -208.52467417 -3.3D-03 0.17811 0.05423 0.00033 0.00084 8465.2 + ok ok + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 1.7D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969828890074 47.99999999999999 3.0171109926158124E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.135 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.396 0.769 9.614 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.011 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.963 c= 9.745 + alpha= 85.474 beta= 98.142 gamma= 88.851 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64269486 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084973027E+03 -0.73891E-03 0.13926E+00 + 20 -0.2084986234E+03 -0.91940E-05 0.30858E-04 + 30 -0.2084986441E+03 -0.32840E-06 0.56576E-06 + 40 -0.2084986450E+03 -0.14608E-07 0.31444E-07 + 50 -0.2084986450E+03 -0.78623E-09 0.59592E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084986450E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2426093305E+02 ( 0.50544E+00/electron) + hartree energy : 0.4598906943E+02 ( 0.95811E+00/electron) + exc-corr energy : -0.5248194150E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.2021451268E+03 ( -0.96260E+01/ion) + + kinetic (planewave) : 0.1473158882E+03 ( 0.30691E+01/electron) + V_local (planewave) : -0.1439665082E+03 ( -0.29993E+01/electron) + V_nl (planewave) : -0.3210026211E+01 ( -0.66876E-01/electron) + V_Coul (planewave) : 0.9197813886E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6785655967E+02 ( -0.14137E+01/electron) + Virial Coefficient : -0.8353135338E+00 + + orbital energies: + 0.7060641E+00 ( 19.213eV) + 0.6077556E+00 ( 16.538eV) + 0.5771618E+00 ( 15.705eV) + 0.5637158E+00 ( 15.340eV) + 0.5610877E+00 ( 15.268eV) + 0.5497452E+00 ( 14.959eV) + 0.5448659E+00 ( 14.827eV) + 0.5422190E+00 ( 14.755eV) + 0.5331171E+00 ( 14.507eV) + 0.5138493E+00 ( 13.983eV) + 0.5091104E+00 ( 13.854eV) + 0.4933535E+00 ( 13.425eV) + 0.4749123E+00 ( 12.923eV) + 0.4690447E+00 ( 12.763eV) + 0.4619095E+00 ( 12.569eV) + 0.4333353E+00 ( 11.792eV) + 0.4242612E+00 ( 11.545eV) + 0.4223156E+00 ( 11.492eV) + 0.4040058E+00 ( 10.994eV) + 0.3921237E+00 ( 10.670eV) + 0.3636300E+00 ( 9.895eV) + 0.3548243E+00 ( 9.655eV) + 0.3378301E+00 ( 9.193eV) + 0.3287791E+00 ( 8.947eV) + 0.3224122E+00 ( 8.773eV) + 0.3191506E+00 ( 8.685eV) + 0.3163569E+00 ( 8.609eV) + 0.3000364E+00 ( 8.164eV) + 0.2735074E+00 ( 7.443eV) + 0.2361363E+00 ( 6.426eV) + 0.2066594E+00 ( 5.624eV) + 0.2034864E+00 ( 5.537eV) + 0.1811826E+00 ( 4.930eV) + 0.1807914E+00 ( 4.920eV) + 0.1691409E+00 ( 4.603eV) + 0.1571191E+00 ( 4.275eV) + -0.5389536E-01 ( -1.467eV) + -0.8810809E-01 ( -2.398eV) + -0.1158227E+00 ( -3.152eV) + -0.1296353E+00 ( -3.528eV) + -0.1357629E+00 ( -3.694eV) + -0.1433672E+00 ( -3.901eV) + -0.1723796E+00 ( -4.691eV) + -0.2260397E+00 ( -6.151eV) + -0.2531353E+00 ( -6.888eV) + -0.2831671E+00 ( -7.705eV) + -0.3048798E+00 ( -8.296eV) + -0.3983368E+00 ( -10.839eV) + + Total PSPW energy : -0.2084986450E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307584E+01 + main loop : 0.170569E+02 + epilogue : 0.367260E-01 + total : 0.201695E+02 + cputime/step: 0.157935E+00 ( 108 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.134780E+00 0.124796E-02 + dot products : 0.332563E+01 0.307928E-01 + geodesic : 0.349464E+01 0.323577E-01 + ffm_dgemm : 0.577169E+00 0.534416E-02 + fmf_dgemm : 0.255242E+01 0.236335E-01 + m_diagonalize : 0.573034E-01 0.530587E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.380169E+00 0.352009E-02 + local pseudopotentials : 0.559807E-03 0.518340E-05 + non-local pseudopotentials : 0.419172E+01 0.388122E-01 + hartree potentials : 0.168083E-01 0.155632E-03 + ion-ion interaction : 0.147850E+01 0.136898E-01 + structure factors : 0.122477E+00 0.113405E-02 + phase factors : 0.669956E-04 0.620330E-06 + masking and packing : 0.475275E+00 0.440069E-02 + queue fft : 0.498379E+01 0.461462E-01 + queue fft (serial) : 0.272205E+01 0.252042E-01 + queue fft (message passing): 0.184118E+01 0.170480E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:41 2011 <<< + Line search: + step= 0.90 grad=-1.2D-02 hess= 4.5D-02 energy= -208.498645 mode=bracket + new step= 0.13 predicted energy= -208.525421 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995673158962 48.00000000000000 4.3268410379937450E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.369 0.696 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.905 beta= 97.998 gamma= 88.917 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64184597 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085193294E+03 -0.56017E-03 0.10237E+00 + 20 -0.2085203396E+03 -0.67974E-05 0.23231E-04 + 30 -0.2085203549E+03 -0.24809E-06 0.39892E-06 + 40 -0.2085203556E+03 -0.10408E-07 0.19502E-07 + 50 -0.2085203556E+03 -0.99216E-09 0.35023E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203556E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414302990E+02 ( 0.50298E+00/electron) + hartree energy : 0.4603994743E+02 ( 0.95917E+00/electron) + exc-corr energy : -0.5250261569E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020048994E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474576809E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442359970E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3274471888E+01 ( -0.68218E-01/electron) + V_Coul (planewave) : 0.9207989487E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788407698E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362714662E+00 + + orbital energies: + 0.7048886E+00 ( 19.181eV) + 0.6112520E+00 ( 16.633eV) + 0.5778194E+00 ( 15.723eV) + 0.5628782E+00 ( 15.317eV) + 0.5565912E+00 ( 15.146eV) + 0.5465998E+00 ( 14.874eV) + 0.5419164E+00 ( 14.746eV) + 0.5417094E+00 ( 14.741eV) + 0.5286892E+00 ( 14.386eV) + 0.5146380E+00 ( 14.004eV) + 0.5053613E+00 ( 13.752eV) + 0.4961291E+00 ( 13.500eV) + 0.4709234E+00 ( 12.815eV) + 0.4645923E+00 ( 12.642eV) + 0.4638242E+00 ( 12.621eV) + 0.4304464E+00 ( 11.713eV) + 0.4251276E+00 ( 11.568eV) + 0.4186165E+00 ( 11.391eV) + 0.4021593E+00 ( 10.943eV) + 0.3884188E+00 ( 10.569eV) + 0.3606986E+00 ( 9.815eV) + 0.3533758E+00 ( 9.616eV) + 0.3407755E+00 ( 9.273eV) + 0.3264200E+00 ( 8.882eV) + 0.3206031E+00 ( 8.724eV) + 0.3198423E+00 ( 8.703eV) + 0.3159543E+00 ( 8.598eV) + 0.2990531E+00 ( 8.138eV) + 0.2729323E+00 ( 7.427eV) + 0.2339773E+00 ( 6.367eV) + 0.2113841E+00 ( 5.752eV) + 0.2032292E+00 ( 5.530eV) + 0.1847610E+00 ( 5.028eV) + 0.1820685E+00 ( 4.954eV) + 0.1659299E+00 ( 4.515eV) + 0.1528765E+00 ( 4.160eV) + -0.5844410E-01 ( -1.590eV) + -0.9349198E-01 ( -2.544eV) + -0.1144349E+00 ( -3.114eV) + -0.1278676E+00 ( -3.479eV) + -0.1368678E+00 ( -3.724eV) + -0.1422961E+00 ( -3.872eV) + -0.1750346E+00 ( -4.763eV) + -0.2280993E+00 ( -6.207eV) + -0.2522321E+00 ( -6.864eV) + -0.2839923E+00 ( -7.728eV) + -0.3131025E+00 ( -8.520eV) + -0.3990844E+00 ( -10.860eV) + + Total PSPW energy : -0.2085203556E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305749E+01 + main loop : 0.177819E+02 + epilogue : 0.360110E-01 + total : 0.208754E+02 + cputime/step: 0.161654E+00 ( 110 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.136124E+00 0.123749E-02 + dot products : 0.360965E+01 0.328150E-01 + geodesic : 0.347568E+01 0.315971E-01 + ffm_dgemm : 0.562905E+00 0.511732E-02 + fmf_dgemm : 0.252370E+01 0.229427E-01 + m_diagonalize : 0.555327E-01 0.504843E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.387270E+00 0.352064E-02 + local pseudopotentials : 0.558853E-03 0.508048E-05 + non-local pseudopotentials : 0.461937E+01 0.419943E-01 + hartree potentials : 0.178390E-01 0.162172E-03 + ion-ion interaction : 0.147831E+01 0.134391E-01 + structure factors : 0.126512E+00 0.115011E-02 + phase factors : 0.641346E-04 0.583042E-06 + masking and packing : 0.481140E+00 0.437400E-02 + queue fft : 0.513088E+01 0.466443E-01 + queue fft (serial) : 0.275425E+01 0.250386E-01 + queue fft (message passing): 0.193670E+01 0.176064E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.687 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.959 beta= 97.980 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174190 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085250204E+03 -0.98056E-05 0.16196E-02 + 20 -0.2085250378E+03 -0.11605E-06 0.38382E-06 + 30 -0.2085250381E+03 -0.40343E-08 0.70920E-08 + 40 -0.2085250381E+03 -0.82350E-09 0.22659E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085250381E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2412753299E+02 ( 0.50266E+00/electron) + hartree energy : 0.4605423384E+02 ( 0.95946E+00/electron) + exc-corr energy : -0.5250638683E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019810270E+03 ( -0.96181E+01/ion) + + kinetic (planewave) : 0.1474878871E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1442905806E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3289164677E+01 ( -0.68524E-01/electron) + V_Coul (planewave) : 0.9210846768E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6788907654E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364100709E+00 + + orbital energies: + 0.7047085E+00 ( 19.176eV) + 0.6117266E+00 ( 16.646eV) + 0.5781232E+00 ( 15.732eV) + 0.5628764E+00 ( 15.317eV) + 0.5563864E+00 ( 15.140eV) + 0.5470508E+00 ( 14.886eV) + 0.5416117E+00 ( 14.738eV) + 0.5405707E+00 ( 14.710eV) + 0.5280233E+00 ( 14.368eV) + 0.5148085E+00 ( 14.009eV) + 0.5048691E+00 ( 13.738eV) + 0.4963622E+00 ( 13.507eV) + 0.4709064E+00 ( 12.814eV) + 0.4644881E+00 ( 12.639eV) + 0.4629962E+00 ( 12.599eV) + 0.4300171E+00 ( 11.701eV) + 0.4254843E+00 ( 11.578eV) + 0.4178861E+00 ( 11.371eV) + 0.4018866E+00 ( 10.936eV) + 0.3876502E+00 ( 10.549eV) + 0.3602462E+00 ( 9.803eV) + 0.3533090E+00 ( 9.614eV) + 0.3411643E+00 ( 9.284eV) + 0.3262897E+00 ( 8.879eV) + 0.3204182E+00 ( 8.719eV) + 0.3199084E+00 ( 8.705eV) + 0.3155586E+00 ( 8.587eV) + 0.2988767E+00 ( 8.133eV) + 0.2729037E+00 ( 7.426eV) + 0.2337134E+00 ( 6.360eV) + 0.2120318E+00 ( 5.770eV) + 0.2032362E+00 ( 5.530eV) + 0.1852196E+00 ( 5.040eV) + 0.1822422E+00 ( 4.959eV) + 0.1654291E+00 ( 4.502eV) + 0.1522820E+00 ( 4.144eV) + -0.5896972E-01 ( -1.605eV) + -0.9425635E-01 ( -2.565eV) + -0.1140640E+00 ( -3.104eV) + -0.1277469E+00 ( -3.476eV) + -0.1369471E+00 ( -3.727eV) + -0.1422748E+00 ( -3.872eV) + -0.1752950E+00 ( -4.770eV) + -0.2283270E+00 ( -6.213eV) + -0.2521184E+00 ( -6.861eV) + -0.2841171E+00 ( -7.731eV) + -0.3141557E+00 ( -8.549eV) + -0.3992230E+00 ( -10.863eV) + + Total PSPW energy : -0.2085250381E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304833E+01 + main loop : 0.127007E+02 + epilogue : 0.371630E-01 + total : 0.157862E+02 + cputime/step: 0.158759E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.998275E-01 0.124784E-02 + dot products : 0.250906E+01 0.313632E-01 + geodesic : 0.222325E+01 0.277906E-01 + ffm_dgemm : 0.418740E+00 0.523425E-02 + fmf_dgemm : 0.174752E+01 0.218440E-01 + m_diagonalize : 0.419104E-01 0.523880E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282313E+00 0.352891E-02 + local pseudopotentials : 0.582933E-03 0.728667E-05 + non-local pseudopotentials : 0.327052E+01 0.408814E-01 + hartree potentials : 0.127428E-01 0.159284E-03 + ion-ion interaction : 0.118333E+01 0.147917E-01 + structure factors : 0.973191E-01 0.121649E-02 + phase factors : 0.679493E-04 0.849366E-06 + masking and packing : 0.358737E+00 0.448422E-02 + queue fft : 0.373536E+01 0.466920E-01 + queue fft (serial) : 0.200225E+01 0.250281E-01 + queue fft (message passing): 0.140706E+01 0.175883E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:17 2011 <<< +warning: line search wanted E= -208.525421 found E= -208.520356 Backtracked to alpha= 0.03 + + -------- + Step 115 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98431069 5.48113633 3.02462703 + 2 Si 14.0000 4.36923075 6.29706620 6.59938725 + 3 Si 14.0000 1.96963269 10.00783664 3.34443036 + 4 Si 14.0000 3.38390875 1.77036589 6.27958392 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25933574 9.13290152 8.75866742 + 7 Mg 12.0000 4.09420571 2.64530101 0.86534686 + 8 O 8.0000 0.10137204 8.30297783 1.66823153 + 9 O 8.0000 5.25216940 3.47522470 7.95578275 + 10 O 8.0000 3.44628130 7.26092283 3.49457229 + 11 O 8.0000 1.90726014 4.51727970 6.12944199 + 12 O 8.0000 0.60344242 5.80386603 9.55292170 + 13 O 8.0000 4.75009902 5.97433650 0.07109258 + 14 O 8.0000 1.27207665 2.10533363 2.33793536 + 15 O 8.0000 4.08146480 9.67286890 7.28607892 + 16 O 8.0000 4.60607100 11.31234441 3.58743585 + 17 O 8.0000 0.74747044 0.46585812 6.03657843 + 18 O 8.0000 0.14109061 7.68747931 5.65849981 + 19 O 8.0000 5.21245083 4.09072322 3.96551447 + 20 H 1.0000 5.61670025 9.19919720 4.87289846 + 21 H 1.0000 -0.26315881 2.57900533 4.75111582 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.687 9.624 > + a= 6.721 b= 10.965 c= 9.745 + alpha= 85.959 beta= 97.980 gamma= 88.926 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:17 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.366 0.687 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.959 beta= 97.980 gamma= 88.926 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64174190 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085250381E+03 -0.33590E-09 0.35117E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085250381E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2412753347E+02 ( 0.50266E+00/electron) + hartree energy : 0.4605423433E+02 ( 0.95946E+00/electron) + exc-corr energy : -0.5250638687E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019810270E+03 ( -0.96181E+01/ion) + + kinetic (planewave) : 0.1474878880E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1442905813E+03 ( -0.30061E+01/electron) + V_nl (planewave) : -0.3289165297E+01 ( -0.68524E-01/electron) + V_Coul (planewave) : 0.9210846866E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6788907659E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364100686E+00 + + orbital energies: + 0.7047085E+00 ( 19.176eV) + 0.6117266E+00 ( 16.646eV) + 0.5781232E+00 ( 15.732eV) + 0.5628764E+00 ( 15.317eV) + 0.5563864E+00 ( 15.140eV) + 0.5470508E+00 ( 14.886eV) + 0.5416117E+00 ( 14.738eV) + 0.5405707E+00 ( 14.710eV) + 0.5280233E+00 ( 14.368eV) + 0.5148085E+00 ( 14.009eV) + 0.5048691E+00 ( 13.738eV) + 0.4963622E+00 ( 13.507eV) + 0.4709064E+00 ( 12.814eV) + 0.4644881E+00 ( 12.639eV) + 0.4629962E+00 ( 12.599eV) + 0.4300171E+00 ( 11.701eV) + 0.4254843E+00 ( 11.578eV) + 0.4178861E+00 ( 11.371eV) + 0.4018865E+00 ( 10.936eV) + 0.3876502E+00 ( 10.549eV) + 0.3602462E+00 ( 9.803eV) + 0.3533090E+00 ( 9.614eV) + 0.3411643E+00 ( 9.284eV) + 0.3262896E+00 ( 8.879eV) + 0.3204182E+00 ( 8.719eV) + 0.3199084E+00 ( 8.705eV) + 0.3155586E+00 ( 8.587eV) + 0.2988767E+00 ( 8.133eV) + 0.2729037E+00 ( 7.426eV) + 0.2337134E+00 ( 6.360eV) + 0.2120318E+00 ( 5.770eV) + 0.2032362E+00 ( 5.530eV) + 0.1852196E+00 ( 5.040eV) + 0.1822422E+00 ( 4.959eV) + 0.1654291E+00 ( 4.502eV) + 0.1522820E+00 ( 4.144eV) + -0.5896972E-01 ( -1.605eV) + -0.9425637E-01 ( -2.565eV) + -0.1140639E+00 ( -3.104eV) + -0.1277469E+00 ( -3.476eV) + -0.1369471E+00 ( -3.727eV) + -0.1422748E+00 ( -3.872eV) + -0.1752949E+00 ( -4.770eV) + -0.2283270E+00 ( -6.213eV) + -0.2521184E+00 ( -6.861eV) + -0.2841171E+00 ( -7.731eV) + -0.3141557E+00 ( -8.549eV) + -0.3992230E+00 ( -10.863eV) + + Total PSPW energy : -0.2085250381E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00404 0.00097 0.00797 ) + 2 Si ( 0.00404 -0.00097 -0.00797 ) + 3 Si ( 0.00276 -0.00550 -0.00033 ) + 4 Si ( -0.00276 0.00550 0.00033 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00408 -0.00250 -0.00142 ) + 7 Mg ( 0.00408 0.00250 0.00142 ) + 8 O ( -0.00239 0.00675 -0.00931 ) + 9 O ( 0.00239 -0.00675 0.00931 ) + 10 O ( 0.00639 0.00317 -0.01154 ) + 11 O ( -0.00639 -0.00317 0.01154 ) + 12 O ( -0.00255 -0.00406 -0.00385 ) + 13 O ( 0.00255 0.00406 0.00385 ) + 14 O ( -0.00332 -0.00040 0.00006 ) + 15 O ( 0.00332 0.00040 -0.00006 ) + 16 O ( -0.00052 -0.00867 -0.00405 ) + 17 O ( 0.00052 0.00867 0.00405 ) + 18 O ( -0.00783 -0.00434 -0.00652 ) + 19 O ( 0.00783 0.00434 0.00652 ) + 20 H ( -0.00177 0.00185 0.00116 ) + 21 H ( 0.00177 -0.00185 -0.00116 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.383922E-01 + |F|/nion = 0.182820E-02 + max|Fatom|= 0.135657E-01 ( 0.698eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00547 -0.00654 0.00952 ) + ( -0.01339 0.00434 -0.01768 ) + ( 0.01356 -0.01565 -0.00034 ) + =================================================== + |S| = 0.33215E-01 + pressure = -.490E-03 au + = -.144E+00 Mbar + = -.144E+02 GPa + = -.142E+06 atm + + + dE/da = -0.00572 + dE/db = 0.00434 + dE/dc = -0.00292 + dE/dalpha = 0.17337 + dE/dbeta = -0.09141 + dE/dgamma = 0.09603 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224987E+00 + main loop : 0.556348E+01 + epilogue : 0.388548E-01 + total : 0.582732E+01 + cputime/step: 0.139087E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.330596E-01 0.826490E-02 + dot products : 0.341300E+00 0.853249E-01 + geodesic : 0.442979E-01 0.110745E-01 + ffm_dgemm : 0.133982E-01 0.334954E-02 + fmf_dgemm : 0.403128E-01 0.100782E-01 + m_diagonalize : 0.238776E-02 0.596941E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140996E-01 0.352490E-02 + local pseudopotentials : 0.462723E-02 0.115681E-02 + non-local pseudopotentials : 0.562212E+00 0.140553E+00 + hartree potentials : 0.644922E-03 0.161231E-03 + ion-ion interaction : 0.124347E+01 0.310868E+00 + structure factors : 0.314765E-01 0.786912E-02 + phase factors : 0.739098E-04 0.184774E-04 + masking and packing : 0.450773E-01 0.112693E-01 + queue fft : 0.188050E+00 0.470125E-01 + queue fft (serial) : 0.100494E+00 0.251234E-01 + queue fft (message passing): 0.711744E-01 0.177936E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 115 -208.52503812 -3.6D-04 0.17337 0.05125 0.00016 0.00038 8527.9 + ok ok + + Forcing step in negative mode 1 eval=-2.3D+01 grad= 1.7D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969879371368 48.00000000000001 3.0120628631635782E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.403 0.782 9.612 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.962 c= 9.745 + alpha= 85.399 beta= 98.179 gamma= 88.838 + omega= 708.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64280119 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084997870E+03 -0.45460E-03 0.83883E-01 + 20 -0.2085006052E+03 -0.56104E-05 0.18662E-04 + 30 -0.2085006176E+03 -0.18740E-06 0.32935E-06 + 40 -0.2085006181E+03 -0.81980E-08 0.17981E-07 + 50 -0.2085006181E+03 -0.89226E-09 0.26940E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085006181E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2425528289E+02 ( 0.50532E+00/electron) + hartree energy : 0.4597240801E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5248907796E+02 ( -0.10935E+01/electron) + ion-ion energy : -0.2021602457E+03 ( -0.96267E+01/ion) + + kinetic (planewave) : 0.1473538582E+03 ( 0.30699E+01/electron) + V_local (planewave) : -0.1439525745E+03 ( -0.29990E+01/electron) + V_nl (planewave) : -0.3224986285E+01 ( -0.67187E-01/electron) + V_Coul (planewave) : 0.9194481601E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6786583060E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8353943142E+00 + + orbital energies: + 0.7053354E+00 ( 19.193eV) + 0.6088627E+00 ( 16.568eV) + 0.5776451E+00 ( 15.719eV) + 0.5636954E+00 ( 15.339eV) + 0.5603048E+00 ( 15.247eV) + 0.5479879E+00 ( 14.912eV) + 0.5451680E+00 ( 14.835eV) + 0.5435142E+00 ( 14.790eV) + 0.5324496E+00 ( 14.489eV) + 0.5146427E+00 ( 14.004eV) + 0.5082467E+00 ( 13.830eV) + 0.4937288E+00 ( 13.435eV) + 0.4736918E+00 ( 12.890eV) + 0.4682209E+00 ( 12.741eV) + 0.4626874E+00 ( 12.590eV) + 0.4332149E+00 ( 11.788eV) + 0.4234596E+00 ( 11.523eV) + 0.4232817E+00 ( 11.518eV) + 0.4035191E+00 ( 10.980eV) + 0.3917726E+00 ( 10.661eV) + 0.3629462E+00 ( 9.876eV) + 0.3544592E+00 ( 9.645eV) + 0.3385402E+00 ( 9.212eV) + 0.3286519E+00 ( 8.943eV) + 0.3216639E+00 ( 8.753eV) + 0.3193401E+00 ( 8.690eV) + 0.3170229E+00 ( 8.627eV) + 0.2998951E+00 ( 8.161eV) + 0.2736793E+00 ( 7.447eV) + 0.2358853E+00 ( 6.419eV) + 0.2079377E+00 ( 5.658eV) + 0.2038552E+00 ( 5.547eV) + 0.1818862E+00 ( 4.949eV) + 0.1818511E+00 ( 4.948eV) + 0.1688348E+00 ( 4.594eV) + 0.1566750E+00 ( 4.263eV) + -0.5460006E-01 ( -1.486eV) + -0.8931049E-01 ( -2.430eV) + -0.1153646E+00 ( -3.139eV) + -0.1291868E+00 ( -3.515eV) + -0.1355641E+00 ( -3.689eV) + -0.1432381E+00 ( -3.898eV) + -0.1729105E+00 ( -4.705eV) + -0.2264097E+00 ( -6.161eV) + -0.2526762E+00 ( -6.876eV) + -0.2830523E+00 ( -7.702eV) + -0.3064250E+00 ( -8.338eV) + -0.3981741E+00 ( -10.835eV) + + Total PSPW energy : -0.2085006181E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306007E+01 + main loop : 0.169344E+02 + epilogue : 0.377111E-01 + total : 0.200321E+02 + cputime/step: 0.166023E+00 ( 102 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.126582E+00 0.124100E-02 + dot products : 0.350899E+01 0.344019E-01 + geodesic : 0.333008E+01 0.326479E-01 + ffm_dgemm : 0.551272E+00 0.540462E-02 + fmf_dgemm : 0.245005E+01 0.240201E-01 + m_diagonalize : 0.541389E-01 0.530774E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.359042E+00 0.352002E-02 + local pseudopotentials : 0.559092E-03 0.548129E-05 + non-local pseudopotentials : 0.442597E+01 0.433918E-01 + hartree potentials : 0.164201E-01 0.160982E-03 + ion-ion interaction : 0.147931E+01 0.145030E-01 + structure factors : 0.124367E+00 0.121928E-02 + phase factors : 0.691414E-04 0.677857E-06 + masking and packing : 0.456481E+00 0.447531E-02 + queue fft : 0.481323E+01 0.471886E-01 + queue fft (serial) : 0.256817E+01 0.251781E-01 + queue fft (message passing): 0.182862E+01 0.179276E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:43 2011 <<< + Line search: + step= 1.00 grad=-8.2D-03 hess= 3.3D-02 energy= -208.500618 mode=bracket + new step= 0.13 predicted energy= -208.525558 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995620986360 48.00000000000001 4.3790136402321878E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.127 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.371 0.699 9.623 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.888 beta= 98.005 gamma= 88.915 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64187246 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085196824E+03 -0.36116E-03 0.64097E-01 + 20 -0.2085203329E+03 -0.43421E-05 0.14568E-04 + 30 -0.2085203425E+03 -0.14676E-06 0.24585E-06 + 40 -0.2085203429E+03 -0.61569E-08 0.12221E-07 + 50 -0.2085203429E+03 -0.65977E-09 0.18815E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085203429E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414364316E+02 ( 0.50299E+00/electron) + hartree energy : 0.4603879080E+02 ( 0.95914E+00/electron) + exc-corr energy : -0.5250333746E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020068646E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474615673E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442347386E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3275760365E+01 ( -0.68245E-01/electron) + V_Coul (planewave) : 0.9207758160E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788500681E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362716225E+00 + + orbital energies: + 0.7048106E+00 ( 19.179eV) + 0.6113398E+00 ( 16.636eV) + 0.5779000E+00 ( 15.726eV) + 0.5628920E+00 ( 15.317eV) + 0.5565598E+00 ( 15.145eV) + 0.5466926E+00 ( 14.876eV) + 0.5419774E+00 ( 14.748eV) + 0.5416135E+00 ( 14.738eV) + 0.5286808E+00 ( 14.386eV) + 0.5147426E+00 ( 14.007eV) + 0.5053090E+00 ( 13.750eV) + 0.4961095E+00 ( 13.500eV) + 0.4709364E+00 ( 12.815eV) + 0.4645918E+00 ( 12.642eV) + 0.4637949E+00 ( 12.621eV) + 0.4304808E+00 ( 11.714eV) + 0.4252183E+00 ( 11.571eV) + 0.4185455E+00 ( 11.389eV) + 0.4021021E+00 ( 10.942eV) + 0.3884099E+00 ( 10.569eV) + 0.3606492E+00 ( 9.814eV) + 0.3533614E+00 ( 9.616eV) + 0.3408168E+00 ( 9.274eV) + 0.3264375E+00 ( 8.883eV) + 0.3205598E+00 ( 8.723eV) + 0.3198511E+00 ( 8.704eV) + 0.3159750E+00 ( 8.598eV) + 0.2990210E+00 ( 8.137eV) + 0.2729532E+00 ( 7.427eV) + 0.2339714E+00 ( 6.367eV) + 0.2114828E+00 ( 5.755eV) + 0.2032862E+00 ( 5.532eV) + 0.1848284E+00 ( 5.029eV) + 0.1821421E+00 ( 4.956eV) + 0.1659361E+00 ( 4.515eV) + 0.1528648E+00 ( 4.160eV) + -0.5846540E-01 ( -1.591eV) + -0.9356642E-01 ( -2.546eV) + -0.1143590E+00 ( -3.112eV) + -0.1278712E+00 ( -3.480eV) + -0.1368244E+00 ( -3.723eV) + -0.1423304E+00 ( -3.873eV) + -0.1750441E+00 ( -4.763eV) + -0.2281172E+00 ( -6.207eV) + -0.2522016E+00 ( -6.863eV) + -0.2839756E+00 ( -7.727eV) + -0.3131912E+00 ( -8.522eV) + -0.3990759E+00 ( -10.859eV) + + Total PSPW energy : -0.2085203429E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305945E+01 + main loop : 0.173676E+02 + epilogue : 0.373690E-01 + total : 0.204644E+02 + cputime/step: 0.162314E+00 ( 107 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.132451E+00 0.123786E-02 + dot products : 0.352491E+01 0.329431E-01 + geodesic : 0.331825E+01 0.310117E-01 + ffm_dgemm : 0.548734E+00 0.512836E-02 + fmf_dgemm : 0.246694E+01 0.230556E-01 + m_diagonalize : 0.539718E-01 0.504409E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.376849E+00 0.352195E-02 + local pseudopotentials : 0.564098E-03 0.527195E-05 + non-local pseudopotentials : 0.456565E+01 0.426696E-01 + hartree potentials : 0.172815E-01 0.161510E-03 + ion-ion interaction : 0.148256E+01 0.138557E-01 + structure factors : 0.125830E+00 0.117598E-02 + phase factors : 0.638962E-04 0.597161E-06 + masking and packing : 0.471399E+00 0.440560E-02 + queue fft : 0.500262E+01 0.467535E-01 + queue fft (serial) : 0.268272E+01 0.250721E-01 + queue fft (message passing): 0.189024E+01 0.176658E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.690 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.941 beta= 97.987 gamma= 88.923 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64177445 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212259E+03 -0.45553E-05 0.75290E-03 + 20 -0.2085212341E+03 -0.54870E-07 0.18590E-06 + 30 -0.2085212342E+03 -0.19209E-08 0.30943E-08 + 40 -0.2085212342E+03 -0.99740E-09 0.28823E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212342E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413165251E+02 ( 0.50274E+00/electron) + hartree energy : 0.4604756336E+02 ( 0.95932E+00/electron) + exc-corr energy : -0.5250506552E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019875709E+03 ( -0.96185E+01/ion) + + kinetic (planewave) : 0.1474741994E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442687755E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3281585049E+01 ( -0.68366E-01/electron) + V_Coul (planewave) : 0.9209512673E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788731304E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363669536E+00 + + orbital energies: + 0.7047538E+00 ( 19.177eV) + 0.6116030E+00 ( 16.643eV) + 0.5779440E+00 ( 15.727eV) + 0.5628734E+00 ( 15.317eV) + 0.5564072E+00 ( 15.141eV) + 0.5469442E+00 ( 14.883eV) + 0.5416584E+00 ( 14.739eV) + 0.5410461E+00 ( 14.723eV) + 0.5282973E+00 ( 14.376eV) + 0.5147118E+00 ( 14.006eV) + 0.5050082E+00 ( 13.742eV) + 0.4962911E+00 ( 13.505eV) + 0.4708412E+00 ( 12.812eV) + 0.4644986E+00 ( 12.640eV) + 0.4633500E+00 ( 12.608eV) + 0.4301748E+00 ( 11.706eV) + 0.4254979E+00 ( 11.578eV) + 0.4180354E+00 ( 11.375eV) + 0.4019209E+00 ( 10.937eV) + 0.3880086E+00 ( 10.558eV) + 0.3604173E+00 ( 9.808eV) + 0.3533573E+00 ( 9.615eV) + 0.3410468E+00 ( 9.280eV) + 0.3262402E+00 ( 8.878eV) + 0.3204789E+00 ( 8.721eV) + 0.3198639E+00 ( 8.704eV) + 0.3157207E+00 ( 8.591eV) + 0.2989007E+00 ( 8.134eV) + 0.2729366E+00 ( 7.427eV) + 0.2337694E+00 ( 6.361eV) + 0.2118782E+00 ( 5.766eV) + 0.2032474E+00 ( 5.531eV) + 0.1851047E+00 ( 5.037eV) + 0.1821804E+00 ( 4.957eV) + 0.1656065E+00 ( 4.506eV) + 0.1523627E+00 ( 4.146eV) + -0.5888981E-01 ( -1.602eV) + -0.9404762E-01 ( -2.559eV) + -0.1141861E+00 ( -3.107eV) + -0.1277747E+00 ( -3.477eV) + -0.1369551E+00 ( -3.727eV) + -0.1422914E+00 ( -3.872eV) + -0.1752756E+00 ( -4.770eV) + -0.2282946E+00 ( -6.212eV) + -0.2521523E+00 ( -6.861eV) + -0.2841039E+00 ( -7.731eV) + -0.3139672E+00 ( -8.544eV) + -0.3992130E+00 ( -10.863eV) + + Total PSPW energy : -0.2085212342E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304626E+01 + main loop : 0.117127E+02 + epilogue : 0.385199E-01 + total : 0.147974E+02 + cputime/step: 0.158279E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.924740E-01 0.124965E-02 + dot products : 0.223669E+01 0.302255E-01 + geodesic : 0.205300E+01 0.277432E-01 + ffm_dgemm : 0.378393E+00 0.511342E-02 + fmf_dgemm : 0.163465E+01 0.220899E-01 + m_diagonalize : 0.379331E-01 0.512610E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260869E+00 0.352525E-02 + local pseudopotentials : 0.558853E-03 0.755207E-05 + non-local pseudopotentials : 0.299171E+01 0.404285E-01 + hartree potentials : 0.114431E-01 0.154637E-03 + ion-ion interaction : 0.118397E+01 0.159996E-01 + structure factors : 0.925417E-01 0.125056E-02 + phase factors : 0.658035E-04 0.889237E-06 + masking and packing : 0.332138E+00 0.448836E-02 + queue fft : 0.343109E+01 0.463661E-01 + queue fft (serial) : 0.185360E+01 0.250487E-01 + queue fft (message passing): 0.128480E+01 0.173621E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.719 0.126 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.365 0.684 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.042 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.966 c= 9.745 + alpha= 85.977 beta= 97.974 gamma= 88.929 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1624 waves 1624 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64170939 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085247697E+03 -0.22400E-05 0.34077E-03 + 20 -0.2085247737E+03 -0.27207E-07 0.87351E-07 + 30 -0.2085247737E+03 -0.91745E-09 0.19902E-08 + 40 -0.2085247737E+03 -0.65430E-09 0.57532E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085247737E+03 ( -0.99298E+01/ion) + total orbital energy: 0.2412356716E+02 ( 0.50257E+00/electron) + hartree energy : 0.4605676045E+02 ( 0.95952E+00/electron) + exc-corr energy : -0.5250685518E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019744271E+03 ( -0.96178E+01/ion) + + kinetic (planewave) : 0.1474903513E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1443007666E+03 ( -0.30063E+01/electron) + V_nl (planewave) : -0.3289836689E+01 ( -0.68538E-01/electron) + V_Coul (planewave) : 0.9211352090E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6788970180E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8364396929E+00 + + orbital energies: + 0.7046873E+00 ( 19.176eV) + 0.6118115E+00 ( 16.648eV) + 0.5781428E+00 ( 15.732eV) + 0.5628696E+00 ( 15.317eV) + 0.5563351E+00 ( 15.139eV) + 0.5471462E+00 ( 14.889eV) + 0.5415008E+00 ( 14.735eV) + 0.5403766E+00 ( 14.705eV) + 0.5278899E+00 ( 14.365eV) + 0.5148106E+00 ( 14.009eV) + 0.5047657E+00 ( 13.735eV) + 0.4964179E+00 ( 13.508eV) + 0.4709383E+00 ( 12.815eV) + 0.4644454E+00 ( 12.638eV) + 0.4628452E+00 ( 12.595eV) + 0.4299085E+00 ( 11.698eV) + 0.4255841E+00 ( 11.581eV) + 0.4177220E+00 ( 11.367eV) + 0.4018338E+00 ( 10.935eV) + 0.3875213E+00 ( 10.545eV) + 0.3601621E+00 ( 9.801eV) + 0.3533058E+00 ( 9.614eV) + 0.3412376E+00 ( 9.286eV) + 0.3262206E+00 ( 8.877eV) + 0.3204062E+00 ( 8.719eV) + 0.3199074E+00 ( 8.705eV) + 0.3154733E+00 ( 8.585eV) + 0.2988317E+00 ( 8.132eV) + 0.2728961E+00 ( 7.426eV) + 0.2336452E+00 ( 6.358eV) + 0.2121709E+00 ( 5.774eV) + 0.2032221E+00 ( 5.530eV) + 0.1853249E+00 ( 5.043eV) + 0.1822536E+00 ( 4.959eV) + 0.1653275E+00 ( 4.499eV) + 0.1521238E+00 ( 4.140eV) + -0.5911715E-01 ( -1.609eV) + -0.9442458E-01 ( -2.569eV) + -0.1140081E+00 ( -3.102eV) + -0.1277249E+00 ( -3.476eV) + -0.1369957E+00 ( -3.728eV) + -0.1422719E+00 ( -3.871eV) + -0.1753754E+00 ( -4.772eV) + -0.2283901E+00 ( -6.215eV) + -0.2521081E+00 ( -6.860eV) + -0.2841639E+00 ( -7.733eV) + -0.3144231E+00 ( -8.556eV) + -0.3992750E+00 ( -10.865eV) + + Total PSPW energy : -0.2085247737E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305514E+01 + main loop : 0.114615E+02 + epilogue : 0.365238E-01 + total : 0.145532E+02 + cputime/step: 0.159188E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.898259E-01 0.124758E-02 + dot products : 0.224536E+01 0.311856E-01 + geodesic : 0.203025E+01 0.281979E-01 + ffm_dgemm : 0.366132E+00 0.508517E-02 + fmf_dgemm : 0.153881E+01 0.213724E-01 + m_diagonalize : 0.371392E-01 0.515822E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254017E+00 0.352802E-02 + local pseudopotentials : 0.567198E-03 0.787775E-05 + non-local pseudopotentials : 0.290658E+01 0.403691E-01 + hartree potentials : 0.113523E-01 0.157671E-03 + ion-ion interaction : 0.118347E+01 0.164370E-01 + structure factors : 0.916069E-01 0.127232E-02 + phase factors : 0.669956E-04 0.930495E-06 + masking and packing : 0.320244E+00 0.444783E-02 + queue fft : 0.332450E+01 0.461736E-01 + queue fft (serial) : 0.180532E+01 0.250739E-01 + queue fft (message passing): 0.123301E+01 0.171252E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995492590065 48.00000000000000 4.5074099347175434E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.690 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.941 beta= 97.987 gamma= 88.923 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64177445 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212341E+03 -0.18793E-05 0.33453E-03 + 20 -0.2085212375E+03 -0.21910E-07 0.70903E-07 + 30 -0.2085212375E+03 -0.70200E-09 0.14249E-08 + 40 -0.2085212375E+03 -0.63984E-09 0.44729E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212375E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413149856E+02 ( 0.50274E+00/electron) + hartree energy : 0.4604648065E+02 ( 0.95930E+00/electron) + exc-corr energy : -0.5250505065E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019884982E+03 ( -0.96185E+01/ion) + + kinetic (planewave) : 0.1474741177E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442667117E+03 ( -0.30056E+01/electron) + V_nl (planewave) : -0.3281575207E+01 ( -0.68366E-01/electron) + V_Coul (planewave) : 0.9209296129E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788729347E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363679068E+00 + + orbital energies: + 0.7047671E+00 ( 19.178eV) + 0.6115888E+00 ( 16.642eV) + 0.5779430E+00 ( 15.727eV) + 0.5628651E+00 ( 15.316eV) + 0.5564007E+00 ( 15.141eV) + 0.5469481E+00 ( 14.883eV) + 0.5416499E+00 ( 14.739eV) + 0.5410349E+00 ( 14.722eV) + 0.5282915E+00 ( 14.376eV) + 0.5147222E+00 ( 14.006eV) + 0.5050097E+00 ( 13.742eV) + 0.4962873E+00 ( 13.505eV) + 0.4708617E+00 ( 12.813eV) + 0.4644898E+00 ( 12.640eV) + 0.4633521E+00 ( 12.609eV) + 0.4301763E+00 ( 11.706eV) + 0.4254795E+00 ( 11.578eV) + 0.4180310E+00 ( 11.375eV) + 0.4019162E+00 ( 10.937eV) + 0.3880198E+00 ( 10.559eV) + 0.3604121E+00 ( 9.807eV) + 0.3533605E+00 ( 9.616eV) + 0.3410456E+00 ( 9.280eV) + 0.3262444E+00 ( 8.878eV) + 0.3204758E+00 ( 8.721eV) + 0.3198627E+00 ( 8.704eV) + 0.3157143E+00 ( 8.591eV) + 0.2989033E+00 ( 8.134eV) + 0.2729234E+00 ( 7.427eV) + 0.2337712E+00 ( 6.361eV) + 0.2118767E+00 ( 5.766eV) + 0.2032459E+00 ( 5.531eV) + 0.1850943E+00 ( 5.037eV) + 0.1821787E+00 ( 4.957eV) + 0.1656041E+00 ( 4.506eV) + 0.1523711E+00 ( 4.146eV) + -0.5889713E-01 ( -1.603eV) + -0.9404411E-01 ( -2.559eV) + -0.1141912E+00 ( -3.107eV) + -0.1277716E+00 ( -3.477eV) + -0.1369547E+00 ( -3.727eV) + -0.1422936E+00 ( -3.872eV) + -0.1752838E+00 ( -4.770eV) + -0.2282990E+00 ( -6.212eV) + -0.2521473E+00 ( -6.861eV) + -0.2841159E+00 ( -7.731eV) + -0.3139589E+00 ( -8.543eV) + -0.3992120E+00 ( -10.863eV) + + Total PSPW energy : -0.2085212375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305932E+01 + main loop : 0.116351E+02 + epilogue : 0.370920E-01 + total : 0.147315E+02 + cputime/step: 0.161599E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.905342E-01 0.125742E-02 + dot products : 0.226156E+01 0.314106E-01 + geodesic : 0.201457E+01 0.279802E-01 + ffm_dgemm : 0.370059E+00 0.513972E-02 + fmf_dgemm : 0.159852E+01 0.222017E-01 + m_diagonalize : 0.372200E-01 0.516944E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253927E+00 0.352677E-02 + local pseudopotentials : 0.563145E-03 0.782145E-05 + non-local pseudopotentials : 0.303172E+01 0.421072E-01 + hartree potentials : 0.115032E-01 0.159767E-03 + ion-ion interaction : 0.118435E+01 0.164493E-01 + structure factors : 0.932503E-01 0.129514E-02 + phase factors : 0.717640E-04 0.996722E-06 + masking and packing : 0.323580E+00 0.449416E-02 + queue fft : 0.337431E+01 0.468654E-01 + queue fft (serial) : 0.180531E+01 0.250738E-01 + queue fft (message passing): 0.127526E+01 0.177119E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:48 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.690 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.941 beta= 97.987 gamma= 88.923 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64177445 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212435E+03 -0.17352E-07 0.32339E-05 + 20 -0.2085212435E+03 -0.34520E-09 0.14205E-08 + 30 -0.2085212435E+03 -0.22780E-09 0.20194E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212435E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2413124389E+02 ( 0.50273E+00/electron) + hartree energy : 0.4604436831E+02 ( 0.95926E+00/electron) + exc-corr energy : -0.5250501812E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019903509E+03 ( -0.96186E+01/ion) + + kinetic (planewave) : 0.1474738517E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442627013E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3281393096E+01 ( -0.68362E-01/electron) + V_Coul (planewave) : 0.9208873662E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788724997E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363693386E+00 + + orbital energies: + 0.7047881E+00 ( 19.178eV) + 0.6115609E+00 ( 16.642eV) + 0.5779402E+00 ( 15.727eV) + 0.5628491E+00 ( 15.316eV) + 0.5563880E+00 ( 15.140eV) + 0.5469569E+00 ( 14.884eV) + 0.5416334E+00 ( 14.739eV) + 0.5410122E+00 ( 14.722eV) + 0.5282805E+00 ( 14.375eV) + 0.5147433E+00 ( 14.007eV) + 0.5050134E+00 ( 13.742eV) + 0.4962802E+00 ( 13.505eV) + 0.4709035E+00 ( 12.814eV) + 0.4644731E+00 ( 12.639eV) + 0.4633568E+00 ( 12.609eV) + 0.4301807E+00 ( 11.706eV) + 0.4254431E+00 ( 11.577eV) + 0.4180224E+00 ( 11.375eV) + 0.4019070E+00 ( 10.937eV) + 0.3880435E+00 ( 10.559eV) + 0.3604027E+00 ( 9.807eV) + 0.3533675E+00 ( 9.616eV) + 0.3410429E+00 ( 9.280eV) + 0.3262539E+00 ( 8.878eV) + 0.3204702E+00 ( 8.721eV) + 0.3198606E+00 ( 8.704eV) + 0.3157030E+00 ( 8.591eV) + 0.2989086E+00 ( 8.134eV) + 0.2728974E+00 ( 7.426eV) + 0.2337758E+00 ( 6.361eV) + 0.2118743E+00 ( 5.765eV) + 0.2032450E+00 ( 5.531eV) + 0.1850745E+00 ( 5.036eV) + 0.1821765E+00 ( 4.957eV) + 0.1656008E+00 ( 4.506eV) + 0.1523882E+00 ( 4.147eV) + -0.5891169E-01 ( -1.603eV) + -0.9403544E-01 ( -2.559eV) + -0.1142012E+00 ( -3.108eV) + -0.1277645E+00 ( -3.477eV) + -0.1369533E+00 ( -3.727eV) + -0.1422971E+00 ( -3.872eV) + -0.1752993E+00 ( -4.770eV) + -0.2283066E+00 ( -6.213eV) + -0.2521362E+00 ( -6.861eV) + -0.2841385E+00 ( -7.732eV) + -0.3139430E+00 ( -8.543eV) + -0.3992091E+00 ( -10.863eV) + + Total PSPW energy : -0.2085212435E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222676E+00 + main loop : 0.791657E+01 + epilogue : 0.369000E-01 + total : 0.817615E+01 + cputime/step: 0.158331E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.628364E-01 0.125673E-02 + dot products : 0.146234E+01 0.292467E-01 + geodesic : 0.129359E+01 0.258717E-01 + ffm_dgemm : 0.249625E+00 0.499250E-02 + fmf_dgemm : 0.107480E+01 0.214961E-01 + m_diagonalize : 0.248580E-01 0.497160E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176168E+00 0.352336E-02 + local pseudopotentials : 0.565052E-03 0.113010E-04 + non-local pseudopotentials : 0.202376E+01 0.404752E-01 + hartree potentials : 0.774908E-02 0.154982E-03 + ion-ion interaction : 0.887162E+00 0.177432E-01 + structure factors : 0.666471E-01 0.133294E-02 + phase factors : 0.698566E-04 0.139713E-05 + masking and packing : 0.223212E+00 0.446423E-02 + queue fft : 0.230406E+01 0.460812E-01 + queue fft (serial) : 0.124741E+01 0.249483E-01 + queue fft (message passing): 0.860004E+00 0.172001E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:56 2011 <<< +warning: line search wanted E= -208.525558 found E= -208.520343 Giving up search, set alpha= 0.02 + + -------- + Step 116 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.98382764 5.48195008 3.02514902 + 2 Si 14.0000 4.36921789 6.29786404 6.59867746 + 3 Si 14.0000 1.96974623 10.00760952 3.34432147 + 4 Si 14.0000 3.38329931 1.77220461 6.27950501 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25862980 9.13390266 8.75807517 + 7 Mg 12.0000 4.09441573 2.64591147 0.86575131 + 8 O 8.0000 0.10130702 8.30330890 1.66751980 + 9 O 8.0000 5.25173851 3.47650522 7.95630668 + 10 O 8.0000 3.44697422 7.26119699 3.49357711 + 11 O 8.0000 1.90607131 4.51861714 6.13024936 + 12 O 8.0000 0.60246027 5.80548511 9.55260525 + 13 O 8.0000 4.75058526 5.97432902 0.07122123 + 14 O 8.0000 1.27197596 2.10588978 2.33818772 + 15 O 8.0000 4.08106958 9.67392434 7.28563876 + 16 O 8.0000 4.60581168 11.31272699 3.58735030 + 17 O 8.0000 0.74723386 0.46708714 6.03647617 + 18 O 8.0000 0.14073445 7.68837868 5.65763755 + 19 O 8.0000 5.21231109 4.09143544 3.96618893 + 20 H 1.0000 5.61578861 9.20146746 4.87257206 + 21 H 1.0000 -0.26274307 2.57834667 4.75125442 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.688 9.624 > + a= 6.721 b= 10.965 c= 9.745 + alpha= 85.950 beta= 97.984 gamma= 88.924 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.126 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.367 0.688 9.624 > + reciprocal: b1=< 0.935 0.000 0.133 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.721 b= 10.965 c= 9.745 + alpha= 85.950 beta= 97.984 gamma= 88.924 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64175817 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211026E+03 -0.98201E-07 0.23300E-04 + 20 -0.2085211027E+03 -0.13597E-08 0.47497E-08 + 30 -0.2085211027E+03 -0.93105E-09 0.61673E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085211027E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2412968306E+02 ( 0.50270E+00/electron) + hartree energy : 0.4604880518E+02 ( 0.95935E+00/electron) + exc-corr energy : -0.5250529665E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2019843059E+03 ( -0.96183E+01/ion) + + kinetic (planewave) : 0.1474754114E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442737929E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3281923900E+01 ( -0.68373E-01/electron) + V_Coul (planewave) : 0.9209761035E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788762196E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363816529E+00 + + orbital energies: + 0.7047432E+00 ( 19.177eV) + 0.6116452E+00 ( 16.644eV) + 0.5779535E+00 ( 15.727eV) + 0.5628702E+00 ( 15.317eV) + 0.5563805E+00 ( 15.140eV) + 0.5469922E+00 ( 14.885eV) + 0.5416029E+00 ( 14.738eV) + 0.5409492E+00 ( 14.720eV) + 0.5282310E+00 ( 14.374eV) + 0.5147126E+00 ( 14.006eV) + 0.5049562E+00 ( 13.741eV) + 0.4963195E+00 ( 13.506eV) + 0.4708543E+00 ( 12.813eV) + 0.4644793E+00 ( 12.639eV) + 0.4632753E+00 ( 12.606eV) + 0.4301209E+00 ( 11.704eV) + 0.4255470E+00 ( 11.580eV) + 0.4179532E+00 ( 11.373eV) + 0.4018948E+00 ( 10.936eV) + 0.3879450E+00 ( 10.557eV) + 0.3603759E+00 ( 9.806eV) + 0.3533552E+00 ( 9.615eV) + 0.3410841E+00 ( 9.281eV) + 0.3262052E+00 ( 8.877eV) + 0.3204731E+00 ( 8.721eV) + 0.3198642E+00 ( 8.704eV) + 0.3156790E+00 ( 8.590eV) + 0.2988785E+00 ( 8.133eV) + 0.2729328E+00 ( 7.427eV) + 0.2337351E+00 ( 6.360eV) + 0.2119476E+00 ( 5.767eV) + 0.2032403E+00 ( 5.530eV) + 0.1851572E+00 ( 5.038eV) + 0.1821859E+00 ( 4.958eV) + 0.1655561E+00 ( 4.505eV) + 0.1522847E+00 ( 4.144eV) + -0.5896257E-01 ( -1.604eV) + -0.9413165E-01 ( -2.561eV) + -0.1141591E+00 ( -3.106eV) + -0.1277631E+00 ( -3.477eV) + -0.1369794E+00 ( -3.727eV) + -0.1422892E+00 ( -3.872eV) + -0.1753163E+00 ( -4.771eV) + -0.2283264E+00 ( -6.213eV) + -0.2521470E+00 ( -6.861eV) + -0.2841271E+00 ( -7.732eV) + -0.3140994E+00 ( -8.547eV) + -0.3992382E+00 ( -10.864eV) + + Total PSPW energy : -0.2085211027E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00389 0.00089 0.00781 ) + 2 Si ( 0.00389 -0.00089 -0.00781 ) + 3 Si ( 0.00293 -0.00510 -0.00117 ) + 4 Si ( -0.00293 0.00510 0.00117 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00397 -0.00242 -0.00150 ) + 7 Mg ( 0.00397 0.00242 0.00150 ) + 8 O ( -0.00197 0.00695 -0.00973 ) + 9 O ( 0.00197 -0.00695 0.00973 ) + 10 O ( 0.00549 0.00199 -0.00892 ) + 11 O ( -0.00549 -0.00199 0.00892 ) + 12 O ( -0.00254 -0.00417 -0.00356 ) + 13 O ( 0.00254 0.00417 0.00356 ) + 14 O ( -0.00298 -0.00001 -0.00062 ) + 15 O ( 0.00298 0.00001 0.00062 ) + 16 O ( -0.00205 -0.01053 0.00097 ) + 17 O ( 0.00205 0.01053 -0.00097 ) + 18 O ( -0.00613 -0.00201 -0.01124 ) + 19 O ( 0.00613 0.00201 0.01124 ) + 20 H ( -0.00172 0.00188 0.00099 ) + 21 H ( 0.00172 -0.00188 -0.00099 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.383250E-01 + |F|/nion = 0.182500E-02 + max|Fatom|= 0.129591E-01 ( 0.666eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00563 -0.00627 0.00891 ) + ( -0.01311 0.00423 -0.01812 ) + ( 0.01295 -0.01611 0.00089 ) + =================================================== + |S| = 0.33109E-01 + pressure = -.167E-03 au + = -.492E-01 Mbar + = -.492E+01 GPa + = -.485E+05 atm + + + dE/da = -0.00587 + dE/db = 0.00423 + dE/dc = -0.00165 + dE/dalpha = 0.17837 + dE/dbeta = -0.08725 + dE/dgamma = 0.09385 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304454E+01 + main loop : 0.127012E+02 + epilogue : 0.377290E-01 + total : 0.157834E+02 + cputime/step: 0.254023E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.899720E-01 0.179944E-02 + dot products : 0.179124E+01 0.358248E-01 + geodesic : 0.142025E+01 0.284050E-01 + ffm_dgemm : 0.252103E+00 0.504205E-02 + fmf_dgemm : 0.107190E+01 0.214379E-01 + m_diagonalize : 0.254614E-01 0.509229E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176785E+00 0.353571E-02 + local pseudopotentials : 0.435543E-02 0.871086E-04 + non-local pseudopotentials : 0.238982E+01 0.477965E-01 + hartree potentials : 0.763106E-02 0.152621E-03 + ion-ion interaction : 0.184090E+01 0.368181E-01 + structure factors : 0.825751E-01 0.165150E-02 + phase factors : 0.731945E-04 0.146389E-05 + masking and packing : 0.242710E+00 0.485420E-02 + queue fft : 0.232701E+01 0.465402E-01 + queue fft (serial) : 0.125683E+01 0.251365E-01 + queue fft (message passing): 0.871664E+00 0.174333E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 116 -208.52110275 3.9D-03 0.17837 0.05143 0.00005 0.00015 8636.5 + ok ok + + Forcing step in negative mode 1 eval=-4.2D+01 grad= 2.7D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-3.8D+01 grad= 5.6D-02 step=-9.0D-03 Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * @@ -248508,7 +169411,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:32:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -248538,7 +169441,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995147374706 48.00000000000001 4.8526252939495862E-005 + 47.99992055007370 48.00000000000000 7.9449926296604190E-005 number of processors used: 1 processor grid : 1 x 1 @@ -248595,20 +169498,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.699 0.096 0.000 > - a2=< 0.000 11.003 0.000 > - a3=< -1.530 0.913 9.579 > - reciprocal: b1=< 0.938 0.000 0.150 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.700 b= 11.003 c= 9.744 - alpha= 84.621 beta= 98.954 gamma= 89.181 - omega= 706.1 + lattice: a1=< 6.722 0.131 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.391 0.695 9.620 > + reciprocal: b1=< 0.935 0.000 0.135 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.723 b= 10.964 c= 9.745 + alpha= 85.909 beta= 98.126 gamma= 88.880 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64007549 + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64213339 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -248623,86 +169526,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:32:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084966382E+03 -0.13928E-04 0.21167E-02 - 20 -0.2084966666E+03 -0.34225E-06 0.10987E-05 - 30 -0.2084966674E+03 -0.13682E-07 0.31249E-07 - 40 -0.2084966675E+03 -0.43508E-09 0.11460E-08 - 50 -0.2084966675E+03 -0.30340E-09 0.15686E-11 + 10 -0.2085208930E+03 -0.37786E-04 0.63834E-02 + 20 -0.2085209598E+03 -0.47992E-06 0.15341E-05 + 30 -0.2085209610E+03 -0.19226E-07 0.30855E-07 + 40 -0.2085209610E+03 -0.65950E-09 0.12447E-08 + 50 -0.2085209610E+03 -0.43872E-09 0.19861E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:32:30 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084966675E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2452639460E+02 ( 0.51097E+00/electron) - hartree energy : 0.4675372807E+02 ( 0.97404E+00/electron) - exc-corr energy : -0.5249513721E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2016522796E+03 ( -0.96025E+01/ion) + total energy : -0.2085209610E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415396980E+02 ( 0.50321E+00/electron) + hartree energy : 0.4602550876E+02 ( 0.95886E+00/electron) + exc-corr energy : -0.5250203394E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020306435E+03 ( -0.96205E+01/ion) - kinetic (planewave) : 0.1473812535E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1452727739E+03 ( -0.30265E+01/electron) - V_nl (planewave) : -0.3211458364E+01 ( -0.66905E-01/electron) - V_Coul (planewave) : 0.9350745613E+02 ( 0.19481E+01/electron) - V_xc. (planewave) : -0.6787808277E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8335853847E+00 + kinetic (planewave) : 0.1474528692E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441936313E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3273030290E+01 ( -0.68188E-01/electron) + V_Coul (planewave) : 0.9205101752E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788325535E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8361919309E+00 orbital energies: - 0.7285761E+00 ( 19.826eV) - 0.6145557E+00 ( 16.723eV) - 0.5872969E+00 ( 15.981eV) - 0.5761139E+00 ( 15.677eV) - 0.5657777E+00 ( 15.396eV) - 0.5554340E+00 ( 15.114eV) - 0.5523925E+00 ( 15.031eV) - 0.5392511E+00 ( 14.674eV) - 0.5352495E+00 ( 14.565eV) - 0.5220126E+00 ( 14.205eV) - 0.5138524E+00 ( 13.983eV) - 0.4892285E+00 ( 13.313eV) - 0.4808066E+00 ( 13.084eV) - 0.4748469E+00 ( 12.921eV) - 0.4579039E+00 ( 12.460eV) - 0.4332654E+00 ( 11.790eV) - 0.4280978E+00 ( 11.649eV) - 0.4215260E+00 ( 11.470eV) - 0.4106230E+00 ( 11.174eV) - 0.3831365E+00 ( 10.426eV) - 0.3649830E+00 ( 9.932eV) - 0.3598433E+00 ( 9.792eV) - 0.3409092E+00 ( 9.277eV) - 0.3317560E+00 ( 9.028eV) - 0.3224423E+00 ( 8.774eV) - 0.3212946E+00 ( 8.743eV) - 0.3102005E+00 ( 8.441eV) - 0.3001319E+00 ( 8.167eV) - 0.2854070E+00 ( 7.766eV) - 0.2423420E+00 ( 6.595eV) - 0.2048693E+00 ( 5.575eV) - 0.1989632E+00 ( 5.414eV) - 0.1885409E+00 ( 5.131eV) - 0.1784749E+00 ( 4.857eV) - 0.1697636E+00 ( 4.620eV) - 0.1546195E+00 ( 4.207eV) - -0.4701036E-01 ( -1.279eV) - -0.8505977E-01 ( -2.315eV) - -0.1082632E+00 ( -2.946eV) - -0.1282152E+00 ( -3.489eV) - -0.1309435E+00 ( -3.563eV) - -0.1445104E+00 ( -3.932eV) - -0.1691930E+00 ( -4.604eV) - -0.2291451E+00 ( -6.235eV) - -0.2439146E+00 ( -6.637eV) - -0.2924067E+00 ( -7.957eV) - -0.3021746E+00 ( -8.223eV) - -0.4004545E+00 ( -10.897eV) + 0.7057330E+00 ( 19.204eV) + 0.6106151E+00 ( 16.616eV) + 0.5774017E+00 ( 15.712eV) + 0.5629530E+00 ( 15.319eV) + 0.5572096E+00 ( 15.163eV) + 0.5464247E+00 ( 14.869eV) + 0.5420417E+00 ( 14.750eV) + 0.5419933E+00 ( 14.749eV) + 0.5292253E+00 ( 14.401eV) + 0.5143982E+00 ( 13.998eV) + 0.5057668E+00 ( 13.763eV) + 0.4962859E+00 ( 13.505eV) + 0.4706966E+00 ( 12.808eV) + 0.4644821E+00 ( 12.639eV) + 0.4642018E+00 ( 12.632eV) + 0.4305228E+00 ( 11.715eV) + 0.4242696E+00 ( 11.545eV) + 0.4198833E+00 ( 11.426eV) + 0.4028020E+00 ( 10.961eV) + 0.3883229E+00 ( 10.567eV) + 0.3614887E+00 ( 9.837eV) + 0.3536503E+00 ( 9.623eV) + 0.3409043E+00 ( 9.277eV) + 0.3269160E+00 ( 8.896eV) + 0.3207600E+00 ( 8.728eV) + 0.3199527E+00 ( 8.706eV) + 0.3159963E+00 ( 8.599eV) + 0.2994535E+00 ( 8.149eV) + 0.2730472E+00 ( 7.430eV) + 0.2340612E+00 ( 6.369eV) + 0.2105222E+00 ( 5.729eV) + 0.2029206E+00 ( 5.522eV) + 0.1842638E+00 ( 5.014eV) + 0.1819129E+00 ( 4.950eV) + 0.1657123E+00 ( 4.509eV) + 0.1530572E+00 ( 4.165eV) + -0.5825476E-01 ( -1.585eV) + -0.9271765E-01 ( -2.523eV) + -0.1150474E+00 ( -3.131eV) + -0.1275716E+00 ( -3.471eV) + -0.1370437E+00 ( -3.729eV) + -0.1420260E+00 ( -3.865eV) + -0.1747725E+00 ( -4.756eV) + -0.2276107E+00 ( -6.194eV) + -0.2522869E+00 ( -6.865eV) + -0.2841141E+00 ( -7.731eV) + -0.3122645E+00 ( -8.497eV) + -0.3991537E+00 ( -10.862eV) - Total PSPW energy : -0.2084966675E+03 + Total PSPW energy : -0.2085209610E+03 === Spin Contamination === @@ -248738,43 +169641,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308241E+01 - main loop : 0.142540E+02 - epilogue : 0.386691E-01 - total : 0.173751E+02 - cputime/step: 0.148479E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.305940E+01 + main loop : 0.150916E+02 + epilogue : 0.371840E-01 + total : 0.181882E+02 + cputime/step: 0.162276E+00 ( 93 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.116600E+00 0.121458E-02 - dot products : 0.260545E+01 0.271401E-01 - geodesic : 0.254013E+01 0.264597E-01 - ffm_dgemm : 0.494945E+00 0.515568E-02 - fmf_dgemm : 0.198900E+01 0.207187E-01 - m_diagonalize : 0.486677E-01 0.506955E-03 + FFTs : 0.116098E+00 0.124837E-02 + dot products : 0.290003E+01 0.311831E-01 + geodesic : 0.270644E+01 0.291015E-01 + ffm_dgemm : 0.491132E+00 0.528099E-02 + fmf_dgemm : 0.216922E+01 0.233250E-01 + m_diagonalize : 0.483353E-01 0.519735E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339471E+00 0.353616E-02 - local pseudopotentials : 0.740051E-03 0.770887E-05 - non-local pseudopotentials : 0.336711E+01 0.350741E-01 - hartree potentials : 0.131080E-01 0.136542E-03 - ion-ion interaction : 0.147822E+01 0.153982E-01 - structure factors : 0.110163E+00 0.114753E-02 - phase factors : 0.550747E-04 0.573695E-06 - masking and packing : 0.475902E+00 0.495731E-02 - queue fft : 0.449190E+01 0.467906E-01 - queue fft (serial) : 0.244946E+01 0.255152E-01 - queue fft (message passing): 0.169477E+01 0.176539E-01 + exchange correlation : 0.327946E+00 0.352630E-02 + local pseudopotentials : 0.577211E-03 0.620657E-05 + non-local pseudopotentials : 0.391135E+01 0.420576E-01 + hartree potentials : 0.152066E-01 0.163512E-03 + ion-ion interaction : 0.147998E+01 0.159138E-01 + structure factors : 0.116649E+00 0.125429E-02 + phase factors : 0.660419E-04 0.710128E-06 + masking and packing : 0.411678E+00 0.442665E-02 + queue fft : 0.436006E+01 0.468824E-01 + queue fft (serial) : 0.233635E+01 0.251220E-01 + queue fft (message passing): 0.165050E+01 0.177474E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:49:49 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:32:30 2011 <<< Line search: - step= 0.50 grad=-2.1D-03 hess= 5.9D-03 energy= -208.496667 mode=bracket - new step= 0.18 predicted energy= -208.497281 + step= 0.50 grad=-4.4D-03 hess= 9.3D-03 energy= -208.520961 mode=bracket + new step= 0.23 predicted energy= -208.521614 **************************************************** * * * NWPW PSPW Calculation * @@ -248790,7 +169693,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:49 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:32:30 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -248875,20 +169778,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.701 0.097 0.000 > - a2=< 0.000 10.999 0.000 > - a3=< -1.524 0.912 9.580 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.701 b= 10.999 c= 9.744 - alpha= 84.627 beta= 98.917 gamma= 89.173 - omega= 706.1 + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.692 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.931 beta= 98.051 gamma= 88.903 + omega= 709.1 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64032684 + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64193417 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -248903,85 +169806,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:52 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:32:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084997640E+03 -0.59949E-05 0.88381E-03 - 20 -0.2084997759E+03 -0.14144E-06 0.45296E-06 - 30 -0.2084997762E+03 -0.54438E-08 0.12469E-07 - 40 -0.2084997763E+03 -0.79930E-09 0.36406E-09 + 10 -0.2085243641E+03 -0.10953E-04 0.17959E-02 + 20 -0.2085243834E+03 -0.13502E-06 0.41822E-06 + 30 -0.2085243837E+03 -0.53967E-08 0.83585E-08 + 40 -0.2085243837E+03 -0.68319E-09 0.27069E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:32:47 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084997763E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452305385E+02 ( 0.51090E+00/electron) - hartree energy : 0.4672760807E+02 ( 0.97349E+00/electron) - exc-corr energy : -0.5249740663E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016787641E+03 ( -0.96038E+01/ion) + total energy : -0.2085243837E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2414073940E+02 ( 0.50293E+00/electron) + hartree energy : 0.4604045161E+02 ( 0.95918E+00/electron) + exc-corr energy : -0.5250437956E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020066851E+03 ( -0.96194E+01/ion) - kinetic (planewave) : 0.1473989782E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1452280729E+03 ( -0.30256E+01/electron) - V_nl (planewave) : -0.3222118876E+01 ( -0.67127E-01/electron) - V_Coul (planewave) : 0.9345521614E+02 ( 0.19470E+01/electron) - V_xc. (planewave) : -0.6788094873E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336280607E+00 + kinetic (planewave) : 0.1474728992E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442441232E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3282546754E+01 ( -0.68386E-01/electron) + V_Coul (planewave) : 0.9208090322E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788639309E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363038936E+00 orbital energies: - 0.7278275E+00 ( 19.805eV) - 0.6141872E+00 ( 16.713eV) - 0.5871669E+00 ( 15.978eV) - 0.5757330E+00 ( 15.667eV) - 0.5657708E+00 ( 15.396eV) - 0.5552708E+00 ( 15.110eV) - 0.5520948E+00 ( 15.023eV) - 0.5391028E+00 ( 14.670eV) - 0.5355126E+00 ( 14.572eV) - 0.5219722E+00 ( 14.204eV) - 0.5139749E+00 ( 13.986eV) - 0.4895294E+00 ( 13.321eV) - 0.4803008E+00 ( 13.070eV) - 0.4748595E+00 ( 12.922eV) - 0.4583437E+00 ( 12.472eV) - 0.4337794E+00 ( 11.804eV) - 0.4283037E+00 ( 11.655eV) - 0.4217245E+00 ( 11.476eV) - 0.4101584E+00 ( 11.161eV) - 0.3834729E+00 ( 10.435eV) - 0.3647607E+00 ( 9.926eV) - 0.3596624E+00 ( 9.787eV) - 0.3403864E+00 ( 9.262eV) - 0.3316775E+00 ( 9.025eV) - 0.3226113E+00 ( 8.779eV) - 0.3212248E+00 ( 8.741eV) - 0.3104196E+00 ( 8.447eV) - 0.3001499E+00 ( 8.168eV) - 0.2849213E+00 ( 7.753eV) - 0.2422272E+00 ( 6.591eV) - 0.2051469E+00 ( 5.582eV) - 0.1992977E+00 ( 5.423eV) - 0.1883485E+00 ( 5.125eV) - 0.1782871E+00 ( 4.851eV) - 0.1697850E+00 ( 4.620eV) - 0.1548607E+00 ( 4.214eV) - -0.4716228E-01 ( -1.283eV) - -0.8524210E-01 ( -2.320eV) - -0.1080370E+00 ( -2.940eV) - -0.1282159E+00 ( -3.489eV) - -0.1310438E+00 ( -3.566eV) - -0.1444501E+00 ( -3.931eV) - -0.1692327E+00 ( -4.605eV) - -0.2289782E+00 ( -6.231eV) - -0.2439124E+00 ( -6.637eV) - -0.2923959E+00 ( -7.957eV) - -0.3023493E+00 ( -8.227eV) - -0.4003062E+00 ( -10.893eV) + 0.7051997E+00 ( 19.190eV) + 0.6111855E+00 ( 16.631eV) + 0.5777809E+00 ( 15.722eV) + 0.5629498E+00 ( 15.319eV) + 0.5567648E+00 ( 15.150eV) + 0.5467434E+00 ( 14.878eV) + 0.5417362E+00 ( 14.742eV) + 0.5412792E+00 ( 14.729eV) + 0.5286244E+00 ( 14.385eV) + 0.5146504E+00 ( 14.004eV) + 0.5053166E+00 ( 13.750eV) + 0.4963257E+00 ( 13.506eV) + 0.4707817E+00 ( 12.811eV) + 0.4645516E+00 ( 12.641eV) + 0.4635845E+00 ( 12.615eV) + 0.4302814E+00 ( 11.709eV) + 0.4249155E+00 ( 11.563eV) + 0.4188611E+00 ( 11.398eV) + 0.4022907E+00 ( 10.947eV) + 0.3879423E+00 ( 10.557eV) + 0.3608066E+00 ( 9.818eV) + 0.3533624E+00 ( 9.616eV) + 0.3410298E+00 ( 9.280eV) + 0.3265612E+00 ( 8.886eV) + 0.3205754E+00 ( 8.723eV) + 0.3199377E+00 ( 8.706eV) + 0.3158166E+00 ( 8.594eV) + 0.2991524E+00 ( 8.140eV) + 0.2729668E+00 ( 7.428eV) + 0.2338771E+00 ( 6.364eV) + 0.2112981E+00 ( 5.750eV) + 0.2030911E+00 ( 5.526eV) + 0.1847544E+00 ( 5.027eV) + 0.1820796E+00 ( 4.955eV) + 0.1655701E+00 ( 4.505eV) + 0.1527288E+00 ( 4.156eV) + -0.5856699E-01 ( -1.594eV) + -0.9347621E-01 ( -2.544eV) + -0.1145667E+00 ( -3.118eV) + -0.1276516E+00 ( -3.474eV) + -0.1369717E+00 ( -3.727eV) + -0.1421521E+00 ( -3.868eV) + -0.1750154E+00 ( -4.762eV) + -0.2279686E+00 ( -6.203eV) + -0.2522019E+00 ( -6.863eV) + -0.2840862E+00 ( -7.730eV) + -0.3131858E+00 ( -8.522eV) + -0.3991602E+00 ( -10.862eV) - Total PSPW energy : -0.2084997763E+03 + Total PSPW energy : -0.2085243837E+03 === Spin Contamination === @@ -249017,43 +169920,3080 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307063E+01 - main loop : 0.121622E+02 - epilogue : 0.368638E-01 - total : 0.152697E+02 - cputime/step: 0.146533E+00 ( 83 evalulations, 36 linesearches) + prologue : 0.305352E+01 + main loop : 0.135480E+02 + epilogue : 0.375772E-01 + total : 0.166391E+02 + cputime/step: 0.159388E+00 ( 85 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.102438E+00 0.123420E-02 - dot products : 0.223192E+01 0.268906E-01 - geodesic : 0.232781E+01 0.280459E-01 - ffm_dgemm : 0.436301E+00 0.525664E-02 - fmf_dgemm : 0.172369E+01 0.207673E-01 - m_diagonalize : 0.428572E-01 0.516351E-03 + FFTs : 0.106060E+00 0.124777E-02 + dot products : 0.271559E+01 0.319482E-01 + geodesic : 0.258280E+01 0.303859E-01 + ffm_dgemm : 0.430326E+00 0.506265E-02 + fmf_dgemm : 0.187850E+01 0.221001E-01 + m_diagonalize : 0.428863E-01 0.504544E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293876E+00 0.354068E-02 + exchange correlation : 0.299728E+00 0.352621E-02 + local pseudopotentials : 0.565052E-03 0.664767E-05 + non-local pseudopotentials : 0.345603E+01 0.406591E-01 + hartree potentials : 0.135267E-01 0.159137E-03 + ion-ion interaction : 0.118365E+01 0.139252E-01 + structure factors : 0.100098E+00 0.117762E-02 + phase factors : 0.672340E-04 0.790989E-06 + masking and packing : 0.380650E+00 0.447823E-02 + queue fft : 0.397037E+01 0.467102E-01 + queue fft (serial) : 0.212949E+01 0.250528E-01 + queue fft (message passing): 0.149929E+01 0.176386E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:47 2011 <<< + + -------- + Step 117 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.97738144 5.48572257 3.02890558 + 2 Si 14.0000 4.36522834 6.29906667 6.59302785 + 3 Si 14.0000 1.96850809 10.00154237 3.34378097 + 4 Si 14.0000 3.37410169 1.78324687 6.27815246 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.24763228 9.13439044 8.75310779 + 7 Mg 12.0000 4.09497750 2.65039880 0.86882564 + 8 O 8.0000 0.09888567 8.30561328 1.65990395 + 9 O 8.0000 5.24372411 3.47917596 7.96202948 + 10 O 8.0000 3.44908250 7.26068116 3.48808862 + 11 O 8.0000 1.89352728 4.52410808 6.13384481 + 12 O 8.0000 0.58761397 5.81174666 9.54794458 + 13 O 8.0000 4.75499581 5.97304258 0.07398885 + 14 O 8.0000 1.26913368 2.10602042 2.34132786 + 15 O 8.0000 4.07347610 9.67876882 7.28060557 + 16 O 8.0000 4.60190901 11.31117003 3.58691656 + 17 O 8.0000 0.74070077 0.47361921 6.03501687 + 18 O 8.0000 0.13323261 7.69060818 5.65044775 + 19 O 8.0000 5.20937717 4.09418105 3.97148568 + 20 H 1.0000 5.60750725 9.21453536 4.86983195 + 21 H 1.0000 -0.26489747 2.57025388 4.75210148 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.692 9.622 > + a= 6.722 b= 10.965 c= 9.745 + alpha= 85.931 beta= 98.051 gamma= 88.903 + omega= 709.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.692 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.931 beta= 98.051 gamma= 88.903 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64193417 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085243837E+03 -0.28632E-09 0.30191E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085243837E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2414073985E+02 ( 0.50293E+00/electron) + hartree energy : 0.4604045207E+02 ( 0.95918E+00/electron) + exc-corr energy : -0.5250437959E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020066851E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474729000E+03 ( 0.30724E+01/electron) + V_local (planewave) : -0.1442441238E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3282547414E+01 ( -0.68386E-01/electron) + V_Coul (planewave) : 0.9208090413E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788639313E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363038915E+00 + + orbital energies: + 0.7051997E+00 ( 19.190eV) + 0.6111855E+00 ( 16.631eV) + 0.5777809E+00 ( 15.722eV) + 0.5629498E+00 ( 15.319eV) + 0.5567648E+00 ( 15.150eV) + 0.5467434E+00 ( 14.878eV) + 0.5417362E+00 ( 14.742eV) + 0.5412792E+00 ( 14.729eV) + 0.5286245E+00 ( 14.385eV) + 0.5146504E+00 ( 14.004eV) + 0.5053166E+00 ( 13.750eV) + 0.4963257E+00 ( 13.506eV) + 0.4707817E+00 ( 12.811eV) + 0.4645516E+00 ( 12.641eV) + 0.4635845E+00 ( 12.615eV) + 0.4302814E+00 ( 11.709eV) + 0.4249155E+00 ( 11.563eV) + 0.4188611E+00 ( 11.398eV) + 0.4022906E+00 ( 10.947eV) + 0.3879422E+00 ( 10.557eV) + 0.3608066E+00 ( 9.818eV) + 0.3533624E+00 ( 9.616eV) + 0.3410298E+00 ( 9.280eV) + 0.3265612E+00 ( 8.886eV) + 0.3205754E+00 ( 8.723eV) + 0.3199377E+00 ( 8.706eV) + 0.3158166E+00 ( 8.594eV) + 0.2991524E+00 ( 8.140eV) + 0.2729668E+00 ( 7.428eV) + 0.2338771E+00 ( 6.364eV) + 0.2112981E+00 ( 5.750eV) + 0.2030911E+00 ( 5.526eV) + 0.1847544E+00 ( 5.027eV) + 0.1820796E+00 ( 4.955eV) + 0.1655701E+00 ( 4.505eV) + 0.1527288E+00 ( 4.156eV) + -0.5856698E-01 ( -1.594eV) + -0.9347624E-01 ( -2.544eV) + -0.1145667E+00 ( -3.118eV) + -0.1276516E+00 ( -3.474eV) + -0.1369717E+00 ( -3.727eV) + -0.1421521E+00 ( -3.868eV) + -0.1750154E+00 ( -4.762eV) + -0.2279686E+00 ( -6.203eV) + -0.2522019E+00 ( -6.863eV) + -0.2840862E+00 ( -7.730eV) + -0.3131858E+00 ( -8.522eV) + -0.3991602E+00 ( -10.862eV) + + Total PSPW energy : -0.2085243837E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00366 0.00119 0.00563 ) + 2 Si ( 0.00366 -0.00119 -0.00563 ) + 3 Si ( 0.00251 -0.00381 0.00039 ) + 4 Si ( -0.00251 0.00381 -0.00039 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00282 -0.00161 -0.00194 ) + 7 Mg ( 0.00282 0.00161 0.00194 ) + 8 O ( -0.00106 0.00174 -0.00541 ) + 9 O ( 0.00106 -0.00174 0.00541 ) + 10 O ( 0.00530 0.00208 -0.01109 ) + 11 O ( -0.00530 -0.00208 0.01109 ) + 12 O ( -0.00197 -0.00439 -0.00125 ) + 13 O ( 0.00197 0.00439 0.00125 ) + 14 O ( -0.00244 0.00101 -0.00033 ) + 15 O ( 0.00244 -0.00101 0.00033 ) + 16 O ( -0.00074 -0.00379 -0.00402 ) + 17 O ( 0.00074 0.00379 0.00402 ) + 18 O ( -0.00613 -0.00400 -0.00452 ) + 19 O ( 0.00613 0.00400 0.00452 ) + 20 H ( -0.00194 0.00200 0.00076 ) + 21 H ( 0.00194 -0.00200 -0.00076 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.288387E-01 + |F|/nion = 0.137327E-02 + max|Fatom|= 0.124662E-01 ( 0.641eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00295 -0.00653 0.00767 ) + ( -0.01340 0.00462 -0.01697 ) + ( 0.01085 -0.01498 -0.00064 ) + =================================================== + |S| = 0.30680E-01 + pressure = 0.343E-03 au + = 0.101E+00 Mbar + = 0.101E+02 GPa + = 0.997E+05 atm + + + dE/da = -0.00321 + dE/db = 0.00462 + dE/dc = -0.00292 + dE/dalpha = 0.16589 + dE/dbeta = -0.07314 + dE/dgamma = 0.09510 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224852E+00 + main loop : 0.557166E+01 + epilogue : 0.370822E-01 + total : 0.583360E+01 + cputime/step: 0.139292E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.328448E-01 0.821120E-02 + dot products : 0.351138E+00 0.877846E-01 + geodesic : 0.458853E-01 0.114713E-01 + ffm_dgemm : 0.137320E-01 0.343299E-02 + fmf_dgemm : 0.418372E-01 0.104593E-01 + m_diagonalize : 0.238824E-02 0.597060E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141082E-01 0.352705E-02 + local pseudopotentials : 0.437021E-02 0.109255E-02 + non-local pseudopotentials : 0.574105E+00 0.143526E+00 + hartree potentials : 0.661373E-03 0.165343E-03 + ion-ion interaction : 0.124339E+01 0.310848E+00 + structure factors : 0.310965E-01 0.777411E-02 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.454359E-01 0.113590E-01 + queue fft : 0.188919E+00 0.472298E-01 + queue fft (serial) : 0.100572E+00 0.251431E-01 + queue fft (message passing): 0.718033E-01 0.179508E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:52 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 117 -208.52438374 -3.3D-03 0.16589 0.04097 0.00045 0.00123 8677.1 + ok ok + + Forcing step in negative mode 1 eval=-3.8D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973807404716 48.00000000000001 2.6192595284157960E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.138 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.411 0.771 9.611 > + reciprocal: b1=< 0.935 0.000 0.137 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.461 beta= 98.227 gamma= 88.821 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64271001 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085011177E+03 -0.10464E-03 0.17369E-01 + 20 -0.2085013074E+03 -0.12925E-05 0.43405E-05 + 30 -0.2085013102E+03 -0.38549E-07 0.67611E-07 + 40 -0.2085013103E+03 -0.15154E-08 0.32546E-08 + 50 -0.2085013103E+03 -0.90218E-09 0.42928E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085013103E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2422613798E+02 ( 0.50471E+00/electron) + hartree energy : 0.4596276431E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5250223179E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2021454787E+03 ( -0.96260E+01/ion) + + kinetic (planewave) : 0.1474215467E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1439894929E+03 ( -0.29998E+01/electron) + V_nl (planewave) : -0.3248417984E+01 ( -0.67675E-01/electron) + V_Coul (planewave) : 0.9192552863E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6788302648E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8356675905E+00 + + orbital energies: + 0.7050662E+00 ( 19.186eV) + 0.6101817E+00 ( 16.604eV) + 0.5780981E+00 ( 15.731eV) + 0.5636896E+00 ( 15.339eV) + 0.5593723E+00 ( 15.221eV) + 0.5458538E+00 ( 14.854eV) + 0.5446997E+00 ( 14.822eV) + 0.5445989E+00 ( 14.819eV) + 0.5312284E+00 ( 14.456eV) + 0.5154911E+00 ( 14.027eV) + 0.5069417E+00 ( 13.795eV) + 0.4950394E+00 ( 13.471eV) + 0.4709848E+00 ( 12.816eV) + 0.4663730E+00 ( 12.691eV) + 0.4642679E+00 ( 12.633eV) + 0.4325367E+00 ( 11.770eV) + 0.4245707E+00 ( 11.553eV) + 0.4218717E+00 ( 11.480eV) + 0.4029058E+00 ( 10.964eV) + 0.3902957E+00 ( 10.621eV) + 0.3620774E+00 ( 9.853eV) + 0.3544283E+00 ( 9.645eV) + 0.3400426E+00 ( 9.253eV) + 0.3282774E+00 ( 8.933eV) + 0.3206285E+00 ( 8.725eV) + 0.3199429E+00 ( 8.706eV) + 0.3172241E+00 ( 8.632eV) + 0.2997272E+00 ( 8.156eV) + 0.2739508E+00 ( 7.455eV) + 0.2350655E+00 ( 6.397eV) + 0.2097220E+00 ( 5.707eV) + 0.2038779E+00 ( 5.548eV) + 0.1836911E+00 ( 4.999eV) + 0.1823268E+00 ( 4.961eV) + 0.1674302E+00 ( 4.556eV) + 0.1550264E+00 ( 4.219eV) + -0.5619581E-01 ( -1.529eV) + -0.9131045E-01 ( -2.485eV) + -0.1147701E+00 ( -3.123eV) + -0.1278720E+00 ( -3.480eV) + -0.1360653E+00 ( -3.703eV) + -0.1429267E+00 ( -3.889eV) + -0.1738784E+00 ( -4.732eV) + -0.2271686E+00 ( -6.182eV) + -0.2522958E+00 ( -6.865eV) + -0.2837000E+00 ( -7.720eV) + -0.3096264E+00 ( -8.425eV) + -0.3986277E+00 ( -10.847eV) + + Total PSPW energy : -0.2085013103E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305871E+01 + main loop : 0.151986E+02 + epilogue : 0.373878E-01 + total : 0.182947E+02 + cputime/step: 0.158319E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120990E+00 0.126032E-02 + dot products : 0.292592E+01 0.304783E-01 + geodesic : 0.281624E+01 0.293359E-01 + ffm_dgemm : 0.485735E+00 0.505974E-02 + fmf_dgemm : 0.217268E+01 0.226320E-01 + m_diagonalize : 0.478652E-01 0.498595E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.337925E+00 0.352005E-02 + local pseudopotentials : 0.561953E-03 0.585367E-05 + non-local pseudopotentials : 0.386364E+01 0.402462E-01 + hartree potentials : 0.148833E-01 0.155034E-03 + ion-ion interaction : 0.147988E+01 0.154154E-01 + structure factors : 0.115979E+00 0.120811E-02 + phase factors : 0.679493E-04 0.707805E-06 + masking and packing : 0.425272E+00 0.442991E-02 + queue fft : 0.444731E+01 0.463262E-01 + queue fft (serial) : 0.241740E+01 0.251812E-01 + queue fft (message passing): 0.165152E+01 0.172033E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:11 2011 <<< + Line search: + step= 0.90 grad=-4.2D-03 hess= 3.3D-02 energy= -208.501310 mode=bracket + new step= 0.06 predicted energy= -208.524515 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995532062794 48.00000000000001 4.4679372059874822E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.380 0.697 9.621 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.964 c= 9.745 + alpha= 85.898 beta= 98.063 gamma= 88.898 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64198707 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085166229E+03 -0.94080E-04 0.15035E-01 + 20 -0.2085167916E+03 -0.11374E-05 0.38115E-05 + 30 -0.2085167940E+03 -0.33153E-07 0.57715E-07 + 40 -0.2085167941E+03 -0.13219E-08 0.26667E-08 + 50 -0.2085167941E+03 -0.90037E-09 0.37104E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085167941E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2414704362E+02 ( 0.50306E+00/electron) + hartree energy : 0.4602895529E+02 ( 0.95894E+00/electron) + exc-corr energy : -0.5250289388E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020163735E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474518074E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442086886E+03 ( -0.30043E+01/electron) + V_nl (planewave) : -0.3269600848E+01 ( -0.68117E-01/electron) + V_Coul (planewave) : 0.9205791058E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788438497E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362377237E+00 + + orbital energies: + 0.7052000E+00 ( 19.190eV) + 0.6110598E+00 ( 16.628eV) + 0.5776477E+00 ( 15.719eV) + 0.5628656E+00 ( 15.316eV) + 0.5567796E+00 ( 15.151eV) + 0.5466872E+00 ( 14.876eV) + 0.5420543E+00 ( 14.750eV) + 0.5417516E+00 ( 14.742eV) + 0.5289251E+00 ( 14.393eV) + 0.5145820E+00 ( 14.003eV) + 0.5054559E+00 ( 13.754eV) + 0.4962439E+00 ( 13.504eV) + 0.4708263E+00 ( 12.812eV) + 0.4645053E+00 ( 12.640eV) + 0.4639711E+00 ( 12.625eV) + 0.4304571E+00 ( 11.713eV) + 0.4249109E+00 ( 11.563eV) + 0.4190736E+00 ( 11.404eV) + 0.4024256E+00 ( 10.951eV) + 0.3884512E+00 ( 10.570eV) + 0.3610333E+00 ( 9.824eV) + 0.3536224E+00 ( 9.623eV) + 0.3409173E+00 ( 9.277eV) + 0.3266207E+00 ( 8.888eV) + 0.3206326E+00 ( 8.725eV) + 0.3198955E+00 ( 8.705eV) + 0.3159926E+00 ( 8.599eV) + 0.2991987E+00 ( 8.142eV) + 0.2730247E+00 ( 7.429eV) + 0.2339778E+00 ( 6.367eV) + 0.2111644E+00 ( 5.746eV) + 0.2031090E+00 ( 5.527eV) + 0.1846967E+00 ( 5.026eV) + 0.1820663E+00 ( 4.954eV) + 0.1658202E+00 ( 4.512eV) + 0.1527912E+00 ( 4.158eV) + -0.5852162E-01 ( -1.592eV) + -0.9331968E-01 ( -2.539eV) + -0.1146652E+00 ( -3.120eV) + -0.1276542E+00 ( -3.474eV) + -0.1369852E+00 ( -3.728eV) + -0.1422282E+00 ( -3.870eV) + -0.1750284E+00 ( -4.763eV) + -0.2279591E+00 ( -6.203eV) + -0.2522296E+00 ( -6.864eV) + -0.2841159E+00 ( -7.731eV) + -0.3130285E+00 ( -8.518eV) + -0.3991799E+00 ( -10.862eV) + + Total PSPW energy : -0.2085167941E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306290E+01 + main loop : 0.146189E+02 + epilogue : 0.367711E-01 + total : 0.177186E+02 + cputime/step: 0.157193E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115224E+00 0.123897E-02 + dot products : 0.278067E+01 0.298996E-01 + geodesic : 0.266070E+01 0.286097E-01 + ffm_dgemm : 0.482381E+00 0.518689E-02 + fmf_dgemm : 0.206326E+01 0.221856E-01 + m_diagonalize : 0.480096E-01 0.516233E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327419E+00 0.352063E-02 + local pseudopotentials : 0.562906E-03 0.605276E-05 + non-local pseudopotentials : 0.363118E+01 0.390449E-01 + hartree potentials : 0.143409E-01 0.154203E-03 + ion-ion interaction : 0.147904E+01 0.159037E-01 + structure factors : 0.114821E+00 0.123464E-02 + phase factors : 0.631809E-04 0.679365E-06 + masking and packing : 0.406404E+00 0.436993E-02 + queue fft : 0.428805E+01 0.461081E-01 + queue fft (serial) : 0.233782E+01 0.251378E-01 + queue fft (message passing): 0.158936E+01 0.170899E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.379 0.693 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.923 beta= 98.054 gamma= 88.902 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64194738 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204428E+03 -0.38666E-06 0.51524E-04 + 20 -0.2085204434E+03 -0.47625E-08 0.14511E-07 + 30 -0.2085204434E+03 -0.92685E-09 0.13360E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204434E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414226907E+02 ( 0.50296E+00/electron) + hartree energy : 0.4603534211E+02 ( 0.95907E+00/electron) + exc-corr energy : -0.5250357401E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020091069E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474619757E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442293062E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3275774067E+01 ( -0.68245E-01/electron) + V_Coul (planewave) : 0.9207068422E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788531056E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362813942E+00 + + orbital energies: + 0.7052193E+00 ( 19.190eV) + 0.6111353E+00 ( 16.630eV) + 0.5776325E+00 ( 15.718eV) + 0.5629402E+00 ( 15.319eV) + 0.5567400E+00 ( 15.150eV) + 0.5467156E+00 ( 14.877eV) + 0.5417228E+00 ( 14.741eV) + 0.5416106E+00 ( 14.738eV) + 0.5288106E+00 ( 14.390eV) + 0.5145749E+00 ( 14.002eV) + 0.5053792E+00 ( 13.752eV) + 0.4962959E+00 ( 13.505eV) + 0.4707316E+00 ( 12.809eV) + 0.4645382E+00 ( 12.641eV) + 0.4638238E+00 ( 12.621eV) + 0.4303658E+00 ( 11.711eV) + 0.4250160E+00 ( 11.565eV) + 0.4188936E+00 ( 11.399eV) + 0.4022816E+00 ( 10.947eV) + 0.3882049E+00 ( 10.564eV) + 0.3609081E+00 ( 9.821eV) + 0.3534127E+00 ( 9.617eV) + 0.3409719E+00 ( 9.278eV) + 0.3264711E+00 ( 8.884eV) + 0.3206156E+00 ( 8.724eV) + 0.3198964E+00 ( 8.705eV) + 0.3159208E+00 ( 8.597eV) + 0.2991452E+00 ( 8.140eV) + 0.2729991E+00 ( 7.429eV) + 0.2338850E+00 ( 6.364eV) + 0.2112551E+00 ( 5.749eV) + 0.2030988E+00 ( 5.527eV) + 0.1847274E+00 ( 5.027eV) + 0.1820365E+00 ( 4.954eV) + 0.1656745E+00 ( 4.508eV) + 0.1526972E+00 ( 4.155eV) + -0.5858983E-01 ( -1.594eV) + -0.9339510E-01 ( -2.541eV) + -0.1146322E+00 ( -3.119eV) + -0.1276588E+00 ( -3.474eV) + -0.1370088E+00 ( -3.728eV) + -0.1421742E+00 ( -3.869eV) + -0.1750521E+00 ( -4.763eV) + -0.2279827E+00 ( -6.204eV) + -0.2522251E+00 ( -6.863eV) + -0.2841094E+00 ( -7.731eV) + -0.3131972E+00 ( -8.523eV) + -0.3991879E+00 ( -10.863eV) + + Total PSPW energy : -0.2085204434E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304734E+01 + main loop : 0.919756E+01 + epilogue : 0.374699E-01 + total : 0.122824E+02 + cputime/step: 0.167228E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.695894E-01 0.126526E-02 + dot products : 0.183219E+01 0.333125E-01 + geodesic : 0.167707E+01 0.304922E-01 + ffm_dgemm : 0.288917E+00 0.525304E-02 + fmf_dgemm : 0.128012E+01 0.232749E-01 + m_diagonalize : 0.288005E-01 0.523645E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193993E+00 0.352714E-02 + local pseudopotentials : 0.560999E-03 0.102000E-04 + non-local pseudopotentials : 0.242178E+01 0.440323E-01 + hartree potentials : 0.914073E-02 0.166195E-03 + ion-ion interaction : 0.887894E+00 0.161435E-01 + structure factors : 0.704110E-01 0.128020E-02 + phase factors : 0.641346E-04 0.116608E-05 + masking and packing : 0.250512E+00 0.455476E-02 + queue fft : 0.259366E+01 0.471574E-01 + queue fft (serial) : 0.138216E+01 0.251303E-01 + queue fft (message passing): 0.987293E+00 0.179508E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.128 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.690 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.939 beta= 98.047 gamma= 88.905 + omega= 709.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1623 waves 1623 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64192098 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085243173E+03 -0.27999E-06 0.27322E-04 + 20 -0.2085243178E+03 -0.46318E-08 0.16762E-07 + 30 -0.2085243178E+03 -0.91977E-09 0.32319E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085243178E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2413938077E+02 ( 0.50290E+00/electron) + hartree energy : 0.4604144313E+02 ( 0.95920E+00/electron) + exc-corr energy : -0.5250433915E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020042633E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474726904E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1442473930E+03 ( -0.30052E+01/electron) + V_nl (planewave) : -0.3282455921E+01 ( -0.68384E-01/electron) + V_Coul (planewave) : 0.9208288626E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6788634705E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8363128746E+00 + + orbital energies: + 0.7052017E+00 ( 19.190eV) + 0.6111978E+00 ( 16.632eV) + 0.5777712E+00 ( 15.722eV) + 0.5629420E+00 ( 15.319eV) + 0.5567476E+00 ( 15.150eV) + 0.5467562E+00 ( 14.878eV) + 0.5416922E+00 ( 14.740eV) + 0.5412363E+00 ( 14.728eV) + 0.5285818E+00 ( 14.384eV) + 0.5146321E+00 ( 14.004eV) + 0.5052873E+00 ( 13.750eV) + 0.4963421E+00 ( 13.506eV) + 0.4707845E+00 ( 12.811eV) + 0.4645472E+00 ( 12.641eV) + 0.4635443E+00 ( 12.614eV) + 0.4302449E+00 ( 11.708eV) + 0.4249316E+00 ( 11.563eV) + 0.4188208E+00 ( 11.397eV) + 0.4022831E+00 ( 10.947eV) + 0.3879073E+00 ( 10.556eV) + 0.3607902E+00 ( 9.818eV) + 0.3533569E+00 ( 9.615eV) + 0.3410446E+00 ( 9.280eV) + 0.3265326E+00 ( 8.885eV) + 0.3205804E+00 ( 8.724eV) + 0.3199332E+00 ( 8.706eV) + 0.3157914E+00 ( 8.593eV) + 0.2991415E+00 ( 8.140eV) + 0.2729580E+00 ( 7.428eV) + 0.2338569E+00 ( 6.364eV) + 0.2113256E+00 ( 5.751eV) + 0.2030785E+00 ( 5.526eV) + 0.1847715E+00 ( 5.028eV) + 0.1820738E+00 ( 4.955eV) + 0.1655423E+00 ( 4.505eV) + 0.1526848E+00 ( 4.155eV) + -0.5861130E-01 ( -1.595eV) + -0.9351749E-01 ( -2.545eV) + -0.1145645E+00 ( -3.117eV) + -0.1276526E+00 ( -3.474eV) + -0.1369903E+00 ( -3.728eV) + -0.1421427E+00 ( -3.868eV) + -0.1750383E+00 ( -4.763eV) + -0.2279848E+00 ( -6.204eV) + -0.2522028E+00 ( -6.863eV) + -0.2840952E+00 ( -7.731eV) + -0.3132516E+00 ( -8.524eV) + -0.3991724E+00 ( -10.862eV) + + Total PSPW energy : -0.2085243178E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304826E+01 + main loop : 0.924524E+01 + epilogue : 0.371809E-01 + total : 0.123307E+02 + cputime/step: 0.156699E+00 ( 59 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.735524E-01 0.124665E-02 + dot products : 0.176858E+01 0.299760E-01 + geodesic : 0.160981E+01 0.272849E-01 + ffm_dgemm : 0.298165E+00 0.505364E-02 + fmf_dgemm : 0.129363E+01 0.219259E-01 + m_diagonalize : 0.299025E-01 0.506821E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207957E+00 0.352469E-02 + local pseudopotentials : 0.571012E-03 0.967818E-05 + non-local pseudopotentials : 0.237096E+01 0.401858E-01 + hartree potentials : 0.937176E-02 0.158843E-03 + ion-ion interaction : 0.888756E+00 0.150637E-01 + structure factors : 0.717325E-01 0.121581E-02 + phase factors : 0.681877E-04 0.115572E-05 + masking and packing : 0.264176E+00 0.447756E-02 + queue fft : 0.272536E+01 0.461926E-01 + queue fft (serial) : 0.147399E+01 0.249830E-01 + queue fft (message passing): 0.101858E+01 0.172641E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995484771055 48.00000000000000 4.5152289445127280E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.379 0.693 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.923 beta= 98.054 gamma= 88.902 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64194738 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204434E+03 -0.22988E-06 0.26459E-04 + 20 -0.2085204439E+03 -0.35117E-08 0.13053E-07 + 30 -0.2085204439E+03 -0.90088E-09 0.17627E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204439E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414222854E+02 ( 0.50296E+00/electron) + hartree energy : 0.4603523027E+02 ( 0.95907E+00/electron) + exc-corr energy : -0.5250356805E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020091770E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474619780E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442290734E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3275833633E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9207046053E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788530294E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362816716E+00 + + orbital energies: + 0.7052224E+00 ( 19.190eV) + 0.6111325E+00 ( 16.630eV) + 0.5776328E+00 ( 15.718eV) + 0.5629401E+00 ( 15.319eV) + 0.5567400E+00 ( 15.150eV) + 0.5467158E+00 ( 14.877eV) + 0.5417210E+00 ( 14.741eV) + 0.5416089E+00 ( 14.738eV) + 0.5288106E+00 ( 14.390eV) + 0.5145770E+00 ( 14.002eV) + 0.5053799E+00 ( 13.752eV) + 0.4962952E+00 ( 13.505eV) + 0.4707349E+00 ( 12.809eV) + 0.4645370E+00 ( 12.641eV) + 0.4638240E+00 ( 12.621eV) + 0.4303644E+00 ( 11.711eV) + 0.4250120E+00 ( 11.565eV) + 0.4188934E+00 ( 11.399eV) + 0.4022819E+00 ( 10.947eV) + 0.3882047E+00 ( 10.564eV) + 0.3609071E+00 ( 9.821eV) + 0.3534125E+00 ( 9.617eV) + 0.3409725E+00 ( 9.278eV) + 0.3264711E+00 ( 8.884eV) + 0.3206159E+00 ( 8.724eV) + 0.3198949E+00 ( 8.705eV) + 0.3159193E+00 ( 8.597eV) + 0.2991462E+00 ( 8.140eV) + 0.2729967E+00 ( 7.429eV) + 0.2338858E+00 ( 6.364eV) + 0.2112549E+00 ( 5.749eV) + 0.2030976E+00 ( 5.527eV) + 0.1847256E+00 ( 5.027eV) + 0.1820363E+00 ( 4.953eV) + 0.1656720E+00 ( 4.508eV) + 0.1526971E+00 ( 4.155eV) + -0.5858896E-01 ( -1.594eV) + -0.9339511E-01 ( -2.541eV) + -0.1146329E+00 ( -3.119eV) + -0.1276579E+00 ( -3.474eV) + -0.1370099E+00 ( -3.728eV) + -0.1421733E+00 ( -3.869eV) + -0.1750552E+00 ( -4.764eV) + -0.2279847E+00 ( -6.204eV) + -0.2522232E+00 ( -6.863eV) + -0.2841131E+00 ( -7.731eV) + -0.3131967E+00 ( -8.523eV) + -0.3991886E+00 ( -10.863eV) + + Total PSPW energy : -0.2085204439E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305892E+01 + main loop : 0.885306E+01 + epilogue : 0.363040E-01 + total : 0.119483E+02 + cputime/step: 0.160965E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.689220E-01 0.125313E-02 + dot products : 0.167363E+01 0.304297E-01 + geodesic : 0.151045E+01 0.274627E-01 + ffm_dgemm : 0.286064E+00 0.520117E-02 + fmf_dgemm : 0.126270E+01 0.229582E-01 + m_diagonalize : 0.289464E-01 0.526298E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193898E+00 0.352542E-02 + local pseudopotentials : 0.553846E-03 0.100699E-04 + non-local pseudopotentials : 0.230643E+01 0.419352E-01 + hartree potentials : 0.892353E-02 0.162246E-03 + ion-ion interaction : 0.887701E+00 0.161400E-01 + structure factors : 0.692613E-01 0.125930E-02 + phase factors : 0.619888E-04 0.112707E-05 + masking and packing : 0.248741E+00 0.452257E-02 + queue fft : 0.256215E+01 0.465845E-01 + queue fft (serial) : 0.137832E+01 0.250604E-01 + queue fft (message passing): 0.963778E+00 0.175232E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.379 0.693 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.923 beta= 98.054 gamma= 88.902 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64194738 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204447E+03 -0.59957E-09 0.10647E-06 + 20 -0.2085204447E+03 -0.40249E-09 0.21998E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204447E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414223133E+02 ( 0.50296E+00/electron) + hartree energy : 0.4603509131E+02 ( 0.95906E+00/electron) + exc-corr energy : -0.5250355908E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020093172E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474619269E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442287750E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3275811755E+01 ( -0.68246E-01/electron) + V_Coul (planewave) : 0.9207018262E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788529150E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362815960E+00 + + orbital energies: + 0.7052222E+00 ( 19.190eV) + 0.6111271E+00 ( 16.630eV) + 0.5776347E+00 ( 15.718eV) + 0.5629397E+00 ( 15.318eV) + 0.5567393E+00 ( 15.150eV) + 0.5467153E+00 ( 14.877eV) + 0.5417184E+00 ( 14.741eV) + 0.5416054E+00 ( 14.738eV) + 0.5288123E+00 ( 14.390eV) + 0.5145824E+00 ( 14.003eV) + 0.5053825E+00 ( 13.752eV) + 0.4962948E+00 ( 13.505eV) + 0.4707419E+00 ( 12.810eV) + 0.4645362E+00 ( 12.641eV) + 0.4638264E+00 ( 12.621eV) + 0.4303632E+00 ( 11.711eV) + 0.4250064E+00 ( 11.565eV) + 0.4188933E+00 ( 11.399eV) + 0.4022817E+00 ( 10.947eV) + 0.3882056E+00 ( 10.564eV) + 0.3609066E+00 ( 9.821eV) + 0.3534137E+00 ( 9.617eV) + 0.3409745E+00 ( 9.278eV) + 0.3264713E+00 ( 8.884eV) + 0.3206182E+00 ( 8.725eV) + 0.3198928E+00 ( 8.705eV) + 0.3159178E+00 ( 8.597eV) + 0.2991486E+00 ( 8.140eV) + 0.2729924E+00 ( 7.429eV) + 0.2338871E+00 ( 6.364eV) + 0.2112561E+00 ( 5.749eV) + 0.2030978E+00 ( 5.527eV) + 0.1847218E+00 ( 5.027eV) + 0.1820378E+00 ( 4.954eV) + 0.1656693E+00 ( 4.508eV) + 0.1526985E+00 ( 4.155eV) + -0.5858520E-01 ( -1.594eV) + -0.9339555E-01 ( -2.541eV) + -0.1146319E+00 ( -3.119eV) + -0.1276569E+00 ( -3.474eV) + -0.1370098E+00 ( -3.728eV) + -0.1421717E+00 ( -3.869eV) + -0.1750584E+00 ( -4.764eV) + -0.2279869E+00 ( -6.204eV) + -0.2522194E+00 ( -6.863eV) + -0.2841180E+00 ( -7.731eV) + -0.3131955E+00 ( -8.523eV) + -0.3991883E+00 ( -10.863eV) + + Total PSPW energy : -0.2085204447E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222815E+00 + main loop : 0.457088E+01 + epilogue : 0.372841E-01 + total : 0.483098E+01 + cputime/step: 0.169292E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.352759E-01 0.130652E-02 + dot products : 0.835676E+00 0.309510E-01 + geodesic : 0.717688E+00 0.265810E-01 + ffm_dgemm : 0.131474E+00 0.486941E-02 + fmf_dgemm : 0.574815E+00 0.212894E-01 + m_diagonalize : 0.136256E-01 0.504653E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.951838E-01 0.352533E-02 + local pseudopotentials : 0.550032E-03 0.203715E-04 + non-local pseudopotentials : 0.118399E+01 0.438517E-01 + hartree potentials : 0.425410E-02 0.157559E-03 + ion-ion interaction : 0.592097E+00 0.219295E-01 + structure factors : 0.410256E-01 0.151947E-02 + phase factors : 0.641346E-04 0.237536E-05 + masking and packing : 0.127386E+00 0.471800E-02 + queue fft : 0.125703E+01 0.465567E-01 + queue fft (serial) : 0.676457E+00 0.250540E-01 + queue fft (message passing): 0.472849E+00 0.175129E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:10 2011 <<< +warning: line search wanted E= -208.524515 found E= -208.516794 Giving up search, set alpha= 0.01 + + -------- + Step 118 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.97725228 5.48600483 3.02902166 + 2 Si 14.0000 4.36509678 6.29953913 6.59282161 + 3 Si 14.0000 1.96847213 10.00165106 3.34373424 + 4 Si 14.0000 3.37387693 1.78389290 6.27810903 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.24734018 9.13496135 8.75293464 + 7 Mg 12.0000 4.09500888 2.65058261 0.86890863 + 8 O 8.0000 0.09884031 8.30572962 1.65973911 + 9 O 8.0000 5.24350875 3.47981434 7.96210416 + 10 O 8.0000 3.44915843 7.26089542 3.48777372 + 11 O 8.0000 1.89319063 4.52464854 6.13406954 + 12 O 8.0000 0.58727102 5.81244721 9.54788242 + 13 O 8.0000 4.75507803 5.97309674 0.07396085 + 14 O 8.0000 1.26907675 2.10627628 2.34138316 + 15 O 8.0000 4.07327231 9.67926767 7.28046011 + 16 O 8.0000 4.60178231 11.31144030 3.58685935 + 17 O 8.0000 0.74056674 0.47410366 6.03498391 + 18 O 8.0000 0.13308808 7.69100923 5.65019356 + 19 O 8.0000 5.20926098 4.09453473 3.97164971 + 20 H 1.0000 5.60724728 9.21521804 4.86971425 + 21 H 1.0000 -0.26489822 2.57032591 4.75212901 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.692 9.622 > + a= 6.722 b= 10.965 c= 9.745 + alpha= 85.927 beta= 98.052 gamma= 88.903 + omega= 709.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.965 0.000 > + a3=< -1.378 0.692 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.965 c= 9.745 + alpha= 85.927 beta= 98.052 gamma= 88.903 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64194077 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204096E+03 -0.69836E-08 0.13878E-05 + 20 -0.2085204096E+03 -0.71280E-09 0.20010E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085204096E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414156988E+02 ( 0.50295E+00/electron) + hartree energy : 0.4603581703E+02 ( 0.95908E+00/electron) + exc-corr energy : -0.5250355275E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020078960E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474618836E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442308923E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3275769302E+01 ( -0.68245E-01/electron) + V_Coul (planewave) : 0.9207163407E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6788528627E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362860335E+00 + + orbital energies: + 0.7052219E+00 ( 19.190eV) + 0.6111415E+00 ( 16.630eV) + 0.5776270E+00 ( 15.718eV) + 0.5629367E+00 ( 15.318eV) + 0.5567317E+00 ( 15.150eV) + 0.5467227E+00 ( 14.877eV) + 0.5417005E+00 ( 14.741eV) + 0.5415890E+00 ( 14.738eV) + 0.5287888E+00 ( 14.389eV) + 0.5145652E+00 ( 14.002eV) + 0.5053642E+00 ( 13.752eV) + 0.4963037E+00 ( 13.505eV) + 0.4707332E+00 ( 12.809eV) + 0.4645355E+00 ( 12.641eV) + 0.4638033E+00 ( 12.621eV) + 0.4303472E+00 ( 11.710eV) + 0.4250230E+00 ( 11.566eV) + 0.4188732E+00 ( 11.398eV) + 0.4022783E+00 ( 10.947eV) + 0.3881873E+00 ( 10.563eV) + 0.3608995E+00 ( 9.821eV) + 0.3534093E+00 ( 9.617eV) + 0.3409790E+00 ( 9.279eV) + 0.3264568E+00 ( 8.883eV) + 0.3206177E+00 ( 8.725eV) + 0.3198940E+00 ( 8.705eV) + 0.3159079E+00 ( 8.596eV) + 0.2991397E+00 ( 8.140eV) + 0.2729946E+00 ( 7.429eV) + 0.2338751E+00 ( 6.364eV) + 0.2112684E+00 ( 5.749eV) + 0.2030918E+00 ( 5.526eV) + 0.1847364E+00 ( 5.027eV) + 0.1820331E+00 ( 4.953eV) + 0.1656601E+00 ( 4.508eV) + 0.1526746E+00 ( 4.155eV) + -0.5861254E-01 ( -1.595eV) + -0.9341516E-01 ( -2.542eV) + -0.1146323E+00 ( -3.119eV) + -0.1276587E+00 ( -3.474eV) + -0.1370190E+00 ( -3.729eV) + -0.1421691E+00 ( -3.869eV) + -0.1750647E+00 ( -4.764eV) + -0.2279913E+00 ( -6.204eV) + -0.2522253E+00 ( -6.863eV) + -0.2841146E+00 ( -7.731eV) + -0.3132300E+00 ( -8.523eV) + -0.3991944E+00 ( -10.863eV) + + Total PSPW energy : -0.2085204096E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00359 0.00113 0.00561 ) + 2 Si ( 0.00359 -0.00113 -0.00561 ) + 3 Si ( 0.00271 -0.00353 -0.00047 ) + 4 Si ( -0.00271 0.00353 0.00047 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00278 -0.00158 -0.00200 ) + 7 Mg ( 0.00278 0.00158 0.00200 ) + 8 O ( -0.00059 0.00218 -0.00632 ) + 9 O ( 0.00059 -0.00218 0.00632 ) + 10 O ( 0.00456 0.00111 -0.00877 ) + 11 O ( -0.00456 -0.00111 0.00877 ) + 12 O ( -0.00206 -0.00441 -0.00124 ) + 13 O ( 0.00206 0.00441 0.00124 ) + 14 O ( -0.00210 0.00146 -0.00120 ) + 15 O ( 0.00210 -0.00146 0.00120 ) + 16 O ( -0.00231 -0.00577 0.00087 ) + 17 O ( 0.00231 0.00577 -0.00087 ) + 18 O ( -0.00447 -0.00184 -0.00945 ) + 19 O ( 0.00447 0.00184 0.00945 ) + 20 H ( -0.00188 0.00205 0.00061 ) + 21 H ( 0.00188 -0.00205 -0.00061 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.288895E-01 + |F|/nion = 0.137569E-02 + max|Fatom|= 0.106148E-01 ( 0.546eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00326 -0.00629 0.00712 ) + ( -0.01319 0.00454 -0.01753 ) + ( 0.01031 -0.01554 0.00058 ) + =================================================== + |S| = 0.30844E-01 + pressure = 0.621E-03 au + = 0.183E+00 Mbar + = 0.183E+02 GPa + = 0.180E+06 atm + + + dE/da = -0.00352 + dE/db = 0.00454 + dE/dc = -0.00168 + dE/dalpha = 0.17217 + dE/dbeta = -0.06951 + dE/dgamma = 0.09343 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304660E+01 + main loop : 0.100564E+02 + epilogue : 0.373099E-01 + total : 0.131403E+02 + cputime/step: 0.295776E+00 ( 34 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.694203E-01 0.204177E-02 + dot products : 0.124031E+01 0.364797E-01 + geodesic : 0.971377E+00 0.285699E-01 + ffm_dgemm : 0.176288E+00 0.518494E-02 + fmf_dgemm : 0.756419E+00 0.222476E-01 + m_diagonalize : 0.184455E-01 0.542514E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122639E+00 0.360703E-02 + local pseudopotentials : 0.422883E-02 0.124377E-03 + non-local pseudopotentials : 0.170560E+01 0.501648E-01 + hartree potentials : 0.533438E-02 0.156893E-03 + ion-ion interaction : 0.154052E+01 0.453094E-01 + structure factors : 0.592113E-01 0.174151E-02 + phase factors : 0.619888E-04 0.182320E-05 + masking and packing : 0.170008E+00 0.500024E-02 + queue fft : 0.154076E+01 0.453163E-01 + queue fft (serial) : 0.853948E+00 0.251161E-01 + queue fft (message passing): 0.560355E+00 0.164810E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 118 -208.52040961 4.0D-03 0.17217 0.04134 0.00001 0.00007 8767.7 + ok ok + + Forcing step in negative mode 1 eval=-1.5D+03 grad= 1.3D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995896258152 47.99999999999999 4.1037418483824695E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.132 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.392 0.698 9.619 > + reciprocal: b1=< 0.935 0.000 0.135 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.724 b= 10.963 c= 9.745 + alpha= 85.891 beta= 98.128 gamma= 88.874 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64218983 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085162635E+03 -0.27888E-04 0.51881E-02 + 20 -0.2085163099E+03 -0.32022E-06 0.10148E-05 + 30 -0.2085163105E+03 -0.10253E-07 0.16601E-07 + 40 -0.2085163106E+03 -0.99573E-09 0.60703E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085163106E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2414294662E+02 ( 0.50298E+00/electron) + hartree energy : 0.4600838886E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5250461953E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020326702E+03 ( -0.96206E+01/ion) + + kinetic (planewave) : 0.1474557534E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441727037E+03 ( -0.30036E+01/electron) + V_nl (planewave) : -0.3270459337E+01 ( -0.68135E-01/electron) + V_Coul (planewave) : 0.9201677772E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6788642143E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362698907E+00 + + orbital energies: + 0.7061111E+00 ( 19.214eV) + 0.6097278E+00 ( 16.592eV) + 0.5764722E+00 ( 15.687eV) + 0.5629229E+00 ( 15.318eV) + 0.5580028E+00 ( 15.184eV) + 0.5462244E+00 ( 14.864eV) + 0.5420251E+00 ( 14.749eV) + 0.5420237E+00 ( 14.749eV) + 0.5295042E+00 ( 14.409eV) + 0.5135473E+00 ( 13.974eV) + 0.5058619E+00 ( 13.765eV) + 0.4968608E+00 ( 13.520eV) + 0.4701259E+00 ( 12.793eV) + 0.4642593E+00 ( 12.633eV) + 0.4638669E+00 ( 12.623eV) + 0.4300193E+00 ( 11.702eV) + 0.4239146E+00 ( 11.535eV) + 0.4205488E+00 ( 11.444eV) + 0.4026984E+00 ( 10.958eV) + 0.3882103E+00 ( 10.564eV) + 0.3619488E+00 ( 9.849eV) + 0.3537332E+00 ( 9.626eV) + 0.3416033E+00 ( 9.296eV) + 0.3268047E+00 ( 8.893eV) + 0.3207825E+00 ( 8.729eV) + 0.3202319E+00 ( 8.714eV) + 0.3156333E+00 ( 8.589eV) + 0.2995512E+00 ( 8.151eV) + 0.2734892E+00 ( 7.442eV) + 0.2338840E+00 ( 6.364eV) + 0.2102335E+00 ( 5.721eV) + 0.2028661E+00 ( 5.520eV) + 0.1840721E+00 ( 5.009eV) + 0.1812554E+00 ( 4.932eV) + 0.1651584E+00 ( 4.494eV) + 0.1525053E+00 ( 4.150eV) + -0.5825421E-01 ( -1.585eV) + -0.9277137E-01 ( -2.524eV) + -0.1153441E+00 ( -3.139eV) + -0.1275131E+00 ( -3.470eV) + -0.1377818E+00 ( -3.749eV) + -0.1418398E+00 ( -3.860eV) + -0.1749289E+00 ( -4.760eV) + -0.2268939E+00 ( -6.174eV) + -0.2525927E+00 ( -6.873eV) + -0.2848194E+00 ( -7.750eV) + -0.3128983E+00 ( -8.514eV) + -0.3995693E+00 ( -10.873eV) + + Total PSPW energy : -0.2085163106E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306187E+01 + main loop : 0.129694E+02 + epilogue : 0.378470E-01 + total : 0.160691E+02 + cputime/step: 0.156258E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.103571E+00 0.124785E-02 + dot products : 0.250250E+01 0.301506E-01 + geodesic : 0.229723E+01 0.276775E-01 + ffm_dgemm : 0.440767E+00 0.531045E-02 + fmf_dgemm : 0.187451E+01 0.225845E-01 + m_diagonalize : 0.438240E-01 0.527999E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292536E+00 0.352453E-02 + local pseudopotentials : 0.562906E-03 0.678200E-05 + non-local pseudopotentials : 0.330446E+01 0.398128E-01 + hartree potentials : 0.131342E-01 0.158244E-03 + ion-ion interaction : 0.118362E+01 0.142605E-01 + structure factors : 0.979178E-01 0.117973E-02 + phase factors : 0.779629E-04 0.939312E-06 + masking and packing : 0.370759E+00 0.446697E-02 + queue fft : 0.386036E+01 0.465104E-01 + queue fft (serial) : 0.209142E+01 0.251979E-01 + queue fft (message passing): 0.144389E+01 0.173963E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:39 2011 <<< + Line search: + step= 0.50 grad=-2.0D-03 hess= 2.0D-02 energy= -208.516311 mode=bracket + new step= 0.05 predicted energy= -208.520460 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.380 0.693 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.964 c= 9.745 + alpha= 85.923 beta= 98.060 gamma= 88.900 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64196543 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085204609E+03 -0.25020E-04 0.42091E-02 + 20 -0.2085205032E+03 -0.28612E-06 0.93109E-06 + 30 -0.2085205038E+03 -0.88117E-08 0.14927E-07 + 40 -0.2085205038E+03 -0.86929E-09 0.54139E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085205038E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414160495E+02 ( 0.50295E+00/electron) + hartree energy : 0.4603334681E+02 ( 0.95903E+00/electron) + exc-corr energy : -0.5250375118E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020105333E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474624531E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442260490E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3275970290E+01 ( -0.68249E-01/electron) + V_Coul (planewave) : 0.9206669362E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788552253E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362864279E+00 + + orbital energies: + 0.7053129E+00 ( 19.193eV) + 0.6110036E+00 ( 16.626eV) + 0.5775114E+00 ( 15.715eV) + 0.5629426E+00 ( 15.319eV) + 0.5568511E+00 ( 15.153eV) + 0.5466720E+00 ( 14.876eV) + 0.5417093E+00 ( 14.741eV) + 0.5416338E+00 ( 14.739eV) + 0.5288633E+00 ( 14.391eV) + 0.5144672E+00 ( 13.999eV) + 0.5054157E+00 ( 13.753eV) + 0.4963628E+00 ( 13.507eV) + 0.4706602E+00 ( 12.807eV) + 0.4644726E+00 ( 12.639eV) + 0.4638425E+00 ( 12.622eV) + 0.4303109E+00 ( 11.709eV) + 0.4249183E+00 ( 11.563eV) + 0.4190366E+00 ( 11.403eV) + 0.4023077E+00 ( 10.947eV) + 0.3881727E+00 ( 10.563eV) + 0.3609932E+00 ( 9.823eV) + 0.3534210E+00 ( 9.617eV) + 0.3410414E+00 ( 9.280eV) + 0.3264844E+00 ( 8.884eV) + 0.3206274E+00 ( 8.725eV) + 0.3199307E+00 ( 8.706eV) + 0.3158856E+00 ( 8.596eV) + 0.2991786E+00 ( 8.141eV) + 0.2730412E+00 ( 7.430eV) + 0.2338745E+00 ( 6.364eV) + 0.2111671E+00 ( 5.746eV) + 0.2030652E+00 ( 5.526eV) + 0.1846698E+00 ( 5.025eV) + 0.1819605E+00 ( 4.951eV) + 0.1656014E+00 ( 4.506eV) + 0.1526618E+00 ( 4.154eV) + -0.5856891E-01 ( -1.594eV) + -0.9334638E-01 ( -2.540eV) + -0.1147065E+00 ( -3.121eV) + -0.1276354E+00 ( -3.473eV) + -0.1370908E+00 ( -3.730eV) + -0.1421342E+00 ( -3.868eV) + -0.1750462E+00 ( -4.763eV) + -0.2278788E+00 ( -6.201eV) + -0.2522609E+00 ( -6.864eV) + -0.2841791E+00 ( -7.733eV) + -0.3131941E+00 ( -8.523eV) + -0.3992272E+00 ( -10.864eV) + + Total PSPW energy : -0.2085205038E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304834E+01 + main loop : 0.135413E+02 + epilogue : 0.368841E-01 + total : 0.166265E+02 + cputime/step: 0.163148E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.103799E+00 0.125059E-02 + dot products : 0.271821E+01 0.327495E-01 + geodesic : 0.263389E+01 0.317337E-01 + ffm_dgemm : 0.442091E+00 0.532639E-02 + fmf_dgemm : 0.194914E+01 0.234836E-01 + m_diagonalize : 0.432837E-01 0.521490E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292303E+00 0.352173E-02 local pseudopotentials : 0.550032E-03 0.662689E-05 - non-local pseudopotentials : 0.271091E+01 0.326615E-01 - hartree potentials : 0.114336E-01 0.137754E-03 - ion-ion interaction : 0.118182E+01 0.142388E-01 - structure factors : 0.890367E-01 0.107273E-02 - phase factors : 0.619888E-04 0.746853E-06 - masking and packing : 0.423623E+00 0.510389E-02 - queue fft : 0.387020E+01 0.466289E-01 - queue fft (serial) : 0.210553E+01 0.253678E-01 - queue fft (message passing): 0.147042E+01 0.177159E-01 + non-local pseudopotentials : 0.349943E+01 0.421618E-01 + hartree potentials : 0.134373E-01 0.161895E-03 + ion-ion interaction : 0.118341E+01 0.142580E-01 + structure factors : 0.983083E-01 0.118444E-02 + phase factors : 0.617504E-04 0.743981E-06 + masking and packing : 0.365755E+00 0.440668E-02 + queue fft : 0.387056E+01 0.466333E-01 + queue fft (serial) : 0.208139E+01 0.250770E-01 + queue fft (message passing): 0.145804E+01 0.175668E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:50:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:34:56 2011 <<< -------- - Step 196 + Step 119 -------- @@ -249064,45 +173004,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.89417947 5.52833367 3.00287293 - 2 Si 14.0000 4.28301821 6.48023528 6.57761470 - 3 Si 14.0000 1.85656082 9.87667964 3.59568302 - 4 Si 14.0000 3.32063686 2.13188931 5.98480461 + 1 Si 14.0000 0.97653923 5.48639815 3.02938699 + 2 Si 14.0000 4.36464140 6.29994230 6.59222312 + 3 Si 14.0000 1.96829298 10.00090630 3.34359965 + 4 Si 14.0000 3.37288765 1.78543415 6.27801046 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.17055240 9.39081603 8.81230757 - 7 Mg 12.0000 4.00664528 2.61775292 0.76818006 - 8 O 8.0000 0.10454851 8.36959433 1.62138853 - 9 O 8.0000 5.07264917 3.63897462 7.95909910 - 10 O 8.0000 3.49784752 7.25352329 3.31367573 - 11 O 8.0000 1.67935015 4.75504566 6.26681190 - 12 O 8.0000 0.39611365 6.03998248 9.49285360 - 13 O 8.0000 4.78108403 5.96858647 0.08763403 - 14 O 8.0000 1.22996813 2.31595428 2.43139162 - 15 O 8.0000 3.94722955 9.69261468 7.14909601 - 16 O 8.0000 4.47089800 11.37249151 3.43720886 - 17 O 8.0000 0.70629968 0.63607745 6.14327877 - 18 O 8.0000 0.08577617 7.87672008 5.53280372 - 19 O 8.0000 5.09142151 4.13184888 4.04768391 - 20 H 1.0000 5.37945508 9.42103458 4.83511115 - 21 H 1.0000 -0.20225740 2.58753438 4.74537649 + 6 Mg 12.0000 1.24622803 9.13540401 8.75250082 + 7 Mg 12.0000 4.09495261 2.65093644 0.86910929 + 8 O 8.0000 0.09859565 8.30666562 1.65840677 + 9 O 8.0000 5.24258498 3.47967483 7.96320334 + 10 O 8.0000 3.44907956 7.26096812 3.48791465 + 11 O 8.0000 1.89210107 4.52537232 6.13369546 + 12 O 8.0000 0.58578022 5.81354268 9.54676855 + 13 O 8.0000 4.75540042 5.97279777 0.07484156 + 14 O 8.0000 1.26886878 2.10619768 2.34146554 + 15 O 8.0000 4.07231185 9.68014277 7.28014457 + 16 O 8.0000 4.60132354 11.31035028 3.58738391 + 17 O 8.0000 0.73985710 0.47599016 6.03422620 + 18 O 8.0000 0.13248188 7.69166344 5.64878665 + 19 O 8.0000 5.20869875 4.09467701 3.97282346 + 20 H 1.0000 5.60658278 9.21623586 4.86943051 + 21 H 1.0000 -0.26540215 2.57010459 4.75217960 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.701 0.097 0.000 > - a2=< 0.000 10.999 0.000 > - a3=< -1.524 0.912 9.580 > - a= 6.701 b= 10.999 c= 9.744 - alpha= 84.627 beta= 98.917 gamma= 89.173 - omega= 706.1 + a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.380 0.693 9.622 > + a= 6.722 b= 10.964 c= 9.745 + alpha= 85.923 beta= 98.060 gamma= 88.900 + omega= 709.0 reciprocal lattice vectors in a.u. - b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > + b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -249141,7 +173081,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:34:56 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -249201,20 +173141,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.701 0.097 0.000 > - a2=< 0.000 10.999 0.000 > - a3=< -1.524 0.912 9.580 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.701 b= 10.999 c= 9.744 - alpha= 84.627 beta= 98.917 gamma= 89.173 - omega= 706.1 + lattice: a1=< 6.721 0.129 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.380 0.693 9.622 > + reciprocal: b1=< 0.935 0.000 0.134 > + b2=< -0.011 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.722 b= 10.964 c= 9.745 + alpha= 85.923 beta= 98.060 gamma= 88.900 + omega= 709.0 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64032684 + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64196543 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -249229,82 +173169,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:05 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:34:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084997763E+03 -0.29483E-09 0.29681E-12 + 10 -0.2085205038E+03 -0.35330E-09 0.36669E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:34:57 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084997763E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452305391E+02 ( 0.51090E+00/electron) - hartree energy : 0.4672760816E+02 ( 0.97349E+00/electron) - exc-corr energy : -0.5249740671E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016787641E+03 ( -0.96038E+01/ion) + total energy : -0.2085205038E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2414160526E+02 ( 0.50295E+00/electron) + hartree energy : 0.4603334712E+02 ( 0.95903E+00/electron) + exc-corr energy : -0.5250375117E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020105333E+03 ( -0.96195E+01/ion) - kinetic (planewave) : 0.1473989792E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1452280731E+03 ( -0.30256E+01/electron) - V_nl (planewave) : -0.3222119676E+01 ( -0.67127E-01/electron) - V_Coul (planewave) : 0.9345521632E+02 ( 0.19470E+01/electron) - V_xc. (planewave) : -0.6788094885E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336280614E+00 + kinetic (planewave) : 0.1474624536E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442260490E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3275971105E+01 ( -0.68249E-01/electron) + V_Coul (planewave) : 0.9206669425E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6788552253E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8362864264E+00 orbital energies: - 0.7278275E+00 ( 19.805eV) - 0.6141873E+00 ( 16.713eV) - 0.5871668E+00 ( 15.978eV) - 0.5757330E+00 ( 15.667eV) - 0.5657708E+00 ( 15.396eV) - 0.5552708E+00 ( 15.110eV) - 0.5520948E+00 ( 15.023eV) - 0.5391028E+00 ( 14.670eV) - 0.5355126E+00 ( 14.572eV) - 0.5219722E+00 ( 14.204eV) - 0.5139748E+00 ( 13.986eV) - 0.4895294E+00 ( 13.321eV) - 0.4803008E+00 ( 13.070eV) - 0.4748595E+00 ( 12.922eV) - 0.4583437E+00 ( 12.472eV) - 0.4337794E+00 ( 11.804eV) - 0.4283037E+00 ( 11.655eV) - 0.4217245E+00 ( 11.476eV) - 0.4101584E+00 ( 11.161eV) - 0.3834729E+00 ( 10.435eV) - 0.3647607E+00 ( 9.926eV) - 0.3596624E+00 ( 9.787eV) - 0.3403864E+00 ( 9.262eV) - 0.3316775E+00 ( 9.025eV) - 0.3226113E+00 ( 8.779eV) - 0.3212248E+00 ( 8.741eV) - 0.3104196E+00 ( 8.447eV) - 0.3001499E+00 ( 8.168eV) - 0.2849213E+00 ( 7.753eV) - 0.2422272E+00 ( 6.591eV) - 0.2051469E+00 ( 5.582eV) - 0.1992977E+00 ( 5.423eV) - 0.1883485E+00 ( 5.125eV) - 0.1782871E+00 ( 4.851eV) - 0.1697849E+00 ( 4.620eV) - 0.1548607E+00 ( 4.214eV) - -0.4716231E-01 ( -1.283eV) - -0.8524209E-01 ( -2.320eV) - -0.1080370E+00 ( -2.940eV) - -0.1282160E+00 ( -3.489eV) - -0.1310438E+00 ( -3.566eV) - -0.1444501E+00 ( -3.931eV) - -0.1692327E+00 ( -4.605eV) - -0.2289782E+00 ( -6.231eV) - -0.2439123E+00 ( -6.637eV) - -0.2923959E+00 ( -7.957eV) - -0.3023493E+00 ( -8.227eV) - -0.4003062E+00 ( -10.893eV) + 0.7053129E+00 ( 19.193eV) + 0.6110036E+00 ( 16.626eV) + 0.5775115E+00 ( 15.715eV) + 0.5629426E+00 ( 15.319eV) + 0.5568511E+00 ( 15.153eV) + 0.5466719E+00 ( 14.876eV) + 0.5417093E+00 ( 14.741eV) + 0.5416338E+00 ( 14.739eV) + 0.5288633E+00 ( 14.391eV) + 0.5144672E+00 ( 13.999eV) + 0.5054157E+00 ( 13.753eV) + 0.4963628E+00 ( 13.507eV) + 0.4706602E+00 ( 12.807eV) + 0.4644726E+00 ( 12.639eV) + 0.4638425E+00 ( 12.622eV) + 0.4303109E+00 ( 11.709eV) + 0.4249184E+00 ( 11.563eV) + 0.4190366E+00 ( 11.403eV) + 0.4023077E+00 ( 10.947eV) + 0.3881727E+00 ( 10.563eV) + 0.3609932E+00 ( 9.823eV) + 0.3534210E+00 ( 9.617eV) + 0.3410414E+00 ( 9.280eV) + 0.3264844E+00 ( 8.884eV) + 0.3206274E+00 ( 8.725eV) + 0.3199307E+00 ( 8.706eV) + 0.3158856E+00 ( 8.596eV) + 0.2991786E+00 ( 8.141eV) + 0.2730412E+00 ( 7.430eV) + 0.2338745E+00 ( 6.364eV) + 0.2111671E+00 ( 5.746eV) + 0.2030652E+00 ( 5.526eV) + 0.1846697E+00 ( 5.025eV) + 0.1819605E+00 ( 4.951eV) + 0.1656015E+00 ( 4.506eV) + 0.1526618E+00 ( 4.154eV) + -0.5856889E-01 ( -1.594eV) + -0.9334643E-01 ( -2.540eV) + -0.1147065E+00 ( -3.121eV) + -0.1276355E+00 ( -3.473eV) + -0.1370908E+00 ( -3.730eV) + -0.1421342E+00 ( -3.868eV) + -0.1750462E+00 ( -4.763eV) + -0.2278788E+00 ( -6.201eV) + -0.2522609E+00 ( -6.864eV) + -0.2841791E+00 ( -7.733eV) + -0.3131941E+00 ( -8.523eV) + -0.3992272E+00 ( -10.864eV) - Total PSPW energy : -0.2084997763E+03 + Total PSPW energy : -0.2085205038E+03 === Spin Contamination === @@ -249340,32 +173280,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00332 0.00126 -0.00226 ) - 2 Si ( 0.00332 -0.00126 0.00226 ) - 3 Si ( 0.00455 0.00993 -0.00269 ) - 4 Si ( -0.00455 -0.00993 0.00269 ) + 1 Si ( -0.00370 0.00112 0.00525 ) + 2 Si ( 0.00370 -0.00112 -0.00525 ) + 3 Si ( 0.00260 -0.00317 -0.00034 ) + 4 Si ( -0.00260 0.00317 0.00034 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00343 -0.00003 0.00169 ) - 7 Mg ( -0.00343 0.00003 -0.00169 ) - 8 O ( -0.00628 0.00841 -0.01110 ) - 9 O ( 0.00628 -0.00841 0.01110 ) - 10 O ( 0.00011 -0.00519 0.00657 ) - 11 O ( -0.00011 0.00519 -0.00657 ) - 12 O ( 0.00452 0.01379 0.00884 ) - 13 O ( -0.00452 -0.01379 -0.00884 ) - 14 O ( -0.00074 0.01571 -0.01091 ) - 15 O ( 0.00074 -0.01571 0.01091 ) - 16 O ( 0.00201 0.00288 -0.00173 ) - 17 O ( -0.00201 -0.00288 0.00173 ) - 18 O ( 0.00840 -0.01127 0.00503 ) - 19 O ( -0.00840 0.01127 -0.00503 ) - 20 H ( 0.00388 0.00753 0.00121 ) - 21 H ( -0.00388 -0.00753 -0.00121 ) + 6 Mg ( -0.00268 -0.00143 -0.00218 ) + 7 Mg ( 0.00268 0.00143 0.00218 ) + 8 O ( -0.00049 0.00102 -0.00556 ) + 9 O ( 0.00049 -0.00102 0.00556 ) + 10 O ( 0.00448 0.00080 -0.00900 ) + 11 O ( -0.00448 -0.00080 0.00900 ) + 12 O ( -0.00202 -0.00466 -0.00068 ) + 13 O ( 0.00202 0.00466 0.00068 ) + 14 O ( -0.00206 0.00176 -0.00107 ) + 15 O ( 0.00206 -0.00176 0.00107 ) + 16 O ( -0.00208 -0.00443 0.00057 ) + 17 O ( 0.00208 0.00443 -0.00057 ) + 18 O ( -0.00448 -0.00198 -0.00894 ) + 19 O ( 0.00448 0.00198 0.00894 ) + 20 H ( -0.00196 0.00223 0.00051 ) + 21 H ( 0.00196 -0.00223 -0.00051 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.534602E-01 - |F|/nion = 0.254572E-02 - max|Fatom|= 0.191426E-01 ( 0.984eV/Angstrom) + |F| = 0.275448E-01 + |F|/nion = 0.131166E-02 + max|Fatom|= 0.101907E-01 ( 0.524eV/Angstrom) pseudopotential is not correctly formatted: @@ -249392,23 +173332,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.01314 0.01431 0.02325 ) - ( 0.02468 -0.01867 -0.00952 ) - ( 0.03656 -0.00982 0.01458 ) + S = ( -0.00306 -0.00624 0.00693 ) + ( -0.01309 0.00447 -0.01735 ) + ( 0.01002 -0.01537 0.00047 ) =================================================== - |S| = 0.60096E-01 - pressure = 0.301E-02 au - = 0.886E+00 Mbar - = 0.886E+02 GPa - = 0.875E+06 atm + |S| = 0.30421E-01 + pressure = 0.627E-03 au + = 0.184E+00 Mbar + = 0.184E+02 GPa + = 0.182E+06 atm - dE/da = 0.01349 - dE/db = -0.01867 - dE/dc = 0.00980 - dE/dalpha = 0.10940 - dE/dbeta = -0.24614 - dE/dgamma = -0.14022 + dE/da = -0.00331 + dE/db = 0.00447 + dE/dc = -0.00175 + dE/dalpha = 0.17026 + dE/dbeta = -0.06754 + dE/dgamma = 0.09259 output psi filename:/scratch/talc2/talc2.movecs @@ -249417,44 +173357,1041 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223212E+00 - main loop : 0.554600E+01 - epilogue : 0.359750E-01 - total : 0.580518E+01 - cputime/step: 0.138650E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223164E+00 + main loop : 0.554457E+01 + epilogue : 0.368688E-01 + total : 0.580460E+01 + cputime/step: 0.138614E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.341105E-01 0.852764E-02 - dot products : 0.321633E+00 0.804083E-01 - geodesic : 0.441508E-01 0.110377E-01 - ffm_dgemm : 0.145693E-01 0.364232E-02 - fmf_dgemm : 0.410659E-01 0.102665E-01 - m_diagonalize : 0.253797E-02 0.634491E-03 + FFTs : 0.337121E-01 0.842804E-02 + dot products : 0.335277E+00 0.838192E-01 + geodesic : 0.450692E-01 0.112673E-01 + ffm_dgemm : 0.132639E-01 0.331599E-02 + fmf_dgemm : 0.415113E-01 0.103778E-01 + m_diagonalize : 0.241876E-02 0.604689E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141814E-01 0.354534E-02 - local pseudopotentials : 0.450921E-02 0.112730E-02 - non-local pseudopotentials : 0.503068E+00 0.125767E+00 - hartree potentials : 0.576496E-03 0.144124E-03 - ion-ion interaction : 0.124066E+01 0.310164E+00 - structure factors : 0.316787E-01 0.791967E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.500681E-01 0.125170E-01 - queue fft : 0.193476E+00 0.483691E-01 - queue fft (serial) : 0.102260E+00 0.255649E-01 - queue fft (message passing): 0.771194E-01 0.192798E-01 + exchange correlation : 0.140851E-01 0.352126E-02 + local pseudopotentials : 0.429201E-02 0.107300E-02 + non-local pseudopotentials : 0.554163E+00 0.138541E+00 + hartree potentials : 0.662565E-03 0.165641E-03 + ion-ion interaction : 0.124344E+01 0.310861E+00 + structure factors : 0.310445E-01 0.776112E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.439546E-01 0.109887E-01 + queue fft : 0.183705E+00 0.459263E-01 + queue fft (serial) : 0.100182E+00 0.250455E-01 + queue fft (message passing): 0.679231E-01 0.169808E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:50:10 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:35:02 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 196 -208.49977625 -2.7D-03 0.24614 0.07314 0.00036 0.00214 10762.9 +@ 119 -208.52050384 -9.4D-05 0.17026 0.03984 0.00006 0.00016 8806.2 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992261335665 48.00000000000000 7.7386643347665540E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.201 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64241964 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231776E+03 -0.14796E-04 0.20463E-02 + 20 -0.2085232033E+03 -0.17679E-06 0.52265E-06 + 30 -0.2085232037E+03 -0.50054E-08 0.93398E-08 + 40 -0.2085232037E+03 -0.75278E-09 0.30100E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232037E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415840029E+02 ( 0.50330E+00/electron) + hartree energy : 0.4602635453E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250504004E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020373113E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474707147E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441975678E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280353865E+01 ( -0.68341E-01/electron) + V_Coul (planewave) : 0.9205270906E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788710184E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361817101E+00 + + orbital energies: + 0.7054585E+00 ( 19.197eV) + 0.6102374E+00 ( 16.606eV) + 0.5773305E+00 ( 15.710eV) + 0.5629078E+00 ( 15.318eV) + 0.5575020E+00 ( 15.171eV) + 0.5465301E+00 ( 14.872eV) + 0.5420511E+00 ( 14.750eV) + 0.5415840E+00 ( 14.737eV) + 0.5297695E+00 ( 14.416eV) + 0.5144010E+00 ( 13.998eV) + 0.5058272E+00 ( 13.764eV) + 0.4963103E+00 ( 13.505eV) + 0.4704215E+00 ( 12.801eV) + 0.4643366E+00 ( 12.635eV) + 0.4643271E+00 ( 12.635eV) + 0.4306272E+00 ( 11.718eV) + 0.4243462E+00 ( 11.547eV) + 0.4199865E+00 ( 11.429eV) + 0.4028454E+00 ( 10.962eV) + 0.3883760E+00 ( 10.568eV) + 0.3616728E+00 ( 9.842eV) + 0.3535748E+00 ( 9.621eV) + 0.3413794E+00 ( 9.289eV) + 0.3268875E+00 ( 8.895eV) + 0.3206160E+00 ( 8.724eV) + 0.3201839E+00 ( 8.713eV) + 0.3160090E+00 ( 8.599eV) + 0.2997121E+00 ( 8.156eV) + 0.2736345E+00 ( 7.446eV) + 0.2339942E+00 ( 6.367eV) + 0.2105412E+00 ( 5.729eV) + 0.2032142E+00 ( 5.530eV) + 0.1843196E+00 ( 5.016eV) + 0.1818160E+00 ( 4.948eV) + 0.1656703E+00 ( 4.508eV) + 0.1532199E+00 ( 4.169eV) + -0.5793265E-01 ( -1.576eV) + -0.9308074E-01 ( -2.533eV) + -0.1151192E+00 ( -3.133eV) + -0.1276410E+00 ( -3.473eV) + -0.1370458E+00 ( -3.729eV) + -0.1420311E+00 ( -3.865eV) + -0.1746383E+00 ( -4.752eV) + -0.2271292E+00 ( -6.181eV) + -0.2522838E+00 ( -6.865eV) + -0.2842474E+00 ( -7.735eV) + -0.3121227E+00 ( -8.493eV) + -0.3991495E+00 ( -10.861eV) + + Total PSPW energy : -0.2085232037E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305809E+01 + main loop : 0.132389E+02 + epilogue : 0.372219E-01 + total : 0.163342E+02 + cputime/step: 0.157605E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104251E+00 0.124108E-02 + dot products : 0.254342E+01 0.302789E-01 + geodesic : 0.238846E+01 0.284341E-01 + ffm_dgemm : 0.427818E+00 0.509307E-02 + fmf_dgemm : 0.189424E+01 0.225504E-01 + m_diagonalize : 0.419273E-01 0.499135E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.295912E+00 0.352276E-02 + local pseudopotentials : 0.552893E-03 0.658206E-05 + non-local pseudopotentials : 0.343563E+01 0.409003E-01 + hartree potentials : 0.133746E-01 0.159221E-03 + ion-ion interaction : 0.118367E+01 0.140913E-01 + structure factors : 0.976279E-01 0.116224E-02 + phase factors : 0.638962E-04 0.760669E-06 + masking and packing : 0.373506E+00 0.444650E-02 + queue fft : 0.390729E+01 0.465153E-01 + queue fft (serial) : 0.210971E+01 0.251156E-01 + queue fft (message passing): 0.146695E+01 0.174636E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:18 2011 <<< + Line search: + step= 0.90 grad=-1.2D-03 hess=-2.0D-03 energy= -208.523204 mode=negative + new step= 1.80 predicted energy= -208.529184 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990736635593 48.00000000000000 9.2633644065642784E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.727 0.143 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.429 0.708 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.728 b= 10.959 c= 9.745 + alpha= 85.834 beta= 98.343 gamma= 88.783 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287505 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085140943E+03 -0.14975E-04 0.20797E-02 + 20 -0.2085141201E+03 -0.19620E-06 0.54392E-06 + 30 -0.2085141206E+03 -0.67516E-08 0.15479E-07 + 40 -0.2085141206E+03 -0.82963E-09 0.40215E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085141206E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2417757019E+02 ( 0.50370E+00/electron) + hartree energy : 0.4600992042E+02 ( 0.95854E+00/electron) + exc-corr energy : -0.5250426726E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020633984E+03 ( -0.96221E+01/ion) + + kinetic (planewave) : 0.1474524803E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441395328E+03 ( -0.30029E+01/electron) + V_nl (planewave) : -0.3269322858E+01 ( -0.68111E-01/electron) + V_Coul (planewave) : 0.9201984084E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6788589525E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360314446E+00 + + orbital energies: + 0.7056714E+00 ( 19.202eV) + 0.6092109E+00 ( 16.578eV) + 0.5768799E+00 ( 15.698eV) + 0.5632156E+00 ( 15.326eV) + 0.5591740E+00 ( 15.216eV) + 0.5463182E+00 ( 14.866eV) + 0.5425749E+00 ( 14.764eV) + 0.5423821E+00 ( 14.759eV) + 0.5306253E+00 ( 14.439eV) + 0.5141626E+00 ( 13.991eV) + 0.5061039E+00 ( 13.772eV) + 0.4960332E+00 ( 13.498eV) + 0.4700321E+00 ( 12.790eV) + 0.4651380E+00 ( 12.657eV) + 0.4640080E+00 ( 12.626eV) + 0.4310916E+00 ( 11.731eV) + 0.4242634E+00 ( 11.545eV) + 0.4213265E+00 ( 11.465eV) + 0.4033336E+00 ( 10.975eV) + 0.3886263E+00 ( 10.575eV) + 0.3624873E+00 ( 9.864eV) + 0.3539316E+00 ( 9.631eV) + 0.3415845E+00 ( 9.295eV) + 0.3273792E+00 ( 8.909eV) + 0.3208578E+00 ( 8.731eV) + 0.3203753E+00 ( 8.718eV) + 0.3161779E+00 ( 8.604eV) + 0.3001826E+00 ( 8.168eV) + 0.2743363E+00 ( 7.465eV) + 0.2340629E+00 ( 6.369eV) + 0.2097923E+00 ( 5.709eV) + 0.2033343E+00 ( 5.533eV) + 0.1837424E+00 ( 5.000eV) + 0.1814877E+00 ( 4.939eV) + 0.1658778E+00 ( 4.514eV) + 0.1535601E+00 ( 4.179eV) + -0.5741105E-01 ( -1.562eV) + -0.9285972E-01 ( -2.527eV) + -0.1155955E+00 ( -3.146eV) + -0.1278502E+00 ( -3.479eV) + -0.1370677E+00 ( -3.730eV) + -0.1420040E+00 ( -3.864eV) + -0.1743272E+00 ( -4.744eV) + -0.2264413E+00 ( -6.162eV) + -0.2523782E+00 ( -6.868eV) + -0.2843381E+00 ( -7.737eV) + -0.3111595E+00 ( -8.467eV) + -0.3991243E+00 ( -10.861eV) + + Total PSPW energy : -0.2085141206E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305990E+01 + main loop : 0.130286E+02 + epilogue : 0.373390E-01 + total : 0.161258E+02 + cputime/step: 0.160846E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101587E+00 0.125416E-02 + dot products : 0.256004E+01 0.316054E-01 + geodesic : 0.233603E+01 0.288399E-01 + ffm_dgemm : 0.425575E+00 0.525402E-02 + fmf_dgemm : 0.184698E+01 0.228022E-01 + m_diagonalize : 0.430882E-01 0.531953E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285215E+00 0.352117E-02 + local pseudopotentials : 0.546932E-03 0.675225E-05 + non-local pseudopotentials : 0.337586E+01 0.416773E-01 + hartree potentials : 0.130918E-01 0.161627E-03 + ion-ion interaction : 0.118343E+01 0.146103E-01 + structure factors : 0.984049E-01 0.121488E-02 + phase factors : 0.607967E-04 0.750577E-06 + masking and packing : 0.362335E+00 0.447327E-02 + queue fft : 0.380876E+01 0.470217E-01 + queue fft (serial) : 0.203437E+01 0.251157E-01 + queue fft (message passing): 0.144750E+01 0.178704E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:34 2011 <<< +warning: line search expected E= -208.529184 found E= -208.514121 Backtracking to alpha= 0.90 + + -------- + Step 120 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96688029 5.49083335 3.03265960 + 2 Si 14.0000 4.35243889 6.30732321 6.58483646 + 3 Si 14.0000 1.96240387 9.99757292 3.34149729 + 4 Si 14.0000 3.35691530 1.80058364 6.27599877 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22395623 9.14112431 8.74599678 + 7 Mg 12.0000 4.09536294 2.65703225 0.87149929 + 8 O 8.0000 0.09426194 8.31021914 1.64981367 + 9 O 8.0000 5.22505724 3.48793742 7.96768239 + 10 O 8.0000 3.44662317 7.26301262 3.48159250 + 11 O 8.0000 1.87269600 4.53514394 6.13590356 + 12 O 8.0000 0.56022829 5.82233666 9.54004166 + 13 O 8.0000 4.75909088 5.97581990 0.07745440 + 14 O 8.0000 1.26398400 2.11142599 2.34199083 + 15 O 8.0000 4.05533517 9.68673057 7.27550523 + 16 O 8.0000 4.59326717 11.30984518 3.58856503 + 17 O 8.0000 0.72605201 0.48831138 6.02893103 + 18 O 8.0000 0.11969860 7.69615158 5.63589692 + 19 O 8.0000 5.19962057 4.10200498 3.98159914 + 20 H 1.0000 5.59357303 9.23135650 4.86527314 + 21 H 1.0000 -0.27425386 2.56680006 4.75222292 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.201 gamma= 88.841 + omega= 708.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995920943796 48.00000000000000 4.0790562039205724E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.201 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64241964 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231766E+03 -0.15180E-04 0.20798E-02 + 20 -0.2085232032E+03 -0.19987E-06 0.56081E-06 + 30 -0.2085232037E+03 -0.69555E-08 0.15398E-07 + 40 -0.2085232037E+03 -0.84006E-09 0.41274E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232037E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415840327E+02 ( 0.50330E+00/electron) + hartree energy : 0.4602635605E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250503653E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020373113E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474706442E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441975917E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280264438E+01 ( -0.68339E-01/electron) + V_Coul (planewave) : 0.9205271210E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788709686E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361816115E+00 + + orbital energies: + 0.7054569E+00 ( 19.197eV) + 0.6102374E+00 ( 16.606eV) + 0.5773298E+00 ( 15.710eV) + 0.5629078E+00 ( 15.318eV) + 0.5575021E+00 ( 15.171eV) + 0.5465307E+00 ( 14.872eV) + 0.5420514E+00 ( 14.750eV) + 0.5415839E+00 ( 14.737eV) + 0.5297696E+00 ( 14.416eV) + 0.5144005E+00 ( 13.998eV) + 0.5058273E+00 ( 13.764eV) + 0.4963100E+00 ( 13.505eV) + 0.4704217E+00 ( 12.801eV) + 0.4643364E+00 ( 12.635eV) + 0.4643272E+00 ( 12.635eV) + 0.4306273E+00 ( 11.718eV) + 0.4243458E+00 ( 11.547eV) + 0.4199865E+00 ( 11.429eV) + 0.4028457E+00 ( 10.962eV) + 0.3883764E+00 ( 10.568eV) + 0.3616726E+00 ( 9.842eV) + 0.3535745E+00 ( 9.621eV) + 0.3413791E+00 ( 9.289eV) + 0.3268877E+00 ( 8.895eV) + 0.3206160E+00 ( 8.724eV) + 0.3201836E+00 ( 8.713eV) + 0.3160093E+00 ( 8.599eV) + 0.2997123E+00 ( 8.156eV) + 0.2736344E+00 ( 7.446eV) + 0.2339945E+00 ( 6.367eV) + 0.2105413E+00 ( 5.729eV) + 0.2032145E+00 ( 5.530eV) + 0.1843201E+00 ( 5.016eV) + 0.1818162E+00 ( 4.948eV) + 0.1656707E+00 ( 4.508eV) + 0.1532202E+00 ( 4.169eV) + -0.5793238E-01 ( -1.576eV) + -0.9308009E-01 ( -2.533eV) + -0.1151198E+00 ( -3.133eV) + -0.1276405E+00 ( -3.473eV) + -0.1370461E+00 ( -3.729eV) + -0.1420307E+00 ( -3.865eV) + -0.1746387E+00 ( -4.752eV) + -0.2271292E+00 ( -6.181eV) + -0.2522834E+00 ( -6.865eV) + -0.2842474E+00 ( -7.735eV) + -0.3121222E+00 ( -8.493eV) + -0.3991493E+00 ( -10.861eV) + + Total PSPW energy : -0.2085232037E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00453 0.00086 0.00155 ) + 2 Si ( 0.00453 -0.00086 -0.00155 ) + 3 Si ( 0.00168 -0.00104 0.00190 ) + 4 Si ( -0.00168 0.00104 -0.00190 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00194 -0.00062 -0.00305 ) + 7 Mg ( 0.00194 0.00062 0.00305 ) + 8 O ( 0.00301 -0.00867 -0.00051 ) + 9 O ( -0.00301 0.00867 0.00051 ) + 10 O ( 0.00205 0.00458 -0.01165 ) + 11 O ( -0.00205 -0.00458 0.01165 ) + 12 O ( -0.00398 -0.00766 0.00888 ) + 13 O ( 0.00398 0.00766 -0.00888 ) + 14 O ( -0.00324 0.00534 0.00090 ) + 15 O ( 0.00324 -0.00534 -0.00090 ) + 16 O ( 0.00103 0.00761 -0.01055 ) + 17 O ( -0.00103 -0.00761 0.01055 ) + 18 O ( -0.00878 -0.00726 0.00527 ) + 19 O ( 0.00878 0.00726 -0.00527 ) + 20 H ( -0.00140 0.00222 0.00020 ) + 21 H ( 0.00140 -0.00222 -0.00020 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.404480E-01 + |F|/nion = 0.192609E-02 + max|Fatom|= 0.130537E-01 ( 0.671eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00067 -0.00546 0.00518 ) + ( -0.01149 0.00402 -0.01504 ) + ( 0.00681 -0.01309 -0.00289 ) + =================================================== + |S| = 0.25644E-01 + pressure = 0.601E-03 au + = 0.177E+00 Mbar + = 0.177E+02 GPa + = 0.174E+06 atm + + + dE/da = 0.00044 + dE/db = 0.00402 + dE/dc = -0.00468 + dE/dalpha = 0.14506 + dE/dbeta = -0.04591 + dE/dgamma = 0.08082 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305517E+01 + main loop : 0.177387E+02 + epilogue : 0.365379E-01 + total : 0.208304E+02 + cputime/step: 0.216325E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.128011E+00 0.156111E-02 + dot products : 0.276639E+01 0.337364E-01 + geodesic : 0.241662E+01 0.294710E-01 + ffm_dgemm : 0.430660E+00 0.525196E-02 + fmf_dgemm : 0.190817E+01 0.232704E-01 + m_diagonalize : 0.424840E-01 0.518098E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289537E+00 0.353094E-02 + local pseudopotentials : 0.430155E-02 0.524579E-04 + non-local pseudopotentials : 0.372746E+01 0.454568E-01 + hartree potentials : 0.134711E-01 0.164282E-03 + ion-ion interaction : 0.213453E+01 0.260309E-01 + structure factors : 0.113267E+00 0.138130E-02 + phase factors : 0.658035E-04 0.802482E-06 + masking and packing : 0.377260E+00 0.460073E-02 + queue fft : 0.382374E+01 0.466310E-01 + queue fft (serial) : 0.205846E+01 0.251032E-01 + queue fft (message passing): 0.143784E+01 0.175346E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:55 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 120 -208.52320371 -2.7D-03 0.14506 0.05177 0.00070 0.00304 8859.5 ok Restricting overall step due to uphill motion. alpha= 0.90 @@ -249473,7 +174410,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:10 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:35:55 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -249503,7 +174440,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986945861627 47.99999999999999 1.3054138373291835E-004 + 47.99990736585044 47.99999999999999 9.2634149559955858E-005 number of processors used: 1 processor grid : 1 x 1 @@ -249560,20 +174497,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.693 0.091 0.000 > - a2=< 0.000 11.021 0.000 > - a3=< -1.559 0.919 9.574 > - reciprocal: b1=< 0.939 0.000 0.153 > - b2=< -0.008 0.570 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.694 b= 11.021 c= 9.744 - alpha= 84.591 beta= 99.133 gamma= 89.218 - omega= 706.2 + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.425 0.708 9.614 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.959 c= 9.745 + alpha= 85.835 beta= 98.320 gamma= 88.783 + omega= 708.4 - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63899447 + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64259723 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -249588,85 +174525,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:13 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:35:58 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084901472E+03 -0.19987E-04 0.33630E-02 - 20 -0.2084901859E+03 -0.39342E-06 0.16437E-05 - 30 -0.2084901869E+03 -0.13191E-07 0.29696E-07 - 40 -0.2084901869E+03 -0.81086E-09 0.95025E-09 + 10 -0.2085114786E+03 -0.47131E-05 0.84994E-03 + 20 -0.2085114880E+03 -0.10178E-06 0.42338E-06 + 30 -0.2085114882E+03 -0.40558E-08 0.66472E-08 + 40 -0.2085114882E+03 -0.88903E-09 0.92538E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:26 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:36:10 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084901869E+03 ( -0.99281E+01/ion) - total orbital energy: 0.2453817811E+02 ( 0.51121E+00/electron) - hartree energy : 0.4678100816E+02 ( 0.97460E+00/electron) - exc-corr energy : -0.5249003754E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2016288630E+03 ( -0.96014E+01/ion) + total energy : -0.2085114882E+03 ( -0.99291E+01/ion) + total orbital energy: 0.2420026446E+02 ( 0.50417E+00/electron) + hartree energy : 0.4600871484E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5250758839E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020857596E+03 ( -0.96231E+01/ion) - kinetic (planewave) : 0.1473445692E+03 ( 0.30697E+01/electron) - V_local (planewave) : -0.1452953136E+03 ( -0.30270E+01/electron) - V_nl (planewave) : -0.3201550092E+01 ( -0.66699E-01/electron) - V_Coul (planewave) : 0.9356201632E+02 ( 0.19492E+01/electron) - V_xc. (planewave) : -0.6787154370E+02 ( -0.14140E+01/electron) - Virial Coefficient : -0.8334639801E+00 + kinetic (planewave) : 0.1474669697E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441242529E+03 ( -0.30026E+01/electron) + V_nl (planewave) : -0.3269571982E+01 ( -0.68116E-01/electron) + V_Coul (planewave) : 0.9201742967E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6789031010E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8358936614E+00 orbital energies: - 0.7278333E+00 ( 19.806eV) - 0.6147719E+00 ( 16.729eV) - 0.5869456E+00 ( 15.972eV) - 0.5762128E+00 ( 15.680eV) - 0.5660741E+00 ( 15.404eV) - 0.5558509E+00 ( 15.126eV) - 0.5530727E+00 ( 15.050eV) - 0.5402934E+00 ( 14.702eV) - 0.5349795E+00 ( 14.558eV) - 0.5219494E+00 ( 14.203eV) - 0.5136436E+00 ( 13.977eV) - 0.4887977E+00 ( 13.301eV) - 0.4802955E+00 ( 13.070eV) - 0.4745858E+00 ( 12.914eV) - 0.4574154E+00 ( 12.447eV) - 0.4326387E+00 ( 11.773eV) - 0.4280062E+00 ( 11.647eV) - 0.4222626E+00 ( 11.490eV) - 0.4113089E+00 ( 11.192eV) - 0.3838068E+00 ( 10.444eV) - 0.3653946E+00 ( 9.943eV) - 0.3601379E+00 ( 9.800eV) - 0.3411429E+00 ( 9.283eV) - 0.3322171E+00 ( 9.040eV) - 0.3227221E+00 ( 8.782eV) - 0.3212712E+00 ( 8.742eV) - 0.3107887E+00 ( 8.457eV) - 0.3003324E+00 ( 8.173eV) - 0.2856972E+00 ( 7.774eV) - 0.2422091E+00 ( 6.591eV) - 0.2044933E+00 ( 5.565eV) - 0.1986372E+00 ( 5.405eV) - 0.1889390E+00 ( 5.141eV) - 0.1792371E+00 ( 4.877eV) - 0.1699359E+00 ( 4.624eV) - 0.1547298E+00 ( 4.210eV) - -0.4655658E-01 ( -1.267eV) - -0.8438082E-01 ( -2.296eV) - -0.1089842E+00 ( -2.966eV) - -0.1281421E+00 ( -3.487eV) - -0.1297625E+00 ( -3.531eV) - -0.1447295E+00 ( -3.938eV) - -0.1692669E+00 ( -4.606eV) - -0.2288694E+00 ( -6.228eV) - -0.2447144E+00 ( -6.659eV) - -0.2913737E+00 ( -7.929eV) - -0.3025108E+00 ( -8.232eV) - -0.4002504E+00 ( -10.891eV) + 0.7055196E+00 ( 19.198eV) + 0.6104115E+00 ( 16.610eV) + 0.5780625E+00 ( 15.730eV) + 0.5635677E+00 ( 15.336eV) + 0.5586171E+00 ( 15.201eV) + 0.5468159E+00 ( 14.880eV) + 0.5428952E+00 ( 14.773eV) + 0.5424437E+00 ( 14.761eV) + 0.5304446E+00 ( 14.434eV) + 0.5153342E+00 ( 14.023eV) + 0.5059441E+00 ( 13.768eV) + 0.4960620E+00 ( 13.499eV) + 0.4705902E+00 ( 12.806eV) + 0.4650534E+00 ( 12.655eV) + 0.4647113E+00 ( 12.646eV) + 0.4315809E+00 ( 11.744eV) + 0.4250007E+00 ( 11.565eV) + 0.4205288E+00 ( 11.443eV) + 0.4034160E+00 ( 10.978eV) + 0.3888908E+00 ( 10.582eV) + 0.3621095E+00 ( 9.854eV) + 0.3540909E+00 ( 9.635eV) + 0.3415149E+00 ( 9.293eV) + 0.3274950E+00 ( 8.912eV) + 0.3208358E+00 ( 8.730eV) + 0.3203234E+00 ( 8.717eV) + 0.3166552E+00 ( 8.617eV) + 0.3001447E+00 ( 8.167eV) + 0.2741829E+00 ( 7.461eV) + 0.2342605E+00 ( 6.375eV) + 0.2106129E+00 ( 5.731eV) + 0.2036603E+00 ( 5.542eV) + 0.1843533E+00 ( 5.017eV) + 0.1824054E+00 ( 4.964eV) + 0.1662648E+00 ( 4.524eV) + 0.1538732E+00 ( 4.187eV) + -0.5740393E-01 ( -1.562eV) + -0.9295219E-01 ( -2.529eV) + -0.1149627E+00 ( -3.128eV) + -0.1275497E+00 ( -3.471eV) + -0.1363299E+00 ( -3.710eV) + -0.1420538E+00 ( -3.866eV) + -0.1743019E+00 ( -4.743eV) + -0.2270684E+00 ( -6.179eV) + -0.2519352E+00 ( -6.856eV) + -0.2839493E+00 ( -7.727eV) + -0.3112151E+00 ( -8.469eV) + -0.3988187E+00 ( -10.852eV) - Total PSPW energy : -0.2084901869E+03 + Total PSPW energy : -0.2085114882E+03 === Spin Contamination === @@ -249702,43 +174639,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308753E+01 - main loop : 0.125447E+02 - epilogue : 0.388310E-01 - total : 0.156711E+02 - cputime/step: 0.147585E+00 ( 85 evalulations, 38 linesearches) + prologue : 0.306444E+01 + main loop : 0.121759E+02 + epilogue : 0.366449E-01 + total : 0.152770E+02 + cputime/step: 0.152199E+00 ( 80 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.102286E+00 0.120336E-02 - dot products : 0.230682E+01 0.271390E-01 - geodesic : 0.226555E+01 0.266535E-01 - ffm_dgemm : 0.454042E+00 0.534167E-02 - fmf_dgemm : 0.182327E+01 0.214502E-01 - m_diagonalize : 0.447755E-01 0.526770E-03 + FFTs : 0.996993E-01 0.124624E-02 + dot products : 0.232582E+01 0.290728E-01 + geodesic : 0.210096E+01 0.262620E-01 + ffm_dgemm : 0.400330E+00 0.500412E-02 + fmf_dgemm : 0.166582E+01 0.208227E-01 + m_diagonalize : 0.405076E-01 0.506344E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300348E+00 0.353350E-02 - local pseudopotentials : 0.554085E-03 0.651864E-05 - non-local pseudopotentials : 0.298197E+01 0.350820E-01 - hartree potentials : 0.118380E-01 0.139270E-03 - ion-ion interaction : 0.118242E+01 0.139108E-01 - structure factors : 0.932913E-01 0.109754E-02 - phase factors : 0.648499E-04 0.762939E-06 - masking and packing : 0.415764E+00 0.489135E-02 - queue fft : 0.395227E+01 0.464973E-01 - queue fft (serial) : 0.216228E+01 0.254385E-01 - queue fft (message passing): 0.148367E+01 0.174549E-01 + exchange correlation : 0.282267E+00 0.352834E-02 + local pseudopotentials : 0.570059E-03 0.712574E-05 + non-local pseudopotentials : 0.305943E+01 0.382428E-01 + hartree potentials : 0.119569E-01 0.149462E-03 + ion-ion interaction : 0.118327E+01 0.147909E-01 + structure factors : 0.940115E-01 0.117514E-02 + phase factors : 0.669956E-04 0.837445E-06 + masking and packing : 0.352520E+00 0.440650E-02 + queue fft : 0.366255E+01 0.457819E-01 + queue fft (serial) : 0.200795E+01 0.250994E-01 + queue fft (message passing): 0.134182E+01 0.167727E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:50:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:36:10 2011 <<< Line search: - step= 0.90 grad=-2.8D-03 hess= 1.5D-02 energy= -208.490187 mode=bracket - new step= 0.09 predicted energy= -208.499908 + step= 0.90 grad=-8.9D-04 hess= 1.5D-02 energy= -208.511488 mode=bracket + new step= 0.03 predicted energy= -208.523217 **************************************************** * * * NWPW PSPW Calculation * @@ -249754,285 +174691,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991781852335 48.00000000000000 8.2181476649623164E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.700 0.096 0.000 > - a2=< 0.000 11.002 0.000 > - a3=< -1.527 0.913 9.580 > - reciprocal: b1=< 0.938 0.000 0.150 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.701 b= 11.002 c= 9.744 - alpha= 84.624 beta= 98.939 gamma= 89.177 - omega= 706.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64018855 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084964732E+03 -0.16184E-04 0.27054E-02 - 20 -0.2084965049E+03 -0.32048E-06 0.13556E-05 - 30 -0.2084965056E+03 -0.11085E-07 0.25057E-07 - 40 -0.2084965057E+03 -0.96179E-09 0.76412E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084965057E+03 ( -0.99284E+01/ion) - total orbital energy: 0.2452498087E+02 ( 0.51094E+00/electron) - hartree energy : 0.4673088102E+02 ( 0.97356E+00/electron) - exc-corr energy : -0.5249623817E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016738066E+03 ( -0.96035E+01/ion) - - kinetic (planewave) : 0.1473866062E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1452284631E+03 ( -0.30256E+01/electron) - V_nl (planewave) : -0.3215485061E+01 ( -0.66989E-01/electron) - V_Coul (planewave) : 0.9346176205E+02 ( 0.19471E+01/electron) - V_xc. (planewave) : -0.6787943928E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336010205E+00 - - orbital energies: - 0.7278357E+00 ( 19.806eV) - 0.6143573E+00 ( 16.718eV) - 0.5874178E+00 ( 15.985eV) - 0.5757943E+00 ( 15.668eV) - 0.5656973E+00 ( 15.394eV) - 0.5553572E+00 ( 15.112eV) - 0.5522958E+00 ( 15.029eV) - 0.5392198E+00 ( 14.673eV) - 0.5354035E+00 ( 14.569eV) - 0.5221288E+00 ( 14.208eV) - 0.5139242E+00 ( 13.985eV) - 0.4893777E+00 ( 13.317eV) - 0.4803141E+00 ( 13.070eV) - 0.4747866E+00 ( 12.920eV) - 0.4581848E+00 ( 12.468eV) - 0.4336274E+00 ( 11.800eV) - 0.4283012E+00 ( 11.655eV) - 0.4217371E+00 ( 11.476eV) - 0.4103844E+00 ( 11.167eV) - 0.3834771E+00 ( 10.435eV) - 0.3648397E+00 ( 9.928eV) - 0.3596911E+00 ( 9.788eV) - 0.3405141E+00 ( 9.266eV) - 0.3316984E+00 ( 9.026eV) - 0.3226045E+00 ( 8.779eV) - 0.3212633E+00 ( 8.742eV) - 0.3104429E+00 ( 8.448eV) - 0.3001508E+00 ( 8.168eV) - 0.2850015E+00 ( 7.755eV) - 0.2422011E+00 ( 6.591eV) - 0.2050994E+00 ( 5.581eV) - 0.1992141E+00 ( 5.421eV) - 0.1884066E+00 ( 5.127eV) - 0.1784384E+00 ( 4.856eV) - 0.1698001E+00 ( 4.621eV) - 0.1548758E+00 ( 4.214eV) - -0.4709721E-01 ( -1.282eV) - -0.8515475E-01 ( -2.317eV) - -0.1081707E+00 ( -2.943eV) - -0.1282401E+00 ( -3.490eV) - -0.1309392E+00 ( -3.563eV) - -0.1445083E+00 ( -3.932eV) - -0.1692588E+00 ( -4.606eV) - -0.2289935E+00 ( -6.231eV) - -0.2440276E+00 ( -6.640eV) - -0.2922997E+00 ( -7.954eV) - -0.3023702E+00 ( -8.228eV) - -0.4003134E+00 ( -10.893eV) - - Total PSPW energy : -0.2084965057E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308585E+01 - main loop : 0.124466E+02 - epilogue : 0.359700E-01 - total : 0.155684E+02 - cputime/step: 0.148173E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.100764E+00 0.119957E-02 - dot products : 0.234503E+01 0.279170E-01 - geodesic : 0.224198E+01 0.266902E-01 - ffm_dgemm : 0.442279E+00 0.526523E-02 - fmf_dgemm : 0.176942E+01 0.210645E-01 - m_diagonalize : 0.434988E-01 0.517842E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296538E+00 0.353021E-02 - local pseudopotentials : 0.560999E-03 0.667856E-05 - non-local pseudopotentials : 0.303809E+01 0.361678E-01 - hartree potentials : 0.118666E-01 0.141269E-03 - ion-ion interaction : 0.118205E+01 0.140720E-01 - structure factors : 0.942049E-01 0.112149E-02 - phase factors : 0.629425E-04 0.749316E-06 - masking and packing : 0.395584E+00 0.470933E-02 - queue fft : 0.385721E+01 0.459192E-01 - queue fft (serial) : 0.212423E+01 0.252884E-01 - queue fft (message passing): 0.142792E+01 0.169991E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:50:41 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:42 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:36:10 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -250117,20 +174776,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.701 0.097 0.000 > - a2=< 0.000 11.000 0.000 > - a3=< -1.525 0.912 9.580 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.701 b= 11.000 c= 9.744 - alpha= 84.626 beta= 98.922 gamma= 89.174 - omega= 706.1 + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.205 gamma= 88.839 + omega= 708.8 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64029227 + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242532 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -250145,84 +174804,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:36:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084998411E+03 -0.19841E-06 0.24015E-04 - 20 -0.2084998415E+03 -0.35429E-08 0.13431E-07 - 30 -0.2084998415E+03 -0.89051E-09 0.10715E-09 + 10 -0.2085211722E+03 -0.48316E-05 0.79350E-03 + 20 -0.2085211815E+03 -0.90435E-07 0.36227E-06 + 30 -0.2085211817E+03 -0.35107E-08 0.52420E-08 + 40 -0.2085211817E+03 -0.75659E-09 0.90174E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:53 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:36:26 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084998415E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452338659E+02 ( 0.51090E+00/electron) - hartree energy : 0.4672920821E+02 ( 0.97353E+00/electron) - exc-corr energy : -0.5249727759E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016775299E+03 ( -0.96037E+01/ion) + total energy : -0.2085211817E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416009122E+02 ( 0.50334E+00/electron) + hartree energy : 0.4602437507E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250477697E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020388647E+03 ( -0.96209E+01/ion) - kinetic (planewave) : 0.1473983149E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1452305627E+03 ( -0.30256E+01/electron) - V_nl (planewave) : -0.3221994415E+01 ( -0.67125E-01/electron) - V_Coul (planewave) : 0.9345841643E+02 ( 0.19471E+01/electron) - V_xc. (planewave) : -0.6788078762E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336250546E+00 + kinetic (planewave) : 0.1474650982E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441911429E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275870427E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9204875013E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788674382E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361640041E+00 orbital energies: - 0.7278277E+00 ( 19.805eV) - 0.6142018E+00 ( 16.713eV) - 0.5871571E+00 ( 15.977eV) - 0.5757466E+00 ( 15.667eV) - 0.5657656E+00 ( 15.395eV) - 0.5552752E+00 ( 15.110eV) - 0.5521130E+00 ( 15.024eV) - 0.5391279E+00 ( 14.671eV) - 0.5355034E+00 ( 14.572eV) - 0.5219712E+00 ( 14.204eV) - 0.5139681E+00 ( 13.986eV) - 0.4895085E+00 ( 13.320eV) - 0.4802995E+00 ( 13.070eV) - 0.4748535E+00 ( 12.922eV) - 0.4583232E+00 ( 12.472eV) - 0.4337467E+00 ( 11.803eV) - 0.4282912E+00 ( 11.654eV) - 0.4217376E+00 ( 11.476eV) - 0.4101810E+00 ( 11.162eV) - 0.3834747E+00 ( 10.435eV) - 0.3647770E+00 ( 9.926eV) - 0.3596749E+00 ( 9.787eV) - 0.3404054E+00 ( 9.263eV) - 0.3316921E+00 ( 9.026eV) - 0.3226160E+00 ( 8.779eV) - 0.3212274E+00 ( 8.741eV) - 0.3104292E+00 ( 8.447eV) - 0.3001550E+00 ( 8.168eV) - 0.2849360E+00 ( 7.754eV) - 0.2422269E+00 ( 6.591eV) - 0.2051323E+00 ( 5.582eV) - 0.1992807E+00 ( 5.423eV) - 0.1883637E+00 ( 5.126eV) - 0.1783147E+00 ( 4.852eV) - 0.1697863E+00 ( 4.620eV) - 0.1548582E+00 ( 4.214eV) - -0.4714218E-01 ( -1.283eV) - -0.8521834E-01 ( -2.319eV) - -0.1080594E+00 ( -2.940eV) - -0.1282130E+00 ( -3.489eV) - -0.1310086E+00 ( -3.565eV) - -0.1444541E+00 ( -3.931eV) - -0.1692316E+00 ( -4.605eV) - -0.2289745E+00 ( -6.231eV) - -0.2439315E+00 ( -6.638eV) - -0.2923689E+00 ( -7.956eV) - -0.3023501E+00 ( -8.227eV) - -0.4003037E+00 ( -10.893eV) + 0.7054525E+00 ( 19.196eV) + 0.6102304E+00 ( 16.605eV) + 0.5773599E+00 ( 15.711eV) + 0.5628958E+00 ( 15.317eV) + 0.5574955E+00 ( 15.170eV) + 0.5465673E+00 ( 14.873eV) + 0.5421221E+00 ( 14.752eV) + 0.5418581E+00 ( 14.745eV) + 0.5297743E+00 ( 14.416eV) + 0.5144166E+00 ( 13.998eV) + 0.5058168E+00 ( 13.764eV) + 0.4963065E+00 ( 13.505eV) + 0.4704261E+00 ( 12.801eV) + 0.4643724E+00 ( 12.636eV) + 0.4643501E+00 ( 12.636eV) + 0.4306568E+00 ( 11.719eV) + 0.4243039E+00 ( 11.546eV) + 0.4200458E+00 ( 11.430eV) + 0.4029209E+00 ( 10.964eV) + 0.3884241E+00 ( 10.570eV) + 0.3616936E+00 ( 9.842eV) + 0.3536852E+00 ( 9.624eV) + 0.3413676E+00 ( 9.289eV) + 0.3269106E+00 ( 8.896eV) + 0.3206257E+00 ( 8.725eV) + 0.3201890E+00 ( 8.713eV) + 0.3160414E+00 ( 8.600eV) + 0.2997377E+00 ( 8.156eV) + 0.2736346E+00 ( 7.446eV) + 0.2339767E+00 ( 6.367eV) + 0.2105534E+00 ( 5.729eV) + 0.2032493E+00 ( 5.531eV) + 0.1843058E+00 ( 5.015eV) + 0.1818333E+00 ( 4.948eV) + 0.1657022E+00 ( 4.509eV) + 0.1532260E+00 ( 4.170eV) + -0.5793926E-01 ( -1.577eV) + -0.9311233E-01 ( -2.534eV) + -0.1151320E+00 ( -3.133eV) + -0.1276575E+00 ( -3.474eV) + -0.1370355E+00 ( -3.729eV) + -0.1420474E+00 ( -3.865eV) + -0.1746492E+00 ( -4.752eV) + -0.2271402E+00 ( -6.181eV) + -0.2522802E+00 ( -6.865eV) + -0.2842474E+00 ( -7.735eV) + -0.3120972E+00 ( -8.493eV) + -0.3991441E+00 ( -10.861eV) - Total PSPW energy : -0.2084998415E+03 + Total PSPW energy : -0.2085211817E+03 === Spin Contamination === @@ -250258,44 +174918,319 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308058E+01 - main loop : 0.830716E+01 - epilogue : 0.353520E-01 - total : 0.114231E+02 - cputime/step: 0.148342E+00 ( 56 evalulations, 24 linesearches) + prologue : 0.304619E+01 + main loop : 0.126606E+02 + epilogue : 0.373189E-01 + total : 0.157441E+02 + cputime/step: 0.160260E+00 ( 79 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.696185E-01 0.124319E-02 - dot products : 0.150275E+01 0.268348E-01 - geodesic : 0.152079E+01 0.271570E-01 - ffm_dgemm : 0.291757E+00 0.520994E-02 - fmf_dgemm : 0.114565E+01 0.204580E-01 - m_diagonalize : 0.287063E-01 0.512613E-03 + FFTs : 0.983479E-01 0.124491E-02 + dot products : 0.249913E+01 0.316346E-01 + geodesic : 0.231547E+01 0.293098E-01 + ffm_dgemm : 0.402673E+00 0.509713E-02 + fmf_dgemm : 0.174528E+01 0.220921E-01 + m_diagonalize : 0.401337E-01 0.508022E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198213E+00 0.353952E-02 - local pseudopotentials : 0.612974E-03 0.109460E-04 - non-local pseudopotentials : 0.186333E+01 0.332738E-01 - hartree potentials : 0.770974E-02 0.137674E-03 - ion-ion interaction : 0.886415E+00 0.158288E-01 - structure factors : 0.644639E-01 0.115114E-02 - phase factors : 0.510216E-04 0.911100E-06 - masking and packing : 0.289066E+00 0.516189E-02 - queue fft : 0.260898E+01 0.465889E-01 - queue fft (serial) : 0.141811E+01 0.253235E-01 - queue fft (message passing): 0.991589E+00 0.177069E-01 + exchange correlation : 0.278069E+00 0.351987E-02 + local pseudopotentials : 0.571012E-03 0.722801E-05 + non-local pseudopotentials : 0.323122E+01 0.409015E-01 + hartree potentials : 0.125983E-01 0.159472E-03 + ion-ion interaction : 0.118441E+01 0.149925E-01 + structure factors : 0.965209E-01 0.122178E-02 + phase factors : 0.758171E-04 0.959710E-06 + masking and packing : 0.353060E+00 0.446911E-02 + queue fft : 0.370162E+01 0.468559E-01 + queue fft (serial) : 0.198525E+01 0.251297E-01 + queue fft (message passing): 0.139948E+01 0.177149E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:50:53 2011 <<< -warning: line search wanted E= -208.499908 found E= -208.496506 Backtracked to alpha= 0.02 + >>> JOB COMPLETED AT Thu Apr 7 09:36:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.202 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242106 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232100E+03 -0.51418E-07 0.21350E-05 + 20 -0.2085232102E+03 -0.25309E-08 0.11523E-07 + 30 -0.2085232102E+03 -0.86878E-09 0.27746E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232102E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415872096E+02 ( 0.50331E+00/electron) + hartree energy : 0.4602630480E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250507884E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020376996E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474709091E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441972751E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280370525E+01 ( -0.68341E-01/electron) + V_Coul (planewave) : 0.9205260959E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788715211E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361797516E+00 + + orbital energies: + 0.7054582E+00 ( 19.197eV) + 0.6102401E+00 ( 16.606eV) + 0.5773369E+00 ( 15.710eV) + 0.5629117E+00 ( 15.318eV) + 0.5575042E+00 ( 15.171eV) + 0.5465338E+00 ( 14.872eV) + 0.5420557E+00 ( 14.750eV) + 0.5415870E+00 ( 14.737eV) + 0.5297751E+00 ( 14.416eV) + 0.5144088E+00 ( 13.998eV) + 0.5058292E+00 ( 13.764eV) + 0.4963094E+00 ( 13.505eV) + 0.4704242E+00 ( 12.801eV) + 0.4643418E+00 ( 12.635eV) + 0.4643307E+00 ( 12.635eV) + 0.4306341E+00 ( 11.718eV) + 0.4243491E+00 ( 11.547eV) + 0.4199877E+00 ( 11.429eV) + 0.4028494E+00 ( 10.962eV) + 0.3883799E+00 ( 10.568eV) + 0.3616751E+00 ( 9.842eV) + 0.3535764E+00 ( 9.621eV) + 0.3413809E+00 ( 9.290eV) + 0.3268917E+00 ( 8.895eV) + 0.3206163E+00 ( 8.724eV) + 0.3201855E+00 ( 8.713eV) + 0.3160142E+00 ( 8.599eV) + 0.2997161E+00 ( 8.156eV) + 0.2736376E+00 ( 7.446eV) + 0.2339973E+00 ( 6.367eV) + 0.2105422E+00 ( 5.729eV) + 0.2032181E+00 ( 5.530eV) + 0.1843210E+00 ( 5.016eV) + 0.1818213E+00 ( 4.948eV) + 0.1656744E+00 ( 4.508eV) + 0.1532262E+00 ( 4.170eV) + -0.5792762E-01 ( -1.576eV) + -0.9307831E-01 ( -2.533eV) + -0.1151174E+00 ( -3.133eV) + -0.1276386E+00 ( -3.473eV) + -0.1370396E+00 ( -3.729eV) + -0.1420302E+00 ( -3.865eV) + -0.1746352E+00 ( -4.752eV) + -0.2271281E+00 ( -6.181eV) + -0.2522799E+00 ( -6.865eV) + -0.2842448E+00 ( -7.735eV) + -0.3121144E+00 ( -8.493eV) + -0.3991464E+00 ( -10.861eV) + + Total PSPW energy : -0.2085232102E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304697E+01 + main loop : 0.893957E+01 + epilogue : 0.373440E-01 + total : 0.120239E+02 + cputime/step: 0.162538E+00 ( 55 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.693610E-01 0.126111E-02 + dot products : 0.173233E+01 0.314968E-01 + geodesic : 0.164379E+01 0.298871E-01 + ffm_dgemm : 0.273425E+00 0.497136E-02 + fmf_dgemm : 0.122459E+01 0.222652E-01 + m_diagonalize : 0.277138E-01 0.503887E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193624E+00 0.352044E-02 + local pseudopotentials : 0.557899E-03 0.101436E-04 + non-local pseudopotentials : 0.229480E+01 0.417236E-01 + hartree potentials : 0.875068E-02 0.159103E-03 + ion-ion interaction : 0.887767E+00 0.161412E-01 + structure factors : 0.694077E-01 0.126196E-02 + phase factors : 0.672340E-04 0.122244E-05 + masking and packing : 0.245767E+00 0.446850E-02 + queue fft : 0.255272E+01 0.464131E-01 + queue fft (serial) : 0.137686E+01 0.250337E-01 + queue fft (message passing): 0.957988E+00 0.174180E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:38 2011 <<< +warning: line search wanted E= -208.523217 found E= -208.521182 Backtracked to alpha= 0.01 -------- - Step 197 + Step 121 -------- @@ -250306,45 +175241,45 @@ warning: line search wanted E= -208.499908 found E= -208.496506 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.89383432 5.52874816 3.00267687 - 2 Si 14.0000 4.28223456 6.48039412 6.57764376 - 3 Si 14.0000 1.85617087 9.87697734 3.59602173 - 4 Si 14.0000 3.31989801 2.13216494 5.98429890 + 1 Si 14.0000 0.96682124 5.49085588 3.03266836 + 2 Si 14.0000 4.35232745 6.30739323 6.58479934 + 3 Si 14.0000 1.96234603 9.99759540 3.34148428 + 4 Si 14.0000 3.35680266 1.80065371 6.27598342 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.16980076 9.39151557 8.81264985 - 7 Mg 12.0000 4.00626812 2.61762671 0.76767078 - 8 O 8.0000 0.10433304 8.36995373 1.62121117 - 9 O 8.0000 5.07173585 3.63918854 7.95910947 - 10 O 8.0000 3.49744777 7.25370526 3.31381671 - 11 O 8.0000 1.67862111 4.75543702 6.26650392 - 12 O 8.0000 0.39509326 6.04035479 9.49261056 - 13 O 8.0000 4.78097563 5.96878749 0.08771007 - 14 O 8.0000 1.22965544 2.31628741 2.43132051 - 15 O 8.0000 3.94641345 9.69285486 7.14900012 - 16 O 8.0000 4.47038897 11.37322981 3.43706009 - 17 O 8.0000 0.70567992 0.63591247 6.14326054 - 18 O 8.0000 0.08507821 7.87691750 5.53293037 - 19 O 8.0000 5.09099068 4.13222478 4.04739026 - 20 H 1.0000 5.37896810 9.42171197 4.83514639 - 21 H 1.0000 -0.20289921 2.58743031 4.74517424 + 6 Mg 12.0000 1.22379427 9.14117209 8.74595724 + 7 Mg 12.0000 4.09535442 2.65707702 0.87151045 + 8 O 8.0000 0.09423791 8.31019688 1.64980537 + 9 O 8.0000 5.22491078 3.48805223 7.96766233 + 10 O 8.0000 3.44657682 7.26305548 3.48152713 + 11 O 8.0000 1.87257187 4.53519363 6.13594057 + 12 O 8.0000 0.56005197 5.82238133 9.54004937 + 13 O 8.0000 4.75909672 5.97586778 0.07741832 + 14 O 8.0000 1.26394094 2.11148283 2.34199165 + 15 O 8.0000 4.05520775 9.68676628 7.27547605 + 16 O 8.0000 4.59319761 11.30991197 3.58854091 + 17 O 8.0000 0.72595108 0.48833714 6.02892678 + 18 O 8.0000 0.11959963 7.69617414 5.63586174 + 19 O 8.0000 5.19954906 4.10207497 3.98160595 + 20 H 1.0000 5.59346986 9.23145618 4.86525196 + 21 H 1.0000 -0.27432117 2.56679293 4.75221574 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.701 0.097 0.000 > - a2=< 0.000 11.000 0.000 > - a3=< -1.525 0.912 9.580 > - a= 6.701 b= 11.000 c= 9.744 - alpha= 84.626 beta= 98.922 gamma= 89.174 - omega= 706.1 + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.202 gamma= 88.841 + omega= 708.9 reciprocal lattice vectors in a.u. - b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > + b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -250383,7 +175318,7 @@ warning: line search wanted E= -208.499908 found E= -208.496506 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:36:38 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -250443,20 +175378,20 @@ warning: line search wanted E= -208.499908 found E= -208.496506 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.701 0.097 0.000 > - a2=< 0.000 11.000 0.000 > - a3=< -1.525 0.912 9.580 > - reciprocal: b1=< 0.938 0.000 0.149 > - b2=< -0.008 0.571 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.701 b= 11.000 c= 9.744 - alpha= 84.626 beta= 98.922 gamma= 89.174 - omega= 706.1 + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.202 gamma= 88.841 + omega= 708.9 - density cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1616 waves 1616 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.64029227 + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242106 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -250471,82 +175406,82 @@ warning: line search wanted E= -208.499908 found E= -208.496506 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:36:38 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084998415E+03 -0.37501E-09 0.33452E-12 + 10 -0.2085232102E+03 -0.37861E-09 0.34999E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:36:39 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084998415E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2452338581E+02 ( 0.51090E+00/electron) - hartree energy : 0.4672920740E+02 ( 0.97353E+00/electron) - exc-corr energy : -0.5249727751E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016775299E+03 ( -0.96037E+01/ion) + total energy : -0.2085232102E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415872133E+02 ( 0.50331E+00/electron) + hartree energy : 0.4602630518E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250507892E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020376996E+03 ( -0.96208E+01/ion) - kinetic (planewave) : 0.1473983137E+03 ( 0.30708E+01/electron) - V_local (planewave) : -0.1452305612E+03 ( -0.30256E+01/electron) - V_nl (planewave) : -0.3221993920E+01 ( -0.67125E-01/electron) - V_Coul (planewave) : 0.9345841481E+02 ( 0.19471E+01/electron) - V_xc. (planewave) : -0.6788078751E+02 ( -0.14142E+01/electron) - Virial Coefficient : -0.8336250585E+00 + kinetic (planewave) : 0.1474709090E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441972757E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280370197E+01 ( -0.68341E-01/electron) + V_Coul (planewave) : 0.9205261037E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788715221E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361797491E+00 orbital energies: - 0.7278277E+00 ( 19.805eV) - 0.6142018E+00 ( 16.713eV) - 0.5871571E+00 ( 15.977eV) - 0.5757465E+00 ( 15.667eV) - 0.5657656E+00 ( 15.395eV) - 0.5552751E+00 ( 15.110eV) - 0.5521130E+00 ( 15.024eV) - 0.5391279E+00 ( 14.671eV) - 0.5355034E+00 ( 14.572eV) - 0.5219711E+00 ( 14.204eV) - 0.5139681E+00 ( 13.986eV) - 0.4895085E+00 ( 13.320eV) - 0.4802995E+00 ( 13.070eV) - 0.4748535E+00 ( 12.922eV) - 0.4583232E+00 ( 12.472eV) - 0.4337467E+00 ( 11.803eV) - 0.4282912E+00 ( 11.654eV) - 0.4217376E+00 ( 11.476eV) - 0.4101810E+00 ( 11.162eV) - 0.3834747E+00 ( 10.435eV) - 0.3647770E+00 ( 9.926eV) - 0.3596749E+00 ( 9.787eV) - 0.3404054E+00 ( 9.263eV) - 0.3316921E+00 ( 9.026eV) - 0.3226160E+00 ( 8.779eV) - 0.3212274E+00 ( 8.741eV) - 0.3104292E+00 ( 8.447eV) - 0.3001550E+00 ( 8.168eV) - 0.2849360E+00 ( 7.754eV) - 0.2422268E+00 ( 6.591eV) - 0.2051323E+00 ( 5.582eV) - 0.1992807E+00 ( 5.423eV) - 0.1883637E+00 ( 5.126eV) - 0.1783147E+00 ( 4.852eV) - 0.1697863E+00 ( 4.620eV) - 0.1548582E+00 ( 4.214eV) - -0.4714216E-01 ( -1.283eV) - -0.8521837E-01 ( -2.319eV) - -0.1080594E+00 ( -2.940eV) - -0.1282130E+00 ( -3.489eV) - -0.1310086E+00 ( -3.565eV) - -0.1444541E+00 ( -3.931eV) - -0.1692316E+00 ( -4.605eV) - -0.2289745E+00 ( -6.231eV) - -0.2439316E+00 ( -6.638eV) - -0.2923689E+00 ( -7.956eV) - -0.3023501E+00 ( -8.227eV) - -0.4003037E+00 ( -10.893eV) + 0.7054582E+00 ( 19.197eV) + 0.6102401E+00 ( 16.606eV) + 0.5773369E+00 ( 15.710eV) + 0.5629117E+00 ( 15.318eV) + 0.5575042E+00 ( 15.171eV) + 0.5465338E+00 ( 14.872eV) + 0.5420557E+00 ( 14.750eV) + 0.5415870E+00 ( 14.737eV) + 0.5297751E+00 ( 14.416eV) + 0.5144088E+00 ( 13.998eV) + 0.5058292E+00 ( 13.764eV) + 0.4963094E+00 ( 13.505eV) + 0.4704241E+00 ( 12.801eV) + 0.4643418E+00 ( 12.635eV) + 0.4643306E+00 ( 12.635eV) + 0.4306341E+00 ( 11.718eV) + 0.4243491E+00 ( 11.547eV) + 0.4199877E+00 ( 11.429eV) + 0.4028494E+00 ( 10.962eV) + 0.3883799E+00 ( 10.568eV) + 0.3616752E+00 ( 9.842eV) + 0.3535764E+00 ( 9.621eV) + 0.3413809E+00 ( 9.290eV) + 0.3268917E+00 ( 8.895eV) + 0.3206163E+00 ( 8.724eV) + 0.3201855E+00 ( 8.713eV) + 0.3160142E+00 ( 8.599eV) + 0.2997161E+00 ( 8.156eV) + 0.2736376E+00 ( 7.446eV) + 0.2339972E+00 ( 6.367eV) + 0.2105422E+00 ( 5.729eV) + 0.2032181E+00 ( 5.530eV) + 0.1843210E+00 ( 5.016eV) + 0.1818213E+00 ( 4.948eV) + 0.1656744E+00 ( 4.508eV) + 0.1532262E+00 ( 4.170eV) + -0.5792756E-01 ( -1.576eV) + -0.9307831E-01 ( -2.533eV) + -0.1151174E+00 ( -3.133eV) + -0.1276386E+00 ( -3.473eV) + -0.1370396E+00 ( -3.729eV) + -0.1420302E+00 ( -3.865eV) + -0.1746351E+00 ( -4.752eV) + -0.2271281E+00 ( -6.181eV) + -0.2522800E+00 ( -6.865eV) + -0.2842448E+00 ( -7.735eV) + -0.3121144E+00 ( -8.493eV) + -0.3991463E+00 ( -10.861eV) - Total PSPW energy : -0.2084998415E+03 + Total PSPW energy : -0.2085232102E+03 === Spin Contamination === @@ -250582,32 +175517,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00333 0.00121 -0.00228 ) - 2 Si ( 0.00333 -0.00121 0.00228 ) - 3 Si ( 0.00455 0.00986 -0.00268 ) - 4 Si ( -0.00455 -0.00986 0.00268 ) + 1 Si ( -0.00453 0.00085 0.00155 ) + 2 Si ( 0.00453 -0.00085 -0.00155 ) + 3 Si ( 0.00168 -0.00104 0.00191 ) + 4 Si ( -0.00168 0.00104 -0.00191 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00347 -0.00007 0.00164 ) - 7 Mg ( -0.00347 0.00007 -0.00164 ) - 8 O ( -0.00627 0.00856 -0.01100 ) - 9 O ( 0.00627 -0.00856 0.01100 ) - 10 O ( 0.00010 -0.00496 0.00647 ) - 11 O ( -0.00010 0.00496 -0.00647 ) - 12 O ( 0.00458 0.01384 0.00891 ) - 13 O ( -0.00458 -0.01384 -0.00891 ) - 14 O ( -0.00072 0.01572 -0.01085 ) - 15 O ( 0.00072 -0.01572 0.01085 ) - 16 O ( 0.00200 0.00262 -0.00176 ) - 17 O ( -0.00200 -0.00262 0.00176 ) - 18 O ( 0.00846 -0.01089 0.00487 ) - 19 O ( -0.00846 0.01089 -0.00487 ) - 20 H ( 0.00387 0.00747 0.00122 ) - 21 H ( -0.00387 -0.00747 -0.00122 ) + 6 Mg ( -0.00194 -0.00062 -0.00304 ) + 7 Mg ( 0.00194 0.00062 0.00304 ) + 8 O ( 0.00300 -0.00864 -0.00051 ) + 9 O ( -0.00300 0.00864 0.00051 ) + 10 O ( 0.00205 0.00457 -0.01163 ) + 11 O ( -0.00205 -0.00457 0.01163 ) + 12 O ( -0.00398 -0.00764 0.00886 ) + 13 O ( 0.00398 0.00764 -0.00886 ) + 14 O ( -0.00325 0.00533 0.00091 ) + 15 O ( 0.00325 -0.00533 -0.00091 ) + 16 O ( 0.00103 0.00758 -0.01054 ) + 17 O ( -0.00103 -0.00758 0.01054 ) + 18 O ( -0.00878 -0.00726 0.00528 ) + 19 O ( 0.00878 0.00726 -0.00528 ) + 20 H ( -0.00139 0.00222 0.00019 ) + 21 H ( 0.00139 -0.00222 -0.00019 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.531937E-01 - |F|/nion = 0.253304E-02 - max|Fatom|= 0.191157E-01 ( 0.983eV/Angstrom) + |F| = 0.403897E-01 + |F|/nion = 0.192332E-02 + max|Fatom|= 0.130272E-01 ( 0.670eV/Angstrom) pseudopotential is not correctly formatted: @@ -250634,23 +175569,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.01298 0.01428 0.02315 ) - ( 0.02461 -0.01855 -0.00952 ) - ( 0.03643 -0.00982 0.01464 ) + S = ( 0.00066 -0.00544 0.00515 ) + ( -0.01146 0.00401 -0.01502 ) + ( 0.00676 -0.01308 -0.00290 ) =================================================== - |S| = 0.59889E-01 - pressure = 0.302E-02 au - = 0.889E+00 Mbar - = 0.889E+02 GPa - = 0.877E+06 atm + |S| = 0.25594E-01 + pressure = 0.592E-03 au + = 0.174E+00 Mbar + = 0.174E+02 GPa + = 0.172E+06 atm - dE/da = 0.01333 - dE/db = -0.01855 - dE/dc = 0.00988 - dE/dalpha = 0.10941 - dE/dbeta = -0.24528 - dE/dgamma = -0.13987 + dE/da = 0.00043 + dE/db = 0.00401 + dE/dc = -0.00469 + dE/dalpha = 0.14489 + dE/dbeta = -0.04562 + dE/dgamma = 0.08061 output psi filename:/scratch/talc2/talc2.movecs @@ -250659,44 +175594,36781 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220674E+00 - main loop : 0.554691E+01 - epilogue : 0.364809E-01 - total : 0.580407E+01 - cputime/step: 0.138673E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223293E+00 + main loop : 0.557403E+01 + epilogue : 0.387280E-01 + total : 0.583605E+01 + cputime/step: 0.139351E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.329287E-01 0.823218E-02 - dot products : 0.331862E+00 0.829654E-01 - geodesic : 0.421059E-01 0.105265E-01 - ffm_dgemm : 0.139639E-01 0.349098E-02 - fmf_dgemm : 0.392139E-01 0.980347E-02 - m_diagonalize : 0.248718E-02 0.621796E-03 + FFTs : 0.347078E-01 0.867695E-02 + dot products : 0.351572E+00 0.878929E-01 + geodesic : 0.461986E-01 0.115497E-01 + ffm_dgemm : 0.138049E-01 0.345123E-02 + fmf_dgemm : 0.427358E-01 0.106840E-01 + m_diagonalize : 0.247192E-02 0.617981E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141511E-01 0.353777E-02 - local pseudopotentials : 0.480008E-02 0.120002E-02 - non-local pseudopotentials : 0.537704E+00 0.134426E+00 - hartree potentials : 0.571012E-03 0.142753E-03 - ion-ion interaction : 0.124022E+01 0.310055E+00 - structure factors : 0.316033E-01 0.790083E-02 - phase factors : 0.586510E-04 0.146627E-04 - masking and packing : 0.439646E-01 0.109912E-01 - queue fft : 0.180063E+00 0.450158E-01 - queue fft (serial) : 0.999770E-01 0.249943E-01 - queue fft (message passing): 0.656993E-01 0.164248E-01 + exchange correlation : 0.140891E-01 0.352228E-02 + local pseudopotentials : 0.435805E-02 0.108951E-02 + non-local pseudopotentials : 0.575734E+00 0.143933E+00 + hartree potentials : 0.672817E-03 0.168204E-03 + ion-ion interaction : 0.124372E+01 0.310931E+00 + structure factors : 0.313230E-01 0.783074E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.449901E-01 0.112475E-01 + queue fft : 0.184597E+00 0.461494E-01 + queue fft (serial) : 0.101111E+00 0.252777E-01 + queue fft (message passing): 0.679767E-01 0.169942E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:50:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:36:44 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 197 -208.49984151 -6.5D-05 0.24528 0.07278 0.00007 0.00055 10811.4 +@ 121 -208.52321017 -6.5D-06 0.14489 0.05169 0.00000 0.00002 8908.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990737120930 48.00000000000000 9.2628790703486175E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.145 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.425 0.710 9.614 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.959 c= 9.745 + alpha= 85.820 beta= 98.315 gamma= 88.768 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64260802 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085120299E+03 -0.17249E-04 0.37975E-02 + 20 -0.2085120632E+03 -0.32364E-06 0.13893E-05 + 30 -0.2085120640E+03 -0.12166E-07 0.21642E-07 + 40 -0.2085120640E+03 -0.91312E-09 0.44413E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085120640E+03 ( -0.99291E+01/ion) + total orbital energy: 0.2421298948E+02 ( 0.50444E+00/electron) + hartree energy : 0.4602092565E+02 ( 0.95877E+00/electron) + exc-corr energy : -0.5250707679E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020867869E+03 ( -0.96232E+01/ion) + + kinetic (planewave) : 0.1474668739E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441361720E+03 ( -0.30028E+01/electron) + V_nl (planewave) : -0.3269827988E+01 ( -0.68121E-01/electron) + V_Coul (planewave) : 0.9204185130E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6788973579E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8358072642E+00 + + orbital energies: + 0.7050514E+00 ( 19.186eV) + 0.6103615E+00 ( 16.609eV) + 0.5787206E+00 ( 15.748eV) + 0.5637425E+00 ( 15.340eV) + 0.5585027E+00 ( 15.198eV) + 0.5463935E+00 ( 14.868eV) + 0.5433348E+00 ( 14.785eV) + 0.5430180E+00 ( 14.776eV) + 0.5305733E+00 ( 14.438eV) + 0.5158214E+00 ( 14.036eV) + 0.5059805E+00 ( 13.769eV) + 0.4957321E+00 ( 13.490eV) + 0.4708267E+00 ( 12.812eV) + 0.4654364E+00 ( 12.665eV) + 0.4647454E+00 ( 12.646eV) + 0.4321837E+00 ( 11.760eV) + 0.4250892E+00 ( 11.567eV) + 0.4201884E+00 ( 11.434eV) + 0.4035301E+00 ( 10.981eV) + 0.3893351E+00 ( 10.594eV) + 0.3619472E+00 ( 9.849eV) + 0.3543471E+00 ( 9.642eV) + 0.3410623E+00 ( 9.281eV) + 0.3276542E+00 ( 8.916eV) + 0.3207049E+00 ( 8.727eV) + 0.3202775E+00 ( 8.715eV) + 0.3169149E+00 ( 8.624eV) + 0.3002825E+00 ( 8.171eV) + 0.2741085E+00 ( 7.459eV) + 0.2344636E+00 ( 6.380eV) + 0.2105310E+00 ( 5.729eV) + 0.2038575E+00 ( 5.547eV) + 0.1841783E+00 ( 5.012eV) + 0.1826326E+00 ( 4.970eV) + 0.1668366E+00 ( 4.540eV) + 0.1546535E+00 ( 4.208eV) + -0.5691645E-01 ( -1.549eV) + -0.9292918E-01 ( -2.529eV) + -0.1147999E+00 ( -3.124eV) + -0.1278644E+00 ( -3.479eV) + -0.1358854E+00 ( -3.698eV) + -0.1422465E+00 ( -3.871eV) + -0.1740575E+00 ( -4.736eV) + -0.2273029E+00 ( -6.185eV) + -0.2517965E+00 ( -6.852eV) + -0.2838344E+00 ( -7.724eV) + -0.3103309E+00 ( -8.445eV) + -0.3985608E+00 ( -10.845eV) + + Total PSPW energy : -0.2085120640E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307785E+01 + main loop : 0.126520E+02 + epilogue : 0.378280E-01 + total : 0.157677E+02 + cputime/step: 0.148847E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.105970E+00 0.124671E-02 + dot products : 0.238492E+01 0.280579E-01 + geodesic : 0.223140E+01 0.262518E-01 + ffm_dgemm : 0.435647E+00 0.512526E-02 + fmf_dgemm : 0.179451E+01 0.211119E-01 + m_diagonalize : 0.437160E-01 0.514305E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.301375E+00 0.354559E-02 + local pseudopotentials : 0.606060E-03 0.713012E-05 + non-local pseudopotentials : 0.311786E+01 0.366807E-01 + hartree potentials : 0.127184E-01 0.149629E-03 + ion-ion interaction : 0.119040E+01 0.140048E-01 + structure factors : 0.953178E-01 0.112139E-02 + phase factors : 0.560284E-04 0.659157E-06 + masking and packing : 0.374753E+00 0.440886E-02 + queue fft : 0.385645E+01 0.453700E-01 + queue fft (serial) : 0.215089E+01 0.253046E-01 + queue fft (message passing): 0.138496E+01 0.162936E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:00 2011 <<< + Line search: + step= 1.00 grad=-1.5D-03 hess= 1.3D-02 energy= -208.512064 mode=bracket + new step= 0.06 predicted energy= -208.523254 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.406 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.875 beta= 98.209 gamma= 88.837 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243200 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212191E+03 -0.16677E-04 0.33589E-02 + 20 -0.2085212510E+03 -0.28920E-06 0.12152E-05 + 30 -0.2085212516E+03 -0.10450E-07 0.16597E-07 + 40 -0.2085212516E+03 -0.79734E-09 0.42231E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212516E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416217797E+02 ( 0.50338E+00/electron) + hartree energy : 0.4602482944E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250492002E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020406150E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474660394E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441904479E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276137579E+01 ( -0.68253E-01/electron) + V_Coul (planewave) : 0.9204965889E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788693488E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361508991E+00 + + orbital energies: + 0.7054273E+00 ( 19.196eV) + 0.6102381E+00 ( 16.606eV) + 0.5774277E+00 ( 15.713eV) + 0.5629216E+00 ( 15.318eV) + 0.5574967E+00 ( 15.170eV) + 0.5465546E+00 ( 14.873eV) + 0.5421670E+00 ( 14.753eV) + 0.5419036E+00 ( 14.746eV) + 0.5298069E+00 ( 14.417eV) + 0.5144801E+00 ( 14.000eV) + 0.5058263E+00 ( 13.764eV) + 0.4962830E+00 ( 13.505eV) + 0.4704459E+00 ( 12.802eV) + 0.4644181E+00 ( 12.638eV) + 0.4643702E+00 ( 12.636eV) + 0.4307210E+00 ( 11.721eV) + 0.4243207E+00 ( 11.546eV) + 0.4200302E+00 ( 11.430eV) + 0.4029426E+00 ( 10.965eV) + 0.3884675E+00 ( 10.571eV) + 0.3616952E+00 ( 9.842eV) + 0.3537086E+00 ( 9.625eV) + 0.3413477E+00 ( 9.289eV) + 0.3269341E+00 ( 8.896eV) + 0.3206192E+00 ( 8.725eV) + 0.3201959E+00 ( 8.713eV) + 0.3160790E+00 ( 8.601eV) + 0.2997616E+00 ( 8.157eV) + 0.2736430E+00 ( 7.446eV) + 0.2339991E+00 ( 6.367eV) + 0.2105530E+00 ( 5.729eV) + 0.2032765E+00 ( 5.531eV) + 0.1842991E+00 ( 5.015eV) + 0.1818694E+00 ( 4.949eV) + 0.1657540E+00 ( 4.510eV) + 0.1532989E+00 ( 4.172eV) + -0.5788893E-01 ( -1.575eV) + -0.9310349E-01 ( -2.533eV) + -0.1151147E+00 ( -3.132eV) + -0.1276676E+00 ( -3.474eV) + -0.1369816E+00 ( -3.727eV) + -0.1420564E+00 ( -3.866eV) + -0.1746201E+00 ( -4.752eV) + -0.2271491E+00 ( -6.181eV) + -0.2522580E+00 ( -6.864eV) + -0.2842290E+00 ( -7.734eV) + -0.3120102E+00 ( -8.490eV) + -0.3991152E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212516E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307007E+01 + main loop : 0.132583E+02 + epilogue : 0.373878E-01 + total : 0.163657E+02 + cputime/step: 0.159738E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.103354E+00 0.124523E-02 + dot products : 0.261439E+01 0.314987E-01 + geodesic : 0.245476E+01 0.295754E-01 + ffm_dgemm : 0.441436E+00 0.531851E-02 + fmf_dgemm : 0.189062E+01 0.227786E-01 + m_diagonalize : 0.443106E-01 0.533862E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.293917E+00 0.354117E-02 + local pseudopotentials : 0.555038E-03 0.668721E-05 + non-local pseudopotentials : 0.340294E+01 0.409993E-01 + hartree potentials : 0.131955E-01 0.158982E-03 + ion-ion interaction : 0.118909E+01 0.143263E-01 + structure factors : 0.991673E-01 0.119479E-02 + phase factors : 0.619888E-04 0.746853E-06 + masking and packing : 0.365543E+00 0.440413E-02 + queue fft : 0.386022E+01 0.465086E-01 + queue fft (serial) : 0.209218E+01 0.252070E-01 + queue fft (message passing): 0.144131E+01 0.173651E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.204 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211843E+03 -0.32348E-07 0.73214E-05 + 20 -0.2085211844E+03 -0.60056E-09 0.22971E-08 + 30 -0.2085211844E+03 -0.25949E-09 0.19118E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085211844E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415991949E+02 ( 0.50333E+00/electron) + hartree energy : 0.4602462811E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250472452E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020384288E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474648556E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441916875E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275827345E+01 ( -0.68246E-01/electron) + V_Coul (planewave) : 0.9204925622E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788667750E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361648992E+00 + + orbital energies: + 0.7054448E+00 ( 19.196eV) + 0.6102265E+00 ( 16.605eV) + 0.5773614E+00 ( 15.711eV) + 0.5628938E+00 ( 15.317eV) + 0.5574915E+00 ( 15.170eV) + 0.5465573E+00 ( 14.873eV) + 0.5421237E+00 ( 14.752eV) + 0.5418631E+00 ( 14.745eV) + 0.5297702E+00 ( 14.416eV) + 0.5144142E+00 ( 13.998eV) + 0.5058153E+00 ( 13.764eV) + 0.4963027E+00 ( 13.505eV) + 0.4704257E+00 ( 12.801eV) + 0.4643715E+00 ( 12.636eV) + 0.4643476E+00 ( 12.636eV) + 0.4306575E+00 ( 11.719eV) + 0.4243012E+00 ( 11.546eV) + 0.4200398E+00 ( 11.430eV) + 0.4029185E+00 ( 10.964eV) + 0.3884269E+00 ( 10.570eV) + 0.3616884E+00 ( 9.842eV) + 0.3536870E+00 ( 9.624eV) + 0.3413591E+00 ( 9.289eV) + 0.3269078E+00 ( 8.896eV) + 0.3206237E+00 ( 8.725eV) + 0.3201871E+00 ( 8.713eV) + 0.3160397E+00 ( 8.600eV) + 0.2997356E+00 ( 8.156eV) + 0.2736296E+00 ( 7.446eV) + 0.2339767E+00 ( 6.367eV) + 0.2105511E+00 ( 5.729eV) + 0.2032477E+00 ( 5.531eV) + 0.1843021E+00 ( 5.015eV) + 0.1818306E+00 ( 4.948eV) + 0.1657064E+00 ( 4.509eV) + 0.1532306E+00 ( 4.170eV) + -0.5793712E-01 ( -1.577eV) + -0.9311412E-01 ( -2.534eV) + -0.1151324E+00 ( -3.133eV) + -0.1276640E+00 ( -3.474eV) + -0.1370364E+00 ( -3.729eV) + -0.1420506E+00 ( -3.865eV) + -0.1746497E+00 ( -4.752eV) + -0.2271448E+00 ( -6.181eV) + -0.2522822E+00 ( -6.865eV) + -0.2842488E+00 ( -7.735eV) + -0.3120927E+00 ( -8.493eV) + -0.3991436E+00 ( -10.861eV) + + Total PSPW energy : -0.2085211844E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306140E+01 + main loop : 0.827884E+01 + epilogue : 0.364861E-01 + total : 0.113767E+02 + cputime/step: 0.165577E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.637577E-01 0.127515E-02 + dot products : 0.161264E+01 0.322527E-01 + geodesic : 0.148446E+01 0.296892E-01 + ffm_dgemm : 0.249960E+00 0.499919E-02 + fmf_dgemm : 0.108323E+01 0.216646E-01 + m_diagonalize : 0.254581E-01 0.509162E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177031E+00 0.354062E-02 + local pseudopotentials : 0.569105E-03 0.113821E-04 + non-local pseudopotentials : 0.210700E+01 0.421399E-01 + hartree potentials : 0.788808E-02 0.157762E-03 + ion-ion interaction : 0.891624E+00 0.178325E-01 + structure factors : 0.675063E-01 0.135013E-02 + phase factors : 0.679493E-04 0.135899E-05 + masking and packing : 0.228390E+00 0.456781E-02 + queue fft : 0.234925E+01 0.469850E-01 + queue fft (serial) : 0.126093E+01 0.252187E-01 + queue fft (message passing): 0.887151E+00 0.177430E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.404 0.700 9.618 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.879 beta= 98.201 gamma= 88.842 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64241832 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231880E+03 -0.70249E-07 0.50018E-05 + 20 -0.2085231882E+03 -0.33775E-08 0.17073E-07 + 30 -0.2085231882E+03 -0.89445E-09 0.62553E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231882E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415796275E+02 ( 0.50329E+00/electron) + hartree energy : 0.4602623295E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250501271E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020369703E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474705061E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441976847E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280259602E+01 ( -0.68339E-01/electron) + V_Coul (planewave) : 0.9205246589E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788706495E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361844454E+00 + + orbital energies: + 0.7054641E+00 ( 19.197eV) + 0.6102363E+00 ( 16.606eV) + 0.5773147E+00 ( 15.710eV) + 0.5629023E+00 ( 15.317eV) + 0.5575024E+00 ( 15.171eV) + 0.5465348E+00 ( 14.872eV) + 0.5420410E+00 ( 14.750eV) + 0.5415733E+00 ( 14.737eV) + 0.5297626E+00 ( 14.416eV) + 0.5143869E+00 ( 13.997eV) + 0.5058254E+00 ( 13.764eV) + 0.4963160E+00 ( 13.506eV) + 0.4704175E+00 ( 12.801eV) + 0.4643263E+00 ( 12.635eV) + 0.4643231E+00 ( 12.635eV) + 0.4306130E+00 ( 11.718eV) + 0.4243427E+00 ( 11.547eV) + 0.4199906E+00 ( 11.429eV) + 0.4028413E+00 ( 10.962eV) + 0.3883660E+00 ( 10.568eV) + 0.3616728E+00 ( 9.842eV) + 0.3535691E+00 ( 9.621eV) + 0.3413847E+00 ( 9.290eV) + 0.3268830E+00 ( 8.895eV) + 0.3206177E+00 ( 8.725eV) + 0.3201823E+00 ( 8.713eV) + 0.3160009E+00 ( 8.599eV) + 0.2997073E+00 ( 8.156eV) + 0.2736332E+00 ( 7.446eV) + 0.2339898E+00 ( 6.367eV) + 0.2105416E+00 ( 5.729eV) + 0.2032086E+00 ( 5.530eV) + 0.1843220E+00 ( 5.016eV) + 0.1818084E+00 ( 4.947eV) + 0.1656583E+00 ( 4.508eV) + 0.1532031E+00 ( 4.169eV) + -0.5794413E-01 ( -1.577eV) + -0.9308196E-01 ( -2.533eV) + -0.1151234E+00 ( -3.133eV) + -0.1276374E+00 ( -3.473eV) + -0.1370578E+00 ( -3.730eV) + -0.1420283E+00 ( -3.865eV) + -0.1746449E+00 ( -4.752eV) + -0.2271266E+00 ( -6.180eV) + -0.2522880E+00 ( -6.865eV) + -0.2842513E+00 ( -7.735eV) + -0.3121423E+00 ( -8.494eV) + -0.3991559E+00 ( -10.862eV) + + Total PSPW energy : -0.2085231882E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306262E+01 + main loop : 0.933926E+01 + epilogue : 0.370800E-01 + total : 0.124390E+02 + cputime/step: 0.163847E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.721116E-01 0.126512E-02 + dot products : 0.181021E+01 0.317580E-01 + geodesic : 0.156500E+01 0.274562E-01 + ffm_dgemm : 0.290650E+00 0.509912E-02 + fmf_dgemm : 0.130609E+01 0.229139E-01 + m_diagonalize : 0.294108E-01 0.515980E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201555E+00 0.353605E-02 + local pseudopotentials : 0.556946E-03 0.977098E-05 + non-local pseudopotentials : 0.251537E+01 0.441293E-01 + hartree potentials : 0.931740E-02 0.163463E-03 + ion-ion interaction : 0.890529E+00 0.156233E-01 + structure factors : 0.727036E-01 0.127550E-02 + phase factors : 0.638962E-04 0.112099E-05 + masking and packing : 0.260365E+00 0.456781E-02 + queue fft : 0.270219E+01 0.474068E-01 + queue fft (serial) : 0.143646E+01 0.252011E-01 + queue fft (message passing): 0.103140E+01 0.180948E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995495536703 48.00000000000000 4.5044632969393206E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.204 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211847E+03 -0.54400E-07 0.40208E-05 + 20 -0.2085211848E+03 -0.23684E-08 0.13324E-07 + 30 -0.2085211848E+03 -0.86926E-09 0.35060E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085211848E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415991685E+02 ( 0.50333E+00/electron) + hartree energy : 0.4602453299E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250471866E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020385194E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474648281E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441914775E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275830449E+01 ( -0.68246E-01/electron) + V_Coul (planewave) : 0.9204906598E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788666932E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361648865E+00 + + orbital energies: + 0.7054465E+00 ( 19.196eV) + 0.6102278E+00 ( 16.605eV) + 0.5773610E+00 ( 15.711eV) + 0.5628938E+00 ( 15.317eV) + 0.5574911E+00 ( 15.170eV) + 0.5465589E+00 ( 14.873eV) + 0.5421240E+00 ( 14.752eV) + 0.5418631E+00 ( 14.745eV) + 0.5297696E+00 ( 14.416eV) + 0.5144143E+00 ( 13.998eV) + 0.5058140E+00 ( 13.764eV) + 0.4963018E+00 ( 13.505eV) + 0.4704262E+00 ( 12.801eV) + 0.4643700E+00 ( 12.636eV) + 0.4643490E+00 ( 12.636eV) + 0.4306556E+00 ( 11.719eV) + 0.4243006E+00 ( 11.546eV) + 0.4200394E+00 ( 11.430eV) + 0.4029195E+00 ( 10.964eV) + 0.3884271E+00 ( 10.570eV) + 0.3616888E+00 ( 9.842eV) + 0.3536872E+00 ( 9.624eV) + 0.3413591E+00 ( 9.289eV) + 0.3269070E+00 ( 8.896eV) + 0.3206232E+00 ( 8.725eV) + 0.3201865E+00 ( 8.713eV) + 0.3160405E+00 ( 8.600eV) + 0.2997357E+00 ( 8.156eV) + 0.2736283E+00 ( 7.446eV) + 0.2339760E+00 ( 6.367eV) + 0.2105522E+00 ( 5.729eV) + 0.2032469E+00 ( 5.531eV) + 0.1843029E+00 ( 5.015eV) + 0.1818320E+00 ( 4.948eV) + 0.1657059E+00 ( 4.509eV) + 0.1532306E+00 ( 4.170eV) + -0.5793763E-01 ( -1.577eV) + -0.9311371E-01 ( -2.534eV) + -0.1151326E+00 ( -3.133eV) + -0.1276635E+00 ( -3.474eV) + -0.1370366E+00 ( -3.729eV) + -0.1420500E+00 ( -3.865eV) + -0.1746509E+00 ( -4.753eV) + -0.2271464E+00 ( -6.181eV) + -0.2522815E+00 ( -6.865eV) + -0.2842479E+00 ( -7.735eV) + -0.3120933E+00 ( -8.493eV) + -0.3991435E+00 ( -10.861eV) + + Total PSPW energy : -0.2085211848E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305918E+01 + main loop : 0.837165E+01 + epilogue : 0.367980E-01 + total : 0.114676E+02 + cputime/step: 0.157956E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.667102E-01 0.125868E-02 + dot products : 0.155597E+01 0.293580E-01 + geodesic : 0.139809E+01 0.263790E-01 + ffm_dgemm : 0.272826E+00 0.514766E-02 + fmf_dgemm : 0.115822E+01 0.218532E-01 + m_diagonalize : 0.278900E-01 0.526226E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187330E+00 0.353452E-02 + local pseudopotentials : 0.547886E-03 0.103375E-04 + non-local pseudopotentials : 0.210696E+01 0.397540E-01 + hartree potentials : 0.825143E-02 0.155687E-03 + ion-ion interaction : 0.890383E+00 0.167997E-01 + structure factors : 0.682516E-01 0.128777E-02 + phase factors : 0.622272E-04 0.117410E-05 + masking and packing : 0.242545E+00 0.457633E-02 + queue fft : 0.247608E+01 0.467186E-01 + queue fft (serial) : 0.134394E+01 0.253573E-01 + queue fft (message passing): 0.924024E+00 0.174344E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.204 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211858E+03 -0.24909E-09 0.35781E-07 + 20 -0.2085211858E+03 -0.17499E-09 0.14278E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085211858E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415994476E+02 ( 0.50333E+00/electron) + hartree energy : 0.4602437639E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250470701E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020387005E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474647673E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441911166E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275805229E+01 ( -0.68246E-01/electron) + V_Coul (planewave) : 0.9204875278E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788665344E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361646297E+00 + + orbital energies: + 0.7054480E+00 ( 19.196eV) + 0.6102302E+00 ( 16.605eV) + 0.5773604E+00 ( 15.711eV) + 0.5628933E+00 ( 15.317eV) + 0.5574899E+00 ( 15.170eV) + 0.5465621E+00 ( 14.873eV) + 0.5421250E+00 ( 14.752eV) + 0.5418635E+00 ( 14.745eV) + 0.5297690E+00 ( 14.416eV) + 0.5144144E+00 ( 13.998eV) + 0.5058121E+00 ( 13.764eV) + 0.4963003E+00 ( 13.505eV) + 0.4704272E+00 ( 12.801eV) + 0.4643675E+00 ( 12.636eV) + 0.4643524E+00 ( 12.636eV) + 0.4306524E+00 ( 11.719eV) + 0.4243002E+00 ( 11.546eV) + 0.4200391E+00 ( 11.430eV) + 0.4029217E+00 ( 10.964eV) + 0.3884280E+00 ( 10.570eV) + 0.3616898E+00 ( 9.842eV) + 0.3536878E+00 ( 9.624eV) + 0.3413596E+00 ( 9.289eV) + 0.3269054E+00 ( 8.896eV) + 0.3206228E+00 ( 8.725eV) + 0.3201855E+00 ( 8.713eV) + 0.3160421E+00 ( 8.600eV) + 0.2997366E+00 ( 8.156eV) + 0.2736259E+00 ( 7.446eV) + 0.2339748E+00 ( 6.367eV) + 0.2105551E+00 ( 5.730eV) + 0.2032461E+00 ( 5.531eV) + 0.1843046E+00 ( 5.015eV) + 0.1818352E+00 ( 4.948eV) + 0.1657056E+00 ( 4.509eV) + 0.1532322E+00 ( 4.170eV) + -0.5793693E-01 ( -1.577eV) + -0.9311353E-01 ( -2.534eV) + -0.1151325E+00 ( -3.133eV) + -0.1276624E+00 ( -3.474eV) + -0.1370364E+00 ( -3.729eV) + -0.1420489E+00 ( -3.865eV) + -0.1746526E+00 ( -4.753eV) + -0.2271494E+00 ( -6.181eV) + -0.2522795E+00 ( -6.865eV) + -0.2842457E+00 ( -7.735eV) + -0.3120928E+00 ( -8.493eV) + -0.3991425E+00 ( -10.861eV) + + Total PSPW energy : -0.2085211858E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224730E+00 + main loop : 0.476946E+01 + epilogue : 0.370500E-01 + total : 0.503124E+01 + cputime/step: 0.170338E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.368600E-01 0.131643E-02 + dot products : 0.894271E+00 0.319382E-01 + geodesic : 0.733676E+00 0.262027E-01 + ffm_dgemm : 0.133512E+00 0.476829E-02 + fmf_dgemm : 0.580358E+00 0.207271E-01 + m_diagonalize : 0.136995E-01 0.489269E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.990427E-01 0.353724E-02 + local pseudopotentials : 0.551939E-03 0.197121E-04 + non-local pseudopotentials : 0.123466E+01 0.440950E-01 + hartree potentials : 0.453806E-02 0.162074E-03 + ion-ion interaction : 0.594290E+00 0.212246E-01 + structure factors : 0.427258E-01 0.152592E-02 + phase factors : 0.727177E-04 0.259706E-05 + masking and packing : 0.136180E+00 0.486356E-02 + queue fft : 0.134113E+01 0.478974E-01 + queue fft (serial) : 0.708174E+00 0.252919E-01 + queue fft (message passing): 0.517060E+00 0.184664E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:56 2011 <<< +warning: line search wanted E= -208.523254 found E= -208.521252 Giving up search, set alpha= 0.01 + + -------- + Step 122 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96675759 5.49088524 3.03269718 + 2 Si 14.0000 4.35223943 6.30747670 6.58474421 + 3 Si 14.0000 1.96229773 9.99762213 3.34146897 + 4 Si 14.0000 3.35669929 1.80073981 6.27597242 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22364168 9.14122415 8.74590558 + 7 Mg 12.0000 4.09535534 2.65713779 0.87153581 + 8 O 8.0000 0.09422229 8.31015552 1.64979465 + 9 O 8.0000 5.22477473 3.48820642 7.96764674 + 10 O 8.0000 3.44655231 7.26310602 3.48140743 + 11 O 8.0000 1.87244470 4.53525592 6.13603396 + 12 O 8.0000 0.55988371 5.82242060 9.54009771 + 13 O 8.0000 4.75911331 5.97594134 0.07734368 + 14 O 8.0000 1.26389504 2.11158099 2.34200117 + 15 O 8.0000 4.05510198 9.68678095 7.27544022 + 16 O 8.0000 4.59312710 11.31000944 3.58850742 + 17 O 8.0000 0.72586992 0.48835250 6.02893397 + 18 O 8.0000 0.11951045 7.69619803 5.63581363 + 19 O 8.0000 5.19948657 4.10216391 3.98162776 + 20 H 1.0000 5.59336261 9.23160869 4.86522420 + 21 H 1.0000 -0.27436559 2.56675325 4.75221719 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.203 gamma= 88.840 + omega= 708.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.878 beta= 98.203 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242242 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232210E+03 -0.47125E-07 0.18461E-05 + 20 -0.2085232211E+03 -0.23347E-08 0.10351E-07 + 30 -0.2085232211E+03 -0.75184E-09 0.26854E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232211E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415909850E+02 ( 0.50331E+00/electron) + hartree energy : 0.4602633901E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250511151E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020380642E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474711083E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441970668E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280425966E+01 ( -0.68342E-01/electron) + V_Coul (planewave) : 0.9205267803E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788719513E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361774128E+00 + + orbital energies: + 0.7054553E+00 ( 19.197eV) + 0.6102419E+00 ( 16.606eV) + 0.5773480E+00 ( 15.711eV) + 0.5629163E+00 ( 15.318eV) + 0.5575050E+00 ( 15.171eV) + 0.5465332E+00 ( 14.872eV) + 0.5420630E+00 ( 14.750eV) + 0.5415938E+00 ( 14.738eV) + 0.5297813E+00 ( 14.416eV) + 0.5144197E+00 ( 13.998eV) + 0.5058311E+00 ( 13.764eV) + 0.4963061E+00 ( 13.505eV) + 0.4704275E+00 ( 12.801eV) + 0.4643496E+00 ( 12.636eV) + 0.4643344E+00 ( 12.635eV) + 0.4306446E+00 ( 11.719eV) + 0.4243523E+00 ( 11.547eV) + 0.4199862E+00 ( 11.428eV) + 0.4028534E+00 ( 10.962eV) + 0.3883868E+00 ( 10.569eV) + 0.3616763E+00 ( 9.842eV) + 0.3535800E+00 ( 9.621eV) + 0.3413790E+00 ( 9.289eV) + 0.3268960E+00 ( 8.895eV) + 0.3206156E+00 ( 8.724eV) + 0.3201870E+00 ( 8.713eV) + 0.3160208E+00 ( 8.599eV) + 0.2997204E+00 ( 8.156eV) + 0.2736398E+00 ( 7.446eV) + 0.2340009E+00 ( 6.368eV) + 0.2105425E+00 ( 5.729eV) + 0.2032229E+00 ( 5.530eV) + 0.1843204E+00 ( 5.016eV) + 0.1818278E+00 ( 4.948eV) + 0.1656824E+00 ( 4.508eV) + 0.1532378E+00 ( 4.170eV) + -0.5791935E-01 ( -1.576eV) + -0.9307656E-01 ( -2.533eV) + -0.1151145E+00 ( -3.132eV) + -0.1276393E+00 ( -3.473eV) + -0.1370304E+00 ( -3.729eV) + -0.1420312E+00 ( -3.865eV) + -0.1746303E+00 ( -4.752eV) + -0.2271289E+00 ( -6.181eV) + -0.2522759E+00 ( -6.865eV) + -0.2842415E+00 ( -7.735eV) + -0.3121005E+00 ( -8.493eV) + -0.3991416E+00 ( -10.861eV) + + Total PSPW energy : -0.2085232211E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00453 0.00085 0.00155 ) + 2 Si ( 0.00453 -0.00085 -0.00155 ) + 3 Si ( 0.00168 -0.00105 0.00191 ) + 4 Si ( -0.00168 0.00105 -0.00191 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00194 -0.00062 -0.00303 ) + 7 Mg ( 0.00194 0.00062 0.00303 ) + 8 O ( 0.00299 -0.00859 -0.00053 ) + 9 O ( -0.00299 0.00859 0.00053 ) + 10 O ( 0.00206 0.00456 -0.01160 ) + 11 O ( -0.00206 -0.00456 0.01160 ) + 12 O ( -0.00397 -0.00761 0.00882 ) + 13 O ( 0.00397 0.00761 -0.00882 ) + 14 O ( -0.00324 0.00531 0.00091 ) + 15 O ( 0.00324 -0.00531 -0.00091 ) + 16 O ( 0.00104 0.00753 -0.01052 ) + 17 O ( -0.00104 -0.00753 0.01052 ) + 18 O ( -0.00877 -0.00724 0.00529 ) + 19 O ( 0.00877 0.00724 -0.00529 ) + 20 H ( -0.00139 0.00221 0.00019 ) + 21 H ( 0.00139 -0.00221 -0.00019 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.402678E-01 + |F|/nion = 0.191751E-02 + max|Fatom|= 0.129819E-01 ( 0.668eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00066 -0.00543 0.00513 ) + ( -0.01143 0.00400 -0.01501 ) + ( 0.00673 -0.01307 -0.00292 ) + =================================================== + |S| = 0.25547E-01 + pressure = 0.581E-03 au + = 0.171E+00 Mbar + = 0.171E+02 GPa + = 0.169E+06 atm + + + dE/da = 0.00043 + dE/db = 0.00400 + dE/dc = -0.00470 + dE/dalpha = 0.14474 + dE/dbeta = -0.04538 + dE/dgamma = 0.08039 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306428E+01 + main loop : 0.136948E+02 + epilogue : 0.370851E-01 + total : 0.167962E+02 + cputime/step: 0.253608E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.956564E-01 0.177141E-02 + dot products : 0.201553E+01 0.373246E-01 + geodesic : 0.163375E+01 0.302547E-01 + ffm_dgemm : 0.277919E+00 0.514664E-02 + fmf_dgemm : 0.124574E+01 0.230693E-01 + m_diagonalize : 0.282836E-01 0.523770E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193279E+00 0.357924E-02 + local pseudopotentials : 0.423884E-02 0.784971E-04 + non-local pseudopotentials : 0.273320E+01 0.506147E-01 + hartree potentials : 0.886393E-02 0.164147E-03 + ion-ion interaction : 0.184648E+01 0.341941E-01 + structure factors : 0.862486E-01 0.159720E-02 + phase factors : 0.660419E-04 0.122300E-05 + masking and packing : 0.261595E+00 0.484435E-02 + queue fft : 0.255532E+01 0.473208E-01 + queue fft (serial) : 0.136389E+01 0.252572E-01 + queue fft (message passing): 0.971259E+00 0.179863E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 122 -208.52322110 -1.1D-05 0.14474 0.05153 0.00000 0.00002 8997.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986224089889 48.00000000000001 1.3775910111490930E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.145 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.425 0.711 9.614 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.959 c= 9.745 + alpha= 85.815 beta= 98.313 gamma= 88.766 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64260483 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085084946E+03 -0.36090E-04 0.82786E-02 + 20 -0.2085085642E+03 -0.64167E-06 0.27856E-05 + 30 -0.2085085656E+03 -0.23312E-07 0.39453E-07 + 40 -0.2085085657E+03 -0.63810E-09 0.10610E-08 + 50 -0.2085085657E+03 -0.44305E-09 0.18792E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085085657E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2421867535E+02 ( 0.50456E+00/electron) + hartree energy : 0.4602845229E+02 ( 0.95893E+00/electron) + exc-corr energy : -0.5250537269E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020810003E+03 ( -0.96229E+01/ion) + + kinetic (planewave) : 0.1474535871E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441419990E+03 ( -0.30030E+01/electron) + V_nl (planewave) : -0.3262233012E+01 ( -0.67963E-01/electron) + V_Coul (planewave) : 0.9205690458E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6788758428E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8357539086E+00 + + orbital energies: + 0.7046851E+00 ( 19.176eV) + 0.6101157E+00 ( 16.602eV) + 0.5790656E+00 ( 15.757eV) + 0.5637996E+00 ( 15.342eV) + 0.5583782E+00 ( 15.194eV) + 0.5458084E+00 ( 14.852eV) + 0.5438644E+00 ( 14.799eV) + 0.5436622E+00 ( 14.794eV) + 0.5307400E+00 ( 14.442eV) + 0.5160699E+00 ( 14.043eV) + 0.5059109E+00 ( 13.767eV) + 0.4953346E+00 ( 13.479eV) + 0.4709497E+00 ( 12.815eV) + 0.4658735E+00 ( 12.677eV) + 0.4646077E+00 ( 12.643eV) + 0.4326559E+00 ( 11.773eV) + 0.4252128E+00 ( 11.571eV) + 0.4198696E+00 ( 11.425eV) + 0.4036459E+00 ( 10.984eV) + 0.3899626E+00 ( 10.612eV) + 0.3618757E+00 ( 9.847eV) + 0.3545622E+00 ( 9.648eV) + 0.3405481E+00 ( 9.267eV) + 0.3276820E+00 ( 8.917eV) + 0.3206192E+00 ( 8.725eV) + 0.3200939E+00 ( 8.710eV) + 0.3171695E+00 ( 8.631eV) + 0.3003112E+00 ( 8.172eV) + 0.2739852E+00 ( 7.456eV) + 0.2346529E+00 ( 6.385eV) + 0.2103504E+00 ( 5.724eV) + 0.2039154E+00 ( 5.549eV) + 0.1839234E+00 ( 5.005eV) + 0.1827555E+00 ( 4.973eV) + 0.1673571E+00 ( 4.554eV) + 0.1552088E+00 ( 4.223eV) + -0.5658080E-01 ( -1.540eV) + -0.9288293E-01 ( -2.527eV) + -0.1147938E+00 ( -3.124eV) + -0.1282735E+00 ( -3.491eV) + -0.1356814E+00 ( -3.692eV) + -0.1424525E+00 ( -3.876eV) + -0.1740190E+00 ( -4.735eV) + -0.2276005E+00 ( -6.193eV) + -0.2517172E+00 ( -6.850eV) + -0.2838530E+00 ( -7.724eV) + -0.3096139E+00 ( -8.425eV) + -0.3984169E+00 ( -10.842eV) + + Total PSPW energy : -0.2085085657E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307568E+01 + main loop : 0.154143E+02 + epilogue : 0.375838E-01 + total : 0.185276E+02 + cputime/step: 0.158910E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.121397E+00 0.125151E-02 + dot products : 0.301113E+01 0.310426E-01 + geodesic : 0.274654E+01 0.283148E-01 + ffm_dgemm : 0.491652E+00 0.506858E-02 + fmf_dgemm : 0.213657E+01 0.220265E-01 + m_diagonalize : 0.489798E-01 0.504946E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.343755E+00 0.354387E-02 + local pseudopotentials : 0.563145E-03 0.580562E-05 + non-local pseudopotentials : 0.397742E+01 0.410043E-01 + hartree potentials : 0.156493E-01 0.161333E-03 + ion-ion interaction : 0.148606E+01 0.153202E-01 + structure factors : 0.120715E+00 0.124448E-02 + phase factors : 0.710487E-04 0.732461E-06 + masking and packing : 0.429627E+00 0.442915E-02 + queue fft : 0.453619E+01 0.467648E-01 + queue fft (serial) : 0.244366E+01 0.251924E-01 + queue fft (message passing): 0.170395E+01 0.175665E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:32 2011 <<< + Line search: + step= 1.00 grad=-2.1D-03 hess= 1.7D-02 energy= -208.508566 mode=bracket + new step= 0.06 predicted energy= -208.523284 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.406 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.874 beta= 98.210 gamma= 88.836 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243358 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212339E+03 -0.34937E-04 0.72830E-02 + 20 -0.2085213005E+03 -0.58762E-06 0.25029E-05 + 30 -0.2085213018E+03 -0.20925E-07 0.31505E-07 + 40 -0.2085213018E+03 -0.58994E-09 0.10426E-08 + 50 -0.2085213018E+03 -0.40743E-09 0.16650E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213018E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416299568E+02 ( 0.50340E+00/electron) + hartree energy : 0.4602550994E+02 ( 0.95886E+00/electron) + exc-corr energy : -0.5250490879E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020408057E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474661386E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441910639E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276171936E+01 ( -0.68254E-01/electron) + V_Coul (planewave) : 0.9205101987E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788692689E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361454642E+00 + + orbital energies: + 0.7054002E+00 ( 19.195eV) + 0.6102272E+00 ( 16.605eV) + 0.5774718E+00 ( 15.714eV) + 0.5629324E+00 ( 15.318eV) + 0.5574918E+00 ( 15.170eV) + 0.5465174E+00 ( 14.872eV) + 0.5421980E+00 ( 14.754eV) + 0.5419465E+00 ( 14.747eV) + 0.5298186E+00 ( 14.417eV) + 0.5145156E+00 ( 14.001eV) + 0.5058212E+00 ( 13.764eV) + 0.4962550E+00 ( 13.504eV) + 0.4704555E+00 ( 12.802eV) + 0.4644432E+00 ( 12.638eV) + 0.4643720E+00 ( 12.636eV) + 0.4307611E+00 ( 11.722eV) + 0.4243217E+00 ( 11.546eV) + 0.4200077E+00 ( 11.429eV) + 0.4029554E+00 ( 10.965eV) + 0.3885035E+00 ( 10.572eV) + 0.3616882E+00 ( 9.842eV) + 0.3537242E+00 ( 9.625eV) + 0.3413160E+00 ( 9.288eV) + 0.3269450E+00 ( 8.897eV) + 0.3206093E+00 ( 8.724eV) + 0.3201935E+00 ( 8.713eV) + 0.3161012E+00 ( 8.602eV) + 0.2997700E+00 ( 8.157eV) + 0.2736365E+00 ( 7.446eV) + 0.2340160E+00 ( 6.368eV) + 0.2105426E+00 ( 5.729eV) + 0.2032856E+00 ( 5.532eV) + 0.1842827E+00 ( 5.015eV) + 0.1818885E+00 ( 4.949eV) + 0.1657932E+00 ( 4.511eV) + 0.1533526E+00 ( 4.173eV) + -0.5785378E-01 ( -1.574eV) + -0.9310109E-01 ( -2.533eV) + -0.1151091E+00 ( -3.132eV) + -0.1276917E+00 ( -3.475eV) + -0.1369540E+00 ( -3.727eV) + -0.1420683E+00 ( -3.866eV) + -0.1746078E+00 ( -4.751eV) + -0.2271664E+00 ( -6.182eV) + -0.2522472E+00 ( -6.864eV) + -0.2842241E+00 ( -7.734eV) + -0.3119425E+00 ( -8.488eV) + -0.3990972E+00 ( -10.860eV) + + Total PSPW energy : -0.2085213018E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306335E+01 + main loop : 0.152566E+02 + epilogue : 0.373869E-01 + total : 0.183573E+02 + cputime/step: 0.162304E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117813E+00 0.125333E-02 + dot products : 0.298259E+01 0.317297E-01 + geodesic : 0.284366E+01 0.302517E-01 + ffm_dgemm : 0.488617E+00 0.519806E-02 + fmf_dgemm : 0.211566E+01 0.225070E-01 + m_diagonalize : 0.485144E-01 0.516110E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332641E+00 0.353873E-02 + local pseudopotentials : 0.600815E-03 0.639165E-05 + non-local pseudopotentials : 0.384274E+01 0.408802E-01 + hartree potentials : 0.151525E-01 0.161196E-03 + ion-ion interaction : 0.148762E+01 0.158257E-01 + structure factors : 0.118627E+00 0.126199E-02 + phase factors : 0.679493E-04 0.722865E-06 + masking and packing : 0.418618E+00 0.445338E-02 + queue fft : 0.442258E+01 0.470487E-01 + queue fft (serial) : 0.237693E+01 0.252865E-01 + queue fft (message passing): 0.166876E+01 0.177528E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242521 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212056E+03 -0.74411E-07 0.17470E-04 + 20 -0.2085212057E+03 -0.12506E-08 0.52349E-08 + 30 -0.2085212057E+03 -0.68461E-09 0.41041E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212057E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416041515E+02 ( 0.50334E+00/electron) + hartree energy : 0.4602483193E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250474691E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020387508E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474650309E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441916986E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275872348E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9204966387E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788670875E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361617327E+00 + + orbital energies: + 0.7054353E+00 ( 19.196eV) + 0.6102252E+00 ( 16.605eV) + 0.5773809E+00 ( 15.711eV) + 0.5628999E+00 ( 15.317eV) + 0.5574907E+00 ( 15.170eV) + 0.5465475E+00 ( 14.872eV) + 0.5421370E+00 ( 14.752eV) + 0.5418790E+00 ( 14.745eV) + 0.5297780E+00 ( 14.416eV) + 0.5144314E+00 ( 13.999eV) + 0.5058155E+00 ( 13.764eV) + 0.4962933E+00 ( 13.505eV) + 0.4704305E+00 ( 12.801eV) + 0.4643838E+00 ( 12.637eV) + 0.4643511E+00 ( 12.636eV) + 0.4306755E+00 ( 11.719eV) + 0.4243040E+00 ( 11.546eV) + 0.4200331E+00 ( 11.430eV) + 0.4029247E+00 ( 10.964eV) + 0.3884413E+00 ( 10.570eV) + 0.3616876E+00 ( 9.842eV) + 0.3536937E+00 ( 9.625eV) + 0.3413499E+00 ( 9.289eV) + 0.3269136E+00 ( 8.896eV) + 0.3206209E+00 ( 8.725eV) + 0.3201877E+00 ( 8.713eV) + 0.3160503E+00 ( 8.600eV) + 0.2997411E+00 ( 8.156eV) + 0.2736296E+00 ( 7.446eV) + 0.2339836E+00 ( 6.367eV) + 0.2105489E+00 ( 5.729eV) + 0.2032537E+00 ( 5.531eV) + 0.1842975E+00 ( 5.015eV) + 0.1818404E+00 ( 4.948eV) + 0.1657225E+00 ( 4.510eV) + 0.1532531E+00 ( 4.170eV) + -0.5792168E-01 ( -1.576eV) + -0.9311234E-01 ( -2.534eV) + -0.1151286E+00 ( -3.133eV) + -0.1276706E+00 ( -3.474eV) + -0.1370225E+00 ( -3.729eV) + -0.1420543E+00 ( -3.866eV) + -0.1746428E+00 ( -4.752eV) + -0.2271496E+00 ( -6.181eV) + -0.2522765E+00 ( -6.865eV) + -0.2842450E+00 ( -7.735eV) + -0.3120649E+00 ( -8.492eV) + -0.3991353E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212057E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305328E+01 + main loop : 0.795384E+01 + epilogue : 0.368981E-01 + total : 0.110440E+02 + cputime/step: 0.159077E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.638895E-01 0.127779E-02 + dot products : 0.148390E+01 0.296779E-01 + geodesic : 0.144803E+01 0.289607E-01 + ffm_dgemm : 0.250976E+00 0.501953E-02 + fmf_dgemm : 0.106331E+01 0.212662E-01 + m_diagonalize : 0.255969E-01 0.511937E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176226E+00 0.352451E-02 + local pseudopotentials : 0.545979E-03 0.109196E-04 + non-local pseudopotentials : 0.190053E+01 0.380106E-01 + hartree potentials : 0.762606E-02 0.152521E-03 + ion-ion interaction : 0.888872E+00 0.177774E-01 + structure factors : 0.643959E-01 0.128792E-02 + phase factors : 0.600815E-04 0.120163E-05 + masking and packing : 0.231236E+00 0.462471E-02 + queue fft : 0.232824E+01 0.465648E-01 + queue fft (serial) : 0.127054E+01 0.254108E-01 + queue fft (message passing): 0.863672E+00 0.172734E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.879 beta= 98.202 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64241964 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231891E+03 -0.94726E-07 0.95737E-05 + 20 -0.2085231893E+03 -0.42737E-08 0.21184E-07 + 30 -0.2085231893E+03 -0.83720E-09 0.12077E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231893E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415822973E+02 ( 0.50330E+00/electron) + hartree energy : 0.4602610666E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250505636E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020373768E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474707299E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441972751E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280317597E+01 ( -0.68340E-01/electron) + V_Coul (planewave) : 0.9205221332E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788712077E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361828836E+00 + + orbital energies: + 0.7054672E+00 ( 19.197eV) + 0.6102414E+00 ( 16.606eV) + 0.5773176E+00 ( 15.710eV) + 0.5629055E+00 ( 15.318eV) + 0.5575047E+00 ( 15.171eV) + 0.5465433E+00 ( 14.872eV) + 0.5420424E+00 ( 14.750eV) + 0.5415713E+00 ( 14.737eV) + 0.5297675E+00 ( 14.416eV) + 0.5143917E+00 ( 13.997eV) + 0.5058291E+00 ( 13.764eV) + 0.4963189E+00 ( 13.506eV) + 0.4704192E+00 ( 12.801eV) + 0.4643297E+00 ( 12.635eV) + 0.4643272E+00 ( 12.635eV) + 0.4306162E+00 ( 11.718eV) + 0.4243465E+00 ( 11.547eV) + 0.4199943E+00 ( 11.429eV) + 0.4028431E+00 ( 10.962eV) + 0.3883655E+00 ( 10.568eV) + 0.3616760E+00 ( 9.842eV) + 0.3535698E+00 ( 9.621eV) + 0.3413902E+00 ( 9.290eV) + 0.3268858E+00 ( 8.895eV) + 0.3206193E+00 ( 8.725eV) + 0.3201847E+00 ( 8.713eV) + 0.3160035E+00 ( 8.599eV) + 0.2997106E+00 ( 8.156eV) + 0.2736376E+00 ( 7.446eV) + 0.2339901E+00 ( 6.367eV) + 0.2105446E+00 ( 5.729eV) + 0.2032123E+00 ( 5.530eV) + 0.1843254E+00 ( 5.016eV) + 0.1818116E+00 ( 4.947eV) + 0.1656585E+00 ( 4.508eV) + 0.1532042E+00 ( 4.169eV) + -0.5794255E-01 ( -1.577eV) + -0.9308035E-01 ( -2.533eV) + -0.1151210E+00 ( -3.133eV) + -0.1276323E+00 ( -3.473eV) + -0.1370533E+00 ( -3.729eV) + -0.1420266E+00 ( -3.865eV) + -0.1746419E+00 ( -4.752eV) + -0.2271233E+00 ( -6.180eV) + -0.2522857E+00 ( -6.865eV) + -0.2842485E+00 ( -7.735eV) + -0.3121419E+00 ( -8.494eV) + -0.3991545E+00 ( -10.862eV) + + Total PSPW energy : -0.2085231893E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305115E+01 + main loop : 0.896571E+01 + epilogue : 0.369201E-01 + total : 0.120538E+02 + cputime/step: 0.160102E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.704315E-01 0.125770E-02 + dot products : 0.167031E+01 0.298269E-01 + geodesic : 0.156497E+01 0.279458E-01 + ffm_dgemm : 0.297677E+00 0.531565E-02 + fmf_dgemm : 0.130532E+01 0.233093E-01 + m_diagonalize : 0.301480E-01 0.538358E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197519E+00 0.352713E-02 + local pseudopotentials : 0.553846E-03 0.989011E-05 + non-local pseudopotentials : 0.230345E+01 0.411330E-01 + hartree potentials : 0.900602E-02 0.160822E-03 + ion-ion interaction : 0.887625E+00 0.158504E-01 + structure factors : 0.696738E-01 0.124417E-02 + phase factors : 0.658035E-04 0.117506E-05 + masking and packing : 0.249491E+00 0.445520E-02 + queue fft : 0.259371E+01 0.463163E-01 + queue fft (serial) : 0.140554E+01 0.250989E-01 + queue fft (message passing): 0.968228E+00 0.172898E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995495687694 48.00000000000000 4.5043123058974288E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242521 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212062E+03 -0.72794E-07 0.85059E-05 + 20 -0.2085212064E+03 -0.30966E-08 0.16969E-07 + 30 -0.2085212064E+03 -0.83196E-09 0.77579E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212064E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416041590E+02 ( 0.50334E+00/electron) + hartree energy : 0.4602470279E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250473781E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020388779E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474649882E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441914062E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275875531E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9204940558E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788669614E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361616802E+00 + + orbital energies: + 0.7054380E+00 ( 19.196eV) + 0.6102270E+00 ( 16.605eV) + 0.5773803E+00 ( 15.711eV) + 0.5628997E+00 ( 15.317eV) + 0.5574902E+00 ( 15.170eV) + 0.5465503E+00 ( 14.873eV) + 0.5421375E+00 ( 14.752eV) + 0.5418792E+00 ( 14.745eV) + 0.5297771E+00 ( 14.416eV) + 0.5144315E+00 ( 13.999eV) + 0.5058137E+00 ( 13.764eV) + 0.4962920E+00 ( 13.505eV) + 0.4704312E+00 ( 12.801eV) + 0.4643816E+00 ( 12.637eV) + 0.4643533E+00 ( 12.636eV) + 0.4306728E+00 ( 11.719eV) + 0.4243032E+00 ( 11.546eV) + 0.4200326E+00 ( 11.430eV) + 0.4029265E+00 ( 10.964eV) + 0.3884415E+00 ( 10.570eV) + 0.3616882E+00 ( 9.842eV) + 0.3536941E+00 ( 9.625eV) + 0.3413499E+00 ( 9.289eV) + 0.3269124E+00 ( 8.896eV) + 0.3206201E+00 ( 8.725eV) + 0.3201869E+00 ( 8.713eV) + 0.3160514E+00 ( 8.600eV) + 0.2997413E+00 ( 8.156eV) + 0.2736278E+00 ( 7.446eV) + 0.2339825E+00 ( 6.367eV) + 0.2105505E+00 ( 5.729eV) + 0.2032525E+00 ( 5.531eV) + 0.1842988E+00 ( 5.015eV) + 0.1818423E+00 ( 4.948eV) + 0.1657216E+00 ( 4.510eV) + 0.1532532E+00 ( 4.170eV) + -0.5792242E-01 ( -1.576eV) + -0.9311180E-01 ( -2.534eV) + -0.1151289E+00 ( -3.133eV) + -0.1276696E+00 ( -3.474eV) + -0.1370227E+00 ( -3.729eV) + -0.1420534E+00 ( -3.865eV) + -0.1746443E+00 ( -4.752eV) + -0.2271519E+00 ( -6.181eV) + -0.2522753E+00 ( -6.865eV) + -0.2842438E+00 ( -7.735eV) + -0.3120658E+00 ( -8.492eV) + -0.3991352E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212064E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305658E+01 + main loop : 0.876769E+01 + epilogue : 0.363810E-01 + total : 0.118607E+02 + cputime/step: 0.162365E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.686734E-01 0.127173E-02 + dot products : 0.165992E+01 0.307392E-01 + geodesic : 0.147706E+01 0.273531E-01 + ffm_dgemm : 0.285617E+00 0.528920E-02 + fmf_dgemm : 0.122439E+01 0.226740E-01 + m_diagonalize : 0.293069E-01 0.542720E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190910E+00 0.353537E-02 + local pseudopotentials : 0.588894E-03 0.109054E-04 + non-local pseudopotentials : 0.225600E+01 0.417778E-01 + hartree potentials : 0.864625E-02 0.160116E-03 + ion-ion interaction : 0.892193E+00 0.165221E-01 + structure factors : 0.700378E-01 0.129700E-02 + phase factors : 0.720024E-04 0.133338E-05 + masking and packing : 0.246614E+00 0.456692E-02 + queue fft : 0.254596E+01 0.471473E-01 + queue fft (serial) : 0.136303E+01 0.252414E-01 + queue fft (message passing): 0.965076E+00 0.178718E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:25 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242521 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212078E+03 -0.46708E-09 0.80051E-07 + 20 -0.2085212078E+03 -0.32783E-09 0.24237E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212078E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416045917E+02 ( 0.50334E+00/electron) + hartree energy : 0.4602448668E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250471941E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020391320E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474648899E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441908957E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275837326E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9204897335E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788667111E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361612775E+00 + + orbital energies: + 0.7054406E+00 ( 19.196eV) + 0.6102304E+00 ( 16.605eV) + 0.5773799E+00 ( 15.711eV) + 0.5628988E+00 ( 15.317eV) + 0.5574885E+00 ( 15.170eV) + 0.5465554E+00 ( 14.873eV) + 0.5421390E+00 ( 14.752eV) + 0.5418799E+00 ( 14.745eV) + 0.5297766E+00 ( 14.416eV) + 0.5144317E+00 ( 13.999eV) + 0.5058110E+00 ( 13.764eV) + 0.4962898E+00 ( 13.505eV) + 0.4704327E+00 ( 12.801eV) + 0.4643780E+00 ( 12.636eV) + 0.4643583E+00 ( 12.636eV) + 0.4306679E+00 ( 11.719eV) + 0.4243025E+00 ( 11.546eV) + 0.4200320E+00 ( 11.430eV) + 0.4029300E+00 ( 10.964eV) + 0.3884427E+00 ( 10.570eV) + 0.3616899E+00 ( 9.842eV) + 0.3536953E+00 ( 9.625eV) + 0.3413508E+00 ( 9.289eV) + 0.3269097E+00 ( 8.896eV) + 0.3206195E+00 ( 8.725eV) + 0.3201853E+00 ( 8.713eV) + 0.3160540E+00 ( 8.600eV) + 0.2997428E+00 ( 8.156eV) + 0.2736241E+00 ( 7.446eV) + 0.2339802E+00 ( 6.367eV) + 0.2105546E+00 ( 5.730eV) + 0.2032513E+00 ( 5.531eV) + 0.1843012E+00 ( 5.015eV) + 0.1818469E+00 ( 4.948eV) + 0.1657211E+00 ( 4.510eV) + 0.1532558E+00 ( 4.170eV) + -0.5792120E-01 ( -1.576eV) + -0.9311171E-01 ( -2.534eV) + -0.1151286E+00 ( -3.133eV) + -0.1276679E+00 ( -3.474eV) + -0.1370223E+00 ( -3.729eV) + -0.1420517E+00 ( -3.865eV) + -0.1746467E+00 ( -4.752eV) + -0.2271563E+00 ( -6.181eV) + -0.2522727E+00 ( -6.865eV) + -0.2842407E+00 ( -7.735eV) + -0.3120650E+00 ( -8.492eV) + -0.3991337E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212078E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223765E+00 + main loop : 0.456077E+01 + epilogue : 0.374038E-01 + total : 0.482194E+01 + cputime/step: 0.168917E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.355723E-01 0.131749E-02 + dot products : 0.837035E+00 0.310013E-01 + geodesic : 0.713333E+00 0.264197E-01 + ffm_dgemm : 0.133039E+00 0.492739E-02 + fmf_dgemm : 0.569849E+00 0.211055E-01 + m_diagonalize : 0.137069E-01 0.507664E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.956228E-01 0.354158E-02 + local pseudopotentials : 0.542879E-03 0.201066E-04 + non-local pseudopotentials : 0.115702E+01 0.428526E-01 + hartree potentials : 0.438929E-02 0.162566E-03 + ion-ion interaction : 0.594342E+00 0.220127E-01 + structure factors : 0.419104E-01 0.155224E-02 + phase factors : 0.641346E-04 0.237536E-05 + masking and packing : 0.128045E+00 0.474241E-02 + queue fft : 0.126198E+01 0.467400E-01 + queue fft (serial) : 0.680268E+00 0.251951E-01 + queue fft (message passing): 0.474516E+00 0.175747E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:30 2011 <<< +warning: line search wanted E= -208.523284 found E= -208.521302 Giving up search, set alpha= 0.01 + + -------- + Step 123 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96667769 5.49092076 3.03275072 + 2 Si 14.0000 4.35216345 6.30756783 6.58466318 + 3 Si 14.0000 1.96225485 9.99764564 3.34144845 + 4 Si 14.0000 3.35658628 1.80084295 6.27596546 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22347349 9.14127073 8.74583436 + 7 Mg 12.0000 4.09536764 2.65721787 0.87157954 + 8 O 8.0000 0.09421691 8.31009399 1.64977848 + 9 O 8.0000 5.22462422 3.48839460 7.96763543 + 10 O 8.0000 3.44654731 7.26315957 3.48122529 + 11 O 8.0000 1.87229382 4.53532902 6.13618862 + 12 O 8.0000 0.55969470 5.82245150 9.54018791 + 13 O 8.0000 4.75914644 5.97603710 0.07722600 + 14 O 8.0000 1.26383890 2.11172273 2.34201368 + 15 O 8.0000 4.05500224 9.68676587 7.27540022 + 16 O 8.0000 4.59304508 11.31012968 3.58846648 + 17 O 8.0000 0.72579606 0.48835892 6.02894742 + 18 O 8.0000 0.11941178 7.69622439 5.63575006 + 19 O 8.0000 5.19942935 4.10226420 3.98166384 + 20 H 1.0000 5.59324024 9.23182159 4.86518835 + 21 H 1.0000 -0.27439910 2.56666700 4.75222555 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.204 gamma= 88.840 + omega= 708.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.877 beta= 98.204 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085211894E+03 -0.21703E-08 0.55959E-06 + 20 -0.2085211894E+03 -0.89136E-09 0.33690E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085211894E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2415996522E+02 ( 0.50333E+00/electron) + hartree energy : 0.4602469915E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250471910E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020384076E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474648536E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441917700E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3275845512E+01 ( -0.68247E-01/electron) + V_Coul (planewave) : 0.9204939830E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788667120E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361645869E+00 + + orbital energies: + 0.7054423E+00 ( 19.196eV) + 0.6102248E+00 ( 16.605eV) + 0.5773655E+00 ( 15.711eV) + 0.5628947E+00 ( 15.317eV) + 0.5574907E+00 ( 15.170eV) + 0.5465525E+00 ( 14.873eV) + 0.5421268E+00 ( 14.752eV) + 0.5418676E+00 ( 14.745eV) + 0.5297709E+00 ( 14.416eV) + 0.5144172E+00 ( 13.998eV) + 0.5058143E+00 ( 13.764eV) + 0.4962995E+00 ( 13.505eV) + 0.4704261E+00 ( 12.801eV) + 0.4643737E+00 ( 12.636eV) + 0.4643472E+00 ( 12.636eV) + 0.4306611E+00 ( 11.719eV) + 0.4243004E+00 ( 11.546eV) + 0.4200372E+00 ( 11.430eV) + 0.4029196E+00 ( 10.964eV) + 0.3884306E+00 ( 10.570eV) + 0.3616874E+00 ( 9.842eV) + 0.3536885E+00 ( 9.624eV) + 0.3413553E+00 ( 9.289eV) + 0.3269084E+00 ( 8.896eV) + 0.3206225E+00 ( 8.725eV) + 0.3201865E+00 ( 8.713eV) + 0.3160417E+00 ( 8.600eV) + 0.2997360E+00 ( 8.156eV) + 0.2736283E+00 ( 7.446eV) + 0.2339779E+00 ( 6.367eV) + 0.2105495E+00 ( 5.729eV) + 0.2032480E+00 ( 5.531eV) + 0.1842998E+00 ( 5.015eV) + 0.1818318E+00 ( 4.948eV) + 0.1657103E+00 ( 4.509eV) + 0.1532360E+00 ( 4.170eV) + -0.5793350E-01 ( -1.576eV) + -0.9311388E-01 ( -2.534eV) + -0.1151324E+00 ( -3.133eV) + -0.1276671E+00 ( -3.474eV) + -0.1370345E+00 ( -3.729eV) + -0.1420520E+00 ( -3.865eV) + -0.1746489E+00 ( -4.752eV) + -0.2271470E+00 ( -6.181eV) + -0.2522818E+00 ( -6.865eV) + -0.2842489E+00 ( -7.735eV) + -0.3120859E+00 ( -8.492eV) + -0.3991421E+00 ( -10.861eV) + + Total PSPW energy : -0.2085211894E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00447 0.00123 0.00132 ) + 2 Si ( 0.00447 -0.00123 -0.00132 ) + 3 Si ( 0.00172 -0.00069 0.00175 ) + 4 Si ( -0.00172 0.00069 -0.00175 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00193 -0.00062 -0.00304 ) + 7 Mg ( 0.00193 0.00062 0.00304 ) + 8 O ( 0.00270 -0.01013 0.00035 ) + 9 O ( -0.00270 0.01013 -0.00035 ) + 10 O ( 0.00216 0.00444 -0.01176 ) + 11 O ( -0.00216 -0.00444 0.01176 ) + 12 O ( -0.00403 -0.00762 0.00901 ) + 13 O ( 0.00403 0.00762 -0.00901 ) + 14 O ( -0.00323 0.00561 0.00089 ) + 15 O ( 0.00323 -0.00561 -0.00089 ) + 16 O ( 0.00136 0.00889 -0.01152 ) + 17 O ( -0.00136 -0.00889 0.01152 ) + 18 O ( -0.00863 -0.00633 0.00491 ) + 19 O ( 0.00863 0.00633 -0.00491 ) + 20 H ( -0.00141 0.00200 0.00029 ) + 21 H ( 0.00141 -0.00200 -0.00029 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.417642E-01 + |F|/nion = 0.198877E-02 + max|Fatom|= 0.146145E-01 ( 0.752eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00036 -0.00519 0.00500 ) + ( -0.01126 0.00526 -0.01591 ) + ( 0.00659 -0.01386 -0.00273 ) + =================================================== + |S| = 0.26507E-01 + pressure = 0.961E-03 au + = 0.283E+00 Mbar + = 0.283E+02 GPa + = 0.279E+06 atm + + + dE/da = 0.00013 + dE/db = 0.00526 + dE/dc = -0.00456 + dE/dalpha = 0.15358 + dE/dbeta = -0.04441 + dE/dgamma = 0.07912 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305978E+01 + main loop : 0.943546E+01 + epilogue : 0.371389E-01 + total : 0.125324E+02 + cputime/step: 0.336981E+00 ( 28 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.628798E-01 0.224571E-02 + dot products : 0.113952E+01 0.406971E-01 + geodesic : 0.773332E+00 0.276190E-01 + ffm_dgemm : 0.144784E+00 0.517086E-02 + fmf_dgemm : 0.612305E+00 0.218680E-01 + m_diagonalize : 0.153451E-01 0.548039E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.992200E-01 0.354357E-02 + local pseudopotentials : 0.437522E-02 0.156258E-03 + non-local pseudopotentials : 0.158161E+01 0.564862E-01 + hartree potentials : 0.457859E-02 0.163521E-03 + ion-ion interaction : 0.154942E+01 0.553364E-01 + structure factors : 0.580032E-01 0.207154E-02 + phase factors : 0.660419E-04 0.235864E-05 + masking and packing : 0.149213E+00 0.532905E-02 + queue fft : 0.132146E+01 0.471950E-01 + queue fft (serial) : 0.708253E+00 0.252948E-01 + queue fft (message passing): 0.500015E+00 0.178577E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 123 -208.52118944 2.0D-03 0.15358 0.05369 0.00001 0.00002 9087.0 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+03 grad=-2.6D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-4.1D+00 grad= 1.4D-01 step=-3.4D-02 + Taking step in negative mode 3 eval=-9.8D-01 grad=-5.3D-02 step= 5.4D-02 + Restricting overall step due to large component. alpha= 0.83 + Restricting overall step due to uphill motion. alpha= 0.41 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99949373868741 48.00000000000001 5.0626131258724172E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.720 0.139 0.000 > + a2=< 0.000 10.977 0.000 > + a3=< -1.416 0.912 9.598 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.572 -0.056 > + b3=< 0.000 0.000 0.655 > + lattice: a= 6.722 b= 10.977 c= 9.745 + alpha= 84.627 beta= 98.239 gamma= 88.815 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64261852 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084980602E+03 -0.13040E-03 0.12984E-01 + 20 -0.2084982929E+03 -0.18970E-05 0.75701E-05 + 30 -0.2084982974E+03 -0.86581E-07 0.11039E-06 + 40 -0.2084982977E+03 -0.58466E-08 0.57155E-08 + 50 -0.2084982977E+03 -0.85402E-09 0.31876E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084982977E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2423377187E+02 ( 0.50487E+00/electron) + hartree energy : 0.4597824517E+02 ( 0.95788E+00/electron) + exc-corr energy : -0.5251015844E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021366956E+03 ( -0.96256E+01/ion) + + kinetic (planewave) : 0.1474614492E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1440245396E+03 ( -0.30005E+01/electron) + V_nl (planewave) : -0.3266598473E+01 ( -0.68054E-01/electron) + V_Coul (planewave) : 0.9195649035E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6789302965E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356602895E+00 + + orbital energies: + 0.7020439E+00 ( 19.104eV) + 0.6114135E+00 ( 16.638eV) + 0.5793274E+00 ( 15.764eV) + 0.5645926E+00 ( 15.363eV) + 0.5608142E+00 ( 15.261eV) + 0.5473330E+00 ( 14.894eV) + 0.5466278E+00 ( 14.875eV) + 0.5438383E+00 ( 14.799eV) + 0.5314507E+00 ( 14.462eV) + 0.5174818E+00 ( 14.082eV) + 0.5062267E+00 ( 13.775eV) + 0.4936261E+00 ( 13.432eV) + 0.4699647E+00 ( 12.788eV) + 0.4646759E+00 ( 12.645eV) + 0.4645670E+00 ( 12.642eV) + 0.4325943E+00 ( 11.772eV) + 0.4259139E+00 ( 11.590eV) + 0.4215036E+00 ( 11.470eV) + 0.4029968E+00 ( 10.966eV) + 0.3911103E+00 ( 10.643eV) + 0.3617620E+00 ( 9.844eV) + 0.3535719E+00 ( 9.621eV) + 0.3397531E+00 ( 9.245eV) + 0.3298859E+00 ( 8.977eV) + 0.3193774E+00 ( 8.691eV) + 0.3192774E+00 ( 8.688eV) + 0.3179516E+00 ( 8.652eV) + 0.2977465E+00 ( 8.102eV) + 0.2736346E+00 ( 7.446eV) + 0.2355869E+00 ( 6.411eV) + 0.2103121E+00 ( 5.723eV) + 0.2039950E+00 ( 5.551eV) + 0.1846527E+00 ( 5.025eV) + 0.1836266E+00 ( 4.997eV) + 0.1669634E+00 ( 4.543eV) + 0.1543695E+00 ( 4.201eV) + -0.5591108E-01 ( -1.521eV) + -0.9027329E-01 ( -2.456eV) + -0.1133673E+00 ( -3.085eV) + -0.1272099E+00 ( -3.462eV) + -0.1359855E+00 ( -3.700eV) + -0.1441755E+00 ( -3.923eV) + -0.1745620E+00 ( -4.750eV) + -0.2271662E+00 ( -6.182eV) + -0.2523534E+00 ( -6.867eV) + -0.2844782E+00 ( -7.741eV) + -0.3095724E+00 ( -8.424eV) + -0.3986284E+00 ( -10.847eV) + + Total PSPW energy : -0.2084982977E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307427E+01 + main loop : 0.170677E+02 + epilogue : 0.372350E-01 + total : 0.201792E+02 + cputime/step: 0.161016E+00 ( 106 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.132686E+00 0.125175E-02 + dot products : 0.341425E+01 0.322099E-01 + geodesic : 0.319810E+01 0.301708E-01 + ffm_dgemm : 0.558958E+00 0.527318E-02 + fmf_dgemm : 0.240063E+01 0.226475E-01 + m_diagonalize : 0.560343E-01 0.528626E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.375403E+00 0.354153E-02 + local pseudopotentials : 0.566006E-03 0.533968E-05 + non-local pseudopotentials : 0.439838E+01 0.414941E-01 + hartree potentials : 0.175154E-01 0.165240E-03 + ion-ion interaction : 0.148606E+01 0.140194E-01 + structure factors : 0.124956E+00 0.117883E-02 + phase factors : 0.631809E-04 0.596046E-06 + masking and packing : 0.471601E+00 0.444907E-02 + queue fft : 0.501302E+01 0.472926E-01 + queue fft (serial) : 0.268659E+01 0.253452E-01 + queue fft (message passing): 0.189200E+01 0.178491E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:02 2011 <<< + Line search: + step= 0.41 grad=-1.3D-02 hess= 1.6D-01 energy= -208.498298 mode=bracket + new step= 0.04 predicted energy= -208.521432 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970024534078 48.00000000000000 2.9975465922404965E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.406 0.720 9.616 > + reciprocal: b1=< 0.935 0.000 0.137 > + b2=< -0.012 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.963 c= 9.745 + alpha= 85.761 beta= 98.207 gamma= 88.837 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243089 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085035182E+03 -0.10542E-03 0.10774E-01 + 20 -0.2085037075E+03 -0.15479E-05 0.59964E-05 + 30 -0.2085037110E+03 -0.64888E-07 0.79817E-07 + 40 -0.2085037112E+03 -0.45492E-08 0.43106E-08 + 50 -0.2085037112E+03 -0.68150E-09 0.21514E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085037112E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2416787665E+02 ( 0.50350E+00/electron) + hartree energy : 0.4600592230E+02 ( 0.95846E+00/electron) + exc-corr energy : -0.5250184458E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020465850E+03 ( -0.96213E+01/ion) + + kinetic (planewave) : 0.1474229868E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441319512E+03 ( -0.30027E+01/electron) + V_nl (planewave) : -0.3252239568E+01 ( -0.67755E-01/electron) + V_Coul (planewave) : 0.9201184459E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6788276401E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8360643942E+00 + + orbital energies: + 0.7051571E+00 ( 19.188eV) + 0.6101333E+00 ( 16.603eV) + 0.5772283E+00 ( 15.707eV) + 0.5632169E+00 ( 15.326eV) + 0.5585628E+00 ( 15.199eV) + 0.5463867E+00 ( 14.868eV) + 0.5429076E+00 ( 14.773eV) + 0.5427060E+00 ( 14.768eV) + 0.5300378E+00 ( 14.423eV) + 0.5145408E+00 ( 14.001eV) + 0.5057676E+00 ( 13.763eV) + 0.4960086E+00 ( 13.497eV) + 0.4702474E+00 ( 12.796eV) + 0.4646821E+00 ( 12.645eV) + 0.4642790E+00 ( 12.634eV) + 0.4309367E+00 ( 11.726eV) + 0.4247944E+00 ( 11.559eV) + 0.4204619E+00 ( 11.441eV) + 0.4028795E+00 ( 10.963eV) + 0.3888642E+00 ( 10.582eV) + 0.3617773E+00 ( 9.845eV) + 0.3538823E+00 ( 9.630eV) + 0.3411229E+00 ( 9.283eV) + 0.3272494E+00 ( 8.905eV) + 0.3206986E+00 ( 8.727eV) + 0.3200312E+00 ( 8.709eV) + 0.3163101E+00 ( 8.607eV) + 0.2994859E+00 ( 8.149eV) + 0.2737889E+00 ( 7.450eV) + 0.2341115E+00 ( 6.371eV) + 0.2104331E+00 ( 5.726eV) + 0.2032577E+00 ( 5.531eV) + 0.1842347E+00 ( 5.013eV) + 0.1818833E+00 ( 4.949eV) + 0.1659426E+00 ( 4.516eV) + 0.1531504E+00 ( 4.167eV) + -0.5794169E-01 ( -1.577eV) + -0.9290823E-01 ( -2.528eV) + -0.1151304E+00 ( -3.133eV) + -0.1277490E+00 ( -3.476eV) + -0.1370794E+00 ( -3.730eV) + -0.1423619E+00 ( -3.874eV) + -0.1748160E+00 ( -4.757eV) + -0.2272654E+00 ( -6.184eV) + -0.2523801E+00 ( -6.868eV) + -0.2843536E+00 ( -7.738eV) + -0.3120388E+00 ( -8.491eV) + -0.3991956E+00 ( -10.863eV) + + Total PSPW energy : -0.2085037112E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307236E+01 + main loop : 0.167394E+02 + epilogue : 0.370579E-01 + total : 0.198488E+02 + cputime/step: 0.159423E+00 ( 105 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.130688E+00 0.124464E-02 + dot products : 0.329124E+01 0.313451E-01 + geodesic : 0.323931E+01 0.308506E-01 + ffm_dgemm : 0.545379E+00 0.519408E-02 + fmf_dgemm : 0.245074E+01 0.233404E-01 + m_diagonalize : 0.538478E-01 0.512836E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.371865E+00 0.354157E-02 + local pseudopotentials : 0.670910E-03 0.638962E-05 + non-local pseudopotentials : 0.427214E+01 0.406870E-01 + hartree potentials : 0.165613E-01 0.157726E-03 + ion-ion interaction : 0.148581E+01 0.141505E-01 + structure factors : 0.123982E+00 0.118078E-02 + phase factors : 0.691414E-04 0.658489E-06 + masking and packing : 0.459868E+00 0.437970E-02 + queue fft : 0.488270E+01 0.465019E-01 + queue fft (serial) : 0.265581E+01 0.252934E-01 + queue fft (message passing): 0.180989E+01 0.172370E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.405 0.706 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.848 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242537 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085137918E+03 -0.99859E-06 0.77518E-04 + 20 -0.2085137937E+03 -0.17168E-07 0.63697E-07 + 30 -0.2085137937E+03 -0.96118E-09 0.96673E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085137937E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2416216209E+02 ( 0.50338E+00/electron) + hartree energy : 0.4601700753E+02 ( 0.95869E+00/electron) + exc-corr energy : -0.5250338495E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020404335E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474449138E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1441684933E+03 ( -0.30035E+01/electron) + V_nl (planewave) : -0.3263403173E+01 ( -0.67988E-01/electron) + V_Coul (planewave) : 0.9203401506E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6788487020E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361275308E+00 + + orbital energies: + 0.7053985E+00 ( 19.195eV) + 0.6101649E+00 ( 16.604eV) + 0.5772522E+00 ( 15.708eV) + 0.5629694E+00 ( 15.319eV) + 0.5576271E+00 ( 15.174eV) + 0.5465082E+00 ( 14.871eV) + 0.5423903E+00 ( 14.759eV) + 0.5423726E+00 ( 14.759eV) + 0.5299306E+00 ( 14.420eV) + 0.5143714E+00 ( 13.997eV) + 0.5058261E+00 ( 13.764eV) + 0.4962918E+00 ( 13.505eV) + 0.4703689E+00 ( 12.799eV) + 0.4646697E+00 ( 12.644eV) + 0.4642968E+00 ( 12.634eV) + 0.4307223E+00 ( 11.721eV) + 0.4244477E+00 ( 11.550eV) + 0.4200774E+00 ( 11.431eV) + 0.4028615E+00 ( 10.963eV) + 0.3886762E+00 ( 10.577eV) + 0.3617044E+00 ( 9.843eV) + 0.3537880E+00 ( 9.627eV) + 0.3412807E+00 ( 9.287eV) + 0.3269406E+00 ( 8.897eV) + 0.3206527E+00 ( 8.725eV) + 0.3201547E+00 ( 8.712eV) + 0.3161734E+00 ( 8.604eV) + 0.2996514E+00 ( 8.154eV) + 0.2736490E+00 ( 7.446eV) + 0.2340206E+00 ( 6.368eV) + 0.2105066E+00 ( 5.728eV) + 0.2032688E+00 ( 5.531eV) + 0.1842605E+00 ( 5.014eV) + 0.1818066E+00 ( 4.947eV) + 0.1658086E+00 ( 4.512eV) + 0.1532125E+00 ( 4.169eV) + -0.5797535E-01 ( -1.578eV) + -0.9305061E-01 ( -2.532eV) + -0.1151665E+00 ( -3.134eV) + -0.1276977E+00 ( -3.475eV) + -0.1370882E+00 ( -3.730eV) + -0.1421557E+00 ( -3.868eV) + -0.1747477E+00 ( -4.755eV) + -0.2272109E+00 ( -6.183eV) + -0.2523253E+00 ( -6.866eV) + -0.2843144E+00 ( -7.737eV) + -0.3121048E+00 ( -8.493eV) + -0.3991843E+00 ( -10.862eV) + + Total PSPW energy : -0.2085137937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306474E+01 + main loop : 0.102672E+02 + epilogue : 0.377991E-01 + total : 0.133697E+02 + cputime/step: 0.157957E+00 ( 65 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.825677E-01 0.127027E-02 + dot products : 0.198418E+01 0.305259E-01 + geodesic : 0.187091E+01 0.287832E-01 + ffm_dgemm : 0.347331E+00 0.534355E-02 + fmf_dgemm : 0.149114E+01 0.229406E-01 + m_diagonalize : 0.350435E-01 0.539130E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.230363E+00 0.354404E-02 + local pseudopotentials : 0.562191E-03 0.864909E-05 + non-local pseudopotentials : 0.261539E+01 0.402367E-01 + hartree potentials : 0.105665E-01 0.162561E-03 + ion-ion interaction : 0.891648E+00 0.137177E-01 + structure factors : 0.761130E-01 0.117097E-02 + phase factors : 0.667572E-04 0.102703E-05 + masking and packing : 0.293467E+00 0.451487E-02 + queue fft : 0.304271E+01 0.468109E-01 + queue fft (serial) : 0.163756E+01 0.251932E-01 + queue fft (message passing): 0.114555E+01 0.176239E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.696 9.618 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.906 beta= 98.203 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242240 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231189E+03 -0.52950E-06 0.38755E-04 + 20 -0.2085231199E+03 -0.94942E-08 0.40174E-07 + 30 -0.2085231199E+03 -0.69643E-09 0.36296E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231199E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415828792E+02 ( 0.50330E+00/electron) + hartree energy : 0.4602706601E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250496852E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020363940E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474702675E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441992488E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3279842213E+01 ( -0.68330E-01/electron) + V_Coul (planewave) : 0.9205413203E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788702064E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361819753E+00 + + orbital energies: + 0.7055339E+00 ( 19.199eV) + 0.6102091E+00 ( 16.605eV) + 0.5773217E+00 ( 15.710eV) + 0.5629117E+00 ( 15.318eV) + 0.5574971E+00 ( 15.170eV) + 0.5465287E+00 ( 14.872eV) + 0.5419747E+00 ( 14.748eV) + 0.5415695E+00 ( 14.737eV) + 0.5297479E+00 ( 14.415eV) + 0.5143590E+00 ( 13.997eV) + 0.5058142E+00 ( 13.764eV) + 0.4963478E+00 ( 13.506eV) + 0.4704255E+00 ( 12.801eV) + 0.4643582E+00 ( 12.636eV) + 0.4643326E+00 ( 12.635eV) + 0.4306243E+00 ( 11.718eV) + 0.4243427E+00 ( 11.547eV) + 0.4199696E+00 ( 11.428eV) + 0.4028741E+00 ( 10.963eV) + 0.3883398E+00 ( 10.567eV) + 0.3616923E+00 ( 9.842eV) + 0.3536119E+00 ( 9.622eV) + 0.3414074E+00 ( 9.290eV) + 0.3268345E+00 ( 8.894eV) + 0.3206560E+00 ( 8.726eV) + 0.3202101E+00 ( 8.713eV) + 0.3159870E+00 ( 8.599eV) + 0.2997655E+00 ( 8.157eV) + 0.2736509E+00 ( 7.446eV) + 0.2339716E+00 ( 6.367eV) + 0.2105437E+00 ( 5.729eV) + 0.2032154E+00 ( 5.530eV) + 0.1843070E+00 ( 5.015eV) + 0.1817914E+00 ( 4.947eV) + 0.1656754E+00 ( 4.508eV) + 0.1532284E+00 ( 4.170eV) + -0.5795006E-01 ( -1.577eV) + -0.9314116E-01 ( -2.535eV) + -0.1151568E+00 ( -3.134eV) + -0.1276598E+00 ( -3.474eV) + -0.1370473E+00 ( -3.729eV) + -0.1419851E+00 ( -3.864eV) + -0.1746235E+00 ( -4.752eV) + -0.2271321E+00 ( -6.181eV) + -0.2522759E+00 ( -6.865eV) + -0.2842314E+00 ( -7.734eV) + -0.3121356E+00 ( -8.494eV) + -0.3991479E+00 ( -10.861eV) + + Total PSPW energy : -0.2085231199E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305976E+01 + main loop : 0.100705E+02 + epilogue : 0.366809E-01 + total : 0.131669E+02 + cputime/step: 0.154931E+00 ( 65 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.816922E-01 0.125680E-02 + dot products : 0.190870E+01 0.293647E-01 + geodesic : 0.192967E+01 0.296873E-01 + ffm_dgemm : 0.332301E+00 0.511233E-02 + fmf_dgemm : 0.144770E+01 0.222724E-01 + m_diagonalize : 0.330837E-01 0.508980E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.230258E+00 0.354243E-02 + local pseudopotentials : 0.560999E-03 0.863075E-05 + non-local pseudopotentials : 0.248322E+01 0.382034E-01 + hartree potentials : 0.100672E-01 0.154880E-03 + ion-ion interaction : 0.895783E+00 0.137813E-01 + structure factors : 0.719249E-01 0.110654E-02 + phase factors : 0.648499E-04 0.997690E-06 + masking and packing : 0.289750E+00 0.445769E-02 + queue fft : 0.299710E+01 0.461093E-01 + queue fft (serial) : 0.165025E+01 0.253885E-01 + queue fft (message passing): 0.109819E+01 0.168953E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995246795664 47.99999999999999 4.7532043360831722E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.404 0.686 9.619 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.964 beta= 98.202 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242000 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085152058E+03 -0.40530E-06 0.38274E-04 + 20 -0.2085152066E+03 -0.87579E-08 0.36197E-07 + 30 -0.2085152066E+03 -0.40394E-09 0.11721E-08 + 40 -0.2085152066E+03 -0.30192E-09 0.15888E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085152066E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2415784770E+02 ( 0.50329E+00/electron) + hartree energy : 0.4602211006E+02 ( 0.95879E+00/electron) + exc-corr energy : -0.5250309356E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020324036E+03 ( -0.96206E+01/ion) + + kinetic (planewave) : 0.1474495257E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441829237E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3268421556E+01 ( -0.68092E-01/electron) + V_Coul (planewave) : 0.9204422012E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788455290E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361619165E+00 + + orbital energies: + 0.7056966E+00 ( 19.203eV) + 0.6103962E+00 ( 16.610eV) + 0.5773645E+00 ( 15.711eV) + 0.5629191E+00 ( 15.318eV) + 0.5574548E+00 ( 15.169eV) + 0.5470500E+00 ( 14.886eV) + 0.5418483E+00 ( 14.745eV) + 0.5415114E+00 ( 14.735eV) + 0.5296015E+00 ( 14.411eV) + 0.5141856E+00 ( 13.992eV) + 0.5058692E+00 ( 13.766eV) + 0.4963723E+00 ( 13.507eV) + 0.4706835E+00 ( 12.808eV) + 0.4644191E+00 ( 12.638eV) + 0.4643976E+00 ( 12.637eV) + 0.4306323E+00 ( 11.718eV) + 0.4244140E+00 ( 11.549eV) + 0.4200033E+00 ( 11.429eV) + 0.4029396E+00 ( 10.965eV) + 0.3881825E+00 ( 10.563eV) + 0.3616983E+00 ( 9.842eV) + 0.3536272E+00 ( 9.623eV) + 0.3414793E+00 ( 9.292eV) + 0.3267410E+00 ( 8.891eV) + 0.3207364E+00 ( 8.728eV) + 0.3202727E+00 ( 8.715eV) + 0.3157964E+00 ( 8.593eV) + 0.3000278E+00 ( 8.164eV) + 0.2736908E+00 ( 7.448eV) + 0.2339496E+00 ( 6.366eV) + 0.2105658E+00 ( 5.730eV) + 0.2032154E+00 ( 5.530eV) + 0.1842938E+00 ( 5.015eV) + 0.1817041E+00 ( 4.944eV) + 0.1656084E+00 ( 4.506eV) + 0.1530897E+00 ( 4.166eV) + -0.5812461E-01 ( -1.582eV) + -0.9325130E-01 ( -2.538eV) + -0.1153238E+00 ( -3.138eV) + -0.1277398E+00 ( -3.476eV) + -0.1371713E+00 ( -3.733eV) + -0.1419287E+00 ( -3.862eV) + -0.1746692E+00 ( -4.753eV) + -0.2271729E+00 ( -6.182eV) + -0.2523389E+00 ( -6.867eV) + -0.2842497E+00 ( -7.735eV) + -0.3123225E+00 ( -8.499eV) + -0.3992217E+00 ( -10.863eV) + + Total PSPW energy : -0.2085152066E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307022E+01 + main loop : 0.117549E+02 + epilogue : 0.381031E-01 + total : 0.148632E+02 + cputime/step: 0.158850E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.927119E-01 0.125286E-02 + dot products : 0.225671E+01 0.304960E-01 + geodesic : 0.201830E+01 0.272743E-01 + ffm_dgemm : 0.367363E+00 0.496436E-02 + fmf_dgemm : 0.159763E+01 0.215895E-01 + m_diagonalize : 0.371568E-01 0.502119E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260894E+00 0.352560E-02 + local pseudopotentials : 0.568867E-03 0.768739E-05 + non-local pseudopotentials : 0.303256E+01 0.409805E-01 + hartree potentials : 0.116551E-01 0.157501E-03 + ion-ion interaction : 0.118406E+01 0.160008E-01 + structure factors : 0.930681E-01 0.125768E-02 + phase factors : 0.710487E-04 0.960118E-06 + masking and packing : 0.330821E+00 0.447055E-02 + queue fft : 0.345445E+01 0.466818E-01 + queue fft (serial) : 0.186248E+01 0.251686E-01 + queue fft (message passing): 0.129821E+01 0.175434E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:04 2011 <<< +warning: line search wanted E= -208.521432 found E= -208.503711 Flipped sign to alpha=-0.01 + + -------- + Step 124 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96686993 5.48912046 3.03270214 + 2 Si 14.0000 4.35229405 6.30401442 6.58510455 + 3 Si 14.0000 1.96231220 9.99560727 3.34167122 + 4 Si 14.0000 3.35685178 1.79752761 6.27613546 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22373698 9.13656841 8.74630221 + 7 Mg 12.0000 4.09542700 2.65656648 0.87150447 + 8 O 8.0000 0.09422326 8.30931602 1.64982203 + 9 O 8.0000 5.22494071 3.48381886 7.96798466 + 10 O 8.0000 3.44653651 7.26108148 3.48182074 + 11 O 8.0000 1.87262746 4.53205340 6.13598594 + 12 O 8.0000 0.56004671 5.81752134 9.54027152 + 13 O 8.0000 4.75911727 5.97561354 0.07753517 + 14 O 8.0000 1.26397105 2.11009954 2.34207700 + 15 O 8.0000 4.05519293 9.68303534 7.27572969 + 16 O 8.0000 4.59321286 11.30755740 3.58878997 + 17 O 8.0000 0.72595111 0.48557748 6.02901671 + 18 O 8.0000 0.11956662 7.69305829 5.63606473 + 19 O 8.0000 5.19959736 4.10007660 3.98174195 + 20 H 1.0000 5.59347326 9.22853075 4.86544709 + 21 H 1.0000 -0.27430929 2.56460414 4.75235960 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.696 9.618 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.906 beta= 98.203 gamma= 88.840 + omega= 708.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.696 9.618 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.906 beta= 98.203 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242240 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231190E+03 -0.48843E-06 0.39563E-04 + 20 -0.2085231199E+03 -0.97959E-08 0.42532E-07 + 30 -0.2085231199E+03 -0.53087E-09 0.12904E-08 + 40 -0.2085231199E+03 -0.29600E-09 0.18221E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231199E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415828285E+02 ( 0.50330E+00/electron) + hartree energy : 0.4602706129E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250496926E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020363940E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474702822E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441992374E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3279862880E+01 ( -0.68330E-01/electron) + V_Coul (planewave) : 0.9205412259E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788702173E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361820261E+00 + + orbital energies: + 0.7055346E+00 ( 19.199eV) + 0.6102093E+00 ( 16.605eV) + 0.5773217E+00 ( 15.710eV) + 0.5629118E+00 ( 15.318eV) + 0.5574973E+00 ( 15.170eV) + 0.5465290E+00 ( 14.872eV) + 0.5419745E+00 ( 14.748eV) + 0.5415694E+00 ( 14.737eV) + 0.5297475E+00 ( 14.415eV) + 0.5143590E+00 ( 13.997eV) + 0.5058140E+00 ( 13.764eV) + 0.4963478E+00 ( 13.506eV) + 0.4704257E+00 ( 12.801eV) + 0.4643580E+00 ( 12.636eV) + 0.4643325E+00 ( 12.635eV) + 0.4306241E+00 ( 11.718eV) + 0.4243427E+00 ( 11.547eV) + 0.4199696E+00 ( 11.428eV) + 0.4028742E+00 ( 10.963eV) + 0.3883395E+00 ( 10.567eV) + 0.3616922E+00 ( 9.842eV) + 0.3536118E+00 ( 9.622eV) + 0.3414073E+00 ( 9.290eV) + 0.3268345E+00 ( 8.894eV) + 0.3206558E+00 ( 8.726eV) + 0.3202101E+00 ( 8.713eV) + 0.3159868E+00 ( 8.599eV) + 0.2997654E+00 ( 8.157eV) + 0.2736510E+00 ( 7.446eV) + 0.2339719E+00 ( 6.367eV) + 0.2105435E+00 ( 5.729eV) + 0.2032152E+00 ( 5.530eV) + 0.1843072E+00 ( 5.015eV) + 0.1817913E+00 ( 4.947eV) + 0.1656751E+00 ( 4.508eV) + 0.1532277E+00 ( 4.170eV) + -0.5795088E-01 ( -1.577eV) + -0.9314107E-01 ( -2.535eV) + -0.1151568E+00 ( -3.134eV) + -0.1276597E+00 ( -3.474eV) + -0.1370472E+00 ( -3.729eV) + -0.1419850E+00 ( -3.864eV) + -0.1746237E+00 ( -4.752eV) + -0.2271321E+00 ( -6.181eV) + -0.2522757E+00 ( -6.865eV) + -0.2842315E+00 ( -7.734eV) + -0.3121361E+00 ( -8.494eV) + -0.3991480E+00 ( -10.861eV) + + Total PSPW energy : -0.2085231199E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00463 0.00087 0.00157 ) + 2 Si ( 0.00463 -0.00087 -0.00157 ) + 3 Si ( 0.00168 -0.00103 0.00179 ) + 4 Si ( -0.00168 0.00103 -0.00179 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00183 -0.00063 -0.00313 ) + 7 Mg ( 0.00183 0.00063 0.00313 ) + 8 O ( 0.00300 -0.00882 -0.00047 ) + 9 O ( -0.00300 0.00882 0.00047 ) + 10 O ( 0.00203 0.00456 -0.01163 ) + 11 O ( -0.00203 -0.00456 0.01163 ) + 12 O ( -0.00396 -0.00780 0.00891 ) + 13 O ( 0.00396 0.00780 -0.00891 ) + 14 O ( -0.00316 0.00544 0.00086 ) + 15 O ( 0.00316 -0.00544 -0.00086 ) + 16 O ( 0.00103 0.00784 -0.01062 ) + 17 O ( -0.00103 -0.00784 0.01062 ) + 18 O ( -0.00883 -0.00728 0.00525 ) + 19 O ( 0.00883 0.00728 -0.00525 ) + 20 H ( -0.00136 0.00217 0.00022 ) + 21 H ( 0.00136 -0.00217 -0.00022 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.407183E-01 + |F|/nion = 0.193896E-02 + max|Fatom|= 0.132454E-01 ( 0.681eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00063 -0.00549 0.00517 ) + ( -0.01172 0.00403 -0.01584 ) + ( 0.00680 -0.01380 -0.00284 ) + =================================================== + |S| = 0.26581E-01 + pressure = 0.607E-03 au + = 0.179E+00 Mbar + = 0.179E+02 GPa + = 0.176E+06 atm + + + dE/da = 0.00039 + dE/db = 0.00403 + dE/dc = -0.00468 + dE/dalpha = 0.15291 + dE/dbeta = -0.04588 + dE/dgamma = 0.08231 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304454E+01 + main loop : 0.165736E+02 + epilogue : 0.368681E-01 + total : 0.196550E+02 + cputime/step: 0.227036E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.118185E+00 0.161897E-02 + dot products : 0.257647E+01 0.352940E-01 + geodesic : 0.220026E+01 0.301405E-01 + ffm_dgemm : 0.372433E+00 0.510182E-02 + fmf_dgemm : 0.165327E+01 0.226475E-01 + m_diagonalize : 0.371535E-01 0.508952E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257539E+00 0.352793E-02 + local pseudopotentials : 0.425720E-02 0.583178E-04 + non-local pseudopotentials : 0.345165E+01 0.472829E-01 + hartree potentials : 0.117517E-01 0.160982E-03 + ion-ion interaction : 0.213369E+01 0.292287E-01 + structure factors : 0.108404E+00 0.148499E-02 + phase factors : 0.660419E-04 0.904684E-06 + masking and packing : 0.336340E+00 0.460740E-02 + queue fft : 0.339689E+01 0.465328E-01 + queue fft (serial) : 0.183170E+01 0.250918E-01 + queue fft (message passing): 0.127608E+01 0.174806E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 124 -208.52311995 -1.9D-03 0.15291 0.05247 0.00008 0.00051 9188.1 + ok ok + + Forcing step in negative mode 1 eval=-6.1D+02 grad=-2.0D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-2.6D+00 grad= 1.5D-01 step=-5.8D-02 + Taking step in negative mode 3 eval=-2.2D+00 grad=-3.4D-02 step= 1.6D-02 + Restricting overall step due to large component. alpha= 0.73 + Restricting overall step due to uphill motion. alpha= 0.66 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99887536863272 47.99999999999999 1.1246313672756969E-003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.142 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.427 1.077 9.579 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.573 -0.066 > + b3=< 0.000 0.000 0.656 > + lattice: a= 6.724 b= 10.962 c= 9.745 + alpha= 83.656 beta= 98.286 gamma= 88.787 + omega= 706.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1612 waves 1612 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1612 waves 1612 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64437277 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084614363E+03 -0.42147E-03 0.40971E-01 + 20 -0.2084621822E+03 -0.61495E-05 0.23907E-04 + 30 -0.2084621964E+03 -0.24616E-06 0.37756E-06 + 40 -0.2084621971E+03 -0.15508E-07 0.17092E-07 + 50 -0.2084621971E+03 -0.10963E-08 0.10035E-08 + 60 -0.2084621971E+03 -0.88940E-09 0.39164E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084621971E+03 ( -0.99268E+01/ion) + total orbital energy: 0.2440209464E+02 ( 0.50838E+00/electron) + hartree energy : 0.4590930302E+02 ( 0.95644E+00/electron) + exc-corr energy : -0.5253570537E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.2023446100E+03 ( -0.96355E+01/ion) + + kinetic (planewave) : 0.1475532904E+03 ( 0.30740E+01/electron) + V_local (planewave) : -0.1437807494E+03 ( -0.29954E+01/electron) + V_nl (planewave) : -0.3263725801E+01 ( -0.67994E-01/electron) + V_Coul (planewave) : 0.9181860605E+02 ( 0.19129E+01/electron) + V_xc. (planewave) : -0.6792532659E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8346218198E+00 + + orbital energies: + 0.7014869E+00 ( 19.089eV) + 0.6140887E+00 ( 16.710eV) + 0.5822111E+00 ( 15.843eV) + 0.5690043E+00 ( 15.484eV) + 0.5655186E+00 ( 15.389eV) + 0.5516267E+00 ( 15.011eV) + 0.5499942E+00 ( 14.966eV) + 0.5461767E+00 ( 14.862eV) + 0.5353086E+00 ( 14.567eV) + 0.5210702E+00 ( 14.179eV) + 0.5069943E+00 ( 13.796eV) + 0.4928261E+00 ( 13.411eV) + 0.4715889E+00 ( 12.833eV) + 0.4665795E+00 ( 12.696eV) + 0.4658518E+00 ( 12.677eV) + 0.4356085E+00 ( 11.854eV) + 0.4287075E+00 ( 11.666eV) + 0.4242196E+00 ( 11.544eV) + 0.4048763E+00 ( 11.017eV) + 0.3935287E+00 ( 10.709eV) + 0.3625661E+00 ( 9.866eV) + 0.3545032E+00 ( 9.647eV) + 0.3395892E+00 ( 9.241eV) + 0.3328069E+00 ( 9.056eV) + 0.3205650E+00 ( 8.723eV) + 0.3191060E+00 ( 8.683eV) + 0.3190911E+00 ( 8.683eV) + 0.2973256E+00 ( 8.091eV) + 0.2746582E+00 ( 7.474eV) + 0.2379472E+00 ( 6.475eV) + 0.2107923E+00 ( 5.736eV) + 0.2055722E+00 ( 5.594eV) + 0.1862088E+00 ( 5.067eV) + 0.1860062E+00 ( 5.062eV) + 0.1685372E+00 ( 4.586eV) + 0.1557751E+00 ( 4.239eV) + -0.5365626E-01 ( -1.460eV) + -0.8729272E-01 ( -2.375eV) + -0.1109146E+00 ( -3.018eV) + -0.1260600E+00 ( -3.430eV) + -0.1345550E+00 ( -3.661eV) + -0.1447187E+00 ( -3.938eV) + -0.1734428E+00 ( -4.720eV) + -0.2266658E+00 ( -6.168eV) + -0.2511509E+00 ( -6.834eV) + -0.2839428E+00 ( -7.727eV) + -0.3069702E+00 ( -8.353eV) + -0.3979006E+00 ( -10.828eV) + + Total PSPW energy : -0.2084621971E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306102E+01 + main loop : 0.190722E+02 + epilogue : 0.370450E-01 + total : 0.221703E+02 + cputime/step: 0.158935E+00 ( 120 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.148315E+00 0.123596E-02 + dot products : 0.390373E+01 0.325311E-01 + geodesic : 0.350334E+01 0.291945E-01 + ffm_dgemm : 0.605748E+00 0.504790E-02 + fmf_dgemm : 0.251889E+01 0.209907E-01 + m_diagonalize : 0.597589E-01 0.497991E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.423382E+00 0.352818E-02 + local pseudopotentials : 0.565052E-03 0.470877E-05 + non-local pseudopotentials : 0.480189E+01 0.400158E-01 + hartree potentials : 0.189579E-01 0.157982E-03 + ion-ion interaction : 0.177600E+01 0.148000E-01 + structure factors : 0.143833E+00 0.119861E-02 + phase factors : 0.598431E-04 0.498692E-06 + masking and packing : 0.522221E+00 0.435184E-02 + queue fft : 0.555309E+01 0.462757E-01 + queue fft (serial) : 0.300191E+01 0.250160E-01 + queue fft (message passing): 0.206779E+01 0.172316E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:46 2011 <<< + Line search: + step= 0.66 grad=-1.4D-02 hess= 1.6D-01 energy= -208.462197 mode=bracket + new step= 0.04 predicted energy= -208.523423 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99942887807006 48.00000000000000 5.7112192994424049E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.721 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.758 beta= 98.209 gamma= 88.837 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252486 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030573E+03 -0.36549E-03 0.36003E-01 + 20 -0.2085037082E+03 -0.52740E-05 0.20434E-04 + 30 -0.2085037198E+03 -0.18593E-06 0.28588E-06 + 40 -0.2085037203E+03 -0.11645E-07 0.12948E-07 + 50 -0.2085037204E+03 -0.96978E-09 0.71876E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085037204E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2417364132E+02 ( 0.50362E+00/electron) + hartree energy : 0.4600424762E+02 ( 0.95842E+00/electron) + exc-corr energy : -0.5250312991E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020544087E+03 ( -0.96216E+01/ion) + + kinetic (planewave) : 0.1474298288E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1441264025E+03 ( -0.30026E+01/electron) + V_nl (planewave) : -0.3253855707E+01 ( -0.67789E-01/electron) + V_Coul (planewave) : 0.9200849523E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6788442450E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360329010E+00 + + orbital energies: + 0.7052705E+00 ( 19.192eV) + 0.6102354E+00 ( 16.605eV) + 0.5773135E+00 ( 15.710eV) + 0.5632770E+00 ( 15.328eV) + 0.5586136E+00 ( 15.201eV) + 0.5465535E+00 ( 14.873eV) + 0.5429510E+00 ( 14.775eV) + 0.5427681E+00 ( 14.770eV) + 0.5301111E+00 ( 14.425eV) + 0.5146179E+00 ( 14.004eV) + 0.5058170E+00 ( 13.764eV) + 0.4960901E+00 ( 13.499eV) + 0.4703577E+00 ( 12.799eV) + 0.4647418E+00 ( 12.646eV) + 0.4643739E+00 ( 12.636eV) + 0.4310136E+00 ( 11.729eV) + 0.4248971E+00 ( 11.562eV) + 0.4205235E+00 ( 11.443eV) + 0.4029399E+00 ( 10.965eV) + 0.3888814E+00 ( 10.582eV) + 0.3618109E+00 ( 9.845eV) + 0.3539047E+00 ( 9.630eV) + 0.3411835E+00 ( 9.284eV) + 0.3273012E+00 ( 8.906eV) + 0.3207535E+00 ( 8.728eV) + 0.3200651E+00 ( 8.709eV) + 0.3163486E+00 ( 8.608eV) + 0.2995546E+00 ( 8.151eV) + 0.2738448E+00 ( 7.452eV) + 0.2341725E+00 ( 6.372eV) + 0.2104764E+00 ( 5.727eV) + 0.2033144E+00 ( 5.533eV) + 0.1842969E+00 ( 5.015eV) + 0.1819410E+00 ( 4.951eV) + 0.1659650E+00 ( 4.516eV) + 0.1531784E+00 ( 4.168eV) + -0.5790597E-01 ( -1.576eV) + -0.9287871E-01 ( -2.527eV) + -0.1150592E+00 ( -3.131eV) + -0.1277062E+00 ( -3.475eV) + -0.1370304E+00 ( -3.729eV) + -0.1422985E+00 ( -3.872eV) + -0.1747606E+00 ( -4.756eV) + -0.2272354E+00 ( -6.183eV) + -0.2522893E+00 ( -6.865eV) + -0.2843071E+00 ( -7.736eV) + -0.3119979E+00 ( -8.490eV) + -0.3991691E+00 ( -10.862eV) + + Total PSPW energy : -0.2085037204E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305948E+01 + main loop : 0.178975E+02 + epilogue : 0.363312E-01 + total : 0.209933E+02 + cputime/step: 0.155630E+00 ( 115 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.142151E+00 0.123610E-02 + dot products : 0.352981E+01 0.306940E-01 + geodesic : 0.351708E+01 0.305833E-01 + ffm_dgemm : 0.578498E+00 0.503042E-02 + fmf_dgemm : 0.259750E+01 0.225870E-01 + m_diagonalize : 0.570345E-01 0.495952E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.404844E+00 0.352038E-02 + local pseudopotentials : 0.595093E-03 0.517472E-05 + non-local pseudopotentials : 0.453379E+01 0.394242E-01 + hartree potentials : 0.178459E-01 0.155181E-03 + ion-ion interaction : 0.147874E+01 0.128586E-01 + structure factors : 0.127249E+00 0.110651E-02 + phase factors : 0.729561E-04 0.634401E-06 + masking and packing : 0.501676E+00 0.436240E-02 + queue fft : 0.531390E+01 0.462078E-01 + queue fft (serial) : 0.288862E+01 0.251184E-01 + queue fft (message passing): 0.197264E+01 0.171534E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.702 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.869 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244768 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212194E+03 -0.17156E-05 0.12645E-03 + 20 -0.2085212225E+03 -0.27823E-07 0.10891E-06 + 30 -0.2085212226E+03 -0.11952E-08 0.20988E-08 + 40 -0.2085212226E+03 -0.90270E-09 0.46703E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212226E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416171321E+02 ( 0.50337E+00/electron) + hartree energy : 0.4602412319E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250508119E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020408679E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474667932E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441898151E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276374859E+01 ( -0.68258E-01/electron) + V_Coul (planewave) : 0.9204824638E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788713645E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361548883E+00 + + orbital energies: + 0.7054492E+00 ( 19.196eV) + 0.6102586E+00 ( 16.606eV) + 0.5773974E+00 ( 15.712eV) + 0.5629121E+00 ( 15.318eV) + 0.5575056E+00 ( 15.171eV) + 0.5465938E+00 ( 14.874eV) + 0.5421618E+00 ( 14.753eV) + 0.5418914E+00 ( 14.746eV) + 0.5297989E+00 ( 14.417eV) + 0.5144554E+00 ( 13.999eV) + 0.5058310E+00 ( 13.764eV) + 0.4963080E+00 ( 13.505eV) + 0.4704553E+00 ( 12.802eV) + 0.4643891E+00 ( 12.637eV) + 0.4643723E+00 ( 12.636eV) + 0.4306893E+00 ( 11.720eV) + 0.4243299E+00 ( 11.547eV) + 0.4200554E+00 ( 11.430eV) + 0.4029301E+00 ( 10.964eV) + 0.3884489E+00 ( 10.570eV) + 0.3616918E+00 ( 9.842eV) + 0.3536873E+00 ( 9.624eV) + 0.3413619E+00 ( 9.289eV) + 0.3269377E+00 ( 8.896eV) + 0.3206259E+00 ( 8.725eV) + 0.3201896E+00 ( 8.713eV) + 0.3160617E+00 ( 8.601eV) + 0.2997429E+00 ( 8.156eV) + 0.2736399E+00 ( 7.446eV) + 0.2340017E+00 ( 6.368eV) + 0.2105602E+00 ( 5.730eV) + 0.2032657E+00 ( 5.531eV) + 0.1843181E+00 ( 5.016eV) + 0.1818577E+00 ( 4.949eV) + 0.1657205E+00 ( 4.510eV) + 0.1532492E+00 ( 4.170eV) + -0.5791460E-01 ( -1.576eV) + -0.9309051E-01 ( -2.533eV) + -0.1151027E+00 ( -3.132eV) + -0.1276525E+00 ( -3.474eV) + -0.1370147E+00 ( -3.728eV) + -0.1420486E+00 ( -3.865eV) + -0.1746348E+00 ( -4.752eV) + -0.2271392E+00 ( -6.181eV) + -0.2522579E+00 ( -6.864eV) + -0.2842384E+00 ( -7.735eV) + -0.3120625E+00 ( -8.492eV) + -0.3991322E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212226E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304585E+01 + main loop : 0.114325E+02 + epilogue : 0.365610E-01 + total : 0.145149E+02 + cputime/step: 0.163321E+00 ( 70 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.878606E-01 0.125515E-02 + dot products : 0.223035E+01 0.318622E-01 + geodesic : 0.210938E+01 0.301339E-01 + ffm_dgemm : 0.366771E+00 0.523959E-02 + fmf_dgemm : 0.156939E+01 0.224198E-01 + m_diagonalize : 0.367119E-01 0.524456E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.246439E+00 0.352056E-02 + local pseudopotentials : 0.551939E-03 0.788484E-05 + non-local pseudopotentials : 0.288064E+01 0.411520E-01 + hartree potentials : 0.111315E-01 0.159022E-03 + ion-ion interaction : 0.118295E+01 0.168993E-01 + structure factors : 0.910923E-01 0.130132E-02 + phase factors : 0.619888E-04 0.885555E-06 + masking and packing : 0.312970E+00 0.447100E-02 + queue fft : 0.326411E+01 0.466302E-01 + queue fft (serial) : 0.175639E+01 0.250913E-01 + queue fft (message passing): 0.122848E+01 0.175498E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.404 0.689 9.618 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.943 beta= 98.202 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64239736 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085229632E+03 -0.54780E-06 0.47739E-04 + 20 -0.2085229642E+03 -0.10750E-07 0.40002E-07 + 30 -0.2085229643E+03 -0.70288E-09 0.44158E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085229643E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415530402E+02 ( 0.50324E+00/electron) + hartree energy : 0.4602823704E+02 ( 0.95892E+00/electron) + exc-corr energy : -0.5250443957E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020319399E+03 ( -0.96206E+01/ion) + + kinetic (planewave) : 0.1474673209E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442034642E+03 ( -0.30042E+01/electron) + V_nl (planewave) : -0.3278678512E+01 ( -0.68306E-01/electron) + V_Coul (planewave) : 0.9205647408E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788634824E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361989363E+00 + + orbital energies: + 0.7056132E+00 ( 19.201eV) + 0.6101429E+00 ( 16.603eV) + 0.5772485E+00 ( 15.708eV) + 0.5628851E+00 ( 15.317eV) + 0.5574755E+00 ( 15.170eV) + 0.5464888E+00 ( 14.871eV) + 0.5418404E+00 ( 14.744eV) + 0.5415098E+00 ( 14.735eV) + 0.5296797E+00 ( 14.413eV) + 0.5142464E+00 ( 13.993eV) + 0.5057796E+00 ( 13.763eV) + 0.4963873E+00 ( 13.507eV) + 0.4703905E+00 ( 12.800eV) + 0.4643407E+00 ( 12.635eV) + 0.4643023E+00 ( 12.634eV) + 0.4305620E+00 ( 11.716eV) + 0.4243011E+00 ( 11.546eV) + 0.4199387E+00 ( 11.427eV) + 0.4028797E+00 ( 10.963eV) + 0.3882636E+00 ( 10.565eV) + 0.3617035E+00 ( 9.843eV) + 0.3536399E+00 ( 9.623eV) + 0.3414350E+00 ( 9.291eV) + 0.3267383E+00 ( 8.891eV) + 0.3206943E+00 ( 8.727eV) + 0.3202291E+00 ( 8.714eV) + 0.3159242E+00 ( 8.597eV) + 0.2997987E+00 ( 8.158eV) + 0.2736496E+00 ( 7.446eV) + 0.2339139E+00 ( 6.365eV) + 0.2105353E+00 ( 5.729eV) + 0.2031848E+00 ( 5.529eV) + 0.1842783E+00 ( 5.015eV) + 0.1817214E+00 ( 4.945eV) + 0.1656457E+00 ( 4.507eV) + 0.1531881E+00 ( 4.168eV) + -0.5801216E-01 ( -1.579eV) + -0.9323079E-01 ( -2.537eV) + -0.1152319E+00 ( -3.136eV) + -0.1276911E+00 ( -3.475eV) + -0.1370954E+00 ( -3.731eV) + -0.1419400E+00 ( -3.862eV) + -0.1746365E+00 ( -4.752eV) + -0.2271402E+00 ( -6.181eV) + -0.2523044E+00 ( -6.866eV) + -0.2842353E+00 ( -7.734eV) + -0.3122154E+00 ( -8.496eV) + -0.3991708E+00 ( -10.862eV) + + Total PSPW energy : -0.2085229643E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304473E+01 + main loop : 0.100945E+02 + epilogue : 0.373869E-01 + total : 0.131766E+02 + cputime/step: 0.160231E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.787759E-01 0.125041E-02 + dot products : 0.198764E+01 0.315498E-01 + geodesic : 0.196798E+01 0.312378E-01 + ffm_dgemm : 0.330406E+00 0.524454E-02 + fmf_dgemm : 0.145522E+01 0.230987E-01 + m_diagonalize : 0.335674E-01 0.532816E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222685E+00 0.353468E-02 + local pseudopotentials : 0.595093E-03 0.944592E-05 + non-local pseudopotentials : 0.255195E+01 0.405072E-01 + hartree potentials : 0.101912E-01 0.161765E-03 + ion-ion interaction : 0.887080E+00 0.140806E-01 + structure factors : 0.730164E-01 0.115899E-02 + phase factors : 0.739098E-04 0.117317E-05 + masking and packing : 0.279696E+00 0.443962E-02 + queue fft : 0.291397E+01 0.462535E-01 + queue fft (serial) : 0.157656E+01 0.250247E-01 + queue fft (message passing): 0.108953E+01 0.172941E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995468717246 47.99999999999999 4.5312827538168676E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.702 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.869 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244798 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212232E+03 -0.44361E-06 0.45321E-04 + 20 -0.2085212241E+03 -0.87649E-08 0.31319E-07 + 30 -0.2085212241E+03 -0.90672E-09 0.32560E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212241E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416174617E+02 ( 0.50337E+00/electron) + hartree energy : 0.4602398872E+02 ( 0.95883E+00/electron) + exc-corr energy : -0.5250508021E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020410359E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474668020E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441895132E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3276385420E+01 ( -0.68258E-01/electron) + V_Coul (planewave) : 0.9204797743E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788713455E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361546745E+00 + + orbital energies: + 0.7054562E+00 ( 19.197eV) + 0.6102600E+00 ( 16.606eV) + 0.5773967E+00 ( 15.712eV) + 0.5629107E+00 ( 15.318eV) + 0.5575057E+00 ( 15.171eV) + 0.5465947E+00 ( 14.874eV) + 0.5421639E+00 ( 14.753eV) + 0.5418928E+00 ( 14.746eV) + 0.5297997E+00 ( 14.417eV) + 0.5144552E+00 ( 13.999eV) + 0.5058293E+00 ( 13.764eV) + 0.4963061E+00 ( 13.505eV) + 0.4704556E+00 ( 12.802eV) + 0.4643875E+00 ( 12.637eV) + 0.4643749E+00 ( 12.636eV) + 0.4306857E+00 ( 11.720eV) + 0.4243293E+00 ( 11.547eV) + 0.4200546E+00 ( 11.430eV) + 0.4029315E+00 ( 10.964eV) + 0.3884503E+00 ( 10.570eV) + 0.3616936E+00 ( 9.842eV) + 0.3536904E+00 ( 9.624eV) + 0.3413618E+00 ( 9.289eV) + 0.3269361E+00 ( 8.896eV) + 0.3206246E+00 ( 8.725eV) + 0.3201908E+00 ( 8.713eV) + 0.3160640E+00 ( 8.601eV) + 0.2997447E+00 ( 8.157eV) + 0.2736384E+00 ( 7.446eV) + 0.2339997E+00 ( 6.368eV) + 0.2105614E+00 ( 5.730eV) + 0.2032631E+00 ( 5.531eV) + 0.1843187E+00 ( 5.016eV) + 0.1818588E+00 ( 4.949eV) + 0.1657209E+00 ( 4.510eV) + 0.1532508E+00 ( 4.170eV) + -0.5791352E-01 ( -1.576eV) + -0.9308899E-01 ( -2.533eV) + -0.1151029E+00 ( -3.132eV) + -0.1276519E+00 ( -3.474eV) + -0.1370147E+00 ( -3.728eV) + -0.1420490E+00 ( -3.865eV) + -0.1746348E+00 ( -4.752eV) + -0.2271410E+00 ( -6.181eV) + -0.2522596E+00 ( -6.864eV) + -0.2842344E+00 ( -7.734eV) + -0.3120620E+00 ( -8.492eV) + -0.3991322E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212241E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306287E+01 + main loop : 0.969614E+01 + epilogue : 0.387468E-01 + total : 0.127978E+02 + cputime/step: 0.153907E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.785975E-01 0.124758E-02 + dot products : 0.185027E+01 0.293693E-01 + geodesic : 0.168765E+01 0.267881E-01 + ffm_dgemm : 0.318866E+00 0.506136E-02 + fmf_dgemm : 0.137303E+01 0.217941E-01 + m_diagonalize : 0.321751E-01 0.510715E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221719E+00 0.351934E-02 + local pseudopotentials : 0.545979E-03 0.866633E-05 + non-local pseudopotentials : 0.246965E+01 0.392008E-01 + hartree potentials : 0.973082E-02 0.154457E-03 + ion-ion interaction : 0.888662E+00 0.141057E-01 + structure factors : 0.737319E-01 0.117035E-02 + phase factors : 0.679493E-04 0.107856E-05 + masking and packing : 0.280007E+00 0.444456E-02 + queue fft : 0.290323E+01 0.460830E-01 + queue fft (serial) : 0.158366E+01 0.251374E-01 + queue fft (message passing): 0.107543E+01 0.170704E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.702 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.869 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244860 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212271E+03 -0.80676E-09 0.15310E-06 + 20 -0.2085212271E+03 -0.55245E-09 0.41587E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212271E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416180477E+02 ( 0.50337E+00/electron) + hartree energy : 0.4602371034E+02 ( 0.95883E+00/electron) + exc-corr energy : -0.5250507333E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020413718E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474667514E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441889178E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3276325819E+01 ( -0.68257E-01/electron) + V_Coul (planewave) : 0.9204742067E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788712366E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361542210E+00 + + orbital energies: + 0.7054686E+00 ( 19.197eV) + 0.6102619E+00 ( 16.606eV) + 0.5773961E+00 ( 15.712eV) + 0.5629073E+00 ( 15.318eV) + 0.5575044E+00 ( 15.171eV) + 0.5465948E+00 ( 14.874eV) + 0.5421681E+00 ( 14.753eV) + 0.5418954E+00 ( 14.746eV) + 0.5298023E+00 ( 14.417eV) + 0.5144547E+00 ( 13.999eV) + 0.5058261E+00 ( 13.764eV) + 0.4963019E+00 ( 13.505eV) + 0.4704552E+00 ( 12.802eV) + 0.4643851E+00 ( 12.637eV) + 0.4643799E+00 ( 12.637eV) + 0.4306789E+00 ( 11.719eV) + 0.4243282E+00 ( 11.547eV) + 0.4200529E+00 ( 11.430eV) + 0.4029331E+00 ( 10.964eV) + 0.3884535E+00 ( 10.570eV) + 0.3616975E+00 ( 9.842eV) + 0.3536967E+00 ( 9.625eV) + 0.3413620E+00 ( 9.289eV) + 0.3269318E+00 ( 8.896eV) + 0.3206227E+00 ( 8.725eV) + 0.3201930E+00 ( 8.713eV) + 0.3160683E+00 ( 8.601eV) + 0.2997481E+00 ( 8.157eV) + 0.2736350E+00 ( 7.446eV) + 0.2339942E+00 ( 6.367eV) + 0.2105644E+00 ( 5.730eV) + 0.2032586E+00 ( 5.531eV) + 0.1843187E+00 ( 5.016eV) + 0.1818611E+00 ( 4.949eV) + 0.1657227E+00 ( 4.510eV) + 0.1532560E+00 ( 4.170eV) + -0.5790924E-01 ( -1.576eV) + -0.9308774E-01 ( -2.533eV) + -0.1151029E+00 ( -3.132eV) + -0.1276525E+00 ( -3.474eV) + -0.1370145E+00 ( -3.728eV) + -0.1420507E+00 ( -3.865eV) + -0.1746338E+00 ( -4.752eV) + -0.2271447E+00 ( -6.181eV) + -0.2522641E+00 ( -6.865eV) + -0.2842258E+00 ( -7.734eV) + -0.3120599E+00 ( -8.492eV) + -0.3991315E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212271E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305046E+01 + main loop : 0.468553E+01 + epilogue : 0.384378E-01 + total : 0.777443E+01 + cputime/step: 0.161570E+00 ( 29 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.377123E-01 0.130043E-02 + dot products : 0.854781E+00 0.294752E-01 + geodesic : 0.708972E+00 0.244473E-01 + ffm_dgemm : 0.129987E+00 0.448231E-02 + fmf_dgemm : 0.563188E+00 0.194203E-01 + m_diagonalize : 0.135481E-01 0.467177E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102125E+00 0.352154E-02 + local pseudopotentials : 0.565052E-03 0.194846E-04 + non-local pseudopotentials : 0.120632E+01 0.415973E-01 + hartree potentials : 0.446510E-02 0.153969E-03 + ion-ion interaction : 0.591981E+00 0.204131E-01 + structure factors : 0.421643E-01 0.145394E-02 + phase factors : 0.600815E-04 0.207178E-05 + masking and packing : 0.137750E+00 0.475001E-02 + queue fft : 0.134476E+01 0.463709E-01 + queue fft (serial) : 0.731698E+00 0.252310E-01 + queue fft (message passing): 0.499826E+00 0.172354E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:55 2011 <<< +warning: line search wanted E= -208.523423 found E= -208.503720 Giving up search, set alpha= 0.01 + + -------- + Step 125 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96675946 5.49017186 3.03270941 + 2 Si 14.0000 4.35221062 6.30615849 6.58484351 + 3 Si 14.0000 1.96227435 9.99672978 3.34154106 + 4 Si 14.0000 3.35669573 1.79960057 6.27601185 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22354816 9.13939885 8.74601177 + 7 Mg 12.0000 4.09542192 2.65693150 0.87154114 + 8 O 8.0000 0.09420647 8.30964481 1.64980879 + 9 O 8.0000 5.22476361 3.48668554 7.96774412 + 10 O 8.0000 3.44655442 7.26227051 3.48145643 + 11 O 8.0000 1.87241566 4.53405984 6.13609648 + 12 O 8.0000 0.55980904 5.82058612 9.54019774 + 13 O 8.0000 4.75916104 5.97574423 0.07735517 + 14 O 8.0000 1.26389067 2.11108834 2.34203540 + 15 O 8.0000 4.05507941 9.68524201 7.27551751 + 16 O 8.0000 4.59313423 11.30898989 3.58856656 + 17 O 8.0000 0.72583585 0.48734046 6.02898635 + 18 O 8.0000 0.11945698 7.69494593 5.63586045 + 19 O 8.0000 5.19951311 4.10138442 3.98169246 + 20 H 1.0000 5.59334083 9.23041001 4.86528577 + 21 H 1.0000 -0.27437074 2.56592034 4.75226714 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.699 9.618 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.888 beta= 98.204 gamma= 88.840 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.699 9.618 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.888 beta= 98.204 gamma= 88.840 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243501 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231944E+03 -0.82007E-07 0.48646E-05 + 20 -0.2085231946E+03 -0.34509E-08 0.13341E-07 + 30 -0.2085231946E+03 -0.85656E-09 0.70675E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231946E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415977339E+02 ( 0.50333E+00/electron) + hartree energy : 0.4602646343E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250523338E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020386284E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474717539E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441971108E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280439289E+01 ( -0.68342E-01/electron) + V_Coul (planewave) : 0.9205292685E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788735722E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361735536E+00 + + orbital energies: + 0.7054955E+00 ( 19.198eV) + 0.6102424E+00 ( 16.606eV) + 0.5773581E+00 ( 15.711eV) + 0.5629253E+00 ( 15.318eV) + 0.5575086E+00 ( 15.171eV) + 0.5465492E+00 ( 14.872eV) + 0.5420417E+00 ( 14.750eV) + 0.5415993E+00 ( 14.738eV) + 0.5297819E+00 ( 14.416eV) + 0.5144150E+00 ( 13.998eV) + 0.5058314E+00 ( 13.764eV) + 0.4963278E+00 ( 13.506eV) + 0.4704431E+00 ( 12.802eV) + 0.4643664E+00 ( 12.636eV) + 0.4643476E+00 ( 12.636eV) + 0.4306554E+00 ( 11.719eV) + 0.4243631E+00 ( 11.548eV) + 0.4199851E+00 ( 11.428eV) + 0.4028718E+00 ( 10.963eV) + 0.3883777E+00 ( 10.568eV) + 0.3616863E+00 ( 9.842eV) + 0.3535977E+00 ( 9.622eV) + 0.3413935E+00 ( 9.290eV) + 0.3268825E+00 ( 8.895eV) + 0.3206364E+00 ( 8.725eV) + 0.3202005E+00 ( 8.713eV) + 0.3160181E+00 ( 8.599eV) + 0.2997490E+00 ( 8.157eV) + 0.2736517E+00 ( 7.446eV) + 0.2340009E+00 ( 6.368eV) + 0.2105476E+00 ( 5.729eV) + 0.2032304E+00 ( 5.530eV) + 0.1843215E+00 ( 5.016eV) + 0.1818261E+00 ( 4.948eV) + 0.1656898E+00 ( 4.509eV) + 0.1532481E+00 ( 4.170eV) + -0.5791940E-01 ( -1.576eV) + -0.9309607E-01 ( -2.533eV) + -0.1151196E+00 ( -3.133eV) + -0.1276438E+00 ( -3.473eV) + -0.1370237E+00 ( -3.729eV) + -0.1420075E+00 ( -3.864eV) + -0.1746176E+00 ( -4.752eV) + -0.2271283E+00 ( -6.181eV) + -0.2522615E+00 ( -6.864eV) + -0.2842300E+00 ( -7.734eV) + -0.3120957E+00 ( -8.493eV) + -0.3991367E+00 ( -10.861eV) + + Total PSPW energy : -0.2085231946E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00457 0.00085 0.00156 ) + 2 Si ( 0.00457 -0.00085 -0.00156 ) + 3 Si ( 0.00168 -0.00104 0.00186 ) + 4 Si ( -0.00168 0.00104 -0.00186 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00189 -0.00062 -0.00307 ) + 7 Mg ( 0.00189 0.00062 0.00307 ) + 8 O ( 0.00299 -0.00862 -0.00052 ) + 9 O ( -0.00299 0.00862 0.00052 ) + 10 O ( 0.00205 0.00454 -0.01158 ) + 11 O ( -0.00205 -0.00454 0.01158 ) + 12 O ( -0.00396 -0.00768 0.00881 ) + 13 O ( 0.00396 0.00768 -0.00881 ) + 14 O ( -0.00320 0.00533 0.00089 ) + 15 O ( 0.00320 -0.00533 -0.00089 ) + 16 O ( 0.00103 0.00759 -0.01053 ) + 17 O ( -0.00103 -0.00759 0.01053 ) + 18 O ( -0.00879 -0.00726 0.00528 ) + 19 O ( 0.00879 0.00726 -0.00528 ) + 20 H ( -0.00137 0.00220 0.00020 ) + 21 H ( 0.00137 -0.00220 -0.00020 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.403238E-01 + |F|/nion = 0.192018E-02 + max|Fatom|= 0.130206E-01 ( 0.670eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00067 -0.00543 0.00512 ) + ( -0.01150 0.00391 -0.01530 ) + ( 0.00672 -0.01332 -0.00292 ) + =================================================== + |S| = 0.25859E-01 + pressure = 0.552E-03 au + = 0.162E+00 Mbar + = 0.162E+02 GPa + = 0.160E+06 atm + + + dE/da = 0.00044 + dE/db = 0.00391 + dE/dc = -0.00472 + dE/dalpha = 0.14752 + dE/dbeta = -0.04532 + dE/dgamma = 0.08083 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304360E+01 + main loop : 0.134700E+02 + epilogue : 0.370810E-01 + total : 0.165507E+02 + cputime/step: 0.236317E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.977280E-01 0.171453E-02 + dot products : 0.186340E+01 0.326913E-01 + geodesic : 0.163240E+01 0.286385E-01 + ffm_dgemm : 0.282747E+00 0.496047E-02 + fmf_dgemm : 0.125290E+01 0.219808E-01 + m_diagonalize : 0.292349E-01 0.512893E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201133E+00 0.352866E-02 + local pseudopotentials : 0.427294E-02 0.749638E-04 + non-local pseudopotentials : 0.252892E+01 0.443670E-01 + hartree potentials : 0.894618E-02 0.156951E-03 + ion-ion interaction : 0.183754E+01 0.322375E-01 + structure factors : 0.845604E-01 0.148352E-02 + phase factors : 0.638962E-04 0.112099E-05 + masking and packing : 0.263549E+00 0.462366E-02 + queue fft : 0.258916E+01 0.454238E-01 + queue fft (serial) : 0.143025E+01 0.250920E-01 + queue fft (message passing): 0.942655E+00 0.165378E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 125 -208.52319464 -7.5D-05 0.14752 0.05173 0.00004 0.00032 9296.1 + ok ok + + Forcing step in negative mode 1 eval=-6.1D+01 grad= 2.4D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-2.2D+00 grad= 3.6D-03 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99954515321856 48.00000000000000 4.5484678143736801E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.144 0.000 > + a2=< 0.000 10.953 0.000 > + a3=< -1.426 0.813 9.606 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.574 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.953 c= 9.745 + alpha= 85.215 beta= 98.309 gamma= 88.771 + omega= 707.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64328285 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084904415E+03 -0.16968E-03 0.32161E-01 + 20 -0.2084907544E+03 -0.27454E-05 0.10703E-04 + 30 -0.2084907603E+03 -0.86403E-07 0.11283E-06 + 40 -0.2084907605E+03 -0.45937E-08 0.53824E-08 + 50 -0.2084907605E+03 -0.96254E-09 0.21077E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084907605E+03 ( -0.99281E+01/ion) + total orbital energy: 0.2432277106E+02 ( 0.50672E+00/electron) + hartree energy : 0.4602339760E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5251179341E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021739629E+03 ( -0.96273E+01/ion) + + kinetic (planewave) : 0.1474690518E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1440398306E+03 ( -0.30008E+01/electron) + V_nl (planewave) : -0.3257622963E+01 ( -0.67867E-01/electron) + V_Coul (planewave) : 0.9204679520E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6789562237E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8350652509E+00 + + orbital energies: + 0.7023941E+00 ( 19.113eV) + 0.6121288E+00 ( 16.657eV) + 0.5827466E+00 ( 15.857eV) + 0.5654409E+00 ( 15.387eV) + 0.5598336E+00 ( 15.234eV) + 0.5481049E+00 ( 14.915eV) + 0.5466995E+00 ( 14.877eV) + 0.5456197E+00 ( 14.847eV) + 0.5323771E+00 ( 14.487eV) + 0.5196109E+00 ( 14.139eV) + 0.5070714E+00 ( 13.798eV) + 0.4944762E+00 ( 13.455eV) + 0.4726230E+00 ( 12.861eV) + 0.4665529E+00 ( 12.696eV) + 0.4662006E+00 ( 12.686eV) + 0.4353353E+00 ( 11.846eV) + 0.4273931E+00 ( 11.630eV) + 0.4202609E+00 ( 11.436eV) + 0.4048146E+00 ( 11.016eV) + 0.3912582E+00 ( 10.647eV) + 0.3615686E+00 ( 9.839eV) + 0.3544073E+00 ( 9.644eV) + 0.3396728E+00 ( 9.243eV) + 0.3295928E+00 ( 8.969eV) + 0.3208913E+00 ( 8.732eV) + 0.3193716E+00 ( 8.691eV) + 0.3188184E+00 ( 8.676eV) + 0.2997114E+00 ( 8.156eV) + 0.2742529E+00 ( 7.463eV) + 0.2361877E+00 ( 6.427eV) + 0.2107998E+00 ( 5.736eV) + 0.2051979E+00 ( 5.584eV) + 0.1851019E+00 ( 5.037eV) + 0.1850305E+00 ( 5.035eV) + 0.1683426E+00 ( 4.581eV) + 0.1559505E+00 ( 4.244eV) + -0.5489178E-01 ( -1.494eV) + -0.9161397E-01 ( -2.493eV) + -0.1128804E+00 ( -3.072eV) + -0.1274376E+00 ( -3.468eV) + -0.1340845E+00 ( -3.649eV) + -0.1428489E+00 ( -3.887eV) + -0.1732202E+00 ( -4.714eV) + -0.2280999E+00 ( -6.207eV) + -0.2500341E+00 ( -6.804eV) + -0.2837876E+00 ( -7.722eV) + -0.3078911E+00 ( -8.378eV) + -0.3976649E+00 ( -10.821eV) + + Total PSPW energy : -0.2084907605E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305795E+01 + main loop : 0.165564E+02 + epilogue : 0.372140E-01 + total : 0.196516E+02 + cputime/step: 0.159196E+00 ( 104 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.128395E+00 0.123457E-02 + dot products : 0.332322E+01 0.319540E-01 + geodesic : 0.312327E+01 0.300315E-01 + ffm_dgemm : 0.542158E+00 0.521306E-02 + fmf_dgemm : 0.234187E+01 0.225180E-01 + m_diagonalize : 0.545049E-01 0.524085E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.366798E+00 0.352691E-02 + local pseudopotentials : 0.601053E-03 0.577936E-05 + non-local pseudopotentials : 0.425905E+01 0.409524E-01 + hartree potentials : 0.165145E-01 0.158794E-03 + ion-ion interaction : 0.147866E+01 0.142178E-01 + structure factors : 0.123002E+00 0.118271E-02 + phase factors : 0.720024E-04 0.692331E-06 + masking and packing : 0.455989E+00 0.438451E-02 + queue fft : 0.482330E+01 0.463779E-01 + queue fft (serial) : 0.259964E+01 0.249966E-01 + queue fft (message passing): 0.181146E+01 0.174179E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:31 2011 <<< + Line search: + step= 0.90 grad=-5.8D-03 hess= 4.6D-02 energy= -208.490761 mode=bracket + new step= 0.06 predicted energy= -208.523375 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987935476378 48.00000000000000 1.2064523622257184E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.707 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.841 beta= 98.211 gamma= 88.835 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249116 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085136953E+03 -0.15001E-03 0.27879E-01 + 20 -0.2085139701E+03 -0.23908E-05 0.91638E-05 + 30 -0.2085139752E+03 -0.74106E-07 0.95529E-07 + 40 -0.2085139754E+03 -0.37717E-08 0.47644E-08 + 50 -0.2085139754E+03 -0.90175E-09 0.14905E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085139754E+03 ( -0.99292E+01/ion) + total orbital energy: 0.2417160281E+02 ( 0.50358E+00/electron) + hartree energy : 0.4601884859E+02 ( 0.95873E+00/electron) + exc-corr energy : -0.5250418800E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020484725E+03 ( -0.96214E+01/ion) + + kinetic (planewave) : 0.1474501023E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441652222E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3265043543E+01 ( -0.68022E-01/electron) + V_Coul (planewave) : 0.9203769718E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6788593091E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360692706E+00 + + orbital energies: + 0.7053156E+00 ( 19.193eV) + 0.6102921E+00 ( 16.607eV) + 0.5775811E+00 ( 15.717eV) + 0.5630875E+00 ( 15.323eV) + 0.5576263E+00 ( 15.174eV) + 0.5466411E+00 ( 14.875eV) + 0.5425543E+00 ( 14.764eV) + 0.5425016E+00 ( 14.762eV) + 0.5300630E+00 ( 14.424eV) + 0.5146435E+00 ( 14.004eV) + 0.5059003E+00 ( 13.766eV) + 0.4962646E+00 ( 13.504eV) + 0.4705374E+00 ( 12.804eV) + 0.4647895E+00 ( 12.648eV) + 0.4644432E+00 ( 12.638eV) + 0.4309719E+00 ( 11.727eV) + 0.4245802E+00 ( 11.554eV) + 0.4200187E+00 ( 11.429eV) + 0.4029912E+00 ( 10.966eV) + 0.3887835E+00 ( 10.579eV) + 0.3616974E+00 ( 9.842eV) + 0.3538395E+00 ( 9.629eV) + 0.3412232E+00 ( 9.285eV) + 0.3270274E+00 ( 8.899eV) + 0.3207038E+00 ( 8.727eV) + 0.3201393E+00 ( 8.712eV) + 0.3163152E+00 ( 8.607eV) + 0.2997203E+00 ( 8.156eV) + 0.2736735E+00 ( 7.447eV) + 0.2341381E+00 ( 6.371eV) + 0.2105449E+00 ( 5.729eV) + 0.2033837E+00 ( 5.534eV) + 0.1843269E+00 ( 5.016eV) + 0.1819827E+00 ( 4.952eV) + 0.1659494E+00 ( 4.516eV) + 0.1533770E+00 ( 4.174eV) + -0.5780721E-01 ( -1.573eV) + -0.9301703E-01 ( -2.531eV) + -0.1150525E+00 ( -3.131eV) + -0.1276653E+00 ( -3.474eV) + -0.1369025E+00 ( -3.725eV) + -0.1421244E+00 ( -3.867eV) + -0.1746342E+00 ( -4.752eV) + -0.2272590E+00 ( -6.184eV) + -0.2521475E+00 ( -6.861eV) + -0.2842615E+00 ( -7.735eV) + -0.3118716E+00 ( -8.487eV) + -0.3990850E+00 ( -10.860eV) + + Total PSPW energy : -0.2085139754E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305516E+01 + main loop : 0.160112E+02 + epilogue : 0.375960E-01 + total : 0.191039E+02 + cputime/step: 0.155448E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.128331E+00 0.124594E-02 + dot products : 0.309367E+01 0.300356E-01 + geodesic : 0.304308E+01 0.295445E-01 + ffm_dgemm : 0.531157E+00 0.515686E-02 + fmf_dgemm : 0.227018E+01 0.220406E-01 + m_diagonalize : 0.530972E-01 0.515507E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363227E+00 0.352647E-02 + local pseudopotentials : 0.567913E-03 0.551372E-05 + non-local pseudopotentials : 0.394800E+01 0.383301E-01 + hartree potentials : 0.158002E-01 0.153400E-03 + ion-ion interaction : 0.147971E+01 0.143661E-01 + structure factors : 0.119061E+00 0.115593E-02 + phase factors : 0.681877E-04 0.662017E-06 + masking and packing : 0.455695E+00 0.442422E-02 + queue fft : 0.476737E+01 0.462852E-01 + queue fft (serial) : 0.259126E+01 0.251578E-01 + queue fft (message passing): 0.177600E+01 0.172427E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.876 beta= 98.206 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244901 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212393E+03 -0.70435E-06 0.94544E-04 + 20 -0.2085212406E+03 -0.12307E-07 0.45445E-07 + 30 -0.2085212406E+03 -0.97040E-09 0.83643E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212406E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416282373E+02 ( 0.50339E+00/electron) + hartree energy : 0.4602501804E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250503313E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020410960E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474667329E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441905095E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276352940E+01 ( -0.68257E-01/electron) + V_Coul (planewave) : 0.9205003607E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788708283E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361472906E+00 + + orbital energies: + 0.7054339E+00 ( 19.196eV) + 0.6102652E+00 ( 16.606eV) + 0.5774546E+00 ( 15.713eV) + 0.5629293E+00 ( 15.318eV) + 0.5574946E+00 ( 15.170eV) + 0.5466011E+00 ( 14.874eV) + 0.5421593E+00 ( 14.753eV) + 0.5419129E+00 ( 14.746eV) + 0.5298092E+00 ( 14.417eV) + 0.5144904E+00 ( 14.000eV) + 0.5058366E+00 ( 13.765eV) + 0.4963017E+00 ( 13.505eV) + 0.4704787E+00 ( 12.802eV) + 0.4644095E+00 ( 12.637eV) + 0.4643926E+00 ( 12.637eV) + 0.4307295E+00 ( 11.721eV) + 0.4243432E+00 ( 11.547eV) + 0.4200277E+00 ( 11.430eV) + 0.4029575E+00 ( 10.965eV) + 0.3884567E+00 ( 10.571eV) + 0.3616894E+00 ( 9.842eV) + 0.3537041E+00 ( 9.625eV) + 0.3413477E+00 ( 9.289eV) + 0.3269328E+00 ( 8.896eV) + 0.3206421E+00 ( 8.725eV) + 0.3201866E+00 ( 8.713eV) + 0.3160792E+00 ( 8.601eV) + 0.2997608E+00 ( 8.157eV) + 0.2736402E+00 ( 7.446eV) + 0.2340122E+00 ( 6.368eV) + 0.2105637E+00 ( 5.730eV) + 0.2032820E+00 ( 5.532eV) + 0.1843222E+00 ( 5.016eV) + 0.1818804E+00 ( 4.949eV) + 0.1657471E+00 ( 4.510eV) + 0.1532783E+00 ( 4.171eV) + -0.5789034E-01 ( -1.575eV) + -0.9310538E-01 ( -2.534eV) + -0.1150982E+00 ( -3.132eV) + -0.1276556E+00 ( -3.474eV) + -0.1369837E+00 ( -3.728eV) + -0.1420368E+00 ( -3.865eV) + -0.1746149E+00 ( -4.752eV) + -0.2271559E+00 ( -6.181eV) + -0.2522286E+00 ( -6.864eV) + -0.2842304E+00 ( -7.734eV) + -0.3120264E+00 ( -8.491eV) + -0.3991149E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212406E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304677E+01 + main loop : 0.998461E+01 + epilogue : 0.366602E-01 + total : 0.130680E+02 + cputime/step: 0.158486E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.791249E-01 0.125595E-02 + dot products : 0.193861E+01 0.307716E-01 + geodesic : 0.179043E+01 0.284195E-01 + ffm_dgemm : 0.330895E+00 0.525230E-02 + fmf_dgemm : 0.142454E+01 0.226118E-01 + m_diagonalize : 0.334208E-01 0.530489E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221683E+00 0.351877E-02 + local pseudopotentials : 0.555992E-03 0.882527E-05 + non-local pseudopotentials : 0.256183E+01 0.406640E-01 + hartree potentials : 0.101213E-01 0.160656E-03 + ion-ion interaction : 0.886906E+00 0.140779E-01 + structure factors : 0.744309E-01 0.118144E-02 + phase factors : 0.710487E-04 0.112776E-05 + masking and packing : 0.282909E+00 0.449063E-02 + queue fft : 0.293891E+01 0.466494E-01 + queue fft (serial) : 0.157889E+01 0.250617E-01 + queue fft (message passing): 0.110907E+01 0.176044E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.697 9.618 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.899 beta= 98.202 gamma= 88.841 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64242103 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231025E+03 -0.29154E-06 0.41056E-04 + 20 -0.2085231031E+03 -0.76324E-08 0.30024E-07 + 30 -0.2085231031E+03 -0.88204E-09 0.36839E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231031E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415716838E+02 ( 0.50327E+00/electron) + hartree energy : 0.4602617209E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250501404E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020361565E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474703195E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441985639E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3279860348E+01 ( -0.68330E-01/electron) + V_Coul (planewave) : 0.9205234419E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788707110E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361896248E+00 + + orbital energies: + 0.7055491E+00 ( 19.199eV) + 0.6102029E+00 ( 16.605eV) + 0.5772640E+00 ( 15.708eV) + 0.5628944E+00 ( 15.317eV) + 0.5575078E+00 ( 15.171eV) + 0.5465224E+00 ( 14.872eV) + 0.5419766E+00 ( 14.748eV) + 0.5415477E+00 ( 14.736eV) + 0.5297369E+00 ( 14.415eV) + 0.5143240E+00 ( 13.996eV) + 0.5058086E+00 ( 13.764eV) + 0.4963542E+00 ( 13.507eV) + 0.4704024E+00 ( 12.800eV) + 0.4643373E+00 ( 12.635eV) + 0.4643123E+00 ( 12.635eV) + 0.4305842E+00 ( 11.717eV) + 0.4243298E+00 ( 11.547eV) + 0.4199968E+00 ( 11.429eV) + 0.4028469E+00 ( 10.962eV) + 0.3883313E+00 ( 10.567eV) + 0.3616943E+00 ( 9.842eV) + 0.3535947E+00 ( 9.622eV) + 0.3414214E+00 ( 9.291eV) + 0.3268397E+00 ( 8.894eV) + 0.3206395E+00 ( 8.725eV) + 0.3202127E+00 ( 8.713eV) + 0.3159692E+00 ( 8.598eV) + 0.2997474E+00 ( 8.157eV) + 0.2736509E+00 ( 7.446eV) + 0.2339617E+00 ( 6.366eV) + 0.2105403E+00 ( 5.729eV) + 0.2031991E+00 ( 5.529eV) + 0.1843033E+00 ( 5.015eV) + 0.1817686E+00 ( 4.946eV) + 0.1656484E+00 ( 4.508eV) + 0.1531987E+00 ( 4.169eV) + -0.5797511E-01 ( -1.578eV) + -0.9312610E-01 ( -2.534eV) + -0.1151614E+00 ( -3.134eV) + -0.1276565E+00 ( -3.474eV) + -0.1370783E+00 ( -3.730eV) + -0.1419967E+00 ( -3.864eV) + -0.1746438E+00 ( -4.752eV) + -0.2271155E+00 ( -6.180eV) + -0.2523048E+00 ( -6.866eV) + -0.2842395E+00 ( -7.735eV) + -0.3121723E+00 ( -8.495eV) + -0.3991653E+00 ( -10.862eV) + + Total PSPW energy : -0.2085231031E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304400E+01 + main loop : 0.990938E+01 + epilogue : 0.381482E-01 + total : 0.129915E+02 + cputime/step: 0.159829E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.774868E-01 0.124979E-02 + dot products : 0.192101E+01 0.309840E-01 + geodesic : 0.187167E+01 0.301882E-01 + ffm_dgemm : 0.321295E+00 0.518218E-02 + fmf_dgemm : 0.142142E+01 0.229261E-01 + m_diagonalize : 0.323932E-01 0.522471E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218551E+00 0.352501E-02 + local pseudopotentials : 0.538111E-03 0.867921E-05 + non-local pseudopotentials : 0.252243E+01 0.406844E-01 + hartree potentials : 0.100572E-01 0.162213E-03 + ion-ion interaction : 0.887047E+00 0.143072E-01 + structure factors : 0.727124E-01 0.117278E-02 + phase factors : 0.669956E-04 0.108057E-05 + masking and packing : 0.275106E+00 0.443719E-02 + queue fft : 0.286520E+01 0.462129E-01 + queue fft (serial) : 0.155230E+01 0.250372E-01 + queue fft (message passing): 0.107025E+01 0.172621E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995488084418 48.00000000000001 4.5119155821282675E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.876 beta= 98.206 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244901 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212417E+03 -0.22813E-06 0.39431E-04 + 20 -0.2085212422E+03 -0.62184E-08 0.24895E-07 + 30 -0.2085212422E+03 -0.90671E-09 0.26741E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212422E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416281392E+02 ( 0.50339E+00/electron) + hartree energy : 0.4602484272E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250502517E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020412597E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474667045E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441901454E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276359081E+01 ( -0.68257E-01/electron) + V_Coul (planewave) : 0.9204968545E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788707147E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361473255E+00 + + orbital energies: + 0.7054413E+00 ( 19.196eV) + 0.6102651E+00 ( 16.606eV) + 0.5774526E+00 ( 15.713eV) + 0.5629275E+00 ( 15.318eV) + 0.5574952E+00 ( 15.170eV) + 0.5466005E+00 ( 14.874eV) + 0.5421621E+00 ( 14.753eV) + 0.5419144E+00 ( 14.746eV) + 0.5298103E+00 ( 14.417eV) + 0.5144888E+00 ( 14.000eV) + 0.5058349E+00 ( 13.765eV) + 0.4962990E+00 ( 13.505eV) + 0.4704777E+00 ( 12.802eV) + 0.4644073E+00 ( 12.637eV) + 0.4643937E+00 ( 12.637eV) + 0.4307253E+00 ( 11.721eV) + 0.4243405E+00 ( 11.547eV) + 0.4200269E+00 ( 11.430eV) + 0.4029590E+00 ( 10.965eV) + 0.3884583E+00 ( 10.571eV) + 0.3616911E+00 ( 9.842eV) + 0.3537074E+00 ( 9.625eV) + 0.3413471E+00 ( 9.289eV) + 0.3269312E+00 ( 8.896eV) + 0.3206400E+00 ( 8.725eV) + 0.3201879E+00 ( 8.713eV) + 0.3160813E+00 ( 8.601eV) + 0.2997625E+00 ( 8.157eV) + 0.2736384E+00 ( 7.446eV) + 0.2340098E+00 ( 6.368eV) + 0.2105635E+00 ( 5.730eV) + 0.2032784E+00 ( 5.532eV) + 0.1843224E+00 ( 5.016eV) + 0.1818799E+00 ( 4.949eV) + 0.1657473E+00 ( 4.510eV) + 0.1532800E+00 ( 4.171eV) + -0.5788856E-01 ( -1.575eV) + -0.9310293E-01 ( -2.533eV) + -0.1151003E+00 ( -3.132eV) + -0.1276546E+00 ( -3.474eV) + -0.1369853E+00 ( -3.728eV) + -0.1420374E+00 ( -3.865eV) + -0.1746157E+00 ( -4.752eV) + -0.2271577E+00 ( -6.181eV) + -0.2522313E+00 ( -6.864eV) + -0.2842272E+00 ( -7.734eV) + -0.3120250E+00 ( -8.491eV) + -0.3991156E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212422E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306057E+01 + main loop : 0.940620E+01 + epilogue : 0.376022E-01 + total : 0.125044E+02 + cputime/step: 0.156770E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.750217E-01 0.125036E-02 + dot products : 0.181041E+01 0.301736E-01 + geodesic : 0.163728E+01 0.272880E-01 + ffm_dgemm : 0.306786E+00 0.511310E-02 + fmf_dgemm : 0.132048E+01 0.220080E-01 + m_diagonalize : 0.311506E-01 0.519176E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211626E+00 0.352710E-02 + local pseudopotentials : 0.560045E-03 0.933409E-05 + non-local pseudopotentials : 0.239671E+01 0.399452E-01 + hartree potentials : 0.925899E-02 0.154316E-03 + ion-ion interaction : 0.887647E+00 0.147941E-01 + structure factors : 0.721161E-01 0.120194E-02 + phase factors : 0.779629E-04 0.129938E-05 + masking and packing : 0.274364E+00 0.457273E-02 + queue fft : 0.279960E+01 0.466600E-01 + queue fft (serial) : 0.151639E+01 0.252732E-01 + queue fft (message passing): 0.104725E+01 0.174542E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:29 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.876 beta= 98.206 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244901 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212452E+03 -0.96421E-09 0.19110E-06 + 20 -0.2085212452E+03 -0.67440E-09 0.50147E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212452E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416278339E+02 ( 0.50339E+00/electron) + hartree energy : 0.4602447788E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5250499952E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020415868E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474665538E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441894179E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3276272618E+01 ( -0.68256E-01/electron) + V_Coul (planewave) : 0.9204895575E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788703556E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361473651E+00 + + orbital energies: + 0.7054534E+00 ( 19.197eV) + 0.6102646E+00 ( 16.606eV) + 0.5774486E+00 ( 15.713eV) + 0.5629232E+00 ( 15.318eV) + 0.5574954E+00 ( 15.170eV) + 0.5465985E+00 ( 14.874eV) + 0.5421668E+00 ( 14.753eV) + 0.5419167E+00 ( 14.746eV) + 0.5298123E+00 ( 14.417eV) + 0.5144856E+00 ( 14.000eV) + 0.5058311E+00 ( 13.764eV) + 0.4962935E+00 ( 13.505eV) + 0.4704756E+00 ( 12.802eV) + 0.4644032E+00 ( 12.637eV) + 0.4643961E+00 ( 12.637eV) + 0.4307173E+00 ( 11.721eV) + 0.4243361E+00 ( 11.547eV) + 0.4200248E+00 ( 11.430eV) + 0.4029605E+00 ( 10.965eV) + 0.3884611E+00 ( 10.571eV) + 0.3616947E+00 ( 9.842eV) + 0.3537138E+00 ( 9.625eV) + 0.3413459E+00 ( 9.289eV) + 0.3269275E+00 ( 8.896eV) + 0.3206364E+00 ( 8.725eV) + 0.3201902E+00 ( 8.713eV) + 0.3160853E+00 ( 8.601eV) + 0.2997656E+00 ( 8.157eV) + 0.2736350E+00 ( 7.446eV) + 0.2340048E+00 ( 6.368eV) + 0.2105641E+00 ( 5.730eV) + 0.2032723E+00 ( 5.531eV) + 0.1843226E+00 ( 5.016eV) + 0.1818797E+00 ( 4.949eV) + 0.1657482E+00 ( 4.510eV) + 0.1532838E+00 ( 4.171eV) + -0.5788515E-01 ( -1.575eV) + -0.9309943E-01 ( -2.533eV) + -0.1151040E+00 ( -3.132eV) + -0.1276537E+00 ( -3.474eV) + -0.1369878E+00 ( -3.728eV) + -0.1420392E+00 ( -3.865eV) + -0.1746167E+00 ( -4.752eV) + -0.2271611E+00 ( -6.181eV) + -0.2522367E+00 ( -6.864eV) + -0.2842199E+00 ( -7.734eV) + -0.3120229E+00 ( -8.491eV) + -0.3991162E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223182E+00 + main loop : 0.461142E+01 + epilogue : 0.370309E-01 + total : 0.487163E+01 + cputime/step: 0.170793E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.356431E-01 0.132011E-02 + dot products : 0.873117E+00 0.323377E-01 + geodesic : 0.709567E+00 0.262803E-01 + ffm_dgemm : 0.131941E+00 0.488669E-02 + fmf_dgemm : 0.561417E+00 0.207932E-01 + m_diagonalize : 0.138147E-01 0.511655E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.950050E-01 0.351871E-02 + local pseudopotentials : 0.543118E-03 0.201155E-04 + non-local pseudopotentials : 0.121007E+01 0.448174E-01 + hartree potentials : 0.428653E-02 0.158760E-03 + ion-ion interaction : 0.591449E+00 0.219055E-01 + structure factors : 0.418873E-01 0.155138E-02 + phase factors : 0.658035E-04 0.243717E-05 + masking and packing : 0.129606E+00 0.480024E-02 + queue fft : 0.127288E+01 0.471437E-01 + queue fft (serial) : 0.677697E+00 0.250999E-01 + queue fft (message passing): 0.485387E+00 0.179773E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:34 2011 <<< +warning: line search wanted E= -208.523375 found E= -208.513975 Giving up search, set alpha= 0.01 + + -------- + Step 126 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96665319 5.49052218 3.03275846 + 2 Si 14.0000 4.35213058 6.30679496 6.58469680 + 3 Si 14.0000 1.96223821 9.99706112 3.34146798 + 4 Si 14.0000 3.35654556 1.80025602 6.27598728 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22335893 9.14021996 8.74586108 + 7 Mg 12.0000 4.09542484 2.65709718 0.87159418 + 8 O 8.0000 0.09418598 8.30950492 1.64984091 + 9 O 8.0000 5.22459779 3.48781222 7.96761435 + 10 O 8.0000 3.44657582 7.26265291 3.48113029 + 11 O 8.0000 1.87220795 4.53466423 6.13632497 + 12 O 8.0000 0.55956923 5.82148718 9.54029879 + 13 O 8.0000 4.75921454 5.97582996 0.07715647 + 14 O 8.0000 1.26380466 2.11157132 2.34203063 + 15 O 8.0000 4.05497911 9.68574582 7.27542463 + 16 O 8.0000 4.59306865 11.30960240 3.58837077 + 17 O 8.0000 0.72571511 0.48771474 6.02908449 + 18 O 8.0000 0.11934283 7.69553512 5.63575447 + 19 O 8.0000 5.19944094 4.10178202 3.98170079 + 20 H 1.0000 5.59321187 9.23114741 4.86520689 + 21 H 1.0000 -0.27442810 2.56616973 4.75224837 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.882 beta= 98.205 gamma= 88.839 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.882 beta= 98.205 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244201 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085232391E+03 -0.64034E-07 0.44522E-05 + 20 -0.2085232393E+03 -0.30238E-08 0.13366E-07 + 30 -0.2085232393E+03 -0.87960E-09 0.58409E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085232393E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2416108414E+02 ( 0.50336E+00/electron) + hartree energy : 0.4602661827E+02 ( 0.95889E+00/electron) + exc-corr energy : -0.5250534390E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020398628E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474724744E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441963990E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280726360E+01 ( -0.68348E-01/electron) + V_Coul (planewave) : 0.9205323654E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788750150E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361654659E+00 + + orbital energies: + 0.7054684E+00 ( 19.197eV) + 0.6102623E+00 ( 16.606eV) + 0.5774054E+00 ( 15.712eV) + 0.5629408E+00 ( 15.319eV) + 0.5575091E+00 ( 15.171eV) + 0.5465626E+00 ( 14.873eV) + 0.5420743E+00 ( 14.751eV) + 0.5416251E+00 ( 14.738eV) + 0.5298045E+00 ( 14.417eV) + 0.5144607E+00 ( 13.999eV) + 0.5058430E+00 ( 13.765eV) + 0.4963147E+00 ( 13.506eV) + 0.4704635E+00 ( 12.802eV) + 0.4643811E+00 ( 12.637eV) + 0.4643654E+00 ( 12.636eV) + 0.4306912E+00 ( 11.720eV) + 0.4243799E+00 ( 11.548eV) + 0.4199792E+00 ( 11.428eV) + 0.4028842E+00 ( 10.963eV) + 0.3884009E+00 ( 10.569eV) + 0.3616825E+00 ( 9.842eV) + 0.3535993E+00 ( 9.622eV) + 0.3413796E+00 ( 9.289eV) + 0.3269040E+00 ( 8.896eV) + 0.3206349E+00 ( 8.725eV) + 0.3201944E+00 ( 8.713eV) + 0.3160427E+00 ( 8.600eV) + 0.2997498E+00 ( 8.157eV) + 0.2736521E+00 ( 7.447eV) + 0.2340204E+00 ( 6.368eV) + 0.2105514E+00 ( 5.729eV) + 0.2032462E+00 ( 5.531eV) + 0.1843307E+00 ( 5.016eV) + 0.1818551E+00 ( 4.949eV) + 0.1657107E+00 ( 4.509eV) + 0.1532729E+00 ( 4.171eV) + -0.5789139E-01 ( -1.575eV) + -0.9308110E-01 ( -2.533eV) + -0.1150985E+00 ( -3.132eV) + -0.1276375E+00 ( -3.473eV) + -0.1369962E+00 ( -3.728eV) + -0.1420129E+00 ( -3.864eV) + -0.1746042E+00 ( -4.751eV) + -0.2271345E+00 ( -6.181eV) + -0.2522398E+00 ( -6.864eV) + -0.2842250E+00 ( -7.734eV) + -0.3120573E+00 ( -8.492eV) + -0.3991224E+00 ( -10.861eV) + + Total PSPW energy : -0.2085232393E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00454 0.00081 0.00157 ) + 2 Si ( 0.00454 -0.00081 -0.00157 ) + 3 Si ( 0.00169 -0.00106 0.00188 ) + 4 Si ( -0.00169 0.00106 -0.00188 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00191 -0.00064 -0.00302 ) + 7 Mg ( 0.00191 0.00064 0.00302 ) + 8 O ( 0.00297 -0.00833 -0.00061 ) + 9 O ( -0.00297 0.00833 0.00061 ) + 10 O ( 0.00209 0.00448 -0.01149 ) + 11 O ( -0.00209 -0.00448 0.01149 ) + 12 O ( -0.00394 -0.00760 0.00870 ) + 13 O ( 0.00394 0.00760 -0.00870 ) + 14 O ( -0.00320 0.00520 0.00092 ) + 15 O ( 0.00320 -0.00520 -0.00092 ) + 16 O ( 0.00100 0.00730 -0.01042 ) + 17 O ( -0.00100 -0.00730 0.01042 ) + 18 O ( -0.00878 -0.00728 0.00529 ) + 19 O ( 0.00878 0.00728 -0.00529 ) + 20 H ( -0.00137 0.00218 0.00019 ) + 21 H ( 0.00137 -0.00218 -0.00019 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.398558E-01 + |F|/nion = 0.189789E-02 + max|Fatom|= 0.127610E-01 ( 0.656eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00069 -0.00539 0.00509 ) + ( -0.01140 0.00384 -0.01513 ) + ( 0.00667 -0.01317 -0.00296 ) + =================================================== + |S| = 0.25608E-01 + pressure = 0.524E-03 au + = 0.154E+00 Mbar + = 0.154E+02 GPa + = 0.152E+06 atm + + + dE/da = 0.00046 + dE/db = 0.00384 + dE/dc = -0.00474 + dE/dalpha = 0.14591 + dE/dbeta = -0.04495 + dE/dgamma = 0.08014 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304067E+01 + main loop : 0.136283E+02 + epilogue : 0.384688E-01 + total : 0.167074E+02 + cputime/step: 0.239093E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.972848E-01 0.170675E-02 + dot products : 0.195714E+01 0.343359E-01 + geodesic : 0.166971E+01 0.292931E-01 + ffm_dgemm : 0.283906E+00 0.498082E-02 + fmf_dgemm : 0.126290E+01 0.221562E-01 + m_diagonalize : 0.289626E-01 0.508116E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200899E+00 0.352455E-02 + local pseudopotentials : 0.426149E-02 0.747630E-04 + non-local pseudopotentials : 0.262661E+01 0.460809E-01 + hartree potentials : 0.893283E-02 0.156716E-03 + ion-ion interaction : 0.183705E+01 0.322289E-01 + structure factors : 0.853105E-01 0.149667E-02 + phase factors : 0.650883E-04 0.114190E-05 + masking and packing : 0.264622E+00 0.464249E-02 + queue fft : 0.259979E+01 0.456103E-01 + queue fft (serial) : 0.142585E+01 0.250149E-01 + queue fft (message passing): 0.955956E+00 0.167712E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 126 -208.52323932 -4.5D-05 0.14591 0.05109 0.00002 0.00010 9395.0 + ok ok + + Forcing step in negative mode 1 eval=-1.9D+00 grad= 3.4D-03 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99977031873281 48.00000000000000 2.2968126718581061E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.145 0.000 > + a2=< 0.000 10.952 0.000 > + a3=< -1.426 0.739 9.612 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.574 -0.046 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.952 c= 9.745 + alpha= 85.649 beta= 98.315 gamma= 88.768 + omega= 707.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64295608 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084993187E+03 -0.67150E-04 0.15275E-01 + 20 -0.2084994467E+03 -0.10844E-05 0.45947E-05 + 30 -0.2084994490E+03 -0.35937E-07 0.59470E-07 + 40 -0.2084994491E+03 -0.10986E-08 0.17335E-08 + 50 -0.2084994491E+03 -0.76029E-09 0.32134E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084994491E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2427291597E+02 ( 0.50569E+00/electron) + hartree energy : 0.4602174365E+02 ( 0.95879E+00/electron) + exc-corr energy : -0.5251129933E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021344965E+03 ( -0.96255E+01/ion) + + kinetic (planewave) : 0.1474719800E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1440902069E+03 ( -0.30019E+01/electron) + V_nl (planewave) : -0.3257169984E+01 ( -0.67858E-01/electron) + V_Coul (planewave) : 0.9204348729E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6789517444E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8354065907E+00 + + orbital energies: + 0.7042896E+00 ( 19.165eV) + 0.6104726E+00 ( 16.612eV) + 0.5801225E+00 ( 15.786eV) + 0.5646973E+00 ( 15.366eV) + 0.5596968E+00 ( 15.230eV) + 0.5460567E+00 ( 14.859eV) + 0.5453197E+00 ( 14.839eV) + 0.5451967E+00 ( 14.836eV) + 0.5315537E+00 ( 14.464eV) + 0.5167058E+00 ( 14.060eV) + 0.5062403E+00 ( 13.776eV) + 0.4953177E+00 ( 13.478eV) + 0.4717894E+00 ( 12.838eV) + 0.4670208E+00 ( 12.708eV) + 0.4648079E+00 ( 12.648eV) + 0.4339005E+00 ( 11.807eV) + 0.4255999E+00 ( 11.581eV) + 0.4206223E+00 ( 11.446eV) + 0.4039773E+00 ( 10.993eV) + 0.3909294E+00 ( 10.638eV) + 0.3622109E+00 ( 9.856eV) + 0.3552097E+00 ( 9.666eV) + 0.3402942E+00 ( 9.260eV) + 0.3285466E+00 ( 8.940eV) + 0.3206814E+00 ( 8.726eV) + 0.3202813E+00 ( 8.715eV) + 0.3179543E+00 ( 8.652eV) + 0.3005592E+00 ( 8.179eV) + 0.2740113E+00 ( 7.456eV) + 0.2354342E+00 ( 6.407eV) + 0.2103221E+00 ( 5.723eV) + 0.2044403E+00 ( 5.563eV) + 0.1838751E+00 ( 5.004eV) + 0.1833735E+00 ( 4.990eV) + 0.1682394E+00 ( 4.578eV) + 0.1564600E+00 ( 4.258eV) + -0.5517823E-01 ( -1.501eV) + -0.9219756E-01 ( -2.509eV) + -0.1142651E+00 ( -3.109eV) + -0.1284252E+00 ( -3.495eV) + -0.1351227E+00 ( -3.677eV) + -0.1424934E+00 ( -3.877eV) + -0.1735681E+00 ( -4.723eV) + -0.2276274E+00 ( -6.194eV) + -0.2513989E+00 ( -6.841eV) + -0.2834453E+00 ( -7.713eV) + -0.3080361E+00 ( -8.382eV) + -0.3979946E+00 ( -10.830eV) + + Total PSPW energy : -0.2084994491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306090E+01 + main loop : 0.142798E+02 + epilogue : 0.366180E-01 + total : 0.173773E+02 + cputime/step: 0.151913E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117443E+00 0.124939E-02 + dot products : 0.261831E+01 0.278544E-01 + geodesic : 0.261497E+01 0.278189E-01 + ffm_dgemm : 0.476928E+00 0.507371E-02 + fmf_dgemm : 0.202100E+01 0.215000E-01 + m_diagonalize : 0.473039E-01 0.503233E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331673E+00 0.352844E-02 + local pseudopotentials : 0.580788E-03 0.617859E-05 + non-local pseudopotentials : 0.343139E+01 0.365041E-01 + hartree potentials : 0.144794E-01 0.154036E-03 + ion-ion interaction : 0.149710E+01 0.159266E-01 + structure factors : 0.110273E+00 0.117312E-02 + phase factors : 0.569820E-04 0.606192E-06 + masking and packing : 0.414471E+00 0.440927E-02 + queue fft : 0.430361E+01 0.457831E-01 + queue fft (serial) : 0.239006E+01 0.254262E-01 + queue fft (message passing): 0.155881E+01 0.165831E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:08 2011 <<< + Line search: + step= 1.00 grad=-3.1D-03 hess= 2.7D-02 energy= -208.499449 mode=bracket + new step= 0.06 predicted energy= -208.523328 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.702 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.868 beta= 98.211 gamma= 88.835 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247123 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212469E+03 -0.65671E-04 0.13555E-01 + 20 -0.2085213711E+03 -0.10126E-05 0.42629E-05 + 30 -0.2085213732E+03 -0.32466E-07 0.48204E-07 + 40 -0.2085213733E+03 -0.97300E-09 0.16879E-08 + 50 -0.2085213733E+03 -0.67160E-09 0.28219E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213733E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416759860E+02 ( 0.50349E+00/electron) + hartree energy : 0.4602569740E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250555344E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020454872E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474698165E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441888166E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3277029881E+01 ( -0.68271E-01/electron) + V_Coul (planewave) : 0.9205139480E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788776618E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361183381E+00 + + orbital energies: + 0.7053934E+00 ( 19.195eV) + 0.6102788E+00 ( 16.607eV) + 0.5775795E+00 ( 15.717eV) + 0.5629843E+00 ( 15.320eV) + 0.5575246E+00 ( 15.171eV) + 0.5465491E+00 ( 14.872eV) + 0.5422839E+00 ( 14.756eV) + 0.5420474E+00 ( 14.750eV) + 0.5298912E+00 ( 14.419eV) + 0.5145883E+00 ( 14.003eV) + 0.5058498E+00 ( 13.765eV) + 0.4962646E+00 ( 13.504eV) + 0.4705269E+00 ( 12.804eV) + 0.4645105E+00 ( 12.640eV) + 0.4644280E+00 ( 12.638eV) + 0.4308673E+00 ( 11.725eV) + 0.4243593E+00 ( 11.547eV) + 0.4200270E+00 ( 11.430eV) + 0.4030030E+00 ( 10.966eV) + 0.3885747E+00 ( 10.574eV) + 0.3617134E+00 ( 9.843eV) + 0.3537668E+00 ( 9.627eV) + 0.3413065E+00 ( 9.287eV) + 0.3269938E+00 ( 8.898eV) + 0.3206280E+00 ( 8.725eV) + 0.3202096E+00 ( 8.713eV) + 0.3161643E+00 ( 8.603eV) + 0.2998105E+00 ( 8.158eV) + 0.2736428E+00 ( 7.446eV) + 0.2340741E+00 ( 6.370eV) + 0.2105514E+00 ( 5.729eV) + 0.2033324E+00 ( 5.533eV) + 0.1842965E+00 ( 5.015eV) + 0.1819484E+00 ( 4.951eV) + 0.1658655E+00 ( 4.513eV) + 0.1534433E+00 ( 4.175eV) + -0.5775513E-01 ( -1.572eV) + -0.9305902E-01 ( -2.532eV) + -0.1150642E+00 ( -3.131eV) + -0.1276900E+00 ( -3.475eV) + -0.1368921E+00 ( -3.725eV) + -0.1420433E+00 ( -3.865eV) + -0.1745551E+00 ( -4.750eV) + -0.2271662E+00 ( -6.182eV) + -0.2521953E+00 ( -6.863eV) + -0.2841821E+00 ( -7.733eV) + -0.3118224E+00 ( -8.485eV) + -0.3990547E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213733E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304638E+01 + main loop : 0.155035E+02 + epilogue : 0.375681E-01 + total : 0.185875E+02 + cputime/step: 0.161495E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120075E+00 0.125078E-02 + dot products : 0.306818E+01 0.319603E-01 + geodesic : 0.284434E+01 0.296286E-01 + ffm_dgemm : 0.483933E+00 0.504097E-02 + fmf_dgemm : 0.210970E+01 0.219761E-01 + m_diagonalize : 0.484297E-01 0.504476E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338231E+00 0.352324E-02 + local pseudopotentials : 0.560999E-03 0.584374E-05 + non-local pseudopotentials : 0.398874E+01 0.415494E-01 + hartree potentials : 0.153220E-01 0.159604E-03 + ion-ion interaction : 0.147877E+01 0.154038E-01 + structure factors : 0.119937E+00 0.124935E-02 + phase factors : 0.619888E-04 0.645717E-06 + masking and packing : 0.426594E+00 0.444369E-02 + queue fft : 0.451365E+01 0.470172E-01 + queue fft (serial) : 0.241792E+01 0.251867E-01 + queue fft (message passing): 0.170696E+01 0.177808E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.879 beta= 98.206 gamma= 88.838 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244931 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212389E+03 -0.12215E-06 0.28222E-04 + 20 -0.2085212391E+03 -0.19052E-08 0.79229E-08 + 30 -0.2085212391E+03 -0.86345E-09 0.18014E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212391E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416305592E+02 ( 0.50340E+00/electron) + hartree energy : 0.4602509034E+02 ( 0.95886E+00/electron) + exc-corr energy : -0.5250508312E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020412711E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474669854E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441906375E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276323120E+01 ( -0.68257E-01/electron) + V_Coul (planewave) : 0.9205018067E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788714947E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361459966E+00 + + orbital energies: + 0.7054436E+00 ( 19.196eV) + 0.6102535E+00 ( 16.606eV) + 0.5774506E+00 ( 15.713eV) + 0.5629313E+00 ( 15.318eV) + 0.5575018E+00 ( 15.171eV) + 0.5465781E+00 ( 14.873eV) + 0.5421667E+00 ( 14.753eV) + 0.5419276E+00 ( 14.747eV) + 0.5298134E+00 ( 14.417eV) + 0.5144804E+00 ( 14.000eV) + 0.5058316E+00 ( 13.764eV) + 0.4963024E+00 ( 13.505eV) + 0.4704752E+00 ( 12.802eV) + 0.4644240E+00 ( 12.638eV) + 0.4643885E+00 ( 12.637eV) + 0.4307370E+00 ( 11.721eV) + 0.4243343E+00 ( 11.547eV) + 0.4200325E+00 ( 11.430eV) + 0.4029599E+00 ( 10.965eV) + 0.3884694E+00 ( 10.571eV) + 0.3616985E+00 ( 9.842eV) + 0.3537188E+00 ( 9.625eV) + 0.3413480E+00 ( 9.289eV) + 0.3269320E+00 ( 8.896eV) + 0.3206400E+00 ( 8.725eV) + 0.3201973E+00 ( 8.713eV) + 0.3160824E+00 ( 8.601eV) + 0.2997732E+00 ( 8.157eV) + 0.2736405E+00 ( 7.446eV) + 0.2340130E+00 ( 6.368eV) + 0.2105577E+00 ( 5.730eV) + 0.2032828E+00 ( 5.532eV) + 0.1843088E+00 ( 5.015eV) + 0.1818758E+00 ( 4.949eV) + 0.1657615E+00 ( 4.511eV) + 0.1533020E+00 ( 4.172eV) + -0.5787631E-01 ( -1.575eV) + -0.9310504E-01 ( -2.534eV) + -0.1151054E+00 ( -3.132eV) + -0.1276687E+00 ( -3.474eV) + -0.1369814E+00 ( -3.727eV) + -0.1420342E+00 ( -3.865eV) + -0.1746100E+00 ( -4.751eV) + -0.2271537E+00 ( -6.181eV) + -0.2522364E+00 ( -6.864eV) + -0.2842221E+00 ( -7.734eV) + -0.3120027E+00 ( -8.490eV) + -0.3991103E+00 ( -10.860eV) + + Total PSPW energy : -0.2085212391E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304777E+01 + main loop : 0.868946E+01 + epilogue : 0.364521E-01 + total : 0.117737E+02 + cputime/step: 0.160916E+00 ( 54 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.677314E-01 0.125428E-02 + dot products : 0.170328E+01 0.315423E-01 + geodesic : 0.153712E+01 0.284651E-01 + ffm_dgemm : 0.264037E+00 0.488957E-02 + fmf_dgemm : 0.114008E+01 0.211126E-01 + m_diagonalize : 0.266824E-01 0.494118E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190194E+00 0.352211E-02 + local pseudopotentials : 0.585079E-03 0.108348E-04 + non-local pseudopotentials : 0.222626E+01 0.412270E-01 + hartree potentials : 0.860190E-02 0.159295E-03 + ion-ion interaction : 0.890432E+00 0.164895E-01 + structure factors : 0.698366E-01 0.129327E-02 + phase factors : 0.739098E-04 0.136870E-05 + masking and packing : 0.241728E+00 0.447645E-02 + queue fft : 0.250503E+01 0.463895E-01 + queue fft (serial) : 0.135614E+01 0.251138E-01 + queue fft (message passing): 0.936372E+00 0.173402E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.699 9.618 > + reciprocal: b1=< 0.934 0.000 0.136 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.885 beta= 98.203 gamma= 88.840 + omega= 708.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243471 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085231944E+03 -0.12235E-06 0.14470E-04 + 20 -0.2085231947E+03 -0.49276E-08 0.22872E-07 + 30 -0.2085231947E+03 -0.79947E-09 0.18954E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085231947E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2415956358E+02 ( 0.50332E+00/electron) + hartree energy : 0.4602641386E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250518679E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020384531E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474715250E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441970113E+03 ( -0.30041E+01/electron) + V_nl (planewave) : -0.3280482447E+01 ( -0.68343E-01/electron) + V_Coul (planewave) : 0.9205282772E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788729542E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361747220E+00 + + orbital energies: + 0.7054854E+00 ( 19.197eV) + 0.6102540E+00 ( 16.606eV) + 0.5773625E+00 ( 15.711eV) + 0.5629232E+00 ( 15.318eV) + 0.5575017E+00 ( 15.171eV) + 0.5465721E+00 ( 14.873eV) + 0.5420350E+00 ( 14.750eV) + 0.5415853E+00 ( 14.737eV) + 0.5297783E+00 ( 14.416eV) + 0.5144248E+00 ( 13.998eV) + 0.5058369E+00 ( 13.765eV) + 0.4963273E+00 ( 13.506eV) + 0.4704465E+00 ( 12.802eV) + 0.4643521E+00 ( 12.636eV) + 0.4643519E+00 ( 12.636eV) + 0.4306479E+00 ( 11.719eV) + 0.4243717E+00 ( 11.548eV) + 0.4199807E+00 ( 11.428eV) + 0.4028700E+00 ( 10.963eV) + 0.3883653E+00 ( 10.568eV) + 0.3616774E+00 ( 9.842eV) + 0.3535833E+00 ( 9.622eV) + 0.3413934E+00 ( 9.290eV) + 0.3268836E+00 ( 8.895eV) + 0.3206388E+00 ( 8.725eV) + 0.3201900E+00 ( 8.713eV) + 0.3160151E+00 ( 8.599eV) + 0.2997371E+00 ( 8.156eV) + 0.2736513E+00 ( 7.446eV) + 0.2340001E+00 ( 6.368eV) + 0.2105535E+00 ( 5.729eV) + 0.2032296E+00 ( 5.530eV) + 0.1843348E+00 ( 5.016eV) + 0.1818307E+00 ( 4.948eV) + 0.1656756E+00 ( 4.508eV) + 0.1532254E+00 ( 4.170eV) + -0.5793210E-01 ( -1.576eV) + -0.9309635E-01 ( -2.533eV) + -0.1151122E+00 ( -3.132eV) + -0.1276304E+00 ( -3.473eV) + -0.1370260E+00 ( -3.729eV) + -0.1420099E+00 ( -3.864eV) + -0.1746224E+00 ( -4.752eV) + -0.2271304E+00 ( -6.181eV) + -0.2522535E+00 ( -6.864eV) + -0.2842385E+00 ( -7.735eV) + -0.3121179E+00 ( -8.493eV) + -0.3991411E+00 ( -10.861eV) + + Total PSPW energy : -0.2085231947E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304603E+01 + main loop : 0.970457E+01 + epilogue : 0.379369E-01 + total : 0.127885E+02 + cputime/step: 0.164484E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.744557E-01 0.126196E-02 + dot products : 0.192119E+01 0.325626E-01 + geodesic : 0.184458E+01 0.312642E-01 + ffm_dgemm : 0.311821E+00 0.528510E-02 + fmf_dgemm : 0.137563E+01 0.233158E-01 + m_diagonalize : 0.313897E-01 0.532029E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207849E+00 0.352286E-02 + local pseudopotentials : 0.542879E-03 0.920134E-05 + non-local pseudopotentials : 0.247909E+01 0.420184E-01 + hartree potentials : 0.965476E-02 0.163640E-03 + ion-ion interaction : 0.887498E+00 0.150423E-01 + structure factors : 0.717349E-01 0.121585E-02 + phase factors : 0.648499E-04 0.109915E-05 + masking and packing : 0.267286E+00 0.453027E-02 + queue fft : 0.277544E+01 0.470414E-01 + queue fft (serial) : 0.148519E+01 0.251728E-01 + queue fft (message passing): 0.105261E+01 0.178409E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995493385372 48.00000000000001 4.5066146284966635E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.879 beta= 98.206 gamma= 88.838 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244931 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212397E+03 -0.94137E-07 0.13236E-04 + 20 -0.2085212400E+03 -0.37096E-08 0.18512E-07 + 30 -0.2085212400E+03 -0.85818E-09 0.13376E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212400E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416305695E+02 ( 0.50340E+00/electron) + hartree energy : 0.4602500618E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250507375E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020413537E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474669372E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441904318E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276324165E+01 ( -0.68257E-01/electron) + V_Coul (planewave) : 0.9205001236E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788713668E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361459361E+00 + + orbital energies: + 0.7054482E+00 ( 19.196eV) + 0.6102551E+00 ( 16.606eV) + 0.5774508E+00 ( 15.713eV) + 0.5629307E+00 ( 15.318eV) + 0.5575010E+00 ( 15.170eV) + 0.5465812E+00 ( 14.873eV) + 0.5421672E+00 ( 14.753eV) + 0.5419282E+00 ( 14.747eV) + 0.5298129E+00 ( 14.417eV) + 0.5144809E+00 ( 14.000eV) + 0.5058297E+00 ( 13.764eV) + 0.4963007E+00 ( 13.505eV) + 0.4704755E+00 ( 12.802eV) + 0.4644219E+00 ( 12.638eV) + 0.4643911E+00 ( 12.637eV) + 0.4307339E+00 ( 11.721eV) + 0.4243335E+00 ( 11.547eV) + 0.4200317E+00 ( 11.430eV) + 0.4029621E+00 ( 10.965eV) + 0.3884698E+00 ( 10.571eV) + 0.3616996E+00 ( 9.842eV) + 0.3537199E+00 ( 9.625eV) + 0.3413482E+00 ( 9.289eV) + 0.3269297E+00 ( 8.896eV) + 0.3206392E+00 ( 8.725eV) + 0.3201963E+00 ( 8.713eV) + 0.3160840E+00 ( 8.601eV) + 0.2997734E+00 ( 8.157eV) + 0.2736382E+00 ( 7.446eV) + 0.2340106E+00 ( 6.368eV) + 0.2105593E+00 ( 5.730eV) + 0.2032812E+00 ( 5.532eV) + 0.1843096E+00 ( 5.015eV) + 0.1818776E+00 ( 4.949eV) + 0.1657606E+00 ( 4.511eV) + 0.1533025E+00 ( 4.172eV) + -0.5787661E-01 ( -1.575eV) + -0.9310491E-01 ( -2.534eV) + -0.1151053E+00 ( -3.132eV) + -0.1276680E+00 ( -3.474eV) + -0.1369813E+00 ( -3.727eV) + -0.1420334E+00 ( -3.865eV) + -0.1746110E+00 ( -4.751eV) + -0.2271563E+00 ( -6.181eV) + -0.2522358E+00 ( -6.864eV) + -0.2842210E+00 ( -7.734eV) + -0.3120038E+00 ( -8.490eV) + -0.3991103E+00 ( -10.860eV) + + Total PSPW energy : -0.2085212400E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305755E+01 + main loop : 0.926895E+01 + epilogue : 0.378709E-01 + total : 0.123644E+02 + cputime/step: 0.157101E+00 ( 59 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.741870E-01 0.125741E-02 + dot products : 0.175744E+01 0.297872E-01 + geodesic : 0.160419E+01 0.271897E-01 + ffm_dgemm : 0.295762E+00 0.501292E-02 + fmf_dgemm : 0.128748E+01 0.218216E-01 + m_diagonalize : 0.302989E-01 0.513541E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207835E+00 0.352263E-02 + local pseudopotentials : 0.556946E-03 0.943976E-05 + non-local pseudopotentials : 0.235520E+01 0.399187E-01 + hartree potentials : 0.929189E-02 0.157490E-03 + ion-ion interaction : 0.887487E+00 0.150422E-01 + structure factors : 0.718284E-01 0.121743E-02 + phase factors : 0.681877E-04 0.115572E-05 + masking and packing : 0.266541E+00 0.451765E-02 + queue fft : 0.275237E+01 0.466503E-01 + queue fft (serial) : 0.148454E+01 0.251617E-01 + queue fft (message passing): 0.103457E+01 0.175351E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:03 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.879 beta= 98.206 gamma= 88.838 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244931 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212416E+03 -0.60164E-09 0.11125E-06 + 20 -0.2085212416E+03 -0.41824E-09 0.31872E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212416E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416308767E+02 ( 0.50340E+00/electron) + hartree energy : 0.4602486633E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250505305E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020415188E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474668191E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441900727E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276282563E+01 ( -0.68256E-01/electron) + V_Coul (planewave) : 0.9204973266E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788710888E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361455966E+00 + + orbital energies: + 0.7054547E+00 ( 19.197eV) + 0.6102577E+00 ( 16.606eV) + 0.5774516E+00 ( 15.713eV) + 0.5629288E+00 ( 15.318eV) + 0.5574987E+00 ( 15.170eV) + 0.5465871E+00 ( 14.874eV) + 0.5421686E+00 ( 14.753eV) + 0.5419297E+00 ( 14.747eV) + 0.5298129E+00 ( 14.417eV) + 0.5144818E+00 ( 14.000eV) + 0.5058266E+00 ( 13.764eV) + 0.4962978E+00 ( 13.505eV) + 0.4704760E+00 ( 12.802eV) + 0.4644180E+00 ( 12.638eV) + 0.4643967E+00 ( 12.637eV) + 0.4307280E+00 ( 11.721eV) + 0.4243325E+00 ( 11.547eV) + 0.4200305E+00 ( 11.430eV) + 0.4029664E+00 ( 10.965eV) + 0.3884711E+00 ( 10.571eV) + 0.3617021E+00 ( 9.842eV) + 0.3537225E+00 ( 9.625eV) + 0.3413492E+00 ( 9.289eV) + 0.3269250E+00 ( 8.896eV) + 0.3206382E+00 ( 8.725eV) + 0.3201944E+00 ( 8.713eV) + 0.3160873E+00 ( 8.601eV) + 0.2997746E+00 ( 8.157eV) + 0.2736338E+00 ( 7.446eV) + 0.2340057E+00 ( 6.368eV) + 0.2105631E+00 ( 5.730eV) + 0.2032787E+00 ( 5.532eV) + 0.1843110E+00 ( 5.015eV) + 0.1818818E+00 ( 4.949eV) + 0.1657597E+00 ( 4.511eV) + 0.1533059E+00 ( 4.172eV) + -0.5787480E-01 ( -1.575eV) + -0.9310560E-01 ( -2.534eV) + -0.1151043E+00 ( -3.132eV) + -0.1276669E+00 ( -3.474eV) + -0.1369807E+00 ( -3.727eV) + -0.1420320E+00 ( -3.865eV) + -0.1746123E+00 ( -4.751eV) + -0.2271614E+00 ( -6.181eV) + -0.2522346E+00 ( -6.864eV) + -0.2842184E+00 ( -7.734eV) + -0.3120037E+00 ( -8.490eV) + -0.3991096E+00 ( -10.860eV) + + Total PSPW energy : -0.2085212416E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225135E+00 + main loop : 0.446447E+01 + epilogue : 0.377929E-01 + total : 0.472740E+01 + cputime/step: 0.171710E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.343845E-01 0.132248E-02 + dot products : 0.809713E+00 0.311428E-01 + geodesic : 0.678695E+00 0.261037E-01 + ffm_dgemm : 0.132528E+00 0.509723E-02 + fmf_dgemm : 0.563472E+00 0.216720E-01 + m_diagonalize : 0.136418E-01 0.524686E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.917199E-01 0.352769E-02 + local pseudopotentials : 0.551939E-03 0.212284E-04 + non-local pseudopotentials : 0.113319E+01 0.435842E-01 + hartree potentials : 0.424266E-02 0.163179E-03 + ion-ion interaction : 0.591967E+00 0.227679E-01 + structure factors : 0.411375E-01 0.158221E-02 + phase factors : 0.610352E-04 0.234751E-05 + masking and packing : 0.127046E+00 0.488639E-02 + queue fft : 0.123583E+01 0.475318E-01 + queue fft (serial) : 0.654583E+00 0.251763E-01 + queue fft (message passing): 0.474126E+00 0.182356E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:08 2011 <<< +warning: line search wanted E= -208.523328 found E= -208.521373 Giving up search, set alpha= 0.01 + + -------- + Step 127 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96655068 5.49059631 3.03284645 + 2 Si 14.0000 4.35208064 6.30699974 6.58456729 + 3 Si 14.0000 1.96221482 9.99708416 3.34142468 + 4 Si 14.0000 3.35641651 1.80051190 6.27598907 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22320308 9.14040602 8.74576403 + 7 Mg 12.0000 4.09542825 2.65719004 0.87164971 + 8 O 8.0000 0.09419259 8.30941242 1.64980338 + 9 O 8.0000 5.22443873 3.48818364 7.96761037 + 10 O 8.0000 3.44658591 7.26273809 3.48089653 + 11 O 8.0000 1.87204542 4.53485797 6.13651721 + 12 O 8.0000 0.55936900 5.82168846 9.54040691 + 13 O 8.0000 4.75926232 5.97590760 0.07700683 + 14 O 8.0000 1.26373811 2.11177782 2.34205042 + 15 O 8.0000 4.05489322 9.68581824 7.27536333 + 16 O 8.0000 4.59297693 11.30975256 3.58832378 + 17 O 8.0000 0.72565440 0.48784349 6.02908996 + 18 O 8.0000 0.11925543 7.69565717 5.63567780 + 19 O 8.0000 5.19937590 4.10193888 3.98173594 + 20 H 1.0000 5.59310231 9.23152693 4.86515030 + 21 H 1.0000 -0.27447098 2.56606913 4.75226344 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.880 beta= 98.206 gamma= 88.839 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.405 0.700 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.880 beta= 98.206 gamma= 88.839 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244566 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212163E+03 -0.35674E-08 0.88723E-06 + 20 -0.2085212163E+03 -0.96779E-09 0.96641E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212163E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416228497E+02 ( 0.50338E+00/electron) + hartree energy : 0.4602497584E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5250500429E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020405671E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474665217E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441909139E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276228427E+01 ( -0.68255E-01/electron) + V_Coul (planewave) : 0.9204995167E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788704600E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361507093E+00 + + orbital energies: + 0.7054528E+00 ( 19.197eV) + 0.6102494E+00 ( 16.606eV) + 0.5774290E+00 ( 15.713eV) + 0.5629227E+00 ( 15.318eV) + 0.5574982E+00 ( 15.170eV) + 0.5465830E+00 ( 14.873eV) + 0.5421472E+00 ( 14.753eV) + 0.5419075E+00 ( 14.746eV) + 0.5298001E+00 ( 14.417eV) + 0.5144623E+00 ( 13.999eV) + 0.5058284E+00 ( 13.764eV) + 0.4963085E+00 ( 13.505eV) + 0.4704666E+00 ( 12.802eV) + 0.4644094E+00 ( 12.637eV) + 0.4643816E+00 ( 12.637eV) + 0.4307153E+00 ( 11.720eV) + 0.4243297E+00 ( 11.547eV) + 0.4200333E+00 ( 11.430eV) + 0.4029528E+00 ( 10.965eV) + 0.3884517E+00 ( 10.570eV) + 0.3616959E+00 ( 9.842eV) + 0.3537106E+00 ( 9.625eV) + 0.3413547E+00 ( 9.289eV) + 0.3269217E+00 ( 8.896eV) + 0.3206418E+00 ( 8.725eV) + 0.3201950E+00 ( 8.713eV) + 0.3160687E+00 ( 8.601eV) + 0.2997667E+00 ( 8.157eV) + 0.2736399E+00 ( 7.446eV) + 0.2340026E+00 ( 6.368eV) + 0.2105585E+00 ( 5.730eV) + 0.2032742E+00 ( 5.531eV) + 0.1843109E+00 ( 5.015eV) + 0.1818633E+00 ( 4.949eV) + 0.1657439E+00 ( 4.510eV) + 0.1532779E+00 ( 4.171eV) + -0.5789697E-01 ( -1.575eV) + -0.9311232E-01 ( -2.534eV) + -0.1151127E+00 ( -3.132eV) + -0.1276651E+00 ( -3.474eV) + -0.1369967E+00 ( -3.728eV) + -0.1420327E+00 ( -3.865eV) + -0.1746195E+00 ( -4.752eV) + -0.2271518E+00 ( -6.181eV) + -0.2522434E+00 ( -6.864eV) + -0.2842291E+00 ( -7.734eV) + -0.3120333E+00 ( -8.491eV) + -0.3991199E+00 ( -10.861eV) + + Total PSPW energy : -0.2085212163E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00446 0.00119 0.00134 ) + 2 Si ( 0.00446 -0.00119 -0.00134 ) + 3 Si ( 0.00172 -0.00070 0.00173 ) + 4 Si ( -0.00172 0.00070 -0.00173 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00191 -0.00064 -0.00303 ) + 7 Mg ( 0.00191 0.00064 0.00303 ) + 8 O ( 0.00268 -0.00983 0.00027 ) + 9 O ( -0.00268 0.00983 -0.00027 ) + 10 O ( 0.00220 0.00436 -0.01163 ) + 11 O ( -0.00220 -0.00436 0.01163 ) + 12 O ( -0.00399 -0.00760 0.00889 ) + 13 O ( 0.00399 0.00760 -0.00889 ) + 14 O ( -0.00318 0.00550 0.00090 ) + 15 O ( 0.00318 -0.00550 -0.00090 ) + 16 O ( 0.00133 0.00863 -0.01141 ) + 17 O ( -0.00133 -0.00863 0.01141 ) + 18 O ( -0.00864 -0.00637 0.00491 ) + 19 O ( 0.00864 0.00637 -0.00491 ) + 20 H ( -0.00140 0.00197 0.00028 ) + 21 H ( 0.00140 -0.00197 -0.00028 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.412591E-01 + |F|/nion = 0.196472E-02 + max|Fatom|= 0.143677E-01 ( 0.739eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00038 -0.00515 0.00497 ) + ( -0.01122 0.00507 -0.01600 ) + ( 0.00652 -0.01394 -0.00278 ) + =================================================== + |S| = 0.26524E-01 + pressure = 0.891E-03 au + = 0.262E+00 Mbar + = 0.262E+02 GPa + = 0.259E+06 atm + + + dE/da = 0.00015 + dE/db = 0.00507 + dE/dc = -0.00461 + dE/dalpha = 0.15444 + dE/dbeta = -0.04400 + dE/dgamma = 0.07879 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304932E+01 + main loop : 0.932634E+01 + epilogue : 0.374072E-01 + total : 0.124131E+02 + cputime/step: 0.310878E+00 ( 30 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.654702E-01 0.218234E-02 + dot products : 0.105412E+01 0.351375E-01 + geodesic : 0.758522E+00 0.252841E-01 + ffm_dgemm : 0.153160E+00 0.510534E-02 + fmf_dgemm : 0.631592E+00 0.210531E-01 + m_diagonalize : 0.161936E-01 0.539788E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.105901E+00 0.353002E-02 + local pseudopotentials : 0.434995E-02 0.144998E-03 + non-local pseudopotentials : 0.147106E+01 0.490353E-01 + hartree potentials : 0.455308E-02 0.151769E-03 + ion-ion interaction : 0.154047E+01 0.513491E-01 + structure factors : 0.573540E-01 0.191180E-02 + phase factors : 0.648499E-04 0.216166E-05 + masking and packing : 0.153249E+00 0.510831E-02 + queue fft : 0.136341E+01 0.454469E-01 + queue fft (serial) : 0.759185E+00 0.253062E-01 + queue fft (message passing): 0.492914E+00 0.164305E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 127 -208.52121626 2.0D-03 0.15444 0.05312 0.00001 0.00006 9485.1 + ok ok + + Forcing step in negative mode 1 eval=-1.6D+03 grad= 2.3D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-6.2D+01 grad= 1.5D-01 step=-9.0D-03 + Forcing step in negative mode 3 eval=-4.0D+00 grad=-1.0D-03 step= 9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981540509560 47.99999999999999 1.8459490439681758E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.141 0.000 > + a2=< 0.000 10.966 0.000 > + a3=< -1.419 0.745 9.612 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.046 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.724 b= 10.966 c= 9.745 + alpha= 85.613 beta= 98.277 gamma= 88.794 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243697 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084989782E+03 -0.95756E-04 0.21852E-01 + 20 -0.2084991564E+03 -0.15529E-05 0.60774E-05 + 30 -0.2084991597E+03 -0.47439E-07 0.69901E-07 + 40 -0.2084991598E+03 -0.14790E-08 0.26932E-08 + 50 -0.2084991598E+03 -0.89769E-09 0.48525E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084991598E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2423196890E+02 ( 0.50483E+00/electron) + hartree energy : 0.4605340576E+02 ( 0.95945E+00/electron) + exc-corr energy : -0.5249584909E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020571190E+03 ( -0.96218E+01/ion) + + kinetic (planewave) : 0.1473957355E+03 ( 0.30707E+01/electron) + V_local (planewave) : -0.1441513650E+03 ( -0.30032E+01/electron) + V_nl (planewave) : -0.3243968057E+01 ( -0.67583E-01/electron) + V_Coul (planewave) : 0.9210681153E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6787524513E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8355992539E+00 + + orbital energies: + 0.7023177E+00 ( 19.111eV) + 0.6101320E+00 ( 16.603eV) + 0.5806314E+00 ( 15.800eV) + 0.5642222E+00 ( 15.353eV) + 0.5587674E+00 ( 15.205eV) + 0.5457876E+00 ( 14.852eV) + 0.5448791E+00 ( 14.827eV) + 0.5446433E+00 ( 14.821eV) + 0.5310415E+00 ( 14.450eV) + 0.5169304E+00 ( 14.067eV) + 0.5062410E+00 ( 13.776eV) + 0.4943606E+00 ( 13.452eV) + 0.4712988E+00 ( 12.825eV) + 0.4664205E+00 ( 12.692eV) + 0.4645531E+00 ( 12.641eV) + 0.4339470E+00 ( 11.808eV) + 0.4251922E+00 ( 11.570eV) + 0.4195576E+00 ( 11.417eV) + 0.4037310E+00 ( 10.986eV) + 0.3904564E+00 ( 10.625eV) + 0.3614139E+00 ( 9.835eV) + 0.3545541E+00 ( 9.648eV) + 0.3391871E+00 ( 9.230eV) + 0.3281503E+00 ( 8.929eV) + 0.3205404E+00 ( 8.722eV) + 0.3193046E+00 ( 8.689eV) + 0.3177272E+00 ( 8.646eV) + 0.2995564E+00 ( 8.151eV) + 0.2733990E+00 ( 7.440eV) + 0.2351381E+00 ( 6.398eV) + 0.2100188E+00 ( 5.715eV) + 0.2042811E+00 ( 5.559eV) + 0.1838224E+00 ( 5.002eV) + 0.1833124E+00 ( 4.988eV) + 0.1680569E+00 ( 4.573eV) + 0.1558927E+00 ( 4.242eV) + -0.5554603E-01 ( -1.511eV) + -0.9265218E-01 ( -2.521eV) + -0.1144278E+00 ( -3.114eV) + -0.1285837E+00 ( -3.499eV) + -0.1351794E+00 ( -3.678eV) + -0.1431054E+00 ( -3.894eV) + -0.1737396E+00 ( -4.728eV) + -0.2282896E+00 ( -6.212eV) + -0.2513720E+00 ( -6.840eV) + -0.2840723E+00 ( -7.730eV) + -0.3084283E+00 ( -8.393eV) + -0.3980854E+00 ( -10.833eV) + + Total PSPW energy : -0.2084991598E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306074E+01 + main loop : 0.150920E+02 + epilogue : 0.368528E-01 + total : 0.181896E+02 + cputime/step: 0.162280E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116327E+00 0.125083E-02 + dot products : 0.297908E+01 0.320331E-01 + geodesic : 0.273335E+01 0.293908E-01 + ffm_dgemm : 0.486109E+00 0.522698E-02 + fmf_dgemm : 0.207458E+01 0.223073E-01 + m_diagonalize : 0.484722E-01 0.521206E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327922E+00 0.352604E-02 + local pseudopotentials : 0.562906E-03 0.605276E-05 + non-local pseudopotentials : 0.390115E+01 0.419479E-01 + hartree potentials : 0.152214E-01 0.163671E-03 + ion-ion interaction : 0.147918E+01 0.159052E-01 + structure factors : 0.117236E+00 0.126060E-02 + phase factors : 0.669956E-04 0.720383E-06 + masking and packing : 0.414486E+00 0.445684E-02 + queue fft : 0.438429E+01 0.471429E-01 + queue fft (serial) : 0.234934E+01 0.252617E-01 + queue fft (message passing): 0.165400E+01 0.177850E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:39 2011 <<< + Line search: + step= 0.50 grad=-7.4D-03 hess= 1.0D-01 energy= -208.499160 mode=bracket + new step= 0.04 predicted energy= -208.521349 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.861 beta= 98.211 gamma= 88.836 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244460 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085174725E+03 -0.89235E-04 0.18832E-01 + 20 -0.2085176390E+03 -0.14201E-05 0.55736E-05 + 30 -0.2085176420E+03 -0.43939E-07 0.62567E-07 + 40 -0.2085176421E+03 -0.13744E-08 0.25878E-08 + 50 -0.2085176421E+03 -0.96450E-09 0.45858E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176421E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416694262E+02 ( 0.50348E+00/electron) + hartree energy : 0.4602406961E+02 ( 0.95883E+00/electron) + exc-corr energy : -0.5250386697E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020422089E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474549954E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441808051E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3269826179E+01 ( -0.68121E-01/electron) + V_Coul (planewave) : 0.9204813923E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788556078E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361063147E+00 + + orbital energies: + 0.7052506E+00 ( 19.191eV) + 0.6102323E+00 ( 16.605eV) + 0.5775263E+00 ( 15.715eV) + 0.5629500E+00 ( 15.319eV) + 0.5574143E+00 ( 15.168eV) + 0.5464999E+00 ( 14.871eV) + 0.5423556E+00 ( 14.758eV) + 0.5422612E+00 ( 14.756eV) + 0.5300291E+00 ( 14.423eV) + 0.5145655E+00 ( 14.002eV) + 0.5058877E+00 ( 13.766eV) + 0.4961590E+00 ( 13.501eV) + 0.4704675E+00 ( 12.802eV) + 0.4646918E+00 ( 12.645eV) + 0.4644121E+00 ( 12.637eV) + 0.4309711E+00 ( 11.727eV) + 0.4244581E+00 ( 11.550eV) + 0.4199493E+00 ( 11.427eV) + 0.4029940E+00 ( 10.966eV) + 0.3888142E+00 ( 10.580eV) + 0.3617391E+00 ( 9.844eV) + 0.3537858E+00 ( 9.627eV) + 0.3411620E+00 ( 9.284eV) + 0.3268779E+00 ( 8.895eV) + 0.3206477E+00 ( 8.725eV) + 0.3200962E+00 ( 8.710eV) + 0.3162669E+00 ( 8.606eV) + 0.2997462E+00 ( 8.157eV) + 0.2736184E+00 ( 7.446eV) + 0.2340761E+00 ( 6.370eV) + 0.2105108E+00 ( 5.728eV) + 0.2033314E+00 ( 5.533eV) + 0.1842783E+00 ( 5.015eV) + 0.1819360E+00 ( 4.951eV) + 0.1659775E+00 ( 4.517eV) + 0.1533970E+00 ( 4.174eV) + -0.5779027E-01 ( -1.573eV) + -0.9302964E-01 ( -2.531eV) + -0.1151200E+00 ( -3.133eV) + -0.1277188E+00 ( -3.475eV) + -0.1369084E+00 ( -3.725eV) + -0.1421031E+00 ( -3.867eV) + -0.1746009E+00 ( -4.751eV) + -0.2272493E+00 ( -6.184eV) + -0.2521966E+00 ( -6.863eV) + -0.2842398E+00 ( -7.735eV) + -0.3118356E+00 ( -8.486eV) + -0.3990733E+00 ( -10.859eV) + + Total PSPW energy : -0.2085176421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304700E+01 + main loop : 0.145436E+02 + epilogue : 0.373158E-01 + total : 0.176279E+02 + cputime/step: 0.156383E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114803E+00 0.123444E-02 + dot products : 0.280245E+01 0.301338E-01 + geodesic : 0.260121E+01 0.279700E-01 + ffm_dgemm : 0.485025E+00 0.521532E-02 + fmf_dgemm : 0.199717E+01 0.214750E-01 + m_diagonalize : 0.485666E-01 0.522221E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328354E+00 0.353069E-02 + local pseudopotentials : 0.565052E-03 0.607583E-05 + non-local pseudopotentials : 0.362406E+01 0.389684E-01 + hartree potentials : 0.145116E-01 0.156039E-03 + ion-ion interaction : 0.147906E+01 0.159038E-01 + structure factors : 0.114947E+00 0.123599E-02 + phase factors : 0.627041E-04 0.674237E-06 + masking and packing : 0.404724E+00 0.435187E-02 + queue fft : 0.426802E+01 0.458927E-01 + queue fft (serial) : 0.232783E+01 0.250305E-01 + queue fft (message passing): 0.157120E+01 0.168947E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.875 beta= 98.207 gamma= 88.838 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244539 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212810E+03 -0.46616E-06 0.68303E-04 + 20 -0.2085212819E+03 -0.77732E-08 0.35993E-07 + 30 -0.2085212819E+03 -0.69159E-09 0.44545E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212819E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416342593E+02 ( 0.50340E+00/electron) + hartree energy : 0.4602574624E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250492237E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020409841E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474663080E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441911651E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276264661E+01 ( -0.68256E-01/electron) + V_Coul (planewave) : 0.9205149248E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788694481E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361427349E+00 + + orbital energies: + 0.7053957E+00 ( 19.195eV) + 0.6102537E+00 ( 16.606eV) + 0.5774918E+00 ( 15.714eV) + 0.5629364E+00 ( 15.318eV) + 0.5574898E+00 ( 15.170eV) + 0.5465630E+00 ( 14.873eV) + 0.5421861E+00 ( 14.754eV) + 0.5419493E+00 ( 14.747eV) + 0.5298231E+00 ( 14.417eV) + 0.5145111E+00 ( 14.001eV) + 0.5058357E+00 ( 13.765eV) + 0.4962749E+00 ( 13.504eV) + 0.4704807E+00 ( 12.803eV) + 0.4644343E+00 ( 12.638eV) + 0.4643912E+00 ( 12.637eV) + 0.4307688E+00 ( 11.722eV) + 0.4243333E+00 ( 11.547eV) + 0.4200121E+00 ( 11.429eV) + 0.4029655E+00 ( 10.965eV) + 0.3884871E+00 ( 10.571eV) + 0.3616879E+00 ( 9.842eV) + 0.3537192E+00 ( 9.625eV) + 0.3413176E+00 ( 9.288eV) + 0.3269393E+00 ( 8.897eV) + 0.3206342E+00 ( 8.725eV) + 0.3201829E+00 ( 8.713eV) + 0.3160991E+00 ( 8.602eV) + 0.2997649E+00 ( 8.157eV) + 0.2736298E+00 ( 7.446eV) + 0.2340232E+00 ( 6.368eV) + 0.2105507E+00 ( 5.729eV) + 0.2032914E+00 ( 5.532eV) + 0.1843047E+00 ( 5.015eV) + 0.1818935E+00 ( 4.950eV) + 0.1657839E+00 ( 4.511eV) + 0.1533263E+00 ( 4.172eV) + -0.5785365E-01 ( -1.574eV) + -0.9310204E-01 ( -2.533eV) + -0.1150989E+00 ( -3.132eV) + -0.1276764E+00 ( -3.474eV) + -0.1369601E+00 ( -3.727eV) + -0.1420476E+00 ( -3.865eV) + -0.1745994E+00 ( -4.751eV) + -0.2271683E+00 ( -6.182eV) + -0.2522259E+00 ( -6.863eV) + -0.2842232E+00 ( -7.734eV) + -0.3119657E+00 ( -8.489eV) + -0.3990983E+00 ( -10.860eV) + + Total PSPW energy : -0.2085212819E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304947E+01 + main loop : 0.934152E+01 + epilogue : 0.373671E-01 + total : 0.124284E+02 + cputime/step: 0.155692E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.742958E-01 0.123826E-02 + dot products : 0.177512E+01 0.295853E-01 + geodesic : 0.178523E+01 0.297538E-01 + ffm_dgemm : 0.316174E+00 0.526956E-02 + fmf_dgemm : 0.134233E+01 0.223722E-01 + m_diagonalize : 0.320659E-01 0.534431E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211478E+00 0.352463E-02 + local pseudopotentials : 0.551939E-03 0.919898E-05 + non-local pseudopotentials : 0.227176E+01 0.378627E-01 + hartree potentials : 0.936675E-02 0.156113E-03 + ion-ion interaction : 0.888226E+00 0.148038E-01 + structure factors : 0.708492E-01 0.118082E-02 + phase factors : 0.672340E-04 0.112057E-05 + masking and packing : 0.263031E+00 0.438385E-02 + queue fft : 0.272680E+01 0.454467E-01 + queue fft (serial) : 0.150458E+01 0.250764E-01 + queue fft (message passing): 0.995154E+00 0.165859E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:09 2011 <<< +warning: line search wanted E= -208.521349 found E= -208.517642 Backtracked to alpha= 0.01 + + -------- + Step 128 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96634455 5.49096853 3.03305826 + 2 Si 14.0000 4.35202215 6.30761183 6.58426124 + 3 Si 14.0000 1.96220449 9.99741253 3.34130000 + 4 Si 14.0000 3.35616221 1.80116782 6.27601950 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22292590 9.14112833 8.74552694 + 7 Mg 12.0000 4.09544081 2.65745203 0.87179255 + 8 O 8.0000 0.09420649 8.30921467 1.64977929 + 9 O 8.0000 5.22416022 3.48936569 7.96754021 + 10 O 8.0000 3.44667649 7.26311925 3.48026012 + 11 O 8.0000 1.87169021 4.53546110 6.13705938 + 12 O 8.0000 0.55898366 5.82241272 9.54069848 + 13 O 8.0000 4.75938305 5.97616763 0.07662101 + 14 O 8.0000 1.26360489 2.11241673 2.34209461 + 15 O 8.0000 4.05476181 9.68616363 7.27522489 + 16 O 8.0000 4.59282844 11.31054763 3.58808875 + 17 O 8.0000 0.72553827 0.48803273 6.02923074 + 18 O 8.0000 0.11912073 7.69625257 5.63547708 + 19 O 8.0000 5.19924598 4.10232779 3.98184242 + 20 H 1.0000 5.59287921 9.23267804 4.86501098 + 21 H 1.0000 -0.27451250 2.56590231 4.75230852 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.701 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.875 beta= 98.207 gamma= 88.838 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:09 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.136 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.875 beta= 98.207 gamma= 88.838 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244539 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085212819E+03 -0.36134E-09 0.32572E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085212819E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416342632E+02 ( 0.50340E+00/electron) + hartree energy : 0.4602574666E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250492247E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020409841E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474663085E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441911656E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276265011E+01 ( -0.68256E-01/electron) + V_Coul (planewave) : 0.9205149332E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788694494E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361427328E+00 + + orbital energies: + 0.7053957E+00 ( 19.195eV) + 0.6102537E+00 ( 16.606eV) + 0.5774918E+00 ( 15.714eV) + 0.5629364E+00 ( 15.318eV) + 0.5574899E+00 ( 15.170eV) + 0.5465630E+00 ( 14.873eV) + 0.5421861E+00 ( 14.754eV) + 0.5419493E+00 ( 14.747eV) + 0.5298232E+00 ( 14.417eV) + 0.5145111E+00 ( 14.001eV) + 0.5058357E+00 ( 13.765eV) + 0.4962749E+00 ( 13.504eV) + 0.4704807E+00 ( 12.803eV) + 0.4644343E+00 ( 12.638eV) + 0.4643912E+00 ( 12.637eV) + 0.4307688E+00 ( 11.722eV) + 0.4243333E+00 ( 11.547eV) + 0.4200121E+00 ( 11.429eV) + 0.4029655E+00 ( 10.965eV) + 0.3884871E+00 ( 10.571eV) + 0.3616879E+00 ( 9.842eV) + 0.3537192E+00 ( 9.625eV) + 0.3413176E+00 ( 9.288eV) + 0.3269393E+00 ( 8.897eV) + 0.3206342E+00 ( 8.725eV) + 0.3201829E+00 ( 8.713eV) + 0.3160991E+00 ( 8.602eV) + 0.2997649E+00 ( 8.157eV) + 0.2736298E+00 ( 7.446eV) + 0.2340232E+00 ( 6.368eV) + 0.2105507E+00 ( 5.729eV) + 0.2032914E+00 ( 5.532eV) + 0.1843047E+00 ( 5.015eV) + 0.1818935E+00 ( 4.950eV) + 0.1657839E+00 ( 4.511eV) + 0.1533263E+00 ( 4.172eV) + -0.5785364E-01 ( -1.574eV) + -0.9310204E-01 ( -2.533eV) + -0.1150989E+00 ( -3.132eV) + -0.1276764E+00 ( -3.474eV) + -0.1369601E+00 ( -3.727eV) + -0.1420476E+00 ( -3.865eV) + -0.1745994E+00 ( -4.751eV) + -0.2271683E+00 ( -6.182eV) + -0.2522258E+00 ( -6.863eV) + -0.2842232E+00 ( -7.734eV) + -0.3119657E+00 ( -8.489eV) + -0.3990983E+00 ( -10.860eV) + + Total PSPW energy : -0.2085212819E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00441 0.00116 0.00133 ) + 2 Si ( 0.00441 -0.00116 -0.00133 ) + 3 Si ( 0.00171 -0.00074 0.00174 ) + 4 Si ( -0.00171 0.00074 -0.00174 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00193 -0.00068 -0.00297 ) + 7 Mg ( 0.00193 0.00068 0.00297 ) + 8 O ( 0.00266 -0.00936 0.00016 ) + 9 O ( -0.00266 0.00936 -0.00016 ) + 10 O ( 0.00227 0.00429 -0.01143 ) + 11 O ( -0.00227 -0.00429 0.01143 ) + 12 O ( -0.00395 -0.00746 0.00869 ) + 13 O ( 0.00395 0.00746 -0.00869 ) + 14 O ( -0.00316 0.00529 0.00095 ) + 15 O ( 0.00316 -0.00529 -0.00095 ) + 16 O ( 0.00133 0.00823 -0.01125 ) + 17 O ( -0.00133 -0.00823 0.01125 ) + 18 O ( -0.00861 -0.00638 0.00495 ) + 19 O ( 0.00861 0.00638 -0.00495 ) + 20 H ( -0.00140 0.00192 0.00028 ) + 21 H ( 0.00140 -0.00192 -0.00028 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.404423E-01 + |F|/nion = 0.192582E-02 + max|Fatom|= 0.140074E-01 ( 0.720eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00040 -0.00511 0.00493 ) + ( -0.01112 0.00508 -0.01588 ) + ( 0.00647 -0.01384 -0.00278 ) + =================================================== + |S| = 0.26335E-01 + pressure = 0.897E-03 au + = 0.264E+00 Mbar + = 0.264E+02 GPa + = 0.261E+06 atm + + + dE/da = 0.00017 + dE/db = 0.00508 + dE/dc = -0.00460 + dE/dalpha = 0.15331 + dE/dbeta = -0.04365 + dE/dgamma = 0.07815 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223769E+00 + main loop : 0.559184E+01 + epilogue : 0.371680E-01 + total : 0.585278E+01 + cputime/step: 0.139796E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.335662E-01 0.839156E-02 + dot products : 0.366916E+00 0.917291E-01 + geodesic : 0.463631E-01 0.115908E-01 + ffm_dgemm : 0.141680E-01 0.354201E-02 + fmf_dgemm : 0.421915E-01 0.105479E-01 + m_diagonalize : 0.251722E-02 0.629306E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141032E-01 0.352579E-02 + local pseudopotentials : 0.440192E-02 0.110048E-02 + non-local pseudopotentials : 0.586769E+00 0.146692E+00 + hartree potentials : 0.667810E-03 0.166953E-03 + ion-ion interaction : 0.124316E+01 0.310790E+00 + structure factors : 0.312755E-01 0.781888E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.454612E-01 0.113653E-01 + queue fft : 0.189950E+00 0.474876E-01 + queue fft (serial) : 0.100895E+00 0.252237E-01 + queue fft (message passing): 0.727291E-01 0.181823E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:15 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 128 -208.52128193 -6.6D-05 0.15331 0.05209 0.00003 0.00008 9539.2 + ok ok + + Forcing step in negative mode 1 eval=-5.6D+01 grad= 1.4D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.0D+00 grad= 6.9D-03 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99972349471623 48.00000000000001 2.7650528377165529E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.145 0.000 > + a2=< 0.000 10.953 0.000 > + a3=< -1.427 0.784 9.608 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.574 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.953 c= 9.745 + alpha= 85.388 beta= 98.318 gamma= 88.767 + omega= 707.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64313179 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084976033E+03 -0.10549E-03 0.19944E-01 + 20 -0.2084978000E+03 -0.17314E-05 0.64426E-05 + 30 -0.2084978037E+03 -0.54026E-07 0.69483E-07 + 40 -0.2084978038E+03 -0.27996E-08 0.34917E-08 + 50 -0.2084978039E+03 -0.83247E-09 0.11505E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084978039E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2430161853E+02 ( 0.50628E+00/electron) + hartree energy : 0.4602439613E+02 ( 0.95884E+00/electron) + exc-corr energy : -0.5251232822E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021590912E+03 ( -0.96266E+01/ion) + + kinetic (planewave) : 0.1474792701E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1440653689E+03 ( -0.30014E+01/electron) + V_nl (planewave) : -0.3264681653E+01 ( -0.68014E-01/electron) + V_Coul (planewave) : 0.9204879226E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6789639320E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8352201057E+00 + + orbital energies: + 0.7034014E+00 ( 19.141eV) + 0.6115393E+00 ( 16.641eV) + 0.5816635E+00 ( 15.828eV) + 0.5649713E+00 ( 15.374eV) + 0.5597197E+00 ( 15.231eV) + 0.5474236E+00 ( 14.896eV) + 0.5458036E+00 ( 14.852eV) + 0.5455112E+00 ( 14.844eV) + 0.5321706E+00 ( 14.481eV) + 0.5182653E+00 ( 14.103eV) + 0.5069758E+00 ( 13.796eV) + 0.4949513E+00 ( 13.468eV) + 0.4720713E+00 ( 12.846eV) + 0.4665718E+00 ( 12.696eV) + 0.4656997E+00 ( 12.672eV) + 0.4345733E+00 ( 11.825eV) + 0.4266188E+00 ( 11.609eV) + 0.4205857E+00 ( 11.445eV) + 0.4044707E+00 ( 11.006eV) + 0.3907862E+00 ( 10.634eV) + 0.3620471E+00 ( 9.852eV) + 0.3545402E+00 ( 9.648eV) + 0.3401275E+00 ( 9.255eV) + 0.3291115E+00 ( 8.956eV) + 0.3208675E+00 ( 8.731eV) + 0.3196048E+00 ( 8.697eV) + 0.3183473E+00 ( 8.663eV) + 0.3001080E+00 ( 8.166eV) + 0.2744391E+00 ( 7.468eV) + 0.2358555E+00 ( 6.418eV) + 0.2105357E+00 ( 5.729eV) + 0.2048136E+00 ( 5.573eV) + 0.1847019E+00 ( 5.026eV) + 0.1842632E+00 ( 5.014eV) + 0.1680542E+00 ( 4.573eV) + 0.1558957E+00 ( 4.242eV) + -0.5518021E-01 ( -1.502eV) + -0.9176163E-01 ( -2.497eV) + -0.1134070E+00 ( -3.086eV) + -0.1275403E+00 ( -3.471eV) + -0.1345234E+00 ( -3.661eV) + -0.1426388E+00 ( -3.881eV) + -0.1732753E+00 ( -4.715eV) + -0.2277684E+00 ( -6.198eV) + -0.2505282E+00 ( -6.817eV) + -0.2837553E+00 ( -7.721eV) + -0.3080374E+00 ( -8.382eV) + -0.3978617E+00 ( -10.826eV) + + Total PSPW energy : -0.2084978039E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306001E+01 + main loop : 0.159871E+02 + epilogue : 0.369921E-01 + total : 0.190841E+02 + cputime/step: 0.159871E+00 ( 100 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.123418E+00 0.123418E-02 + dot products : 0.317092E+01 0.317092E-01 + geodesic : 0.298549E+01 0.298549E-01 + ffm_dgemm : 0.529944E+00 0.529944E-02 + fmf_dgemm : 0.226402E+01 0.226402E-01 + m_diagonalize : 0.533752E-01 0.533752E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352537E+00 0.352537E-02 + local pseudopotentials : 0.564814E-03 0.564814E-05 + non-local pseudopotentials : 0.408783E+01 0.408783E-01 + hartree potentials : 0.162377E-01 0.162377E-03 + ion-ion interaction : 0.147903E+01 0.147903E-01 + structure factors : 0.119927E+00 0.119927E-02 + phase factors : 0.648499E-04 0.648499E-06 + masking and packing : 0.440875E+00 0.440875E-02 + queue fft : 0.467029E+01 0.467029E-01 + queue fft (serial) : 0.251414E+01 0.251414E-01 + queue fft (message passing): 0.175122E+01 0.175122E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:34 2011 <<< + Line search: + step= 0.90 grad=-4.6D-03 hess= 3.4D-02 energy= -208.497804 mode=bracket + new step= 0.07 predicted energy= -208.521437 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991428210683 48.00000000000001 8.5717893171022297E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.707 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.839 beta= 98.215 gamma= 88.833 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249539 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085175718E+03 -0.92157E-04 0.17083E-01 + 20 -0.2085177428E+03 -0.15058E-05 0.55140E-05 + 30 -0.2085177460E+03 -0.46197E-07 0.59547E-07 + 40 -0.2085177461E+03 -0.23117E-08 0.29900E-08 + 50 -0.2085177461E+03 -0.69070E-09 0.70602E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085177461E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2417324857E+02 ( 0.50361E+00/electron) + hartree energy : 0.4602289249E+02 ( 0.95881E+00/electron) + exc-corr energy : -0.5250501006E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020501265E+03 ( -0.96214E+01/ion) + + kinetic (planewave) : 0.1474612102E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441750828E+03 ( -0.30036E+01/electron) + V_nl (planewave) : -0.3271629555E+01 ( -0.68159E-01/electron) + V_Coul (planewave) : 0.9204578498E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788703429E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360704586E+00 + + orbital energies: + 0.7052718E+00 ( 19.192eV) + 0.6103454E+00 ( 16.608eV) + 0.5776559E+00 ( 15.719eV) + 0.5630230E+00 ( 15.321eV) + 0.5574651E+00 ( 15.170eV) + 0.5466292E+00 ( 14.875eV) + 0.5424406E+00 ( 14.761eV) + 0.5423719E+00 ( 14.759eV) + 0.5301300E+00 ( 14.426eV) + 0.5147093E+00 ( 14.006eV) + 0.5059536E+00 ( 13.768eV) + 0.4961869E+00 ( 13.502eV) + 0.4705496E+00 ( 12.804eV) + 0.4647445E+00 ( 12.646eV) + 0.4645043E+00 ( 12.640eV) + 0.4310712E+00 ( 11.730eV) + 0.4245606E+00 ( 11.553eV) + 0.4199994E+00 ( 11.429eV) + 0.4030547E+00 ( 10.968eV) + 0.3888735E+00 ( 10.582eV) + 0.3617635E+00 ( 9.844eV) + 0.3537842E+00 ( 9.627eV) + 0.3411859E+00 ( 9.284eV) + 0.3269776E+00 ( 8.898eV) + 0.3206651E+00 ( 8.726eV) + 0.3201030E+00 ( 8.711eV) + 0.3163452E+00 ( 8.608eV) + 0.2997822E+00 ( 8.158eV) + 0.2736709E+00 ( 7.447eV) + 0.2341535E+00 ( 6.372eV) + 0.2105419E+00 ( 5.729eV) + 0.2033934E+00 ( 5.535eV) + 0.1843439E+00 ( 5.016eV) + 0.1820323E+00 ( 4.953eV) + 0.1660158E+00 ( 4.518eV) + 0.1534483E+00 ( 4.176eV) + -0.5771470E-01 ( -1.571eV) + -0.9294719E-01 ( -2.529eV) + -0.1150221E+00 ( -3.130eV) + -0.1276505E+00 ( -3.474eV) + -0.1368211E+00 ( -3.723eV) + -0.1420907E+00 ( -3.867eV) + -0.1745482E+00 ( -4.750eV) + -0.2272302E+00 ( -6.183eV) + -0.2521117E+00 ( -6.860eV) + -0.2842141E+00 ( -7.734eV) + -0.3117362E+00 ( -8.483eV) + -0.3990361E+00 ( -10.858eV) + + Total PSPW energy : -0.2085177461E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306337E+01 + main loop : 0.159566E+02 + epilogue : 0.370018E-01 + total : 0.190570E+02 + cputime/step: 0.156438E+00 ( 102 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.125715E+00 0.123250E-02 + dot products : 0.319853E+01 0.313582E-01 + geodesic : 0.291357E+01 0.285644E-01 + ffm_dgemm : 0.522631E+00 0.512383E-02 + fmf_dgemm : 0.217632E+01 0.213365E-01 + m_diagonalize : 0.521638E-01 0.511410E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.359653E+00 0.352601E-02 + local pseudopotentials : 0.573158E-03 0.561920E-05 + non-local pseudopotentials : 0.405117E+01 0.397174E-01 + hartree potentials : 0.157239E-01 0.154156E-03 + ion-ion interaction : 0.148024E+01 0.145121E-01 + structure factors : 0.121502E+00 0.119120E-02 + phase factors : 0.672340E-04 0.659157E-06 + masking and packing : 0.445086E+00 0.436359E-02 + queue fft : 0.469063E+01 0.459866E-01 + queue fft (serial) : 0.254474E+01 0.249484E-01 + queue fft (message passing): 0.173674E+01 0.170269E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.702 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.866 beta= 98.209 gamma= 88.837 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245787 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213576E+03 -0.50298E-06 0.68067E-04 + 20 -0.2085213586E+03 -0.89142E-08 0.38327E-07 + 30 -0.2085213586E+03 -0.93499E-09 0.54888E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213586E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416585757E+02 ( 0.50346E+00/electron) + hartree energy : 0.4602603339E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250514856E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020432740E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474677219E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441899234E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276767982E+01 ( -0.68266E-01/electron) + V_Coul (planewave) : 0.9205206678E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788723976E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361278166E+00 + + orbital energies: + 0.7053586E+00 ( 19.194eV) + 0.6102853E+00 ( 16.607eV) + 0.5775714E+00 ( 15.717eV) + 0.5629652E+00 ( 15.319eV) + 0.5574961E+00 ( 15.170eV) + 0.5465804E+00 ( 14.873eV) + 0.5422432E+00 ( 14.755eV) + 0.5420023E+00 ( 14.749eV) + 0.5298656E+00 ( 14.418eV) + 0.5145834E+00 ( 14.003eV) + 0.5058578E+00 ( 13.765eV) + 0.4962566E+00 ( 13.504eV) + 0.4705119E+00 ( 12.803eV) + 0.4644662E+00 ( 12.639eV) + 0.4644212E+00 ( 12.638eV) + 0.4308337E+00 ( 11.724eV) + 0.4243612E+00 ( 11.548eV) + 0.4200088E+00 ( 11.429eV) + 0.4029903E+00 ( 10.966eV) + 0.3885286E+00 ( 10.572eV) + 0.3616880E+00 ( 9.842eV) + 0.3537250E+00 ( 9.625eV) + 0.3412958E+00 ( 9.287eV) + 0.3269775E+00 ( 8.898eV) + 0.3206330E+00 ( 8.725eV) + 0.3201754E+00 ( 8.712eV) + 0.3161414E+00 ( 8.603eV) + 0.2997725E+00 ( 8.157eV) + 0.2736352E+00 ( 7.446eV) + 0.2340578E+00 ( 6.369eV) + 0.2105525E+00 ( 5.729eV) + 0.2033196E+00 ( 5.533eV) + 0.1843163E+00 ( 5.016eV) + 0.1819398E+00 ( 4.951eV) + 0.1658235E+00 ( 4.512eV) + 0.1533758E+00 ( 4.174eV) + -0.5780181E-01 ( -1.573eV) + -0.9307362E-01 ( -2.533eV) + -0.1150643E+00 ( -3.131eV) + -0.1276677E+00 ( -3.474eV) + -0.1369111E+00 ( -3.726eV) + -0.1420557E+00 ( -3.866eV) + -0.1745715E+00 ( -4.750eV) + -0.2271761E+00 ( -6.182eV) + -0.2521915E+00 ( -6.863eV) + -0.2842126E+00 ( -7.734eV) + -0.3118896E+00 ( -8.487eV) + -0.3990728E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213586E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304604E+01 + main loop : 0.103840E+02 + epilogue : 0.395248E-01 + total : 0.134696E+02 + cputime/step: 0.164826E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.790157E-01 0.125422E-02 + dot products : 0.217768E+01 0.345663E-01 + geodesic : 0.175288E+01 0.278234E-01 + ffm_dgemm : 0.329297E+00 0.522693E-02 + fmf_dgemm : 0.141497E+01 0.224598E-01 + m_diagonalize : 0.328794E-01 0.521894E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221586E+00 0.351724E-02 + local pseudopotentials : 0.561953E-03 0.891988E-05 + non-local pseudopotentials : 0.286033E+01 0.454021E-01 + hartree potentials : 0.102279E-01 0.162348E-03 + ion-ion interaction : 0.887160E+00 0.140819E-01 + structure factors : 0.774155E-01 0.122882E-02 + phase factors : 0.638962E-04 0.101423E-05 + masking and packing : 0.293706E+00 0.466200E-02 + queue fft : 0.302164E+01 0.479626E-01 + queue fft (serial) : 0.158803E+01 0.252068E-01 + queue fft (message passing): 0.117389E+01 0.186332E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:06 2011 <<< +warning: line search wanted E= -208.521437 found E= -208.517746 Backtracked to alpha= 0.02 + + -------- + Step 129 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96609851 5.49151203 3.03319016 + 2 Si 14.0000 4.35185449 6.30862142 6.58395916 + 3 Si 14.0000 1.96213912 9.99786178 3.34116890 + 4 Si 14.0000 3.35581388 1.80227167 6.27598042 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22248786 9.14236203 8.74522569 + 7 Mg 12.0000 4.09546514 2.65777142 0.87192362 + 8 O 8.0000 0.09418255 8.30896751 1.64977918 + 9 O 8.0000 5.22377045 3.49116594 7.96737013 + 10 O 8.0000 3.44670491 7.26365064 3.47965204 + 11 O 8.0000 1.87124808 4.53648282 6.13749727 + 12 O 8.0000 0.55844013 5.82381726 9.54087319 + 13 O 8.0000 4.75951287 5.97631620 0.07627613 + 14 O 8.0000 1.26344196 2.11320962 2.34211072 + 15 O 8.0000 4.05451104 9.68692383 7.27503859 + 16 O 8.0000 4.59265415 11.31148627 3.58776855 + 17 O 8.0000 0.72529885 0.48864719 6.02938076 + 18 O 8.0000 0.11889165 7.69717318 5.63522809 + 19 O 8.0000 5.19906135 4.10296027 3.98192122 + 20 H 1.0000 5.59256167 9.23394201 4.86486037 + 21 H 1.0000 -0.27460867 2.56619144 4.75228895 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.702 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.866 beta= 98.209 gamma= 88.837 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.702 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.866 beta= 98.209 gamma= 88.837 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245787 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213586E+03 -0.39667E-09 0.38697E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213586E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416585802E+02 ( 0.50346E+00/electron) + hartree energy : 0.4602603388E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250514866E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020432740E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474677224E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441899239E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276768361E+01 ( -0.68266E-01/electron) + V_Coul (planewave) : 0.9205206775E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788723989E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361278141E+00 + + orbital energies: + 0.7053586E+00 ( 19.194eV) + 0.6102852E+00 ( 16.607eV) + 0.5775714E+00 ( 15.717eV) + 0.5629652E+00 ( 15.319eV) + 0.5574961E+00 ( 15.170eV) + 0.5465804E+00 ( 14.873eV) + 0.5422432E+00 ( 14.755eV) + 0.5420023E+00 ( 14.749eV) + 0.5298656E+00 ( 14.418eV) + 0.5145834E+00 ( 14.003eV) + 0.5058578E+00 ( 13.765eV) + 0.4962566E+00 ( 13.504eV) + 0.4705119E+00 ( 12.803eV) + 0.4644662E+00 ( 12.639eV) + 0.4644212E+00 ( 12.638eV) + 0.4308337E+00 ( 11.724eV) + 0.4243612E+00 ( 11.548eV) + 0.4200089E+00 ( 11.429eV) + 0.4029904E+00 ( 10.966eV) + 0.3885286E+00 ( 10.572eV) + 0.3616880E+00 ( 9.842eV) + 0.3537250E+00 ( 9.625eV) + 0.3412958E+00 ( 9.287eV) + 0.3269775E+00 ( 8.898eV) + 0.3206330E+00 ( 8.725eV) + 0.3201754E+00 ( 8.712eV) + 0.3161414E+00 ( 8.603eV) + 0.2997725E+00 ( 8.157eV) + 0.2736352E+00 ( 7.446eV) + 0.2340578E+00 ( 6.369eV) + 0.2105525E+00 ( 5.729eV) + 0.2033196E+00 ( 5.533eV) + 0.1843163E+00 ( 5.016eV) + 0.1819398E+00 ( 4.951eV) + 0.1658235E+00 ( 4.512eV) + 0.1533758E+00 ( 4.174eV) + -0.5780178E-01 ( -1.573eV) + -0.9307361E-01 ( -2.533eV) + -0.1150643E+00 ( -3.131eV) + -0.1276677E+00 ( -3.474eV) + -0.1369111E+00 ( -3.726eV) + -0.1420557E+00 ( -3.866eV) + -0.1745715E+00 ( -4.750eV) + -0.2271761E+00 ( -6.182eV) + -0.2521915E+00 ( -6.863eV) + -0.2842126E+00 ( -7.734eV) + -0.3118896E+00 ( -8.487eV) + -0.3990728E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213586E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00436 0.00111 0.00133 ) + 2 Si ( 0.00436 -0.00111 -0.00133 ) + 3 Si ( 0.00171 -0.00078 0.00178 ) + 4 Si ( -0.00171 0.00078 -0.00178 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00196 -0.00070 -0.00290 ) + 7 Mg ( 0.00196 0.00070 0.00290 ) + 8 O ( 0.00263 -0.00889 0.00003 ) + 9 O ( -0.00263 0.00889 -0.00003 ) + 10 O ( 0.00233 0.00422 -0.01127 ) + 11 O ( -0.00233 -0.00422 0.01127 ) + 12 O ( -0.00390 -0.00734 0.00850 ) + 13 O ( 0.00390 0.00734 -0.00850 ) + 14 O ( -0.00315 0.00509 0.00098 ) + 15 O ( 0.00315 -0.00509 -0.00098 ) + 16 O ( 0.00131 0.00777 -0.01106 ) + 17 O ( -0.00131 -0.00777 0.01106 ) + 18 O ( -0.00860 -0.00642 0.00499 ) + 19 O ( 0.00860 0.00642 -0.00499 ) + 20 H ( -0.00140 0.00190 0.00027 ) + 21 H ( 0.00140 -0.00190 -0.00027 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.396459E-01 + |F|/nion = 0.188790E-02 + max|Fatom|= 0.135800E-01 ( 0.698eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00043 -0.00503 0.00486 ) + ( -0.01095 0.00495 -0.01563 ) + ( 0.00636 -0.01361 -0.00285 ) + =================================================== + |S| = 0.25910E-01 + pressure = 0.841E-03 au + = 0.247E+00 Mbar + = 0.247E+02 GPa + = 0.244E+06 atm + + + dE/da = 0.00020 + dE/db = 0.00495 + dE/dc = -0.00464 + dE/dalpha = 0.15073 + dE/dbeta = -0.04287 + dE/dgamma = 0.07693 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224461E+00 + main loop : 0.565226E+01 + epilogue : 0.388649E-01 + total : 0.591558E+01 + cputime/step: 0.141306E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342779E-01 0.856948E-02 + dot products : 0.425357E+00 0.106339E+00 + geodesic : 0.459080E-01 0.114770E-01 + ffm_dgemm : 0.138910E-01 0.347275E-02 + fmf_dgemm : 0.418074E-01 0.104519E-01 + m_diagonalize : 0.251603E-02 0.629008E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140986E-01 0.352466E-02 + local pseudopotentials : 0.454807E-02 0.113702E-02 + non-local pseudopotentials : 0.654893E+00 0.163723E+00 + hartree potentials : 0.679970E-03 0.169992E-03 + ion-ion interaction : 0.124308E+01 0.310770E+00 + structure factors : 0.312886E-01 0.782216E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.455198E-01 0.113800E-01 + queue fft : 0.189007E+00 0.472517E-01 + queue fft (serial) : 0.101044E+00 0.252609E-01 + queue fft (message passing): 0.718203E-01 0.179551E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 129 -208.52135859 -7.7D-05 0.15073 0.05101 0.00003 0.00016 9596.7 + ok ok + + Forcing step in negative mode 1 eval=-3.1D+00 grad= 5.6D-03 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990746442460 48.00000000000000 9.2535575397789671E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.144 0.000 > + a2=< 0.000 10.953 0.000 > + a3=< -1.423 0.717 9.614 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.953 c= 9.745 + alpha= 85.778 beta= 98.305 gamma= 88.775 + omega= 708.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64285595 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085081765E+03 -0.99192E-05 0.19334E-02 + 20 -0.2085081955E+03 -0.15956E-06 0.67209E-06 + 30 -0.2085081959E+03 -0.61166E-08 0.95031E-08 + 40 -0.2085081959E+03 -0.75991E-09 0.26436E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085081959E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423404558E+02 ( 0.50488E+00/electron) + hartree energy : 0.4600458784E+02 ( 0.95843E+00/electron) + exc-corr energy : -0.5251282805E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021219144E+03 ( -0.96249E+01/ion) + + kinetic (planewave) : 0.1474894254E+03 ( 0.30727E+01/electron) + V_local (planewave) : -0.1440978680E+03 ( -0.30020E+01/electron) + V_nl (planewave) : -0.3269598634E+01 ( -0.68117E-01/electron) + V_Coul (planewave) : 0.9200917567E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6789708882E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8356896061E+00 + + orbital energies: + 0.7056623E+00 ( 19.202eV) + 0.6106251E+00 ( 16.616eV) + 0.5784683E+00 ( 15.741eV) + 0.5639598E+00 ( 15.346eV) + 0.5589382E+00 ( 15.210eV) + 0.5466242E+00 ( 14.875eV) + 0.5437393E+00 ( 14.796eV) + 0.5436876E+00 ( 14.795eV) + 0.5310471E+00 ( 14.451eV) + 0.5155703E+00 ( 14.029eV) + 0.5060927E+00 ( 13.772eV) + 0.4961784E+00 ( 13.502eV) + 0.4710253E+00 ( 12.817eV) + 0.4658165E+00 ( 12.676eV) + 0.4649500E+00 ( 12.652eV) + 0.4323467E+00 ( 11.765eV) + 0.4252899E+00 ( 11.573eV) + 0.4208557E+00 ( 11.452eV) + 0.4036345E+00 ( 10.984eV) + 0.3898493E+00 ( 10.608eV) + 0.3624516E+00 ( 9.863eV) + 0.3545425E+00 ( 9.648eV) + 0.3413991E+00 ( 9.290eV) + 0.3278020E+00 ( 8.920eV) + 0.3208964E+00 ( 8.732eV) + 0.3205011E+00 ( 8.721eV) + 0.3171639E+00 ( 8.631eV) + 0.3004862E+00 ( 8.177eV) + 0.2742332E+00 ( 7.462eV) + 0.2347387E+00 ( 6.388eV) + 0.2105653E+00 ( 5.730eV) + 0.2039647E+00 ( 5.550eV) + 0.1842733E+00 ( 5.014eV) + 0.1826982E+00 ( 4.972eV) + 0.1669528E+00 ( 4.543eV) + 0.1546542E+00 ( 4.208eV) + -0.5666563E-01 ( -1.542eV) + -0.9242651E-01 ( -2.515eV) + -0.1146890E+00 ( -3.121eV) + -0.1277428E+00 ( -3.476eV) + -0.1360012E+00 ( -3.701eV) + -0.1419346E+00 ( -3.862eV) + -0.1739944E+00 ( -4.735eV) + -0.2270439E+00 ( -6.178eV) + -0.2517682E+00 ( -6.851eV) + -0.2836255E+00 ( -7.718eV) + -0.3102127E+00 ( -8.441eV) + -0.3985571E+00 ( -10.845eV) + + Total PSPW energy : -0.2085081959E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305560E+01 + main loop : 0.134870E+02 + epilogue : 0.389700E-01 + total : 0.165815E+02 + cputime/step: 0.158670E+00 ( 85 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.105322E+00 0.123908E-02 + dot products : 0.270819E+01 0.318610E-01 + geodesic : 0.233760E+01 0.275011E-01 + ffm_dgemm : 0.430381E+00 0.506330E-02 + fmf_dgemm : 0.187116E+01 0.220136E-01 + m_diagonalize : 0.425851E-01 0.501002E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299630E+00 0.352506E-02 + local pseudopotentials : 0.562906E-03 0.662243E-05 + non-local pseudopotentials : 0.360391E+01 0.423990E-01 + hartree potentials : 0.136058E-01 0.160069E-03 + ion-ion interaction : 0.118297E+01 0.139173E-01 + structure factors : 0.101787E+00 0.119749E-02 + phase factors : 0.600815E-04 0.706841E-06 + masking and packing : 0.378411E+00 0.445189E-02 + queue fft : 0.398576E+01 0.468912E-01 + queue fft (serial) : 0.212732E+01 0.250273E-01 + queue fft (message passing): 0.151322E+01 0.178026E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:29 2011 <<< + Line search: + step= 0.90 grad=-1.2D-03 hess= 1.8D-02 energy= -208.508196 mode=bracket + new step= 0.04 predicted energy= -208.521380 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.213 gamma= 88.834 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247342 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085175615E+03 -0.97436E-05 0.17724E-02 + 20 -0.2085175803E+03 -0.15892E-06 0.63127E-06 + 30 -0.2085175807E+03 -0.56946E-08 0.89264E-08 + 40 -0.2085175807E+03 -0.97536E-09 0.19031E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085175807E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416850846E+02 ( 0.50351E+00/electron) + hartree energy : 0.4602166941E+02 ( 0.95878E+00/electron) + exc-corr energy : -0.5250474209E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020463596E+03 ( -0.96213E+01/ion) + + kinetic (planewave) : 0.1474592085E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441767305E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270626346E+01 ( -0.68138E-01/electron) + V_Coul (planewave) : 0.9204333882E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788668199E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361003785E+00 + + orbital energies: + 0.7053937E+00 ( 19.195eV) + 0.6102700E+00 ( 16.606eV) + 0.5774637E+00 ( 15.714eV) + 0.5629676E+00 ( 15.319eV) + 0.5574659E+00 ( 15.170eV) + 0.5465834E+00 ( 14.873eV) + 0.5423309E+00 ( 14.758eV) + 0.5422486E+00 ( 14.755eV) + 0.5300446E+00 ( 14.423eV) + 0.5145368E+00 ( 14.001eV) + 0.5058984E+00 ( 13.766eV) + 0.4962443E+00 ( 13.504eV) + 0.4704800E+00 ( 12.803eV) + 0.4646942E+00 ( 12.645eV) + 0.4644393E+00 ( 12.638eV) + 0.4309291E+00 ( 11.726eV) + 0.4244937E+00 ( 11.551eV) + 0.4200278E+00 ( 11.430eV) + 0.4030027E+00 ( 10.966eV) + 0.3887917E+00 ( 10.580eV) + 0.3617862E+00 ( 9.845eV) + 0.3537899E+00 ( 9.627eV) + 0.3412591E+00 ( 9.286eV) + 0.3268943E+00 ( 8.895eV) + 0.3206707E+00 ( 8.726eV) + 0.3201438E+00 ( 8.712eV) + 0.3162549E+00 ( 8.606eV) + 0.2997890E+00 ( 8.158eV) + 0.2736701E+00 ( 7.447eV) + 0.2340765E+00 ( 6.370eV) + 0.2105401E+00 ( 5.729eV) + 0.2033359E+00 ( 5.533eV) + 0.1843096E+00 ( 5.015eV) + 0.1819265E+00 ( 4.951eV) + 0.1659362E+00 ( 4.515eV) + 0.1533580E+00 ( 4.173eV) + -0.5782005E-01 ( -1.573eV) + -0.9300737E-01 ( -2.531eV) + -0.1151057E+00 ( -3.132eV) + -0.1276752E+00 ( -3.474eV) + -0.1369275E+00 ( -3.726eV) + -0.1420587E+00 ( -3.866eV) + -0.1746044E+00 ( -4.751eV) + -0.2271983E+00 ( -6.182eV) + -0.2521950E+00 ( -6.863eV) + -0.2842206E+00 ( -7.734eV) + -0.3118916E+00 ( -8.487eV) + -0.3990885E+00 ( -10.860eV) + + Total PSPW energy : -0.2085175807E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304915E+01 + main loop : 0.127125E+02 + epilogue : 0.374739E-01 + total : 0.157992E+02 + cputime/step: 0.158907E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.992227E-01 0.124028E-02 + dot products : 0.255785E+01 0.319731E-01 + geodesic : 0.230573E+01 0.288216E-01 + ffm_dgemm : 0.413709E+00 0.517136E-02 + fmf_dgemm : 0.171791E+01 0.214738E-01 + m_diagonalize : 0.415456E-01 0.519320E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281841E+00 0.352301E-02 + local pseudopotentials : 0.566006E-03 0.707507E-05 + non-local pseudopotentials : 0.325846E+01 0.407307E-01 + hartree potentials : 0.124428E-01 0.155535E-03 + ion-ion interaction : 0.118384E+01 0.147979E-01 + structure factors : 0.972476E-01 0.121560E-02 + phase factors : 0.588894E-04 0.736117E-06 + masking and packing : 0.354560E+00 0.443200E-02 + queue fft : 0.370715E+01 0.463394E-01 + queue fft (serial) : 0.199501E+01 0.249376E-01 + queue fft (message passing): 0.138740E+01 0.173425E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.865 beta= 98.210 gamma= 88.836 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246175 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213693E+03 -0.11072E-06 0.73942E-05 + 20 -0.2085213695E+03 -0.22346E-08 0.90925E-08 + 30 -0.2085213695E+03 -0.99530E-09 0.85171E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213695E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416650084E+02 ( 0.50347E+00/electron) + hartree energy : 0.4602594694E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250525205E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020440454E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474682897E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441894036E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3276905086E+01 ( -0.68269E-01/electron) + V_Coul (planewave) : 0.9205189388E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788737405E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361240855E+00 + + orbital energies: + 0.7053618E+00 ( 19.194eV) + 0.6102900E+00 ( 16.607eV) + 0.5775829E+00 ( 15.717eV) + 0.5629729E+00 ( 15.319eV) + 0.5575023E+00 ( 15.171eV) + 0.5465821E+00 ( 14.873eV) + 0.5422555E+00 ( 14.756eV) + 0.5420142E+00 ( 14.749eV) + 0.5298761E+00 ( 14.419eV) + 0.5145945E+00 ( 14.003eV) + 0.5058607E+00 ( 13.765eV) + 0.4962574E+00 ( 13.504eV) + 0.4705179E+00 ( 12.804eV) + 0.4644774E+00 ( 12.639eV) + 0.4644274E+00 ( 12.638eV) + 0.4308472E+00 ( 11.724eV) + 0.4243655E+00 ( 11.548eV) + 0.4200137E+00 ( 11.429eV) + 0.4029964E+00 ( 10.966eV) + 0.3885392E+00 ( 10.573eV) + 0.3616937E+00 ( 9.842eV) + 0.3537310E+00 ( 9.626eV) + 0.3412978E+00 ( 9.287eV) + 0.3269857E+00 ( 8.898eV) + 0.3206333E+00 ( 8.725eV) + 0.3201799E+00 ( 8.713eV) + 0.3161507E+00 ( 8.603eV) + 0.2997801E+00 ( 8.157eV) + 0.2736390E+00 ( 7.446eV) + 0.2340647E+00 ( 6.369eV) + 0.2105531E+00 ( 5.729eV) + 0.2033262E+00 ( 5.533eV) + 0.1843165E+00 ( 5.016eV) + 0.1819480E+00 ( 4.951eV) + 0.1658330E+00 ( 4.513eV) + 0.1533902E+00 ( 4.174eV) + -0.5778926E-01 ( -1.573eV) + -0.9306695E-01 ( -2.533eV) + -0.1150592E+00 ( -3.131eV) + -0.1276670E+00 ( -3.474eV) + -0.1369011E+00 ( -3.725eV) + -0.1420536E+00 ( -3.866eV) + -0.1745646E+00 ( -4.750eV) + -0.2271741E+00 ( -6.182eV) + -0.2521866E+00 ( -6.862eV) + -0.2842066E+00 ( -7.734eV) + -0.3118714E+00 ( -8.487eV) + -0.3990670E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213695E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305075E+01 + main loop : 0.820763E+01 + epilogue : 0.386531E-01 + total : 0.112970E+02 + cputime/step: 0.154861E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.686347E-01 0.129500E-02 + dot products : 0.146236E+01 0.275917E-01 + geodesic : 0.155410E+01 0.293227E-01 + ffm_dgemm : 0.272519E+00 0.514187E-02 + fmf_dgemm : 0.115453E+01 0.217835E-01 + m_diagonalize : 0.267177E-01 0.504107E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186879E+00 0.352602E-02 + local pseudopotentials : 0.600100E-03 0.113226E-04 + non-local pseudopotentials : 0.185628E+01 0.350241E-01 + hartree potentials : 0.758076E-02 0.143033E-03 + ion-ion interaction : 0.887041E+00 0.167366E-01 + structure factors : 0.636005E-01 0.120001E-02 + phase factors : 0.600815E-04 0.113361E-05 + masking and packing : 0.254959E+00 0.481055E-02 + queue fft : 0.248208E+01 0.468318E-01 + queue fft (serial) : 0.137318E+01 0.259090E-01 + queue fft (message passing): 0.908807E+00 0.171473E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:56 2011 <<< +warning: line search wanted E= -208.521380 found E= -208.517581 Backtracked to alpha= 0.01 + + -------- + Step 130 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96601542 5.49153191 3.03323455 + 2 Si 14.0000 4.35176430 6.30873970 6.58387989 + 3 Si 14.0000 1.96209660 9.99783975 3.34114341 + 4 Si 14.0000 3.35568311 1.80243185 6.27597102 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22231807 9.14243604 8.74516324 + 7 Mg 12.0000 4.09546165 2.65783557 0.87195120 + 8 O 8.0000 0.09417445 8.30891136 1.64974780 + 9 O 8.0000 5.22360526 3.49136025 7.96736664 + 10 O 8.0000 3.44667600 7.26368334 3.47953075 + 11 O 8.0000 1.87110371 4.53658827 6.13758369 + 12 O 8.0000 0.55824174 5.82391386 9.54090969 + 13 O 8.0000 4.75953797 5.97635775 0.07620474 + 14 O 8.0000 1.26338496 2.11330505 2.34211908 + 15 O 8.0000 4.05439475 9.68696655 7.27499535 + 16 O 8.0000 4.59256552 11.31152097 3.58775424 + 17 O 8.0000 0.72521420 0.48875064 6.02936019 + 18 O 8.0000 0.11879351 7.69720693 5.63517628 + 19 O 8.0000 5.19898620 4.10306468 3.98193816 + 20 H 1.0000 5.59245342 9.23414306 4.86482302 + 21 H 1.0000 -0.27467371 2.56612854 4.75229142 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.865 beta= 98.210 gamma= 88.836 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:56 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.865 beta= 98.210 gamma= 88.836 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246175 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213695E+03 -0.36675E-09 0.36104E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213695E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416650154E+02 ( 0.50347E+00/electron) + hartree energy : 0.4602594770E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5250525222E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020440454E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474682917E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441894055E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3276905803E+01 ( -0.68269E-01/electron) + V_Coul (planewave) : 0.9205189540E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6788737428E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361240829E+00 + + orbital energies: + 0.7053618E+00 ( 19.194eV) + 0.6102900E+00 ( 16.607eV) + 0.5775830E+00 ( 15.717eV) + 0.5629729E+00 ( 15.319eV) + 0.5575023E+00 ( 15.171eV) + 0.5465821E+00 ( 14.873eV) + 0.5422555E+00 ( 14.756eV) + 0.5420142E+00 ( 14.749eV) + 0.5298761E+00 ( 14.419eV) + 0.5145945E+00 ( 14.003eV) + 0.5058608E+00 ( 13.765eV) + 0.4962574E+00 ( 13.504eV) + 0.4705179E+00 ( 12.804eV) + 0.4644774E+00 ( 12.639eV) + 0.4644274E+00 ( 12.638eV) + 0.4308472E+00 ( 11.724eV) + 0.4243655E+00 ( 11.548eV) + 0.4200137E+00 ( 11.429eV) + 0.4029964E+00 ( 10.966eV) + 0.3885392E+00 ( 10.573eV) + 0.3616937E+00 ( 9.842eV) + 0.3537310E+00 ( 9.626eV) + 0.3412978E+00 ( 9.287eV) + 0.3269857E+00 ( 8.898eV) + 0.3206333E+00 ( 8.725eV) + 0.3201799E+00 ( 8.713eV) + 0.3161507E+00 ( 8.603eV) + 0.2997801E+00 ( 8.157eV) + 0.2736390E+00 ( 7.446eV) + 0.2340647E+00 ( 6.369eV) + 0.2105531E+00 ( 5.729eV) + 0.2033262E+00 ( 5.533eV) + 0.1843165E+00 ( 5.016eV) + 0.1819480E+00 ( 4.951eV) + 0.1658330E+00 ( 4.513eV) + 0.1533902E+00 ( 4.174eV) + -0.5778924E-01 ( -1.573eV) + -0.9306694E-01 ( -2.533eV) + -0.1150592E+00 ( -3.131eV) + -0.1276670E+00 ( -3.474eV) + -0.1369011E+00 ( -3.725eV) + -0.1420536E+00 ( -3.866eV) + -0.1745646E+00 ( -4.750eV) + -0.2271741E+00 ( -6.182eV) + -0.2521866E+00 ( -6.862eV) + -0.2842065E+00 ( -7.734eV) + -0.3118714E+00 ( -8.487eV) + -0.3990670E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213695E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00435 0.00111 0.00132 ) + 2 Si ( 0.00435 -0.00111 -0.00132 ) + 3 Si ( 0.00171 -0.00078 0.00178 ) + 4 Si ( -0.00171 0.00078 -0.00178 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00196 -0.00070 -0.00289 ) + 7 Mg ( 0.00196 0.00070 0.00289 ) + 8 O ( 0.00261 -0.00886 0.00004 ) + 9 O ( -0.00261 0.00886 -0.00004 ) + 10 O ( 0.00234 0.00421 -0.01124 ) + 11 O ( -0.00234 -0.00421 0.01124 ) + 12 O ( -0.00389 -0.00731 0.00846 ) + 13 O ( 0.00389 0.00731 -0.00846 ) + 14 O ( -0.00314 0.00508 0.00099 ) + 15 O ( 0.00314 -0.00508 -0.00099 ) + 16 O ( 0.00132 0.00776 -0.01104 ) + 17 O ( -0.00132 -0.00776 0.01104 ) + 18 O ( -0.00859 -0.00639 0.00500 ) + 19 O ( 0.00859 0.00639 -0.00500 ) + 20 H ( -0.00140 0.00189 0.00026 ) + 21 H ( 0.00140 -0.00189 -0.00026 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.395524E-01 + |F|/nion = 0.188345E-02 + max|Fatom|= 0.135618E-01 ( 0.697eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00041 -0.00501 0.00483 ) + ( -0.01091 0.00491 -0.01560 ) + ( 0.00631 -0.01358 -0.00287 ) + =================================================== + |S| = 0.25836E-01 + pressure = 0.814E-03 au + = 0.239E+00 Mbar + = 0.239E+02 GPa + = 0.236E+06 atm + + + dE/da = 0.00019 + dE/db = 0.00491 + dE/dc = -0.00466 + dE/dalpha = 0.15042 + dE/dbeta = -0.04258 + dE/dgamma = 0.07665 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223493E+00 + main loop : 0.561759E+01 + epilogue : 0.375900E-01 + total : 0.587867E+01 + cputime/step: 0.140440E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.344021E-01 0.860053E-02 + dot products : 0.390914E+00 0.977285E-01 + geodesic : 0.464621E-01 0.116155E-01 + ffm_dgemm : 0.133972E-01 0.334930E-02 + fmf_dgemm : 0.421441E-01 0.105360E-01 + m_diagonalize : 0.240397E-02 0.600994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140982E-01 0.352454E-02 + local pseudopotentials : 0.444698E-02 0.111175E-02 + non-local pseudopotentials : 0.616906E+00 0.154226E+00 + hartree potentials : 0.689745E-03 0.172436E-03 + ion-ion interaction : 0.124286E+01 0.310714E+00 + structure factors : 0.313983E-01 0.784957E-02 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.454311E-01 0.113578E-01 + queue fft : 0.190994E+00 0.477485E-01 + queue fft (serial) : 0.100949E+00 0.252373E-01 + queue fft (message passing): 0.734274E-01 0.183569E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 130 -208.52136952 -1.1D-05 0.15042 0.05088 0.00001 0.00008 9646.3 + ok ok + + Forcing step in negative mode 1 eval=-3.9D+00 grad=-1.1D-03 step= 9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986256927706 47.99999999999999 1.3743072294403191E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.147 0.000 > + a2=< 0.000 10.970 0.000 > + a3=< -1.428 0.726 9.612 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.573 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.970 c= 9.745 + alpha= 85.729 beta= 98.329 gamma= 88.749 + omega= 709.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64231389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085029336E+03 -0.50780E-04 0.11464E-01 + 20 -0.2085030310E+03 -0.85188E-06 0.34078E-05 + 30 -0.2085030330E+03 -0.32795E-07 0.51049E-07 + 40 -0.2085030331E+03 -0.86222E-09 0.16285E-08 + 50 -0.2085030331E+03 -0.67895E-09 0.26317E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030331E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2417947453E+02 ( 0.50374E+00/electron) + hartree energy : 0.4603706952E+02 ( 0.95911E+00/electron) + exc-corr energy : -0.5249340095E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.2020241086E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1473838246E+03 ( 0.30705E+01/electron) + V_local (planewave) : -0.1441643897E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3242027978E+01 ( -0.67542E-01/electron) + V_Coul (planewave) : 0.9207413905E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6787207146E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8359421422E+00 + + orbital energies: + 0.7032952E+00 ( 19.138eV) + 0.6090763E+00 ( 16.574eV) + 0.5785636E+00 ( 15.744eV) + 0.5636470E+00 ( 15.338eV) + 0.5585964E+00 ( 15.200eV) + 0.5443660E+00 ( 14.813eV) + 0.5438368E+00 ( 14.799eV) + 0.5437252E+00 ( 14.796eV) + 0.5302568E+00 ( 14.429eV) + 0.5154262E+00 ( 14.026eV) + 0.5053332E+00 ( 13.751eV) + 0.4943878E+00 ( 13.453eV) + 0.4702669E+00 ( 12.797eV) + 0.4660174E+00 ( 12.681eV) + 0.4634218E+00 ( 12.610eV) + 0.4326241E+00 ( 11.772eV) + 0.4243259E+00 ( 11.547eV) + 0.4199518E+00 ( 11.428eV) + 0.4030270E+00 ( 10.967eV) + 0.3900854E+00 ( 10.615eV) + 0.3617917E+00 ( 9.845eV) + 0.3543348E+00 ( 9.642eV) + 0.3396705E+00 ( 9.243eV) + 0.3275061E+00 ( 8.912eV) + 0.3200679E+00 ( 8.710eV) + 0.3195530E+00 ( 8.696eV) + 0.3170126E+00 ( 8.626eV) + 0.2996931E+00 ( 8.155eV) + 0.2733476E+00 ( 7.438eV) + 0.2344258E+00 ( 6.379eV) + 0.2096874E+00 ( 5.706eV) + 0.2036494E+00 ( 5.542eV) + 0.1831128E+00 ( 4.983eV) + 0.1824680E+00 ( 4.965eV) + 0.1674541E+00 ( 4.557eV) + 0.1554745E+00 ( 4.231eV) + -0.5667469E-01 ( -1.542eV) + -0.9294085E-01 ( -2.529eV) + -0.1153629E+00 ( -3.139eV) + -0.1292277E+00 ( -3.516eV) + -0.1360424E+00 ( -3.702eV) + -0.1432597E+00 ( -3.898eV) + -0.1743096E+00 ( -4.743eV) + -0.2279348E+00 ( -6.202eV) + -0.2523856E+00 ( -6.868eV) + -0.2840655E+00 ( -7.730eV) + -0.3090827E+00 ( -8.411eV) + -0.3984566E+00 ( -10.843eV) + + Total PSPW energy : -0.2085030331E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305819E+01 + main loop : 0.156517E+02 + epilogue : 0.375071E-01 + total : 0.187474E+02 + cputime/step: 0.161358E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120458E+00 0.124184E-02 + dot products : 0.306599E+01 0.316082E-01 + geodesic : 0.285292E+01 0.294115E-01 + ffm_dgemm : 0.489703E+00 0.504848E-02 + fmf_dgemm : 0.222159E+01 0.229030E-01 + m_diagonalize : 0.488305E-01 0.503407E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341291E+00 0.351847E-02 + local pseudopotentials : 0.552177E-03 0.569255E-05 + non-local pseudopotentials : 0.410224E+01 0.422911E-01 + hartree potentials : 0.153339E-01 0.158081E-03 + ion-ion interaction : 0.147862E+01 0.152435E-01 + structure factors : 0.120202E+00 0.123919E-02 + phase factors : 0.660419E-04 0.680845E-06 + masking and packing : 0.428453E+00 0.441704E-02 + queue fft : 0.454425E+01 0.468479E-01 + queue fft (serial) : 0.243331E+01 0.250857E-01 + queue fft (message passing): 0.171639E+01 0.176947E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:20 2011 <<< + Line search: + step= 1.00 grad=-2.4D-03 hess= 2.1D-02 energy= -208.503033 mode=bracket + new step= 0.06 predicted energy= -208.521436 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.407 0.704 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.858 beta= 98.217 gamma= 88.831 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245321 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085175817E+03 -0.48751E-04 0.10192E-01 + 20 -0.2085176751E+03 -0.80902E-06 0.31686E-05 + 30 -0.2085176770E+03 -0.30980E-07 0.46109E-07 + 40 -0.2085176770E+03 -0.93424E-09 0.15259E-08 + 50 -0.2085176770E+03 -0.63714E-09 0.24518E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176770E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416709105E+02 ( 0.50348E+00/electron) + hartree energy : 0.4602343104E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5250398299E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020430645E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474555654E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441797338E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3269892148E+01 ( -0.68123E-01/electron) + V_Coul (planewave) : 0.9204686208E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788571049E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361059416E+00 + + orbital energies: + 0.7052680E+00 ( 19.191eV) + 0.6102043E+00 ( 16.605eV) + 0.5775015E+00 ( 15.715eV) + 0.5629590E+00 ( 15.319eV) + 0.5574284E+00 ( 15.169eV) + 0.5464376E+00 ( 14.869eV) + 0.5423795E+00 ( 14.759eV) + 0.5422874E+00 ( 14.757eV) + 0.5300347E+00 ( 14.423eV) + 0.5145624E+00 ( 14.002eV) + 0.5058594E+00 ( 13.765eV) + 0.4961477E+00 ( 13.501eV) + 0.4704359E+00 ( 12.801eV) + 0.4647202E+00 ( 12.646eV) + 0.4643947E+00 ( 12.637eV) + 0.4309796E+00 ( 11.728eV) + 0.4244422E+00 ( 11.550eV) + 0.4199724E+00 ( 11.428eV) + 0.4029854E+00 ( 10.966eV) + 0.3888434E+00 ( 10.581eV) + 0.3617623E+00 ( 9.844eV) + 0.3537886E+00 ( 9.627eV) + 0.3411672E+00 ( 9.284eV) + 0.3268927E+00 ( 8.895eV) + 0.3206198E+00 ( 8.725eV) + 0.3201088E+00 ( 8.711eV) + 0.3162794E+00 ( 8.606eV) + 0.2997643E+00 ( 8.157eV) + 0.2736251E+00 ( 7.446eV) + 0.2340771E+00 ( 6.370eV) + 0.2104922E+00 ( 5.728eV) + 0.2033336E+00 ( 5.533eV) + 0.1842465E+00 ( 5.014eV) + 0.1819417E+00 ( 4.951eV) + 0.1659926E+00 ( 4.517eV) + 0.1534398E+00 ( 4.175eV) + -0.5778961E-01 ( -1.573eV) + -0.9301326E-01 ( -2.531eV) + -0.1151332E+00 ( -3.133eV) + -0.1277541E+00 ( -3.476eV) + -0.1368990E+00 ( -3.725eV) + -0.1421193E+00 ( -3.867eV) + -0.1746001E+00 ( -4.751eV) + -0.2272393E+00 ( -6.184eV) + -0.2522169E+00 ( -6.863eV) + -0.2842247E+00 ( -7.734eV) + -0.3117766E+00 ( -8.484eV) + -0.3990638E+00 ( -10.859eV) + + Total PSPW energy : -0.2085176770E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304549E+01 + main loop : 0.148098E+02 + epilogue : 0.384901E-01 + total : 0.178938E+02 + cputime/step: 0.159245E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115526E+00 0.124222E-02 + dot products : 0.294989E+01 0.317193E-01 + geodesic : 0.270303E+01 0.290648E-01 + ffm_dgemm : 0.485097E+00 0.521609E-02 + fmf_dgemm : 0.199991E+01 0.215044E-01 + m_diagonalize : 0.482533E-01 0.518853E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327670E+00 0.352333E-02 + local pseudopotentials : 0.555038E-03 0.596816E-05 + non-local pseudopotentials : 0.374502E+01 0.402691E-01 + hartree potentials : 0.143976E-01 0.154813E-03 + ion-ion interaction : 0.147882E+01 0.159013E-01 + structure factors : 0.116717E+00 0.125502E-02 + phase factors : 0.579357E-04 0.622965E-06 + masking and packing : 0.410961E+00 0.441894E-02 + queue fft : 0.428956E+01 0.461243E-01 + queue fft (serial) : 0.232024E+01 0.249488E-01 + queue fft (message passing): 0.159499E+01 0.171505E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.212 gamma= 88.835 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245962 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214023E+03 -0.23905E-06 0.26479E-04 + 20 -0.2085214028E+03 -0.41214E-08 0.19563E-07 + 30 -0.2085214028E+03 -0.72409E-09 0.22967E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214028E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416663713E+02 ( 0.50347E+00/electron) + hartree energy : 0.4602632978E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250513918E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020438019E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474677953E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441897837E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276803137E+01 ( -0.68267E-01/electron) + V_Coul (planewave) : 0.9205265956E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788723093E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361226118E+00 + + orbital energies: + 0.7053317E+00 ( 19.193eV) + 0.6102773E+00 ( 16.607eV) + 0.5776011E+00 ( 15.717eV) + 0.5629766E+00 ( 15.319eV) + 0.5574970E+00 ( 15.170eV) + 0.5465469E+00 ( 14.872eV) + 0.5422744E+00 ( 14.756eV) + 0.5420353E+00 ( 14.750eV) + 0.5298819E+00 ( 14.419eV) + 0.5146092E+00 ( 14.003eV) + 0.5058532E+00 ( 13.765eV) + 0.4962338E+00 ( 13.503eV) + 0.4705115E+00 ( 12.803eV) + 0.4644925E+00 ( 12.640eV) + 0.4644211E+00 ( 12.638eV) + 0.4308700E+00 ( 11.725eV) + 0.4243560E+00 ( 11.547eV) + 0.4200033E+00 ( 11.429eV) + 0.4029964E+00 ( 10.966eV) + 0.3885603E+00 ( 10.573eV) + 0.3616920E+00 ( 9.842eV) + 0.3537351E+00 ( 9.626eV) + 0.3412764E+00 ( 9.287eV) + 0.3269912E+00 ( 8.898eV) + 0.3206210E+00 ( 8.725eV) + 0.3201746E+00 ( 8.712eV) + 0.3161639E+00 ( 8.603eV) + 0.2997795E+00 ( 8.157eV) + 0.2736308E+00 ( 7.446eV) + 0.2340699E+00 ( 6.369eV) + 0.2105420E+00 ( 5.729eV) + 0.2033309E+00 ( 5.533eV) + 0.1843010E+00 ( 5.015eV) + 0.1819583E+00 ( 4.951eV) + 0.1658547E+00 ( 4.513eV) + 0.1534218E+00 ( 4.175eV) + -0.5777191E-01 ( -1.572eV) + -0.9306361E-01 ( -2.532eV) + -0.1150622E+00 ( -3.131eV) + -0.1276866E+00 ( -3.475eV) + -0.1368862E+00 ( -3.725eV) + -0.1420671E+00 ( -3.866eV) + -0.1745583E+00 ( -4.750eV) + -0.2271826E+00 ( -6.182eV) + -0.2521882E+00 ( -6.862eV) + -0.2842027E+00 ( -7.734eV) + -0.3118287E+00 ( -8.485eV) + -0.3990561E+00 ( -10.859eV) + + Total PSPW energy : -0.2085214028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304451E+01 + main loop : 0.923607E+01 + epilogue : 0.372429E-01 + total : 0.123178E+02 + cputime/step: 0.162036E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.718884E-01 0.126120E-02 + dot products : 0.180058E+01 0.315891E-01 + geodesic : 0.171978E+01 0.301716E-01 + ffm_dgemm : 0.299164E+00 0.524850E-02 + fmf_dgemm : 0.128156E+01 0.224835E-01 + m_diagonalize : 0.299001E-01 0.524563E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201926E+00 0.354256E-02 + local pseudopotentials : 0.567913E-03 0.996339E-05 + non-local pseudopotentials : 0.230814E+01 0.404938E-01 + hartree potentials : 0.912595E-02 0.160104E-03 + ion-ion interaction : 0.890393E+00 0.156209E-01 + structure factors : 0.708294E-01 0.124262E-02 + phase factors : 0.681877E-04 0.119628E-05 + masking and packing : 0.258880E+00 0.454176E-02 + queue fft : 0.266769E+01 0.468016E-01 + queue fft (serial) : 0.143852E+01 0.252372E-01 + queue fft (message passing): 0.100214E+01 0.175814E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:51 2011 <<< +warning: line search wanted E= -208.521436 found E= -208.517677 Backtracked to alpha= 0.01 + + -------- + Step 131 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96581837 5.49172857 3.03339968 + 2 Si 14.0000 4.35165098 6.30914305 6.58364663 + 3 Si 14.0000 1.96205306 9.99803160 3.34107389 + 4 Si 14.0000 3.35541629 1.80284002 6.27597242 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22197755 9.14279536 8.74498874 + 7 Mg 12.0000 4.09549180 2.65807625 0.87205757 + 8 O 8.0000 0.09419250 8.30894191 1.64967235 + 9 O 8.0000 5.22327685 3.49192971 7.96737396 + 10 O 8.0000 3.44669375 7.26392465 3.47911328 + 11 O 8.0000 1.87077560 4.53694697 6.13793303 + 12 O 8.0000 0.55782302 5.82423429 9.54109420 + 13 O 8.0000 4.75964632 5.97663732 0.07595211 + 14 O 8.0000 1.26325362 2.11366071 2.34215339 + 15 O 8.0000 4.05421573 9.68721091 7.27489292 + 16 O 8.0000 4.59237854 11.31194151 3.58769957 + 17 O 8.0000 0.72509081 0.48893011 6.02934674 + 18 O 8.0000 0.11860676 7.69748908 5.63503248 + 19 O 8.0000 5.19886259 4.10338253 3.98201383 + 20 H 1.0000 5.59222395 9.23497528 4.86472079 + 21 H 1.0000 -0.27475460 2.56589634 4.75232552 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.212 gamma= 88.835 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.212 gamma= 88.835 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245962 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214028E+03 -0.37534E-09 0.32950E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214028E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416663725E+02 ( 0.50347E+00/electron) + hartree energy : 0.4602632991E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250513922E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020438019E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474677947E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441897834E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276802922E+01 ( -0.68267E-01/electron) + V_Coul (planewave) : 0.9205265982E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788723098E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361226104E+00 + + orbital energies: + 0.7053317E+00 ( 19.193eV) + 0.6102773E+00 ( 16.607eV) + 0.5776011E+00 ( 15.717eV) + 0.5629766E+00 ( 15.319eV) + 0.5574970E+00 ( 15.170eV) + 0.5465469E+00 ( 14.872eV) + 0.5422744E+00 ( 14.756eV) + 0.5420353E+00 ( 14.750eV) + 0.5298819E+00 ( 14.419eV) + 0.5146092E+00 ( 14.003eV) + 0.5058532E+00 ( 13.765eV) + 0.4962338E+00 ( 13.503eV) + 0.4705115E+00 ( 12.803eV) + 0.4644925E+00 ( 12.640eV) + 0.4644211E+00 ( 12.638eV) + 0.4308700E+00 ( 11.725eV) + 0.4243560E+00 ( 11.547eV) + 0.4200033E+00 ( 11.429eV) + 0.4029964E+00 ( 10.966eV) + 0.3885604E+00 ( 10.573eV) + 0.3616920E+00 ( 9.842eV) + 0.3537351E+00 ( 9.626eV) + 0.3412764E+00 ( 9.287eV) + 0.3269912E+00 ( 8.898eV) + 0.3206210E+00 ( 8.725eV) + 0.3201746E+00 ( 8.712eV) + 0.3161639E+00 ( 8.603eV) + 0.2997795E+00 ( 8.157eV) + 0.2736308E+00 ( 7.446eV) + 0.2340699E+00 ( 6.369eV) + 0.2105420E+00 ( 5.729eV) + 0.2033309E+00 ( 5.533eV) + 0.1843010E+00 ( 5.015eV) + 0.1819583E+00 ( 4.951eV) + 0.1658547E+00 ( 4.513eV) + 0.1534219E+00 ( 4.175eV) + -0.5777188E-01 ( -1.572eV) + -0.9306361E-01 ( -2.532eV) + -0.1150622E+00 ( -3.131eV) + -0.1276866E+00 ( -3.475eV) + -0.1368862E+00 ( -3.725eV) + -0.1420672E+00 ( -3.866eV) + -0.1745583E+00 ( -4.750eV) + -0.2271826E+00 ( -6.182eV) + -0.2521882E+00 ( -6.862eV) + -0.2842027E+00 ( -7.734eV) + -0.3118287E+00 ( -8.485eV) + -0.3990561E+00 ( -10.859eV) + + Total PSPW energy : -0.2085214028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00430 0.00112 0.00130 ) + 2 Si ( 0.00430 -0.00112 -0.00130 ) + 3 Si ( 0.00169 -0.00080 0.00179 ) + 4 Si ( -0.00169 0.00080 -0.00179 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00195 -0.00071 -0.00288 ) + 7 Mg ( 0.00195 0.00071 0.00288 ) + 8 O ( 0.00258 -0.00872 0.00003 ) + 9 O ( -0.00258 0.00872 -0.00003 ) + 10 O ( 0.00237 0.00417 -0.01113 ) + 11 O ( -0.00237 -0.00417 0.01113 ) + 12 O ( -0.00387 -0.00721 0.00835 ) + 13 O ( 0.00387 0.00721 -0.00835 ) + 14 O ( -0.00311 0.00498 0.00101 ) + 15 O ( 0.00311 -0.00498 -0.00101 ) + 16 O ( 0.00136 0.00767 -0.01100 ) + 17 O ( -0.00136 -0.00767 0.01100 ) + 18 O ( -0.00856 -0.00633 0.00502 ) + 19 O ( 0.00856 0.00633 -0.00502 ) + 20 H ( -0.00140 0.00186 0.00026 ) + 21 H ( 0.00140 -0.00186 -0.00026 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.391984E-01 + |F|/nion = 0.186659E-02 + max|Fatom|= 0.134856E-01 ( 0.693eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00042 -0.00497 0.00479 ) + ( -0.01084 0.00494 -0.01555 ) + ( 0.00625 -0.01354 -0.00288 ) + =================================================== + |S| = 0.25733E-01 + pressure = 0.830E-03 au + = 0.244E+00 Mbar + = 0.244E+02 GPa + = 0.241E+06 atm + + + dE/da = 0.00020 + dE/db = 0.00494 + dE/dc = -0.00465 + dE/dalpha = 0.14995 + dE/dbeta = -0.04217 + dE/dgamma = 0.07616 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224438E+00 + main loop : 0.562108E+01 + epilogue : 0.374351E-01 + total : 0.588295E+01 + cputime/step: 0.140527E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337803E-01 0.844508E-02 + dot products : 0.382452E+00 0.956131E-01 + geodesic : 0.461719E-01 0.115430E-01 + ffm_dgemm : 0.137160E-01 0.342900E-02 + fmf_dgemm : 0.419080E-01 0.104770E-01 + m_diagonalize : 0.246906E-02 0.617266E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141129E-01 0.352824E-02 + local pseudopotentials : 0.452566E-02 0.113142E-02 + non-local pseudopotentials : 0.613211E+00 0.153303E+00 + hartree potentials : 0.674009E-03 0.168502E-03 + ion-ion interaction : 0.124347E+01 0.310867E+00 + structure factors : 0.314891E-01 0.787228E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.454624E-01 0.113656E-01 + queue fft : 0.193273E+00 0.483181E-01 + queue fft (serial) : 0.101448E+00 0.253621E-01 + queue fft (message passing): 0.749962E-01 0.187491E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:57 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 131 -208.52140282 -3.3D-05 0.14995 0.05045 0.00002 0.00013 9701.2 + ok ok + + Forcing step in negative mode 1 eval=-4.7D+00 grad= 8.7D-03 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981564974752 48.00000000000000 1.8435025248209058E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.147 0.000 > + a2=< 0.000 10.952 0.000 > + a3=< -1.427 0.727 9.612 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.952 c= 9.745 + alpha= 85.721 beta= 98.327 gamma= 88.750 + omega= 707.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64293036 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084992665E+03 -0.58737E-04 0.13568E-01 + 20 -0.2084993788E+03 -0.94910E-06 0.37761E-05 + 30 -0.2084993809E+03 -0.30291E-07 0.47100E-07 + 40 -0.2084993810E+03 -0.80612E-09 0.16190E-08 + 50 -0.2084993810E+03 -0.65263E-09 0.26123E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084993810E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2426644994E+02 ( 0.50555E+00/electron) + hartree energy : 0.4602486601E+02 ( 0.95885E+00/electron) + exc-corr energy : -0.5251018042E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021245622E+03 ( -0.96250E+01/ion) + + kinetic (planewave) : 0.1474658065E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441004651E+03 ( -0.30021E+01/electron) + V_nl (planewave) : -0.3254845743E+01 ( -0.67809E-01/electron) + V_Coul (planewave) : 0.9204973203E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6789377776E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8354435478E+00 + + orbital energies: + 0.7046709E+00 ( 19.175eV) + 0.6102660E+00 ( 16.606eV) + 0.5800020E+00 ( 15.783eV) + 0.5647067E+00 ( 15.367eV) + 0.5595972E+00 ( 15.228eV) + 0.5459049E+00 ( 14.855eV) + 0.5451470E+00 ( 14.834eV) + 0.5450112E+00 ( 14.831eV) + 0.5313535E+00 ( 14.459eV) + 0.5165333E+00 ( 14.056eV) + 0.5060186E+00 ( 13.770eV) + 0.4953573E+00 ( 13.479eV) + 0.4716685E+00 ( 12.835eV) + 0.4670740E+00 ( 12.710eV) + 0.4646153E+00 ( 12.643eV) + 0.4338126E+00 ( 11.805eV) + 0.4255216E+00 ( 11.579eV) + 0.4206438E+00 ( 11.446eV) + 0.4039967E+00 ( 10.993eV) + 0.3907891E+00 ( 10.634eV) + 0.3623419E+00 ( 9.860eV) + 0.3550844E+00 ( 9.662eV) + 0.3403304E+00 ( 9.261eV) + 0.3283568E+00 ( 8.935eV) + 0.3207860E+00 ( 8.729eV) + 0.3201695E+00 ( 8.712eV) + 0.3177987E+00 ( 8.648eV) + 0.3006496E+00 ( 8.181eV) + 0.2740655E+00 ( 7.458eV) + 0.2353221E+00 ( 6.403eV) + 0.2101944E+00 ( 5.720eV) + 0.2043960E+00 ( 5.562eV) + 0.1837039E+00 ( 4.999eV) + 0.1833095E+00 ( 4.988eV) + 0.1681753E+00 ( 4.576eV) + 0.1564305E+00 ( 4.257eV) + -0.5545972E-01 ( -1.509eV) + -0.9231821E-01 ( -2.512eV) + -0.1144129E+00 ( -3.113eV) + -0.1286603E+00 ( -3.501eV) + -0.1351461E+00 ( -3.678eV) + -0.1424507E+00 ( -3.876eV) + -0.1735635E+00 ( -4.723eV) + -0.2276772E+00 ( -6.195eV) + -0.2513976E+00 ( -6.841eV) + -0.2834849E+00 ( -7.714eV) + -0.3079988E+00 ( -8.381eV) + -0.3980099E+00 ( -10.830eV) + + Total PSPW energy : -0.2084993810E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306316E+01 + main loop : 0.148361E+02 + epilogue : 0.366020E-01 + total : 0.179359E+02 + cputime/step: 0.154543E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119385E+00 0.124360E-02 + dot products : 0.281064E+01 0.292775E-01 + geodesic : 0.266063E+01 0.277149E-01 + ffm_dgemm : 0.481448E+00 0.501509E-02 + fmf_dgemm : 0.205718E+01 0.214290E-01 + m_diagonalize : 0.478137E-01 0.498059E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338676E+00 0.352788E-02 + local pseudopotentials : 0.563860E-03 0.587354E-05 + non-local pseudopotentials : 0.371018E+01 0.386477E-01 + hartree potentials : 0.154290E-01 0.160719E-03 + ion-ion interaction : 0.147998E+01 0.154164E-01 + structure factors : 0.114698E+00 0.119477E-02 + phase factors : 0.617504E-04 0.643233E-06 + masking and packing : 0.420729E+00 0.438259E-02 + queue fft : 0.443620E+01 0.462104E-01 + queue fft (serial) : 0.242541E+01 0.252647E-01 + queue fft (message passing): 0.163622E+01 0.170439E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:14 2011 <<< + Line search: + step= 1.00 grad=-2.7D-03 hess= 2.5D-02 energy= -208.499381 mode=bracket + new step= 0.05 predicted energy= -208.521474 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.408 0.704 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.856 beta= 98.218 gamma= 88.830 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64248479 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176058E+03 -0.57232E-04 0.12124E-01 + 20 -0.2085177151E+03 -0.91066E-06 0.35775E-05 + 30 -0.2085177171E+03 -0.28901E-07 0.43028E-07 + 40 -0.2085177171E+03 -0.75119E-09 0.15117E-08 + 50 -0.2085177171E+03 -0.62053E-09 0.24558E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085177171E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2417181278E+02 ( 0.50358E+00/electron) + hartree energy : 0.4602318997E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5250483905E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020483227E+03 ( -0.96213E+01/ion) + + kinetic (planewave) : 0.1474601639E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441770351E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270874162E+01 ( -0.68143E-01/electron) + V_Coul (planewave) : 0.9204637994E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788682180E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360790322E+00 + + orbital energies: + 0.7053196E+00 ( 19.193eV) + 0.6102616E+00 ( 16.606eV) + 0.5775916E+00 ( 15.717eV) + 0.5630121E+00 ( 15.320eV) + 0.5574684E+00 ( 15.170eV) + 0.5464943E+00 ( 14.871eV) + 0.5424614E+00 ( 14.761eV) + 0.5423544E+00 ( 14.758eV) + 0.5300987E+00 ( 14.425eV) + 0.5146345E+00 ( 14.004eV) + 0.5058931E+00 ( 13.766eV) + 0.4961791E+00 ( 13.502eV) + 0.4705066E+00 ( 12.803eV) + 0.4647819E+00 ( 12.647eV) + 0.4644552E+00 ( 12.639eV) + 0.4310608E+00 ( 11.730eV) + 0.4244975E+00 ( 11.551eV) + 0.4200001E+00 ( 11.429eV) + 0.4030388E+00 ( 10.967eV) + 0.3888990E+00 ( 10.583eV) + 0.3617932E+00 ( 9.845eV) + 0.3538282E+00 ( 9.628eV) + 0.3411867E+00 ( 9.284eV) + 0.3269384E+00 ( 8.897eV) + 0.3206483E+00 ( 8.725eV) + 0.3201354E+00 ( 8.711eV) + 0.3163307E+00 ( 8.608eV) + 0.2998179E+00 ( 8.159eV) + 0.2736564E+00 ( 7.447eV) + 0.2341276E+00 ( 6.371eV) + 0.2105129E+00 ( 5.728eV) + 0.2033769E+00 ( 5.534eV) + 0.1842693E+00 ( 5.014eV) + 0.1819941E+00 ( 4.952eV) + 0.1660482E+00 ( 4.518eV) + 0.1535133E+00 ( 4.177eV) + -0.5771061E-01 ( -1.570eV) + -0.9297559E-01 ( -2.530eV) + -0.1150832E+00 ( -3.132eV) + -0.1277349E+00 ( -3.476eV) + -0.1368388E+00 ( -3.724eV) + -0.1420842E+00 ( -3.866eV) + -0.1745532E+00 ( -4.750eV) + -0.2272296E+00 ( -6.183eV) + -0.2521641E+00 ( -6.862eV) + -0.2841891E+00 ( -7.733eV) + -0.3116863E+00 ( -8.481eV) + -0.3990300E+00 ( -10.858eV) + + Total PSPW energy : -0.2085177171E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305199E+01 + main loop : 0.151290E+02 + epilogue : 0.383930E-01 + total : 0.182194E+02 + cputime/step: 0.160947E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117785E+00 0.125303E-02 + dot products : 0.318646E+01 0.338985E-01 + geodesic : 0.276315E+01 0.293952E-01 + ffm_dgemm : 0.492537E+00 0.523975E-02 + fmf_dgemm : 0.200275E+01 0.213059E-01 + m_diagonalize : 0.483561E-01 0.514426E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331364E+00 0.352515E-02 + local pseudopotentials : 0.556946E-03 0.592496E-05 + non-local pseudopotentials : 0.391848E+01 0.416859E-01 + hartree potentials : 0.140972E-01 0.149970E-03 + ion-ion interaction : 0.147887E+01 0.157327E-01 + structure factors : 0.116392E+00 0.123821E-02 + phase factors : 0.579357E-04 0.616337E-06 + masking and packing : 0.427872E+00 0.455183E-02 + queue fft : 0.437626E+01 0.465560E-01 + queue fft (serial) : 0.237009E+01 0.252137E-01 + queue fft (message passing): 0.163408E+01 0.173839E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.862 beta= 98.213 gamma= 88.834 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246591 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176153E+03 -0.93970E-07 0.21956E-04 + 20 -0.2085176155E+03 -0.14949E-08 0.59718E-08 + 30 -0.2085176155E+03 -0.54230E-09 0.14544E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176155E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416800417E+02 ( 0.50350E+00/electron) + hartree energy : 0.4602254604E+02 ( 0.95880E+00/electron) + exc-corr energy : -0.5250445331E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020449340E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474578378E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441782636E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270348344E+01 ( -0.68132E-01/electron) + V_Coul (planewave) : 0.9204509209E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788631372E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361022748E+00 + + orbital energies: + 0.7053461E+00 ( 19.194eV) + 0.6102474E+00 ( 16.606eV) + 0.5774836E+00 ( 15.714eV) + 0.5629640E+00 ( 15.319eV) + 0.5574491E+00 ( 15.169eV) + 0.5465311E+00 ( 14.872eV) + 0.5423529E+00 ( 14.758eV) + 0.5422619E+00 ( 14.756eV) + 0.5300392E+00 ( 14.423eV) + 0.5145474E+00 ( 14.002eV) + 0.5058851E+00 ( 13.766eV) + 0.4962088E+00 ( 13.503eV) + 0.4704679E+00 ( 12.802eV) + 0.4647023E+00 ( 12.645eV) + 0.4644249E+00 ( 12.638eV) + 0.4309489E+00 ( 11.727eV) + 0.4244775E+00 ( 11.551eV) + 0.4200026E+00 ( 11.429eV) + 0.4029987E+00 ( 10.966eV) + 0.3888107E+00 ( 10.580eV) + 0.3617741E+00 ( 9.844eV) + 0.3537896E+00 ( 9.627eV) + 0.3412208E+00 ( 9.285eV) + 0.3268913E+00 ( 8.895eV) + 0.3206552E+00 ( 8.726eV) + 0.3201281E+00 ( 8.711eV) + 0.3162631E+00 ( 8.606eV) + 0.2997793E+00 ( 8.157eV) + 0.2736517E+00 ( 7.447eV) + 0.2340779E+00 ( 6.370eV) + 0.2105231E+00 ( 5.729eV) + 0.2033345E+00 ( 5.533eV) + 0.1842872E+00 ( 5.015eV) + 0.1819324E+00 ( 4.951eV) + 0.1659590E+00 ( 4.516eV) + 0.1533887E+00 ( 4.174eV) + -0.5780714E-01 ( -1.573eV) + -0.9301159E-01 ( -2.531eV) + -0.1151135E+00 ( -3.132eV) + -0.1277057E+00 ( -3.475eV) + -0.1369167E+00 ( -3.726eV) + -0.1420797E+00 ( -3.866eV) + -0.1746022E+00 ( -4.751eV) + -0.2272172E+00 ( -6.183eV) + -0.2521996E+00 ( -6.863eV) + -0.2842238E+00 ( -7.734eV) + -0.3118483E+00 ( -8.486eV) + -0.3990788E+00 ( -10.860eV) + + Total PSPW energy : -0.2085176155E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304623E+01 + main loop : 0.879237E+01 + epilogue : 0.385299E-01 + total : 0.118771E+02 + cputime/step: 0.165894E+00 ( 53 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.675809E-01 0.127511E-02 + dot products : 0.187069E+01 0.352961E-01 + geodesic : 0.148378E+01 0.279959E-01 + ffm_dgemm : 0.264490E+00 0.499037E-02 + fmf_dgemm : 0.109379E+01 0.206375E-01 + m_diagonalize : 0.268636E-01 0.506860E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186700E+00 0.352264E-02 + local pseudopotentials : 0.567913E-03 0.107153E-04 + non-local pseudopotentials : 0.237024E+01 0.447216E-01 + hartree potentials : 0.818634E-02 0.154459E-03 + ion-ion interaction : 0.886983E+00 0.167355E-01 + structure factors : 0.702677E-01 0.132581E-02 + phase factors : 0.660419E-04 0.124607E-05 + masking and packing : 0.249794E+00 0.471309E-02 + queue fft : 0.251428E+01 0.474392E-01 + queue fft (serial) : 0.133030E+01 0.251000E-01 + queue fft (message passing): 0.963357E+00 0.181765E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.865 beta= 98.210 gamma= 88.836 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245333 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213666E+03 -0.16713E-06 0.15458E-04 + 20 -0.2085213670E+03 -0.31602E-08 0.13857E-07 + 30 -0.2085213670E+03 -0.86597E-09 0.15414E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213670E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416535866E+02 ( 0.50344E+00/electron) + hartree energy : 0.4602610768E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250500979E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020426686E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474670152E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441901819E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276629595E+01 ( -0.68263E-01/electron) + V_Coul (planewave) : 0.9205221535E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788706042E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361304145E+00 + + orbital energies: + 0.7053411E+00 ( 19.193eV) + 0.6102725E+00 ( 16.606eV) + 0.5775650E+00 ( 15.716eV) + 0.5629605E+00 ( 15.319eV) + 0.5574912E+00 ( 15.170eV) + 0.5465591E+00 ( 14.873eV) + 0.5422437E+00 ( 14.755eV) + 0.5419989E+00 ( 14.749eV) + 0.5298616E+00 ( 14.418eV) + 0.5145801E+00 ( 14.003eV) + 0.5058505E+00 ( 13.765eV) + 0.4962437E+00 ( 13.504eV) + 0.4704987E+00 ( 12.803eV) + 0.4644659E+00 ( 12.639eV) + 0.4644107E+00 ( 12.637eV) + 0.4308326E+00 ( 11.724eV) + 0.4243495E+00 ( 11.547eV) + 0.4200042E+00 ( 11.429eV) + 0.4029830E+00 ( 10.966eV) + 0.3885307E+00 ( 10.573eV) + 0.3616855E+00 ( 9.842eV) + 0.3537222E+00 ( 9.625eV) + 0.3412876E+00 ( 9.287eV) + 0.3269757E+00 ( 8.898eV) + 0.3206231E+00 ( 8.725eV) + 0.3201718E+00 ( 8.712eV) + 0.3161412E+00 ( 8.603eV) + 0.2997666E+00 ( 8.157eV) + 0.2736292E+00 ( 7.446eV) + 0.2340534E+00 ( 6.369eV) + 0.2105452E+00 ( 5.729eV) + 0.2033166E+00 ( 5.533eV) + 0.1843069E+00 ( 5.015eV) + 0.1819376E+00 ( 4.951eV) + 0.1658246E+00 ( 4.512eV) + 0.1533799E+00 ( 4.174eV) + -0.5780446E-01 ( -1.573eV) + -0.9307564E-01 ( -2.533eV) + -0.1150724E+00 ( -3.131eV) + -0.1276768E+00 ( -3.474eV) + -0.1369123E+00 ( -3.726eV) + -0.1420658E+00 ( -3.866eV) + -0.1745746E+00 ( -4.750eV) + -0.2271786E+00 ( -6.182eV) + -0.2522002E+00 ( -6.863eV) + -0.2842144E+00 ( -7.734eV) + -0.3118832E+00 ( -8.487eV) + -0.3990726E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213670E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304684E+01 + main loop : 0.905706E+01 + epilogue : 0.367451E-01 + total : 0.121406E+02 + cputime/step: 0.164674E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.699093E-01 0.127108E-02 + dot products : 0.180982E+01 0.329058E-01 + geodesic : 0.153817E+01 0.279667E-01 + ffm_dgemm : 0.291242E+00 0.529531E-02 + fmf_dgemm : 0.123471E+01 0.224494E-01 + m_diagonalize : 0.287416E-01 0.522575E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193539E+00 0.351889E-02 + local pseudopotentials : 0.592947E-03 0.107809E-04 + non-local pseudopotentials : 0.238571E+01 0.433766E-01 + hartree potentials : 0.888014E-02 0.161457E-03 + ion-ion interaction : 0.887223E+00 0.161313E-01 + structure factors : 0.708420E-01 0.128804E-02 + phase factors : 0.758171E-04 0.137849E-05 + masking and packing : 0.256124E+00 0.465680E-02 + queue fft : 0.261723E+01 0.475861E-01 + queue fft (serial) : 0.138690E+01 0.252163E-01 + queue fft (message passing): 0.100652E+01 0.183003E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995493804700 48.00000000000001 4.5061953002800692E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.862 beta= 98.213 gamma= 88.834 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246591 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176154E+03 -0.13964E-06 0.14744E-04 + 20 -0.2085176157E+03 -0.23869E-08 0.10857E-07 + 30 -0.2085176157E+03 -0.87311E-09 0.72838E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176157E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416800171E+02 ( 0.50350E+00/electron) + hartree energy : 0.4602242018E+02 ( 0.95880E+00/electron) + exc-corr energy : -0.5250444225E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020450536E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474577898E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441779719E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270357906E+01 ( -0.68132E-01/electron) + V_Coul (planewave) : 0.9204484036E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788629869E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361022383E+00 + + orbital energies: + 0.7053504E+00 ( 19.194eV) + 0.6102492E+00 ( 16.606eV) + 0.5774831E+00 ( 15.714eV) + 0.5629636E+00 ( 15.319eV) + 0.5574483E+00 ( 15.169eV) + 0.5465347E+00 ( 14.872eV) + 0.5423534E+00 ( 14.758eV) + 0.5422623E+00 ( 14.756eV) + 0.5300383E+00 ( 14.423eV) + 0.5145478E+00 ( 14.002eV) + 0.5058831E+00 ( 13.766eV) + 0.4962071E+00 ( 13.503eV) + 0.4704690E+00 ( 12.802eV) + 0.4647000E+00 ( 12.645eV) + 0.4644274E+00 ( 12.638eV) + 0.4309456E+00 ( 11.727eV) + 0.4244764E+00 ( 11.551eV) + 0.4200018E+00 ( 11.429eV) + 0.4030012E+00 ( 10.966eV) + 0.3888109E+00 ( 10.580eV) + 0.3617746E+00 ( 9.844eV) + 0.3537901E+00 ( 9.627eV) + 0.3412209E+00 ( 9.285eV) + 0.3268894E+00 ( 8.895eV) + 0.3206543E+00 ( 8.726eV) + 0.3201271E+00 ( 8.711eV) + 0.3162644E+00 ( 8.606eV) + 0.2997797E+00 ( 8.157eV) + 0.2736495E+00 ( 7.446eV) + 0.2340764E+00 ( 6.370eV) + 0.2105247E+00 ( 5.729eV) + 0.2033329E+00 ( 5.533eV) + 0.1842884E+00 ( 5.015eV) + 0.1819342E+00 ( 4.951eV) + 0.1659578E+00 ( 4.516eV) + 0.1533889E+00 ( 4.174eV) + -0.5780801E-01 ( -1.573eV) + -0.9301103E-01 ( -2.531eV) + -0.1151137E+00 ( -3.132eV) + -0.1277046E+00 ( -3.475eV) + -0.1369168E+00 ( -3.726eV) + -0.1420786E+00 ( -3.866eV) + -0.1746041E+00 ( -4.751eV) + -0.2272199E+00 ( -6.183eV) + -0.2521984E+00 ( -6.863eV) + -0.2842229E+00 ( -7.734eV) + -0.3118492E+00 ( -8.486eV) + -0.3990788E+00 ( -10.860eV) + + Total PSPW energy : -0.2085176157E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306874E+01 + main loop : 0.833140E+01 + epilogue : 0.380750E-01 + total : 0.114382E+02 + cputime/step: 0.157196E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.664105E-01 0.125303E-02 + dot products : 0.161503E+01 0.304722E-01 + geodesic : 0.134993E+01 0.254703E-01 + ffm_dgemm : 0.272811E+00 0.514739E-02 + fmf_dgemm : 0.111516E+01 0.210408E-01 + m_diagonalize : 0.279717E-01 0.527769E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186625E+00 0.352123E-02 + local pseudopotentials : 0.570059E-03 0.107558E-04 + non-local pseudopotentials : 0.213875E+01 0.403537E-01 + hartree potentials : 0.813460E-02 0.153483E-03 + ion-ion interaction : 0.887167E+00 0.167390E-01 + structure factors : 0.685320E-01 0.129306E-02 + phase factors : 0.567436E-04 0.107063E-05 + masking and packing : 0.238830E+00 0.450623E-02 + queue fft : 0.244022E+01 0.460419E-01 + queue fft (serial) : 0.132185E+01 0.249406E-01 + queue fft (message passing): 0.907504E+00 0.171227E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:08 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.862 beta= 98.213 gamma= 88.834 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246591 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176160E+03 -0.61574E-09 0.10691E-06 + 20 -0.2085176160E+03 -0.42742E-09 0.35008E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176160E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416804887E+02 ( 0.50350E+00/electron) + hartree energy : 0.4602222074E+02 ( 0.95880E+00/electron) + exc-corr energy : -0.5250441981E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020452928E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474576615E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441774787E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270306962E+01 ( -0.68131E-01/electron) + V_Coul (planewave) : 0.9204444148E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788626841E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361017757E+00 + + orbital energies: + 0.7053549E+00 ( 19.194eV) + 0.6102518E+00 ( 16.606eV) + 0.5774838E+00 ( 15.714eV) + 0.5629616E+00 ( 15.319eV) + 0.5574459E+00 ( 15.169eV) + 0.5465404E+00 ( 14.872eV) + 0.5423543E+00 ( 14.758eV) + 0.5422639E+00 ( 14.756eV) + 0.5300382E+00 ( 14.423eV) + 0.5145491E+00 ( 14.002eV) + 0.5058801E+00 ( 13.766eV) + 0.4962046E+00 ( 13.503eV) + 0.4704708E+00 ( 12.802eV) + 0.4646968E+00 ( 12.645eV) + 0.4644329E+00 ( 12.638eV) + 0.4309401E+00 ( 11.727eV) + 0.4244751E+00 ( 11.551eV) + 0.4200007E+00 ( 11.429eV) + 0.4030053E+00 ( 10.966eV) + 0.3888125E+00 ( 10.580eV) + 0.3617768E+00 ( 9.845eV) + 0.3537925E+00 ( 9.627eV) + 0.3412222E+00 ( 9.285eV) + 0.3268855E+00 ( 8.895eV) + 0.3206536E+00 ( 8.725eV) + 0.3201254E+00 ( 8.711eV) + 0.3162675E+00 ( 8.606eV) + 0.2997814E+00 ( 8.158eV) + 0.2736448E+00 ( 7.446eV) + 0.2340724E+00 ( 6.369eV) + 0.2105289E+00 ( 5.729eV) + 0.2033311E+00 ( 5.533eV) + 0.1842899E+00 ( 5.015eV) + 0.1819388E+00 ( 4.951eV) + 0.1659572E+00 ( 4.516eV) + 0.1533926E+00 ( 4.174eV) + -0.5780607E-01 ( -1.573eV) + -0.9301167E-01 ( -2.531eV) + -0.1151128E+00 ( -3.132eV) + -0.1277032E+00 ( -3.475eV) + -0.1369157E+00 ( -3.726eV) + -0.1420770E+00 ( -3.866eV) + -0.1746058E+00 ( -4.751eV) + -0.2272246E+00 ( -6.183eV) + -0.2521963E+00 ( -6.863eV) + -0.2842198E+00 ( -7.734eV) + -0.3118485E+00 ( -8.486eV) + -0.3990775E+00 ( -10.860eV) + + Total PSPW energy : -0.2085176160E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224798E+00 + main loop : 0.471879E+01 + epilogue : 0.378361E-01 + total : 0.498142E+01 + cputime/step: 0.181492E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.349529E-01 0.134434E-02 + dot products : 0.100817E+01 0.387758E-01 + geodesic : 0.698459E+00 0.268638E-01 + ffm_dgemm : 0.138866E+00 0.534102E-02 + fmf_dgemm : 0.543797E+00 0.209153E-01 + m_diagonalize : 0.139225E-01 0.535479E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.915966E-01 0.352295E-02 + local pseudopotentials : 0.624895E-03 0.240344E-04 + non-local pseudopotentials : 0.131948E+01 0.507494E-01 + hartree potentials : 0.416756E-02 0.160291E-03 + ion-ion interaction : 0.591316E+00 0.227429E-01 + structure factors : 0.427847E-01 0.164557E-02 + phase factors : 0.741482E-04 0.285185E-05 + masking and packing : 0.131991E+00 0.507656E-02 + queue fft : 0.125931E+01 0.484351E-01 + queue fft (serial) : 0.653795E+00 0.251460E-01 + queue fft (message passing): 0.492844E+00 0.189555E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:13 2011 <<< +warning: line search wanted E= -208.521474 found E= -208.517717 Giving up search, set alpha= 0.01 + + -------- + Step 132 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96572271 5.49177324 3.03348132 + 2 Si 14.0000 4.35160116 6.30926813 6.58353292 + 3 Si 14.0000 1.96203368 9.99801920 3.34104199 + 4 Si 14.0000 3.35529019 1.80302216 6.27597225 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22181195 9.14287113 8.74489557 + 7 Mg 12.0000 4.09551191 2.65817023 0.87211867 + 8 O 8.0000 0.09420586 8.30885573 1.64963971 + 9 O 8.0000 5.22311801 3.49218563 7.96737453 + 10 O 8.0000 3.44670643 7.26396548 3.47890339 + 11 O 8.0000 1.87061744 4.53707588 6.13811085 + 12 O 8.0000 0.55762201 5.82433594 9.54119023 + 13 O 8.0000 4.75970186 5.97670542 0.07582401 + 14 O 8.0000 1.26319079 2.11382247 2.34216971 + 15 O 8.0000 4.05413308 9.68721889 7.27484453 + 16 O 8.0000 4.59229120 11.31203587 3.58766357 + 17 O 8.0000 0.72503267 0.48900549 6.02935067 + 18 O 8.0000 0.11851733 7.69755419 5.63496152 + 19 O 8.0000 5.19880654 4.10348718 3.98205272 + 20 H 1.0000 5.59210131 9.23528340 4.86467377 + 21 H 1.0000 -0.27477744 2.56575796 4.75234046 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.212 gamma= 88.834 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.212 gamma= 88.834 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246276 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085214204E+03 -0.97098E-07 0.62843E-05 + 20 -0.2085214206E+03 -0.18896E-08 0.78132E-08 + 30 -0.2085214206E+03 -0.71972E-09 0.67908E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085214206E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416726642E+02 ( 0.50348E+00/electron) + hartree energy : 0.4602643117E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250520383E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020443681E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474681908E+03 ( 0.30723E+01/electron) + V_local (planewave) : -0.1441895611E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3276909547E+01 ( -0.68269E-01/electron) + V_Coul (planewave) : 0.9205286234E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788731610E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361187840E+00 + + orbital energies: + 0.7053278E+00 ( 19.193eV) + 0.6102797E+00 ( 16.607eV) + 0.5776192E+00 ( 15.718eV) + 0.5629848E+00 ( 15.320eV) + 0.5575001E+00 ( 15.170eV) + 0.5465408E+00 ( 14.872eV) + 0.5422897E+00 ( 14.757eV) + 0.5420535E+00 ( 14.750eV) + 0.5298918E+00 ( 14.419eV) + 0.5146238E+00 ( 14.004eV) + 0.5058543E+00 ( 13.765eV) + 0.4962287E+00 ( 13.503eV) + 0.4705179E+00 ( 12.804eV) + 0.4645057E+00 ( 12.640eV) + 0.4644261E+00 ( 12.638eV) + 0.4308885E+00 ( 11.725eV) + 0.4243591E+00 ( 11.547eV) + 0.4200027E+00 ( 11.429eV) + 0.4030030E+00 ( 10.966eV) + 0.3885750E+00 ( 10.574eV) + 0.3616952E+00 ( 9.842eV) + 0.3537415E+00 ( 9.626eV) + 0.3412706E+00 ( 9.287eV) + 0.3269989E+00 ( 8.898eV) + 0.3206198E+00 ( 8.725eV) + 0.3201760E+00 ( 8.713eV) + 0.3161751E+00 ( 8.604eV) + 0.2997858E+00 ( 8.158eV) + 0.2736316E+00 ( 7.446eV) + 0.2340781E+00 ( 6.370eV) + 0.2105401E+00 ( 5.729eV) + 0.2033378E+00 ( 5.533eV) + 0.1842979E+00 ( 5.015eV) + 0.1819685E+00 ( 4.952eV) + 0.1658695E+00 ( 4.514eV) + 0.1534424E+00 ( 4.175eV) + -0.5775603E-01 ( -1.572eV) + -0.9305757E-01 ( -2.532eV) + -0.1150572E+00 ( -3.131eV) + -0.1276916E+00 ( -3.475eV) + -0.1368733E+00 ( -3.725eV) + -0.1420680E+00 ( -3.866eV) + -0.1745502E+00 ( -4.750eV) + -0.2271847E+00 ( -6.182eV) + -0.2521824E+00 ( -6.862eV) + -0.2841970E+00 ( -7.733eV) + -0.3118019E+00 ( -8.485eV) + -0.3990481E+00 ( -10.859eV) + + Total PSPW energy : -0.2085214206E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00428 0.00112 0.00128 ) + 2 Si ( 0.00428 -0.00112 -0.00128 ) + 3 Si ( 0.00168 -0.00080 0.00179 ) + 4 Si ( -0.00168 0.00080 -0.00179 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00195 -0.00072 -0.00287 ) + 7 Mg ( 0.00195 0.00072 0.00287 ) + 8 O ( 0.00256 -0.00863 0.00002 ) + 9 O ( -0.00256 0.00863 -0.00002 ) + 10 O ( 0.00238 0.00415 -0.01107 ) + 11 O ( -0.00238 -0.00415 0.01107 ) + 12 O ( -0.00385 -0.00717 0.00829 ) + 13 O ( 0.00385 0.00717 -0.00829 ) + 14 O ( -0.00310 0.00493 0.00102 ) + 15 O ( 0.00310 -0.00493 -0.00102 ) + 16 O ( 0.00138 0.00762 -0.01097 ) + 17 O ( -0.00138 -0.00762 0.01097 ) + 18 O ( -0.00854 -0.00631 0.00502 ) + 19 O ( 0.00854 0.00631 -0.00502 ) + 20 H ( -0.00140 0.00185 0.00026 ) + 21 H ( 0.00140 -0.00185 -0.00026 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.389986E-01 + |F|/nion = 0.185708E-02 + max|Fatom|= 0.134298E-01 ( 0.691eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00041 -0.00495 0.00477 ) + ( -0.01080 0.00491 -0.01552 ) + ( 0.00622 -0.01351 -0.00289 ) + =================================================== + |S| = 0.25668E-01 + pressure = 0.811E-03 au + = 0.239E+00 Mbar + = 0.239E+02 GPa + = 0.235E+06 atm + + + dE/da = 0.00019 + dE/db = 0.00491 + dE/dc = -0.00466 + dE/dalpha = 0.14968 + dE/dbeta = -0.04194 + dE/dgamma = 0.07588 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304394E+01 + main loop : 0.135789E+02 + epilogue : 0.371768E-01 + total : 0.166600E+02 + cputime/step: 0.251461E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.953076E-01 0.176496E-02 + dot products : 0.203444E+01 0.376749E-01 + geodesic : 0.158861E+01 0.294188E-01 + ffm_dgemm : 0.274999E+00 0.509258E-02 + fmf_dgemm : 0.119241E+01 0.220817E-01 + m_diagonalize : 0.275955E-01 0.511028E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190427E+00 0.352643E-02 + local pseudopotentials : 0.432992E-02 0.801837E-04 + non-local pseudopotentials : 0.268818E+01 0.497811E-01 + hartree potentials : 0.866723E-02 0.160504E-03 + ion-ion interaction : 0.183820E+01 0.340407E-01 + structure factors : 0.866320E-01 0.160430E-02 + phase factors : 0.658035E-04 0.121858E-05 + masking and packing : 0.261784E+00 0.484784E-02 + queue fft : 0.254803E+01 0.471857E-01 + queue fft (serial) : 0.136018E+01 0.251885E-01 + queue fft (message passing): 0.968678E+00 0.179385E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 132 -208.52142059 -1.8D-05 0.14968 0.05020 0.00001 0.00006 9794.5 + ok ok + + Forcing step in negative mode 1 eval=-5.6D+00 grad= 4.7D-04 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981565905108 48.00000000000001 1.8434094891972563E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.147 0.000 > + a2=< 0.000 10.952 0.000 > + a3=< -1.427 0.730 9.612 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.952 c= 9.745 + alpha= 85.703 beta= 98.325 gamma= 88.750 + omega= 707.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64298187 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084992937E+03 -0.65388E-04 0.15151E-01 + 20 -0.2084994191E+03 -0.10555E-05 0.42097E-05 + 30 -0.2084994214E+03 -0.33861E-07 0.52962E-07 + 40 -0.2084994215E+03 -0.10628E-08 0.18240E-08 + 50 -0.2084994215E+03 -0.72048E-09 0.30020E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084994215E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2426599614E+02 ( 0.50554E+00/electron) + hartree energy : 0.4602950670E+02 ( 0.95895E+00/electron) + exc-corr energy : -0.5251035137E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021195744E+03 ( -0.96247E+01/ion) + + kinetic (planewave) : 0.1474669742E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441111633E+03 ( -0.30023E+01/electron) + V_nl (planewave) : -0.3254813288E+01 ( -0.67809E-01/electron) + V_Coul (planewave) : 0.9205901340E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6789401488E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8354479282E+00 + + orbital energies: + 0.7046416E+00 ( 19.174eV) + 0.6102213E+00 ( 16.605eV) + 0.5800106E+00 ( 15.783eV) + 0.5647026E+00 ( 15.366eV) + 0.5595958E+00 ( 15.227eV) + 0.5460228E+00 ( 14.858eV) + 0.5451323E+00 ( 14.834eV) + 0.5449934E+00 ( 14.830eV) + 0.5313443E+00 ( 14.459eV) + 0.5165225E+00 ( 14.055eV) + 0.5059310E+00 ( 13.767eV) + 0.4952548E+00 ( 13.477eV) + 0.4717140E+00 ( 12.836eV) + 0.4671375E+00 ( 12.712eV) + 0.4644907E+00 ( 12.640eV) + 0.4338702E+00 ( 11.806eV) + 0.4255393E+00 ( 11.580eV) + 0.4206172E+00 ( 11.446eV) + 0.4039806E+00 ( 10.993eV) + 0.3908988E+00 ( 10.637eV) + 0.3623211E+00 ( 9.859eV) + 0.3550664E+00 ( 9.662eV) + 0.3402192E+00 ( 9.258eV) + 0.3283940E+00 ( 8.936eV) + 0.3207217E+00 ( 8.727eV) + 0.3201167E+00 ( 8.711eV) + 0.3178038E+00 ( 8.648eV) + 0.3006389E+00 ( 8.181eV) + 0.2740279E+00 ( 7.457eV) + 0.2353476E+00 ( 6.404eV) + 0.2101320E+00 ( 5.718eV) + 0.2043647E+00 ( 5.561eV) + 0.1835877E+00 ( 4.996eV) + 0.1833137E+00 ( 4.988eV) + 0.1682865E+00 ( 4.579eV) + 0.1566100E+00 ( 4.262eV) + -0.5541016E-01 ( -1.508eV) + -0.9227650E-01 ( -2.511eV) + -0.1144133E+00 ( -3.113eV) + -0.1288463E+00 ( -3.506eV) + -0.1351377E+00 ( -3.677eV) + -0.1425400E+00 ( -3.879eV) + -0.1735663E+00 ( -4.723eV) + -0.2277293E+00 ( -6.197eV) + -0.2514465E+00 ( -6.842eV) + -0.2834478E+00 ( -7.713eV) + -0.3077741E+00 ( -8.375eV) + -0.3979873E+00 ( -10.830eV) + + Total PSPW energy : -0.2084994215E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306333E+01 + main loop : 0.153911E+02 + epilogue : 0.377588E-01 + total : 0.184922E+02 + cputime/step: 0.157052E+00 ( 98 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.122300E+00 0.124796E-02 + dot products : 0.300854E+01 0.306994E-01 + geodesic : 0.272039E+01 0.277591E-01 + ffm_dgemm : 0.483145E+00 0.493005E-02 + fmf_dgemm : 0.208869E+01 0.213131E-01 + m_diagonalize : 0.480824E-01 0.490636E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345512E+00 0.352563E-02 + local pseudopotentials : 0.592947E-03 0.605048E-05 + non-local pseudopotentials : 0.396617E+01 0.404711E-01 + hartree potentials : 0.153966E-01 0.157108E-03 + ion-ion interaction : 0.148463E+01 0.151493E-01 + structure factors : 0.118607E+00 0.121028E-02 + phase factors : 0.662804E-04 0.676330E-06 + masking and packing : 0.437142E+00 0.446064E-02 + queue fft : 0.459391E+01 0.468767E-01 + queue fft (serial) : 0.248173E+01 0.253237E-01 + queue fft (message passing): 0.171753E+01 0.175258E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:48 2011 <<< + Line search: + step= 1.00 grad=-2.8D-03 hess= 2.5D-02 energy= -208.499421 mode=bracket + new step= 0.06 predicted energy= -208.521499 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.408 0.705 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.854 beta= 98.219 gamma= 88.829 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249180 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176250E+03 -0.63240E-04 0.13469E-01 + 20 -0.2085177461E+03 -0.10033E-05 0.39601E-05 + 30 -0.2085177482E+03 -0.31582E-07 0.47647E-07 + 40 -0.2085177483E+03 -0.97705E-09 0.16765E-08 + 50 -0.2085177483E+03 -0.66764E-09 0.26836E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085177483E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2417262064E+02 ( 0.50360E+00/electron) + hartree energy : 0.4602356983E+02 ( 0.95882E+00/electron) + exc-corr energy : -0.5250493166E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020488120E+03 ( -0.96214E+01/ion) + + kinetic (planewave) : 0.1474607323E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441773140E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270992687E+01 ( -0.68146E-01/electron) + V_Coul (planewave) : 0.9204713967E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788694455E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360741855E+00 + + orbital energies: + 0.7053120E+00 ( 19.193eV) + 0.6102618E+00 ( 16.606eV) + 0.5776152E+00 ( 15.718eV) + 0.5630212E+00 ( 15.321eV) + 0.5574716E+00 ( 15.170eV) + 0.5464737E+00 ( 14.870eV) + 0.5424952E+00 ( 14.762eV) + 0.5423824E+00 ( 14.759eV) + 0.5301110E+00 ( 14.425eV) + 0.5146531E+00 ( 14.005eV) + 0.5058895E+00 ( 13.766eV) + 0.4961670E+00 ( 13.501eV) + 0.4705130E+00 ( 12.803eV) + 0.4648030E+00 ( 12.648eV) + 0.4644590E+00 ( 12.639eV) + 0.4310891E+00 ( 11.731eV) + 0.4245017E+00 ( 11.551eV) + 0.4199978E+00 ( 11.429eV) + 0.4030468E+00 ( 10.968eV) + 0.3889254E+00 ( 10.583eV) + 0.3617964E+00 ( 9.845eV) + 0.3538358E+00 ( 9.628eV) + 0.3411726E+00 ( 9.284eV) + 0.3269503E+00 ( 8.897eV) + 0.3206425E+00 ( 8.725eV) + 0.3201346E+00 ( 8.711eV) + 0.3163471E+00 ( 8.608eV) + 0.2998259E+00 ( 8.159eV) + 0.2736551E+00 ( 7.447eV) + 0.2341396E+00 ( 6.371eV) + 0.2105069E+00 ( 5.728eV) + 0.2033845E+00 ( 5.534eV) + 0.1842588E+00 ( 5.014eV) + 0.1820076E+00 ( 4.953eV) + 0.1660747E+00 ( 4.519eV) + 0.1535513E+00 ( 4.178eV) + -0.5768663E-01 ( -1.570eV) + -0.9296553E-01 ( -2.530eV) + -0.1150773E+00 ( -3.131eV) + -0.1277518E+00 ( -3.476eV) + -0.1368214E+00 ( -3.723eV) + -0.1420893E+00 ( -3.866eV) + -0.1745425E+00 ( -4.750eV) + -0.2272351E+00 ( -6.183eV) + -0.2521595E+00 ( -6.862eV) + -0.2841793E+00 ( -7.733eV) + -0.3116370E+00 ( -8.480eV) + -0.3990174E+00 ( -10.858eV) + + Total PSPW energy : -0.2085177483E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304676E+01 + main loop : 0.144773E+02 + epilogue : 0.372798E-01 + total : 0.175613E+02 + cputime/step: 0.155669E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114514E+00 0.123134E-02 + dot products : 0.283114E+01 0.304423E-01 + geodesic : 0.267528E+01 0.287665E-01 + ffm_dgemm : 0.480767E+00 0.516953E-02 + fmf_dgemm : 0.197929E+01 0.212826E-01 + m_diagonalize : 0.476356E-01 0.512210E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327789E+00 0.352461E-02 + local pseudopotentials : 0.563145E-03 0.605532E-05 + non-local pseudopotentials : 0.357128E+01 0.384008E-01 + hartree potentials : 0.140312E-01 0.150873E-03 + ion-ion interaction : 0.147851E+01 0.158979E-01 + structure factors : 0.114445E+00 0.123060E-02 + phase factors : 0.591278E-04 0.635783E-06 + masking and packing : 0.401999E+00 0.432257E-02 + queue fft : 0.422250E+01 0.454033E-01 + queue fft (serial) : 0.232286E+01 0.249770E-01 + queue fft (message passing): 0.153792E+01 0.165367E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.860 beta= 98.214 gamma= 88.833 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247002 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176362E+03 -0.11477E-06 0.26859E-04 + 20 -0.2085176364E+03 -0.18192E-08 0.72969E-08 + 30 -0.2085176364E+03 -0.83760E-09 0.17865E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176364E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416868629E+02 ( 0.50351E+00/electron) + hartree energy : 0.4602272464E+02 ( 0.95881E+00/electron) + exc-corr energy : -0.5250452508E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020454815E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474582734E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441781826E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270445261E+01 ( -0.68134E-01/electron) + V_Coul (planewave) : 0.9204544928E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788640848E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360981331E+00 + + orbital energies: + 0.7053407E+00 ( 19.193eV) + 0.6102492E+00 ( 16.606eV) + 0.5775030E+00 ( 15.715eV) + 0.5629723E+00 ( 15.319eV) + 0.5574522E+00 ( 15.169eV) + 0.5465213E+00 ( 14.872eV) + 0.5423750E+00 ( 14.759eV) + 0.5422805E+00 ( 14.756eV) + 0.5300499E+00 ( 14.424eV) + 0.5145629E+00 ( 14.002eV) + 0.5058853E+00 ( 13.766eV) + 0.4962021E+00 ( 13.502eV) + 0.4704741E+00 ( 12.802eV) + 0.4647176E+00 ( 12.646eV) + 0.4644299E+00 ( 12.638eV) + 0.4309700E+00 ( 11.727eV) + 0.4244811E+00 ( 11.551eV) + 0.4200018E+00 ( 11.429eV) + 0.4030057E+00 ( 10.966eV) + 0.3888284E+00 ( 10.581eV) + 0.3617773E+00 ( 9.845eV) + 0.3537964E+00 ( 9.627eV) + 0.3412130E+00 ( 9.285eV) + 0.3269001E+00 ( 8.895eV) + 0.3206530E+00 ( 8.725eV) + 0.3201289E+00 ( 8.711eV) + 0.3162757E+00 ( 8.606eV) + 0.2997862E+00 ( 8.158eV) + 0.2736520E+00 ( 7.447eV) + 0.2340871E+00 ( 6.370eV) + 0.2105204E+00 ( 5.729eV) + 0.2033418E+00 ( 5.533eV) + 0.1842823E+00 ( 5.015eV) + 0.1819435E+00 ( 4.951eV) + 0.1659769E+00 ( 4.516eV) + 0.1534140E+00 ( 4.175eV) + -0.5778888E-01 ( -1.573eV) + -0.9300464E-01 ( -2.531eV) + -0.1151081E+00 ( -3.132eV) + -0.1277136E+00 ( -3.475eV) + -0.1369025E+00 ( -3.725eV) + -0.1420815E+00 ( -3.866eV) + -0.1745933E+00 ( -4.751eV) + -0.2272201E+00 ( -6.183eV) + -0.2521941E+00 ( -6.863eV) + -0.2842170E+00 ( -7.734eV) + -0.3118155E+00 ( -8.485eV) + -0.3990694E+00 ( -10.859eV) + + Total PSPW energy : -0.2085176364E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304574E+01 + main loop : 0.817338E+01 + epilogue : 0.370469E-01 + total : 0.112562E+02 + cputime/step: 0.154215E+00 ( 53 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.661817E-01 0.124871E-02 + dot products : 0.155737E+01 0.293843E-01 + geodesic : 0.143976E+01 0.271653E-01 + ffm_dgemm : 0.257663E+00 0.486158E-02 + fmf_dgemm : 0.106352E+01 0.200664E-01 + m_diagonalize : 0.264101E-01 0.498304E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187046E+00 0.352916E-02 + local pseudopotentials : 0.566959E-03 0.106973E-04 + non-local pseudopotentials : 0.202403E+01 0.381893E-01 + hartree potentials : 0.794053E-02 0.149821E-03 + ion-ion interaction : 0.887095E+00 0.167376E-01 + structure factors : 0.663588E-01 0.125205E-02 + phase factors : 0.600815E-04 0.113361E-05 + masking and packing : 0.237129E+00 0.447414E-02 + queue fft : 0.238885E+01 0.450727E-01 + queue fft (serial) : 0.132344E+01 0.249705E-01 + queue fft (message passing): 0.864603E+00 0.163133E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.406 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.865 beta= 98.211 gamma= 88.835 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245550 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085213808E+03 -0.18126E-06 0.17649E-04 + 20 -0.2085213811E+03 -0.34587E-08 0.15189E-07 + 30 -0.2085213811E+03 -0.99844E-09 0.16074E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085213811E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2416595462E+02 ( 0.50346E+00/electron) + hartree energy : 0.4602615135E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5250506749E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020432532E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474673617E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441898621E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3276711343E+01 ( -0.68265E-01/electron) + V_Coul (planewave) : 0.9205230270E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788713628E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361267581E+00 + + orbital energies: + 0.7053372E+00 ( 19.193eV) + 0.6102754E+00 ( 16.607eV) + 0.5775818E+00 ( 15.717eV) + 0.5629683E+00 ( 15.319eV) + 0.5574941E+00 ( 15.170eV) + 0.5465565E+00 ( 14.873eV) + 0.5422559E+00 ( 14.756eV) + 0.5420132E+00 ( 14.749eV) + 0.5298711E+00 ( 14.419eV) + 0.5145937E+00 ( 14.003eV) + 0.5058531E+00 ( 13.765eV) + 0.4962405E+00 ( 13.503eV) + 0.4705052E+00 ( 12.803eV) + 0.4644773E+00 ( 12.639eV) + 0.4644161E+00 ( 12.638eV) + 0.4308489E+00 ( 11.724eV) + 0.4243526E+00 ( 11.547eV) + 0.4200042E+00 ( 11.429eV) + 0.4029893E+00 ( 10.966eV) + 0.3885426E+00 ( 10.573eV) + 0.3616888E+00 ( 9.842eV) + 0.3537284E+00 ( 9.626eV) + 0.3412841E+00 ( 9.287eV) + 0.3269824E+00 ( 8.898eV) + 0.3206233E+00 ( 8.725eV) + 0.3201737E+00 ( 8.712eV) + 0.3161512E+00 ( 8.603eV) + 0.2997727E+00 ( 8.157eV) + 0.2736305E+00 ( 7.446eV) + 0.2340606E+00 ( 6.369eV) + 0.2105447E+00 ( 5.729eV) + 0.2033237E+00 ( 5.533eV) + 0.1843058E+00 ( 5.015eV) + 0.1819471E+00 ( 4.951eV) + 0.1658368E+00 ( 4.513eV) + 0.1533967E+00 ( 4.174eV) + -0.5779008E-01 ( -1.573eV) + -0.9307074E-01 ( -2.533eV) + -0.1150674E+00 ( -3.131eV) + -0.1276788E+00 ( -3.474eV) + -0.1369004E+00 ( -3.725eV) + -0.1420655E+00 ( -3.866eV) + -0.1745670E+00 ( -4.750eV) + -0.2271797E+00 ( -6.182eV) + -0.2521939E+00 ( -6.863eV) + -0.2842095E+00 ( -7.734eV) + -0.3118615E+00 ( -8.486eV) + -0.3990655E+00 ( -10.859eV) + + Total PSPW energy : -0.2085213811E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304743E+01 + main loop : 0.911121E+01 + epilogue : 0.371790E-01 + total : 0.121958E+02 + cputime/step: 0.165658E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.702405E-01 0.127710E-02 + dot products : 0.182199E+01 0.331270E-01 + geodesic : 0.163128E+01 0.296597E-01 + ffm_dgemm : 0.287515E+00 0.522755E-02 + fmf_dgemm : 0.123606E+01 0.224738E-01 + m_diagonalize : 0.290847E-01 0.528812E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193519E+00 0.351853E-02 + local pseudopotentials : 0.576973E-03 0.104904E-04 + non-local pseudopotentials : 0.237400E+01 0.431637E-01 + hartree potentials : 0.887179E-02 0.161305E-03 + ion-ion interaction : 0.887166E+00 0.161303E-01 + structure factors : 0.707850E-01 0.128700E-02 + phase factors : 0.650883E-04 0.118342E-05 + masking and packing : 0.252834E+00 0.459698E-02 + queue fft : 0.259714E+01 0.472207E-01 + queue fft (serial) : 0.137977E+01 0.250867E-01 + queue fft (message passing): 0.992717E+00 0.180494E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995494055224 48.00000000000000 4.5059447764117522E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.860 beta= 98.214 gamma= 88.833 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247002 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176363E+03 -0.15156E-06 0.16888E-04 + 20 -0.2085176366E+03 -0.25472E-08 0.11874E-07 + 30 -0.2085176366E+03 -0.93087E-09 0.77074E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176366E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416868449E+02 ( 0.50351E+00/electron) + hartree energy : 0.4602256895E+02 ( 0.95880E+00/electron) + exc-corr energy : -0.5250451233E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020456310E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474582172E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441778251E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270454323E+01 ( -0.68134E-01/electron) + V_Coul (planewave) : 0.9204513790E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788639114E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360980829E+00 + + orbital energies: + 0.7053453E+00 ( 19.194eV) + 0.6102510E+00 ( 16.606eV) + 0.5775026E+00 ( 15.715eV) + 0.5629719E+00 ( 15.319eV) + 0.5574514E+00 ( 15.169eV) + 0.5465254E+00 ( 14.872eV) + 0.5423754E+00 ( 14.759eV) + 0.5422810E+00 ( 14.756eV) + 0.5300488E+00 ( 14.423eV) + 0.5145637E+00 ( 14.002eV) + 0.5058830E+00 ( 13.766eV) + 0.4962003E+00 ( 13.502eV) + 0.4704756E+00 ( 12.802eV) + 0.4647150E+00 ( 12.646eV) + 0.4644326E+00 ( 12.638eV) + 0.4309664E+00 ( 11.727eV) + 0.4244795E+00 ( 11.551eV) + 0.4200009E+00 ( 11.429eV) + 0.4030086E+00 ( 10.967eV) + 0.3888287E+00 ( 10.581eV) + 0.3617779E+00 ( 9.845eV) + 0.3537970E+00 ( 9.627eV) + 0.3412132E+00 ( 9.285eV) + 0.3268981E+00 ( 8.895eV) + 0.3206520E+00 ( 8.725eV) + 0.3201277E+00 ( 8.711eV) + 0.3162772E+00 ( 8.606eV) + 0.2997866E+00 ( 8.158eV) + 0.2736493E+00 ( 7.446eV) + 0.2340855E+00 ( 6.370eV) + 0.2105222E+00 ( 5.729eV) + 0.2033400E+00 ( 5.533eV) + 0.1842836E+00 ( 5.015eV) + 0.1819457E+00 ( 4.951eV) + 0.1659754E+00 ( 4.516eV) + 0.1534142E+00 ( 4.175eV) + -0.5778983E-01 ( -1.573eV) + -0.9300393E-01 ( -2.531eV) + -0.1151085E+00 ( -3.132eV) + -0.1277123E+00 ( -3.475eV) + -0.1369026E+00 ( -3.725eV) + -0.1420801E+00 ( -3.866eV) + -0.1745956E+00 ( -4.751eV) + -0.2272230E+00 ( -6.183eV) + -0.2521923E+00 ( -6.863eV) + -0.2842162E+00 ( -7.734eV) + -0.3118166E+00 ( -8.485eV) + -0.3990694E+00 ( -10.859eV) + + Total PSPW energy : -0.2085176366E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305821E+01 + main loop : 0.839225E+01 + epilogue : 0.371039E-01 + total : 0.114876E+02 + cputime/step: 0.158344E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.663247E-01 0.125141E-02 + dot products : 0.165101E+01 0.311512E-01 + geodesic : 0.135080E+01 0.254868E-01 + ffm_dgemm : 0.275081E+00 0.519020E-02 + fmf_dgemm : 0.111505E+01 0.210386E-01 + m_diagonalize : 0.279181E-01 0.526757E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186767E+00 0.352391E-02 + local pseudopotentials : 0.552893E-03 0.104319E-04 + non-local pseudopotentials : 0.218746E+01 0.412728E-01 + hartree potentials : 0.821137E-02 0.154932E-03 + ion-ion interaction : 0.887265E+00 0.167409E-01 + structure factors : 0.688593E-01 0.129923E-02 + phase factors : 0.588894E-04 0.111112E-05 + masking and packing : 0.239660E+00 0.452188E-02 + queue fft : 0.244952E+01 0.462174E-01 + queue fft (serial) : 0.132050E+01 0.249151E-01 + queue fft (message passing): 0.914888E+00 0.172620E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:41 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.860 beta= 98.214 gamma= 88.833 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247002 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176370E+03 -0.75904E-09 0.13411E-06 + 20 -0.2085176370E+03 -0.52782E-09 0.42119E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176370E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416873801E+02 ( 0.50352E+00/electron) + hartree energy : 0.4602231503E+02 ( 0.95880E+00/electron) + exc-corr energy : -0.5250448679E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020459299E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474580726E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441772090E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270398980E+01 ( -0.68133E-01/electron) + V_Coul (planewave) : 0.9204463007E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788635668E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8360975592E+00 + + orbital energies: + 0.7053501E+00 ( 19.194eV) + 0.6102537E+00 ( 16.606eV) + 0.5775035E+00 ( 15.715eV) + 0.5629700E+00 ( 15.319eV) + 0.5574486E+00 ( 15.169eV) + 0.5465321E+00 ( 14.872eV) + 0.5423762E+00 ( 14.759eV) + 0.5422827E+00 ( 14.756eV) + 0.5300485E+00 ( 14.423eV) + 0.5145656E+00 ( 14.002eV) + 0.5058796E+00 ( 13.766eV) + 0.4961973E+00 ( 13.502eV) + 0.4704782E+00 ( 12.802eV) + 0.4647113E+00 ( 12.646eV) + 0.4644385E+00 ( 12.638eV) + 0.4309603E+00 ( 11.727eV) + 0.4244774E+00 ( 11.551eV) + 0.4199996E+00 ( 11.429eV) + 0.4030134E+00 ( 10.967eV) + 0.3888306E+00 ( 10.581eV) + 0.3617802E+00 ( 9.845eV) + 0.3537995E+00 ( 9.627eV) + 0.3412147E+00 ( 9.285eV) + 0.3268940E+00 ( 8.895eV) + 0.3206514E+00 ( 8.725eV) + 0.3201258E+00 ( 8.711eV) + 0.3162806E+00 ( 8.607eV) + 0.2997885E+00 ( 8.158eV) + 0.2736439E+00 ( 7.446eV) + 0.2340813E+00 ( 6.370eV) + 0.2105268E+00 ( 5.729eV) + 0.2033381E+00 ( 5.533eV) + 0.1842852E+00 ( 5.015eV) + 0.1819511E+00 ( 4.951eV) + 0.1659745E+00 ( 4.516eV) + 0.1534183E+00 ( 4.175eV) + -0.5778776E-01 ( -1.572eV) + -0.9300447E-01 ( -2.531eV) + -0.1151076E+00 ( -3.132eV) + -0.1277106E+00 ( -3.475eV) + -0.1369014E+00 ( -3.725eV) + -0.1420780E+00 ( -3.866eV) + -0.1745977E+00 ( -4.751eV) + -0.2272283E+00 ( -6.183eV) + -0.2521894E+00 ( -6.862eV) + -0.2842133E+00 ( -7.734eV) + -0.3118157E+00 ( -8.485eV) + -0.3990678E+00 ( -10.859eV) + + Total PSPW energy : -0.2085176370E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224650E+00 + main loop : 0.463364E+01 + epilogue : 0.374081E-01 + total : 0.489570E+01 + cputime/step: 0.178217E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.346198E-01 0.133153E-02 + dot products : 0.938424E+00 0.360932E-01 + geodesic : 0.705356E+00 0.271291E-01 + ffm_dgemm : 0.137255E+00 0.527906E-02 + fmf_dgemm : 0.550302E+00 0.211655E-01 + m_diagonalize : 0.135334E-01 0.520514E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.915730E-01 0.352204E-02 + local pseudopotentials : 0.556946E-03 0.214210E-04 + non-local pseudopotentials : 0.123200E+01 0.473848E-01 + hartree potentials : 0.437832E-02 0.168397E-03 + ion-ion interaction : 0.591521E+00 0.227508E-01 + structure factors : 0.420675E-01 0.161798E-02 + phase factors : 0.567436E-04 0.218245E-05 + masking and packing : 0.131447E+00 0.505566E-02 + queue fft : 0.125849E+01 0.484036E-01 + queue fft (serial) : 0.653749E+00 0.251442E-01 + queue fft (message passing): 0.493219E+00 0.189700E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:46 2011 <<< +warning: line search wanted E= -208.521499 found E= -208.517748 Giving up search, set alpha= 0.01 + + -------- + Step 133 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.96562140 5.49182586 3.03357339 + 2 Si 14.0000 4.35155557 6.30941135 6.58340622 + 3 Si 14.0000 1.96201782 9.99800682 3.34100812 + 4 Si 14.0000 3.35515914 1.80323038 6.27597149 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.22163572 9.14296113 8.74478902 + 7 Mg 12.0000 4.09554124 2.65827608 0.87219060 + 8 O 8.0000 0.09422568 8.30876827 1.64960275 + 9 O 8.0000 5.22295128 3.49246894 7.96737686 + 10 O 8.0000 3.44672855 7.26400881 3.47867180 + 11 O 8.0000 1.87044842 4.53722840 6.13830781 + 12 O 8.0000 0.55740950 5.82445900 9.54129805 + 13 O 8.0000 4.75976746 5.97677821 0.07568157 + 14 O 8.0000 1.26312513 2.11400283 2.34218838 + 15 O 8.0000 4.05405183 9.68723438 7.27479124 + 16 O 8.0000 4.59219980 11.31213797 3.58762742 + 17 O 8.0000 0.72497716 0.48909924 6.02935220 + 18 O 8.0000 0.11842170 7.69763113 5.63488347 + 19 O 8.0000 5.19875527 4.10360608 3.98209615 + 20 H 1.0000 5.59196794 9.23562843 4.86462314 + 21 H 1.0000 -0.27479097 2.56560878 4.75235647 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.861 beta= 98.213 gamma= 88.834 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.137 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.703 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.861 beta= 98.213 gamma= 88.834 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246639 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085176173E+03 -0.32803E-08 0.86639E-06 + 20 -0.2085176174E+03 -0.99710E-09 0.86814E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085176174E+03 ( -0.99294E+01/ion) + total orbital energy: 0.2416801229E+02 ( 0.50350E+00/electron) + hartree energy : 0.4602256616E+02 ( 0.95880E+00/electron) + exc-corr energy : -0.5250445651E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020449250E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474578727E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441782930E+03 ( -0.30037E+01/electron) + V_nl (planewave) : -0.3270381710E+01 ( -0.68133E-01/electron) + V_Coul (planewave) : 0.9204513232E+02 ( 0.19176E+01/electron) + V_xc. (planewave) : -0.6788631802E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8361022586E+00 + + orbital energies: + 0.7053466E+00 ( 19.194eV) + 0.6102472E+00 ( 16.606eV) + 0.5774840E+00 ( 15.714eV) + 0.5629643E+00 ( 15.319eV) + 0.5574493E+00 ( 15.169eV) + 0.5465294E+00 ( 14.872eV) + 0.5423549E+00 ( 14.758eV) + 0.5422635E+00 ( 14.756eV) + 0.5300393E+00 ( 14.423eV) + 0.5145477E+00 ( 14.002eV) + 0.5058844E+00 ( 13.766eV) + 0.4962078E+00 ( 13.503eV) + 0.4704676E+00 ( 12.802eV) + 0.4647030E+00 ( 12.645eV) + 0.4644247E+00 ( 12.638eV) + 0.4309500E+00 ( 11.727eV) + 0.4244771E+00 ( 11.551eV) + 0.4200024E+00 ( 11.429eV) + 0.4029991E+00 ( 10.966eV) + 0.3888120E+00 ( 10.580eV) + 0.3617739E+00 ( 9.844eV) + 0.3537895E+00 ( 9.627eV) + 0.3412195E+00 ( 9.285eV) + 0.3268918E+00 ( 8.895eV) + 0.3206544E+00 ( 8.726eV) + 0.3201278E+00 ( 8.711eV) + 0.3162637E+00 ( 8.606eV) + 0.2997793E+00 ( 8.157eV) + 0.2736513E+00 ( 7.446eV) + 0.2340783E+00 ( 6.370eV) + 0.2105222E+00 ( 5.729eV) + 0.2033342E+00 ( 5.533eV) + 0.1842862E+00 ( 5.015eV) + 0.1819323E+00 ( 4.951eV) + 0.1659601E+00 ( 4.516eV) + 0.1533905E+00 ( 4.174eV) + -0.5780647E-01 ( -1.573eV) + -0.9301066E-01 ( -2.531eV) + -0.1151138E+00 ( -3.132eV) + -0.1277071E+00 ( -3.475eV) + -0.1369166E+00 ( -3.726eV) + -0.1420801E+00 ( -3.866eV) + -0.1746024E+00 ( -4.751eV) + -0.2272179E+00 ( -6.183eV) + -0.2522000E+00 ( -6.863eV) + -0.2842237E+00 ( -7.734eV) + -0.3118458E+00 ( -8.486eV) + -0.3990786E+00 ( -10.860eV) + + Total PSPW energy : -0.2085176174E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00417 0.00109 0.00126 ) + 2 Si ( 0.00417 -0.00109 -0.00126 ) + 3 Si ( 0.00188 -0.00057 0.00095 ) + 4 Si ( -0.00188 0.00057 -0.00095 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00191 -0.00070 -0.00292 ) + 7 Mg ( 0.00191 0.00070 0.00292 ) + 8 O ( 0.00309 -0.00796 -0.00129 ) + 9 O ( -0.00309 0.00796 0.00129 ) + 10 O ( 0.00176 0.00332 -0.00907 ) + 11 O ( -0.00176 -0.00332 0.00907 ) + 12 O ( -0.00392 -0.00717 0.00820 ) + 13 O ( 0.00392 0.00717 -0.00820 ) + 14 O ( -0.00274 0.00532 0.00018 ) + 15 O ( 0.00274 -0.00532 -0.00018 ) + 16 O ( -0.00008 0.00569 -0.00639 ) + 17 O ( 0.00008 -0.00569 0.00639 ) + 18 O ( -0.00684 -0.00415 -0.00007 ) + 19 O ( 0.00684 0.00415 0.00007 ) + 20 H ( -0.00133 0.00188 0.00009 ) + 21 H ( 0.00133 -0.00188 -0.00009 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.322815E-01 + |F|/nion = 0.153721E-02 + max|Fatom|= 0.115766E-01 ( 0.595eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00005 -0.00473 0.00424 ) + ( -0.01064 0.00486 -0.01618 ) + ( 0.00573 -0.01417 -0.00164 ) + =================================================== + |S| = 0.25987E-01 + pressure = 0.109E-02 au + = 0.320E+00 Mbar + = 0.320E+02 GPa + = 0.316E+06 atm + + + dE/da = -0.00016 + dE/db = 0.00486 + dE/dc = -0.00340 + dE/dalpha = 0.15693 + dE/dbeta = -0.03862 + dE/dgamma = 0.07450 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304315E+01 + main loop : 0.969828E+01 + epilogue : 0.374432E-01 + total : 0.127789E+02 + cputime/step: 0.312848E+00 ( 31 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.670190E-01 0.216190E-02 + dot products : 0.121159E+01 0.390836E-01 + geodesic : 0.839233E+00 0.270720E-01 + ffm_dgemm : 0.157021E+00 0.506519E-02 + fmf_dgemm : 0.636706E+00 0.205389E-01 + m_diagonalize : 0.164590E-01 0.530935E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109300E+00 0.352580E-02 + local pseudopotentials : 0.425291E-02 0.137191E-03 + non-local pseudopotentials : 0.162676E+01 0.524762E-01 + hartree potentials : 0.494289E-02 0.159448E-03 + ion-ion interaction : 0.153996E+01 0.496760E-01 + structure factors : 0.593474E-01 0.191443E-02 + phase factors : 0.631809E-04 0.203809E-05 + masking and packing : 0.161236E+00 0.520116E-02 + queue fft : 0.143830E+01 0.463968E-01 + queue fft (serial) : 0.775105E+00 0.250034E-01 + queue fft (message passing): 0.536689E+00 0.173126E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 133 -208.51761735 3.8D-03 0.15693 0.04336 0.00001 0.00006 9883.2 + ok ok + + Forcing step in negative mode 1 eval=-6.6D+00 grad=-5.7D-03 step= 9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995260585717 48.00000000000001 4.7394142832501984E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.964 0.000 > + a3=< -1.415 0.712 9.615 > + reciprocal: b1=< 0.934 0.000 0.138 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.964 c= 9.745 + alpha= 85.809 beta= 98.258 gamma= 88.769 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64244980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085018651E+03 -0.97402E-03 0.21887E+00 + 20 -0.2085037303E+03 -0.16277E-04 0.64233E-04 + 30 -0.2085037655E+03 -0.49256E-06 0.13978E-05 + 40 -0.2085037667E+03 -0.17795E-07 0.38331E-07 + 50 -0.2085037667E+03 -0.10938E-08 0.13045E-08 + 60 -0.2085037667E+03 -0.85635E-09 0.34441E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085037667E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2425144268E+02 ( 0.50524E+00/electron) + hartree energy : 0.4622229663E+02 ( 0.96296E+00/electron) + exc-corr energy : -0.5248880124E+02 ( -0.10935E+01/electron) + ion-ion energy : -0.2019113037E+03 ( -0.96148E+01/ion) + + kinetic (planewave) : 0.1473944201E+03 ( 0.30707E+01/electron) + V_local (planewave) : -0.1444883486E+03 ( -0.30102E+01/electron) + V_nl (planewave) : -0.3232029957E+01 ( -0.67334E-01/electron) + V_Coul (planewave) : 0.9244459325E+02 ( 0.19259E+01/electron) + V_xc. (planewave) : -0.6786719216E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8354656665E+00 + + orbital energies: + 0.7002277E+00 ( 19.054eV) + 0.6060318E+00 ( 16.491eV) + 0.5842964E+00 ( 15.900eV) + 0.5652145E+00 ( 15.380eV) + 0.5604849E+00 ( 15.252eV) + 0.5518251E+00 ( 15.016eV) + 0.5479178E+00 ( 14.910eV) + 0.5357855E+00 ( 14.580eV) + 0.5323492E+00 ( 14.486eV) + 0.5169319E+00 ( 14.067eV) + 0.5046800E+00 ( 13.733eV) + 0.4903032E+00 ( 13.342eV) + 0.4755850E+00 ( 12.941eV) + 0.4700139E+00 ( 12.790eV) + 0.4585435E+00 ( 12.478eV) + 0.4366592E+00 ( 11.882eV) + 0.4250885E+00 ( 11.567eV) + 0.4176630E+00 ( 11.365eV) + 0.4041714E+00 ( 10.998eV) + 0.3933022E+00 ( 10.702eV) + 0.3614388E+00 ( 9.835eV) + 0.3570859E+00 ( 9.717eV) + 0.3349850E+00 ( 9.115eV) + 0.3302272E+00 ( 8.986eV) + 0.3209110E+00 ( 8.733eV) + 0.3171881E+00 ( 8.631eV) + 0.3151539E+00 ( 8.576eV) + 0.3002435E+00 ( 8.170eV) + 0.2718191E+00 ( 7.397eV) + 0.2365709E+00 ( 6.437eV) + 0.2078590E+00 ( 5.656eV) + 0.2046140E+00 ( 5.568eV) + 0.1833896E+00 ( 4.990eV) + 0.1792423E+00 ( 4.877eV) + 0.1723696E+00 ( 4.690eV) + 0.1622459E+00 ( 4.415eV) + -0.5122652E-01 ( -1.394eV) + -0.9205501E-01 ( -2.505eV) + -0.1140354E+00 ( -3.103eV) + -0.1329693E+00 ( -3.618eV) + -0.1342882E+00 ( -3.654eV) + -0.1475724E+00 ( -4.016eV) + -0.1721160E+00 ( -4.684eV) + -0.2298481E+00 ( -6.255eV) + -0.2515344E+00 ( -6.845eV) + -0.2832924E+00 ( -7.709eV) + -0.3007108E+00 ( -8.183eV) + -0.3970487E+00 ( -10.804eV) + + Total PSPW energy : -0.2085037667E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305891E+01 + main loop : 0.189047E+02 + epilogue : 0.364430E-01 + total : 0.220001E+02 + cputime/step: 0.162972E+00 ( 116 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.144546E+00 0.124608E-02 + dot products : 0.381599E+01 0.328965E-01 + geodesic : 0.370417E+01 0.319325E-01 + ffm_dgemm : 0.612750E+00 0.528232E-02 + fmf_dgemm : 0.262812E+01 0.226562E-01 + m_diagonalize : 0.600514E-01 0.517685E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.411183E+00 0.354468E-02 + local pseudopotentials : 0.566006E-03 0.487936E-05 + non-local pseudopotentials : 0.476483E+01 0.410762E-01 + hartree potentials : 0.191419E-01 0.165016E-03 + ion-ion interaction : 0.178392E+01 0.153786E-01 + structure factors : 0.144418E+00 0.124498E-02 + phase factors : 0.650883E-04 0.561106E-06 + masking and packing : 0.511393E+00 0.440856E-02 + queue fft : 0.542817E+01 0.467946E-01 + queue fft (serial) : 0.292485E+01 0.252142E-01 + queue fft (message passing): 0.203790E+01 0.175681E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:21 2011 <<< + Line search: + step= 0.50 grad=-1.5D-02 hess= 8.6D-02 energy= -208.503767 mode=bracket + new step= 0.09 predicted energy= -208.518298 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.138 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.408 0.705 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.852 beta= 98.221 gamma= 88.822 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246334 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085172654E+03 -0.66302E-03 0.14850E+00 + 20 -0.2085185420E+03 -0.10240E-04 0.42033E-04 + 30 -0.2085185634E+03 -0.29600E-06 0.62870E-06 + 40 -0.2085185641E+03 -0.10008E-07 0.14650E-07 + 50 -0.2085185641E+03 -0.86413E-09 0.45211E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085185641E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2418223308E+02 ( 0.50380E+00/electron) + hartree energy : 0.4604992537E+02 ( 0.95937E+00/electron) + exc-corr energy : -0.5250144907E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020320572E+03 ( -0.96206E+01/ion) + + kinetic (planewave) : 0.1474467783E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442154766E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3266285075E+01 ( -0.68048E-01/electron) + V_Coul (planewave) : 0.9209985073E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788263437E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359934795E+00 + + orbital energies: + 0.7044718E+00 ( 19.170eV) + 0.6094175E+00 ( 16.583eV) + 0.5785121E+00 ( 15.742eV) + 0.5631606E+00 ( 15.324eV) + 0.5574352E+00 ( 15.169eV) + 0.5446437E+00 ( 14.821eV) + 0.5439789E+00 ( 14.803eV) + 0.5433092E+00 ( 14.784eV) + 0.5303053E+00 ( 14.430eV) + 0.5149878E+00 ( 14.014eV) + 0.5056035E+00 ( 13.758eV) + 0.4952379E+00 ( 13.476eV) + 0.4707880E+00 ( 12.811eV) + 0.4656931E+00 ( 12.672eV) + 0.4638400E+00 ( 12.622eV) + 0.4321564E+00 ( 11.760eV) + 0.4241080E+00 ( 11.541eV) + 0.4194906E+00 ( 11.415eV) + 0.4032275E+00 ( 10.972eV) + 0.3899905E+00 ( 10.612eV) + 0.3617046E+00 ( 9.843eV) + 0.3543821E+00 ( 9.643eV) + 0.3399823E+00 ( 9.251eV) + 0.3271666E+00 ( 8.903eV) + 0.3203502E+00 ( 8.717eV) + 0.3199123E+00 ( 8.705eV) + 0.3166582E+00 ( 8.617eV) + 0.3000130E+00 ( 8.164eV) + 0.2732797E+00 ( 7.436eV) + 0.2344896E+00 ( 6.381eV) + 0.2098636E+00 ( 5.711eV) + 0.2035066E+00 ( 5.538eV) + 0.1832813E+00 ( 4.987eV) + 0.1821586E+00 ( 4.957eV) + 0.1673288E+00 ( 4.553eV) + 0.1552931E+00 ( 4.226eV) + -0.5664504E-01 ( -1.541eV) + -0.9288181E-01 ( -2.527eV) + -0.1151742E+00 ( -3.134eV) + -0.1289882E+00 ( -3.510eV) + -0.1362431E+00 ( -3.707eV) + -0.1425936E+00 ( -3.880eV) + -0.1741309E+00 ( -4.738eV) + -0.2276506E+00 ( -6.195eV) + -0.2522318E+00 ( -6.864eV) + -0.2840386E+00 ( -7.729eV) + -0.3094754E+00 ( -8.421eV) + -0.3985583E+00 ( -10.845eV) + + Total PSPW energy : -0.2085185641E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306306E+01 + main loop : 0.170545E+02 + epilogue : 0.381298E-01 + total : 0.201557E+02 + cputime/step: 0.157912E+00 ( 108 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.134164E+00 0.124226E-02 + dot products : 0.347431E+01 0.321696E-01 + geodesic : 0.338154E+01 0.313105E-01 + ffm_dgemm : 0.572403E+00 0.530003E-02 + fmf_dgemm : 0.236306E+01 0.218802E-01 + m_diagonalize : 0.568361E-01 0.526260E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.382658E+00 0.354313E-02 + local pseudopotentials : 0.575066E-03 0.532468E-05 + non-local pseudopotentials : 0.419118E+01 0.388073E-01 + hartree potentials : 0.168478E-01 0.155999E-03 + ion-ion interaction : 0.148829E+01 0.137805E-01 + structure factors : 0.124110E+00 0.114917E-02 + phase factors : 0.629425E-04 0.582801E-06 + masking and packing : 0.479132E+00 0.443640E-02 + queue fft : 0.500336E+01 0.463274E-01 + queue fft (serial) : 0.272641E+01 0.252445E-01 + queue fft (message passing): 0.184702E+01 0.171020E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:41 2011 <<< + + -------- + Step 134 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95920061 5.49334740 3.04405491 + 2 Si 14.0000 4.35645667 6.31131834 6.57259343 + 3 Si 14.0000 1.96472664 9.99372511 3.33905320 + 4 Si 14.0000 3.35093064 1.81094063 6.27759514 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21602196 9.13940751 8.73681452 + 7 Mg 12.0000 4.09963532 2.66525824 0.87983382 + 8 O 8.0000 0.09848702 8.30477096 1.64407842 + 9 O 8.0000 5.21717026 3.49989478 7.97256992 + 10 O 8.0000 3.45387227 7.26308725 3.45736862 + 11 O 8.0000 1.86178501 4.54157849 6.15927972 + 12 O 8.0000 0.54899551 5.82077584 9.55421544 + 13 O 8.0000 4.76666178 5.98388991 0.06243290 + 14 O 8.0000 1.26000465 2.12687855 2.34512966 + 15 O 8.0000 4.05565264 9.67778719 7.27151868 + 16 O 8.0000 4.58782257 11.31544093 3.58699199 + 17 O 8.0000 0.72783472 0.48922481 6.02965635 + 18 O 8.0000 0.11662358 7.69813516 5.62692980 + 19 O 8.0000 5.19903370 4.10653058 3.98971854 + 20 H 1.0000 5.58524486 9.26133007 4.86100960 + 21 H 1.0000 -0.26958758 2.54333567 4.75563874 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.138 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.408 0.705 9.617 > + a= 6.725 b= 10.962 c= 9.745 + alpha= 85.852 beta= 98.221 gamma= 88.822 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:41 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.138 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.408 0.705 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.852 beta= 98.221 gamma= 88.822 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64246334 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085185641E+03 -0.36636E-09 0.34540E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085185641E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2418223318E+02 ( 0.50380E+00/electron) + hartree energy : 0.4604992547E+02 ( 0.95937E+00/electron) + exc-corr energy : -0.5250144909E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020320572E+03 ( -0.96206E+01/ion) + + kinetic (planewave) : 0.1474467789E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442154767E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3266285559E+01 ( -0.68048E-01/electron) + V_Coul (planewave) : 0.9209985093E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788263439E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359934795E+00 + + orbital energies: + 0.7044718E+00 ( 19.170eV) + 0.6094175E+00 ( 16.583eV) + 0.5785121E+00 ( 15.742eV) + 0.5631606E+00 ( 15.324eV) + 0.5574352E+00 ( 15.169eV) + 0.5446437E+00 ( 14.821eV) + 0.5439789E+00 ( 14.803eV) + 0.5433092E+00 ( 14.784eV) + 0.5303054E+00 ( 14.430eV) + 0.5149878E+00 ( 14.014eV) + 0.5056035E+00 ( 13.758eV) + 0.4952379E+00 ( 13.476eV) + 0.4707880E+00 ( 12.811eV) + 0.4656931E+00 ( 12.672eV) + 0.4638400E+00 ( 12.622eV) + 0.4321564E+00 ( 11.760eV) + 0.4241080E+00 ( 11.541eV) + 0.4194906E+00 ( 11.415eV) + 0.4032275E+00 ( 10.972eV) + 0.3899905E+00 ( 10.612eV) + 0.3617046E+00 ( 9.843eV) + 0.3543821E+00 ( 9.643eV) + 0.3399823E+00 ( 9.251eV) + 0.3271666E+00 ( 8.903eV) + 0.3203502E+00 ( 8.717eV) + 0.3199123E+00 ( 8.705eV) + 0.3166582E+00 ( 8.617eV) + 0.3000130E+00 ( 8.164eV) + 0.2732797E+00 ( 7.436eV) + 0.2344896E+00 ( 6.381eV) + 0.2098636E+00 ( 5.711eV) + 0.2035066E+00 ( 5.538eV) + 0.1832813E+00 ( 4.987eV) + 0.1821586E+00 ( 4.957eV) + 0.1673288E+00 ( 4.553eV) + 0.1552932E+00 ( 4.226eV) + -0.5664500E-01 ( -1.541eV) + -0.9288181E-01 ( -2.527eV) + -0.1151742E+00 ( -3.134eV) + -0.1289882E+00 ( -3.510eV) + -0.1362431E+00 ( -3.707eV) + -0.1425936E+00 ( -3.880eV) + -0.1741309E+00 ( -4.738eV) + -0.2276506E+00 ( -6.195eV) + -0.2522318E+00 ( -6.864eV) + -0.2840386E+00 ( -7.729eV) + -0.3094754E+00 ( -8.421eV) + -0.3985583E+00 ( -10.845eV) + + Total PSPW energy : -0.2085185641E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00110 0.00223 -0.00072 ) + 2 Si ( 0.00110 -0.00223 0.00072 ) + 3 Si ( 0.00057 -0.00133 -0.00012 ) + 4 Si ( -0.00057 0.00133 0.00012 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00158 -0.00138 -0.00229 ) + 7 Mg ( 0.00158 0.00138 0.00229 ) + 8 O ( 0.00187 -0.00234 -0.00003 ) + 9 O ( -0.00187 0.00234 0.00003 ) + 10 O ( 0.00311 0.00108 -0.00381 ) + 11 O ( -0.00311 -0.00108 0.00381 ) + 12 O ( -0.00224 -0.00248 0.00234 ) + 13 O ( 0.00224 0.00248 -0.00234 ) + 14 O ( -0.00093 0.00044 0.00176 ) + 15 O ( 0.00093 -0.00044 -0.00176 ) + 16 O ( 0.00269 0.00338 -0.00486 ) + 17 O ( -0.00269 -0.00338 0.00486 ) + 18 O ( -0.00438 -0.00044 0.00146 ) + 19 O ( 0.00438 0.00044 -0.00146 ) + 20 H ( -0.00144 0.00032 -0.00013 ) + 21 H ( 0.00144 -0.00032 0.00013 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.167079E-01 + |F|/nion = 0.795616E-03 + max|Fatom|= 0.650520E-02 ( 0.335eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00013 -0.00432 0.00452 ) + ( -0.01005 0.00538 -0.01661 ) + ( 0.00621 -0.01457 -0.00127 ) + =================================================== + |S| = 0.26410E-01 + pressure = 0.133E-02 au + = 0.391E+00 Mbar + = 0.391E+02 GPa + = 0.386E+06 atm + + + dE/da = -0.00033 + dE/db = 0.00538 + dE/dc = -0.00311 + dE/dalpha = 0.16141 + dE/dbeta = -0.04186 + dE/dgamma = 0.07075 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224624E+00 + main loop : 0.554849E+01 + epilogue : 0.378659E-01 + total : 0.581098E+01 + cputime/step: 0.138712E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.346735E-01 0.866836E-02 + dot products : 0.337229E+00 0.843073E-01 + geodesic : 0.438292E-01 0.109573E-01 + ffm_dgemm : 0.134969E-01 0.337422E-02 + fmf_dgemm : 0.400593E-01 0.100148E-01 + m_diagonalize : 0.251389E-02 0.628471E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141819E-01 0.354546E-02 + local pseudopotentials : 0.436711E-02 0.109178E-02 + non-local pseudopotentials : 0.541037E+00 0.135259E+00 + hartree potentials : 0.665903E-03 0.166476E-03 + ion-ion interaction : 0.124901E+01 0.312252E+00 + structure factors : 0.311768E-01 0.779420E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.442595E-01 0.110649E-01 + queue fft : 0.180901E+00 0.452253E-01 + queue fft (serial) : 0.100720E+00 0.251799E-01 + queue fft (message passing): 0.647445E-01 0.161861E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 134 -208.51856415 -9.5D-04 0.16141 0.02875 0.00078 0.00220 9931.1 + ok + + Forcing step in negative mode 1 eval=-6.9D+00 grad= 5.6D-03 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995275973979 48.00000000000000 4.7240260208525342E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.953 0.000 > + a3=< -1.418 0.714 9.615 > + reciprocal: b1=< 0.934 0.000 0.138 > + b2=< -0.012 0.574 -0.044 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.953 c= 9.745 + alpha= 85.796 beta= 98.272 gamma= 88.756 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287236 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085091714E+03 -0.11201E-04 0.23328E-02 + 20 -0.2085091929E+03 -0.18932E-06 0.67160E-06 + 30 -0.2085091933E+03 -0.58733E-08 0.10033E-07 + 40 -0.2085091933E+03 -0.87972E-09 0.25710E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085091933E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2424080325E+02 ( 0.50502E+00/electron) + hartree energy : 0.4604614451E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5250713727E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020866690E+03 ( -0.96232E+01/ion) + + kinetic (planewave) : 0.1474657852E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441639616E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3263355202E+01 ( -0.67987E-01/electron) + V_Coul (planewave) : 0.9209228902E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788995421E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356174402E+00 + + orbital energies: + 0.7046955E+00 ( 19.176eV) + 0.6095646E+00 ( 16.587eV) + 0.5796518E+00 ( 15.773eV) + 0.5641615E+00 ( 15.352eV) + 0.5588047E+00 ( 15.206eV) + 0.5456509E+00 ( 14.848eV) + 0.5445631E+00 ( 14.818eV) + 0.5445587E+00 ( 14.818eV) + 0.5311192E+00 ( 14.453eV) + 0.5159782E+00 ( 14.041eV) + 0.5058398E+00 ( 13.765eV) + 0.4951107E+00 ( 13.473eV) + 0.4715305E+00 ( 12.831eV) + 0.4667229E+00 ( 12.700eV) + 0.4640951E+00 ( 12.629eV) + 0.4335360E+00 ( 11.797eV) + 0.4249436E+00 ( 11.563eV) + 0.4201074E+00 ( 11.432eV) + 0.4039894E+00 ( 10.993eV) + 0.3907727E+00 ( 10.634eV) + 0.3622061E+00 ( 9.856eV) + 0.3549653E+00 ( 9.659eV) + 0.3399291E+00 ( 9.250eV) + 0.3279667E+00 ( 8.924eV) + 0.3207671E+00 ( 8.729eV) + 0.3199616E+00 ( 8.707eV) + 0.3171865E+00 ( 8.631eV) + 0.3006874E+00 ( 8.182eV) + 0.2738698E+00 ( 7.452eV) + 0.2350851E+00 ( 6.397eV) + 0.2097501E+00 ( 5.708eV) + 0.2040838E+00 ( 5.553eV) + 0.1831774E+00 ( 4.985eV) + 0.1828098E+00 ( 4.975eV) + 0.1682177E+00 ( 4.577eV) + 0.1565623E+00 ( 4.260eV) + -0.5561867E-01 ( -1.513eV) + -0.9240913E-01 ( -2.515eV) + -0.1147791E+00 ( -3.123eV) + -0.1291877E+00 ( -3.515eV) + -0.1353526E+00 ( -3.683eV) + -0.1425436E+00 ( -3.879eV) + -0.1735058E+00 ( -4.721eV) + -0.2276108E+00 ( -6.194eV) + -0.2516457E+00 ( -6.848eV) + -0.2837343E+00 ( -7.721eV) + -0.3077228E+00 ( -8.374eV) + -0.3981103E+00 ( -10.833eV) + + Total PSPW energy : -0.2085091933E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307446E+01 + main loop : 0.136880E+02 + epilogue : 0.375800E-01 + total : 0.168001E+02 + cputime/step: 0.164916E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104627E+00 0.126057E-02 + dot products : 0.288251E+01 0.347291E-01 + geodesic : 0.240080E+01 0.289253E-01 + ffm_dgemm : 0.441538E+00 0.531974E-02 + fmf_dgemm : 0.188481E+01 0.227086E-01 + m_diagonalize : 0.436518E-01 0.525926E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.293988E+00 0.354202E-02 + local pseudopotentials : 0.574112E-03 0.691701E-05 + non-local pseudopotentials : 0.373415E+01 0.449897E-01 + hartree potentials : 0.136325E-01 0.164247E-03 + ion-ion interaction : 0.119056E+01 0.143441E-01 + structure factors : 0.102551E+00 0.123556E-02 + phase factors : 0.700951E-04 0.844519E-06 + masking and packing : 0.381315E+00 0.459416E-02 + queue fft : 0.397589E+01 0.479023E-01 + queue fft (serial) : 0.210079E+01 0.253107E-01 + queue fft (message passing): 0.153167E+01 0.184539E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:03 2011 <<< + Line search: + step= 0.90 grad=-7.1D-04 hess= 1.2D-02 energy= -208.509193 mode=bracket + new step= 0.03 predicted energy= -208.518574 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.139 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.409 0.705 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.850 beta= 98.223 gamma= 88.820 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247631 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085185615E+03 -0.11542E-04 0.21878E-02 + 20 -0.2085185837E+03 -0.19148E-06 0.68823E-06 + 30 -0.2085185841E+03 -0.58502E-08 0.97634E-08 + 40 -0.2085185841E+03 -0.70008E-09 0.25358E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085185841E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2418403270E+02 ( 0.50383E+00/electron) + hartree energy : 0.4605006753E+02 ( 0.95938E+00/electron) + exc-corr energy : -0.5250168864E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020338061E+03 ( -0.96207E+01/ion) + + kinetic (planewave) : 0.1474481069E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442147016E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3266562285E+01 ( -0.68053E-01/electron) + V_Coul (planewave) : 0.9210013506E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6788294540E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359827521E+00 + + orbital energies: + 0.7044776E+00 ( 19.170eV) + 0.6094258E+00 ( 16.583eV) + 0.5785526E+00 ( 15.743eV) + 0.5631844E+00 ( 15.325eV) + 0.5574527E+00 ( 15.169eV) + 0.5446500E+00 ( 14.821eV) + 0.5440165E+00 ( 14.804eV) + 0.5433434E+00 ( 14.785eV) + 0.5303328E+00 ( 14.431eV) + 0.5150212E+00 ( 14.015eV) + 0.5056140E+00 ( 13.759eV) + 0.4952378E+00 ( 13.476eV) + 0.4708139E+00 ( 12.812eV) + 0.4657258E+00 ( 12.673eV) + 0.4638506E+00 ( 12.622eV) + 0.4321971E+00 ( 11.761eV) + 0.4241235E+00 ( 11.541eV) + 0.4194989E+00 ( 11.415eV) + 0.4032495E+00 ( 10.973eV) + 0.3900165E+00 ( 10.613eV) + 0.3617174E+00 ( 9.843eV) + 0.3543956E+00 ( 9.644eV) + 0.3399821E+00 ( 9.251eV) + 0.3271895E+00 ( 8.903eV) + 0.3203562E+00 ( 8.717eV) + 0.3199148E+00 ( 8.705eV) + 0.3166776E+00 ( 8.617eV) + 0.3000356E+00 ( 8.164eV) + 0.2732926E+00 ( 7.437eV) + 0.2345080E+00 ( 6.381eV) + 0.2098622E+00 ( 5.711eV) + 0.2035265E+00 ( 5.538eV) + 0.1832794E+00 ( 4.987eV) + 0.1821811E+00 ( 4.957eV) + 0.1673563E+00 ( 4.554eV) + 0.1553384E+00 ( 4.227eV) + -0.5660916E-01 ( -1.540eV) + -0.9286569E-01 ( -2.527eV) + -0.1151587E+00 ( -3.134eV) + -0.1289921E+00 ( -3.510eV) + -0.1362123E+00 ( -3.707eV) + -0.1425901E+00 ( -3.880eV) + -0.1741087E+00 ( -4.738eV) + -0.2276476E+00 ( -6.195eV) + -0.2522117E+00 ( -6.863eV) + -0.2840279E+00 ( -7.729eV) + -0.3094156E+00 ( -8.420eV) + -0.3985419E+00 ( -10.845eV) + + Total PSPW energy : -0.2085185841E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306853E+01 + main loop : 0.135241E+02 + epilogue : 0.367868E-01 + total : 0.166294E+02 + cputime/step: 0.162941E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104287E+00 0.125647E-02 + dot products : 0.286280E+01 0.344916E-01 + geodesic : 0.232573E+01 0.280208E-01 + ffm_dgemm : 0.438594E+00 0.528427E-02 + fmf_dgemm : 0.181038E+01 0.218119E-01 + m_diagonalize : 0.435536E-01 0.524742E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.293997E+00 0.354213E-02 + local pseudopotentials : 0.809908E-03 0.975793E-05 + non-local pseudopotentials : 0.364993E+01 0.439751E-01 + hartree potentials : 0.134630E-01 0.162205E-03 + ion-ion interaction : 0.119307E+01 0.143744E-01 + structure factors : 0.101533E+00 0.122329E-02 + phase factors : 0.550747E-04 0.663551E-06 + masking and packing : 0.380679E+00 0.458649E-02 + queue fft : 0.394499E+01 0.475300E-01 + queue fft (serial) : 0.209022E+01 0.251834E-01 + queue fft (message passing): 0.150662E+01 0.181521E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:20 2011 <<< + + -------- + Step 135 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95901273 5.49343201 3.04419723 + 2 Si 14.0000 4.35634420 6.31152541 6.57238536 + 3 Si 14.0000 1.96467107 9.99359960 3.33900537 + 4 Si 14.0000 3.35068585 1.81135781 6.27757722 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21564316 9.13944832 8.73658399 + 7 Mg 12.0000 4.09971376 2.66550909 0.87999860 + 8 O 8.0000 0.09851877 8.30454387 1.64397010 + 9 O 8.0000 5.21683815 3.50041355 7.97261249 + 10 O 8.0000 3.45392039 7.26313581 3.45698272 + 11 O 8.0000 1.86143653 4.54182161 6.15959986 + 12 O 8.0000 0.54855492 5.82093783 9.55434791 + 13 O 8.0000 4.76680200 5.98401958 0.06223468 + 14 O 8.0000 1.25990654 2.12721178 2.34516431 + 15 O 8.0000 4.05545038 9.67774563 7.27141828 + 16 O 8.0000 4.58767830 11.31555057 3.58691510 + 17 O 8.0000 0.72767862 0.48940685 6.02966748 + 18 O 8.0000 0.11642217 7.69820082 5.62670785 + 19 O 8.0000 5.19893475 4.10675659 3.98987474 + 20 H 1.0000 5.58492507 9.26186016 4.86092967 + 21 H 1.0000 -0.26956814 2.54309725 4.75565292 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.139 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.409 0.705 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.850 beta= 98.223 gamma= 88.820 + omega= 708.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:20 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.139 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.409 0.705 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.850 beta= 98.223 gamma= 88.820 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247631 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085185841E+03 -0.28805E-09 0.26747E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085185841E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2418403317E+02 ( 0.50383E+00/electron) + hartree energy : 0.4605006803E+02 ( 0.95938E+00/electron) + exc-corr energy : -0.5250168875E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020338061E+03 ( -0.96207E+01/ion) + + kinetic (planewave) : 0.1474481080E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442147025E+03 ( -0.30045E+01/electron) + V_nl (planewave) : -0.3266562830E+01 ( -0.68053E-01/electron) + V_Coul (planewave) : 0.9210013607E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6788294554E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359827502E+00 + + orbital energies: + 0.7044776E+00 ( 19.170eV) + 0.6094258E+00 ( 16.583eV) + 0.5785526E+00 ( 15.743eV) + 0.5631844E+00 ( 15.325eV) + 0.5574527E+00 ( 15.169eV) + 0.5446500E+00 ( 14.821eV) + 0.5440165E+00 ( 14.804eV) + 0.5433434E+00 ( 14.785eV) + 0.5303328E+00 ( 14.431eV) + 0.5150212E+00 ( 14.015eV) + 0.5056140E+00 ( 13.759eV) + 0.4952378E+00 ( 13.476eV) + 0.4708139E+00 ( 12.812eV) + 0.4657258E+00 ( 12.673eV) + 0.4638506E+00 ( 12.622eV) + 0.4321971E+00 ( 11.761eV) + 0.4241235E+00 ( 11.541eV) + 0.4194989E+00 ( 11.415eV) + 0.4032495E+00 ( 10.973eV) + 0.3900165E+00 ( 10.613eV) + 0.3617174E+00 ( 9.843eV) + 0.3543956E+00 ( 9.644eV) + 0.3399821E+00 ( 9.251eV) + 0.3271895E+00 ( 8.903eV) + 0.3203562E+00 ( 8.717eV) + 0.3199148E+00 ( 8.705eV) + 0.3166776E+00 ( 8.617eV) + 0.3000356E+00 ( 8.164eV) + 0.2732926E+00 ( 7.437eV) + 0.2345080E+00 ( 6.381eV) + 0.2098622E+00 ( 5.711eV) + 0.2035265E+00 ( 5.538eV) + 0.1832794E+00 ( 4.987eV) + 0.1821811E+00 ( 4.957eV) + 0.1673563E+00 ( 4.554eV) + 0.1553385E+00 ( 4.227eV) + -0.5660914E-01 ( -1.540eV) + -0.9286568E-01 ( -2.527eV) + -0.1151586E+00 ( -3.134eV) + -0.1289921E+00 ( -3.510eV) + -0.1362123E+00 ( -3.707eV) + -0.1425901E+00 ( -3.880eV) + -0.1741087E+00 ( -4.738eV) + -0.2276476E+00 ( -6.195eV) + -0.2522117E+00 ( -6.863eV) + -0.2840279E+00 ( -7.729eV) + -0.3094156E+00 ( -8.420eV) + -0.3985419E+00 ( -10.845eV) + + Total PSPW energy : -0.2085185841E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00107 0.00221 -0.00074 ) + 2 Si ( 0.00107 -0.00221 0.00074 ) + 3 Si ( 0.00057 -0.00133 -0.00012 ) + 4 Si ( -0.00057 0.00133 0.00012 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00157 -0.00138 -0.00227 ) + 7 Mg ( 0.00157 0.00138 0.00227 ) + 8 O ( 0.00183 -0.00222 -0.00002 ) + 9 O ( -0.00183 0.00222 0.00002 ) + 10 O ( 0.00313 0.00102 -0.00372 ) + 11 O ( -0.00313 -0.00102 0.00372 ) + 12 O ( -0.00220 -0.00240 0.00225 ) + 13 O ( 0.00220 0.00240 -0.00225 ) + 14 O ( -0.00091 0.00035 0.00178 ) + 15 O ( 0.00091 -0.00035 -0.00178 ) + 16 O ( 0.00269 0.00327 -0.00481 ) + 17 O ( -0.00269 -0.00327 0.00481 ) + 18 O ( -0.00435 -0.00041 0.00151 ) + 19 O ( 0.00435 0.00041 -0.00151 ) + 20 H ( -0.00143 0.00031 -0.00014 ) + 21 H ( 0.00143 -0.00031 0.00014 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.164747E-01 + |F|/nion = 0.784511E-03 + max|Fatom|= 0.641341E-02 ( 0.330eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00013 -0.00425 0.00448 ) + ( -0.00993 0.00525 -0.01655 ) + ( 0.00612 -0.01451 -0.00133 ) + =================================================== + |S| = 0.26225E-01 + pressure = 0.127E-02 au + = 0.372E+00 Mbar + = 0.372E+02 GPa + = 0.367E+06 atm + + + dE/da = -0.00033 + dE/db = 0.00525 + dE/dc = -0.00315 + dE/dalpha = 0.16073 + dE/dbeta = -0.04131 + dE/dgamma = 0.06986 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223873E+00 + main loop : 0.557867E+01 + epilogue : 0.378749E-01 + total : 0.584041E+01 + cputime/step: 0.139467E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334148E-01 0.835371E-02 + dot products : 0.371006E+00 0.927514E-01 + geodesic : 0.425613E-01 0.106403E-01 + ffm_dgemm : 0.131772E-01 0.329429E-02 + fmf_dgemm : 0.390065E-01 0.975162E-02 + m_diagonalize : 0.245810E-02 0.614524E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142038E-01 0.355095E-02 + local pseudopotentials : 0.429440E-02 0.107360E-02 + non-local pseudopotentials : 0.577239E+00 0.144310E+00 + hartree potentials : 0.631571E-03 0.157893E-03 + ion-ion interaction : 0.124949E+01 0.312372E+00 + structure factors : 0.310700E-01 0.776750E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.437002E-01 0.109251E-01 + queue fft : 0.180624E+00 0.451561E-01 + queue fft (serial) : 0.100554E+00 0.251384E-01 + queue fft (message passing): 0.647891E-01 0.161973E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:26 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 135 -208.51858413 -2.0D-05 0.16073 0.02846 0.00003 0.00026 9970.4 + ok ok + + Forcing step in negative mode 1 eval=-1.2D+02 grad= 1.8D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.9D+01 grad=-2.2D-02 step= 9.0D-03 + Forcing step in negative mode 3 eval=-3.9D+01 grad=-6.0D-02 step= 9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981590004146 48.00000000000000 1.8409995853829741E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.190 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.436 0.750 9.609 > + reciprocal: b1=< 0.935 0.000 0.140 > + b2=< -0.016 0.573 -0.047 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.963 c= 9.745 + alpha= 85.587 beta= 98.345 gamma= 88.384 + omega= 708.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64282506 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085096503E+03 -0.17062E-03 0.30041E-01 + 20 -0.2085099777E+03 -0.33075E-05 0.10874E-04 + 30 -0.2085099856E+03 -0.11717E-06 0.20821E-06 + 40 -0.2085099859E+03 -0.50757E-08 0.71311E-08 + 50 -0.2085099859E+03 -0.81415E-09 0.20053E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085099859E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2426732953E+02 ( 0.50557E+00/electron) + hartree energy : 0.4611438950E+02 ( 0.96072E+00/electron) + exc-corr energy : -0.5250065475E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020437735E+03 ( -0.96211E+01/ion) + + kinetic (planewave) : 0.1474464492E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442515167E+03 ( -0.30052E+01/electron) + V_nl (planewave) : -0.3274879655E+01 ( -0.68227E-01/electron) + V_Coul (planewave) : 0.9222877901E+02 ( 0.19214E+01/electron) + V_xc. (planewave) : -0.6788150238E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8354159788E+00 + + orbital energies: + 0.7026515E+00 ( 19.120eV) + 0.6086520E+00 ( 16.562eV) + 0.5816571E+00 ( 15.828eV) + 0.5661310E+00 ( 15.405eV) + 0.5602178E+00 ( 15.244eV) + 0.5473962E+00 ( 14.896eV) + 0.5456674E+00 ( 14.848eV) + 0.5431023E+00 ( 14.779eV) + 0.5312136E+00 ( 14.455eV) + 0.5182775E+00 ( 14.103eV) + 0.5061292E+00 ( 13.773eV) + 0.4939166E+00 ( 13.440eV) + 0.4707134E+00 ( 12.809eV) + 0.4673371E+00 ( 12.717eV) + 0.4635102E+00 ( 12.613eV) + 0.4354327E+00 ( 11.849eV) + 0.4249628E+00 ( 11.564eV) + 0.4198810E+00 ( 11.426eV) + 0.4054213E+00 ( 11.032eV) + 0.3905880E+00 ( 10.629eV) + 0.3623930E+00 ( 9.861eV) + 0.3544496E+00 ( 9.645eV) + 0.3393092E+00 ( 9.233eV) + 0.3288850E+00 ( 8.949eV) + 0.3207968E+00 ( 8.729eV) + 0.3186609E+00 ( 8.671eV) + 0.3166515E+00 ( 8.617eV) + 0.3006429E+00 ( 8.181eV) + 0.2748755E+00 ( 7.480eV) + 0.2352446E+00 ( 6.401eV) + 0.2084092E+00 ( 5.671eV) + 0.2047691E+00 ( 5.572eV) + 0.1839151E+00 ( 5.005eV) + 0.1830281E+00 ( 4.980eV) + 0.1681451E+00 ( 4.575eV) + 0.1575728E+00 ( 4.288eV) + -0.5552345E-01 ( -1.511eV) + -0.9149171E-01 ( -2.490eV) + -0.1146332E+00 ( -3.119eV) + -0.1290118E+00 ( -3.511eV) + -0.1338004E+00 ( -3.641eV) + -0.1432789E+00 ( -3.899eV) + -0.1729564E+00 ( -4.706eV) + -0.2279890E+00 ( -6.204eV) + -0.2505146E+00 ( -6.817eV) + -0.2851067E+00 ( -7.758eV) + -0.3047744E+00 ( -8.293eV) + -0.3978620E+00 ( -10.826eV) + + Total PSPW energy : -0.2085099859E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307279E+01 + main loop : 0.172231E+02 + epilogue : 0.371668E-01 + total : 0.203330E+02 + cputime/step: 0.162482E+00 ( 106 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.132421E+00 0.124925E-02 + dot products : 0.342154E+01 0.322787E-01 + geodesic : 0.332760E+01 0.313924E-01 + ffm_dgemm : 0.568608E+00 0.536423E-02 + fmf_dgemm : 0.251176E+01 0.236959E-01 + m_diagonalize : 0.563011E-01 0.531143E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.375161E+00 0.353926E-02 + local pseudopotentials : 0.580072E-03 0.547238E-05 + non-local pseudopotentials : 0.442718E+01 0.417658E-01 + hartree potentials : 0.176611E-01 0.166614E-03 + ion-ion interaction : 0.148714E+01 0.140296E-01 + structure factors : 0.124496E+00 0.117449E-02 + phase factors : 0.660419E-04 0.623037E-06 + masking and packing : 0.466293E+00 0.439899E-02 + queue fft : 0.497014E+01 0.468881E-01 + queue fft (serial) : 0.267563E+01 0.252418E-01 + queue fft (message passing): 0.186944E+01 0.176362E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:46 2011 <<< + Line search: + step= 0.90 grad=-2.8D-03 hess= 1.4D-02 energy= -208.509986 mode=bracket + new step= 0.10 predicted energy= -208.518730 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975248789015 48.00000000000001 2.4751210985130001E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.820 beta= 98.237 gamma= 88.770 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251388 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085185742E+03 -0.13340E-03 0.23573E-01 + 20 -0.2085188313E+03 -0.25644E-05 0.84026E-05 + 30 -0.2085188373E+03 -0.87856E-07 0.14832E-06 + 40 -0.2085188375E+03 -0.36099E-08 0.54034E-08 + 50 -0.2085188375E+03 -0.84694E-09 0.10812E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188375E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419287382E+02 ( 0.50402E+00/electron) + hartree energy : 0.4605722254E+02 ( 0.95953E+00/electron) + exc-corr energy : -0.5250167897E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020357437E+03 ( -0.96207E+01/ion) + + kinetic (planewave) : 0.1474492539E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442197057E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3268185620E+01 ( -0.68087E-01/electron) + V_Coul (planewave) : 0.9211444509E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6788293391E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359240676E+00 + + orbital energies: + 0.7042807E+00 ( 19.165eV) + 0.6093391E+00 ( 16.581eV) + 0.5788939E+00 ( 15.753eV) + 0.5634358E+00 ( 15.332eV) + 0.5575579E+00 ( 15.172eV) + 0.5446562E+00 ( 14.821eV) + 0.5442358E+00 ( 14.810eV) + 0.5435851E+00 ( 14.792eV) + 0.5304360E+00 ( 14.434eV) + 0.5154174E+00 ( 14.025eV) + 0.5056726E+00 ( 13.760eV) + 0.4951351E+00 ( 13.473eV) + 0.4707960E+00 ( 12.811eV) + 0.4658837E+00 ( 12.677eV) + 0.4638951E+00 ( 12.623eV) + 0.4325235E+00 ( 11.770eV) + 0.4241725E+00 ( 11.542eV) + 0.4194440E+00 ( 11.414eV) + 0.4034807E+00 ( 10.979eV) + 0.3901042E+00 ( 10.615eV) + 0.3617541E+00 ( 9.844eV) + 0.3543660E+00 ( 9.643eV) + 0.3398979E+00 ( 9.249eV) + 0.3273873E+00 ( 8.909eV) + 0.3203182E+00 ( 8.716eV) + 0.3197875E+00 ( 8.702eV) + 0.3167582E+00 ( 8.619eV) + 0.3001396E+00 ( 8.167eV) + 0.2734157E+00 ( 7.440eV) + 0.2346018E+00 ( 6.384eV) + 0.2097201E+00 ( 5.707eV) + 0.2036618E+00 ( 5.542eV) + 0.1832606E+00 ( 4.987eV) + 0.1823847E+00 ( 4.963eV) + 0.1674297E+00 ( 4.556eV) + 0.1556274E+00 ( 4.235eV) + -0.5649910E-01 ( -1.537eV) + -0.9269671E-01 ( -2.522eV) + -0.1150956E+00 ( -3.132eV) + -0.1289771E+00 ( -3.510eV) + -0.1359338E+00 ( -3.699eV) + -0.1426632E+00 ( -3.882eV) + -0.1739777E+00 ( -4.734eV) + -0.2276823E+00 ( -6.196eV) + -0.2520152E+00 ( -6.858eV) + -0.2841574E+00 ( -7.732eV) + -0.3088662E+00 ( -8.405eV) + -0.3984547E+00 ( -10.843eV) + + Total PSPW energy : -0.2085188375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307324E+01 + main loop : 0.160626E+02 + epilogue : 0.378261E-01 + total : 0.191737E+02 + cputime/step: 0.155948E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.128065E+00 0.124335E-02 + dot products : 0.320282E+01 0.310953E-01 + geodesic : 0.293238E+01 0.284698E-01 + ffm_dgemm : 0.535219E+00 0.519631E-02 + fmf_dgemm : 0.220938E+01 0.214502E-01 + m_diagonalize : 0.534701E-01 0.519128E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.364946E+00 0.354316E-02 + local pseudopotentials : 0.565052E-03 0.548594E-05 + non-local pseudopotentials : 0.405716E+01 0.393899E-01 + hartree potentials : 0.159221E-01 0.154583E-03 + ion-ion interaction : 0.148735E+01 0.144403E-01 + structure factors : 0.122691E+00 0.119117E-02 + phase factors : 0.629425E-04 0.611092E-06 + masking and packing : 0.454796E+00 0.441549E-02 + queue fft : 0.476606E+01 0.462724E-01 + queue fft (serial) : 0.260029E+01 0.252455E-01 + queue fft (message passing): 0.175775E+01 0.170656E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:05 2011 <<< + + -------- + Step 136 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95695412 5.49794114 3.04513403 + 2 Si 14.0000 4.35521088 6.31813697 6.57062609 + 3 Si 14.0000 1.96418656 9.99667197 3.33847694 + 4 Si 14.0000 3.34797843 1.81940614 6.27728318 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21146492 9.14454488 8.73344990 + 7 Mg 12.0000 4.10070008 2.67153323 0.88231023 + 8 O 8.0000 0.09893399 8.30427583 1.64242246 + 9 O 8.0000 5.21323101 3.51180228 7.97333767 + 10 O 8.0000 3.45473311 7.26812811 3.45294794 + 11 O 8.0000 1.85743189 4.54795000 6.16281219 + 12 O 8.0000 0.54348161 5.82692437 9.55559635 + 13 O 8.0000 4.76868339 5.98915374 0.06016377 + 14 O 8.0000 1.25896450 2.13334520 2.34551101 + 15 O 8.0000 4.05320050 9.68273292 7.27024912 + 16 O 8.0000 4.58681050 11.32381678 3.58540377 + 17 O 8.0000 0.72535450 0.49226133 6.03035636 + 18 O 8.0000 0.11373652 7.70298537 5.62328937 + 19 O 8.0000 5.19842848 4.11309275 3.99247076 + 20 H 1.0000 5.58186863 9.27293065 4.86032305 + 21 H 1.0000 -0.26970363 2.54314747 4.75543707 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.820 beta= 98.237 gamma= 88.770 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.820 beta= 98.237 gamma= 88.770 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251388 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188375E+03 -0.36974E-09 0.36506E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188375E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419287409E+02 ( 0.50402E+00/electron) + hartree energy : 0.4605722283E+02 ( 0.95953E+00/electron) + exc-corr energy : -0.5250167903E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020357437E+03 ( -0.96207E+01/ion) + + kinetic (planewave) : 0.1474492541E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442197062E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3268185526E+01 ( -0.68087E-01/electron) + V_Coul (planewave) : 0.9211444566E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6788293399E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359240659E+00 + + orbital energies: + 0.7042807E+00 ( 19.165eV) + 0.6093391E+00 ( 16.581eV) + 0.5788939E+00 ( 15.753eV) + 0.5634358E+00 ( 15.332eV) + 0.5575579E+00 ( 15.172eV) + 0.5446562E+00 ( 14.821eV) + 0.5442358E+00 ( 14.810eV) + 0.5435851E+00 ( 14.792eV) + 0.5304361E+00 ( 14.434eV) + 0.5154174E+00 ( 14.025eV) + 0.5056726E+00 ( 13.760eV) + 0.4951351E+00 ( 13.473eV) + 0.4707960E+00 ( 12.811eV) + 0.4658837E+00 ( 12.677eV) + 0.4638951E+00 ( 12.623eV) + 0.4325235E+00 ( 11.770eV) + 0.4241724E+00 ( 11.542eV) + 0.4194440E+00 ( 11.414eV) + 0.4034807E+00 ( 10.979eV) + 0.3901042E+00 ( 10.615eV) + 0.3617541E+00 ( 9.844eV) + 0.3543660E+00 ( 9.643eV) + 0.3398979E+00 ( 9.249eV) + 0.3273873E+00 ( 8.909eV) + 0.3203182E+00 ( 8.716eV) + 0.3197875E+00 ( 8.702eV) + 0.3167582E+00 ( 8.619eV) + 0.3001396E+00 ( 8.167eV) + 0.2734157E+00 ( 7.440eV) + 0.2346018E+00 ( 6.384eV) + 0.2097201E+00 ( 5.707eV) + 0.2036618E+00 ( 5.542eV) + 0.1832606E+00 ( 4.987eV) + 0.1823847E+00 ( 4.963eV) + 0.1674297E+00 ( 4.556eV) + 0.1556274E+00 ( 4.235eV) + -0.5649907E-01 ( -1.537eV) + -0.9269672E-01 ( -2.522eV) + -0.1150956E+00 ( -3.132eV) + -0.1289771E+00 ( -3.510eV) + -0.1359338E+00 ( -3.699eV) + -0.1426632E+00 ( -3.882eV) + -0.1739777E+00 ( -4.734eV) + -0.2276823E+00 ( -6.196eV) + -0.2520152E+00 ( -6.858eV) + -0.2841575E+00 ( -7.732eV) + -0.3088662E+00 ( -8.405eV) + -0.3984547E+00 ( -10.843eV) + + Total PSPW energy : -0.2085188375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00097 0.00192 -0.00067 ) + 2 Si ( 0.00097 -0.00192 0.00067 ) + 3 Si ( 0.00088 -0.00102 -0.00001 ) + 4 Si ( -0.00088 0.00102 0.00001 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00149 -0.00140 -0.00200 ) + 7 Mg ( 0.00149 0.00140 0.00200 ) + 8 O ( 0.00141 -0.00024 0.00003 ) + 9 O ( -0.00141 0.00024 -0.00003 ) + 10 O ( 0.00335 0.00022 -0.00289 ) + 11 O ( -0.00335 -0.00022 0.00289 ) + 12 O ( -0.00143 -0.00163 0.00115 ) + 13 O ( 0.00143 0.00163 -0.00115 ) + 14 O ( -0.00079 -0.00084 0.00204 ) + 15 O ( 0.00079 0.00084 -0.00204 ) + 16 O ( 0.00204 0.00098 -0.00394 ) + 17 O ( -0.00204 -0.00098 0.00394 ) + 18 O ( -0.00390 -0.00102 0.00264 ) + 19 O ( 0.00390 0.00102 -0.00264 ) + 20 H ( -0.00139 0.00022 -0.00031 ) + 21 H ( 0.00139 -0.00022 0.00031 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.137284E-01 + |F|/nion = 0.653733E-03 + max|Fatom|= 0.482218E-02 ( 0.248eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00079 -0.00268 0.00406 ) + ( -0.00714 0.00472 -0.01535 ) + ( 0.00545 -0.01343 -0.00170 ) + =================================================== + |S| = 0.23371E-01 + pressure = 0.127E-02 au + = 0.373E+00 Mbar + = 0.373E+02 GPa + = 0.368E+06 atm + + + dE/da = 0.00064 + dE/db = 0.00472 + dE/dc = -0.00339 + dE/dalpha = 0.14878 + dE/dbeta = -0.03676 + dE/dgamma = 0.05096 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223938E+00 + main loop : 0.556262E+01 + epilogue : 0.369298E-01 + total : 0.582348E+01 + cputime/step: 0.139065E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.332379E-01 0.830948E-02 + dot products : 0.335341E+00 0.838354E-01 + geodesic : 0.429285E-01 0.107321E-01 + ffm_dgemm : 0.134799E-01 0.336999E-02 + fmf_dgemm : 0.393162E-01 0.982904E-02 + m_diagonalize : 0.249910E-02 0.624776E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142133E-01 0.355333E-02 + local pseudopotentials : 0.424886E-02 0.106221E-02 + non-local pseudopotentials : 0.550632E+00 0.137658E+00 + hartree potentials : 0.645161E-03 0.161290E-03 + ion-ion interaction : 0.125213E+01 0.313031E+00 + structure factors : 0.310719E-01 0.776798E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.439639E-01 0.109910E-01 + queue fft : 0.183060E+00 0.457650E-01 + queue fft (serial) : 0.101212E+00 0.253030E-01 + queue fft (message passing): 0.661871E-01 0.165468E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 136 -208.51883751 -2.5D-04 0.14878 0.02459 0.00021 0.00087 10015.8 + ok ok + + Forcing step in negative mode 1 eval=-6.3D+01 grad= 1.5D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.3D+01 grad= 2.9D-03 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967384005012 48.00000000000000 3.2615994987850172E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.169 0.000 > + a2=< 0.000 10.952 0.000 > + a3=< -1.430 0.801 9.606 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.014 0.574 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.724 b= 10.952 c= 9.745 + alpha= 85.283 beta= 98.317 gamma= 88.560 + omega= 707.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64326946 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084989590E+03 -0.11842E-03 0.20802E-01 + 20 -0.2084991848E+03 -0.20767E-05 0.70199E-05 + 30 -0.2084991897E+03 -0.78492E-07 0.12434E-06 + 40 -0.2084991899E+03 -0.38318E-08 0.50952E-08 + 50 -0.2084991900E+03 -0.68057E-09 0.14798E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084991900E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2432565512E+02 ( 0.50678E+00/electron) + hartree energy : 0.4607723655E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5251629275E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.2021329040E+03 ( -0.96254E+01/ion) + + kinetic (planewave) : 0.1475035874E+03 ( 0.30730E+01/electron) + V_local (planewave) : -0.1441620608E+03 ( -0.30034E+01/electron) + V_nl (planewave) : -0.3268756367E+01 ( -0.68099E-01/electron) + V_Coul (planewave) : 0.9215447309E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6790158820E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8350843152E+00 + + orbital energies: + 0.7035491E+00 ( 19.145eV) + 0.6099587E+00 ( 16.598eV) + 0.5817096E+00 ( 15.829eV) + 0.5666921E+00 ( 15.421eV) + 0.5615986E+00 ( 15.282eV) + 0.5489640E+00 ( 14.938eV) + 0.5477171E+00 ( 14.904eV) + 0.5432167E+00 ( 14.782eV) + 0.5323377E+00 ( 14.486eV) + 0.5182696E+00 ( 14.103eV) + 0.5063486E+00 ( 13.779eV) + 0.4941327E+00 ( 13.446eV) + 0.4722154E+00 ( 12.850eV) + 0.4680525E+00 ( 12.736eV) + 0.4635655E+00 ( 12.614eV) + 0.4357634E+00 ( 11.858eV) + 0.4260274E+00 ( 11.593eV) + 0.4211900E+00 ( 11.461eV) + 0.4053505E+00 ( 11.030eV) + 0.3922780E+00 ( 10.675eV) + 0.3626060E+00 ( 9.867eV) + 0.3548465E+00 ( 9.656eV) + 0.3393783E+00 ( 9.235eV) + 0.3298097E+00 ( 8.975eV) + 0.3210792E+00 ( 8.737eV) + 0.3193741E+00 ( 8.691eV) + 0.3175247E+00 ( 8.640eV) + 0.3008083E+00 ( 8.185eV) + 0.2749122E+00 ( 7.481eV) + 0.2362426E+00 ( 6.429eV) + 0.2090364E+00 ( 5.688eV) + 0.2050351E+00 ( 5.579eV) + 0.1843617E+00 ( 5.017eV) + 0.1831430E+00 ( 4.984eV) + 0.1692230E+00 ( 4.605eV) + 0.1583999E+00 ( 4.310eV) + -0.5406996E-01 ( -1.471eV) + -0.9042597E-01 ( -2.461eV) + -0.1138269E+00 ( -3.097eV) + -0.1292801E+00 ( -3.518eV) + -0.1337681E+00 ( -3.640eV) + -0.1433168E+00 ( -3.900eV) + -0.1729636E+00 ( -4.707eV) + -0.2276581E+00 ( -6.195eV) + -0.2507493E+00 ( -6.823eV) + -0.2840121E+00 ( -7.728eV) + -0.3042381E+00 ( -8.279eV) + -0.3975813E+00 ( -10.819eV) + + Total PSPW energy : -0.2084991900E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307872E+01 + main loop : 0.166252E+02 + epilogue : 0.376589E-01 + total : 0.197416E+02 + cputime/step: 0.161410E+00 ( 103 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.128778E+00 0.125027E-02 + dot products : 0.328201E+01 0.318642E-01 + geodesic : 0.320985E+01 0.311636E-01 + ffm_dgemm : 0.547367E+00 0.531424E-02 + fmf_dgemm : 0.244686E+01 0.237559E-01 + m_diagonalize : 0.541017E-01 0.525259E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363752E+00 0.353157E-02 + local pseudopotentials : 0.557184E-03 0.540956E-05 + non-local pseudopotentials : 0.426998E+01 0.414561E-01 + hartree potentials : 0.165215E-01 0.160402E-03 + ion-ion interaction : 0.148314E+01 0.143994E-01 + structure factors : 0.123758E+00 0.120153E-02 + phase factors : 0.689030E-04 0.668961E-06 + masking and packing : 0.453366E+00 0.440161E-02 + queue fft : 0.481176E+01 0.467161E-01 + queue fft (serial) : 0.260439E+01 0.252854E-01 + queue fft (message passing): 0.179677E+01 0.174444E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:31 2011 <<< + Line search: + step= 1.00 grad=-2.3D-03 hess= 2.2D-02 energy= -208.499190 mode=bracket + new step= 0.05 predicted energy= -208.518899 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979653715418 48.00000000000001 2.0346284582473118E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.413 0.715 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.792 beta= 98.241 gamma= 88.759 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64255248 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088448E+03 -0.10480E-03 0.18610E-01 + 20 -0.2085090445E+03 -0.17774E-05 0.60958E-05 + 30 -0.2085090486E+03 -0.61958E-07 0.94875E-07 + 40 -0.2085090487E+03 -0.28719E-08 0.39600E-08 + 50 -0.2085090488E+03 -0.83688E-09 0.75915E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085090488E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420117440E+02 ( 0.50419E+00/electron) + hartree energy : 0.4605005281E+02 ( 0.95938E+00/electron) + exc-corr energy : -0.5250063563E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020410352E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474304351E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1441907780E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3257087866E+01 ( -0.67856E-01/electron) + V_Coul (planewave) : 0.9210010563E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6788150046E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358468224E+00 + + orbital energies: + 0.7042566E+00 ( 19.164eV) + 0.6092457E+00 ( 16.579eV) + 0.5789014E+00 ( 15.753eV) + 0.5637673E+00 ( 15.341eV) + 0.5584390E+00 ( 15.196eV) + 0.5449068E+00 ( 14.828eV) + 0.5443155E+00 ( 14.812eV) + 0.5439738E+00 ( 14.802eV) + 0.5305011E+00 ( 14.436eV) + 0.5155199E+00 ( 14.028eV) + 0.5056085E+00 ( 13.758eV) + 0.4949705E+00 ( 13.469eV) + 0.4707193E+00 ( 12.809eV) + 0.4659908E+00 ( 12.680eV) + 0.4638897E+00 ( 12.623eV) + 0.4327792E+00 ( 11.777eV) + 0.4245624E+00 ( 11.553eV) + 0.4198272E+00 ( 11.424eV) + 0.4036161E+00 ( 10.983eV) + 0.3902148E+00 ( 10.618eV) + 0.3618939E+00 ( 9.848eV) + 0.3545375E+00 ( 9.648eV) + 0.3398173E+00 ( 9.247eV) + 0.3275750E+00 ( 8.914eV) + 0.3205148E+00 ( 8.722eV) + 0.3197487E+00 ( 8.701eV) + 0.3167937E+00 ( 8.620eV) + 0.3001591E+00 ( 8.168eV) + 0.2736364E+00 ( 7.446eV) + 0.2346802E+00 ( 6.386eV) + 0.2096296E+00 ( 5.704eV) + 0.2036859E+00 ( 5.543eV) + 0.1832030E+00 ( 4.985eV) + 0.1824314E+00 ( 4.964eV) + 0.1675704E+00 ( 4.560eV) + 0.1556691E+00 ( 4.236eV) + -0.5644620E-01 ( -1.536eV) + -0.9262515E-01 ( -2.520eV) + -0.1151245E+00 ( -3.133eV) + -0.1290740E+00 ( -3.512eV) + -0.1358947E+00 ( -3.698eV) + -0.1427534E+00 ( -3.885eV) + -0.1739841E+00 ( -4.734eV) + -0.2277328E+00 ( -6.197eV) + -0.2520104E+00 ( -6.858eV) + -0.2841718E+00 ( -7.733eV) + -0.3086992E+00 ( -8.400eV) + -0.3984482E+00 ( -10.842eV) + + Total PSPW energy : -0.2085090488E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306992E+01 + main loop : 0.156951E+02 + epilogue : 0.382531E-01 + total : 0.188033E+02 + cputime/step: 0.158537E+00 ( 99 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.122712E+00 0.123952E-02 + dot products : 0.308845E+01 0.311965E-01 + geodesic : 0.296000E+01 0.298990E-01 + ffm_dgemm : 0.520848E+00 0.526109E-02 + fmf_dgemm : 0.223923E+01 0.226184E-01 + m_diagonalize : 0.520704E-01 0.525963E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.349253E+00 0.352781E-02 + local pseudopotentials : 0.575066E-03 0.580874E-05 + non-local pseudopotentials : 0.397326E+01 0.401340E-01 + hartree potentials : 0.157557E-01 0.159148E-03 + ion-ion interaction : 0.147920E+01 0.149414E-01 + structure factors : 0.119710E+00 0.120919E-02 + phase factors : 0.822544E-04 0.830853E-06 + masking and packing : 0.430270E+00 0.434616E-02 + queue fft : 0.456795E+01 0.461409E-01 + queue fft (serial) : 0.248383E+01 0.250892E-01 + queue fft (message passing): 0.169567E+01 0.171280E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.813 beta= 98.238 gamma= 88.767 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085089254E+03 -0.16848E-06 0.32880E-04 + 20 -0.2085089258E+03 -0.28651E-08 0.97836E-08 + 30 -0.2085089258E+03 -0.96610E-09 0.51311E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085089258E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419624684E+02 ( 0.50409E+00/electron) + hartree energy : 0.4604876182E+02 ( 0.95935E+00/electron) + exc-corr energy : -0.5249992280E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020370680E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474263823E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441911631E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3255915970E+01 ( -0.67832E-01/electron) + V_Coul (planewave) : 0.9209752364E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788058004E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358757337E+00 + + orbital energies: + 0.7042831E+00 ( 19.165eV) + 0.6092159E+00 ( 16.578eV) + 0.5787920E+00 ( 15.750eV) + 0.5636828E+00 ( 15.339eV) + 0.5583801E+00 ( 15.194eV) + 0.5447738E+00 ( 14.824eV) + 0.5443148E+00 ( 14.812eV) + 0.5438316E+00 ( 14.799eV) + 0.5304248E+00 ( 14.434eV) + 0.5153988E+00 ( 14.025eV) + 0.5055769E+00 ( 13.758eV) + 0.4949983E+00 ( 13.470eV) + 0.4706611E+00 ( 12.807eV) + 0.4659186E+00 ( 12.678eV) + 0.4638738E+00 ( 12.623eV) + 0.4326660E+00 ( 11.774eV) + 0.4245150E+00 ( 11.552eV) + 0.4197986E+00 ( 11.423eV) + 0.4035524E+00 ( 10.981eV) + 0.3901254E+00 ( 10.616eV) + 0.3618717E+00 ( 9.847eV) + 0.3545357E+00 ( 9.647eV) + 0.3398388E+00 ( 9.248eV) + 0.3274799E+00 ( 8.911eV) + 0.3205227E+00 ( 8.722eV) + 0.3197618E+00 ( 8.701eV) + 0.3167382E+00 ( 8.619eV) + 0.3001216E+00 ( 8.167eV) + 0.2735974E+00 ( 7.445eV) + 0.2346115E+00 ( 6.384eV) + 0.2096468E+00 ( 5.705eV) + 0.2036339E+00 ( 5.541eV) + 0.1832016E+00 ( 4.985eV) + 0.1823513E+00 ( 4.962eV) + 0.1675067E+00 ( 4.558eV) + 0.1555465E+00 ( 4.233eV) + -0.5654490E-01 ( -1.539eV) + -0.9272412E-01 ( -2.523eV) + -0.1151799E+00 ( -3.134eV) + -0.1290723E+00 ( -3.512eV) + -0.1359843E+00 ( -3.700eV) + -0.1427349E+00 ( -3.884eV) + -0.1740270E+00 ( -4.736eV) + -0.2277374E+00 ( -6.197eV) + -0.2520647E+00 ( -6.859eV) + -0.2841773E+00 ( -7.733eV) + -0.3088919E+00 ( -8.405eV) + -0.3984877E+00 ( -10.843eV) + + Total PSPW energy : -0.2085089258E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304622E+01 + main loop : 0.873358E+01 + epilogue : 0.379140E-01 + total : 0.118177E+02 + cputime/step: 0.161733E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.682008E-01 0.126298E-02 + dot products : 0.167744E+01 0.310636E-01 + geodesic : 0.143843E+01 0.266376E-01 + ffm_dgemm : 0.275330E+00 0.509870E-02 + fmf_dgemm : 0.119535E+01 0.221361E-01 + m_diagonalize : 0.277154E-01 0.513249E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190301E+00 0.352410E-02 + local pseudopotentials : 0.564098E-03 0.104463E-04 + non-local pseudopotentials : 0.230918E+01 0.427626E-01 + hartree potentials : 0.856256E-02 0.158566E-03 + ion-ion interaction : 0.887242E+00 0.164304E-01 + structure factors : 0.706542E-01 0.130841E-02 + phase factors : 0.658035E-04 0.121858E-05 + masking and packing : 0.248591E+00 0.460354E-02 + queue fft : 0.254519E+01 0.471332E-01 + queue fft (serial) : 0.135193E+01 0.250358E-01 + queue fft (message passing): 0.971393E+00 0.179888E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.411 0.709 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.827 beta= 98.236 gamma= 88.773 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250425 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188055E+03 -0.33375E-06 0.32575E-04 + 20 -0.2085188062E+03 -0.76782E-08 0.17578E-07 + 30 -0.2085188062E+03 -0.89112E-09 0.43006E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188062E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419123305E+02 ( 0.50398E+00/electron) + hartree energy : 0.4605680721E+02 ( 0.95952E+00/electron) + exc-corr energy : -0.5250144418E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020344185E+03 ( -0.96207E+01/ion) + + kinetic (planewave) : 0.1474479200E+03 ( 0.30718E+01/electron) + V_local (planewave) : -0.1442198844E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3267786292E+01 ( -0.68079E-01/electron) + V_Coul (planewave) : 0.9211361443E+02 ( 0.19190E+01/electron) + V_xc. (planewave) : -0.6788263064E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359337110E+00 + + orbital energies: + 0.7042894E+00 ( 19.165eV) + 0.6093292E+00 ( 16.581eV) + 0.5788579E+00 ( 15.752eV) + 0.5634083E+00 ( 15.331eV) + 0.5575369E+00 ( 15.171eV) + 0.5446383E+00 ( 14.820eV) + 0.5442095E+00 ( 14.809eV) + 0.5435364E+00 ( 14.790eV) + 0.5304108E+00 ( 14.433eV) + 0.5153770E+00 ( 14.024eV) + 0.5056624E+00 ( 13.760eV) + 0.4951444E+00 ( 13.474eV) + 0.4707771E+00 ( 12.811eV) + 0.4658595E+00 ( 12.677eV) + 0.4638895E+00 ( 12.623eV) + 0.4324857E+00 ( 11.769eV) + 0.4241568E+00 ( 11.542eV) + 0.4194343E+00 ( 11.413eV) + 0.4034595E+00 ( 10.979eV) + 0.3900741E+00 ( 10.615eV) + 0.3617466E+00 ( 9.844eV) + 0.3543654E+00 ( 9.643eV) + 0.3399053E+00 ( 9.249eV) + 0.3273550E+00 ( 8.908eV) + 0.3203216E+00 ( 8.716eV) + 0.3197921E+00 ( 8.702eV) + 0.3167385E+00 ( 8.619eV) + 0.3001273E+00 ( 8.167eV) + 0.2734026E+00 ( 7.440eV) + 0.2345789E+00 ( 6.383eV) + 0.2097260E+00 ( 5.707eV) + 0.2036447E+00 ( 5.541eV) + 0.1832602E+00 ( 4.987eV) + 0.1823581E+00 ( 4.962eV) + 0.1674081E+00 ( 4.555eV) + 0.1555872E+00 ( 4.234eV) + -0.5653103E-01 ( -1.538eV) + -0.9272987E-01 ( -2.523eV) + -0.1151140E+00 ( -3.132eV) + -0.1289765E+00 ( -3.510eV) + -0.1359637E+00 ( -3.700eV) + -0.1426571E+00 ( -3.882eV) + -0.1739917E+00 ( -4.735eV) + -0.2276838E+00 ( -6.196eV) + -0.2520334E+00 ( -6.858eV) + -0.2841594E+00 ( -7.732eV) + -0.3089298E+00 ( -8.406eV) + -0.3984679E+00 ( -10.843eV) + + Total PSPW energy : -0.2085188062E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305391E+01 + main loop : 0.923493E+01 + epilogue : 0.363481E-01 + total : 0.123252E+02 + cputime/step: 0.148951E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.770192E-01 0.124225E-02 + dot products : 0.173729E+01 0.280208E-01 + geodesic : 0.170297E+01 0.274672E-01 + ffm_dgemm : 0.317332E+00 0.511826E-02 + fmf_dgemm : 0.128961E+01 0.208002E-01 + m_diagonalize : 0.316801E-01 0.510969E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218827E+00 0.352947E-02 + local pseudopotentials : 0.561953E-03 0.906375E-05 + non-local pseudopotentials : 0.217972E+01 0.351568E-01 + hartree potentials : 0.899768E-02 0.145124E-03 + ion-ion interaction : 0.888082E+00 0.143239E-01 + structure factors : 0.700378E-01 0.112964E-02 + phase factors : 0.588894E-04 0.949829E-06 + masking and packing : 0.277169E+00 0.447047E-02 + queue fft : 0.280746E+01 0.452816E-01 + queue fft (serial) : 0.156816E+01 0.252929E-01 + queue fft (message passing): 0.100725E+01 0.162459E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995305707721 48.00000000000000 4.6942922786286090E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.813 beta= 98.238 gamma= 88.767 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085089219E+03 -0.28187E-06 0.30749E-04 + 20 -0.2085089225E+03 -0.62799E-08 0.14114E-07 + 30 -0.2085089225E+03 -0.97116E-09 0.28701E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085089225E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419620515E+02 ( 0.50409E+00/electron) + hartree energy : 0.4604769899E+02 ( 0.95933E+00/electron) + exc-corr energy : -0.5249990734E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020380783E+03 ( -0.96209E+01/ion) + + kinetic (planewave) : 0.1474263101E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441890330E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3255913002E+01 ( -0.67832E-01/electron) + V_Coul (planewave) : 0.9209539798E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788055697E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358759360E+00 + + orbital energies: + 0.7042977E+00 ( 19.165eV) + 0.6092250E+00 ( 16.578eV) + 0.5787848E+00 ( 15.750eV) + 0.5636799E+00 ( 15.339eV) + 0.5583749E+00 ( 15.194eV) + 0.5447729E+00 ( 14.824eV) + 0.5443232E+00 ( 14.812eV) + 0.5438238E+00 ( 14.798eV) + 0.5304138E+00 ( 14.433eV) + 0.5153990E+00 ( 14.025eV) + 0.5055721E+00 ( 13.757eV) + 0.4949952E+00 ( 13.470eV) + 0.4706701E+00 ( 12.808eV) + 0.4659136E+00 ( 12.678eV) + 0.4638773E+00 ( 12.623eV) + 0.4326627E+00 ( 11.773eV) + 0.4245168E+00 ( 11.552eV) + 0.4198023E+00 ( 11.423eV) + 0.4035467E+00 ( 10.981eV) + 0.3901264E+00 ( 10.616eV) + 0.3618704E+00 ( 9.847eV) + 0.3545326E+00 ( 9.647eV) + 0.3398365E+00 ( 9.247eV) + 0.3274806E+00 ( 8.911eV) + 0.3205178E+00 ( 8.722eV) + 0.3197625E+00 ( 8.701eV) + 0.3167387E+00 ( 8.619eV) + 0.3001188E+00 ( 8.167eV) + 0.2735948E+00 ( 7.445eV) + 0.2346162E+00 ( 6.384eV) + 0.2096515E+00 ( 5.705eV) + 0.2036338E+00 ( 5.541eV) + 0.1832074E+00 ( 4.985eV) + 0.1823571E+00 ( 4.962eV) + 0.1675034E+00 ( 4.558eV) + 0.1555368E+00 ( 4.232eV) + -0.5656708E-01 ( -1.539eV) + -0.9271743E-01 ( -2.523eV) + -0.1151804E+00 ( -3.134eV) + -0.1290668E+00 ( -3.512eV) + -0.1359814E+00 ( -3.700eV) + -0.1427338E+00 ( -3.884eV) + -0.1740312E+00 ( -4.736eV) + -0.2277398E+00 ( -6.197eV) + -0.2520599E+00 ( -6.859eV) + -0.2841674E+00 ( -7.733eV) + -0.3089038E+00 ( -8.406eV) + -0.3984855E+00 ( -10.843eV) + + Total PSPW energy : -0.2085089225E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306352E+01 + main loop : 0.926187E+01 + epilogue : 0.371702E-01 + total : 0.123626E+02 + cputime/step: 0.156981E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.740902E-01 0.125577E-02 + dot products : 0.175354E+01 0.297211E-01 + geodesic : 0.160122E+01 0.271394E-01 + ffm_dgemm : 0.309157E+00 0.523995E-02 + fmf_dgemm : 0.132593E+01 0.224734E-01 + m_diagonalize : 0.317550E-01 0.538220E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207872E+00 0.352325E-02 + local pseudopotentials : 0.556946E-03 0.943976E-05 + non-local pseudopotentials : 0.236436E+01 0.400740E-01 + hartree potentials : 0.945354E-02 0.160229E-03 + ion-ion interaction : 0.886958E+00 0.150332E-01 + structure factors : 0.719190E-01 0.121897E-02 + phase factors : 0.650883E-04 0.110319E-05 + masking and packing : 0.261722E+00 0.443596E-02 + queue fft : 0.272950E+01 0.462627E-01 + queue fft (serial) : 0.147272E+01 0.249613E-01 + queue fft (message passing): 0.102329E+01 0.173439E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:26 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.813 beta= 98.238 gamma= 88.767 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085089158E+03 -0.61220E-08 0.10401E-05 + 20 -0.2085089158E+03 -0.84258E-09 0.21446E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085089158E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419616780E+02 ( 0.50409E+00/electron) + hartree energy : 0.4604561938E+02 ( 0.95928E+00/electron) + exc-corr energy : -0.5249987441E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020400979E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474260989E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441848748E+03 ( -0.30039E+01/electron) + V_nl (planewave) : -0.3255787025E+01 ( -0.67829E-01/electron) + V_Coul (planewave) : 0.9209123876E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6788050808E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358759543E+00 + + orbital energies: + 0.7043220E+00 ( 19.166eV) + 0.6092426E+00 ( 16.578eV) + 0.5787723E+00 ( 15.749eV) + 0.5636729E+00 ( 15.338eV) + 0.5583632E+00 ( 15.194eV) + 0.5447711E+00 ( 14.824eV) + 0.5443378E+00 ( 14.812eV) + 0.5438091E+00 ( 14.798eV) + 0.5303936E+00 ( 14.433eV) + 0.5154003E+00 ( 14.025eV) + 0.5055634E+00 ( 13.757eV) + 0.4949896E+00 ( 13.469eV) + 0.4706886E+00 ( 12.808eV) + 0.4659053E+00 ( 12.678eV) + 0.4638841E+00 ( 12.623eV) + 0.4326570E+00 ( 11.773eV) + 0.4245222E+00 ( 11.552eV) + 0.4198098E+00 ( 11.424eV) + 0.4035340E+00 ( 10.981eV) + 0.3901295E+00 ( 10.616eV) + 0.3618690E+00 ( 9.847eV) + 0.3545278E+00 ( 9.647eV) + 0.3398330E+00 ( 9.247eV) + 0.3274817E+00 ( 8.911eV) + 0.3205094E+00 ( 8.722eV) + 0.3197637E+00 ( 8.701eV) + 0.3167402E+00 ( 8.619eV) + 0.3001136E+00 ( 8.167eV) + 0.2735895E+00 ( 7.445eV) + 0.2346241E+00 ( 6.384eV) + 0.2096623E+00 ( 5.705eV) + 0.2036352E+00 ( 5.541eV) + 0.1832179E+00 ( 4.986eV) + 0.1823698E+00 ( 4.963eV) + 0.1674989E+00 ( 4.558eV) + 0.1555210E+00 ( 4.232eV) + -0.5660781E-01 ( -1.540eV) + -0.9270674E-01 ( -2.523eV) + -0.1151790E+00 ( -3.134eV) + -0.1290578E+00 ( -3.512eV) + -0.1359737E+00 ( -3.700eV) + -0.1427333E+00 ( -3.884eV) + -0.1740370E+00 ( -4.736eV) + -0.2277439E+00 ( -6.197eV) + -0.2520510E+00 ( -6.859eV) + -0.2841460E+00 ( -7.732eV) + -0.3089254E+00 ( -8.406eV) + -0.3984795E+00 ( -10.843eV) + + Total PSPW energy : -0.2085089158E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222782E+00 + main loop : 0.572028E+01 + epilogue : 0.366390E-01 + total : 0.597970E+01 + cputime/step: 0.168243E+00 ( 34 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.438352E-01 0.128927E-02 + dot products : 0.114274E+01 0.336099E-01 + geodesic : 0.995845E+00 0.292896E-01 + ffm_dgemm : 0.182658E+00 0.537231E-02 + fmf_dgemm : 0.767076E+00 0.225611E-01 + m_diagonalize : 0.186520E-01 0.548587E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119868E+00 0.352552E-02 + local pseudopotentials : 0.561953E-03 0.165280E-04 + non-local pseudopotentials : 0.149638E+01 0.440111E-01 + hartree potentials : 0.570393E-02 0.167763E-03 + ion-ion interaction : 0.591194E+00 0.173881E-01 + structure factors : 0.459776E-01 0.135228E-02 + phase factors : 0.650883E-04 0.191436E-05 + masking and packing : 0.159967E+00 0.470490E-02 + queue fft : 0.160350E+01 0.471619E-01 + queue fft (serial) : 0.851548E+00 0.250455E-01 + queue fft (message passing): 0.612230E+00 0.180068E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:32 2011 <<< +warning: line search wanted E= -208.518899 found E= -208.509049 Giving up search, set alpha= 0.01 + + -------- + Step 137 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95685907 5.49820265 3.04519641 + 2 Si 14.0000 4.35517433 6.31858268 6.57050174 + 3 Si 14.0000 1.96418393 9.99682701 3.33843582 + 4 Si 14.0000 3.34784947 1.81995832 6.27726233 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21127490 9.14501193 8.73327407 + 7 Mg 12.0000 4.10075851 2.67177340 0.88242408 + 8 O 8.0000 0.09897187 8.30428196 1.64235434 + 9 O 8.0000 5.21306153 3.51250337 7.97334382 + 10 O 8.0000 3.45478836 7.26836346 3.45271865 + 11 O 8.0000 1.85724505 4.54842187 6.16297950 + 12 O 8.0000 0.54326768 5.82748859 9.55564766 + 13 O 8.0000 4.76876573 5.98929674 0.06005050 + 14 O 8.0000 1.25892247 2.13368390 2.34552411 + 15 O 8.0000 4.05311094 9.68310143 7.27017404 + 16 O 8.0000 4.58674687 11.32415635 3.58534845 + 17 O 8.0000 0.72528654 0.49262898 6.03034970 + 18 O 8.0000 0.11363075 7.70334317 5.62314119 + 19 O 8.0000 5.19840265 4.11344216 3.99255696 + 20 H 1.0000 5.58170357 9.27353359 4.86027228 + 21 H 1.0000 -0.26967017 2.54325173 4.75542587 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.817 beta= 98.237 gamma= 88.769 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.817 beta= 98.237 gamma= 88.769 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251870 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085089046E+03 -0.86996E-08 0.17592E-05 + 20 -0.2085089046E+03 -0.70040E-09 0.41810E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085089046E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419541048E+02 ( 0.50407E+00/electron) + hartree energy : 0.4604853154E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5249980360E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020364060E+03 ( -0.96208E+01/ion) + + kinetic (planewave) : 0.1474257219E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441911988E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3255749650E+01 ( -0.67828E-01/electron) + V_Coul (planewave) : 0.9209706308E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6788042605E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358806715E+00 + + orbital energies: + 0.7042887E+00 ( 19.165eV) + 0.6092111E+00 ( 16.578eV) + 0.5787732E+00 ( 15.749eV) + 0.5636689E+00 ( 15.338eV) + 0.5583706E+00 ( 15.194eV) + 0.5447527E+00 ( 14.824eV) + 0.5443142E+00 ( 14.812eV) + 0.5438075E+00 ( 14.798eV) + 0.5304116E+00 ( 14.433eV) + 0.5153782E+00 ( 14.024eV) + 0.5055714E+00 ( 13.757eV) + 0.4950028E+00 ( 13.470eV) + 0.4706517E+00 ( 12.807eV) + 0.4659060E+00 ( 12.678eV) + 0.4638711E+00 ( 12.623eV) + 0.4326468E+00 ( 11.773eV) + 0.4245067E+00 ( 11.552eV) + 0.4197938E+00 ( 11.423eV) + 0.4035421E+00 ( 10.981eV) + 0.3901101E+00 ( 10.616eV) + 0.3618675E+00 ( 9.847eV) + 0.3545349E+00 ( 9.647eV) + 0.3398421E+00 ( 9.248eV) + 0.3274642E+00 ( 8.911eV) + 0.3205238E+00 ( 8.722eV) + 0.3197639E+00 ( 8.701eV) + 0.3167285E+00 ( 8.619eV) + 0.3001152E+00 ( 8.167eV) + 0.2735909E+00 ( 7.445eV) + 0.2346005E+00 ( 6.384eV) + 0.2096494E+00 ( 5.705eV) + 0.2036248E+00 ( 5.541eV) + 0.1832018E+00 ( 4.985eV) + 0.1823377E+00 ( 4.962eV) + 0.1674955E+00 ( 4.558eV) + 0.1555252E+00 ( 4.232eV) + -0.5656226E-01 ( -1.539eV) + -0.9274014E-01 ( -2.524eV) + -0.1151897E+00 ( -3.134eV) + -0.1290716E+00 ( -3.512eV) + -0.1359997E+00 ( -3.701eV) + -0.1427314E+00 ( -3.884eV) + -0.1740350E+00 ( -4.736eV) + -0.2277384E+00 ( -6.197eV) + -0.2520735E+00 ( -6.859eV) + -0.2841787E+00 ( -7.733eV) + -0.3089245E+00 ( -8.406eV) + -0.3984947E+00 ( -10.844eV) + + Total PSPW energy : -0.2085089046E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00083 0.00085 0.00097 ) + 2 Si ( 0.00083 -0.00085 -0.00097 ) + 3 Si ( 0.00092 -0.00082 -0.00039 ) + 4 Si ( -0.00092 0.00082 0.00039 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00146 -0.00136 -0.00195 ) + 7 Mg ( 0.00146 0.00136 0.00195 ) + 8 O ( 0.00128 0.00407 -0.00667 ) + 9 O ( -0.00128 -0.00407 0.00667 ) + 10 O ( 0.00349 -0.00309 0.00269 ) + 11 O ( -0.00349 0.00309 -0.00269 ) + 12 O ( -0.00130 -0.00841 0.01198 ) + 13 O ( 0.00130 0.00841 -0.01198 ) + 14 O ( -0.00084 0.00341 -0.00501 ) + 15 O ( 0.00084 -0.00341 0.00501 ) + 16 O ( 0.00200 0.00136 -0.00495 ) + 17 O ( -0.00200 -0.00136 0.00495 ) + 18 O ( -0.00396 0.00584 -0.00792 ) + 19 O ( 0.00396 -0.00584 0.00792 ) + 20 H ( -0.00136 -0.00070 0.00112 ) + 21 H ( 0.00136 0.00070 -0.00112 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.317317E-01 + |F|/nion = 0.151103E-02 + max|Fatom|= 0.146965E-01 ( 0.756eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00030 -0.00273 0.00412 ) + ( -0.00753 0.00484 -0.01670 ) + ( 0.00586 -0.01472 -0.00014 ) + =================================================== + |S| = 0.25188E-01 + pressure = 0.147E-02 au + = 0.431E+00 Mbar + = 0.431E+02 GPa + = 0.426E+06 atm + + + dE/da = -0.00046 + dE/db = 0.00484 + dE/dc = -0.00195 + dE/dalpha = 0.16305 + dE/dbeta = -0.03954 + dE/dgamma = 0.05360 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305865E+01 + main loop : 0.105633E+02 + epilogue : 0.373931E-01 + total : 0.136594E+02 + cputime/step: 0.293426E+00 ( 36 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.730331E-01 0.202870E-02 + dot products : 0.138450E+01 0.384584E-01 + geodesic : 0.985891E+00 0.273859E-01 + ffm_dgemm : 0.191517E+00 0.531991E-02 + fmf_dgemm : 0.817980E+00 0.227217E-01 + m_diagonalize : 0.202947E-01 0.563741E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126844E+00 0.352346E-02 + local pseudopotentials : 0.434995E-02 0.120832E-03 + non-local pseudopotentials : 0.192186E+01 0.533849E-01 + hartree potentials : 0.596309E-02 0.165641E-03 + ion-ion interaction : 0.153966E+01 0.427683E-01 + structure factors : 0.634272E-01 0.176187E-02 + phase factors : 0.648499E-04 0.180138E-05 + masking and packing : 0.184996E+00 0.513879E-02 + queue fft : 0.170407E+01 0.473353E-01 + queue fft (serial) : 0.902744E+00 0.250762E-01 + queue fft (message passing): 0.652542E+00 0.181262E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 137 -208.50890462 9.9D-03 0.16305 0.04215 0.00001 0.00006 10110.5 + ok ok + + Forcing step in negative mode 1 eval=-1.2D+04 grad=-2.9D-01 step= 9.0D-03 + Forcing step in negative mode 2 eval=-5.7D+01 grad= 1.6D-01 step=-9.0D-03 + Forcing step in negative mode 3 eval=-2.2D+01 grad= 1.4D-02 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981623548135 48.00000000000000 1.8376451865265153E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.160 0.000 > + a2=< 0.000 10.957 0.000 > + a3=< -1.422 0.757 9.611 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.014 0.573 -0.047 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.957 c= 9.745 + alpha= 85.546 beta= 98.283 gamma= 88.636 + omega= 708.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64294163 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085013337E+03 -0.39282E-04 0.65352E-02 + 20 -0.2085014174E+03 -0.11396E-05 0.38847E-05 + 30 -0.2085014206E+03 -0.67470E-07 0.99130E-07 + 40 -0.2085014208E+03 -0.52174E-08 0.43361E-08 + 50 -0.2085014208E+03 -0.84498E-09 0.14062E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085014208E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2423282296E+02 ( 0.50485E+00/electron) + hartree energy : 0.4589053080E+02 ( 0.95605E+00/electron) + exc-corr energy : -0.5250838803E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2022259525E+03 ( -0.96298E+01/ion) + + kinetic (planewave) : 0.1474529627E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1438548746E+03 ( -0.29970E+01/electron) + V_nl (planewave) : -0.3255699188E+01 ( -0.67827E-01/electron) + V_Coul (planewave) : 0.9178106160E+02 ( 0.19121E+01/electron) + V_xc. (planewave) : -0.6789062755E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356572665E+00 + + orbital energies: + 0.7049950E+00 ( 19.184eV) + 0.6087420E+00 ( 16.565eV) + 0.5788886E+00 ( 15.752eV) + 0.5645716E+00 ( 15.363eV) + 0.5598090E+00 ( 15.233eV) + 0.5457468E+00 ( 14.851eV) + 0.5452766E+00 ( 14.838eV) + 0.5438989E+00 ( 14.800eV) + 0.5309147E+00 ( 14.447eV) + 0.5158570E+00 ( 14.037eV) + 0.5057760E+00 ( 13.763eV) + 0.4954878E+00 ( 13.483eV) + 0.4696208E+00 ( 12.779eV) + 0.4662677E+00 ( 12.688eV) + 0.4634257E+00 ( 12.611eV) + 0.4334347E+00 ( 11.794eV) + 0.4248461E+00 ( 11.561eV) + 0.4195511E+00 ( 11.417eV) + 0.4042867E+00 ( 11.001eV) + 0.3909113E+00 ( 10.637eV) + 0.3625039E+00 ( 9.864eV) + 0.3550706E+00 ( 9.662eV) + 0.3402797E+00 ( 9.260eV) + 0.3286544E+00 ( 8.943eV) + 0.3198846E+00 ( 8.705eV) + 0.3198692E+00 ( 8.704eV) + 0.3171106E+00 ( 8.629eV) + 0.3003358E+00 ( 8.173eV) + 0.2750221E+00 ( 7.484eV) + 0.2346832E+00 ( 6.386eV) + 0.2090910E+00 ( 5.690eV) + 0.2042323E+00 ( 5.557eV) + 0.1835399E+00 ( 4.994eV) + 0.1828974E+00 ( 4.977eV) + 0.1681782E+00 ( 4.576eV) + 0.1570932E+00 ( 4.275eV) + -0.5620707E-01 ( -1.529eV) + -0.9237907E-01 ( -2.514eV) + -0.1156685E+00 ( -3.148eV) + -0.1286324E+00 ( -3.500eV) + -0.1358542E+00 ( -3.697eV) + -0.1434058E+00 ( -3.902eV) + -0.1734932E+00 ( -4.721eV) + -0.2272448E+00 ( -6.184eV) + -0.2517148E+00 ( -6.850eV) + -0.2847075E+00 ( -7.747eV) + -0.3067730E+00 ( -8.348eV) + -0.3982619E+00 ( -10.837eV) + + Total PSPW energy : -0.2085014208E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305614E+01 + main loop : 0.168379E+02 + epilogue : 0.373690E-01 + total : 0.199314E+02 + cputime/step: 0.157364E+00 ( 107 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.132337E+00 0.123680E-02 + dot products : 0.327047E+01 0.305651E-01 + geodesic : 0.320503E+01 0.299536E-01 + ffm_dgemm : 0.542250E+00 0.506776E-02 + fmf_dgemm : 0.246152E+01 0.230049E-01 + m_diagonalize : 0.540948E-01 0.505559E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.376762E+00 0.352114E-02 + local pseudopotentials : 0.560999E-03 0.524298E-05 + non-local pseudopotentials : 0.430959E+01 0.402765E-01 + hartree potentials : 0.168593E-01 0.157563E-03 + ion-ion interaction : 0.147918E+01 0.138241E-01 + structure factors : 0.124514E+00 0.116368E-02 + phase factors : 0.667572E-04 0.623899E-06 + masking and packing : 0.462992E+00 0.432703E-02 + queue fft : 0.495035E+01 0.462650E-01 + queue fft (serial) : 0.268452E+01 0.250889E-01 + queue fft (message passing): 0.184113E+01 0.172069E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:06 2011 <<< + Line search: + step= 0.50 grad=-4.6D-03 hess= 3.9D-02 energy= -208.501421 mode=bracket + new step= 0.06 predicted energy= -208.509039 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987383949757 48.00000000000000 1.2616050242542087E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.413 0.716 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.785 beta= 98.243 gamma= 88.753 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64256744 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085052783E+03 -0.30658E-04 0.50977E-02 + 20 -0.2085053440E+03 -0.88274E-06 0.30396E-05 + 30 -0.2085053464E+03 -0.47288E-07 0.67565E-07 + 40 -0.2085053466E+03 -0.36118E-08 0.29266E-08 + 50 -0.2085053466E+03 -0.88794E-09 0.80327E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085053466E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2420034826E+02 ( 0.50417E+00/electron) + hartree energy : 0.4602742551E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5250028698E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020589066E+03 ( -0.96219E+01/ion) + + kinetic (planewave) : 0.1474209089E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441438778E+03 ( -0.30030E+01/electron) + V_nl (planewave) : -0.3250609608E+01 ( -0.67721E-01/electron) + V_Coul (planewave) : 0.9205485102E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6788092430E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358418189E+00 + + orbital energies: + 0.7043969E+00 ( 19.168eV) + 0.6091103E+00 ( 16.575eV) + 0.5787674E+00 ( 15.749eV) + 0.5638213E+00 ( 15.342eV) + 0.5585812E+00 ( 15.200eV) + 0.5450439E+00 ( 14.832eV) + 0.5442485E+00 ( 14.810eV) + 0.5441794E+00 ( 14.808eV) + 0.5304583E+00 ( 14.435eV) + 0.5154131E+00 ( 14.025eV) + 0.5055669E+00 ( 13.757eV) + 0.4951555E+00 ( 13.474eV) + 0.4705646E+00 ( 12.805eV) + 0.4660229E+00 ( 12.681eV) + 0.4637851E+00 ( 12.620eV) + 0.4326955E+00 ( 11.774eV) + 0.4245691E+00 ( 11.553eV) + 0.4197464E+00 ( 11.422eV) + 0.4035855E+00 ( 10.982eV) + 0.3901837E+00 ( 10.618eV) + 0.3618772E+00 ( 9.847eV) + 0.3546351E+00 ( 9.650eV) + 0.3398994E+00 ( 9.249eV) + 0.3276786E+00 ( 8.917eV) + 0.3204409E+00 ( 8.720eV) + 0.3198439E+00 ( 8.703eV) + 0.3168129E+00 ( 8.621eV) + 0.3001185E+00 ( 8.167eV) + 0.2737385E+00 ( 7.449eV) + 0.2346346E+00 ( 6.385eV) + 0.2095767E+00 ( 5.703eV) + 0.2036994E+00 ( 5.543eV) + 0.1832204E+00 ( 4.986eV) + 0.1823855E+00 ( 4.963eV) + 0.1675692E+00 ( 4.560eV) + 0.1557310E+00 ( 4.238eV) + -0.5654517E-01 ( -1.539eV) + -0.9272043E-01 ( -2.523eV) + -0.1152563E+00 ( -3.136eV) + -0.1290420E+00 ( -3.511eV) + -0.1359996E+00 ( -3.701eV) + -0.1428373E+00 ( -3.887eV) + -0.1740010E+00 ( -4.735eV) + -0.2277066E+00 ( -6.196eV) + -0.2520495E+00 ( -6.859eV) + -0.2842614E+00 ( -7.735eV) + -0.3086833E+00 ( -8.400eV) + -0.3984805E+00 ( -10.843eV) + + Total PSPW energy : -0.2085053466E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306244E+01 + main loop : 0.156883E+02 + epilogue : 0.369229E-01 + total : 0.187877E+02 + cputime/step: 0.152314E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.127988E+00 0.124260E-02 + dot products : 0.289458E+01 0.281027E-01 + geodesic : 0.293826E+01 0.285268E-01 + ffm_dgemm : 0.527495E+00 0.512131E-02 + fmf_dgemm : 0.232872E+01 0.226089E-01 + m_diagonalize : 0.528431E-01 0.513040E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363006E+00 0.352433E-02 + local pseudopotentials : 0.548840E-03 0.532854E-05 + non-local pseudopotentials : 0.389080E+01 0.377748E-01 + hartree potentials : 0.154629E-01 0.150125E-03 + ion-ion interaction : 0.147939E+01 0.143631E-01 + structure factors : 0.117360E+00 0.113942E-02 + phase factors : 0.560284E-04 0.543965E-06 + masking and packing : 0.455252E+00 0.441992E-02 + queue fft : 0.471211E+01 0.457487E-01 + queue fft (serial) : 0.261334E+01 0.253722E-01 + queue fft (message passing): 0.171143E+01 0.166158E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.712 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.809 beta= 98.239 gamma= 88.765 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64253086 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085089701E+03 -0.36757E-06 0.53357E-04 + 20 -0.2085089708E+03 -0.92140E-08 0.30312E-07 + 30 -0.2085089708E+03 -0.84721E-09 0.57719E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085089708E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419640428E+02 ( 0.50409E+00/electron) + hartree energy : 0.4604402289E+02 ( 0.95925E+00/electron) + exc-corr energy : -0.5250009996E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020420381E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474271135E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441818792E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3256090010E+01 ( -0.67835E-01/electron) + V_Coul (planewave) : 0.9208804579E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788078583E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358754797E+00 + + orbital energies: + 0.7043119E+00 ( 19.165eV) + 0.6091994E+00 ( 16.577eV) + 0.5787724E+00 ( 15.749eV) + 0.5636810E+00 ( 15.339eV) + 0.5583768E+00 ( 15.194eV) + 0.5447585E+00 ( 14.824eV) + 0.5443218E+00 ( 14.812eV) + 0.5438559E+00 ( 14.799eV) + 0.5304251E+00 ( 14.434eV) + 0.5153953E+00 ( 14.025eV) + 0.5055785E+00 ( 13.758eV) + 0.4950229E+00 ( 13.470eV) + 0.4706293E+00 ( 12.807eV) + 0.4659082E+00 ( 12.678eV) + 0.4638606E+00 ( 12.622eV) + 0.4326629E+00 ( 11.773eV) + 0.4245150E+00 ( 11.552eV) + 0.4197739E+00 ( 11.423eV) + 0.4035611E+00 ( 10.982eV) + 0.3901354E+00 ( 10.616eV) + 0.3618812E+00 ( 9.847eV) + 0.3545420E+00 ( 9.648eV) + 0.3398553E+00 ( 9.248eV) + 0.3275006E+00 ( 8.912eV) + 0.3205015E+00 ( 8.721eV) + 0.3197692E+00 ( 8.701eV) + 0.3167400E+00 ( 8.619eV) + 0.3001246E+00 ( 8.167eV) + 0.2736243E+00 ( 7.446eV) + 0.2346040E+00 ( 6.384eV) + 0.2096376E+00 ( 5.705eV) + 0.2036397E+00 ( 5.541eV) + 0.1832161E+00 ( 4.986eV) + 0.1823551E+00 ( 4.962eV) + 0.1675125E+00 ( 4.558eV) + 0.1555711E+00 ( 4.233eV) + -0.5655221E-01 ( -1.539eV) + -0.9272526E-01 ( -2.523eV) + -0.1152021E+00 ( -3.135eV) + -0.1290549E+00 ( -3.512eV) + -0.1359937E+00 ( -3.701eV) + -0.1427470E+00 ( -3.884eV) + -0.1740162E+00 ( -4.735eV) + -0.2277222E+00 ( -6.197eV) + -0.2520620E+00 ( -6.859eV) + -0.2841931E+00 ( -7.733eV) + -0.3088632E+00 ( -8.405eV) + -0.3984870E+00 ( -10.843eV) + + Total PSPW energy : -0.2085089708E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304598E+01 + main loop : 0.103959E+02 + epilogue : 0.371811E-01 + total : 0.134791E+02 + cputime/step: 0.162436E+00 ( 64 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.801473E-01 0.125230E-02 + dot products : 0.210330E+01 0.328641E-01 + geodesic : 0.198891E+01 0.310767E-01 + ffm_dgemm : 0.347016E+00 0.542212E-02 + fmf_dgemm : 0.148422E+01 0.231910E-01 + m_diagonalize : 0.347047E-01 0.542261E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225555E+00 0.352430E-02 + local pseudopotentials : 0.567913E-03 0.887364E-05 + non-local pseudopotentials : 0.266656E+01 0.416650E-01 + hartree potentials : 0.106447E-01 0.166323E-03 + ion-ion interaction : 0.887266E+00 0.138635E-01 + structure factors : 0.765271E-01 0.119574E-02 + phase factors : 0.641346E-04 0.100210E-05 + masking and packing : 0.287111E+00 0.448611E-02 + queue fft : 0.299953E+01 0.468677E-01 + queue fft (serial) : 0.160111E+01 0.250174E-01 + queue fft (message passing): 0.113821E+01 0.177845E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:38 2011 <<< +warning: line search wanted E= -208.509039 found E= -208.505347 Backtracked to alpha= 0.01 + + -------- + Step 138 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95673046 5.49865318 3.04526332 + 2 Si 14.0000 4.35499005 6.31980982 6.57029074 + 3 Si 14.0000 1.96410193 9.99730407 3.33838845 + 4 Si 14.0000 3.34761858 1.82115892 6.27716560 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21095271 9.14626558 8.73309836 + 7 Mg 12.0000 4.10076781 2.67219741 0.88245570 + 8 O 8.0000 0.09897430 8.30464064 1.64205933 + 9 O 8.0000 5.21274622 3.51382235 7.97349473 + 10 O 8.0000 3.45471249 7.26891908 3.45272778 + 11 O 8.0000 1.85700802 4.54954392 6.16282627 + 12 O 8.0000 0.54285803 5.82856460 9.55599108 + 13 O 8.0000 4.76886248 5.98989839 0.05956297 + 14 O 8.0000 1.25888666 2.13439812 2.34523150 + 15 O 8.0000 4.05283385 9.68406487 7.27032255 + 16 O 8.0000 4.58667670 11.32501046 3.58506778 + 17 O 8.0000 0.72504382 0.49345254 6.03048628 + 18 O 8.0000 0.11342752 7.70433022 5.62279883 + 19 O 8.0000 5.19829300 4.11413277 3.99275522 + 20 H 1.0000 5.58148747 9.27460470 4.86025377 + 21 H 1.0000 -0.26976696 2.54385829 4.75530028 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.712 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.809 beta= 98.239 gamma= 88.765 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:38 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.712 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.809 beta= 98.239 gamma= 88.765 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64253086 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085089708E+03 -0.36592E-09 0.36903E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085089708E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419640391E+02 ( 0.50409E+00/electron) + hartree energy : 0.4604402250E+02 ( 0.95925E+00/electron) + exc-corr energy : -0.5250009993E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020420381E+03 ( -0.96210E+01/ion) + + kinetic (planewave) : 0.1474271139E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1441818789E+03 ( -0.30038E+01/electron) + V_nl (planewave) : -0.3256090240E+01 ( -0.67835E-01/electron) + V_Coul (planewave) : 0.9208804500E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788078578E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358754827E+00 + + orbital energies: + 0.7043119E+00 ( 19.165eV) + 0.6091994E+00 ( 16.577eV) + 0.5787724E+00 ( 15.749eV) + 0.5636809E+00 ( 15.339eV) + 0.5583768E+00 ( 15.194eV) + 0.5447585E+00 ( 14.824eV) + 0.5443218E+00 ( 14.812eV) + 0.5438559E+00 ( 14.799eV) + 0.5304251E+00 ( 14.434eV) + 0.5153953E+00 ( 14.025eV) + 0.5055785E+00 ( 13.758eV) + 0.4950229E+00 ( 13.470eV) + 0.4706293E+00 ( 12.807eV) + 0.4659082E+00 ( 12.678eV) + 0.4638606E+00 ( 12.622eV) + 0.4326629E+00 ( 11.773eV) + 0.4245150E+00 ( 11.552eV) + 0.4197739E+00 ( 11.423eV) + 0.4035611E+00 ( 10.982eV) + 0.3901354E+00 ( 10.616eV) + 0.3618812E+00 ( 9.847eV) + 0.3545420E+00 ( 9.648eV) + 0.3398553E+00 ( 9.248eV) + 0.3275006E+00 ( 8.912eV) + 0.3205015E+00 ( 8.721eV) + 0.3197692E+00 ( 8.701eV) + 0.3167400E+00 ( 8.619eV) + 0.3001246E+00 ( 8.167eV) + 0.2736243E+00 ( 7.446eV) + 0.2346040E+00 ( 6.384eV) + 0.2096376E+00 ( 5.705eV) + 0.2036397E+00 ( 5.541eV) + 0.1832161E+00 ( 4.986eV) + 0.1823551E+00 ( 4.962eV) + 0.1675125E+00 ( 4.558eV) + 0.1555712E+00 ( 4.233eV) + -0.5655221E-01 ( -1.539eV) + -0.9272527E-01 ( -2.523eV) + -0.1152021E+00 ( -3.135eV) + -0.1290549E+00 ( -3.512eV) + -0.1359937E+00 ( -3.701eV) + -0.1427470E+00 ( -3.884eV) + -0.1740162E+00 ( -4.735eV) + -0.2277222E+00 ( -6.197eV) + -0.2520620E+00 ( -6.859eV) + -0.2841931E+00 ( -7.733eV) + -0.3088632E+00 ( -8.405eV) + -0.3984870E+00 ( -10.843eV) + + Total PSPW energy : -0.2085089708E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00087 0.00087 0.00094 ) + 2 Si ( 0.00087 -0.00087 -0.00094 ) + 3 Si ( 0.00095 -0.00078 -0.00034 ) + 4 Si ( -0.00095 0.00078 0.00034 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00154 -0.00137 -0.00192 ) + 7 Mg ( 0.00154 0.00137 0.00192 ) + 8 O ( 0.00130 0.00382 -0.00642 ) + 9 O ( -0.00130 -0.00382 0.00642 ) + 10 O ( 0.00356 -0.00299 0.00262 ) + 11 O ( -0.00356 0.00299 -0.00262 ) + 12 O ( -0.00127 -0.00806 0.01165 ) + 13 O ( 0.00127 0.00806 -0.01165 ) + 14 O ( -0.00091 0.00332 -0.00475 ) + 15 O ( 0.00091 -0.00332 0.00475 ) + 16 O ( 0.00189 0.00119 -0.00477 ) + 17 O ( -0.00189 -0.00119 0.00477 ) + 18 O ( -0.00395 0.00563 -0.00775 ) + 19 O ( 0.00395 -0.00563 0.00775 ) + 20 H ( -0.00136 -0.00067 0.00109 ) + 21 H ( 0.00136 0.00067 -0.00109 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.307637E-01 + |F|/nion = 0.146494E-02 + max|Fatom|= 0.142252E-01 ( 0.731eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00025 -0.00262 0.00409 ) + ( -0.00729 0.00472 -0.01639 ) + ( 0.00580 -0.01444 -0.00024 ) + =================================================== + |S| = 0.24701E-01 + pressure = 0.141E-02 au + = 0.416E+00 Mbar + = 0.416E+02 GPa + = 0.410E+06 atm + + + dE/da = -0.00040 + dE/db = 0.00472 + dE/dc = -0.00202 + dE/dalpha = 0.16001 + dE/dbeta = -0.03913 + dE/dgamma = 0.05199 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223040E+00 + main loop : 0.554231E+01 + epilogue : 0.374198E-01 + total : 0.580277E+01 + cputime/step: 0.138558E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339978E-01 0.849944E-02 + dot products : 0.349317E+00 0.873293E-01 + geodesic : 0.443268E-01 0.110817E-01 + ffm_dgemm : 0.131042E-01 0.327605E-02 + fmf_dgemm : 0.406368E-01 0.101592E-01 + m_diagonalize : 0.242400E-02 0.606000E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141490E-01 0.353724E-02 + local pseudopotentials : 0.436997E-02 0.109249E-02 + non-local pseudopotentials : 0.559817E+00 0.139954E+00 + hartree potentials : 0.648260E-03 0.162065E-03 + ion-ion interaction : 0.124448E+01 0.311121E+00 + structure factors : 0.306695E-01 0.766736E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.437434E-01 0.109358E-01 + queue fft : 0.179518E+00 0.448794E-01 + queue fft (serial) : 0.100233E+00 0.250582E-01 + queue fft (message passing): 0.644522E-01 0.161130E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 138 -208.50897083 -6.6D-05 0.16001 0.04090 0.00003 0.00014 10168.5 + ok ok + + Forcing step in negative mode 1 eval=-5.2D+01 grad= 9.4D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-2.3D+01 grad=-1.3D-01 step= 9.0D-03 + Taking step in negative mode 3 eval=-1.8D+01 grad=-2.8D-01 step= 1.6D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99972155692383 48.00000000000000 2.7844307616931019E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.170 0.000 > + a2=< 0.000 10.963 0.000 > + a3=< -1.431 0.824 9.604 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.014 0.573 -0.051 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.727 b= 10.963 c= 9.745 + alpha= 85.149 beta= 98.318 gamma= 88.553 + omega= 708.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64320108 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085051527E+03 -0.32825E-03 0.58796E-01 + 20 -0.2085058730E+03 -0.10788E-04 0.37488E-04 + 30 -0.2085059060E+03 -0.78787E-06 0.12437E-05 + 40 -0.2085059085E+03 -0.58878E-07 0.55056E-07 + 50 -0.2085059087E+03 -0.34727E-08 0.27254E-08 + 60 -0.2085059087E+03 -0.80708E-09 0.11553E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085059087E+03 ( -0.99289E+01/ion) + total orbital energy: 0.2420402907E+02 ( 0.50425E+00/electron) + hartree energy : 0.4567262720E+02 ( 0.95151E+00/electron) + exc-corr energy : -0.5251264392E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2024193631E+03 ( -0.96390E+01/ion) + + kinetic (planewave) : 0.1474818467E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1434612887E+03 ( -0.29888E+01/electron) + V_nl (planewave) : -0.3267086822E+01 ( -0.68064E-01/electron) + V_Coul (planewave) : 0.9134525441E+02 ( 0.19030E+01/electron) + V_xc. (planewave) : -0.6789469647E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8358846894E+00 + + orbital energies: + 0.7054633E+00 ( 19.197eV) + 0.6061666E+00 ( 16.495eV) + 0.5785216E+00 ( 15.742eV) + 0.5647577E+00 ( 15.368eV) + 0.5604043E+00 ( 15.249eV) + 0.5476027E+00 ( 14.901eV) + 0.5448193E+00 ( 14.825eV) + 0.5423693E+00 ( 14.759eV) + 0.5307741E+00 ( 14.443eV) + 0.5153335E+00 ( 14.023eV) + 0.5051845E+00 ( 13.747eV) + 0.4955578E+00 ( 13.485eV) + 0.4666955E+00 ( 12.700eV) + 0.4653177E+00 ( 12.662eV) + 0.4610709E+00 ( 12.546eV) + 0.4332131E+00 ( 11.788eV) + 0.4247879E+00 ( 11.559eV) + 0.4172760E+00 ( 11.355eV) + 0.4058068E+00 ( 11.043eV) + 0.3916351E+00 ( 10.657eV) + 0.3626949E+00 ( 9.870eV) + 0.3553855E+00 ( 9.671eV) + 0.3395416E+00 ( 9.239eV) + 0.3300200E+00 ( 8.980eV) + 0.3193916E+00 ( 8.691eV) + 0.3189587E+00 ( 8.679eV) + 0.3159986E+00 ( 8.599eV) + 0.2993983E+00 ( 8.147eV) + 0.2763158E+00 ( 7.519eV) + 0.2342056E+00 ( 6.373eV) + 0.2074359E+00 ( 5.645eV) + 0.2040098E+00 ( 5.551eV) + 0.1833669E+00 ( 4.990eV) + 0.1828404E+00 ( 4.975eV) + 0.1688409E+00 ( 4.594eV) + 0.1588851E+00 ( 4.324eV) + -0.5609109E-01 ( -1.526eV) + -0.9252495E-01 ( -2.518eV) + -0.1172103E+00 ( -3.189eV) + -0.1289241E+00 ( -3.508eV) + -0.1367995E+00 ( -3.723eV) + -0.1456251E+00 ( -3.963eV) + -0.1729546E+00 ( -4.706eV) + -0.2265732E+00 ( -6.165eV) + -0.2519716E+00 ( -6.857eV) + -0.2868596E+00 ( -7.806eV) + -0.3038801E+00 ( -8.269eV) + -0.3986183E+00 ( -10.847eV) + + Total PSPW energy : -0.2085059087E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305680E+01 + main loop : 0.198110E+02 + epilogue : 0.376098E-01 + total : 0.229054E+02 + cputime/step: 0.159766E+00 ( 124 evalulations, 54 linesearches) + + +Time spent doing total step + FFTs : 0.153910E+00 0.124121E-02 + dot products : 0.395409E+01 0.318879E-01 + geodesic : 0.384461E+01 0.310049E-01 + ffm_dgemm : 0.639039E+00 0.515354E-02 + fmf_dgemm : 0.276734E+01 0.223173E-01 + m_diagonalize : 0.633442E-01 0.510841E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.436548E+00 0.352055E-02 + local pseudopotentials : 0.571966E-03 0.461263E-05 + non-local pseudopotentials : 0.498749E+01 0.402217E-01 + hartree potentials : 0.196862E-01 0.158760E-03 + ion-ion interaction : 0.177544E+01 0.143180E-01 + structure factors : 0.147110E+00 0.118637E-02 + phase factors : 0.710487E-04 0.572974E-06 + masking and packing : 0.542718E+00 0.437676E-02 + queue fft : 0.577850E+01 0.466008E-01 + queue fft (serial) : 0.311812E+01 0.251462E-01 + queue fft (message passing): 0.216885E+01 0.174907E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:07 2011 <<< + Line search: + step= 0.90 grad=-6.7D-03 hess= 1.1D-02 energy= -208.505909 mode=bracket + new step= 0.30 predicted energy= -208.509977 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970015372838 48.00000000000000 2.9984627162349398E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.418 0.749 9.612 > + reciprocal: b1=< 0.934 0.000 0.138 > + b2=< -0.013 0.573 -0.047 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.962 c= 9.745 + alpha= 85.590 beta= 98.265 gamma= 88.695 + omega= 708.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64274398 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085028926E+03 -0.14878E-03 0.26175E-01 + 20 -0.2085032227E+03 -0.48547E-05 0.17138E-04 + 30 -0.2085032369E+03 -0.31727E-06 0.40369E-06 + 40 -0.2085032379E+03 -0.22870E-07 0.20388E-07 + 50 -0.2085032380E+03 -0.12122E-08 0.76005E-09 + 60 -0.2085032380E+03 -0.86689E-09 0.40603E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085032380E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2419929520E+02 ( 0.50415E+00/electron) + hartree energy : 0.4590943558E+02 ( 0.95645E+00/electron) + exc-corr energy : -0.5250280145E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2021737853E+03 ( -0.96273E+01/ion) + + kinetic (planewave) : 0.1474257745E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1439114106E+03 ( -0.29982E+01/electron) + V_nl (planewave) : -0.3250450714E+01 ( -0.67718E-01/electron) + V_Coul (planewave) : 0.9181887116E+02 ( 0.19129E+01/electron) + V_xc. (planewave) : -0.6788348916E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358543798E+00 + + orbital energies: + 0.7046429E+00 ( 19.174eV) + 0.6081065E+00 ( 16.548eV) + 0.5783957E+00 ( 15.739eV) + 0.5640254E+00 ( 15.348eV) + 0.5591275E+00 ( 15.215eV) + 0.5452051E+00 ( 14.836eV) + 0.5451442E+00 ( 14.834eV) + 0.5436492E+00 ( 14.794eV) + 0.5305238E+00 ( 14.436eV) + 0.5152918E+00 ( 14.022eV) + 0.5055563E+00 ( 13.757eV) + 0.4954131E+00 ( 13.481eV) + 0.4693827E+00 ( 12.773eV) + 0.4660562E+00 ( 12.682eV) + 0.4629428E+00 ( 12.597eV) + 0.4329047E+00 ( 11.780eV) + 0.4245127E+00 ( 11.552eV) + 0.4189899E+00 ( 11.401eV) + 0.4040460E+00 ( 10.995eV) + 0.3905933E+00 ( 10.629eV) + 0.3620772E+00 ( 9.853eV) + 0.3548610E+00 ( 9.656eV) + 0.3397655E+00 ( 9.246eV) + 0.3284179E+00 ( 8.937eV) + 0.3197586E+00 ( 8.701eV) + 0.3196799E+00 ( 8.699eV) + 0.3167624E+00 ( 8.620eV) + 0.2999424E+00 ( 8.162eV) + 0.2745745E+00 ( 7.472eV) + 0.2344782E+00 ( 6.381eV) + 0.2088346E+00 ( 5.683eV) + 0.2037196E+00 ( 5.544eV) + 0.1832482E+00 ( 4.986eV) + 0.1824598E+00 ( 4.965eV) + 0.1680052E+00 ( 4.572eV) + 0.1567151E+00 ( 4.264eV) + -0.5647533E-01 ( -1.537eV) + -0.9277316E-01 ( -2.525eV) + -0.1159546E+00 ( -3.155eV) + -0.1290003E+00 ( -3.510eV) + -0.1363077E+00 ( -3.709eV) + -0.1436440E+00 ( -3.909eV) + -0.1737456E+00 ( -4.728eV) + -0.2274270E+00 ( -6.189eV) + -0.2520401E+00 ( -6.858eV) + -0.2850814E+00 ( -7.758eV) + -0.3072081E+00 ( -8.360eV) + -0.3985048E+00 ( -10.844eV) + + Total PSPW energy : -0.2085032380E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306009E+01 + main loop : 0.190558E+02 + epilogue : 0.363691E-01 + total : 0.221523E+02 + cputime/step: 0.162870E+00 ( 117 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.145334E+00 0.124218E-02 + dot products : 0.377052E+01 0.322267E-01 + geodesic : 0.365825E+01 0.312671E-01 + ffm_dgemm : 0.605803E+00 0.517781E-02 + fmf_dgemm : 0.274644E+01 0.234738E-01 + m_diagonalize : 0.610678E-01 0.521947E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.412186E+00 0.352296E-02 + local pseudopotentials : 0.561953E-03 0.480301E-05 + non-local pseudopotentials : 0.491221E+01 0.419847E-01 + hartree potentials : 0.187376E-01 0.160150E-03 + ion-ion interaction : 0.177511E+01 0.151719E-01 + structure factors : 0.144487E+00 0.123493E-02 + phase factors : 0.710487E-04 0.607254E-06 + masking and packing : 0.514342E+00 0.439609E-02 + queue fft : 0.548592E+01 0.468882E-01 + queue fft (serial) : 0.294244E+01 0.251490E-01 + queue fft (message passing): 0.206683E+01 0.176652E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996064232191 47.99999999999999 3.9357678090823356E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.147 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.414 0.722 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.013 0.573 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.754 beta= 98.245 gamma= 88.747 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64258326 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085055107E+03 -0.20952E-04 0.36804E-02 + 20 -0.2085055555E+03 -0.61354E-06 0.21373E-05 + 30 -0.2085055573E+03 -0.35679E-07 0.46604E-07 + 40 -0.2085055574E+03 -0.25479E-08 0.21956E-08 + 50 -0.2085055574E+03 -0.78353E-09 0.51950E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085055574E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2419749259E+02 ( 0.50411E+00/electron) + hartree energy : 0.4600804163E+02 ( 0.95850E+00/electron) + exc-corr energy : -0.5250037499E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020755637E+03 ( -0.96226E+01/ion) + + kinetic (planewave) : 0.1474204888E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1441074795E+03 ( -0.30022E+01/electron) + V_nl (planewave) : -0.3250669523E+01 ( -0.67722E-01/electron) + V_Coul (planewave) : 0.9201608326E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6788093040E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358607220E+00 + + orbital energies: + 0.7044314E+00 ( 19.169eV) + 0.6089068E+00 ( 16.569eV) + 0.5786845E+00 ( 15.747eV) + 0.5637779E+00 ( 15.341eV) + 0.5585387E+00 ( 15.199eV) + 0.5450044E+00 ( 14.830eV) + 0.5443275E+00 ( 14.812eV) + 0.5441487E+00 ( 14.807eV) + 0.5304416E+00 ( 14.434eV) + 0.5153801E+00 ( 14.024eV) + 0.5055411E+00 ( 13.757eV) + 0.4951915E+00 ( 13.475eV) + 0.4703653E+00 ( 12.799eV) + 0.4659359E+00 ( 12.679eV) + 0.4636161E+00 ( 12.616eV) + 0.4326716E+00 ( 11.774eV) + 0.4245455E+00 ( 11.553eV) + 0.4195232E+00 ( 11.416eV) + 0.4036500E+00 ( 10.984eV) + 0.3902397E+00 ( 10.619eV) + 0.3618702E+00 ( 9.847eV) + 0.3546507E+00 ( 9.651eV) + 0.3398574E+00 ( 9.248eV) + 0.3277918E+00 ( 8.920eV) + 0.3203076E+00 ( 8.716eV) + 0.3198028E+00 ( 8.702eV) + 0.3167807E+00 ( 8.620eV) + 0.3000661E+00 ( 8.165eV) + 0.2738437E+00 ( 7.452eV) + 0.2345891E+00 ( 6.384eV) + 0.2094428E+00 ( 5.699eV) + 0.2036649E+00 ( 5.542eV) + 0.1832152E+00 ( 4.986eV) + 0.1823763E+00 ( 4.963eV) + 0.1676228E+00 ( 4.561eV) + 0.1558750E+00 ( 4.242eV) + -0.5657191E-01 ( -1.539eV) + -0.9274042E-01 ( -2.524eV) + -0.1154076E+00 ( -3.140eV) + -0.1290456E+00 ( -3.512eV) + -0.1360843E+00 ( -3.703eV) + -0.1429783E+00 ( -3.891eV) + -0.1739682E+00 ( -4.734eV) + -0.2276667E+00 ( -6.195eV) + -0.2520686E+00 ( -6.859eV) + -0.2844246E+00 ( -7.740eV) + -0.3084744E+00 ( -8.394eV) + -0.3985016E+00 ( -10.844eV) + + Total PSPW energy : -0.2085055574E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306023E+01 + main loop : 0.156599E+02 + epilogue : 0.384090E-01 + total : 0.187586E+02 + cputime/step: 0.158181E+00 ( 99 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.122847E+00 0.124088E-02 + dot products : 0.298608E+01 0.301625E-01 + geodesic : 0.296176E+01 0.299167E-01 + ffm_dgemm : 0.519207E+00 0.524451E-02 + fmf_dgemm : 0.231675E+01 0.234015E-01 + m_diagonalize : 0.519576E-01 0.524824E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.349016E+00 0.352541E-02 + local pseudopotentials : 0.570059E-03 0.575817E-05 + non-local pseudopotentials : 0.393073E+01 0.397043E-01 + hartree potentials : 0.152450E-01 0.153990E-03 + ion-ion interaction : 0.147956E+01 0.149450E-01 + structure factors : 0.120590E+00 0.121808E-02 + phase factors : 0.629425E-04 0.635783E-06 + masking and packing : 0.434820E+00 0.439212E-02 + queue fft : 0.459633E+01 0.464276E-01 + queue fft (serial) : 0.250148E+01 0.252674E-01 + queue fft (message passing): 0.170528E+01 0.172251E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.703 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.232 gamma= 88.782 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247906 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085224399E+03 -0.10187E-04 0.16992E-02 + 20 -0.2085224613E+03 -0.29093E-06 0.10474E-05 + 30 -0.2085224621E+03 -0.17401E-07 0.18086E-07 + 40 -0.2085224622E+03 -0.11724E-08 0.10621E-08 + 50 -0.2085224622E+03 -0.99058E-09 0.39533E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085224622E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419453388E+02 ( 0.50405E+00/electron) + hartree energy : 0.4609040855E+02 ( 0.96022E+00/electron) + exc-corr energy : -0.5250199473E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020081228E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474588808E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442872443E+03 ( -0.30060E+01/electron) + V_nl (planewave) : -0.3274389767E+01 ( -0.68216E-01/electron) + V_Coul (planewave) : 0.9218081710E+02 ( 0.19204E+01/electron) + V_xc. (planewave) : -0.6788353001E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359235216E+00 + + orbital energies: + 0.7041705E+00 ( 19.162eV) + 0.6096120E+00 ( 16.589eV) + 0.5791682E+00 ( 15.760eV) + 0.5635122E+00 ( 15.334eV) + 0.5576228E+00 ( 15.174eV) + 0.5447249E+00 ( 14.823eV) + 0.5440421E+00 ( 14.804eV) + 0.5433778E+00 ( 14.786eV) + 0.5303289E+00 ( 14.431eV) + 0.5155329E+00 ( 14.028eV) + 0.5056504E+00 ( 13.760eV) + 0.4950644E+00 ( 13.471eV) + 0.4711228E+00 ( 12.820eV) + 0.4657988E+00 ( 12.675eV) + 0.4640817E+00 ( 12.628eV) + 0.4325040E+00 ( 11.769eV) + 0.4240561E+00 ( 11.539eV) + 0.4196881E+00 ( 11.420eV) + 0.4034014E+00 ( 10.977eV) + 0.3897951E+00 ( 10.607eV) + 0.3616636E+00 ( 9.841eV) + 0.3542911E+00 ( 9.641eV) + 0.3399602E+00 ( 9.251eV) + 0.3273196E+00 ( 8.907eV) + 0.3204612E+00 ( 8.720eV) + 0.3198782E+00 ( 8.704eV) + 0.3166985E+00 ( 8.618eV) + 0.3001887E+00 ( 8.169eV) + 0.2732319E+00 ( 7.435eV) + 0.2346611E+00 ( 6.386eV) + 0.2098950E+00 ( 5.712eV) + 0.2036905E+00 ( 5.543eV) + 0.1832425E+00 ( 4.986eV) + 0.1824214E+00 ( 4.964eV) + 0.1672754E+00 ( 4.552eV) + 0.1554929E+00 ( 4.231eV) + -0.5639934E-01 ( -1.535eV) + -0.9272764E-01 ( -2.523eV) + -0.1148382E+00 ( -3.125eV) + -0.1290075E+00 ( -3.511eV) + -0.1357860E+00 ( -3.695eV) + -0.1424880E+00 ( -3.877eV) + -0.1739806E+00 ( -4.734eV) + -0.2277224E+00 ( -6.197eV) + -0.2519834E+00 ( -6.857eV) + -0.2839341E+00 ( -7.726eV) + -0.3090876E+00 ( -8.411eV) + -0.3984049E+00 ( -10.841eV) + + Total PSPW energy : -0.2085224622E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304337E+01 + main loop : 0.154860E+02 + epilogue : 0.398738E-01 + total : 0.185693E+02 + cputime/step: 0.164745E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117084E+00 0.124557E-02 + dot products : 0.314247E+01 0.334305E-01 + geodesic : 0.291981E+01 0.310619E-01 + ffm_dgemm : 0.484605E+00 0.515538E-02 + fmf_dgemm : 0.210967E+01 0.224433E-01 + m_diagonalize : 0.481606E-01 0.512346E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.330758E+00 0.351870E-02 + local pseudopotentials : 0.565052E-03 0.601119E-05 + non-local pseudopotentials : 0.399167E+01 0.424646E-01 + hartree potentials : 0.150342E-01 0.159938E-03 + ion-ion interaction : 0.147882E+01 0.157322E-01 + structure factors : 0.119171E+00 0.126778E-02 + phase factors : 0.550747E-04 0.585901E-06 + masking and packing : 0.420687E+00 0.447539E-02 + queue fft : 0.443206E+01 0.471496E-01 + queue fft (serial) : 0.236401E+01 0.251490E-01 + queue fft (message passing): 0.168633E+01 0.179397E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995211272670 47.99999999999999 4.7887273304070277E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.139 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.407 0.684 9.618 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.973 beta= 98.219 gamma= 88.818 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64237723 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085161492E+03 -0.95186E-05 0.16806E-02 + 20 -0.2085161690E+03 -0.24103E-06 0.89605E-06 + 30 -0.2085161696E+03 -0.10907E-07 0.14774E-07 + 40 -0.2085161696E+03 -0.74739E-09 0.64878E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085161696E+03 ( -0.99293E+01/ion) + total orbital energy: 0.2419609486E+02 ( 0.50409E+00/electron) + hartree energy : 0.4615413236E+02 ( 0.96154E+00/electron) + exc-corr energy : -0.5249911321E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2019391303E+03 ( -0.96161E+01/ion) + + kinetic (planewave) : 0.1474408610E+03 ( 0.30717E+01/electron) + V_local (planewave) : -0.1444061706E+03 ( -0.30085E+01/electron) + V_nl (planewave) : -0.3266748939E+01 ( -0.68057E-01/electron) + V_Coul (planewave) : 0.9230826472E+02 ( 0.19231E+01/electron) + V_xc. (planewave) : -0.6788011138E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358928815E+00 + + orbital energies: + 0.7039570E+00 ( 19.156eV) + 0.6103688E+00 ( 16.609eV) + 0.5795289E+00 ( 15.770eV) + 0.5636051E+00 ( 15.337eV) + 0.5576575E+00 ( 15.175eV) + 0.5453350E+00 ( 14.839eV) + 0.5438301E+00 ( 14.798eV) + 0.5427556E+00 ( 14.769eV) + 0.5302779E+00 ( 14.430eV) + 0.5155197E+00 ( 14.028eV) + 0.5057617E+00 ( 13.763eV) + 0.4947873E+00 ( 13.464eV) + 0.4719375E+00 ( 12.842eV) + 0.4659873E+00 ( 12.680eV) + 0.4645469E+00 ( 12.641eV) + 0.4325620E+00 ( 11.771eV) + 0.4241817E+00 ( 11.543eV) + 0.4202281E+00 ( 11.435eV) + 0.4031506E+00 ( 10.970eV) + 0.3894754E+00 ( 10.598eV) + 0.3615630E+00 ( 9.839eV) + 0.3540684E+00 ( 9.635eV) + 0.3399938E+00 ( 9.252eV) + 0.3268948E+00 ( 8.895eV) + 0.3208686E+00 ( 8.731eV) + 0.3199391E+00 ( 8.706eV) + 0.3165681E+00 ( 8.614eV) + 0.3004063E+00 ( 8.175eV) + 0.2728522E+00 ( 7.425eV) + 0.2348105E+00 ( 6.390eV) + 0.2102573E+00 ( 5.721eV) + 0.2036881E+00 ( 5.543eV) + 0.1831710E+00 ( 4.984eV) + 0.1823629E+00 ( 4.962eV) + 0.1670023E+00 ( 4.544eV) + 0.1548944E+00 ( 4.215eV) + -0.5642909E-01 ( -1.536eV) + -0.9272648E-01 ( -2.523eV) + -0.1144861E+00 ( -3.115eV) + -0.1291467E+00 ( -3.514eV) + -0.1356931E+00 ( -3.692eV) + -0.1421833E+00 ( -3.869eV) + -0.1741747E+00 ( -4.740eV) + -0.2279169E+00 ( -6.202eV) + -0.2520618E+00 ( -6.859eV) + -0.2835529E+00 ( -7.716eV) + -0.3099212E+00 ( -8.433eV) + -0.3984551E+00 ( -10.843eV) + + Total PSPW energy : -0.2085161696E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307311E+01 + main loop : 0.148651E+02 + epilogue : 0.400810E-01 + total : 0.179783E+02 + cputime/step: 0.165168E+00 ( 90 evalulations, 40 linesearches) + + +Time spent doing total step + FFTs : 0.112284E+00 0.124760E-02 + dot products : 0.319282E+01 0.354758E-01 + geodesic : 0.266659E+01 0.296288E-01 + ffm_dgemm : 0.483327E+00 0.537030E-02 + fmf_dgemm : 0.207034E+01 0.230038E-01 + m_diagonalize : 0.481930E-01 0.535478E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.316598E+00 0.351776E-02 + local pseudopotentials : 0.553846E-03 0.615385E-05 + non-local pseudopotentials : 0.409014E+01 0.454460E-01 + hartree potentials : 0.145197E-01 0.161330E-03 + ion-ion interaction : 0.118325E+01 0.131472E-01 + structure factors : 0.106598E+00 0.118443E-02 + phase factors : 0.698566E-04 0.776185E-06 + masking and packing : 0.415545E+00 0.461716E-02 + queue fft : 0.431126E+01 0.479029E-01 + queue fft (serial) : 0.227188E+01 0.252431E-01 + queue fft (message passing): 0.166934E+01 0.185482E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:24 2011 <<< +warning: line search wanted E= -208.509977 found E= -208.503238 Flipped sign to alpha=-0.07 + + -------- + Step 139 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95754345 5.49537615 3.04465774 + 2 Si 14.0000 4.35565634 6.31162281 6.57180329 + 3 Si 14.0000 1.96446658 9.99355969 3.33856263 + 4 Si 14.0000 3.34873321 1.81343927 6.27789840 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21271224 9.13731220 8.73426376 + 7 Mg 12.0000 4.10048755 2.66968676 0.88219727 + 8 O 8.0000 0.09888711 8.30128130 1.64457485 + 9 O 8.0000 5.21431268 3.50571767 7.97188618 + 10 O 8.0000 3.45481531 7.26534104 3.45212558 + 11 O 8.0000 1.85838448 4.54165792 6.16433545 + 12 O 8.0000 0.54512530 5.82136437 9.55264870 + 13 O 8.0000 4.76807450 5.98563459 0.06381233 + 14 O 8.0000 1.25911235 2.12892580 2.34762801 + 15 O 8.0000 4.05408744 9.67807316 7.26883302 + 16 O 8.0000 4.58674004 11.31880649 3.58744082 + 17 O 8.0000 0.72645976 0.48819248 6.02902021 + 18 O 8.0000 0.11464909 7.69668935 5.62560198 + 19 O 8.0000 5.19855070 4.11030962 3.99085905 + 20 H 1.0000 5.58259094 9.26769477 4.86004801 + 21 H 1.0000 -0.26939115 2.53930419 4.75641302 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.703 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.232 gamma= 88.782 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995445424379 48.00000000000001 4.5545756208298371E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.703 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.863 beta= 98.232 gamma= 88.782 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247906 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085224414E+03 -0.96443E-05 0.16829E-02 + 20 -0.2085224615E+03 -0.25188E-06 0.91347E-06 + 30 -0.2085224622E+03 -0.11302E-07 0.16607E-07 + 40 -0.2085224622E+03 -0.99607E-09 0.64739E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085224622E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419454956E+02 ( 0.50405E+00/electron) + hartree energy : 0.4609042444E+02 ( 0.96022E+00/electron) + exc-corr energy : -0.5250199554E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020081228E+03 ( -0.96194E+01/ion) + + kinetic (planewave) : 0.1474588825E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442872776E+03 ( -0.30060E+01/electron) + V_nl (planewave) : -0.3274373184E+01 ( -0.68216E-01/electron) + V_Coul (planewave) : 0.9218084887E+02 ( 0.19204E+01/electron) + V_xc. (planewave) : -0.6788353101E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359234171E+00 + + orbital energies: + 0.7041694E+00 ( 19.162eV) + 0.6096117E+00 ( 16.589eV) + 0.5791682E+00 ( 15.760eV) + 0.5635122E+00 ( 15.334eV) + 0.5576228E+00 ( 15.174eV) + 0.5447250E+00 ( 14.823eV) + 0.5440422E+00 ( 14.804eV) + 0.5433783E+00 ( 14.786eV) + 0.5303299E+00 ( 14.431eV) + 0.5155325E+00 ( 14.028eV) + 0.5056510E+00 ( 13.760eV) + 0.4950643E+00 ( 13.471eV) + 0.4711226E+00 ( 12.820eV) + 0.4657990E+00 ( 12.675eV) + 0.4640817E+00 ( 12.628eV) + 0.4325041E+00 ( 11.769eV) + 0.4240558E+00 ( 11.539eV) + 0.4196883E+00 ( 11.420eV) + 0.4034017E+00 ( 10.977eV) + 0.3897958E+00 ( 10.607eV) + 0.3616636E+00 ( 9.841eV) + 0.3542912E+00 ( 9.641eV) + 0.3399602E+00 ( 9.251eV) + 0.3273196E+00 ( 8.907eV) + 0.3204614E+00 ( 8.720eV) + 0.3198782E+00 ( 8.704eV) + 0.3166989E+00 ( 8.618eV) + 0.3001891E+00 ( 8.169eV) + 0.2732317E+00 ( 7.435eV) + 0.2346609E+00 ( 6.385eV) + 0.2098949E+00 ( 5.712eV) + 0.2036907E+00 ( 5.543eV) + 0.1832425E+00 ( 4.986eV) + 0.1824214E+00 ( 4.964eV) + 0.1672760E+00 ( 4.552eV) + 0.1554943E+00 ( 4.231eV) + -0.5639743E-01 ( -1.535eV) + -0.9272744E-01 ( -2.523eV) + -0.1148384E+00 ( -3.125eV) + -0.1290074E+00 ( -3.510eV) + -0.1357862E+00 ( -3.695eV) + -0.1424880E+00 ( -3.877eV) + -0.1739805E+00 ( -4.734eV) + -0.2277225E+00 ( -6.197eV) + -0.2519834E+00 ( -6.857eV) + -0.2839343E+00 ( -7.726eV) + -0.3090859E+00 ( -8.411eV) + -0.3984046E+00 ( -10.841eV) + + Total PSPW energy : -0.2085224622E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00088 0.00165 -0.00033 ) + 2 Si ( 0.00088 -0.00165 0.00033 ) + 3 Si ( 0.00053 -0.00137 0.00062 ) + 4 Si ( -0.00053 0.00137 -0.00062 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00101 -0.00129 -0.00214 ) + 7 Mg ( 0.00101 0.00129 0.00214 ) + 8 O ( 0.00049 0.00106 -0.00056 ) + 9 O ( -0.00049 -0.00106 0.00056 ) + 10 O ( 0.00327 -0.00020 -0.00321 ) + 11 O ( -0.00327 0.00020 0.00321 ) + 12 O ( -0.00126 -0.00375 0.00309 ) + 13 O ( 0.00126 0.00375 -0.00309 ) + 14 O ( -0.00079 -0.00055 0.00083 ) + 15 O ( 0.00079 0.00055 -0.00083 ) + 16 O ( 0.00430 0.00399 -0.00992 ) + 17 O ( -0.00430 -0.00399 0.00992 ) + 18 O ( -0.00581 -0.00169 0.00681 ) + 19 O ( 0.00581 0.00169 -0.00681 ) + 20 H ( -0.00145 -0.00002 0.00008 ) + 21 H ( 0.00145 0.00002 -0.00008 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.236967E-01 + |F|/nion = 0.112841E-02 + max|Fatom|= 0.115236E-01 ( 0.593eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00057 -0.00312 0.00457 ) + ( -0.00801 0.00493 -0.01630 ) + ( 0.00598 -0.01421 -0.00261 ) + =================================================== + |S| = 0.25095E-01 + pressure = 0.964E-03 au + = 0.284E+00 Mbar + = 0.284E+02 GPa + = 0.280E+06 atm + + + dE/da = 0.00039 + dE/db = 0.00493 + dE/dc = -0.00441 + dE/dalpha = 0.15746 + dE/dbeta = -0.04035 + dE/dgamma = 0.05702 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305710E+01 + main loop : 0.194646E+02 + epilogue : 0.390871E-01 + total : 0.225608E+02 + cputime/step: 0.221189E+00 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.136657E+00 0.155292E-02 + dot products : 0.351893E+01 0.399878E-01 + geodesic : 0.264676E+01 0.300768E-01 + ffm_dgemm : 0.480819E+00 0.546385E-02 + fmf_dgemm : 0.204131E+01 0.231967E-01 + m_diagonalize : 0.468044E-01 0.531869E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.310190E+00 0.352489E-02 + local pseudopotentials : 0.441599E-02 0.501817E-04 + non-local pseudopotentials : 0.448006E+01 0.509097E-01 + hartree potentials : 0.146692E-01 0.166695E-03 + ion-ion interaction : 0.213342E+01 0.242434E-01 + structure factors : 0.122075E+00 0.138721E-02 + phase factors : 0.820160E-04 0.932000E-06 + masking and packing : 0.425965E+00 0.484051E-02 + queue fft : 0.426297E+01 0.484429E-01 + queue fft (serial) : 0.222687E+01 0.253054E-01 + queue fft (message passing): 0.166742E+01 0.189480E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:47 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 139 -208.52246219 -1.3D-02 0.15746 0.03429 0.00019 0.00096 10291.5 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+02 grad=-5.1D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-2.3D+01 grad= 1.6D-01 step=-9.0D-03 + Forcing step in negative mode 3 eval=-2.2D+01 grad=-2.6D-02 step= 9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962721500822 48.00000000000000 3.7278499178228230E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.172 0.000 > + a2=< 0.000 10.968 0.000 > + a3=< -1.432 0.805 9.605 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.015 0.573 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.968 c= 9.745 + alpha= 85.263 beta= 98.323 gamma= 88.533 + omega= 708.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64274145 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085070283E+03 -0.15998E-03 0.26251E-01 + 20 -0.2085073694E+03 -0.48780E-05 0.16509E-04 + 30 -0.2085073838E+03 -0.30897E-06 0.43382E-06 + 40 -0.2085073847E+03 -0.22684E-07 0.20493E-07 + 50 -0.2085073848E+03 -0.14781E-08 0.84027E-09 + 60 -0.2085073848E+03 -0.62778E-09 0.15960E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085073848E+03 ( -0.99289E+01/ion) + total orbital energy: 0.2420593824E+02 ( 0.50429E+00/electron) + hartree energy : 0.4580636180E+02 ( 0.95430E+00/electron) + exc-corr energy : -0.5250673463E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2022881467E+03 ( -0.96328E+01/ion) + + kinetic (planewave) : 0.1474520929E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1437061910E+03 ( -0.29939E+01/electron) + V_nl (planewave) : -0.3264767131E+01 ( -0.68016E-01/electron) + V_Coul (planewave) : 0.9161272360E+02 ( 0.19086E+01/electron) + V_xc. (planewave) : -0.6788792014E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8358386255E+00 + + orbital energies: + 0.7045787E+00 ( 19.173eV) + 0.6076734E+00 ( 16.536eV) + 0.5785251E+00 ( 15.743eV) + 0.5648529E+00 ( 15.371eV) + 0.5601595E+00 ( 15.243eV) + 0.5467708E+00 ( 14.879eV) + 0.5447746E+00 ( 14.824eV) + 0.5425541E+00 ( 14.764eV) + 0.5303549E+00 ( 14.432eV) + 0.5158759E+00 ( 14.038eV) + 0.5052270E+00 ( 13.748eV) + 0.4951406E+00 ( 13.474eV) + 0.4678634E+00 ( 12.731eV) + 0.4656647E+00 ( 12.671eV) + 0.4620603E+00 ( 12.573eV) + 0.4331643E+00 ( 11.787eV) + 0.4243660E+00 ( 11.548eV) + 0.4188857E+00 ( 11.399eV) + 0.4045490E+00 ( 11.008eV) + 0.3910799E+00 ( 10.642eV) + 0.3625265E+00 ( 9.865eV) + 0.3548665E+00 ( 9.656eV) + 0.3399243E+00 ( 9.250eV) + 0.3292863E+00 ( 8.960eV) + 0.3195687E+00 ( 8.696eV) + 0.3192855E+00 ( 8.688eV) + 0.3166373E+00 ( 8.616eV) + 0.2994445E+00 ( 8.148eV) + 0.2752869E+00 ( 7.491eV) + 0.2343262E+00 ( 6.376eV) + 0.2082241E+00 ( 5.666eV) + 0.2041393E+00 ( 5.555eV) + 0.1833998E+00 ( 4.991eV) + 0.1829825E+00 ( 4.979eV) + 0.1681790E+00 ( 4.576eV) + 0.1574426E+00 ( 4.284eV) + -0.5659093E-01 ( -1.540eV) + -0.9215027E-01 ( -2.508eV) + -0.1162392E+00 ( -3.163eV) + -0.1286613E+00 ( -3.501eV) + -0.1360882E+00 ( -3.703eV) + -0.1445696E+00 ( -3.934eV) + -0.1733425E+00 ( -4.717eV) + -0.2269239E+00 ( -6.175eV) + -0.2520693E+00 ( -6.859eV) + -0.2856920E+00 ( -7.774eV) + -0.3059013E+00 ( -8.324eV) + -0.3984429E+00 ( -10.842eV) + + Total PSPW energy : -0.2085073848E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306009E+01 + main loop : 0.195450E+02 + epilogue : 0.368681E-01 + total : 0.226420E+02 + cputime/step: 0.164244E+00 ( 119 evalulations, 52 linesearches) + + +Time spent doing total step + FFTs : 0.147322E+00 0.123800E-02 + dot products : 0.426618E+01 0.358503E-01 + geodesic : 0.358109E+01 0.300932E-01 + ffm_dgemm : 0.626720E+00 0.526656E-02 + fmf_dgemm : 0.257272E+01 0.216195E-01 + m_diagonalize : 0.611696E-01 0.514030E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.419336E+00 0.352383E-02 + local pseudopotentials : 0.576973E-03 0.484851E-05 + non-local pseudopotentials : 0.522233E+01 0.438852E-01 + hartree potentials : 0.186856E-01 0.157022E-03 + ion-ion interaction : 0.177436E+01 0.149106E-01 + structure factors : 0.148299E+00 0.124621E-02 + phase factors : 0.579357E-04 0.486855E-06 + masking and packing : 0.534139E+00 0.448857E-02 + queue fft : 0.559544E+01 0.470205E-01 + queue fft (serial) : 0.297832E+01 0.250279E-01 + queue fft (message passing): 0.212600E+01 0.178655E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:09 2011 <<< + Line search: + step= 1.00 grad=-2.5D-03 hess= 1.8D-02 energy= -208.507385 mode=bracket + new step= 0.07 predicted energy= -208.522549 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970302412618 47.99999999999999 2.9697587381605217E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.145 0.000 > + a2=< 0.000 10.962 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.962 c= 9.745 + alpha= 85.821 beta= 98.238 gamma= 88.765 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249500 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085185257E+03 -0.13892E-03 0.22650E-01 + 20 -0.2085188231E+03 -0.40942E-05 0.13921E-04 + 30 -0.2085188345E+03 -0.22006E-06 0.27127E-06 + 40 -0.2085188352E+03 -0.16189E-07 0.13754E-07 + 50 -0.2085188352E+03 -0.75224E-09 0.49077E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188352E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419495335E+02 ( 0.50406E+00/electron) + hartree energy : 0.4606658648E+02 ( 0.95972E+00/electron) + exc-corr energy : -0.5250165359E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020284967E+03 ( -0.96204E+01/ion) + + kinetic (planewave) : 0.1474497290E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442365090E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3268491402E+01 ( -0.68094E-01/electron) + V_Coul (planewave) : 0.9213317297E+02 ( 0.19194E+01/electron) + V_xc. (planewave) : -0.6788294820E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359104929E+00 + + orbital energies: + 0.7042216E+00 ( 19.163eV) + 0.6094488E+00 ( 16.584eV) + 0.5789551E+00 ( 15.754eV) + 0.5634903E+00 ( 15.333eV) + 0.5575852E+00 ( 15.173eV) + 0.5446787E+00 ( 14.822eV) + 0.5442623E+00 ( 14.810eV) + 0.5435503E+00 ( 14.791eV) + 0.5304534E+00 ( 14.434eV) + 0.5154872E+00 ( 14.027eV) + 0.5056904E+00 ( 13.761eV) + 0.4951013E+00 ( 13.472eV) + 0.4708780E+00 ( 12.813eV) + 0.4659390E+00 ( 12.679eV) + 0.4639705E+00 ( 12.625eV) + 0.4325586E+00 ( 11.771eV) + 0.4241704E+00 ( 11.542eV) + 0.4195773E+00 ( 11.417eV) + 0.4034333E+00 ( 10.978eV) + 0.3900935E+00 ( 10.615eV) + 0.3617631E+00 ( 9.844eV) + 0.3543345E+00 ( 9.642eV) + 0.3399282E+00 ( 9.250eV) + 0.3273609E+00 ( 8.908eV) + 0.3203537E+00 ( 8.717eV) + 0.3198045E+00 ( 8.702eV) + 0.3167914E+00 ( 8.620eV) + 0.3001601E+00 ( 8.168eV) + 0.2733689E+00 ( 7.439eV) + 0.2346318E+00 ( 6.385eV) + 0.2097838E+00 ( 5.709eV) + 0.2037022E+00 ( 5.543eV) + 0.1832628E+00 ( 4.987eV) + 0.1824270E+00 ( 4.964eV) + 0.1673926E+00 ( 4.555eV) + 0.1555733E+00 ( 4.233eV) + -0.5648508E-01 ( -1.537eV) + -0.9264218E-01 ( -2.521eV) + -0.1149947E+00 ( -3.129eV) + -0.1289663E+00 ( -3.509eV) + -0.1358543E+00 ( -3.697eV) + -0.1426251E+00 ( -3.881eV) + -0.1739883E+00 ( -4.735eV) + -0.2276921E+00 ( -6.196eV) + -0.2520046E+00 ( -6.857eV) + -0.2840842E+00 ( -7.730eV) + -0.3089345E+00 ( -8.407eV) + -0.3984357E+00 ( -10.842eV) + + Total PSPW energy : -0.2085188352E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305844E+01 + main loop : 0.180786E+02 + epilogue : 0.385580E-01 + total : 0.211756E+02 + cputime/step: 0.159988E+00 ( 113 evalulations, 50 linesearches) + + +Time spent doing total step + FFTs : 0.138950E+00 0.122965E-02 + dot products : 0.388355E+01 0.343677E-01 + geodesic : 0.339173E+01 0.300153E-01 + ffm_dgemm : 0.602687E+00 0.533351E-02 + fmf_dgemm : 0.246924E+01 0.218517E-01 + m_diagonalize : 0.591240E-01 0.523221E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.398045E+00 0.352252E-02 + local pseudopotentials : 0.560999E-03 0.496459E-05 + non-local pseudopotentials : 0.472876E+01 0.418474E-01 + hartree potentials : 0.177028E-01 0.156662E-03 + ion-ion interaction : 0.147827E+01 0.130820E-01 + structure factors : 0.129535E+00 0.114633E-02 + phase factors : 0.591278E-04 0.523255E-06 + masking and packing : 0.507478E+00 0.449096E-02 + queue fft : 0.529157E+01 0.468281E-01 + queue fft (serial) : 0.282989E+01 0.250433E-01 + queue fft (message passing): 0.199939E+01 0.176937E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.705 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.853 beta= 98.234 gamma= 88.778 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64248301 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225030E+03 -0.61641E-06 0.79582E-04 + 20 -0.2085225043E+03 -0.15645E-07 0.61982E-07 + 30 -0.2085225043E+03 -0.10149E-08 0.78263E-09 + 40 -0.2085225043E+03 -0.90381E-09 0.37614E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225043E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419461956E+02 ( 0.50405E+00/electron) + hartree energy : 0.4608544087E+02 ( 0.96011E+00/electron) + exc-corr energy : -0.5250211177E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020132255E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474592429E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442773045E+03 ( -0.30058E+01/electron) + V_nl (planewave) : -0.3274546330E+01 ( -0.68220E-01/electron) + V_Coul (planewave) : 0.9217088175E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788365426E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359233433E+00 + + orbital energies: + 0.7041770E+00 ( 19.162eV) + 0.6095805E+00 ( 16.588eV) + 0.5791538E+00 ( 15.760eV) + 0.5635156E+00 ( 15.334eV) + 0.5576207E+00 ( 15.174eV) + 0.5447150E+00 ( 14.823eV) + 0.5440324E+00 ( 14.804eV) + 0.5434283E+00 ( 14.788eV) + 0.5303311E+00 ( 14.431eV) + 0.5155447E+00 ( 14.029eV) + 0.5056502E+00 ( 13.760eV) + 0.4950757E+00 ( 13.472eV) + 0.4710799E+00 ( 12.819eV) + 0.4657898E+00 ( 12.675eV) + 0.4640519E+00 ( 12.628eV) + 0.4325078E+00 ( 11.769eV) + 0.4240533E+00 ( 11.539eV) + 0.4196569E+00 ( 11.420eV) + 0.4034107E+00 ( 10.977eV) + 0.3898161E+00 ( 10.608eV) + 0.3616710E+00 ( 9.842eV) + 0.3542917E+00 ( 9.641eV) + 0.3399643E+00 ( 9.251eV) + 0.3273573E+00 ( 8.908eV) + 0.3204250E+00 ( 8.719eV) + 0.3198746E+00 ( 8.704eV) + 0.3167037E+00 ( 8.618eV) + 0.3001833E+00 ( 8.168eV) + 0.2732623E+00 ( 7.436eV) + 0.2346554E+00 ( 6.385eV) + 0.2098710E+00 ( 5.711eV) + 0.2036963E+00 ( 5.543eV) + 0.1832491E+00 ( 4.987eV) + 0.1824340E+00 ( 4.964eV) + 0.1672879E+00 ( 4.552eV) + 0.1555313E+00 ( 4.232eV) + -0.5640432E-01 ( -1.535eV) + -0.9271620E-01 ( -2.523eV) + -0.1148606E+00 ( -3.126eV) + -0.1289963E+00 ( -3.510eV) + -0.1357884E+00 ( -3.695eV) + -0.1425194E+00 ( -3.878eV) + -0.1739675E+00 ( -4.734eV) + -0.2277074E+00 ( -6.196eV) + -0.2519823E+00 ( -6.857eV) + -0.2839632E+00 ( -7.727eV) + -0.3090315E+00 ( -8.409eV) + -0.3984030E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225043E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304454E+01 + main loop : 0.120477E+02 + epilogue : 0.388510E-01 + total : 0.151311E+02 + cputime/step: 0.169686E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.897338E-01 0.126386E-02 + dot products : 0.252750E+01 0.355986E-01 + geodesic : 0.205738E+01 0.289772E-01 + ffm_dgemm : 0.373553E+00 0.526131E-02 + fmf_dgemm : 0.160594E+01 0.226189E-01 + m_diagonalize : 0.369964E-01 0.521076E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.249765E+00 0.351781E-02 + local pseudopotentials : 0.545025E-03 0.767641E-05 + non-local pseudopotentials : 0.328787E+01 0.463080E-01 + hartree potentials : 0.114248E-01 0.160912E-03 + ion-ion interaction : 0.118289E+01 0.166605E-01 + structure factors : 0.951879E-01 0.134067E-02 + phase factors : 0.650883E-04 0.916736E-06 + masking and packing : 0.333546E+00 0.469783E-02 + queue fft : 0.342252E+01 0.482045E-01 + queue fft (serial) : 0.179405E+01 0.252683E-01 + queue fft (message passing): 0.133298E+01 0.187744E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:46 2011 <<< +warning: line search wanted E= -208.522549 found E= -208.518835 Backtracked to alpha= 0.02 + + -------- + Step 140 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95737865 5.49608760 3.04473064 + 2 Si 14.0000 4.35543631 6.31334265 6.57154679 + 3 Si 14.0000 1.96435846 9.99443599 3.33851734 + 4 Si 14.0000 3.34845650 1.81499426 6.27776010 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21231684 9.13917702 8.73405007 + 7 Mg 12.0000 4.10049812 2.67025323 0.88222737 + 8 O 8.0000 0.09888114 8.30192971 1.64421639 + 9 O 8.0000 5.21393382 3.50750054 7.97206105 + 10 O 8.0000 3.45473362 7.26624086 3.45214670 + 11 O 8.0000 1.85808134 4.54318939 6.16413074 + 12 O 8.0000 0.54463829 5.82297913 9.55306716 + 13 O 8.0000 4.76817668 5.98645112 0.06321028 + 14 O 8.0000 1.25904748 2.12988140 2.34729236 + 15 O 8.0000 4.05376748 9.67954885 7.26898508 + 16 O 8.0000 4.58664650 11.32012046 3.58709356 + 17 O 8.0000 0.72616847 0.48930979 6.02918388 + 18 O 8.0000 0.11440053 7.69815744 5.62517090 + 19 O 8.0000 5.19841443 4.11127281 3.99110654 + 20 H 1.0000 5.58232117 9.26922668 4.86003202 + 21 H 1.0000 -0.26950621 2.54020357 4.75624541 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.705 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.853 beta= 98.234 gamma= 88.778 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:46 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.705 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.853 beta= 98.234 gamma= 88.778 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64248301 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225043E+03 -0.34007E-09 0.35615E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225043E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419461952E+02 ( 0.50405E+00/electron) + hartree energy : 0.4608544083E+02 ( 0.96011E+00/electron) + exc-corr energy : -0.5250211174E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020132255E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474592427E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442773047E+03 ( -0.30058E+01/electron) + V_nl (planewave) : -0.3274545910E+01 ( -0.68220E-01/electron) + V_Coul (planewave) : 0.9217088165E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788365424E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359233435E+00 + + orbital energies: + 0.7041770E+00 ( 19.162eV) + 0.6095805E+00 ( 16.588eV) + 0.5791538E+00 ( 15.760eV) + 0.5635156E+00 ( 15.334eV) + 0.5576207E+00 ( 15.174eV) + 0.5447150E+00 ( 14.823eV) + 0.5440324E+00 ( 14.804eV) + 0.5434283E+00 ( 14.788eV) + 0.5303311E+00 ( 14.431eV) + 0.5155447E+00 ( 14.029eV) + 0.5056502E+00 ( 13.760eV) + 0.4950757E+00 ( 13.472eV) + 0.4710799E+00 ( 12.819eV) + 0.4657898E+00 ( 12.675eV) + 0.4640519E+00 ( 12.628eV) + 0.4325078E+00 ( 11.769eV) + 0.4240533E+00 ( 11.539eV) + 0.4196569E+00 ( 11.420eV) + 0.4034107E+00 ( 10.977eV) + 0.3898161E+00 ( 10.608eV) + 0.3616710E+00 ( 9.842eV) + 0.3542916E+00 ( 9.641eV) + 0.3399643E+00 ( 9.251eV) + 0.3273573E+00 ( 8.908eV) + 0.3204250E+00 ( 8.719eV) + 0.3198746E+00 ( 8.704eV) + 0.3167037E+00 ( 8.618eV) + 0.3001833E+00 ( 8.168eV) + 0.2732623E+00 ( 7.436eV) + 0.2346554E+00 ( 6.385eV) + 0.2098710E+00 ( 5.711eV) + 0.2036963E+00 ( 5.543eV) + 0.1832491E+00 ( 4.987eV) + 0.1824340E+00 ( 4.964eV) + 0.1672879E+00 ( 4.552eV) + 0.1555313E+00 ( 4.232eV) + -0.5640429E-01 ( -1.535eV) + -0.9271621E-01 ( -2.523eV) + -0.1148606E+00 ( -3.126eV) + -0.1289963E+00 ( -3.510eV) + -0.1357884E+00 ( -3.695eV) + -0.1425194E+00 ( -3.878eV) + -0.1739675E+00 ( -4.734eV) + -0.2277074E+00 ( -6.196eV) + -0.2519823E+00 ( -6.857eV) + -0.2839632E+00 ( -7.727eV) + -0.3090315E+00 ( -8.409eV) + -0.3984029E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225043E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00091 0.00169 -0.00036 ) + 2 Si ( 0.00091 -0.00169 0.00036 ) + 3 Si ( 0.00055 -0.00135 0.00067 ) + 4 Si ( -0.00055 0.00135 -0.00067 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00109 -0.00130 -0.00210 ) + 7 Mg ( 0.00109 0.00130 0.00210 ) + 8 O ( 0.00052 0.00076 -0.00024 ) + 9 O ( -0.00052 -0.00076 0.00024 ) + 10 O ( 0.00334 -0.00010 -0.00330 ) + 11 O ( -0.00334 0.00010 0.00330 ) + 12 O ( -0.00123 -0.00335 0.00267 ) + 13 O ( 0.00123 0.00335 -0.00267 ) + 14 O ( -0.00086 -0.00066 0.00113 ) + 15 O ( 0.00086 0.00066 -0.00113 ) + 16 O ( 0.00418 0.00381 -0.00969 ) + 17 O ( -0.00418 -0.00381 0.00969 ) + 18 O ( -0.00579 -0.00193 0.00700 ) + 19 O ( 0.00579 0.00193 -0.00700 ) + 20 H ( -0.00146 0.00002 0.00004 ) + 21 H ( 0.00146 -0.00002 -0.00004 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.233724E-01 + |F|/nion = 0.111297E-02 + max|Fatom|= 0.112193E-01 ( 0.577eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00066 -0.00300 0.00453 ) + ( -0.00774 0.00489 -0.01592 ) + ( 0.00592 -0.01387 -0.00269 ) + =================================================== + |S| = 0.24535E-01 + pressure = 0.955E-03 au + = 0.281E+00 Mbar + = 0.281E+02 GPa + = 0.277E+06 atm + + + dE/da = 0.00050 + dE/db = 0.00489 + dE/dc = -0.00446 + dE/dalpha = 0.15368 + dE/dbeta = -0.03991 + dE/dgamma = 0.05517 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224525E+00 + main loop : 0.570788E+01 + epilogue : 0.376401E-01 + total : 0.597004E+01 + cputime/step: 0.142697E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339160E-01 0.847900E-02 + dot products : 0.478671E+00 0.119668E+00 + geodesic : 0.447268E-01 0.111817E-01 + ffm_dgemm : 0.133920E-01 0.334799E-02 + fmf_dgemm : 0.410774E-01 0.102693E-01 + m_diagonalize : 0.243402E-02 0.608504E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140870E-01 0.352174E-02 + local pseudopotentials : 0.444412E-02 0.111103E-02 + non-local pseudopotentials : 0.710366E+00 0.177591E+00 + hartree potentials : 0.646353E-03 0.161588E-03 + ion-ion interaction : 0.124298E+01 0.310744E+00 + structure factors : 0.313871E-01 0.784677E-02 + phase factors : 0.820160E-04 0.205040E-04 + masking and packing : 0.453029E-01 0.113257E-01 + queue fft : 0.190749E+00 0.476873E-01 + queue fft (serial) : 0.101029E+00 0.252573E-01 + queue fft (message passing): 0.735357E-01 0.183839E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:52 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 140 -208.52250431 -4.2D-05 0.15368 0.03365 0.00003 0.00018 10356.4 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+01 grad= 5.7D-03 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.5D+01 grad= 1.5D-01 step=-9.5D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962760337823 47.99999999999999 3.7239662177057653E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.168 0.000 > + a2=< 0.000 10.952 0.000 > + a3=< -1.431 0.802 9.606 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.014 0.574 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.724 b= 10.952 c= 9.745 + alpha= 85.277 beta= 98.324 gamma= 88.565 + omega= 707.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64328322 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084995482E+03 -0.60308E-04 0.77744E-02 + 20 -0.2084996692E+03 -0.14978E-05 0.48271E-05 + 30 -0.2084996735E+03 -0.84366E-07 0.11567E-06 + 40 -0.2084996737E+03 -0.59357E-08 0.52299E-08 + 50 -0.2084996738E+03 -0.82676E-09 0.19413E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084996738E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2429788995E+02 ( 0.50621E+00/electron) + hartree energy : 0.4596418476E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5252024303E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.2022193596E+03 ( -0.96295E+01/ion) + + kinetic (planewave) : 0.1475155779E+03 ( 0.30732E+01/electron) + V_local (planewave) : -0.1439679601E+03 ( -0.29993E+01/electron) + V_nl (planewave) : -0.3271873613E+01 ( -0.68164E-01/electron) + V_Coul (planewave) : 0.9192836951E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6790622371E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8352859386E+00 + + orbital energies: + 0.7045511E+00 ( 19.172eV) + 0.6100675E+00 ( 16.601eV) + 0.5799484E+00 ( 15.781eV) + 0.5661786E+00 ( 15.407eV) + 0.5613466E+00 ( 15.275eV) + 0.5471668E+00 ( 14.889eV) + 0.5463791E+00 ( 14.868eV) + 0.5441224E+00 ( 14.806eV) + 0.5319413E+00 ( 14.475eV) + 0.5174885E+00 ( 14.082eV) + 0.5061765E+00 ( 13.774eV) + 0.4953757E+00 ( 13.480eV) + 0.4705560E+00 ( 12.805eV) + 0.4670398E+00 ( 12.709eV) + 0.4640035E+00 ( 12.626eV) + 0.4345889E+00 ( 11.826eV) + 0.4257050E+00 ( 11.584eV) + 0.4209490E+00 ( 11.455eV) + 0.4046728E+00 ( 11.012eV) + 0.3918222E+00 ( 10.662eV) + 0.3628582E+00 ( 9.874eV) + 0.3548995E+00 ( 9.657eV) + 0.3407398E+00 ( 9.272eV) + 0.3295496E+00 ( 8.968eV) + 0.3204083E+00 ( 8.719eV) + 0.3201160E+00 ( 8.711eV) + 0.3178913E+00 ( 8.650eV) + 0.3005197E+00 ( 8.178eV) + 0.2751832E+00 ( 7.488eV) + 0.2355339E+00 ( 6.409eV) + 0.2094886E+00 ( 5.701eV) + 0.2048351E+00 ( 5.574eV) + 0.1840575E+00 ( 5.008eV) + 0.1837655E+00 ( 5.001eV) + 0.1683910E+00 ( 4.582eV) + 0.1573107E+00 ( 4.281eV) + -0.5500132E-01 ( -1.497eV) + -0.9098276E-01 ( -2.476eV) + -0.1145175E+00 ( -3.116eV) + -0.1283856E+00 ( -3.494eV) + -0.1349784E+00 ( -3.673eV) + -0.1430420E+00 ( -3.892eV) + -0.1732712E+00 ( -4.715eV) + -0.2269215E+00 ( -6.175eV) + -0.2512878E+00 ( -6.838eV) + -0.2841867E+00 ( -7.733eV) + -0.3061483E+00 ( -8.331eV) + -0.3979593E+00 ( -10.829eV) + + Total PSPW energy : -0.2084996738E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305771E+01 + main loop : 0.173510E+02 + epilogue : 0.374498E-01 + total : 0.204461E+02 + cputime/step: 0.165247E+00 ( 105 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.130662E+00 0.124440E-02 + dot products : 0.360301E+01 0.343144E-01 + geodesic : 0.331195E+01 0.315424E-01 + ffm_dgemm : 0.560261E+00 0.533582E-02 + fmf_dgemm : 0.250298E+01 0.238379E-01 + m_diagonalize : 0.553412E-01 0.527059E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.369556E+00 0.351959E-02 + local pseudopotentials : 0.560999E-03 0.534285E-05 + non-local pseudopotentials : 0.462034E+01 0.440033E-01 + hartree potentials : 0.167110E-01 0.159152E-03 + ion-ion interaction : 0.147844E+01 0.140803E-01 + structure factors : 0.126548E+00 0.120522E-02 + phase factors : 0.689030E-04 0.656219E-06 + masking and packing : 0.475821E+00 0.453163E-02 + queue fft : 0.499958E+01 0.476150E-01 + queue fft (serial) : 0.265564E+01 0.252918E-01 + queue fft (message passing): 0.191478E+01 0.182360E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:12 2011 <<< + Line search: + step= 1.00 grad=-2.2D-03 hess= 2.5D-02 energy= -208.499674 mode=bracket + new step= 0.04 predicted energy= -208.522551 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979533702736 48.00000000000000 2.0466297264221112E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.709 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.828 beta= 98.237 gamma= 88.769 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251618 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085186906E+03 -0.55133E-04 0.71378E-02 + 20 -0.2085188025E+03 -0.13506E-05 0.43252E-05 + 30 -0.2085188061E+03 -0.67796E-07 0.89593E-07 + 40 -0.2085188063E+03 -0.49788E-08 0.41293E-08 + 50 -0.2085188063E+03 -0.94700E-09 0.13955E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188063E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419878084E+02 ( 0.50414E+00/electron) + hartree energy : 0.4607700281E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5250224953E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020221067E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474533865E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442555707E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3269268736E+01 ( -0.68110E-01/electron) + V_Coul (planewave) : 0.9215400563E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788377189E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358886058E+00 + + orbital energies: + 0.7042161E+00 ( 19.163eV) + 0.6095709E+00 ( 16.587eV) + 0.5790348E+00 ( 15.756eV) + 0.5635462E+00 ( 15.335eV) + 0.5576422E+00 ( 15.174eV) + 0.5447455E+00 ( 14.823eV) + 0.5443294E+00 ( 14.812eV) + 0.5435392E+00 ( 14.791eV) + 0.5305130E+00 ( 14.436eV) + 0.5155458E+00 ( 14.029eV) + 0.5057222E+00 ( 13.762eV) + 0.4950972E+00 ( 13.472eV) + 0.4710097E+00 ( 12.817eV) + 0.4660029E+00 ( 12.681eV) + 0.4640714E+00 ( 12.628eV) + 0.4326145E+00 ( 11.772eV) + 0.4242233E+00 ( 11.544eV) + 0.4196864E+00 ( 11.420eV) + 0.4034427E+00 ( 10.978eV) + 0.3901073E+00 ( 10.615eV) + 0.3617758E+00 ( 9.844eV) + 0.3543377E+00 ( 9.642eV) + 0.3399546E+00 ( 9.251eV) + 0.3273476E+00 ( 8.908eV) + 0.3204303E+00 ( 8.719eV) + 0.3198315E+00 ( 8.703eV) + 0.3168358E+00 ( 8.622eV) + 0.3001988E+00 ( 8.169eV) + 0.2733390E+00 ( 7.438eV) + 0.2346880E+00 ( 6.386eV) + 0.2098527E+00 ( 5.710eV) + 0.2037310E+00 ( 5.544eV) + 0.1832732E+00 ( 4.987eV) + 0.1824626E+00 ( 4.965eV) + 0.1673933E+00 ( 4.555eV) + 0.1555478E+00 ( 4.233eV) + -0.5640480E-01 ( -1.535eV) + -0.9259556E-01 ( -2.520eV) + -0.1149019E+00 ( -3.127eV) + -0.1289635E+00 ( -3.509eV) + -0.1358041E+00 ( -3.695eV) + -0.1425453E+00 ( -3.879eV) + -0.1739908E+00 ( -4.735eV) + -0.2276978E+00 ( -6.196eV) + -0.2519716E+00 ( -6.857eV) + -0.2840042E+00 ( -7.728eV) + -0.3089734E+00 ( -8.408eV) + -0.3984170E+00 ( -10.842eV) + + Total PSPW energy : -0.2085188063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305954E+01 + main loop : 0.173500E+02 + epilogue : 0.377679E-01 + total : 0.204473E+02 + cputime/step: 0.165238E+00 ( 105 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.131063E+00 0.124822E-02 + dot products : 0.382789E+01 0.364561E-01 + geodesic : 0.309129E+01 0.294408E-01 + ffm_dgemm : 0.556287E+00 0.529797E-02 + fmf_dgemm : 0.229511E+01 0.218582E-01 + m_diagonalize : 0.543053E-01 0.517193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.369878E+00 0.352265E-02 + local pseudopotentials : 0.585079E-03 0.557218E-05 + non-local pseudopotentials : 0.475024E+01 0.452404E-01 + hartree potentials : 0.166233E-01 0.158317E-03 + ion-ion interaction : 0.147842E+01 0.140802E-01 + structure factors : 0.128150E+00 0.122048E-02 + phase factors : 0.729561E-04 0.694820E-06 + masking and packing : 0.482655E+00 0.459671E-02 + queue fft : 0.500277E+01 0.476454E-01 + queue fft (serial) : 0.263542E+01 0.250992E-01 + queue fft (message passing): 0.192413E+01 0.183251E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.847 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249129 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225270E+03 -0.18536E-06 0.14014E-04 + 20 -0.2085225274E+03 -0.42068E-08 0.16127E-07 + 30 -0.2085225274E+03 -0.96684E-09 0.23535E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225274E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419565091E+02 ( 0.50408E+00/electron) + hartree energy : 0.4608433775E+02 ( 0.96009E+00/electron) + exc-corr energy : -0.5250234848E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020154456E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474604443E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442746494E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274865982E+01 ( -0.68226E-01/electron) + V_Coul (planewave) : 0.9216867551E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788395357E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359176861E+00 + + orbital energies: + 0.7041800E+00 ( 19.162eV) + 0.6095873E+00 ( 16.588eV) + 0.5791633E+00 ( 15.760eV) + 0.5635319E+00 ( 15.335eV) + 0.5576335E+00 ( 15.174eV) + 0.5447242E+00 ( 14.823eV) + 0.5440422E+00 ( 14.804eV) + 0.5434636E+00 ( 14.789eV) + 0.5303482E+00 ( 14.432eV) + 0.5155682E+00 ( 14.029eV) + 0.5056580E+00 ( 13.760eV) + 0.4950830E+00 ( 13.472eV) + 0.4710806E+00 ( 12.819eV) + 0.4657988E+00 ( 12.675eV) + 0.4640548E+00 ( 12.628eV) + 0.4325250E+00 ( 11.770eV) + 0.4240645E+00 ( 11.539eV) + 0.4196611E+00 ( 11.420eV) + 0.4034204E+00 ( 10.978eV) + 0.3898355E+00 ( 10.608eV) + 0.3616798E+00 ( 9.842eV) + 0.3542931E+00 ( 9.641eV) + 0.3399741E+00 ( 9.251eV) + 0.3273824E+00 ( 8.909eV) + 0.3204172E+00 ( 8.719eV) + 0.3198785E+00 ( 8.704eV) + 0.3167186E+00 ( 8.618eV) + 0.3001892E+00 ( 8.169eV) + 0.2732778E+00 ( 7.436eV) + 0.2346653E+00 ( 6.386eV) + 0.2098704E+00 ( 5.711eV) + 0.2037081E+00 ( 5.543eV) + 0.1832565E+00 ( 4.987eV) + 0.1824524E+00 ( 4.965eV) + 0.1672975E+00 ( 4.552eV) + 0.1555545E+00 ( 4.233eV) + -0.5638686E-01 ( -1.534eV) + -0.9269606E-01 ( -2.522eV) + -0.1148541E+00 ( -3.125eV) + -0.1289873E+00 ( -3.510eV) + -0.1357776E+00 ( -3.695eV) + -0.1425232E+00 ( -3.878eV) + -0.1739582E+00 ( -4.734eV) + -0.2276975E+00 ( -6.196eV) + -0.2519731E+00 ( -6.857eV) + -0.2839651E+00 ( -7.727eV) + -0.3089983E+00 ( -8.408eV) + -0.3983966E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225274E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304474E+01 + main loop : 0.925017E+01 + epilogue : 0.385740E-01 + total : 0.123335E+02 + cputime/step: 0.162284E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.716240E-01 0.125656E-02 + dot products : 0.185729E+01 0.325841E-01 + geodesic : 0.172182E+01 0.302074E-01 + ffm_dgemm : 0.296863E+00 0.520812E-02 + fmf_dgemm : 0.126579E+01 0.222068E-01 + m_diagonalize : 0.297914E-01 0.522655E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200510E+00 0.351772E-02 + local pseudopotentials : 0.555038E-03 0.973752E-05 + non-local pseudopotentials : 0.235134E+01 0.412517E-01 + hartree potentials : 0.902343E-02 0.158306E-03 + ion-ion interaction : 0.887363E+00 0.155678E-01 + structure factors : 0.713358E-01 0.125151E-02 + phase factors : 0.600815E-04 0.105406E-05 + masking and packing : 0.259490E+00 0.455245E-02 + queue fft : 0.265956E+01 0.466590E-01 + queue fft (serial) : 0.143212E+01 0.251250E-01 + queue fft (message passing): 0.100225E+01 0.175833E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:45 2011 <<< +warning: line search wanted E= -208.522551 found E= -208.518806 Backtracked to alpha= 0.01 + + -------- + Step 141 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95728188 5.49645978 3.04476298 + 2 Si 14.0000 4.35530113 6.31419759 6.57140613 + 3 Si 14.0000 1.96431448 9.99477551 3.33846696 + 4 Si 14.0000 3.34826853 1.81588186 6.27770214 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21205443 9.14010829 8.73390265 + 7 Mg 12.0000 4.10052858 2.67054908 0.88226646 + 8 O 8.0000 0.09887130 8.30208163 1.64411900 + 9 O 8.0000 5.21371171 3.50857575 7.97205011 + 10 O 8.0000 3.45471183 7.26668289 3.45206691 + 11 O 8.0000 1.85787118 4.54397448 6.16410219 + 12 O 8.0000 0.54436980 5.82393968 9.55313679 + 13 O 8.0000 4.76821321 5.98671769 0.06303232 + 14 O 8.0000 1.25899368 2.13035283 2.34720170 + 15 O 8.0000 4.05358933 9.68030454 7.26896740 + 16 O 8.0000 4.58655217 11.32065553 3.58699792 + 17 O 8.0000 0.72603084 0.49000184 6.02917118 + 18 O 8.0000 0.11422518 7.69882038 5.62500171 + 19 O 8.0000 5.19835783 4.11183699 3.99116739 + 20 H 1.0000 5.58214860 9.27005185 4.85998829 + 21 H 1.0000 -0.26956559 2.54060552 4.75618081 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.847 beta= 98.235 gamma= 88.776 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:45 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.847 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249129 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225274E+03 -0.47810E-09 0.41665E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225274E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419565117E+02 ( 0.50408E+00/electron) + hartree energy : 0.4608433803E+02 ( 0.96009E+00/electron) + exc-corr energy : -0.5250234850E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020154456E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474604431E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442746488E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274865540E+01 ( -0.68226E-01/electron) + V_Coul (planewave) : 0.9216867605E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788395361E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359176830E+00 + + orbital energies: + 0.7041800E+00 ( 19.162eV) + 0.6095873E+00 ( 16.588eV) + 0.5791633E+00 ( 15.760eV) + 0.5635319E+00 ( 15.335eV) + 0.5576335E+00 ( 15.174eV) + 0.5447242E+00 ( 14.823eV) + 0.5440422E+00 ( 14.804eV) + 0.5434636E+00 ( 14.789eV) + 0.5303482E+00 ( 14.432eV) + 0.5155682E+00 ( 14.029eV) + 0.5056580E+00 ( 13.760eV) + 0.4950830E+00 ( 13.472eV) + 0.4710806E+00 ( 12.819eV) + 0.4657988E+00 ( 12.675eV) + 0.4640548E+00 ( 12.628eV) + 0.4325250E+00 ( 11.770eV) + 0.4240645E+00 ( 11.539eV) + 0.4196611E+00 ( 11.420eV) + 0.4034204E+00 ( 10.978eV) + 0.3898355E+00 ( 10.608eV) + 0.3616798E+00 ( 9.842eV) + 0.3542931E+00 ( 9.641eV) + 0.3399741E+00 ( 9.251eV) + 0.3273824E+00 ( 8.909eV) + 0.3204172E+00 ( 8.719eV) + 0.3198785E+00 ( 8.704eV) + 0.3167186E+00 ( 8.618eV) + 0.3001892E+00 ( 8.169eV) + 0.2732777E+00 ( 7.436eV) + 0.2346653E+00 ( 6.386eV) + 0.2098704E+00 ( 5.711eV) + 0.2037081E+00 ( 5.543eV) + 0.1832565E+00 ( 4.987eV) + 0.1824524E+00 ( 4.965eV) + 0.1672975E+00 ( 4.552eV) + 0.1555545E+00 ( 4.233eV) + -0.5638684E-01 ( -1.534eV) + -0.9269603E-01 ( -2.522eV) + -0.1148541E+00 ( -3.125eV) + -0.1289873E+00 ( -3.510eV) + -0.1357776E+00 ( -3.695eV) + -0.1425231E+00 ( -3.878eV) + -0.1739582E+00 ( -4.734eV) + -0.2276975E+00 ( -6.196eV) + -0.2519731E+00 ( -6.857eV) + -0.2839651E+00 ( -7.727eV) + -0.3089983E+00 ( -8.408eV) + -0.3983966E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225274E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00090 0.00168 -0.00038 ) + 2 Si ( 0.00090 -0.00168 0.00038 ) + 3 Si ( 0.00054 -0.00133 0.00070 ) + 4 Si ( -0.00054 0.00133 -0.00070 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00112 -0.00129 -0.00209 ) + 7 Mg ( 0.00112 0.00129 0.00209 ) + 8 O ( 0.00052 0.00071 -0.00017 ) + 9 O ( -0.00052 -0.00071 0.00017 ) + 10 O ( 0.00335 -0.00010 -0.00332 ) + 11 O ( -0.00335 0.00010 0.00332 ) + 12 O ( -0.00122 -0.00321 0.00256 ) + 13 O ( 0.00122 0.00321 -0.00256 ) + 14 O ( -0.00087 -0.00071 0.00119 ) + 15 O ( 0.00087 0.00071 -0.00119 ) + 16 O ( 0.00416 0.00376 -0.00964 ) + 17 O ( -0.00416 -0.00376 0.00964 ) + 18 O ( -0.00575 -0.00197 0.00705 ) + 19 O ( 0.00575 0.00197 -0.00705 ) + 20 H ( -0.00146 0.00003 0.00003 ) + 21 H ( 0.00146 -0.00003 -0.00003 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.232818E-01 + |F|/nion = 0.110866E-02 + max|Fatom|= 0.111517E-01 ( 0.573eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00066 -0.00292 0.00450 ) + ( -0.00758 0.00480 -0.01571 ) + ( 0.00586 -0.01368 -0.00276 ) + =================================================== + |S| = 0.24195E-01 + pressure = 0.902E-03 au + = 0.265E+00 Mbar + = 0.265E+02 GPa + = 0.262E+06 atm + + + dE/da = 0.00050 + dE/db = 0.00480 + dE/dc = -0.00451 + dE/dalpha = 0.15155 + dE/dbeta = -0.03951 + dE/dgamma = 0.05404 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224061E+00 + main loop : 0.557736E+01 + epilogue : 0.373800E-01 + total : 0.583880E+01 + cputime/step: 0.139434E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.333099E-01 0.832748E-02 + dot products : 0.365821E+00 0.914552E-01 + geodesic : 0.455256E-01 0.113814E-01 + ffm_dgemm : 0.133030E-01 0.332576E-02 + fmf_dgemm : 0.411093E-01 0.102773E-01 + m_diagonalize : 0.238895E-02 0.597239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141149E-01 0.352871E-02 + local pseudopotentials : 0.441909E-02 0.110477E-02 + non-local pseudopotentials : 0.581715E+00 0.145429E+00 + hartree potentials : 0.653744E-03 0.163436E-03 + ion-ion interaction : 0.124306E+01 0.310765E+00 + structure factors : 0.312731E-01 0.781828E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.443776E-01 0.110944E-01 + queue fft : 0.185598E+00 0.463995E-01 + queue fft (serial) : 0.100524E+00 0.251310E-01 + queue fft (message passing): 0.692775E-01 0.173194E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 141 -208.52252738 -2.3D-05 0.15155 0.03338 0.00002 0.00011 10415.5 + ok ok + + Forcing step in negative mode 1 eval=-5.3D+00 grad=-5.9D-03 step= 9.0D-03 + Restricting overall step due to large component. alpha= 1.00 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99870447826597 47.99999999999999 1.2955217340291370E-003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.722 0.160 0.000 > + a2=< 0.000 10.967 0.000 > + a3=< -1.437 1.129 9.572 > + reciprocal: b1=< 0.935 0.000 0.140 > + b2=< -0.014 0.573 -0.070 > + b3=< 0.000 0.000 0.656 > + lattice: a= 6.724 b= 10.967 c= 9.745 + alpha= 83.347 beta= 98.318 gamma= 88.634 + omega= 705.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1611 waves 1611 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1611 waves 1611 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64464141 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084573793E+03 -0.34596E-03 0.18980E-01 + 20 -0.2084579697E+03 -0.48273E-05 0.16599E-04 + 30 -0.2084579808E+03 -0.20016E-06 0.39115E-06 + 40 -0.2084579814E+03 -0.12572E-07 0.14529E-07 + 50 -0.2084579814E+03 -0.92508E-09 0.88594E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084579814E+03 ( -0.99266E+01/ion) + total orbital energy: 0.2439725511E+02 ( 0.50828E+00/electron) + hartree energy : 0.4591601687E+02 ( 0.95658E+00/electron) + exc-corr energy : -0.5254514912E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2023314388E+03 ( -0.96348E+01/ion) + + kinetic (planewave) : 0.1475917522E+03 ( 0.30748E+01/electron) + V_local (planewave) : -0.1438226424E+03 ( -0.29963E+01/electron) + V_nl (planewave) : -0.3266520122E+01 ( -0.68053E-01/electron) + V_Coul (planewave) : 0.9183203374E+02 ( 0.19132E+01/electron) + V_xc. (planewave) : -0.6793736826E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8346977067E+00 + + orbital energies: + 0.7027723E+00 ( 19.124eV) + 0.6138073E+00 ( 16.703eV) + 0.5804979E+00 ( 15.796eV) + 0.5706266E+00 ( 15.528eV) + 0.5681332E+00 ( 15.460eV) + 0.5518023E+00 ( 15.015eV) + 0.5486845E+00 ( 14.931eV) + 0.5455062E+00 ( 14.844eV) + 0.5350429E+00 ( 14.559eV) + 0.5201035E+00 ( 14.153eV) + 0.5064577E+00 ( 13.782eV) + 0.4924378E+00 ( 13.400eV) + 0.4706965E+00 ( 12.808eV) + 0.4666173E+00 ( 12.697eV) + 0.4656021E+00 ( 12.670eV) + 0.4342965E+00 ( 11.818eV) + 0.4278524E+00 ( 11.643eV) + 0.4267964E+00 ( 11.614eV) + 0.4041202E+00 ( 10.997eV) + 0.3940775E+00 ( 10.723eV) + 0.3639129E+00 ( 9.903eV) + 0.3544173E+00 ( 9.644eV) + 0.3403506E+00 ( 9.261eV) + 0.3333350E+00 ( 9.071eV) + 0.3204336E+00 ( 8.720eV) + 0.3194872E+00 ( 8.694eV) + 0.3181661E+00 ( 8.658eV) + 0.2975716E+00 ( 8.097eV) + 0.2749112E+00 ( 7.481eV) + 0.2378709E+00 ( 6.473eV) + 0.2105692E+00 ( 5.730eV) + 0.2051940E+00 ( 5.584eV) + 0.1857831E+00 ( 5.055eV) + 0.1852946E+00 ( 5.042eV) + 0.1678881E+00 ( 4.569eV) + 0.1557113E+00 ( 4.237eV) + -0.5425921E-01 ( -1.476eV) + -0.8555719E-01 ( -2.328eV) + -0.1109267E+00 ( -3.018eV) + -0.1266253E+00 ( -3.446eV) + -0.1350824E+00 ( -3.676eV) + -0.1448814E+00 ( -3.942eV) + -0.1740237E+00 ( -4.735eV) + -0.2256683E+00 ( -6.141eV) + -0.2524452E+00 ( -6.869eV) + -0.2837918E+00 ( -7.722eV) + -0.3066837E+00 ( -8.345eV) + -0.3982554E+00 ( -10.837eV) + + Total PSPW energy : -0.2084579814E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305988E+01 + main loop : 0.189355E+02 + epilogue : 0.376370E-01 + total : 0.220330E+02 + cputime/step: 0.167571E+00 ( 113 evalulations, 50 linesearches) + + +Time spent doing total step + FFTs : 0.141215E+00 0.124969E-02 + dot products : 0.418236E+01 0.370120E-01 + geodesic : 0.361862E+01 0.320232E-01 + ffm_dgemm : 0.608715E+00 0.538686E-02 + fmf_dgemm : 0.261420E+01 0.231345E-01 + m_diagonalize : 0.593319E-01 0.525061E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.398321E+00 0.352497E-02 + local pseudopotentials : 0.566006E-03 0.500890E-05 + non-local pseudopotentials : 0.512976E+01 0.453961E-01 + hartree potentials : 0.185783E-01 0.164410E-03 + ion-ion interaction : 0.147873E+01 0.130861E-01 + structure factors : 0.133357E+00 0.118015E-02 + phase factors : 0.650883E-04 0.576002E-06 + masking and packing : 0.521057E+00 0.461112E-02 + queue fft : 0.544921E+01 0.482231E-01 + queue fft (serial) : 0.286109E+01 0.253194E-01 + queue fft (message passing): 0.211504E+01 0.187172E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:13 2011 <<< + Line search: + step= 1.00 grad=-6.8D-03 hess= 7.2D-02 energy= -208.457981 mode=bracket + new step= 0.05 predicted energy= -208.522691 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99929275926798 47.99999999999999 7.0724073201944293E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.726 9.614 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.727 beta= 98.239 gamma= 88.769 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64257030 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084986800E+03 -0.31110E-03 0.17763E-01 + 20 -0.2084992168E+03 -0.43533E-05 0.14969E-04 + 30 -0.2084992264E+03 -0.15392E-06 0.32329E-06 + 40 -0.2084992268E+03 -0.97530E-08 0.11379E-07 + 50 -0.2084992268E+03 -0.81471E-09 0.53610E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084992268E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2420553867E+02 ( 0.50428E+00/electron) + hartree energy : 0.4605720389E+02 ( 0.95953E+00/electron) + exc-corr energy : -0.5249961314E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020281041E+03 ( -0.96204E+01/ion) + + kinetic (planewave) : 0.1474094950E+03 ( 0.30710E+01/electron) + V_local (planewave) : -0.1441943466E+03 ( -0.30040E+01/electron) + V_nl (planewave) : -0.3243861860E+01 ( -0.67580E-01/electron) + V_Coul (planewave) : 0.9211440777E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6788015559E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8357938973E+00 + + orbital energies: + 0.7041081E+00 ( 19.160eV) + 0.6093829E+00 ( 16.582eV) + 0.5788069E+00 ( 15.750eV) + 0.5640602E+00 ( 15.349eV) + 0.5592941E+00 ( 15.219eV) + 0.5452836E+00 ( 14.838eV) + 0.5442701E+00 ( 14.810eV) + 0.5442562E+00 ( 14.810eV) + 0.5304599E+00 ( 14.435eV) + 0.5155405E+00 ( 14.029eV) + 0.5056601E+00 ( 13.760eV) + 0.4949248E+00 ( 13.468eV) + 0.4707835E+00 ( 12.811eV) + 0.4663709E+00 ( 12.691eV) + 0.4639659E+00 ( 12.625eV) + 0.4327580E+00 ( 11.776eV) + 0.4246932E+00 ( 11.557eV) + 0.4205558E+00 ( 11.444eV) + 0.4033477E+00 ( 10.976eV) + 0.3900920E+00 ( 10.615eV) + 0.3618863E+00 ( 9.848eV) + 0.3545501E+00 ( 9.648eV) + 0.3398718E+00 ( 9.248eV) + 0.3276854E+00 ( 8.917eV) + 0.3205172E+00 ( 8.722eV) + 0.3198256E+00 ( 8.703eV) + 0.3169188E+00 ( 8.624eV) + 0.3000333E+00 ( 8.164eV) + 0.2735925E+00 ( 7.445eV) + 0.2347830E+00 ( 6.389eV) + 0.2097758E+00 ( 5.708eV) + 0.2037176E+00 ( 5.543eV) + 0.1831887E+00 ( 4.985eV) + 0.1824175E+00 ( 4.964eV) + 0.1674175E+00 ( 4.556eV) + 0.1554744E+00 ( 4.231eV) + -0.5642771E-01 ( -1.535eV) + -0.9255370E-01 ( -2.519eV) + -0.1149001E+00 ( -3.127eV) + -0.1290799E+00 ( -3.512eV) + -0.1359488E+00 ( -3.699eV) + -0.1428261E+00 ( -3.887eV) + -0.1742092E+00 ( -4.741eV) + -0.2277887E+00 ( -6.198eV) + -0.2521343E+00 ( -6.861eV) + -0.2841052E+00 ( -7.731eV) + -0.3090180E+00 ( -8.409eV) + -0.3985090E+00 ( -10.844eV) + + Total PSPW energy : -0.2084992268E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306720E+01 + main loop : 0.183278E+02 + epilogue : 0.384109E-01 + total : 0.214334E+02 + cputime/step: 0.165115E+00 ( 111 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.138526E+00 0.124798E-02 + dot products : 0.398218E+01 0.358755E-01 + geodesic : 0.342698E+01 0.308737E-01 + ffm_dgemm : 0.588436E+00 0.530122E-02 + fmf_dgemm : 0.250873E+01 0.226011E-01 + m_diagonalize : 0.572708E-01 0.515953E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.390850E+00 0.352117E-02 + local pseudopotentials : 0.646114E-03 0.582085E-05 + non-local pseudopotentials : 0.499163E+01 0.449696E-01 + hartree potentials : 0.181253E-01 0.163291E-03 + ion-ion interaction : 0.147856E+01 0.133203E-01 + structure factors : 0.129959E+00 0.117080E-02 + phase factors : 0.548363E-04 0.494020E-06 + masking and packing : 0.506237E+00 0.456069E-02 + queue fft : 0.530907E+01 0.478295E-01 + queue fft (serial) : 0.280738E+01 0.252917E-01 + queue fft (message passing): 0.204224E+01 0.183986E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.817 beta= 98.236 gamma= 88.774 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251081 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086312E+03 -0.70230E-06 0.41218E-04 + 20 -0.2085086325E+03 -0.10566E-07 0.33196E-07 + 30 -0.2085086325E+03 -0.73936E-09 0.74354E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086325E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2419899850E+02 ( 0.50415E+00/electron) + hartree energy : 0.4606982627E+02 ( 0.95979E+00/electron) + exc-corr energy : -0.5249999327E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020185872E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474276073E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442311773E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256308212E+01 ( -0.67840E-01/electron) + V_Coul (planewave) : 0.9213965254E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6788077573E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358584328E+00 + + orbital energies: + 0.7041898E+00 ( 19.162eV) + 0.6094653E+00 ( 16.585eV) + 0.5788665E+00 ( 15.752eV) + 0.5637336E+00 ( 15.340eV) + 0.5584497E+00 ( 15.196eV) + 0.5448211E+00 ( 14.825eV) + 0.5444033E+00 ( 14.814eV) + 0.5437291E+00 ( 14.796eV) + 0.5304676E+00 ( 14.435eV) + 0.5154662E+00 ( 14.027eV) + 0.5056130E+00 ( 13.759eV) + 0.4949362E+00 ( 13.468eV) + 0.4708562E+00 ( 12.813eV) + 0.4659903E+00 ( 12.680eV) + 0.4640483E+00 ( 12.627eV) + 0.4326776E+00 ( 11.774eV) + 0.4245460E+00 ( 11.553eV) + 0.4200807E+00 ( 11.431eV) + 0.4034415E+00 ( 10.978eV) + 0.3900854E+00 ( 10.615eV) + 0.3618649E+00 ( 9.847eV) + 0.3544719E+00 ( 9.646eV) + 0.3398808E+00 ( 9.249eV) + 0.3274011E+00 ( 8.909eV) + 0.3206204E+00 ( 8.725eV) + 0.3197961E+00 ( 8.702eV) + 0.3167888E+00 ( 8.620eV) + 0.3001235E+00 ( 8.167eV) + 0.2734729E+00 ( 7.442eV) + 0.2346746E+00 ( 6.386eV) + 0.2097967E+00 ( 5.709eV) + 0.2036626E+00 ( 5.542eV) + 0.1832123E+00 ( 4.986eV) + 0.1823831E+00 ( 4.963eV) + 0.1674179E+00 ( 4.556eV) + 0.1553544E+00 ( 4.227eV) + -0.5651884E-01 ( -1.538eV) + -0.9264192E-01 ( -2.521eV) + -0.1149771E+00 ( -3.129eV) + -0.1290577E+00 ( -3.512eV) + -0.1359043E+00 ( -3.698eV) + -0.1426307E+00 ( -3.881eV) + -0.1740887E+00 ( -4.737eV) + -0.2277605E+00 ( -6.198eV) + -0.2520688E+00 ( -6.859eV) + -0.2840197E+00 ( -7.729eV) + -0.3091416E+00 ( -8.412eV) + -0.3984802E+00 ( -10.843eV) + + Total PSPW energy : -0.2085086325E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304954E+01 + main loop : 0.104766E+02 + epilogue : 0.371039E-01 + total : 0.135632E+02 + cputime/step: 0.168977E+00 ( 62 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.785213E-01 0.126647E-02 + dot products : 0.226588E+01 0.365464E-01 + geodesic : 0.194845E+01 0.314265E-01 + ffm_dgemm : 0.339226E+00 0.547139E-02 + fmf_dgemm : 0.144165E+01 0.232525E-01 + m_diagonalize : 0.336294E-01 0.542410E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218520E+00 0.352452E-02 + local pseudopotentials : 0.579834E-03 0.935216E-05 + non-local pseudopotentials : 0.282077E+01 0.454963E-01 + hartree potentials : 0.103502E-01 0.166939E-03 + ion-ion interaction : 0.887064E+00 0.143075E-01 + structure factors : 0.767107E-01 0.123727E-02 + phase factors : 0.710487E-04 0.114595E-05 + masking and packing : 0.292973E+00 0.472536E-02 + queue fft : 0.298443E+01 0.481359E-01 + queue fft (serial) : 0.156307E+01 0.252109E-01 + queue fft (message passing): 0.116233E+01 0.187472E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.877 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247192 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085244440E+03 -0.77342E-06 0.37054E-04 + 20 -0.2085244456E+03 -0.18023E-07 0.53920E-07 + 30 -0.2085244457E+03 -0.64897E-09 0.92751E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085244457E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2419369373E+02 ( 0.50404E+00/electron) + hartree energy : 0.4608743195E+02 ( 0.96015E+00/electron) + exc-corr energy : -0.5250226360E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020123195E+03 ( -0.96196E+01/ion) + + kinetic (planewave) : 0.1474642307E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442829734E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3278551797E+01 ( -0.68303E-01/electron) + V_Coul (planewave) : 0.9217486391E+02 ( 0.19203E+01/electron) + V_xc. (planewave) : -0.6788387563E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359351714E+00 + + orbital energies: + 0.7042149E+00 ( 19.163eV) + 0.6095486E+00 ( 16.587eV) + 0.5791556E+00 ( 15.760eV) + 0.5635441E+00 ( 15.335eV) + 0.5576244E+00 ( 15.174eV) + 0.5447150E+00 ( 14.823eV) + 0.5437040E+00 ( 14.795eV) + 0.5433255E+00 ( 14.785eV) + 0.5303310E+00 ( 14.431eV) + 0.5155316E+00 ( 14.028eV) + 0.5056525E+00 ( 13.760eV) + 0.4950885E+00 ( 13.472eV) + 0.4710966E+00 ( 12.819eV) + 0.4657868E+00 ( 12.675eV) + 0.4640193E+00 ( 12.627eV) + 0.4325048E+00 ( 11.769eV) + 0.4240903E+00 ( 11.540eV) + 0.4195639E+00 ( 11.417eV) + 0.4033746E+00 ( 10.976eV) + 0.3897782E+00 ( 10.606eV) + 0.3616693E+00 ( 9.842eV) + 0.3542201E+00 ( 9.639eV) + 0.3399822E+00 ( 9.251eV) + 0.3273130E+00 ( 8.907eV) + 0.3204424E+00 ( 8.720eV) + 0.3198807E+00 ( 8.704eV) + 0.3166819E+00 ( 8.617eV) + 0.3002048E+00 ( 8.169eV) + 0.2732822E+00 ( 7.436eV) + 0.2346622E+00 ( 6.386eV) + 0.2098485E+00 ( 5.710eV) + 0.2036777E+00 ( 5.542eV) + 0.1832510E+00 ( 4.987eV) + 0.1824183E+00 ( 4.964eV) + 0.1672934E+00 ( 4.552eV) + 0.1555718E+00 ( 4.233eV) + -0.5638124E-01 ( -1.534eV) + -0.9273429E-01 ( -2.523eV) + -0.1148815E+00 ( -3.126eV) + -0.1289922E+00 ( -3.510eV) + -0.1357759E+00 ( -3.695eV) + -0.1424773E+00 ( -3.877eV) + -0.1739286E+00 ( -4.733eV) + -0.2277063E+00 ( -6.196eV) + -0.2519625E+00 ( -6.856eV) + -0.2839551E+00 ( -7.727eV) + -0.3090156E+00 ( -8.409eV) + -0.3983926E+00 ( -10.841eV) + + Total PSPW energy : -0.2085244457E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304865E+01 + main loop : 0.107821E+02 + epilogue : 0.417199E-01 + total : 0.138724E+02 + cputime/step: 0.158560E+00 ( 68 evalulations, 30 linesearches) + + +Time spent doing total step + FFTs : 0.845277E-01 0.124305E-02 + dot products : 0.212791E+01 0.312928E-01 + geodesic : 0.213819E+01 0.314440E-01 + ffm_dgemm : 0.356852E+00 0.524782E-02 + fmf_dgemm : 0.156938E+01 0.230791E-01 + m_diagonalize : 0.352445E-01 0.518301E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.239480E+00 0.352177E-02 + local pseudopotentials : 0.597954E-03 0.879344E-05 + non-local pseudopotentials : 0.270451E+01 0.397722E-01 + hartree potentials : 0.108573E-01 0.159667E-03 + ion-ion interaction : 0.887617E+00 0.130532E-01 + structure factors : 0.762305E-01 0.112104E-02 + phase factors : 0.729561E-04 0.107288E-05 + masking and packing : 0.302047E+00 0.444186E-02 + queue fft : 0.314731E+01 0.462840E-01 + queue fft (serial) : 0.171062E+01 0.251561E-01 + queue fft (message passing): 0.117174E+01 0.172315E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.410 0.691 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.936 beta= 98.232 gamma= 88.781 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64243362 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085242723E+03 -0.16704E-06 0.11367E-04 + 20 -0.2085242726E+03 -0.22808E-08 0.72866E-08 + 30 -0.2085242726E+03 -0.71081E-09 0.51149E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085242726E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2419067996E+02 ( 0.50397E+00/electron) + hartree energy : 0.4609019378E+02 ( 0.96021E+00/electron) + exc-corr energy : -0.5250128640E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020061132E+03 ( -0.96193E+01/ion) + + kinetic (planewave) : 0.1474591991E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442895153E+03 ( -0.30060E+01/electron) + V_nl (planewave) : -0.3276750553E+01 ( -0.68266E-01/electron) + V_Coul (planewave) : 0.9218038757E+02 ( 0.19204E+01/electron) + V_xc. (planewave) : -0.6788264081E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359500112E+00 + + orbital energies: + 0.7042727E+00 ( 19.164eV) + 0.6094471E+00 ( 16.584eV) + 0.5791519E+00 ( 15.760eV) + 0.5635133E+00 ( 15.334eV) + 0.5575714E+00 ( 15.172eV) + 0.5446351E+00 ( 14.820eV) + 0.5436831E+00 ( 14.794eV) + 0.5431524E+00 ( 14.780eV) + 0.5302546E+00 ( 14.429eV) + 0.5154281E+00 ( 14.026eV) + 0.5056061E+00 ( 13.758eV) + 0.4951059E+00 ( 13.473eV) + 0.4710876E+00 ( 12.819eV) + 0.4657842E+00 ( 12.675eV) + 0.4639940E+00 ( 12.626eV) + 0.4324818E+00 ( 11.769eV) + 0.4240450E+00 ( 11.539eV) + 0.4194564E+00 ( 11.414eV) + 0.4034208E+00 ( 10.978eV) + 0.3896956E+00 ( 10.604eV) + 0.3616685E+00 ( 9.842eV) + 0.3542933E+00 ( 9.641eV) + 0.3399629E+00 ( 9.251eV) + 0.3271900E+00 ( 8.903eV) + 0.3205197E+00 ( 8.722eV) + 0.3198781E+00 ( 8.704eV) + 0.3166141E+00 ( 8.616eV) + 0.3002549E+00 ( 8.170eV) + 0.2732661E+00 ( 7.436eV) + 0.2346031E+00 ( 6.384eV) + 0.2098262E+00 ( 5.710eV) + 0.2036544E+00 ( 5.542eV) + 0.1832066E+00 ( 4.985eV) + 0.1823424E+00 ( 4.962eV) + 0.1673104E+00 ( 4.553eV) + 0.1555686E+00 ( 4.233eV) + -0.5642122E-01 ( -1.535eV) + -0.9288552E-01 ( -2.528eV) + -0.1149773E+00 ( -3.129eV) + -0.1290498E+00 ( -3.512eV) + -0.1358033E+00 ( -3.695eV) + -0.1424194E+00 ( -3.875eV) + -0.1739155E+00 ( -4.733eV) + -0.2277532E+00 ( -6.198eV) + -0.2519611E+00 ( -6.856eV) + -0.2839569E+00 ( -7.727eV) + -0.3090644E+00 ( -8.410eV) + -0.3983988E+00 ( -10.841eV) + + Total PSPW energy : -0.2085242726E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304748E+01 + main loop : 0.842684E+01 + epilogue : 0.383089E-01 + total : 0.115126E+02 + cputime/step: 0.153215E+00 ( 55 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.685170E-01 0.124576E-02 + dot products : 0.150444E+01 0.273535E-01 + geodesic : 0.142639E+01 0.259343E-01 + ffm_dgemm : 0.270594E+00 0.491990E-02 + fmf_dgemm : 0.119178E+01 0.216687E-01 + m_diagonalize : 0.276411E-01 0.502565E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193814E+00 0.352388E-02 + local pseudopotentials : 0.548840E-03 0.997890E-05 + non-local pseudopotentials : 0.211674E+01 0.384863E-01 + hartree potentials : 0.846887E-02 0.153979E-03 + ion-ion interaction : 0.888259E+00 0.161502E-01 + structure factors : 0.673366E-01 0.122430E-02 + phase factors : 0.772476E-04 0.140450E-05 + masking and packing : 0.240929E+00 0.438053E-02 + queue fft : 0.249390E+01 0.453436E-01 + queue fft (serial) : 0.137881E+01 0.250692E-01 + queue fft (message passing): 0.907269E+00 0.164958E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:13 2011 <<< +warning: line search wanted E= -208.522691 found E= -208.499227 Flipped sign to alpha=-0.01 + + -------- + Step 142 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95738545 5.49475554 3.04488330 + 2 Si 14.0000 4.35551086 6.31056788 6.57169963 + 3 Si 14.0000 1.96440722 9.99289862 3.33862211 + 4 Si 14.0000 3.34848909 1.81242480 6.27796082 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21235833 9.13540389 8.73430674 + 7 Mg 12.0000 4.10053798 2.66991953 0.88227619 + 8 O 8.0000 0.09891060 8.30117931 1.64417046 + 9 O 8.0000 5.21398571 3.50414410 7.97241247 + 10 O 8.0000 3.45480710 7.26470161 3.45227073 + 11 O 8.0000 1.85808920 4.54062181 6.16431219 + 12 O 8.0000 0.54468396 5.81881529 9.55357013 + 13 O 8.0000 4.76821235 5.98650813 0.06301280 + 14 O 8.0000 1.25906783 2.12903787 2.34728127 + 15 O 8.0000 4.05382848 9.67628555 7.26930165 + 16 O 8.0000 4.58668675 11.31855256 3.58713141 + 17 O 8.0000 0.72620956 0.48677086 6.02945151 + 18 O 8.0000 0.11441547 7.69579012 5.62524082 + 19 O 8.0000 5.19848084 4.10953330 3.99134211 + 20 H 1.0000 5.58234546 9.26719191 4.86021310 + 21 H 1.0000 -0.26944915 2.53813151 4.75636983 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.701 9.617 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.877 beta= 98.234 gamma= 88.777 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.701 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.877 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64247192 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085244454E+03 -0.16711E-06 0.11372E-04 + 20 -0.2085244456E+03 -0.20624E-08 0.69337E-08 + 30 -0.2085244457E+03 -0.58222E-09 0.41305E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085244457E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2419368925E+02 ( 0.50404E+00/electron) + hartree energy : 0.4608742733E+02 ( 0.96015E+00/electron) + exc-corr energy : -0.5250226312E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020123195E+03 ( -0.96196E+01/ion) + + kinetic (planewave) : 0.1474642315E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442829669E+03 ( -0.30059E+01/electron) + V_nl (planewave) : -0.3278555050E+01 ( -0.68303E-01/electron) + V_Coul (planewave) : 0.9217485467E+02 ( 0.19203E+01/electron) + V_xc. (planewave) : -0.6788387500E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359352027E+00 + + orbital energies: + 0.7042152E+00 ( 19.163eV) + 0.6095488E+00 ( 16.587eV) + 0.5791551E+00 ( 15.760eV) + 0.5635442E+00 ( 15.335eV) + 0.5576246E+00 ( 15.174eV) + 0.5447155E+00 ( 14.823eV) + 0.5437042E+00 ( 14.795eV) + 0.5433256E+00 ( 14.785eV) + 0.5303309E+00 ( 14.431eV) + 0.5155312E+00 ( 14.028eV) + 0.5056524E+00 ( 13.760eV) + 0.4950882E+00 ( 13.472eV) + 0.4710966E+00 ( 12.819eV) + 0.4657865E+00 ( 12.675eV) + 0.4640194E+00 ( 12.627eV) + 0.4325045E+00 ( 11.769eV) + 0.4240898E+00 ( 11.540eV) + 0.4195640E+00 ( 11.417eV) + 0.4033751E+00 ( 10.976eV) + 0.3897783E+00 ( 10.606eV) + 0.3616690E+00 ( 9.842eV) + 0.3542198E+00 ( 9.639eV) + 0.3399819E+00 ( 9.251eV) + 0.3273130E+00 ( 8.907eV) + 0.3204422E+00 ( 8.720eV) + 0.3198807E+00 ( 8.704eV) + 0.3166818E+00 ( 8.617eV) + 0.3002049E+00 ( 8.169eV) + 0.2732822E+00 ( 7.436eV) + 0.2346625E+00 ( 6.386eV) + 0.2098484E+00 ( 5.710eV) + 0.2036775E+00 ( 5.542eV) + 0.1832514E+00 ( 4.987eV) + 0.1824182E+00 ( 4.964eV) + 0.1672933E+00 ( 4.552eV) + 0.1555717E+00 ( 4.233eV) + -0.5638130E-01 ( -1.534eV) + -0.9273380E-01 ( -2.523eV) + -0.1148822E+00 ( -3.126eV) + -0.1289918E+00 ( -3.510eV) + -0.1357764E+00 ( -3.695eV) + -0.1424769E+00 ( -3.877eV) + -0.1739293E+00 ( -4.733eV) + -0.2277065E+00 ( -6.196eV) + -0.2519622E+00 ( -6.856eV) + -0.2839555E+00 ( -7.727eV) + -0.3090153E+00 ( -8.409eV) + -0.3983928E+00 ( -10.841eV) + + Total PSPW energy : -0.2085244457E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00101 0.00138 -0.00016 ) + 2 Si ( 0.00101 -0.00138 0.00016 ) + 3 Si ( 0.00052 -0.00165 0.00070 ) + 4 Si ( -0.00052 0.00165 -0.00070 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00106 -0.00136 -0.00213 ) + 7 Mg ( 0.00106 0.00136 0.00213 ) + 8 O ( 0.00078 0.00223 -0.00097 ) + 9 O ( -0.00078 -0.00223 0.00097 ) + 10 O ( 0.00330 0.00006 -0.00312 ) + 11 O ( -0.00330 -0.00006 0.00312 ) + 12 O ( -0.00112 -0.00318 0.00225 ) + 13 O ( 0.00112 0.00318 -0.00225 ) + 14 O ( -0.00082 -0.00122 0.00132 ) + 15 O ( 0.00082 0.00122 -0.00132 ) + 16 O ( 0.00387 0.00260 -0.00874 ) + 17 O ( -0.00387 -0.00260 0.00874 ) + 18 O ( -0.00590 -0.00281 0.00734 ) + 19 O ( 0.00590 0.00281 -0.00734 ) + 20 H ( -0.00142 0.00008 0.00000 ) + 21 H ( 0.00142 -0.00008 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.227207E-01 + |F|/nion = 0.108194E-02 + max|Fatom|= 0.990071E-02 ( 0.509eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00092 -0.00326 0.00469 ) + ( -0.00810 0.00369 -0.01570 ) + ( 0.00612 -0.01367 -0.00280 ) + =================================================== + |S| = 0.24316E-01 + pressure = 0.603E-03 au + = 0.177E+00 Mbar + = 0.177E+02 GPa + = 0.175E+06 atm + + + dE/da = 0.00075 + dE/db = 0.00369 + dE/dc = -0.00458 + dE/dalpha = 0.15145 + dE/dbeta = -0.04125 + dE/dgamma = 0.05774 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304832E+01 + main loop : 0.138158E+02 + epilogue : 0.370150E-01 + total : 0.169011E+02 + cputime/step: 0.242382E+00 ( 57 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.979774E-01 0.171890E-02 + dot products : 0.203572E+01 0.357143E-01 + geodesic : 0.163915E+01 0.287570E-01 + ffm_dgemm : 0.275533E+00 0.483392E-02 + fmf_dgemm : 0.123300E+01 0.216317E-01 + m_diagonalize : 0.279512E-01 0.490373E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201087E+00 0.352785E-02 + local pseudopotentials : 0.423741E-02 0.743406E-04 + non-local pseudopotentials : 0.275712E+01 0.483705E-01 + hartree potentials : 0.925708E-02 0.162405E-03 + ion-ion interaction : 0.183803E+01 0.322461E-01 + structure factors : 0.865819E-01 0.151898E-02 + phase factors : 0.598431E-04 0.104988E-05 + masking and packing : 0.271371E+00 0.476090E-02 + queue fft : 0.265487E+01 0.465767E-01 + queue fft (serial) : 0.143519E+01 0.251788E-01 + queue fft (message passing): 0.994367E+00 0.174450E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 142 -208.52444565 -1.9D-03 0.15145 0.03300 0.00006 0.00052 10514.9 + ok ok + + Restricting large step in mode 1 eval= 1.4D-01 step=-1.1D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.15 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99866910060573 48.00000000000001 1.3308993942686698E-003 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.422 1.124 9.575 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.573 -0.069 > + b3=< 0.000 0.000 0.656 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 83.377 beta= 98.246 gamma= 88.770 + omega= 705.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1611 waves 1611 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1611 waves 1611 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64478587 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084571664E+03 -0.34002E-03 0.18366E-01 + 20 -0.2084577474E+03 -0.47846E-05 0.16524E-04 + 30 -0.2084577586E+03 -0.21169E-06 0.38239E-06 + 40 -0.2084577593E+03 -0.14341E-07 0.15229E-07 + 50 -0.2084577593E+03 -0.90363E-09 0.10214E-08 + 60 -0.2084577593E+03 -0.80431E-09 0.40459E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084577593E+03 ( -0.99266E+01/ion) + total orbital energy: 0.2439135050E+02 ( 0.50815E+00/electron) + hartree energy : 0.4588633694E+02 ( 0.95597E+00/electron) + exc-corr energy : -0.5254719663E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2023555255E+03 ( -0.96360E+01/ion) + + kinetic (planewave) : 0.1476000409E+03 ( 0.30750E+01/electron) + V_local (planewave) : -0.1437746461E+03 ( -0.29953E+01/electron) + V_nl (planewave) : -0.3266768887E+01 ( -0.68058E-01/electron) + V_Coul (planewave) : 0.9177267387E+02 ( 0.19119E+01/electron) + V_xc. (planewave) : -0.6793994925E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8347469936E+00 + + orbital energies: + 0.7034134E+00 ( 19.141eV) + 0.6135812E+00 ( 16.697eV) + 0.5803911E+00 ( 15.793eV) + 0.5700474E+00 ( 15.512eV) + 0.5679349E+00 ( 15.454eV) + 0.5515305E+00 ( 15.008eV) + 0.5489065E+00 ( 14.937eV) + 0.5458924E+00 ( 14.855eV) + 0.5349063E+00 ( 14.556eV) + 0.5195021E+00 ( 14.136eV) + 0.5064437E+00 ( 13.781eV) + 0.4927094E+00 ( 13.407eV) + 0.4709138E+00 ( 12.814eV) + 0.4663250E+00 ( 12.689eV) + 0.4655808E+00 ( 12.669eV) + 0.4340118E+00 ( 11.810eV) + 0.4280408E+00 ( 11.648eV) + 0.4266038E+00 ( 11.609eV) + 0.4041347E+00 ( 10.997eV) + 0.3940624E+00 ( 10.723eV) + 0.3639477E+00 ( 9.904eV) + 0.3547300E+00 ( 9.653eV) + 0.3400195E+00 ( 9.252eV) + 0.3333047E+00 ( 9.070eV) + 0.3202480E+00 ( 8.714eV) + 0.3196435E+00 ( 8.698eV) + 0.3182635E+00 ( 8.660eV) + 0.2974309E+00 ( 8.094eV) + 0.2749489E+00 ( 7.482eV) + 0.2379827E+00 ( 6.476eV) + 0.2105042E+00 ( 5.728eV) + 0.2049272E+00 ( 5.576eV) + 0.1853249E+00 ( 5.043eV) + 0.1852372E+00 ( 5.041eV) + 0.1681089E+00 ( 4.575eV) + 0.1556842E+00 ( 4.236eV) + -0.5422599E-01 ( -1.476eV) + -0.8583264E-01 ( -2.336eV) + -0.1109528E+00 ( -3.019eV) + -0.1266296E+00 ( -3.446eV) + -0.1356143E+00 ( -3.690eV) + -0.1448672E+00 ( -3.942eV) + -0.1740391E+00 ( -4.736eV) + -0.2257085E+00 ( -6.142eV) + -0.2524158E+00 ( -6.869eV) + -0.2839190E+00 ( -7.726eV) + -0.3069473E+00 ( -8.353eV) + -0.3984105E+00 ( -10.841eV) + + Total PSPW energy : -0.2084577593E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305924E+01 + main loop : 0.190090E+02 + epilogue : 0.369110E-01 + total : 0.221051E+02 + cputime/step: 0.159739E+00 ( 119 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.147307E+00 0.123788E-02 + dot products : 0.381503E+01 0.320591E-01 + geodesic : 0.362640E+01 0.304740E-01 + ffm_dgemm : 0.603238E+00 0.506923E-02 + fmf_dgemm : 0.261638E+01 0.219863E-01 + m_diagonalize : 0.604060E-01 0.507613E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.419719E+00 0.352705E-02 + local pseudopotentials : 0.576973E-03 0.484851E-05 + non-local pseudopotentials : 0.482116E+01 0.405139E-01 + hartree potentials : 0.186796E-01 0.156972E-03 + ion-ion interaction : 0.177542E+01 0.149195E-01 + structure factors : 0.143651E+00 0.120715E-02 + phase factors : 0.700951E-04 0.589034E-06 + masking and packing : 0.523172E+00 0.439640E-02 + queue fft : 0.555640E+01 0.466924E-01 + queue fft (serial) : 0.300673E+01 0.252667E-01 + queue fft (message passing): 0.207654E+01 0.174499E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:52 2011 <<< + Line search: + step= 0.15 grad=-4.6D-02 hess= 3.5D+00 energy= -208.457759 mode=bracket + new step= 0.01 predicted energy= -208.524596 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99929644984960 48.00000000000000 7.0355015040490798E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.720 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.045 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.763 beta= 98.234 gamma= 88.777 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64255468 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085045168E+03 -0.30755E-03 0.17245E-01 + 20 -0.2085050478E+03 -0.43728E-05 0.15093E-04 + 30 -0.2085050576E+03 -0.17031E-06 0.33665E-06 + 40 -0.2085050581E+03 -0.12006E-07 0.12242E-07 + 50 -0.2085050582E+03 -0.95324E-09 0.73384E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085050582E+03 ( -0.99288E+01/ion) + total orbital energy: 0.2420263701E+02 ( 0.50422E+00/electron) + hartree energy : 0.4606290051E+02 ( 0.95964E+00/electron) + exc-corr energy : -0.5250035687E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020256210E+03 ( -0.96203E+01/ion) + + kinetic (planewave) : 0.1474227106E+03 ( 0.30713E+01/electron) + V_local (planewave) : -0.1442130966E+03 ( -0.30044E+01/electron) + V_nl (planewave) : -0.3251594786E+01 ( -0.67742E-01/electron) + V_Coul (planewave) : 0.9212580102E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6788118320E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358283001E+00 + + orbital energies: + 0.7041866E+00 ( 19.162eV) + 0.6095000E+00 ( 16.585eV) + 0.5788664E+00 ( 15.752eV) + 0.5638486E+00 ( 15.343eV) + 0.5586800E+00 ( 15.203eV) + 0.5451666E+00 ( 14.835eV) + 0.5443471E+00 ( 14.813eV) + 0.5440615E+00 ( 14.805eV) + 0.5305280E+00 ( 14.437eV) + 0.5155089E+00 ( 14.028eV) + 0.5056257E+00 ( 13.759eV) + 0.4949978E+00 ( 13.470eV) + 0.4708779E+00 ( 12.813eV) + 0.4660900E+00 ( 12.683eV) + 0.4640280E+00 ( 12.627eV) + 0.4326719E+00 ( 11.774eV) + 0.4246251E+00 ( 11.555eV) + 0.4201967E+00 ( 11.434eV) + 0.4033768E+00 ( 10.977eV) + 0.3901356E+00 ( 10.616eV) + 0.3618152E+00 ( 9.846eV) + 0.3544943E+00 ( 9.646eV) + 0.3398910E+00 ( 9.249eV) + 0.3275855E+00 ( 8.914eV) + 0.3205659E+00 ( 8.723eV) + 0.3198563E+00 ( 8.704eV) + 0.3168736E+00 ( 8.623eV) + 0.3000400E+00 ( 8.165eV) + 0.2735021E+00 ( 7.442eV) + 0.2347544E+00 ( 6.388eV) + 0.2097881E+00 ( 5.709eV) + 0.2036862E+00 ( 5.543eV) + 0.1832153E+00 ( 4.986eV) + 0.1824159E+00 ( 4.964eV) + 0.1674197E+00 ( 4.556eV) + 0.1553769E+00 ( 4.228eV) + -0.5650238E-01 ( -1.538eV) + -0.9255424E-01 ( -2.519eV) + -0.1149073E+00 ( -3.127eV) + -0.1290446E+00 ( -3.512eV) + -0.1359215E+00 ( -3.699eV) + -0.1427210E+00 ( -3.884eV) + -0.1741347E+00 ( -4.738eV) + -0.2277490E+00 ( -6.197eV) + -0.2520942E+00 ( -6.860eV) + -0.2840447E+00 ( -7.729eV) + -0.3091113E+00 ( -8.411eV) + -0.3984962E+00 ( -10.844eV) + + Total PSPW energy : -0.2085050582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306150E+01 + main loop : 0.170220E+02 + epilogue : 0.371568E-01 + total : 0.201207E+02 + cputime/step: 0.153352E+00 ( 111 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.137914E+00 0.124247E-02 + dot products : 0.323772E+01 0.291686E-01 + geodesic : 0.336816E+01 0.303438E-01 + ffm_dgemm : 0.573602E+00 0.516758E-02 + fmf_dgemm : 0.253051E+01 0.227974E-01 + m_diagonalize : 0.568058E-01 0.511764E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.391442E+00 0.352650E-02 + local pseudopotentials : 0.560999E-03 0.505404E-05 + non-local pseudopotentials : 0.417934E+01 0.376517E-01 + hartree potentials : 0.168819E-01 0.152090E-03 + ion-ion interaction : 0.147932E+01 0.133272E-01 + structure factors : 0.122134E+00 0.110031E-02 + phase factors : 0.758171E-04 0.683037E-06 + masking and packing : 0.482263E+00 0.434471E-02 + queue fft : 0.508598E+01 0.458196E-01 + queue fft (serial) : 0.280515E+01 0.252716E-01 + queue fft (message passing): 0.185884E+01 0.167463E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.848 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249241 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225192E+03 -0.95838E-06 0.48731E-04 + 20 -0.2085225210E+03 -0.16836E-07 0.56332E-07 + 30 -0.2085225210E+03 -0.83025E-09 0.16040E-08 + 40 -0.2085225210E+03 -0.43472E-09 0.32434E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225210E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419554880E+02 ( 0.50407E+00/electron) + hartree energy : 0.4608405299E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250235969E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020156249E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474604707E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442742280E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274832125E+01 ( -0.68226E-01/electron) + V_Coul (planewave) : 0.9216810597E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788396775E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359184079E+00 + + orbital energies: + 0.7041890E+00 ( 19.162eV) + 0.6095835E+00 ( 16.588eV) + 0.5791621E+00 ( 15.760eV) + 0.5635259E+00 ( 15.334eV) + 0.5576316E+00 ( 15.174eV) + 0.5447263E+00 ( 14.823eV) + 0.5440439E+00 ( 14.804eV) + 0.5434603E+00 ( 14.788eV) + 0.5303463E+00 ( 14.432eV) + 0.5155597E+00 ( 14.029eV) + 0.5056580E+00 ( 13.760eV) + 0.4950867E+00 ( 13.472eV) + 0.4710831E+00 ( 12.819eV) + 0.4657971E+00 ( 12.675eV) + 0.4640539E+00 ( 12.628eV) + 0.4325218E+00 ( 11.770eV) + 0.4240651E+00 ( 11.539eV) + 0.4196559E+00 ( 11.420eV) + 0.4034235E+00 ( 10.978eV) + 0.3898344E+00 ( 10.608eV) + 0.3616780E+00 ( 9.842eV) + 0.3542987E+00 ( 9.641eV) + 0.3399702E+00 ( 9.251eV) + 0.3273797E+00 ( 8.909eV) + 0.3204206E+00 ( 8.719eV) + 0.3198797E+00 ( 8.704eV) + 0.3167143E+00 ( 8.618eV) + 0.3001892E+00 ( 8.169eV) + 0.2732772E+00 ( 7.436eV) + 0.2346653E+00 ( 6.386eV) + 0.2098687E+00 ( 5.711eV) + 0.2037038E+00 ( 5.543eV) + 0.1832555E+00 ( 4.987eV) + 0.1824462E+00 ( 4.965eV) + 0.1673006E+00 ( 4.553eV) + 0.1555540E+00 ( 4.233eV) + -0.5638702E-01 ( -1.534eV) + -0.9270204E-01 ( -2.523eV) + -0.1148572E+00 ( -3.125eV) + -0.1289892E+00 ( -3.510eV) + -0.1357834E+00 ( -3.695eV) + -0.1425205E+00 ( -3.878eV) + -0.1739575E+00 ( -4.734eV) + -0.2276986E+00 ( -6.196eV) + -0.2519735E+00 ( -6.857eV) + -0.2839664E+00 ( -7.727eV) + -0.3090015E+00 ( -8.408eV) + -0.3983984E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225210E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305516E+01 + main loop : 0.119025E+02 + epilogue : 0.381038E-01 + total : 0.149958E+02 + cputime/step: 0.158700E+00 ( 75 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.937488E-01 0.124998E-02 + dot products : 0.230535E+01 0.307380E-01 + geodesic : 0.207519E+01 0.276692E-01 + ffm_dgemm : 0.367415E+00 0.489887E-02 + fmf_dgemm : 0.161589E+01 0.215452E-01 + m_diagonalize : 0.366414E-01 0.488551E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264078E+00 0.352104E-02 + local pseudopotentials : 0.557899E-03 0.743866E-05 + non-local pseudopotentials : 0.307334E+01 0.409778E-01 + hartree potentials : 0.120478E-01 0.160637E-03 + ion-ion interaction : 0.118345E+01 0.157793E-01 + structure factors : 0.938301E-01 0.125107E-02 + phase factors : 0.629425E-04 0.839233E-06 + masking and packing : 0.332561E+00 0.443415E-02 + queue fft : 0.348356E+01 0.464474E-01 + queue fft (serial) : 0.188246E+01 0.250994E-01 + queue fft (message passing): 0.130520E+01 0.174027E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.696 9.617 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.043 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.905 beta= 98.233 gamma= 88.778 + omega= 708.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1622 waves 1622 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64245156 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085243678E+03 -0.24633E-06 0.11882E-04 + 20 -0.2085243683E+03 -0.58013E-08 0.17360E-07 + 30 -0.2085243683E+03 -0.93472E-09 0.21034E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085243683E+03 ( -0.99297E+01/ion) + total orbital energy: 0.2419226771E+02 ( 0.50401E+00/electron) + hartree energy : 0.4608908794E+02 ( 0.96019E+00/electron) + exc-corr energy : -0.5250176063E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020090273E+03 ( -0.96195E+01/ion) + + kinetic (planewave) : 0.1474616677E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442866552E+03 ( -0.30060E+01/electron) + V_nl (planewave) : -0.3277680765E+01 ( -0.68285E-01/electron) + V_Coul (planewave) : 0.9217817588E+02 ( 0.19204E+01/electron) + V_xc. (planewave) : -0.6788323987E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359419903E+00 + + orbital energies: + 0.7042351E+00 ( 19.163eV) + 0.6095013E+00 ( 16.586eV) + 0.5791544E+00 ( 15.760eV) + 0.5635341E+00 ( 15.335eV) + 0.5575991E+00 ( 15.173eV) + 0.5446730E+00 ( 14.821eV) + 0.5436922E+00 ( 14.795eV) + 0.5432424E+00 ( 14.782eV) + 0.5302945E+00 ( 14.430eV) + 0.5154876E+00 ( 14.027eV) + 0.5056292E+00 ( 13.759eV) + 0.4950932E+00 ( 13.472eV) + 0.4710892E+00 ( 12.819eV) + 0.4657869E+00 ( 12.675eV) + 0.4640073E+00 ( 12.626eV) + 0.4324961E+00 ( 11.769eV) + 0.4240664E+00 ( 11.540eV) + 0.4195154E+00 ( 11.416eV) + 0.4033949E+00 ( 10.977eV) + 0.3897380E+00 ( 10.605eV) + 0.3616704E+00 ( 9.842eV) + 0.3542505E+00 ( 9.640eV) + 0.3399761E+00 ( 9.251eV) + 0.3272539E+00 ( 8.905eV) + 0.3204775E+00 ( 8.721eV) + 0.3198781E+00 ( 8.704eV) + 0.3166521E+00 ( 8.617eV) + 0.3002299E+00 ( 8.170eV) + 0.2732745E+00 ( 7.436eV) + 0.2346325E+00 ( 6.385eV) + 0.2098388E+00 ( 5.710eV) + 0.2036698E+00 ( 5.542eV) + 0.1832297E+00 ( 4.986eV) + 0.1823860E+00 ( 4.963eV) + 0.1672986E+00 ( 4.552eV) + 0.1555710E+00 ( 4.233eV) + -0.5640064E-01 ( -1.535eV) + -0.9280379E-01 ( -2.525eV) + -0.1149272E+00 ( -3.127eV) + -0.1290190E+00 ( -3.511eV) + -0.1357845E+00 ( -3.695eV) + -0.1424508E+00 ( -3.876eV) + -0.1739237E+00 ( -4.733eV) + -0.2277291E+00 ( -6.197eV) + -0.2519613E+00 ( -6.856eV) + -0.2839554E+00 ( -7.727eV) + -0.3090361E+00 ( -8.409eV) + -0.3983942E+00 ( -10.841eV) + + Total PSPW energy : -0.2085243683E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304622E+01 + main loop : 0.912125E+01 + epilogue : 0.378439E-01 + total : 0.122053E+02 + cputime/step: 0.154597E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.740497E-01 0.125508E-02 + dot products : 0.167124E+01 0.283262E-01 + geodesic : 0.163983E+01 0.277937E-01 + ffm_dgemm : 0.306670E+00 0.519780E-02 + fmf_dgemm : 0.133899E+01 0.226948E-01 + m_diagonalize : 0.309503E-01 0.524581E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207961E+00 0.352477E-02 + local pseudopotentials : 0.569105E-03 0.964585E-05 + non-local pseudopotentials : 0.227828E+01 0.386150E-01 + hartree potentials : 0.925303E-02 0.156831E-03 + ion-ion interaction : 0.887688E+00 0.150456E-01 + structure factors : 0.698829E-01 0.118446E-02 + phase factors : 0.631809E-04 0.107086E-05 + masking and packing : 0.257480E+00 0.436407E-02 + queue fft : 0.267953E+01 0.454158E-01 + queue fft (serial) : 0.147918E+01 0.250709E-01 + queue fft (message passing): 0.976645E+00 0.165533E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995452307862 48.00000000000001 4.5476921378906354E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.848 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249241 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225207E+03 -0.19222E-06 0.10002E-04 + 20 -0.2085225211E+03 -0.44916E-08 0.12637E-07 + 30 -0.2085225211E+03 -0.91984E-09 0.13071E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225211E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419555722E+02 ( 0.50407E+00/electron) + hartree energy : 0.4608404191E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250236110E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020156451E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474604837E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442741958E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274844687E+01 ( -0.68226E-01/electron) + V_Coul (planewave) : 0.9216808382E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788396977E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359183652E+00 + + orbital energies: + 0.7041896E+00 ( 19.162eV) + 0.6095839E+00 ( 16.588eV) + 0.5791618E+00 ( 15.760eV) + 0.5635260E+00 ( 15.334eV) + 0.5576318E+00 ( 15.174eV) + 0.5447271E+00 ( 14.823eV) + 0.5440440E+00 ( 14.804eV) + 0.5434601E+00 ( 14.788eV) + 0.5303460E+00 ( 14.432eV) + 0.5155598E+00 ( 14.029eV) + 0.5056581E+00 ( 13.760eV) + 0.4950869E+00 ( 13.472eV) + 0.4710835E+00 ( 12.819eV) + 0.4657968E+00 ( 12.675eV) + 0.4640543E+00 ( 12.628eV) + 0.4325218E+00 ( 11.770eV) + 0.4240649E+00 ( 11.539eV) + 0.4196561E+00 ( 11.420eV) + 0.4034238E+00 ( 10.978eV) + 0.3898344E+00 ( 10.608eV) + 0.3616779E+00 ( 9.842eV) + 0.3542987E+00 ( 9.641eV) + 0.3399701E+00 ( 9.251eV) + 0.3273800E+00 ( 8.909eV) + 0.3204205E+00 ( 8.719eV) + 0.3198798E+00 ( 8.704eV) + 0.3167144E+00 ( 8.618eV) + 0.3001893E+00 ( 8.169eV) + 0.2732772E+00 ( 7.436eV) + 0.2346658E+00 ( 6.386eV) + 0.2098685E+00 ( 5.711eV) + 0.2037038E+00 ( 5.543eV) + 0.1832561E+00 ( 4.987eV) + 0.1824463E+00 ( 4.965eV) + 0.1673004E+00 ( 4.553eV) + 0.1555533E+00 ( 4.233eV) + -0.5638790E-01 ( -1.534eV) + -0.9270131E-01 ( -2.523eV) + -0.1148574E+00 ( -3.125eV) + -0.1289884E+00 ( -3.510eV) + -0.1357834E+00 ( -3.695eV) + -0.1425200E+00 ( -3.878eV) + -0.1739576E+00 ( -4.734eV) + -0.2276985E+00 ( -6.196eV) + -0.2519731E+00 ( -6.857eV) + -0.2839663E+00 ( -7.727eV) + -0.3090019E+00 ( -8.408eV) + -0.3983985E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225211E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306256E+01 + main loop : 0.902715E+01 + epilogue : 0.360241E-01 + total : 0.121257E+02 + cputime/step: 0.161199E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.706592E-01 0.126177E-02 + dot products : 0.174094E+01 0.310882E-01 + geodesic : 0.153276E+01 0.273706E-01 + ffm_dgemm : 0.300387E+00 0.536405E-02 + fmf_dgemm : 0.126699E+01 0.226248E-01 + m_diagonalize : 0.299597E-01 0.534994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197136E+00 0.352029E-02 + local pseudopotentials : 0.553846E-03 0.989011E-05 + non-local pseudopotentials : 0.234362E+01 0.418503E-01 + hartree potentials : 0.894523E-02 0.159736E-03 + ion-ion interaction : 0.887263E+00 0.158440E-01 + structure factors : 0.713100E-01 0.127339E-02 + phase factors : 0.660419E-04 0.117932E-05 + masking and packing : 0.256406E+00 0.457868E-02 + queue fft : 0.263506E+01 0.470547E-01 + queue fft (serial) : 0.140952E+01 0.251699E-01 + queue fft (message passing): 0.100048E+01 0.178656E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.848 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249241 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225212E+03 -0.84825E-09 0.47718E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225212E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419556487E+02 ( 0.50407E+00/electron) + hartree energy : 0.4608400902E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250236035E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020156854E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474604781E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442741206E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274841880E+01 ( -0.68226E-01/electron) + V_Coul (planewave) : 0.9216801804E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788396871E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359183071E+00 + + orbital energies: + 0.7041898E+00 ( 19.162eV) + 0.6095839E+00 ( 16.588eV) + 0.5791621E+00 ( 15.760eV) + 0.5635255E+00 ( 15.334eV) + 0.5576312E+00 ( 15.174eV) + 0.5447273E+00 ( 14.823eV) + 0.5440439E+00 ( 14.804eV) + 0.5434600E+00 ( 14.788eV) + 0.5303462E+00 ( 14.432eV) + 0.5155599E+00 ( 14.029eV) + 0.5056585E+00 ( 13.760eV) + 0.4950869E+00 ( 13.472eV) + 0.4710837E+00 ( 12.819eV) + 0.4657970E+00 ( 12.675eV) + 0.4640543E+00 ( 12.628eV) + 0.4325217E+00 ( 11.770eV) + 0.4240651E+00 ( 11.539eV) + 0.4196563E+00 ( 11.420eV) + 0.4034235E+00 ( 10.978eV) + 0.3898348E+00 ( 10.608eV) + 0.3616782E+00 ( 9.842eV) + 0.3542989E+00 ( 9.641eV) + 0.3399703E+00 ( 9.251eV) + 0.3273799E+00 ( 8.909eV) + 0.3204208E+00 ( 8.719eV) + 0.3198794E+00 ( 8.704eV) + 0.3167144E+00 ( 8.618eV) + 0.3001892E+00 ( 8.169eV) + 0.2732770E+00 ( 7.436eV) + 0.2346653E+00 ( 6.386eV) + 0.2098687E+00 ( 5.711eV) + 0.2037041E+00 ( 5.543eV) + 0.1832560E+00 ( 4.987eV) + 0.1824464E+00 ( 4.965eV) + 0.1673008E+00 ( 4.553eV) + 0.1555538E+00 ( 4.233eV) + -0.5638765E-01 ( -1.534eV) + -0.9270146E-01 ( -2.523eV) + -0.1148570E+00 ( -3.125eV) + -0.1289883E+00 ( -3.510eV) + -0.1357829E+00 ( -3.695eV) + -0.1425204E+00 ( -3.878eV) + -0.1739574E+00 ( -4.734eV) + -0.2276985E+00 ( -6.196eV) + -0.2519732E+00 ( -6.857eV) + -0.2839660E+00 ( -7.727eV) + -0.3090016E+00 ( -8.408eV) + -0.3983981E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225212E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223158E+00 + main loop : 0.122158E+01 + epilogue : 0.373471E-01 + total : 0.148209E+01 + cputime/step: 0.203597E+00 ( 6 evalulations, 2 linesearches) + + +Time spent doing total step + FFTs : 0.976300E-02 0.162717E-02 + dot products : 0.185408E+00 0.309013E-01 + geodesic : 0.136326E+00 0.227211E-01 + ffm_dgemm : 0.246351E-01 0.410585E-02 + fmf_dgemm : 0.891144E-01 0.148524E-01 + m_diagonalize : 0.345802E-02 0.576337E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211368E-01 0.352279E-02 + local pseudopotentials : 0.546932E-03 0.911554E-04 + non-local pseudopotentials : 0.270803E+00 0.451338E-01 + hartree potentials : 0.903130E-03 0.150522E-03 + ion-ion interaction : 0.296084E+00 0.493474E-01 + structure factors : 0.164301E-01 0.273836E-02 + phase factors : 0.610352E-04 0.101725E-04 + masking and packing : 0.390072E-01 0.650120E-02 + queue fft : 0.272304E+00 0.453840E-01 + queue fft (serial) : 0.152206E+00 0.253677E-01 + queue fft (message passing): 0.981619E-01 0.163603E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:53 2011 <<< +warning: line search wanted E= -208.524596 found E= -208.505058 Giving up search, set alpha= 0.00 + + -------- + Step 143 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95736371 5.49551777 3.04482774 + 2 Si 14.0000 4.35546688 6.31221130 6.57157059 + 3 Si 14.0000 1.96438619 9.99373099 3.33855682 + 4 Si 14.0000 3.34844440 1.81399807 6.27784152 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21229675 9.13758335 8.73413584 + 7 Mg 12.0000 4.10053384 2.67014572 0.88226249 + 8 O 8.0000 0.09890179 8.30158914 1.64413839 + 9 O 8.0000 5.21392880 3.50613993 7.97225994 + 10 O 8.0000 3.45478529 7.26556516 3.45219930 + 11 O 8.0000 1.85804530 4.54216390 6.16419904 + 12 O 8.0000 0.54461807 5.82119919 9.55338973 + 13 O 8.0000 4.76821252 5.98652988 0.06300861 + 14 O 8.0000 1.25905181 2.12962870 2.34723660 + 15 O 8.0000 4.05377878 9.67810037 7.26916173 + 16 O 8.0000 4.58665999 11.31945034 3.58706394 + 17 O 8.0000 0.72617060 0.48827873 6.02933440 + 18 O 8.0000 0.11437620 7.69719481 5.62513233 + 19 O 8.0000 5.19845438 4.11053426 3.99126601 + 20 H 1.0000 5.58230824 9.26841756 4.86011876 + 21 H 1.0000 -0.26947765 2.53931151 4.75627957 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.703 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.862 beta= 98.234 gamma= 88.777 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.143 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.703 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.862 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64248215 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085224827E+03 -0.94655E-08 0.61842E-06 + 20 -0.2085224827E+03 -0.64904E-09 0.33545E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085224827E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419484745E+02 ( 0.50406E+00/electron) + hartree energy : 0.4608490214E+02 ( 0.96010E+00/electron) + exc-corr energy : -0.5250210925E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020139705E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474592032E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442760942E+03 ( -0.30058E+01/electron) + V_nl (planewave) : -0.3274414071E+01 ( -0.68217E-01/electron) + V_Coul (planewave) : 0.9216980427E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788365172E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359217537E+00 + + orbital energies: + 0.7041988E+00 ( 19.162eV) + 0.6095602E+00 ( 16.587eV) + 0.5791614E+00 ( 15.760eV) + 0.5635208E+00 ( 15.334eV) + 0.5576185E+00 ( 15.174eV) + 0.5447054E+00 ( 14.822eV) + 0.5440389E+00 ( 14.804eV) + 0.5434187E+00 ( 14.787eV) + 0.5303275E+00 ( 14.431eV) + 0.5155379E+00 ( 14.029eV) + 0.5056464E+00 ( 13.759eV) + 0.4950897E+00 ( 13.472eV) + 0.4710800E+00 ( 12.819eV) + 0.4657972E+00 ( 12.675eV) + 0.4640481E+00 ( 12.627eV) + 0.4325177E+00 ( 11.769eV) + 0.4240533E+00 ( 11.539eV) + 0.4196316E+00 ( 11.419eV) + 0.4034336E+00 ( 10.978eV) + 0.3898141E+00 ( 10.607eV) + 0.3616786E+00 ( 9.842eV) + 0.3543139E+00 ( 9.641eV) + 0.3399672E+00 ( 9.251eV) + 0.3273504E+00 ( 8.908eV) + 0.3204383E+00 ( 8.720eV) + 0.3198787E+00 ( 8.704eV) + 0.3166995E+00 ( 8.618eV) + 0.3002019E+00 ( 8.169eV) + 0.2732735E+00 ( 7.436eV) + 0.2346510E+00 ( 6.385eV) + 0.2098639E+00 ( 5.711eV) + 0.2037001E+00 ( 5.543eV) + 0.1832454E+00 ( 4.986eV) + 0.1824304E+00 ( 4.964eV) + 0.1673031E+00 ( 4.553eV) + 0.1555529E+00 ( 4.233eV) + -0.5639766E-01 ( -1.535eV) + -0.9273661E-01 ( -2.524eV) + -0.1148798E+00 ( -3.126eV) + -0.1290021E+00 ( -3.510eV) + -0.1357873E+00 ( -3.695eV) + -0.1425069E+00 ( -3.878eV) + -0.1739548E+00 ( -4.734eV) + -0.2277097E+00 ( -6.196eV) + -0.2519725E+00 ( -6.857eV) + -0.2839661E+00 ( -7.727eV) + -0.3090124E+00 ( -8.409eV) + -0.3983991E+00 ( -10.841eV) + + Total PSPW energy : -0.2085224827E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00094 0.00170 -0.00037 ) + 2 Si ( 0.00094 -0.00170 0.00037 ) + 3 Si ( 0.00055 -0.00133 0.00063 ) + 4 Si ( -0.00055 0.00133 -0.00063 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00108 -0.00133 -0.00212 ) + 7 Mg ( 0.00108 0.00133 0.00212 ) + 8 O ( 0.00054 0.00073 -0.00016 ) + 9 O ( -0.00054 -0.00073 0.00016 ) + 10 O ( 0.00336 -0.00010 -0.00330 ) + 11 O ( -0.00336 0.00010 0.00330 ) + 12 O ( -0.00121 -0.00327 0.00254 ) + 13 O ( 0.00121 0.00327 -0.00254 ) + 14 O ( -0.00083 -0.00071 0.00121 ) + 15 O ( 0.00083 0.00071 -0.00121 ) + 16 O ( 0.00415 0.00378 -0.00962 ) + 17 O ( -0.00415 -0.00378 0.00962 ) + 18 O ( -0.00578 -0.00203 0.00704 ) + 19 O ( 0.00578 0.00203 -0.00704 ) + 20 H ( -0.00145 -0.00001 0.00005 ) + 21 H ( 0.00145 0.00001 -0.00005 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.232912E-01 + |F|/nion = 0.110911E-02 + max|Fatom|= 0.111362E-01 ( 0.573eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00064 -0.00301 0.00456 ) + ( -0.00781 0.00489 -0.01619 ) + ( 0.00596 -0.01411 -0.00267 ) + =================================================== + |S| = 0.24879E-01 + pressure = 0.952E-03 au + = 0.280E+00 Mbar + = 0.280E+02 GPa + = 0.276E+06 atm + + + dE/da = 0.00047 + dE/db = 0.00489 + dE/dc = -0.00446 + dE/dalpha = 0.15631 + dE/dbeta = -0.04018 + dE/dgamma = 0.05569 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304503E+01 + main loop : 0.106256E+02 + epilogue : 0.366359E-01 + total : 0.137073E+02 + cputime/step: 0.295155E+00 ( 36 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.723195E-01 0.200888E-02 + dot products : 0.142286E+01 0.395239E-01 + geodesic : 0.102080E+01 0.283554E-01 + ffm_dgemm : 0.191438E+00 0.531773E-02 + fmf_dgemm : 0.817426E+00 0.227063E-01 + m_diagonalize : 0.199745E-01 0.554846E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126897E+00 0.352492E-02 + local pseudopotentials : 0.441980E-02 0.122772E-03 + non-local pseudopotentials : 0.193868E+01 0.538523E-01 + hartree potentials : 0.589895E-02 0.163860E-03 + ion-ion interaction : 0.154020E+01 0.427834E-01 + structure factors : 0.630193E-01 0.175054E-02 + phase factors : 0.629425E-04 0.174840E-05 + masking and packing : 0.185141E+00 0.514281E-02 + queue fft : 0.170531E+01 0.473697E-01 + queue fft (serial) : 0.905681E+00 0.251578E-01 + queue fft (message passing): 0.652001E+00 0.181111E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:07 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 143 -208.52248272 2.0D-03 0.15631 0.03376 0.00003 0.00025 10611.6 + ok ok + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981442312733 48.00000000000000 1.8557687267417577E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.145 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.416 0.747 9.612 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.046 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.605 beta= 98.256 gamma= 88.765 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64267377 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084995911E+03 -0.47802E-05 0.34478E-03 + 20 -0.2084995997E+03 -0.86003E-07 0.28777E-06 + 30 -0.2084995999E+03 -0.47635E-08 0.70621E-08 + 40 -0.2084995999E+03 -0.77149E-09 0.20264E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084995999E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2421977124E+02 ( 0.50458E+00/electron) + hartree energy : 0.4604454294E+02 ( 0.95926E+00/electron) + exc-corr energy : -0.5250376472E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020565075E+03 ( -0.96217E+01/ion) + + kinetic (planewave) : 0.1474306102E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1441656117E+03 ( -0.30035E+01/electron) + V_nl (planewave) : -0.3248869154E+01 ( -0.67685E-01/electron) + V_Coul (planewave) : 0.9208908589E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6788544395E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8357208777E+00 + + orbital energies: + 0.7041438E+00 ( 19.161eV) + 0.6095627E+00 ( 16.587eV) + 0.5788894E+00 ( 15.753eV) + 0.5642533E+00 ( 15.354eV) + 0.5595562E+00 ( 15.226eV) + 0.5455719E+00 ( 14.846eV) + 0.5448331E+00 ( 14.826eV) + 0.5442644E+00 ( 14.810eV) + 0.5307635E+00 ( 14.443eV) + 0.5158032E+00 ( 14.036eV) + 0.5057320E+00 ( 13.762eV) + 0.4948857E+00 ( 13.467eV) + 0.4708813E+00 ( 12.813eV) + 0.4664781E+00 ( 12.694eV) + 0.4639409E+00 ( 12.625eV) + 0.4329471E+00 ( 11.781eV) + 0.4248556E+00 ( 11.561eV) + 0.4206968E+00 ( 11.448eV) + 0.4034409E+00 ( 10.978eV) + 0.3905014E+00 ( 10.626eV) + 0.3619844E+00 ( 9.850eV) + 0.3545287E+00 ( 9.647eV) + 0.3399205E+00 ( 9.250eV) + 0.3280877E+00 ( 8.928eV) + 0.3203475E+00 ( 8.717eV) + 0.3198767E+00 ( 8.704eV) + 0.3171809E+00 ( 8.631eV) + 0.3000467E+00 ( 8.165eV) + 0.2737271E+00 ( 7.449eV) + 0.2349897E+00 ( 6.394eV) + 0.2098025E+00 ( 5.709eV) + 0.2038138E+00 ( 5.546eV) + 0.1832485E+00 ( 4.986eV) + 0.1826626E+00 ( 4.971eV) + 0.1676002E+00 ( 4.561eV) + 0.1558171E+00 ( 4.240eV) + -0.5608946E-01 ( -1.526eV) + -0.9215938E-01 ( -2.508eV) + -0.1147709E+00 ( -3.123eV) + -0.1290059E+00 ( -3.510eV) + -0.1358482E+00 ( -3.697eV) + -0.1429204E+00 ( -3.889eV) + -0.1741800E+00 ( -4.740eV) + -0.2276609E+00 ( -6.195eV) + -0.2520866E+00 ( -6.860eV) + -0.2840673E+00 ( -7.730eV) + -0.3085412E+00 ( -8.396eV) + -0.3984200E+00 ( -10.842eV) + + Total PSPW energy : -0.2084995999E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306121E+01 + main loop : 0.132390E+02 + epilogue : 0.372360E-01 + total : 0.163375E+02 + cputime/step: 0.157608E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104518E+00 0.124426E-02 + dot products : 0.262060E+01 0.311976E-01 + geodesic : 0.234655E+01 0.279351E-01 + ffm_dgemm : 0.426475E+00 0.507708E-02 + fmf_dgemm : 0.183824E+01 0.218838E-01 + m_diagonalize : 0.424671E-01 0.505561E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.295897E+00 0.352259E-02 + local pseudopotentials : 0.578165E-03 0.688292E-05 + non-local pseudopotentials : 0.347493E+01 0.413683E-01 + hartree potentials : 0.136762E-01 0.162812E-03 + ion-ion interaction : 0.118296E+01 0.140829E-01 + structure factors : 0.989866E-01 0.117841E-02 + phase factors : 0.619888E-04 0.737962E-06 + masking and packing : 0.370953E+00 0.441611E-02 + queue fft : 0.391907E+01 0.466556E-01 + queue fft (serial) : 0.210888E+01 0.251058E-01 + queue fft (message passing): 0.146992E+01 0.174990E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:23 2011 <<< + Line search: + step= 0.50 grad=-1.6D-03 hess= 9.5D-02 energy= -208.499600 mode=bracket + new step= 0.01 predicted energy= -208.522489 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.704 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.858 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64248521 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085224855E+03 -0.53048E-05 0.34907E-03 + 20 -0.2085224952E+03 -0.93178E-07 0.32989E-06 + 30 -0.2085224955E+03 -0.48795E-08 0.76524E-08 + 40 -0.2085224955E+03 -0.75258E-09 0.21173E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085224955E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419515764E+02 ( 0.50407E+00/electron) + hartree energy : 0.4608455928E+02 ( 0.96009E+00/electron) + exc-corr energy : -0.5250220927E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020146627E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474597005E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442753380E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274545345E+01 ( -0.68220E-01/electron) + V_Coul (planewave) : 0.9216911856E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788377811E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359202035E+00 + + orbital energies: + 0.7041980E+00 ( 19.162eV) + 0.6095663E+00 ( 16.587eV) + 0.5791625E+00 ( 15.760eV) + 0.5635242E+00 ( 15.334eV) + 0.5576238E+00 ( 15.174eV) + 0.5447102E+00 ( 14.822eV) + 0.5440419E+00 ( 14.804eV) + 0.5434350E+00 ( 14.788eV) + 0.5303353E+00 ( 14.431eV) + 0.5155456E+00 ( 14.029eV) + 0.5056489E+00 ( 13.760eV) + 0.4950879E+00 ( 13.472eV) + 0.4710812E+00 ( 12.819eV) + 0.4657989E+00 ( 12.675eV) + 0.4640481E+00 ( 12.627eV) + 0.4325210E+00 ( 11.770eV) + 0.4240572E+00 ( 11.539eV) + 0.4196379E+00 ( 11.419eV) + 0.4034330E+00 ( 10.978eV) + 0.3898237E+00 ( 10.608eV) + 0.3616799E+00 ( 9.842eV) + 0.3543105E+00 ( 9.641eV) + 0.3399684E+00 ( 9.251eV) + 0.3273612E+00 ( 8.908eV) + 0.3204323E+00 ( 8.719eV) + 0.3198792E+00 ( 8.704eV) + 0.3167060E+00 ( 8.618eV) + 0.3001999E+00 ( 8.169eV) + 0.2732760E+00 ( 7.436eV) + 0.2346559E+00 ( 6.385eV) + 0.2098649E+00 ( 5.711eV) + 0.2037019E+00 ( 5.543eV) + 0.1832475E+00 ( 4.986eV) + 0.1824367E+00 ( 4.964eV) + 0.1673053E+00 ( 4.553eV) + 0.1555589E+00 ( 4.233eV) + -0.5639032E-01 ( -1.534eV) + -0.9272509E-01 ( -2.523eV) + -0.1148746E+00 ( -3.126eV) + -0.1289994E+00 ( -3.510eV) + -0.1357852E+00 ( -3.695eV) + -0.1425111E+00 ( -3.878eV) + -0.1739555E+00 ( -4.734eV) + -0.2277065E+00 ( -6.196eV) + -0.2519722E+00 ( -6.857eV) + -0.2839661E+00 ( -7.727eV) + -0.3090025E+00 ( -8.408eV) + -0.3983977E+00 ( -10.841eV) + + Total PSPW energy : -0.2085224955E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304372E+01 + main loop : 0.132545E+02 + epilogue : 0.367279E-01 + total : 0.163349E+02 + cputime/step: 0.159693E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103482E+00 0.124677E-02 + dot products : 0.261408E+01 0.314949E-01 + geodesic : 0.248520E+01 0.299421E-01 + ffm_dgemm : 0.424062E+00 0.510919E-02 + fmf_dgemm : 0.185424E+01 0.223403E-01 + m_diagonalize : 0.422378E-01 0.508889E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292010E+00 0.351820E-02 + local pseudopotentials : 0.577927E-03 0.696297E-05 + non-local pseudopotentials : 0.336041E+01 0.404869E-01 + hartree potentials : 0.132182E-01 0.159255E-03 + ion-ion interaction : 0.118303E+01 0.142534E-01 + structure factors : 0.987408E-01 0.118965E-02 + phase factors : 0.710487E-04 0.856009E-06 + masking and packing : 0.368791E+00 0.444326E-02 + queue fft : 0.388381E+01 0.467929E-01 + queue fft (serial) : 0.208270E+01 0.250928E-01 + queue fft (message passing): 0.146909E+01 0.176998E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:40 2011 <<< + + -------- + Step 144 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95732822 5.49575135 3.04482916 + 2 Si 14.0000 4.35541536 6.31271205 6.57150524 + 3 Si 14.0000 1.96436704 9.99396610 3.33852771 + 4 Si 14.0000 3.34837654 1.81449730 6.27780669 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21220439 9.13822128 8.73405826 + 7 Mg 12.0000 4.10053919 2.67024211 0.88227614 + 8 O 8.0000 0.09890176 8.30171278 1.64411456 + 9 O 8.0000 5.21384182 3.50675061 7.97221983 + 10 O 8.0000 3.45476692 7.26582166 3.45215175 + 11 O 8.0000 1.85797666 4.54264174 6.16418264 + 12 O 8.0000 0.54452377 5.82188810 9.55336279 + 13 O 8.0000 4.76821981 5.98657529 0.06297160 + 14 O 8.0000 1.25903121 2.12984050 2.34721480 + 15 O 8.0000 4.05371237 9.67862290 7.26911959 + 16 O 8.0000 4.58661682 11.31972552 3.58704111 + 17 O 8.0000 0.72612676 0.48873788 6.02929329 + 18 O 8.0000 0.11431727 7.69761832 5.62508373 + 19 O 8.0000 5.19842632 4.11084507 3.99125066 + 20 H 1.0000 5.58224288 9.26884318 4.86008386 + 21 H 1.0000 -0.26949929 2.53962022 4.75625054 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.704 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.858 beta= 98.234 gamma= 88.777 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:40 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.704 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.858 beta= 98.234 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64248521 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085224955E+03 -0.32824E-09 0.33205E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085224955E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419515831E+02 ( 0.50407E+00/electron) + hartree energy : 0.4608455996E+02 ( 0.96009E+00/electron) + exc-corr energy : -0.5250220931E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020146627E+03 ( -0.96197E+01/ion) + + kinetic (planewave) : 0.1474597017E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442753389E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274546241E+01 ( -0.68220E-01/electron) + V_Coul (planewave) : 0.9216911992E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788377817E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359202004E+00 + + orbital energies: + 0.7041980E+00 ( 19.162eV) + 0.6095663E+00 ( 16.587eV) + 0.5791625E+00 ( 15.760eV) + 0.5635242E+00 ( 15.334eV) + 0.5576239E+00 ( 15.174eV) + 0.5447102E+00 ( 14.822eV) + 0.5440419E+00 ( 14.804eV) + 0.5434350E+00 ( 14.788eV) + 0.5303353E+00 ( 14.431eV) + 0.5155456E+00 ( 14.029eV) + 0.5056489E+00 ( 13.760eV) + 0.4950879E+00 ( 13.472eV) + 0.4710812E+00 ( 12.819eV) + 0.4657989E+00 ( 12.675eV) + 0.4640481E+00 ( 12.627eV) + 0.4325211E+00 ( 11.770eV) + 0.4240572E+00 ( 11.539eV) + 0.4196379E+00 ( 11.419eV) + 0.4034330E+00 ( 10.978eV) + 0.3898237E+00 ( 10.608eV) + 0.3616799E+00 ( 9.842eV) + 0.3543105E+00 ( 9.641eV) + 0.3399684E+00 ( 9.251eV) + 0.3273612E+00 ( 8.908eV) + 0.3204323E+00 ( 8.719eV) + 0.3198792E+00 ( 8.704eV) + 0.3167060E+00 ( 8.618eV) + 0.3001999E+00 ( 8.169eV) + 0.2732760E+00 ( 7.436eV) + 0.2346559E+00 ( 6.385eV) + 0.2098649E+00 ( 5.711eV) + 0.2037019E+00 ( 5.543eV) + 0.1832475E+00 ( 4.986eV) + 0.1824367E+00 ( 4.964eV) + 0.1673053E+00 ( 4.553eV) + 0.1555589E+00 ( 4.233eV) + -0.5639030E-01 ( -1.534eV) + -0.9272508E-01 ( -2.523eV) + -0.1148746E+00 ( -3.126eV) + -0.1289994E+00 ( -3.510eV) + -0.1357852E+00 ( -3.695eV) + -0.1425111E+00 ( -3.878eV) + -0.1739555E+00 ( -4.734eV) + -0.2277065E+00 ( -6.196eV) + -0.2519722E+00 ( -6.857eV) + -0.2839661E+00 ( -7.727eV) + -0.3090025E+00 ( -8.408eV) + -0.3983977E+00 ( -10.841eV) + + Total PSPW energy : -0.2085224955E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00093 0.00170 -0.00038 ) + 2 Si ( 0.00093 -0.00170 0.00038 ) + 3 Si ( 0.00055 -0.00133 0.00065 ) + 4 Si ( -0.00055 0.00133 -0.00065 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00110 -0.00132 -0.00211 ) + 7 Mg ( 0.00110 0.00132 0.00211 ) + 8 O ( 0.00053 0.00071 -0.00015 ) + 9 O ( -0.00053 -0.00071 0.00015 ) + 10 O ( 0.00337 -0.00010 -0.00330 ) + 11 O ( -0.00337 0.00010 0.00330 ) + 12 O ( -0.00121 -0.00324 0.00252 ) + 13 O ( 0.00121 0.00324 -0.00252 ) + 14 O ( -0.00084 -0.00072 0.00122 ) + 15 O ( 0.00084 0.00072 -0.00122 ) + 16 O ( 0.00415 0.00377 -0.00962 ) + 17 O ( -0.00415 -0.00377 0.00962 ) + 18 O ( -0.00576 -0.00201 0.00704 ) + 19 O ( 0.00576 0.00201 -0.00704 ) + 20 H ( -0.00145 0.00000 0.00004 ) + 21 H ( 0.00145 0.00000 -0.00004 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.232703E-01 + |F|/nion = 0.110811E-02 + max|Fatom|= 0.111347E-01 ( 0.573eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00063 -0.00300 0.00454 ) + ( -0.00776 0.00485 -0.01606 ) + ( 0.00592 -0.01399 -0.00270 ) + =================================================== + |S| = 0.24694E-01 + pressure = 0.928E-03 au + = 0.273E+00 Mbar + = 0.273E+02 GPa + = 0.270E+06 atm + + + dE/da = 0.00047 + dE/db = 0.00485 + dE/dc = -0.00448 + dE/dalpha = 0.15501 + dE/dbeta = -0.03996 + dE/dgamma = 0.05534 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223699E+00 + main loop : 0.560277E+01 + epilogue : 0.370269E-01 + total : 0.586350E+01 + cputime/step: 0.140069E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334222E-01 0.835556E-02 + dot products : 0.381836E+00 0.954589E-01 + geodesic : 0.459354E-01 0.114838E-01 + ffm_dgemm : 0.134208E-01 0.335521E-02 + fmf_dgemm : 0.417788E-01 0.104447E-01 + m_diagonalize : 0.238109E-02 0.595272E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140991E-01 0.352478E-02 + local pseudopotentials : 0.434780E-02 0.108695E-02 + non-local pseudopotentials : 0.601447E+00 0.150362E+00 + hartree potentials : 0.641584E-03 0.160396E-03 + ion-ion interaction : 0.124297E+01 0.310743E+00 + structure factors : 0.312552E-01 0.781381E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.451756E-01 0.112939E-01 + queue fft : 0.193612E+00 0.484031E-01 + queue fft (serial) : 0.101286E+00 0.253215E-01 + queue fft (message passing): 0.754290E-01 0.188572E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 144 -208.52249550 -1.3D-05 0.15501 0.03364 0.00001 0.00007 10650.2 ok ok Restricting overall step due to uphill motion. alpha= 0.90 @@ -250715,7 +212387,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:05:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -250745,7 +212417,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978175881097 48.00000000000000 2.1824118903168710E-004 + 47.99976717092898 48.00000000000001 2.3282907101673800E-004 number of processors used: 1 processor grid : 1 x 1 @@ -250802,20 +212474,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.692 0.086 0.000 > - a2=< 0.000 11.028 0.000 > - a3=< -1.613 0.925 9.564 > - reciprocal: b1=< 0.939 0.000 0.158 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.693 b= 11.028 c= 9.744 - alpha= 84.550 beta= 99.456 gamma= 89.268 - omega= 705.8 + lattice: a1=< 6.723 0.146 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.420 0.778 9.609 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.420 beta= 98.274 gamma= 88.755 + omega= 708.1 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63880402 + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64286541 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -250830,86 +212502,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:05:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085004792E+03 -0.31435E-04 0.28153E-02 - 20 -0.2085005410E+03 -0.69701E-06 0.24109E-05 - 30 -0.2085005429E+03 -0.33658E-07 0.55313E-07 - 40 -0.2085005430E+03 -0.14359E-08 0.21137E-08 - 50 -0.2085005430E+03 -0.71660E-09 0.13915E-10 + 10 -0.2084985206E+03 -0.13232E-04 0.89537E-03 + 20 -0.2084985443E+03 -0.21840E-06 0.75277E-06 + 30 -0.2084985449E+03 -0.11806E-07 0.17882E-07 + 40 -0.2084985449E+03 -0.66477E-09 0.69207E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:06:03 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085005430E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2456626850E+02 ( 0.51180E+00/electron) - hartree energy : 0.4676855384E+02 ( 0.97434E+00/electron) - exc-corr energy : -0.5249548764E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016816139E+03 ( -0.96039E+01/ion) + total energy : -0.2084985449E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2423691101E+02 ( 0.50494E+00/electron) + hartree energy : 0.4603084751E+02 ( 0.95898E+00/electron) + exc-corr energy : -0.5250826009E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020874975E+03 ( -0.96232E+01/ion) - kinetic (planewave) : 0.1473860929E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1452572999E+03 ( -0.30262E+01/electron) - V_nl (planewave) : -0.3220788318E+01 ( -0.67100E-01/electron) - V_Coul (planewave) : 0.9353710769E+02 ( 0.19487E+01/electron) - V_xc. (planewave) : -0.6787884388E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8333203084E+00 + kinetic (planewave) : 0.1474523859E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441316671E+03 ( -0.30027E+01/electron) + V_nl (planewave) : -0.3254353728E+01 ( -0.67799E-01/electron) + V_Coul (planewave) : 0.9206169503E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6789114918E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356288991E+00 orbital energies: - 0.7290218E+00 ( 19.838eV) - 0.6145924E+00 ( 16.724eV) - 0.5873843E+00 ( 15.984eV) - 0.5757194E+00 ( 15.666eV) - 0.5661499E+00 ( 15.406eV) - 0.5561800E+00 ( 15.135eV) - 0.5526515E+00 ( 15.039eV) - 0.5416756E+00 ( 14.740eV) - 0.5355609E+00 ( 14.573eV) - 0.5222620E+00 ( 14.212eV) - 0.5136808E+00 ( 13.978eV) - 0.4886300E+00 ( 13.296eV) - 0.4809138E+00 ( 13.086eV) - 0.4745513E+00 ( 12.913eV) - 0.4570133E+00 ( 12.436eV) - 0.4331469E+00 ( 11.787eV) - 0.4282689E+00 ( 11.654eV) - 0.4222661E+00 ( 11.491eV) - 0.4119658E+00 ( 11.210eV) - 0.3841848E+00 ( 10.454eV) - 0.3660341E+00 ( 9.960eV) - 0.3604645E+00 ( 9.809eV) - 0.3418411E+00 ( 9.302eV) - 0.3332098E+00 ( 9.067eV) - 0.3229159E+00 ( 8.787eV) - 0.3210805E+00 ( 8.737eV) - 0.3109928E+00 ( 8.463eV) - 0.3005723E+00 ( 8.179eV) - 0.2862015E+00 ( 7.788eV) - 0.2427940E+00 ( 6.607eV) - 0.2044565E+00 ( 5.564eV) - 0.1988016E+00 ( 5.410eV) - 0.1892568E+00 ( 5.150eV) - 0.1790732E+00 ( 4.873eV) - 0.1701894E+00 ( 4.631eV) - 0.1548464E+00 ( 4.214eV) - -0.4636897E-01 ( -1.262eV) - -0.8428366E-01 ( -2.293eV) - -0.1089735E+00 ( -2.965eV) - -0.1273980E+00 ( -3.467eV) - -0.1293571E+00 ( -3.520eV) - -0.1441093E+00 ( -3.921eV) - -0.1689813E+00 ( -4.598eV) - -0.2281941E+00 ( -6.210eV) - -0.2440929E+00 ( -6.642eV) - -0.2913706E+00 ( -7.929eV) - -0.3022606E+00 ( -8.225eV) - -0.4000257E+00 ( -10.885eV) + 0.7040842E+00 ( 19.159eV) + 0.6099224E+00 ( 16.597eV) + 0.5791117E+00 ( 15.759eV) + 0.5644643E+00 ( 15.360eV) + 0.5601127E+00 ( 15.242eV) + 0.5458824E+00 ( 14.854eV) + 0.5455075E+00 ( 14.844eV) + 0.5443743E+00 ( 14.813eV) + 0.5311961E+00 ( 14.455eV) + 0.5162070E+00 ( 14.047eV) + 0.5057701E+00 ( 13.763eV) + 0.4946636E+00 ( 13.461eV) + 0.4709600E+00 ( 12.816eV) + 0.4664402E+00 ( 12.693eV) + 0.4640485E+00 ( 12.628eV) + 0.4331794E+00 ( 11.788eV) + 0.4251685E+00 ( 11.570eV) + 0.4210436E+00 ( 11.457eV) + 0.4033665E+00 ( 10.976eV) + 0.3909308E+00 ( 10.638eV) + 0.3621351E+00 ( 9.854eV) + 0.3544944E+00 ( 9.646eV) + 0.3400520E+00 ( 9.253eV) + 0.3285011E+00 ( 8.939eV) + 0.3201710E+00 ( 8.712eV) + 0.3198368E+00 ( 8.703eV) + 0.3174760E+00 ( 8.639eV) + 0.2999770E+00 ( 8.163eV) + 0.2739093E+00 ( 7.454eV) + 0.2352393E+00 ( 6.401eV) + 0.2099000E+00 ( 5.712eV) + 0.2039836E+00 ( 5.551eV) + 0.1833712E+00 ( 4.990eV) + 0.1830181E+00 ( 4.980eV) + 0.1676907E+00 ( 4.563eV) + 0.1560541E+00 ( 4.246eV) + -0.5581928E-01 ( -1.519eV) + -0.9164917E-01 ( -2.494eV) + -0.1145095E+00 ( -3.116eV) + -0.1289064E+00 ( -3.508eV) + -0.1357112E+00 ( -3.693eV) + -0.1430655E+00 ( -3.893eV) + -0.1741503E+00 ( -4.739eV) + -0.2274920E+00 ( -6.190eV) + -0.2520334E+00 ( -6.858eV) + -0.2839814E+00 ( -7.728eV) + -0.3081436E+00 ( -8.385eV) + -0.3983262E+00 ( -10.839eV) - Total PSPW energy : -0.2085005430E+03 + Total PSPW energy : -0.2084985449E+03 === Spin Contamination === @@ -250945,43 +212616,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309905E+01 - main loop : 0.145858E+02 - epilogue : 0.361011E-01 - total : 0.177209E+02 - cputime/step: 0.150369E+00 ( 97 evalulations, 42 linesearches) + prologue : 0.306265E+01 + main loop : 0.140749E+02 + epilogue : 0.371809E-01 + total : 0.171747E+02 + cputime/step: 0.152988E+00 ( 92 evalulations, 40 linesearches) Time spent doing total step - FFTs : 0.119372E+00 0.123064E-02 - dot products : 0.261869E+01 0.269968E-01 - geodesic : 0.272533E+01 0.280962E-01 - ffm_dgemm : 0.516722E+00 0.532703E-02 - fmf_dgemm : 0.210961E+01 0.217485E-01 - m_diagonalize : 0.500333E-01 0.515808E-03 + FFTs : 0.113753E+00 0.123645E-02 + dot products : 0.271885E+01 0.295527E-01 + geodesic : 0.259204E+01 0.281743E-01 + ffm_dgemm : 0.471230E+00 0.512206E-02 + fmf_dgemm : 0.202275E+01 0.219865E-01 + m_diagonalize : 0.469396E-01 0.510213E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343794E+00 0.354427E-02 - local pseudopotentials : 0.694990E-03 0.716485E-05 - non-local pseudopotentials : 0.334448E+01 0.344792E-01 - hartree potentials : 0.128975E-01 0.132964E-03 - ion-ion interaction : 0.147656E+01 0.152223E-01 - structure factors : 0.109893E+00 0.113291E-02 - phase factors : 0.548363E-04 0.565322E-06 - masking and packing : 0.509721E+00 0.525485E-02 - queue fft : 0.464635E+01 0.479006E-01 - queue fft (serial) : 0.252510E+01 0.260320E-01 - queue fft (message passing): 0.177507E+01 0.182997E-01 + exchange correlation : 0.324337E+00 0.352540E-02 + local pseudopotentials : 0.568151E-03 0.617556E-05 + non-local pseudopotentials : 0.355548E+01 0.386465E-01 + hartree potentials : 0.146689E-01 0.159445E-03 + ion-ion interaction : 0.118473E+01 0.128775E-01 + structure factors : 0.100863E+00 0.109633E-02 + phase factors : 0.588894E-04 0.640102E-06 + masking and packing : 0.407022E+00 0.442415E-02 + queue fft : 0.426553E+01 0.463645E-01 + queue fft (serial) : 0.231950E+01 0.252120E-01 + queue fft (message passing): 0.158251E+01 0.172012E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:51:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:06:03 2011 <<< Line search: - step= 0.90 grad=-4.5D-03 hess= 4.1D-03 energy= -208.500543 mode=downhill - new step= 0.54 predicted energy= -208.501064 + step= 0.90 grad=-1.5D-03 hess= 3.1D-02 energy= -208.498545 mode=bracket + new step= 0.02 predicted energy= -208.522513 **************************************************** * * * NWPW PSPW Calculation * @@ -250997,7 +212668,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:06:03 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -251027,7 +212698,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99984159869229 48.00000000000000 1.5840130771493932E-004 + 47.99995520575627 48.00000000000000 4.4794243734713746E-005 number of processors used: 1 processor grid : 1 x 1 @@ -251084,20 +212755,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.695 0.090 0.000 > - a2=< 0.000 11.017 0.000 > - a3=< -1.578 0.920 9.571 > - reciprocal: b1=< 0.938 0.000 0.155 > - b2=< -0.008 0.570 -0.056 > - b3=< 0.000 0.000 0.656 > - lattice: a= 6.696 b= 11.017 c= 9.744 - alpha= 84.581 beta= 99.245 gamma= 89.231 - omega= 706.0 + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.847 beta= 98.235 gamma= 88.777 + omega= 708.7 - density cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1615 waves 1615 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63939274 + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249472 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -251112,85 +212783,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:06:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084912869E+03 -0.50494E-05 0.45027E-03 - 20 -0.2084912968E+03 -0.12448E-06 0.38533E-06 - 30 -0.2084912972E+03 -0.81903E-08 0.10392E-07 - 40 -0.2084912972E+03 -0.88839E-09 0.39334E-09 + 10 -0.2085225052E+03 -0.13172E-04 0.88048E-03 + 20 -0.2085225289E+03 -0.22002E-06 0.76448E-06 + 30 -0.2085225295E+03 -0.11267E-07 0.17361E-07 + 40 -0.2085225295E+03 -0.84762E-09 0.64448E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:06:19 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084912972E+03 ( -0.99282E+01/ion) - total orbital energy: 0.2454973529E+02 ( 0.51145E+00/electron) - hartree energy : 0.4674400381E+02 ( 0.97383E+00/electron) - exc-corr energy : -0.5249414933E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2016797665E+03 ( -0.96038E+01/ion) + total energy : -0.2085225295E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419609927E+02 ( 0.50409E+00/electron) + hartree energy : 0.4608374978E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250248862E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020165238E+03 ( -0.96198E+01/ion) - kinetic (planewave) : 0.1473650356E+03 ( 0.30701E+01/electron) - V_local (planewave) : -0.1452199619E+03 ( -0.30254E+01/electron) - V_nl (planewave) : -0.3206458998E+01 ( -0.66801E-01/electron) - V_Coul (planewave) : 0.9348800763E+02 ( 0.19477E+01/electron) - V_xc. (planewave) : -0.6787688711E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8334086835E+00 + kinetic (planewave) : 0.1474611404E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442734460E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274961340E+01 ( -0.68228E-01/electron) + V_Coul (planewave) : 0.9216749956E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788413338E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8359154201E+00 orbital energies: - 0.7285537E+00 ( 19.825eV) - 0.6144637E+00 ( 16.721eV) - 0.5873192E+00 ( 15.982eV) - 0.5759445E+00 ( 15.672eV) - 0.5660813E+00 ( 15.404eV) - 0.5559875E+00 ( 15.129eV) - 0.5526981E+00 ( 15.040eV) - 0.5406546E+00 ( 14.712eV) - 0.5354543E+00 ( 14.571eV) - 0.5221941E+00 ( 14.210eV) - 0.5137958E+00 ( 13.981eV) - 0.4889938E+00 ( 13.306eV) - 0.4805998E+00 ( 13.078eV) - 0.4747994E+00 ( 12.920eV) - 0.4574694E+00 ( 12.448eV) - 0.4334225E+00 ( 11.794eV) - 0.4283950E+00 ( 11.657eV) - 0.4220473E+00 ( 11.485eV) - 0.4113671E+00 ( 11.194eV) - 0.3839851E+00 ( 10.449eV) - 0.3655021E+00 ( 9.946eV) - 0.3601151E+00 ( 9.799eV) - 0.3412196E+00 ( 9.285eV) - 0.3325448E+00 ( 9.049eV) - 0.3229080E+00 ( 8.787eV) - 0.3211815E+00 ( 8.740eV) - 0.3108954E+00 ( 8.460eV) - 0.3003817E+00 ( 8.174eV) - 0.2857621E+00 ( 7.776eV) - 0.2426488E+00 ( 6.603eV) - 0.2046035E+00 ( 5.568eV) - 0.1990689E+00 ( 5.417eV) - 0.1888811E+00 ( 5.140eV) - 0.1786962E+00 ( 4.863eV) - 0.1700899E+00 ( 4.628eV) - 0.1547620E+00 ( 4.211eV) - -0.4673280E-01 ( -1.272eV) - -0.8467627E-01 ( -2.304eV) - -0.1087016E+00 ( -2.958eV) - -0.1278171E+00 ( -3.478eV) - -0.1300894E+00 ( -3.540eV) - -0.1443598E+00 ( -3.928eV) - -0.1691795E+00 ( -4.604eV) - -0.2285744E+00 ( -6.220eV) - -0.2441057E+00 ( -6.643eV) - -0.2918345E+00 ( -7.941eV) - -0.3023613E+00 ( -8.228eV) - -0.4001868E+00 ( -10.890eV) + 0.7041936E+00 ( 19.162eV) + 0.6095853E+00 ( 16.588eV) + 0.5791665E+00 ( 15.760eV) + 0.5635347E+00 ( 15.335eV) + 0.5576394E+00 ( 15.174eV) + 0.5447259E+00 ( 14.823eV) + 0.5440508E+00 ( 14.804eV) + 0.5434785E+00 ( 14.789eV) + 0.5303562E+00 ( 14.432eV) + 0.5155683E+00 ( 14.029eV) + 0.5056561E+00 ( 13.760eV) + 0.4950843E+00 ( 13.472eV) + 0.4710874E+00 ( 12.819eV) + 0.4658049E+00 ( 12.675eV) + 0.4640501E+00 ( 12.628eV) + 0.4325323E+00 ( 11.770eV) + 0.4240690E+00 ( 11.540eV) + 0.4196565E+00 ( 11.420eV) + 0.4034314E+00 ( 10.978eV) + 0.3898498E+00 ( 10.608eV) + 0.3616844E+00 ( 9.842eV) + 0.3543015E+00 ( 9.641eV) + 0.3399724E+00 ( 9.251eV) + 0.3273912E+00 ( 8.909eV) + 0.3204172E+00 ( 8.719eV) + 0.3198813E+00 ( 8.704eV) + 0.3167245E+00 ( 8.619eV) + 0.3001956E+00 ( 8.169eV) + 0.2732830E+00 ( 7.436eV) + 0.2346712E+00 ( 6.386eV) + 0.2098688E+00 ( 5.711eV) + 0.2037091E+00 ( 5.543eV) + 0.1832546E+00 ( 4.987eV) + 0.1824556E+00 ( 4.965eV) + 0.1673115E+00 ( 4.553eV) + 0.1555736E+00 ( 4.233eV) + -0.5637269E-01 ( -1.534eV) + -0.9269235E-01 ( -2.522eV) + -0.1148588E+00 ( -3.125eV) + -0.1289909E+00 ( -3.510eV) + -0.1357774E+00 ( -3.695eV) + -0.1425206E+00 ( -3.878eV) + -0.1739557E+00 ( -4.734eV) + -0.2276962E+00 ( -6.196eV) + -0.2519693E+00 ( -6.856eV) + -0.2839632E+00 ( -7.727eV) + -0.3089772E+00 ( -8.408eV) + -0.3983927E+00 ( -10.841eV) - Total PSPW energy : -0.2084912972E+03 + Total PSPW energy : -0.2085225295E+03 === Spin Contamination === @@ -251226,44 +212897,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308802E+01 - main loop : 0.126381E+02 - epilogue : 0.358741E-01 - total : 0.157620E+02 - cputime/step: 0.146955E+00 ( 86 evalulations, 38 linesearches) + prologue : 0.307571E+01 + main loop : 0.137089E+02 + epilogue : 0.371361E-01 + total : 0.168218E+02 + cputime/step: 0.155783E+00 ( 88 evalulations, 39 linesearches) Time spent doing total step - FFTs : 0.104917E+00 0.121996E-02 - dot products : 0.230230E+01 0.267709E-01 - geodesic : 0.232644E+01 0.270517E-01 - ffm_dgemm : 0.461826E+00 0.537007E-02 - fmf_dgemm : 0.184613E+01 0.214666E-01 - m_diagonalize : 0.452423E-01 0.526073E-03 + FFTs : 0.108750E+00 0.123579E-02 + dot products : 0.266582E+01 0.302934E-01 + geodesic : 0.253639E+01 0.288226E-01 + ffm_dgemm : 0.459875E+00 0.522585E-02 + fmf_dgemm : 0.198256E+01 0.225291E-01 + m_diagonalize : 0.458212E-01 0.520695E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.303948E+00 0.353428E-02 - local pseudopotentials : 0.566959E-03 0.659255E-05 - non-local pseudopotentials : 0.291787E+01 0.339287E-01 - hartree potentials : 0.117176E-01 0.136251E-03 - ion-ion interaction : 0.118155E+01 0.137389E-01 - structure factors : 0.918450E-01 0.106797E-02 - phase factors : 0.631809E-04 0.734662E-06 - masking and packing : 0.433955E+00 0.504599E-02 - queue fft : 0.405302E+01 0.471282E-01 - queue fft (serial) : 0.220704E+01 0.256633E-01 - queue fft (message passing): 0.153448E+01 0.178428E-01 + exchange correlation : 0.309675E+00 0.351904E-02 + local pseudopotentials : 0.541925E-03 0.615824E-05 + non-local pseudopotentials : 0.346582E+01 0.393843E-01 + hartree potentials : 0.139568E-01 0.158600E-03 + ion-ion interaction : 0.118384E+01 0.134527E-01 + structure factors : 0.100584E+00 0.114300E-02 + phase factors : 0.610352E-04 0.693581E-06 + masking and packing : 0.386043E+00 0.438685E-02 + queue fft : 0.407373E+01 0.462923E-01 + queue fft (serial) : 0.220734E+01 0.250834E-01 + queue fft (message passing): 0.152254E+01 0.173016E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:51:32 2011 <<< -warning: line search expected E= -208.501064 found E= -208.491297 Backtracking to alpha= 0.90 + >>> JOB COMPLETED AT Thu Apr 7 10:06:20 2011 <<< -------- - Step 198 + Step 145 -------- @@ -251274,45 +212944,45 @@ warning: line search expected E= -208.501064 found E= -208.491297 Backtracki No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.86297918 5.54710348 2.99322744 - 2 Si 14.0000 4.21631171 6.49137043 6.57123631 - 3 Si 14.0000 1.82067789 9.89179174 3.60872409 - 4 Si 14.0000 3.25861300 2.14668217 5.95573966 + 1 Si 14.0000 0.95723463 5.49637755 3.04483000 + 2 Si 14.0000 4.35527136 6.31405901 6.57133025 + 3 Si 14.0000 1.96431399 9.99459244 3.33844953 + 4 Si 14.0000 3.34819201 1.81584412 6.27771072 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.09324416 9.42725599 8.81686355 - 7 Mg 12.0000 3.98604674 2.61121792 0.74760020 - 8 O 8.0000 0.08862418 8.39190963 1.61439986 - 9 O 8.0000 4.99066671 3.64656429 7.95006389 - 10 O 8.0000 3.46596992 7.26398718 3.31241286 - 11 O 8.0000 1.61332097 4.77448673 6.25205089 - 12 O 8.0000 0.30314679 6.06287131 9.47618254 - 13 O 8.0000 4.77614410 5.97560260 0.08828121 - 14 O 8.0000 1.20423772 2.33115865 2.42728258 - 15 O 8.0000 3.87505317 9.70731526 7.13718117 - 16 O 8.0000 4.43008094 11.40237565 3.42721982 - 17 O 8.0000 0.64920995 0.63609826 6.13724393 - 18 O 8.0000 0.03235130 7.89486470 5.52876262 - 19 O 8.0000 5.04693959 4.14360922 4.03570113 - 20 H 1.0000 5.33167490 9.45151902 4.83218800 - 21 H 1.0000 -0.25238401 2.58695489 4.73227575 + 6 Mg 12.0000 1.21194646 9.13993375 8.73384653 + 7 Mg 12.0000 4.10055954 2.67050281 0.88231372 + 8 O 8.0000 0.09890175 8.30203170 1.64405491 + 9 O 8.0000 5.21360425 3.50840486 7.97210534 + 10 O 8.0000 3.45471712 7.26651446 3.45201421 + 11 O 8.0000 1.85778888 4.54392210 6.16414603 + 12 O 8.0000 0.54426024 5.82375118 9.55327822 + 13 O 8.0000 4.76824576 5.98668538 0.06288203 + 14 O 8.0000 1.25897243 2.13040213 2.34716152 + 15 O 8.0000 4.05353356 9.68003443 7.26899873 + 16 O 8.0000 4.58650185 11.32045547 3.58698274 + 17 O 8.0000 0.72600414 0.48998109 6.02917751 + 18 O 8.0000 0.11415449 7.69875131 5.62495610 + 19 O 8.0000 5.19835151 4.11168525 3.99120415 + 20 H 1.0000 5.58206498 9.26999232 4.85998518 + 21 H 1.0000 -0.26955898 2.54044424 4.75617507 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.692 0.086 0.000 > - a2=< 0.000 11.028 0.000 > - a3=< -1.613 0.925 9.564 > - a= 6.693 b= 11.028 c= 9.744 - alpha= 84.550 beta= 99.456 gamma= 89.268 - omega= 705.8 + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.847 beta= 98.235 gamma= 88.777 + omega= 708.7 reciprocal lattice vectors in a.u. - b1=< 0.939 0.000 0.158 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > Atomic Mass ----------- @@ -251351,37 +213021,10 @@ warning: line search expected E= -208.501064 found E= -208.491297 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:06:20 2011 <<< ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995565145925 48.00000000000000 4.4348540747307652E-005 number of processors used: 1 processor grid : 1 x 1 @@ -251438,20 +213081,20 @@ warning: line search expected E= -208.501064 found E= -208.491297 Backtracki supercell: cell_name: cell_default - lattice: a1=< 6.692 0.086 0.000 > - a2=< 0.000 11.028 0.000 > - a3=< -1.613 0.925 9.564 > - reciprocal: b1=< 0.939 0.000 0.158 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.693 b= 11.028 c= 9.744 - alpha= 84.550 beta= 99.456 gamma= 89.268 - omega= 705.8 + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.847 beta= 98.235 gamma= 88.777 + omega= 708.7 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63880402 + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249472 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -251466,85 +213109,82 @@ warning: line search expected E= -208.501064 found E= -208.491297 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:06:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085005321E+03 -0.52432E-05 0.45787E-03 - 20 -0.2085005426E+03 -0.13168E-06 0.40985E-06 - 30 -0.2085005430E+03 -0.85887E-08 0.11124E-07 - 40 -0.2085005430E+03 -0.91076E-09 0.42087E-09 + 10 -0.2085225295E+03 -0.37120E-09 0.38442E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:06:21 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085005430E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2456627885E+02 ( 0.51180E+00/electron) - hartree energy : 0.4676856468E+02 ( 0.97435E+00/electron) - exc-corr energy : -0.5249548876E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016816139E+03 ( -0.96039E+01/ion) + total energy : -0.2085225295E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419609854E+02 ( 0.50409E+00/electron) + hartree energy : 0.4608374899E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250248842E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020165238E+03 ( -0.96198E+01/ion) - kinetic (planewave) : 0.1473860960E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1452573183E+03 ( -0.30262E+01/electron) - V_nl (planewave) : -0.3220782768E+01 ( -0.67100E-01/electron) - V_Coul (planewave) : 0.9353712936E+02 ( 0.19487E+01/electron) - V_xc. (planewave) : -0.6787884549E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8333202418E+00 + kinetic (planewave) : 0.1474611396E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442734449E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274961067E+01 ( -0.68228E-01/electron) + V_Coul (planewave) : 0.9216749798E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788413311E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8359154242E+00 orbital energies: - 0.7290214E+00 ( 19.838eV) - 0.6145924E+00 ( 16.724eV) - 0.5873844E+00 ( 15.984eV) - 0.5757195E+00 ( 15.666eV) - 0.5661500E+00 ( 15.406eV) - 0.5561802E+00 ( 15.135eV) - 0.5526517E+00 ( 15.039eV) - 0.5416757E+00 ( 14.740eV) - 0.5355610E+00 ( 14.573eV) - 0.5222620E+00 ( 14.212eV) - 0.5136810E+00 ( 13.978eV) - 0.4886301E+00 ( 13.296eV) - 0.4809138E+00 ( 13.086eV) - 0.4745514E+00 ( 12.913eV) - 0.4570136E+00 ( 12.436eV) - 0.4331471E+00 ( 11.787eV) - 0.4282691E+00 ( 11.654eV) - 0.4222660E+00 ( 11.491eV) - 0.4119660E+00 ( 11.210eV) - 0.3841849E+00 ( 10.454eV) - 0.3660342E+00 ( 9.960eV) - 0.3604647E+00 ( 9.809eV) - 0.3418412E+00 ( 9.302eV) - 0.3332099E+00 ( 9.067eV) - 0.3229161E+00 ( 8.787eV) - 0.3210806E+00 ( 8.737eV) - 0.3109929E+00 ( 8.463eV) - 0.3005725E+00 ( 8.179eV) - 0.2862015E+00 ( 7.788eV) - 0.2427942E+00 ( 6.607eV) - 0.2044565E+00 ( 5.564eV) - 0.1988017E+00 ( 5.410eV) - 0.1892568E+00 ( 5.150eV) - 0.1790733E+00 ( 4.873eV) - 0.1701895E+00 ( 4.631eV) - 0.1548466E+00 ( 4.214eV) - -0.4636865E-01 ( -1.262eV) - -0.8428353E-01 ( -2.293eV) - -0.1089734E+00 ( -2.965eV) - -0.1273980E+00 ( -3.467eV) - -0.1293569E+00 ( -3.520eV) - -0.1441090E+00 ( -3.921eV) - -0.1689812E+00 ( -4.598eV) - -0.2281940E+00 ( -6.210eV) - -0.2440928E+00 ( -6.642eV) - -0.2913706E+00 ( -7.929eV) - -0.3022603E+00 ( -8.225eV) - -0.4000257E+00 ( -10.885eV) + 0.7041936E+00 ( 19.162eV) + 0.6095853E+00 ( 16.588eV) + 0.5791665E+00 ( 15.760eV) + 0.5635347E+00 ( 15.335eV) + 0.5576394E+00 ( 15.174eV) + 0.5447259E+00 ( 14.823eV) + 0.5440508E+00 ( 14.804eV) + 0.5434785E+00 ( 14.789eV) + 0.5303562E+00 ( 14.432eV) + 0.5155683E+00 ( 14.029eV) + 0.5056561E+00 ( 13.760eV) + 0.4950843E+00 ( 13.472eV) + 0.4710874E+00 ( 12.819eV) + 0.4658049E+00 ( 12.675eV) + 0.4640501E+00 ( 12.628eV) + 0.4325323E+00 ( 11.770eV) + 0.4240690E+00 ( 11.540eV) + 0.4196565E+00 ( 11.420eV) + 0.4034314E+00 ( 10.978eV) + 0.3898497E+00 ( 10.608eV) + 0.3616844E+00 ( 9.842eV) + 0.3543015E+00 ( 9.641eV) + 0.3399724E+00 ( 9.251eV) + 0.3273912E+00 ( 8.909eV) + 0.3204172E+00 ( 8.719eV) + 0.3198813E+00 ( 8.704eV) + 0.3167245E+00 ( 8.619eV) + 0.3001955E+00 ( 8.169eV) + 0.2732830E+00 ( 7.436eV) + 0.2346712E+00 ( 6.386eV) + 0.2098688E+00 ( 5.711eV) + 0.2037091E+00 ( 5.543eV) + 0.1832546E+00 ( 4.987eV) + 0.1824556E+00 ( 4.965eV) + 0.1673115E+00 ( 4.553eV) + 0.1555736E+00 ( 4.233eV) + -0.5637271E-01 ( -1.534eV) + -0.9269236E-01 ( -2.522eV) + -0.1148588E+00 ( -3.125eV) + -0.1289909E+00 ( -3.510eV) + -0.1357774E+00 ( -3.695eV) + -0.1425206E+00 ( -3.878eV) + -0.1739557E+00 ( -4.734eV) + -0.2276962E+00 ( -6.196eV) + -0.2519694E+00 ( -6.856eV) + -0.2839632E+00 ( -7.727eV) + -0.3089772E+00 ( -8.408eV) + -0.3983927E+00 ( -10.841eV) - Total PSPW energy : -0.2085005430E+03 + Total PSPW energy : -0.2085225295E+03 === Spin Contamination === @@ -251580,32 +213220,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00423 -0.00114 -0.00162 ) - 2 Si ( 0.00423 0.00114 0.00162 ) - 3 Si ( 0.00527 0.00867 0.00539 ) - 4 Si ( -0.00527 -0.00867 -0.00539 ) + 1 Si ( -0.00089 0.00169 -0.00040 ) + 2 Si ( 0.00089 -0.00169 0.00040 ) + 3 Si ( 0.00054 -0.00132 0.00070 ) + 4 Si ( -0.00054 0.00132 -0.00070 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00527 -0.00070 0.00037 ) - 7 Mg ( -0.00527 0.00070 -0.00037 ) - 8 O ( -0.01263 0.01496 0.00164 ) - 9 O ( 0.01263 -0.01496 -0.00164 ) - 10 O ( -0.01136 0.00740 -0.01359 ) - 11 O ( 0.01136 -0.00740 0.01359 ) - 12 O ( 0.01283 0.01050 0.00919 ) - 13 O ( -0.01283 -0.01050 -0.00919 ) - 14 O ( 0.00148 0.02273 0.01436 ) - 15 O ( -0.00148 -0.02273 -0.01436 ) - 16 O ( 0.01280 -0.00466 0.01452 ) - 17 O ( -0.01280 0.00466 -0.01452 ) - 18 O ( -0.00325 -0.00032 0.00133 ) - 19 O ( 0.00325 0.00032 -0.00133 ) - 20 H ( 0.00397 0.00565 -0.00139 ) - 21 H ( -0.00397 -0.00565 0.00139 ) + 6 Mg ( -0.00113 -0.00129 -0.00209 ) + 7 Mg ( 0.00113 0.00129 0.00209 ) + 8 O ( 0.00051 0.00066 -0.00012 ) + 9 O ( -0.00051 -0.00066 0.00012 ) + 10 O ( 0.00337 -0.00009 -0.00331 ) + 11 O ( -0.00337 0.00009 0.00331 ) + 12 O ( -0.00121 -0.00313 0.00248 ) + 13 O ( 0.00121 0.00313 -0.00248 ) + 14 O ( -0.00088 -0.00075 0.00125 ) + 15 O ( 0.00088 0.00075 -0.00125 ) + 16 O ( 0.00417 0.00376 -0.00961 ) + 17 O ( -0.00417 -0.00376 0.00961 ) + 18 O ( -0.00573 -0.00198 0.00706 ) + 19 O ( 0.00573 0.00198 -0.00706 ) + 20 H ( -0.00146 0.00002 0.00002 ) + 21 H ( 0.00146 -0.00002 -0.00002 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.704165E-01 - |F|/nion = 0.335317E-02 - max|Fatom|= 0.269242E-01 ( 1.385eV/Angstrom) + |F| = 0.232238E-01 + |F|/nion = 0.110590E-02 + max|Fatom|= 0.111331E-01 ( 0.572eV/Angstrom) pseudopotential is not correctly formatted: @@ -251632,23 +213272,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00749 0.01168 0.01863 ) - ( 0.01996 -0.01589 -0.00812 ) - ( 0.02966 -0.00833 0.01258 ) + S = ( 0.00062 -0.00295 0.00449 ) + ( -0.00763 0.00476 -0.01571 ) + ( 0.00583 -0.01368 -0.00278 ) =================================================== - |S| = 0.48623E-01 - pressure = 0.140E-02 au - = 0.410E+00 Mbar - = 0.410E+02 GPa - = 0.405E+06 atm + |S| = 0.24198E-01 + pressure = 0.866E-03 au + = 0.255E+00 Mbar + = 0.255E+02 GPa + = 0.251E+06 atm - dE/da = 0.00774 - dE/db = -0.01589 - dE/dc = 0.00850 - dE/dalpha = 0.09318 - dE/dbeta = -0.19949 - dE/dgamma = -0.11331 + dE/da = 0.00045 + dE/db = 0.00476 + dE/dc = -0.00453 + dE/dalpha = 0.15152 + dE/dbeta = -0.03935 + dE/dgamma = 0.05437 output psi filename:/scratch/talc2/talc2.movecs @@ -251657,46 +213297,47 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.308109E+01 - main loop : 0.174323E+02 - epilogue : 0.359900E-01 - total : 0.205494E+02 - cputime/step: 0.202702E+00 ( 86 evalulations, 38 linesearches) + prologue : 0.223971E+00 + main loop : 0.557887E+01 + epilogue : 0.366879E-01 + total : 0.583952E+01 + cputime/step: 0.139472E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.130058E+00 0.151230E-02 - dot products : 0.254195E+01 0.295575E-01 - geodesic : 0.240602E+01 0.279770E-01 - ffm_dgemm : 0.462094E+00 0.537318E-02 - fmf_dgemm : 0.189165E+01 0.219960E-01 - m_diagonalize : 0.451090E-01 0.524524E-03 + FFTs : 0.339417E-01 0.848544E-02 + dot products : 0.346885E+00 0.867212E-01 + geodesic : 0.453072E-01 0.113268E-01 + ffm_dgemm : 0.134912E-01 0.337279E-02 + fmf_dgemm : 0.416889E-01 0.104222E-01 + m_diagonalize : 0.246501E-02 0.616252E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304964E+00 0.354609E-02 - local pseudopotentials : 0.445461E-02 0.517978E-04 - non-local pseudopotentials : 0.331810E+01 0.385826E-01 - hartree potentials : 0.118773E-01 0.138108E-03 - ion-ion interaction : 0.212732E+01 0.247363E-01 - structure factors : 0.108839E+00 0.126556E-02 - phase factors : 0.622272E-04 0.723573E-06 - masking and packing : 0.455153E+00 0.529247E-02 - queue fft : 0.407738E+01 0.474114E-01 - queue fft (serial) : 0.221989E+01 0.258127E-01 - queue fft (message passing): 0.154712E+01 0.179897E-01 + exchange correlation : 0.141001E-01 0.352502E-02 + local pseudopotentials : 0.453091E-02 0.113273E-02 + non-local pseudopotentials : 0.576387E+00 0.144097E+00 + hartree potentials : 0.673532E-03 0.168383E-03 + ion-ion interaction : 0.124345E+01 0.310863E+00 + structure factors : 0.312388E-01 0.780970E-02 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.458066E-01 0.114517E-01 + queue fft : 0.192814E+00 0.482034E-01 + queue fft (serial) : 0.101350E+00 0.253376E-01 + queue fft (message passing): 0.748341E-01 0.187085E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:51:53 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:06:25 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 198 -208.50054301 -7.0D-04 0.25061 0.08493 0.00374 0.02758 10865.5 - +@ 145 -208.52252954 -3.4D-05 0.15152 0.03332 0.00003 0.00020 10690.0 + ok ok + Restricting overall step due to uphill motion. alpha= 0.90 **************************************************** * * * NWPW PSPW Calculation * @@ -251712,7 +213353,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:06:25 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -251742,7 +213383,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99938881468245 48.00000000000000 6.1118531754544847E-004 + 47.99976742381006 48.00000000000000 2.3257618994421136E-004 number of processors used: 1 processor grid : 1 x 1 @@ -251799,302 +213440,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.686 0.075 0.000 > - a2=< 0.000 11.058 0.000 > - a3=< -1.769 0.938 9.535 > - reciprocal: b1=< 0.940 0.000 0.174 > - b2=< -0.006 0.568 -0.057 > - b3=< 0.000 0.000 0.659 > - lattice: a= 6.686 b= 11.058 c= 9.743 - alpha= 84.473 beta= 100.395 gamma= 89.361 - omega= 705.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1610 waves 1610 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1610 waves 1610 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63762430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2084704430E+03 -0.62458E-04 0.42980E-02 - 20 -0.2084705566E+03 -0.10935E-05 0.39663E-05 - 30 -0.2084705594E+03 -0.51561E-07 0.81703E-07 - 40 -0.2084705596E+03 -0.17335E-08 0.34135E-08 - 50 -0.2084705596E+03 -0.93974E-09 0.16418E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2084705596E+03 ( -0.99272E+01/ion) - total orbital energy: 0.2465798100E+02 ( 0.51371E+00/electron) - hartree energy : 0.4677020421E+02 ( 0.97438E+00/electron) - exc-corr energy : -0.5249424823E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2017417541E+03 ( -0.96068E+01/ion) - - kinetic (planewave) : 0.1473208806E+03 ( 0.30692E+01/electron) - V_local (planewave) : -0.1451492664E+03 ( -0.30239E+01/electron) - V_nl (planewave) : -0.3176375630E+01 ( -0.66174E-01/electron) - V_Coul (planewave) : 0.9354040843E+02 ( 0.19488E+01/electron) - V_xc. (planewave) : -0.6787766594E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8326239912E+00 - - orbital energies: - 0.7308035E+00 ( 19.886eV) - 0.6151212E+00 ( 16.738eV) - 0.5883298E+00 ( 16.009eV) - 0.5759550E+00 ( 15.673eV) - 0.5671633E+00 ( 15.433eV) - 0.5567878E+00 ( 15.151eV) - 0.5532305E+00 ( 15.054eV) - 0.5459479E+00 ( 14.856eV) - 0.5382646E+00 ( 14.647eV) - 0.5231329E+00 ( 14.235eV) - 0.5138732E+00 ( 13.983eV) - 0.4891369E+00 ( 13.310eV) - 0.4812575E+00 ( 13.096eV) - 0.4745672E+00 ( 12.914eV) - 0.4561405E+00 ( 12.412eV) - 0.4335784E+00 ( 11.798eV) - 0.4290588E+00 ( 11.675eV) - 0.4240155E+00 ( 11.538eV) - 0.4149064E+00 ( 11.290eV) - 0.3854463E+00 ( 10.489eV) - 0.3680937E+00 ( 10.016eV) - 0.3615715E+00 ( 9.839eV) - 0.3444328E+00 ( 9.373eV) - 0.3357980E+00 ( 9.138eV) - 0.3242286E+00 ( 8.823eV) - 0.3207936E+00 ( 8.729eV) - 0.3121527E+00 ( 8.494eV) - 0.3020139E+00 ( 8.218eV) - 0.2879432E+00 ( 7.835eV) - 0.2438179E+00 ( 6.635eV) - 0.2041425E+00 ( 5.555eV) - 0.1989705E+00 ( 5.414eV) - 0.1906939E+00 ( 5.189eV) - 0.1799268E+00 ( 4.896eV) - 0.1705466E+00 ( 4.641eV) - 0.1551353E+00 ( 4.221eV) - -0.4614824E-01 ( -1.256eV) - -0.8369572E-01 ( -2.277eV) - -0.1102537E+00 ( -3.000eV) - -0.1258934E+00 ( -3.426eV) - -0.1274320E+00 ( -3.468eV) - -0.1426066E+00 ( -3.881eV) - -0.1692885E+00 ( -4.607eV) - -0.2268695E+00 ( -6.173eV) - -0.2435603E+00 ( -6.628eV) - -0.2904804E+00 ( -7.904eV) - -0.3022112E+00 ( -8.224eV) - -0.3995489E+00 ( -10.872eV) - - Total PSPW energy : -0.2084705596E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc2/talc2.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308246E+01 - main loop : 0.142028E+02 - epilogue : 0.385962E-01 - total : 0.173239E+02 - cputime/step: 0.151094E+00 ( 94 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.115118E+00 0.122466E-02 - dot products : 0.255904E+01 0.272238E-01 - geodesic : 0.265539E+01 0.282488E-01 - ffm_dgemm : 0.511110E+00 0.543734E-02 - fmf_dgemm : 0.206536E+01 0.219719E-01 - m_diagonalize : 0.491467E-01 0.522837E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332920E+00 0.354170E-02 - local pseudopotentials : 0.547171E-03 0.582096E-05 - non-local pseudopotentials : 0.330937E+01 0.352060E-01 - hartree potentials : 0.127397E-01 0.135528E-03 - ion-ion interaction : 0.147701E+01 0.157129E-01 - structure factors : 0.108388E+00 0.115307E-02 - phase factors : 0.669956E-04 0.712719E-06 - masking and packing : 0.477667E+00 0.508156E-02 - queue fft : 0.441483E+01 0.469662E-01 - queue fft (serial) : 0.238906E+01 0.254155E-01 - queue fft (message passing): 0.168506E+01 0.179262E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:52:10 2011 <<< - Line search: - step= 1.00 grad=-5.0D-03 hess= 3.5D-02 energy= -208.470560 mode=bracket - new step= 0.07 predicted energy= -208.500723 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc2/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc2/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc2/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc2/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99972348655058 48.00000000000000 2.7651344942114520E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.692 0.085 0.000 > - a2=< 0.000 11.030 0.000 > - a3=< -1.624 0.926 9.562 > - reciprocal: b1=< 0.939 0.000 0.159 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.692 b= 11.030 c= 9.743 - alpha= 84.545 beta= 99.523 gamma= 89.274 - omega= 705.8 + lattice: a1=< 6.723 0.146 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.420 0.779 9.609 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.412 beta= 98.276 gamma= 88.754 + omega= 708.1 density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63871916 + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287420 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -252109,86 +213468,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:13 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:06:28 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084987964E+03 -0.56679E-04 0.38048E-02 - 20 -0.2084988987E+03 -0.96956E-06 0.35442E-05 - 30 -0.2084989012E+03 -0.46189E-07 0.71245E-07 - 40 -0.2084989013E+03 -0.17582E-08 0.29974E-08 - 50 -0.2084989013E+03 -0.98741E-09 0.16700E-10 + 10 -0.2084985260E+03 -0.13070E-04 0.88361E-03 + 20 -0.2084985493E+03 -0.21460E-06 0.74216E-06 + 30 -0.2084985499E+03 -0.11385E-07 0.17831E-07 + 40 -0.2084985499E+03 -0.83472E-09 0.64506E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:06:42 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084989013E+03 ( -0.99285E+01/ion) - total orbital energy: 0.2457196720E+02 ( 0.51192E+00/electron) - hartree energy : 0.4676881616E+02 ( 0.97435E+00/electron) - exc-corr energy : -0.5249534619E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016854000E+03 ( -0.96041E+01/ion) + total energy : -0.2084985499E+03 ( -0.99285E+01/ion) + total orbital energy: 0.2423788160E+02 ( 0.50496E+00/electron) + hartree energy : 0.4603110963E+02 ( 0.95898E+00/electron) + exc-corr energy : -0.5250842964E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020882624E+03 ( -0.96233E+01/ion) - kinetic (planewave) : 0.1473810895E+03 ( 0.30704E+01/electron) - V_local (planewave) : -0.1452508494E+03 ( -0.30261E+01/electron) - V_nl (planewave) : -0.3217211327E+01 ( -0.67025E-01/electron) - V_Coul (planewave) : 0.9353763232E+02 ( 0.19487E+01/electron) - V_xc. (planewave) : -0.6787869382E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8332759835E+00 + kinetic (planewave) : 0.1474533534E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1441317264E+03 ( -0.30027E+01/electron) + V_nl (planewave) : -0.3254594531E+01 ( -0.67804E-01/electron) + V_Coul (planewave) : 0.9206221927E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6789137009E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356233951E+00 orbital energies: - 0.7291249E+00 ( 19.841eV) - 0.6146319E+00 ( 16.725eV) - 0.5874377E+00 ( 15.985eV) - 0.5757328E+00 ( 15.667eV) - 0.5660880E+00 ( 15.404eV) - 0.5562623E+00 ( 15.137eV) - 0.5526601E+00 ( 15.039eV) - 0.5419434E+00 ( 14.747eV) - 0.5357901E+00 ( 14.580eV) - 0.5223174E+00 ( 14.213eV) - 0.5136779E+00 ( 13.978eV) - 0.4886394E+00 ( 13.297eV) - 0.4809778E+00 ( 13.088eV) - 0.4745642E+00 ( 12.914eV) - 0.4569002E+00 ( 12.433eV) - 0.4331444E+00 ( 11.787eV) - 0.4283293E+00 ( 11.656eV) - 0.4223761E+00 ( 11.494eV) - 0.4121696E+00 ( 11.216eV) - 0.3842291E+00 ( 10.455eV) - 0.3661842E+00 ( 9.964eV) - 0.3605348E+00 ( 9.811eV) - 0.3419925E+00 ( 9.306eV) - 0.3334289E+00 ( 9.073eV) - 0.3229894E+00 ( 8.789eV) - 0.3211584E+00 ( 8.739eV) - 0.3110862E+00 ( 8.465eV) - 0.3006537E+00 ( 8.181eV) - 0.2862642E+00 ( 7.790eV) - 0.2428637E+00 ( 6.609eV) - 0.2044384E+00 ( 5.563eV) - 0.1987991E+00 ( 5.410eV) - 0.1893580E+00 ( 5.153eV) - 0.1791432E+00 ( 4.875eV) - 0.1702018E+00 ( 4.631eV) - 0.1548468E+00 ( 4.214eV) - -0.4630858E-01 ( -1.260eV) - -0.8424842E-01 ( -2.293eV) - -0.1090705E+00 ( -2.968eV) - -0.1273143E+00 ( -3.464eV) - -0.1292347E+00 ( -3.517eV) - -0.1440303E+00 ( -3.919eV) - -0.1690035E+00 ( -4.599eV) - -0.2281159E+00 ( -6.207eV) - -0.2440813E+00 ( -6.642eV) - -0.2913244E+00 ( -7.927eV) - -0.3022277E+00 ( -8.224eV) - -0.3999969E+00 ( -10.885eV) + 0.7040753E+00 ( 19.159eV) + 0.6099429E+00 ( 16.598eV) + 0.5791290E+00 ( 15.759eV) + 0.5644821E+00 ( 15.360eV) + 0.5601282E+00 ( 15.242eV) + 0.5459094E+00 ( 14.855eV) + 0.5455357E+00 ( 14.845eV) + 0.5443728E+00 ( 14.813eV) + 0.5312125E+00 ( 14.455eV) + 0.5162330E+00 ( 14.048eV) + 0.5057689E+00 ( 13.763eV) + 0.4946455E+00 ( 13.460eV) + 0.4709821E+00 ( 12.816eV) + 0.4664593E+00 ( 12.693eV) + 0.4640490E+00 ( 12.628eV) + 0.4332017E+00 ( 11.788eV) + 0.4251749E+00 ( 11.570eV) + 0.4210678E+00 ( 11.458eV) + 0.4033605E+00 ( 10.976eV) + 0.3909578E+00 ( 10.639eV) + 0.3621403E+00 ( 9.854eV) + 0.3544852E+00 ( 9.646eV) + 0.3400493E+00 ( 9.253eV) + 0.3285165E+00 ( 8.939eV) + 0.3201647E+00 ( 8.712eV) + 0.3198333E+00 ( 8.703eV) + 0.3174941E+00 ( 8.640eV) + 0.2999767E+00 ( 8.163eV) + 0.2739049E+00 ( 7.453eV) + 0.2352549E+00 ( 6.402eV) + 0.2099092E+00 ( 5.712eV) + 0.2039976E+00 ( 5.551eV) + 0.1833685E+00 ( 4.990eV) + 0.1830406E+00 ( 4.981eV) + 0.1677006E+00 ( 4.563eV) + 0.1560715E+00 ( 4.247eV) + -0.5580196E-01 ( -1.518eV) + -0.9162134E-01 ( -2.493eV) + -0.1144914E+00 ( -3.115eV) + -0.1289143E+00 ( -3.508eV) + -0.1356938E+00 ( -3.692eV) + -0.1430679E+00 ( -3.893eV) + -0.1741480E+00 ( -4.739eV) + -0.2274880E+00 ( -6.190eV) + -0.2520260E+00 ( -6.858eV) + -0.2839670E+00 ( -7.727eV) + -0.3081209E+00 ( -8.384eV) + -0.3983148E+00 ( -10.839eV) - Total PSPW energy : -0.2084989013E+03 + Total PSPW energy : -0.2084985499E+03 === Spin Contamination === @@ -252224,40 +213582,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309814E+01 - main loop : 0.145268E+02 - epilogue : 0.355210E-01 - total : 0.176605E+02 - cputime/step: 0.149761E+00 ( 97 evalulations, 42 linesearches) + prologue : 0.305689E+01 + main loop : 0.136924E+02 + epilogue : 0.365539E-01 + total : 0.167858E+02 + cputime/step: 0.159213E+00 ( 86 evalulations, 39 linesearches) Time spent doing total step - FFTs : 0.117606E+00 0.121244E-02 - dot products : 0.270724E+01 0.279097E-01 - geodesic : 0.262596E+01 0.270717E-01 - ffm_dgemm : 0.505522E+00 0.521156E-02 - fmf_dgemm : 0.201847E+01 0.208090E-01 - m_diagonalize : 0.484982E-01 0.499981E-03 + FFTs : 0.106995E+00 0.124413E-02 + dot products : 0.271554E+01 0.315761E-01 + geodesic : 0.248719E+01 0.289208E-01 + ffm_dgemm : 0.462373E+00 0.537644E-02 + fmf_dgemm : 0.196809E+01 0.228848E-01 + m_diagonalize : 0.463996E-01 0.539530E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343258E+00 0.353874E-02 - local pseudopotentials : 0.571012E-03 0.588673E-05 - non-local pseudopotentials : 0.348243E+01 0.359014E-01 - hartree potentials : 0.138366E-01 0.142646E-03 - ion-ion interaction : 0.147675E+01 0.152242E-01 - structure factors : 0.111693E+00 0.115148E-02 - phase factors : 0.557899E-04 0.575154E-06 - masking and packing : 0.467829E+00 0.482297E-02 - queue fft : 0.452186E+01 0.466171E-01 - queue fft (serial) : 0.246214E+01 0.253829E-01 - queue fft (message passing): 0.170516E+01 0.175790E-01 + exchange correlation : 0.302890E+00 0.352198E-02 + local pseudopotentials : 0.571966E-03 0.665077E-05 + non-local pseudopotentials : 0.356890E+01 0.414988E-01 + hartree potentials : 0.142417E-01 0.165601E-03 + ion-ion interaction : 0.118309E+01 0.137568E-01 + structure factors : 0.100371E+00 0.116710E-02 + phase factors : 0.679493E-04 0.790108E-06 + masking and packing : 0.381593E+00 0.443713E-02 + queue fft : 0.403380E+01 0.469046E-01 + queue fft (serial) : 0.216115E+01 0.251296E-01 + queue fft (message passing): 0.152053E+01 0.176806E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:52:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:06:42 2011 <<< + Line search: + step= 0.90 grad=-1.4D-03 hess= 3.1D-02 energy= -208.498550 mode=bracket + new step= 0.02 predicted energy= -208.522546 **************************************************** * * * NWPW PSPW Calculation * @@ -252273,7 +213634,285 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:06:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995520497279 47.99999999999999 4.4795027214661332E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.708 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.836 beta= 98.236 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250394 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187475E+03 -0.12517E-04 0.86194E-03 + 20 -0.2085187701E+03 -0.20269E-06 0.67806E-06 + 30 -0.2085187706E+03 -0.98269E-08 0.14417E-07 + 40 -0.2085187706E+03 -0.95743E-09 0.54828E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187706E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419705288E+02 ( 0.50411E+00/electron) + hartree energy : 0.4607896472E+02 ( 0.95998E+00/electron) + exc-corr energy : -0.5250194085E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020183037E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474518138E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442605598E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268744756E+01 ( -0.68099E-01/electron) + V_Coul (planewave) : 0.9215792944E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788338583E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358985743E+00 + + orbital energies: + 0.7042137E+00 ( 19.163eV) + 0.6095655E+00 ( 16.587eV) + 0.5790145E+00 ( 15.756eV) + 0.5635092E+00 ( 15.334eV) + 0.5576239E+00 ( 15.174eV) + 0.5447331E+00 ( 14.823eV) + 0.5443160E+00 ( 14.812eV) + 0.5434906E+00 ( 14.789eV) + 0.5304912E+00 ( 14.436eV) + 0.5154977E+00 ( 14.028eV) + 0.5057040E+00 ( 13.761eV) + 0.4950728E+00 ( 13.472eV) + 0.4710203E+00 ( 12.817eV) + 0.4659899E+00 ( 12.680eV) + 0.4640593E+00 ( 12.628eV) + 0.4325817E+00 ( 11.771eV) + 0.4242060E+00 ( 11.543eV) + 0.4196873E+00 ( 11.420eV) + 0.4034211E+00 ( 10.978eV) + 0.3900893E+00 ( 10.615eV) + 0.3617593E+00 ( 9.844eV) + 0.3543337E+00 ( 9.642eV) + 0.3399280E+00 ( 9.250eV) + 0.3273096E+00 ( 8.907eV) + 0.3204397E+00 ( 8.720eV) + 0.3198242E+00 ( 8.703eV) + 0.3168155E+00 ( 8.621eV) + 0.3001836E+00 ( 8.168eV) + 0.2733040E+00 ( 7.437eV) + 0.2346774E+00 ( 6.386eV) + 0.2098574E+00 ( 5.711eV) + 0.2037047E+00 ( 5.543eV) + 0.1832545E+00 ( 4.987eV) + 0.1824293E+00 ( 4.964eV) + 0.1673859E+00 ( 4.555eV) + 0.1555145E+00 ( 4.232eV) + -0.5642302E-01 ( -1.535eV) + -0.9262321E-01 ( -2.520eV) + -0.1149094E+00 ( -3.127eV) + -0.1289879E+00 ( -3.510eV) + -0.1358277E+00 ( -3.696eV) + -0.1425420E+00 ( -3.879eV) + -0.1740142E+00 ( -4.735eV) + -0.2277162E+00 ( -6.197eV) + -0.2519934E+00 ( -6.857eV) + -0.2839929E+00 ( -7.728eV) + -0.3090257E+00 ( -8.409eV) + -0.3984262E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187706E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306086E+01 + main loop : 0.129688E+02 + epilogue : 0.367050E-01 + total : 0.160663E+02 + cputime/step: 0.154390E+00 ( 84 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.103236E+00 0.122901E-02 + dot products : 0.254145E+01 0.302554E-01 + geodesic : 0.235728E+01 0.280629E-01 + ffm_dgemm : 0.450266E+00 0.536031E-02 + fmf_dgemm : 0.183913E+01 0.218944E-01 + m_diagonalize : 0.447688E-01 0.532962E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.295860E+00 0.352214E-02 + local pseudopotentials : 0.565052E-03 0.672681E-05 + non-local pseudopotentials : 0.324238E+01 0.385998E-01 + hartree potentials : 0.130229E-01 0.155035E-03 + ion-ion interaction : 0.118370E+01 0.140917E-01 + structure factors : 0.974169E-01 0.115972E-02 + phase factors : 0.650883E-04 0.774860E-06 + masking and packing : 0.367230E+00 0.437179E-02 + queue fft : 0.384150E+01 0.457322E-01 + queue fft (serial) : 0.209358E+01 0.249235E-01 + queue fft (message passing): 0.141369E+01 0.168296E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:58 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -252358,20 +213997,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.692 0.085 0.000 > - a2=< 0.000 11.028 0.000 > - a3=< -1.615 0.926 9.564 > - reciprocal: b1=< 0.939 0.000 0.159 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.692 b= 11.028 c= 9.744 - alpha= 84.549 beta= 99.473 gamma= 89.269 - omega= 705.8 + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.844 beta= 98.235 gamma= 88.776 + omega= 708.7 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63878280 + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249702 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -252386,84 +214025,9889 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:07:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085006318E+03 -0.28717E-06 0.14720E-04 - 20 -0.2085006324E+03 -0.73028E-08 0.20509E-07 - 30 -0.2085006324E+03 -0.61387E-09 0.42017E-09 + 10 -0.2085187451E+03 -0.38844E-08 0.32351E-06 + 20 -0.2085187451E+03 -0.66578E-09 0.10960E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:40 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:07:07 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085006324E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2456763829E+02 ( 0.51183E+00/electron) - hartree energy : 0.4676910843E+02 ( 0.97436E+00/electron) - exc-corr energy : -0.5249556489E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016825527E+03 ( -0.96039E+01/ion) + total energy : -0.2085187451E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419639013E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607955769E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250174127E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020169686E+03 ( -0.96199E+01/ion) - kinetic (planewave) : 0.1473864041E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1452571118E+03 ( -0.30262E+01/electron) - V_nl (planewave) : -0.3220915503E+01 ( -0.67102E-01/electron) - V_Coul (planewave) : 0.9353821687E+02 ( 0.19487E+01/electron) - V_xc. (planewave) : -0.6787895540E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8333113666E+00 + kinetic (planewave) : 0.1474507941E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442619289E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3268458203E+01 ( -0.68093E-01/electron) + V_Coul (planewave) : 0.9215911538E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788313230E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359019341E+00 orbital energies: - 0.7290517E+00 ( 19.839eV) - 0.6146080E+00 ( 16.724eV) - 0.5873918E+00 ( 15.984eV) - 0.5757300E+00 ( 15.667eV) - 0.5661393E+00 ( 15.406eV) - 0.5561947E+00 ( 15.135eV) - 0.5526537E+00 ( 15.039eV) - 0.5417307E+00 ( 14.741eV) - 0.5356030E+00 ( 14.575eV) - 0.5222803E+00 ( 14.212eV) - 0.5136700E+00 ( 13.978eV) - 0.4886233E+00 ( 13.296eV) - 0.4809241E+00 ( 13.087eV) - 0.4745554E+00 ( 12.913eV) - 0.4569938E+00 ( 12.436eV) - 0.4331517E+00 ( 11.787eV) - 0.4282751E+00 ( 11.654eV) - 0.4222853E+00 ( 11.491eV) - 0.4120089E+00 ( 11.211eV) - 0.3841973E+00 ( 10.455eV) - 0.3660667E+00 ( 9.961eV) - 0.3604805E+00 ( 9.809eV) - 0.3418703E+00 ( 9.303eV) - 0.3332515E+00 ( 9.068eV) - 0.3229347E+00 ( 8.788eV) - 0.3210804E+00 ( 8.737eV) - 0.3110212E+00 ( 8.463eV) - 0.3005907E+00 ( 8.180eV) - 0.2862204E+00 ( 7.789eV) - 0.2428116E+00 ( 6.607eV) - 0.2044507E+00 ( 5.563eV) - 0.1988045E+00 ( 5.410eV) - 0.1892772E+00 ( 5.151eV) - 0.1790904E+00 ( 4.873eV) - 0.1701948E+00 ( 4.631eV) - 0.1548530E+00 ( 4.214eV) - -0.4635884E-01 ( -1.261eV) - -0.8426828E-01 ( -2.293eV) - -0.1089949E+00 ( -2.966eV) - -0.1273712E+00 ( -3.466eV) - -0.1293193E+00 ( -3.519eV) - -0.1440782E+00 ( -3.921eV) - -0.1689838E+00 ( -4.598eV) - -0.2281696E+00 ( -6.209eV) - -0.2440806E+00 ( -6.642eV) - -0.2913524E+00 ( -7.928eV) - -0.3022554E+00 ( -8.225eV) - -0.4000153E+00 ( -10.885eV) + 0.7042160E+00 ( 19.163eV) + 0.6095519E+00 ( 16.587eV) + 0.5790115E+00 ( 15.756eV) + 0.5635018E+00 ( 15.334eV) + 0.5576133E+00 ( 15.174eV) + 0.5447202E+00 ( 14.823eV) + 0.5443110E+00 ( 14.812eV) + 0.5434590E+00 ( 14.788eV) + 0.5304761E+00 ( 14.435eV) + 0.5154814E+00 ( 14.027eV) + 0.5056993E+00 ( 13.761eV) + 0.4950762E+00 ( 13.472eV) + 0.4710160E+00 ( 12.817eV) + 0.4659857E+00 ( 12.680eV) + 0.4640582E+00 ( 12.628eV) + 0.4325736E+00 ( 11.771eV) + 0.4241978E+00 ( 11.543eV) + 0.4196738E+00 ( 11.420eV) + 0.4034224E+00 ( 10.978eV) + 0.3900706E+00 ( 10.614eV) + 0.3617563E+00 ( 9.844eV) + 0.3543406E+00 ( 9.642eV) + 0.3399254E+00 ( 9.250eV) + 0.3272884E+00 ( 8.906eV) + 0.3204508E+00 ( 8.720eV) + 0.3198229E+00 ( 8.703eV) + 0.3168023E+00 ( 8.621eV) + 0.3001869E+00 ( 8.169eV) + 0.2732993E+00 ( 7.437eV) + 0.2346666E+00 ( 6.386eV) + 0.2098546E+00 ( 5.710eV) + 0.2036997E+00 ( 5.543eV) + 0.1832498E+00 ( 4.987eV) + 0.1824157E+00 ( 4.964eV) + 0.1673817E+00 ( 4.555eV) + 0.1555038E+00 ( 4.232eV) + -0.5643590E-01 ( -1.536eV) + -0.9264677E-01 ( -2.521eV) + -0.1149206E+00 ( -3.127eV) + -0.1289935E+00 ( -3.510eV) + -0.1358331E+00 ( -3.696eV) + -0.1425350E+00 ( -3.879eV) + -0.1740137E+00 ( -4.735eV) + -0.2277232E+00 ( -6.197eV) + -0.2519953E+00 ( -6.857eV) + -0.2839948E+00 ( -7.728eV) + -0.3090440E+00 ( -8.410eV) + -0.3984296E+00 ( -10.842eV) - Total PSPW energy : -0.2085006324E+03 + Total PSPW energy : -0.2085187451E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304692E+01 + main loop : 0.531574E+01 + epilogue : 0.368171E-01 + total : 0.839948E+01 + cputime/step: 0.166117E+00 ( 32 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.412846E-01 0.129014E-02 + dot products : 0.105551E+01 0.329848E-01 + geodesic : 0.894288E+00 0.279465E-01 + ffm_dgemm : 0.167888E+00 0.524651E-02 + fmf_dgemm : 0.680487E+00 0.212652E-01 + m_diagonalize : 0.176528E-01 0.551648E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.112744E+00 0.352325E-02 + local pseudopotentials : 0.586033E-03 0.183135E-04 + non-local pseudopotentials : 0.137994E+01 0.431232E-01 + hartree potentials : 0.509214E-02 0.159130E-03 + ion-ion interaction : 0.591575E+00 0.184867E-01 + structure factors : 0.446219E-01 0.139444E-02 + phase factors : 0.669956E-04 0.209361E-05 + masking and packing : 0.149711E+00 0.467848E-02 + queue fft : 0.147899E+01 0.462185E-01 + queue fft (serial) : 0.797830E+00 0.249322E-01 + queue fft (message passing): 0.551289E+00 0.172278E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.705 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.849 beta= 98.235 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249242 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225212E+03 -0.97894E-07 0.57665E-05 + 20 -0.2085225214E+03 -0.23103E-08 0.84150E-08 + 30 -0.2085225214E+03 -0.93874E-09 0.93948E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225214E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419587789E+02 ( 0.50408E+00/electron) + hartree energy : 0.4608394652E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250242059E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020160791E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474607874E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442738987E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274856893E+01 ( -0.68226E-01/electron) + V_Coul (planewave) : 0.9216789304E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788404692E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8359165286E+00 + + orbital energies: + 0.7041939E+00 ( 19.162eV) + 0.6095806E+00 ( 16.588eV) + 0.5791657E+00 ( 15.760eV) + 0.5635321E+00 ( 15.335eV) + 0.5576356E+00 ( 15.174eV) + 0.5447219E+00 ( 14.823eV) + 0.5440485E+00 ( 14.804eV) + 0.5434680E+00 ( 14.789eV) + 0.5303513E+00 ( 14.432eV) + 0.5155631E+00 ( 14.029eV) + 0.5056546E+00 ( 13.760eV) + 0.4950856E+00 ( 13.472eV) + 0.4710858E+00 ( 12.819eV) + 0.4658036E+00 ( 12.675eV) + 0.4640497E+00 ( 12.628eV) + 0.4325298E+00 ( 11.770eV) + 0.4240663E+00 ( 11.540eV) + 0.4196519E+00 ( 11.419eV) + 0.4034316E+00 ( 10.978eV) + 0.3898435E+00 ( 10.608eV) + 0.3616836E+00 ( 9.842eV) + 0.3543041E+00 ( 9.641eV) + 0.3399717E+00 ( 9.251eV) + 0.3273842E+00 ( 8.909eV) + 0.3204210E+00 ( 8.719eV) + 0.3198810E+00 ( 8.704eV) + 0.3167202E+00 ( 8.618eV) + 0.3001966E+00 ( 8.169eV) + 0.2732814E+00 ( 7.436eV) + 0.2346674E+00 ( 6.386eV) + 0.2098678E+00 ( 5.711eV) + 0.2037076E+00 ( 5.543eV) + 0.1832527E+00 ( 4.987eV) + 0.1824511E+00 ( 4.965eV) + 0.1673101E+00 ( 4.553eV) + 0.1555700E+00 ( 4.233eV) + -0.5637694E-01 ( -1.534eV) + -0.9270030E-01 ( -2.523eV) + -0.1148622E+00 ( -3.126eV) + -0.1289929E+00 ( -3.510eV) + -0.1357790E+00 ( -3.695eV) + -0.1425185E+00 ( -3.878eV) + -0.1739549E+00 ( -4.734eV) + -0.2276983E+00 ( -6.196eV) + -0.2519703E+00 ( -6.857eV) + -0.2839636E+00 ( -7.727eV) + -0.3089837E+00 ( -8.408eV) + -0.3983939E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225214E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304504E+01 + main loop : 0.873160E+01 + epilogue : 0.364370E-01 + total : 0.118131E+02 + cputime/step: 0.158756E+00 ( 55 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.696411E-01 0.126620E-02 + dot products : 0.166947E+01 0.303540E-01 + geodesic : 0.157052E+01 0.285549E-01 + ffm_dgemm : 0.272284E+00 0.495061E-02 + fmf_dgemm : 0.117940E+01 0.214437E-01 + m_diagonalize : 0.270612E-01 0.492022E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193648E+00 0.352087E-02 + local pseudopotentials : 0.590086E-03 0.107288E-04 + non-local pseudopotentials : 0.217173E+01 0.394859E-01 + hartree potentials : 0.847387E-02 0.154070E-03 + ion-ion interaction : 0.887213E+00 0.161311E-01 + structure factors : 0.688701E-01 0.125218E-02 + phase factors : 0.729561E-04 0.132647E-05 + masking and packing : 0.251499E+00 0.457271E-02 + queue fft : 0.256162E+01 0.465749E-01 + queue fft (serial) : 0.138958E+01 0.252652E-01 + queue fft (message passing): 0.956540E+00 0.173916E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995497433393 48.00000000000000 4.5025666068454484E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.844 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249702 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187450E+03 -0.82615E-07 0.51121E-05 + 20 -0.2085187452E+03 -0.17203E-08 0.63864E-08 + 30 -0.2085187452E+03 -0.87012E-09 0.32329E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187452E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419638715E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607951138E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250174038E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020170116E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474507880E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442618367E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3268455883E+01 ( -0.68093E-01/electron) + V_Coul (planewave) : 0.9215902277E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788313101E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359019475E+00 + + orbital energies: + 0.7042174E+00 ( 19.163eV) + 0.6095527E+00 ( 16.587eV) + 0.5790106E+00 ( 15.756eV) + 0.5635019E+00 ( 15.334eV) + 0.5576132E+00 ( 15.174eV) + 0.5447212E+00 ( 14.823eV) + 0.5443116E+00 ( 14.812eV) + 0.5434585E+00 ( 14.788eV) + 0.5304754E+00 ( 14.435eV) + 0.5154810E+00 ( 14.027eV) + 0.5056992E+00 ( 13.761eV) + 0.4950759E+00 ( 13.472eV) + 0.4710164E+00 ( 12.817eV) + 0.4659853E+00 ( 12.680eV) + 0.4640585E+00 ( 12.628eV) + 0.4325733E+00 ( 11.771eV) + 0.4241979E+00 ( 11.543eV) + 0.4196741E+00 ( 11.420eV) + 0.4034228E+00 ( 10.978eV) + 0.3900705E+00 ( 10.614eV) + 0.3617559E+00 ( 9.844eV) + 0.3543400E+00 ( 9.642eV) + 0.3399250E+00 ( 9.250eV) + 0.3272884E+00 ( 8.906eV) + 0.3204503E+00 ( 8.720eV) + 0.3198228E+00 ( 8.703eV) + 0.3168022E+00 ( 8.621eV) + 0.3001869E+00 ( 8.169eV) + 0.2732995E+00 ( 7.437eV) + 0.2346671E+00 ( 6.386eV) + 0.2098547E+00 ( 5.710eV) + 0.2036995E+00 ( 5.543eV) + 0.1832505E+00 ( 4.987eV) + 0.1824157E+00 ( 4.964eV) + 0.1673813E+00 ( 4.555eV) + 0.1555030E+00 ( 4.231eV) + -0.5643747E-01 ( -1.536eV) + -0.9264584E-01 ( -2.521eV) + -0.1149212E+00 ( -3.127eV) + -0.1289928E+00 ( -3.510eV) + -0.1358332E+00 ( -3.696eV) + -0.1425345E+00 ( -3.879eV) + -0.1740145E+00 ( -4.735eV) + -0.2277234E+00 ( -6.197eV) + -0.2519948E+00 ( -6.857eV) + -0.2839946E+00 ( -7.728eV) + -0.3090445E+00 ( -8.410eV) + -0.3984297E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305848E+01 + main loop : 0.796462E+01 + epilogue : 0.359261E-01 + total : 0.110590E+02 + cputime/step: 0.156169E+00 ( 51 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.637293E-01 0.124959E-02 + dot products : 0.151335E+01 0.296736E-01 + geodesic : 0.128384E+01 0.251734E-01 + ffm_dgemm : 0.260039E+00 0.509880E-02 + fmf_dgemm : 0.106082E+01 0.208003E-01 + m_diagonalize : 0.265598E-01 0.520781E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179657E+00 0.352268E-02 + local pseudopotentials : 0.594139E-03 0.116498E-04 + non-local pseudopotentials : 0.202032E+01 0.396142E-01 + hartree potentials : 0.766945E-02 0.150381E-03 + ion-ion interaction : 0.888258E+00 0.174168E-01 + structure factors : 0.669389E-01 0.131253E-02 + phase factors : 0.650883E-04 0.127624E-05 + masking and packing : 0.229084E+00 0.449185E-02 + queue fft : 0.233720E+01 0.458274E-01 + queue fft (serial) : 0.127349E+01 0.249705E-01 + queue fft (message passing): 0.861899E+00 0.169000E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:30 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.844 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249702 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187453E+03 -0.85834E-10 0.28611E-08 + 20 -0.2085187453E+03 -0.18463E-09 0.15747E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187453E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419638813E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607942533E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250173718E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020170975E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474507657E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442616548E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3268446861E+01 ( -0.68093E-01/electron) + V_Coul (planewave) : 0.9215885066E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788312663E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359019161E+00 + + orbital energies: + 0.7042189E+00 ( 19.163eV) + 0.6095536E+00 ( 16.587eV) + 0.5790104E+00 ( 15.756eV) + 0.5635013E+00 ( 15.334eV) + 0.5576123E+00 ( 15.174eV) + 0.5447219E+00 ( 14.823eV) + 0.5443118E+00 ( 14.812eV) + 0.5434572E+00 ( 14.788eV) + 0.5304743E+00 ( 14.435eV) + 0.5154813E+00 ( 14.027eV) + 0.5056990E+00 ( 13.761eV) + 0.4950759E+00 ( 13.472eV) + 0.4710174E+00 ( 12.817eV) + 0.4659854E+00 ( 12.680eV) + 0.4640589E+00 ( 12.628eV) + 0.4325734E+00 ( 11.771eV) + 0.4241990E+00 ( 11.543eV) + 0.4196744E+00 ( 11.420eV) + 0.4034217E+00 ( 10.978eV) + 0.3900700E+00 ( 10.614eV) + 0.3617560E+00 ( 9.844eV) + 0.3543400E+00 ( 9.642eV) + 0.3399249E+00 ( 9.250eV) + 0.3272883E+00 ( 8.906eV) + 0.3204500E+00 ( 8.720eV) + 0.3198227E+00 ( 8.703eV) + 0.3168021E+00 ( 8.621eV) + 0.3001865E+00 ( 8.169eV) + 0.2732997E+00 ( 7.437eV) + 0.2346672E+00 ( 6.386eV) + 0.2098553E+00 ( 5.710eV) + 0.2036998E+00 ( 5.543eV) + 0.1832509E+00 ( 4.987eV) + 0.1824163E+00 ( 4.964eV) + 0.1673810E+00 ( 4.555eV) + 0.1555017E+00 ( 4.231eV) + -0.5644054E-01 ( -1.536eV) + -0.9264574E-01 ( -2.521eV) + -0.1149205E+00 ( -3.127eV) + -0.1289925E+00 ( -3.510eV) + -0.1358321E+00 ( -3.696eV) + -0.1425346E+00 ( -3.879eV) + -0.1740139E+00 ( -4.735eV) + -0.2277232E+00 ( -6.197eV) + -0.2519945E+00 ( -6.857eV) + -0.2839931E+00 ( -7.728eV) + -0.3090466E+00 ( -8.410eV) + -0.3984294E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187453E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222908E+00 + main loop : 0.475521E+01 + epilogue : 0.373619E-01 + total : 0.501548E+01 + cputime/step: 0.169829E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.364542E-01 0.130194E-02 + dot products : 0.973435E+00 0.347655E-01 + geodesic : 0.761235E+00 0.271870E-01 + ffm_dgemm : 0.132098E+00 0.471778E-02 + fmf_dgemm : 0.544512E+00 0.194469E-01 + m_diagonalize : 0.135853E-01 0.485190E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.987270E-01 0.352596E-02 + local pseudopotentials : 0.560045E-03 0.200016E-04 + non-local pseudopotentials : 0.125074E+01 0.446693E-01 + hartree potentials : 0.429368E-02 0.153346E-03 + ion-ion interaction : 0.591338E+00 0.211192E-01 + structure factors : 0.425773E-01 0.152062E-02 + phase factors : 0.581741E-04 0.207765E-05 + masking and packing : 0.134942E+00 0.481936E-02 + queue fft : 0.131184E+01 0.468515E-01 + queue fft (serial) : 0.699646E+00 0.249874E-01 + queue fft (message passing): 0.496616E+00 0.177363E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:35 2011 <<< +warning: line search wanted E= -208.522546 found E= -208.518771 Giving up search, set alpha= 0.00 + + -------- + Step 146 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95722336 5.49645306 3.04483021 + 2 Si 14.0000 4.35525382 6.31422091 6.57130903 + 3 Si 14.0000 1.96430767 9.99466769 3.33844004 + 4 Si 14.0000 3.34816952 1.81600629 6.27769920 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21191493 9.14013958 8.73382074 + 7 Mg 12.0000 4.10056225 2.67053440 0.88231850 + 8 O 8.0000 0.09890188 8.30206979 1.64404792 + 9 O 8.0000 5.21357530 3.50860419 7.97209131 + 10 O 8.0000 3.45471121 7.26659799 3.45199682 + 11 O 8.0000 1.85776597 4.54407599 6.16414241 + 12 O 8.0000 0.54422811 5.82397556 9.55326776 + 13 O 8.0000 4.76824907 5.98669842 0.06287147 + 14 O 8.0000 1.25896524 2.13046961 2.34715535 + 15 O 8.0000 4.05351194 9.68020437 7.26898388 + 16 O 8.0000 4.58648786 11.32054315 3.58697596 + 17 O 8.0000 0.72598932 0.49013083 6.02916327 + 18 O 8.0000 0.11413472 7.69888757 5.62494080 + 19 O 8.0000 5.19834246 4.11178641 3.99119843 + 20 H 1.0000 5.58204307 9.27013139 4.85997300 + 21 H 1.0000 -0.26956589 2.54054258 4.75616623 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.845 beta= 98.235 gamma= 88.777 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.845 beta= 98.235 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249587 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225334E+03 -0.91894E-07 0.56028E-05 + 20 -0.2085225336E+03 -0.19985E-08 0.75541E-08 + 30 -0.2085225336E+03 -0.87694E-09 0.73916E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225336E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419621930E+02 ( 0.50409E+00/electron) + hartree energy : 0.4608366033E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250252097E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020167462E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474613041E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442732277E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3275003176E+01 ( -0.68229E-01/electron) + V_Coul (planewave) : 0.9216732067E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788417459E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8359147883E+00 + + orbital energies: + 0.7041923E+00 ( 19.162eV) + 0.6095875E+00 ( 16.588eV) + 0.5791673E+00 ( 15.760eV) + 0.5635360E+00 ( 15.335eV) + 0.5576413E+00 ( 15.174eV) + 0.5447276E+00 ( 14.823eV) + 0.5440517E+00 ( 14.805eV) + 0.5434837E+00 ( 14.789eV) + 0.5303589E+00 ( 14.432eV) + 0.5155713E+00 ( 14.030eV) + 0.5056571E+00 ( 13.760eV) + 0.4950842E+00 ( 13.472eV) + 0.4710882E+00 ( 12.819eV) + 0.4658059E+00 ( 12.675eV) + 0.4640504E+00 ( 12.628eV) + 0.4325341E+00 ( 11.770eV) + 0.4240704E+00 ( 11.540eV) + 0.4196587E+00 ( 11.420eV) + 0.4034310E+00 ( 10.978eV) + 0.3898529E+00 ( 10.609eV) + 0.3616852E+00 ( 9.842eV) + 0.3543007E+00 ( 9.641eV) + 0.3399731E+00 ( 9.251eV) + 0.3273950E+00 ( 8.909eV) + 0.3204155E+00 ( 8.719eV) + 0.3198817E+00 ( 8.704eV) + 0.3167270E+00 ( 8.619eV) + 0.3001951E+00 ( 8.169eV) + 0.2732838E+00 ( 7.436eV) + 0.2346730E+00 ( 6.386eV) + 0.2098692E+00 ( 5.711eV) + 0.2037102E+00 ( 5.543eV) + 0.1832552E+00 ( 4.987eV) + 0.1824580E+00 ( 4.965eV) + 0.1673123E+00 ( 4.553eV) + 0.1555754E+00 ( 4.233eV) + -0.5637049E-01 ( -1.534eV) + -0.9268842E-01 ( -2.522eV) + -0.1148566E+00 ( -3.125eV) + -0.1289899E+00 ( -3.510eV) + -0.1357762E+00 ( -3.695eV) + -0.1425218E+00 ( -3.878eV) + -0.1739549E+00 ( -4.734eV) + -0.2276947E+00 ( -6.196eV) + -0.2519692E+00 ( -6.856eV) + -0.2839626E+00 ( -7.727eV) + -0.3089744E+00 ( -8.408eV) + -0.3983921E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225336E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00089 0.00169 -0.00040 ) + 2 Si ( 0.00089 -0.00169 0.00040 ) + 3 Si ( 0.00054 -0.00132 0.00071 ) + 4 Si ( -0.00054 0.00132 -0.00071 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00113 -0.00129 -0.00208 ) + 7 Mg ( 0.00113 0.00129 0.00208 ) + 8 O ( 0.00051 0.00066 -0.00011 ) + 9 O ( -0.00051 -0.00066 0.00011 ) + 10 O ( 0.00337 -0.00009 -0.00332 ) + 11 O ( -0.00337 0.00009 0.00332 ) + 12 O ( -0.00121 -0.00311 0.00247 ) + 13 O ( 0.00121 0.00311 -0.00247 ) + 14 O ( -0.00088 -0.00075 0.00125 ) + 15 O ( 0.00088 0.00075 -0.00125 ) + 16 O ( 0.00417 0.00376 -0.00961 ) + 17 O ( -0.00417 -0.00376 0.00961 ) + 18 O ( -0.00572 -0.00197 0.00707 ) + 19 O ( 0.00572 0.00197 -0.00707 ) + 20 H ( -0.00146 0.00003 0.00002 ) + 21 H ( 0.00146 -0.00003 -0.00002 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.232168E-01 + |F|/nion = 0.110556E-02 + max|Fatom|= 0.111341E-01 ( 0.573eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00062 -0.00295 0.00448 ) + ( -0.00761 0.00475 -0.01566 ) + ( 0.00583 -0.01364 -0.00279 ) + =================================================== + |S| = 0.24139E-01 + pressure = 0.858E-03 au + = 0.252E+00 Mbar + = 0.252E+02 GPa + = 0.249E+06 atm + + + dE/da = 0.00045 + dE/db = 0.00475 + dE/dc = -0.00453 + dE/dalpha = 0.15110 + dE/dbeta = -0.03929 + dE/dgamma = 0.05426 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304589E+01 + main loop : 0.135221E+02 + epilogue : 0.374091E-01 + total : 0.166054E+02 + cputime/step: 0.255134E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.935671E-01 0.176542E-02 + dot products : 0.202537E+01 0.382146E-01 + geodesic : 0.148145E+01 0.279520E-01 + ffm_dgemm : 0.280077E+00 0.528448E-02 + fmf_dgemm : 0.119243E+01 0.224986E-01 + m_diagonalize : 0.274017E-01 0.517013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186806E+00 0.352465E-02 + local pseudopotentials : 0.441909E-02 0.833790E-04 + non-local pseudopotentials : 0.273042E+01 0.515173E-01 + hartree potentials : 0.850201E-02 0.160415E-03 + ion-ion interaction : 0.183681E+01 0.346569E-01 + structure factors : 0.866737E-01 0.163535E-02 + phase factors : 0.636578E-04 0.120109E-05 + masking and packing : 0.265930E+00 0.501755E-02 + queue fft : 0.255331E+01 0.481756E-01 + queue fft (serial) : 0.133994E+01 0.252818E-01 + queue fft (message passing): 0.993549E+00 0.187462E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 146 -208.52253359 -4.1D-06 0.15110 0.03329 0.00000 0.00002 10775.8 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99972341251547 47.99999999999999 2.7658748452807913E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.147 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.421 0.788 9.608 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.363 beta= 98.281 gamma= 88.752 + omega= 708.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64291989 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084969081E+03 -0.15882E-04 0.10603E-02 + 20 -0.2084969361E+03 -0.23890E-06 0.83404E-06 + 30 -0.2084969366E+03 -0.11283E-07 0.19141E-07 + 40 -0.2084969367E+03 -0.69292E-09 0.73335E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084969367E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2424312753E+02 ( 0.50507E+00/electron) + hartree energy : 0.4602677046E+02 ( 0.95889E+00/electron) + exc-corr energy : -0.5250949150E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020965123E+03 ( -0.96236E+01/ion) + + kinetic (planewave) : 0.1474566984E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1441196288E+03 ( -0.30025E+01/electron) + V_nl (planewave) : -0.3254772965E+01 ( -0.67808E-01/electron) + V_Coul (planewave) : 0.9205354093E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6789271004E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8355915480E+00 + + orbital energies: + 0.7040560E+00 ( 19.158eV) + 0.6100605E+00 ( 16.601eV) + 0.5793094E+00 ( 15.764eV) + 0.5646321E+00 ( 15.365eV) + 0.5602863E+00 ( 15.246eV) + 0.5459429E+00 ( 14.856eV) + 0.5457544E+00 ( 14.851eV) + 0.5443806E+00 ( 14.813eV) + 0.5312501E+00 ( 14.456eV) + 0.5164529E+00 ( 14.054eV) + 0.5058598E+00 ( 13.765eV) + 0.4945701E+00 ( 13.458eV) + 0.4709826E+00 ( 12.816eV) + 0.4664395E+00 ( 12.693eV) + 0.4640756E+00 ( 12.628eV) + 0.4333082E+00 ( 11.791eV) + 0.4252383E+00 ( 11.571eV) + 0.4211728E+00 ( 11.461eV) + 0.4034945E+00 ( 10.980eV) + 0.3910799E+00 ( 10.642eV) + 0.3622363E+00 ( 9.857eV) + 0.3543822E+00 ( 9.643eV) + 0.3400226E+00 ( 9.253eV) + 0.3286542E+00 ( 8.943eV) + 0.3201292E+00 ( 8.711eV) + 0.3198479E+00 ( 8.704eV) + 0.3175839E+00 ( 8.642eV) + 0.2999225E+00 ( 8.161eV) + 0.2739728E+00 ( 7.455eV) + 0.2353447E+00 ( 6.404eV) + 0.2098911E+00 ( 5.711eV) + 0.2040687E+00 ( 5.553eV) + 0.1833807E+00 ( 4.990eV) + 0.1831177E+00 ( 4.983eV) + 0.1677319E+00 ( 4.564eV) + 0.1561050E+00 ( 4.248eV) + -0.5578866E-01 ( -1.518eV) + -0.9147447E-01 ( -2.489eV) + -0.1144244E+00 ( -3.114eV) + -0.1288682E+00 ( -3.507eV) + -0.1356524E+00 ( -3.691eV) + -0.1430809E+00 ( -3.893eV) + -0.1741623E+00 ( -4.739eV) + -0.2274420E+00 ( -6.189eV) + -0.2519894E+00 ( -6.857eV) + -0.2839449E+00 ( -7.727eV) + -0.3080504E+00 ( -8.383eV) + -0.3982962E+00 ( -10.838eV) + + Total PSPW energy : -0.2084969367E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306081E+01 + main loop : 0.150650E+02 + epilogue : 0.368910E-01 + total : 0.181627E+02 + cputime/step: 0.163750E+00 ( 92 evalulations, 40 linesearches) + + +Time spent doing total step + FFTs : 0.114435E+00 0.124386E-02 + dot products : 0.323207E+01 0.351312E-01 + geodesic : 0.269385E+01 0.292809E-01 + ffm_dgemm : 0.485572E+00 0.527796E-02 + fmf_dgemm : 0.207240E+01 0.225260E-01 + m_diagonalize : 0.474014E-01 0.515233E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.323976E+00 0.352148E-02 + local pseudopotentials : 0.561953E-03 0.610818E-05 + non-local pseudopotentials : 0.414333E+01 0.450362E-01 + hartree potentials : 0.150690E-01 0.163794E-03 + ion-ion interaction : 0.118275E+01 0.128560E-01 + structure factors : 0.106600E+00 0.115870E-02 + phase factors : 0.610352E-04 0.663426E-06 + masking and packing : 0.426046E+00 0.463093E-02 + queue fft : 0.442507E+01 0.480986E-01 + queue fft (serial) : 0.232647E+01 0.252877E-01 + queue fft (message passing): 0.171149E+01 0.186032E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:09 2011 <<< + Line search: + step= 1.00 grad=-1.4D-03 hess= 2.7D-02 energy= -208.496937 mode=bracket + new step= 0.03 predicted energy= -208.522552 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992053635723 48.00000000000000 7.9463642769894705E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.708 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.833 beta= 98.236 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250648 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187523E+03 -0.15185E-04 0.10337E-02 + 20 -0.2085187792E+03 -0.22713E-06 0.76890E-06 + 30 -0.2085187797E+03 -0.94506E-08 0.15588E-07 + 40 -0.2085187797E+03 -0.99138E-09 0.58413E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187797E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419730515E+02 ( 0.50411E+00/electron) + hartree energy : 0.4607876158E+02 ( 0.95997E+00/electron) + exc-corr energy : -0.5250201478E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020187885E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474521951E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442600824E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268850770E+01 ( -0.68101E-01/electron) + V_Coul (planewave) : 0.9215752315E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788347994E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358972877E+00 + + orbital energies: + 0.7042128E+00 ( 19.163eV) + 0.6095708E+00 ( 16.587eV) + 0.5790161E+00 ( 15.756eV) + 0.5635119E+00 ( 15.334eV) + 0.5576278E+00 ( 15.174eV) + 0.5447382E+00 ( 14.823eV) + 0.5443180E+00 ( 14.812eV) + 0.5435017E+00 ( 14.790eV) + 0.5304967E+00 ( 14.436eV) + 0.5155043E+00 ( 14.028eV) + 0.5057055E+00 ( 13.761eV) + 0.4950715E+00 ( 13.472eV) + 0.4710223E+00 ( 12.817eV) + 0.4659915E+00 ( 12.680eV) + 0.4640601E+00 ( 12.628eV) + 0.4325846E+00 ( 11.771eV) + 0.4242092E+00 ( 11.543eV) + 0.4196928E+00 ( 11.421eV) + 0.4034206E+00 ( 10.978eV) + 0.3900962E+00 ( 10.615eV) + 0.3617606E+00 ( 9.844eV) + 0.3543307E+00 ( 9.642eV) + 0.3399292E+00 ( 9.250eV) + 0.3273173E+00 ( 8.907eV) + 0.3204361E+00 ( 8.720eV) + 0.3198245E+00 ( 8.703eV) + 0.3168205E+00 ( 8.621eV) + 0.3001824E+00 ( 8.168eV) + 0.2733055E+00 ( 7.437eV) + 0.2346817E+00 ( 6.386eV) + 0.2098587E+00 ( 5.711eV) + 0.2037067E+00 ( 5.543eV) + 0.1832564E+00 ( 4.987eV) + 0.1824347E+00 ( 4.964eV) + 0.1673871E+00 ( 4.555eV) + 0.1555180E+00 ( 4.232eV) + -0.5641848E-01 ( -1.535eV) + -0.9261461E-01 ( -2.520eV) + -0.1149047E+00 ( -3.127eV) + -0.1289858E+00 ( -3.510eV) + -0.1358254E+00 ( -3.696eV) + -0.1425443E+00 ( -3.879eV) + -0.1740145E+00 ( -4.735eV) + -0.2277138E+00 ( -6.196eV) + -0.2519923E+00 ( -6.857eV) + -0.2839920E+00 ( -7.728eV) + -0.3090192E+00 ( -8.409eV) + -0.3984247E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187797E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305929E+01 + main loop : 0.138385E+02 + epilogue : 0.364909E-01 + total : 0.169342E+02 + cputime/step: 0.160912E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.107018E+00 0.124440E-02 + dot products : 0.293289E+01 0.341034E-01 + geodesic : 0.242493E+01 0.281968E-01 + ffm_dgemm : 0.458807E+00 0.533496E-02 + fmf_dgemm : 0.188053E+01 0.218666E-01 + m_diagonalize : 0.451181E-01 0.524629E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.302933E+00 0.352248E-02 + local pseudopotentials : 0.558138E-03 0.648998E-05 + non-local pseudopotentials : 0.370839E+01 0.431208E-01 + hartree potentials : 0.133703E-01 0.155468E-03 + ion-ion interaction : 0.118280E+01 0.137535E-01 + structure factors : 0.102517E+00 0.119206E-02 + phase factors : 0.660419E-04 0.767930E-06 + masking and packing : 0.392133E+00 0.455969E-02 + queue fft : 0.405179E+01 0.471139E-01 + queue fft (serial) : 0.215261E+01 0.250303E-01 + queue fft (message passing): 0.154199E+01 0.179301E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.707 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.842 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249852 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187506E+03 -0.50490E-08 0.41726E-06 + 20 -0.2085187506E+03 -0.86708E-09 0.14106E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187506E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419654043E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607943755E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250178506E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020172565E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474510201E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442616448E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3268521897E+01 ( -0.68094E-01/electron) + V_Coul (planewave) : 0.9215887511E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788318804E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359011663E+00 + + orbital energies: + 0.7042153E+00 ( 19.163eV) + 0.6095550E+00 ( 16.587eV) + 0.5790123E+00 ( 15.756eV) + 0.5635034E+00 ( 15.334eV) + 0.5576155E+00 ( 15.174eV) + 0.5447230E+00 ( 14.823eV) + 0.5443122E+00 ( 14.812eV) + 0.5434657E+00 ( 14.789eV) + 0.5304794E+00 ( 14.435eV) + 0.5154851E+00 ( 14.027eV) + 0.5057003E+00 ( 13.761eV) + 0.4950755E+00 ( 13.472eV) + 0.4710171E+00 ( 12.817eV) + 0.4659867E+00 ( 12.680eV) + 0.4640586E+00 ( 12.628eV) + 0.4325755E+00 ( 11.771eV) + 0.4241998E+00 ( 11.543eV) + 0.4196769E+00 ( 11.420eV) + 0.4034221E+00 ( 10.978eV) + 0.3900746E+00 ( 10.615eV) + 0.3617570E+00 ( 9.844eV) + 0.3543391E+00 ( 9.642eV) + 0.3399261E+00 ( 9.250eV) + 0.3272930E+00 ( 8.906eV) + 0.3204485E+00 ( 8.720eV) + 0.3198232E+00 ( 8.703eV) + 0.3168052E+00 ( 8.621eV) + 0.3001863E+00 ( 8.169eV) + 0.2733003E+00 ( 7.437eV) + 0.2346690E+00 ( 6.386eV) + 0.2098553E+00 ( 5.710eV) + 0.2037009E+00 ( 5.543eV) + 0.1832509E+00 ( 4.987eV) + 0.1824189E+00 ( 4.964eV) + 0.1673826E+00 ( 4.555eV) + 0.1555061E+00 ( 4.232eV) + -0.5643315E-01 ( -1.536eV) + -0.9264173E-01 ( -2.521eV) + -0.1149179E+00 ( -3.127eV) + -0.1289923E+00 ( -3.510eV) + -0.1358318E+00 ( -3.696eV) + -0.1425364E+00 ( -3.879eV) + -0.1740137E+00 ( -4.735eV) + -0.2277216E+00 ( -6.197eV) + -0.2519947E+00 ( -6.857eV) + -0.2839942E+00 ( -7.728eV) + -0.3090400E+00 ( -8.409eV) + -0.3984287E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187506E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304686E+01 + main loop : 0.570185E+01 + epilogue : 0.390191E-01 + total : 0.878773E+01 + cputime/step: 0.172783E+00 ( 33 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.427539E-01 0.129557E-02 + dot products : 0.124222E+01 0.376430E-01 + geodesic : 0.937426E+00 0.284069E-01 + ffm_dgemm : 0.170986E+00 0.518139E-02 + fmf_dgemm : 0.694657E+00 0.210502E-01 + m_diagonalize : 0.176270E-01 0.534152E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116300E+00 0.352425E-02 + local pseudopotentials : 0.566959E-03 0.171806E-04 + non-local pseudopotentials : 0.156527E+01 0.474323E-01 + hartree potentials : 0.535297E-02 0.162211E-03 + ion-ion interaction : 0.591606E+00 0.179275E-01 + structure factors : 0.463328E-01 0.140403E-02 + phase factors : 0.638962E-04 0.193625E-05 + masking and packing : 0.164043E+00 0.497099E-02 + queue fft : 0.158564E+01 0.480496E-01 + queue fft (serial) : 0.828788E+00 0.251148E-01 + queue fft (message passing): 0.615970E+00 0.186658E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.705 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.848 beta= 98.235 gamma= 88.777 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1621 waves 1621 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249322 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085225241E+03 -0.99340E-07 0.58101E-05 + 20 -0.2085225243E+03 -0.23546E-08 0.85814E-08 + 30 -0.2085225243E+03 -0.97273E-09 0.97847E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085225243E+03 ( -0.99296E+01/ion) + total orbital energy: 0.2419595671E+02 ( 0.50408E+00/electron) + hartree energy : 0.4608387757E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5250244380E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020162360E+03 ( -0.96198E+01/ion) + + kinetic (planewave) : 0.1474609059E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1442737376E+03 ( -0.30057E+01/electron) + V_nl (planewave) : -0.3274890402E+01 ( -0.68227E-01/electron) + V_Coul (planewave) : 0.9216775513E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788407638E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8359161260E+00 + + orbital energies: + 0.7041934E+00 ( 19.162eV) + 0.6095821E+00 ( 16.588eV) + 0.5791661E+00 ( 15.760eV) + 0.5635330E+00 ( 15.335eV) + 0.5576369E+00 ( 15.174eV) + 0.5447231E+00 ( 14.823eV) + 0.5440492E+00 ( 14.804eV) + 0.5434718E+00 ( 14.789eV) + 0.5303531E+00 ( 14.432eV) + 0.5155649E+00 ( 14.029eV) + 0.5056552E+00 ( 13.760eV) + 0.4950853E+00 ( 13.472eV) + 0.4710863E+00 ( 12.819eV) + 0.4658042E+00 ( 12.675eV) + 0.4640498E+00 ( 12.628eV) + 0.4325309E+00 ( 11.770eV) + 0.4240673E+00 ( 11.540eV) + 0.4196533E+00 ( 11.419eV) + 0.4034314E+00 ( 10.978eV) + 0.3898457E+00 ( 10.608eV) + 0.3616840E+00 ( 9.842eV) + 0.3543034E+00 ( 9.641eV) + 0.3399719E+00 ( 9.251eV) + 0.3273867E+00 ( 8.909eV) + 0.3204197E+00 ( 8.719eV) + 0.3198812E+00 ( 8.704eV) + 0.3167218E+00 ( 8.619eV) + 0.3001962E+00 ( 8.169eV) + 0.2732820E+00 ( 7.436eV) + 0.2346686E+00 ( 6.386eV) + 0.2098681E+00 ( 5.711eV) + 0.2037082E+00 ( 5.543eV) + 0.1832532E+00 ( 4.987eV) + 0.1824526E+00 ( 4.965eV) + 0.1673108E+00 ( 4.553eV) + 0.1555714E+00 ( 4.233eV) + -0.5637535E-01 ( -1.534eV) + -0.9269760E-01 ( -2.522eV) + -0.1148610E+00 ( -3.126eV) + -0.1289923E+00 ( -3.510eV) + -0.1357784E+00 ( -3.695eV) + -0.1425194E+00 ( -3.878eV) + -0.1739548E+00 ( -4.734eV) + -0.2276974E+00 ( -6.196eV) + -0.2519702E+00 ( -6.857eV) + -0.2839634E+00 ( -7.727eV) + -0.3089814E+00 ( -8.408eV) + -0.3983935E+00 ( -10.841eV) + + Total PSPW energy : -0.2085225243E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304490E+01 + main loop : 0.910192E+01 + epilogue : 0.382650E-01 + total : 0.121851E+02 + cputime/step: 0.168554E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.684149E-01 0.126694E-02 + dot products : 0.188527E+01 0.349125E-01 + geodesic : 0.158680E+01 0.293851E-01 + ffm_dgemm : 0.279999E+00 0.518518E-02 + fmf_dgemm : 0.119935E+01 0.222103E-01 + m_diagonalize : 0.275314E-01 0.509840E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.189957E+00 0.351772E-02 + local pseudopotentials : 0.557899E-03 0.103315E-04 + non-local pseudopotentials : 0.242664E+01 0.449378E-01 + hartree potentials : 0.873280E-02 0.161718E-03 + ion-ion interaction : 0.887104E+00 0.164278E-01 + structure factors : 0.713975E-01 0.132218E-02 + phase factors : 0.600815E-04 0.111262E-05 + masking and packing : 0.256539E+00 0.475072E-02 + queue fft : 0.260351E+01 0.482132E-01 + queue fft (serial) : 0.136416E+01 0.252623E-01 + queue fft (message passing): 0.101465E+01 0.187899E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995497808740 48.00000000000000 4.5021912598031122E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.707 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.842 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249852 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187505E+03 -0.83642E-07 0.51426E-05 + 20 -0.2085187507E+03 -0.17420E-08 0.64693E-08 + 30 -0.2085187507E+03 -0.88123E-09 0.33095E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187507E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419653550E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607938658E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250178383E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020173021E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474510121E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442615438E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268519689E+01 ( -0.68094E-01/electron) + V_Coul (planewave) : 0.9215877317E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788318629E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359011908E+00 + + orbital energies: + 0.7042169E+00 ( 19.163eV) + 0.6095558E+00 ( 16.587eV) + 0.5790114E+00 ( 15.756eV) + 0.5635035E+00 ( 15.334eV) + 0.5576154E+00 ( 15.174eV) + 0.5447241E+00 ( 14.823eV) + 0.5443128E+00 ( 14.812eV) + 0.5434652E+00 ( 14.789eV) + 0.5304786E+00 ( 14.435eV) + 0.5154847E+00 ( 14.027eV) + 0.5057002E+00 ( 13.761eV) + 0.4950752E+00 ( 13.472eV) + 0.4710175E+00 ( 12.817eV) + 0.4659863E+00 ( 12.680eV) + 0.4640589E+00 ( 12.628eV) + 0.4325751E+00 ( 11.771eV) + 0.4241998E+00 ( 11.543eV) + 0.4196772E+00 ( 11.420eV) + 0.4034224E+00 ( 10.978eV) + 0.3900745E+00 ( 10.615eV) + 0.3617566E+00 ( 9.844eV) + 0.3543384E+00 ( 9.642eV) + 0.3399256E+00 ( 9.250eV) + 0.3272930E+00 ( 8.906eV) + 0.3204480E+00 ( 8.720eV) + 0.3198231E+00 ( 8.703eV) + 0.3168051E+00 ( 8.621eV) + 0.3001862E+00 ( 8.169eV) + 0.2733005E+00 ( 7.437eV) + 0.2346696E+00 ( 6.386eV) + 0.2098554E+00 ( 5.711eV) + 0.2037007E+00 ( 5.543eV) + 0.1832516E+00 ( 4.987eV) + 0.1824188E+00 ( 4.964eV) + 0.1673821E+00 ( 4.555eV) + 0.1555051E+00 ( 4.232eV) + -0.5643492E-01 ( -1.536eV) + -0.9264071E-01 ( -2.521eV) + -0.1149185E+00 ( -3.127eV) + -0.1289915E+00 ( -3.510eV) + -0.1358319E+00 ( -3.696eV) + -0.1425359E+00 ( -3.879eV) + -0.1740146E+00 ( -4.735eV) + -0.2277219E+00 ( -6.197eV) + -0.2519942E+00 ( -6.857eV) + -0.2839941E+00 ( -7.728eV) + -0.3090407E+00 ( -8.409eV) + -0.3984288E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187507E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306105E+01 + main loop : 0.849807E+01 + epilogue : 0.367031E-01 + total : 0.115958E+02 + cputime/step: 0.169961E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.641139E-01 0.128228E-02 + dot products : 0.179591E+01 0.359182E-01 + geodesic : 0.132673E+01 0.265346E-01 + ffm_dgemm : 0.270183E+00 0.540366E-02 + fmf_dgemm : 0.109247E+01 0.218495E-01 + m_diagonalize : 0.269492E-01 0.538983E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176181E+00 0.352361E-02 + local pseudopotentials : 0.558138E-03 0.111628E-04 + non-local pseudopotentials : 0.235227E+01 0.470454E-01 + hartree potentials : 0.812411E-02 0.162482E-03 + ion-ion interaction : 0.887181E+00 0.177436E-01 + structure factors : 0.698750E-01 0.139750E-02 + phase factors : 0.627041E-04 0.125408E-05 + masking and packing : 0.242832E+00 0.485664E-02 + queue fft : 0.241220E+01 0.482439E-01 + queue fft (serial) : 0.125758E+01 0.251517E-01 + queue fft (message passing): 0.940328E+00 0.188066E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:59 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.707 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.842 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249852 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187508E+03 -0.84043E-10 0.34371E-08 + 20 -0.2085187508E+03 -0.20263E-09 0.15999E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187508E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419653677E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607929550E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250178031E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020173933E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474509882E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442613504E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268510513E+01 ( -0.68094E-01/electron) + V_Coul (planewave) : 0.9215859100E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788318149E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359011556E+00 + + orbital energies: + 0.7042186E+00 ( 19.163eV) + 0.6095569E+00 ( 16.587eV) + 0.5790111E+00 ( 15.756eV) + 0.5635029E+00 ( 15.334eV) + 0.5576144E+00 ( 15.174eV) + 0.5447249E+00 ( 14.823eV) + 0.5443130E+00 ( 14.812eV) + 0.5434637E+00 ( 14.789eV) + 0.5304774E+00 ( 14.435eV) + 0.5154851E+00 ( 14.027eV) + 0.5057000E+00 ( 13.761eV) + 0.4950753E+00 ( 13.472eV) + 0.4710186E+00 ( 12.817eV) + 0.4659864E+00 ( 12.680eV) + 0.4640594E+00 ( 12.628eV) + 0.4325752E+00 ( 11.771eV) + 0.4242011E+00 ( 11.543eV) + 0.4196776E+00 ( 11.420eV) + 0.4034213E+00 ( 10.978eV) + 0.3900740E+00 ( 10.615eV) + 0.3617567E+00 ( 9.844eV) + 0.3543383E+00 ( 9.642eV) + 0.3399255E+00 ( 9.250eV) + 0.3272929E+00 ( 8.906eV) + 0.3204477E+00 ( 8.720eV) + 0.3198229E+00 ( 8.703eV) + 0.3168049E+00 ( 8.621eV) + 0.3001858E+00 ( 8.169eV) + 0.2733008E+00 ( 7.437eV) + 0.2346697E+00 ( 6.386eV) + 0.2098560E+00 ( 5.711eV) + 0.2037010E+00 ( 5.543eV) + 0.1832521E+00 ( 4.987eV) + 0.1824195E+00 ( 4.964eV) + 0.1673818E+00 ( 4.555eV) + 0.1555037E+00 ( 4.232eV) + -0.5643830E-01 ( -1.536eV) + -0.9264057E-01 ( -2.521eV) + -0.1149178E+00 ( -3.127eV) + -0.1289911E+00 ( -3.510eV) + -0.1358306E+00 ( -3.696eV) + -0.1425360E+00 ( -3.879eV) + -0.1740140E+00 ( -4.735eV) + -0.2277217E+00 ( -6.197eV) + -0.2519939E+00 ( -6.857eV) + -0.2839924E+00 ( -7.728eV) + -0.3090430E+00 ( -8.410eV) + -0.3984285E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187508E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223137E+00 + main loop : 0.446447E+01 + epilogue : 0.378079E-01 + total : 0.472542E+01 + cputime/step: 0.159445E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.362208E-01 0.129360E-02 + dot products : 0.828722E+00 0.295972E-01 + geodesic : 0.721102E+00 0.257537E-01 + ffm_dgemm : 0.130428E+00 0.465815E-02 + fmf_dgemm : 0.523745E+00 0.187052E-01 + m_diagonalize : 0.134323E-01 0.479724E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.986395E-01 0.352284E-02 + local pseudopotentials : 0.560045E-03 0.200016E-04 + non-local pseudopotentials : 0.109837E+01 0.392274E-01 + hartree potentials : 0.398898E-02 0.142464E-03 + ion-ion interaction : 0.591628E+00 0.211296E-01 + structure factors : 0.406964E-01 0.145344E-02 + phase factors : 0.579357E-04 0.206913E-05 + masking and packing : 0.131397E+00 0.469273E-02 + queue fft : 0.127160E+01 0.454143E-01 + queue fft (serial) : 0.703941E+00 0.251407E-01 + queue fft (message passing): 0.461903E+00 0.164965E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:04 2011 <<< +warning: line search wanted E= -208.522552 found E= -208.518780 Giving up search, set alpha= 0.00 + + -------- + Step 147 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95721027 5.49653993 3.04483011 + 2 Si 14.0000 4.35523330 6.31440654 6.57128492 + 3 Si 14.0000 1.96430033 9.99475406 3.33842912 + 4 Si 14.0000 3.34814323 1.81619241 6.27768591 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21187808 9.14037560 8.73379100 + 7 Mg 12.0000 4.10056549 2.67057087 0.88232403 + 8 O 8.0000 0.09890229 8.30211324 1.64404059 + 9 O 8.0000 5.21354128 3.50883323 7.97207444 + 10 O 8.0000 3.45470425 7.26669412 3.45197647 + 11 O 8.0000 1.85773931 4.54425236 6.16413857 + 12 O 8.0000 0.54419047 5.82423376 9.55325475 + 13 O 8.0000 4.76825310 5.98671271 0.06286028 + 14 O 8.0000 1.25895689 2.13054653 2.34714795 + 15 O 8.0000 4.05348667 9.68039994 7.26896709 + 16 O 8.0000 4.58647164 11.32064363 3.58696846 + 17 O 8.0000 0.72597192 0.49030284 6.02914657 + 18 O 8.0000 0.11411153 7.69904408 5.62492365 + 19 O 8.0000 5.19833203 4.11190239 3.99119138 + 20 H 1.0000 5.58201773 9.27029105 4.85995889 + 21 H 1.0000 -0.26957416 2.54065543 4.75615614 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.844 beta= 98.235 gamma= 88.776 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.411 0.706 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.844 beta= 98.235 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64249719 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187457E+03 -0.16674E-09 0.14392E-07 + 20 -0.2085187457E+03 -0.10992E-09 0.85275E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187457E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419640039E+02 ( 0.50409E+00/electron) + hartree energy : 0.4607953697E+02 ( 0.95999E+00/electron) + exc-corr energy : -0.5250174553E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020170013E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474508134E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442618873E+03 ( -0.30055E+01/electron) + V_nl (planewave) : -0.3268462036E+01 ( -0.68093E-01/electron) + V_Coul (planewave) : 0.9215907395E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788313767E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8359018860E+00 + + orbital energies: + 0.7042163E+00 ( 19.163eV) + 0.6095523E+00 ( 16.587eV) + 0.5790112E+00 ( 15.756eV) + 0.5635022E+00 ( 15.334eV) + 0.5576138E+00 ( 15.174eV) + 0.5447209E+00 ( 14.823eV) + 0.5443112E+00 ( 14.812eV) + 0.5434598E+00 ( 14.788eV) + 0.5304765E+00 ( 14.435eV) + 0.5154815E+00 ( 14.027eV) + 0.5056995E+00 ( 13.761eV) + 0.4950759E+00 ( 13.472eV) + 0.4710159E+00 ( 12.817eV) + 0.4659855E+00 ( 12.680eV) + 0.4640583E+00 ( 12.628eV) + 0.4325737E+00 ( 11.771eV) + 0.4241975E+00 ( 11.543eV) + 0.4196742E+00 ( 11.420eV) + 0.4034228E+00 ( 10.978eV) + 0.3900711E+00 ( 10.614eV) + 0.3617562E+00 ( 9.844eV) + 0.3543402E+00 ( 9.642eV) + 0.3399253E+00 ( 9.250eV) + 0.3272889E+00 ( 8.906eV) + 0.3204503E+00 ( 8.720eV) + 0.3198230E+00 ( 8.703eV) + 0.3168026E+00 ( 8.621eV) + 0.3001868E+00 ( 8.169eV) + 0.2732993E+00 ( 7.437eV) + 0.2346670E+00 ( 6.386eV) + 0.2098544E+00 ( 5.710eV) + 0.2036995E+00 ( 5.543eV) + 0.1832499E+00 ( 4.987eV) + 0.1824158E+00 ( 4.964eV) + 0.1673815E+00 ( 4.555eV) + 0.1555038E+00 ( 4.232eV) + -0.5643558E-01 ( -1.536eV) + -0.9264560E-01 ( -2.521eV) + -0.1149208E+00 ( -3.127eV) + -0.1289930E+00 ( -3.510eV) + -0.1358334E+00 ( -3.696eV) + -0.1425349E+00 ( -3.879eV) + -0.1740142E+00 ( -4.735eV) + -0.2277232E+00 ( -6.197eV) + -0.2519952E+00 ( -6.857eV) + -0.2839952E+00 ( -7.728eV) + -0.3090434E+00 ( -8.410eV) + -0.3984298E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187457E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00079 0.00169 -0.00049 ) + 2 Si ( 0.00079 -0.00169 0.00049 ) + 3 Si ( 0.00075 -0.00108 -0.00012 ) + 4 Si ( -0.00075 0.00108 0.00012 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00109 -0.00126 -0.00214 ) + 7 Mg ( 0.00109 0.00126 0.00214 ) + 8 O ( 0.00109 0.00127 -0.00152 ) + 9 O ( -0.00109 -0.00127 0.00152 ) + 10 O ( 0.00304 -0.00049 -0.00231 ) + 11 O ( -0.00304 0.00049 0.00231 ) + 12 O ( -0.00147 -0.00335 0.00300 ) + 13 O ( 0.00147 0.00335 -0.00300 ) + 14 O ( -0.00055 -0.00032 0.00041 ) + 15 O ( 0.00055 0.00032 -0.00041 ) + 16 O ( 0.00271 0.00191 -0.00510 ) + 17 O ( -0.00271 -0.00191 0.00510 ) + 18 O ( -0.00400 0.00022 0.00182 ) + 19 O ( 0.00400 -0.00022 -0.00182 ) + 20 H ( -0.00137 0.00009 -0.00019 ) + 21 H ( 0.00137 -0.00009 0.00019 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.151007E-01 + |F|/nion = 0.719080E-03 + max|Fatom|= 0.608569E-02 ( 0.313eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00026 -0.00275 0.00398 ) + ( -0.00748 0.00471 -0.01631 ) + ( 0.00537 -0.01428 -0.00152 ) + =================================================== + |S| = 0.24553E-01 + pressure = 0.115E-02 au + = 0.339E+00 Mbar + = 0.339E+02 GPa + = 0.334E+06 atm + + + dE/da = 0.00010 + dE/db = 0.00471 + dE/dc = -0.00326 + dE/dalpha = 0.15824 + dE/dbeta = -0.03622 + dE/dgamma = 0.05308 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305015E+01 + main loop : 0.888907E+01 + epilogue : 0.390780E-01 + total : 0.119783E+02 + cputime/step: 0.341887E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.620944E-01 0.238825E-02 + dot products : 0.973706E+00 0.374502E-01 + geodesic : 0.632019E+00 0.243084E-01 + ffm_dgemm : 0.133463E+00 0.513319E-02 + fmf_dgemm : 0.523785E+00 0.201456E-01 + m_diagonalize : 0.141785E-01 0.545327E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.919757E-01 0.353753E-02 + local pseudopotentials : 0.455976E-02 0.175375E-03 + non-local pseudopotentials : 0.137341E+01 0.528233E-01 + hartree potentials : 0.392771E-02 0.151066E-03 + ion-ion interaction : 0.154010E+01 0.592345E-01 + structure factors : 0.559111E-01 0.215043E-02 + phase factors : 0.660419E-04 0.254007E-05 + masking and packing : 0.144533E+00 0.555896E-02 + queue fft : 0.120926E+01 0.465101E-01 + queue fft (serial) : 0.660996E+00 0.254229E-01 + queue fft (message passing): 0.446890E+00 0.171881E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 147 -208.51874574 3.8D-03 0.15824 0.02668 0.00000 0.00003 10860.2 + ok ok + + Forcing step in negative mode 1 eval=-2.4D+04 grad=-4.2D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-1.9D+02 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99985997977437 48.00000000000001 1.4002022562920047E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.145 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.426 0.750 9.611 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.573 -0.047 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.724 b= 10.960 c= 9.745 + alpha= 85.587 beta= 98.314 gamma= 88.764 + omega= 708.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64268683 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085003100E+03 -0.39550E-04 0.64975E-02 + 20 -0.2085003790E+03 -0.52185E-06 0.18482E-05 + 30 -0.2085003800E+03 -0.12378E-07 0.37469E-07 + 40 -0.2085003801E+03 -0.81744E-09 0.14659E-08 + 50 -0.2085003801E+03 -0.50579E-09 0.26164E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085003801E+03 ( -0.99286E+01/ion) + total orbital energy: 0.2424598017E+02 ( 0.50512E+00/electron) + hartree energy : 0.4603882025E+02 ( 0.95914E+00/electron) + exc-corr energy : -0.5250233855E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020888246E+03 ( -0.96233E+01/ion) + + kinetic (planewave) : 0.1474300210E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1441327758E+03 ( -0.30028E+01/electron) + V_nl (planewave) : -0.3245282483E+01 ( -0.67610E-01/electron) + V_Coul (planewave) : 0.9207764050E+02 ( 0.19183E+01/electron) + V_xc. (planewave) : -0.6788362313E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8355424493E+00 + + orbital energies: + 0.7049375E+00 ( 19.182eV) + 0.6117670E+00 ( 16.647eV) + 0.5792006E+00 ( 15.761eV) + 0.5640313E+00 ( 15.348eV) + 0.5583125E+00 ( 15.193eV) + 0.5457078E+00 ( 14.850eV) + 0.5448103E+00 ( 14.825eV) + 0.5445870E+00 ( 14.819eV) + 0.5314864E+00 ( 14.463eV) + 0.5165591E+00 ( 14.056eV) + 0.5060399E+00 ( 13.770eV) + 0.4946240E+00 ( 13.460eV) + 0.4718277E+00 ( 12.839eV) + 0.4658877E+00 ( 12.678eV) + 0.4655193E+00 ( 12.668eV) + 0.4322894E+00 ( 11.763eV) + 0.4255552E+00 ( 11.580eV) + 0.4210839E+00 ( 11.458eV) + 0.4035552E+00 ( 10.981eV) + 0.3907160E+00 ( 10.632eV) + 0.3617885E+00 ( 9.845eV) + 0.3542551E+00 ( 9.640eV) + 0.3400228E+00 ( 9.253eV) + 0.3279753E+00 ( 8.925eV) + 0.3205102E+00 ( 8.722eV) + 0.3193817E+00 ( 8.691eV) + 0.3182801E+00 ( 8.661eV) + 0.3005383E+00 ( 8.178eV) + 0.2728653E+00 ( 7.425eV) + 0.2348721E+00 ( 6.391eV) + 0.2106345E+00 ( 5.732eV) + 0.2035703E+00 ( 5.539eV) + 0.1843197E+00 ( 5.016eV) + 0.1835623E+00 ( 4.995eV) + 0.1676521E+00 ( 4.562eV) + 0.1559554E+00 ( 4.244eV) + -0.5519957E-01 ( -1.502eV) + -0.9131880E-01 ( -2.485eV) + -0.1141751E+00 ( -3.107eV) + -0.1279083E+00 ( -3.481eV) + -0.1354445E+00 ( -3.686eV) + -0.1430139E+00 ( -3.892eV) + -0.1749264E+00 ( -4.760eV) + -0.2288361E+00 ( -6.227eV) + -0.2516421E+00 ( -6.848eV) + -0.2829041E+00 ( -7.698eV) + -0.3082063E+00 ( -8.387eV) + -0.3981161E+00 ( -10.833eV) + + Total PSPW energy : -0.2085003801E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305687E+01 + main loop : 0.160316E+02 + epilogue : 0.377650E-01 + total : 0.191262E+02 + cputime/step: 0.170549E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118285E+00 0.125835E-02 + dot products : 0.337341E+01 0.358874E-01 + geodesic : 0.286582E+01 0.304874E-01 + ffm_dgemm : 0.500567E+00 0.532519E-02 + fmf_dgemm : 0.224896E+01 0.239251E-01 + m_diagonalize : 0.487645E-01 0.518771E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.330765E+00 0.351877E-02 + local pseudopotentials : 0.572920E-03 0.609489E-05 + non-local pseudopotentials : 0.440440E+01 0.468553E-01 + hartree potentials : 0.155163E-01 0.165067E-03 + ion-ion interaction : 0.147834E+01 0.157270E-01 + structure factors : 0.122472E+00 0.130289E-02 + phase factors : 0.758171E-04 0.806565E-06 + masking and packing : 0.436214E+00 0.464057E-02 + queue fft : 0.455006E+01 0.484049E-01 + queue fft (serial) : 0.237511E+01 0.252672E-01 + queue fft (message passing): 0.177567E+01 0.188901E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:35 2011 <<< + Line search: + step= 0.50 grad=-2.0D-03 hess= 7.7D-02 energy= -208.500380 mode=bracket + new step= 0.01 predicted energy= -208.518758 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995499925583 48.00000000000000 4.5000744165690776E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.707 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.837 beta= 98.237 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250190 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187020E+03 -0.38897E-04 0.61839E-02 + 20 -0.2085187694E+03 -0.52263E-06 0.18048E-05 + 30 -0.2085187704E+03 -0.12121E-07 0.38139E-07 + 40 -0.2085187704E+03 -0.74405E-09 0.15148E-08 + 50 -0.2085187704E+03 -0.56043E-09 0.23952E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187704E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419756283E+02 ( 0.50412E+00/electron) + hartree energy : 0.4607886871E+02 ( 0.95998E+00/electron) + exc-corr energy : -0.5250185093E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020188848E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474514277E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442598265E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268504623E+01 ( -0.68094E-01/electron) + V_Coul (planewave) : 0.9215773742E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788327116E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358946861E+00 + + orbital energies: + 0.7042343E+00 ( 19.163eV) + 0.6096176E+00 ( 16.589eV) + 0.5790194E+00 ( 15.756eV) + 0.5635058E+00 ( 15.334eV) + 0.5575922E+00 ( 15.173eV) + 0.5447407E+00 ( 14.823eV) + 0.5443123E+00 ( 14.812eV) + 0.5434804E+00 ( 14.789eV) + 0.5305048E+00 ( 14.436eV) + 0.5155125E+00 ( 14.028eV) + 0.5057147E+00 ( 13.761eV) + 0.4950688E+00 ( 13.472eV) + 0.4710408E+00 ( 12.818eV) + 0.4659743E+00 ( 12.680eV) + 0.4641007E+00 ( 12.629eV) + 0.4325619E+00 ( 11.771eV) + 0.4242205E+00 ( 11.544eV) + 0.4196944E+00 ( 11.421eV) + 0.4034260E+00 ( 10.978eV) + 0.3900898E+00 ( 10.615eV) + 0.3617532E+00 ( 9.844eV) + 0.3543271E+00 ( 9.642eV) + 0.3399302E+00 ( 9.250eV) + 0.3273026E+00 ( 8.906eV) + 0.3204446E+00 ( 8.720eV) + 0.3198143E+00 ( 8.703eV) + 0.3168414E+00 ( 8.622eV) + 0.3001979E+00 ( 8.169eV) + 0.2732812E+00 ( 7.436eV) + 0.2346720E+00 ( 6.386eV) + 0.2098772E+00 ( 5.711eV) + 0.2036958E+00 ( 5.543eV) + 0.1832812E+00 ( 4.987eV) + 0.1824494E+00 ( 4.965eV) + 0.1673855E+00 ( 4.555eV) + 0.1555156E+00 ( 4.232eV) + -0.5640300E-01 ( -1.535eV) + -0.9260674E-01 ( -2.520eV) + -0.1148992E+00 ( -3.127eV) + -0.1289593E+00 ( -3.509eV) + -0.1358195E+00 ( -3.696eV) + -0.1425423E+00 ( -3.879eV) + -0.1740341E+00 ( -4.736eV) + -0.2277480E+00 ( -6.197eV) + -0.2519828E+00 ( -6.857eV) + -0.2839643E+00 ( -7.727eV) + -0.3090212E+00 ( -8.409eV) + -0.3984195E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187704E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305867E+01 + main loop : 0.158030E+02 + epilogue : 0.383360E-01 + total : 0.189000E+02 + cputime/step: 0.164614E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119745E+00 0.124734E-02 + dot products : 0.339445E+01 0.353589E-01 + geodesic : 0.263124E+01 0.274088E-01 + ffm_dgemm : 0.494370E+00 0.514968E-02 + fmf_dgemm : 0.205073E+01 0.213618E-01 + m_diagonalize : 0.484316E-01 0.504496E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338188E+00 0.352279E-02 + local pseudopotentials : 0.580072E-03 0.604242E-05 + non-local pseudopotentials : 0.436277E+01 0.454455E-01 + hartree potentials : 0.152564E-01 0.158921E-03 + ion-ion interaction : 0.147820E+01 0.153979E-01 + structure factors : 0.122727E+00 0.127840E-02 + phase factors : 0.619888E-04 0.645717E-06 + masking and packing : 0.441965E+00 0.460381E-02 + queue fft : 0.456942E+01 0.475981E-01 + queue fft (serial) : 0.240449E+01 0.250468E-01 + queue fft (message passing): 0.175993E+01 0.183326E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:54 2011 <<< + + -------- + Step 148 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95708301 5.49691039 3.04479565 + 2 Si 14.0000 4.35497158 6.31516630 6.57118455 + 3 Si 14.0000 1.96415303 9.99510306 3.33844304 + 4 Si 14.0000 3.34790155 1.81697364 6.27753716 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21151262 9.14135751 8.73364755 + 7 Mg 12.0000 4.10054196 2.67071918 0.88233265 + 8 O 8.0000 0.09880765 8.30214590 1.64423286 + 9 O 8.0000 5.21324693 3.50993079 7.97174734 + 10 O 8.0000 3.45455966 7.26709310 3.45189509 + 11 O 8.0000 1.85749492 4.54498359 6.16408511 + 12 O 8.0000 0.54385973 5.82540787 9.55295437 + 13 O 8.0000 4.76819485 5.98666883 0.06302583 + 14 O 8.0000 1.25883033 2.13072225 2.34725491 + 15 O 8.0000 4.05322425 9.68135445 7.26872529 + 16 O 8.0000 4.58640670 11.32122758 3.58660597 + 17 O 8.0000 0.72564788 0.49084912 6.02937423 + 18 O 8.0000 0.11373611 7.69942486 5.62537739 + 19 O 8.0000 5.19831848 4.11265183 3.99060281 + 20 H 1.0000 5.58177514 9.27090586 4.85990306 + 21 H 1.0000 -0.26972056 2.54117083 4.75607714 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.707 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.837 beta= 98.237 gamma= 88.776 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:54 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.707 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.837 beta= 98.237 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250190 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187704E+03 -0.24734E-09 0.21854E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187704E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419756256E+02 ( 0.50412E+00/electron) + hartree energy : 0.4607886840E+02 ( 0.95998E+00/electron) + exc-corr energy : -0.5250185084E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020188848E+03 ( -0.96199E+01/ion) + + kinetic (planewave) : 0.1474514265E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442598258E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268503928E+01 ( -0.68094E-01/electron) + V_Coul (planewave) : 0.9215773681E+02 ( 0.19200E+01/electron) + V_xc. (planewave) : -0.6788327103E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358946866E+00 + + orbital energies: + 0.7042343E+00 ( 19.163eV) + 0.6096176E+00 ( 16.589eV) + 0.5790194E+00 ( 15.756eV) + 0.5635058E+00 ( 15.334eV) + 0.5575922E+00 ( 15.173eV) + 0.5447407E+00 ( 14.823eV) + 0.5443123E+00 ( 14.812eV) + 0.5434804E+00 ( 14.789eV) + 0.5305048E+00 ( 14.436eV) + 0.5155125E+00 ( 14.028eV) + 0.5057147E+00 ( 13.761eV) + 0.4950688E+00 ( 13.472eV) + 0.4710407E+00 ( 12.818eV) + 0.4659743E+00 ( 12.680eV) + 0.4641007E+00 ( 12.629eV) + 0.4325619E+00 ( 11.771eV) + 0.4242205E+00 ( 11.544eV) + 0.4196944E+00 ( 11.421eV) + 0.4034260E+00 ( 10.978eV) + 0.3900898E+00 ( 10.615eV) + 0.3617532E+00 ( 9.844eV) + 0.3543271E+00 ( 9.642eV) + 0.3399302E+00 ( 9.250eV) + 0.3273026E+00 ( 8.906eV) + 0.3204446E+00 ( 8.720eV) + 0.3198143E+00 ( 8.703eV) + 0.3168413E+00 ( 8.622eV) + 0.3001979E+00 ( 8.169eV) + 0.2732812E+00 ( 7.436eV) + 0.2346720E+00 ( 6.386eV) + 0.2098772E+00 ( 5.711eV) + 0.2036958E+00 ( 5.543eV) + 0.1832812E+00 ( 4.987eV) + 0.1824494E+00 ( 4.965eV) + 0.1673855E+00 ( 4.555eV) + 0.1555156E+00 ( 4.232eV) + -0.5640299E-01 ( -1.535eV) + -0.9260677E-01 ( -2.520eV) + -0.1148992E+00 ( -3.127eV) + -0.1289593E+00 ( -3.509eV) + -0.1358195E+00 ( -3.696eV) + -0.1425423E+00 ( -3.879eV) + -0.1740341E+00 ( -4.736eV) + -0.2277480E+00 ( -6.197eV) + -0.2519828E+00 ( -6.857eV) + -0.2839643E+00 ( -7.727eV) + -0.3090211E+00 ( -8.409eV) + -0.3984195E+00 ( -10.842eV) + + Total PSPW energy : -0.2085187704E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00067 0.00171 -0.00053 ) + 2 Si ( 0.00067 -0.00171 0.00053 ) + 3 Si ( 0.00078 -0.00104 -0.00005 ) + 4 Si ( -0.00078 0.00104 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00107 -0.00124 -0.00208 ) + 7 Mg ( 0.00107 0.00124 0.00208 ) + 8 O ( 0.00107 0.00142 -0.00169 ) + 9 O ( -0.00107 -0.00142 0.00169 ) + 10 O ( 0.00300 -0.00042 -0.00229 ) + 11 O ( -0.00300 0.00042 0.00229 ) + 12 O ( -0.00146 -0.00340 0.00312 ) + 13 O ( 0.00146 0.00340 -0.00312 ) + 14 O ( -0.00053 -0.00032 0.00030 ) + 15 O ( 0.00053 0.00032 -0.00030 ) + 16 O ( 0.00263 0.00171 -0.00490 ) + 17 O ( -0.00263 -0.00171 0.00490 ) + 18 O ( -0.00393 0.00054 0.00150 ) + 19 O ( 0.00393 -0.00054 -0.00150 ) + 20 H ( -0.00135 0.00009 -0.00018 ) + 21 H ( 0.00135 -0.00009 0.00018 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.148591E-01 + |F|/nion = 0.707577E-03 + max|Fatom|= 0.581757E-02 ( 0.299eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00019 -0.00271 0.00389 ) + ( -0.00739 0.00460 -0.01612 ) + ( 0.00525 -0.01411 -0.00151 ) + =================================================== + |S| = 0.24227E-01 + pressure = 0.109E-02 au + = 0.321E+00 Mbar + = 0.321E+02 GPa + = 0.317E+06 atm + + + dE/da = 0.00003 + dE/db = 0.00460 + dE/dc = -0.00323 + dE/dalpha = 0.15632 + dE/dbeta = -0.03540 + dE/dgamma = 0.05240 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225856E+00 + main loop : 0.564462E+01 + epilogue : 0.361919E-01 + total : 0.590666E+01 + cputime/step: 0.141115E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342960E-01 0.857401E-02 + dot products : 0.396968E+00 0.992421E-01 + geodesic : 0.455849E-01 0.113962E-01 + ffm_dgemm : 0.139089E-01 0.347722E-02 + fmf_dgemm : 0.415323E-01 0.103831E-01 + m_diagonalize : 0.244594E-02 0.611484E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141020E-01 0.352550E-02 + local pseudopotentials : 0.439024E-02 0.109756E-02 + non-local pseudopotentials : 0.620082E+00 0.155020E+00 + hartree potentials : 0.691652E-03 0.172913E-03 + ion-ion interaction : 0.124319E+01 0.310798E+00 + structure factors : 0.316529E-01 0.791323E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.462906E-01 0.115727E-01 + queue fft : 0.193414E+00 0.483536E-01 + queue fft (serial) : 0.101112E+00 0.252779E-01 + queue fft (message passing): 0.751677E-01 0.187919E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 148 -208.51877043 -2.5D-05 0.15632 0.02630 0.00002 0.00011 10904.2 + ok ok + + Forcing step in negative mode 1 eval=-1.9D+02 grad= 1.4D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-1.2D+02 grad=-8.0D-02 step= 9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967353569949 48.00000000000000 3.2646430051386233E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.723 0.146 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.435 0.806 9.605 > + reciprocal: b1=< 0.935 0.000 0.140 > + b2=< -0.012 0.573 -0.050 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.256 beta= 98.360 gamma= 88.754 + omega= 707.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64305555 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084958078E+03 -0.71761E-04 0.96155E-02 + 20 -0.2084959336E+03 -0.92898E-06 0.35267E-05 + 30 -0.2084959353E+03 -0.16807E-07 0.50052E-07 + 40 -0.2084959354E+03 -0.42023E-09 0.14937E-08 + 50 -0.2084959354E+03 -0.37630E-09 0.19619E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084959354E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2426756793E+02 ( 0.50557E+00/electron) + hartree energy : 0.4599561052E+02 ( 0.95824E+00/electron) + exc-corr energy : -0.5250788233E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2021505335E+03 ( -0.96262E+01/ion) + + kinetic (planewave) : 0.1474507340E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1440371170E+03 ( -0.30008E+01/electron) + V_nl (planewave) : -0.3246747070E+01 ( -0.67641E-01/electron) + V_Coul (planewave) : 0.9199122104E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6789052306E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8354191446E+00 + + orbital energies: + 0.7051020E+00 ( 19.187eV) + 0.6125822E+00 ( 16.669eV) + 0.5795379E+00 ( 15.770eV) + 0.5643532E+00 ( 15.357eV) + 0.5589072E+00 ( 15.209eV) + 0.5460818E+00 ( 14.860eV) + 0.5460320E+00 ( 14.858eV) + 0.5445584E+00 ( 14.818eV) + 0.5319567E+00 ( 14.475eV) + 0.5173751E+00 ( 14.079eV) + 0.5061356E+00 ( 13.773eV) + 0.4942553E+00 ( 13.449eV) + 0.4717291E+00 ( 12.837eV) + 0.4657502E+00 ( 12.674eV) + 0.4656849E+00 ( 12.672eV) + 0.4322570E+00 ( 11.762eV) + 0.4262340E+00 ( 11.599eV) + 0.4218017E+00 ( 11.478eV) + 0.4037547E+00 ( 10.987eV) + 0.3913166E+00 ( 10.648eV) + 0.3620313E+00 ( 9.851eV) + 0.3538450E+00 ( 9.629eV) + 0.3400916E+00 ( 9.254eV) + 0.3287331E+00 ( 8.945eV) + 0.3203019E+00 ( 8.716eV) + 0.3192316E+00 ( 8.687eV) + 0.3187998E+00 ( 8.675eV) + 0.3002675E+00 ( 8.171eV) + 0.2729091E+00 ( 7.426eV) + 0.2351329E+00 ( 6.398eV) + 0.2107570E+00 ( 5.735eV) + 0.2035637E+00 ( 5.539eV) + 0.1846514E+00 ( 5.025eV) + 0.1842674E+00 ( 5.014eV) + 0.1676109E+00 ( 4.561eV) + 0.1558089E+00 ( 4.240eV) + -0.5517407E-01 ( -1.501eV) + -0.9045121E-01 ( -2.461eV) + -0.1137308E+00 ( -3.095eV) + -0.1275187E+00 ( -3.470eV) + -0.1353406E+00 ( -3.683eV) + -0.1433313E+00 ( -3.900eV) + -0.1750852E+00 ( -4.764eV) + -0.2287871E+00 ( -6.226eV) + -0.2515118E+00 ( -6.844eV) + -0.2826642E+00 ( -7.692eV) + -0.3079977E+00 ( -8.381eV) + -0.3980324E+00 ( -10.831eV) + + Total PSPW energy : -0.2084959354E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305857E+01 + main loop : 0.165179E+02 + epilogue : 0.384789E-01 + total : 0.196150E+02 + cputime/step: 0.168550E+00 ( 98 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.122793E+00 0.125299E-02 + dot products : 0.360256E+01 0.367608E-01 + geodesic : 0.283108E+01 0.288886E-01 + ffm_dgemm : 0.498693E+00 0.508870E-02 + fmf_dgemm : 0.215218E+01 0.219610E-01 + m_diagonalize : 0.489781E-01 0.499776E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345099E+00 0.352142E-02 + local pseudopotentials : 0.562906E-03 0.574394E-05 + non-local pseudopotentials : 0.464098E+01 0.473569E-01 + hartree potentials : 0.162671E-01 0.165990E-03 + ion-ion interaction : 0.147835E+01 0.150852E-01 + structure factors : 0.124400E+00 0.126938E-02 + phase factors : 0.612736E-04 0.625241E-06 + masking and packing : 0.458570E+00 0.467928E-02 + queue fft : 0.476578E+01 0.486304E-01 + queue fft (serial) : 0.248812E+01 0.253890E-01 + queue fft (message passing): 0.185893E+01 0.189687E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:19 2011 <<< + Line search: + step= 0.90 grad=-2.1D-03 hess= 3.1D-02 energy= -208.495935 mode=bracket + new step= 0.03 predicted energy= -208.518807 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983081979389 47.99999999999999 1.6918020611456086E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.815 beta= 98.242 gamma= 88.775 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252223 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085084801E+03 -0.65827E-04 0.89898E-02 + 20 -0.2085085956E+03 -0.86778E-06 0.31864E-05 + 30 -0.2085085972E+03 -0.17065E-07 0.49928E-07 + 40 -0.2085085973E+03 -0.57770E-09 0.16024E-08 + 50 -0.2085085973E+03 -0.26165E-09 0.18913E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085085973E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420174163E+02 ( 0.50420E+00/electron) + hartree energy : 0.4606718116E+02 ( 0.95973E+00/electron) + exc-corr energy : -0.5250018350E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020239916E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474286662E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442242728E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3255996648E+01 ( -0.67833E-01/electron) + V_Coul (planewave) : 0.9213436231E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788101736E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358410053E+00 + + orbital energies: + 0.7042808E+00 ( 19.165eV) + 0.6096122E+00 ( 16.589eV) + 0.5788890E+00 ( 15.752eV) + 0.5637351E+00 ( 15.340eV) + 0.5583776E+00 ( 15.194eV) + 0.5448392E+00 ( 14.826eV) + 0.5444262E+00 ( 14.815eV) + 0.5437565E+00 ( 14.796eV) + 0.5305316E+00 ( 14.437eV) + 0.5155232E+00 ( 14.028eV) + 0.5056321E+00 ( 13.759eV) + 0.4949220E+00 ( 13.468eV) + 0.4709257E+00 ( 12.815eV) + 0.4659655E+00 ( 12.680eV) + 0.4641493E+00 ( 12.630eV) + 0.4326473E+00 ( 11.773eV) + 0.4246009E+00 ( 11.554eV) + 0.4200998E+00 ( 11.432eV) + 0.4034742E+00 ( 10.979eV) + 0.3901300E+00 ( 10.616eV) + 0.3618643E+00 ( 9.847eV) + 0.3544639E+00 ( 9.646eV) + 0.3398868E+00 ( 9.249eV) + 0.3274152E+00 ( 8.909eV) + 0.3206230E+00 ( 8.725eV) + 0.3197709E+00 ( 8.701eV) + 0.3168854E+00 ( 8.623eV) + 0.3001732E+00 ( 8.168eV) + 0.2734236E+00 ( 7.440eV) + 0.2346765E+00 ( 6.386eV) + 0.2098514E+00 ( 5.710eV) + 0.2036453E+00 ( 5.542eV) + 0.1832829E+00 ( 4.987eV) + 0.1824620E+00 ( 4.965eV) + 0.1674476E+00 ( 4.557eV) + 0.1554053E+00 ( 4.229eV) + -0.5643268E-01 ( -1.536eV) + -0.9257490E-01 ( -2.519eV) + -0.1149542E+00 ( -3.128eV) + -0.1289878E+00 ( -3.510eV) + -0.1358777E+00 ( -3.697eV) + -0.1426340E+00 ( -3.881eV) + -0.1741388E+00 ( -4.739eV) + -0.2278411E+00 ( -6.200eV) + -0.2520273E+00 ( -6.858eV) + -0.2839343E+00 ( -7.726eV) + -0.3090729E+00 ( -8.410eV) + -0.3984492E+00 ( -10.842eV) + + Total PSPW energy : -0.2085085973E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306226E+01 + main loop : 0.160471E+02 + epilogue : 0.386329E-01 + total : 0.191480E+02 + cputime/step: 0.167157E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120050E+00 0.125052E-02 + dot products : 0.341974E+01 0.356223E-01 + geodesic : 0.281554E+01 0.293286E-01 + ffm_dgemm : 0.500165E+00 0.521005E-02 + fmf_dgemm : 0.215065E+01 0.224026E-01 + m_diagonalize : 0.484436E-01 0.504620E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338291E+00 0.352387E-02 + local pseudopotentials : 0.597954E-03 0.622869E-05 + non-local pseudopotentials : 0.439060E+01 0.457354E-01 + hartree potentials : 0.155046E-01 0.161506E-03 + ion-ion interaction : 0.147843E+01 0.154004E-01 + structure factors : 0.123743E+00 0.128899E-02 + phase factors : 0.848770E-04 0.884136E-06 + masking and packing : 0.441939E+00 0.460353E-02 + queue fft : 0.460956E+01 0.480163E-01 + queue fft (serial) : 0.241690E+01 0.251760E-01 + queue fft (message passing): 0.179256E+01 0.186725E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.708 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.832 beta= 98.239 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250697 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187881E+03 -0.29752E-06 0.23665E-04 + 20 -0.2085187887E+03 -0.56018E-08 0.12535E-07 + 30 -0.2085187888E+03 -0.74735E-09 0.23532E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187888E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419816883E+02 ( 0.50413E+00/electron) + hartree energy : 0.4607824049E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5250194500E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020201616E+03 ( -0.96200E+01/ion) + + kinetic (planewave) : 0.1474519243E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442582650E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268581919E+01 ( -0.68095E-01/electron) + V_Coul (planewave) : 0.9215648099E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788338951E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358911289E+00 + + orbital energies: + 0.7042418E+00 ( 19.164eV) + 0.6096502E+00 ( 16.590eV) + 0.5790232E+00 ( 15.756eV) + 0.5635077E+00 ( 15.334eV) + 0.5575835E+00 ( 15.173eV) + 0.5447529E+00 ( 14.824eV) + 0.5443122E+00 ( 14.812eV) + 0.5434965E+00 ( 14.789eV) + 0.5305203E+00 ( 14.436eV) + 0.5155312E+00 ( 14.028eV) + 0.5057216E+00 ( 13.761eV) + 0.4950650E+00 ( 13.472eV) + 0.4710510E+00 ( 12.818eV) + 0.4659691E+00 ( 12.680eV) + 0.4641197E+00 ( 12.629eV) + 0.4325577E+00 ( 11.771eV) + 0.4242327E+00 ( 11.544eV) + 0.4197073E+00 ( 11.421eV) + 0.4034243E+00 ( 10.978eV) + 0.3901012E+00 ( 10.615eV) + 0.3617525E+00 ( 9.844eV) + 0.3543178E+00 ( 9.642eV) + 0.3399335E+00 ( 9.250eV) + 0.3273138E+00 ( 8.907eV) + 0.3204380E+00 ( 8.720eV) + 0.3198099E+00 ( 8.703eV) + 0.3168613E+00 ( 8.622eV) + 0.3002000E+00 ( 8.169eV) + 0.2732736E+00 ( 7.436eV) + 0.2346759E+00 ( 6.386eV) + 0.2098884E+00 ( 5.711eV) + 0.2036950E+00 ( 5.543eV) + 0.1832965E+00 ( 4.988eV) + 0.1824687E+00 ( 4.965eV) + 0.1673860E+00 ( 4.555eV) + 0.1555204E+00 ( 4.232eV) + -0.5638910E-01 ( -1.534eV) + -0.9258441E-01 ( -2.519eV) + -0.1148860E+00 ( -3.126eV) + -0.1289430E+00 ( -3.509eV) + -0.1358129E+00 ( -3.696eV) + -0.1425488E+00 ( -3.879eV) + -0.1740430E+00 ( -4.736eV) + -0.2277568E+00 ( -6.198eV) + -0.2519770E+00 ( -6.857eV) + -0.2839505E+00 ( -7.727eV) + -0.3090103E+00 ( -8.409eV) + -0.3984145E+00 ( -10.841eV) + + Total PSPW energy : -0.2085187888E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304729E+01 + main loop : 0.921880E+01 + epilogue : 0.367279E-01 + total : 0.123028E+02 + cputime/step: 0.153647E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.742908E-01 0.123818E-02 + dot products : 0.179037E+01 0.298395E-01 + geodesic : 0.157228E+01 0.262047E-01 + ffm_dgemm : 0.306746E+00 0.511243E-02 + fmf_dgemm : 0.126079E+01 0.210131E-01 + m_diagonalize : 0.308690E-01 0.514483E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211335E+00 0.352225E-02 + local pseudopotentials : 0.572920E-03 0.954866E-05 + non-local pseudopotentials : 0.233414E+01 0.389023E-01 + hartree potentials : 0.915980E-02 0.152663E-03 + ion-ion interaction : 0.887087E+00 0.147848E-01 + structure factors : 0.722368E-01 0.120395E-02 + phase factors : 0.588894E-04 0.981490E-06 + masking and packing : 0.267004E+00 0.445006E-02 + queue fft : 0.274771E+01 0.457951E-01 + queue fft (serial) : 0.149582E+01 0.249304E-01 + queue fft (message passing): 0.101427E+01 0.169045E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:51 2011 <<< +warning: line search wanted E= -208.518807 found E= -208.508597 Backtracked to alpha= 0.01 + + -------- + Step 149 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95701747 5.49722677 3.04476376 + 2 Si 14.0000 4.35481316 6.31581573 6.57111401 + 3 Si 14.0000 1.96407196 9.99542007 3.33843983 + 4 Si 14.0000 3.34775867 1.81762242 6.27743795 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21129609 9.14220857 8.73354425 + 7 Mg 12.0000 4.10053455 2.67083392 0.88233352 + 8 O 8.0000 0.09876188 8.30223985 1.64430599 + 9 O 8.0000 5.21306876 3.51080265 7.97157178 + 10 O 8.0000 3.45447258 7.26744718 3.45184558 + 11 O 8.0000 1.85735805 4.54559531 6.16403220 + 12 O 8.0000 0.54365400 5.82638873 9.55278344 + 13 O 8.0000 4.76817663 5.98665377 0.06309434 + 14 O 8.0000 1.25876467 2.13090974 2.34728773 + 15 O 8.0000 4.05306596 9.68213276 7.26859005 + 16 O 8.0000 4.58636194 11.32165775 3.58642390 + 17 O 8.0000 0.72546869 0.49138475 6.02945388 + 18 O 8.0000 0.11353097 7.69987333 5.62555860 + 19 O 8.0000 5.19829966 4.11316917 3.99031918 + 20 H 1.0000 5.58163898 9.27141910 4.85986070 + 21 H 1.0000 -0.26980835 2.54162340 4.75601707 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.708 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.832 beta= 98.239 gamma= 88.776 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.708 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.832 beta= 98.239 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250697 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187888E+03 -0.31859E-09 0.29848E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187888E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419816866E+02 ( 0.50413E+00/electron) + hartree energy : 0.4607824032E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5250194499E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020201616E+03 ( -0.96200E+01/ion) + + kinetic (planewave) : 0.1474519239E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442582643E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3268582168E+01 ( -0.68095E-01/electron) + V_Coul (planewave) : 0.9215648065E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788338950E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358911297E+00 + + orbital energies: + 0.7042418E+00 ( 19.164eV) + 0.6096502E+00 ( 16.590eV) + 0.5790232E+00 ( 15.756eV) + 0.5635078E+00 ( 15.334eV) + 0.5575835E+00 ( 15.173eV) + 0.5447529E+00 ( 14.824eV) + 0.5443122E+00 ( 14.812eV) + 0.5434965E+00 ( 14.789eV) + 0.5305203E+00 ( 14.436eV) + 0.5155312E+00 ( 14.028eV) + 0.5057216E+00 ( 13.761eV) + 0.4950649E+00 ( 13.472eV) + 0.4710510E+00 ( 12.818eV) + 0.4659691E+00 ( 12.680eV) + 0.4641197E+00 ( 12.629eV) + 0.4325577E+00 ( 11.771eV) + 0.4242326E+00 ( 11.544eV) + 0.4197073E+00 ( 11.421eV) + 0.4034244E+00 ( 10.978eV) + 0.3901012E+00 ( 10.615eV) + 0.3617525E+00 ( 9.844eV) + 0.3543178E+00 ( 9.642eV) + 0.3399335E+00 ( 9.250eV) + 0.3273138E+00 ( 8.907eV) + 0.3204380E+00 ( 8.720eV) + 0.3198099E+00 ( 8.703eV) + 0.3168613E+00 ( 8.622eV) + 0.3002000E+00 ( 8.169eV) + 0.2732736E+00 ( 7.436eV) + 0.2346759E+00 ( 6.386eV) + 0.2098884E+00 ( 5.711eV) + 0.2036950E+00 ( 5.543eV) + 0.1832965E+00 ( 4.988eV) + 0.1824687E+00 ( 4.965eV) + 0.1673860E+00 ( 4.555eV) + 0.1555204E+00 ( 4.232eV) + -0.5638908E-01 ( -1.534eV) + -0.9258439E-01 ( -2.519eV) + -0.1148861E+00 ( -3.126eV) + -0.1289430E+00 ( -3.509eV) + -0.1358129E+00 ( -3.696eV) + -0.1425487E+00 ( -3.879eV) + -0.1740430E+00 ( -4.736eV) + -0.2277568E+00 ( -6.198eV) + -0.2519770E+00 ( -6.857eV) + -0.2839505E+00 ( -7.727eV) + -0.3090103E+00 ( -8.409eV) + -0.3984145E+00 ( -10.841eV) + + Total PSPW energy : -0.2085187888E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00061 0.00171 -0.00054 ) + 2 Si ( 0.00061 -0.00171 0.00054 ) + 3 Si ( 0.00079 -0.00103 -0.00001 ) + 4 Si ( -0.00079 0.00103 0.00001 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00106 -0.00122 -0.00205 ) + 7 Mg ( 0.00106 0.00122 0.00205 ) + 8 O ( 0.00106 0.00147 -0.00175 ) + 9 O ( -0.00106 -0.00147 0.00175 ) + 10 O ( 0.00299 -0.00040 -0.00229 ) + 11 O ( -0.00299 0.00040 0.00229 ) + 12 O ( -0.00146 -0.00342 0.00318 ) + 13 O ( 0.00146 0.00342 -0.00318 ) + 14 O ( -0.00053 -0.00032 0.00025 ) + 15 O ( 0.00053 0.00032 -0.00025 ) + 16 O ( 0.00259 0.00163 -0.00480 ) + 17 O ( -0.00259 -0.00163 0.00480 ) + 18 O ( -0.00390 0.00068 0.00136 ) + 19 O ( 0.00390 -0.00068 -0.00136 ) + 20 H ( -0.00134 0.00010 -0.00018 ) + 21 H ( 0.00134 -0.00010 0.00018 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.147597E-01 + |F|/nion = 0.702842E-03 + max|Fatom|= 0.569412E-02 ( 0.293eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00016 -0.00268 0.00384 ) + ( -0.00732 0.00453 -0.01595 ) + ( 0.00517 -0.01396 -0.00153 ) + =================================================== + |S| = 0.23968E-01 + pressure = 0.105E-02 au + = 0.310E+00 Mbar + = 0.310E+02 GPa + = 0.306E+06 atm + + + dE/da = 0.00001 + dE/db = 0.00453 + dE/dc = -0.00323 + dE/dalpha = 0.15467 + dE/dbeta = -0.03490 + dE/dgamma = 0.05188 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222690E+00 + main loop : 0.563806E+01 + epilogue : 0.373189E-01 + total : 0.589807E+01 + cputime/step: 0.140951E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342212E-01 0.855529E-02 + dot products : 0.432887E+00 0.108222E+00 + geodesic : 0.444818E-01 0.111204E-01 + ffm_dgemm : 0.134330E-01 0.335824E-02 + fmf_dgemm : 0.402617E-01 0.100654E-01 + m_diagonalize : 0.242615E-02 0.606537E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141051E-01 0.352627E-02 + local pseudopotentials : 0.432634E-02 0.108159E-02 + non-local pseudopotentials : 0.649053E+00 0.162263E+00 + hartree potentials : 0.642776E-03 0.160694E-03 + ion-ion interaction : 0.124286E+01 0.310714E+00 + structure factors : 0.314832E-01 0.787079E-02 + phase factors : 0.572205E-04 0.143051E-04 + masking and packing : 0.445287E-01 0.111322E-01 + queue fft : 0.184389E+00 0.460973E-01 + queue fft (serial) : 0.100933E+00 0.252333E-01 + queue fft (message passing): 0.677118E-01 0.169280E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:57 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 149 -208.51878876 -1.8D-05 0.15467 0.02606 0.00001 0.00010 10961.2 + ok ok + + Forcing step in negative mode 1 eval=-8.9D+01 grad=-1.2D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-2.3D+01 grad= 1.6D-01 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99976899646624 47.99999999999999 2.3100353375582472E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.432 0.777 9.608 > + reciprocal: b1=< 0.935 0.000 0.139 > + b2=< -0.012 0.573 -0.048 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.425 beta= 98.351 gamma= 88.755 + omega= 708.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64291499 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084949090E+03 -0.14724E-03 0.24816E-01 + 20 -0.2084951682E+03 -0.19086E-05 0.68877E-05 + 30 -0.2084951719E+03 -0.42729E-07 0.11330E-06 + 40 -0.2084951720E+03 -0.21918E-08 0.36608E-08 + 50 -0.2084951720E+03 -0.78492E-09 0.38121E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084951720E+03 ( -0.99283E+01/ion) + total orbital energy: 0.2426042357E+02 ( 0.50543E+00/electron) + hartree energy : 0.4596364707E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5250130189E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2021726389E+03 ( -0.96273E+01/ion) + + kinetic (planewave) : 0.1474199179E+03 ( 0.30712E+01/electron) + V_local (planewave) : -0.1439722410E+03 ( -0.29994E+01/electron) + V_nl (planewave) : -0.3232555220E+01 ( -0.67345E-01/electron) + V_Coul (planewave) : 0.9192729414E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6788199223E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8354332039E+00 + + orbital energies: + 0.7060621E+00 ( 19.213eV) + 0.6137401E+00 ( 16.701eV) + 0.5795930E+00 ( 15.772eV) + 0.5639345E+00 ( 15.346eV) + 0.5569248E+00 ( 15.155eV) + 0.5461406E+00 ( 14.861eV) + 0.5451651E+00 ( 14.835eV) + 0.5439601E+00 ( 14.802eV) + 0.5320478E+00 ( 14.478eV) + 0.5175137E+00 ( 14.082eV) + 0.5059555E+00 ( 13.768eV) + 0.4942829E+00 ( 13.450eV) + 0.4722591E+00 ( 12.851eV) + 0.4666345E+00 ( 12.698eV) + 0.4651705E+00 ( 12.658eV) + 0.4316650E+00 ( 11.746eV) + 0.4261322E+00 ( 11.596eV) + 0.4214003E+00 ( 11.467eV) + 0.4035049E+00 ( 10.980eV) + 0.3909857E+00 ( 10.639eV) + 0.3617747E+00 ( 9.844eV) + 0.3538586E+00 ( 9.629eV) + 0.3400029E+00 ( 9.252eV) + 0.3279643E+00 ( 8.924eV) + 0.3206239E+00 ( 8.725eV) + 0.3189562E+00 ( 8.679eV) + 0.3187335E+00 ( 8.673eV) + 0.3006526E+00 ( 8.181eV) + 0.2720082E+00 ( 7.402eV) + 0.2346120E+00 ( 6.384eV) + 0.2113551E+00 ( 5.751eV) + 0.2032638E+00 ( 5.531eV) + 0.1852090E+00 ( 5.040eV) + 0.1847246E+00 ( 5.027eV) + 0.1675782E+00 ( 4.560eV) + 0.1558709E+00 ( 4.241eV) + -0.5496723E-01 ( -1.496eV) + -0.9038393E-01 ( -2.459eV) + -0.1137162E+00 ( -3.094eV) + -0.1270779E+00 ( -3.458eV) + -0.1353771E+00 ( -3.684eV) + -0.1435072E+00 ( -3.905eV) + -0.1757469E+00 ( -4.782eV) + -0.2300476E+00 ( -6.260eV) + -0.2511973E+00 ( -6.835eV) + -0.2820074E+00 ( -7.674eV) + -0.3081220E+00 ( -8.384eV) + -0.3978983E+00 ( -10.827eV) + + Total PSPW energy : -0.2084951720E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306213E+01 + main loop : 0.160801E+02 + epilogue : 0.371881E-01 + total : 0.191794E+02 + cputime/step: 0.165774E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120743E+00 0.124477E-02 + dot products : 0.339711E+01 0.350217E-01 + geodesic : 0.293441E+01 0.302516E-01 + ffm_dgemm : 0.518311E+00 0.534342E-02 + fmf_dgemm : 0.219295E+01 0.226077E-01 + m_diagonalize : 0.507109E-01 0.522793E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341554E+00 0.352117E-02 + local pseudopotentials : 0.591040E-03 0.609319E-05 + non-local pseudopotentials : 0.430523E+01 0.443838E-01 + hartree potentials : 0.158999E-01 0.163916E-03 + ion-ion interaction : 0.147848E+01 0.152421E-01 + structure factors : 0.121075E+00 0.124819E-02 + phase factors : 0.588894E-04 0.607107E-06 + masking and packing : 0.442214E+00 0.455891E-02 + queue fft : 0.462444E+01 0.476747E-01 + queue fft (serial) : 0.245053E+01 0.252631E-01 + queue fft (message passing): 0.177277E+01 0.182760E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:16 2011 <<< + Line search: + step= 0.90 grad=-1.7D-03 hess= 3.1D-02 energy= -208.495172 mode=bracket + new step= 0.03 predicted energy= -208.518811 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991419506644 48.00000000000000 8.5804933561917096E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.819 beta= 98.242 gamma= 88.775 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251878 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085083108E+03 -0.14132E-03 0.23448E-01 + 20 -0.2085085574E+03 -0.18394E-05 0.64520E-05 + 30 -0.2085085610E+03 -0.45601E-07 0.12081E-06 + 40 -0.2085085611E+03 -0.21488E-08 0.41996E-08 + 50 -0.2085085611E+03 -0.73473E-09 0.34910E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085085611E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420161223E+02 ( 0.50420E+00/electron) + hartree energy : 0.4606603674E+02 ( 0.95971E+00/electron) + exc-corr energy : -0.5249999253E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.2020249137E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474276916E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442218173E+03 ( -0.30046E+01/electron) + V_nl (planewave) : -0.3255565928E+01 ( -0.67824E-01/electron) + V_Coul (planewave) : 0.9213207349E+02 ( 0.19194E+01/electron) + V_xc. (planewave) : -0.6788076959E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358407978E+00 + + orbital energies: + 0.7043121E+00 ( 19.165eV) + 0.6096476E+00 ( 16.589eV) + 0.5788895E+00 ( 15.753eV) + 0.5637262E+00 ( 15.340eV) + 0.5583324E+00 ( 15.193eV) + 0.5448270E+00 ( 14.826eV) + 0.5444218E+00 ( 14.815eV) + 0.5437379E+00 ( 14.796eV) + 0.5305274E+00 ( 14.437eV) + 0.5155293E+00 ( 14.028eV) + 0.5056297E+00 ( 13.759eV) + 0.4949192E+00 ( 13.468eV) + 0.4709349E+00 ( 12.815eV) + 0.4659465E+00 ( 12.679eV) + 0.4641789E+00 ( 12.631eV) + 0.4326252E+00 ( 11.772eV) + 0.4246036E+00 ( 11.554eV) + 0.4200929E+00 ( 11.431eV) + 0.4034724E+00 ( 10.979eV) + 0.3901241E+00 ( 10.616eV) + 0.3618564E+00 ( 9.847eV) + 0.3544625E+00 ( 9.645eV) + 0.3398822E+00 ( 9.249eV) + 0.3273968E+00 ( 8.909eV) + 0.3206269E+00 ( 8.725eV) + 0.3197573E+00 ( 8.701eV) + 0.3169008E+00 ( 8.623eV) + 0.3001835E+00 ( 8.168eV) + 0.2733958E+00 ( 7.440eV) + 0.2346635E+00 ( 6.386eV) + 0.2098661E+00 ( 5.711eV) + 0.2036336E+00 ( 5.541eV) + 0.1833022E+00 ( 4.988eV) + 0.1824786E+00 ( 4.966eV) + 0.1674465E+00 ( 4.556eV) + 0.1554036E+00 ( 4.229eV) + -0.5642945E-01 ( -1.536eV) + -0.9257111E-01 ( -2.519eV) + -0.1149555E+00 ( -3.128eV) + -0.1289708E+00 ( -3.510eV) + -0.1358776E+00 ( -3.697eV) + -0.1426366E+00 ( -3.881eV) + -0.1741574E+00 ( -4.739eV) + -0.2278788E+00 ( -6.201eV) + -0.2520173E+00 ( -6.858eV) + -0.2839116E+00 ( -7.726eV) + -0.3090780E+00 ( -8.411eV) + -0.3984444E+00 ( -10.842eV) + + Total PSPW energy : -0.2085085611E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305829E+01 + main loop : 0.159065E+02 + epilogue : 0.371580E-01 + total : 0.190020E+02 + cputime/step: 0.159065E+00 ( 100 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.124420E+00 0.124420E-02 + dot products : 0.314561E+01 0.314561E-01 + geodesic : 0.293214E+01 0.293214E-01 + ffm_dgemm : 0.511022E+00 0.511022E-02 + fmf_dgemm : 0.221863E+01 0.221863E-01 + m_diagonalize : 0.505474E-01 0.505474E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352450E+00 0.352450E-02 + local pseudopotentials : 0.568151E-03 0.568151E-05 + non-local pseudopotentials : 0.407989E+01 0.407989E-01 + hartree potentials : 0.159440E-01 0.159440E-03 + ion-ion interaction : 0.147923E+01 0.147923E-01 + structure factors : 0.121978E+00 0.121978E-02 + phase factors : 0.629425E-04 0.629425E-06 + masking and packing : 0.440744E+00 0.440744E-02 + queue fft : 0.466339E+01 0.466339E-01 + queue fft (serial) : 0.250381E+01 0.250381E-01 + queue fft (message passing): 0.175846E+01 0.175846E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.709 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.829 beta= 98.239 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250992 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187992E+03 -0.31813E-06 0.28154E-04 + 20 -0.2085187999E+03 -0.59067E-08 0.13177E-07 + 30 -0.2085187999E+03 -0.81327E-09 0.24081E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187999E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419858937E+02 ( 0.50414E+00/electron) + hartree energy : 0.4607748797E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5250197032E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020213507E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474520842E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442564933E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268557751E+01 ( -0.68095E-01/electron) + V_Coul (planewave) : 0.9215497593E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788341972E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358884549E+00 + + orbital energies: + 0.7042557E+00 ( 19.164eV) + 0.6096838E+00 ( 16.590eV) + 0.5790258E+00 ( 15.756eV) + 0.5635075E+00 ( 15.334eV) + 0.5575660E+00 ( 15.172eV) + 0.5447616E+00 ( 14.824eV) + 0.5443086E+00 ( 14.812eV) + 0.5435037E+00 ( 14.790eV) + 0.5305308E+00 ( 14.437eV) + 0.5155466E+00 ( 14.029eV) + 0.5057264E+00 ( 13.762eV) + 0.4950613E+00 ( 13.471eV) + 0.4710610E+00 ( 12.818eV) + 0.4659599E+00 ( 12.680eV) + 0.4641415E+00 ( 12.630eV) + 0.4325487E+00 ( 11.770eV) + 0.4242421E+00 ( 11.544eV) + 0.4197152E+00 ( 11.421eV) + 0.4034230E+00 ( 10.978eV) + 0.3901083E+00 ( 10.615eV) + 0.3617497E+00 ( 9.844eV) + 0.3543101E+00 ( 9.641eV) + 0.3399346E+00 ( 9.250eV) + 0.3273177E+00 ( 8.907eV) + 0.3204340E+00 ( 8.720eV) + 0.3198033E+00 ( 8.702eV) + 0.3168801E+00 ( 8.623eV) + 0.3002042E+00 ( 8.169eV) + 0.2732610E+00 ( 7.436eV) + 0.2346758E+00 ( 6.386eV) + 0.2099004E+00 ( 5.712eV) + 0.2036913E+00 ( 5.543eV) + 0.1833130E+00 ( 4.988eV) + 0.1824873E+00 ( 4.966eV) + 0.1673858E+00 ( 4.555eV) + 0.1555234E+00 ( 4.232eV) + -0.5637795E-01 ( -1.534eV) + -0.9256589E-01 ( -2.519eV) + -0.1148770E+00 ( -3.126eV) + -0.1289261E+00 ( -3.508eV) + -0.1358082E+00 ( -3.696eV) + -0.1425537E+00 ( -3.879eV) + -0.1740548E+00 ( -4.736eV) + -0.2277728E+00 ( -6.198eV) + -0.2519698E+00 ( -6.857eV) + -0.2839347E+00 ( -7.726eV) + -0.3090034E+00 ( -8.408eV) + -0.3984097E+00 ( -10.841eV) + + Total PSPW energy : -0.2085187999E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304502E+01 + main loop : 0.922637E+01 + epilogue : 0.370400E-01 + total : 0.123084E+02 + cputime/step: 0.156379E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.732741E-01 0.124193E-02 + dot products : 0.177509E+01 0.300862E-01 + geodesic : 0.159119E+01 0.269694E-01 + ffm_dgemm : 0.309146E+00 0.523977E-02 + fmf_dgemm : 0.128218E+01 0.217318E-01 + m_diagonalize : 0.312870E-01 0.530287E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207837E+00 0.352266E-02 + local pseudopotentials : 0.556946E-03 0.943976E-05 + non-local pseudopotentials : 0.232612E+01 0.394258E-01 + hartree potentials : 0.933814E-02 0.158274E-03 + ion-ion interaction : 0.887517E+00 0.150427E-01 + structure factors : 0.717704E-01 0.121645E-02 + phase factors : 0.641346E-04 0.108703E-05 + masking and packing : 0.266196E+00 0.451180E-02 + queue fft : 0.273002E+01 0.462715E-01 + queue fft (serial) : 0.147250E+01 0.249576E-01 + queue fft (message passing): 0.101859E+01 0.172642E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:47 2011 <<< +warning: line search wanted E= -208.518811 found E= -208.508561 Backtracked to alpha= 0.01 + + -------- + Step 150 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95698608 5.49740390 3.04473731 + 2 Si 14.0000 4.35468889 6.31616373 6.57108001 + 3 Si 14.0000 1.96400957 9.99559174 3.33846966 + 4 Si 14.0000 3.34766539 1.81797589 6.27734766 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21114620 9.14266930 8.73349105 + 7 Mg 12.0000 4.10052877 2.67089833 0.88232627 + 8 O 8.0000 0.09872224 8.30224876 1.64440856 + 9 O 8.0000 5.21295273 3.51131887 7.97140876 + 10 O 8.0000 3.45439909 7.26765382 3.45181883 + 11 O 8.0000 1.85727588 4.54591382 6.16399849 + 12 O 8.0000 0.54352369 5.82695677 9.55263788 + 13 O 8.0000 4.76815127 5.98661086 0.06317943 + 14 O 8.0000 1.25871273 2.13095956 2.34734142 + 15 O 8.0000 4.05296224 9.68260807 7.26847590 + 16 O 8.0000 4.58635824 11.32194269 3.58620495 + 17 O 8.0000 0.72531673 0.49162494 6.02961237 + 18 O 8.0000 0.11334639 7.70004668 5.62583896 + 19 O 8.0000 5.19832858 4.11352095 3.98997836 + 20 H 1.0000 5.58154319 9.27169561 4.85984653 + 21 H 1.0000 -0.26986822 2.54187202 4.75597079 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.709 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.829 beta= 98.239 gamma= 88.776 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.709 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.829 beta= 98.239 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64250992 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085187999E+03 -0.34761E-09 0.32152E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085187999E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419858921E+02 ( 0.50414E+00/electron) + hartree energy : 0.4607748780E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5250197031E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020213507E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474520839E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442564927E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268557875E+01 ( -0.68095E-01/electron) + V_Coul (planewave) : 0.9215497560E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788341971E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358884557E+00 + + orbital energies: + 0.7042557E+00 ( 19.164eV) + 0.6096838E+00 ( 16.590eV) + 0.5790258E+00 ( 15.756eV) + 0.5635075E+00 ( 15.334eV) + 0.5575660E+00 ( 15.172eV) + 0.5447616E+00 ( 14.824eV) + 0.5443086E+00 ( 14.812eV) + 0.5435037E+00 ( 14.790eV) + 0.5305308E+00 ( 14.437eV) + 0.5155466E+00 ( 14.029eV) + 0.5057264E+00 ( 13.762eV) + 0.4950612E+00 ( 13.471eV) + 0.4710610E+00 ( 12.818eV) + 0.4659599E+00 ( 12.680eV) + 0.4641415E+00 ( 12.630eV) + 0.4325487E+00 ( 11.770eV) + 0.4242421E+00 ( 11.544eV) + 0.4197152E+00 ( 11.421eV) + 0.4034230E+00 ( 10.978eV) + 0.3901083E+00 ( 10.615eV) + 0.3617497E+00 ( 9.844eV) + 0.3543101E+00 ( 9.641eV) + 0.3399346E+00 ( 9.250eV) + 0.3273176E+00 ( 8.907eV) + 0.3204340E+00 ( 8.720eV) + 0.3198033E+00 ( 8.702eV) + 0.3168801E+00 ( 8.623eV) + 0.3002042E+00 ( 8.169eV) + 0.2732609E+00 ( 7.436eV) + 0.2346758E+00 ( 6.386eV) + 0.2099004E+00 ( 5.712eV) + 0.2036913E+00 ( 5.543eV) + 0.1833130E+00 ( 4.988eV) + 0.1824873E+00 ( 4.966eV) + 0.1673858E+00 ( 4.555eV) + 0.1555234E+00 ( 4.232eV) + -0.5637793E-01 ( -1.534eV) + -0.9256587E-01 ( -2.519eV) + -0.1148770E+00 ( -3.126eV) + -0.1289261E+00 ( -3.508eV) + -0.1358082E+00 ( -3.696eV) + -0.1425537E+00 ( -3.879eV) + -0.1740549E+00 ( -4.736eV) + -0.2277728E+00 ( -6.198eV) + -0.2519698E+00 ( -6.857eV) + -0.2839347E+00 ( -7.726eV) + -0.3090034E+00 ( -8.408eV) + -0.3984097E+00 ( -10.841eV) + + Total PSPW energy : -0.2085187999E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00056 0.00172 -0.00055 ) + 2 Si ( 0.00056 -0.00172 0.00055 ) + 3 Si ( 0.00081 -0.00102 0.00002 ) + 4 Si ( -0.00081 0.00102 -0.00002 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00104 -0.00121 -0.00202 ) + 7 Mg ( 0.00104 0.00121 0.00202 ) + 8 O ( 0.00106 0.00155 -0.00183 ) + 9 O ( -0.00106 -0.00155 0.00183 ) + 10 O ( 0.00298 -0.00037 -0.00227 ) + 11 O ( -0.00298 0.00037 0.00227 ) + 12 O ( -0.00145 -0.00346 0.00324 ) + 13 O ( 0.00145 0.00346 -0.00324 ) + 14 O ( -0.00052 -0.00031 0.00019 ) + 15 O ( 0.00052 0.00031 -0.00019 ) + 16 O ( 0.00255 0.00152 -0.00467 ) + 17 O ( -0.00255 -0.00152 0.00467 ) + 18 O ( -0.00386 0.00083 0.00117 ) + 19 O ( 0.00386 -0.00083 -0.00117 ) + 20 H ( -0.00133 0.00010 -0.00017 ) + 21 H ( 0.00133 -0.00010 0.00017 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.146489E-01 + |F|/nion = 0.697565E-03 + max|Fatom|= 0.553224E-02 ( 0.284eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00013 -0.00266 0.00380 ) + ( -0.00727 0.00447 -0.01586 ) + ( 0.00512 -0.01388 -0.00152 ) + =================================================== + |S| = 0.23819E-01 + pressure = 0.103E-02 au + = 0.303E+00 Mbar + = 0.303E+02 GPa + = 0.299E+06 atm + + + dE/da = -0.00002 + dE/db = 0.00447 + dE/dc = -0.00320 + dE/dalpha = 0.15382 + dE/dbeta = -0.03454 + dE/dgamma = 0.05154 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223604E+00 + main loop : 0.555264E+01 + epilogue : 0.375960E-01 + total : 0.581384E+01 + cputime/step: 0.138816E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.333095E-01 0.832736E-02 + dot products : 0.340396E+00 0.850991E-01 + geodesic : 0.452478E-01 0.113119E-01 + ffm_dgemm : 0.137572E-01 0.343931E-02 + fmf_dgemm : 0.412707E-01 0.103177E-01 + m_diagonalize : 0.251722E-02 0.629306E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140970E-01 0.352424E-02 + local pseudopotentials : 0.424004E-02 0.106001E-02 + non-local pseudopotentials : 0.555658E+00 0.138915E+00 + hartree potentials : 0.656843E-03 0.164211E-03 + ion-ion interaction : 0.124321E+01 0.310802E+00 + structure factors : 0.312600E-01 0.781500E-02 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.451040E-01 0.112760E-01 + queue fft : 0.185616E+00 0.464041E-01 + queue fft (serial) : 0.999377E-01 0.249844E-01 + queue fft (message passing): 0.689609E-01 0.172402E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 150 -208.51879987 -1.1D-05 0.15382 0.02590 0.00001 0.00005 11017.5 + ok ok + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 1.5D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971814489530 48.00000000000000 2.8185510469569408E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.147 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.435 0.797 9.606 > + reciprocal: b1=< 0.934 0.000 0.140 > + b2=< -0.012 0.573 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.311 beta= 98.360 gamma= 88.752 + omega= 707.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64302745 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084963318E+03 -0.17646E-04 0.97165E-03 + 20 -0.2084963624E+03 -0.25099E-06 0.77970E-06 + 30 -0.2084963629E+03 -0.97405E-08 0.12327E-07 + 40 -0.2084963630E+03 -0.87763E-09 0.65921E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084963630E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2425401123E+02 ( 0.50529E+00/electron) + hartree energy : 0.4602549182E+02 ( 0.95886E+00/electron) + exc-corr energy : -0.5251121357E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021085915E+03 ( -0.96242E+01/ion) + + kinetic (planewave) : 0.1474647367E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1441107140E+03 ( -0.30023E+01/electron) + V_nl (planewave) : -0.3256072503E+01 ( -0.67835E-01/electron) + V_Coul (planewave) : 0.9205098365E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6789492265E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8355267044E+00 + + orbital energies: + 0.7043307E+00 ( 19.166eV) + 0.6105800E+00 ( 16.615eV) + 0.5793142E+00 ( 15.764eV) + 0.5647799E+00 ( 15.369eV) + 0.5605330E+00 ( 15.253eV) + 0.5457841E+00 ( 14.852eV) + 0.5457220E+00 ( 14.850eV) + 0.5448519E+00 ( 14.826eV) + 0.5316490E+00 ( 14.467eV) + 0.5167430E+00 ( 14.061eV) + 0.5059724E+00 ( 13.768eV) + 0.4944716E+00 ( 13.455eV) + 0.4710279E+00 ( 12.817eV) + 0.4663949E+00 ( 12.691eV) + 0.4644498E+00 ( 12.638eV) + 0.4331039E+00 ( 11.785eV) + 0.4257207E+00 ( 11.585eV) + 0.4217063E+00 ( 11.475eV) + 0.4036532E+00 ( 10.984eV) + 0.3910028E+00 ( 10.640eV) + 0.3623298E+00 ( 9.860eV) + 0.3541480E+00 ( 9.637eV) + 0.3403073E+00 ( 9.260eV) + 0.3288266E+00 ( 8.948eV) + 0.3202206E+00 ( 8.714eV) + 0.3198117E+00 ( 8.703eV) + 0.3178520E+00 ( 8.649eV) + 0.3000234E+00 ( 8.164eV) + 0.2740702E+00 ( 7.458eV) + 0.2352724E+00 ( 6.402eV) + 0.2101162E+00 ( 5.718eV) + 0.2039222E+00 ( 5.549eV) + 0.1836844E+00 ( 4.998eV) + 0.1834389E+00 ( 4.992eV) + 0.1675297E+00 ( 4.559eV) + 0.1557304E+00 ( 4.238eV) + -0.5579370E-01 ( -1.518eV) + -0.9129208E-01 ( -2.484eV) + -0.1142437E+00 ( -3.109eV) + -0.1284052E+00 ( -3.494eV) + -0.1355452E+00 ( -3.688eV) + -0.1430008E+00 ( -3.891eV) + -0.1742734E+00 ( -4.742eV) + -0.2274226E+00 ( -6.189eV) + -0.2518560E+00 ( -6.853eV) + -0.2836949E+00 ( -7.720eV) + -0.3082781E+00 ( -8.389eV) + -0.3982641E+00 ( -10.837eV) + + Total PSPW energy : -0.2084963630E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305562E+01 + main loop : 0.142177E+02 + epilogue : 0.378559E-01 + total : 0.173111E+02 + cputime/step: 0.156238E+00 ( 91 evalulations, 40 linesearches) + + +Time spent doing total step + FFTs : 0.113272E+00 0.124475E-02 + dot products : 0.281817E+01 0.309689E-01 + geodesic : 0.259945E+01 0.285654E-01 + ffm_dgemm : 0.473184E+00 0.519983E-02 + fmf_dgemm : 0.203184E+01 0.223279E-01 + m_diagonalize : 0.479419E-01 0.526834E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.320839E+00 0.352570E-02 + local pseudopotentials : 0.562906E-03 0.618578E-05 + non-local pseudopotentials : 0.365001E+01 0.401100E-01 + hartree potentials : 0.148461E-01 0.163144E-03 + ion-ion interaction : 0.118321E+01 0.130023E-01 + structure factors : 0.101762E+00 0.111827E-02 + phase factors : 0.638962E-04 0.702156E-06 + masking and packing : 0.409115E+00 0.449577E-02 + queue fft : 0.427841E+01 0.470154E-01 + queue fft (serial) : 0.230341E+01 0.253121E-01 + queue fft (message passing): 0.160758E+01 0.176657E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:10 2011 <<< + Line search: + step= 1.00 grad=-1.5D-03 hess= 2.4D-02 energy= -208.496363 mode=bracket + new step= 0.03 predicted energy= -208.518824 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987955091951 47.99999999999999 1.2044908049091418E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.413 0.712 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.812 beta= 98.243 gamma= 88.775 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252579 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085085928E+03 -0.15980E-04 0.95325E-03 + 20 -0.2085086205E+03 -0.22322E-06 0.68958E-06 + 30 -0.2085086210E+03 -0.84040E-08 0.10882E-07 + 40 -0.2085086210E+03 -0.87815E-09 0.56801E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086210E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420187083E+02 ( 0.50421E+00/electron) + hartree energy : 0.4606729743E+02 ( 0.95974E+00/electron) + exc-corr energy : -0.5250034862E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020240759E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474294972E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442246768E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256314403E+01 ( -0.67840E-01/electron) + V_Coul (planewave) : 0.9213459486E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788123006E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358410543E+00 + + orbital energies: + 0.7042722E+00 ( 19.164eV) + 0.6095892E+00 ( 16.588eV) + 0.5788902E+00 ( 15.753eV) + 0.5637427E+00 ( 15.340eV) + 0.5584048E+00 ( 15.195eV) + 0.5448449E+00 ( 14.826eV) + 0.5444299E+00 ( 14.815eV) + 0.5437668E+00 ( 14.797eV) + 0.5305351E+00 ( 14.437eV) + 0.5155232E+00 ( 14.028eV) + 0.5056297E+00 ( 13.759eV) + 0.4949253E+00 ( 13.468eV) + 0.4709150E+00 ( 12.814eV) + 0.4659783E+00 ( 12.680eV) + 0.4641296E+00 ( 12.630eV) + 0.4326627E+00 ( 11.773eV) + 0.4245988E+00 ( 11.554eV) + 0.4201050E+00 ( 11.432eV) + 0.4034759E+00 ( 10.979eV) + 0.3901324E+00 ( 10.616eV) + 0.3618739E+00 ( 9.847eV) + 0.3544644E+00 ( 9.646eV) + 0.3398943E+00 ( 9.249eV) + 0.3274268E+00 ( 8.910eV) + 0.3206203E+00 ( 8.725eV) + 0.3197794E+00 ( 8.702eV) + 0.3168776E+00 ( 8.623eV) + 0.3001677E+00 ( 8.168eV) + 0.2734441E+00 ( 7.441eV) + 0.2346826E+00 ( 6.386eV) + 0.2098438E+00 ( 5.710eV) + 0.2036536E+00 ( 5.542eV) + 0.1832715E+00 ( 4.987eV) + 0.1824569E+00 ( 4.965eV) + 0.1674457E+00 ( 4.556eV) + 0.1554050E+00 ( 4.229eV) + -0.5643886E-01 ( -1.536eV) + -0.9257802E-01 ( -2.519eV) + -0.1149565E+00 ( -3.128eV) + -0.1289969E+00 ( -3.510eV) + -0.1358783E+00 ( -3.697eV) + -0.1426303E+00 ( -3.881eV) + -0.1741257E+00 ( -4.738eV) + -0.2278156E+00 ( -6.199eV) + -0.2520304E+00 ( -6.858eV) + -0.2839493E+00 ( -7.727eV) + -0.3090724E+00 ( -8.410eV) + -0.3984516E+00 ( -10.843eV) + + Total PSPW energy : -0.2085086210E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306328E+01 + main loop : 0.141670E+02 + epilogue : 0.387890E-01 + total : 0.172690E+02 + cputime/step: 0.159179E+00 ( 89 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.111152E+00 0.124890E-02 + dot products : 0.291028E+01 0.326998E-01 + geodesic : 0.258934E+01 0.290938E-01 + ffm_dgemm : 0.466632E+00 0.524306E-02 + fmf_dgemm : 0.200259E+01 0.225010E-01 + m_diagonalize : 0.463316E-01 0.520580E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.313922E+00 0.352722E-02 + local pseudopotentials : 0.562906E-03 0.632479E-05 + non-local pseudopotentials : 0.373253E+01 0.419386E-01 + hartree potentials : 0.143650E-01 0.161404E-03 + ion-ion interaction : 0.118324E+01 0.132949E-01 + structure factors : 0.103266E+00 0.116029E-02 + phase factors : 0.650883E-04 0.731329E-06 + masking and packing : 0.401243E+00 0.450835E-02 + queue fft : 0.417792E+01 0.469429E-01 + queue fft (serial) : 0.224111E+01 0.251810E-01 + queue fft (message passing): 0.158209E+01 0.177762E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.824 beta= 98.240 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251388 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188116E+03 -0.23357E-06 0.17841E-04 + 20 -0.2085188121E+03 -0.51409E-08 0.92828E-08 + 30 -0.2085188121E+03 -0.74266E-09 0.21893E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188121E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419897150E+02 ( 0.50415E+00/electron) + hartree energy : 0.4607723053E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5250207626E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020220315E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474526290E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442558532E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268710574E+01 ( -0.68098E-01/electron) + V_Coul (planewave) : 0.9215446106E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788355470E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358864696E+00 + + orbital energies: + 0.7042561E+00 ( 19.164eV) + 0.6096943E+00 ( 16.591eV) + 0.5790279E+00 ( 15.756eV) + 0.5635112E+00 ( 15.334eV) + 0.5575709E+00 ( 15.172eV) + 0.5447697E+00 ( 14.824eV) + 0.5443112E+00 ( 14.812eV) + 0.5435169E+00 ( 14.790eV) + 0.5305407E+00 ( 14.437eV) + 0.5155565E+00 ( 14.029eV) + 0.5057297E+00 ( 13.762eV) + 0.4950599E+00 ( 13.471eV) + 0.4710636E+00 ( 12.818eV) + 0.4659614E+00 ( 12.680eV) + 0.4641453E+00 ( 12.630eV) + 0.4325515E+00 ( 11.770eV) + 0.4242483E+00 ( 11.544eV) + 0.4197243E+00 ( 11.421eV) + 0.4034229E+00 ( 10.978eV) + 0.3901158E+00 ( 10.616eV) + 0.3617521E+00 ( 9.844eV) + 0.3543051E+00 ( 9.641eV) + 0.3399384E+00 ( 9.250eV) + 0.3273281E+00 ( 8.907eV) + 0.3204294E+00 ( 8.719eV) + 0.3198036E+00 ( 8.702eV) + 0.3168886E+00 ( 8.623eV) + 0.3002033E+00 ( 8.169eV) + 0.2732637E+00 ( 7.436eV) + 0.2346804E+00 ( 6.386eV) + 0.2099039E+00 ( 5.712eV) + 0.2036936E+00 ( 5.543eV) + 0.1833177E+00 ( 4.988eV) + 0.1824957E+00 ( 4.966eV) + 0.1673857E+00 ( 4.555eV) + 0.1555259E+00 ( 4.232eV) + -0.5637200E-01 ( -1.534eV) + -0.9255397E-01 ( -2.519eV) + -0.1148703E+00 ( -3.126eV) + -0.1289202E+00 ( -3.508eV) + -0.1358048E+00 ( -3.695eV) + -0.1425562E+00 ( -3.879eV) + -0.1740558E+00 ( -4.736eV) + -0.2277691E+00 ( -6.198eV) + -0.2519678E+00 ( -6.856eV) + -0.2839322E+00 ( -7.726eV) + -0.3089971E+00 ( -8.408eV) + -0.3984079E+00 ( -10.841eV) + + Total PSPW energy : -0.2085188121E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304609E+01 + main loop : 0.984485E+01 + epilogue : 0.374629E-01 + total : 0.129284E+02 + cputime/step: 0.166862E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.738375E-01 0.125148E-02 + dot products : 0.215053E+01 0.364496E-01 + geodesic : 0.176504E+01 0.299159E-01 + ffm_dgemm : 0.314358E+00 0.532811E-02 + fmf_dgemm : 0.128260E+01 0.217389E-01 + m_diagonalize : 0.305679E-01 0.518100E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207898E+00 0.352369E-02 + local pseudopotentials : 0.561953E-03 0.952462E-05 + non-local pseudopotentials : 0.265165E+01 0.449432E-01 + hartree potentials : 0.938511E-02 0.159070E-03 + ion-ion interaction : 0.886993E+00 0.150338E-01 + structure factors : 0.745101E-01 0.126288E-02 + phase factors : 0.607967E-04 0.103045E-05 + masking and packing : 0.274048E+00 0.464488E-02 + queue fft : 0.279346E+01 0.473467E-01 + queue fft (serial) : 0.147672E+01 0.250291E-01 + queue fft (message passing): 0.107045E+01 0.181433E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:40 2011 <<< +warning: line search wanted E= -208.518824 found E= -208.508621 Backtracked to alpha= 0.01 + + -------- + Step 151 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95693021 5.49763577 3.04471540 + 2 Si 14.0000 4.35456427 6.31664626 6.57102389 + 3 Si 14.0000 1.96395043 9.99582867 3.33844355 + 4 Si 14.0000 3.34754404 1.81845336 6.27729574 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21097266 9.14329808 8.73340905 + 7 Mg 12.0000 4.10052182 2.67098395 0.88233025 + 8 O 8.0000 0.09869783 8.30235521 1.64440216 + 9 O 8.0000 5.21279665 3.51192682 7.97133714 + 10 O 8.0000 3.45433514 7.26791182 3.45178442 + 11 O 8.0000 1.85715934 4.54637021 6.16395487 + 12 O 8.0000 0.54334181 5.82765351 9.55255406 + 13 O 8.0000 4.76815266 5.98662852 0.06318523 + 14 O 8.0000 1.25867003 2.13113880 2.34732760 + 15 O 8.0000 4.05282444 9.68314323 7.26841170 + 16 O 8.0000 4.58629117 11.32221339 3.58616898 + 17 O 8.0000 0.72520331 0.49206864 6.02957032 + 18 O 8.0000 0.11322842 7.70044732 5.62581206 + 19 O 8.0000 5.19826605 4.11383470 3.98992724 + 20 H 1.0000 5.58143642 9.27207815 4.85980840 + 21 H 1.0000 -0.26994195 2.54220388 4.75593090 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.824 beta= 98.240 gamma= 88.776 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:40 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.824 beta= 98.240 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251388 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188121E+03 -0.32230E-09 0.30675E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188121E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419897140E+02 ( 0.50415E+00/electron) + hartree energy : 0.4607723044E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5250207628E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020220315E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474526290E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442558526E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268711166E+01 ( -0.68098E-01/electron) + V_Coul (planewave) : 0.9215446087E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788355472E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358864704E+00 + + orbital energies: + 0.7042561E+00 ( 19.164eV) + 0.6096943E+00 ( 16.591eV) + 0.5790279E+00 ( 15.756eV) + 0.5635112E+00 ( 15.334eV) + 0.5575710E+00 ( 15.172eV) + 0.5447698E+00 ( 14.824eV) + 0.5443112E+00 ( 14.812eV) + 0.5435169E+00 ( 14.790eV) + 0.5305407E+00 ( 14.437eV) + 0.5155565E+00 ( 14.029eV) + 0.5057297E+00 ( 13.762eV) + 0.4950599E+00 ( 13.471eV) + 0.4710636E+00 ( 12.818eV) + 0.4659614E+00 ( 12.680eV) + 0.4641453E+00 ( 12.630eV) + 0.4325514E+00 ( 11.770eV) + 0.4242483E+00 ( 11.544eV) + 0.4197243E+00 ( 11.421eV) + 0.4034229E+00 ( 10.978eV) + 0.3901158E+00 ( 10.616eV) + 0.3617521E+00 ( 9.844eV) + 0.3543051E+00 ( 9.641eV) + 0.3399384E+00 ( 9.250eV) + 0.3273281E+00 ( 8.907eV) + 0.3204294E+00 ( 8.719eV) + 0.3198036E+00 ( 8.702eV) + 0.3168886E+00 ( 8.623eV) + 0.3002033E+00 ( 8.169eV) + 0.2732637E+00 ( 7.436eV) + 0.2346804E+00 ( 6.386eV) + 0.2099039E+00 ( 5.712eV) + 0.2036936E+00 ( 5.543eV) + 0.1833177E+00 ( 4.988eV) + 0.1824957E+00 ( 4.966eV) + 0.1673857E+00 ( 4.555eV) + 0.1555259E+00 ( 4.232eV) + -0.5637200E-01 ( -1.534eV) + -0.9255394E-01 ( -2.519eV) + -0.1148703E+00 ( -3.126eV) + -0.1289202E+00 ( -3.508eV) + -0.1358048E+00 ( -3.695eV) + -0.1425562E+00 ( -3.879eV) + -0.1740558E+00 ( -4.736eV) + -0.2277691E+00 ( -6.198eV) + -0.2519678E+00 ( -6.856eV) + -0.2839322E+00 ( -7.726eV) + -0.3089970E+00 ( -8.408eV) + -0.3984079E+00 ( -10.841eV) + + Total PSPW energy : -0.2085188121E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00055 0.00171 -0.00056 ) + 2 Si ( 0.00055 -0.00171 0.00056 ) + 3 Si ( 0.00081 -0.00101 0.00004 ) + 4 Si ( -0.00081 0.00101 -0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00105 -0.00119 -0.00201 ) + 7 Mg ( 0.00105 0.00119 0.00201 ) + 8 O ( 0.00105 0.00154 -0.00183 ) + 9 O ( -0.00105 -0.00154 0.00183 ) + 10 O ( 0.00297 -0.00037 -0.00228 ) + 11 O ( -0.00297 0.00037 0.00228 ) + 12 O ( -0.00146 -0.00344 0.00325 ) + 13 O ( 0.00146 0.00344 -0.00325 ) + 14 O ( -0.00053 -0.00031 0.00019 ) + 15 O ( 0.00053 0.00031 -0.00019 ) + 16 O ( 0.00255 0.00151 -0.00466 ) + 17 O ( -0.00255 -0.00151 0.00466 ) + 18 O ( -0.00385 0.00085 0.00117 ) + 19 O ( 0.00385 -0.00085 -0.00117 ) + 20 H ( -0.00133 0.00011 -0.00018 ) + 21 H ( 0.00133 -0.00011 0.00018 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.146317E-01 + |F|/nion = 0.696749E-03 + max|Fatom|= 0.552434E-02 ( 0.284eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00013 -0.00265 0.00377 ) + ( -0.00722 0.00444 -0.01574 ) + ( 0.00506 -0.01377 -0.00155 ) + =================================================== + |S| = 0.23627E-01 + pressure = 0.101E-02 au + = 0.296E+00 Mbar + = 0.296E+02 GPa + = 0.292E+06 atm + + + dE/da = -0.00003 + dE/db = 0.00444 + dE/dc = -0.00322 + dE/dalpha = 0.15255 + dE/dbeta = -0.03414 + dE/dgamma = 0.05118 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223276E+00 + main loop : 0.563892E+01 + epilogue : 0.374780E-01 + total : 0.589967E+01 + cputime/step: 0.140973E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339329E-01 0.848323E-02 + dot products : 0.406333E+00 0.101583E+00 + geodesic : 0.464599E-01 0.116150E-01 + ffm_dgemm : 0.155289E-01 0.388223E-02 + fmf_dgemm : 0.422142E-01 0.105535E-01 + m_diagonalize : 0.247097E-02 0.617743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141060E-01 0.352651E-02 + local pseudopotentials : 0.434971E-02 0.108743E-02 + non-local pseudopotentials : 0.633562E+00 0.158390E+00 + hartree potentials : 0.690222E-03 0.172555E-03 + ion-ion interaction : 0.124287E+01 0.310716E+00 + structure factors : 0.318131E-01 0.795329E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.456154E-01 0.114039E-01 + queue fft : 0.192343E+00 0.480857E-01 + queue fft (serial) : 0.100542E+00 0.251354E-01 + queue fft (message passing): 0.745804E-01 0.186451E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 151 -208.51881213 -1.2D-05 0.15255 0.02575 0.00001 0.00007 11070.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971825942983 48.00000000000000 2.8174057016627785E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.431 0.793 9.606 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.012 0.573 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.331 beta= 98.342 gamma= 88.752 + omega= 707.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64300361 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084962894E+03 -0.16573E-04 0.93822E-03 + 20 -0.2084963182E+03 -0.23371E-06 0.75109E-06 + 30 -0.2084963187E+03 -0.81803E-08 0.11484E-07 + 40 -0.2084963188E+03 -0.95289E-09 0.52983E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084963188E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2425080029E+02 ( 0.50523E+00/electron) + hartree energy : 0.4602693710E+02 ( 0.95889E+00/electron) + exc-corr energy : -0.5251015126E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021035939E+03 ( -0.96240E+01/ion) + + kinetic (planewave) : 0.1474594628E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441144419E+03 ( -0.30024E+01/electron) + V_nl (planewave) : -0.3254531617E+01 ( -0.67803E-01/electron) + V_Coul (planewave) : 0.9205387419E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6789356319E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8355425970E+00 + + orbital energies: + 0.7043231E+00 ( 19.166eV) + 0.6105884E+00 ( 16.615eV) + 0.5792991E+00 ( 15.764eV) + 0.5647251E+00 ( 15.367eV) + 0.5603924E+00 ( 15.249eV) + 0.5457421E+00 ( 14.851eV) + 0.5456709E+00 ( 14.849eV) + 0.5448012E+00 ( 14.825eV) + 0.5315559E+00 ( 14.464eV) + 0.5166945E+00 ( 14.060eV) + 0.5059348E+00 ( 13.767eV) + 0.4944603E+00 ( 13.455eV) + 0.4710427E+00 ( 12.818eV) + 0.4663500E+00 ( 12.690eV) + 0.4644637E+00 ( 12.639eV) + 0.4330589E+00 ( 11.784eV) + 0.4256796E+00 ( 11.583eV) + 0.4216456E+00 ( 11.474eV) + 0.4035984E+00 ( 10.983eV) + 0.3909734E+00 ( 10.639eV) + 0.3622723E+00 ( 9.858eV) + 0.3541530E+00 ( 9.637eV) + 0.3402354E+00 ( 9.258eV) + 0.3287290E+00 ( 8.945eV) + 0.3202346E+00 ( 8.714eV) + 0.3197707E+00 ( 8.701eV) + 0.3178137E+00 ( 8.648eV) + 0.3000193E+00 ( 8.164eV) + 0.2739671E+00 ( 7.455eV) + 0.2352350E+00 ( 6.401eV) + 0.2101219E+00 ( 5.718eV) + 0.2038910E+00 ( 5.548eV) + 0.1836743E+00 ( 4.998eV) + 0.1834157E+00 ( 4.991eV) + 0.1675350E+00 ( 4.559eV) + 0.1557245E+00 ( 4.238eV) + -0.5581717E-01 ( -1.519eV) + -0.9132568E-01 ( -2.485eV) + -0.1142567E+00 ( -3.109eV) + -0.1284561E+00 ( -3.495eV) + -0.1355693E+00 ( -3.689eV) + -0.1430163E+00 ( -3.892eV) + -0.1743126E+00 ( -4.743eV) + -0.2275296E+00 ( -6.191eV) + -0.2518630E+00 ( -6.854eV) + -0.2836708E+00 ( -7.719eV) + -0.3083103E+00 ( -8.390eV) + -0.3982649E+00 ( -10.837eV) + + Total PSPW energy : -0.2084963188E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305757E+01 + main loop : 0.137445E+02 + epilogue : 0.381019E-01 + total : 0.168402E+02 + cputime/step: 0.152717E+00 ( 90 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.111056E+00 0.123395E-02 + dot products : 0.265242E+01 0.294713E-01 + geodesic : 0.250922E+01 0.278803E-01 + ffm_dgemm : 0.457226E+00 0.508029E-02 + fmf_dgemm : 0.196024E+01 0.217805E-01 + m_diagonalize : 0.459564E-01 0.510626E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.316996E+00 0.352218E-02 + local pseudopotentials : 0.564098E-03 0.626776E-05 + non-local pseudopotentials : 0.350262E+01 0.389181E-01 + hartree potentials : 0.143576E-01 0.159529E-03 + ion-ion interaction : 0.118322E+01 0.131469E-01 + structure factors : 0.997744E-01 0.110860E-02 + phase factors : 0.598431E-04 0.664923E-06 + masking and packing : 0.393054E+00 0.436727E-02 + queue fft : 0.415134E+01 0.461260E-01 + queue fft (serial) : 0.226318E+01 0.251465E-01 + queue fft (message passing): 0.153683E+01 0.170759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:03 2011 <<< + Line search: + step= 1.00 grad=-1.5D-03 hess= 2.4D-02 energy= -208.496319 mode=bracket + new step= 0.03 predicted energy= -208.518834 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987967245885 47.99999999999999 1.2032754115409716E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.413 0.712 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.809 beta= 98.243 gamma= 88.775 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252813 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086004E+03 -0.15027E-04 0.92374E-03 + 20 -0.2085086266E+03 -0.20919E-06 0.66759E-06 + 30 -0.2085086270E+03 -0.73713E-08 0.10344E-07 + 40 -0.2085086270E+03 -0.75241E-09 0.48665E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086270E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420207696E+02 ( 0.50421E+00/electron) + hartree energy : 0.4606715073E+02 ( 0.95973E+00/electron) + exc-corr energy : -0.5250039873E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020244483E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474297610E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1442243075E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256384212E+01 ( -0.67841E-01/electron) + V_Coul (planewave) : 0.9213430146E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788129379E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358399499E+00 + + orbital energies: + 0.7042723E+00 ( 19.164eV) + 0.6095976E+00 ( 16.588eV) + 0.5788914E+00 ( 15.753eV) + 0.5637448E+00 ( 15.340eV) + 0.5584054E+00 ( 15.195eV) + 0.5448488E+00 ( 14.826eV) + 0.5444313E+00 ( 14.815eV) + 0.5437749E+00 ( 14.797eV) + 0.5305398E+00 ( 14.437eV) + 0.5155295E+00 ( 14.028eV) + 0.5056313E+00 ( 13.759eV) + 0.4949238E+00 ( 13.468eV) + 0.4709174E+00 ( 12.814eV) + 0.4659780E+00 ( 12.680eV) + 0.4641333E+00 ( 12.630eV) + 0.4326636E+00 ( 11.773eV) + 0.4246022E+00 ( 11.554eV) + 0.4201101E+00 ( 11.432eV) + 0.4034746E+00 ( 10.979eV) + 0.3901374E+00 ( 10.616eV) + 0.3618741E+00 ( 9.847eV) + 0.3544609E+00 ( 9.645eV) + 0.3398950E+00 ( 9.249eV) + 0.3274319E+00 ( 8.910eV) + 0.3206172E+00 ( 8.725eV) + 0.3197785E+00 ( 8.702eV) + 0.3168830E+00 ( 8.623eV) + 0.3001670E+00 ( 8.168eV) + 0.2734432E+00 ( 7.441eV) + 0.2346852E+00 ( 6.386eV) + 0.2098466E+00 ( 5.710eV) + 0.2036545E+00 ( 5.542eV) + 0.1832749E+00 ( 4.987eV) + 0.1824627E+00 ( 4.965eV) + 0.1674459E+00 ( 4.556eV) + 0.1554067E+00 ( 4.229eV) + -0.5643497E-01 ( -1.536eV) + -0.9256961E-01 ( -2.519eV) + -0.1149517E+00 ( -3.128eV) + -0.1289936E+00 ( -3.510eV) + -0.1358764E+00 ( -3.697eV) + -0.1426325E+00 ( -3.881eV) + -0.1741276E+00 ( -4.738eV) + -0.2278159E+00 ( -6.199eV) + -0.2520290E+00 ( -6.858eV) + -0.2839467E+00 ( -7.727eV) + -0.3090684E+00 ( -8.410eV) + -0.3984503E+00 ( -10.842eV) + + Total PSPW energy : -0.2085086270E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305843E+01 + main loop : 0.136258E+02 + epilogue : 0.369699E-01 + total : 0.167212E+02 + cputime/step: 0.154839E+00 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.108332E+00 0.123105E-02 + dot products : 0.265496E+01 0.301700E-01 + geodesic : 0.254590E+01 0.289307E-01 + ffm_dgemm : 0.461228E+00 0.524123E-02 + fmf_dgemm : 0.197471E+01 0.224398E-01 + m_diagonalize : 0.459602E-01 0.522275E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.310721E+00 0.353092E-02 + local pseudopotentials : 0.576019E-03 0.654567E-05 + non-local pseudopotentials : 0.342383E+01 0.389071E-01 + hartree potentials : 0.139644E-01 0.158687E-03 + ion-ion interaction : 0.118349E+01 0.134487E-01 + structure factors : 0.100454E+00 0.114152E-02 + phase factors : 0.638962E-04 0.726093E-06 + masking and packing : 0.385477E+00 0.438042E-02 + queue fft : 0.406441E+01 0.461865E-01 + queue fft (serial) : 0.220305E+01 0.250347E-01 + queue fft (message passing): 0.151521E+01 0.172183E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.821 beta= 98.241 gamma= 88.775 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251744 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188226E+03 -0.23069E-06 0.17799E-04 + 20 -0.2085188231E+03 -0.49635E-08 0.90914E-08 + 30 -0.2085188231E+03 -0.86609E-09 0.21460E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188231E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419931173E+02 ( 0.50415E+00/electron) + hartree energy : 0.4607700320E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5250216845E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020226354E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474531075E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442552843E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268845650E+01 ( -0.68101E-01/electron) + V_Coul (planewave) : 0.9215400641E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788367218E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358846949E+00 + + orbital energies: + 0.7042564E+00 ( 19.164eV) + 0.6097042E+00 ( 16.591eV) + 0.5790296E+00 ( 15.756eV) + 0.5635145E+00 ( 15.334eV) + 0.5575749E+00 ( 15.173eV) + 0.5447772E+00 ( 14.824eV) + 0.5443135E+00 ( 14.812eV) + 0.5435289E+00 ( 14.790eV) + 0.5305493E+00 ( 14.437eV) + 0.5155655E+00 ( 14.029eV) + 0.5057327E+00 ( 13.762eV) + 0.4950586E+00 ( 13.471eV) + 0.4710661E+00 ( 12.818eV) + 0.4659623E+00 ( 12.680eV) + 0.4641491E+00 ( 12.630eV) + 0.4325538E+00 ( 11.770eV) + 0.4242537E+00 ( 11.545eV) + 0.4197324E+00 ( 11.422eV) + 0.4034227E+00 ( 10.978eV) + 0.3901227E+00 ( 10.616eV) + 0.3617540E+00 ( 9.844eV) + 0.3543004E+00 ( 9.641eV) + 0.3399414E+00 ( 9.250eV) + 0.3273373E+00 ( 8.907eV) + 0.3204251E+00 ( 8.719eV) + 0.3198038E+00 ( 8.702eV) + 0.3168963E+00 ( 8.623eV) + 0.3002025E+00 ( 8.169eV) + 0.2732655E+00 ( 7.436eV) + 0.2346847E+00 ( 6.386eV) + 0.2099071E+00 ( 5.712eV) + 0.2036955E+00 ( 5.543eV) + 0.1833221E+00 ( 4.988eV) + 0.1825035E+00 ( 4.966eV) + 0.1673856E+00 ( 4.555eV) + 0.1555281E+00 ( 4.232eV) + -0.5636660E-01 ( -1.534eV) + -0.9254270E-01 ( -2.518eV) + -0.1148642E+00 ( -3.126eV) + -0.1289148E+00 ( -3.508eV) + -0.1358019E+00 ( -3.695eV) + -0.1425584E+00 ( -3.879eV) + -0.1740570E+00 ( -4.736eV) + -0.2277664E+00 ( -6.198eV) + -0.2519659E+00 ( -6.856eV) + -0.2839298E+00 ( -7.726eV) + -0.3089912E+00 ( -8.408eV) + -0.3984062E+00 ( -10.841eV) + + Total PSPW energy : -0.2085188231E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304824E+01 + main loop : 0.976116E+01 + epilogue : 0.386930E-01 + total : 0.128481E+02 + cputime/step: 0.160019E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.767550E-01 0.125828E-02 + dot products : 0.199694E+01 0.327368E-01 + geodesic : 0.176624E+01 0.289548E-01 + ffm_dgemm : 0.313154E+00 0.513368E-02 + fmf_dgemm : 0.128827E+01 0.211192E-01 + m_diagonalize : 0.308897E-01 0.506389E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214924E+00 0.352335E-02 + local pseudopotentials : 0.580072E-03 0.950938E-05 + non-local pseudopotentials : 0.252068E+01 0.413226E-01 + hartree potentials : 0.957918E-02 0.157036E-03 + ion-ion interaction : 0.887143E+00 0.145433E-01 + structure factors : 0.740364E-01 0.121371E-02 + phase factors : 0.622272E-04 0.102012E-05 + masking and packing : 0.273837E+00 0.448914E-02 + queue fft : 0.283741E+01 0.465149E-01 + queue fft (serial) : 0.152132E+01 0.249396E-01 + queue fft (message passing): 0.106676E+01 0.174879E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:33 2011 <<< +warning: line search wanted E= -208.518834 found E= -208.508627 Backtracked to alpha= 0.01 + + -------- + Step 152 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95688534 5.49784610 3.04469672 + 2 Si 14.0000 4.35446307 6.31708159 6.57097457 + 3 Si 14.0000 1.96390331 9.99604211 3.33842182 + 4 Si 14.0000 3.34744510 1.81888558 6.27724947 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21083008 9.14386528 8.73333649 + 7 Mg 12.0000 4.10051833 2.67106241 0.88233480 + 8 O 8.0000 0.09867904 8.30244899 1.64439965 + 9 O 8.0000 5.21266937 3.51247871 7.97127164 + 10 O 8.0000 3.45428364 7.26814582 3.45175174 + 11 O 8.0000 1.85706477 4.54678187 6.16391955 + 12 O 8.0000 0.54319414 5.82828439 9.55247898 + 13 O 8.0000 4.76815427 5.98664330 0.06319231 + 14 O 8.0000 1.25863471 2.13129946 2.34731769 + 15 O 8.0000 4.05271370 9.68362824 7.26835360 + 16 O 8.0000 4.58623764 11.32245941 3.58613406 + 17 O 8.0000 0.72511077 0.49246828 6.02953723 + 18 O 8.0000 0.11312926 7.70080659 5.62579616 + 19 O 8.0000 5.19821915 4.11412110 3.98987512 + 20 H 1.0000 5.58134726 9.27242724 4.85977485 + 21 H 1.0000 -0.26999885 2.54250045 4.75589644 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.821 beta= 98.241 gamma= 88.775 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:33 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.821 beta= 98.241 gamma= 88.775 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251744 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188231E+03 -0.32756E-09 0.31236E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188231E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419931164E+02 ( 0.50415E+00/electron) + hartree energy : 0.4607700312E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5250216847E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020226354E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474531076E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442552837E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268846236E+01 ( -0.68101E-01/electron) + V_Coul (planewave) : 0.9215400624E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788367221E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358846956E+00 + + orbital energies: + 0.7042564E+00 ( 19.164eV) + 0.6097042E+00 ( 16.591eV) + 0.5790296E+00 ( 15.756eV) + 0.5635145E+00 ( 15.334eV) + 0.5575749E+00 ( 15.173eV) + 0.5447772E+00 ( 14.824eV) + 0.5443135E+00 ( 14.812eV) + 0.5435289E+00 ( 14.790eV) + 0.5305493E+00 ( 14.437eV) + 0.5155655E+00 ( 14.029eV) + 0.5057327E+00 ( 13.762eV) + 0.4950586E+00 ( 13.471eV) + 0.4710661E+00 ( 12.818eV) + 0.4659623E+00 ( 12.680eV) + 0.4641491E+00 ( 12.630eV) + 0.4325538E+00 ( 11.770eV) + 0.4242537E+00 ( 11.545eV) + 0.4197324E+00 ( 11.422eV) + 0.4034227E+00 ( 10.978eV) + 0.3901227E+00 ( 10.616eV) + 0.3617540E+00 ( 9.844eV) + 0.3543004E+00 ( 9.641eV) + 0.3399414E+00 ( 9.250eV) + 0.3273373E+00 ( 8.907eV) + 0.3204251E+00 ( 8.719eV) + 0.3198038E+00 ( 8.702eV) + 0.3168963E+00 ( 8.623eV) + 0.3002025E+00 ( 8.169eV) + 0.2732655E+00 ( 7.436eV) + 0.2346847E+00 ( 6.386eV) + 0.2099071E+00 ( 5.712eV) + 0.2036955E+00 ( 5.543eV) + 0.1833221E+00 ( 4.988eV) + 0.1825035E+00 ( 4.966eV) + 0.1673856E+00 ( 4.555eV) + 0.1555281E+00 ( 4.232eV) + -0.5636659E-01 ( -1.534eV) + -0.9254267E-01 ( -2.518eV) + -0.1148642E+00 ( -3.126eV) + -0.1289147E+00 ( -3.508eV) + -0.1358019E+00 ( -3.695eV) + -0.1425584E+00 ( -3.879eV) + -0.1740571E+00 ( -4.736eV) + -0.2277664E+00 ( -6.198eV) + -0.2519659E+00 ( -6.856eV) + -0.2839298E+00 ( -7.726eV) + -0.3089912E+00 ( -8.408eV) + -0.3984062E+00 ( -10.841eV) + + Total PSPW energy : -0.2085188231E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00054 0.00171 -0.00056 ) + 2 Si ( 0.00054 -0.00171 0.00056 ) + 3 Si ( 0.00081 -0.00101 0.00007 ) + 4 Si ( -0.00081 0.00101 -0.00007 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00105 -0.00118 -0.00200 ) + 7 Mg ( 0.00105 0.00118 0.00200 ) + 8 O ( 0.00104 0.00154 -0.00184 ) + 9 O ( -0.00104 -0.00154 0.00184 ) + 10 O ( 0.00297 -0.00037 -0.00229 ) + 11 O ( -0.00297 0.00037 0.00229 ) + 12 O ( -0.00146 -0.00343 0.00326 ) + 13 O ( 0.00146 0.00343 -0.00326 ) + 14 O ( -0.00054 -0.00031 0.00018 ) + 15 O ( 0.00054 0.00031 -0.00018 ) + 16 O ( 0.00255 0.00150 -0.00466 ) + 17 O ( -0.00255 -0.00150 0.00466 ) + 18 O ( -0.00384 0.00087 0.00116 ) + 19 O ( 0.00384 -0.00087 -0.00116 ) + 20 H ( -0.00133 0.00012 -0.00019 ) + 21 H ( 0.00133 -0.00012 0.00019 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.146155E-01 + |F|/nion = 0.695977E-03 + max|Fatom|= 0.551577E-02 ( 0.284eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00012 -0.00263 0.00374 ) + ( -0.00718 0.00440 -0.01562 ) + ( 0.00501 -0.01367 -0.00158 ) + =================================================== + |S| = 0.23455E-01 + pressure = 0.983E-03 au + = 0.289E+00 Mbar + = 0.289E+02 GPa + = 0.285E+06 atm + + + dE/da = -0.00003 + dE/db = 0.00440 + dE/dc = -0.00323 + dE/dalpha = 0.15141 + dE/dbeta = -0.03380 + dE/dgamma = 0.05086 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225622E+00 + main loop : 0.559110E+01 + epilogue : 0.381300E-01 + total : 0.585485E+01 + cputime/step: 0.139778E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.333574E-01 0.833935E-02 + dot products : 0.349537E+00 0.873842E-01 + geodesic : 0.450761E-01 0.112690E-01 + ffm_dgemm : 0.137849E-01 0.344622E-02 + fmf_dgemm : 0.410304E-01 0.102576E-01 + m_diagonalize : 0.242877E-02 0.607193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141952E-01 0.354880E-02 + local pseudopotentials : 0.442767E-02 0.110692E-02 + non-local pseudopotentials : 0.568809E+00 0.142202E+00 + hartree potentials : 0.676155E-03 0.169039E-03 + ion-ion interaction : 0.125107E+01 0.312767E+00 + structure factors : 0.315716E-01 0.789291E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.458708E-01 0.114677E-01 + queue fft : 0.190966E+00 0.477415E-01 + queue fft (serial) : 0.101246E+00 0.253115E-01 + queue fft (message passing): 0.727708E-01 0.181927E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 152 -208.51882312 -1.1D-05 0.15141 0.02563 0.00001 0.00007 11123.2 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971836202194 48.00000000000001 2.8163797806257662E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.147 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.431 0.794 9.606 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.012 0.573 -0.049 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.327 beta= 98.339 gamma= 88.752 + omega= 707.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1617 waves 1617 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64300682 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2084962917E+03 -0.16562E-04 0.93747E-03 + 20 -0.2084963206E+03 -0.23304E-06 0.75146E-06 + 30 -0.2084963211E+03 -0.80625E-08 0.11489E-07 + 40 -0.2084963211E+03 -0.80743E-09 0.52513E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2084963211E+03 ( -0.99284E+01/ion) + total orbital energy: 0.2425071857E+02 ( 0.50522E+00/electron) + hartree energy : 0.4602708162E+02 ( 0.95890E+00/electron) + exc-corr energy : -0.5251013056E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2021033635E+03 ( -0.96240E+01/ion) + + kinetic (planewave) : 0.1474594089E+03 ( 0.30721E+01/electron) + V_local (planewave) : -0.1441147801E+03 ( -0.30024E+01/electron) + V_nl (planewave) : -0.3254537541E+01 ( -0.67803E-01/electron) + V_Coul (planewave) : 0.9205416324E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6789353596E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8355430911E+00 + + orbital energies: + 0.7043110E+00 ( 19.165eV) + 0.6105942E+00 ( 16.615eV) + 0.5793001E+00 ( 15.764eV) + 0.5647278E+00 ( 15.367eV) + 0.5603894E+00 ( 15.249eV) + 0.5457463E+00 ( 14.851eV) + 0.5456850E+00 ( 14.849eV) + 0.5447951E+00 ( 14.825eV) + 0.5315505E+00 ( 14.464eV) + 0.5166956E+00 ( 14.060eV) + 0.5059312E+00 ( 13.767eV) + 0.4944517E+00 ( 13.455eV) + 0.4710485E+00 ( 12.818eV) + 0.4663505E+00 ( 12.690eV) + 0.4644601E+00 ( 12.639eV) + 0.4330637E+00 ( 11.784eV) + 0.4256761E+00 ( 11.583eV) + 0.4216492E+00 ( 11.474eV) + 0.4035830E+00 ( 10.982eV) + 0.3909838E+00 ( 10.639eV) + 0.3622656E+00 ( 9.858eV) + 0.3541469E+00 ( 9.637eV) + 0.3402242E+00 ( 9.258eV) + 0.3287275E+00 ( 8.945eV) + 0.3202274E+00 ( 8.714eV) + 0.3197649E+00 ( 8.701eV) + 0.3178125E+00 ( 8.648eV) + 0.3000129E+00 ( 8.164eV) + 0.2739560E+00 ( 7.455eV) + 0.2352385E+00 ( 6.401eV) + 0.2101243E+00 ( 5.718eV) + 0.2038949E+00 ( 5.548eV) + 0.1836708E+00 ( 4.998eV) + 0.1834186E+00 ( 4.991eV) + 0.1675393E+00 ( 4.559eV) + 0.1557300E+00 ( 4.238eV) + -0.5581506E-01 ( -1.519eV) + -0.9131479E-01 ( -2.485eV) + -0.1142483E+00 ( -3.109eV) + -0.1284691E+00 ( -3.496eV) + -0.1355680E+00 ( -3.689eV) + -0.1430246E+00 ( -3.892eV) + -0.1743144E+00 ( -4.743eV) + -0.2275342E+00 ( -6.192eV) + -0.2518657E+00 ( -6.854eV) + -0.2836668E+00 ( -7.719eV) + -0.3083049E+00 ( -8.389eV) + -0.3982621E+00 ( -10.837eV) + + Total PSPW energy : -0.2084963211E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307691E+01 + main loop : 0.140395E+02 + epilogue : 0.362229E-01 + total : 0.171526E+02 + cputime/step: 0.155995E+00 ( 90 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.112254E+00 0.124727E-02 + dot products : 0.275035E+01 0.305594E-01 + geodesic : 0.255642E+01 0.284047E-01 + ffm_dgemm : 0.462579E+00 0.513977E-02 + fmf_dgemm : 0.199471E+01 0.221634E-01 + m_diagonalize : 0.465310E-01 0.517011E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.318747E+00 0.354163E-02 + local pseudopotentials : 0.587940E-03 0.653267E-05 + non-local pseudopotentials : 0.361194E+01 0.401326E-01 + hartree potentials : 0.148306E-01 0.164784E-03 + ion-ion interaction : 0.119171E+01 0.132412E-01 + structure factors : 0.101715E+00 0.113016E-02 + phase factors : 0.638962E-04 0.709958E-06 + masking and packing : 0.396093E+00 0.440103E-02 + queue fft : 0.420839E+01 0.467598E-01 + queue fft (serial) : 0.227607E+01 0.252896E-01 + queue fft (message passing): 0.157020E+01 0.174467E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:56 2011 <<< + Line search: + step= 1.00 grad=-1.4D-03 hess= 2.4D-02 energy= -208.496321 mode=bracket + new step= 0.03 predicted energy= -208.518845 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987966271652 48.00000000000001 1.2033728348370687E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.413 0.713 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.806 beta= 98.244 gamma= 88.775 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64253157 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086106E+03 -0.15024E-04 0.92353E-03 + 20 -0.2085086367E+03 -0.20875E-06 0.66861E-06 + 30 -0.2085086372E+03 -0.71518E-08 0.10363E-07 + 40 -0.2085086372E+03 -0.74526E-09 0.48283E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086372E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420239477E+02 ( 0.50422E+00/electron) + hartree energy : 0.4606694221E+02 ( 0.95973E+00/electron) + exc-corr energy : -0.5250048479E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020250084E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474302085E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1442237834E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256511311E+01 ( -0.67844E-01/electron) + V_Coul (planewave) : 0.9213388441E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788140344E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358382925E+00 + + orbital energies: + 0.7042722E+00 ( 19.164eV) + 0.6096071E+00 ( 16.588eV) + 0.5788931E+00 ( 15.753eV) + 0.5637482E+00 ( 15.340eV) + 0.5584093E+00 ( 15.195eV) + 0.5448546E+00 ( 14.826eV) + 0.5444344E+00 ( 14.815eV) + 0.5437865E+00 ( 14.797eV) + 0.5305477E+00 ( 14.437eV) + 0.5155379E+00 ( 14.029eV) + 0.5056339E+00 ( 13.759eV) + 0.4949223E+00 ( 13.468eV) + 0.4709199E+00 ( 12.814eV) + 0.4659789E+00 ( 12.680eV) + 0.4641369E+00 ( 12.630eV) + 0.4326659E+00 ( 11.774eV) + 0.4246072E+00 ( 11.554eV) + 0.4201178E+00 ( 11.432eV) + 0.4034739E+00 ( 10.979eV) + 0.3901441E+00 ( 10.616eV) + 0.3618757E+00 ( 9.847eV) + 0.3544564E+00 ( 9.645eV) + 0.3398975E+00 ( 9.249eV) + 0.3274406E+00 ( 8.910eV) + 0.3206130E+00 ( 8.724eV) + 0.3197783E+00 ( 8.702eV) + 0.3168903E+00 ( 8.623eV) + 0.3001660E+00 ( 8.168eV) + 0.2734445E+00 ( 7.441eV) + 0.2346894E+00 ( 6.386eV) + 0.2098497E+00 ( 5.710eV) + 0.2036565E+00 ( 5.542eV) + 0.1832790E+00 ( 4.987eV) + 0.1824701E+00 ( 4.965eV) + 0.1674459E+00 ( 4.556eV) + 0.1554091E+00 ( 4.229eV) + -0.5642983E-01 ( -1.536eV) + -0.9255870E-01 ( -2.519eV) + -0.1149457E+00 ( -3.128eV) + -0.1289889E+00 ( -3.510eV) + -0.1358736E+00 ( -3.697eV) + -0.1426348E+00 ( -3.881eV) + -0.1741288E+00 ( -4.738eV) + -0.2278135E+00 ( -6.199eV) + -0.2520273E+00 ( -6.858eV) + -0.2839443E+00 ( -7.727eV) + -0.3090627E+00 ( -8.410eV) + -0.3984486E+00 ( -10.842eV) + + Total PSPW energy : -0.2085086372E+03 === Spin Contamination === @@ -252500,115 +223944,39 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au cputime in seconds prologue : 0.307611E+01 - main loop : 0.954106E+01 - epilogue : 0.363140E-01 - total : 0.126535E+02 - cputime/step: 0.151445E+00 ( 63 evalulations, 28 linesearches) + main loop : 0.137292E+02 + epilogue : 0.386901E-01 + total : 0.168440E+02 + cputime/step: 0.156014E+00 ( 88 evalulations, 39 linesearches) Time spent doing total step - FFTs : 0.777457E-01 0.123406E-02 - dot products : 0.176066E+01 0.279470E-01 - geodesic : 0.187661E+01 0.297875E-01 - ffm_dgemm : 0.342955E+00 0.544374E-02 - fmf_dgemm : 0.139341E+01 0.221176E-01 - m_diagonalize : 0.335779E-01 0.532983E-03 + FFTs : 0.110668E+00 0.125760E-02 + dot products : 0.264669E+01 0.300760E-01 + geodesic : 0.255744E+01 0.290618E-01 + ffm_dgemm : 0.466645E+00 0.530278E-02 + fmf_dgemm : 0.200040E+01 0.227318E-01 + m_diagonalize : 0.461164E-01 0.524049E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223542E+00 0.354828E-02 - local pseudopotentials : 0.612020E-03 0.971461E-05 - non-local pseudopotentials : 0.217958E+01 0.345965E-01 - hartree potentials : 0.862432E-02 0.136894E-03 - ion-ion interaction : 0.886237E+00 0.140673E-01 - structure factors : 0.684981E-01 0.108727E-02 - phase factors : 0.619888E-04 0.983950E-06 - masking and packing : 0.330582E+00 0.524733E-02 - queue fft : 0.298940E+01 0.474508E-01 - queue fft (serial) : 0.162689E+01 0.258237E-01 - queue fft (message passing): 0.113712E+01 0.180495E-01 + exchange correlation : 0.312394E+00 0.354993E-02 + local pseudopotentials : 0.558853E-03 0.635060E-05 + non-local pseudopotentials : 0.341693E+01 0.388287E-01 + hartree potentials : 0.141180E-01 0.160431E-03 + ion-ion interaction : 0.119279E+01 0.135545E-01 + structure factors : 0.100248E+00 0.113918E-02 + phase factors : 0.669956E-04 0.761314E-06 + masking and packing : 0.395148E+00 0.449031E-02 + queue fft : 0.412122E+01 0.468320E-01 + queue fft (serial) : 0.223141E+01 0.253570E-01 + queue fft (message passing): 0.154188E+01 0.175213E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:52:40 2011 <<< -warning: line search wanted E= -208.500723 found E= -208.498901 Backtracked to alpha= 0.02 - - -------- - Step 199 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.86205851 5.54742520 2.99300966 - 2 Si 14.0000 4.21432482 6.49162693 6.57095590 - 3 Si 14.0000 1.81957864 9.89219285 3.60876744 - 4 Si 14.0000 3.25680470 2.14685928 5.95519811 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.09073993 9.42792989 8.81664808 - 7 Mg 12.0000 3.98564340 2.61112224 0.74731747 - 8 O 8.0000 0.08812858 8.39242045 1.61431165 - 9 O 8.0000 4.98825475 3.64663168 7.94965390 - 10 O 8.0000 3.46494954 7.26430464 3.31226360 - 11 O 8.0000 1.61143379 4.77474750 6.25170195 - 12 O 8.0000 0.30031941 6.06327901 9.47574377 - 13 O 8.0000 4.77606392 5.97577312 0.08822178 - 14 O 8.0000 1.20343209 2.33137976 2.42726230 - 15 O 8.0000 3.87295124 9.70767237 7.13670326 - 16 O 8.0000 4.42902995 11.40291904 3.42709331 - 17 O 8.0000 0.64735338 0.63613309 6.13687224 - 18 O 8.0000 0.03075036 7.89523822 5.52856763 - 19 O 8.0000 5.04563297 4.14381391 4.03539793 - 20 H 1.0000 5.33032341 9.45198127 4.83197274 - 21 H 1.0000 -0.25394007 2.58707087 4.73199282 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.692 0.085 0.000 > - a2=< 0.000 11.028 0.000 > - a3=< -1.615 0.926 9.564 > - a= 6.692 b= 11.028 c= 9.744 - alpha= 84.549 beta= 99.473 gamma= 89.269 - omega= 705.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.000 0.159 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - + >>> JOB COMPLETED AT Thu Apr 7 10:14:13 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -252624,7 +223992,833 @@ warning: line search wanted E= -208.500723 found E= -208.498901 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:14:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.817 beta= 98.242 gamma= 88.775 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252097 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086055E+03 -0.65730E-08 0.48665E-06 + 20 -0.2085086055E+03 -0.70732E-09 0.19604E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086055E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420140660E+02 ( 0.50420E+00/electron) + hartree energy : 0.4606762846E+02 ( 0.95974E+00/electron) + exc-corr energy : -0.5250021393E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020232283E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474288042E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442254840E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256111914E+01 ( -0.67836E-01/electron) + V_Coul (planewave) : 0.9213525692E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788105857E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358434314E+00 + + orbital energies: + 0.7042709E+00 ( 19.164eV) + 0.6095780E+00 ( 16.588eV) + 0.5788880E+00 ( 15.752eV) + 0.5637378E+00 ( 15.340eV) + 0.5583971E+00 ( 15.195eV) + 0.5448370E+00 ( 14.826eV) + 0.5444240E+00 ( 14.815eV) + 0.5437510E+00 ( 14.796eV) + 0.5305222E+00 ( 14.436eV) + 0.5155118E+00 ( 14.028eV) + 0.5056254E+00 ( 13.759eV) + 0.4949271E+00 ( 13.468eV) + 0.4709129E+00 ( 12.814eV) + 0.4659764E+00 ( 12.680eV) + 0.4641257E+00 ( 12.630eV) + 0.4326594E+00 ( 11.773eV) + 0.4245919E+00 ( 11.554eV) + 0.4200938E+00 ( 11.431eV) + 0.4034747E+00 ( 10.979eV) + 0.3901234E+00 ( 10.616eV) + 0.3618705E+00 ( 9.847eV) + 0.3544704E+00 ( 9.646eV) + 0.3398891E+00 ( 9.249eV) + 0.3274136E+00 ( 8.909eV) + 0.3206259E+00 ( 8.725eV) + 0.3197786E+00 ( 8.702eV) + 0.3168675E+00 ( 8.622eV) + 0.3001686E+00 ( 8.168eV) + 0.2734397E+00 ( 7.441eV) + 0.2346770E+00 ( 6.386eV) + 0.2098403E+00 ( 5.710eV) + 0.2036511E+00 ( 5.542eV) + 0.1832663E+00 ( 4.987eV) + 0.1824476E+00 ( 4.965eV) + 0.1674461E+00 ( 4.556eV) + 0.1554017E+00 ( 4.229eV) + -0.5644669E-01 ( -1.536eV) + -0.9259215E-01 ( -2.520eV) + -0.1149634E+00 ( -3.128eV) + -0.1290044E+00 ( -3.510eV) + -0.1358817E+00 ( -3.698eV) + -0.1426279E+00 ( -3.881eV) + -0.1741244E+00 ( -4.738eV) + -0.2278210E+00 ( -6.199eV) + -0.2520326E+00 ( -6.858eV) + -0.2839509E+00 ( -7.727eV) + -0.3090809E+00 ( -8.411eV) + -0.3984534E+00 ( -10.843eV) + + Total PSPW energy : -0.2085086055E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306911E+01 + main loop : 0.584740E+01 + epilogue : 0.369840E-01 + total : 0.895349E+01 + cputime/step: 0.167069E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.453515E-01 0.129576E-02 + dot products : 0.116574E+01 0.333068E-01 + geodesic : 0.100736E+01 0.287817E-01 + ffm_dgemm : 0.180727E+00 0.516364E-02 + fmf_dgemm : 0.776581E+00 0.221880E-01 + m_diagonalize : 0.188732E-01 0.539235E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123985E+00 0.354243E-02 + local pseudopotentials : 0.561953E-03 0.160558E-04 + non-local pseudopotentials : 0.155201E+01 0.443432E-01 + hartree potentials : 0.584078E-02 0.166879E-03 + ion-ion interaction : 0.594899E+00 0.169971E-01 + structure factors : 0.471094E-01 0.134598E-02 + phase factors : 0.629425E-04 0.179836E-05 + masking and packing : 0.162851E+00 0.465287E-02 + queue fft : 0.164137E+01 0.468964E-01 + queue fft (serial) : 0.880958E+00 0.251702E-01 + queue fft (message passing): 0.619197E+00 0.176913E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.710 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.824 beta= 98.240 gamma= 88.776 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1620 waves 1620 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251391 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085188117E+03 -0.22457E-06 0.17818E-04 + 20 -0.2085188122E+03 -0.48999E-08 0.88266E-08 + 30 -0.2085188122E+03 -0.72303E-09 0.21123E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085188122E+03 ( -0.99295E+01/ion) + total orbital energy: 0.2419897762E+02 ( 0.50415E+00/electron) + hartree energy : 0.4607722604E+02 ( 0.95994E+00/electron) + exc-corr energy : -0.5250207790E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020220427E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474526372E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442558420E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3268712948E+01 ( -0.68098E-01/electron) + V_Coul (planewave) : 0.9215445207E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6788355679E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358864373E+00 + + orbital energies: + 0.7042562E+00 ( 19.164eV) + 0.6096944E+00 ( 16.591eV) + 0.5790279E+00 ( 15.756eV) + 0.5635112E+00 ( 15.334eV) + 0.5575711E+00 ( 15.172eV) + 0.5447699E+00 ( 14.824eV) + 0.5443113E+00 ( 14.812eV) + 0.5435170E+00 ( 14.790eV) + 0.5305408E+00 ( 14.437eV) + 0.5155567E+00 ( 14.029eV) + 0.5057298E+00 ( 13.762eV) + 0.4950600E+00 ( 13.471eV) + 0.4710636E+00 ( 12.818eV) + 0.4659614E+00 ( 12.680eV) + 0.4641454E+00 ( 12.630eV) + 0.4325515E+00 ( 11.770eV) + 0.4242484E+00 ( 11.544eV) + 0.4197244E+00 ( 11.421eV) + 0.4034231E+00 ( 10.978eV) + 0.3901159E+00 ( 10.616eV) + 0.3617522E+00 ( 9.844eV) + 0.3543050E+00 ( 9.641eV) + 0.3399385E+00 ( 9.250eV) + 0.3273283E+00 ( 8.907eV) + 0.3204294E+00 ( 8.719eV) + 0.3198037E+00 ( 8.702eV) + 0.3168887E+00 ( 8.623eV) + 0.3002033E+00 ( 8.169eV) + 0.2732638E+00 ( 7.436eV) + 0.2346805E+00 ( 6.386eV) + 0.2099039E+00 ( 5.712eV) + 0.2036936E+00 ( 5.543eV) + 0.1833178E+00 ( 4.988eV) + 0.1824958E+00 ( 4.966eV) + 0.1673857E+00 ( 4.555eV) + 0.1555259E+00 ( 4.232eV) + -0.5637193E-01 ( -1.534eV) + -0.9255383E-01 ( -2.519eV) + -0.1148703E+00 ( -3.126eV) + -0.1289200E+00 ( -3.508eV) + -0.1358048E+00 ( -3.695eV) + -0.1425562E+00 ( -3.879eV) + -0.1740558E+00 ( -4.736eV) + -0.2277690E+00 ( -6.198eV) + -0.2519678E+00 ( -6.856eV) + -0.2839323E+00 ( -7.726eV) + -0.3089970E+00 ( -8.408eV) + -0.3984079E+00 ( -10.841eV) + + Total PSPW energy : -0.2085188122E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306626E+01 + main loop : 0.925353E+01 + epilogue : 0.373750E-01 + total : 0.123572E+02 + cputime/step: 0.156839E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.738878E-01 0.125234E-02 + dot products : 0.182363E+01 0.309090E-01 + geodesic : 0.171432E+01 0.290563E-01 + ffm_dgemm : 0.309173E+00 0.524021E-02 + fmf_dgemm : 0.126187E+01 0.213877E-01 + m_diagonalize : 0.309772E-01 0.525038E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.209311E+00 0.354765E-02 + local pseudopotentials : 0.566959E-03 0.960948E-05 + non-local pseudopotentials : 0.227910E+01 0.386289E-01 + hartree potentials : 0.912523E-02 0.154665E-03 + ion-ion interaction : 0.892328E+00 0.151242E-01 + structure factors : 0.711982E-01 0.120675E-02 + phase factors : 0.729561E-04 0.123654E-05 + masking and packing : 0.262295E+00 0.444567E-02 + queue fft : 0.270547E+01 0.458555E-01 + queue fft (serial) : 0.148520E+01 0.251729E-01 + queue fft (message passing): 0.989230E+00 0.167666E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995290748534 47.99999999999999 4.7092514655844298E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.817 beta= 98.242 gamma= 88.775 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252097 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086054E+03 -0.19479E-06 0.18036E-04 + 20 -0.2085086058E+03 -0.42616E-08 0.74058E-08 + 30 -0.2085086058E+03 -0.82048E-09 0.13890E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086058E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420138505E+02 ( 0.50420E+00/electron) + hartree energy : 0.4606754942E+02 ( 0.95974E+00/electron) + exc-corr energy : -0.5250021322E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020232855E+03 ( -0.96202E+01/ion) + + kinetic (planewave) : 0.1474288021E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442253341E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256124534E+01 ( -0.67836E-01/electron) + V_Coul (planewave) : 0.9213509885E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788105726E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358435753E+00 + + orbital energies: + 0.7042722E+00 ( 19.164eV) + 0.6095779E+00 ( 16.588eV) + 0.5788868E+00 ( 15.752eV) + 0.5637383E+00 ( 15.340eV) + 0.5583975E+00 ( 15.195eV) + 0.5448375E+00 ( 14.826eV) + 0.5444243E+00 ( 14.815eV) + 0.5437510E+00 ( 14.796eV) + 0.5305215E+00 ( 14.436eV) + 0.5155112E+00 ( 14.028eV) + 0.5056251E+00 ( 13.759eV) + 0.4949268E+00 ( 13.468eV) + 0.4709124E+00 ( 12.814eV) + 0.4659756E+00 ( 12.680eV) + 0.4641254E+00 ( 12.630eV) + 0.4326587E+00 ( 11.773eV) + 0.4245912E+00 ( 11.554eV) + 0.4200938E+00 ( 11.431eV) + 0.4034752E+00 ( 10.979eV) + 0.3901232E+00 ( 10.616eV) + 0.3618702E+00 ( 9.847eV) + 0.3544700E+00 ( 9.646eV) + 0.3398886E+00 ( 9.249eV) + 0.3274137E+00 ( 8.909eV) + 0.3206255E+00 ( 8.725eV) + 0.3197785E+00 ( 8.702eV) + 0.3168672E+00 ( 8.622eV) + 0.3001683E+00 ( 8.168eV) + 0.2734398E+00 ( 7.441eV) + 0.2346774E+00 ( 6.386eV) + 0.2098399E+00 ( 5.710eV) + 0.2036506E+00 ( 5.542eV) + 0.1832664E+00 ( 4.987eV) + 0.1824473E+00 ( 4.965eV) + 0.1674455E+00 ( 4.556eV) + 0.1554008E+00 ( 4.229eV) + -0.5644781E-01 ( -1.536eV) + -0.9259107E-01 ( -2.520eV) + -0.1149646E+00 ( -3.128eV) + -0.1290039E+00 ( -3.510eV) + -0.1358825E+00 ( -3.698eV) + -0.1426273E+00 ( -3.881eV) + -0.1741255E+00 ( -4.738eV) + -0.2278213E+00 ( -6.199eV) + -0.2520322E+00 ( -6.858eV) + -0.2839516E+00 ( -7.727eV) + -0.3090815E+00 ( -8.411eV) + -0.3984538E+00 ( -10.843eV) + + Total PSPW energy : -0.2085086058E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307415E+01 + main loop : 0.902726E+01 + epilogue : 0.377300E-01 + total : 0.121391E+02 + cputime/step: 0.158373E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.721469E-01 0.126573E-02 + dot products : 0.169873E+01 0.298023E-01 + geodesic : 0.155026E+01 0.271975E-01 + ffm_dgemm : 0.299374E+00 0.525218E-02 + fmf_dgemm : 0.128594E+01 0.225603E-01 + m_diagonalize : 0.312488E-01 0.548225E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.202615E+00 0.355465E-02 + local pseudopotentials : 0.581980E-03 0.102102E-04 + non-local pseudopotentials : 0.230304E+01 0.404041E-01 + hartree potentials : 0.931454E-02 0.163413E-03 + ion-ion interaction : 0.891228E+00 0.156356E-01 + structure factors : 0.713727E-01 0.125215E-02 + phase factors : 0.638962E-04 0.112099E-05 + masking and packing : 0.256774E+00 0.450481E-02 + queue fft : 0.265910E+01 0.466509E-01 + queue fft (serial) : 0.143577E+01 0.251890E-01 + queue fft (message passing): 0.996441E+00 0.174814E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:46 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -252684,20 +224878,20 @@ warning: line search wanted E= -208.500723 found E= -208.498901 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.692 0.085 0.000 > - a2=< 0.000 11.028 0.000 > - a3=< -1.615 0.926 9.564 > - reciprocal: b1=< 0.939 0.000 0.159 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.692 b= 11.028 c= 9.744 - alpha= 84.549 beta= 99.473 gamma= 89.269 - omega= 705.8 + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.817 beta= 98.242 gamma= 88.775 + omega= 708.7 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63878280 + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64252097 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -252712,82 +224906,433 @@ warning: line search wanted E= -208.500723 found E= -208.498901 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:41 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:14:46 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085006324E+03 -0.33499E-09 0.27196E-12 + 10 -0.2085086064E+03 -0.10921E-09 0.20744E-08 + 20 -0.2085086064E+03 -0.78543E-10 0.83394E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:41 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:14:51 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085006324E+03 ( -0.99286E+01/ion) - total orbital energy: 0.2456763803E+02 ( 0.51183E+00/electron) - hartree energy : 0.4676910818E+02 ( 0.97436E+00/electron) - exc-corr energy : -0.5249556491E+02 ( -0.10937E+01/electron) - ion-ion energy : -0.2016825527E+03 ( -0.96039E+01/ion) + total energy : -0.2085086064E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420138341E+02 ( 0.50420E+00/electron) + hartree energy : 0.4606743368E+02 ( 0.95974E+00/electron) + exc-corr energy : -0.5250021382E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020233999E+03 ( -0.96202E+01/ion) - kinetic (planewave) : 0.1473864042E+03 ( 0.30706E+01/electron) - V_local (planewave) : -0.1452571114E+03 ( -0.30262E+01/electron) - V_nl (planewave) : -0.3220915680E+01 ( -0.67102E-01/electron) - V_Coul (planewave) : 0.9353821636E+02 ( 0.19487E+01/electron) - V_xc. (planewave) : -0.6787895542E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8333113684E+00 + kinetic (planewave) : 0.1474287970E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442251094E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256113917E+01 ( -0.67836E-01/electron) + V_Coul (planewave) : 0.9213486736E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788105755E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358435807E+00 orbital energies: - 0.7290517E+00 ( 19.839eV) - 0.6146080E+00 ( 16.724eV) - 0.5873918E+00 ( 15.984eV) - 0.5757300E+00 ( 15.667eV) - 0.5661393E+00 ( 15.406eV) - 0.5561947E+00 ( 15.135eV) - 0.5526537E+00 ( 15.039eV) - 0.5417307E+00 ( 14.741eV) - 0.5356030E+00 ( 14.575eV) - 0.5222803E+00 ( 14.212eV) - 0.5136700E+00 ( 13.978eV) - 0.4886233E+00 ( 13.296eV) - 0.4809241E+00 ( 13.087eV) - 0.4745554E+00 ( 12.913eV) - 0.4569938E+00 ( 12.436eV) - 0.4331517E+00 ( 11.787eV) - 0.4282751E+00 ( 11.654eV) - 0.4222853E+00 ( 11.491eV) - 0.4120089E+00 ( 11.211eV) - 0.3841973E+00 ( 10.455eV) - 0.3660667E+00 ( 9.961eV) - 0.3604805E+00 ( 9.809eV) - 0.3418703E+00 ( 9.303eV) - 0.3332515E+00 ( 9.068eV) - 0.3229347E+00 ( 8.788eV) - 0.3210804E+00 ( 8.737eV) - 0.3110211E+00 ( 8.463eV) - 0.3005907E+00 ( 8.180eV) - 0.2862204E+00 ( 7.789eV) - 0.2428116E+00 ( 6.607eV) - 0.2044507E+00 ( 5.563eV) - 0.1988045E+00 ( 5.410eV) - 0.1892772E+00 ( 5.151eV) - 0.1790904E+00 ( 4.873eV) - 0.1701948E+00 ( 4.631eV) - 0.1548530E+00 ( 4.214eV) - -0.4635885E-01 ( -1.261eV) - -0.8426828E-01 ( -2.293eV) - -0.1089949E+00 ( -2.966eV) - -0.1273712E+00 ( -3.466eV) - -0.1293193E+00 ( -3.519eV) - -0.1440782E+00 ( -3.921eV) - -0.1689838E+00 ( -4.598eV) - -0.2281696E+00 ( -6.209eV) - -0.2440806E+00 ( -6.642eV) - -0.2913524E+00 ( -7.928eV) - -0.3022554E+00 ( -8.225eV) - -0.4000153E+00 ( -10.885eV) + 0.7042723E+00 ( 19.164eV) + 0.6095775E+00 ( 16.588eV) + 0.5788863E+00 ( 15.752eV) + 0.5637384E+00 ( 15.340eV) + 0.5583972E+00 ( 15.195eV) + 0.5448375E+00 ( 14.826eV) + 0.5444245E+00 ( 14.815eV) + 0.5437508E+00 ( 14.796eV) + 0.5305209E+00 ( 14.436eV) + 0.5155110E+00 ( 14.028eV) + 0.5056248E+00 ( 13.759eV) + 0.4949271E+00 ( 13.468eV) + 0.4709125E+00 ( 12.814eV) + 0.4659754E+00 ( 12.680eV) + 0.4641250E+00 ( 12.630eV) + 0.4326585E+00 ( 11.773eV) + 0.4245914E+00 ( 11.554eV) + 0.4200939E+00 ( 11.431eV) + 0.4034750E+00 ( 10.979eV) + 0.3901230E+00 ( 10.616eV) + 0.3618706E+00 ( 9.847eV) + 0.3544703E+00 ( 9.646eV) + 0.3398887E+00 ( 9.249eV) + 0.3274140E+00 ( 8.909eV) + 0.3206255E+00 ( 8.725eV) + 0.3197784E+00 ( 8.702eV) + 0.3168667E+00 ( 8.622eV) + 0.3001680E+00 ( 8.168eV) + 0.2734402E+00 ( 7.441eV) + 0.2346777E+00 ( 6.386eV) + 0.2098400E+00 ( 5.710eV) + 0.2036510E+00 ( 5.542eV) + 0.1832664E+00 ( 4.987eV) + 0.1824480E+00 ( 4.965eV) + 0.1674456E+00 ( 4.556eV) + 0.1554006E+00 ( 4.229eV) + -0.5644893E-01 ( -1.536eV) + -0.9259150E-01 ( -2.520eV) + -0.1149644E+00 ( -3.128eV) + -0.1290040E+00 ( -3.510eV) + -0.1358822E+00 ( -3.698eV) + -0.1426273E+00 ( -3.881eV) + -0.1741252E+00 ( -4.738eV) + -0.2278211E+00 ( -6.199eV) + -0.2520315E+00 ( -6.858eV) + -0.2839514E+00 ( -7.727eV) + -0.3090821E+00 ( -8.411eV) + -0.3984534E+00 ( -10.843eV) - Total PSPW energy : -0.2085006324E+03 + Total PSPW energy : -0.2085086064E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225774E+00 + main loop : 0.459633E+01 + epilogue : 0.374980E-01 + total : 0.485960E+01 + cputime/step: 0.170234E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.358162E-01 0.132653E-02 + dot products : 0.869191E+00 0.321923E-01 + geodesic : 0.714175E+00 0.264509E-01 + ffm_dgemm : 0.132965E+00 0.492464E-02 + fmf_dgemm : 0.566170E+00 0.209693E-01 + m_diagonalize : 0.141749E-01 0.524998E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.957031E-01 0.354456E-02 + local pseudopotentials : 0.583887E-03 0.216254E-04 + non-local pseudopotentials : 0.119488E+01 0.442549E-01 + hartree potentials : 0.440717E-02 0.163228E-03 + ion-ion interaction : 0.596217E+00 0.220821E-01 + structure factors : 0.423594E-01 0.156886E-02 + phase factors : 0.698566E-04 0.258728E-05 + masking and packing : 0.129383E+00 0.479197E-02 + queue fft : 0.126836E+01 0.469762E-01 + queue fft (serial) : 0.680212E+00 0.251930E-01 + queue fft (message passing): 0.479131E+00 0.177456E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:51 2011 <<< +warning: line search wanted E= -208.518845 found E= -208.508637 Giving up search, set alpha= 0.00 + + -------- + Step 153 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95686383 5.49795065 3.04468765 + 2 Si 14.0000 4.35441443 6.31729758 6.57095021 + 3 Si 14.0000 1.96388083 9.99614804 3.33841111 + 4 Si 14.0000 3.34739743 1.81910019 6.27722675 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21076125 9.14414671 8.73330057 + 7 Mg 12.0000 4.10051701 2.67110152 0.88233729 + 8 O 8.0000 0.09867028 8.30249546 1.64439848 + 9 O 8.0000 5.21260798 3.51275277 7.97123938 + 10 O 8.0000 3.45425902 7.26826206 3.45173515 + 11 O 8.0000 1.85701924 4.54698617 6.16390271 + 12 O 8.0000 0.54312306 5.82859757 9.55244201 + 13 O 8.0000 4.76815521 5.98665066 0.06319584 + 14 O 8.0000 1.25861771 2.13137925 2.34731296 + 15 O 8.0000 4.05266056 9.68386898 7.26832490 + 16 O 8.0000 4.58621188 11.32258146 3.58611697 + 17 O 8.0000 0.72506638 0.49266677 6.02952089 + 18 O 8.0000 0.11308143 7.70098497 5.62578843 + 19 O 8.0000 5.19819684 4.11426326 3.98984943 + 20 H 1.0000 5.58130390 9.27260113 4.85975821 + 21 H 1.0000 -0.27002564 2.54264710 4.75587965 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + a= 6.725 b= 10.961 c= 9.745 + alpha= 85.819 beta= 98.241 gamma= 88.775 + omega= 708.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.961 0.000 > + a3=< -1.412 0.711 9.616 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.961 c= 9.745 + alpha= 85.819 beta= 98.241 gamma= 88.775 + omega= 708.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64251921 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086002E+03 -0.17640E-09 0.15621E-07 + 20 -0.2085086002E+03 -0.98467E-10 0.82680E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086002E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420122690E+02 ( 0.50419E+00/electron) + hartree energy : 0.4606772691E+02 ( 0.95974E+00/electron) + exc-corr energy : -0.5250016726E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020229318E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474285609E+03 ( 0.30714E+01/electron) + V_local (planewave) : -0.1442257433E+03 ( -0.30047E+01/electron) + V_nl (planewave) : -0.3256045593E+01 ( -0.67834E-01/electron) + V_Coul (planewave) : 0.9213545382E+02 ( 0.19195E+01/electron) + V_xc. (planewave) : -0.6788099890E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358443795E+00 + + orbital energies: + 0.7042712E+00 ( 19.164eV) + 0.6095729E+00 ( 16.587eV) + 0.5788867E+00 ( 15.752eV) + 0.5637362E+00 ( 15.340eV) + 0.5583952E+00 ( 15.195eV) + 0.5448344E+00 ( 14.826eV) + 0.5444222E+00 ( 14.815eV) + 0.5437452E+00 ( 14.796eV) + 0.5305180E+00 ( 14.436eV) + 0.5155071E+00 ( 14.028eV) + 0.5056240E+00 ( 13.759eV) + 0.4949275E+00 ( 13.468eV) + 0.4709113E+00 ( 12.814eV) + 0.4659757E+00 ( 12.680eV) + 0.4641237E+00 ( 12.630eV) + 0.4326580E+00 ( 11.773eV) + 0.4245888E+00 ( 11.554eV) + 0.4200898E+00 ( 11.431eV) + 0.4034751E+00 ( 10.979eV) + 0.3901200E+00 ( 10.616eV) + 0.3618693E+00 ( 9.847eV) + 0.3544725E+00 ( 9.646eV) + 0.3398874E+00 ( 9.249eV) + 0.3274090E+00 ( 8.909eV) + 0.3206278E+00 ( 8.725eV) + 0.3197785E+00 ( 8.702eV) + 0.3168637E+00 ( 8.622eV) + 0.3001690E+00 ( 8.168eV) + 0.2734387E+00 ( 7.441eV) + 0.2346748E+00 ( 6.386eV) + 0.2098384E+00 ( 5.710eV) + 0.2036498E+00 ( 5.542eV) + 0.1832640E+00 ( 4.987eV) + 0.1824433E+00 ( 4.965eV) + 0.1674459E+00 ( 4.556eV) + 0.1554004E+00 ( 4.229eV) + -0.5644922E-01 ( -1.536eV) + -0.9259732E-01 ( -2.520eV) + -0.1149670E+00 ( -3.128eV) + -0.1290069E+00 ( -3.510eV) + -0.1358836E+00 ( -3.698eV) + -0.1426267E+00 ( -3.881eV) + -0.1741243E+00 ( -4.738eV) + -0.2278226E+00 ( -6.199eV) + -0.2520336E+00 ( -6.858eV) + -0.2839526E+00 ( -7.727eV) + -0.3090837E+00 ( -8.411eV) + -0.3984545E+00 ( -10.843eV) + + Total PSPW energy : -0.2085086002E+03 === Spin Contamination === @@ -252823,32 +225368,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00430 -0.00117 -0.00163 ) - 2 Si ( 0.00430 0.00117 0.00163 ) - 3 Si ( 0.00536 0.00866 0.00555 ) - 4 Si ( -0.00536 -0.00866 -0.00555 ) + 1 Si ( -0.00042 0.00062 0.00111 ) + 2 Si ( 0.00042 -0.00062 -0.00111 ) + 3 Si ( 0.00085 -0.00081 -0.00032 ) + 4 Si ( -0.00085 0.00081 0.00032 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00532 -0.00069 0.00036 ) - 7 Mg ( -0.00532 0.00069 -0.00036 ) - 8 O ( -0.01271 0.01490 0.00156 ) - 9 O ( 0.01271 -0.01490 -0.00156 ) - 10 O ( -0.01138 0.00742 -0.01362 ) - 11 O ( 0.01138 -0.00742 0.01362 ) - 12 O ( 0.01285 0.01057 0.00919 ) - 13 O ( -0.01285 -0.01057 -0.00919 ) - 14 O ( 0.00152 0.02282 0.01430 ) - 15 O ( -0.00152 -0.02282 -0.01430 ) - 16 O ( 0.01271 -0.00478 0.01448 ) - 17 O ( -0.01271 0.00478 -0.01448 ) - 18 O ( -0.00326 -0.00018 0.00133 ) - 19 O ( 0.00326 0.00018 -0.00133 ) - 20 H ( 0.00398 0.00562 -0.00140 ) - 21 H ( -0.00398 -0.00562 0.00140 ) + 6 Mg ( -0.00102 -0.00114 -0.00197 ) + 7 Mg ( 0.00102 0.00114 0.00197 ) + 8 O ( 0.00092 0.00576 -0.00852 ) + 9 O ( -0.00092 -0.00576 0.00852 ) + 10 O ( 0.00310 -0.00367 0.00326 ) + 11 O ( -0.00310 0.00367 -0.00326 ) + 12 O ( -0.00135 -0.01027 0.01418 ) + 13 O ( 0.00135 0.01027 -0.01418 ) + 14 O ( -0.00059 0.00396 -0.00684 ) + 15 O ( 0.00059 -0.00396 0.00684 ) + 16 O ( 0.00251 0.00191 -0.00563 ) + 17 O ( -0.00251 -0.00191 0.00563 ) + 18 O ( -0.00393 0.00790 -0.00969 ) + 19 O ( 0.00393 -0.00790 0.00969 ) + 20 H ( -0.00130 -0.00081 0.00127 ) + 21 H ( 0.00130 0.00081 -0.00127 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.705232E-01 - |F|/nion = 0.335825E-02 - max|Fatom|= 0.269753E-01 ( 1.387eV/Angstrom) + |F| = 0.384242E-01 + |F|/nion = 0.182972E-02 + max|Fatom|= 0.175569E-01 ( 0.903eV/Angstrom) pseudopotential is not correctly formatted: @@ -252875,23 +225420,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00741 0.01164 0.01819 ) - ( 0.01983 -0.01580 -0.00810 ) - ( 0.02899 -0.00830 0.01244 ) + S = ( -0.00100 -0.00273 0.00380 ) + ( -0.00765 0.00456 -0.01704 ) + ( 0.00544 -0.01502 0.00000 ) =================================================== - |S| = 0.47893E-01 - pressure = 0.135E-02 au - = 0.398E+00 Mbar - = 0.398E+02 GPa - = 0.393E+06 atm + |S| = 0.25446E-01 + pressure = 0.119E-02 au + = 0.350E+00 Mbar + = 0.350E+02 GPa + = 0.345E+06 atm - dE/da = 0.00766 - dE/db = -0.01580 - dE/dc = 0.00843 - dE/dalpha = 0.09280 - dE/dbeta = -0.19499 - dE/dgamma = -0.11286 + dE/da = -0.00116 + dE/db = 0.00456 + dE/dc = -0.00179 + dE/dalpha = 0.16638 + dE/dbeta = -0.03666 + dE/dgamma = 0.05409 output psi filename:/scratch/talc2/talc2.movecs @@ -252900,44 +225445,2954 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221293E+00 - main loop : 0.556186E+01 - epilogue : 0.370729E-01 - total : 0.582023E+01 - cputime/step: 0.139047E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.305975E+01 + main loop : 0.966745E+01 + epilogue : 0.365419E-01 + total : 0.127637E+02 + cputime/step: 0.345266E+00 ( 28 evalulations, 11 linesearches) Time spent doing total step - FFTs : 0.343814E-01 0.859535E-02 - dot products : 0.312347E+00 0.780869E-01 - geodesic : 0.448480E-01 0.112120E-01 - ffm_dgemm : 0.139842E-01 0.349605E-02 - fmf_dgemm : 0.422018E-01 0.105504E-01 - m_diagonalize : 0.232625E-02 0.581563E-03 + FFTs : 0.641408E-01 0.229074E-02 + dot products : 0.129019E+01 0.460781E-01 + geodesic : 0.745764E+00 0.266344E-01 + ffm_dgemm : 0.136849E+00 0.488745E-02 + fmf_dgemm : 0.584810E+00 0.208861E-01 + m_diagonalize : 0.144482E-01 0.516006E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142033E-01 0.355083E-02 - local pseudopotentials : 0.491977E-02 0.122994E-02 - non-local pseudopotentials : 0.514060E+00 0.128515E+00 - hartree potentials : 0.575781E-03 0.143945E-03 - ion-ion interaction : 0.124008E+01 0.310020E+00 - structure factors : 0.312476E-01 0.781190E-02 - phase factors : 0.650883E-04 0.162721E-04 - masking and packing : 0.499628E-01 0.124907E-01 - queue fft : 0.195922E+00 0.489804E-01 - queue fft (serial) : 0.104510E+00 0.261276E-01 - queue fft (message passing): 0.768397E-01 0.192099E-01 + exchange correlation : 0.995126E-01 0.355402E-02 + local pseudopotentials : 0.440145E-02 0.157194E-03 + non-local pseudopotentials : 0.178636E+01 0.637986E-01 + hartree potentials : 0.461721E-02 0.164901E-03 + ion-ion interaction : 0.154740E+01 0.552644E-01 + structure factors : 0.598395E-01 0.213712E-02 + phase factors : 0.739098E-04 0.263963E-05 + masking and packing : 0.157406E+00 0.562165E-02 + queue fft : 0.137605E+01 0.491445E-01 + queue fft (serial) : 0.713679E+00 0.254885E-01 + queue fft (message passing): 0.541973E+00 0.193562E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:52:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:15:04 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 199 -208.50063239 -8.9D-05 0.25167 0.08488 0.00008 0.00054 10919.0 +@ 153 -208.50860017 1.0D-02 0.16638 0.04951 0.00000 0.00003 11208.3 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.144 0.000 > + a2=< 0.000 10.960 0.000 > + a3=< -1.414 0.711 9.615 > + reciprocal: b1=< 0.934 0.000 0.137 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.960 c= 9.745 + alpha= 85.817 beta= 98.249 gamma= 88.770 + omega= 708.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64254637 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085086337E+03 -0.41213E-07 0.89525E-05 + 20 -0.2085086337E+03 -0.73048E-09 0.31137E-08 + 30 -0.2085086337E+03 -0.48725E-09 0.32858E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085086337E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2420503483E+02 ( 0.50427E+00/electron) + hartree energy : 0.4607194387E+02 ( 0.95983E+00/electron) + exc-corr energy : -0.5250116575E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020228595E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474338645E+03 ( 0.30715E+01/electron) + V_local (planewave) : -0.1442335338E+03 ( -0.30049E+01/electron) + V_nl (planewave) : -0.3256883038E+01 ( -0.67852E-01/electron) + V_Coul (planewave) : 0.9214388774E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6788230059E+02 ( -0.14142E+01/electron) + Virial Coefficient : -0.8358244565E+00 + + orbital energies: + 0.7043323E+00 ( 19.166eV) + 0.6096545E+00 ( 16.590eV) + 0.5789003E+00 ( 15.753eV) + 0.5638096E+00 ( 15.342eV) + 0.5584475E+00 ( 15.196eV) + 0.5448697E+00 ( 14.827eV) + 0.5444474E+00 ( 14.815eV) + 0.5438317E+00 ( 14.799eV) + 0.5306006E+00 ( 14.438eV) + 0.5155361E+00 ( 14.029eV) + 0.5056043E+00 ( 13.758eV) + 0.4949304E+00 ( 13.468eV) + 0.4709364E+00 ( 12.815eV) + 0.4659858E+00 ( 12.680eV) + 0.4641651E+00 ( 12.631eV) + 0.4326970E+00 ( 11.774eV) + 0.4246576E+00 ( 11.556eV) + 0.4200958E+00 ( 11.431eV) + 0.4035444E+00 ( 10.981eV) + 0.3901930E+00 ( 10.618eV) + 0.3619181E+00 ( 9.848eV) + 0.3544538E+00 ( 9.645eV) + 0.3399391E+00 ( 9.250eV) + 0.3274325E+00 ( 8.910eV) + 0.3206343E+00 ( 8.725eV) + 0.3197756E+00 ( 8.702eV) + 0.3169429E+00 ( 8.625eV) + 0.3002470E+00 ( 8.170eV) + 0.2734715E+00 ( 7.442eV) + 0.2346802E+00 ( 6.386eV) + 0.2098846E+00 ( 5.711eV) + 0.2036694E+00 ( 5.542eV) + 0.1832978E+00 ( 4.988eV) + 0.1824991E+00 ( 4.966eV) + 0.1674883E+00 ( 4.558eV) + 0.1555060E+00 ( 4.232eV) + -0.5632464E-01 ( -1.533eV) + -0.9253088E-01 ( -2.518eV) + -0.1149793E+00 ( -3.129eV) + -0.1290023E+00 ( -3.510eV) + -0.1358699E+00 ( -3.697eV) + -0.1425896E+00 ( -3.880eV) + -0.1741525E+00 ( -4.739eV) + -0.2278282E+00 ( -6.200eV) + -0.2520039E+00 ( -6.857eV) + -0.2839146E+00 ( -7.726eV) + -0.3089417E+00 ( -8.407eV) + -0.3984247E+00 ( -10.842eV) + + Total PSPW energy : -0.2085086337E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306106E+01 + main loop : 0.880276E+01 + epilogue : 0.372360E-01 + total : 0.119011E+02 + cputime/step: 0.172603E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.656879E-01 0.128800E-02 + dot products : 0.187834E+01 0.368303E-01 + geodesic : 0.148827E+01 0.291817E-01 + ffm_dgemm : 0.258269E+00 0.506410E-02 + fmf_dgemm : 0.111947E+01 0.219503E-01 + m_diagonalize : 0.257583E-01 0.505064E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180961E+00 0.354825E-02 + local pseudopotentials : 0.584841E-03 0.114675E-04 + non-local pseudopotentials : 0.242779E+01 0.476037E-01 + hartree potentials : 0.839233E-02 0.164556E-03 + ion-ion interaction : 0.892373E+00 0.174975E-01 + structure factors : 0.706515E-01 0.138532E-02 + phase factors : 0.650883E-04 0.127624E-05 + masking and packing : 0.245210E+00 0.480804E-02 + queue fft : 0.247979E+01 0.486233E-01 + queue fft (serial) : 0.129513E+01 0.253947E-01 + queue fft (message passing): 0.969123E+00 0.190024E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:16 2011 <<< + Line search: + step= 0.50 grad=-7.0D-05 hess= 6.6D-06 energy= -208.508634 mode=restrict + new step= 2.00 predicted energy= -208.508715 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.418 0.712 9.615 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.959 c= 9.745 + alpha= 85.813 beta= 98.272 gamma= 88.753 + omega= 708.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64262789 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085087138E+03 -0.37099E-06 0.80571E-04 + 20 -0.2085087145E+03 -0.69342E-08 0.28246E-07 + 30 -0.2085087145E+03 -0.81593E-09 0.33180E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085087145E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2421649002E+02 ( 0.50451E+00/electron) + hartree energy : 0.4608469534E+02 ( 0.96010E+00/electron) + exc-corr energy : -0.5250417162E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020225569E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474498312E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442571234E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3259389180E+01 ( -0.67904E-01/electron) + V_Coul (planewave) : 0.9216939067E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788621932E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8357645457E+00 + + orbital energies: + 0.7045143E+00 ( 19.171eV) + 0.6099013E+00 ( 16.596eV) + 0.5789426E+00 ( 15.754eV) + 0.5640322E+00 ( 15.348eV) + 0.5586053E+00 ( 15.201eV) + 0.5449993E+00 ( 14.830eV) + 0.5444989E+00 ( 14.817eV) + 0.5440938E+00 ( 14.806eV) + 0.5308482E+00 ( 14.445eV) + 0.5156232E+00 ( 14.031eV) + 0.5055454E+00 ( 13.757eV) + 0.4949398E+00 ( 13.468eV) + 0.4710278E+00 ( 12.817eV) + 0.4660170E+00 ( 12.681eV) + 0.4642741E+00 ( 12.634eV) + 0.4328129E+00 ( 11.778eV) + 0.4248654E+00 ( 11.561eV) + 0.4201137E+00 ( 11.432eV) + 0.4037525E+00 ( 10.987eV) + 0.3904133E+00 ( 10.624eV) + 0.3620633E+00 ( 9.852eV) + 0.3543992E+00 ( 9.644eV) + 0.3400952E+00 ( 9.255eV) + 0.3275029E+00 ( 8.912eV) + 0.3206559E+00 ( 8.726eV) + 0.3197665E+00 ( 8.701eV) + 0.3171789E+00 ( 8.631eV) + 0.3004812E+00 ( 8.177eV) + 0.2735697E+00 ( 7.444eV) + 0.2346958E+00 ( 6.386eV) + 0.2100232E+00 ( 5.715eV) + 0.2037285E+00 ( 5.544eV) + 0.1833992E+00 ( 4.991eV) + 0.1826667E+00 ( 4.971eV) + 0.1676156E+00 ( 4.561eV) + 0.1558238E+00 ( 4.240eV) + -0.5594878E-01 ( -1.522eV) + -0.9233118E-01 ( -2.512eV) + -0.1150149E+00 ( -3.130eV) + -0.1289880E+00 ( -3.510eV) + -0.1358278E+00 ( -3.696eV) + -0.1424814E+00 ( -3.877eV) + -0.1742374E+00 ( -4.741eV) + -0.2278443E+00 ( -6.200eV) + -0.2519147E+00 ( -6.855eV) + -0.2838021E+00 ( -7.723eV) + -0.3085156E+00 ( -8.395eV) + -0.3983356E+00 ( -10.839eV) + + Total PSPW energy : -0.2085087145E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306359E+01 + main loop : 0.922211E+01 + epilogue : 0.383830E-01 + total : 0.123241E+02 + cputime/step: 0.153702E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.755057E-01 0.125843E-02 + dot products : 0.173929E+01 0.289881E-01 + geodesic : 0.173416E+01 0.289027E-01 + ffm_dgemm : 0.305708E+00 0.509513E-02 + fmf_dgemm : 0.130218E+01 0.217029E-01 + m_diagonalize : 0.308158E-01 0.513597E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.213115E+00 0.355192E-02 + local pseudopotentials : 0.555038E-03 0.925064E-05 + non-local pseudopotentials : 0.225152E+01 0.375253E-01 + hartree potentials : 0.917983E-02 0.152997E-03 + ion-ion interaction : 0.893684E+00 0.148947E-01 + structure factors : 0.703573E-01 0.117262E-02 + phase factors : 0.588894E-04 0.981490E-06 + masking and packing : 0.264281E+00 0.440468E-02 + queue fft : 0.273265E+01 0.455442E-01 + queue fft (serial) : 0.151669E+01 0.252782E-01 + queue fft (message passing): 0.992859E+00 0.165476E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:28 2011 <<< + + -------- + Step 154 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95472807 5.49978501 3.04508900 + 2 Si 14.0000 4.35094914 6.31656819 6.56975424 + 3 Si 14.0000 1.96252077 9.99381955 3.33803209 + 4 Si 14.0000 3.34315643 1.82253365 6.27681116 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.20337644 9.14182513 8.72960002 + 7 Mg 12.0000 4.10230077 2.67452807 0.88524322 + 8 O 8.0000 0.09936487 8.30041050 1.64462587 + 9 O 8.0000 5.20631233 3.51594270 7.97021737 + 10 O 8.0000 3.45250622 7.26736830 3.45167937 + 11 O 8.0000 1.85317099 4.54898490 6.16316387 + 12 O 8.0000 0.53708981 5.82728184 9.55118761 + 13 O 8.0000 4.76858739 5.98907136 0.06365563 + 14 O 8.0000 1.25732369 2.13425941 2.34700827 + 15 O 8.0000 4.04835352 9.68209379 7.26783497 + 16 O 8.0000 4.58385567 11.32228205 3.58589795 + 17 O 8.0000 0.72182153 0.49407115 6.02894529 + 18 O 8.0000 0.10776141 7.69982469 5.62656054 + 19 O 8.0000 5.19791580 4.11652851 3.98828271 + 20 H 1.0000 5.57440401 9.27614367 4.86012821 + 21 H 1.0000 -0.26872680 2.54020953 4.75471503 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.418 0.712 9.615 > + a= 6.725 b= 10.959 c= 9.745 + alpha= 85.813 beta= 98.272 gamma= 88.753 + omega= 708.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:28 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.146 0.000 > + a2=< 0.000 10.959 0.000 > + a3=< -1.418 0.712 9.615 > + reciprocal: b1=< 0.935 0.000 0.138 > + b2=< -0.012 0.573 -0.044 > + b3=< 0.000 0.000 0.653 > + lattice: a= 6.725 b= 10.959 c= 9.745 + alpha= 85.813 beta= 98.272 gamma= 88.753 + omega= 708.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64262789 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085087145E+03 -0.34888E-09 0.39032E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085087145E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2421649034E+02 ( 0.50451E+00/electron) + hartree energy : 0.4608469567E+02 ( 0.96010E+00/electron) + exc-corr energy : -0.5250417167E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.2020225569E+03 ( -0.96201E+01/ion) + + kinetic (planewave) : 0.1474498313E+03 ( 0.30719E+01/electron) + V_local (planewave) : -0.1442571241E+03 ( -0.30054E+01/electron) + V_nl (planewave) : -0.3259388815E+01 ( -0.67904E-01/electron) + V_Coul (planewave) : 0.9216939134E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6788621937E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8357645436E+00 + + orbital energies: + 0.7045142E+00 ( 19.171eV) + 0.6099013E+00 ( 16.596eV) + 0.5789426E+00 ( 15.754eV) + 0.5640322E+00 ( 15.348eV) + 0.5586053E+00 ( 15.201eV) + 0.5449993E+00 ( 14.830eV) + 0.5444989E+00 ( 14.817eV) + 0.5440938E+00 ( 14.806eV) + 0.5308483E+00 ( 14.445eV) + 0.5156232E+00 ( 14.031eV) + 0.5055454E+00 ( 13.757eV) + 0.4949398E+00 ( 13.468eV) + 0.4710277E+00 ( 12.817eV) + 0.4660170E+00 ( 12.681eV) + 0.4642741E+00 ( 12.634eV) + 0.4328129E+00 ( 11.778eV) + 0.4248654E+00 ( 11.561eV) + 0.4201137E+00 ( 11.432eV) + 0.4037525E+00 ( 10.987eV) + 0.3904133E+00 ( 10.624eV) + 0.3620633E+00 ( 9.852eV) + 0.3543993E+00 ( 9.644eV) + 0.3400952E+00 ( 9.255eV) + 0.3275029E+00 ( 8.912eV) + 0.3206559E+00 ( 8.726eV) + 0.3197665E+00 ( 8.701eV) + 0.3171789E+00 ( 8.631eV) + 0.3004812E+00 ( 8.177eV) + 0.2735697E+00 ( 7.444eV) + 0.2346958E+00 ( 6.386eV) + 0.2100232E+00 ( 5.715eV) + 0.2037285E+00 ( 5.544eV) + 0.1833992E+00 ( 4.991eV) + 0.1826667E+00 ( 4.971eV) + 0.1676156E+00 ( 4.561eV) + 0.1558239E+00 ( 4.240eV) + -0.5594873E-01 ( -1.522eV) + -0.9233120E-01 ( -2.512eV) + -0.1150149E+00 ( -3.130eV) + -0.1289880E+00 ( -3.510eV) + -0.1358278E+00 ( -3.696eV) + -0.1424814E+00 ( -3.877eV) + -0.1742374E+00 ( -4.741eV) + -0.2278443E+00 ( -6.200eV) + -0.2519147E+00 ( -6.855eV) + -0.2838021E+00 ( -7.723eV) + -0.3085155E+00 ( -8.395eV) + -0.3983356E+00 ( -10.839eV) + + Total PSPW energy : -0.2085087145E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00045 0.00003 0.00080 ) + 2 Si ( 0.00045 -0.00003 -0.00080 ) + 3 Si ( 0.00102 -0.00019 0.00010 ) + 4 Si ( -0.00102 0.00019 -0.00010 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00078 -0.00070 -0.00174 ) + 7 Mg ( 0.00078 0.00070 0.00174 ) + 8 O ( -0.00010 0.00662 -0.00917 ) + 9 O ( 0.00010 -0.00662 0.00917 ) + 10 O ( 0.00320 -0.00292 0.00282 ) + 11 O ( -0.00320 0.00292 -0.00282 ) + 12 O ( -0.00067 -0.00890 0.01490 ) + 13 O ( 0.00067 0.00890 -0.01490 ) + 14 O ( -0.00048 0.00278 -0.00694 ) + 15 O ( 0.00048 -0.00278 0.00694 ) + 16 O ( 0.00258 0.00163 -0.00560 ) + 17 O ( -0.00258 -0.00163 0.00560 ) + 18 O ( -0.00327 0.00899 -0.01094 ) + 19 O ( 0.00327 -0.00899 0.01094 ) + 20 H ( -0.00088 -0.00094 0.00121 ) + 21 H ( 0.00088 0.00094 -0.00121 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.393333E-01 + |F|/nion = 0.187301E-02 + max|Fatom|= 0.173716E-01 ( 0.893eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00215 -0.00215 0.00257 ) + ( -0.00676 0.00300 -0.01652 ) + ( 0.00353 -0.01449 -0.00070 ) + =================================================== + |S| = 0.23798E-01 + pressure = 0.485E-04 au + = 0.143E-01 Mbar + = 0.143E+01 GPa + = 0.141E+05 atm + + + dE/da = -0.00230 + dE/db = 0.00300 + dE/dc = -0.00227 + dE/dalpha = 0.16056 + dE/dbeta = -0.02381 + dE/dgamma = 0.04694 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224776E+00 + main loop : 0.561396E+01 + epilogue : 0.373220E-01 + total : 0.587605E+01 + cputime/step: 0.140349E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336504E-01 0.841260E-02 + dot products : 0.373136E+00 0.932841E-01 + geodesic : 0.461588E-01 0.115397E-01 + ffm_dgemm : 0.141768E-01 0.354421E-02 + fmf_dgemm : 0.423186E-01 0.105796E-01 + m_diagonalize : 0.246596E-02 0.616491E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141807E-01 0.354517E-02 + local pseudopotentials : 0.437593E-02 0.109398E-02 + non-local pseudopotentials : 0.593984E+00 0.148496E+00 + hartree potentials : 0.665903E-03 0.166476E-03 + ion-ion interaction : 0.124974E+01 0.312435E+00 + structure factors : 0.313010E-01 0.782526E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.445898E-01 0.111474E-01 + queue fft : 0.186066E+00 0.465166E-01 + queue fft (serial) : 0.100827E+00 0.252067E-01 + queue fft (message passing): 0.694222E-01 0.173556E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:34 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 154 -208.50871452 -1.1D-04 0.16056 0.04980 0.00036 0.00250 11238.4 + ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.148 0.000 > + a2=< 0.000 10.958 0.000 > + a3=< -1.420 0.712 9.615 > + reciprocal: b1=< 0.934 0.000 0.138 > + b2=< -0.013 0.573 -0.044 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.725 b= 10.958 c= 9.745 + alpha= 85.810 beta= 98.284 gamma= 88.741 + omega= 708.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64268197 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085087610E+03 -0.56258E-07 0.10755E-04 + 20 -0.2085087611E+03 -0.11566E-08 0.27419E-08 + 30 -0.2085087611E+03 -0.97693E-09 0.52894E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085087611E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2421989116E+02 ( 0.50458E+00/electron) + hartree energy : 0.4608290603E+02 ( 0.96006E+00/electron) + exc-corr energy : -0.5250564154E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020282161E+03 ( -0.96204E+01/ion) + + kinetic (planewave) : 0.1474574939E+03 ( 0.30720E+01/electron) + V_local (planewave) : -0.1442543990E+03 ( -0.30053E+01/electron) + V_nl (planewave) : -0.3260904369E+01 ( -0.67936E-01/electron) + V_Coul (planewave) : 0.9216581206E+02 ( 0.19201E+01/electron) + V_xc. (planewave) : -0.6788811137E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8357500150E+00 + + orbital energies: + 0.7046983E+00 ( 19.176eV) + 0.6099938E+00 ( 16.599eV) + 0.5789708E+00 ( 15.755eV) + 0.5641013E+00 ( 15.350eV) + 0.5586111E+00 ( 15.201eV) + 0.5449978E+00 ( 14.830eV) + 0.5445514E+00 ( 14.818eV) + 0.5441401E+00 ( 14.807eV) + 0.5309031E+00 ( 14.447eV) + 0.5157003E+00 ( 14.033eV) + 0.5055037E+00 ( 13.756eV) + 0.4949703E+00 ( 13.469eV) + 0.4710361E+00 ( 12.818eV) + 0.4660157E+00 ( 12.681eV) + 0.4642991E+00 ( 12.634eV) + 0.4328701E+00 ( 11.779eV) + 0.4249469E+00 ( 11.563eV) + 0.4201385E+00 ( 11.433eV) + 0.4037733E+00 ( 10.987eV) + 0.3904503E+00 ( 10.625eV) + 0.3621231E+00 ( 9.854eV) + 0.3543630E+00 ( 9.643eV) + 0.3401806E+00 ( 9.257eV) + 0.3275366E+00 ( 8.913eV) + 0.3206608E+00 ( 8.726eV) + 0.3197393E+00 ( 8.701eV) + 0.3172264E+00 ( 8.632eV) + 0.3005472E+00 ( 8.178eV) + 0.2736058E+00 ( 7.445eV) + 0.2346919E+00 ( 6.386eV) + 0.2100646E+00 ( 5.716eV) + 0.2037491E+00 ( 5.544eV) + 0.1834117E+00 ( 4.991eV) + 0.1827582E+00 ( 4.973eV) + 0.1676271E+00 ( 4.561eV) + 0.1558819E+00 ( 4.242eV) + -0.5592179E-01 ( -1.522eV) + -0.9227209E-01 ( -2.511eV) + -0.1149839E+00 ( -3.129eV) + -0.1289842E+00 ( -3.510eV) + -0.1357736E+00 ( -3.695eV) + -0.1424591E+00 ( -3.877eV) + -0.1742589E+00 ( -4.742eV) + -0.2278525E+00 ( -6.200eV) + -0.2518605E+00 ( -6.854eV) + -0.2837709E+00 ( -7.722eV) + -0.3084496E+00 ( -8.393eV) + -0.3983068E+00 ( -10.839eV) + + Total PSPW energy : -0.2085087611E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306572E+01 + main loop : 0.804180E+01 + epilogue : 0.363369E-01 + total : 0.111439E+02 + cputime/step: 0.160836E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.630076E-01 0.126015E-02 + dot products : 0.154522E+01 0.309044E-01 + geodesic : 0.143532E+01 0.287064E-01 + ffm_dgemm : 0.247936E+00 0.495873E-02 + fmf_dgemm : 0.106634E+01 0.213268E-01 + m_diagonalize : 0.252283E-01 0.504565E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177284E+00 0.354569E-02 + local pseudopotentials : 0.566006E-03 0.113201E-04 + non-local pseudopotentials : 0.200893E+01 0.401785E-01 + hartree potentials : 0.766325E-02 0.153265E-03 + ion-ion interaction : 0.892540E+00 0.178508E-01 + structure factors : 0.670974E-01 0.134195E-02 + phase factors : 0.722408E-04 0.144482E-05 + masking and packing : 0.225401E+00 0.450803E-02 + queue fft : 0.231343E+01 0.462686E-01 + queue fft (serial) : 0.125931E+01 0.251863E-01 + queue fft (message passing): 0.858938E+00 0.171788E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:45 2011 <<< + Line search: + step= 0.90 grad=-5.5D-05 hess= 3.8D-06 energy= -208.508761 mode=restrict + new step= 3.60 predicted energy= -208.508864 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.152 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.799 beta= 98.320 gamma= 88.706 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64284437 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088625E+03 -0.50460E-06 0.96793E-04 + 20 -0.2085088635E+03 -0.10253E-07 0.24249E-07 + 30 -0.2085088635E+03 -0.77083E-09 0.68132E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088635E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423013359E+02 ( 0.50479E+00/electron) + hartree energy : 0.4607761638E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251006693E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020451204E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474805241E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442464613E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265355356E+01 ( -0.68028E-01/electron) + V_Coul (planewave) : 0.9215523277E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789380660E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357062146E+00 + + orbital energies: + 0.7052502E+00 ( 19.191eV) + 0.6102744E+00 ( 16.607eV) + 0.5790557E+00 ( 15.757eV) + 0.5643115E+00 ( 15.356eV) + 0.5586298E+00 ( 15.201eV) + 0.5449972E+00 ( 14.830eV) + 0.5447061E+00 ( 14.822eV) + 0.5442803E+00 ( 14.811eV) + 0.5310674E+00 ( 14.451eV) + 0.5159323E+00 ( 14.039eV) + 0.5053808E+00 ( 13.752eV) + 0.4950634E+00 ( 13.471eV) + 0.4710719E+00 ( 12.819eV) + 0.4660124E+00 ( 12.681eV) + 0.4643647E+00 ( 12.636eV) + 0.4330406E+00 ( 11.784eV) + 0.4251921E+00 ( 11.570eV) + 0.4202126E+00 ( 11.435eV) + 0.4038364E+00 ( 10.989eV) + 0.3905616E+00 ( 10.628eV) + 0.3623020E+00 ( 9.859eV) + 0.3542555E+00 ( 9.640eV) + 0.3404356E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206767E+00 ( 8.726eV) + 0.3196563E+00 ( 8.698eV) + 0.3173695E+00 ( 8.636eV) + 0.3007446E+00 ( 8.184eV) + 0.2737148E+00 ( 7.448eV) + 0.2346805E+00 ( 6.386eV) + 0.2101885E+00 ( 5.720eV) + 0.2038120E+00 ( 5.546eV) + 0.1834505E+00 ( 4.992eV) + 0.1830333E+00 ( 4.981eV) + 0.1676617E+00 ( 4.562eV) + 0.1560547E+00 ( 4.246eV) + -0.5584165E-01 ( -1.520eV) + -0.9209361E-01 ( -2.506eV) + -0.1148902E+00 ( -3.126eV) + -0.1289703E+00 ( -3.509eV) + -0.1356096E+00 ( -3.690eV) + -0.1423940E+00 ( -3.875eV) + -0.1743235E+00 ( -4.744eV) + -0.2278763E+00 ( -6.201eV) + -0.2516976E+00 ( -6.849eV) + -0.2836783E+00 ( -7.719eV) + -0.3082535E+00 ( -8.388eV) + -0.3982211E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088635E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306218E+01 + main loop : 0.983911E+01 + epilogue : 0.374951E-01 + total : 0.129388E+02 + cputime/step: 0.156176E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.798330E-01 0.126719E-02 + dot products : 0.188635E+01 0.299421E-01 + geodesic : 0.175157E+01 0.278027E-01 + ffm_dgemm : 0.335892E+00 0.533162E-02 + fmf_dgemm : 0.142369E+01 0.225982E-01 + m_diagonalize : 0.335913E-01 0.533195E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.223436E+00 0.354661E-02 + local pseudopotentials : 0.566959E-03 0.899936E-05 + non-local pseudopotentials : 0.250044E+01 0.396896E-01 + hartree potentials : 0.995445E-02 0.158007E-03 + ion-ion interaction : 0.892565E+00 0.141677E-01 + structure factors : 0.744126E-01 0.118115E-02 + phase factors : 0.658035E-04 0.104450E-05 + masking and packing : 0.284586E+00 0.451723E-02 + queue fft : 0.293175E+01 0.465358E-01 + queue fft (serial) : 0.159683E+01 0.253464E-01 + queue fft (message passing): 0.108862E+01 0.172797E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:58 2011 <<< + + -------- + Step 155 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95072101 5.50273773 3.04467865 + 2 Si 14.0000 4.34654200 6.31778107 6.56879035 + 3 Si 14.0000 1.96054012 9.99346727 3.33795557 + 4 Si 14.0000 3.33672289 1.82705154 6.27551343 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19158576 9.13946357 8.72286995 + 7 Mg 12.0000 4.10567725 2.68105523 0.89059905 + 8 O 8.0000 0.10086367 8.29904834 1.64408724 + 9 O 8.0000 5.19639934 3.52147046 7.96938176 + 10 O 8.0000 3.44842282 7.26941438 3.45031718 + 11 O 8.0000 1.84884020 4.55110443 6.16315182 + 12 O 8.0000 0.52809231 5.82885863 9.54982852 + 13 O 8.0000 4.76917070 5.99166017 0.06364048 + 14 O 8.0000 1.25625585 2.13574981 2.34740212 + 15 O 8.0000 4.04100716 9.68476899 7.26606688 + 16 O 8.0000 4.58078364 11.32425486 3.58451149 + 17 O 8.0000 0.71647937 0.49626394 6.02895751 + 18 O 8.0000 0.09999680 7.70069049 5.62608429 + 19 O 8.0000 5.19726621 4.11982832 3.98738472 + 20 H 1.0000 5.56296560 9.28179216 4.86035366 + 21 H 1.0000 -0.26570259 2.53872664 4.75311534 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.152 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.799 beta= 98.320 gamma= 88.706 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:58 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.152 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.799 beta= 98.320 gamma= 88.706 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64284437 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088635E+03 -0.31581E-09 0.32835E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088635E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423013352E+02 ( 0.50479E+00/electron) + hartree energy : 0.4607761629E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251006685E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020451204E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474805232E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442464608E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265354982E+01 ( -0.68028E-01/electron) + V_Coul (planewave) : 0.9215523258E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789380649E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357062140E+00 + + orbital energies: + 0.7052502E+00 ( 19.191eV) + 0.6102744E+00 ( 16.607eV) + 0.5790557E+00 ( 15.757eV) + 0.5643115E+00 ( 15.356eV) + 0.5586298E+00 ( 15.201eV) + 0.5449972E+00 ( 14.830eV) + 0.5447061E+00 ( 14.822eV) + 0.5442803E+00 ( 14.811eV) + 0.5310674E+00 ( 14.451eV) + 0.5159323E+00 ( 14.039eV) + 0.5053808E+00 ( 13.752eV) + 0.4950634E+00 ( 13.471eV) + 0.4710719E+00 ( 12.819eV) + 0.4660124E+00 ( 12.681eV) + 0.4643647E+00 ( 12.636eV) + 0.4330406E+00 ( 11.784eV) + 0.4251921E+00 ( 11.570eV) + 0.4202126E+00 ( 11.435eV) + 0.4038364E+00 ( 10.989eV) + 0.3905616E+00 ( 10.628eV) + 0.3623020E+00 ( 9.859eV) + 0.3542555E+00 ( 9.640eV) + 0.3404356E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206767E+00 ( 8.726eV) + 0.3196563E+00 ( 8.698eV) + 0.3173695E+00 ( 8.636eV) + 0.3007447E+00 ( 8.184eV) + 0.2737148E+00 ( 7.448eV) + 0.2346805E+00 ( 6.386eV) + 0.2101885E+00 ( 5.720eV) + 0.2038120E+00 ( 5.546eV) + 0.1834505E+00 ( 4.992eV) + 0.1830333E+00 ( 4.981eV) + 0.1676617E+00 ( 4.562eV) + 0.1560548E+00 ( 4.246eV) + -0.5584162E-01 ( -1.520eV) + -0.9209360E-01 ( -2.506eV) + -0.1148902E+00 ( -3.126eV) + -0.1289703E+00 ( -3.509eV) + -0.1356097E+00 ( -3.690eV) + -0.1423940E+00 ( -3.875eV) + -0.1743235E+00 ( -4.744eV) + -0.2278763E+00 ( -6.201eV) + -0.2516976E+00 ( -6.849eV) + -0.2836783E+00 ( -7.719eV) + -0.3082535E+00 ( -8.388eV) + -0.3982211E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088635E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00065 -0.00032 0.00104 ) + 2 Si ( 0.00065 0.00032 -0.00104 ) + 3 Si ( 0.00080 0.00012 0.00006 ) + 4 Si ( -0.00080 -0.00012 -0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00010 0.00024 -0.00103 ) + 7 Mg ( 0.00010 -0.00024 0.00103 ) + 8 O ( -0.00191 0.00632 -0.00946 ) + 9 O ( 0.00191 -0.00632 0.00946 ) + 10 O ( 0.00394 -0.00389 0.00322 ) + 11 O ( -0.00394 0.00389 -0.00322 ) + 12 O ( -0.00044 -0.00906 0.01489 ) + 13 O ( 0.00044 0.00906 -0.01489 ) + 14 O ( -0.00072 0.00290 -0.00784 ) + 15 O ( 0.00072 -0.00290 0.00784 ) + 16 O ( 0.00269 0.00053 -0.00492 ) + 17 O ( -0.00269 -0.00053 0.00492 ) + 18 O ( -0.00260 0.00774 -0.01171 ) + 19 O ( 0.00260 -0.00774 0.01171 ) + 20 H ( -0.00012 -0.00081 0.00096 ) + 21 H ( 0.00012 0.00081 -0.00096 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397253E-01 + |F|/nion = 0.189168E-02 + max|Fatom|= 0.174362E-01 ( 0.897eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00273 -0.00077 0.00058 ) + ( -0.00456 0.00060 -0.01559 ) + ( 0.00043 -0.01356 -0.00188 ) + =================================================== + |S| = 0.21448E-01 + pressure = -.134E-02 au + = -.393E+00 Mbar + = -.393E+02 GPa + = -.388E+06 atm + + + dE/da = -0.00283 + dE/db = 0.00060 + dE/dc = -0.00308 + dE/dalpha = 0.15018 + dE/dbeta = -0.00293 + dE/dgamma = 0.03045 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225283E+00 + main loop : 0.564188E+01 + epilogue : 0.371621E-01 + total : 0.590433E+01 + cputime/step: 0.141047E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341816E-01 0.854540E-02 + dot products : 0.387544E+00 0.968859E-01 + geodesic : 0.474601E-01 0.118650E-01 + ffm_dgemm : 0.140820E-01 0.352049E-02 + fmf_dgemm : 0.427792E-01 0.106948E-01 + m_diagonalize : 0.255108E-02 0.637770E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141761E-01 0.354403E-02 + local pseudopotentials : 0.440192E-02 0.110048E-02 + non-local pseudopotentials : 0.610917E+00 0.152729E+00 + hartree potentials : 0.670195E-03 0.167549E-03 + ion-ion interaction : 0.125034E+01 0.312584E+00 + structure factors : 0.314605E-01 0.786513E-02 + phase factors : 0.748634E-04 0.187159E-04 + masking and packing : 0.450513E-01 0.112628E-01 + queue fft : 0.189874E+00 0.474684E-01 + queue fft (serial) : 0.101029E+00 0.252573E-01 + queue fft (message passing): 0.722759E-01 0.180690E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:04 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 155 -208.50886350 -1.5D-04 0.15018 0.04910 0.00055 0.00367 11268.4 + ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287080 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088901E+03 -0.29666E-07 0.67012E-05 + 20 -0.2085088901E+03 -0.49964E-09 0.15308E-08 + 30 -0.2085088901E+03 -0.33199E-09 0.19053E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088901E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423045651E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607780217E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251020826E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453144E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812002E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442469582E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411635E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215560435E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789397822E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047781E+00 + + orbital energies: + 0.7052737E+00 ( 19.192eV) + 0.6103096E+00 ( 16.608eV) + 0.5790259E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586118E+00 ( 15.201eV) + 0.5449964E+00 ( 14.830eV) + 0.5447221E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310515E+00 ( 14.451eV) + 0.5159512E+00 ( 14.040eV) + 0.5053658E+00 ( 13.752eV) + 0.4950693E+00 ( 13.472eV) + 0.4710796E+00 ( 12.819eV) + 0.4660157E+00 ( 12.681eV) + 0.4643540E+00 ( 12.636eV) + 0.4330634E+00 ( 11.784eV) + 0.4252642E+00 ( 11.572eV) + 0.4202186E+00 ( 11.435eV) + 0.4038046E+00 ( 10.988eV) + 0.3905650E+00 ( 10.628eV) + 0.3623140E+00 ( 9.859eV) + 0.3542325E+00 ( 9.639eV) + 0.3404542E+00 ( 9.264eV) + 0.3276381E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196374E+00 ( 8.698eV) + 0.3173869E+00 ( 8.637eV) + 0.3007360E+00 ( 8.184eV) + 0.2737421E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101870E+00 ( 5.720eV) + 0.2038363E+00 ( 5.547eV) + 0.1834686E+00 ( 4.992eV) + 0.1830513E+00 ( 4.981eV) + 0.1676660E+00 ( 4.562eV) + 0.1560405E+00 ( 4.246eV) + -0.5589796E-01 ( -1.521eV) + -0.9207433E-01 ( -2.505eV) + -0.1148787E+00 ( -3.126eV) + -0.1289773E+00 ( -3.510eV) + -0.1355800E+00 ( -3.689eV) + -0.1424149E+00 ( -3.875eV) + -0.1743055E+00 ( -4.743eV) + -0.2278772E+00 ( -6.201eV) + -0.2517228E+00 ( -6.850eV) + -0.2836068E+00 ( -7.717eV) + -0.3082767E+00 ( -8.389eV) + -0.3982178E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088901E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306343E+01 + main loop : 0.834373E+01 + epilogue : 0.376861E-01 + total : 0.114448E+02 + cputime/step: 0.166875E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.646343E-01 0.129269E-02 + dot products : 0.164981E+01 0.329963E-01 + geodesic : 0.144412E+01 0.288823E-01 + ffm_dgemm : 0.253678E+00 0.507355E-02 + fmf_dgemm : 0.109249E+01 0.218498E-01 + m_diagonalize : 0.261443E-01 0.522885E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177319E+00 0.354638E-02 + local pseudopotentials : 0.564098E-03 0.112820E-04 + non-local pseudopotentials : 0.219003E+01 0.438007E-01 + hartree potentials : 0.822973E-02 0.164595E-03 + ion-ion interaction : 0.893082E+00 0.178616E-01 + structure factors : 0.690732E-01 0.138146E-02 + phase factors : 0.669956E-04 0.133991E-05 + masking and packing : 0.230344E+00 0.460688E-02 + queue fft : 0.236172E+01 0.472345E-01 + queue fft (serial) : 0.126018E+01 0.252036E-01 + queue fft (message passing): 0.896554E+00 0.179311E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:15 2011 <<< + Line search: + step= 0.90 grad=-3.1D-05 hess= 1.4D-06 energy= -208.508890 mode=restrict + new step= 3.60 predicted energy= -208.508956 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556946706 48.00000000000000 4.4430532938122269E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.156 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.429 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.784 beta= 98.328 gamma= 88.669 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64295017 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030545E+03 -0.40981E-06 0.69129E-04 + 20 -0.2085030553E+03 -0.78241E-08 0.21674E-07 + 30 -0.2085030553E+03 -0.88146E-09 0.32620E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030553E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423231510E+02 ( 0.50484E+00/electron) + hartree energy : 0.4607296538E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250944145E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020458652E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474676913E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314429E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256962400E+01 ( -0.67853E-01/electron) + V_Coul (planewave) : 0.9214593076E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789290169E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356771243E+00 + + orbital energies: + 0.7053330E+00 ( 19.193eV) + 0.6102338E+00 ( 16.605eV) + 0.5788697E+00 ( 15.752eV) + 0.5644872E+00 ( 15.361eV) + 0.5591068E+00 ( 15.214eV) + 0.5451631E+00 ( 14.835eV) + 0.5446237E+00 ( 14.820eV) + 0.5443278E+00 ( 14.812eV) + 0.5308867E+00 ( 14.446eV) + 0.5159500E+00 ( 14.040eV) + 0.5053323E+00 ( 13.751eV) + 0.4950461E+00 ( 13.471eV) + 0.4710278E+00 ( 12.817eV) + 0.4662943E+00 ( 12.689eV) + 0.4642340E+00 ( 12.633eV) + 0.4331910E+00 ( 11.788eV) + 0.4255313E+00 ( 11.579eV) + 0.4205212E+00 ( 11.443eV) + 0.4037097E+00 ( 10.986eV) + 0.3904877E+00 ( 10.626eV) + 0.3624136E+00 ( 9.862eV) + 0.3542738E+00 ( 9.640eV) + 0.3404688E+00 ( 9.265eV) + 0.3276548E+00 ( 8.916eV) + 0.3206408E+00 ( 8.725eV) + 0.3195594E+00 ( 8.696eV) + 0.3174370E+00 ( 8.638eV) + 0.3007275E+00 ( 8.183eV) + 0.2739034E+00 ( 7.453eV) + 0.2346515E+00 ( 6.385eV) + 0.2101511E+00 ( 5.719eV) + 0.2039095E+00 ( 5.549eV) + 0.1834702E+00 ( 4.993eV) + 0.1830447E+00 ( 4.981eV) + 0.1676950E+00 ( 4.563eV) + 0.1560870E+00 ( 4.247eV) + -0.5601836E-01 ( -1.524eV) + -0.9211744E-01 ( -2.507eV) + -0.1148962E+00 ( -3.127eV) + -0.1290692E+00 ( -3.512eV) + -0.1355542E+00 ( -3.689eV) + -0.1425438E+00 ( -3.879eV) + -0.1743175E+00 ( -4.743eV) + -0.2279481E+00 ( -6.203eV) + -0.2518373E+00 ( -6.853eV) + -0.2834584E+00 ( -7.713eV) + -0.3082955E+00 ( -8.389eV) + -0.3982319E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030553E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307281E+01 + main loop : 0.944339E+01 + epilogue : 0.368071E-01 + total : 0.125530E+02 + cputime/step: 0.160058E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.749521E-01 0.127038E-02 + dot products : 0.178655E+01 0.302805E-01 + geodesic : 0.168393E+01 0.285413E-01 + ffm_dgemm : 0.310079E+00 0.525557E-02 + fmf_dgemm : 0.138252E+01 0.234326E-01 + m_diagonalize : 0.317264E-01 0.537735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208875E+00 0.354025E-02 + local pseudopotentials : 0.562906E-03 0.954078E-05 + non-local pseudopotentials : 0.242886E+01 0.411672E-01 + hartree potentials : 0.951099E-02 0.161203E-03 + ion-ion interaction : 0.892716E+00 0.151308E-01 + structure factors : 0.722075E-01 0.122386E-02 + phase factors : 0.653267E-04 0.110723E-05 + masking and packing : 0.266152E+00 0.451105E-02 + queue fft : 0.276365E+01 0.468415E-01 + queue fft (serial) : 0.149336E+01 0.253112E-01 + queue fft (message passing): 0.103357E+01 0.175181E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:28 2011 <<< +warning: line search expected E= -208.508956 found E= -208.503055 Backtracking to alpha= 0.90 + + -------- + Step 156 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95056426 5.50344791 3.04452175 + 2 Si 14.0000 4.34634059 6.31858481 6.56885497 + 3 Si 14.0000 1.96086413 9.99390926 3.33789304 + 4 Si 14.0000 3.33604072 1.82812346 6.27548368 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19068095 9.13985601 8.72220311 + 7 Mg 12.0000 4.10622390 2.68217670 0.89117361 + 8 O 8.0000 0.10085192 8.29922492 1.64411791 + 9 O 8.0000 5.19605293 3.52280780 7.96925881 + 10 O 8.0000 3.44866652 7.26954295 3.44994132 + 11 O 8.0000 1.84823833 4.55248976 6.16343540 + 12 O 8.0000 0.52765724 5.82977155 9.54991441 + 13 O 8.0000 4.76924761 5.99226117 0.06346231 + 14 O 8.0000 1.25602021 2.13594076 2.34729279 + 15 O 8.0000 4.04088464 9.68609196 7.26608394 + 16 O 8.0000 4.58082528 11.32535754 3.58453425 + 17 O 8.0000 0.71607957 0.49667518 6.02884247 + 18 O 8.0000 0.09936301 7.70087509 5.62597399 + 19 O 8.0000 5.19754184 4.12115763 3.98740274 + 20 H 1.0000 5.56266248 9.28348982 4.86030045 + 21 H 1.0000 -0.26575763 2.53854289 4.75307627 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287080 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088892E+03 -0.46351E-06 0.69855E-04 + 20 -0.2085088901E+03 -0.82391E-08 0.24578E-07 + 30 -0.2085088901E+03 -0.83122E-09 0.33631E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088901E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047005E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607781648E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021049E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453144E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812104E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442469799E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265412221E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215563297E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398121E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046977E+00 + + orbital energies: + 0.7052733E+00 ( 19.192eV) + 0.6103097E+00 ( 16.608eV) + 0.5790265E+00 ( 15.756eV) + 0.5643149E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449962E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310517E+00 ( 14.451eV) + 0.5159516E+00 ( 14.040eV) + 0.5053658E+00 ( 13.752eV) + 0.4950696E+00 ( 13.472eV) + 0.4710799E+00 ( 12.819eV) + 0.4660163E+00 ( 12.681eV) + 0.4643539E+00 ( 12.636eV) + 0.4330639E+00 ( 11.784eV) + 0.4252647E+00 ( 11.572eV) + 0.4202185E+00 ( 11.435eV) + 0.4038042E+00 ( 10.988eV) + 0.3905650E+00 ( 10.628eV) + 0.3623144E+00 ( 9.859eV) + 0.3542327E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276381E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196374E+00 ( 8.698eV) + 0.3173870E+00 ( 8.637eV) + 0.3007360E+00 ( 8.184eV) + 0.2737423E+00 ( 7.449eV) + 0.2346723E+00 ( 6.386eV) + 0.2101873E+00 ( 5.720eV) + 0.2038368E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830516E+00 ( 4.981eV) + 0.1676664E+00 ( 4.562eV) + 0.1560410E+00 ( 4.246eV) + -0.5589776E-01 ( -1.521eV) + -0.9207510E-01 ( -2.506eV) + -0.1148781E+00 ( -3.126eV) + -0.1289776E+00 ( -3.510eV) + -0.1355794E+00 ( -3.689eV) + -0.1424151E+00 ( -3.875eV) + -0.1743046E+00 ( -4.743eV) + -0.2278769E+00 ( -6.201eV) + -0.2517229E+00 ( -6.850eV) + -0.2836062E+00 ( -7.717eV) + -0.3082766E+00 ( -8.389eV) + -0.3982174E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088901E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00001 0.00035 -0.00102 ) + 7 Mg ( -0.00001 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00326 ) + 11 O ( -0.00391 0.00330 -0.00326 ) + 12 O ( -0.00049 -0.00920 0.01476 ) + 13 O ( 0.00049 0.00920 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00025 -0.00493 ) + 17 O ( -0.00254 -0.00025 0.00493 ) + 18 O ( -0.00259 0.00807 -0.01176 ) + 19 O ( 0.00259 -0.00807 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397268E-01 + |F|/nion = 0.189175E-02 + max|Fatom|= 0.174013E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00256 -0.00051 0.00047 ) + ( -0.00410 0.00045 -0.01539 ) + ( 0.00026 -0.01338 -0.00195 ) + =================================================== + |S| = 0.21064E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.392E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14817 + dE/dbeta = -0.00176 + dE/dgamma = 0.02734 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307702E+01 + main loop : 0.136844E+02 + epilogue : 0.370009E-01 + total : 0.167984E+02 + cputime/step: 0.228073E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.101553E+00 0.169256E-02 + dot products : 0.189611E+01 0.316018E-01 + geodesic : 0.169379E+01 0.282299E-01 + ffm_dgemm : 0.309372E+00 0.515621E-02 + fmf_dgemm : 0.128871E+01 0.214785E-01 + m_diagonalize : 0.312541E-01 0.520901E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212790E+00 0.354650E-02 + local pseudopotentials : 0.437689E-02 0.729481E-04 + non-local pseudopotentials : 0.248771E+01 0.414618E-01 + hartree potentials : 0.883317E-02 0.147219E-03 + ion-ion interaction : 0.184887E+01 0.308145E-01 + structure factors : 0.835481E-01 0.139247E-02 + phase factors : 0.648499E-04 0.108083E-05 + masking and packing : 0.285385E+00 0.475641E-02 + queue fft : 0.273627E+01 0.456045E-01 + queue fft (serial) : 0.152501E+01 0.254168E-01 + queue fft (message passing): 0.991030E+00 0.165172E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:45 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 156 -208.50889011 -2.7D-05 0.14817 0.04902 0.00005 0.00022 11309.2 ok ok **************************************************** @@ -252955,7 +228410,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:16:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -252985,7 +228440,7 @@ Time spent doing total step input psi filename:/scratch/talc2/talc2.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99952482506788 48.00000000000000 4.7517493212012596E-004 + 47.99995556950107 48.00000000000000 4.4430498931546936E-005 number of processors used: 1 processor grid : 1 x 1 @@ -253042,20 +228497,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.686 0.075 0.000 > - a2=< 0.000 11.059 0.000 > - a3=< -1.714 0.938 9.545 > - reciprocal: b1=< 0.940 0.000 0.169 > - b2=< -0.006 0.568 -0.057 > - b3=< 0.000 0.000 0.658 > - lattice: a= 6.687 b= 11.059 c= 9.743 - alpha= 84.473 beta= 100.071 gamma= 89.362 - omega= 705.8 + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 - density cutoff= 21.000 fft= 16x 24x 24( 1612 waves 1612 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1612 waves 1612 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63744373 + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289892 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -253070,86 +228525,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:16:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2084857674E+03 -0.38802E-04 0.31050E-02 - 20 -0.2084858378E+03 -0.62341E-06 0.26112E-05 - 30 -0.2084858393E+03 -0.23397E-07 0.38211E-07 - 40 -0.2084858393E+03 -0.83595E-09 0.17908E-08 - 50 -0.2084858393E+03 -0.58661E-09 0.24884E-11 + 10 -0.2085030133E+03 -0.17127E-06 0.22730E-04 + 20 -0.2085030136E+03 -0.31741E-08 0.81466E-08 + 30 -0.2085030136E+03 -0.72056E-09 0.94598E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:16:56 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2084858393E+03 ( -0.99279E+01/ion) - total orbital energy: 0.2458321345E+02 ( 0.51215E+00/electron) - hartree energy : 0.4682166931E+02 ( 0.97545E+00/electron) - exc-corr energy : -0.5248693844E+02 ( -0.10935E+01/electron) - ion-ion energy : -0.2016287454E+03 ( -0.96014E+01/ion) + total energy : -0.2085030136E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423135036E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607307051E+02 ( 0.95986E+00/electron) + exc-corr energy : -0.5250912694E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446840E+03 ( -0.96212E+01/ion) - kinetic (planewave) : 0.1473071932E+03 ( 0.30689E+01/electron) - V_local (planewave) : -0.1453110573E+03 ( -0.30273E+01/electron) - V_nl (planewave) : -0.3187960803E+01 ( -0.66416E-01/electron) - V_Coul (planewave) : 0.9364333862E+02 ( 0.19509E+01/electron) - V_xc. (planewave) : -0.6786830033E+02 ( -0.14139E+01/electron) - Virial Coefficient : -0.8331160013E+00 + kinetic (planewave) : 0.1474661724E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442316213E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256824172E+01 ( -0.67851E-01/electron) + V_Coul (planewave) : 0.9214614102E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789251749E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356819739E+00 orbital energies: - 0.7295071E+00 ( 19.851eV) - 0.6142609E+00 ( 16.715eV) - 0.5871402E+00 ( 15.977eV) - 0.5756242E+00 ( 15.664eV) - 0.5660052E+00 ( 15.402eV) - 0.5563927E+00 ( 15.140eV) - 0.5526709E+00 ( 15.039eV) - 0.5440310E+00 ( 14.804eV) - 0.5368084E+00 ( 14.607eV) - 0.5222311E+00 ( 14.211eV) - 0.5130707E+00 ( 13.961eV) - 0.4881760E+00 ( 13.284eV) - 0.4804625E+00 ( 13.074eV) - 0.4740157E+00 ( 12.899eV) - 0.4555078E+00 ( 12.395eV) - 0.4328212E+00 ( 11.778eV) - 0.4282903E+00 ( 11.654eV) - 0.4227966E+00 ( 11.505eV) - 0.4139349E+00 ( 11.264eV) - 0.3845616E+00 ( 10.465eV) - 0.3672516E+00 ( 9.994eV) - 0.3611761E+00 ( 9.828eV) - 0.3433584E+00 ( 9.343eV) - 0.3347260E+00 ( 9.108eV) - 0.3232287E+00 ( 8.796eV) - 0.3206611E+00 ( 8.726eV) - 0.3113501E+00 ( 8.472eV) - 0.3009607E+00 ( 8.190eV) - 0.2867580E+00 ( 7.803eV) - 0.2431914E+00 ( 6.618eV) - 0.2037229E+00 ( 5.544eV) - 0.1982259E+00 ( 5.394eV) - 0.1897088E+00 ( 5.162eV) - 0.1793239E+00 ( 4.880eV) - 0.1699749E+00 ( 4.625eV) - 0.1546221E+00 ( 4.208eV) - -0.4660964E-01 ( -1.268eV) - -0.8397963E-01 ( -2.285eV) - -0.1102843E+00 ( -3.001eV) - -0.1267995E+00 ( -3.450eV) - -0.1283843E+00 ( -3.494eV) - -0.1433072E+00 ( -3.900eV) - -0.1696672E+00 ( -4.617eV) - -0.2276197E+00 ( -6.194eV) - -0.2443117E+00 ( -6.648eV) - -0.2912538E+00 ( -7.925eV) - -0.3026969E+00 ( -8.237eV) - -0.4000291E+00 ( -10.885eV) + 0.7052580E+00 ( 19.191eV) + 0.6101407E+00 ( 16.603eV) + 0.5789366E+00 ( 15.754eV) + 0.5644764E+00 ( 15.360eV) + 0.5591498E+00 ( 15.215eV) + 0.5451841E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443499E+00 ( 14.813eV) + 0.5308962E+00 ( 14.447eV) + 0.5159441E+00 ( 14.040eV) + 0.5053471E+00 ( 13.751eV) + 0.4950063E+00 ( 13.470eV) + 0.4710245E+00 ( 12.817eV) + 0.4662969E+00 ( 12.689eV) + 0.4642369E+00 ( 12.633eV) + 0.4331747E+00 ( 11.787eV) + 0.4253806E+00 ( 11.575eV) + 0.4205151E+00 ( 11.443eV) + 0.4037562E+00 ( 10.987eV) + 0.3904976E+00 ( 10.626eV) + 0.3623814E+00 ( 9.861eV) + 0.3543113E+00 ( 9.641eV) + 0.3404167E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206606E+00 ( 8.726eV) + 0.3195866E+00 ( 8.696eV) + 0.3173953E+00 ( 8.637eV) + 0.3007153E+00 ( 8.183eV) + 0.2738343E+00 ( 7.451eV) + 0.2346858E+00 ( 6.386eV) + 0.2101405E+00 ( 5.718eV) + 0.2038694E+00 ( 5.548eV) + 0.1834044E+00 ( 4.991eV) + 0.1830225E+00 ( 4.980eV) + 0.1676843E+00 ( 4.563eV) + 0.1561034E+00 ( 4.248eV) + -0.5593342E-01 ( -1.522eV) + -0.9214444E-01 ( -2.507eV) + -0.1149086E+00 ( -3.127eV) + -0.1290799E+00 ( -3.512eV) + -0.1355959E+00 ( -3.690eV) + -0.1425096E+00 ( -3.878eV) + -0.1743486E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517866E+00 ( -6.852eV) + -0.2835973E+00 ( -7.717eV) + -0.3082695E+00 ( -8.389eV) + -0.3982356E+00 ( -10.837eV) - Total PSPW energy : -0.2084858393E+03 + Total PSPW energy : -0.2085030136E+03 === Spin Contamination === @@ -253185,43 +228638,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309066E+01 - main loop : 0.142024E+02 - epilogue : 0.362680E-01 - total : 0.173293E+02 - cputime/step: 0.147941E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.308433E+01 + main loop : 0.862140E+01 + epilogue : 0.376842E-01 + total : 0.117434E+02 + cputime/step: 0.159656E+00 ( 54 evalulations, 24 linesearches) Time spent doing total step - FFTs : 0.115222E+00 0.120023E-02 - dot products : 0.268361E+01 0.279542E-01 - geodesic : 0.248760E+01 0.259125E-01 - ffm_dgemm : 0.494944E+00 0.515566E-02 - fmf_dgemm : 0.193181E+01 0.201230E-01 - m_diagonalize : 0.481620E-01 0.501687E-03 + FFTs : 0.684297E-01 0.126722E-02 + dot products : 0.160234E+01 0.296730E-01 + geodesic : 0.150723E+01 0.279117E-01 + ffm_dgemm : 0.284057E+00 0.526032E-02 + fmf_dgemm : 0.126163E+01 0.233635E-01 + m_diagonalize : 0.293550E-01 0.543612E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339427E+00 0.353570E-02 - local pseudopotentials : 0.749826E-03 0.781069E-05 - non-local pseudopotentials : 0.335084E+01 0.349046E-01 - hartree potentials : 0.132461E-01 0.137980E-03 - ion-ion interaction : 0.147596E+01 0.153746E-01 - structure factors : 0.110319E+00 0.114915E-02 - phase factors : 0.538826E-04 0.561277E-06 - masking and packing : 0.462579E+00 0.481854E-02 - queue fft : 0.440857E+01 0.459226E-01 - queue fft (serial) : 0.243218E+01 0.253352E-01 - queue fft (message passing): 0.163015E+01 0.169807E-01 + exchange correlation : 0.191246E+00 0.354158E-02 + local pseudopotentials : 0.753880E-03 0.139607E-04 + non-local pseudopotentials : 0.220974E+01 0.409211E-01 + hartree potentials : 0.870466E-02 0.161197E-03 + ion-ion interaction : 0.890337E+00 0.164877E-01 + structure factors : 0.694141E-01 0.128545E-02 + phase factors : 0.650883E-04 0.120534E-05 + masking and packing : 0.240108E+00 0.444644E-02 + queue fft : 0.249030E+01 0.461167E-01 + queue fft (serial) : 0.136077E+01 0.251995E-01 + queue fft (message passing): 0.918228E+00 0.170042E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:53:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:16:56 2011 <<< Line search: - step= 1.00 grad=-3.9D-03 hess= 1.9D-02 energy= -208.485839 mode=bracket - new step= 0.11 predicted energy= -208.500840 + step= 1.00 grad=-4.0D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508890 **************************************************** * * * NWPW PSPW Calculation * @@ -253237,7 +228690,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:53:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:16:56 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -253266,8 +228719,6 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc2/talc2.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99981645763643 47.99999999999999 1.8354236357254194E-004 number of processors used: 1 processor grid : 1 x 1 @@ -253324,20 +228775,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.691 0.084 0.000 > - a2=< 0.000 11.031 0.000 > - a3=< -1.626 0.927 9.562 > - reciprocal: b1=< 0.939 0.000 0.160 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.692 b= 11.031 c= 9.743 - alpha= 84.541 beta= 99.536 gamma= 89.279 - omega= 705.8 + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63864224 + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287090 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -253352,86 +228803,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:53:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:16:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085019102E+03 -0.32393E-04 0.25428E-02 - 20 -0.2085019684E+03 -0.51117E-06 0.21224E-05 - 30 -0.2085019697E+03 -0.19869E-07 0.30206E-07 - 40 -0.2085019697E+03 -0.73116E-09 0.14771E-08 - 50 -0.2085019697E+03 -0.51219E-09 0.24642E-11 + 10 -0.2085088899E+03 -0.19661E-06 0.23117E-04 + 20 -0.2085088902E+03 -0.34866E-08 0.94661E-08 + 30 -0.2085088902E+03 -0.92670E-09 0.11083E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:17:08 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085019697E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2456817871E+02 ( 0.51184E+00/electron) - hartree energy : 0.4677690301E+02 ( 0.97452E+00/electron) - exc-corr energy : -0.5249509991E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2016765722E+03 ( -0.96036E+01/ion) + total energy : -0.2085088902E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047559E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607782427E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021058E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453123E+03 ( -0.96212E+01/ion) - kinetic (planewave) : 0.1473855964E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1452702796E+03 ( -0.30265E+01/electron) - V_nl (planewave) : -0.3222517476E+01 ( -0.67136E-01/electron) - V_Coul (planewave) : 0.9355380601E+02 ( 0.19490E+01/electron) - V_xc. (planewave) : -0.6787842668E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8333067864E+00 + kinetic (planewave) : 0.1474812054E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442469949E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265402176E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215564853E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398130E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046545E+00 orbital energies: - 0.7290656E+00 ( 19.839eV) - 0.6145220E+00 ( 16.722eV) - 0.5873587E+00 ( 15.983eV) - 0.5754289E+00 ( 15.658eV) - 0.5660448E+00 ( 15.403eV) - 0.5563393E+00 ( 15.139eV) - 0.5526274E+00 ( 15.038eV) - 0.5418823E+00 ( 14.745eV) - 0.5357843E+00 ( 14.580eV) - 0.5221740E+00 ( 14.209eV) - 0.5135918E+00 ( 13.976eV) - 0.4885758E+00 ( 13.295eV) - 0.4809426E+00 ( 13.087eV) - 0.4744505E+00 ( 12.911eV) - 0.4567686E+00 ( 12.429eV) - 0.4330421E+00 ( 11.784eV) - 0.4282933E+00 ( 11.655eV) - 0.4223254E+00 ( 11.492eV) - 0.4122118E+00 ( 11.217eV) - 0.3842067E+00 ( 10.455eV) - 0.3661706E+00 ( 9.964eV) - 0.3605645E+00 ( 9.812eV) - 0.3420029E+00 ( 9.306eV) - 0.3334506E+00 ( 9.074eV) - 0.3229656E+00 ( 8.788eV) - 0.3211365E+00 ( 8.739eV) - 0.3110286E+00 ( 8.464eV) - 0.3006243E+00 ( 8.180eV) - 0.2862141E+00 ( 7.788eV) - 0.2428515E+00 ( 6.608eV) - 0.2043939E+00 ( 5.562eV) - 0.1987258E+00 ( 5.408eV) - 0.1893167E+00 ( 5.152eV) - 0.1790751E+00 ( 4.873eV) - 0.1701694E+00 ( 4.631eV) - 0.1548013E+00 ( 4.212eV) - -0.4630894E-01 ( -1.260eV) - -0.8420860E-01 ( -2.291eV) - -0.1091247E+00 ( -2.969eV) - -0.1273231E+00 ( -3.465eV) - -0.1292004E+00 ( -3.516eV) - -0.1439855E+00 ( -3.918eV) - -0.1690498E+00 ( -4.600eV) - -0.2281154E+00 ( -6.207eV) - -0.2441042E+00 ( -6.642eV) - -0.2913589E+00 ( -7.928eV) - -0.3022464E+00 ( -8.225eV) - -0.4000120E+00 ( -10.885eV) + 0.7052728E+00 ( 19.192eV) + 0.6103098E+00 ( 16.608eV) + 0.5790263E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449963E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442686E+00 ( 14.810eV) + 0.5310517E+00 ( 14.451eV) + 0.5159518E+00 ( 14.040eV) + 0.5053658E+00 ( 13.752eV) + 0.4950695E+00 ( 13.472eV) + 0.4710800E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643538E+00 ( 12.636eV) + 0.4330641E+00 ( 11.784eV) + 0.4252650E+00 ( 11.572eV) + 0.4202186E+00 ( 11.435eV) + 0.4038041E+00 ( 10.988eV) + 0.3905653E+00 ( 10.628eV) + 0.3623144E+00 ( 9.859eV) + 0.3542326E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276381E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196373E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007359E+00 ( 8.184eV) + 0.2737424E+00 ( 7.449eV) + 0.2346724E+00 ( 6.386eV) + 0.2101873E+00 ( 5.720eV) + 0.2038371E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830518E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560409E+00 ( 4.246eV) + -0.5589795E-01 ( -1.521eV) + -0.9207468E-01 ( -2.505eV) + -0.1148781E+00 ( -3.126eV) + -0.1289776E+00 ( -3.510eV) + -0.1355792E+00 ( -3.689eV) + -0.1424152E+00 ( -3.875eV) + -0.1743045E+00 ( -4.743eV) + -0.2278768E+00 ( -6.201eV) + -0.2517229E+00 ( -6.850eV) + -0.2836058E+00 ( -7.717eV) + -0.3082767E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) - Total PSPW energy : -0.2085019697E+03 + Total PSPW energy : -0.2085088902E+03 === Spin Contamination === @@ -253467,43 +228916,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309245E+01 - main loop : 0.145729E+02 - epilogue : 0.363901E-01 - total : 0.177017E+02 - cputime/step: 0.148703E+00 ( 98 evalulations, 41 linesearches) + prologue : 0.304807E+01 + main loop : 0.901216E+01 + epilogue : 0.365059E-01 + total : 0.120967E+02 + cputime/step: 0.160931E+00 ( 56 evalulations, 24 linesearches) Time spent doing total step - FFTs : 0.119411E+00 0.121848E-02 - dot products : 0.262874E+01 0.268239E-01 - geodesic : 0.259953E+01 0.265258E-01 - ffm_dgemm : 0.499819E+00 0.510019E-02 - fmf_dgemm : 0.206914E+01 0.211137E-01 - m_diagonalize : 0.485556E-01 0.495465E-03 + FFTs : 0.705190E-01 0.125927E-02 + dot products : 0.177086E+01 0.316226E-01 + geodesic : 0.163127E+01 0.291299E-01 + ffm_dgemm : 0.283976E+00 0.507100E-02 + fmf_dgemm : 0.122975E+01 0.219598E-01 + m_diagonalize : 0.290024E-01 0.517901E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346851E+00 0.353930E-02 - local pseudopotentials : 0.631809E-03 0.644703E-05 - non-local pseudopotentials : 0.345551E+01 0.352603E-01 - hartree potentials : 0.134227E-01 0.136967E-03 - ion-ion interaction : 0.147772E+01 0.150788E-01 - structure factors : 0.111656E+00 0.113935E-02 - phase factors : 0.541210E-04 0.552255E-06 - masking and packing : 0.499019E+00 0.509203E-02 - queue fft : 0.463253E+01 0.472707E-01 - queue fft (serial) : 0.252282E+01 0.257431E-01 - queue fft (message passing): 0.175665E+01 0.179250E-01 + exchange correlation : 0.197633E+00 0.352916E-02 + local pseudopotentials : 0.567913E-03 0.101413E-04 + non-local pseudopotentials : 0.231535E+01 0.413456E-01 + hartree potentials : 0.898433E-02 0.160434E-03 + ion-ion interaction : 0.887409E+00 0.158466E-01 + structure factors : 0.710053E-01 0.126795E-02 + phase factors : 0.650883E-04 0.116229E-05 + masking and packing : 0.250049E+00 0.446516E-02 + queue fft : 0.259815E+01 0.463955E-01 + queue fft (serial) : 0.140363E+01 0.250648E-01 + queue fft (message passing): 0.972218E+00 0.173610E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:53:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:17:08 2011 <<< -------- - Step 200 + Step 157 -------- @@ -253514,45 +228963,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.85850925 5.54934337 2.99199719 - 2 Si 14.0000 4.20687726 6.49318998 6.57005526 - 3 Si 14.0000 1.81536298 9.89446510 3.60974436 - 4 Si 14.0000 3.25002353 2.14806825 5.95230809 + 1 Si 14.0000 0.95056341 5.50345174 3.04452128 + 2 Si 14.0000 4.34634068 6.31858860 6.56885509 + 3 Si 14.0000 1.96086635 9.99391166 3.33789226 + 4 Si 14.0000 3.33603773 1.82812868 6.27548411 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.08176958 9.43208711 8.81659758 - 7 Mg 12.0000 3.98361693 2.61044624 0.74545488 - 8 O 8.0000 0.08622645 8.39555811 1.61394093 - 9 O 8.0000 4.97916006 3.64697524 7.94811152 - 10 O 8.0000 3.46112521 7.26624636 3.31175318 - 11 O 8.0000 1.60426130 4.77628699 6.25029928 - 12 O 8.0000 0.28966532 6.06567086 9.47424090 - 13 O 8.0000 4.77572119 5.97686249 0.08781155 - 14 O 8.0000 1.20016307 2.33285628 2.42749372 - 15 O 8.0000 3.86522344 9.70967708 7.13455874 - 16 O 8.0000 4.42507115 11.40624625 3.42674898 - 17 O 8.0000 0.64031537 0.63628711 6.13530347 - 18 O 8.0000 0.02489923 7.89743299 5.52807577 - 19 O 8.0000 5.04048728 4.14510036 4.03397668 - 20 H 1.0000 5.32556880 9.45483686 4.83125769 - 21 H 1.0000 -0.26018229 2.58769649 4.73079477 + 6 Mg 12.0000 1.19067739 9.13985834 8.72219937 + 7 Mg 12.0000 4.10622670 2.68218200 0.89117700 + 8 O 8.0000 0.10085209 8.29922588 1.64411791 + 9 O 8.0000 5.19605200 3.52281446 7.96925846 + 10 O 8.0000 3.44866848 7.26954493 3.44993854 + 11 O 8.0000 1.84823560 4.55249541 6.16343783 + 12 O 8.0000 0.52765596 5.82977672 9.54991525 + 13 O 8.0000 4.76924813 5.99226362 0.06346112 + 14 O 8.0000 1.25601967 2.13594165 2.34729235 + 15 O 8.0000 4.04088441 9.68609868 7.26608402 + 16 O 8.0000 4.58082562 11.32536255 3.58453539 + 17 O 8.0000 0.71607847 0.49667779 6.02884098 + 18 O 8.0000 0.09936049 7.70087718 5.62597293 + 19 O 8.0000 5.19754359 4.12116316 3.98740344 + 20 H 1.0000 5.56266135 9.28349898 4.86029979 + 21 H 1.0000 -0.26575726 2.53854136 4.75307658 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.691 0.084 0.000 > - a2=< 0.000 11.031 0.000 > - a3=< -1.626 0.927 9.562 > - a= 6.692 b= 11.031 c= 9.743 - alpha= 84.541 beta= 99.536 gamma= 89.279 - omega= 705.8 + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 reciprocal lattice vectors in a.u. - b1=< 0.939 0.000 0.160 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > Atomic Mass ----------- @@ -253591,7 +229040,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:53:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 10:17:08 2011 <<< ================ input data ======================== input psi filename:/scratch/talc2/talc2.movecs @@ -253651,20 +229100,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.691 0.084 0.000 > - a2=< 0.000 11.031 0.000 > - a3=< -1.626 0.927 9.562 > - reciprocal: b1=< 0.939 0.000 0.160 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > - lattice: a= 6.692 b= 11.031 c= 9.743 - alpha= 84.541 beta= 99.536 gamma= 89.279 - omega= 705.8 + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 - density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63864224 + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287090 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -253679,82 +229128,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:53:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 10:17:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2085019697E+03 -0.21437E-09 0.22256E-12 + 10 -0.2085088902E+03 -0.34173E-09 0.30252E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 10:17:09 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2085019697E+03 ( -0.99287E+01/ion) - total orbital energy: 0.2456817804E+02 ( 0.51184E+00/electron) - hartree energy : 0.4677690230E+02 ( 0.97452E+00/electron) - exc-corr energy : -0.5249509977E+02 ( -0.10936E+01/electron) - ion-ion energy : -0.2016765722E+03 ( -0.96036E+01/ion) + total energy : -0.2085088902E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047553E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607782422E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021065E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453123E+03 ( -0.96212E+01/ion) - kinetic (planewave) : 0.1473855941E+03 ( 0.30705E+01/electron) - V_local (planewave) : -0.1452702770E+03 ( -0.30265E+01/electron) - V_nl (planewave) : -0.3222517124E+01 ( -0.67136E-01/electron) - V_Coul (planewave) : 0.9355380460E+02 ( 0.19490E+01/electron) - V_xc. (planewave) : -0.6787842651E+02 ( -0.14141E+01/electron) - Virial Coefficient : -0.8333067883E+00 + kinetic (planewave) : 0.1474812054E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442469946E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265402306E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215564844E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398139E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046550E+00 orbital energies: - 0.7290656E+00 ( 19.839eV) - 0.6145220E+00 ( 16.722eV) - 0.5873587E+00 ( 15.983eV) - 0.5754289E+00 ( 15.658eV) - 0.5660448E+00 ( 15.403eV) - 0.5563393E+00 ( 15.139eV) - 0.5526274E+00 ( 15.038eV) - 0.5418823E+00 ( 14.745eV) - 0.5357843E+00 ( 14.580eV) - 0.5221740E+00 ( 14.209eV) - 0.5135918E+00 ( 13.976eV) - 0.4885758E+00 ( 13.295eV) - 0.4809426E+00 ( 13.087eV) - 0.4744505E+00 ( 12.911eV) - 0.4567686E+00 ( 12.429eV) - 0.4330421E+00 ( 11.784eV) - 0.4282933E+00 ( 11.655eV) - 0.4223254E+00 ( 11.492eV) - 0.4122118E+00 ( 11.217eV) - 0.3842067E+00 ( 10.455eV) - 0.3661706E+00 ( 9.964eV) - 0.3605645E+00 ( 9.812eV) - 0.3420029E+00 ( 9.306eV) - 0.3334506E+00 ( 9.074eV) - 0.3229656E+00 ( 8.788eV) - 0.3211365E+00 ( 8.739eV) - 0.3110286E+00 ( 8.464eV) - 0.3006243E+00 ( 8.180eV) - 0.2862141E+00 ( 7.788eV) - 0.2428514E+00 ( 6.608eV) - 0.2043939E+00 ( 5.562eV) - 0.1987258E+00 ( 5.408eV) - 0.1893167E+00 ( 5.152eV) - 0.1790751E+00 ( 4.873eV) - 0.1701694E+00 ( 4.631eV) - 0.1548012E+00 ( 4.212eV) - -0.4630895E-01 ( -1.260eV) - -0.8420861E-01 ( -2.291eV) - -0.1091247E+00 ( -2.969eV) - -0.1273231E+00 ( -3.465eV) - -0.1292004E+00 ( -3.516eV) - -0.1439855E+00 ( -3.918eV) - -0.1690498E+00 ( -4.600eV) - -0.2281154E+00 ( -6.207eV) - -0.2441042E+00 ( -6.642eV) - -0.2913589E+00 ( -7.928eV) - -0.3022464E+00 ( -8.225eV) - -0.4000120E+00 ( -10.885eV) + 0.7052729E+00 ( 19.192eV) + 0.6103098E+00 ( 16.608eV) + 0.5790263E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449963E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442686E+00 ( 14.810eV) + 0.5310517E+00 ( 14.451eV) + 0.5159518E+00 ( 14.040eV) + 0.5053658E+00 ( 13.752eV) + 0.4950695E+00 ( 13.472eV) + 0.4710800E+00 ( 12.819eV) + 0.4660164E+00 ( 12.681eV) + 0.4643538E+00 ( 12.636eV) + 0.4330641E+00 ( 11.784eV) + 0.4252650E+00 ( 11.572eV) + 0.4202186E+00 ( 11.435eV) + 0.4038041E+00 ( 10.988eV) + 0.3905653E+00 ( 10.628eV) + 0.3623144E+00 ( 9.859eV) + 0.3542326E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276381E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196373E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007359E+00 ( 8.184eV) + 0.2737424E+00 ( 7.449eV) + 0.2346724E+00 ( 6.386eV) + 0.2101873E+00 ( 5.720eV) + 0.2038371E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830518E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560409E+00 ( 4.246eV) + -0.5589795E-01 ( -1.521eV) + -0.9207468E-01 ( -2.505eV) + -0.1148781E+00 ( -3.126eV) + -0.1289776E+00 ( -3.510eV) + -0.1355792E+00 ( -3.689eV) + -0.1424152E+00 ( -3.875eV) + -0.1743045E+00 ( -4.743eV) + -0.2278768E+00 ( -6.201eV) + -0.2517229E+00 ( -6.850eV) + -0.2836058E+00 ( -7.717eV) + -0.3082767E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) - Total PSPW energy : -0.2085019697E+03 + Total PSPW energy : -0.2085088902E+03 === Spin Contamination === @@ -253790,32 +229239,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00534 -0.00103 -0.00159 ) - 2 Si ( 0.00534 0.00103 0.00159 ) - 3 Si ( 0.00488 0.00869 0.00617 ) - 4 Si ( -0.00488 -0.00869 -0.00617 ) + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00563 -0.00073 0.00016 ) - 7 Mg ( -0.00563 0.00073 -0.00016 ) - 8 O ( -0.01819 0.01657 0.00262 ) - 9 O ( 0.01819 -0.01657 -0.00262 ) - 10 O ( -0.00790 0.00520 -0.01555 ) - 11 O ( 0.00790 -0.00520 0.01555 ) - 12 O ( 0.00820 0.01235 0.00982 ) - 13 O ( -0.00820 -0.01235 -0.00982 ) - 14 O ( 0.00459 0.02483 0.01623 ) - 15 O ( -0.00459 -0.02483 -0.01623 ) - 16 O ( 0.01118 -0.00365 0.01590 ) - 17 O ( -0.01118 0.00365 -0.01590 ) - 18 O ( 0.00298 -0.00136 0.00024 ) - 19 O ( -0.00298 0.00136 -0.00024 ) - 20 H ( 0.00324 0.00576 -0.00121 ) - 21 H ( -0.00324 -0.00576 0.00121 ) + 6 Mg ( 0.00001 0.00035 -0.00102 ) + 7 Mg ( -0.00001 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00920 0.01476 ) + 13 O ( 0.00050 0.00920 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00492 ) + 17 O ( -0.00254 -0.00024 0.00492 ) + 18 O ( -0.00259 0.00807 -0.01176 ) + 19 O ( 0.00259 -0.00807 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.749649E-01 - |F|/nion = 0.356976E-02 - max|Fatom|= 0.300134E-01 ( 1.543eV/Angstrom) + |F| = 0.397276E-01 + |F|/nion = 0.189179E-02 + max|Fatom|= 0.174003E-01 ( 0.895eV/Angstrom) pseudopotential is not correctly formatted: @@ -253842,23 +229291,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00765 0.01232 0.01789 ) - ( 0.02087 -0.01543 -0.00831 ) - ( 0.02853 -0.00845 0.01218 ) + S = ( -0.00256 -0.00051 0.00047 ) + ( -0.00410 0.00045 -0.01539 ) + ( 0.00026 -0.01338 -0.00195 ) =================================================== - |S| = 0.48032E-01 - pressure = 0.147E-02 au - = 0.431E+00 Mbar - = 0.431E+02 GPa - = 0.426E+06 atm + |S| = 0.21063E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm - dE/da = 0.00791 - dE/db = -0.01543 - dE/dc = 0.00818 - dE/dalpha = 0.09453 - dE/dbeta = -0.19185 - dE/dgamma = -0.12010 + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14816 + dE/dbeta = -0.00176 + dE/dgamma = 0.02733 output psi filename:/scratch/talc2/talc2.movecs @@ -253867,45 +229316,41368 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221661E+00 - main loop : 0.555002E+01 - epilogue : 0.391421E-01 - total : 0.581083E+01 - cputime/step: 0.138751E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223097E+00 + main loop : 0.555094E+01 + epilogue : 0.369141E-01 + total : 0.581095E+01 + cputime/step: 0.138773E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.341494E-01 0.853735E-02 - dot products : 0.318651E+00 0.796627E-01 - geodesic : 0.436282E-01 0.109071E-01 - ffm_dgemm : 0.136290E-01 0.340724E-02 - fmf_dgemm : 0.405293E-01 0.101323E-01 - m_diagonalize : 0.236797E-02 0.591993E-03 + FFTs : 0.336657E-01 0.841641E-02 + dot products : 0.348882E+00 0.872205E-01 + geodesic : 0.433836E-01 0.108459E-01 + ffm_dgemm : 0.131099E-01 0.327748E-02 + fmf_dgemm : 0.402508E-01 0.100627E-01 + m_diagonalize : 0.239611E-02 0.599027E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141158E-01 0.352895E-02 - local pseudopotentials : 0.478411E-02 0.119603E-02 - non-local pseudopotentials : 0.533992E+00 0.133498E+00 - hartree potentials : 0.603676E-03 0.150919E-03 - ion-ion interaction : 0.124007E+01 0.310017E+00 - structure factors : 0.314987E-01 0.787467E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.463364E-01 0.115841E-01 - queue fft : 0.183392E+00 0.458481E-01 - queue fft (serial) : 0.100659E+00 0.251647E-01 - queue fft (message passing): 0.682540E-01 0.170635E-01 + exchange correlation : 0.141110E-01 0.352776E-02 + local pseudopotentials : 0.435138E-02 0.108784E-02 + non-local pseudopotentials : 0.565414E+00 0.141354E+00 + hartree potentials : 0.633001E-03 0.158250E-03 + ion-ion interaction : 0.124373E+01 0.310932E+00 + structure factors : 0.309489E-01 0.773722E-02 + phase factors : 0.641346E-04 0.160336E-04 + masking and packing : 0.438781E-01 0.109695E-01 + queue fft : 0.180272E+00 0.450680E-01 + queue fft (serial) : 0.998530E-01 0.249633E-01 + queue fft (message passing): 0.652008E-01 0.163002E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:53:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 10:17:14 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 200 -208.50196971 -1.3D-03 0.27386 0.09137 0.00043 0.00327 10959.8 - ok +@ 157 -208.50889024 -1.4D-07 0.14816 0.04902 0.00000 0.00000 11338.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556942069 48.00000000000000 4.4430579308141205E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289630 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030116E+03 -0.16151E-06 0.20821E-04 + 20 -0.2085030119E+03 -0.29920E-08 0.74474E-08 + 30 -0.2085030120E+03 -0.98885E-09 0.63816E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030120E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423133280E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607304418E+02 ( 0.95986E+00/electron) + exc-corr energy : -0.5250911224E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446877E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660974E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315439E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809621E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214608837E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249941E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820095E+00 + + orbital energies: + 0.7052566E+00 ( 19.191eV) + 0.6101386E+00 ( 16.603eV) + 0.5789386E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591511E+00 ( 15.215eV) + 0.5451833E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443509E+00 ( 14.813eV) + 0.5308988E+00 ( 14.447eV) + 0.5159407E+00 ( 14.040eV) + 0.5053493E+00 ( 13.751eV) + 0.4950069E+00 ( 13.470eV) + 0.4710226E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642391E+00 ( 12.633eV) + 0.4331712E+00 ( 11.787eV) + 0.4253747E+00 ( 11.575eV) + 0.4205144E+00 ( 11.443eV) + 0.4037598E+00 ( 10.987eV) + 0.3904966E+00 ( 10.626eV) + 0.3623806E+00 ( 9.861eV) + 0.3543138E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276663E+00 ( 8.916eV) + 0.3206612E+00 ( 8.726eV) + 0.3195888E+00 ( 8.697eV) + 0.3173942E+00 ( 8.637eV) + 0.3007171E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346857E+00 ( 6.386eV) + 0.2101413E+00 ( 5.718eV) + 0.2038669E+00 ( 5.548eV) + 0.1834044E+00 ( 4.991eV) + 0.1830199E+00 ( 4.980eV) + 0.1676842E+00 ( 4.563eV) + 0.1561051E+00 ( 4.248eV) + -0.5592715E-01 ( -1.522eV) + -0.9214665E-01 ( -2.507eV) + -0.1149102E+00 ( -3.127eV) + -0.1290780E+00 ( -3.512eV) + -0.1355995E+00 ( -3.690eV) + -0.1425075E+00 ( -3.878eV) + -0.1743503E+00 ( -4.744eV) + -0.2279410E+00 ( -6.203eV) + -0.2517849E+00 ( -6.851eV) + -0.2836035E+00 ( -7.717eV) + -0.3082667E+00 ( -8.388eV) + -0.3982361E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030120E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306075E+01 + main loop : 0.838608E+01 + epilogue : 0.371070E-01 + total : 0.114839E+02 + cputime/step: 0.161271E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.664015E-01 0.127695E-02 + dot products : 0.153693E+01 0.295563E-01 + geodesic : 0.145784E+01 0.280353E-01 + ffm_dgemm : 0.274804E+00 0.528469E-02 + fmf_dgemm : 0.121983E+01 0.234583E-01 + m_diagonalize : 0.285590E-01 0.549211E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.184270E+00 0.354366E-02 + local pseudopotentials : 0.566006E-03 0.108847E-04 + non-local pseudopotentials : 0.211771E+01 0.407251E-01 + hartree potentials : 0.824928E-02 0.158640E-03 + ion-ion interaction : 0.891891E+00 0.171517E-01 + structure factors : 0.674875E-01 0.129784E-02 + phase factors : 0.720024E-04 0.138466E-05 + masking and packing : 0.235404E+00 0.452700E-02 + queue fft : 0.242832E+01 0.466985E-01 + queue fft (serial) : 0.131584E+01 0.253047E-01 + queue fft (message passing): 0.904843E+00 0.174008E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:26 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508890 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287098 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088900E+03 -0.18566E-06 0.21211E-04 + 20 -0.2085088904E+03 -0.32549E-08 0.86224E-08 + 30 -0.2085088904E+03 -0.76284E-09 0.10435E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088904E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047535E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607782613E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021088E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453104E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812072E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442469997E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265402751E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215565227E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398166E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046581E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103098E+00 ( 16.608eV) + 0.5790263E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449964E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310516E+00 ( 14.451eV) + 0.5159519E+00 ( 14.040eV) + 0.5053658E+00 ( 13.752eV) + 0.4950695E+00 ( 13.472eV) + 0.4710801E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643537E+00 ( 12.636eV) + 0.4330642E+00 ( 11.784eV) + 0.4252652E+00 ( 11.572eV) + 0.4202186E+00 ( 11.435eV) + 0.4038039E+00 ( 10.988eV) + 0.3905653E+00 ( 10.628eV) + 0.3623144E+00 ( 9.859eV) + 0.3542325E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276381E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196372E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007358E+00 ( 8.184eV) + 0.2737425E+00 ( 7.449eV) + 0.2346724E+00 ( 6.386eV) + 0.2101873E+00 ( 5.720eV) + 0.2038372E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830519E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560408E+00 ( 4.246eV) + -0.5589821E-01 ( -1.521eV) + -0.9207457E-01 ( -2.505eV) + -0.1148781E+00 ( -3.126eV) + -0.1289777E+00 ( -3.510eV) + -0.1355791E+00 ( -3.689eV) + -0.1424152E+00 ( -3.875eV) + -0.1743044E+00 ( -4.743eV) + -0.2278768E+00 ( -6.201eV) + -0.2517230E+00 ( -6.850eV) + -0.2836056E+00 ( -7.717eV) + -0.3082769E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088904E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306163E+01 + main loop : 0.905130E+01 + epilogue : 0.371609E-01 + total : 0.121501E+02 + cputime/step: 0.158795E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.725291E-01 0.127244E-02 + dot products : 0.173675E+01 0.304694E-01 + geodesic : 0.163962E+01 0.287652E-01 + ffm_dgemm : 0.284576E+00 0.499256E-02 + fmf_dgemm : 0.123899E+01 0.217367E-01 + m_diagonalize : 0.292144E-01 0.512533E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.202003E+00 0.354392E-02 + local pseudopotentials : 0.565052E-03 0.991319E-05 + non-local pseudopotentials : 0.226271E+01 0.396967E-01 + hartree potentials : 0.924397E-02 0.162175E-03 + ion-ion interaction : 0.891401E+00 0.156386E-01 + structure factors : 0.712607E-01 0.125019E-02 + phase factors : 0.700951E-04 0.122974E-05 + masking and packing : 0.258235E+00 0.453044E-02 + queue fft : 0.265844E+01 0.466393E-01 + queue fft (serial) : 0.143937E+01 0.252522E-01 + queue fft (message passing): 0.993264E+00 0.174257E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:38 2011 <<< + + -------- + Step 158 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95056269 5.50345503 3.04452088 + 2 Si 14.0000 4.34634079 6.31859184 6.56885519 + 3 Si 14.0000 1.96086828 9.99391373 3.33789157 + 4 Si 14.0000 3.33603520 1.82813314 6.27548450 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19067439 9.13986037 8.72219617 + 7 Mg 12.0000 4.10622909 2.68218650 0.89117990 + 8 O 8.0000 0.10085224 8.29922671 1.64411790 + 9 O 8.0000 5.19605124 3.52282016 7.96925817 + 10 O 8.0000 3.44867019 7.26954663 3.44993614 + 11 O 8.0000 1.84823328 4.55250023 6.16343993 + 12 O 8.0000 0.52765491 5.82978117 9.54991598 + 13 O 8.0000 4.76924857 5.99226569 0.06346009 + 14 O 8.0000 1.25601923 2.13594242 2.34729198 + 15 O 8.0000 4.04088425 9.68610445 7.26608409 + 16 O 8.0000 4.58082591 11.32536682 3.58453640 + 17 O 8.0000 0.71607756 0.49668004 6.02883968 + 18 O 8.0000 0.09935838 7.70087901 5.62597201 + 19 O 8.0000 5.19754510 4.12116785 3.98740406 + 20 H 1.0000 5.56266042 9.28350682 4.86029921 + 21 H 1.0000 -0.26575694 2.53854004 4.75307686 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:38 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287098 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088904E+03 -0.31609E-09 0.28088E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088904E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047528E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607782608E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021095E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453104E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812072E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442469994E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265402875E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215565217E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398175E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046586E+00 + + orbital energies: + 0.7052729E+00 ( 19.192eV) + 0.6103098E+00 ( 16.608eV) + 0.5790263E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449964E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310515E+00 ( 14.451eV) + 0.5159519E+00 ( 14.040eV) + 0.5053658E+00 ( 13.752eV) + 0.4950695E+00 ( 13.472eV) + 0.4710801E+00 ( 12.819eV) + 0.4660164E+00 ( 12.681eV) + 0.4643537E+00 ( 12.636eV) + 0.4330642E+00 ( 11.784eV) + 0.4252652E+00 ( 11.572eV) + 0.4202186E+00 ( 11.435eV) + 0.4038040E+00 ( 10.988eV) + 0.3905653E+00 ( 10.628eV) + 0.3623144E+00 ( 9.859eV) + 0.3542325E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276381E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196372E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007358E+00 ( 8.184eV) + 0.2737424E+00 ( 7.449eV) + 0.2346724E+00 ( 6.386eV) + 0.2101872E+00 ( 5.720eV) + 0.2038372E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830519E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560408E+00 ( 4.246eV) + -0.5589821E-01 ( -1.521eV) + -0.9207457E-01 ( -2.505eV) + -0.1148781E+00 ( -3.126eV) + -0.1289777E+00 ( -3.510eV) + -0.1355791E+00 ( -3.689eV) + -0.1424152E+00 ( -3.875eV) + -0.1743045E+00 ( -4.743eV) + -0.2278768E+00 ( -6.201eV) + -0.2517229E+00 ( -6.850eV) + -0.2836056E+00 ( -7.717eV) + -0.3082769E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088904E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00001 0.00035 -0.00102 ) + 7 Mg ( -0.00001 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00920 0.01476 ) + 13 O ( 0.00050 0.00920 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00807 -0.01176 ) + 19 O ( 0.00259 -0.00807 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397277E-01 + |F|/nion = 0.189180E-02 + max|Fatom|= 0.174002E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00256 -0.00051 0.00047 ) + ( -0.00410 0.00045 -0.01539 ) + ( 0.00026 -0.01338 -0.00195 ) + =================================================== + |S| = 0.21061E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14815 + dE/dbeta = -0.00175 + dE/dgamma = 0.02732 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224024E+00 + main loop : 0.559908E+01 + epilogue : 0.364339E-01 + total : 0.585954E+01 + cputime/step: 0.139977E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.347452E-01 0.868630E-02 + dot products : 0.362442E+00 0.906104E-01 + geodesic : 0.451689E-01 0.112922E-01 + ffm_dgemm : 0.138228E-01 0.345570E-02 + fmf_dgemm : 0.416923E-01 0.104231E-01 + m_diagonalize : 0.239110E-02 0.597775E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141683E-01 0.354207E-02 + local pseudopotentials : 0.437021E-02 0.109255E-02 + non-local pseudopotentials : 0.577255E+00 0.144314E+00 + hartree potentials : 0.666857E-03 0.166714E-03 + ion-ion interaction : 0.125103E+01 0.312758E+00 + structure factors : 0.312684E-01 0.781709E-02 + phase factors : 0.758171E-04 0.189543E-04 + masking and packing : 0.447564E-01 0.111891E-01 + queue fft : 0.187272E+00 0.468181E-01 + queue fft (serial) : 0.101022E+00 0.252554E-01 + queue fft (message passing): 0.702596E-01 0.175649E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 158 -208.50889036 -1.2D-07 0.14815 0.04902 0.00000 0.00000 11368.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556949727 48.00000000000001 4.4430502725845145E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289615 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030115E+03 -0.16056E-06 0.20639E-04 + 20 -0.2085030119E+03 -0.29819E-08 0.73928E-08 + 30 -0.2085030119E+03 -0.98626E-09 0.63679E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030119E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423133202E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303933E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911094E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446914E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660908E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315310E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256808645E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214607867E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249778E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820074E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101384E+00 ( 16.603eV) + 0.5789387E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591512E+00 ( 15.215eV) + 0.5451832E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443510E+00 ( 14.813eV) + 0.5308989E+00 ( 14.447eV) + 0.5159405E+00 ( 14.040eV) + 0.5053495E+00 ( 13.751eV) + 0.4950069E+00 ( 13.470eV) + 0.4710226E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642393E+00 ( 12.633eV) + 0.4331711E+00 ( 11.787eV) + 0.4253743E+00 ( 11.575eV) + 0.4205144E+00 ( 11.443eV) + 0.4037600E+00 ( 10.987eV) + 0.3904965E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543139E+00 ( 9.641eV) + 0.3404153E+00 ( 9.263eV) + 0.3276663E+00 ( 8.916eV) + 0.3206612E+00 ( 8.726eV) + 0.3195889E+00 ( 8.697eV) + 0.3173941E+00 ( 8.637eV) + 0.3007172E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346857E+00 ( 6.386eV) + 0.2101413E+00 ( 5.718eV) + 0.2038667E+00 ( 5.548eV) + 0.1834043E+00 ( 4.991eV) + 0.1830198E+00 ( 4.980eV) + 0.1676842E+00 ( 4.563eV) + 0.1561052E+00 ( 4.248eV) + -0.5592680E-01 ( -1.522eV) + -0.9214677E-01 ( -2.507eV) + -0.1149103E+00 ( -3.127eV) + -0.1290779E+00 ( -3.512eV) + -0.1355997E+00 ( -3.690eV) + -0.1425073E+00 ( -3.878eV) + -0.1743504E+00 ( -4.744eV) + -0.2279410E+00 ( -6.203eV) + -0.2517847E+00 ( -6.851eV) + -0.2836038E+00 ( -7.717eV) + -0.3082666E+00 ( -8.388eV) + -0.3982361E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030119E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307345E+01 + main loop : 0.855425E+01 + epilogue : 0.382049E-01 + total : 0.116659E+02 + cputime/step: 0.161401E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.677707E-01 0.127869E-02 + dot products : 0.160979E+01 0.303733E-01 + geodesic : 0.146255E+01 0.275953E-01 + ffm_dgemm : 0.276075E+00 0.520896E-02 + fmf_dgemm : 0.122310E+01 0.230773E-01 + m_diagonalize : 0.285423E-01 0.538534E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187664E+00 0.354084E-02 + local pseudopotentials : 0.558138E-03 0.105309E-04 + non-local pseudopotentials : 0.222254E+01 0.419348E-01 + hartree potentials : 0.846243E-02 0.159668E-03 + ion-ion interaction : 0.890073E+00 0.167938E-01 + structure factors : 0.688725E-01 0.129948E-02 + phase factors : 0.648499E-04 0.122358E-05 + masking and packing : 0.239094E+00 0.451120E-02 + queue fft : 0.246964E+01 0.465970E-01 + queue fft (serial) : 0.133847E+01 0.252541E-01 + queue fft (message passing): 0.919708E+00 0.173530E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:55 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508890 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287106 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088901E+03 -0.18464E-06 0.21030E-04 + 20 -0.2085088905E+03 -0.32331E-08 0.85491E-08 + 30 -0.2085088905E+03 -0.75349E-09 0.10405E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088905E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047527E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607782814E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021121E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453084E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812089E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470047E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265403191E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215565628E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398205E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046606E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103099E+00 ( 16.608eV) + 0.5790262E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449965E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310514E+00 ( 14.451eV) + 0.5159520E+00 ( 14.040eV) + 0.5053657E+00 ( 13.752eV) + 0.4950694E+00 ( 13.472eV) + 0.4710802E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643536E+00 ( 12.636eV) + 0.4330644E+00 ( 11.784eV) + 0.4252654E+00 ( 11.572eV) + 0.4202186E+00 ( 11.435eV) + 0.4038038E+00 ( 10.988eV) + 0.3905654E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542325E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196371E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007357E+00 ( 8.183eV) + 0.2737425E+00 ( 7.449eV) + 0.2346724E+00 ( 6.386eV) + 0.2101872E+00 ( 5.720eV) + 0.2038373E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830520E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560407E+00 ( 4.246eV) + -0.5589845E-01 ( -1.521eV) + -0.9207447E-01 ( -2.505eV) + -0.1148780E+00 ( -3.126eV) + -0.1289778E+00 ( -3.510eV) + -0.1355790E+00 ( -3.689eV) + -0.1424153E+00 ( -3.875eV) + -0.1743044E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517230E+00 ( -6.850eV) + -0.2836054E+00 ( -7.717eV) + -0.3082770E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088905E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304742E+01 + main loop : 0.899427E+01 + epilogue : 0.365820E-01 + total : 0.120783E+02 + cputime/step: 0.160612E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.707796E-01 0.126392E-02 + dot products : 0.175317E+01 0.313065E-01 + geodesic : 0.163089E+01 0.291231E-01 + ffm_dgemm : 0.285975E+00 0.510669E-02 + fmf_dgemm : 0.123269E+01 0.220123E-01 + m_diagonalize : 0.289514E-01 0.516989E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197607E+00 0.352870E-02 + local pseudopotentials : 0.565052E-03 0.100902E-04 + non-local pseudopotentials : 0.228960E+01 0.408857E-01 + hartree potentials : 0.897932E-02 0.160345E-03 + ion-ion interaction : 0.888073E+00 0.158584E-01 + structure factors : 0.709491E-01 0.126695E-02 + phase factors : 0.660419E-04 0.117932E-05 + masking and packing : 0.251571E+00 0.449233E-02 + queue fft : 0.260307E+01 0.464834E-01 + queue fft (serial) : 0.140479E+01 0.250855E-01 + queue fft (message passing): 0.975355E+00 0.174170E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:08 2011 <<< + + -------- + Step 159 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95056199 5.50345826 3.04452049 + 2 Si 14.0000 4.34634090 6.31859503 6.56885529 + 3 Si 14.0000 1.96087017 9.99391576 3.33789090 + 4 Si 14.0000 3.33603271 1.82813753 6.27548488 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19067144 9.13986237 8.72219302 + 7 Mg 12.0000 4.10623144 2.68219093 0.89118276 + 8 O 8.0000 0.10085238 8.29922752 1.64411790 + 9 O 8.0000 5.19605050 3.52282577 7.96925788 + 10 O 8.0000 3.44867188 7.26954832 3.44993378 + 11 O 8.0000 1.84823100 4.55250498 6.16344200 + 12 O 8.0000 0.52765388 5.82978557 9.54991670 + 13 O 8.0000 4.76924900 5.99226773 0.06345907 + 14 O 8.0000 1.25601879 2.13594317 2.34729161 + 15 O 8.0000 4.04088409 9.68611013 7.26608417 + 16 O 8.0000 4.58082621 11.32537103 3.58453739 + 17 O 8.0000 0.71607668 0.49668227 6.02883839 + 18 O 8.0000 0.09935630 7.70088081 5.62597111 + 19 O 8.0000 5.19754658 4.12117248 3.98740467 + 20 H 1.0000 5.56265950 9.28351455 4.86029863 + 21 H 1.0000 -0.26575662 2.53853875 4.75307714 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:08 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287106 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088905E+03 -0.31405E-09 0.27829E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088905E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047520E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607782809E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021128E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453084E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812089E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470045E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265403314E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215565618E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398214E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046611E+00 + + orbital energies: + 0.7052729E+00 ( 19.192eV) + 0.6103099E+00 ( 16.608eV) + 0.5790262E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586115E+00 ( 15.201eV) + 0.5449965E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310514E+00 ( 14.451eV) + 0.5159520E+00 ( 14.040eV) + 0.5053657E+00 ( 13.752eV) + 0.4950694E+00 ( 13.472eV) + 0.4710802E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643536E+00 ( 12.636eV) + 0.4330644E+00 ( 11.784eV) + 0.4252654E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038038E+00 ( 10.988eV) + 0.3905654E+00 ( 10.628eV) + 0.3623144E+00 ( 9.859eV) + 0.3542325E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196371E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007357E+00 ( 8.183eV) + 0.2737425E+00 ( 7.449eV) + 0.2346725E+00 ( 6.386eV) + 0.2101872E+00 ( 5.720eV) + 0.2038372E+00 ( 5.547eV) + 0.1834684E+00 ( 4.992eV) + 0.1830520E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560407E+00 ( 4.246eV) + -0.5589845E-01 ( -1.521eV) + -0.9207447E-01 ( -2.505eV) + -0.1148780E+00 ( -3.126eV) + -0.1289778E+00 ( -3.510eV) + -0.1355790E+00 ( -3.689eV) + -0.1424153E+00 ( -3.875eV) + -0.1743044E+00 ( -4.743eV) + -0.2278768E+00 ( -6.201eV) + -0.2517230E+00 ( -6.850eV) + -0.2836054E+00 ( -7.717eV) + -0.3082770E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088905E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00001 0.00035 -0.00102 ) + 7 Mg ( -0.00001 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00920 0.01476 ) + 13 O ( 0.00050 0.00920 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397278E-01 + |F|/nion = 0.189180E-02 + max|Fatom|= 0.174001E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00256 -0.00051 0.00047 ) + ( -0.00410 0.00045 -0.01538 ) + ( 0.00026 -0.01338 -0.00195 ) + =================================================== + |S| = 0.21060E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14815 + dE/dbeta = -0.00175 + dE/dgamma = 0.02731 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224089E+00 + main loop : 0.556988E+01 + epilogue : 0.381541E-01 + total : 0.583213E+01 + cputime/step: 0.139247E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338988E-01 0.847471E-02 + dot products : 0.360547E+00 0.901368E-01 + geodesic : 0.441079E-01 0.110270E-01 + ffm_dgemm : 0.133629E-01 0.334072E-02 + fmf_dgemm : 0.410075E-01 0.102519E-01 + m_diagonalize : 0.239706E-02 0.599265E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141070E-01 0.352675E-02 + local pseudopotentials : 0.432014E-02 0.108004E-02 + non-local pseudopotentials : 0.585483E+00 0.146371E+00 + hartree potentials : 0.656843E-03 0.164211E-03 + ion-ion interaction : 0.124360E+01 0.310900E+00 + structure factors : 0.309806E-01 0.774515E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.442641E-01 0.110660E-01 + queue fft : 0.180799E+00 0.451998E-01 + queue fft (serial) : 0.100282E+00 0.250705E-01 + queue fft (message passing): 0.655591E-01 0.163898E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 159 -208.50889047 -1.1D-07 0.14815 0.04902 0.00000 0.00000 11398.0 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556955206 48.00000000000000 4.4430447935894790E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289620 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030116E+03 -0.16040E-06 0.20607E-04 + 20 -0.2085030119E+03 -0.29796E-08 0.73834E-08 + 30 -0.2085030119E+03 -0.98562E-09 0.63643E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030119E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423133162E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303754E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911088E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446928E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660905E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315277E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256808638E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214607509E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249766E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820098E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101384E+00 ( 16.603eV) + 0.5789387E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591512E+00 ( 15.215eV) + 0.5451833E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443510E+00 ( 14.813eV) + 0.5308988E+00 ( 14.447eV) + 0.5159406E+00 ( 14.040eV) + 0.5053494E+00 ( 13.751eV) + 0.4950069E+00 ( 13.470eV) + 0.4710226E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642392E+00 ( 12.633eV) + 0.4331711E+00 ( 11.787eV) + 0.4253744E+00 ( 11.575eV) + 0.4205144E+00 ( 11.443eV) + 0.4037599E+00 ( 10.987eV) + 0.3904965E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543139E+00 ( 9.641eV) + 0.3404153E+00 ( 9.263eV) + 0.3276663E+00 ( 8.916eV) + 0.3206612E+00 ( 8.726eV) + 0.3195889E+00 ( 8.697eV) + 0.3173941E+00 ( 8.637eV) + 0.3007172E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346857E+00 ( 6.386eV) + 0.2101413E+00 ( 5.718eV) + 0.2038668E+00 ( 5.548eV) + 0.1834043E+00 ( 4.991eV) + 0.1830198E+00 ( 4.980eV) + 0.1676842E+00 ( 4.563eV) + 0.1561052E+00 ( 4.248eV) + -0.5592696E-01 ( -1.522eV) + -0.9214671E-01 ( -2.507eV) + -0.1149102E+00 ( -3.127eV) + -0.1290779E+00 ( -3.512eV) + -0.1355996E+00 ( -3.690eV) + -0.1425074E+00 ( -3.878eV) + -0.1743503E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517848E+00 ( -6.851eV) + -0.2836037E+00 ( -7.717eV) + -0.3082666E+00 ( -8.388eV) + -0.3982361E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030119E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305853E+01 + main loop : 0.823633E+01 + epilogue : 0.377610E-01 + total : 0.113326E+02 + cputime/step: 0.155402E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.674472E-01 0.127259E-02 + dot products : 0.147802E+01 0.278873E-01 + geodesic : 0.141675E+01 0.267312E-01 + ffm_dgemm : 0.272481E+00 0.514116E-02 + fmf_dgemm : 0.118557E+01 0.223692E-01 + m_diagonalize : 0.282302E-01 0.532645E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187674E+00 0.354102E-02 + local pseudopotentials : 0.578165E-03 0.109088E-04 + non-local pseudopotentials : 0.205251E+01 0.387266E-01 + hartree potentials : 0.812078E-02 0.153222E-03 + ion-ion interaction : 0.895098E+00 0.168886E-01 + structure factors : 0.673952E-01 0.127161E-02 + phase factors : 0.681877E-04 0.128656E-05 + masking and packing : 0.241384E+00 0.455442E-02 + queue fft : 0.244207E+01 0.460768E-01 + queue fft (serial) : 0.135172E+01 0.255042E-01 + queue fft (message passing): 0.890233E+00 0.167968E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:25 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287113 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088902E+03 -0.18446E-06 0.20997E-04 + 20 -0.2085088906E+03 -0.32309E-08 0.85366E-08 + 30 -0.2085088906E+03 -0.75467E-09 0.10366E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088906E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047525E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783020E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021154E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453066E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812107E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470098E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265403603E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215566040E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398245E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046627E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103099E+00 ( 16.608eV) + 0.5790261E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586114E+00 ( 15.201eV) + 0.5449965E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310513E+00 ( 14.451eV) + 0.5159522E+00 ( 14.040eV) + 0.5053656E+00 ( 13.752eV) + 0.4950693E+00 ( 13.472eV) + 0.4710803E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643535E+00 ( 12.636eV) + 0.4330645E+00 ( 11.784eV) + 0.4252655E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038037E+00 ( 10.988eV) + 0.3905654E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542324E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196371E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007356E+00 ( 8.183eV) + 0.2737425E+00 ( 7.449eV) + 0.2346725E+00 ( 6.386eV) + 0.2101872E+00 ( 5.720eV) + 0.2038374E+00 ( 5.547eV) + 0.1834683E+00 ( 4.992eV) + 0.1830521E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560406E+00 ( 4.246eV) + -0.5589870E-01 ( -1.521eV) + -0.9207439E-01 ( -2.505eV) + -0.1148779E+00 ( -3.126eV) + -0.1289779E+00 ( -3.510eV) + -0.1355788E+00 ( -3.689eV) + -0.1424154E+00 ( -3.875eV) + -0.1743043E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517231E+00 ( -6.850eV) + -0.2836051E+00 ( -7.717eV) + -0.3082771E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088906E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306578E+01 + main loop : 0.960317E+01 + epilogue : 0.374351E-01 + total : 0.127064E+02 + cputime/step: 0.174603E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.705612E-01 0.128293E-02 + dot products : 0.212685E+01 0.386700E-01 + geodesic : 0.169567E+01 0.308303E-01 + ffm_dgemm : 0.297472E+00 0.540859E-02 + fmf_dgemm : 0.126052E+01 0.229186E-01 + m_diagonalize : 0.297587E-01 0.541067E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194861E+00 0.354292E-02 + local pseudopotentials : 0.579119E-03 0.105294E-04 + non-local pseudopotentials : 0.268588E+01 0.488342E-01 + hartree potentials : 0.927186E-02 0.168579E-03 + ion-ion interaction : 0.891986E+00 0.162179E-01 + structure factors : 0.740826E-01 0.134696E-02 + phase factors : 0.770092E-04 0.140017E-05 + masking and packing : 0.263283E+00 0.478697E-02 + queue fft : 0.267025E+01 0.485500E-01 + queue fft (serial) : 0.139682E+01 0.253967E-01 + queue fft (message passing): 0.104208E+01 0.189469E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:37 2011 <<< + + -------- + Step 160 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95056128 5.50346149 3.04452010 + 2 Si 14.0000 4.34634100 6.31859822 6.56885539 + 3 Si 14.0000 1.96087207 9.99391780 3.33789022 + 4 Si 14.0000 3.33603022 1.82814192 6.27548526 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19066850 9.13986437 8.72218988 + 7 Mg 12.0000 4.10623379 2.68219535 0.89118560 + 8 O 8.0000 0.10085252 8.29922834 1.64411789 + 9 O 8.0000 5.19604977 3.52283137 7.96925759 + 10 O 8.0000 3.44867357 7.26955000 3.44993142 + 11 O 8.0000 1.84822872 4.55250971 6.16344406 + 12 O 8.0000 0.52765285 5.82978995 9.54991742 + 13 O 8.0000 4.76924943 5.99226976 0.06345806 + 14 O 8.0000 1.25601836 2.13594392 2.34729125 + 15 O 8.0000 4.04088393 9.68611580 7.26608424 + 16 O 8.0000 4.58082650 11.32537523 3.58453837 + 17 O 8.0000 0.71607579 0.49668449 6.02883711 + 18 O 8.0000 0.09935423 7.70088262 5.62597020 + 19 O 8.0000 5.19754806 4.12117710 3.98740528 + 20 H 1.0000 5.56265859 9.28352225 4.86029806 + 21 H 1.0000 -0.26575631 2.53853746 4.75307742 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:37 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287113 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088906E+03 -0.31238E-09 0.27944E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088906E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047518E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783015E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021161E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453066E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812107E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470095E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265403728E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215566029E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398254E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046632E+00 + + orbital energies: + 0.7052729E+00 ( 19.192eV) + 0.6103099E+00 ( 16.608eV) + 0.5790261E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586114E+00 ( 15.201eV) + 0.5449965E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442685E+00 ( 14.810eV) + 0.5310513E+00 ( 14.451eV) + 0.5159522E+00 ( 14.040eV) + 0.5053656E+00 ( 13.752eV) + 0.4950693E+00 ( 13.472eV) + 0.4710803E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643535E+00 ( 12.636eV) + 0.4330645E+00 ( 11.784eV) + 0.4252655E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038037E+00 ( 10.988eV) + 0.3905654E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542324E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196371E+00 ( 8.698eV) + 0.3173872E+00 ( 8.637eV) + 0.3007356E+00 ( 8.183eV) + 0.2737425E+00 ( 7.449eV) + 0.2346725E+00 ( 6.386eV) + 0.2101872E+00 ( 5.720eV) + 0.2038373E+00 ( 5.547eV) + 0.1834683E+00 ( 4.992eV) + 0.1830521E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560406E+00 ( 4.246eV) + -0.5589870E-01 ( -1.521eV) + -0.9207438E-01 ( -2.505eV) + -0.1148779E+00 ( -3.126eV) + -0.1289779E+00 ( -3.510eV) + -0.1355788E+00 ( -3.689eV) + -0.1424154E+00 ( -3.875eV) + -0.1743043E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517231E+00 ( -6.850eV) + -0.2836052E+00 ( -7.717eV) + -0.3082771E+00 ( -8.389eV) + -0.3982173E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088906E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00920 0.01476 ) + 13 O ( 0.00050 0.00920 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397279E-01 + |F|/nion = 0.189181E-02 + max|Fatom|= 0.174000E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00256 -0.00051 0.00047 ) + ( -0.00410 0.00045 -0.01538 ) + ( 0.00026 -0.01338 -0.00195 ) + =================================================== + |S| = 0.21059E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14814 + dE/dbeta = -0.00175 + dE/dgamma = 0.02729 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224283E+00 + main loop : 0.570023E+01 + epilogue : 0.393538E-01 + total : 0.596387E+01 + cputime/step: 0.142506E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339494E-01 0.848734E-02 + dot products : 0.462890E+00 0.115722E+00 + geodesic : 0.448544E-01 0.112136E-01 + ffm_dgemm : 0.135031E-01 0.337577E-02 + fmf_dgemm : 0.415168E-01 0.103792E-01 + m_diagonalize : 0.244999E-02 0.612497E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141718E-01 0.354296E-02 + local pseudopotentials : 0.433493E-02 0.108373E-02 + non-local pseudopotentials : 0.682081E+00 0.170520E+00 + hartree potentials : 0.655890E-03 0.163972E-03 + ion-ion interaction : 0.125106E+01 0.312765E+00 + structure factors : 0.314910E-01 0.787276E-02 + phase factors : 0.748634E-04 0.187159E-04 + masking and packing : 0.448210E-01 0.112053E-01 + queue fft : 0.187260E+00 0.468150E-01 + queue fft (serial) : 0.101063E+00 0.252658E-01 + queue fft (message passing): 0.703654E-01 0.175914E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:43 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 160 -208.50889058 -1.1D-07 0.14814 0.04902 0.00000 0.00000 11428.0 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556959944 48.00000000000001 4.4430400556905170E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289627 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030117E+03 -0.16032E-06 0.20589E-04 + 20 -0.2085030120E+03 -0.29768E-08 0.73769E-08 + 30 -0.2085030120E+03 -0.98223E-09 0.63603E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030120E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423133119E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303610E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911093E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446938E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660908E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315254E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256808715E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214607221E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249769E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820129E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101384E+00 ( 16.603eV) + 0.5789386E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591511E+00 ( 15.215eV) + 0.5451833E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443510E+00 ( 14.813eV) + 0.5308987E+00 ( 14.447eV) + 0.5159407E+00 ( 14.040eV) + 0.5053494E+00 ( 13.751eV) + 0.4950068E+00 ( 13.470eV) + 0.4710227E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642391E+00 ( 12.633eV) + 0.4331712E+00 ( 11.787eV) + 0.4253745E+00 ( 11.575eV) + 0.4205145E+00 ( 11.443eV) + 0.4037598E+00 ( 10.987eV) + 0.3904966E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543138E+00 ( 9.641eV) + 0.3404153E+00 ( 9.263eV) + 0.3276663E+00 ( 8.916eV) + 0.3206612E+00 ( 8.726eV) + 0.3195888E+00 ( 8.697eV) + 0.3173941E+00 ( 8.637eV) + 0.3007171E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346857E+00 ( 6.386eV) + 0.2101412E+00 ( 5.718eV) + 0.2038669E+00 ( 5.548eV) + 0.1834043E+00 ( 4.991eV) + 0.1830199E+00 ( 4.980eV) + 0.1676842E+00 ( 4.563eV) + 0.1561051E+00 ( 4.248eV) + -0.5592717E-01 ( -1.522eV) + -0.9214663E-01 ( -2.507eV) + -0.1149102E+00 ( -3.127eV) + -0.1290780E+00 ( -3.512eV) + -0.1355995E+00 ( -3.690eV) + -0.1425075E+00 ( -3.878eV) + -0.1743503E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517848E+00 ( -6.851eV) + -0.2836036E+00 ( -7.717eV) + -0.3082667E+00 ( -8.388eV) + -0.3982361E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030120E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307605E+01 + main loop : 0.848079E+01 + epilogue : 0.374160E-01 + total : 0.115943E+02 + cputime/step: 0.163092E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.666034E-01 0.128084E-02 + dot products : 0.159745E+01 0.307202E-01 + geodesic : 0.146146E+01 0.281050E-01 + ffm_dgemm : 0.274740E+00 0.528347E-02 + fmf_dgemm : 0.122177E+01 0.234955E-01 + m_diagonalize : 0.283430E-01 0.545057E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.184003E+00 0.353853E-02 + local pseudopotentials : 0.556946E-03 0.107105E-04 + non-local pseudopotentials : 0.218910E+01 0.420981E-01 + hartree potentials : 0.840330E-02 0.161602E-03 + ion-ion interaction : 0.891793E+00 0.171499E-01 + structure factors : 0.682604E-01 0.131270E-02 + phase factors : 0.679493E-04 0.130672E-05 + masking and packing : 0.235356E+00 0.452607E-02 + queue fft : 0.243618E+01 0.468497E-01 + queue fft (serial) : 0.131420E+01 0.252731E-01 + queue fft (message passing): 0.911842E+00 0.175354E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:55 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287121 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088903E+03 -0.18437E-06 0.20980E-04 + 20 -0.2085088907E+03 -0.32330E-08 0.85308E-08 + 30 -0.2085088907E+03 -0.76018E-09 0.10353E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088907E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047520E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783221E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021187E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453047E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812125E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470148E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265404022E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215566443E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398285E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046650E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103099E+00 ( 16.608eV) + 0.5790261E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586114E+00 ( 15.201eV) + 0.5449966E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442684E+00 ( 14.810eV) + 0.5310512E+00 ( 14.451eV) + 0.5159523E+00 ( 14.040eV) + 0.5053655E+00 ( 13.752eV) + 0.4950693E+00 ( 13.472eV) + 0.4710804E+00 ( 12.819eV) + 0.4660166E+00 ( 12.681eV) + 0.4643534E+00 ( 12.636eV) + 0.4330647E+00 ( 11.784eV) + 0.4252657E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038035E+00 ( 10.988eV) + 0.3905655E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542323E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196370E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007355E+00 ( 8.183eV) + 0.2737426E+00 ( 7.449eV) + 0.2346725E+00 ( 6.386eV) + 0.2101871E+00 ( 5.720eV) + 0.2038375E+00 ( 5.547eV) + 0.1834683E+00 ( 4.992eV) + 0.1830522E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560405E+00 ( 4.246eV) + -0.5589894E-01 ( -1.521eV) + -0.9207430E-01 ( -2.505eV) + -0.1148779E+00 ( -3.126eV) + -0.1289780E+00 ( -3.510eV) + -0.1355787E+00 ( -3.689eV) + -0.1424155E+00 ( -3.875eV) + -0.1743043E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517232E+00 ( -6.850eV) + -0.2836049E+00 ( -7.717eV) + -0.3082773E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088907E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306068E+01 + main loop : 0.902588E+01 + epilogue : 0.376110E-01 + total : 0.121242E+02 + cputime/step: 0.161176E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.712020E-01 0.127146E-02 + dot products : 0.177784E+01 0.317471E-01 + geodesic : 0.163127E+01 0.291299E-01 + ffm_dgemm : 0.285234E+00 0.509346E-02 + fmf_dgemm : 0.122974E+01 0.219596E-01 + m_diagonalize : 0.291178E-01 0.519961E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198533E+00 0.354524E-02 + local pseudopotentials : 0.561953E-03 0.100349E-04 + non-local pseudopotentials : 0.233125E+01 0.416295E-01 + hartree potentials : 0.895762E-02 0.159958E-03 + ion-ion interaction : 0.892223E+00 0.159326E-01 + structure factors : 0.714457E-01 0.127582E-02 + phase factors : 0.779629E-04 0.139219E-05 + masking and packing : 0.250546E+00 0.447404E-02 + queue fft : 0.260003E+01 0.464291E-01 + queue fft (serial) : 0.140963E+01 0.251720E-01 + queue fft (message passing): 0.968891E+00 0.173016E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:07 2011 <<< + + -------- + Step 161 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95056058 5.50346472 3.04451971 + 2 Si 14.0000 4.34634111 6.31860141 6.56885549 + 3 Si 14.0000 1.96087395 9.99391983 3.33788955 + 4 Si 14.0000 3.33602774 1.82814630 6.27548564 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19066556 9.13986637 8.72218674 + 7 Mg 12.0000 4.10623614 2.68219976 0.89118845 + 8 O 8.0000 0.10085266 8.29922916 1.64411789 + 9 O 8.0000 5.19604903 3.52283697 7.96925730 + 10 O 8.0000 3.44867525 7.26955169 3.44992906 + 11 O 8.0000 1.84822645 4.55251444 6.16344613 + 12 O 8.0000 0.52765183 5.82979433 9.54991814 + 13 O 8.0000 4.76924987 5.99227180 0.06345705 + 14 O 8.0000 1.25601792 2.13594466 2.34729088 + 15 O 8.0000 4.04088377 9.68612146 7.26608431 + 16 O 8.0000 4.58082679 11.32537942 3.58453936 + 17 O 8.0000 0.71607490 0.49668670 6.02883583 + 18 O 8.0000 0.09935216 7.70088442 5.62596930 + 19 O 8.0000 5.19754954 4.12118171 3.98740589 + 20 H 1.0000 5.56265769 9.28352995 4.86029749 + 21 H 1.0000 -0.26575599 2.53853618 4.75307770 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:07 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287121 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088907E+03 -0.31390E-09 0.27971E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088907E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047513E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783216E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021194E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453047E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812125E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470146E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265404146E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215566432E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398294E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046655E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103099E+00 ( 16.608eV) + 0.5790261E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586114E+00 ( 15.201eV) + 0.5449966E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442684E+00 ( 14.810eV) + 0.5310512E+00 ( 14.451eV) + 0.5159523E+00 ( 14.040eV) + 0.5053655E+00 ( 13.752eV) + 0.4950693E+00 ( 13.472eV) + 0.4710804E+00 ( 12.819eV) + 0.4660165E+00 ( 12.681eV) + 0.4643534E+00 ( 12.636eV) + 0.4330647E+00 ( 11.784eV) + 0.4252657E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038036E+00 ( 10.988eV) + 0.3905655E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542323E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206690E+00 ( 8.726eV) + 0.3196370E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007355E+00 ( 8.183eV) + 0.2737426E+00 ( 7.449eV) + 0.2346725E+00 ( 6.386eV) + 0.2101871E+00 ( 5.720eV) + 0.2038374E+00 ( 5.547eV) + 0.1834683E+00 ( 4.992eV) + 0.1830522E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560405E+00 ( 4.246eV) + -0.5589894E-01 ( -1.521eV) + -0.9207430E-01 ( -2.505eV) + -0.1148779E+00 ( -3.126eV) + -0.1289780E+00 ( -3.510eV) + -0.1355787E+00 ( -3.689eV) + -0.1424155E+00 ( -3.875eV) + -0.1743043E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517232E+00 ( -6.850eV) + -0.2836050E+00 ( -7.717eV) + -0.3082773E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088907E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00920 0.01476 ) + 13 O ( 0.00050 0.00920 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397280E-01 + |F|/nion = 0.189181E-02 + max|Fatom|= 0.173998E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00256 -0.00051 0.00047 ) + ( -0.00410 0.00045 -0.01538 ) + ( 0.00026 -0.01338 -0.00195 ) + =================================================== + |S| = 0.21057E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14813 + dE/dbeta = -0.00174 + dE/dgamma = 0.02728 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225196E+00 + main loop : 0.562500E+01 + epilogue : 0.378690E-01 + total : 0.588807E+01 + cputime/step: 0.140625E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.347505E-01 0.868762E-02 + dot products : 0.379514E+00 0.948786E-01 + geodesic : 0.461049E-01 0.115262E-01 + ffm_dgemm : 0.134573E-01 0.336432E-02 + fmf_dgemm : 0.416391E-01 0.104098E-01 + m_diagonalize : 0.243020E-02 0.607550E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142090E-01 0.355226E-02 + local pseudopotentials : 0.443673E-02 0.110918E-02 + non-local pseudopotentials : 0.602994E+00 0.150748E+00 + hartree potentials : 0.637293E-03 0.159323E-03 + ion-ion interaction : 0.124883E+01 0.312208E+00 + structure factors : 0.312867E-01 0.782168E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.454197E-01 0.113549E-01 + queue fft : 0.187164E+00 0.467910E-01 + queue fft (serial) : 0.100956E+00 0.252391E-01 + queue fft (message passing): 0.700541E-01 0.175135E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 161 -208.50889070 -1.1D-07 0.14813 0.04902 0.00000 0.00000 11457.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556964510 48.00000000000000 4.4430354904534397E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289634 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030117E+03 -0.16024E-06 0.20573E-04 + 20 -0.2085030120E+03 -0.29779E-08 0.73719E-08 + 30 -0.2085030120E+03 -0.98730E-09 0.63532E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030120E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423133078E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303475E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911100E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446948E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660911E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315233E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256808810E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214606950E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249773E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820161E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101385E+00 ( 16.603eV) + 0.5789386E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591511E+00 ( 15.215eV) + 0.5451833E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443510E+00 ( 14.813eV) + 0.5308986E+00 ( 14.447eV) + 0.5159408E+00 ( 14.040eV) + 0.5053493E+00 ( 13.751eV) + 0.4950067E+00 ( 13.470eV) + 0.4710228E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642391E+00 ( 12.633eV) + 0.4331713E+00 ( 11.787eV) + 0.4253746E+00 ( 11.575eV) + 0.4205145E+00 ( 11.443eV) + 0.4037596E+00 ( 10.987eV) + 0.3904966E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543137E+00 ( 9.641eV) + 0.3404153E+00 ( 9.263eV) + 0.3276663E+00 ( 8.916eV) + 0.3206611E+00 ( 8.726eV) + 0.3195887E+00 ( 8.697eV) + 0.3173942E+00 ( 8.637eV) + 0.3007170E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346857E+00 ( 6.386eV) + 0.2101412E+00 ( 5.718eV) + 0.2038669E+00 ( 5.548eV) + 0.1834043E+00 ( 4.991eV) + 0.1830200E+00 ( 4.980eV) + 0.1676842E+00 ( 4.563eV) + 0.1561050E+00 ( 4.248eV) + -0.5592738E-01 ( -1.522eV) + -0.9214655E-01 ( -2.507eV) + -0.1149101E+00 ( -3.127eV) + -0.1290781E+00 ( -3.512eV) + -0.1355994E+00 ( -3.690eV) + -0.1425075E+00 ( -3.878eV) + -0.1743503E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517848E+00 ( -6.851eV) + -0.2836034E+00 ( -7.717eV) + -0.3082668E+00 ( -8.388eV) + -0.3982361E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030120E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307267E+01 + main loop : 0.857647E+01 + epilogue : 0.367322E-01 + total : 0.116859E+02 + cputime/step: 0.158824E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.682282E-01 0.126349E-02 + dot products : 0.160193E+01 0.296653E-01 + geodesic : 0.145548E+01 0.269534E-01 + ffm_dgemm : 0.273445E+00 0.506379E-02 + fmf_dgemm : 0.121673E+01 0.225320E-01 + m_diagonalize : 0.284765E-01 0.527342E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191133E+00 0.353950E-02 + local pseudopotentials : 0.550032E-03 0.101858E-04 + non-local pseudopotentials : 0.222050E+01 0.411203E-01 + hartree potentials : 0.845861E-02 0.156641E-03 + ion-ion interaction : 0.892207E+00 0.165224E-01 + structure factors : 0.689590E-01 0.127702E-02 + phase factors : 0.579357E-04 0.107288E-05 + masking and packing : 0.242345E+00 0.448787E-02 + queue fft : 0.250812E+01 0.464466E-01 + queue fft (serial) : 0.136769E+01 0.253276E-01 + queue fft (message passing): 0.927734E+00 0.171803E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:25 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287129 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088905E+03 -0.18429E-06 0.20964E-04 + 20 -0.2085088908E+03 -0.32267E-08 0.85241E-08 + 30 -0.2085088908E+03 -0.75204E-09 0.10365E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088908E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047514E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783420E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021220E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453028E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812142E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470198E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265404454E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215566840E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398324E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046674E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103100E+00 ( 16.608eV) + 0.5790260E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586114E+00 ( 15.201eV) + 0.5449967E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442684E+00 ( 14.810eV) + 0.5310511E+00 ( 14.451eV) + 0.5159525E+00 ( 14.040eV) + 0.5053654E+00 ( 13.752eV) + 0.4950692E+00 ( 13.472eV) + 0.4710805E+00 ( 12.819eV) + 0.4660166E+00 ( 12.681eV) + 0.4643533E+00 ( 12.636eV) + 0.4330648E+00 ( 11.784eV) + 0.4252659E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038034E+00 ( 10.988eV) + 0.3905655E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542322E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196369E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007354E+00 ( 8.183eV) + 0.2737426E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101871E+00 ( 5.720eV) + 0.2038375E+00 ( 5.547eV) + 0.1834683E+00 ( 4.992eV) + 0.1830523E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560405E+00 ( 4.246eV) + -0.5589918E-01 ( -1.521eV) + -0.9207421E-01 ( -2.505eV) + -0.1148778E+00 ( -3.126eV) + -0.1289781E+00 ( -3.510eV) + -0.1355785E+00 ( -3.689eV) + -0.1424156E+00 ( -3.875eV) + -0.1743042E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517232E+00 ( -6.850eV) + -0.2836047E+00 ( -7.717eV) + -0.3082774E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088908E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306828E+01 + main loop : 0.906784E+01 + epilogue : 0.386460E-01 + total : 0.121748E+02 + cputime/step: 0.161926E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.711133E-01 0.126988E-02 + dot products : 0.178749E+01 0.319195E-01 + geodesic : 0.164008E+01 0.292872E-01 + ffm_dgemm : 0.286629E+00 0.511837E-02 + fmf_dgemm : 0.123506E+01 0.220546E-01 + m_diagonalize : 0.292790E-01 0.522839E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198422E+00 0.354325E-02 + local pseudopotentials : 0.576019E-03 0.102861E-04 + non-local pseudopotentials : 0.232929E+01 0.415945E-01 + hartree potentials : 0.912547E-02 0.162955E-03 + ion-ion interaction : 0.892130E+00 0.159309E-01 + structure factors : 0.712237E-01 0.127185E-02 + phase factors : 0.612736E-04 0.109417E-05 + masking and packing : 0.252613E+00 0.451094E-02 + queue fft : 0.261575E+01 0.467098E-01 + queue fft (serial) : 0.140856E+01 0.251529E-01 + queue fft (message passing): 0.983245E+00 0.175579E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:37 2011 <<< + + -------- + Step 162 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055988 5.50346794 3.04451932 + 2 Si 14.0000 4.34634123 6.31860460 6.56885558 + 3 Si 14.0000 1.96087584 9.99392186 3.33788888 + 4 Si 14.0000 3.33602526 1.82815068 6.27548602 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19066263 9.13986836 8.72218361 + 7 Mg 12.0000 4.10623848 2.68220417 0.89119130 + 8 O 8.0000 0.10085280 8.29922997 1.64411788 + 9 O 8.0000 5.19604830 3.52284256 7.96925702 + 10 O 8.0000 3.44867693 7.26955337 3.44992671 + 11 O 8.0000 1.84822417 4.55251917 6.16344819 + 12 O 8.0000 0.52765080 5.82979871 9.54991886 + 13 O 8.0000 4.76925030 5.99227383 0.06345604 + 14 O 8.0000 1.25601749 2.13594541 2.34729051 + 15 O 8.0000 4.04088362 9.68612713 7.26608439 + 16 O 8.0000 4.58082709 11.32538362 3.58454035 + 17 O 8.0000 0.71607402 0.49668892 6.02883455 + 18 O 8.0000 0.09935009 7.70088622 5.62596840 + 19 O 8.0000 5.19755102 4.12118632 3.98740650 + 20 H 1.0000 5.56265678 9.28353765 4.86029692 + 21 H 1.0000 -0.26575567 2.53853489 4.75307798 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:37 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.714 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287129 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088908E+03 -0.31136E-09 0.27901E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088908E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047507E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783415E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021226E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453028E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812142E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470196E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265404579E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215566830E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398333E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046679E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103100E+00 ( 16.608eV) + 0.5790260E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586114E+00 ( 15.201eV) + 0.5449967E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442684E+00 ( 14.810eV) + 0.5310511E+00 ( 14.451eV) + 0.5159525E+00 ( 14.040eV) + 0.5053654E+00 ( 13.752eV) + 0.4950692E+00 ( 13.472eV) + 0.4710805E+00 ( 12.819eV) + 0.4660166E+00 ( 12.681eV) + 0.4643533E+00 ( 12.636eV) + 0.4330648E+00 ( 11.784eV) + 0.4252659E+00 ( 11.572eV) + 0.4202187E+00 ( 11.435eV) + 0.4038034E+00 ( 10.988eV) + 0.3905655E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542322E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276382E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196369E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007354E+00 ( 8.183eV) + 0.2737426E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101871E+00 ( 5.720eV) + 0.2038375E+00 ( 5.547eV) + 0.1834683E+00 ( 4.992eV) + 0.1830523E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560405E+00 ( 4.246eV) + -0.5589918E-01 ( -1.521eV) + -0.9207421E-01 ( -2.505eV) + -0.1148778E+00 ( -3.126eV) + -0.1289780E+00 ( -3.510eV) + -0.1355786E+00 ( -3.689eV) + -0.1424155E+00 ( -3.875eV) + -0.1743042E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517232E+00 ( -6.850eV) + -0.2836048E+00 ( -7.717eV) + -0.3082774E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088908E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01476 ) + 13 O ( 0.00050 0.00921 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397281E-01 + |F|/nion = 0.189182E-02 + max|Fatom|= 0.173997E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00409 0.00045 -0.01538 ) + ( 0.00026 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21056E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14812 + dE/dbeta = -0.00174 + dE/dgamma = 0.02727 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224965E+00 + main loop : 0.553279E+01 + epilogue : 0.371671E-01 + total : 0.579492E+01 + cputime/step: 0.138320E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331857E-01 0.829643E-02 + dot products : 0.330224E+00 0.825559E-01 + geodesic : 0.453651E-01 0.113413E-01 + ffm_dgemm : 0.134759E-01 0.336897E-02 + fmf_dgemm : 0.417042E-01 0.104260E-01 + m_diagonalize : 0.241709E-02 0.604272E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141840E-01 0.354600E-02 + local pseudopotentials : 0.444937E-02 0.111234E-02 + non-local pseudopotentials : 0.543680E+00 0.135920E+00 + hartree potentials : 0.681877E-03 0.170469E-03 + ion-ion interaction : 0.124756E+01 0.311889E+00 + structure factors : 0.307653E-01 0.769132E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.441818E-01 0.110455E-01 + queue fft : 0.181815E+00 0.454538E-01 + queue fft (serial) : 0.100942E+00 0.252354E-01 + queue fft (message passing): 0.658855E-01 0.164714E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:43 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 162 -208.50889081 -1.1D-07 0.14812 0.04902 0.00000 0.00000 11487.3 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556970052 48.00000000000000 4.4430299475095580E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289641 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030118E+03 -0.16017E-06 0.20557E-04 + 20 -0.2085030121E+03 -0.29747E-08 0.73673E-08 + 30 -0.2085030121E+03 -0.98332E-09 0.63511E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030121E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423133036E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303330E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911106E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446959E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660914E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315210E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256808889E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214606660E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249778E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820193E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101385E+00 ( 16.603eV) + 0.5789385E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591510E+00 ( 15.215eV) + 0.5451834E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443509E+00 ( 14.813eV) + 0.5308985E+00 ( 14.447eV) + 0.5159409E+00 ( 14.040eV) + 0.5053492E+00 ( 13.751eV) + 0.4950067E+00 ( 13.470eV) + 0.4710229E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642390E+00 ( 12.633eV) + 0.4331714E+00 ( 11.787eV) + 0.4253747E+00 ( 11.575eV) + 0.4205145E+00 ( 11.443eV) + 0.4037595E+00 ( 10.987eV) + 0.3904967E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543136E+00 ( 9.641eV) + 0.3404153E+00 ( 9.263eV) + 0.3276663E+00 ( 8.916eV) + 0.3206611E+00 ( 8.726eV) + 0.3195887E+00 ( 8.697eV) + 0.3173942E+00 ( 8.637eV) + 0.3007169E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346858E+00 ( 6.386eV) + 0.2101412E+00 ( 5.718eV) + 0.2038670E+00 ( 5.548eV) + 0.1834042E+00 ( 4.991eV) + 0.1830201E+00 ( 4.980eV) + 0.1676842E+00 ( 4.563eV) + 0.1561050E+00 ( 4.248eV) + -0.5592760E-01 ( -1.522eV) + -0.9214648E-01 ( -2.507eV) + -0.1149101E+00 ( -3.127eV) + -0.1290781E+00 ( -3.512eV) + -0.1355993E+00 ( -3.690eV) + -0.1425076E+00 ( -3.878eV) + -0.1743502E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517849E+00 ( -6.851eV) + -0.2836033E+00 ( -7.717eV) + -0.3082669E+00 ( -8.388eV) + -0.3982361E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030121E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305889E+01 + main loop : 0.874839E+01 + epilogue : 0.382202E-01 + total : 0.118455E+02 + cputime/step: 0.162007E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.690856E-01 0.127936E-02 + dot products : 0.165730E+01 0.306907E-01 + geodesic : 0.148181E+01 0.274409E-01 + ffm_dgemm : 0.277839E+00 0.514516E-02 + fmf_dgemm : 0.124038E+01 0.229699E-01 + m_diagonalize : 0.282571E-01 0.523280E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190895E+00 0.353509E-02 + local pseudopotentials : 0.588179E-03 0.108922E-04 + non-local pseudopotentials : 0.228595E+01 0.423324E-01 + hartree potentials : 0.868225E-02 0.160782E-03 + ion-ion interaction : 0.891367E+00 0.165068E-01 + structure factors : 0.697370E-01 0.129143E-02 + phase factors : 0.650883E-04 0.120534E-05 + masking and packing : 0.245764E+00 0.455119E-02 + queue fft : 0.254250E+01 0.470833E-01 + queue fft (serial) : 0.136487E+01 0.252755E-01 + queue fft (message passing): 0.957979E+00 0.177404E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:55 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287137 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088906E+03 -0.18421E-06 0.20947E-04 + 20 -0.2085088909E+03 -0.32258E-08 0.85175E-08 + 30 -0.2085088909E+03 -0.88218E-09 0.10338E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088909E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047512E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783623E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021253E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453009E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812160E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470248E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265404860E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215567246E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398364E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046695E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103100E+00 ( 16.608eV) + 0.5790259E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586113E+00 ( 15.201eV) + 0.5449967E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442684E+00 ( 14.810eV) + 0.5310510E+00 ( 14.451eV) + 0.5159526E+00 ( 14.040eV) + 0.5053653E+00 ( 13.752eV) + 0.4950691E+00 ( 13.472eV) + 0.4710805E+00 ( 12.819eV) + 0.4660166E+00 ( 12.681eV) + 0.4643532E+00 ( 12.636eV) + 0.4330650E+00 ( 11.784eV) + 0.4252661E+00 ( 11.572eV) + 0.4202188E+00 ( 11.435eV) + 0.4038033E+00 ( 10.988eV) + 0.3905656E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542321E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196368E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007353E+00 ( 8.183eV) + 0.2737426E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101870E+00 ( 5.720eV) + 0.2038376E+00 ( 5.547eV) + 0.1834682E+00 ( 4.992eV) + 0.1830524E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560404E+00 ( 4.246eV) + -0.5589943E-01 ( -1.521eV) + -0.9207412E-01 ( -2.505eV) + -0.1148777E+00 ( -3.126eV) + -0.1289781E+00 ( -3.510eV) + -0.1355784E+00 ( -3.689eV) + -0.1424156E+00 ( -3.875eV) + -0.1743041E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517233E+00 ( -6.850eV) + -0.2836045E+00 ( -7.717eV) + -0.3082775E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088909E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306420E+01 + main loop : 0.889893E+01 + epilogue : 0.376151E-01 + total : 0.120007E+02 + cputime/step: 0.161799E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.698750E-01 0.127045E-02 + dot products : 0.174488E+01 0.317250E-01 + geodesic : 0.161748E+01 0.294087E-01 + ffm_dgemm : 0.286232E+00 0.520421E-02 + fmf_dgemm : 0.122343E+01 0.222441E-01 + m_diagonalize : 0.292983E-01 0.532696E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194718E+00 0.354033E-02 + local pseudopotentials : 0.684023E-03 0.124368E-04 + non-local pseudopotentials : 0.227425E+01 0.413501E-01 + hartree potentials : 0.892639E-02 0.162298E-03 + ion-ion interaction : 0.890788E+00 0.161961E-01 + structure factors : 0.704873E-01 0.128159E-02 + phase factors : 0.631809E-04 0.114874E-05 + masking and packing : 0.247079E+00 0.449235E-02 + queue fft : 0.255141E+01 0.463892E-01 + queue fft (serial) : 0.138356E+01 0.251557E-01 + queue fft (message passing): 0.950216E+00 0.172767E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:07 2011 <<< + + -------- + Step 163 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055918 5.50347116 3.04451893 + 2 Si 14.0000 4.34634134 6.31860778 6.56885568 + 3 Si 14.0000 1.96087773 9.99392389 3.33788820 + 4 Si 14.0000 3.33602279 1.82815506 6.27548640 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19065970 9.13987036 8.72218047 + 7 Mg 12.0000 4.10624082 2.68220858 0.89119414 + 8 O 8.0000 0.10085295 8.29923079 1.64411788 + 9 O 8.0000 5.19604757 3.52284816 7.96925673 + 10 O 8.0000 3.44867861 7.26955506 3.44992436 + 11 O 8.0000 1.84822190 4.55252389 6.16345025 + 12 O 8.0000 0.52764978 5.82980309 9.54991958 + 13 O 8.0000 4.76925073 5.99227586 0.06345503 + 14 O 8.0000 1.25601706 2.13594616 2.34729015 + 15 O 8.0000 4.04088346 9.68613278 7.26608446 + 16 O 8.0000 4.58082738 11.32538781 3.58454133 + 17 O 8.0000 0.71607313 0.49669114 6.02883328 + 18 O 8.0000 0.09934802 7.70088802 5.62596751 + 19 O 8.0000 5.19755249 4.12119092 3.98740710 + 20 H 1.0000 5.56265587 9.28354533 4.86029635 + 21 H 1.0000 -0.26575535 2.53853361 4.75307826 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:07 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287137 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088909E+03 -0.31480E-09 0.28328E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088909E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047505E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783618E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021259E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020453009E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812160E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470246E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265404987E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215567235E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398373E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046700E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103100E+00 ( 16.608eV) + 0.5790260E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586113E+00 ( 15.201eV) + 0.5449967E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442684E+00 ( 14.810eV) + 0.5310510E+00 ( 14.451eV) + 0.5159526E+00 ( 14.040eV) + 0.5053653E+00 ( 13.752eV) + 0.4950692E+00 ( 13.472eV) + 0.4710805E+00 ( 12.819eV) + 0.4660166E+00 ( 12.681eV) + 0.4643532E+00 ( 12.636eV) + 0.4330649E+00 ( 11.784eV) + 0.4252661E+00 ( 11.572eV) + 0.4202188E+00 ( 11.435eV) + 0.4038033E+00 ( 10.988eV) + 0.3905656E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542321E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196368E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007353E+00 ( 8.183eV) + 0.2737426E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101870E+00 ( 5.720eV) + 0.2038376E+00 ( 5.547eV) + 0.1834682E+00 ( 4.992eV) + 0.1830523E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560404E+00 ( 4.246eV) + -0.5589943E-01 ( -1.521eV) + -0.9207412E-01 ( -2.505eV) + -0.1148777E+00 ( -3.126eV) + -0.1289781E+00 ( -3.510eV) + -0.1355784E+00 ( -3.689eV) + -0.1424156E+00 ( -3.875eV) + -0.1743041E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517233E+00 ( -6.850eV) + -0.2836045E+00 ( -7.717eV) + -0.3082775E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088909E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01476 ) + 13 O ( 0.00050 0.00921 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397282E-01 + |F|/nion = 0.189182E-02 + max|Fatom|= 0.173996E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00409 0.00045 -0.01538 ) + ( 0.00026 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21054E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14811 + dE/dbeta = -0.00174 + dE/dgamma = 0.02726 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223941E+00 + main loop : 0.558048E+01 + epilogue : 0.367792E-01 + total : 0.584120E+01 + cputime/step: 0.139512E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337412E-01 0.843531E-02 + dot products : 0.347807E+00 0.869517E-01 + geodesic : 0.450156E-01 0.112539E-01 + ffm_dgemm : 0.136678E-01 0.341696E-02 + fmf_dgemm : 0.412145E-01 0.103036E-01 + m_diagonalize : 0.241876E-02 0.604689E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141017E-01 0.352544E-02 + local pseudopotentials : 0.461340E-02 0.115335E-02 + non-local pseudopotentials : 0.576844E+00 0.144211E+00 + hartree potentials : 0.668764E-03 0.167191E-03 + ion-ion interaction : 0.124376E+01 0.310941E+00 + structure factors : 0.312445E-01 0.781113E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.450237E-01 0.112559E-01 + queue fft : 0.189399E+00 0.473497E-01 + queue fft (serial) : 0.100775E+00 0.251936E-01 + queue fft (message passing): 0.722523E-01 0.180631E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 163 -208.50889092 -1.1D-07 0.14811 0.04902 0.00000 0.00000 11517.0 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556971944 47.99999999999999 4.4430280560447954E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289647 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030118E+03 -0.16009E-06 0.20541E-04 + 20 -0.2085030121E+03 -0.29737E-08 0.73614E-08 + 30 -0.2085030121E+03 -0.98338E-09 0.63467E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030121E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132994E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303188E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911113E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446969E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660917E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315188E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256808976E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214606377E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249782E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820226E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101385E+00 ( 16.603eV) + 0.5789385E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591510E+00 ( 15.215eV) + 0.5451834E+00 ( 14.835eV) + 0.5445751E+00 ( 14.819eV) + 0.5443509E+00 ( 14.813eV) + 0.5308984E+00 ( 14.447eV) + 0.5159410E+00 ( 14.040eV) + 0.5053491E+00 ( 13.751eV) + 0.4950066E+00 ( 13.470eV) + 0.4710230E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642389E+00 ( 12.633eV) + 0.4331715E+00 ( 11.787eV) + 0.4253748E+00 ( 11.575eV) + 0.4205145E+00 ( 11.443eV) + 0.4037594E+00 ( 10.987eV) + 0.3904967E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543135E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276664E+00 ( 8.916eV) + 0.3206611E+00 ( 8.726eV) + 0.3195886E+00 ( 8.697eV) + 0.3173942E+00 ( 8.637eV) + 0.3007168E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346858E+00 ( 6.386eV) + 0.2101411E+00 ( 5.718eV) + 0.2038671E+00 ( 5.548eV) + 0.1834042E+00 ( 4.991eV) + 0.1830202E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561049E+00 ( 4.248eV) + -0.5592781E-01 ( -1.522eV) + -0.9214640E-01 ( -2.507eV) + -0.1149101E+00 ( -3.127eV) + -0.1290782E+00 ( -3.512eV) + -0.1355992E+00 ( -3.690eV) + -0.1425077E+00 ( -3.878eV) + -0.1743502E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517849E+00 ( -6.851eV) + -0.2836031E+00 ( -7.717eV) + -0.3082670E+00 ( -8.388eV) + -0.3982360E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030121E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306014E+01 + main loop : 0.853900E+01 + epilogue : 0.370781E-01 + total : 0.116362E+02 + cputime/step: 0.161113E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.668755E-01 0.126180E-02 + dot products : 0.160387E+01 0.302617E-01 + geodesic : 0.146174E+01 0.275801E-01 + ffm_dgemm : 0.273463E+00 0.515967E-02 + fmf_dgemm : 0.122472E+01 0.231079E-01 + m_diagonalize : 0.282621E-01 0.533248E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187449E+00 0.353677E-02 + local pseudopotentials : 0.576019E-03 0.108683E-04 + non-local pseudopotentials : 0.221989E+01 0.418847E-01 + hartree potentials : 0.858879E-02 0.162053E-03 + ion-ion interaction : 0.891510E+00 0.168209E-01 + structure factors : 0.690262E-01 0.130238E-02 + phase factors : 0.660419E-04 0.124607E-05 + masking and packing : 0.237027E+00 0.447221E-02 + queue fft : 0.245948E+01 0.464052E-01 + queue fft (serial) : 0.133485E+01 0.251859E-01 + queue fft (message passing): 0.913730E+00 0.172402E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:24 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287144 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088907E+03 -0.18412E-06 0.20932E-04 + 20 -0.2085088910E+03 -0.32227E-08 0.85130E-08 + 30 -0.2085088910E+03 -0.76112E-09 0.10385E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088910E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047500E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783813E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021284E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452991E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812177E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470297E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265405307E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215567627E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398402E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046723E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103101E+00 ( 16.608eV) + 0.5790259E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586113E+00 ( 15.201eV) + 0.5449968E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442683E+00 ( 14.810eV) + 0.5310509E+00 ( 14.451eV) + 0.5159528E+00 ( 14.040eV) + 0.5053652E+00 ( 13.752eV) + 0.4950691E+00 ( 13.472eV) + 0.4710806E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643531E+00 ( 12.636eV) + 0.4330651E+00 ( 11.784eV) + 0.4252663E+00 ( 11.572eV) + 0.4202188E+00 ( 11.435eV) + 0.4038031E+00 ( 10.988eV) + 0.3905657E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542320E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196367E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007351E+00 ( 8.183eV) + 0.2737427E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101870E+00 ( 5.720eV) + 0.2038377E+00 ( 5.547eV) + 0.1834682E+00 ( 4.992eV) + 0.1830524E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560403E+00 ( 4.246eV) + -0.5589967E-01 ( -1.521eV) + -0.9207403E-01 ( -2.505eV) + -0.1148777E+00 ( -3.126eV) + -0.1289782E+00 ( -3.510eV) + -0.1355783E+00 ( -3.689eV) + -0.1424157E+00 ( -3.875eV) + -0.1743041E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517234E+00 ( -6.850eV) + -0.2836043E+00 ( -7.717eV) + -0.3082776E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088910E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306180E+01 + main loop : 0.894616E+01 + epilogue : 0.384929E-01 + total : 0.120465E+02 + cputime/step: 0.159753E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.707376E-01 0.126317E-02 + dot products : 0.174205E+01 0.311080E-01 + geodesic : 0.161637E+01 0.288638E-01 + ffm_dgemm : 0.285227E+00 0.509334E-02 + fmf_dgemm : 0.122649E+01 0.219016E-01 + m_diagonalize : 0.289736E-01 0.517385E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198058E+00 0.353676E-02 + local pseudopotentials : 0.567198E-03 0.101285E-04 + non-local pseudopotentials : 0.227962E+01 0.407074E-01 + hartree potentials : 0.903153E-02 0.161277E-03 + ion-ion interaction : 0.888838E+00 0.158721E-01 + structure factors : 0.706227E-01 0.126112E-02 + phase factors : 0.700951E-04 0.125170E-05 + masking and packing : 0.250827E+00 0.447905E-02 + queue fft : 0.259185E+01 0.462831E-01 + queue fft (serial) : 0.140698E+01 0.251246E-01 + queue fft (message passing): 0.964264E+00 0.172190E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:36 2011 <<< + + -------- + Step 164 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055848 5.50347438 3.04451854 + 2 Si 14.0000 4.34634145 6.31861096 6.56885578 + 3 Si 14.0000 1.96087961 9.99392592 3.33788753 + 4 Si 14.0000 3.33602032 1.82815943 6.27548679 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19065677 9.13987236 8.72217734 + 7 Mg 12.0000 4.10624316 2.68221298 0.89119698 + 8 O 8.0000 0.10085309 8.29923160 1.64411787 + 9 O 8.0000 5.19604684 3.52285374 7.96925645 + 10 O 8.0000 3.44868029 7.26955674 3.44992202 + 11 O 8.0000 1.84821964 4.55252861 6.16345230 + 12 O 8.0000 0.52764876 5.82980746 9.54992029 + 13 O 8.0000 4.76925116 5.99227788 0.06345402 + 14 O 8.0000 1.25601663 2.13594691 2.34728978 + 15 O 8.0000 4.04088330 9.68613844 7.26608453 + 16 O 8.0000 4.58082768 11.32539199 3.58454231 + 17 O 8.0000 0.71607225 0.49669335 6.02883200 + 18 O 8.0000 0.09934596 7.70088982 5.62596661 + 19 O 8.0000 5.19755397 4.12119553 3.98740771 + 20 H 1.0000 5.56265496 9.28355301 4.86029578 + 21 H 1.0000 -0.26575504 2.53853233 4.75307854 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:36 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287144 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088910E+03 -0.31109E-09 0.27581E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088910E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047492E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607783808E+02 ( 0.95995E+00/electron) + exc-corr energy : -0.5251021291E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452991E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812177E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470294E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265405432E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215567617E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398411E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046728E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103100E+00 ( 16.608eV) + 0.5790259E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586113E+00 ( 15.201eV) + 0.5449968E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442683E+00 ( 14.810eV) + 0.5310509E+00 ( 14.451eV) + 0.5159528E+00 ( 14.040eV) + 0.5053653E+00 ( 13.752eV) + 0.4950691E+00 ( 13.472eV) + 0.4710806E+00 ( 12.819eV) + 0.4660166E+00 ( 12.681eV) + 0.4643531E+00 ( 12.636eV) + 0.4330651E+00 ( 11.784eV) + 0.4252663E+00 ( 11.572eV) + 0.4202188E+00 ( 11.435eV) + 0.4038031E+00 ( 10.988eV) + 0.3905657E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542320E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196367E+00 ( 8.698eV) + 0.3173873E+00 ( 8.637eV) + 0.3007351E+00 ( 8.183eV) + 0.2737427E+00 ( 7.449eV) + 0.2346726E+00 ( 6.386eV) + 0.2101870E+00 ( 5.720eV) + 0.2038377E+00 ( 5.547eV) + 0.1834682E+00 ( 4.992eV) + 0.1830524E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560403E+00 ( 4.246eV) + -0.5589967E-01 ( -1.521eV) + -0.9207403E-01 ( -2.505eV) + -0.1148777E+00 ( -3.126eV) + -0.1289782E+00 ( -3.510eV) + -0.1355783E+00 ( -3.689eV) + -0.1424157E+00 ( -3.875eV) + -0.1743041E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517234E+00 ( -6.850eV) + -0.2836043E+00 ( -7.717eV) + -0.3082776E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088910E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00330 0.00327 ) + 11 O ( -0.00391 0.00330 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01476 ) + 13 O ( 0.00050 0.00921 -0.01476 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397283E-01 + |F|/nion = 0.189182E-02 + max|Fatom|= 0.173994E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00409 0.00045 -0.01538 ) + ( 0.00026 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21053E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14811 + dE/dbeta = -0.00173 + dE/dgamma = 0.02725 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223365E+00 + main loop : 0.558803E+01 + epilogue : 0.389402E-01 + total : 0.585034E+01 + cputime/step: 0.139701E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334780E-01 0.836951E-02 + dot products : 0.374066E+00 0.935165E-01 + geodesic : 0.471239E-01 0.117810E-01 + ffm_dgemm : 0.137570E-01 0.343925E-02 + fmf_dgemm : 0.422246E-01 0.105562E-01 + m_diagonalize : 0.251198E-02 0.627995E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140991E-01 0.352478E-02 + local pseudopotentials : 0.444221E-02 0.111055E-02 + non-local pseudopotentials : 0.595186E+00 0.148797E+00 + hartree potentials : 0.687599E-03 0.171900E-03 + ion-ion interaction : 0.124287E+01 0.310717E+00 + structure factors : 0.309498E-01 0.773746E-02 + phase factors : 0.789165E-04 0.197291E-04 + masking and packing : 0.455606E-01 0.113901E-01 + queue fft : 0.186832E+00 0.467079E-01 + queue fft (serial) : 0.100404E+00 0.251009E-01 + queue fft (message passing): 0.703750E-01 0.175937E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 164 -208.50889104 -1.1D-07 0.14811 0.04902 0.00000 0.00000 11546.6 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556981735 47.99999999999999 4.4430182647658967E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289654 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030119E+03 -0.16003E-06 0.20525E-04 + 20 -0.2085030122E+03 -0.29743E-08 0.73578E-08 + 30 -0.2085030122E+03 -0.98697E-09 0.63459E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030122E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132954E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607303054E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911120E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446979E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660921E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315167E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809065E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214606107E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249786E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820256E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101385E+00 ( 16.603eV) + 0.5789384E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591510E+00 ( 15.215eV) + 0.5451834E+00 ( 14.835eV) + 0.5445752E+00 ( 14.819eV) + 0.5443509E+00 ( 14.813eV) + 0.5308983E+00 ( 14.447eV) + 0.5159412E+00 ( 14.040eV) + 0.5053491E+00 ( 13.751eV) + 0.4950066E+00 ( 13.470eV) + 0.4710231E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642388E+00 ( 12.633eV) + 0.4331716E+00 ( 11.787eV) + 0.4253750E+00 ( 11.575eV) + 0.4205145E+00 ( 11.443eV) + 0.4037593E+00 ( 10.987eV) + 0.3904968E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543134E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276664E+00 ( 8.916eV) + 0.3206610E+00 ( 8.726eV) + 0.3195885E+00 ( 8.697eV) + 0.3173942E+00 ( 8.637eV) + 0.3007167E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346858E+00 ( 6.386eV) + 0.2101411E+00 ( 5.718eV) + 0.2038672E+00 ( 5.548eV) + 0.1834042E+00 ( 4.991eV) + 0.1830202E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561049E+00 ( 4.248eV) + -0.5592802E-01 ( -1.522eV) + -0.9214632E-01 ( -2.507eV) + -0.1149100E+00 ( -3.127eV) + -0.1290783E+00 ( -3.512eV) + -0.1355991E+00 ( -3.690eV) + -0.1425078E+00 ( -3.878eV) + -0.1743501E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517850E+00 ( -6.851eV) + -0.2836029E+00 ( -7.717eV) + -0.3082671E+00 ( -8.388eV) + -0.3982360E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030122E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306776E+01 + main loop : 0.871201E+01 + epilogue : 0.368178E-01 + total : 0.118166E+02 + cputime/step: 0.164378E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.671608E-01 0.126719E-02 + dot products : 0.168371E+01 0.317682E-01 + geodesic : 0.146636E+01 0.276673E-01 + ffm_dgemm : 0.273378E+00 0.515807E-02 + fmf_dgemm : 0.122665E+01 0.231443E-01 + m_diagonalize : 0.281639E-01 0.531395E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186484E+00 0.351857E-02 + local pseudopotentials : 0.555992E-03 0.104904E-04 + non-local pseudopotentials : 0.232828E+01 0.439297E-01 + hartree potentials : 0.860429E-02 0.162345E-03 + ion-ion interaction : 0.887233E+00 0.167402E-01 + structure factors : 0.699499E-01 0.131981E-02 + phase factors : 0.689030E-04 0.130006E-05 + masking and packing : 0.241196E+00 0.455087E-02 + queue fft : 0.249976E+01 0.471652E-01 + queue fft (serial) : 0.133137E+01 0.251203E-01 + queue fft (message passing): 0.950279E+00 0.179298E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:54 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287152 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088908E+03 -0.18404E-06 0.20916E-04 + 20 -0.2085088911E+03 -0.32289E-08 0.85069E-08 + 30 -0.2085088911E+03 -0.76155E-09 0.10317E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088911E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047500E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784017E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021317E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452972E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812195E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470347E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265405692E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215568034E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398442E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046742E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103101E+00 ( 16.608eV) + 0.5790258E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586113E+00 ( 15.201eV) + 0.5449969E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442683E+00 ( 14.810eV) + 0.5310507E+00 ( 14.451eV) + 0.5159529E+00 ( 14.040eV) + 0.5053652E+00 ( 13.752eV) + 0.4950690E+00 ( 13.472eV) + 0.4710807E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643530E+00 ( 12.636eV) + 0.4330652E+00 ( 11.784eV) + 0.4252665E+00 ( 11.572eV) + 0.4202188E+00 ( 11.435eV) + 0.4038030E+00 ( 10.988eV) + 0.3905657E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542319E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196366E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007350E+00 ( 8.183eV) + 0.2737427E+00 ( 7.449eV) + 0.2346727E+00 ( 6.386eV) + 0.2101869E+00 ( 5.720eV) + 0.2038378E+00 ( 5.547eV) + 0.1834682E+00 ( 4.992eV) + 0.1830525E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560402E+00 ( 4.246eV) + -0.5589991E-01 ( -1.521eV) + -0.9207394E-01 ( -2.505eV) + -0.1148776E+00 ( -3.126eV) + -0.1289783E+00 ( -3.510eV) + -0.1355781E+00 ( -3.689eV) + -0.1424158E+00 ( -3.875eV) + -0.1743040E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517234E+00 ( -6.850eV) + -0.2836041E+00 ( -7.717eV) + -0.3082778E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088911E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305310E+01 + main loop : 0.893712E+01 + epilogue : 0.373499E-01 + total : 0.120276E+02 + cputime/step: 0.162493E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.689588E-01 0.125380E-02 + dot products : 0.179743E+01 0.326805E-01 + geodesic : 0.162540E+01 0.295527E-01 + ffm_dgemm : 0.285399E+00 0.518907E-02 + fmf_dgemm : 0.121992E+01 0.221804E-01 + m_diagonalize : 0.289533E-01 0.526424E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193926E+00 0.352593E-02 + local pseudopotentials : 0.553131E-03 0.100569E-04 + non-local pseudopotentials : 0.230401E+01 0.418912E-01 + hartree potentials : 0.880885E-02 0.160161E-03 + ion-ion interaction : 0.887057E+00 0.161283E-01 + structure factors : 0.704224E-01 0.128041E-02 + phase factors : 0.629425E-04 0.114441E-05 + masking and packing : 0.248422E+00 0.451676E-02 + queue fft : 0.256037E+01 0.465521E-01 + queue fft (serial) : 0.137701E+01 0.250365E-01 + queue fft (message passing): 0.964499E+00 0.175363E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:06 2011 <<< + + -------- + Step 165 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055778 5.50347760 3.04451815 + 2 Si 14.0000 4.34634156 6.31861414 6.56885588 + 3 Si 14.0000 1.96088149 9.99392794 3.33788686 + 4 Si 14.0000 3.33601785 1.82816380 6.27548717 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19065385 9.13987436 8.72217421 + 7 Mg 12.0000 4.10624549 2.68221738 0.89119982 + 8 O 8.0000 0.10085323 8.29923242 1.64411787 + 9 O 8.0000 5.19604611 3.52285932 7.96925616 + 10 O 8.0000 3.44868197 7.26955842 3.44991967 + 11 O 8.0000 1.84821737 4.55253332 6.16345436 + 12 O 8.0000 0.52764774 5.82981183 9.54992101 + 13 O 8.0000 4.76925160 5.99227991 0.06345302 + 14 O 8.0000 1.25601619 2.13594765 2.34728942 + 15 O 8.0000 4.04088314 9.68614409 7.26608461 + 16 O 8.0000 4.58082797 11.32539618 3.58454330 + 17 O 8.0000 0.71607137 0.49669557 6.02883073 + 18 O 8.0000 0.09934390 7.70089162 5.62596572 + 19 O 8.0000 5.19755544 4.12120012 3.98740831 + 20 H 1.0000 5.56265405 9.28356068 4.86029521 + 21 H 1.0000 -0.26575472 2.53853106 4.75307882 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287152 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088911E+03 -0.31440E-09 0.27961E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088911E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047493E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784011E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021324E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452972E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812195E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470345E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265405817E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215568022E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398451E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046747E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103101E+00 ( 16.608eV) + 0.5790258E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586113E+00 ( 15.201eV) + 0.5449969E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442683E+00 ( 14.810eV) + 0.5310507E+00 ( 14.451eV) + 0.5159529E+00 ( 14.040eV) + 0.5053652E+00 ( 13.752eV) + 0.4950690E+00 ( 13.472eV) + 0.4710807E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643530E+00 ( 12.636eV) + 0.4330652E+00 ( 11.784eV) + 0.4252665E+00 ( 11.572eV) + 0.4202188E+00 ( 11.435eV) + 0.4038030E+00 ( 10.988eV) + 0.3905657E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542319E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196366E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007350E+00 ( 8.183eV) + 0.2737427E+00 ( 7.449eV) + 0.2346727E+00 ( 6.386eV) + 0.2101869E+00 ( 5.720eV) + 0.2038378E+00 ( 5.547eV) + 0.1834682E+00 ( 4.992eV) + 0.1830525E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560402E+00 ( 4.246eV) + -0.5589991E-01 ( -1.521eV) + -0.9207394E-01 ( -2.505eV) + -0.1148776E+00 ( -3.126eV) + -0.1289783E+00 ( -3.510eV) + -0.1355781E+00 ( -3.689eV) + -0.1424158E+00 ( -3.875eV) + -0.1743040E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517234E+00 ( -6.850eV) + -0.2836041E+00 ( -7.717eV) + -0.3082778E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088911E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00004 ) + 4 Si ( -0.00080 0.00005 0.00004 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00301 -0.00785 ) + 15 O ( 0.00057 -0.00301 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00259 0.00808 -0.01176 ) + 19 O ( 0.00259 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397284E-01 + |F|/nion = 0.189183E-02 + max|Fatom|= 0.173993E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00409 0.00045 -0.01538 ) + ( 0.00026 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21051E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00265 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14810 + dE/dbeta = -0.00173 + dE/dgamma = 0.02724 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223069E+00 + main loop : 0.562174E+01 + epilogue : 0.374961E-01 + total : 0.588231E+01 + cputime/step: 0.140544E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.350497E-01 0.876242E-02 + dot products : 0.378481E+00 0.946203E-01 + geodesic : 0.481040E-01 0.120260E-01 + ffm_dgemm : 0.155659E-01 0.389147E-02 + fmf_dgemm : 0.428636E-01 0.107159E-01 + m_diagonalize : 0.253701E-02 0.634253E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140910E-01 0.352275E-02 + local pseudopotentials : 0.442338E-02 0.110584E-02 + non-local pseudopotentials : 0.597939E+00 0.149485E+00 + hartree potentials : 0.688076E-03 0.172019E-03 + ion-ion interaction : 0.124334E+01 0.310835E+00 + structure factors : 0.313952E-01 0.784880E-02 + phase factors : 0.610352E-04 0.152588E-04 + masking and packing : 0.466094E-01 0.116524E-01 + queue fft : 0.198538E+00 0.496344E-01 + queue fft (serial) : 0.101636E+00 0.254091E-01 + queue fft (message passing): 0.793674E-01 0.198418E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 165 -208.50889115 -1.1D-07 0.14810 0.04902 0.00000 0.00000 11576.3 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556984244 48.00000000000001 4.4430157558394967E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289661 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030120E+03 -0.15994E-06 0.20509E-04 + 20 -0.2085030123E+03 -0.29704E-08 0.73519E-08 + 30 -0.2085030123E+03 -0.97978E-09 0.63410E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030123E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132911E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302920E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911126E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446988E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660924E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315146E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809144E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214605841E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249791E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820289E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101386E+00 ( 16.603eV) + 0.5789383E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591509E+00 ( 15.215eV) + 0.5451835E+00 ( 14.835eV) + 0.5445752E+00 ( 14.819eV) + 0.5443509E+00 ( 14.813eV) + 0.5308982E+00 ( 14.447eV) + 0.5159413E+00 ( 14.040eV) + 0.5053490E+00 ( 13.751eV) + 0.4950065E+00 ( 13.470eV) + 0.4710231E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642387E+00 ( 12.633eV) + 0.4331718E+00 ( 11.787eV) + 0.4253751E+00 ( 11.575eV) + 0.4205146E+00 ( 11.443eV) + 0.4037592E+00 ( 10.987eV) + 0.3904969E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543134E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276664E+00 ( 8.916eV) + 0.3206610E+00 ( 8.726eV) + 0.3195884E+00 ( 8.697eV) + 0.3173943E+00 ( 8.637eV) + 0.3007166E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346858E+00 ( 6.386eV) + 0.2101410E+00 ( 5.718eV) + 0.2038672E+00 ( 5.548eV) + 0.1834042E+00 ( 4.991eV) + 0.1830203E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561048E+00 ( 4.248eV) + -0.5592824E-01 ( -1.522eV) + -0.9214624E-01 ( -2.507eV) + -0.1149100E+00 ( -3.127eV) + -0.1290783E+00 ( -3.512eV) + -0.1355989E+00 ( -3.690eV) + -0.1425078E+00 ( -3.878eV) + -0.1743501E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517850E+00 ( -6.851eV) + -0.2836028E+00 ( -7.717eV) + -0.3082672E+00 ( -8.388eV) + -0.3982360E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030123E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306543E+01 + main loop : 0.847230E+01 + epilogue : 0.372279E-01 + total : 0.115750E+02 + cputime/step: 0.156894E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.678253E-01 0.125602E-02 + dot products : 0.155666E+01 0.288271E-01 + geodesic : 0.144639E+01 0.267850E-01 + ffm_dgemm : 0.271292E+00 0.502393E-02 + fmf_dgemm : 0.121146E+01 0.224344E-01 + m_diagonalize : 0.279517E-01 0.517624E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190239E+00 0.352295E-02 + local pseudopotentials : 0.578880E-03 0.107200E-04 + non-local pseudopotentials : 0.216639E+01 0.401183E-01 + hartree potentials : 0.843549E-02 0.156213E-03 + ion-ion interaction : 0.887491E+00 0.164350E-01 + structure factors : 0.683784E-01 0.126627E-02 + phase factors : 0.677109E-04 0.125391E-05 + masking and packing : 0.240377E+00 0.445143E-02 + queue fft : 0.248004E+01 0.459266E-01 + queue fft (serial) : 0.135404E+01 0.250748E-01 + queue fft (message passing): 0.915773E+00 0.169588E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:23 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287160 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088909E+03 -0.18396E-06 0.20900E-04 + 20 -0.2085088913E+03 -0.32214E-08 0.85014E-08 + 30 -0.2085088913E+03 -0.75100E-09 0.10368E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088913E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047489E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784207E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021349E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452954E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812212E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470395E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265406135E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215568413E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398480E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046769E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103101E+00 ( 16.608eV) + 0.5790258E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586112E+00 ( 15.201eV) + 0.5449969E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442683E+00 ( 14.810eV) + 0.5310506E+00 ( 14.451eV) + 0.5159531E+00 ( 14.040eV) + 0.5053651E+00 ( 13.752eV) + 0.4950690E+00 ( 13.472eV) + 0.4710808E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643529E+00 ( 12.636eV) + 0.4330654E+00 ( 11.784eV) + 0.4252666E+00 ( 11.572eV) + 0.4202189E+00 ( 11.435eV) + 0.4038029E+00 ( 10.988eV) + 0.3905658E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542318E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196366E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007349E+00 ( 8.183eV) + 0.2737427E+00 ( 7.449eV) + 0.2346727E+00 ( 6.386eV) + 0.2101869E+00 ( 5.720eV) + 0.2038379E+00 ( 5.547eV) + 0.1834681E+00 ( 4.992eV) + 0.1830526E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560401E+00 ( 4.246eV) + -0.5590016E-01 ( -1.521eV) + -0.9207385E-01 ( -2.505eV) + -0.1148776E+00 ( -3.126eV) + -0.1289784E+00 ( -3.510eV) + -0.1355780E+00 ( -3.689eV) + -0.1424159E+00 ( -3.875eV) + -0.1743039E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517235E+00 ( -6.850eV) + -0.2836039E+00 ( -7.717eV) + -0.3082779E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088913E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304717E+01 + main loop : 0.911210E+01 + epilogue : 0.386031E-01 + total : 0.121979E+02 + cputime/step: 0.159861E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.715926E-01 0.125601E-02 + dot products : 0.176953E+01 0.310445E-01 + geodesic : 0.164160E+01 0.288000E-01 + ffm_dgemm : 0.284966E+00 0.499941E-02 + fmf_dgemm : 0.124282E+01 0.218038E-01 + m_diagonalize : 0.289953E-01 0.508689E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200853E+00 0.352374E-02 + local pseudopotentials : 0.560999E-03 0.984209E-05 + non-local pseudopotentials : 0.231587E+01 0.406292E-01 + hartree potentials : 0.912070E-02 0.160012E-03 + ion-ion interaction : 0.887090E+00 0.155630E-01 + structure factors : 0.710373E-01 0.124627E-02 + phase factors : 0.700951E-04 0.122974E-05 + masking and packing : 0.257463E+00 0.451689E-02 + queue fft : 0.266102E+01 0.466846E-01 + queue fft (serial) : 0.142678E+01 0.250312E-01 + queue fft (message passing): 0.100517E+01 0.176346E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:35 2011 <<< + + -------- + Step 166 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055708 5.50348082 3.04451776 + 2 Si 14.0000 4.34634167 6.31861732 6.56885597 + 3 Si 14.0000 1.96088337 9.99392997 3.33788619 + 4 Si 14.0000 3.33601538 1.82816817 6.27548755 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19065093 9.13987636 8.72217109 + 7 Mg 12.0000 4.10624783 2.68222178 0.89120265 + 8 O 8.0000 0.10085337 8.29923323 1.64411786 + 9 O 8.0000 5.19604538 3.52286490 7.96925588 + 10 O 8.0000 3.44868364 7.26956011 3.44991733 + 11 O 8.0000 1.84821511 4.55253803 6.16345641 + 12 O 8.0000 0.52764673 5.82981620 9.54992173 + 13 O 8.0000 4.76925203 5.99228194 0.06345201 + 14 O 8.0000 1.25601577 2.13594840 2.34728905 + 15 O 8.0000 4.04088299 9.68614974 7.26608468 + 16 O 8.0000 4.58082827 11.32540036 3.58454428 + 17 O 8.0000 0.71607049 0.49669778 6.02882946 + 18 O 8.0000 0.09934184 7.70089342 5.62596482 + 19 O 8.0000 5.19755691 4.12120472 3.98740891 + 20 H 1.0000 5.56265315 9.28356835 4.86029464 + 21 H 1.0000 -0.26575439 2.53852979 4.75307910 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287160 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088913E+03 -0.31253E-09 0.27763E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088913E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047482E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784201E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021356E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452954E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812212E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470393E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265406261E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215568403E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398489E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046774E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103101E+00 ( 16.608eV) + 0.5790258E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586112E+00 ( 15.201eV) + 0.5449969E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442683E+00 ( 14.810eV) + 0.5310506E+00 ( 14.451eV) + 0.5159531E+00 ( 14.040eV) + 0.5053651E+00 ( 13.752eV) + 0.4950690E+00 ( 13.472eV) + 0.4710808E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643529E+00 ( 12.636eV) + 0.4330654E+00 ( 11.784eV) + 0.4252666E+00 ( 11.572eV) + 0.4202189E+00 ( 11.435eV) + 0.4038029E+00 ( 10.988eV) + 0.3905658E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542318E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276383E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196366E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007349E+00 ( 8.183eV) + 0.2737427E+00 ( 7.449eV) + 0.2346727E+00 ( 6.386eV) + 0.2101869E+00 ( 5.720eV) + 0.2038379E+00 ( 5.547eV) + 0.1834681E+00 ( 4.992eV) + 0.1830526E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560401E+00 ( 4.246eV) + -0.5590016E-01 ( -1.521eV) + -0.9207385E-01 ( -2.505eV) + -0.1148775E+00 ( -3.126eV) + -0.1289784E+00 ( -3.510eV) + -0.1355780E+00 ( -3.689eV) + -0.1424159E+00 ( -3.875eV) + -0.1743040E+00 ( -4.743eV) + -0.2278767E+00 ( -6.201eV) + -0.2517235E+00 ( -6.850eV) + -0.2836039E+00 ( -7.717eV) + -0.3082779E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088913E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00005 ) + 4 Si ( -0.00080 0.00005 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00102 ) + 7 Mg ( -0.00002 -0.00035 0.00102 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00087 0.00095 ) + 21 H ( 0.00008 0.00087 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397285E-01 + |F|/nion = 0.189183E-02 + max|Fatom|= 0.173991E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00409 0.00045 -0.01538 ) + ( 0.00026 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21050E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14809 + dE/dbeta = -0.00173 + dE/dgamma = 0.02723 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222522E+00 + main loop : 0.556122E+01 + epilogue : 0.381360E-01 + total : 0.582188E+01 + cputime/step: 0.139030E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.345330E-01 0.863326E-02 + dot products : 0.363499E+00 0.908748E-01 + geodesic : 0.441723E-01 0.110431E-01 + ffm_dgemm : 0.132570E-01 0.331426E-02 + fmf_dgemm : 0.405440E-01 0.101360E-01 + m_diagonalize : 0.240493E-02 0.601232E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140901E-01 0.352252E-02 + local pseudopotentials : 0.450850E-02 0.112712E-02 + non-local pseudopotentials : 0.580585E+00 0.145146E+00 + hartree potentials : 0.678539E-03 0.169635E-03 + ion-ion interaction : 0.124318E+01 0.310795E+00 + structure factors : 0.309544E-01 0.773859E-02 + phase factors : 0.638962E-04 0.159740E-04 + masking and packing : 0.455792E-01 0.113948E-01 + queue fft : 0.180374E+00 0.450934E-01 + queue fft (serial) : 0.996165E-01 0.249041E-01 + queue fft (message passing): 0.655460E-01 0.163865E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:41 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 166 -208.50889126 -1.1D-07 0.14809 0.04902 0.00000 0.00000 11605.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556990083 47.99999999999999 4.4430099173098370E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289668 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030120E+03 -0.15988E-06 0.20493E-04 + 20 -0.2085030123E+03 -0.29700E-08 0.73479E-08 + 30 -0.2085030123E+03 -0.98221E-09 0.63393E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030123E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132870E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302774E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911132E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020446999E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660927E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315123E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809227E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214605547E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249795E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820320E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101386E+00 ( 16.603eV) + 0.5789383E+00 ( 15.754eV) + 0.5644757E+00 ( 15.360eV) + 0.5591509E+00 ( 15.215eV) + 0.5451835E+00 ( 14.835eV) + 0.5445752E+00 ( 14.819eV) + 0.5443509E+00 ( 14.813eV) + 0.5308980E+00 ( 14.447eV) + 0.5159414E+00 ( 14.040eV) + 0.5053489E+00 ( 13.751eV) + 0.4950065E+00 ( 13.470eV) + 0.4710232E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642386E+00 ( 12.633eV) + 0.4331719E+00 ( 11.787eV) + 0.4253752E+00 ( 11.575eV) + 0.4205146E+00 ( 11.443eV) + 0.4037591E+00 ( 10.987eV) + 0.3904969E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543133E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276664E+00 ( 8.916eV) + 0.3206610E+00 ( 8.726eV) + 0.3195884E+00 ( 8.697eV) + 0.3173943E+00 ( 8.637eV) + 0.3007165E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346859E+00 ( 6.386eV) + 0.2101410E+00 ( 5.718eV) + 0.2038673E+00 ( 5.548eV) + 0.1834041E+00 ( 4.991eV) + 0.1830204E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561048E+00 ( 4.248eV) + -0.5592845E-01 ( -1.522eV) + -0.9214616E-01 ( -2.507eV) + -0.1149099E+00 ( -3.127eV) + -0.1290784E+00 ( -3.512eV) + -0.1355988E+00 ( -3.690eV) + -0.1425079E+00 ( -3.878eV) + -0.1743500E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517850E+00 ( -6.851eV) + -0.2836026E+00 ( -7.717eV) + -0.3082673E+00 ( -8.388eV) + -0.3982360E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030123E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306174E+01 + main loop : 0.845213E+01 + epilogue : 0.366890E-01 + total : 0.115506E+02 + cputime/step: 0.159474E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.669878E-01 0.126392E-02 + dot products : 0.157294E+01 0.296781E-01 + geodesic : 0.144592E+01 0.272815E-01 + ffm_dgemm : 0.272191E+00 0.513568E-02 + fmf_dgemm : 0.121212E+01 0.228701E-01 + m_diagonalize : 0.281668E-01 0.531449E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186463E+00 0.351816E-02 + local pseudopotentials : 0.583887E-03 0.110167E-04 + non-local pseudopotentials : 0.217945E+01 0.411217E-01 + hartree potentials : 0.837040E-02 0.157932E-03 + ion-ion interaction : 0.887259E+00 0.167407E-01 + structure factors : 0.680947E-01 0.128481E-02 + phase factors : 0.779629E-04 0.147100E-05 + masking and packing : 0.238777E+00 0.450523E-02 + queue fft : 0.245129E+01 0.462508E-01 + queue fft (serial) : 0.132778E+01 0.250525E-01 + queue fft (message passing): 0.912616E+00 0.172192E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:53 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287168 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088910E+03 -0.18388E-06 0.20884E-04 + 20 -0.2085088914E+03 -0.32190E-08 0.84959E-08 + 30 -0.2085088914E+03 -0.76120E-09 0.10372E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088914E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047482E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784400E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021381E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452936E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812230E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470444E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265406559E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215568800E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398518E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046793E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103102E+00 ( 16.608eV) + 0.5790257E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586112E+00 ( 15.201eV) + 0.5449970E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442682E+00 ( 14.810eV) + 0.5310505E+00 ( 14.451eV) + 0.5159532E+00 ( 14.040eV) + 0.5053650E+00 ( 13.752eV) + 0.4950689E+00 ( 13.472eV) + 0.4710809E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643528E+00 ( 12.636eV) + 0.4330655E+00 ( 11.784eV) + 0.4252668E+00 ( 11.572eV) + 0.4202189E+00 ( 11.435eV) + 0.4038027E+00 ( 10.988eV) + 0.3905658E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542317E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196365E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007348E+00 ( 8.183eV) + 0.2737428E+00 ( 7.449eV) + 0.2346727E+00 ( 6.386eV) + 0.2101868E+00 ( 5.720eV) + 0.2038380E+00 ( 5.547eV) + 0.1834681E+00 ( 4.992eV) + 0.1830527E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560401E+00 ( 4.246eV) + -0.5590040E-01 ( -1.521eV) + -0.9207377E-01 ( -2.505eV) + -0.1148775E+00 ( -3.126eV) + -0.1289785E+00 ( -3.510eV) + -0.1355779E+00 ( -3.689eV) + -0.1424160E+00 ( -3.875eV) + -0.1743039E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517236E+00 ( -6.850eV) + -0.2836037E+00 ( -7.717eV) + -0.3082780E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088914E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304642E+01 + main loop : 0.937837E+01 + epilogue : 0.392861E-01 + total : 0.124641E+02 + cputime/step: 0.167471E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.706882E-01 0.126229E-02 + dot products : 0.196432E+01 0.350771E-01 + geodesic : 0.168936E+01 0.301671E-01 + ffm_dgemm : 0.296927E+00 0.530226E-02 + fmf_dgemm : 0.125576E+01 0.224242E-01 + m_diagonalize : 0.295677E-01 0.527995E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197300E+00 0.352322E-02 + local pseudopotentials : 0.574112E-03 0.102520E-04 + non-local pseudopotentials : 0.249435E+01 0.445419E-01 + hartree potentials : 0.905895E-02 0.161767E-03 + ion-ion interaction : 0.887012E+00 0.158395E-01 + structure factors : 0.728543E-01 0.130097E-02 + phase factors : 0.739098E-04 0.131982E-05 + masking and packing : 0.260504E+00 0.465186E-02 + queue fft : 0.266292E+01 0.475521E-01 + queue fft (serial) : 0.140810E+01 0.251447E-01 + queue fft (message passing): 0.102433E+01 0.182916E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:05 2011 <<< + + -------- + Step 167 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055639 5.50348403 3.04451737 + 2 Si 14.0000 4.34634178 6.31862050 6.56885607 + 3 Si 14.0000 1.96088525 9.99393199 3.33788552 + 4 Si 14.0000 3.33601292 1.82817253 6.27548793 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19064801 9.13987835 8.72216796 + 7 Mg 12.0000 4.10625016 2.68222617 0.89120548 + 8 O 8.0000 0.10085351 8.29923404 1.64411785 + 9 O 8.0000 5.19604466 3.52287048 7.96925559 + 10 O 8.0000 3.44868532 7.26956179 3.44991499 + 11 O 8.0000 1.84821285 4.55254273 6.16345845 + 12 O 8.0000 0.52764571 5.82982056 9.54992244 + 13 O 8.0000 4.76925246 5.99228396 0.06345100 + 14 O 8.0000 1.25601534 2.13594915 2.34728869 + 15 O 8.0000 4.04088283 9.68615538 7.26608476 + 16 O 8.0000 4.58082856 11.32540453 3.58454525 + 17 O 8.0000 0.71606960 0.49669999 6.02882819 + 18 O 8.0000 0.09933979 7.70089522 5.62596393 + 19 O 8.0000 5.19755838 4.12120931 3.98740951 + 20 H 1.0000 5.56265224 9.28357600 4.86029407 + 21 H 1.0000 -0.26575407 2.53852852 4.75307938 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287168 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088914E+03 -0.31118E-09 0.27587E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088914E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047475E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784395E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021388E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452936E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812230E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470441E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265406685E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215568790E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398527E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046798E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103102E+00 ( 16.608eV) + 0.5790257E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586112E+00 ( 15.201eV) + 0.5449970E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442682E+00 ( 14.810eV) + 0.5310505E+00 ( 14.451eV) + 0.5159532E+00 ( 14.040eV) + 0.5053650E+00 ( 13.752eV) + 0.4950689E+00 ( 13.472eV) + 0.4710809E+00 ( 12.819eV) + 0.4660167E+00 ( 12.681eV) + 0.4643528E+00 ( 12.636eV) + 0.4330655E+00 ( 11.784eV) + 0.4252668E+00 ( 11.572eV) + 0.4202189E+00 ( 11.435eV) + 0.4038027E+00 ( 10.988eV) + 0.3905658E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542317E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206689E+00 ( 8.726eV) + 0.3196365E+00 ( 8.698eV) + 0.3173874E+00 ( 8.637eV) + 0.3007348E+00 ( 8.183eV) + 0.2737428E+00 ( 7.449eV) + 0.2346727E+00 ( 6.386eV) + 0.2101868E+00 ( 5.720eV) + 0.2038380E+00 ( 5.547eV) + 0.1834681E+00 ( 4.992eV) + 0.1830527E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560401E+00 ( 4.246eV) + -0.5590040E-01 ( -1.521eV) + -0.9207376E-01 ( -2.505eV) + -0.1148775E+00 ( -3.126eV) + -0.1289785E+00 ( -3.510eV) + -0.1355779E+00 ( -3.689eV) + -0.1424159E+00 ( -3.875eV) + -0.1743039E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517236E+00 ( -6.850eV) + -0.2836037E+00 ( -7.717eV) + -0.3082780E+00 ( -8.389eV) + -0.3982172E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088914E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00005 ) + 4 Si ( -0.00080 0.00005 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397286E-01 + |F|/nion = 0.189184E-02 + max|Fatom|= 0.173990E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00409 0.00045 -0.01538 ) + ( 0.00026 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21049E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14808 + dE/dbeta = -0.00172 + dE/dgamma = 0.02722 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223593E+00 + main loop : 0.568874E+01 + epilogue : 0.375910E-01 + total : 0.594992E+01 + cputime/step: 0.142219E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.353448E-01 0.883621E-02 + dot products : 0.437628E+00 0.109407E+00 + geodesic : 0.490079E-01 0.122520E-01 + ffm_dgemm : 0.145609E-01 0.364023E-02 + fmf_dgemm : 0.445290E-01 0.111322E-01 + m_diagonalize : 0.248408E-02 0.621021E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141020E-01 0.352550E-02 + local pseudopotentials : 0.448585E-02 0.112146E-02 + non-local pseudopotentials : 0.669787E+00 0.167447E+00 + hartree potentials : 0.719070E-03 0.179768E-03 + ion-ion interaction : 0.124286E+01 0.310715E+00 + structure factors : 0.316162E-01 0.790405E-02 + phase factors : 0.686646E-04 0.171661E-04 + masking and packing : 0.466197E-01 0.116549E-01 + queue fft : 0.196848E+00 0.492119E-01 + queue fft (serial) : 0.101691E+00 0.254228E-01 + queue fft (message passing): 0.781314E-01 0.195329E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 167 -208.50889138 -1.1D-07 0.14808 0.04902 0.00000 0.00000 11635.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556996587 48.00000000000000 4.4430034130016338E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289675 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030121E+03 -0.15981E-06 0.20477E-04 + 20 -0.2085030124E+03 -0.29655E-08 0.73437E-08 + 30 -0.2085030124E+03 -0.97320E-09 0.63410E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030124E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132829E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302633E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911139E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447010E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660930E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315101E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809295E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214605265E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249799E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820351E+00 + + orbital energies: + 0.7052564E+00 ( 19.191eV) + 0.6101386E+00 ( 16.603eV) + 0.5789382E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591508E+00 ( 15.215eV) + 0.5451835E+00 ( 14.835eV) + 0.5445752E+00 ( 14.819eV) + 0.5443508E+00 ( 14.813eV) + 0.5308979E+00 ( 14.447eV) + 0.5159415E+00 ( 14.040eV) + 0.5053488E+00 ( 13.751eV) + 0.4950064E+00 ( 13.470eV) + 0.4710233E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642386E+00 ( 12.633eV) + 0.4331720E+00 ( 11.787eV) + 0.4253753E+00 ( 11.575eV) + 0.4205146E+00 ( 11.443eV) + 0.4037589E+00 ( 10.987eV) + 0.3904970E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543132E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276664E+00 ( 8.916eV) + 0.3206610E+00 ( 8.726eV) + 0.3195883E+00 ( 8.697eV) + 0.3173943E+00 ( 8.637eV) + 0.3007164E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346859E+00 ( 6.386eV) + 0.2101410E+00 ( 5.718eV) + 0.2038674E+00 ( 5.548eV) + 0.1834041E+00 ( 4.991eV) + 0.1830205E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561047E+00 ( 4.248eV) + -0.5592867E-01 ( -1.522eV) + -0.9214608E-01 ( -2.507eV) + -0.1149099E+00 ( -3.127eV) + -0.1290785E+00 ( -3.512eV) + -0.1355987E+00 ( -3.690eV) + -0.1425080E+00 ( -3.878eV) + -0.1743500E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517851E+00 ( -6.851eV) + -0.2836025E+00 ( -7.717eV) + -0.3082674E+00 ( -8.388eV) + -0.3982360E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030124E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307855E+01 + main loop : 0.836856E+01 + epilogue : 0.372310E-01 + total : 0.114843E+02 + cputime/step: 0.160934E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.685661E-01 0.131858E-02 + dot products : 0.155844E+01 0.299699E-01 + geodesic : 0.143035E+01 0.275067E-01 + ffm_dgemm : 0.277172E+00 0.533023E-02 + fmf_dgemm : 0.119888E+01 0.230554E-01 + m_diagonalize : 0.283287E-01 0.544782E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183232E+00 0.352369E-02 + local pseudopotentials : 0.591040E-03 0.113661E-04 + non-local pseudopotentials : 0.210218E+01 0.404265E-01 + hartree potentials : 0.776243E-02 0.149278E-03 + ion-ion interaction : 0.887312E+00 0.170637E-01 + structure factors : 0.658875E-01 0.126707E-02 + phase factors : 0.519753E-04 0.999524E-06 + masking and packing : 0.255124E+00 0.490623E-02 + queue fft : 0.249608E+01 0.480016E-01 + queue fft (serial) : 0.134936E+01 0.259492E-01 + queue fft (message passing): 0.942708E+00 0.181290E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:23 2011 <<< + Line search: + step= 1.00 grad=-3.7D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508891 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287175 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088911E+03 -0.18381E-06 0.20868E-04 + 20 -0.2085088915E+03 -0.33453E-08 0.84897E-08 + 30 -0.2085088915E+03 -0.74839E-09 0.10367E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088915E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047479E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784596E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021414E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452918E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812247E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470493E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265406978E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215569193E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398558E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046815E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103102E+00 ( 16.608eV) + 0.5790256E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586112E+00 ( 15.201eV) + 0.5449971E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442682E+00 ( 14.810eV) + 0.5310504E+00 ( 14.451eV) + 0.5159533E+00 ( 14.040eV) + 0.5053649E+00 ( 13.752eV) + 0.4950688E+00 ( 13.472eV) + 0.4710810E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643527E+00 ( 12.636eV) + 0.4330657E+00 ( 11.784eV) + 0.4252670E+00 ( 11.572eV) + 0.4202189E+00 ( 11.435eV) + 0.4038026E+00 ( 10.988eV) + 0.3905659E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542316E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196364E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007347E+00 ( 8.183eV) + 0.2737428E+00 ( 7.449eV) + 0.2346728E+00 ( 6.386eV) + 0.2101868E+00 ( 5.720eV) + 0.2038381E+00 ( 5.547eV) + 0.1834681E+00 ( 4.992eV) + 0.1830528E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560400E+00 ( 4.246eV) + -0.5590064E-01 ( -1.521eV) + -0.9207368E-01 ( -2.505eV) + -0.1148774E+00 ( -3.126eV) + -0.1289786E+00 ( -3.510eV) + -0.1355777E+00 ( -3.689eV) + -0.1424160E+00 ( -3.875eV) + -0.1743038E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517236E+00 ( -6.850eV) + -0.2836035E+00 ( -7.717eV) + -0.3082782E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088915E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304690E+01 + main loop : 0.939919E+01 + epilogue : 0.387750E-01 + total : 0.124849E+02 + cputime/step: 0.167843E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.707810E-01 0.126395E-02 + dot products : 0.198205E+01 0.353937E-01 + geodesic : 0.162346E+01 0.289903E-01 + ffm_dgemm : 0.289147E+00 0.516335E-02 + fmf_dgemm : 0.124365E+01 0.222080E-01 + m_diagonalize : 0.290990E-01 0.519625E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197291E+00 0.352305E-02 + local pseudopotentials : 0.565052E-03 0.100902E-04 + non-local pseudopotentials : 0.256640E+01 0.458285E-01 + hartree potentials : 0.908566E-02 0.162244E-03 + ion-ion interaction : 0.887193E+00 0.158427E-01 + structure factors : 0.730579E-01 0.130461E-02 + phase factors : 0.679493E-04 0.121338E-05 + masking and packing : 0.263288E+00 0.470156E-02 + queue fft : 0.268759E+01 0.479928E-01 + queue fft (serial) : 0.140951E+01 0.251699E-01 + queue fft (message passing): 0.104516E+01 0.186635E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:35 2011 <<< + + -------- + Step 168 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055569 5.50348724 3.04451699 + 2 Si 14.0000 4.34634190 6.31862367 6.56885617 + 3 Si 14.0000 1.96088713 9.99393401 3.33788485 + 4 Si 14.0000 3.33601046 1.82817689 6.27548831 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19064510 9.13988035 8.72216484 + 7 Mg 12.0000 4.10625248 2.68223056 0.89120832 + 8 O 8.0000 0.10085366 8.29923486 1.64411785 + 9 O 8.0000 5.19604393 3.52287605 7.96925531 + 10 O 8.0000 3.44868699 7.26956348 3.44991266 + 11 O 8.0000 1.84821059 4.55254743 6.16346050 + 12 O 8.0000 0.52764470 5.82982493 9.54992316 + 13 O 8.0000 4.76925289 5.99228598 0.06345000 + 14 O 8.0000 1.25601491 2.13594989 2.34728833 + 15 O 8.0000 4.04088268 9.68616102 7.26608483 + 16 O 8.0000 4.58082886 11.32540871 3.58454623 + 17 O 8.0000 0.71606872 0.49670220 6.02882692 + 18 O 8.0000 0.09933774 7.70089702 5.62596304 + 19 O 8.0000 5.19755985 4.12121389 3.98741011 + 20 H 1.0000 5.56265134 9.28358366 4.86029350 + 21 H 1.0000 -0.26575375 2.53852725 4.75307966 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287175 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088915E+03 -0.42952E-09 0.26990E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088915E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047472E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784591E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021421E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452918E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812247E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470490E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265407103E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215569183E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398566E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046820E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103102E+00 ( 16.608eV) + 0.5790256E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586112E+00 ( 15.201eV) + 0.5449971E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442682E+00 ( 14.810eV) + 0.5310504E+00 ( 14.451eV) + 0.5159533E+00 ( 14.040eV) + 0.5053649E+00 ( 13.752eV) + 0.4950688E+00 ( 13.472eV) + 0.4710810E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643527E+00 ( 12.636eV) + 0.4330657E+00 ( 11.784eV) + 0.4252670E+00 ( 11.572eV) + 0.4202189E+00 ( 11.435eV) + 0.4038026E+00 ( 10.988eV) + 0.3905659E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542316E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196364E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007347E+00 ( 8.183eV) + 0.2737428E+00 ( 7.449eV) + 0.2346728E+00 ( 6.386eV) + 0.2101868E+00 ( 5.720eV) + 0.2038381E+00 ( 5.547eV) + 0.1834681E+00 ( 4.992eV) + 0.1830528E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560400E+00 ( 4.246eV) + -0.5590064E-01 ( -1.521eV) + -0.9207368E-01 ( -2.505eV) + -0.1148774E+00 ( -3.126eV) + -0.1289786E+00 ( -3.510eV) + -0.1355777E+00 ( -3.689eV) + -0.1424160E+00 ( -3.875eV) + -0.1743038E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517236E+00 ( -6.850eV) + -0.2836035E+00 ( -7.717eV) + -0.3082782E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088915E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00005 -0.00005 ) + 4 Si ( -0.00080 0.00005 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00024 -0.00493 ) + 17 O ( -0.00254 -0.00024 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397287E-01 + |F|/nion = 0.189184E-02 + max|Fatom|= 0.173989E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00408 0.00045 -0.01538 ) + ( 0.00025 -0.01337 -0.00195 ) + =================================================== + |S| = 0.21047E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14807 + dE/dbeta = -0.00172 + dE/dgamma = 0.02721 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224542E+00 + main loop : 0.564337E+01 + epilogue : 0.369160E-01 + total : 0.590483E+01 + cputime/step: 0.141084E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339677E-01 0.849193E-02 + dot products : 0.397748E+00 0.994371E-01 + geodesic : 0.863721E-01 0.215930E-01 + ffm_dgemm : 0.158510E-01 0.396276E-02 + fmf_dgemm : 0.420549E-01 0.105137E-01 + m_diagonalize : 0.250196E-02 0.625491E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140877E-01 0.352192E-02 + local pseudopotentials : 0.449586E-02 0.112396E-02 + non-local pseudopotentials : 0.595166E+00 0.148792E+00 + hartree potentials : 0.663280E-03 0.165820E-03 + ion-ion interaction : 0.124433E+01 0.311083E+00 + structure factors : 0.314515E-01 0.786287E-02 + phase factors : 0.829697E-04 0.207424E-04 + masking and packing : 0.452433E-01 0.113108E-01 + queue fft : 0.190253E+00 0.475633E-01 + queue fft (serial) : 0.100680E+00 0.251701E-01 + queue fft (message passing): 0.729883E-01 0.182471E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:41 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 168 -208.50889149 -1.1D-07 0.14807 0.04902 0.00000 0.00000 11665.8 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995556997786 48.00000000000000 4.4430022143160386E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289681 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030121E+03 -0.15973E-06 0.20461E-04 + 20 -0.2085030124E+03 -0.29661E-08 0.73386E-08 + 30 -0.2085030125E+03 -0.97776E-09 0.63386E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030125E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132788E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302490E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911145E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447020E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660933E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315078E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809375E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214604981E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249803E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820383E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101386E+00 ( 16.603eV) + 0.5789382E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591508E+00 ( 15.215eV) + 0.5451836E+00 ( 14.835eV) + 0.5445752E+00 ( 14.819eV) + 0.5443508E+00 ( 14.813eV) + 0.5308978E+00 ( 14.447eV) + 0.5159416E+00 ( 14.040eV) + 0.5053488E+00 ( 13.751eV) + 0.4950063E+00 ( 13.470eV) + 0.4710234E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642385E+00 ( 12.633eV) + 0.4331721E+00 ( 11.787eV) + 0.4253754E+00 ( 11.575eV) + 0.4205146E+00 ( 11.443eV) + 0.4037588E+00 ( 10.987eV) + 0.3904970E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543131E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276664E+00 ( 8.916eV) + 0.3206609E+00 ( 8.726eV) + 0.3195882E+00 ( 8.697eV) + 0.3173943E+00 ( 8.637eV) + 0.3007163E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346859E+00 ( 6.386eV) + 0.2101409E+00 ( 5.718eV) + 0.2038675E+00 ( 5.548eV) + 0.1834041E+00 ( 4.991eV) + 0.1830206E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561046E+00 ( 4.248eV) + -0.5592888E-01 ( -1.522eV) + -0.9214600E-01 ( -2.507eV) + -0.1149099E+00 ( -3.127eV) + -0.1290785E+00 ( -3.512eV) + -0.1355986E+00 ( -3.690eV) + -0.1425081E+00 ( -3.878eV) + -0.1743499E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517851E+00 ( -6.851eV) + -0.2836023E+00 ( -7.717eV) + -0.3082675E+00 ( -8.388eV) + -0.3982360E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030125E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306655E+01 + main loop : 0.913429E+01 + epilogue : 0.373271E-01 + total : 0.122382E+02 + cputime/step: 0.172345E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.676522E-01 0.127646E-02 + dot products : 0.195728E+01 0.369298E-01 + geodesic : 0.150354E+01 0.283687E-01 + ffm_dgemm : 0.284213E+00 0.536251E-02 + fmf_dgemm : 0.124911E+01 0.235682E-01 + m_diagonalize : 0.290854E-01 0.548781E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186433E+00 0.351761E-02 + local pseudopotentials : 0.588894E-03 0.111112E-04 + non-local pseudopotentials : 0.262223E+01 0.494761E-01 + hartree potentials : 0.849509E-02 0.160285E-03 + ion-ion interaction : 0.887056E+00 0.167369E-01 + structure factors : 0.719059E-01 0.135671E-02 + phase factors : 0.662804E-04 0.125057E-05 + masking and packing : 0.249285E+00 0.470349E-02 + queue fft : 0.254314E+01 0.479838E-01 + queue fft (serial) : 0.133741E+01 0.252342E-01 + queue fft (message passing): 0.983078E+00 0.185487E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:53 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503012 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287183 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088912E+03 -0.18372E-06 0.20852E-04 + 20 -0.2085088916E+03 -0.32157E-08 0.84850E-08 + 30 -0.2085088916E+03 -0.89173E-09 0.10315E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088916E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047477E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784793E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021446E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452899E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812264E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470542E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265407375E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215569585E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398597E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046835E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103102E+00 ( 16.608eV) + 0.5790256E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586111E+00 ( 15.201eV) + 0.5449971E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442682E+00 ( 14.810eV) + 0.5310503E+00 ( 14.451eV) + 0.5159535E+00 ( 14.040eV) + 0.5053648E+00 ( 13.752eV) + 0.4950688E+00 ( 13.472eV) + 0.4710811E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643525E+00 ( 12.636eV) + 0.4330658E+00 ( 11.784eV) + 0.4252672E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038024E+00 ( 10.988eV) + 0.3905659E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542316E+00 ( 9.639eV) + 0.3404545E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196363E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007346E+00 ( 8.183eV) + 0.2737428E+00 ( 7.449eV) + 0.2346728E+00 ( 6.386eV) + 0.2101868E+00 ( 5.720eV) + 0.2038382E+00 ( 5.547eV) + 0.1834680E+00 ( 4.992eV) + 0.1830529E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560399E+00 ( 4.246eV) + -0.5590088E-01 ( -1.521eV) + -0.9207359E-01 ( -2.505eV) + -0.1148774E+00 ( -3.126eV) + -0.1289787E+00 ( -3.510eV) + -0.1355776E+00 ( -3.689eV) + -0.1424161E+00 ( -3.875eV) + -0.1743037E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517237E+00 ( -6.850eV) + -0.2836033E+00 ( -7.717eV) + -0.3082783E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088916E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304438E+01 + main loop : 0.889407E+01 + epilogue : 0.372961E-01 + total : 0.119758E+02 + cputime/step: 0.161710E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.696082E-01 0.126560E-02 + dot products : 0.178467E+01 0.324486E-01 + geodesic : 0.160970E+01 0.292673E-01 + ffm_dgemm : 0.288183E+00 0.523969E-02 + fmf_dgemm : 0.120254E+01 0.218644E-01 + m_diagonalize : 0.290573E-01 0.528314E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193922E+00 0.352585E-02 + local pseudopotentials : 0.575066E-03 0.104557E-04 + non-local pseudopotentials : 0.229856E+01 0.417919E-01 + hartree potentials : 0.863266E-02 0.156957E-03 + ion-ion interaction : 0.888148E+00 0.161481E-01 + structure factors : 0.702455E-01 0.127719E-02 + phase factors : 0.689030E-04 0.125278E-05 + masking and packing : 0.254602E+00 0.462913E-02 + queue fft : 0.257121E+01 0.467493E-01 + queue fft (serial) : 0.139129E+01 0.252963E-01 + queue fft (message passing): 0.966271E+00 0.175686E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:05 2011 <<< + + -------- + Step 169 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055500 5.50349045 3.04451660 + 2 Si 14.0000 4.34634201 6.31862684 6.56885627 + 3 Si 14.0000 1.96088900 9.99393604 3.33788418 + 4 Si 14.0000 3.33600800 1.82818125 6.27548869 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19064219 9.13988235 8.72216172 + 7 Mg 12.0000 4.10625481 2.68223494 0.89121114 + 8 O 8.0000 0.10085380 8.29923567 1.64411784 + 9 O 8.0000 5.19604321 3.52288162 7.96925503 + 10 O 8.0000 3.44868866 7.26956516 3.44991032 + 11 O 8.0000 1.84820834 4.55255213 6.16346254 + 12 O 8.0000 0.52764368 5.82982928 9.54992387 + 13 O 8.0000 4.76925332 5.99228800 0.06344900 + 14 O 8.0000 1.25601448 2.13595064 2.34728796 + 15 O 8.0000 4.04088252 9.68616665 7.26608490 + 16 O 8.0000 4.58082916 11.32541288 3.58454721 + 17 O 8.0000 0.71606785 0.49670441 6.02882566 + 18 O 8.0000 0.09933569 7.70089882 5.62596215 + 19 O 8.0000 5.19756132 4.12121847 3.98741071 + 20 H 1.0000 5.56265043 9.28359130 4.86029293 + 21 H 1.0000 -0.26575343 2.53852599 4.75307994 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287183 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088916E+03 -0.31424E-09 0.28232E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088916E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047469E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784787E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021453E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452899E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812264E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470539E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265407503E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215569574E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398606E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046841E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103102E+00 ( 16.608eV) + 0.5790256E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586111E+00 ( 15.201eV) + 0.5449971E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442681E+00 ( 14.810eV) + 0.5310503E+00 ( 14.451eV) + 0.5159535E+00 ( 14.040eV) + 0.5053648E+00 ( 13.752eV) + 0.4950688E+00 ( 13.472eV) + 0.4710811E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643526E+00 ( 12.636eV) + 0.4330658E+00 ( 11.784eV) + 0.4252672E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038025E+00 ( 10.988eV) + 0.3905659E+00 ( 10.628eV) + 0.3623145E+00 ( 9.859eV) + 0.3542316E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196363E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007346E+00 ( 8.183eV) + 0.2737428E+00 ( 7.449eV) + 0.2346728E+00 ( 6.386eV) + 0.2101867E+00 ( 5.720eV) + 0.2038382E+00 ( 5.547eV) + 0.1834680E+00 ( 4.992eV) + 0.1830529E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560399E+00 ( 4.246eV) + -0.5590088E-01 ( -1.521eV) + -0.9207359E-01 ( -2.505eV) + -0.1148773E+00 ( -3.126eV) + -0.1289787E+00 ( -3.510eV) + -0.1355776E+00 ( -3.689eV) + -0.1424161E+00 ( -3.875eV) + -0.1743038E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517237E+00 ( -6.850eV) + -0.2836033E+00 ( -7.717eV) + -0.3082783E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088916E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00115 ) + 2 Si ( 0.00071 0.00036 -0.00115 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397288E-01 + |F|/nion = 0.189185E-02 + max|Fatom|= 0.173987E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00408 0.00045 -0.01538 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21046E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14807 + dE/dbeta = -0.00172 + dE/dgamma = 0.02720 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224562E+00 + main loop : 0.570442E+01 + epilogue : 0.388601E-01 + total : 0.596784E+01 + cputime/step: 0.142611E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.351465E-01 0.878662E-02 + dot products : 0.466137E+00 0.116534E+00 + geodesic : 0.463498E-01 0.115874E-01 + ffm_dgemm : 0.142429E-01 0.356072E-02 + fmf_dgemm : 0.425937E-01 0.106484E-01 + m_diagonalize : 0.241208E-02 0.603020E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140929E-01 0.352323E-02 + local pseudopotentials : 0.438786E-02 0.109696E-02 + non-local pseudopotentials : 0.702248E+00 0.175562E+00 + hartree potentials : 0.721931E-03 0.180483E-03 + ion-ion interaction : 0.124288E+01 0.310719E+00 + structure factors : 0.314515E-01 0.786287E-02 + phase factors : 0.681877E-04 0.170469E-04 + masking and packing : 0.456688E-01 0.114172E-01 + queue fft : 0.190732E+00 0.476830E-01 + queue fft (serial) : 0.100468E+00 0.251170E-01 + queue fft (message passing): 0.738468E-01 0.184617E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 169 -208.50889160 -1.1D-07 0.14807 0.04902 0.00000 0.00000 11696.0 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557001847 48.00000000000000 4.4429981528537610E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289688 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030122E+03 -0.15966E-06 0.20446E-04 + 20 -0.2085030125E+03 -0.29663E-08 0.73326E-08 + 30 -0.2085030125E+03 -0.98173E-09 0.63308E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030125E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132745E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302345E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911151E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447031E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660936E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315055E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809465E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214604691E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249807E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820415E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101387E+00 ( 16.603eV) + 0.5789381E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591508E+00 ( 15.215eV) + 0.5451836E+00 ( 14.835eV) + 0.5445752E+00 ( 14.819eV) + 0.5443508E+00 ( 14.813eV) + 0.5308977E+00 ( 14.447eV) + 0.5159417E+00 ( 14.040eV) + 0.5053487E+00 ( 13.751eV) + 0.4950063E+00 ( 13.470eV) + 0.4710235E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642384E+00 ( 12.633eV) + 0.4331722E+00 ( 11.787eV) + 0.4253755E+00 ( 11.575eV) + 0.4205146E+00 ( 11.443eV) + 0.4037587E+00 ( 10.987eV) + 0.3904971E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543130E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276665E+00 ( 8.916eV) + 0.3206609E+00 ( 8.726eV) + 0.3195882E+00 ( 8.697eV) + 0.3173943E+00 ( 8.637eV) + 0.3007162E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346859E+00 ( 6.386eV) + 0.2101409E+00 ( 5.718eV) + 0.2038675E+00 ( 5.548eV) + 0.1834041E+00 ( 4.991eV) + 0.1830207E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561046E+00 ( 4.248eV) + -0.5592909E-01 ( -1.522eV) + -0.9214592E-01 ( -2.507eV) + -0.1149098E+00 ( -3.127eV) + -0.1290786E+00 ( -3.512eV) + -0.1355985E+00 ( -3.690eV) + -0.1425081E+00 ( -3.878eV) + -0.1743499E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517852E+00 ( -6.851eV) + -0.2836021E+00 ( -7.717eV) + -0.3082676E+00 ( -8.388eV) + -0.3982359E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030125E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306107E+01 + main loop : 0.892332E+01 + epilogue : 0.371559E-01 + total : 0.120215E+02 + cputime/step: 0.168365E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.675244E-01 0.127405E-02 + dot products : 0.180269E+01 0.340131E-01 + geodesic : 0.148356E+01 0.279917E-01 + ffm_dgemm : 0.276378E+00 0.521469E-02 + fmf_dgemm : 0.124218E+01 0.234373E-01 + m_diagonalize : 0.282762E-01 0.533513E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186445E+00 0.351784E-02 + local pseudopotentials : 0.635862E-03 0.119974E-04 + non-local pseudopotentials : 0.244474E+01 0.461272E-01 + hartree potentials : 0.850201E-02 0.160415E-03 + ion-ion interaction : 0.887118E+00 0.167381E-01 + structure factors : 0.705998E-01 0.133207E-02 + phase factors : 0.729561E-04 0.137653E-05 + masking and packing : 0.251759E+00 0.475018E-02 + queue fft : 0.254930E+01 0.480999E-01 + queue fft (serial) : 0.134024E+01 0.252876E-01 + queue fft (message passing): 0.986923E+00 0.186212E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:23 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088914E+03 -0.18363E-06 0.20837E-04 + 20 -0.2085088917E+03 -0.32182E-08 0.84784E-08 + 30 -0.2085088917E+03 -0.75450E-09 0.10337E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088917E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047466E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784979E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021478E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452881E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812281E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470589E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265407783E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215569958E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398634E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046862E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103103E+00 ( 16.608eV) + 0.5790255E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586111E+00 ( 15.201eV) + 0.5449972E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442681E+00 ( 14.810eV) + 0.5310502E+00 ( 14.451eV) + 0.5159536E+00 ( 14.040eV) + 0.5053647E+00 ( 13.752eV) + 0.4950687E+00 ( 13.472eV) + 0.4710811E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643524E+00 ( 12.636eV) + 0.4330660E+00 ( 11.784eV) + 0.4252674E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038023E+00 ( 10.988eV) + 0.3905660E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542315E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196362E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007345E+00 ( 8.183eV) + 0.2737429E+00 ( 7.449eV) + 0.2346728E+00 ( 6.386eV) + 0.2101867E+00 ( 5.720eV) + 0.2038383E+00 ( 5.547eV) + 0.1834680E+00 ( 4.992eV) + 0.1830530E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560398E+00 ( 4.246eV) + -0.5590112E-01 ( -1.521eV) + -0.9207350E-01 ( -2.505eV) + -0.1148773E+00 ( -3.126eV) + -0.1289788E+00 ( -3.510eV) + -0.1355775E+00 ( -3.689eV) + -0.1424162E+00 ( -3.875eV) + -0.1743037E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517238E+00 ( -6.850eV) + -0.2836030E+00 ( -7.717eV) + -0.3082784E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088917E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304724E+01 + main loop : 0.895896E+01 + epilogue : 0.368319E-01 + total : 0.120430E+02 + cputime/step: 0.157175E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.715733E-01 0.125567E-02 + dot products : 0.175033E+01 0.307075E-01 + geodesic : 0.162148E+01 0.284470E-01 + ffm_dgemm : 0.286981E+00 0.503475E-02 + fmf_dgemm : 0.122247E+01 0.214468E-01 + m_diagonalize : 0.287902E-01 0.505092E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200826E+00 0.352327E-02 + local pseudopotentials : 0.591993E-03 0.103858E-04 + non-local pseudopotentials : 0.225229E+01 0.395138E-01 + hartree potentials : 0.863051E-02 0.151413E-03 + ion-ion interaction : 0.886984E+00 0.155611E-01 + structure factors : 0.700855E-01 0.122957E-02 + phase factors : 0.679493E-04 0.119209E-05 + masking and packing : 0.258498E+00 0.453506E-02 + queue fft : 0.263776E+01 0.462764E-01 + queue fft (serial) : 0.143516E+01 0.251783E-01 + queue fft (message passing): 0.981352E+00 0.172167E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:35 2011 <<< + + -------- + Step 170 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055430 5.50349365 3.04451621 + 2 Si 14.0000 4.34634212 6.31863001 6.56885636 + 3 Si 14.0000 1.96089087 9.99393806 3.33788351 + 4 Si 14.0000 3.33600555 1.82818561 6.27548907 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19063929 9.13988435 8.72215860 + 7 Mg 12.0000 4.10625713 2.68223932 0.89121397 + 8 O 8.0000 0.10085394 8.29923648 1.64411783 + 9 O 8.0000 5.19604249 3.52288718 7.96925475 + 10 O 8.0000 3.44869033 7.26956685 3.44990799 + 11 O 8.0000 1.84820609 4.55255682 6.16346458 + 12 O 8.0000 0.52764267 5.82983364 9.54992458 + 13 O 8.0000 4.76925375 5.99229002 0.06344799 + 14 O 8.0000 1.25601406 2.13595138 2.34728760 + 15 O 8.0000 4.04088237 9.68617228 7.26608498 + 16 O 8.0000 4.58082946 11.32541705 3.58454818 + 17 O 8.0000 0.71606697 0.49670662 6.02882440 + 18 O 8.0000 0.09933364 7.70090061 5.62596126 + 19 O 8.0000 5.19756278 4.12122305 3.98741131 + 20 H 1.0000 5.56264953 9.28359894 4.86029236 + 21 H 1.0000 -0.26575310 2.53852473 4.75308022 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088917E+03 -0.31281E-09 0.27802E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088917E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047459E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607784974E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021484E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452881E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812281E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470587E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265407911E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215569947E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398643E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046867E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103103E+00 ( 16.608eV) + 0.5790255E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586111E+00 ( 15.201eV) + 0.5449972E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442681E+00 ( 14.810eV) + 0.5310502E+00 ( 14.451eV) + 0.5159536E+00 ( 14.040eV) + 0.5053647E+00 ( 13.752eV) + 0.4950687E+00 ( 13.472eV) + 0.4710811E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643525E+00 ( 12.636eV) + 0.4330659E+00 ( 11.784eV) + 0.4252674E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038023E+00 ( 10.988eV) + 0.3905660E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542315E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276384E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196362E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007345E+00 ( 8.183eV) + 0.2737429E+00 ( 7.449eV) + 0.2346728E+00 ( 6.386eV) + 0.2101867E+00 ( 5.720eV) + 0.2038382E+00 ( 5.547eV) + 0.1834680E+00 ( 4.992eV) + 0.1830530E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560398E+00 ( 4.246eV) + -0.5590112E-01 ( -1.521eV) + -0.9207350E-01 ( -2.505eV) + -0.1148773E+00 ( -3.126eV) + -0.1289787E+00 ( -3.510eV) + -0.1355775E+00 ( -3.689eV) + -0.1424162E+00 ( -3.875eV) + -0.1743037E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517238E+00 ( -6.850eV) + -0.2836031E+00 ( -7.717eV) + -0.3082784E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088917E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397288E-01 + |F|/nion = 0.189185E-02 + max|Fatom|= 0.173986E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00408 0.00045 -0.01538 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21044E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00312 + dE/dalpha = 0.14806 + dE/dbeta = -0.00171 + dE/dgamma = 0.02719 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222516E+00 + main loop : 0.559776E+01 + epilogue : 0.365539E-01 + total : 0.585683E+01 + cputime/step: 0.139944E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.346613E-01 0.866532E-02 + dot products : 0.379283E+00 0.948207E-01 + geodesic : 0.447211E-01 0.111803E-01 + ffm_dgemm : 0.133729E-01 0.334322E-02 + fmf_dgemm : 0.409486E-01 0.102372E-01 + m_diagonalize : 0.238895E-02 0.597239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140879E-01 0.352198E-02 + local pseudopotentials : 0.439024E-02 0.109756E-02 + non-local pseudopotentials : 0.597484E+00 0.149371E+00 + hartree potentials : 0.639677E-03 0.159919E-03 + ion-ion interaction : 0.124302E+01 0.310754E+00 + structure factors : 0.311284E-01 0.778210E-02 + phase factors : 0.751019E-04 0.187755E-04 + masking and packing : 0.457962E-01 0.114490E-01 + queue fft : 0.187878E+00 0.469694E-01 + queue fft (serial) : 0.100599E+00 0.251498E-01 + queue fft (message passing): 0.710795E-01 0.177699E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:41 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 170 -208.50889171 -1.1D-07 0.14806 0.04902 0.00000 0.00000 11726.0 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557009699 48.00000000000001 4.4429903013565308E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289695 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030123E+03 -0.15958E-06 0.20430E-04 + 20 -0.2085030126E+03 -0.29658E-08 0.73283E-08 + 30 -0.2085030126E+03 -0.98260E-09 0.63286E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030126E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132704E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302212E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911158E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447040E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660939E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315035E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809551E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214604424E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249811E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820447E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101387E+00 ( 16.603eV) + 0.5789380E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591507E+00 ( 15.215eV) + 0.5451836E+00 ( 14.835eV) + 0.5445753E+00 ( 14.819eV) + 0.5443508E+00 ( 14.813eV) + 0.5308976E+00 ( 14.447eV) + 0.5159419E+00 ( 14.040eV) + 0.5053486E+00 ( 13.751eV) + 0.4950062E+00 ( 13.470eV) + 0.4710236E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642383E+00 ( 12.633eV) + 0.4331723E+00 ( 11.787eV) + 0.4253756E+00 ( 11.575eV) + 0.4205147E+00 ( 11.443eV) + 0.4037586E+00 ( 10.987eV) + 0.3904971E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543130E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276665E+00 ( 8.916eV) + 0.3206609E+00 ( 8.726eV) + 0.3195881E+00 ( 8.697eV) + 0.3173944E+00 ( 8.637eV) + 0.3007162E+00 ( 8.183eV) + 0.2738326E+00 ( 7.451eV) + 0.2346859E+00 ( 6.386eV) + 0.2101408E+00 ( 5.718eV) + 0.2038676E+00 ( 5.548eV) + 0.1834040E+00 ( 4.991eV) + 0.1830207E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561045E+00 ( 4.248eV) + -0.5592931E-01 ( -1.522eV) + -0.9214584E-01 ( -2.507eV) + -0.1149098E+00 ( -3.127eV) + -0.1290787E+00 ( -3.512eV) + -0.1355984E+00 ( -3.690eV) + -0.1425082E+00 ( -3.878eV) + -0.1743499E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517852E+00 ( -6.851eV) + -0.2836020E+00 ( -7.717eV) + -0.3082676E+00 ( -8.388eV) + -0.3982359E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030126E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305953E+01 + main loop : 0.891209E+01 + epilogue : 0.378120E-01 + total : 0.120094E+02 + cputime/step: 0.168153E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.673804E-01 0.127133E-02 + dot products : 0.177093E+01 0.334138E-01 + geodesic : 0.149803E+01 0.282647E-01 + ffm_dgemm : 0.277264E+00 0.523140E-02 + fmf_dgemm : 0.125004E+01 0.235856E-01 + m_diagonalize : 0.282941E-01 0.533851E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186752E+00 0.352362E-02 + local pseudopotentials : 0.554085E-03 0.104544E-04 + non-local pseudopotentials : 0.242183E+01 0.456950E-01 + hartree potentials : 0.855565E-02 0.161427E-03 + ion-ion interaction : 0.887184E+00 0.167393E-01 + structure factors : 0.706398E-01 0.133283E-02 + phase factors : 0.722408E-04 0.136303E-05 + masking and packing : 0.252589E+00 0.476582E-02 + queue fft : 0.254786E+01 0.480729E-01 + queue fft (serial) : 0.133806E+01 0.252463E-01 + queue fft (message passing): 0.984950E+00 0.185840E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:53 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287199 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088915E+03 -0.18355E-06 0.20821E-04 + 20 -0.2085088918E+03 -0.32170E-08 0.84725E-08 + 30 -0.2085088918E+03 -0.75384E-09 0.10309E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088918E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047463E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785172E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021510E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452864E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812299E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470637E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265408186E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215570344E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398673E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046883E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103103E+00 ( 16.608eV) + 0.5790255E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586111E+00 ( 15.201eV) + 0.5449973E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442681E+00 ( 14.810eV) + 0.5310501E+00 ( 14.451eV) + 0.5159538E+00 ( 14.040eV) + 0.5053647E+00 ( 13.752eV) + 0.4950686E+00 ( 13.472eV) + 0.4710812E+00 ( 12.819eV) + 0.4660169E+00 ( 12.681eV) + 0.4643523E+00 ( 12.636eV) + 0.4330661E+00 ( 11.784eV) + 0.4252676E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038022E+00 ( 10.988eV) + 0.3905661E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542314E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196361E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007344E+00 ( 8.183eV) + 0.2737429E+00 ( 7.449eV) + 0.2346729E+00 ( 6.386eV) + 0.2101867E+00 ( 5.720eV) + 0.2038384E+00 ( 5.547eV) + 0.1834680E+00 ( 4.992eV) + 0.1830531E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560397E+00 ( 4.246eV) + -0.5590137E-01 ( -1.521eV) + -0.9207341E-01 ( -2.505eV) + -0.1148772E+00 ( -3.126eV) + -0.1289788E+00 ( -3.510eV) + -0.1355773E+00 ( -3.689eV) + -0.1424163E+00 ( -3.875eV) + -0.1743036E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517238E+00 ( -6.850eV) + -0.2836028E+00 ( -7.717eV) + -0.3082785E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088918E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304632E+01 + main loop : 0.881185E+01 + epilogue : 0.386000E-01 + total : 0.118968E+02 + cputime/step: 0.160215E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.695019E-01 0.126367E-02 + dot products : 0.170164E+01 0.309389E-01 + geodesic : 0.160957E+01 0.292650E-01 + ffm_dgemm : 0.283445E+00 0.515354E-02 + fmf_dgemm : 0.121458E+01 0.220832E-01 + m_diagonalize : 0.287874E-01 0.523407E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193886E+00 0.352520E-02 + local pseudopotentials : 0.568151E-03 0.103300E-04 + non-local pseudopotentials : 0.221720E+01 0.403128E-01 + hartree potentials : 0.880599E-02 0.160109E-03 + ion-ion interaction : 0.887568E+00 0.161376E-01 + structure factors : 0.698149E-01 0.126936E-02 + phase factors : 0.739098E-04 0.134381E-05 + masking and packing : 0.246931E+00 0.448966E-02 + queue fft : 0.254664E+01 0.463026E-01 + queue fft (serial) : 0.137632E+01 0.250240E-01 + queue fft (message passing): 0.952343E+00 0.173153E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:05 2011 <<< + + -------- + Step 171 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055361 5.50349685 3.04451583 + 2 Si 14.0000 4.34634223 6.31863318 6.56885646 + 3 Si 14.0000 1.96089274 9.99394007 3.33788284 + 4 Si 14.0000 3.33600310 1.82818996 6.27548944 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19063639 9.13988634 8.72215549 + 7 Mg 12.0000 4.10625946 2.68224369 0.89121680 + 8 O 8.0000 0.10085408 8.29923729 1.64411782 + 9 O 8.0000 5.19604176 3.52289274 7.96925447 + 10 O 8.0000 3.44869200 7.26956853 3.44990567 + 11 O 8.0000 1.84820384 4.55256150 6.16346662 + 12 O 8.0000 0.52764166 5.82983799 9.54992530 + 13 O 8.0000 4.76925418 5.99229204 0.06344699 + 14 O 8.0000 1.25601363 2.13595212 2.34728724 + 15 O 8.0000 4.04088221 9.68617791 7.26608505 + 16 O 8.0000 4.58082975 11.32542121 3.58454915 + 17 O 8.0000 0.71606609 0.49670883 6.02882313 + 18 O 8.0000 0.09933160 7.70090241 5.62596038 + 19 O 8.0000 5.19756425 4.12122762 3.98741191 + 20 H 1.0000 5.56264862 9.28360657 4.86029179 + 21 H 1.0000 -0.26575278 2.53852347 4.75308049 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.697 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287199 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088918E+03 -0.31207E-09 0.27858E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088918E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047455E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785166E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021517E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452864E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812299E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470635E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265408314E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215570333E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398682E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046888E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103103E+00 ( 16.608eV) + 0.5790255E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586111E+00 ( 15.201eV) + 0.5449973E+00 ( 14.830eV) + 0.5447219E+00 ( 14.823eV) + 0.5442681E+00 ( 14.810eV) + 0.5310501E+00 ( 14.451eV) + 0.5159538E+00 ( 14.040eV) + 0.5053647E+00 ( 13.752eV) + 0.4950686E+00 ( 13.472eV) + 0.4710812E+00 ( 12.819eV) + 0.4660168E+00 ( 12.681eV) + 0.4643524E+00 ( 12.636eV) + 0.4330661E+00 ( 11.784eV) + 0.4252675E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038022E+00 ( 10.988eV) + 0.3905661E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542314E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196361E+00 ( 8.698eV) + 0.3173875E+00 ( 8.637eV) + 0.3007344E+00 ( 8.183eV) + 0.2737429E+00 ( 7.449eV) + 0.2346729E+00 ( 6.386eV) + 0.2101867E+00 ( 5.720eV) + 0.2038383E+00 ( 5.547eV) + 0.1834680E+00 ( 4.992eV) + 0.1830530E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560397E+00 ( 4.246eV) + -0.5590137E-01 ( -1.521eV) + -0.9207341E-01 ( -2.505eV) + -0.1148772E+00 ( -3.126eV) + -0.1289788E+00 ( -3.510eV) + -0.1355773E+00 ( -3.689eV) + -0.1424163E+00 ( -3.875eV) + -0.1743036E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517238E+00 ( -6.850eV) + -0.2836029E+00 ( -7.717eV) + -0.3082785E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088918E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397289E-01 + |F|/nion = 0.189185E-02 + max|Fatom|= 0.173985E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00408 0.00045 -0.01537 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21043E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14805 + dE/dbeta = -0.00171 + dE/dgamma = 0.02718 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222829E+00 + main loop : 0.557648E+01 + epilogue : 0.375490E-01 + total : 0.583686E+01 + cputime/step: 0.139412E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331321E-01 0.828302E-02 + dot products : 0.359156E+00 0.897889E-01 + geodesic : 0.465767E-01 0.116442E-01 + ffm_dgemm : 0.141439E-01 0.353599E-02 + fmf_dgemm : 0.431883E-01 0.107971E-01 + m_diagonalize : 0.251007E-02 0.627518E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140920E-01 0.352299E-02 + local pseudopotentials : 0.432205E-02 0.108051E-02 + non-local pseudopotentials : 0.579610E+00 0.144903E+00 + hartree potentials : 0.690222E-03 0.172555E-03 + ion-ion interaction : 0.124353E+01 0.310882E+00 + structure factors : 0.309908E-01 0.774771E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.447028E-01 0.111757E-01 + queue fft : 0.189576E+00 0.473939E-01 + queue fft (serial) : 0.100606E+00 0.251516E-01 + queue fft (message passing): 0.725648E-01 0.181412E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 171 -208.50889183 -1.1D-07 0.14805 0.04902 0.00000 0.00000 11755.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557014578 47.99999999999999 4.4429854220595644E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289702 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030123E+03 -0.15951E-06 0.20415E-04 + 20 -0.2085030126E+03 -0.29617E-08 0.73233E-08 + 30 -0.2085030126E+03 -0.97599E-09 0.63249E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030126E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132661E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607302069E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911164E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447051E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660942E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442315012E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809622E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214604139E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249815E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820479E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101387E+00 ( 16.603eV) + 0.5789380E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591507E+00 ( 15.215eV) + 0.5451837E+00 ( 14.835eV) + 0.5445753E+00 ( 14.819eV) + 0.5443508E+00 ( 14.813eV) + 0.5308975E+00 ( 14.447eV) + 0.5159420E+00 ( 14.040eV) + 0.5053486E+00 ( 13.751eV) + 0.4950062E+00 ( 13.470eV) + 0.4710236E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642382E+00 ( 12.633eV) + 0.4331724E+00 ( 11.787eV) + 0.4253758E+00 ( 11.575eV) + 0.4205147E+00 ( 11.443eV) + 0.4037585E+00 ( 10.987eV) + 0.3904972E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543129E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276665E+00 ( 8.916eV) + 0.3206609E+00 ( 8.726eV) + 0.3195880E+00 ( 8.697eV) + 0.3173944E+00 ( 8.637eV) + 0.3007161E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346860E+00 ( 6.386eV) + 0.2101408E+00 ( 5.718eV) + 0.2038677E+00 ( 5.548eV) + 0.1834040E+00 ( 4.991eV) + 0.1830208E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561045E+00 ( 4.248eV) + -0.5592952E-01 ( -1.522eV) + -0.9214576E-01 ( -2.507eV) + -0.1149097E+00 ( -3.127eV) + -0.1290787E+00 ( -3.512eV) + -0.1355983E+00 ( -3.690eV) + -0.1425083E+00 ( -3.878eV) + -0.1743498E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517852E+00 ( -6.851eV) + -0.2836018E+00 ( -7.717eV) + -0.3082677E+00 ( -8.388eV) + -0.3982359E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030126E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306462E+01 + main loop : 0.817375E+01 + epilogue : 0.380468E-01 + total : 0.112764E+02 + cputime/step: 0.151366E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.686457E-01 0.127122E-02 + dot products : 0.143659E+01 0.266035E-01 + geodesic : 0.140455E+01 0.260102E-01 + ffm_dgemm : 0.269407E+00 0.498901E-02 + fmf_dgemm : 0.117662E+01 0.217893E-01 + m_diagonalize : 0.277121E-01 0.513187E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190171E+00 0.352168E-02 + local pseudopotentials : 0.553131E-03 0.102432E-04 + non-local pseudopotentials : 0.197281E+01 0.365336E-01 + hartree potentials : 0.784922E-02 0.145356E-03 + ion-ion interaction : 0.887659E+00 0.164381E-01 + structure factors : 0.649517E-01 0.120281E-02 + phase factors : 0.567436E-04 0.105081E-05 + masking and packing : 0.245758E+00 0.455107E-02 + queue fft : 0.247543E+01 0.458413E-01 + queue fft (serial) : 0.137302E+01 0.254262E-01 + queue fft (message passing): 0.899832E+00 0.166636E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:22 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287206 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088916E+03 -0.18348E-06 0.20805E-04 + 20 -0.2085088919E+03 -0.32125E-08 0.84678E-08 + 30 -0.2085088919E+03 -0.88428E-09 0.10309E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088919E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047457E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785361E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021542E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452846E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812316E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470685E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265408610E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215570722E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398711E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046906E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103103E+00 ( 16.608eV) + 0.5790254E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586110E+00 ( 15.201eV) + 0.5449973E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442680E+00 ( 14.810eV) + 0.5310500E+00 ( 14.451eV) + 0.5159539E+00 ( 14.040eV) + 0.5053646E+00 ( 13.752eV) + 0.4950686E+00 ( 13.472eV) + 0.4710813E+00 ( 12.819eV) + 0.4660169E+00 ( 12.681eV) + 0.4643522E+00 ( 12.636eV) + 0.4330662E+00 ( 11.784eV) + 0.4252677E+00 ( 11.572eV) + 0.4202190E+00 ( 11.435eV) + 0.4038020E+00 ( 10.988eV) + 0.3905661E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542313E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196361E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007342E+00 ( 8.183eV) + 0.2737429E+00 ( 7.449eV) + 0.2346729E+00 ( 6.386eV) + 0.2101866E+00 ( 5.720eV) + 0.2038384E+00 ( 5.547eV) + 0.1834679E+00 ( 4.992eV) + 0.1830531E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560397E+00 ( 4.246eV) + -0.5590161E-01 ( -1.521eV) + -0.9207332E-01 ( -2.505eV) + -0.1148772E+00 ( -3.126eV) + -0.1289789E+00 ( -3.510eV) + -0.1355772E+00 ( -3.689eV) + -0.1424164E+00 ( -3.875eV) + -0.1743036E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517239E+00 ( -6.850eV) + -0.2836026E+00 ( -7.717eV) + -0.3082787E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088919E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304486E+01 + main loop : 0.894227E+01 + epilogue : 0.367448E-01 + total : 0.120239E+02 + cputime/step: 0.159683E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.705080E-01 0.125907E-02 + dot products : 0.172904E+01 0.308757E-01 + geodesic : 0.162819E+01 0.290749E-01 + ffm_dgemm : 0.285096E+00 0.509101E-02 + fmf_dgemm : 0.122924E+01 0.219508E-01 + m_diagonalize : 0.290141E-01 0.518109E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197384E+00 0.352471E-02 + local pseudopotentials : 0.558138E-03 0.996675E-05 + non-local pseudopotentials : 0.225605E+01 0.402866E-01 + hartree potentials : 0.901794E-02 0.161035E-03 + ion-ion interaction : 0.887623E+00 0.158504E-01 + structure factors : 0.705526E-01 0.125987E-02 + phase factors : 0.669956E-04 0.119635E-05 + masking and packing : 0.250924E+00 0.448079E-02 + queue fft : 0.259062E+01 0.462611E-01 + queue fft (serial) : 0.140036E+01 0.250064E-01 + queue fft (message passing): 0.967584E+00 0.172783E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:34 2011 <<< + + -------- + Step 172 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055292 5.50350005 3.04451544 + 2 Si 14.0000 4.34634235 6.31863635 6.56885656 + 3 Si 14.0000 1.96089461 9.99394209 3.33788217 + 4 Si 14.0000 3.33600065 1.82819431 6.27548982 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19063349 9.13988834 8.72215238 + 7 Mg 12.0000 4.10626178 2.68224806 0.89121962 + 8 O 8.0000 0.10085422 8.29923810 1.64411781 + 9 O 8.0000 5.19604105 3.52289830 7.96925418 + 10 O 8.0000 3.44869367 7.26957022 3.44990334 + 11 O 8.0000 1.84820159 4.55256619 6.16346866 + 12 O 8.0000 0.52764066 5.82984234 9.54992601 + 13 O 8.0000 4.76925461 5.99229406 0.06344599 + 14 O 8.0000 1.25601321 2.13595287 2.34728687 + 15 O 8.0000 4.04088206 9.68618354 7.26608512 + 16 O 8.0000 4.58083005 11.32542537 3.58455012 + 17 O 8.0000 0.71606521 0.49671103 6.02882187 + 18 O 8.0000 0.09932956 7.70090421 5.62595949 + 19 O 8.0000 5.19756571 4.12123219 3.98741251 + 20 H 1.0000 5.56264772 9.28361419 4.86029123 + 21 H 1.0000 -0.26575245 2.53852221 4.75308077 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:34 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287206 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088919E+03 -0.31400E-09 0.28190E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088919E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047449E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785356E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021549E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452846E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812316E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470683E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265408739E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215570712E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398720E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046912E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103103E+00 ( 16.608eV) + 0.5790254E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586110E+00 ( 15.201eV) + 0.5449973E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442680E+00 ( 14.810eV) + 0.5310499E+00 ( 14.451eV) + 0.5159539E+00 ( 14.040eV) + 0.5053646E+00 ( 13.752eV) + 0.4950686E+00 ( 13.472eV) + 0.4710813E+00 ( 12.819eV) + 0.4660169E+00 ( 12.681eV) + 0.4643523E+00 ( 12.636eV) + 0.4330662E+00 ( 11.784eV) + 0.4252677E+00 ( 11.572eV) + 0.4202191E+00 ( 11.435eV) + 0.4038020E+00 ( 10.988eV) + 0.3905661E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542313E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196361E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007342E+00 ( 8.183eV) + 0.2737429E+00 ( 7.449eV) + 0.2346729E+00 ( 6.386eV) + 0.2101866E+00 ( 5.720eV) + 0.2038384E+00 ( 5.547eV) + 0.1834679E+00 ( 4.992eV) + 0.1830531E+00 ( 4.981eV) + 0.1676665E+00 ( 4.562eV) + 0.1560397E+00 ( 4.246eV) + -0.5590161E-01 ( -1.521eV) + -0.9207332E-01 ( -2.505eV) + -0.1148772E+00 ( -3.126eV) + -0.1289789E+00 ( -3.510eV) + -0.1355772E+00 ( -3.689eV) + -0.1424163E+00 ( -3.875eV) + -0.1743036E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517239E+00 ( -6.850eV) + -0.2836027E+00 ( -7.717eV) + -0.3082787E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088919E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00808 -0.01176 ) + 19 O ( 0.00258 -0.00808 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397290E-01 + |F|/nion = 0.189186E-02 + max|Fatom|= 0.173983E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00050 0.00047 ) + ( -0.00408 0.00045 -0.01537 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21041E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14804 + dE/dbeta = -0.00171 + dE/dgamma = 0.02717 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223434E+00 + main loop : 0.557538E+01 + epilogue : 0.373981E-01 + total : 0.583621E+01 + cputime/step: 0.139384E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339022E-01 0.847554E-02 + dot products : 0.365593E+00 0.913984E-01 + geodesic : 0.458360E-01 0.114590E-01 + ffm_dgemm : 0.131049E-01 0.327623E-02 + fmf_dgemm : 0.416822E-01 0.104206E-01 + m_diagonalize : 0.241494E-02 0.603735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141001E-01 0.352502E-02 + local pseudopotentials : 0.436926E-02 0.109231E-02 + non-local pseudopotentials : 0.582098E+00 0.145525E+00 + hartree potentials : 0.654936E-03 0.163734E-03 + ion-ion interaction : 0.124371E+01 0.310928E+00 + structure factors : 0.312088E-01 0.780219E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.446687E-01 0.111672E-01 + queue fft : 0.186835E+00 0.467087E-01 + queue fft (serial) : 0.101131E+00 0.252827E-01 + queue fft (message passing): 0.696456E-01 0.174114E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 172 -208.50889194 -1.1D-07 0.14804 0.04902 0.00000 0.00000 11784.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557016818 48.00000000000001 4.4429831817183185E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289708 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030124E+03 -0.15944E-06 0.20399E-04 + 20 -0.2085030127E+03 -0.29624E-08 0.73183E-08 + 30 -0.2085030127E+03 -0.97948E-09 0.63220E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030127E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132620E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301921E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911170E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447062E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660945E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314989E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809701E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214603841E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249818E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820510E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101387E+00 ( 16.603eV) + 0.5789379E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591506E+00 ( 15.215eV) + 0.5451837E+00 ( 14.835eV) + 0.5445753E+00 ( 14.819eV) + 0.5443507E+00 ( 14.813eV) + 0.5308974E+00 ( 14.447eV) + 0.5159421E+00 ( 14.040eV) + 0.5053485E+00 ( 13.751eV) + 0.4950061E+00 ( 13.470eV) + 0.4710237E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642381E+00 ( 12.633eV) + 0.4331725E+00 ( 11.787eV) + 0.4253759E+00 ( 11.575eV) + 0.4205147E+00 ( 11.443eV) + 0.4037584E+00 ( 10.987eV) + 0.3904972E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543128E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276665E+00 ( 8.916eV) + 0.3206608E+00 ( 8.726eV) + 0.3195879E+00 ( 8.696eV) + 0.3173944E+00 ( 8.637eV) + 0.3007160E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346860E+00 ( 6.386eV) + 0.2101408E+00 ( 5.718eV) + 0.2038678E+00 ( 5.548eV) + 0.1834040E+00 ( 4.991eV) + 0.1830209E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561044E+00 ( 4.248eV) + -0.5592973E-01 ( -1.522eV) + -0.9214568E-01 ( -2.507eV) + -0.1149097E+00 ( -3.127eV) + -0.1290788E+00 ( -3.512eV) + -0.1355982E+00 ( -3.690eV) + -0.1425083E+00 ( -3.878eV) + -0.1743498E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517853E+00 ( -6.851eV) + -0.2836017E+00 ( -7.717eV) + -0.3082678E+00 ( -8.388eV) + -0.3982359E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030127E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305710E+01 + main loop : 0.847767E+01 + epilogue : 0.374839E-01 + total : 0.115722E+02 + cputime/step: 0.159956E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.667675E-01 0.125976E-02 + dot products : 0.157184E+01 0.296574E-01 + geodesic : 0.145029E+01 0.273639E-01 + ffm_dgemm : 0.273231E+00 0.515531E-02 + fmf_dgemm : 0.121461E+01 0.229172E-01 + m_diagonalize : 0.279760E-01 0.527850E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186614E+00 0.352102E-02 + local pseudopotentials : 0.555038E-03 0.104724E-04 + non-local pseudopotentials : 0.218842E+01 0.412909E-01 + hartree potentials : 0.833416E-02 0.157248E-03 + ion-ion interaction : 0.887372E+00 0.167429E-01 + structure factors : 0.685532E-01 0.129346E-02 + phase factors : 0.691414E-04 0.130455E-05 + masking and packing : 0.238740E+00 0.450452E-02 + queue fft : 0.246135E+01 0.464405E-01 + queue fft (serial) : 0.133240E+01 0.251395E-01 + queue fft (message passing): 0.917751E+00 0.173161E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:52 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088917E+03 -0.18339E-06 0.20790E-04 + 20 -0.2085088920E+03 -0.32129E-08 0.84623E-08 + 30 -0.2085088920E+03 -0.75640E-09 0.10321E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088920E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047447E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785546E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021573E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452828E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812333E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470732E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265409020E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215571091E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398748E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046932E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103104E+00 ( 16.608eV) + 0.5790253E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586110E+00 ( 15.201eV) + 0.5449974E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442680E+00 ( 14.810eV) + 0.5310498E+00 ( 14.451eV) + 0.5159541E+00 ( 14.040eV) + 0.5053645E+00 ( 13.752eV) + 0.4950685E+00 ( 13.472eV) + 0.4710814E+00 ( 12.819eV) + 0.4660169E+00 ( 12.681eV) + 0.4643521E+00 ( 12.636eV) + 0.4330664E+00 ( 11.784eV) + 0.4252679E+00 ( 11.572eV) + 0.4202191E+00 ( 11.435eV) + 0.4038019E+00 ( 10.988eV) + 0.3905662E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542312E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196360E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007341E+00 ( 8.183eV) + 0.2737430E+00 ( 7.449eV) + 0.2346729E+00 ( 6.386eV) + 0.2101866E+00 ( 5.720eV) + 0.2038385E+00 ( 5.547eV) + 0.1834679E+00 ( 4.992eV) + 0.1830532E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560396E+00 ( 4.246eV) + -0.5590185E-01 ( -1.521eV) + -0.9207324E-01 ( -2.505eV) + -0.1148771E+00 ( -3.126eV) + -0.1289790E+00 ( -3.510eV) + -0.1355771E+00 ( -3.689eV) + -0.1424164E+00 ( -3.875eV) + -0.1743035E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517240E+00 ( -6.850eV) + -0.2836024E+00 ( -7.717eV) + -0.3082788E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088920E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304616E+01 + main loop : 0.906626E+01 + epilogue : 0.384340E-01 + total : 0.121508E+02 + cputime/step: 0.161897E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.704293E-01 0.125767E-02 + dot products : 0.181900E+01 0.324822E-01 + geodesic : 0.163732E+01 0.292379E-01 + ffm_dgemm : 0.287499E+00 0.513391E-02 + fmf_dgemm : 0.123242E+01 0.220076E-01 + m_diagonalize : 0.287673E-01 0.513703E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197326E+00 0.352368E-02 + local pseudopotentials : 0.573158E-03 0.102350E-04 + non-local pseudopotentials : 0.234582E+01 0.418897E-01 + hartree potentials : 0.897622E-02 0.160290E-03 + ion-ion interaction : 0.887358E+00 0.158457E-01 + structure factors : 0.707717E-01 0.126378E-02 + phase factors : 0.619888E-04 0.110694E-05 + masking and packing : 0.251708E+00 0.449479E-02 + queue fft : 0.260608E+01 0.465371E-01 + queue fft (serial) : 0.140158E+01 0.250283E-01 + queue fft (message passing): 0.981087E+00 0.175194E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:04 2011 <<< + + -------- + Step 173 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055223 5.50350325 3.04451505 + 2 Si 14.0000 4.34634246 6.31863952 6.56885666 + 3 Si 14.0000 1.96089648 9.99394411 3.33788151 + 4 Si 14.0000 3.33599821 1.82819866 6.27549020 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19063060 9.13989034 8.72214927 + 7 Mg 12.0000 4.10626409 2.68225243 0.89122244 + 8 O 8.0000 0.10085436 8.29923891 1.64411781 + 9 O 8.0000 5.19604033 3.52290386 7.96925390 + 10 O 8.0000 3.44869534 7.26957190 3.44990102 + 11 O 8.0000 1.84819935 4.55257087 6.16347069 + 12 O 8.0000 0.52763965 5.82984669 9.54992672 + 13 O 8.0000 4.76925504 5.99229607 0.06344499 + 14 O 8.0000 1.25601279 2.13595361 2.34728651 + 15 O 8.0000 4.04088190 9.68618916 7.26608520 + 16 O 8.0000 4.58083035 11.32542953 3.58455110 + 17 O 8.0000 0.71606434 0.49671324 6.02882062 + 18 O 8.0000 0.09932752 7.70090601 5.62595861 + 19 O 8.0000 5.19756717 4.12123676 3.98741310 + 20 H 1.0000 5.56264681 9.28362180 4.86029066 + 21 H 1.0000 -0.26575212 2.53852096 4.75308105 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088921E+03 -0.30879E-09 0.27520E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088921E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047440E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785540E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021580E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452828E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812333E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470730E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265409148E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215571081E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398757E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046937E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103104E+00 ( 16.608eV) + 0.5790253E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586110E+00 ( 15.201eV) + 0.5449974E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442680E+00 ( 14.810eV) + 0.5310498E+00 ( 14.451eV) + 0.5159541E+00 ( 14.040eV) + 0.5053645E+00 ( 13.752eV) + 0.4950685E+00 ( 13.472eV) + 0.4710814E+00 ( 12.819eV) + 0.4660169E+00 ( 12.681eV) + 0.4643522E+00 ( 12.636eV) + 0.4330664E+00 ( 11.784eV) + 0.4252679E+00 ( 11.572eV) + 0.4202191E+00 ( 11.435eV) + 0.4038019E+00 ( 10.988eV) + 0.3905662E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542312E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196360E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007341E+00 ( 8.183eV) + 0.2737430E+00 ( 7.449eV) + 0.2346729E+00 ( 6.386eV) + 0.2101866E+00 ( 5.720eV) + 0.2038385E+00 ( 5.547eV) + 0.1834679E+00 ( 4.992eV) + 0.1830532E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560396E+00 ( 4.246eV) + -0.5590185E-01 ( -1.521eV) + -0.9207323E-01 ( -2.505eV) + -0.1148771E+00 ( -3.126eV) + -0.1289790E+00 ( -3.510eV) + -0.1355771E+00 ( -3.689eV) + -0.1424164E+00 ( -3.875eV) + -0.1743035E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517240E+00 ( -6.850eV) + -0.2836024E+00 ( -7.717eV) + -0.3082788E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088921E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397291E-01 + |F|/nion = 0.189186E-02 + max|Fatom|= 0.173982E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00049 0.00047 ) + ( -0.00408 0.00045 -0.01537 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21040E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14803 + dE/dbeta = -0.00170 + dE/dgamma = 0.02716 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223854E+00 + main loop : 0.571762E+01 + epilogue : 0.377500E-01 + total : 0.597922E+01 + cputime/step: 0.142940E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.354877E-01 0.887191E-02 + dot products : 0.474991E+00 0.118748E+00 + geodesic : 0.480776E-01 0.120194E-01 + ffm_dgemm : 0.150249E-01 0.375623E-02 + fmf_dgemm : 0.434182E-01 0.108545E-01 + m_diagonalize : 0.240326E-02 0.600815E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140917E-01 0.352293E-02 + local pseudopotentials : 0.448108E-02 0.112027E-02 + non-local pseudopotentials : 0.706193E+00 0.176548E+00 + hartree potentials : 0.685930E-03 0.171483E-03 + ion-ion interaction : 0.124291E+01 0.310728E+00 + structure factors : 0.316696E-01 0.791740E-02 + phase factors : 0.698566E-04 0.174642E-04 + masking and packing : 0.458486E-01 0.114622E-01 + queue fft : 0.191935E+00 0.479837E-01 + queue fft (serial) : 0.100975E+00 0.252437E-01 + queue fft (message passing): 0.741618E-01 0.185404E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 173 -208.50889205 -1.1D-07 0.14803 0.04902 0.00000 0.00000 11814.6 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557026930 48.00000000000000 4.4429730699846459E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289715 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030124E+03 -0.15937E-06 0.20383E-04 + 20 -0.2085030127E+03 -0.29613E-08 0.73142E-08 + 30 -0.2085030128E+03 -0.97999E-09 0.62707E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030128E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132570E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301777E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911175E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447071E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660948E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314966E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809813E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214603553E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249821E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820547E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101388E+00 ( 16.603eV) + 0.5789379E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591506E+00 ( 15.215eV) + 0.5451838E+00 ( 14.835eV) + 0.5445753E+00 ( 14.819eV) + 0.5443507E+00 ( 14.813eV) + 0.5308972E+00 ( 14.447eV) + 0.5159422E+00 ( 14.040eV) + 0.5053484E+00 ( 13.751eV) + 0.4950060E+00 ( 13.470eV) + 0.4710238E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642381E+00 ( 12.633eV) + 0.4331726E+00 ( 11.787eV) + 0.4253760E+00 ( 11.575eV) + 0.4205147E+00 ( 11.443eV) + 0.4037583E+00 ( 10.987eV) + 0.3904973E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543127E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276665E+00 ( 8.916eV) + 0.3206608E+00 ( 8.726eV) + 0.3195879E+00 ( 8.696eV) + 0.3173944E+00 ( 8.637eV) + 0.3007159E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346860E+00 ( 6.386eV) + 0.2101407E+00 ( 5.718eV) + 0.2038678E+00 ( 5.548eV) + 0.1834040E+00 ( 4.991eV) + 0.1830210E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561044E+00 ( 4.248eV) + -0.5592994E-01 ( -1.522eV) + -0.9214560E-01 ( -2.507eV) + -0.1149097E+00 ( -3.127eV) + -0.1290789E+00 ( -3.512eV) + -0.1355981E+00 ( -3.690eV) + -0.1425084E+00 ( -3.878eV) + -0.1743497E+00 ( -4.744eV) + -0.2279409E+00 ( -6.203eV) + -0.2517853E+00 ( -6.851eV) + -0.2836015E+00 ( -7.717eV) + -0.3082679E+00 ( -8.388eV) + -0.3982359E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030128E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306191E+01 + main loop : 0.894434E+01 + epilogue : 0.404840E-01 + total : 0.120467E+02 + cputime/step: 0.162624E+00 ( 55 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.694451E-01 0.126264E-02 + dot products : 0.176499E+01 0.320907E-01 + geodesic : 0.147839E+01 0.268799E-01 + ffm_dgemm : 0.281544E+00 0.511899E-02 + fmf_dgemm : 0.123689E+01 0.224889E-01 + m_diagonalize : 0.283689E-01 0.515799E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193572E+00 0.351948E-02 + local pseudopotentials : 0.551939E-03 0.100353E-04 + non-local pseudopotentials : 0.242561E+01 0.441020E-01 + hartree potentials : 0.894570E-02 0.162649E-03 + ion-ion interaction : 0.887548E+00 0.161372E-01 + structure factors : 0.709133E-01 0.128933E-02 + phase factors : 0.758171E-04 0.137849E-05 + masking and packing : 0.256269E+00 0.465944E-02 + queue fft : 0.259224E+01 0.471317E-01 + queue fft (serial) : 0.138968E+01 0.252669E-01 + queue fft (message passing): 0.980822E+00 0.178331E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:22 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287222 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088918E+03 -0.18331E-06 0.20774E-04 + 20 -0.2085088922E+03 -0.32095E-08 0.84547E-08 + 30 -0.2085088922E+03 -0.74898E-09 0.10334E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088922E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047439E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785731E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021605E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452811E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812350E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470779E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265409438E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215571461E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398786E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046957E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103104E+00 ( 16.608eV) + 0.5790253E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586110E+00 ( 15.201eV) + 0.5449975E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442680E+00 ( 14.810eV) + 0.5310497E+00 ( 14.451eV) + 0.5159542E+00 ( 14.040eV) + 0.5053644E+00 ( 13.752eV) + 0.4950685E+00 ( 13.472eV) + 0.4710815E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643520E+00 ( 12.636eV) + 0.4330665E+00 ( 11.784eV) + 0.4252681E+00 ( 11.572eV) + 0.4202191E+00 ( 11.435eV) + 0.4038018E+00 ( 10.988eV) + 0.3905662E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542311E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196359E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007340E+00 ( 8.183eV) + 0.2737430E+00 ( 7.449eV) + 0.2346730E+00 ( 6.386eV) + 0.2101865E+00 ( 5.720eV) + 0.2038386E+00 ( 5.547eV) + 0.1834679E+00 ( 4.992eV) + 0.1830533E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560395E+00 ( 4.246eV) + -0.5590209E-01 ( -1.521eV) + -0.9207315E-01 ( -2.505eV) + -0.1148770E+00 ( -3.126eV) + -0.1289791E+00 ( -3.510eV) + -0.1355769E+00 ( -3.689eV) + -0.1424165E+00 ( -3.875eV) + -0.1743034E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517241E+00 ( -6.850eV) + -0.2836022E+00 ( -7.717eV) + -0.3082789E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088922E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308233E+01 + main loop : 0.866095E+01 + epilogue : 0.372360E-01 + total : 0.117805E+02 + cputime/step: 0.154660E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.704770E-01 0.125852E-02 + dot products : 0.163220E+01 0.291465E-01 + geodesic : 0.158587E+01 0.283191E-01 + ffm_dgemm : 0.281558E+00 0.502783E-02 + fmf_dgemm : 0.119672E+01 0.213700E-01 + m_diagonalize : 0.284493E-01 0.508023E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197531E+00 0.352733E-02 + local pseudopotentials : 0.551939E-03 0.985605E-05 + non-local pseudopotentials : 0.212075E+01 0.378705E-01 + hartree potentials : 0.877571E-02 0.156709E-03 + ion-ion interaction : 0.888230E+00 0.158613E-01 + structure factors : 0.679569E-01 0.121352E-02 + phase factors : 0.560284E-04 0.100051E-05 + masking and packing : 0.251592E+00 0.449271E-02 + queue fft : 0.255735E+01 0.456670E-01 + queue fft (serial) : 0.141115E+01 0.251990E-01 + queue fft (message passing): 0.936249E+00 0.167187E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:34 2011 <<< + + -------- + Step 174 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055154 5.50350645 3.04451467 + 2 Si 14.0000 4.34634258 6.31864268 6.56885675 + 3 Si 14.0000 1.96089834 9.99394612 3.33788084 + 4 Si 14.0000 3.33599577 1.82820300 6.27549058 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19062771 9.13989233 8.72214616 + 7 Mg 12.0000 4.10626641 2.68225679 0.89122526 + 8 O 8.0000 0.10085450 8.29923972 1.64411780 + 9 O 8.0000 5.19603961 3.52290941 7.96925363 + 10 O 8.0000 3.44869700 7.26957359 3.44989870 + 11 O 8.0000 1.84819711 4.55257554 6.16347272 + 12 O 8.0000 0.52763865 5.82985104 9.54992743 + 13 O 8.0000 4.76925547 5.99229809 0.06344399 + 14 O 8.0000 1.25601237 2.13595435 2.34728615 + 15 O 8.0000 4.04088175 9.68619478 7.26608527 + 16 O 8.0000 4.58083065 11.32543368 3.58455206 + 17 O 8.0000 0.71606346 0.49671544 6.02881936 + 18 O 8.0000 0.09932548 7.70090780 5.62595773 + 19 O 8.0000 5.19756863 4.12124132 3.98741369 + 20 H 1.0000 5.56264591 9.28362941 4.86029009 + 21 H 1.0000 -0.26575180 2.53851971 4.75308133 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:34 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287222 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088922E+03 -0.31204E-09 0.27660E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088922E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047431E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785725E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021611E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452811E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812350E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470777E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265409566E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215571450E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398795E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046962E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103104E+00 ( 16.608eV) + 0.5790253E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586110E+00 ( 15.201eV) + 0.5449975E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442680E+00 ( 14.810eV) + 0.5310497E+00 ( 14.451eV) + 0.5159542E+00 ( 14.040eV) + 0.5053644E+00 ( 13.752eV) + 0.4950685E+00 ( 13.472eV) + 0.4710815E+00 ( 12.819eV) + 0.4660169E+00 ( 12.681eV) + 0.4643520E+00 ( 12.636eV) + 0.4330665E+00 ( 11.784eV) + 0.4252681E+00 ( 11.572eV) + 0.4202191E+00 ( 11.435eV) + 0.4038018E+00 ( 10.988eV) + 0.3905662E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542311E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206688E+00 ( 8.726eV) + 0.3196359E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007340E+00 ( 8.183eV) + 0.2737430E+00 ( 7.449eV) + 0.2346730E+00 ( 6.386eV) + 0.2101865E+00 ( 5.720eV) + 0.2038386E+00 ( 5.547eV) + 0.1834679E+00 ( 4.992eV) + 0.1830533E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560395E+00 ( 4.246eV) + -0.5590209E-01 ( -1.521eV) + -0.9207315E-01 ( -2.505eV) + -0.1148770E+00 ( -3.126eV) + -0.1289791E+00 ( -3.510eV) + -0.1355769E+00 ( -3.689eV) + -0.1424165E+00 ( -3.875eV) + -0.1743035E+00 ( -4.743eV) + -0.2278766E+00 ( -6.201eV) + -0.2517240E+00 ( -6.850eV) + -0.2836022E+00 ( -7.717eV) + -0.3082789E+00 ( -8.389eV) + -0.3982171E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088922E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397292E-01 + |F|/nion = 0.189187E-02 + max|Fatom|= 0.173980E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00049 0.00047 ) + ( -0.00408 0.00045 -0.01537 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21039E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14803 + dE/dbeta = -0.00170 + dE/dgamma = 0.02715 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224469E+00 + main loop : 0.551631E+01 + epilogue : 0.367811E-01 + total : 0.577756E+01 + cputime/step: 0.137908E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331070E-01 0.827676E-02 + dot products : 0.331784E+00 0.829461E-01 + geodesic : 0.438468E-01 0.109617E-01 + ffm_dgemm : 0.130754E-01 0.326884E-02 + fmf_dgemm : 0.401809E-01 0.100452E-01 + m_diagonalize : 0.240803E-02 0.602007E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141134E-01 0.352836E-02 + local pseudopotentials : 0.431895E-02 0.107974E-02 + non-local pseudopotentials : 0.535022E+00 0.133756E+00 + hartree potentials : 0.699520E-03 0.174880E-03 + ion-ion interaction : 0.124361E+01 0.310902E+00 + structure factors : 0.306427E-01 0.766069E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.437593E-01 0.109398E-01 + queue fft : 0.180448E+00 0.451119E-01 + queue fft (serial) : 0.996912E-01 0.249228E-01 + queue fft (message passing): 0.653012E-01 0.163253E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 174 -208.50889216 -1.1D-07 0.14803 0.04902 0.00000 0.00000 11844.2 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557029962 48.00000000000000 4.4429700380987924E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289722 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030125E+03 -0.15930E-06 0.20368E-04 + 20 -0.2085030128E+03 -0.29607E-08 0.73102E-08 + 30 -0.2085030128E+03 -0.98051E-09 0.63238E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030128E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132538E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301641E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911182E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447082E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660951E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314945E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809849E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214603283E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249825E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820572E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101388E+00 ( 16.603eV) + 0.5789378E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591506E+00 ( 15.215eV) + 0.5451838E+00 ( 14.835eV) + 0.5445753E+00 ( 14.819eV) + 0.5443507E+00 ( 14.813eV) + 0.5308971E+00 ( 14.447eV) + 0.5159423E+00 ( 14.040eV) + 0.5053483E+00 ( 13.751eV) + 0.4950060E+00 ( 13.470eV) + 0.4710239E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642380E+00 ( 12.633eV) + 0.4331727E+00 ( 11.787eV) + 0.4253761E+00 ( 11.575eV) + 0.4205148E+00 ( 11.443eV) + 0.4037581E+00 ( 10.987eV) + 0.3904973E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543126E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206608E+00 ( 8.726eV) + 0.3195878E+00 ( 8.696eV) + 0.3173945E+00 ( 8.637eV) + 0.3007158E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346860E+00 ( 6.386eV) + 0.2101407E+00 ( 5.718eV) + 0.2038679E+00 ( 5.548eV) + 0.1834039E+00 ( 4.991eV) + 0.1830211E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561043E+00 ( 4.248eV) + -0.5593016E-01 ( -1.522eV) + -0.9214552E-01 ( -2.507eV) + -0.1149096E+00 ( -3.127eV) + -0.1290789E+00 ( -3.512eV) + -0.1355980E+00 ( -3.690eV) + -0.1425085E+00 ( -3.878eV) + -0.1743497E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517854E+00 ( -6.851eV) + -0.2836013E+00 ( -7.717eV) + -0.3082680E+00 ( -8.388eV) + -0.3982359E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030128E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306083E+01 + main loop : 0.869310E+01 + epilogue : 0.371430E-01 + total : 0.117911E+02 + cputime/step: 0.164021E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.671740E-01 0.126743E-02 + dot products : 0.165910E+01 0.313038E-01 + geodesic : 0.147797E+01 0.278862E-01 + ffm_dgemm : 0.276269E+00 0.521263E-02 + fmf_dgemm : 0.123443E+01 0.232912E-01 + m_diagonalize : 0.285299E-01 0.538300E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186459E+00 0.351809E-02 + local pseudopotentials : 0.591993E-03 0.111697E-04 + non-local pseudopotentials : 0.228923E+01 0.431930E-01 + hartree potentials : 0.850797E-02 0.160528E-03 + ion-ion interaction : 0.887298E+00 0.167415E-01 + structure factors : 0.695751E-01 0.131274E-02 + phase factors : 0.779629E-04 0.147100E-05 + masking and packing : 0.243069E+00 0.458621E-02 + queue fft : 0.250490E+01 0.472623E-01 + queue fft (serial) : 0.133137E+01 0.251201E-01 + queue fft (message passing): 0.954114E+00 0.180022E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:51 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287229 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088919E+03 -0.18324E-06 0.20759E-04 + 20 -0.2085088923E+03 -0.32127E-08 0.84504E-08 + 30 -0.2085088923E+03 -0.75467E-09 0.10296E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088923E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047436E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785920E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021636E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452793E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812367E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470826E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265409819E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215571840E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398824E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046977E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103104E+00 ( 16.608eV) + 0.5790252E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586109E+00 ( 15.201eV) + 0.5449975E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442679E+00 ( 14.810eV) + 0.5310496E+00 ( 14.451eV) + 0.5159544E+00 ( 14.040eV) + 0.5053643E+00 ( 13.752eV) + 0.4950684E+00 ( 13.472eV) + 0.4710816E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643519E+00 ( 12.636eV) + 0.4330667E+00 ( 11.784eV) + 0.4252683E+00 ( 11.572eV) + 0.4202191E+00 ( 11.435eV) + 0.4038016E+00 ( 10.988eV) + 0.3905663E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542310E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276385E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196358E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007339E+00 ( 8.183eV) + 0.2737430E+00 ( 7.449eV) + 0.2346730E+00 ( 6.386eV) + 0.2101865E+00 ( 5.720eV) + 0.2038387E+00 ( 5.547eV) + 0.1834678E+00 ( 4.992eV) + 0.1830534E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560394E+00 ( 4.246eV) + -0.5590233E-01 ( -1.521eV) + -0.9207306E-01 ( -2.505eV) + -0.1148770E+00 ( -3.126eV) + -0.1289792E+00 ( -3.510eV) + -0.1355768E+00 ( -3.689eV) + -0.1424166E+00 ( -3.875eV) + -0.1743034E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517241E+00 ( -6.850eV) + -0.2836020E+00 ( -7.717eV) + -0.3082790E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088923E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304683E+01 + main loop : 0.893180E+01 + epilogue : 0.379570E-01 + total : 0.120166E+02 + cputime/step: 0.159496E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.704377E-01 0.125782E-02 + dot products : 0.175088E+01 0.312657E-01 + geodesic : 0.162935E+01 0.290955E-01 + ffm_dgemm : 0.285611E+00 0.510020E-02 + fmf_dgemm : 0.122524E+01 0.218792E-01 + m_diagonalize : 0.288882E-01 0.515861E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197359E+00 0.352427E-02 + local pseudopotentials : 0.562906E-03 0.100519E-04 + non-local pseudopotentials : 0.227154E+01 0.405632E-01 + hartree potentials : 0.886202E-02 0.158250E-03 + ion-ion interaction : 0.887281E+00 0.158443E-01 + structure factors : 0.705910E-01 0.126055E-02 + phase factors : 0.712872E-04 0.127298E-05 + masking and packing : 0.249091E+00 0.444806E-02 + queue fft : 0.257938E+01 0.460603E-01 + queue fft (serial) : 0.140205E+01 0.250367E-01 + queue fft (message passing): 0.957770E+00 0.171030E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:03 2011 <<< + + -------- + Step 175 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055085 5.50350964 3.04451428 + 2 Si 14.0000 4.34634269 6.31864584 6.56885685 + 3 Si 14.0000 1.96090021 9.99394814 3.33788017 + 4 Si 14.0000 3.33599333 1.82820734 6.27549096 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19062482 9.13989433 8.72214306 + 7 Mg 12.0000 4.10626872 2.68226115 0.89122808 + 8 O 8.0000 0.10085464 8.29924053 1.64411779 + 9 O 8.0000 5.19603890 3.52291495 7.96925335 + 10 O 8.0000 3.44869867 7.26957527 3.44989639 + 11 O 8.0000 1.84819487 4.55258021 6.16347475 + 12 O 8.0000 0.52763765 5.82985538 9.54992814 + 13 O 8.0000 4.76925589 5.99230010 0.06344299 + 14 O 8.0000 1.25601195 2.13595509 2.34728579 + 15 O 8.0000 4.04088159 9.68620039 7.26608535 + 16 O 8.0000 4.58083095 11.32543783 3.58455303 + 17 O 8.0000 0.71606259 0.49671765 6.02881810 + 18 O 8.0000 0.09932345 7.70090960 5.62595685 + 19 O 8.0000 5.19757009 4.12124588 3.98741429 + 20 H 1.0000 5.56264501 9.28363702 4.86028953 + 21 H 1.0000 -0.26575147 2.53851847 4.75308161 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:03 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287229 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088923E+03 -0.31204E-09 0.27839E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088923E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047428E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607785915E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021643E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452793E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812367E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470824E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265409948E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215571829E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398833E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357046983E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103104E+00 ( 16.608eV) + 0.5790252E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586109E+00 ( 15.201eV) + 0.5449975E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442679E+00 ( 14.810eV) + 0.5310496E+00 ( 14.451eV) + 0.5159544E+00 ( 14.040eV) + 0.5053643E+00 ( 13.752eV) + 0.4950684E+00 ( 13.472eV) + 0.4710816E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643519E+00 ( 12.636eV) + 0.4330666E+00 ( 11.784eV) + 0.4252683E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038016E+00 ( 10.988eV) + 0.3905663E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542310E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196358E+00 ( 8.698eV) + 0.3173876E+00 ( 8.637eV) + 0.3007339E+00 ( 8.183eV) + 0.2737430E+00 ( 7.449eV) + 0.2346730E+00 ( 6.386eV) + 0.2101865E+00 ( 5.720eV) + 0.2038387E+00 ( 5.547eV) + 0.1834678E+00 ( 4.992eV) + 0.1830534E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560394E+00 ( 4.246eV) + -0.5590233E-01 ( -1.521eV) + -0.9207306E-01 ( -2.505eV) + -0.1148770E+00 ( -3.126eV) + -0.1289792E+00 ( -3.510eV) + -0.1355768E+00 ( -3.689eV) + -0.1424166E+00 ( -3.875eV) + -0.1743034E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517241E+00 ( -6.850eV) + -0.2836020E+00 ( -7.717eV) + -0.3082790E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088923E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00329 0.00327 ) + 11 O ( -0.00391 0.00329 -0.00327 ) + 12 O ( -0.00050 -0.00921 0.01475 ) + 13 O ( 0.00050 0.00921 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397293E-01 + |F|/nion = 0.189187E-02 + max|Fatom|= 0.173979E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00049 0.00047 ) + ( -0.00407 0.00045 -0.01537 ) + ( 0.00025 -0.01337 -0.00196 ) + =================================================== + |S| = 0.21037E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14802 + dE/dbeta = -0.00170 + dE/dgamma = 0.02714 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223744E+00 + main loop : 0.560339E+01 + epilogue : 0.382710E-01 + total : 0.586541E+01 + cputime/step: 0.140085E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341184E-01 0.852960E-02 + dot products : 0.377339E+00 0.943347E-01 + geodesic : 0.457530E-01 0.114383E-01 + ffm_dgemm : 0.137429E-01 0.343573E-02 + fmf_dgemm : 0.417426E-01 0.104356E-01 + m_diagonalize : 0.251603E-02 0.629008E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141060E-01 0.352651E-02 + local pseudopotentials : 0.439262E-02 0.109816E-02 + non-local pseudopotentials : 0.600400E+00 0.150100E+00 + hartree potentials : 0.662565E-03 0.165641E-03 + ion-ion interaction : 0.124317E+01 0.310793E+00 + structure factors : 0.313382E-01 0.783455E-02 + phase factors : 0.638962E-04 0.159740E-04 + masking and packing : 0.455151E-01 0.113788E-01 + queue fft : 0.190764E+00 0.476910E-01 + queue fft (serial) : 0.100781E+00 0.251954E-01 + queue fft (message passing): 0.734124E-01 0.183531E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 175 -208.50889227 -1.1D-07 0.14802 0.04902 0.00000 0.00000 11873.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557034377 48.00000000000001 4.4429656234967752E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.687 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289729 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030126E+03 -0.15922E-06 0.20352E-04 + 20 -0.2085030129E+03 -0.29571E-08 0.73040E-08 + 30 -0.2085030129E+03 -0.97471E-09 0.63138E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030129E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132494E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301500E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911188E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447092E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660954E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314922E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256809931E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214602999E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249829E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820605E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101388E+00 ( 16.603eV) + 0.5789378E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591505E+00 ( 15.215eV) + 0.5451838E+00 ( 14.835eV) + 0.5445753E+00 ( 14.819eV) + 0.5443507E+00 ( 14.813eV) + 0.5308970E+00 ( 14.447eV) + 0.5159424E+00 ( 14.040eV) + 0.5053483E+00 ( 13.751eV) + 0.4950059E+00 ( 13.470eV) + 0.4710240E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642379E+00 ( 12.633eV) + 0.4331728E+00 ( 11.787eV) + 0.4253762E+00 ( 11.575eV) + 0.4205148E+00 ( 11.443eV) + 0.4037580E+00 ( 10.987eV) + 0.3904974E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543125E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206607E+00 ( 8.726eV) + 0.3195877E+00 ( 8.696eV) + 0.3173945E+00 ( 8.637eV) + 0.3007157E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346861E+00 ( 6.386eV) + 0.2101406E+00 ( 5.718eV) + 0.2038680E+00 ( 5.548eV) + 0.1834039E+00 ( 4.991eV) + 0.1830211E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561042E+00 ( 4.248eV) + -0.5593037E-01 ( -1.522eV) + -0.9214544E-01 ( -2.507eV) + -0.1149096E+00 ( -3.127eV) + -0.1290790E+00 ( -3.512eV) + -0.1355979E+00 ( -3.690eV) + -0.1425086E+00 ( -3.878eV) + -0.1743496E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517854E+00 ( -6.851eV) + -0.2836012E+00 ( -7.717eV) + -0.3082681E+00 ( -8.388eV) + -0.3982358E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030129E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306580E+01 + main loop : 0.858625E+01 + epilogue : 0.373318E-01 + total : 0.116894E+02 + cputime/step: 0.162005E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.667939E-01 0.126026E-02 + dot products : 0.161402E+01 0.304532E-01 + geodesic : 0.146625E+01 0.276650E-01 + ffm_dgemm : 0.272390E+00 0.513943E-02 + fmf_dgemm : 0.122639E+01 0.231395E-01 + m_diagonalize : 0.285356E-01 0.538408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186437E+00 0.351768E-02 + local pseudopotentials : 0.563860E-03 0.106389E-04 + non-local pseudopotentials : 0.223995E+01 0.422632E-01 + hartree potentials : 0.833440E-02 0.157253E-03 + ion-ion interaction : 0.887346E+00 0.167424E-01 + structure factors : 0.693936E-01 0.130931E-02 + phase factors : 0.672340E-04 0.126857E-05 + masking and packing : 0.239143E+00 0.451214E-02 + queue fft : 0.247747E+01 0.467447E-01 + queue fft (serial) : 0.132846E+01 0.250654E-01 + queue fft (message passing): 0.933598E+00 0.176151E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:21 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287237 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088920E+03 -0.18316E-06 0.20743E-04 + 20 -0.2085088924E+03 -0.32054E-08 0.84456E-08 + 30 -0.2085088924E+03 -0.89375E-09 0.10301E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088924E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047429E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786105E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021668E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452776E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812384E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470873E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265410249E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215572210E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398862E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047001E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103105E+00 ( 16.608eV) + 0.5790251E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586109E+00 ( 15.201eV) + 0.5449976E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442679E+00 ( 14.810eV) + 0.5310495E+00 ( 14.451eV) + 0.5159545E+00 ( 14.040eV) + 0.5053642E+00 ( 13.752eV) + 0.4950683E+00 ( 13.472eV) + 0.4710817E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643518E+00 ( 12.636eV) + 0.4330668E+00 ( 11.784eV) + 0.4252685E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038015E+00 ( 10.988eV) + 0.3905663E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542309E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196357E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007338E+00 ( 8.183eV) + 0.2737431E+00 ( 7.449eV) + 0.2346730E+00 ( 6.386eV) + 0.2101864E+00 ( 5.720eV) + 0.2038388E+00 ( 5.547eV) + 0.1834678E+00 ( 4.992eV) + 0.1830535E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560393E+00 ( 4.246eV) + -0.5590257E-01 ( -1.521eV) + -0.9207297E-01 ( -2.505eV) + -0.1148769E+00 ( -3.126eV) + -0.1289793E+00 ( -3.510eV) + -0.1355767E+00 ( -3.689eV) + -0.1424167E+00 ( -3.875eV) + -0.1743033E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517242E+00 ( -6.850eV) + -0.2836018E+00 ( -7.717eV) + -0.3082792E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088924E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306052E+01 + main loop : 0.896905E+01 + epilogue : 0.376630E-01 + total : 0.120672E+02 + cputime/step: 0.160162E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.709991E-01 0.126784E-02 + dot products : 0.175368E+01 0.313158E-01 + geodesic : 0.162747E+01 0.290619E-01 + ffm_dgemm : 0.284836E+00 0.508636E-02 + fmf_dgemm : 0.122699E+01 0.219106E-01 + m_diagonalize : 0.291095E-01 0.519812E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198895E+00 0.355169E-02 + local pseudopotentials : 0.560999E-03 0.100178E-04 + non-local pseudopotentials : 0.229356E+01 0.409564E-01 + hartree potentials : 0.886559E-02 0.158314E-03 + ion-ion interaction : 0.891669E+00 0.159227E-01 + structure factors : 0.707853E-01 0.126402E-02 + phase factors : 0.650883E-04 0.116229E-05 + masking and packing : 0.249269E+00 0.445123E-02 + queue fft : 0.258904E+01 0.462329E-01 + queue fft (serial) : 0.140894E+01 0.251596E-01 + queue fft (message passing): 0.960329E+00 0.171487E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:33 2011 <<< + + -------- + Step 176 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95055016 5.50351283 3.04451390 + 2 Si 14.0000 4.34634281 6.31864900 6.56885695 + 3 Si 14.0000 1.96090207 9.99395015 3.33787951 + 4 Si 14.0000 3.33599090 1.82821168 6.27549134 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19062194 9.13989632 8.72213996 + 7 Mg 12.0000 4.10627103 2.68226551 0.89123089 + 8 O 8.0000 0.10085478 8.29924134 1.64411778 + 9 O 8.0000 5.19603818 3.52292049 7.96925307 + 10 O 8.0000 3.44870033 7.26957696 3.44989407 + 11 O 8.0000 1.84819264 4.55258488 6.16347677 + 12 O 8.0000 0.52763664 5.82985972 9.54992885 + 13 O 8.0000 4.76925632 5.99230211 0.06344200 + 14 O 8.0000 1.25601153 2.13595583 2.34728543 + 15 O 8.0000 4.04088144 9.68620600 7.26608542 + 16 O 8.0000 4.58083125 11.32544198 3.58455400 + 17 O 8.0000 0.71606172 0.49671985 6.02881685 + 18 O 8.0000 0.09932142 7.70091139 5.62595597 + 19 O 8.0000 5.19757155 4.12125044 3.98741488 + 20 H 1.0000 5.56264411 9.28364461 4.86028896 + 21 H 1.0000 -0.26575114 2.53851722 4.75308188 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:33 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287237 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088924E+03 -0.31343E-09 0.28154E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088924E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047421E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786100E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021675E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452776E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812384E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470871E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265410380E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215572199E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398871E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047006E+00 + + orbital energies: + 0.7052728E+00 ( 19.192eV) + 0.6103105E+00 ( 16.608eV) + 0.5790251E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586109E+00 ( 15.201eV) + 0.5449976E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442679E+00 ( 14.810eV) + 0.5310495E+00 ( 14.451eV) + 0.5159545E+00 ( 14.040eV) + 0.5053642E+00 ( 13.752eV) + 0.4950683E+00 ( 13.472eV) + 0.4710817E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643518E+00 ( 12.636eV) + 0.4330668E+00 ( 11.784eV) + 0.4252684E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038015E+00 ( 10.988eV) + 0.3905663E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542309E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196357E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007338E+00 ( 8.183eV) + 0.2737431E+00 ( 7.449eV) + 0.2346730E+00 ( 6.386eV) + 0.2101864E+00 ( 5.720eV) + 0.2038388E+00 ( 5.547eV) + 0.1834678E+00 ( 4.992eV) + 0.1830535E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560393E+00 ( 4.246eV) + -0.5590257E-01 ( -1.521eV) + -0.9207297E-01 ( -2.505eV) + -0.1148769E+00 ( -3.126eV) + -0.1289793E+00 ( -3.510eV) + -0.1355767E+00 ( -3.689eV) + -0.1424167E+00 ( -3.875eV) + -0.1743033E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517242E+00 ( -6.850eV) + -0.2836018E+00 ( -7.717eV) + -0.3082792E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088924E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00328 0.00327 ) + 11 O ( -0.00391 0.00328 -0.00327 ) + 12 O ( -0.00050 -0.00922 0.01475 ) + 13 O ( 0.00050 0.00922 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397294E-01 + |F|/nion = 0.189188E-02 + max|Fatom|= 0.173978E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00049 0.00047 ) + ( -0.00407 0.00045 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21036E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14801 + dE/dbeta = -0.00169 + dE/dgamma = 0.02713 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224601E+00 + main loop : 0.556920E+01 + epilogue : 0.365701E-01 + total : 0.583037E+01 + cputime/step: 0.139230E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338240E-01 0.845599E-02 + dot products : 0.340178E+00 0.850446E-01 + geodesic : 0.456815E-01 0.114204E-01 + ffm_dgemm : 0.131791E-01 0.329477E-02 + fmf_dgemm : 0.414376E-01 0.103594E-01 + m_diagonalize : 0.235510E-02 0.588775E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141857E-01 0.354642E-02 + local pseudopotentials : 0.436473E-02 0.109118E-02 + non-local pseudopotentials : 0.554276E+00 0.138569E+00 + hartree potentials : 0.620365E-03 0.155091E-03 + ion-ion interaction : 0.124976E+01 0.312441E+00 + structure factors : 0.313146E-01 0.782865E-02 + phase factors : 0.631809E-04 0.157952E-04 + masking and packing : 0.442903E-01 0.110726E-01 + queue fft : 0.187342E+00 0.468356E-01 + queue fft (serial) : 0.100992E+00 0.252481E-01 + queue fft (message passing): 0.703046E-01 0.175762E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 176 -208.50889239 -1.1D-07 0.14801 0.04902 0.00000 0.00000 11903.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557036717 47.99999999999999 4.4429632829690036E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289735 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030126E+03 -0.15916E-06 0.20337E-04 + 20 -0.2085030129E+03 -0.29581E-08 0.72997E-08 + 30 -0.2085030129E+03 -0.97923E-09 0.63119E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030129E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132453E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301345E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911193E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447104E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660957E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314897E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810002E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214602691E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249832E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820636E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101388E+00 ( 16.603eV) + 0.5789377E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591505E+00 ( 15.215eV) + 0.5451839E+00 ( 14.835eV) + 0.5445754E+00 ( 14.819eV) + 0.5443507E+00 ( 14.813eV) + 0.5308969E+00 ( 14.447eV) + 0.5159425E+00 ( 14.040eV) + 0.5053482E+00 ( 13.751eV) + 0.4950059E+00 ( 13.470eV) + 0.4710241E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642378E+00 ( 12.633eV) + 0.4331729E+00 ( 11.787eV) + 0.4253763E+00 ( 11.575eV) + 0.4205148E+00 ( 11.443eV) + 0.4037579E+00 ( 10.987eV) + 0.3904974E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543125E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206607E+00 ( 8.726eV) + 0.3195876E+00 ( 8.696eV) + 0.3173945E+00 ( 8.637eV) + 0.3007156E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346861E+00 ( 6.386eV) + 0.2101406E+00 ( 5.718eV) + 0.2038681E+00 ( 5.548eV) + 0.1834039E+00 ( 4.991eV) + 0.1830212E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561042E+00 ( 4.248eV) + -0.5593058E-01 ( -1.522eV) + -0.9214536E-01 ( -2.507eV) + -0.1149095E+00 ( -3.127eV) + -0.1290791E+00 ( -3.512eV) + -0.1355978E+00 ( -3.690eV) + -0.1425086E+00 ( -3.878eV) + -0.1743496E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517854E+00 ( -6.851eV) + -0.2836010E+00 ( -7.717eV) + -0.3082682E+00 ( -8.388eV) + -0.3982358E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030129E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307529E+01 + main loop : 0.889177E+01 + epilogue : 0.369630E-01 + total : 0.120040E+02 + cputime/step: 0.164662E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.690093E-01 0.127795E-02 + dot products : 0.171776E+01 0.318103E-01 + geodesic : 0.149180E+01 0.276260E-01 + ffm_dgemm : 0.276411E+00 0.511871E-02 + fmf_dgemm : 0.124728E+01 0.230978E-01 + m_diagonalize : 0.283661E-01 0.525298E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191152E+00 0.353984E-02 + local pseudopotentials : 0.555992E-03 0.102962E-04 + non-local pseudopotentials : 0.238429E+01 0.441534E-01 + hartree potentials : 0.885391E-02 0.163961E-03 + ion-ion interaction : 0.891991E+00 0.165184E-01 + structure factors : 0.706291E-01 0.130795E-02 + phase factors : 0.751019E-04 0.139078E-05 + masking and packing : 0.246846E+00 0.457122E-02 + queue fft : 0.256060E+01 0.474186E-01 + queue fft (serial) : 0.136527E+01 0.252828E-01 + queue fft (message passing): 0.971478E+00 0.179903E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:51 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088921E+03 -0.18307E-06 0.20728E-04 + 20 -0.2085088925E+03 -0.32048E-08 0.84398E-08 + 30 -0.2085088925E+03 -0.75772E-09 0.10330E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088925E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047417E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786283E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021699E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452758E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812400E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470919E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265410658E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215572566E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398899E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047027E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103105E+00 ( 16.608eV) + 0.5790251E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586109E+00 ( 15.201eV) + 0.5449977E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442679E+00 ( 14.810eV) + 0.5310494E+00 ( 14.451eV) + 0.5159546E+00 ( 14.040eV) + 0.5053642E+00 ( 13.752eV) + 0.4950683E+00 ( 13.472eV) + 0.4710817E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643517E+00 ( 12.636eV) + 0.4330669E+00 ( 11.784eV) + 0.4252686E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038014E+00 ( 10.988eV) + 0.3905664E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542308E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196356E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007337E+00 ( 8.183eV) + 0.2737431E+00 ( 7.449eV) + 0.2346731E+00 ( 6.386eV) + 0.2101864E+00 ( 5.720eV) + 0.2038389E+00 ( 5.547eV) + 0.1834678E+00 ( 4.992eV) + 0.1830536E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560393E+00 ( 4.246eV) + -0.5590281E-01 ( -1.521eV) + -0.9207288E-01 ( -2.505eV) + -0.1148769E+00 ( -3.126eV) + -0.1289794E+00 ( -3.510eV) + -0.1355765E+00 ( -3.689eV) + -0.1424168E+00 ( -3.875eV) + -0.1743032E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517243E+00 ( -6.850eV) + -0.2836016E+00 ( -7.717eV) + -0.3082793E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088925E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306374E+01 + main loop : 0.900052E+01 + epilogue : 0.370500E-01 + total : 0.121013E+02 + cputime/step: 0.160724E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.709717E-01 0.126735E-02 + dot products : 0.174990E+01 0.312482E-01 + geodesic : 0.164578E+01 0.293889E-01 + ffm_dgemm : 0.286093E+00 0.510880E-02 + fmf_dgemm : 0.124395E+01 0.222135E-01 + m_diagonalize : 0.292575E-01 0.522456E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198712E+00 0.354843E-02 + local pseudopotentials : 0.571012E-03 0.101967E-04 + non-local pseudopotentials : 0.228797E+01 0.408566E-01 + hartree potentials : 0.891590E-02 0.159213E-03 + ion-ion interaction : 0.892433E+00 0.159363E-01 + structure factors : 0.706866E-01 0.126226E-02 + phase factors : 0.677109E-04 0.120912E-05 + masking and packing : 0.250522E+00 0.447361E-02 + queue fft : 0.260252E+01 0.464735E-01 + queue fft (serial) : 0.140709E+01 0.251267E-01 + queue fft (message passing): 0.973030E+00 0.173755E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:03 2011 <<< + + -------- + Step 177 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054947 5.50351602 3.04451351 + 2 Si 14.0000 4.34634292 6.31865216 6.56885704 + 3 Si 14.0000 1.96090393 9.99395216 3.33787884 + 4 Si 14.0000 3.33598847 1.82821602 6.27549172 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19061906 9.13989832 8.72213686 + 7 Mg 12.0000 4.10627334 2.68226986 0.89123370 + 8 O 8.0000 0.10085493 8.29924214 1.64411777 + 9 O 8.0000 5.19603747 3.52292603 7.96925279 + 10 O 8.0000 3.44870199 7.26957864 3.44989176 + 11 O 8.0000 1.84819040 4.55258954 6.16347880 + 12 O 8.0000 0.52763564 5.82986406 9.54992956 + 13 O 8.0000 4.76925675 5.99230412 0.06344100 + 14 O 8.0000 1.25601111 2.13595657 2.34728506 + 15 O 8.0000 4.04088129 9.68621160 7.26608549 + 16 O 8.0000 4.58083155 11.32544613 3.58455496 + 17 O 8.0000 0.71606085 0.49672205 6.02881560 + 18 O 8.0000 0.09931939 7.70091319 5.62595509 + 19 O 8.0000 5.19757300 4.12125499 3.98741547 + 20 H 1.0000 5.56264320 9.28365220 4.86028840 + 21 H 1.0000 -0.26575081 2.53851598 4.75308216 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:03 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088925E+03 -0.30936E-09 0.27464E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088925E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047410E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786278E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021706E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452758E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812400E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470916E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265410787E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215572556E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398908E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047033E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103105E+00 ( 16.608eV) + 0.5790251E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586109E+00 ( 15.201eV) + 0.5449977E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442679E+00 ( 14.810eV) + 0.5310494E+00 ( 14.451eV) + 0.5159546E+00 ( 14.040eV) + 0.5053642E+00 ( 13.752eV) + 0.4950683E+00 ( 13.472eV) + 0.4710818E+00 ( 12.819eV) + 0.4660170E+00 ( 12.681eV) + 0.4643517E+00 ( 12.636eV) + 0.4330669E+00 ( 11.784eV) + 0.4252686E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038014E+00 ( 10.988eV) + 0.3905664E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542308E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196356E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007337E+00 ( 8.183eV) + 0.2737431E+00 ( 7.449eV) + 0.2346731E+00 ( 6.386eV) + 0.2101864E+00 ( 5.720eV) + 0.2038389E+00 ( 5.547eV) + 0.1834678E+00 ( 4.992eV) + 0.1830536E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560393E+00 ( 4.246eV) + -0.5590281E-01 ( -1.521eV) + -0.9207288E-01 ( -2.505eV) + -0.1148768E+00 ( -3.126eV) + -0.1289794E+00 ( -3.510eV) + -0.1355765E+00 ( -3.689eV) + -0.1424167E+00 ( -3.875eV) + -0.1743033E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517242E+00 ( -6.850eV) + -0.2836016E+00 ( -7.717eV) + -0.3082793E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088925E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00391 -0.00328 0.00327 ) + 11 O ( -0.00391 0.00328 -0.00327 ) + 12 O ( -0.00050 -0.00922 0.01475 ) + 13 O ( 0.00050 0.00922 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397295E-01 + |F|/nion = 0.189188E-02 + max|Fatom|= 0.173976E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00255 -0.00049 0.00047 ) + ( -0.00407 0.00045 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21034E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14800 + dE/dbeta = -0.00169 + dE/dgamma = 0.02712 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224963E+00 + main loop : 0.557728E+01 + epilogue : 0.380058E-01 + total : 0.584025E+01 + cputime/step: 0.139432E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334353E-01 0.835884E-02 + dot products : 0.341035E+00 0.852588E-01 + geodesic : 0.445030E-01 0.111257E-01 + ffm_dgemm : 0.134811E-01 0.337029E-02 + fmf_dgemm : 0.407295E-01 0.101824E-01 + m_diagonalize : 0.242209E-02 0.605524E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141699E-01 0.354248E-02 + local pseudopotentials : 0.439954E-02 0.109988E-02 + non-local pseudopotentials : 0.561027E+00 0.140257E+00 + hartree potentials : 0.669241E-03 0.167310E-03 + ion-ion interaction : 0.124985E+01 0.312463E+00 + structure factors : 0.309131E-01 0.772828E-02 + phase factors : 0.641346E-04 0.160336E-04 + masking and packing : 0.458171E-01 0.114543E-01 + queue fft : 0.187112E+00 0.467780E-01 + queue fft (serial) : 0.101145E+00 0.252861E-01 + queue fft (message passing): 0.699093E-01 0.174773E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 177 -208.50889250 -1.1D-07 0.14800 0.04902 0.00000 0.00000 11933.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557046488 48.00000000000000 4.4429535122958441E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030127E+03 -0.15909E-06 0.20321E-04 + 20 -0.2085030130E+03 -0.29567E-08 0.72956E-08 + 30 -0.2085030130E+03 -0.97870E-09 0.63101E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030130E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132411E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301209E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911199E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447114E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660960E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314876E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810081E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214602417E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249836E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820668E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101389E+00 ( 16.603eV) + 0.5789376E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591504E+00 ( 15.215eV) + 0.5451839E+00 ( 14.835eV) + 0.5445754E+00 ( 14.819eV) + 0.5443506E+00 ( 14.813eV) + 0.5308968E+00 ( 14.447eV) + 0.5159427E+00 ( 14.040eV) + 0.5053481E+00 ( 13.751eV) + 0.4950058E+00 ( 13.470eV) + 0.4710242E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642377E+00 ( 12.633eV) + 0.4331730E+00 ( 11.787eV) + 0.4253764E+00 ( 11.575eV) + 0.4205148E+00 ( 11.443eV) + 0.4037578E+00 ( 10.987eV) + 0.3904975E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543124E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206607E+00 ( 8.726eV) + 0.3195876E+00 ( 8.696eV) + 0.3173945E+00 ( 8.637eV) + 0.3007155E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346861E+00 ( 6.386eV) + 0.2101406E+00 ( 5.718eV) + 0.2038681E+00 ( 5.548eV) + 0.1834039E+00 ( 4.991eV) + 0.1830213E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561041E+00 ( 4.248eV) + -0.5593079E-01 ( -1.522eV) + -0.9214528E-01 ( -2.507eV) + -0.1149095E+00 ( -3.127eV) + -0.1290791E+00 ( -3.512eV) + -0.1355977E+00 ( -3.690eV) + -0.1425087E+00 ( -3.878eV) + -0.1743496E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517855E+00 ( -6.851eV) + -0.2836009E+00 ( -7.717eV) + -0.3082683E+00 ( -8.388eV) + -0.3982358E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030130E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309803E+01 + main loop : 0.828033E+01 + epilogue : 0.369239E-01 + total : 0.114153E+02 + cputime/step: 0.156233E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.670991E-01 0.126602E-02 + dot products : 0.150784E+01 0.284498E-01 + geodesic : 0.143104E+01 0.270008E-01 + ffm_dgemm : 0.271842E+00 0.512909E-02 + fmf_dgemm : 0.119937E+01 0.226297E-01 + m_diagonalize : 0.281627E-01 0.531372E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.188109E+00 0.354922E-02 + local pseudopotentials : 0.560999E-03 0.105849E-04 + non-local pseudopotentials : 0.208253E+01 0.392930E-01 + hartree potentials : 0.826836E-02 0.156007E-03 + ion-ion interaction : 0.893355E+00 0.168558E-01 + structure factors : 0.670197E-01 0.126452E-02 + phase factors : 0.681877E-04 0.128656E-05 + masking and packing : 0.235191E+00 0.443757E-02 + queue fft : 0.242257E+01 0.457089E-01 + queue fft (serial) : 0.134007E+01 0.252843E-01 + queue fft (message passing): 0.880884E+00 0.166205E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:20 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287252 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088923E+03 -0.18299E-06 0.20712E-04 + 20 -0.2085088926E+03 -0.32077E-08 0.84336E-08 + 30 -0.2085088926E+03 -0.75292E-09 0.10281E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088926E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047415E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786471E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021730E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452741E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812417E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470966E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411037E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215572941E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398937E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047048E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103105E+00 ( 16.608eV) + 0.5790250E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586108E+00 ( 15.201eV) + 0.5449977E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442678E+00 ( 14.810eV) + 0.5310493E+00 ( 14.451eV) + 0.5159548E+00 ( 14.040eV) + 0.5053641E+00 ( 13.752eV) + 0.4950682E+00 ( 13.472eV) + 0.4710818E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643516E+00 ( 12.636eV) + 0.4330671E+00 ( 11.784eV) + 0.4252688E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038012E+00 ( 10.988eV) + 0.3905665E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542307E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196356E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007336E+00 ( 8.183eV) + 0.2737431E+00 ( 7.449eV) + 0.2346731E+00 ( 6.386eV) + 0.2101864E+00 ( 5.720eV) + 0.2038390E+00 ( 5.547eV) + 0.1834677E+00 ( 4.992eV) + 0.1830537E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560392E+00 ( 4.246eV) + -0.5590305E-01 ( -1.521eV) + -0.9207280E-01 ( -2.505eV) + -0.1148768E+00 ( -3.126eV) + -0.1289795E+00 ( -3.510eV) + -0.1355764E+00 ( -3.689eV) + -0.1424168E+00 ( -3.875eV) + -0.1743032E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517243E+00 ( -6.850eV) + -0.2836014E+00 ( -7.717eV) + -0.3082794E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088926E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306905E+01 + main loop : 0.888429E+01 + epilogue : 0.376580E-01 + total : 0.119910E+02 + cputime/step: 0.161533E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.697749E-01 0.126863E-02 + dot products : 0.174412E+01 0.317113E-01 + geodesic : 0.161317E+01 0.293303E-01 + ffm_dgemm : 0.285604E+00 0.519280E-02 + fmf_dgemm : 0.121877E+01 0.221594E-01 + m_diagonalize : 0.291708E-01 0.530377E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194810E+00 0.354201E-02 + local pseudopotentials : 0.555992E-03 0.101089E-04 + non-local pseudopotentials : 0.228218E+01 0.414942E-01 + hartree potentials : 0.885797E-02 0.161054E-03 + ion-ion interaction : 0.892065E+00 0.162194E-01 + structure factors : 0.705829E-01 0.128332E-02 + phase factors : 0.736713E-04 0.133948E-05 + masking and packing : 0.245190E+00 0.445799E-02 + queue fft : 0.254156E+01 0.462102E-01 + queue fft (serial) : 0.138214E+01 0.251297E-01 + queue fft (message passing): 0.943017E+00 0.171458E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:32 2011 <<< + + -------- + Step 178 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054878 5.50351920 3.04451313 + 2 Si 14.0000 4.34634304 6.31865532 6.56885714 + 3 Si 14.0000 1.96090578 9.99395417 3.33787818 + 4 Si 14.0000 3.33598604 1.82822035 6.27549209 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19061618 9.13990031 8.72213376 + 7 Mg 12.0000 4.10627565 2.68227421 0.89123651 + 8 O 8.0000 0.10085507 8.29924295 1.64411776 + 9 O 8.0000 5.19603676 3.52293157 7.96925251 + 10 O 8.0000 3.44870365 7.26958033 3.44988945 + 11 O 8.0000 1.84818817 4.55259419 6.16348082 + 12 O 8.0000 0.52763465 5.82986839 9.54993027 + 13 O 8.0000 4.76925718 5.99230613 0.06344000 + 14 O 8.0000 1.25601069 2.13595731 2.34728470 + 15 O 8.0000 4.04088113 9.68621721 7.26608557 + 16 O 8.0000 4.58083185 11.32545027 3.58455592 + 17 O 8.0000 0.71605997 0.49672425 6.02881435 + 18 O 8.0000 0.09931737 7.70091499 5.62595422 + 19 O 8.0000 5.19757446 4.12125954 3.98741606 + 20 H 1.0000 5.56264230 9.28365978 4.86028783 + 21 H 1.0000 -0.26575048 2.53851474 4.75308244 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287252 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088926E+03 -0.31135E-09 0.27798E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088926E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047407E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786465E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021737E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452741E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812417E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442470963E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411167E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215572930E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398946E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047053E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103105E+00 ( 16.608eV) + 0.5790250E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586108E+00 ( 15.201eV) + 0.5449977E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442678E+00 ( 14.810eV) + 0.5310493E+00 ( 14.451eV) + 0.5159548E+00 ( 14.040eV) + 0.5053641E+00 ( 13.752eV) + 0.4950682E+00 ( 13.472eV) + 0.4710818E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643516E+00 ( 12.636eV) + 0.4330671E+00 ( 11.784eV) + 0.4252688E+00 ( 11.572eV) + 0.4202192E+00 ( 11.435eV) + 0.4038012E+00 ( 10.988eV) + 0.3905664E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542307E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196356E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007336E+00 ( 8.183eV) + 0.2737431E+00 ( 7.449eV) + 0.2346731E+00 ( 6.386eV) + 0.2101863E+00 ( 5.720eV) + 0.2038390E+00 ( 5.547eV) + 0.1834677E+00 ( 4.992eV) + 0.1830537E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560392E+00 ( 4.246eV) + -0.5590305E-01 ( -1.521eV) + -0.9207279E-01 ( -2.505eV) + -0.1148768E+00 ( -3.126eV) + -0.1289794E+00 ( -3.510eV) + -0.1355764E+00 ( -3.689eV) + -0.1424168E+00 ( -3.875eV) + -0.1743032E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517243E+00 ( -6.850eV) + -0.2836014E+00 ( -7.717eV) + -0.3082794E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088926E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00327 ) + 11 O ( -0.00390 0.00328 -0.00327 ) + 12 O ( -0.00050 -0.00922 0.01475 ) + 13 O ( 0.00050 0.00922 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00785 ) + 15 O ( 0.00057 -0.00302 0.00785 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397296E-01 + |F|/nion = 0.189188E-02 + max|Fatom|= 0.173975E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00047 ) + ( -0.00407 0.00045 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21033E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14800 + dE/dbeta = -0.00169 + dE/dgamma = 0.02710 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224120E+00 + main loop : 0.573908E+01 + epilogue : 0.383790E-01 + total : 0.600158E+01 + cputime/step: 0.143477E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.340786E-01 0.851965E-02 + dot products : 0.474250E+00 0.118563E+00 + geodesic : 0.476754E-01 0.119188E-01 + ffm_dgemm : 0.142741E-01 0.356853E-02 + fmf_dgemm : 0.438578E-01 0.109645E-01 + m_diagonalize : 0.244308E-02 0.610769E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141749E-01 0.354373E-02 + local pseudopotentials : 0.442004E-02 0.110501E-02 + non-local pseudopotentials : 0.703790E+00 0.175947E+00 + hartree potentials : 0.660896E-03 0.165224E-03 + ion-ion interaction : 0.124906E+01 0.312264E+00 + structure factors : 0.314851E-01 0.787127E-02 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.452933E-01 0.113233E-01 + queue fft : 0.190793E+00 0.476983E-01 + queue fft (serial) : 0.101325E+00 0.253311E-01 + queue fft (message passing): 0.726955E-01 0.181739E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:38 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 178 -208.50889261 -1.1D-07 0.14800 0.04902 0.00000 0.00000 11962.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557049394 48.00000000000000 4.4429506061760549E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289749 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030127E+03 -0.15901E-06 0.20306E-04 + 20 -0.2085030130E+03 -0.29540E-08 0.72902E-08 + 30 -0.2085030131E+03 -0.97555E-09 0.63115E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030131E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132369E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607301068E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911205E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447124E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660963E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314854E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810146E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214602137E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249839E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820699E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101389E+00 ( 16.603eV) + 0.5789376E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591504E+00 ( 15.215eV) + 0.5451839E+00 ( 14.835eV) + 0.5445754E+00 ( 14.819eV) + 0.5443506E+00 ( 14.813eV) + 0.5308967E+00 ( 14.447eV) + 0.5159428E+00 ( 14.040eV) + 0.5053480E+00 ( 13.751eV) + 0.4950058E+00 ( 13.470eV) + 0.4710242E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642376E+00 ( 12.633eV) + 0.4331731E+00 ( 11.787eV) + 0.4253766E+00 ( 11.575eV) + 0.4205148E+00 ( 11.443eV) + 0.4037577E+00 ( 10.987eV) + 0.3904975E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543123E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206607E+00 ( 8.726eV) + 0.3195875E+00 ( 8.696eV) + 0.3173945E+00 ( 8.637eV) + 0.3007154E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346861E+00 ( 6.386eV) + 0.2101405E+00 ( 5.718eV) + 0.2038682E+00 ( 5.548eV) + 0.1834038E+00 ( 4.991eV) + 0.1830214E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561041E+00 ( 4.248eV) + -0.5593100E-01 ( -1.522eV) + -0.9214521E-01 ( -2.507eV) + -0.1149095E+00 ( -3.127eV) + -0.1290792E+00 ( -3.512eV) + -0.1355975E+00 ( -3.690eV) + -0.1425088E+00 ( -3.878eV) + -0.1743495E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517855E+00 ( -6.851eV) + -0.2836007E+00 ( -7.717eV) + -0.3082684E+00 ( -8.388eV) + -0.3982358E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030131E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307681E+01 + main loop : 0.870294E+01 + epilogue : 0.377660E-01 + total : 0.118175E+02 + cputime/step: 0.167364E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.662880E-01 0.127477E-02 + dot products : 0.171074E+01 0.328988E-01 + geodesic : 0.147600E+01 0.283846E-01 + ffm_dgemm : 0.276726E+00 0.532165E-02 + fmf_dgemm : 0.123343E+01 0.237199E-01 + m_diagonalize : 0.288017E-01 0.553878E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183836E+00 0.353531E-02 + local pseudopotentials : 0.557899E-03 0.107288E-04 + non-local pseudopotentials : 0.233144E+01 0.448354E-01 + hartree potentials : 0.840855E-02 0.161703E-03 + ion-ion interaction : 0.890699E+00 0.171288E-01 + structure factors : 0.699096E-01 0.134441E-02 + phase factors : 0.679493E-04 0.130672E-05 + masking and packing : 0.243308E+00 0.467900E-02 + queue fft : 0.248070E+01 0.477058E-01 + queue fft (serial) : 0.131827E+01 0.253513E-01 + queue fft (message passing): 0.947405E+00 0.182193E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:50 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287260 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088924E+03 -0.18292E-06 0.20697E-04 + 20 -0.2085088927E+03 -0.32067E-08 0.84283E-08 + 30 -0.2085088927E+03 -0.75254E-09 0.10293E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088927E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047406E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786650E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021761E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452724E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812434E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471012E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411440E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215573300E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398974E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047073E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103106E+00 ( 16.608eV) + 0.5790250E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586108E+00 ( 15.201eV) + 0.5449978E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442678E+00 ( 14.810eV) + 0.5310492E+00 ( 14.451eV) + 0.5159549E+00 ( 14.040eV) + 0.5053640E+00 ( 13.752eV) + 0.4950681E+00 ( 13.472eV) + 0.4710819E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643515E+00 ( 12.636eV) + 0.4330672E+00 ( 11.784eV) + 0.4252690E+00 ( 11.572eV) + 0.4202193E+00 ( 11.435eV) + 0.4038011E+00 ( 10.988eV) + 0.3905665E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542307E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276386E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196355E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007335E+00 ( 8.183eV) + 0.2737432E+00 ( 7.449eV) + 0.2346731E+00 ( 6.386eV) + 0.2101863E+00 ( 5.720eV) + 0.2038391E+00 ( 5.547eV) + 0.1834677E+00 ( 4.992eV) + 0.1830538E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560391E+00 ( 4.246eV) + -0.5590329E-01 ( -1.521eV) + -0.9207271E-01 ( -2.505eV) + -0.1148767E+00 ( -3.126eV) + -0.1289795E+00 ( -3.510eV) + -0.1355763E+00 ( -3.689eV) + -0.1424169E+00 ( -3.875eV) + -0.1743031E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517244E+00 ( -6.850eV) + -0.2836012E+00 ( -7.717eV) + -0.3082796E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088927E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304733E+01 + main loop : 0.891742E+01 + epilogue : 0.371389E-01 + total : 0.120019E+02 + cputime/step: 0.156446E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.713236E-01 0.125129E-02 + dot products : 0.171524E+01 0.300919E-01 + geodesic : 0.160028E+01 0.280752E-01 + ffm_dgemm : 0.283283E+00 0.496989E-02 + fmf_dgemm : 0.122015E+01 0.214061E-01 + m_diagonalize : 0.288870E-01 0.506790E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201052E+00 0.352724E-02 + local pseudopotentials : 0.563860E-03 0.989228E-05 + non-local pseudopotentials : 0.225746E+01 0.396046E-01 + hartree potentials : 0.896049E-02 0.157201E-03 + ion-ion interaction : 0.889165E+00 0.155994E-01 + structure factors : 0.704076E-01 0.123522E-02 + phase factors : 0.629425E-04 0.110425E-05 + masking and packing : 0.253284E+00 0.444357E-02 + queue fft : 0.261108E+01 0.458084E-01 + queue fft (serial) : 0.142879E+01 0.250664E-01 + queue fft (message passing): 0.961653E+00 0.168711E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:02 2011 <<< + + -------- + Step 179 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054810 5.50352239 3.04451275 + 2 Si 14.0000 4.34634316 6.31865847 6.56885724 + 3 Si 14.0000 1.96090764 9.99395618 3.33787751 + 4 Si 14.0000 3.33598362 1.82822468 6.27549247 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19061331 9.13990231 8.72213067 + 7 Mg 12.0000 4.10627795 2.68227855 0.89123932 + 8 O 8.0000 0.10085521 8.29924376 1.64411775 + 9 O 8.0000 5.19603605 3.52293710 7.96925224 + 10 O 8.0000 3.44870531 7.26958201 3.44988715 + 11 O 8.0000 1.84818595 4.55259885 6.16348284 + 12 O 8.0000 0.52763365 5.82987272 9.54993098 + 13 O 8.0000 4.76925760 5.99230814 0.06343901 + 14 O 8.0000 1.25601027 2.13595805 2.34728434 + 15 O 8.0000 4.04088098 9.68622281 7.26608564 + 16 O 8.0000 4.58083215 11.32545441 3.58455689 + 17 O 8.0000 0.71605910 0.49672645 6.02881310 + 18 O 8.0000 0.09931534 7.70091678 5.62595334 + 19 O 8.0000 5.19757591 4.12126408 3.98741664 + 20 H 1.0000 5.56264140 9.28366735 4.86028727 + 21 H 1.0000 -0.26575015 2.53851350 4.75308272 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:02 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287260 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088927E+03 -0.31235E-09 0.27729E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088927E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047398E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786644E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021768E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452724E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812434E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471009E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411571E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215573289E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789398983E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047078E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103106E+00 ( 16.608eV) + 0.5790250E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586108E+00 ( 15.201eV) + 0.5449978E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442678E+00 ( 14.810eV) + 0.5310491E+00 ( 14.451eV) + 0.5159549E+00 ( 14.040eV) + 0.5053640E+00 ( 13.752eV) + 0.4950681E+00 ( 13.472eV) + 0.4710819E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643515E+00 ( 12.636eV) + 0.4330672E+00 ( 11.784eV) + 0.4252690E+00 ( 11.572eV) + 0.4202193E+00 ( 11.435eV) + 0.4038011E+00 ( 10.988eV) + 0.3905665E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542307E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196355E+00 ( 8.698eV) + 0.3173877E+00 ( 8.637eV) + 0.3007335E+00 ( 8.183eV) + 0.2737432E+00 ( 7.449eV) + 0.2346731E+00 ( 6.386eV) + 0.2101863E+00 ( 5.720eV) + 0.2038391E+00 ( 5.547eV) + 0.1834677E+00 ( 4.992eV) + 0.1830537E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560391E+00 ( 4.246eV) + -0.5590329E-01 ( -1.521eV) + -0.9207271E-01 ( -2.505eV) + -0.1148767E+00 ( -3.126eV) + -0.1289795E+00 ( -3.510eV) + -0.1355763E+00 ( -3.689eV) + -0.1424169E+00 ( -3.875eV) + -0.1743031E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517244E+00 ( -6.850eV) + -0.2836012E+00 ( -7.717eV) + -0.3082796E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088927E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00035 -0.00101 ) + 7 Mg ( -0.00002 -0.00035 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01475 ) + 13 O ( 0.00050 0.00922 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00786 ) + 15 O ( 0.00057 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397297E-01 + |F|/nion = 0.189189E-02 + max|Fatom|= 0.173974E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00046 ) + ( -0.00407 0.00045 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21032E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14799 + dE/dbeta = -0.00168 + dE/dgamma = 0.02709 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224066E+00 + main loop : 0.552229E+01 + epilogue : 0.368481E-01 + total : 0.578321E+01 + cputime/step: 0.138057E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.333002E-01 0.832504E-02 + dot products : 0.338125E+00 0.845314E-01 + geodesic : 0.450230E-01 0.112557E-01 + ffm_dgemm : 0.132058E-01 0.330144E-02 + fmf_dgemm : 0.410554E-01 0.102639E-01 + m_diagonalize : 0.246882E-02 0.617206E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141082E-01 0.352705E-02 + local pseudopotentials : 0.432944E-02 0.108236E-02 + non-local pseudopotentials : 0.541027E+00 0.135257E+00 + hartree potentials : 0.635862E-03 0.158966E-03 + ion-ion interaction : 0.124372E+01 0.310929E+00 + structure factors : 0.308189E-01 0.770473E-02 + phase factors : 0.610352E-04 0.152588E-04 + masking and packing : 0.440402E-01 0.110101E-01 + queue fft : 0.180512E+00 0.451280E-01 + queue fft (serial) : 0.100541E+00 0.251353E-01 + queue fft (message passing): 0.650454E-01 0.162613E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:08 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 179 -208.50889272 -1.1D-07 0.14799 0.04902 0.00000 0.00000 11992.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557054418 48.00000000000000 4.4429455819283703E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289756 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030128E+03 -0.15894E-06 0.20291E-04 + 20 -0.2085030131E+03 -0.29530E-08 0.72855E-08 + 30 -0.2085030131E+03 -0.97509E-09 0.63035E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030131E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132326E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300925E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911210E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447134E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660965E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314831E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810228E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214601850E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249842E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820732E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101389E+00 ( 16.603eV) + 0.5789375E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591504E+00 ( 15.215eV) + 0.5451840E+00 ( 14.835eV) + 0.5445754E+00 ( 14.819eV) + 0.5443506E+00 ( 14.813eV) + 0.5308966E+00 ( 14.447eV) + 0.5159429E+00 ( 14.040eV) + 0.5053480E+00 ( 13.751eV) + 0.4950057E+00 ( 13.470eV) + 0.4710243E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642376E+00 ( 12.633eV) + 0.4331732E+00 ( 11.787eV) + 0.4253767E+00 ( 11.575eV) + 0.4205149E+00 ( 11.443eV) + 0.4037576E+00 ( 10.987eV) + 0.3904976E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543122E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276666E+00 ( 8.916eV) + 0.3206606E+00 ( 8.726eV) + 0.3195874E+00 ( 8.696eV) + 0.3173946E+00 ( 8.637eV) + 0.3007153E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346861E+00 ( 6.386eV) + 0.2101405E+00 ( 5.718eV) + 0.2038683E+00 ( 5.548eV) + 0.1834038E+00 ( 4.991eV) + 0.1830215E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561040E+00 ( 4.248eV) + -0.5593122E-01 ( -1.522eV) + -0.9214513E-01 ( -2.507eV) + -0.1149094E+00 ( -3.127eV) + -0.1290793E+00 ( -3.512eV) + -0.1355974E+00 ( -3.690eV) + -0.1425088E+00 ( -3.878eV) + -0.1743495E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517856E+00 ( -6.851eV) + -0.2836005E+00 ( -7.717eV) + -0.3082685E+00 ( -8.388eV) + -0.3982358E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030131E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306044E+01 + main loop : 0.861512E+01 + epilogue : 0.376489E-01 + total : 0.117132E+02 + cputime/step: 0.162549E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.672641E-01 0.126913E-02 + dot products : 0.163454E+01 0.308404E-01 + geodesic : 0.146534E+01 0.276479E-01 + ffm_dgemm : 0.274595E+00 0.518103E-02 + fmf_dgemm : 0.122741E+01 0.231586E-01 + m_diagonalize : 0.281453E-01 0.531044E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186793E+00 0.352440E-02 + local pseudopotentials : 0.560999E-03 0.105849E-04 + non-local pseudopotentials : 0.226127E+01 0.426655E-01 + hartree potentials : 0.851750E-02 0.160708E-03 + ion-ion interaction : 0.890123E+00 0.167948E-01 + structure factors : 0.692163E-01 0.130597E-02 + phase factors : 0.667572E-04 0.125957E-05 + masking and packing : 0.240614E+00 0.453989E-02 + queue fft : 0.248043E+01 0.468006E-01 + queue fft (serial) : 0.133382E+01 0.251664E-01 + queue fft (message passing): 0.931720E+00 0.175796E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:20 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287268 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088925E+03 -0.18284E-06 0.20682E-04 + 20 -0.2085088928E+03 -0.32033E-08 0.84227E-08 + 30 -0.2085088928E+03 -0.74914E-09 0.10281E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088928E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047400E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786831E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021792E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452707E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812451E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471057E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411846E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215573662E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399011E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047095E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103106E+00 ( 16.608eV) + 0.5790249E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586108E+00 ( 15.201eV) + 0.5449979E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442678E+00 ( 14.810eV) + 0.5310490E+00 ( 14.451eV) + 0.5159551E+00 ( 14.040eV) + 0.5053639E+00 ( 13.752eV) + 0.4950681E+00 ( 13.472eV) + 0.4710820E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643514E+00 ( 12.636eV) + 0.4330674E+00 ( 11.784eV) + 0.4252692E+00 ( 11.572eV) + 0.4202193E+00 ( 11.435eV) + 0.4038010E+00 ( 10.988eV) + 0.3905666E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542306E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196354E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007334E+00 ( 8.183eV) + 0.2737432E+00 ( 7.449eV) + 0.2346732E+00 ( 6.386eV) + 0.2101863E+00 ( 5.720eV) + 0.2038392E+00 ( 5.547eV) + 0.1834677E+00 ( 4.992eV) + 0.1830538E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560390E+00 ( 4.246eV) + -0.5590353E-01 ( -1.521eV) + -0.9207262E-01 ( -2.505eV) + -0.1148767E+00 ( -3.126eV) + -0.1289796E+00 ( -3.510eV) + -0.1355761E+00 ( -3.689eV) + -0.1424170E+00 ( -3.875eV) + -0.1743031E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517245E+00 ( -6.850eV) + -0.2836010E+00 ( -7.717eV) + -0.3082797E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088928E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306293E+01 + main loop : 0.915646E+01 + epilogue : 0.386221E-01 + total : 0.122580E+02 + cputime/step: 0.163508E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.707703E-01 0.126375E-02 + dot products : 0.181330E+01 0.323804E-01 + geodesic : 0.165540E+01 0.295607E-01 + ffm_dgemm : 0.286836E+00 0.512207E-02 + fmf_dgemm : 0.124347E+01 0.222048E-01 + m_diagonalize : 0.292044E-01 0.521507E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197997E+00 0.353567E-02 + local pseudopotentials : 0.564098E-03 0.100732E-04 + non-local pseudopotentials : 0.236728E+01 0.422729E-01 + hartree potentials : 0.931859E-02 0.166403E-03 + ion-ion interaction : 0.889577E+00 0.158853E-01 + structure factors : 0.717423E-01 0.128111E-02 + phase factors : 0.698566E-04 0.124744E-05 + masking and packing : 0.256439E+00 0.457927E-02 + queue fft : 0.264270E+01 0.471911E-01 + queue fft (serial) : 0.140946E+01 0.251690E-01 + queue fft (message passing): 0.100542E+01 0.179539E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:32 2011 <<< + + -------- + Step 180 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054741 5.50352557 3.04451236 + 2 Si 14.0000 4.34634327 6.31866162 6.56885734 + 3 Si 14.0000 1.96090949 9.99395819 3.33787685 + 4 Si 14.0000 3.33598119 1.82822900 6.27549285 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19061044 9.13990430 8.72212757 + 7 Mg 12.0000 4.10628025 2.68228289 0.89124213 + 8 O 8.0000 0.10085535 8.29924456 1.64411774 + 9 O 8.0000 5.19603534 3.52294263 7.96925196 + 10 O 8.0000 3.44870697 7.26958370 3.44988485 + 11 O 8.0000 1.84818372 4.55260350 6.16348485 + 12 O 8.0000 0.52763266 5.82987705 9.54993168 + 13 O 8.0000 4.76925803 5.99231014 0.06343802 + 14 O 8.0000 1.25600986 2.13595879 2.34728398 + 15 O 8.0000 4.04088083 9.68622840 7.26608572 + 16 O 8.0000 4.58083245 11.32545854 3.58455785 + 17 O 8.0000 0.71605823 0.49672865 6.02881185 + 18 O 8.0000 0.09931332 7.70091857 5.62595247 + 19 O 8.0000 5.19757737 4.12126862 3.98741723 + 20 H 1.0000 5.56264050 9.28367492 4.86028671 + 21 H 1.0000 -0.26574981 2.53851227 4.75308299 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287268 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088928E+03 -0.31005E-09 0.27748E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088928E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047392E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607786826E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021799E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452707E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812451E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471055E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265411977E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215573652E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399020E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047101E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103106E+00 ( 16.608eV) + 0.5790249E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586108E+00 ( 15.201eV) + 0.5449979E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442678E+00 ( 14.810eV) + 0.5310490E+00 ( 14.451eV) + 0.5159551E+00 ( 14.040eV) + 0.5053639E+00 ( 13.752eV) + 0.4950681E+00 ( 13.472eV) + 0.4710820E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643514E+00 ( 12.636eV) + 0.4330673E+00 ( 11.784eV) + 0.4252692E+00 ( 11.572eV) + 0.4202193E+00 ( 11.435eV) + 0.4038010E+00 ( 10.988eV) + 0.3905666E+00 ( 10.628eV) + 0.3623146E+00 ( 9.859eV) + 0.3542306E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196354E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007333E+00 ( 8.183eV) + 0.2737432E+00 ( 7.449eV) + 0.2346732E+00 ( 6.386eV) + 0.2101863E+00 ( 5.720eV) + 0.2038391E+00 ( 5.547eV) + 0.1834677E+00 ( 4.992eV) + 0.1830538E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560390E+00 ( 4.246eV) + -0.5590353E-01 ( -1.521eV) + -0.9207262E-01 ( -2.505eV) + -0.1148766E+00 ( -3.126eV) + -0.1289796E+00 ( -3.510eV) + -0.1355761E+00 ( -3.689eV) + -0.1424170E+00 ( -3.875eV) + -0.1743031E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517244E+00 ( -6.850eV) + -0.2836010E+00 ( -7.717eV) + -0.3082797E+00 ( -8.389eV) + -0.3982170E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088928E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01475 ) + 13 O ( 0.00050 0.00922 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00786 ) + 15 O ( 0.00057 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00023 -0.00493 ) + 17 O ( -0.00254 -0.00023 0.00493 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397297E-01 + |F|/nion = 0.189189E-02 + max|Fatom|= 0.173972E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00046 ) + ( -0.00407 0.00045 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21030E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00264 + dE/db = 0.00045 + dE/dc = -0.00313 + dE/dalpha = 0.14798 + dE/dbeta = -0.00168 + dE/dgamma = 0.02708 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223757E+00 + main loop : 0.557377E+01 + epilogue : 0.377510E-01 + total : 0.583528E+01 + cputime/step: 0.139344E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.343280E-01 0.858200E-02 + dot products : 0.357317E+00 0.893292E-01 + geodesic : 0.452561E-01 0.113140E-01 + ffm_dgemm : 0.133309E-01 0.333273E-02 + fmf_dgemm : 0.411313E-01 0.102828E-01 + m_diagonalize : 0.237393E-02 0.593483E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140996E-01 0.352490E-02 + local pseudopotentials : 0.430703E-02 0.107676E-02 + non-local pseudopotentials : 0.573271E+00 0.143318E+00 + hartree potentials : 0.653505E-03 0.163376E-03 + ion-ion interaction : 0.124361E+01 0.310904E+00 + structure factors : 0.311100E-01 0.777751E-02 + phase factors : 0.717640E-04 0.179410E-04 + masking and packing : 0.448074E-01 0.112019E-01 + queue fft : 0.190179E+00 0.475448E-01 + queue fft (serial) : 0.100664E+00 0.251659E-01 + queue fft (message passing): 0.729563E-01 0.182391E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:38 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 180 -208.50889283 -1.1D-07 0.14798 0.04902 0.00000 0.00000 12022.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557059546 48.00000000000000 4.4429404539414463E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289762 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030129E+03 -0.15887E-06 0.20275E-04 + 20 -0.2085030132E+03 -0.29532E-08 0.72811E-08 + 30 -0.2085030132E+03 -0.97907E-09 0.63071E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030132E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132285E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300777E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911216E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447146E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660968E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314807E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810291E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214601554E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249845E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820762E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101389E+00 ( 16.603eV) + 0.5789375E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591503E+00 ( 15.215eV) + 0.5451840E+00 ( 14.835eV) + 0.5445754E+00 ( 14.819eV) + 0.5443506E+00 ( 14.813eV) + 0.5308964E+00 ( 14.447eV) + 0.5159430E+00 ( 14.040eV) + 0.5053479E+00 ( 13.751eV) + 0.4950056E+00 ( 13.470eV) + 0.4710244E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642375E+00 ( 12.633eV) + 0.4331733E+00 ( 11.787eV) + 0.4253768E+00 ( 11.575eV) + 0.4205149E+00 ( 11.443eV) + 0.4037575E+00 ( 10.987eV) + 0.3904976E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543121E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276667E+00 ( 8.916eV) + 0.3206606E+00 ( 8.726eV) + 0.3195873E+00 ( 8.696eV) + 0.3173946E+00 ( 8.637eV) + 0.3007152E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346862E+00 ( 6.386eV) + 0.2101404E+00 ( 5.718eV) + 0.2038683E+00 ( 5.548eV) + 0.1834038E+00 ( 4.991eV) + 0.1830216E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561040E+00 ( 4.248eV) + -0.5593143E-01 ( -1.522eV) + -0.9214505E-01 ( -2.507eV) + -0.1149094E+00 ( -3.127eV) + -0.1290793E+00 ( -3.512eV) + -0.1355973E+00 ( -3.690eV) + -0.1425089E+00 ( -3.878eV) + -0.1743494E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517856E+00 ( -6.851eV) + -0.2836004E+00 ( -7.717eV) + -0.3082686E+00 ( -8.388eV) + -0.3982358E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030132E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305898E+01 + main loop : 0.835044E+01 + epilogue : 0.374191E-01 + total : 0.114468E+02 + cputime/step: 0.157556E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.668280E-01 0.126091E-02 + dot products : 0.152507E+01 0.287750E-01 + geodesic : 0.143353E+01 0.270477E-01 + ffm_dgemm : 0.271680E+00 0.512604E-02 + fmf_dgemm : 0.120093E+01 0.226591E-01 + m_diagonalize : 0.281274E-01 0.530706E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186856E+00 0.352559E-02 + local pseudopotentials : 0.566006E-03 0.106794E-04 + non-local pseudopotentials : 0.210985E+01 0.398085E-01 + hartree potentials : 0.827932E-02 0.156214E-03 + ion-ion interaction : 0.887486E+00 0.167450E-01 + structure factors : 0.695059E-01 0.131143E-02 + phase factors : 0.717640E-04 0.135404E-05 + masking and packing : 0.236394E+00 0.446027E-02 + queue fft : 0.244132E+01 0.460626E-01 + queue fft (serial) : 0.133450E+01 0.251792E-01 + queue fft (message passing): 0.899670E+00 0.169749E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:49 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287275 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088926E+03 -0.18276E-06 0.20666E-04 + 20 -0.2085088929E+03 -0.32042E-08 0.84172E-08 + 30 -0.2085088929E+03 -0.75181E-09 0.10287E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088929E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047391E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787009E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021823E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452690E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812467E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471103E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265412243E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215574018E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399048E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047120E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103107E+00 ( 16.608eV) + 0.5790248E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586107E+00 ( 15.201eV) + 0.5449979E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442677E+00 ( 14.810eV) + 0.5310489E+00 ( 14.451eV) + 0.5159552E+00 ( 14.040eV) + 0.5053638E+00 ( 13.752eV) + 0.4950680E+00 ( 13.472eV) + 0.4710821E+00 ( 12.819eV) + 0.4660172E+00 ( 12.681eV) + 0.4643513E+00 ( 12.636eV) + 0.4330675E+00 ( 11.784eV) + 0.4252693E+00 ( 11.572eV) + 0.4202193E+00 ( 11.435eV) + 0.4038008E+00 ( 10.988eV) + 0.3905666E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542305E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196353E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007332E+00 ( 8.183eV) + 0.2737432E+00 ( 7.449eV) + 0.2346732E+00 ( 6.386eV) + 0.2101862E+00 ( 5.720eV) + 0.2038393E+00 ( 5.547eV) + 0.1834676E+00 ( 4.992eV) + 0.1830539E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560389E+00 ( 4.246eV) + -0.5590377E-01 ( -1.521eV) + -0.9207253E-01 ( -2.505eV) + -0.1148766E+00 ( -3.126eV) + -0.1289797E+00 ( -3.510eV) + -0.1355760E+00 ( -3.689eV) + -0.1424171E+00 ( -3.875eV) + -0.1743030E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517245E+00 ( -6.850eV) + -0.2836008E+00 ( -7.717eV) + -0.3082798E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088929E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304866E+01 + main loop : 0.911062E+01 + epilogue : 0.371242E-01 + total : 0.121964E+02 + cputime/step: 0.159835E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.718505E-01 0.126054E-02 + dot products : 0.178551E+01 0.313247E-01 + geodesic : 0.163497E+01 0.286837E-01 + ffm_dgemm : 0.286284E+00 0.502253E-02 + fmf_dgemm : 0.123885E+01 0.217343E-01 + m_diagonalize : 0.289001E-01 0.507020E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201094E+00 0.352796E-02 + local pseudopotentials : 0.569105E-03 0.998430E-05 + non-local pseudopotentials : 0.234429E+01 0.411278E-01 + hartree potentials : 0.918555E-02 0.161150E-03 + ion-ion interaction : 0.887811E+00 0.155756E-01 + structure factors : 0.715225E-01 0.125478E-02 + phase factors : 0.669956E-04 0.117536E-05 + masking and packing : 0.255162E+00 0.447653E-02 + queue fft : 0.264037E+01 0.463223E-01 + queue fft (serial) : 0.142960E+01 0.250806E-01 + queue fft (message passing): 0.985707E+00 0.172931E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:01 2011 <<< + + -------- + Step 181 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054673 5.50352875 3.04451198 + 2 Si 14.0000 4.34634339 6.31866477 6.56885743 + 3 Si 14.0000 1.96091135 9.99396020 3.33787619 + 4 Si 14.0000 3.33597878 1.82823333 6.27549323 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19060757 9.13990630 8.72212449 + 7 Mg 12.0000 4.10628255 2.68228722 0.89124493 + 8 O 8.0000 0.10085549 8.29924537 1.64411773 + 9 O 8.0000 5.19603463 3.52294815 7.96925169 + 10 O 8.0000 3.44870862 7.26958538 3.44988255 + 11 O 8.0000 1.84818150 4.55260814 6.16348687 + 12 O 8.0000 0.52763166 5.82988138 9.54993239 + 13 O 8.0000 4.76925846 5.99231215 0.06343702 + 14 O 8.0000 1.25600944 2.13595953 2.34728362 + 15 O 8.0000 4.04088068 9.68623399 7.26608579 + 16 O 8.0000 4.58083275 11.32546268 3.58455881 + 17 O 8.0000 0.71605737 0.49673085 6.02881061 + 18 O 8.0000 0.09931130 7.70092037 5.62595160 + 19 O 8.0000 5.19757882 4.12127315 3.98741782 + 20 H 1.0000 5.56263960 9.28368248 4.86028614 + 21 H 1.0000 -0.26574948 2.53851104 4.75308327 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:01 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287275 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088929E+03 -0.31190E-09 0.27697E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088929E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047383E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787004E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021830E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452690E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812467E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471100E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265412373E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215574007E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399057E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047125E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103107E+00 ( 16.608eV) + 0.5790248E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586107E+00 ( 15.201eV) + 0.5449979E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442677E+00 ( 14.810eV) + 0.5310489E+00 ( 14.451eV) + 0.5159552E+00 ( 14.040eV) + 0.5053638E+00 ( 13.752eV) + 0.4950680E+00 ( 13.472eV) + 0.4710821E+00 ( 12.819eV) + 0.4660171E+00 ( 12.681eV) + 0.4643513E+00 ( 12.636eV) + 0.4330675E+00 ( 11.784eV) + 0.4252693E+00 ( 11.572eV) + 0.4202193E+00 ( 11.435eV) + 0.4038008E+00 ( 10.988eV) + 0.3905666E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542305E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206687E+00 ( 8.726eV) + 0.3196353E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007332E+00 ( 8.183eV) + 0.2737432E+00 ( 7.449eV) + 0.2346732E+00 ( 6.386eV) + 0.2101862E+00 ( 5.720eV) + 0.2038392E+00 ( 5.547eV) + 0.1834676E+00 ( 4.992eV) + 0.1830539E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560389E+00 ( 4.246eV) + -0.5590377E-01 ( -1.521eV) + -0.9207253E-01 ( -2.505eV) + -0.1148766E+00 ( -3.126eV) + -0.1289797E+00 ( -3.510eV) + -0.1355760E+00 ( -3.689eV) + -0.1424171E+00 ( -3.875eV) + -0.1743030E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517245E+00 ( -6.850eV) + -0.2836008E+00 ( -7.717eV) + -0.3082798E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088929E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01475 ) + 13 O ( 0.00050 0.00922 -0.01475 ) + 14 O ( -0.00057 0.00302 -0.00786 ) + 15 O ( 0.00057 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00023 -0.00494 ) + 17 O ( -0.00254 -0.00023 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397298E-01 + |F|/nion = 0.189190E-02 + max|Fatom|= 0.173971E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00046 ) + ( -0.00406 0.00044 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21029E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14797 + dE/dbeta = -0.00168 + dE/dgamma = 0.02707 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224149E+00 + main loop : 0.562263E+01 + epilogue : 0.373600E-01 + total : 0.588414E+01 + cputime/step: 0.140566E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.335565E-01 0.838912E-02 + dot products : 0.393982E+00 0.984955E-01 + geodesic : 0.468853E-01 0.117213E-01 + ffm_dgemm : 0.134201E-01 0.335503E-02 + fmf_dgemm : 0.426538E-01 0.106634E-01 + m_diagonalize : 0.241494E-02 0.603735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141001E-01 0.352502E-02 + local pseudopotentials : 0.438881E-02 0.109720E-02 + non-local pseudopotentials : 0.619564E+00 0.154891E+00 + hartree potentials : 0.635862E-03 0.158966E-03 + ion-ion interaction : 0.124415E+01 0.311038E+00 + structure factors : 0.317388E-01 0.793469E-02 + phase factors : 0.808239E-04 0.202060E-04 + masking and packing : 0.445967E-01 0.111492E-01 + queue fft : 0.190401E+00 0.476002E-01 + queue fft (serial) : 0.101083E+00 0.252708E-01 + queue fft (message passing): 0.728705E-01 0.182176E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:07 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 181 -208.50889294 -1.1D-07 0.14797 0.04902 0.00000 0.00000 12051.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557064395 48.00000000000001 4.4429356051978175E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289769 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030129E+03 -0.15879E-06 0.20260E-04 + 20 -0.2085030132E+03 -0.29523E-08 0.72764E-08 + 30 -0.2085030132E+03 -0.98058E-09 0.63047E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030132E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132243E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300636E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911222E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447156E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660971E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314785E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810368E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214601273E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249849E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820794E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101390E+00 ( 16.603eV) + 0.5789374E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591503E+00 ( 15.215eV) + 0.5451840E+00 ( 14.835eV) + 0.5445754E+00 ( 14.819eV) + 0.5443506E+00 ( 14.813eV) + 0.5308963E+00 ( 14.447eV) + 0.5159431E+00 ( 14.040eV) + 0.5053478E+00 ( 13.751eV) + 0.4950056E+00 ( 13.470eV) + 0.4710245E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642374E+00 ( 12.633eV) + 0.4331734E+00 ( 11.787eV) + 0.4253769E+00 ( 11.575eV) + 0.4205149E+00 ( 11.443eV) + 0.4037573E+00 ( 10.987eV) + 0.3904977E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543121E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276667E+00 ( 8.916eV) + 0.3206606E+00 ( 8.726eV) + 0.3195873E+00 ( 8.696eV) + 0.3173946E+00 ( 8.637eV) + 0.3007151E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346862E+00 ( 6.386eV) + 0.2101404E+00 ( 5.718eV) + 0.2038684E+00 ( 5.548eV) + 0.1834038E+00 ( 4.991eV) + 0.1830216E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561039E+00 ( 4.248eV) + -0.5593164E-01 ( -1.522eV) + -0.9214497E-01 ( -2.507eV) + -0.1149094E+00 ( -3.127eV) + -0.1290794E+00 ( -3.512eV) + -0.1355972E+00 ( -3.690eV) + -0.1425090E+00 ( -3.878eV) + -0.1743494E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517856E+00 ( -6.851eV) + -0.2836002E+00 ( -7.717eV) + -0.3082687E+00 ( -8.388eV) + -0.3982357E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030132E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306144E+01 + main loop : 0.821231E+01 + epilogue : 0.378330E-01 + total : 0.113116E+02 + cputime/step: 0.157929E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.667582E-01 0.128381E-02 + dot products : 0.148676E+01 0.285916E-01 + geodesic : 0.142536E+01 0.274108E-01 + ffm_dgemm : 0.273379E+00 0.525728E-02 + fmf_dgemm : 0.119339E+01 0.229497E-01 + m_diagonalize : 0.284889E-01 0.547863E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183376E+00 0.352645E-02 + local pseudopotentials : 0.614882E-03 0.118246E-04 + non-local pseudopotentials : 0.204682E+01 0.393620E-01 + hartree potentials : 0.797105E-02 0.153289E-03 + ion-ion interaction : 0.888696E+00 0.170903E-01 + structure factors : 0.659525E-01 0.126832E-02 + phase factors : 0.531673E-04 0.102245E-05 + masking and packing : 0.239130E+00 0.459866E-02 + queue fft : 0.240663E+01 0.462814E-01 + queue fft (serial) : 0.132076E+01 0.253993E-01 + queue fft (message passing): 0.886660E+00 0.170512E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:19 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287283 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088927E+03 -0.18268E-06 0.20651E-04 + 20 -0.2085088930E+03 -0.32055E-08 0.84123E-08 + 30 -0.2085088931E+03 -0.75657E-09 0.10261E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088931E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047386E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787189E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021854E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452673E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812484E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471149E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265412635E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215574378E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399085E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047142E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103107E+00 ( 16.608eV) + 0.5790248E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586107E+00 ( 15.201eV) + 0.5449980E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442677E+00 ( 14.810eV) + 0.5310488E+00 ( 14.451eV) + 0.5159554E+00 ( 14.040eV) + 0.5053637E+00 ( 13.752eV) + 0.4950680E+00 ( 13.472eV) + 0.4710822E+00 ( 12.819eV) + 0.4660172E+00 ( 12.681eV) + 0.4643512E+00 ( 12.636eV) + 0.4330676E+00 ( 11.784eV) + 0.4252695E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038007E+00 ( 10.988eV) + 0.3905667E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542304E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196352E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007331E+00 ( 8.183eV) + 0.2737433E+00 ( 7.449eV) + 0.2346732E+00 ( 6.386eV) + 0.2101862E+00 ( 5.720eV) + 0.2038393E+00 ( 5.547eV) + 0.1834676E+00 ( 4.992eV) + 0.1830540E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560389E+00 ( 4.246eV) + -0.5590401E-01 ( -1.521eV) + -0.9207245E-01 ( -2.505eV) + -0.1148765E+00 ( -3.126eV) + -0.1289798E+00 ( -3.510eV) + -0.1355759E+00 ( -3.689eV) + -0.1424171E+00 ( -3.875eV) + -0.1743029E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517246E+00 ( -6.850eV) + -0.2836006E+00 ( -7.717eV) + -0.3082799E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088931E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306269E+01 + main loop : 0.874956E+01 + epilogue : 0.375130E-01 + total : 0.118498E+02 + cputime/step: 0.156242E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.704288E-01 0.125766E-02 + dot products : 0.165835E+01 0.296134E-01 + geodesic : 0.159916E+01 0.285564E-01 + ffm_dgemm : 0.282325E+00 0.504152E-02 + fmf_dgemm : 0.120842E+01 0.215789E-01 + m_diagonalize : 0.288413E-01 0.515022E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198419E+00 0.354320E-02 + local pseudopotentials : 0.591993E-03 0.105713E-04 + non-local pseudopotentials : 0.217012E+01 0.387522E-01 + hartree potentials : 0.870633E-02 0.155470E-03 + ion-ion interaction : 0.891586E+00 0.159212E-01 + structure factors : 0.693545E-01 0.123847E-02 + phase factors : 0.710487E-04 0.126873E-05 + masking and packing : 0.247303E+00 0.441613E-02 + queue fft : 0.256001E+01 0.457144E-01 + queue fft (serial) : 0.141047E+01 0.251870E-01 + queue fft (message passing): 0.935713E+00 0.167092E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:30 2011 <<< + + -------- + Step 182 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054605 5.50353193 3.04451160 + 2 Si 14.0000 4.34634351 6.31866792 6.56885753 + 3 Si 14.0000 1.96091320 9.99396220 3.33787552 + 4 Si 14.0000 3.33597636 1.82823765 6.27549361 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19060471 9.13990829 8.72212140 + 7 Mg 12.0000 4.10628485 2.68229156 0.89124773 + 8 O 8.0000 0.10085563 8.29924617 1.64411771 + 9 O 8.0000 5.19603393 3.52295367 7.96925141 + 10 O 8.0000 3.44871028 7.26958707 3.44988025 + 11 O 8.0000 1.84817928 4.55261278 6.16348888 + 12 O 8.0000 0.52763067 5.82988570 9.54993310 + 13 O 8.0000 4.76925888 5.99231415 0.06343603 + 14 O 8.0000 1.25600903 2.13596027 2.34728326 + 15 O 8.0000 4.04088053 9.68623958 7.26608587 + 16 O 8.0000 4.58083306 11.32546681 3.58455976 + 17 O 8.0000 0.71605650 0.49673304 6.02880936 + 18 O 8.0000 0.09930929 7.70092216 5.62595073 + 19 O 8.0000 5.19758027 4.12127769 3.98741840 + 20 H 1.0000 5.56263870 9.28369004 4.86028558 + 21 H 1.0000 -0.26574915 2.53850981 4.75308355 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:30 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287283 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088931E+03 -0.31309E-09 0.27729E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088931E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047378E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787183E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021861E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452673E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812484E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471146E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265412765E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215574367E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399094E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047148E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103107E+00 ( 16.608eV) + 0.5790248E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586107E+00 ( 15.201eV) + 0.5449980E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442677E+00 ( 14.810eV) + 0.5310488E+00 ( 14.451eV) + 0.5159554E+00 ( 14.040eV) + 0.5053637E+00 ( 13.752eV) + 0.4950680E+00 ( 13.472eV) + 0.4710822E+00 ( 12.819eV) + 0.4660172E+00 ( 12.681eV) + 0.4643512E+00 ( 12.636eV) + 0.4330676E+00 ( 11.784eV) + 0.4252695E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038007E+00 ( 10.988eV) + 0.3905667E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542304E+00 ( 9.639eV) + 0.3404546E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196352E+00 ( 8.698eV) + 0.3173878E+00 ( 8.637eV) + 0.3007331E+00 ( 8.183eV) + 0.2737433E+00 ( 7.449eV) + 0.2346733E+00 ( 6.386eV) + 0.2101862E+00 ( 5.720eV) + 0.2038393E+00 ( 5.547eV) + 0.1834676E+00 ( 4.992eV) + 0.1830540E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560389E+00 ( 4.246eV) + -0.5590401E-01 ( -1.521eV) + -0.9207244E-01 ( -2.505eV) + -0.1148765E+00 ( -3.126eV) + -0.1289798E+00 ( -3.510eV) + -0.1355759E+00 ( -3.689eV) + -0.1424171E+00 ( -3.875eV) + -0.1743030E+00 ( -4.743eV) + -0.2278765E+00 ( -6.201eV) + -0.2517246E+00 ( -6.850eV) + -0.2836006E+00 ( -7.717eV) + -0.3082799E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088931E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00057 0.00302 -0.00786 ) + 15 O ( 0.00057 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00023 -0.00494 ) + 17 O ( -0.00254 -0.00023 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397299E-01 + |F|/nion = 0.189190E-02 + max|Fatom|= 0.173970E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00046 ) + ( -0.00406 0.00044 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21027E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14796 + dE/dbeta = -0.00167 + dE/dgamma = 0.02706 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224946E+00 + main loop : 0.562432E+01 + epilogue : 0.374880E-01 + total : 0.588676E+01 + cputime/step: 0.140608E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.343506E-01 0.858766E-02 + dot products : 0.385458E+00 0.963646E-01 + geodesic : 0.477765E-01 0.119441E-01 + ffm_dgemm : 0.139410E-01 0.348526E-02 + fmf_dgemm : 0.432606E-01 0.108151E-01 + m_diagonalize : 0.243878E-02 0.609696E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141811E-01 0.354528E-02 + local pseudopotentials : 0.440001E-02 0.110000E-02 + non-local pseudopotentials : 0.598406E+00 0.149602E+00 + hartree potentials : 0.710726E-03 0.177681E-03 + ion-ion interaction : 0.124933E+01 0.312334E+00 + structure factors : 0.313437E-01 0.783592E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.452957E-01 0.113239E-01 + queue fft : 0.190626E+00 0.476564E-01 + queue fft (serial) : 0.101208E+00 0.253021E-01 + queue fft (message passing): 0.727663E-01 0.181916E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 182 -208.50889305 -1.1D-07 0.14796 0.04902 0.00000 0.00000 12081.0 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557068980 47.99999999999999 4.4429310200655436E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289776 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030130E+03 -0.15872E-06 0.20245E-04 + 20 -0.2085030133E+03 -0.29497E-08 0.72710E-08 + 30 -0.2085030133E+03 -0.97594E-09 0.62954E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030133E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132200E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300493E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911227E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447166E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660973E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314763E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810445E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214600986E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249851E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820826E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101390E+00 ( 16.603eV) + 0.5789373E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591502E+00 ( 15.215eV) + 0.5451841E+00 ( 14.835eV) + 0.5445755E+00 ( 14.819eV) + 0.5443506E+00 ( 14.813eV) + 0.5308962E+00 ( 14.447eV) + 0.5159432E+00 ( 14.040eV) + 0.5053478E+00 ( 13.751eV) + 0.4950055E+00 ( 13.470eV) + 0.4710246E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642373E+00 ( 12.633eV) + 0.4331735E+00 ( 11.787eV) + 0.4253770E+00 ( 11.575eV) + 0.4205149E+00 ( 11.443eV) + 0.4037572E+00 ( 10.987eV) + 0.3904977E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543120E+00 ( 9.641eV) + 0.3404154E+00 ( 9.263eV) + 0.3276667E+00 ( 8.916eV) + 0.3206605E+00 ( 8.726eV) + 0.3195872E+00 ( 8.696eV) + 0.3173946E+00 ( 8.637eV) + 0.3007151E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346862E+00 ( 6.386eV) + 0.2101404E+00 ( 5.718eV) + 0.2038685E+00 ( 5.548eV) + 0.1834037E+00 ( 4.991eV) + 0.1830217E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561038E+00 ( 4.248eV) + -0.5593185E-01 ( -1.522eV) + -0.9214489E-01 ( -2.507eV) + -0.1149093E+00 ( -3.127eV) + -0.1290795E+00 ( -3.512eV) + -0.1355971E+00 ( -3.690eV) + -0.1425091E+00 ( -3.878eV) + -0.1743493E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517857E+00 ( -6.851eV) + -0.2836001E+00 ( -7.717eV) + -0.3082688E+00 ( -8.388eV) + -0.3982357E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030133E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307421E+01 + main loop : 0.856133E+01 + epilogue : 0.378981E-01 + total : 0.116734E+02 + cputime/step: 0.161535E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.683062E-01 0.128880E-02 + dot products : 0.159183E+01 0.300345E-01 + geodesic : 0.146643E+01 0.276686E-01 + ffm_dgemm : 0.274719E+00 0.518339E-02 + fmf_dgemm : 0.122733E+01 0.231571E-01 + m_diagonalize : 0.286379E-01 0.540337E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187623E+00 0.354005E-02 + local pseudopotentials : 0.577927E-03 0.109043E-04 + non-local pseudopotentials : 0.221124E+01 0.417215E-01 + hartree potentials : 0.851917E-02 0.160739E-03 + ion-ion interaction : 0.892344E+00 0.168367E-01 + structure factors : 0.692859E-01 0.130728E-02 + phase factors : 0.748634E-04 0.141252E-05 + masking and packing : 0.240144E+00 0.453103E-02 + queue fft : 0.247470E+01 0.466925E-01 + queue fft (serial) : 0.133947E+01 0.252730E-01 + queue fft (message passing): 0.922866E+00 0.174126E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:48 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287291 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088928E+03 -0.18260E-06 0.20636E-04 + 20 -0.2085088932E+03 -0.32006E-08 0.84068E-08 + 30 -0.2085088932E+03 -0.75529E-09 0.10273E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088932E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047376E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787364E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021885E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452657E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812501E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471193E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265413044E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215574729E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399122E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047167E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103107E+00 ( 16.608eV) + 0.5790247E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586107E+00 ( 15.201eV) + 0.5449981E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442677E+00 ( 14.810eV) + 0.5310487E+00 ( 14.451eV) + 0.5159555E+00 ( 14.040eV) + 0.5053637E+00 ( 13.752eV) + 0.4950679E+00 ( 13.472eV) + 0.4710823E+00 ( 12.819eV) + 0.4660172E+00 ( 12.681eV) + 0.4643511E+00 ( 12.636eV) + 0.4330678E+00 ( 11.784eV) + 0.4252697E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038006E+00 ( 10.988eV) + 0.3905667E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542303E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276387E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196351E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007330E+00 ( 8.183eV) + 0.2737433E+00 ( 7.449eV) + 0.2346733E+00 ( 6.386eV) + 0.2101861E+00 ( 5.720eV) + 0.2038394E+00 ( 5.547eV) + 0.1834676E+00 ( 4.992eV) + 0.1830541E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560388E+00 ( 4.246eV) + -0.5590425E-01 ( -1.521eV) + -0.9207236E-01 ( -2.505eV) + -0.1148765E+00 ( -3.126eV) + -0.1289799E+00 ( -3.510eV) + -0.1355757E+00 ( -3.689eV) + -0.1424172E+00 ( -3.875eV) + -0.1743029E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517247E+00 ( -6.850eV) + -0.2836004E+00 ( -7.717eV) + -0.3082801E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088932E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306394E+01 + main loop : 0.872222E+01 + epilogue : 0.366979E-01 + total : 0.118229E+02 + cputime/step: 0.158586E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.690041E-01 0.125462E-02 + dot products : 0.167960E+01 0.305382E-01 + geodesic : 0.160762E+01 0.292295E-01 + ffm_dgemm : 0.284921E+00 0.518038E-02 + fmf_dgemm : 0.120869E+01 0.219762E-01 + m_diagonalize : 0.289767E-01 0.526849E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.195029E+00 0.354599E-02 + local pseudopotentials : 0.596046E-03 0.108372E-04 + non-local pseudopotentials : 0.216036E+01 0.392793E-01 + hartree potentials : 0.859571E-02 0.156286E-03 + ion-ion interaction : 0.890768E+00 0.161958E-01 + structure factors : 0.688126E-01 0.125114E-02 + phase factors : 0.650883E-04 0.118342E-05 + masking and packing : 0.245109E+00 0.445653E-02 + queue fft : 0.253101E+01 0.460184E-01 + queue fft (serial) : 0.138556E+01 0.251920E-01 + queue fft (message passing): 0.933440E+00 0.169716E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:00 2011 <<< + + -------- + Step 183 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054537 5.50353510 3.04451122 + 2 Si 14.0000 4.34634362 6.31867107 6.56885763 + 3 Si 14.0000 1.96091504 9.99396421 3.33787486 + 4 Si 14.0000 3.33597395 1.82824196 6.27549398 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19060185 9.13991029 8.72211831 + 7 Mg 12.0000 4.10628714 2.68229588 0.89125053 + 8 O 8.0000 0.10085577 8.29924698 1.64411770 + 9 O 8.0000 5.19603322 3.52295919 7.96925114 + 10 O 8.0000 3.44871193 7.26958875 3.44987796 + 11 O 8.0000 1.84817706 4.55261742 6.16349089 + 12 O 8.0000 0.52762968 5.82989002 9.54993380 + 13 O 8.0000 4.76925931 5.99231615 0.06343504 + 14 O 8.0000 1.25600862 2.13596101 2.34728290 + 15 O 8.0000 4.04088038 9.68624517 7.26608594 + 16 O 8.0000 4.58083336 11.32547093 3.58456072 + 17 O 8.0000 0.71605563 0.49673524 6.02880812 + 18 O 8.0000 0.09930728 7.70092395 5.62594986 + 19 O 8.0000 5.19758172 4.12128222 3.98741899 + 20 H 1.0000 5.56263780 9.28369758 4.86028502 + 21 H 1.0000 -0.26574881 2.53850859 4.75308383 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287291 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088932E+03 -0.30867E-09 0.27479E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088932E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047369E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787359E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021892E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452657E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812501E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471191E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265413175E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215574718E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399131E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047172E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103107E+00 ( 16.608eV) + 0.5790247E+00 ( 15.756eV) + 0.5643151E+00 ( 15.356eV) + 0.5586107E+00 ( 15.201eV) + 0.5449981E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442677E+00 ( 14.810eV) + 0.5310487E+00 ( 14.451eV) + 0.5159555E+00 ( 14.040eV) + 0.5053637E+00 ( 13.752eV) + 0.4950679E+00 ( 13.472eV) + 0.4710823E+00 ( 12.819eV) + 0.4660172E+00 ( 12.681eV) + 0.4643511E+00 ( 12.636eV) + 0.4330678E+00 ( 11.784eV) + 0.4252697E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038006E+00 ( 10.988eV) + 0.3905667E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542303E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196351E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007330E+00 ( 8.183eV) + 0.2737433E+00 ( 7.449eV) + 0.2346733E+00 ( 6.386eV) + 0.2101861E+00 ( 5.720eV) + 0.2038394E+00 ( 5.547eV) + 0.1834676E+00 ( 4.992eV) + 0.1830541E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560388E+00 ( 4.246eV) + -0.5590425E-01 ( -1.521eV) + -0.9207236E-01 ( -2.505eV) + -0.1148765E+00 ( -3.126eV) + -0.1289799E+00 ( -3.510eV) + -0.1355758E+00 ( -3.689eV) + -0.1424172E+00 ( -3.875eV) + -0.1743029E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517247E+00 ( -6.850eV) + -0.2836004E+00 ( -7.717eV) + -0.3082801E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088932E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00057 0.00302 -0.00786 ) + 15 O ( 0.00057 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397300E-01 + |F|/nion = 0.189190E-02 + max|Fatom|= 0.173968E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00046 ) + ( -0.00406 0.00044 -0.01537 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21026E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14796 + dE/dbeta = -0.00167 + dE/dgamma = 0.02705 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223507E+00 + main loop : 0.555423E+01 + epilogue : 0.373540E-01 + total : 0.581509E+01 + cputime/step: 0.138856E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341580E-01 0.853950E-02 + dot products : 0.353315E+00 0.883288E-01 + geodesic : 0.440807E-01 0.110202E-01 + ffm_dgemm : 0.132082E-01 0.330204E-02 + fmf_dgemm : 0.406570E-01 0.101643E-01 + m_diagonalize : 0.237536E-02 0.593841E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140929E-01 0.352323E-02 + local pseudopotentials : 0.432110E-02 0.108027E-02 + non-local pseudopotentials : 0.573193E+00 0.143298E+00 + hartree potentials : 0.669956E-03 0.167489E-03 + ion-ion interaction : 0.124357E+01 0.310892E+00 + structure factors : 0.311255E-01 0.778139E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.440261E-01 0.110065E-01 + queue fft : 0.180622E+00 0.451554E-01 + queue fft (serial) : 0.998073E-01 0.249518E-01 + queue fft (message passing): 0.655513E-01 0.163878E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:06 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 183 -208.50889317 -1.1D-07 0.14796 0.04902 0.00000 0.00000 12110.3 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557076402 48.00000000000000 4.4429235977361259E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289782 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030130E+03 -0.15865E-06 0.20229E-04 + 20 -0.2085030133E+03 -0.29487E-08 0.72668E-08 + 30 -0.2085030134E+03 -0.97560E-09 0.62926E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030134E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132157E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300343E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911233E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447177E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660976E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314739E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810513E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214600687E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249854E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820858E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101390E+00 ( 16.603eV) + 0.5789373E+00 ( 15.754eV) + 0.5644756E+00 ( 15.360eV) + 0.5591502E+00 ( 15.215eV) + 0.5451841E+00 ( 14.835eV) + 0.5445755E+00 ( 14.819eV) + 0.5443505E+00 ( 14.813eV) + 0.5308961E+00 ( 14.447eV) + 0.5159433E+00 ( 14.040eV) + 0.5053477E+00 ( 13.751eV) + 0.4950055E+00 ( 13.470eV) + 0.4710247E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642372E+00 ( 12.633eV) + 0.4331736E+00 ( 11.787eV) + 0.4253771E+00 ( 11.575eV) + 0.4205149E+00 ( 11.443eV) + 0.4037571E+00 ( 10.987eV) + 0.3904978E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543119E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276667E+00 ( 8.916eV) + 0.3206605E+00 ( 8.726eV) + 0.3195871E+00 ( 8.696eV) + 0.3173946E+00 ( 8.637eV) + 0.3007150E+00 ( 8.183eV) + 0.2738327E+00 ( 7.451eV) + 0.2346862E+00 ( 6.386eV) + 0.2101403E+00 ( 5.718eV) + 0.2038686E+00 ( 5.548eV) + 0.1834037E+00 ( 4.991eV) + 0.1830218E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561038E+00 ( 4.248eV) + -0.5593206E-01 ( -1.522eV) + -0.9214481E-01 ( -2.507eV) + -0.1149093E+00 ( -3.127eV) + -0.1290795E+00 ( -3.512eV) + -0.1355970E+00 ( -3.690eV) + -0.1425091E+00 ( -3.878eV) + -0.1743493E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517857E+00 ( -6.851eV) + -0.2835999E+00 ( -7.717eV) + -0.3082688E+00 ( -8.388eV) + -0.3982357E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030134E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306148E+01 + main loop : 0.862633E+01 + epilogue : 0.370288E-01 + total : 0.117248E+02 + cputime/step: 0.159747E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.686245E-01 0.127082E-02 + dot products : 0.161393E+01 0.298877E-01 + geodesic : 0.146011E+01 0.270390E-01 + ffm_dgemm : 0.273616E+00 0.506696E-02 + fmf_dgemm : 0.122276E+01 0.226438E-01 + m_diagonalize : 0.282135E-01 0.522472E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190186E+00 0.352197E-02 + local pseudopotentials : 0.576973E-03 0.106847E-04 + non-local pseudopotentials : 0.224770E+01 0.416240E-01 + hartree potentials : 0.855589E-02 0.158442E-03 + ion-ion interaction : 0.887908E+00 0.164427E-01 + structure factors : 0.693719E-01 0.128467E-02 + phase factors : 0.739098E-04 0.136870E-05 + masking and packing : 0.242473E+00 0.449025E-02 + queue fft : 0.251334E+01 0.465433E-01 + queue fft (serial) : 0.135665E+01 0.251232E-01 + queue fft (message passing): 0.939926E+00 0.174060E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:17 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287298 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088929E+03 -0.18252E-06 0.20621E-04 + 20 -0.2085088933E+03 -0.31964E-08 0.84018E-08 + 30 -0.2085088933E+03 -0.75076E-09 0.10291E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088933E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047366E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787538E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021915E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452640E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812517E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471238E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265413458E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215575076E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399158E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047192E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103108E+00 ( 16.608eV) + 0.5790247E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586106E+00 ( 15.201eV) + 0.5449981E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442676E+00 ( 14.810eV) + 0.5310486E+00 ( 14.451eV) + 0.5159556E+00 ( 14.040eV) + 0.5053636E+00 ( 13.752eV) + 0.4950678E+00 ( 13.472eV) + 0.4710823E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643510E+00 ( 12.636eV) + 0.4330679E+00 ( 11.784eV) + 0.4252699E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038004E+00 ( 10.988eV) + 0.3905668E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542302E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196351E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007329E+00 ( 8.183eV) + 0.2737433E+00 ( 7.449eV) + 0.2346733E+00 ( 6.386eV) + 0.2101861E+00 ( 5.719eV) + 0.2038395E+00 ( 5.547eV) + 0.1834675E+00 ( 4.992eV) + 0.1830542E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560387E+00 ( 4.246eV) + -0.5590449E-01 ( -1.521eV) + -0.9207227E-01 ( -2.505eV) + -0.1148764E+00 ( -3.126eV) + -0.1289800E+00 ( -3.510eV) + -0.1355756E+00 ( -3.689eV) + -0.1424173E+00 ( -3.875eV) + -0.1743028E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517247E+00 ( -6.850eV) + -0.2836002E+00 ( -7.717eV) + -0.3082802E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088933E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306977E+01 + main loop : 0.875777E+01 + epilogue : 0.372221E-01 + total : 0.118648E+02 + cputime/step: 0.153645E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.730350E-01 0.128132E-02 + dot products : 0.162451E+01 0.285002E-01 + geodesic : 0.160996E+01 0.282448E-01 + ffm_dgemm : 0.284651E+00 0.499388E-02 + fmf_dgemm : 0.120816E+01 0.211957E-01 + m_diagonalize : 0.289483E-01 0.507865E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.202158E+00 0.354663E-02 + local pseudopotentials : 0.563145E-03 0.987973E-05 + non-local pseudopotentials : 0.210578E+01 0.369435E-01 + hartree potentials : 0.837731E-02 0.146970E-03 + ion-ion interaction : 0.892915E+00 0.156652E-01 + structure factors : 0.675726E-01 0.118548E-02 + phase factors : 0.729561E-04 0.127993E-05 + masking and packing : 0.260406E+00 0.456853E-02 + queue fft : 0.262783E+01 0.461023E-01 + queue fft (serial) : 0.145390E+01 0.255070E-01 + queue fft (message passing): 0.959725E+00 0.168373E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:29 2011 <<< + + -------- + Step 184 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054469 5.50353827 3.04451084 + 2 Si 14.0000 4.34634374 6.31867422 6.56885772 + 3 Si 14.0000 1.96091689 9.99396621 3.33787420 + 4 Si 14.0000 3.33597154 1.82824628 6.27549436 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19059899 9.13991228 8.72211523 + 7 Mg 12.0000 4.10628943 2.68230021 0.89125333 + 8 O 8.0000 0.10085591 8.29924778 1.64411769 + 9 O 8.0000 5.19603252 3.52296471 7.96925087 + 10 O 8.0000 3.44871358 7.26959044 3.44987567 + 11 O 8.0000 1.84817485 4.55262205 6.16349289 + 12 O 8.0000 0.52762869 5.82989434 9.54993451 + 13 O 8.0000 4.76925973 5.99231815 0.06343405 + 14 O 8.0000 1.25600820 2.13596174 2.34728254 + 15 O 8.0000 4.04088022 9.68625075 7.26608601 + 16 O 8.0000 4.58083366 11.32547506 3.58456168 + 17 O 8.0000 0.71605477 0.49673743 6.02880688 + 18 O 8.0000 0.09930527 7.70092575 5.62594899 + 19 O 8.0000 5.19758316 4.12128674 3.98741957 + 20 H 1.0000 5.56263691 9.28370513 4.86028445 + 21 H 1.0000 -0.26574848 2.53850736 4.75308410 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:29 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287298 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088933E+03 -0.30742E-09 0.27312E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088933E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047359E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787533E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021922E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452640E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812517E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471235E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265413589E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215575065E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399167E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047197E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103108E+00 ( 16.608eV) + 0.5790247E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586106E+00 ( 15.201eV) + 0.5449981E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442676E+00 ( 14.810eV) + 0.5310486E+00 ( 14.451eV) + 0.5159556E+00 ( 14.040eV) + 0.5053636E+00 ( 13.752eV) + 0.4950678E+00 ( 13.472eV) + 0.4710824E+00 ( 12.819eV) + 0.4660172E+00 ( 12.681eV) + 0.4643510E+00 ( 12.636eV) + 0.4330679E+00 ( 11.784eV) + 0.4252699E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038004E+00 ( 10.988eV) + 0.3905668E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542302E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196351E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007329E+00 ( 8.183eV) + 0.2737433E+00 ( 7.449eV) + 0.2346733E+00 ( 6.386eV) + 0.2101861E+00 ( 5.719eV) + 0.2038395E+00 ( 5.547eV) + 0.1834675E+00 ( 4.992eV) + 0.1830542E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560387E+00 ( 4.246eV) + -0.5590449E-01 ( -1.521eV) + -0.9207227E-01 ( -2.505eV) + -0.1148764E+00 ( -3.126eV) + -0.1289800E+00 ( -3.510eV) + -0.1355756E+00 ( -3.689eV) + -0.1424173E+00 ( -3.875eV) + -0.1743028E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517247E+00 ( -6.850eV) + -0.2836002E+00 ( -7.717eV) + -0.3082802E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088933E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00057 0.00302 -0.00786 ) + 15 O ( 0.00057 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397301E-01 + |F|/nion = 0.189191E-02 + max|Fatom|= 0.173967E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00049 0.00046 ) + ( -0.00406 0.00044 -0.01536 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21025E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14795 + dE/dbeta = -0.00167 + dE/dgamma = 0.02704 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224753E+00 + main loop : 0.558895E+01 + epilogue : 0.359120E-01 + total : 0.584962E+01 + cputime/step: 0.139724E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338621E-01 0.846553E-02 + dot products : 0.352221E+00 0.880554E-01 + geodesic : 0.456338E-01 0.114084E-01 + ffm_dgemm : 0.140040E-01 0.350100E-02 + fmf_dgemm : 0.419633E-01 0.104908E-01 + m_diagonalize : 0.244308E-02 0.610769E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141530E-01 0.353825E-02 + local pseudopotentials : 0.442505E-02 0.110626E-02 + non-local pseudopotentials : 0.576385E+00 0.144096E+00 + hartree potentials : 0.655174E-03 0.163794E-03 + ion-ion interaction : 0.124721E+01 0.311802E+00 + structure factors : 0.310907E-01 0.777268E-02 + phase factors : 0.910759E-04 0.227690E-04 + masking and packing : 0.459831E-01 0.114958E-01 + queue fft : 0.193230E+00 0.483076E-01 + queue fft (serial) : 0.101886E+00 0.254714E-01 + queue fft (message passing): 0.746078E-01 0.186520E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 184 -208.50889328 -1.1D-07 0.14795 0.04902 0.00000 0.00000 12139.8 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557082055 48.00000000000000 4.4429179453686629E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289789 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030131E+03 -0.15859E-06 0.20214E-04 + 20 -0.2085030134E+03 -0.29489E-08 0.72626E-08 + 30 -0.2085030134E+03 -0.97845E-09 0.62913E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030134E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132116E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300195E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911238E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447188E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660979E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314714E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810583E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214600389E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249857E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820889E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101390E+00 ( 16.603eV) + 0.5789372E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591502E+00 ( 15.215eV) + 0.5451841E+00 ( 14.835eV) + 0.5445755E+00 ( 14.819eV) + 0.5443505E+00 ( 14.813eV) + 0.5308960E+00 ( 14.447eV) + 0.5159435E+00 ( 14.040eV) + 0.5053476E+00 ( 13.751eV) + 0.4950054E+00 ( 13.470eV) + 0.4710247E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642371E+00 ( 12.633eV) + 0.4331737E+00 ( 11.787eV) + 0.4253772E+00 ( 11.575eV) + 0.4205150E+00 ( 11.443eV) + 0.4037570E+00 ( 10.987eV) + 0.3904978E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543118E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276667E+00 ( 8.916eV) + 0.3206605E+00 ( 8.726eV) + 0.3195870E+00 ( 8.696eV) + 0.3173947E+00 ( 8.637eV) + 0.3007149E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346863E+00 ( 6.386eV) + 0.2101403E+00 ( 5.718eV) + 0.2038686E+00 ( 5.548eV) + 0.1834037E+00 ( 4.991eV) + 0.1830219E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561037E+00 ( 4.248eV) + -0.5593227E-01 ( -1.522eV) + -0.9214473E-01 ( -2.507eV) + -0.1149092E+00 ( -3.127eV) + -0.1290796E+00 ( -3.512eV) + -0.1355969E+00 ( -3.690eV) + -0.1425092E+00 ( -3.878eV) + -0.1743493E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517858E+00 ( -6.851eV) + -0.2835998E+00 ( -7.717eV) + -0.3082689E+00 ( -8.388eV) + -0.3982357E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030134E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305639E+01 + main loop : 0.856245E+01 + epilogue : 0.375500E-01 + total : 0.116564E+02 + cputime/step: 0.158564E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.680971E-01 0.126106E-02 + dot products : 0.158406E+01 0.293345E-01 + geodesic : 0.146123E+01 0.270599E-01 + ffm_dgemm : 0.272606E+00 0.504826E-02 + fmf_dgemm : 0.122371E+01 0.226612E-01 + m_diagonalize : 0.281353E-01 0.521024E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190210E+00 0.352240E-02 + local pseudopotentials : 0.559092E-03 0.103535E-04 + non-local pseudopotentials : 0.220078E+01 0.407552E-01 + hartree potentials : 0.839329E-02 0.155431E-03 + ion-ion interaction : 0.887179E+00 0.164292E-01 + structure factors : 0.685334E-01 0.126914E-02 + phase factors : 0.658035E-04 0.121858E-05 + masking and packing : 0.243700E+00 0.451296E-02 + queue fft : 0.250274E+01 0.463471E-01 + queue fft (serial) : 0.135623E+01 0.251154E-01 + queue fft (message passing): 0.932158E+00 0.172622E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:47 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287306 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088930E+03 -0.18244E-06 0.20606E-04 + 20 -0.2085088934E+03 -0.31977E-08 0.83963E-08 + 30 -0.2085088934E+03 -0.74968E-09 0.10252E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088934E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047362E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787717E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021946E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452623E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812534E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471283E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265413840E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215575433E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399195E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047213E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103108E+00 ( 16.608eV) + 0.5790246E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586106E+00 ( 15.201eV) + 0.5449982E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442676E+00 ( 14.810eV) + 0.5310485E+00 ( 14.451eV) + 0.5159558E+00 ( 14.040eV) + 0.5053635E+00 ( 13.752eV) + 0.4950678E+00 ( 13.472eV) + 0.4710824E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643509E+00 ( 12.636eV) + 0.4330681E+00 ( 11.784eV) + 0.4252701E+00 ( 11.572eV) + 0.4202194E+00 ( 11.435eV) + 0.4038003E+00 ( 10.988eV) + 0.3905668E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542301E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196350E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007328E+00 ( 8.183eV) + 0.2737434E+00 ( 7.449eV) + 0.2346733E+00 ( 6.386eV) + 0.2101860E+00 ( 5.719eV) + 0.2038396E+00 ( 5.547eV) + 0.1834675E+00 ( 4.992eV) + 0.1830543E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560386E+00 ( 4.246eV) + -0.5590473E-01 ( -1.521eV) + -0.9207218E-01 ( -2.505eV) + -0.1148764E+00 ( -3.126eV) + -0.1289801E+00 ( -3.510eV) + -0.1355755E+00 ( -3.689eV) + -0.1424174E+00 ( -3.875eV) + -0.1743028E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517248E+00 ( -6.850eV) + -0.2835999E+00 ( -7.717eV) + -0.3082803E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088934E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304643E+01 + main loop : 0.860610E+01 + epilogue : 0.370522E-01 + total : 0.116896E+02 + cputime/step: 0.156475E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.690501E-01 0.125546E-02 + dot products : 0.162283E+01 0.295059E-01 + geodesic : 0.159912E+01 0.290749E-01 + ffm_dgemm : 0.283632E+00 0.515695E-02 + fmf_dgemm : 0.120761E+01 0.219566E-01 + m_diagonalize : 0.289679E-01 0.526688E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193903E+00 0.352550E-02 + local pseudopotentials : 0.566959E-03 0.103084E-04 + non-local pseudopotentials : 0.210317E+01 0.382394E-01 + hartree potentials : 0.860262E-02 0.156411E-03 + ion-ion interaction : 0.887396E+00 0.161345E-01 + structure factors : 0.683753E-01 0.124319E-02 + phase factors : 0.689030E-04 0.125278E-05 + masking and packing : 0.243024E+00 0.441862E-02 + queue fft : 0.250041E+01 0.454620E-01 + queue fft (serial) : 0.137798E+01 0.250541E-01 + queue fft (message passing): 0.914242E+00 0.166226E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:58 2011 <<< + + -------- + Step 185 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054401 5.50354144 3.04451045 + 2 Si 14.0000 4.34634386 6.31867736 6.56885782 + 3 Si 14.0000 1.96091873 9.99396821 3.33787354 + 4 Si 14.0000 3.33596913 1.82825059 6.27549474 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19059614 9.13991427 8.72211215 + 7 Mg 12.0000 4.10629172 2.68230453 0.89125612 + 8 O 8.0000 0.10085605 8.29924859 1.64411768 + 9 O 8.0000 5.19603182 3.52297022 7.96925059 + 10 O 8.0000 3.44871523 7.26959212 3.44987338 + 11 O 8.0000 1.84817263 4.55262668 6.16349490 + 12 O 8.0000 0.52762771 5.82989865 9.54993521 + 13 O 8.0000 4.76926016 5.99232015 0.06343306 + 14 O 8.0000 1.25600779 2.13596248 2.34728218 + 15 O 8.0000 4.04088007 9.68625632 7.26608609 + 16 O 8.0000 4.58083397 11.32547918 3.58456263 + 17 O 8.0000 0.71605390 0.49673963 6.02880564 + 18 O 8.0000 0.09930326 7.70092754 5.62594812 + 19 O 8.0000 5.19758461 4.12129126 3.98742015 + 20 H 1.0000 5.56263601 9.28371266 4.86028389 + 21 H 1.0000 -0.26574814 2.53850614 4.75308438 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:58 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287306 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088934E+03 -0.31015E-09 0.27695E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088934E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047354E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787711E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021953E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452623E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812534E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471280E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265413972E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215575422E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399204E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047219E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103108E+00 ( 16.608eV) + 0.5790246E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586106E+00 ( 15.201eV) + 0.5449982E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442676E+00 ( 14.810eV) + 0.5310485E+00 ( 14.451eV) + 0.5159558E+00 ( 14.040eV) + 0.5053635E+00 ( 13.752eV) + 0.4950678E+00 ( 13.472eV) + 0.4710824E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643509E+00 ( 12.636eV) + 0.4330680E+00 ( 11.784eV) + 0.4252701E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4038003E+00 ( 10.988eV) + 0.3905668E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542301E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196350E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007328E+00 ( 8.183eV) + 0.2737434E+00 ( 7.449eV) + 0.2346734E+00 ( 6.386eV) + 0.2101860E+00 ( 5.719eV) + 0.2038396E+00 ( 5.547eV) + 0.1834675E+00 ( 4.992eV) + 0.1830543E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560386E+00 ( 4.246eV) + -0.5590473E-01 ( -1.521eV) + -0.9207218E-01 ( -2.505eV) + -0.1148763E+00 ( -3.126eV) + -0.1289801E+00 ( -3.510eV) + -0.1355755E+00 ( -3.689eV) + -0.1424174E+00 ( -3.875eV) + -0.1743028E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517248E+00 ( -6.850eV) + -0.2836000E+00 ( -7.717eV) + -0.3082803E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088934E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00328 0.00328 ) + 11 O ( -0.00390 0.00328 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00056 0.00302 -0.00786 ) + 15 O ( 0.00056 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397302E-01 + |F|/nion = 0.189191E-02 + max|Fatom|= 0.173966E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00406 0.00044 -0.01536 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21023E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14794 + dE/dbeta = -0.00166 + dE/dgamma = 0.02703 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223880E+00 + main loop : 0.555593E+01 + epilogue : 0.375419E-01 + total : 0.581735E+01 + cputime/step: 0.138898E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.332105E-01 0.830263E-02 + dot products : 0.362655E+00 0.906637E-01 + geodesic : 0.433259E-01 0.108315E-01 + ffm_dgemm : 0.130923E-01 0.327307E-02 + fmf_dgemm : 0.403707E-01 0.100927E-01 + m_diagonalize : 0.237513E-02 0.593781E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141177E-01 0.352943E-02 + local pseudopotentials : 0.434899E-02 0.108725E-02 + non-local pseudopotentials : 0.572531E+00 0.143133E+00 + hartree potentials : 0.664473E-03 0.166118E-03 + ion-ion interaction : 0.124349E+01 0.310871E+00 + structure factors : 0.309219E-01 0.773048E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.442381E-01 0.110595E-01 + queue fft : 0.182256E+00 0.455640E-01 + queue fft (serial) : 0.100304E+00 0.250759E-01 + queue fft (message passing): 0.666614E-01 0.166653E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:04 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 185 -208.50889339 -1.1D-07 0.14794 0.04902 0.00000 0.00000 12168.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557084267 47.99999999999999 4.4429157327385838E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289796 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030132E+03 -0.15852E-06 0.20199E-04 + 20 -0.2085030135E+03 -0.29473E-08 0.72576E-08 + 30 -0.2085030135E+03 -0.97845E-09 0.62937E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030135E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132075E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607300048E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911243E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447199E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660981E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314691E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810643E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214600097E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249860E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820920E+00 + + orbital energies: + 0.7052563E+00 ( 19.191eV) + 0.6101390E+00 ( 16.603eV) + 0.5789372E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591501E+00 ( 15.215eV) + 0.5451842E+00 ( 14.835eV) + 0.5445755E+00 ( 14.819eV) + 0.5443505E+00 ( 14.813eV) + 0.5308959E+00 ( 14.447eV) + 0.5159436E+00 ( 14.040eV) + 0.5053475E+00 ( 13.751eV) + 0.4950053E+00 ( 13.470eV) + 0.4710248E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642371E+00 ( 12.633eV) + 0.4331738E+00 ( 11.787eV) + 0.4253773E+00 ( 11.575eV) + 0.4205150E+00 ( 11.443eV) + 0.4037569E+00 ( 10.987eV) + 0.3904979E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543117E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276668E+00 ( 8.916eV) + 0.3206605E+00 ( 8.726eV) + 0.3195870E+00 ( 8.696eV) + 0.3173947E+00 ( 8.637eV) + 0.3007148E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346863E+00 ( 6.386eV) + 0.2101403E+00 ( 5.718eV) + 0.2038687E+00 ( 5.548eV) + 0.1834037E+00 ( 4.991eV) + 0.1830220E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561037E+00 ( 4.248eV) + -0.5593248E-01 ( -1.522eV) + -0.9214465E-01 ( -2.507eV) + -0.1149092E+00 ( -3.127eV) + -0.1290797E+00 ( -3.512eV) + -0.1355968E+00 ( -3.690eV) + -0.1425093E+00 ( -3.878eV) + -0.1743492E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517858E+00 ( -6.851eV) + -0.2835996E+00 ( -7.717eV) + -0.3082690E+00 ( -8.388eV) + -0.3982357E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030135E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305833E+01 + main loop : 0.819724E+01 + epilogue : 0.370851E-01 + total : 0.112927E+02 + cputime/step: 0.157639E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.654399E-01 0.125846E-02 + dot products : 0.150409E+01 0.289248E-01 + geodesic : 0.141956E+01 0.272992E-01 + ffm_dgemm : 0.270101E+00 0.519425E-02 + fmf_dgemm : 0.118881E+01 0.228617E-01 + m_diagonalize : 0.279870E-01 0.538212E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183278E+00 0.352457E-02 + local pseudopotentials : 0.559807E-03 0.107655E-04 + non-local pseudopotentials : 0.207105E+01 0.398279E-01 + hartree potentials : 0.809765E-02 0.155724E-03 + ion-ion interaction : 0.887940E+00 0.170758E-01 + structure factors : 0.671489E-01 0.129133E-02 + phase factors : 0.710487E-04 0.136632E-05 + masking and packing : 0.230998E+00 0.444227E-02 + queue fft : 0.237953E+01 0.457601E-01 + queue fft (serial) : 0.130987E+01 0.251898E-01 + queue fft (message passing): 0.869786E+00 0.167266E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:16 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503013 mode=bracket + new step= 0.00 predicted energy= -208.508893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287314 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088931E+03 -0.18237E-06 0.20591E-04 + 20 -0.2085088935E+03 -0.31973E-08 0.83911E-08 + 30 -0.2085088935E+03 -0.74979E-09 0.10250E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088935E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047354E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787890E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021977E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452607E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812550E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471327E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265414231E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215575780E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399232E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047237E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103108E+00 ( 16.608eV) + 0.5790245E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586106E+00 ( 15.201eV) + 0.5449983E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442676E+00 ( 14.810eV) + 0.5310484E+00 ( 14.451eV) + 0.5159559E+00 ( 14.040eV) + 0.5053634E+00 ( 13.752eV) + 0.4950677E+00 ( 13.472eV) + 0.4710825E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643508E+00 ( 12.636eV) + 0.4330682E+00 ( 11.784eV) + 0.4252702E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4038001E+00 ( 10.988eV) + 0.3905669E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542300E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196349E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007327E+00 ( 8.183eV) + 0.2737434E+00 ( 7.449eV) + 0.2346734E+00 ( 6.386eV) + 0.2101860E+00 ( 5.719eV) + 0.2038397E+00 ( 5.547eV) + 0.1834675E+00 ( 4.992eV) + 0.1830544E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560386E+00 ( 4.246eV) + -0.5590497E-01 ( -1.521eV) + -0.9207210E-01 ( -2.505eV) + -0.1148763E+00 ( -3.126eV) + -0.1289802E+00 ( -3.510eV) + -0.1355754E+00 ( -3.689eV) + -0.1424175E+00 ( -3.875eV) + -0.1743027E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517249E+00 ( -6.850eV) + -0.2835997E+00 ( -7.717eV) + -0.3082804E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088935E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305188E+01 + main loop : 0.870123E+01 + epilogue : 0.357351E-01 + total : 0.117888E+02 + cputime/step: 0.155379E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.712051E-01 0.127152E-02 + dot products : 0.163341E+01 0.291680E-01 + geodesic : 0.158254E+01 0.282596E-01 + ffm_dgemm : 0.285083E+00 0.509077E-02 + fmf_dgemm : 0.120149E+01 0.214551E-01 + m_diagonalize : 0.286138E-01 0.510961E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197486E+00 0.352654E-02 + local pseudopotentials : 0.566959E-03 0.101243E-04 + non-local pseudopotentials : 0.213654E+01 0.381524E-01 + hartree potentials : 0.850582E-02 0.151890E-03 + ion-ion interaction : 0.892231E+00 0.159327E-01 + structure factors : 0.683541E-01 0.122061E-02 + phase factors : 0.658035E-04 0.117506E-05 + masking and packing : 0.250903E+00 0.448042E-02 + queue fft : 0.256340E+01 0.457750E-01 + queue fft (serial) : 0.140915E+01 0.251633E-01 + queue fft (message passing): 0.941626E+00 0.168148E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:27 2011 <<< + + -------- + Step 186 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054333 5.50354461 3.04451007 + 2 Si 14.0000 4.34634398 6.31868050 6.56885792 + 3 Si 14.0000 1.96092058 9.99397021 3.33787288 + 4 Si 14.0000 3.33596673 1.82825490 6.27549511 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19059329 9.13991627 8.72210907 + 7 Mg 12.0000 4.10629401 2.68230884 0.89125892 + 8 O 8.0000 0.10085619 8.29924939 1.64411767 + 9 O 8.0000 5.19603112 3.52297572 7.96925032 + 10 O 8.0000 3.44871688 7.26959381 3.44987109 + 11 O 8.0000 1.84817042 4.55263130 6.16349690 + 12 O 8.0000 0.52762672 5.82990296 9.54993592 + 13 O 8.0000 4.76926058 5.99232215 0.06343207 + 14 O 8.0000 1.25600738 2.13596321 2.34728183 + 15 O 8.0000 4.04087992 9.68626190 7.26608616 + 16 O 8.0000 4.58083427 11.32548329 3.58456358 + 17 O 8.0000 0.71605304 0.49674182 6.02880441 + 18 O 8.0000 0.09930125 7.70092933 5.62594726 + 19 O 8.0000 5.19758605 4.12129578 3.98742073 + 20 H 1.0000 5.56263511 9.28372019 4.86028333 + 21 H 1.0000 -0.26574780 2.53850492 4.75308466 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:27 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287314 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088935E+03 -0.31019E-09 0.27695E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088935E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047346E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607787885E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251021984E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452607E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812550E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471325E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265414364E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215575770E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399241E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047242E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103108E+00 ( 16.608eV) + 0.5790245E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586106E+00 ( 15.201eV) + 0.5449983E+00 ( 14.830eV) + 0.5447218E+00 ( 14.823eV) + 0.5442676E+00 ( 14.810eV) + 0.5310484E+00 ( 14.451eV) + 0.5159559E+00 ( 14.040eV) + 0.5053634E+00 ( 13.752eV) + 0.4950677E+00 ( 13.472eV) + 0.4710825E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643508E+00 ( 12.636eV) + 0.4330682E+00 ( 11.784eV) + 0.4252702E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4038002E+00 ( 10.988eV) + 0.3905669E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542300E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196349E+00 ( 8.698eV) + 0.3173879E+00 ( 8.637eV) + 0.3007327E+00 ( 8.183eV) + 0.2737434E+00 ( 7.449eV) + 0.2346734E+00 ( 6.386eV) + 0.2101860E+00 ( 5.719eV) + 0.2038397E+00 ( 5.547eV) + 0.1834675E+00 ( 4.992eV) + 0.1830544E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560385E+00 ( 4.246eV) + -0.5590497E-01 ( -1.521eV) + -0.9207210E-01 ( -2.505eV) + -0.1148763E+00 ( -3.126eV) + -0.1289801E+00 ( -3.510eV) + -0.1355754E+00 ( -3.689eV) + -0.1424175E+00 ( -3.875eV) + -0.1743027E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517249E+00 ( -6.850eV) + -0.2835998E+00 ( -7.717eV) + -0.3082804E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088935E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00005 ) + 4 Si ( -0.00080 0.00006 0.00005 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00056 0.00302 -0.00786 ) + 15 O ( 0.00056 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397303E-01 + |F|/nion = 0.189192E-02 + max|Fatom|= 0.173964E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00406 0.00044 -0.01536 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21022E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14793 + dE/dbeta = -0.00166 + dE/dgamma = 0.02702 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222040E+00 + main loop : 0.550495E+01 + epilogue : 0.368121E-01 + total : 0.576380E+01 + cputime/step: 0.137624E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341108E-01 0.852770E-02 + dot products : 0.329525E+00 0.823813E-01 + geodesic : 0.417619E-01 0.104405E-01 + ffm_dgemm : 0.126741E-01 0.316852E-02 + fmf_dgemm : 0.386016E-01 0.965041E-02 + m_diagonalize : 0.232124E-02 0.580311E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141222E-01 0.353056E-02 + local pseudopotentials : 0.436401E-02 0.109100E-02 + non-local pseudopotentials : 0.533419E+00 0.133355E+00 + hartree potentials : 0.597954E-03 0.149488E-03 + ion-ion interaction : 0.124337E+01 0.310842E+00 + structure factors : 0.302849E-01 0.757122E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.448866E-01 0.112216E-01 + queue fft : 0.178740E+00 0.446850E-01 + queue fft (serial) : 0.102032E+00 0.255080E-01 + queue fft (message passing): 0.628288E-01 0.157072E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 186 -208.50889350 -1.1D-07 0.14793 0.04902 0.00000 0.00000 12197.8 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557089184 48.00000000000001 4.4429108164933950E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289802 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030132E+03 -0.15845E-06 0.20184E-04 + 20 -0.2085030135E+03 -0.29437E-08 0.72527E-08 + 30 -0.2085030135E+03 -0.97150E-09 0.62841E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030135E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423132031E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299901E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911248E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447210E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660984E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314668E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810715E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214599801E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249862E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820953E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101391E+00 ( 16.603eV) + 0.5789371E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591501E+00 ( 15.215eV) + 0.5451842E+00 ( 14.835eV) + 0.5445755E+00 ( 14.819eV) + 0.5443505E+00 ( 14.813eV) + 0.5308958E+00 ( 14.447eV) + 0.5159437E+00 ( 14.040eV) + 0.5053475E+00 ( 13.751eV) + 0.4950053E+00 ( 13.470eV) + 0.4710249E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642370E+00 ( 12.633eV) + 0.4331739E+00 ( 11.787eV) + 0.4253775E+00 ( 11.575eV) + 0.4205150E+00 ( 11.443eV) + 0.4037568E+00 ( 10.987eV) + 0.3904979E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543116E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276668E+00 ( 8.916eV) + 0.3206604E+00 ( 8.726eV) + 0.3195869E+00 ( 8.696eV) + 0.3173947E+00 ( 8.637eV) + 0.3007147E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346863E+00 ( 6.386eV) + 0.2101402E+00 ( 5.718eV) + 0.2038688E+00 ( 5.548eV) + 0.1834036E+00 ( 4.991eV) + 0.1830220E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561036E+00 ( 4.248eV) + -0.5593269E-01 ( -1.522eV) + -0.9214458E-01 ( -2.507eV) + -0.1149092E+00 ( -3.127eV) + -0.1290797E+00 ( -3.512eV) + -0.1355967E+00 ( -3.690eV) + -0.1425093E+00 ( -3.878eV) + -0.1743492E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517858E+00 ( -6.851eV) + -0.2835994E+00 ( -7.717eV) + -0.3082691E+00 ( -8.388eV) + -0.3982357E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030135E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305691E+01 + main loop : 0.848234E+01 + epilogue : 0.378389E-01 + total : 0.115771E+02 + cputime/step: 0.160044E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.667281E-01 0.125902E-02 + dot products : 0.157443E+01 0.297063E-01 + geodesic : 0.144970E+01 0.273528E-01 + ffm_dgemm : 0.271402E+00 0.512079E-02 + fmf_dgemm : 0.121350E+01 0.228962E-01 + m_diagonalize : 0.281515E-01 0.531161E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186485E+00 0.351858E-02 + local pseudopotentials : 0.576973E-03 0.108863E-04 + non-local pseudopotentials : 0.219083E+01 0.413364E-01 + hartree potentials : 0.831819E-02 0.156947E-03 + ion-ion interaction : 0.887216E+00 0.167399E-01 + structure factors : 0.682690E-01 0.128809E-02 + phase factors : 0.648499E-04 0.122358E-05 + masking and packing : 0.238141E+00 0.449322E-02 + queue fft : 0.246102E+01 0.464344E-01 + queue fft (serial) : 0.132955E+01 0.250859E-01 + queue fft (message passing): 0.919567E+00 0.173503E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:45 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287321 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088933E+03 -0.18229E-06 0.20576E-04 + 20 -0.2085088936E+03 -0.31952E-08 0.83849E-08 + 30 -0.2085088936E+03 -0.75383E-09 0.10261E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088936E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047344E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788061E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022007E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452590E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812566E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471371E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265414626E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215576122E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399268E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047262E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103109E+00 ( 16.608eV) + 0.5790245E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586105E+00 ( 15.201eV) + 0.5449983E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442675E+00 ( 14.810eV) + 0.5310483E+00 ( 14.451eV) + 0.5159561E+00 ( 14.040eV) + 0.5053633E+00 ( 13.752eV) + 0.4950676E+00 ( 13.472eV) + 0.4710826E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643507E+00 ( 12.636eV) + 0.4330683E+00 ( 11.784eV) + 0.4252704E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4038000E+00 ( 10.988eV) + 0.3905670E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542299E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276388E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196348E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007326E+00 ( 8.183eV) + 0.2737434E+00 ( 7.449eV) + 0.2346734E+00 ( 6.386eV) + 0.2101860E+00 ( 5.719eV) + 0.2038398E+00 ( 5.547eV) + 0.1834674E+00 ( 4.992eV) + 0.1830544E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560385E+00 ( 4.246eV) + -0.5590520E-01 ( -1.521eV) + -0.9207201E-01 ( -2.505eV) + -0.1148762E+00 ( -3.126eV) + -0.1289802E+00 ( -3.510eV) + -0.1355752E+00 ( -3.689eV) + -0.1424175E+00 ( -3.875eV) + -0.1743026E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517249E+00 ( -6.850eV) + -0.2835995E+00 ( -7.717eV) + -0.3082806E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088936E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305111E+01 + main loop : 0.901757E+01 + epilogue : 0.377560E-01 + total : 0.121064E+02 + cputime/step: 0.158203E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.714312E-01 0.125318E-02 + dot products : 0.174570E+01 0.306264E-01 + geodesic : 0.162859E+01 0.285718E-01 + ffm_dgemm : 0.283098E+00 0.496663E-02 + fmf_dgemm : 0.122619E+01 0.215120E-01 + m_diagonalize : 0.287406E-01 0.504222E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201012E+00 0.352653E-02 + local pseudopotentials : 0.567913E-03 0.996339E-05 + non-local pseudopotentials : 0.228798E+01 0.401399E-01 + hartree potentials : 0.906754E-02 0.159080E-03 + ion-ion interaction : 0.887093E+00 0.155630E-01 + structure factors : 0.707612E-01 0.124142E-02 + phase factors : 0.717640E-04 0.125902E-05 + masking and packing : 0.253536E+00 0.444801E-02 + queue fft : 0.263032E+01 0.461459E-01 + queue fft (serial) : 0.142428E+01 0.249874E-01 + queue fft (message passing): 0.981771E+00 0.172241E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:57 2011 <<< + + -------- + Step 187 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054265 5.50354777 3.04450969 + 2 Si 14.0000 4.34634410 6.31868364 6.56885801 + 3 Si 14.0000 1.96092242 9.99397221 3.33787222 + 4 Si 14.0000 3.33596433 1.82825920 6.27549549 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19059045 9.13991826 8.72210600 + 7 Mg 12.0000 4.10629630 2.68231315 0.89126171 + 8 O 8.0000 0.10085633 8.29925019 1.64411765 + 9 O 8.0000 5.19603042 3.52298122 7.96925005 + 10 O 8.0000 3.44871853 7.26959549 3.44986881 + 11 O 8.0000 1.84816822 4.55263592 6.16349890 + 12 O 8.0000 0.52762574 5.82990727 9.54993662 + 13 O 8.0000 4.76926101 5.99232414 0.06343109 + 14 O 8.0000 1.25600697 2.13596395 2.34728147 + 15 O 8.0000 4.04087977 9.68626747 7.26608624 + 16 O 8.0000 4.58083457 11.32548741 3.58456453 + 17 O 8.0000 0.71605217 0.49674401 6.02880317 + 18 O 8.0000 0.09929925 7.70093112 5.62594640 + 19 O 8.0000 5.19758750 4.12130029 3.98742131 + 20 H 1.0000 5.56263421 9.28372771 4.86028277 + 21 H 1.0000 -0.26574747 2.53850371 4.75308493 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:57 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287321 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088936E+03 -0.30786E-09 0.27395E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088936E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047337E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788056E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022014E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452590E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812566E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471369E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265414758E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215576112E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399277E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047267E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103109E+00 ( 16.608eV) + 0.5790245E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586105E+00 ( 15.201eV) + 0.5449983E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442675E+00 ( 14.810eV) + 0.5310482E+00 ( 14.451eV) + 0.5159561E+00 ( 14.040eV) + 0.5053633E+00 ( 13.752eV) + 0.4950677E+00 ( 13.472eV) + 0.4710826E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643507E+00 ( 12.636eV) + 0.4330683E+00 ( 11.784eV) + 0.4252704E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4038000E+00 ( 10.988eV) + 0.3905670E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542299E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206686E+00 ( 8.726eV) + 0.3196348E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007326E+00 ( 8.183eV) + 0.2737434E+00 ( 7.449eV) + 0.2346734E+00 ( 6.386eV) + 0.2101859E+00 ( 5.719eV) + 0.2038398E+00 ( 5.547eV) + 0.1834674E+00 ( 4.992eV) + 0.1830544E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560385E+00 ( 4.246eV) + -0.5590520E-01 ( -1.521eV) + -0.9207201E-01 ( -2.505eV) + -0.1148762E+00 ( -3.126eV) + -0.1289802E+00 ( -3.510eV) + -0.1355752E+00 ( -3.689eV) + -0.1424175E+00 ( -3.875eV) + -0.1743027E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517249E+00 ( -6.850eV) + -0.2835996E+00 ( -7.717eV) + -0.3082806E+00 ( -8.389eV) + -0.3982169E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088936E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00006 -0.00006 ) + 4 Si ( -0.00080 0.00006 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00056 0.00302 -0.00786 ) + 15 O ( 0.00056 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00809 -0.01176 ) + 19 O ( 0.00258 -0.00809 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397304E-01 + |F|/nion = 0.189192E-02 + max|Fatom|= 0.173963E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00406 0.00044 -0.01536 ) + ( 0.00025 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21020E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14793 + dE/dbeta = -0.00166 + dE/dgamma = 0.02701 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224101E+00 + main loop : 0.557568E+01 + epilogue : 0.381200E-01 + total : 0.583790E+01 + cputime/step: 0.139392E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336325E-01 0.840813E-02 + dot products : 0.351036E+00 0.877591E-01 + geodesic : 0.470800E-01 0.117700E-01 + ffm_dgemm : 0.142510E-01 0.356275E-02 + fmf_dgemm : 0.425951E-01 0.106488E-01 + m_diagonalize : 0.261784E-02 0.654459E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140860E-01 0.352150E-02 + local pseudopotentials : 0.439572E-02 0.109893E-02 + non-local pseudopotentials : 0.572456E+00 0.143114E+00 + hartree potentials : 0.699759E-03 0.174940E-03 + ion-ion interaction : 0.124308E+01 0.310769E+00 + structure factors : 0.310037E-01 0.775093E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.453742E-01 0.113435E-01 + queue fft : 0.188774E+00 0.471935E-01 + queue fft (serial) : 0.100418E+00 0.251045E-01 + queue fft (message passing): 0.718811E-01 0.179703E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 187 -208.50889361 -1.1D-07 0.14793 0.04902 0.00000 0.00000 12227.3 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557096378 48.00000000000000 4.4429036222481955E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289809 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030133E+03 -0.15837E-06 0.20169E-04 + 20 -0.2085030136E+03 -0.29426E-08 0.72486E-08 + 30 -0.2085030136E+03 -0.97184E-09 0.62882E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030136E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131989E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299759E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911254E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447220E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660986E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314645E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810776E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214599517E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249865E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356820984E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101391E+00 ( 16.603eV) + 0.5789371E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591500E+00 ( 15.215eV) + 0.5451842E+00 ( 14.835eV) + 0.5445755E+00 ( 14.819eV) + 0.5443505E+00 ( 14.813eV) + 0.5308957E+00 ( 14.447eV) + 0.5159438E+00 ( 14.040eV) + 0.5053474E+00 ( 13.751eV) + 0.4950052E+00 ( 13.470eV) + 0.4710250E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642369E+00 ( 12.633eV) + 0.4331740E+00 ( 11.787eV) + 0.4253776E+00 ( 11.575eV) + 0.4205150E+00 ( 11.443eV) + 0.4037567E+00 ( 10.987eV) + 0.3904980E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543116E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276668E+00 ( 8.916eV) + 0.3206604E+00 ( 8.726eV) + 0.3195868E+00 ( 8.696eV) + 0.3173947E+00 ( 8.637eV) + 0.3007146E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346863E+00 ( 6.386eV) + 0.2101402E+00 ( 5.718eV) + 0.2038689E+00 ( 5.548eV) + 0.1834036E+00 ( 4.991eV) + 0.1830221E+00 ( 4.980eV) + 0.1676841E+00 ( 4.563eV) + 0.1561036E+00 ( 4.248eV) + -0.5593290E-01 ( -1.522eV) + -0.9214450E-01 ( -2.507eV) + -0.1149091E+00 ( -3.127eV) + -0.1290798E+00 ( -3.512eV) + -0.1355966E+00 ( -3.690eV) + -0.1425094E+00 ( -3.878eV) + -0.1743491E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517859E+00 ( -6.851eV) + -0.2835993E+00 ( -7.717eV) + -0.3082692E+00 ( -8.388eV) + -0.3982356E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030136E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305926E+01 + main loop : 0.854175E+01 + epilogue : 0.365219E-01 + total : 0.116375E+02 + cputime/step: 0.164265E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.660906E-01 0.127097E-02 + dot products : 0.162373E+01 0.312257E-01 + geodesic : 0.146579E+01 0.281883E-01 + ffm_dgemm : 0.276040E+00 0.530846E-02 + fmf_dgemm : 0.122804E+01 0.236161E-01 + m_diagonalize : 0.284402E-01 0.546928E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.182965E+00 0.351855E-02 + local pseudopotentials : 0.550032E-03 0.105775E-04 + non-local pseudopotentials : 0.223446E+01 0.429704E-01 + hartree potentials : 0.842047E-02 0.161932E-03 + ion-ion interaction : 0.887390E+00 0.170652E-01 + structure factors : 0.683279E-01 0.131400E-02 + phase factors : 0.779629E-04 0.149929E-05 + masking and packing : 0.234710E+00 0.451365E-02 + queue fft : 0.243462E+01 0.468196E-01 + queue fft (serial) : 0.130336E+01 0.250646E-01 + queue fft (message passing): 0.918650E+00 0.176663E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:14 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287329 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088934E+03 -0.18222E-06 0.20561E-04 + 20 -0.2085088937E+03 -0.31940E-08 0.83793E-08 + 30 -0.2085088937E+03 -0.74881E-09 0.10264E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088937E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047336E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788232E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022037E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452574E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812583E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471415E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265415018E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215576465E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399304E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047286E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103109E+00 ( 16.608eV) + 0.5790244E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586105E+00 ( 15.201eV) + 0.5449984E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442675E+00 ( 14.810eV) + 0.5310481E+00 ( 14.451eV) + 0.5159562E+00 ( 14.040eV) + 0.5053632E+00 ( 13.752eV) + 0.4950676E+00 ( 13.472eV) + 0.4710827E+00 ( 12.819eV) + 0.4660174E+00 ( 12.681eV) + 0.4643506E+00 ( 12.636eV) + 0.4330685E+00 ( 11.784eV) + 0.4252706E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4037999E+00 ( 10.988eV) + 0.3905670E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542299E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196347E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007325E+00 ( 8.183eV) + 0.2737435E+00 ( 7.449eV) + 0.2346734E+00 ( 6.386eV) + 0.2101859E+00 ( 5.719eV) + 0.2038399E+00 ( 5.547eV) + 0.1834674E+00 ( 4.992eV) + 0.1830545E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560384E+00 ( 4.246eV) + -0.5590544E-01 ( -1.521eV) + -0.9207192E-01 ( -2.505eV) + -0.1148762E+00 ( -3.126eV) + -0.1289803E+00 ( -3.510eV) + -0.1355751E+00 ( -3.689eV) + -0.1424176E+00 ( -3.875eV) + -0.1743026E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517250E+00 ( -6.850eV) + -0.2835993E+00 ( -7.717eV) + -0.3082807E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305298E+01 + main loop : 0.852024E+01 + epilogue : 0.375090E-01 + total : 0.116107E+02 + cputime/step: 0.149478E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.716834E-01 0.125760E-02 + dot products : 0.155442E+01 0.272705E-01 + geodesic : 0.156231E+01 0.274089E-01 + ffm_dgemm : 0.280041E+00 0.491300E-02 + fmf_dgemm : 0.117972E+01 0.206968E-01 + m_diagonalize : 0.283451E-01 0.497283E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201005E+00 0.352641E-02 + local pseudopotentials : 0.617981E-03 0.108418E-04 + non-local pseudopotentials : 0.200043E+01 0.350952E-01 + hartree potentials : 0.843906E-02 0.148054E-03 + ion-ion interaction : 0.887348E+00 0.155675E-01 + structure factors : 0.657020E-01 0.115267E-02 + phase factors : 0.598431E-04 0.104988E-05 + masking and packing : 0.258308E+00 0.453172E-02 + queue fft : 0.258767E+01 0.453977E-01 + queue fft (serial) : 0.144404E+01 0.253340E-01 + queue fft (message passing): 0.936311E+00 0.164265E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:26 2011 <<< + + -------- + Step 188 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054197 5.50355094 3.04450931 + 2 Si 14.0000 4.34634422 6.31868678 6.56885811 + 3 Si 14.0000 1.96092426 9.99397421 3.33787155 + 4 Si 14.0000 3.33596193 1.82826351 6.27549587 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19058761 9.13992025 8.72210293 + 7 Mg 12.0000 4.10629858 2.68231746 0.89126450 + 8 O 8.0000 0.10085647 8.29925099 1.64411764 + 9 O 8.0000 5.19602972 3.52298672 7.96924978 + 10 O 8.0000 3.44872018 7.26959718 3.44986653 + 11 O 8.0000 1.84816601 4.55264054 6.16350089 + 12 O 8.0000 0.52762476 5.82991158 9.54993732 + 13 O 8.0000 4.76926143 5.99232614 0.06343010 + 14 O 8.0000 1.25600657 2.13596468 2.34728111 + 15 O 8.0000 4.04087962 9.68627303 7.26608631 + 16 O 8.0000 4.58083488 11.32549152 3.58456548 + 17 O 8.0000 0.71605131 0.49674620 6.02880194 + 18 O 8.0000 0.09929725 7.70093292 5.62594553 + 19 O 8.0000 5.19758894 4.12130480 3.98742189 + 20 H 1.0000 5.56263332 9.28373522 4.86028221 + 21 H 1.0000 -0.26574713 2.53850250 4.75308521 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:26 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287329 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088937E+03 -0.31086E-09 0.27608E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088937E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047328E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788227E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022044E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452574E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812583E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471413E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265415151E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215576454E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399313E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047291E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103109E+00 ( 16.608eV) + 0.5790244E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586105E+00 ( 15.201eV) + 0.5449984E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442675E+00 ( 14.810eV) + 0.5310481E+00 ( 14.451eV) + 0.5159562E+00 ( 14.040eV) + 0.5053633E+00 ( 13.752eV) + 0.4950676E+00 ( 13.472eV) + 0.4710827E+00 ( 12.819eV) + 0.4660173E+00 ( 12.681eV) + 0.4643506E+00 ( 12.636eV) + 0.4330685E+00 ( 11.784eV) + 0.4252706E+00 ( 11.572eV) + 0.4202195E+00 ( 11.435eV) + 0.4037999E+00 ( 10.988eV) + 0.3905670E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542299E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196347E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007325E+00 ( 8.183eV) + 0.2737435E+00 ( 7.449eV) + 0.2346735E+00 ( 6.386eV) + 0.2101859E+00 ( 5.719eV) + 0.2038399E+00 ( 5.547eV) + 0.1834674E+00 ( 4.992eV) + 0.1830545E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560384E+00 ( 4.246eV) + -0.5590544E-01 ( -1.521eV) + -0.9207192E-01 ( -2.505eV) + -0.1148761E+00 ( -3.126eV) + -0.1289803E+00 ( -3.510eV) + -0.1355751E+00 ( -3.689eV) + -0.1424176E+00 ( -3.875eV) + -0.1743026E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517250E+00 ( -6.850eV) + -0.2835994E+00 ( -7.717eV) + -0.3082807E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00056 0.00302 -0.00786 ) + 15 O ( 0.00056 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397304E-01 + |F|/nion = 0.189193E-02 + max|Fatom|= 0.173961E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21019E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14792 + dE/dbeta = -0.00165 + dE/dgamma = 0.02700 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223811E+00 + main loop : 0.554584E+01 + epilogue : 0.375760E-01 + total : 0.580722E+01 + cputime/step: 0.138646E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.330501E-01 0.826252E-02 + dot products : 0.365221E+00 0.913053E-01 + geodesic : 0.440993E-01 0.110248E-01 + ffm_dgemm : 0.132422E-01 0.331056E-02 + fmf_dgemm : 0.406778E-01 0.101694E-01 + m_diagonalize : 0.239301E-02 0.598252E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141091E-01 0.352728E-02 + local pseudopotentials : 0.436997E-02 0.109249E-02 + non-local pseudopotentials : 0.566857E+00 0.141714E+00 + hartree potentials : 0.651121E-03 0.162780E-03 + ion-ion interaction : 0.124332E+01 0.310831E+00 + structure factors : 0.306981E-01 0.767452E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.437305E-01 0.109326E-01 + queue fft : 0.179308E+00 0.448270E-01 + queue fft (serial) : 0.997732E-01 0.249433E-01 + queue fft (message passing): 0.646105E-01 0.161526E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:32 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 188 -208.50889372 -1.1D-07 0.14792 0.04902 0.00000 0.00000 12256.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557099306 48.00000000000000 4.4429006941015814E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289816 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030133E+03 -0.15831E-06 0.20154E-04 + 20 -0.2085030136E+03 -0.29431E-08 0.72441E-08 + 30 -0.2085030136E+03 -0.97623E-09 0.62861E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030136E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131948E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299611E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911259E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447231E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660989E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314621E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810845E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214599221E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249868E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821014E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101391E+00 ( 16.603eV) + 0.5789370E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591500E+00 ( 15.215eV) + 0.5451843E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443504E+00 ( 14.813eV) + 0.5308955E+00 ( 14.447eV) + 0.5159439E+00 ( 14.040eV) + 0.5053473E+00 ( 13.751eV) + 0.4950052E+00 ( 13.470eV) + 0.4710251E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642368E+00 ( 12.633eV) + 0.4331741E+00 ( 11.787eV) + 0.4253777E+00 ( 11.575eV) + 0.4205150E+00 ( 11.443eV) + 0.4037565E+00 ( 10.987eV) + 0.3904980E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543115E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276668E+00 ( 8.916eV) + 0.3206604E+00 ( 8.726eV) + 0.3195867E+00 ( 8.696eV) + 0.3173948E+00 ( 8.637eV) + 0.3007145E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346863E+00 ( 6.386eV) + 0.2101401E+00 ( 5.718eV) + 0.2038689E+00 ( 5.548eV) + 0.1834036E+00 ( 4.991eV) + 0.1830222E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561035E+00 ( 4.248eV) + -0.5593311E-01 ( -1.522eV) + -0.9214442E-01 ( -2.507eV) + -0.1149091E+00 ( -3.127eV) + -0.1290799E+00 ( -3.512eV) + -0.1355965E+00 ( -3.690eV) + -0.1425095E+00 ( -3.878eV) + -0.1743491E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517859E+00 ( -6.851eV) + -0.2835991E+00 ( -7.717eV) + -0.3082693E+00 ( -8.389eV) + -0.3982356E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030136E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306115E+01 + main loop : 0.850631E+01 + epilogue : 0.360880E-01 + total : 0.116036E+02 + cputime/step: 0.163583E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.658920E-01 0.126715E-02 + dot products : 0.160931E+01 0.309483E-01 + geodesic : 0.145373E+01 0.279564E-01 + ffm_dgemm : 0.274180E+00 0.527270E-02 + fmf_dgemm : 0.121831E+01 0.234291E-01 + m_diagonalize : 0.281954E-01 0.542219E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.182925E+00 0.351780E-02 + local pseudopotentials : 0.573874E-03 0.110360E-04 + non-local pseudopotentials : 0.222260E+01 0.427424E-01 + hartree potentials : 0.837851E-02 0.161125E-03 + ion-ion interaction : 0.887217E+00 0.170619E-01 + structure factors : 0.687301E-01 0.132173E-02 + phase factors : 0.739098E-04 0.142134E-05 + masking and packing : 0.235533E+00 0.452947E-02 + queue fft : 0.243811E+01 0.468867E-01 + queue fft (serial) : 0.130483E+01 0.250928E-01 + queue fft (message passing): 0.920752E+00 0.177068E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:43 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287336 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088935E+03 -0.18214E-06 0.20546E-04 + 20 -0.2085088938E+03 -0.31915E-08 0.83740E-08 + 30 -0.2085088938E+03 -0.74667E-09 0.10243E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088938E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047329E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788405E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022068E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452558E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812599E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471459E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265415408E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215576810E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399340E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047308E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103109E+00 ( 16.608eV) + 0.5790243E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586105E+00 ( 15.201eV) + 0.5449984E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442675E+00 ( 14.810eV) + 0.5310480E+00 ( 14.451eV) + 0.5159563E+00 ( 14.040eV) + 0.5053632E+00 ( 13.752eV) + 0.4950675E+00 ( 13.472eV) + 0.4710828E+00 ( 12.819eV) + 0.4660174E+00 ( 12.681eV) + 0.4643505E+00 ( 12.636eV) + 0.4330686E+00 ( 11.784eV) + 0.4252708E+00 ( 11.572eV) + 0.4202196E+00 ( 11.435eV) + 0.4037997E+00 ( 10.988eV) + 0.3905671E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542298E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196347E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007324E+00 ( 8.183eV) + 0.2737435E+00 ( 7.449eV) + 0.2346735E+00 ( 6.386eV) + 0.2101859E+00 ( 5.719eV) + 0.2038400E+00 ( 5.547eV) + 0.1834674E+00 ( 4.992eV) + 0.1830546E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560383E+00 ( 4.246eV) + -0.5590568E-01 ( -1.521eV) + -0.9207184E-01 ( -2.505eV) + -0.1148761E+00 ( -3.126eV) + -0.1289804E+00 ( -3.510eV) + -0.1355750E+00 ( -3.689eV) + -0.1424177E+00 ( -3.875eV) + -0.1743025E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517251E+00 ( -6.850eV) + -0.2835991E+00 ( -7.717eV) + -0.3082808E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088938E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304451E+01 + main loop : 0.872114E+01 + epilogue : 0.366511E-01 + total : 0.118023E+02 + cputime/step: 0.158566E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.689299E-01 0.125327E-02 + dot products : 0.167584E+01 0.304698E-01 + geodesic : 0.160299E+01 0.291453E-01 + ffm_dgemm : 0.282631E+00 0.513875E-02 + fmf_dgemm : 0.120851E+01 0.219729E-01 + m_diagonalize : 0.287659E-01 0.523017E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193844E+00 0.352444E-02 + local pseudopotentials : 0.571966E-03 0.103994E-04 + non-local pseudopotentials : 0.217603E+01 0.395641E-01 + hartree potentials : 0.873709E-02 0.158856E-03 + ion-ion interaction : 0.887208E+00 0.161311E-01 + structure factors : 0.692849E-01 0.125973E-02 + phase factors : 0.629425E-04 0.114441E-05 + masking and packing : 0.243843E+00 0.443350E-02 + queue fft : 0.252361E+01 0.458837E-01 + queue fft (serial) : 0.137362E+01 0.249750E-01 + queue fft (message passing): 0.936325E+00 0.170241E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:55 2011 <<< + + -------- + Step 189 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054130 5.50355410 3.04450893 + 2 Si 14.0000 4.34634434 6.31868992 6.56885821 + 3 Si 14.0000 1.96092610 9.99397621 3.33787090 + 4 Si 14.0000 3.33595954 1.82826781 6.27549624 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19058477 9.13992225 8.72209985 + 7 Mg 12.0000 4.10630086 2.68232177 0.89126728 + 8 O 8.0000 0.10085661 8.29925179 1.64411763 + 9 O 8.0000 5.19602903 3.52299222 7.96924951 + 10 O 8.0000 3.44872182 7.26959886 3.44986425 + 11 O 8.0000 1.84816381 4.55264515 6.16350289 + 12 O 8.0000 0.52762378 5.82991588 9.54993802 + 13 O 8.0000 4.76926186 5.99232813 0.06342911 + 14 O 8.0000 1.25600616 2.13596542 2.34728075 + 15 O 8.0000 4.04087947 9.68627859 7.26608639 + 16 O 8.0000 4.58083518 11.32549562 3.58456643 + 17 O 8.0000 0.71605045 0.49674839 6.02880071 + 18 O 8.0000 0.09929525 7.70093471 5.62594467 + 19 O 8.0000 5.19759038 4.12130931 3.98742246 + 20 H 1.0000 5.56263242 9.28374273 4.86028165 + 21 H 1.0000 -0.26574679 2.53850129 4.75308549 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:55 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287336 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088938E+03 -0.30938E-09 0.27660E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088938E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047322E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788400E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022075E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452558E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812599E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471457E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265415542E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215576800E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399349E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047314E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103109E+00 ( 16.608eV) + 0.5790243E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586105E+00 ( 15.201eV) + 0.5449985E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442675E+00 ( 14.810eV) + 0.5310480E+00 ( 14.451eV) + 0.5159563E+00 ( 14.040eV) + 0.5053632E+00 ( 13.752eV) + 0.4950675E+00 ( 13.472eV) + 0.4710828E+00 ( 12.819eV) + 0.4660174E+00 ( 12.681eV) + 0.4643505E+00 ( 12.636eV) + 0.4330686E+00 ( 11.784eV) + 0.4252708E+00 ( 11.572eV) + 0.4202196E+00 ( 11.435eV) + 0.4037998E+00 ( 10.988eV) + 0.3905671E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542298E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196347E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007324E+00 ( 8.183eV) + 0.2737435E+00 ( 7.449eV) + 0.2346735E+00 ( 6.386eV) + 0.2101859E+00 ( 5.719eV) + 0.2038399E+00 ( 5.547eV) + 0.1834674E+00 ( 4.992eV) + 0.1830546E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560383E+00 ( 4.246eV) + -0.5590568E-01 ( -1.521eV) + -0.9207183E-01 ( -2.505eV) + -0.1148761E+00 ( -3.126eV) + -0.1289804E+00 ( -3.510eV) + -0.1355750E+00 ( -3.689eV) + -0.1424177E+00 ( -3.875eV) + -0.1743025E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517250E+00 ( -6.850eV) + -0.2835992E+00 ( -7.717eV) + -0.3082808E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088938E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00116 ) + 2 Si ( 0.00071 0.00036 -0.00116 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00002 0.00036 -0.00101 ) + 7 Mg ( -0.00002 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00056 0.00302 -0.00786 ) + 15 O ( 0.00056 -0.00302 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397305E-01 + |F|/nion = 0.189193E-02 + max|Fatom|= 0.173960E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21018E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14791 + dE/dbeta = -0.00165 + dE/dgamma = 0.02699 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224583E+00 + main loop : 0.557077E+01 + epilogue : 0.382030E-01 + total : 0.583355E+01 + cputime/step: 0.139269E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338194E-01 0.845486E-02 + dot products : 0.360305E+00 0.900763E-01 + geodesic : 0.438533E-01 0.109633E-01 + ffm_dgemm : 0.136740E-01 0.341851E-02 + fmf_dgemm : 0.410957E-01 0.102739E-01 + m_diagonalize : 0.240207E-02 0.600517E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141132E-01 0.352830E-02 + local pseudopotentials : 0.434613E-02 0.108653E-02 + non-local pseudopotentials : 0.570625E+00 0.142656E+00 + hartree potentials : 0.609159E-03 0.152290E-03 + ion-ion interaction : 0.124327E+01 0.310818E+00 + structure factors : 0.307822E-01 0.769556E-02 + phase factors : 0.610352E-04 0.152588E-04 + masking and packing : 0.471580E-01 0.117895E-01 + queue fft : 0.191508E+00 0.478771E-01 + queue fft (serial) : 0.105256E+00 0.263140E-01 + queue fft (message passing): 0.711925E-01 0.177981E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:01 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 189 -208.50889383 -1.1D-07 0.14791 0.04902 0.00000 0.00000 12285.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557104306 48.00000000000001 4.4428956940123498E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289822 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030134E+03 -0.15824E-06 0.20139E-04 + 20 -0.2085030137E+03 -0.29414E-08 0.72389E-08 + 30 -0.2085030137E+03 -0.97391E-09 0.62775E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030137E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131904E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299458E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911264E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447242E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660991E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314596E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810915E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214598916E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249870E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821047E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101391E+00 ( 16.603eV) + 0.5789369E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591500E+00 ( 15.215eV) + 0.5451843E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443504E+00 ( 14.813eV) + 0.5308954E+00 ( 14.447eV) + 0.5159440E+00 ( 14.040eV) + 0.5053473E+00 ( 13.751eV) + 0.4950051E+00 ( 13.470eV) + 0.4710252E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642367E+00 ( 12.633eV) + 0.4331742E+00 ( 11.787eV) + 0.4253778E+00 ( 11.575eV) + 0.4205151E+00 ( 11.443eV) + 0.4037564E+00 ( 10.987eV) + 0.3904981E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543114E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276668E+00 ( 8.916eV) + 0.3206603E+00 ( 8.726eV) + 0.3195867E+00 ( 8.696eV) + 0.3173948E+00 ( 8.637eV) + 0.3007144E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346864E+00 ( 6.386eV) + 0.2101401E+00 ( 5.718eV) + 0.2038690E+00 ( 5.548eV) + 0.1834036E+00 ( 4.991eV) + 0.1830223E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561035E+00 ( 4.248eV) + -0.5593332E-01 ( -1.522eV) + -0.9214434E-01 ( -2.507eV) + -0.1149090E+00 ( -3.127eV) + -0.1290799E+00 ( -3.512eV) + -0.1355964E+00 ( -3.690eV) + -0.1425096E+00 ( -3.878eV) + -0.1743491E+00 ( -4.744eV) + -0.2279408E+00 ( -6.203eV) + -0.2517859E+00 ( -6.851eV) + -0.2835990E+00 ( -7.717eV) + -0.3082694E+00 ( -8.389eV) + -0.3982356E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030137E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305918E+01 + main loop : 0.876433E+01 + epilogue : 0.365651E-01 + total : 0.118601E+02 + cputime/step: 0.162302E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.680029E-01 0.125931E-02 + dot products : 0.166595E+01 0.308509E-01 + geodesic : 0.147743E+01 0.273598E-01 + ffm_dgemm : 0.275050E+00 0.509352E-02 + fmf_dgemm : 0.123884E+01 0.229414E-01 + m_diagonalize : 0.281429E-01 0.521165E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.189966E+00 0.351790E-02 + local pseudopotentials : 0.554085E-03 0.102608E-04 + non-local pseudopotentials : 0.231698E+01 0.429070E-01 + hartree potentials : 0.857449E-02 0.158787E-03 + ion-ion interaction : 0.887177E+00 0.164292E-01 + structure factors : 0.699704E-01 0.129575E-02 + phase factors : 0.548363E-04 0.101549E-05 + masking and packing : 0.244877E+00 0.453475E-02 + queue fft : 0.253822E+01 0.470040E-01 + queue fft (serial) : 0.135552E+01 0.251023E-01 + queue fft (message passing): 0.961936E+00 0.178136E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:13 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287344 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088936E+03 -0.18206E-06 0.20531E-04 + 20 -0.2085088939E+03 -0.31890E-08 0.83685E-08 + 30 -0.2085088939E+03 -0.74557E-09 0.10243E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088939E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047321E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788574E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022098E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452542E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812615E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471502E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265415803E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215577149E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399376E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047332E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103110E+00 ( 16.608eV) + 0.5790243E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586104E+00 ( 15.201eV) + 0.5449985E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442674E+00 ( 14.810eV) + 0.5310479E+00 ( 14.451eV) + 0.5159565E+00 ( 14.040eV) + 0.5053631E+00 ( 13.752eV) + 0.4950675E+00 ( 13.472eV) + 0.4710829E+00 ( 12.819eV) + 0.4660174E+00 ( 12.681eV) + 0.4643504E+00 ( 12.636eV) + 0.4330687E+00 ( 11.784eV) + 0.4252709E+00 ( 11.572eV) + 0.4202196E+00 ( 11.435eV) + 0.4037996E+00 ( 10.988eV) + 0.3905671E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542297E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196346E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007322E+00 ( 8.183eV) + 0.2737435E+00 ( 7.449eV) + 0.2346735E+00 ( 6.386eV) + 0.2101858E+00 ( 5.719eV) + 0.2038401E+00 ( 5.547eV) + 0.1834673E+00 ( 4.992eV) + 0.1830547E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560382E+00 ( 4.246eV) + -0.5590592E-01 ( -1.521eV) + -0.9207175E-01 ( -2.505eV) + -0.1148760E+00 ( -3.126eV) + -0.1289805E+00 ( -3.510eV) + -0.1355748E+00 ( -3.689eV) + -0.1424178E+00 ( -3.875eV) + -0.1743024E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517251E+00 ( -6.850eV) + -0.2835989E+00 ( -7.717eV) + -0.3082809E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088939E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304773E+01 + main loop : 0.890664E+01 + epilogue : 0.378201E-01 + total : 0.119922E+02 + cputime/step: 0.161939E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.693176E-01 0.126032E-02 + dot products : 0.175136E+01 0.318430E-01 + geodesic : 0.162513E+01 0.295477E-01 + ffm_dgemm : 0.286780E+00 0.521418E-02 + fmf_dgemm : 0.122425E+01 0.222592E-01 + m_diagonalize : 0.288737E-01 0.524976E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193889E+00 0.352525E-02 + local pseudopotentials : 0.566006E-03 0.102910E-04 + non-local pseudopotentials : 0.227061E+01 0.412838E-01 + hartree potentials : 0.894403E-02 0.162619E-03 + ion-ion interaction : 0.887457E+00 0.161356E-01 + structure factors : 0.704570E-01 0.128104E-02 + phase factors : 0.631809E-04 0.114874E-05 + masking and packing : 0.245697E+00 0.446722E-02 + queue fft : 0.255113E+01 0.463841E-01 + queue fft (serial) : 0.137510E+01 0.250017E-01 + queue fft (message passing): 0.957479E+00 0.174087E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:25 2011 <<< + + -------- + Step 190 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95054062 5.50355726 3.04450855 + 2 Si 14.0000 4.34634446 6.31869305 6.56885830 + 3 Si 14.0000 1.96092793 9.99397820 3.33787024 + 4 Si 14.0000 3.33595715 1.82827210 6.27549662 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19058194 9.13992424 8.72209679 + 7 Mg 12.0000 4.10630314 2.68232607 0.89127007 + 8 O 8.0000 0.10085675 8.29925259 1.64411761 + 9 O 8.0000 5.19602833 3.52299771 7.96924924 + 10 O 8.0000 3.44872347 7.26960055 3.44986198 + 11 O 8.0000 1.84816161 4.55264976 6.16350488 + 12 O 8.0000 0.52762280 5.82992018 9.54993873 + 13 O 8.0000 4.76926228 5.99233012 0.06342813 + 14 O 8.0000 1.25600575 2.13596615 2.34728039 + 15 O 8.0000 4.04087932 9.68628415 7.26608646 + 16 O 8.0000 4.58083549 11.32549973 3.58456738 + 17 O 8.0000 0.71604959 0.49675058 6.02879948 + 18 O 8.0000 0.09929326 7.70093650 5.62594381 + 19 O 8.0000 5.19759182 4.12131381 3.98742304 + 20 H 1.0000 5.56263152 9.28375023 4.86028109 + 21 H 1.0000 -0.26574645 2.53850008 4.75308576 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:25 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287344 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088939E+03 -0.30880E-09 0.27641E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088939E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047313E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788569E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022105E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452542E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812615E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471500E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265415938E+01 ( -0.68029E-01/electron) + V_Coul (planewave) : 0.9215577138E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399385E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047338E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103110E+00 ( 16.608eV) + 0.5790243E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586104E+00 ( 15.201eV) + 0.5449985E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442674E+00 ( 14.810eV) + 0.5310479E+00 ( 14.451eV) + 0.5159565E+00 ( 14.040eV) + 0.5053631E+00 ( 13.752eV) + 0.4950675E+00 ( 13.472eV) + 0.4710829E+00 ( 12.819eV) + 0.4660174E+00 ( 12.681eV) + 0.4643504E+00 ( 12.636eV) + 0.4330687E+00 ( 11.784eV) + 0.4252709E+00 ( 11.572eV) + 0.4202196E+00 ( 11.435eV) + 0.4037996E+00 ( 10.988eV) + 0.3905671E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542297E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196346E+00 ( 8.698eV) + 0.3173880E+00 ( 8.637eV) + 0.3007322E+00 ( 8.183eV) + 0.2737435E+00 ( 7.449eV) + 0.2346735E+00 ( 6.386eV) + 0.2101858E+00 ( 5.719eV) + 0.2038400E+00 ( 5.547eV) + 0.1834673E+00 ( 4.992eV) + 0.1830547E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560382E+00 ( 4.246eV) + -0.5590592E-01 ( -1.521eV) + -0.9207175E-01 ( -2.505eV) + -0.1148760E+00 ( -3.126eV) + -0.1289805E+00 ( -3.510eV) + -0.1355748E+00 ( -3.689eV) + -0.1424178E+00 ( -3.875eV) + -0.1743025E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517251E+00 ( -6.850eV) + -0.2835989E+00 ( -7.717eV) + -0.3082809E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088939E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00922 0.01474 ) + 13 O ( 0.00050 0.00922 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397306E-01 + |F|/nion = 0.189193E-02 + max|Fatom|= 0.173959E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01336 -0.00196 ) + =================================================== + |S| = 0.21016E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14790 + dE/dbeta = -0.00165 + dE/dgamma = 0.02698 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222937E+00 + main loop : 0.562321E+01 + epilogue : 0.367620E-01 + total : 0.588291E+01 + cputime/step: 0.140580E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334327E-01 0.835818E-02 + dot products : 0.392429E+00 0.981072E-01 + geodesic : 0.456028E-01 0.114007E-01 + ffm_dgemm : 0.138869E-01 0.347173E-02 + fmf_dgemm : 0.419574E-01 0.104893E-01 + m_diagonalize : 0.240684E-02 0.601709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140963E-01 0.352407E-02 + local pseudopotentials : 0.443578E-02 0.110894E-02 + non-local pseudopotentials : 0.627635E+00 0.156909E+00 + hartree potentials : 0.680685E-03 0.170171E-03 + ion-ion interaction : 0.124311E+01 0.310777E+00 + structure factors : 0.313447E-01 0.783616E-02 + phase factors : 0.729561E-04 0.182390E-04 + masking and packing : 0.443630E-01 0.110908E-01 + queue fft : 0.186914E+00 0.467286E-01 + queue fft (serial) : 0.100080E+00 0.250200E-01 + queue fft (message passing): 0.704973E-01 0.176243E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:31 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 190 -208.50889394 -1.1D-07 0.14790 0.04902 0.00000 0.00000 12315.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557109354 48.00000000000000 4.4428906456062123E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289829 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030135E+03 -0.15817E-06 0.20124E-04 + 20 -0.2085030138E+03 -0.29410E-08 0.72348E-08 + 30 -0.2085030138E+03 -0.97570E-09 0.62810E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030138E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131863E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299310E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911269E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447253E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660994E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314572E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256810972E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214598620E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249872E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821077E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101392E+00 ( 16.603eV) + 0.5789369E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591499E+00 ( 15.215eV) + 0.5451843E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443504E+00 ( 14.813eV) + 0.5308953E+00 ( 14.447eV) + 0.5159441E+00 ( 14.040eV) + 0.5053472E+00 ( 13.751eV) + 0.4950051E+00 ( 13.470eV) + 0.4710252E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642366E+00 ( 12.633eV) + 0.4331743E+00 ( 11.787eV) + 0.4253779E+00 ( 11.575eV) + 0.4205151E+00 ( 11.443eV) + 0.4037563E+00 ( 10.987eV) + 0.3904981E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543113E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276668E+00 ( 8.916eV) + 0.3206603E+00 ( 8.726eV) + 0.3195866E+00 ( 8.696eV) + 0.3173948E+00 ( 8.637eV) + 0.3007143E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346864E+00 ( 6.386eV) + 0.2101401E+00 ( 5.718eV) + 0.2038691E+00 ( 5.548eV) + 0.1834035E+00 ( 4.991eV) + 0.1830224E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561034E+00 ( 4.248eV) + -0.5593353E-01 ( -1.522eV) + -0.9214426E-01 ( -2.507eV) + -0.1149090E+00 ( -3.127eV) + -0.1290800E+00 ( -3.512eV) + -0.1355963E+00 ( -3.690eV) + -0.1425096E+00 ( -3.878eV) + -0.1743490E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517860E+00 ( -6.851eV) + -0.2835988E+00 ( -7.717eV) + -0.3082695E+00 ( -8.389eV) + -0.3982356E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030138E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305537E+01 + main loop : 0.849724E+01 + epilogue : 0.377400E-01 + total : 0.115903E+02 + cputime/step: 0.160325E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.669694E-01 0.126357E-02 + dot products : 0.157943E+01 0.298005E-01 + geodesic : 0.145353E+01 0.274252E-01 + ffm_dgemm : 0.273411E+00 0.515870E-02 + fmf_dgemm : 0.121684E+01 0.229592E-01 + m_diagonalize : 0.282369E-01 0.532771E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186492E+00 0.351872E-02 + local pseudopotentials : 0.566006E-03 0.106794E-04 + non-local pseudopotentials : 0.219175E+01 0.413538E-01 + hartree potentials : 0.837970E-02 0.158108E-03 + ion-ion interaction : 0.887261E+00 0.167408E-01 + structure factors : 0.684345E-01 0.129122E-02 + phase factors : 0.710487E-04 0.134054E-05 + masking and packing : 0.239949E+00 0.452735E-02 + queue fft : 0.246520E+01 0.465132E-01 + queue fft (serial) : 0.133103E+01 0.251138E-01 + queue fft (message passing): 0.922027E+00 0.173967E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:42 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088937E+03 -0.18198E-06 0.20516E-04 + 20 -0.2085088940E+03 -0.31913E-08 0.83628E-08 + 30 -0.2085088941E+03 -0.75040E-09 0.10222E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088941E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047314E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788745E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022128E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452526E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812631E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471546E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265416175E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215577489E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399412E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047355E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103110E+00 ( 16.608eV) + 0.5790242E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586104E+00 ( 15.201eV) + 0.5449986E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442674E+00 ( 14.810eV) + 0.5310478E+00 ( 14.451eV) + 0.5159566E+00 ( 14.040eV) + 0.5053630E+00 ( 13.752eV) + 0.4950674E+00 ( 13.472eV) + 0.4710829E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643503E+00 ( 12.636eV) + 0.4330689E+00 ( 11.784eV) + 0.4252711E+00 ( 11.572eV) + 0.4202196E+00 ( 11.435eV) + 0.4037995E+00 ( 10.988eV) + 0.3905672E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542296E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196345E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007321E+00 ( 8.183eV) + 0.2737436E+00 ( 7.449eV) + 0.2346735E+00 ( 6.386eV) + 0.2101858E+00 ( 5.719eV) + 0.2038401E+00 ( 5.547eV) + 0.1834673E+00 ( 4.992eV) + 0.1830548E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560382E+00 ( 4.246eV) + -0.5590616E-01 ( -1.521eV) + -0.9207166E-01 ( -2.505eV) + -0.1148760E+00 ( -3.126eV) + -0.1289806E+00 ( -3.510eV) + -0.1355747E+00 ( -3.689eV) + -0.1424179E+00 ( -3.875eV) + -0.1743024E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517252E+00 ( -6.850eV) + -0.2835987E+00 ( -7.717eV) + -0.3082811E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088941E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304655E+01 + main loop : 0.853623E+01 + epilogue : 0.371709E-01 + total : 0.116200E+02 + cputime/step: 0.155204E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.688307E-01 0.125147E-02 + dot products : 0.159691E+01 0.290347E-01 + geodesic : 0.158099E+01 0.287453E-01 + ffm_dgemm : 0.280385E+00 0.509792E-02 + fmf_dgemm : 0.119338E+01 0.216979E-01 + m_diagonalize : 0.287185E-01 0.522154E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193934E+00 0.352607E-02 + local pseudopotentials : 0.554800E-03 0.100873E-04 + non-local pseudopotentials : 0.207834E+01 0.377880E-01 + hartree potentials : 0.852442E-02 0.154989E-03 + ion-ion interaction : 0.889220E+00 0.161676E-01 + structure factors : 0.679548E-01 0.123554E-02 + phase factors : 0.650883E-04 0.118342E-05 + masking and packing : 0.241010E+00 0.438201E-02 + queue fft : 0.248964E+01 0.452662E-01 + queue fft (serial) : 0.137404E+01 0.249826E-01 + queue fft (message passing): 0.908001E+00 0.165091E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:54 2011 <<< + + -------- + Step 191 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053995 5.50356041 3.04450817 + 2 Si 14.0000 4.34634458 6.31869618 6.56885840 + 3 Si 14.0000 1.96092977 9.99398020 3.33786958 + 4 Si 14.0000 3.33595476 1.82827640 6.27549699 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19057910 9.13992623 8.72209372 + 7 Mg 12.0000 4.10630542 2.68233036 0.89127285 + 8 O 8.0000 0.10085689 8.29925339 1.64411760 + 9 O 8.0000 5.19602764 3.52300320 7.96924897 + 10 O 8.0000 3.44872511 7.26960224 3.44985970 + 11 O 8.0000 1.84815941 4.55265436 6.16350687 + 12 O 8.0000 0.52762182 5.82992448 9.54993943 + 13 O 8.0000 4.76926270 5.99233211 0.06342715 + 14 O 8.0000 1.25600535 2.13596689 2.34728004 + 15 O 8.0000 4.04087918 9.68628971 7.26608653 + 16 O 8.0000 4.58083580 11.32550383 3.58456832 + 17 O 8.0000 0.71604873 0.49675277 6.02879825 + 18 O 8.0000 0.09929127 7.70093829 5.62594296 + 19 O 8.0000 5.19759326 4.12131831 3.98742362 + 20 H 1.0000 5.56263063 9.28375772 4.86028053 + 21 H 1.0000 -0.26574611 2.53849888 4.75308604 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:54 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088941E+03 -0.31025E-09 0.27689E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088941E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047306E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788739E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022135E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452526E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812632E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471544E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265416309E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215577478E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399421E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047360E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103110E+00 ( 16.608eV) + 0.5790242E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586104E+00 ( 15.201eV) + 0.5449986E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442674E+00 ( 14.810eV) + 0.5310478E+00 ( 14.451eV) + 0.5159566E+00 ( 14.040eV) + 0.5053630E+00 ( 13.752eV) + 0.4950674E+00 ( 13.472eV) + 0.4710830E+00 ( 12.819eV) + 0.4660174E+00 ( 12.681eV) + 0.4643503E+00 ( 12.636eV) + 0.4330689E+00 ( 11.784eV) + 0.4252711E+00 ( 11.572eV) + 0.4202196E+00 ( 11.435eV) + 0.4037995E+00 ( 10.988eV) + 0.3905672E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542296E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276389E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196345E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007321E+00 ( 8.183eV) + 0.2737436E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101858E+00 ( 5.719eV) + 0.2038401E+00 ( 5.547eV) + 0.1834673E+00 ( 4.992eV) + 0.1830548E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560382E+00 ( 4.246eV) + -0.5590616E-01 ( -1.521eV) + -0.9207166E-01 ( -2.505eV) + -0.1148760E+00 ( -3.126eV) + -0.1289806E+00 ( -3.510eV) + -0.1355747E+00 ( -3.689eV) + -0.1424179E+00 ( -3.875eV) + -0.1743024E+00 ( -4.743eV) + -0.2278764E+00 ( -6.201eV) + -0.2517252E+00 ( -6.850eV) + -0.2835987E+00 ( -7.717eV) + -0.3082810E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088941E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397307E-01 + |F|/nion = 0.189194E-02 + max|Fatom|= 0.173957E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21015E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14789 + dE/dbeta = -0.00164 + dE/dgamma = 0.02697 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224139E+00 + main loop : 0.557367E+01 + epilogue : 0.365510E-01 + total : 0.583436E+01 + cputime/step: 0.139342E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337026E-01 0.842565E-02 + dot products : 0.357341E+00 0.893352E-01 + geodesic : 0.451636E-01 0.112909E-01 + ffm_dgemm : 0.136700E-01 0.341749E-02 + fmf_dgemm : 0.413604E-01 0.103401E-01 + m_diagonalize : 0.241375E-02 0.603437E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140960E-01 0.352401E-02 + local pseudopotentials : 0.446582E-02 0.111645E-02 + non-local pseudopotentials : 0.581336E+00 0.145334E+00 + hartree potentials : 0.679255E-03 0.169814E-03 + ion-ion interaction : 0.124305E+01 0.310762E+00 + structure factors : 0.311606E-01 0.779015E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.448012E-01 0.112003E-01 + queue fft : 0.187280E+00 0.468200E-01 + queue fft (serial) : 0.100653E+00 0.251632E-01 + queue fft (message passing): 0.704763E-01 0.176191E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 191 -208.50889405 -1.1D-07 0.14789 0.04902 0.00000 0.00000 12344.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557113945 48.00000000000001 4.4428860547895965E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289836 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030135E+03 -0.15810E-06 0.20109E-04 + 20 -0.2085030138E+03 -0.29393E-08 0.72294E-08 + 30 -0.2085030138E+03 -0.97451E-09 0.62723E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030138E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131819E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299166E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911274E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447264E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660996E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314550E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811047E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214598333E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249875E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821110E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101392E+00 ( 16.603eV) + 0.5789368E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591499E+00 ( 15.215eV) + 0.5451844E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443504E+00 ( 14.813eV) + 0.5308952E+00 ( 14.447eV) + 0.5159443E+00 ( 14.040eV) + 0.5053471E+00 ( 13.751eV) + 0.4950050E+00 ( 13.470eV) + 0.4710253E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642366E+00 ( 12.633eV) + 0.4331744E+00 ( 11.787eV) + 0.4253780E+00 ( 11.575eV) + 0.4205151E+00 ( 11.443eV) + 0.4037562E+00 ( 10.987eV) + 0.3904982E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543112E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276669E+00 ( 8.916eV) + 0.3206603E+00 ( 8.726eV) + 0.3195865E+00 ( 8.696eV) + 0.3173948E+00 ( 8.637eV) + 0.3007142E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346864E+00 ( 6.386eV) + 0.2101400E+00 ( 5.718eV) + 0.2038691E+00 ( 5.548eV) + 0.1834035E+00 ( 4.991eV) + 0.1830224E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561033E+00 ( 4.248eV) + -0.5593374E-01 ( -1.522eV) + -0.9214418E-01 ( -2.507eV) + -0.1149090E+00 ( -3.127eV) + -0.1290800E+00 ( -3.512eV) + -0.1355962E+00 ( -3.690eV) + -0.1425097E+00 ( -3.878eV) + -0.1743490E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517860E+00 ( -6.852eV) + -0.2835987E+00 ( -7.717eV) + -0.3082696E+00 ( -8.389eV) + -0.3982356E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030138E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305661E+01 + main loop : 0.802548E+01 + epilogue : 0.365200E-01 + total : 0.111186E+02 + cputime/step: 0.151424E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.676787E-01 0.127696E-02 + dot products : 0.140133E+01 0.264402E-01 + geodesic : 0.138039E+01 0.260452E-01 + ffm_dgemm : 0.267245E+00 0.504236E-02 + fmf_dgemm : 0.115767E+01 0.218428E-01 + m_diagonalize : 0.275531E-01 0.519869E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186789E+00 0.352431E-02 + local pseudopotentials : 0.558138E-03 0.105309E-04 + non-local pseudopotentials : 0.192862E+01 0.363891E-01 + hartree potentials : 0.771117E-02 0.145494E-03 + ion-ion interaction : 0.887305E+00 0.167416E-01 + structure factors : 0.639422E-01 0.120646E-02 + phase factors : 0.667572E-04 0.125957E-05 + masking and packing : 0.240528E+00 0.453827E-02 + queue fft : 0.241934E+01 0.456480E-01 + queue fft (serial) : 0.134459E+01 0.253696E-01 + queue fft (message passing): 0.877924E+00 0.165646E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:11 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287359 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088938E+03 -0.18190E-06 0.20501E-04 + 20 -0.2085088942E+03 -0.31886E-08 0.83573E-08 + 30 -0.2085088942E+03 -0.74846E-09 0.10244E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088942E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047303E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788909E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022158E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452510E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812648E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471589E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265416574E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215577819E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399447E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047381E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103110E+00 ( 16.608eV) + 0.5790242E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586104E+00 ( 15.201eV) + 0.5449986E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442674E+00 ( 14.810eV) + 0.5310477E+00 ( 14.451eV) + 0.5159568E+00 ( 14.040eV) + 0.5053629E+00 ( 13.752eV) + 0.4950673E+00 ( 13.472eV) + 0.4710830E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643502E+00 ( 12.636eV) + 0.4330690E+00 ( 11.785eV) + 0.4252713E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037993E+00 ( 10.988eV) + 0.3905672E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542295E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196344E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007320E+00 ( 8.183eV) + 0.2737436E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101857E+00 ( 5.719eV) + 0.2038402E+00 ( 5.547eV) + 0.1834673E+00 ( 4.992eV) + 0.1830549E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560381E+00 ( 4.246eV) + -0.5590639E-01 ( -1.521eV) + -0.9207158E-01 ( -2.505eV) + -0.1148759E+00 ( -3.126eV) + -0.1289807E+00 ( -3.510eV) + -0.1355746E+00 ( -3.689eV) + -0.1424179E+00 ( -3.875eV) + -0.1743023E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517253E+00 ( -6.850eV) + -0.2835985E+00 ( -7.717eV) + -0.3082812E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088942E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304527E+01 + main loop : 0.881528E+01 + epilogue : 0.365651E-01 + total : 0.118971E+02 + cputime/step: 0.157416E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.704646E-01 0.125830E-02 + dot products : 0.168888E+01 0.301585E-01 + geodesic : 0.162260E+01 0.289751E-01 + ffm_dgemm : 0.284990E+00 0.508910E-02 + fmf_dgemm : 0.122322E+01 0.218432E-01 + m_diagonalize : 0.286634E-01 0.511846E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197356E+00 0.352421E-02 + local pseudopotentials : 0.566006E-03 0.101072E-04 + non-local pseudopotentials : 0.218430E+01 0.390053E-01 + hartree potentials : 0.869155E-02 0.155206E-03 + ion-ion interaction : 0.887229E+00 0.158434E-01 + structure factors : 0.695307E-01 0.124162E-02 + phase factors : 0.691414E-04 0.123467E-05 + masking and packing : 0.249905E+00 0.446258E-02 + queue fft : 0.257322E+01 0.459504E-01 + queue fft (serial) : 0.140376E+01 0.250672E-01 + queue fft (message passing): 0.952075E+00 0.170013E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:23 2011 <<< + + -------- + Step 192 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053927 5.50356357 3.04450779 + 2 Si 14.0000 4.34634470 6.31869931 6.56885849 + 3 Si 14.0000 1.96093160 9.99398219 3.33786892 + 4 Si 14.0000 3.33595237 1.82828069 6.27549737 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19057628 9.13992822 8.72209066 + 7 Mg 12.0000 4.10630770 2.68233466 0.89127563 + 8 O 8.0000 0.10085703 8.29925419 1.64411759 + 9 O 8.0000 5.19602695 3.52300869 7.96924870 + 10 O 8.0000 3.44872675 7.26960392 3.44985743 + 11 O 8.0000 1.84815722 4.55265896 6.16350886 + 12 O 8.0000 0.52762085 5.82992878 9.54994013 + 13 O 8.0000 4.76926313 5.99233410 0.06342616 + 14 O 8.0000 1.25600494 2.13596762 2.34727968 + 15 O 8.0000 4.04087903 9.68629526 7.26608661 + 16 O 8.0000 4.58083610 11.32550793 3.58456927 + 17 O 8.0000 0.71604787 0.49675495 6.02879702 + 18 O 8.0000 0.09928928 7.70094008 5.62594210 + 19 O 8.0000 5.19759469 4.12132280 3.98742419 + 20 H 1.0000 5.56262973 9.28376521 4.86027997 + 21 H 1.0000 -0.26574576 2.53849767 4.75308631 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:23 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287359 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088942E+03 -0.31098E-09 0.27564E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088942E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047295E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607788904E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022165E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452510E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812648E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471586E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265416708E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215577807E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399456E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047386E+00 + + orbital energies: + 0.7052727E+00 ( 19.192eV) + 0.6103110E+00 ( 16.608eV) + 0.5790242E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586104E+00 ( 15.201eV) + 0.5449987E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442674E+00 ( 14.810eV) + 0.5310477E+00 ( 14.451eV) + 0.5159568E+00 ( 14.040eV) + 0.5053629E+00 ( 13.752eV) + 0.4950673E+00 ( 13.472eV) + 0.4710830E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643502E+00 ( 12.636eV) + 0.4330690E+00 ( 11.785eV) + 0.4252713E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037994E+00 ( 10.988eV) + 0.3905672E+00 ( 10.628eV) + 0.3623147E+00 ( 9.859eV) + 0.3542295E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196344E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007320E+00 ( 8.183eV) + 0.2737436E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101857E+00 ( 5.719eV) + 0.2038402E+00 ( 5.547eV) + 0.1834673E+00 ( 4.992eV) + 0.1830549E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560381E+00 ( 4.246eV) + -0.5590639E-01 ( -1.521eV) + -0.9207157E-01 ( -2.505eV) + -0.1148759E+00 ( -3.126eV) + -0.1289807E+00 ( -3.510eV) + -0.1355746E+00 ( -3.689eV) + -0.1424179E+00 ( -3.875eV) + -0.1743023E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517252E+00 ( -6.850eV) + -0.2835985E+00 ( -7.717eV) + -0.3082812E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088942E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397308E-01 + |F|/nion = 0.189194E-02 + max|Fatom|= 0.173956E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21013E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14789 + dE/dbeta = -0.00164 + dE/dgamma = 0.02696 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224614E+00 + main loop : 0.558041E+01 + epilogue : 0.366430E-01 + total : 0.584166E+01 + cputime/step: 0.139510E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.346055E-01 0.865138E-02 + dot products : 0.364455E+00 0.911136E-01 + geodesic : 0.451839E-01 0.112960E-01 + ffm_dgemm : 0.136781E-01 0.341952E-02 + fmf_dgemm : 0.410302E-01 0.102575E-01 + m_diagonalize : 0.238705E-02 0.596762E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140960E-01 0.352401E-02 + local pseudopotentials : 0.436020E-02 0.109005E-02 + non-local pseudopotentials : 0.586099E+00 0.146525E+00 + hartree potentials : 0.692368E-03 0.173092E-03 + ion-ion interaction : 0.124358E+01 0.310896E+00 + structure factors : 0.312839E-01 0.782096E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.446522E-01 0.111631E-01 + queue fft : 0.184069E+00 0.460173E-01 + queue fft (serial) : 0.100358E+00 0.250894E-01 + queue fft (message passing): 0.681894E-01 0.170473E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 192 -208.50889416 -1.1D-07 0.14789 0.04902 0.00000 0.00000 12373.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557119112 48.00000000000001 4.4428808884333648E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289842 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030136E+03 -0.15803E-06 0.20094E-04 + 20 -0.2085030139E+03 -0.29370E-08 0.72254E-08 + 30 -0.2085030139E+03 -0.97046E-09 0.62693E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030139E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131776E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607299018E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911278E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447274E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474660999E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314526E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811109E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214598037E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249877E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821141E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101392E+00 ( 16.603eV) + 0.5789368E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591498E+00 ( 15.215eV) + 0.5451844E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443504E+00 ( 14.813eV) + 0.5308951E+00 ( 14.447eV) + 0.5159444E+00 ( 14.040eV) + 0.5053470E+00 ( 13.751eV) + 0.4950049E+00 ( 13.470eV) + 0.4710254E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642365E+00 ( 12.633eV) + 0.4331745E+00 ( 11.787eV) + 0.4253781E+00 ( 11.575eV) + 0.4205151E+00 ( 11.443eV) + 0.4037561E+00 ( 10.987eV) + 0.3904982E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543112E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276669E+00 ( 8.916eV) + 0.3206603E+00 ( 8.726eV) + 0.3195865E+00 ( 8.696eV) + 0.3173948E+00 ( 8.637eV) + 0.3007142E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346864E+00 ( 6.386eV) + 0.2101400E+00 ( 5.718eV) + 0.2038692E+00 ( 5.548eV) + 0.1834035E+00 ( 4.991eV) + 0.1830225E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561033E+00 ( 4.248eV) + -0.5593395E-01 ( -1.522eV) + -0.9214410E-01 ( -2.507eV) + -0.1149089E+00 ( -3.127eV) + -0.1290801E+00 ( -3.512eV) + -0.1355961E+00 ( -3.690eV) + -0.1425098E+00 ( -3.878eV) + -0.1743489E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517861E+00 ( -6.852eV) + -0.2835985E+00 ( -7.717eV) + -0.3082697E+00 ( -8.389eV) + -0.3982356E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030139E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305841E+01 + main loop : 0.859490E+01 + epilogue : 0.377011E-01 + total : 0.116910E+02 + cputime/step: 0.162168E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.672038E-01 0.126800E-02 + dot products : 0.162083E+01 0.305816E-01 + geodesic : 0.146580E+01 0.276566E-01 + ffm_dgemm : 0.274409E+00 0.517752E-02 + fmf_dgemm : 0.122789E+01 0.231678E-01 + m_diagonalize : 0.286880E-01 0.541282E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186749E+00 0.352356E-02 + local pseudopotentials : 0.566959E-03 0.106973E-04 + non-local pseudopotentials : 0.224632E+01 0.423834E-01 + hartree potentials : 0.853467E-02 0.161032E-03 + ion-ion interaction : 0.890786E+00 0.168073E-01 + structure factors : 0.690389E-01 0.130262E-02 + phase factors : 0.700951E-04 0.132255E-05 + masking and packing : 0.240903E+00 0.454534E-02 + queue fft : 0.247878E+01 0.467695E-01 + queue fft (serial) : 0.133495E+01 0.251878E-01 + queue fft (message passing): 0.929980E+00 0.175468E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:40 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287367 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088939E+03 -0.18183E-06 0.20486E-04 + 20 -0.2085088943E+03 -0.31861E-08 0.83521E-08 + 30 -0.2085088943E+03 -0.74598E-09 0.10248E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088943E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047293E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789075E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022188E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452494E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812664E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471631E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265416968E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215578150E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399483E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047405E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103111E+00 ( 16.608eV) + 0.5790241E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586103E+00 ( 15.201eV) + 0.5449987E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442673E+00 ( 14.810eV) + 0.5310476E+00 ( 14.451eV) + 0.5159569E+00 ( 14.040eV) + 0.5053628E+00 ( 13.752eV) + 0.4950673E+00 ( 13.472eV) + 0.4710831E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643501E+00 ( 12.636eV) + 0.4330692E+00 ( 11.785eV) + 0.4252715E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037992E+00 ( 10.988eV) + 0.3905673E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542294E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196343E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007319E+00 ( 8.183eV) + 0.2737436E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101857E+00 ( 5.719eV) + 0.2038403E+00 ( 5.547eV) + 0.1834672E+00 ( 4.992eV) + 0.1830550E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560380E+00 ( 4.246eV) + -0.5590663E-01 ( -1.521eV) + -0.9207149E-01 ( -2.505eV) + -0.1148759E+00 ( -3.126eV) + -0.1289808E+00 ( -3.510eV) + -0.1355744E+00 ( -3.689eV) + -0.1424180E+00 ( -3.875eV) + -0.1743023E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517253E+00 ( -6.850eV) + -0.2835983E+00 ( -7.717eV) + -0.3082813E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088943E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305350E+01 + main loop : 0.909232E+01 + epilogue : 0.379801E-01 + total : 0.121838E+02 + cputime/step: 0.159514E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.721359E-01 0.126554E-02 + dot products : 0.177976E+01 0.312238E-01 + geodesic : 0.164826E+01 0.289168E-01 + ffm_dgemm : 0.284721E+00 0.499511E-02 + fmf_dgemm : 0.123583E+01 0.216812E-01 + m_diagonalize : 0.290253E-01 0.509216E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201071E+00 0.352757E-02 + local pseudopotentials : 0.613928E-03 0.107707E-04 + non-local pseudopotentials : 0.231259E+01 0.405718E-01 + hartree potentials : 0.940228E-02 0.164952E-03 + ion-ion interaction : 0.887623E+00 0.155723E-01 + structure factors : 0.711668E-01 0.124854E-02 + phase factors : 0.557899E-04 0.978771E-06 + masking and packing : 0.258133E+00 0.452866E-02 + queue fft : 0.264981E+01 0.464879E-01 + queue fft (serial) : 0.142900E+01 0.250701E-01 + queue fft (message passing): 0.993811E+00 0.174353E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:53 2011 <<< + + -------- + Step 193 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053860 5.50356672 3.04450742 + 2 Si 14.0000 4.34634482 6.31870244 6.56885859 + 3 Si 14.0000 1.96093343 9.99398418 3.33786826 + 4 Si 14.0000 3.33594999 1.82828498 6.27549774 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19057345 9.13993022 8.72208760 + 7 Mg 12.0000 4.10630997 2.68233894 0.89127841 + 8 O 8.0000 0.10085716 8.29925499 1.64411757 + 9 O 8.0000 5.19602625 3.52301417 7.96924843 + 10 O 8.0000 3.44872839 7.26960561 3.44985517 + 11 O 8.0000 1.84815503 4.55266355 6.16351084 + 12 O 8.0000 0.52761987 5.82993307 9.54994083 + 13 O 8.0000 4.76926355 5.99233609 0.06342518 + 14 O 8.0000 1.25600454 2.13596835 2.34727932 + 15 O 8.0000 4.04087888 9.68630081 7.26608668 + 16 O 8.0000 4.58083641 11.32551202 3.58457021 + 17 O 8.0000 0.71604701 0.49675714 6.02879580 + 18 O 8.0000 0.09928729 7.70094187 5.62594124 + 19 O 8.0000 5.19759613 4.12132730 3.98742476 + 20 H 1.0000 5.56262884 9.28377269 4.86027942 + 21 H 1.0000 -0.26574542 2.53849647 4.75308659 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:53 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287367 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088943E+03 -0.31005E-09 0.27529E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088943E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047285E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789069E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022194E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452494E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812664E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471629E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265417102E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215578139E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399492E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047410E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103111E+00 ( 16.608eV) + 0.5790241E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586103E+00 ( 15.201eV) + 0.5449987E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442673E+00 ( 14.810eV) + 0.5310476E+00 ( 14.451eV) + 0.5159569E+00 ( 14.040eV) + 0.5053628E+00 ( 13.752eV) + 0.4950673E+00 ( 13.472eV) + 0.4710831E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643501E+00 ( 12.636eV) + 0.4330691E+00 ( 11.785eV) + 0.4252715E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037992E+00 ( 10.988eV) + 0.3905673E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542294E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206685E+00 ( 8.726eV) + 0.3196343E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007319E+00 ( 8.183eV) + 0.2737436E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101857E+00 ( 5.719eV) + 0.2038403E+00 ( 5.547eV) + 0.1834672E+00 ( 4.992eV) + 0.1830550E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560380E+00 ( 4.246eV) + -0.5590663E-01 ( -1.521eV) + -0.9207149E-01 ( -2.505eV) + -0.1148758E+00 ( -3.126eV) + -0.1289807E+00 ( -3.510eV) + -0.1355744E+00 ( -3.689eV) + -0.1424180E+00 ( -3.875eV) + -0.1743023E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517253E+00 ( -6.850eV) + -0.2835983E+00 ( -7.717eV) + -0.3082813E+00 ( -8.389eV) + -0.3982168E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088943E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397309E-01 + |F|/nion = 0.189195E-02 + max|Fatom|= 0.173955E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00254 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21012E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14788 + dE/dbeta = -0.00164 + dE/dgamma = 0.02695 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222522E+00 + main loop : 0.561431E+01 + epilogue : 0.382760E-01 + total : 0.587510E+01 + cputime/step: 0.140358E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341365E-01 0.853413E-02 + dot products : 0.378427E+00 0.946068E-01 + geodesic : 0.462782E-01 0.115696E-01 + ffm_dgemm : 0.132759E-01 0.331897E-02 + fmf_dgemm : 0.424163E-01 0.106041E-01 + m_diagonalize : 0.239897E-02 0.599742E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140872E-01 0.352180E-02 + local pseudopotentials : 0.438213E-02 0.109553E-02 + non-local pseudopotentials : 0.607934E+00 0.151984E+00 + hartree potentials : 0.690222E-03 0.172555E-03 + ion-ion interaction : 0.124298E+01 0.310744E+00 + structure factors : 0.312240E-01 0.780600E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.450795E-01 0.112699E-01 + queue fft : 0.190335E+00 0.475838E-01 + queue fft (serial) : 0.101169E+00 0.252922E-01 + queue fft (message passing): 0.727282E-01 0.181820E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 193 -208.50889427 -1.1D-07 0.14788 0.04902 0.00000 0.00000 12403.1 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557124249 48.00000000000000 4.4428757512093853E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289849 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030136E+03 -0.15796E-06 0.20079E-04 + 20 -0.2085030139E+03 -0.29358E-08 0.72214E-08 + 30 -0.2085030139E+03 -0.97032E-09 0.62732E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030139E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131735E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607298868E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911283E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447286E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661001E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314501E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811162E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214597737E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249879E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821172E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101392E+00 ( 16.603eV) + 0.5789367E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591498E+00 ( 15.215eV) + 0.5451844E+00 ( 14.835eV) + 0.5445756E+00 ( 14.819eV) + 0.5443504E+00 ( 14.813eV) + 0.5308950E+00 ( 14.447eV) + 0.5159445E+00 ( 14.040eV) + 0.5053470E+00 ( 13.751eV) + 0.4950049E+00 ( 13.470eV) + 0.4710255E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642364E+00 ( 12.633eV) + 0.4331746E+00 ( 11.787eV) + 0.4253782E+00 ( 11.575eV) + 0.4205151E+00 ( 11.443eV) + 0.4037560E+00 ( 10.987eV) + 0.3904983E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543111E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276669E+00 ( 8.916eV) + 0.3206602E+00 ( 8.726eV) + 0.3195864E+00 ( 8.696eV) + 0.3173949E+00 ( 8.637eV) + 0.3007141E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346864E+00 ( 6.386eV) + 0.2101399E+00 ( 5.718eV) + 0.2038693E+00 ( 5.548eV) + 0.1834035E+00 ( 4.991eV) + 0.1830226E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561032E+00 ( 4.248eV) + -0.5593415E-01 ( -1.522eV) + -0.9214403E-01 ( -2.507eV) + -0.1149089E+00 ( -3.127eV) + -0.1290802E+00 ( -3.512eV) + -0.1355960E+00 ( -3.690eV) + -0.1425098E+00 ( -3.878eV) + -0.1743489E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517861E+00 ( -6.852eV) + -0.2835983E+00 ( -7.717eV) + -0.3082697E+00 ( -8.389eV) + -0.3982355E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030139E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306052E+01 + main loop : 0.889964E+01 + epilogue : 0.397081E-01 + total : 0.119999E+02 + cputime/step: 0.171147E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.661290E-01 0.127171E-02 + dot products : 0.183840E+01 0.353538E-01 + geodesic : 0.148513E+01 0.285602E-01 + ffm_dgemm : 0.281692E+00 0.541715E-02 + fmf_dgemm : 0.124107E+01 0.238668E-01 + m_diagonalize : 0.280764E-01 0.539931E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.182885E+00 0.351702E-02 + local pseudopotentials : 0.577927E-03 0.111140E-04 + non-local pseudopotentials : 0.247086E+01 0.475165E-01 + hartree potentials : 0.854421E-02 0.164312E-03 + ion-ion interaction : 0.887215E+00 0.170618E-01 + structure factors : 0.707347E-01 0.136028E-02 + phase factors : 0.643730E-04 0.123794E-05 + masking and packing : 0.244291E+00 0.469790E-02 + queue fft : 0.249888E+01 0.480553E-01 + queue fft (serial) : 0.131444E+01 0.252777E-01 + queue fft (message passing): 0.966027E+00 0.185774E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:10 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287374 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088940E+03 -0.18176E-06 0.20471E-04 + 20 -0.2085088944E+03 -0.31872E-08 0.83468E-08 + 30 -0.2085088944E+03 -0.74894E-09 0.10212E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088944E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047288E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789244E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022218E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452478E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812680E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471675E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265417337E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215578488E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399519E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047426E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103111E+00 ( 16.608eV) + 0.5790240E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586103E+00 ( 15.201eV) + 0.5449988E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442673E+00 ( 14.810eV) + 0.5310475E+00 ( 14.451eV) + 0.5159570E+00 ( 14.040eV) + 0.5053628E+00 ( 13.752eV) + 0.4950672E+00 ( 13.472eV) + 0.4710832E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643500E+00 ( 12.636eV) + 0.4330693E+00 ( 11.785eV) + 0.4252716E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037991E+00 ( 10.988eV) + 0.3905674E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542293E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196342E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007318E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101856E+00 ( 5.719eV) + 0.2038404E+00 ( 5.547eV) + 0.1834672E+00 ( 4.992eV) + 0.1830551E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560379E+00 ( 4.246eV) + -0.5590687E-01 ( -1.521eV) + -0.9207140E-01 ( -2.505eV) + -0.1148758E+00 ( -3.126eV) + -0.1289808E+00 ( -3.510eV) + -0.1355743E+00 ( -3.689eV) + -0.1424181E+00 ( -3.875eV) + -0.1743022E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517254E+00 ( -6.850eV) + -0.2835981E+00 ( -7.717eV) + -0.3082814E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088944E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304733E+01 + main loop : 0.940191E+01 + epilogue : 0.368712E-01 + total : 0.124861E+02 + cputime/step: 0.170944E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.697329E-01 0.126787E-02 + dot products : 0.200276E+01 0.364138E-01 + geodesic : 0.167165E+01 0.303936E-01 + ffm_dgemm : 0.294276E+00 0.535048E-02 + fmf_dgemm : 0.125153E+01 0.227550E-01 + m_diagonalize : 0.291827E-01 0.530594E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193909E+00 0.352563E-02 + local pseudopotentials : 0.555992E-03 0.101089E-04 + non-local pseudopotentials : 0.254658E+01 0.463014E-01 + hartree potentials : 0.918341E-02 0.166971E-03 + ion-ion interaction : 0.887270E+00 0.161322E-01 + structure factors : 0.727308E-01 0.132238E-02 + phase factors : 0.610352E-04 0.110973E-05 + masking and packing : 0.260248E+00 0.473179E-02 + queue fft : 0.265258E+01 0.482286E-01 + queue fft (serial) : 0.138612E+01 0.252022E-01 + queue fft (message passing): 0.103574E+01 0.188316E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:23 2011 <<< + + -------- + Step 194 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053793 5.50356987 3.04450704 + 2 Si 14.0000 4.34634494 6.31870557 6.56885869 + 3 Si 14.0000 1.96093526 9.99398617 3.33786760 + 4 Si 14.0000 3.33594761 1.82828927 6.27549812 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19057063 9.13993221 8.72208454 + 7 Mg 12.0000 4.10631224 2.68234323 0.89128119 + 8 O 8.0000 0.10085730 8.29925579 1.64411756 + 9 O 8.0000 5.19602557 3.52301965 7.96924817 + 10 O 8.0000 3.44873003 7.26960729 3.44985290 + 11 O 8.0000 1.84815284 4.55266815 6.16351282 + 12 O 8.0000 0.52761890 5.82993736 9.54994153 + 13 O 8.0000 4.76926397 5.99233808 0.06342420 + 14 O 8.0000 1.25600414 2.13596908 2.34727897 + 15 O 8.0000 4.04087873 9.68630635 7.26608676 + 16 O 8.0000 4.58083672 11.32551612 3.58457115 + 17 O 8.0000 0.71604615 0.49675932 6.02879457 + 18 O 8.0000 0.09928531 7.70094365 5.62594039 + 19 O 8.0000 5.19759756 4.12133178 3.98742533 + 20 H 1.0000 5.56262795 9.28378016 4.86027886 + 21 H 1.0000 -0.26574508 2.53849528 4.75308687 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:23 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287374 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088944E+03 -0.30991E-09 0.27656E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088944E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047280E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789238E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022225E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452478E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812680E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471672E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265417472E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215578477E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399528E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047432E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103111E+00 ( 16.608eV) + 0.5790240E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586103E+00 ( 15.201eV) + 0.5449988E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442673E+00 ( 14.810eV) + 0.5310475E+00 ( 14.451eV) + 0.5159570E+00 ( 14.040eV) + 0.5053628E+00 ( 13.752eV) + 0.4950672E+00 ( 13.472eV) + 0.4710832E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643500E+00 ( 12.636eV) + 0.4330693E+00 ( 11.785eV) + 0.4252716E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037991E+00 ( 10.988eV) + 0.3905673E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542293E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196342E+00 ( 8.698eV) + 0.3173881E+00 ( 8.637eV) + 0.3007318E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346736E+00 ( 6.386eV) + 0.2101856E+00 ( 5.719eV) + 0.2038404E+00 ( 5.547eV) + 0.1834672E+00 ( 4.992eV) + 0.1830550E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560379E+00 ( 4.246eV) + -0.5590687E-01 ( -1.521eV) + -0.9207140E-01 ( -2.505eV) + -0.1148758E+00 ( -3.126eV) + -0.1289808E+00 ( -3.510eV) + -0.1355743E+00 ( -3.689eV) + -0.1424181E+00 ( -3.875eV) + -0.1743022E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517254E+00 ( -6.850eV) + -0.2835981E+00 ( -7.717eV) + -0.3082814E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088944E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397310E-01 + |F|/nion = 0.189195E-02 + max|Fatom|= 0.173953E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00048 0.00046 ) + ( -0.00405 0.00044 -0.01536 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21011E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14787 + dE/dbeta = -0.00163 + dE/dgamma = 0.02694 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224726E+00 + main loop : 0.564730E+01 + epilogue : 0.363340E-01 + total : 0.590836E+01 + cputime/step: 0.141182E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.347281E-01 0.868201E-02 + dot products : 0.397594E+00 0.993986E-01 + geodesic : 0.483651E-01 0.120913E-01 + ffm_dgemm : 0.136480E-01 0.341201E-02 + fmf_dgemm : 0.439923E-01 0.109981E-01 + m_diagonalize : 0.242925E-02 0.607312E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140970E-01 0.352424E-02 + local pseudopotentials : 0.434589E-02 0.108647E-02 + non-local pseudopotentials : 0.635120E+00 0.158780E+00 + hartree potentials : 0.636339E-03 0.159085E-03 + ion-ion interaction : 0.124418E+01 0.311045E+00 + structure factors : 0.313601E-01 0.784004E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.458486E-01 0.114622E-01 + queue fft : 0.196106E+00 0.490265E-01 + queue fft (serial) : 0.101383E+00 0.253457E-01 + queue fft (message passing): 0.775864E-01 0.193966E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 194 -208.50889438 -1.1D-07 0.14787 0.04902 0.00000 0.00000 12433.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557128869 47.99999999999999 4.4428711312605174E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289855 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030137E+03 -0.15789E-06 0.20065E-04 + 20 -0.2085030140E+03 -0.29356E-08 0.72161E-08 + 30 -0.2085030140E+03 -0.97361E-09 0.62704E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030140E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131692E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607298720E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911288E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447297E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661003E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314478E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811227E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214597441E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249881E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821204E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101393E+00 ( 16.603eV) + 0.5789366E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591498E+00 ( 15.215eV) + 0.5451845E+00 ( 14.835eV) + 0.5445757E+00 ( 14.819eV) + 0.5443503E+00 ( 14.813eV) + 0.5308949E+00 ( 14.446eV) + 0.5159446E+00 ( 14.040eV) + 0.5053469E+00 ( 13.751eV) + 0.4950048E+00 ( 13.470eV) + 0.4710256E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642363E+00 ( 12.633eV) + 0.4331747E+00 ( 11.787eV) + 0.4253783E+00 ( 11.575eV) + 0.4205152E+00 ( 11.443eV) + 0.4037559E+00 ( 10.987eV) + 0.3904983E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543110E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276669E+00 ( 8.916eV) + 0.3206602E+00 ( 8.726eV) + 0.3195863E+00 ( 8.696eV) + 0.3173949E+00 ( 8.637eV) + 0.3007140E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346865E+00 ( 6.386eV) + 0.2101399E+00 ( 5.718eV) + 0.2038694E+00 ( 5.548eV) + 0.1834034E+00 ( 4.991eV) + 0.1830227E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561032E+00 ( 4.248eV) + -0.5593436E-01 ( -1.522eV) + -0.9214395E-01 ( -2.507eV) + -0.1149088E+00 ( -3.127eV) + -0.1290802E+00 ( -3.512eV) + -0.1355958E+00 ( -3.690eV) + -0.1425099E+00 ( -3.878eV) + -0.1743488E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517861E+00 ( -6.852eV) + -0.2835982E+00 ( -7.717eV) + -0.3082698E+00 ( -8.389eV) + -0.3982355E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030140E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307820E+01 + main loop : 0.832096E+01 + epilogue : 0.371680E-01 + total : 0.114363E+02 + cputime/step: 0.160018E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.659795E-01 0.126884E-02 + dot products : 0.155114E+01 0.298295E-01 + geodesic : 0.142749E+01 0.274518E-01 + ffm_dgemm : 0.273404E+00 0.525778E-02 + fmf_dgemm : 0.119358E+01 0.229534E-01 + m_diagonalize : 0.282474E-01 0.543218E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183159E+00 0.352228E-02 + local pseudopotentials : 0.571012E-03 0.109810E-04 + non-local pseudopotentials : 0.211794E+01 0.407296E-01 + hartree potentials : 0.799584E-02 0.153766E-03 + ion-ion interaction : 0.887110E+00 0.170598E-01 + structure factors : 0.667334E-01 0.128333E-02 + phase factors : 0.679493E-04 0.130672E-05 + masking and packing : 0.239859E+00 0.461268E-02 + queue fft : 0.243221E+01 0.467732E-01 + queue fft (serial) : 0.131887E+01 0.253628E-01 + queue fft (message passing): 0.908323E+00 0.174678E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:40 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508894 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088941E+03 -0.18168E-06 0.20457E-04 + 20 -0.2085088945E+03 -0.31846E-08 0.83418E-08 + 30 -0.2085088945E+03 -0.74685E-09 0.10236E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088945E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047276E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789405E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022247E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452463E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812696E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471716E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265417734E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215578811E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399554E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047452E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103111E+00 ( 16.608eV) + 0.5790240E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586103E+00 ( 15.201eV) + 0.5449988E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442673E+00 ( 14.810eV) + 0.5310473E+00 ( 14.451eV) + 0.5159572E+00 ( 14.040eV) + 0.5053627E+00 ( 13.752eV) + 0.4950672E+00 ( 13.472eV) + 0.4710833E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643499E+00 ( 12.636eV) + 0.4330694E+00 ( 11.785eV) + 0.4252718E+00 ( 11.572eV) + 0.4202197E+00 ( 11.435eV) + 0.4037989E+00 ( 10.988eV) + 0.3905674E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542292E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196342E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007317E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346737E+00 ( 6.386eV) + 0.2101856E+00 ( 5.719eV) + 0.2038405E+00 ( 5.547eV) + 0.1834672E+00 ( 4.992eV) + 0.1830551E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560379E+00 ( 4.246eV) + -0.5590711E-01 ( -1.521eV) + -0.9207132E-01 ( -2.505eV) + -0.1148757E+00 ( -3.126eV) + -0.1289809E+00 ( -3.510eV) + -0.1355742E+00 ( -3.689eV) + -0.1424182E+00 ( -3.875eV) + -0.1743021E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517255E+00 ( -6.850eV) + -0.2835979E+00 ( -7.717eV) + -0.3082815E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088945E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304624E+01 + main loop : 0.938786E+01 + epilogue : 0.371969E-01 + total : 0.124713E+02 + cputime/step: 0.167640E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.704916E-01 0.125878E-02 + dot products : 0.200664E+01 0.358328E-01 + geodesic : 0.167189E+01 0.298552E-01 + ffm_dgemm : 0.290893E+00 0.519452E-02 + fmf_dgemm : 0.124153E+01 0.221701E-01 + m_diagonalize : 0.291135E-01 0.519884E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197370E+00 0.352446E-02 + local pseudopotentials : 0.589132E-03 0.105202E-04 + non-local pseudopotentials : 0.254726E+01 0.454868E-01 + hartree potentials : 0.892901E-02 0.159447E-03 + ion-ion interaction : 0.887418E+00 0.158468E-01 + structure factors : 0.726151E-01 0.129670E-02 + phase factors : 0.810623E-04 0.144754E-05 + masking and packing : 0.258962E+00 0.462432E-02 + queue fft : 0.265197E+01 0.473566E-01 + queue fft (serial) : 0.140639E+01 0.251142E-01 + queue fft (message passing): 0.101744E+01 0.181686E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:53 2011 <<< + + -------- + Step 195 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053726 5.50357301 3.04450666 + 2 Si 14.0000 4.34634506 6.31870870 6.56885878 + 3 Si 14.0000 1.96093708 9.99398816 3.33786695 + 4 Si 14.0000 3.33594524 1.82829355 6.27549850 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19056781 9.13993420 8.72208148 + 7 Mg 12.0000 4.10631451 2.68234751 0.89128396 + 8 O 8.0000 0.10085744 8.29925659 1.64411754 + 9 O 8.0000 5.19602488 3.52302512 7.96924790 + 10 O 8.0000 3.44873167 7.26960898 3.44985064 + 11 O 8.0000 1.84815065 4.55267273 6.16351480 + 12 O 8.0000 0.52761793 5.82994165 9.54994222 + 13 O 8.0000 4.76926439 5.99234006 0.06342322 + 14 O 8.0000 1.25600374 2.13596982 2.34727861 + 15 O 8.0000 4.04087858 9.68631189 7.26608683 + 16 O 8.0000 4.58083702 11.32552020 3.58457209 + 17 O 8.0000 0.71604530 0.49676151 6.02879335 + 18 O 8.0000 0.09928332 7.70094544 5.62593954 + 19 O 8.0000 5.19759900 4.12133627 3.98742590 + 20 H 1.0000 5.56262705 9.28378763 4.86027830 + 21 H 1.0000 -0.26574473 2.53849408 4.75308714 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:53 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088945E+03 -0.31052E-09 0.27522E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088945E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047268E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789400E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022254E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452463E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812696E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471714E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265417869E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215578799E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399563E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047458E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103111E+00 ( 16.608eV) + 0.5790240E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586103E+00 ( 15.201eV) + 0.5449988E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442673E+00 ( 14.810eV) + 0.5310473E+00 ( 14.451eV) + 0.5159572E+00 ( 14.040eV) + 0.5053627E+00 ( 13.752eV) + 0.4950672E+00 ( 13.472eV) + 0.4710833E+00 ( 12.819eV) + 0.4660175E+00 ( 12.681eV) + 0.4643499E+00 ( 12.636eV) + 0.4330694E+00 ( 11.785eV) + 0.4252718E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037990E+00 ( 10.988eV) + 0.3905674E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542292E+00 ( 9.639eV) + 0.3404547E+00 ( 9.264eV) + 0.3276390E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196342E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007317E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346737E+00 ( 6.386eV) + 0.2101856E+00 ( 5.719eV) + 0.2038405E+00 ( 5.547eV) + 0.1834671E+00 ( 4.992eV) + 0.1830551E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560378E+00 ( 4.246eV) + -0.5590711E-01 ( -1.521eV) + -0.9207131E-01 ( -2.505eV) + -0.1148757E+00 ( -3.126eV) + -0.1289809E+00 ( -3.510eV) + -0.1355742E+00 ( -3.689eV) + -0.1424182E+00 ( -3.875eV) + -0.1743022E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517254E+00 ( -6.850eV) + -0.2835979E+00 ( -7.717eV) + -0.3082815E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088945E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397310E-01 + |F|/nion = 0.189195E-02 + max|Fatom|= 0.173952E-01 ( 0.895eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00048 0.00046 ) + ( -0.00404 0.00044 -0.01536 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21009E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14786 + dE/dbeta = -0.00163 + dE/dgamma = 0.02693 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222895E+00 + main loop : 0.565313E+01 + epilogue : 0.369699E-01 + total : 0.591300E+01 + cputime/step: 0.141328E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338533E-01 0.846332E-02 + dot products : 0.407090E+00 0.101772E+00 + geodesic : 0.475850E-01 0.118963E-01 + ffm_dgemm : 0.139632E-01 0.349081E-02 + fmf_dgemm : 0.433719E-01 0.108430E-01 + m_diagonalize : 0.246215E-02 0.615537E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140944E-01 0.352359E-02 + local pseudopotentials : 0.433707E-02 0.108427E-02 + non-local pseudopotentials : 0.641461E+00 0.160365E+00 + hartree potentials : 0.678778E-03 0.169694E-03 + ion-ion interaction : 0.124310E+01 0.310775E+00 + structure factors : 0.314806E-01 0.787014E-02 + phase factors : 0.622272E-04 0.155568E-04 + masking and packing : 0.461955E-01 0.115489E-01 + queue fft : 0.195649E+00 0.489122E-01 + queue fft (serial) : 0.101284E+00 0.253209E-01 + queue fft (message passing): 0.771291E-01 0.192823E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 195 -208.50889449 -1.1D-07 0.14786 0.04902 0.00000 0.00000 12463.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557134073 47.99999999999999 4.4428659265349779E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289862 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030138E+03 -0.15782E-06 0.20050E-04 + 20 -0.2085030141E+03 -0.29362E-08 0.72122E-08 + 30 -0.2085030141E+03 -0.97681E-09 0.62683E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030141E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131650E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607298572E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911293E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447308E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661005E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314454E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811293E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214597143E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249883E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821235E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101393E+00 ( 16.603eV) + 0.5789366E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591497E+00 ( 15.215eV) + 0.5451845E+00 ( 14.835eV) + 0.5445757E+00 ( 14.819eV) + 0.5443503E+00 ( 14.813eV) + 0.5308948E+00 ( 14.446eV) + 0.5159447E+00 ( 14.040eV) + 0.5053468E+00 ( 13.751eV) + 0.4950048E+00 ( 13.470eV) + 0.4710257E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642362E+00 ( 12.633eV) + 0.4331748E+00 ( 11.787eV) + 0.4253785E+00 ( 11.575eV) + 0.4205152E+00 ( 11.443eV) + 0.4037557E+00 ( 10.987eV) + 0.3904984E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543109E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276669E+00 ( 8.916eV) + 0.3206602E+00 ( 8.726eV) + 0.3195862E+00 ( 8.696eV) + 0.3173949E+00 ( 8.637eV) + 0.3007139E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346865E+00 ( 6.386eV) + 0.2101399E+00 ( 5.718eV) + 0.2038694E+00 ( 5.548eV) + 0.1834034E+00 ( 4.991eV) + 0.1830228E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561031E+00 ( 4.248eV) + -0.5593457E-01 ( -1.522eV) + -0.9214387E-01 ( -2.507eV) + -0.1149088E+00 ( -3.127eV) + -0.1290803E+00 ( -3.512eV) + -0.1355957E+00 ( -3.690eV) + -0.1425100E+00 ( -3.878eV) + -0.1743488E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517862E+00 ( -6.852eV) + -0.2835980E+00 ( -7.717eV) + -0.3082699E+00 ( -8.389eV) + -0.3982355E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030141E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306088E+01 + main loop : 0.914123E+01 + epilogue : 0.375409E-01 + total : 0.122397E+02 + cputime/step: 0.172476E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.676458E-01 0.127634E-02 + dot products : 0.189857E+01 0.358220E-01 + geodesic : 0.151551E+01 0.285946E-01 + ffm_dgemm : 0.286784E+00 0.541103E-02 + fmf_dgemm : 0.126536E+01 0.238748E-01 + m_diagonalize : 0.287647E-01 0.542731E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186476E+00 0.351841E-02 + local pseudopotentials : 0.562191E-03 0.106074E-04 + non-local pseudopotentials : 0.254765E+01 0.480689E-01 + hartree potentials : 0.892425E-02 0.168382E-03 + ion-ion interaction : 0.887913E+00 0.167531E-01 + structure factors : 0.718391E-01 0.135545E-02 + phase factors : 0.679493E-04 0.128206E-05 + masking and packing : 0.255037E+00 0.481202E-02 + queue fft : 0.257640E+01 0.486113E-01 + queue fft (serial) : 0.134036E+01 0.252898E-01 + queue fft (message passing): 0.100894E+01 0.190365E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:11 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508895 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088943E+03 -0.18160E-06 0.20442E-04 + 20 -0.2085088946E+03 -0.31853E-08 0.83370E-08 + 30 -0.2085088946E+03 -0.74911E-09 0.10205E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088946E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047269E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789571E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022277E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452447E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812712E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471759E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265418112E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215579143E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399589E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047474E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103112E+00 ( 16.608eV) + 0.5790239E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586102E+00 ( 15.201eV) + 0.5449989E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442672E+00 ( 14.810eV) + 0.5310472E+00 ( 14.451eV) + 0.5159573E+00 ( 14.040eV) + 0.5053626E+00 ( 13.752eV) + 0.4950671E+00 ( 13.472eV) + 0.4710834E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643498E+00 ( 12.636eV) + 0.4330696E+00 ( 11.785eV) + 0.4252720E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037988E+00 ( 10.988eV) + 0.3905675E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542292E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196341E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007316E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346737E+00 ( 6.386eV) + 0.2101856E+00 ( 5.719eV) + 0.2038406E+00 ( 5.547eV) + 0.1834671E+00 ( 4.992eV) + 0.1830552E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560378E+00 ( 4.246eV) + -0.5590734E-01 ( -1.521eV) + -0.9207123E-01 ( -2.505eV) + -0.1148757E+00 ( -3.126eV) + -0.1289810E+00 ( -3.510eV) + -0.1355740E+00 ( -3.689eV) + -0.1424183E+00 ( -3.875eV) + -0.1743021E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517255E+00 ( -6.850eV) + -0.2835977E+00 ( -7.717eV) + -0.3082817E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088946E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304606E+01 + main loop : 0.932774E+01 + epilogue : 0.364962E-01 + total : 0.124103E+02 + cputime/step: 0.166567E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.706844E-01 0.126222E-02 + dot products : 0.190821E+01 0.340751E-01 + geodesic : 0.166824E+01 0.297901E-01 + ffm_dgemm : 0.291823E+00 0.521113E-02 + fmf_dgemm : 0.125042E+01 0.223289E-01 + m_diagonalize : 0.290515E-01 0.518778E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197352E+00 0.352414E-02 + local pseudopotentials : 0.578165E-03 0.103244E-04 + non-local pseudopotentials : 0.246408E+01 0.440014E-01 + hartree potentials : 0.925517E-02 0.165271E-03 + ion-ion interaction : 0.887114E+00 0.158413E-01 + structure factors : 0.721648E-01 0.128866E-02 + phase factors : 0.638962E-04 0.114100E-05 + masking and packing : 0.260624E+00 0.465400E-02 + queue fft : 0.267397E+01 0.477495E-01 + queue fft (serial) : 0.140682E+01 0.251217E-01 + queue fft (message passing): 0.103444E+01 0.184721E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:23 2011 <<< + + -------- + Step 196 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053659 5.50357616 3.04450628 + 2 Si 14.0000 4.34634519 6.31871182 6.56885888 + 3 Si 14.0000 1.96093891 9.99399015 3.33786629 + 4 Si 14.0000 3.33594286 1.82829783 6.27549887 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19056500 9.13993619 8.72207843 + 7 Mg 12.0000 4.10631677 2.68235179 0.89128673 + 8 O 8.0000 0.10085758 8.29925739 1.64411753 + 9 O 8.0000 5.19602419 3.52303059 7.96924763 + 10 O 8.0000 3.44873331 7.26961066 3.44984838 + 11 O 8.0000 1.84814846 4.55267732 6.16351678 + 12 O 8.0000 0.52761696 5.82994594 9.54994292 + 13 O 8.0000 4.76926481 5.99234204 0.06342224 + 14 O 8.0000 1.25600334 2.13597055 2.34727825 + 15 O 8.0000 4.04087844 9.68631743 7.26608691 + 16 O 8.0000 4.58083733 11.32552429 3.58457303 + 17 O 8.0000 0.71604444 0.49676369 6.02879213 + 18 O 8.0000 0.09928134 7.70094723 5.62593869 + 19 O 8.0000 5.19760043 4.12134075 3.98742647 + 20 H 1.0000 5.56262616 9.28379509 4.86027774 + 21 H 1.0000 -0.26574439 2.53849289 4.75308742 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:23 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088946E+03 -0.30951E-09 0.27618E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088946E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047262E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789566E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022284E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452447E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812712E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471757E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265418249E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215579132E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399599E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047480E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103112E+00 ( 16.608eV) + 0.5790239E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586102E+00 ( 15.201eV) + 0.5449989E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442672E+00 ( 14.810eV) + 0.5310472E+00 ( 14.451eV) + 0.5159573E+00 ( 14.040eV) + 0.5053626E+00 ( 13.752eV) + 0.4950671E+00 ( 13.472eV) + 0.4710834E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643498E+00 ( 12.636eV) + 0.4330696E+00 ( 11.785eV) + 0.4252720E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037988E+00 ( 10.988eV) + 0.3905675E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542292E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196341E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007316E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346737E+00 ( 6.386eV) + 0.2101855E+00 ( 5.719eV) + 0.2038406E+00 ( 5.547eV) + 0.1834671E+00 ( 4.992eV) + 0.1830552E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560378E+00 ( 4.246eV) + -0.5590734E-01 ( -1.521eV) + -0.9207123E-01 ( -2.505eV) + -0.1148757E+00 ( -3.126eV) + -0.1289810E+00 ( -3.510eV) + -0.1355740E+00 ( -3.689eV) + -0.1424182E+00 ( -3.875eV) + -0.1743021E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517255E+00 ( -6.850eV) + -0.2835977E+00 ( -7.717eV) + -0.3082817E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088946E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00327 0.00328 ) + 11 O ( -0.00390 0.00327 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00022 -0.00494 ) + 17 O ( -0.00254 -0.00022 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01176 ) + 19 O ( 0.00258 -0.00810 0.01176 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397311E-01 + |F|/nion = 0.189196E-02 + max|Fatom|= 0.173951E-01 ( 0.894eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00048 0.00046 ) + ( -0.00404 0.00044 -0.01536 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21008E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00263 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14786 + dE/dbeta = -0.00163 + dE/dgamma = 0.02692 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223173E+00 + main loop : 0.559309E+01 + epilogue : 0.366461E-01 + total : 0.585291E+01 + cputime/step: 0.139827E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336814E-01 0.842035E-02 + dot products : 0.378756E+00 0.946890E-01 + geodesic : 0.455320E-01 0.113830E-01 + ffm_dgemm : 0.133779E-01 0.334448E-02 + fmf_dgemm : 0.418849E-01 0.104712E-01 + m_diagonalize : 0.238490E-02 0.596225E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141513E-01 0.353783E-02 + local pseudopotentials : 0.435686E-02 0.108922E-02 + non-local pseudopotentials : 0.600193E+00 0.150048E+00 + hartree potentials : 0.671864E-03 0.167966E-03 + ion-ion interaction : 0.124375E+01 0.310938E+00 + structure factors : 0.309322E-01 0.773305E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.443523E-01 0.110881E-01 + queue fft : 0.187119E+00 0.467797E-01 + queue fft (serial) : 0.100352E+00 0.250879E-01 + queue fft (message passing): 0.705726E-01 0.176432E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 196 -208.50889460 -1.1D-07 0.14786 0.04902 0.00000 0.00000 12493.9 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557138747 48.00000000000001 4.4428612532954048E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289869 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030138E+03 -0.15775E-06 0.20035E-04 + 20 -0.2085030141E+03 -0.29322E-08 0.72072E-08 + 30 -0.2085030141E+03 -0.96995E-09 0.62649E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030141E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131607E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607298420E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911298E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447319E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661008E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314429E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811347E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214596839E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249885E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821267E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101393E+00 ( 16.603eV) + 0.5789365E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591497E+00 ( 15.215eV) + 0.5451845E+00 ( 14.835eV) + 0.5445757E+00 ( 14.819eV) + 0.5443503E+00 ( 14.813eV) + 0.5308946E+00 ( 14.446eV) + 0.5159448E+00 ( 14.040eV) + 0.5053467E+00 ( 13.751eV) + 0.4950047E+00 ( 13.470eV) + 0.4710257E+00 ( 12.817eV) + 0.4662964E+00 ( 12.689eV) + 0.4642362E+00 ( 12.633eV) + 0.4331749E+00 ( 11.787eV) + 0.4253786E+00 ( 11.575eV) + 0.4205152E+00 ( 11.443eV) + 0.4037556E+00 ( 10.987eV) + 0.3904984E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543108E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276670E+00 ( 8.916eV) + 0.3206601E+00 ( 8.726eV) + 0.3195862E+00 ( 8.696eV) + 0.3173949E+00 ( 8.637eV) + 0.3007138E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346865E+00 ( 6.386eV) + 0.2101398E+00 ( 5.718eV) + 0.2038695E+00 ( 5.548eV) + 0.1834034E+00 ( 4.991eV) + 0.1830228E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561031E+00 ( 4.248eV) + -0.5593478E-01 ( -1.522eV) + -0.9214379E-01 ( -2.507eV) + -0.1149088E+00 ( -3.127eV) + -0.1290804E+00 ( -3.512eV) + -0.1355956E+00 ( -3.690eV) + -0.1425100E+00 ( -3.878eV) + -0.1743488E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517862E+00 ( -6.852eV) + -0.2835979E+00 ( -7.717eV) + -0.3082700E+00 ( -8.389eV) + -0.3982355E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030141E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306154E+01 + main loop : 0.856379E+01 + epilogue : 0.361340E-01 + total : 0.116615E+02 + cputime/step: 0.164688E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.660815E-01 0.127080E-02 + dot products : 0.163413E+01 0.314255E-01 + geodesic : 0.146704E+01 0.282122E-01 + ffm_dgemm : 0.275349E+00 0.529517E-02 + fmf_dgemm : 0.122349E+01 0.235286E-01 + m_diagonalize : 0.285082E-01 0.548234E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183126E+00 0.352166E-02 + local pseudopotentials : 0.591040E-03 0.113661E-04 + non-local pseudopotentials : 0.225297E+01 0.433264E-01 + hartree potentials : 0.833082E-02 0.160208E-03 + ion-ion interaction : 0.887676E+00 0.170707E-01 + structure factors : 0.686440E-01 0.132008E-02 + phase factors : 0.779629E-04 0.149929E-05 + masking and packing : 0.238145E+00 0.457971E-02 + queue fft : 0.245205E+01 0.471547E-01 + queue fft (serial) : 0.130922E+01 0.251773E-01 + queue fft (message passing): 0.928845E+00 0.178624E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:41 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508895 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287397 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088944E+03 -0.18153E-06 0.20427E-04 + 20 -0.2085088947E+03 -0.31823E-08 0.83310E-08 + 30 -0.2085088947E+03 -0.74604E-09 0.10208E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088947E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047260E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789734E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022306E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452432E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812728E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471801E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265418493E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215579467E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399625E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047498E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103112E+00 ( 16.608eV) + 0.5790239E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586102E+00 ( 15.201eV) + 0.5449990E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442672E+00 ( 14.810eV) + 0.5310471E+00 ( 14.451eV) + 0.5159575E+00 ( 14.040eV) + 0.5053625E+00 ( 13.752eV) + 0.4950670E+00 ( 13.472eV) + 0.4710835E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643497E+00 ( 12.636eV) + 0.4330697E+00 ( 11.785eV) + 0.4252722E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037987E+00 ( 10.988eV) + 0.3905675E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542291E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196340E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007315E+00 ( 8.183eV) + 0.2737438E+00 ( 7.449eV) + 0.2346737E+00 ( 6.386eV) + 0.2101855E+00 ( 5.719eV) + 0.2038407E+00 ( 5.547eV) + 0.1834671E+00 ( 4.992eV) + 0.1830553E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560377E+00 ( 4.246eV) + -0.5590758E-01 ( -1.521eV) + -0.9207114E-01 ( -2.505eV) + -0.1148756E+00 ( -3.126eV) + -0.1289811E+00 ( -3.510eV) + -0.1355739E+00 ( -3.689eV) + -0.1424183E+00 ( -3.875eV) + -0.1743020E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517256E+00 ( -6.850eV) + -0.2835975E+00 ( -7.717eV) + -0.3082818E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088947E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305362E+01 + main loop : 0.856732E+01 + epilogue : 0.376420E-01 + total : 0.116586E+02 + cputime/step: 0.152988E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.708439E-01 0.126507E-02 + dot products : 0.159303E+01 0.284470E-01 + geodesic : 0.158051E+01 0.282233E-01 + ffm_dgemm : 0.280698E+00 0.501247E-02 + fmf_dgemm : 0.118999E+01 0.212497E-01 + m_diagonalize : 0.286191E-01 0.511054E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197551E+00 0.352770E-02 + local pseudopotentials : 0.589132E-03 0.105202E-04 + non-local pseudopotentials : 0.204131E+01 0.364519E-01 + hartree potentials : 0.827622E-02 0.147790E-03 + ion-ion interaction : 0.887597E+00 0.158499E-01 + structure factors : 0.672889E-01 0.120159E-02 + phase factors : 0.519753E-04 0.928129E-06 + masking and packing : 0.253261E+00 0.452252E-02 + queue fft : 0.256555E+01 0.458134E-01 + queue fft (serial) : 0.142210E+01 0.253946E-01 + queue fft (message passing): 0.934270E+00 0.166834E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:53 2011 <<< + + -------- + Step 197 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053592 5.50357930 3.04450591 + 2 Si 14.0000 4.34634531 6.31871494 6.56885898 + 3 Si 14.0000 1.96094073 9.99399214 3.33786564 + 4 Si 14.0000 3.33594049 1.82830211 6.27549924 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19056219 9.13993818 8.72207538 + 7 Mg 12.0000 4.10631904 2.68235606 0.89128950 + 8 O 8.0000 0.10085772 8.29925818 1.64411751 + 9 O 8.0000 5.19602350 3.52303606 7.96924737 + 10 O 8.0000 3.44873494 7.26961235 3.44984613 + 11 O 8.0000 1.84814628 4.55268190 6.16351875 + 12 O 8.0000 0.52761599 5.82995022 9.54994362 + 13 O 8.0000 4.76926524 5.99234403 0.06342126 + 14 O 8.0000 1.25600294 2.13597128 2.34727790 + 15 O 8.0000 4.04087829 9.68632297 7.26608698 + 16 O 8.0000 4.58083764 11.32552837 3.58457397 + 17 O 8.0000 0.71604359 0.49676587 6.02879091 + 18 O 8.0000 0.09927937 7.70094902 5.62593784 + 19 O 8.0000 5.19760186 4.12134522 3.98742704 + 20 H 1.0000 5.56262527 9.28380254 4.86027719 + 21 H 1.0000 -0.26574404 2.53849170 4.75308769 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:53 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287397 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088947E+03 -0.30907E-09 0.27608E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088947E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047252E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789728E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022313E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452432E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812728E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471798E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265418630E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215579456E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399634E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047504E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103112E+00 ( 16.608eV) + 0.5790239E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586102E+00 ( 15.201eV) + 0.5449990E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442672E+00 ( 14.810eV) + 0.5310471E+00 ( 14.451eV) + 0.5159575E+00 ( 14.040eV) + 0.5053625E+00 ( 13.752eV) + 0.4950670E+00 ( 13.472eV) + 0.4710835E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643497E+00 ( 12.636eV) + 0.4330697E+00 ( 11.785eV) + 0.4252722E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037987E+00 ( 10.988eV) + 0.3905675E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542291E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196340E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007315E+00 ( 8.183eV) + 0.2737437E+00 ( 7.449eV) + 0.2346737E+00 ( 6.386eV) + 0.2101855E+00 ( 5.719eV) + 0.2038406E+00 ( 5.547eV) + 0.1834671E+00 ( 4.992eV) + 0.1830553E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560377E+00 ( 4.246eV) + -0.5590758E-01 ( -1.521eV) + -0.9207114E-01 ( -2.505eV) + -0.1148756E+00 ( -3.126eV) + -0.1289811E+00 ( -3.510eV) + -0.1355739E+00 ( -3.689eV) + -0.1424183E+00 ( -3.875eV) + -0.1743020E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517256E+00 ( -6.850eV) + -0.2835975E+00 ( -7.717eV) + -0.3082818E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088947E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00326 0.00328 ) + 11 O ( -0.00390 0.00326 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00021 -0.00494 ) + 17 O ( -0.00254 -0.00021 0.00494 ) + 18 O ( -0.00258 0.00810 -0.01175 ) + 19 O ( 0.00258 -0.00810 0.01175 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397312E-01 + |F|/nion = 0.189196E-02 + max|Fatom|= 0.173949E-01 ( 0.894eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00047 0.00046 ) + ( -0.00404 0.00044 -0.01535 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21006E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00262 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14785 + dE/dbeta = -0.00162 + dE/dgamma = 0.02691 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224235E+00 + main loop : 0.559614E+01 + epilogue : 0.364599E-01 + total : 0.585684E+01 + cputime/step: 0.139904E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337255E-01 0.843138E-02 + dot products : 0.370336E+00 0.925841E-01 + geodesic : 0.467856E-01 0.116964E-01 + ffm_dgemm : 0.136349E-01 0.340873E-02 + fmf_dgemm : 0.426826E-01 0.106707E-01 + m_diagonalize : 0.236988E-02 0.592470E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140991E-01 0.352478E-02 + local pseudopotentials : 0.440121E-02 0.110030E-02 + non-local pseudopotentials : 0.602569E+00 0.150642E+00 + hartree potentials : 0.684500E-03 0.171125E-03 + ion-ion interaction : 0.124293E+01 0.310733E+00 + structure factors : 0.311260E-01 0.778151E-02 + phase factors : 0.641346E-04 0.160336E-04 + masking and packing : 0.447285E-01 0.111821E-01 + queue fft : 0.186603E+00 0.466508E-01 + queue fft (serial) : 0.100207E+00 0.250517E-01 + queue fft (message passing): 0.702434E-01 0.175608E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 197 -208.50889471 -1.1D-07 0.14785 0.04902 0.00000 0.00000 12523.1 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557143892 48.00000000000000 4.4428561082554552E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.789 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289875 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030139E+03 -0.15769E-06 0.20020E-04 + 20 -0.2085030142E+03 -0.29329E-08 0.72023E-08 + 30 -0.2085030142E+03 -0.97323E-09 0.62564E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030142E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131563E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607298268E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911302E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447330E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661010E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314404E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811419E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214596536E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249887E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821299E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101393E+00 ( 16.603eV) + 0.5789365E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591496E+00 ( 15.215eV) + 0.5451846E+00 ( 14.835eV) + 0.5445757E+00 ( 14.819eV) + 0.5443503E+00 ( 14.813eV) + 0.5308945E+00 ( 14.446eV) + 0.5159449E+00 ( 14.040eV) + 0.5053467E+00 ( 13.751eV) + 0.4950046E+00 ( 13.470eV) + 0.4710258E+00 ( 12.817eV) + 0.4662963E+00 ( 12.689eV) + 0.4642361E+00 ( 12.633eV) + 0.4331750E+00 ( 11.787eV) + 0.4253787E+00 ( 11.575eV) + 0.4205152E+00 ( 11.443eV) + 0.4037555E+00 ( 10.987eV) + 0.3904985E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543108E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276670E+00 ( 8.916eV) + 0.3206601E+00 ( 8.726eV) + 0.3195861E+00 ( 8.696eV) + 0.3173949E+00 ( 8.637eV) + 0.3007137E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346865E+00 ( 6.386eV) + 0.2101398E+00 ( 5.718eV) + 0.2038696E+00 ( 5.548eV) + 0.1834034E+00 ( 4.991eV) + 0.1830229E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561030E+00 ( 4.248eV) + -0.5593499E-01 ( -1.522eV) + -0.9214371E-01 ( -2.507eV) + -0.1149087E+00 ( -3.127eV) + -0.1290804E+00 ( -3.512eV) + -0.1355955E+00 ( -3.690eV) + -0.1425101E+00 ( -3.878eV) + -0.1743487E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517863E+00 ( -6.852eV) + -0.2835977E+00 ( -7.717eV) + -0.3082701E+00 ( -8.389eV) + -0.3982355E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030142E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305766E+01 + main loop : 0.875348E+01 + epilogue : 0.378671E-01 + total : 0.118490E+02 + cputime/step: 0.162101E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.683386E-01 0.126553E-02 + dot products : 0.167153E+01 0.309542E-01 + geodesic : 0.147133E+01 0.272469E-01 + ffm_dgemm : 0.275763E+00 0.510672E-02 + fmf_dgemm : 0.123191E+01 0.228131E-01 + m_diagonalize : 0.282094E-01 0.522397E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190044E+00 0.351933E-02 + local pseudopotentials : 0.556946E-03 0.103138E-04 + non-local pseudopotentials : 0.232667E+01 0.430866E-01 + hartree potentials : 0.862718E-02 0.159763E-03 + ion-ion interaction : 0.887204E+00 0.164297E-01 + structure factors : 0.701811E-01 0.129965E-02 + phase factors : 0.679493E-04 0.125832E-05 + masking and packing : 0.242953E+00 0.449912E-02 + queue fft : 0.252695E+01 0.467954E-01 + queue fft (serial) : 0.135585E+01 0.251083E-01 + queue fft (message passing): 0.952519E+00 0.176392E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:10 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508895 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287404 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088945E+03 -0.18144E-06 0.20412E-04 + 20 -0.2085088948E+03 -0.31774E-08 0.83258E-08 + 30 -0.2085088948E+03 -0.75154E-09 0.10242E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088948E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047247E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789891E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022336E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452416E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812743E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471842E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265418897E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215579781E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399659E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047525E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103112E+00 ( 16.608eV) + 0.5790238E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586102E+00 ( 15.201eV) + 0.5449990E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442672E+00 ( 14.810eV) + 0.5310470E+00 ( 14.451eV) + 0.5159576E+00 ( 14.040eV) + 0.5053624E+00 ( 13.752eV) + 0.4950670E+00 ( 13.472eV) + 0.4710835E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643496E+00 ( 12.636eV) + 0.4330698E+00 ( 11.785eV) + 0.4252723E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037985E+00 ( 10.988eV) + 0.3905676E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542290E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196339E+00 ( 8.698eV) + 0.3173883E+00 ( 8.637eV) + 0.3007314E+00 ( 8.183eV) + 0.2737438E+00 ( 7.449eV) + 0.2346738E+00 ( 6.386eV) + 0.2101855E+00 ( 5.719eV) + 0.2038408E+00 ( 5.547eV) + 0.1834671E+00 ( 4.992eV) + 0.1830554E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560376E+00 ( 4.246eV) + -0.5590781E-01 ( -1.521eV) + -0.9207106E-01 ( -2.505eV) + -0.1148755E+00 ( -3.126eV) + -0.1289812E+00 ( -3.510eV) + -0.1355738E+00 ( -3.689eV) + -0.1424184E+00 ( -3.875eV) + -0.1743020E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517256E+00 ( -6.850eV) + -0.2835973E+00 ( -7.717eV) + -0.3082819E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088948E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305000E+01 + main loop : 0.880298E+01 + epilogue : 0.376620E-01 + total : 0.118907E+02 + cputime/step: 0.160054E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.694304E-01 0.126237E-02 + dot products : 0.169654E+01 0.308461E-01 + geodesic : 0.162481E+01 0.295420E-01 + ffm_dgemm : 0.283324E+00 0.515134E-02 + fmf_dgemm : 0.122039E+01 0.221889E-01 + m_diagonalize : 0.289664E-01 0.526662E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193936E+00 0.352611E-02 + local pseudopotentials : 0.587225E-03 0.106768E-04 + non-local pseudopotentials : 0.220364E+01 0.400661E-01 + hartree potentials : 0.874066E-02 0.158921E-03 + ion-ion interaction : 0.886998E+00 0.161272E-01 + structure factors : 0.696745E-01 0.126681E-02 + phase factors : 0.798702E-04 0.145219E-05 + masking and packing : 0.246332E+00 0.447877E-02 + queue fft : 0.254076E+01 0.461957E-01 + queue fft (serial) : 0.137518E+01 0.250032E-01 + queue fft (message passing): 0.948835E+00 0.172515E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:22 2011 <<< + + -------- + Step 198 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053525 5.50358244 3.04450553 + 2 Si 14.0000 4.34634543 6.31871806 6.56885907 + 3 Si 14.0000 1.96094255 9.99399413 3.33786498 + 4 Si 14.0000 3.33593813 1.82830638 6.27549962 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19055938 9.13994017 8.72207233 + 7 Mg 12.0000 4.10632130 2.68236033 0.89129227 + 8 O 8.0000 0.10085786 8.29925898 1.64411750 + 9 O 8.0000 5.19602282 3.52304152 7.96924710 + 10 O 8.0000 3.44873658 7.26961403 3.44984387 + 11 O 8.0000 1.84814410 4.55268647 6.16352073 + 12 O 8.0000 0.52761502 5.82995450 9.54994432 + 13 O 8.0000 4.76926566 5.99234601 0.06342028 + 14 O 8.0000 1.25600254 2.13597201 2.34727754 + 15 O 8.0000 4.04087814 9.68632850 7.26608706 + 16 O 8.0000 4.58083795 11.32553245 3.58457491 + 17 O 8.0000 0.71604273 0.49676805 6.02878969 + 18 O 8.0000 0.09927739 7.70095081 5.62593699 + 19 O 8.0000 5.19760329 4.12134970 3.98742761 + 20 H 1.0000 5.56262438 9.28380999 4.86027663 + 21 H 1.0000 -0.26574370 2.53849052 4.75308797 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:22 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287404 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088948E+03 -0.30700E-09 0.27260E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088948E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047239E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607789885E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022342E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452416E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812744E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471840E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265419034E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215579771E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399668E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047530E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103112E+00 ( 16.608eV) + 0.5790238E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586102E+00 ( 15.201eV) + 0.5449990E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442672E+00 ( 14.810eV) + 0.5310470E+00 ( 14.451eV) + 0.5159576E+00 ( 14.040eV) + 0.5053624E+00 ( 13.752eV) + 0.4950670E+00 ( 13.472eV) + 0.4710835E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643496E+00 ( 12.636eV) + 0.4330698E+00 ( 11.785eV) + 0.4252723E+00 ( 11.572eV) + 0.4202198E+00 ( 11.435eV) + 0.4037986E+00 ( 10.988eV) + 0.3905676E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542290E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196339E+00 ( 8.698eV) + 0.3173882E+00 ( 8.637eV) + 0.3007314E+00 ( 8.183eV) + 0.2737438E+00 ( 7.449eV) + 0.2346738E+00 ( 6.386eV) + 0.2101855E+00 ( 5.719eV) + 0.2038407E+00 ( 5.547eV) + 0.1834670E+00 ( 4.992eV) + 0.1830554E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560376E+00 ( 4.246eV) + -0.5590781E-01 ( -1.521eV) + -0.9207106E-01 ( -2.505eV) + -0.1148755E+00 ( -3.126eV) + -0.1289812E+00 ( -3.510eV) + -0.1355738E+00 ( -3.689eV) + -0.1424184E+00 ( -3.875eV) + -0.1743020E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517256E+00 ( -6.850eV) + -0.2835973E+00 ( -7.717eV) + -0.3082819E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088948E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00326 0.00328 ) + 11 O ( -0.00390 0.00326 -0.00328 ) + 12 O ( -0.00050 -0.00923 0.01474 ) + 13 O ( 0.00050 0.00923 -0.01474 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00021 -0.00494 ) + 17 O ( -0.00254 -0.00021 0.00494 ) + 18 O ( -0.00257 0.00810 -0.01175 ) + 19 O ( 0.00257 -0.00810 0.01175 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397313E-01 + |F|/nion = 0.189197E-02 + max|Fatom|= 0.173948E-01 ( 0.894eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00047 0.00046 ) + ( -0.00404 0.00044 -0.01535 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21005E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00262 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14784 + dE/dbeta = -0.00162 + dE/dgamma = 0.02690 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223323E+00 + main loop : 0.555072E+01 + epilogue : 0.368540E-01 + total : 0.581089E+01 + cputime/step: 0.138768E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.344434E-01 0.861084E-02 + dot products : 0.331805E+00 0.829514E-01 + geodesic : 0.469973E-01 0.117493E-01 + ffm_dgemm : 0.133259E-01 0.333148E-02 + fmf_dgemm : 0.430946E-01 0.107737E-01 + m_diagonalize : 0.243020E-02 0.607550E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140920E-01 0.352299E-02 + local pseudopotentials : 0.450611E-02 0.112653E-02 + non-local pseudopotentials : 0.543767E+00 0.135942E+00 + hartree potentials : 0.722647E-03 0.180662E-03 + ion-ion interaction : 0.124381E+01 0.310953E+00 + structure factors : 0.308666E-01 0.771666E-02 + phase factors : 0.751019E-04 0.187755E-04 + masking and packing : 0.449719E-01 0.112430E-01 + queue fft : 0.188772E+00 0.471931E-01 + queue fft (serial) : 0.100366E+00 0.250914E-01 + queue fft (message passing): 0.722387E-01 0.180597E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:28 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 198 -208.50889482 -1.1D-07 0.14784 0.04902 0.00000 0.00000 12552.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557150849 48.00000000000000 4.4428491506209866E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.788 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289882 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030139E+03 -0.15762E-06 0.20006E-04 + 20 -0.2085030142E+03 -0.29308E-08 0.71987E-08 + 30 -0.2085030142E+03 -0.97069E-09 0.62544E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030142E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131521E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607298116E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911306E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447341E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661012E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314380E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811476E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214596231E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249888E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821330E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101394E+00 ( 16.603eV) + 0.5789364E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591496E+00 ( 15.215eV) + 0.5451846E+00 ( 14.835eV) + 0.5445757E+00 ( 14.819eV) + 0.5443503E+00 ( 14.813eV) + 0.5308944E+00 ( 14.446eV) + 0.5159450E+00 ( 14.040eV) + 0.5053466E+00 ( 13.751eV) + 0.4950046E+00 ( 13.470eV) + 0.4710259E+00 ( 12.817eV) + 0.4662963E+00 ( 12.689eV) + 0.4642360E+00 ( 12.633eV) + 0.4331751E+00 ( 11.787eV) + 0.4253788E+00 ( 11.575eV) + 0.4205153E+00 ( 11.443eV) + 0.4037554E+00 ( 10.987eV) + 0.3904985E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543107E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276670E+00 ( 8.916eV) + 0.3206601E+00 ( 8.726eV) + 0.3195860E+00 ( 8.696eV) + 0.3173950E+00 ( 8.637eV) + 0.3007136E+00 ( 8.183eV) + 0.2738328E+00 ( 7.451eV) + 0.2346866E+00 ( 6.386eV) + 0.2101398E+00 ( 5.718eV) + 0.2038697E+00 ( 5.548eV) + 0.1834033E+00 ( 4.991eV) + 0.1830230E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561030E+00 ( 4.248eV) + -0.5593520E-01 ( -1.522eV) + -0.9214363E-01 ( -2.507eV) + -0.1149087E+00 ( -3.127eV) + -0.1290805E+00 ( -3.512eV) + -0.1355954E+00 ( -3.690eV) + -0.1425102E+00 ( -3.878eV) + -0.1743487E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517863E+00 ( -6.852eV) + -0.2835976E+00 ( -7.717eV) + -0.3082702E+00 ( -8.389eV) + -0.3982355E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030142E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306613E+01 + main loop : 0.880794E+01 + epilogue : 0.380590E-01 + total : 0.119121E+02 + cputime/step: 0.163110E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.682633E-01 0.126414E-02 + dot products : 0.168410E+01 0.311871E-01 + geodesic : 0.147928E+01 0.273940E-01 + ffm_dgemm : 0.273431E+00 0.506353E-02 + fmf_dgemm : 0.123782E+01 0.229227E-01 + m_diagonalize : 0.284696E-01 0.527214E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190041E+00 0.351928E-02 + local pseudopotentials : 0.571012E-03 0.105743E-04 + non-local pseudopotentials : 0.233222E+01 0.431892E-01 + hartree potentials : 0.872517E-02 0.161577E-03 + ion-ion interaction : 0.888338E+00 0.164507E-01 + structure factors : 0.705464E-01 0.130641E-02 + phase factors : 0.698566E-04 0.129364E-05 + masking and packing : 0.248483E+00 0.460154E-02 + queue fft : 0.255681E+01 0.473484E-01 + queue fft (serial) : 0.135826E+01 0.251530E-01 + queue fft (message passing): 0.975505E+00 0.180649E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:40 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508895 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287412 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088946E+03 -0.18137E-06 0.20398E-04 + 20 -0.2085088949E+03 -0.31803E-08 0.83209E-08 + 30 -0.2085088949E+03 -0.74687E-09 0.10190E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088949E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047242E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607790056E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022365E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452401E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812759E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471884E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265419259E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215580112E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399695E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047546E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103113E+00 ( 16.608eV) + 0.5790237E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586101E+00 ( 15.201eV) + 0.5449991E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442671E+00 ( 14.810eV) + 0.5310469E+00 ( 14.451eV) + 0.5159577E+00 ( 14.040eV) + 0.5053623E+00 ( 13.752eV) + 0.4950669E+00 ( 13.472eV) + 0.4710836E+00 ( 12.819eV) + 0.4660177E+00 ( 12.681eV) + 0.4643495E+00 ( 12.636eV) + 0.4330700E+00 ( 11.785eV) + 0.4252725E+00 ( 11.572eV) + 0.4202199E+00 ( 11.435eV) + 0.4037984E+00 ( 10.988eV) + 0.3905676E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542289E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196338E+00 ( 8.698eV) + 0.3173883E+00 ( 8.637eV) + 0.3007313E+00 ( 8.183eV) + 0.2737438E+00 ( 7.449eV) + 0.2346738E+00 ( 6.386eV) + 0.2101854E+00 ( 5.719eV) + 0.2038408E+00 ( 5.547eV) + 0.1834670E+00 ( 4.992eV) + 0.1830555E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560375E+00 ( 4.246eV) + -0.5590805E-01 ( -1.521eV) + -0.9207097E-01 ( -2.505eV) + -0.1148755E+00 ( -3.126eV) + -0.1289813E+00 ( -3.510eV) + -0.1355737E+00 ( -3.689eV) + -0.1424185E+00 ( -3.875eV) + -0.1743019E+00 ( -4.743eV) + -0.2278762E+00 ( -6.201eV) + -0.2517257E+00 ( -6.850eV) + -0.2835971E+00 ( -7.717eV) + -0.3082820E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088949E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304702E+01 + main loop : 0.900478E+01 + epilogue : 0.366480E-01 + total : 0.120884E+02 + cputime/step: 0.163723E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.694096E-01 0.126199E-02 + dot products : 0.177838E+01 0.323342E-01 + geodesic : 0.162826E+01 0.296047E-01 + ffm_dgemm : 0.286641E+00 0.521165E-02 + fmf_dgemm : 0.123029E+01 0.223690E-01 + m_diagonalize : 0.290656E-01 0.528466E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193916E+00 0.352574E-02 + local pseudopotentials : 0.556946E-03 0.101263E-04 + non-local pseudopotentials : 0.231913E+01 0.421661E-01 + hartree potentials : 0.894713E-02 0.162675E-03 + ion-ion interaction : 0.887194E+00 0.161308E-01 + structure factors : 0.708368E-01 0.128794E-02 + phase factors : 0.677109E-04 0.123111E-05 + masking and packing : 0.250366E+00 0.455210E-02 + queue fft : 0.258574E+01 0.470134E-01 + queue fft (serial) : 0.137939E+01 0.250798E-01 + queue fft (message passing): 0.982530E+00 0.178642E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:52 2011 <<< + + -------- + Step 199 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053458 5.50358558 3.04450515 + 2 Si 14.0000 4.34634555 6.31872118 6.56885917 + 3 Si 14.0000 1.96094437 9.99399611 3.33786433 + 4 Si 14.0000 3.33593576 1.82831065 6.27549999 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19055658 9.13994216 8.72206928 + 7 Mg 12.0000 4.10632356 2.68236460 0.89129504 + 8 O 8.0000 0.10085800 8.29925978 1.64411748 + 9 O 8.0000 5.19602214 3.52304698 7.96924684 + 10 O 8.0000 3.44873821 7.26961572 3.44984162 + 11 O 8.0000 1.84814193 4.55269104 6.16352270 + 12 O 8.0000 0.52761406 5.82995877 9.54994501 + 13 O 8.0000 4.76926608 5.99234799 0.06341931 + 14 O 8.0000 1.25600214 2.13597274 2.34727719 + 15 O 8.0000 4.04087800 9.68633402 7.26608713 + 16 O 8.0000 4.58083826 11.32553653 3.58457584 + 17 O 8.0000 0.71604188 0.49677023 6.02878848 + 18 O 8.0000 0.09927542 7.70095259 5.62593614 + 19 O 8.0000 5.19760471 4.12135417 3.98742818 + 20 H 1.0000 5.56262348 9.28381743 4.86027607 + 21 H 1.0000 -0.26574335 2.53848933 4.75308824 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287412 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088949E+03 -0.30893E-09 0.27577E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088949E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047235E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607790050E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022372E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452401E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812759E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471882E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265419396E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215580101E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399704E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047551E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103113E+00 ( 16.608eV) + 0.5790237E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586101E+00 ( 15.201eV) + 0.5449991E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442671E+00 ( 14.810eV) + 0.5310469E+00 ( 14.451eV) + 0.5159577E+00 ( 14.040eV) + 0.5053623E+00 ( 13.752eV) + 0.4950669E+00 ( 13.472eV) + 0.4710836E+00 ( 12.819eV) + 0.4660176E+00 ( 12.681eV) + 0.4643495E+00 ( 12.636eV) + 0.4330700E+00 ( 11.785eV) + 0.4252725E+00 ( 11.572eV) + 0.4202199E+00 ( 11.435eV) + 0.4037984E+00 ( 10.988eV) + 0.3905676E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542289E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196338E+00 ( 8.698eV) + 0.3173883E+00 ( 8.637eV) + 0.3007313E+00 ( 8.183eV) + 0.2737438E+00 ( 7.449eV) + 0.2346738E+00 ( 6.386eV) + 0.2101854E+00 ( 5.719eV) + 0.2038408E+00 ( 5.547eV) + 0.1834670E+00 ( 4.992eV) + 0.1830555E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560375E+00 ( 4.246eV) + -0.5590805E-01 ( -1.521eV) + -0.9207097E-01 ( -2.505eV) + -0.1148755E+00 ( -3.126eV) + -0.1289813E+00 ( -3.510eV) + -0.1355737E+00 ( -3.689eV) + -0.1424185E+00 ( -3.875eV) + -0.1743019E+00 ( -4.743eV) + -0.2278763E+00 ( -6.201eV) + -0.2517257E+00 ( -6.850eV) + -0.2835971E+00 ( -7.717eV) + -0.3082820E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088949E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00080 -0.00007 -0.00006 ) + 4 Si ( -0.00080 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00326 0.00328 ) + 11 O ( -0.00390 0.00326 -0.00328 ) + 12 O ( -0.00051 -0.00923 0.01473 ) + 13 O ( 0.00051 0.00923 -0.01473 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00021 -0.00494 ) + 17 O ( -0.00254 -0.00021 0.00494 ) + 18 O ( -0.00257 0.00810 -0.01175 ) + 19 O ( 0.00257 -0.00810 0.01175 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397314E-01 + |F|/nion = 0.189197E-02 + max|Fatom|= 0.173947E-01 ( 0.894eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00047 0.00046 ) + ( -0.00404 0.00044 -0.01535 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21004E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00262 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14783 + dE/dbeta = -0.00162 + dE/dgamma = 0.02689 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223134E+00 + main loop : 0.553513E+01 + epilogue : 0.378489E-01 + total : 0.579611E+01 + cputime/step: 0.138378E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.352170E-01 0.880426E-02 + dot products : 0.348466E+00 0.871165E-01 + geodesic : 0.443385E-01 0.110846E-01 + ffm_dgemm : 0.131810E-01 0.329524E-02 + fmf_dgemm : 0.404797E-01 0.101199E-01 + m_diagonalize : 0.242591E-02 0.606477E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140922E-01 0.352305E-02 + local pseudopotentials : 0.459695E-02 0.114924E-02 + non-local pseudopotentials : 0.552251E+00 0.138063E+00 + hartree potentials : 0.637293E-03 0.159323E-03 + ion-ion interaction : 0.124342E+01 0.310854E+00 + structure factors : 0.308886E-01 0.772214E-02 + phase factors : 0.708103E-04 0.177026E-04 + masking and packing : 0.440793E-01 0.110198E-01 + queue fft : 0.180302E+00 0.450754E-01 + queue fft (serial) : 0.995026E-01 0.248756E-01 + queue fft (message passing): 0.654800E-01 0.163700E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 199 -208.50889493 -1.1D-07 0.14783 0.04902 0.00000 0.00000 12582.5 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995557153710 48.00000000000000 4.4428462899759325E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.154 0.000 > + a2=< 0.000 10.954 0.000 > + a3=< -1.427 0.716 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.954 c= 9.745 + alpha= 85.788 beta= 98.323 gamma= 88.686 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1618 waves 1618 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64289888 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085030140E+03 -0.15755E-06 0.19991E-04 + 20 -0.2085030143E+03 -0.29306E-08 0.71937E-08 + 30 -0.2085030143E+03 -0.97363E-09 0.62583E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085030143E+03 ( -0.99287E+01/ion) + total orbital energy: 0.2423131479E+02 ( 0.50482E+00/electron) + hartree energy : 0.4607297968E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5250911311E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.2020447352E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474661014E+03 ( 0.30722E+01/electron) + V_local (planewave) : -0.1442314356E+03 ( -0.30048E+01/electron) + V_nl (planewave) : -0.3256811528E+01 ( -0.67850E-01/electron) + V_Coul (planewave) : 0.9214595937E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6789249890E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8356821361E+00 + + orbital energies: + 0.7052562E+00 ( 19.191eV) + 0.6101394E+00 ( 16.603eV) + 0.5789364E+00 ( 15.754eV) + 0.5644755E+00 ( 15.360eV) + 0.5591496E+00 ( 15.215eV) + 0.5451846E+00 ( 14.835eV) + 0.5445757E+00 ( 14.819eV) + 0.5443502E+00 ( 14.813eV) + 0.5308943E+00 ( 14.446eV) + 0.5159452E+00 ( 14.040eV) + 0.5053465E+00 ( 13.751eV) + 0.4950045E+00 ( 13.470eV) + 0.4710260E+00 ( 12.817eV) + 0.4662963E+00 ( 12.689eV) + 0.4642359E+00 ( 12.633eV) + 0.4331752E+00 ( 11.787eV) + 0.4253789E+00 ( 11.575eV) + 0.4205153E+00 ( 11.443eV) + 0.4037553E+00 ( 10.987eV) + 0.3904986E+00 ( 10.626eV) + 0.3623805E+00 ( 9.861eV) + 0.3543106E+00 ( 9.641eV) + 0.3404155E+00 ( 9.263eV) + 0.3276670E+00 ( 8.916eV) + 0.3206601E+00 ( 8.726eV) + 0.3195859E+00 ( 8.696eV) + 0.3173950E+00 ( 8.637eV) + 0.3007135E+00 ( 8.183eV) + 0.2738329E+00 ( 7.451eV) + 0.2346866E+00 ( 6.386eV) + 0.2101397E+00 ( 5.718eV) + 0.2038697E+00 ( 5.548eV) + 0.1834033E+00 ( 4.991eV) + 0.1830231E+00 ( 4.980eV) + 0.1676840E+00 ( 4.563eV) + 0.1561029E+00 ( 4.248eV) + -0.5593540E-01 ( -1.522eV) + -0.9214356E-01 ( -2.507eV) + -0.1149087E+00 ( -3.127eV) + -0.1290806E+00 ( -3.512eV) + -0.1355953E+00 ( -3.690eV) + -0.1425103E+00 ( -3.878eV) + -0.1743486E+00 ( -4.744eV) + -0.2279407E+00 ( -6.203eV) + -0.2517863E+00 ( -6.852eV) + -0.2835974E+00 ( -7.717eV) + -0.3082703E+00 ( -8.389eV) + -0.3982354E+00 ( -10.837eV) + + Total PSPW energy : -0.2085030143E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305473E+01 + main loop : 0.806897E+01 + epilogue : 0.353961E-01 + total : 0.111591E+02 + cputime/step: 0.155173E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.669751E-01 0.128798E-02 + dot products : 0.142687E+01 0.274398E-01 + geodesic : 0.141160E+01 0.271461E-01 + ffm_dgemm : 0.270543E+00 0.520275E-02 + fmf_dgemm : 0.118241E+01 0.227386E-01 + m_diagonalize : 0.280936E-01 0.540261E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186456E+00 0.358569E-02 + local pseudopotentials : 0.570774E-03 0.109764E-04 + non-local pseudopotentials : 0.194619E+01 0.374267E-01 + hartree potentials : 0.766540E-02 0.147411E-03 + ion-ion interaction : 0.887781E+00 0.170727E-01 + structure factors : 0.648491E-01 0.124710E-02 + phase factors : 0.698566E-04 0.134340E-05 + masking and packing : 0.243596E+00 0.468454E-02 + queue fft : 0.241295E+01 0.464029E-01 + queue fft (serial) : 0.133290E+01 0.256327E-01 + queue fft (message passing): 0.882709E+00 0.169752E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:09 2011 <<< + Line search: + step= 1.00 grad=-3.6D-05 hess= 5.9D-03 energy= -208.503014 mode=bracket + new step= 0.00 predicted energy= -208.508895 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc2/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc2/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc2/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc2/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287419 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088947E+03 -0.18130E-06 0.20383E-04 + 20 -0.2085088950E+03 -0.31838E-08 0.83153E-08 + 30 -0.2085088950E+03 -0.75440E-09 0.10179E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088950E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047234E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607790216E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022395E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452386E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812775E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471926E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265419620E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215580432E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399729E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047569E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103113E+00 ( 16.608eV) + 0.5790237E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586101E+00 ( 15.201eV) + 0.5449992E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442671E+00 ( 14.810eV) + 0.5310468E+00 ( 14.451eV) + 0.5159579E+00 ( 14.040eV) + 0.5053623E+00 ( 13.752eV) + 0.4950668E+00 ( 13.472eV) + 0.4710837E+00 ( 12.819eV) + 0.4660177E+00 ( 12.681eV) + 0.4643494E+00 ( 12.636eV) + 0.4330701E+00 ( 11.785eV) + 0.4252727E+00 ( 11.572eV) + 0.4202199E+00 ( 11.435eV) + 0.4037983E+00 ( 10.988eV) + 0.3905677E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542288E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276391E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196338E+00 ( 8.698eV) + 0.3173883E+00 ( 8.637eV) + 0.3007312E+00 ( 8.183eV) + 0.2737439E+00 ( 7.449eV) + 0.2346738E+00 ( 6.386eV) + 0.2101854E+00 ( 5.719eV) + 0.2038409E+00 ( 5.547eV) + 0.1834670E+00 ( 4.992eV) + 0.1830556E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560375E+00 ( 4.246eV) + -0.5590829E-01 ( -1.521eV) + -0.9207088E-01 ( -2.505eV) + -0.1148754E+00 ( -3.126eV) + -0.1289814E+00 ( -3.510eV) + -0.1355735E+00 ( -3.689eV) + -0.1424186E+00 ( -3.875eV) + -0.1743018E+00 ( -4.743eV) + -0.2278762E+00 ( -6.201eV) + -0.2517258E+00 ( -6.850eV) + -0.2835969E+00 ( -7.717eV) + -0.3082822E+00 ( -8.389eV) + -0.3982166E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306814E+01 + main loop : 0.858081E+01 + epilogue : 0.383680E-01 + total : 0.116873E+02 + cputime/step: 0.153229E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.712302E-01 0.127197E-02 + dot products : 0.159119E+01 0.284141E-01 + geodesic : 0.156599E+01 0.279642E-01 + ffm_dgemm : 0.282851E+00 0.505091E-02 + fmf_dgemm : 0.119106E+01 0.212690E-01 + m_diagonalize : 0.287008E-01 0.512515E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197573E+00 0.352809E-02 + local pseudopotentials : 0.574112E-03 0.102520E-04 + non-local pseudopotentials : 0.209233E+01 0.373630E-01 + hartree potentials : 0.838208E-02 0.149680E-03 + ion-ion interaction : 0.887380E+00 0.158461E-01 + structure factors : 0.675395E-01 0.120606E-02 + phase factors : 0.638962E-04 0.114100E-05 + masking and packing : 0.252325E+00 0.450580E-02 + queue fft : 0.255339E+01 0.455963E-01 + queue fft (serial) : 0.141427E+01 0.252548E-01 + queue fft (message passing): 0.931468E+00 0.166334E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:21 2011 <<< + + -------- + Step 200 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95053392 5.50358871 3.04450478 + 2 Si 14.0000 4.34634568 6.31872430 6.56885926 + 3 Si 14.0000 1.96094619 9.99399809 3.33786367 + 4 Si 14.0000 3.33593340 1.82831492 6.27550037 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.19055378 9.13994416 8.72206624 + 7 Mg 12.0000 4.10632582 2.68236886 0.89129780 + 8 O 8.0000 0.10085814 8.29926057 1.64411746 + 9 O 8.0000 5.19602145 3.52305244 7.96924658 + 10 O 8.0000 3.44873984 7.26961741 3.44983937 + 11 O 8.0000 1.84813975 4.55269561 6.16352467 + 12 O 8.0000 0.52761310 5.82996305 9.54994571 + 13 O 8.0000 4.76926650 5.99234997 0.06341833 + 14 O 8.0000 1.25600174 2.13597347 2.34727683 + 15 O 8.0000 4.04087785 9.68633955 7.26608721 + 16 O 8.0000 4.58083857 11.32554060 3.58457678 + 17 O 8.0000 0.71604103 0.49677241 6.02878726 + 18 O 8.0000 0.09927345 7.70095438 5.62593530 + 19 O 8.0000 5.19760614 4.12135863 3.98742874 + 20 H 1.0000 5.56262259 9.28382486 4.86027552 + 21 H 1.0000 -0.26574300 2.53848815 4.75308852 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:21 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc2/talc2.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + reciprocal: b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > + lattice: a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1619 waves 1619 per task) + ewald summation: cut radius= 2.14 and 8 + madelung= 1.64287419 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2085088950E+03 -0.31156E-09 0.27603E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2085088950E+03 ( -0.99290E+01/ion) + total orbital energy: 0.2423047226E+02 ( 0.50480E+00/electron) + hartree energy : 0.4607790210E+02 ( 0.95996E+00/electron) + exc-corr energy : -0.5251022401E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2020452386E+03 ( -0.96212E+01/ion) + + kinetic (planewave) : 0.1474812775E+03 ( 0.30725E+01/electron) + V_local (planewave) : -0.1442471923E+03 ( -0.30051E+01/electron) + V_nl (planewave) : -0.3265419756E+01 ( -0.68030E-01/electron) + V_Coul (planewave) : 0.9215580420E+02 ( 0.19199E+01/electron) + V_xc. (planewave) : -0.6789399738E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8357047575E+00 + + orbital energies: + 0.7052726E+00 ( 19.192eV) + 0.6103113E+00 ( 16.608eV) + 0.5790237E+00 ( 15.756eV) + 0.5643152E+00 ( 15.356eV) + 0.5586101E+00 ( 15.201eV) + 0.5449992E+00 ( 14.830eV) + 0.5447217E+00 ( 14.823eV) + 0.5442671E+00 ( 14.810eV) + 0.5310468E+00 ( 14.451eV) + 0.5159579E+00 ( 14.040eV) + 0.5053623E+00 ( 13.752eV) + 0.4950669E+00 ( 13.472eV) + 0.4710837E+00 ( 12.819eV) + 0.4660177E+00 ( 12.681eV) + 0.4643494E+00 ( 12.636eV) + 0.4330701E+00 ( 11.785eV) + 0.4252727E+00 ( 11.572eV) + 0.4202199E+00 ( 11.435eV) + 0.4037983E+00 ( 10.988eV) + 0.3905677E+00 ( 10.628eV) + 0.3623148E+00 ( 9.859eV) + 0.3542288E+00 ( 9.639eV) + 0.3404548E+00 ( 9.264eV) + 0.3276392E+00 ( 8.916eV) + 0.3206684E+00 ( 8.726eV) + 0.3196338E+00 ( 8.698eV) + 0.3173883E+00 ( 8.637eV) + 0.3007312E+00 ( 8.183eV) + 0.2737438E+00 ( 7.449eV) + 0.2346738E+00 ( 6.386eV) + 0.2101854E+00 ( 5.719eV) + 0.2038409E+00 ( 5.547eV) + 0.1834670E+00 ( 4.992eV) + 0.1830556E+00 ( 4.981eV) + 0.1676666E+00 ( 4.562eV) + 0.1560375E+00 ( 4.246eV) + -0.5590829E-01 ( -1.521eV) + -0.9207088E-01 ( -2.505eV) + -0.1148754E+00 ( -3.126eV) + -0.1289813E+00 ( -3.510eV) + -0.1355735E+00 ( -3.689eV) + -0.1424186E+00 ( -3.875eV) + -0.1743019E+00 ( -4.743eV) + -0.2278762E+00 ( -6.201eV) + -0.2517258E+00 ( -6.850eV) + -0.2835969E+00 ( -7.717eV) + -0.3082822E+00 ( -8.389eV) + -0.3982167E+00 ( -10.836eV) + + Total PSPW energy : -0.2085088950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00071 -0.00036 0.00117 ) + 2 Si ( 0.00071 0.00036 -0.00117 ) + 3 Si ( 0.00079 -0.00007 -0.00006 ) + 4 Si ( -0.00079 0.00007 0.00006 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00003 0.00036 -0.00101 ) + 7 Mg ( -0.00003 -0.00036 0.00101 ) + 8 O ( -0.00197 0.00623 -0.00945 ) + 9 O ( 0.00197 -0.00623 0.00945 ) + 10 O ( 0.00390 -0.00326 0.00328 ) + 11 O ( -0.00390 0.00326 -0.00328 ) + 12 O ( -0.00051 -0.00923 0.01473 ) + 13 O ( 0.00051 0.00923 -0.01473 ) + 14 O ( -0.00056 0.00303 -0.00786 ) + 15 O ( 0.00056 -0.00303 0.00786 ) + 16 O ( 0.00254 0.00021 -0.00494 ) + 17 O ( -0.00254 -0.00021 0.00494 ) + 18 O ( -0.00257 0.00810 -0.01175 ) + 19 O ( 0.00257 -0.00810 0.01175 ) + 20 H ( -0.00008 -0.00088 0.00095 ) + 21 H ( 0.00008 0.00088 -0.00095 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.397315E-01 + |F|/nion = 0.189197E-02 + max|Fatom|= 0.173945E-01 ( 0.894eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc2/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00253 -0.00047 0.00046 ) + ( -0.00404 0.00044 -0.01535 ) + ( 0.00024 -0.01335 -0.00196 ) + =================================================== + |S| = 0.21002E-01 + pressure = -.135E-02 au + = -.398E+00 Mbar + = -.398E+02 GPa + = -.393E+06 atm + + + dE/da = -0.00262 + dE/db = 0.00044 + dE/dc = -0.00313 + dE/dalpha = 0.14782 + dE/dbeta = -0.00161 + dE/dgamma = 0.02688 + + + output psi filename:/scratch/talc2/talc2.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224576E+00 + main loop : 0.553548E+01 + epilogue : 0.375929E-01 + total : 0.579765E+01 + cputime/step: 0.138387E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339599E-01 0.848997E-02 + dot products : 0.331870E+00 0.829674E-01 + geodesic : 0.450900E-01 0.112725E-01 + ffm_dgemm : 0.133510E-01 0.333774E-02 + fmf_dgemm : 0.409889E-01 0.102472E-01 + m_diagonalize : 0.245905E-02 0.614762E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140910E-01 0.352275E-02 + local pseudopotentials : 0.429296E-02 0.107324E-02 + non-local pseudopotentials : 0.553290E+00 0.138322E+00 + hartree potentials : 0.651836E-03 0.162959E-03 + ion-ion interaction : 0.124345E+01 0.310863E+00 + structure factors : 0.307734E-01 0.769335E-02 + phase factors : 0.636578E-04 0.159144E-04 + masking and packing : 0.440612E-01 0.110153E-01 + queue fft : 0.179644E+00 0.449111E-01 + queue fft (serial) : 0.997016E-01 0.249254E-01 + queue fft (message passing): 0.648136E-01 0.162034E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:26 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 200 -208.50889504 -1.1D-07 0.14782 0.04902 0.00000 0.00000 12611.1 + ok ok --------------------------------------------------------------- @@ -253915,8 +270687,8 @@ Time spent doing total step Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 200 -208.50196971 -1.3D-03 0.27386 0.09137 0.00043 0.00327 10959.8 - ok +@ 200 -208.50889504 -1.1D-07 0.14782 0.04902 0.00000 0.00000 12611.1 + ok ok @@ -253927,45 +270699,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.85850925 5.54934337 2.99199719 - 2 Si 14.0000 4.20687726 6.49318998 6.57005526 - 3 Si 14.0000 1.81536298 9.89446510 3.60974436 - 4 Si 14.0000 3.25002353 2.14806825 5.95230809 + 1 Si 14.0000 0.95053392 5.50358871 3.04450478 + 2 Si 14.0000 4.34634568 6.31872430 6.56885926 + 3 Si 14.0000 1.96094619 9.99399809 3.33786367 + 4 Si 14.0000 3.33593340 1.82831492 6.27550037 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 1.08176958 9.43208711 8.81659758 - 7 Mg 12.0000 3.98361693 2.61044624 0.74545488 - 8 O 8.0000 0.08622645 8.39555811 1.61394093 - 9 O 8.0000 4.97916006 3.64697524 7.94811152 - 10 O 8.0000 3.46112521 7.26624636 3.31175318 - 11 O 8.0000 1.60426130 4.77628699 6.25029928 - 12 O 8.0000 0.28966532 6.06567086 9.47424090 - 13 O 8.0000 4.77572119 5.97686249 0.08781155 - 14 O 8.0000 1.20016307 2.33285628 2.42749372 - 15 O 8.0000 3.86522344 9.70967708 7.13455874 - 16 O 8.0000 4.42507115 11.40624625 3.42674898 - 17 O 8.0000 0.64031537 0.63628711 6.13530347 - 18 O 8.0000 0.02489923 7.89743299 5.52807577 - 19 O 8.0000 5.04048728 4.14510036 4.03397668 - 20 H 1.0000 5.32556880 9.45483686 4.83125769 - 21 H 1.0000 -0.26018229 2.58769649 4.73079477 + 6 Mg 12.0000 1.19055378 9.13994416 8.72206624 + 7 Mg 12.0000 4.10632582 2.68236886 0.89129780 + 8 O 8.0000 0.10085814 8.29926057 1.64411746 + 9 O 8.0000 5.19602145 3.52305244 7.96924658 + 10 O 8.0000 3.44873984 7.26961741 3.44983937 + 11 O 8.0000 1.84813975 4.55269561 6.16352467 + 12 O 8.0000 0.52761310 5.82996305 9.54994571 + 13 O 8.0000 4.76926650 5.99234997 0.06341833 + 14 O 8.0000 1.25600174 2.13597347 2.34727683 + 15 O 8.0000 4.04087785 9.68633955 7.26608721 + 16 O 8.0000 4.58083857 11.32554060 3.58457678 + 17 O 8.0000 0.71604103 0.49677241 6.02878726 + 18 O 8.0000 0.09927345 7.70095438 5.62593530 + 19 O 8.0000 5.19760614 4.12135863 3.98742874 + 20 H 1.0000 5.56262259 9.28382486 4.86027552 + 21 H 1.0000 -0.26574300 2.53848815 4.75308852 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.691 0.084 0.000 > - a2=< 0.000 11.031 0.000 > - a3=< -1.626 0.927 9.562 > - a= 6.692 b= 11.031 c= 9.743 - alpha= 84.541 beta= 99.536 gamma= 89.279 - omega= 705.8 + a1=< 6.724 0.153 0.000 > + a2=< 0.000 10.955 0.000 > + a3=< -1.427 0.715 9.613 > + a= 6.726 b= 10.955 c= 9.745 + alpha= 85.795 beta= 98.322 gamma= 88.696 + omega= 708.1 reciprocal lattice vectors in a.u. - b1=< 0.939 0.000 0.160 > - b2=< -0.007 0.570 -0.056 > - b3=< 0.000 0.000 0.657 > + b1=< 0.934 0.000 0.139 > + b2=< -0.013 0.574 -0.045 > + b3=< 0.000 0.000 0.654 > Atomic Mass ----------- @@ -253994,38 +270766,36 @@ Time spent doing total step ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 3 Si | 1 Si | 4.49191 | 4.49191 - 4 Si | 2 Si | 4.49191 | 4.49191 - 6 Mg | 2 Si | 4.84256 | 4.84256 - 7 Mg | 1 Si | 4.84256 | 4.84256 - 7 Mg | 5 Mg | 4.82072 | 4.82072 - 8 O | 1 Si | 3.25521 | 3.25521 - 8 O | 3 Si | 3.03642 | 3.03642 - 9 O | 2 Si | 3.25521 | 3.25521 - 9 O | 4 Si | 3.03642 | 3.03642 - 10 O | 1 Si | 3.13426 | 3.13426 - 10 O | 2 Si | 3.43079 | 3.43079 - 10 O | 3 Si | 3.11526 | 3.11526 - 11 O | 1 Si | 3.43079 | 3.43079 - 11 O | 2 Si | 3.13426 | 3.13426 - 11 O | 4 Si | 3.11526 | 3.11526 - 12 O | 6 Mg | 3.52032 | 3.52032 - 13 O | 7 Mg | 3.52032 | 3.52032 - 14 O | 1 Si | 3.28347 | 3.28347 - 14 O | 5 Mg | 3.57426 | 3.57426 - 14 O | 7 Mg | 3.26404 | 3.26404 - 15 O | 2 Si | 3.28347 | 3.28347 - 15 O | 6 Mg | 3.26404 | 3.26404 - 16 O | 3 Si | 3.02151 | 3.02151 - 17 O | 4 Si | 3.02151 | 3.02151 - 18 O | 1 Si | 3.55530 | 3.55530 - 18 O | 3 Si | 3.29756 | 3.29756 - 18 O | 6 Mg | 3.77975 | 3.77975 - 19 O | 2 Si | 3.55530 | 3.55530 - 19 O | 4 Si | 3.29756 | 3.29756 - 19 O | 7 Mg | 3.77975 | 3.77975 + 3 Si | 1 Si | 4.61202 | 4.61202 + 4 Si | 2 Si | 4.61202 | 4.61202 + 6 Mg | 2 Si | 4.74917 | 4.74917 + 7 Mg | 1 Si | 4.74917 | 4.74917 + 7 Mg | 5 Mg | 4.98512 | 4.98512 + 8 O | 1 Si | 3.24019 | 3.24019 + 8 O | 3 Si | 3.03329 | 3.03329 + 9 O | 2 Si | 3.24019 | 3.24019 + 9 O | 4 Si | 3.03329 | 3.03329 + 10 O | 1 Si | 3.08613 | 3.08613 + 10 O | 2 Si | 3.38204 | 3.38204 + 10 O | 3 Si | 3.10617 | 3.10617 + 11 O | 1 Si | 3.38204 | 3.38204 + 11 O | 2 Si | 3.08613 | 3.08613 + 11 O | 4 Si | 3.10617 | 3.10617 + 12 O | 6 Mg | 3.47575 | 3.47575 + 13 O | 7 Mg | 3.47575 | 3.47575 + 14 O | 1 Si | 3.45257 | 3.45257 + 14 O | 5 Mg | 3.41316 | 3.41316 + 14 O | 7 Mg | 3.24696 | 3.24696 + 15 O | 2 Si | 3.45257 | 3.45257 + 15 O | 6 Mg | 3.24696 | 3.24696 + 16 O | 3 Si | 2.94919 | 2.94919 + 17 O | 4 Si | 2.94919 | 2.94919 + 18 O | 1 Si | 3.49526 | 3.49526 + 18 O | 6 Mg | 3.58436 | 3.58436 + 19 O | 2 Si | 3.49526 | 3.49526 + 19 O | 7 Mg | 3.58436 | 3.58436 ------------------------------------------------------------------------------ - number of included internuclear distances: 30 + number of included internuclear distances: 28 ============================================================================== @@ -254035,105 +270805,93 @@ Time spent doing total step ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 3 Si | 1 Si | 7 Mg | 120.89 - 1 Si | 8 O | 3 Si | 91.05 - 1 Si | 10 O | 3 Si | 91.90 - 3 Si | 1 Si | 11 O | 92.35 - 3 Si | 1 Si | 14 O | 161.63 - 1 Si | 18 O | 3 Si | 81.82 - 7 Mg | 1 Si | 8 O | 119.17 - 7 Mg | 1 Si | 10 O | 81.02 - 7 Mg | 1 Si | 11 O | 99.41 - 1 Si | 14 O | 7 Mg | 95.39 - 7 Mg | 1 Si | 18 O | 152.01 - 8 O | 1 Si | 10 O | 76.19 - 8 O | 1 Si | 11 O | 130.59 - 8 O | 1 Si | 14 O | 143.94 - 8 O | 1 Si | 18 O | 70.66 - 10 O | 1 Si | 11 O | 81.14 - 10 O | 1 Si | 14 O | 117.89 - 10 O | 1 Si | 18 O | 76.12 - 11 O | 1 Si | 14 O | 85.41 - 11 O | 1 Si | 18 O | 61.47 - 14 O | 1 Si | 18 O | 142.56 - 4 Si | 2 Si | 6 Mg | 120.89 - 2 Si | 9 O | 4 Si | 91.05 - 4 Si | 2 Si | 10 O | 92.35 - 2 Si | 11 O | 4 Si | 91.90 - 4 Si | 2 Si | 15 O | 161.63 - 2 Si | 19 O | 4 Si | 81.82 - 6 Mg | 2 Si | 9 O | 119.17 - 6 Mg | 2 Si | 10 O | 99.41 - 6 Mg | 2 Si | 11 O | 81.02 - 2 Si | 15 O | 6 Mg | 95.39 - 6 Mg | 2 Si | 19 O | 152.01 - 9 O | 2 Si | 10 O | 130.59 - 9 O | 2 Si | 11 O | 76.19 - 9 O | 2 Si | 15 O | 143.94 - 9 O | 2 Si | 19 O | 70.66 - 10 O | 2 Si | 11 O | 81.14 - 10 O | 2 Si | 15 O | 85.41 - 10 O | 2 Si | 19 O | 61.47 - 11 O | 2 Si | 15 O | 117.89 - 11 O | 2 Si | 19 O | 76.12 - 15 O | 2 Si | 19 O | 142.56 - 3 Si | 8 O | 1 Si | 91.05 - 3 Si | 10 O | 1 Si | 91.90 - 1 Si | 3 Si | 16 O | 131.27 - 3 Si | 18 O | 1 Si | 81.82 - 8 O | 3 Si | 10 O | 79.72 - 8 O | 3 Si | 16 O | 134.35 - 8 O | 3 Si | 18 O | 76.95 - 10 O | 3 Si | 16 O | 87.71 - 10 O | 3 Si | 18 O | 80.30 - 16 O | 3 Si | 18 O | 143.82 - 4 Si | 9 O | 2 Si | 91.05 - 4 Si | 11 O | 2 Si | 91.90 - 2 Si | 4 Si | 17 O | 131.27 - 4 Si | 19 O | 2 Si | 81.82 - 9 O | 4 Si | 11 O | 79.72 - 9 O | 4 Si | 17 O | 134.35 - 9 O | 4 Si | 19 O | 76.95 - 11 O | 4 Si | 17 O | 87.71 - 11 O | 4 Si | 19 O | 80.30 - 17 O | 4 Si | 19 O | 143.82 - 5 Mg | 14 O | 7 Mg | 89.53 - 2 Si | 6 Mg | 12 O | 69.61 - 6 Mg | 15 O | 2 Si | 95.39 - 2 Si | 6 Mg | 18 O | 61.99 - 12 O | 6 Mg | 15 O | 111.68 - 12 O | 6 Mg | 18 O | 73.22 - 15 O | 6 Mg | 18 O | 79.90 - 1 Si | 7 Mg | 5 Mg | 82.36 - 1 Si | 7 Mg | 13 O | 69.61 - 7 Mg | 14 O | 1 Si | 95.39 - 1 Si | 7 Mg | 19 O | 61.99 - 5 Mg | 7 Mg | 13 O | 132.44 - 7 Mg | 14 O | 5 Mg | 89.53 - 5 Mg | 7 Mg | 19 O | 125.84 - 13 O | 7 Mg | 14 O | 111.68 - 13 O | 7 Mg | 19 O | 73.22 - 14 O | 7 Mg | 19 O | 79.90 - 1 Si | 8 O | 3 Si | 91.05 - 2 Si | 9 O | 4 Si | 91.05 - 1 Si | 10 O | 2 Si | 98.86 - 1 Si | 10 O | 3 Si | 91.90 - 2 Si | 10 O | 3 Si | 102.36 - 1 Si | 11 O | 2 Si | 98.86 - 1 Si | 11 O | 4 Si | 102.36 - 2 Si | 11 O | 4 Si | 91.90 - 1 Si | 14 O | 5 Mg | 136.15 - 1 Si | 14 O | 7 Mg | 95.39 - 5 Mg | 14 O | 7 Mg | 89.53 - 2 Si | 15 O | 6 Mg | 95.39 - 1 Si | 18 O | 3 Si | 81.82 - 1 Si | 18 O | 6 Mg | 145.41 - 3 Si | 18 O | 6 Mg | 96.22 - 2 Si | 19 O | 4 Si | 81.82 - 2 Si | 19 O | 7 Mg | 145.41 - 4 Si | 19 O | 7 Mg | 96.22 + 3 Si | 1 Si | 7 Mg | 117.49 + 1 Si | 8 O | 3 Si | 94.58 + 1 Si | 10 O | 3 Si | 96.28 + 3 Si | 1 Si | 11 O | 99.03 + 3 Si | 1 Si | 14 O | 160.58 + 3 Si | 1 Si | 18 O | 52.72 + 7 Mg | 1 Si | 8 O | 119.40 + 7 Mg | 1 Si | 10 O | 82.04 + 7 Mg | 1 Si | 11 O | 94.29 + 1 Si | 14 O | 7 Mg | 90.23 + 7 Mg | 1 Si | 18 O | 150.48 + 8 O | 1 Si | 10 O | 77.01 + 8 O | 1 Si | 11 O | 135.30 + 8 O | 1 Si | 14 O | 141.03 + 8 O | 1 Si | 18 O | 73.32 + 10 O | 1 Si | 11 O | 79.92 + 10 O | 1 Si | 14 O | 120.87 + 10 O | 1 Si | 18 O | 74.95 + 11 O | 1 Si | 14 O | 83.60 + 11 O | 1 Si | 18 O | 63.91 + 14 O | 1 Si | 18 O | 141.62 + 4 Si | 2 Si | 6 Mg | 117.49 + 2 Si | 9 O | 4 Si | 94.58 + 4 Si | 2 Si | 10 O | 99.03 + 2 Si | 11 O | 4 Si | 96.28 + 4 Si | 2 Si | 15 O | 160.58 + 4 Si | 2 Si | 19 O | 52.72 + 6 Mg | 2 Si | 9 O | 119.40 + 6 Mg | 2 Si | 10 O | 94.29 + 6 Mg | 2 Si | 11 O | 82.04 + 2 Si | 15 O | 6 Mg | 90.23 + 6 Mg | 2 Si | 19 O | 150.48 + 9 O | 2 Si | 10 O | 135.30 + 9 O | 2 Si | 11 O | 77.01 + 9 O | 2 Si | 15 O | 141.03 + 9 O | 2 Si | 19 O | 73.32 + 10 O | 2 Si | 11 O | 79.92 + 10 O | 2 Si | 15 O | 83.60 + 10 O | 2 Si | 19 O | 63.91 + 11 O | 2 Si | 15 O | 120.87 + 11 O | 2 Si | 19 O | 74.95 + 15 O | 2 Si | 19 O | 141.62 + 3 Si | 8 O | 1 Si | 94.58 + 3 Si | 10 O | 1 Si | 96.28 + 1 Si | 3 Si | 16 O | 129.76 + 8 O | 3 Si | 10 O | 79.85 + 8 O | 3 Si | 16 O | 147.54 + 10 O | 3 Si | 16 O | 88.14 + 4 Si | 9 O | 2 Si | 94.58 + 4 Si | 11 O | 2 Si | 96.28 + 2 Si | 4 Si | 17 O | 129.76 + 9 O | 4 Si | 11 O | 79.85 + 9 O | 4 Si | 17 O | 147.54 + 11 O | 4 Si | 17 O | 88.14 + 5 Mg | 14 O | 7 Mg | 96.89 + 2 Si | 6 Mg | 12 O | 70.67 + 6 Mg | 15 O | 2 Si | 90.23 + 2 Si | 6 Mg | 18 O | 64.67 + 12 O | 6 Mg | 15 O | 115.75 + 12 O | 6 Mg | 18 O | 76.43 + 15 O | 6 Mg | 18 O | 86.99 + 1 Si | 7 Mg | 5 Mg | 81.57 + 1 Si | 7 Mg | 13 O | 70.67 + 7 Mg | 14 O | 1 Si | 90.23 + 1 Si | 7 Mg | 19 O | 64.67 + 5 Mg | 7 Mg | 13 O | 128.82 + 7 Mg | 14 O | 5 Mg | 96.89 + 5 Mg | 7 Mg | 19 O | 128.41 + 13 O | 7 Mg | 14 O | 115.75 + 13 O | 7 Mg | 19 O | 76.43 + 14 O | 7 Mg | 19 O | 86.99 + 1 Si | 8 O | 3 Si | 94.58 + 2 Si | 9 O | 4 Si | 94.58 + 1 Si | 10 O | 2 Si | 100.08 + 1 Si | 10 O | 3 Si | 96.28 + 2 Si | 10 O | 3 Si | 114.01 + 1 Si | 11 O | 2 Si | 100.08 + 1 Si | 11 O | 4 Si | 114.01 + 2 Si | 11 O | 4 Si | 96.28 + 1 Si | 14 O | 5 Mg | 135.79 + 1 Si | 14 O | 7 Mg | 90.23 + 5 Mg | 14 O | 7 Mg | 96.89 + 2 Si | 15 O | 6 Mg | 90.23 + 1 Si | 18 O | 6 Mg | 144.71 + 2 Si | 19 O | 7 Mg | 144.71 ------------------------------------------------------------------------------ - number of included internuclear angles: 97 + number of included internuclear angles: 85 ============================================================================== @@ -254143,7 +270901,7 @@ Time spent doing total step ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : - 60: task pspw optimize + 59: task pspw optimize ------------------------------------------------------------------------ ------------------------------------------------------------------------ This type of error is most commonly associated with calculations not reaching @@ -254156,4 +270914,4 @@ Time spent doing total step For further details see manual section: 0:0:pspw optimize failed:: 0 -(rank:0 hostname:cu1n72 pid:3681):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 +(rank:0 hostname:cu1n20 pid:676):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 diff --git a/QA/tests/talc/talc3.out b/QA/tests/talc/talc3.out index 388736b5d5..8ab21c7470 100644 --- a/QA/tests/talc/talc3.out +++ b/QA/tests/talc/talc3.out @@ -42,7 +42,6 @@ nwpw energy_cutoff: 21.0d0 wavefunction_cutoff: 21.0d0 ewald_ncut: 8 - mulliken lcao #old default end set nwpw:lcao_iterations 20 @@ -105,11 +104,11 @@ task pspw optimize Job information --------------- - hostname = cu1n72 + hostname = cu1n20 program = /scratch/nwchem - date = Fri Apr 1 08:50:40 2011 + date = Thu Apr 7 07:08:15 2011 - compiled = Fri_Apr_01_08:47:26_2011 + compiled = Thu_Apr_07_07:00:08_2011 source = /home/d3p852/nwchem-6.0 nwchem branch = Development input = talc3.nw @@ -117,7 +116,7 @@ task pspw optimize data base = /scratch/talc3/talc3.db status = startup nproc = 1 - time left = 43742s + time left = 17699s @@ -1125,42 +1124,50 @@ task pspw optimize * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:50:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:08:15 2011 <<< ================ input data ======================== - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for Si Generated formatted_filename: /scratch/talc3/Si.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for Mg Generated formatted_filename: /scratch/talc3/Mg.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for O Generated formatted_filename: /scratch/talc3/O.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generating 1d pseudopotential for H Generated formatted_filename: /scratch/talc3/H.vpp - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc3/Si.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc3/Mg.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc3/O.aorb - library name resolved from: compiled reference - NWCHEM_NWPW_LIBRARY set to: + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> Generated formatted atomic orbitals, filename: /scratch/talc3/H.aorb @@ -1253,7 +1260,7 @@ task pspw optimize ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:51:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:08:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 15 steepest descent iterations performed @@ -1281,7 +1288,7 @@ task pspw optimize 170 -0.1772174473E+03 -0.83998E-09 0.23129E-08 180 -0.1772174473E+03 -0.74952E-09 0.38296E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:51:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:09:34 2011 <<< == Summary Of Results == @@ -1456,44 +1463,44 @@ Translation force removed: ( -0.00001 -0.00001 0.00000) == Timing == cputime in seconds - prologue : 0.344660E+02 - main loop : 0.445405E+02 - epilogue : 0.265369E-01 - total : 0.790330E+02 - cputime/step: 0.981069E-01 ( 454 evalulations, 171 linesearches) + prologue : 0.341232E+02 + main loop : 0.471177E+02 + epilogue : 0.269389E-01 + total : 0.812678E+02 + cputime/step: 0.103783E+00 ( 454 evalulations, 171 linesearches) Time spent doing total step - FFTs : 0.184467E+01 0.406316E-02 - dot products : 0.831601E+01 0.183172E-01 - geodesic : 0.851207E+01 0.187491E-01 - ffm_dgemm : 0.183591E+01 0.404385E-02 - fmf_dgemm : 0.575539E+01 0.126771E-01 - m_diagonalize : 0.189549E+00 0.417510E-03 + FFTs : 0.182847E+01 0.402747E-02 + dot products : 0.936910E+01 0.206368E-01 + geodesic : 0.879434E+01 0.193708E-01 + ffm_dgemm : 0.181881E+01 0.400620E-02 + fmf_dgemm : 0.586313E+01 0.129144E-01 + m_diagonalize : 0.195674E+00 0.431000E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.917521E+00 0.202097E-02 - local pseudopotentials : 0.361919E-02 0.797179E-05 - non-local pseudopotentials : 0.948887E+01 0.209006E-01 - hartree potentials : 0.453622E-01 0.999168E-04 - ion-ion interaction : 0.654804E+01 0.144230E-01 - structure factors : 0.110732E+02 0.243902E-01 - phase factors : 0.789165E-04 0.173825E-06 - masking and packing : 0.104503E+02 0.230184E-01 - queue fft : 0.116084E+02 0.255691E-01 - queue fft (serial) : 0.608536E+01 0.134039E-01 - queue fft (message passing): 0.430303E+01 0.947804E-02 + exchange correlation : 0.907388E+00 0.199865E-02 + local pseudopotentials : 0.377584E-02 0.831682E-05 + non-local pseudopotentials : 0.113128E+02 0.249181E-01 + hartree potentials : 0.534170E-01 0.117659E-03 + ion-ion interaction : 0.651897E+01 0.143590E-01 + structure factors : 0.110250E+02 0.242842E-01 + phase factors : 0.817776E-04 0.180127E-06 + masking and packing : 0.103372E+02 0.227691E-01 + queue fft : 0.113497E+02 0.249993E-01 + queue fft (serial) : 0.588666E+01 0.129662E-01 + queue fft (message passing): 0.417888E+01 0.920459E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:51:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:09:37 2011 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -177.21744732 0.0D+00 51.27073 20.04890 0.00000 0.00000 79.1 +@ 0 -177.21744732 0.0D+00 51.27073 20.04890 0.00000 0.00000 81.3 Restricting large step in mode 7 eval= 1.1D+01 step= 3.9D-01 new= 3.0D-01 @@ -1517,7 +1524,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:51:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:09:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -1630,7 +1637,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:09:38 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1866441656E+03 -0.76419E-02 0.21939E+01 @@ -1643,7 +1650,7 @@ Time spent doing total step 70 -0.1866647956E+03 -0.20121E-08 0.74882E-08 80 -0.1866647956E+03 -0.92737E-09 0.95075E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:09:55 2011 <<< == Summary Of Results == @@ -1749,40 +1756,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.177028E+01 - main loop : 0.165713E+02 - epilogue : 0.252292E-01 - total : 0.183668E+02 - cputime/step: 0.952376E-01 ( 174 evalulations, 73 linesearches) + prologue : 0.175802E+01 + main loop : 0.166413E+02 + epilogue : 0.260601E-01 + total : 0.184253E+02 + cputime/step: 0.956395E-01 ( 174 evalulations, 73 linesearches) Time spent doing total step - FFTs : 0.137731E+00 0.791559E-03 - dot products : 0.308162E+01 0.177104E-01 - geodesic : 0.350347E+01 0.201349E-01 - ffm_dgemm : 0.645828E+00 0.371166E-02 - fmf_dgemm : 0.230097E+01 0.132240E-01 - m_diagonalize : 0.814183E-01 0.467921E-03 + FFTs : 0.136341E+00 0.783570E-03 + dot products : 0.317324E+01 0.182370E-01 + geodesic : 0.346033E+01 0.198869E-01 + ffm_dgemm : 0.619285E+00 0.355911E-02 + fmf_dgemm : 0.223826E+01 0.128635E-01 + m_diagonalize : 0.804703E-01 0.462473E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335418E+00 0.192769E-02 - local pseudopotentials : 0.432014E-03 0.248284E-05 - non-local pseudopotentials : 0.357492E+01 0.205455E-01 - hartree potentials : 0.189869E-01 0.109120E-03 - ion-ion interaction : 0.236285E+01 0.135796E-01 - structure factors : 0.123330E+00 0.708791E-03 - phase factors : 0.541210E-04 0.311040E-06 - masking and packing : 0.498808E+00 0.286671E-02 - queue fft : 0.446383E+01 0.256542E-01 - queue fft (serial) : 0.231904E+01 0.133278E-01 - queue fft (message passing): 0.169275E+01 0.972846E-02 + exchange correlation : 0.331886E+00 0.190739E-02 + local pseudopotentials : 0.418186E-03 0.240337E-05 + non-local pseudopotentials : 0.374697E+01 0.215343E-01 + hartree potentials : 0.207603E-01 0.119312E-03 + ion-ion interaction : 0.234309E+01 0.134661E-01 + structure factors : 0.126721E+00 0.728282E-03 + phase factors : 0.538826E-04 0.309670E-06 + masking and packing : 0.446190E+00 0.256431E-02 + queue fft : 0.431715E+01 0.248112E-01 + queue fft (serial) : 0.224670E+01 0.129121E-01 + queue fft (message passing): 0.159601E+01 0.917248E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:09:55 2011 <<< Line search: step= 0.12 grad=-1.2D+02 hess= 3.4D+02 energy= -186.664796 mode=downhill new step= 0.18 predicted energy= -187.897628 @@ -1801,7 +1808,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:09:55 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -1914,7 +1921,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:09:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1895293705E+03 -0.27942E-02 0.59954E+00 @@ -1927,7 +1934,7 @@ Time spent doing total step 70 -0.1895371556E+03 -0.18364E-08 0.56736E-08 80 -0.1895371556E+03 -0.60696E-09 0.92262E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:36 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:14 2011 <<< == Summary Of Results == @@ -2033,40 +2040,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.177134E+01 - main loop : 0.167999E+02 - epilogue : 0.267031E-01 - total : 0.185979E+02 - cputime/step: 0.965511E-01 ( 174 evalulations, 73 linesearches) + prologue : 0.175817E+01 + main loop : 0.168493E+02 + epilogue : 0.265610E-01 + total : 0.186340E+02 + cputime/step: 0.968351E-01 ( 174 evalulations, 73 linesearches) Time spent doing total step - FFTs : 0.134459E+00 0.772753E-03 - dot products : 0.314352E+01 0.180662E-01 - geodesic : 0.351408E+01 0.201959E-01 - ffm_dgemm : 0.648001E+00 0.372414E-02 - fmf_dgemm : 0.234094E+01 0.134537E-01 - m_diagonalize : 0.817409E-01 0.469775E-03 + FFTs : 0.137088E+00 0.787860E-03 + dot products : 0.319881E+01 0.183839E-01 + geodesic : 0.351458E+01 0.201987E-01 + ffm_dgemm : 0.626614E+00 0.360123E-02 + fmf_dgemm : 0.230992E+01 0.132754E-01 + m_diagonalize : 0.821416E-01 0.472078E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335420E+00 0.192770E-02 - local pseudopotentials : 0.488043E-03 0.280484E-05 - non-local pseudopotentials : 0.375917E+01 0.216044E-01 - hartree potentials : 0.197783E-01 0.113668E-03 - ion-ion interaction : 0.236363E+01 0.135841E-01 - structure factors : 0.125170E+00 0.719371E-03 + exchange correlation : 0.331654E+00 0.190606E-02 + local pseudopotentials : 0.428915E-03 0.246503E-05 + non-local pseudopotentials : 0.388510E+01 0.223282E-01 + hartree potentials : 0.211136E-01 0.121343E-03 + ion-ion interaction : 0.234343E+01 0.134680E-01 + structure factors : 0.129866E+00 0.746356E-03 phase factors : 0.529289E-04 0.304189E-06 - masking and packing : 0.486518E+00 0.279608E-02 - queue fft : 0.441927E+01 0.253981E-01 - queue fft (serial) : 0.232164E+01 0.133428E-01 - queue fft (message passing): 0.164333E+01 0.944443E-02 + masking and packing : 0.445085E+00 0.255796E-02 + queue fft : 0.429752E+01 0.246984E-01 + queue fft (serial) : 0.225302E+01 0.129484E-01 + queue fft (message passing): 0.157257E+01 0.903779E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:36 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:14 2011 <<< -------- Step 1 @@ -2157,7 +2164,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:36 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:14 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -2245,12 +2252,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:36 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1895371556E+03 -0.38382E-09 0.82453E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:52:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:15 2011 <<< == Summary Of Results == @@ -2433,44 +2440,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.215426E+00 - main loop : 0.372692E+01 - epilogue : 0.249560E-01 - total : 0.396730E+01 - cputime/step: 0.931731E+00 ( 4 evalulations, 1 linesearches) + prologue : 0.215363E+00 + main loop : 0.368912E+01 + epilogue : 0.265341E-01 + total : 0.393102E+01 + cputime/step: 0.922279E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.215304E-01 0.538260E-02 - dot products : 0.218958E+00 0.547395E-01 - geodesic : 0.289240E-01 0.723100E-02 - ffm_dgemm : 0.894666E-02 0.223666E-02 - fmf_dgemm : 0.256958E-01 0.642395E-02 - m_diagonalize : 0.232697E-02 0.581741E-03 + FFTs : 0.214732E-01 0.536829E-02 + dot products : 0.212389E+00 0.530972E-01 + geodesic : 0.303612E-01 0.759029E-02 + ffm_dgemm : 0.850511E-02 0.212628E-02 + fmf_dgemm : 0.268478E-01 0.671196E-02 + m_diagonalize : 0.234389E-02 0.585973E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.768113E-02 0.192028E-02 - local pseudopotentials : 0.348115E-02 0.870287E-03 - non-local pseudopotentials : 0.365235E+00 0.913087E-01 - hartree potentials : 0.531912E-03 0.132978E-03 - ion-ion interaction : 0.123257E+01 0.308141E+00 - structure factors : 0.215244E-01 0.538111E-02 - phase factors : 0.529289E-04 0.132322E-04 - masking and packing : 0.335844E-01 0.839609E-02 - queue fft : 0.100937E+00 0.252342E-01 - queue fft (serial) : 0.530286E-01 0.132571E-01 - queue fft (message passing): 0.375447E-01 0.938618E-02 + exchange correlation : 0.765491E-02 0.191373E-02 + local pseudopotentials : 0.339293E-02 0.848234E-03 + non-local pseudopotentials : 0.356661E+00 0.891652E-01 + hartree potentials : 0.547886E-03 0.136971E-03 + ion-ion interaction : 0.122446E+01 0.306115E+00 + structure factors : 0.214195E-01 0.535488E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.348799E-01 0.871998E-02 + queue fft : 0.992117E-01 0.248029E-01 + queue fft (serial) : 0.520754E-01 0.130188E-01 + queue fft (message passing): 0.357597E-01 0.893992E-02 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:52:40 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:18 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -189.53715560 -1.2D+01 28.00915 9.09259 0.01992 0.06436 120.1 +@ 1 -189.53715560 -1.2D+01 28.00915 9.09259 0.01992 0.06436 122.4 Restricting large step in mode 7 eval= 1.1D+01 step= 3.1D-01 new= 3.0D-01 @@ -2491,7 +2498,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:52:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:18 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -2666,7 +2673,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:52:42 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1938163531E+03 -0.62146E-02 0.17544E+01 @@ -2680,7 +2687,7 @@ Time spent doing total step 80 -0.1938316449E+03 -0.60709E-08 0.15070E-07 90 -0.1938316449E+03 -0.74751E-09 0.79488E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:53:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:10:42 2011 <<< == Summary Of Results == @@ -2786,40 +2793,40 @@ mu = ( 0.0000, -0.0001, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.209141E+01 - main loop : 0.214878E+02 - epilogue : 0.277970E-01 - total : 0.236070E+02 - cputime/step: 0.104310E+00 ( 206 evalulations, 88 linesearches) + prologue : 0.207667E+01 + main loop : 0.227562E+02 + epilogue : 0.280209E-01 + total : 0.248609E+02 + cputime/step: 0.110467E+00 ( 206 evalulations, 88 linesearches) Time spent doing total step - FFTs : 0.183108E+00 0.888872E-03 - dot products : 0.389015E+01 0.188842E-01 - geodesic : 0.460035E+01 0.223318E-01 - ffm_dgemm : 0.776620E+00 0.377000E-02 - fmf_dgemm : 0.286049E+01 0.138859E-01 - m_diagonalize : 0.968370E-01 0.470083E-03 + FFTs : 0.186980E+00 0.907670E-03 + dot products : 0.431776E+01 0.209600E-01 + geodesic : 0.475785E+01 0.230964E-01 + ffm_dgemm : 0.764205E+00 0.370974E-02 + fmf_dgemm : 0.295111E+01 0.143258E-01 + m_diagonalize : 0.983660E-01 0.477505E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.475392E+00 0.230773E-02 - local pseudopotentials : 0.441790E-03 0.214461E-05 - non-local pseudopotentials : 0.437946E+01 0.212595E-01 - hartree potentials : 0.238457E-01 0.115756E-03 - ion-ion interaction : 0.264579E+01 0.128437E-01 - structure factors : 0.146250E+00 0.709952E-03 - phase factors : 0.519753E-04 0.252307E-06 - masking and packing : 0.645874E+00 0.313531E-02 - queue fft : 0.635949E+01 0.308713E-01 - queue fft (serial) : 0.339576E+01 0.164843E-01 - queue fft (message passing): 0.237552E+01 0.115317E-01 + exchange correlation : 0.470534E+00 0.228415E-02 + local pseudopotentials : 0.435114E-03 0.211220E-05 + non-local pseudopotentials : 0.514534E+01 0.249774E-01 + hartree potentials : 0.276344E-01 0.134147E-03 + ion-ion interaction : 0.263647E+01 0.127984E-01 + structure factors : 0.165981E+00 0.805732E-03 + phase factors : 0.641346E-04 0.311333E-06 + masking and packing : 0.595307E+00 0.288984E-02 + queue fft : 0.639057E+01 0.310222E-01 + queue fft (serial) : 0.333148E+01 0.161722E-01 + queue fft (message passing): 0.241503E+01 0.117234E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:53:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:10:43 2011 <<< Line search: step= 0.15 grad=-3.5D+01 hess= 3.6D+01 energy= -193.831645 mode=downhill new step= 0.48 predicted energy= -197.784415 @@ -2838,7 +2845,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:53:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:10:43 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -2951,7 +2958,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:53:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:10:45 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1981083186E+03 -0.38319E-01 0.70413E+01 @@ -3018,7 +3025,7 @@ Time spent doing total step 420 -0.1983259617E+03 -0.19914E-08 0.72466E-08 430 -0.1983259617E+03 -0.85610E-09 0.85294E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:12:41 2011 <<< == Summary Of Results == @@ -3124,40 +3131,40 @@ mu = ( 0.0000, 0.0001, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.208171E+01 - main loop : 0.116584E+03 - epilogue : 0.278800E-01 - total : 0.118693E+03 - cputime/step: 0.100503E+00 ( 1160 evalulations, 422 linesearches) + prologue : 0.205701E+01 + main loop : 0.116958E+03 + epilogue : 0.306060E-01 + total : 0.119045E+03 + cputime/step: 0.100825E+00 ( 1160 evalulations, 422 linesearches) Time spent doing total step - FFTs : 0.102802E+01 0.886228E-03 - dot products : 0.227967E+02 0.196523E-01 - geodesic : 0.216838E+02 0.186929E-01 - ffm_dgemm : 0.515055E+01 0.444013E-02 - fmf_dgemm : 0.142589E+02 0.122922E-01 - m_diagonalize : 0.462406E+00 0.398626E-03 + FFTs : 0.103283E+01 0.890372E-03 + dot products : 0.229669E+02 0.197991E-01 + geodesic : 0.218547E+02 0.188402E-01 + ffm_dgemm : 0.502581E+01 0.433259E-02 + fmf_dgemm : 0.143195E+02 0.123444E-01 + m_diagonalize : 0.462907E+00 0.399058E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.267698E+01 0.230774E-02 - local pseudopotentials : 0.483990E-03 0.417233E-06 - non-local pseudopotentials : 0.262406E+02 0.226212E-01 - hartree potentials : 0.123660E+00 0.106603E-03 - ion-ion interaction : 0.126996E+02 0.109479E-01 - structure factors : 0.795180E+00 0.685500E-03 - phase factors : 0.550747E-04 0.474782E-07 - masking and packing : 0.350347E+01 0.302023E-02 - queue fft : 0.352776E+02 0.304117E-01 - queue fft (serial) : 0.191137E+02 0.164773E-01 - queue fft (message passing): 0.129308E+02 0.111472E-01 + exchange correlation : 0.265107E+01 0.228540E-02 + local pseudopotentials : 0.410795E-03 0.354134E-06 + non-local pseudopotentials : 0.266865E+02 0.230056E-01 + hartree potentials : 0.128752E+00 0.110993E-03 + ion-ion interaction : 0.126035E+02 0.108651E-01 + structure factors : 0.806989E+00 0.695680E-03 + phase factors : 0.567436E-04 0.489169E-07 + masking and packing : 0.324519E+01 0.279758E-02 + queue fft : 0.346684E+02 0.298865E-01 + queue fft (serial) : 0.186887E+02 0.161110E-01 + queue fft (message passing): 0.126091E+02 0.108699E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:02 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:12:42 2011 <<< -------- Step 2 @@ -3248,7 +3255,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:02 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:12:42 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -3336,12 +3343,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:12:42 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1983259617E+03 -0.38621E-09 0.76766E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:12:43 2011 <<< == Summary Of Results == @@ -3524,44 +3531,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.214945E+00 - main loop : 0.409360E+01 - epilogue : 0.280142E-01 - total : 0.433656E+01 - cputime/step: 0.102340E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.217151E+00 + main loop : 0.410996E+01 + epilogue : 0.289071E-01 + total : 0.435602E+01 + cputime/step: 0.102749E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.247607E-01 0.619018E-02 - dot products : 0.222668E+00 0.556670E-01 - geodesic : 0.299504E-01 0.748760E-02 - ffm_dgemm : 0.893497E-02 0.223374E-02 - fmf_dgemm : 0.266914E-01 0.667286E-02 - m_diagonalize : 0.226593E-02 0.566483E-03 + FFTs : 0.246346E-01 0.615865E-02 + dot products : 0.229866E+00 0.574665E-01 + geodesic : 0.314982E-01 0.787455E-02 + ffm_dgemm : 0.900817E-02 0.225204E-02 + fmf_dgemm : 0.278227E-01 0.695568E-02 + m_diagonalize : 0.233293E-02 0.583231E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.916839E-02 0.229210E-02 - local pseudopotentials : 0.350904E-02 0.877261E-03 - non-local pseudopotentials : 0.376404E+00 0.941010E-01 - hartree potentials : 0.552893E-03 0.138223E-03 - ion-ion interaction : 0.122285E+01 0.305712E+00 - structure factors : 0.228455E-01 0.571138E-02 - phase factors : 0.550747E-04 0.137687E-04 - masking and packing : 0.354099E-01 0.885248E-02 - queue fft : 0.121274E+00 0.303186E-01 - queue fft (serial) : 0.651989E-01 0.162997E-01 - queue fft (message passing): 0.444291E-01 0.111073E-01 + exchange correlation : 0.912786E-02 0.228196E-02 + local pseudopotentials : 0.378609E-02 0.946522E-03 + non-local pseudopotentials : 0.388113E+00 0.970283E-01 + hartree potentials : 0.576973E-03 0.144243E-03 + ion-ion interaction : 0.122598E+01 0.306495E+00 + structure factors : 0.227804E-01 0.569510E-02 + phase factors : 0.560284E-04 0.140071E-04 + masking and packing : 0.361383E-01 0.903457E-02 + queue fft : 0.122622E+00 0.306555E-01 + queue fft (serial) : 0.650337E-01 0.162584E-01 + queue fft (message passing): 0.451765E-01 0.112941E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:12:46 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -198.32596166 -8.8D+00 11.04867 3.33565 0.04015 0.14614 266.7 +@ 2 -198.32596166 -8.8D+00 11.04867 3.33565 0.04015 0.14614 270.6 Restricting overall step due to large component. alpha= 0.23 @@ -3580,7 +3587,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:12:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -3693,7 +3700,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:12:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.1996703141E+03 -0.40558E-02 0.70872E+00 @@ -3708,7 +3715,7 @@ Time spent doing total step 90 -0.1996827003E+03 -0.17282E-08 0.29175E-08 100 -0.1996827003E+03 -0.83789E-09 0.72564E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:55:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:12 2011 <<< == Summary Of Results == @@ -3814,40 +3821,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.206871E+01 - main loop : 0.241187E+02 - epilogue : 0.272501E-01 - total : 0.262147E+02 - cputime/step: 0.110131E+00 ( 219 evalulations, 93 linesearches) + prologue : 0.205965E+01 + main loop : 0.238736E+02 + epilogue : 0.292249E-01 + total : 0.259625E+02 + cputime/step: 0.109012E+00 ( 219 evalulations, 93 linesearches) Time spent doing total step - FFTs : 0.197428E+00 0.901495E-03 - dot products : 0.454495E+01 0.207532E-01 - geodesic : 0.534965E+01 0.244276E-01 - ffm_dgemm : 0.866707E+00 0.395757E-02 - fmf_dgemm : 0.328429E+01 0.149967E-01 - m_diagonalize : 0.102715E+00 0.469017E-03 + FFTs : 0.196834E+00 0.898784E-03 + dot products : 0.450907E+01 0.205894E-01 + geodesic : 0.527401E+01 0.240822E-01 + ffm_dgemm : 0.833696E+00 0.380683E-02 + fmf_dgemm : 0.320798E+01 0.146483E-01 + m_diagonalize : 0.101740E+00 0.464567E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.506033E+00 0.231065E-02 - local pseudopotentials : 0.462055E-03 0.210984E-05 - non-local pseudopotentials : 0.517570E+01 0.236334E-01 - hartree potentials : 0.261903E-01 0.119590E-03 - ion-ion interaction : 0.295518E+01 0.134940E-01 - structure factors : 0.167800E+00 0.766210E-03 - phase factors : 0.581741E-04 0.265635E-06 - masking and packing : 0.693793E+00 0.316801E-02 - queue fft : 0.681377E+01 0.311131E-01 - queue fft (serial) : 0.364984E+01 0.166659E-01 - queue fft (message passing): 0.254155E+01 0.116052E-01 + exchange correlation : 0.500115E+00 0.228363E-02 + local pseudopotentials : 0.436068E-03 0.199118E-05 + non-local pseudopotentials : 0.518859E+01 0.236922E-01 + hartree potentials : 0.263970E-01 0.120534E-03 + ion-ion interaction : 0.293380E+01 0.133964E-01 + structure factors : 0.168930E+00 0.771371E-03 + phase factors : 0.650883E-04 0.297207E-06 + masking and packing : 0.634771E+00 0.289850E-02 + queue fft : 0.661109E+01 0.301876E-01 + queue fft (serial) : 0.354598E+01 0.161917E-01 + queue fft (message passing): 0.243014E+01 0.110965E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:55:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:12 2011 <<< Line search: step= 0.23 grad=-6.2D+00 hess= 1.5D+00 energy= -199.682700 mode=restrict new step= 0.94 predicted energy= -202.736682 @@ -3866,7 +3873,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:55:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -4041,7 +4048,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:55:36 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2022798988E+03 -0.47649E-01 0.48321E+01 @@ -4056,7 +4063,7 @@ Time spent doing total step 90 -0.2024215357E+03 -0.35422E-08 0.16255E-07 100 -0.2024215357E+03 -0.95164E-09 0.72847E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:56:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:49 2011 <<< == Summary Of Results == @@ -4162,40 +4169,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.280645E+01 - main loop : 0.337202E+02 - epilogue : 0.316548E-01 - total : 0.365583E+02 - cputime/step: 0.147250E+00 ( 229 evalulations, 96 linesearches) + prologue : 0.275925E+01 + main loop : 0.339330E+02 + epilogue : 0.359619E-01 + total : 0.367282E+02 + cputime/step: 0.148179E+00 ( 229 evalulations, 96 linesearches) Time spent doing total step - FFTs : 0.359645E+00 0.157050E-02 - dot products : 0.528154E+01 0.230635E-01 - geodesic : 0.587854E+01 0.256705E-01 - ffm_dgemm : 0.945247E+00 0.412772E-02 - fmf_dgemm : 0.353447E+01 0.154344E-01 - m_diagonalize : 0.107998E+00 0.471607E-03 + FFTs : 0.359790E+00 0.157113E-02 + dot products : 0.528177E+01 0.230645E-01 + geodesic : 0.590609E+01 0.257908E-01 + ffm_dgemm : 0.932721E+00 0.407302E-02 + fmf_dgemm : 0.352541E+01 0.153948E-01 + m_diagonalize : 0.108609E+00 0.474275E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.721910E+00 0.315244E-02 - local pseudopotentials : 0.538111E-03 0.234983E-05 - non-local pseudopotentials : 0.592829E+01 0.258877E-01 - hartree potentials : 0.275226E-01 0.120186E-03 - ion-ion interaction : 0.294550E+01 0.128625E-01 - structure factors : 0.183267E+00 0.800293E-03 - phase factors : 0.541210E-04 0.236336E-06 - masking and packing : 0.897671E+00 0.391996E-02 - queue fft : 0.140686E+02 0.614351E-01 - queue fft (serial) : 0.100892E+02 0.440576E-01 - queue fft (message passing): 0.322939E+01 0.141021E-01 + exchange correlation : 0.717241E+00 0.313205E-02 + local pseudopotentials : 0.459909E-03 0.200834E-05 + non-local pseudopotentials : 0.600770E+01 0.262345E-01 + hartree potentials : 0.296001E-01 0.129258E-03 + ion-ion interaction : 0.293788E+01 0.128292E-01 + structure factors : 0.186561E+00 0.814675E-03 + phase factors : 0.569820E-04 0.248830E-06 + masking and packing : 0.864353E+00 0.377447E-02 + queue fft : 0.140626E+02 0.614089E-01 + queue fft (serial) : 0.100784E+02 0.440105E-01 + queue fft (message passing): 0.320064E+01 0.139766E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:56:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:49 2011 <<< -------- Step 3 @@ -4286,7 +4293,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:56:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:49 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -4374,12 +4381,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:56:10 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2024215357E+03 -0.21773E-09 0.54782E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:56:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:13:50 2011 <<< == Summary Of Results == @@ -4562,44 +4569,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.218303E+00 - main loop : 0.511260E+01 - epilogue : 0.329230E-01 - total : 0.536382E+01 - cputime/step: 0.127815E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.220274E+00 + main loop : 0.506673E+01 + epilogue : 0.343511E-01 + total : 0.532136E+01 + cputime/step: 0.126668E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.441399E-01 0.110350E-01 - dot products : 0.264044E+00 0.660111E-01 - geodesic : 0.606768E-01 0.151692E-01 - ffm_dgemm : 0.100830E-01 0.252074E-02 - fmf_dgemm : 0.305049E-01 0.762624E-02 - m_diagonalize : 0.233698E-02 0.584245E-03 + FFTs : 0.436265E-01 0.109066E-01 + dot products : 0.249098E+00 0.622744E-01 + geodesic : 0.574031E-01 0.143508E-01 + ffm_dgemm : 0.945926E-02 0.236481E-02 + fmf_dgemm : 0.282941E-01 0.707352E-02 + m_diagonalize : 0.229597E-02 0.573993E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125418E-01 0.313544E-02 - local pseudopotentials : 0.359535E-02 0.898838E-03 - non-local pseudopotentials : 0.420342E+00 0.105086E+00 - hartree potentials : 0.519514E-03 0.129879E-03 - ion-ion interaction : 0.122679E+01 0.306697E+00 - structure factors : 0.247104E-01 0.617760E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.400748E-01 0.100187E-01 - queue fft : 0.243475E+00 0.608687E-01 - queue fft (serial) : 0.174709E+00 0.436772E-01 - queue fft (message passing): 0.553937E-01 0.138484E-01 + exchange correlation : 0.125408E-01 0.313520E-02 + local pseudopotentials : 0.375009E-02 0.937521E-03 + non-local pseudopotentials : 0.388426E+00 0.971064E-01 + hartree potentials : 0.530005E-03 0.132501E-03 + ion-ion interaction : 0.123023E+01 0.307557E+00 + structure factors : 0.240214E-01 0.600535E-02 + phase factors : 0.579357E-04 0.144839E-04 + masking and packing : 0.399253E-01 0.998133E-02 + queue fft : 0.239336E+00 0.598341E-01 + queue fft (serial) : 0.175166E+00 0.437916E-01 + queue fft (message passing): 0.509202E-01 0.127301E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:56:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:13:54 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -202.42153575 -4.1D+00 5.29412 1.92872 0.04784 0.27421 334.9 +@ 3 -202.42153575 -4.1D+00 5.29412 1.92872 0.04784 0.27421 338.7 Restricting overall step due to large component. alpha= 0.38 @@ -4618,7 +4625,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:56:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:13:54 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -4731,7 +4738,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:56:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:13:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2032364838E+03 -0.35074E-02 0.54622E+00 @@ -4745,7 +4752,7 @@ Time spent doing total step 80 -0.2032471350E+03 -0.16628E-08 0.64683E-08 90 -0.2032471350E+03 -0.80539E-09 0.14724E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:56:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:14:26 2011 <<< == Summary Of Results == @@ -4851,40 +4858,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274295E+01 - main loop : 0.293071E+02 - epilogue : 0.330250E-01 - total : 0.320831E+02 - cputime/step: 0.148767E+00 ( 197 evalulations, 83 linesearches) + prologue : 0.273537E+01 + main loop : 0.295591E+02 + epilogue : 0.347621E-01 + total : 0.323293E+02 + cputime/step: 0.150046E+00 ( 197 evalulations, 83 linesearches) Time spent doing total step - FFTs : 0.312010E+00 0.158381E-02 - dot products : 0.449108E+01 0.227973E-01 - geodesic : 0.471153E+01 0.239164E-01 - ffm_dgemm : 0.838915E+00 0.425845E-02 - fmf_dgemm : 0.306239E+01 0.155451E-01 - m_diagonalize : 0.924275E-01 0.469175E-03 + FFTs : 0.312368E+00 0.158563E-02 + dot products : 0.449622E+01 0.228235E-01 + geodesic : 0.475144E+01 0.241190E-01 + ffm_dgemm : 0.825537E+00 0.419054E-02 + fmf_dgemm : 0.308039E+01 0.156365E-01 + m_diagonalize : 0.925992E-01 0.470046E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.618685E+00 0.314054E-02 - local pseudopotentials : 0.442982E-03 0.224864E-05 - non-local pseudopotentials : 0.527976E+01 0.268008E-01 - hartree potentials : 0.246501E-01 0.125127E-03 - ion-ion interaction : 0.264191E+01 0.134107E-01 - structure factors : 0.162773E+00 0.826261E-03 - phase factors : 0.579357E-04 0.294090E-06 - masking and packing : 0.760808E+00 0.386197E-02 - queue fft : 0.122933E+02 0.624026E-01 - queue fft (serial) : 0.879675E+01 0.446535E-01 - queue fft (message passing): 0.286510E+01 0.145437E-01 + exchange correlation : 0.616250E+00 0.312817E-02 + local pseudopotentials : 0.446081E-03 0.226437E-05 + non-local pseudopotentials : 0.538497E+01 0.273349E-01 + hartree potentials : 0.260129E-01 0.132045E-03 + ion-ion interaction : 0.264364E+01 0.134195E-01 + structure factors : 0.167637E+00 0.850947E-03 + phase factors : 0.650883E-04 0.330397E-06 + masking and packing : 0.737193E+00 0.374210E-02 + queue fft : 0.122906E+02 0.623889E-01 + queue fft (serial) : 0.880259E+01 0.446832E-01 + queue fft (message passing): 0.282837E+01 0.143572E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:56:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:14:26 2011 <<< Line search: step= 0.38 grad=-2.1D+00 hess=-1.5D-01 energy= -203.247135 mode=negative new step= 0.77 predicted energy= -204.116995 @@ -4903,7 +4910,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:56:47 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:14:26 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -5016,7 +5023,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:56:50 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:14:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2039267180E+03 -0.33871E-02 0.55086E+00 @@ -5030,7 +5037,7 @@ Time spent doing total step 80 -0.2039367353E+03 -0.43125E-08 0.18571E-07 90 -0.2039367354E+03 -0.89429E-09 0.63025E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:57:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:15:01 2011 <<< == Summary Of Results == @@ -5136,40 +5143,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.274547E+01 - main loop : 0.312446E+02 - epilogue : 0.337510E-01 - total : 0.340239E+02 - cputime/step: 0.152413E+00 ( 205 evalulations, 87 linesearches) + prologue : 0.273776E+01 + main loop : 0.316454E+02 + epilogue : 0.433760E-01 + total : 0.344266E+02 + cputime/step: 0.154368E+00 ( 205 evalulations, 87 linesearches) Time spent doing total step - FFTs : 0.324040E+00 0.158068E-02 - dot products : 0.482667E+01 0.235448E-01 - geodesic : 0.517126E+01 0.252257E-01 - ffm_dgemm : 0.894454E+00 0.436319E-02 - fmf_dgemm : 0.338598E+01 0.165170E-01 - m_diagonalize : 0.962839E-01 0.469678E-03 + FFTs : 0.326259E+00 0.159151E-02 + dot products : 0.493697E+01 0.240828E-01 + geodesic : 0.522133E+01 0.254699E-01 + ffm_dgemm : 0.881132E+00 0.429820E-02 + fmf_dgemm : 0.340785E+01 0.166237E-01 + m_diagonalize : 0.972481E-01 0.474381E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.646790E+00 0.315507E-02 - local pseudopotentials : 0.478983E-03 0.233650E-05 - non-local pseudopotentials : 0.575518E+01 0.280741E-01 - hartree potentials : 0.252745E-01 0.123290E-03 - ion-ion interaction : 0.266896E+01 0.130193E-01 - structure factors : 0.179077E+00 0.873548E-03 - phase factors : 0.691414E-04 0.337275E-06 - masking and packing : 0.810944E+00 0.395582E-02 - queue fft : 0.130421E+02 0.636200E-01 - queue fft (serial) : 0.927095E+01 0.452241E-01 - queue fft (message passing): 0.311256E+01 0.151832E-01 + exchange correlation : 0.641061E+00 0.312712E-02 + local pseudopotentials : 0.460863E-03 0.224811E-05 + non-local pseudopotentials : 0.602022E+01 0.293669E-01 + hartree potentials : 0.274053E-01 0.133684E-03 + ion-ion interaction : 0.264563E+01 0.129055E-01 + structure factors : 0.184055E+00 0.897827E-03 + phase factors : 0.629425E-04 0.307037E-06 + masking and packing : 0.785295E+00 0.383071E-02 + queue fft : 0.130273E+02 0.635479E-01 + queue fft (serial) : 0.921351E+01 0.449440E-01 + queue fft (message passing): 0.311587E+01 0.151994E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:57:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:01 2011 <<< -------- Step 4 @@ -5260,7 +5267,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:57:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:01 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -5348,12 +5355,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:57:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:15:01 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2039367354E+03 -0.21588E-09 0.58010E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:57:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:15:02 2011 <<< == Summary Of Results == @@ -5536,44 +5543,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.221841E+00 - main loop : 0.518901E+01 - epilogue : 0.334129E-01 - total : 0.544426E+01 - cputime/step: 0.129725E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221098E+00 + main loop : 0.515004E+01 + epilogue : 0.344131E-01 + total : 0.540555E+01 + cputime/step: 0.128751E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.441387E-01 0.110347E-01 - dot products : 0.274937E+00 0.687342E-01 - geodesic : 0.641139E-01 0.160285E-01 - ffm_dgemm : 0.106480E-01 0.266200E-02 - fmf_dgemm : 0.329385E-01 0.823462E-02 - m_diagonalize : 0.233698E-02 0.584245E-03 + FFTs : 0.446444E-01 0.111611E-01 + dot products : 0.276723E+00 0.691807E-01 + geodesic : 0.632160E-01 0.158040E-01 + ffm_dgemm : 0.103438E-01 0.258595E-02 + fmf_dgemm : 0.315988E-01 0.789970E-02 + m_diagonalize : 0.230193E-02 0.575483E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.126352E-01 0.315881E-02 - local pseudopotentials : 0.359607E-02 0.899017E-03 - non-local pseudopotentials : 0.438036E+00 0.109509E+00 - hartree potentials : 0.566006E-03 0.141501E-03 - ion-ion interaction : 0.124222E+01 0.310555E+00 - structure factors : 0.256927E-01 0.642318E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.408177E-01 0.102044E-01 - queue fft : 0.255749E+00 0.639374E-01 - queue fft (serial) : 0.181395E+00 0.453488E-01 - queue fft (message passing): 0.610430E-01 0.152608E-01 + exchange correlation : 0.125110E-01 0.312775E-02 + local pseudopotentials : 0.364327E-02 0.910819E-03 + non-local pseudopotentials : 0.442513E+00 0.110628E+00 + hartree potentials : 0.626087E-03 0.156522E-03 + ion-ion interaction : 0.123274E+01 0.308186E+00 + structure factors : 0.253389E-01 0.633472E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.417008E-01 0.104252E-01 + queue fft : 0.257826E+00 0.644565E-01 + queue fft (serial) : 0.179902E+00 0.449754E-01 + queue fft (message passing): 0.639520E-01 0.159880E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:57:26 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:06 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -203.93673536 -1.5D+00 4.15826 1.45089 0.02510 0.14397 406.4 +@ 4 -203.93673536 -1.5D+00 4.15826 1.45089 0.02510 0.14397 410.8 Restricting overall step due to large component. alpha= 0.48 @@ -5592,7 +5599,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:57:26 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:06 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -5705,7 +5712,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:57:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:15:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2046648388E+03 -0.48457E-02 0.78285E+00 @@ -5725,7 +5732,7 @@ Time spent doing total step - 10 steepest descent iterations performed 140 -0.2046808659E+03 -0.82421E-09 0.30144E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 08:58:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:15:59 2011 <<< == Summary Of Results == @@ -5831,40 +5838,40 @@ mu = ( -0.0004, 0.0000, -0.0001 ) au == Timing == cputime in seconds - prologue : 0.278708E+01 - main loop : 0.489573E+02 - epilogue : 0.337420E-01 - total : 0.517781E+02 - cputime/step: 0.155915E+00 ( 314 evalulations, 131 linesearches) + prologue : 0.273888E+01 + main loop : 0.498581E+02 + epilogue : 0.350549E-01 + total : 0.526321E+02 + cputime/step: 0.158784E+00 ( 314 evalulations, 131 linesearches) Time spent doing total step - FFTs : 0.500299E+00 0.159331E-02 - dot products : 0.812579E+01 0.258783E-01 - geodesic : 0.889448E+01 0.283264E-01 - ffm_dgemm : 0.144492E+01 0.460165E-02 - fmf_dgemm : 0.513643E+01 0.163580E-01 - m_diagonalize : 0.145155E+00 0.462276E-03 + FFTs : 0.500634E+00 0.159438E-02 + dot products : 0.840446E+01 0.267658E-01 + geodesic : 0.900970E+01 0.286933E-01 + ffm_dgemm : 0.141139E+01 0.449488E-02 + fmf_dgemm : 0.518103E+01 0.165001E-01 + m_diagonalize : 0.145510E+00 0.463408E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993209E+00 0.316309E-02 - local pseudopotentials : 0.538826E-03 0.171601E-05 - non-local pseudopotentials : 0.886314E+01 0.282266E-01 - hartree potentials : 0.388131E-01 0.123609E-03 - ion-ion interaction : 0.415744E+01 0.132402E-01 - structure factors : 0.276925E+00 0.881928E-03 - phase factors : 0.569820E-04 0.181471E-06 - masking and packing : 0.124543E+01 0.396633E-02 - queue fft : 0.200366E+02 0.638109E-01 - queue fft (serial) : 0.142488E+02 0.453784E-01 - queue fft (message passing): 0.476579E+01 0.151777E-01 + exchange correlation : 0.983033E+00 0.313068E-02 + local pseudopotentials : 0.463009E-03 0.147455E-05 + non-local pseudopotentials : 0.943409E+01 0.300449E-01 + hartree potentials : 0.419664E-01 0.133651E-03 + ion-ion interaction : 0.411907E+01 0.131181E-01 + structure factors : 0.290869E+00 0.926334E-03 + phase factors : 0.610352E-04 0.194379E-06 + masking and packing : 0.119721E+01 0.381278E-02 + queue fft : 0.200113E+02 0.637301E-01 + queue fft (serial) : 0.141234E+02 0.449789E-01 + queue fft (message passing): 0.480040E+01 0.152879E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 08:58:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:15:59 2011 <<< Line search: step= 0.48 grad=-1.5D+00 hess=-1.3D-01 energy= -204.680866 mode=negative new step= 0.95 predicted energy= -205.484069 @@ -5883,7 +5890,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 08:58:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:15:59 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -5996,7 +6003,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 08:58:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:16:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2051826312E+03 -0.48794E-02 0.79191E+00 @@ -6033,7 +6040,7 @@ Time spent doing total step 260 -0.2052544390E+03 -0.46792E-09 0.15973E-08 270 -0.2052544390E+03 -0.18158E-09 0.23392E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:01 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:42 2011 <<< == Summary Of Results == @@ -6139,40 +6146,40 @@ mu = ( -0.2029, -0.1946, -0.1650 ) au == Timing == cputime in seconds - prologue : 0.276982E+01 - main loop : 0.100587E+03 - epilogue : 0.328500E-01 - total : 0.103390E+03 - cputime/step: 0.153100E+00 ( 657 evalulations, 261 linesearches) + prologue : 0.273536E+01 + main loop : 0.100937E+03 + epilogue : 0.343070E-01 + total : 0.103707E+03 + cputime/step: 0.153633E+00 ( 657 evalulations, 261 linesearches) Time spent doing total step - FFTs : 0.103658E+01 0.157775E-02 - dot products : 0.169632E+02 0.258192E-01 - geodesic : 0.175026E+02 0.266402E-01 - ffm_dgemm : 0.314844E+01 0.479215E-02 - fmf_dgemm : 0.103328E+02 0.157273E-01 - m_diagonalize : 0.286497E+00 0.436069E-03 + FFTs : 0.103585E+01 0.157664E-02 + dot products : 0.168789E+02 0.256909E-01 + geodesic : 0.175289E+02 0.266802E-01 + ffm_dgemm : 0.304999E+01 0.464230E-02 + fmf_dgemm : 0.103329E+02 0.157274E-01 + m_diagonalize : 0.286806E+00 0.436539E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208009E+01 0.316604E-02 - local pseudopotentials : 0.468969E-03 0.713804E-06 - non-local pseudopotentials : 0.184694E+02 0.281117E-01 - hartree potentials : 0.766530E-01 0.116671E-03 - ion-ion interaction : 0.801514E+01 0.121996E-01 - structure factors : 0.563822E+00 0.858177E-03 - phase factors : 0.560284E-04 0.852791E-07 - masking and packing : 0.260436E+01 0.396401E-02 - queue fft : 0.417606E+02 0.635626E-01 - queue fft (serial) : 0.297580E+02 0.452937E-01 - queue fft (message passing): 0.992018E+01 0.150992E-01 + exchange correlation : 0.205991E+01 0.313533E-02 + local pseudopotentials : 0.485897E-03 0.739569E-06 + non-local pseudopotentials : 0.188548E+02 0.286983E-01 + hartree potentials : 0.841234E-01 0.128042E-03 + ion-ion interaction : 0.795290E+01 0.121049E-01 + structure factors : 0.567801E+00 0.864233E-03 + phase factors : 0.581741E-04 0.885451E-07 + masking and packing : 0.249510E+01 0.379771E-02 + queue fft : 0.413641E+02 0.629590E-01 + queue fft (serial) : 0.294809E+02 0.448720E-01 + queue fft (message passing): 0.972336E+01 0.147996E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:02 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:43 2011 <<< -------- Step 5 @@ -6263,7 +6270,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:02 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:43 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -6351,12 +6358,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2052544390E+03 -0.18272E-09 0.17285E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:17:44 2011 <<< == Summary Of Results == @@ -6539,44 +6546,44 @@ Translation force removed: ( -0.00040 -0.00098 -0.00064) == Timing == cputime in seconds - prologue : 0.219316E+00 - main loop : 0.511467E+01 - epilogue : 0.332720E-01 - total : 0.536726E+01 - cputime/step: 0.127867E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221854E+00 + main loop : 0.510624E+01 + epilogue : 0.345731E-01 + total : 0.536266E+01 + cputime/step: 0.127656E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.449297E-01 0.112324E-01 - dot products : 0.260384E+00 0.650960E-01 - geodesic : 0.347183E-01 0.867957E-02 - ffm_dgemm : 0.109069E-01 0.272673E-02 - fmf_dgemm : 0.312808E-01 0.782019E-02 - m_diagonalize : 0.232410E-02 0.581026E-03 + FFTs : 0.440319E-01 0.110080E-01 + dot products : 0.254988E+00 0.637469E-01 + geodesic : 0.341687E-01 0.854218E-02 + ffm_dgemm : 0.104041E-01 0.260103E-02 + fmf_dgemm : 0.311739E-01 0.779349E-02 + m_diagonalize : 0.227213E-02 0.568032E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.126150E-01 0.315374E-02 - local pseudopotentials : 0.389791E-02 0.974476E-03 - non-local pseudopotentials : 0.435234E+00 0.108809E+00 - hartree potentials : 0.508308E-03 0.127077E-03 - ion-ion interaction : 0.123291E+01 0.308228E+00 - structure factors : 0.258403E-01 0.646007E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.416043E-01 0.104011E-01 - queue fft : 0.252089E+00 0.630223E-01 - queue fft (serial) : 0.179726E+00 0.449316E-01 - queue fft (message passing): 0.599518E-01 0.149879E-01 + exchange correlation : 0.125432E-01 0.313580E-02 + local pseudopotentials : 0.381923E-02 0.954807E-03 + non-local pseudopotentials : 0.426573E+00 0.106643E+00 + hartree potentials : 0.555754E-03 0.138938E-03 + ion-ion interaction : 0.123548E+01 0.308870E+00 + structure factors : 0.256300E-01 0.640750E-02 + phase factors : 0.598431E-04 0.149608E-04 + masking and packing : 0.412121E-01 0.103030E-01 + queue fft : 0.246966E+00 0.617415E-01 + queue fft (serial) : 0.178339E+00 0.445849E-01 + queue fft (message passing): 0.561833E-01 0.140458E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:17:48 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -205.25443900 -1.3D+00 2.27298 1.02547 0.02711 0.14758 567.0 +@ 5 -205.25443900 -1.3D+00 2.27298 1.02547 0.02711 0.14758 572.6 Restricting overall step due to large component. alpha= 0.68 @@ -6595,7 +6602,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:17:48 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -6708,7 +6715,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:10 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:17:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2057837210E+03 -0.25313E-02 0.44645E+00 @@ -6725,7 +6732,7 @@ Time spent doing total step 110 -0.2057909539E+03 -0.97455E-09 0.13580E-08 120 -0.2057909539E+03 -0.97468E-09 0.75175E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:00:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:18:32 2011 <<< == Summary Of Results == @@ -6831,40 +6838,40 @@ mu = ( -0.2458, -0.2475, -0.1978 ) au == Timing == cputime in seconds - prologue : 0.275078E+01 - main loop : 0.413822E+02 - epilogue : 0.327871E-01 - total : 0.441658E+02 - cputime/step: 0.158553E+00 ( 261 evalulations, 111 linesearches) + prologue : 0.274104E+01 + main loop : 0.413646E+02 + epilogue : 0.344281E-01 + total : 0.441401E+02 + cputime/step: 0.158485E+00 ( 261 evalulations, 111 linesearches) Time spent doing total step - FFTs : 0.416943E+00 0.159748E-02 - dot products : 0.690028E+01 0.264379E-01 - geodesic : 0.737257E+01 0.282474E-01 - ffm_dgemm : 0.121573E+01 0.465798E-02 - fmf_dgemm : 0.456635E+01 0.174956E-01 - m_diagonalize : 0.121610E+00 0.465938E-03 + FFTs : 0.415164E+00 0.159067E-02 + dot products : 0.680782E+01 0.260836E-01 + geodesic : 0.735897E+01 0.281953E-01 + ffm_dgemm : 0.117546E+01 0.450369E-02 + fmf_dgemm : 0.456702E+01 0.174982E-01 + m_diagonalize : 0.121170E+00 0.464253E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.826900E+00 0.316820E-02 - local pseudopotentials : 0.473976E-03 0.181600E-05 - non-local pseudopotentials : 0.785376E+01 0.300910E-01 - hartree potentials : 0.346413E-01 0.132725E-03 - ion-ion interaction : 0.356725E+01 0.136676E-01 - structure factors : 0.245734E+00 0.941509E-03 - phase factors : 0.610352E-04 0.233851E-06 - masking and packing : 0.105030E+01 0.402413E-02 - queue fft : 0.166007E+02 0.636043E-01 - queue fft (serial) : 0.118765E+02 0.455040E-01 - queue fft (message passing): 0.389754E+01 0.149331E-01 + exchange correlation : 0.817708E+00 0.313298E-02 + local pseudopotentials : 0.483036E-03 0.185071E-05 + non-local pseudopotentials : 0.792965E+01 0.303818E-01 + hartree potentials : 0.369229E-01 0.141467E-03 + ion-ion interaction : 0.353710E+01 0.135521E-01 + structure factors : 0.250700E+00 0.960538E-03 + phase factors : 0.588894E-04 0.225630E-06 + masking and packing : 0.100337E+01 0.384431E-02 + queue fft : 0.164326E+02 0.629602E-01 + queue fft (serial) : 0.117706E+02 0.450982E-01 + queue fft (message passing): 0.380587E+01 0.145819E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:00:51 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:18:32 2011 <<< Line search: step= 0.68 grad=-6.4D-01 hess=-2.2D-01 energy= -205.790954 mode=negative new step= 1.36 predicted energy= -206.533449 @@ -6883,7 +6890,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:00:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:18:32 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -6996,7 +7003,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:00:54 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:18:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2061321330E+03 -0.23938E-02 0.44273E+00 @@ -7012,7 +7019,7 @@ Time spent doing total step 100 -0.2061384746E+03 -0.20362E-08 0.58598E-08 110 -0.2061384746E+03 -0.97635E-09 0.15995E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:15 2011 <<< == Summary Of Results == @@ -7118,40 +7125,40 @@ mu = ( -0.2658, -0.2691, -0.1887 ) au == Timing == cputime in seconds - prologue : 0.276815E+01 - main loop : 0.388208E+02 - epilogue : 0.338349E-01 - total : 0.416227E+02 - cputime/step: 0.159101E+00 ( 244 evalulations, 104 linesearches) + prologue : 0.273620E+01 + main loop : 0.400526E+02 + epilogue : 0.364139E-01 + total : 0.428252E+02 + cputime/step: 0.164150E+00 ( 244 evalulations, 104 linesearches) Time spent doing total step - FFTs : 0.391082E+00 0.160279E-02 - dot products : 0.655923E+01 0.268821E-01 - geodesic : 0.690688E+01 0.283069E-01 - ffm_dgemm : 0.117670E+01 0.482255E-02 - fmf_dgemm : 0.435811E+01 0.178611E-01 - m_diagonalize : 0.114642E+00 0.469845E-03 + FFTs : 0.389765E+00 0.159740E-02 + dot products : 0.689418E+01 0.282548E-01 + geodesic : 0.705420E+01 0.289107E-01 + ffm_dgemm : 0.115279E+01 0.472454E-02 + fmf_dgemm : 0.444895E+01 0.182334E-01 + m_diagonalize : 0.115012E+00 0.471362E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.772160E+00 0.316459E-02 - local pseudopotentials : 0.494003E-03 0.202460E-05 - non-local pseudopotentials : 0.746963E+01 0.306132E-01 - hartree potentials : 0.326629E-01 0.133864E-03 - ion-ion interaction : 0.326824E+01 0.133944E-01 - structure factors : 0.226545E+00 0.928462E-03 - phase factors : 0.569820E-04 0.233533E-06 - masking and packing : 0.994124E+00 0.407428E-02 - queue fft : 0.155006E+02 0.635270E-01 - queue fft (serial) : 0.110796E+02 0.454081E-01 - queue fft (message passing): 0.364561E+01 0.149410E-01 + exchange correlation : 0.763683E+00 0.312985E-02 + local pseudopotentials : 0.505209E-03 0.207053E-05 + non-local pseudopotentials : 0.812969E+01 0.333184E-01 + hartree potentials : 0.357034E-01 0.146325E-03 + ion-ion interaction : 0.324288E+01 0.132905E-01 + structure factors : 0.241515E+00 0.989815E-03 + phase factors : 0.739098E-04 0.302909E-06 + masking and packing : 0.949305E+00 0.389059E-02 + queue fft : 0.155191E+02 0.636031E-01 + queue fft (serial) : 0.109978E+02 0.450728E-01 + queue fft (message passing): 0.369372E+01 0.151382E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:15 2011 <<< -------- Step 6 @@ -7242,7 +7249,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:15 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -7330,12 +7337,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:33 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2061384746E+03 -0.54597E-09 0.66513E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:01:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:19:16 2011 <<< == Summary Of Results == @@ -7518,44 +7525,44 @@ Translation force removed: ( -0.00058 -0.00076 -0.00113) == Timing == cputime in seconds - prologue : 0.222353E+00 - main loop : 0.517231E+01 - epilogue : 0.341620E-01 - total : 0.542882E+01 - cputime/step: 0.129308E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.220955E+00 + main loop : 0.516518E+01 + epilogue : 0.352001E-01 + total : 0.542133E+01 + cputime/step: 0.129129E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.444469E-01 0.111117E-01 - dot products : 0.270785E+00 0.676962E-01 - geodesic : 0.374470E-01 0.936174E-02 - ffm_dgemm : 0.118027E-01 0.295067E-02 - fmf_dgemm : 0.345690E-01 0.864226E-02 - m_diagonalize : 0.232577E-02 0.581443E-03 + FFTs : 0.442486E-01 0.110621E-01 + dot products : 0.291003E+00 0.727507E-01 + geodesic : 0.394642E-01 0.986606E-02 + ffm_dgemm : 0.116010E-01 0.290024E-02 + fmf_dgemm : 0.353177E-01 0.882941E-02 + m_diagonalize : 0.229383E-02 0.573456E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127490E-01 0.318724E-02 - local pseudopotentials : 0.404859E-02 0.101215E-02 - non-local pseudopotentials : 0.445132E+00 0.111283E+00 - hartree potentials : 0.521898E-03 0.130475E-03 - ion-ion interaction : 0.124786E+01 0.311965E+00 - structure factors : 0.275896E-01 0.689739E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.434356E-01 0.108589E-01 - queue fft : 0.256925E+00 0.642312E-01 - queue fft (serial) : 0.182746E+00 0.456864E-01 - queue fft (message passing): 0.619049E-01 0.154762E-01 + exchange correlation : 0.125232E-01 0.313079E-02 + local pseudopotentials : 0.397325E-02 0.993311E-03 + non-local pseudopotentials : 0.474557E+00 0.118639E+00 + hartree potentials : 0.590086E-03 0.147521E-03 + ion-ion interaction : 0.123835E+01 0.309588E+00 + structure factors : 0.272224E-01 0.680560E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.415804E-01 0.103951E-01 + queue fft : 0.251498E+00 0.628744E-01 + queue fft (serial) : 0.178885E+00 0.447213E-01 + queue fft (message passing): 0.592120E-01 0.148030E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:01:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:19:20 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -206.13847458 -8.8D-01 1.89404 0.64364 0.02705 0.15128 658.2 +@ 6 -206.13847458 -8.8D-01 1.89404 0.64364 0.02705 0.15128 665.0 Restricting overall step due to large component. alpha= 0.85 @@ -7574,7 +7581,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:01:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:19:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -7687,7 +7694,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:01:41 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:19:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2064857912E+03 -0.24723E-02 0.42040E+00 @@ -7703,7 +7710,7 @@ Time spent doing total step 100 -0.2064924874E+03 -0.48173E-08 0.21969E-07 110 -0.2064924874E+03 -0.83021E-09 0.71305E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:02:21 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:03 2011 <<< == Summary Of Results == @@ -7809,40 +7816,40 @@ mu = ( -0.2399, -0.2685, -0.1601 ) au == Timing == cputime in seconds - prologue : 0.277222E+01 - main loop : 0.399093E+02 - epilogue : 0.342119E-01 - total : 0.427158E+02 - cputime/step: 0.161576E+00 ( 247 evalulations, 107 linesearches) + prologue : 0.273848E+01 + main loop : 0.401101E+02 + epilogue : 0.349860E-01 + total : 0.428836E+02 + cputime/step: 0.162389E+00 ( 247 evalulations, 107 linesearches) Time spent doing total step - FFTs : 0.394127E+00 0.159566E-02 - dot products : 0.690942E+01 0.279734E-01 - geodesic : 0.720851E+01 0.291842E-01 - ffm_dgemm : 0.124114E+01 0.502486E-02 - fmf_dgemm : 0.450272E+01 0.182297E-01 - m_diagonalize : 0.118428E+00 0.479465E-03 + FFTs : 0.394391E+00 0.159672E-02 + dot products : 0.689810E+01 0.279275E-01 + geodesic : 0.724057E+01 0.293140E-01 + ffm_dgemm : 0.120549E+01 0.488052E-02 + fmf_dgemm : 0.452449E+01 0.183178E-01 + m_diagonalize : 0.118848E+00 0.481167E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.780529E+00 0.316004E-02 - local pseudopotentials : 0.504017E-03 0.204055E-05 - non-local pseudopotentials : 0.777621E+01 0.314826E-01 - hartree potentials : 0.320899E-01 0.129919E-03 - ion-ion interaction : 0.327448E+01 0.132570E-01 - structure factors : 0.238708E+00 0.966428E-03 - phase factors : 0.562668E-04 0.227801E-06 - masking and packing : 0.101484E+01 0.410866E-02 - queue fft : 0.158619E+02 0.642183E-01 - queue fft (serial) : 0.112845E+02 0.456864E-01 - queue fft (message passing): 0.379734E+01 0.153738E-01 + exchange correlation : 0.774693E+00 0.313641E-02 + local pseudopotentials : 0.561953E-03 0.227511E-05 + non-local pseudopotentials : 0.794207E+01 0.321541E-01 + hartree potentials : 0.347700E-01 0.140769E-03 + ion-ion interaction : 0.325015E+01 0.131585E-01 + structure factors : 0.241096E+00 0.976098E-03 + phase factors : 0.548363E-04 0.222009E-06 + masking and packing : 0.969223E+00 0.392398E-02 + queue fft : 0.157012E+02 0.635675E-01 + queue fft (serial) : 0.111855E+02 0.452853E-01 + queue fft (message passing): 0.370326E+01 0.149930E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:02:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:03 2011 <<< Line search: step= 0.85 grad=-3.4D-01 hess=-9.4D-02 energy= -206.492487 mode=negative new step= 1.69 predicted energy= -206.981695 @@ -7861,7 +7868,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:02:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:03 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -7974,7 +7981,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:02:24 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2067315000E+03 -0.24239E-02 0.41888E+00 @@ -7989,7 +7996,7 @@ Time spent doing total step 90 -0.2067383507E+03 -0.60894E-08 0.21478E-07 100 -0.2067383507E+03 -0.84961E-09 0.45182E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:01 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:44 2011 <<< == Summary Of Results == @@ -8095,40 +8102,40 @@ mu = ( -0.2187, -0.2953, -0.1261 ) au == Timing == cputime in seconds - prologue : 0.277457E+01 - main loop : 0.375236E+02 - epilogue : 0.328360E-01 - total : 0.403310E+02 - cputime/step: 0.165302E+00 ( 227 evalulations, 97 linesearches) + prologue : 0.273624E+01 + main loop : 0.377192E+02 + epilogue : 0.346489E-01 + total : 0.404901E+02 + cputime/step: 0.166164E+00 ( 227 evalulations, 97 linesearches) Time spent doing total step - FFTs : 0.365942E+00 0.161208E-02 - dot products : 0.662915E+01 0.292033E-01 - geodesic : 0.693344E+01 0.305438E-01 - ffm_dgemm : 0.116003E+01 0.511025E-02 - fmf_dgemm : 0.431723E+01 0.190186E-01 - m_diagonalize : 0.108656E+00 0.478660E-03 + FFTs : 0.363711E+00 0.160225E-02 + dot products : 0.663645E+01 0.292354E-01 + geodesic : 0.692039E+01 0.304863E-01 + ffm_dgemm : 0.112873E+01 0.497236E-02 + fmf_dgemm : 0.432366E+01 0.190470E-01 + m_diagonalize : 0.108592E+00 0.478379E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.718840E+00 0.316670E-02 - local pseudopotentials : 0.568867E-03 0.250602E-05 - non-local pseudopotentials : 0.748405E+01 0.329694E-01 - hartree potentials : 0.299933E-01 0.132129E-03 - ion-ion interaction : 0.297778E+01 0.131180E-01 - structure factors : 0.230183E+00 0.101402E-02 - phase factors : 0.598431E-04 0.263626E-06 - masking and packing : 0.962226E+00 0.423888E-02 - queue fft : 0.147106E+02 0.648043E-01 - queue fft (serial) : 0.104182E+02 0.458952E-01 - queue fft (message passing): 0.356446E+01 0.157024E-01 + exchange correlation : 0.711854E+00 0.313592E-02 + local pseudopotentials : 0.519991E-03 0.229071E-05 + non-local pseudopotentials : 0.771577E+01 0.339902E-01 + hartree potentials : 0.325494E-01 0.143389E-03 + ion-ion interaction : 0.295184E+01 0.130037E-01 + structure factors : 0.231889E+00 0.102154E-02 + phase factors : 0.629425E-04 0.277280E-06 + masking and packing : 0.891518E+00 0.392739E-02 + queue fft : 0.145487E+02 0.640911E-01 + queue fft (serial) : 0.103123E+02 0.454286E-01 + queue fft (message passing): 0.348221E+01 0.153401E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:01 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:44 2011 <<< -------- Step 7 @@ -8219,7 +8226,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:01 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:44 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -8307,12 +8314,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2067383507E+03 -0.38443E-09 0.53076E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:02 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:20:45 2011 <<< == Summary Of Results == @@ -8495,44 +8502,44 @@ Translation force removed: ( -0.00050 -0.00014 -0.00116) == Timing == cputime in seconds - prologue : 0.220566E+00 - main loop : 0.523634E+01 - epilogue : 0.372059E-01 - total : 0.549412E+01 - cputime/step: 0.130909E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.220577E+00 + main loop : 0.519902E+01 + epilogue : 0.346050E-01 + total : 0.545420E+01 + cputime/step: 0.129975E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.452962E-01 0.113240E-01 - dot products : 0.284564E+00 0.711409E-01 - geodesic : 0.406282E-01 0.101570E-01 - ffm_dgemm : 0.123870E-01 0.309676E-02 - fmf_dgemm : 0.379899E-01 0.949746E-02 - m_diagonalize : 0.232077E-02 0.580192E-03 + FFTs : 0.444705E-01 0.111176E-01 + dot products : 0.302325E+00 0.755813E-01 + geodesic : 0.406563E-01 0.101641E-01 + ffm_dgemm : 0.119488E-01 0.298721E-02 + fmf_dgemm : 0.369170E-01 0.922924E-02 + m_diagonalize : 0.229692E-02 0.574231E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127153E-01 0.317883E-02 - local pseudopotentials : 0.399160E-02 0.997901E-03 - non-local pseudopotentials : 0.471926E+00 0.117982E+00 - hartree potentials : 0.511646E-03 0.127912E-03 - ion-ion interaction : 0.124999E+01 0.312498E+00 - structure factors : 0.281918E-01 0.704795E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.463724E-01 0.115931E-01 - queue fft : 0.262503E+00 0.656258E-01 - queue fft (serial) : 0.182986E+00 0.457465E-01 - queue fft (message passing): 0.662196E-01 0.165549E-01 + exchange correlation : 0.125370E-01 0.313425E-02 + local pseudopotentials : 0.422883E-02 0.105721E-02 + non-local pseudopotentials : 0.499909E+00 0.124977E+00 + hartree potentials : 0.627518E-03 0.156879E-03 + ion-ion interaction : 0.123942E+01 0.309855E+00 + structure factors : 0.287225E-01 0.718063E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.418994E-01 0.104749E-01 + queue fft : 0.258223E+00 0.645558E-01 + queue fft (serial) : 0.181533E+00 0.453833E-01 + queue fft (message passing): 0.631566E-01 0.157892E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:20:49 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -206.73835071 -6.0D-01 1.75685 0.53853 0.02789 0.15401 746.8 +@ 7 -206.73835071 -6.0D-01 1.75685 0.53853 0.02789 0.15401 753.8 **************************************************** @@ -8550,7 +8557,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:20:49 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -8663,7 +8670,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:09 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:20:52 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2070284315E+03 -0.20439E-02 0.37221E+00 @@ -8678,7 +8685,7 @@ Time spent doing total step 90 -0.2070330521E+03 -0.18039E-08 0.63337E-08 100 -0.2070330521E+03 -0.83072E-09 0.64888E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:03:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:21:29 2011 <<< == Summary Of Results == @@ -8784,40 +8791,40 @@ mu = ( -0.1817, -0.2969, -0.1123 ) au == Timing == cputime in seconds - prologue : 0.279839E+01 - main loop : 0.361236E+02 - epilogue : 0.322461E-01 - total : 0.389542E+02 - cputime/step: 0.164948E+00 ( 219 evalulations, 93 linesearches) + prologue : 0.273830E+01 + main loop : 0.368272E+02 + epilogue : 0.347550E-01 + total : 0.396002E+02 + cputime/step: 0.168161E+00 ( 219 evalulations, 93 linesearches) Time spent doing total step - FFTs : 0.348582E+00 0.159170E-02 - dot products : 0.627278E+01 0.286428E-01 - geodesic : 0.619715E+01 0.282975E-01 - ffm_dgemm : 0.114036E+01 0.520715E-02 - fmf_dgemm : 0.418854E+01 0.191258E-01 - m_diagonalize : 0.103981E+00 0.474798E-03 + FFTs : 0.354195E+00 0.161733E-02 + dot products : 0.647266E+01 0.295555E-01 + geodesic : 0.626503E+01 0.286074E-01 + ffm_dgemm : 0.111203E+01 0.507775E-02 + fmf_dgemm : 0.425101E+01 0.194110E-01 + m_diagonalize : 0.104549E+00 0.477391E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.692654E+00 0.316281E-02 - local pseudopotentials : 0.581026E-03 0.265309E-05 - non-local pseudopotentials : 0.748959E+01 0.341991E-01 - hartree potentials : 0.291293E-01 0.133010E-03 - ion-ion interaction : 0.297619E+01 0.135899E-01 - structure factors : 0.231652E+00 0.105777E-02 - phase factors : 0.631809E-04 0.288497E-06 - masking and packing : 0.903291E+00 0.412462E-02 - queue fft : 0.141785E+02 0.647420E-01 - queue fft (serial) : 0.100616E+02 0.459433E-01 - queue fft (message passing): 0.341179E+01 0.155790E-01 + exchange correlation : 0.686364E+00 0.313408E-02 + local pseudopotentials : 0.526905E-03 0.240596E-05 + non-local pseudopotentials : 0.799515E+01 0.365075E-01 + hartree potentials : 0.316291E-01 0.144425E-03 + ion-ion interaction : 0.295421E+01 0.134895E-01 + structure factors : 0.239829E+00 0.109511E-02 + phase factors : 0.569820E-04 0.260192E-06 + masking and packing : 0.852352E+00 0.389202E-02 + queue fft : 0.140661E+02 0.642288E-01 + queue fft (serial) : 0.996299E+01 0.454931E-01 + queue fft (message passing): 0.336796E+01 0.153788E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:03:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:21:29 2011 <<< Line search: step= 1.00 grad=-2.1D-01 hess=-8.7D-02 energy= -207.033052 mode=negative new step= 2.00 predicted energy= -207.502018 @@ -8836,7 +8843,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:03:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:21:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -8949,7 +8956,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:03:48 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:21:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2071862365E+03 -0.19423E-02 0.38001E+00 @@ -8964,7 +8971,7 @@ Time spent doing total step 90 -0.2071906871E+03 -0.10833E-08 0.42378E-08 100 -0.2071906871E+03 -0.77625E-09 0.86906E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:07 2011 <<< == Summary Of Results == @@ -9070,40 +9077,40 @@ mu = ( -0.1364, -0.2791, -0.0945 ) au == Timing == cputime in seconds - prologue : 0.279520E+01 - main loop : 0.354765E+02 - epilogue : 0.340540E-01 - total : 0.383057E+02 - cputime/step: 0.165778E+00 ( 214 evalulations, 91 linesearches) + prologue : 0.273428E+01 + main loop : 0.356166E+02 + epilogue : 0.347989E-01 + total : 0.383857E+02 + cputime/step: 0.166433E+00 ( 214 evalulations, 91 linesearches) Time spent doing total step - FFTs : 0.340814E+00 0.159259E-02 - dot products : 0.627169E+01 0.293069E-01 - geodesic : 0.607932E+01 0.284080E-01 - ffm_dgemm : 0.115015E+01 0.537453E-02 - fmf_dgemm : 0.410246E+01 0.191704E-01 - m_diagonalize : 0.102430E+00 0.478644E-03 + FFTs : 0.342462E+00 0.160029E-02 + dot products : 0.625771E+01 0.292417E-01 + geodesic : 0.605131E+01 0.282771E-01 + ffm_dgemm : 0.110583E+01 0.516743E-02 + fmf_dgemm : 0.409357E+01 0.191288E-01 + m_diagonalize : 0.102092E+00 0.477063E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.677519E+00 0.316597E-02 - local pseudopotentials : 0.657082E-03 0.307047E-05 - non-local pseudopotentials : 0.733284E+01 0.342656E-01 - hartree potentials : 0.289469E-01 0.135266E-03 - ion-ion interaction : 0.297809E+01 0.139163E-01 - structure factors : 0.228578E+00 0.106812E-02 - phase factors : 0.529289E-04 0.247331E-06 - masking and packing : 0.906055E+00 0.423390E-02 - queue fft : 0.138196E+02 0.645777E-01 - queue fft (serial) : 0.979512E+01 0.457716E-01 - queue fft (message passing): 0.333336E+01 0.155765E-01 + exchange correlation : 0.671118E+00 0.313606E-02 + local pseudopotentials : 0.542879E-03 0.253682E-05 + non-local pseudopotentials : 0.753026E+01 0.351882E-01 + hartree potentials : 0.306685E-01 0.143311E-03 + ion-ion interaction : 0.295471E+01 0.138070E-01 + structure factors : 0.231787E+00 0.108312E-02 + phase factors : 0.581741E-04 0.271842E-06 + masking and packing : 0.857499E+00 0.400701E-02 + queue fft : 0.136727E+02 0.638910E-01 + queue fft (serial) : 0.971083E+01 0.453777E-01 + queue fft (message passing): 0.325082E+01 0.151907E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:07 2011 <<< -------- Step 8 @@ -9194,7 +9201,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:07 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -9282,12 +9289,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:24 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2071906871E+03 -0.18758E-09 0.43314E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:04:25 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:22:08 2011 <<< == Summary Of Results == @@ -9470,44 +9477,44 @@ Translation force removed: ( -0.00028 0.00031 -0.00110) == Timing == cputime in seconds - prologue : 0.219790E+00 - main loop : 0.522935E+01 - epilogue : 0.336959E-01 - total : 0.548284E+01 - cputime/step: 0.130734E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221880E+00 + main loop : 0.525350E+01 + epilogue : 0.347090E-01 + total : 0.551009E+01 + cputime/step: 0.131338E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.439336E-01 0.109834E-01 - dot products : 0.316943E+00 0.792357E-01 - geodesic : 0.733089E-01 0.183272E-01 - ffm_dgemm : 0.129299E-01 0.323248E-02 - fmf_dgemm : 0.390360E-01 0.975901E-02 - m_diagonalize : 0.234699E-02 0.586748E-03 + FFTs : 0.449061E-01 0.112265E-01 + dot products : 0.331412E+00 0.828530E-01 + geodesic : 0.736127E-01 0.184032E-01 + ffm_dgemm : 0.128548E-01 0.321370E-02 + fmf_dgemm : 0.380607E-01 0.951517E-02 + m_diagonalize : 0.231004E-02 0.577509E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.126181E-01 0.315452E-02 - local pseudopotentials : 0.438237E-02 0.109559E-02 - non-local pseudopotentials : 0.492738E+00 0.123184E+00 - hartree potentials : 0.536680E-03 0.134170E-03 - ion-ion interaction : 0.123786E+01 0.309466E+00 - structure factors : 0.297258E-01 0.743145E-02 - phase factors : 0.560284E-04 0.140071E-04 - masking and packing : 0.445213E-01 0.111303E-01 - queue fft : 0.258365E+00 0.645913E-01 - queue fft (serial) : 0.180141E+00 0.450352E-01 - queue fft (message passing): 0.652273E-01 0.163068E-01 + exchange correlation : 0.125318E-01 0.313294E-02 + local pseudopotentials : 0.420737E-02 0.105184E-02 + non-local pseudopotentials : 0.515488E+00 0.128872E+00 + hartree potentials : 0.674963E-03 0.168741E-03 + ion-ion interaction : 0.124098E+01 0.310245E+00 + structure factors : 0.295415E-01 0.738537E-02 + phase factors : 0.607967E-04 0.151992E-04 + masking and packing : 0.421338E-01 0.105335E-01 + queue fft : 0.257677E+00 0.644192E-01 + queue fft (serial) : 0.181027E+00 0.452567E-01 + queue fft (message passing): 0.628486E-01 0.157121E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:04:29 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:22:13 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -207.19068711 -4.5D-01 1.77738 0.58462 0.02701 0.14707 829.6 +@ 8 -207.19068711 -4.5D-01 1.77738 0.58462 0.02701 0.14707 837.3 **************************************************** @@ -9525,7 +9532,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:04:29 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:22:13 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -9638,7 +9645,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:04:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:22:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2073655057E+03 -0.53958E-03 0.12621E+00 @@ -9654,7 +9661,7 @@ Time spent doing total step 110 -0.2073672966E+03 -0.84880E-09 0.42859E-08 120 -0.2073672966E+03 -0.66773E-09 0.60295E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:05:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:23:00 2011 <<< == Summary Of Results == @@ -9760,40 +9767,40 @@ mu = ( -0.0933, -0.1893, -0.0613 ) au == Timing == cputime in seconds - prologue : 0.274859E+01 - main loop : 0.434509E+02 - epilogue : 0.335782E-01 - total : 0.462331E+02 - cputime/step: 0.170396E+00 ( 255 evalulations, 111 linesearches) + prologue : 0.273676E+01 + main loop : 0.441949E+02 + epilogue : 0.355260E-01 + total : 0.469671E+02 + cputime/step: 0.173313E+00 ( 255 evalulations, 111 linesearches) Time spent doing total step - FFTs : 0.403219E+00 0.158125E-02 - dot products : 0.802024E+01 0.314519E-01 - geodesic : 0.840545E+01 0.329625E-01 - ffm_dgemm : 0.125552E+01 0.492360E-02 - fmf_dgemm : 0.497875E+01 0.195245E-01 - m_diagonalize : 0.121858E+00 0.477876E-03 + FFTs : 0.406990E+00 0.159604E-02 + dot products : 0.815558E+01 0.319827E-01 + geodesic : 0.848857E+01 0.332885E-01 + ffm_dgemm : 0.122608E+01 0.480817E-02 + fmf_dgemm : 0.504742E+01 0.197938E-01 + m_diagonalize : 0.123054E+00 0.482565E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.804238E+00 0.315387E-02 - local pseudopotentials : 0.573158E-03 0.224768E-05 - non-local pseudopotentials : 0.907380E+01 0.355835E-01 - hartree potentials : 0.357218E-01 0.140085E-03 - ion-ion interaction : 0.354218E+01 0.138909E-01 - structure factors : 0.275235E+00 0.107935E-02 - phase factors : 0.591278E-04 0.231874E-06 - masking and packing : 0.106700E+01 0.418430E-02 - queue fft : 0.163195E+02 0.639980E-01 - queue fft (serial) : 0.115612E+02 0.453381E-01 - queue fft (message passing): 0.393696E+01 0.154391E-01 + exchange correlation : 0.799288E+00 0.313446E-02 + local pseudopotentials : 0.555992E-03 0.218036E-05 + non-local pseudopotentials : 0.948904E+01 0.372119E-01 + hartree potentials : 0.383174E-01 0.150264E-03 + ion-ion interaction : 0.354628E+01 0.139070E-01 + structure factors : 0.279776E+00 0.109716E-02 + phase factors : 0.638962E-04 0.250573E-06 + masking and packing : 0.102192E+01 0.400755E-02 + queue fft : 0.163304E+02 0.640409E-01 + queue fft (serial) : 0.115828E+02 0.454228E-01 + queue fft (message passing): 0.389788E+01 0.152858E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:05:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:23:00 2011 <<< Line search: step= 1.00 grad=-1.4D-01 hess=-3.5D-02 energy= -207.367297 mode=negative new step= 2.00 predicted energy= -207.614824 @@ -9812,7 +9819,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:05:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:23:00 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -9925,7 +9932,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:05:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:23:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2075114088E+03 -0.53206E-03 0.12580E+00 @@ -9949,7 +9956,7 @@ Time spent doing total step - 10 steepest descent iterations performed 170 -0.2075131859E+03 -0.96803E-09 0.34089E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:15 2011 <<< == Summary Of Results == @@ -10055,40 +10062,40 @@ mu = ( -0.0478, -0.0965, -0.0258 ) au == Timing == cputime in seconds - prologue : 0.275423E+01 - main loop : 0.710284E+02 - epilogue : 0.364149E-01 - total : 0.738190E+02 - cputime/step: 0.167520E+00 ( 424 evalulations, 166 linesearches) + prologue : 0.273467E+01 + main loop : 0.728026E+02 + epilogue : 0.347419E-01 + total : 0.755721E+02 + cputime/step: 0.171704E+00 ( 424 evalulations, 166 linesearches) Time spent doing total step - FFTs : 0.673331E+00 0.158805E-02 - dot products : 0.131868E+02 0.311009E-01 - geodesic : 0.130827E+02 0.308555E-01 - ffm_dgemm : 0.227063E+01 0.535525E-02 - fmf_dgemm : 0.814075E+01 0.191999E-01 - m_diagonalize : 0.181453E+00 0.427954E-03 + FFTs : 0.678036E+00 0.159914E-02 + dot products : 0.135763E+02 0.320196E-01 + geodesic : 0.133093E+02 0.313898E-01 + ffm_dgemm : 0.222617E+01 0.525040E-02 + fmf_dgemm : 0.833113E+01 0.196489E-01 + m_diagonalize : 0.183578E+00 0.432968E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.133092E+01 0.313897E-02 - local pseudopotentials : 0.546932E-03 0.128993E-05 - non-local pseudopotentials : 0.152338E+02 0.359288E-01 - hartree potentials : 0.550804E-01 0.129907E-03 - ion-ion interaction : 0.501929E+01 0.118380E-01 - structure factors : 0.430126E+00 0.101445E-02 - phase factors : 0.560284E-04 0.132142E-06 - masking and packing : 0.178628E+01 0.421292E-02 - queue fft : 0.273455E+02 0.644942E-01 - queue fft (serial) : 0.193198E+02 0.455656E-01 - queue fft (message passing): 0.665669E+01 0.156997E-01 + exchange correlation : 0.132793E+01 0.313190E-02 + local pseudopotentials : 0.540018E-03 0.127363E-05 + non-local pseudopotentials : 0.162912E+02 0.384226E-01 + hartree potentials : 0.595644E-01 0.140482E-03 + ion-ion interaction : 0.502349E+01 0.118478E-01 + structure factors : 0.449510E+00 0.106017E-02 + phase factors : 0.588894E-04 0.138890E-06 + masking and packing : 0.167544E+01 0.395151E-02 + queue fft : 0.273118E+02 0.644147E-01 + queue fft (serial) : 0.193218E+02 0.455703E-01 + queue fft (message passing): 0.655607E+01 0.154624E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:30 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:15 2011 <<< -------- Step 9 @@ -10179,7 +10186,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:30 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:15 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -10267,12 +10274,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2075131859E+03 -0.45134E-09 0.54410E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:06:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:24:16 2011 <<< == Summary Of Results == @@ -10455,44 +10462,44 @@ Translation force removed: ( -0.00001 0.00018 -0.00041) == Timing == cputime in seconds - prologue : 0.218727E+00 - main loop : 0.526102E+01 - epilogue : 0.334599E-01 - total : 0.551321E+01 - cputime/step: 0.131525E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.221408E+00 + main loop : 0.523690E+01 + epilogue : 0.348890E-01 + total : 0.549319E+01 + cputime/step: 0.130922E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.434799E-01 0.108700E-01 - dot products : 0.331304E+00 0.828260E-01 - geodesic : 0.435901E-01 0.108975E-01 - ffm_dgemm : 0.126479E-01 0.316197E-02 - fmf_dgemm : 0.397747E-01 0.994366E-02 - m_diagonalize : 0.226188E-02 0.565469E-03 + FFTs : 0.439341E-01 0.109835E-01 + dot products : 0.320491E+00 0.801226E-01 + geodesic : 0.420666E-01 0.105166E-01 + ffm_dgemm : 0.130601E-01 0.326502E-02 + fmf_dgemm : 0.388050E-01 0.970125E-02 + m_diagonalize : 0.228310E-02 0.570774E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.125480E-01 0.313699E-02 - local pseudopotentials : 0.443912E-02 0.110978E-02 - non-local pseudopotentials : 0.552642E+00 0.138160E+00 - hartree potentials : 0.581264E-03 0.145316E-03 - ion-ion interaction : 0.123880E+01 0.309699E+00 - structure factors : 0.311944E-01 0.779861E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.403299E-01 0.100825E-01 - queue fft : 0.256486E+00 0.641214E-01 - queue fft (serial) : 0.180935E+00 0.452337E-01 - queue fft (message passing): 0.624676E-01 0.156169E-01 + exchange correlation : 0.125153E-01 0.312883E-02 + local pseudopotentials : 0.437474E-02 0.109369E-02 + non-local pseudopotentials : 0.536218E+00 0.134054E+00 + hartree potentials : 0.614882E-03 0.153720E-03 + ion-ion interaction : 0.124662E+01 0.311655E+00 + structure factors : 0.298245E-01 0.745612E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.416207E-01 0.104052E-01 + queue fft : 0.253835E+00 0.634587E-01 + queue fft (serial) : 0.182088E+00 0.455220E-01 + queue fft (message passing): 0.588276E-01 0.147069E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:06:35 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:24:21 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -207.51318592 -3.2D-01 1.51568 0.38820 0.02204 0.15848 955.1 +@ 9 -207.51318592 -3.2D-01 1.51568 0.38820 0.02204 0.15848 965.4 **************************************************** @@ -10510,7 +10517,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:06:35 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:24:21 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -10623,7 +10630,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:06:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:24:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2076510381E+03 -0.92505E-03 0.16277E+00 @@ -10664,7 +10671,7 @@ Time spent doing total step - 10 steepest descent iterations performed 280 -0.2076535724E+03 -0.89098E-09 0.63481E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:08:36 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:26:27 2011 <<< == Summary Of Results == @@ -10770,40 +10777,40 @@ mu = ( -0.0005, -0.0010, -0.0001 ) au == Timing == cputime in seconds - prologue : 0.274651E+01 - main loop : 0.118083E+03 - epilogue : 0.335360E-01 - total : 0.120863E+03 - cputime/step: 0.165615E+00 ( 713 evalulations, 279 linesearches) + prologue : 0.273545E+01 + main loop : 0.123685E+03 + epilogue : 0.351989E-01 + total : 0.126456E+03 + cputime/step: 0.173471E+00 ( 713 evalulations, 279 linesearches) Time spent doing total step - FFTs : 0.113659E+01 0.159409E-02 - dot products : 0.218318E+02 0.306196E-01 - geodesic : 0.196606E+02 0.275745E-01 - ffm_dgemm : 0.436883E+01 0.612738E-02 - fmf_dgemm : 0.135529E+02 0.190082E-01 - m_diagonalize : 0.307281E+00 0.430968E-03 + FFTs : 0.114222E+01 0.160199E-02 + dot products : 0.236746E+02 0.332042E-01 + geodesic : 0.203768E+02 0.285790E-01 + ffm_dgemm : 0.431651E+01 0.605402E-02 + fmf_dgemm : 0.140652E+02 0.197268E-01 + m_diagonalize : 0.312402E+00 0.438152E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223831E+01 0.313928E-02 - local pseudopotentials : 0.525951E-03 0.737660E-06 - non-local pseudopotentials : 0.260676E+02 0.365604E-01 - hartree potentials : 0.890882E-01 0.124948E-03 - ion-ion interaction : 0.826534E+01 0.115923E-01 - structure factors : 0.725806E+00 0.101796E-02 - phase factors : 0.579357E-04 0.812563E-07 - masking and packing : 0.301858E+01 0.423363E-02 - queue fft : 0.459754E+02 0.644816E-01 - queue fft (serial) : 0.324739E+02 0.455454E-01 - queue fft (message passing): 0.112025E+02 0.157118E-01 + exchange correlation : 0.223319E+01 0.313210E-02 + local pseudopotentials : 0.547886E-03 0.768423E-06 + non-local pseudopotentials : 0.290931E+02 0.408037E-01 + hartree potentials : 0.988548E-01 0.138646E-03 + ion-ion interaction : 0.827087E+01 0.116001E-01 + structure factors : 0.780410E+00 0.109454E-02 + phase factors : 0.603199E-04 0.846001E-07 + masking and packing : 0.292260E+01 0.409902E-02 + queue fft : 0.464302E+02 0.651195E-01 + queue fft (serial) : 0.325401E+02 0.456383E-01 + queue fft (message passing): 0.114437E+02 0.160501E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:08:36 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:26:27 2011 <<< Line search: step= 1.00 grad=-1.1D-01 hess=-3.2D-02 energy= -207.653572 mode=negative new step= 2.00 predicted energy= -207.857394 @@ -10822,7 +10829,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:08:36 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:26:27 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -10997,7 +11004,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:08:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:26:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2077533627E+03 -0.89798E-03 0.16248E+00 @@ -11011,7 +11018,7 @@ Time spent doing total step - 10 steepest descent iterations performed 90 -0.2077555082E+03 -0.87623E-09 0.32098E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:04 2011 <<< == Summary Of Results == @@ -11117,40 +11124,40 @@ mu = ( -0.0001, -0.0002, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.309017E+01 - main loop : 0.328106E+02 - epilogue : 0.348768E-01 - total : 0.359356E+02 - cputime/step: 0.150507E+00 ( 218 evalulations, 87 linesearches) + prologue : 0.307266E+01 + main loop : 0.341213E+02 + epilogue : 0.376260E-01 + total : 0.372316E+02 + cputime/step: 0.156520E+00 ( 218 evalulations, 87 linesearches) Time spent doing total step - FFTs : 0.262840E+00 0.120569E-02 - dot products : 0.675939E+01 0.310064E-01 - geodesic : 0.666922E+01 0.305928E-01 - ffm_dgemm : 0.115197E+01 0.528428E-02 - fmf_dgemm : 0.438842E+01 0.201304E-01 - m_diagonalize : 0.960407E-01 0.440554E-03 + FFTs : 0.264935E+00 0.121530E-02 + dot products : 0.715675E+01 0.328291E-01 + geodesic : 0.682620E+01 0.313129E-01 + ffm_dgemm : 0.113717E+01 0.521637E-02 + fmf_dgemm : 0.449654E+01 0.206263E-01 + m_diagonalize : 0.980225E-01 0.449644E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.771096E+00 0.353714E-02 - local pseudopotentials : 0.544786E-03 0.249902E-05 - non-local pseudopotentials : 0.802964E+01 0.368332E-01 - hartree potentials : 0.308061E-01 0.141312E-03 - ion-ion interaction : 0.266134E+01 0.122080E-01 - structure factors : 0.225509E+00 0.103444E-02 - phase factors : 0.619888E-04 0.284352E-06 - masking and packing : 0.997463E+00 0.457552E-02 - queue fft : 0.996008E+01 0.456884E-01 - queue fft (serial) : 0.542888E+01 0.249031E-01 - queue fft (message passing): 0.372565E+01 0.170901E-01 + exchange correlation : 0.769512E+00 0.352987E-02 + local pseudopotentials : 0.559807E-03 0.256792E-05 + non-local pseudopotentials : 0.874520E+01 0.401156E-01 + hartree potentials : 0.341821E-01 0.156798E-03 + ion-ion interaction : 0.265927E+01 0.121985E-01 + structure factors : 0.240747E+00 0.110434E-02 + phase factors : 0.679493E-04 0.311694E-06 + masking and packing : 0.954808E+00 0.437985E-02 + queue fft : 0.100178E+02 0.459534E-01 + queue fft (serial) : 0.536740E+01 0.246211E-01 + queue fft (message passing): 0.377152E+01 0.173006E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:04 2011 <<< -------- Step 10 @@ -11241,7 +11248,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:12 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:04 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -11329,12 +11336,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2077555082E+03 -0.40897E-09 0.44121E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:06 2011 <<< == Summary Of Results == @@ -11517,44 +11524,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220944E+00 - main loop : 0.554802E+01 - epilogue : 0.358210E-01 - total : 0.580479E+01 - cputime/step: 0.138701E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223905E+00 + main loop : 0.559613E+01 + epilogue : 0.368500E-01 + total : 0.585688E+01 + cputime/step: 0.139903E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.340765E-01 0.851911E-02 - dot products : 0.324545E+00 0.811363E-01 - geodesic : 0.430517E-01 0.107629E-01 - ffm_dgemm : 0.131779E-01 0.329447E-02 - fmf_dgemm : 0.398753E-01 0.996882E-02 - m_diagonalize : 0.241303E-02 0.603259E-03 + FFTs : 0.336454E-01 0.841135E-02 + dot products : 0.358500E+00 0.896250E-01 + geodesic : 0.459590E-01 0.114897E-01 + ffm_dgemm : 0.133882E-01 0.334704E-02 + fmf_dgemm : 0.420823E-01 0.105206E-01 + m_diagonalize : 0.234127E-02 0.585318E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141778E-01 0.354445E-02 - local pseudopotentials : 0.415039E-02 0.103760E-02 - non-local pseudopotentials : 0.540420E+00 0.135105E+00 - hartree potentials : 0.601292E-03 0.150323E-03 - ion-ion interaction : 0.123895E+01 0.309737E+00 - structure factors : 0.310459E-01 0.776148E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.451322E-01 0.112830E-01 - queue fft : 0.180131E+00 0.450327E-01 - queue fft (serial) : 0.991020E-01 0.247755E-01 - queue fft (message passing): 0.667009E-01 0.166752E-01 + exchange correlation : 0.140960E-01 0.352401E-02 + local pseudopotentials : 0.445700E-02 0.111425E-02 + non-local pseudopotentials : 0.595109E+00 0.148777E+00 + hartree potentials : 0.715971E-03 0.178993E-03 + ion-ion interaction : 0.124016E+01 0.310041E+00 + structure factors : 0.316057E-01 0.790143E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.456312E-01 0.114078E-01 + queue fft : 0.189920E+00 0.474799E-01 + queue fft (serial) : 0.993204E-01 0.248301E-01 + queue fft (message passing): 0.736184E-01 0.184046E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:10 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -207.75550825 -2.4D-01 0.88515 0.38521 0.02276 0.17267 1117.8 +@ 10 -207.75550825 -2.4D-01 0.88515 0.38521 0.02276 0.17267 1134.9 **************************************************** @@ -11572,7 +11579,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:10 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -11685,7 +11692,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2078730587E+03 -0.45295E-03 0.84351E-01 @@ -11696,7 +11703,7 @@ Time spent doing total step 60 -0.2078743977E+03 -0.15385E-08 0.56158E-08 70 -0.2078743977E+03 -0.99131E-09 0.30220E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:09:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:27:36 2011 <<< == Summary Of Results == @@ -11802,40 +11809,40 @@ mu = ( 0.0000, -0.0001, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.307516E+01 - main loop : 0.218933E+02 - epilogue : 0.363400E-01 - total : 0.250048E+02 - cputime/step: 0.156381E+00 ( 140 evalulations, 62 linesearches) + prologue : 0.306142E+01 + main loop : 0.223914E+02 + epilogue : 0.370340E-01 + total : 0.254899E+02 + cputime/step: 0.159939E+00 ( 140 evalulations, 62 linesearches) Time spent doing total step - FFTs : 0.166885E+00 0.119203E-02 - dot products : 0.447799E+01 0.319857E-01 - geodesic : 0.446332E+01 0.318809E-01 - ffm_dgemm : 0.737425E+00 0.526732E-02 - fmf_dgemm : 0.300452E+01 0.214608E-01 - m_diagonalize : 0.691838E-01 0.494170E-03 + FFTs : 0.171197E+00 0.122283E-02 + dot products : 0.462039E+01 0.330028E-01 + geodesic : 0.452153E+01 0.322966E-01 + ffm_dgemm : 0.724579E+00 0.517557E-02 + fmf_dgemm : 0.305135E+01 0.217954E-01 + m_diagonalize : 0.695789E-01 0.496992E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.495867E+00 0.354191E-02 - local pseudopotentials : 0.560045E-03 0.400032E-05 - non-local pseudopotentials : 0.537406E+01 0.383862E-01 - hartree potentials : 0.203948E-01 0.145677E-03 - ion-ion interaction : 0.207341E+01 0.148101E-01 - structure factors : 0.167144E+00 0.119388E-02 - phase factors : 0.631809E-04 0.451292E-06 - masking and packing : 0.637455E+00 0.455325E-02 - queue fft : 0.638190E+01 0.455850E-01 - queue fft (serial) : 0.347019E+01 0.247870E-01 - queue fft (message passing): 0.238009E+01 0.170006E-01 + exchange correlation : 0.493973E+00 0.352838E-02 + local pseudopotentials : 0.576019E-03 0.411442E-05 + non-local pseudopotentials : 0.565990E+01 0.404278E-01 + hartree potentials : 0.222471E-01 0.158908E-03 + ion-ion interaction : 0.206810E+01 0.147721E-01 + structure factors : 0.172855E+00 0.123468E-02 + phase factors : 0.669956E-04 0.478540E-06 + masking and packing : 0.603827E+00 0.431305E-02 + queue fft : 0.635568E+01 0.453977E-01 + queue fft (serial) : 0.342950E+01 0.244964E-01 + queue fft (message passing): 0.237181E+01 0.169415E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:09:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:27:36 2011 <<< Line search: step= 1.00 grad=-7.7D-02 hess=-4.2D-02 energy= -207.874398 mode=negative new step= 2.00 predicted energy= -208.077643 @@ -11854,7 +11861,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:09:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:27:36 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -11967,7 +11974,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:09:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:27:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2079859908E+03 -0.43309E-03 0.84164E-01 @@ -11978,7 +11985,7 @@ Time spent doing total step 60 -0.2079871235E+03 -0.92216E-09 0.31410E-08 70 -0.2079871235E+03 -0.69755E-09 0.40920E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:08 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:01 2011 <<< == Summary Of Results == @@ -12084,40 +12091,40 @@ mu = ( 0.0001, 0.0000, 0.0002 ) au == Timing == cputime in seconds - prologue : 0.308701E+01 - main loop : 0.220405E+02 - epilogue : 0.354619E-01 - total : 0.251630E+02 - cputime/step: 0.156316E+00 ( 141 evalulations, 61 linesearches) + prologue : 0.305162E+01 + main loop : 0.224492E+02 + epilogue : 0.381150E-01 + total : 0.255390E+02 + cputime/step: 0.159215E+00 ( 141 evalulations, 61 linesearches) Time spent doing total step - FFTs : 0.170483E+00 0.120910E-02 - dot products : 0.445264E+01 0.315790E-01 - geodesic : 0.444067E+01 0.314941E-01 - ffm_dgemm : 0.749767E+00 0.531749E-02 - fmf_dgemm : 0.305064E+01 0.216357E-01 - m_diagonalize : 0.687652E-01 0.487696E-03 + FFTs : 0.169348E+00 0.120105E-02 + dot products : 0.456301E+01 0.323618E-01 + geodesic : 0.446051E+01 0.316348E-01 + ffm_dgemm : 0.720625E+00 0.511082E-02 + fmf_dgemm : 0.308438E+01 0.218751E-01 + m_diagonalize : 0.685315E-01 0.486039E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.507265E+00 0.359762E-02 - local pseudopotentials : 0.563860E-03 0.399901E-05 - non-local pseudopotentials : 0.534886E+01 0.379352E-01 - hartree potentials : 0.205398E-01 0.145672E-03 - ion-ion interaction : 0.208606E+01 0.147947E-01 - structure factors : 0.164058E+00 0.116353E-02 - phase factors : 0.619888E-04 0.439637E-06 - masking and packing : 0.675638E+00 0.479176E-02 - queue fft : 0.652398E+01 0.462693E-01 - queue fft (serial) : 0.354269E+01 0.251255E-01 - queue fft (message passing): 0.246098E+01 0.174537E-01 + exchange correlation : 0.502169E+00 0.356148E-02 + local pseudopotentials : 0.562906E-03 0.399224E-05 + non-local pseudopotentials : 0.568034E+01 0.402861E-01 + hartree potentials : 0.216095E-01 0.153259E-03 + ion-ion interaction : 0.206732E+01 0.146618E-01 + structure factors : 0.171465E+00 0.121607E-02 + phase factors : 0.536442E-04 0.380455E-06 + masking and packing : 0.609244E+00 0.432088E-02 + queue fft : 0.643203E+01 0.456173E-01 + queue fft (serial) : 0.347263E+01 0.246286E-01 + queue fft (message passing): 0.240044E+01 0.170244E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:01 2011 <<< -------- Step 11 @@ -12208,7 +12215,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:01 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -12296,12 +12303,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:08 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2079871235E+03 -0.30097E-09 0.31495E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:02 2011 <<< == Summary Of Results == @@ -12484,44 +12491,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.222670E+00 - main loop : 0.562941E+01 - epilogue : 0.356159E-01 - total : 0.588769E+01 - cputime/step: 0.140735E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223438E+00 + main loop : 0.566270E+01 + epilogue : 0.380819E-01 + total : 0.592422E+01 + cputime/step: 0.141567E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.329313E-01 0.823283E-02 - dot products : 0.356584E+00 0.891460E-01 - geodesic : 0.443585E-01 0.110896E-01 - ffm_dgemm : 0.140579E-01 0.351447E-02 - fmf_dgemm : 0.409245E-01 0.102311E-01 - m_diagonalize : 0.240088E-02 0.600219E-03 + FFTs : 0.334785E-01 0.836962E-02 + dot products : 0.432644E+00 0.108161E+00 + geodesic : 0.497508E-01 0.124377E-01 + ffm_dgemm : 0.133607E-01 0.334018E-02 + fmf_dgemm : 0.458708E-01 0.114677E-01 + m_diagonalize : 0.238276E-02 0.595689E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142791E-01 0.356978E-02 - local pseudopotentials : 0.443196E-02 0.110799E-02 - non-local pseudopotentials : 0.571759E+00 0.142940E+00 - hartree potentials : 0.570536E-03 0.142634E-03 - ion-ion interaction : 0.125369E+01 0.313422E+00 - structure factors : 0.329521E-01 0.823802E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.429320E-01 0.107330E-01 - queue fft : 0.183361E+00 0.458401E-01 - queue fft (serial) : 0.996468E-01 0.249117E-01 - queue fft (message passing): 0.684462E-01 0.171115E-01 + exchange correlation : 0.141904E-01 0.354761E-02 + local pseudopotentials : 0.439858E-02 0.109965E-02 + non-local pseudopotentials : 0.666137E+00 0.166534E+00 + hartree potentials : 0.651836E-03 0.162959E-03 + ion-ion interaction : 0.123943E+01 0.309858E+00 + structure factors : 0.320876E-01 0.802189E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.451939E-01 0.112985E-01 + queue fft : 0.188501E+00 0.471252E-01 + queue fft (serial) : 0.992403E-01 0.248101E-01 + queue fft (message passing): 0.723407E-01 0.180852E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:07 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -207.98712353 -2.3D-01 0.88000 0.34657 0.02224 0.17629 1173.8 +@ 11 -207.98712353 -2.3D-01 0.88000 0.34657 0.02224 0.17629 1191.9 **************************************************** @@ -12539,7 +12546,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -12652,7 +12659,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2080833320E+03 -0.37723E-03 0.72793E-01 @@ -12663,7 +12670,7 @@ Time spent doing total step 60 -0.2080842416E+03 -0.57098E-09 0.51231E-08 70 -0.2080842416E+03 -0.53907E-09 0.90615E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:10:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:33 2011 <<< == Summary Of Results == @@ -12769,40 +12776,40 @@ mu = ( 0.0001, 0.0000, 0.0002 ) au == Timing == cputime in seconds - prologue : 0.310137E+01 - main loop : 0.217722E+02 - epilogue : 0.356970E-01 - total : 0.249092E+02 - cputime/step: 0.153325E+00 ( 142 evalulations, 61 linesearches) + prologue : 0.305330E+01 + main loop : 0.226233E+02 + epilogue : 0.382059E-01 + total : 0.257148E+02 + cputime/step: 0.159319E+00 ( 142 evalulations, 61 linesearches) Time spent doing total step - FFTs : 0.170988E+00 0.120414E-02 - dot products : 0.446418E+01 0.314379E-01 - geodesic : 0.426507E+01 0.300357E-01 - ffm_dgemm : 0.748868E+00 0.527372E-02 - fmf_dgemm : 0.293935E+01 0.206996E-01 - m_diagonalize : 0.696802E-01 0.490706E-03 + FFTs : 0.171045E+00 0.120454E-02 + dot products : 0.476535E+01 0.335588E-01 + geodesic : 0.437319E+01 0.307971E-01 + ffm_dgemm : 0.735548E+00 0.517992E-02 + fmf_dgemm : 0.300595E+01 0.211687E-01 + m_diagonalize : 0.698445E-01 0.491863E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.504294E+00 0.355137E-02 - local pseudopotentials : 0.579119E-03 0.407830E-05 - non-local pseudopotentials : 0.536835E+01 0.378053E-01 - hartree potentials : 0.201781E-01 0.142099E-03 - ion-ion interaction : 0.208222E+01 0.146635E-01 - structure factors : 0.169373E+00 0.119277E-02 - phase factors : 0.529289E-04 0.372739E-06 - masking and packing : 0.670512E+00 0.472192E-02 - queue fft : 0.645431E+01 0.454529E-01 - queue fft (serial) : 0.354309E+01 0.249514E-01 - queue fft (message passing): 0.238614E+01 0.168038E-01 + exchange correlation : 0.500519E+00 0.352478E-02 + local pseudopotentials : 0.571012E-03 0.402121E-05 + non-local pseudopotentials : 0.587412E+01 0.413670E-01 + hartree potentials : 0.217285E-01 0.153018E-03 + ion-ion interaction : 0.206628E+01 0.145512E-01 + structure factors : 0.178005E+00 0.125356E-02 + phase factors : 0.569820E-04 0.401282E-06 + masking and packing : 0.628093E+00 0.442319E-02 + queue fft : 0.643947E+01 0.453484E-01 + queue fft (serial) : 0.346436E+01 0.243969E-01 + queue fft (message passing): 0.239847E+01 0.168906E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:10:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:33 2011 <<< Line search: step= 1.00 grad=-6.3D-02 hess=-3.4D-02 energy= -208.084242 mode=negative new step= 2.00 predicted energy= -208.249783 @@ -12821,7 +12828,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:10:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:33 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -12934,7 +12941,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:10:42 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2081627412E+03 -0.37846E-03 0.71953E-01 @@ -12945,7 +12952,7 @@ Time spent doing total step 60 -0.2081635992E+03 -0.58755E-09 0.35867E-08 70 -0.2081635992E+03 -0.33407E-09 0.73661E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:28:58 2011 <<< == Summary Of Results == @@ -13051,40 +13058,40 @@ mu = ( 0.0001, 0.0000, 0.0002 ) au == Timing == cputime in seconds - prologue : 0.308767E+01 - main loop : 0.223184E+02 - epilogue : 0.362382E-01 - total : 0.254423E+02 - cputime/step: 0.157172E+00 ( 142 evalulations, 61 linesearches) + prologue : 0.304819E+01 + main loop : 0.224880E+02 + epilogue : 0.369110E-01 + total : 0.255731E+02 + cputime/step: 0.158366E+00 ( 142 evalulations, 61 linesearches) Time spent doing total step - FFTs : 0.170371E+00 0.119980E-02 - dot products : 0.459753E+01 0.323770E-01 - geodesic : 0.435262E+01 0.306522E-01 - ffm_dgemm : 0.752722E+00 0.530086E-02 - fmf_dgemm : 0.297733E+01 0.209671E-01 - m_diagonalize : 0.699759E-01 0.492788E-03 + FFTs : 0.171038E+00 0.120449E-02 + dot products : 0.462722E+01 0.325860E-01 + geodesic : 0.436313E+01 0.307263E-01 + ffm_dgemm : 0.726739E+00 0.511788E-02 + fmf_dgemm : 0.300111E+01 0.211345E-01 + m_diagonalize : 0.697751E-01 0.491374E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.506190E+00 0.356472E-02 - local pseudopotentials : 0.689983E-03 0.485904E-05 - non-local pseudopotentials : 0.566306E+01 0.398807E-01 - hartree potentials : 0.210972E-01 0.148572E-03 - ion-ion interaction : 0.208342E+01 0.146720E-01 - structure factors : 0.172622E+00 0.121565E-02 - phase factors : 0.581741E-04 0.409677E-06 - masking and packing : 0.664499E+00 0.467957E-02 - queue fft : 0.652749E+01 0.459682E-01 - queue fft (serial) : 0.356897E+01 0.251336E-01 - queue fft (message passing): 0.242063E+01 0.170467E-01 + exchange correlation : 0.500829E+00 0.352697E-02 + local pseudopotentials : 0.570059E-03 0.401450E-05 + non-local pseudopotentials : 0.583788E+01 0.411118E-01 + hartree potentials : 0.216103E-01 0.152185E-03 + ion-ion interaction : 0.206666E+01 0.145539E-01 + structure factors : 0.175562E+00 0.123635E-02 + phase factors : 0.610352E-04 0.429825E-06 + masking and packing : 0.615836E+00 0.433687E-02 + queue fft : 0.639818E+01 0.450576E-01 + queue fft (serial) : 0.348935E+01 0.245729E-01 + queue fft (message passing): 0.234823E+01 0.165368E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:04 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:28:59 2011 <<< -------- Step 12 @@ -13175,7 +13182,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:04 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:28:59 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -13263,12 +13270,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:28:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2081635992E+03 -0.19452E-09 0.20431E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:00 2011 <<< == Summary Of Results == @@ -13451,44 +13458,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.222089E+00 - main loop : 0.562668E+01 - epilogue : 0.367081E-01 - total : 0.588548E+01 - cputime/step: 0.140667E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222909E+00 + main loop : 0.554612E+01 + epilogue : 0.384331E-01 + total : 0.580746E+01 + cputime/step: 0.138653E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.350528E-01 0.876319E-02 - dot products : 0.352825E+00 0.882062E-01 - geodesic : 0.440927E-01 0.110232E-01 - ffm_dgemm : 0.136101E-01 0.340253E-02 - fmf_dgemm : 0.402668E-01 0.100667E-01 - m_diagonalize : 0.228095E-02 0.570238E-03 + FFTs : 0.331936E-01 0.829840E-02 + dot products : 0.343118E+00 0.857796E-01 + geodesic : 0.445929E-01 0.111482E-01 + ffm_dgemm : 0.135877E-01 0.339693E-02 + fmf_dgemm : 0.402260E-01 0.100565E-01 + m_diagonalize : 0.236893E-02 0.592232E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142431E-01 0.356078E-02 - local pseudopotentials : 0.430417E-02 0.107604E-02 - non-local pseudopotentials : 0.582727E+00 0.145682E+00 - hartree potentials : 0.626087E-03 0.156522E-03 - ion-ion interaction : 0.125075E+01 0.312688E+00 - structure factors : 0.326154E-01 0.815386E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.439758E-01 0.109940E-01 - queue fft : 0.183164E+00 0.457910E-01 - queue fft (serial) : 0.999217E-01 0.249804E-01 - queue fft (message passing): 0.681212E-01 0.170303E-01 + exchange correlation : 0.141068E-01 0.352669E-02 + local pseudopotentials : 0.431919E-02 0.107980E-02 + non-local pseudopotentials : 0.564616E+00 0.141154E+00 + hartree potentials : 0.614643E-03 0.153661E-03 + ion-ion interaction : 0.123923E+01 0.309809E+00 + structure factors : 0.320153E-01 0.800383E-02 + phase factors : 0.672340E-04 0.168085E-04 + masking and packing : 0.442474E-01 0.110618E-01 + queue fft : 0.180935E+00 0.452338E-01 + queue fft (serial) : 0.985963E-01 0.246491E-01 + queue fft (message passing): 0.667055E-01 0.166764E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:10 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:04 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -208.16359918 -1.8D-01 0.78710 0.28867 0.02111 0.17001 1230.1 +@ 12 -208.16359918 -1.8D-01 0.78710 0.28867 0.02111 0.17001 1249.0 **************************************************** @@ -13506,7 +13513,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:10 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -13619,7 +13626,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:13 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2082335714E+03 -0.29545E-03 0.58683E-01 @@ -13629,7 +13636,7 @@ Time spent doing total step 50 -0.2082341733E+03 -0.30988E-08 0.72803E-08 60 -0.2082341733E+03 -0.78687E-09 0.25176E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:29 2011 <<< == Summary Of Results == @@ -13735,40 +13742,40 @@ mu = ( 0.0001, 0.0000, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.310457E+01 - main loop : 0.200536E+02 - epilogue : 0.370169E-01 - total : 0.231952E+02 - cputime/step: 0.159155E+00 ( 126 evalulations, 55 linesearches) + prologue : 0.304842E+01 + main loop : 0.211991E+02 + epilogue : 0.372181E-01 + total : 0.242847E+02 + cputime/step: 0.168246E+00 ( 126 evalulations, 55 linesearches) Time spent doing total step - FFTs : 0.152359E+00 0.120919E-02 - dot products : 0.403888E+01 0.320546E-01 - geodesic : 0.396653E+01 0.314804E-01 - ffm_dgemm : 0.691688E+00 0.548959E-02 - fmf_dgemm : 0.288560E+01 0.229015E-01 - m_diagonalize : 0.620053E-01 0.492105E-03 + FFTs : 0.155804E+00 0.123654E-02 + dot products : 0.452474E+01 0.359106E-01 + geodesic : 0.412569E+01 0.327436E-01 + ffm_dgemm : 0.681714E+00 0.541043E-02 + fmf_dgemm : 0.299540E+01 0.237730E-01 + m_diagonalize : 0.626278E-01 0.497046E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.449237E+00 0.356537E-02 - local pseudopotentials : 0.563860E-03 0.447508E-05 - non-local pseudopotentials : 0.506922E+01 0.402319E-01 - hartree potentials : 0.188248E-01 0.149403E-03 - ion-ion interaction : 0.178462E+01 0.141636E-01 - structure factors : 0.150525E+00 0.119464E-02 - phase factors : 0.598431E-04 0.474945E-06 - masking and packing : 0.601458E+00 0.477348E-02 - queue fft : 0.588554E+01 0.467106E-01 - queue fft (serial) : 0.320486E+01 0.254354E-01 - queue fft (message passing): 0.220865E+01 0.175289E-01 + exchange correlation : 0.444168E+00 0.352514E-02 + local pseudopotentials : 0.576973E-03 0.457915E-05 + non-local pseudopotentials : 0.574756E+01 0.456156E-01 + hartree potentials : 0.210142E-01 0.166779E-03 + ion-ion interaction : 0.177083E+01 0.140542E-01 + structure factors : 0.160495E+00 0.127377E-02 + phase factors : 0.600815E-04 0.476837E-06 + masking and packing : 0.582012E+00 0.461914E-02 + queue fft : 0.591984E+01 0.469829E-01 + queue fft (serial) : 0.314143E+01 0.249320E-01 + queue fft (message passing): 0.225659E+01 0.179095E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:29 2011 <<< Line search: step= 1.00 grad=-3.7D-02 hess=-3.4D-02 energy= -208.234173 mode=negative new step= 2.00 predicted energy= -208.372513 @@ -13787,7 +13794,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -13900,7 +13907,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:36 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2082877713E+03 -0.30087E-03 0.58196E-01 @@ -13910,7 +13917,7 @@ Time spent doing total step 50 -0.2082883807E+03 -0.19135E-08 0.78465E-08 60 -0.2082883807E+03 -0.95646E-09 0.33949E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:55 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:51 2011 <<< == Summary Of Results == @@ -14016,40 +14023,40 @@ mu = ( 0.0001, 0.0000, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.309499E+01 - main loop : 0.189255E+02 - epilogue : 0.362248E-01 - total : 0.220567E+02 - cputime/step: 0.156409E+00 ( 121 evalulations, 52 linesearches) + prologue : 0.304792E+01 + main loop : 0.191520E+02 + epilogue : 0.367711E-01 + total : 0.222366E+02 + cputime/step: 0.158281E+00 ( 121 evalulations, 52 linesearches) Time spent doing total step - FFTs : 0.144552E+00 0.119464E-02 - dot products : 0.391712E+01 0.323729E-01 - geodesic : 0.358448E+01 0.296238E-01 - ffm_dgemm : 0.657177E+00 0.543122E-02 - fmf_dgemm : 0.257778E+01 0.213040E-01 - m_diagonalize : 0.583303E-01 0.482069E-03 + FFTs : 0.147032E+00 0.121514E-02 + dot products : 0.407899E+01 0.337107E-01 + geodesic : 0.359525E+01 0.297128E-01 + ffm_dgemm : 0.642630E+00 0.531099E-02 + fmf_dgemm : 0.258899E+01 0.213966E-01 + m_diagonalize : 0.586925E-01 0.485062E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.429910E+00 0.355298E-02 - local pseudopotentials : 0.866890E-03 0.716438E-05 - non-local pseudopotentials : 0.482529E+01 0.398785E-01 - hartree potentials : 0.177982E-01 0.147092E-03 - ion-ion interaction : 0.178613E+01 0.147614E-01 - structure factors : 0.149448E+00 0.123511E-02 - phase factors : 0.538826E-04 0.445311E-06 - masking and packing : 0.568166E+00 0.469559E-02 - queue fft : 0.557504E+01 0.460747E-01 - queue fft (serial) : 0.305730E+01 0.252670E-01 - queue fft (message passing): 0.206151E+01 0.170373E-01 + exchange correlation : 0.426637E+00 0.352593E-02 + local pseudopotentials : 0.630140E-03 0.520777E-05 + non-local pseudopotentials : 0.507353E+01 0.419300E-01 + hartree potentials : 0.189753E-01 0.156820E-03 + ion-ion interaction : 0.177150E+01 0.146405E-01 + structure factors : 0.150045E+00 0.124004E-02 + phase factors : 0.650883E-04 0.537920E-06 + masking and packing : 0.536369E+00 0.443280E-02 + queue fft : 0.547313E+01 0.452325E-01 + queue fft (serial) : 0.298488E+01 0.246685E-01 + queue fft (message passing): 0.201218E+01 0.166296E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:11:55 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:51 2011 <<< -------- Step 13 @@ -14140,7 +14147,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:11:55 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:51 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -14228,12 +14235,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:11:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:29:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2082883807E+03 -0.45740E-09 0.41113E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:11:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:29:52 2011 <<< == Summary Of Results == @@ -14416,44 +14423,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223040E+00 - main loop : 0.563251E+01 - epilogue : 0.370190E-01 - total : 0.589257E+01 - cputime/step: 0.140813E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223292E+00 + main loop : 0.553514E+01 + epilogue : 0.367951E-01 + total : 0.579523E+01 + cputime/step: 0.138379E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.355892E-01 0.889730E-02 - dot products : 0.350489E+00 0.876222E-01 - geodesic : 0.438099E-01 0.109525E-01 - ffm_dgemm : 0.151229E-01 0.378072E-02 - fmf_dgemm : 0.404937E-01 0.101234E-01 - m_diagonalize : 0.240612E-02 0.601530E-03 + FFTs : 0.330460E-01 0.826150E-02 + dot products : 0.358521E+00 0.896303E-01 + geodesic : 0.429182E-01 0.107296E-01 + ffm_dgemm : 0.136759E-01 0.341898E-02 + fmf_dgemm : 0.392463E-01 0.981158E-02 + m_diagonalize : 0.232005E-02 0.580013E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142951E-01 0.357378E-02 - local pseudopotentials : 0.507593E-02 0.126898E-02 - non-local pseudopotentials : 0.569082E+00 0.142270E+00 - hartree potentials : 0.626802E-03 0.156701E-03 - ion-ion interaction : 0.125414E+01 0.313535E+00 - structure factors : 0.332630E-01 0.831574E-02 - phase factors : 0.567436E-04 0.141859E-04 - masking and packing : 0.468137E-01 0.117034E-01 - queue fft : 0.185123E+00 0.462809E-01 - queue fft (serial) : 0.102242E+00 0.255604E-01 - queue fft (message passing): 0.682139E-01 0.170535E-01 + exchange correlation : 0.141068E-01 0.352669E-02 + local pseudopotentials : 0.440192E-02 0.110048E-02 + non-local pseudopotentials : 0.567909E+00 0.141977E+00 + hartree potentials : 0.636339E-03 0.159085E-03 + ion-ion interaction : 0.123887E+01 0.309716E+00 + structure factors : 0.321305E-01 0.803262E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.437696E-01 0.109424E-01 + queue fft : 0.174500E+00 0.436249E-01 + queue fft (serial) : 0.980752E-01 0.245188E-01 + queue fft (message passing): 0.618391E-01 0.154598E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:01 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:29:57 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -208.28838074 -1.2D-01 0.77721 0.30190 0.01424 0.10854 1281.3 +@ 13 -208.28838074 -1.2D-01 0.77721 0.30190 0.01424 0.10854 1301.4 **************************************************** @@ -14471,7 +14478,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:01 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:29:57 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -14584,7 +14591,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2083287116E+03 -0.54707E-03 0.90439E-01 @@ -14594,7 +14601,7 @@ Time spent doing total step 50 -0.2083298301E+03 -0.83895E-09 0.29683E-08 60 -0.2083298301E+03 -0.76803E-09 0.72030E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:23 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:19 2011 <<< == Summary Of Results == @@ -14700,40 +14707,40 @@ mu = ( 0.0001, 0.0000, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.311367E+01 - main loop : 0.189247E+02 - epilogue : 0.383592E-01 - total : 0.220768E+02 - cputime/step: 0.161750E+00 ( 117 evalulations, 51 linesearches) + prologue : 0.305290E+01 + main loop : 0.194703E+02 + epilogue : 0.367270E-01 + total : 0.225599E+02 + cputime/step: 0.166412E+00 ( 117 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.142191E+00 0.121531E-02 - dot products : 0.392139E+01 0.335162E-01 - geodesic : 0.368255E+01 0.314748E-01 - ffm_dgemm : 0.652021E+00 0.557283E-02 - fmf_dgemm : 0.262742E+01 0.224565E-01 - m_diagonalize : 0.583119E-01 0.498393E-03 + FFTs : 0.145216E+00 0.124116E-02 + dot products : 0.407284E+01 0.348106E-01 + geodesic : 0.376017E+01 0.321382E-01 + ffm_dgemm : 0.636585E+00 0.544090E-02 + fmf_dgemm : 0.269197E+01 0.230083E-01 + m_diagonalize : 0.593419E-01 0.507196E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.416725E+00 0.356176E-02 - local pseudopotentials : 0.738859E-03 0.631504E-05 - non-local pseudopotentials : 0.487164E+01 0.416379E-01 - hartree potentials : 0.179782E-01 0.153660E-03 - ion-ion interaction : 0.178166E+01 0.152279E-01 - structure factors : 0.151409E+00 0.129410E-02 - phase factors : 0.567436E-04 0.484988E-06 - masking and packing : 0.562465E+00 0.480739E-02 - queue fft : 0.548959E+01 0.469196E-01 - queue fft (serial) : 0.297896E+01 0.254612E-01 - queue fft (message passing): 0.206274E+01 0.176302E-01 + exchange correlation : 0.412345E+00 0.352432E-02 + local pseudopotentials : 0.598907E-03 0.511887E-05 + non-local pseudopotentials : 0.518561E+01 0.443215E-01 + hartree potentials : 0.197155E-01 0.168509E-03 + ion-ion interaction : 0.177212E+01 0.151464E-01 + structure factors : 0.154794E+00 0.132302E-02 + phase factors : 0.720024E-04 0.615405E-06 + masking and packing : 0.521901E+00 0.446069E-02 + queue fft : 0.545022E+01 0.465830E-01 + queue fft (serial) : 0.291415E+01 0.249072E-01 + queue fft (message passing): 0.205046E+01 0.175253E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:23 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:19 2011 <<< Line search: step= 1.00 grad=-3.5D-02 hess=-6.9D-03 energy= -208.329830 mode=negative new step= 2.00 predicted energy= -208.385101 @@ -14752,7 +14759,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -14867,7 +14874,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2083762714E+03 -0.54752E-03 0.91210E-01 @@ -14877,7 +14884,7 @@ Time spent doing total step 50 -0.2083773684E+03 -0.26441E-08 0.19277E-07 60 -0.2083773684E+03 -0.95181E-09 0.43620E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:46 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:42 2011 <<< == Summary Of Results == @@ -14983,40 +14990,40 @@ mu = ( 0.0001, 0.0000, 0.0001 ) au == Timing == cputime in seconds - prologue : 0.312331E+01 - main loop : 0.194961E+02 - epilogue : 0.364180E-01 - total : 0.226558E+02 - cputime/step: 0.157226E+00 ( 124 evalulations, 54 linesearches) + prologue : 0.306004E+01 + main loop : 0.198951E+02 + epilogue : 0.381169E-01 + total : 0.229933E+02 + cputime/step: 0.160445E+00 ( 124 evalulations, 54 linesearches) Time spent doing total step - FFTs : 0.148670E+00 0.119895E-02 - dot products : 0.405471E+01 0.326993E-01 - geodesic : 0.380570E+01 0.306912E-01 - ffm_dgemm : 0.684384E+00 0.551922E-02 - fmf_dgemm : 0.270423E+01 0.218083E-01 - m_diagonalize : 0.611961E-01 0.493517E-03 + FFTs : 0.150020E+00 0.120984E-02 + dot products : 0.415527E+01 0.335102E-01 + geodesic : 0.383768E+01 0.309490E-01 + ffm_dgemm : 0.661408E+00 0.533394E-02 + fmf_dgemm : 0.274812E+01 0.221623E-01 + m_diagonalize : 0.619488E-01 0.499587E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.441011E+00 0.355654E-02 - local pseudopotentials : 0.646114E-03 0.521060E-05 - non-local pseudopotentials : 0.491529E+01 0.396395E-01 - hartree potentials : 0.184300E-01 0.148629E-03 - ion-ion interaction : 0.178101E+01 0.143630E-01 - structure factors : 0.156178E+00 0.125950E-02 - phase factors : 0.629425E-04 0.507601E-06 - masking and packing : 0.579536E+00 0.467368E-02 - queue fft : 0.571637E+01 0.460998E-01 - queue fft (serial) : 0.313095E+01 0.252496E-01 - queue fft (message passing): 0.211512E+01 0.170575E-01 + exchange correlation : 0.437803E+00 0.353067E-02 + local pseudopotentials : 0.575066E-03 0.463763E-05 + non-local pseudopotentials : 0.518699E+01 0.418306E-01 + hartree potentials : 0.196590E-01 0.158541E-03 + ion-ion interaction : 0.177070E+01 0.142799E-01 + structure factors : 0.156934E+00 0.126560E-02 + phase factors : 0.638962E-04 0.515292E-06 + masking and packing : 0.555174E+00 0.447721E-02 + queue fft : 0.567263E+01 0.457470E-01 + queue fft (serial) : 0.308004E+01 0.248390E-01 + queue fft (message passing): 0.209536E+01 0.168981E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:46 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:42 2011 <<< -------- Step 14 @@ -15107,7 +15114,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:42 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -15195,12 +15202,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2083773684E+03 -0.29600E-09 0.45927E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:12:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:30:43 2011 <<< == Summary Of Results == @@ -15383,44 +15390,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220957E+00 - main loop : 0.565372E+01 - epilogue : 0.402899E-01 - total : 0.591496E+01 - cputime/step: 0.141343E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222672E+00 + main loop : 0.563075E+01 + epilogue : 0.372100E-01 + total : 0.589063E+01 + cputime/step: 0.140769E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.344288E-01 0.860721E-02 - dot products : 0.376852E+00 0.942130E-01 - geodesic : 0.798020E-01 0.199505E-01 - ffm_dgemm : 0.143089E-01 0.357723E-02 - fmf_dgemm : 0.404758E-01 0.101190E-01 - m_diagonalize : 0.237989E-02 0.594974E-03 + FFTs : 0.323918E-01 0.809795E-02 + dot products : 0.391705E+00 0.979262E-01 + geodesic : 0.858297E-01 0.214574E-01 + ffm_dgemm : 0.156062E-01 0.390154E-02 + fmf_dgemm : 0.437520E-01 0.109380E-01 + m_diagonalize : 0.260997E-02 0.652492E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141218E-01 0.353044E-02 - local pseudopotentials : 0.446606E-02 0.111651E-02 - non-local pseudopotentials : 0.582030E+00 0.145507E+00 - hartree potentials : 0.588417E-03 0.147104E-03 - ion-ion interaction : 0.124391E+01 0.310978E+00 - structure factors : 0.331252E-01 0.828129E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.458164E-01 0.114541E-01 - queue fft : 0.181103E+00 0.452757E-01 - queue fft (serial) : 0.100141E+00 0.250353E-01 - queue fft (message passing): 0.662057E-01 0.165514E-01 + exchange correlation : 0.141070E-01 0.352675E-02 + local pseudopotentials : 0.444698E-02 0.111175E-02 + non-local pseudopotentials : 0.597959E+00 0.149490E+00 + hartree potentials : 0.614405E-03 0.153601E-03 + ion-ion interaction : 0.123758E+01 0.309394E+00 + structure factors : 0.335107E-01 0.837767E-02 + phase factors : 0.662804E-04 0.165701E-04 + masking and packing : 0.441434E-01 0.110359E-01 + queue fft : 0.184499E+00 0.461248E-01 + queue fft (serial) : 0.995984E-01 0.248996E-01 + queue fft (message passing): 0.686064E-01 0.171516E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:12:52 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:30:48 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -208.37736837 -8.9D-02 0.90081 0.31166 0.01014 0.06645 1331.9 +@ 14 -208.37736837 -8.9D-02 0.90081 0.31166 0.01014 0.06645 1352.8 **************************************************** @@ -15438,7 +15445,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:12:52 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:30:48 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -15551,7 +15558,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:12:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:30:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084088040E+03 -0.13386E-02 0.25306E+00 @@ -15579,7 +15586,7 @@ Time spent doing total step 180 -0.2084166003E+03 -0.15540E-08 0.54327E-08 190 -0.2084166003E+03 -0.84924E-09 0.39061E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:09 2011 <<< == Summary Of Results == @@ -15685,40 +15692,40 @@ mu = ( 0.0455, -0.0135, 0.0665 ) au == Timing == cputime in seconds - prologue : 0.312087E+01 - main loop : 0.741988E+02 - epilogue : 0.359092E-01 - total : 0.773556E+02 - cputime/step: 0.153939E+00 ( 482 evalulations, 182 linesearches) + prologue : 0.304665E+01 + main loop : 0.774633E+02 + epilogue : 0.371079E-01 + total : 0.805471E+02 + cputime/step: 0.160712E+00 ( 482 evalulations, 182 linesearches) Time spent doing total step - FFTs : 0.578226E+00 0.119964E-02 - dot products : 0.162979E+02 0.338130E-01 - geodesic : 0.136855E+02 0.283931E-01 - ffm_dgemm : 0.303808E+01 0.630308E-02 - fmf_dgemm : 0.963299E+01 0.199855E-01 - m_diagonalize : 0.202326E+00 0.419764E-03 + FFTs : 0.583062E+00 0.120967E-02 + dot products : 0.175845E+02 0.364824E-01 + geodesic : 0.141678E+02 0.293938E-01 + ffm_dgemm : 0.298154E+01 0.618577E-02 + fmf_dgemm : 0.995102E+01 0.206453E-01 + m_diagonalize : 0.203841E+00 0.422908E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.171849E+01 0.356533E-02 - local pseudopotentials : 0.609159E-03 0.126382E-05 - non-local pseudopotentials : 0.195707E+02 0.406030E-01 - hartree potentials : 0.649619E-01 0.134776E-03 - ion-ion interaction : 0.565759E+01 0.117377E-01 - structure factors : 0.533552E+00 0.110695E-02 + exchange correlation : 0.170041E+01 0.352781E-02 + local pseudopotentials : 0.597954E-03 0.124057E-05 + non-local pseudopotentials : 0.214775E+02 0.445591E-01 + hartree potentials : 0.697858E-01 0.144784E-03 + ion-ion interaction : 0.560454E+01 0.116277E-01 + structure factors : 0.557927E+00 0.115752E-02 phase factors : 0.629425E-04 0.130586E-06 - masking and packing : 0.225843E+01 0.468554E-02 - queue fft : 0.224796E+02 0.466382E-01 - queue fft (serial) : 0.122061E+02 0.253239E-01 - queue fft (message passing): 0.842703E+01 0.174835E-01 + masking and packing : 0.214336E+01 0.444680E-02 + queue fft : 0.225566E+02 0.467980E-01 + queue fft (serial) : 0.120054E+02 0.249075E-01 + queue fft (message passing): 0.855495E+01 0.177489E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:09 2011 <<< Line search: step= 1.00 grad=-4.3D-02 hess= 3.9D-03 energy= -208.416600 mode=restrict new step= 4.00 predicted energy= -208.487981 @@ -15737,7 +15744,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:09 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -15850,7 +15857,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:12 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084061733E+03 -0.12029E-01 0.22315E+01 @@ -15865,7 +15872,7 @@ Time spent doing total step 90 -0.2084419703E+03 -0.10610E-08 0.40174E-08 100 -0.2084419703E+03 -0.82657E-09 0.66222E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:48 2011 <<< == Summary Of Results == @@ -15971,40 +15978,40 @@ mu = ( 0.0603, 0.0231, 0.0821 ) au == Timing == cputime in seconds - prologue : 0.308598E+01 - main loop : 0.360384E+02 - epilogue : 0.363550E-01 - total : 0.391607E+02 - cputime/step: 0.165314E+00 ( 218 evalulations, 92 linesearches) + prologue : 0.304927E+01 + main loop : 0.360819E+02 + epilogue : 0.368741E-01 + total : 0.391681E+02 + cputime/step: 0.165514E+00 ( 218 evalulations, 92 linesearches) Time spent doing total step - FFTs : 0.264311E+00 0.121244E-02 - dot products : 0.788551E+01 0.361721E-01 - geodesic : 0.774687E+01 0.355361E-01 - ffm_dgemm : 0.132522E+01 0.607897E-02 - fmf_dgemm : 0.497975E+01 0.228429E-01 - m_diagonalize : 0.102485E+00 0.470117E-03 + FFTs : 0.261020E+00 0.119734E-02 + dot products : 0.793101E+01 0.363808E-01 + geodesic : 0.779636E+01 0.357631E-01 + ffm_dgemm : 0.127934E+01 0.586852E-02 + fmf_dgemm : 0.499983E+01 0.229350E-01 + m_diagonalize : 0.103010E+00 0.472522E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.777323E+00 0.356570E-02 - local pseudopotentials : 0.578165E-03 0.265213E-05 - non-local pseudopotentials : 0.916733E+01 0.420520E-01 - hartree potentials : 0.317125E-01 0.145470E-03 - ion-ion interaction : 0.297341E+01 0.136395E-01 - structure factors : 0.266488E+00 0.122242E-02 - phase factors : 0.650883E-04 0.298570E-06 - masking and packing : 0.103434E+01 0.474468E-02 - queue fft : 0.102401E+02 0.469729E-01 - queue fft (serial) : 0.555486E+01 0.254810E-01 - queue fft (message passing): 0.384113E+01 0.176199E-01 + exchange correlation : 0.768868E+00 0.352692E-02 + local pseudopotentials : 0.583887E-03 0.267838E-05 + non-local pseudopotentials : 0.937876E+01 0.430218E-01 + hartree potentials : 0.326278E-01 0.149669E-03 + ion-ion interaction : 0.294954E+01 0.135300E-01 + structure factors : 0.269774E+00 0.123750E-02 + phase factors : 0.700951E-04 0.321537E-06 + masking and packing : 0.971452E+00 0.445620E-02 + queue fft : 0.996078E+01 0.456917E-01 + queue fft (serial) : 0.539805E+01 0.247617E-01 + queue fft (message passing): 0.369928E+01 0.169692E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:48 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:48 2011 <<< -------- Step 15 @@ -16095,7 +16102,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:48 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -16183,12 +16190,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:49 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084419703E+03 -0.24018E-09 0.47609E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:14:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:32:49 2011 <<< == Summary Of Results == @@ -16371,44 +16378,44 @@ Translation force removed: ( -0.00021 -0.00012 0.00022) == Timing == cputime in seconds - prologue : 0.223015E+00 - main loop : 0.574610E+01 - epilogue : 0.359199E-01 - total : 0.600503E+01 - cputime/step: 0.143652E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.222884E+00 + main loop : 0.562538E+01 + epilogue : 0.369430E-01 + total : 0.588521E+01 + cputime/step: 0.140635E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.327339E-01 0.818348E-02 - dot products : 0.413716E+00 0.103429E+00 - geodesic : 0.862000E-01 0.215500E-01 - ffm_dgemm : 0.146270E-01 0.365674E-02 - fmf_dgemm : 0.440741E-01 0.110185E-01 - m_diagonalize : 0.236797E-02 0.591993E-03 + FFTs : 0.336945E-01 0.842363E-02 + dot products : 0.381151E+00 0.952879E-01 + geodesic : 0.909939E-01 0.227485E-01 + ffm_dgemm : 0.145962E-01 0.364906E-02 + fmf_dgemm : 0.468857E-01 0.117214E-01 + m_diagonalize : 0.242186E-02 0.605464E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142839E-01 0.357097E-02 - local pseudopotentials : 0.475097E-02 0.118774E-02 - non-local pseudopotentials : 0.629366E+00 0.157342E+00 - hartree potentials : 0.650167E-03 0.162542E-03 - ion-ion interaction : 0.124244E+01 0.310610E+00 - structure factors : 0.340483E-01 0.851208E-02 - phase factors : 0.658035E-04 0.164509E-04 - masking and packing : 0.445659E-01 0.111415E-01 - queue fft : 0.185947E+00 0.464867E-01 - queue fft (serial) : 0.101693E+00 0.254232E-01 - queue fft (message passing): 0.690885E-01 0.172721E-01 + exchange correlation : 0.141428E-01 0.353569E-02 + local pseudopotentials : 0.445080E-02 0.111270E-02 + non-local pseudopotentials : 0.581039E+00 0.145260E+00 + hartree potentials : 0.657082E-03 0.164270E-03 + ion-ion interaction : 0.123783E+01 0.309456E+00 + structure factors : 0.331316E-01 0.828290E-02 + phase factors : 0.677109E-04 0.169277E-04 + masking and packing : 0.458596E-01 0.114649E-01 + queue fft : 0.191054E+00 0.477634E-01 + queue fft (serial) : 0.100068E+00 0.250171E-01 + queue fft (message passing): 0.736139E-01 0.184035E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:14:54 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:32:54 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -208.44197029 -6.5D-02 1.08417 0.40581 0.02176 0.06709 1454.5 +@ 15 -208.44197029 -6.5D-02 1.08417 0.40581 0.02176 0.06709 1478.4 **************************************************** @@ -16426,7 +16433,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:14:54 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:32:54 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -16541,7 +16548,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:14:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:32:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2084941943E+03 -0.77606E-03 0.16981E+00 @@ -16553,7 +16560,7 @@ Time spent doing total step 70 -0.2084961640E+03 -0.24074E-08 0.80330E-08 80 -0.2084961640E+03 -0.97532E-09 0.13197E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:24 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:24 2011 <<< == Summary Of Results == @@ -16659,40 +16666,40 @@ mu = ( 0.0668, -0.0029, 0.0998 ) au == Timing == cputime in seconds - prologue : 0.310333E+01 - main loop : 0.268657E+02 - epilogue : 0.361140E-01 - total : 0.300051E+02 - cputime/step: 0.162822E+00 ( 165 evalulations, 73 linesearches) + prologue : 0.306117E+01 + main loop : 0.276503E+02 + epilogue : 0.373259E-01 + total : 0.307488E+02 + cputime/step: 0.167577E+00 ( 165 evalulations, 73 linesearches) Time spent doing total step - FFTs : 0.199438E+00 0.120871E-02 - dot products : 0.574290E+01 0.348055E-01 - geodesic : 0.565833E+01 0.342929E-01 - ffm_dgemm : 0.939871E+00 0.569619E-02 - fmf_dgemm : 0.378110E+01 0.229158E-01 - m_diagonalize : 0.824132E-01 0.499474E-03 + FFTs : 0.202144E+00 0.122512E-02 + dot products : 0.600162E+01 0.363734E-01 + geodesic : 0.576507E+01 0.349398E-01 + ffm_dgemm : 0.914657E+00 0.554338E-02 + fmf_dgemm : 0.386796E+01 0.234422E-01 + m_diagonalize : 0.835879E-01 0.506593E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.588984E+00 0.356960E-02 - local pseudopotentials : 0.608921E-03 0.369043E-05 - non-local pseudopotentials : 0.676551E+01 0.410031E-01 - hartree potentials : 0.250084E-01 0.151566E-03 - ion-ion interaction : 0.237828E+01 0.144138E-01 - structure factors : 0.205073E+00 0.124287E-02 - phase factors : 0.658035E-04 0.398809E-06 - masking and packing : 0.787716E+00 0.477404E-02 - queue fft : 0.770525E+01 0.466985E-01 - queue fft (serial) : 0.418796E+01 0.253816E-01 - queue fft (message passing): 0.289786E+01 0.175628E-01 + exchange correlation : 0.582532E+00 0.353050E-02 + local pseudopotentials : 0.581026E-03 0.352137E-05 + non-local pseudopotentials : 0.728121E+01 0.441286E-01 + hartree potentials : 0.279000E-01 0.169091E-03 + ion-ion interaction : 0.235858E+01 0.142944E-01 + structure factors : 0.214086E+00 0.129749E-02 + phase factors : 0.650883E-04 0.394474E-06 + masking and packing : 0.744998E+00 0.451514E-02 + queue fft : 0.763539E+01 0.462751E-01 + queue fft (serial) : 0.408623E+01 0.247650E-01 + queue fft (message passing): 0.288211E+01 0.174674E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:24 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:25 2011 <<< Line search: step= 1.00 grad=-6.4D-02 hess= 1.0D-02 energy= -208.496164 mode=downhill new step= 3.21 predicted energy= -208.545093 @@ -16711,7 +16718,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:24 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:25 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -16824,7 +16831,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:27 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:28 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085049447E+03 -0.38310E-02 0.80418E+00 @@ -16838,7 +16845,7 @@ Time spent doing total step 80 -0.2085142401E+03 -0.59708E-09 0.26591E-08 90 -0.2085142401E+03 -0.46103E-09 0.56940E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:57 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:33:58 2011 <<< == Summary Of Results == @@ -16944,40 +16951,40 @@ mu = ( 0.0550, -0.0639, 0.1223 ) au == Timing == cputime in seconds - prologue : 0.308113E+01 - main loop : 0.300477E+02 - epilogue : 0.407009E-01 - total : 0.331695E+02 - cputime/step: 0.155688E+00 ( 193 evalulations, 81 linesearches) + prologue : 0.305672E+01 + main loop : 0.308207E+02 + epilogue : 0.360439E-01 + total : 0.339135E+02 + cputime/step: 0.159693E+00 ( 193 evalulations, 81 linesearches) Time spent doing total step - FFTs : 0.234260E+00 0.121378E-02 - dot products : 0.638208E+01 0.330678E-01 - geodesic : 0.589609E+01 0.305497E-01 - ffm_dgemm : 0.118365E+01 0.613291E-02 - fmf_dgemm : 0.407712E+01 0.211250E-01 - m_diagonalize : 0.915463E-01 0.474333E-03 + FFTs : 0.232029E+00 0.120222E-02 + dot products : 0.678467E+01 0.351537E-01 + geodesic : 0.593357E+01 0.307439E-01 + ffm_dgemm : 0.115757E+01 0.599776E-02 + fmf_dgemm : 0.410826E+01 0.212863E-01 + m_diagonalize : 0.918827E-01 0.476076E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.687131E+00 0.356027E-02 - local pseudopotentials : 0.662088E-03 0.343051E-05 - non-local pseudopotentials : 0.745397E+01 0.386216E-01 - hartree potentials : 0.270691E-01 0.140254E-03 - ion-ion interaction : 0.267290E+01 0.138492E-01 - structure factors : 0.230050E+00 0.119197E-02 - phase factors : 0.567436E-04 0.294008E-06 - masking and packing : 0.937305E+00 0.485650E-02 - queue fft : 0.892388E+01 0.462377E-01 - queue fft (serial) : 0.489028E+01 0.253382E-01 - queue fft (message passing): 0.332095E+01 0.172070E-01 + exchange correlation : 0.681324E+00 0.353017E-02 + local pseudopotentials : 0.615835E-03 0.319086E-05 + non-local pseudopotentials : 0.808853E+01 0.419095E-01 + hartree potentials : 0.281084E-01 0.145639E-03 + ion-ion interaction : 0.265562E+01 0.137597E-01 + structure factors : 0.239722E+00 0.124208E-02 + phase factors : 0.610352E-04 0.316244E-06 + masking and packing : 0.870470E+00 0.451021E-02 + queue fft : 0.880623E+01 0.456281E-01 + queue fft (serial) : 0.476314E+01 0.246795E-01 + queue fft (message passing): 0.328257E+01 0.170081E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:15:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:33:58 2011 <<< -------- Step 16 @@ -17068,7 +17075,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:15:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:33:58 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -17156,12 +17163,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:15:58 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:33:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085142401E+03 -0.68226E-10 0.21189E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:15:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:00 2011 <<< == Summary Of Results == @@ -17344,44 +17351,44 @@ Translation force removed: ( 0.00002 0.00030 -0.00025) == Timing == cputime in seconds - prologue : 0.223558E+00 - main loop : 0.559940E+01 - epilogue : 0.360301E-01 - total : 0.585899E+01 - cputime/step: 0.139985E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223741E+00 + main loop : 0.561289E+01 + epilogue : 0.359311E-01 + total : 0.587256E+01 + cputime/step: 0.140322E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.333579E-01 0.833946E-02 - dot products : 0.363374E+00 0.908436E-01 - geodesic : 0.799792E-01 0.199948E-01 - ffm_dgemm : 0.148990E-01 0.372475E-02 - fmf_dgemm : 0.430670E-01 0.107667E-01 - m_diagonalize : 0.241089E-02 0.602722E-03 + FFTs : 0.340235E-01 0.850588E-02 + dot products : 0.383150E+00 0.957875E-01 + geodesic : 0.884540E-01 0.221135E-01 + ffm_dgemm : 0.139019E-01 0.347549E-02 + fmf_dgemm : 0.419006E-01 0.104752E-01 + m_diagonalize : 0.240684E-02 0.601709E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141633E-01 0.354081E-02 - local pseudopotentials : 0.476193E-02 0.119048E-02 - non-local pseudopotentials : 0.541752E+00 0.135438E+00 - hartree potentials : 0.596762E-03 0.149190E-03 - ion-ion interaction : 0.123476E+01 0.308689E+00 - structure factors : 0.337770E-01 0.844425E-02 - phase factors : 0.557899E-04 0.139475E-04 - masking and packing : 0.494456E-01 0.123614E-01 - queue fft : 0.188591E+00 0.471477E-01 - queue fft (serial) : 0.101076E+00 0.252689E-01 - queue fft (message passing): 0.731812E-01 0.182953E-01 + exchange correlation : 0.141184E-01 0.352961E-02 + local pseudopotentials : 0.463700E-02 0.115925E-02 + non-local pseudopotentials : 0.583424E+00 0.145856E+00 + hartree potentials : 0.636816E-03 0.159204E-03 + ion-ion interaction : 0.123725E+01 0.309312E+00 + structure factors : 0.332170E-01 0.830424E-02 + phase factors : 0.598431E-04 0.149608E-04 + masking and packing : 0.458620E-01 0.114655E-01 + queue fft : 0.185105E+00 0.462763E-01 + queue fft (serial) : 0.989444E-01 0.247361E-01 + queue fft (message passing): 0.697007E-01 0.174252E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:16:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:04 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -208.51424013 -7.2D-02 0.88848 0.29631 0.01605 0.05204 1523.5 +@ 16 -208.51424013 -7.2D-02 0.88848 0.29631 0.01605 0.05204 1549.0 **************************************************** @@ -17399,7 +17406,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:16:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -17514,7 +17521,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085417490E+03 -0.36097E-02 0.69386E+00 @@ -17527,7 +17534,7 @@ Time spent doing total step 70 -0.2085514259E+03 -0.36183E-08 0.14414E-07 80 -0.2085514259E+03 -0.61337E-09 0.89093E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:16:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:36 2011 <<< == Summary Of Results == @@ -17633,40 +17640,40 @@ mu = ( 0.0686, -0.0442, 0.1313 ) au == Timing == cputime in seconds - prologue : 0.308042E+01 - main loop : 0.278808E+02 - epilogue : 0.392010E-01 - total : 0.310004E+02 - cputime/step: 0.154037E+00 ( 181 evalulations, 77 linesearches) + prologue : 0.306213E+01 + main loop : 0.289993E+02 + epilogue : 0.362599E-01 + total : 0.320977E+02 + cputime/step: 0.160217E+00 ( 181 evalulations, 77 linesearches) Time spent doing total step - FFTs : 0.222551E+00 0.122957E-02 - dot products : 0.593750E+01 0.328039E-01 - geodesic : 0.575589E+01 0.318005E-01 - ffm_dgemm : 0.112503E+01 0.621564E-02 - fmf_dgemm : 0.383614E+01 0.211942E-01 - m_diagonalize : 0.862098E-01 0.476297E-03 + FFTs : 0.217608E+00 0.120226E-02 + dot products : 0.650876E+01 0.359600E-01 + geodesic : 0.588606E+01 0.325197E-01 + ffm_dgemm : 0.109540E+01 0.605192E-02 + fmf_dgemm : 0.389685E+01 0.215296E-01 + m_diagonalize : 0.864861E-01 0.477824E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.639440E+00 0.353282E-02 - local pseudopotentials : 0.590086E-03 0.326014E-05 - non-local pseudopotentials : 0.672938E+01 0.371789E-01 - hartree potentials : 0.251865E-01 0.139152E-03 - ion-ion interaction : 0.235470E+01 0.130094E-01 - structure factors : 0.205750E+00 0.113674E-02 - phase factors : 0.553131E-04 0.305597E-06 - masking and packing : 0.880258E+00 0.486331E-02 - queue fft : 0.829418E+01 0.458242E-01 - queue fft (serial) : 0.455419E+01 0.251613E-01 - queue fft (message passing): 0.308914E+01 0.170671E-01 + exchange correlation : 0.638601E+00 0.352818E-02 + local pseudopotentials : 0.638962E-03 0.353018E-05 + non-local pseudopotentials : 0.751414E+01 0.415146E-01 + hartree potentials : 0.273063E-01 0.150864E-03 + ion-ion interaction : 0.235847E+01 0.130302E-01 + structure factors : 0.218318E+00 0.120617E-02 + phase factors : 0.610352E-04 0.337211E-06 + masking and packing : 0.797037E+00 0.440352E-02 + queue fft : 0.819579E+01 0.452806E-01 + queue fft (serial) : 0.445669E+01 0.246226E-01 + queue fft (message passing): 0.303515E+01 0.167688E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:16:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:36 2011 <<< Line search: step= 1.00 grad=-7.0D-02 hess= 3.3D-02 energy= -208.551426 mode=accept new step= 1.00 predicted energy= -208.551426 @@ -17760,7 +17767,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:16:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:36 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -17848,12 +17855,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:37 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085514259E+03 -0.33886E-09 0.41761E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:16:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:34:38 2011 <<< == Summary Of Results == @@ -18036,44 +18043,44 @@ Translation force removed: ( -0.00020 0.00007 0.00000) == Timing == cputime in seconds - prologue : 0.224873E+00 - main loop : 0.559849E+01 - epilogue : 0.404360E-01 - total : 0.586380E+01 - cputime/step: 0.139962E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223917E+00 + main loop : 0.552445E+01 + epilogue : 0.371120E-01 + total : 0.578548E+01 + cputime/step: 0.138111E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.341773E-01 0.854433E-02 - dot products : 0.348264E+00 0.870659E-01 - geodesic : 0.438392E-01 0.109598E-01 - ffm_dgemm : 0.144718E-01 0.361794E-02 - fmf_dgemm : 0.400658E-01 0.100164E-01 - m_diagonalize : 0.232697E-02 0.581741E-03 + FFTs : 0.329723E-01 0.824308E-02 + dot products : 0.334388E+00 0.835969E-01 + geodesic : 0.442879E-01 0.110720E-01 + ffm_dgemm : 0.136802E-01 0.342005E-02 + fmf_dgemm : 0.405664E-01 0.101416E-01 + m_diagonalize : 0.230908E-02 0.577271E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141783E-01 0.354457E-02 - local pseudopotentials : 0.500751E-02 0.125188E-02 - non-local pseudopotentials : 0.568640E+00 0.142160E+00 - hartree potentials : 0.619173E-03 0.154793E-03 - ion-ion interaction : 0.123402E+01 0.308505E+00 - structure factors : 0.337157E-01 0.842893E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.471051E-01 0.117763E-01 - queue fft : 0.183265E+00 0.458162E-01 - queue fft (serial) : 0.100642E+00 0.251604E-01 - queue fft (message passing): 0.680025E-01 0.170006E-01 + exchange correlation : 0.141160E-01 0.352901E-02 + local pseudopotentials : 0.444031E-02 0.111008E-02 + non-local pseudopotentials : 0.547840E+00 0.136960E+00 + hartree potentials : 0.624895E-03 0.156224E-03 + ion-ion interaction : 0.123758E+01 0.309396E+00 + structure factors : 0.324190E-01 0.810474E-02 + phase factors : 0.560284E-04 0.140071E-04 + masking and packing : 0.455232E-01 0.113808E-01 + queue fft : 0.177576E+00 0.443941E-01 + queue fft (serial) : 0.985754E-01 0.246438E-01 + queue fft (message passing): 0.642865E-01 0.160716E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:16:40 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:34:42 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -208.55142588 -3.7D-02 0.96704 0.32184 0.00857 0.02256 1560.4 +@ 17 -208.55142588 -3.7D-02 0.96704 0.32184 0.00857 0.02256 1586.9 **************************************************** @@ -18091,7 +18098,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:16:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:34:42 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -18206,7 +18213,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:16:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:34:45 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085631239E+03 -0.39400E-03 0.73949E-01 @@ -18217,7 +18224,7 @@ Time spent doing total step 60 -0.2085641011E+03 -0.37053E-08 0.13094E-07 70 -0.2085641011E+03 -0.81305E-09 0.42415E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:07 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:09 2011 <<< == Summary Of Results == @@ -18323,40 +18330,40 @@ mu = ( 0.0633, -0.0516, 0.1275 ) au == Timing == cputime in seconds - prologue : 0.309299E+01 - main loop : 0.232892E+02 - epilogue : 0.366149E-01 - total : 0.264188E+02 - cputime/step: 0.155262E+00 ( 150 evalulations, 66 linesearches) + prologue : 0.306815E+01 + main loop : 0.242178E+02 + epilogue : 0.357280E-01 + total : 0.273217E+02 + cputime/step: 0.161452E+00 ( 150 evalulations, 66 linesearches) Time spent doing total step - FFTs : 0.181889E+00 0.121260E-02 - dot products : 0.469366E+01 0.312911E-01 - geodesic : 0.490129E+01 0.326753E-01 - ffm_dgemm : 0.856457E+00 0.570971E-02 - fmf_dgemm : 0.340451E+01 0.226967E-01 - m_diagonalize : 0.751705E-01 0.501137E-03 + FFTs : 0.183159E+00 0.122106E-02 + dot products : 0.513550E+01 0.342367E-01 + geodesic : 0.497630E+01 0.331753E-01 + ffm_dgemm : 0.826736E+00 0.551157E-02 + fmf_dgemm : 0.345182E+01 0.230121E-01 + m_diagonalize : 0.748210E-01 0.498807E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.531089E+00 0.354060E-02 - local pseudopotentials : 0.730038E-03 0.486692E-05 - non-local pseudopotentials : 0.555115E+01 0.370077E-01 - hartree potentials : 0.207648E-01 0.138432E-03 - ion-ion interaction : 0.206102E+01 0.137402E-01 - structure factors : 0.170824E+00 0.113883E-02 - phase factors : 0.588894E-04 0.392596E-06 - masking and packing : 0.753774E+00 0.502516E-02 - queue fft : 0.696679E+01 0.464453E-01 - queue fft (serial) : 0.377658E+01 0.251772E-01 - queue fft (message passing): 0.265357E+01 0.176905E-01 + exchange correlation : 0.529480E+00 0.352986E-02 + local pseudopotentials : 0.606060E-03 0.404040E-05 + non-local pseudopotentials : 0.622912E+01 0.415275E-01 + hartree potentials : 0.225675E-01 0.150450E-03 + ion-ion interaction : 0.206530E+01 0.137687E-01 + structure factors : 0.183505E+00 0.122337E-02 + phase factors : 0.631809E-04 0.421206E-06 + masking and packing : 0.685061E+00 0.456707E-02 + queue fft : 0.689780E+01 0.459853E-01 + queue fft (serial) : 0.372729E+01 0.248486E-01 + queue fft (message passing): 0.259728E+01 0.173152E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:07 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:10 2011 <<< Line search: step= 1.00 grad=-3.2D-02 hess= 1.9D-02 energy= -208.564101 mode=downhill new step= 0.83 predicted energy= -208.564653 @@ -18375,7 +18382,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:07 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:10 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -18488,7 +18495,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:10 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:13 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085654012E+03 -0.12785E-04 0.21454E-02 @@ -18498,7 +18505,7 @@ Time spent doing total step 50 -0.2085654328E+03 -0.19203E-08 0.96736E-08 60 -0.2085654328E+03 -0.80428E-09 0.11298E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:32 2011 <<< == Summary Of Results == @@ -18604,40 +18611,40 @@ mu = ( 0.0642, -0.0507, 0.1282 ) au == Timing == cputime in seconds - prologue : 0.306592E+01 - main loop : 0.186001E+02 - epilogue : 0.357649E-01 - total : 0.217018E+02 - cputime/step: 0.153720E+00 ( 121 evalulations, 53 linesearches) + prologue : 0.304749E+01 + main loop : 0.193559E+02 + epilogue : 0.368788E-01 + total : 0.224403E+02 + cputime/step: 0.159966E+00 ( 121 evalulations, 53 linesearches) Time spent doing total step - FFTs : 0.150185E+00 0.124120E-02 - dot products : 0.368445E+01 0.304500E-01 - geodesic : 0.381812E+01 0.315547E-01 - ffm_dgemm : 0.688160E+00 0.568727E-02 - fmf_dgemm : 0.265796E+01 0.219666E-01 - m_diagonalize : 0.609043E-01 0.503341E-03 + FFTs : 0.146526E+00 0.121096E-02 + dot products : 0.410024E+01 0.338863E-01 + geodesic : 0.385673E+01 0.318738E-01 + ffm_dgemm : 0.651536E+00 0.538459E-02 + fmf_dgemm : 0.267000E+01 0.220661E-01 + m_diagonalize : 0.598094E-01 0.494293E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.428583E+00 0.354201E-02 - local pseudopotentials : 0.679016E-03 0.561170E-05 - non-local pseudopotentials : 0.433123E+01 0.357953E-01 - hartree potentials : 0.166907E-01 0.137940E-03 - ion-ion interaction : 0.176663E+01 0.146002E-01 - structure factors : 0.138771E+00 0.114687E-02 - phase factors : 0.529289E-04 0.437429E-06 - masking and packing : 0.621064E+00 0.513276E-02 - queue fft : 0.561225E+01 0.463823E-01 - queue fft (serial) : 0.305792E+01 0.252721E-01 - queue fft (message passing): 0.213080E+01 0.176099E-01 + exchange correlation : 0.426936E+00 0.352840E-02 + local pseudopotentials : 0.585079E-03 0.483537E-05 + non-local pseudopotentials : 0.496935E+01 0.410690E-01 + hartree potentials : 0.194187E-01 0.160485E-03 + ion-ion interaction : 0.176938E+01 0.146230E-01 + structure factors : 0.152144E+00 0.125739E-02 + phase factors : 0.600815E-04 0.496541E-06 + masking and packing : 0.540571E+00 0.446753E-02 + queue fft : 0.547950E+01 0.452851E-01 + queue fft (serial) : 0.299069E+01 0.247165E-01 + queue fft (message passing): 0.202363E+01 0.167242E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:32 2011 <<< -------- Step 18 @@ -18728,7 +18735,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:32 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -18816,12 +18823,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:29 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085654328E+03 -0.40083E-09 0.37172E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:17:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:35:33 2011 <<< == Summary Of Results == @@ -19004,44 +19011,44 @@ Translation force removed: ( -0.00014 0.00006 0.00006) == Timing == cputime in seconds - prologue : 0.222708E+00 - main loop : 0.556162E+01 - epilogue : 0.361221E-01 - total : 0.582045E+01 - cputime/step: 0.139041E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224974E+00 + main loop : 0.557990E+01 + epilogue : 0.360999E-01 + total : 0.584097E+01 + cputime/step: 0.139497E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.335209E-01 0.838023E-02 - dot products : 0.354075E+00 0.885187E-01 - geodesic : 0.432329E-01 0.108082E-01 - ffm_dgemm : 0.142999E-01 0.357497E-02 - fmf_dgemm : 0.397992E-01 0.994980E-02 - m_diagonalize : 0.230026E-02 0.575066E-03 + FFTs : 0.337577E-01 0.843942E-02 + dot products : 0.356918E+00 0.892294E-01 + geodesic : 0.468392E-01 0.117098E-01 + ffm_dgemm : 0.140178E-01 0.350446E-02 + fmf_dgemm : 0.428698E-01 0.107175E-01 + m_diagonalize : 0.235319E-02 0.588298E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141380E-01 0.353450E-02 - local pseudopotentials : 0.493598E-02 0.123399E-02 - non-local pseudopotentials : 0.563685E+00 0.140921E+00 - hartree potentials : 0.628948E-03 0.157237E-03 - ion-ion interaction : 0.123351E+01 0.308378E+00 - structure factors : 0.346837E-01 0.867093E-02 - phase factors : 0.607967E-04 0.151992E-04 - masking and packing : 0.449326E-01 0.112332E-01 - queue fft : 0.180488E+00 0.451220E-01 - queue fft (serial) : 0.100319E+00 0.250798E-01 - queue fft (message passing): 0.657051E-01 0.164263E-01 + exchange correlation : 0.141070E-01 0.352675E-02 + local pseudopotentials : 0.479364E-02 0.119841E-02 + non-local pseudopotentials : 0.588398E+00 0.147099E+00 + hartree potentials : 0.681639E-03 0.170410E-03 + ion-ion interaction : 0.123632E+01 0.309081E+00 + structure factors : 0.331535E-01 0.828838E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.462611E-01 0.115653E-01 + queue fft : 0.186390E+00 0.465975E-01 + queue fft (serial) : 0.995231E-01 0.248808E-01 + queue fft (message passing): 0.706270E-01 0.176567E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:17:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:35:38 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -208.56543285 -1.4D-02 0.92389 0.25255 0.00242 0.00649 1614.4 +@ 18 -208.56543285 -1.4D-02 0.92389 0.25255 0.00242 0.00649 1642.5 **************************************************** @@ -19059,7 +19066,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:17:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:35:38 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -19174,7 +19181,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:17:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:35:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085880731E+03 -0.11861E-02 0.21018E+00 @@ -19188,7 +19195,7 @@ Time spent doing total step 80 -0.2085915476E+03 -0.23331E-09 0.19896E-08 90 -0.2085915476E+03 -0.26688E-09 0.22754E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:08 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:36:12 2011 <<< == Summary Of Results == @@ -19294,40 +19301,40 @@ mu = ( 0.0443, -0.0712, 0.1204 ) au == Timing == cputime in seconds - prologue : 0.308109E+01 - main loop : 0.304181E+02 - epilogue : 0.399170E-01 - total : 0.335391E+02 - cputime/step: 0.154407E+00 ( 197 evalulations, 81 linesearches) + prologue : 0.305908E+01 + main loop : 0.314786E+02 + epilogue : 0.377090E-01 + total : 0.345753E+02 + cputime/step: 0.159790E+00 ( 197 evalulations, 81 linesearches) Time spent doing total step - FFTs : 0.241403E+00 0.122540E-02 - dot products : 0.616067E+01 0.312724E-01 - geodesic : 0.607024E+01 0.308134E-01 - ffm_dgemm : 0.117939E+01 0.598677E-02 - fmf_dgemm : 0.429155E+01 0.217845E-01 - m_diagonalize : 0.906708E-01 0.460258E-03 + FFTs : 0.237488E+00 0.120552E-02 + dot products : 0.669417E+01 0.339806E-01 + geodesic : 0.617091E+01 0.313244E-01 + ffm_dgemm : 0.114524E+01 0.581340E-02 + fmf_dgemm : 0.435941E+01 0.221290E-01 + m_diagonalize : 0.907626E-01 0.460724E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.697275E+00 0.353947E-02 - local pseudopotentials : 0.569820E-03 0.289249E-05 - non-local pseudopotentials : 0.743649E+01 0.377487E-01 - hartree potentials : 0.271778E-01 0.137958E-03 - ion-ion interaction : 0.264975E+01 0.134505E-01 - structure factors : 0.219040E+00 0.111188E-02 - phase factors : 0.660419E-04 0.335238E-06 - masking and packing : 0.972801E+00 0.493807E-02 - queue fft : 0.917032E+01 0.465499E-01 - queue fft (serial) : 0.497904E+01 0.252743E-01 - queue fft (message passing): 0.347679E+01 0.176487E-01 + exchange correlation : 0.695137E+00 0.352861E-02 + local pseudopotentials : 0.613928E-03 0.311638E-05 + non-local pseudopotentials : 0.828145E+01 0.420378E-01 + hartree potentials : 0.297136E-01 0.150831E-03 + ion-ion interaction : 0.265595E+01 0.134820E-01 + structure factors : 0.233120E+00 0.118335E-02 + phase factors : 0.627041E-04 0.318295E-06 + masking and packing : 0.878374E+00 0.445875E-02 + queue fft : 0.900635E+01 0.457175E-01 + queue fft (serial) : 0.488233E+01 0.247834E-01 + queue fft (message passing): 0.336757E+01 0.170943E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:08 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:12 2011 <<< Line search: step= 1.00 grad=-4.5D-02 hess= 1.9D-02 energy= -208.591548 mode=downhill new step= 1.17 predicted energy= -208.592133 @@ -19346,7 +19353,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:08 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -19461,7 +19468,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:16 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085925602E+03 -0.36305E-04 0.65220E-02 @@ -19472,7 +19479,7 @@ Time spent doing total step 60 -0.2085926651E+03 -0.82557E-09 0.17600E-08 70 -0.2085926651E+03 -0.61232E-09 0.11364E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:36:39 2011 <<< == Summary Of Results == @@ -19578,40 +19585,40 @@ mu = ( 0.0412, -0.0742, 0.1187 ) au == Timing == cputime in seconds - prologue : 0.310501E+01 - main loop : 0.220567E+02 - epilogue : 0.369349E-01 - total : 0.251987E+02 - cputime/step: 0.155329E+00 ( 142 evalulations, 61 linesearches) + prologue : 0.306483E+01 + main loop : 0.233861E+02 + epilogue : 0.377090E-01 + total : 0.264887E+02 + cputime/step: 0.164691E+00 ( 142 evalulations, 61 linesearches) Time spent doing total step - FFTs : 0.177652E+00 0.125107E-02 - dot products : 0.438741E+01 0.308972E-01 - geodesic : 0.432794E+01 0.304785E-01 - ffm_dgemm : 0.773866E+00 0.544976E-02 - fmf_dgemm : 0.311023E+01 0.219030E-01 - m_diagonalize : 0.681124E-01 0.479665E-03 + FFTs : 0.172986E+00 0.121821E-02 + dot products : 0.497762E+01 0.350537E-01 + geodesic : 0.444427E+01 0.312976E-01 + ffm_dgemm : 0.761868E+00 0.536527E-02 + fmf_dgemm : 0.320977E+01 0.226040E-01 + m_diagonalize : 0.692453E-01 0.487643E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.502372E+00 0.353783E-02 - local pseudopotentials : 0.738859E-03 0.520323E-05 - non-local pseudopotentials : 0.545111E+01 0.383881E-01 - hartree potentials : 0.205226E-01 0.144525E-03 - ion-ion interaction : 0.206090E+01 0.145134E-01 - structure factors : 0.170865E+00 0.120327E-02 - phase factors : 0.560284E-04 0.394566E-06 - masking and packing : 0.690592E+00 0.486332E-02 - queue fft : 0.659004E+01 0.464087E-01 - queue fft (serial) : 0.358852E+01 0.252713E-01 - queue fft (message passing): 0.248873E+01 0.175263E-01 + exchange correlation : 0.502040E+00 0.353549E-02 + local pseudopotentials : 0.599146E-03 0.421934E-05 + non-local pseudopotentials : 0.632347E+01 0.445315E-01 + hartree potentials : 0.219610E-01 0.154655E-03 + ion-ion interaction : 0.207365E+01 0.146032E-01 + structure factors : 0.182782E+00 0.128720E-02 + phase factors : 0.631809E-04 0.444936E-06 + masking and packing : 0.630006E+00 0.443666E-02 + queue fft : 0.661718E+01 0.465999E-01 + queue fft (serial) : 0.355954E+01 0.250672E-01 + queue fft (message passing): 0.249776E+01 0.175898E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:39 2011 <<< -------- Step 19 @@ -19702,7 +19709,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:39 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -19790,12 +19797,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:33 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085926651E+03 -0.33324E-09 0.31876E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:18:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:36:40 2011 <<< == Summary Of Results == @@ -19978,44 +19985,44 @@ Translation force removed: ( -0.00006 0.00002 0.00012) == Timing == cputime in seconds - prologue : 0.220958E+00 - main loop : 0.558700E+01 - epilogue : 0.364780E-01 - total : 0.584444E+01 - cputime/step: 0.139675E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.226448E+00 + main loop : 0.560675E+01 + epilogue : 0.361531E-01 + total : 0.586935E+01 + cputime/step: 0.140169E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.343606E-01 0.859016E-02 - dot products : 0.357863E+00 0.894657E-01 - geodesic : 0.451841E-01 0.112960E-01 - ffm_dgemm : 0.142519E-01 0.356299E-02 - fmf_dgemm : 0.411756E-01 0.102939E-01 - m_diagonalize : 0.232601E-02 0.581503E-03 + FFTs : 0.335691E-01 0.839227E-02 + dot products : 0.355850E+00 0.889626E-01 + geodesic : 0.473256E-01 0.118314E-01 + ffm_dgemm : 0.147934E-01 0.369835E-02 + fmf_dgemm : 0.433948E-01 0.108487E-01 + m_diagonalize : 0.239897E-02 0.599742E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141292E-01 0.353229E-02 - local pseudopotentials : 0.500035E-02 0.125009E-02 - non-local pseudopotentials : 0.584415E+00 0.146104E+00 - hartree potentials : 0.606060E-03 0.151515E-03 - ion-ion interaction : 0.123376E+01 0.308441E+00 - structure factors : 0.343814E-01 0.859535E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.454693E-01 0.113673E-01 - queue fft : 0.183972E+00 0.459930E-01 - queue fft (serial) : 0.100876E+00 0.252191E-01 - queue fft (message passing): 0.686386E-01 0.171596E-01 + exchange correlation : 0.141752E-01 0.354379E-02 + local pseudopotentials : 0.464344E-02 0.116086E-02 + non-local pseudopotentials : 0.572834E+00 0.143209E+00 + hartree potentials : 0.700951E-03 0.175238E-03 + ion-ion interaction : 0.124407E+01 0.311017E+00 + structure factors : 0.331368E-01 0.828421E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.461628E-01 0.115407E-01 + queue fft : 0.191159E+00 0.477898E-01 + queue fft (serial) : 0.101193E+00 0.252982E-01 + queue fft (message passing): 0.729749E-01 0.182437E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:18:39 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:36:45 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -208.59266514 -2.7D-02 0.78248 0.21269 0.00575 0.01409 1679.0 +@ 19 -208.59266514 -2.7D-02 0.78248 0.21269 0.00575 0.01409 1709.5 **************************************************** @@ -20033,7 +20040,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:18:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:36:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -20148,7 +20155,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:18:42 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:36:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086155554E+03 -0.34530E-02 0.58382E+00 @@ -20162,7 +20169,7 @@ Time spent doing total step 80 -0.2086264359E+03 -0.51665E-09 0.14564E-08 90 -0.2086264359E+03 -0.56149E-09 0.55135E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:19:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:37:18 2011 <<< == Summary Of Results == @@ -20268,40 +20275,40 @@ mu = ( 0.0168, -0.0557, 0.0878 ) au == Timing == cputime in seconds - prologue : 0.308124E+01 - main loop : 0.294654E+02 - epilogue : 0.367091E-01 - total : 0.325834E+02 - cputime/step: 0.153466E+00 ( 192 evalulations, 81 linesearches) + prologue : 0.307951E+01 + main loop : 0.306536E+02 + epilogue : 0.371408E-01 + total : 0.337702E+02 + cputime/step: 0.159654E+00 ( 192 evalulations, 81 linesearches) Time spent doing total step - FFTs : 0.239231E+00 0.124599E-02 - dot products : 0.611090E+01 0.318276E-01 - geodesic : 0.600653E+01 0.312840E-01 - ffm_dgemm : 0.119885E+01 0.624403E-02 - fmf_dgemm : 0.402135E+01 0.209445E-01 - m_diagonalize : 0.912540E-01 0.475281E-03 + FFTs : 0.230447E+00 0.120024E-02 + dot products : 0.678646E+01 0.353462E-01 + geodesic : 0.610357E+01 0.317894E-01 + ffm_dgemm : 0.114420E+01 0.595936E-02 + fmf_dgemm : 0.403525E+01 0.210169E-01 + m_diagonalize : 0.911415E-01 0.474695E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.679220E+00 0.353760E-02 - local pseudopotentials : 0.669003E-03 0.348439E-05 - non-local pseudopotentials : 0.694756E+01 0.361852E-01 - hartree potentials : 0.257618E-01 0.134176E-03 - ion-ion interaction : 0.264950E+01 0.137995E-01 - structure factors : 0.215788E+00 0.112390E-02 - phase factors : 0.562668E-04 0.293056E-06 - masking and packing : 0.980124E+00 0.510481E-02 - queue fft : 0.892556E+01 0.464873E-01 - queue fft (serial) : 0.484239E+01 0.252208E-01 - queue fft (message passing): 0.338215E+01 0.176153E-01 + exchange correlation : 0.680903E+00 0.354637E-02 + local pseudopotentials : 0.594139E-03 0.309447E-05 + non-local pseudopotentials : 0.793939E+01 0.413510E-01 + hartree potentials : 0.278027E-01 0.144806E-03 + ion-ion interaction : 0.266846E+01 0.138982E-01 + structure factors : 0.234396E+00 0.122081E-02 + phase factors : 0.667572E-04 0.347694E-06 + masking and packing : 0.845352E+00 0.440288E-02 + queue fft : 0.871939E+01 0.454135E-01 + queue fft (serial) : 0.476967E+01 0.248420E-01 + queue fft (message passing): 0.321113E+01 0.167246E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:19:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:37:19 2011 <<< Line search: step= 1.00 grad=-4.5D-02 hess= 1.1D-02 energy= -208.626436 mode=downhill new step= 2.04 predicted energy= -208.638251 @@ -20320,7 +20327,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:19:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:37:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -20435,7 +20442,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:19:15 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:37:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2085910546E+03 -0.35117E-02 0.63444E+00 @@ -20448,7 +20455,7 @@ Time spent doing total step 70 -0.2085997474E+03 -0.21835E-08 0.73569E-08 80 -0.2085997474E+03 -0.86314E-09 0.13272E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:19:41 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:37:50 2011 <<< == Summary Of Results == @@ -20554,40 +20561,40 @@ mu = ( 0.0162, -0.0116, 0.0637 ) au == Timing == cputime in seconds - prologue : 0.307491E+01 - main loop : 0.270618E+02 - epilogue : 0.405781E-01 - total : 0.301773E+02 - cputime/step: 0.153760E+00 ( 176 evalulations, 74 linesearches) + prologue : 0.308409E+01 + main loop : 0.282587E+02 + epilogue : 0.380721E-01 + total : 0.313808E+02 + cputime/step: 0.160561E+00 ( 176 evalulations, 74 linesearches) Time spent doing total step - FFTs : 0.215151E+00 0.122245E-02 - dot products : 0.542537E+01 0.308259E-01 - geodesic : 0.536357E+01 0.304748E-01 - ffm_dgemm : 0.109790E+01 0.623808E-02 - fmf_dgemm : 0.386355E+01 0.219520E-01 - m_diagonalize : 0.830958E-01 0.472135E-03 + FFTs : 0.213152E+00 0.121109E-02 + dot products : 0.596099E+01 0.338693E-01 + geodesic : 0.549613E+01 0.312280E-01 + ffm_dgemm : 0.105667E+01 0.600381E-02 + fmf_dgemm : 0.396550E+01 0.225313E-01 + m_diagonalize : 0.838213E-01 0.476257E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.623080E+00 0.354023E-02 - local pseudopotentials : 0.627995E-03 0.356815E-05 - non-local pseudopotentials : 0.657426E+01 0.373537E-01 - hartree potentials : 0.227914E-01 0.129497E-03 - ion-ion interaction : 0.235410E+01 0.133755E-01 - structure factors : 0.198658E+00 0.112874E-02 - phase factors : 0.569820E-04 0.323762E-06 - masking and packing : 0.879285E+00 0.499594E-02 - queue fft : 0.825063E+01 0.468786E-01 - queue fft (serial) : 0.446857E+01 0.253896E-01 - queue fft (message passing): 0.313002E+01 0.177842E-01 + exchange correlation : 0.624226E+00 0.354674E-02 + local pseudopotentials : 0.602961E-03 0.342591E-05 + non-local pseudopotentials : 0.741627E+01 0.421379E-01 + hartree potentials : 0.255475E-01 0.145156E-03 + ion-ion interaction : 0.237873E+01 0.135155E-01 + structure factors : 0.212383E+00 0.120672E-02 + phase factors : 0.710487E-04 0.403686E-06 + masking and packing : 0.781397E+00 0.443976E-02 + queue fft : 0.812272E+01 0.461518E-01 + queue fft (serial) : 0.440994E+01 0.250565E-01 + queue fft (message passing): 0.302844E+01 0.172071E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:19:42 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:37:50 2011 <<< warning: line search expected E= -208.638251 found E= -208.599747 Backtracking to alpha= 1.00 -------- @@ -20679,7 +20686,7 @@ warning: line search expected E= -208.638251 found E= -208.599747 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:19:42 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:37:50 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -20792,7 +20799,7 @@ warning: line search expected E= -208.638251 found E= -208.599747 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:19:45 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:37:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086174884E+03 -0.36078E-02 0.63213E+00 @@ -20806,7 +20813,7 @@ warning: line search expected E= -208.638251 found E= -208.599747 Backtracki 80 -0.2086264359E+03 -0.50410E-09 0.21053E-08 90 -0.2086264359E+03 -0.51806E-09 0.38992E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:20:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:38:24 2011 <<< == Summary Of Results == @@ -20989,44 +20996,44 @@ Translation force removed: ( 0.00003 -0.00004 0.00019) == Timing == cputime in seconds - prologue : 0.306931E+01 - main loop : 0.339645E+02 - epilogue : 0.368078E-01 - total : 0.370706E+02 - cputime/step: 0.175982E+00 ( 193 evalulations, 81 linesearches) + prologue : 0.306066E+01 + main loop : 0.355782E+02 + epilogue : 0.360270E-01 + total : 0.386749E+02 + cputime/step: 0.184343E+00 ( 193 evalulations, 81 linesearches) Time spent doing total step - FFTs : 0.263611E+00 0.136586E-02 - dot products : 0.621070E+01 0.321798E-01 - geodesic : 0.584327E+01 0.302760E-01 - ffm_dgemm : 0.120096E+01 0.622257E-02 - fmf_dgemm : 0.405074E+01 0.209883E-01 - m_diagonalize : 0.919349E-01 0.476347E-03 + FFTs : 0.259282E+00 0.134343E-02 + dot products : 0.703015E+01 0.364257E-01 + geodesic : 0.592972E+01 0.307240E-01 + ffm_dgemm : 0.115317E+01 0.597498E-02 + fmf_dgemm : 0.406296E+01 0.210516E-01 + m_diagonalize : 0.923467E-01 0.478480E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.684614E+00 0.354722E-02 - local pseudopotentials : 0.461912E-02 0.239333E-04 - non-local pseudopotentials : 0.727978E+01 0.377190E-01 - hartree potentials : 0.256972E-01 0.133146E-03 - ion-ion interaction : 0.359190E+01 0.186109E-01 - structure factors : 0.233574E+00 0.121023E-02 - phase factors : 0.560284E-04 0.290302E-06 - masking and packing : 0.998902E+00 0.517566E-02 - queue fft : 0.897532E+01 0.465043E-01 - queue fft (serial) : 0.486995E+01 0.252329E-01 - queue fft (message passing): 0.340305E+01 0.176324E-01 + exchange correlation : 0.684967E+00 0.354905E-02 + local pseudopotentials : 0.462651E-02 0.239716E-04 + non-local pseudopotentials : 0.851291E+01 0.441084E-01 + hartree potentials : 0.281875E-01 0.146049E-03 + ion-ion interaction : 0.362346E+01 0.187744E-01 + structure factors : 0.255647E+00 0.132459E-02 + phase factors : 0.610352E-04 0.316244E-06 + masking and packing : 0.868354E+00 0.449924E-02 + queue fft : 0.884176E+01 0.458122E-01 + queue fft (serial) : 0.481578E+01 0.249522E-01 + queue fft (message passing): 0.327322E+01 0.169597E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:20:19 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:38:29 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -208.62643588 -3.4D-02 0.71694 0.25269 0.00817 0.02261 1778.8 +@ 20 -208.62643588 -3.4D-02 0.71694 0.25269 0.00817 0.02261 1813.3 **************************************************** @@ -21044,7 +21051,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:20:19 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:38:29 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -21159,7 +21166,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:20:22 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:38:32 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086354912E+03 -0.19665E-02 0.32130E+00 @@ -21174,7 +21181,7 @@ Time spent doing total step 90 -0.2086418127E+03 -0.91121E-09 0.48497E-08 100 -0.2086418127E+03 -0.86182E-09 0.96233E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:20:55 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:39:07 2011 <<< == Summary Of Results == @@ -21280,40 +21287,40 @@ mu = ( 0.0072, -0.0441, 0.0557 ) au == Timing == cputime in seconds - prologue : 0.308087E+01 - main loop : 0.336048E+02 - epilogue : 0.400071E-01 - total : 0.367257E+02 - cputime/step: 0.156301E+00 ( 215 evalulations, 91 linesearches) + prologue : 0.309103E+01 + main loop : 0.355835E+02 + epilogue : 0.371490E-01 + total : 0.387117E+02 + cputime/step: 0.165505E+00 ( 215 evalulations, 91 linesearches) Time spent doing total step - FFTs : 0.258895E+00 0.120416E-02 - dot products : 0.695954E+01 0.323700E-01 - geodesic : 0.712340E+01 0.331321E-01 - ffm_dgemm : 0.129927E+01 0.604313E-02 - fmf_dgemm : 0.469419E+01 0.218334E-01 - m_diagonalize : 0.101874E+00 0.473831E-03 + FFTs : 0.260811E+00 0.121307E-02 + dot products : 0.786908E+01 0.366004E-01 + geodesic : 0.732907E+01 0.340887E-01 + ffm_dgemm : 0.127023E+01 0.590806E-02 + fmf_dgemm : 0.483251E+01 0.224768E-01 + m_diagonalize : 0.102927E+00 0.478730E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.761349E+00 0.354116E-02 - local pseudopotentials : 0.657082E-03 0.305619E-05 - non-local pseudopotentials : 0.798063E+01 0.371192E-01 - hartree potentials : 0.300298E-01 0.139673E-03 - ion-ion interaction : 0.294535E+01 0.136993E-01 - structure factors : 0.246035E+00 0.114435E-02 - phase factors : 0.510216E-04 0.237310E-06 - masking and packing : 0.104728E+01 0.487109E-02 - queue fft : 0.100664E+02 0.468207E-01 - queue fft (serial) : 0.547516E+01 0.254658E-01 - queue fft (message passing): 0.379403E+01 0.176467E-01 + exchange correlation : 0.762664E+00 0.354727E-02 + local pseudopotentials : 0.588179E-03 0.273571E-05 + non-local pseudopotentials : 0.926480E+01 0.430921E-01 + hartree potentials : 0.329549E-01 0.153279E-03 + ion-ion interaction : 0.296247E+01 0.137789E-01 + structure factors : 0.268027E+00 0.124664E-02 + phase factors : 0.557899E-04 0.259488E-06 + masking and packing : 0.954726E+00 0.444059E-02 + queue fft : 0.100396E+02 0.466956E-01 + queue fft (serial) : 0.538802E+01 0.250606E-01 + queue fft (message passing): 0.378736E+01 0.176156E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:20:55 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:39:07 2011 <<< Line search: step= 1.00 grad=-3.7D-02 hess= 2.2D-02 energy= -208.641813 mode=downhill new step= 0.85 predicted energy= -208.642302 @@ -21332,7 +21339,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:20:55 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:39:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -21445,7 +21452,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:20:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:39:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086394064E+03 -0.42853E-04 0.76069E-02 @@ -21456,7 +21463,7 @@ Time spent doing total step 60 -0.2086395456E+03 -0.58756E-08 0.16214E-07 70 -0.2086395457E+03 -0.77517E-09 0.76928E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:21:22 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:39:35 2011 <<< == Summary Of Results == @@ -21562,40 +21569,40 @@ mu = ( 0.0079, -0.0462, 0.0606 ) au == Timing == cputime in seconds - prologue : 0.311063E+01 - main loop : 0.238892E+02 - epilogue : 0.365801E-01 - total : 0.270364E+02 - cputime/step: 0.157166E+00 ( 152 evalulations, 67 linesearches) + prologue : 0.306341E+01 + main loop : 0.249268E+02 + epilogue : 0.390172E-01 + total : 0.280293E+02 + cputime/step: 0.163992E+00 ( 152 evalulations, 67 linesearches) Time spent doing total step - FFTs : 0.184735E+00 0.121536E-02 - dot products : 0.477820E+01 0.314355E-01 - geodesic : 0.510630E+01 0.335941E-01 - ffm_dgemm : 0.879697E+00 0.578748E-02 - fmf_dgemm : 0.349566E+01 0.229978E-01 - m_diagonalize : 0.766428E-01 0.504229E-03 + FFTs : 0.184726E+00 0.121531E-02 + dot products : 0.535517E+01 0.352314E-01 + geodesic : 0.516911E+01 0.340073E-01 + ffm_dgemm : 0.832029E+00 0.547388E-02 + fmf_dgemm : 0.354309E+01 0.233098E-01 + m_diagonalize : 0.749283E-01 0.492949E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.543158E+00 0.357341E-02 - local pseudopotentials : 0.725985E-03 0.477621E-05 - non-local pseudopotentials : 0.560927E+01 0.369031E-01 - hartree potentials : 0.217588E-01 0.143150E-03 - ion-ion interaction : 0.209295E+01 0.137694E-01 - structure factors : 0.173813E+00 0.114350E-02 - phase factors : 0.591278E-04 0.388999E-06 - masking and packing : 0.772783E+00 0.508410E-02 - queue fft : 0.724681E+01 0.476764E-01 - queue fft (serial) : 0.392735E+01 0.258378E-01 - queue fft (message passing): 0.275070E+01 0.180967E-01 + exchange correlation : 0.538934E+00 0.354562E-02 + local pseudopotentials : 0.595093E-03 0.391508E-05 + non-local pseudopotentials : 0.648503E+01 0.426647E-01 + hartree potentials : 0.241063E-01 0.158594E-03 + ion-ion interaction : 0.207620E+01 0.136592E-01 + structure factors : 0.187826E+00 0.123570E-02 + phase factors : 0.610352E-04 0.401547E-06 + masking and packing : 0.672617E+00 0.442511E-02 + queue fft : 0.704827E+01 0.463702E-01 + queue fft (serial) : 0.380827E+01 0.250544E-01 + queue fft (message passing): 0.263937E+01 0.173643E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:21:22 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:39:35 2011 <<< warning: line search expected E= -208.642302 found E= -208.639546 Backtracking to alpha= 1.00 -------- @@ -21687,7 +21694,7 @@ warning: line search expected E= -208.642302 found E= -208.639546 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:21:22 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:39:35 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -21800,7 +21807,7 @@ warning: line search expected E= -208.642302 found E= -208.639546 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:21:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:39:39 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086416740E+03 -0.42810E-04 0.76106E-02 @@ -21811,7 +21818,7 @@ warning: line search expected E= -208.642302 found E= -208.639546 Backtracki 60 -0.2086418127E+03 -0.50202E-08 0.13542E-07 70 -0.2086418127E+03 -0.78998E-09 0.53596E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:21:49 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:40:02 2011 <<< == Summary Of Results == @@ -21994,44 +22001,44 @@ Translation force removed: ( 0.00014 0.00002 0.00015) == Timing == cputime in seconds - prologue : 0.310363E+01 - main loop : 0.283111E+02 - epilogue : 0.399060E-01 - total : 0.314546E+02 - cputime/step: 0.188741E+00 ( 150 evalulations, 66 linesearches) + prologue : 0.306414E+01 + main loop : 0.285314E+02 + epilogue : 0.367801E-01 + total : 0.316323E+02 + cputime/step: 0.190209E+00 ( 150 evalulations, 66 linesearches) Time spent doing total step - FFTs : 0.209061E+00 0.139374E-02 - dot products : 0.500964E+01 0.333976E-01 - geodesic : 0.500807E+01 0.333871E-01 - ffm_dgemm : 0.850706E+00 0.567137E-02 - fmf_dgemm : 0.342207E+01 0.228138E-01 - m_diagonalize : 0.752406E-01 0.501604E-03 + FFTs : 0.206950E+00 0.137967E-02 + dot products : 0.525692E+01 0.350461E-01 + geodesic : 0.498955E+01 0.332637E-01 + ffm_dgemm : 0.815485E+00 0.543656E-02 + fmf_dgemm : 0.340658E+01 0.227105E-01 + m_diagonalize : 0.742350E-01 0.494900E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.536574E+00 0.357716E-02 - local pseudopotentials : 0.515509E-02 0.343672E-04 - non-local pseudopotentials : 0.600898E+01 0.400599E-01 - hartree potentials : 0.219104E-01 0.146070E-03 - ion-ion interaction : 0.303818E+01 0.202545E-01 - structure factors : 0.192456E+00 0.128304E-02 - phase factors : 0.569820E-04 0.379880E-06 - masking and packing : 0.748463E+00 0.498976E-02 - queue fft : 0.707423E+01 0.471615E-01 - queue fft (serial) : 0.385922E+01 0.257281E-01 - queue fft (message passing): 0.265558E+01 0.177039E-01 + exchange correlation : 0.533257E+00 0.355505E-02 + local pseudopotentials : 0.460792E-02 0.307194E-04 + non-local pseudopotentials : 0.638589E+01 0.425726E-01 + hartree potentials : 0.229456E-01 0.152971E-03 + ion-ion interaction : 0.303360E+01 0.202240E-01 + structure factors : 0.196969E+00 0.131313E-02 + phase factors : 0.517368E-04 0.344912E-06 + masking and packing : 0.680607E+00 0.453738E-02 + queue fft : 0.688073E+01 0.458715E-01 + queue fft (serial) : 0.377182E+01 0.251454E-01 + queue fft (message passing): 0.253886E+01 0.169257E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:21:54 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:40:07 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -208.64181268 -1.5D-02 0.91393 0.27001 0.00625 0.01752 1874.1 +@ 21 -208.64181268 -1.5D-02 0.91393 0.27001 0.00625 0.01752 1911.7 **************************************************** @@ -22049,7 +22056,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:21:54 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:40:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -22164,7 +22171,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:21:57 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:40:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086666818E+03 -0.12585E-02 0.23389E+00 @@ -22212,7 +22219,7 @@ Time spent doing total step - 10 steepest descent iterations performed 330 -0.2086728681E+03 -0.83620E-09 0.61705E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:23 2011 <<< == Summary Of Results == @@ -22318,40 +22325,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308878E+01 - main loop : 0.128099E+03 - epilogue : 0.370219E-01 - total : 0.131225E+03 - cputime/step: 0.151060E+00 ( 848 evalulations, 327 linesearches) + prologue : 0.308484E+01 + main loop : 0.133402E+03 + epilogue : 0.369608E-01 + total : 0.136524E+03 + cputime/step: 0.157314E+00 ( 848 evalulations, 327 linesearches) Time spent doing total step - FFTs : 0.101456E+01 0.119641E-02 - dot products : 0.273705E+02 0.322766E-01 - geodesic : 0.249045E+02 0.293685E-01 - ffm_dgemm : 0.579297E+01 0.683133E-02 - fmf_dgemm : 0.170824E+02 0.201443E-01 - m_diagonalize : 0.369646E+00 0.435903E-03 + FFTs : 0.101067E+01 0.119182E-02 + dot products : 0.302008E+02 0.356142E-01 + geodesic : 0.254482E+02 0.300097E-01 + ffm_dgemm : 0.555364E+01 0.654911E-02 + fmf_dgemm : 0.173631E+02 0.204753E-01 + m_diagonalize : 0.367677E+00 0.433582E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.303056E+01 0.357377E-02 - local pseudopotentials : 0.594854E-03 0.701479E-06 - non-local pseudopotentials : 0.312148E+02 0.368100E-01 - hartree potentials : 0.105147E+00 0.123994E-03 - ion-ion interaction : 0.988922E+01 0.116618E-01 - structure factors : 0.892142E+00 0.105205E-02 - phase factors : 0.660419E-04 0.778797E-07 - masking and packing : 0.414852E+01 0.489212E-02 - queue fft : 0.397787E+02 0.469088E-01 - queue fft (serial) : 0.216432E+02 0.255227E-01 - queue fft (message passing): 0.150810E+02 0.177842E-01 + exchange correlation : 0.300357E+01 0.354194E-02 + local pseudopotentials : 0.591040E-03 0.696981E-06 + non-local pseudopotentials : 0.353962E+02 0.417408E-01 + hartree potentials : 0.115518E+00 0.136224E-03 + ion-ion interaction : 0.976451E+01 0.115148E-01 + structure factors : 0.958433E+00 0.113023E-02 + phase factors : 0.832081E-04 0.981227E-07 + masking and packing : 0.370185E+01 0.436538E-02 + queue fft : 0.390937E+02 0.461010E-01 + queue fft (serial) : 0.211272E+02 0.249142E-01 + queue fft (message passing): 0.146555E+02 0.172824E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:05 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:24 2011 <<< Line search: step= 1.00 grad=-4.7D-02 hess= 1.6D-02 energy= -208.672868 mode=downhill new step= 1.50 predicted energy= -208.676732 @@ -22370,7 +22377,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:05 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:24 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -22485,7 +22492,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:24:08 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086738849E+03 -0.25977E-03 0.58738E-01 @@ -22495,7 +22502,7 @@ Time spent doing total step 50 -0.2086744197E+03 -0.45897E-08 0.11227E-07 60 -0.2086744197E+03 -0.72706E-09 0.16976E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:46 2011 <<< == Summary Of Results == @@ -22601,40 +22608,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312267E+01 - main loop : 0.192912E+02 - epilogue : 0.360949E-01 - total : 0.224499E+02 - cputime/step: 0.156839E+00 ( 123 evalulations, 55 linesearches) + prologue : 0.306471E+01 + main loop : 0.191026E+02 + epilogue : 0.367091E-01 + total : 0.222040E+02 + cputime/step: 0.155305E+00 ( 123 evalulations, 55 linesearches) Time spent doing total step - FFTs : 0.153287E+00 0.124623E-02 - dot products : 0.376497E+01 0.306095E-01 - geodesic : 0.392356E+01 0.318988E-01 - ffm_dgemm : 0.725030E+00 0.589455E-02 - fmf_dgemm : 0.284095E+01 0.230972E-01 - m_diagonalize : 0.636880E-01 0.517789E-03 + FFTs : 0.148942E+00 0.121091E-02 + dot products : 0.383174E+01 0.311523E-01 + geodesic : 0.385623E+01 0.313515E-01 + ffm_dgemm : 0.671642E+00 0.546050E-02 + fmf_dgemm : 0.277424E+01 0.225548E-01 + m_diagonalize : 0.623031E-01 0.506529E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.440863E+00 0.358425E-02 - local pseudopotentials : 0.604868E-03 0.491763E-05 - non-local pseudopotentials : 0.453227E+01 0.368478E-01 - hartree potentials : 0.172729E-01 0.140430E-03 - ion-ion interaction : 0.179856E+01 0.146224E-01 - structure factors : 0.144143E+00 0.117189E-02 - phase factors : 0.619888E-04 0.503974E-06 - masking and packing : 0.633429E+00 0.514983E-02 - queue fft : 0.583351E+01 0.474269E-01 - queue fft (serial) : 0.315480E+01 0.256488E-01 - queue fft (message passing): 0.224332E+01 0.182384E-01 + exchange correlation : 0.433768E+00 0.352657E-02 + local pseudopotentials : 0.572920E-03 0.465788E-05 + non-local pseudopotentials : 0.473403E+01 0.384880E-01 + hartree potentials : 0.189817E-01 0.154323E-03 + ion-ion interaction : 0.177168E+01 0.144039E-01 + structure factors : 0.146293E+00 0.118938E-02 + phase factors : 0.560284E-04 0.455515E-06 + masking and packing : 0.537115E+00 0.436679E-02 + queue fft : 0.552860E+01 0.449479E-01 + queue fft (serial) : 0.305886E+01 0.248688E-01 + queue fft (message passing): 0.202175E+01 0.164370E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:46 2011 <<< -------- Step 22 @@ -22725,7 +22732,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:46 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -22813,12 +22820,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:24:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:46 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086744197E+03 -0.35563E-09 0.34086E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:42:47 2011 <<< == Summary Of Results == @@ -23001,44 +23008,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224189E+00 - main loop : 0.564246E+01 - epilogue : 0.359118E-01 - total : 0.590256E+01 - cputime/step: 0.141061E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223609E+00 + main loop : 0.557220E+01 + epilogue : 0.388501E-01 + total : 0.583466E+01 + cputime/step: 0.139305E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.340638E-01 0.851595E-02 - dot products : 0.354055E+00 0.885137E-01 - geodesic : 0.475960E-01 0.118990E-01 - ffm_dgemm : 0.149817E-01 0.374544E-02 - fmf_dgemm : 0.441232E-01 0.110308E-01 - m_diagonalize : 0.238609E-02 0.596523E-03 + FFTs : 0.334976E-01 0.837439E-02 + dot products : 0.364592E+00 0.911481E-01 + geodesic : 0.457339E-01 0.114335E-01 + ffm_dgemm : 0.140882E-01 0.352204E-02 + fmf_dgemm : 0.416849E-01 0.104212E-01 + m_diagonalize : 0.235391E-02 0.588477E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143569E-01 0.358921E-02 - local pseudopotentials : 0.465703E-02 0.116426E-02 - non-local pseudopotentials : 0.573320E+00 0.143330E+00 - hartree potentials : 0.602245E-03 0.150561E-03 - ion-ion interaction : 0.124829E+01 0.312071E+00 - structure factors : 0.335879E-01 0.839698E-02 - phase factors : 0.617504E-04 0.154376E-04 - masking and packing : 0.476518E-01 0.119129E-01 - queue fft : 0.193412E+00 0.483531E-01 - queue fft (serial) : 0.103422E+00 0.258554E-01 - queue fft (message passing): 0.755768E-01 0.188942E-01 + exchange correlation : 0.141294E-01 0.353235E-02 + local pseudopotentials : 0.440717E-02 0.110179E-02 + non-local pseudopotentials : 0.588349E+00 0.147087E+00 + hartree potentials : 0.662804E-03 0.165701E-03 + ion-ion interaction : 0.123708E+01 0.309269E+00 + structure factors : 0.326190E-01 0.815475E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.448194E-01 0.112048E-01 + queue fft : 0.184805E+00 0.462013E-01 + queue fft (serial) : 0.100096E+00 0.250240E-01 + queue fft (message passing): 0.695236E-01 0.173809E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:42:52 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -208.67441970 -3.3D-02 0.70899 0.23801 0.00777 0.02015 2033.6 +@ 22 -208.67441970 -3.3D-02 0.70899 0.23801 0.00777 0.02015 2076.3 **************************************************** @@ -23056,7 +23063,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:42:52 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -23169,7 +23176,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:24:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:42:55 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086815960E+03 -0.13793E-02 0.30663E+00 @@ -23180,7 +23187,7 @@ Time spent doing total step 50 -0.2086844738E+03 -0.11009E-07 0.23593E-07 60 -0.2086844738E+03 -0.83628E-09 0.67378E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:24:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:43:18 2011 <<< == Summary Of Results == @@ -23286,40 +23293,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311240E+01 - main loop : 0.211163E+02 - epilogue : 0.398479E-01 - total : 0.242685E+02 - cputime/step: 0.151916E+00 ( 139 evalulations, 58 linesearches) + prologue : 0.304836E+01 + main loop : 0.229947E+02 + epilogue : 0.376608E-01 + total : 0.260807E+02 + cputime/step: 0.165430E+00 ( 139 evalulations, 58 linesearches) Time spent doing total step - FFTs : 0.170054E+00 0.122341E-02 - dot products : 0.423944E+01 0.304995E-01 - geodesic : 0.386182E+01 0.277829E-01 - ffm_dgemm : 0.892979E+00 0.642431E-02 - fmf_dgemm : 0.298610E+01 0.214827E-01 - m_diagonalize : 0.671291E-01 0.482943E-03 + FFTs : 0.170651E+00 0.122770E-02 + dot products : 0.522076E+01 0.375594E-01 + geodesic : 0.404028E+01 0.290668E-01 + ffm_dgemm : 0.883546E+00 0.635645E-02 + fmf_dgemm : 0.310538E+01 0.223408E-01 + m_diagonalize : 0.673623E-01 0.484621E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.497809E+00 0.358136E-02 - local pseudopotentials : 0.689983E-03 0.496391E-05 - non-local pseudopotentials : 0.519203E+01 0.373527E-01 - hartree potentials : 0.192251E-01 0.138310E-03 - ion-ion interaction : 0.179392E+01 0.129059E-01 - structure factors : 0.153837E+00 0.110674E-02 - phase factors : 0.610352E-04 0.439102E-06 - masking and packing : 0.687494E+00 0.494600E-02 - queue fft : 0.653148E+01 0.469891E-01 - queue fft (serial) : 0.355080E+01 0.255453E-01 - queue fft (message passing): 0.247689E+01 0.178194E-01 + exchange correlation : 0.490033E+00 0.352542E-02 + local pseudopotentials : 0.611067E-03 0.439616E-05 + non-local pseudopotentials : 0.645650E+01 0.464496E-01 + hartree potentials : 0.215871E-01 0.155303E-03 + ion-ion interaction : 0.176865E+01 0.127241E-01 + structure factors : 0.171409E+00 0.123316E-02 + phase factors : 0.698566E-04 0.502566E-06 + masking and packing : 0.645154E+00 0.464140E-02 + queue fft : 0.661740E+01 0.476072E-01 + queue fft (serial) : 0.349773E+01 0.251635E-01 + queue fft (message passing): 0.255334E+01 0.183693E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:24:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:43:18 2011 <<< Line search: step= 1.00 grad=-3.1D-02 hess= 2.1D-02 energy= -208.684474 mode=downhill new step= 0.74 predicted energy= -208.685890 @@ -23338,7 +23345,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:24:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:43:18 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -23451,7 +23458,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:43:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086863253E+03 -0.93097E-04 0.21023E-01 @@ -23461,7 +23468,7 @@ Time spent doing total step 50 -0.2086865134E+03 -0.92315E-09 0.20626E-08 60 -0.2086865134E+03 -0.76624E-09 0.41303E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:43:41 2011 <<< == Summary Of Results == @@ -23567,40 +23574,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311568E+01 - main loop : 0.183088E+02 - epilogue : 0.372419E-01 - total : 0.214617E+02 - cputime/step: 0.156486E+00 ( 117 evalulations, 51 linesearches) + prologue : 0.305054E+01 + main loop : 0.200986E+02 + epilogue : 0.373800E-01 + total : 0.231865E+02 + cputime/step: 0.171783E+00 ( 117 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.142273E+00 0.121601E-02 - dot products : 0.357563E+01 0.305610E-01 - geodesic : 0.359021E+01 0.306855E-01 - ffm_dgemm : 0.655293E+00 0.560079E-02 - fmf_dgemm : 0.262598E+01 0.224442E-01 - m_diagonalize : 0.601184E-01 0.513833E-03 + FFTs : 0.143586E+00 0.122723E-02 + dot products : 0.452406E+01 0.386672E-01 + geodesic : 0.378492E+01 0.323497E-01 + ffm_dgemm : 0.654119E+00 0.559076E-02 + fmf_dgemm : 0.272193E+01 0.232643E-01 + m_diagonalize : 0.597308E-01 0.510519E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.417684E+00 0.356995E-02 - local pseudopotentials : 0.607967E-03 0.519630E-05 - non-local pseudopotentials : 0.442182E+01 0.377934E-01 - hartree potentials : 0.168684E-01 0.144174E-03 - ion-ion interaction : 0.178253E+01 0.152353E-01 - structure factors : 0.143234E+00 0.122423E-02 - phase factors : 0.569820E-04 0.487026E-06 - masking and packing : 0.578913E+00 0.494798E-02 - queue fft : 0.547454E+01 0.467909E-01 - queue fft (serial) : 0.297563E+01 0.254327E-01 - queue fft (message passing): 0.207949E+01 0.177734E-01 + exchange correlation : 0.412318E+00 0.352409E-02 + local pseudopotentials : 0.563860E-03 0.481932E-05 + non-local pseudopotentials : 0.557029E+01 0.476093E-01 + hartree potentials : 0.185912E-01 0.158899E-03 + ion-ion interaction : 0.176864E+01 0.151166E-01 + structure factors : 0.157639E+00 0.134734E-02 + phase factors : 0.619888E-04 0.529819E-06 + masking and packing : 0.545092E+00 0.465890E-02 + queue fft : 0.558932E+01 0.477720E-01 + queue fft (serial) : 0.294378E+01 0.251605E-01 + queue fft (message passing): 0.216336E+01 0.184903E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:19 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:43:41 2011 <<< -------- Step 23 @@ -23691,7 +23698,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:19 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:43:41 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -23779,12 +23786,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:43:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086865134E+03 -0.31908E-09 0.29772E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:20 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:43:42 2011 <<< == Summary Of Results == @@ -23967,44 +23974,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.227351E+00 - main loop : 0.556488E+01 - epilogue : 0.352080E-01 - total : 0.582744E+01 - cputime/step: 0.139122E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224352E+00 + main loop : 0.564189E+01 + epilogue : 0.360081E-01 + total : 0.590225E+01 + cputime/step: 0.141047E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.346930E-01 0.867325E-02 - dot products : 0.344356E+00 0.860890E-01 - geodesic : 0.454569E-01 0.113642E-01 - ffm_dgemm : 0.142932E-01 0.357330E-02 - fmf_dgemm : 0.416498E-01 0.104125E-01 - m_diagonalize : 0.236320E-02 0.590801E-03 + FFTs : 0.335240E-01 0.838101E-02 + dot products : 0.400831E+00 0.100208E+00 + geodesic : 0.491292E-01 0.122823E-01 + ffm_dgemm : 0.143788E-01 0.359470E-02 + fmf_dgemm : 0.447483E-01 0.111871E-01 + m_diagonalize : 0.242591E-02 0.606477E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141370E-01 0.353426E-02 - local pseudopotentials : 0.457883E-02 0.114471E-02 - non-local pseudopotentials : 0.563425E+00 0.140856E+00 - hartree potentials : 0.620127E-03 0.155032E-03 - ion-ion interaction : 0.123466E+01 0.308664E+00 - structure factors : 0.329704E-01 0.824261E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.441232E-01 0.110308E-01 - queue fft : 0.181992E+00 0.454979E-01 - queue fft (serial) : 0.100127E+00 0.250318E-01 - queue fft (message passing): 0.674679E-01 0.168670E-01 + exchange correlation : 0.141191E-01 0.352979E-02 + local pseudopotentials : 0.451517E-02 0.112879E-02 + non-local pseudopotentials : 0.633519E+00 0.158380E+00 + hartree potentials : 0.630617E-03 0.157654E-03 + ion-ion interaction : 0.123688E+01 0.309219E+00 + structure factors : 0.331149E-01 0.827873E-02 + phase factors : 0.727177E-04 0.181794E-04 + masking and packing : 0.458746E-01 0.114686E-01 + queue fft : 0.196817E+00 0.492043E-01 + queue fft (serial) : 0.101649E+00 0.254122E-01 + queue fft (message passing): 0.780993E-01 0.195248E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:25 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:43:47 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -208.68651336 -1.2D-02 0.48561 0.17572 0.00438 0.01127 2085.2 +@ 23 -208.68651336 -1.2D-02 0.48561 0.17572 0.00438 0.01127 2131.5 **************************************************** @@ -24022,7 +24029,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:25 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:43:47 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -24135,7 +24142,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:43:50 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087004783E+03 -0.32526E-03 0.75725E-01 @@ -24144,7 +24151,7 @@ Time spent doing total step 40 -0.2087011722E+03 -0.86050E-08 0.16909E-07 50 -0.2087011722E+03 -0.72859E-09 0.62932E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:45 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:09 2011 <<< == Summary Of Results == @@ -24250,40 +24257,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307504E+01 - main loop : 0.172207E+02 - epilogue : 0.374031E-01 - total : 0.203331E+02 - cputime/step: 0.155141E+00 ( 111 evalulations, 48 linesearches) + prologue : 0.306077E+01 + main loop : 0.191651E+02 + epilogue : 0.390532E-01 + total : 0.222649E+02 + cputime/step: 0.172658E+00 ( 111 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.135267E+00 0.121862E-02 - dot products : 0.342710E+01 0.308747E-01 - geodesic : 0.348159E+01 0.313657E-01 - ffm_dgemm : 0.622653E+00 0.560949E-02 - fmf_dgemm : 0.249134E+01 0.224445E-01 - m_diagonalize : 0.557444E-01 0.502202E-03 + FFTs : 0.136618E+00 0.123079E-02 + dot products : 0.445625E+01 0.401464E-01 + geodesic : 0.371116E+01 0.334339E-01 + ffm_dgemm : 0.622284E+00 0.560616E-02 + fmf_dgemm : 0.260885E+01 0.235032E-01 + m_diagonalize : 0.564096E-01 0.508195E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.396817E+00 0.357493E-02 - local pseudopotentials : 0.684977E-03 0.617096E-05 - non-local pseudopotentials : 0.415983E+01 0.374760E-01 - hartree potentials : 0.161786E-01 0.145753E-03 - ion-ion interaction : 0.149618E+01 0.134791E-01 - structure factors : 0.126174E+00 0.113670E-02 - phase factors : 0.607967E-04 0.547718E-06 - masking and packing : 0.549484E+00 0.495031E-02 - queue fft : 0.520599E+01 0.469008E-01 - queue fft (serial) : 0.283260E+01 0.255189E-01 - queue fft (message passing): 0.197282E+01 0.177732E-01 + exchange correlation : 0.391256E+00 0.352483E-02 + local pseudopotentials : 0.582933E-03 0.525165E-05 + non-local pseudopotentials : 0.536282E+01 0.483137E-01 + hartree potentials : 0.176985E-01 0.159446E-03 + ion-ion interaction : 0.147361E+01 0.132757E-01 + structure factors : 0.141499E+00 0.127476E-02 + phase factors : 0.691414E-04 0.622895E-06 + masking and packing : 0.524576E+00 0.472591E-02 + queue fft : 0.535844E+01 0.482743E-01 + queue fft (serial) : 0.280079E+01 0.252323E-01 + queue fft (message passing): 0.209259E+01 0.188522E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:09 2011 <<< Line search: step= 1.00 grad=-2.7D-02 hess= 1.3D-02 energy= -208.701172 mode=accept new step= 1.00 predicted energy= -208.701172 @@ -24377,7 +24384,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:45 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:09 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -24465,12 +24472,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087011722E+03 -0.33613E-09 0.39270E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:25:47 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:10 2011 <<< == Summary Of Results == @@ -24653,44 +24660,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.225217E+00 - main loop : 0.574721E+01 - epilogue : 0.377352E-01 - total : 0.601016E+01 - cputime/step: 0.114944E+01 ( 5 evalulations, 1 linesearches) + prologue : 0.223307E+00 + main loop : 0.582328E+01 + epilogue : 0.384340E-01 + total : 0.608502E+01 + cputime/step: 0.116466E+01 ( 5 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.347047E-01 0.694094E-02 - dot products : 0.372931E+00 0.745861E-01 - geodesic : 0.543027E-01 0.108605E-01 - ffm_dgemm : 0.153031E-01 0.306063E-02 - fmf_dgemm : 0.504692E-01 0.100938E-01 - m_diagonalize : 0.239396E-02 0.478792E-03 + FFTs : 0.352523E-01 0.705047E-02 + dot products : 0.498990E+00 0.997981E-01 + geodesic : 0.547724E-01 0.109545E-01 + ffm_dgemm : 0.138426E-01 0.276852E-02 + fmf_dgemm : 0.499022E-01 0.998044E-02 + m_diagonalize : 0.237107E-02 0.474215E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.179808E-01 0.359616E-02 - local pseudopotentials : 0.462580E-02 0.925159E-03 - non-local pseudopotentials : 0.599791E+00 0.119958E+00 - hartree potentials : 0.710249E-03 0.142050E-03 - ion-ion interaction : 0.125201E+01 0.250402E+00 - structure factors : 0.333145E-01 0.666289E-02 - phase factors : 0.610352E-04 0.122070E-04 - masking and packing : 0.540957E-01 0.108191E-01 - queue fft : 0.242132E+00 0.484265E-01 - queue fft (serial) : 0.129514E+00 0.259027E-01 - queue fft (message passing): 0.949368E-01 0.189874E-01 + exchange correlation : 0.176344E-01 0.352688E-02 + local pseudopotentials : 0.454593E-02 0.909185E-03 + non-local pseudopotentials : 0.750016E+00 0.150003E+00 + hartree potentials : 0.768900E-03 0.153780E-03 + ion-ion interaction : 0.123751E+01 0.247501E+00 + structure factors : 0.335023E-01 0.670047E-02 + phase factors : 0.672340E-04 0.134468E-04 + masking and packing : 0.503249E-01 0.100650E-01 + queue fft : 0.238670E+00 0.477339E-01 + queue fft (serial) : 0.125777E+00 0.251554E-01 + queue fft (message passing): 0.923030E-01 0.184606E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:25:51 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:15 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -208.70117219 -1.5D-02 0.30732 0.11894 0.00388 0.01017 2111.6 +@ 24 -208.70117219 -1.5D-02 0.30732 0.11894 0.00388 0.01017 2159.8 **************************************************** @@ -24708,7 +24715,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:25:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:15 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -24823,7 +24830,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:25:55 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:18 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087002606E+03 -0.32007E-03 0.72087E-01 @@ -24833,7 +24840,7 @@ Time spent doing total step 50 -0.2087008350E+03 -0.64919E-09 0.13386E-08 60 -0.2087008350E+03 -0.46880E-09 0.27102E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:36 2011 <<< == Summary Of Results == @@ -24939,40 +24946,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.315546E+01 - main loop : 0.180854E+02 - epilogue : 0.409400E-01 - total : 0.212818E+02 - cputime/step: 0.154576E+00 ( 117 evalulations, 51 linesearches) + prologue : 0.306008E+01 + main loop : 0.182626E+02 + epilogue : 0.360608E-01 + total : 0.213587E+02 + cputime/step: 0.156090E+00 ( 117 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.145443E+00 0.124310E-02 - dot products : 0.355476E+01 0.303826E-01 - geodesic : 0.352046E+01 0.300894E-01 - ffm_dgemm : 0.671192E+00 0.573669E-02 - fmf_dgemm : 0.256702E+01 0.219404E-01 - m_diagonalize : 0.597491E-01 0.510676E-03 + FFTs : 0.144434E+00 0.123448E-02 + dot products : 0.372374E+01 0.318268E-01 + geodesic : 0.349316E+01 0.298561E-01 + ffm_dgemm : 0.634702E+00 0.542481E-02 + fmf_dgemm : 0.254032E+01 0.217122E-01 + m_diagonalize : 0.592756E-01 0.506629E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.419167E+00 0.358262E-02 - local pseudopotentials : 0.706911E-03 0.604198E-05 - non-local pseudopotentials : 0.429569E+01 0.367153E-01 - hartree potentials : 0.165639E-01 0.141572E-03 - ion-ion interaction : 0.179850E+01 0.153718E-01 - structure factors : 0.140471E+00 0.120060E-02 - phase factors : 0.529289E-04 0.452384E-06 - masking and packing : 0.597815E+00 0.510953E-02 - queue fft : 0.547802E+01 0.468207E-01 - queue fft (serial) : 0.299651E+01 0.256112E-01 - queue fft (message passing): 0.206505E+01 0.176500E-01 + exchange correlation : 0.413539E+00 0.353452E-02 + local pseudopotentials : 0.615835E-03 0.526355E-05 + non-local pseudopotentials : 0.458097E+01 0.391536E-01 + hartree potentials : 0.168550E-01 0.144060E-03 + ion-ion interaction : 0.176935E+01 0.151227E-01 + structure factors : 0.143410E+00 0.122573E-02 + phase factors : 0.751019E-04 0.641896E-06 + masking and packing : 0.550480E+00 0.470496E-02 + queue fft : 0.534357E+01 0.456715E-01 + queue fft (serial) : 0.290410E+01 0.248214E-01 + queue fft (message passing): 0.199383E+01 0.170413E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:13 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:37 2011 <<< Line search: step= 1.00 grad=-1.2D-02 hess= 1.2D-02 energy= -208.700835 mode=bracket new step= 0.49 predicted energy= -208.704091 @@ -24991,7 +24998,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:13 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:37 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -25104,7 +25111,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:26:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:40 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087062316E+03 -0.90479E-04 0.18985E-01 @@ -25113,7 +25120,7 @@ Time spent doing total step 40 -0.2087063972E+03 -0.27697E-08 0.23190E-08 50 -0.2087063972E+03 -0.76597E-09 0.20143E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:56 2011 <<< == Summary Of Results == @@ -25219,40 +25226,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.317248E+01 - main loop : 0.161326E+02 - epilogue : 0.369349E-01 - total : 0.193420E+02 - cputime/step: 0.156627E+00 ( 103 evalulations, 45 linesearches) + prologue : 0.304590E+01 + main loop : 0.167989E+02 + epilogue : 0.373170E-01 + total : 0.198821E+02 + cputime/step: 0.163096E+00 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.125040E+00 0.121398E-02 - dot products : 0.321643E+01 0.312275E-01 - geodesic : 0.315838E+01 0.306638E-01 - ffm_dgemm : 0.572860E+00 0.556175E-02 - fmf_dgemm : 0.229929E+01 0.223232E-01 - m_diagonalize : 0.523098E-01 0.507862E-03 + FFTs : 0.125532E+00 0.121876E-02 + dot products : 0.354850E+01 0.344515E-01 + geodesic : 0.323810E+01 0.314379E-01 + ffm_dgemm : 0.557499E+00 0.541261E-02 + fmf_dgemm : 0.235819E+01 0.228951E-01 + m_diagonalize : 0.521510E-01 0.506320E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368668E+00 0.357930E-02 - local pseudopotentials : 0.792027E-03 0.768958E-05 - non-local pseudopotentials : 0.399201E+01 0.387574E-01 - hartree potentials : 0.153883E-01 0.149400E-03 - ion-ion interaction : 0.149418E+01 0.145066E-01 - structure factors : 0.124198E+00 0.120581E-02 - phase factors : 0.517368E-04 0.502299E-06 - masking and packing : 0.494547E+00 0.480142E-02 - queue fft : 0.478658E+01 0.464717E-01 - queue fft (serial) : 0.261857E+01 0.254230E-01 - queue fft (message passing): 0.179505E+01 0.174277E-01 + exchange correlation : 0.363067E+00 0.352492E-02 + local pseudopotentials : 0.574112E-03 0.557390E-05 + non-local pseudopotentials : 0.445016E+01 0.432054E-01 + hartree potentials : 0.160339E-01 0.155669E-03 + ion-ion interaction : 0.147405E+01 0.143112E-01 + structure factors : 0.130067E+00 0.126279E-02 + phase factors : 0.619888E-04 0.601833E-06 + masking and packing : 0.457208E+00 0.443891E-02 + queue fft : 0.476307E+01 0.462434E-01 + queue fft (serial) : 0.256738E+01 0.249260E-01 + queue fft (message passing): 0.179141E+01 0.173923E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:44:56 2011 <<< -------- Step 25 @@ -25343,7 +25350,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:44:56 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -25431,12 +25438,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:26:32 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:44:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087063972E+03 -0.39894E-09 0.35159E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:44:58 2011 <<< == Summary Of Results == @@ -25619,44 +25626,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.225547E+00 - main loop : 0.568916E+01 - epilogue : 0.371020E-01 - total : 0.595181E+01 - cputime/step: 0.142229E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224367E+00 + main loop : 0.569082E+01 + epilogue : 0.386231E-01 + total : 0.595381E+01 + cputime/step: 0.142270E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.359969E-01 0.899923E-02 - dot products : 0.342586E+00 0.856466E-01 - geodesic : 0.460393E-01 0.115098E-01 - ffm_dgemm : 0.151098E-01 0.377744E-02 - fmf_dgemm : 0.418484E-01 0.104621E-01 - m_diagonalize : 0.254011E-02 0.635028E-03 + FFTs : 0.340281E-01 0.850701E-02 + dot products : 0.445620E+00 0.111405E+00 + geodesic : 0.498903E-01 0.124726E-01 + ffm_dgemm : 0.151932E-01 0.379831E-02 + fmf_dgemm : 0.450628E-01 0.112657E-01 + m_diagonalize : 0.245810E-02 0.614524E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142822E-01 0.357056E-02 - local pseudopotentials : 0.555396E-02 0.138849E-02 - non-local pseudopotentials : 0.552298E+00 0.138074E+00 - hartree potentials : 0.623465E-03 0.155866E-03 - ion-ion interaction : 0.125177E+01 0.312944E+00 - structure factors : 0.339348E-01 0.848371E-02 - phase factors : 0.622272E-04 0.155568E-04 - masking and packing : 0.487444E-01 0.121861E-01 - queue fft : 0.186860E+00 0.467149E-01 - queue fft (serial) : 0.101923E+00 0.254809E-01 - queue fft (message passing): 0.704067E-01 0.176017E-01 + exchange correlation : 0.141134E-01 0.352836E-02 + local pseudopotentials : 0.460267E-02 0.115067E-02 + non-local pseudopotentials : 0.684449E+00 0.171112E+00 + hartree potentials : 0.670433E-03 0.167608E-03 + ion-ion interaction : 0.123687E+01 0.309217E+00 + structure factors : 0.333509E-01 0.833774E-02 + phase factors : 0.767708E-04 0.191927E-04 + masking and packing : 0.464122E-01 0.116031E-01 + queue fft : 0.193870E+00 0.484674E-01 + queue fft (serial) : 0.101095E+00 0.252737E-01 + queue fft (message passing): 0.760968E-01 0.190242E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:38 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:45:02 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -208.70639716 -5.2D-03 0.28714 0.10793 0.00144 0.00519 2158.2 +@ 25 -208.70639716 -5.2D-03 0.28714 0.10793 0.00144 0.00519 2207.1 **************************************************** @@ -25674,7 +25681,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:45:02 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -25789,7 +25796,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:26:41 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:45:05 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087111734E+03 -0.57305E-03 0.12205E+00 @@ -25798,7 +25805,7 @@ Time spent doing total step 40 -0.2087122203E+03 -0.92621E-08 0.11749E-07 50 -0.2087122203E+03 -0.81921E-09 0.97068E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:26:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:45:24 2011 <<< == Summary Of Results == @@ -25904,40 +25911,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311293E+01 - main loop : 0.171984E+02 - epilogue : 0.372462E-01 - total : 0.203485E+02 - cputime/step: 0.156349E+00 ( 110 evalulations, 49 linesearches) + prologue : 0.305930E+01 + main loop : 0.185019E+02 + epilogue : 0.369210E-01 + total : 0.215982E+02 + cputime/step: 0.168199E+00 ( 110 evalulations, 49 linesearches) Time spent doing total step - FFTs : 0.135339E+00 0.123035E-02 - dot products : 0.343725E+01 0.312477E-01 - geodesic : 0.353475E+01 0.321341E-01 - ffm_dgemm : 0.635150E+00 0.577409E-02 - fmf_dgemm : 0.251583E+01 0.228712E-01 - m_diagonalize : 0.573995E-01 0.521814E-03 + FFTs : 0.134974E+00 0.122704E-02 + dot products : 0.412578E+01 0.375071E-01 + geodesic : 0.369503E+01 0.335912E-01 + ffm_dgemm : 0.616326E+00 0.560297E-02 + fmf_dgemm : 0.259727E+01 0.236115E-01 + m_diagonalize : 0.576141E-01 0.523764E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.393604E+00 0.357822E-02 - local pseudopotentials : 0.567913E-03 0.516285E-05 - non-local pseudopotentials : 0.411874E+01 0.374431E-01 - hartree potentials : 0.161211E-01 0.146556E-03 - ion-ion interaction : 0.149625E+01 0.136023E-01 - structure factors : 0.126204E+00 0.114731E-02 - phase factors : 0.560284E-04 0.509349E-06 - masking and packing : 0.548292E+00 0.498447E-02 - queue fft : 0.516436E+01 0.469487E-01 - queue fft (serial) : 0.280877E+01 0.255343E-01 - queue fft (message passing): 0.195880E+01 0.178073E-01 + exchange correlation : 0.387602E+00 0.352365E-02 + local pseudopotentials : 0.618935E-03 0.562668E-05 + non-local pseudopotentials : 0.498262E+01 0.452965E-01 + hartree potentials : 0.182483E-01 0.165894E-03 + ion-ion interaction : 0.147400E+01 0.134000E-01 + structure factors : 0.137313E+00 0.124830E-02 + phase factors : 0.660419E-04 0.600381E-06 + masking and packing : 0.500877E+00 0.455343E-02 + queue fft : 0.518419E+01 0.471290E-01 + queue fft (serial) : 0.275548E+01 0.250498E-01 + queue fft (message passing): 0.198348E+01 0.180316E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:26:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:45:24 2011 <<< Line search: step= 1.00 grad=-1.5D-02 hess= 8.7D-03 energy= -208.712220 mode=downhill new step= 0.83 predicted energy= -208.712464 @@ -25956,7 +25963,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:26:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:45:24 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -26069,7 +26076,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:45:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087114473E+03 -0.15485E-04 0.34036E-02 @@ -26077,7 +26084,7 @@ Time spent doing total step 30 -0.2087114751E+03 -0.38307E-08 0.93131E-08 40 -0.2087114751E+03 -0.91087E-09 0.10004E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:45:40 2011 <<< == Summary Of Results == @@ -26183,40 +26190,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311175E+01 - main loop : 0.121806E+02 - epilogue : 0.407789E-01 - total : 0.153331E+02 - cputime/step: 0.154185E+00 ( 79 evalulations, 34 linesearches) + prologue : 0.304659E+01 + main loop : 0.127027E+02 + epilogue : 0.369949E-01 + total : 0.157863E+02 + cputime/step: 0.160793E+00 ( 79 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.980122E-01 0.124066E-02 - dot products : 0.230529E+01 0.291809E-01 - geodesic : 0.220622E+01 0.279269E-01 - ffm_dgemm : 0.442135E+00 0.559664E-02 - fmf_dgemm : 0.175859E+01 0.222606E-01 - m_diagonalize : 0.400298E-01 0.506706E-03 + FFTs : 0.973885E-01 0.123277E-02 + dot products : 0.259841E+01 0.328912E-01 + geodesic : 0.225142E+01 0.284990E-01 + ffm_dgemm : 0.422830E+00 0.535228E-02 + fmf_dgemm : 0.178146E+01 0.225502E-01 + m_diagonalize : 0.400167E-01 0.506540E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282623E+00 0.357750E-02 - local pseudopotentials : 0.582933E-03 0.737890E-05 - non-local pseudopotentials : 0.298318E+01 0.377618E-01 - hartree potentials : 0.114114E-01 0.144448E-03 - ion-ion interaction : 0.119897E+01 0.151768E-01 - structure factors : 0.954037E-01 0.120764E-02 - phase factors : 0.610352E-04 0.772597E-06 - masking and packing : 0.398567E+00 0.504515E-02 - queue fft : 0.371496E+01 0.470249E-01 - queue fft (serial) : 0.201812E+01 0.255458E-01 - queue fft (message passing): 0.141377E+01 0.178959E-01 + exchange correlation : 0.278961E+00 0.353115E-02 + local pseudopotentials : 0.575066E-03 0.727931E-05 + non-local pseudopotentials : 0.340649E+01 0.431202E-01 + hartree potentials : 0.124357E-01 0.157414E-03 + ion-ion interaction : 0.117924E+01 0.149271E-01 + structure factors : 0.101773E+00 0.128826E-02 + phase factors : 0.560284E-04 0.709220E-06 + masking and packing : 0.359543E+00 0.455118E-02 + queue fft : 0.365961E+01 0.463242E-01 + queue fft (serial) : 0.197257E+01 0.249692E-01 + queue fft (message passing): 0.137834E+01 0.174474E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:45:40 2011 <<< warning: line search expected E= -208.712464 found E= -208.711475 Backtracking to alpha= 1.00 -------- @@ -26308,7 +26315,7 @@ warning: line search expected E= -208.712464 found E= -208.711475 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:45:40 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -26421,7 +26428,7 @@ warning: line search expected E= -208.712464 found E= -208.711475 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:45:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087121925E+03 -0.15499E-04 0.34040E-02 @@ -26429,7 +26436,7 @@ warning: line search expected E= -208.712464 found E= -208.711475 Backtracki 30 -0.2087122203E+03 -0.36780E-08 0.90112E-08 40 -0.2087122203E+03 -0.60723E-09 0.12311E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:45:56 2011 <<< == Summary Of Results == @@ -26612,44 +26619,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.310443E+01 - main loop : 0.171846E+02 - epilogue : 0.368071E-01 - total : 0.203258E+02 - cputime/step: 0.214807E+00 ( 80 evalulations, 35 linesearches) + prologue : 0.304631E+01 + main loop : 0.176957E+02 + epilogue : 0.380440E-01 + total : 0.207800E+02 + cputime/step: 0.221196E+00 ( 80 evalulations, 35 linesearches) Time spent doing total step - FFTs : 0.125293E+00 0.156616E-02 - dot products : 0.265886E+01 0.332357E-01 - geodesic : 0.240301E+01 0.300376E-01 - ffm_dgemm : 0.452137E+00 0.565171E-02 - fmf_dgemm : 0.180063E+01 0.225078E-01 - m_diagonalize : 0.415690E-01 0.519612E-03 + FFTs : 0.124966E+00 0.156207E-02 + dot products : 0.294786E+01 0.368482E-01 + geodesic : 0.244525E+01 0.305656E-01 + ffm_dgemm : 0.435699E+00 0.544624E-02 + fmf_dgemm : 0.182892E+01 0.228615E-01 + m_diagonalize : 0.408611E-01 0.510764E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286431E+00 0.358039E-02 - local pseudopotentials : 0.573349E-02 0.716686E-04 - non-local pseudopotentials : 0.336199E+01 0.420249E-01 - hartree potentials : 0.116835E-01 0.146043E-03 - ion-ion interaction : 0.215290E+01 0.269112E-01 - structure factors : 0.113476E+00 0.141845E-02 - phase factors : 0.610352E-04 0.762939E-06 - masking and packing : 0.419253E+00 0.524066E-02 - queue fft : 0.375875E+01 0.469844E-01 - queue fft (serial) : 0.204110E+01 0.255138E-01 - queue fft (message passing): 0.143071E+01 0.178839E-01 + exchange correlation : 0.282456E+00 0.353070E-02 + local pseudopotentials : 0.454259E-02 0.567824E-04 + non-local pseudopotentials : 0.380923E+01 0.476154E-01 + hartree potentials : 0.128853E-01 0.161067E-03 + ion-ion interaction : 0.212449E+01 0.265561E-01 + structure factors : 0.118547E+00 0.148184E-02 + phase factors : 0.619888E-04 0.774860E-06 + masking and packing : 0.374306E+00 0.467883E-02 + queue fft : 0.371396E+01 0.464245E-01 + queue fft (serial) : 0.200186E+01 0.250233E-01 + queue fft (message passing): 0.139686E+01 0.174607E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:01 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -208.71222035 -5.8D-03 0.37467 0.12218 0.00369 0.01282 2214.2 +@ 26 -208.71222035 -5.8D-03 0.37467 0.12218 0.00369 0.01282 2265.2 **************************************************** @@ -26667,7 +26674,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:34 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:01 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -26782,7 +26789,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:04 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087186797E+03 -0.19387E-03 0.43735E-01 @@ -26791,7 +26798,7 @@ Time spent doing total step 40 -0.2087190346E+03 -0.29677E-08 0.62794E-08 50 -0.2087190346E+03 -0.60365E-09 0.57648E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:27:53 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:46:19 2011 <<< == Summary Of Results == @@ -26897,40 +26904,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312223E+01 - main loop : 0.156308E+02 - epilogue : 0.404751E-01 - total : 0.187935E+02 - cputime/step: 0.153243E+00 ( 102 evalulations, 44 linesearches) + prologue : 0.306252E+01 + main loop : 0.157303E+02 + epilogue : 0.366719E-01 + total : 0.188295E+02 + cputime/step: 0.154218E+00 ( 102 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.126112E+00 0.123639E-02 - dot products : 0.309090E+01 0.303029E-01 - geodesic : 0.296742E+01 0.290924E-01 - ffm_dgemm : 0.571050E+00 0.559853E-02 - fmf_dgemm : 0.219958E+01 0.215645E-01 - m_diagonalize : 0.511341E-01 0.501315E-03 + FFTs : 0.123269E+00 0.120852E-02 + dot products : 0.330830E+01 0.324343E-01 + geodesic : 0.292818E+01 0.287076E-01 + ffm_dgemm : 0.539745E+00 0.529161E-02 + fmf_dgemm : 0.215279E+01 0.211058E-01 + m_diagonalize : 0.500100E-01 0.490294E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.365137E+00 0.357977E-02 - local pseudopotentials : 0.689030E-03 0.675519E-05 - non-local pseudopotentials : 0.379158E+01 0.371723E-01 - hartree potentials : 0.144334E-01 0.141504E-03 - ion-ion interaction : 0.149873E+01 0.146934E-01 - structure factors : 0.120430E+00 0.118069E-02 - phase factors : 0.581741E-04 0.570335E-06 - masking and packing : 0.511135E+00 0.501113E-02 - queue fft : 0.474910E+01 0.465598E-01 - queue fft (serial) : 0.260034E+01 0.254935E-01 - queue fft (message passing): 0.178049E+01 0.174558E-01 + exchange correlation : 0.359792E+00 0.352737E-02 + local pseudopotentials : 0.575066E-03 0.563790E-05 + non-local pseudopotentials : 0.408344E+01 0.400337E-01 + hartree potentials : 0.151010E-01 0.148049E-03 + ion-ion interaction : 0.147468E+01 0.144576E-01 + structure factors : 0.123886E+00 0.121457E-02 + phase factors : 0.588894E-04 0.577347E-06 + masking and packing : 0.456109E+00 0.447166E-02 + queue fft : 0.458643E+01 0.449650E-01 + queue fft (serial) : 0.251885E+01 0.246946E-01 + queue fft (message passing): 0.168521E+01 0.165216E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:27:53 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:19 2011 <<< Line search: step= 1.00 grad=-1.0D-02 hess= 3.4D-03 energy= -208.719035 mode=downhill new step= 1.52 predicted energy= -208.719927 @@ -26949,7 +26956,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:27:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -27064,7 +27071,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:27:56 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087201198E+03 -0.51274E-04 0.11512E-01 @@ -27073,7 +27080,7 @@ Time spent doing total step 40 -0.2087202132E+03 -0.65718E-09 0.16448E-08 50 -0.2087202132E+03 -0.56198E-09 0.21816E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:46:38 2011 <<< == Summary Of Results == @@ -27179,40 +27186,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312282E+01 - main loop : 0.148060E+02 - epilogue : 0.401781E-01 - total : 0.179690E+02 - cputime/step: 0.154229E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.306075E+01 + main loop : 0.151738E+02 + epilogue : 0.368750E-01 + total : 0.182715E+02 + cputime/step: 0.158061E+00 ( 96 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.120154E+00 0.125161E-02 - dot products : 0.279897E+01 0.291559E-01 - geodesic : 0.273690E+01 0.285093E-01 - ffm_dgemm : 0.538598E+00 0.561040E-02 - fmf_dgemm : 0.212531E+01 0.221386E-01 - m_diagonalize : 0.485852E-01 0.506096E-03 + FFTs : 0.116622E+00 0.121481E-02 + dot products : 0.308665E+01 0.321526E-01 + geodesic : 0.272287E+01 0.283632E-01 + ffm_dgemm : 0.505017E+00 0.526059E-02 + fmf_dgemm : 0.210012E+01 0.218763E-01 + m_diagonalize : 0.471737E-01 0.491393E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343686E+00 0.358006E-02 - local pseudopotentials : 0.707865E-03 0.737359E-05 - non-local pseudopotentials : 0.356189E+01 0.371031E-01 - hartree potentials : 0.136812E-01 0.142512E-03 - ion-ion interaction : 0.150297E+01 0.156560E-01 - structure factors : 0.115103E+00 0.119899E-02 - phase factors : 0.679493E-04 0.707805E-06 - masking and packing : 0.501267E+00 0.522153E-02 - queue fft : 0.454476E+01 0.473412E-01 - queue fft (serial) : 0.246491E+01 0.256761E-01 - queue fft (message passing): 0.173878E+01 0.181123E-01 + exchange correlation : 0.338887E+00 0.353007E-02 + local pseudopotentials : 0.591993E-03 0.616660E-05 + non-local pseudopotentials : 0.404359E+01 0.421208E-01 + hartree potentials : 0.146649E-01 0.152759E-03 + ion-ion interaction : 0.147406E+01 0.153548E-01 + structure factors : 0.123296E+00 0.128433E-02 + phase factors : 0.691414E-04 0.720223E-06 + masking and packing : 0.423286E+00 0.440923E-02 + queue fft : 0.436655E+01 0.454849E-01 + queue fft (serial) : 0.237846E+01 0.247756E-01 + queue fft (message passing): 0.162054E+01 0.168806E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:28:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:38 2011 <<< -------- Step 27 @@ -27303,7 +27310,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:38 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -27391,12 +27398,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:11 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:38 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087202132E+03 -0.23090E-09 0.22025E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:46:39 2011 <<< == Summary Of Results == @@ -27579,44 +27586,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.230424E+00 - main loop : 0.564546E+01 - epilogue : 0.368190E-01 - total : 0.591270E+01 - cputime/step: 0.141136E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224059E+00 + main loop : 0.564087E+01 + epilogue : 0.366158E-01 + total : 0.590154E+01 + cputime/step: 0.141022E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.340760E-01 0.851899E-02 - dot products : 0.351971E+00 0.879927E-01 - geodesic : 0.467837E-01 0.116959E-01 - ffm_dgemm : 0.154538E-01 0.386345E-02 - fmf_dgemm : 0.436599E-01 0.109150E-01 - m_diagonalize : 0.245500E-02 0.613749E-03 + FFTs : 0.338821E-01 0.847054E-02 + dot products : 0.407418E+00 0.101855E+00 + geodesic : 0.460997E-01 0.115249E-01 + ffm_dgemm : 0.147369E-01 0.368422E-02 + fmf_dgemm : 0.425353E-01 0.106338E-01 + m_diagonalize : 0.242114E-02 0.605285E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143816E-01 0.359541E-02 - local pseudopotentials : 0.506616E-02 0.126654E-02 - non-local pseudopotentials : 0.566942E+00 0.141736E+00 - hartree potentials : 0.596762E-03 0.149190E-03 - ion-ion interaction : 0.125168E+01 0.312920E+00 - structure factors : 0.332947E-01 0.832367E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.498168E-01 0.124542E-01 - queue fft : 0.194351E+00 0.485878E-01 - queue fft (serial) : 0.103638E+00 0.259094E-01 - queue fft (message passing): 0.763938E-01 0.190985E-01 + exchange correlation : 0.142272E-01 0.355679E-02 + local pseudopotentials : 0.453162E-02 0.113291E-02 + non-local pseudopotentials : 0.643655E+00 0.160914E+00 + hartree potentials : 0.685692E-03 0.171423E-03 + ion-ion interaction : 0.123722E+01 0.309306E+00 + structure factors : 0.330794E-01 0.826985E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.461812E-01 0.115453E-01 + queue fft : 0.188780E+00 0.471950E-01 + queue fft (serial) : 0.998228E-01 0.249557E-01 + queue fft (message passing): 0.720181E-01 0.180045E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:28:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:46:44 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -208.72021322 -8.0D-03 0.38286 0.14102 0.00385 0.01645 2256.9 +@ 27 -208.72021322 -8.0D-03 0.38286 0.14102 0.00385 0.01645 2308.3 **************************************************** @@ -27634,7 +27641,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:46:44 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -27749,7 +27756,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:20 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:46:47 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087175052E+03 -0.50096E-03 0.10280E+00 @@ -27758,7 +27765,7 @@ Time spent doing total step 40 -0.2087184113E+03 -0.91144E-08 0.18374E-07 50 -0.2087184113E+03 -0.90456E-09 0.43922E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:37 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:04 2011 <<< == Summary Of Results == @@ -27864,40 +27871,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312623E+01 - main loop : 0.168834E+02 - epilogue : 0.386472E-01 - total : 0.200483E+02 - cputime/step: 0.156328E+00 ( 108 evalulations, 48 linesearches) + prologue : 0.305933E+01 + main loop : 0.176311E+02 + epilogue : 0.371981E-01 + total : 0.207276E+02 + cputime/step: 0.163251E+00 ( 108 evalulations, 48 linesearches) Time spent doing total step - FFTs : 0.133338E+00 0.123461E-02 - dot products : 0.332653E+01 0.308012E-01 - geodesic : 0.344777E+01 0.319238E-01 - ffm_dgemm : 0.619593E+00 0.573697E-02 - fmf_dgemm : 0.247863E+01 0.229503E-01 - m_diagonalize : 0.562732E-01 0.521048E-03 + FFTs : 0.131535E+00 0.121791E-02 + dot products : 0.371986E+01 0.344431E-01 + geodesic : 0.350392E+01 0.324437E-01 + ffm_dgemm : 0.589809E+00 0.546119E-02 + fmf_dgemm : 0.250999E+01 0.232407E-01 + m_diagonalize : 0.557654E-01 0.516346E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.386771E+00 0.358121E-02 - local pseudopotentials : 0.615120E-03 0.569555E-05 - non-local pseudopotentials : 0.402553E+01 0.372734E-01 - hartree potentials : 0.154879E-01 0.143407E-03 - ion-ion interaction : 0.149281E+01 0.138223E-01 - structure factors : 0.123440E+00 0.114296E-02 - phase factors : 0.617504E-04 0.571763E-06 - masking and packing : 0.543610E+00 0.503342E-02 - queue fft : 0.508662E+01 0.470983E-01 - queue fft (serial) : 0.276463E+01 0.255984E-01 - queue fft (message passing): 0.193098E+01 0.178794E-01 + exchange correlation : 0.380573E+00 0.352383E-02 + local pseudopotentials : 0.588894E-03 0.545272E-05 + non-local pseudopotentials : 0.461848E+01 0.427637E-01 + hartree potentials : 0.168309E-01 0.155842E-03 + ion-ion interaction : 0.147418E+01 0.136498E-01 + structure factors : 0.132018E+00 0.122239E-02 + phase factors : 0.598431E-04 0.554102E-06 + masking and packing : 0.478316E+00 0.442885E-02 + queue fft : 0.499165E+01 0.462190E-01 + queue fft (serial) : 0.268354E+01 0.248476E-01 + queue fft (message passing): 0.187943E+01 0.174021E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:28:37 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:04 2011 <<< Line search: step= 1.00 grad=-1.7D-02 hess= 1.8D-02 energy= -208.718411 mode=bracket new step= 0.45 predicted energy= -208.723940 @@ -27916,7 +27923,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -28029,7 +28036,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:40 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087194061E+03 -0.16280E-03 0.30469E-01 @@ -28038,7 +28045,7 @@ Time spent doing total step 40 -0.2087197064E+03 -0.39563E-08 0.70479E-08 50 -0.2087197064E+03 -0.96991E-09 0.14124E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:28:56 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:23 2011 <<< == Summary Of Results == @@ -28144,40 +28151,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311651E+01 - main loop : 0.156941E+02 - epilogue : 0.407119E-01 - total : 0.188514E+02 - cputime/step: 0.153864E+00 ( 102 evalulations, 45 linesearches) + prologue : 0.304639E+01 + main loop : 0.159957E+02 + epilogue : 0.368171E-01 + total : 0.190789E+02 + cputime/step: 0.156821E+00 ( 102 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.126087E+00 0.123614E-02 - dot products : 0.304022E+01 0.298060E-01 - geodesic : 0.308320E+01 0.302275E-01 - ffm_dgemm : 0.584670E+00 0.573205E-02 - fmf_dgemm : 0.225887E+01 0.221458E-01 - m_diagonalize : 0.537066E-01 0.526536E-03 + FFTs : 0.124214E+00 0.121778E-02 + dot products : 0.327912E+01 0.321483E-01 + geodesic : 0.304521E+01 0.298550E-01 + ffm_dgemm : 0.547837E+00 0.537095E-02 + fmf_dgemm : 0.223520E+01 0.219137E-01 + m_diagonalize : 0.523839E-01 0.513568E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.366051E+00 0.358874E-02 - local pseudopotentials : 0.592947E-03 0.581321E-05 - non-local pseudopotentials : 0.369384E+01 0.362141E-01 - hartree potentials : 0.145214E-01 0.142366E-03 - ion-ion interaction : 0.150359E+01 0.147411E-01 - structure factors : 0.121199E+00 0.118822E-02 - phase factors : 0.660419E-04 0.647470E-06 - masking and packing : 0.521139E+00 0.510920E-02 - queue fft : 0.478639E+01 0.469254E-01 - queue fft (serial) : 0.261741E+01 0.256609E-01 - queue fft (message passing): 0.179947E+01 0.176419E-01 + exchange correlation : 0.359893E+00 0.352836E-02 + local pseudopotentials : 0.605822E-03 0.593943E-05 + non-local pseudopotentials : 0.410879E+01 0.402823E-01 + hartree potentials : 0.161996E-01 0.158819E-03 + ion-ion interaction : 0.147452E+01 0.144560E-01 + structure factors : 0.127141E+00 0.124649E-02 + phase factors : 0.600815E-04 0.589034E-06 + masking and packing : 0.451911E+00 0.443050E-02 + queue fft : 0.459821E+01 0.450805E-01 + queue fft (serial) : 0.252408E+01 0.247459E-01 + queue fft (message passing): 0.168224E+01 0.164926E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:28:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:23 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -28193,7 +28200,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:28:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:23 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -28306,7 +28313,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:28:59 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:26 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087201682E+03 -0.62937E-04 0.12026E-01 @@ -28315,7 +28322,7 @@ Time spent doing total step 40 -0.2087202839E+03 -0.97369E-09 0.20471E-08 50 -0.2087202839E+03 -0.77956E-09 0.29269E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:42 2011 <<< == Summary Of Results == @@ -28421,40 +28428,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.314794E+01 - main loop : 0.147487E+02 - epilogue : 0.371821E-01 - total : 0.179338E+02 - cputime/step: 0.158588E+00 ( 93 evalulations, 41 linesearches) + prologue : 0.304534E+01 + main loop : 0.153704E+02 + epilogue : 0.371311E-01 + total : 0.184529E+02 + cputime/step: 0.165274E+00 ( 93 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.113831E+00 0.122398E-02 - dot products : 0.282188E+01 0.303428E-01 - geodesic : 0.286795E+01 0.308382E-01 - ffm_dgemm : 0.530373E+00 0.570293E-02 - fmf_dgemm : 0.215289E+01 0.231494E-01 - m_diagonalize : 0.482974E-01 0.519327E-03 + FFTs : 0.113712E+00 0.122271E-02 + dot products : 0.312468E+01 0.335987E-01 + geodesic : 0.293275E+01 0.315350E-01 + ffm_dgemm : 0.508286E+00 0.546544E-02 + fmf_dgemm : 0.220009E+01 0.236569E-01 + m_diagonalize : 0.474305E-01 0.510006E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332770E+00 0.357818E-02 - local pseudopotentials : 0.665903E-03 0.716025E-05 - non-local pseudopotentials : 0.360010E+01 0.387108E-01 - hartree potentials : 0.132821E-01 0.142818E-03 - ion-ion interaction : 0.149646E+01 0.160910E-01 - structure factors : 0.118520E+00 0.127441E-02 - phase factors : 0.660419E-04 0.710128E-06 - masking and packing : 0.464473E+00 0.499433E-02 - queue fft : 0.436828E+01 0.469708E-01 - queue fft (serial) : 0.238192E+01 0.256120E-01 - queue fft (message passing): 0.164614E+01 0.177004E-01 + exchange correlation : 0.327878E+00 0.352557E-02 + local pseudopotentials : 0.596046E-03 0.640910E-05 + non-local pseudopotentials : 0.406416E+01 0.437006E-01 + hartree potentials : 0.148215E-01 0.159371E-03 + ion-ion interaction : 0.147404E+01 0.158499E-01 + structure factors : 0.124580E+00 0.133957E-02 + phase factors : 0.760555E-04 0.817801E-06 + masking and packing : 0.429719E+00 0.462063E-02 + queue fft : 0.430022E+01 0.462390E-01 + queue fft (serial) : 0.230849E+01 0.248225E-01 + queue fft (message passing): 0.162315E+01 0.174532E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:29:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:42 2011 <<< warning: line search wanted E= -208.723940 found E= -208.719706 Backtracked to alpha= 0.11 -------- @@ -28546,7 +28553,7 @@ warning: line search wanted E= -208.723940 found E= -208.719706 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:42 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -28634,12 +28641,12 @@ warning: line search wanted E= -208.723940 found E= -208.719706 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:42 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087202839E+03 -0.32377E-09 0.29356E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:47:43 2011 <<< == Summary Of Results == @@ -28822,44 +28829,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.225053E+00 - main loop : 0.563692E+01 - epilogue : 0.356841E-01 - total : 0.589765E+01 - cputime/step: 0.140923E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.225993E+00 + main loop : 0.560409E+01 + epilogue : 0.368659E-01 + total : 0.586695E+01 + cputime/step: 0.140102E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.340328E-01 0.850821E-02 - dot products : 0.355580E+00 0.888950E-01 - geodesic : 0.461934E-01 0.115483E-01 - ffm_dgemm : 0.147309E-01 0.368273E-02 - fmf_dgemm : 0.422955E-01 0.105739E-01 - m_diagonalize : 0.235701E-02 0.589252E-03 + FFTs : 0.343871E-01 0.859678E-02 + dot products : 0.362387E+00 0.905967E-01 + geodesic : 0.486028E-01 0.121507E-01 + ffm_dgemm : 0.142331E-01 0.355828E-02 + fmf_dgemm : 0.449574E-01 0.112393E-01 + m_diagonalize : 0.233126E-02 0.582814E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142899E-01 0.357246E-02 - local pseudopotentials : 0.520515E-02 0.130129E-02 - non-local pseudopotentials : 0.585444E+00 0.146361E+00 - hartree potentials : 0.639439E-03 0.159860E-03 - ion-ion interaction : 0.124956E+01 0.312391E+00 - structure factors : 0.343153E-01 0.857884E-02 - phase factors : 0.648499E-04 0.162125E-04 - masking and packing : 0.454659E-01 0.113665E-01 - queue fft : 0.183986E+00 0.459965E-01 - queue fft (serial) : 0.101675E+00 0.254188E-01 - queue fft (message passing): 0.674527E-01 0.168632E-01 + exchange correlation : 0.141208E-01 0.353020E-02 + local pseudopotentials : 0.433373E-02 0.108343E-02 + non-local pseudopotentials : 0.602169E+00 0.150542E+00 + hartree potentials : 0.659704E-03 0.164926E-03 + ion-ion interaction : 0.123721E+01 0.309303E+00 + structure factors : 0.330727E-01 0.826818E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.460241E-01 0.115060E-01 + queue fft : 0.189078E+00 0.472696E-01 + queue fft (serial) : 0.998957E-01 0.249739E-01 + queue fft (message passing): 0.723131E-01 0.180783E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:29:20 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:47:48 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -208.72028389 -7.1D-05 0.37485 0.14467 0.00038 0.00143 2319.7 +@ 28 -208.72028389 -7.1D-05 0.37485 0.14467 0.00038 0.00143 2372.4 ok ok Restricting overall step due to large component. alpha= 0.67 @@ -28878,7 +28885,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:20 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:47:48 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -28993,7 +29000,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:23 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:47:51 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2086876665E+03 -0.52322E-02 0.98709E+00 @@ -29004,7 +29011,7 @@ Time spent doing total step 50 -0.2086969608E+03 -0.28970E-08 0.40076E-08 60 -0.2086969608E+03 -0.56700E-09 0.15440E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:29:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:11 2011 <<< == Summary Of Results == @@ -29110,40 +29117,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311738E+01 - main loop : 0.200547E+02 - epilogue : 0.367339E-01 - total : 0.232088E+02 - cputime/step: 0.151929E+00 ( 132 evalulations, 54 linesearches) + prologue : 0.306377E+01 + main loop : 0.204326E+02 + epilogue : 0.375872E-01 + total : 0.235340E+02 + cputime/step: 0.154792E+00 ( 132 evalulations, 54 linesearches) Time spent doing total step - FFTs : 0.163496E+00 0.123861E-02 - dot products : 0.392809E+01 0.297583E-01 - geodesic : 0.365919E+01 0.277211E-01 - ffm_dgemm : 0.851262E+00 0.644896E-02 - fmf_dgemm : 0.282823E+01 0.214260E-01 - m_diagonalize : 0.653811E-01 0.495311E-03 + FFTs : 0.160684E+00 0.121730E-02 + dot products : 0.426203E+01 0.322881E-01 + geodesic : 0.364472E+01 0.276115E-01 + ffm_dgemm : 0.794919E+00 0.602211E-02 + fmf_dgemm : 0.280272E+01 0.212328E-01 + m_diagonalize : 0.619245E-01 0.469125E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.473203E+00 0.358487E-02 - local pseudopotentials : 0.653028E-03 0.494719E-05 - non-local pseudopotentials : 0.482075E+01 0.365208E-01 - hartree potentials : 0.171189E-01 0.129689E-03 - ion-ion interaction : 0.179750E+01 0.136175E-01 - structure factors : 0.146214E+00 0.110769E-02 - phase factors : 0.631809E-04 0.478643E-06 - masking and packing : 0.679719E+00 0.514939E-02 - queue fft : 0.626935E+01 0.474951E-01 - queue fft (serial) : 0.339422E+01 0.257138E-01 - queue fft (message passing): 0.239841E+01 0.181697E-01 + exchange correlation : 0.465175E+00 0.352405E-02 + local pseudopotentials : 0.641108E-03 0.485688E-05 + non-local pseudopotentials : 0.536275E+01 0.406269E-01 + hartree potentials : 0.190997E-01 0.144695E-03 + ion-ion interaction : 0.177060E+01 0.134136E-01 + structure factors : 0.154859E+00 0.117318E-02 + phase factors : 0.569820E-04 0.431682E-06 + masking and packing : 0.583300E+00 0.441894E-02 + queue fft : 0.602357E+01 0.456331E-01 + queue fft (serial) : 0.327646E+01 0.248217E-01 + queue fft (message passing): 0.224345E+01 0.169958E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:29:43 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:48:11 2011 <<< Line search: step= 0.67 grad=-7.7D-02 hess= 1.7D-01 energy= -208.696961 mode=bracket new step= 0.23 predicted energy= -208.729204 @@ -29162,7 +29169,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:29:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:11 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -29275,7 +29282,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:29:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087230496E+03 -0.22723E-02 0.43649E+00 @@ -29286,7 +29293,7 @@ Time spent doing total step 50 -0.2087272629E+03 -0.25261E-08 0.39625E-08 60 -0.2087272629E+03 -0.84681E-09 0.78103E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:05 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:35 2011 <<< == Summary Of Results == @@ -29392,40 +29399,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.310602E+01 - main loop : 0.194632E+02 - epilogue : 0.409100E-01 - total : 0.226101E+02 - cputime/step: 0.149717E+00 ( 130 evalulations, 53 linesearches) + prologue : 0.304851E+01 + main loop : 0.203631E+02 + epilogue : 0.365112E-01 + total : 0.234482E+02 + cputime/step: 0.156640E+00 ( 130 evalulations, 53 linesearches) Time spent doing total step - FFTs : 0.158528E+00 0.121945E-02 - dot products : 0.388187E+01 0.298606E-01 - geodesic : 0.340231E+01 0.261716E-01 - ffm_dgemm : 0.823739E+00 0.633645E-02 - fmf_dgemm : 0.264785E+01 0.203681E-01 - m_diagonalize : 0.617709E-01 0.475161E-03 + FFTs : 0.158950E+00 0.122269E-02 + dot products : 0.433906E+01 0.333774E-01 + geodesic : 0.346204E+01 0.266311E-01 + ffm_dgemm : 0.789094E+00 0.606995E-02 + fmf_dgemm : 0.269146E+01 0.207036E-01 + m_diagonalize : 0.614722E-01 0.472863E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.465696E+00 0.358228E-02 - local pseudopotentials : 0.630856E-03 0.485274E-05 - non-local pseudopotentials : 0.477772E+01 0.367517E-01 - hartree potentials : 0.175006E-01 0.134620E-03 - ion-ion interaction : 0.180895E+01 0.139150E-01 - structure factors : 0.149447E+00 0.114959E-02 - phase factors : 0.619888E-04 0.476837E-06 - masking and packing : 0.640529E+00 0.492715E-02 - queue fft : 0.604991E+01 0.465377E-01 - queue fft (serial) : 0.331772E+01 0.255209E-01 - queue fft (message passing): 0.225461E+01 0.173431E-01 + exchange correlation : 0.458773E+00 0.352902E-02 + local pseudopotentials : 0.612020E-03 0.470785E-05 + non-local pseudopotentials : 0.546428E+01 0.420329E-01 + hartree potentials : 0.194182E-01 0.149371E-03 + ion-ion interaction : 0.176865E+01 0.136050E-01 + structure factors : 0.160903E+00 0.123772E-02 + phase factors : 0.691414E-04 0.531857E-06 + masking and packing : 0.580606E+00 0.446620E-02 + queue fft : 0.597558E+01 0.459660E-01 + queue fft (serial) : 0.322725E+01 0.248250E-01 + queue fft (message passing): 0.222815E+01 0.171396E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:05 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:48:35 2011 <<< -------- Step 29 @@ -29516,7 +29523,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:05 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:35 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -29604,12 +29611,12 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087272629E+03 -0.19949E-09 0.36181E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:06 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:48:36 2011 <<< == Summary Of Results == @@ -29792,44 +29799,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.229979E+00 - main loop : 0.567400E+01 - epilogue : 0.357351E-01 - total : 0.593972E+01 - cputime/step: 0.141850E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.224072E+00 + main loop : 0.558306E+01 + epilogue : 0.362160E-01 + total : 0.584334E+01 + cputime/step: 0.139576E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.342515E-01 0.856286E-02 - dot products : 0.368710E+00 0.921774E-01 - geodesic : 0.805280E-01 0.201320E-01 - ffm_dgemm : 0.148368E-01 0.370920E-02 - fmf_dgemm : 0.428200E-01 0.107050E-01 - m_diagonalize : 0.242686E-02 0.606716E-03 + FFTs : 0.342367E-01 0.855917E-02 + dot products : 0.356349E+00 0.890872E-01 + geodesic : 0.778821E-01 0.194705E-01 + ffm_dgemm : 0.139391E-01 0.348479E-02 + fmf_dgemm : 0.404587E-01 0.101147E-01 + m_diagonalize : 0.235581E-02 0.588953E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144181E-01 0.360453E-02 - local pseudopotentials : 0.472188E-02 0.118047E-02 - non-local pseudopotentials : 0.566034E+00 0.141509E+00 - hartree potentials : 0.628710E-03 0.157177E-03 - ion-ion interaction : 0.125326E+01 0.313315E+00 - structure factors : 0.334094E-01 0.835234E-02 - phase factors : 0.627041E-04 0.156760E-04 - masking and packing : 0.498784E-01 0.124696E-01 - queue fft : 0.193553E+00 0.483882E-01 - queue fft (serial) : 0.104047E+00 0.260117E-01 - queue fft (message passing): 0.748839E-01 0.187210E-01 + exchange correlation : 0.141313E-01 0.353283E-02 + local pseudopotentials : 0.505257E-02 0.126314E-02 + non-local pseudopotentials : 0.560795E+00 0.140199E+00 + hartree potentials : 0.651360E-03 0.162840E-03 + ion-ion interaction : 0.123718E+01 0.309295E+00 + structure factors : 0.327623E-01 0.819057E-02 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.451968E-01 0.112992E-01 + queue fft : 0.180975E+00 0.452438E-01 + queue fft (serial) : 0.990300E-01 0.247575E-01 + queue fft (message passing): 0.664449E-01 0.166112E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:11 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:48:41 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -208.72726295 -7.0D-03 0.55655 0.16770 0.00300 0.00939 2371.4 +@ 29 -208.72726295 -7.0D-03 0.55655 0.16770 0.00300 0.00939 2425.3 **************************************************** @@ -29847,7 +29854,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:48:41 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -29962,7 +29969,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:48:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087317793E+03 -0.56962E-03 0.12244E+00 @@ -29972,7 +29979,7 @@ Time spent doing total step 50 -0.2087329068E+03 -0.75904E-09 0.10609E-08 60 -0.2087329068E+03 -0.39982E-09 0.25002E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:33 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:49:03 2011 <<< == Summary Of Results == @@ -30078,40 +30085,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311998E+01 - main loop : 0.186445E+02 - epilogue : 0.366871E-01 - total : 0.218011E+02 - cputime/step: 0.156676E+00 ( 119 evalulations, 51 linesearches) + prologue : 0.305737E+01 + main loop : 0.192694E+02 + epilogue : 0.372801E-01 + total : 0.223640E+02 + cputime/step: 0.161928E+00 ( 119 evalulations, 51 linesearches) Time spent doing total step - FFTs : 0.147662E+00 0.124086E-02 - dot products : 0.362068E+01 0.304259E-01 - geodesic : 0.375333E+01 0.315406E-01 - ffm_dgemm : 0.665480E+00 0.559227E-02 - fmf_dgemm : 0.266876E+01 0.224265E-01 - m_diagonalize : 0.599663E-01 0.503919E-03 + FFTs : 0.145709E+00 0.122445E-02 + dot products : 0.400265E+01 0.336357E-01 + geodesic : 0.375330E+01 0.315403E-01 + ffm_dgemm : 0.627329E+00 0.527167E-02 + fmf_dgemm : 0.265936E+01 0.223476E-01 + m_diagonalize : 0.594833E-01 0.499860E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.426297E+00 0.358233E-02 - local pseudopotentials : 0.591040E-03 0.496672E-05 - non-local pseudopotentials : 0.439978E+01 0.369729E-01 - hartree potentials : 0.165606E-01 0.139164E-03 - ion-ion interaction : 0.179422E+01 0.150775E-01 - structure factors : 0.140853E+00 0.118364E-02 - phase factors : 0.598431E-04 0.502883E-06 - masking and packing : 0.609703E+00 0.512356E-02 - queue fft : 0.563670E+01 0.473672E-01 - queue fft (serial) : 0.305477E+01 0.256703E-01 - queue fft (message passing): 0.215527E+01 0.181115E-01 + exchange correlation : 0.419880E+00 0.352840E-02 + local pseudopotentials : 0.590086E-03 0.495871E-05 + non-local pseudopotentials : 0.500055E+01 0.420214E-01 + hartree potentials : 0.183053E-01 0.153826E-03 + ion-ion interaction : 0.177090E+01 0.148815E-01 + structure factors : 0.149886E+00 0.125955E-02 + phase factors : 0.610352E-04 0.512900E-06 + masking and packing : 0.533122E+00 0.448001E-02 + queue fft : 0.549704E+01 0.461936E-01 + queue fft (serial) : 0.296390E+01 0.249067E-01 + queue fft (message passing): 0.207028E+01 0.173973E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:49:03 2011 <<< Line search: step= 1.00 grad=-2.2D-02 hess= 1.6D-02 energy= -208.732907 mode=downhill new step= 0.68 predicted energy= -208.734610 @@ -30130,7 +30137,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:33 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:49:03 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -30243,7 +30250,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:36 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:49:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087305213E+03 -0.60219E-04 0.13013E-01 @@ -30252,7 +30259,7 @@ Time spent doing total step 40 -0.2087306418E+03 -0.17114E-08 0.37568E-08 50 -0.2087306418E+03 -0.82046E-09 0.20209E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:30:51 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:49:22 2011 <<< == Summary Of Results == @@ -30358,40 +30365,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.310076E+01 - main loop : 0.149728E+02 - epilogue : 0.370240E-01 - total : 0.181106E+02 - cputime/step: 0.155967E+00 ( 96 evalulations, 42 linesearches) + prologue : 0.304800E+01 + main loop : 0.156679E+02 + epilogue : 0.371499E-01 + total : 0.187530E+02 + cputime/step: 0.163207E+00 ( 96 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.119535E+00 0.124516E-02 - dot products : 0.284184E+01 0.296025E-01 - geodesic : 0.284375E+01 0.296224E-01 - ffm_dgemm : 0.544298E+00 0.566977E-02 - fmf_dgemm : 0.217592E+01 0.226658E-01 - m_diagonalize : 0.495677E-01 0.516330E-03 + FFTs : 0.118125E+00 0.123047E-02 + dot products : 0.319239E+01 0.332540E-01 + geodesic : 0.289777E+01 0.301851E-01 + ffm_dgemm : 0.524698E+00 0.546561E-02 + fmf_dgemm : 0.219788E+01 0.228945E-01 + m_diagonalize : 0.497525E-01 0.518255E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343484E+00 0.357796E-02 - local pseudopotentials : 0.577211E-03 0.601262E-05 - non-local pseudopotentials : 0.361416E+01 0.376475E-01 - hartree potentials : 0.135047E-01 0.140674E-03 - ion-ion interaction : 0.149313E+01 0.155534E-01 - structure factors : 0.115838E+00 0.120665E-02 - phase factors : 0.619888E-04 0.645717E-06 - masking and packing : 0.482394E+00 0.502493E-02 - queue fft : 0.451623E+01 0.470440E-01 - queue fft (serial) : 0.245783E+01 0.256024E-01 - queue fft (message passing): 0.171098E+01 0.178227E-01 + exchange correlation : 0.339255E+00 0.353391E-02 + local pseudopotentials : 0.625849E-03 0.651926E-05 + non-local pseudopotentials : 0.411600E+01 0.428750E-01 + hartree potentials : 0.152011E-01 0.158345E-03 + ion-ion interaction : 0.147891E+01 0.154054E-01 + structure factors : 0.124378E+00 0.129561E-02 + phase factors : 0.739098E-04 0.769893E-06 + masking and packing : 0.433234E+00 0.451286E-02 + queue fft : 0.446659E+01 0.465270E-01 + queue fft (serial) : 0.239600E+01 0.249584E-01 + queue fft (message passing): 0.168741E+01 0.175772E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:30:51 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:49:22 2011 <<< warning: line search expected E= -208.734610 found E= -208.730642 Backtracking to alpha= 1.00 -------- @@ -30483,7 +30490,7 @@ warning: line search expected E= -208.734610 found E= -208.730642 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:30:51 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:49:22 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -30596,7 +30603,7 @@ warning: line search expected E= -208.734610 found E= -208.730642 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:30:54 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:49:25 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087327864E+03 -0.60251E-04 0.13019E-01 @@ -30605,7 +30612,7 @@ warning: line search expected E= -208.734610 found E= -208.730642 Backtracki 40 -0.2087329068E+03 -0.16782E-08 0.36612E-08 50 -0.2087329068E+03 -0.79802E-09 0.19591E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:49:40 2011 <<< == Summary Of Results == @@ -30788,44 +30795,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.310560E+01 - main loop : 0.196547E+02 - epilogue : 0.412781E-01 - total : 0.228015E+02 - cputime/step: 0.204736E+00 ( 96 evalulations, 42 linesearches) + prologue : 0.305865E+01 + main loop : 0.203182E+02 + epilogue : 0.371001E-01 + total : 0.234140E+02 + cputime/step: 0.211648E+00 ( 96 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.146713E+00 0.152826E-02 - dot products : 0.302645E+01 0.315255E-01 - geodesic : 0.287374E+01 0.299348E-01 - ffm_dgemm : 0.553598E+00 0.576665E-02 - fmf_dgemm : 0.219360E+01 0.228500E-01 - m_diagonalize : 0.525553E-01 0.547451E-03 + FFTs : 0.144347E+00 0.150361E-02 + dot products : 0.343704E+01 0.358025E-01 + geodesic : 0.287934E+01 0.299932E-01 + ffm_dgemm : 0.519037E+00 0.540664E-02 + fmf_dgemm : 0.218977E+01 0.228101E-01 + m_diagonalize : 0.493102E-01 0.513648E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344504E+00 0.358858E-02 - local pseudopotentials : 0.463009E-02 0.482301E-04 - non-local pseudopotentials : 0.385786E+01 0.401861E-01 - hartree potentials : 0.132213E-01 0.137721E-03 - ion-ion interaction : 0.245855E+01 0.256099E-01 - structure factors : 0.130486E+00 0.135923E-02 - phase factors : 0.619888E-04 0.645717E-06 - masking and packing : 0.523019E+00 0.544811E-02 - queue fft : 0.458095E+01 0.477182E-01 - queue fft (serial) : 0.247659E+01 0.257978E-01 - queue fft (message passing): 0.176250E+01 0.183593E-01 + exchange correlation : 0.341001E+00 0.355209E-02 + local pseudopotentials : 0.448704E-02 0.467400E-04 + non-local pseudopotentials : 0.449438E+01 0.468164E-01 + hartree potentials : 0.150120E-01 0.156375E-03 + ion-ion interaction : 0.243488E+01 0.253634E-01 + structure factors : 0.141712E+00 0.147617E-02 + phase factors : 0.598431E-04 0.623365E-06 + masking and packing : 0.445271E+00 0.463824E-02 + queue fft : 0.446713E+01 0.465326E-01 + queue fft (serial) : 0.240889E+01 0.250926E-01 + queue fft (message passing): 0.167900E+01 0.174896E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:31:14 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:49:45 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -208.73290677 -5.6D-03 0.40813 0.14707 0.00404 0.01290 2434.2 +@ 30 -208.73290677 -5.6D-03 0.40813 0.14707 0.00404 0.01290 2489.8 **************************************************** @@ -30843,7 +30850,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:14 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:49:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -30958,7 +30965,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:49:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087298117E+03 -0.45766E-04 0.10588E-01 @@ -30967,7 +30974,7 @@ Time spent doing total step 40 -0.2087298924E+03 -0.62553E-09 0.14028E-08 50 -0.2087298924E+03 -0.45188E-09 0.19041E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:32 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:50:03 2011 <<< == Summary Of Results == @@ -31073,40 +31080,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312121E+01 - main loop : 0.147174E+02 - epilogue : 0.376711E-01 - total : 0.178763E+02 - cputime/step: 0.154920E+00 ( 95 evalulations, 41 linesearches) + prologue : 0.309577E+01 + main loop : 0.152218E+02 + epilogue : 0.387280E-01 + total : 0.183563E+02 + cputime/step: 0.160230E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.116658E+00 0.122798E-02 - dot products : 0.281480E+01 0.296295E-01 - geodesic : 0.269621E+01 0.283811E-01 - ffm_dgemm : 0.528893E+00 0.556729E-02 - fmf_dgemm : 0.209794E+01 0.220836E-01 - m_diagonalize : 0.482824E-01 0.508236E-03 + FFTs : 0.115874E+00 0.121972E-02 + dot products : 0.309077E+01 0.325344E-01 + geodesic : 0.270947E+01 0.285207E-01 + ffm_dgemm : 0.503062E+00 0.529539E-02 + fmf_dgemm : 0.210529E+01 0.221609E-01 + m_diagonalize : 0.478139E-01 0.503304E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340123E+00 0.358025E-02 - local pseudopotentials : 0.659943E-03 0.694676E-05 - non-local pseudopotentials : 0.361265E+01 0.380279E-01 - hartree potentials : 0.137601E-01 0.144843E-03 - ion-ion interaction : 0.149776E+01 0.157659E-01 - structure factors : 0.117017E+00 0.123176E-02 - phase factors : 0.591278E-04 0.622398E-06 - masking and packing : 0.474718E+00 0.499703E-02 - queue fft : 0.446971E+01 0.470496E-01 - queue fft (serial) : 0.243043E+01 0.255835E-01 - queue fft (message passing): 0.169016E+01 0.177911E-01 + exchange correlation : 0.336066E+00 0.353753E-02 + local pseudopotentials : 0.571012E-03 0.601066E-05 + non-local pseudopotentials : 0.405377E+01 0.426712E-01 + hartree potentials : 0.146208E-01 0.153903E-03 + ion-ion interaction : 0.147810E+01 0.155589E-01 + structure factors : 0.124073E+00 0.130603E-02 + phase factors : 0.617504E-04 0.650004E-06 + masking and packing : 0.423919E+00 0.446231E-02 + queue fft : 0.439583E+01 0.462719E-01 + queue fft (serial) : 0.236734E+01 0.249194E-01 + queue fft (message passing): 0.165176E+01 0.173870E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:31:32 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:50:04 2011 <<< Line search: step= 1.00 grad=-8.6D-03 hess= 1.2D-02 energy= -208.729892 mode=bracket new step= 0.37 predicted energy= -208.734496 @@ -31125,7 +31132,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:32 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:50:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -31240,7 +31247,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:50:07 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087290498E+03 -0.18600E-04 0.42002E-02 @@ -31248,7 +31255,7 @@ Time spent doing total step 30 -0.2087290825E+03 -0.72833E-08 0.18050E-07 40 -0.2087290825E+03 -0.85744E-09 0.40529E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:31:48 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:50:20 2011 <<< == Summary Of Results == @@ -31354,40 +31361,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.315046E+01 - main loop : 0.128778E+02 - epilogue : 0.406990E-01 - total : 0.160690E+02 - cputime/step: 0.153307E+00 ( 84 evalulations, 36 linesearches) + prologue : 0.306641E+01 + main loop : 0.134723E+02 + epilogue : 0.375509E-01 + total : 0.165762E+02 + cputime/step: 0.160384E+00 ( 84 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.103147E+00 0.122794E-02 - dot products : 0.242204E+01 0.288338E-01 - geodesic : 0.236437E+01 0.281473E-01 - ffm_dgemm : 0.468808E+00 0.558105E-02 - fmf_dgemm : 0.190612E+01 0.226919E-01 - m_diagonalize : 0.426989E-01 0.508320E-03 + FFTs : 0.102610E+00 0.122155E-02 + dot products : 0.272120E+01 0.323952E-01 + geodesic : 0.240549E+01 0.286368E-01 + ffm_dgemm : 0.448570E+00 0.534012E-02 + fmf_dgemm : 0.193282E+01 0.230098E-01 + m_diagonalize : 0.420625E-01 0.500744E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300376E+00 0.357591E-02 - local pseudopotentials : 0.844002E-03 0.100476E-04 - non-local pseudopotentials : 0.319002E+01 0.379764E-01 - hartree potentials : 0.115829E-01 0.137891E-03 - ion-ion interaction : 0.119768E+01 0.142580E-01 - structure factors : 0.975204E-01 0.116096E-02 - phase factors : 0.569820E-04 0.678358E-06 - masking and packing : 0.429341E+00 0.511120E-02 - queue fft : 0.396132E+01 0.471586E-01 - queue fft (serial) : 0.215294E+01 0.256302E-01 - queue fft (message passing): 0.150401E+01 0.179049E-01 + exchange correlation : 0.296794E+00 0.353326E-02 + local pseudopotentials : 0.568151E-03 0.676371E-05 + non-local pseudopotentials : 0.365403E+01 0.435003E-01 + hartree potentials : 0.128787E-01 0.153317E-03 + ion-ion interaction : 0.118308E+01 0.140843E-01 + structure factors : 0.104047E+00 0.123866E-02 + phase factors : 0.679493E-04 0.808920E-06 + masking and packing : 0.384786E+00 0.458079E-02 + queue fft : 0.390453E+01 0.464825E-01 + queue fft (serial) : 0.209358E+01 0.249235E-01 + queue fft (message passing): 0.147728E+01 0.175866E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:31:48 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:50:20 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -31403,7 +31410,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:31:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:50:20 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -31518,7 +31525,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:31:51 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:50:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087336837E+03 -0.39670E-05 0.82575E-03 @@ -31526,7 +31533,7 @@ Time spent doing total step 30 -0.2087336908E+03 -0.18909E-08 0.41796E-08 40 -0.2087336908E+03 -0.85943E-09 0.29846E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:50:35 2011 <<< == Summary Of Results == @@ -31632,40 +31639,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.313870E+01 - main loop : 0.114686E+02 - epilogue : 0.371561E-01 - total : 0.146445E+02 - cputime/step: 0.154981E+00 ( 74 evalulations, 32 linesearches) + prologue : 0.307547E+01 + main loop : 0.120637E+02 + epilogue : 0.364258E-01 + total : 0.151756E+02 + cputime/step: 0.163023E+00 ( 74 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.921159E-01 0.124481E-02 - dot products : 0.212955E+01 0.287777E-01 - geodesic : 0.206036E+01 0.278428E-01 - ffm_dgemm : 0.415116E+00 0.560968E-02 - fmf_dgemm : 0.165295E+01 0.223372E-01 - m_diagonalize : 0.382183E-01 0.516463E-03 + FFTs : 0.917165E-01 0.123941E-02 + dot products : 0.242324E+01 0.327465E-01 + geodesic : 0.210602E+01 0.284597E-01 + ffm_dgemm : 0.395998E+00 0.535132E-02 + fmf_dgemm : 0.168159E+01 0.227242E-01 + m_diagonalize : 0.379782E-01 0.513219E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264756E+00 0.357778E-02 - local pseudopotentials : 0.631809E-03 0.853796E-05 - non-local pseudopotentials : 0.277598E+01 0.375133E-01 - hartree potentials : 0.104072E-01 0.140638E-03 - ion-ion interaction : 0.119531E+01 0.161529E-01 - structure factors : 0.911648E-01 0.123196E-02 - phase factors : 0.581741E-04 0.786137E-06 - masking and packing : 0.377255E+00 0.509804E-02 - queue fft : 0.348861E+01 0.471433E-01 - queue fft (serial) : 0.189620E+01 0.256243E-01 - queue fft (message passing): 0.132522E+01 0.179084E-01 + exchange correlation : 0.262098E+00 0.354187E-02 + local pseudopotentials : 0.592947E-03 0.801280E-05 + non-local pseudopotentials : 0.322538E+01 0.435862E-01 + hartree potentials : 0.114934E-01 0.155317E-03 + ion-ion interaction : 0.118555E+01 0.160210E-01 + structure factors : 0.991759E-01 0.134022E-02 + phase factors : 0.579357E-04 0.782915E-06 + masking and packing : 0.334850E+00 0.452500E-02 + queue fft : 0.344508E+01 0.465551E-01 + queue fft (serial) : 0.185171E+01 0.250231E-01 + queue fft (message passing): 0.129966E+01 0.175629E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:32:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:50:35 2011 <<< warning: line search wanted E= -208.734496 found E= -208.729083 Backtracked to alpha= 0.09 -------- @@ -31757,7 +31764,7 @@ warning: line search wanted E= -208.734496 found E= -208.729083 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:50:35 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -31845,12 +31852,12 @@ warning: line search wanted E= -208.734496 found E= -208.729083 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:03 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:50:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087336908E+03 -0.36293E-09 0.37883E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:04 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:50:36 2011 <<< == Summary Of Results == @@ -32033,44 +32040,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.223476E+00 - main loop : 0.563363E+01 - epilogue : 0.370870E-01 - total : 0.589419E+01 - cputime/step: 0.140841E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223576E+00 + main loop : 0.559432E+01 + epilogue : 0.366161E-01 + total : 0.585451E+01 + cputime/step: 0.139858E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.334148E-01 0.835371E-02 - dot products : 0.348608E+00 0.871521E-01 - geodesic : 0.454881E-01 0.113720E-01 - ffm_dgemm : 0.140722E-01 0.351804E-02 - fmf_dgemm : 0.419323E-01 0.104831E-01 - m_diagonalize : 0.234532E-02 0.586331E-03 + FFTs : 0.334389E-01 0.835973E-02 + dot products : 0.350069E+00 0.875171E-01 + geodesic : 0.457578E-01 0.114394E-01 + ffm_dgemm : 0.138252E-01 0.345629E-02 + fmf_dgemm : 0.419459E-01 0.104865E-01 + m_diagonalize : 0.238800E-02 0.597000E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142579E-01 0.356448E-02 - local pseudopotentials : 0.505161E-02 0.126290E-02 - non-local pseudopotentials : 0.576098E+00 0.144025E+00 - hartree potentials : 0.614643E-03 0.153661E-03 - ion-ion interaction : 0.125251E+01 0.313129E+00 - structure factors : 0.335653E-01 0.839132E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.446439E-01 0.111610E-01 - queue fft : 0.184036E+00 0.460090E-01 - queue fft (serial) : 0.101135E+00 0.252839E-01 - queue fft (message passing): 0.680425E-01 0.170106E-01 + exchange correlation : 0.142071E-01 0.355178E-02 + local pseudopotentials : 0.472569E-02 0.118142E-02 + non-local pseudopotentials : 0.579957E+00 0.144989E+00 + hartree potentials : 0.633001E-03 0.158250E-03 + ion-ion interaction : 0.124460E+01 0.311149E+00 + structure factors : 0.321591E-01 0.803977E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.451238E-01 0.112810E-01 + queue fft : 0.182167E+00 0.455418E-01 + queue fft (serial) : 0.100139E+00 0.250347E-01 + queue fft (message passing): 0.670476E-01 0.167619E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:32:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:50:41 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -208.73369082 -7.8D-04 0.38712 0.14383 0.00024 0.00130 2488.7 +@ 31 -208.73369082 -7.8D-04 0.38712 0.14383 0.00024 0.00130 2545.8 ok ok **************************************************** @@ -32088,7 +32095,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:50:41 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -32203,7 +32210,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:50:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087326377E+03 -0.15132E-03 0.35552E-01 @@ -32212,7 +32219,7 @@ Time spent doing total step 40 -0.2087329075E+03 -0.24086E-08 0.49434E-08 50 -0.2087329075E+03 -0.82699E-09 0.39423E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:51:00 2011 <<< == Summary Of Results == @@ -32318,40 +32325,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.313252E+01 - main loop : 0.149343E+02 - epilogue : 0.408559E-01 - total : 0.181076E+02 - cputime/step: 0.153961E+00 ( 97 evalulations, 43 linesearches) + prologue : 0.307886E+01 + main loop : 0.156193E+02 + epilogue : 0.404289E-01 + total : 0.187386E+02 + cputime/step: 0.161024E+00 ( 97 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.122292E+00 0.126075E-02 - dot products : 0.283320E+01 0.292083E-01 - geodesic : 0.285706E+01 0.294542E-01 - ffm_dgemm : 0.555513E+00 0.572694E-02 - fmf_dgemm : 0.215715E+01 0.222387E-01 - m_diagonalize : 0.512052E-01 0.527888E-03 + FFTs : 0.119158E+00 0.122843E-02 + dot products : 0.321428E+01 0.331369E-01 + geodesic : 0.286433E+01 0.295292E-01 + ffm_dgemm : 0.526084E+00 0.542355E-02 + fmf_dgemm : 0.214517E+01 0.221152E-01 + m_diagonalize : 0.509279E-01 0.525030E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.348188E+00 0.358957E-02 - local pseudopotentials : 0.651836E-03 0.671996E-05 - non-local pseudopotentials : 0.350458E+01 0.361297E-01 - hartree potentials : 0.134816E-01 0.138986E-03 - ion-ion interaction : 0.150099E+01 0.154742E-01 - structure factors : 0.116445E+00 0.120047E-02 - phase factors : 0.600815E-04 0.619397E-06 - masking and packing : 0.507056E+00 0.522738E-02 - queue fft : 0.458065E+01 0.472232E-01 - queue fft (serial) : 0.249052E+01 0.256755E-01 - queue fft (message passing): 0.173439E+01 0.178804E-01 + exchange correlation : 0.343712E+00 0.354342E-02 + local pseudopotentials : 0.590801E-03 0.609073E-05 + non-local pseudopotentials : 0.408354E+01 0.420983E-01 + hartree potentials : 0.151143E-01 0.155818E-03 + ion-ion interaction : 0.148124E+01 0.152705E-01 + structure factors : 0.125677E+00 0.129564E-02 + phase factors : 0.591278E-04 0.609565E-06 + masking and packing : 0.441145E+00 0.454789E-02 + queue fft : 0.447986E+01 0.461841E-01 + queue fft (serial) : 0.242161E+01 0.249650E-01 + queue fft (message passing): 0.167324E+01 0.172499E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:32:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:51:00 2011 <<< Line search: step= 1.00 grad=-1.4D-02 hess= 1.5D-02 energy= -208.732908 mode=bracket new step= 0.47 predicted energy= -208.736981 @@ -32370,7 +32377,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:51:00 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -32485,7 +32492,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:51:03 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087274121E+03 -0.42685E-04 0.98311E-02 @@ -32494,7 +32501,7 @@ Time spent doing total step 40 -0.2087274883E+03 -0.80013E-09 0.14610E-08 50 -0.2087274883E+03 -0.59042E-09 0.24797E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:32:44 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:51:18 2011 <<< == Summary Of Results == @@ -32600,40 +32607,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.318011E+01 - main loop : 0.144405E+02 - epilogue : 0.373390E-01 - total : 0.176579E+02 - cputime/step: 0.153622E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.306273E+01 + main loop : 0.146560E+02 + epilogue : 0.370960E-01 + total : 0.177558E+02 + cputime/step: 0.155914E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.115474E+00 0.122845E-02 - dot products : 0.276494E+01 0.294142E-01 - geodesic : 0.261711E+01 0.278416E-01 - ffm_dgemm : 0.523918E+00 0.557360E-02 - fmf_dgemm : 0.202908E+01 0.215859E-01 - m_diagonalize : 0.484931E-01 0.515885E-03 + FFTs : 0.114003E+00 0.121280E-02 + dot products : 0.293106E+01 0.311815E-01 + geodesic : 0.260723E+01 0.277365E-01 + ffm_dgemm : 0.500088E+00 0.532009E-02 + fmf_dgemm : 0.202298E+01 0.215211E-01 + m_diagonalize : 0.480335E-01 0.510994E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336005E+00 0.357452E-02 - local pseudopotentials : 0.969887E-03 0.103179E-04 - non-local pseudopotentials : 0.352227E+01 0.374710E-01 - hartree potentials : 0.133748E-01 0.142285E-03 - ion-ion interaction : 0.149103E+01 0.158620E-01 - structure factors : 0.119927E+00 0.127582E-02 - phase factors : 0.581741E-04 0.618874E-06 - masking and packing : 0.459280E+00 0.488596E-02 - queue fft : 0.436432E+01 0.464289E-01 - queue fft (serial) : 0.239770E+01 0.255075E-01 - queue fft (message passing): 0.162234E+01 0.172589E-01 + exchange correlation : 0.332154E+00 0.353355E-02 + local pseudopotentials : 0.586033E-03 0.623439E-05 + non-local pseudopotentials : 0.380715E+01 0.405016E-01 + hartree potentials : 0.141149E-01 0.150158E-03 + ion-ion interaction : 0.147762E+01 0.157194E-01 + structure factors : 0.120617E+00 0.128316E-02 + phase factors : 0.641346E-04 0.682283E-06 + masking and packing : 0.414156E+00 0.440591E-02 + queue fft : 0.423670E+01 0.450712E-01 + queue fft (serial) : 0.232778E+01 0.247636E-01 + queue fft (message passing): 0.155241E+01 0.165150E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:32:44 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:51:18 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -32649,7 +32656,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:32:44 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:51:18 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -32762,7 +32769,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:32:48 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:51:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087301189E+03 -0.20407E-04 0.44966E-02 @@ -32770,7 +32777,7 @@ Time spent doing total step 30 -0.2087301550E+03 -0.99031E-08 0.23006E-07 40 -0.2087301550E+03 -0.86381E-09 0.54483E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:51:34 2011 <<< == Summary Of Results == @@ -32876,40 +32883,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.314979E+01 - main loop : 0.128666E+02 - epilogue : 0.365450E-01 - total : 0.160530E+02 - cputime/step: 0.155020E+00 ( 83 evalulations, 37 linesearches) + prologue : 0.306199E+01 + main loop : 0.133521E+02 + epilogue : 0.386670E-01 + total : 0.164527E+02 + cputime/step: 0.160868E+00 ( 83 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.101070E+00 0.121771E-02 - dot products : 0.251003E+01 0.302413E-01 - geodesic : 0.252897E+01 0.304695E-01 - ffm_dgemm : 0.474672E+00 0.571894E-02 - fmf_dgemm : 0.187933E+01 0.226426E-01 - m_diagonalize : 0.438392E-01 0.528183E-03 + FFTs : 0.101347E+00 0.122104E-02 + dot products : 0.275701E+01 0.332170E-01 + geodesic : 0.258932E+01 0.311966E-01 + ffm_dgemm : 0.456428E+00 0.549914E-02 + fmf_dgemm : 0.191698E+01 0.230961E-01 + m_diagonalize : 0.435998E-01 0.525299E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296757E+00 0.357539E-02 - local pseudopotentials : 0.650883E-03 0.784196E-05 - non-local pseudopotentials : 0.310922E+01 0.374605E-01 - hartree potentials : 0.121870E-01 0.146831E-03 - ion-ion interaction : 0.119367E+01 0.143815E-01 - structure factors : 0.964377E-01 0.116190E-02 - phase factors : 0.572205E-04 0.689403E-06 - masking and packing : 0.410127E+00 0.494129E-02 - queue fft : 0.386827E+01 0.466056E-01 - queue fft (serial) : 0.211958E+01 0.255371E-01 - queue fft (message passing): 0.145063E+01 0.174775E-01 + exchange correlation : 0.293072E+00 0.353098E-02 + local pseudopotentials : 0.586987E-03 0.707213E-05 + non-local pseudopotentials : 0.347402E+01 0.418557E-01 + hartree potentials : 0.135727E-01 0.163526E-03 + ion-ion interaction : 0.118007E+01 0.142177E-01 + structure factors : 0.101344E+00 0.122101E-02 + phase factors : 0.638962E-04 0.769833E-06 + masking and packing : 0.378577E+00 0.456117E-02 + queue fft : 0.380405E+01 0.458319E-01 + queue fft (serial) : 0.205388E+01 0.247455E-01 + queue fft (message passing): 0.142528E+01 0.171720E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:33:00 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:51:34 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -32925,7 +32932,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:51:34 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -33040,7 +33047,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:04 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:51:37 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087319986E+03 -0.91238E-05 0.20030E-02 @@ -33048,7 +33055,7 @@ Time spent doing total step 30 -0.2087320147E+03 -0.47089E-08 0.10559E-07 40 -0.2087320147E+03 -0.80315E-09 0.21690E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:16 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:51:50 2011 <<< == Summary Of Results == @@ -33154,40 +33161,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.313701E+01 - main loop : 0.121733E+02 - epilogue : 0.370200E-01 - total : 0.153473E+02 - cputime/step: 0.154092E+00 ( 79 evalulations, 35 linesearches) + prologue : 0.306089E+01 + main loop : 0.127081E+02 + epilogue : 0.369649E-01 + total : 0.158060E+02 + cputime/step: 0.160862E+00 ( 79 evalulations, 35 linesearches) Time spent doing total step - FFTs : 0.100084E+00 0.126688E-02 - dot products : 0.222955E+01 0.282222E-01 - geodesic : 0.227661E+01 0.288178E-01 - ffm_dgemm : 0.469100E+00 0.593797E-02 - fmf_dgemm : 0.183584E+01 0.232385E-01 - m_diagonalize : 0.422328E-01 0.534592E-03 + FFTs : 0.973480E-01 0.123225E-02 + dot products : 0.254557E+01 0.322224E-01 + geodesic : 0.226682E+01 0.286940E-01 + ffm_dgemm : 0.434387E+00 0.549857E-02 + fmf_dgemm : 0.181851E+01 0.230192E-01 + m_diagonalize : 0.411329E-01 0.520670E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.284244E+00 0.359803E-02 - local pseudopotentials : 0.689030E-03 0.872189E-05 - non-local pseudopotentials : 0.284135E+01 0.359664E-01 - hartree potentials : 0.108602E-01 0.137471E-03 - ion-ion interaction : 0.119931E+01 0.151812E-01 - structure factors : 0.918310E-01 0.116242E-02 - phase factors : 0.557899E-04 0.706202E-06 - masking and packing : 0.427136E+00 0.540678E-02 - queue fft : 0.377878E+01 0.478327E-01 - queue fft (serial) : 0.203977E+01 0.258198E-01 - queue fft (message passing): 0.145993E+01 0.184801E-01 + exchange correlation : 0.278927E+00 0.353073E-02 + local pseudopotentials : 0.622034E-03 0.787385E-05 + non-local pseudopotentials : 0.335871E+01 0.425153E-01 + hartree potentials : 0.123203E-01 0.155953E-03 + ion-ion interaction : 0.118393E+01 0.149865E-01 + structure factors : 0.100471E+00 0.127179E-02 + phase factors : 0.739098E-04 0.935567E-06 + masking and packing : 0.358107E+00 0.453300E-02 + queue fft : 0.366111E+01 0.463431E-01 + queue fft (serial) : 0.197128E+01 0.249529E-01 + queue fft (message passing): 0.137665E+01 0.174260E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:33:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:51:50 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -33203,7 +33210,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:16 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:51:50 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -33318,7 +33325,7 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:51:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087301928E+03 -0.87080E-05 0.19642E-02 @@ -33326,7 +33333,7 @@ Time spent doing total step 30 -0.2087302080E+03 -0.41036E-08 0.91774E-08 40 -0.2087302080E+03 -0.95633E-09 0.14419E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:52:05 2011 <<< == Summary Of Results == @@ -33432,40 +33439,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312363E+01 - main loop : 0.119778E+02 - epilogue : 0.367341E-01 - total : 0.151382E+02 - cputime/step: 0.153562E+00 ( 78 evalulations, 34 linesearches) + prologue : 0.308706E+01 + main loop : 0.125152E+02 + epilogue : 0.376320E-01 + total : 0.156399E+02 + cputime/step: 0.160452E+00 ( 78 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.966878E-01 0.123959E-02 - dot products : 0.225091E+01 0.288578E-01 - geodesic : 0.218886E+01 0.280623E-01 - ffm_dgemm : 0.440514E+00 0.564762E-02 - fmf_dgemm : 0.174573E+01 0.223811E-01 - m_diagonalize : 0.405846E-01 0.520315E-03 + FFTs : 0.957527E-01 0.122760E-02 + dot products : 0.254506E+01 0.326290E-01 + geodesic : 0.222407E+01 0.285137E-01 + ffm_dgemm : 0.424584E+00 0.544338E-02 + fmf_dgemm : 0.176810E+01 0.226679E-01 + m_diagonalize : 0.401077E-01 0.514202E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279336E+00 0.358123E-02 - local pseudopotentials : 0.581980E-03 0.746128E-05 - non-local pseudopotentials : 0.290664E+01 0.372646E-01 - hartree potentials : 0.108490E-01 0.139090E-03 - ion-ion interaction : 0.119666E+01 0.153418E-01 - structure factors : 0.930946E-01 0.119352E-02 - phase factors : 0.610352E-04 0.782502E-06 - masking and packing : 0.397035E+00 0.509019E-02 - queue fft : 0.366377E+01 0.469714E-01 - queue fft (serial) : 0.199772E+01 0.256118E-01 - queue fft (message passing): 0.138884E+01 0.178057E-01 + exchange correlation : 0.276392E+00 0.354348E-02 + local pseudopotentials : 0.609875E-03 0.781891E-05 + non-local pseudopotentials : 0.333817E+01 0.427970E-01 + hartree potentials : 0.117714E-01 0.150916E-03 + ion-ion interaction : 0.118450E+01 0.151859E-01 + structure factors : 0.995800E-01 0.127667E-02 + phase factors : 0.658035E-04 0.843635E-06 + masking and packing : 0.362109E+00 0.464243E-02 + queue fft : 0.360583E+01 0.462286E-01 + queue fft (serial) : 0.194281E+01 0.249078E-01 + queue fft (message passing): 0.135781E+01 0.174078E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:33:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:52:06 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -33481,7 +33488,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:52:06 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -33569,14 +33576,14 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:52:06 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087303090E+03 -0.10334E-06 0.22311E-04 20 -0.2087303092E+03 -0.21197E-08 0.64809E-08 30 -0.2087303092E+03 -0.66466E-09 0.53113E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:52:14 2011 <<< == Summary Of Results == @@ -33682,40 +33689,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.223602E+00 - main loop : 0.847003E+01 - epilogue : 0.409040E-01 - total : 0.873453E+01 - cputime/step: 0.156852E+00 ( 54 evalulations, 23 linesearches) + prologue : 0.225630E+00 + main loop : 0.847811E+01 + epilogue : 0.396531E-01 + total : 0.874339E+01 + cputime/step: 0.157002E+00 ( 54 evalulations, 23 linesearches) Time spent doing total step - FFTs : 0.671265E-01 0.124308E-02 - dot products : 0.161849E+01 0.299720E-01 - geodesic : 0.154323E+01 0.285784E-01 - ffm_dgemm : 0.291946E+00 0.540640E-02 - fmf_dgemm : 0.116726E+01 0.216159E-01 - m_diagonalize : 0.263915E-01 0.488732E-03 + FFTs : 0.660026E-01 0.122227E-02 + dot products : 0.166564E+01 0.308452E-01 + geodesic : 0.154469E+01 0.286054E-01 + ffm_dgemm : 0.282335E+00 0.522843E-02 + fmf_dgemm : 0.117186E+01 0.217011E-01 + m_diagonalize : 0.262084E-01 0.485341E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.192860E+00 0.357149E-02 - local pseudopotentials : 0.612020E-03 0.113337E-04 - non-local pseudopotentials : 0.207825E+01 0.384862E-01 - hartree potentials : 0.768304E-02 0.142278E-03 - ion-ion interaction : 0.895217E+00 0.165781E-01 - structure factors : 0.693743E-01 0.128471E-02 - phase factors : 0.650883E-04 0.120534E-05 - masking and packing : 0.274123E+00 0.507635E-02 - queue fft : 0.251842E+01 0.466375E-01 - queue fft (serial) : 0.137863E+01 0.255301E-01 - queue fft (message passing): 0.946321E+00 0.175245E-01 + exchange correlation : 0.190805E+00 0.353343E-02 + local pseudopotentials : 0.591993E-03 0.109628E-04 + non-local pseudopotentials : 0.215687E+01 0.399420E-01 + hartree potentials : 0.791454E-02 0.146566E-03 + ion-ion interaction : 0.885904E+00 0.164056E-01 + structure factors : 0.691137E-01 0.127988E-02 + phase factors : 0.710487E-04 0.131572E-05 + masking and packing : 0.246182E+00 0.455892E-02 + queue fft : 0.242824E+01 0.449673E-01 + queue fft (serial) : 0.133403E+01 0.247043E-01 + queue fft (message passing): 0.893757E+00 0.165511E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:33:40 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:52:14 2011 <<< warning: line search wanted E= -208.736981 found E= -208.727488 Giving up search, set alpha= 0.06 -------- @@ -33807,7 +33814,7 @@ warning: line search wanted E= -208.736981 found E= -208.727488 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:52:14 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -33922,14 +33929,14 @@ warning: line search wanted E= -208.736981 found E= -208.727488 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:33:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:52:17 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.2087299979E+03 -0.78559E-06 0.14488E-03 20 -0.2087299993E+03 -0.95831E-08 0.36304E-07 30 -0.2087299993E+03 -0.85042E-09 0.28996E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:33:52 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:52:27 2011 <<< == Summary Of Results == @@ -34112,44 +34119,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.316761E+01 - main loop : 0.136135E+02 - epilogue : 0.368791E-01 - total : 0.168180E+02 - cputime/step: 0.234716E+00 ( 58 evalulations, 26 linesearches) + prologue : 0.308536E+01 + main loop : 0.141085E+02 + epilogue : 0.370471E-01 + total : 0.172309E+02 + cputime/step: 0.243251E+00 ( 58 evalulations, 26 linesearches) Time spent doing total step - FFTs : 0.997317E-01 0.171951E-02 - dot products : 0.185954E+01 0.320611E-01 - geodesic : 0.160675E+01 0.277025E-01 - ffm_dgemm : 0.345792E+00 0.596194E-02 - fmf_dgemm : 0.133854E+01 0.230783E-01 - m_diagonalize : 0.317264E-01 0.547006E-03 + FFTs : 0.983820E-01 0.169624E-02 + dot products : 0.215222E+01 0.371072E-01 + geodesic : 0.164298E+01 0.283273E-01 + ffm_dgemm : 0.326221E+00 0.562451E-02 + fmf_dgemm : 0.135787E+01 0.234116E-01 + m_diagonalize : 0.312772E-01 0.539262E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208414E+00 0.359334E-02 - local pseudopotentials : 0.507498E-02 0.874996E-04 - non-local pseudopotentials : 0.247232E+01 0.426263E-01 - hartree potentials : 0.802040E-02 0.138283E-03 - ion-ion interaction : 0.184878E+01 0.318755E-01 - structure factors : 0.857105E-01 0.147777E-02 - phase factors : 0.550747E-04 0.949564E-06 - masking and packing : 0.330043E+00 0.569039E-02 - queue fft : 0.275643E+01 0.475246E-01 - queue fft (serial) : 0.149259E+01 0.257344E-01 - queue fft (message passing): 0.105975E+01 0.182716E-01 + exchange correlation : 0.205955E+00 0.355095E-02 + local pseudopotentials : 0.459290E-02 0.791879E-04 + non-local pseudopotentials : 0.289938E+01 0.499893E-01 + hartree potentials : 0.930262E-02 0.160390E-03 + ion-ion interaction : 0.183874E+01 0.317025E-01 + structure factors : 0.920203E-01 0.158656E-02 + phase factors : 0.526905E-04 0.908457E-06 + masking and packing : 0.285415E+00 0.492096E-02 + queue fft : 0.270819E+01 0.466929E-01 + queue fft (serial) : 0.145256E+01 0.250441E-01 + queue fft (message passing): 0.102372E+01 0.176503E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:33:56 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:52:32 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -208.72999927 3.7D-03 0.39942 0.14443 0.00020 0.00103 2596.6 +@ 32 -208.72999927 3.7D-03 0.39942 0.14443 0.00020 0.00103 2656.2 ok ok Restricting overall step due to uphill motion. alpha= 0.50 @@ -34168,7 +34175,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:33:56 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:52:32 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -34198,7 +34205,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991712618815 48.00000000000001 8.2873811848571677E-005 + 47.99983531385544 47.99999999999999 1.6468614455789066E-004 number of processors used: 1 processor grid : 1 x 1 @@ -34255,20 +34262,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.076 0.270 > - a2=< -0.030 10.995 -0.014 > - a3=< -1.389 -0.090 10.022 > - reciprocal: b1=< 0.942 0.003 0.131 > - b2=< 0.006 0.571 0.006 > - b3=< -0.025 0.001 0.623 > - lattice: a= 6.640 b= 10.995 c= 10.118 - alpha= 90.559 beta= 95.552 gamma= 90.815 - omega= 735.2 + lattice: a1=< 6.635 -0.077 0.273 > + a2=< -0.031 10.992 -0.012 > + a3=< -1.386 -0.088 10.015 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.001 0.624 > + lattice: a= 6.641 b= 10.992 c= 10.111 + alpha= 90.535 beta= 95.514 gamma= 90.825 + omega= 734.6 - density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62484001 + madelung= 1.62518836 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -34283,86 +34290,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:00 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:52:35 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087391628E+03 -0.22635E-03 0.62958E-01 - 20 -0.2087395488E+03 -0.36800E-05 0.94273E-05 - 30 -0.2087395572E+03 -0.11218E-06 0.31332E-06 - 40 -0.2087395575E+03 -0.27902E-08 0.72195E-08 - 50 -0.2087395575E+03 -0.74643E-09 0.65177E-10 + 10 -0.2087365765E+03 -0.23202E-03 0.63033E-01 + 20 -0.2087369725E+03 -0.37789E-05 0.98405E-05 + 30 -0.2087369813E+03 -0.11689E-06 0.32705E-06 + 40 -0.2087369815E+03 -0.29011E-08 0.75273E-08 + 50 -0.2087369815E+03 -0.77299E-09 0.65782E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:15 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:52:51 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087395575E+03 ( -0.99400E+01/ion) - total orbital energy: 0.2210350763E+02 ( 0.46049E+00/electron) - hartree energy : 0.4823106370E+02 ( 0.10048E+01/electron) - exc-corr energy : -0.5250599607E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.1980056233E+03 ( -0.94288E+01/ion) + total energy : -0.2087369815E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2214228394E+02 ( 0.46130E+00/electron) + hartree energy : 0.4820787963E+02 ( 0.10043E+01/electron) + exc-corr energy : -0.5251400464E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1980673337E+03 ( -0.94318E+01/ion) - kinetic (planewave) : 0.1478947335E+03 ( 0.30811E+01/electron) - V_local (planewave) : -0.1504509290E+03 ( -0.31344E+01/electron) - V_nl (planewave) : -0.3902806249E+01 ( -0.81308E-01/electron) - V_Coul (planewave) : 0.9646212740E+02 ( 0.20096E+01/electron) - V_xc. (planewave) : -0.6789961802E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8505456746E+00 + kinetic (planewave) : 0.1479300198E+03 ( 0.30819E+01/electron) + V_local (planewave) : -0.1503871634E+03 ( -0.31331E+01/electron) + V_nl (planewave) : -0.3906379165E+01 ( -0.81383E-01/electron) + V_Coul (planewave) : 0.9641575926E+02 ( 0.20087E+01/electron) + V_xc. (planewave) : -0.6790995254E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8503191984E+00 orbital energies: - 0.6479434E+00 ( 17.632eV) - 0.5821567E+00 ( 15.841eV) - 0.5754677E+00 ( 15.659eV) - 0.5646211E+00 ( 15.364eV) - 0.5525605E+00 ( 15.036eV) - 0.5294603E+00 ( 14.407eV) - 0.5180903E+00 ( 14.098eV) - 0.5088133E+00 ( 13.846eV) - 0.4975549E+00 ( 13.539eV) - 0.4866805E+00 ( 13.243eV) - 0.4698222E+00 ( 12.785eV) - 0.4692631E+00 ( 12.769eV) - 0.4510466E+00 ( 12.274eV) - 0.4402809E+00 ( 11.981eV) - 0.4256016E+00 ( 11.581eV) - 0.4168814E+00 ( 11.344eV) - 0.4011900E+00 ( 10.917eV) - 0.3882408E+00 ( 10.565eV) - 0.3837540E+00 ( 10.443eV) - 0.3697968E+00 ( 10.063eV) - 0.3646487E+00 ( 9.923eV) - 0.3363385E+00 ( 9.152eV) - 0.3224187E+00 ( 8.774eV) - 0.3126040E+00 ( 8.506eV) - 0.3036592E+00 ( 8.263eV) - 0.2895881E+00 ( 7.880eV) - 0.2839422E+00 ( 7.727eV) - 0.2667846E+00 ( 7.260eV) - 0.2513208E+00 ( 6.839eV) - 0.2288088E+00 ( 6.226eV) - 0.2031104E+00 ( 5.527eV) - 0.1840037E+00 ( 5.007eV) - 0.1765754E+00 ( 4.805eV) - 0.1442055E+00 ( 3.924eV) - 0.1369447E+00 ( 3.726eV) - 0.9389062E-01 ( 2.555eV) - -0.4687984E-01 ( -1.276eV) - -0.1009075E+00 ( -2.746eV) - -0.1494935E+00 ( -4.068eV) - -0.1525157E+00 ( -4.150eV) - -0.1663409E+00 ( -4.526eV) - -0.1704210E+00 ( -4.637eV) - -0.1801705E+00 ( -4.903eV) - -0.2304412E+00 ( -6.271eV) - -0.2676361E+00 ( -7.283eV) - -0.3114439E+00 ( -8.475eV) - -0.3235789E+00 ( -8.805eV) - -0.4264875E+00 ( -11.605eV) + 0.6484436E+00 ( 17.645eV) + 0.5828951E+00 ( 15.862eV) + 0.5760375E+00 ( 15.675eV) + 0.5654360E+00 ( 15.386eV) + 0.5530229E+00 ( 15.049eV) + 0.5298357E+00 ( 14.418eV) + 0.5187030E+00 ( 14.115eV) + 0.5092695E+00 ( 13.858eV) + 0.4981771E+00 ( 13.556eV) + 0.4873240E+00 ( 13.261eV) + 0.4702167E+00 ( 12.795eV) + 0.4696733E+00 ( 12.781eV) + 0.4514882E+00 ( 12.286eV) + 0.4408389E+00 ( 11.996eV) + 0.4259157E+00 ( 11.590eV) + 0.4175014E+00 ( 11.361eV) + 0.4016825E+00 ( 10.930eV) + 0.3886328E+00 ( 10.575eV) + 0.3842253E+00 ( 10.455eV) + 0.3702455E+00 ( 10.075eV) + 0.3650491E+00 ( 9.934eV) + 0.3366564E+00 ( 9.161eV) + 0.3228852E+00 ( 8.786eV) + 0.3130733E+00 ( 8.519eV) + 0.3039278E+00 ( 8.270eV) + 0.2898458E+00 ( 7.887eV) + 0.2842957E+00 ( 7.736eV) + 0.2672520E+00 ( 7.272eV) + 0.2515356E+00 ( 6.845eV) + 0.2290482E+00 ( 6.233eV) + 0.2033723E+00 ( 5.534eV) + 0.1844120E+00 ( 5.018eV) + 0.1768159E+00 ( 4.811eV) + 0.1444915E+00 ( 3.932eV) + 0.1371464E+00 ( 3.732eV) + 0.9411642E-01 ( 2.561eV) + -0.4650651E-01 ( -1.266eV) + -0.1004234E+00 ( -2.733eV) + -0.1492957E+00 ( -4.063eV) + -0.1520917E+00 ( -4.139eV) + -0.1659496E+00 ( -4.516eV) + -0.1700098E+00 ( -4.626eV) + -0.1799171E+00 ( -4.896eV) + -0.2300993E+00 ( -6.261eV) + -0.2672779E+00 ( -7.273eV) + -0.3111612E+00 ( -8.467eV) + -0.3232968E+00 ( -8.797eV) + -0.4263171E+00 ( -11.601eV) - Total PSPW energy : -0.2087395575E+03 + Total PSPW energy : -0.2087369815E+03 === Spin Contamination === @@ -34398,43 +34405,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311970E+01 - main loop : 0.157756E+02 - epilogue : 0.363750E-01 - total : 0.189317E+02 - cputime/step: 0.156195E+00 ( 101 evalulations, 44 linesearches) + prologue : 0.307889E+01 + main loop : 0.163671E+02 + epilogue : 0.372310E-01 + total : 0.194832E+02 + cputime/step: 0.162050E+00 ( 101 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.122918E+00 0.121701E-02 - dot products : 0.304490E+01 0.301475E-01 - geodesic : 0.305684E+01 0.302658E-01 - ffm_dgemm : 0.569152E+00 0.563516E-02 - fmf_dgemm : 0.230922E+01 0.228636E-01 - m_diagonalize : 0.519798E-01 0.514651E-03 + FFTs : 0.123610E+00 0.122386E-02 + dot products : 0.340021E+01 0.336654E-01 + geodesic : 0.306318E+01 0.303285E-01 + ffm_dgemm : 0.546076E+00 0.540670E-02 + fmf_dgemm : 0.228510E+01 0.226248E-01 + m_diagonalize : 0.524137E-01 0.518948E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.361624E+00 0.358044E-02 - local pseudopotentials : 0.602961E-03 0.596991E-05 - non-local pseudopotentials : 0.388102E+01 0.384260E-01 - hartree potentials : 0.141783E-01 0.140379E-03 - ion-ion interaction : 0.149628E+01 0.148146E-01 - structure factors : 0.120681E+00 0.119486E-02 - phase factors : 0.669956E-04 0.663323E-06 - masking and packing : 0.504875E+00 0.499876E-02 - queue fft : 0.474941E+01 0.470239E-01 - queue fft (serial) : 0.258654E+01 0.256093E-01 - queue fft (message passing): 0.179575E+01 0.177797E-01 + exchange correlation : 0.358176E+00 0.354630E-02 + local pseudopotentials : 0.597954E-03 0.592033E-05 + non-local pseudopotentials : 0.432954E+01 0.428668E-01 + hartree potentials : 0.158520E-01 0.156950E-03 + ion-ion interaction : 0.148358E+01 0.146889E-01 + structure factors : 0.128295E+00 0.127025E-02 + phase factors : 0.638962E-04 0.632635E-06 + masking and packing : 0.449311E+00 0.444863E-02 + queue fft : 0.469419E+01 0.464771E-01 + queue fft (serial) : 0.252434E+01 0.249935E-01 + queue fft (message passing): 0.176589E+01 0.174840E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:34:15 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:52:51 2011 <<< Line search: - step= 0.50 grad=-3.4D-02 hess= 3.0D-02 energy= -208.739557 mode=downhill - new step= 0.57 predicted energy= -208.739703 + step= 0.50 grad=-3.6D-02 hess= 4.5D-02 energy= -208.736982 mode=downhill + new step= 0.41 predicted energy= -208.737384 **************************************************** * * * NWPW PSPW Calculation * @@ -34450,7 +34457,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:15 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:52:51 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -34480,7 +34487,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995982951238 48.00000000000000 4.0170487622503970E-005 + 47.99995865097420 48.00000000000001 4.1349025799775063E-005 number of processors used: 1 processor grid : 1 x 1 @@ -34537,20 +34544,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.076 0.270 > - a2=< -0.030 10.995 -0.014 > - a3=< -1.388 -0.090 10.022 > - reciprocal: b1=< 0.942 0.003 0.131 > - b2=< 0.006 0.571 0.006 > - b3=< -0.025 0.001 0.623 > - lattice: a= 6.640 b= 10.995 c= 10.118 - alpha= 90.557 beta= 95.550 gamma= 90.815 - omega= 735.1 + lattice: a1=< 6.635 -0.077 0.272 > + a2=< -0.031 10.993 -0.012 > + a3=< -1.387 -0.088 10.017 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.001 0.624 > + lattice: a= 6.641 b= 10.993 c= 10.113 + alpha= 90.542 beta= 95.525 gamma= 90.822 + omega= 734.8 - density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62486431 + madelung= 1.62508946 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -34565,85 +34572,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:52:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087369614E+03 -0.43293E-05 0.12237E-02 - 20 -0.2087369686E+03 -0.68792E-07 0.18650E-06 - 30 -0.2087369687E+03 -0.20886E-08 0.59861E-08 - 40 -0.2087369687E+03 -0.97312E-09 0.30494E-10 + 10 -0.2087335719E+03 -0.79042E-05 0.22538E-02 + 20 -0.2087335853E+03 -0.13378E-06 0.33275E-06 + 30 -0.2087335856E+03 -0.40549E-08 0.12800E-07 + 40 -0.2087335856E+03 -0.86528E-09 0.14293E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:30 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:53:06 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087369687E+03 ( -0.99399E+01/ion) - total orbital energy: 0.2210312273E+02 ( 0.46048E+00/electron) - hartree energy : 0.4825792408E+02 ( 0.10054E+01/electron) - exc-corr energy : -0.5250685317E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.1979763389E+03 ( -0.94274E+01/ion) + total energy : -0.2087335856E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2213661983E+02 ( 0.46118E+00/electron) + hartree energy : 0.4817058749E+02 ( 0.10036E+01/electron) + exc-corr energy : -0.5250989905E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1980938953E+03 ( -0.94330E+01/ion) - kinetic (planewave) : 0.1478943408E+03 ( 0.30811E+01/electron) - V_local (planewave) : -0.1505020912E+03 ( -0.31355E+01/electron) - V_nl (planewave) : -0.3903950388E+01 ( -0.81332E-01/electron) - V_Coul (planewave) : 0.9651584816E+02 ( 0.20107E+01/electron) - V_xc. (planewave) : -0.6790102469E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8505478803E+00 + kinetic (planewave) : 0.1479037958E+03 ( 0.30813E+01/electron) + V_local (planewave) : -0.1503131241E+03 ( -0.31315E+01/electron) + V_nl (planewave) : -0.3891050474E+01 ( -0.81064E-01/electron) + V_Coul (planewave) : 0.9634117499E+02 ( 0.20071E+01/electron) + V_xc. (planewave) : -0.6790417645E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8503309553E+00 orbital energies: - 0.6478183E+00 ( 17.628eV) - 0.5821987E+00 ( 15.843eV) - 0.5758400E+00 ( 15.670eV) - 0.5652025E+00 ( 15.380eV) - 0.5518366E+00 ( 15.016eV) - 0.5295723E+00 ( 14.411eV) - 0.5182348E+00 ( 14.102eV) - 0.5090041E+00 ( 13.851eV) - 0.4975498E+00 ( 13.539eV) - 0.4867052E+00 ( 13.244eV) - 0.4700656E+00 ( 12.791eV) - 0.4696458E+00 ( 12.780eV) - 0.4509832E+00 ( 12.272eV) - 0.4396305E+00 ( 11.963eV) - 0.4252889E+00 ( 11.573eV) - 0.4169531E+00 ( 11.346eV) - 0.4010722E+00 ( 10.914eV) - 0.3883443E+00 ( 10.567eV) - 0.3841546E+00 ( 10.453eV) - 0.3696771E+00 ( 10.060eV) - 0.3648489E+00 ( 9.928eV) - 0.3361043E+00 ( 9.146eV) - 0.3225057E+00 ( 8.776eV) - 0.3126717E+00 ( 8.508eV) - 0.3033034E+00 ( 8.253eV) - 0.2895936E+00 ( 7.880eV) - 0.2844698E+00 ( 7.741eV) - 0.2667690E+00 ( 7.259eV) - 0.2513824E+00 ( 6.841eV) - 0.2288651E+00 ( 6.228eV) - 0.2028406E+00 ( 5.520eV) - 0.1837820E+00 ( 5.001eV) - 0.1764734E+00 ( 4.802eV) - 0.1441211E+00 ( 3.922eV) - 0.1367885E+00 ( 3.722eV) - 0.9381807E-01 ( 2.553eV) - -0.4684376E-01 ( -1.275eV) - -0.1010774E+00 ( -2.750eV) - -0.1496019E+00 ( -4.071eV) - -0.1519883E+00 ( -4.136eV) - -0.1662501E+00 ( -4.524eV) - -0.1703242E+00 ( -4.635eV) - -0.1804351E+00 ( -4.910eV) - -0.2305988E+00 ( -6.275eV) - -0.2674393E+00 ( -7.277eV) - -0.3114875E+00 ( -8.476eV) - -0.3239359E+00 ( -8.815eV) - -0.4265718E+00 ( -11.608eV) + 0.6485790E+00 ( 17.649eV) + 0.5829263E+00 ( 15.862eV) + 0.5754416E+00 ( 15.659eV) + 0.5647963E+00 ( 15.369eV) + 0.5538907E+00 ( 15.072eV) + 0.5296241E+00 ( 14.412eV) + 0.5183498E+00 ( 14.105eV) + 0.5089368E+00 ( 13.849eV) + 0.4980657E+00 ( 13.553eV) + 0.4874060E+00 ( 13.263eV) + 0.4697420E+00 ( 12.782eV) + 0.4690848E+00 ( 12.765eV) + 0.4515086E+00 ( 12.286eV) + 0.4416078E+00 ( 12.017eV) + 0.4262419E+00 ( 11.599eV) + 0.4173594E+00 ( 11.357eV) + 0.4017130E+00 ( 10.931eV) + 0.3883577E+00 ( 10.568eV) + 0.3837528E+00 ( 10.443eV) + 0.3703931E+00 ( 10.079eV) + 0.3649301E+00 ( 9.930eV) + 0.3368851E+00 ( 9.167eV) + 0.3226922E+00 ( 8.781eV) + 0.3130589E+00 ( 8.519eV) + 0.3043314E+00 ( 8.281eV) + 0.2898291E+00 ( 7.887eV) + 0.2836388E+00 ( 7.718eV) + 0.2671754E+00 ( 7.270eV) + 0.2513912E+00 ( 6.841eV) + 0.2288284E+00 ( 6.227eV) + 0.2036779E+00 ( 5.542eV) + 0.1846572E+00 ( 5.025eV) + 0.1768776E+00 ( 4.813eV) + 0.1446415E+00 ( 3.936eV) + 0.1372886E+00 ( 3.736eV) + 0.9415740E-01 ( 2.562eV) + -0.4673684E-01 ( -1.272eV) + -0.1003507E+00 ( -2.731eV) + -0.1492417E+00 ( -4.061eV) + -0.1529533E+00 ( -4.162eV) + -0.1662053E+00 ( -4.523eV) + -0.1702728E+00 ( -4.633eV) + -0.1796561E+00 ( -4.889eV) + -0.2300250E+00 ( -6.259eV) + -0.2676827E+00 ( -7.284eV) + -0.3112218E+00 ( -8.469eV) + -0.3229003E+00 ( -8.787eV) + -0.4262817E+00 ( -11.600eV) - Total PSPW energy : -0.2087369687E+03 + Total PSPW energy : -0.2087335856E+03 === Spin Contamination === @@ -34679,41 +34686,41 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.315660E+01 - main loop : 0.114390E+02 - epilogue : 0.371671E-01 - total : 0.146328E+02 - cputime/step: 0.154581E+00 ( 74 evalulations, 32 linesearches) + prologue : 0.307689E+01 + main loop : 0.122273E+02 + epilogue : 0.379150E-01 + total : 0.153421E+02 + cputime/step: 0.158796E+00 ( 77 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.930405E-01 0.125730E-02 - dot products : 0.210536E+01 0.284509E-01 - geodesic : 0.206812E+01 0.279475E-01 - ffm_dgemm : 0.423999E+00 0.572972E-02 - fmf_dgemm : 0.166293E+01 0.224721E-01 - m_diagonalize : 0.384791E-01 0.519988E-03 + FFTs : 0.947900E-01 0.123104E-02 + dot products : 0.245798E+01 0.319218E-01 + geodesic : 0.212270E+01 0.275675E-01 + ffm_dgemm : 0.420339E+00 0.545895E-02 + fmf_dgemm : 0.169366E+01 0.219956E-01 + m_diagonalize : 0.399694E-01 0.519084E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265978E+00 0.359430E-02 - local pseudopotentials : 0.895977E-03 0.121078E-04 - non-local pseudopotentials : 0.270763E+01 0.365896E-01 - hartree potentials : 0.102160E-01 0.138054E-03 - ion-ion interaction : 0.120410E+01 0.162716E-01 - structure factors : 0.898321E-01 0.121395E-02 - phase factors : 0.550747E-04 0.744253E-06 - masking and packing : 0.398487E+00 0.538496E-02 - queue fft : 0.355278E+01 0.480106E-01 - queue fft (serial) : 0.191199E+01 0.258377E-01 - queue fft (message passing): 0.136967E+01 0.185090E-01 + exchange correlation : 0.272783E+00 0.354263E-02 + local pseudopotentials : 0.578880E-03 0.751793E-05 + non-local pseudopotentials : 0.320865E+01 0.416708E-01 + hartree potentials : 0.119264E-01 0.154888E-03 + ion-ion interaction : 0.118417E+01 0.153788E-01 + structure factors : 0.100103E+00 0.130003E-02 + phase factors : 0.660419E-04 0.857688E-06 + masking and packing : 0.354258E+00 0.460076E-02 + queue fft : 0.355746E+01 0.462008E-01 + queue fft (serial) : 0.192334E+01 0.249785E-01 + queue fft (message passing): 0.133027E+01 0.172762E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:34:30 2011 <<< -warning: line search expected E= -208.739703 found E= -208.736969 Backtracking to alpha= 0.50 + >>> JOB COMPLETED AT Thu Apr 7 07:53:06 2011 <<< +warning: line search expected E= -208.737384 found E= -208.733586 Backtracking to alpha= 0.50 -------- Step 33 @@ -34727,45 +34734,45 @@ warning: line search expected E= -208.739703 found E= -208.736969 Backtracki No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01382335 5.17551563 3.18697428 - 2 Si 14.0000 4.20188512 5.65406155 7.09140681 - 3 Si 14.0000 1.38670011 9.73347215 3.93965843 - 4 Si 14.0000 3.82900836 1.09610503 6.33872266 + 1 Si 14.0000 1.01450839 5.17444178 3.18643626 + 2 Si 14.0000 4.20400176 5.65323218 7.09021289 + 3 Si 14.0000 1.38735414 9.73109099 3.93967065 + 4 Si 14.0000 3.83115601 1.09658296 6.33697851 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75616168 7.66374629 8.84016045 - 7 Mg 12.0000 4.45954679 3.16583089 1.43822064 - 8 O 8.0000 0.55147447 8.27167859 1.58474606 - 9 O 8.0000 4.66423400 2.55789860 8.69363503 - 10 O 8.0000 3.61187961 6.74996994 3.87884689 - 11 O 8.0000 1.60382886 4.07960725 6.39953420 - 12 O 8.0000 1.77164726 4.57347945 0.38084823 - 13 O 8.0000 3.44406121 6.25609774 9.89753287 - 14 O 8.0000 1.34388752 1.60425028 2.58366348 - 15 O 8.0000 3.87182095 9.22532691 7.69471762 - 16 O 8.0000 4.36532564 10.69015848 3.60519164 - 17 O 8.0000 0.85038282 0.13941870 6.67318945 - 18 O 8.0000 0.11835332 7.31491968 5.53620997 - 19 O 8.0000 5.09735515 3.51465750 4.74217113 - 20 H 1.0000 4.79121436 8.28702701 4.25292518 - 21 H 1.0000 0.42449411 2.54255018 6.02545592 + 6 Mg 12.0000 0.75824075 7.66312081 8.83633028 + 7 Mg 12.0000 4.46026940 3.16455315 1.44031887 + 8 O 8.0000 0.55146477 8.26936880 1.58553669 + 9 O 8.0000 4.66704538 2.55830516 8.69111247 + 10 O 8.0000 3.61296169 6.74820486 3.87957540 + 11 O 8.0000 1.60554846 4.07946910 6.39707376 + 12 O 8.0000 1.77167403 4.57190218 0.38240385 + 13 O 8.0000 3.44683612 6.25577178 9.89424530 + 14 O 8.0000 1.34466540 1.60411465 2.58304356 + 15 O 8.0000 3.87384475 9.22355931 7.69360559 + 16 O 8.0000 4.36617281 10.68701161 3.60722071 + 17 O 8.0000 0.85233734 0.14066235 6.66942844 + 18 O 8.0000 0.11945696 7.31379434 5.53407256 + 19 O 8.0000 5.09905319 3.51387962 4.74257660 + 20 H 1.0000 4.79244209 8.28470539 4.25433933 + 21 H 1.0000 0.42606806 2.54296857 6.02230982 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.634 -0.076 0.270 > - a2=< -0.030 10.995 -0.014 > - a3=< -1.389 -0.090 10.022 > - a= 6.640 b= 10.995 c= 10.118 - alpha= 90.559 beta= 95.552 gamma= 90.815 - omega= 735.2 + a1=< 6.635 -0.077 0.273 > + a2=< -0.031 10.992 -0.012 > + a3=< -1.386 -0.088 10.015 > + a= 6.641 b= 10.992 c= 10.111 + alpha= 90.535 beta= 95.514 gamma= 90.825 + omega= 734.6 reciprocal lattice vectors in a.u. - b1=< 0.942 0.003 0.131 > - b2=< 0.006 0.571 0.006 > - b3=< -0.025 0.001 0.623 > + b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.001 0.624 > Atomic Mass ----------- @@ -34804,649 +34811,7 @@ warning: line search expected E= -208.739703 found E= -208.736969 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.076 0.270 > - a2=< -0.030 10.995 -0.014 > - a3=< -1.389 -0.090 10.022 > - reciprocal: b1=< 0.942 0.003 0.131 > - b2=< 0.006 0.571 0.006 > - b3=< -0.025 0.001 0.623 > - lattice: a= 6.640 b= 10.995 c= 10.118 - alpha= 90.559 beta= 95.552 gamma= 90.815 - omega= 735.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62484001 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087395491E+03 -0.49208E-05 0.12238E-02 - 20 -0.2087395573E+03 -0.75534E-07 0.21636E-06 - 30 -0.2087395575E+03 -0.22021E-08 0.63367E-08 - 40 -0.2087395575E+03 -0.69875E-09 0.57269E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:34:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087395575E+03 ( -0.99400E+01/ion) - total orbital energy: 0.2210350407E+02 ( 0.46049E+00/electron) - hartree energy : 0.4823106067E+02 ( 0.10048E+01/electron) - exc-corr energy : -0.5250599671E+02 ( -0.10939E+01/electron) - ion-ion energy : -0.1980056233E+03 ( -0.94288E+01/ion) - - kinetic (planewave) : 0.1478947485E+03 ( 0.30811E+01/electron) - V_local (planewave) : -0.1504509186E+03 ( -0.31344E+01/electron) - V_nl (planewave) : -0.3902827992E+01 ( -0.81309E-01/electron) - V_Coul (planewave) : 0.9646212133E+02 ( 0.20096E+01/electron) - V_xc. (planewave) : -0.6789961919E+02 ( -0.14146E+01/electron) - Virial Coefficient : -0.8505457138E+00 - - orbital energies: - 0.6479432E+00 ( 17.632eV) - 0.5821567E+00 ( 15.841eV) - 0.5754677E+00 ( 15.659eV) - 0.5646214E+00 ( 15.364eV) - 0.5525606E+00 ( 15.036eV) - 0.5294605E+00 ( 14.407eV) - 0.5180901E+00 ( 14.098eV) - 0.5088135E+00 ( 13.846eV) - 0.4975548E+00 ( 13.539eV) - 0.4866802E+00 ( 13.243eV) - 0.4698222E+00 ( 12.785eV) - 0.4692631E+00 ( 12.769eV) - 0.4510467E+00 ( 12.274eV) - 0.4402810E+00 ( 11.981eV) - 0.4256016E+00 ( 11.581eV) - 0.4168815E+00 ( 11.344eV) - 0.4011902E+00 ( 10.917eV) - 0.3882411E+00 ( 10.565eV) - 0.3837539E+00 ( 10.443eV) - 0.3697968E+00 ( 10.063eV) - 0.3646486E+00 ( 9.923eV) - 0.3363387E+00 ( 9.152eV) - 0.3224186E+00 ( 8.774eV) - 0.3126040E+00 ( 8.506eV) - 0.3036590E+00 ( 8.263eV) - 0.2895880E+00 ( 7.880eV) - 0.2839421E+00 ( 7.727eV) - 0.2667846E+00 ( 7.260eV) - 0.2513208E+00 ( 6.839eV) - 0.2288088E+00 ( 6.226eV) - 0.2031103E+00 ( 5.527eV) - 0.1840036E+00 ( 5.007eV) - 0.1765752E+00 ( 4.805eV) - 0.1442051E+00 ( 3.924eV) - 0.1369444E+00 ( 3.726eV) - 0.9389022E-01 ( 2.555eV) - -0.4687983E-01 ( -1.276eV) - -0.1009071E+00 ( -2.746eV) - -0.1494937E+00 ( -4.068eV) - -0.1525154E+00 ( -4.150eV) - -0.1663407E+00 ( -4.526eV) - -0.1704213E+00 ( -4.637eV) - -0.1801705E+00 ( -4.903eV) - -0.2304412E+00 ( -6.271eV) - -0.2676361E+00 ( -7.283eV) - -0.3114441E+00 ( -8.475eV) - -0.3235791E+00 ( -8.805eV) - -0.4264878E+00 ( -11.605eV) - - Total PSPW energy : -0.2087395575E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00728 0.00559 -0.00065 ) - 2 Si ( -0.00728 -0.00559 0.00065 ) - 3 Si ( -0.01718 -0.00557 0.02100 ) - 4 Si ( 0.01718 0.00557 -0.02100 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00451 0.01412 -0.01514 ) - 7 Mg ( -0.00451 -0.01412 0.01514 ) - 8 O ( -0.00699 0.00128 0.01060 ) - 9 O ( 0.00699 -0.00128 -0.01060 ) - 10 O ( -0.00277 0.00647 0.01623 ) - 11 O ( 0.00277 -0.00647 -0.01623 ) - 12 O ( -0.00225 -0.00798 -0.01380 ) - 13 O ( 0.00225 0.00798 0.01380 ) - 14 O ( -0.00038 -0.00486 0.01083 ) - 15 O ( 0.00038 0.00486 -0.01083 ) - 16 O ( 0.01629 -0.01400 -0.00679 ) - 17 O ( -0.01629 0.01400 0.00679 ) - 18 O ( -0.01177 -0.00849 0.00687 ) - 19 O ( 0.01177 0.00849 -0.00687 ) - 20 H ( -0.00409 0.00227 -0.02383 ) - 21 H ( 0.00409 -0.00227 0.02383 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.840445E-01 - |F|/nion = 0.400212E-02 - max|Fatom|= 0.276992E-01 ( 1.424eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00170 0.01678 -0.06058 ) - ( 0.01834 0.01520 -0.04956 ) - ( -0.07575 -0.04464 0.07675 ) - =================================================== - |S| = 0.14353E+00 - pressure = 0.301E-01 au - = 0.885E+01 Mbar - = 0.885E+03 GPa - = 0.874E+07 atm - - - dE/da = -0.00499 - dE/db = 0.01521 - dE/dc = 0.08478 - dE/dalpha = 0.50010 - dE/dbeta = 0.50201 - dE/dgamma = -0.11639 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309916E+01 - main loop : 0.167356E+02 - epilogue : 0.359161E-01 - total : 0.198707E+02 - cputime/step: 0.217346E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.120742E+00 0.156808E-02 - dot products : 0.250399E+01 0.325193E-01 - geodesic : 0.226201E+01 0.293767E-01 - ffm_dgemm : 0.430144E+00 0.558629E-02 - fmf_dgemm : 0.173790E+01 0.225701E-01 - m_diagonalize : 0.393305E-01 0.510785E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275277E+00 0.357503E-02 - local pseudopotentials : 0.469232E-02 0.609392E-04 - non-local pseudopotentials : 0.330779E+01 0.429584E-01 - hartree potentials : 0.106814E-01 0.138719E-03 - ion-ion interaction : 0.215313E+01 0.279627E-01 - structure factors : 0.110934E+00 0.144070E-02 - phase factors : 0.648499E-04 0.842206E-06 - masking and packing : 0.403298E+00 0.523763E-02 - queue fft : 0.363425E+01 0.471980E-01 - queue fft (serial) : 0.197924E+01 0.257044E-01 - queue fft (message passing): 0.137318E+01 0.178335E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:34:50 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -208.73955746 -9.6D-03 0.23486 0.09829 0.00255 0.00816 2650.0 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:34:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988220611972 47.99999999999999 1.1779388027832738E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.077 0.276 > - a2=< -0.031 10.990 -0.010 > - a3=< -1.384 -0.086 10.012 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.001 0.624 > - lattice: a= 6.641 b= 10.990 c= 10.108 - alpha= 90.519 beta= 95.487 gamma= 90.830 - omega= 734.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62525226 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:34:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087397967E+03 -0.29148E-03 0.67642E-01 - 20 -0.2087403049E+03 -0.54562E-05 0.14661E-04 - 30 -0.2087403178E+03 -0.15591E-06 0.46922E-06 - 40 -0.2087403181E+03 -0.44417E-08 0.89254E-08 - 50 -0.2087403181E+03 -0.77368E-09 0.19095E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087403181E+03 ( -0.99400E+01/ion) - total orbital energy: 0.2215676621E+02 ( 0.46160E+00/electron) - hartree energy : 0.4839547757E+02 ( 0.10082E+01/electron) - exc-corr energy : -0.5252135378E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.1979018960E+03 ( -0.94239E+01/ion) - - kinetic (planewave) : 0.1479708471E+03 ( 0.30827E+01/electron) - V_local (planewave) : -0.1507388126E+03 ( -0.31404E+01/electron) - V_nl (planewave) : -0.3944580317E+01 ( -0.82179E-01/electron) - V_Coul (planewave) : 0.9679095513E+02 ( 0.20165E+01/electron) - V_xc. (planewave) : -0.6792164305E+02 ( -0.14150E+01/electron) - Virial Coefficient : -0.8502626250E+00 - - orbital energies: - 0.6466974E+00 ( 17.598eV) - 0.5813933E+00 ( 15.821eV) - 0.5786034E+00 ( 15.745eV) - 0.5671030E+00 ( 15.432eV) - 0.5510688E+00 ( 14.995eV) - 0.5316961E+00 ( 14.468eV) - 0.5194436E+00 ( 14.135eV) - 0.5109814E+00 ( 13.905eV) - 0.4991383E+00 ( 13.582eV) - 0.4867184E+00 ( 13.244eV) - 0.4730963E+00 ( 12.874eV) - 0.4718230E+00 ( 12.839eV) - 0.4518159E+00 ( 12.295eV) - 0.4373894E+00 ( 11.902eV) - 0.4260513E+00 ( 11.594eV) - 0.4172097E+00 ( 11.353eV) - 0.4019238E+00 ( 10.937eV) - 0.3901672E+00 ( 10.617eV) - 0.3862597E+00 ( 10.511eV) - 0.3703433E+00 ( 10.078eV) - 0.3650772E+00 ( 9.934eV) - 0.3368635E+00 ( 9.167eV) - 0.3226272E+00 ( 8.779eV) - 0.3129469E+00 ( 8.516eV) - 0.3013899E+00 ( 8.201eV) - 0.2909299E+00 ( 7.917eV) - 0.2877905E+00 ( 7.831eV) - 0.2668067E+00 ( 7.260eV) - 0.2515107E+00 ( 6.844eV) - 0.2295592E+00 ( 6.247eV) - 0.2017366E+00 ( 5.490eV) - 0.1822687E+00 ( 4.960eV) - 0.1764757E+00 ( 4.802eV) - 0.1429110E+00 ( 3.889eV) - 0.1361643E+00 ( 3.705eV) - 0.9326032E-01 ( 2.538eV) - -0.4700162E-01 ( -1.279eV) - -0.9944568E-01 ( -2.706eV) - -0.1483418E+00 ( -4.037eV) - -0.1490205E+00 ( -4.055eV) - -0.1644306E+00 ( -4.474eV) - -0.1695139E+00 ( -4.613eV) - -0.1808044E+00 ( -4.920eV) - -0.2306381E+00 ( -6.276eV) - -0.2653054E+00 ( -7.219eV) - -0.3109176E+00 ( -8.461eV) - -0.3262651E+00 ( -8.878eV) - -0.4271740E+00 ( -11.624eV) - - Total PSPW energy : -0.2087403181E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312190E+01 - main loop : 0.161879E+02 - epilogue : 0.410869E-01 - total : 0.193509E+02 - cputime/step: 0.154170E+00 ( 105 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.130455E+00 0.124243E-02 - dot products : 0.315212E+01 0.300202E-01 - geodesic : 0.313510E+01 0.298581E-01 - ffm_dgemm : 0.599642E+00 0.571087E-02 - fmf_dgemm : 0.232720E+01 0.221638E-01 - m_diagonalize : 0.538042E-01 0.512421E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375663E+00 0.357774E-02 - local pseudopotentials : 0.649929E-03 0.618980E-05 - non-local pseudopotentials : 0.393371E+01 0.374639E-01 - hartree potentials : 0.148277E-01 0.141216E-03 - ion-ion interaction : 0.149462E+01 0.142344E-01 - structure factors : 0.122991E+00 0.117134E-02 - phase factors : 0.658035E-04 0.626700E-06 - masking and packing : 0.531034E+00 0.505746E-02 - queue fft : 0.493275E+01 0.469786E-01 - queue fft (serial) : 0.268089E+01 0.255323E-01 - queue fft (message passing): 0.186866E+01 0.177968E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:35:09 2011 <<< - Line search: - step= 0.90 grad=-1.2D-02 hess= 1.2D-02 energy= -208.740318 mode=downhill - new step= 0.48 predicted energy= -208.742412 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:53:06 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -35532,19 +34897,19 @@ Time spent doing total step supercell: cell_name: cell_default lattice: a1=< 6.635 -0.077 0.273 > - a2=< -0.031 10.993 -0.012 > - a3=< -1.386 -0.088 10.017 > + a2=< -0.031 10.992 -0.012 > + a3=< -1.386 -0.088 10.015 > reciprocal: b1=< 0.942 0.003 0.130 > b2=< 0.006 0.572 0.006 > b3=< -0.026 0.001 0.624 > - lattice: a= 6.641 b= 10.993 c= 10.113 - alpha= 90.537 beta= 95.517 gamma= 90.823 - omega= 734.7 + lattice: a= 6.641 b= 10.992 c= 10.111 + alpha= 90.535 beta= 95.514 gamma= 90.825 + omega= 734.6 - density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62506206 + madelung= 1.62518836 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -35559,86 +34924,448 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:53:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087386119E+03 -0.66001E-04 0.14412E-01 - 20 -0.2087387280E+03 -0.12757E-05 0.33600E-05 - 30 -0.2087387311E+03 -0.36901E-07 0.11191E-06 - 40 -0.2087387311E+03 -0.11077E-08 0.20455E-08 - 50 -0.2087387311E+03 -0.82484E-09 0.39069E-11 + 10 -0.2087369662E+03 -0.88909E-05 0.22549E-02 + 20 -0.2087369812E+03 -0.14703E-06 0.37886E-06 + 30 -0.2087369815E+03 -0.44136E-08 0.13700E-07 + 40 -0.2087369815E+03 -0.94674E-09 0.15905E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:53:22 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087387311E+03 ( -0.99399E+01/ion) - total orbital energy: 0.2213160878E+02 ( 0.46108E+00/electron) - hartree energy : 0.4831253061E+02 ( 0.10065E+01/electron) - exc-corr energy : -0.5251374146E+02 ( -0.10940E+01/electron) - ion-ion energy : -0.1979548545E+03 ( -0.94264E+01/ion) + total energy : -0.2087369815E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2214229800E+02 ( 0.46130E+00/electron) + hartree energy : 0.4820789453E+02 ( 0.10043E+01/electron) + exc-corr energy : -0.5251400747E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1980673337E+03 ( -0.94318E+01/ion) - kinetic (planewave) : 0.1479297866E+03 ( 0.30819E+01/electron) - V_local (planewave) : -0.1505893247E+03 ( -0.31373E+01/electron) - V_nl (planewave) : -0.3923127654E+01 ( -0.81732E-01/electron) - V_Coul (planewave) : 0.9662506122E+02 ( 0.20130E+01/electron) - V_xc. (planewave) : -0.6791078664E+02 ( -0.14148E+01/electron) - Virial Coefficient : -0.8503911261E+00 + kinetic (planewave) : 0.1479300345E+03 ( 0.30819E+01/electron) + V_local (planewave) : -0.1503871856E+03 ( -0.31331E+01/electron) + V_nl (planewave) : -0.3906383815E+01 ( -0.81383E-01/electron) + V_Coul (planewave) : 0.9641578907E+02 ( 0.20087E+01/electron) + V_xc. (planewave) : -0.6790995621E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8503191183E+00 orbital energies: - 0.6472560E+00 ( 17.613eV) - 0.5817187E+00 ( 15.829eV) - 0.5771196E+00 ( 15.704eV) - 0.5661099E+00 ( 15.405eV) - 0.5517290E+00 ( 15.013eV) - 0.5305793E+00 ( 14.438eV) - 0.5187473E+00 ( 14.116eV) - 0.5099408E+00 ( 13.876eV) - 0.4983995E+00 ( 13.562eV) - 0.4867593E+00 ( 13.246eV) - 0.4713274E+00 ( 12.826eV) - 0.4708872E+00 ( 12.814eV) - 0.4514564E+00 ( 12.285eV) - 0.4387547E+00 ( 11.939eV) - 0.4257063E+00 ( 11.584eV) - 0.4170885E+00 ( 11.350eV) - 0.4016182E+00 ( 10.929eV) - 0.3893100E+00 ( 10.594eV) - 0.3852423E+00 ( 10.483eV) - 0.3700258E+00 ( 10.069eV) - 0.3649173E+00 ( 9.930eV) - 0.3365871E+00 ( 9.159eV) - 0.3225531E+00 ( 8.777eV) - 0.3128264E+00 ( 8.513eV) - 0.3024188E+00 ( 8.229eV) - 0.2903280E+00 ( 7.900eV) - 0.2860274E+00 ( 7.783eV) - 0.2668357E+00 ( 7.261eV) - 0.2514508E+00 ( 6.842eV) - 0.2291810E+00 ( 6.236eV) - 0.2023074E+00 ( 5.505eV) - 0.1831088E+00 ( 4.983eV) - 0.1764950E+00 ( 4.803eV) - 0.1434904E+00 ( 3.905eV) - 0.1365016E+00 ( 3.714eV) - 0.9349007E-01 ( 2.544eV) - -0.4697782E-01 ( -1.278eV) - -0.1001516E+00 ( -2.725eV) - -0.1492513E+00 ( -4.061eV) - -0.1502846E+00 ( -4.089eV) - -0.1653094E+00 ( -4.498eV) - -0.1699552E+00 ( -4.625eV) - -0.1805278E+00 ( -4.912eV) - -0.2305311E+00 ( -6.273eV) - -0.2664348E+00 ( -7.250eV) - -0.3112047E+00 ( -8.468eV) - -0.3250044E+00 ( -8.844eV) - -0.4268578E+00 ( -11.615eV) + 0.6484441E+00 ( 17.645eV) + 0.5828954E+00 ( 15.862eV) + 0.5760376E+00 ( 15.675eV) + 0.5654367E+00 ( 15.386eV) + 0.5530235E+00 ( 15.049eV) + 0.5298360E+00 ( 14.418eV) + 0.5187033E+00 ( 14.115eV) + 0.5092696E+00 ( 13.858eV) + 0.4981770E+00 ( 13.556eV) + 0.4873241E+00 ( 13.261eV) + 0.4702169E+00 ( 12.795eV) + 0.4696735E+00 ( 12.781eV) + 0.4514882E+00 ( 12.286eV) + 0.4408392E+00 ( 11.996eV) + 0.4259160E+00 ( 11.590eV) + 0.4175012E+00 ( 11.361eV) + 0.4016826E+00 ( 10.930eV) + 0.3886330E+00 ( 10.575eV) + 0.3842254E+00 ( 10.455eV) + 0.3702456E+00 ( 10.075eV) + 0.3650492E+00 ( 9.934eV) + 0.3366565E+00 ( 9.161eV) + 0.3228855E+00 ( 8.786eV) + 0.3130734E+00 ( 8.519eV) + 0.3039278E+00 ( 8.270eV) + 0.2898460E+00 ( 7.887eV) + 0.2842957E+00 ( 7.736eV) + 0.2672517E+00 ( 7.272eV) + 0.2515358E+00 ( 6.845eV) + 0.2290480E+00 ( 6.233eV) + 0.2033724E+00 ( 5.534eV) + 0.1844122E+00 ( 5.018eV) + 0.1768154E+00 ( 4.811eV) + 0.1444916E+00 ( 3.932eV) + 0.1371467E+00 ( 3.732eV) + 0.9411645E-01 ( 2.561eV) + -0.4650578E-01 ( -1.265eV) + -0.1004231E+00 ( -2.733eV) + -0.1492955E+00 ( -4.063eV) + -0.1520915E+00 ( -4.139eV) + -0.1659494E+00 ( -4.516eV) + -0.1700097E+00 ( -4.626eV) + -0.1799172E+00 ( -4.896eV) + -0.2300989E+00 ( -6.261eV) + -0.2672780E+00 ( -7.273eV) + -0.3111614E+00 ( -8.467eV) + -0.3232967E+00 ( -8.797eV) + -0.4263170E+00 ( -11.601eV) - Total PSPW energy : -0.2087387311E+03 + Total PSPW energy : -0.2087369815E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00715 0.00462 -0.00001 ) + 2 Si ( -0.00715 -0.00462 0.00001 ) + 3 Si ( -0.01662 -0.00529 0.02061 ) + 4 Si ( 0.01662 0.00529 -0.02061 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00485 0.01404 -0.01540 ) + 7 Mg ( -0.00485 -0.01404 0.01540 ) + 8 O ( -0.00537 -0.00210 0.01244 ) + 9 O ( 0.00537 0.00210 -0.01244 ) + 10 O ( -0.00017 0.01326 0.01217 ) + 11 O ( 0.00017 -0.01326 -0.01217 ) + 12 O ( -0.00224 -0.00735 -0.01372 ) + 13 O ( 0.00224 0.00735 0.01372 ) + 14 O ( 0.00040 0.00167 0.00587 ) + 15 O ( -0.00040 -0.00167 -0.00587 ) + 16 O ( 0.01588 -0.01099 -0.00662 ) + 17 O ( -0.01588 0.01099 0.00662 ) + 18 O ( -0.01252 -0.00970 0.00824 ) + 19 O ( 0.01252 0.00970 -0.00824 ) + 20 H ( -0.00385 0.00211 -0.02393 ) + 21 H ( 0.00385 -0.00211 0.02393 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.822583E-01 + |F|/nion = 0.391706E-02 + max|Fatom|= 0.270039E-01 ( 1.389eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00311 0.01641 -0.06035 ) + ( 0.01748 0.01386 -0.05075 ) + ( -0.07594 -0.04576 0.07430 ) + =================================================== + |S| = 0.14274E+00 + pressure = 0.284E-01 au + = 0.834E+01 Mbar + = 0.834E+03 GPa + = 0.823E+07 atm + + + dE/da = -0.00643 + dE/db = 0.01386 + dE/dc = 0.08231 + dE/dalpha = 0.51217 + dE/dbeta = 0.50297 + dE/dgamma = -0.11066 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304423E+01 + main loop : 0.173335E+02 + epilogue : 0.370991E-01 + total : 0.204148E+02 + cputime/step: 0.222224E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.122851E+00 0.157501E-02 + dot products : 0.281137E+01 0.360432E-01 + geodesic : 0.236270E+01 0.302910E-01 + ffm_dgemm : 0.423789E+00 0.543319E-02 + fmf_dgemm : 0.176141E+01 0.225822E-01 + m_diagonalize : 0.406785E-01 0.521519E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.276312E+00 0.354246E-02 + local pseudopotentials : 0.502515E-02 0.644250E-04 + non-local pseudopotentials : 0.366121E+01 0.469386E-01 + hartree potentials : 0.127969E-01 0.164063E-03 + ion-ion interaction : 0.213964E+01 0.274313E-01 + structure factors : 0.117395E+00 0.150506E-02 + phase factors : 0.631809E-04 0.810012E-06 + masking and packing : 0.361893E+00 0.463966E-02 + queue fft : 0.362776E+01 0.465098E-01 + queue fft (serial) : 0.194968E+01 0.249958E-01 + queue fft (message passing): 0.136761E+01 0.175335E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:27 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -208.73698153 -7.0D-03 0.23452 0.09631 0.00302 0.01074 2711.5 + + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980403731259 47.99999999999998 1.9596268741395306E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.078 0.282 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.379 -0.081 10.000 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.095 + alpha= 90.473 beta= 95.413 gamma= 90.847 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62582820 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087282805E+03 -0.17281E-03 0.40032E-01 + 20 -0.2087285852E+03 -0.33936E-05 0.90609E-05 + 30 -0.2087285932E+03 -0.97212E-07 0.30232E-06 + 40 -0.2087285934E+03 -0.28384E-08 0.56510E-08 + 50 -0.2087285934E+03 -0.85117E-09 0.71107E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087285934E+03 ( -0.99395E+01/ion) + total orbital energy: 0.2223240697E+02 ( 0.46318E+00/electron) + hartree energy : 0.4828228326E+02 ( 0.10059E+01/electron) + exc-corr energy : -0.5253277890E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1980817651E+03 ( -0.94325E+01/ion) + + kinetic (planewave) : 0.1480067512E+03 ( 0.30835E+01/electron) + V_local (planewave) : -0.1504675209E+03 ( -0.31347E+01/electron) + V_nl (planewave) : -0.3935563050E+01 ( -0.81991E-01/electron) + V_Coul (planewave) : 0.9656456652E+02 ( 0.20118E+01/electron) + V_xc. (planewave) : -0.6793582684E+02 ( -0.14153E+01/electron) + Virial Coefficient : -0.8497878862E+00 + + orbital energies: + 0.6482125E+00 ( 17.639eV) + 0.5831755E+00 ( 15.869eV) + 0.5791698E+00 ( 15.760eV) + 0.5679676E+00 ( 15.455eV) + 0.5524409E+00 ( 15.033eV) + 0.5321351E+00 ( 14.480eV) + 0.5205740E+00 ( 14.166eV) + 0.5117479E+00 ( 13.925eV) + 0.4997449E+00 ( 13.599eV) + 0.4886063E+00 ( 13.296eV) + 0.4731630E+00 ( 12.876eV) + 0.4730419E+00 ( 12.872eV) + 0.4529079E+00 ( 12.324eV) + 0.4393280E+00 ( 11.955eV) + 0.4268322E+00 ( 11.615eV) + 0.4184228E+00 ( 11.386eV) + 0.4030226E+00 ( 10.967eV) + 0.3902636E+00 ( 10.620eV) + 0.3862417E+00 ( 10.510eV) + 0.3709396E+00 ( 10.094eV) + 0.3657846E+00 ( 9.954eV) + 0.3372477E+00 ( 9.177eV) + 0.3234859E+00 ( 8.803eV) + 0.3133161E+00 ( 8.526eV) + 0.3025782E+00 ( 8.234eV) + 0.2914795E+00 ( 7.932eV) + 0.2878027E+00 ( 7.832eV) + 0.2676382E+00 ( 7.283eV) + 0.2523738E+00 ( 6.867eV) + 0.2302551E+00 ( 6.266eV) + 0.2025381E+00 ( 5.511eV) + 0.1835591E+00 ( 4.995eV) + 0.1772769E+00 ( 4.824eV) + 0.1444001E+00 ( 3.929eV) + 0.1371165E+00 ( 3.731eV) + 0.9348176E-01 ( 2.544eV) + -0.4577413E-01 ( -1.246eV) + -0.9858687E-01 ( -2.683eV) + -0.1484006E+00 ( -4.038eV) + -0.1486229E+00 ( -4.044eV) + -0.1646373E+00 ( -4.480eV) + -0.1686100E+00 ( -4.588eV) + -0.1804850E+00 ( -4.911eV) + -0.2300421E+00 ( -6.260eV) + -0.2649753E+00 ( -7.210eV) + -0.3100120E+00 ( -8.436eV) + -0.3254308E+00 ( -8.855eV) + -0.4264916E+00 ( -11.606eV) + + Total PSPW energy : -0.2087285934E+03 === Spin Contamination === @@ -35674,116 +35401,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.316121E+01 - main loop : 0.146263E+02 - epilogue : 0.378821E-01 - total : 0.178254E+02 - cputime/step: 0.153961E+00 ( 95 evalulations, 41 linesearches) + prologue : 0.307877E+01 + main loop : 0.161437E+02 + epilogue : 0.373151E-01 + total : 0.192598E+02 + cputime/step: 0.158271E+00 ( 102 evalulations, 44 linesearches) Time spent doing total step - FFTs : 0.118695E+00 0.124942E-02 - dot products : 0.280144E+01 0.294888E-01 - geodesic : 0.277901E+01 0.292527E-01 - ffm_dgemm : 0.528794E+00 0.556625E-02 - fmf_dgemm : 0.205526E+01 0.216343E-01 - m_diagonalize : 0.488546E-01 0.514259E-03 + FFTs : 0.124433E+00 0.121993E-02 + dot products : 0.334528E+01 0.327969E-01 + geodesic : 0.294047E+01 0.288282E-01 + ffm_dgemm : 0.541786E+00 0.531163E-02 + fmf_dgemm : 0.220449E+01 0.216127E-01 + m_diagonalize : 0.513318E-01 0.503253E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340126E+00 0.358027E-02 - local pseudopotentials : 0.662088E-03 0.696935E-05 - non-local pseudopotentials : 0.347052E+01 0.365318E-01 - hartree potentials : 0.132542E-01 0.139518E-03 - ion-ion interaction : 0.149777E+01 0.157660E-01 - structure factors : 0.116439E+00 0.122567E-02 - phase factors : 0.610352E-04 0.642475E-06 - masking and packing : 0.482343E+00 0.507730E-02 - queue fft : 0.444525E+01 0.467921E-01 - queue fft (serial) : 0.243176E+01 0.255974E-01 - queue fft (message passing): 0.166778E+01 0.175556E-01 + exchange correlation : 0.361695E+00 0.354603E-02 + local pseudopotentials : 0.586987E-03 0.575477E-05 + non-local pseudopotentials : 0.425016E+01 0.416682E-01 + hartree potentials : 0.155346E-01 0.152300E-03 + ion-ion interaction : 0.148185E+01 0.145279E-01 + structure factors : 0.128550E+00 0.126029E-02 + phase factors : 0.610352E-04 0.598384E-06 + masking and packing : 0.458067E+00 0.449086E-02 + queue fft : 0.467635E+01 0.458466E-01 + queue fft (serial) : 0.253541E+01 0.248569E-01 + queue fft (message passing): 0.174023E+01 0.170610E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:35:27 2011 <<< -warning: line search expected E= -208.742412 found E= -208.738731 Backtracking to alpha= 0.90 - - -------- - Step 34 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.02562323 5.19539895 3.16281765 - 2 Si 14.0000 4.19343688 5.63155706 7.11463653 - 3 Si 14.0000 1.37650600 9.71921192 3.97778939 - 4 Si 14.0000 3.84255412 1.10774410 6.29966479 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.73335214 7.63596929 8.81163648 - 7 Mg 12.0000 4.48570797 3.19098672 1.46581771 - 8 O 8.0000 0.59717505 8.26755269 1.61102726 - 9 O 8.0000 4.62188507 2.55940332 8.66642693 - 10 O 8.0000 3.62267631 6.74458079 3.88371450 - 11 O 8.0000 1.59638380 4.08237522 6.39373968 - 12 O 8.0000 1.74239165 4.55648593 0.33933775 - 13 O 8.0000 3.47666846 6.27047008 9.93811644 - 14 O 8.0000 1.35990873 1.57046991 2.59755992 - 15 O 8.0000 3.85915138 9.25648610 7.67989427 - 16 O 8.0000 4.37877436 10.65060851 3.58981308 - 17 O 8.0000 0.84028575 0.17634751 6.68764111 - 18 O 8.0000 0.09262313 7.29934216 5.51802426 - 19 O 8.0000 5.12643699 3.52761385 4.75942992 - 20 H 1.0000 4.79066597 8.28964906 4.21401861 - 21 H 1.0000 0.42839414 2.53730696 6.06343558 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.635 -0.077 0.276 > - a2=< -0.031 10.990 -0.010 > - a3=< -1.384 -0.086 10.012 > - a= 6.641 b= 10.990 c= 10.108 - alpha= 90.519 beta= 95.487 gamma= 90.830 - omega= 734.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.001 0.624 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - + >>> JOB COMPLETED AT Thu Apr 7 07:53:46 2011 <<< + Line search: + step= 0.90 grad=-1.1D-02 hess= 2.2D-02 energy= -208.728593 mode=bracket + new step= 0.24 predicted energy= -208.738289 **************************************************** * * * NWPW PSPW Calculation * @@ -35799,7 +35453,7 @@ warning: line search expected E= -208.742412 found E= -208.738731 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:53:46 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -35828,8 +35482,6 @@ warning: line search expected E= -208.742412 found E= -208.738731 Backtracki - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996345649693 48.00000000000000 3.6543503071584382E-005 number of processors used: 1 processor grid : 1 x 1 @@ -35888,18 +35540,18 @@ warning: line search expected E= -208.742412 found E= -208.738731 Backtracki cell_name: cell_default lattice: a1=< 6.635 -0.077 0.276 > a2=< -0.031 10.990 -0.010 > - a3=< -1.384 -0.086 10.012 > + a3=< -1.384 -0.086 10.011 > reciprocal: b1=< 0.942 0.003 0.130 > b2=< 0.006 0.572 0.006 > b3=< -0.026 0.001 0.624 > - lattice: a= 6.641 b= 10.990 c= 10.108 - alpha= 90.519 beta= 95.487 gamma= 90.830 + lattice: a= 6.642 b= 10.990 c= 10.107 + alpha= 90.518 beta= 95.487 gamma= 90.831 omega= 734.2 - density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62525226 + madelung= 1.62536021 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -35914,86 +35566,409 @@ warning: line search expected E= -208.742412 found E= -208.738731 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:53:49 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087402068E+03 -0.61977E-04 0.14423E-01 - 20 -0.2087403153E+03 -0.11864E-05 0.31516E-05 - 30 -0.2087403181E+03 -0.33473E-07 0.10261E-06 - 40 -0.2087403181E+03 -0.98611E-09 0.18800E-08 - 50 -0.2087403181E+03 -0.73688E-09 0.32207E-11 + 10 -0.2087392977E+03 -0.10166E-03 0.21408E-01 + 20 -0.2087394764E+03 -0.19865E-05 0.53189E-05 + 30 -0.2087394811E+03 -0.58173E-07 0.18194E-06 + 40 -0.2087394813E+03 -0.17904E-08 0.33683E-08 + 50 -0.2087394813E+03 -0.99294E-09 0.17715E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:35:45 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:54:05 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087403181E+03 ( -0.99400E+01/ion) - total orbital energy: 0.2215677320E+02 ( 0.46160E+00/electron) - hartree energy : 0.4839548487E+02 ( 0.10082E+01/electron) - exc-corr energy : -0.5252135467E+02 ( -0.10942E+01/electron) - ion-ion energy : -0.1979018960E+03 ( -0.94239E+01/ion) + total energy : -0.2087394813E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2216574878E+02 ( 0.46179E+00/electron) + hartree energy : 0.4822996244E+02 ( 0.10048E+01/electron) + exc-corr energy : -0.5251990419E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980734091E+03 ( -0.94321E+01/ion) - kinetic (planewave) : 0.1479708524E+03 ( 0.30827E+01/electron) - V_local (planewave) : -0.1507388185E+03 ( -0.31404E+01/electron) - V_nl (planewave) : -0.3944586205E+01 ( -0.82179E-01/electron) - V_Coul (planewave) : 0.9679096973E+02 ( 0.20165E+01/electron) - V_xc. (planewave) : -0.6792164425E+02 ( -0.14150E+01/electron) - Virial Coefficient : -0.8502625833E+00 + kinetic (planewave) : 0.1479625356E+03 ( 0.30826E+01/electron) + V_local (planewave) : -0.1504164631E+03 ( -0.31337E+01/electron) + V_nl (planewave) : -0.3922202974E+01 ( -0.81713E-01/electron) + V_Coul (planewave) : 0.9645992488E+02 ( 0.20096E+01/electron) + V_xc. (planewave) : -0.6791804566E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501935055E+00 orbital energies: - 0.6466975E+00 ( 17.598eV) - 0.5813934E+00 ( 15.821eV) - 0.5786034E+00 ( 15.745eV) - 0.5671031E+00 ( 15.432eV) - 0.5510690E+00 ( 14.995eV) - 0.5316962E+00 ( 14.468eV) - 0.5194436E+00 ( 14.135eV) - 0.5109815E+00 ( 13.905eV) - 0.4991382E+00 ( 13.582eV) - 0.4867184E+00 ( 13.244eV) - 0.4730964E+00 ( 12.874eV) - 0.4718231E+00 ( 12.839eV) - 0.4518162E+00 ( 12.295eV) - 0.4373895E+00 ( 11.902eV) - 0.4260515E+00 ( 11.594eV) - 0.4172096E+00 ( 11.353eV) - 0.4019240E+00 ( 10.937eV) - 0.3901675E+00 ( 10.617eV) - 0.3862597E+00 ( 10.511eV) - 0.3703433E+00 ( 10.078eV) - 0.3650772E+00 ( 9.934eV) - 0.3368636E+00 ( 9.167eV) - 0.3226274E+00 ( 8.779eV) - 0.3129470E+00 ( 8.516eV) - 0.3013899E+00 ( 8.201eV) - 0.2909300E+00 ( 7.917eV) - 0.2877905E+00 ( 7.831eV) - 0.2668067E+00 ( 7.260eV) - 0.2515109E+00 ( 6.844eV) - 0.2295592E+00 ( 6.247eV) - 0.2017366E+00 ( 5.490eV) - 0.1822688E+00 ( 4.960eV) - 0.1764756E+00 ( 4.802eV) - 0.1429111E+00 ( 3.889eV) - 0.1361643E+00 ( 3.705eV) - 0.9326027E-01 ( 2.538eV) - -0.4700154E-01 ( -1.279eV) - -0.9944563E-01 ( -2.706eV) - -0.1483417E+00 ( -4.037eV) - -0.1490204E+00 ( -4.055eV) - -0.1644305E+00 ( -4.474eV) - -0.1695139E+00 ( -4.613eV) - -0.1808041E+00 ( -4.920eV) - -0.2306378E+00 ( -6.276eV) - -0.2653054E+00 ( -7.219eV) - -0.3109178E+00 ( -8.461eV) - -0.3262651E+00 ( -8.878eV) - -0.4271740E+00 ( -11.624eV) + 0.6484406E+00 ( 17.645eV) + 0.5829466E+00 ( 15.863eV) + 0.5768999E+00 ( 15.698eV) + 0.5661495E+00 ( 15.406eV) + 0.5528677E+00 ( 15.044eV) + 0.5304240E+00 ( 14.434eV) + 0.5190318E+00 ( 14.124eV) + 0.5098921E+00 ( 13.875eV) + 0.4985740E+00 ( 13.567eV) + 0.4876163E+00 ( 13.269eV) + 0.4709383E+00 ( 12.815eV) + 0.4705770E+00 ( 12.805eV) + 0.4517838E+00 ( 12.294eV) + 0.4404302E+00 ( 11.985eV) + 0.4260762E+00 ( 11.594eV) + 0.4176534E+00 ( 11.365eV) + 0.4019621E+00 ( 10.938eV) + 0.3891322E+00 ( 10.589eV) + 0.3847613E+00 ( 10.470eV) + 0.3703488E+00 ( 10.078eV) + 0.3651838E+00 ( 9.937eV) + 0.3368175E+00 ( 9.165eV) + 0.3230790E+00 ( 8.791eV) + 0.3131276E+00 ( 8.521eV) + 0.3035397E+00 ( 8.260eV) + 0.2902668E+00 ( 7.899eV) + 0.2852254E+00 ( 7.761eV) + 0.2673639E+00 ( 7.275eV) + 0.2517560E+00 ( 6.851eV) + 0.2293376E+00 ( 6.241eV) + 0.2031372E+00 ( 5.528eV) + 0.1841914E+00 ( 5.012eV) + 0.1769161E+00 ( 4.814eV) + 0.1444443E+00 ( 3.931eV) + 0.1371683E+00 ( 3.733eV) + 0.9395565E-01 ( 2.557eV) + -0.4628637E-01 ( -1.260eV) + -0.9989965E-01 ( -2.718eV) + -0.1490606E+00 ( -4.056eV) + -0.1510633E+00 ( -4.111eV) + -0.1655531E+00 ( -4.505eV) + -0.1695932E+00 ( -4.615eV) + -0.1800198E+00 ( -4.899eV) + -0.2300318E+00 ( -6.260eV) + -0.2666561E+00 ( -7.256eV) + -0.3108399E+00 ( -8.458eV) + -0.3238113E+00 ( -8.811eV) + -0.4263268E+00 ( -11.601eV) - Total PSPW energy : -0.2087403181E+03 + Total PSPW energy : -0.2087394813E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306317E+01 + main loop : 0.155552E+02 + epilogue : 0.373719E-01 + total : 0.186557E+02 + cputime/step: 0.162033E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.117019E+00 0.121894E-02 + dot products : 0.318906E+01 0.332194E-01 + geodesic : 0.290694E+01 0.302807E-01 + ffm_dgemm : 0.516953E+00 0.538492E-02 + fmf_dgemm : 0.216523E+01 0.225545E-01 + m_diagonalize : 0.492754E-01 0.513285E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340254E+00 0.354432E-02 + local pseudopotentials : 0.573874E-03 0.597785E-05 + non-local pseudopotentials : 0.409353E+01 0.426410E-01 + hartree potentials : 0.151148E-01 0.157446E-03 + ion-ion interaction : 0.148270E+01 0.154448E-01 + structure factors : 0.123664E+00 0.128817E-02 + phase factors : 0.591278E-04 0.615915E-06 + masking and packing : 0.424349E+00 0.442030E-02 + queue fft : 0.443391E+01 0.461866E-01 + queue fft (serial) : 0.239571E+01 0.249553E-01 + queue fft (message passing): 0.166013E+01 0.172930E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:54:05 2011 <<< + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.01781526 5.17897430 3.18079540 + 2 Si 14.0000 4.20218302 5.64786747 7.09551899 + 3 Si 14.0000 1.38545036 9.72767000 3.94816794 + 4 Si 14.0000 3.83454792 1.09917177 6.32814645 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.75361178 7.65731045 8.82924179 + 7 Mg 12.0000 4.46638650 3.16953133 1.44707260 + 8 O 8.0000 0.56124053 8.26756001 1.59215024 + 9 O 8.0000 4.65875775 2.55928176 8.68416415 + 10 O 8.0000 3.61654464 6.74847659 3.88090904 + 11 O 8.0000 1.60345364 4.07836519 6.39540535 + 12 O 8.0000 1.76593383 4.56820448 0.37408117 + 13 O 8.0000 3.45406445 6.25863729 9.90223322 + 14 O 8.0000 1.34906815 1.59889309 2.58474001 + 15 O 8.0000 3.87093013 9.22794868 7.69157438 + 16 O 8.0000 4.36953307 10.67885905 3.60481384 + 17 O 8.0000 0.85046521 0.14798272 6.67150055 + 18 O 8.0000 0.11375134 7.30983818 5.53075696 + 19 O 8.0000 5.10624694 3.51700359 4.74555743 + 20 H 1.0000 4.79229056 8.28498014 4.24625947 + 21 H 1.0000 0.42770772 2.54186164 6.03005492 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.011 > + a= 6.642 b= 10.990 c= 10.107 + alpha= 90.518 beta= 95.487 gamma= 90.831 + omega= 734.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.001 0.624 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.011 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.001 0.624 > + lattice: a= 6.642 b= 10.990 c= 10.107 + alpha= 90.518 beta= 95.487 gamma= 90.831 + omega= 734.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62536021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087394813E+03 -0.42709E-09 0.37524E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:54:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087394813E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2216574815E+02 ( 0.46179E+00/electron) + hartree energy : 0.4822996176E+02 ( 0.10048E+01/electron) + exc-corr energy : -0.5251990403E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980734091E+03 ( -0.94321E+01/ion) + + kinetic (planewave) : 0.1479625344E+03 ( 0.30826E+01/electron) + V_local (planewave) : -0.1504164615E+03 ( -0.31337E+01/electron) + V_nl (planewave) : -0.3922202850E+01 ( -0.81713E-01/electron) + V_Coul (planewave) : 0.9645992352E+02 ( 0.20096E+01/electron) + V_xc. (planewave) : -0.6791804545E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501935085E+00 + + orbital energies: + 0.6484406E+00 ( 17.645eV) + 0.5829466E+00 ( 15.863eV) + 0.5768998E+00 ( 15.698eV) + 0.5661495E+00 ( 15.406eV) + 0.5528677E+00 ( 15.044eV) + 0.5304240E+00 ( 14.434eV) + 0.5190318E+00 ( 14.124eV) + 0.5098921E+00 ( 13.875eV) + 0.4985740E+00 ( 13.567eV) + 0.4876163E+00 ( 13.269eV) + 0.4709383E+00 ( 12.815eV) + 0.4705770E+00 ( 12.805eV) + 0.4517838E+00 ( 12.294eV) + 0.4404302E+00 ( 11.985eV) + 0.4260762E+00 ( 11.594eV) + 0.4176534E+00 ( 11.365eV) + 0.4019621E+00 ( 10.938eV) + 0.3891323E+00 ( 10.589eV) + 0.3847613E+00 ( 10.470eV) + 0.3703488E+00 ( 10.078eV) + 0.3651838E+00 ( 9.937eV) + 0.3368175E+00 ( 9.165eV) + 0.3230790E+00 ( 8.791eV) + 0.3131276E+00 ( 8.521eV) + 0.3035397E+00 ( 8.260eV) + 0.2902668E+00 ( 7.899eV) + 0.2852254E+00 ( 7.761eV) + 0.2673639E+00 ( 7.275eV) + 0.2517560E+00 ( 6.851eV) + 0.2293376E+00 ( 6.241eV) + 0.2031372E+00 ( 5.528eV) + 0.1841914E+00 ( 5.012eV) + 0.1769161E+00 ( 4.814eV) + 0.1444443E+00 ( 3.931eV) + 0.1371683E+00 ( 3.733eV) + 0.9395564E-01 ( 2.557eV) + -0.4628638E-01 ( -1.260eV) + -0.9989967E-01 ( -2.718eV) + -0.1490606E+00 ( -4.056eV) + -0.1510633E+00 ( -4.111eV) + -0.1655531E+00 ( -4.505eV) + -0.1695932E+00 ( -4.615eV) + -0.1800198E+00 ( -4.899eV) + -0.2300318E+00 ( -6.260eV) + -0.2666561E+00 ( -7.256eV) + -0.3108399E+00 ( -8.458eV) + -0.3238113E+00 ( -8.811eV) + -0.4263268E+00 ( -11.601eV) + + Total PSPW energy : -0.2087394813E+03 === Spin Contamination === @@ -36029,32 +36004,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00866 0.00485 0.00006 ) - 2 Si ( -0.00866 -0.00485 -0.00006 ) - 3 Si ( -0.01351 -0.00089 0.02650 ) - 4 Si ( 0.01351 0.00089 -0.02650 ) + 1 Si ( 0.00749 0.00477 0.00046 ) + 2 Si ( -0.00749 -0.00477 -0.00046 ) + 3 Si ( -0.01581 -0.00422 0.02160 ) + 4 Si ( 0.01581 0.00422 -0.02160 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01636 0.01798 -0.00747 ) - 7 Mg ( -0.01636 -0.01798 0.00747 ) - 8 O ( -0.01604 -0.00525 -0.00063 ) - 9 O ( 0.01604 0.00525 0.00063 ) - 10 O ( -0.00799 0.00242 0.01424 ) - 11 O ( 0.00799 -0.00242 -0.01424 ) - 12 O ( 0.00168 -0.01534 -0.00117 ) - 13 O ( -0.00168 0.01534 0.00117 ) - 14 O ( 0.00189 -0.00045 -0.00121 ) - 15 O ( -0.00189 0.00045 0.00121 ) - 16 O ( 0.01017 -0.02287 -0.00589 ) - 17 O ( -0.01017 0.02287 0.00589 ) - 18 O ( -0.00503 0.00317 0.02180 ) - 19 O ( 0.00503 -0.00317 -0.02180 ) - 20 H ( -0.00508 0.00038 -0.02547 ) - 21 H ( 0.00508 -0.00038 0.02547 ) + 6 Mg ( 0.00749 0.01472 -0.01369 ) + 7 Mg ( -0.00749 -0.01472 0.01369 ) + 8 O ( -0.00805 -0.00235 0.00961 ) + 9 O ( 0.00805 0.00235 -0.00961 ) + 10 O ( -0.00238 0.00971 0.01288 ) + 11 O ( 0.00238 -0.00971 -0.01288 ) + 12 O ( -0.00084 -0.00923 -0.01114 ) + 13 O ( 0.00084 0.00923 0.01114 ) + 14 O ( 0.00030 0.00079 0.00518 ) + 15 O ( -0.00030 -0.00079 -0.00518 ) + 16 O ( 0.01496 -0.01290 -0.00695 ) + 17 O ( -0.01496 0.01290 0.00695 ) + 18 O ( -0.01082 -0.00706 0.01071 ) + 19 O ( 0.01082 0.00706 -0.01071 ) + 20 H ( -0.00399 0.00188 -0.02425 ) + 21 H ( 0.00399 -0.00188 0.02425 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.925198E-01 - |F|/nion = 0.440570E-02 - max|Fatom|= 0.297616E-01 ( 1.530eV/Angstrom) + |F| = 0.808386E-01 + |F|/nion = 0.384946E-02 + max|Fatom|= 0.270965E-01 ( 1.393eV/Angstrom) pseudopotential is not correctly formatted: @@ -36081,23 +36056,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00327 0.01652 -0.06803 ) - ( 0.01703 0.01266 -0.05391 ) - ( -0.08686 -0.04872 0.07628 ) + S = ( -0.00216 0.01606 -0.06133 ) + ( 0.01678 0.01285 -0.05131 ) + ( -0.07762 -0.04630 0.07308 ) =================================================== - |S| = 0.15494E+00 - pressure = 0.307E-01 au - = 0.904E+01 Mbar - = 0.904E+03 GPa - = 0.892E+07 atm + |S| = 0.14357E+00 + pressure = 0.279E-01 au + = 0.822E+01 Mbar + = 0.822E+03 GPa + = 0.811E+07 atm - dE/da = -0.00053 - dE/db = 0.01266 - dE/dc = 0.08533 - dE/dalpha = 0.54485 - dE/dbeta = 0.57718 - dE/dgamma = -0.10745 + dE/da = -0.00557 + dE/db = 0.01285 + dE/dc = 0.08122 + dE/dalpha = 0.51802 + dE/dbeta = 0.51443 + dE/dgamma = -0.10605 output psi filename:/scratch/talc3/talc3.movecs @@ -36106,45 +36081,45 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.311654E+01 - main loop : 0.193340E+02 - epilogue : 0.382948E-01 - total : 0.224888E+02 - cputime/step: 0.205681E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.224701E+00 + main loop : 0.562396E+01 + epilogue : 0.370400E-01 + total : 0.588570E+01 + cputime/step: 0.140599E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.145597E+00 0.154890E-02 - dot products : 0.299531E+01 0.318650E-01 - geodesic : 0.269830E+01 0.287053E-01 - ffm_dgemm : 0.533781E+00 0.567852E-02 - fmf_dgemm : 0.207392E+01 0.220630E-01 - m_diagonalize : 0.480347E-01 0.511007E-03 + FFTs : 0.337996E-01 0.844991E-02 + dot products : 0.378427E+00 0.946067E-01 + geodesic : 0.491838E-01 0.122960E-01 + ffm_dgemm : 0.142620E-01 0.356549E-02 + fmf_dgemm : 0.445225E-01 0.111306E-01 + m_diagonalize : 0.242209E-02 0.605524E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337178E+00 0.358699E-02 - local pseudopotentials : 0.511456E-02 0.544102E-04 - non-local pseudopotentials : 0.391162E+01 0.416130E-01 - hartree potentials : 0.132587E-01 0.141050E-03 - ion-ion interaction : 0.245718E+01 0.261402E-01 - structure factors : 0.134256E+00 0.142826E-02 - phase factors : 0.703335E-04 0.748229E-06 - masking and packing : 0.491555E+00 0.522931E-02 - queue fft : 0.443509E+01 0.471819E-01 - queue fft (serial) : 0.241599E+01 0.257020E-01 - queue fft (message passing): 0.167619E+01 0.178318E-01 + exchange correlation : 0.141919E-01 0.354797E-02 + local pseudopotentials : 0.448442E-02 0.112110E-02 + non-local pseudopotentials : 0.599930E+00 0.149983E+00 + hartree potentials : 0.671864E-03 0.167966E-03 + ion-ion interaction : 0.124598E+01 0.311495E+00 + structure factors : 0.329170E-01 0.822926E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.448096E-01 0.112024E-01 + queue fft : 0.189367E+00 0.473418E-01 + queue fft (serial) : 0.100456E+00 0.251141E-01 + queue fft (message passing): 0.725257E-01 0.181314E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:35:50 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:54:11 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -208.74031814 -7.6D-04 0.28414 0.10864 0.00310 0.00994 2709.7 - +@ 34 -208.73948126 -2.5D-03 0.23846 0.09496 0.00090 0.00413 2755.3 + ok **************************************************** * * @@ -36161,7 +36136,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:35:50 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:54:11 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -36191,7 +36166,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99975162967239 48.00000000000000 2.4837032761126920E-004 + 47.99971603349668 48.00000000000000 2.8396650331785622E-004 number of processors used: 1 processor grid : 1 x 1 @@ -36248,20 +36223,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.287 > + lattice: a1=< 6.636 -0.079 0.287 > a2=< -0.033 10.982 -0.004 > - a3=< -1.376 -0.079 9.994 > - reciprocal: b1=< 0.942 0.003 0.130 > + a3=< -1.376 -0.078 9.991 > + reciprocal: b1=< 0.941 0.003 0.130 > b2=< 0.007 0.572 0.005 > b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.982 c= 10.089 - alpha= 90.445 beta= 95.354 gamma= 90.854 + lattice: a= 6.643 b= 10.982 c= 10.086 + alpha= 90.442 beta= 95.357 gamma= 90.856 omega= 732.4 density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62585065 + madelung= 1.62610727 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -36276,86 +36251,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:35:53 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:54:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087235392E+03 -0.35647E-03 0.74384E-01 - 20 -0.2087241590E+03 -0.58943E-05 0.19328E-04 - 30 -0.2087241718E+03 -0.15469E-06 0.40946E-06 - 40 -0.2087241722E+03 -0.41143E-08 0.89732E-08 - 50 -0.2087241722E+03 -0.80368E-09 0.13575E-09 + 10 -0.2087204818E+03 -0.38611E-03 0.84427E-01 + 20 -0.2087211599E+03 -0.69203E-05 0.20509E-04 + 30 -0.2087211758E+03 -0.19736E-06 0.52401E-06 + 40 -0.2087211762E+03 -0.54520E-08 0.11749E-07 + 50 -0.2087211762E+03 -0.88318E-09 0.23013E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:09 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:54:31 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087241722E+03 ( -0.99392E+01/ion) - total orbital energy: 0.2228569874E+02 ( 0.46429E+00/electron) - hartree energy : 0.4855666252E+02 ( 0.10116E+01/electron) - exc-corr energy : -0.5254338052E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1978616295E+03 ( -0.94220E+01/ion) + total energy : -0.2087211762E+03 ( -0.99391E+01/ion) + total orbital energy: 0.2229316436E+02 ( 0.46444E+00/electron) + hartree energy : 0.4834045004E+02 ( 0.10071E+01/electron) + exc-corr energy : -0.5253844927E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1980793901E+03 ( -0.94324E+01/ion) - kinetic (planewave) : 0.1480526609E+03 ( 0.30844E+01/electron) - V_local (planewave) : -0.1509607954E+03 ( -0.31450E+01/electron) - V_nl (planewave) : -0.3967690261E+01 ( -0.82660E-01/electron) - V_Coul (planewave) : 0.9711332505E+02 ( 0.20232E+01/electron) - V_xc. (planewave) : -0.6795180160E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8494745140E+00 + kinetic (planewave) : 0.1480207976E+03 ( 0.30838E+01/electron) + V_local (planewave) : -0.1505214067E+03 ( -0.31359E+01/electron) + V_nl (planewave) : -0.3943177731E+01 ( -0.82150E-01/electron) + V_Coul (planewave) : 0.9668090009E+02 ( 0.20142E+01/electron) + V_xc. (planewave) : -0.6794394885E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8493916752E+00 orbital energies: - 0.6481655E+00 ( 17.638eV) - 0.5824875E+00 ( 15.850eV) - 0.5818746E+00 ( 15.834eV) - 0.5696172E+00 ( 15.500eV) - 0.5521034E+00 ( 15.024eV) - 0.5334767E+00 ( 14.517eV) - 0.5224073E+00 ( 14.216eV) - 0.5136523E+00 ( 13.977eV) - 0.5023195E+00 ( 13.669eV) - 0.4884635E+00 ( 13.292eV) - 0.4756544E+00 ( 12.943eV) - 0.4743308E+00 ( 12.907eV) - 0.4552264E+00 ( 12.387eV) - 0.4362478E+00 ( 11.871eV) - 0.4288397E+00 ( 11.669eV) - 0.4196831E+00 ( 11.420eV) - 0.4040235E+00 ( 10.994eV) - 0.3922328E+00 ( 10.673eV) - 0.3885551E+00 ( 10.573eV) - 0.3719116E+00 ( 10.120eV) - 0.3650416E+00 ( 9.933eV) - 0.3378379E+00 ( 9.193eV) - 0.3228079E+00 ( 8.784eV) - 0.3145203E+00 ( 8.559eV) - 0.3002136E+00 ( 8.169eV) - 0.2928909E+00 ( 7.970eV) - 0.2924459E+00 ( 7.958eV) - 0.2662473E+00 ( 7.245eV) - 0.2521749E+00 ( 6.862eV) - 0.2304002E+00 ( 6.270eV) - 0.2020176E+00 ( 5.497eV) - 0.1802720E+00 ( 4.905eV) - 0.1762387E+00 ( 4.796eV) - 0.1439869E+00 ( 3.918eV) - 0.1369566E+00 ( 3.727eV) - 0.9296550E-01 ( 2.530eV) - -0.4560114E-01 ( -1.241eV) - -0.9733761E-01 ( -2.649eV) - -0.1441889E+00 ( -3.924eV) - -0.1476749E+00 ( -4.018eV) - -0.1632684E+00 ( -4.443eV) - -0.1685387E+00 ( -4.586eV) - -0.1810482E+00 ( -4.927eV) - -0.2298962E+00 ( -6.256eV) - -0.2618025E+00 ( -7.124eV) - -0.3097165E+00 ( -8.428eV) - -0.3288804E+00 ( -8.949eV) - -0.4274880E+00 ( -11.633eV) + 0.6492761E+00 ( 17.668eV) + 0.5834232E+00 ( 15.876eV) + 0.5805201E+00 ( 15.797eV) + 0.5689819E+00 ( 15.483eV) + 0.5535884E+00 ( 15.064eV) + 0.5328906E+00 ( 14.501eV) + 0.5219581E+00 ( 14.203eV) + 0.5129157E+00 ( 13.957eV) + 0.5013422E+00 ( 13.642eV) + 0.4891375E+00 ( 13.310eV) + 0.4743133E+00 ( 12.907eV) + 0.4742112E+00 ( 12.904eV) + 0.4546493E+00 ( 12.372eV) + 0.4386551E+00 ( 11.937eV) + 0.4282867E+00 ( 11.654eV) + 0.4194100E+00 ( 11.413eV) + 0.4040119E+00 ( 10.994eV) + 0.3915845E+00 ( 10.656eV) + 0.3875247E+00 ( 10.545eV) + 0.3719893E+00 ( 10.122eV) + 0.3656748E+00 ( 9.951eV) + 0.3379096E+00 ( 9.195eV) + 0.3236504E+00 ( 8.807eV) + 0.3141648E+00 ( 8.549eV) + 0.3016593E+00 ( 8.209eV) + 0.2924420E+00 ( 7.958eV) + 0.2901261E+00 ( 7.895eV) + 0.2670856E+00 ( 7.268eV) + 0.2525818E+00 ( 6.873eV) + 0.2305026E+00 ( 6.272eV) + 0.2026575E+00 ( 5.515eV) + 0.1824159E+00 ( 4.964eV) + 0.1767972E+00 ( 4.811eV) + 0.1445837E+00 ( 3.934eV) + 0.1374576E+00 ( 3.740eV) + 0.9338180E-01 ( 2.541eV) + -0.4502716E-01 ( -1.225eV) + -0.9740050E-01 ( -2.650eV) + -0.1463143E+00 ( -3.981eV) + -0.1479313E+00 ( -4.025eV) + -0.1639105E+00 ( -4.460eV) + -0.1685053E+00 ( -4.585eV) + -0.1803107E+00 ( -4.907eV) + -0.2293005E+00 ( -6.240eV) + -0.2634541E+00 ( -7.169eV) + -0.3096497E+00 ( -8.426eV) + -0.3266630E+00 ( -8.889eV) + -0.4267112E+00 ( -11.611eV) - Total PSPW energy : -0.2087241722E+03 + Total PSPW energy : -0.2087211762E+03 === Spin Contamination === @@ -36391,43 +36366,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311907E+01 - main loop : 0.160550E+02 - epilogue : 0.372040E-01 - total : 0.192113E+02 - cputime/step: 0.155874E+00 ( 103 evalulations, 45 linesearches) + prologue : 0.308324E+01 + main loop : 0.173541E+02 + epilogue : 0.391130E-01 + total : 0.204764E+02 + cputime/step: 0.165277E+00 ( 105 evalulations, 46 linesearches) Time spent doing total step - FFTs : 0.127296E+00 0.123588E-02 - dot products : 0.307066E+01 0.298123E-01 - geodesic : 0.316409E+01 0.307193E-01 - ffm_dgemm : 0.578061E+00 0.561224E-02 - fmf_dgemm : 0.236307E+01 0.229424E-01 - m_diagonalize : 0.527377E-01 0.512017E-03 + FFTs : 0.129905E+00 0.123719E-02 + dot products : 0.364849E+01 0.347476E-01 + geodesic : 0.335995E+01 0.319995E-01 + ffm_dgemm : 0.573088E+00 0.545798E-02 + fmf_dgemm : 0.248460E+01 0.236628E-01 + m_diagonalize : 0.537038E-01 0.511465E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368423E+00 0.357692E-02 - local pseudopotentials : 0.577927E-03 0.561094E-05 - non-local pseudopotentials : 0.388780E+01 0.377456E-01 - hartree potentials : 0.145531E-01 0.141292E-03 - ion-ion interaction : 0.149746E+01 0.145385E-01 - structure factors : 0.120665E+00 0.117150E-02 - phase factors : 0.641346E-04 0.622666E-06 - masking and packing : 0.517950E+00 0.502864E-02 - queue fft : 0.485473E+01 0.471333E-01 - queue fft (serial) : 0.264201E+01 0.256506E-01 - queue fft (message passing): 0.184099E+01 0.178737E-01 + exchange correlation : 0.372336E+00 0.354606E-02 + local pseudopotentials : 0.637054E-03 0.606719E-05 + non-local pseudopotentials : 0.465712E+01 0.443535E-01 + hartree potentials : 0.162053E-01 0.154336E-03 + ion-ion interaction : 0.148256E+01 0.141196E-01 + structure factors : 0.132504E+00 0.126195E-02 + phase factors : 0.588894E-04 0.560851E-06 + masking and packing : 0.476878E+00 0.454170E-02 + queue fft : 0.492964E+01 0.469490E-01 + queue fft (serial) : 0.264198E+01 0.251617E-01 + queue fft (message passing): 0.186434E+01 0.177556E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:36:09 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:54:31 2011 <<< Line search: - step= 1.00 grad=-1.1D-02 hess= 2.8D-02 energy= -208.724172 mode=bracket - new step= 0.21 predicted energy= -208.741511 + step= 1.00 grad=-1.3D-02 hess= 3.2D-02 energy= -208.721176 mode=bracket + new step= 0.21 predicted energy= -208.740907 **************************************************** * * * NWPW PSPW Calculation * @@ -36443,7 +36418,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:09 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:54:31 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -36472,8 +36447,6 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995923049951 48.00000000000000 4.0769500486703691E-005 number of processors used: 1 processor grid : 1 x 1 @@ -36530,20 +36503,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.077 0.278 > + lattice: a1=< 6.636 -0.078 0.278 > a2=< -0.032 10.988 -0.009 > - a3=< -1.383 -0.084 10.009 > - reciprocal: b1=< 0.942 0.003 0.130 > + a3=< -1.382 -0.084 10.007 > + reciprocal: b1=< 0.941 0.003 0.130 > b2=< 0.006 0.572 0.006 > b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.989 c= 10.104 - alpha= 90.504 beta= 95.460 gamma= 90.835 + lattice: a= 6.642 b= 10.988 c= 10.102 + alpha= 90.502 beta= 95.459 gamma= 90.836 omega= 733.8 density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62537647 + madelung= 1.62551844 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -36558,86 +36531,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:12 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:54:34 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087422698E+03 -0.23319E-03 0.46589E-01 - 20 -0.2087426752E+03 -0.38344E-05 0.12829E-04 - 30 -0.2087426838E+03 -0.10320E-06 0.27596E-06 - 40 -0.2087426840E+03 -0.27920E-08 0.58111E-08 - 50 -0.2087426840E+03 -0.76771E-09 0.73709E-10 + 10 -0.2087373162E+03 -0.25585E-03 0.52413E-01 + 20 -0.2087377677E+03 -0.45889E-05 0.13703E-04 + 30 -0.2087377784E+03 -0.13378E-06 0.35845E-06 + 40 -0.2087377787E+03 -0.38509E-08 0.78770E-08 + 50 -0.2087377787E+03 -0.89705E-09 0.14783E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:27 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:54:50 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087426840E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2218275279E+02 ( 0.46214E+00/electron) - hartree energy : 0.4842957180E+02 ( 0.10089E+01/electron) - exc-corr energy : -0.5252662951E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.1978980865E+03 ( -0.94237E+01/ion) + total energy : -0.2087377787E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2219176813E+02 ( 0.46233E+00/electron) + hartree energy : 0.4825028721E+02 ( 0.10052E+01/electron) + exc-corr energy : -0.5252389377E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980789894E+03 ( -0.94323E+01/ion) - kinetic (planewave) : 0.1479997546E+03 ( 0.30833E+01/electron) - V_local (planewave) : -0.1507901629E+03 ( -0.31415E+01/electron) - V_nl (planewave) : -0.3957131560E+01 ( -0.82440E-01/electron) - V_Coul (planewave) : 0.9685914360E+02 ( 0.20179E+01/electron) - V_xc. (planewave) : -0.6792885100E+02 ( -0.14152E+01/electron) - Virial Coefficient : -0.8501162867E+00 + kinetic (planewave) : 0.1479760287E+03 ( 0.30828E+01/electron) + V_local (planewave) : -0.1504338583E+03 ( -0.31340E+01/electron) + V_nl (planewave) : -0.3927353027E+01 ( -0.81820E-01/electron) + V_Coul (planewave) : 0.9650057443E+02 ( 0.20104E+01/electron) + V_xc. (planewave) : -0.6792362358E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500313305E+00 orbital energies: - 0.6470543E+00 ( 17.607eV) - 0.5815774E+00 ( 15.826eV) - 0.5793311E+00 ( 15.765eV) - 0.5676495E+00 ( 15.447eV) - 0.5513192E+00 ( 15.002eV) - 0.5320747E+00 ( 14.479eV) - 0.5199095E+00 ( 14.148eV) - 0.5114518E+00 ( 13.917eV) - 0.4996178E+00 ( 13.595eV) - 0.4870393E+00 ( 13.253eV) - 0.4736534E+00 ( 12.889eV) - 0.4722626E+00 ( 12.851eV) - 0.4524270E+00 ( 12.311eV) - 0.4371132E+00 ( 11.895eV) - 0.4265679E+00 ( 11.608eV) - 0.4175756E+00 ( 11.363eV) - 0.4021966E+00 ( 10.944eV) - 0.3906233E+00 ( 10.629eV) - 0.3868124E+00 ( 10.526eV) - 0.3706485E+00 ( 10.086eV) - 0.3650101E+00 ( 9.933eV) - 0.3370356E+00 ( 9.171eV) - 0.3227160E+00 ( 8.782eV) - 0.3132556E+00 ( 8.524eV) - 0.3011165E+00 ( 8.194eV) - 0.2913282E+00 ( 7.928eV) - 0.2887930E+00 ( 7.859eV) - 0.2666601E+00 ( 7.256eV) - 0.2516066E+00 ( 6.847eV) - 0.2296980E+00 ( 6.250eV) - 0.2018369E+00 ( 5.492eV) - 0.1818380E+00 ( 4.948eV) - 0.1763766E+00 ( 4.799eV) - 0.1431030E+00 ( 3.894eV) - 0.1363772E+00 ( 3.711eV) - 0.9323913E-01 ( 2.537eV) - -0.4668422E-01 ( -1.270eV) - -0.9896183E-01 ( -2.693eV) - -0.1474256E+00 ( -4.012eV) - -0.1487046E+00 ( -4.046eV) - -0.1641055E+00 ( -4.466eV) - -0.1692642E+00 ( -4.606eV) - -0.1807918E+00 ( -4.920eV) - -0.2304254E+00 ( -6.270eV) - -0.2645797E+00 ( -7.200eV) - -0.3106677E+00 ( -8.454eV) - -0.3267173E+00 ( -8.890eV) - -0.4271912E+00 ( -11.625eV) + 0.6486036E+00 ( 17.650eV) + 0.5830184E+00 ( 15.865eV) + 0.5776698E+00 ( 15.719eV) + 0.5667338E+00 ( 15.422eV) + 0.5529721E+00 ( 15.047eV) + 0.5309735E+00 ( 14.449eV) + 0.5195487E+00 ( 14.138eV) + 0.5104341E+00 ( 13.890eV) + 0.4990098E+00 ( 13.579eV) + 0.4879454E+00 ( 13.278eV) + 0.4715619E+00 ( 12.832eV) + 0.4713862E+00 ( 12.827eV) + 0.4524410E+00 ( 12.312eV) + 0.4400247E+00 ( 11.974eV) + 0.4265628E+00 ( 11.607eV) + 0.4178671E+00 ( 11.371eV) + 0.4023240E+00 ( 10.948eV) + 0.3896267E+00 ( 10.602eV) + 0.3853864E+00 ( 10.487eV) + 0.3708559E+00 ( 10.092eV) + 0.3652746E+00 ( 9.940eV) + 0.3369652E+00 ( 9.169eV) + 0.3232059E+00 ( 8.795eV) + 0.3132867E+00 ( 8.525eV) + 0.3031567E+00 ( 8.249eV) + 0.2907169E+00 ( 7.911eV) + 0.2862527E+00 ( 7.789eV) + 0.2672694E+00 ( 7.273eV) + 0.2518823E+00 ( 6.854eV) + 0.2296259E+00 ( 6.248eV) + 0.2030554E+00 ( 5.525eV) + 0.1838392E+00 ( 5.003eV) + 0.1768331E+00 ( 4.812eV) + 0.1444328E+00 ( 3.930eV) + 0.1372610E+00 ( 3.735eV) + 0.9390730E-01 ( 2.555eV) + -0.4601723E-01 ( -1.252eV) + -0.9935917E-01 ( -2.704eV) + -0.1488276E+00 ( -4.050eV) + -0.1500414E+00 ( -4.083eV) + -0.1651753E+00 ( -4.495eV) + -0.1693505E+00 ( -4.608eV) + -0.1800682E+00 ( -4.900eV) + -0.2298604E+00 ( -6.255eV) + -0.2659925E+00 ( -7.238eV) + -0.3105861E+00 ( -8.452eV) + -0.3243678E+00 ( -8.827eV) + -0.4263811E+00 ( -11.603eV) - Total PSPW energy : -0.2087426840E+03 + Total PSPW energy : -0.2087377787E+03 === Spin Contamination === @@ -36673,40 +36646,1121 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.312331E+01 - main loop : 0.153450E+02 - epilogue : 0.363240E-01 - total : 0.185047E+02 - cputime/step: 0.155000E+00 ( 99 evalulations, 44 linesearches) + prologue : 0.306191E+01 + main loop : 0.161971E+02 + epilogue : 0.378211E-01 + total : 0.192968E+02 + cputime/step: 0.157253E+00 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.122532E+00 0.123769E-02 - dot products : 0.295557E+01 0.298543E-01 - geodesic : 0.292006E+01 0.294955E-01 - ffm_dgemm : 0.569057E+00 0.574805E-02 - fmf_dgemm : 0.220770E+01 0.223000E-01 - m_diagonalize : 0.515678E-01 0.520887E-03 + FFTs : 0.124982E+00 0.121342E-02 + dot products : 0.332518E+01 0.322833E-01 + geodesic : 0.313303E+01 0.304178E-01 + ffm_dgemm : 0.556840E+00 0.540621E-02 + fmf_dgemm : 0.226494E+01 0.219898E-01 + m_diagonalize : 0.522251E-01 0.507040E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354324E+00 0.357903E-02 - local pseudopotentials : 0.720978E-03 0.728260E-05 - non-local pseudopotentials : 0.373924E+01 0.377701E-01 - hartree potentials : 0.141137E-01 0.142562E-03 - ion-ion interaction : 0.149473E+01 0.150983E-01 - structure factors : 0.120061E+00 0.121273E-02 - phase factors : 0.622272E-04 0.628558E-06 - masking and packing : 0.492335E+00 0.497308E-02 - queue fft : 0.463798E+01 0.468483E-01 - queue fft (serial) : 0.252352E+01 0.254901E-01 - queue fft (message passing): 0.175478E+01 0.177250E-01 + exchange correlation : 0.365345E+00 0.354703E-02 + local pseudopotentials : 0.596046E-03 0.578686E-05 + non-local pseudopotentials : 0.415433E+01 0.403333E-01 + hartree potentials : 0.154686E-01 0.150181E-03 + ion-ion interaction : 0.148264E+01 0.143945E-01 + structure factors : 0.126161E+00 0.122487E-02 + phase factors : 0.689030E-04 0.668961E-06 + masking and packing : 0.464301E+00 0.450777E-02 + queue fft : 0.470781E+01 0.457069E-01 + queue fft (serial) : 0.257136E+01 0.249647E-01 + queue fft (message passing): 0.175233E+01 0.170129E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:36:27 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:54:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.010 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.990 c= 10.105 + alpha= 90.514 beta= 95.480 gamma= 90.832 + omega= 734.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62539977 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087385676E+03 -0.10700E-04 0.21314E-02 + 20 -0.2087385861E+03 -0.18325E-06 0.53924E-06 + 30 -0.2087385865E+03 -0.59465E-08 0.13969E-07 + 40 -0.2087385865E+03 -0.92827E-09 0.23023E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087385865E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2217215581E+02 ( 0.46192E+00/electron) + hartree energy : 0.4823421934E+02 ( 0.10049E+01/electron) + exc-corr energy : -0.5252076228E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980750181E+03 ( -0.94321E+01/ion) + + kinetic (planewave) : 0.1479636759E+03 ( 0.30826E+01/electron) + V_local (planewave) : -0.1504188215E+03 ( -0.31337E+01/electron) + V_nl (planewave) : -0.3921879956E+01 ( -0.81706E-01/electron) + V_Coul (planewave) : 0.9646843868E+02 ( 0.20098E+01/electron) + V_xc. (planewave) : -0.6791925740E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501513586E+00 + + orbital energies: + 0.6484826E+00 ( 17.646eV) + 0.5830058E+00 ( 15.865eV) + 0.5770785E+00 ( 15.703eV) + 0.5662863E+00 ( 15.410eV) + 0.5529095E+00 ( 15.046eV) + 0.5305772E+00 ( 14.438eV) + 0.5191355E+00 ( 14.127eV) + 0.5099998E+00 ( 13.878eV) + 0.4986510E+00 ( 13.569eV) + 0.4876783E+00 ( 13.271eV) + 0.4710709E+00 ( 12.819eV) + 0.4707742E+00 ( 12.811eV) + 0.4518993E+00 ( 12.297eV) + 0.4403149E+00 ( 11.982eV) + 0.4262038E+00 ( 11.598eV) + 0.4177002E+00 ( 11.366eV) + 0.4020426E+00 ( 10.940eV) + 0.3892710E+00 ( 10.593eV) + 0.3849133E+00 ( 10.474eV) + 0.3706312E+00 ( 10.085eV) + 0.3652297E+00 ( 9.938eV) + 0.3368600E+00 ( 9.166eV) + 0.3231266E+00 ( 8.793eV) + 0.3131736E+00 ( 8.522eV) + 0.3034137E+00 ( 8.256eV) + 0.2903660E+00 ( 7.901eV) + 0.2854711E+00 ( 7.768eV) + 0.2673093E+00 ( 7.274eV) + 0.2517686E+00 ( 6.851eV) + 0.2294088E+00 ( 6.243eV) + 0.2031299E+00 ( 5.527eV) + 0.1841145E+00 ( 5.010eV) + 0.1768524E+00 ( 4.812eV) + 0.1444501E+00 ( 3.931eV) + 0.1372174E+00 ( 3.734eV) + 0.9399661E-01 ( 2.558eV) + -0.4622277E-01 ( -1.258eV) + -0.9977007E-01 ( -2.715eV) + -0.1490102E+00 ( -4.055eV) + -0.1508111E+00 ( -4.104eV) + -0.1654655E+00 ( -4.503eV) + -0.1695442E+00 ( -4.614eV) + -0.1800357E+00 ( -4.899eV) + -0.2299958E+00 ( -6.259eV) + -0.2664991E+00 ( -7.252eV) + -0.3107808E+00 ( -8.457eV) + -0.3239555E+00 ( -8.815eV) + -0.4263458E+00 ( -11.602eV) + + Total PSPW energy : -0.2087385865E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306512E+01 + main loop : 0.136817E+02 + epilogue : 0.373549E-01 + total : 0.167842E+02 + cputime/step: 0.171022E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.989509E-01 0.123689E-02 + dot products : 0.312501E+01 0.390626E-01 + geodesic : 0.251055E+01 0.313819E-01 + ffm_dgemm : 0.448881E+00 0.561102E-02 + fmf_dgemm : 0.180977E+01 0.226222E-01 + m_diagonalize : 0.421274E-01 0.526592E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283750E+00 0.354687E-02 + local pseudopotentials : 0.598907E-03 0.748634E-05 + non-local pseudopotentials : 0.381693E+01 0.477116E-01 + hartree potentials : 0.127783E-01 0.159729E-03 + ion-ion interaction : 0.118751E+01 0.148439E-01 + structure factors : 0.107946E+00 0.134933E-02 + phase factors : 0.638962E-04 0.798702E-06 + masking and packing : 0.376102E+00 0.470127E-02 + queue fft : 0.379699E+01 0.474624E-01 + queue fft (serial) : 0.201553E+01 0.251941E-01 + queue fft (message passing): 0.145262E+01 0.181578E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.275 > + a2=< -0.031 10.990 -0.011 > + a3=< -1.385 -0.086 10.012 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.001 0.624 > + lattice: a= 6.642 b= 10.990 c= 10.108 + alpha= 90.522 beta= 95.493 gamma= 90.829 + omega= 734.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62532065 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087387555E+03 -0.48792E-05 0.94775E-03 + 20 -0.2087387642E+03 -0.90759E-07 0.25825E-06 + 30 -0.2087387644E+03 -0.29123E-08 0.68574E-08 + 40 -0.2087387644E+03 -0.98571E-09 0.65262E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087387644E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2215934343E+02 ( 0.46165E+00/electron) + hartree energy : 0.4822412311E+02 ( 0.10047E+01/electron) + exc-corr energy : -0.5251869302E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.1980716581E+03 ( -0.94320E+01/ion) + + kinetic (planewave) : 0.1479558117E+03 ( 0.30824E+01/electron) + V_local (planewave) : -0.1504097444E+03 ( -0.31335E+01/electron) + V_nl (planewave) : -0.3918603695E+01 ( -0.81638E-01/electron) + V_Coul (planewave) : 0.9644824621E+02 ( 0.20093E+01/electron) + V_xc. (planewave) : -0.6791636638E+02 ( -0.14149E+01/electron) + Virial Coefficient : -0.8502299898E+00 + + orbital energies: + 0.6483812E+00 ( 17.643eV) + 0.5829408E+00 ( 15.863eV) + 0.5766951E+00 ( 15.693eV) + 0.5659887E+00 ( 15.401eV) + 0.5528264E+00 ( 15.043eV) + 0.5303051E+00 ( 14.430eV) + 0.5189231E+00 ( 14.121eV) + 0.5097594E+00 ( 13.871eV) + 0.4984718E+00 ( 13.564eV) + 0.4875451E+00 ( 13.267eV) + 0.4707866E+00 ( 12.811eV) + 0.4703798E+00 ( 12.800eV) + 0.4516573E+00 ( 12.290eV) + 0.4405285E+00 ( 11.987eV) + 0.4259769E+00 ( 11.592eV) + 0.4176095E+00 ( 11.364eV) + 0.4018941E+00 ( 10.936eV) + 0.3889891E+00 ( 10.585eV) + 0.3845966E+00 ( 10.465eV) + 0.3702774E+00 ( 10.076eV) + 0.3651787E+00 ( 9.937eV) + 0.3367705E+00 ( 9.164eV) + 0.3230323E+00 ( 8.790eV) + 0.3130774E+00 ( 8.519eV) + 0.3036455E+00 ( 8.263eV) + 0.2901588E+00 ( 7.896eV) + 0.2849691E+00 ( 7.754eV) + 0.2673787E+00 ( 7.276eV) + 0.2517211E+00 ( 6.850eV) + 0.2292854E+00 ( 6.239eV) + 0.2031598E+00 ( 5.528eV) + 0.1842836E+00 ( 5.015eV) + 0.1769406E+00 ( 4.815eV) + 0.1444469E+00 ( 3.931eV) + 0.1371421E+00 ( 3.732eV) + 0.9398312E-01 ( 2.557eV) + -0.4636238E-01 ( -1.262eV) + -0.1000437E+00 ( -2.722eV) + -0.1491332E+00 ( -4.058eV) + -0.1513297E+00 ( -4.118eV) + -0.1656608E+00 ( -4.508eV) + -0.1696636E+00 ( -4.617eV) + -0.1800212E+00 ( -4.899eV) + -0.2300897E+00 ( -6.261eV) + -0.2668216E+00 ( -7.261eV) + -0.3109018E+00 ( -8.460eV) + -0.3236866E+00 ( -8.808eV) + -0.4263203E+00 ( -11.601eV) + + Total PSPW energy : -0.2087387644E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306204E+01 + main loop : 0.132527E+02 + epilogue : 0.370841E-01 + total : 0.163518E+02 + cputime/step: 0.174377E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.957735E-01 0.126018E-02 + dot products : 0.296627E+01 0.390299E-01 + geodesic : 0.226237E+01 0.297680E-01 + ffm_dgemm : 0.434580E+00 0.571816E-02 + fmf_dgemm : 0.178027E+01 0.234246E-01 + m_diagonalize : 0.398045E-01 0.523743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269634E+00 0.354782E-02 + local pseudopotentials : 0.575066E-03 0.756665E-05 + non-local pseudopotentials : 0.381115E+01 0.501467E-01 + hartree potentials : 0.125866E-01 0.165613E-03 + ion-ion interaction : 0.118554E+01 0.155992E-01 + structure factors : 0.105929E+00 0.139380E-02 + phase factors : 0.610352E-04 0.803094E-06 + masking and packing : 0.369375E+00 0.486020E-02 + queue fft : 0.369894E+01 0.486703E-01 + queue fft (serial) : 0.192101E+01 0.252765E-01 + queue fft (message passing): 0.144894E+01 0.190650E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996355036289 48.00000000000000 3.6449637107693889E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.010 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.990 c= 10.105 + alpha= 90.514 beta= 95.480 gamma= 90.832 + omega= 734.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62539977 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087386323E+03 -0.39019E-05 0.84894E-03 + 20 -0.2087386393E+03 -0.74176E-07 0.20902E-06 + 30 -0.2087386395E+03 -0.23988E-08 0.54568E-08 + 40 -0.2087386395E+03 -0.79883E-09 0.54031E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087386395E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2217391966E+02 ( 0.46196E+00/electron) + hartree energy : 0.4823531500E+02 ( 0.10049E+01/electron) + exc-corr energy : -0.5252049121E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980756631E+03 ( -0.94322E+01/ion) + + kinetic (planewave) : 0.1479622768E+03 ( 0.30825E+01/electron) + V_local (planewave) : -0.1504185696E+03 ( -0.31337E+01/electron) + V_nl (planewave) : -0.3921507327E+01 ( -0.81698E-01/electron) + V_Coul (planewave) : 0.9647062999E+02 ( 0.20098E+01/electron) + V_xc. (planewave) : -0.6791891019E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501380208E+00 + + orbital energies: + 0.6485784E+00 ( 17.649eV) + 0.5830759E+00 ( 15.866eV) + 0.5770734E+00 ( 15.703eV) + 0.5663175E+00 ( 15.410eV) + 0.5530003E+00 ( 15.048eV) + 0.5305807E+00 ( 14.438eV) + 0.5191743E+00 ( 14.128eV) + 0.5099907E+00 ( 13.878eV) + 0.4986338E+00 ( 13.569eV) + 0.4877176E+00 ( 13.272eV) + 0.4710808E+00 ( 12.819eV) + 0.4707371E+00 ( 12.810eV) + 0.4519511E+00 ( 12.298eV) + 0.4403756E+00 ( 11.983eV) + 0.4262824E+00 ( 11.600eV) + 0.4176737E+00 ( 11.366eV) + 0.4020367E+00 ( 10.940eV) + 0.3892757E+00 ( 10.593eV) + 0.3848885E+00 ( 10.473eV) + 0.3706294E+00 ( 10.085eV) + 0.3652611E+00 ( 9.939eV) + 0.3368731E+00 ( 9.167eV) + 0.3231319E+00 ( 8.793eV) + 0.3131946E+00 ( 8.523eV) + 0.3034323E+00 ( 8.257eV) + 0.2903901E+00 ( 7.902eV) + 0.2854825E+00 ( 7.768eV) + 0.2672760E+00 ( 7.273eV) + 0.2518052E+00 ( 6.852eV) + 0.2293995E+00 ( 6.242eV) + 0.2031435E+00 ( 5.528eV) + 0.1841292E+00 ( 5.010eV) + 0.1768467E+00 ( 4.812eV) + 0.1444768E+00 ( 3.931eV) + 0.1372399E+00 ( 3.735eV) + 0.9401999E-01 ( 2.558eV) + -0.4613914E-01 ( -1.256eV) + -0.9973778E-01 ( -2.714eV) + -0.1489875E+00 ( -4.054eV) + -0.1508535E+00 ( -4.105eV) + -0.1654894E+00 ( -4.503eV) + -0.1695050E+00 ( -4.613eV) + -0.1800045E+00 ( -4.898eV) + -0.2299615E+00 ( -6.258eV) + -0.2665110E+00 ( -7.252eV) + -0.3107653E+00 ( -8.456eV) + -0.3239355E+00 ( -8.815eV) + -0.4263258E+00 ( -11.601eV) + + Total PSPW energy : -0.2087386395E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307716E+01 + main loop : 0.125212E+02 + epilogue : 0.370331E-01 + total : 0.156354E+02 + cputime/step: 0.162613E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.954309E-01 0.123936E-02 + dot products : 0.263479E+01 0.342181E-01 + geodesic : 0.213397E+01 0.277139E-01 + ffm_dgemm : 0.414555E+00 0.538383E-02 + fmf_dgemm : 0.168960E+01 0.219428E-01 + m_diagonalize : 0.393794E-01 0.511420E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.273660E+00 0.355403E-02 + local pseudopotentials : 0.595808E-03 0.773777E-05 + non-local pseudopotentials : 0.340457E+01 0.442152E-01 + hartree potentials : 0.120964E-01 0.157096E-03 + ion-ion interaction : 0.118635E+01 0.154071E-01 + structure factors : 0.102582E+00 0.133224E-02 + phase factors : 0.689030E-04 0.894844E-06 + masking and packing : 0.362333E+00 0.470563E-02 + queue fft : 0.360781E+01 0.468546E-01 + queue fft (serial) : 0.193787E+01 0.251671E-01 + queue fft (message passing): 0.136006E+01 0.176632E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:39 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.010 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.990 c= 10.105 + alpha= 90.514 beta= 95.480 gamma= 90.832 + omega= 734.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62539977 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087387374E+03 -0.23755E-06 0.60235E-04 + 20 -0.2087387378E+03 -0.36223E-08 0.97305E-08 + 30 -0.2087387378E+03 -0.86942E-09 0.12392E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087387378E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2217742609E+02 ( 0.46203E+00/electron) + hartree energy : 0.4823751393E+02 ( 0.10049E+01/electron) + exc-corr energy : -0.5251994779E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980769172E+03 ( -0.94322E+01/ion) + + kinetic (planewave) : 0.1479594833E+03 ( 0.30825E+01/electron) + V_local (planewave) : -0.1504180908E+03 ( -0.31337E+01/electron) + V_nl (planewave) : -0.3920779279E+01 ( -0.81683E-01/electron) + V_Coul (planewave) : 0.9647502786E+02 ( 0.20099E+01/electron) + V_xc. (planewave) : -0.6791821505E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501114927E+00 + + orbital energies: + 0.6487674E+00 ( 17.654eV) + 0.5832148E+00 ( 15.870eV) + 0.5770637E+00 ( 15.703eV) + 0.5663785E+00 ( 15.412eV) + 0.5531815E+00 ( 15.053eV) + 0.5305882E+00 ( 14.438eV) + 0.5192513E+00 ( 14.130eV) + 0.5099732E+00 ( 13.877eV) + 0.4986004E+00 ( 13.568eV) + 0.4877951E+00 ( 13.274eV) + 0.4711002E+00 ( 12.819eV) + 0.4706628E+00 ( 12.807eV) + 0.4520548E+00 ( 12.301eV) + 0.4404973E+00 ( 11.987eV) + 0.4264394E+00 ( 11.604eV) + 0.4176220E+00 ( 11.364eV) + 0.4020241E+00 ( 10.940eV) + 0.3892849E+00 ( 10.593eV) + 0.3848388E+00 ( 10.472eV) + 0.3706263E+00 ( 10.085eV) + 0.3653233E+00 ( 9.941eV) + 0.3369003E+00 ( 9.168eV) + 0.3231413E+00 ( 8.793eV) + 0.3132361E+00 ( 8.524eV) + 0.3034692E+00 ( 8.258eV) + 0.2904375E+00 ( 7.903eV) + 0.2855054E+00 ( 7.769eV) + 0.2672104E+00 ( 7.271eV) + 0.2518779E+00 ( 6.854eV) + 0.2293818E+00 ( 6.242eV) + 0.2031700E+00 ( 5.529eV) + 0.1841581E+00 ( 5.011eV) + 0.1768368E+00 ( 4.812eV) + 0.1445295E+00 ( 3.933eV) + 0.1372836E+00 ( 3.736eV) + 0.9406586E-01 ( 2.560eV) + -0.4597421E-01 ( -1.251eV) + -0.9967180E-01 ( -2.712eV) + -0.1489431E+00 ( -4.053eV) + -0.1509380E+00 ( -4.107eV) + -0.1655374E+00 ( -4.505eV) + -0.1694272E+00 ( -4.610eV) + -0.1799422E+00 ( -4.897eV) + -0.2298947E+00 ( -6.256eV) + -0.2665337E+00 ( -7.253eV) + -0.3107332E+00 ( -8.456eV) + -0.3238966E+00 ( -8.814eV) + -0.4262866E+00 ( -11.600eV) + + Total PSPW energy : -0.2087387378E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224167E+00 + main loop : 0.910682E+01 + epilogue : 0.366020E-01 + total : 0.936759E+01 + cputime/step: 0.165579E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.681973E-01 0.123995E-02 + dot products : 0.191802E+01 0.348730E-01 + geodesic : 0.164794E+01 0.299625E-01 + ffm_dgemm : 0.302615E+00 0.550209E-02 + fmf_dgemm : 0.121616E+01 0.221120E-01 + m_diagonalize : 0.285494E-01 0.519081E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194984E+00 0.354517E-02 + local pseudopotentials : 0.589132E-03 0.107115E-04 + non-local pseudopotentials : 0.239754E+01 0.435916E-01 + hartree potentials : 0.890636E-02 0.161934E-03 + ion-ion interaction : 0.889254E+00 0.161683E-01 + structure factors : 0.748308E-01 0.136056E-02 + phase factors : 0.638962E-04 0.116175E-05 + masking and packing : 0.253952E+00 0.461731E-02 + queue fft : 0.256296E+01 0.465993E-01 + queue fft (serial) : 0.137893E+01 0.250715E-01 + queue fft (message passing): 0.965360E+00 0.175520E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:49 2011 <<< +warning: line search wanted E= -208.740907 found E= -208.737779 Giving up search, set alpha= 0.03 -------- Step 35 @@ -36720,45 +37774,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.02895091 5.19967324 3.15876862 - 2 Si 14.0000 4.19134303 5.62680432 7.11864791 - 3 Si 14.0000 1.37405798 9.71627462 3.98624348 - 4 Si 14.0000 3.84623596 1.11020294 6.29117306 + 1 Si 14.0000 1.01832132 5.17958228 3.18014149 + 2 Si 14.0000 4.20185781 5.64719202 7.09611987 + 3 Si 14.0000 1.38512441 9.72723432 3.94939195 + 4 Si 14.0000 3.83505472 1.09953997 6.32686942 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.73005893 7.63169045 8.80546465 - 7 Mg 12.0000 4.49023501 3.19478711 1.47195189 - 8 O 8.0000 0.60298660 8.26523866 1.61580780 - 9 O 8.0000 4.61730734 2.56123890 8.66160874 - 10 O 8.0000 3.62409901 6.74262444 3.88448403 - 11 O 8.0000 1.59619493 4.08385313 6.39293250 - 12 O 8.0000 1.73760162 4.55215618 0.33118575 - 13 O 8.0000 3.48269232 6.27432138 9.94623078 - 14 O 8.0000 1.36412054 1.56349277 2.60012041 - 15 O 8.0000 3.85617340 9.26298479 7.67729612 - 16 O 8.0000 4.38328653 10.63637303 3.58934379 - 17 O 8.0000 0.83700741 0.19010453 6.68807274 - 18 O 8.0000 0.08721818 7.29694998 5.51761437 - 19 O 8.0000 5.13307576 3.52952759 4.75980216 - 20 H 1.0000 4.78904571 8.28972037 4.20552026 - 21 H 1.0000 0.43124823 2.53675719 6.07189628 + 6 Mg 12.0000 0.75307134 7.65661521 8.82827219 + 7 Mg 12.0000 4.46710778 3.17015908 1.44798917 + 8 O 8.0000 0.56232401 8.26725322 1.59291101 + 9 O 8.0000 4.65785511 2.55952107 8.68335035 + 10 O 8.0000 3.61687914 6.74832063 3.88102482 + 11 O 8.0000 1.60329999 4.07845367 6.39523655 + 12 O 8.0000 1.76526736 4.56754760 0.37288547 + 13 O 8.0000 3.45491177 6.25922669 9.90337589 + 14 O 8.0000 1.34966743 1.59801096 2.58507644 + 15 O 8.0000 3.87051169 9.22876334 7.69118493 + 16 O 8.0000 4.37013655 10.67730110 3.60449093 + 17 O 8.0000 0.85004257 0.14947320 6.67177044 + 18 O 8.0000 0.11294353 7.30939462 5.53047776 + 19 O 8.0000 5.10723560 3.51737968 4.74578360 + 20 H 1.0000 4.79217403 8.28506138 4.24500436 + 21 H 1.0000 0.42800510 2.54171291 6.03125700 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.634 -0.077 0.278 > - a2=< -0.032 10.988 -0.009 > - a3=< -1.383 -0.084 10.009 > - a= 6.641 b= 10.989 c= 10.104 - alpha= 90.504 beta= 95.460 gamma= 90.835 - omega= 733.8 + a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.010 > + a= 6.642 b= 10.990 c= 10.106 + alpha= 90.516 beta= 95.483 gamma= 90.831 + omega= 734.1 reciprocal lattice vectors in a.u. b1=< 0.942 0.003 0.130 > b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > + b3=< -0.026 0.001 0.624 > Atomic Mass ----------- @@ -36797,8 +37851,33 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:55:49 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs @@ -36857,20 +37936,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.077 0.278 > - a2=< -0.032 10.988 -0.009 > - a3=< -1.383 -0.084 10.009 > + lattice: a1=< 6.635 -0.077 0.276 > + a2=< -0.031 10.990 -0.010 > + a3=< -1.384 -0.086 10.010 > reciprocal: b1=< 0.942 0.003 0.130 > b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.989 c= 10.104 - alpha= 90.504 beta= 95.460 gamma= 90.835 - omega= 733.8 + b3=< -0.026 0.001 0.624 > + lattice: a= 6.642 b= 10.990 c= 10.106 + alpha= 90.516 beta= 95.483 gamma= 90.831 + omega= 734.1 - density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62537647 + madelung= 1.62537999 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -36885,82 +37964,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:28 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:55:52 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087426840E+03 -0.32813E-09 0.31317E-12 + 10 -0.2087382324E+03 -0.45422E-06 0.10939E-03 + 20 -0.2087382332E+03 -0.80060E-08 0.22255E-07 + 30 -0.2087382332E+03 -0.84688E-09 0.34526E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:56:02 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087426840E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2218275275E+02 ( 0.46214E+00/electron) - hartree energy : 0.4842957174E+02 ( 0.10089E+01/electron) - exc-corr energy : -0.5252662943E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.1978980865E+03 ( -0.94237E+01/ion) + total energy : -0.2087382332E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2216894527E+02 ( 0.46185E+00/electron) + hartree energy : 0.4823120677E+02 ( 0.10048E+01/electron) + exc-corr energy : -0.5252015240E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980742313E+03 ( -0.94321E+01/ion) - kinetic (planewave) : 0.1479997537E+03 ( 0.30833E+01/electron) - V_local (planewave) : -0.1507901622E+03 ( -0.31415E+01/electron) - V_nl (planewave) : -0.3957131298E+01 ( -0.82440E-01/electron) - V_Coul (planewave) : 0.9685914348E+02 ( 0.20179E+01/electron) - V_xc. (planewave) : -0.6792885089E+02 ( -0.14152E+01/electron) - Virial Coefficient : -0.8501162860E+00 + kinetic (planewave) : 0.1479602888E+03 ( 0.30825E+01/electron) + V_local (planewave) : -0.1504152625E+03 ( -0.31337E+01/electron) + V_nl (planewave) : -0.3920082573E+01 ( -0.81668E-01/electron) + V_Coul (planewave) : 0.9646241354E+02 ( 0.20096E+01/electron) + V_xc. (planewave) : -0.6791841204E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501696270E+00 orbital energies: - 0.6470542E+00 ( 17.607eV) - 0.5815774E+00 ( 15.826eV) - 0.5793311E+00 ( 15.765eV) - 0.5676495E+00 ( 15.447eV) - 0.5513192E+00 ( 15.002eV) - 0.5320747E+00 ( 14.479eV) - 0.5199095E+00 ( 14.148eV) - 0.5114518E+00 ( 13.917eV) - 0.4996178E+00 ( 13.595eV) - 0.4870393E+00 ( 13.253eV) - 0.4736534E+00 ( 12.889eV) - 0.4722626E+00 ( 12.851eV) - 0.4524270E+00 ( 12.311eV) - 0.4371132E+00 ( 11.895eV) - 0.4265679E+00 ( 11.608eV) - 0.4175756E+00 ( 11.363eV) - 0.4021966E+00 ( 10.944eV) - 0.3906233E+00 ( 10.629eV) - 0.3868124E+00 ( 10.526eV) - 0.3706485E+00 ( 10.086eV) - 0.3650101E+00 ( 9.933eV) - 0.3370356E+00 ( 9.171eV) - 0.3227159E+00 ( 8.782eV) - 0.3132556E+00 ( 8.524eV) - 0.3011165E+00 ( 8.194eV) - 0.2913282E+00 ( 7.928eV) - 0.2887930E+00 ( 7.859eV) - 0.2666601E+00 ( 7.256eV) - 0.2516066E+00 ( 6.847eV) - 0.2296980E+00 ( 6.250eV) - 0.2018369E+00 ( 5.492eV) - 0.1818381E+00 ( 4.948eV) - 0.1763767E+00 ( 4.799eV) - 0.1431030E+00 ( 3.894eV) - 0.1363772E+00 ( 3.711eV) - 0.9323914E-01 ( 2.537eV) - -0.4668423E-01 ( -1.270eV) - -0.9896183E-01 ( -2.693eV) - -0.1474256E+00 ( -4.012eV) - -0.1487046E+00 ( -4.046eV) - -0.1641055E+00 ( -4.466eV) - -0.1692642E+00 ( -4.606eV) - -0.1807917E+00 ( -4.920eV) - -0.2304254E+00 ( -6.270eV) - -0.2645797E+00 ( -7.200eV) - -0.3106677E+00 ( -8.454eV) - -0.3267173E+00 ( -8.890eV) - -0.4271912E+00 ( -11.625eV) + 0.6484533E+00 ( 17.645eV) + 0.5830023E+00 ( 15.864eV) + 0.5769756E+00 ( 15.700eV) + 0.5662066E+00 ( 15.407eV) + 0.5528891E+00 ( 15.045eV) + 0.5305171E+00 ( 14.436eV) + 0.5190807E+00 ( 14.125eV) + 0.5099326E+00 ( 13.876eV) + 0.4985987E+00 ( 13.568eV) + 0.4876430E+00 ( 13.270eV) + 0.4709946E+00 ( 12.817eV) + 0.4706751E+00 ( 12.808eV) + 0.4518362E+00 ( 12.295eV) + 0.4403645E+00 ( 11.983eV) + 0.4261540E+00 ( 11.596eV) + 0.4176777E+00 ( 11.366eV) + 0.4020080E+00 ( 10.939eV) + 0.3892002E+00 ( 10.591eV) + 0.3848325E+00 ( 10.472eV) + 0.3705958E+00 ( 10.085eV) + 0.3652269E+00 ( 9.938eV) + 0.3368357E+00 ( 9.166eV) + 0.3231040E+00 ( 8.792eV) + 0.3131483E+00 ( 8.521eV) + 0.3034664E+00 ( 8.258eV) + 0.2903123E+00 ( 7.900eV) + 0.2853417E+00 ( 7.765eV) + 0.2673175E+00 ( 7.274eV) + 0.2517508E+00 ( 6.851eV) + 0.2293830E+00 ( 6.242eV) + 0.2031408E+00 ( 5.528eV) + 0.1841610E+00 ( 5.011eV) + 0.1768631E+00 ( 4.813eV) + 0.1444511E+00 ( 3.931eV) + 0.1372043E+00 ( 3.734eV) + 0.9401049E-01 ( 2.558eV) + -0.4626031E-01 ( -1.259eV) + -0.9984220E-01 ( -2.717eV) + -0.1490467E+00 ( -4.056eV) + -0.1509441E+00 ( -4.107eV) + -0.1655189E+00 ( -4.504eV) + -0.1695798E+00 ( -4.615eV) + -0.1800362E+00 ( -4.899eV) + -0.2300241E+00 ( -6.259eV) + -0.2665830E+00 ( -7.254eV) + -0.3108126E+00 ( -8.458eV) + -0.3238922E+00 ( -8.814eV) + -0.4263423E+00 ( -11.601eV) - Total PSPW energy : -0.2087426840E+03 + Total PSPW energy : -0.2087382332E+03 === Spin Contamination === @@ -36996,32 +38077,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00849 0.00491 -0.00048 ) - 2 Si ( -0.00849 -0.00491 0.00048 ) - 3 Si ( -0.01306 -0.00085 0.02697 ) - 4 Si ( 0.01306 0.00085 -0.02697 ) + 1 Si ( 0.00735 0.00474 0.00048 ) + 2 Si ( -0.00735 -0.00474 -0.00048 ) + 3 Si ( -0.01568 -0.00414 0.02168 ) + 4 Si ( 0.01568 0.00414 -0.02168 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01828 0.01871 -0.00548 ) - 7 Mg ( -0.01828 -0.01871 0.00548 ) - 8 O ( -0.01569 -0.00520 -0.00200 ) - 9 O ( 0.01569 0.00520 0.00200 ) - 10 O ( -0.00847 0.00089 0.01567 ) - 11 O ( 0.00847 -0.00089 -0.01567 ) - 12 O ( 0.00288 -0.01570 0.00125 ) - 13 O ( -0.00288 0.01570 -0.00125 ) - 14 O ( 0.00281 -0.00185 -0.00261 ) - 15 O ( -0.00281 0.00185 0.00261 ) - 16 O ( 0.00934 -0.02533 -0.00645 ) - 17 O ( -0.00934 0.02533 0.00645 ) - 18 O ( -0.00315 0.00526 0.02222 ) - 19 O ( 0.00315 -0.00526 -0.02222 ) - 20 H ( -0.00523 -0.00026 -0.02571 ) - 21 H ( 0.00523 0.00026 0.02571 ) + 6 Mg ( 0.00777 0.01481 -0.01343 ) + 7 Mg ( -0.00777 -0.01481 0.01343 ) + 8 O ( -0.00676 -0.00187 0.00869 ) + 9 O ( 0.00676 0.00187 -0.00869 ) + 10 O ( -0.00438 0.00874 0.01382 ) + 11 O ( 0.00438 -0.00874 -0.01382 ) + 12 O ( -0.00261 -0.00991 -0.00999 ) + 13 O ( 0.00261 0.00991 0.00999 ) + 14 O ( -0.00126 0.00014 0.00570 ) + 15 O ( 0.00126 -0.00014 -0.00570 ) + 16 O ( 0.01369 -0.01365 -0.00657 ) + 17 O ( -0.01369 0.01365 0.00657 ) + 18 O ( -0.00983 -0.00654 0.01069 ) + 19 O ( 0.00983 0.00654 -0.01069 ) + 20 H ( -0.00396 0.00185 -0.02435 ) + 21 H ( 0.00396 -0.00185 0.02435 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.955985E-01 - |F|/nion = 0.455231E-02 - max|Fatom|= 0.299777E-01 ( 1.542eV/Angstrom) + |F| = 0.800303E-01 + |F|/nion = 0.381097E-02 + max|Fatom|= 0.270751E-01 ( 1.392eV/Angstrom) pseudopotential is not correctly formatted: @@ -37048,23 +38129,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00314 0.01615 -0.06854 ) - ( 0.01642 0.01150 -0.05381 ) - ( -0.08769 -0.04864 0.07592 ) + S = ( -0.00033 0.01644 -0.06205 ) + ( 0.01734 0.01268 -0.05154 ) + ( -0.07862 -0.04650 0.07310 ) =================================================== - |S| = 0.15520E+00 - pressure = 0.302E-01 au - = 0.888E+01 Mbar - = 0.888E+03 GPa - = 0.876E+07 atm + |S| = 0.14466E+00 + pressure = 0.285E-01 au + = 0.838E+01 Mbar + = 0.838E+03 GPa + = 0.827E+07 atm - dE/da = -0.00073 - dE/db = 0.01149 - dE/dc = 0.08503 - dE/dalpha = 0.54387 - dE/dbeta = 0.58265 - dE/dgamma = -0.10344 + dE/da = -0.00380 + dE/db = 0.01268 + dE/dc = 0.08135 + dE/dalpha = 0.52041 + dE/dbeta = 0.52154 + dE/dgamma = -0.10986 output psi filename:/scratch/talc3/talc3.movecs @@ -37073,10444 +38154,46 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224549E+00 - main loop : 0.563974E+01 - epilogue : 0.415499E-01 - total : 0.590584E+01 - cputime/step: 0.140993E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.306063E+01 + main loop : 0.147238E+02 + epilogue : 0.377102E-01 + total : 0.178222E+02 + cputime/step: 0.245397E+00 ( 60 evalulations, 26 linesearches) Time spent doing total step - FFTs : 0.336084E-01 0.840211E-02 - dot products : 0.352691E+00 0.881727E-01 - geodesic : 0.446658E-01 0.111665E-01 - ffm_dgemm : 0.142992E-01 0.357479E-02 - fmf_dgemm : 0.411346E-01 0.102836E-01 - m_diagonalize : 0.249290E-02 0.623226E-03 + FFTs : 0.102104E+00 0.170173E-02 + dot products : 0.250945E+01 0.418242E-01 + geodesic : 0.176021E+01 0.293368E-01 + ffm_dgemm : 0.326357E+00 0.543929E-02 + fmf_dgemm : 0.131661E+01 0.219435E-01 + m_diagonalize : 0.311108E-01 0.518513E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142119E-01 0.355297E-02 - local pseudopotentials : 0.451875E-02 0.112969E-02 - non-local pseudopotentials : 0.577327E+00 0.144332E+00 - hartree potentials : 0.588655E-03 0.147164E-03 - ion-ion interaction : 0.124960E+01 0.312400E+00 - structure factors : 0.332839E-01 0.832099E-02 - phase factors : 0.660419E-04 0.165105E-04 - masking and packing : 0.457089E-01 0.114272E-01 - queue fft : 0.183699E+00 0.459247E-01 - queue fft (serial) : 0.101428E+00 0.253570E-01 - queue fft (message passing): 0.677459E-01 0.169365E-01 + exchange correlation : 0.212998E+00 0.354997E-02 + local pseudopotentials : 0.448513E-02 0.747522E-04 + non-local pseudopotentials : 0.321974E+01 0.536624E-01 + hartree potentials : 0.933647E-02 0.155608E-03 + ion-ion interaction : 0.183837E+01 0.306396E-01 + structure factors : 0.974963E-01 0.162494E-02 + phase factors : 0.717640E-04 0.119607E-05 + masking and packing : 0.294012E+00 0.490020E-02 + queue fft : 0.281792E+01 0.469653E-01 + queue fft (serial) : 0.150980E+01 0.251634E-01 + queue fft (message passing): 0.106622E+01 0.177703E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:36:33 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:56:06 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -208.74268399 -2.4D-03 0.28804 0.11227 0.00083 0.00377 2753.4 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99975265466072 48.00000000000001 2.4734533927528446E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.292 > - a2=< -0.034 10.981 -0.002 > - a3=< -1.373 -0.076 9.986 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.028 0.000 0.625 > - lattice: a= 6.641 b= 10.981 c= 10.080 - alpha= 90.418 beta= 95.298 gamma= 90.861 - omega= 731.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62606047 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087255532E+03 -0.19978E-02 0.40389E+00 - - 10 steepest descent iterations performed - 20 -0.2087289439E+03 -0.21276E-04 0.98210E-04 - 30 -0.2087289965E+03 -0.51408E-06 0.21257E-05 - 40 -0.2087289979E+03 -0.15442E-07 0.45887E-07 - 50 -0.2087289980E+03 -0.68407E-09 0.98501E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:36:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087289980E+03 ( -0.99395E+01/ion) - total orbital energy: 0.2235598582E+02 ( 0.46575E+00/electron) - hartree energy : 0.4895571352E+02 ( 0.10199E+01/electron) - exc-corr energy : -0.5256183038E+02 ( -0.10950E+01/electron) - ion-ion energy : -0.1975455927E+03 ( -0.94069E+01/ion) - - kinetic (planewave) : 0.1481658834E+03 ( 0.30868E+01/electron) - V_local (planewave) : -0.1517129627E+03 ( -0.31607E+01/electron) - V_nl (planewave) : -0.4030209160E+01 ( -0.83963E-01/electron) - V_Coul (planewave) : 0.9791142705E+02 ( 0.20398E+01/electron) - V_xc. (planewave) : -0.6797815277E+02 ( -0.14162E+01/electron) - Virial Coefficient : -0.8491151585E+00 - - orbital energies: - 0.6499760E+00 ( 17.687eV) - 0.5855095E+00 ( 15.933eV) - 0.5832391E+00 ( 15.871eV) - 0.5701102E+00 ( 15.514eV) - 0.5516580E+00 ( 15.011eV) - 0.5346861E+00 ( 14.550eV) - 0.5238803E+00 ( 14.256eV) - 0.5158147E+00 ( 14.036eV) - 0.5059343E+00 ( 13.767eV) - 0.4890145E+00 ( 13.307eV) - 0.4782013E+00 ( 13.013eV) - 0.4759791E+00 ( 12.952eV) - 0.4581635E+00 ( 12.467eV) - 0.4337953E+00 ( 11.804eV) - 0.4326410E+00 ( 11.773eV) - 0.4197695E+00 ( 11.423eV) - 0.4058614E+00 ( 11.044eV) - 0.3938219E+00 ( 10.717eV) - 0.3896520E+00 ( 10.603eV) - 0.3738697E+00 ( 10.174eV) - 0.3628931E+00 ( 9.875eV) - 0.3388199E+00 ( 9.220eV) - 0.3215985E+00 ( 8.751eV) - 0.3162535E+00 ( 8.606eV) - 0.3000235E+00 ( 8.164eV) - 0.2962859E+00 ( 8.062eV) - 0.2934698E+00 ( 7.986eV) - 0.2631941E+00 ( 7.162eV) - 0.2520258E+00 ( 6.858eV) - 0.2297715E+00 ( 6.252eV) - 0.2026205E+00 ( 5.514eV) - 0.1758983E+00 ( 4.786eV) - 0.1758768E+00 ( 4.786eV) - 0.1447242E+00 ( 3.938eV) - 0.1380920E+00 ( 3.758eV) - 0.9198860E-01 ( 2.503eV) - -0.4496108E-01 ( -1.223eV) - -0.9579253E-01 ( -2.607eV) - -0.1396491E+00 ( -3.800eV) - -0.1456111E+00 ( -3.962eV) - -0.1634705E+00 ( -4.448eV) - -0.1685651E+00 ( -4.587eV) - -0.1819906E+00 ( -4.952eV) - -0.2294581E+00 ( -6.244eV) - -0.2568200E+00 ( -6.988eV) - -0.3077631E+00 ( -8.375eV) - -0.3344524E+00 ( -9.101eV) - -0.4285868E+00 ( -11.663eV) - - Total PSPW energy : -0.2087289980E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316253E+01 - main loop : 0.178771E+02 - epilogue : 0.357189E-01 - total : 0.210753E+02 - cputime/step: 0.150227E+00 ( 119 evalulations, 49 linesearches) - - -Time spent doing total step - FFTs : 0.149681E+00 0.125782E-02 - dot products : 0.344339E+01 0.289361E-01 - geodesic : 0.322036E+01 0.270619E-01 - ffm_dgemm : 0.783753E+00 0.658616E-02 - fmf_dgemm : 0.259858E+01 0.218368E-01 - m_diagonalize : 0.578840E-01 0.486420E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.426506E+00 0.358408E-02 - local pseudopotentials : 0.638008E-03 0.536141E-05 - non-local pseudopotentials : 0.432920E+01 0.363798E-01 - hartree potentials : 0.150535E-01 0.126500E-03 - ion-ion interaction : 0.150443E+01 0.126422E-01 - structure factors : 0.126032E+00 0.105909E-02 - phase factors : 0.600815E-04 0.504886E-06 - masking and packing : 0.628092E+00 0.527808E-02 - queue fft : 0.567571E+01 0.476950E-01 - queue fft (serial) : 0.306711E+01 0.257741E-01 - queue fft (message passing): 0.218482E+01 0.183598E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:36:54 2011 <<< - Line search: - step= 1.00 grad=-2.3D-02 hess= 3.7D-02 energy= -208.728998 mode=bracket - new step= 0.32 predicted energy= -208.746366 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:36:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.283 > - a2=< -0.032 10.986 -0.007 > - a3=< -1.379 -0.082 10.001 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.096 - alpha= 90.477 beta= 95.409 gamma= 90.843 - omega= 733.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62559193 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:36:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087351641E+03 -0.92883E-03 0.18774E+00 - 20 -0.2087367624E+03 -0.14550E-04 0.49476E-04 - 30 -0.2087367942E+03 -0.37148E-06 0.95908E-06 - 40 -0.2087367951E+03 -0.93351E-08 0.19213E-07 - 50 -0.2087367951E+03 -0.77065E-09 0.49457E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087367951E+03 ( -0.99398E+01/ion) - total orbital energy: 0.2223518803E+02 ( 0.46323E+00/electron) - hartree energy : 0.4855575583E+02 ( 0.10116E+01/electron) - exc-corr energy : -0.5253487036E+02 ( -0.10945E+01/electron) - ion-ion energy : -0.1978220094E+03 ( -0.94201E+01/ion) - - kinetic (planewave) : 0.1480279234E+03 ( 0.30839E+01/electron) - V_local (planewave) : -0.1509915717E+03 ( -0.31457E+01/electron) - V_nl (planewave) : -0.3972022872E+01 ( -0.82750E-01/electron) - V_Coul (planewave) : 0.9711151166E+02 ( 0.20232E+01/electron) - V_xc. (planewave) : -0.6794065247E+02 ( -0.14154E+01/electron) - Virial Coefficient : -0.8497905833E+00 - - orbital energies: - 0.6476476E+00 ( 17.624eV) - 0.5816316E+00 ( 15.827eV) - 0.5810269E+00 ( 15.811eV) - 0.5684975E+00 ( 15.470eV) - 0.5516245E+00 ( 15.011eV) - 0.5327106E+00 ( 14.496eV) - 0.5214462E+00 ( 14.189eV) - 0.5127003E+00 ( 13.951eV) - 0.5011389E+00 ( 13.637eV) - 0.4876846E+00 ( 13.271eV) - 0.4749864E+00 ( 12.925eV) - 0.4733640E+00 ( 12.881eV) - 0.4544766E+00 ( 12.367eV) - 0.4357119E+00 ( 11.856eV) - 0.4282781E+00 ( 11.654eV) - 0.4187152E+00 ( 11.394eV) - 0.4033506E+00 ( 10.976eV) - 0.3916362E+00 ( 10.657eV) - 0.3882151E+00 ( 10.564eV) - 0.3717150E+00 ( 10.115eV) - 0.3643563E+00 ( 9.915eV) - 0.3373749E+00 ( 9.181eV) - 0.3224524E+00 ( 8.774eV) - 0.3141512E+00 ( 8.549eV) - 0.3000069E+00 ( 8.164eV) - 0.2920583E+00 ( 7.947eV) - 0.2919378E+00 ( 7.944eV) - 0.2656890E+00 ( 7.230eV) - 0.2516643E+00 ( 6.848eV) - 0.2298905E+00 ( 6.256eV) - 0.2020931E+00 ( 5.499eV) - 0.1799886E+00 ( 4.898eV) - 0.1760280E+00 ( 4.790eV) - 0.1435202E+00 ( 3.905eV) - 0.1368121E+00 ( 3.723eV) - 0.9274781E-01 ( 2.524eV) - -0.4624829E-01 ( -1.258eV) - -0.9793244E-01 ( -2.665eV) - -0.1449598E+00 ( -3.945eV) - -0.1479860E+00 ( -4.027eV) - -0.1636550E+00 ( -4.453eV) - -0.1691657E+00 ( -4.603eV) - -0.1811107E+00 ( -4.928eV) - -0.2300805E+00 ( -6.261eV) - -0.2622314E+00 ( -7.136eV) - -0.3099079E+00 ( -8.433eV) - -0.3289005E+00 ( -8.950eV) - -0.4275570E+00 ( -11.635eV) - - Total PSPW energy : -0.2087367951E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311100E+01 - main loop : 0.165865E+02 - epilogue : 0.380251E-01 - total : 0.197355E+02 - cputime/step: 0.153578E+00 ( 108 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.132369E+00 0.122564E-02 - dot products : 0.331594E+01 0.307031E-01 - geodesic : 0.334637E+01 0.309849E-01 - ffm_dgemm : 0.613329E+00 0.567898E-02 - fmf_dgemm : 0.237212E+01 0.219640E-01 - m_diagonalize : 0.562093E-01 0.520457E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.385967E+00 0.357377E-02 - local pseudopotentials : 0.751972E-03 0.696271E-05 - non-local pseudopotentials : 0.396426E+01 0.367061E-01 - hartree potentials : 0.153692E-01 0.142307E-03 - ion-ion interaction : 0.149551E+01 0.138474E-01 - structure factors : 0.123502E+00 0.114353E-02 - phase factors : 0.572205E-04 0.529819E-06 - masking and packing : 0.534518E+00 0.494924E-02 - queue fft : 0.502711E+01 0.465473E-01 - queue fft (serial) : 0.275746E+01 0.255321E-01 - queue fft (message passing): 0.187216E+01 0.173348E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:14 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.279 > - a2=< -0.032 10.988 -0.009 > - a3=< -1.382 -0.084 10.007 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.102 - alpha= 90.497 beta= 95.447 gamma= 90.837 - omega= 733.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62543032 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:37:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087427736E+03 -0.11672E-03 0.23452E-01 - 20 -0.2087429728E+03 -0.18114E-05 0.60763E-05 - 30 -0.2087429768E+03 -0.49508E-07 0.11512E-06 - 40 -0.2087429770E+03 -0.14201E-08 0.26248E-08 - 50 -0.2087429770E+03 -0.87762E-09 0.49680E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087429770E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2219545975E+02 ( 0.46241E+00/electron) - hartree energy : 0.4845956987E+02 ( 0.10096E+01/electron) - exc-corr energy : -0.5252875084E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.1978819987E+03 ( -0.94230E+01/ion) - - kinetic (planewave) : 0.1480104307E+03 ( 0.30836E+01/electron) - V_local (planewave) : -0.1508382407E+03 ( -0.31425E+01/electron) - V_nl (planewave) : -0.3963987343E+01 ( -0.82583E-01/electron) - V_Coul (planewave) : 0.9691913974E+02 ( 0.20191E+01/electron) - V_xc. (planewave) : -0.6793188266E+02 ( -0.14152E+01/electron) - Virial Coefficient : -0.8500412461E+00 - - orbital energies: - 0.6471796E+00 ( 17.611eV) - 0.5815518E+00 ( 15.825eV) - 0.5797576E+00 ( 15.776eV) - 0.5678626E+00 ( 15.452eV) - 0.5513933E+00 ( 15.004eV) - 0.5321465E+00 ( 14.481eV) - 0.5202395E+00 ( 14.157eV) - 0.5117550E+00 ( 13.926eV) - 0.4999917E+00 ( 13.606eV) - 0.4871961E+00 ( 13.257eV) - 0.4739208E+00 ( 12.896eV) - 0.4725016E+00 ( 12.858eV) - 0.4530609E+00 ( 12.329eV) - 0.4367733E+00 ( 11.885eV) - 0.4269905E+00 ( 11.619eV) - 0.4178585E+00 ( 11.371eV) - 0.4024494E+00 ( 10.951eV) - 0.3908689E+00 ( 10.636eV) - 0.3871322E+00 ( 10.534eV) - 0.3709136E+00 ( 10.093eV) - 0.3648156E+00 ( 9.927eV) - 0.3370888E+00 ( 9.173eV) - 0.3226374E+00 ( 8.779eV) - 0.3134146E+00 ( 8.529eV) - 0.3008792E+00 ( 8.187eV) - 0.2914572E+00 ( 7.931eV) - 0.2895641E+00 ( 7.880eV) - 0.2664387E+00 ( 7.250eV) - 0.2516129E+00 ( 6.847eV) - 0.2297875E+00 ( 6.253eV) - 0.2018813E+00 ( 5.494eV) - 0.1813988E+00 ( 4.936eV) - 0.1762696E+00 ( 4.797eV) - 0.1431805E+00 ( 3.896eV) - 0.1364853E+00 ( 3.714eV) - 0.9313211E-01 ( 2.534eV) - -0.4656600E-01 ( -1.267eV) - -0.9868244E-01 ( -2.685eV) - -0.1467870E+00 ( -3.994eV) - -0.1485287E+00 ( -4.042eV) - -0.1639486E+00 ( -4.461eV) - -0.1692161E+00 ( -4.605eV) - -0.1808577E+00 ( -4.921eV) - -0.2303218E+00 ( -6.267eV) - -0.2639918E+00 ( -7.184eV) - -0.3104776E+00 ( -8.449eV) - -0.3272228E+00 ( -8.904eV) - -0.4272567E+00 ( -11.626eV) - - Total PSPW energy : -0.2087429770E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310893E+01 - main loop : 0.147730E+02 - epilogue : 0.366049E-01 - total : 0.179185E+02 - cputime/step: 0.155505E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117561E+00 0.123748E-02 - dot products : 0.283489E+01 0.298410E-01 - geodesic : 0.279863E+01 0.294593E-01 - ffm_dgemm : 0.531376E+00 0.559343E-02 - fmf_dgemm : 0.207146E+01 0.218048E-01 - m_diagonalize : 0.480943E-01 0.506256E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339279E+00 0.357135E-02 - local pseudopotentials : 0.587940E-03 0.618884E-05 - non-local pseudopotentials : 0.359825E+01 0.378764E-01 - hartree potentials : 0.133967E-01 0.141018E-03 - ion-ion interaction : 0.149367E+01 0.157229E-01 - structure factors : 0.118175E+00 0.124395E-02 - phase factors : 0.619888E-04 0.652514E-06 - masking and packing : 0.471247E+00 0.496049E-02 - queue fft : 0.444902E+01 0.468318E-01 - queue fft (serial) : 0.242257E+01 0.255007E-01 - queue fft (message passing): 0.168089E+01 0.176936E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:32 2011 <<< -warning: line search wanted E= -208.746366 found E= -208.736795 Backtracked to alpha= 0.08 - - -------- - Step 36 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.03151682 5.20326878 3.15539845 - 2 Si 14.0000 4.18935126 5.62311595 7.12193143 - 3 Si 14.0000 1.37189108 9.71411620 3.99348735 - 4 Si 14.0000 3.84897700 1.11226853 6.28384252 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.72719650 7.62837534 8.80098478 - 7 Mg 12.0000 4.49367158 3.19800939 1.47634510 - 8 O 8.0000 0.60801535 8.26370182 1.61926461 - 9 O 8.0000 4.61285273 2.56268292 8.65806527 - 10 O 8.0000 3.62514617 6.74068777 3.88449507 - 11 O 8.0000 1.59572191 4.08569696 6.39283480 - 12 O 8.0000 1.73419047 4.54824197 0.32381747 - 13 O 8.0000 3.48667761 6.27814276 9.95351241 - 14 O 8.0000 1.36749057 1.55684850 2.60253586 - 15 O 8.0000 3.85337751 9.26953623 7.67479401 - 16 O 8.0000 4.38735523 10.62338074 3.58812046 - 17 O 8.0000 0.83351285 0.20300399 6.68920942 - 18 O 8.0000 0.08278504 7.29551498 5.51767334 - 19 O 8.0000 5.13808304 3.53086975 4.75965654 - 20 H 1.0000 4.78733024 8.28970283 4.19733915 - 21 H 1.0000 0.43353784 2.53668190 6.07999072 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.279 > - a2=< -0.032 10.988 -0.009 > - a3=< -1.382 -0.084 10.007 > - a= 6.641 b= 10.988 c= 10.102 - alpha= 90.497 beta= 95.447 gamma= 90.837 - omega= 733.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:32 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.279 > - a2=< -0.032 10.988 -0.009 > - a3=< -1.382 -0.084 10.007 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.102 - alpha= 90.497 beta= 95.447 gamma= 90.837 - omega= 733.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62543032 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:37:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087429770E+03 -0.41808E-09 0.41286E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:37:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087429770E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2219545949E+02 ( 0.46241E+00/electron) - hartree energy : 0.4845956960E+02 ( 0.10096E+01/electron) - exc-corr energy : -0.5252875084E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.1978819987E+03 ( -0.94230E+01/ion) - - kinetic (planewave) : 0.1480104310E+03 ( 0.30836E+01/electron) - V_local (planewave) : -0.1508382405E+03 ( -0.31425E+01/electron) - V_nl (planewave) : -0.3963987562E+01 ( -0.82583E-01/electron) - V_Coul (planewave) : 0.9691913920E+02 ( 0.20191E+01/electron) - V_xc. (planewave) : -0.6793188266E+02 ( -0.14152E+01/electron) - Virial Coefficient : -0.8500412482E+00 - - orbital energies: - 0.6471796E+00 ( 17.611eV) - 0.5815518E+00 ( 15.825eV) - 0.5797576E+00 ( 15.776eV) - 0.5678626E+00 ( 15.452eV) - 0.5513933E+00 ( 15.004eV) - 0.5321465E+00 ( 14.481eV) - 0.5202395E+00 ( 14.157eV) - 0.5117550E+00 ( 13.926eV) - 0.4999916E+00 ( 13.606eV) - 0.4871961E+00 ( 13.257eV) - 0.4739208E+00 ( 12.896eV) - 0.4725016E+00 ( 12.858eV) - 0.4530609E+00 ( 12.329eV) - 0.4367733E+00 ( 11.885eV) - 0.4269905E+00 ( 11.619eV) - 0.4178584E+00 ( 11.371eV) - 0.4024494E+00 ( 10.951eV) - 0.3908689E+00 ( 10.636eV) - 0.3871322E+00 ( 10.534eV) - 0.3709136E+00 ( 10.093eV) - 0.3648156E+00 ( 9.927eV) - 0.3370888E+00 ( 9.173eV) - 0.3226374E+00 ( 8.779eV) - 0.3134146E+00 ( 8.529eV) - 0.3008792E+00 ( 8.187eV) - 0.2914572E+00 ( 7.931eV) - 0.2895641E+00 ( 7.880eV) - 0.2664387E+00 ( 7.250eV) - 0.2516129E+00 ( 6.847eV) - 0.2297875E+00 ( 6.253eV) - 0.2018813E+00 ( 5.494eV) - 0.1813988E+00 ( 4.936eV) - 0.1762696E+00 ( 4.797eV) - 0.1431805E+00 ( 3.896eV) - 0.1364853E+00 ( 3.714eV) - 0.9313209E-01 ( 2.534eV) - -0.4656600E-01 ( -1.267eV) - -0.9868245E-01 ( -2.685eV) - -0.1467870E+00 ( -3.994eV) - -0.1485287E+00 ( -4.042eV) - -0.1639486E+00 ( -4.461eV) - -0.1692161E+00 ( -4.605eV) - -0.1808577E+00 ( -4.921eV) - -0.2303217E+00 ( -6.267eV) - -0.2639918E+00 ( -7.184eV) - -0.3104776E+00 ( -8.449eV) - -0.3272228E+00 ( -8.904eV) - -0.4272567E+00 ( -11.626eV) - - Total PSPW energy : -0.2087429770E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00773 0.00485 -0.00052 ) - 2 Si ( -0.00773 -0.00485 0.00052 ) - 3 Si ( -0.01230 -0.00079 0.02677 ) - 4 Si ( 0.01230 0.00079 -0.02677 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01968 0.01935 -0.00387 ) - 7 Mg ( -0.01968 -0.01935 0.00387 ) - 8 O ( -0.01320 -0.00495 -0.00533 ) - 9 O ( 0.01320 0.00495 0.00533 ) - 10 O ( -0.00499 0.00027 0.01309 ) - 11 O ( 0.00499 -0.00027 -0.01309 ) - 12 O ( 0.00130 -0.01514 0.00714 ) - 13 O ( -0.00130 0.01514 -0.00714 ) - 14 O ( -0.00036 -0.00336 0.00057 ) - 15 O ( 0.00036 0.00336 -0.00057 ) - 16 O ( 0.00643 -0.02674 -0.00338 ) - 17 O ( -0.00643 0.02674 0.00338 ) - 18 O ( -0.00330 0.00685 0.02435 ) - 19 O ( 0.00330 -0.00685 -0.02435 ) - 20 H ( -0.00562 -0.00078 -0.02535 ) - 21 H ( 0.00562 0.00078 0.02535 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.952853E-01 - |F|/nion = 0.453739E-02 - max|Fatom|= 0.294691E-01 ( 1.515eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00222 0.01509 -0.07034 ) - ( 0.01466 0.01020 -0.05396 ) - ( -0.09016 -0.04882 0.07729 ) - =================================================== - |S| = 0.15779E+00 - pressure = 0.299E-01 au - = 0.880E+01 Mbar - = 0.880E+03 GPa - = 0.868E+07 atm - - - dE/da = -0.00175 - dE/db = 0.01019 - dE/dc = 0.08663 - dE/dalpha = 0.54537 - dE/dbeta = 0.59879 - dE/dgamma = -0.09158 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225981E+00 - main loop : 0.568139E+01 - epilogue : 0.411711E-01 - total : 0.594854E+01 - cputime/step: 0.142035E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347190E-01 0.867975E-02 - dot products : 0.335665E+00 0.839162E-01 - geodesic : 0.459042E-01 0.114760E-01 - ffm_dgemm : 0.153272E-01 0.383180E-02 - fmf_dgemm : 0.425243E-01 0.106311E-01 - m_diagonalize : 0.250506E-02 0.626266E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143631E-01 0.359076E-02 - local pseudopotentials : 0.544429E-02 0.136107E-02 - non-local pseudopotentials : 0.555116E+00 0.138779E+00 - hartree potentials : 0.564098E-03 0.141025E-03 - ion-ion interaction : 0.125552E+01 0.313879E+00 - structure factors : 0.333862E-01 0.834656E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.507405E-01 0.126851E-01 - queue fft : 0.192724E+00 0.481810E-01 - queue fft (serial) : 0.103211E+00 0.258027E-01 - queue fft (message passing): 0.750313E-01 0.187578E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:37:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -208.74297696 -2.9D-04 0.29402 0.11262 0.00054 0.00179 2818.1 +@ 35 -208.73823321 1.2D-03 0.23906 0.09442 0.00012 0.00053 2871.0 ok ok - Restricting overall step due to large component. alpha= 0.84 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:37:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979127729353 48.00000000000000 2.0872270647487312E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.292 > - a2=< -0.033 10.982 -0.002 > - a3=< -1.373 -0.076 9.986 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.028 0.000 0.625 > - lattice: a= 6.641 b= 10.982 c= 10.080 - alpha= 90.422 beta= 95.299 gamma= 90.857 - omega= 731.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62604009 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:37:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086679318E+03 -0.63780E-02 0.12745E+01 - - 10 steepest descent iterations performed - 20 -0.2086786620E+03 -0.67901E-04 0.30186E-03 - 30 -0.2086788388E+03 -0.20214E-05 0.76397E-05 - 40 -0.2086788449E+03 -0.73123E-07 0.21199E-06 - 50 -0.2086788451E+03 -0.26581E-08 0.46951E-08 - 60 -0.2086788451E+03 -0.99807E-09 0.65055E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2086788451E+03 ( -0.99371E+01/ion) - total orbital energy: 0.2239493868E+02 ( 0.46656E+00/electron) - hartree energy : 0.4983638440E+02 ( 0.10383E+01/electron) - exc-corr energy : -0.5257678646E+02 ( -0.10953E+01/electron) - ion-ion energy : -0.1966616469E+03 ( -0.93648E+01/ion) - - kinetic (planewave) : 0.1482741845E+03 ( 0.30890E+01/electron) - V_local (planewave) : -0.1534902036E+03 ( -0.31977E+01/electron) - V_nl (planewave) : -0.4060777079E+01 ( -0.84600E-01/electron) - V_Coul (planewave) : 0.9967276880E+02 ( 0.20765E+01/electron) - V_xc. (planewave) : -0.6800103398E+02 ( -0.14167E+01/electron) - Virial Coefficient : -0.8489626582E+00 - - orbital energies: - 0.6522659E+00 ( 17.749eV) - 0.5913596E+00 ( 16.092eV) - 0.5864892E+00 ( 15.959eV) - 0.5724502E+00 ( 15.577eV) - 0.5479648E+00 ( 14.911eV) - 0.5356121E+00 ( 14.575eV) - 0.5250113E+00 ( 14.286eV) - 0.5206290E+00 ( 14.167eV) - 0.5080866E+00 ( 13.826eV) - 0.4924290E+00 ( 13.400eV) - 0.4802007E+00 ( 13.067eV) - 0.4790437E+00 ( 13.036eV) - 0.4604636E+00 ( 12.530eV) - 0.4415017E+00 ( 12.014eV) - 0.4358830E+00 ( 11.861eV) - 0.4163645E+00 ( 11.330eV) - 0.4076167E+00 ( 11.092eV) - 0.3940053E+00 ( 10.722eV) - 0.3899655E+00 ( 10.612eV) - 0.3765138E+00 ( 10.246eV) - 0.3598049E+00 ( 9.791eV) - 0.3384198E+00 ( 9.209eV) - 0.3206535E+00 ( 8.725eV) - 0.3181433E+00 ( 8.657eV) - 0.3075902E+00 ( 8.370eV) - 0.2933582E+00 ( 7.983eV) - 0.2929414E+00 ( 7.971eV) - 0.2584411E+00 ( 7.033eV) - 0.2502724E+00 ( 6.810eV) - 0.2281789E+00 ( 6.209eV) - 0.2034457E+00 ( 5.536eV) - 0.1757903E+00 ( 4.784eV) - 0.1689093E+00 ( 4.596eV) - 0.1463191E+00 ( 3.982eV) - 0.1406520E+00 ( 3.827eV) - 0.8840919E-01 ( 2.406eV) - -0.4510044E-01 ( -1.227eV) - -0.9498638E-01 ( -2.585eV) - -0.1362243E+00 ( -3.707eV) - -0.1409919E+00 ( -3.837eV) - -0.1688362E+00 ( -4.594eV) - -0.1711283E+00 ( -4.657eV) - -0.1850384E+00 ( -5.035eV) - -0.2292252E+00 ( -6.238eV) - -0.2510910E+00 ( -6.833eV) - -0.3063022E+00 ( -8.335eV) - -0.3460851E+00 ( -9.418eV) - -0.4327069E+00 ( -11.775eV) - - Total PSPW energy : -0.2086788451E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317331E+01 - main loop : 0.198325E+02 - epilogue : 0.396340E-01 - total : 0.230454E+02 - cputime/step: 0.152558E+00 ( 130 evalulations, 53 linesearches) - - -Time spent doing total step - FFTs : 0.159619E+00 0.122784E-02 - dot products : 0.389390E+01 0.299531E-01 - geodesic : 0.357436E+01 0.274951E-01 - ffm_dgemm : 0.813020E+00 0.625400E-02 - fmf_dgemm : 0.278504E+01 0.214234E-01 - m_diagonalize : 0.619535E-01 0.476566E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.464431E+00 0.357255E-02 - local pseudopotentials : 0.664949E-03 0.511500E-05 - non-local pseudopotentials : 0.493989E+01 0.379991E-01 - hartree potentials : 0.171852E-01 0.132194E-03 - ion-ion interaction : 0.179730E+01 0.138254E-01 - structure factors : 0.151966E+00 0.116897E-02 - phase factors : 0.548363E-04 0.421817E-06 - masking and packing : 0.641861E+00 0.493740E-02 - queue fft : 0.610653E+01 0.469733E-01 - queue fft (serial) : 0.333079E+01 0.256215E-01 - queue fft (message passing): 0.230365E+01 0.177204E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:01 2011 <<< - Line search: - step= 0.84 grad=-4.5D-02 hess= 1.4D-01 energy= -208.678845 mode=bracket - new step= 0.16 predicted energy= -208.746497 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.282 > - a2=< -0.032 10.987 -0.007 > - a3=< -1.380 -0.082 10.003 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.027 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.098 - alpha= 90.483 beta= 95.419 gamma= 90.841 - omega= 733.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62554351 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087329161E+03 -0.41993E-02 0.84968E+00 - - 10 steepest descent iterations performed - 20 -0.2087399749E+03 -0.44256E-04 0.20895E-03 - 30 -0.2087400947E+03 -0.12285E-05 0.54462E-05 - 40 -0.2087400981E+03 -0.39865E-07 0.10100E-06 - 50 -0.2087400982E+03 -0.16793E-08 0.27117E-08 - 60 -0.2087400982E+03 -0.94064E-09 0.24479E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087400982E+03 ( -0.99400E+01/ion) - total orbital energy: 0.2222569365E+02 ( 0.46304E+00/electron) - hartree energy : 0.4862718532E+02 ( 0.10131E+01/electron) - exc-corr energy : -0.5253606990E+02 ( -0.10945E+01/electron) - ion-ion energy : -0.1977452080E+03 ( -0.94164E+01/ion) - - kinetic (planewave) : 0.1480389912E+03 ( 0.30841E+01/electron) - V_local (planewave) : -0.1511411376E+03 ( -0.31488E+01/electron) - V_nl (planewave) : -0.3983859356E+01 ( -0.82997E-01/electron) - V_Coul (planewave) : 0.9725437065E+02 ( 0.20261E+01/electron) - V_xc. (planewave) : -0.6794267128E+02 ( -0.14155E+01/electron) - Virial Coefficient : -0.8498659477E+00 - - orbital energies: - 0.6475107E+00 ( 17.620eV) - 0.5814257E+00 ( 15.822eV) - 0.5810037E+00 ( 15.810eV) - 0.5689232E+00 ( 15.481eV) - 0.5512140E+00 ( 14.999eV) - 0.5325413E+00 ( 14.491eV) - 0.5212886E+00 ( 14.185eV) - 0.5131042E+00 ( 13.962eV) - 0.5007834E+00 ( 13.627eV) - 0.4875099E+00 ( 13.266eV) - 0.4749741E+00 ( 12.925eV) - 0.4734326E+00 ( 12.883eV) - 0.4546776E+00 ( 12.373eV) - 0.4348940E+00 ( 11.834eV) - 0.4287665E+00 ( 11.667eV) - 0.4193656E+00 ( 11.412eV) - 0.4035942E+00 ( 10.982eV) - 0.3916183E+00 ( 10.657eV) - 0.3883361E+00 ( 10.567eV) - 0.3716624E+00 ( 10.114eV) - 0.3637062E+00 ( 9.897eV) - 0.3369537E+00 ( 9.169eV) - 0.3219872E+00 ( 8.762eV) - 0.3144745E+00 ( 8.557eV) - 0.2997850E+00 ( 8.158eV) - 0.2924689E+00 ( 7.959eV) - 0.2920680E+00 ( 7.948eV) - 0.2653051E+00 ( 7.219eV) - 0.2511857E+00 ( 6.835eV) - 0.2298302E+00 ( 6.254eV) - 0.2020968E+00 ( 5.499eV) - 0.1790478E+00 ( 4.872eV) - 0.1759602E+00 ( 4.788eV) - 0.1435407E+00 ( 3.906eV) - 0.1370173E+00 ( 3.728eV) - 0.9195622E-01 ( 2.502eV) - -0.4654736E-01 ( -1.267eV) - -0.9771696E-01 ( -2.659eV) - -0.1446393E+00 ( -3.936eV) - -0.1477345E+00 ( -4.020eV) - -0.1641231E+00 ( -4.466eV) - -0.1698591E+00 ( -4.622eV) - -0.1813823E+00 ( -4.936eV) - -0.2299451E+00 ( -6.257eV) - -0.2614798E+00 ( -7.115eV) - -0.3097565E+00 ( -8.429eV) - -0.3300210E+00 ( -8.980eV) - -0.4279575E+00 ( -11.645eV) - - Total PSPW energy : -0.2087400982E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310862E+01 - main loop : 0.193251E+02 - epilogue : 0.404851E-01 - total : 0.224742E+02 - cputime/step: 0.152166E+00 ( 127 evalulations, 52 linesearches) - - -Time spent doing total step - FFTs : 0.156815E+00 0.123476E-02 - dot products : 0.379440E+01 0.298772E-01 - geodesic : 0.342365E+01 0.269579E-01 - ffm_dgemm : 0.803432E+00 0.632624E-02 - fmf_dgemm : 0.266066E+01 0.209501E-01 - m_diagonalize : 0.606668E-01 0.477691E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.454282E+00 0.357702E-02 - local pseudopotentials : 0.762939E-03 0.600740E-05 - non-local pseudopotentials : 0.473467E+01 0.372809E-01 - hartree potentials : 0.169551E-01 0.133505E-03 - ion-ion interaction : 0.179083E+01 0.141010E-01 - structure factors : 0.149547E+00 0.117753E-02 - phase factors : 0.629425E-04 0.495610E-06 - masking and packing : 0.629807E+00 0.495911E-02 - queue fft : 0.599257E+01 0.471856E-01 - queue fft (serial) : 0.325683E+01 0.256444E-01 - queue fft (message passing): 0.226615E+01 0.178437E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:23 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.280 > - a2=< -0.032 10.988 -0.008 > - a3=< -1.381 -0.083 10.006 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.101 - alpha= 90.494 beta= 95.440 gamma= 90.838 - omega= 733.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62545861 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087349184E+03 -0.11929E-03 0.27150E-01 - 20 -0.2087351167E+03 -0.18035E-05 0.59075E-05 - 30 -0.2087351208E+03 -0.53484E-07 0.13355E-06 - 40 -0.2087351210E+03 -0.16804E-08 0.31025E-08 - 50 -0.2087351210E+03 -0.89332E-09 0.18351E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087351210E+03 ( -0.99398E+01/ion) - total orbital energy: 0.2220342732E+02 ( 0.46257E+00/electron) - hartree energy : 0.4849050463E+02 ( 0.10102E+01/electron) - exc-corr energy : -0.5252882446E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.1978514722E+03 ( -0.94215E+01/ion) - - kinetic (planewave) : 0.1479971306E+03 ( 0.30833E+01/electron) - V_local (planewave) : -0.1508847214E+03 ( -0.31434E+01/electron) - V_nl (planewave) : -0.3957738103E+01 ( -0.82453E-01/electron) - V_Coul (planewave) : 0.9698100927E+02 ( 0.20204E+01/electron) - V_xc. (planewave) : -0.6793225297E+02 ( -0.14153E+01/electron) - Virial Coefficient : -0.8499739337E+00 - - orbital energies: - 0.6471239E+00 ( 17.609eV) - 0.5814253E+00 ( 15.822eV) - 0.5799896E+00 ( 15.782eV) - 0.5681398E+00 ( 15.460eV) - 0.5513349E+00 ( 15.003eV) - 0.5322430E+00 ( 14.483eV) - 0.5208456E+00 ( 14.173eV) - 0.5121282E+00 ( 13.936eV) - 0.5002108E+00 ( 13.612eV) - 0.4873713E+00 ( 13.262eV) - 0.4741812E+00 ( 12.903eV) - 0.4728914E+00 ( 12.868eV) - 0.4535577E+00 ( 12.342eV) - 0.4363047E+00 ( 11.873eV) - 0.4275091E+00 ( 11.633eV) - 0.4183099E+00 ( 11.383eV) - 0.4029132E+00 ( 10.964eV) - 0.3909951E+00 ( 10.640eV) - 0.3875686E+00 ( 10.546eV) - 0.3711299E+00 ( 10.099eV) - 0.3646445E+00 ( 9.923eV) - 0.3369843E+00 ( 9.170eV) - 0.3224770E+00 ( 8.775eV) - 0.3136501E+00 ( 8.535eV) - 0.3006277E+00 ( 8.181eV) - 0.2916833E+00 ( 7.937eV) - 0.2902820E+00 ( 7.899eV) - 0.2661883E+00 ( 7.243eV) - 0.2515282E+00 ( 6.844eV) - 0.2298526E+00 ( 6.255eV) - 0.2019370E+00 ( 5.495eV) - 0.1808326E+00 ( 4.921eV) - 0.1761750E+00 ( 4.794eV) - 0.1432421E+00 ( 3.898eV) - 0.1365554E+00 ( 3.716eV) - 0.9277092E-01 ( 2.524eV) - -0.4661808E-01 ( -1.269eV) - -0.9850542E-01 ( -2.680eV) - -0.1463141E+00 ( -3.981eV) - -0.1484464E+00 ( -4.039eV) - -0.1640062E+00 ( -4.463eV) - -0.1694686E+00 ( -4.612eV) - -0.1810506E+00 ( -4.927eV) - -0.2302717E+00 ( -6.266eV) - -0.2634117E+00 ( -7.168eV) - -0.3103664E+00 ( -8.446eV) - -0.3279562E+00 ( -8.924eV) - -0.4274752E+00 ( -11.632eV) - - Total PSPW energy : -0.2087351210E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310783E+01 - main loop : 0.148240E+02 - epilogue : 0.368650E-01 - total : 0.179687E+02 - cputime/step: 0.156042E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.120584E+00 0.126931E-02 - dot products : 0.277215E+01 0.291806E-01 - geodesic : 0.288551E+01 0.303738E-01 - ffm_dgemm : 0.555755E+00 0.585005E-02 - fmf_dgemm : 0.216638E+01 0.228040E-01 - m_diagonalize : 0.501063E-01 0.527435E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340833E+00 0.358772E-02 - local pseudopotentials : 0.748158E-03 0.787534E-05 - non-local pseudopotentials : 0.342124E+01 0.360130E-01 - hartree potentials : 0.131004E-01 0.137899E-03 - ion-ion interaction : 0.149886E+01 0.157775E-01 - structure factors : 0.115040E+00 0.121095E-02 - phase factors : 0.576973E-04 0.607340E-06 - masking and packing : 0.509037E+00 0.535828E-02 - queue fft : 0.457647E+01 0.481734E-01 - queue fft (serial) : 0.245908E+01 0.258851E-01 - queue fft (message passing): 0.176493E+01 0.185782E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:41 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.279 > - a2=< -0.032 10.988 -0.009 > - a3=< -1.382 -0.084 10.008 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.103 - alpha= 90.501 beta= 95.454 gamma= 90.836 - omega= 733.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62540203 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:38:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087411018E+03 -0.57984E-04 0.12296E-01 - 20 -0.2087411995E+03 -0.88835E-06 0.29641E-05 - 30 -0.2087412016E+03 -0.26715E-07 0.67290E-07 - 40 -0.2087412016E+03 -0.69647E-09 0.15176E-08 - 50 -0.2087412016E+03 -0.62724E-09 0.30196E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:38:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087412016E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2218850472E+02 ( 0.46226E+00/electron) - hartree energy : 0.4842187163E+02 ( 0.10088E+01/electron) - exc-corr energy : -0.5252694561E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.1979101022E+03 ( -0.94243E+01/ion) - - kinetic (planewave) : 0.1479999560E+03 ( 0.30833E+01/electron) - V_local (planewave) : -0.1507700107E+03 ( -0.31410E+01/electron) - V_nl (planewave) : -0.3955970816E+01 ( -0.82416E-01/electron) - V_Coul (planewave) : 0.9684374325E+02 ( 0.20176E+01/electron) - V_xc. (planewave) : -0.6792921307E+02 ( -0.14152E+01/electron) - Virial Coefficient : -0.8500776263E+00 - - orbital energies: - 0.6470821E+00 ( 17.608eV) - 0.5816334E+00 ( 15.827eV) - 0.5794536E+00 ( 15.768eV) - 0.5675816E+00 ( 15.445eV) - 0.5513834E+00 ( 15.004eV) - 0.5320895E+00 ( 14.479eV) - 0.5201012E+00 ( 14.153eV) - 0.5114605E+00 ( 13.918eV) - 0.4998786E+00 ( 13.602eV) - 0.4871586E+00 ( 13.256eV) - 0.4736821E+00 ( 12.890eV) - 0.4723394E+00 ( 12.853eV) - 0.4526770E+00 ( 12.318eV) - 0.4372854E+00 ( 11.899eV) - 0.4266353E+00 ( 11.609eV) - 0.4174667E+00 ( 11.360eV) - 0.4022910E+00 ( 10.947eV) - 0.3906314E+00 ( 10.630eV) - 0.3867380E+00 ( 10.524eV) - 0.3707192E+00 ( 10.088eV) - 0.3651458E+00 ( 9.936eV) - 0.3371269E+00 ( 9.174eV) - 0.3227756E+00 ( 8.783eV) - 0.3131430E+00 ( 8.521eV) - 0.3011752E+00 ( 8.195eV) - 0.2913006E+00 ( 7.927eV) - 0.2888492E+00 ( 7.860eV) - 0.2666973E+00 ( 7.257eV) - 0.2517369E+00 ( 6.850eV) - 0.2297769E+00 ( 6.253eV) - 0.2018225E+00 ( 5.492eV) - 0.1819720E+00 ( 4.952eV) - 0.1763975E+00 ( 4.800eV) - 0.1430954E+00 ( 3.894eV) - 0.1363284E+00 ( 3.710eV) - 0.9340211E-01 ( 2.542eV) - -0.4657268E-01 ( -1.267eV) - -0.9894423E-01 ( -2.692eV) - -0.1473560E+00 ( -4.010eV) - -0.1486946E+00 ( -4.046eV) - -0.1640032E+00 ( -4.463eV) - -0.1690684E+00 ( -4.601eV) - -0.1807515E+00 ( -4.919eV) - -0.2304528E+00 ( -6.271eV) - -0.2645923E+00 ( -7.200eV) - -0.3106313E+00 ( -8.453eV) - -0.3265986E+00 ( -8.887eV) - -0.4271153E+00 ( -11.622eV) - - Total PSPW energy : -0.2087412016E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310773E+01 - main loop : 0.146015E+02 - epilogue : 0.362990E-01 - total : 0.177456E+02 - cputime/step: 0.157006E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115721E+00 0.124431E-02 - dot products : 0.281299E+01 0.302472E-01 - geodesic : 0.280032E+01 0.301110E-01 - ffm_dgemm : 0.535817E+00 0.576147E-02 - fmf_dgemm : 0.206407E+01 0.221943E-01 - m_diagonalize : 0.488229E-01 0.524977E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332702E+00 0.357744E-02 - local pseudopotentials : 0.572920E-03 0.616043E-05 - non-local pseudopotentials : 0.354282E+01 0.380948E-01 - hartree potentials : 0.131044E-01 0.140908E-03 - ion-ion interaction : 0.149426E+01 0.160673E-01 - structure factors : 0.117623E+00 0.126477E-02 - phase factors : 0.629425E-04 0.676801E-06 - masking and packing : 0.468413E+00 0.503670E-02 - queue fft : 0.436654E+01 0.469520E-01 - queue fft (serial) : 0.237242E+01 0.255099E-01 - queue fft (message passing): 0.165366E+01 0.177813E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:38:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:38:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991766016477 48.00000000000001 8.2339835230982317E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.280 > - a2=< -0.032 10.988 -0.008 > - a3=< -1.381 -0.083 10.006 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.101 - alpha= 90.494 beta= 95.440 gamma= 90.838 - omega= 733.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62545861 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087353618E+03 -0.47170E-04 0.10828E-01 - 20 -0.2087354399E+03 -0.67549E-06 0.23232E-05 - 30 -0.2087354414E+03 -0.19487E-07 0.46084E-07 - 40 -0.2087354414E+03 -0.68664E-09 0.12348E-08 - 50 -0.2087354414E+03 -0.49324E-09 0.22562E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087354414E+03 ( -0.99398E+01/ion) - total orbital energy: 0.2220037721E+02 ( 0.46251E+00/electron) - hartree energy : 0.4848875234E+02 ( 0.10102E+01/electron) - exc-corr energy : -0.5252961599E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.1978506904E+03 ( -0.94215E+01/ion) - - kinetic (planewave) : 0.1480006016E+03 ( 0.30833E+01/electron) - V_local (planewave) : -0.1508865598E+03 ( -0.31435E+01/electron) - V_nl (planewave) : -0.3957929129E+01 ( -0.82457E-01/electron) - V_Coul (planewave) : 0.9697750469E+02 ( 0.20204E+01/electron) - V_xc. (planewave) : -0.6793324013E+02 ( -0.14153E+01/electron) - Virial Coefficient : -0.8499980611E+00 - - orbital energies: - 0.6468114E+00 ( 17.601eV) - 0.5813158E+00 ( 15.819eV) - 0.5797646E+00 ( 15.776eV) - 0.5677928E+00 ( 15.451eV) - 0.5514372E+00 ( 15.005eV) - 0.5322065E+00 ( 14.482eV) - 0.5206182E+00 ( 14.167eV) - 0.5120172E+00 ( 13.933eV) - 0.5002318E+00 ( 13.612eV) - 0.4871660E+00 ( 13.257eV) - 0.4740899E+00 ( 12.901eV) - 0.4729718E+00 ( 12.870eV) - 0.4536373E+00 ( 12.344eV) - 0.4365391E+00 ( 11.879eV) - 0.4274012E+00 ( 11.630eV) - 0.4182913E+00 ( 11.382eV) - 0.4030106E+00 ( 10.967eV) - 0.3910052E+00 ( 10.640eV) - 0.3875505E+00 ( 10.546eV) - 0.3711615E+00 ( 10.100eV) - 0.3646758E+00 ( 9.923eV) - 0.3370483E+00 ( 9.172eV) - 0.3225962E+00 ( 8.778eV) - 0.3136340E+00 ( 8.534eV) - 0.3006735E+00 ( 8.182eV) - 0.2916821E+00 ( 7.937eV) - 0.2902621E+00 ( 7.898eV) - 0.2661874E+00 ( 7.243eV) - 0.2514767E+00 ( 6.843eV) - 0.2298081E+00 ( 6.253eV) - 0.2019706E+00 ( 5.496eV) - 0.1808856E+00 ( 4.922eV) - 0.1761632E+00 ( 4.794eV) - 0.1432294E+00 ( 3.898eV) - 0.1365424E+00 ( 3.716eV) - 0.9269775E-01 ( 2.522eV) - -0.4699698E-01 ( -1.279eV) - -0.9851972E-01 ( -2.681eV) - -0.1464577E+00 ( -3.985eV) - -0.1485294E+00 ( -4.042eV) - -0.1640991E+00 ( -4.465eV) - -0.1693455E+00 ( -4.608eV) - -0.1809449E+00 ( -4.924eV) - -0.2302594E+00 ( -6.266eV) - -0.2634249E+00 ( -7.168eV) - -0.3103048E+00 ( -8.444eV) - -0.3279992E+00 ( -8.925eV) - -0.4274829E+00 ( -11.632eV) - - Total PSPW energy : -0.2087354414E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311872E+01 - main loop : 0.145929E+02 - epilogue : 0.372829E-01 - total : 0.177489E+02 - cputime/step: 0.155244E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117305E+00 0.124792E-02 - dot products : 0.276252E+01 0.293885E-01 - geodesic : 0.266448E+01 0.283456E-01 - ffm_dgemm : 0.527509E+00 0.561180E-02 - fmf_dgemm : 0.208900E+01 0.222234E-01 - m_diagonalize : 0.481324E-01 0.512047E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336034E+00 0.357483E-02 - local pseudopotentials : 0.715971E-03 0.761671E-05 - non-local pseudopotentials : 0.355868E+01 0.378583E-01 - hartree potentials : 0.134282E-01 0.142853E-03 - ion-ion interaction : 0.149712E+01 0.159268E-01 - structure factors : 0.117789E+00 0.125307E-02 - phase factors : 0.600815E-04 0.639165E-06 - masking and packing : 0.472440E+00 0.502595E-02 - queue fft : 0.444150E+01 0.472500E-01 - queue fft (serial) : 0.241193E+01 0.256589E-01 - queue fft (message passing): 0.168206E+01 0.178942E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:17 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.280 > - a2=< -0.032 10.988 -0.008 > - a3=< -1.381 -0.083 10.006 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.101 - alpha= 90.494 beta= 95.440 gamma= 90.838 - omega= 733.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62545861 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087360007E+03 -0.36542E-05 0.86321E-03 - 20 -0.2087360078E+03 -0.90992E-07 0.21942E-06 - 30 -0.2087360080E+03 -0.19938E-08 0.75866E-08 - 40 -0.2087360080E+03 -0.76820E-09 0.21323E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087360080E+03 ( -0.99398E+01/ion) - total orbital energy: 0.2219428304E+02 ( 0.46238E+00/electron) - hartree energy : 0.4848564533E+02 ( 0.10101E+01/electron) - exc-corr energy : -0.5253122156E+02 ( -0.10944E+01/electron) - ion-ion energy : -0.1978486677E+03 ( -0.94214E+01/ion) - - kinetic (planewave) : 0.1480077235E+03 ( 0.30835E+01/electron) - V_local (planewave) : -0.1508911918E+03 ( -0.31436E+01/electron) - V_nl (planewave) : -0.3958295806E+01 ( -0.82464E-01/electron) - V_Coul (planewave) : 0.9697129066E+02 ( 0.20202E+01/electron) - V_xc. (planewave) : -0.6793524355E+02 ( -0.14153E+01/electron) - Virial Coefficient : -0.8500464536E+00 - - orbital energies: - 0.6461904E+00 ( 17.584eV) - 0.5811001E+00 ( 15.813eV) - 0.5793365E+00 ( 15.765eV) - 0.5670780E+00 ( 15.431eV) - 0.5516473E+00 ( 15.011eV) - 0.5321333E+00 ( 14.480eV) - 0.5201648E+00 ( 14.155eV) - 0.5117976E+00 ( 13.927eV) - 0.5002751E+00 ( 13.613eV) - 0.4867598E+00 ( 13.246eV) - 0.4739062E+00 ( 12.896eV) - 0.4731344E+00 ( 12.875eV) - 0.4537988E+00 ( 12.349eV) - 0.4370084E+00 ( 11.892eV) - 0.4271838E+00 ( 11.624eV) - 0.4182545E+00 ( 11.381eV) - 0.4032024E+00 ( 10.972eV) - 0.3910210E+00 ( 10.640eV) - 0.3875134E+00 ( 10.545eV) - 0.3712257E+00 ( 10.102eV) - 0.3647377E+00 ( 9.925eV) - 0.3371766E+00 ( 9.175eV) - 0.3228336E+00 ( 8.785eV) - 0.3136021E+00 ( 8.534eV) - 0.3007705E+00 ( 8.184eV) - 0.2916769E+00 ( 7.937eV) - 0.2902170E+00 ( 7.897eV) - 0.2661857E+00 ( 7.243eV) - 0.2513711E+00 ( 6.840eV) - 0.2297194E+00 ( 6.251eV) - 0.2020403E+00 ( 5.498eV) - 0.1809914E+00 ( 4.925eV) - 0.1761402E+00 ( 4.793eV) - 0.1432033E+00 ( 3.897eV) - 0.1365124E+00 ( 3.715eV) - 0.9255152E-01 ( 2.518eV) - -0.4775046E-01 ( -1.299eV) - -0.9854722E-01 ( -2.682eV) - -0.1467474E+00 ( -3.993eV) - -0.1486961E+00 ( -4.046eV) - -0.1642835E+00 ( -4.470eV) - -0.1691009E+00 ( -4.602eV) - -0.1807346E+00 ( -4.918eV) - -0.2302393E+00 ( -6.265eV) - -0.2634511E+00 ( -7.169eV) - -0.3101818E+00 ( -8.441eV) - -0.3280874E+00 ( -8.928eV) - -0.4274998E+00 ( -11.633eV) - - Total PSPW energy : -0.2087360080E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222608E+00 - main loop : 0.114869E+02 - epilogue : 0.382898E-01 - total : 0.117477E+02 - cputime/step: 0.157354E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.921304E-01 0.126206E-02 - dot products : 0.217492E+01 0.297935E-01 - geodesic : 0.219147E+01 0.300202E-01 - ffm_dgemm : 0.415120E+00 0.568658E-02 - fmf_dgemm : 0.163670E+01 0.224205E-01 - m_diagonalize : 0.375323E-01 0.514142E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261298E+00 0.357943E-02 - local pseudopotentials : 0.566959E-03 0.776657E-05 - non-local pseudopotentials : 0.273042E+01 0.374030E-01 - hartree potentials : 0.103567E-01 0.141872E-03 - ion-ion interaction : 0.119563E+01 0.163785E-01 - structure factors : 0.921597E-01 0.126246E-02 - phase factors : 0.619888E-04 0.849162E-06 - masking and packing : 0.372487E+00 0.510256E-02 - queue fft : 0.346055E+01 0.474048E-01 - queue fft (serial) : 0.187490E+01 0.256835E-01 - queue fft (message passing): 0.131471E+01 0.180097E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:29 2011 <<< -warning: line search wanted E= -208.746497 found E= -208.740098 Giving up search, set alpha= 0.02 - - -------- - Step 37 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.03311897 5.20463046 3.15410421 - 2 Si 14.0000 4.18791368 5.62176085 7.12318769 - 3 Si 14.0000 1.37052874 9.71277237 3.99682298 - 4 Si 14.0000 3.85050392 1.11361893 6.28046892 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.72641925 7.62739665 8.79908823 - 7 Mg 12.0000 4.49461340 3.19899466 1.47820367 - 8 O 8.0000 0.61078694 8.26321938 1.62036570 - 9 O 8.0000 4.61024572 2.56317193 8.65692620 - 10 O 8.0000 3.62630452 6.73970624 3.88344649 - 11 O 8.0000 1.59472814 4.08668507 6.39384541 - 12 O 8.0000 1.73203106 4.54631879 0.32032484 - 13 O 8.0000 3.48900159 6.28007252 9.95696706 - 14 O 8.0000 1.36846544 1.55305834 2.60446413 - 15 O 8.0000 3.85256721 9.27333296 7.67282776 - 16 O 8.0000 4.38912411 10.61630788 3.58763940 - 17 O 8.0000 0.83190854 0.21008343 6.68965249 - 18 O 8.0000 0.08010643 7.29474622 5.51770724 - 19 O 8.0000 5.14092622 3.53164509 4.75958465 - 20 H 1.0000 4.78616680 8.28957608 4.19243127 - 21 H 1.0000 0.43486586 2.53681523 6.08486062 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.279 > - a2=< -0.032 10.988 -0.008 > - a3=< -1.382 -0.084 10.006 > - a= 6.641 b= 10.988 c= 10.102 - alpha= 90.495 beta= 95.443 gamma= 90.837 - omega= 733.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.279 > - a2=< -0.032 10.988 -0.008 > - a3=< -1.382 -0.084 10.006 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.988 c= 10.102 - alpha= 90.495 beta= 95.443 gamma= 90.837 - omega= 733.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62544446 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087341792E+03 -0.61887E-05 0.14413E-02 - 20 -0.2087341909E+03 -0.13746E-06 0.37129E-06 - 30 -0.2087341912E+03 -0.33572E-08 0.10075E-07 - 40 -0.2087341912E+03 -0.69249E-09 0.84353E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:39:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087341912E+03 ( -0.99397E+01/ion) - total orbital energy: 0.2219986729E+02 ( 0.46250E+00/electron) - hartree energy : 0.4846996818E+02 ( 0.10098E+01/electron) - exc-corr energy : -0.5252777327E+02 ( -0.10943E+01/electron) - ion-ion energy : -0.1978670392E+03 ( -0.94222E+01/ion) - - kinetic (planewave) : 0.1479910108E+03 ( 0.30831E+01/electron) - V_local (planewave) : -0.1508468614E+03 ( -0.31426E+01/electron) - V_nl (planewave) : -0.3953496354E+01 ( -0.82365E-01/electron) - V_Coul (planewave) : 0.9693993636E+02 ( 0.20196E+01/electron) - V_xc. (planewave) : -0.6793072219E+02 ( -0.14152E+01/electron) - Virial Coefficient : -0.8499917855E+00 - - orbital energies: - 0.6470703E+00 ( 17.608eV) - 0.5814500E+00 ( 15.822eV) - 0.5798320E+00 ( 15.778eV) - 0.5680016E+00 ( 15.456eV) - 0.5513419E+00 ( 15.003eV) - 0.5322041E+00 ( 14.482eV) - 0.5207755E+00 ( 14.171eV) - 0.5119747E+00 ( 13.932eV) - 0.5001330E+00 ( 13.609eV) - 0.4873523E+00 ( 13.262eV) - 0.4740538E+00 ( 12.900eV) - 0.4728094E+00 ( 12.866eV) - 0.4533695E+00 ( 12.337eV) - 0.4365569E+00 ( 11.879eV) - 0.4273219E+00 ( 11.628eV) - 0.4181187E+00 ( 11.378eV) - 0.4028190E+00 ( 10.961eV) - 0.3908833E+00 ( 10.637eV) - 0.3874006E+00 ( 10.542eV) - 0.3710381E+00 ( 10.097eV) - 0.3648064E+00 ( 9.927eV) - 0.3369974E+00 ( 9.170eV) - 0.3225526E+00 ( 8.777eV) - 0.3135137E+00 ( 8.531eV) - 0.3007756E+00 ( 8.185eV) - 0.2916105E+00 ( 7.935eV) - 0.2899186E+00 ( 7.889eV) - 0.2663258E+00 ( 7.247eV) - 0.2515878E+00 ( 6.846eV) - 0.2298524E+00 ( 6.255eV) - 0.2019086E+00 ( 5.494eV) - 0.1811250E+00 ( 4.929eV) - 0.1762267E+00 ( 4.795eV) - 0.1431968E+00 ( 3.897eV) - 0.1364783E+00 ( 3.714eV) - 0.9290600E-01 ( 2.528eV) - -0.4662471E-01 ( -1.269eV) - -0.9863707E-01 ( -2.684eV) - -0.1465965E+00 ( -3.989eV) - -0.1485454E+00 ( -4.042eV) - -0.1640132E+00 ( -4.463eV) - -0.1693987E+00 ( -4.610eV) - -0.1809970E+00 ( -4.925eV) - -0.2303326E+00 ( -6.268eV) - -0.2637230E+00 ( -7.176eV) - -0.3104550E+00 ( -8.448eV) - -0.3276309E+00 ( -8.915eV) - -0.4274010E+00 ( -11.630eV) - - Total PSPW energy : -0.2087341912E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00753 0.00470 -0.00103 ) - 2 Si ( -0.00753 -0.00470 0.00103 ) - 3 Si ( -0.01135 -0.00132 0.02567 ) - 4 Si ( 0.01135 0.00132 -0.02567 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02029 0.01948 -0.00329 ) - 7 Mg ( -0.02029 -0.01948 0.00329 ) - 8 O ( -0.01529 -0.00326 -0.00219 ) - 9 O ( 0.01529 0.00326 0.00219 ) - 10 O ( -0.00371 -0.00219 0.01071 ) - 11 O ( 0.00371 0.00219 -0.01071 ) - 12 O ( -0.00125 -0.01287 0.01325 ) - 13 O ( 0.00125 0.01287 -0.01325 ) - 14 O ( -0.00211 -0.00202 0.00381 ) - 15 O ( 0.00211 0.00202 -0.00381 ) - 16 O ( 0.01144 -0.03136 -0.01306 ) - 17 O ( -0.01144 0.03136 0.01306 ) - 18 O ( -0.00759 0.01171 0.03357 ) - 19 O ( 0.00759 -0.01171 -0.03357 ) - 20 H ( -0.00634 -0.00050 -0.02416 ) - 21 H ( 0.00634 0.00050 0.02416 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.106306E+00 - |F|/nion = 0.506220E-02 - max|Fatom|= 0.363543E-01 ( 1.869eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00245 0.01550 -0.07187 ) - ( 0.01532 0.01011 -0.05415 ) - ( -0.09225 -0.04898 0.07827 ) - =================================================== - |S| = 0.16037E+00 - pressure = 0.303E-01 au - = 0.891E+01 Mbar - = 0.891E+03 GPa - = 0.879E+07 atm - - - dE/da = -0.00162 - dE/db = 0.01010 - dE/dc = 0.08781 - dE/dalpha = 0.54731 - dE/dbeta = 0.61274 - dE/dgamma = -0.09583 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311045E+01 - main loop : 0.165829E+02 - epilogue : 0.408950E-01 - total : 0.197342E+02 - cputime/step: 0.215362E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.124203E+00 0.161302E-02 - dot products : 0.243398E+01 0.316102E-01 - geodesic : 0.216699E+01 0.281427E-01 - ffm_dgemm : 0.437366E+00 0.568008E-02 - fmf_dgemm : 0.173433E+01 0.225238E-01 - m_diagonalize : 0.400059E-01 0.519557E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275463E+00 0.357745E-02 - local pseudopotentials : 0.449014E-02 0.583135E-04 - non-local pseudopotentials : 0.320598E+01 0.416360E-01 - hartree potentials : 0.109818E-01 0.142621E-03 - ion-ion interaction : 0.215480E+01 0.279845E-01 - structure factors : 0.111033E+00 0.144198E-02 - phase factors : 0.607967E-04 0.789568E-06 - masking and packing : 0.409521E+00 0.531846E-02 - queue fft : 0.364774E+01 0.473733E-01 - queue fft (serial) : 0.197602E+01 0.256625E-01 - queue fft (message passing): 0.138687E+01 0.180113E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:39:48 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 37 -208.73419116 8.8D-03 0.34543 0.12583 0.00025 0.00063 2948.6 - ok ok - - Forcing step in negative mode 1 eval=-1.1D+03 grad=-5.6D-01 step= 9.0D-03 - Restricting overall step due to large component. alpha= 0.66 - Restricting overall step due to uphill motion. alpha= 0.33 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:39:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.099 - alpha= 90.486 beta= 95.425 gamma= 90.840 - omega= 733.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62552065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:39:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087358201E+03 -0.16244E-02 0.35305E+00 - - 10 steepest descent iterations performed - 20 -0.2087385088E+03 -0.17003E-04 0.74634E-04 - 30 -0.2087385556E+03 -0.52266E-06 0.20510E-05 - 40 -0.2087385571E+03 -0.17308E-07 0.48989E-07 - 50 -0.2087385572E+03 -0.68188E-09 0.11297E-08 - 60 -0.2087385572E+03 -0.60204E-09 0.39431E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087385572E+03 ( -0.99399E+01/ion) - total orbital energy: 0.2224765894E+02 ( 0.46349E+00/electron) - hartree energy : 0.4906058684E+02 ( 0.10221E+01/electron) - exc-corr energy : -0.5254473824E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1973372892E+03 ( -0.93970E+01/ion) - - kinetic (planewave) : 0.1481076332E+03 ( 0.30856E+01/electron) - V_local (planewave) : -0.1519916216E+03 ( -0.31665E+01/electron) - V_nl (planewave) : -0.4033128162E+01 ( -0.84024E-01/electron) - V_Coul (planewave) : 0.9812117367E+02 ( 0.20442E+01/electron) - V_xc. (planewave) : -0.6795639820E+02 ( -0.14158E+01/electron) - Virial Coefficient : -0.8497872226E+00 - - orbital energies: - 0.6495532E+00 ( 17.675eV) - 0.5834745E+00 ( 15.877eV) - 0.5815060E+00 ( 15.824eV) - 0.5690807E+00 ( 15.486eV) - 0.5504195E+00 ( 14.978eV) - 0.5336164E+00 ( 14.521eV) - 0.5227568E+00 ( 14.225eV) - 0.5159542E+00 ( 14.040eV) - 0.5018835E+00 ( 13.657eV) - 0.4883844E+00 ( 13.290eV) - 0.4770385E+00 ( 12.981eV) - 0.4738744E+00 ( 12.895eV) - 0.4560217E+00 ( 12.409eV) - 0.4328932E+00 ( 11.780eV) - 0.4321956E+00 ( 11.761eV) - 0.4203487E+00 ( 11.438eV) - 0.4052256E+00 ( 11.027eV) - 0.3925953E+00 ( 10.683eV) - 0.3890296E+00 ( 10.586eV) - 0.3730013E+00 ( 10.150eV) - 0.3609269E+00 ( 9.821eV) - 0.3368316E+00 ( 9.166eV) - 0.3204615E+00 ( 8.720eV) - 0.3161959E+00 ( 8.604eV) - 0.2994306E+00 ( 8.148eV) - 0.2941769E+00 ( 8.005eV) - 0.2915699E+00 ( 7.934eV) - 0.2632541E+00 ( 7.164eV) - 0.2501750E+00 ( 6.808eV) - 0.2287445E+00 ( 6.225eV) - 0.2023188E+00 ( 5.505eV) - 0.1761372E+00 ( 4.793eV) - 0.1750544E+00 ( 4.764eV) - 0.1434604E+00 ( 3.904eV) - 0.1373680E+00 ( 3.738eV) - 0.8889331E-01 ( 2.419eV) - -0.4628444E-01 ( -1.259eV) - -0.9579966E-01 ( -2.607eV) - -0.1411767E+00 ( -3.842eV) - -0.1452536E+00 ( -3.953eV) - -0.1650423E+00 ( -4.491eV) - -0.1721552E+00 ( -4.685eV) - -0.1825773E+00 ( -4.968eV) - -0.2294579E+00 ( -6.244eV) - -0.2572385E+00 ( -7.000eV) - -0.3090047E+00 ( -8.409eV) - -0.3361034E+00 ( -9.146eV) - -0.4299290E+00 ( -11.699eV) - - Total PSPW energy : -0.2087385572E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313631E+01 - main loop : 0.189422E+02 - epilogue : 0.408599E-01 - total : 0.221194E+02 - cputime/step: 0.151538E+00 ( 125 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.155962E+00 0.124770E-02 - dot products : 0.364327E+01 0.291462E-01 - geodesic : 0.333389E+01 0.266711E-01 - ffm_dgemm : 0.801636E+00 0.641308E-02 - fmf_dgemm : 0.265304E+01 0.212243E-01 - m_diagonalize : 0.600424E-01 0.480339E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.447583E+00 0.358067E-02 - local pseudopotentials : 0.591993E-03 0.473595E-05 - non-local pseudopotentials : 0.455251E+01 0.364201E-01 - hartree potentials : 0.161171E-01 0.128937E-03 - ion-ion interaction : 0.179772E+01 0.143818E-01 - structure factors : 0.145835E+00 0.116668E-02 - phase factors : 0.660419E-04 0.528336E-06 - masking and packing : 0.643068E+00 0.514455E-02 - queue fft : 0.595303E+01 0.476242E-01 - queue fft (serial) : 0.321716E+01 0.257373E-01 - queue fft (message passing): 0.227075E+01 0.181660E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:11 2011 <<< - Line search: - step= 0.33 grad=-5.5D-02 hess= 1.3D-01 energy= -208.738557 mode=downhill - new step= 0.22 predicted energy= -208.740157 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.100 - alpha= 90.489 beta= 95.431 gamma= 90.839 - omega= 733.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62549465 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087414323E+03 -0.18712E-03 0.40442E-01 - 20 -0.2087417401E+03 -0.28176E-05 0.90833E-05 - 30 -0.2087417467E+03 -0.88951E-07 0.23378E-06 - 40 -0.2087417469E+03 -0.26094E-08 0.52339E-08 - 50 -0.2087417469E+03 -0.74802E-09 0.70744E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087417469E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2222789934E+02 ( 0.46308E+00/electron) - hartree energy : 0.4882720545E+02 ( 0.10172E+01/electron) - exc-corr energy : -0.5253854651E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1975510129E+03 ( -0.94072E+01/ion) - - kinetic (planewave) : 0.1480639771E+03 ( 0.30847E+01/electron) - V_local (planewave) : -0.1515346894E+03 ( -0.31570E+01/electron) - V_nl (planewave) : -0.4008680717E+01 ( -0.83514E-01/electron) - V_Coul (planewave) : 0.9765441089E+02 ( 0.20345E+01/electron) - V_xc. (planewave) : -0.6794711861E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8498763861E+00 - - orbital energies: - 0.6485091E+00 ( 17.647eV) - 0.5819572E+00 ( 15.836eV) - 0.5810228E+00 ( 15.811eV) - 0.5687902E+00 ( 15.478eV) - 0.5509505E+00 ( 14.992eV) - 0.5329956E+00 ( 14.504eV) - 0.5219691E+00 ( 14.204eV) - 0.5144335E+00 ( 13.999eV) - 0.5010074E+00 ( 13.633eV) - 0.4877950E+00 ( 13.274eV) - 0.4760700E+00 ( 12.955eV) - 0.4732964E+00 ( 12.879eV) - 0.4551860E+00 ( 12.386eV) - 0.4330177E+00 ( 11.783eV) - 0.4305392E+00 ( 11.716eV) - 0.4202393E+00 ( 11.435eV) - 0.4043904E+00 ( 11.004eV) - 0.3921219E+00 ( 10.670eV) - 0.3887760E+00 ( 10.579eV) - 0.3722023E+00 ( 10.128eV) - 0.3620616E+00 ( 9.852eV) - 0.3368065E+00 ( 9.165eV) - 0.3212189E+00 ( 8.741eV) - 0.3152310E+00 ( 8.578eV) - 0.2989309E+00 ( 8.134eV) - 0.2936191E+00 ( 7.990eV) - 0.2917140E+00 ( 7.938eV) - 0.2644371E+00 ( 7.196eV) - 0.2505975E+00 ( 6.819eV) - 0.2292308E+00 ( 6.238eV) - 0.2021106E+00 ( 5.500eV) - 0.1771572E+00 ( 4.821eV) - 0.1760516E+00 ( 4.791eV) - 0.1433042E+00 ( 3.900eV) - 0.1370056E+00 ( 3.728eV) - 0.9018536E-01 ( 2.454eV) - -0.4647897E-01 ( -1.265eV) - -0.9670529E-01 ( -2.632eV) - -0.1429426E+00 ( -3.890eV) - -0.1466620E+00 ( -3.991eV) - -0.1643377E+00 ( -4.472eV) - -0.1713081E+00 ( -4.662eV) - -0.1819447E+00 ( -4.951eV) - -0.2296861E+00 ( -6.250eV) - -0.2594300E+00 ( -7.060eV) - -0.3095572E+00 ( -8.424eV) - -0.3329688E+00 ( -9.061eV) - -0.4289603E+00 ( -11.673eV) - - Total PSPW energy : -0.2087417469E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310471E+01 - main loop : 0.155290E+02 - epilogue : 0.364220E-01 - total : 0.186701E+02 - cputime/step: 0.155290E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124748E+00 0.124748E-02 - dot products : 0.298428E+01 0.298428E-01 - geodesic : 0.298244E+01 0.298244E-01 - ffm_dgemm : 0.568914E+00 0.568914E-02 - fmf_dgemm : 0.224690E+01 0.224690E-01 - m_diagonalize : 0.520320E-01 0.520320E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.358032E+00 0.358032E-02 - local pseudopotentials : 0.750065E-03 0.750065E-05 - non-local pseudopotentials : 0.373325E+01 0.373325E-01 - hartree potentials : 0.143554E-01 0.143554E-03 - ion-ion interaction : 0.149469E+01 0.149469E-01 - structure factors : 0.121167E+00 0.121167E-02 - phase factors : 0.603199E-04 0.603199E-06 - masking and packing : 0.501236E+00 0.501236E-02 - queue fft : 0.472332E+01 0.472332E-01 - queue fft (serial) : 0.256374E+01 0.256374E-01 - queue fft (message passing): 0.179078E+01 0.179078E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:29 2011 <<< - - -------- - Step 38 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05796972 5.22314249 3.13552967 - 2 Si 14.0000 4.16363044 5.60325691 7.14160210 - 3 Si 14.0000 1.34942718 9.69201230 4.04651157 - 4 Si 14.0000 3.87217298 1.13438709 6.23062019 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.71465230 7.61272958 8.77355366 - 7 Mg 12.0000 4.50694787 3.21366982 1.50357810 - 8 O 8.0000 0.65535101 8.25562716 1.63356787 - 9 O 8.0000 4.56624915 2.57077224 8.64356389 - 10 O 8.0000 3.64725067 6.72368940 3.86545900 - 11 O 8.0000 1.57434949 4.10270999 6.41167276 - 12 O 8.0000 1.70525803 4.51170485 0.26398685 - 13 O 8.0000 3.51634213 6.31469454 10.01314491 - 14 O 8.0000 1.37948636 1.49553815 2.63411526 - 15 O 8.0000 3.84211380 9.33086124 7.64301650 - 16 O 8.0000 4.40569604 10.51706544 3.57807656 - 17 O 8.0000 0.81590412 0.30933395 6.69905520 - 18 O 8.0000 0.04997513 7.28162949 5.51478522 - 19 O 8.0000 5.17162504 3.54476990 4.76234654 - 20 H 1.0000 4.77169382 8.28628231 4.11476145 - 21 H 1.0000 0.44990634 2.54011708 6.16237031 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - a= 6.641 b= 10.987 c= 10.100 - alpha= 90.489 beta= 95.431 gamma= 90.839 - omega= 733.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:29 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.100 - alpha= 90.489 beta= 95.431 gamma= 90.839 - omega= 733.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62549465 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087417469E+03 -0.31783E-09 0.31228E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087417469E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2222789915E+02 ( 0.46308E+00/electron) - hartree energy : 0.4882720523E+02 ( 0.10172E+01/electron) - exc-corr energy : -0.5253854641E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1975510129E+03 ( -0.94072E+01/ion) - - kinetic (planewave) : 0.1480639760E+03 ( 0.30847E+01/electron) - V_local (planewave) : -0.1515346885E+03 ( -0.31570E+01/electron) - V_nl (planewave) : -0.4008680302E+01 ( -0.83514E-01/electron) - V_Coul (planewave) : 0.9765441045E+02 ( 0.20345E+01/electron) - V_xc. (planewave) : -0.6794711847E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8498763862E+00 - - orbital energies: - 0.6485091E+00 ( 17.647eV) - 0.5819572E+00 ( 15.836eV) - 0.5810228E+00 ( 15.811eV) - 0.5687902E+00 ( 15.478eV) - 0.5509505E+00 ( 14.992eV) - 0.5329956E+00 ( 14.504eV) - 0.5219691E+00 ( 14.204eV) - 0.5144335E+00 ( 13.999eV) - 0.5010074E+00 ( 13.633eV) - 0.4877950E+00 ( 13.274eV) - 0.4760700E+00 ( 12.955eV) - 0.4732964E+00 ( 12.879eV) - 0.4551860E+00 ( 12.386eV) - 0.4330177E+00 ( 11.783eV) - 0.4305392E+00 ( 11.716eV) - 0.4202393E+00 ( 11.435eV) - 0.4043904E+00 ( 11.004eV) - 0.3921219E+00 ( 10.670eV) - 0.3887760E+00 ( 10.579eV) - 0.3722023E+00 ( 10.128eV) - 0.3620616E+00 ( 9.852eV) - 0.3368065E+00 ( 9.165eV) - 0.3212189E+00 ( 8.741eV) - 0.3152310E+00 ( 8.578eV) - 0.2989308E+00 ( 8.134eV) - 0.2936191E+00 ( 7.990eV) - 0.2917140E+00 ( 7.938eV) - 0.2644371E+00 ( 7.196eV) - 0.2505975E+00 ( 6.819eV) - 0.2292308E+00 ( 6.238eV) - 0.2021106E+00 ( 5.500eV) - 0.1771572E+00 ( 4.821eV) - 0.1760516E+00 ( 4.791eV) - 0.1433042E+00 ( 3.900eV) - 0.1370056E+00 ( 3.728eV) - 0.9018536E-01 ( 2.454eV) - -0.4647899E-01 ( -1.265eV) - -0.9670529E-01 ( -2.632eV) - -0.1429426E+00 ( -3.890eV) - -0.1466620E+00 ( -3.991eV) - -0.1643377E+00 ( -4.472eV) - -0.1713081E+00 ( -4.662eV) - -0.1819447E+00 ( -4.951eV) - -0.2296861E+00 ( -6.250eV) - -0.2594300E+00 ( -7.060eV) - -0.3095572E+00 ( -8.424eV) - -0.3329688E+00 ( -9.061eV) - -0.4289603E+00 ( -11.673eV) - - Total PSPW energy : -0.2087417469E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00288 0.00335 -0.00828 ) - 2 Si ( -0.00288 -0.00335 0.00828 ) - 3 Si ( -0.00996 0.00272 0.03150 ) - 4 Si ( 0.00996 -0.00272 -0.03150 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02652 0.02182 0.00612 ) - 7 Mg ( -0.02652 -0.02182 -0.00612 ) - 8 O ( -0.01139 -0.00067 -0.00376 ) - 9 O ( 0.01139 0.00067 0.00376 ) - 10 O ( -0.01637 -0.01518 0.02687 ) - 11 O ( 0.01637 0.01518 -0.02687 ) - 12 O ( 0.00767 -0.00126 0.02996 ) - 13 O ( -0.00767 0.00126 -0.02996 ) - 14 O ( 0.00902 -0.00410 -0.01174 ) - 15 O ( -0.00902 0.00410 0.01174 ) - 16 O ( 0.00691 0.00122 -0.01804 ) - 17 O ( -0.00691 -0.00122 0.01804 ) - 18 O ( 0.00375 0.02791 0.03742 ) - 19 O ( -0.00375 -0.02791 -0.03742 ) - 20 H ( -0.00628 -0.00505 -0.02506 ) - 21 H ( 0.00628 0.00505 0.02506 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.128247E+00 - |F|/nion = 0.610702E-02 - max|Fatom|= 0.468309E-01 ( 2.408eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00265 0.01541 -0.07941 ) - ( 0.01567 0.00919 -0.05215 ) - ( -0.10183 -0.04716 0.08675 ) - =================================================== - |S| = 0.17239E+00 - pressure = 0.329E-01 au - = 0.967E+01 Mbar - = 0.967E+03 GPa - = 0.954E+07 atm - - - dE/da = -0.00184 - dE/db = 0.00918 - dE/dc = 0.09722 - dE/dalpha = 0.52717 - dE/dbeta = 0.67631 - dE/dgamma = -0.09755 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223617E+00 - main loop : 0.564242E+01 - epilogue : 0.403860E-01 - total : 0.590642E+01 - cputime/step: 0.141060E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347691E-01 0.869226E-02 - dot products : 0.338034E+00 0.845085E-01 - geodesic : 0.446410E-01 0.111603E-01 - ffm_dgemm : 0.144570E-01 0.361425E-02 - fmf_dgemm : 0.413358E-01 0.103340E-01 - m_diagonalize : 0.241590E-02 0.603974E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142269E-01 0.355673E-02 - local pseudopotentials : 0.528312E-02 0.132078E-02 - non-local pseudopotentials : 0.561239E+00 0.140310E+00 - hartree potentials : 0.597477E-03 0.149369E-03 - ion-ion interaction : 0.125809E+01 0.314521E+00 - structure factors : 0.334458E-01 0.836146E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.461833E-01 0.115458E-01 - queue fft : 0.185051E+00 0.462627E-01 - queue fft (serial) : 0.101939E+00 0.254847E-01 - queue fft (message passing): 0.687485E-01 0.171871E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 38 -208.74174691 -7.6D-03 0.36683 0.14863 0.00343 0.00899 2995.3 - - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987346992459 48.00000000000000 1.2653007540563976E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.290 > - a2=< -0.033 10.984 -0.004 > - a3=< -1.375 -0.079 9.990 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.984 c= 10.085 - alpha= 90.447 beta= 95.332 gamma= 90.852 - omega= 732.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62587815 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087321201E+03 -0.16027E-04 0.29218E-02 - 20 -0.2087321481E+03 -0.25698E-06 0.86251E-06 - 30 -0.2087321487E+03 -0.72403E-08 0.12780E-07 - 40 -0.2087321487E+03 -0.81189E-09 0.32704E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:40:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087321487E+03 ( -0.99396E+01/ion) - total orbital energy: 0.2230374580E+02 ( 0.46466E+00/electron) - hartree energy : 0.4870344013E+02 ( 0.10147E+01/electron) - exc-corr energy : -0.5254880858E+02 ( -0.10948E+01/electron) - ion-ion energy : -0.1977436568E+03 ( -0.94164E+01/ion) - - kinetic (planewave) : 0.1480946201E+03 ( 0.30853E+01/electron) - V_local (planewave) : -0.1512317914E+03 ( -0.31507E+01/electron) - V_nl (planewave) : -0.4005952085E+01 ( -0.83457E-01/electron) - V_Coul (planewave) : 0.9740688026E+02 ( 0.20293E+01/electron) - V_xc. (planewave) : -0.6796001103E+02 ( -0.14158E+01/electron) - Virial Coefficient : -0.8493953002E+00 - - orbital energies: - 0.6499125E+00 ( 17.685eV) - 0.5827752E+00 ( 15.858eV) - 0.5818024E+00 ( 15.832eV) - 0.5693374E+00 ( 15.493eV) - 0.5527410E+00 ( 15.041eV) - 0.5340003E+00 ( 14.531eV) - 0.5231460E+00 ( 14.236eV) - 0.5153224E+00 ( 14.023eV) - 0.5028362E+00 ( 13.683eV) - 0.4886927E+00 ( 13.298eV) - 0.4758443E+00 ( 12.948eV) - 0.4733046E+00 ( 12.879eV) - 0.4567864E+00 ( 12.430eV) - 0.4342247E+00 ( 11.816eV) - 0.4314442E+00 ( 11.740eV) - 0.4216838E+00 ( 11.475eV) - 0.4059940E+00 ( 11.048eV) - 0.3935313E+00 ( 10.709eV) - 0.3893443E+00 ( 10.595eV) - 0.3736085E+00 ( 10.166eV) - 0.3616620E+00 ( 9.841eV) - 0.3377653E+00 ( 9.191eV) - 0.3217419E+00 ( 8.755eV) - 0.3163229E+00 ( 8.608eV) - 0.2991176E+00 ( 8.139eV) - 0.2933836E+00 ( 7.983eV) - 0.2921755E+00 ( 7.951eV) - 0.2651158E+00 ( 7.214eV) - 0.2513582E+00 ( 6.840eV) - 0.2296343E+00 ( 6.249eV) - 0.2029991E+00 ( 5.524eV) - 0.1782936E+00 ( 4.852eV) - 0.1762839E+00 ( 4.797eV) - 0.1443911E+00 ( 3.929eV) - 0.1378116E+00 ( 3.750eV) - 0.9047530E-01 ( 2.462eV) - -0.4549200E-01 ( -1.238eV) - -0.9546424E-01 ( -2.598eV) - -0.1418601E+00 ( -3.860eV) - -0.1459440E+00 ( -3.971eV) - -0.1645916E+00 ( -4.479eV) - -0.1717426E+00 ( -4.673eV) - -0.1808058E+00 ( -4.920eV) - -0.2283849E+00 ( -6.215eV) - -0.2591430E+00 ( -7.052eV) - -0.3088703E+00 ( -8.405eV) - -0.3322905E+00 ( -9.042eV) - -0.4284023E+00 ( -11.658eV) - - Total PSPW energy : -0.2087321487E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317987E+01 - main loop : 0.125331E+02 - epilogue : 0.371840E-01 - total : 0.157501E+02 - cputime/step: 0.154729E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101877E+00 0.125775E-02 - dot products : 0.233857E+01 0.288712E-01 - geodesic : 0.232351E+01 0.286853E-01 - ffm_dgemm : 0.459521E+00 0.567310E-02 - fmf_dgemm : 0.187432E+01 0.231398E-01 - m_diagonalize : 0.421660E-01 0.520568E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290209E+00 0.358282E-02 - local pseudopotentials : 0.627995E-03 0.775302E-05 - non-local pseudopotentials : 0.307174E+01 0.379228E-01 - hartree potentials : 0.115469E-01 0.142554E-03 - ion-ion interaction : 0.120033E+01 0.148189E-01 - structure factors : 0.956378E-01 0.118071E-02 - phase factors : 0.569820E-04 0.703482E-06 - masking and packing : 0.414542E+00 0.511781E-02 - queue fft : 0.382353E+01 0.472041E-01 - queue fft (serial) : 0.207994E+01 0.256783E-01 - queue fft (message passing): 0.145133E+01 0.179177E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:40:51 2011 <<< - Line search: - step= 0.90 grad=-7.3D-03 hess= 2.0D-02 energy= -208.732149 mode=bracket - new step= 0.18 predicted energy= -208.742412 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:40:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.282 > - a2=< -0.032 10.987 -0.007 > - a3=< -1.380 -0.082 10.002 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.987 c= 10.097 - alpha= 90.481 beta= 95.411 gamma= 90.842 - omega= 733.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62557244 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:40:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087414878E+03 -0.11741E-04 0.18702E-02 - 20 -0.2087415080E+03 -0.18439E-06 0.63402E-06 - 30 -0.2087415084E+03 -0.47896E-08 0.90101E-08 - 40 -0.2087415084E+03 -0.79605E-09 0.18370E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087415084E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2224305395E+02 ( 0.46340E+00/electron) - hartree energy : 0.4880350519E+02 ( 0.10167E+01/electron) - exc-corr energy : -0.5254091552E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1975902630E+03 ( -0.94091E+01/ion) - - kinetic (planewave) : 0.1480727770E+03 ( 0.30848E+01/electron) - V_local (planewave) : -0.1514776830E+03 ( -0.31558E+01/electron) - V_nl (planewave) : -0.4008929034E+01 ( -0.83519E-01/electron) - V_Coul (planewave) : 0.9760701037E+02 ( 0.20335E+01/electron) - V_xc. (planewave) : -0.6795012138E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8497829621E+00 - - orbital energies: - 0.6487856E+00 ( 17.654eV) - 0.5821543E+00 ( 15.841eV) - 0.5812114E+00 ( 15.816eV) - 0.5688735E+00 ( 15.480eV) - 0.5513198E+00 ( 15.002eV) - 0.5331886E+00 ( 14.509eV) - 0.5221798E+00 ( 14.209eV) - 0.5145689E+00 ( 14.002eV) - 0.5012350E+00 ( 13.639eV) - 0.4879706E+00 ( 13.278eV) - 0.4760316E+00 ( 12.954eV) - 0.4732863E+00 ( 12.879eV) - 0.4554670E+00 ( 12.394eV) - 0.4332356E+00 ( 11.789eV) - 0.4307109E+00 ( 11.720eV) - 0.4204792E+00 ( 11.442eV) - 0.4046610E+00 ( 11.011eV) - 0.3923939E+00 ( 10.678eV) - 0.3889098E+00 ( 10.583eV) - 0.3725626E+00 ( 10.138eV) - 0.3619437E+00 ( 9.849eV) - 0.3369873E+00 ( 9.170eV) - 0.3213155E+00 ( 8.744eV) - 0.3155527E+00 ( 8.587eV) - 0.2989519E+00 ( 8.135eV) - 0.2936178E+00 ( 7.990eV) - 0.2917779E+00 ( 7.940eV) - 0.2645474E+00 ( 7.199eV) - 0.2507308E+00 ( 6.823eV) - 0.2293109E+00 ( 6.240eV) - 0.2023195E+00 ( 5.505eV) - 0.1773581E+00 ( 4.826eV) - 0.1761046E+00 ( 4.792eV) - 0.1435668E+00 ( 3.907eV) - 0.1371874E+00 ( 3.733eV) - 0.9025352E-01 ( 2.456eV) - -0.4628869E-01 ( -1.260eV) - -0.9644729E-01 ( -2.624eV) - -0.1427103E+00 ( -3.883eV) - -0.1465179E+00 ( -3.987eV) - -0.1643650E+00 ( -4.473eV) - -0.1713765E+00 ( -4.663eV) - -0.1816997E+00 ( -4.944eV) - -0.2294217E+00 ( -6.243eV) - -0.2593537E+00 ( -7.057eV) - -0.3093994E+00 ( -8.419eV) - -0.3328137E+00 ( -9.056eV) - -0.4288303E+00 ( -11.669eV) - - Total PSPW energy : -0.2087415084E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310986E+01 - main loop : 0.122455E+02 - epilogue : 0.365930E-01 - total : 0.153920E+02 - cputime/step: 0.153069E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.986395E-01 0.123299E-02 - dot products : 0.237537E+01 0.296921E-01 - geodesic : 0.231999E+01 0.289998E-01 - ffm_dgemm : 0.448561E+00 0.560701E-02 - fmf_dgemm : 0.173193E+01 0.216492E-01 - m_diagonalize : 0.418246E-01 0.522807E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286185E+00 0.357731E-02 - local pseudopotentials : 0.762939E-03 0.953674E-05 - non-local pseudopotentials : 0.293316E+01 0.366645E-01 - hartree potentials : 0.112891E-01 0.141114E-03 - ion-ion interaction : 0.119709E+01 0.149637E-01 - structure factors : 0.953970E-01 0.119246E-02 - phase factors : 0.638962E-04 0.798702E-06 - masking and packing : 0.401505E+00 0.501882E-02 - queue fft : 0.373734E+01 0.467167E-01 - queue fft (serial) : 0.204566E+01 0.255707E-01 - queue fft (message passing): 0.139707E+01 0.174634E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.099 - alpha= 90.487 beta= 95.426 gamma= 90.840 - omega= 733.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62551410 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087420774E+03 -0.47382E-06 0.68365E-04 - 20 -0.2087420782E+03 -0.75903E-08 0.24383E-07 - 30 -0.2087420782E+03 -0.34943E-09 0.31829E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087420782E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2223165100E+02 ( 0.46316E+00/electron) - hartree energy : 0.4882165196E+02 ( 0.10171E+01/electron) - exc-corr energy : -0.5253921696E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1975608334E+03 ( -0.94077E+01/ion) - - kinetic (planewave) : 0.1480675020E+03 ( 0.30847E+01/electron) - V_local (planewave) : -0.1515214969E+03 ( -0.31567E+01/electron) - V_nl (planewave) : -0.4009684948E+01 ( -0.83535E-01/electron) - V_Coul (planewave) : 0.9764330393E+02 ( 0.20342E+01/electron) - V_xc. (planewave) : -0.6794797303E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8498546224E+00 - - orbital energies: - 0.6485842E+00 ( 17.649eV) - 0.5820095E+00 ( 15.837eV) - 0.5810601E+00 ( 15.812eV) - 0.5688168E+00 ( 15.478eV) - 0.5510378E+00 ( 14.995eV) - 0.5330470E+00 ( 14.505eV) - 0.5220218E+00 ( 14.205eV) - 0.5144701E+00 ( 14.000eV) - 0.5010695E+00 ( 13.635eV) - 0.4878389E+00 ( 13.275eV) - 0.4760658E+00 ( 12.955eV) - 0.4732984E+00 ( 12.879eV) - 0.4552582E+00 ( 12.388eV) - 0.4330734E+00 ( 11.785eV) - 0.4305851E+00 ( 11.717eV) - 0.4202871E+00 ( 11.437eV) - 0.4044590E+00 ( 11.006eV) - 0.3921858E+00 ( 10.672eV) - 0.3888061E+00 ( 10.580eV) - 0.3722673E+00 ( 10.130eV) - 0.3620355E+00 ( 9.852eV) - 0.3368456E+00 ( 9.166eV) - 0.3212465E+00 ( 8.742eV) - 0.3152755E+00 ( 8.579eV) - 0.2989385E+00 ( 8.135eV) - 0.2936221E+00 ( 7.990eV) - 0.2917328E+00 ( 7.939eV) - 0.2644628E+00 ( 7.196eV) - 0.2506309E+00 ( 6.820eV) - 0.2292458E+00 ( 6.238eV) - 0.2021639E+00 ( 5.501eV) - 0.1772082E+00 ( 4.822eV) - 0.1760623E+00 ( 4.791eV) - 0.1433537E+00 ( 3.901eV) - 0.1370532E+00 ( 3.729eV) - 0.9020495E-01 ( 2.455eV) - -0.4642613E-01 ( -1.263eV) - -0.9663677E-01 ( -2.630eV) - -0.1428811E+00 ( -3.888eV) - -0.1466213E+00 ( -3.990eV) - -0.1643399E+00 ( -4.472eV) - -0.1713211E+00 ( -4.662eV) - -0.1818798E+00 ( -4.949eV) - -0.2296152E+00 ( -6.248eV) - -0.2594083E+00 ( -7.059eV) - -0.3095166E+00 ( -8.422eV) - -0.3329269E+00 ( -9.059eV) - -0.4289256E+00 ( -11.672eV) - - Total PSPW energy : -0.2087420782E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311687E+01 - main loop : 0.943401E+01 - epilogue : 0.357189E-01 - total : 0.125866E+02 - cputime/step: 0.154656E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.776343E-01 0.127269E-02 - dot products : 0.177594E+01 0.291138E-01 - geodesic : 0.177762E+01 0.291413E-01 - ffm_dgemm : 0.351890E+00 0.576868E-02 - fmf_dgemm : 0.137993E+01 0.226217E-01 - m_diagonalize : 0.322788E-01 0.529160E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218462E+00 0.358134E-02 - local pseudopotentials : 0.596046E-03 0.977125E-05 - non-local pseudopotentials : 0.224022E+01 0.367249E-01 - hartree potentials : 0.879598E-02 0.144196E-03 - ion-ion interaction : 0.898337E+00 0.147268E-01 - structure factors : 0.726480E-01 0.119095E-02 - phase factors : 0.591278E-04 0.969308E-06 - masking and packing : 0.316303E+00 0.518530E-02 - queue fft : 0.289765E+01 0.475024E-01 - queue fft (serial) : 0.156972E+01 0.257331E-01 - queue fft (message passing): 0.110111E+01 0.180510E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:19 2011 <<< -warning: line search wanted E= -208.742412 found E= -208.741508 Backtracked to alpha= 0.05 - - -------- - Step 39 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05820423 5.22317607 3.13542300 - 2 Si 14.0000 4.16363729 5.60323129 7.14161619 - 3 Si 14.0000 1.34930828 9.69185483 4.04712147 - 4 Si 14.0000 3.87253324 1.13455252 6.22991773 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.71498101 7.61291524 8.77307092 - 7 Mg 12.0000 4.50686051 3.21349212 1.50396827 - 8 O 8.0000 0.65543062 8.25540374 1.63369932 - 9 O 8.0000 4.56641090 2.57100362 8.64333987 - 10 O 8.0000 3.64701660 6.72342643 3.86562025 - 11 O 8.0000 1.57482492 4.10298092 6.41141895 - 12 O 8.0000 1.70553754 4.51133242 0.26394937 - 13 O 8.0000 3.51630397 6.31507494 10.01308983 - 14 O 8.0000 1.37974280 1.49536947 2.63416972 - 15 O 8.0000 3.84209872 9.33103788 7.64286948 - 16 O 8.0000 4.40590691 10.51662541 3.57821945 - 17 O 8.0000 0.81593461 0.30978195 6.69881974 - 18 O 8.0000 0.05024039 7.28187708 5.51521213 - 19 O 8.0000 5.17160113 3.54453027 4.76182706 - 20 H 1.0000 4.77125608 8.28592000 4.11433131 - 21 H 1.0000 0.45058543 2.54048735 6.16270788 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - a= 6.641 b= 10.987 c= 10.099 - alpha= 90.487 beta= 95.426 gamma= 90.840 - omega= 733.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:19 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.008 > - a3=< -1.381 -0.083 10.004 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.099 - alpha= 90.487 beta= 95.426 gamma= 90.840 - omega= 733.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62551410 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087420782E+03 -0.30157E-09 0.30573E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087420782E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2223165152E+02 ( 0.46316E+00/electron) - hartree energy : 0.4882165250E+02 ( 0.10171E+01/electron) - exc-corr energy : -0.5253921703E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1975608334E+03 ( -0.94077E+01/ion) - - kinetic (planewave) : 0.1480675019E+03 ( 0.30847E+01/electron) - V_local (planewave) : -0.1515214973E+03 ( -0.31567E+01/electron) - V_nl (planewave) : -0.4009684953E+01 ( -0.83535E-01/electron) - V_Coul (planewave) : 0.9764330499E+02 ( 0.20342E+01/electron) - V_xc. (planewave) : -0.6794797312E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8498546188E+00 - - orbital energies: - 0.6485842E+00 ( 17.649eV) - 0.5820095E+00 ( 15.837eV) - 0.5810601E+00 ( 15.812eV) - 0.5688168E+00 ( 15.478eV) - 0.5510378E+00 ( 14.995eV) - 0.5330470E+00 ( 14.505eV) - 0.5220218E+00 ( 14.205eV) - 0.5144701E+00 ( 14.000eV) - 0.5010695E+00 ( 13.635eV) - 0.4878389E+00 ( 13.275eV) - 0.4760658E+00 ( 12.955eV) - 0.4732985E+00 ( 12.879eV) - 0.4552582E+00 ( 12.388eV) - 0.4330734E+00 ( 11.785eV) - 0.4305851E+00 ( 11.717eV) - 0.4202871E+00 ( 11.437eV) - 0.4044590E+00 ( 11.006eV) - 0.3921858E+00 ( 10.672eV) - 0.3888061E+00 ( 10.580eV) - 0.3722673E+00 ( 10.130eV) - 0.3620355E+00 ( 9.852eV) - 0.3368456E+00 ( 9.166eV) - 0.3212465E+00 ( 8.742eV) - 0.3152755E+00 ( 8.579eV) - 0.2989385E+00 ( 8.135eV) - 0.2936221E+00 ( 7.990eV) - 0.2917328E+00 ( 7.939eV) - 0.2644628E+00 ( 7.196eV) - 0.2506309E+00 ( 6.820eV) - 0.2292458E+00 ( 6.238eV) - 0.2021639E+00 ( 5.501eV) - 0.1772082E+00 ( 4.822eV) - 0.1760623E+00 ( 4.791eV) - 0.1433537E+00 ( 3.901eV) - 0.1370533E+00 ( 3.729eV) - 0.9020497E-01 ( 2.455eV) - -0.4642613E-01 ( -1.263eV) - -0.9663677E-01 ( -2.630eV) - -0.1428811E+00 ( -3.888eV) - -0.1466213E+00 ( -3.990eV) - -0.1643398E+00 ( -4.472eV) - -0.1713211E+00 ( -4.662eV) - -0.1818798E+00 ( -4.949eV) - -0.2296152E+00 ( -6.248eV) - -0.2594083E+00 ( -7.059eV) - -0.3095166E+00 ( -8.422eV) - -0.3329269E+00 ( -9.059eV) - -0.4289256E+00 ( -11.672eV) - - Total PSPW energy : -0.2087420782E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00271 0.00332 -0.00833 ) - 2 Si ( -0.00271 -0.00332 0.00833 ) - 3 Si ( -0.00996 0.00271 0.03125 ) - 4 Si ( 0.00996 -0.00271 -0.03125 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02646 0.02182 0.00626 ) - 7 Mg ( -0.02646 -0.02182 -0.00626 ) - 8 O ( -0.01136 -0.00063 -0.00361 ) - 9 O ( 0.01136 0.00063 0.00361 ) - 10 O ( -0.01599 -0.01496 0.02700 ) - 11 O ( 0.01599 0.01496 -0.02700 ) - 12 O ( 0.00756 -0.00109 0.02998 ) - 13 O ( -0.00756 0.00109 -0.02998 ) - 14 O ( 0.00910 -0.00416 -0.01173 ) - 15 O ( -0.00910 0.00416 0.01173 ) - 16 O ( 0.00684 0.00133 -0.01808 ) - 17 O ( -0.00684 -0.00133 0.01808 ) - 18 O ( 0.00352 0.02744 0.03694 ) - 19 O ( -0.00352 -0.02744 -0.03694 ) - 20 H ( -0.00626 -0.00507 -0.02512 ) - 21 H ( 0.00626 0.00507 0.02512 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.127538E+00 - |F|/nion = 0.607322E-02 - max|Fatom|= 0.461467E-01 ( 2.373eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00258 0.01542 -0.07920 ) - ( 0.01572 0.00907 -0.05205 ) - ( -0.10155 -0.04706 0.08654 ) - =================================================== - |S| = 0.17196E+00 - pressure = 0.327E-01 au - = 0.963E+01 Mbar - = 0.963E+03 GPa - = 0.950E+07 atm - - - dE/da = -0.00190 - dE/db = 0.00906 - dE/dc = 0.09698 - dE/dalpha = 0.52608 - dE/dbeta = 0.67443 - dE/dgamma = -0.09791 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223018E+00 - main loop : 0.568748E+01 - epilogue : 0.405512E-01 - total : 0.595105E+01 - cputime/step: 0.142187E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.354295E-01 0.885737E-02 - dot products : 0.333403E+00 0.833508E-01 - geodesic : 0.470040E-01 0.117510E-01 - ffm_dgemm : 0.145042E-01 0.362605E-02 - fmf_dgemm : 0.439939E-01 0.109985E-01 - m_diagonalize : 0.245523E-02 0.613809E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143168E-01 0.357920E-02 - local pseudopotentials : 0.507092E-02 0.126773E-02 - non-local pseudopotentials : 0.554667E+00 0.138667E+00 - hartree potentials : 0.580072E-03 0.145018E-03 - ion-ion interaction : 0.125804E+01 0.314510E+00 - structure factors : 0.339782E-01 0.849456E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.501513E-01 0.125378E-01 - queue fft : 0.192797E+00 0.481993E-01 - queue fft (serial) : 0.103534E+00 0.258834E-01 - queue fft (message passing): 0.743356E-01 0.185839E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:25 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 39 -208.74207825 -3.3D-04 0.36239 0.14781 0.00012 0.00073 3045.0 - ok ok - - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978374586843 48.00000000000000 2.1625413157266848E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.297 > - a2=< -0.033 10.982 -0.002 > - a3=< -1.370 -0.076 9.976 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.028 0.000 0.626 > - lattice: a= 6.641 b= 10.982 c= 10.070 - alpha= 90.415 beta= 95.248 gamma= 90.861 - omega= 731.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62621769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087331866E+03 -0.44164E-04 0.81470E-02 - 20 -0.2087332653E+03 -0.73686E-06 0.25063E-05 - 30 -0.2087332669E+03 -0.21461E-07 0.42077E-07 - 40 -0.2087332669E+03 -0.56329E-09 0.12552E-08 - 50 -0.2087332669E+03 -0.26256E-09 0.18437E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087332669E+03 ( -0.99397E+01/ion) - total orbital energy: 0.2236925181E+02 ( 0.46603E+00/electron) - hartree energy : 0.4858000876E+02 ( 0.10121E+01/electron) - exc-corr energy : -0.5255959571E+02 ( -0.10950E+01/electron) - ion-ion energy : -0.1979365421E+03 ( -0.94255E+01/ion) - - kinetic (planewave) : 0.1481435616E+03 ( 0.30863E+01/electron) - V_local (planewave) : -0.1509432631E+03 ( -0.31447E+01/electron) - V_nl (planewave) : -0.4017436321E+01 ( -0.83697E-01/electron) - V_Coul (planewave) : 0.9716001752E+02 ( 0.20242E+01/electron) - V_xc. (planewave) : -0.6797362787E+02 ( -0.14161E+01/electron) - Virial Coefficient : -0.8490028755E+00 - - orbital energies: - 0.6514602E+00 ( 17.727eV) - 0.5835320E+00 ( 15.879eV) - 0.5825256E+00 ( 15.851eV) - 0.5697965E+00 ( 15.505eV) - 0.5543186E+00 ( 15.084eV) - 0.5348977E+00 ( 14.555eV) - 0.5240574E+00 ( 14.260eV) - 0.5162122E+00 ( 14.047eV) - 0.5034795E+00 ( 13.700eV) - 0.4895426E+00 ( 13.321eV) - 0.4755883E+00 ( 12.942eV) - 0.4736040E+00 ( 12.888eV) - 0.4581975E+00 ( 12.468eV) - 0.4352166E+00 ( 11.843eV) - 0.4322980E+00 ( 11.764eV) - 0.4226811E+00 ( 11.502eV) - 0.4073767E+00 ( 11.085eV) - 0.3948733E+00 ( 10.745eV) - 0.3897281E+00 ( 10.605eV) - 0.3746474E+00 ( 10.195eV) - 0.3613617E+00 ( 9.833eV) - 0.3385424E+00 ( 9.212eV) - 0.3226745E+00 ( 8.780eV) - 0.3172428E+00 ( 8.633eV) - 0.2996114E+00 ( 8.153eV) - 0.2930558E+00 ( 7.975eV) - 0.2925332E+00 ( 7.960eV) - 0.2656189E+00 ( 7.228eV) - 0.2518530E+00 ( 6.853eV) - 0.2299820E+00 ( 6.258eV) - 0.2036725E+00 ( 5.542eV) - 0.1794083E+00 ( 4.882eV) - 0.1765332E+00 ( 4.804eV) - 0.1447858E+00 ( 3.940eV) - 0.1384508E+00 ( 3.767eV) - 0.9031963E-01 ( 2.458eV) - -0.4446721E-01 ( -1.210eV) - -0.9425886E-01 ( -2.565eV) - -0.1408221E+00 ( -3.832eV) - -0.1451154E+00 ( -3.949eV) - -0.1651022E+00 ( -4.493eV) - -0.1722333E+00 ( -4.687eV) - -0.1792600E+00 ( -4.878eV) - -0.2268867E+00 ( -6.174eV) - -0.2589388E+00 ( -7.046eV) - -0.3081706E+00 ( -8.386eV) - -0.3317542E+00 ( -9.028eV) - -0.4280439E+00 ( -11.648eV) - - Total PSPW energy : -0.2087332669E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317015E+01 - main loop : 0.143849E+02 - epilogue : 0.410411E-01 - total : 0.175960E+02 - cputime/step: 0.151420E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116857E+00 0.123007E-02 - dot products : 0.273456E+01 0.287848E-01 - geodesic : 0.258243E+01 0.271834E-01 - ffm_dgemm : 0.516018E+00 0.543177E-02 - fmf_dgemm : 0.200240E+01 0.210779E-01 - m_diagonalize : 0.478194E-01 0.503362E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339304E+00 0.357162E-02 - local pseudopotentials : 0.669003E-03 0.704213E-05 - non-local pseudopotentials : 0.347460E+01 0.365747E-01 - hartree potentials : 0.137126E-01 0.144344E-03 - ion-ion interaction : 0.149645E+01 0.157521E-01 - structure factors : 0.118992E+00 0.125255E-02 - phase factors : 0.541210E-04 0.569695E-06 - masking and packing : 0.460262E+00 0.484486E-02 - queue fft : 0.438448E+01 0.461524E-01 - queue fft (serial) : 0.241593E+01 0.254308E-01 - queue fft (message passing): 0.162872E+01 0.171444E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:42 2011 <<< - Line search: - step= 0.90 grad=-1.4D-02 hess= 2.6D-02 energy= -208.733267 mode=bracket - new step= 0.26 predicted energy= -208.743935 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.286 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.996 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.090 - alpha= 90.466 beta= 95.374 gamma= 90.846 - omega= 732.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62572126 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087422805E+03 -0.25138E-04 0.40814E-02 - 20 -0.2087423247E+03 -0.41354E-06 0.14299E-05 - 30 -0.2087423256E+03 -0.11198E-07 0.23031E-07 - 40 -0.2087423256E+03 -0.83826E-09 0.54716E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087423256E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2227186507E+02 ( 0.46400E+00/electron) - hartree energy : 0.4875246630E+02 ( 0.10157E+01/electron) - exc-corr energy : -0.5254561249E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976721742E+03 ( -0.94130E+01/ion) - - kinetic (planewave) : 0.1480938094E+03 ( 0.30853E+01/electron) - V_local (planewave) : -0.1513573971E+03 ( -0.31533E+01/electron) - V_nl (planewave) : -0.4013417525E+01 ( -0.83613E-01/electron) - V_Coul (planewave) : 0.9750493259E+02 ( 0.20314E+01/electron) - V_xc. (planewave) : -0.6795606235E+02 ( -0.14158E+01/electron) - Virial Coefficient : -0.8496097496E+00 - - orbital energies: - 0.6494439E+00 ( 17.672eV) - 0.5825044E+00 ( 15.851eV) - 0.5815248E+00 ( 15.824eV) - 0.5690847E+00 ( 15.486eV) - 0.5520630E+00 ( 15.023eV) - 0.5335233E+00 ( 14.518eV) - 0.5225413E+00 ( 14.219eV) - 0.5148413E+00 ( 14.010eV) - 0.5015536E+00 ( 13.648eV) - 0.4883519E+00 ( 13.289eV) - 0.4759928E+00 ( 12.953eV) - 0.4734385E+00 ( 12.883eV) - 0.4560858E+00 ( 12.411eV) - 0.4336573E+00 ( 11.801eV) - 0.4310790E+00 ( 11.730eV) - 0.4209951E+00 ( 11.456eV) - 0.4052784E+00 ( 11.028eV) - 0.3929239E+00 ( 10.692eV) - 0.3890519E+00 ( 10.587eV) - 0.3730367E+00 ( 10.151eV) - 0.3617852E+00 ( 9.845eV) - 0.3373215E+00 ( 9.179eV) - 0.3216395E+00 ( 8.752eV) - 0.3159074E+00 ( 8.596eV) - 0.2990469E+00 ( 8.138eV) - 0.2935684E+00 ( 7.988eV) - 0.2919147E+00 ( 7.943eV) - 0.2647459E+00 ( 7.204eV) - 0.2510081E+00 ( 6.830eV) - 0.2294817E+00 ( 6.245eV) - 0.2026505E+00 ( 5.514eV) - 0.1778068E+00 ( 4.838eV) - 0.1761920E+00 ( 4.794eV) - 0.1438273E+00 ( 3.914eV) - 0.1374999E+00 ( 3.742eV) - 0.9027036E-01 ( 2.456eV) - -0.4586266E-01 ( -1.248eV) - -0.9593689E-01 ( -2.611eV) - -0.1422637E+00 ( -3.871eV) - -0.1461874E+00 ( -3.978eV) - -0.1644948E+00 ( -4.476eV) - -0.1715553E+00 ( -4.668eV) - -0.1810857E+00 ( -4.928eV) - -0.2288031E+00 ( -6.226eV) - -0.2592438E+00 ( -7.054eV) - -0.3090940E+00 ( -8.411eV) - -0.3325462E+00 ( -9.049eV) - -0.4286316E+00 ( -11.664eV) - - Total PSPW energy : -0.2087423256E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314738E+01 - main loop : 0.127177E+02 - epilogue : 0.411570E-01 - total : 0.159062E+02 - cputime/step: 0.153225E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.100995E+00 0.121680E-02 - dot products : 0.244087E+01 0.294080E-01 - geodesic : 0.236015E+01 0.284355E-01 - ffm_dgemm : 0.470317E+00 0.566647E-02 - fmf_dgemm : 0.186756E+01 0.225008E-01 - m_diagonalize : 0.439074E-01 0.529005E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296362E+00 0.357063E-02 - local pseudopotentials : 0.577927E-03 0.696297E-05 - non-local pseudopotentials : 0.315000E+01 0.379519E-01 - hartree potentials : 0.121696E-01 0.146622E-03 - ion-ion interaction : 0.119214E+01 0.143632E-01 - structure factors : 0.970800E-01 0.116964E-02 - phase factors : 0.627041E-04 0.755471E-06 - masking and packing : 0.404282E+00 0.487087E-02 - queue fft : 0.386312E+01 0.465436E-01 - queue fft (serial) : 0.211043E+01 0.254268E-01 - queue fft (message passing): 0.144698E+01 0.174335E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:41:58 2011 <<< - - -------- - Step 40 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.06000414 5.22262042 3.13442939 - 2 Si 14.0000 4.16430811 5.60397338 7.14112788 - 3 Si 14.0000 1.34801122 9.69025783 4.05375596 - 4 Si 14.0000 3.87630103 1.13633597 6.22180130 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.71958151 7.61626471 8.76807898 - 7 Mg 12.0000 4.50473074 3.21032909 1.50747829 - 8 O 8.0000 0.65606018 8.25305112 1.63481124 - 9 O 8.0000 4.56825207 2.57354268 8.64074603 - 10 O 8.0000 3.64511256 6.72120285 3.86708879 - 11 O 8.0000 1.57919969 4.10539095 6.40846848 - 12 O 8.0000 1.70929850 4.50834524 0.26422003 - 13 O 8.0000 3.51501375 6.31824856 10.01133723 - 14 O 8.0000 1.38272490 1.49391120 2.63417572 - 15 O 8.0000 3.84158735 9.33268260 7.64138155 - 16 O 8.0000 4.40857882 10.51353169 3.57875994 - 17 O 8.0000 0.81573342 0.31306211 6.69679733 - 18 O 8.0000 0.05214290 7.28421553 5.51893043 - 19 O 8.0000 5.17216935 3.54237827 4.75662684 - 20 H 1.0000 4.76526175 8.28072806 4.10893850 - 21 H 1.0000 0.45905050 2.54586574 6.16661876 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.286 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.996 > - a= 6.641 b= 10.986 c= 10.090 - alpha= 90.466 beta= 95.374 gamma= 90.846 - omega= 732.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:41:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.286 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.996 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.090 - alpha= 90.466 beta= 95.374 gamma= 90.846 - omega= 732.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62572126 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:41:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087423256E+03 -0.34424E-09 0.34016E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:41:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087423256E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2227186497E+02 ( 0.46400E+00/electron) - hartree energy : 0.4875246620E+02 ( 0.10157E+01/electron) - exc-corr energy : -0.5254561254E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976721742E+03 ( -0.94130E+01/ion) - - kinetic (planewave) : 0.1480938091E+03 ( 0.30853E+01/electron) - V_local (planewave) : -0.1513573970E+03 ( -0.31533E+01/electron) - V_nl (planewave) : -0.4013417181E+01 ( -0.83613E-01/electron) - V_Coul (planewave) : 0.9750493241E+02 ( 0.20314E+01/electron) - V_xc. (planewave) : -0.6795606240E+02 ( -0.14158E+01/electron) - Virial Coefficient : -0.8496097501E+00 - - orbital energies: - 0.6494439E+00 ( 17.672eV) - 0.5825044E+00 ( 15.851eV) - 0.5815248E+00 ( 15.824eV) - 0.5690847E+00 ( 15.486eV) - 0.5520630E+00 ( 15.023eV) - 0.5335233E+00 ( 14.518eV) - 0.5225413E+00 ( 14.219eV) - 0.5148413E+00 ( 14.010eV) - 0.5015536E+00 ( 13.648eV) - 0.4883519E+00 ( 13.289eV) - 0.4759928E+00 ( 12.953eV) - 0.4734385E+00 ( 12.883eV) - 0.4560858E+00 ( 12.411eV) - 0.4336573E+00 ( 11.801eV) - 0.4310790E+00 ( 11.730eV) - 0.4209951E+00 ( 11.456eV) - 0.4052783E+00 ( 11.028eV) - 0.3929239E+00 ( 10.692eV) - 0.3890519E+00 ( 10.587eV) - 0.3730367E+00 ( 10.151eV) - 0.3617852E+00 ( 9.845eV) - 0.3373215E+00 ( 9.179eV) - 0.3216395E+00 ( 8.752eV) - 0.3159074E+00 ( 8.596eV) - 0.2990469E+00 ( 8.138eV) - 0.2935684E+00 ( 7.988eV) - 0.2919147E+00 ( 7.943eV) - 0.2647459E+00 ( 7.204eV) - 0.2510081E+00 ( 6.830eV) - 0.2294817E+00 ( 6.245eV) - 0.2026505E+00 ( 5.514eV) - 0.1778068E+00 ( 4.838eV) - 0.1761920E+00 ( 4.794eV) - 0.1438273E+00 ( 3.914eV) - 0.1374999E+00 ( 3.742eV) - 0.9027035E-01 ( 2.456eV) - -0.4586264E-01 ( -1.248eV) - -0.9593688E-01 ( -2.611eV) - -0.1422637E+00 ( -3.871eV) - -0.1461874E+00 ( -3.978eV) - -0.1644948E+00 ( -4.476eV) - -0.1715553E+00 ( -4.668eV) - -0.1810857E+00 ( -4.928eV) - -0.2288031E+00 ( -6.226eV) - -0.2592438E+00 ( -7.054eV) - -0.3090940E+00 ( -8.411eV) - -0.3325463E+00 ( -9.049eV) - -0.4286316E+00 ( -11.664eV) - - Total PSPW energy : -0.2087423256E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00116 0.00326 -0.00849 ) - 2 Si ( -0.00116 -0.00326 0.00849 ) - 3 Si ( -0.01010 0.00272 0.02850 ) - 4 Si ( 0.01010 -0.00272 -0.02850 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02556 0.02171 0.00739 ) - 7 Mg ( -0.02556 -0.02171 -0.00739 ) - 8 O ( -0.01119 0.00128 -0.00068 ) - 9 O ( 0.01119 -0.00128 0.00068 ) - 10 O ( -0.01324 -0.01341 0.02892 ) - 11 O ( 0.01324 0.01341 -0.02892 ) - 12 O ( 0.00588 -0.00089 0.02867 ) - 13 O ( -0.00588 0.00089 -0.02867 ) - 14 O ( 0.00898 -0.00505 -0.00878 ) - 15 O ( -0.00898 0.00505 0.00878 ) - 16 O ( 0.00551 0.00129 -0.01653 ) - 17 O ( -0.00551 -0.00129 0.01653 ) - 18 O ( 0.00186 0.02147 0.03208 ) - 19 O ( -0.00186 -0.02147 -0.03208 ) - 20 H ( -0.00589 -0.00505 -0.02600 ) - 21 H ( 0.00589 0.00505 0.02600 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.118990E+00 - |F|/nion = 0.566618E-02 - max|Fatom|= 0.386467E-01 ( 1.987eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00159 0.01598 -0.07752 ) - ( 0.01679 0.00836 -0.05123 ) - ( -0.09904 -0.04625 0.08639 ) - =================================================== - |S| = 0.16928E+00 - pressure = 0.321E-01 au - = 0.945E+01 Mbar - = 0.945E+03 GPa - = 0.932E+07 atm - - - dE/da = -0.00288 - dE/db = 0.00834 - dE/dc = 0.09657 - dE/dalpha = 0.51743 - dE/dbeta = 0.65752 - dE/dgamma = -0.10529 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.230307E+00 - main loop : 0.569885E+01 - epilogue : 0.401649E-01 - total : 0.596932E+01 - cputime/step: 0.142471E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.355489E-01 0.888723E-02 - dot products : 0.329781E+00 0.824453E-01 - geodesic : 0.460887E-01 0.115222E-01 - ffm_dgemm : 0.147629E-01 0.369072E-02 - fmf_dgemm : 0.430272E-01 0.107568E-01 - m_diagonalize : 0.247383E-02 0.618458E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144129E-01 0.360322E-02 - local pseudopotentials : 0.518370E-02 0.129592E-02 - non-local pseudopotentials : 0.535034E+00 0.133758E+00 - hartree potentials : 0.607252E-03 0.151813E-03 - ion-ion interaction : 0.126711E+01 0.316778E+00 - structure factors : 0.328047E-01 0.820118E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.528533E-01 0.132133E-01 - queue fft : 0.194713E+00 0.486782E-01 - queue fft (serial) : 0.103812E+00 0.259531E-01 - queue fft (message passing): 0.755758E-01 0.188940E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 40 -208.74232557 -2.5D-04 0.31638 0.13783 0.00127 0.00808 3084.5 - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99973770481361 47.99999999999999 2.6229518638842819E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.306 > - a2=< -0.034 10.981 0.001 > - a3=< -1.365 -0.073 9.959 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.627 > - lattice: a= 6.641 b= 10.981 c= 10.052 - alpha= 90.385 beta= 95.160 gamma= 90.871 - omega= 730.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62664561 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087294599E+03 -0.16890E-03 0.28099E-01 - 20 -0.2087297518E+03 -0.24586E-05 0.88259E-05 - 30 -0.2087297568E+03 -0.63358E-07 0.90390E-07 - 40 -0.2087297569E+03 -0.17568E-08 0.36380E-08 - 50 -0.2087297570E+03 -0.91337E-09 0.18589E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087297570E+03 ( -0.99395E+01/ion) - total orbital energy: 0.2245012476E+02 ( 0.46771E+00/electron) - hartree energy : 0.4854466471E+02 ( 0.10113E+01/electron) - exc-corr energy : -0.5257598114E+02 ( -0.10953E+01/electron) - ion-ion energy : -0.1980543572E+03 ( -0.94312E+01/ion) - - kinetic (planewave) : 0.1482217478E+03 ( 0.30880E+01/electron) - V_local (planewave) : -0.1508221942E+03 ( -0.31421E+01/electron) - V_nl (planewave) : -0.4043636904E+01 ( -0.84242E-01/electron) - V_Coul (planewave) : 0.9708932941E+02 ( 0.20227E+01/electron) - V_xc. (planewave) : -0.6799512134E+02 ( -0.14166E+01/electron) - Virial Coefficient : -0.8485369044E+00 - - orbital energies: - 0.6529203E+00 ( 17.767eV) - 0.5852363E+00 ( 15.925eV) - 0.5831105E+00 ( 15.867eV) - 0.5704655E+00 ( 15.523eV) - 0.5557145E+00 ( 15.122eV) - 0.5367867E+00 ( 14.607eV) - 0.5250949E+00 ( 14.289eV) - 0.5178683E+00 ( 14.092eV) - 0.5050341E+00 ( 13.743eV) - 0.4907184E+00 ( 13.353eV) - 0.4751419E+00 ( 12.929eV) - 0.4734591E+00 ( 12.884eV) - 0.4604645E+00 ( 12.530eV) - 0.4355750E+00 ( 11.853eV) - 0.4342973E+00 ( 11.818eV) - 0.4242880E+00 ( 11.546eV) - 0.4097935E+00 ( 11.151eV) - 0.3970789E+00 ( 10.805eV) - 0.3904903E+00 ( 10.626eV) - 0.3762103E+00 ( 10.237eV) - 0.3603639E+00 ( 9.806eV) - 0.3396939E+00 ( 9.244eV) - 0.3233501E+00 ( 8.799eV) - 0.3188745E+00 ( 8.677eV) - 0.2996515E+00 ( 8.154eV) - 0.2930356E+00 ( 7.974eV) - 0.2927705E+00 ( 7.967eV) - 0.2658193E+00 ( 7.233eV) - 0.2523228E+00 ( 6.866eV) - 0.2303243E+00 ( 6.267eV) - 0.2043511E+00 ( 5.561eV) - 0.1801638E+00 ( 4.903eV) - 0.1768264E+00 ( 4.812eV) - 0.1452297E+00 ( 3.952eV) - 0.1391769E+00 ( 3.787eV) - 0.8951560E-01 ( 2.436eV) - -0.4349439E-01 ( -1.184eV) - -0.9229982E-01 ( -2.512eV) - -0.1386236E+00 ( -3.772eV) - -0.1434183E+00 ( -3.903eV) - -0.1665356E+00 ( -4.532eV) - -0.1734646E+00 ( -4.720eV) - -0.1777941E+00 ( -4.838eV) - -0.2249667E+00 ( -6.122eV) - -0.2579337E+00 ( -7.019eV) - -0.3071950E+00 ( -8.359eV) - -0.3323424E+00 ( -9.044eV) - -0.4280873E+00 ( -11.649eV) - - Total PSPW energy : -0.2087297570E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314851E+01 - main loop : 0.151838E+02 - epilogue : 0.361180E-01 - total : 0.183684E+02 - cputime/step: 0.153372E+00 ( 99 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.120602E+00 0.121820E-02 - dot products : 0.288030E+01 0.290940E-01 - geodesic : 0.280220E+01 0.283051E-01 - ffm_dgemm : 0.538499E+00 0.543939E-02 - fmf_dgemm : 0.214875E+01 0.217045E-01 - m_diagonalize : 0.501208E-01 0.506271E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354166E+00 0.357744E-02 - local pseudopotentials : 0.570059E-03 0.575817E-05 - non-local pseudopotentials : 0.368431E+01 0.372153E-01 - hartree potentials : 0.137563E-01 0.138952E-03 - ion-ion interaction : 0.149485E+01 0.150995E-01 - structure factors : 0.119464E+00 0.120670E-02 - phase factors : 0.619888E-04 0.626150E-06 - masking and packing : 0.497895E+00 0.502925E-02 - queue fft : 0.467032E+01 0.471749E-01 - queue fft (serial) : 0.254146E+01 0.256713E-01 - queue fft (message passing): 0.177205E+01 0.178995E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:23 2011 <<< - Line search: - step= 1.00 grad=-1.7D-02 hess= 3.0D-02 energy= -208.729757 mode=bracket - new step= 0.29 predicted energy= -208.744805 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.292 > - a2=< -0.033 10.984 -0.004 > - a3=< -1.374 -0.078 9.985 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.984 c= 10.079 - alpha= 90.443 beta= 95.312 gamma= 90.853 - omega= 732.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62598854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087345091E+03 -0.94523E-04 0.14205E-01 - 20 -0.2087346714E+03 -0.13750E-05 0.49146E-05 - 30 -0.2087346743E+03 -0.37650E-07 0.53538E-07 - 40 -0.2087346744E+03 -0.11900E-08 0.21593E-08 - 50 -0.2087346744E+03 -0.67990E-09 0.38380E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087346744E+03 ( -0.99397E+01/ion) - total orbital energy: 0.2232402577E+02 ( 0.46508E+00/electron) - hartree energy : 0.4868781979E+02 ( 0.10143E+01/electron) - exc-corr energy : -0.5255338700E+02 ( -0.10949E+01/electron) - ion-ion energy : -0.1977835185E+03 ( -0.94183E+01/ion) - - kinetic (planewave) : 0.1481216781E+03 ( 0.30859E+01/electron) - V_local (planewave) : -0.1511874030E+03 ( -0.31497E+01/electron) - V_nl (planewave) : -0.4019863729E+01 ( -0.83747E-01/electron) - V_Coul (planewave) : 0.9737563957E+02 ( 0.20287E+01/electron) - V_xc. (planewave) : -0.6796602517E+02 ( -0.14160E+01/electron) - Virial Coefficient : -0.8492858975E+00 - - orbital energies: - 0.6504505E+00 ( 17.700eV) - 0.5832074E+00 ( 15.870eV) - 0.5819715E+00 ( 15.836eV) - 0.5695475E+00 ( 15.498eV) - 0.5531013E+00 ( 15.051eV) - 0.5343718E+00 ( 14.541eV) - 0.5232428E+00 ( 14.238eV) - 0.5156549E+00 ( 14.032eV) - 0.5029902E+00 ( 13.687eV) - 0.4889163E+00 ( 13.304eV) - 0.4758046E+00 ( 12.947eV) - 0.4734335E+00 ( 12.883eV) - 0.4574881E+00 ( 12.449eV) - 0.4342928E+00 ( 11.818eV) - 0.4319740E+00 ( 11.755eV) - 0.4220773E+00 ( 11.485eV) - 0.4066129E+00 ( 11.065eV) - 0.3941834E+00 ( 10.726eV) - 0.3894109E+00 ( 10.596eV) - 0.3740076E+00 ( 10.177eV) - 0.3614268E+00 ( 9.835eV) - 0.3379927E+00 ( 9.197eV) - 0.3220987E+00 ( 8.765eV) - 0.3167477E+00 ( 8.619eV) - 0.2991359E+00 ( 8.140eV) - 0.2933947E+00 ( 7.984eV) - 0.2922487E+00 ( 7.953eV) - 0.2651775E+00 ( 7.216eV) - 0.2513543E+00 ( 6.840eV) - 0.2298021E+00 ( 6.253eV) - 0.2030847E+00 ( 5.526eV) - 0.1785320E+00 ( 4.858eV) - 0.1763855E+00 ( 4.800eV) - 0.1442972E+00 ( 3.927eV) - 0.1379303E+00 ( 3.753eV) - 0.9003731E-01 ( 2.450eV) - -0.4518131E-01 ( -1.229eV) - -0.9493227E-01 ( -2.583eV) - -0.1412553E+00 ( -3.844eV) - -0.1455139E+00 ( -3.960eV) - -0.1650179E+00 ( -4.490eV) - -0.1722126E+00 ( -4.686eV) - -0.1801305E+00 ( -4.902eV) - -0.2277009E+00 ( -6.196eV) - -0.2588532E+00 ( -7.044eV) - -0.3085653E+00 ( -8.397eV) - -0.3325147E+00 ( -9.048eV) - -0.4284947E+00 ( -11.660eV) - - Total PSPW energy : -0.2087346744E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309853E+01 - main loop : 0.150385E+02 - epilogue : 0.378270E-01 - total : 0.181748E+02 - cputime/step: 0.156651E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119511E+00 0.124490E-02 - dot products : 0.285091E+01 0.296969E-01 - geodesic : 0.289265E+01 0.301318E-01 - ffm_dgemm : 0.529384E+00 0.551442E-02 - fmf_dgemm : 0.216149E+01 0.225156E-01 - m_diagonalize : 0.486145E-01 0.506401E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343052E+00 0.357346E-02 - local pseudopotentials : 0.590086E-03 0.614673E-05 - non-local pseudopotentials : 0.364268E+01 0.379446E-01 - hartree potentials : 0.134838E-01 0.140456E-03 - ion-ion interaction : 0.149528E+01 0.155758E-01 - structure factors : 0.116815E+00 0.121683E-02 - phase factors : 0.658035E-04 0.685453E-06 - masking and packing : 0.484714E+00 0.504910E-02 - queue fft : 0.453109E+01 0.471989E-01 - queue fft (serial) : 0.246340E+01 0.256604E-01 - queue fft (message passing): 0.171955E+01 0.179120E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:41 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.287 > - a2=< -0.032 10.985 -0.005 > - a3=< -1.377 -0.080 9.993 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.985 c= 10.088 - alpha= 90.460 beta= 95.358 gamma= 90.848 - omega= 732.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62578811 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087311632E+03 -0.77719E-05 0.13140E-02 - 20 -0.2087311765E+03 -0.11614E-06 0.40131E-06 - 30 -0.2087311768E+03 -0.35141E-08 0.44673E-08 - 40 -0.2087311768E+03 -0.86618E-09 0.10309E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:42:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087311768E+03 ( -0.99396E+01/ion) - total orbital energy: 0.2228588269E+02 ( 0.46429E+00/electron) - hartree energy : 0.4872736518E+02 ( 0.10152E+01/electron) - exc-corr energy : -0.5254574604E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1977000864E+03 ( -0.94143E+01/ion) - - kinetic (planewave) : 0.1480794489E+03 ( 0.30850E+01/electron) - V_local (planewave) : -0.1512879232E+03 ( -0.31518E+01/electron) - V_nl (planewave) : -0.4004235261E+01 ( -0.83422E-01/electron) - V_Coul (planewave) : 0.9745473035E+02 ( 0.20303E+01/electron) - V_xc. (planewave) : -0.6795613816E+02 ( -0.14158E+01/electron) - Virial Coefficient : -0.8495005023E+00 - - orbital energies: - 0.6496371E+00 ( 17.678eV) - 0.5825260E+00 ( 15.851eV) - 0.5816210E+00 ( 15.827eV) - 0.5692328E+00 ( 15.490eV) - 0.5523131E+00 ( 15.029eV) - 0.5337225E+00 ( 14.523eV) - 0.5227768E+00 ( 14.226eV) - 0.5151759E+00 ( 14.019eV) - 0.5023912E+00 ( 13.671eV) - 0.4884481E+00 ( 13.291eV) - 0.4758790E+00 ( 12.949eV) - 0.4733914E+00 ( 12.882eV) - 0.4565720E+00 ( 12.424eV) - 0.4339089E+00 ( 11.807eV) - 0.4313056E+00 ( 11.737eV) - 0.4215064E+00 ( 11.470eV) - 0.4057672E+00 ( 11.042eV) - 0.3933501E+00 ( 10.704eV) - 0.3891428E+00 ( 10.589eV) - 0.3733071E+00 ( 10.158eV) - 0.3617988E+00 ( 9.845eV) - 0.3375684E+00 ( 9.186eV) - 0.3217457E+00 ( 8.755eV) - 0.3161709E+00 ( 8.604eV) - 0.2990469E+00 ( 8.138eV) - 0.2933992E+00 ( 7.984eV) - 0.2920937E+00 ( 7.948eV) - 0.2649880E+00 ( 7.211eV) - 0.2511145E+00 ( 6.833eV) - 0.2296280E+00 ( 6.249eV) - 0.2026448E+00 ( 5.514eV) - 0.1780824E+00 ( 4.846eV) - 0.1762510E+00 ( 4.796eV) - 0.1439911E+00 ( 3.918eV) - 0.1375265E+00 ( 3.742eV) - 0.9015285E-01 ( 2.453eV) - -0.4571865E-01 ( -1.244eV) - -0.9574517E-01 ( -2.605eV) - -0.1420849E+00 ( -3.866eV) - -0.1461034E+00 ( -3.976eV) - -0.1647106E+00 ( -4.482eV) - -0.1718339E+00 ( -4.676eV) - -0.1809288E+00 ( -4.923eV) - -0.2285779E+00 ( -6.220eV) - -0.2592136E+00 ( -7.054eV) - -0.3090256E+00 ( -8.409eV) - -0.3326240E+00 ( -9.051eV) - -0.4286699E+00 ( -11.665eV) - - Total PSPW energy : -0.2087311768E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311194E+01 - main loop : 0.120802E+02 - epilogue : 0.410559E-01 - total : 0.152332E+02 - cputime/step: 0.154874E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.979345E-01 0.125557E-02 - dot products : 0.223698E+01 0.286793E-01 - geodesic : 0.220170E+01 0.282270E-01 - ffm_dgemm : 0.436161E+00 0.559181E-02 - fmf_dgemm : 0.177667E+01 0.227778E-01 - m_diagonalize : 0.402589E-01 0.516140E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279295E+00 0.358071E-02 - local pseudopotentials : 0.968218E-03 0.124130E-04 - non-local pseudopotentials : 0.296619E+01 0.380281E-01 - hartree potentials : 0.108898E-01 0.139612E-03 - ion-ion interaction : 0.120450E+01 0.154423E-01 - structure factors : 0.933762E-01 0.119713E-02 - phase factors : 0.619888E-04 0.794729E-06 - masking and packing : 0.397512E+00 0.509630E-02 - queue fft : 0.367865E+01 0.471622E-01 - queue fft (serial) : 0.200094E+01 0.256531E-01 - queue fft (message passing): 0.139456E+01 0.178790E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:42:56 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:42:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.284 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.998 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.093 - alpha= 90.472 beta= 95.389 gamma= 90.844 - omega= 733.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62565439 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:42:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087428922E+03 -0.45322E-05 0.61061E-03 - 20 -0.2087429001E+03 -0.65511E-07 0.25256E-06 - 30 -0.2087429003E+03 -0.13971E-08 0.27049E-08 - 40 -0.2087429003E+03 -0.68310E-09 0.15267E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087429003E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2225904785E+02 ( 0.46373E+00/electron) - hartree energy : 0.4876756507E+02 ( 0.10160E+01/electron) - exc-corr energy : -0.5254344981E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976442113E+03 ( -0.94116E+01/ion) - - kinetic (planewave) : 0.1480858713E+03 ( 0.30851E+01/electron) - V_local (planewave) : -0.1513961231E+03 ( -0.31541E+01/electron) - V_nl (planewave) : -0.4012552506E+01 ( -0.83595E-01/electron) - V_Coul (planewave) : 0.9753513014E+02 ( 0.20320E+01/electron) - V_xc. (planewave) : -0.6795327802E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8496882407E+00 - - orbital energies: - 0.6491801E+00 ( 17.665eV) - 0.5822982E+00 ( 15.845eV) - 0.5813997E+00 ( 15.821eV) - 0.5689954E+00 ( 15.483eV) - 0.5517457E+00 ( 15.014eV) - 0.5333413E+00 ( 14.513eV) - 0.5223449E+00 ( 14.214eV) - 0.5146690E+00 ( 14.005eV) - 0.5013871E+00 ( 13.644eV) - 0.4881473E+00 ( 13.283eV) - 0.4759982E+00 ( 12.953eV) - 0.4733633E+00 ( 12.881eV) - 0.4557689E+00 ( 12.402eV) - 0.4335324E+00 ( 11.797eV) - 0.4308470E+00 ( 11.724eV) - 0.4206828E+00 ( 11.447eV) - 0.4049622E+00 ( 11.020eV) - 0.3926499E+00 ( 10.685eV) - 0.3890045E+00 ( 10.585eV) - 0.3728132E+00 ( 10.145eV) - 0.3619298E+00 ( 9.849eV) - 0.3371486E+00 ( 9.174eV) - 0.3215376E+00 ( 8.750eV) - 0.3157268E+00 ( 8.591eV) - 0.2990284E+00 ( 8.137eV) - 0.2935804E+00 ( 7.989eV) - 0.2918646E+00 ( 7.942eV) - 0.2646974E+00 ( 7.203eV) - 0.2508709E+00 ( 6.827eV) - 0.2293983E+00 ( 6.242eV) - 0.2025106E+00 ( 5.511eV) - 0.1776598E+00 ( 4.834eV) - 0.1761709E+00 ( 4.794eV) - 0.1437213E+00 ( 3.911eV) - 0.1373689E+00 ( 3.738eV) - 0.9031491E-01 ( 2.458eV) - -0.4602114E-01 ( -1.252eV) - -0.9618069E-01 ( -2.617eV) - -0.1425201E+00 ( -3.878eV) - -0.1463624E+00 ( -3.983eV) - -0.1643940E+00 ( -4.473eV) - -0.1714053E+00 ( -4.664eV) - -0.1813422E+00 ( -4.935eV) - -0.2290840E+00 ( -6.234eV) - -0.2593417E+00 ( -7.057eV) - -0.3092305E+00 ( -8.415eV) - -0.3325734E+00 ( -9.050eV) - -0.4286813E+00 ( -11.665eV) - - Total PSPW energy : -0.2087429003E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315233E+01 - main loop : 0.116470E+02 - epilogue : 0.405500E-01 - total : 0.148399E+02 - cputime/step: 0.153250E+00 ( 76 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.931582E-01 0.122577E-02 - dot products : 0.227519E+01 0.299368E-01 - geodesic : 0.212272E+01 0.279305E-01 - ffm_dgemm : 0.408746E+00 0.537824E-02 - fmf_dgemm : 0.158509E+01 0.208564E-01 - m_diagonalize : 0.382490E-01 0.503277E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.273154E+00 0.359413E-02 - local pseudopotentials : 0.595093E-03 0.783017E-05 - non-local pseudopotentials : 0.286505E+01 0.376980E-01 - hartree potentials : 0.107150E-01 0.140987E-03 - ion-ion interaction : 0.119123E+01 0.156741E-01 - structure factors : 0.947661E-01 0.124692E-02 - phase factors : 0.538826E-04 0.708982E-06 - masking and packing : 0.372543E+00 0.490188E-02 - queue fft : 0.351858E+01 0.462971E-01 - queue fft (serial) : 0.193550E+01 0.254670E-01 - queue fft (message passing): 0.130326E+01 0.171482E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:43:11 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.281 > - a2=< -0.032 10.987 -0.007 > - a3=< -1.380 -0.082 10.004 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.026 0.000 0.624 > - lattice: a= 6.641 b= 10.987 c= 10.099 - alpha= 90.483 beta= 95.420 gamma= 90.840 - omega= 733.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62552059 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087418946E+03 -0.40514E-05 0.58610E-03 - 20 -0.2087419016E+03 -0.60523E-07 0.21234E-06 - 30 -0.2087419017E+03 -0.18119E-08 0.24474E-08 - 40 -0.2087419017E+03 -0.90111E-09 0.21392E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087419017E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2223353476E+02 ( 0.46320E+00/electron) - hartree energy : 0.4879575367E+02 ( 0.10166E+01/electron) - exc-corr energy : -0.5253873866E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1975881333E+03 ( -0.94090E+01/ion) - - kinetic (planewave) : 0.1480635067E+03 ( 0.30847E+01/electron) - V_local (planewave) : -0.1514684269E+03 ( -0.31556E+01/electron) - V_nl (planewave) : -0.4005863287E+01 ( -0.83455E-01/electron) - V_Coul (planewave) : 0.9759150734E+02 ( 0.20332E+01/electron) - V_xc. (planewave) : -0.6794718908E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8498378483E+00 - - orbital energies: - 0.6486705E+00 ( 17.651eV) - 0.5818636E+00 ( 15.833eV) - 0.5811350E+00 ( 15.814eV) - 0.5688148E+00 ( 15.478eV) - 0.5511963E+00 ( 14.999eV) - 0.5329533E+00 ( 14.503eV) - 0.5220347E+00 ( 14.205eV) - 0.5143566E+00 ( 13.996eV) - 0.5010299E+00 ( 13.634eV) - 0.4878559E+00 ( 13.275eV) - 0.4760289E+00 ( 12.954eV) - 0.4733314E+00 ( 12.880eV) - 0.4551568E+00 ( 12.386eV) - 0.4332735E+00 ( 11.790eV) - 0.4304141E+00 ( 11.712eV) - 0.4202609E+00 ( 11.436eV) - 0.4044123E+00 ( 11.005eV) - 0.3920718E+00 ( 10.669eV) - 0.3888138E+00 ( 10.580eV) - 0.3722461E+00 ( 10.129eV) - 0.3622044E+00 ( 9.856eV) - 0.3368657E+00 ( 9.167eV) - 0.3213177E+00 ( 8.744eV) - 0.3152084E+00 ( 8.577eV) - 0.2990079E+00 ( 8.136eV) - 0.2935500E+00 ( 7.988eV) - 0.2917532E+00 ( 7.939eV) - 0.2645615E+00 ( 7.199eV) - 0.2507229E+00 ( 6.823eV) - 0.2292486E+00 ( 6.238eV) - 0.2022181E+00 ( 5.503eV) - 0.1773716E+00 ( 4.827eV) - 0.1760928E+00 ( 4.792eV) - 0.1434369E+00 ( 3.903eV) - 0.1371046E+00 ( 3.731eV) - 0.9040527E-01 ( 2.460eV) - -0.4635392E-01 ( -1.261eV) - -0.9669878E-01 ( -2.631eV) - -0.1430597E+00 ( -3.893eV) - -0.1466835E+00 ( -3.991eV) - -0.1642379E+00 ( -4.469eV) - -0.1711272E+00 ( -4.657eV) - -0.1818669E+00 ( -4.949eV) - -0.2296531E+00 ( -6.249eV) - -0.2595803E+00 ( -7.064eV) - -0.3095293E+00 ( -8.423eV) - -0.3326387E+00 ( -9.052eV) - -0.4287929E+00 ( -11.668eV) - - Total PSPW energy : -0.2087419017E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316420E+01 - main loop : 0.115885E+02 - epilogue : 0.404792E-01 - total : 0.147931E+02 - cputime/step: 0.156601E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.948598E-01 0.128189E-02 - dot products : 0.217176E+01 0.293481E-01 - geodesic : 0.217778E+01 0.294294E-01 - ffm_dgemm : 0.415959E+00 0.562106E-02 - fmf_dgemm : 0.164738E+01 0.222619E-01 - m_diagonalize : 0.386579E-01 0.522404E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265728E+00 0.359093E-02 - local pseudopotentials : 0.631809E-03 0.853796E-05 - non-local pseudopotentials : 0.272865E+01 0.368737E-01 - hartree potentials : 0.103354E-01 0.139668E-03 - ion-ion interaction : 0.120707E+01 0.163118E-01 - structure factors : 0.934594E-01 0.126296E-02 - phase factors : 0.519753E-04 0.702368E-06 - masking and packing : 0.395705E+00 0.534736E-02 - queue fft : 0.354662E+01 0.479273E-01 - queue fft (serial) : 0.191095E+01 0.258237E-01 - queue fft (message passing): 0.135976E+01 0.183752E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:43:26 2011 <<< -warning: line search wanted E= -208.744805 found E= -208.734674 Flipped sign to alpha=-0.07 - - -------- - Step 41 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05938106 5.22260365 3.13518732 - 2 Si 14.0000 4.16420789 5.60391809 7.14110271 - 3 Si 14.0000 1.34888554 9.69108321 4.05048159 - 4 Si 14.0000 3.87470341 1.13543854 6.22580844 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.71811647 7.61513265 8.77009648 - 7 Mg 12.0000 4.50547248 3.21138910 1.50619355 - 8 O 8.0000 0.65504914 8.25366305 1.63407362 - 9 O 8.0000 4.56853981 2.57285870 8.64221641 - 10 O 8.0000 3.64557105 6.72221781 3.86683727 - 11 O 8.0000 1.57801790 4.10430394 6.40945277 - 12 O 8.0000 1.70862768 4.50980351 0.26510835 - 13 O 8.0000 3.51496127 6.31671824 10.01118169 - 14 O 8.0000 1.38136089 1.49548746 2.63350650 - 15 O 8.0000 3.84222806 9.33103429 7.64278353 - 16 O 8.0000 4.40730273 10.51581738 3.57906557 - 17 O 8.0000 0.81628622 0.31070436 6.69722446 - 18 O 8.0000 0.05205398 7.28370680 5.51775666 - 19 O 8.0000 5.17153497 3.54281494 4.75853337 - 20 H 1.0000 4.76801632 8.28298136 4.11254000 - 21 H 1.0000 0.45557263 2.54354038 6.16375004 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.284 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.998 > - a= 6.641 b= 10.986 c= 10.093 - alpha= 90.472 beta= 95.389 gamma= 90.844 - omega= 733.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996274426594 48.00000000000000 3.7255734056884648E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.284 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.998 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.093 - alpha= 90.472 beta= 95.389 gamma= 90.844 - omega= 733.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62565439 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087428941E+03 -0.35148E-05 0.58549E-03 - 20 -0.2087429002E+03 -0.52699E-07 0.18247E-06 - 30 -0.2087429003E+03 -0.16205E-08 0.20239E-08 - 40 -0.2087429003E+03 -0.76064E-09 0.17795E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:43:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087429003E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2225906143E+02 ( 0.46373E+00/electron) - hartree energy : 0.4876757864E+02 ( 0.10160E+01/electron) - exc-corr energy : -0.5254345105E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976442113E+03 ( -0.94116E+01/ion) - - kinetic (planewave) : 0.1480858769E+03 ( 0.30851E+01/electron) - V_local (planewave) : -0.1513961402E+03 ( -0.31541E+01/electron) - V_nl (planewave) : -0.4012553382E+01 ( -0.83595E-01/electron) - V_Coul (planewave) : 0.9753515729E+02 ( 0.20320E+01/electron) - V_xc. (planewave) : -0.6795327926E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8496881547E+00 - - orbital energies: - 0.6491814E+00 ( 17.665eV) - 0.5822984E+00 ( 15.845eV) - 0.5814004E+00 ( 15.821eV) - 0.5689962E+00 ( 15.483eV) - 0.5517464E+00 ( 15.014eV) - 0.5333411E+00 ( 14.513eV) - 0.5223454E+00 ( 14.214eV) - 0.5146689E+00 ( 14.005eV) - 0.5013867E+00 ( 13.644eV) - 0.4881478E+00 ( 13.283eV) - 0.4759985E+00 ( 12.953eV) - 0.4733635E+00 ( 12.881eV) - 0.4557690E+00 ( 12.402eV) - 0.4335324E+00 ( 11.797eV) - 0.4308475E+00 ( 11.724eV) - 0.4206823E+00 ( 11.447eV) - 0.4049622E+00 ( 11.020eV) - 0.3926500E+00 ( 10.685eV) - 0.3890046E+00 ( 10.585eV) - 0.3728130E+00 ( 10.145eV) - 0.3619301E+00 ( 9.849eV) - 0.3371480E+00 ( 9.174eV) - 0.3215382E+00 ( 8.750eV) - 0.3157270E+00 ( 8.591eV) - 0.2990284E+00 ( 8.137eV) - 0.2935802E+00 ( 7.989eV) - 0.2918650E+00 ( 7.942eV) - 0.2646968E+00 ( 7.203eV) - 0.2508713E+00 ( 6.827eV) - 0.2293976E+00 ( 6.242eV) - 0.2025110E+00 ( 5.511eV) - 0.1776601E+00 ( 4.834eV) - 0.1761702E+00 ( 4.794eV) - 0.1437216E+00 ( 3.911eV) - 0.1373693E+00 ( 3.738eV) - 0.9031508E-01 ( 2.458eV) - -0.4601982E-01 ( -1.252eV) - -0.9618086E-01 ( -2.617eV) - -0.1425201E+00 ( -3.878eV) - -0.1463620E+00 ( -3.983eV) - -0.1643937E+00 ( -4.473eV) - -0.1714050E+00 ( -4.664eV) - -0.1813425E+00 ( -4.935eV) - -0.2290833E+00 ( -6.234eV) - -0.2593421E+00 ( -7.057eV) - -0.3092310E+00 ( -8.415eV) - -0.3325733E+00 ( -9.050eV) - -0.4286811E+00 ( -11.665eV) - - Total PSPW energy : -0.2087429003E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00170 0.00318 -0.00851 ) - 2 Si ( -0.00170 -0.00318 0.00851 ) - 3 Si ( -0.01004 0.00259 0.02909 ) - 4 Si ( 0.01004 -0.00259 -0.02909 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02577 0.02174 0.00681 ) - 7 Mg ( -0.02577 -0.02174 -0.00681 ) - 8 O ( -0.01095 0.00071 -0.00312 ) - 9 O ( 0.01095 -0.00071 0.00312 ) - 10 O ( -0.01398 -0.01396 0.02797 ) - 11 O ( 0.01398 0.01396 -0.02797 ) - 12 O ( 0.00596 -0.00123 0.03032 ) - 13 O ( -0.00596 0.00123 -0.03032 ) - 14 O ( 0.00901 -0.00552 -0.01052 ) - 15 O ( -0.00901 0.00552 0.01052 ) - 16 O ( 0.00606 -0.00004 -0.01757 ) - 17 O ( -0.00606 0.00004 0.01757 ) - 18 O ( 0.00189 0.02321 0.03463 ) - 19 O ( -0.00189 -0.02321 -0.03463 ) - 20 H ( -0.00608 -0.00502 -0.02552 ) - 21 H ( 0.00608 0.00502 0.02552 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.122515E+00 - |F|/nion = 0.583403E-02 - max|Fatom|= 0.417377E-01 ( 2.146eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00204 0.01593 -0.07784 ) - ( 0.01653 0.00887 -0.05208 ) - ( -0.09971 -0.04705 0.08549 ) - =================================================== - |S| = 0.16984E+00 - pressure = 0.321E-01 au - = 0.945E+01 Mbar - = 0.945E+03 GPa - = 0.933E+07 atm - - - dE/da = -0.00243 - dE/db = 0.00885 - dE/dc = 0.09573 - dE/dalpha = 0.52623 - dE/dbeta = 0.66211 - dE/dgamma = -0.10350 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314555E+01 - main loop : 0.160385E+02 - epilogue : 0.407319E-01 - total : 0.192248E+02 - cputime/step: 0.216737E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.118494E+00 0.160126E-02 - dot products : 0.239071E+01 0.323068E-01 - geodesic : 0.199323E+01 0.269355E-01 - ffm_dgemm : 0.406013E+00 0.548667E-02 - fmf_dgemm : 0.157009E+01 0.212175E-01 - m_diagonalize : 0.377159E-01 0.509674E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264900E+00 0.357974E-02 - local pseudopotentials : 0.541496E-02 0.731752E-04 - non-local pseudopotentials : 0.314040E+01 0.424378E-01 - hartree potentials : 0.106316E-01 0.143670E-03 - ion-ion interaction : 0.214787E+01 0.290253E-01 - structure factors : 0.111820E+00 0.151107E-02 - phase factors : 0.600815E-04 0.811912E-06 - masking and packing : 0.371671E+00 0.502259E-02 - queue fft : 0.341858E+01 0.461970E-01 - queue fft (serial) : 0.188686E+01 0.254981E-01 - queue fft (message passing): 0.126001E+01 0.170272E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:43:45 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 41 -208.74290026 -5.7D-04 0.34179 0.14210 0.00042 0.00268 3185.1 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:43:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969589555585 48.00000000000000 3.0410444415451821E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.307 > - a2=< -0.034 10.981 0.001 > - a3=< -1.365 -0.073 9.954 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.627 > - lattice: a= 6.642 b= 10.981 c= 10.047 - alpha= 90.389 beta= 95.154 gamma= 90.870 - omega= 729.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62673120 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:43:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087331364E+03 -0.36585E-03 0.60975E-01 - 20 -0.2087337721E+03 -0.54919E-05 0.19319E-04 - 30 -0.2087337837E+03 -0.15596E-06 0.19738E-06 - 40 -0.2087337841E+03 -0.46667E-08 0.98567E-08 - 50 -0.2087337841E+03 -0.84415E-09 0.15657E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087337841E+03 ( -0.99397E+01/ion) - total orbital energy: 0.2247318947E+02 ( 0.46819E+00/electron) - hartree energy : 0.4861484851E+02 ( 0.10128E+01/electron) - exc-corr energy : -0.5258088265E+02 ( -0.10954E+01/electron) - ion-ion energy : -0.1980133409E+03 ( -0.94292E+01/ion) - - kinetic (planewave) : 0.1482587273E+03 ( 0.30887E+01/electron) - V_local (planewave) : -0.1509410074E+03 ( -0.31446E+01/electron) - V_nl (planewave) : -0.4072128958E+01 ( -0.84836E-01/electron) - V_Coul (planewave) : 0.9722969701E+02 ( 0.20256E+01/electron) - V_xc. (planewave) : -0.6800209849E+02 ( -0.14167E+01/electron) - Virial Coefficient : -0.8484191125E+00 - - orbital energies: - 0.6534076E+00 ( 17.780eV) - 0.5865222E+00 ( 15.960eV) - 0.5832439E+00 ( 15.871eV) - 0.5701856E+00 ( 15.516eV) - 0.5555546E+00 ( 15.118eV) - 0.5380683E+00 ( 14.642eV) - 0.5253589E+00 ( 14.296eV) - 0.5184823E+00 ( 14.109eV) - 0.5057659E+00 ( 13.763eV) - 0.4915255E+00 ( 13.375eV) - 0.4742647E+00 ( 12.906eV) - 0.4723744E+00 ( 12.854eV) - 0.4619376E+00 ( 12.570eV) - 0.4353245E+00 ( 11.846eV) - 0.4348393E+00 ( 11.833eV) - 0.4244111E+00 ( 11.549eV) - 0.4109495E+00 ( 11.183eV) - 0.3985592E+00 ( 10.845eV) - 0.3906244E+00 ( 10.630eV) - 0.3768357E+00 ( 10.254eV) - 0.3594638E+00 ( 9.782eV) - 0.3398935E+00 ( 9.249eV) - 0.3236790E+00 ( 8.808eV) - 0.3192754E+00 ( 8.688eV) - 0.2992954E+00 ( 8.144eV) - 0.2923075E+00 ( 7.954eV) - 0.2921336E+00 ( 7.949eV) - 0.2654191E+00 ( 7.222eV) - 0.2528902E+00 ( 6.882eV) - 0.2302256E+00 ( 6.265eV) - 0.2047128E+00 ( 5.571eV) - 0.1813157E+00 ( 4.934eV) - 0.1768417E+00 ( 4.812eV) - 0.1451066E+00 ( 3.949eV) - 0.1396401E+00 ( 3.800eV) - 0.8906427E-01 ( 2.424eV) - -0.4284768E-01 ( -1.166eV) - -0.9152998E-01 ( -2.491eV) - -0.1375181E+00 ( -3.742eV) - -0.1429164E+00 ( -3.889eV) - -0.1677078E+00 ( -4.564eV) - -0.1738897E+00 ( -4.732eV) - -0.1776481E+00 ( -4.834eV) - -0.2236868E+00 ( -6.087eV) - -0.2580881E+00 ( -7.023eV) - -0.3067492E+00 ( -8.347eV) - -0.3323770E+00 ( -9.045eV) - -0.4279456E+00 ( -11.645eV) - - Total PSPW energy : -0.2087337841E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311577E+01 - main loop : 0.160287E+02 - epilogue : 0.405221E-01 - total : 0.191850E+02 - cputime/step: 0.154122E+00 ( 104 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.128084E+00 0.123158E-02 - dot products : 0.308861E+01 0.296982E-01 - geodesic : 0.310415E+01 0.298476E-01 - ffm_dgemm : 0.578046E+00 0.555813E-02 - fmf_dgemm : 0.229625E+01 0.220793E-01 - m_diagonalize : 0.533345E-01 0.512831E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.372503E+00 0.358176E-02 - local pseudopotentials : 0.660181E-03 0.634789E-05 - non-local pseudopotentials : 0.382592E+01 0.367877E-01 - hartree potentials : 0.142717E-01 0.137228E-03 - ion-ion interaction : 0.150747E+01 0.144949E-01 - structure factors : 0.119935E+00 0.115322E-02 - phase factors : 0.538826E-04 0.518102E-06 - masking and packing : 0.541045E+00 0.520236E-02 - queue fft : 0.494194E+01 0.475186E-01 - queue fft (serial) : 0.267310E+01 0.257028E-01 - queue fft (message passing): 0.189271E+01 0.181991E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:44:04 2011 <<< - Line search: - step= 1.00 grad=-2.4D-02 hess= 3.3D-02 energy= -208.733784 mode=bracket - new step= 0.36 predicted energy= -208.747335 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.293 > - a2=< -0.033 10.984 -0.004 > - a3=< -1.374 -0.078 9.982 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.028 0.000 0.626 > - lattice: a= 6.641 b= 10.984 c= 10.076 - alpha= 90.442 beta= 95.304 gamma= 90.853 - omega= 731.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62604719 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087338668E+03 -0.16138E-03 0.24631E-01 - 20 -0.2087341459E+03 -0.24292E-05 0.84916E-05 - 30 -0.2087341511E+03 -0.73149E-07 0.92069E-07 - 40 -0.2087341513E+03 -0.23269E-08 0.46348E-08 - 50 -0.2087341513E+03 -0.82521E-09 0.41973E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087341513E+03 ( -0.99397E+01/ion) - total orbital energy: 0.2233856286E+02 ( 0.46539E+00/electron) - hartree energy : 0.4870451123E+02 ( 0.10147E+01/electron) - exc-corr energy : -0.5255550440E+02 ( -0.10949E+01/electron) - ion-ion energy : -0.1977816882E+03 ( -0.94182E+01/ion) - - kinetic (planewave) : 0.1481312950E+03 ( 0.30861E+01/electron) - V_local (planewave) : -0.1512058960E+03 ( -0.31501E+01/electron) - V_nl (planewave) : -0.4026868970E+01 ( -0.83893E-01/electron) - V_Coul (planewave) : 0.9740902247E+02 ( 0.20294E+01/electron) - V_xc. (planewave) : -0.6796898965E+02 ( -0.14160E+01/electron) - Virial Coefficient : -0.8491975455E+00 - - orbital energies: - 0.6506700E+00 ( 17.706eV) - 0.5837027E+00 ( 15.883eV) - 0.5820677E+00 ( 15.839eV) - 0.5694268E+00 ( 15.495eV) - 0.5531857E+00 ( 15.053eV) - 0.5349830E+00 ( 14.558eV) - 0.5236038E+00 ( 14.248eV) - 0.5162797E+00 ( 14.049eV) - 0.5033362E+00 ( 13.697eV) - 0.4893189E+00 ( 13.315eV) - 0.4755243E+00 ( 12.940eV) - 0.4731255E+00 ( 12.875eV) - 0.4581201E+00 ( 12.466eV) - 0.4342969E+00 ( 11.818eV) - 0.4323016E+00 ( 11.764eV) - 0.4221862E+00 ( 11.488eV) - 0.4070920E+00 ( 11.078eV) - 0.3948688E+00 ( 10.745eV) - 0.3895282E+00 ( 10.600eV) - 0.3742929E+00 ( 10.185eV) - 0.3609448E+00 ( 9.822eV) - 0.3380737E+00 ( 9.200eV) - 0.3222716E+00 ( 8.770eV) - 0.3170266E+00 ( 8.627eV) - 0.2990785E+00 ( 8.138eV) - 0.2931019E+00 ( 7.976eV) - 0.2921779E+00 ( 7.951eV) - 0.2650532E+00 ( 7.213eV) - 0.2515848E+00 ( 6.846eV) - 0.2298039E+00 ( 6.253eV) - 0.2032707E+00 ( 5.531eV) - 0.1790387E+00 ( 4.872eV) - 0.1763084E+00 ( 4.798eV) - 0.1443130E+00 ( 3.927eV) - 0.1381663E+00 ( 3.760eV) - 0.8980325E-01 ( 2.444eV) - -0.4487636E-01 ( -1.221eV) - -0.9456811E-01 ( -2.573eV) - -0.1407395E+00 ( -3.830eV) - -0.1453101E+00 ( -3.954eV) - -0.1654329E+00 ( -4.502eV) - -0.1727784E+00 ( -4.702eV) - -0.1796496E+00 ( -4.889eV) - -0.2270946E+00 ( -6.180eV) - -0.2588694E+00 ( -7.044eV) - -0.3083683E+00 ( -8.391eV) - -0.3325253E+00 ( -9.049eV) - -0.4284344E+00 ( -11.658eV) - - Total PSPW energy : -0.2087341513E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312699E+01 - main loop : 0.151470E+02 - epilogue : 0.368848E-01 - total : 0.183109E+02 - cputime/step: 0.156155E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.120327E+00 0.124048E-02 - dot products : 0.291084E+01 0.300087E-01 - geodesic : 0.294664E+01 0.303777E-01 - ffm_dgemm : 0.552473E+00 0.569559E-02 - fmf_dgemm : 0.219907E+01 0.226709E-01 - m_diagonalize : 0.516477E-01 0.532450E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346684E+00 0.357406E-02 - local pseudopotentials : 0.570059E-03 0.587690E-05 - non-local pseudopotentials : 0.364043E+01 0.375302E-01 - hartree potentials : 0.139339E-01 0.143648E-03 - ion-ion interaction : 0.149076E+01 0.153686E-01 - structure factors : 0.118206E+00 0.121861E-02 - phase factors : 0.576973E-04 0.594817E-06 - masking and packing : 0.484461E+00 0.499444E-02 - queue fft : 0.456297E+01 0.470409E-01 - queue fft (serial) : 0.248478E+01 0.256163E-01 - queue fft (message passing): 0.172854E+01 0.178200E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:44:23 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.286 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.377 -0.081 9.994 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.089 - alpha= 90.464 beta= 95.368 gamma= 90.846 - omega= 732.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62575269 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087308612E+03 -0.29885E-04 0.45365E-02 - 20 -0.2087309126E+03 -0.43606E-06 0.15486E-05 - 30 -0.2087309136E+03 -0.12925E-07 0.16447E-07 - 40 -0.2087309136E+03 -0.84073E-09 0.71173E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087309136E+03 ( -0.99396E+01/ion) - total orbital energy: 0.2227990386E+02 ( 0.46416E+00/electron) - hartree energy : 0.4874197336E+02 ( 0.10155E+01/electron) - exc-corr energy : -0.5254446932E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976789203E+03 ( -0.94133E+01/ion) - - kinetic (planewave) : 0.1480731856E+03 ( 0.30849E+01/electron) - V_local (planewave) : -0.1513192197E+03 ( -0.31525E+01/electron) - V_nl (planewave) : -0.4003463260E+01 ( -0.83405E-01/electron) - V_Coul (planewave) : 0.9748394671E+02 ( 0.20309E+01/electron) - V_xc. (planewave) : -0.6795454553E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8495345138E+00 - - orbital energies: - 0.6495082E+00 ( 17.674eV) - 0.5824969E+00 ( 15.851eV) - 0.5815492E+00 ( 15.825eV) - 0.5691437E+00 ( 15.487eV) - 0.5521368E+00 ( 15.025eV) - 0.5336908E+00 ( 14.523eV) - 0.5227024E+00 ( 14.224eV) - 0.5151340E+00 ( 14.018eV) - 0.5023239E+00 ( 13.669eV) - 0.4884165E+00 ( 13.291eV) - 0.4758376E+00 ( 12.948eV) - 0.4732968E+00 ( 12.879eV) - 0.4565111E+00 ( 12.422eV) - 0.4338081E+00 ( 11.805eV) - 0.4312048E+00 ( 11.734eV) - 0.4213887E+00 ( 11.467eV) - 0.4056816E+00 ( 11.039eV) - 0.3933081E+00 ( 10.703eV) - 0.3891096E+00 ( 10.588eV) - 0.3732069E+00 ( 10.156eV) - 0.3617860E+00 ( 9.845eV) - 0.3374799E+00 ( 9.183eV) - 0.3217026E+00 ( 8.754eV) - 0.3160860E+00 ( 8.601eV) - 0.2989818E+00 ( 8.136eV) - 0.2933463E+00 ( 7.982eV) - 0.2920288E+00 ( 7.947eV) - 0.2649154E+00 ( 7.209eV) - 0.2511043E+00 ( 6.833eV) - 0.2295948E+00 ( 6.248eV) - 0.2025850E+00 ( 5.513eV) - 0.1780893E+00 ( 4.846eV) - 0.1761987E+00 ( 4.795eV) - 0.1439372E+00 ( 3.917eV) - 0.1374838E+00 ( 3.741eV) - 0.9013102E-01 ( 2.453eV) - -0.4576971E-01 ( -1.245eV) - -0.9585349E-01 ( -2.608eV) - -0.1421592E+00 ( -3.868eV) - -0.1462002E+00 ( -3.978eV) - -0.1647227E+00 ( -4.482eV) - -0.1718751E+00 ( -4.677eV) - -0.1810036E+00 ( -4.925eV) - -0.2286425E+00 ( -6.222eV) - -0.2592991E+00 ( -7.056eV) - -0.3090867E+00 ( -8.411eV) - -0.3326498E+00 ( -9.052eV) - -0.4286925E+00 ( -11.665eV) - - Total PSPW energy : -0.2087309136E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310660E+01 - main loop : 0.134596E+02 - epilogue : 0.406229E-01 - total : 0.166069E+02 - cputime/step: 0.154709E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.110464E+00 0.126970E-02 - dot products : 0.253530E+01 0.291414E-01 - geodesic : 0.268364E+01 0.308464E-01 - ffm_dgemm : 0.501564E+00 0.576510E-02 - fmf_dgemm : 0.201182E+01 0.231244E-01 - m_diagonalize : 0.455325E-01 0.523362E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.312248E+00 0.358906E-02 - local pseudopotentials : 0.581980E-03 0.668942E-05 - non-local pseudopotentials : 0.316175E+01 0.363420E-01 - hartree potentials : 0.118372E-01 0.136060E-03 - ion-ion interaction : 0.120481E+01 0.138484E-01 - structure factors : 0.959258E-01 0.110260E-02 - phase factors : 0.610352E-04 0.701554E-06 - masking and packing : 0.469044E+00 0.539131E-02 - queue fft : 0.417266E+01 0.479616E-01 - queue fft (serial) : 0.224947E+01 0.258560E-01 - queue fft (message passing): 0.161272E+01 0.185371E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:44:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.282 > - a2=< -0.032 10.987 -0.007 > - a3=< -1.380 -0.082 10.002 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.006 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.987 c= 10.097 - alpha= 90.479 beta= 95.411 gamma= 90.842 - omega= 733.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62555602 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087406213E+03 -0.14261E-04 0.20450E-02 - 20 -0.2087406457E+03 -0.20796E-06 0.76045E-06 - 30 -0.2087406461E+03 -0.53606E-08 0.79301E-08 - 40 -0.2087406462E+03 -0.58874E-09 0.22431E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:44:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087406462E+03 ( -0.99400E+01/ion) - total orbital energy: 0.2223956003E+02 ( 0.46332E+00/electron) - hartree energy : 0.4877959239E+02 ( 0.10162E+01/electron) - exc-corr energy : -0.5253969187E+02 ( -0.10946E+01/electron) - ion-ion energy : -0.1976092752E+03 ( -0.94100E+01/ion) - - kinetic (planewave) : 0.1480644139E+03 ( 0.30847E+01/electron) - V_local (planewave) : -0.1514328353E+03 ( -0.31549E+01/electron) - V_nl (planewave) : -0.4002850150E+01 ( -0.83393E-01/electron) - V_Coul (planewave) : 0.9755918478E+02 ( 0.20325E+01/electron) - V_xc. (planewave) : -0.6794835324E+02 ( -0.14156E+01/electron) - Virial Coefficient : -0.8497980748E+00 - - orbital energies: - 0.6487716E+00 ( 17.654eV) - 0.5818774E+00 ( 15.834eV) - 0.5812442E+00 ( 15.817eV) - 0.5688785E+00 ( 15.480eV) - 0.5513894E+00 ( 15.004eV) - 0.5329670E+00 ( 14.503eV) - 0.5221077E+00 ( 14.207eV) - 0.5143861E+00 ( 13.997eV) - 0.5010737E+00 ( 13.635eV) - 0.4878855E+00 ( 13.276eV) - 0.4760501E+00 ( 12.954eV) - 0.4734051E+00 ( 12.882eV) - 0.4552106E+00 ( 12.387eV) - 0.4333703E+00 ( 11.793eV) - 0.4305025E+00 ( 11.715eV) - 0.4204280E+00 ( 11.441eV) - 0.4044922E+00 ( 11.007eV) - 0.3921315E+00 ( 10.671eV) - 0.3888579E+00 ( 10.581eV) - 0.3724468E+00 ( 10.135eV) - 0.3622010E+00 ( 9.856eV) - 0.3369778E+00 ( 9.170eV) - 0.3213451E+00 ( 8.744eV) - 0.3154341E+00 ( 8.583eV) - 0.2990583E+00 ( 8.138eV) - 0.2935931E+00 ( 7.989eV) - 0.2918083E+00 ( 7.941eV) - 0.2646419E+00 ( 7.201eV) - 0.2507315E+00 ( 6.823eV) - 0.2293013E+00 ( 6.240eV) - 0.2022736E+00 ( 5.504eV) - 0.1773596E+00 ( 4.826eV) - 0.1761547E+00 ( 4.793eV) - 0.1435550E+00 ( 3.906eV) - 0.1371385E+00 ( 3.732eV) - 0.9041669E-01 ( 2.460eV) - -0.4632673E-01 ( -1.261eV) - -0.9660781E-01 ( -2.629eV) - -0.1429998E+00 ( -3.891eV) - -0.1466140E+00 ( -3.990eV) - -0.1642364E+00 ( -4.469eV) - -0.1711031E+00 ( -4.656eV) - -0.1818083E+00 ( -4.947eV) - -0.2296090E+00 ( -6.248eV) - -0.2595044E+00 ( -7.062eV) - -0.3094731E+00 ( -8.421eV) - -0.3326247E+00 ( -9.051eV) - -0.4287790E+00 ( -11.668eV) - - Total PSPW energy : -0.2087406462E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312019E+01 - main loop : 0.128810E+02 - epilogue : 0.369148E-01 - total : 0.160381E+02 - cputime/step: 0.151541E+00 ( 85 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.105129E+00 0.123681E-02 - dot products : 0.251926E+01 0.296383E-01 - geodesic : 0.245119E+01 0.288375E-01 - ffm_dgemm : 0.464584E+00 0.546569E-02 - fmf_dgemm : 0.180604E+01 0.212476E-01 - m_diagonalize : 0.428605E-01 0.504241E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304103E+00 0.357768E-02 - local pseudopotentials : 0.630140E-03 0.741342E-05 - non-local pseudopotentials : 0.308929E+01 0.363446E-01 - hartree potentials : 0.118895E-01 0.139876E-03 - ion-ion interaction : 0.119810E+01 0.140954E-01 - structure factors : 0.980024E-01 0.115297E-02 - phase factors : 0.619888E-04 0.729280E-06 - masking and packing : 0.431276E+00 0.507384E-02 - queue fft : 0.398242E+01 0.468520E-01 - queue fft (serial) : 0.217611E+01 0.256013E-01 - queue fft (message passing): 0.149425E+01 0.175794E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:44:55 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:44:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991106202076 48.00000000000001 8.8937979235481635E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.286 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.377 -0.081 9.994 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.089 - alpha= 90.464 beta= 95.368 gamma= 90.846 - omega= 732.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62575269 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:44:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087309929E+03 -0.11377E-04 0.18071E-02 - 20 -0.2087310125E+03 -0.16625E-06 0.60901E-06 - 30 -0.2087310129E+03 -0.39852E-08 0.62017E-08 - 40 -0.2087310129E+03 -0.99671E-09 0.10785E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087310129E+03 ( -0.99396E+01/ion) - total orbital energy: 0.2227881754E+02 ( 0.46414E+00/electron) - hartree energy : 0.4872720515E+02 ( 0.10152E+01/electron) - exc-corr energy : -0.5254449523E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976926454E+03 ( -0.94139E+01/ion) - - kinetic (planewave) : 0.1480725664E+03 ( 0.30848E+01/electron) - V_local (planewave) : -0.1512910175E+03 ( -0.31519E+01/electron) - V_nl (planewave) : -0.4002626319E+01 ( -0.83388E-01/electron) - V_Coul (planewave) : 0.9745441030E+02 ( 0.20303E+01/electron) - V_xc. (planewave) : -0.6795451531E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8495412210E+00 - - orbital energies: - 0.6493500E+00 ( 17.670eV) - 0.5824074E+00 ( 15.848eV) - 0.5815699E+00 ( 15.825eV) - 0.5691986E+00 ( 15.489eV) - 0.5522138E+00 ( 15.027eV) - 0.5335809E+00 ( 14.520eV) - 0.5226272E+00 ( 14.222eV) - 0.5150526E+00 ( 14.015eV) - 0.5022768E+00 ( 13.668eV) - 0.4883955E+00 ( 13.290eV) - 0.4757918E+00 ( 12.947eV) - 0.4732825E+00 ( 12.879eV) - 0.4565607E+00 ( 12.424eV) - 0.4338476E+00 ( 11.806eV) - 0.4311815E+00 ( 11.733eV) - 0.4213743E+00 ( 11.466eV) - 0.4056573E+00 ( 11.039eV) - 0.3933196E+00 ( 10.703eV) - 0.3890782E+00 ( 10.587eV) - 0.3731492E+00 ( 10.154eV) - 0.3618137E+00 ( 9.846eV) - 0.3374435E+00 ( 9.182eV) - 0.3217578E+00 ( 8.756eV) - 0.3161172E+00 ( 8.602eV) - 0.2990002E+00 ( 8.136eV) - 0.2933553E+00 ( 7.983eV) - 0.2920497E+00 ( 7.947eV) - 0.2648932E+00 ( 7.208eV) - 0.2511220E+00 ( 6.833eV) - 0.2295642E+00 ( 6.247eV) - 0.2026202E+00 ( 5.514eV) - 0.1781154E+00 ( 4.847eV) - 0.1761485E+00 ( 4.793eV) - 0.1439633E+00 ( 3.917eV) - 0.1375345E+00 ( 3.743eV) - 0.9013279E-01 ( 2.453eV) - -0.4591645E-01 ( -1.249eV) - -0.9589017E-01 ( -2.609eV) - -0.1422523E+00 ( -3.871eV) - -0.1461603E+00 ( -3.977eV) - -0.1647475E+00 ( -4.483eV) - -0.1718769E+00 ( -4.677eV) - -0.1809275E+00 ( -4.923eV) - -0.2286448E+00 ( -6.222eV) - -0.2593286E+00 ( -7.057eV) - -0.3091307E+00 ( -8.412eV) - -0.3325913E+00 ( -9.050eV) - -0.4286716E+00 ( -11.665eV) - - Total PSPW energy : -0.2087310129E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312498E+01 - main loop : 0.123097E+02 - epilogue : 0.408680E-01 - total : 0.154756E+02 - cputime/step: 0.153872E+00 ( 80 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.101118E+00 0.126397E-02 - dot products : 0.228002E+01 0.285003E-01 - geodesic : 0.223104E+01 0.278879E-01 - ffm_dgemm : 0.438123E+00 0.547654E-02 - fmf_dgemm : 0.179388E+01 0.224234E-01 - m_diagonalize : 0.398724E-01 0.498405E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.288368E+00 0.360460E-02 - local pseudopotentials : 0.633955E-03 0.792444E-05 - non-local pseudopotentials : 0.302139E+01 0.377674E-01 - hartree potentials : 0.110717E-01 0.138396E-03 - ion-ion interaction : 0.119874E+01 0.149843E-01 - structure factors : 0.951729E-01 0.118966E-02 - phase factors : 0.679493E-04 0.849366E-06 - masking and packing : 0.412514E+00 0.515643E-02 - queue fft : 0.378896E+01 0.473619E-01 - queue fft (serial) : 0.205520E+01 0.256901E-01 - queue fft (message passing): 0.144498E+01 0.180622E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:45:11 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:11 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.286 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.377 -0.081 9.994 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.089 - alpha= 90.464 beta= 95.368 gamma= 90.846 - omega= 732.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62575269 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087311941E+03 -0.56753E-06 0.14265E-03 - 20 -0.2087311952E+03 -0.11365E-07 0.40860E-07 - 30 -0.2087311952E+03 -0.63393E-09 0.63092E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087311952E+03 ( -0.99396E+01/ion) - total orbital energy: 0.2227661735E+02 ( 0.46410E+00/electron) - hartree energy : 0.4869776682E+02 ( 0.10145E+01/electron) - exc-corr energy : -0.5254455059E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1977199560E+03 ( -0.94152E+01/ion) - - kinetic (planewave) : 0.1480713842E+03 ( 0.30848E+01/electron) - V_local (planewave) : -0.1512348645E+03 ( -0.31507E+01/electron) - V_nl (planewave) : -0.4000975104E+01 ( -0.83354E-01/electron) - V_Coul (planewave) : 0.9739553363E+02 ( 0.20291E+01/electron) - V_xc. (planewave) : -0.6795446083E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8495548787E+00 - - orbital energies: - 0.6490313E+00 ( 17.661eV) - 0.5822281E+00 ( 15.843eV) - 0.5816097E+00 ( 15.827eV) - 0.5693065E+00 ( 15.492eV) - 0.5523670E+00 ( 15.031eV) - 0.5333625E+00 ( 14.514eV) - 0.5224761E+00 ( 14.217eV) - 0.5148893E+00 ( 14.011eV) - 0.5021838E+00 ( 13.665eV) - 0.4883538E+00 ( 13.289eV) - 0.4756987E+00 ( 12.945eV) - 0.4732536E+00 ( 12.878eV) - 0.4566601E+00 ( 12.426eV) - 0.4339295E+00 ( 11.808eV) - 0.4311344E+00 ( 11.732eV) - 0.4213444E+00 ( 11.465eV) - 0.4056097E+00 ( 11.037eV) - 0.3933419E+00 ( 10.703eV) - 0.3890139E+00 ( 10.586eV) - 0.3730339E+00 ( 10.151eV) - 0.3618688E+00 ( 9.847eV) - 0.3373716E+00 ( 9.180eV) - 0.3218682E+00 ( 8.759eV) - 0.3161778E+00 ( 8.604eV) - 0.2990369E+00 ( 8.137eV) - 0.2933737E+00 ( 7.983eV) - 0.2920899E+00 ( 7.948eV) - 0.2648500E+00 ( 7.207eV) - 0.2511565E+00 ( 6.834eV) - 0.2295044E+00 ( 6.245eV) - 0.2026904E+00 ( 5.516eV) - 0.1781669E+00 ( 4.848eV) - 0.1760496E+00 ( 4.791eV) - 0.1440153E+00 ( 3.919eV) - 0.1376348E+00 ( 3.745eV) - 0.9013582E-01 ( 2.453eV) - -0.4621292E-01 ( -1.258eV) - -0.9596273E-01 ( -2.611eV) - -0.1424389E+00 ( -3.876eV) - -0.1460813E+00 ( -3.975eV) - -0.1647966E+00 ( -4.484eV) - -0.1718809E+00 ( -4.677eV) - -0.1807752E+00 ( -4.919eV) - -0.2286525E+00 ( -6.222eV) - -0.2593864E+00 ( -7.058eV) - -0.3092174E+00 ( -8.414eV) - -0.3324750E+00 ( -9.047eV) - -0.4286303E+00 ( -11.664eV) - - Total PSPW energy : -0.2087311952E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229066E+00 - main loop : 0.993760E+01 - epilogue : 0.358131E-01 - total : 0.102025E+02 - cputime/step: 0.155275E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.816793E-01 0.127624E-02 - dot products : 0.188042E+01 0.293815E-01 - geodesic : 0.195005E+01 0.304695E-01 - ffm_dgemm : 0.364396E+00 0.569369E-02 - fmf_dgemm : 0.147133E+01 0.229896E-01 - m_diagonalize : 0.328333E-01 0.513021E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.229346E+00 0.358352E-02 - local pseudopotentials : 0.825167E-03 0.128932E-04 - non-local pseudopotentials : 0.237172E+01 0.370581E-01 - hartree potentials : 0.896430E-02 0.140067E-03 - ion-ion interaction : 0.898552E+00 0.140399E-01 - structure factors : 0.731688E-01 0.114326E-02 - phase factors : 0.669956E-04 0.104681E-05 - masking and packing : 0.336090E+00 0.525141E-02 - queue fft : 0.303689E+01 0.474513E-01 - queue fft (serial) : 0.164575E+01 0.257149E-01 - queue fft (message passing): 0.116156E+01 0.181494E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:45:21 2011 <<< -warning: line search wanted E= -208.747335 found E= -208.734151 Giving up search, set alpha= 0.05 - - -------- - Step 42 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05955849 5.22256232 3.13440135 - 2 Si 14.0000 4.16452403 5.60401285 7.14121397 - 3 Si 14.0000 1.34816693 9.69040553 4.05378951 - 4 Si 14.0000 3.87591558 1.13616964 6.22182581 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.71944287 7.61642806 8.76859944 - 7 Mg 12.0000 4.50463964 3.21014711 1.50701588 - 8 O 8.0000 0.65593518 8.25331190 1.63514302 - 9 O 8.0000 4.56814733 2.57326327 8.64047231 - 10 O 8.0000 3.64506323 6.72124471 3.86691545 - 11 O 8.0000 1.57901928 4.10533046 6.40869987 - 12 O 8.0000 1.70913647 4.50871709 0.26404474 - 13 O 8.0000 3.51494605 6.31785808 10.01157058 - 14 O 8.0000 1.38285542 1.49418700 2.63452530 - 15 O 8.0000 3.84122709 9.33238817 7.64109002 - 16 O 8.0000 4.40861582 10.51410623 3.57861550 - 17 O 8.0000 0.81546670 0.31246894 6.69699983 - 18 O 8.0000 0.05234838 7.28422366 5.51885156 - 19 O 8.0000 5.17173414 3.54235151 4.75676377 - 20 H 1.0000 4.76505291 8.28060383 4.10862730 - 21 H 1.0000 0.45902960 2.54597134 6.16698802 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.078 0.285 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.996 > - a= 6.641 b= 10.986 c= 10.091 - alpha= 90.468 beta= 95.379 gamma= 90.845 - omega= 732.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.285 > - a2=< -0.032 10.986 -0.006 > - a3=< -1.378 -0.081 9.996 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.006 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.986 c= 10.091 - alpha= 90.468 beta= 95.379 gamma= 90.845 - omega= 732.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62570355 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087421798E+03 -0.15559E-05 0.26471E-03 - 20 -0.2087421828E+03 -0.29965E-07 0.12467E-06 - 30 -0.2087421828E+03 -0.72875E-09 0.16885E-08 - 40 -0.2087421828E+03 -0.52157E-09 0.30041E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087421828E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2226887595E+02 ( 0.46393E+00/electron) - hartree energy : 0.4875975554E+02 ( 0.10158E+01/electron) - exc-corr energy : -0.5254497222E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976615941E+03 ( -0.94125E+01/ion) - - kinetic (planewave) : 0.1480906469E+03 ( 0.30852E+01/electron) - V_local (planewave) : -0.1513730094E+03 ( -0.31536E+01/electron) - V_nl (planewave) : -0.4013009475E+01 ( -0.83604E-01/electron) - V_Coul (planewave) : 0.9751951107E+02 ( 0.20317E+01/electron) - V_xc. (planewave) : -0.6795526312E+02 ( -0.14157E+01/electron) - Virial Coefficient : -0.8496267225E+00 - - orbital energies: - 0.6493802E+00 ( 17.671eV) - 0.5824896E+00 ( 15.850eV) - 0.5814894E+00 ( 15.823eV) - 0.5690406E+00 ( 15.485eV) - 0.5519750E+00 ( 15.020eV) - 0.5335078E+00 ( 14.518eV) - 0.5225044E+00 ( 14.218eV) - 0.5148203E+00 ( 14.009eV) - 0.5015200E+00 ( 13.647eV) - 0.4883364E+00 ( 13.288eV) - 0.4759716E+00 ( 12.952eV) - 0.4733909E+00 ( 12.882eV) - 0.4560552E+00 ( 12.410eV) - 0.4336065E+00 ( 11.799eV) - 0.4310285E+00 ( 11.729eV) - 0.4209366E+00 ( 11.454eV) - 0.4052356E+00 ( 11.027eV) - 0.3929028E+00 ( 10.692eV) - 0.3890360E+00 ( 10.586eV) - 0.3729861E+00 ( 10.150eV) - 0.3617791E+00 ( 9.845eV) - 0.3372771E+00 ( 9.178eV) - 0.3216182E+00 ( 8.752eV) - 0.3158654E+00 ( 8.595eV) - 0.2990146E+00 ( 8.137eV) - 0.2935414E+00 ( 7.988eV) - 0.2918823E+00 ( 7.943eV) - 0.2647095E+00 ( 7.203eV) - 0.2510029E+00 ( 6.830eV) - 0.2294651E+00 ( 6.244eV) - 0.2026203E+00 ( 5.514eV) - 0.1778106E+00 ( 4.839eV) - 0.1761656E+00 ( 4.794eV) - 0.1438003E+00 ( 3.913eV) - 0.1374784E+00 ( 3.741eV) - 0.9025915E-01 ( 2.456eV) - -0.4588760E-01 ( -1.249eV) - -0.9599121E-01 ( -2.612eV) - -0.1423010E+00 ( -3.872eV) - -0.1462348E+00 ( -3.979eV) - -0.1645020E+00 ( -4.476eV) - -0.1715762E+00 ( -4.669eV) - -0.1811228E+00 ( -4.929eV) - -0.2288352E+00 ( -6.227eV) - -0.2592872E+00 ( -7.056eV) - -0.3091249E+00 ( -8.412eV) - -0.3325595E+00 ( -9.049eV) - -0.4286432E+00 ( -11.664eV) - - Total PSPW energy : -0.2087421828E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00126 0.00327 -0.00845 ) - 2 Si ( -0.00126 -0.00327 0.00845 ) - 3 Si ( -0.01014 0.00270 0.02853 ) - 4 Si ( 0.01014 -0.00270 -0.02853 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02557 0.02168 0.00737 ) - 7 Mg ( -0.02557 -0.02168 -0.00737 ) - 8 O ( -0.01115 0.00117 -0.00103 ) - 9 O ( 0.01115 -0.00117 0.00103 ) - 10 O ( -0.01331 -0.01345 0.02889 ) - 11 O ( 0.01331 0.01345 -0.02889 ) - 12 O ( 0.00588 -0.00105 0.02866 ) - 13 O ( -0.00588 0.00105 -0.02866 ) - 14 O ( 0.00890 -0.00495 -0.00887 ) - 15 O ( -0.00890 0.00495 0.00887 ) - 16 O ( 0.00552 0.00094 -0.01660 ) - 17 O ( -0.00552 -0.00094 0.01660 ) - 18 O ( 0.00167 0.02143 0.03236 ) - 19 O ( -0.00167 -0.02143 -0.03236 ) - 20 H ( -0.00588 -0.00501 -0.02600 ) - 21 H ( 0.00588 0.00501 0.02600 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.119139E+00 - |F|/nion = 0.567330E-02 - max|Fatom|= 0.388504E-01 ( 1.998eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00174 0.01602 -0.07762 ) - ( 0.01684 0.00845 -0.05132 ) - ( -0.09913 -0.04633 0.08663 ) - =================================================== - |S| = 0.16956E+00 - pressure = 0.323E-01 au - = 0.950E+01 Mbar - = 0.950E+03 GPa - = 0.937E+07 atm - - - dE/da = -0.00272 - dE/db = 0.00843 - dE/dc = 0.09683 - dE/dalpha = 0.51833 - dE/dbeta = 0.65817 - dE/dgamma = -0.10559 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310942E+01 - main loop : 0.158472E+02 - epilogue : 0.365980E-01 - total : 0.189932E+02 - cputime/step: 0.223200E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.116703E+00 0.164370E-02 - dot products : 0.232770E+01 0.327844E-01 - geodesic : 0.209225E+01 0.294683E-01 - ffm_dgemm : 0.400019E+00 0.563407E-02 - fmf_dgemm : 0.158401E+01 0.223101E-01 - m_diagonalize : 0.367601E-01 0.517748E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254465E+00 0.358401E-02 - local pseudopotentials : 0.480223E-02 0.676370E-04 - non-local pseudopotentials : 0.302331E+01 0.425818E-01 - hartree potentials : 0.990224E-02 0.139468E-03 - ion-ion interaction : 0.215287E+01 0.303221E-01 - structure factors : 0.106302E+00 0.149722E-02 - phase factors : 0.598431E-04 0.842860E-06 - masking and packing : 0.378906E+00 0.533670E-02 - queue fft : 0.335419E+01 0.472422E-01 - queue fft (serial) : 0.181594E+01 0.255767E-01 - queue fft (message passing): 0.127428E+01 0.179476E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:45:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 42 -208.74218283 7.2D-04 0.31944 0.13803 0.00033 0.00203 3300.0 - ok - Restricting overall step due to uphill motion. alpha= 0.50 **************************************************** * * @@ -47527,7 +38210,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:56:06 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -47557,7 +38240,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995259686324 47.99999999999999 4.7403136761658970E-005 + 47.99984154573695 48.00000000000000 1.5845426305105548E-004 number of processors used: 1 processor grid : 1 x 1 @@ -47614,20 +38297,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.290 > - a2=< -0.033 10.985 -0.005 > - a3=< -1.376 -0.080 9.988 > + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.379 -0.081 9.998 > reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > + b2=< 0.007 0.572 0.006 > b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.985 c= 10.082 - alpha= 90.454 beta= 95.336 gamma= 90.850 - omega= 732.2 + lattice: a= 6.642 b= 10.985 c= 10.093 + alpha= 90.472 beta= 95.410 gamma= 90.846 + omega= 733.0 - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62590303 + madelung= 1.62581177 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -47642,86 +38325,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:45:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:56:09 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087418693E+03 -0.32502E-03 0.54883E-01 - 20 -0.2087424357E+03 -0.51066E-05 0.17456E-04 - 30 -0.2087424467E+03 -0.15043E-06 0.18683E-06 - 40 -0.2087424470E+03 -0.47722E-08 0.10492E-07 - 50 -0.2087424470E+03 -0.77671E-09 0.17326E-09 + 10 -0.2087351056E+03 -0.98016E-03 0.21397E+00 + 20 -0.2087368061E+03 -0.17348E-04 0.50820E-04 + 30 -0.2087368458E+03 -0.48595E-06 0.13459E-05 + 40 -0.2087368469E+03 -0.12949E-07 0.28096E-07 + 50 -0.2087368469E+03 -0.82782E-09 0.70477E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:45:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:56:28 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087424470E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2231432018E+02 ( 0.46488E+00/electron) - hartree energy : 0.4882814028E+02 ( 0.10173E+01/electron) - exc-corr energy : -0.5254925846E+02 ( -0.10948E+01/electron) - ion-ion energy : -0.1976411824E+03 ( -0.94115E+01/ion) + total energy : -0.2087368469E+03 ( -0.99398E+01/ion) + total orbital energy: 0.2224875246E+02 ( 0.46352E+00/electron) + hartree energy : 0.4849105752E+02 ( 0.10102E+01/electron) + exc-corr energy : -0.5253443786E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1979002946E+03 ( -0.94238E+01/ion) - kinetic (planewave) : 0.1481246756E+03 ( 0.30859E+01/electron) - V_local (planewave) : -0.1514395662E+03 ( -0.31550E+01/electron) - V_nl (planewave) : -0.4065255925E+01 ( -0.84693E-01/electron) - V_Coul (planewave) : 0.9765628056E+02 ( 0.20345E+01/electron) - V_xc. (planewave) : -0.6796181392E+02 ( -0.14159E+01/electron) - Virial Coefficient : -0.8493544706E+00 + kinetic (planewave) : 0.1480270979E+03 ( 0.30839E+01/electron) + V_local (planewave) : -0.1508470228E+03 ( -0.31426E+01/electron) + V_nl (planewave) : -0.3973247171E+01 ( -0.82776E-01/electron) + V_Coul (planewave) : 0.9698211504E+02 ( 0.20205E+01/electron) + V_xc. (planewave) : -0.6794019058E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8496981109E+00 orbital energies: - 0.6513753E+00 ( 17.725eV) - 0.5851044E+00 ( 15.922eV) - 0.5813992E+00 ( 15.821eV) - 0.5680074E+00 ( 15.456eV) - 0.5527668E+00 ( 15.042eV) - 0.5359252E+00 ( 14.583eV) - 0.5227325E+00 ( 14.224eV) - 0.5161878E+00 ( 14.046eV) - 0.5036975E+00 ( 13.706eV) - 0.4890598E+00 ( 13.308eV) - 0.4733171E+00 ( 12.880eV) - 0.4710749E+00 ( 12.819eV) - 0.4598506E+00 ( 12.513eV) - 0.4332881E+00 ( 11.790eV) - 0.4329257E+00 ( 11.781eV) - 0.4213839E+00 ( 11.467eV) - 0.4086494E+00 ( 11.120eV) - 0.3963653E+00 ( 10.786eV) - 0.3889357E+00 ( 10.584eV) - 0.3752765E+00 ( 10.212eV) - 0.3584421E+00 ( 9.754eV) - 0.3381388E+00 ( 9.201eV) - 0.3216544E+00 ( 8.753eV) - 0.3171863E+00 ( 8.631eV) - 0.2978273E+00 ( 8.104eV) - 0.2917209E+00 ( 7.938eV) - 0.2907723E+00 ( 7.912eV) - 0.2633971E+00 ( 7.167eV) - 0.2518952E+00 ( 6.854eV) - 0.2290553E+00 ( 6.233eV) - 0.2035025E+00 ( 5.538eV) - 0.1793608E+00 ( 4.881eV) - 0.1759753E+00 ( 4.789eV) - 0.1439688E+00 ( 3.918eV) - 0.1386120E+00 ( 3.772eV) - 0.8823970E-01 ( 2.401eV) - -0.4431005E-01 ( -1.206eV) - -0.9389389E-01 ( -2.555eV) - -0.1393058E+00 ( -3.791eV) - -0.1443051E+00 ( -3.927eV) - -0.1687038E+00 ( -4.591eV) - -0.1753351E+00 ( -4.771eV) - -0.1792329E+00 ( -4.877eV) - -0.2255282E+00 ( -6.137eV) - -0.2592112E+00 ( -7.054eV) - -0.3077369E+00 ( -8.374eV) - -0.3336448E+00 ( -9.079eV) - -0.4287043E+00 ( -11.666eV) + 0.6471281E+00 ( 17.609eV) + 0.5819880E+00 ( 15.837eV) + 0.5814874E+00 ( 15.823eV) + 0.5694217E+00 ( 15.495eV) + 0.5522510E+00 ( 15.028eV) + 0.5334036E+00 ( 14.515eV) + 0.5217474E+00 ( 14.198eV) + 0.5134708E+00 ( 13.972eV) + 0.5010455E+00 ( 13.634eV) + 0.4872842E+00 ( 13.260eV) + 0.4753938E+00 ( 12.936eV) + 0.4740925E+00 ( 12.901eV) + 0.4542097E+00 ( 12.360eV) + 0.4359141E+00 ( 11.862eV) + 0.4286343E+00 ( 11.664eV) + 0.4183083E+00 ( 11.383eV) + 0.4034404E+00 ( 10.978eV) + 0.3918002E+00 ( 10.662eV) + 0.3880114E+00 ( 10.558eV) + 0.3716526E+00 ( 10.113eV) + 0.3646888E+00 ( 9.924eV) + 0.3379353E+00 ( 9.196eV) + 0.3220202E+00 ( 8.763eV) + 0.3138707E+00 ( 8.541eV) + 0.2998639E+00 ( 8.160eV) + 0.2925167E+00 ( 7.960eV) + 0.2919621E+00 ( 7.945eV) + 0.2658880E+00 ( 7.235eV) + 0.2520803E+00 ( 6.860eV) + 0.2300966E+00 ( 6.261eV) + 0.2016386E+00 ( 5.487eV) + 0.1798656E+00 ( 4.894eV) + 0.1764151E+00 ( 4.801eV) + 0.1433695E+00 ( 3.901eV) + 0.1367080E+00 ( 3.720eV) + 0.9259388E-01 ( 2.520eV) + -0.4612672E-01 ( -1.255eV) + -0.9698118E-01 ( -2.639eV) + -0.1447585E+00 ( -3.939eV) + -0.1478304E+00 ( -4.023eV) + -0.1637760E+00 ( -4.457eV) + -0.1690493E+00 ( -4.600eV) + -0.1810146E+00 ( -4.926eV) + -0.2299149E+00 ( -6.256eV) + -0.2623586E+00 ( -7.139eV) + -0.3095419E+00 ( -8.423eV) + -0.3290235E+00 ( -8.953eV) + -0.4274465E+00 ( -11.632eV) - Total PSPW energy : -0.2087424470E+03 + Total PSPW energy : -0.2087368469E+03 === Spin Contamination === @@ -47757,43 +38440,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.314605E+01 - main loop : 0.162467E+02 - epilogue : 0.369589E-01 - total : 0.194298E+02 - cputime/step: 0.154731E+00 ( 105 evalulations, 45 linesearches) + prologue : 0.307701E+01 + main loop : 0.182778E+02 + epilogue : 0.378170E-01 + total : 0.213926E+02 + cputime/step: 0.163194E+00 ( 112 evalulations, 49 linesearches) Time spent doing total step - FFTs : 0.133337E+00 0.126988E-02 - dot products : 0.308944E+01 0.294232E-01 - geodesic : 0.319575E+01 0.304358E-01 - ffm_dgemm : 0.587504E+00 0.559528E-02 - fmf_dgemm : 0.238362E+01 0.227011E-01 - m_diagonalize : 0.534432E-01 0.508983E-03 + FFTs : 0.136324E+00 0.121718E-02 + dot products : 0.405478E+01 0.362034E-01 + geodesic : 0.361726E+01 0.322969E-01 + ffm_dgemm : 0.609936E+00 0.544586E-02 + fmf_dgemm : 0.249079E+01 0.222392E-01 + m_diagonalize : 0.574262E-01 0.512734E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.376478E+00 0.358551E-02 - local pseudopotentials : 0.780106E-03 0.742958E-05 - non-local pseudopotentials : 0.388613E+01 0.370107E-01 - hartree potentials : 0.143640E-01 0.136800E-03 - ion-ion interaction : 0.149939E+01 0.142799E-01 - structure factors : 0.119564E+00 0.113870E-02 - phase factors : 0.588894E-04 0.560851E-06 - masking and packing : 0.549934E+00 0.523747E-02 - queue fft : 0.499522E+01 0.475735E-01 - queue fft (serial) : 0.270256E+01 0.257387E-01 - queue fft (message passing): 0.191627E+01 0.182502E-01 + exchange correlation : 0.396343E+00 0.353877E-02 + local pseudopotentials : 0.592947E-03 0.529417E-05 + non-local pseudopotentials : 0.484139E+01 0.432267E-01 + hartree potentials : 0.178888E-01 0.159721E-03 + ion-ion interaction : 0.147879E+01 0.132034E-01 + structure factors : 0.136840E+00 0.122179E-02 + phase factors : 0.631809E-04 0.564115E-06 + masking and packing : 0.514437E+00 0.459319E-02 + queue fft : 0.519474E+01 0.463816E-01 + queue fft (serial) : 0.278072E+01 0.248279E-01 + queue fft (message passing): 0.196250E+01 0.175224E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:45:59 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 07:56:28 2011 <<< Line search: - step= 0.50 grad=-3.2D-02 hess= 6.3D-02 energy= -208.742447 mode=downhill - new step= 0.25 predicted energy= -208.746246 + step= 0.50 grad=-3.4D-02 hess= 7.4D-02 energy= -208.736847 mode=bracket + new step= 0.23 predicted energy= -208.742165 **************************************************** * * * NWPW PSPW Calculation * @@ -47809,7 +38492,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:45:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 07:56:28 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -47894,20 +38577,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.078 0.288 > - a2=< -0.032 10.985 -0.006 > - a3=< -1.377 -0.080 9.992 > - reciprocal: b1=< 0.942 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.985 c= 10.087 - alpha= 90.461 beta= 95.357 gamma= 90.848 - omega= 732.5 + lattice: a1=< 6.635 -0.078 0.279 > + a2=< -0.032 10.988 -0.008 > + a3=< -1.382 -0.084 10.005 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.100 + alpha= 90.496 beta= 95.449 gamma= 90.838 + omega= 733.6 - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62580501 + madelung= 1.62557962 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -47922,86 +38605,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 07:56:31 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087369581E+03 -0.78232E-04 0.13262E-01 - 20 -0.2087370942E+03 -0.12335E-05 0.41947E-05 - 30 -0.2087370969E+03 -0.37474E-07 0.46005E-07 - 40 -0.2087370970E+03 -0.12359E-08 0.25676E-08 - 50 -0.2087370970E+03 -0.86277E-09 0.42330E-11 + 10 -0.2087335966E+03 -0.29250E-03 0.61918E-01 + 20 -0.2087341085E+03 -0.52988E-05 0.15302E-04 + 30 -0.2087341207E+03 -0.14924E-06 0.41690E-06 + 40 -0.2087341210E+03 -0.41460E-08 0.81598E-08 + 50 -0.2087341211E+03 -0.92258E-09 0.16045E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 07:56:47 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087370970E+03 ( -0.99399E+01/ion) - total orbital energy: 0.2229300578E+02 ( 0.46444E+00/electron) - hartree energy : 0.4878665243E+02 ( 0.10164E+01/electron) - exc-corr energy : -0.5254572578E+02 ( -0.10947E+01/electron) - ion-ion energy : -0.1976544367E+03 ( -0.94121E+01/ion) + total energy : -0.2087341211E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2220416497E+02 ( 0.46259E+00/electron) + hartree energy : 0.4832955766E+02 ( 0.10069E+01/electron) + exc-corr energy : -0.5252501218E+02 ( -0.10943E+01/electron) + ion-ion energy : -0.1980099048E+03 ( -0.94290E+01/ion) - kinetic (planewave) : 0.1480919926E+03 ( 0.30852E+01/electron) - V_local (planewave) : -0.1513826897E+03 ( -0.31538E+01/electron) - V_nl (planewave) : -0.4032889831E+01 ( -0.84019E-01/electron) - V_Coul (planewave) : 0.9757330485E+02 ( 0.20328E+01/electron) - V_xc. (planewave) : -0.6795671211E+02 ( -0.14158E+01/electron) - Virial Coefficient : -0.8494651507E+00 + kinetic (planewave) : 0.1479754395E+03 ( 0.30828E+01/electron) + V_local (planewave) : -0.1505642675E+03 ( -0.31368E+01/electron) + V_nl (planewave) : -0.3939933808E+01 ( -0.82082E-01/electron) + V_Coul (planewave) : 0.9665911532E+02 ( 0.20137E+01/electron) + V_xc. (planewave) : -0.6792618856E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8499469571E+00 orbital energies: - 0.6503620E+00 ( 17.697eV) - 0.5837138E+00 ( 15.884eV) - 0.5813714E+00 ( 15.820eV) - 0.5685552E+00 ( 15.471eV) - 0.5524174E+00 ( 15.032eV) - 0.5346675E+00 ( 14.549eV) - 0.5226404E+00 ( 14.222eV) - 0.5156230E+00 ( 14.031eV) - 0.5029255E+00 ( 13.685eV) - 0.4886794E+00 ( 13.298eV) - 0.4746647E+00 ( 12.916eV) - 0.4722412E+00 ( 12.850eV) - 0.4581050E+00 ( 12.466eV) - 0.4335125E+00 ( 11.797eV) - 0.4319689E+00 ( 11.755eV) - 0.4213287E+00 ( 11.465eV) - 0.4070259E+00 ( 11.076eV) - 0.3947616E+00 ( 10.742eV) - 0.3890428E+00 ( 10.586eV) - 0.3741363E+00 ( 10.181eV) - 0.3600836E+00 ( 9.798eV) - 0.3376783E+00 ( 9.189eV) - 0.3215830E+00 ( 8.751eV) - 0.3166281E+00 ( 8.616eV) - 0.2983429E+00 ( 8.118eV) - 0.2926332E+00 ( 7.963eV) - 0.2914451E+00 ( 7.931eV) - 0.2641610E+00 ( 7.188eV) - 0.2514206E+00 ( 6.842eV) - 0.2293629E+00 ( 6.241eV) - 0.2030070E+00 ( 5.524eV) - 0.1786489E+00 ( 4.861eV) - 0.1759372E+00 ( 4.788eV) - 0.1440336E+00 ( 3.919eV) - 0.1380092E+00 ( 3.755eV) - 0.8915272E-01 ( 2.426eV) - -0.4507649E-01 ( -1.227eV) - -0.9497389E-01 ( -2.584eV) - -0.1408058E+00 ( -3.832eV) - -0.1454149E+00 ( -3.957eV) - -0.1665329E+00 ( -4.532eV) - -0.1739482E+00 ( -4.733eV) - -0.1798521E+00 ( -4.894eV) - -0.2271458E+00 ( -6.181eV) - -0.2592581E+00 ( -7.055eV) - -0.3084817E+00 ( -8.394eV) - -0.3331626E+00 ( -9.066eV) - -0.4287153E+00 ( -11.666eV) + 0.6476838E+00 ( 17.625eV) + 0.5822159E+00 ( 15.843eV) + 0.5789456E+00 ( 15.754eV) + 0.5677859E+00 ( 15.450eV) + 0.5525524E+00 ( 15.036eV) + 0.5317316E+00 ( 14.469eV) + 0.5205339E+00 ( 14.165eV) + 0.5114640E+00 ( 13.918eV) + 0.4995692E+00 ( 13.594eV) + 0.4876072E+00 ( 13.269eV) + 0.4728173E+00 ( 12.866eV) + 0.4725375E+00 ( 12.859eV) + 0.4531228E+00 ( 12.330eV) + 0.4383108E+00 ( 11.927eV) + 0.4272821E+00 ( 11.627eV) + 0.4178981E+00 ( 11.372eV) + 0.4027930E+00 ( 10.961eV) + 0.3904442E+00 ( 10.625eV) + 0.3865530E+00 ( 10.519eV) + 0.3711094E+00 ( 10.098eV) + 0.3649219E+00 ( 9.930eV) + 0.3371465E+00 ( 9.174eV) + 0.3226976E+00 ( 8.781eV) + 0.3133841E+00 ( 8.528eV) + 0.3018106E+00 ( 8.213eV) + 0.2914108E+00 ( 7.930eV) + 0.2883402E+00 ( 7.846eV) + 0.2666943E+00 ( 7.257eV) + 0.2519163E+00 ( 6.855eV) + 0.2298159E+00 ( 6.254eV) + 0.2023662E+00 ( 5.507eV) + 0.1822961E+00 ( 4.961eV) + 0.1765012E+00 ( 4.803eV) + 0.1438350E+00 ( 3.914eV) + 0.1368977E+00 ( 3.725eV) + 0.9325746E-01 ( 2.538eV) + -0.4623076E-01 ( -1.258eV) + -0.9854761E-01 ( -2.682eV) + -0.1481121E+00 ( -4.030eV) + -0.1485991E+00 ( -4.044eV) + -0.1646507E+00 ( -4.480eV) + -0.1694248E+00 ( -4.610eV) + -0.1805066E+00 ( -4.912eV) + -0.2299082E+00 ( -6.256eV) + -0.2647629E+00 ( -7.205eV) + -0.3103571E+00 ( -8.445eV) + -0.3262080E+00 ( -8.877eV) + -0.4268590E+00 ( -11.616eV) - Total PSPW energy : -0.2087370970E+03 + Total PSPW energy : -0.2087341211E+03 === Spin Contamination === @@ -48037,44 +38720,321 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.311151E+01 - main loop : 0.149196E+02 - epilogue : 0.385809E-01 - total : 0.180697E+02 - cputime/step: 0.155413E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.304859E+01 + main loop : 0.163444E+02 + epilogue : 0.372341E-01 + total : 0.194302E+02 + cputime/step: 0.158683E+00 ( 103 evalulations, 45 linesearches) Time spent doing total step - FFTs : 0.119263E+00 0.124232E-02 - dot products : 0.280462E+01 0.292148E-01 - geodesic : 0.278020E+01 0.289604E-01 - ffm_dgemm : 0.524933E+00 0.546805E-02 - fmf_dgemm : 0.215429E+01 0.224406E-01 - m_diagonalize : 0.483057E-01 0.503185E-03 + FFTs : 0.125786E+00 0.122123E-02 + dot products : 0.327828E+01 0.318280E-01 + geodesic : 0.321071E+01 0.311720E-01 + ffm_dgemm : 0.548324E+00 0.532353E-02 + fmf_dgemm : 0.236561E+01 0.229671E-01 + m_diagonalize : 0.521345E-01 0.506160E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344022E+00 0.358356E-02 - local pseudopotentials : 0.592947E-03 0.617653E-05 - non-local pseudopotentials : 0.367406E+01 0.382715E-01 - hartree potentials : 0.135691E-01 0.141345E-03 - ion-ion interaction : 0.149937E+01 0.156185E-01 - structure factors : 0.117526E+00 0.122423E-02 - phase factors : 0.710487E-04 0.740091E-06 - masking and packing : 0.478369E+00 0.498301E-02 - queue fft : 0.451278E+01 0.470081E-01 - queue fft (serial) : 0.245780E+01 0.256021E-01 - queue fft (message passing): 0.170752E+01 0.177867E-01 + exchange correlation : 0.368735E+00 0.357995E-02 + local pseudopotentials : 0.568867E-03 0.552298E-05 + non-local pseudopotentials : 0.419560E+01 0.407340E-01 + hartree potentials : 0.161338E-01 0.156639E-03 + ion-ion interaction : 0.147987E+01 0.143677E-01 + structure factors : 0.126200E+00 0.122524E-02 + phase factors : 0.581741E-04 0.564797E-06 + masking and packing : 0.462541E+00 0.449069E-02 + queue fft : 0.469571E+01 0.455894E-01 + queue fft (serial) : 0.255872E+01 0.248419E-01 + queue fft (message passing): 0.174530E+01 0.169447E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:46:17 2011 <<< -warning: line search expected E= -208.746246 found E= -208.737097 Backtracking to alpha= 0.50 + >>> JOB COMPLETED AT Thu Apr 7 07:56:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.277 > + a2=< -0.031 10.989 -0.010 > + a3=< -1.383 -0.085 10.009 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.989 c= 10.104 + alpha= 90.511 beta= 95.475 gamma= 90.833 + omega= 734.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62542990 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087399319E+03 -0.12391E-03 0.25879E-01 + 20 -0.2087401471E+03 -0.21871E-05 0.63043E-05 + 30 -0.2087401522E+03 -0.65589E-07 0.17725E-06 + 40 -0.2087401524E+03 -0.20069E-08 0.36889E-08 + 50 -0.2087401524E+03 -0.97491E-09 0.23744E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087401524E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2217705837E+02 ( 0.46202E+00/electron) + hartree energy : 0.4825565616E+02 ( 0.10053E+01/electron) + exc-corr energy : -0.5252178258E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980606832E+03 ( -0.94315E+01/ion) + + kinetic (planewave) : 0.1479702286E+03 ( 0.30827E+01/electron) + V_local (planewave) : -0.1504544654E+03 ( -0.31345E+01/electron) + V_nl (planewave) : -0.3929105944E+01 ( -0.81856E-01/electron) + V_Coul (planewave) : 0.9651131231E+02 ( 0.20107E+01/electron) + V_xc. (planewave) : -0.6792091116E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501248624E+00 + + orbital energies: + 0.6483035E+00 ( 17.641eV) + 0.5827869E+00 ( 15.859eV) + 0.5774789E+00 ( 15.714eV) + 0.5666209E+00 ( 15.419eV) + 0.5528463E+00 ( 15.044eV) + 0.5307825E+00 ( 14.443eV) + 0.5192832E+00 ( 14.131eV) + 0.5102716E+00 ( 13.885eV) + 0.4987869E+00 ( 13.573eV) + 0.4875885E+00 ( 13.268eV) + 0.4712996E+00 ( 12.825eV) + 0.4712070E+00 ( 12.822eV) + 0.4520778E+00 ( 12.302eV) + 0.4398349E+00 ( 11.969eV) + 0.4263660E+00 ( 11.602eV) + 0.4177004E+00 ( 11.366eV) + 0.4021030E+00 ( 10.942eV) + 0.3895710E+00 ( 10.601eV) + 0.3852889E+00 ( 10.484eV) + 0.3707218E+00 ( 10.088eV) + 0.3651334E+00 ( 9.936eV) + 0.3369211E+00 ( 9.168eV) + 0.3230344E+00 ( 8.790eV) + 0.3132222E+00 ( 8.523eV) + 0.3030101E+00 ( 8.245eV) + 0.2905744E+00 ( 7.907eV) + 0.2860794E+00 ( 7.785eV) + 0.2671677E+00 ( 7.270eV) + 0.2517764E+00 ( 6.851eV) + 0.2294753E+00 ( 6.244eV) + 0.2029444E+00 ( 5.522eV) + 0.1837058E+00 ( 4.999eV) + 0.1767358E+00 ( 4.809eV) + 0.1442973E+00 ( 3.927eV) + 0.1371552E+00 ( 3.732eV) + 0.9383543E-01 ( 2.553eV) + -0.4623908E-01 ( -1.258eV) + -0.9949520E-01 ( -2.707eV) + -0.1489150E+00 ( -4.052eV) + -0.1502091E+00 ( -4.087eV) + -0.1652654E+00 ( -4.497eV) + -0.1695208E+00 ( -4.613eV) + -0.1801268E+00 ( -4.902eV) + -0.2299609E+00 ( -6.258eV) + -0.2661437E+00 ( -7.242eV) + -0.3107040E+00 ( -8.455eV) + -0.3244289E+00 ( -8.828eV) + -0.4264500E+00 ( -11.604eV) + + Total PSPW energy : -0.2087401524E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306451E+01 + main loop : 0.156254E+02 + epilogue : 0.379171E-01 + total : 0.187278E+02 + cputime/step: 0.161087E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118886E+00 0.122563E-02 + dot products : 0.325455E+01 0.335520E-01 + geodesic : 0.292034E+01 0.301066E-01 + ffm_dgemm : 0.515235E+00 0.531170E-02 + fmf_dgemm : 0.211240E+01 0.217774E-01 + m_diagonalize : 0.491893E-01 0.507106E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.344579E+00 0.355236E-02 + local pseudopotentials : 0.588179E-03 0.606370E-05 + non-local pseudopotentials : 0.407142E+01 0.419734E-01 + hartree potentials : 0.149121E-01 0.153733E-03 + ion-ion interaction : 0.148301E+01 0.152888E-01 + structure factors : 0.126769E+00 0.130689E-02 + phase factors : 0.638962E-04 0.658723E-06 + masking and packing : 0.437434E+00 0.450963E-02 + queue fft : 0.446550E+01 0.460361E-01 + queue fft (serial) : 0.242605E+01 0.250108E-01 + queue fft (message passing): 0.165761E+01 0.170888E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:06 2011 <<< +warning: line search wanted E= -208.742165 found E= -208.734121 Backtracked to alpha= 0.06 -------- - Step 43 + Step 36 -------- @@ -48085,44 +39045,5313 @@ warning: line search expected E= -208.746246 found E= -208.737097 Backtracki No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05881459 5.22341121 3.12015058 - 2 Si 14.0000 4.16720114 5.60340376 7.15235018 - 3 Si 14.0000 1.33192972 9.67807591 4.12676025 - 4 Si 14.0000 3.89408601 1.14873907 6.14574051 + 1 Si 14.0000 1.02143687 5.18371600 3.17578430 + 2 Si 14.0000 4.19917204 5.64290082 7.10021151 + 3 Si 14.0000 1.38259211 9.72465324 3.95749856 + 4 Si 14.0000 3.83801680 1.10196358 6.31849726 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.73818396 7.64060066 8.75921806 - 7 Mg 12.0000 4.48783177 3.18621431 1.51328270 - 8 O 8.0000 0.67553803 8.24979940 1.66074256 - 9 O 8.0000 4.55047770 2.57701557 8.61175820 - 10 O 8.0000 3.63388744 6.70180342 3.86606509 - 11 O 8.0000 1.59212829 4.12501155 6.40643567 - 12 O 8.0000 1.71627604 4.48983263 0.23251720 - 13 O 8.0000 3.50973969 6.33698234 10.03998356 - 14 O 8.0000 1.41329819 1.46811250 2.66399130 - 15 O 8.0000 3.81271754 9.35870247 7.60850946 - 16 O 8.0000 4.43429603 10.48112289 3.56394284 - 17 O 8.0000 0.79171970 0.34569209 6.70855791 - 18 O 8.0000 0.05356466 7.29274668 5.54937887 - 19 O 8.0000 5.17245107 3.53406830 4.72312188 - 20 H 1.0000 4.70205218 8.23319500 4.01996021 - 21 H 1.0000 0.52396355 2.59361998 6.25254054 + 6 Mg 12.0000 0.74896569 7.65180392 8.82273822 + 7 Mg 12.0000 4.47164322 3.17481290 1.45325760 + 8 O 8.0000 0.57036537 8.26613264 1.59741506 + 9 O 8.0000 4.65024354 2.56048418 8.67858075 + 10 O 8.0000 3.61844281 6.74720996 3.88124791 + 11 O 8.0000 1.60216610 4.07940686 6.39474790 + 12 O 8.0000 1.75988092 4.56266164 0.36426470 + 13 O 8.0000 3.46072799 6.26395518 9.91173111 + 14 O 8.0000 1.35270520 1.59123874 2.58785971 + 15 O 8.0000 3.86790370 9.23537808 7.68813610 + 16 O 8.0000 4.37335998 10.66741739 3.60117258 + 17 O 8.0000 0.84724893 0.15919944 6.67482323 + 18 O 8.0000 0.10720424 7.30693179 5.52872843 + 19 O 8.0000 5.11340467 3.51968503 4.74726738 + 20 H 1.0000 4.79121791 8.28600206 4.23570180 + 21 H 1.0000 0.42939100 2.54061476 6.04029402 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.634 -0.079 0.290 > - a2=< -0.033 10.985 -0.005 > - a3=< -1.376 -0.080 9.988 > - a= 6.641 b= 10.985 c= 10.082 - alpha= 90.454 beta= 95.336 gamma= 90.850 - omega= 732.2 + a1=< 6.635 -0.077 0.277 > + a2=< -0.031 10.989 -0.010 > + a3=< -1.383 -0.085 10.009 > + a= 6.642 b= 10.989 c= 10.104 + alpha= 90.511 beta= 95.475 gamma= 90.833 + omega= 734.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.277 > + a2=< -0.031 10.989 -0.010 > + a3=< -1.383 -0.085 10.009 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.989 c= 10.104 + alpha= 90.511 beta= 95.475 gamma= 90.833 + omega= 734.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62542990 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087401524E+03 -0.46424E-09 0.43960E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087401524E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2217705766E+02 ( 0.46202E+00/electron) + hartree energy : 0.4825565539E+02 ( 0.10053E+01/electron) + exc-corr energy : -0.5252178241E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980606832E+03 ( -0.94315E+01/ion) + + kinetic (planewave) : 0.1479702273E+03 ( 0.30827E+01/electron) + V_local (planewave) : -0.1504544636E+03 ( -0.31345E+01/electron) + V_nl (planewave) : -0.3929105880E+01 ( -0.81856E-01/electron) + V_Coul (planewave) : 0.9651131078E+02 ( 0.20107E+01/electron) + V_xc. (planewave) : -0.6792091093E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8501248659E+00 + + orbital energies: + 0.6483035E+00 ( 17.641eV) + 0.5827869E+00 ( 15.859eV) + 0.5774789E+00 ( 15.714eV) + 0.5666209E+00 ( 15.419eV) + 0.5528463E+00 ( 15.044eV) + 0.5307825E+00 ( 14.443eV) + 0.5192832E+00 ( 14.131eV) + 0.5102716E+00 ( 13.885eV) + 0.4987869E+00 ( 13.573eV) + 0.4875885E+00 ( 13.268eV) + 0.4712996E+00 ( 12.825eV) + 0.4712069E+00 ( 12.822eV) + 0.4520778E+00 ( 12.302eV) + 0.4398349E+00 ( 11.969eV) + 0.4263660E+00 ( 11.602eV) + 0.4177004E+00 ( 11.366eV) + 0.4021030E+00 ( 10.942eV) + 0.3895710E+00 ( 10.601eV) + 0.3852889E+00 ( 10.484eV) + 0.3707218E+00 ( 10.088eV) + 0.3651334E+00 ( 9.936eV) + 0.3369211E+00 ( 9.168eV) + 0.3230344E+00 ( 8.790eV) + 0.3132222E+00 ( 8.523eV) + 0.3030101E+00 ( 8.245eV) + 0.2905744E+00 ( 7.907eV) + 0.2860794E+00 ( 7.785eV) + 0.2671677E+00 ( 7.270eV) + 0.2517764E+00 ( 6.851eV) + 0.2294753E+00 ( 6.244eV) + 0.2029444E+00 ( 5.522eV) + 0.1837058E+00 ( 4.999eV) + 0.1767358E+00 ( 4.809eV) + 0.1442973E+00 ( 3.927eV) + 0.1371552E+00 ( 3.732eV) + 0.9383541E-01 ( 2.553eV) + -0.4623909E-01 ( -1.258eV) + -0.9949522E-01 ( -2.707eV) + -0.1489150E+00 ( -4.052eV) + -0.1502091E+00 ( -4.087eV) + -0.1652654E+00 ( -4.497eV) + -0.1695208E+00 ( -4.613eV) + -0.1801268E+00 ( -4.902eV) + -0.2299609E+00 ( -6.258eV) + -0.2661437E+00 ( -7.242eV) + -0.3107040E+00 ( -8.455eV) + -0.3244289E+00 ( -8.828eV) + -0.4264501E+00 ( -11.604eV) + + Total PSPW energy : -0.2087401524E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00726 0.00474 0.00012 ) + 2 Si ( -0.00726 -0.00474 -0.00012 ) + 3 Si ( -0.01523 -0.00360 0.02241 ) + 4 Si ( 0.01523 0.00360 -0.02241 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00969 0.01544 -0.01163 ) + 7 Mg ( -0.00969 -0.01544 0.01163 ) + 8 O ( -0.00812 -0.00211 0.00692 ) + 9 O ( 0.00812 0.00211 -0.00692 ) + 10 O ( -0.00500 0.00694 0.01484 ) + 11 O ( 0.00500 -0.00694 -0.01484 ) + 12 O ( -0.00131 -0.00999 -0.00725 ) + 13 O ( 0.00131 0.00999 0.00725 ) + 14 O ( -0.00054 -0.00053 0.00416 ) + 15 O ( 0.00054 0.00053 -0.00416 ) + 16 O ( 0.01270 -0.01676 -0.00670 ) + 17 O ( -0.01270 0.01676 0.00670 ) + 18 O ( -0.00832 -0.00458 0.01213 ) + 19 O ( 0.00832 0.00458 -0.01213 ) + 20 H ( -0.00420 0.00143 -0.02469 ) + 21 H ( 0.00420 -0.00143 0.02469 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.803363E-01 + |F|/nion = 0.382554E-02 + max|Fatom|= 0.273349E-01 ( 1.406eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.00003 0.01617 -0.06336 ) + ( 0.01681 0.01232 -0.05199 ) + ( -0.08049 -0.04694 0.07350 ) + =================================================== + |S| = 0.14662E+00 + pressure = 0.286E-01 au + = 0.841E+01 Mbar + = 0.841E+03 GPa + = 0.830E+07 atm + + + dE/da = -0.00358 + dE/db = 0.01231 + dE/dc = 0.08192 + dE/dalpha = 0.52510 + dE/dbeta = 0.53404 + dE/dgamma = -0.10625 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224658E+00 + main loop : 0.557199E+01 + epilogue : 0.376861E-01 + total : 0.583433E+01 + cputime/step: 0.139300E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.329330E-01 0.823325E-02 + dot products : 0.348415E+00 0.871037E-01 + geodesic : 0.463231E-01 0.115808E-01 + ffm_dgemm : 0.142107E-01 0.355268E-02 + fmf_dgemm : 0.418413E-01 0.104603E-01 + m_diagonalize : 0.243688E-02 0.609219E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142102E-01 0.355256E-02 + local pseudopotentials : 0.434756E-02 0.108689E-02 + non-local pseudopotentials : 0.561381E+00 0.140345E+00 + hartree potentials : 0.666142E-03 0.166535E-03 + ion-ion interaction : 0.124687E+01 0.311717E+00 + structure factors : 0.322652E-01 0.806630E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.444605E-01 0.111151E-01 + queue fft : 0.181719E+00 0.454298E-01 + queue fft (serial) : 0.997009E-01 0.249252E-01 + queue fft (message passing): 0.664186E-01 0.166047E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -208.74015240 -1.9D-03 0.24571 0.09517 0.00057 0.00146 2936.4 + ok ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975292675942 48.00000000000001 2.4707324057970936E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.288 > + a2=< -0.033 10.982 -0.004 > + a3=< -1.375 -0.078 9.987 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.982 c= 10.082 + alpha= 90.438 beta= 95.349 gamma= 90.855 + omega= 732.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62612559 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087145556E+03 -0.44554E-02 0.91324E+00 + - 10 steepest descent iterations performed + 20 -0.2087222823E+03 -0.51377E-04 0.22760E-03 + 30 -0.2087224141E+03 -0.13315E-05 0.58791E-05 + 40 -0.2087224178E+03 -0.39711E-07 0.12312E-06 + 50 -0.2087224179E+03 -0.16612E-08 0.25410E-08 + 60 -0.2087224179E+03 -0.95680E-09 0.26207E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:57:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087224179E+03 ( -0.99392E+01/ion) + total orbital energy: 0.2234461387E+02 ( 0.46551E+00/electron) + hartree energy : 0.4907066776E+02 ( 0.10223E+01/electron) + exc-corr energy : -0.5255656584E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.1974120708E+03 ( -0.94006E+01/ion) + + kinetic (planewave) : 0.1481472365E+03 ( 0.30864E+01/electron) + V_local (planewave) : -0.1519381673E+03 ( -0.31654E+01/electron) + V_nl (planewave) : -0.4033518258E+01 ( -0.84032E-01/electron) + V_Coul (planewave) : 0.9814133552E+02 ( 0.20446E+01/electron) + V_xc. (planewave) : -0.6797227266E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8491729283E+00 + + orbital energies: + 0.6487777E+00 ( 17.654eV) + 0.5864986E+00 ( 15.960eV) + 0.5836154E+00 ( 15.881eV) + 0.5707105E+00 ( 15.530eV) + 0.5513549E+00 ( 15.003eV) + 0.5356194E+00 ( 14.575eV) + 0.5240306E+00 ( 14.260eV) + 0.5171548E+00 ( 14.073eV) + 0.5063566E+00 ( 13.779eV) + 0.4879610E+00 ( 13.278eV) + 0.4790762E+00 ( 13.036eV) + 0.4774300E+00 ( 12.992eV) + 0.4577552E+00 ( 12.456eV) + 0.4336161E+00 ( 11.799eV) + 0.4330492E+00 ( 11.784eV) + 0.4185008E+00 ( 11.388eV) + 0.4055831E+00 ( 11.037eV) + 0.3938612E+00 ( 10.718eV) + 0.3893354E+00 ( 10.594eV) + 0.3739634E+00 ( 10.176eV) + 0.3626489E+00 ( 9.868eV) + 0.3396793E+00 ( 9.243eV) + 0.3201767E+00 ( 8.713eV) + 0.3160168E+00 ( 8.599eV) + 0.3018691E+00 ( 8.214eV) + 0.2949589E+00 ( 8.026eV) + 0.2938208E+00 ( 7.995eV) + 0.2619903E+00 ( 7.129eV) + 0.2520833E+00 ( 6.860eV) + 0.2294726E+00 ( 6.244eV) + 0.2016824E+00 ( 5.488eV) + 0.1761091E+00 ( 4.792eV) + 0.1735654E+00 ( 4.723eV) + 0.1441376E+00 ( 3.922eV) + 0.1379503E+00 ( 3.754eV) + 0.9121136E-01 ( 2.482eV) + -0.4552156E-01 ( -1.239eV) + -0.9507222E-01 ( -2.587eV) + -0.1386449E+00 ( -3.773eV) + -0.1450091E+00 ( -3.946eV) + -0.1643204E+00 ( -4.471eV) + -0.1685542E+00 ( -4.587eV) + -0.1828567E+00 ( -4.976eV) + -0.2297875E+00 ( -6.253eV) + -0.2559070E+00 ( -6.964eV) + -0.3072046E+00 ( -8.360eV) + -0.3370542E+00 ( -9.172eV) + -0.4293832E+00 ( -11.684eV) + + Total PSPW energy : -0.2087224179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307409E+01 + main loop : 0.214301E+02 + epilogue : 0.380802E-01 + total : 0.245423E+02 + cputime/step: 0.168741E+00 ( 127 evalulations, 52 linesearches) + + +Time spent doing total step + FFTs : 0.156884E+00 0.123531E-02 + dot products : 0.479744E+01 0.377751E-01 + geodesic : 0.367379E+01 0.289275E-01 + ffm_dgemm : 0.801681E+00 0.631245E-02 + fmf_dgemm : 0.288377E+01 0.227069E-01 + m_diagonalize : 0.617020E-01 0.485843E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.449862E+00 0.354222E-02 + local pseudopotentials : 0.582933E-03 0.459003E-05 + non-local pseudopotentials : 0.612823E+01 0.482538E-01 + hartree potentials : 0.188255E-01 0.148233E-03 + ion-ion interaction : 0.177877E+01 0.140060E-01 + structure factors : 0.165807E+00 0.130557E-02 + phase factors : 0.669956E-04 0.527525E-06 + masking and packing : 0.587475E+00 0.462578E-02 + queue fft : 0.607946E+01 0.478698E-01 + queue fft (serial) : 0.320760E+01 0.252567E-01 + queue fft (message passing): 0.233722E+01 0.184033E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:36 2011 <<< + Line search: + step= 0.90 grad=-3.8D-02 hess= 6.5D-02 energy= -208.722418 mode=bracket + new step= 0.30 predicted energy= -208.745878 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.281 > + a2=< -0.032 10.987 -0.008 > + a3=< -1.381 -0.083 10.002 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.625 > + lattice: a= 6.642 b= 10.987 c= 10.097 + alpha= 90.487 beta= 95.433 gamma= 90.841 + omega= 733.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62565998 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087345775E+03 -0.19855E-02 0.40881E+00 + - 10 steepest descent iterations performed + 20 -0.2087380230E+03 -0.22742E-04 0.10265E-03 + 30 -0.2087380848E+03 -0.59013E-06 0.27254E-05 + 40 -0.2087380863E+03 -0.17250E-07 0.47261E-07 + 50 -0.2087380864E+03 -0.73020E-09 0.11829E-08 + 60 -0.2087380864E+03 -0.70273E-09 0.45361E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087380864E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2222472625E+02 ( 0.46302E+00/electron) + hartree energy : 0.4844480502E+02 ( 0.10093E+01/electron) + exc-corr energy : -0.5252940181E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1979214540E+03 ( -0.94248E+01/ion) + + kinetic (planewave) : 0.1479989850E+03 ( 0.30833E+01/electron) + V_local (planewave) : -0.1507708237E+03 ( -0.31411E+01/electron) + V_nl (planewave) : -0.3960196907E+01 ( -0.82504E-01/electron) + V_Coul (planewave) : 0.9688961004E+02 ( 0.20185E+01/electron) + V_xc. (planewave) : -0.6793284819E+02 ( -0.14153E+01/electron) + Virial Coefficient : -0.8498319008E+00 + + orbital energies: + 0.6479615E+00 ( 17.632eV) + 0.5819212E+00 ( 15.835eV) + 0.5799999E+00 ( 15.783eV) + 0.5682218E+00 ( 15.462eV) + 0.5527567E+00 ( 15.041eV) + 0.5320007E+00 ( 14.477eV) + 0.5209471E+00 ( 14.176eV) + 0.5121868E+00 ( 13.937eV) + 0.5003343E+00 ( 13.615eV) + 0.4876011E+00 ( 13.268eV) + 0.4737677E+00 ( 12.892eV) + 0.4730709E+00 ( 12.873eV) + 0.4542783E+00 ( 12.362eV) + 0.4368392E+00 ( 11.887eV) + 0.4281853E+00 ( 11.652eV) + 0.4184634E+00 ( 11.387eV) + 0.4032114E+00 ( 10.972eV) + 0.3911985E+00 ( 10.645eV) + 0.3875897E+00 ( 10.547eV) + 0.3717698E+00 ( 10.116eV) + 0.3642667E+00 ( 9.912eV) + 0.3373220E+00 ( 9.179eV) + 0.3223624E+00 ( 8.772eV) + 0.3139328E+00 ( 8.543eV) + 0.3006491E+00 ( 8.181eV) + 0.2918615E+00 ( 7.942eV) + 0.2908698E+00 ( 7.915eV) + 0.2656096E+00 ( 7.228eV) + 0.2517511E+00 ( 6.851eV) + 0.2297383E+00 ( 6.252eV) + 0.2024319E+00 ( 5.508eV) + 0.1805096E+00 ( 4.912eV) + 0.1760439E+00 ( 4.790eV) + 0.1439289E+00 ( 3.917eV) + 0.1372130E+00 ( 3.734eV) + 0.9270545E-01 ( 2.523eV) + -0.4614225E-01 ( -1.256eV) + -0.9788612E-01 ( -2.664eV) + -0.1463061E+00 ( -3.981eV) + -0.1480371E+00 ( -4.028eV) + -0.1645062E+00 ( -4.476eV) + -0.1694316E+00 ( -4.611eV) + -0.1808862E+00 ( -4.922eV) + -0.2296790E+00 ( -6.250eV) + -0.2630145E+00 ( -7.157eV) + -0.3098583E+00 ( -8.432eV) + -0.3281287E+00 ( -8.929eV) + -0.4272623E+00 ( -11.626eV) + + Total PSPW energy : -0.2087380864E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307287E+01 + main loop : 0.204729E+02 + epilogue : 0.370109E-01 + total : 0.235828E+02 + cputime/step: 0.163783E+00 ( 125 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.153776E+00 0.123021E-02 + dot products : 0.444760E+01 0.355808E-01 + geodesic : 0.345994E+01 0.276795E-01 + ffm_dgemm : 0.782530E+00 0.626024E-02 + fmf_dgemm : 0.270531E+01 0.216425E-01 + m_diagonalize : 0.599453E-01 0.479563E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.442775E+00 0.354220E-02 + local pseudopotentials : 0.586987E-03 0.469589E-05 + non-local pseudopotentials : 0.564642E+01 0.451714E-01 + hartree potentials : 0.187368E-01 0.149895E-03 + ion-ion interaction : 0.177966E+01 0.142373E-01 + structure factors : 0.161026E+00 0.128821E-02 + phase factors : 0.610352E-04 0.488281E-06 + masking and packing : 0.565037E+00 0.452030E-02 + queue fft : 0.590548E+01 0.472439E-01 + queue fft (serial) : 0.314611E+01 0.251689E-01 + queue fft (message passing): 0.225725E+01 0.180580E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.989 -0.009 > + a3=< -1.383 -0.085 10.007 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.989 c= 10.103 + alpha= 90.505 beta= 95.464 gamma= 90.835 + omega= 733.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62548742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087424854E+03 -0.27945E-03 0.58851E-01 + 20 -0.2087429674E+03 -0.46102E-05 0.14321E-04 + 30 -0.2087429780E+03 -0.13439E-06 0.33180E-06 + 40 -0.2087429783E+03 -0.39754E-08 0.74269E-08 + 50 -0.2087429783E+03 -0.86867E-09 0.16388E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087429783E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2218800414E+02 ( 0.46225E+00/electron) + hartree energy : 0.4829872125E+02 ( 0.10062E+01/electron) + exc-corr energy : -0.5252379371E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980325129E+03 ( -0.94301E+01/ion) + + kinetic (planewave) : 0.1479827568E+03 ( 0.30830E+01/electron) + V_local (planewave) : -0.1505266729E+03 ( -0.31360E+01/electron) + V_nl (planewave) : -0.3941476771E+01 ( -0.82114E-01/electron) + V_Coul (planewave) : 0.9659744251E+02 ( 0.20124E+01/electron) + V_xc. (planewave) : -0.6792404547E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500635843E+00 + + orbital energies: + 0.6482511E+00 ( 17.640eV) + 0.5825020E+00 ( 15.851eV) + 0.5781117E+00 ( 15.731eV) + 0.5670570E+00 ( 15.431eV) + 0.5528870E+00 ( 15.045eV) + 0.5310240E+00 ( 14.450eV) + 0.5195385E+00 ( 14.137eV) + 0.5106841E+00 ( 13.897eV) + 0.4990641E+00 ( 13.580eV) + 0.4875556E+00 ( 13.267eV) + 0.4718110E+00 ( 12.839eV) + 0.4716470E+00 ( 12.834eV) + 0.4525592E+00 ( 12.315eV) + 0.4390650E+00 ( 11.948eV) + 0.4267276E+00 ( 11.612eV) + 0.4178612E+00 ( 11.371eV) + 0.4022376E+00 ( 10.946eV) + 0.3900618E+00 ( 10.614eV) + 0.3859614E+00 ( 10.503eV) + 0.3709938E+00 ( 10.095eV) + 0.3648639E+00 ( 9.929eV) + 0.3370138E+00 ( 9.171eV) + 0.3229252E+00 ( 8.787eV) + 0.3134173E+00 ( 8.529eV) + 0.3023777E+00 ( 8.228eV) + 0.2908881E+00 ( 7.916eV) + 0.2872349E+00 ( 7.816eV) + 0.2668008E+00 ( 7.260eV) + 0.2517489E+00 ( 6.850eV) + 0.2295328E+00 ( 6.246eV) + 0.2028095E+00 ( 5.519eV) + 0.1829381E+00 ( 4.978eV) + 0.1764780E+00 ( 4.802eV) + 0.1441945E+00 ( 3.924eV) + 0.1371982E+00 ( 3.733eV) + 0.9356604E-01 ( 2.546eV) + -0.4619881E-01 ( -1.257eV) + -0.9906553E-01 ( -2.696eV) + -0.1486922E+00 ( -4.046eV) + -0.1491963E+00 ( -4.060eV) + -0.1650010E+00 ( -4.490eV) + -0.1694859E+00 ( -4.612eV) + -0.1802794E+00 ( -4.906eV) + -0.2298347E+00 ( -6.254eV) + -0.2654108E+00 ( -7.222eV) + -0.3105302E+00 ( -8.450eV) + -0.3252705E+00 ( -8.851eV) + -0.4266212E+00 ( -11.609eV) + + Total PSPW energy : -0.2087429783E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306740E+01 + main loop : 0.161303E+02 + epilogue : 0.383730E-01 + total : 0.192360E+02 + cputime/step: 0.156605E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.124804E+00 0.121169E-02 + dot products : 0.329932E+01 0.320323E-01 + geodesic : 0.308450E+01 0.299466E-01 + ffm_dgemm : 0.546115E+00 0.530209E-02 + fmf_dgemm : 0.223397E+01 0.216890E-01 + m_diagonalize : 0.527642E-01 0.512274E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.365551E+00 0.354904E-02 + local pseudopotentials : 0.591040E-03 0.573825E-05 + non-local pseudopotentials : 0.413829E+01 0.401775E-01 + hartree potentials : 0.154426E-01 0.149928E-03 + ion-ion interaction : 0.148564E+01 0.144237E-01 + structure factors : 0.127298E+00 0.123591E-02 + phase factors : 0.629425E-04 0.611092E-06 + masking and packing : 0.452512E+00 0.439332E-02 + queue fft : 0.465521E+01 0.451962E-01 + queue fft (serial) : 0.256796E+01 0.249317E-01 + queue fft (message passing): 0.169875E+01 0.164927E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:19 2011 <<< +warning: line search wanted E= -208.745878 found E= -208.738086 Backtracked to alpha= 0.07 + + -------- + Step 37 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.02575031 5.18965242 3.16989433 + 2 Si 14.0000 4.19538307 5.63684205 7.10576558 + 3 Si 14.0000 1.37874486 9.72111311 3.96934056 + 4 Si 14.0000 3.84238852 1.10538136 6.30631935 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74345352 7.64549227 8.81525343 + 7 Mg 12.0000 4.47767987 3.18100220 1.46040648 + 8 O 8.0000 0.58054974 8.26434581 1.60337842 + 9 O 8.0000 4.64058365 2.56214866 8.67228149 + 10 O 8.0000 3.62049428 6.74501965 3.88126206 + 11 O 8.0000 1.60063910 4.08147482 6.39439785 + 12 O 8.0000 1.75318946 4.55580824 0.35184218 + 13 O 8.0000 3.46794393 6.27068623 9.92381772 + 14 O 8.0000 1.35729031 1.58080951 2.59191536 + 15 O 8.0000 3.86384307 9.24568496 7.68374455 + 16 O 8.0000 4.37899395 10.64945919 3.59724700 + 17 O 8.0000 0.84213943 0.17703528 6.67841291 + 18 O 8.0000 0.09891918 7.30391926 5.52751471 + 19 O 8.0000 5.12221420 3.52257521 4.74814520 + 20 H 1.0000 4.78903202 8.28697216 4.22175526 + 21 H 1.0000 0.43210136 2.53952231 6.05390465 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.989 -0.009 > + a3=< -1.383 -0.085 10.007 > + a= 6.642 b= 10.989 c= 10.103 + alpha= 90.505 beta= 95.464 gamma= 90.835 + omega= 733.9 reciprocal lattice vectors in a.u. b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:19 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.989 -0.009 > + a3=< -1.383 -0.085 10.007 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.989 c= 10.103 + alpha= 90.505 beta= 95.464 gamma= 90.835 + omega= 733.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62548742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087429783E+03 -0.37170E-09 0.34488E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087429783E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2218800453E+02 ( 0.46225E+00/electron) + hartree energy : 0.4829872165E+02 ( 0.10062E+01/electron) + exc-corr energy : -0.5252379373E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980325129E+03 ( -0.94301E+01/ion) + + kinetic (planewave) : 0.1479827563E+03 ( 0.30830E+01/electron) + V_local (planewave) : -0.1505266736E+03 ( -0.31360E+01/electron) + V_nl (planewave) : -0.3941475998E+01 ( -0.82114E-01/electron) + V_Coul (planewave) : 0.9659744330E+02 ( 0.20124E+01/electron) + V_xc. (planewave) : -0.6792404551E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500635812E+00 + + orbital energies: + 0.6482511E+00 ( 17.640eV) + 0.5825020E+00 ( 15.851eV) + 0.5781117E+00 ( 15.731eV) + 0.5670570E+00 ( 15.431eV) + 0.5528869E+00 ( 15.045eV) + 0.5310240E+00 ( 14.450eV) + 0.5195385E+00 ( 14.137eV) + 0.5106841E+00 ( 13.897eV) + 0.4990642E+00 ( 13.580eV) + 0.4875556E+00 ( 13.267eV) + 0.4718110E+00 ( 12.839eV) + 0.4716470E+00 ( 12.834eV) + 0.4525592E+00 ( 12.315eV) + 0.4390650E+00 ( 11.948eV) + 0.4267276E+00 ( 11.612eV) + 0.4178612E+00 ( 11.371eV) + 0.4022376E+00 ( 10.946eV) + 0.3900618E+00 ( 10.614eV) + 0.3859614E+00 ( 10.503eV) + 0.3709938E+00 ( 10.095eV) + 0.3648639E+00 ( 9.929eV) + 0.3370138E+00 ( 9.171eV) + 0.3229252E+00 ( 8.787eV) + 0.3134173E+00 ( 8.529eV) + 0.3023778E+00 ( 8.228eV) + 0.2908881E+00 ( 7.916eV) + 0.2872349E+00 ( 7.816eV) + 0.2668008E+00 ( 7.260eV) + 0.2517489E+00 ( 6.850eV) + 0.2295328E+00 ( 6.246eV) + 0.2028095E+00 ( 5.519eV) + 0.1829381E+00 ( 4.978eV) + 0.1764781E+00 ( 4.802eV) + 0.1441945E+00 ( 3.924eV) + 0.1371982E+00 ( 3.733eV) + 0.9356606E-01 ( 2.546eV) + -0.4619882E-01 ( -1.257eV) + -0.9906552E-01 ( -2.696eV) + -0.1486923E+00 ( -4.046eV) + -0.1491963E+00 ( -4.060eV) + -0.1650010E+00 ( -4.490eV) + -0.1694858E+00 ( -4.612eV) + -0.1802794E+00 ( -4.906eV) + -0.2298347E+00 ( -6.254eV) + -0.2654107E+00 ( -7.222eV) + -0.3105302E+00 ( -8.450eV) + -0.3252705E+00 ( -8.851eV) + -0.4266212E+00 ( -11.609eV) + + Total PSPW energy : -0.2087429783E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00710 0.00486 -0.00068 ) + 2 Si ( -0.00710 -0.00486 0.00068 ) + 3 Si ( -0.01473 -0.00319 0.02334 ) + 4 Si ( 0.01473 0.00319 -0.02334 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.01216 0.01642 -0.00896 ) + 7 Mg ( -0.01216 -0.01642 0.00896 ) + 8 O ( -0.00913 -0.00250 0.00471 ) + 9 O ( 0.00913 0.00250 -0.00471 ) + 10 O ( -0.00591 0.00441 0.01663 ) + 11 O ( 0.00591 -0.00441 -0.01663 ) + 12 O ( 0.00019 -0.01007 -0.00321 ) + 13 O ( -0.00019 0.01007 0.00321 ) + 14 O ( 0.00088 -0.00183 0.00190 ) + 15 O ( -0.00088 0.00183 -0.00190 ) + 16 O ( 0.01114 -0.02164 -0.00715 ) + 17 O ( -0.01114 0.02164 0.00715 ) + 18 O ( -0.00592 -0.00188 0.01338 ) + 19 O ( 0.00592 0.00188 -0.01338 ) + 20 H ( -0.00449 0.00068 -0.02513 ) + 21 H ( 0.00449 -0.00068 0.02513 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.827057E-01 + |F|/nion = 0.393837E-02 + max|Fatom|= 0.277878E-01 ( 1.429eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00023 0.01575 -0.06508 ) + ( 0.01606 0.01175 -0.05239 ) + ( -0.08286 -0.04732 0.07454 ) + =================================================== + |S| = 0.14929E+00 + pressure = 0.288E-01 au + = 0.849E+01 Mbar + = 0.849E+03 GPa + = 0.837E+07 atm + + + dE/da = -0.00343 + dE/db = 0.01175 + dE/dc = 0.08319 + dE/dalpha = 0.52912 + dE/dbeta = 0.54985 + dE/dgamma = -0.10114 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225883E+00 + main loop : 0.556667E+01 + epilogue : 0.367551E-01 + total : 0.582930E+01 + cputime/step: 0.139167E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334008E-01 0.835019E-02 + dot products : 0.359044E+00 0.897610E-01 + geodesic : 0.437303E-01 0.109326E-01 + ffm_dgemm : 0.135007E-01 0.337517E-02 + fmf_dgemm : 0.398002E-01 0.995004E-02 + m_diagonalize : 0.239491E-02 0.598729E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142200E-01 0.355500E-02 + local pseudopotentials : 0.434208E-02 0.108552E-02 + non-local pseudopotentials : 0.568988E+00 0.142247E+00 + hartree potentials : 0.628471E-03 0.157118E-03 + ion-ion interaction : 0.124466E+01 0.311164E+00 + structure factors : 0.321050E-01 0.802624E-02 + phase factors : 0.610352E-04 0.152588E-04 + masking and packing : 0.448956E-01 0.112239E-01 + queue fft : 0.179598E+00 0.448996E-01 + queue fft (serial) : 0.100953E+00 0.252382E-01 + queue fft (message passing): 0.641861E-01 0.160465E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 37 -208.74297828 -2.8D-03 0.25425 0.09849 0.00080 0.00179 3009.7 + ok ok + + Restricting overall step due to large component. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975306221936 48.00000000000000 2.4693778064488470E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.378 -0.080 9.994 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.089 + alpha= 90.463 beta= 95.389 gamma= 90.847 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62588281 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2086738698E+03 -0.77456E-02 0.14988E+01 + - 10 steepest descent iterations performed + 20 -0.2086872519E+03 -0.88126E-04 0.39527E-03 + 30 -0.2086874720E+03 -0.22632E-05 0.94832E-05 + 40 -0.2086874784E+03 -0.73582E-07 0.22598E-06 + 50 -0.2086874786E+03 -0.30165E-08 0.47503E-08 + 60 -0.2086874787E+03 -0.77614E-09 0.10932E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2086874787E+03 ( -0.99375E+01/ion) + total orbital energy: 0.2234432408E+02 ( 0.46551E+00/electron) + hartree energy : 0.4962865808E+02 ( 0.10339E+01/electron) + exc-corr energy : -0.5255321637E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.1968197016E+03 ( -0.93724E+01/ion) + + kinetic (planewave) : 0.1481532416E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1530568894E+03 ( -0.31887E+01/electron) + V_nl (planewave) : -0.4039571011E+01 ( -0.84158E-01/electron) + V_Coul (planewave) : 0.9925731617E+02 ( 0.20679E+01/electron) + V_xc. (planewave) : -0.6796977327E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8491809978E+00 + + orbital energies: + 0.6501505E+00 ( 17.692eV) + 0.5900171E+00 ( 16.055eV) + 0.5852461E+00 ( 15.925eV) + 0.5693058E+00 ( 15.492eV) + 0.5489602E+00 ( 14.938eV) + 0.5356207E+00 ( 14.575eV) + 0.5243026E+00 ( 14.267eV) + 0.5182538E+00 ( 14.103eV) + 0.5098339E+00 ( 13.873eV) + 0.4901262E+00 ( 13.337eV) + 0.4798277E+00 ( 13.057eV) + 0.4793315E+00 ( 13.043eV) + 0.4588249E+00 ( 12.485eV) + 0.4372513E+00 ( 11.898eV) + 0.4328813E+00 ( 11.779eV) + 0.4148292E+00 ( 11.288eV) + 0.4062142E+00 ( 11.054eV) + 0.3938463E+00 ( 10.717eV) + 0.3894579E+00 ( 10.598eV) + 0.3762310E+00 ( 10.238eV) + 0.3605365E+00 ( 9.811eV) + 0.3400680E+00 ( 9.254eV) + 0.3185307E+00 ( 8.668eV) + 0.3170474E+00 ( 8.627eV) + 0.3073869E+00 ( 8.364eV) + 0.2932634E+00 ( 7.980eV) + 0.2922849E+00 ( 7.954eV) + 0.2578021E+00 ( 7.015eV) + 0.2517613E+00 ( 6.851eV) + 0.2278267E+00 ( 6.200eV) + 0.2025395E+00 ( 5.511eV) + 0.1758603E+00 ( 4.785eV) + 0.1690420E+00 ( 4.600eV) + 0.1446090E+00 ( 3.935eV) + 0.1394047E+00 ( 3.793eV) + 0.9037563E-01 ( 2.459eV) + -0.4608805E-01 ( -1.254eV) + -0.9597956E-01 ( -2.612eV) + -0.1361972E+00 ( -3.706eV) + -0.1431737E+00 ( -3.896eV) + -0.1663050E+00 ( -4.525eV) + -0.1687611E+00 ( -4.592eV) + -0.1853066E+00 ( -5.042eV) + -0.2304603E+00 ( -6.271eV) + -0.2524190E+00 ( -6.869eV) + -0.3060138E+00 ( -8.327eV) + -0.3444214E+00 ( -9.372eV) + -0.4315633E+00 ( -11.744eV) + + Total PSPW energy : -0.2086874787E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307891E+01 + main loop : 0.212334E+02 + epilogue : 0.368991E-01 + total : 0.243492E+02 + cputime/step: 0.160859E+00 ( 132 evalulations, 54 linesearches) + + +Time spent doing total step + FFTs : 0.160951E+00 0.121932E-02 + dot products : 0.445410E+01 0.337432E-01 + geodesic : 0.376161E+01 0.284971E-01 + ffm_dgemm : 0.803368E+00 0.608612E-02 + fmf_dgemm : 0.294361E+01 0.223001E-01 + m_diagonalize : 0.631280E-01 0.478242E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.467601E+00 0.354243E-02 + local pseudopotentials : 0.606775E-03 0.459678E-05 + non-local pseudopotentials : 0.578399E+01 0.438181E-01 + hartree potentials : 0.194144E-01 0.147079E-03 + ion-ion interaction : 0.177978E+01 0.134832E-01 + structure factors : 0.161819E+00 0.122590E-02 + phase factors : 0.700951E-04 0.531023E-06 + masking and packing : 0.582270E+00 0.441114E-02 + queue fft : 0.614105E+01 0.465231E-01 + queue fft (serial) : 0.330833E+01 0.250631E-01 + queue fft (message passing): 0.230237E+01 0.174422E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:49 2011 <<< + Line search: + step= 0.46 grad=-9.2D-02 hess= 4.7D-01 energy= -208.687479 mode=bracket + new step= 0.10 predicted energy= -208.747499 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.279 > + a2=< -0.032 10.988 -0.008 > + a3=< -1.382 -0.084 10.004 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.100 + alpha= 90.496 beta= 95.448 gamma= 90.837 + omega= 733.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62557258 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087322606E+03 -0.46672E-02 0.92960E+00 + - 10 steepest descent iterations performed + 20 -0.2087402680E+03 -0.51546E-04 0.24018E-03 + 30 -0.2087404037E+03 -0.12958E-05 0.57473E-05 + 40 -0.2087404072E+03 -0.35846E-07 0.98310E-07 + 50 -0.2087404073E+03 -0.17518E-08 0.25578E-08 + 60 -0.2087404073E+03 -0.54068E-09 0.44914E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087404073E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2221186836E+02 ( 0.46275E+00/electron) + hartree energy : 0.4847827923E+02 ( 0.10100E+01/electron) + exc-corr energy : -0.5252709563E+02 ( -0.10943E+01/electron) + ion-ion energy : -0.1978768911E+03 ( -0.94227E+01/ion) + + kinetic (planewave) : 0.1479916704E+03 ( 0.30832E+01/electron) + V_local (planewave) : -0.1508412805E+03 ( -0.31425E+01/electron) + V_nl (planewave) : -0.3965089669E+01 ( -0.82606E-01/electron) + V_Coul (planewave) : 0.9695655845E+02 ( 0.20199E+01/electron) + V_xc. (planewave) : -0.6792999028E+02 ( -0.14152E+01/electron) + Virial Coefficient : -0.8499113612E+00 + + orbital energies: + 0.6479650E+00 ( 17.632eV) + 0.5816188E+00 ( 15.827eV) + 0.5798469E+00 ( 15.779eV) + 0.5677877E+00 ( 15.450eV) + 0.5526197E+00 ( 15.038eV) + 0.5316336E+00 ( 14.467eV) + 0.5206957E+00 ( 14.169eV) + 0.5119894E+00 ( 13.932eV) + 0.5002851E+00 ( 13.614eV) + 0.4874946E+00 ( 13.266eV) + 0.4735834E+00 ( 12.887eV) + 0.4728477E+00 ( 12.867eV) + 0.4544400E+00 ( 12.366eV) + 0.4363930E+00 ( 11.875eV) + 0.4281409E+00 ( 11.650eV) + 0.4184611E+00 ( 11.387eV) + 0.4031799E+00 ( 10.971eV) + 0.3911453E+00 ( 10.644eV) + 0.3876402E+00 ( 10.548eV) + 0.3718877E+00 ( 10.120eV) + 0.3636974E+00 ( 9.897eV) + 0.3371990E+00 ( 9.176eV) + 0.3221980E+00 ( 8.768eV) + 0.3139864E+00 ( 8.544eV) + 0.3003617E+00 ( 8.173eV) + 0.2915819E+00 ( 7.934eV) + 0.2912574E+00 ( 7.926eV) + 0.2651140E+00 ( 7.214eV) + 0.2515772E+00 ( 6.846eV) + 0.2295098E+00 ( 6.245eV) + 0.2025112E+00 ( 5.511eV) + 0.1800593E+00 ( 4.900eV) + 0.1758582E+00 ( 4.785eV) + 0.1439145E+00 ( 3.916eV) + 0.1373014E+00 ( 3.736eV) + 0.9246406E-01 ( 2.516eV) + -0.4633446E-01 ( -1.261eV) + -0.9804745E-01 ( -2.668eV) + -0.1462433E+00 ( -3.980eV) + -0.1480038E+00 ( -4.027eV) + -0.1647185E+00 ( -4.482eV) + -0.1696539E+00 ( -4.617eV) + -0.1810585E+00 ( -4.927eV) + -0.2297208E+00 ( -6.251eV) + -0.2627000E+00 ( -7.148eV) + -0.3097659E+00 ( -8.429eV) + -0.3286661E+00 ( -8.944eV) + -0.4274001E+00 ( -11.630eV) + + Total PSPW energy : -0.2087404073E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306334E+01 + main loop : 0.211992E+02 + epilogue : 0.367291E-01 + total : 0.242993E+02 + cputime/step: 0.163071E+00 ( 130 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.160291E+00 0.123301E-02 + dot products : 0.445582E+01 0.342755E-01 + geodesic : 0.377076E+01 0.290059E-01 + ffm_dgemm : 0.797329E+00 0.613330E-02 + fmf_dgemm : 0.293557E+01 0.225813E-01 + m_diagonalize : 0.616779E-01 0.474446E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.461209E+00 0.354776E-02 + local pseudopotentials : 0.583887E-03 0.449144E-05 + non-local pseudopotentials : 0.576523E+01 0.443479E-01 + hartree potentials : 0.198665E-01 0.152819E-03 + ion-ion interaction : 0.177971E+01 0.136901E-01 + structure factors : 0.162944E+00 0.125342E-02 + phase factors : 0.648499E-04 0.498845E-06 + masking and packing : 0.577675E+00 0.444365E-02 + queue fft : 0.609215E+01 0.468627E-01 + queue fft (serial) : 0.325752E+01 0.250578E-01 + queue fft (message passing): 0.231203E+01 0.177848E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.988 -0.009 > + a3=< -1.383 -0.084 10.006 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.102 + alpha= 90.503 beta= 95.460 gamma= 90.836 + omega= 733.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62550871 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087418241E+03 -0.20052E-03 0.42851E-01 + 20 -0.2087421662E+03 -0.31716E-05 0.10112E-04 + 30 -0.2087421734E+03 -0.91068E-07 0.21277E-06 + 40 -0.2087421736E+03 -0.26281E-08 0.49000E-08 + 50 -0.2087421736E+03 -0.75175E-09 0.84790E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087421736E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2219347431E+02 ( 0.46236E+00/electron) + hartree energy : 0.4833771738E+02 ( 0.10070E+01/electron) + exc-corr energy : -0.5252413208E+02 ( -0.10943E+01/electron) + ion-ion energy : -0.1979986860E+03 ( -0.94285E+01/ion) + + kinetic (planewave) : 0.1479809329E+03 ( 0.30829E+01/electron) + V_local (planewave) : -0.1505925059E+03 ( -0.31373E+01/electron) + V_nl (planewave) : -0.3945499907E+01 ( -0.82198E-01/electron) + V_Coul (planewave) : 0.9667543477E+02 ( 0.20141E+01/electron) + V_xc. (planewave) : -0.6792488760E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500247710E+00 + + orbital energies: + 0.6481490E+00 ( 17.637eV) + 0.5822101E+00 ( 15.843eV) + 0.5785209E+00 ( 15.742eV) + 0.5672299E+00 ( 15.435eV) + 0.5528288E+00 ( 15.043eV) + 0.5311634E+00 ( 14.454eV) + 0.5197555E+00 ( 14.143eV) + 0.5109966E+00 ( 13.905eV) + 0.4993213E+00 ( 13.587eV) + 0.4875503E+00 ( 13.267eV) + 0.4722498E+00 ( 12.851eV) + 0.4718881E+00 ( 12.841eV) + 0.4531303E+00 ( 12.330eV) + 0.4383816E+00 ( 11.929eV) + 0.4270566E+00 ( 11.621eV) + 0.4180312E+00 ( 11.375eV) + 0.4024135E+00 ( 10.950eV) + 0.3903329E+00 ( 10.622eV) + 0.3864578E+00 ( 10.516eV) + 0.3712360E+00 ( 10.102eV) + 0.3645822E+00 ( 9.921eV) + 0.3370165E+00 ( 9.171eV) + 0.3227291E+00 ( 8.782eV) + 0.3135312E+00 ( 8.532eV) + 0.3018985E+00 ( 8.215eV) + 0.2910861E+00 ( 7.921eV) + 0.2882143E+00 ( 7.843eV) + 0.2664156E+00 ( 7.250eV) + 0.2516933E+00 ( 6.849eV) + 0.2295752E+00 ( 6.247eV) + 0.2027239E+00 ( 5.516eV) + 0.1822444E+00 ( 4.959eV) + 0.1763031E+00 ( 4.797eV) + 0.1441072E+00 ( 3.921eV) + 0.1372148E+00 ( 3.734eV) + 0.9329909E-01 ( 2.539eV) + -0.4624477E-01 ( -1.258eV) + -0.9880992E-01 ( -2.689eV) + -0.1484560E+00 ( -4.040eV) + -0.1485553E+00 ( -4.042eV) + -0.1648967E+00 ( -4.487eV) + -0.1695364E+00 ( -4.613eV) + -0.1804825E+00 ( -4.911eV) + -0.2298010E+00 ( -6.253eV) + -0.2647700E+00 ( -7.205eV) + -0.3103686E+00 ( -8.446eV) + -0.3260786E+00 ( -8.873eV) + -0.4268014E+00 ( -11.614eV) + + Total PSPW energy : -0.2087421736E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306733E+01 + main loop : 0.168625E+02 + epilogue : 0.366020E-01 + total : 0.199664E+02 + cputime/step: 0.162139E+00 ( 104 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.127846E+00 0.122929E-02 + dot products : 0.349137E+01 0.335708E-01 + geodesic : 0.309604E+01 0.297696E-01 + ffm_dgemm : 0.550713E+00 0.529532E-02 + fmf_dgemm : 0.232333E+01 0.223397E-01 + m_diagonalize : 0.515785E-01 0.495947E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.369144E+00 0.354946E-02 + local pseudopotentials : 0.619173E-03 0.595359E-05 + non-local pseudopotentials : 0.453053E+01 0.435628E-01 + hartree potentials : 0.162547E-01 0.156295E-03 + ion-ion interaction : 0.148372E+01 0.142665E-01 + structure factors : 0.133513E+00 0.128378E-02 + phase factors : 0.669956E-04 0.644189E-06 + masking and packing : 0.471738E+00 0.453594E-02 + queue fft : 0.484815E+01 0.466169E-01 + queue fft (serial) : 0.259372E+01 0.249396E-01 + queue fft (message passing): 0.183927E+01 0.176853E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.277 > + a2=< -0.031 10.989 -0.009 > + a3=< -1.383 -0.085 10.008 > + reciprocal: b1=< 0.942 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.989 c= 10.103 + alpha= 90.507 beta= 95.468 gamma= 90.834 + omega= 733.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1688 waves 1688 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62546613 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087405554E+03 -0.90194E-04 0.19240E-01 + 20 -0.2087407094E+03 -0.14179E-05 0.44513E-05 + 30 -0.2087407127E+03 -0.43181E-07 0.91472E-07 + 40 -0.2087407128E+03 -0.13769E-08 0.24154E-08 + 50 -0.2087407128E+03 -0.74324E-09 0.17281E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087407128E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2218309288E+02 ( 0.46215E+00/electron) + hartree energy : 0.4826043541E+02 ( 0.10054E+01/electron) + exc-corr energy : -0.5252315697E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980630133E+03 ( -0.94316E+01/ion) + + kinetic (planewave) : 0.1479776435E+03 ( 0.30829E+01/electron) + V_local (planewave) : -0.1504603309E+03 ( -0.31346E+01/electron) + V_nl (planewave) : -0.3932290572E+01 ( -0.81923E-01/electron) + V_Coul (planewave) : 0.9652087082E+02 ( 0.20109E+01/electron) + V_xc. (planewave) : -0.6792279997E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500915925E+00 + + orbital energies: + 0.6482984E+00 ( 17.641eV) + 0.5828137E+00 ( 15.859eV) + 0.5776824E+00 ( 15.720eV) + 0.5668414E+00 ( 15.425eV) + 0.5528632E+00 ( 15.044eV) + 0.5309364E+00 ( 14.448eV) + 0.5194131E+00 ( 14.134eV) + 0.5104214E+00 ( 13.889eV) + 0.4988819E+00 ( 13.575eV) + 0.4876094E+00 ( 13.269eV) + 0.4714572E+00 ( 12.829eV) + 0.4714043E+00 ( 12.828eV) + 0.4521603E+00 ( 12.304eV) + 0.4397620E+00 ( 11.967eV) + 0.4264716E+00 ( 11.605eV) + 0.4177252E+00 ( 11.367eV) + 0.4021690E+00 ( 10.944eV) + 0.3897043E+00 ( 10.604eV) + 0.3854016E+00 ( 10.487eV) + 0.3707519E+00 ( 10.089eV) + 0.3651779E+00 ( 9.937eV) + 0.3369807E+00 ( 9.170eV) + 0.3230423E+00 ( 8.790eV) + 0.3132628E+00 ( 8.524eV) + 0.3029280E+00 ( 8.243eV) + 0.2907110E+00 ( 7.911eV) + 0.2862841E+00 ( 7.790eV) + 0.2671818E+00 ( 7.270eV) + 0.2518184E+00 ( 6.852eV) + 0.2295413E+00 ( 6.246eV) + 0.2028865E+00 ( 5.521eV) + 0.1836205E+00 ( 4.997eV) + 0.1767313E+00 ( 4.809eV) + 0.1442794E+00 ( 3.926eV) + 0.1371441E+00 ( 3.732eV) + 0.9382639E-01 ( 2.553eV) + -0.4617527E-01 ( -1.257eV) + -0.9934250E-01 ( -2.703eV) + -0.1488541E+00 ( -4.051eV) + -0.1499688E+00 ( -4.081eV) + -0.1651570E+00 ( -4.494eV) + -0.1694465E+00 ( -4.611eV) + -0.1801159E+00 ( -4.901eV) + -0.2299165E+00 ( -6.256eV) + -0.2660194E+00 ( -7.239eV) + -0.3106621E+00 ( -8.454eV) + -0.3245215E+00 ( -8.831eV) + -0.4264595E+00 ( -11.605eV) + + Total PSPW energy : -0.2087407128E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307415E+01 + main loop : 0.154888E+02 + epilogue : 0.374241E-01 + total : 0.186004E+02 + cputime/step: 0.156453E+00 ( 99 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.122942E+00 0.124184E-02 + dot products : 0.316039E+01 0.319232E-01 + geodesic : 0.285132E+01 0.288012E-01 + ffm_dgemm : 0.521114E+00 0.526378E-02 + fmf_dgemm : 0.210723E+01 0.212851E-01 + m_diagonalize : 0.496361E-01 0.501375E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.352339E+00 0.355898E-02 + local pseudopotentials : 0.579834E-03 0.585691E-05 + non-local pseudopotentials : 0.396954E+01 0.400964E-01 + hartree potentials : 0.144780E-01 0.146242E-03 + ion-ion interaction : 0.148520E+01 0.150021E-01 + structure factors : 0.122422E+00 0.123659E-02 + phase factors : 0.631809E-04 0.638191E-06 + masking and packing : 0.470566E+00 0.475319E-02 + queue fft : 0.457304E+01 0.461923E-01 + queue fft (serial) : 0.249296E+01 0.251814E-01 + queue fft (message passing): 0.170431E+01 0.172152E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996214941186 48.00000000000000 3.7850588142873676E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.988 -0.009 > + a3=< -1.383 -0.084 10.006 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.102 + alpha= 90.503 beta= 95.460 gamma= 90.836 + omega= 733.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62550871 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087422575E+03 -0.79038E-04 0.17990E-01 + 20 -0.2087423911E+03 -0.12066E-05 0.38895E-05 + 30 -0.2087423938E+03 -0.35588E-07 0.71148E-07 + 40 -0.2087423939E+03 -0.11759E-08 0.21146E-08 + 50 -0.2087423939E+03 -0.84999E-09 0.43411E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:00:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087423939E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2219677347E+02 ( 0.46243E+00/electron) + hartree energy : 0.4833527472E+02 ( 0.10070E+01/electron) + exc-corr energy : -0.5252357393E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980044438E+03 ( -0.94288E+01/ion) + + kinetic (planewave) : 0.1479788146E+03 ( 0.30829E+01/electron) + V_local (planewave) : -0.1505835308E+03 ( -0.31372E+01/electron) + V_nl (planewave) : -0.3944934618E+01 ( -0.82186E-01/electron) + V_Coul (planewave) : 0.9667054944E+02 ( 0.20140E+01/electron) + V_xc. (planewave) : -0.6792412511E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500003292E+00 + + orbital energies: + 0.6485888E+00 ( 17.649eV) + 0.5821114E+00 ( 15.840eV) + 0.5784104E+00 ( 15.739eV) + 0.5667502E+00 ( 15.422eV) + 0.5531198E+00 ( 15.051eV) + 0.5311283E+00 ( 14.453eV) + 0.5197696E+00 ( 14.144eV) + 0.5108729E+00 ( 13.902eV) + 0.4993190E+00 ( 13.587eV) + 0.4875898E+00 ( 13.268eV) + 0.4722472E+00 ( 12.851eV) + 0.4720293E+00 ( 12.845eV) + 0.4532787E+00 ( 12.334eV) + 0.4385596E+00 ( 11.934eV) + 0.4272634E+00 ( 11.627eV) + 0.4179677E+00 ( 11.374eV) + 0.4024723E+00 ( 10.952eV) + 0.3903956E+00 ( 10.623eV) + 0.3864404E+00 ( 10.516eV) + 0.3712933E+00 ( 10.103eV) + 0.3646944E+00 ( 9.924eV) + 0.3370965E+00 ( 9.173eV) + 0.3229540E+00 ( 8.788eV) + 0.3135787E+00 ( 8.533eV) + 0.3019411E+00 ( 8.216eV) + 0.2910899E+00 ( 7.921eV) + 0.2882593E+00 ( 7.844eV) + 0.2663379E+00 ( 7.247eV) + 0.2516691E+00 ( 6.848eV) + 0.2294887E+00 ( 6.245eV) + 0.2027356E+00 ( 5.517eV) + 0.1823317E+00 ( 4.962eV) + 0.1762649E+00 ( 4.796eV) + 0.1441536E+00 ( 3.923eV) + 0.1371951E+00 ( 3.733eV) + 0.9328969E-01 ( 2.539eV) + -0.4610929E-01 ( -1.255eV) + -0.9883394E-01 ( -2.689eV) + -0.1484897E+00 ( -4.041eV) + -0.1485499E+00 ( -4.042eV) + -0.1648872E+00 ( -4.487eV) + -0.1694247E+00 ( -4.610eV) + -0.1803383E+00 ( -4.907eV) + -0.2296538E+00 ( -6.249eV) + -0.2647974E+00 ( -7.206eV) + -0.3103521E+00 ( -8.445eV) + -0.3260929E+00 ( -8.874eV) + -0.4267716E+00 ( -11.613eV) + + Total PSPW energy : -0.2087423939E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307601E+01 + main loop : 0.163964E+02 + epilogue : 0.376749E-01 + total : 0.195101E+02 + cputime/step: 0.172594E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118036E+00 0.124248E-02 + dot products : 0.368299E+01 0.387683E-01 + geodesic : 0.286121E+01 0.301180E-01 + ffm_dgemm : 0.530266E+00 0.558175E-02 + fmf_dgemm : 0.216966E+01 0.228385E-01 + m_diagonalize : 0.484419E-01 0.509915E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336903E+00 0.354634E-02 + local pseudopotentials : 0.583172E-03 0.613865E-05 + non-local pseudopotentials : 0.470497E+01 0.495260E-01 + hartree potentials : 0.151086E-01 0.159038E-03 + ion-ion interaction : 0.148209E+01 0.156009E-01 + structure factors : 0.133389E+00 0.140409E-02 + phase factors : 0.653267E-04 0.687649E-06 + masking and packing : 0.449800E+00 0.473474E-02 + queue fft : 0.456464E+01 0.480489E-01 + queue fft (serial) : 0.239066E+01 0.251649E-01 + queue fft (message passing): 0.177904E+01 0.187268E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:00:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:12 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.988 -0.009 > + a3=< -1.383 -0.084 10.006 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.102 + alpha= 90.503 beta= 95.460 gamma= 90.836 + omega= 733.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62550871 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087427152E+03 -0.32181E-05 0.80911E-03 + 20 -0.2087427210E+03 -0.75090E-07 0.16728E-06 + 30 -0.2087427212E+03 -0.16464E-08 0.61121E-08 + 40 -0.2087427212E+03 -0.99755E-09 0.63726E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:00:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087427212E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2220338556E+02 ( 0.46257E+00/electron) + hartree energy : 0.4833061827E+02 ( 0.10069E+01/electron) + exc-corr energy : -0.5252245000E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980156260E+03 ( -0.94293E+01/ion) + + kinetic (planewave) : 0.1479745666E+03 ( 0.30828E+01/electron) + V_local (planewave) : -0.1505661240E+03 ( -0.31368E+01/electron) + V_nl (planewave) : -0.3943706102E+01 ( -0.82161E-01/electron) + V_Coul (planewave) : 0.9666123655E+02 ( 0.20138E+01/electron) + V_xc. (planewave) : -0.6792258755E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8499513392E+00 + + orbital energies: + 0.6494697E+00 ( 17.673eV) + 0.5819127E+00 ( 15.835eV) + 0.5781990E+00 ( 15.734eV) + 0.5657839E+00 ( 15.396eV) + 0.5537074E+00 ( 15.067eV) + 0.5310592E+00 ( 14.451eV) + 0.5197965E+00 ( 14.144eV) + 0.5106253E+00 ( 13.895eV) + 0.4993152E+00 ( 13.587eV) + 0.4876713E+00 ( 13.270eV) + 0.4723159E+00 ( 12.852eV) + 0.4722443E+00 ( 12.851eV) + 0.4535790E+00 ( 12.343eV) + 0.4389168E+00 ( 11.944eV) + 0.4276822E+00 ( 11.638eV) + 0.4178405E+00 ( 11.370eV) + 0.4025812E+00 ( 10.955eV) + 0.3905189E+00 ( 10.627eV) + 0.3864093E+00 ( 10.515eV) + 0.3714055E+00 ( 10.107eV) + 0.3649212E+00 ( 9.930eV) + 0.3372588E+00 ( 9.177eV) + 0.3234017E+00 ( 8.800eV) + 0.3136748E+00 ( 8.536eV) + 0.3020248E+00 ( 8.219eV) + 0.2910998E+00 ( 7.921eV) + 0.2883477E+00 ( 7.846eV) + 0.2661826E+00 ( 7.243eV) + 0.2516166E+00 ( 6.847eV) + 0.2293155E+00 ( 6.240eV) + 0.2027586E+00 ( 5.517eV) + 0.1825085E+00 ( 4.966eV) + 0.1761891E+00 ( 4.794eV) + 0.1442458E+00 ( 3.925eV) + 0.1371542E+00 ( 3.732eV) + 0.9327160E-01 ( 2.538eV) + -0.4583608E-01 ( -1.247eV) + -0.9888446E-01 ( -2.691eV) + -0.1485410E+00 ( -4.042eV) + -0.1485570E+00 ( -4.042eV) + -0.1648706E+00 ( -4.486eV) + -0.1692013E+00 ( -4.604eV) + -0.1800514E+00 ( -4.899eV) + -0.2293646E+00 ( -6.241eV) + -0.2648516E+00 ( -7.207eV) + -0.3103183E+00 ( -8.444eV) + -0.3261231E+00 ( -8.874eV) + -0.4267130E+00 ( -11.612eV) + + Total PSPW energy : -0.2087427212E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225807E+00 + main loop : 0.125984E+02 + epilogue : 0.374529E-01 + total : 0.128617E+02 + cputime/step: 0.177442E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.896435E-01 0.126258E-02 + dot products : 0.284477E+01 0.400672E-01 + geodesic : 0.225655E+01 0.317823E-01 + ffm_dgemm : 0.410308E+00 0.577899E-02 + fmf_dgemm : 0.164496E+01 0.231684E-01 + m_diagonalize : 0.357218E-01 0.503124E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251823E+00 0.354680E-02 + local pseudopotentials : 0.599861E-03 0.844875E-05 + non-local pseudopotentials : 0.356435E+01 0.502022E-01 + hartree potentials : 0.117669E-01 0.165731E-03 + ion-ion interaction : 0.118573E+01 0.167004E-01 + structure factors : 0.104516E+00 0.147205E-02 + phase factors : 0.872612E-04 0.122903E-05 + masking and packing : 0.343971E+00 0.484467E-02 + queue fft : 0.343434E+01 0.483710E-01 + queue fft (serial) : 0.179081E+01 0.252226E-01 + queue fft (message passing): 0.134524E+01 0.189470E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:00:25 2011 <<< +warning: line search wanted E= -208.747499 found E= -208.740407 Giving up search, set alpha= 0.01 + + -------- + Step 38 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.02739380 5.19211434 3.16749924 + 2 Si 14.0000 4.19384295 5.63437062 7.10808898 + 3 Si 14.0000 1.37714790 9.71973943 3.97427855 + 4 Si 14.0000 3.84408885 1.10674553 6.30130967 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74115432 7.64298261 8.81246729 + 7 Mg 12.0000 4.48008243 3.18350235 1.46312093 + 8 O 8.0000 0.58457885 8.26361659 1.60570881 + 9 O 8.0000 4.63665790 2.56286837 8.66987941 + 10 O 8.0000 3.62133036 6.74397834 3.88116597 + 11 O 8.0000 1.59990639 4.08250662 6.39442225 + 12 O 8.0000 1.75076134 4.55301272 0.34665009 + 13 O 8.0000 3.47047541 6.27347224 9.92893813 + 14 O 8.0000 1.35926486 1.57633035 2.59359565 + 15 O 8.0000 3.86197189 9.25015461 7.68199257 + 16 O 8.0000 4.38151001 10.64129821 3.59562245 + 17 O 8.0000 0.83972674 0.18518675 6.67996577 + 18 O 8.0000 0.09558497 7.30283959 5.52728154 + 19 O 8.0000 5.12565178 3.52364537 4.74830668 + 20 H 1.0000 4.78797437 8.28722103 4.21583960 + 21 H 1.0000 0.43326238 2.53926393 6.05974862 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.989 -0.009 > + a3=< -1.383 -0.084 10.007 > + a= 6.642 b= 10.989 c= 10.102 + alpha= 90.504 beta= 95.462 gamma= 90.835 + omega= 733.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.278 > + a2=< -0.032 10.989 -0.009 > + a3=< -1.383 -0.084 10.007 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.989 c= 10.102 + alpha= 90.504 beta= 95.462 gamma= 90.835 + omega= 733.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62549807 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087410841E+03 -0.73776E-05 0.19297E-02 + 20 -0.2087410976E+03 -0.14311E-06 0.46758E-06 + 30 -0.2087410979E+03 -0.37111E-08 0.84712E-08 + 40 -0.2087410979E+03 -0.90554E-09 0.11728E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:00:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087410979E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2219082014E+02 ( 0.46231E+00/electron) + hartree energy : 0.4831629255E+02 ( 0.10066E+01/electron) + exc-corr energy : -0.5252362589E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1980160175E+03 ( -0.94293E+01/ion) + + kinetic (planewave) : 0.1479773795E+03 ( 0.30829E+01/electron) + V_local (planewave) : -0.1505543879E+03 ( -0.31365E+01/electron) + V_nl (planewave) : -0.3940738668E+01 ( -0.82099E-01/electron) + V_Coul (planewave) : 0.9663258510E+02 ( 0.20132E+01/electron) + V_xc. (planewave) : -0.6792401787E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8500391059E+00 + + orbital energies: + 0.6481659E+00 ( 17.638eV) + 0.5823389E+00 ( 15.846eV) + 0.5782999E+00 ( 15.736eV) + 0.5671296E+00 ( 15.433eV) + 0.5528281E+00 ( 15.043eV) + 0.5311067E+00 ( 14.452eV) + 0.5196871E+00 ( 14.142eV) + 0.5108529E+00 ( 13.901eV) + 0.4992082E+00 ( 13.584eV) + 0.4875823E+00 ( 13.268eV) + 0.4720366E+00 ( 12.845eV) + 0.4717804E+00 ( 12.838eV) + 0.4529286E+00 ( 12.325eV) + 0.4387288E+00 ( 11.939eV) + 0.4269171E+00 ( 11.617eV) + 0.4179613E+00 ( 11.373eV) + 0.4023564E+00 ( 10.949eV) + 0.3901661E+00 ( 10.617eV) + 0.3862179E+00 ( 10.510eV) + 0.3711232E+00 ( 10.099eV) + 0.3647368E+00 ( 9.925eV) + 0.3369902E+00 ( 9.170eV) + 0.3228009E+00 ( 8.784eV) + 0.3134535E+00 ( 8.530eV) + 0.3021688E+00 ( 8.222eV) + 0.2910031E+00 ( 7.919eV) + 0.2877186E+00 ( 7.829eV) + 0.2666214E+00 ( 7.255eV) + 0.2517238E+00 ( 6.850eV) + 0.2295859E+00 ( 6.247eV) + 0.2027599E+00 ( 5.517eV) + 0.1825984E+00 ( 4.969eV) + 0.1764061E+00 ( 4.800eV) + 0.1441438E+00 ( 3.922eV) + 0.1371882E+00 ( 3.733eV) + 0.9342822E-01 ( 2.542eV) + -0.4623478E-01 ( -1.258eV) + -0.9894939E-01 ( -2.693eV) + -0.1486460E+00 ( -4.045eV) + -0.1488403E+00 ( -4.050eV) + -0.1649590E+00 ( -4.489eV) + -0.1695229E+00 ( -4.613eV) + -0.1803992E+00 ( -4.909eV) + -0.2298336E+00 ( -6.254eV) + -0.2650952E+00 ( -7.214eV) + -0.3104530E+00 ( -8.448eV) + -0.3256838E+00 ( -8.862eV) + -0.4267167E+00 ( -11.612eV) + + Total PSPW energy : -0.2087410979E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00665 0.00491 -0.00052 ) + 2 Si ( -0.00665 -0.00491 0.00052 ) + 3 Si ( -0.01401 -0.00299 0.02310 ) + 4 Si ( 0.01401 0.00299 -0.02310 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.01313 0.01685 -0.00791 ) + 7 Mg ( -0.01313 -0.01685 0.00791 ) + 8 O ( -0.00776 -0.00263 0.00165 ) + 9 O ( 0.00776 0.00263 -0.00165 ) + 10 O ( -0.00329 0.00336 0.01343 ) + 11 O ( 0.00329 -0.00336 -0.01343 ) + 12 O ( -0.00201 -0.01002 0.00184 ) + 13 O ( 0.00201 0.01002 -0.00184 ) + 14 O ( -0.00203 -0.00249 0.00540 ) + 15 O ( 0.00203 0.00249 -0.00540 ) + 16 O ( 0.00786 -0.02353 -0.00401 ) + 17 O ( -0.00786 0.02353 0.00401 ) + 18 O ( -0.00649 -0.00079 0.01563 ) + 19 O ( 0.00649 0.00079 -0.01563 ) + 20 H ( -0.00490 0.00035 -0.02482 ) + 21 H ( 0.00490 -0.00035 0.02482 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.812898E-01 + |F|/nion = 0.387094E-02 + max|Fatom|= 0.271794E-01 ( 1.398eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00079 0.01561 -0.06658 ) + ( 0.01580 0.01140 -0.05246 ) + ( -0.08479 -0.04740 0.07600 ) + =================================================== + |S| = 0.15172E+00 + pressure = 0.294E-01 au + = 0.865E+01 Mbar + = 0.865E+03 GPa + = 0.854E+07 atm + + + dE/da = -0.00294 + dE/db = 0.01140 + dE/dc = 0.08483 + dE/dalpha = 0.52990 + dE/dbeta = 0.56280 + dE/dgamma = -0.09939 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305863E+01 + main loop : 0.178553E+02 + epilogue : 0.376980E-01 + total : 0.209516E+02 + cputime/step: 0.231886E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.122181E+00 0.158676E-02 + dot products : 0.313063E+01 0.406576E-01 + geodesic : 0.226335E+01 0.293941E-01 + ffm_dgemm : 0.444932E+00 0.577833E-02 + fmf_dgemm : 0.178976E+01 0.232436E-01 + m_diagonalize : 0.406451E-01 0.527859E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.273493E+00 0.355185E-02 + local pseudopotentials : 0.442529E-02 0.574713E-04 + non-local pseudopotentials : 0.411135E+01 0.533941E-01 + hartree potentials : 0.125163E-01 0.162549E-03 + ion-ion interaction : 0.213726E+01 0.277566E-01 + structure factors : 0.122809E+00 0.159492E-02 + phase factors : 0.758171E-04 0.984638E-06 + masking and packing : 0.384891E+00 0.499859E-02 + queue fft : 0.370874E+01 0.481655E-01 + queue fft (serial) : 0.194518E+01 0.252620E-01 + queue fft (message passing): 0.144163E+01 0.187225E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:00:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 38 -208.74109791 1.9D-03 0.25873 0.09743 0.00031 0.00073 3150.2 + ok ok + + Restricting overall step due to large component. alpha= 0.36 + Restricting overall step due to uphill motion. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991768793040 48.00000000000000 8.2312069601186977E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.280 > + a2=< -0.032 10.987 -0.008 > + a3=< -1.381 -0.083 10.002 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.625 > + lattice: a= 6.642 b= 10.987 c= 10.097 + alpha= 90.489 beta= 95.435 gamma= 90.840 + omega= 733.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62563841 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087391932E+03 -0.16531E-02 0.37009E+00 + - 10 steepest descent iterations performed + 20 -0.2087419750E+03 -0.17730E-04 0.78305E-04 + 30 -0.2087420236E+03 -0.53027E-06 0.21487E-05 + 40 -0.2087420251E+03 -0.18232E-07 0.49557E-07 + 50 -0.2087420251E+03 -0.52843E-09 0.11599E-08 + 60 -0.2087420251E+03 -0.64580E-09 0.38755E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087420251E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2224636983E+02 ( 0.46347E+00/electron) + hartree energy : 0.4889486574E+02 ( 0.10186E+01/electron) + exc-corr energy : -0.5254106627E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1975031665E+03 ( -0.94049E+01/ion) + + kinetic (planewave) : 0.1480735033E+03 ( 0.30849E+01/electron) + V_local (planewave) : -0.1516481588E+03 ( -0.31593E+01/electron) + V_nl (planewave) : -0.4018002594E+01 ( -0.83708E-01/electron) + V_Coul (planewave) : 0.9778973148E+02 ( 0.20373E+01/electron) + V_xc. (planewave) : -0.6795070356E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8497613055E+00 + + orbital energies: + 0.6489589E+00 ( 17.659eV) + 0.5823562E+00 ( 15.847eV) + 0.5822005E+00 ( 15.843eV) + 0.5697179E+00 ( 15.503eV) + 0.5515014E+00 ( 15.007eV) + 0.5322630E+00 ( 14.484eV) + 0.5213923E+00 ( 14.188eV) + 0.5147738E+00 ( 14.008eV) + 0.5009227E+00 ( 13.631eV) + 0.4883231E+00 ( 13.288eV) + 0.4755177E+00 ( 12.940eV) + 0.4749905E+00 ( 12.925eV) + 0.4564029E+00 ( 12.419eV) + 0.4334283E+00 ( 11.794eV) + 0.4311035E+00 ( 11.731eV) + 0.4202829E+00 ( 11.437eV) + 0.4049328E+00 ( 11.019eV) + 0.3918860E+00 ( 10.664eV) + 0.3883862E+00 ( 10.569eV) + 0.3727873E+00 ( 10.144eV) + 0.3619996E+00 ( 9.851eV) + 0.3367103E+00 ( 9.162eV) + 0.3209458E+00 ( 8.733eV) + 0.3157378E+00 ( 8.592eV) + 0.2993424E+00 ( 8.146eV) + 0.2955312E+00 ( 8.042eV) + 0.2920836E+00 ( 7.948eV) + 0.2626233E+00 ( 7.146eV) + 0.2506697E+00 ( 6.821eV) + 0.2293010E+00 ( 6.240eV) + 0.2024776E+00 ( 5.510eV) + 0.1758614E+00 ( 4.785eV) + 0.1755082E+00 ( 4.776eV) + 0.1444788E+00 ( 3.931eV) + 0.1384734E+00 ( 3.768eV) + 0.8970703E-01 ( 2.441eV) + -0.4624641E-01 ( -1.258eV) + -0.9638203E-01 ( -2.623eV) + -0.1428308E+00 ( -3.887eV) + -0.1460202E+00 ( -3.973eV) + -0.1661405E+00 ( -4.521eV) + -0.1707407E+00 ( -4.646eV) + -0.1824062E+00 ( -4.964eV) + -0.2292729E+00 ( -6.239eV) + -0.2581531E+00 ( -7.025eV) + -0.3082814E+00 ( -8.389eV) + -0.3347748E+00 ( -9.110eV) + -0.4291450E+00 ( -11.678eV) + + Total PSPW energy : -0.2087420251E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307554E+01 + main loop : 0.206668E+02 + epilogue : 0.385058E-01 + total : 0.237809E+02 + cputime/step: 0.164022E+00 ( 126 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.154455E+00 0.122583E-02 + dot products : 0.451852E+01 0.358613E-01 + geodesic : 0.340461E+01 0.270207E-01 + ffm_dgemm : 0.790690E+00 0.627532E-02 + fmf_dgemm : 0.273377E+01 0.216966E-01 + m_diagonalize : 0.606062E-01 0.481002E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.446294E+00 0.354202E-02 + local pseudopotentials : 0.616074E-03 0.488947E-05 + non-local pseudopotentials : 0.574390E+01 0.455865E-01 + hartree potentials : 0.187778E-01 0.149031E-03 + ion-ion interaction : 0.178025E+01 0.141290E-01 + structure factors : 0.162644E+00 0.129082E-02 + phase factors : 0.679493E-04 0.539280E-06 + masking and packing : 0.580710E+00 0.460881E-02 + queue fft : 0.600761E+01 0.476795E-01 + queue fft (serial) : 0.318199E+01 0.252539E-01 + queue fft (message passing): 0.231335E+01 0.183600E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:09 2011 <<< + Line search: + step= 0.18 grad=-1.1D-01 hess= 5.8D-01 energy= -208.742025 mode=downhill + new step= 0.09 predicted energy= -208.746252 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.279 > + a2=< -0.032 10.988 -0.009 > + a3=< -1.382 -0.084 10.004 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.100 + alpha= 90.496 beta= 95.448 gamma= 90.838 + omega= 733.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62557172 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087417406E+03 -0.38170E-03 0.82522E-01 + 20 -0.2087423828E+03 -0.60179E-05 0.19282E-04 + 30 -0.2087423967E+03 -0.18101E-06 0.47896E-06 + 40 -0.2087423971E+03 -0.53903E-08 0.10398E-07 + 50 -0.2087423971E+03 -0.83477E-09 0.23693E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087423971E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2221703015E+02 ( 0.46285E+00/electron) + hartree energy : 0.4857848427E+02 ( 0.10121E+01/electron) + exc-corr energy : -0.5253082624E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1977855793E+03 ( -0.94184E+01/ion) + + kinetic (planewave) : 0.1480125591E+03 ( 0.30836E+01/electron) + V_local (planewave) : -0.1510374949E+03 ( -0.31466E+01/electron) + V_nl (planewave) : -0.3979540019E+01 ( -0.82907E-01/electron) + V_Coul (planewave) : 0.9715696854E+02 ( 0.20241E+01/electron) + V_xc. (planewave) : -0.6793546258E+02 ( -0.14153E+01/electron) + Virial Coefficient : -0.8498976689E+00 + + orbital energies: + 0.6483282E+00 ( 17.642eV) + 0.5818001E+00 ( 15.832eV) + 0.5801055E+00 ( 15.786eV) + 0.5686237E+00 ( 15.473eV) + 0.5522943E+00 ( 15.029eV) + 0.5315339E+00 ( 14.464eV) + 0.5207243E+00 ( 14.170eV) + 0.5127429E+00 ( 13.953eV) + 0.4997659E+00 ( 13.599eV) + 0.4878401E+00 ( 13.275eV) + 0.4737893E+00 ( 12.893eV) + 0.4733734E+00 ( 12.881eV) + 0.4548687E+00 ( 12.378eV) + 0.4354465E+00 ( 11.849eV) + 0.4287489E+00 ( 11.667eV) + 0.4196534E+00 ( 11.419eV) + 0.4037074E+00 ( 10.986eV) + 0.3912005E+00 ( 10.645eV) + 0.3878807E+00 ( 10.555eV) + 0.3719491E+00 ( 10.121eV) + 0.3631344E+00 ( 9.881eV) + 0.3366700E+00 ( 9.161eV) + 0.3218897E+00 ( 8.759eV) + 0.3146509E+00 ( 8.562eV) + 0.3000924E+00 ( 8.166eV) + 0.2923097E+00 ( 7.954eV) + 0.2916756E+00 ( 7.937eV) + 0.2646875E+00 ( 7.203eV) + 0.2511626E+00 ( 6.835eV) + 0.2295431E+00 ( 6.246eV) + 0.2025621E+00 ( 5.512eV) + 0.1789815E+00 ( 4.870eV) + 0.1758978E+00 ( 4.786eV) + 0.1442322E+00 ( 3.925eV) + 0.1377963E+00 ( 3.750eV) + 0.9138197E-01 ( 2.487eV) + -0.4633047E-01 ( -1.261eV) + -0.9758060E-01 ( -2.655eV) + -0.1456358E+00 ( -3.963eV) + -0.1475153E+00 ( -4.014eV) + -0.1652820E+00 ( -4.498eV) + -0.1702994E+00 ( -4.634eV) + -0.1814018E+00 ( -4.936eV) + -0.2294360E+00 ( -6.243eV) + -0.2615555E+00 ( -7.117eV) + -0.3094579E+00 ( -8.421eV) + -0.3301606E+00 ( -8.984eV) + -0.4278741E+00 ( -11.643eV) + + Total PSPW energy : -0.2087423971E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306665E+01 + main loop : 0.179894E+02 + epilogue : 0.375350E-01 + total : 0.210936E+02 + cputime/step: 0.174654E+00 ( 103 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.127591E+00 0.123875E-02 + dot products : 0.403367E+01 0.391618E-01 + geodesic : 0.356477E+01 0.346094E-01 + ffm_dgemm : 0.588409E+00 0.571271E-02 + fmf_dgemm : 0.255106E+01 0.247676E-01 + m_diagonalize : 0.548465E-01 0.532491E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.365113E+00 0.354479E-02 + local pseudopotentials : 0.591040E-03 0.573825E-05 + non-local pseudopotentials : 0.496269E+01 0.481814E-01 + hartree potentials : 0.168190E-01 0.163291E-03 + ion-ion interaction : 0.148227E+01 0.143910E-01 + structure factors : 0.136181E+00 0.132215E-02 + phase factors : 0.669956E-04 0.650443E-06 + masking and packing : 0.479369E+00 0.465407E-02 + queue fft : 0.493570E+01 0.479194E-01 + queue fft (serial) : 0.260090E+01 0.252514E-01 + queue fft (message passing): 0.190705E+01 0.185150E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:30 2011 <<< + + -------- + Step 39 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04644433 5.20934045 3.15043364 + 2 Si 14.0000 4.17550810 5.61708228 7.12459205 + 3 Si 14.0000 1.36059056 9.70401620 4.01488143 + 4 Si 14.0000 3.86136187 1.12240652 6.26014427 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72842335 7.62875111 8.78962024 + 7 Mg 12.0000 4.49352908 3.19767161 1.48540545 + 8 O 8.0000 0.62126623 8.25800612 1.62107190 + 9 O 8.0000 4.60068620 2.56841661 8.65395379 + 10 O 8.0000 3.63820735 6.73521837 3.86877628 + 11 O 8.0000 1.58374508 4.09120436 6.40624942 + 12 O 8.0000 1.72561933 4.53070814 0.30339907 + 13 O 8.0000 3.49633310 6.29571459 9.97162662 + 14 O 8.0000 1.37197031 1.53453416 2.61567067 + 15 O 8.0000 3.84998212 9.29188857 7.65935502 + 16 O 8.0000 4.40237083 10.56195141 3.58524509 + 17 O 8.0000 0.81958160 0.26447132 6.68978060 + 18 O 8.0000 0.06078626 7.29058910 5.52463636 + 19 O 8.0000 5.16116617 3.53583363 4.75038933 + 20 H 1.0000 4.77521124 8.28755031 4.15528319 + 21 H 1.0000 0.44674119 2.53887242 6.11974250 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.279 > + a2=< -0.032 10.988 -0.009 > + a3=< -1.382 -0.084 10.004 > + a= 6.642 b= 10.988 c= 10.100 + alpha= 90.496 beta= 95.448 gamma= 90.838 + omega= 733.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:30 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.279 > + a2=< -0.032 10.988 -0.009 > + a3=< -1.382 -0.084 10.004 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.988 c= 10.100 + alpha= 90.496 beta= 95.448 gamma= 90.838 + omega= 733.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62557172 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087423971E+03 -0.35649E-09 0.38266E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087423971E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2221703059E+02 ( 0.46285E+00/electron) + hartree energy : 0.4857848475E+02 ( 0.10121E+01/electron) + exc-corr energy : -0.5253082638E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1977855793E+03 ( -0.94184E+01/ion) + + kinetic (planewave) : 0.1480125596E+03 ( 0.30836E+01/electron) + V_local (planewave) : -0.1510374962E+03 ( -0.31466E+01/electron) + V_nl (planewave) : -0.3979539563E+01 ( -0.82907E-01/electron) + V_Coul (planewave) : 0.9715696951E+02 ( 0.20241E+01/electron) + V_xc. (planewave) : -0.6793546276E+02 ( -0.14153E+01/electron) + Virial Coefficient : -0.8498976664E+00 + + orbital energies: + 0.6483282E+00 ( 17.642eV) + 0.5818001E+00 ( 15.832eV) + 0.5801055E+00 ( 15.786eV) + 0.5686236E+00 ( 15.473eV) + 0.5522943E+00 ( 15.029eV) + 0.5315339E+00 ( 14.464eV) + 0.5207243E+00 ( 14.170eV) + 0.5127429E+00 ( 13.953eV) + 0.4997660E+00 ( 13.599eV) + 0.4878401E+00 ( 13.275eV) + 0.4737893E+00 ( 12.893eV) + 0.4733734E+00 ( 12.881eV) + 0.4548687E+00 ( 12.378eV) + 0.4354465E+00 ( 11.849eV) + 0.4287489E+00 ( 11.667eV) + 0.4196534E+00 ( 11.419eV) + 0.4037073E+00 ( 10.986eV) + 0.3912005E+00 ( 10.645eV) + 0.3878807E+00 ( 10.555eV) + 0.3719491E+00 ( 10.121eV) + 0.3631344E+00 ( 9.881eV) + 0.3366700E+00 ( 9.161eV) + 0.3218897E+00 ( 8.759eV) + 0.3146509E+00 ( 8.562eV) + 0.3000924E+00 ( 8.166eV) + 0.2923097E+00 ( 7.954eV) + 0.2916756E+00 ( 7.937eV) + 0.2646876E+00 ( 7.203eV) + 0.2511626E+00 ( 6.835eV) + 0.2295432E+00 ( 6.246eV) + 0.2025621E+00 ( 5.512eV) + 0.1789815E+00 ( 4.870eV) + 0.1758979E+00 ( 4.786eV) + 0.1442322E+00 ( 3.925eV) + 0.1377963E+00 ( 3.750eV) + 0.9138199E-01 ( 2.487eV) + -0.4633049E-01 ( -1.261eV) + -0.9758060E-01 ( -2.655eV) + -0.1456358E+00 ( -3.963eV) + -0.1475153E+00 ( -4.014eV) + -0.1652820E+00 ( -4.498eV) + -0.1702994E+00 ( -4.634eV) + -0.1814018E+00 ( -4.936eV) + -0.2294361E+00 ( -6.243eV) + -0.2615555E+00 ( -7.117eV) + -0.3094578E+00 ( -8.421eV) + -0.3301606E+00 ( -8.984eV) + -0.4278741E+00 ( -11.643eV) + + Total PSPW energy : -0.2087423971E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00466 0.00536 -0.00419 ) + 2 Si ( -0.00466 -0.00536 0.00419 ) + 3 Si ( -0.01156 -0.00076 0.02782 ) + 4 Si ( 0.01156 0.00076 -0.02782 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02005 0.01894 0.00043 ) + 7 Mg ( -0.02005 -0.01894 -0.00043 ) + 8 O ( -0.01093 -0.00052 -0.00033 ) + 9 O ( 0.01093 0.00052 0.00033 ) + 10 O ( -0.01364 -0.01265 0.02194 ) + 11 O ( 0.01364 0.01265 -0.02194 ) + 12 O ( 0.00093 -0.00622 0.01987 ) + 13 O ( -0.00093 0.00622 -0.01987 ) + 14 O ( 0.00319 -0.00602 -0.00184 ) + 15 O ( -0.00319 0.00602 0.00184 ) + 16 O ( 0.00747 -0.02291 -0.01748 ) + 17 O ( -0.00747 0.02291 0.01748 ) + 18 O ( 0.00364 0.01704 0.02828 ) + 19 O ( -0.00364 -0.01704 -0.02828 ) + 20 H ( -0.00549 -0.00231 -0.02440 ) + 21 H ( 0.00549 0.00231 0.02440 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.107604E+00 + |F|/nion = 0.512399E-02 + max|Fatom|= 0.332202E-01 ( 1.708eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00160 0.01496 -0.07392 ) + ( 0.01485 0.01063 -0.05233 ) + ( -0.09442 -0.04732 0.08261 ) + =================================================== + |S| = 0.16352E+00 + pressure = 0.316E-01 au + = 0.930E+01 Mbar + = 0.930E+03 GPa + = 0.918E+07 atm + + + dE/da = -0.00255 + dE/db = 0.01062 + dE/dc = 0.09237 + dE/dalpha = 0.52867 + dE/dbeta = 0.62697 + dE/dgamma = -0.09249 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224130E+00 + main loop : 0.565494E+01 + epilogue : 0.366030E-01 + total : 0.591568E+01 + cputime/step: 0.141374E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338125E-01 0.845313E-02 + dot products : 0.387776E+00 0.969441E-01 + geodesic : 0.488138E-01 0.122035E-01 + ffm_dgemm : 0.149679E-01 0.374198E-02 + fmf_dgemm : 0.449140E-01 0.112285E-01 + m_diagonalize : 0.249600E-02 0.624001E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141969E-01 0.354922E-02 + local pseudopotentials : 0.441885E-02 0.110471E-02 + non-local pseudopotentials : 0.627861E+00 0.156965E+00 + hartree potentials : 0.673056E-03 0.168264E-03 + ion-ion interaction : 0.124390E+01 0.310974E+00 + structure factors : 0.329454E-01 0.823635E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.449378E-01 0.112345E-01 + queue fft : 0.189377E+00 0.473443E-01 + queue fft (serial) : 0.100579E+00 0.251448E-01 + queue fft (message passing): 0.724928E-01 0.181232E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 39 -208.74239711 -1.3D-03 0.29436 0.12701 0.00288 0.00716 3201.0 + + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978633106258 48.00000000000000 2.1366893741969761E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.291 > + a2=< -0.033 10.982 -0.003 > + a3=< -1.373 -0.077 9.981 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.626 > + lattice: a= 6.642 b= 10.982 c= 10.075 + alpha= 90.430 beta= 95.314 gamma= 90.856 + omega= 731.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62623055 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087095069E+03 -0.21326E-02 0.42162E+00 + - 10 steepest descent iterations performed + 20 -0.2087131236E+03 -0.23207E-04 0.10200E-03 + 30 -0.2087131826E+03 -0.65292E-06 0.22704E-05 + 40 -0.2087131845E+03 -0.23098E-07 0.64246E-07 + 50 -0.2087131846E+03 -0.84761E-09 0.14088E-08 + 60 -0.2087131846E+03 -0.68601E-09 0.41878E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087131846E+03 ( -0.99387E+01/ion) + total orbital energy: 0.2239816920E+02 ( 0.46663E+00/electron) + hartree energy : 0.4914505065E+02 ( 0.10239E+01/electron) + exc-corr energy : -0.5256386544E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.1973844843E+03 ( -0.93993E+01/ion) + + kinetic (planewave) : 0.1481782494E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1520436663E+03 ( -0.31676E+01/electron) + V_nl (planewave) : -0.4044468650E+01 ( -0.84260E-01/electron) + V_Coul (planewave) : 0.9829010131E+02 ( 0.20477E+01/electron) + V_xc. (planewave) : -0.6798204657E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8488430705E+00 + + orbital energies: + 0.6493640E+00 ( 17.670eV) + 0.5878250E+00 ( 15.996eV) + 0.5850683E+00 ( 15.921eV) + 0.5723840E+00 ( 15.575eV) + 0.5505156E+00 ( 14.980eV) + 0.5353323E+00 ( 14.567eV) + 0.5237428E+00 ( 14.252eV) + 0.5188502E+00 ( 14.119eV) + 0.5066880E+00 ( 13.788eV) + 0.4910379E+00 ( 13.362eV) + 0.4782119E+00 ( 13.013eV) + 0.4775098E+00 ( 12.994eV) + 0.4602603E+00 ( 12.524eV) + 0.4360953E+00 ( 11.867eV) + 0.4346215E+00 ( 11.827eV) + 0.4189680E+00 ( 11.401eV) + 0.4079679E+00 ( 11.101eV) + 0.3939961E+00 ( 10.721eV) + 0.3888554E+00 ( 10.581eV) + 0.3760093E+00 ( 10.232eV) + 0.3606243E+00 ( 9.813eV) + 0.3391840E+00 ( 9.230eV) + 0.3202945E+00 ( 8.716eV) + 0.3178504E+00 ( 8.649eV) + 0.3033006E+00 ( 8.253eV) + 0.2950963E+00 ( 8.030eV) + 0.2931812E+00 ( 7.978eV) + 0.2601157E+00 ( 7.078eV) + 0.2518359E+00 ( 6.853eV) + 0.2296049E+00 ( 6.248eV) + 0.2043564E+00 ( 5.561eV) + 0.1771817E+00 ( 4.821eV) + 0.1728680E+00 ( 4.704eV) + 0.1462166E+00 ( 3.979eV) + 0.1420012E+00 ( 3.864eV) + 0.9063192E-01 ( 2.466eV) + -0.4578428E-01 ( -1.246eV) + -0.9421216E-01 ( -2.564eV) + -0.1380681E+00 ( -3.757eV) + -0.1436066E+00 ( -3.908eV) + -0.1679220E+00 ( -4.569eV) + -0.1708787E+00 ( -4.650eV) + -0.1823791E+00 ( -4.963eV) + -0.2282609E+00 ( -6.211eV) + -0.2541107E+00 ( -6.915eV) + -0.3045303E+00 ( -8.287eV) + -0.3395131E+00 ( -9.239eV) + -0.4292965E+00 ( -11.682eV) + + Total PSPW energy : -0.2087131846E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307915E+01 + main loop : 0.204580E+02 + epilogue : 0.375571E-01 + total : 0.235747E+02 + cputime/step: 0.163664E+00 ( 125 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.153437E+00 0.122750E-02 + dot products : 0.442776E+01 0.354220E-01 + geodesic : 0.339160E+01 0.271328E-01 + ffm_dgemm : 0.777743E+00 0.622194E-02 + fmf_dgemm : 0.271126E+01 0.216901E-01 + m_diagonalize : 0.602355E-01 0.481884E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.443132E+00 0.354505E-02 + local pseudopotentials : 0.598907E-03 0.479126E-05 + non-local pseudopotentials : 0.568511E+01 0.454808E-01 + hartree potentials : 0.188210E-01 0.150568E-03 + ion-ion interaction : 0.178066E+01 0.142453E-01 + structure factors : 0.161974E+00 0.129580E-02 + phase factors : 0.717640E-04 0.574112E-06 + masking and packing : 0.570726E+00 0.456581E-02 + queue fft : 0.593689E+01 0.474951E-01 + queue fft (serial) : 0.314813E+01 0.251851E-01 + queue fft (message passing): 0.227500E+01 0.182000E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:00 2011 <<< + Line search: + step= 0.90 grad=-2.3D-02 hess= 6.2D-02 energy= -208.713185 mode=bracket + new step= 0.19 predicted energy= -208.744583 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 9.999 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.987 c= 10.095 + alpha= 90.482 beta= 95.420 gamma= 90.841 + omega= 733.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62570934 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087403928E+03 -0.13532E-02 0.26368E+00 + - 10 steepest descent iterations performed + 20 -0.2087427092E+03 -0.14400E-04 0.66646E-04 + 30 -0.2087427481E+03 -0.40410E-06 0.16067E-05 + 40 -0.2087427493E+03 -0.14196E-07 0.36124E-07 + 50 -0.2087427494E+03 -0.73425E-09 0.93919E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087427494E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2225192923E+02 ( 0.46358E+00/electron) + hartree energy : 0.4867257778E+02 ( 0.10140E+01/electron) + exc-corr energy : -0.5253816680E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1977297483E+03 ( -0.94157E+01/ion) + + kinetic (planewave) : 0.1480470912E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1511979704E+03 ( -0.31500E+01/electron) + V_nl (planewave) : -0.3996532749E+01 ( -0.83261E-01/electron) + V_Coul (planewave) : 0.9734515556E+02 ( 0.20280E+01/electron) + V_xc. (planewave) : -0.6794581433E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8496969508E+00 + + orbital energies: + 0.6483944E+00 ( 17.644eV) + 0.5821955E+00 ( 15.842eV) + 0.5814804E+00 ( 15.823eV) + 0.5694668E+00 ( 15.496eV) + 0.5521244E+00 ( 15.024eV) + 0.5322202E+00 ( 14.483eV) + 0.5211799E+00 ( 14.182eV) + 0.5138268E+00 ( 13.982eV) + 0.5008210E+00 ( 13.628eV) + 0.4882193E+00 ( 13.285eV) + 0.4746115E+00 ( 12.915eV) + 0.4741012E+00 ( 12.901eV) + 0.4560201E+00 ( 12.409eV) + 0.4345907E+00 ( 11.826eV) + 0.4298528E+00 ( 11.697eV) + 0.4201776E+00 ( 11.434eV) + 0.4046139E+00 ( 11.010eV) + 0.3918573E+00 ( 10.663eV) + 0.3883239E+00 ( 10.567eV) + 0.3727344E+00 ( 10.143eV) + 0.3626025E+00 ( 9.867eV) + 0.3370092E+00 ( 9.171eV) + 0.3215005E+00 ( 8.749eV) + 0.3154247E+00 ( 8.583eV) + 0.2993876E+00 ( 8.147eV) + 0.2942832E+00 ( 8.008eV) + 0.2920316E+00 ( 7.947eV) + 0.2638409E+00 ( 7.180eV) + 0.2511665E+00 ( 6.835eV) + 0.2297296E+00 ( 6.251eV) + 0.2029658E+00 ( 5.523eV) + 0.1775876E+00 ( 4.832eV) + 0.1761035E+00 ( 4.792eV) + 0.1446359E+00 ( 3.936eV) + 0.1385944E+00 ( 3.771eV) + 0.9109538E-01 ( 2.479eV) + -0.4628089E-01 ( -1.259eV) + -0.9672918E-01 ( -2.632eV) + -0.1439746E+00 ( -3.918eV) + -0.1468237E+00 ( -3.995eV) + -0.1656313E+00 ( -4.507eV) + -0.1704863E+00 ( -4.639eV) + -0.1815173E+00 ( -4.939eV) + -0.2291247E+00 ( -6.235eV) + -0.2599150E+00 ( -7.073eV) + -0.3083921E+00 ( -8.392eV) + -0.3318792E+00 ( -9.031eV) + -0.4280518E+00 ( -11.648eV) + + Total PSPW energy : -0.2087427494E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306101E+01 + main loop : 0.179010E+02 + epilogue : 0.381210E-01 + total : 0.210001E+02 + cputime/step: 0.149175E+00 ( 120 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.144131E+00 0.120109E-02 + dot products : 0.370139E+01 0.308449E-01 + geodesic : 0.310061E+01 0.258384E-01 + ffm_dgemm : 0.730310E+00 0.608591E-02 + fmf_dgemm : 0.243830E+01 0.203192E-01 + m_diagonalize : 0.572374E-01 0.476978E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.425658E+00 0.354715E-02 + local pseudopotentials : 0.601053E-03 0.500878E-05 + non-local pseudopotentials : 0.466461E+01 0.388717E-01 + hartree potentials : 0.167220E-01 0.139350E-03 + ion-ion interaction : 0.148292E+01 0.123577E-01 + structure factors : 0.134646E+00 0.112205E-02 + phase factors : 0.569820E-04 0.474850E-06 + masking and packing : 0.529608E+00 0.441340E-02 + queue fft : 0.538586E+01 0.448821E-01 + queue fft (serial) : 0.297231E+01 0.247693E-01 + queue fft (message passing): 0.196259E+01 0.163549E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:21 2011 <<< + + -------- + Step 40 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05407515 5.21730807 3.14196222 + 2 Si 14.0000 4.16930766 5.60904463 7.13191170 + 3 Si 14.0000 1.35409103 9.69701839 4.03405215 + 4 Si 14.0000 3.86929178 1.12933431 6.23982176 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72364773 7.62305099 8.77770387 + 7 Mg 12.0000 4.49973508 3.20330171 1.49617004 + 8 O 8.0000 0.63682978 8.25537294 1.62958866 + 9 O 8.0000 4.58655303 2.57097976 8.64428525 + 10 O 8.0000 3.64356709 6.72974980 3.86401332 + 11 O 8.0000 1.57981572 4.09660290 6.40986059 + 12 O 8.0000 1.71441727 4.52151514 0.28682003 + 13 O 8.0000 3.50896554 6.30483756 9.98705388 + 14 O 8.0000 1.37941415 1.51707580 2.62541300 + 15 O 8.0000 3.84396865 9.30927690 7.64846091 + 16 O 8.0000 4.41437907 10.52689114 3.57863134 + 17 O 8.0000 0.80900374 0.29946156 6.69524258 + 18 O 8.0000 0.04714440 7.28778171 5.52690035 + 19 O 8.0000 5.17623841 3.53857099 4.74697357 + 20 H 1.0000 4.76792048 8.28652210 4.12940490 + 21 H 1.0000 0.45546233 2.53983060 6.14446901 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 9.999 > + a= 6.642 b= 10.987 c= 10.095 + alpha= 90.482 beta= 95.420 gamma= 90.841 + omega= 733.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > b3=< -0.027 0.000 0.625 > Atomic Mass @@ -48162,33 +44391,8 @@ warning: line search expected E= -208.746246 found E= -208.737097 Backtracki * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:02:21 2011 <<< ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs @@ -48247,20 +44451,20 @@ warning: line search expected E= -208.746246 found E= -208.737097 Backtracki supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.079 0.290 > - a2=< -0.033 10.985 -0.005 > - a3=< -1.376 -0.080 9.988 > + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 9.999 > reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > + b2=< 0.006 0.572 0.006 > b3=< -0.027 0.000 0.625 > - lattice: a= 6.641 b= 10.985 c= 10.082 - alpha= 90.454 beta= 95.336 gamma= 90.850 - omega= 732.2 + lattice: a= 6.642 b= 10.987 c= 10.095 + alpha= 90.482 beta= 95.420 gamma= 90.841 + omega= 733.2 - density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62590303 + madelung= 1.62570934 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -48275,86 +44479,82 @@ warning: line search expected E= -208.746246 found E= -208.737097 Backtracki ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:02:21 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087423074E+03 -0.78418E-04 0.13266E-01 - 20 -0.2087424442E+03 -0.12408E-05 0.42318E-05 - 30 -0.2087424469E+03 -0.37471E-07 0.45822E-07 - 40 -0.2087424470E+03 -0.10900E-08 0.26191E-08 - 50 -0.2087424470E+03 -0.87144E-09 0.41073E-11 + 10 -0.2087427494E+03 -0.32858E-09 0.93371E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:46:35 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:02:22 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087424470E+03 ( -0.99401E+01/ion) - total orbital energy: 0.2231432093E+02 ( 0.46488E+00/electron) - hartree energy : 0.4882814099E+02 ( 0.10173E+01/electron) - exc-corr energy : -0.5254925851E+02 ( -0.10948E+01/electron) - ion-ion energy : -0.1976411824E+03 ( -0.94115E+01/ion) + total energy : -0.2087427494E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2225192798E+02 ( 0.46358E+00/electron) + hartree energy : 0.4867257641E+02 ( 0.10140E+01/electron) + exc-corr energy : -0.5253816645E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1977297483E+03 ( -0.94157E+01/ion) - kinetic (planewave) : 0.1481246750E+03 ( 0.30859E+01/electron) - V_local (planewave) : -0.1514395657E+03 ( -0.31550E+01/electron) - V_nl (planewave) : -0.4065256362E+01 ( -0.84693E-01/electron) - V_Coul (planewave) : 0.9765628199E+02 ( 0.20345E+01/electron) - V_xc. (planewave) : -0.6796181393E+02 ( -0.14159E+01/electron) - Virial Coefficient : -0.8493544648E+00 + kinetic (planewave) : 0.1480470884E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1511979674E+03 ( -0.31500E+01/electron) + V_nl (planewave) : -0.3996531949E+01 ( -0.83261E-01/electron) + V_Coul (planewave) : 0.9734515282E+02 ( 0.20280E+01/electron) + V_xc. (planewave) : -0.6794581385E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8496969564E+00 orbital energies: - 0.6513755E+00 ( 17.725eV) - 0.5851043E+00 ( 15.922eV) - 0.5813995E+00 ( 15.821eV) - 0.5680077E+00 ( 15.456eV) - 0.5527671E+00 ( 15.042eV) - 0.5359251E+00 ( 14.583eV) - 0.5227324E+00 ( 14.224eV) - 0.5161878E+00 ( 14.046eV) - 0.5036973E+00 ( 13.706eV) - 0.4890598E+00 ( 13.308eV) - 0.4733171E+00 ( 12.880eV) - 0.4710749E+00 ( 12.819eV) - 0.4598509E+00 ( 12.513eV) - 0.4332881E+00 ( 11.790eV) - 0.4329258E+00 ( 11.781eV) - 0.4213838E+00 ( 11.467eV) - 0.4086495E+00 ( 11.120eV) - 0.3963656E+00 ( 10.786eV) - 0.3889357E+00 ( 10.584eV) - 0.3752764E+00 ( 10.212eV) - 0.3584422E+00 ( 9.754eV) - 0.3381387E+00 ( 9.201eV) - 0.3216546E+00 ( 8.753eV) - 0.3171865E+00 ( 8.631eV) - 0.2978273E+00 ( 8.104eV) - 0.2917207E+00 ( 7.938eV) - 0.2907723E+00 ( 7.912eV) - 0.2633970E+00 ( 7.167eV) - 0.2518953E+00 ( 6.854eV) - 0.2290551E+00 ( 6.233eV) - 0.2035024E+00 ( 5.538eV) - 0.1793608E+00 ( 4.881eV) - 0.1759750E+00 ( 4.789eV) - 0.1439687E+00 ( 3.918eV) - 0.1386120E+00 ( 3.772eV) - 0.8823957E-01 ( 2.401eV) - -0.4430975E-01 ( -1.206eV) - -0.9389387E-01 ( -2.555eV) - -0.1393058E+00 ( -3.791eV) - -0.1443048E+00 ( -3.927eV) - -0.1687039E+00 ( -4.591eV) - -0.1753352E+00 ( -4.771eV) - -0.1792327E+00 ( -4.877eV) - -0.2255278E+00 ( -6.137eV) - -0.2592115E+00 ( -7.054eV) - -0.3077372E+00 ( -8.374eV) - -0.3336448E+00 ( -9.079eV) - -0.4287044E+00 ( -11.666eV) + 0.6483944E+00 ( 17.644eV) + 0.5821955E+00 ( 15.842eV) + 0.5814804E+00 ( 15.823eV) + 0.5694668E+00 ( 15.496eV) + 0.5521243E+00 ( 15.024eV) + 0.5322201E+00 ( 14.483eV) + 0.5211798E+00 ( 14.182eV) + 0.5138268E+00 ( 13.982eV) + 0.5008209E+00 ( 13.628eV) + 0.4882193E+00 ( 13.285eV) + 0.4746114E+00 ( 12.915eV) + 0.4741011E+00 ( 12.901eV) + 0.4560201E+00 ( 12.409eV) + 0.4345907E+00 ( 11.826eV) + 0.4298527E+00 ( 11.697eV) + 0.4201776E+00 ( 11.434eV) + 0.4046139E+00 ( 11.010eV) + 0.3918573E+00 ( 10.663eV) + 0.3883239E+00 ( 10.567eV) + 0.3727343E+00 ( 10.143eV) + 0.3626025E+00 ( 9.867eV) + 0.3370092E+00 ( 9.171eV) + 0.3215005E+00 ( 8.749eV) + 0.3154247E+00 ( 8.583eV) + 0.2993876E+00 ( 8.147eV) + 0.2942832E+00 ( 8.008eV) + 0.2920316E+00 ( 7.947eV) + 0.2638409E+00 ( 7.180eV) + 0.2511664E+00 ( 6.835eV) + 0.2297296E+00 ( 6.251eV) + 0.2029658E+00 ( 5.523eV) + 0.1775876E+00 ( 4.832eV) + 0.1761036E+00 ( 4.792eV) + 0.1446359E+00 ( 3.936eV) + 0.1385944E+00 ( 3.771eV) + 0.9109538E-01 ( 2.479eV) + -0.4628096E-01 ( -1.259eV) + -0.9672923E-01 ( -2.632eV) + -0.1439747E+00 ( -3.918eV) + -0.1468237E+00 ( -3.995eV) + -0.1656313E+00 ( -4.507eV) + -0.1704864E+00 ( -4.639eV) + -0.1815173E+00 ( -4.939eV) + -0.2291247E+00 ( -6.235eV) + -0.2599150E+00 ( -7.073eV) + -0.3083922E+00 ( -8.392eV) + -0.3318791E+00 ( -9.031eV) + -0.4280518E+00 ( -11.648eV) - Total PSPW energy : -0.2087424470E+03 + Total PSPW energy : -0.2087427494E+03 === Spin Contamination === @@ -48390,32 +44590,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00428 0.00315 -0.01687 ) - 2 Si ( 0.00428 -0.00315 0.01687 ) - 3 Si ( -0.01092 0.00442 0.00877 ) - 4 Si ( 0.01092 -0.00442 -0.00877 ) + 1 Si ( 0.00311 0.00557 -0.00458 ) + 2 Si ( -0.00311 -0.00557 0.00458 ) + 3 Si ( -0.01048 0.00120 0.03057 ) + 4 Si ( 0.01048 -0.00120 -0.03057 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.02148 0.02056 0.01923 ) - 7 Mg ( -0.02148 -0.02056 -0.01923 ) - 8 O ( -0.00580 -0.00268 -0.00052 ) - 9 O ( 0.00580 0.00268 0.00052 ) - 10 O ( -0.00168 -0.00871 0.03527 ) - 11 O ( 0.00168 0.00871 -0.03527 ) - 12 O ( 0.00522 0.01638 0.02500 ) - 13 O ( -0.00522 -0.01638 -0.02500 ) - 14 O ( 0.01499 -0.00044 -0.01446 ) - 15 O ( -0.01499 0.00044 0.01446 ) - 16 O ( 0.00101 0.02189 -0.02092 ) - 17 O ( -0.00101 -0.02189 0.02092 ) - 18 O ( -0.00410 -0.00032 0.01312 ) - 19 O ( 0.00410 0.00032 -0.01312 ) - 20 H ( -0.00134 -0.00173 -0.03133 ) - 21 H ( 0.00134 0.00173 0.03133 ) + 6 Mg ( 0.02321 0.01992 0.00535 ) + 7 Mg ( -0.02321 -0.01992 -0.00535 ) + 8 O ( -0.00952 0.00081 -0.00437 ) + 9 O ( 0.00952 -0.00081 0.00437 ) + 10 O ( -0.01700 -0.01732 0.02742 ) + 11 O ( 0.01700 0.01732 -0.02742 ) + 12 O ( 0.00353 -0.00501 0.02486 ) + 13 O ( -0.00353 0.00501 -0.02486 ) + 14 O ( 0.00661 -0.00858 -0.00465 ) + 15 O ( -0.00661 0.00858 0.00465 ) + 16 O ( 0.00358 -0.00588 -0.01655 ) + 17 O ( -0.00358 0.00588 0.01655 ) + 18 O ( 0.00979 0.01853 0.02728 ) + 19 O ( -0.00979 -0.01853 -0.02728 ) + 20 H ( -0.00532 -0.00425 -0.02460 ) + 21 H ( 0.00532 0.00425 0.02460 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.114840E+00 - |F|/nion = 0.546858E-02 - max|Fatom|= 0.363671E-01 ( 1.870eV/Angstrom) + |F| = 0.113785E+00 + |F|/nion = 0.541834E-02 + max|Fatom|= 0.366195E-01 ( 1.883eV/Angstrom) pseudopotential is not correctly formatted: @@ -48442,23 +44642,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.00259 0.01945 -0.07299 ) - ( 0.02296 0.00384 -0.04877 ) - ( -0.09036 -0.04370 0.09470 ) + S = ( 0.00299 0.01579 -0.07662 ) + ( 0.01606 0.01058 -0.05314 ) + ( -0.09798 -0.04802 0.08471 ) =================================================== - |S| = 0.16636E+00 - pressure = 0.337E-01 au - = 0.992E+01 Mbar - = 0.992E+03 GPa - = 0.979E+07 atm + |S| = 0.16854E+00 + pressure = 0.328E-01 au + = 0.964E+01 Mbar + = 0.964E+03 GPa + = 0.951E+07 atm - dE/da = -0.00163 - dE/db = 0.00380 - dE/dc = 0.10416 - dE/dalpha = 0.49108 - dE/dbeta = 0.60025 - dE/dgamma = -0.14693 + dE/da = -0.00136 + dE/db = 0.01056 + dE/dc = 0.09482 + dE/dalpha = 0.53681 + dE/dbeta = 0.65097 + dE/dgamma = -0.10050 output psi filename:/scratch/talc3/talc3.movecs @@ -48467,44 +44667,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.317104E+01 - main loop : 0.196432E+02 - epilogue : 0.404980E-01 - total : 0.228547E+02 - cputime/step: 0.206771E+00 ( 95 evalulations, 41 linesearches) + prologue : 0.225245E+00 + main loop : 0.564672E+01 + epilogue : 0.375888E-01 + total : 0.590955E+01 + cputime/step: 0.141168E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.145806E+00 0.153480E-02 - dot products : 0.304781E+01 0.320822E-01 - geodesic : 0.287726E+01 0.302869E-01 - ffm_dgemm : 0.528030E+00 0.555821E-02 - fmf_dgemm : 0.215509E+01 0.226851E-01 - m_diagonalize : 0.484173E-01 0.509656E-03 + FFTs : 0.339508E-01 0.848770E-02 + dot products : 0.392096E+00 0.980240E-01 + geodesic : 0.453589E-01 0.113397E-01 + ffm_dgemm : 0.142059E-01 0.355148E-02 + fmf_dgemm : 0.418909E-01 0.104727E-01 + m_diagonalize : 0.250173E-02 0.625432E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.338989E+00 0.356831E-02 - local pseudopotentials : 0.556707E-02 0.586008E-04 - non-local pseudopotentials : 0.397236E+01 0.418143E-01 - hartree potentials : 0.134044E-01 0.141099E-03 - ion-ion interaction : 0.245547E+01 0.258470E-01 - structure factors : 0.133919E+00 0.140968E-02 - phase factors : 0.600815E-04 0.632437E-06 - masking and packing : 0.494923E+00 0.520972E-02 - queue fft : 0.446863E+01 0.470382E-01 - queue fft (serial) : 0.242967E+01 0.255755E-01 - queue fft (message passing): 0.169510E+01 0.178432E-01 + exchange correlation : 0.141821E-01 0.354552E-02 + local pseudopotentials : 0.440979E-02 0.110245E-02 + non-local pseudopotentials : 0.624150E+00 0.156038E+00 + hartree potentials : 0.645876E-03 0.161469E-03 + ion-ion interaction : 0.124486E+01 0.311214E+00 + structure factors : 0.330710E-01 0.826776E-02 + phase factors : 0.607967E-04 0.151992E-04 + masking and packing : 0.456855E-01 0.114214E-01 + queue fft : 0.188682E+00 0.471705E-01 + queue fft (serial) : 0.100145E+00 0.250362E-01 + queue fft (message passing): 0.719576E-01 0.179894E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:46:40 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:02:27 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 43 -208.74244702 -2.6D-04 0.35526 0.13376 0.00357 0.01140 3360.4 +@ 40 -208.74274936 -3.5D-04 0.32006 0.13171 0.00145 0.00485 3251.5 Restricting overall step due to uphill motion. alpha= 0.90 @@ -48523,7 +44723,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:46:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:02:27 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -48553,7 +44753,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982285250165 47.99999999999999 1.7714749834851773E-004 + 47.99982183256800 47.99999999999999 1.7816743199716711E-004 number of processors used: 1 processor grid : 1 x 1 @@ -48610,20 +44810,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.302 > - a2=< -0.034 10.984 -0.001 > - a3=< -1.369 -0.075 9.958 > + lattice: a1=< 6.635 -0.080 0.295 > + a2=< -0.034 10.981 -0.001 > + a3=< -1.371 -0.075 9.973 > reciprocal: b1=< 0.941 0.003 0.129 > b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.627 > - lattice: a= 6.641 b= 10.984 c= 10.052 - alpha= 90.410 beta= 95.212 gamma= 90.869 - omega= 730.1 + b3=< -0.028 0.000 0.626 > + lattice: a= 6.642 b= 10.981 c= 10.067 + alpha= 90.413 beta= 95.276 gamma= 90.861 + omega= 731.1 - density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62651745 + madelung= 1.62641320 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -48638,86 +44838,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:46:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:02:30 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087459308E+03 -0.58101E-03 0.10970E+00 - 20 -0.2087469919E+03 -0.98680E-05 0.35130E-04 - 30 -0.2087470144E+03 -0.35012E-06 0.56985E-06 - 40 -0.2087470153E+03 -0.10067E-07 0.26098E-07 - 50 -0.2087470153E+03 -0.89328E-09 0.41939E-09 + 10 -0.2087313860E+03 -0.11731E-03 0.20324E-01 + 20 -0.2087315883E+03 -0.19632E-05 0.57355E-05 + 30 -0.2087315928E+03 -0.64924E-07 0.11275E-06 + 40 -0.2087315930E+03 -0.19494E-08 0.42000E-08 + 50 -0.2087315930E+03 -0.75518E-09 0.32406E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:00 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:02:45 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087470153E+03 ( -0.99403E+01/ion) - total orbital energy: 0.2244522158E+02 ( 0.46761E+00/electron) - hartree energy : 0.4852516510E+02 ( 0.10109E+01/electron) - exc-corr energy : -0.5256940918E+02 ( -0.10952E+01/electron) - ion-ion energy : -0.1980848088E+03 ( -0.94326E+01/ion) + total energy : -0.2087315930E+03 ( -0.99396E+01/ion) + total orbital energy: 0.2240529994E+02 ( 0.46678E+00/electron) + hartree energy : 0.4857929572E+02 ( 0.10121E+01/electron) + exc-corr energy : -0.5256188926E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.1979726066E+03 ( -0.94273E+01/ion) - kinetic (planewave) : 0.1482564281E+03 ( 0.30887E+01/electron) - V_local (planewave) : -0.1507267639E+03 ( -0.31401E+01/electron) - V_nl (planewave) : -0.4147626643E+01 ( -0.86409E-01/electron) - V_Coul (planewave) : 0.9705033020E+02 ( 0.20219E+01/electron) - V_xc. (planewave) : -0.6798714618E+02 ( -0.14164E+01/electron) - Virial Coefficient : -0.8486054071E+00 + kinetic (planewave) : 0.1481468223E+03 ( 0.30864E+01/electron) + V_local (planewave) : -0.1509067638E+03 ( -0.31439E+01/electron) + V_nl (planewave) : -0.4016451472E+01 ( -0.83676E-01/electron) + V_Coul (planewave) : 0.9715859144E+02 ( 0.20241E+01/electron) + V_xc. (planewave) : -0.6797689861E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8487628719E+00 orbital energies: - 0.6579946E+00 ( 17.905eV) - 0.5907747E+00 ( 16.076eV) - 0.5816180E+00 ( 15.827eV) - 0.5653064E+00 ( 15.383eV) - 0.5562481E+00 ( 15.136eV) - 0.5406551E+00 ( 14.712eV) - 0.5240089E+00 ( 14.259eV) - 0.5174257E+00 ( 14.080eV) - 0.5051164E+00 ( 13.745eV) - 0.4934916E+00 ( 13.429eV) - 0.4681275E+00 ( 12.738eV) - 0.4680320E+00 ( 12.736eV) - 0.4649856E+00 ( 12.653eV) - 0.4342161E+00 ( 11.816eV) - 0.4337181E+00 ( 11.802eV) - 0.4216359E+00 ( 11.473eV) - 0.4141743E+00 ( 11.270eV) - 0.4011178E+00 ( 10.915eV) - 0.3877232E+00 ( 10.551eV) - 0.3785132E+00 ( 10.300eV) - 0.3550190E+00 ( 9.661eV) - 0.3404704E+00 ( 9.265eV) - 0.3248217E+00 ( 8.839eV) - 0.3180661E+00 ( 8.655eV) - 0.2982057E+00 ( 8.115eV) - 0.2891988E+00 ( 7.870eV) - 0.2861967E+00 ( 7.788eV) - 0.2621635E+00 ( 7.134eV) - 0.2549882E+00 ( 6.939eV) - 0.2278975E+00 ( 6.201eV) - 0.2067267E+00 ( 5.625eV) - 0.1850655E+00 ( 5.036eV) - 0.1783962E+00 ( 4.854eV) - 0.1429004E+00 ( 3.889eV) - 0.1420573E+00 ( 3.866eV) - 0.8702671E-01 ( 2.368eV) - -0.3973774E-01 ( -1.081eV) - -0.9033597E-01 ( -2.458eV) - -0.1349869E+00 ( -3.673eV) - -0.1413929E+00 ( -3.848eV) - -0.1694615E+00 ( -4.611eV) - -0.1751397E+00 ( -4.766eV) - -0.1851957E+00 ( -5.039eV) - -0.2201889E+00 ( -5.992eV) - -0.2619651E+00 ( -7.128eV) - -0.3057621E+00 ( -8.320eV) - -0.3305910E+00 ( -8.996eV) - -0.4267150E+00 ( -11.612eV) + 0.6495765E+00 ( 17.676eV) + 0.5843760E+00 ( 15.902eV) + 0.5839608E+00 ( 15.891eV) + 0.5718185E+00 ( 15.560eV) + 0.5534378E+00 ( 15.060eV) + 0.5351844E+00 ( 14.563eV) + 0.5238886E+00 ( 14.256eV) + 0.5167753E+00 ( 14.062eV) + 0.5044933E+00 ( 13.728eV) + 0.4902804E+00 ( 13.341eV) + 0.4761668E+00 ( 12.957eV) + 0.4752700E+00 ( 12.933eV) + 0.4588837E+00 ( 12.487eV) + 0.4353651E+00 ( 11.847eV) + 0.4324064E+00 ( 11.766eV) + 0.4219209E+00 ( 11.481eV) + 0.4075217E+00 ( 11.089eV) + 0.3944263E+00 ( 10.733eV) + 0.3892009E+00 ( 10.591eV) + 0.3749242E+00 ( 10.202eV) + 0.3623001E+00 ( 9.859eV) + 0.3390634E+00 ( 9.226eV) + 0.3224067E+00 ( 8.773eV) + 0.3172692E+00 ( 8.633eV) + 0.2996002E+00 ( 8.153eV) + 0.2954457E+00 ( 8.040eV) + 0.2931163E+00 ( 7.976eV) + 0.2644860E+00 ( 7.197eV) + 0.2523033E+00 ( 6.866eV) + 0.2308033E+00 ( 6.281eV) + 0.2045621E+00 ( 5.566eV) + 0.1785049E+00 ( 4.857eV) + 0.1774165E+00 ( 4.828eV) + 0.1454514E+00 ( 3.958eV) + 0.1403348E+00 ( 3.819eV) + 0.9182848E-01 ( 2.499eV) + -0.4511701E-01 ( -1.228eV) + -0.9400958E-01 ( -2.558eV) + -0.1408158E+00 ( -3.832eV) + -0.1453426E+00 ( -3.955eV) + -0.1653564E+00 ( -4.500eV) + -0.1709797E+00 ( -4.653eV) + -0.1796795E+00 ( -4.889eV) + -0.2271688E+00 ( -6.182eV) + -0.2580483E+00 ( -7.022eV) + -0.3062709E+00 ( -8.334eV) + -0.3320260E+00 ( -9.035eV) + -0.4273057E+00 ( -11.628eV) - Total PSPW energy : -0.2087470153E+03 + Total PSPW energy : -0.2087315930E+03 === Spin Contamination === @@ -48753,43 +44953,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.313106E+01 - main loop : 0.166199E+02 - epilogue : 0.368960E-01 - total : 0.197879E+02 - cputime/step: 0.156792E+00 ( 106 evalulations, 47 linesearches) + prologue : 0.307466E+01 + main loop : 0.153649E+02 + epilogue : 0.372698E-01 + total : 0.184769E+02 + cputime/step: 0.156785E+00 ( 98 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.130350E+00 0.122972E-02 - dot products : 0.320648E+01 0.302498E-01 - geodesic : 0.335595E+01 0.316599E-01 - ffm_dgemm : 0.603720E+00 0.569547E-02 - fmf_dgemm : 0.245632E+01 0.231729E-01 - m_diagonalize : 0.556428E-01 0.524932E-03 + FFTs : 0.120455E+00 0.122914E-02 + dot products : 0.310241E+01 0.316572E-01 + geodesic : 0.279346E+01 0.285047E-01 + ffm_dgemm : 0.522331E+00 0.532991E-02 + fmf_dgemm : 0.211099E+01 0.215407E-01 + m_diagonalize : 0.497904E-01 0.508065E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.379399E+00 0.357924E-02 - local pseudopotentials : 0.609159E-03 0.574679E-05 - non-local pseudopotentials : 0.398291E+01 0.375746E-01 - hartree potentials : 0.151966E-01 0.143364E-03 - ion-ion interaction : 0.149704E+01 0.141230E-01 - structure factors : 0.121211E+00 0.114350E-02 - phase factors : 0.598431E-04 0.564557E-06 - masking and packing : 0.536588E+00 0.506216E-02 - queue fft : 0.500172E+01 0.471860E-01 - queue fft (serial) : 0.271385E+01 0.256024E-01 - queue fft (message passing): 0.190278E+01 0.179508E-01 + exchange correlation : 0.347741E+00 0.354838E-02 + local pseudopotentials : 0.586987E-03 0.598966E-05 + non-local pseudopotentials : 0.396112E+01 0.404196E-01 + hartree potentials : 0.150394E-01 0.153464E-03 + ion-ion interaction : 0.148292E+01 0.151318E-01 + structure factors : 0.125823E+00 0.128391E-02 + phase factors : 0.600815E-04 0.613076E-06 + masking and packing : 0.434730E+00 0.443602E-02 + queue fft : 0.445884E+01 0.454983E-01 + queue fft (serial) : 0.244901E+01 0.249899E-01 + queue fft (message passing): 0.163650E+01 0.166990E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:47:00 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:02:45 2011 <<< Line search: - step= 0.90 grad=-3.0D-02 hess= 2.7D-02 energy= -208.747015 mode=downhill - new step= 0.54 predicted energy= -208.750496 + step= 0.90 grad=-1.0D-02 hess= 2.5D-02 energy= -208.731593 mode=bracket + new step= 0.20 predicted energy= -208.743785 **************************************************** * * * NWPW PSPW Calculation * @@ -48805,7 +45005,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:00 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:02:45 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -48890,20 +45090,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.297 > - a2=< -0.033 10.984 -0.003 > - a3=< -1.371 -0.077 9.970 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.028 0.000 0.626 > - lattice: a= 6.641 b= 10.984 c= 10.064 - alpha= 90.428 beta= 95.261 gamma= 90.861 - omega= 731.0 + lattice: a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.378 -0.081 9.994 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.088 + alpha= 90.467 beta= 95.387 gamma= 90.846 + omega= 732.7 - density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62627440 + madelung= 1.62586833 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -48918,86 +45118,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:03 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:02:48 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087503407E+03 -0.99101E-04 0.17403E-01 - 20 -0.2087505214E+03 -0.16918E-05 0.59738E-05 - 30 -0.2087505252E+03 -0.59538E-07 0.97981E-07 - 40 -0.2087505254E+03 -0.17269E-08 0.44144E-08 - 50 -0.2087505254E+03 -0.86382E-09 0.17128E-10 + 10 -0.2087300669E+03 -0.75838E-04 0.12147E-01 + 20 -0.2087301979E+03 -0.12445E-05 0.36991E-05 + 30 -0.2087302008E+03 -0.42806E-07 0.74987E-07 + 40 -0.2087302009E+03 -0.13850E-08 0.27002E-08 + 50 -0.2087302009E+03 -0.97698E-09 0.40473E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:03:05 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087505254E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2239713700E+02 ( 0.46661E+00/electron) - hartree energy : 0.4863753005E+02 ( 0.10133E+01/electron) - exc-corr energy : -0.5256009914E+02 ( -0.10950E+01/electron) - ion-ion energy : -0.1979254753E+03 ( -0.94250E+01/ion) + total energy : -0.2087302009E+03 ( -0.99395E+01/ion) + total orbital energy: 0.2228750479E+02 ( 0.46432E+00/electron) + hartree energy : 0.4864119343E+02 ( 0.10134E+01/electron) + exc-corr energy : -0.5254150347E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977851494E+03 ( -0.94183E+01/ion) - kinetic (planewave) : 0.1481997531E+03 ( 0.30875E+01/electron) - V_local (planewave) : -0.1509840414E+03 ( -0.31455E+01/electron) - V_nl (planewave) : -0.4118192612E+01 ( -0.85796E-01/electron) - V_Coul (planewave) : 0.9727506011E+02 ( 0.20266E+01/electron) - V_xc. (planewave) : -0.6797544214E+02 ( -0.14162E+01/electron) - Virial Coefficient : -0.8488719682E+00 + kinetic (planewave) : 0.1480453367E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1511015498E+03 ( -0.31479E+01/electron) + V_nl (planewave) : -0.3988528376E+01 ( -0.83094E-01/electron) + V_Coul (planewave) : 0.9728238686E+02 ( 0.20267E+01/electron) + V_xc. (planewave) : -0.6795014067E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494548678E+00 orbital energies: - 0.6553209E+00 ( 17.832eV) - 0.5885465E+00 ( 16.015eV) - 0.5815662E+00 ( 15.825eV) - 0.5664425E+00 ( 15.414eV) - 0.5547429E+00 ( 15.095eV) - 0.5388695E+00 ( 14.664eV) - 0.5235772E+00 ( 14.247eV) - 0.5170253E+00 ( 14.069eV) - 0.5045539E+00 ( 13.730eV) - 0.4916840E+00 ( 13.380eV) - 0.4701680E+00 ( 12.794eV) - 0.4693156E+00 ( 12.771eV) - 0.4630246E+00 ( 12.600eV) - 0.4336078E+00 ( 11.799eV) - 0.4336054E+00 ( 11.799eV) - 0.4216226E+00 ( 11.473eV) - 0.4118569E+00 ( 11.207eV) - 0.3992747E+00 ( 10.865eV) - 0.3882190E+00 ( 10.564eV) - 0.3773094E+00 ( 10.267eV) - 0.3562462E+00 ( 9.694eV) - 0.3394667E+00 ( 9.237eV) - 0.3235191E+00 ( 8.803eV) - 0.3177442E+00 ( 8.646eV) - 0.2981260E+00 ( 8.112eV) - 0.2898072E+00 ( 7.886eV) - 0.2883298E+00 ( 7.846eV) - 0.2627711E+00 ( 7.150eV) - 0.2537595E+00 ( 6.905eV) - 0.2285227E+00 ( 6.218eV) - 0.2054588E+00 ( 5.591eV) - 0.1829215E+00 ( 4.978eV) - 0.1772460E+00 ( 4.823eV) - 0.1435818E+00 ( 3.907eV) - 0.1407281E+00 ( 3.829eV) - 0.8759491E-01 ( 2.384eV) - -0.4152349E-01 ( -1.130eV) - -0.9167447E-01 ( -2.495eV) - -0.1366321E+00 ( -3.718eV) - -0.1425417E+00 ( -3.879eV) - -0.1722937E+00 ( -4.688eV) - -0.1724843E+00 ( -4.694eV) - -0.1822302E+00 ( -4.959eV) - -0.2221311E+00 ( -6.045eV) - -0.2607070E+00 ( -7.094eV) - -0.3064064E+00 ( -8.338eV) - -0.3315946E+00 ( -9.023eV) - -0.4273692E+00 ( -11.629eV) + 0.6486119E+00 ( 17.650eV) + 0.5825848E+00 ( 15.853eV) + 0.5819711E+00 ( 15.836eV) + 0.5700256E+00 ( 15.511eV) + 0.5524668E+00 ( 15.034eV) + 0.5328269E+00 ( 14.499eV) + 0.5218034E+00 ( 14.199eV) + 0.5145622E+00 ( 14.002eV) + 0.5021042E+00 ( 13.663eV) + 0.4886591E+00 ( 13.297eV) + 0.4749260E+00 ( 12.923eV) + 0.4743761E+00 ( 12.909eV) + 0.4568117E+00 ( 12.431eV) + 0.4348551E+00 ( 11.833eV) + 0.4304131E+00 ( 11.712eV) + 0.4209189E+00 ( 11.454eV) + 0.4054693E+00 ( 11.033eV) + 0.3925263E+00 ( 10.681eV) + 0.3884943E+00 ( 10.572eV) + 0.3732559E+00 ( 10.157eV) + 0.3626444E+00 ( 9.868eV) + 0.3375434E+00 ( 9.185eV) + 0.3216909E+00 ( 8.754eV) + 0.3158652E+00 ( 8.595eV) + 0.2994003E+00 ( 8.147eV) + 0.2944079E+00 ( 8.011eV) + 0.2923736E+00 ( 7.956eV) + 0.2641266E+00 ( 7.187eV) + 0.2514657E+00 ( 6.843eV) + 0.2300846E+00 ( 6.261eV) + 0.2032144E+00 ( 5.530eV) + 0.1778865E+00 ( 4.841eV) + 0.1763936E+00 ( 4.800eV) + 0.1448783E+00 ( 3.942eV) + 0.1389013E+00 ( 3.780eV) + 0.9120114E-01 ( 2.482eV) + -0.4606011E-01 ( -1.253eV) + -0.9618922E-01 ( -2.617eV) + -0.1433451E+00 ( -3.901eV) + -0.1465843E+00 ( -3.989eV) + -0.1656451E+00 ( -4.507eV) + -0.1707199E+00 ( -4.646eV) + -0.1811937E+00 ( -4.931eV) + -0.2287389E+00 ( -6.224eV) + -0.2595724E+00 ( -7.063eV) + -0.3079863E+00 ( -8.381eV) + -0.3319975E+00 ( -9.034eV) + -0.4279555E+00 ( -11.645eV) - Total PSPW energy : -0.2087505254E+03 + Total PSPW energy : -0.2087302009E+03 === Spin Contamination === @@ -49033,40 +45233,6259 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.310993E+01 - main loop : 0.147018E+02 - epilogue : 0.402589E-01 - total : 0.178520E+02 - cputime/step: 0.153144E+00 ( 96 evalulations, 42 linesearches) + prologue : 0.306935E+01 + main loop : 0.163881E+02 + epilogue : 0.384851E-01 + total : 0.194959E+02 + cputime/step: 0.172506E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.120568E+00 0.125592E-02 - dot products : 0.278146E+01 0.289736E-01 - geodesic : 0.282703E+01 0.294482E-01 - ffm_dgemm : 0.546196E+00 0.568954E-02 - fmf_dgemm : 0.211164E+01 0.219963E-01 - m_diagonalize : 0.509284E-01 0.530504E-03 + FFTs : 0.117982E+00 0.124191E-02 + dot products : 0.357858E+01 0.376693E-01 + geodesic : 0.304656E+01 0.320691E-01 + ffm_dgemm : 0.519609E+00 0.546957E-02 + fmf_dgemm : 0.225790E+01 0.237674E-01 + m_diagonalize : 0.490515E-01 0.516332E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344513E+00 0.358868E-02 - local pseudopotentials : 0.655174E-03 0.682473E-05 - non-local pseudopotentials : 0.341380E+01 0.355605E-01 - hartree potentials : 0.132921E-01 0.138459E-03 - ion-ion interaction : 0.149954E+01 0.156202E-01 - structure factors : 0.117082E+00 0.121960E-02 - phase factors : 0.619888E-04 0.645717E-06 - masking and packing : 0.502554E+00 0.523494E-02 - queue fft : 0.451467E+01 0.470278E-01 - queue fft (serial) : 0.246360E+01 0.256625E-01 - queue fft (message passing): 0.171570E+01 0.178719E-01 + exchange correlation : 0.336680E+00 0.354400E-02 + local pseudopotentials : 0.591993E-03 0.623151E-05 + non-local pseudopotentials : 0.457523E+01 0.481603E-01 + hartree potentials : 0.149841E-01 0.157728E-03 + ion-ion interaction : 0.148204E+01 0.156005E-01 + structure factors : 0.130743E+00 0.137624E-02 + phase factors : 0.662804E-04 0.697688E-06 + masking and packing : 0.441445E+00 0.464679E-02 + queue fft : 0.454543E+01 0.478466E-01 + queue fft (serial) : 0.240326E+01 0.252974E-01 + queue fft (message passing): 0.174398E+01 0.183577E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:47:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:03:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.998 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.093 + alpha= 90.478 beta= 95.412 gamma= 90.842 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62574909 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087432564E+03 -0.43022E-05 0.60767E-03 + 20 -0.2087432638E+03 -0.66582E-07 0.21907E-06 + 30 -0.2087432640E+03 -0.20775E-08 0.41278E-08 + 40 -0.2087432640E+03 -0.82181E-09 0.51929E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087432640E+03 ( -0.99402E+01/ion) + total orbital energy: 0.2226041853E+02 ( 0.46376E+00/electron) + hartree energy : 0.4866818298E+02 ( 0.10139E+01/electron) + exc-corr energy : -0.5253970556E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977436306E+03 ( -0.94164E+01/ion) + + kinetic (planewave) : 0.1480554136E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1511841953E+03 ( -0.31497E+01/electron) + V_nl (planewave) : -0.3999329164E+01 ( -0.83319E-01/electron) + V_Coul (planewave) : 0.9733636597E+02 ( 0.20278E+01/electron) + V_xc. (planewave) : -0.6794783663E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8496480609E+00 + + orbital energies: + 0.6484697E+00 ( 17.646eV) + 0.5822902E+00 ( 15.845eV) + 0.5816606E+00 ( 15.828eV) + 0.5696018E+00 ( 15.500eV) + 0.5521993E+00 ( 15.026eV) + 0.5323802E+00 ( 14.487eV) + 0.5213063E+00 ( 14.186eV) + 0.5139629E+00 ( 13.986eV) + 0.5009898E+00 ( 13.633eV) + 0.4883301E+00 ( 13.288eV) + 0.4747107E+00 ( 12.918eV) + 0.4741660E+00 ( 12.903eV) + 0.4561750E+00 ( 12.413eV) + 0.4346245E+00 ( 11.827eV) + 0.4299871E+00 ( 11.701eV) + 0.4202487E+00 ( 11.436eV) + 0.4047627E+00 ( 11.014eV) + 0.3919889E+00 ( 10.667eV) + 0.3883810E+00 ( 10.568eV) + 0.3728567E+00 ( 10.146eV) + 0.3625798E+00 ( 9.866eV) + 0.3371040E+00 ( 9.173eV) + 0.3215522E+00 ( 8.750eV) + 0.3155211E+00 ( 8.586eV) + 0.2993942E+00 ( 8.147eV) + 0.2943692E+00 ( 8.010eV) + 0.2920857E+00 ( 7.948eV) + 0.2638700E+00 ( 7.180eV) + 0.2512183E+00 ( 6.836eV) + 0.2297895E+00 ( 6.253eV) + 0.2030679E+00 ( 5.526eV) + 0.1776259E+00 ( 4.833eV) + 0.1761768E+00 ( 4.794eV) + 0.1446802E+00 ( 3.937eV) + 0.1386985E+00 ( 3.774eV) + 0.9114146E-01 ( 2.480eV) + -0.4621037E-01 ( -1.257eV) + -0.9656756E-01 ( -2.628eV) + -0.1437872E+00 ( -3.913eV) + -0.1467368E+00 ( -3.993eV) + -0.1655984E+00 ( -4.506eV) + -0.1705030E+00 ( -4.640eV) + -0.1814050E+00 ( -4.936eV) + -0.2290070E+00 ( -6.232eV) + -0.2597987E+00 ( -7.070eV) + -0.3082649E+00 ( -8.388eV) + -0.3318775E+00 ( -9.031eV) + -0.4280011E+00 ( -11.647eV) + + Total PSPW energy : -0.2087432640E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306280E+01 + main loop : 0.127364E+02 + epilogue : 0.405581E-01 + total : 0.158397E+02 + cputime/step: 0.167584E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.949774E-01 0.124970E-02 + dot products : 0.282606E+01 0.371850E-01 + geodesic : 0.229037E+01 0.301364E-01 + ffm_dgemm : 0.420424E+00 0.553190E-02 + fmf_dgemm : 0.168185E+01 0.221296E-01 + m_diagonalize : 0.399997E-01 0.526312E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269778E+00 0.354971E-02 + local pseudopotentials : 0.588179E-03 0.773919E-05 + non-local pseudopotentials : 0.350253E+01 0.460859E-01 + hartree potentials : 0.119340E-01 0.157027E-03 + ion-ion interaction : 0.118696E+01 0.156178E-01 + structure factors : 0.103028E+00 0.135564E-02 + phase factors : 0.579357E-04 0.762312E-06 + masking and packing : 0.364406E+00 0.479482E-02 + queue fft : 0.357287E+01 0.470115E-01 + queue fft (serial) : 0.190035E+01 0.250047E-01 + queue fft (message passing): 0.136054E+01 0.179019E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:21 2011 <<< +warning: line search wanted E= -208.743785 found E= -208.730201 Backtracked to alpha= 0.05 + + -------- + Step 41 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05469828 5.21764943 3.14136651 + 2 Si 14.0000 4.16908616 5.60868603 7.13211227 + 3 Si 14.0000 1.35373925 9.69638570 4.03552684 + 4 Si 14.0000 3.87004519 1.12994976 6.23795195 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72391334 7.62304460 8.77634744 + 7 Mg 12.0000 4.49987110 3.20329085 1.49713134 + 8 O 8.0000 0.63790619 8.25507953 1.63019450 + 9 O 8.0000 4.58587825 2.57125592 8.64328428 + 10 O 8.0000 3.64382263 6.72912596 3.86377229 + 11 O 8.0000 1.57996180 4.09720950 6.40970649 + 12 O 8.0000 1.71389725 4.52074926 0.28617154 + 13 O 8.0000 3.50988718 6.30558620 9.98730724 + 14 O 8.0000 1.38017322 1.51606809 2.62611230 + 15 O 8.0000 3.84361122 9.31026737 7.64736648 + 16 O 8.0000 4.41530237 10.52515184 3.57800452 + 17 O 8.0000 0.80848207 0.30118362 6.69547426 + 18 O 8.0000 0.04695815 7.28773528 5.52710544 + 19 O 8.0000 5.17682629 3.53860018 4.74637334 + 20 H 1.0000 4.76713306 8.28602493 4.12770304 + 21 H 1.0000 0.45665138 2.54031053 6.14577574 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.998 > + a= 6.642 b= 10.986 c= 10.093 + alpha= 90.478 beta= 95.412 gamma= 90.842 + omega= 733.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:21 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.998 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.093 + alpha= 90.478 beta= 95.412 gamma= 90.842 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62574909 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087432640E+03 -0.34477E-09 0.42843E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087432640E+03 ( -0.99402E+01/ion) + total orbital energy: 0.2226041802E+02 ( 0.46376E+00/electron) + hartree energy : 0.4866818244E+02 ( 0.10139E+01/electron) + exc-corr energy : -0.5253970546E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977436306E+03 ( -0.94164E+01/ion) + + kinetic (planewave) : 0.1480554131E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1511841946E+03 ( -0.31497E+01/electron) + V_nl (planewave) : -0.3999328834E+01 ( -0.83319E-01/electron) + V_Coul (planewave) : 0.9733636488E+02 ( 0.20278E+01/electron) + V_xc. (planewave) : -0.6794783651E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8496480638E+00 + + orbital energies: + 0.6484697E+00 ( 17.646eV) + 0.5822902E+00 ( 15.845eV) + 0.5816606E+00 ( 15.828eV) + 0.5696018E+00 ( 15.500eV) + 0.5521993E+00 ( 15.026eV) + 0.5323802E+00 ( 14.487eV) + 0.5213063E+00 ( 14.186eV) + 0.5139629E+00 ( 13.986eV) + 0.5009897E+00 ( 13.633eV) + 0.4883301E+00 ( 13.288eV) + 0.4747107E+00 ( 12.918eV) + 0.4741659E+00 ( 12.903eV) + 0.4561750E+00 ( 12.413eV) + 0.4346245E+00 ( 11.827eV) + 0.4299871E+00 ( 11.701eV) + 0.4202487E+00 ( 11.436eV) + 0.4047627E+00 ( 11.014eV) + 0.3919890E+00 ( 10.667eV) + 0.3883810E+00 ( 10.568eV) + 0.3728567E+00 ( 10.146eV) + 0.3625798E+00 ( 9.866eV) + 0.3371040E+00 ( 9.173eV) + 0.3215522E+00 ( 8.750eV) + 0.3155211E+00 ( 8.586eV) + 0.2993942E+00 ( 8.147eV) + 0.2943692E+00 ( 8.010eV) + 0.2920857E+00 ( 7.948eV) + 0.2638700E+00 ( 7.180eV) + 0.2512183E+00 ( 6.836eV) + 0.2297895E+00 ( 6.253eV) + 0.2030679E+00 ( 5.526eV) + 0.1776259E+00 ( 4.833eV) + 0.1761768E+00 ( 4.794eV) + 0.1446802E+00 ( 3.937eV) + 0.1386985E+00 ( 3.774eV) + 0.9114146E-01 ( 2.480eV) + -0.4621036E-01 ( -1.257eV) + -0.9656757E-01 ( -2.628eV) + -0.1437872E+00 ( -3.913eV) + -0.1467368E+00 ( -3.993eV) + -0.1655984E+00 ( -4.506eV) + -0.1705030E+00 ( -4.640eV) + -0.1814050E+00 ( -4.936eV) + -0.2290070E+00 ( -6.232eV) + -0.2597988E+00 ( -7.070eV) + -0.3082649E+00 ( -8.388eV) + -0.3318775E+00 ( -9.031eV) + -0.4280011E+00 ( -11.647eV) + + Total PSPW energy : -0.2087432640E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00286 0.00554 -0.00458 ) + 2 Si ( -0.00286 -0.00554 0.00458 ) + 3 Si ( -0.01037 0.00137 0.03058 ) + 4 Si ( 0.01037 -0.00137 -0.03058 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02333 0.01994 0.00570 ) + 7 Mg ( -0.02333 -0.01994 -0.00570 ) + 8 O ( -0.00956 0.00071 -0.00439 ) + 9 O ( 0.00956 -0.00071 0.00439 ) + 10 O ( -0.01687 -0.01722 0.02778 ) + 11 O ( 0.01687 0.01722 -0.02778 ) + 12 O ( 0.00360 -0.00478 0.02493 ) + 13 O ( -0.00360 0.00478 -0.02493 ) + 14 O ( 0.00686 -0.00863 -0.00482 ) + 15 O ( -0.00686 0.00863 0.00482 ) + 16 O ( 0.00329 -0.00505 -0.01626 ) + 17 O ( -0.00329 0.00505 0.01626 ) + 18 O ( 0.00974 0.01833 0.02685 ) + 19 O ( -0.00974 -0.01833 -0.02685 ) + 20 H ( -0.00530 -0.00431 -0.02469 ) + 21 H ( 0.00530 0.00431 0.02469 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.113609E+00 + |F|/nion = 0.540995E-02 + max|Fatom|= 0.367840E-01 ( 1.892eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00299 0.01586 -0.07644 ) + ( 0.01620 0.01025 -0.05300 ) + ( -0.09777 -0.04789 0.08435 ) + =================================================== + |S| = 0.16807E+00 + pressure = 0.325E-01 au + = 0.957E+01 Mbar + = 0.957E+03 GPa + = 0.944E+07 atm + + + dE/da = -0.00137 + dE/db = 0.01024 + dE/dc = 0.09443 + dE/dalpha = 0.53541 + dE/dbeta = 0.64961 + dE/dgamma = -0.10151 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.231354E+00 + main loop : 0.560073E+01 + epilogue : 0.362170E-01 + total : 0.586830E+01 + cputime/step: 0.140018E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339072E-01 0.847679E-02 + dot products : 0.408186E+00 0.102046E+00 + geodesic : 0.414190E-01 0.103548E-01 + ffm_dgemm : 0.132601E-01 0.331503E-02 + fmf_dgemm : 0.384524E-01 0.961310E-02 + m_diagonalize : 0.235200E-02 0.588000E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142088E-01 0.355220E-02 + local pseudopotentials : 0.454545E-02 0.113636E-02 + non-local pseudopotentials : 0.612780E+00 0.153195E+00 + hartree potentials : 0.638723E-03 0.159681E-03 + ion-ion interaction : 0.124467E+01 0.311168E+00 + structure factors : 0.320296E-01 0.800741E-02 + phase factors : 0.550747E-04 0.137687E-04 + masking and packing : 0.462000E-01 0.115500E-01 + queue fft : 0.174054E+00 0.435135E-01 + queue fft (serial) : 0.992393E-01 0.248098E-01 + queue fft (message passing): 0.613139E-01 0.153285E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:27 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 41 -208.74326399 -5.1D-04 0.31991 0.13142 0.00023 0.00147 3311.2 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969588390110 47.99999999999999 3.0411609890279578E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.080 0.300 > + a2=< -0.034 10.980 0.000 > + a3=< -1.368 -0.073 9.959 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.627 > + lattice: a= 6.642 b= 10.980 c= 10.053 + alpha= 90.395 beta= 95.225 gamma= 90.866 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62671931 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087242703E+03 -0.13443E-03 0.21722E-01 + 20 -0.2087245041E+03 -0.21989E-05 0.65199E-05 + 30 -0.2087245091E+03 -0.74294E-07 0.11207E-06 + 40 -0.2087245092E+03 -0.21307E-08 0.47577E-08 + 50 -0.2087245092E+03 -0.82105E-09 0.34749E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087245092E+03 ( -0.99393E+01/ion) + total orbital energy: 0.2247187727E+02 ( 0.46816E+00/electron) + hartree energy : 0.4849205569E+02 ( 0.10103E+01/electron) + exc-corr energy : -0.5257216661E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.1981222111E+03 ( -0.94344E+01/ion) + + kinetic (planewave) : 0.1481831663E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1506888315E+03 ( -0.31394E+01/electron) + V_nl (planewave) : -0.4016522008E+01 ( -0.83678E-01/electron) + V_Coul (planewave) : 0.9698411137E+02 ( 0.20205E+01/electron) + V_xc. (planewave) : -0.6799004689E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8483506742E+00 + + orbital energies: + 0.6501415E+00 ( 17.691eV) + 0.5851765E+00 ( 15.924eV) + 0.5847983E+00 ( 15.913eV) + 0.5728728E+00 ( 15.589eV) + 0.5544303E+00 ( 15.087eV) + 0.5364502E+00 ( 14.598eV) + 0.5249254E+00 ( 14.284eV) + 0.5178254E+00 ( 14.091eV) + 0.5053955E+00 ( 13.753eV) + 0.4911482E+00 ( 13.365eV) + 0.4762701E+00 ( 12.960eV) + 0.4755239E+00 ( 12.940eV) + 0.4601039E+00 ( 12.520eV) + 0.4361975E+00 ( 11.870eV) + 0.4333736E+00 ( 11.793eV) + 0.4227911E+00 ( 11.505eV) + 0.4089734E+00 ( 11.129eV) + 0.3957122E+00 ( 10.768eV) + 0.3898000E+00 ( 10.607eV) + 0.3755323E+00 ( 10.219eV) + 0.3626218E+00 ( 9.868eV) + 0.3399215E+00 ( 9.250eV) + 0.3233023E+00 ( 8.798eV) + 0.3181288E+00 ( 8.657eV) + 0.2999438E+00 ( 8.162eV) + 0.2953633E+00 ( 8.037eV) + 0.2938003E+00 ( 7.995eV) + 0.2652590E+00 ( 7.218eV) + 0.2528359E+00 ( 6.880eV) + 0.2313425E+00 ( 6.295eV) + 0.2049521E+00 ( 5.577eV) + 0.1795873E+00 ( 4.887eV) + 0.1776419E+00 ( 4.834eV) + 0.1457692E+00 ( 3.967eV) + 0.1409015E+00 ( 3.834eV) + 0.9219816E-01 ( 2.509eV) + -0.4448271E-01 ( -1.210eV) + -0.9296651E-01 ( -2.530eV) + -0.1398706E+00 ( -3.806eV) + -0.1447659E+00 ( -3.939eV) + -0.1651292E+00 ( -4.493eV) + -0.1710463E+00 ( -4.654eV) + -0.1785349E+00 ( -4.858eV) + -0.2261911E+00 ( -6.155eV) + -0.2579880E+00 ( -7.020eV) + -0.3058807E+00 ( -8.324eV) + -0.3312857E+00 ( -9.015eV) + -0.4269309E+00 ( -11.617eV) + + Total PSPW energy : -0.2087245092E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308352E+01 + main loop : 0.156918E+02 + epilogue : 0.387690E-01 + total : 0.188141E+02 + cputime/step: 0.161771E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.118239E+00 0.121896E-02 + dot products : 0.317019E+01 0.326823E-01 + geodesic : 0.289097E+01 0.298038E-01 + ffm_dgemm : 0.529263E+00 0.545632E-02 + fmf_dgemm : 0.220578E+01 0.227400E-01 + m_diagonalize : 0.509374E-01 0.525128E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.343418E+00 0.354039E-02 + local pseudopotentials : 0.568151E-03 0.585723E-05 + non-local pseudopotentials : 0.412756E+01 0.425522E-01 + hartree potentials : 0.152602E-01 0.157322E-03 + ion-ion interaction : 0.148207E+01 0.152791E-01 + structure factors : 0.126212E+00 0.130116E-02 + phase factors : 0.596046E-04 0.614481E-06 + masking and packing : 0.431479E+00 0.444823E-02 + queue fft : 0.448986E+01 0.462872E-01 + queue fft (serial) : 0.243023E+01 0.250539E-01 + queue fft (message passing): 0.168300E+01 0.173506E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:45 2011 <<< + Line search: + step= 1.00 grad=-1.3D-02 hess= 3.1D-02 energy= -208.724509 mode=bracket + new step= 0.20 predicted energy= -208.744521 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.286 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.377 -0.080 9.990 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.085 + alpha= 90.462 beta= 95.375 gamma= 90.847 + omega= 732.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62594404 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087309909E+03 -0.94479E-04 0.13861E-01 + 20 -0.2087311546E+03 -0.15348E-05 0.45445E-05 + 30 -0.2087311582E+03 -0.54552E-07 0.83332E-07 + 40 -0.2087311583E+03 -0.16312E-08 0.34817E-08 + 50 -0.2087311583E+03 -0.88994E-09 0.15260E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087311583E+03 ( -0.99396E+01/ion) + total orbital energy: 0.2230369709E+02 ( 0.46466E+00/electron) + hartree energy : 0.4862456879E+02 ( 0.10130E+01/electron) + exc-corr energy : -0.5254449994E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1978198049E+03 ( -0.94200E+01/ion) + + kinetic (planewave) : 0.1480611496E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1510595007E+03 ( -0.31471E+01/electron) + V_nl (planewave) : -0.3993071200E+01 ( -0.83189E-01/electron) + V_Coul (planewave) : 0.9724913757E+02 ( 0.20260E+01/electron) + V_xc. (planewave) : -0.6795401824E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8493615837E+00 + + orbital energies: + 0.6487859E+00 ( 17.655eV) + 0.5828057E+00 ( 15.859eV) + 0.5822367E+00 ( 15.844eV) + 0.5703007E+00 ( 15.519eV) + 0.5526752E+00 ( 15.039eV) + 0.5331263E+00 ( 14.507eV) + 0.5220351E+00 ( 14.205eV) + 0.5147565E+00 ( 14.007eV) + 0.5023399E+00 ( 13.669eV) + 0.4888402E+00 ( 13.302eV) + 0.4750323E+00 ( 12.926eV) + 0.4744616E+00 ( 12.911eV) + 0.4570995E+00 ( 12.438eV) + 0.4350238E+00 ( 11.838eV) + 0.4306354E+00 ( 11.718eV) + 0.4210705E+00 ( 11.458eV) + 0.4057384E+00 ( 11.041eV) + 0.3928058E+00 ( 10.689eV) + 0.3885966E+00 ( 10.574eV) + 0.3734351E+00 ( 10.162eV) + 0.3626752E+00 ( 9.869eV) + 0.3377196E+00 ( 9.190eV) + 0.3218681E+00 ( 8.759eV) + 0.3160410E+00 ( 8.600eV) + 0.2994731E+00 ( 8.149eV) + 0.2944350E+00 ( 8.012eV) + 0.2925127E+00 ( 7.960eV) + 0.2642796E+00 ( 7.191eV) + 0.2515736E+00 ( 6.846eV) + 0.2302049E+00 ( 6.264eV) + 0.2033537E+00 ( 5.534eV) + 0.1780927E+00 ( 4.846eV) + 0.1764775E+00 ( 4.802eV) + 0.1449435E+00 ( 3.944eV) + 0.1390619E+00 ( 3.784eV) + 0.9131409E-01 ( 2.485eV) + -0.4589710E-01 ( -1.249eV) + -0.9591814E-01 ( -2.610eV) + -0.1430770E+00 ( -3.893eV) + -0.1464306E+00 ( -3.985eV) + -0.1655549E+00 ( -4.505eV) + -0.1707179E+00 ( -4.646eV) + -0.1808990E+00 ( -4.923eV) + -0.2284827E+00 ( -6.217eV) + -0.2594915E+00 ( -7.061eV) + -0.3078404E+00 ( -8.377eV) + -0.3318271E+00 ( -9.030eV) + -0.4278427E+00 ( -11.642eV) + + Total PSPW energy : -0.2087311583E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305971E+01 + main loop : 0.161504E+02 + epilogue : 0.380070E-01 + total : 0.192481E+02 + cputime/step: 0.166499E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.119920E+00 0.123629E-02 + dot products : 0.330338E+01 0.340554E-01 + geodesic : 0.306912E+01 0.316404E-01 + ffm_dgemm : 0.524279E+00 0.540494E-02 + fmf_dgemm : 0.228850E+01 0.235928E-01 + m_diagonalize : 0.505095E-01 0.520716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.343776E+00 0.354408E-02 + local pseudopotentials : 0.581980E-03 0.599979E-05 + non-local pseudopotentials : 0.431275E+01 0.444613E-01 + hartree potentials : 0.151908E-01 0.156607E-03 + ion-ion interaction : 0.148413E+01 0.153003E-01 + structure factors : 0.127478E+00 0.131420E-02 + phase factors : 0.660419E-04 0.680845E-06 + masking and packing : 0.435220E+00 0.448680E-02 + queue fft : 0.454000E+01 0.468042E-01 + queue fft (serial) : 0.243420E+01 0.250949E-01 + queue fft (message passing): 0.170961E+01 0.176249E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.996 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.091 + alpha= 90.474 beta= 95.403 gamma= 90.844 + omega= 732.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62579785 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087419271E+03 -0.38299E-05 0.50994E-03 + 20 -0.2087419338E+03 -0.59893E-07 0.19167E-06 + 30 -0.2087419339E+03 -0.19012E-08 0.32400E-08 + 40 -0.2087419339E+03 -0.77253E-09 0.47134E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087419339E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2227102152E+02 ( 0.46398E+00/electron) + hartree energy : 0.4865885168E+02 ( 0.10137E+01/electron) + exc-corr energy : -0.5254122375E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977626888E+03 ( -0.94173E+01/ion) + + kinetic (planewave) : 0.1480593441E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1511581614E+03 ( -0.31491E+01/electron) + V_nl (planewave) : -0.3998055735E+01 ( -0.83293E-01/electron) + V_Coul (planewave) : 0.9731770335E+02 ( 0.20275E+01/electron) + V_xc. (planewave) : -0.6794980875E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8495804391E+00 + + orbital energies: + 0.6485632E+00 ( 17.648eV) + 0.5824315E+00 ( 15.849eV) + 0.5818404E+00 ( 15.833eV) + 0.5697586E+00 ( 15.504eV) + 0.5523694E+00 ( 15.031eV) + 0.5325499E+00 ( 14.492eV) + 0.5214732E+00 ( 14.190eV) + 0.5141269E+00 ( 13.990eV) + 0.5011448E+00 ( 13.637eV) + 0.4885127E+00 ( 13.293eV) + 0.4748231E+00 ( 12.921eV) + 0.4743067E+00 ( 12.907eV) + 0.4563770E+00 ( 12.419eV) + 0.4346883E+00 ( 11.829eV) + 0.4301534E+00 ( 11.705eV) + 0.4204690E+00 ( 11.442eV) + 0.4049933E+00 ( 11.021eV) + 0.3921564E+00 ( 10.671eV) + 0.3883961E+00 ( 10.569eV) + 0.3729807E+00 ( 10.149eV) + 0.3625521E+00 ( 9.866eV) + 0.3372666E+00 ( 9.178eV) + 0.3216196E+00 ( 8.752eV) + 0.3156257E+00 ( 8.589eV) + 0.2994210E+00 ( 8.148eV) + 0.2944110E+00 ( 8.011eV) + 0.2921518E+00 ( 7.950eV) + 0.2639155E+00 ( 7.182eV) + 0.2513457E+00 ( 6.840eV) + 0.2298953E+00 ( 6.256eV) + 0.2031728E+00 ( 5.529eV) + 0.1777085E+00 ( 4.836eV) + 0.1762313E+00 ( 4.796eV) + 0.1447286E+00 ( 3.938eV) + 0.1388156E+00 ( 3.777eV) + 0.9120270E-01 ( 2.482eV) + -0.4613737E-01 ( -1.255eV) + -0.9640494E-01 ( -2.623eV) + -0.1436005E+00 ( -3.908eV) + -0.1466364E+00 ( -3.990eV) + -0.1655700E+00 ( -4.505eV) + -0.1705341E+00 ( -4.641eV) + -0.1812587E+00 ( -4.932eV) + -0.2288678E+00 ( -6.228eV) + -0.2597208E+00 ( -7.067eV) + -0.3081499E+00 ( -8.385eV) + -0.3318426E+00 ( -9.030eV) + -0.4279442E+00 ( -11.645eV) + + Total PSPW energy : -0.2087419339E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306229E+01 + main loop : 0.126576E+02 + epilogue : 0.368280E-01 + total : 0.157567E+02 + cputime/step: 0.164384E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.955462E-01 0.124086E-02 + dot products : 0.260463E+01 0.338263E-01 + geodesic : 0.233613E+01 0.303393E-01 + ffm_dgemm : 0.409204E+00 0.531433E-02 + fmf_dgemm : 0.174302E+01 0.226366E-01 + m_diagonalize : 0.395527E-01 0.513671E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.273184E+00 0.354784E-02 + local pseudopotentials : 0.646830E-03 0.840038E-05 + non-local pseudopotentials : 0.337813E+01 0.438718E-01 + hartree potentials : 0.123837E-01 0.160827E-03 + ion-ion interaction : 0.118573E+01 0.153991E-01 + structure factors : 0.101160E+00 0.131376E-02 + phase factors : 0.629425E-04 0.817435E-06 + masking and packing : 0.347154E+00 0.450850E-02 + queue fft : 0.358861E+01 0.466053E-01 + queue fft (serial) : 0.192878E+01 0.250491E-01 + queue fft (message passing): 0.135075E+01 0.175422E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 10.000 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.987 c= 10.095 + alpha= 90.483 beta= 95.421 gamma= 90.841 + omega= 733.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62570031 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087426299E+03 -0.15991E-05 0.22018E-03 + 20 -0.2087426327E+03 -0.25853E-07 0.75339E-07 + 30 -0.2087426327E+03 -0.82764E-09 0.14008E-08 + 40 -0.2087426327E+03 -0.70435E-09 0.37777E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087426327E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2224998875E+02 ( 0.46354E+00/electron) + hartree energy : 0.4867560642E+02 ( 0.10141E+01/electron) + exc-corr energy : -0.5253780192E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1977245628E+03 ( -0.94155E+01/ion) + + kinetic (planewave) : 0.1480452135E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1512050028E+03 ( -0.31501E+01/electron) + V_nl (planewave) : -0.3996085200E+01 ( -0.83252E-01/electron) + V_Coul (planewave) : 0.9735121285E+02 ( 0.20282E+01/electron) + V_xc. (planewave) : -0.6794534963E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8497081518E+00 + + orbital energies: + 0.6483693E+00 ( 17.643eV) + 0.5821640E+00 ( 15.842eV) + 0.5814584E+00 ( 15.822eV) + 0.5694318E+00 ( 15.495eV) + 0.5520903E+00 ( 15.023eV) + 0.5321862E+00 ( 14.482eV) + 0.5211531E+00 ( 14.181eV) + 0.5138118E+00 ( 13.982eV) + 0.5008050E+00 ( 13.628eV) + 0.4882034E+00 ( 13.285eV) + 0.4746064E+00 ( 12.915eV) + 0.4740942E+00 ( 12.901eV) + 0.4559868E+00 ( 12.408eV) + 0.4345559E+00 ( 11.825eV) + 0.4298308E+00 ( 11.696eV) + 0.4201588E+00 ( 11.433eV) + 0.4045844E+00 ( 11.009eV) + 0.3918203E+00 ( 10.662eV) + 0.3883124E+00 ( 10.567eV) + 0.3727198E+00 ( 10.142eV) + 0.3625889E+00 ( 9.867eV) + 0.3369901E+00 ( 9.170eV) + 0.3214687E+00 ( 8.748eV) + 0.3154052E+00 ( 8.583eV) + 0.2993711E+00 ( 8.146eV) + 0.2942968E+00 ( 8.008eV) + 0.2920095E+00 ( 7.946eV) + 0.2638104E+00 ( 7.179eV) + 0.2511525E+00 ( 6.834eV) + 0.2297144E+00 ( 6.251eV) + 0.2029560E+00 ( 5.523eV) + 0.1775459E+00 ( 4.831eV) + 0.1761018E+00 ( 4.792eV) + 0.1446301E+00 ( 3.936eV) + 0.1385798E+00 ( 3.771eV) + 0.9107858E-01 ( 2.478eV) + -0.4630460E-01 ( -1.260eV) + -0.9675640E-01 ( -2.633eV) + -0.1439951E+00 ( -3.918eV) + -0.1468394E+00 ( -3.996eV) + -0.1656478E+00 ( -4.508eV) + -0.1704913E+00 ( -4.639eV) + -0.1815627E+00 ( -4.941eV) + -0.2291596E+00 ( -6.236eV) + -0.2599064E+00 ( -7.072eV) + -0.3083967E+00 ( -8.392eV) + -0.3319213E+00 ( -9.032eV) + -0.4280676E+00 ( -11.648eV) + + Total PSPW energy : -0.2087426327E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306274E+01 + main loop : 0.113314E+02 + epilogue : 0.390768E-01 + total : 0.144332E+02 + cputime/step: 0.157380E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.880179E-01 0.122247E-02 + dot products : 0.225130E+01 0.312681E-01 + geodesic : 0.207588E+01 0.288316E-01 + ffm_dgemm : 0.381248E+00 0.529512E-02 + fmf_dgemm : 0.153385E+01 0.213034E-01 + m_diagonalize : 0.368023E-01 0.511143E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255692E+00 0.355127E-02 + local pseudopotentials : 0.605822E-03 0.841419E-05 + non-local pseudopotentials : 0.287251E+01 0.398960E-01 + hartree potentials : 0.107405E-01 0.149174E-03 + ion-ion interaction : 0.118759E+01 0.164942E-01 + structure factors : 0.951140E-01 0.132103E-02 + phase factors : 0.610352E-04 0.847711E-06 + masking and packing : 0.326707E+00 0.453760E-02 + queue fft : 0.324989E+01 0.451374E-01 + queue fft (serial) : 0.178719E+01 0.248221E-01 + queue fft (message passing): 0.119181E+01 0.165529E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904938513 48.00000000000000 4.0950614874191160E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.996 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.091 + alpha= 90.474 beta= 95.403 gamma= 90.844 + omega= 732.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62579785 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087419772E+03 -0.11821E-05 0.18816E-03 + 20 -0.2087419792E+03 -0.18253E-07 0.54676E-07 + 30 -0.2087419793E+03 -0.82865E-09 0.82953E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087419793E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2227079538E+02 ( 0.46397E+00/electron) + hartree energy : 0.4865479304E+02 ( 0.10136E+01/electron) + exc-corr energy : -0.5254124095E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977665483E+03 ( -0.94175E+01/ion) + + kinetic (planewave) : 0.1480592746E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1511504285E+03 ( -0.31490E+01/electron) + V_nl (planewave) : -0.3997829207E+01 ( -0.83288E-01/electron) + V_Coul (planewave) : 0.9730958607E+02 ( 0.20273E+01/electron) + V_xc. (planewave) : -0.6794980766E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8495818960E+00 + + orbital energies: + 0.6485376E+00 ( 17.648eV) + 0.5824210E+00 ( 15.849eV) + 0.5818118E+00 ( 15.832eV) + 0.5697312E+00 ( 15.503eV) + 0.5523979E+00 ( 15.032eV) + 0.5325178E+00 ( 14.491eV) + 0.5214482E+00 ( 14.189eV) + 0.5140935E+00 ( 13.989eV) + 0.5011368E+00 ( 13.637eV) + 0.4885187E+00 ( 13.293eV) + 0.4748126E+00 ( 12.920eV) + 0.4743065E+00 ( 12.907eV) + 0.4563932E+00 ( 12.419eV) + 0.4347075E+00 ( 11.829eV) + 0.4301473E+00 ( 11.705eV) + 0.4204596E+00 ( 11.441eV) + 0.4049873E+00 ( 11.020eV) + 0.3921629E+00 ( 10.671eV) + 0.3883841E+00 ( 10.569eV) + 0.3729724E+00 ( 10.149eV) + 0.3625634E+00 ( 9.866eV) + 0.3372614E+00 ( 9.177eV) + 0.3216535E+00 ( 8.753eV) + 0.3156275E+00 ( 8.589eV) + 0.2994259E+00 ( 8.148eV) + 0.2944144E+00 ( 8.011eV) + 0.2921535E+00 ( 7.950eV) + 0.2639052E+00 ( 7.181eV) + 0.2513527E+00 ( 6.840eV) + 0.2298809E+00 ( 6.255eV) + 0.2031914E+00 ( 5.529eV) + 0.1777283E+00 ( 4.836eV) + 0.1762158E+00 ( 4.795eV) + 0.1447389E+00 ( 3.939eV) + 0.1388295E+00 ( 3.778eV) + 0.9120420E-01 ( 2.482eV) + -0.4617673E-01 ( -1.257eV) + -0.9641949E-01 ( -2.624eV) + -0.1436292E+00 ( -3.908eV) + -0.1466313E+00 ( -3.990eV) + -0.1655678E+00 ( -4.505eV) + -0.1705254E+00 ( -4.640eV) + -0.1812350E+00 ( -4.932eV) + -0.2288643E+00 ( -6.228eV) + -0.2597268E+00 ( -7.068eV) + -0.3081643E+00 ( -8.386eV) + -0.3318215E+00 ( -9.029eV) + -0.4279353E+00 ( -11.645eV) + + Total PSPW energy : -0.2087419793E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307597E+01 + main loop : 0.110142E+02 + epilogue : 0.375969E-01 + total : 0.141278E+02 + cputime/step: 0.164391E+00 ( 67 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.836945E-01 0.124917E-02 + dot products : 0.231534E+01 0.345574E-01 + geodesic : 0.191704E+01 0.286125E-01 + ffm_dgemm : 0.365094E+00 0.544917E-02 + fmf_dgemm : 0.155413E+01 0.231959E-01 + m_diagonalize : 0.353074E-01 0.526976E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.237640E+00 0.354687E-02 + local pseudopotentials : 0.612020E-03 0.913463E-05 + non-local pseudopotentials : 0.308478E+01 0.460416E-01 + hartree potentials : 0.108645E-01 0.162157E-03 + ion-ion interaction : 0.890440E+00 0.132902E-01 + structure factors : 0.854342E-01 0.127514E-02 + phase factors : 0.650883E-04 0.971467E-06 + masking and packing : 0.309209E+00 0.461505E-02 + queue fft : 0.316728E+01 0.472728E-01 + queue fft (serial) : 0.168140E+01 0.250955E-01 + queue fft (message passing): 0.120963E+01 0.180541E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:49 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.996 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.091 + alpha= 90.474 beta= 95.403 gamma= 90.844 + omega= 732.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62579785 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087420679E+03 -0.72354E-07 0.17913E-04 + 20 -0.2087420680E+03 -0.16621E-08 0.48761E-08 + 30 -0.2087420680E+03 -0.75683E-09 0.27830E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087420680E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2227030645E+02 ( 0.46396E+00/electron) + hartree energy : 0.4864665021E+02 ( 0.10135E+01/electron) + exc-corr energy : -0.5254127480E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977742552E+03 ( -0.94178E+01/ion) + + kinetic (planewave) : 0.1480591381E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1511349322E+03 ( -0.31486E+01/electron) + V_nl (planewave) : -0.3997394071E+01 ( -0.83279E-01/electron) + V_Coul (planewave) : 0.9729330042E+02 ( 0.20269E+01/electron) + V_xc. (planewave) : -0.6794980577E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8495850595E+00 + + orbital energies: + 0.6484853E+00 ( 17.646eV) + 0.5824001E+00 ( 15.848eV) + 0.5817537E+00 ( 15.830eV) + 0.5696765E+00 ( 15.502eV) + 0.5524550E+00 ( 15.033eV) + 0.5324541E+00 ( 14.489eV) + 0.5213971E+00 ( 14.188eV) + 0.5140273E+00 ( 13.988eV) + 0.5011212E+00 ( 13.636eV) + 0.4885290E+00 ( 13.294eV) + 0.4747905E+00 ( 12.920eV) + 0.4743053E+00 ( 12.907eV) + 0.4564264E+00 ( 12.420eV) + 0.4347468E+00 ( 11.830eV) + 0.4301356E+00 ( 11.705eV) + 0.4204419E+00 ( 11.441eV) + 0.4049761E+00 ( 11.020eV) + 0.3921763E+00 ( 10.672eV) + 0.3883594E+00 ( 10.568eV) + 0.3729564E+00 ( 10.149eV) + 0.3625849E+00 ( 9.867eV) + 0.3372522E+00 ( 9.177eV) + 0.3217201E+00 ( 8.755eV) + 0.3156312E+00 ( 8.589eV) + 0.2994352E+00 ( 8.148eV) + 0.2944204E+00 ( 8.012eV) + 0.2921559E+00 ( 7.950eV) + 0.2638859E+00 ( 7.181eV) + 0.2513652E+00 ( 6.840eV) + 0.2298536E+00 ( 6.255eV) + 0.2032271E+00 ( 5.530eV) + 0.1777661E+00 ( 4.837eV) + 0.1761856E+00 ( 4.794eV) + 0.1447572E+00 ( 3.939eV) + 0.1388548E+00 ( 3.778eV) + 0.9120550E-01 ( 2.482eV) + -0.4625636E-01 ( -1.259eV) + -0.9644739E-01 ( -2.624eV) + -0.1436857E+00 ( -3.910eV) + -0.1466215E+00 ( -3.990eV) + -0.1655644E+00 ( -4.505eV) + -0.1705104E+00 ( -4.640eV) + -0.1811863E+00 ( -4.930eV) + -0.2288578E+00 ( -6.228eV) + -0.2597388E+00 ( -7.068eV) + -0.3081931E+00 ( -8.386eV) + -0.3317804E+00 ( -9.028eV) + -0.4279194E+00 ( -11.644eV) + + Total PSPW energy : -0.2087420680E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223502E+00 + main loop : 0.852372E+01 + epilogue : 0.380781E-01 + total : 0.878530E+01 + cputime/step: 0.163918E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.644717E-01 0.123984E-02 + dot products : 0.171560E+01 0.329923E-01 + geodesic : 0.148986E+01 0.286512E-01 + ffm_dgemm : 0.269807E+00 0.518860E-02 + fmf_dgemm : 0.113871E+01 0.218983E-01 + m_diagonalize : 0.257876E-01 0.495915E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183716E+00 0.353300E-02 + local pseudopotentials : 0.591993E-03 0.113845E-04 + non-local pseudopotentials : 0.227939E+01 0.438343E-01 + hartree potentials : 0.812793E-02 0.156306E-03 + ion-ion interaction : 0.885929E+00 0.170371E-01 + structure factors : 0.721405E-01 0.138732E-02 + phase factors : 0.669956E-04 0.128838E-05 + masking and packing : 0.236199E+00 0.454229E-02 + queue fft : 0.240107E+01 0.461743E-01 + queue fft (serial) : 0.129360E+01 0.248769E-01 + queue fft (message passing): 0.901453E+00 0.173356E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:58 2011 <<< +warning: line search wanted E= -208.744521 found E= -208.731158 Giving up search, set alpha= 0.03 + + -------- + Step 42 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05492887 5.21776644 3.14106415 + 2 Si 14.0000 4.16908295 5.60857812 7.13206659 + 3 Si 14.0000 1.35359164 9.69610369 4.03625210 + 4 Si 14.0000 3.87042018 1.13024088 6.23687864 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72416019 7.62316015 8.77555269 + 7 Mg 12.0000 4.49985163 3.20318441 1.49757804 + 8 O 8.0000 0.63837343 8.25492273 1.63046982 + 9 O 8.0000 4.58563839 2.57142184 8.64266092 + 10 O 8.0000 3.64386715 6.72881579 3.86365975 + 11 O 8.0000 1.58014466 4.09752878 6.40947098 + 12 O 8.0000 1.71366595 4.52042102 0.28594743 + 13 O 8.0000 3.51034587 6.30592355 9.98718331 + 14 O 8.0000 1.38059764 1.51561579 2.62642946 + 15 O 8.0000 3.84341418 9.31072878 7.64670128 + 16 O 8.0000 4.41578024 10.52451151 3.57764261 + 17 O 8.0000 0.80823158 0.30183305 6.69548813 + 18 O 8.0000 0.04691721 7.28778200 5.52716461 + 19 O 8.0000 5.17709461 3.53856257 4.74596613 + 20 H 1.0000 4.76662174 8.28568844 4.12682683 + 21 H 1.0000 0.45739007 2.54065613 6.14630390 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.997 > + a= 6.642 b= 10.986 c= 10.092 + alpha= 90.476 beta= 95.407 gamma= 90.843 + omega= 733.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.997 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.092 + alpha= 90.476 beta= 95.407 gamma= 90.843 + omega= 733.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62577347 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087435771E+03 -0.17666E-06 0.29189E-04 + 20 -0.2087435774E+03 -0.32745E-08 0.10864E-07 + 30 -0.2087435774E+03 -0.71597E-09 0.10310E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087435774E+03 ( -0.99402E+01/ion) + total orbital energy: 0.2226562965E+02 ( 0.46387E+00/electron) + hartree energy : 0.4866446806E+02 ( 0.10138E+01/electron) + exc-corr energy : -0.5254065607E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977531609E+03 ( -0.94168E+01/ion) + + kinetic (planewave) : 0.1480605013E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1511738042E+03 ( -0.31495E+01/electron) + V_nl (planewave) : -0.4000925575E+01 ( -0.83353E-01/electron) + V_Coul (planewave) : 0.9732893612E+02 ( 0.20277E+01/electron) + V_xc. (planewave) : -0.6794907796E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8496180314E+00 + + orbital energies: + 0.6485198E+00 ( 17.647eV) + 0.5823533E+00 ( 15.847eV) + 0.5817617E+00 ( 15.831eV) + 0.5696865E+00 ( 15.502eV) + 0.5522536E+00 ( 15.028eV) + 0.5324773E+00 ( 14.490eV) + 0.5213831E+00 ( 14.188eV) + 0.5140383E+00 ( 13.988eV) + 0.5010821E+00 ( 13.635eV) + 0.4883939E+00 ( 13.290eV) + 0.4747625E+00 ( 12.919eV) + 0.4742017E+00 ( 12.904eV) + 0.4562689E+00 ( 12.416eV) + 0.4346584E+00 ( 11.828eV) + 0.4300651E+00 ( 11.703eV) + 0.4202933E+00 ( 11.437eV) + 0.4048518E+00 ( 11.017eV) + 0.3920732E+00 ( 10.669eV) + 0.3884152E+00 ( 10.569eV) + 0.3729249E+00 ( 10.148eV) + 0.3625754E+00 ( 9.866eV) + 0.3371610E+00 ( 9.175eV) + 0.3215940E+00 ( 8.751eV) + 0.3155791E+00 ( 8.587eV) + 0.2994057E+00 ( 8.147eV) + 0.2944052E+00 ( 8.011eV) + 0.2921236E+00 ( 7.949eV) + 0.2638994E+00 ( 7.181eV) + 0.2512515E+00 ( 6.837eV) + 0.2298265E+00 ( 6.254eV) + 0.2031240E+00 ( 5.527eV) + 0.1776662E+00 ( 4.835eV) + 0.1762141E+00 ( 4.795eV) + 0.1447056E+00 ( 3.938eV) + 0.1387583E+00 ( 3.776eV) + 0.9117329E-01 ( 2.481eV) + -0.4616346E-01 ( -1.256eV) + -0.9647357E-01 ( -2.625eV) + -0.1436837E+00 ( -3.910eV) + -0.1466851E+00 ( -3.992eV) + -0.1655740E+00 ( -4.506eV) + -0.1705084E+00 ( -4.640eV) + -0.1813264E+00 ( -4.934eV) + -0.2289308E+00 ( -6.230eV) + -0.2597452E+00 ( -7.068eV) + -0.3081991E+00 ( -8.387eV) + -0.3318554E+00 ( -9.030eV) + -0.4279676E+00 ( -11.646eV) + + Total PSPW energy : -0.2087435774E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00274 0.00554 -0.00459 ) + 2 Si ( -0.00274 -0.00554 0.00459 ) + 3 Si ( -0.01033 0.00143 0.03051 ) + 4 Si ( 0.01033 -0.00143 -0.03051 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02337 0.01993 0.00587 ) + 7 Mg ( -0.02337 -0.01993 -0.00587 ) + 8 O ( -0.00959 0.00067 -0.00436 ) + 9 O ( 0.00959 -0.00067 0.00436 ) + 10 O ( -0.01675 -0.01711 0.02795 ) + 11 O ( 0.01675 0.01711 -0.02795 ) + 12 O ( 0.00363 -0.00467 0.02493 ) + 13 O ( -0.00363 0.00467 -0.02493 ) + 14 O ( 0.00696 -0.00866 -0.00490 ) + 15 O ( -0.00696 0.00866 0.00490 ) + 16 O ( 0.00315 -0.00481 -0.01610 ) + 17 O ( -0.00315 0.00481 0.01610 ) + 18 O ( 0.00968 0.01812 0.02661 ) + 19 O ( -0.00968 -0.01812 -0.02661 ) + 20 H ( -0.00528 -0.00432 -0.02476 ) + 21 H ( 0.00528 0.00432 0.02476 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.113385E+00 + |F|/nion = 0.539928E-02 + max|Fatom|= 0.368026E-01 ( 1.892eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00296 0.01591 -0.07630 ) + ( 0.01630 0.01007 -0.05294 ) + ( -0.09761 -0.04783 0.08407 ) + =================================================== + |S| = 0.16774E+00 + pressure = 0.324E-01 au + = 0.952E+01 Mbar + = 0.952E+03 GPa + = 0.940E+07 atm + + + dE/da = -0.00139 + dE/db = 0.01005 + dE/dc = 0.09414 + dE/dalpha = 0.53474 + dE/dbeta = 0.64852 + dE/dgamma = -0.10213 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304694E+01 + main loop : 0.138981E+02 + epilogue : 0.371180E-01 + total : 0.169822E+02 + cputime/step: 0.248181E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.952046E-01 0.170008E-02 + dot products : 0.216786E+01 0.387117E-01 + geodesic : 0.164340E+01 0.293464E-01 + ffm_dgemm : 0.299091E+00 0.534090E-02 + fmf_dgemm : 0.122453E+01 0.218665E-01 + m_diagonalize : 0.288246E-01 0.514724E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197906E+00 0.353403E-02 + local pseudopotentials : 0.438094E-02 0.782311E-04 + non-local pseudopotentials : 0.283110E+01 0.505554E-01 + hartree potentials : 0.881600E-02 0.157429E-03 + ion-ion interaction : 0.183119E+01 0.326997E-01 + structure factors : 0.925813E-01 0.165324E-02 + phase factors : 0.622272E-04 0.111120E-05 + masking and packing : 0.281642E+00 0.502932E-02 + queue fft : 0.262348E+01 0.468478E-01 + queue fft (serial) : 0.139387E+01 0.248905E-01 + queue fft (message passing): 0.996701E+00 0.177982E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:15 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 42 -208.74357742 -3.1D-04 0.31914 0.13112 0.00014 0.00097 3419.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969624241413 47.99999999999999 3.0375758586842494E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.080 0.303 > + a2=< -0.034 10.980 0.000 > + a3=< -1.367 -0.073 9.948 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.007 0.572 0.005 > + b3=< -0.029 0.000 0.628 > + lattice: a= 6.642 b= 10.980 c= 10.041 + alpha= 90.390 beta= 95.202 gamma= 90.868 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62694929 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087272995E+03 -0.19675E-03 0.31310E-01 + 20 -0.2087276438E+03 -0.32082E-05 0.96576E-05 + 30 -0.2087276510E+03 -0.10756E-06 0.15312E-06 + 40 -0.2087276512E+03 -0.32398E-08 0.68158E-08 + 50 -0.2087276512E+03 -0.81805E-09 0.71616E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087276512E+03 ( -0.99394E+01/ion) + total orbital energy: 0.2252561523E+02 ( 0.46928E+00/electron) + hartree energy : 0.4845025694E+02 ( 0.10094E+01/electron) + exc-corr energy : -0.5258268493E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.1982240547E+03 ( -0.94392E+01/ion) + + kinetic (planewave) : 0.1482404224E+03 ( 0.30883E+01/electron) + V_local (planewave) : -0.1505765251E+03 ( -0.31370E+01/electron) + V_nl (planewave) : -0.4035065855E+01 ( -0.84064E-01/electron) + V_Coul (planewave) : 0.9690051388E+02 ( 0.20188E+01/electron) + V_xc. (planewave) : -0.6800373008E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8480467415E+00 + + orbital energies: + 0.6507838E+00 ( 17.709eV) + 0.5862034E+00 ( 15.952eV) + 0.5855504E+00 ( 15.934eV) + 0.5738037E+00 ( 15.614eV) + 0.5550414E+00 ( 15.104eV) + 0.5376125E+00 ( 14.629eV) + 0.5256573E+00 ( 14.304eV) + 0.5184968E+00 ( 14.109eV) + 0.5062148E+00 ( 13.775eV) + 0.4918507E+00 ( 13.384eV) + 0.4764655E+00 ( 12.965eV) + 0.4757429E+00 ( 12.946eV) + 0.4611931E+00 ( 12.550eV) + 0.4365852E+00 ( 11.880eV) + 0.4343263E+00 ( 11.819eV) + 0.4233349E+00 ( 11.520eV) + 0.4099480E+00 ( 11.155eV) + 0.3967385E+00 ( 10.796eV) + 0.3900510E+00 ( 10.614eV) + 0.3761285E+00 ( 10.235eV) + 0.3625689E+00 ( 9.866eV) + 0.3406218E+00 ( 9.269eV) + 0.3238444E+00 ( 8.812eV) + 0.3187781E+00 ( 8.674eV) + 0.3001271E+00 ( 8.167eV) + 0.2954861E+00 ( 8.041eV) + 0.2942230E+00 ( 8.006eV) + 0.2656312E+00 ( 7.228eV) + 0.2532119E+00 ( 6.890eV) + 0.2316773E+00 ( 6.304eV) + 0.2053434E+00 ( 5.588eV) + 0.1801621E+00 ( 4.902eV) + 0.1779344E+00 ( 4.842eV) + 0.1459332E+00 ( 3.971eV) + 0.1415032E+00 ( 3.851eV) + 0.9243593E-01 ( 2.515eV) + -0.4395333E-01 ( -1.196eV) + -0.9200074E-01 ( -2.503eV) + -0.1387934E+00 ( -3.777eV) + -0.1440209E+00 ( -3.919eV) + -0.1650697E+00 ( -4.492eV) + -0.1711878E+00 ( -4.658eV) + -0.1775462E+00 ( -4.831eV) + -0.2253300E+00 ( -6.132eV) + -0.2575985E+00 ( -7.010eV) + -0.3053893E+00 ( -8.310eV) + -0.3308861E+00 ( -9.004eV) + -0.4266273E+00 ( -11.609eV) + + Total PSPW energy : -0.2087276512E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307480E+01 + main loop : 0.166357E+02 + epilogue : 0.385320E-01 + total : 0.197490E+02 + cputime/step: 0.164710E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124376E+00 0.123145E-02 + dot products : 0.347754E+01 0.344311E-01 + geodesic : 0.305154E+01 0.302132E-01 + ffm_dgemm : 0.544621E+00 0.539229E-02 + fmf_dgemm : 0.230686E+01 0.228402E-01 + m_diagonalize : 0.523965E-01 0.518778E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.357689E+00 0.354148E-02 + local pseudopotentials : 0.571012E-03 0.565359E-05 + non-local pseudopotentials : 0.450604E+01 0.446143E-01 + hartree potentials : 0.158672E-01 0.157101E-03 + ion-ion interaction : 0.148261E+01 0.146793E-01 + structure factors : 0.131237E+00 0.129937E-02 + phase factors : 0.600815E-04 0.594866E-06 + masking and packing : 0.454664E+00 0.450163E-02 + queue fft : 0.472259E+01 0.467583E-01 + queue fft (serial) : 0.253698E+01 0.251186E-01 + queue fft (message passing): 0.178320E+01 0.176554E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:35 2011 <<< + Line search: + step= 1.00 grad=-1.6D-02 hess= 3.2D-02 energy= -208.727651 mode=bracket + new step= 0.25 predicted energy= -208.745531 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.288 > + a2=< -0.033 10.985 -0.005 > + a3=< -1.376 -0.080 9.985 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.626 > + lattice: a= 6.642 b= 10.985 c= 10.079 + alpha= 90.455 beta= 95.356 gamma= 90.849 + omega= 732.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62606699 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087325884E+03 -0.12188E-03 0.17645E-01 + 20 -0.2087328005E+03 -0.19610E-05 0.58993E-05 + 30 -0.2087328050E+03 -0.68847E-07 0.10001E-06 + 40 -0.2087328051E+03 -0.20837E-08 0.43849E-08 + 50 -0.2087328051E+03 -0.80678E-09 0.34476E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087328051E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2233095102E+02 ( 0.46523E+00/electron) + hartree energy : 0.4860424817E+02 ( 0.10126E+01/electron) + exc-corr energy : -0.5254961249E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.1978705807E+03 ( -0.94224E+01/ion) + + kinetic (planewave) : 0.1480886596E+03 ( 0.30852E+01/electron) + V_local (planewave) : -0.1510035427E+03 ( -0.31459E+01/electron) + V_nl (planewave) : -0.4001977001E+01 ( -0.83375E-01/electron) + V_Coul (planewave) : 0.9720849633E+02 ( 0.20252E+01/electron) + V_xc. (planewave) : -0.6796068519E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8492055294E+00 + + orbital energies: + 0.6490781E+00 ( 17.662eV) + 0.5831548E+00 ( 15.869eV) + 0.5827602E+00 ( 15.858eV) + 0.5707620E+00 ( 15.531eV) + 0.5529714E+00 ( 15.047eV) + 0.5336664E+00 ( 14.522eV) + 0.5224201E+00 ( 14.216eV) + 0.5151262E+00 ( 14.017eV) + 0.5027883E+00 ( 13.682eV) + 0.4891759E+00 ( 13.311eV) + 0.4752390E+00 ( 12.932eV) + 0.4746187E+00 ( 12.915eV) + 0.4576222E+00 ( 12.453eV) + 0.4352187E+00 ( 11.843eV) + 0.4310794E+00 ( 11.730eV) + 0.4213165E+00 ( 11.465eV) + 0.4062178E+00 ( 11.054eV) + 0.3932894E+00 ( 10.702eV) + 0.3887464E+00 ( 10.578eV) + 0.3737674E+00 ( 10.171eV) + 0.3626462E+00 ( 9.868eV) + 0.3380357E+00 ( 9.198eV) + 0.3221179E+00 ( 8.765eV) + 0.3163569E+00 ( 8.609eV) + 0.2995464E+00 ( 8.151eV) + 0.2945732E+00 ( 8.016eV) + 0.2927294E+00 ( 7.966eV) + 0.2644521E+00 ( 7.196eV) + 0.2517456E+00 ( 6.850eV) + 0.2303950E+00 ( 6.269eV) + 0.2036012E+00 ( 5.540eV) + 0.1783408E+00 ( 4.853eV) + 0.1766388E+00 ( 4.807eV) + 0.1450568E+00 ( 3.947eV) + 0.1393689E+00 ( 3.792eV) + 0.9145321E-01 ( 2.489eV) + -0.4563832E-01 ( -1.242eV) + -0.9543023E-01 ( -2.597eV) + -0.1425297E+00 ( -3.878eV) + -0.1461248E+00 ( -3.976eV) + -0.1654531E+00 ( -4.502eV) + -0.1707803E+00 ( -4.647eV) + -0.1804354E+00 ( -4.910eV) + -0.2280612E+00 ( -6.206eV) + -0.2592503E+00 ( -7.055eV) + -0.3075456E+00 ( -8.369eV) + -0.3316724E+00 ( -9.025eV) + -0.4276801E+00 ( -11.638eV) + + Total PSPW energy : -0.2087328051E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306150E+01 + main loop : 0.164127E+02 + epilogue : 0.382149E-01 + total : 0.195125E+02 + cputime/step: 0.167477E+00 ( 98 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.121442E+00 0.123920E-02 + dot products : 0.340659E+01 0.347611E-01 + geodesic : 0.311614E+01 0.317973E-01 + ffm_dgemm : 0.533613E+00 0.544503E-02 + fmf_dgemm : 0.234133E+01 0.238911E-01 + m_diagonalize : 0.513217E-01 0.523691E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.347094E+00 0.354177E-02 + local pseudopotentials : 0.616789E-03 0.629376E-05 + non-local pseudopotentials : 0.443967E+01 0.453028E-01 + hartree potentials : 0.159168E-01 0.162417E-03 + ion-ion interaction : 0.148230E+01 0.151255E-01 + structure factors : 0.129379E+00 0.132019E-02 + phase factors : 0.779629E-04 0.795540E-06 + masking and packing : 0.439145E+00 0.448107E-02 + queue fft : 0.459228E+01 0.468600E-01 + queue fft (serial) : 0.245907E+01 0.250925E-01 + queue fft (message passing): 0.173309E+01 0.176846E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.994 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.089 + alpha= 90.471 beta= 95.395 gamma= 90.845 + omega= 732.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62584694 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087425830E+03 -0.81288E-05 0.11051E-02 + 20 -0.2087425971E+03 -0.12746E-06 0.39984E-06 + 30 -0.2087425974E+03 -0.40905E-08 0.64489E-08 + 40 -0.2087425974E+03 -0.71178E-09 0.17786E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087425974E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2228173899E+02 ( 0.46420E+00/electron) + hartree energy : 0.4865098570E+02 ( 0.10136E+01/electron) + exc-corr energy : -0.5254321306E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1977825426E+03 ( -0.94182E+01/ion) + + kinetic (planewave) : 0.1480700399E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1511363570E+03 ( -0.31487E+01/electron) + V_nl (planewave) : -0.4001510344E+01 ( -0.83365E-01/electron) + V_Coul (planewave) : 0.9730197141E+02 ( 0.20271E+01/electron) + V_xc. (planewave) : -0.6795240494E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8495189236E+00 + + orbital energies: + 0.6486738E+00 ( 17.651eV) + 0.5825658E+00 ( 15.853eV) + 0.5820476E+00 ( 15.838eV) + 0.5699371E+00 ( 15.509eV) + 0.5524845E+00 ( 15.034eV) + 0.5327560E+00 ( 14.497eV) + 0.5216278E+00 ( 14.194eV) + 0.5142760E+00 ( 13.994eV) + 0.5013242E+00 ( 13.642eV) + 0.4886422E+00 ( 13.297eV) + 0.4749171E+00 ( 12.923eV) + 0.4743752E+00 ( 12.909eV) + 0.4565785E+00 ( 12.424eV) + 0.4347632E+00 ( 11.831eV) + 0.4303221E+00 ( 11.710eV) + 0.4205630E+00 ( 11.444eV) + 0.4051794E+00 ( 11.026eV) + 0.3923406E+00 ( 10.676eV) + 0.3884600E+00 ( 10.571eV) + 0.3731153E+00 ( 10.153eV) + 0.3625411E+00 ( 9.865eV) + 0.3373860E+00 ( 9.181eV) + 0.3217136E+00 ( 8.754eV) + 0.3157474E+00 ( 8.592eV) + 0.2994474E+00 ( 8.148eV) + 0.2944744E+00 ( 8.013eV) + 0.2922354E+00 ( 7.952eV) + 0.2639810E+00 ( 7.183eV) + 0.2514121E+00 ( 6.841eV) + 0.2299715E+00 ( 6.258eV) + 0.2032769E+00 ( 5.531eV) + 0.1777997E+00 ( 4.838eV) + 0.1762983E+00 ( 4.797eV) + 0.1447760E+00 ( 3.940eV) + 0.1389369E+00 ( 3.781eV) + 0.9126063E-01 ( 2.483eV) + -0.4603749E-01 ( -1.253eV) + -0.9621258E-01 ( -2.618eV) + -0.1433854E+00 ( -3.902eV) + -0.1465236E+00 ( -3.987eV) + -0.1655230E+00 ( -4.504eV) + -0.1705544E+00 ( -4.641eV) + -0.1810835E+00 ( -4.928eV) + -0.2287049E+00 ( -6.223eV) + -0.2596200E+00 ( -7.065eV) + -0.3080272E+00 ( -8.382eV) + -0.3317876E+00 ( -9.028eV) + -0.4278785E+00 ( -11.643eV) + + Total PSPW energy : -0.2087425974E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307342E+01 + main loop : 0.133066E+02 + epilogue : 0.369551E-01 + total : 0.164169E+02 + cputime/step: 0.160320E+00 ( 83 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.102437E+00 0.123418E-02 + dot products : 0.276739E+01 0.333420E-01 + geodesic : 0.248248E+01 0.299094E-01 + ffm_dgemm : 0.431114E+00 0.519415E-02 + fmf_dgemm : 0.182813E+01 0.220257E-01 + m_diagonalize : 0.414543E-01 0.499450E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.294407E+00 0.354707E-02 + local pseudopotentials : 0.585079E-03 0.704915E-05 + non-local pseudopotentials : 0.353259E+01 0.425614E-01 + hartree potentials : 0.127916E-01 0.154116E-03 + ion-ion interaction : 0.118605E+01 0.142898E-01 + structure factors : 0.102899E+00 0.123975E-02 + phase factors : 0.751019E-04 0.904842E-06 + masking and packing : 0.376654E+00 0.453800E-02 + queue fft : 0.384138E+01 0.462817E-01 + queue fft (serial) : 0.207811E+01 0.250374E-01 + queue fft (message passing): 0.144075E+01 0.173584E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 10.000 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.987 c= 10.095 + alpha= 90.482 beta= 95.420 gamma= 90.842 + omega= 733.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62569995 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087425882E+03 -0.34919E-05 0.48505E-03 + 20 -0.2087425943E+03 -0.55745E-07 0.16566E-06 + 30 -0.2087425944E+03 -0.19713E-08 0.28933E-08 + 40 -0.2087425944E+03 -0.71425E-09 0.46215E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087425944E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2224970936E+02 ( 0.46354E+00/electron) + hartree energy : 0.4867606767E+02 ( 0.10141E+01/electron) + exc-corr energy : -0.5253772110E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1977237615E+03 ( -0.94154E+01/ion) + + kinetic (planewave) : 0.1480447627E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1512060633E+03 ( -0.31501E+01/electron) + V_nl (planewave) : -0.3995878948E+01 ( -0.83247E-01/electron) + V_Coul (planewave) : 0.9735213535E+02 ( 0.20282E+01/electron) + V_xc. (planewave) : -0.6794524651E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8497095814E+00 + + orbital energies: + 0.6483591E+00 ( 17.643eV) + 0.5821566E+00 ( 15.841eV) + 0.5814537E+00 ( 15.822eV) + 0.5694231E+00 ( 15.495eV) + 0.5520831E+00 ( 15.023eV) + 0.5321757E+00 ( 14.481eV) + 0.5211529E+00 ( 14.181eV) + 0.5138134E+00 ( 13.982eV) + 0.5008115E+00 ( 13.628eV) + 0.4882024E+00 ( 13.285eV) + 0.4746138E+00 ( 12.915eV) + 0.4740964E+00 ( 12.901eV) + 0.4559732E+00 ( 12.408eV) + 0.4345489E+00 ( 11.825eV) + 0.4298190E+00 ( 11.696eV) + 0.4201548E+00 ( 11.433eV) + 0.4045774E+00 ( 11.009eV) + 0.3918047E+00 ( 10.662eV) + 0.3883171E+00 ( 10.567eV) + 0.3727220E+00 ( 10.142eV) + 0.3625912E+00 ( 9.867eV) + 0.3369866E+00 ( 9.170eV) + 0.3214579E+00 ( 8.747eV) + 0.3154000E+00 ( 8.583eV) + 0.2993679E+00 ( 8.146eV) + 0.2943046E+00 ( 8.008eV) + 0.2920009E+00 ( 7.946eV) + 0.2638045E+00 ( 7.179eV) + 0.2511527E+00 ( 6.834eV) + 0.2297117E+00 ( 6.251eV) + 0.2029635E+00 ( 5.523eV) + 0.1775357E+00 ( 4.831eV) + 0.1761111E+00 ( 4.792eV) + 0.1446325E+00 ( 3.936eV) + 0.1385776E+00 ( 3.771eV) + 0.9108414E-01 ( 2.479eV) + -0.4631055E-01 ( -1.260eV) + -0.9675960E-01 ( -2.633eV) + -0.1440026E+00 ( -3.919eV) + -0.1468477E+00 ( -3.996eV) + -0.1656479E+00 ( -4.508eV) + -0.1704818E+00 ( -4.639eV) + -0.1815804E+00 ( -4.941eV) + -0.2291704E+00 ( -6.236eV) + -0.2598996E+00 ( -7.072eV) + -0.3083873E+00 ( -8.392eV) + -0.3319323E+00 ( -9.032eV) + -0.4280666E+00 ( -11.648eV) + + Total PSPW energy : -0.2087425944E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304817E+01 + main loop : 0.121412E+02 + epilogue : 0.369430E-01 + total : 0.152263E+02 + cputime/step: 0.157678E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.947266E-01 0.123022E-02 + dot products : 0.243166E+01 0.315801E-01 + geodesic : 0.208856E+01 0.271242E-01 + ffm_dgemm : 0.407968E+00 0.529828E-02 + fmf_dgemm : 0.166647E+01 0.216424E-01 + m_diagonalize : 0.391550E-01 0.508507E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.272776E+00 0.354255E-02 + local pseudopotentials : 0.627041E-03 0.814339E-05 + non-local pseudopotentials : 0.320912E+01 0.416769E-01 + hartree potentials : 0.119753E-01 0.155523E-03 + ion-ion interaction : 0.118722E+01 0.154185E-01 + structure factors : 0.995612E-01 0.129300E-02 + phase factors : 0.650883E-04 0.845302E-06 + masking and packing : 0.353093E+00 0.458562E-02 + queue fft : 0.352248E+01 0.457465E-01 + queue fft (serial) : 0.190999E+01 0.248051E-01 + queue fft (message passing): 0.131070E+01 0.170221E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904095483 48.00000000000001 4.0959045165323005E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.994 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.089 + alpha= 90.471 beta= 95.395 gamma= 90.845 + omega= 732.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62584694 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087426557E+03 -0.26465E-05 0.41920E-03 + 20 -0.2087426603E+03 -0.40965E-07 0.12376E-06 + 30 -0.2087426604E+03 -0.13639E-08 0.18840E-08 + 40 -0.2087426604E+03 -0.97000E-09 0.55233E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087426604E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2228137373E+02 ( 0.46420E+00/electron) + hartree energy : 0.4864445852E+02 ( 0.10134E+01/electron) + exc-corr energy : -0.5254321865E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1977887330E+03 ( -0.94185E+01/ion) + + kinetic (planewave) : 0.1480698279E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1511238539E+03 ( -0.31484E+01/electron) + V_nl (planewave) : -0.4001141271E+01 ( -0.83357E-01/electron) + V_Coul (planewave) : 0.9728891704E+02 ( 0.20269E+01/electron) + V_xc. (planewave) : -0.6795237610E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8495211750E+00 + + orbital energies: + 0.6486398E+00 ( 17.651eV) + 0.5825516E+00 ( 15.852eV) + 0.5820039E+00 ( 15.837eV) + 0.5698991E+00 ( 15.508eV) + 0.5525278E+00 ( 15.035eV) + 0.5327052E+00 ( 14.496eV) + 0.5215926E+00 ( 14.193eV) + 0.5142272E+00 ( 13.993eV) + 0.5013109E+00 ( 13.641eV) + 0.4886488E+00 ( 13.297eV) + 0.4749011E+00 ( 12.923eV) + 0.4743721E+00 ( 12.908eV) + 0.4566026E+00 ( 12.425eV) + 0.4347896E+00 ( 11.831eV) + 0.4303134E+00 ( 11.710eV) + 0.4205508E+00 ( 11.444eV) + 0.4051692E+00 ( 11.025eV) + 0.3923502E+00 ( 10.676eV) + 0.3884432E+00 ( 10.570eV) + 0.3731034E+00 ( 10.153eV) + 0.3625565E+00 ( 9.866eV) + 0.3373772E+00 ( 9.181eV) + 0.3217634E+00 ( 8.756eV) + 0.3157518E+00 ( 8.592eV) + 0.2994540E+00 ( 8.149eV) + 0.2944778E+00 ( 8.013eV) + 0.2922348E+00 ( 7.952eV) + 0.2639657E+00 ( 7.183eV) + 0.2514215E+00 ( 6.842eV) + 0.2299511E+00 ( 6.257eV) + 0.2033043E+00 ( 5.532eV) + 0.1778268E+00 ( 4.839eV) + 0.1762754E+00 ( 4.797eV) + 0.1447897E+00 ( 3.940eV) + 0.1389564E+00 ( 3.781eV) + 0.9126249E-01 ( 2.483eV) + -0.4609174E-01 ( -1.254eV) + -0.9623402E-01 ( -2.619eV) + -0.1434273E+00 ( -3.903eV) + -0.1465158E+00 ( -3.987eV) + -0.1655220E+00 ( -4.504eV) + -0.1705462E+00 ( -4.641eV) + -0.1810473E+00 ( -4.927eV) + -0.2286978E+00 ( -6.223eV) + -0.2596307E+00 ( -7.065eV) + -0.3080488E+00 ( -8.383eV) + -0.3317572E+00 ( -9.028eV) + -0.4278659E+00 ( -11.643eV) + + Total PSPW energy : -0.2087426604E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307826E+01 + main loop : 0.125513E+02 + epilogue : 0.390110E-01 + total : 0.156686E+02 + cputime/step: 0.176780E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.900202E-01 0.126789E-02 + dot products : 0.281144E+01 0.395977E-01 + geodesic : 0.207197E+01 0.291826E-01 + ffm_dgemm : 0.404081E+00 0.569128E-02 + fmf_dgemm : 0.166665E+01 0.234739E-01 + m_diagonalize : 0.383356E-01 0.539937E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.252165E+00 0.355162E-02 + local pseudopotentials : 0.602007E-03 0.847897E-05 + non-local pseudopotentials : 0.366787E+01 0.516601E-01 + hartree potentials : 0.116565E-01 0.164176E-03 + ion-ion interaction : 0.118536E+01 0.166952E-01 + structure factors : 0.103767E+00 0.146151E-02 + phase factors : 0.660419E-04 0.930168E-06 + masking and packing : 0.349615E+00 0.492416E-02 + queue fft : 0.347171E+01 0.488973E-01 + queue fft (serial) : 0.180066E+01 0.253614E-01 + queue fft (message passing): 0.136321E+01 0.192001E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:41 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.994 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.089 + alpha= 90.471 beta= 95.395 gamma= 90.845 + omega= 732.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62584694 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087427818E+03 -0.15356E-06 0.38129E-04 + 20 -0.2087427821E+03 -0.34360E-08 0.10493E-07 + 30 -0.2087427821E+03 -0.80361E-09 0.15066E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087427821E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2228061591E+02 ( 0.46418E+00/electron) + hartree energy : 0.4863140087E+02 ( 0.10132E+01/electron) + exc-corr energy : -0.5254322962E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1978010869E+03 ( -0.94191E+01/ion) + + kinetic (planewave) : 0.1480694182E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1510988531E+03 ( -0.31479E+01/electron) + V_nl (planewave) : -0.4000431593E+01 ( -0.83342E-01/electron) + V_Coul (planewave) : 0.9726280174E+02 ( 0.20263E+01/electron) + V_xc. (planewave) : -0.6795231931E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8495258765E+00 + + orbital energies: + 0.6485700E+00 ( 17.649eV) + 0.5825225E+00 ( 15.851eV) + 0.5819162E+00 ( 15.835eV) + 0.5698220E+00 ( 15.506eV) + 0.5526139E+00 ( 15.038eV) + 0.5326043E+00 ( 14.493eV) + 0.5215208E+00 ( 14.191eV) + 0.5141300E+00 ( 13.990eV) + 0.5012850E+00 ( 13.641eV) + 0.4886608E+00 ( 13.297eV) + 0.4748679E+00 ( 12.922eV) + 0.4743653E+00 ( 12.908eV) + 0.4566513E+00 ( 12.426eV) + 0.4348435E+00 ( 11.833eV) + 0.4302961E+00 ( 11.709eV) + 0.4205270E+00 ( 11.443eV) + 0.4051493E+00 ( 11.025eV) + 0.3923695E+00 ( 10.677eV) + 0.3884090E+00 ( 10.569eV) + 0.3730801E+00 ( 10.152eV) + 0.3625867E+00 ( 9.867eV) + 0.3373610E+00 ( 9.180eV) + 0.3218620E+00 ( 8.758eV) + 0.3157607E+00 ( 8.592eV) + 0.2994670E+00 ( 8.149eV) + 0.2944842E+00 ( 8.013eV) + 0.2922330E+00 ( 7.952eV) + 0.2639363E+00 ( 7.182eV) + 0.2514391E+00 ( 6.842eV) + 0.2299118E+00 ( 6.256eV) + 0.2033582E+00 ( 5.534eV) + 0.1778802E+00 ( 4.840eV) + 0.1762307E+00 ( 4.796eV) + 0.1448157E+00 ( 3.941eV) + 0.1389939E+00 ( 3.782eV) + 0.9126496E-01 ( 2.483eV) + -0.4620209E-01 ( -1.257eV) + -0.9627596E-01 ( -2.620eV) + -0.1435105E+00 ( -3.905eV) + -0.1465007E+00 ( -3.987eV) + -0.1655204E+00 ( -4.504eV) + -0.1705313E+00 ( -4.640eV) + -0.1809738E+00 ( -4.925eV) + -0.2286847E+00 ( -6.223eV) + -0.2596517E+00 ( -7.066eV) + -0.3080915E+00 ( -8.384eV) + -0.3316973E+00 ( -9.026eV) + -0.4278419E+00 ( -11.642eV) + + Total PSPW energy : -0.2087427821E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225453E+00 + main loop : 0.914492E+01 + epilogue : 0.394509E-01 + total : 0.940982E+01 + cputime/step: 0.169350E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.676522E-01 0.125282E-02 + dot products : 0.195839E+01 0.362664E-01 + geodesic : 0.161068E+01 0.298274E-01 + ffm_dgemm : 0.299774E+00 0.555137E-02 + fmf_dgemm : 0.124186E+01 0.229974E-01 + m_diagonalize : 0.283756E-01 0.525475E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191624E+00 0.354859E-02 + local pseudopotentials : 0.607967E-03 0.112587E-04 + non-local pseudopotentials : 0.254511E+01 0.471317E-01 + hartree potentials : 0.859165E-02 0.159105E-03 + ion-ion interaction : 0.890567E+00 0.164920E-01 + structure factors : 0.749564E-01 0.138808E-02 + phase factors : 0.660419E-04 0.122300E-05 + masking and packing : 0.248961E+00 0.461039E-02 + queue fft : 0.252503E+01 0.467597E-01 + queue fft (serial) : 0.135477E+01 0.250884E-01 + queue fft (message passing): 0.954540E+00 0.176767E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:51 2011 <<< +warning: line search wanted E= -208.745531 found E= -208.732805 Giving up search, set alpha= 0.03 + + -------- + Step 43 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05518748 5.21793097 3.14058322 + 2 Si 14.0000 4.16913013 5.60844275 7.13186686 + 3 Si 14.0000 1.35335179 9.69571806 4.03733623 + 4 Si 14.0000 3.87096583 1.13065566 6.23511385 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72456756 7.62340917 8.77430198 + 7 Mg 12.0000 4.49975005 3.20296455 1.49814810 + 8 O 8.0000 0.63902876 8.25470789 1.63084131 + 9 O 8.0000 4.58528885 2.57166583 8.64160877 + 10 O 8.0000 3.64387676 6.72837730 3.86346520 + 11 O 8.0000 1.58044085 4.09799642 6.40898489 + 12 O 8.0000 1.71331889 4.51999096 0.28560244 + 13 O 8.0000 3.51099873 6.30638276 9.98684764 + 14 O 8.0000 1.38126648 1.51492122 2.62688152 + 15 O 8.0000 3.84305113 9.31145250 7.64556856 + 16 O 8.0000 4.41650292 10.52368713 3.57699852 + 17 O 8.0000 0.80781469 0.30268659 6.69545157 + 18 O 8.0000 0.04683046 7.28786833 5.52723065 + 19 O 8.0000 5.17748715 3.53850539 4.74521943 + 20 H 1.0000 4.76572075 8.28513199 4.12536462 + 21 H 1.0000 0.45859687 2.54124173 6.14708546 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.081 9.995 > + a= 6.642 b= 10.986 c= 10.090 + alpha= 90.474 beta= 95.401 gamma= 90.844 + omega= 732.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.081 9.995 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.090 + alpha= 90.474 beta= 95.401 gamma= 90.844 + omega= 732.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62581021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087421096E+03 -0.24765E-06 0.61593E-04 + 20 -0.2087421101E+03 -0.44712E-08 0.17288E-07 + 30 -0.2087421101E+03 -0.71195E-09 0.21847E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087421101E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2227376779E+02 ( 0.46404E+00/electron) + hartree energy : 0.4865676543E+02 ( 0.10137E+01/electron) + exc-corr energy : -0.5254173983E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977678539E+03 ( -0.94175E+01/ion) + + kinetic (planewave) : 0.1480621200E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1511524481E+03 ( -0.31490E+01/electron) + V_nl (planewave) : -0.3998953609E+01 ( -0.83312E-01/electron) + V_Coul (planewave) : 0.9731353085E+02 ( 0.20274E+01/electron) + V_xc. (planewave) : -0.6795048133E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8495647111E+00 + + orbital energies: + 0.6485933E+00 ( 17.649eV) + 0.5824666E+00 ( 15.850eV) + 0.5818936E+00 ( 15.834eV) + 0.5698051E+00 ( 15.505eV) + 0.5523998E+00 ( 15.032eV) + 0.5326039E+00 ( 14.493eV) + 0.5215120E+00 ( 14.191eV) + 0.5141636E+00 ( 13.991eV) + 0.5011879E+00 ( 13.638eV) + 0.4885456E+00 ( 13.294eV) + 0.4748450E+00 ( 12.921eV) + 0.4743234E+00 ( 12.907eV) + 0.4564306E+00 ( 12.420eV) + 0.4347086E+00 ( 11.829eV) + 0.4301981E+00 ( 11.706eV) + 0.4204931E+00 ( 11.442eV) + 0.4050413E+00 ( 11.022eV) + 0.3922062E+00 ( 10.673eV) + 0.3884110E+00 ( 10.569eV) + 0.3730135E+00 ( 10.150eV) + 0.3625489E+00 ( 9.866eV) + 0.3372970E+00 ( 9.178eV) + 0.3216460E+00 ( 8.753eV) + 0.3156573E+00 ( 8.590eV) + 0.2994285E+00 ( 8.148eV) + 0.2944251E+00 ( 8.012eV) + 0.2921750E+00 ( 7.951eV) + 0.2639328E+00 ( 7.182eV) + 0.2513624E+00 ( 6.840eV) + 0.2299146E+00 ( 6.256eV) + 0.2031972E+00 ( 5.529eV) + 0.1777341E+00 ( 4.836eV) + 0.1762453E+00 ( 4.796eV) + 0.1447403E+00 ( 3.939eV) + 0.1388470E+00 ( 3.778eV) + 0.9121615E-01 ( 2.482eV) + -0.4611109E-01 ( -1.255eV) + -0.9635648E-01 ( -2.622eV) + -0.1435452E+00 ( -3.906eV) + -0.1466061E+00 ( -3.989eV) + -0.1655580E+00 ( -4.505eV) + -0.1705411E+00 ( -4.641eV) + -0.1812108E+00 ( -4.931eV) + -0.2288245E+00 ( -6.227eV) + -0.2596974E+00 ( -7.067eV) + -0.3081217E+00 ( -8.384eV) + -0.3318258E+00 ( -9.030eV) + -0.4279276E+00 ( -11.645eV) + + Total PSPW energy : -0.2087421101E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00249 0.00566 -0.00419 ) + 2 Si ( -0.00249 -0.00566 0.00419 ) + 3 Si ( -0.01033 0.00162 0.03080 ) + 4 Si ( 0.01033 -0.00162 -0.03080 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02345 0.01992 0.00615 ) + 7 Mg ( -0.02345 -0.01992 -0.00615 ) + 8 O ( -0.01013 0.00144 -0.00178 ) + 9 O ( 0.01013 -0.00144 0.00178 ) + 10 O ( -0.01665 -0.01672 0.02893 ) + 11 O ( 0.01665 0.01672 -0.02893 ) + 12 O ( 0.00408 -0.00511 0.02251 ) + 13 O ( -0.00408 0.00511 -0.02251 ) + 14 O ( 0.00668 -0.00796 -0.00266 ) + 15 O ( -0.00668 0.00796 0.00266 ) + 16 O ( 0.00276 -0.00418 -0.01464 ) + 17 O ( -0.00276 0.00418 0.01464 ) + 18 O ( 0.00993 0.01723 0.02475 ) + 19 O ( -0.00993 -0.01723 -0.02475 ) + 20 H ( -0.00523 -0.00440 -0.02506 ) + 21 H ( 0.00523 0.00440 0.02506 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.111232E+00 + |F|/nion = 0.529678E-02 + max|Fatom|= 0.373326E-01 ( 1.920eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00261 0.01591 -0.07639 ) + ( 0.01642 0.00974 -0.05233 ) + ( -0.09753 -0.04725 0.08506 ) + =================================================== + |S| = 0.16786E+00 + pressure = 0.325E-01 au + = 0.955E+01 Mbar + = 0.955E+03 GPa + = 0.943E+07 atm + + + dE/da = -0.00175 + dE/db = 0.00972 + dE/dc = 0.09512 + dE/dalpha = 0.52842 + dE/dbeta = 0.64790 + dE/dgamma = -0.10296 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306287E+01 + main loop : 0.139059E+02 + epilogue : 0.360870E-01 + total : 0.170049E+02 + cputime/step: 0.235694E+00 ( 59 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.982115E-01 0.166460E-02 + dot products : 0.207757E+01 0.352130E-01 + geodesic : 0.169159E+01 0.286710E-01 + ffm_dgemm : 0.308195E+00 0.522365E-02 + fmf_dgemm : 0.128543E+01 0.217869E-01 + m_diagonalize : 0.296404E-01 0.502380E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.209316E+00 0.354773E-02 + local pseudopotentials : 0.451112E-02 0.764596E-04 + non-local pseudopotentials : 0.276730E+01 0.469034E-01 + hartree potentials : 0.907183E-02 0.153760E-03 + ion-ion interaction : 0.184090E+01 0.312016E-01 + structure factors : 0.907035E-01 0.153735E-02 + phase factors : 0.712872E-04 0.120826E-05 + masking and packing : 0.275282E+00 0.466579E-02 + queue fft : 0.268086E+01 0.454384E-01 + queue fft (serial) : 0.148952E+01 0.252461E-01 + queue fft (message passing): 0.971944E+00 0.164736E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:08 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 43 -208.74211008 1.5D-03 0.32200 0.12839 0.00022 0.00154 3532.4 + ok ok + + Forcing step in negative mode 1 eval=-1.3D+04 grad= 2.8D-01 step=-9.0D-03 + Limiting step in negative mode 2 eval=-8.2D-01 grad= 9.3D-02 step=-9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99977434653736 47.99999999999999 2.2565346264258324E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.295 > + a2=< -0.033 10.983 -0.003 > + a3=< -1.372 -0.077 9.951 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.628 > + lattice: a= 6.642 b= 10.983 c= 10.045 + alpha= 90.427 beta= 95.296 gamma= 90.857 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62682954 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087271890E+03 -0.20739E-03 0.37445E-01 + 20 -0.2087275407E+03 -0.28534E-05 0.98429E-05 + 30 -0.2087275469E+03 -0.86278E-07 0.11266E-06 + 40 -0.2087275471E+03 -0.29585E-08 0.58023E-08 + 50 -0.2087275471E+03 -0.71317E-09 0.70299E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087275471E+03 ( -0.99394E+01/ion) + total orbital energy: 0.2250578805E+02 ( 0.46887E+00/electron) + hartree energy : 0.4816977749E+02 ( 0.10035E+01/electron) + exc-corr energy : -0.5257298934E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.1984805168E+03 ( -0.94515E+01/ion) + + kinetic (planewave) : 0.1481871715E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1500132563E+03 ( -0.31253E+01/electron) + V_nl (planewave) : -0.4017733733E+01 ( -0.83703E-01/electron) + V_Coul (planewave) : 0.9633955499E+02 ( 0.20071E+01/electron) + V_xc. (planewave) : -0.6798994839E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8481259355E+00 + + orbital energies: + 0.6492398E+00 ( 17.667eV) + 0.5860587E+00 ( 15.948eV) + 0.5852467E+00 ( 15.925eV) + 0.5745548E+00 ( 15.635eV) + 0.5551763E+00 ( 15.107eV) + 0.5363292E+00 ( 14.594eV) + 0.5245758E+00 ( 14.275eV) + 0.5176149E+00 ( 14.085eV) + 0.5058575E+00 ( 13.765eV) + 0.4908410E+00 ( 13.357eV) + 0.4756583E+00 ( 12.943eV) + 0.4751988E+00 ( 12.931eV) + 0.4610604E+00 ( 12.546eV) + 0.4365836E+00 ( 11.880eV) + 0.4339267E+00 ( 11.808eV) + 0.4228164E+00 ( 11.506eV) + 0.4099831E+00 ( 11.156eV) + 0.3959749E+00 ( 10.775eV) + 0.3892831E+00 ( 10.593eV) + 0.3757028E+00 ( 10.223eV) + 0.3620280E+00 ( 9.851eV) + 0.3407663E+00 ( 9.273eV) + 0.3232438E+00 ( 8.796eV) + 0.3186654E+00 ( 8.671eV) + 0.3003674E+00 ( 8.173eV) + 0.2952077E+00 ( 8.033eV) + 0.2936444E+00 ( 7.991eV) + 0.2655281E+00 ( 7.225eV) + 0.2533388E+00 ( 6.894eV) + 0.2317425E+00 ( 6.306eV) + 0.2061222E+00 ( 5.609eV) + 0.1795800E+00 ( 4.887eV) + 0.1786410E+00 ( 4.861eV) + 0.1463032E+00 ( 3.981eV) + 0.1429952E+00 ( 3.891eV) + 0.9318522E-01 ( 2.536eV) + -0.4571913E-01 ( -1.244eV) + -0.9255838E-01 ( -2.519eV) + -0.1394809E+00 ( -3.795eV) + -0.1433124E+00 ( -3.900eV) + -0.1659522E+00 ( -4.516eV) + -0.1720976E+00 ( -4.683eV) + -0.1766666E+00 ( -4.807eV) + -0.2261465E+00 ( -6.154eV) + -0.2579820E+00 ( -7.020eV) + -0.3044087E+00 ( -8.283eV) + -0.3300936E+00 ( -8.982eV) + -0.4257298E+00 ( -11.585eV) + + Total PSPW energy : -0.2087275471E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307658E+01 + main loop : 0.166987E+02 + epilogue : 0.389669E-01 + total : 0.198142E+02 + cputime/step: 0.165333E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124315E+00 0.123084E-02 + dot products : 0.343887E+01 0.340482E-01 + geodesic : 0.311875E+01 0.308787E-01 + ffm_dgemm : 0.545604E+00 0.540201E-02 + fmf_dgemm : 0.239367E+01 0.236997E-01 + m_diagonalize : 0.518415E-01 0.513282E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.356261E+00 0.352733E-02 + local pseudopotentials : 0.576019E-03 0.570316E-05 + non-local pseudopotentials : 0.450301E+01 0.445842E-01 + hartree potentials : 0.168459E-01 0.166792E-03 + ion-ion interaction : 0.147565E+01 0.146104E-01 + structure factors : 0.129277E+00 0.127997E-02 + phase factors : 0.660419E-04 0.653881E-06 + masking and packing : 0.458264E+00 0.453727E-02 + queue fft : 0.468994E+01 0.464350E-01 + queue fft (serial) : 0.251043E+01 0.248557E-01 + queue fft (message passing): 0.177428E+01 0.175671E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:28 2011 <<< + Line search: + step= 0.50 grad=-2.9D-02 hess= 1.2D-01 energy= -208.727547 mode=bracket + new step= 0.12 predicted energy= -208.743921 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.287 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.377 -0.080 9.984 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.626 > + lattice: a= 6.642 b= 10.985 c= 10.079 + alpha= 90.462 beta= 95.375 gamma= 90.847 + omega= 732.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62606633 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087326290E+03 -0.12722E-03 0.21049E-01 + 20 -0.2087328425E+03 -0.16872E-05 0.59082E-05 + 30 -0.2087328462E+03 -0.53258E-07 0.69191E-07 + 40 -0.2087328464E+03 -0.18591E-08 0.35783E-08 + 50 -0.2087328464E+03 -0.91597E-09 0.17428E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087328464E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2233242051E+02 ( 0.46526E+00/electron) + hartree energy : 0.4852856996E+02 ( 0.10110E+01/electron) + exc-corr energy : -0.5254824357E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.1979470725E+03 ( -0.94261E+01/ion) + + kinetic (planewave) : 0.1480800014E+03 ( 0.30850E+01/electron) + V_local (planewave) : -0.1508473103E+03 ( -0.31427E+01/electron) + V_nl (planewave) : -0.3998791358E+01 ( -0.83308E-01/electron) + V_Coul (planewave) : 0.9705713991E+02 ( 0.20220E+01/electron) + V_xc. (planewave) : -0.6795861911E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8491867889E+00 + + orbital energies: + 0.6487410E+00 ( 17.653eV) + 0.5833593E+00 ( 15.874eV) + 0.5826281E+00 ( 15.854eV) + 0.5710654E+00 ( 15.540eV) + 0.5530498E+00 ( 15.049eV) + 0.5334656E+00 ( 14.516eV) + 0.5222191E+00 ( 14.210eV) + 0.5149983E+00 ( 14.014eV) + 0.5028110E+00 ( 13.682eV) + 0.4890186E+00 ( 13.307eV) + 0.4750640E+00 ( 12.927eV) + 0.4745241E+00 ( 12.913eV) + 0.4577074E+00 ( 12.455eV) + 0.4352687E+00 ( 11.844eV) + 0.4310820E+00 ( 11.730eV) + 0.4212504E+00 ( 11.463eV) + 0.4063375E+00 ( 11.057eV) + 0.3932182E+00 ( 10.700eV) + 0.3886366E+00 ( 10.575eV) + 0.3737530E+00 ( 10.170eV) + 0.3625055E+00 ( 9.864eV) + 0.3381377E+00 ( 9.201eV) + 0.3220051E+00 ( 8.762eV) + 0.3164424E+00 ( 8.611eV) + 0.2996037E+00 ( 8.153eV) + 0.2945737E+00 ( 8.016eV) + 0.2926530E+00 ( 7.964eV) + 0.2644635E+00 ( 7.196eV) + 0.2518191E+00 ( 6.852eV) + 0.2304418E+00 ( 6.271eV) + 0.2038523E+00 ( 5.547eV) + 0.1782580E+00 ( 4.851eV) + 0.1768458E+00 ( 4.812eV) + 0.1451955E+00 ( 3.951eV) + 0.1398233E+00 ( 3.805eV) + 0.9168141E-01 ( 2.495eV) + -0.4602249E-01 ( -1.252eV) + -0.9545454E-01 ( -2.597eV) + -0.1425822E+00 ( -3.880eV) + -0.1458900E+00 ( -3.970eV) + -0.1656446E+00 ( -4.507eV) + -0.1710159E+00 ( -4.654eV) + -0.1801302E+00 ( -4.902eV) + -0.2281676E+00 ( -6.209eV) + -0.2592937E+00 ( -7.056eV) + -0.3072305E+00 ( -8.360eV) + -0.3314407E+00 ( -9.019eV) + -0.4274172E+00 ( -11.631eV) + + Total PSPW energy : -0.2087328464E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304738E+01 + main loop : 0.160653E+02 + epilogue : 0.377300E-01 + total : 0.191504E+02 + cputime/step: 0.167347E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118759E+00 0.123707E-02 + dot products : 0.332609E+01 0.346467E-01 + geodesic : 0.304211E+01 0.316886E-01 + ffm_dgemm : 0.520109E+00 0.541780E-02 + fmf_dgemm : 0.227750E+01 0.237239E-01 + m_diagonalize : 0.497158E-01 0.517872E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338657E+00 0.352768E-02 + local pseudopotentials : 0.584126E-03 0.608464E-05 + non-local pseudopotentials : 0.432507E+01 0.450529E-01 + hartree potentials : 0.153162E-01 0.159544E-03 + ion-ion interaction : 0.147531E+01 0.153678E-01 + structure factors : 0.127061E+00 0.132356E-02 + phase factors : 0.669956E-04 0.697871E-06 + masking and packing : 0.437490E+00 0.455719E-02 + queue fft : 0.449724E+01 0.468462E-01 + queue fft (serial) : 0.240089E+01 0.250092E-01 + queue fft (message passing): 0.170342E+01 0.177439E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.471 beta= 95.394 gamma= 90.845 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62587435 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087303493E+03 -0.71333E-05 0.13076E-02 + 20 -0.2087303613E+03 -0.97779E-07 0.32442E-06 + 30 -0.2087303615E+03 -0.34010E-08 0.40688E-08 + 40 -0.2087303615E+03 -0.99570E-09 0.10772E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:08:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087303615E+03 ( -0.99395E+01/ion) + total orbital energy: 0.2228944358E+02 ( 0.46436E+00/electron) + hartree energy : 0.4861559755E+02 ( 0.10128E+01/electron) + exc-corr energy : -0.5254152395E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1978127426E+03 ( -0.94197E+01/ion) + + kinetic (planewave) : 0.1480448853E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1510486446E+03 ( -0.31468E+01/electron) + V_nl (planewave) : -0.3987933202E+01 ( -0.83082E-01/electron) + V_Coul (planewave) : 0.9723119510E+02 ( 0.20256E+01/electron) + V_xc. (planewave) : -0.6795005896E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494413128E+00 + + orbital energies: + 0.6485699E+00 ( 17.649eV) + 0.5826836E+00 ( 15.856eV) + 0.5819190E+00 ( 15.835eV) + 0.5701426E+00 ( 15.514eV) + 0.5525494E+00 ( 15.036eV) + 0.5328056E+00 ( 14.498eV) + 0.5217628E+00 ( 14.198eV) + 0.5145061E+00 ( 14.001eV) + 0.5020672E+00 ( 13.662eV) + 0.4886155E+00 ( 13.296eV) + 0.4748354E+00 ( 12.921eV) + 0.4743355E+00 ( 12.907eV) + 0.4568710E+00 ( 12.432eV) + 0.4349488E+00 ( 11.836eV) + 0.4304243E+00 ( 11.713eV) + 0.4209311E+00 ( 11.454eV) + 0.4055196E+00 ( 11.035eV) + 0.3925673E+00 ( 10.682eV) + 0.3884674E+00 ( 10.571eV) + 0.3732322E+00 ( 10.156eV) + 0.3626489E+00 ( 9.868eV) + 0.3375794E+00 ( 9.186eV) + 0.3217352E+00 ( 8.755eV) + 0.3159003E+00 ( 8.596eV) + 0.2994580E+00 ( 8.149eV) + 0.2943249E+00 ( 8.009eV) + 0.2923997E+00 ( 7.957eV) + 0.2642060E+00 ( 7.189eV) + 0.2514945E+00 ( 6.844eV) + 0.2301157E+00 ( 6.262eV) + 0.2032469E+00 ( 5.531eV) + 0.1779689E+00 ( 4.843eV) + 0.1764058E+00 ( 4.800eV) + 0.1449038E+00 ( 3.943eV) + 0.1390082E+00 ( 3.783eV) + 0.9127201E-01 ( 2.484eV) + -0.4612150E-01 ( -1.255eV) + -0.9619164E-01 ( -2.618eV) + -0.1433780E+00 ( -3.902eV) + -0.1465131E+00 ( -3.987eV) + -0.1656664E+00 ( -4.508eV) + -0.1707740E+00 ( -4.647eV) + -0.1810245E+00 ( -4.926eV) + -0.2287124E+00 ( -6.224eV) + -0.2596654E+00 ( -7.066eV) + -0.3079638E+00 ( -8.380eV) + -0.3318165E+00 ( -9.029eV) + -0.4278734E+00 ( -11.643eV) + + Total PSPW energy : -0.2087303615E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305193E+01 + main loop : 0.129788E+02 + epilogue : 0.377278E-01 + total : 0.160685E+02 + cputime/step: 0.164289E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.977457E-01 0.123729E-02 + dot products : 0.264751E+01 0.335128E-01 + geodesic : 0.243537E+01 0.308275E-01 + ffm_dgemm : 0.415287E+00 0.525679E-02 + fmf_dgemm : 0.183021E+01 0.231672E-01 + m_diagonalize : 0.401211E-01 0.507862E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278746E+00 0.352843E-02 + local pseudopotentials : 0.578880E-03 0.732760E-05 + non-local pseudopotentials : 0.346889E+01 0.439101E-01 + hartree potentials : 0.125053E-01 0.158295E-03 + ion-ion interaction : 0.118108E+01 0.149504E-01 + structure factors : 0.102020E+00 0.129139E-02 + phase factors : 0.672340E-04 0.851064E-06 + masking and packing : 0.362452E+00 0.458800E-02 + queue fft : 0.368742E+01 0.466762E-01 + queue fft (serial) : 0.197257E+01 0.249693E-01 + queue fft (message passing): 0.139360E+01 0.176405E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:08:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:08:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.998 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.093 + alpha= 90.477 beta= 95.407 gamma= 90.843 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62574600 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:08:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087431294E+03 -0.41761E-05 0.60599E-03 + 20 -0.2087431364E+03 -0.54481E-07 0.20461E-06 + 30 -0.2087431365E+03 -0.13020E-08 0.21766E-08 + 40 -0.2087431365E+03 -0.94821E-09 0.40701E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:08:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087431365E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2225929269E+02 ( 0.46374E+00/electron) + hartree energy : 0.4868777765E+02 ( 0.10143E+01/electron) + exc-corr energy : -0.5253989346E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977229097E+03 ( -0.94154E+01/ion) + + kinetic (planewave) : 0.1480567094E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1512250388E+03 ( -0.31505E+01/electron) + V_nl (planewave) : -0.3999781502E+01 ( -0.83329E-01/electron) + V_Coul (planewave) : 0.9737555530E+02 ( 0.20287E+01/electron) + V_xc. (planewave) : -0.6794815164E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8496569808E+00 + + orbital energies: + 0.6485443E+00 ( 17.648eV) + 0.5822286E+00 ( 15.843eV) + 0.5816793E+00 ( 15.828eV) + 0.5695111E+00 ( 15.497eV) + 0.5521713E+00 ( 15.025eV) + 0.5324148E+00 ( 14.488eV) + 0.5213463E+00 ( 14.187eV) + 0.5139875E+00 ( 13.986eV) + 0.5009744E+00 ( 13.632eV) + 0.4883587E+00 ( 13.289eV) + 0.4747513E+00 ( 12.919eV) + 0.4741886E+00 ( 12.903eV) + 0.4561372E+00 ( 12.412eV) + 0.4346033E+00 ( 11.826eV) + 0.4299729E+00 ( 11.700eV) + 0.4202596E+00 ( 11.436eV) + 0.4047213E+00 ( 11.013eV) + 0.3919906E+00 ( 10.667eV) + 0.3884040E+00 ( 10.569eV) + 0.3728518E+00 ( 10.146eV) + 0.3626181E+00 ( 9.867eV) + 0.3370722E+00 ( 9.172eV) + 0.3215720E+00 ( 8.750eV) + 0.3154910E+00 ( 8.585eV) + 0.2993798E+00 ( 8.147eV) + 0.2943642E+00 ( 8.010eV) + 0.2920949E+00 ( 7.948eV) + 0.2638606E+00 ( 7.180eV) + 0.2511961E+00 ( 6.835eV) + 0.2297735E+00 ( 6.253eV) + 0.2030007E+00 ( 5.524eV) + 0.1776376E+00 ( 4.834eV) + 0.1761246E+00 ( 4.793eV) + 0.1446424E+00 ( 3.936eV) + 0.1385760E+00 ( 3.771eV) + 0.9108245E-01 ( 2.478eV) + -0.4612316E-01 ( -1.255eV) + -0.9657509E-01 ( -2.628eV) + -0.1437899E+00 ( -3.913eV) + -0.1468029E+00 ( -3.995eV) + -0.1655566E+00 ( -4.505eV) + -0.1704400E+00 ( -4.638eV) + -0.1814976E+00 ( -4.939eV) + -0.2289955E+00 ( -6.231eV) + -0.2597929E+00 ( -7.069eV) + -0.3083489E+00 ( -8.391eV) + -0.3319429E+00 ( -9.033eV) + -0.4280712E+00 ( -11.649eV) + + Total PSPW energy : -0.2087431365E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304715E+01 + main loop : 0.110192E+02 + epilogue : 0.380151E-01 + total : 0.141044E+02 + cputime/step: 0.155200E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.866816E-01 0.122087E-02 + dot products : 0.215794E+01 0.303936E-01 + geodesic : 0.199937E+01 0.281601E-01 + ffm_dgemm : 0.377135E+00 0.531175E-02 + fmf_dgemm : 0.151081E+01 0.212790E-01 + m_diagonalize : 0.366077E-01 0.515602E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.252925E+00 0.356233E-02 + local pseudopotentials : 0.597000E-03 0.840845E-05 + non-local pseudopotentials : 0.278259E+01 0.391914E-01 + hartree potentials : 0.106914E-01 0.150583E-03 + ion-ion interaction : 0.118078E+01 0.166306E-01 + structure factors : 0.922740E-01 0.129963E-02 + phase factors : 0.619888E-04 0.873082E-06 + masking and packing : 0.318120E+00 0.448057E-02 + queue fft : 0.316284E+01 0.445470E-01 + queue fft (serial) : 0.174812E+01 0.246214E-01 + queue fft (message passing): 0.115090E+01 0.162099E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:08:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:08:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.281 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 10.004 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.987 c= 10.099 + alpha= 90.482 beta= 95.421 gamma= 90.841 + omega= 733.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62561737 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:08:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087428154E+03 -0.37552E-05 0.58322E-03 + 20 -0.2087428217E+03 -0.51967E-07 0.17515E-06 + 30 -0.2087428219E+03 -0.17426E-08 0.22781E-08 + 40 -0.2087428219E+03 -0.75561E-09 0.39963E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:08:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087428219E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2223063185E+02 ( 0.46314E+00/electron) + hartree energy : 0.4874774085E+02 ( 0.10156E+01/electron) + exc-corr energy : -0.5253577419E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1976328555E+03 ( -0.94111E+01/ion) + + kinetic (planewave) : 0.1480389284E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1513646242E+03 ( -0.31534E+01/electron) + V_nl (planewave) : -0.3996237233E+01 ( -0.83255E-01/electron) + V_Coul (planewave) : 0.9749548170E+02 ( 0.20312E+01/electron) + V_xc. (planewave) : -0.6794291684E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8498325266E+00 + + orbital energies: + 0.6484612E+00 ( 17.646eV) + 0.5817457E+00 ( 15.830eV) + 0.5812221E+00 ( 15.816eV) + 0.5689181E+00 ( 15.481eV) + 0.5518268E+00 ( 15.016eV) + 0.5320069E+00 ( 14.477eV) + 0.5210507E+00 ( 14.179eV) + 0.5136726E+00 ( 13.978eV) + 0.5005118E+00 ( 13.620eV) + 0.4880992E+00 ( 13.282eV) + 0.4745996E+00 ( 12.915eV) + 0.4740761E+00 ( 12.900eV) + 0.4555833E+00 ( 12.397eV) + 0.4343876E+00 ( 11.820eV) + 0.4295596E+00 ( 11.689eV) + 0.4199872E+00 ( 11.429eV) + 0.4041921E+00 ( 10.999eV) + 0.3915338E+00 ( 10.654eV) + 0.3882630E+00 ( 10.565eV) + 0.3724089E+00 ( 10.134eV) + 0.3627409E+00 ( 9.871eV) + 0.3366899E+00 ( 9.162eV) + 0.3214083E+00 ( 8.746eV) + 0.3150018E+00 ( 8.572eV) + 0.2993078E+00 ( 8.145eV) + 0.2941891E+00 ( 8.005eV) + 0.2919212E+00 ( 7.944eV) + 0.2636769E+00 ( 7.175eV) + 0.2509892E+00 ( 6.830eV) + 0.2295292E+00 ( 6.246eV) + 0.2025991E+00 ( 5.513eV) + 0.1774542E+00 ( 4.829eV) + 0.1758363E+00 ( 4.785eV) + 0.1443781E+00 ( 3.929eV) + 0.1380404E+00 ( 3.756eV) + 0.9082512E-01 ( 2.471eV) + -0.4616809E-01 ( -1.256eV) + -0.9704829E-01 ( -2.641eV) + -0.1443081E+00 ( -3.927eV) + -0.1471732E+00 ( -4.005eV) + -0.1655866E+00 ( -4.506eV) + -0.1702572E+00 ( -4.633eV) + -0.1820788E+00 ( -4.955eV) + -0.2293449E+00 ( -6.241eV) + -0.2600323E+00 ( -7.076eV) + -0.3088318E+00 ( -8.404eV) + -0.3321813E+00 ( -9.039eV) + -0.4283675E+00 ( -11.657eV) + + Total PSPW energy : -0.2087428219E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304964E+01 + main loop : 0.124275E+02 + epilogue : 0.379472E-01 + total : 0.155151E+02 + cputime/step: 0.163519E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.942867E-01 0.124061E-02 + dot products : 0.252944E+01 0.332821E-01 + geodesic : 0.230280E+01 0.303000E-01 + ffm_dgemm : 0.405212E+00 0.533173E-02 + fmf_dgemm : 0.171740E+01 0.225973E-01 + m_diagonalize : 0.389051E-01 0.511910E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268057E+00 0.352706E-02 + local pseudopotentials : 0.581026E-03 0.764508E-05 + non-local pseudopotentials : 0.325421E+01 0.428186E-01 + hartree potentials : 0.121262E-01 0.159555E-03 + ion-ion interaction : 0.117999E+01 0.155262E-01 + structure factors : 0.100803E+00 0.132636E-02 + phase factors : 0.638962E-04 0.840739E-06 + masking and packing : 0.341655E+00 0.449546E-02 + queue fft : 0.352650E+01 0.464013E-01 + queue fft (serial) : 0.190014E+01 0.250018E-01 + queue fft (message passing): 0.132655E+01 0.174546E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:08:32 2011 <<< +warning: line search wanted E= -208.743921 found E= -208.732846 Flipped sign to alpha=-0.03 -------- Step 44 @@ -49080,43 +51499,7005 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05258393 5.21728135 3.10919430 - 2 Si 14.0000 4.17670778 5.61055047 7.15531264 - 3 Si 14.0000 1.31820787 9.67145953 4.18373699 - 4 Si 14.0000 3.91108383 1.15637228 6.08076996 + 1 Si 14.0000 1.05471786 5.21765762 3.14181510 + 2 Si 14.0000 4.16924304 5.60869169 7.13244363 + 3 Si 14.0000 1.35384837 9.69649100 4.03560830 + 4 Si 14.0000 3.87011253 1.12985831 6.23865042 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.77176713 7.68242848 8.75949281 - 7 Mg 12.0000 4.45752457 3.14540334 1.50501414 - 8 O 8.0000 0.67647693 8.24662521 1.67862480 - 9 O 8.0000 4.55281477 2.58120660 8.58588214 - 10 O 8.0000 3.62079468 6.68849436 3.86884522 - 11 O 8.0000 1.60849702 4.13933746 6.39566172 - 12 O 8.0000 1.74085684 4.49264180 0.22196191 - 13 O 8.0000 3.48843487 6.33519002 10.04254504 - 14 O 8.0000 1.44562359 1.46910958 2.68103279 - 15 O 8.0000 3.78366811 9.35872223 7.58347415 - 16 O 8.0000 4.45458098 10.49342042 3.54616188 - 17 O 8.0000 0.77471072 0.33441139 6.71834506 - 18 O 8.0000 0.06642756 7.30031257 5.58483480 - 19 O 8.0000 5.16286414 3.52751924 4.67967214 - 20 H 1.0000 4.63537395 8.18464523 3.94523797 - 21 H 1.0000 0.59391775 2.64318658 6.31926897 + 6 Mg 12.0000 0.72402698 7.62301109 8.77693938 + 7 Mg 12.0000 4.49993392 3.20333822 1.49731934 + 8 O 8.0000 0.63758530 8.25537638 1.63123043 + 9 O 8.0000 4.58637559 2.57097294 8.64302830 + 10 O 8.0000 3.64386964 6.72934390 3.86456526 + 11 O 8.0000 1.58009126 4.09700542 6.40969346 + 12 O 8.0000 1.71413482 4.52057377 0.28562248 + 13 O 8.0000 3.50982608 6.30577554 9.98863625 + 14 O 8.0000 1.37988083 1.51656429 2.62693473 + 15 O 8.0000 3.84408007 9.30978502 7.64732399 + 16 O 8.0000 4.41502147 10.52545122 3.57922944 + 17 O 8.0000 0.80893943 0.30089809 6.69502928 + 18 O 8.0000 0.04720967 7.28735559 5.52655209 + 19 O 8.0000 5.17675123 3.53899372 4.74770663 + 20 H 1.0000 4.76750862 8.28611004 4.12852199 + 21 H 1.0000 0.45645227 2.54023927 6.14573673 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.634 -0.080 0.297 > - a2=< -0.033 10.984 -0.003 > - a3=< -1.371 -0.077 9.970 > - a= 6.641 b= 10.984 c= 10.064 - alpha= 90.428 beta= 95.261 gamma= 90.861 - omega= 731.0 + a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.998 > + a= 6.642 b= 10.986 c= 10.093 + alpha= 90.477 beta= 95.407 gamma= 90.843 + omega= 733.1 reciprocal lattice vectors in a.u. - b1=< 0.941 0.003 0.129 > + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:08:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996280190359 48.00000000000000 3.7198096407564663E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.082 9.998 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.093 + alpha= 90.477 beta= 95.407 gamma= 90.843 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62574600 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:08:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087431309E+03 -0.32444E-05 0.58281E-03 + 20 -0.2087431364E+03 -0.45108E-07 0.14797E-06 + 30 -0.2087431365E+03 -0.14893E-08 0.18923E-08 + 40 -0.2087431365E+03 -0.88872E-09 0.19082E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:08:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087431365E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2225930902E+02 ( 0.46374E+00/electron) + hartree energy : 0.4868779417E+02 ( 0.10143E+01/electron) + exc-corr energy : -0.5253989526E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977229097E+03 ( -0.94154E+01/ion) + + kinetic (planewave) : 0.1480567171E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1512250643E+03 ( -0.31505E+01/electron) + V_nl (planewave) : -0.3999778472E+01 ( -0.83329E-01/electron) + V_Coul (planewave) : 0.9737558834E+02 ( 0.20287E+01/electron) + V_xc. (planewave) : -0.6794815363E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8496568784E+00 + + orbital energies: + 0.6485457E+00 ( 17.648eV) + 0.5822292E+00 ( 15.843eV) + 0.5816796E+00 ( 15.828eV) + 0.5695117E+00 ( 15.497eV) + 0.5521719E+00 ( 15.025eV) + 0.5324147E+00 ( 14.488eV) + 0.5213469E+00 ( 14.187eV) + 0.5139873E+00 ( 13.986eV) + 0.5009740E+00 ( 13.632eV) + 0.4883593E+00 ( 13.289eV) + 0.4747516E+00 ( 12.919eV) + 0.4741888E+00 ( 12.903eV) + 0.4561372E+00 ( 12.412eV) + 0.4346033E+00 ( 11.826eV) + 0.4299734E+00 ( 11.700eV) + 0.4202591E+00 ( 11.436eV) + 0.4047211E+00 ( 11.013eV) + 0.3919906E+00 ( 10.667eV) + 0.3884042E+00 ( 10.569eV) + 0.3728516E+00 ( 10.146eV) + 0.3626185E+00 ( 9.867eV) + 0.3370717E+00 ( 9.172eV) + 0.3215726E+00 ( 8.751eV) + 0.3154912E+00 ( 8.585eV) + 0.2993798E+00 ( 8.147eV) + 0.2943642E+00 ( 8.010eV) + 0.2920953E+00 ( 7.948eV) + 0.2638600E+00 ( 7.180eV) + 0.2511966E+00 ( 6.835eV) + 0.2297728E+00 ( 6.252eV) + 0.2030011E+00 ( 5.524eV) + 0.1776380E+00 ( 4.834eV) + 0.1761239E+00 ( 4.793eV) + 0.1446427E+00 ( 3.936eV) + 0.1385766E+00 ( 3.771eV) + 0.9108274E-01 ( 2.479eV) + -0.4612182E-01 ( -1.255eV) + -0.9657538E-01 ( -2.628eV) + -0.1437900E+00 ( -3.913eV) + -0.1468025E+00 ( -3.995eV) + -0.1655563E+00 ( -4.505eV) + -0.1704395E+00 ( -4.638eV) + -0.1814979E+00 ( -4.939eV) + -0.2289948E+00 ( -6.231eV) + -0.2597933E+00 ( -7.069eV) + -0.3083493E+00 ( -8.391eV) + -0.3319427E+00 ( -9.033eV) + -0.4280709E+00 ( -11.648eV) + + Total PSPW energy : -0.2087431365E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00298 0.00538 -0.00493 ) + 2 Si ( -0.00298 -0.00538 0.00493 ) + 3 Si ( -0.01024 0.00146 0.03084 ) + 4 Si ( 0.01024 -0.00146 -0.03084 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02321 0.01997 0.00560 ) + 7 Mg ( -0.02321 -0.01997 -0.00560 ) + 8 O ( -0.00935 0.00035 -0.00518 ) + 9 O ( 0.00935 -0.00035 0.00518 ) + 10 O ( -0.01695 -0.01738 0.02750 ) + 11 O ( 0.01695 0.01738 -0.02750 ) + 12 O ( 0.00337 -0.00468 0.02518 ) + 13 O ( -0.00337 0.00468 -0.02518 ) + 14 O ( 0.00688 -0.00844 -0.00524 ) + 15 O ( -0.00688 0.00844 0.00524 ) + 16 O ( 0.00334 -0.00507 -0.01673 ) + 17 O ( -0.00334 0.00507 0.01673 ) + 18 O ( 0.00963 0.01877 0.02770 ) + 19 O ( -0.00963 -0.01877 -0.02770 ) + 20 H ( -0.00533 -0.00432 -0.02466 ) + 21 H ( 0.00533 0.00432 0.02466 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.114429E+00 + |F|/nion = 0.544902E-02 + max|Fatom|= 0.366852E-01 ( 1.886eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00299 0.01583 -0.07636 ) + ( 0.01616 0.01022 -0.05295 ) + ( -0.09764 -0.04785 0.08436 ) + =================================================== + |S| = 0.16793E+00 + pressure = 0.325E-01 au + = 0.957E+01 Mbar + = 0.957E+03 GPa + = 0.944E+07 atm + + + dE/da = -0.00136 + dE/db = 0.01020 + dE/dc = 0.09443 + dE/dalpha = 0.53491 + dE/dbeta = 0.64874 + dE/dgamma = -0.10125 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305896E+01 + main loop : 0.169414E+02 + epilogue : 0.369051E-01 + total : 0.200373E+02 + cputime/step: 0.225885E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.119658E+00 0.159544E-02 + dot products : 0.283256E+01 0.377675E-01 + geodesic : 0.206861E+01 0.275815E-01 + ffm_dgemm : 0.400302E+00 0.533737E-02 + fmf_dgemm : 0.163107E+01 0.217476E-01 + m_diagonalize : 0.383058E-01 0.510743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265045E+00 0.353394E-02 + local pseudopotentials : 0.459194E-02 0.612259E-04 + non-local pseudopotentials : 0.375719E+01 0.500958E-01 + hartree potentials : 0.117254E-01 0.156339E-03 + ion-ion interaction : 0.212851E+01 0.283801E-01 + structure factors : 0.118198E+00 0.157597E-02 + phase factors : 0.541210E-04 0.721614E-06 + masking and packing : 0.365703E+00 0.487604E-02 + queue fft : 0.350703E+01 0.467604E-01 + queue fft (serial) : 0.186531E+01 0.248708E-01 + queue fft (message passing): 0.132958E+01 0.177277E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:08:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 44 -208.74313651 -1.0D-03 0.32234 0.13250 0.00037 0.00279 3637.2 + ok + + Limiting step in negative mode 1 eval=-8.1D-01 grad= 8.3D-02 step=-9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:08:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99951832834731 48.00000000000001 4.8167165269319412E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.080 0.303 > + a2=< -0.034 10.980 0.000 > + a3=< -1.368 -0.073 9.917 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.029 0.000 0.630 > + lattice: a= 6.642 b= 10.980 c= 10.011 + alpha= 90.394 beta= 95.238 gamma= 90.864 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62754165 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:08:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087196156E+03 -0.64948E-03 0.10689E+00 + 20 -0.2087207519E+03 -0.10169E-04 0.32686E-04 + 30 -0.2087207743E+03 -0.32247E-06 0.40927E-06 + 40 -0.2087207751E+03 -0.99502E-08 0.21191E-07 + 50 -0.2087207751E+03 -0.84304E-09 0.37568E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087207751E+03 ( -0.99391E+01/ion) + total orbital energy: 0.2267728840E+02 ( 0.47244E+00/electron) + hartree energy : 0.4818538714E+02 ( 0.10039E+01/electron) + exc-corr energy : -0.5260575278E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.1986400974E+03 ( -0.94591E+01/ion) + + kinetic (planewave) : 0.1483440035E+03 ( 0.30905E+01/electron) + V_local (planewave) : -0.1499486835E+03 ( -0.31239E+01/electron) + V_nl (planewave) : -0.4055632019E+01 ( -0.84492E-01/electron) + V_Coul (planewave) : 0.9637077428E+02 ( 0.20077E+01/electron) + V_xc. (planewave) : -0.6803317380E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8471304005E+00 + + orbital energies: + 0.6515909E+00 ( 17.731eV) + 0.5888014E+00 ( 16.022eV) + 0.5881582E+00 ( 16.005eV) + 0.5767711E+00 ( 15.695eV) + 0.5567137E+00 ( 15.149eV) + 0.5404300E+00 ( 14.706eV) + 0.5277987E+00 ( 14.362eV) + 0.5203049E+00 ( 14.158eV) + 0.5093595E+00 ( 13.860eV) + 0.4932299E+00 ( 13.422eV) + 0.4766820E+00 ( 12.971eV) + 0.4757221E+00 ( 12.945eV) + 0.4646630E+00 ( 12.644eV) + 0.4374498E+00 ( 11.904eV) + 0.4373437E+00 ( 11.901eV) + 0.4248001E+00 ( 11.559eV) + 0.4131795E+00 ( 11.243eV) + 0.3995500E+00 ( 10.872eV) + 0.3905002E+00 ( 10.626eV) + 0.3781955E+00 ( 10.291eV) + 0.3623005E+00 ( 9.859eV) + 0.3433491E+00 ( 9.343eV) + 0.3249220E+00 ( 8.842eV) + 0.3211774E+00 ( 8.740eV) + 0.3003862E+00 ( 8.174eV) + 0.2961564E+00 ( 8.059eV) + 0.2946527E+00 ( 8.018eV) + 0.2661404E+00 ( 7.242eV) + 0.2544602E+00 ( 6.924eV) + 0.2327765E+00 ( 6.334eV) + 0.2072691E+00 ( 5.640eV) + 0.1811132E+00 ( 4.928eV) + 0.1796827E+00 ( 4.889eV) + 0.1464094E+00 ( 3.984eV) + 0.1442271E+00 ( 3.925eV) + 0.9342423E-01 ( 2.542eV) + -0.4358827E-01 ( -1.186eV) + -0.8953295E-01 ( -2.436eV) + -0.1359306E+00 ( -3.699eV) + -0.1413700E+00 ( -3.847eV) + -0.1658712E+00 ( -4.514eV) + -0.1718785E+00 ( -4.677eV) + -0.1748944E+00 ( -4.759eV) + -0.2231610E+00 ( -6.073eV) + -0.2563363E+00 ( -6.975eV) + -0.3030187E+00 ( -8.246eV) + -0.3299918E+00 ( -8.980eV) + -0.4254733E+00 ( -11.578eV) + + Total PSPW energy : -0.2087207751E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305702E+01 + main loop : 0.171611E+02 + epilogue : 0.371001E-01 + total : 0.202552E+02 + cputime/step: 0.163439E+00 ( 105 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.130588E+00 0.124370E-02 + dot products : 0.356389E+01 0.339418E-01 + geodesic : 0.336095E+01 0.320091E-01 + ffm_dgemm : 0.573020E+00 0.545733E-02 + fmf_dgemm : 0.242034E+01 0.230509E-01 + m_diagonalize : 0.548482E-01 0.522364E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.370014E+00 0.352394E-02 + local pseudopotentials : 0.602961E-03 0.574248E-05 + non-local pseudopotentials : 0.446187E+01 0.424940E-01 + hartree potentials : 0.177293E-01 0.168850E-03 + ion-ion interaction : 0.147516E+01 0.140491E-01 + structure factors : 0.130464E+00 0.124251E-02 + phase factors : 0.600815E-04 0.572205E-06 + masking and packing : 0.472442E+00 0.449945E-02 + queue fft : 0.489788E+01 0.466465E-01 + queue fft (serial) : 0.260817E+01 0.248397E-01 + queue fft (message passing): 0.186067E+01 0.177207E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:13 2011 <<< + Line search: + step= 0.90 grad=-2.9D-02 hess= 6.0D-02 energy= -208.720775 mode=bracket + new step= 0.24 predicted energy= -208.746644 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.288 > + a2=< -0.033 10.985 -0.005 > + a3=< -1.376 -0.079 9.976 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.626 > + lattice: a= 6.642 b= 10.985 c= 10.071 + alpha= 90.454 beta= 95.362 gamma= 90.849 + omega= 731.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62623546 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087298461E+03 -0.37478E-03 0.56851E-01 + 20 -0.2087304935E+03 -0.57208E-05 0.18220E-04 + 30 -0.2087305065E+03 -0.19624E-06 0.24852E-06 + 40 -0.2087305070E+03 -0.64805E-08 0.12998E-07 + 50 -0.2087305070E+03 -0.81616E-09 0.22658E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087305070E+03 ( -0.99395E+01/ion) + total orbital energy: 0.2237223728E+02 ( 0.46609E+00/electron) + hartree energy : 0.4854375720E+02 ( 0.10113E+01/electron) + exc-corr energy : -0.5255587492E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.1979718614E+03 ( -0.94272E+01/ion) + + kinetic (planewave) : 0.1481130550E+03 ( 0.30857E+01/electron) + V_local (planewave) : -0.1508546362E+03 ( -0.31428E+01/electron) + V_nl (planewave) : -0.4004946612E+01 ( -0.83436E-01/electron) + V_Coul (planewave) : 0.9708751440E+02 ( 0.20227E+01/electron) + V_xc. (planewave) : -0.6796874927E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8489516182E+00 + + orbital energies: + 0.6492843E+00 ( 17.668eV) + 0.5837844E+00 ( 15.886eV) + 0.5833936E+00 ( 15.875eV) + 0.5714725E+00 ( 15.551eV) + 0.5534007E+00 ( 15.059eV) + 0.5344478E+00 ( 14.543eV) + 0.5232065E+00 ( 14.237eV) + 0.5159496E+00 ( 14.040eV) + 0.5035479E+00 ( 13.702eV) + 0.4895389E+00 ( 13.321eV) + 0.4754357E+00 ( 12.937eV) + 0.4747665E+00 ( 12.919eV) + 0.4585033E+00 ( 12.477eV) + 0.4354409E+00 ( 11.849eV) + 0.4319305E+00 ( 11.754eV) + 0.4216740E+00 ( 11.474eV) + 0.4070274E+00 ( 11.076eV) + 0.3941882E+00 ( 10.726eV) + 0.3888943E+00 ( 10.582eV) + 0.3743079E+00 ( 10.186eV) + 0.3624294E+00 ( 9.862eV) + 0.3387071E+00 ( 9.217eV) + 0.3224901E+00 ( 8.775eV) + 0.3169916E+00 ( 8.626eV) + 0.2996783E+00 ( 8.155eV) + 0.2948164E+00 ( 8.022eV) + 0.2929654E+00 ( 7.972eV) + 0.2645809E+00 ( 7.200eV) + 0.2520541E+00 ( 6.859eV) + 0.2307057E+00 ( 6.278eV) + 0.2040850E+00 ( 5.553eV) + 0.1786381E+00 ( 4.861eV) + 0.1769207E+00 ( 4.814eV) + 0.1451647E+00 ( 3.950eV) + 0.1399971E+00 ( 3.810eV) + 0.9164361E-01 ( 2.494eV) + -0.4547595E-01 ( -1.237eV) + -0.9475650E-01 ( -2.578eV) + -0.1417076E+00 ( -3.856eV) + -0.1455586E+00 ( -3.961eV) + -0.1655035E+00 ( -4.504eV) + -0.1712077E+00 ( -4.659eV) + -0.1795411E+00 ( -4.886eV) + -0.2274076E+00 ( -6.188eV) + -0.2588953E+00 ( -7.045eV) + -0.3069794E+00 ( -8.353eV) + -0.3314854E+00 ( -9.020eV) + -0.4274262E+00 ( -11.631eV) + + Total PSPW energy : -0.2087305070E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304543E+01 + main loop : 0.163875E+02 + epilogue : 0.374920E-01 + total : 0.194704E+02 + cputime/step: 0.154599E+00 ( 106 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.132775E+00 0.125260E-02 + dot products : 0.329864E+01 0.311192E-01 + geodesic : 0.317004E+01 0.299060E-01 + ffm_dgemm : 0.560638E+00 0.528904E-02 + fmf_dgemm : 0.228251E+01 0.215331E-01 + m_diagonalize : 0.537965E-01 0.507514E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.374624E+00 0.353418E-02 + local pseudopotentials : 0.581026E-03 0.548138E-05 + non-local pseudopotentials : 0.406715E+01 0.383694E-01 + hartree potentials : 0.163667E-01 0.154403E-03 + ion-ion interaction : 0.147557E+01 0.139205E-01 + structure factors : 0.126889E+00 0.119707E-02 + phase factors : 0.619888E-04 0.584800E-06 + masking and packing : 0.499809E+00 0.471517E-02 + queue fft : 0.485507E+01 0.458026E-01 + queue fft (serial) : 0.264771E+01 0.249784E-01 + queue fft (message passing): 0.180910E+01 0.170670E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.471 beta= 95.396 gamma= 90.844 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62586879 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087302479E+03 -0.29131E-04 0.43538E-02 + 20 -0.2087302976E+03 -0.42456E-06 0.13659E-05 + 30 -0.2087302986E+03 -0.14230E-07 0.19068E-07 + 40 -0.2087302986E+03 -0.97593E-09 0.84126E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087302986E+03 ( -0.99395E+01/ion) + total orbital energy: 0.2228857404E+02 ( 0.46435E+00/electron) + hartree energy : 0.4864235294E+02 ( 0.10134E+01/electron) + exc-corr energy : -0.5254196407E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977852897E+03 ( -0.94183E+01/ion) + + kinetic (planewave) : 0.1480477931E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1511039986E+03 ( -0.31480E+01/electron) + V_nl (planewave) : -0.3989192308E+01 ( -0.83108E-01/electron) + V_Coul (planewave) : 0.9728470587E+02 ( 0.20268E+01/electron) + V_xc. (planewave) : -0.6795073402E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494501433E+00 + + orbital energies: + 0.6486852E+00 ( 17.652eV) + 0.5826152E+00 ( 15.854eV) + 0.5819541E+00 ( 15.836eV) + 0.5700321E+00 ( 15.511eV) + 0.5525184E+00 ( 15.035eV) + 0.5328704E+00 ( 14.500eV) + 0.5218197E+00 ( 14.200eV) + 0.5145379E+00 ( 14.001eV) + 0.5020688E+00 ( 13.662eV) + 0.4886348E+00 ( 13.297eV) + 0.4748872E+00 ( 12.922eV) + 0.4743459E+00 ( 12.908eV) + 0.4568684E+00 ( 12.432eV) + 0.4349077E+00 ( 11.835eV) + 0.4304561E+00 ( 11.713eV) + 0.4209401E+00 ( 11.454eV) + 0.4054892E+00 ( 11.034eV) + 0.3926232E+00 ( 10.684eV) + 0.3884916E+00 ( 10.571eV) + 0.3732488E+00 ( 10.157eV) + 0.3626809E+00 ( 9.869eV) + 0.3375557E+00 ( 9.185eV) + 0.3217836E+00 ( 8.756eV) + 0.3158917E+00 ( 8.596eV) + 0.2994209E+00 ( 8.148eV) + 0.2943380E+00 ( 8.009eV) + 0.2924037E+00 ( 7.957eV) + 0.2641745E+00 ( 7.189eV) + 0.2514590E+00 ( 6.843eV) + 0.2301089E+00 ( 6.262eV) + 0.2031619E+00 ( 5.528eV) + 0.1779824E+00 ( 4.843eV) + 0.1763213E+00 ( 4.798eV) + 0.1448347E+00 ( 3.941eV) + 0.1388512E+00 ( 3.778eV) + 0.9117225E-01 ( 2.481eV) + -0.4599903E-01 ( -1.252eV) + -0.9619335E-01 ( -2.618eV) + -0.1433513E+00 ( -3.901eV) + -0.1465816E+00 ( -3.989eV) + -0.1656172E+00 ( -4.507eV) + -0.1707461E+00 ( -4.646eV) + -0.1810960E+00 ( -4.928eV) + -0.2286520E+00 ( -6.222eV) + -0.2596449E+00 ( -7.065eV) + -0.3080751E+00 ( -8.383eV) + -0.3319126E+00 ( -9.032eV) + -0.4279792E+00 ( -11.646eV) + + Total PSPW energy : -0.2087302986E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304756E+01 + main loop : 0.143576E+02 + epilogue : 0.372040E-01 + total : 0.174424E+02 + cputime/step: 0.165030E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106976E+00 0.122961E-02 + dot products : 0.301317E+01 0.346342E-01 + geodesic : 0.274007E+01 0.314951E-01 + ffm_dgemm : 0.468241E+00 0.538208E-02 + fmf_dgemm : 0.206517E+01 0.237376E-01 + m_diagonalize : 0.445123E-01 0.511635E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.306615E+00 0.352431E-02 + local pseudopotentials : 0.587940E-03 0.675793E-05 + non-local pseudopotentials : 0.390216E+01 0.448524E-01 + hartree potentials : 0.136826E-01 0.157271E-03 + ion-ion interaction : 0.117976E+01 0.135605E-01 + structure factors : 0.109047E+00 0.125341E-02 + phase factors : 0.720024E-04 0.827614E-06 + masking and packing : 0.396704E+00 0.455982E-02 + queue fft : 0.406439E+01 0.467172E-01 + queue fft (serial) : 0.217195E+01 0.249649E-01 + queue fft (message passing): 0.154078E+01 0.177101E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.281 > + a2=< -0.032 10.987 -0.007 > + a3=< -1.380 -0.082 10.004 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.624 > + lattice: a= 6.642 b= 10.987 c= 10.099 + alpha= 90.482 beta= 95.419 gamma= 90.842 + omega= 733.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62562293 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087429331E+03 -0.13978E-04 0.19642E-02 + 20 -0.2087429570E+03 -0.20324E-06 0.67570E-06 + 30 -0.2087429575E+03 -0.63720E-08 0.90986E-08 + 40 -0.2087429575E+03 -0.97188E-09 0.30557E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087429575E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2223149155E+02 ( 0.46316E+00/electron) + hartree energy : 0.4872092277E+02 ( 0.10150E+01/electron) + exc-corr energy : -0.5253533798E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1976604361E+03 ( -0.94124E+01/ion) + + kinetic (planewave) : 0.1480360895E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1513091421E+03 ( -0.31523E+01/electron) + V_nl (planewave) : -0.3995053546E+01 ( -0.83230E-01/electron) + V_Coul (planewave) : 0.9744184553E+02 ( 0.20300E+01/electron) + V_xc. (planewave) : -0.6794224782E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8498238394E+00 + + orbital energies: + 0.6483458E+00 ( 17.643eV) + 0.5818146E+00 ( 15.832eV) + 0.5811865E+00 ( 15.815eV) + 0.5690299E+00 ( 15.484eV) + 0.5518562E+00 ( 15.017eV) + 0.5319421E+00 ( 14.475eV) + 0.5209947E+00 ( 14.177eV) + 0.5136389E+00 ( 13.977eV) + 0.5005123E+00 ( 13.620eV) + 0.4880823E+00 ( 13.282eV) + 0.4745463E+00 ( 12.913eV) + 0.4740607E+00 ( 12.900eV) + 0.4555848E+00 ( 12.397eV) + 0.4344309E+00 ( 11.822eV) + 0.4295280E+00 ( 11.688eV) + 0.4199751E+00 ( 11.428eV) + 0.4042203E+00 ( 10.999eV) + 0.3914775E+00 ( 10.653eV) + 0.3882394E+00 ( 10.565eV) + 0.3723937E+00 ( 10.133eV) + 0.3627071E+00 ( 9.870eV) + 0.3367126E+00 ( 9.162eV) + 0.3213584E+00 ( 8.745eV) + 0.3150100E+00 ( 8.572eV) + 0.2993421E+00 ( 8.146eV) + 0.2941780E+00 ( 8.005eV) + 0.2919184E+00 ( 7.944eV) + 0.2637084E+00 ( 7.176eV) + 0.2510248E+00 ( 6.831eV) + 0.2295334E+00 ( 6.246eV) + 0.2026835E+00 ( 5.515eV) + 0.1774410E+00 ( 4.828eV) + 0.1759215E+00 ( 4.787eV) + 0.1444472E+00 ( 3.931eV) + 0.1381982E+00 ( 3.761eV) + 0.9092552E-01 ( 2.474eV) + -0.4628957E-01 ( -1.260eV) + -0.9704584E-01 ( -2.641eV) + -0.1443348E+00 ( -3.928eV) + -0.1471056E+00 ( -4.003eV) + -0.1656348E+00 ( -4.507eV) + -0.1702845E+00 ( -4.634eV) + -0.1820080E+00 ( -4.953eV) + -0.2294041E+00 ( -6.242eV) + -0.2600521E+00 ( -7.076eV) + -0.3087200E+00 ( -8.401eV) + -0.3320843E+00 ( -9.037eV) + -0.4282611E+00 ( -11.654eV) + + Total PSPW energy : -0.2087429575E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304562E+01 + main loop : 0.140130E+02 + epilogue : 0.374670E-01 + total : 0.170961E+02 + cputime/step: 0.168831E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103382E+00 0.124556E-02 + dot products : 0.308412E+01 0.371581E-01 + geodesic : 0.257415E+01 0.310139E-01 + ffm_dgemm : 0.453931E+00 0.546904E-02 + fmf_dgemm : 0.191592E+01 0.230834E-01 + m_diagonalize : 0.424917E-01 0.511948E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292483E+00 0.352389E-02 + local pseudopotentials : 0.593185E-03 0.714681E-05 + non-local pseudopotentials : 0.385978E+01 0.465033E-01 + hartree potentials : 0.136836E-01 0.164862E-03 + ion-ion interaction : 0.117953E+01 0.142112E-01 + structure factors : 0.108388E+00 0.130588E-02 + phase factors : 0.650883E-04 0.784196E-06 + masking and packing : 0.390410E+00 0.470373E-02 + queue fft : 0.396865E+01 0.478150E-01 + queue fft (serial) : 0.208666E+01 0.251404E-01 + queue fft (message passing): 0.153931E+01 0.185459E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987354204713 48.00000000000000 1.2645795286658768E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.471 beta= 95.396 gamma= 90.844 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62586879 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087303908E+03 -0.11273E-04 0.17805E-02 + 20 -0.2087304102E+03 -0.16414E-06 0.54444E-06 + 30 -0.2087304105E+03 -0.46381E-08 0.66692E-08 + 40 -0.2087304105E+03 -0.92734E-09 0.18306E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087304105E+03 ( -0.99395E+01/ion) + total orbital energy: 0.2228814233E+02 ( 0.46434E+00/electron) + hartree energy : 0.4863325407E+02 ( 0.10132E+01/electron) + exc-corr energy : -0.5254199816E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977940243E+03 ( -0.94188E+01/ion) + + kinetic (planewave) : 0.1480476406E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1510866308E+03 ( -0.31476E+01/electron) + V_nl (planewave) : -0.3988651936E+01 ( -0.83097E-01/electron) + V_Coul (planewave) : 0.9726650814E+02 ( 0.20264E+01/electron) + V_xc. (planewave) : -0.6795072368E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494529042E+00 + + orbital energies: + 0.6486482E+00 ( 17.651eV) + 0.5825708E+00 ( 15.853eV) + 0.5818920E+00 ( 15.834eV) + 0.5699319E+00 ( 15.509eV) + 0.5525831E+00 ( 15.037eV) + 0.5327941E+00 ( 14.498eV) + 0.5217665E+00 ( 14.198eV) + 0.5144574E+00 ( 13.999eV) + 0.5020536E+00 ( 13.662eV) + 0.4886650E+00 ( 13.297eV) + 0.4748693E+00 ( 12.922eV) + 0.4743513E+00 ( 12.908eV) + 0.4569098E+00 ( 12.433eV) + 0.4349486E+00 ( 11.836eV) + 0.4304466E+00 ( 11.713eV) + 0.4209092E+00 ( 11.454eV) + 0.4054711E+00 ( 11.034eV) + 0.3926500E+00 ( 10.685eV) + 0.3884617E+00 ( 10.571eV) + 0.3732344E+00 ( 10.156eV) + 0.3627172E+00 ( 9.870eV) + 0.3375404E+00 ( 9.185eV) + 0.3218811E+00 ( 8.759eV) + 0.3158934E+00 ( 8.596eV) + 0.2994305E+00 ( 8.148eV) + 0.2943467E+00 ( 8.010eV) + 0.2924069E+00 ( 7.957eV) + 0.2641398E+00 ( 7.188eV) + 0.2514781E+00 ( 6.843eV) + 0.2300712E+00 ( 6.261eV) + 0.2032119E+00 ( 5.530eV) + 0.1780363E+00 ( 4.845eV) + 0.1762736E+00 ( 4.797eV) + 0.1448651E+00 ( 3.942eV) + 0.1388827E+00 ( 3.779eV) + 0.9117794E-01 ( 2.481eV) + -0.4607737E-01 ( -1.254eV) + -0.9623783E-01 ( -2.619eV) + -0.1434164E+00 ( -3.903eV) + -0.1465763E+00 ( -3.989eV) + -0.1656025E+00 ( -4.506eV) + -0.1707161E+00 ( -4.645eV) + -0.1810430E+00 ( -4.926eV) + -0.2286324E+00 ( -6.221eV) + -0.2596618E+00 ( -7.066eV) + -0.3081176E+00 ( -8.384eV) + -0.3318590E+00 ( -9.030eV) + -0.4279561E+00 ( -11.645eV) + + Total PSPW energy : -0.2087304105E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306135E+01 + main loop : 0.142893E+02 + epilogue : 0.371509E-01 + total : 0.173878E+02 + cputime/step: 0.176411E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.101410E+00 0.125198E-02 + dot products : 0.328882E+01 0.406028E-01 + geodesic : 0.245598E+01 0.303208E-01 + ffm_dgemm : 0.450596E+00 0.556292E-02 + fmf_dgemm : 0.195861E+01 0.241804E-01 + m_diagonalize : 0.413926E-01 0.511019E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285405E+00 0.352352E-02 + local pseudopotentials : 0.619173E-03 0.764411E-05 + non-local pseudopotentials : 0.427012E+01 0.527175E-01 + hartree potentials : 0.131865E-01 0.162796E-03 + ion-ion interaction : 0.117969E+01 0.145641E-01 + structure factors : 0.111319E+00 0.137431E-02 + phase factors : 0.767708E-04 0.947787E-06 + masking and packing : 0.392941E+00 0.485113E-02 + queue fft : 0.394526E+01 0.487069E-01 + queue fft (serial) : 0.204270E+01 0.252185E-01 + queue fft (message passing): 0.155095E+01 0.191475E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:24 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.471 beta= 95.396 gamma= 90.844 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62586879 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087306217E+03 -0.43117E-06 0.10794E-03 + 20 -0.2087306225E+03 -0.94494E-08 0.27225E-07 + 30 -0.2087306225E+03 -0.79508E-09 0.70875E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087306225E+03 ( -0.99396E+01/ion) + total orbital energy: 0.2228725743E+02 ( 0.46432E+00/electron) + hartree energy : 0.4861508761E+02 ( 0.10128E+01/electron) + exc-corr energy : -0.5254206261E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1978114289E+03 ( -0.94196E+01/ion) + + kinetic (planewave) : 0.1480473607E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1510519661E+03 ( -0.31469E+01/electron) + V_nl (planewave) : -0.3987613170E+01 ( -0.83075E-01/electron) + V_Coul (planewave) : 0.9723017522E+02 ( 0.20256E+01/electron) + V_xc. (planewave) : -0.6795069923E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494585967E+00 + + orbital energies: + 0.6485724E+00 ( 17.649eV) + 0.5824810E+00 ( 15.850eV) + 0.5817691E+00 ( 15.831eV) + 0.5697292E+00 ( 15.503eV) + 0.5527119E+00 ( 15.040eV) + 0.5326433E+00 ( 14.494eV) + 0.5216593E+00 ( 14.195eV) + 0.5142965E+00 ( 13.995eV) + 0.5020244E+00 ( 13.661eV) + 0.4887258E+00 ( 13.299eV) + 0.4748325E+00 ( 12.921eV) + 0.4743621E+00 ( 12.908eV) + 0.4569929E+00 ( 12.436eV) + 0.4350333E+00 ( 11.838eV) + 0.4304278E+00 ( 11.713eV) + 0.4208460E+00 ( 11.452eV) + 0.4054344E+00 ( 11.033eV) + 0.3927031E+00 ( 10.686eV) + 0.3884010E+00 ( 10.569eV) + 0.3732059E+00 ( 10.156eV) + 0.3627895E+00 ( 9.872eV) + 0.3375109E+00 ( 9.184eV) + 0.3220753E+00 ( 8.764eV) + 0.3158968E+00 ( 8.596eV) + 0.2994492E+00 ( 8.148eV) + 0.2943640E+00 ( 8.010eV) + 0.2924130E+00 ( 7.957eV) + 0.2640708E+00 ( 7.186eV) + 0.2515153E+00 ( 6.844eV) + 0.2299963E+00 ( 6.259eV) + 0.2033116E+00 ( 5.532eV) + 0.1781438E+00 ( 4.848eV) + 0.1761787E+00 ( 4.794eV) + 0.1449255E+00 ( 3.944eV) + 0.1389449E+00 ( 3.781eV) + 0.9118872E-01 ( 2.481eV) + -0.4623584E-01 ( -1.258eV) + -0.9632627E-01 ( -2.621eV) + -0.1435466E+00 ( -3.906eV) + -0.1465661E+00 ( -3.988eV) + -0.1655731E+00 ( -4.506eV) + -0.1706564E+00 ( -4.644eV) + -0.1809371E+00 ( -4.924eV) + -0.2285954E+00 ( -6.220eV) + -0.2596952E+00 ( -7.067eV) + -0.3082023E+00 ( -8.387eV) + -0.3317525E+00 ( -9.028eV) + -0.4279104E+00 ( -11.644eV) + + Total PSPW energy : -0.2087306225E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224077E+00 + main loop : 0.104105E+02 + epilogue : 0.372322E-01 + total : 0.106718E+02 + cputime/step: 0.173508E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.751476E-01 0.125246E-02 + dot products : 0.225878E+01 0.376463E-01 + geodesic : 0.193427E+01 0.322379E-01 + ffm_dgemm : 0.344746E+00 0.574576E-02 + fmf_dgemm : 0.147937E+01 0.246562E-01 + m_diagonalize : 0.316701E-01 0.527835E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211523E+00 0.352539E-02 + local pseudopotentials : 0.606060E-03 0.101010E-04 + non-local pseudopotentials : 0.287640E+01 0.479400E-01 + hartree potentials : 0.974393E-02 0.162399E-03 + ion-ion interaction : 0.886988E+00 0.147831E-01 + structure factors : 0.798106E-01 0.133018E-02 + phase factors : 0.679493E-04 0.113249E-05 + masking and packing : 0.289988E+00 0.483314E-02 + queue fft : 0.289081E+01 0.481801E-01 + queue fft (serial) : 0.151023E+01 0.251705E-01 + queue fft (message passing): 0.112462E+01 0.187436E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:35 2011 <<< +warning: line search wanted E= -208.746644 found E= -208.730507 Giving up search, set alpha= 0.03 + + -------- + Step 45 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05512048 5.21790074 3.14078731 + 2 Si 14.0000 4.16914910 5.60848512 7.13164377 + 3 Si 14.0000 1.35326106 9.69575350 4.03746902 + 4 Si 14.0000 3.87100852 1.13063236 6.23496206 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72464963 7.62350631 8.77439212 + 7 Mg 12.0000 4.49961995 3.20287954 1.49803897 + 8 O 8.0000 0.63885714 8.25497273 1.63146128 + 9 O 8.0000 4.58541244 2.57141312 8.64096981 + 10 O 8.0000 3.64378771 6.72846267 3.86368621 + 11 O 8.0000 1.58048187 4.09792319 6.40874488 + 12 O 8.0000 1.71345515 4.51990536 0.28507475 + 13 O 8.0000 3.51081443 6.30648049 9.98735634 + 14 O 8.0000 1.38117762 1.51498086 2.62746861 + 15 O 8.0000 3.84309196 9.31140500 7.64496248 + 16 O 8.0000 4.41651736 10.52384362 3.57730722 + 17 O 8.0000 0.80775222 0.30254224 6.69512387 + 18 O 8.0000 0.04686174 7.28760000 5.52678056 + 19 O 8.0000 5.17740784 3.53878586 4.74565052 + 20 H 1.0000 4.76558589 8.28506123 4.12517665 + 21 H 1.0000 0.45868369 2.54132463 6.14725444 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.081 9.996 > + a= 6.642 b= 10.986 c= 10.091 + alpha= 90.474 beta= 95.402 gamma= 90.844 + omega= 732.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.283 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.379 -0.081 9.996 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.091 + alpha= 90.474 beta= 95.402 gamma= 90.844 + omega= 732.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62580743 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087420629E+03 -0.13969E-05 0.23007E-03 + 20 -0.2087420655E+03 -0.24429E-07 0.10454E-06 + 30 -0.2087420655E+03 -0.59578E-09 0.14485E-08 + 40 -0.2087420655E+03 -0.42779E-09 0.24684E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087420655E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2227333334E+02 ( 0.46403E+00/electron) + hartree energy : 0.4867014608E+02 ( 0.10140E+01/electron) + exc-corr energy : -0.5254195925E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977541114E+03 ( -0.94169E+01/ion) + + kinetic (planewave) : 0.1480635568E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1511801254E+03 ( -0.31496E+01/electron) + V_nl (planewave) : -0.3999572276E+01 ( -0.83324E-01/electron) + V_Coul (planewave) : 0.9734029215E+02 ( 0.20279E+01/electron) + V_xc. (planewave) : -0.6795081793E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8495691052E+00 + + orbital energies: + 0.6486508E+00 ( 17.651eV) + 0.5824323E+00 ( 15.849eV) + 0.5819110E+00 ( 15.835eV) + 0.5697493E+00 ( 15.504eV) + 0.5523846E+00 ( 15.031eV) + 0.5326362E+00 ( 14.494eV) + 0.5215407E+00 ( 14.192eV) + 0.5141800E+00 ( 13.992eV) + 0.5011883E+00 ( 13.638eV) + 0.4885546E+00 ( 13.294eV) + 0.4748711E+00 ( 12.922eV) + 0.4743288E+00 ( 12.907eV) + 0.4564298E+00 ( 12.420eV) + 0.4346877E+00 ( 11.829eV) + 0.4302142E+00 ( 11.707eV) + 0.4204979E+00 ( 11.442eV) + 0.4050261E+00 ( 11.021eV) + 0.3922344E+00 ( 10.673eV) + 0.3884231E+00 ( 10.570eV) + 0.3730220E+00 ( 10.151eV) + 0.3625653E+00 ( 9.866eV) + 0.3372850E+00 ( 9.178eV) + 0.3216706E+00 ( 8.753eV) + 0.3156530E+00 ( 8.589eV) + 0.2994103E+00 ( 8.147eV) + 0.2944312E+00 ( 8.012eV) + 0.2921772E+00 ( 7.951eV) + 0.2639175E+00 ( 7.182eV) + 0.2513445E+00 ( 6.839eV) + 0.2299116E+00 ( 6.256eV) + 0.2031547E+00 ( 5.528eV) + 0.1777411E+00 ( 4.837eV) + 0.1762035E+00 ( 4.795eV) + 0.1447058E+00 ( 3.938eV) + 0.1387680E+00 ( 3.776eV) + 0.9116587E-01 ( 2.481eV) + -0.4605018E-01 ( -1.253eV) + -0.9635741E-01 ( -2.622eV) + -0.1435317E+00 ( -3.906eV) + -0.1466404E+00 ( -3.990eV) + -0.1655337E+00 ( -4.504eV) + -0.1705275E+00 ( -4.640eV) + -0.1812462E+00 ( -4.932eV) + -0.2287944E+00 ( -6.226eV) + -0.2596872E+00 ( -7.067eV) + -0.3081774E+00 ( -8.386eV) + -0.3318742E+00 ( -9.031eV) + -0.4279809E+00 ( -11.646eV) + + Total PSPW energy : -0.2087420655E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00254 0.00556 -0.00448 ) + 2 Si ( -0.00254 -0.00556 0.00448 ) + 3 Si ( -0.01024 0.00168 0.03095 ) + 4 Si ( 0.01024 -0.00168 -0.03095 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02333 0.01994 0.00615 ) + 7 Mg ( -0.02333 -0.01994 -0.00615 ) + 8 O ( -0.00996 0.00113 -0.00237 ) + 9 O ( 0.00996 -0.00113 0.00237 ) + 10 O ( -0.01664 -0.01677 0.02874 ) + 11 O ( 0.01664 0.01677 -0.02874 ) + 12 O ( 0.00391 -0.00499 0.02274 ) + 13 O ( -0.00391 0.00499 -0.02274 ) + 14 O ( 0.00672 -0.00781 -0.00301 ) + 15 O ( -0.00672 0.00781 0.00301 ) + 16 O ( 0.00273 -0.00417 -0.01494 ) + 17 O ( -0.00273 0.00417 0.01494 ) + 18 O ( 0.00988 0.01752 0.02530 ) + 19 O ( -0.00988 -0.01752 -0.02530 ) + 20 H ( -0.00523 -0.00439 -0.02507 ) + 21 H ( 0.00523 0.00439 0.02507 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.111651E+00 + |F|/nion = 0.531670E-02 + max|Fatom|= 0.372072E-01 ( 1.913eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00259 0.01591 -0.07641 ) + ( 0.01642 0.00971 -0.05233 ) + ( -0.09757 -0.04726 0.08507 ) + =================================================== + |S| = 0.16790E+00 + pressure = 0.325E-01 au + = 0.955E+01 Mbar + = 0.955E+03 GPa + = 0.942E+07 atm + + + dE/da = -0.00177 + dE/db = 0.00969 + dE/dc = 0.09513 + dE/dalpha = 0.52849 + dE/dbeta = 0.64813 + dE/dgamma = -0.10292 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304405E+01 + main loop : 0.164497E+02 + epilogue : 0.377872E-01 + total : 0.195315E+02 + cputime/step: 0.228468E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.116216E+00 0.161411E-02 + dot products : 0.275153E+01 0.382157E-01 + geodesic : 0.214784E+01 0.298311E-01 + ffm_dgemm : 0.385441E+00 0.535335E-02 + fmf_dgemm : 0.159611E+01 0.221682E-01 + m_diagonalize : 0.363650E-01 0.505070E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254022E+00 0.352809E-02 + local pseudopotentials : 0.451636E-02 0.627273E-04 + non-local pseudopotentials : 0.354404E+01 0.492228E-01 + hartree potentials : 0.115037E-01 0.159774E-03 + ion-ion interaction : 0.212582E+01 0.295253E-01 + structure factors : 0.112285E+00 0.155951E-02 + phase factors : 0.679493E-04 0.943740E-06 + masking and packing : 0.344487E+00 0.478454E-02 + queue fft : 0.333957E+01 0.463829E-01 + queue fft (serial) : 0.179733E+01 0.249629E-01 + queue fft (message passing): 0.125729E+01 0.174623E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:54 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 45 -208.74206550 1.1D-03 0.32334 0.12896 0.00036 0.00273 3759.0 + ok + + Taking step in negative mode 1 eval=-1.1D+00 grad= 6.6D-02 step=-5.9D-02 + Restricting overall step due to large component. alpha= 0.91 + Restricting overall step due to uphill motion. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981959521689 47.99999999999999 1.8040478310865637E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.299 > + a2=< -0.033 10.983 -0.002 > + a3=< -1.371 -0.076 9.967 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.627 > + lattice: a= 6.642 b= 10.983 c= 10.061 + alpha= 90.418 beta= 95.249 gamma= 90.858 + omega= 730.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62650659 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087307191E+03 -0.17251E-02 0.28244E+00 + - 10 steepest descent iterations performed + 20 -0.2087338052E+03 -0.22219E-04 0.93469E-04 + 30 -0.2087338587E+03 -0.69943E-06 0.12134E-05 + 40 -0.2087338607E+03 -0.23360E-07 0.72639E-07 + 50 -0.2087338608E+03 -0.52219E-09 0.11695E-08 + 60 -0.2087338608E+03 -0.53713E-09 0.29811E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:11:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087338608E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2244498738E+02 ( 0.46760E+00/electron) + hartree energy : 0.4845478164E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5255290169E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.1981375846E+03 ( -0.94351E+01/ion) + + kinetic (planewave) : 0.1481277776E+03 ( 0.30860E+01/electron) + V_local (planewave) : -0.1505565021E+03 ( -0.31366E+01/electron) + V_nl (planewave) : -0.4069431619E+01 ( -0.84780E-01/electron) + V_Coul (planewave) : 0.9690956328E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6796641978E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484755003E+00 + + orbital energies: + 0.6490184E+00 ( 17.661eV) + 0.5881608E+00 ( 16.005eV) + 0.5857488E+00 ( 15.939eV) + 0.5742593E+00 ( 15.627eV) + 0.5529829E+00 ( 15.048eV) + 0.5399513E+00 ( 14.693eV) + 0.5241224E+00 ( 14.262eV) + 0.5175363E+00 ( 14.083eV) + 0.5078663E+00 ( 13.820eV) + 0.4896092E+00 ( 13.323eV) + 0.4724076E+00 ( 12.855eV) + 0.4717965E+00 ( 12.838eV) + 0.4638372E+00 ( 12.622eV) + 0.4368918E+00 ( 11.889eV) + 0.4334217E+00 ( 11.794eV) + 0.4191412E+00 ( 11.406eV) + 0.4126514E+00 ( 11.229eV) + 0.3983696E+00 ( 10.840eV) + 0.3863653E+00 ( 10.514eV) + 0.3773378E+00 ( 10.268eV) + 0.3571850E+00 ( 9.720eV) + 0.3429203E+00 ( 9.331eV) + 0.3207115E+00 ( 8.727eV) + 0.3194481E+00 ( 8.693eV) + 0.2972853E+00 ( 8.090eV) + 0.2927444E+00 ( 7.966eV) + 0.2912275E+00 ( 7.925eV) + 0.2608791E+00 ( 7.099eV) + 0.2531453E+00 ( 6.888eV) + 0.2298317E+00 ( 6.254eV) + 0.2054022E+00 ( 5.589eV) + 0.1790476E+00 ( 4.872eV) + 0.1787601E+00 ( 4.864eV) + 0.1429323E+00 ( 3.889eV) + 0.1424784E+00 ( 3.877eV) + 0.9155086E-01 ( 2.491eV) + -0.4487243E-01 ( -1.221eV) + -0.9103067E-01 ( -2.477eV) + -0.1357920E+00 ( -3.695eV) + -0.1411123E+00 ( -3.840eV) + -0.1720904E+00 ( -4.683eV) + -0.1727181E+00 ( -4.700eV) + -0.1806605E+00 ( -4.916eV) + -0.2237147E+00 ( -6.088eV) + -0.2591859E+00 ( -7.053eV) + -0.3033598E+00 ( -8.255eV) + -0.3329463E+00 ( -9.060eV) + -0.4270483E+00 ( -11.621eV) + + Total PSPW energy : -0.2087338608E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305947E+01 + main loop : 0.209805E+02 + epilogue : 0.373340E-01 + total : 0.240773E+02 + cputime/step: 0.167844E+00 ( 125 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.154014E+00 0.123211E-02 + dot products : 0.475522E+01 0.380418E-01 + geodesic : 0.340794E+01 0.272635E-01 + ffm_dgemm : 0.782345E+00 0.625876E-02 + fmf_dgemm : 0.272305E+01 0.217844E-01 + m_diagonalize : 0.607245E-01 0.485796E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.440828E+00 0.352662E-02 + local pseudopotentials : 0.599146E-03 0.479317E-05 + non-local pseudopotentials : 0.605233E+01 0.484186E-01 + hartree potentials : 0.185528E-01 0.148422E-03 + ion-ion interaction : 0.176956E+01 0.141564E-01 + structure factors : 0.165803E+00 0.132643E-02 + phase factors : 0.660419E-04 0.528336E-06 + masking and packing : 0.584963E+00 0.467970E-02 + queue fft : 0.599580E+01 0.479664E-01 + queue fft (serial) : 0.313084E+01 0.250468E-01 + queue fft (message passing): 0.233403E+01 0.186723E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:11:18 2011 <<< + Line search: + step= 0.46 grad=-6.5D-02 hess= 1.8D-01 energy= -208.733861 mode=bracket + new step= 0.18 predicted energy= -208.747874 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:11:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.289 > + a2=< -0.033 10.985 -0.005 > + a3=< -1.376 -0.079 9.984 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.027 0.000 0.626 > + lattice: a= 6.642 b= 10.985 c= 10.079 + alpha= 90.452 beta= 95.342 gamma= 90.849 + omega= 732.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62608165 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087379056E+03 -0.66422E-03 0.10495E+00 + 20 -0.2087390850E+03 -0.11146E-04 0.34918E-04 + 30 -0.2087391100E+03 -0.37173E-06 0.46763E-06 + 40 -0.2087391109E+03 -0.12213E-07 0.25092E-07 + 50 -0.2087391109E+03 -0.78373E-09 0.55367E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:11:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087391109E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2234068237E+02 ( 0.46543E+00/electron) + hartree energy : 0.4857765209E+02 ( 0.10120E+01/electron) + exc-corr energy : -0.5254524018E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1979125715E+03 ( -0.94244E+01/ion) + + kinetic (planewave) : 0.1480782579E+03 ( 0.30850E+01/electron) + V_local (planewave) : -0.1509090728E+03 ( -0.31439E+01/electron) + V_nl (planewave) : -0.4028136338E+01 ( -0.83920E-01/electron) + V_Coul (planewave) : 0.9715530417E+02 ( 0.20241E+01/electron) + V_xc. (planewave) : -0.6795567051E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8491292193E+00 + + orbital energies: + 0.6487478E+00 ( 17.653eV) + 0.5843056E+00 ( 15.900eV) + 0.5833809E+00 ( 15.875eV) + 0.5716247E+00 ( 15.555eV) + 0.5526298E+00 ( 15.038eV) + 0.5352677E+00 ( 14.565eV) + 0.5222301E+00 ( 14.211eV) + 0.5154732E+00 ( 14.027eV) + 0.5041788E+00 ( 13.720eV) + 0.4888206E+00 ( 13.302eV) + 0.4743352E+00 ( 12.907eV) + 0.4734638E+00 ( 12.884eV) + 0.4595416E+00 ( 12.505eV) + 0.4342771E+00 ( 11.817eV) + 0.4325733E+00 ( 11.771eV) + 0.4199998E+00 ( 11.429eV) + 0.4079576E+00 ( 11.101eV) + 0.3947630E+00 ( 10.742eV) + 0.3878131E+00 ( 10.553eV) + 0.3747500E+00 ( 10.198eV) + 0.3603587E+00 ( 9.806eV) + 0.3390805E+00 ( 9.227eV) + 0.3211348E+00 ( 8.739eV) + 0.3172772E+00 ( 8.634eV) + 0.2984485E+00 ( 8.121eV) + 0.2939242E+00 ( 7.998eV) + 0.2921439E+00 ( 7.950eV) + 0.2629814E+00 ( 7.156eV) + 0.2517693E+00 ( 6.851eV) + 0.2301635E+00 ( 6.263eV) + 0.2041399E+00 ( 5.555eV) + 0.1780667E+00 ( 4.845eV) + 0.1769186E+00 ( 4.814eV) + 0.1441076E+00 ( 3.921eV) + 0.1403216E+00 ( 3.818eV) + 0.9112277E-01 ( 2.480eV) + -0.4554435E-01 ( -1.239eV) + -0.9429039E-01 ( -2.566eV) + -0.1404050E+00 ( -3.821eV) + -0.1448429E+00 ( -3.941eV) + -0.1676747E+00 ( -4.563eV) + -0.1740387E+00 ( -4.736eV) + -0.1786216E+00 ( -4.861eV) + -0.2266238E+00 ( -6.167eV) + -0.2593733E+00 ( -7.058eV) + -0.3063462E+00 ( -8.336eV) + -0.3323589E+00 ( -9.044eV) + -0.4276323E+00 ( -11.637eV) + + Total PSPW energy : -0.2087391109E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307034E+01 + main loop : 0.191201E+02 + epilogue : 0.366380E-01 + total : 0.222271E+02 + cputime/step: 0.175414E+00 ( 109 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.135377E+00 0.124199E-02 + dot products : 0.436686E+01 0.400629E-01 + geodesic : 0.380903E+01 0.349453E-01 + ffm_dgemm : 0.613272E+00 0.562635E-02 + fmf_dgemm : 0.267057E+01 0.245007E-01 + m_diagonalize : 0.567331E-01 0.520487E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.383948E+00 0.352246E-02 + local pseudopotentials : 0.636816E-03 0.584235E-05 + non-local pseudopotentials : 0.533059E+01 0.489045E-01 + hartree potentials : 0.181587E-01 0.166593E-03 + ion-ion interaction : 0.147443E+01 0.135269E-01 + structure factors : 0.141412E+00 0.129736E-02 + phase factors : 0.660419E-04 0.605889E-06 + masking and packing : 0.521842E+00 0.478754E-02 + queue fft : 0.527083E+01 0.483562E-01 + queue fft (serial) : 0.274658E+01 0.251980E-01 + queue fft (message passing): 0.205689E+01 0.188706E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:11:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:11:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.468 beta= 95.387 gamma= 90.845 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62587603 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087319383E+03 -0.14625E-03 0.24482E-01 + 20 -0.2087321901E+03 -0.23679E-05 0.71533E-05 + 30 -0.2087321955E+03 -0.81176E-07 0.10308E-06 + 40 -0.2087321957E+03 -0.25564E-08 0.53939E-08 + 50 -0.2087321957E+03 -0.98196E-09 0.47249E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087321957E+03 ( -0.99396E+01/ion) + total orbital energy: 0.2229114598E+02 ( 0.46440E+00/electron) + hartree energy : 0.4863723516E+02 ( 0.10133E+01/electron) + exc-corr energy : -0.5254087780E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977947318E+03 ( -0.94188E+01/ion) + + kinetic (planewave) : 0.1480448092E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1510827043E+03 ( -0.31476E+01/electron) + V_nl (planewave) : -0.3995926208E+01 ( -0.83248E-01/electron) + V_Coul (planewave) : 0.9727447032E+02 ( 0.20266E+01/electron) + V_xc. (planewave) : -0.6794950303E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494297362E+00 + + orbital energies: + 0.6486091E+00 ( 17.650eV) + 0.5826250E+00 ( 15.854eV) + 0.5823499E+00 ( 15.847eV) + 0.5702449E+00 ( 15.517eV) + 0.5524499E+00 ( 15.033eV) + 0.5332329E+00 ( 14.510eV) + 0.5217547E+00 ( 14.198eV) + 0.5146441E+00 ( 14.004eV) + 0.5024065E+00 ( 13.671eV) + 0.4885643E+00 ( 13.295eV) + 0.4747314E+00 ( 12.918eV) + 0.4741005E+00 ( 12.901eV) + 0.4573410E+00 ( 12.445eV) + 0.4346967E+00 ( 11.829eV) + 0.4307893E+00 ( 11.722eV) + 0.4206159E+00 ( 11.446eV) + 0.4058902E+00 ( 11.045eV) + 0.3929897E+00 ( 10.694eV) + 0.3883050E+00 ( 10.566eV) + 0.3734806E+00 ( 10.163eV) + 0.3621089E+00 ( 9.854eV) + 0.3377449E+00 ( 9.191eV) + 0.3215405E+00 ( 8.750eV) + 0.3160993E+00 ( 8.602eV) + 0.2991463E+00 ( 8.140eV) + 0.2942042E+00 ( 8.006eV) + 0.2923160E+00 ( 7.954eV) + 0.2638379E+00 ( 7.179eV) + 0.2514410E+00 ( 6.842eV) + 0.2300767E+00 ( 6.261eV) + 0.2033026E+00 ( 5.532eV) + 0.1779137E+00 ( 4.841eV) + 0.1763301E+00 ( 4.798eV) + 0.1446400E+00 ( 3.936eV) + 0.1390708E+00 ( 3.784eV) + 0.9107240E-01 ( 2.478eV) + -0.4595011E-01 ( -1.250eV) + -0.9590636E-01 ( -2.610eV) + -0.1428122E+00 ( -3.886eV) + -0.1463386E+00 ( -3.982eV) + -0.1660724E+00 ( -4.519eV) + -0.1715703E+00 ( -4.669eV) + -0.1806413E+00 ( -4.916eV) + -0.2282832E+00 ( -6.212eV) + -0.2596704E+00 ( -7.066eV) + -0.3077946E+00 ( -8.376eV) + -0.3320865E+00 ( -9.037eV) + -0.4279682E+00 ( -11.646eV) + + Total PSPW energy : -0.2087321957E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304631E+01 + main loop : 0.171253E+02 + epilogue : 0.380802E-01 + total : 0.202097E+02 + cputime/step: 0.176549E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.121527E+00 0.125285E-02 + dot products : 0.387711E+01 0.399703E-01 + geodesic : 0.319659E+01 0.329546E-01 + ffm_dgemm : 0.554318E+00 0.571462E-02 + fmf_dgemm : 0.237037E+01 0.244369E-01 + m_diagonalize : 0.507514E-01 0.523211E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.344146E+00 0.354789E-02 + local pseudopotentials : 0.588894E-03 0.607107E-05 + non-local pseudopotentials : 0.489528E+01 0.504668E-01 + hartree potentials : 0.159402E-01 0.164332E-03 + ion-ion interaction : 0.147460E+01 0.152021E-01 + structure factors : 0.134887E+00 0.139058E-02 + phase factors : 0.817776E-04 0.843068E-06 + masking and packing : 0.465302E+00 0.479693E-02 + queue fft : 0.468435E+01 0.482923E-01 + queue fft (serial) : 0.244294E+01 0.251849E-01 + queue fft (message passing): 0.182658E+01 0.188307E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.380 -0.082 9.998 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.093 + alpha= 90.479 beta= 95.417 gamma= 90.842 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62573880 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087408863E+03 -0.72221E-04 0.10929E-01 + 20 -0.2087410091E+03 -0.11004E-05 0.34404E-05 + 30 -0.2087410115E+03 -0.35475E-07 0.49463E-07 + 40 -0.2087410116E+03 -0.10714E-08 0.23540E-08 + 50 -0.2087410116E+03 -0.86969E-09 0.37720E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087410116E+03 ( -0.99400E+01/ion) + total orbital energy: 0.2225673887E+02 ( 0.46368E+00/electron) + hartree energy : 0.4869334302E+02 ( 0.10144E+01/electron) + exc-corr energy : -0.5254102569E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977128194E+03 ( -0.94149E+01/ion) + + kinetic (planewave) : 0.1480601867E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1512477579E+03 ( -0.31510E+01/electron) + V_nl (planewave) : -0.3992938407E+01 ( -0.83186E-01/electron) + V_Coul (planewave) : 0.9738668604E+02 ( 0.20289E+01/electron) + V_xc. (planewave) : -0.6794943762E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8496777604E+00 + + orbital energies: + 0.6486263E+00 ( 17.650eV) + 0.5822389E+00 ( 15.844eV) + 0.5812818E+00 ( 15.818eV) + 0.5693028E+00 ( 15.492eV) + 0.5522220E+00 ( 15.027eV) + 0.5320947E+00 ( 14.479eV) + 0.5214221E+00 ( 14.189eV) + 0.5138739E+00 ( 13.983eV) + 0.5006637E+00 ( 13.624eV) + 0.4884416E+00 ( 13.291eV) + 0.4748566E+00 ( 12.922eV) + 0.4743974E+00 ( 12.909eV) + 0.4556556E+00 ( 12.399eV) + 0.4348089E+00 ( 11.832eV) + 0.4296567E+00 ( 11.692eV) + 0.4205843E+00 ( 11.445eV) + 0.4043434E+00 ( 11.003eV) + 0.3916183E+00 ( 10.657eV) + 0.3885581E+00 ( 10.573eV) + 0.3726239E+00 ( 10.140eV) + 0.3632004E+00 ( 9.883eV) + 0.3369374E+00 ( 9.169eV) + 0.3218098E+00 ( 8.757eV) + 0.3152949E+00 ( 8.580eV) + 0.2996578E+00 ( 8.154eV) + 0.2944659E+00 ( 8.013eV) + 0.2921543E+00 ( 7.950eV) + 0.2641881E+00 ( 7.189eV) + 0.2512316E+00 ( 6.836eV) + 0.2297809E+00 ( 6.253eV) + 0.2028490E+00 ( 5.520eV) + 0.1777197E+00 ( 4.836eV) + 0.1761574E+00 ( 4.794eV) + 0.1448144E+00 ( 3.941eV) + 0.1383568E+00 ( 3.765eV) + 0.9119486E-01 ( 2.482eV) + -0.4617157E-01 ( -1.256eV) + -0.9685642E-01 ( -2.636eV) + -0.1443344E+00 ( -3.928eV) + -0.1469915E+00 ( -4.000eV) + -0.1651746E+00 ( -4.495eV) + -0.1696083E+00 ( -4.615eV) + -0.1819542E+00 ( -4.951eV) + -0.2293768E+00 ( -6.242eV) + -0.2597708E+00 ( -7.069eV) + -0.3086235E+00 ( -8.398eV) + -0.3317695E+00 ( -9.028eV) + -0.4280834E+00 ( -11.649eV) + + Total PSPW energy : -0.2087410116E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304661E+01 + main loop : 0.163828E+02 + epilogue : 0.371540E-01 + total : 0.194666E+02 + cputime/step: 0.170654E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119847E+00 0.124840E-02 + dot products : 0.374307E+01 0.389904E-01 + geodesic : 0.292516E+01 0.304704E-01 + ffm_dgemm : 0.525564E+00 0.547463E-02 + fmf_dgemm : 0.211459E+01 0.220269E-01 + m_diagonalize : 0.490651E-01 0.511095E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338748E+00 0.352863E-02 + local pseudopotentials : 0.607967E-03 0.633299E-05 + non-local pseudopotentials : 0.460383E+01 0.479566E-01 + hartree potentials : 0.155725E-01 0.162214E-03 + ion-ion interaction : 0.147446E+01 0.153590E-01 + structure factors : 0.132748E+00 0.138279E-02 + phase factors : 0.588894E-04 0.613431E-06 + masking and packing : 0.463193E+00 0.482493E-02 + queue fft : 0.457575E+01 0.476640E-01 + queue fft (serial) : 0.239189E+01 0.249156E-01 + queue fft (message passing): 0.177549E+01 0.184947E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991122450124 48.00000000000001 8.8775498760185201E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.468 beta= 95.387 gamma= 90.845 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62587603 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087323720E+03 -0.57852E-04 0.95598E-02 + 20 -0.2087324708E+03 -0.88034E-06 0.27844E-05 + 30 -0.2087324728E+03 -0.27006E-07 0.34730E-07 + 40 -0.2087324728E+03 -0.92929E-09 0.17796E-08 + 50 -0.2087324728E+03 -0.53757E-09 0.28431E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087324728E+03 ( -0.99396E+01/ion) + total orbital energy: 0.2228942089E+02 ( 0.46436E+00/electron) + hartree energy : 0.4860544851E+02 ( 0.10126E+01/electron) + exc-corr energy : -0.5254084796E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1978248902E+03 ( -0.94202E+01/ion) + + kinetic (planewave) : 0.1480434861E+03 ( 0.30842E+01/electron) + V_local (planewave) : -0.1510215397E+03 ( -0.31463E+01/electron) + V_nl (planewave) : -0.3994129549E+01 ( -0.83211E-01/electron) + V_Coul (planewave) : 0.9721089702E+02 ( 0.20252E+01/electron) + V_xc. (planewave) : -0.6794929301E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494400431E+00 + + orbital energies: + 0.6484628E+00 ( 17.646eV) + 0.5825603E+00 ( 15.852eV) + 0.5821444E+00 ( 15.841eV) + 0.5700722E+00 ( 15.513eV) + 0.5526621E+00 ( 15.039eV) + 0.5329766E+00 ( 14.503eV) + 0.5215937E+00 ( 14.193eV) + 0.5144173E+00 ( 13.998eV) + 0.5023322E+00 ( 13.669eV) + 0.4885868E+00 ( 13.295eV) + 0.4746621E+00 ( 12.916eV) + 0.4740961E+00 ( 12.901eV) + 0.4574525E+00 ( 12.448eV) + 0.4348123E+00 ( 11.832eV) + 0.4307499E+00 ( 11.721eV) + 0.4205624E+00 ( 11.444eV) + 0.4058363E+00 ( 11.043eV) + 0.3930334E+00 ( 10.695eV) + 0.3882303E+00 ( 10.564eV) + 0.3734224E+00 ( 10.161eV) + 0.3621862E+00 ( 9.856eV) + 0.3376944E+00 ( 9.189eV) + 0.3217740E+00 ( 8.756eV) + 0.3161266E+00 ( 8.602eV) + 0.2991812E+00 ( 8.141eV) + 0.2942240E+00 ( 8.006eV) + 0.2923165E+00 ( 7.954eV) + 0.2637625E+00 ( 7.177eV) + 0.2514827E+00 ( 6.843eV) + 0.2299820E+00 ( 6.258eV) + 0.2034293E+00 ( 5.536eV) + 0.1780318E+00 ( 4.845eV) + 0.1762162E+00 ( 4.795eV) + 0.1447047E+00 ( 3.938eV) + 0.1391624E+00 ( 3.787eV) + 0.9107961E-01 ( 2.478eV) + -0.4619576E-01 ( -1.257eV) + -0.9601237E-01 ( -2.613eV) + -0.1430065E+00 ( -3.891eV) + -0.1462975E+00 ( -3.981eV) + -0.1660681E+00 ( -4.519eV) + -0.1715330E+00 ( -4.668eV) + -0.1804699E+00 ( -4.911eV) + -0.2282468E+00 ( -6.211eV) + -0.2597230E+00 ( -7.067eV) + -0.3079016E+00 ( -8.378eV) + -0.3319448E+00 ( -9.033eV) + -0.4279103E+00 ( -11.644eV) + + Total PSPW energy : -0.2087324728E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305677E+01 + main loop : 0.162056E+02 + epilogue : 0.364549E-01 + total : 0.192988E+02 + cputime/step: 0.167068E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120434E+00 0.124159E-02 + dot products : 0.343053E+01 0.353663E-01 + geodesic : 0.290197E+01 0.299173E-01 + ffm_dgemm : 0.514754E+00 0.530674E-02 + fmf_dgemm : 0.224737E+01 0.231687E-01 + m_diagonalize : 0.481424E-01 0.496314E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341863E+00 0.352436E-02 + local pseudopotentials : 0.571012E-03 0.588673E-05 + non-local pseudopotentials : 0.449171E+01 0.463063E-01 + hartree potentials : 0.155597E-01 0.160409E-03 + ion-ion interaction : 0.147477E+01 0.152038E-01 + structure factors : 0.129667E+00 0.133677E-02 + phase factors : 0.641346E-04 0.661181E-06 + masking and packing : 0.450994E+00 0.464942E-02 + queue fft : 0.458907E+01 0.473100E-01 + queue fft (serial) : 0.242994E+01 0.250509E-01 + queue fft (message passing): 0.176151E+01 0.181599E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:40 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.993 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.088 + alpha= 90.468 beta= 95.387 gamma= 90.845 + omega= 732.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62587603 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087329333E+03 -0.33576E-05 0.83180E-03 + 20 -0.2087329396E+03 -0.76390E-07 0.23425E-06 + 30 -0.2087329398E+03 -0.25309E-08 0.61585E-08 + 40 -0.2087329398E+03 -0.83533E-09 0.59398E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087329398E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2228597529E+02 ( 0.46429E+00/electron) + hartree energy : 0.4854240088E+02 ( 0.10113E+01/electron) + exc-corr energy : -0.5254080501E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1978846039E+03 ( -0.94231E+01/ion) + + kinetic (planewave) : 0.1480410180E+03 ( 0.30842E+01/electron) + V_local (planewave) : -0.1509004285E+03 ( -0.31438E+01/electron) + V_nl (planewave) : -0.3990521231E+01 ( -0.83136E-01/electron) + V_Coul (planewave) : 0.9708480176E+02 ( 0.20226E+01/electron) + V_xc. (planewave) : -0.6794889474E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8494608077E+00 + + orbital energies: + 0.6481748E+00 ( 17.638eV) + 0.5824327E+00 ( 15.849eV) + 0.5817423E+00 ( 15.830eV) + 0.5697187E+00 ( 15.503eV) + 0.5530884E+00 ( 15.050eV) + 0.5324715E+00 ( 14.489eV) + 0.5212719E+00 ( 14.185eV) + 0.5139610E+00 ( 13.986eV) + 0.5021854E+00 ( 13.665eV) + 0.4886405E+00 ( 13.297eV) + 0.4745184E+00 ( 12.912eV) + 0.4740875E+00 ( 12.901eV) + 0.4576780E+00 ( 12.454eV) + 0.4350639E+00 ( 11.839eV) + 0.4306806E+00 ( 11.720eV) + 0.4204412E+00 ( 11.441eV) + 0.4057252E+00 ( 11.040eV) + 0.3931157E+00 ( 10.697eV) + 0.3880761E+00 ( 10.560eV) + 0.3733060E+00 ( 10.158eV) + 0.3623426E+00 ( 9.860eV) + 0.3375926E+00 ( 9.186eV) + 0.3222416E+00 ( 8.769eV) + 0.3161806E+00 ( 8.604eV) + 0.2992515E+00 ( 8.143eV) + 0.2942617E+00 ( 8.007eV) + 0.2923159E+00 ( 7.954eV) + 0.2636100E+00 ( 7.173eV) + 0.2515633E+00 ( 6.845eV) + 0.2297913E+00 ( 6.253eV) + 0.2036837E+00 ( 5.543eV) + 0.1782665E+00 ( 4.851eV) + 0.1759873E+00 ( 4.789eV) + 0.1448334E+00 ( 3.941eV) + 0.1393436E+00 ( 3.792eV) + 0.9109327E-01 ( 2.479eV) + -0.4668355E-01 ( -1.270eV) + -0.9622331E-01 ( -2.618eV) + -0.1433975E+00 ( -3.902eV) + -0.1462138E+00 ( -3.979eV) + -0.1660567E+00 ( -4.519eV) + -0.1714583E+00 ( -4.666eV) + -0.1801282E+00 ( -4.902eV) + -0.2281820E+00 ( -6.209eV) + -0.2598287E+00 ( -7.070eV) + -0.3081163E+00 ( -8.384eV) + -0.3316658E+00 ( -9.025eV) + -0.4277971E+00 ( -11.641eV) + + Total PSPW energy : -0.2087329398E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223178E+00 + main loop : 0.126742E+02 + epilogue : 0.372112E-01 + total : 0.129346E+02 + cputime/step: 0.166766E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.939691E-01 0.123644E-02 + dot products : 0.260807E+01 0.343167E-01 + geodesic : 0.224158E+01 0.294945E-01 + ffm_dgemm : 0.411761E+00 0.541791E-02 + fmf_dgemm : 0.180272E+01 0.237200E-01 + m_diagonalize : 0.384727E-01 0.506219E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267874E+00 0.352465E-02 + local pseudopotentials : 0.599861E-03 0.789291E-05 + non-local pseudopotentials : 0.348374E+01 0.458387E-01 + hartree potentials : 0.119786E-01 0.157614E-03 + ion-ion interaction : 0.117998E+01 0.155260E-01 + structure factors : 0.102015E+00 0.134231E-02 + phase factors : 0.689030E-04 0.906618E-06 + masking and packing : 0.353253E+00 0.464806E-02 + queue fft : 0.358474E+01 0.471677E-01 + queue fft (serial) : 0.189972E+01 0.249963E-01 + queue fft (message passing): 0.136926E+01 0.180166E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:53 2011 <<< +warning: line search wanted E= -208.747874 found E= -208.739111 Giving up search, set alpha= 0.02 + + -------- + Step 46 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05587343 5.21866320 3.13953347 + 2 Si 14.0000 4.16872441 5.60779018 7.13244686 + 3 Si 14.0000 1.35169298 9.69417326 4.04371435 + 4 Si 14.0000 3.87290486 1.13228012 6.22826598 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72574771 7.62460078 8.77238196 + 7 Mg 12.0000 4.49885013 3.20185260 1.49959836 + 8 O 8.0000 0.64182815 8.25438723 1.63323076 + 9 O 8.0000 4.58276969 2.57206614 8.63874956 + 10 O 8.0000 3.64344359 6.72654552 3.86300818 + 11 O 8.0000 1.58115425 4.09990786 6.40897215 + 12 O 8.0000 1.71190994 4.51827589 0.28273198 + 13 O 8.0000 3.51268790 6.30817748 9.98924834 + 14 O 8.0000 1.38416900 1.51133592 2.63048650 + 15 O 8.0000 3.84042884 9.31511745 7.64149382 + 16 O 8.0000 4.41989616 10.52042444 3.57377028 + 17 O 8.0000 0.80470168 0.30602893 6.69821005 + 18 O 8.0000 0.04594326 7.28793368 5.52947331 + 19 O 8.0000 5.17865458 3.53851969 4.74250702 + 20 H 1.0000 4.76068934 8.28259684 4.11786049 + 21 H 1.0000 0.46390850 2.54385654 6.15411983 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.994 > + a= 6.642 b= 10.986 c= 10.089 + alpha= 90.471 beta= 95.394 gamma= 90.844 + omega= 732.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.284 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.994 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.089 + alpha= 90.471 beta= 95.394 gamma= 90.844 + omega= 732.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62584174 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087434780E+03 -0.66717E-05 0.13930E-02 + 20 -0.2087434902E+03 -0.13189E-06 0.51510E-06 + 30 -0.2087434905E+03 -0.37123E-08 0.97095E-08 + 40 -0.2087434905E+03 -0.90083E-09 0.11078E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087434905E+03 ( -0.99402E+01/ion) + total orbital energy: 0.2228155509E+02 ( 0.46420E+00/electron) + hartree energy : 0.4865969152E+02 ( 0.10137E+01/electron) + exc-corr energy : -0.5254264023E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1977745055E+03 ( -0.94178E+01/ion) + + kinetic (planewave) : 0.1480685982E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1511495282E+03 ( -0.31489E+01/electron) + V_nl (planewave) : -0.4005106238E+01 ( -0.83440E-01/electron) + V_Coul (planewave) : 0.9731938304E+02 ( 0.20275E+01/electron) + V_xc. (planewave) : -0.6795179167E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8495187004E+00 + + orbital energies: + 0.6486685E+00 ( 17.651eV) + 0.5825316E+00 ( 15.852eV) + 0.5822372E+00 ( 15.844eV) + 0.5699788E+00 ( 15.510eV) + 0.5524282E+00 ( 15.032eV) + 0.5329351E+00 ( 14.502eV) + 0.5216029E+00 ( 14.194eV) + 0.5143244E+00 ( 13.996eV) + 0.5014708E+00 ( 13.646eV) + 0.4885863E+00 ( 13.295eV) + 0.4748561E+00 ( 12.922eV) + 0.4742512E+00 ( 12.905eV) + 0.4568068E+00 ( 12.430eV) + 0.4346260E+00 ( 11.827eV) + 0.4304935E+00 ( 11.714eV) + 0.4203911E+00 ( 11.440eV) + 0.4053512E+00 ( 11.030eV) + 0.3925397E+00 ( 10.682eV) + 0.3883719E+00 ( 10.568eV) + 0.3732294E+00 ( 10.156eV) + 0.3622607E+00 ( 9.858eV) + 0.3374540E+00 ( 9.183eV) + 0.3216069E+00 ( 8.751eV) + 0.3158400E+00 ( 8.595eV) + 0.2992868E+00 ( 8.144eV) + 0.2944159E+00 ( 8.012eV) + 0.2921811E+00 ( 7.951eV) + 0.2637868E+00 ( 7.178eV) + 0.2513762E+00 ( 6.840eV) + 0.2299519E+00 ( 6.257eV) + 0.2033067E+00 ( 5.532eV) + 0.1777544E+00 ( 4.837eV) + 0.1762538E+00 ( 4.796eV) + 0.1446422E+00 ( 3.936eV) + 0.1389744E+00 ( 3.782eV) + 0.9115712E-01 ( 2.481eV) + -0.4597982E-01 ( -1.251eV) + -0.9609217E-01 ( -2.615eV) + -0.1431216E+00 ( -3.895eV) + -0.1464426E+00 ( -3.985eV) + -0.1657313E+00 ( -4.510eV) + -0.1709745E+00 ( -4.652eV) + -0.1808866E+00 ( -4.922eV) + -0.2285020E+00 ( -6.218eV) + -0.2596312E+00 ( -7.065eV) + -0.3079430E+00 ( -8.380eV) + -0.3319220E+00 ( -9.032eV) + -0.4279249E+00 ( -11.645eV) + + Total PSPW energy : -0.2087434905E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00178 0.00550 -0.00487 ) + 2 Si ( -0.00178 -0.00550 0.00487 ) + 3 Si ( -0.01028 0.00186 0.03015 ) + 4 Si ( 0.01028 -0.00186 -0.03015 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02342 0.01986 0.00746 ) + 7 Mg ( -0.02342 -0.01986 -0.00746 ) + 8 O ( -0.00986 0.00101 -0.00190 ) + 9 O ( 0.00986 -0.00101 0.00190 ) + 10 O ( -0.01573 -0.01599 0.02980 ) + 11 O ( 0.01573 0.01599 -0.02980 ) + 12 O ( 0.00411 -0.00422 0.02308 ) + 13 O ( -0.00411 0.00422 -0.02308 ) + 14 O ( 0.00727 -0.00779 -0.00350 ) + 15 O ( -0.00727 0.00779 0.00350 ) + 16 O ( 0.00173 -0.00278 -0.01362 ) + 17 O ( -0.00173 0.00278 0.01362 ) + 18 O ( 0.00964 0.01612 0.02351 ) + 19 O ( -0.00964 -0.01612 -0.02351 ) + 20 H ( -0.00502 -0.00434 -0.02556 ) + 21 H ( 0.00502 0.00434 0.02556 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.110082E+00 + |F|/nion = 0.524202E-02 + max|Fatom|= 0.373011E-01 ( 1.918eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00288 0.01629 -0.07617 ) + ( 0.01708 0.00933 -0.05214 ) + ( -0.09704 -0.04705 0.08573 ) + =================================================== + |S| = 0.16779E+00 + pressure = 0.326E-01 au + = 0.961E+01 Mbar + = 0.961E+03 GPa + = 0.948E+07 atm + + + dE/da = -0.00148 + dE/db = 0.00931 + dE/dc = 0.09575 + dE/dalpha = 0.52636 + dE/dbeta = 0.64471 + dE/dgamma = -0.10740 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304494E+01 + main loop : 0.174997E+02 + epilogue : 0.377879E-01 + total : 0.205824E+02 + cputime/step: 0.221515E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.122942E+00 0.155623E-02 + dot products : 0.290474E+01 0.367689E-01 + geodesic : 0.239776E+01 0.303513E-01 + ffm_dgemm : 0.421285E+00 0.533273E-02 + fmf_dgemm : 0.178401E+01 0.225824E-01 + m_diagonalize : 0.395577E-01 0.500730E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.279275E+00 0.353513E-02 + local pseudopotentials : 0.445104E-02 0.563422E-04 + non-local pseudopotentials : 0.377732E+01 0.478142E-01 + hartree potentials : 0.126221E-01 0.159774E-03 + ion-ion interaction : 0.212797E+01 0.269364E-01 + structure factors : 0.118073E+00 0.149460E-02 + phase factors : 0.739098E-04 0.935567E-06 + masking and packing : 0.371125E+00 0.469778E-02 + queue fft : 0.366992E+01 0.464547E-01 + queue fft (serial) : 0.197327E+01 0.249781E-01 + queue fft (message passing): 0.138075E+01 0.174778E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 46 -208.74349051 -1.4D-03 0.32084 0.12695 0.00036 0.00142 3897.9 + ok ok + + Taking step in negative mode 1 eval=-1.2D+00 grad= 8.4D-02 step=-7.3D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99956159160651 48.00000000000000 4.3840839349229555E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.080 0.308 > + a2=< -0.034 10.981 0.001 > + a3=< -1.366 -0.072 9.929 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.029 0.000 0.629 > + lattice: a= 6.642 b= 10.981 c= 10.022 + alpha= 90.383 beta= 95.170 gamma= 90.868 + omega= 727.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62730884 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087252414E+03 -0.14690E-02 0.23572E+00 + - 10 steepest descent iterations performed + 20 -0.2087278902E+03 -0.18851E-04 0.80202E-04 + 30 -0.2087279343E+03 -0.57438E-06 0.95862E-06 + 40 -0.2087279359E+03 -0.17769E-07 0.55766E-07 + 50 -0.2087279360E+03 -0.63659E-09 0.84628E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087279360E+03 ( -0.99394E+01/ion) + total orbital energy: 0.2261885277E+02 ( 0.47123E+00/electron) + hartree energy : 0.4828280770E+02 ( 0.10059E+01/electron) + exc-corr energy : -0.5259252432E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.1984886933E+03 ( -0.94518E+01/ion) + + kinetic (planewave) : 0.1483020755E+03 ( 0.30896E+01/electron) + V_local (planewave) : -0.1501412240E+03 ( -0.31279E+01/electron) + V_nl (planewave) : -0.4090377585E+01 ( -0.85216E-01/electron) + V_Coul (planewave) : 0.9656561539E+02 ( 0.20118E+01/electron) + V_xc. (planewave) : -0.6801723656E+02 ( -0.14170E+01/electron) + Virial Coefficient : -0.8474812123E+00 + + orbital energies: + 0.6505859E+00 ( 17.703eV) + 0.5906313E+00 ( 16.072eV) + 0.5875564E+00 ( 15.988eV) + 0.5762582E+00 ( 15.681eV) + 0.5554719E+00 ( 15.115eV) + 0.5425257E+00 ( 14.763eV) + 0.5269213E+00 ( 14.338eV) + 0.5198601E+00 ( 14.146eV) + 0.5099450E+00 ( 13.876eV) + 0.4926521E+00 ( 13.406eV) + 0.4735696E+00 ( 12.887eV) + 0.4730319E+00 ( 12.872eV) + 0.4661839E+00 ( 12.686eV) + 0.4383712E+00 ( 11.929eV) + 0.4354903E+00 ( 11.850eV) + 0.4224889E+00 ( 11.497eV) + 0.4144900E+00 ( 11.279eV) + 0.4007223E+00 ( 10.904eV) + 0.3884137E+00 ( 10.569eV) + 0.3784652E+00 ( 10.299eV) + 0.3587214E+00 ( 9.761eV) + 0.3446990E+00 ( 9.380eV) + 0.3228340E+00 ( 8.785eV) + 0.3214809E+00 ( 8.748eV) + 0.2986383E+00 ( 8.126eV) + 0.2936677E+00 ( 7.991eV) + 0.2932746E+00 ( 7.980eV) + 0.2634037E+00 ( 7.168eV) + 0.2545468E+00 ( 6.927eV) + 0.2310991E+00 ( 6.289eV) + 0.2068049E+00 ( 5.627eV) + 0.1811117E+00 ( 4.928eV) + 0.1801314E+00 ( 4.902eV) + 0.1445516E+00 ( 3.933eV) + 0.1440117E+00 ( 3.919eV) + 0.9256442E-01 ( 2.519eV) + -0.4354998E-01 ( -1.185eV) + -0.8866663E-01 ( -2.413eV) + -0.1337411E+00 ( -3.639eV) + -0.1400935E+00 ( -3.812eV) + -0.1704865E+00 ( -4.639eV) + -0.1709301E+00 ( -4.651eV) + -0.1788955E+00 ( -4.868eV) + -0.2221646E+00 ( -6.045eV) + -0.2579773E+00 ( -7.020eV) + -0.3024182E+00 ( -8.229eV) + -0.3309446E+00 ( -9.006eV) + -0.4258818E+00 ( -11.589eV) + + Total PSPW energy : -0.2087279360E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306093E+01 + main loop : 0.185982E+02 + epilogue : 0.368409E-01 + total : 0.216960E+02 + cputime/step: 0.156287E+00 ( 119 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.145431E+00 0.122211E-02 + dot products : 0.386884E+01 0.325112E-01 + geodesic : 0.319440E+01 0.268437E-01 + ffm_dgemm : 0.732383E+00 0.615448E-02 + fmf_dgemm : 0.255515E+01 0.214718E-01 + m_diagonalize : 0.573025E-01 0.481533E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.420401E+00 0.353278E-02 + local pseudopotentials : 0.595093E-03 0.500078E-05 + non-local pseudopotentials : 0.497383E+01 0.417969E-01 + hartree potentials : 0.180151E-01 0.151388E-03 + ion-ion interaction : 0.147999E+01 0.124369E-01 + structure factors : 0.138430E+00 0.116328E-02 + phase factors : 0.560284E-04 0.470827E-06 + masking and packing : 0.532302E+00 0.447313E-02 + queue fft : 0.554169E+01 0.465688E-01 + queue fft (serial) : 0.296653E+01 0.249289E-01 + queue fft (message passing): 0.209443E+01 0.176002E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:35 2011 <<< + Line search: + step= 0.90 grad=-3.8D-02 hess= 6.2D-02 energy= -208.727936 mode=bracket + new step= 0.31 predicted energy= -208.749398 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.293 > + a2=< -0.033 10.984 -0.004 > + a3=< -1.374 -0.078 9.972 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.626 > + lattice: a= 6.642 b= 10.984 c= 10.066 + alpha= 90.441 beta= 95.317 gamma= 90.852 + omega= 731.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62635027 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087354680E+03 -0.67588E-03 0.10149E+00 + 20 -0.2087366650E+03 -0.11179E-04 0.35469E-04 + 30 -0.2087366901E+03 -0.38121E-06 0.45864E-06 + 40 -0.2087366910E+03 -0.12310E-07 0.25387E-07 + 50 -0.2087366911E+03 -0.65680E-09 0.52778E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087366911E+03 ( -0.99398E+01/ion) + total orbital energy: 0.2239834114E+02 ( 0.46663E+00/electron) + hartree energy : 0.4852351651E+02 ( 0.10109E+01/electron) + exc-corr energy : -0.5255839461E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.1980256357E+03 ( -0.94298E+01/ion) + + kinetic (planewave) : 0.1481356270E+03 ( 0.30862E+01/electron) + V_local (planewave) : -0.1507789403E+03 ( -0.31412E+01/electron) + V_nl (planewave) : -0.4032863974E+01 ( -0.84018E-01/electron) + V_Coul (planewave) : 0.9704703302E+02 ( 0.20218E+01/electron) + V_xc. (planewave) : -0.6797251459E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8487984181E+00 + + orbital energies: + 0.6492562E+00 ( 17.667eV) + 0.5849701E+00 ( 15.918eV) + 0.5840359E+00 ( 15.893eV) + 0.5722134E+00 ( 15.571eV) + 0.5533615E+00 ( 15.058eV) + 0.5361354E+00 ( 14.589eV) + 0.5233495E+00 ( 14.241eV) + 0.5164862E+00 ( 14.054eV) + 0.5047802E+00 ( 13.736eV) + 0.4897940E+00 ( 13.328eV) + 0.4748082E+00 ( 12.920eV) + 0.4740916E+00 ( 12.901eV) + 0.4601464E+00 ( 12.521eV) + 0.4350653E+00 ( 11.839eV) + 0.4330262E+00 ( 11.783eV) + 0.4210932E+00 ( 11.459eV) + 0.4084121E+00 ( 11.114eV) + 0.3955402E+00 ( 10.763eV) + 0.3884046E+00 ( 10.569eV) + 0.3750825E+00 ( 10.207eV) + 0.3608374E+00 ( 9.819eV) + 0.3396242E+00 ( 9.242eV) + 0.3220815E+00 ( 8.764eV) + 0.3177211E+00 ( 8.646eV) + 0.2990646E+00 ( 8.138eV) + 0.2942075E+00 ( 8.006eV) + 0.2928614E+00 ( 7.969eV) + 0.2638336E+00 ( 7.179eV) + 0.2522701E+00 ( 6.865eV) + 0.2306299E+00 ( 6.276eV) + 0.2045537E+00 ( 5.566eV) + 0.1789314E+00 ( 4.869eV) + 0.1771755E+00 ( 4.821eV) + 0.1446390E+00 ( 3.936eV) + 0.1407936E+00 ( 3.831eV) + 0.9150951E-01 ( 2.490eV) + -0.4512121E-01 ( -1.228eV) + -0.9359598E-01 ( -2.547eV) + -0.1398200E+00 ( -3.805eV) + -0.1445821E+00 ( -3.934eV) + -0.1669858E+00 ( -4.544eV) + -0.1732400E+00 ( -4.714eV) + -0.1781465E+00 ( -4.848eV) + -0.2261662E+00 ( -6.154eV) + -0.2589713E+00 ( -7.047eV) + -0.3060988E+00 ( -8.329eV) + -0.3316431E+00 ( -9.025eV) + -0.4272454E+00 ( -11.626eV) + + Total PSPW energy : -0.2087366911E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306061E+01 + main loop : 0.175001E+02 + epilogue : 0.394731E-01 + total : 0.206002E+02 + cputime/step: 0.162038E+00 ( 108 evalulations, 48 linesearches) + + +Time spent doing total step + FFTs : 0.132794E+00 0.122958E-02 + dot products : 0.371967E+01 0.344414E-01 + geodesic : 0.342561E+01 0.317186E-01 + ffm_dgemm : 0.590315E+00 0.546588E-02 + fmf_dgemm : 0.240205E+01 0.222412E-01 + m_diagonalize : 0.562661E-01 0.520982E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.384444E+00 0.355967E-02 + local pseudopotentials : 0.592947E-03 0.549025E-05 + non-local pseudopotentials : 0.456030E+01 0.422250E-01 + hartree potentials : 0.175056E-01 0.162089E-03 + ion-ion interaction : 0.148063E+01 0.137096E-01 + structure factors : 0.133934E+00 0.124013E-02 + phase factors : 0.648499E-04 0.600462E-06 + masking and packing : 0.478924E+00 0.443448E-02 + queue fft : 0.498245E+01 0.461338E-01 + queue fft (serial) : 0.269993E+01 0.249994E-01 + queue fft (message passing): 0.185554E+01 0.171809E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.286 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.377 -0.080 9.988 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.083 + alpha= 90.464 beta= 95.375 gamma= 90.846 + omega= 732.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62596923 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087334992E+03 -0.10459E-03 0.15705E-01 + 20 -0.2087336811E+03 -0.16346E-05 0.51536E-05 + 30 -0.2087336848E+03 -0.54728E-07 0.69937E-07 + 40 -0.2087336849E+03 -0.17934E-08 0.35958E-08 + 50 -0.2087336849E+03 -0.88674E-09 0.16569E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087336849E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2231174059E+02 ( 0.46483E+00/electron) + hartree energy : 0.4861743338E+02 ( 0.10129E+01/electron) + exc-corr energy : -0.5254488600E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1978378270E+03 ( -0.94208E+01/ion) + + kinetic (planewave) : 0.1480665124E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1510313229E+03 ( -0.31465E+01/electron) + V_nl (planewave) : -0.4003594879E+01 ( -0.83408E-01/electron) + V_Coul (planewave) : 0.9723486676E+02 ( 0.20257E+01/electron) + V_xc. (planewave) : -0.6795472081E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8493127161E+00 + + orbital energies: + 0.6487744E+00 ( 17.654eV) + 0.5828739E+00 ( 15.861eV) + 0.5827807E+00 ( 15.858eV) + 0.5705881E+00 ( 15.527eV) + 0.5526556E+00 ( 15.039eV) + 0.5336811E+00 ( 14.522eV) + 0.5220119E+00 ( 14.205eV) + 0.5149155E+00 ( 14.012eV) + 0.5027815E+00 ( 13.681eV) + 0.4888246E+00 ( 13.302eV) + 0.4748324E+00 ( 12.921eV) + 0.4741820E+00 ( 12.903eV) + 0.4577790E+00 ( 12.457eV) + 0.4348463E+00 ( 11.833eV) + 0.4311103E+00 ( 11.731eV) + 0.4207868E+00 ( 11.450eV) + 0.4062628E+00 ( 11.055eV) + 0.3933826E+00 ( 10.705eV) + 0.3883929E+00 ( 10.569eV) + 0.3737345E+00 ( 10.170eV) + 0.3620205E+00 ( 9.851eV) + 0.3380114E+00 ( 9.198eV) + 0.3217274E+00 ( 8.755eV) + 0.3163421E+00 ( 8.608eV) + 0.2991924E+00 ( 8.142eV) + 0.2942694E+00 ( 8.008eV) + 0.2924714E+00 ( 7.959eV) + 0.2639501E+00 ( 7.183eV) + 0.2515859E+00 ( 6.846eV) + 0.2302208E+00 ( 6.265eV) + 0.2035201E+00 ( 5.538eV) + 0.1781417E+00 ( 4.848eV) + 0.1764627E+00 ( 4.802eV) + 0.1447269E+00 ( 3.938eV) + 0.1393513E+00 ( 3.792eV) + 0.9118710E-01 ( 2.481eV) + -0.4578248E-01 ( -1.246eV) + -0.9552680E-01 ( -2.599eV) + -0.1423565E+00 ( -3.874eV) + -0.1460951E+00 ( -3.975eV) + -0.1660603E+00 ( -4.519eV) + -0.1716805E+00 ( -4.672eV) + -0.1802499E+00 ( -4.905eV) + -0.2279501E+00 ( -6.203eV) + -0.2595150E+00 ( -7.062eV) + -0.3075425E+00 ( -8.369eV) + -0.3319314E+00 ( -9.032eV) + -0.4278176E+00 ( -11.642eV) + + Total PSPW energy : -0.2087336849E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304856E+01 + main loop : 0.156672E+02 + epilogue : 0.379591E-01 + total : 0.187537E+02 + cputime/step: 0.164918E+00 ( 95 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.116385E+00 0.122510E-02 + dot products : 0.318795E+01 0.335574E-01 + geodesic : 0.291339E+01 0.306673E-01 + ffm_dgemm : 0.515279E+00 0.542399E-02 + fmf_dgemm : 0.224292E+01 0.236097E-01 + m_diagonalize : 0.491011E-01 0.516854E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335243E+00 0.352888E-02 + local pseudopotentials : 0.597000E-03 0.628421E-05 + non-local pseudopotentials : 0.420514E+01 0.442647E-01 + hartree potentials : 0.150537E-01 0.158461E-03 + ion-ion interaction : 0.147492E+01 0.155255E-01 + structure factors : 0.125148E+00 0.131734E-02 + phase factors : 0.710487E-04 0.747881E-06 + masking and packing : 0.432280E+00 0.455032E-02 + queue fft : 0.442486E+01 0.465775E-01 + queue fft (serial) : 0.236997E+01 0.249471E-01 + queue fft (message passing): 0.166995E+01 0.175784E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.282 > + a2=< -0.032 10.986 -0.007 > + a3=< -1.380 -0.082 10.000 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.095 + alpha= 90.479 beta= 95.414 gamma= 90.842 + omega= 733.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62571401 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087423326E+03 -0.48424E-04 0.70085E-02 + 20 -0.2087424153E+03 -0.73414E-06 0.23331E-05 + 30 -0.2087424169E+03 -0.23233E-07 0.31858E-07 + 40 -0.2087424169E+03 -0.80711E-09 0.15371E-08 + 50 -0.2087424169E+03 -0.57429E-09 0.23383E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087424169E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2225254937E+02 ( 0.46359E+00/electron) + hartree energy : 0.4869193096E+02 ( 0.10144E+01/electron) + exc-corr energy : -0.5253837321E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1977108222E+03 ( -0.94148E+01/ion) + + kinetic (planewave) : 0.1480483933E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1512371674E+03 ( -0.31508E+01/electron) + V_nl (planewave) : -0.3996378395E+01 ( -0.83258E-01/electron) + V_Coul (planewave) : 0.9738386193E+02 ( 0.20288E+01/electron) + V_xc. (planewave) : -0.6794616008E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8496940840E+00 + + orbital energies: + 0.6484936E+00 ( 17.647eV) + 0.5821759E+00 ( 15.842eV) + 0.5815006E+00 ( 15.824eV) + 0.5694189E+00 ( 15.495eV) + 0.5521141E+00 ( 15.024eV) + 0.5322296E+00 ( 14.483eV) + 0.5212744E+00 ( 14.185eV) + 0.5138931E+00 ( 13.984eV) + 0.5008516E+00 ( 13.629eV) + 0.4882480E+00 ( 13.286eV) + 0.4747320E+00 ( 12.918eV) + 0.4741618E+00 ( 12.903eV) + 0.4559746E+00 ( 12.408eV) + 0.4345342E+00 ( 11.824eV) + 0.4298906E+00 ( 11.698eV) + 0.4202050E+00 ( 11.434eV) + 0.4046106E+00 ( 11.010eV) + 0.3918403E+00 ( 10.663eV) + 0.3883798E+00 ( 10.568eV) + 0.3727798E+00 ( 10.144eV) + 0.3626763E+00 ( 9.869eV) + 0.3369953E+00 ( 9.170eV) + 0.3214962E+00 ( 8.748eV) + 0.3154270E+00 ( 8.583eV) + 0.2993663E+00 ( 8.146eV) + 0.2943761E+00 ( 8.010eV) + 0.2920187E+00 ( 7.946eV) + 0.2638169E+00 ( 7.179eV) + 0.2511483E+00 ( 6.834eV) + 0.2297237E+00 ( 6.251eV) + 0.2029401E+00 ( 5.522eV) + 0.1775162E+00 ( 4.830eV) + 0.1761123E+00 ( 4.792eV) + 0.1446079E+00 ( 3.935eV) + 0.1384887E+00 ( 3.768eV) + 0.9105784E-01 ( 2.478eV) + -0.4619787E-01 ( -1.257eV) + -0.9670589E-01 ( -2.632eV) + -0.1439687E+00 ( -3.918eV) + -0.1468578E+00 ( -3.996eV) + -0.1655601E+00 ( -4.505eV) + -0.1703909E+00 ( -4.637eV) + -0.1816307E+00 ( -4.942eV) + -0.2291205E+00 ( -6.235eV) + -0.2598161E+00 ( -7.070eV) + -0.3084099E+00 ( -8.392eV) + -0.3320204E+00 ( -9.035eV) + -0.4281227E+00 ( -11.650eV) + + Total PSPW energy : -0.2087424169E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305927E+01 + main loop : 0.142989E+02 + epilogue : 0.369189E-01 + total : 0.173951E+02 + cputime/step: 0.152116E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113857E+00 0.121125E-02 + dot products : 0.280536E+01 0.298442E-01 + geodesic : 0.264468E+01 0.281349E-01 + ffm_dgemm : 0.498693E+00 0.530525E-02 + fmf_dgemm : 0.198905E+01 0.211601E-01 + m_diagonalize : 0.473621E-01 0.503852E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332051E+00 0.353246E-02 + local pseudopotentials : 0.591040E-03 0.628766E-05 + non-local pseudopotentials : 0.356132E+01 0.378864E-01 + hartree potentials : 0.136693E-01 0.145418E-03 + ion-ion interaction : 0.147611E+01 0.157033E-01 + structure factors : 0.115853E+00 0.123247E-02 + phase factors : 0.567436E-04 0.603656E-06 + masking and packing : 0.429965E+00 0.457410E-02 + queue fft : 0.419831E+01 0.446629E-01 + queue fft (serial) : 0.232325E+01 0.247154E-01 + queue fft (message passing): 0.153000E+01 0.162766E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991109372714 48.00000000000000 8.8906272864619496E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.286 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.377 -0.080 9.988 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.083 + alpha= 90.464 beta= 95.375 gamma= 90.846 + omega= 732.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62596923 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087338107E+03 -0.38956E-04 0.62141E-02 + 20 -0.2087338779E+03 -0.59224E-06 0.19116E-05 + 30 -0.2087338792E+03 -0.17846E-07 0.22986E-07 + 40 -0.2087338793E+03 -0.50140E-09 0.11500E-08 + 50 -0.2087338793E+03 -0.43391E-09 0.17871E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087338793E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2231063245E+02 ( 0.46480E+00/electron) + hartree energy : 0.4859104283E+02 ( 0.10123E+01/electron) + exc-corr energy : -0.5254472472E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1978631172E+03 ( -0.94221E+01/ion) + + kinetic (planewave) : 0.1480647719E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1509798442E+03 ( -0.31454E+01/electron) + V_nl (planewave) : -0.4002007855E+01 ( -0.83375E-01/electron) + V_Coul (planewave) : 0.9718208565E+02 ( 0.20246E+01/electron) + V_xc. (planewave) : -0.6795437301E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8493184289E+00 + + orbital energies: + 0.6487089E+00 ( 17.652eV) + 0.5828448E+00 ( 15.860eV) + 0.5826202E+00 ( 15.854eV) + 0.5704722E+00 ( 15.523eV) + 0.5528374E+00 ( 15.044eV) + 0.5334649E+00 ( 14.516eV) + 0.5219025E+00 ( 14.202eV) + 0.5147410E+00 ( 14.007eV) + 0.5027087E+00 ( 13.680eV) + 0.4888383E+00 ( 13.302eV) + 0.4747773E+00 ( 12.919eV) + 0.4741793E+00 ( 12.903eV) + 0.4578715E+00 ( 12.459eV) + 0.4349329E+00 ( 11.835eV) + 0.4310980E+00 ( 11.731eV) + 0.4207423E+00 ( 11.449eV) + 0.4062253E+00 ( 11.054eV) + 0.3934168E+00 ( 10.705eV) + 0.3883344E+00 ( 10.567eV) + 0.3736862E+00 ( 10.169eV) + 0.3620871E+00 ( 9.853eV) + 0.3379632E+00 ( 9.197eV) + 0.3219088E+00 ( 8.760eV) + 0.3163769E+00 ( 8.609eV) + 0.2992218E+00 ( 8.142eV) + 0.2942828E+00 ( 8.008eV) + 0.2924708E+00 ( 7.959eV) + 0.2638845E+00 ( 7.181eV) + 0.2516154E+00 ( 6.847eV) + 0.2301441E+00 ( 6.263eV) + 0.2036145E+00 ( 5.541eV) + 0.1782173E+00 ( 4.850eV) + 0.1763617E+00 ( 4.799eV) + 0.1447798E+00 ( 3.940eV) + 0.1394279E+00 ( 3.794eV) + 0.9119424E-01 ( 2.482eV) + -0.4594025E-01 ( -1.250eV) + -0.9561160E-01 ( -2.602eV) + -0.1425058E+00 ( -3.878eV) + -0.1460425E+00 ( -3.974eV) + -0.1660647E+00 ( -4.519eV) + -0.1716638E+00 ( -4.671eV) + -0.1801054E+00 ( -4.901eV) + -0.2279094E+00 ( -6.202eV) + -0.2595675E+00 ( -7.063eV) + -0.3076336E+00 ( -8.371eV) + -0.3318200E+00 ( -9.029eV) + -0.4277728E+00 ( -11.640eV) + + Total PSPW energy : -0.2087338793E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306485E+01 + main loop : 0.157941E+02 + epilogue : 0.365999E-01 + total : 0.188955E+02 + cputime/step: 0.164522E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118680E+00 0.123625E-02 + dot products : 0.320550E+01 0.333906E-01 + geodesic : 0.283671E+01 0.295491E-01 + ffm_dgemm : 0.509566E+00 0.530798E-02 + fmf_dgemm : 0.223676E+01 0.232996E-01 + m_diagonalize : 0.482645E-01 0.502755E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338548E+00 0.352654E-02 + local pseudopotentials : 0.664949E-03 0.692656E-05 + non-local pseudopotentials : 0.430422E+01 0.448356E-01 + hartree potentials : 0.152173E-01 0.158514E-03 + ion-ion interaction : 0.147514E+01 0.153661E-01 + structure factors : 0.127031E+00 0.132324E-02 + phase factors : 0.829697E-04 0.864267E-06 + masking and packing : 0.435133E+00 0.453264E-02 + queue fft : 0.448619E+01 0.467311E-01 + queue fft (serial) : 0.240096E+01 0.250100E-01 + queue fft (message passing): 0.169545E+01 0.176610E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.286 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.377 -0.080 9.988 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.083 + alpha= 90.464 beta= 95.375 gamma= 90.846 + omega= 732.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62596923 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087342126E+03 -0.19476E-05 0.48815E-03 + 20 -0.2087342163E+03 -0.44669E-07 0.13685E-06 + 30 -0.2087342164E+03 -0.14436E-08 0.35714E-08 + 40 -0.2087342164E+03 -0.74002E-09 0.19676E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087342164E+03 ( -0.99397E+01/ion) + total orbital energy: 0.2230841332E+02 ( 0.46476E+00/electron) + hartree energy : 0.4853857757E+02 ( 0.10112E+01/electron) + exc-corr energy : -0.5254441132E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.1979133304E+03 ( -0.94244E+01/ion) + + kinetic (planewave) : 0.1480614020E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1508776171E+03 ( -0.31433E+01/electron) + V_nl (planewave) : -0.3998837104E+01 ( -0.83309E-01/electron) + V_Coul (planewave) : 0.9707715514E+02 ( 0.20224E+01/electron) + V_xc. (planewave) : -0.6795368953E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8493299872E+00 + + orbital energies: + 0.6485802E+00 ( 17.649eV) + 0.5827868E+00 ( 15.859eV) + 0.5823034E+00 ( 15.845eV) + 0.5702362E+00 ( 15.517eV) + 0.5532023E+00 ( 15.054eV) + 0.5330373E+00 ( 14.505eV) + 0.5216838E+00 ( 14.196eV) + 0.5143905E+00 ( 13.997eV) + 0.5025641E+00 ( 13.676eV) + 0.4888700E+00 ( 13.303eV) + 0.4746646E+00 ( 12.916eV) + 0.4741741E+00 ( 12.903eV) + 0.4580575E+00 ( 12.464eV) + 0.4351187E+00 ( 11.840eV) + 0.4310798E+00 ( 11.730eV) + 0.4206452E+00 ( 11.446eV) + 0.4061471E+00 ( 11.052eV) + 0.3934821E+00 ( 10.707eV) + 0.3882146E+00 ( 10.564eV) + 0.3735901E+00 ( 10.166eV) + 0.3622215E+00 ( 9.857eV) + 0.3378662E+00 ( 9.194eV) + 0.3222721E+00 ( 8.770eV) + 0.3164451E+00 ( 8.611eV) + 0.2992809E+00 ( 8.144eV) + 0.2943087E+00 ( 8.009eV) + 0.2924684E+00 ( 7.959eV) + 0.2637519E+00 ( 7.177eV) + 0.2516729E+00 ( 6.848eV) + 0.2299895E+00 ( 6.258eV) + 0.2038041E+00 ( 5.546eV) + 0.1783676E+00 ( 4.854eV) + 0.1761589E+00 ( 4.794eV) + 0.1448853E+00 ( 3.943eV) + 0.1395798E+00 ( 3.798eV) + 0.9120794E-01 ( 2.482eV) + -0.4625411E-01 ( -1.259eV) + -0.9578010E-01 ( -2.606eV) + -0.1428052E+00 ( -3.886eV) + -0.1459369E+00 ( -3.971eV) + -0.1660716E+00 ( -4.519eV) + -0.1716302E+00 ( -4.670eV) + -0.1798175E+00 ( -4.893eV) + -0.2278334E+00 ( -6.200eV) + -0.2596727E+00 ( -7.066eV) + -0.3078160E+00 ( -8.376eV) + -0.3316002E+00 ( -9.023eV) + -0.4276846E+00 ( -11.638eV) + + Total PSPW energy : -0.2087342164E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223222E+00 + main loop : 0.125542E+02 + epilogue : 0.374260E-01 + total : 0.128149E+02 + cputime/step: 0.169652E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.925193E-01 0.125026E-02 + dot products : 0.259980E+01 0.351324E-01 + geodesic : 0.232964E+01 0.314816E-01 + ffm_dgemm : 0.398699E+00 0.538782E-02 + fmf_dgemm : 0.176118E+01 0.237998E-01 + m_diagonalize : 0.374022E-01 0.505435E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260678E+00 0.352267E-02 + local pseudopotentials : 0.617027E-03 0.833821E-05 + non-local pseudopotentials : 0.340544E+01 0.460195E-01 + hartree potentials : 0.118558E-01 0.160214E-03 + ion-ion interaction : 0.117959E+01 0.159405E-01 + structure factors : 0.101077E+00 0.136591E-02 + phase factors : 0.720024E-04 0.973006E-06 + masking and packing : 0.343205E+00 0.463791E-02 + queue fft : 0.349517E+01 0.472321E-01 + queue fft (serial) : 0.184947E+01 0.249929E-01 + queue fft (message passing): 0.133591E+01 0.180528E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:03 2011 <<< +warning: line search wanted E= -208.749398 found E= -208.736691 Giving up search, set alpha= 0.04 + + -------- + Step 47 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05624234 5.21924832 3.13813027 + 2 Si 14.0000 4.16878254 5.60728812 7.13237633 + 3 Si 14.0000 1.35031477 9.69285975 4.04862789 + 4 Si 14.0000 3.87471011 1.13367669 6.22187870 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.72709275 7.62592128 8.76986702 + 7 Mg 12.0000 4.49793213 3.20061516 1.50063957 + 8 O 8.0000 0.64412232 8.25392532 1.63460771 + 9 O 8.0000 4.58090256 2.57261112 8.63589889 + 10 O 8.0000 3.64301031 6.72505485 3.86242107 + 11 O 8.0000 1.58201457 4.10148159 6.40808552 + 12 O 8.0000 1.71070323 4.51715942 0.28122176 + 13 O 8.0000 3.51432165 6.30937702 9.98928483 + 14 O 8.0000 1.38681821 1.50848501 2.63260701 + 15 O 8.0000 3.83820667 9.31805143 7.63789958 + 16 O 8.0000 4.42271009 10.51807290 3.57077231 + 17 O 8.0000 0.80231479 0.30846355 6.69973429 + 18 O 8.0000 0.04541968 7.28826634 5.53128662 + 19 O 8.0000 5.17960520 3.53827011 4.73921997 + 20 H 1.0000 4.75620945 8.28034743 4.11145456 + 21 H 1.0000 0.46881543 2.54618901 6.15905204 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.991 > + a= 6.642 b= 10.986 c= 10.086 + alpha= 90.467 beta= 95.385 gamma= 90.845 + omega= 732.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.285 > + a2=< -0.032 10.986 -0.006 > + a3=< -1.378 -0.081 9.991 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.006 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.986 c= 10.086 + alpha= 90.467 beta= 95.385 gamma= 90.845 + omega= 732.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62590551 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087322784E+03 -0.33717E-05 0.85019E-03 + 20 -0.2087322846E+03 -0.67677E-07 0.25009E-06 + 30 -0.2087322847E+03 -0.19887E-08 0.55913E-08 + 40 -0.2087322847E+03 -0.97943E-09 0.22483E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087322847E+03 ( -0.99396E+01/ion) + total orbital energy: 0.2229733086E+02 ( 0.46453E+00/electron) + hartree energy : 0.4863248541E+02 ( 0.10132E+01/electron) + exc-corr energy : -0.5254253025E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.1978062114E+03 ( -0.94193E+01/ion) + + kinetic (planewave) : 0.1480530265E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1510720549E+03 ( -0.31473E+01/electron) + V_nl (planewave) : -0.3997000077E+01 ( -0.83271E-01/electron) + V_Coul (planewave) : 0.9726497082E+02 ( 0.20264E+01/electron) + V_xc. (planewave) : -0.6795161145E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8493963184E+00 + + orbital energies: + 0.6486815E+00 ( 17.652eV) + 0.5826960E+00 ( 15.856eV) + 0.5824029E+00 ( 15.848eV) + 0.5703003E+00 ( 15.519eV) + 0.5525332E+00 ( 15.035eV) + 0.5332987E+00 ( 14.512eV) + 0.5218515E+00 ( 14.200eV) + 0.5147088E+00 ( 14.006eV) + 0.5024469E+00 ( 13.672eV) + 0.4886751E+00 ( 13.298eV) + 0.4748013E+00 ( 12.920eV) + 0.4741887E+00 ( 12.903eV) + 0.4573733E+00 ( 12.446eV) + 0.4348040E+00 ( 11.832eV) + 0.4308060E+00 ( 11.723eV) + 0.4207540E+00 ( 11.449eV) + 0.4059097E+00 ( 11.045eV) + 0.3930345E+00 ( 10.695eV) + 0.3883815E+00 ( 10.568eV) + 0.3735034E+00 ( 10.164eV) + 0.3622147E+00 ( 9.856eV) + 0.3377814E+00 ( 9.192eV) + 0.3216670E+00 ( 8.753eV) + 0.3161240E+00 ( 8.602eV) + 0.2992300E+00 ( 8.143eV) + 0.2942520E+00 ( 8.007eV) + 0.2923975E+00 ( 7.957eV) + 0.2639619E+00 ( 7.183eV) + 0.2514928E+00 ( 6.844eV) + 0.2301342E+00 ( 6.262eV) + 0.2033376E+00 ( 5.533eV) + 0.1780182E+00 ( 4.844eV) + 0.1763626E+00 ( 4.799eV) + 0.1447204E+00 ( 3.938eV) + 0.1391078E+00 ( 3.785eV) + 0.9113147E-01 ( 2.480eV) + -0.4590201E-01 ( -1.249eV) + -0.9585068E-01 ( -2.608eV) + -0.1427881E+00 ( -3.885eV) + -0.1463272E+00 ( -3.982eV) + -0.1659520E+00 ( -4.516eV) + -0.1714049E+00 ( -4.664eV) + -0.1806235E+00 ( -4.915eV) + -0.2282603E+00 ( -6.211eV) + -0.2596190E+00 ( -7.065eV) + -0.3077865E+00 ( -8.375eV) + -0.3319849E+00 ( -9.034eV) + -0.4279203E+00 ( -11.644eV) + + Total PSPW energy : -0.2087322847E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00223 0.00641 -0.00689 ) + 2 Si ( -0.00223 -0.00641 0.00689 ) + 3 Si ( -0.00918 0.00287 0.02761 ) + 4 Si ( 0.00918 -0.00287 -0.02761 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02353 0.01978 0.00847 ) + 7 Mg ( -0.02353 -0.01978 -0.00847 ) + 8 O ( -0.01095 -0.00005 0.00003 ) + 9 O ( 0.01095 0.00005 -0.00003 ) + 10 O ( -0.01288 -0.01379 0.02737 ) + 11 O ( 0.01288 0.01379 -0.02737 ) + 12 O ( 0.01087 0.00134 0.01119 ) + 13 O ( -0.01087 -0.00134 -0.01119 ) + 14 O ( 0.01004 -0.00643 -0.00718 ) + 15 O ( -0.01004 0.00643 0.00718 ) + 16 O ( 0.00345 0.00008 -0.01673 ) + 17 O ( -0.00345 -0.00008 0.01673 ) + 18 O ( 0.01284 0.01746 0.01635 ) + 19 O ( -0.01284 -0.01746 -0.01635 ) + 20 H ( -0.00505 -0.00451 -0.02569 ) + 21 H ( 0.00505 0.00451 0.02569 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.103569E+00 + |F|/nion = 0.493187E-02 + max|Fatom|= 0.332449E-01 ( 1.710eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00216 0.01698 -0.07619 ) + ( 0.01815 0.00810 -0.05252 ) + ( -0.09711 -0.04736 0.08559 ) + =================================================== + |S| = 0.16808E+00 + pressure = 0.319E-01 au + = 0.940E+01 Mbar + = 0.940E+03 GPa + = 0.928E+07 atm + + + dE/da = -0.00223 + dE/db = 0.00808 + dE/dc = 0.09561 + dE/dalpha = 0.53015 + dE/dbeta = 0.64501 + dE/dgamma = -0.11448 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304324E+01 + main loop : 0.169050E+02 + epilogue : 0.364749E-01 + total : 0.199848E+02 + cputime/step: 0.228446E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.117722E+00 0.159084E-02 + dot products : 0.273638E+01 0.369781E-01 + geodesic : 0.226638E+01 0.306268E-01 + ffm_dgemm : 0.395396E+00 0.534320E-02 + fmf_dgemm : 0.172175E+01 0.232668E-01 + m_diagonalize : 0.372729E-01 0.503688E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261301E+00 0.353110E-02 + local pseudopotentials : 0.449586E-02 0.607549E-04 + non-local pseudopotentials : 0.366511E+01 0.495285E-01 + hartree potentials : 0.116928E-01 0.158010E-03 + ion-ion interaction : 0.212584E+01 0.287276E-01 + structure factors : 0.115921E+00 0.156649E-02 + phase factors : 0.648499E-04 0.876349E-06 + masking and packing : 0.352786E+00 0.476738E-02 + queue fft : 0.344644E+01 0.465735E-01 + queue fft (serial) : 0.184981E+01 0.249975E-01 + queue fft (message passing): 0.129793E+01 0.175396E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 47 -208.73228473 1.1D-02 0.29232 0.11764 0.00045 0.00282 4028.1 + ok + + Taking step in negative mode 1 eval=-1.4D+00 grad= 6.3D-02 step=-4.5D-02 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995195152989 48.00000000000000 4.8048470112860286E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.293 > + a2=< -0.033 10.984 -0.004 > + a3=< -1.374 -0.078 9.981 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.626 > + lattice: a= 6.642 b= 10.984 c= 10.075 + alpha= 90.440 beta= 95.305 gamma= 90.853 + omega= 731.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62616634 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087409889E+03 -0.11561E-02 0.20242E+00 + - 10 steepest descent iterations performed + 20 -0.2087430735E+03 -0.15747E-04 0.63173E-04 + 30 -0.2087431151E+03 -0.53564E-06 0.10140E-05 + 40 -0.2087431167E+03 -0.18058E-07 0.58554E-07 + 50 -0.2087431168E+03 -0.66922E-09 0.91101E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087431168E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2239744071E+02 ( 0.46661E+00/electron) + hartree energy : 0.4823232611E+02 ( 0.10048E+01/electron) + exc-corr energy : -0.5253073074E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1983144089E+03 ( -0.94435E+01/ion) + + kinetic (planewave) : 0.1480358691E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1501026011E+03 ( -0.31271E+01/electron) + V_nl (planewave) : -0.4063571234E+01 ( -0.84658E-01/electron) + V_Coul (planewave) : 0.9646465222E+02 ( 0.20097E+01/electron) + V_xc. (planewave) : -0.6793690829E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8487026094E+00 + + orbital energies: + 0.6503515E+00 ( 17.697eV) + 0.5874856E+00 ( 15.986eV) + 0.5837535E+00 ( 15.885eV) + 0.5717637E+00 ( 15.559eV) + 0.5514287E+00 ( 15.005eV) + 0.5395431E+00 ( 14.682eV) + 0.5242988E+00 ( 14.267eV) + 0.5170080E+00 ( 14.069eV) + 0.5067505E+00 ( 13.789eV) + 0.4897823E+00 ( 13.328eV) + 0.4728481E+00 ( 12.867eV) + 0.4700097E+00 ( 12.790eV) + 0.4620562E+00 ( 12.573eV) + 0.4353740E+00 ( 11.847eV) + 0.4317236E+00 ( 11.748eV) + 0.4177121E+00 ( 11.367eV) + 0.4118779E+00 ( 11.208eV) + 0.3973252E+00 ( 10.812eV) + 0.3863531E+00 ( 10.513eV) + 0.3768906E+00 ( 10.256eV) + 0.3568048E+00 ( 9.709eV) + 0.3420982E+00 ( 9.309eV) + 0.3210340E+00 ( 8.736eV) + 0.3183893E+00 ( 8.664eV) + 0.2966425E+00 ( 8.072eV) + 0.2900583E+00 ( 7.893eV) + 0.2895609E+00 ( 7.879eV) + 0.2611563E+00 ( 7.106eV) + 0.2527037E+00 ( 6.876eV) + 0.2290879E+00 ( 6.234eV) + 0.2060695E+00 ( 5.607eV) + 0.1806233E+00 ( 4.915eV) + 0.1800235E+00 ( 4.899eV) + 0.1428505E+00 ( 3.887eV) + 0.1412341E+00 ( 3.843eV) + 0.9208521E-01 ( 2.506eV) + -0.4439252E-01 ( -1.208eV) + -0.9178808E-01 ( -2.498eV) + -0.1361106E+00 ( -3.704eV) + -0.1419219E+00 ( -3.862eV) + -0.1713814E+00 ( -4.664eV) + -0.1722828E+00 ( -4.688eV) + -0.1822301E+00 ( -4.959eV) + -0.2242723E+00 ( -6.103eV) + -0.2606838E+00 ( -7.094eV) + -0.3032390E+00 ( -8.252eV) + -0.3317946E+00 ( -9.029eV) + -0.4259408E+00 ( -11.591eV) + + Total PSPW energy : -0.2087431168E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306152E+01 + main loop : 0.185613E+02 + epilogue : 0.378339E-01 + total : 0.216606E+02 + cputime/step: 0.155977E+00 ( 119 evalulations, 49 linesearches) + + +Time spent doing total step + FFTs : 0.144940E+00 0.121798E-02 + dot products : 0.384250E+01 0.322899E-01 + geodesic : 0.321038E+01 0.269779E-01 + ffm_dgemm : 0.731275E+00 0.614517E-02 + fmf_dgemm : 0.256426E+01 0.215484E-01 + m_diagonalize : 0.574350E-01 0.482647E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.419591E+00 0.352597E-02 + local pseudopotentials : 0.575066E-03 0.483248E-05 + non-local pseudopotentials : 0.495345E+01 0.416256E-01 + hartree potentials : 0.178046E-01 0.149619E-03 + ion-ion interaction : 0.147468E+01 0.123923E-01 + structure factors : 0.139050E+00 0.116849E-02 + phase factors : 0.529289E-04 0.444781E-06 + masking and packing : 0.529972E+00 0.445355E-02 + queue fft : 0.553083E+01 0.464775E-01 + queue fft (serial) : 0.296370E+01 0.249050E-01 + queue fft (message passing): 0.208611E+01 0.175304E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:45 2011 <<< + Line search: + step= 0.19 grad=-1.3D-01 hess= 3.7D-01 energy= -208.743117 mode=accept + new step= 0.19 predicted energy= -208.743117 + + -------- + Step 48 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06298843 5.23028622 3.11097244 + 2 Si 14.0000 4.16514897 5.59725670 7.15879066 + 3 Si 14.0000 1.32446120 9.66299422 4.16558680 + 4 Si 14.0000 3.90367619 1.16454870 6.10417630 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.75450388 7.65816737 8.75558072 + 7 Mg 12.0000 4.47363352 3.16937555 1.51418238 + 8 O 8.0000 0.70305527 8.24527409 1.66401740 + 9 O 8.0000 4.52508212 2.58226883 8.60574570 + 10 O 8.0000 3.64126981 6.68554492 3.83807989 + 11 O 8.0000 1.58686758 4.14199800 6.43168321 + 12 O 8.0000 1.69548691 4.49849632 0.23117545 + 13 O 8.0000 3.53265048 6.32904660 10.03858764 + 14 O 8.0000 1.43430087 1.44499111 2.68170475 + 15 O 8.0000 3.79383652 9.38255181 7.58805834 + 16 O 8.0000 4.47158133 10.47758770 3.49285340 + 17 O 8.0000 0.75655606 0.34995522 6.77690969 + 18 O 8.0000 0.05277679 7.29738866 5.57765618 + 19 O 8.0000 5.17536060 3.53015426 4.69210692 + 20 H 1.0000 4.65948922 8.23075407 3.96157635 + 21 H 1.0000 0.56864817 2.59678885 6.30818674 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.079 0.293 > + a2=< -0.033 10.984 -0.004 > + a3=< -1.374 -0.078 9.981 > + a= 6.642 b= 10.984 c= 10.075 + alpha= 90.440 beta= 95.305 gamma= 90.853 + omega= 731.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.003 0.130 > b2=< 0.007 0.572 0.005 > b3=< -0.028 0.000 0.626 > @@ -49157,7 +58538,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:15:45 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -49217,20 +58598,936 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.080 0.297 > - a2=< -0.033 10.984 -0.003 > - a3=< -1.371 -0.077 9.970 > - reciprocal: b1=< 0.941 0.003 0.129 > + lattice: a1=< 6.635 -0.079 0.293 > + a2=< -0.033 10.984 -0.004 > + a3=< -1.374 -0.078 9.981 > + reciprocal: b1=< 0.941 0.003 0.130 > b2=< 0.007 0.572 0.005 > b3=< -0.028 0.000 0.626 > - lattice: a= 6.641 b= 10.984 c= 10.064 - alpha= 90.428 beta= 95.261 gamma= 90.861 - omega= 731.0 + lattice: a= 6.642 b= 10.984 c= 10.075 + alpha= 90.440 beta= 95.305 gamma= 90.853 + omega= 731.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62616634 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087431168E+03 -0.27264E-09 0.86501E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087431168E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2239744055E+02 ( 0.46661E+00/electron) + hartree energy : 0.4823232591E+02 ( 0.10048E+01/electron) + exc-corr energy : -0.5253073061E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1983144089E+03 ( -0.94435E+01/ion) + + kinetic (planewave) : 0.1480358684E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1501025997E+03 ( -0.31271E+01/electron) + V_nl (planewave) : -0.4063571920E+01 ( -0.84658E-01/electron) + V_Coul (planewave) : 0.9646465182E+02 ( 0.20097E+01/electron) + V_xc. (planewave) : -0.6793690812E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8487026098E+00 + + orbital energies: + 0.6503515E+00 ( 17.697eV) + 0.5874856E+00 ( 15.986eV) + 0.5837535E+00 ( 15.885eV) + 0.5717637E+00 ( 15.559eV) + 0.5514287E+00 ( 15.005eV) + 0.5395431E+00 ( 14.682eV) + 0.5242988E+00 ( 14.267eV) + 0.5170080E+00 ( 14.069eV) + 0.5067505E+00 ( 13.789eV) + 0.4897823E+00 ( 13.328eV) + 0.4728481E+00 ( 12.867eV) + 0.4700097E+00 ( 12.790eV) + 0.4620562E+00 ( 12.573eV) + 0.4353740E+00 ( 11.847eV) + 0.4317235E+00 ( 11.748eV) + 0.4177121E+00 ( 11.367eV) + 0.4118778E+00 ( 11.208eV) + 0.3973252E+00 ( 10.812eV) + 0.3863531E+00 ( 10.513eV) + 0.3768906E+00 ( 10.256eV) + 0.3568048E+00 ( 9.709eV) + 0.3420982E+00 ( 9.309eV) + 0.3210340E+00 ( 8.736eV) + 0.3183893E+00 ( 8.664eV) + 0.2966425E+00 ( 8.072eV) + 0.2900583E+00 ( 7.893eV) + 0.2895609E+00 ( 7.879eV) + 0.2611563E+00 ( 7.106eV) + 0.2527037E+00 ( 6.876eV) + 0.2290879E+00 ( 6.234eV) + 0.2060695E+00 ( 5.607eV) + 0.1806233E+00 ( 4.915eV) + 0.1800235E+00 ( 4.899eV) + 0.1428506E+00 ( 3.887eV) + 0.1412341E+00 ( 3.843eV) + 0.9208523E-01 ( 2.506eV) + -0.4439252E-01 ( -1.208eV) + -0.9178810E-01 ( -2.498eV) + -0.1361106E+00 ( -3.704eV) + -0.1419219E+00 ( -3.862eV) + -0.1713814E+00 ( -4.664eV) + -0.1722829E+00 ( -4.688eV) + -0.1822301E+00 ( -4.959eV) + -0.2242723E+00 ( -6.103eV) + -0.2606838E+00 ( -7.094eV) + -0.3032390E+00 ( -8.252eV) + -0.3317946E+00 ( -9.029eV) + -0.4259408E+00 ( -11.591eV) + + Total PSPW energy : -0.2087431168E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01303 0.00213 -0.01372 ) + 2 Si ( 0.01303 -0.00213 0.01372 ) + 3 Si ( -0.01213 0.01336 0.00803 ) + 4 Si ( 0.01213 -0.01336 -0.00803 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02316 0.01757 0.02580 ) + 7 Mg ( -0.02316 -0.01757 -0.02580 ) + 8 O ( -0.00743 0.00195 0.01488 ) + 9 O ( 0.00743 -0.00195 -0.01488 ) + 10 O ( -0.00241 -0.00041 0.05356 ) + 11 O ( 0.00241 0.00041 -0.05356 ) + 12 O ( 0.01020 0.01163 0.02401 ) + 13 O ( -0.01020 -0.01163 -0.02401 ) + 14 O ( 0.02103 0.00767 -0.00882 ) + 15 O ( -0.02103 -0.00767 0.00882 ) + 16 O ( -0.01059 0.02502 0.02791 ) + 17 O ( 0.01059 -0.02502 -0.02791 ) + 18 O ( -0.01409 -0.01239 0.00452 ) + 19 O ( 0.01409 0.01239 -0.00452 ) + 20 H ( 0.00056 0.00166 -0.03363 ) + 21 H ( -0.00056 -0.00166 0.03363 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.140269E+00 + |F|/nion = 0.667948E-02 + max|Fatom|= 0.536149E-01 ( 2.757eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.00678 0.02453 -0.06937 ) + ( 0.03147 0.00061 -0.04774 ) + ( -0.08227 -0.04237 0.10620 ) + =================================================== + |S| = 0.16904E+00 + pressure = 0.379E-01 au + = 0.111E+02 Mbar + = 0.111E+04 GPa + = 0.110E+08 atm + + + dE/da = 0.00276 + dE/db = 0.00055 + dE/dc = 0.11504 + dE/dalpha = 0.47895 + dE/dbeta = 0.54790 + dE/dgamma = -0.20438 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223393E+00 + main loop : 0.568063E+01 + epilogue : 0.357680E-01 + total : 0.593979E+01 + cputime/step: 0.113613E+01 ( 5 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.344748E-01 0.689497E-02 + dot products : 0.364428E+00 0.728856E-01 + geodesic : 0.541337E-01 0.108267E-01 + ffm_dgemm : 0.140300E-01 0.280600E-02 + fmf_dgemm : 0.495636E-01 0.991273E-02 + m_diagonalize : 0.239086E-02 0.478172E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176270E-01 0.352540E-02 + local pseudopotentials : 0.443006E-02 0.886011E-03 + non-local pseudopotentials : 0.597811E+00 0.119562E+00 + hartree potentials : 0.800133E-03 0.160027E-03 + ion-ion interaction : 0.123860E+01 0.247721E+00 + structure factors : 0.327826E-01 0.655651E-02 + phase factors : 0.679493E-04 0.135899E-04 + masking and packing : 0.500131E-01 0.100026E-01 + queue fft : 0.241170E+00 0.482341E-01 + queue fft (serial) : 0.125550E+00 0.251101E-01 + queue fft (message passing): 0.937080E-01 0.187416E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -208.74311676 -1.1D-02 0.53790 0.16029 0.00592 0.01783 4055.7 + + + Taking step in negative mode 1 eval=-1.4D+00 grad= 1.1D-01 step=-7.6D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970958223005 48.00000000000000 2.9041776994631618E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.634 -0.082 0.315 > + a2=< -0.035 10.984 0.002 > + a3=< -1.363 -0.070 9.913 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.007 0.572 0.005 > + b3=< -0.030 0.000 0.630 > + lattice: a= 6.642 b= 10.984 c= 10.006 + alpha= 90.362 beta= 95.107 gamma= 90.889 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62745336 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087358671E+03 -0.72825E-04 0.12437E-01 + 20 -0.2087360037E+03 -0.11817E-05 0.41534E-05 + 30 -0.2087360062E+03 -0.30980E-07 0.50986E-07 + 40 -0.2087360063E+03 -0.47444E-09 0.14268E-08 + 50 -0.2087360063E+03 -0.21443E-09 0.12718E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087360063E+03 ( -0.99398E+01/ion) + total orbital energy: 0.2270109194E+02 ( 0.47294E+00/electron) + hartree energy : 0.4798136648E+02 ( 0.99961E+00/electron) + exc-corr energy : -0.5259592646E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.1988805413E+03 ( -0.94705E+01/ion) + + kinetic (planewave) : 0.1483360184E+03 ( 0.30903E+01/electron) + V_local (planewave) : -0.1494664369E+03 ( -0.31139E+01/electron) + V_nl (planewave) : -0.4110486486E+01 ( -0.85635E-01/electron) + V_Coul (planewave) : 0.9596273296E+02 ( 0.19992E+01/electron) + V_xc. (planewave) : -0.6802073601E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8469617010E+00 + + orbital energies: + 0.6540776E+00 ( 17.798eV) + 0.5928639E+00 ( 16.133eV) + 0.5871883E+00 ( 15.978eV) + 0.5752781E+00 ( 15.654eV) + 0.5551804E+00 ( 15.107eV) + 0.5436405E+00 ( 14.793eV) + 0.5293591E+00 ( 14.405eV) + 0.5208553E+00 ( 14.173eV) + 0.5112880E+00 ( 13.913eV) + 0.4951155E+00 ( 13.473eV) + 0.4739491E+00 ( 12.897eV) + 0.4721147E+00 ( 12.847eV) + 0.4666323E+00 ( 12.698eV) + 0.4383158E+00 ( 11.927eV) + 0.4347906E+00 ( 11.831eV) + 0.4222729E+00 ( 11.491eV) + 0.4154888E+00 ( 11.306eV) + 0.4015658E+00 ( 10.927eV) + 0.3891768E+00 ( 10.590eV) + 0.3792845E+00 ( 10.321eV) + 0.3585356E+00 ( 9.756eV) + 0.3452126E+00 ( 9.394eV) + 0.3242432E+00 ( 8.823eV) + 0.3212813E+00 ( 8.743eV) + 0.2985254E+00 ( 8.123eV) + 0.2926261E+00 ( 7.963eV) + 0.2919462E+00 ( 7.944eV) + 0.2641244E+00 ( 7.187eV) + 0.2561525E+00 ( 6.970eV) + 0.2305965E+00 ( 6.275eV) + 0.2089256E+00 ( 5.685eV) + 0.1839246E+00 ( 5.005eV) + 0.1815391E+00 ( 4.940eV) + 0.1466767E+00 ( 3.991eV) + 0.1446538E+00 ( 3.936eV) + 0.9527301E-01 ( 2.593eV) + -0.4116571E-01 ( -1.120eV) + -0.8819892E-01 ( -2.400eV) + -0.1317378E+00 ( -3.585eV) + -0.1400004E+00 ( -3.810eV) + -0.1695558E+00 ( -4.614eV) + -0.1697498E+00 ( -4.619eV) + -0.1789499E+00 ( -4.870eV) + -0.2214730E+00 ( -6.027eV) + -0.2585482E+00 ( -7.036eV) + -0.3011004E+00 ( -8.193eV) + -0.3284457E+00 ( -8.938eV) + -0.4232031E+00 ( -11.516eV) + + Total PSPW energy : -0.2087360063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306063E+01 + main loop : 0.157328E+02 + epilogue : 0.404370E-01 + total : 0.188338E+02 + cputime/step: 0.162193E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120088E+00 0.123802E-02 + dot products : 0.318246E+01 0.328088E-01 + geodesic : 0.286321E+01 0.295177E-01 + ffm_dgemm : 0.500112E+00 0.515579E-02 + fmf_dgemm : 0.221248E+01 0.228091E-01 + m_diagonalize : 0.487208E-01 0.502277E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341979E+00 0.352556E-02 + local pseudopotentials : 0.659943E-03 0.680353E-05 + non-local pseudopotentials : 0.423301E+01 0.436393E-01 + hartree potentials : 0.149186E-01 0.153800E-03 + ion-ion interaction : 0.147731E+01 0.152300E-01 + structure factors : 0.125924E+00 0.129818E-02 + phase factors : 0.619888E-04 0.639060E-06 + masking and packing : 0.441825E+00 0.455490E-02 + queue fft : 0.449261E+01 0.463156E-01 + queue fft (serial) : 0.241434E+01 0.248901E-01 + queue fft (message passing): 0.168978E+01 0.174204E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:10 2011 <<< + Line search: + step= 0.90 grad=-1.8D-02 hess= 2.9D-02 energy= -208.736006 mode=bracket + new step= 0.31 predicted energy= -208.745932 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.080 0.301 > + a2=< -0.034 10.984 -0.002 > + a3=< -1.370 -0.075 9.957 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.627 > + lattice: a= 6.642 b= 10.984 c= 10.051 + alpha= 90.413 beta= 95.236 gamma= 90.865 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62661841 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087384196E+03 -0.34302E-04 0.52990E-02 + 20 -0.2087384826E+03 -0.55277E-06 0.18877E-05 + 30 -0.2087384838E+03 -0.14753E-07 0.24291E-07 + 40 -0.2087384838E+03 -0.83003E-09 0.60081E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:16:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087384838E+03 ( -0.99399E+01/ion) + total orbital energy: 0.2250213860E+02 ( 0.46879E+00/electron) + hartree energy : 0.4814147270E+02 ( 0.10029E+01/electron) + exc-corr energy : -0.5255272614E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.1985115836E+03 ( -0.94529E+01/ion) + + kinetic (planewave) : 0.1481330266E+03 ( 0.30861E+01/electron) + V_local (planewave) : -0.1498723903E+03 ( -0.31223E+01/electron) + V_nl (planewave) : -0.4076283044E+01 ( -0.84923E-01/electron) + V_Coul (planewave) : 0.9628294540E+02 ( 0.20059E+01/electron) + V_xc. (planewave) : -0.6796516002E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8480950594E+00 + + orbital energies: + 0.6515727E+00 ( 17.730eV) + 0.5892184E+00 ( 16.034eV) + 0.5848597E+00 ( 15.915eV) + 0.5729571E+00 ( 15.591eV) + 0.5526981E+00 ( 15.040eV) + 0.5410039E+00 ( 14.722eV) + 0.5259689E+00 ( 14.312eV) + 0.5184380E+00 ( 14.108eV) + 0.5083333E+00 ( 13.833eV) + 0.4916232E+00 ( 13.378eV) + 0.4731507E+00 ( 12.875eV) + 0.4707610E+00 ( 12.810eV) + 0.4636466E+00 ( 12.617eV) + 0.4364323E+00 ( 11.876eV) + 0.4328060E+00 ( 11.777eV) + 0.4193311E+00 ( 11.411eV) + 0.4133290E+00 ( 11.247eV) + 0.3988893E+00 ( 10.854eV) + 0.3872888E+00 ( 10.539eV) + 0.3776817E+00 ( 10.277eV) + 0.3573758E+00 ( 9.725eV) + 0.3432928E+00 ( 9.342eV) + 0.3221517E+00 ( 8.766eV) + 0.3194092E+00 ( 8.692eV) + 0.2973197E+00 ( 8.091eV) + 0.2906385E+00 ( 7.909eV) + 0.2906121E+00 ( 7.908eV) + 0.2621935E+00 ( 7.135eV) + 0.2539834E+00 ( 6.911eV) + 0.2296610E+00 ( 6.249eV) + 0.2069617E+00 ( 5.632eV) + 0.1818969E+00 ( 4.950eV) + 0.1804542E+00 ( 4.910eV) + 0.1441215E+00 ( 3.922eV) + 0.1424806E+00 ( 3.877eV) + 0.9316705E-01 ( 2.535eV) + -0.4327939E-01 ( -1.178eV) + -0.9055076E-01 ( -2.464eV) + -0.1345991E+00 ( -3.663eV) + -0.1412704E+00 ( -3.844eV) + -0.1707931E+00 ( -4.648eV) + -0.1714461E+00 ( -4.665eV) + -0.1811406E+00 ( -4.929eV) + -0.2233269E+00 ( -6.077eV) + -0.2599919E+00 ( -7.075eV) + -0.3025348E+00 ( -8.232eV) + -0.3306782E+00 ( -8.998eV) + -0.4250287E+00 ( -11.566eV) + + Total PSPW energy : -0.2087384838E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304886E+01 + main loop : 0.133791E+02 + epilogue : 0.367620E-01 + total : 0.164648E+02 + cputime/step: 0.163160E+00 ( 82 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.100744E+00 0.122858E-02 + dot products : 0.266038E+01 0.324437E-01 + geodesic : 0.240141E+01 0.292855E-01 + ffm_dgemm : 0.453491E+00 0.553038E-02 + fmf_dgemm : 0.197270E+01 0.240573E-01 + m_diagonalize : 0.437922E-01 0.534052E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.288981E+00 0.352416E-02 + local pseudopotentials : 0.574827E-03 0.701009E-05 + non-local pseudopotentials : 0.360059E+01 0.439096E-01 + hartree potentials : 0.132940E-01 0.162122E-03 + ion-ion interaction : 0.118004E+01 0.143907E-01 + structure factors : 0.103693E+00 0.126454E-02 + phase factors : 0.600815E-04 0.732701E-06 + masking and packing : 0.375854E+00 0.458358E-02 + queue fft : 0.380777E+01 0.464363E-01 + queue fft (serial) : 0.204039E+01 0.248828E-01 + queue fft (message passing): 0.143914E+01 0.175504E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:16:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:16:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.295 > + a2=< -0.033 10.984 -0.003 > + a3=< -1.373 -0.077 9.975 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.007 0.572 0.005 > + b3=< -0.028 0.000 0.626 > + lattice: a= 6.642 b= 10.984 c= 10.069 + alpha= 90.434 beta= 95.288 gamma= 90.856 + omega= 731.4 density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62627440 + madelung= 1.62627983 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -49245,444 +59542,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:18 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:16:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087505254E+03 -0.35067E-09 0.32840E-12 + 10 -0.2087427559E+03 -0.58726E-05 0.85946E-03 + 20 -0.2087427668E+03 -0.98102E-07 0.33776E-06 + 30 -0.2087427670E+03 -0.25918E-08 0.43886E-08 + 40 -0.2087427670E+03 -0.78433E-09 0.50437E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:16:42 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087505254E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2239713708E+02 ( 0.46661E+00/electron) - hartree energy : 0.4863753014E+02 ( 0.10133E+01/electron) - exc-corr energy : -0.5256009915E+02 ( -0.10950E+01/electron) - ion-ion energy : -0.1979254753E+03 ( -0.94250E+01/ion) + total energy : -0.2087427670E+03 ( -0.99401E+01/ion) + total orbital energy: 0.2242329385E+02 ( 0.46715E+00/electron) + hartree energy : 0.4821008315E+02 ( 0.10044E+01/electron) + exc-corr energy : -0.5253631508E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.1983637468E+03 ( -0.94459E+01/ion) - kinetic (planewave) : 0.1481997529E+03 ( 0.30875E+01/electron) - V_local (planewave) : -0.1509840416E+03 ( -0.31455E+01/electron) - V_nl (planewave) : -0.4118192355E+01 ( -0.85796E-01/electron) - V_Coul (planewave) : 0.9727506028E+02 ( 0.20266E+01/electron) - V_xc. (planewave) : -0.6797544215E+02 ( -0.14162E+01/electron) - Virial Coefficient : -0.8488719675E+00 + kinetic (planewave) : 0.1480610488E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1500468909E+03 ( -0.31260E+01/electron) + V_nl (planewave) : -0.4066946146E+01 ( -0.84728E-01/electron) + V_Coul (planewave) : 0.9642016629E+02 ( 0.20088E+01/electron) + V_xc. (planewave) : -0.6794408415E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8485537281E+00 orbital energies: - 0.6553209E+00 ( 17.832eV) - 0.5885465E+00 ( 16.015eV) - 0.5815662E+00 ( 15.825eV) - 0.5664425E+00 ( 15.414eV) - 0.5547429E+00 ( 15.095eV) - 0.5388694E+00 ( 14.663eV) - 0.5235772E+00 ( 14.247eV) - 0.5170253E+00 ( 14.069eV) - 0.5045539E+00 ( 13.730eV) - 0.4916840E+00 ( 13.380eV) - 0.4701680E+00 ( 12.794eV) - 0.4693156E+00 ( 12.771eV) - 0.4630246E+00 ( 12.600eV) - 0.4336078E+00 ( 11.799eV) - 0.4336054E+00 ( 11.799eV) - 0.4216226E+00 ( 11.473eV) - 0.4118569E+00 ( 11.207eV) - 0.3992747E+00 ( 10.865eV) - 0.3882190E+00 ( 10.564eV) - 0.3773094E+00 ( 10.267eV) - 0.3562462E+00 ( 9.694eV) - 0.3394667E+00 ( 9.237eV) - 0.3235191E+00 ( 8.803eV) - 0.3177442E+00 ( 8.646eV) - 0.2981260E+00 ( 8.112eV) - 0.2898072E+00 ( 7.886eV) - 0.2883298E+00 ( 7.846eV) - 0.2627711E+00 ( 7.150eV) - 0.2537595E+00 ( 6.905eV) - 0.2285227E+00 ( 6.218eV) - 0.2054588E+00 ( 5.591eV) - 0.1829215E+00 ( 4.978eV) - 0.1772460E+00 ( 4.823eV) - 0.1435818E+00 ( 3.907eV) - 0.1407281E+00 ( 3.829eV) - 0.8759492E-01 ( 2.384eV) - -0.4152349E-01 ( -1.130eV) - -0.9167448E-01 ( -2.495eV) - -0.1366321E+00 ( -3.718eV) - -0.1425417E+00 ( -3.879eV) - -0.1722937E+00 ( -4.688eV) - -0.1724843E+00 ( -4.694eV) - -0.1822302E+00 ( -4.959eV) - -0.2221311E+00 ( -6.045eV) - -0.2607070E+00 ( -7.094eV) - -0.3064064E+00 ( -8.338eV) - -0.3315946E+00 ( -9.023eV) - -0.4273692E+00 ( -11.629eV) - - Total PSPW energy : -0.2087505254E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01000 0.00204 -0.02101 ) - 2 Si ( 0.01000 -0.00204 0.02101 ) - 3 Si ( -0.01359 0.00357 -0.01324 ) - 4 Si ( 0.01359 -0.00357 0.01324 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01283 0.01746 0.02478 ) - 7 Mg ( -0.01283 -0.01746 -0.02478 ) - 8 O ( -0.00480 -0.00156 0.00244 ) - 9 O ( 0.00480 0.00156 -0.00244 ) - 10 O ( 0.00317 -0.00348 0.04599 ) - 11 O ( -0.00317 0.00348 -0.04599 ) - 12 O ( -0.00881 0.01781 0.02476 ) - 13 O ( 0.00881 -0.01781 -0.02476 ) - 14 O ( 0.01729 -0.00283 -0.01549 ) - 15 O ( -0.01729 0.00283 0.01549 ) - 16 O ( -0.00130 0.00146 -0.01631 ) - 17 O ( 0.00130 -0.00146 0.01631 ) - 18 O ( -0.01879 -0.02442 0.00896 ) - 19 O ( 0.01879 0.02442 -0.00896 ) - 20 H ( 0.00558 0.00855 -0.03659 ) - 21 H ( -0.00558 -0.00855 0.03659 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.130139E+00 - |F|/nion = 0.619709E-02 - max|Fatom|= 0.462295E-01 ( 2.377eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00082 0.02371 -0.06275 ) - ( 0.03020 -0.00177 -0.04721 ) - ( -0.07374 -0.04186 0.10041 ) - =================================================== - |S| = 0.15785E+00 - pressure = 0.332E-01 au - = 0.975E+01 Mbar - = 0.975E+03 GPa - = 0.963E+07 atm - - - dE/da = -0.00284 - dE/db = -0.00183 - dE/dc = 0.10838 - dE/dalpha = 0.47301 - dE/dbeta = 0.48948 - dE/dgamma = -0.19609 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.228926E+00 - main loop : 0.562959E+01 - epilogue : 0.391030E-01 - total : 0.589762E+01 - cputime/step: 0.140740E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.340240E-01 0.850600E-02 - dot products : 0.350218E+00 0.875545E-01 - geodesic : 0.427797E-01 0.106949E-01 - ffm_dgemm : 0.142541E-01 0.356352E-02 - fmf_dgemm : 0.392375E-01 0.980937E-02 - m_diagonalize : 0.236988E-02 0.592470E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142372E-01 0.355929E-02 - local pseudopotentials : 0.488114E-02 0.122029E-02 - non-local pseudopotentials : 0.569314E+00 0.142329E+00 - hartree potentials : 0.623226E-03 0.155807E-03 - ion-ion interaction : 0.125432E+01 0.313580E+00 - structure factors : 0.343909E-01 0.859773E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.469646E-01 0.117412E-01 - queue fft : 0.182402E+00 0.456004E-01 - queue fft (serial) : 0.101379E+00 0.253447E-01 - queue fft (message passing): 0.665069E-01 0.166267E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:47:24 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 44 -208.75052539 -8.1D-03 0.45445 0.15050 0.00401 0.01772 3403.9 - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974499207016 48.00000000000000 2.5500792983734755E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.315 > - a2=< -0.036 10.985 0.003 > - a3=< -1.361 -0.070 9.914 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.630 > - lattice: a= 6.642 b= 10.985 c= 10.007 - alpha= 90.356 beta= 95.095 gamma= 90.902 - omega= 727.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62733434 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087480263E+03 -0.60533E-03 0.10194E+00 - 20 -0.2087491759E+03 -0.10437E-04 0.39988E-04 - 30 -0.2087491981E+03 -0.29381E-06 0.43819E-06 - 40 -0.2087491987E+03 -0.60777E-08 0.15763E-07 - 50 -0.2087491987E+03 -0.80698E-09 0.22667E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:47:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087491987E+03 ( -0.99404E+01/ion) - total orbital energy: 0.2265730506E+02 ( 0.47203E+00/electron) - hartree energy : 0.4844913175E+02 ( 0.10094E+01/electron) - exc-corr energy : -0.5261654906E+02 ( -0.10962E+01/electron) - ion-ion energy : -0.1983886289E+03 ( -0.94471E+01/ion) - - kinetic (planewave) : 0.1484964452E+03 ( 0.30937E+01/electron) - V_local (planewave) : -0.1504775251E+03 ( -0.31349E+01/electron) - V_nl (planewave) : -0.4212072580E+01 ( -0.87752E-01/electron) - V_Coul (planewave) : 0.9689826350E+02 ( 0.20187E+01/electron) - V_xc. (planewave) : -0.6804780595E+02 ( -0.14177E+01/electron) - Virial Coefficient : -0.8474219027E+00 - - orbital energies: - 0.6647361E+00 ( 18.089eV) - 0.5964609E+00 ( 16.231eV) - 0.5839174E+00 ( 15.889eV) - 0.5656625E+00 ( 15.393eV) - 0.5597770E+00 ( 15.232eV) - 0.5431768E+00 ( 14.781eV) - 0.5269521E+00 ( 14.339eV) - 0.5191377E+00 ( 14.127eV) - 0.5074637E+00 ( 13.809eV) - 0.4988252E+00 ( 13.574eV) - 0.4704940E+00 ( 12.803eV) - 0.4684354E+00 ( 12.747eV) - 0.4674625E+00 ( 12.720eV) - 0.4366390E+00 ( 11.882eV) - 0.4350676E+00 ( 11.839eV) - 0.4239560E+00 ( 11.537eV) - 0.4170676E+00 ( 11.349eV) - 0.4032804E+00 ( 10.974eV) - 0.3880064E+00 ( 10.558eV) - 0.3795959E+00 ( 10.329eV) - 0.3542497E+00 ( 9.640eV) - 0.3426100E+00 ( 9.323eV) - 0.3270314E+00 ( 8.899eV) - 0.3196776E+00 ( 8.699eV) - 0.2987710E+00 ( 8.130eV) - 0.2914445E+00 ( 7.931eV) - 0.2892852E+00 ( 7.872eV) - 0.2628136E+00 ( 7.152eV) - 0.2575885E+00 ( 7.009eV) - 0.2268156E+00 ( 6.172eV) - 0.2097524E+00 ( 5.708eV) - 0.1856095E+00 ( 5.051eV) - 0.1799417E+00 ( 4.897eV) - 0.1472974E+00 ( 4.008eV) - 0.1457134E+00 ( 3.965eV) - 0.8955103E-01 ( 2.437eV) - -0.3599561E-01 ( -0.979eV) - -0.8790147E-01 ( -2.392eV) - -0.1306367E+00 ( -3.555eV) - -0.1386225E+00 ( -3.772eV) - -0.1679209E+00 ( -4.569eV) - -0.1752509E+00 ( -4.769eV) - -0.1838534E+00 ( -5.003eV) - -0.2187037E+00 ( -5.951eV) - -0.2601043E+00 ( -7.078eV) - -0.3045652E+00 ( -8.288eV) - -0.3277810E+00 ( -8.919eV) - -0.4242784E+00 ( -11.545eV) - - Total PSPW energy : -0.2087491987E+03 + 0.6506843E+00 ( 17.706eV) + 0.5879439E+00 ( 15.999eV) + 0.5840422E+00 ( 15.893eV) + 0.5720801E+00 ( 15.567eV) + 0.5516997E+00 ( 15.013eV) + 0.5398873E+00 ( 14.691eV) + 0.5247542E+00 ( 14.279eV) + 0.5173177E+00 ( 14.077eV) + 0.5070902E+00 ( 13.799eV) + 0.4901988E+00 ( 13.339eV) + 0.4729472E+00 ( 12.870eV) + 0.4702170E+00 ( 12.795eV) + 0.4624296E+00 ( 12.583eV) + 0.4355855E+00 ( 11.853eV) + 0.4319589E+00 ( 11.754eV) + 0.4181254E+00 ( 11.378eV) + 0.4121723E+00 ( 11.216eV) + 0.3977528E+00 ( 10.823eV) + 0.3865994E+00 ( 10.520eV) + 0.3770977E+00 ( 10.261eV) + 0.3569453E+00 ( 9.713eV) + 0.3423911E+00 ( 9.317eV) + 0.3212935E+00 ( 8.743eV) + 0.3186495E+00 ( 8.671eV) + 0.2967923E+00 ( 8.076eV) + 0.2902169E+00 ( 7.897eV) + 0.2898316E+00 ( 7.887eV) + 0.2613994E+00 ( 7.113eV) + 0.2530172E+00 ( 6.885eV) + 0.2292372E+00 ( 6.238eV) + 0.2063053E+00 ( 5.614eV) + 0.1809137E+00 ( 4.923eV) + 0.1801287E+00 ( 4.902eV) + 0.1431655E+00 ( 3.896eV) + 0.1415684E+00 ( 3.852eV) + 0.9236556E-01 ( 2.513eV) + -0.4411524E-01 ( -1.200eV) + -0.9148555E-01 ( -2.489eV) + -0.1357321E+00 ( -3.693eV) + -0.1417589E+00 ( -3.857eV) + -0.1712268E+00 ( -4.659eV) + -0.1720716E+00 ( -4.682eV) + -0.1819505E+00 ( -4.951eV) + -0.2240372E+00 ( -6.096eV) + -0.2605074E+00 ( -7.089eV) + -0.3030594E+00 ( -8.247eV) + -0.3315072E+00 ( -9.021eV) + -0.4257069E+00 ( -11.584eV) + + Total PSPW energy : -0.2087427670E+03 === Spin Contamination === @@ -49718,43 +59656,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.317207E+01 - main loop : 0.164896E+02 - epilogue : 0.359180E-01 - total : 0.196976E+02 - cputime/step: 0.155562E+00 ( 106 evalulations, 46 linesearches) + prologue : 0.304423E+01 + main loop : 0.122504E+02 + epilogue : 0.366042E-01 + total : 0.153313E+02 + cputime/step: 0.161190E+00 ( 76 evalulations, 33 linesearches) Time spent doing total step - FFTs : 0.130753E+00 0.123351E-02 - dot products : 0.320846E+01 0.302685E-01 - geodesic : 0.332611E+01 0.313784E-01 - ffm_dgemm : 0.580163E+00 0.547324E-02 - fmf_dgemm : 0.240307E+01 0.226704E-01 - m_diagonalize : 0.539091E-01 0.508576E-03 + FFTs : 0.943093E-01 0.124091E-02 + dot products : 0.253284E+01 0.333268E-01 + geodesic : 0.223652E+01 0.294279E-01 + ffm_dgemm : 0.401672E+00 0.528516E-02 + fmf_dgemm : 0.163869E+01 0.215617E-01 + m_diagonalize : 0.391474E-01 0.515097E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.379021E+00 0.357567E-02 - local pseudopotentials : 0.705004E-03 0.665098E-05 - non-local pseudopotentials : 0.398879E+01 0.376301E-01 - hartree potentials : 0.149686E-01 0.141214E-03 - ion-ion interaction : 0.149625E+01 0.141156E-01 - structure factors : 0.122419E+00 0.115490E-02 - phase factors : 0.619888E-04 0.584800E-06 - masking and packing : 0.527551E+00 0.497690E-02 - queue fft : 0.496716E+01 0.468600E-01 - queue fft (serial) : 0.270838E+01 0.255507E-01 - queue fft (message passing): 0.187507E+01 0.176894E-01 + exchange correlation : 0.268084E+00 0.352742E-02 + local pseudopotentials : 0.569105E-03 0.748823E-05 + non-local pseudopotentials : 0.321216E+01 0.422653E-01 + hartree potentials : 0.123208E-01 0.162115E-03 + ion-ion interaction : 0.117973E+01 0.155227E-01 + structure factors : 0.992484E-01 0.130590E-02 + phase factors : 0.562668E-04 0.740352E-06 + masking and packing : 0.342959E+00 0.451262E-02 + queue fft : 0.348680E+01 0.458789E-01 + queue fft (serial) : 0.188917E+01 0.248575E-01 + queue fft (message passing): 0.129784E+01 0.170768E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:47:44 2011 <<< - Line search: - step= 1.00 grad=-2.3D-02 hess= 2.4D-02 energy= -208.749199 mode=bracket - new step= 0.47 predicted energy= -208.755971 + >>> JOB COMPLETED AT Thu Apr 7 08:16:42 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -49770,7 +59705,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:47:44 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:16:42 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -49855,2780 +59790,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.305 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.944 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.641 b= 10.985 c= 10.037 - alpha= 90.394 beta= 95.183 gamma= 90.881 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62677933 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:47:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087523056E+03 -0.18259E-03 0.28317E-01 - 20 -0.2087526479E+03 -0.31421E-05 0.11812E-04 - 30 -0.2087526546E+03 -0.86914E-07 0.13224E-06 - 40 -0.2087526547E+03 -0.17878E-08 0.47588E-08 - 50 -0.2087526547E+03 -0.94097E-09 0.17405E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087526547E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2252016374E+02 ( 0.46917E+00/electron) - hartree energy : 0.4854691856E+02 ( 0.10114E+01/electron) - exc-corr energy : -0.5258600532E+02 ( -0.10955E+01/electron) - ion-ion energy : -0.1981485518E+03 ( -0.94356E+01/ion) - - kinetic (planewave) : 0.1483392929E+03 ( 0.30904E+01/electron) - V_local (planewave) : -0.1507381015E+03 ( -0.31404E+01/electron) - V_nl (planewave) : -0.4166207539E+01 ( -0.86796E-01/electron) - V_Coul (planewave) : 0.9709383713E+02 ( 0.20228E+01/electron) - V_xc. (planewave) : -0.6800865721E+02 ( -0.14168E+01/electron) - Virial Coefficient : -0.8481847709E+00 - - orbital energies: - 0.6596379E+00 ( 17.950eV) - 0.5922575E+00 ( 16.116eV) - 0.5825879E+00 ( 15.853eV) - 0.5661115E+00 ( 15.405eV) - 0.5570471E+00 ( 15.158eV) - 0.5410913E+00 ( 14.724eV) - 0.5250284E+00 ( 14.287eV) - 0.5180858E+00 ( 14.098eV) - 0.5058693E+00 ( 13.766eV) - 0.4950805E+00 ( 13.472eV) - 0.4696682E+00 ( 12.780eV) - 0.4691833E+00 ( 12.767eV) - 0.4655450E+00 ( 12.668eV) - 0.4350523E+00 ( 11.838eV) - 0.4343688E+00 ( 11.820eV) - 0.4227195E+00 ( 11.503eV) - 0.4145009E+00 ( 11.279eV) - 0.4011883E+00 ( 10.917eV) - 0.3879394E+00 ( 10.556eV) - 0.3785186E+00 ( 10.300eV) - 0.3551735E+00 ( 9.665eV) - 0.3409332E+00 ( 9.277eV) - 0.3251799E+00 ( 8.849eV) - 0.3186055E+00 ( 8.670eV) - 0.2985775E+00 ( 8.125eV) - 0.2905702E+00 ( 7.907eV) - 0.2885736E+00 ( 7.853eV) - 0.2627557E+00 ( 7.150eV) - 0.2557014E+00 ( 6.958eV) - 0.2278184E+00 ( 6.199eV) - 0.2074009E+00 ( 5.644eV) - 0.1843732E+00 ( 5.017eV) - 0.1782803E+00 ( 4.851eV) - 0.1446941E+00 ( 3.937eV) - 0.1437415E+00 ( 3.911eV) - 0.8847982E-01 ( 2.408eV) - -0.3886671E-01 ( -1.058eV) - -0.8980763E-01 ( -2.444eV) - -0.1337254E+00 ( -3.639eV) - -0.1406250E+00 ( -3.827eV) - -0.1702746E+00 ( -4.633eV) - -0.1738651E+00 ( -4.731eV) - -0.1830037E+00 ( -4.980eV) - -0.2204310E+00 ( -5.998eV) - -0.2604050E+00 ( -7.086eV) - -0.3055307E+00 ( -8.314eV) - -0.3297953E+00 ( -8.974eV) - -0.4259282E+00 ( -11.590eV) - - Total PSPW energy : -0.2087526547E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310981E+01 - main loop : 0.150390E+02 - epilogue : 0.409110E-01 - total : 0.181897E+02 - cputime/step: 0.158305E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.118921E+00 0.125180E-02 - dot products : 0.284368E+01 0.299335E-01 - geodesic : 0.292941E+01 0.308359E-01 - ffm_dgemm : 0.543800E+00 0.572421E-02 - fmf_dgemm : 0.219121E+01 0.230653E-01 - m_diagonalize : 0.499992E-01 0.526308E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340183E+00 0.358088E-02 - local pseudopotentials : 0.662088E-03 0.696935E-05 - non-local pseudopotentials : 0.359648E+01 0.378577E-01 - hartree potentials : 0.134575E-01 0.141658E-03 - ion-ion interaction : 0.150605E+01 0.158531E-01 - structure factors : 0.115229E+00 0.121293E-02 - phase factors : 0.588894E-04 0.619888E-06 - masking and packing : 0.491585E+00 0.517458E-02 - queue fft : 0.450232E+01 0.473929E-01 - queue fft (serial) : 0.243720E+01 0.256547E-01 - queue fft (message passing): 0.171969E+01 0.181020E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:02 2011 <<< - - -------- - Step 45 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.05002052 5.22237191 3.09445151 - 2 Si 14.0000 4.18283796 5.60785927 7.15475558 - 3 Si 14.0000 1.30088577 9.66817872 4.21892277 - 4 Si 14.0000 3.93197270 1.16205246 6.03028432 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79248759 7.70977991 8.75200412 - 7 Mg 12.0000 4.44037088 3.12045128 1.49720297 - 8 O 8.0000 0.67489004 8.24357114 1.68865047 - 9 O 8.0000 4.55796843 2.58666005 8.56055662 - 10 O 8.0000 3.61298292 6.68268570 3.87622183 - 11 O 8.0000 1.61987555 4.14754549 6.37298526 - 12 O 8.0000 1.75234827 4.49941100 0.21024140 - 13 O 8.0000 3.48051020 6.33082018 10.03896569 - 14 O 8.0000 1.47260831 1.46652369 2.68711206 - 15 O 8.0000 3.76025016 9.36370750 7.56209503 - 16 O 8.0000 4.46821356 10.49002607 3.53921711 - 17 O 8.0000 0.76464491 0.34020512 6.70998998 - 18 O 8.0000 0.06549465 7.29982245 5.61179544 - 19 O 8.0000 5.16736382 3.53040873 4.63741165 - 20 H 1.0000 4.59289014 8.16473339 3.88865810 - 21 H 1.0000 0.63996833 2.66549779 6.36054899 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.081 0.305 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.944 > - a= 6.641 b= 10.985 c= 10.037 - alpha= 90.394 beta= 95.183 gamma= 90.881 - omega= 729.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:02 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.305 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.944 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.641 b= 10.985 c= 10.037 - alpha= 90.394 beta= 95.183 gamma= 90.881 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62677933 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087526547E+03 -0.39036E-09 0.34096E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087526547E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2252016373E+02 ( 0.46917E+00/electron) - hartree energy : 0.4854691854E+02 ( 0.10114E+01/electron) - exc-corr energy : -0.5258600532E+02 ( -0.10955E+01/electron) - ion-ion energy : -0.1981485518E+03 ( -0.94356E+01/ion) - - kinetic (planewave) : 0.1483392929E+03 ( 0.30904E+01/electron) - V_local (planewave) : -0.1507381015E+03 ( -0.31404E+01/electron) - V_nl (planewave) : -0.4166207524E+01 ( -0.86796E-01/electron) - V_Coul (planewave) : 0.9709383709E+02 ( 0.20228E+01/electron) - V_xc. (planewave) : -0.6800865720E+02 ( -0.14168E+01/electron) - Virial Coefficient : -0.8481847709E+00 - - orbital energies: - 0.6596379E+00 ( 17.950eV) - 0.5922575E+00 ( 16.116eV) - 0.5825879E+00 ( 15.853eV) - 0.5661115E+00 ( 15.405eV) - 0.5570471E+00 ( 15.158eV) - 0.5410913E+00 ( 14.724eV) - 0.5250284E+00 ( 14.287eV) - 0.5180858E+00 ( 14.098eV) - 0.5058693E+00 ( 13.766eV) - 0.4950805E+00 ( 13.472eV) - 0.4696682E+00 ( 12.780eV) - 0.4691833E+00 ( 12.767eV) - 0.4655450E+00 ( 12.668eV) - 0.4350524E+00 ( 11.838eV) - 0.4343688E+00 ( 11.820eV) - 0.4227195E+00 ( 11.503eV) - 0.4145009E+00 ( 11.279eV) - 0.4011883E+00 ( 10.917eV) - 0.3879394E+00 ( 10.556eV) - 0.3785186E+00 ( 10.300eV) - 0.3551735E+00 ( 9.665eV) - 0.3409331E+00 ( 9.277eV) - 0.3251799E+00 ( 8.849eV) - 0.3186055E+00 ( 8.670eV) - 0.2985775E+00 ( 8.125eV) - 0.2905702E+00 ( 7.907eV) - 0.2885736E+00 ( 7.853eV) - 0.2627557E+00 ( 7.150eV) - 0.2557014E+00 ( 6.958eV) - 0.2278184E+00 ( 6.199eV) - 0.2074009E+00 ( 5.644eV) - 0.1843732E+00 ( 5.017eV) - 0.1782803E+00 ( 4.851eV) - 0.1446941E+00 ( 3.937eV) - 0.1437415E+00 ( 3.911eV) - 0.8847982E-01 ( 2.408eV) - -0.3886668E-01 ( -1.058eV) - -0.8980764E-01 ( -2.444eV) - -0.1337254E+00 ( -3.639eV) - -0.1406250E+00 ( -3.827eV) - -0.1702746E+00 ( -4.633eV) - -0.1738651E+00 ( -4.731eV) - -0.1830037E+00 ( -4.980eV) - -0.2204310E+00 ( -5.998eV) - -0.2604050E+00 ( -7.086eV) - -0.3055307E+00 ( -8.314eV) - -0.3297953E+00 ( -8.974eV) - -0.4259282E+00 ( -11.590eV) - - Total PSPW energy : -0.2087526547E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01284 0.00051 -0.02074 ) - 2 Si ( 0.01284 -0.00051 0.02074 ) - 3 Si ( -0.01372 0.00028 -0.02507 ) - 4 Si ( 0.01372 -0.00028 0.02507 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01028 0.01548 0.02875 ) - 7 Mg ( -0.01028 -0.01548 -0.02875 ) - 8 O ( -0.00005 0.00408 -0.00488 ) - 9 O ( 0.00005 -0.00408 0.00488 ) - 10 O ( 0.00068 -0.00266 0.05251 ) - 11 O ( -0.00068 0.00266 -0.05251 ) - 12 O ( -0.01514 0.01671 0.02090 ) - 13 O ( 0.01514 -0.01671 -0.02090 ) - 14 O ( 0.02287 -0.00597 -0.02081 ) - 15 O ( -0.02287 0.00597 0.02081 ) - 16 O ( 0.00115 -0.00043 -0.02238 ) - 17 O ( -0.00115 0.00043 0.02238 ) - 18 O ( -0.02256 -0.02997 0.00775 ) - 19 O ( 0.02256 0.02997 -0.00775 ) - 20 H ( 0.01064 0.01354 -0.04000 ) - 21 H ( -0.01064 -0.01354 0.04000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.149614E+00 - |F|/nion = 0.712449E-02 - max|Fatom|= 0.525820E-01 ( 2.704eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00249 0.02607 -0.05555 ) - ( 0.03389 -0.00827 -0.04796 ) - ( -0.06335 -0.04228 0.09832 ) - =================================================== - |S| = 0.15085E+00 - pressure = 0.292E-01 au - = 0.859E+01 Mbar - = 0.859E+03 GPa - = 0.847E+07 atm - - - dE/da = -0.00582 - dE/db = -0.00835 - dE/dc = 0.10531 - dE/dalpha = 0.47911 - dE/dbeta = 0.41959 - dE/dgamma = -0.22110 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.230660E+00 - main loop : 0.564182E+01 - epilogue : 0.367870E-01 - total : 0.590927E+01 - cputime/step: 0.141046E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.331182E-01 0.827956E-02 - dot products : 0.341857E+00 0.854642E-01 - geodesic : 0.473397E-01 0.118349E-01 - ffm_dgemm : 0.147440E-01 0.368601E-02 - fmf_dgemm : 0.442965E-01 0.110741E-01 - m_diagonalize : 0.245523E-02 0.613809E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144112E-01 0.360280E-02 - local pseudopotentials : 0.509310E-02 0.127327E-02 - non-local pseudopotentials : 0.561186E+00 0.140297E+00 - hartree potentials : 0.588655E-03 0.147164E-03 - ion-ion interaction : 0.125476E+01 0.313690E+00 - structure factors : 0.338178E-01 0.845444E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.496526E-01 0.124131E-01 - queue fft : 0.196034E+00 0.490085E-01 - queue fft (serial) : 0.104407E+00 0.261017E-01 - queue fft (message passing): 0.771909E-01 0.192977E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:08 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 45 -208.75265475 -2.1D-03 0.52141 0.17223 0.00402 0.02642 3447.7 - - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99938314383772 48.00000000000000 6.1685616228146500E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.085 0.322 > - a2=< -0.038 10.990 0.007 > - a3=< -1.356 -0.065 9.868 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.031 0.000 0.632 > - lattice: a= 6.643 b= 10.990 c= 9.961 - alpha= 90.314 beta= 95.039 gamma= 90.930 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62810240 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087111121E+03 -0.14604E-02 0.23618E+00 - - 10 steepest descent iterations performed - 20 -0.2087139545E+03 -0.19937E-04 0.96938E-04 - 30 -0.2087139963E+03 -0.47735E-06 0.10542E-05 - 40 -0.2087139975E+03 -0.10543E-07 0.33758E-07 - 50 -0.2087139975E+03 -0.89146E-09 0.53599E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087139975E+03 ( -0.99388E+01/ion) - total orbital energy: 0.2290427439E+02 ( 0.47717E+00/electron) - hartree energy : 0.4808103199E+02 ( 0.10017E+01/electron) - exc-corr energy : -0.5265195615E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1989772637E+03 ( -0.94751E+01/ion) - - kinetic (planewave) : 0.1486328582E+03 ( 0.30965E+01/electron) - V_local (planewave) : -0.1495757569E+03 ( -0.31162E+01/electron) - V_nl (planewave) : -0.4222910936E+01 ( -0.87977E-01/electron) - V_Coul (planewave) : 0.9616206398E+02 ( 0.20034E+01/electron) - V_xc. (planewave) : -0.6809197996E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8459003301E+00 - - orbital energies: - 0.6726563E+00 ( 18.304eV) - 0.6047245E+00 ( 16.456eV) - 0.5863176E+00 ( 15.955eV) - 0.5653758E+00 ( 15.385eV) - 0.5650139E+00 ( 15.375eV) - 0.5460207E+00 ( 14.858eV) - 0.5303355E+00 ( 14.431eV) - 0.5208954E+00 ( 14.174eV) - 0.5104419E+00 ( 13.890eV) - 0.5044592E+00 ( 13.727eV) - 0.4731840E+00 ( 12.876eV) - 0.4687830E+00 ( 12.756eV) - 0.4681928E+00 ( 12.740eV) - 0.4398916E+00 ( 11.970eV) - 0.4351704E+00 ( 11.842eV) - 0.4250666E+00 ( 11.567eV) - 0.4207345E+00 ( 11.449eV) - 0.4063003E+00 ( 11.056eV) - 0.3888559E+00 ( 10.581eV) - 0.3789201E+00 ( 10.311eV) - 0.3518666E+00 ( 9.575eV) - 0.3472305E+00 ( 9.449eV) - 0.3299066E+00 ( 8.977eV) - 0.3208448E+00 ( 8.731eV) - 0.2989802E+00 ( 8.136eV) - 0.2935046E+00 ( 7.987eV) - 0.2922328E+00 ( 7.952eV) - 0.2644425E+00 ( 7.196eV) - 0.2607243E+00 ( 7.095eV) - 0.2243071E+00 ( 6.104eV) - 0.2137331E+00 ( 5.816eV) - 0.1860095E+00 ( 5.062eV) - 0.1837491E+00 ( 5.000eV) - 0.1545920E+00 ( 4.207eV) - 0.1479098E+00 ( 4.025eV) - 0.9501381E-01 ( 2.585eV) - -0.3161891E-01 ( -0.860eV) - -0.8495958E-01 ( -2.312eV) - -0.1248033E+00 ( -3.396eV) - -0.1351046E+00 ( -3.676eV) - -0.1648576E+00 ( -4.486eV) - -0.1756003E+00 ( -4.778eV) - -0.1841122E+00 ( -5.010eV) - -0.2176291E+00 ( -5.922eV) - -0.2598599E+00 ( -7.071eV) - -0.3029249E+00 ( -8.243eV) - -0.3224296E+00 ( -8.774eV) - -0.4203498E+00 ( -11.438eV) - - Total PSPW energy : -0.2087139975E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314765E+01 - main loop : 0.170323E+02 - epilogue : 0.401189E-01 - total : 0.202201E+02 - cputime/step: 0.148107E+00 ( 115 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.142029E+00 0.123504E-02 - dot products : 0.329424E+01 0.286456E-01 - geodesic : 0.292823E+01 0.254629E-01 - ffm_dgemm : 0.745438E+00 0.648207E-02 - fmf_dgemm : 0.233914E+01 0.203404E-01 - m_diagonalize : 0.561454E-01 0.488221E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.412321E+00 0.358540E-02 - local pseudopotentials : 0.570059E-03 0.495703E-05 - non-local pseudopotentials : 0.411407E+01 0.357745E-01 - hartree potentials : 0.148308E-01 0.128964E-03 - ion-ion interaction : 0.150724E+01 0.131065E-01 - structure factors : 0.123424E+00 0.107325E-02 - phase factors : 0.598431E-04 0.520374E-06 - masking and packing : 0.598932E+00 0.520810E-02 - queue fft : 0.545901E+01 0.474696E-01 - queue fft (serial) : 0.296352E+01 0.257697E-01 - queue fft (message passing): 0.206829E+01 0.179852E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:28 2011 <<< - Line search: - step= 1.00 grad=-3.3D-02 hess= 7.2D-02 energy= -208.713998 mode=bracket - new step= 0.23 predicted energy= -208.756502 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.309 > - a2=< -0.035 10.986 0.002 > - a3=< -1.364 -0.071 9.926 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.629 > - lattice: a= 6.642 b= 10.986 c= 10.020 - alpha= 90.375 beta= 95.150 gamma= 90.892 - omega= 728.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62709142 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087469345E+03 -0.92991E-03 0.13874E+00 - 20 -0.2087487078E+03 -0.15951E-04 0.61724E-04 - 30 -0.2087487406E+03 -0.41438E-06 0.62055E-06 - 40 -0.2087487415E+03 -0.87804E-08 0.21443E-07 - 50 -0.2087487415E+03 -0.69247E-09 0.34345E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:48:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087487415E+03 ( -0.99404E+01/ion) - total orbital energy: 0.2260536156E+02 ( 0.47095E+00/electron) - hartree energy : 0.4843962264E+02 ( 0.10092E+01/electron) - exc-corr energy : -0.5260057323E+02 ( -0.10958E+01/electron) - ion-ion energy : -0.1983410022E+03 ( -0.94448E+01/ion) - - kinetic (planewave) : 0.1484089930E+03 ( 0.30919E+01/electron) - V_local (planewave) : -0.1504704468E+03 ( -0.31348E+01/electron) - V_nl (planewave) : -0.4185334926E+01 ( -0.87194E-01/electron) - V_Coul (planewave) : 0.9687924527E+02 ( 0.20183E+01/electron) - V_xc. (planewave) : -0.6802709497E+02 ( -0.14172E+01/electron) - Virial Coefficient : -0.8476819962E+00 - - orbital energies: - 0.6626213E+00 ( 18.031eV) - 0.5950504E+00 ( 16.192eV) - 0.5832677E+00 ( 15.872eV) - 0.5658020E+00 ( 15.396eV) - 0.5586368E+00 ( 15.201eV) - 0.5425946E+00 ( 14.765eV) - 0.5264370E+00 ( 14.325eV) - 0.5187960E+00 ( 14.117eV) - 0.5069939E+00 ( 13.796eV) - 0.4972962E+00 ( 13.532eV) - 0.4700562E+00 ( 12.791eV) - 0.4688247E+00 ( 12.757eV) - 0.4666298E+00 ( 12.698eV) - 0.4360206E+00 ( 11.865eV) - 0.4346737E+00 ( 11.828eV) - 0.4232620E+00 ( 11.518eV) - 0.4157597E+00 ( 11.313eV) - 0.4022973E+00 ( 10.947eV) - 0.3878226E+00 ( 10.553eV) - 0.3789208E+00 ( 10.311eV) - 0.3543946E+00 ( 9.644eV) - 0.3421879E+00 ( 9.311eV) - 0.3261347E+00 ( 8.875eV) - 0.3190922E+00 ( 8.683eV) - 0.2986207E+00 ( 8.126eV) - 0.2913023E+00 ( 7.927eV) - 0.2893493E+00 ( 7.874eV) - 0.2629864E+00 ( 7.156eV) - 0.2568304E+00 ( 6.989eV) - 0.2271384E+00 ( 6.181eV) - 0.2088757E+00 ( 5.684eV) - 0.1847075E+00 ( 5.026eV) - 0.1793742E+00 ( 4.881eV) - 0.1462315E+00 ( 3.979eV) - 0.1454681E+00 ( 3.958eV) - 0.8962013E-01 ( 2.439eV) - -0.3719441E-01 ( -1.012eV) - -0.8867819E-01 ( -2.413eV) - -0.1316508E+00 ( -3.582eV) - -0.1393153E+00 ( -3.791eV) - -0.1691256E+00 ( -4.602eV) - -0.1744089E+00 ( -4.746eV) - -0.1832609E+00 ( -4.987eV) - -0.2197223E+00 ( -5.979eV) - -0.2602503E+00 ( -7.082eV) - -0.3049427E+00 ( -8.298eV) - -0.3281746E+00 ( -8.930eV) - -0.4246726E+00 ( -11.556eV) - - Total PSPW energy : -0.2087487415E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314436E+01 - main loop : 0.165094E+02 - epilogue : 0.364990E-01 - total : 0.196903E+02 - cputime/step: 0.155749E+00 ( 106 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.128973E+00 0.121672E-02 - dot products : 0.326576E+01 0.308091E-01 - geodesic : 0.341382E+01 0.322059E-01 - ffm_dgemm : 0.600898E+00 0.566885E-02 - fmf_dgemm : 0.237222E+01 0.223794E-01 - m_diagonalize : 0.556209E-01 0.524726E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.379609E+00 0.358121E-02 - local pseudopotentials : 0.602961E-03 0.568831E-05 - non-local pseudopotentials : 0.391107E+01 0.368969E-01 - hartree potentials : 0.151322E-01 0.142756E-03 - ion-ion interaction : 0.149710E+01 0.141236E-01 - structure factors : 0.121421E+00 0.114548E-02 - phase factors : 0.598431E-04 0.564557E-06 - masking and packing : 0.532377E+00 0.502243E-02 - queue fft : 0.496846E+01 0.468722E-01 - queue fft (serial) : 0.270439E+01 0.255131E-01 - queue fft (message passing): 0.188455E+01 0.177788E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:48:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:48:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.939 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.033 - alpha= 90.389 beta= 95.175 gamma= 90.883 - omega= 728.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62685769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:48:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087482427E+03 -0.48185E-04 0.72312E-02 - 20 -0.2087483339E+03 -0.81733E-06 0.32014E-05 - 30 -0.2087483356E+03 -0.20962E-07 0.30727E-07 - 40 -0.2087483356E+03 -0.92494E-09 0.96854E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087483356E+03 ( -0.99404E+01/ion) - total orbital energy: 0.2254177686E+02 ( 0.46962E+00/electron) - hartree energy : 0.4851674569E+02 ( 0.10108E+01/electron) - exc-corr energy : -0.5258889198E+02 ( -0.10956E+01/electron) - ion-ion energy : -0.1981967384E+03 ( -0.94379E+01/ion) - - kinetic (planewave) : 0.1483484676E+03 ( 0.30906E+01/electron) - V_local (planewave) : -0.1506608368E+03 ( -0.31388E+01/electron) - V_nl (planewave) : -0.4167081738E+01 ( -0.86814E-01/electron) - V_Coul (planewave) : 0.9703349137E+02 ( 0.20215E+01/electron) - V_xc. (planewave) : -0.6801226358E+02 ( -0.14169E+01/electron) - Virial Coefficient : -0.8480484684E+00 - - orbital energies: - 0.6604248E+00 ( 17.971eV) - 0.5930075E+00 ( 16.137eV) - 0.5827662E+00 ( 15.858eV) - 0.5659693E+00 ( 15.401eV) - 0.5574050E+00 ( 15.168eV) - 0.5415871E+00 ( 14.737eV) - 0.5254153E+00 ( 14.297eV) - 0.5182529E+00 ( 14.102eV) - 0.5062622E+00 ( 13.776eV) - 0.4956600E+00 ( 13.488eV) - 0.4696416E+00 ( 12.780eV) - 0.4690446E+00 ( 12.763eV) - 0.4659317E+00 ( 12.679eV) - 0.4352840E+00 ( 11.845eV) - 0.4344892E+00 ( 11.823eV) - 0.4227783E+00 ( 11.504eV) - 0.4148127E+00 ( 11.288eV) - 0.4014885E+00 ( 10.925eV) - 0.3879317E+00 ( 10.556eV) - 0.3786739E+00 ( 10.304eV) - 0.3549769E+00 ( 9.659eV) - 0.3411971E+00 ( 9.285eV) - 0.3254380E+00 ( 8.856eV) - 0.3187176E+00 ( 8.673eV) - 0.2985633E+00 ( 8.124eV) - 0.2907997E+00 ( 7.913eV) - 0.2887906E+00 ( 7.858eV) - 0.2629242E+00 ( 7.155eV) - 0.2559499E+00 ( 6.965eV) - 0.2276169E+00 ( 6.194eV) - 0.2077908E+00 ( 5.654eV) - 0.1844940E+00 ( 5.020eV) - 0.1786318E+00 ( 4.861eV) - 0.1449630E+00 ( 3.945eV) - 0.1443580E+00 ( 3.928eV) - 0.8867760E-01 ( 2.413eV) - -0.3847646E-01 ( -1.047eV) - -0.8956391E-01 ( -2.437eV) - -0.1332346E+00 ( -3.626eV) - -0.1403468E+00 ( -3.819eV) - -0.1700528E+00 ( -4.627eV) - -0.1739954E+00 ( -4.735eV) - -0.1830570E+00 ( -4.981eV) - -0.2203104E+00 ( -5.995eV) - -0.2603911E+00 ( -7.086eV) - -0.3053956E+00 ( -8.310eV) - -0.3293883E+00 ( -8.963eV) - -0.4256152E+00 ( -11.582eV) - - Total PSPW energy : -0.2087483356E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311236E+01 - main loop : 0.128424E+02 - epilogue : 0.397692E-01 - total : 0.159946E+02 - cputime/step: 0.152886E+00 ( 84 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.102344E+00 0.121838E-02 - dot products : 0.244623E+01 0.291218E-01 - geodesic : 0.238018E+01 0.283355E-01 - ffm_dgemm : 0.471520E+00 0.561334E-02 - fmf_dgemm : 0.188556E+01 0.224471E-01 - m_diagonalize : 0.444312E-01 0.528943E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.298781E+00 0.355692E-02 - local pseudopotentials : 0.703096E-03 0.837020E-05 - non-local pseudopotentials : 0.314660E+01 0.374595E-01 - hartree potentials : 0.121851E-01 0.145061E-03 - ion-ion interaction : 0.118892E+01 0.141538E-01 - structure factors : 0.993080E-01 0.118224E-02 - phase factors : 0.607967E-04 0.723771E-06 - masking and packing : 0.413563E+00 0.492337E-02 - queue fft : 0.391999E+01 0.466666E-01 - queue fft (serial) : 0.213718E+01 0.254426E-01 - queue fft (message passing): 0.147931E+01 0.176108E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.304 > - a2=< -0.034 10.984 0.000 > - a3=< -1.367 -0.074 9.948 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.641 b= 10.985 c= 10.042 - alpha= 90.398 beta= 95.191 gamma= 90.878 - omega= 729.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62670074 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087506720E+03 -0.21472E-04 0.32122E-02 - 20 -0.2087507127E+03 -0.37360E-06 0.13895E-05 - 30 -0.2087507135E+03 -0.97293E-08 0.14635E-07 - 40 -0.2087507135E+03 -0.96119E-09 0.37457E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087507135E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2249908222E+02 ( 0.46873E+00/electron) - hartree energy : 0.4857101612E+02 ( 0.10119E+01/electron) - exc-corr energy : -0.5258191191E+02 ( -0.10955E+01/electron) - ion-ion energy : -0.1981003088E+03 ( -0.94333E+01/ion) - - kinetic (planewave) : 0.1483148600E+03 ( 0.30899E+01/electron) - V_local (planewave) : -0.1507975655E+03 ( -0.31416E+01/electron) - V_nl (planewave) : -0.4156803420E+01 ( -0.86600E-01/electron) - V_Coul (planewave) : 0.9714203225E+02 ( 0.20238E+01/electron) - V_xc. (planewave) : -0.6800344111E+02 ( -0.14167E+01/electron) - Virial Coefficient : -0.8483019016E+00 - - orbital energies: - 0.6589080E+00 ( 17.930eV) - 0.5915371E+00 ( 16.097eV) - 0.5824347E+00 ( 15.849eV) - 0.5661626E+00 ( 15.406eV) - 0.5566610E+00 ( 15.148eV) - 0.5407112E+00 ( 14.714eV) - 0.5247457E+00 ( 14.279eV) - 0.5179549E+00 ( 14.094eV) - 0.5056530E+00 ( 13.760eV) - 0.4945652E+00 ( 13.458eV) - 0.4695363E+00 ( 12.777eV) - 0.4692680E+00 ( 12.770eV) - 0.4652529E+00 ( 12.660eV) - 0.4348164E+00 ( 11.832eV) - 0.4343119E+00 ( 11.818eV) - 0.4226674E+00 ( 11.501eV) - 0.4141802E+00 ( 11.271eV) - 0.4009401E+00 ( 10.910eV) - 0.3880160E+00 ( 10.559eV) - 0.3783659E+00 ( 10.296eV) - 0.3554257E+00 ( 9.672eV) - 0.3406329E+00 ( 9.269eV) - 0.3249395E+00 ( 8.842eV) - 0.3185108E+00 ( 8.667eV) - 0.2985446E+00 ( 8.124eV) - 0.2904081E+00 ( 7.902eV) - 0.2883954E+00 ( 7.848eV) - 0.2627266E+00 ( 7.149eV) - 0.2553896E+00 ( 6.950eV) - 0.2279971E+00 ( 6.204eV) - 0.2070374E+00 ( 5.634eV) - 0.1842709E+00 ( 5.014eV) - 0.1780420E+00 ( 4.845eV) - 0.1445037E+00 ( 3.932eV) - 0.1431318E+00 ( 3.895eV) - 0.8815657E-01 ( 2.399eV) - -0.3930940E-01 ( -1.070eV) - -0.9012453E-01 ( -2.452eV) - -0.1342726E+00 ( -3.654eV) - -0.1409861E+00 ( -3.836eV) - -0.1705833E+00 ( -4.642eV) - -0.1737357E+00 ( -4.728eV) - -0.1829629E+00 ( -4.979eV) - -0.2206376E+00 ( -6.004eV) - -0.2604692E+00 ( -7.088eV) - -0.3057009E+00 ( -8.319eV) - -0.3302205E+00 ( -8.986eV) - -0.4262574E+00 ( -11.599eV) - - Total PSPW energy : -0.2087507135E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308014E+01 - main loop : 0.125854E+02 - epilogue : 0.361559E-01 - total : 0.157017E+02 - cputime/step: 0.155375E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100003E+00 0.123460E-02 - dot products : 0.238591E+01 0.294557E-01 - geodesic : 0.245305E+01 0.302846E-01 - ffm_dgemm : 0.458748E+00 0.566356E-02 - fmf_dgemm : 0.186589E+01 0.230356E-01 - m_diagonalize : 0.427568E-01 0.527862E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286773E+00 0.354041E-02 - local pseudopotentials : 0.585079E-03 0.722320E-05 - non-local pseudopotentials : 0.303028E+01 0.374109E-01 - hartree potentials : 0.116749E-01 0.144134E-03 - ion-ion interaction : 0.117847E+01 0.145490E-01 - structure factors : 0.946252E-01 0.116821E-02 - phase factors : 0.572205E-04 0.706425E-06 - masking and packing : 0.411827E+00 0.508429E-02 - queue fft : 0.378401E+01 0.467161E-01 - queue fft (serial) : 0.205184E+01 0.253314E-01 - queue fft (message passing): 0.144023E+01 0.177806E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:19 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995556457860 48.00000000000000 4.4435421401090025E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.939 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.033 - alpha= 90.389 beta= 95.175 gamma= 90.883 - omega= 728.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62685769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087487451E+03 -0.17955E-04 0.30195E-02 - 20 -0.2087487793E+03 -0.30763E-06 0.11558E-05 - 30 -0.2087487800E+03 -0.80653E-08 0.11927E-07 - 40 -0.2087487800E+03 -0.72282E-09 0.30743E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087487800E+03 ( -0.99404E+01/ion) - total orbital energy: 0.2254508184E+02 ( 0.46969E+00/electron) - hartree energy : 0.4850019775E+02 ( 0.10104E+01/electron) - exc-corr energy : -0.5258835845E+02 ( -0.10956E+01/electron) - ion-ion energy : -0.1982168216E+03 ( -0.94389E+01/ion) - - kinetic (planewave) : 0.1483445051E+03 ( 0.30905E+01/electron) - V_local (planewave) : -0.1506234460E+03 ( -0.31380E+01/electron) - V_nl (planewave) : -0.4164856839E+01 ( -0.86768E-01/electron) - V_Coul (planewave) : 0.9700039550E+02 ( 0.20208E+01/electron) - V_xc. (planewave) : -0.6801151598E+02 ( -0.14169E+01/electron) - Virial Coefficient : -0.8480221305E+00 - - orbital energies: - 0.6601590E+00 ( 17.964eV) - 0.5930586E+00 ( 16.138eV) - 0.5827352E+00 ( 15.857eV) - 0.5660064E+00 ( 15.402eV) - 0.5573405E+00 ( 15.166eV) - 0.5415343E+00 ( 14.736eV) - 0.5254328E+00 ( 14.298eV) - 0.5182725E+00 ( 14.103eV) - 0.5063231E+00 ( 13.778eV) - 0.4957289E+00 ( 13.490eV) - 0.4697620E+00 ( 12.783eV) - 0.4692660E+00 ( 12.769eV) - 0.4658171E+00 ( 12.676eV) - 0.4352242E+00 ( 11.843eV) - 0.4344728E+00 ( 11.823eV) - 0.4227852E+00 ( 11.505eV) - 0.4147390E+00 ( 11.286eV) - 0.4013718E+00 ( 10.922eV) - 0.3878801E+00 ( 10.555eV) - 0.3786757E+00 ( 10.304eV) - 0.3550226E+00 ( 9.661eV) - 0.3412193E+00 ( 9.285eV) - 0.3253977E+00 ( 8.855eV) - 0.3186608E+00 ( 8.671eV) - 0.2985797E+00 ( 8.125eV) - 0.2908580E+00 ( 7.915eV) - 0.2890137E+00 ( 7.865eV) - 0.2630369E+00 ( 7.158eV) - 0.2559963E+00 ( 6.966eV) - 0.2276769E+00 ( 6.195eV) - 0.2079390E+00 ( 5.658eV) - 0.1844425E+00 ( 5.019eV) - 0.1787244E+00 ( 4.863eV) - 0.1452001E+00 ( 3.951eV) - 0.1445739E+00 ( 3.934eV) - 0.8894902E-01 ( 2.420eV) - -0.3867136E-01 ( -1.052eV) - -0.8962180E-01 ( -2.439eV) - -0.1333093E+00 ( -3.628eV) - -0.1405110E+00 ( -3.824eV) - -0.1701803E+00 ( -4.631eV) - -0.1736501E+00 ( -4.725eV) - -0.1828025E+00 ( -4.974eV) - -0.2204455E+00 ( -5.999eV) - -0.2602524E+00 ( -7.082eV) - -0.3052723E+00 ( -8.307eV) - -0.3291950E+00 ( -8.958eV) - -0.4254239E+00 ( -11.576eV) - - Total PSPW energy : -0.2087487800E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308398E+01 - main loop : 0.122993E+02 - epilogue : 0.363951E-01 - total : 0.154196E+02 - cputime/step: 0.153741E+00 ( 80 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.979252E-01 0.122406E-02 - dot products : 0.231170E+01 0.288963E-01 - geodesic : 0.228548E+01 0.285685E-01 - ffm_dgemm : 0.455971E+00 0.569964E-02 - fmf_dgemm : 0.180515E+01 0.225644E-01 - m_diagonalize : 0.424993E-01 0.531241E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286810E+00 0.358512E-02 - local pseudopotentials : 0.663996E-03 0.829995E-05 - non-local pseudopotentials : 0.296364E+01 0.370455E-01 - hartree potentials : 0.112278E-01 0.140348E-03 - ion-ion interaction : 0.119292E+01 0.149115E-01 - structure factors : 0.962796E-01 0.120350E-02 - phase factors : 0.550747E-04 0.688434E-06 - masking and packing : 0.408584E+00 0.510730E-02 - queue fft : 0.375750E+01 0.469688E-01 - queue fft (serial) : 0.204081E+01 0.255102E-01 - queue fft (message passing): 0.142900E+01 0.178625E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:35 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:35 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.939 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.033 - alpha= 90.389 beta= 95.175 gamma= 90.883 - omega= 728.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62685769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087495888E+03 -0.79578E-06 0.13388E-03 - 20 -0.2087495904E+03 -0.16652E-07 0.56821E-07 - 30 -0.2087495904E+03 -0.95601E-09 0.95124E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087495904E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2255155680E+02 ( 0.46982E+00/electron) - hartree energy : 0.4846723760E+02 ( 0.10097E+01/electron) - exc-corr energy : -0.5258731763E+02 ( -0.10956E+01/electron) - ion-ion energy : -0.1982566482E+03 ( -0.94408E+01/ion) - - kinetic (planewave) : 0.1483367737E+03 ( 0.30903E+01/electron) - V_local (planewave) : -0.1505492234E+03 ( -0.31364E+01/electron) - V_nl (planewave) : -0.4160412608E+01 ( -0.86675E-01/electron) - V_Coul (planewave) : 0.9693447520E+02 ( 0.20195E+01/electron) - V_xc. (planewave) : -0.6801005615E+02 ( -0.14169E+01/electron) - Virial Coefficient : -0.8479705590E+00 - - orbital energies: - 0.6596229E+00 ( 17.949eV) - 0.5931606E+00 ( 16.141eV) - 0.5826713E+00 ( 15.855eV) - 0.5660775E+00 ( 15.404eV) - 0.5572080E+00 ( 15.163eV) - 0.5414290E+00 ( 14.733eV) - 0.5254671E+00 ( 14.299eV) - 0.5183109E+00 ( 14.104eV) - 0.5064461E+00 ( 13.781eV) - 0.4958733E+00 ( 13.494eV) - 0.4700178E+00 ( 12.790eV) - 0.4696981E+00 ( 12.781eV) - 0.4655674E+00 ( 12.669eV) - 0.4351055E+00 ( 11.840eV) - 0.4344389E+00 ( 11.822eV) - 0.4228001E+00 ( 11.505eV) - 0.4145896E+00 ( 11.282eV) - 0.4011351E+00 ( 10.916eV) - 0.3877794E+00 ( 10.552eV) - 0.3786753E+00 ( 10.304eV) - 0.3551187E+00 ( 9.663eV) - 0.3412599E+00 ( 9.286eV) - 0.3253159E+00 ( 8.852eV) - 0.3185431E+00 ( 8.668eV) - 0.2986142E+00 ( 8.126eV) - 0.2909729E+00 ( 7.918eV) - 0.2894623E+00 ( 7.877eV) - 0.2632621E+00 ( 7.164eV) - 0.2560874E+00 ( 6.969eV) - 0.2277999E+00 ( 6.199eV) - 0.2082327E+00 ( 5.666eV) - 0.1843359E+00 ( 5.016eV) - 0.1789116E+00 ( 4.868eV) - 0.1456717E+00 ( 3.964eV) - 0.1450045E+00 ( 3.946eV) - 0.8949038E-01 ( 2.435eV) - -0.3906691E-01 ( -1.063eV) - -0.8973871E-01 ( -2.442eV) - -0.1334596E+00 ( -3.632eV) - -0.1408374E+00 ( -3.832eV) - -0.1704353E+00 ( -4.638eV) - -0.1729660E+00 ( -4.707eV) - -0.1822951E+00 ( -4.961eV) - -0.2207227E+00 ( -6.006eV) - -0.2599761E+00 ( -7.074eV) - -0.3050241E+00 ( -8.300eV) - -0.3288142E+00 ( -8.948eV) - -0.4250428E+00 ( -11.566eV) - - Total PSPW energy : -0.2087495904E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221748E+00 - main loop : 0.958374E+01 - epilogue : 0.377121E-01 - total : 0.984320E+01 - cputime/step: 0.152123E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.775726E-01 0.123131E-02 - dot products : 0.179734E+01 0.285292E-01 - geodesic : 0.183777E+01 0.291709E-01 - ffm_dgemm : 0.357643E+00 0.567687E-02 - fmf_dgemm : 0.141353E+01 0.224370E-01 - m_diagonalize : 0.330567E-01 0.524710E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223195E+00 0.354278E-02 - local pseudopotentials : 0.650883E-03 0.103315E-04 - non-local pseudopotentials : 0.224966E+01 0.357089E-01 - hartree potentials : 0.864387E-02 0.137204E-03 - ion-ion interaction : 0.883902E+00 0.140302E-01 - structure factors : 0.715997E-01 0.113650E-02 - phase factors : 0.591278E-04 0.938537E-06 - masking and packing : 0.329713E+00 0.523355E-02 - queue fft : 0.296616E+01 0.470819E-01 - queue fft (serial) : 0.160081E+01 0.254097E-01 - queue fft (message passing): 0.113939E+01 0.180855E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:49:45 2011 <<< -warning: line search wanted E= -208.756502 found E= -208.748742 Giving up search, set alpha= 0.03 - - -------- - Step 46 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.04981058 5.22311607 3.09291607 - 2 Si 14.0000 4.18326597 5.60738371 7.15478629 - 3 Si 14.0000 1.29898301 9.66781998 4.22199190 - 4 Si 14.0000 3.93409354 1.16267980 6.02571046 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79418482 7.71204069 8.75151814 - 7 Mg 12.0000 4.43889173 3.11845909 1.49618422 - 8 O 8.0000 0.67508545 8.24349101 1.68927821 - 9 O 8.0000 4.55799110 2.58700878 8.55842415 - 10 O 8.0000 3.61220578 6.68222507 3.87707398 - 11 O 8.0000 1.62087077 4.14827472 6.37062837 - 12 O 8.0000 1.75299794 4.49996021 0.20884872 - 13 O 8.0000 3.48007861 6.33053958 10.03885363 - 14 O 8.0000 1.47512400 1.46604198 2.68751460 - 15 O 8.0000 3.75795255 9.36445780 7.56018776 - 16 O 8.0000 4.46926314 10.48979287 3.53810087 - 17 O 8.0000 0.76381341 0.34070692 6.70960148 - 18 O 8.0000 0.06506935 7.29958847 5.61443954 - 19 O 8.0000 5.16800721 3.53091132 4.63326282 - 20 H 1.0000 4.58950717 8.16369118 3.88327641 - 21 H 1.0000 0.64356939 2.66680861 6.36442595 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.942 > - a= 6.641 b= 10.985 c= 10.035 - alpha= 90.391 beta= 95.179 gamma= 90.882 - omega= 729.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:49:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.942 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.641 b= 10.985 c= 10.035 - alpha= 90.391 beta= 95.179 gamma= 90.882 - omega= 729.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62681854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:49:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087536083E+03 -0.20756E-05 0.34030E-03 - 20 -0.2087536121E+03 -0.36265E-07 0.12724E-06 - 30 -0.2087536121E+03 -0.89005E-09 0.21086E-08 - 40 -0.2087536121E+03 -0.63056E-09 0.35785E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:49:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087536121E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2253072970E+02 ( 0.46939E+00/electron) - hartree energy : 0.4853490968E+02 ( 0.10111E+01/electron) - exc-corr energy : -0.5258807518E+02 ( -0.10956E+01/electron) - ion-ion energy : -0.1981726519E+03 ( -0.94368E+01/ion) - - kinetic (planewave) : 0.1483516253E+03 ( 0.30907E+01/electron) - V_local (planewave) : -0.1507085193E+03 ( -0.31398E+01/electron) - V_nl (planewave) : -0.4170900806E+01 ( -0.86894E-01/electron) - V_Coul (planewave) : 0.9706981935E+02 ( 0.20223E+01/electron) - V_xc. (planewave) : -0.6801129490E+02 ( -0.14169E+01/electron) - Virial Coefficient : -0.8481261688E+00 - - orbital energies: - 0.6600054E+00 ( 17.960eV) - 0.5926168E+00 ( 16.126eV) - 0.5826670E+00 ( 15.855eV) - 0.5660865E+00 ( 15.404eV) - 0.5572454E+00 ( 15.164eV) - 0.5412751E+00 ( 14.729eV) - 0.5251711E+00 ( 14.291eV) - 0.5181500E+00 ( 14.100eV) - 0.5059764E+00 ( 13.768eV) - 0.4953387E+00 ( 13.479eV) - 0.4697365E+00 ( 12.782eV) - 0.4691433E+00 ( 12.766eV) - 0.4656860E+00 ( 12.672eV) - 0.4351713E+00 ( 11.842eV) - 0.4343962E+00 ( 11.821eV) - 0.4227449E+00 ( 11.504eV) - 0.4146615E+00 ( 11.284eV) - 0.4013122E+00 ( 10.920eV) - 0.3879056E+00 ( 10.556eV) - 0.3785906E+00 ( 10.302eV) - 0.3550482E+00 ( 9.661eV) - 0.3410841E+00 ( 9.281eV) - 0.3253013E+00 ( 8.852eV) - 0.3186533E+00 ( 8.671eV) - 0.2985924E+00 ( 8.125eV) - 0.2906508E+00 ( 7.909eV) - 0.2886643E+00 ( 7.855eV) - 0.2627722E+00 ( 7.150eV) - 0.2558562E+00 ( 6.962eV) - 0.2277268E+00 ( 6.197eV) - 0.2075832E+00 ( 5.649eV) - 0.1844224E+00 ( 5.018eV) - 0.1784029E+00 ( 4.855eV) - 0.1447872E+00 ( 3.940eV) - 0.1440472E+00 ( 3.920eV) - 0.8864418E-01 ( 2.412eV) - -0.3864445E-01 ( -1.052eV) - -0.8964948E-01 ( -2.440eV) - -0.1334520E+00 ( -3.631eV) - -0.1404443E+00 ( -3.822eV) - -0.1701180E+00 ( -4.629eV) - -0.1739281E+00 ( -4.733eV) - -0.1830243E+00 ( -4.980eV) - -0.2203277E+00 ( -5.995eV) - -0.2603734E+00 ( -7.085eV) - -0.3054455E+00 ( -8.312eV) - -0.3295819E+00 ( -8.968eV) - -0.4257632E+00 ( -11.586eV) - - Total PSPW energy : -0.2087536121E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01302 0.00034 -0.02083 ) - 2 Si ( 0.01302 -0.00034 0.02083 ) - 3 Si ( -0.01359 0.00007 -0.02614 ) - 4 Si ( 0.01359 -0.00007 0.02614 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01016 0.01531 0.02906 ) - 7 Mg ( -0.01016 -0.01531 -0.02906 ) - 8 O ( 0.00000 0.00426 -0.00443 ) - 9 O ( 0.00000 -0.00426 0.00443 ) - 10 O ( 0.00079 -0.00224 0.05235 ) - 11 O ( -0.00079 0.00224 -0.05235 ) - 12 O ( -0.01589 0.01654 0.02131 ) - 13 O ( 0.01589 -0.01654 -0.02131 ) - 14 O ( 0.02309 -0.00638 -0.02050 ) - 15 O ( -0.02309 0.00638 0.02050 ) - 16 O ( 0.00140 -0.00060 -0.02236 ) - 17 O ( -0.00140 0.00060 0.02236 ) - 18 O ( -0.02286 -0.03014 0.00788 ) - 19 O ( 0.02286 0.03014 -0.00788 ) - 20 H ( 0.01095 0.01377 -0.04022 ) - 21 H ( -0.01095 -0.01377 0.04022 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.150559E+00 - |F|/nion = 0.716948E-02 - max|Fatom|= 0.524007E-01 ( 2.695eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00275 0.02628 -0.05494 ) - ( 0.03422 -0.00873 -0.04800 ) - ( -0.06250 -0.04230 0.09799 ) - =================================================== - |S| = 0.15022E+00 - pressure = 0.288E-01 au - = 0.848E+01 Mbar - = 0.848E+03 GPa - = 0.837E+07 atm - - - dE/da = -0.00604 - dE/db = -0.00881 - dE/dc = 0.10490 - dE/dalpha = 0.47944 - dE/dbeta = 0.41384 - dE/dgamma = -0.22333 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307329E+01 - main loop : 0.158401E+02 - epilogue : 0.366530E-01 - total : 0.189501E+02 - cputime/step: 0.220002E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.117150E+00 0.162709E-02 - dot products : 0.225051E+01 0.312571E-01 - geodesic : 0.213117E+01 0.295996E-01 - ffm_dgemm : 0.412895E+00 0.573466E-02 - fmf_dgemm : 0.163419E+01 0.226972E-01 - m_diagonalize : 0.375590E-01 0.521653E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255502E+00 0.354864E-02 - local pseudopotentials : 0.434065E-02 0.602868E-04 - non-local pseudopotentials : 0.293484E+01 0.407617E-01 - hartree potentials : 0.956202E-02 0.132806E-03 - ion-ion interaction : 0.212116E+01 0.294606E-01 - structure factors : 0.103760E+00 0.144111E-02 - phase factors : 0.598431E-04 0.831154E-06 - masking and packing : 0.417266E+00 0.579536E-02 - queue fft : 0.343726E+01 0.477398E-01 - queue fft (serial) : 0.183461E+01 0.254807E-01 - queue fft (message passing): 0.134549E+01 0.186874E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:03 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 46 -208.75361215 -9.6D-04 0.51949 0.17315 0.00033 0.00218 3563.6 - ok - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99919902638936 47.99999999999999 8.0097361064446204E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.086 0.322 > - a2=< -0.038 10.991 0.007 > - a3=< -1.356 -0.065 9.848 > + lattice: a1=< 6.635 -0.079 0.291 > + a2=< -0.033 10.984 -0.004 > + a3=< -1.375 -0.079 9.986 > reciprocal: b1=< 0.941 0.003 0.130 > b2=< 0.007 0.572 0.005 > - b3=< -0.031 -0.001 0.634 > - lattice: a= 6.643 b= 10.991 c= 9.941 - alpha= 90.310 beta= 95.055 gamma= 90.934 - omega= 722.9 + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.081 + alpha= 90.447 beta= 95.322 gamma= 90.850 + omega= 732.2 - density cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62845145 + madelung= 1.62605252 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -52643,88 +59818,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:07 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:16:45 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2086941231E+03 -0.38171E-02 0.59623E+00 - - 10 steepest descent iterations performed - 20 -0.2087016493E+03 -0.54367E-04 0.25733E-03 - 30 -0.2087017656E+03 -0.13253E-05 0.30387E-05 - 40 -0.2087017687E+03 -0.31918E-07 0.97938E-07 - 50 -0.2087017688E+03 -0.95521E-09 0.17997E-08 - 60 -0.2087017688E+03 -0.73098E-09 0.43940E-11 + 10 -0.2087455650E+03 -0.27537E-05 0.38733E-03 + 20 -0.2087455702E+03 -0.47696E-07 0.15433E-06 + 30 -0.2087455703E+03 -0.13072E-08 0.23053E-08 + 40 -0.2087455703E+03 -0.89022E-09 0.50289E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:25 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:16:57 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087017688E+03 ( -0.99382E+01/ion) - total orbital energy: 0.2306586001E+02 ( 0.48054E+00/electron) - hartree energy : 0.4788215984E+02 ( 0.99754E+00/electron) - exc-corr energy : -0.5267760029E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.1993320730E+03 ( -0.94920E+01/ion) + total energy : -0.2087455703E+03 ( -0.99403E+01/ion) + total orbital energy: 0.2237054422E+02 ( 0.46605E+00/electron) + hartree energy : 0.4825572634E+02 ( 0.10053E+01/electron) + exc-corr energy : -0.5252539613E+02 ( -0.10943E+01/electron) + ion-ion energy : -0.1982650415E+03 ( -0.94412E+01/ion) - kinetic (planewave) : 0.1487565379E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1490870589E+03 ( -0.31060E+01/electron) - V_nl (planewave) : -0.4243734388E+01 ( -0.88411E-01/electron) - V_Coul (planewave) : 0.9576431969E+02 ( 0.19951E+01/electron) - V_xc. (planewave) : -0.6812420432E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8449422101E+00 + kinetic (planewave) : 0.1480147804E+03 ( 0.30836E+01/electron) + V_local (planewave) : -0.1501630363E+03 ( -0.31284E+01/electron) + V_nl (planewave) : -0.4062602971E+01 ( -0.84638E-01/electron) + V_Coul (planewave) : 0.9651145267E+02 ( 0.20107E+01/electron) + V_xc. (planewave) : -0.6793004952E+02 ( -0.14152E+01/electron) + Virial Coefficient : -0.8488627678E+00 orbital energies: - 0.6774711E+00 ( 18.435eV) - 0.6098623E+00 ( 16.595eV) - 0.5888903E+00 ( 16.025eV) - 0.5698556E+00 ( 15.507eV) - 0.5641311E+00 ( 15.351eV) - 0.5455998E+00 ( 14.847eV) - 0.5332040E+00 ( 14.509eV) - 0.5214740E+00 ( 14.190eV) - 0.5129898E+00 ( 13.959eV) - 0.5094016E+00 ( 13.862eV) - 0.4753716E+00 ( 12.936eV) - 0.4687467E+00 ( 12.755eV) - 0.4677214E+00 ( 12.727eV) - 0.4425240E+00 ( 12.042eV) - 0.4349124E+00 ( 11.835eV) - 0.4240858E+00 ( 11.540eV) - 0.4223254E+00 ( 11.492eV) - 0.4072624E+00 ( 11.082eV) - 0.3882402E+00 ( 10.565eV) - 0.3770337E+00 ( 10.260eV) - 0.3507988E+00 ( 9.546eV) - 0.3476748E+00 ( 9.461eV) - 0.3315515E+00 ( 9.022eV) - 0.3205625E+00 ( 8.723eV) - 0.3003650E+00 ( 8.173eV) - 0.2955925E+00 ( 8.044eV) - 0.2945442E+00 ( 8.015eV) - 0.2654106E+00 ( 7.222eV) - 0.2634460E+00 ( 7.169eV) - 0.2206533E+00 ( 6.004eV) - 0.2170362E+00 ( 5.906eV) - 0.1869874E+00 ( 5.088eV) - 0.1848417E+00 ( 5.030eV) - 0.1616667E+00 ( 4.399eV) - 0.1507832E+00 ( 4.103eV) - 0.1013823E+00 ( 2.759eV) - -0.2925710E-01 ( -0.796eV) - -0.8379227E-01 ( -2.280eV) - -0.1201694E+00 ( -3.270eV) - -0.1324820E+00 ( -3.605eV) - -0.1632756E+00 ( -4.443eV) - -0.1753678E+00 ( -4.772eV) - -0.1836018E+00 ( -4.996eV) - -0.2180475E+00 ( -5.933eV) - -0.2598567E+00 ( -7.071eV) - -0.3016774E+00 ( -8.209eV) - -0.3176506E+00 ( -8.644eV) - -0.4162918E+00 ( -11.328eV) + 0.6501214E+00 ( 17.691eV) + 0.5870877E+00 ( 15.976eV) + 0.5834375E+00 ( 15.876eV) + 0.5715545E+00 ( 15.553eV) + 0.5511121E+00 ( 14.997eV) + 0.5390907E+00 ( 14.670eV) + 0.5236759E+00 ( 14.250eV) + 0.5163290E+00 ( 14.050eV) + 0.5062523E+00 ( 13.776eV) + 0.4892620E+00 ( 13.314eV) + 0.4727547E+00 ( 12.864eV) + 0.4697564E+00 ( 12.783eV) + 0.4617242E+00 ( 12.564eV) + 0.4350587E+00 ( 11.839eV) + 0.4314074E+00 ( 11.739eV) + 0.4173384E+00 ( 11.356eV) + 0.4116388E+00 ( 11.201eV) + 0.3969610E+00 ( 10.802eV) + 0.3861295E+00 ( 10.507eV) + 0.3767042E+00 ( 10.251eV) + 0.3567368E+00 ( 9.707eV) + 0.3418500E+00 ( 9.302eV) + 0.3207808E+00 ( 8.729eV) + 0.3180771E+00 ( 8.655eV) + 0.2964182E+00 ( 8.066eV) + 0.2899293E+00 ( 7.889eV) + 0.2892556E+00 ( 7.871eV) + 0.2609415E+00 ( 7.101eV) + 0.2523889E+00 ( 6.868eV) + 0.2289671E+00 ( 6.231eV) + 0.2058331E+00 ( 5.601eV) + 0.1803189E+00 ( 4.907eV) + 0.1799318E+00 ( 4.896eV) + 0.1425206E+00 ( 3.878eV) + 0.1410033E+00 ( 3.837eV) + 0.9183686E-01 ( 2.499eV) + -0.4465775E-01 ( -1.215eV) + -0.9209718E-01 ( -2.506eV) + -0.1364903E+00 ( -3.714eV) + -0.1421014E+00 ( -3.867eV) + -0.1715123E+00 ( -4.667eV) + -0.1725327E+00 ( -4.695eV) + -0.1824808E+00 ( -4.966eV) + -0.2245210E+00 ( -6.110eV) + -0.2608559E+00 ( -7.098eV) + -0.3034183E+00 ( -8.256eV) + -0.3320777E+00 ( -9.036eV) + -0.4261686E+00 ( -11.597eV) - Total PSPW energy : -0.2087017688E+03 + Total PSPW energy : -0.2087455703E+03 === Spin Contamination === @@ -52760,43 +59932,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307878E+01 - main loop : 0.183777E+02 - epilogue : 0.393310E-01 - total : 0.214958E+02 - cputime/step: 0.147022E+00 ( 125 evalulations, 51 linesearches) + prologue : 0.304569E+01 + main loop : 0.121417E+02 + epilogue : 0.376599E-01 + total : 0.152251E+02 + cputime/step: 0.164078E+00 ( 74 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.154207E+00 0.123366E-02 - dot products : 0.360348E+01 0.288278E-01 - geodesic : 0.314583E+01 0.251667E-01 - ffm_dgemm : 0.771537E+00 0.617229E-02 - fmf_dgemm : 0.247800E+01 0.198240E-01 - m_diagonalize : 0.595248E-01 0.476198E-03 + FFTs : 0.917501E-01 0.123987E-02 + dot products : 0.246556E+01 0.333183E-01 + geodesic : 0.222689E+01 0.300932E-01 + ffm_dgemm : 0.381268E+00 0.515227E-02 + fmf_dgemm : 0.166981E+01 0.225650E-01 + m_diagonalize : 0.368798E-01 0.498375E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.441893E+00 0.353514E-02 - local pseudopotentials : 0.704765E-03 0.563812E-05 - non-local pseudopotentials : 0.445391E+01 0.356313E-01 - hartree potentials : 0.164514E-01 0.131611E-03 - ion-ion interaction : 0.176919E+01 0.141535E-01 - structure factors : 0.142801E+00 0.114241E-02 - phase factors : 0.529289E-04 0.423431E-06 - masking and packing : 0.615912E+00 0.492729E-02 - queue fft : 0.576454E+01 0.461163E-01 - queue fft (serial) : 0.315053E+01 0.252043E-01 - queue fft (message passing): 0.216421E+01 0.173137E-01 + exchange correlation : 0.261204E+00 0.352978E-02 + local pseudopotentials : 0.588894E-03 0.795803E-05 + non-local pseudopotentials : 0.326695E+01 0.441479E-01 + hartree potentials : 0.117671E-01 0.159016E-03 + ion-ion interaction : 0.117954E+01 0.159398E-01 + structure factors : 0.985017E-01 0.133110E-02 + phase factors : 0.689030E-04 0.931121E-06 + masking and packing : 0.337291E+00 0.455798E-02 + queue fft : 0.342031E+01 0.462204E-01 + queue fft (serial) : 0.184076E+01 0.248752E-01 + queue fft (message passing): 0.128294E+01 0.173370E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:50:25 2011 <<< - Line search: - step= 1.00 grad=-5.2D-02 hess= 1.0D-01 energy= -208.701769 mode=bracket - new step= 0.25 predicted energy= -208.760074 + >>> JOB COMPLETED AT Thu Apr 7 08:16:57 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -52812,7 +59981,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:25 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:16:57 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -52897,2510 +60066,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.310 > - a2=< -0.036 10.987 0.002 > - a3=< -1.364 -0.071 9.918 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.629 > - lattice: a= 6.642 b= 10.987 c= 10.012 - alpha= 90.371 beta= 95.148 gamma= 90.895 - omega= 727.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62723678 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087482540E+03 -0.22737E-02 0.33352E+00 - - 10 steepest descent iterations performed - 20 -0.2087526589E+03 -0.29180E-04 0.14928E-03 - 30 -0.2087527230E+03 -0.66964E-06 0.16009E-05 - 40 -0.2087527248E+03 -0.15126E-07 0.50430E-07 - 50 -0.2087527248E+03 -0.82042E-09 0.86773E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:50:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087527248E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2265608307E+02 ( 0.47200E+00/electron) - hartree energy : 0.4837797962E+02 ( 0.10079E+01/electron) - exc-corr energy : -0.5261010551E+02 ( -0.10960E+01/electron) - ion-ion energy : -0.1984599398E+03 ( -0.94505E+01/ion) - - kinetic (planewave) : 0.1484633811E+03 ( 0.30930E+01/electron) - V_local (planewave) : -0.1503179515E+03 ( -0.31316E+01/electron) - V_nl (planewave) : -0.4206088676E+01 ( -0.87627E-01/electron) - V_Coul (planewave) : 0.9675595924E+02 ( 0.20157E+01/electron) - V_xc. (planewave) : -0.6803921703E+02 ( -0.14175E+01/electron) - Virial Coefficient : -0.8473961531E+00 - - orbital energies: - 0.6642938E+00 ( 18.076eV) - 0.5970901E+00 ( 16.248eV) - 0.5837695E+00 ( 15.885eV) - 0.5656378E+00 ( 15.392eV) - 0.5598454E+00 ( 15.234eV) - 0.5430623E+00 ( 14.778eV) - 0.5271630E+00 ( 14.345eV) - 0.5189286E+00 ( 14.121eV) - 0.5075301E+00 ( 13.811eV) - 0.4987244E+00 ( 13.571eV) - 0.4706769E+00 ( 12.808eV) - 0.4686058E+00 ( 12.752eV) - 0.4668519E+00 ( 12.704eV) - 0.4367088E+00 ( 11.884eV) - 0.4345820E+00 ( 11.826eV) - 0.4229986E+00 ( 11.510eV) - 0.4162964E+00 ( 11.328eV) - 0.4027053E+00 ( 10.958eV) - 0.3873146E+00 ( 10.539eV) - 0.3787695E+00 ( 10.307eV) - 0.3533123E+00 ( 9.614eV) - 0.3431155E+00 ( 9.337eV) - 0.3265480E+00 ( 8.886eV) - 0.3190310E+00 ( 8.681eV) - 0.2986029E+00 ( 8.125eV) - 0.2919337E+00 ( 7.944eV) - 0.2903317E+00 ( 7.900eV) - 0.2629629E+00 ( 7.156eV) - 0.2577229E+00 ( 7.013eV) - 0.2261979E+00 ( 6.155eV) - 0.2099602E+00 ( 5.713eV) - 0.1844390E+00 ( 5.019eV) - 0.1802107E+00 ( 4.904eV) - 0.1484098E+00 ( 4.038eV) - 0.1463860E+00 ( 3.983eV) - 0.9110741E-01 ( 2.479eV) - -0.3623319E-01 ( -0.986eV) - -0.8810201E-01 ( -2.397eV) - -0.1301045E+00 ( -3.540eV) - -0.1383515E+00 ( -3.765eV) - -0.1686679E+00 ( -4.590eV) - -0.1746546E+00 ( -4.753eV) - -0.1831342E+00 ( -4.983eV) - -0.2196677E+00 ( -5.978eV) - -0.2601567E+00 ( -7.079eV) - -0.3044791E+00 ( -8.285eV) - -0.3267705E+00 ( -8.892eV) - -0.4234631E+00 ( -11.523eV) - - Total PSPW energy : -0.2087527248E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309874E+01 - main loop : 0.177619E+02 - epilogue : 0.359888E-01 - total : 0.208967E+02 - cputime/step: 0.148016E+00 ( 120 evalulations, 49 linesearches) - - -Time spent doing total step - FFTs : 0.149168E+00 0.124307E-02 - dot products : 0.341222E+01 0.284351E-01 - geodesic : 0.324095E+01 0.270079E-01 - ffm_dgemm : 0.762960E+00 0.635800E-02 - fmf_dgemm : 0.257378E+01 0.214482E-01 - m_diagonalize : 0.578482E-01 0.482068E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.424743E+00 0.353953E-02 - local pseudopotentials : 0.585794E-03 0.488162E-05 - non-local pseudopotentials : 0.428077E+01 0.356731E-01 - hartree potentials : 0.150654E-01 0.125545E-03 - ion-ion interaction : 0.147465E+01 0.122888E-01 - structure factors : 0.125570E+00 0.104642E-02 - phase factors : 0.629425E-04 0.524521E-06 - masking and packing : 0.622632E+00 0.518860E-02 - queue fft : 0.564241E+01 0.470201E-01 - queue fft (serial) : 0.304873E+01 0.254061E-01 - queue fft (message passing): 0.216492E+01 0.180410E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:50:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:50:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.307 > - a2=< -0.035 10.985 0.001 > - a3=< -1.366 -0.073 9.936 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.029 - alpha= 90.386 beta= 95.171 gamma= 90.885 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62692374 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:50:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087501726E+03 -0.14328E-03 0.21817E-01 - 20 -0.2087504460E+03 -0.24701E-05 0.95581E-05 - 30 -0.2087504511E+03 -0.62361E-07 0.94802E-07 - 40 -0.2087504512E+03 -0.11275E-08 0.30992E-08 - 50 -0.2087504512E+03 -0.83666E-09 0.31314E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087504512E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2256209476E+02 ( 0.47004E+00/electron) - hartree energy : 0.4849254427E+02 ( 0.10103E+01/electron) - exc-corr energy : -0.5259274444E+02 ( -0.10957E+01/electron) - ion-ion energy : -0.1982444253E+03 ( -0.94402E+01/ion) - - kinetic (planewave) : 0.1483717600E+03 ( 0.30911E+01/electron) - V_local (planewave) : -0.1506008538E+03 ( -0.31375E+01/electron) - V_nl (planewave) : -0.4176731967E+01 ( -0.87015E-01/electron) - V_Coul (planewave) : 0.9698508854E+02 ( 0.20205E+01/electron) - V_xc. (planewave) : -0.6801716802E+02 ( -0.14170E+01/electron) - Virial Coefficient : -0.8479353836E+00 - - orbital energies: - 0.6611211E+00 ( 17.990eV) - 0.5937941E+00 ( 16.158eV) - 0.5829370E+00 ( 15.863eV) - 0.5659019E+00 ( 15.399eV) - 0.5578121E+00 ( 15.179eV) - 0.5419007E+00 ( 14.746eV) - 0.5256990E+00 ( 14.305eV) - 0.5183386E+00 ( 14.105eV) - 0.5064791E+00 ( 13.782eV) - 0.4961975E+00 ( 13.502eV) - 0.4698102E+00 ( 12.784eV) - 0.4689390E+00 ( 12.761eV) - 0.4661473E+00 ( 12.685eV) - 0.4355296E+00 ( 11.851eV) - 0.4344968E+00 ( 11.823eV) - 0.4227389E+00 ( 11.503eV) - 0.4150580E+00 ( 11.294eV) - 0.4016782E+00 ( 10.930eV) - 0.3877632E+00 ( 10.552eV) - 0.3787090E+00 ( 10.305eV) - 0.3545993E+00 ( 9.649eV) - 0.3415074E+00 ( 9.293eV) - 0.3256148E+00 ( 8.861eV) - 0.3187429E+00 ( 8.674eV) - 0.2985677E+00 ( 8.125eV) - 0.2910243E+00 ( 7.919eV) - 0.2891030E+00 ( 7.867eV) - 0.2629161E+00 ( 7.154eV) - 0.2562979E+00 ( 6.974eV) - 0.2273310E+00 ( 6.186eV) - 0.2081973E+00 ( 5.665eV) - 0.1844741E+00 ( 5.020eV) - 0.1789007E+00 ( 4.868eV) - 0.1452617E+00 ( 3.953eV) - 0.1451256E+00 ( 3.949eV) - 0.8914430E-01 ( 2.426eV) - -0.3806389E-01 ( -1.036eV) - -0.8929621E-01 ( -2.430eV) - -0.1326433E+00 ( -3.609eV) - -0.1399626E+00 ( -3.809eV) - -0.1698282E+00 ( -4.621eV) - -0.1741220E+00 ( -4.738eV) - -0.1830424E+00 ( -4.981eV) - -0.2202143E+00 ( -5.992eV) - -0.2603463E+00 ( -7.084eV) - -0.3052175E+00 ( -8.305eV) - -0.3288817E+00 ( -8.949eV) - -0.4251939E+00 ( -11.570eV) - - Total PSPW energy : -0.2087504512E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306657E+01 - main loop : 0.145268E+02 - epilogue : 0.362220E-01 - total : 0.176296E+02 - cputime/step: 0.154541E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114123E+00 0.121407E-02 - dot products : 0.274849E+01 0.292392E-01 - geodesic : 0.270296E+01 0.287549E-01 - ffm_dgemm : 0.519433E+00 0.552588E-02 - fmf_dgemm : 0.205991E+01 0.219139E-01 - m_diagonalize : 0.484014E-01 0.514908E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.334632E+00 0.355991E-02 - local pseudopotentials : 0.575066E-03 0.611772E-05 - non-local pseudopotentials : 0.350508E+01 0.372881E-01 - hartree potentials : 0.130522E-01 0.138853E-03 - ion-ion interaction : 0.148926E+01 0.158432E-01 - structure factors : 0.116482E+00 0.123917E-02 - phase factors : 0.538826E-04 0.573219E-06 - masking and packing : 0.468572E+00 0.498481E-02 - queue fft : 0.440385E+01 0.468495E-01 - queue fft (serial) : 0.239703E+01 0.255003E-01 - queue fft (message passing): 0.166763E+01 0.177407E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.305 > - a2=< -0.035 10.985 0.000 > - a3=< -1.367 -0.074 9.947 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.641 b= 10.985 c= 10.041 - alpha= 90.397 beta= 95.186 gamma= 90.879 - omega= 729.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62671291 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087502282E+03 -0.63305E-04 0.97145E-02 - 20 -0.2087503489E+03 -0.11065E-05 0.41398E-05 - 30 -0.2087503511E+03 -0.27701E-07 0.42217E-07 - 40 -0.2087503512E+03 -0.54428E-09 0.13401E-08 - 50 -0.2087503512E+03 -0.36808E-09 0.13266E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087503512E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2249998957E+02 ( 0.46875E+00/electron) - hartree energy : 0.4857109439E+02 ( 0.10119E+01/electron) - exc-corr energy : -0.5258226943E+02 ( -0.10955E+01/electron) - ion-ion energy : -0.1981008788E+03 ( -0.94334E+01/ion) - - kinetic (planewave) : 0.1483164839E+03 ( 0.30899E+01/electron) - V_local (planewave) : -0.1507983845E+03 ( -0.31416E+01/electron) - V_nl (planewave) : -0.4156396628E+01 ( -0.86592E-01/electron) - V_Coul (planewave) : 0.9714218877E+02 ( 0.20238E+01/electron) - V_xc. (planewave) : -0.6800390191E+02 ( -0.14167E+01/electron) - Virial Coefficient : -0.8482974449E+00 - - orbital energies: - 0.6589574E+00 ( 17.931eV) - 0.5914623E+00 ( 16.095eV) - 0.5824278E+00 ( 15.849eV) - 0.5661742E+00 ( 15.407eV) - 0.5566788E+00 ( 15.148eV) - 0.5407360E+00 ( 14.714eV) - 0.5247622E+00 ( 14.280eV) - 0.5179936E+00 ( 14.095eV) - 0.5056422E+00 ( 13.759eV) - 0.4945466E+00 ( 13.457eV) - 0.4695213E+00 ( 12.776eV) - 0.4693036E+00 ( 12.771eV) - 0.4652815E+00 ( 12.661eV) - 0.4348125E+00 ( 11.832eV) - 0.4343525E+00 ( 11.819eV) - 0.4227558E+00 ( 11.504eV) - 0.4142566E+00 ( 11.273eV) - 0.4009988E+00 ( 10.912eV) - 0.3881321E+00 ( 10.562eV) - 0.3784573E+00 ( 10.298eV) - 0.3555614E+00 ( 9.675eV) - 0.3406293E+00 ( 9.269eV) - 0.3250138E+00 ( 8.844eV) - 0.3185796E+00 ( 8.669eV) - 0.2985631E+00 ( 8.124eV) - 0.2903440E+00 ( 7.901eV) - 0.2882703E+00 ( 7.844eV) - 0.2627779E+00 ( 7.151eV) - 0.2553451E+00 ( 6.948eV) - 0.2280884E+00 ( 6.207eV) - 0.2069991E+00 ( 5.633eV) - 0.1843852E+00 ( 5.017eV) - 0.1780378E+00 ( 4.845eV) - 0.1443855E+00 ( 3.929eV) - 0.1429803E+00 ( 3.891eV) - 0.8803109E-01 ( 2.395eV) - -0.3928044E-01 ( -1.069eV) - -0.9007614E-01 ( -2.451eV) - -0.1343151E+00 ( -3.655eV) - -0.1410145E+00 ( -3.837eV) - -0.1704915E+00 ( -4.639eV) - -0.1737224E+00 ( -4.727eV) - -0.1830167E+00 ( -4.980eV) - -0.2205316E+00 ( -6.001eV) - -0.2604483E+00 ( -7.087eV) - -0.3057077E+00 ( -8.319eV) - -0.3303003E+00 ( -8.988eV) - -0.4263460E+00 ( -11.602eV) - - Total PSPW energy : -0.2087503512E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311348E+01 - main loop : 0.149297E+02 - epilogue : 0.371499E-01 - total : 0.180803E+02 - cputime/step: 0.157155E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117584E+00 0.123772E-02 - dot products : 0.281798E+01 0.296629E-01 - geodesic : 0.284555E+01 0.299532E-01 - ffm_dgemm : 0.526236E+00 0.553933E-02 - fmf_dgemm : 0.215118E+01 0.226440E-01 - m_diagonalize : 0.487270E-01 0.512916E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339941E+00 0.357832E-02 - local pseudopotentials : 0.638008E-03 0.671587E-05 - non-local pseudopotentials : 0.363323E+01 0.382446E-01 - hartree potentials : 0.135303E-01 0.142424E-03 - ion-ion interaction : 0.149639E+01 0.157515E-01 - structure factors : 0.117718E+00 0.123913E-02 - phase factors : 0.638962E-04 0.672591E-06 - masking and packing : 0.478800E+00 0.504000E-02 - queue fft : 0.447529E+01 0.471083E-01 - queue fft (serial) : 0.243298E+01 0.256103E-01 - queue fft (message passing): 0.169763E+01 0.178698E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:22 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995561193242 48.00000000000001 4.4388067578893242E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.307 > - a2=< -0.035 10.985 0.001 > - a3=< -1.366 -0.073 9.936 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.029 - alpha= 90.386 beta= 95.171 gamma= 90.885 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62692374 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087510437E+03 -0.54357E-04 0.92432E-02 - 20 -0.2087511478E+03 -0.94239E-06 0.35559E-05 - 30 -0.2087511497E+03 -0.24243E-07 0.36723E-07 - 40 -0.2087511498E+03 -0.46353E-09 0.11739E-08 - 50 -0.2087511498E+03 -0.31950E-09 0.11895E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087511498E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2256689821E+02 ( 0.47014E+00/electron) - hartree energy : 0.4846568207E+02 ( 0.10097E+01/electron) - exc-corr energy : -0.5259193152E+02 ( -0.10957E+01/electron) - ion-ion energy : -0.1982764483E+03 ( -0.94417E+01/ion) - - kinetic (planewave) : 0.1483658458E+03 ( 0.30910E+01/electron) - V_local (planewave) : -0.1505407878E+03 ( -0.31363E+01/electron) - V_nl (planewave) : -0.4173509995E+01 ( -0.86948E-01/electron) - V_Coul (planewave) : 0.9693136413E+02 ( 0.20194E+01/electron) - V_xc. (planewave) : -0.6801601395E+02 ( -0.14170E+01/electron) - Virial Coefficient : -0.8478969463E+00 - - orbital energies: - 0.6607293E+00 ( 17.980eV) - 0.5938846E+00 ( 16.161eV) - 0.5828452E+00 ( 15.860eV) - 0.5659009E+00 ( 15.399eV) - 0.5577070E+00 ( 15.176eV) - 0.5418200E+00 ( 14.744eV) - 0.5257089E+00 ( 14.305eV) - 0.5183717E+00 ( 14.106eV) - 0.5065639E+00 ( 13.784eV) - 0.4963158E+00 ( 13.506eV) - 0.4699878E+00 ( 12.789eV) - 0.4692859E+00 ( 12.770eV) - 0.4659651E+00 ( 12.680eV) - 0.4354026E+00 ( 11.848eV) - 0.4344607E+00 ( 11.822eV) - 0.4227723E+00 ( 11.504eV) - 0.4149509E+00 ( 11.291eV) - 0.4014801E+00 ( 10.925eV) - 0.3876887E+00 ( 10.550eV) - 0.3787344E+00 ( 10.306eV) - 0.3546748E+00 ( 9.651eV) - 0.3415387E+00 ( 9.294eV) - 0.3255635E+00 ( 8.859eV) - 0.3186359E+00 ( 8.671eV) - 0.2986003E+00 ( 8.125eV) - 0.2910985E+00 ( 7.921eV) - 0.2894364E+00 ( 7.876eV) - 0.2630993E+00 ( 7.159eV) - 0.2563573E+00 ( 6.976eV) - 0.2274389E+00 ( 6.189eV) - 0.2084330E+00 ( 5.672eV) - 0.1844062E+00 ( 5.018eV) - 0.1790563E+00 ( 4.872eV) - 0.1456345E+00 ( 3.963eV) - 0.1454523E+00 ( 3.958eV) - 0.8953303E-01 ( 2.436eV) - -0.3837478E-01 ( -1.044eV) - -0.8938931E-01 ( -2.432eV) - -0.1327561E+00 ( -3.613eV) - -0.1402376E+00 ( -3.816eV) - -0.1700291E+00 ( -4.627eV) - -0.1735866E+00 ( -4.724eV) - -0.1826638E+00 ( -4.971eV) - -0.2204291E+00 ( -5.998eV) - -0.2601105E+00 ( -7.078eV) - -0.3050150E+00 ( -8.300eV) - -0.3285938E+00 ( -8.942eV) - -0.4249004E+00 ( -11.562eV) - - Total PSPW energy : -0.2087511498E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313095E+01 - main loop : 0.144385E+02 - epilogue : 0.402741E-01 - total : 0.176097E+02 - cputime/step: 0.155252E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115065E+00 0.123726E-02 - dot products : 0.269047E+01 0.289298E-01 - geodesic : 0.268232E+01 0.288421E-01 - ffm_dgemm : 0.531177E+00 0.571158E-02 - fmf_dgemm : 0.208258E+01 0.223934E-01 - m_diagonalize : 0.487227E-01 0.523900E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333458E+00 0.358557E-02 - local pseudopotentials : 0.614166E-03 0.660394E-05 - non-local pseudopotentials : 0.342884E+01 0.368692E-01 - hartree potentials : 0.127444E-01 0.137037E-03 - ion-ion interaction : 0.150140E+01 0.161441E-01 - structure factors : 0.114921E+00 0.123571E-02 - phase factors : 0.569820E-04 0.612710E-06 - masking and packing : 0.485772E+00 0.522336E-02 - queue fft : 0.442557E+01 0.475867E-01 - queue fft (serial) : 0.238999E+01 0.256988E-01 - queue fft (message passing): 0.169929E+01 0.182720E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:39 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.307 > - a2=< -0.035 10.985 0.001 > - a3=< -1.366 -0.073 9.936 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.029 - alpha= 90.386 beta= 95.171 gamma= 90.885 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62692374 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087523510E+03 -0.20047E-05 0.32918E-03 - 20 -0.2087523550E+03 -0.41443E-07 0.14095E-06 - 30 -0.2087523551E+03 -0.12041E-08 0.23261E-08 - 40 -0.2087523551E+03 -0.83128E-09 0.50111E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:51:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087523551E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2257624692E+02 ( 0.47034E+00/electron) - hartree energy : 0.4841230471E+02 ( 0.10086E+01/electron) - exc-corr energy : -0.5259037318E+02 ( -0.10956E+01/electron) - ion-ion energy : -0.1983397189E+03 ( -0.94447E+01/ion) - - kinetic (planewave) : 0.1483544435E+03 ( 0.30907E+01/electron) - V_local (planewave) : -0.1504220022E+03 ( -0.31338E+01/electron) - V_nl (planewave) : -0.4167008920E+01 ( -0.86813E-01/electron) - V_Coul (planewave) : 0.9682460942E+02 ( 0.20172E+01/electron) - V_xc. (planewave) : -0.6801379486E+02 ( -0.14170E+01/electron) - Virial Coefficient : -0.8478222398E+00 - - orbital energies: - 0.6599423E+00 ( 17.958eV) - 0.5940650E+00 ( 16.165eV) - 0.5826626E+00 ( 15.855eV) - 0.5658964E+00 ( 15.399eV) - 0.5574920E+00 ( 15.170eV) - 0.5416589E+00 ( 14.739eV) - 0.5257289E+00 ( 14.306eV) - 0.5184369E+00 ( 14.107eV) - 0.5067344E+00 ( 13.789eV) - 0.4965693E+00 ( 13.512eV) - 0.4703870E+00 ( 12.800eV) - 0.4699525E+00 ( 12.788eV) - 0.4655448E+00 ( 12.668eV) - 0.4351566E+00 ( 11.841eV) - 0.4343869E+00 ( 11.820eV) - 0.4228425E+00 ( 11.506eV) - 0.4147313E+00 ( 11.286eV) - 0.4010757E+00 ( 10.914eV) - 0.3875437E+00 ( 10.546eV) - 0.3787769E+00 ( 10.307eV) - 0.3548368E+00 ( 9.656eV) - 0.3415899E+00 ( 9.295eV) - 0.3254611E+00 ( 8.856eV) - 0.3184126E+00 ( 8.665eV) - 0.2986701E+00 ( 8.127eV) - 0.2912434E+00 ( 7.925eV) - 0.2901065E+00 ( 7.894eV) - 0.2634666E+00 ( 7.169eV) - 0.2564719E+00 ( 6.979eV) - 0.2276598E+00 ( 6.195eV) - 0.2088975E+00 ( 5.684eV) - 0.1842602E+00 ( 5.014eV) - 0.1793703E+00 ( 4.881eV) - 0.1463721E+00 ( 3.983eV) - 0.1461026E+00 ( 3.976eV) - 0.9030733E-01 ( 2.457eV) - -0.3900174E-01 ( -1.061eV) - -0.8957622E-01 ( -2.438eV) - -0.1329829E+00 ( -3.619eV) - -0.1407807E+00 ( -3.831eV) - -0.1704300E+00 ( -4.638eV) - -0.1725319E+00 ( -4.695eV) - -0.1819131E+00 ( -4.950eV) - -0.2208718E+00 ( -6.010eV) - -0.2596439E+00 ( -7.065eV) - -0.3046082E+00 ( -8.289eV) - -0.3280323E+00 ( -8.926eV) - -0.4243174E+00 ( -11.546eV) - - Total PSPW energy : -0.2087523551E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229480E+00 - main loop : 0.112476E+02 - epilogue : 0.385821E-01 - total : 0.115156E+02 - cputime/step: 0.156216E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.879636E-01 0.122172E-02 - dot products : 0.213815E+01 0.296965E-01 - geodesic : 0.205629E+01 0.285596E-01 - ffm_dgemm : 0.393629E+00 0.546707E-02 - fmf_dgemm : 0.155739E+01 0.216305E-01 - m_diagonalize : 0.365891E-01 0.508183E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257241E+00 0.357279E-02 - local pseudopotentials : 0.796080E-03 0.110567E-04 - non-local pseudopotentials : 0.275275E+01 0.382326E-01 - hartree potentials : 0.101297E-01 0.140690E-03 - ion-ion interaction : 0.119226E+01 0.165591E-01 - structure factors : 0.938003E-01 0.130278E-02 - phase factors : 0.603199E-04 0.837776E-06 - masking and packing : 0.359339E+00 0.499082E-02 - queue fft : 0.337205E+01 0.468341E-01 - queue fft (serial) : 0.184254E+01 0.255908E-01 - queue fft (message passing): 0.127030E+01 0.176430E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:51:51 2011 <<< -warning: line search wanted E= -208.760074 found E= -208.752725 Giving up search, set alpha= 0.03 - - -------- - Step 47 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.04931601 5.22445056 3.09035272 - 2 Si 14.0000 4.18399227 5.60637661 7.15514272 - 3 Si 14.0000 1.29559493 9.66712817 4.22694687 - 4 Si 14.0000 3.93771334 1.16369900 6.01854858 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79692592 7.71578706 8.75148807 - 7 Mg 12.0000 4.43638235 3.11504010 1.49400737 - 8 O 8.0000 0.67517899 8.24338194 1.69031783 - 9 O 8.0000 4.55812929 2.58744523 8.55517761 - 10 O 8.0000 3.61075739 6.68175569 3.87866611 - 11 O 8.0000 1.62255089 4.14907148 6.36682933 - 12 O 8.0000 1.75351238 4.50099884 0.20648669 - 13 O 8.0000 3.47979589 6.32982832 10.03900876 - 14 O 8.0000 1.47958488 1.46507615 2.68823374 - 15 O 8.0000 3.75372339 9.36575102 7.55726170 - 16 O 8.0000 4.47102406 10.48942676 3.53645371 - 17 O 8.0000 0.76228421 0.34140041 6.70904174 - 18 O 8.0000 0.06424415 7.29897895 5.61957955 - 19 O 8.0000 5.16906412 3.53184822 4.62591589 - 20 H 1.0000 4.58413985 8.16247665 3.87419129 - 21 H 1.0000 0.64916843 2.66835051 6.37130415 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.939 > - a= 6.642 b= 10.985 c= 10.032 - alpha= 90.389 beta= 95.175 gamma= 90.884 - omega= 728.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:51:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.081 0.306 > - a2=< -0.035 10.985 0.000 > - a3=< -1.366 -0.073 9.939 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.628 > - lattice: a= 6.642 b= 10.985 c= 10.032 - alpha= 90.389 beta= 95.175 gamma= 90.884 - omega= 728.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62687119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:51:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087489479E+03 -0.45742E-05 0.92634E-03 - 20 -0.2087489564E+03 -0.88969E-07 0.29295E-06 - 30 -0.2087489566E+03 -0.27973E-08 0.58191E-08 - 40 -0.2087489566E+03 -0.98703E-09 0.65010E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087489566E+03 ( -0.99404E+01/ion) - total orbital energy: 0.2254663805E+02 ( 0.46972E+00/electron) - hartree energy : 0.4851066593E+02 ( 0.10106E+01/electron) - exc-corr energy : -0.5258976529E+02 ( -0.10956E+01/electron) - ion-ion energy : -0.1982085373E+03 ( -0.94385E+01/ion) - - kinetic (planewave) : 0.1483538732E+03 ( 0.30907E+01/electron) - V_local (planewave) : -0.1506456002E+03 ( -0.31385E+01/electron) - V_nl (planewave) : -0.4169593011E+01 ( -0.86867E-01/electron) - V_Coul (planewave) : 0.9702133185E+02 ( 0.20213E+01/electron) - V_xc. (planewave) : -0.6801337378E+02 ( -0.14169E+01/electron) - Virial Coefficient : -0.8480212375E+00 - - orbital energies: - 0.6605874E+00 ( 17.976eV) - 0.5932225E+00 ( 16.143eV) - 0.5828114E+00 ( 15.859eV) - 0.5659502E+00 ( 15.400eV) - 0.5575036E+00 ( 15.171eV) - 0.5416588E+00 ( 14.739eV) - 0.5254835E+00 ( 14.299eV) - 0.5182647E+00 ( 14.103eV) - 0.5063182E+00 ( 13.778eV) - 0.4957995E+00 ( 13.491eV) - 0.4696869E+00 ( 12.781eV) - 0.4690086E+00 ( 12.762eV) - 0.4659791E+00 ( 12.680eV) - 0.4353473E+00 ( 11.846eV) - 0.4344813E+00 ( 11.823eV) - 0.4227463E+00 ( 11.504eV) - 0.4148550E+00 ( 11.289eV) - 0.4015218E+00 ( 10.926eV) - 0.3878590E+00 ( 10.554eV) - 0.3786611E+00 ( 10.304eV) - 0.3548486E+00 ( 9.656eV) - 0.3412755E+00 ( 9.287eV) - 0.3254644E+00 ( 8.856eV) - 0.3187069E+00 ( 8.673eV) - 0.2985600E+00 ( 8.124eV) - 0.2908721E+00 ( 7.915eV) - 0.2888989E+00 ( 7.861eV) - 0.2629095E+00 ( 7.154eV) - 0.2560478E+00 ( 6.967eV) - 0.2275224E+00 ( 6.191eV) - 0.2079020E+00 ( 5.657eV) - 0.1844603E+00 ( 5.019eV) - 0.1786999E+00 ( 4.863eV) - 0.1450670E+00 ( 3.948eV) - 0.1445873E+00 ( 3.934eV) - 0.8882506E-01 ( 2.417eV) - -0.3837941E-01 ( -1.044eV) - -0.8950882E-01 ( -2.436eV) - -0.1330756E+00 ( -3.621eV) - -0.1402431E+00 ( -3.816eV) - -0.1700196E+00 ( -4.627eV) - -0.1740307E+00 ( -4.736eV) - -0.1830402E+00 ( -4.981eV) - -0.2203119E+00 ( -5.995eV) - -0.2603853E+00 ( -7.085eV) - -0.3053498E+00 ( -8.309eV) - -0.3292423E+00 ( -8.959eV) - -0.4254882E+00 ( -11.578eV) - - Total PSPW energy : -0.2087489566E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01435 -0.00061 -0.02022 ) - 2 Si ( 0.01435 0.00061 0.02022 ) - 3 Si ( -0.01225 0.00026 -0.02834 ) - 4 Si ( 0.01225 -0.00026 0.02834 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01000 0.01494 0.02950 ) - 7 Mg ( -0.01000 -0.01494 -0.02950 ) - 8 O ( -0.00153 0.00352 -0.00267 ) - 9 O ( 0.00153 -0.00352 0.00267 ) - 10 O ( 0.00226 -0.00084 0.05117 ) - 11 O ( -0.00226 0.00084 -0.05117 ) - 12 O ( -0.02324 0.01257 0.02595 ) - 13 O ( 0.02324 -0.01257 -0.02595 ) - 14 O ( 0.02392 -0.00702 -0.02027 ) - 15 O ( -0.02392 0.00702 0.02027 ) - 16 O ( 0.00416 0.00049 -0.02399 ) - 17 O ( -0.00416 -0.00049 0.02399 ) - 18 O ( -0.01846 -0.02734 0.00508 ) - 19 O ( 0.01846 0.02734 -0.00508 ) - 20 H ( 0.01072 0.01362 -0.04015 ) - 21 H ( -0.01072 -0.01362 0.04015 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.151204E+00 - |F|/nion = 0.720020E-02 - max|Fatom|= 0.512258E-01 ( 2.634eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00209 0.02729 -0.05482 ) - ( 0.03576 -0.00945 -0.04859 ) - ( -0.06236 -0.04278 0.09758 ) - =================================================== - |S| = 0.15074E+00 - pressure = 0.287E-01 au - = 0.844E+01 Mbar - = 0.844E+03 GPa - = 0.833E+07 atm - - - dE/da = -0.00540 - dE/db = -0.00953 - dE/dc = 0.10449 - dE/dalpha = 0.48520 - dE/dbeta = 0.41311 - dE/dgamma = -0.23362 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314821E+01 - main loop : 0.162618E+02 - epilogue : 0.398991E-01 - total : 0.194499E+02 - cputime/step: 0.216824E+00 ( 75 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.119178E+00 0.158904E-02 - dot products : 0.238427E+01 0.317902E-01 - geodesic : 0.224091E+01 0.298788E-01 - ffm_dgemm : 0.430651E+00 0.574201E-02 - fmf_dgemm : 0.168656E+01 0.224874E-01 - m_diagonalize : 0.398417E-01 0.531222E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.267840E+00 0.357120E-02 - local pseudopotentials : 0.495577E-02 0.660769E-04 - non-local pseudopotentials : 0.301360E+01 0.401814E-01 - hartree potentials : 0.100248E-01 0.133664E-03 - ion-ion interaction : 0.213300E+01 0.284399E-01 - structure factors : 0.107602E+00 0.143469E-02 - phase factors : 0.550747E-04 0.734329E-06 - masking and packing : 0.424969E+00 0.566626E-02 - queue fft : 0.358770E+01 0.478360E-01 - queue fft (serial) : 0.192487E+01 0.256649E-01 - queue fft (message passing): 0.139317E+01 0.185756E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:10 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 47 -208.74895664 4.7D-03 0.50553 0.17300 0.00048 0.00293 3690.3 - ok - - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987658546284 48.00000000000001 1.2341453716402384E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.309 > - a2=< -0.035 10.986 0.002 > - a3=< -1.364 -0.072 9.921 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.629 > - lattice: a= 6.642 b= 10.986 c= 10.015 - alpha= 90.376 beta= 95.156 gamma= 90.892 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62718245 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087576218E+03 -0.50706E-03 0.93300E-01 - 20 -0.2087585869E+03 -0.88762E-05 0.33057E-04 - 30 -0.2087586055E+03 -0.24271E-06 0.34271E-06 - 40 -0.2087586060E+03 -0.55548E-08 0.12985E-07 - 50 -0.2087586060E+03 -0.74270E-09 0.18329E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087586060E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2267665520E+02 ( 0.47243E+00/electron) - hartree energy : 0.4821774660E+02 ( 0.10045E+01/electron) - exc-corr energy : -0.5260778117E+02 ( -0.10960E+01/electron) - ion-ion energy : -0.1986457492E+03 ( -0.94593E+01/ion) - - kinetic (planewave) : 0.1484622385E+03 ( 0.30930E+01/electron) - V_local (planewave) : -0.1499672355E+03 ( -0.31243E+01/electron) - V_nl (planewave) : -0.4217825266E+01 ( -0.87871E-01/electron) - V_Coul (planewave) : 0.9643549321E+02 ( 0.20091E+01/electron) - V_xc. (planewave) : -0.6803601575E+02 ( -0.14174E+01/electron) - Virial Coefficient : -0.8472564106E+00 - - orbital energies: - 0.6625347E+00 ( 18.029eV) - 0.5982504E+00 ( 16.279eV) - 0.5855618E+00 ( 15.934eV) - 0.5673076E+00 ( 15.437eV) - 0.5616801E+00 ( 15.284eV) - 0.5427031E+00 ( 14.768eV) - 0.5281346E+00 ( 14.371eV) - 0.5183896E+00 ( 14.106eV) - 0.5074706E+00 ( 13.809eV) - 0.5001828E+00 ( 13.611eV) - 0.4705090E+00 ( 12.803eV) - 0.4676586E+00 ( 12.726eV) - 0.4664442E+00 ( 12.693eV) - 0.4380078E+00 ( 11.919eV) - 0.4348346E+00 ( 11.833eV) - 0.4203319E+00 ( 11.438eV) - 0.4157801E+00 ( 11.314eV) - 0.4032753E+00 ( 10.974eV) - 0.3852927E+00 ( 10.484eV) - 0.3774027E+00 ( 10.270eV) - 0.3510135E+00 ( 9.552eV) - 0.3437495E+00 ( 9.354eV) - 0.3266283E+00 ( 8.888eV) - 0.3186679E+00 ( 8.671eV) - 0.2984775E+00 ( 8.122eV) - 0.2931267E+00 ( 7.976eV) - 0.2895756E+00 ( 7.880eV) - 0.2627000E+00 ( 7.148eV) - 0.2586272E+00 ( 7.038eV) - 0.2241381E+00 ( 6.099eV) - 0.2115375E+00 ( 5.756eV) - 0.1849868E+00 ( 5.034eV) - 0.1812931E+00 ( 4.933eV) - 0.1514353E+00 ( 4.121eV) - 0.1460494E+00 ( 3.974eV) - 0.9394073E-01 ( 2.556eV) - -0.3653420E-01 ( -0.994eV) - -0.8755694E-01 ( -2.383eV) - -0.1295198E+00 ( -3.524eV) - -0.1369980E+00 ( -3.728eV) - -0.1675504E+00 ( -4.559eV) - -0.1747693E+00 ( -4.756eV) - -0.1839930E+00 ( -5.007eV) - -0.2199178E+00 ( -5.984eV) - -0.2622815E+00 ( -7.137eV) - -0.3044998E+00 ( -8.286eV) - -0.3239616E+00 ( -8.816eV) - -0.4217896E+00 ( -11.478eV) - - Total PSPW energy : -0.2087586060E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308172E+01 - main loop : 0.160639E+02 - epilogue : 0.370839E-01 - total : 0.191827E+02 - cputime/step: 0.154461E+00 ( 104 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.125366E+00 0.120544E-02 - dot products : 0.310239E+01 0.298307E-01 - geodesic : 0.324024E+01 0.311561E-01 - ffm_dgemm : 0.579684E+00 0.557388E-02 - fmf_dgemm : 0.237765E+01 0.228620E-01 - m_diagonalize : 0.539598E-01 0.518845E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368213E+00 0.354051E-02 - local pseudopotentials : 0.675201E-03 0.649232E-05 - non-local pseudopotentials : 0.386272E+01 0.371415E-01 - hartree potentials : 0.144525E-01 0.138966E-03 - ion-ion interaction : 0.147355E+01 0.141687E-01 - structure factors : 0.119200E+00 0.114615E-02 - phase factors : 0.638962E-04 0.614386E-06 - masking and packing : 0.515193E+00 0.495378E-02 - queue fft : 0.483641E+01 0.465039E-01 - queue fft (serial) : 0.263119E+01 0.252999E-01 - queue fft (message passing): 0.182969E+01 0.175932E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:29 2011 <<< - Line search: - step= 0.50 grad=-3.6D-02 hess= 3.4D-02 energy= -208.758606 mode=accept - new step= 0.50 predicted energy= -208.758606 - - -------- - Step 48 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.02892892 5.23480107 3.06491435 - 2 Si 14.0000 4.20551845 5.59764221 7.16688572 - 3 Si 14.0000 1.25912410 9.66125074 4.28455511 - 4 Si 14.0000 3.97532327 1.17119253 5.94724496 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.83195928 7.76628685 8.77288393 - 7 Mg 12.0000 4.40248810 3.06615643 1.45891614 - 8 O 8.0000 0.66263597 8.24300664 1.70409319 - 9 O 8.0000 4.57181140 2.58943664 8.52770688 - 10 O 8.0000 3.59304133 6.67687157 3.90433453 - 11 O 8.0000 1.64140604 4.15557170 6.32746554 - 12 O 8.0000 1.73580267 4.50674276 0.18739408 - 13 O 8.0000 3.49864470 6.32570052 10.04440599 - 14 O 8.0000 1.53864218 1.45705066 2.69611117 - 15 O 8.0000 3.69580519 9.37539262 7.53568890 - 16 O 8.0000 4.49288159 10.50599234 3.51552355 - 17 O 8.0000 0.74156579 0.32645093 6.71627652 - 18 O 8.0000 0.07417264 7.29469519 5.68995546 - 19 O 8.0000 5.16027474 3.53774809 4.54184461 - 20 H 1.0000 4.51823672 8.15337035 3.77576060 - 21 H 1.0000 0.71621065 2.67907292 6.45603947 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.082 0.309 > - a2=< -0.035 10.986 0.002 > - a3=< -1.364 -0.072 9.921 > - a= 6.642 b= 10.986 c= 10.015 - alpha= 90.376 beta= 95.156 gamma= 90.892 - omega= 727.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.629 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:29 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.082 0.309 > - a2=< -0.035 10.986 0.002 > - a3=< -1.364 -0.072 9.921 > - reciprocal: b1=< 0.941 0.003 0.129 > - b2=< 0.007 0.572 0.005 > - b3=< -0.029 0.000 0.629 > - lattice: a= 6.642 b= 10.986 c= 10.015 - alpha= 90.376 beta= 95.156 gamma= 90.892 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62718245 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087586060E+03 -0.31193E-09 0.31283E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087586060E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2267665516E+02 ( 0.47243E+00/electron) - hartree energy : 0.4821774658E+02 ( 0.10045E+01/electron) - exc-corr energy : -0.5260778122E+02 ( -0.10960E+01/electron) - ion-ion energy : -0.1986457492E+03 ( -0.94593E+01/ion) - - kinetic (planewave) : 0.1484622388E+03 ( 0.30930E+01/electron) - V_local (planewave) : -0.1499672358E+03 ( -0.31243E+01/electron) - V_nl (planewave) : -0.4217825170E+01 ( -0.87871E-01/electron) - V_Coul (planewave) : 0.9643549316E+02 ( 0.20091E+01/electron) - V_xc. (planewave) : -0.6803601583E+02 ( -0.14174E+01/electron) - Virial Coefficient : -0.8472564112E+00 - - orbital energies: - 0.6625347E+00 ( 18.029eV) - 0.5982504E+00 ( 16.279eV) - 0.5855619E+00 ( 15.934eV) - 0.5673076E+00 ( 15.437eV) - 0.5616801E+00 ( 15.284eV) - 0.5427031E+00 ( 14.768eV) - 0.5281346E+00 ( 14.371eV) - 0.5183896E+00 ( 14.106eV) - 0.5074706E+00 ( 13.809eV) - 0.5001828E+00 ( 13.611eV) - 0.4705090E+00 ( 12.803eV) - 0.4676586E+00 ( 12.726eV) - 0.4664442E+00 ( 12.693eV) - 0.4380078E+00 ( 11.919eV) - 0.4348346E+00 ( 11.833eV) - 0.4203319E+00 ( 11.438eV) - 0.4157801E+00 ( 11.314eV) - 0.4032753E+00 ( 10.974eV) - 0.3852927E+00 ( 10.484eV) - 0.3774027E+00 ( 10.270eV) - 0.3510135E+00 ( 9.552eV) - 0.3437496E+00 ( 9.354eV) - 0.3266283E+00 ( 8.888eV) - 0.3186679E+00 ( 8.671eV) - 0.2984775E+00 ( 8.122eV) - 0.2931267E+00 ( 7.976eV) - 0.2895756E+00 ( 7.880eV) - 0.2627000E+00 ( 7.148eV) - 0.2586272E+00 ( 7.038eV) - 0.2241381E+00 ( 6.099eV) - 0.2115375E+00 ( 5.756eV) - 0.1849868E+00 ( 5.034eV) - 0.1812931E+00 ( 4.933eV) - 0.1514353E+00 ( 4.121eV) - 0.1460494E+00 ( 3.974eV) - 0.9394071E-01 ( 2.556eV) - -0.3653416E-01 ( -0.994eV) - -0.8755694E-01 ( -2.383eV) - -0.1295198E+00 ( -3.524eV) - -0.1369980E+00 ( -3.728eV) - -0.1675504E+00 ( -4.559eV) - -0.1747693E+00 ( -4.756eV) - -0.1839931E+00 ( -5.007eV) - -0.2199178E+00 ( -5.984eV) - -0.2622815E+00 ( -7.137eV) - -0.3044998E+00 ( -8.286eV) - -0.3239616E+00 ( -8.816eV) - -0.4217896E+00 ( -11.478eV) - - Total PSPW energy : -0.2087586060E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01217 -0.00275 -0.01737 ) - 2 Si ( 0.01217 0.00275 0.01737 ) - 3 Si ( -0.00974 -0.00658 -0.05148 ) - 4 Si ( 0.00974 0.00658 0.05148 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00955 0.00587 0.03593 ) - 7 Mg ( -0.00955 -0.00587 -0.03593 ) - 8 O ( 0.00368 0.00590 0.00738 ) - 9 O ( -0.00368 -0.00590 -0.00738 ) - 10 O ( 0.00409 0.00963 0.03988 ) - 11 O ( -0.00409 -0.00963 -0.03988 ) - 12 O ( -0.02635 0.01471 0.02561 ) - 13 O ( 0.02635 -0.01471 -0.02561 ) - 14 O ( 0.02649 -0.01420 -0.01437 ) - 15 O ( -0.02649 0.01420 0.01437 ) - 16 O ( 0.01670 -0.02496 -0.02144 ) - 17 O ( -0.01670 0.02496 0.02144 ) - 18 O ( -0.03849 -0.03479 0.00121 ) - 19 O ( 0.03849 0.03479 -0.00121 ) - 20 H ( 0.01555 0.01551 -0.04230 ) - 21 H ( -0.01555 -0.01551 0.04230 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.175887E+00 - |F|/nion = 0.837556E-02 - max|Fatom|= 0.528044E-01 ( 2.715eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00410 0.03249 -0.04442 ) - ( 0.04343 -0.01717 -0.05259 ) - ( -0.04552 -0.04594 0.10380 ) - =================================================== - |S| = 0.15149E+00 - pressure = 0.275E-01 au - = 0.809E+01 Mbar - = 0.809E+03 GPa - = 0.799E+07 atm - - - dE/da = -0.00675 - dE/db = -0.01728 - dE/dc = 0.10925 - dE/dalpha = 0.52283 - dE/dbeta = 0.30084 - dE/dgamma = -0.28542 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221801E+00 - main loop : 0.557229E+01 - epilogue : 0.370820E-01 - total : 0.583117E+01 - cputime/step: 0.139307E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.338831E-01 0.847077E-02 - dot products : 0.344469E+00 0.861173E-01 - geodesic : 0.449216E-01 0.112304E-01 - ffm_dgemm : 0.145500E-01 0.363749E-02 - fmf_dgemm : 0.422390E-01 0.105597E-01 - m_diagonalize : 0.239992E-02 0.599980E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141892E-01 0.354731E-02 - local pseudopotentials : 0.501204E-02 0.125301E-02 - non-local pseudopotentials : 0.554381E+00 0.138595E+00 - hartree potentials : 0.566006E-03 0.141501E-03 - ion-ion interaction : 0.123658E+01 0.309145E+00 - structure factors : 0.327797E-01 0.819492E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.443363E-01 0.110841E-01 - queue fft : 0.182934E+00 0.457336E-01 - queue fft (serial) : 0.100610E+00 0.251526E-01 - queue fft (message passing): 0.675538E-01 0.168884E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:52:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 48 -208.75860603 -9.6D-03 0.49696 0.19820 0.00450 0.01749 3715.3 - - - Restricting overall step due to large component. alpha= 0.80 - Restricting overall step due to uphill motion. alpha= 0.72 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99960640385834 48.00000000000000 3.9359614165590529E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.314 > - a2=< -0.037 10.991 0.005 > - a3=< -1.361 -0.067 9.867 > + lattice: a1=< 6.635 -0.078 0.287 > + a2=< -0.032 10.985 -0.006 > + a3=< -1.377 -0.080 9.998 > reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.642 b= 10.991 c= 9.960 - alpha= 90.336 beta= 95.132 gamma= 90.921 - omega= 724.2 + b2=< 0.006 0.572 0.005 > + b3=< -0.027 0.000 0.625 > + lattice: a= 6.642 b= 10.985 c= 10.093 + alpha= 90.460 beta= 95.356 gamma= 90.843 + omega= 733.1 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62806965 + madelung= 1.62582395 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -55415,88 +60094,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:52:38 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:17:00 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087227003E+03 -0.36225E-02 0.55312E+00 - - 10 steepest descent iterations performed - 20 -0.2087298908E+03 -0.54689E-04 0.24958E-03 - 30 -0.2087300135E+03 -0.14447E-05 0.31008E-05 - 40 -0.2087300173E+03 -0.51542E-07 0.14195E-06 - 50 -0.2087300175E+03 -0.17025E-08 0.36216E-08 - 60 -0.2087300175E+03 -0.97933E-09 0.29558E-10 + 10 -0.2087578107E+03 -0.30846E-05 0.39753E-03 + 20 -0.2087578166E+03 -0.55536E-07 0.19705E-06 + 30 -0.2087578168E+03 -0.17540E-08 0.29244E-08 + 40 -0.2087578168E+03 -0.75941E-09 0.18776E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:52:57 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:17:11 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087300175E+03 ( -0.99395E+01/ion) - total orbital energy: 0.2310511345E+02 ( 0.48136E+00/electron) - hartree energy : 0.4769483384E+02 ( 0.99364E+00/electron) - exc-corr energy : -0.5266802298E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.1995851290E+03 ( -0.95041E+01/ion) + total energy : -0.2087578168E+03 ( -0.99408E+01/ion) + total orbital energy: 0.2231690445E+02 ( 0.46494E+00/electron) + hartree energy : 0.4831071308E+02 ( 0.10065E+01/electron) + exc-corr energy : -0.5251648308E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.1981662185E+03 ( -0.94365E+01/ion) - kinetic (planewave) : 0.1487672975E+03 ( 0.30993E+01/electron) - V_local (planewave) : -0.1486688569E+03 ( -0.30973E+01/electron) - V_nl (planewave) : -0.4270139995E+01 ( -0.88961E-01/electron) - V_Coul (planewave) : 0.9538966767E+02 ( 0.19873E+01/electron) - V_xc. (planewave) : -0.6811285487E+02 ( -0.14190E+01/electron) - Virial Coefficient : -0.8446895666E+00 + kinetic (planewave) : 0.1479914672E+03 ( 0.30832E+01/electron) + V_local (planewave) : -0.1503079683E+03 ( -0.31314E+01/electron) + V_nl (planewave) : -0.4069327186E+01 ( -0.84778E-01/electron) + V_Coul (planewave) : 0.9662142616E+02 ( 0.20129E+01/electron) + V_xc. (planewave) : -0.6791869343E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8492014110E+00 orbital energies: - 0.6678537E+00 ( 18.173eV) - 0.6092354E+00 ( 16.578eV) - 0.5979162E+00 ( 16.270eV) - 0.5735415E+00 ( 15.607eV) - 0.5721915E+00 ( 15.570eV) - 0.5406419E+00 ( 14.712eV) - 0.5368878E+00 ( 14.610eV) - 0.5191123E+00 ( 14.126eV) - 0.5114639E+00 ( 13.918eV) - 0.5111205E+00 ( 13.908eV) - 0.4762111E+00 ( 12.958eV) - 0.4663015E+00 ( 12.689eV) - 0.4652864E+00 ( 12.661eV) - 0.4486748E+00 ( 12.209eV) - 0.4343088E+00 ( 11.818eV) - 0.4209092E+00 ( 11.454eV) - 0.4173417E+00 ( 11.357eV) - 0.4082874E+00 ( 11.110eV) - 0.3812766E+00 ( 10.375eV) - 0.3746007E+00 ( 10.193eV) - 0.3524951E+00 ( 9.592eV) - 0.3432844E+00 ( 9.341eV) - 0.3317836E+00 ( 9.028eV) - 0.3201889E+00 ( 8.713eV) - 0.3034805E+00 ( 8.258eV) - 0.2980006E+00 ( 8.109eV) - 0.2921907E+00 ( 7.951eV) - 0.2654544E+00 ( 7.223eV) - 0.2651924E+00 ( 7.216eV) - 0.2191474E+00 ( 5.963eV) - 0.2144291E+00 ( 5.835eV) - 0.1899383E+00 ( 5.169eV) - 0.1847733E+00 ( 5.028eV) - 0.1687545E+00 ( 4.592eV) - 0.1504702E+00 ( 4.095eV) - 0.1115091E+00 ( 3.034eV) - -0.3266848E-01 ( -0.889eV) - -0.8401921E-01 ( -2.286eV) - -0.1192690E+00 ( -3.245eV) - -0.1281878E+00 ( -3.488eV) - -0.1594198E+00 ( -4.338eV) - -0.1744221E+00 ( -4.746eV) - -0.1848293E+00 ( -5.030eV) - -0.2200483E+00 ( -5.988eV) - -0.2640943E+00 ( -7.186eV) - -0.3007451E+00 ( -8.184eV) - -0.3118101E+00 ( -8.485eV) - -0.4121853E+00 ( -11.216eV) + 0.6495162E+00 ( 17.674eV) + 0.5863789E+00 ( 15.956eV) + 0.5828641E+00 ( 15.861eV) + 0.5709111E+00 ( 15.535eV) + 0.5506183E+00 ( 14.983eV) + 0.5383792E+00 ( 14.650eV) + 0.5228448E+00 ( 14.227eV) + 0.5155203E+00 ( 14.028eV) + 0.5048646E+00 ( 13.738eV) + 0.4883274E+00 ( 13.288eV) + 0.4724949E+00 ( 12.857eV) + 0.4694216E+00 ( 12.774eV) + 0.4608158E+00 ( 12.540eV) + 0.4344909E+00 ( 11.823eV) + 0.4307443E+00 ( 11.721eV) + 0.4162798E+00 ( 11.328eV) + 0.4107813E+00 ( 11.178eV) + 0.3960453E+00 ( 10.777eV) + 0.3857345E+00 ( 10.496eV) + 0.3762587E+00 ( 10.239eV) + 0.3564033E+00 ( 9.698eV) + 0.3412255E+00 ( 9.285eV) + 0.3202873E+00 ( 8.716eV) + 0.3174238E+00 ( 8.638eV) + 0.2961040E+00 ( 8.057eV) + 0.2897395E+00 ( 7.884eV) + 0.2886408E+00 ( 7.854eV) + 0.2603715E+00 ( 7.085eV) + 0.2517232E+00 ( 6.850eV) + 0.2286100E+00 ( 6.221eV) + 0.2054422E+00 ( 5.590eV) + 0.1796866E+00 ( 4.890eV) + 0.1795808E+00 ( 4.887eV) + 0.1419222E+00 ( 3.862eV) + 0.1403338E+00 ( 3.819eV) + 0.9131605E-01 ( 2.485eV) + -0.4516511E-01 ( -1.229eV) + -0.9259732E-01 ( -2.520eV) + -0.1371286E+00 ( -3.731eV) + -0.1423630E+00 ( -3.874eV) + -0.1716896E+00 ( -4.672eV) + -0.1728870E+00 ( -4.705eV) + -0.1829053E+00 ( -4.977eV) + -0.2249496E+00 ( -6.121eV) + -0.2611188E+00 ( -7.105eV) + -0.3037078E+00 ( -8.264eV) + -0.3325743E+00 ( -9.050eV) + -0.4265640E+00 ( -11.607eV) - Total PSPW energy : -0.2087300175E+03 + Total PSPW energy : -0.2087578168E+03 === Spin Contamination === @@ -55532,43 +60208,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308684E+01 - main loop : 0.190436E+02 - epilogue : 0.400290E-01 - total : 0.221705E+02 - cputime/step: 0.148778E+00 ( 128 evalulations, 52 linesearches) + prologue : 0.304870E+01 + main loop : 0.113838E+02 + epilogue : 0.370080E-01 + total : 0.144696E+02 + cputime/step: 0.158109E+00 ( 72 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.156935E+00 0.122605E-02 - dot products : 0.366015E+01 0.285949E-01 - geodesic : 0.335972E+01 0.262478E-01 - ffm_dgemm : 0.791117E+00 0.618060E-02 - fmf_dgemm : 0.262829E+01 0.205335E-01 - m_diagonalize : 0.612178E-01 0.478264E-03 + FFTs : 0.874627E-01 0.121476E-02 + dot products : 0.221888E+01 0.308178E-01 + geodesic : 0.214541E+01 0.297974E-01 + ffm_dgemm : 0.389011E+00 0.540293E-02 + fmf_dgemm : 0.160389E+01 0.222762E-01 + m_diagonalize : 0.374355E-01 0.519938E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.453637E+00 0.354404E-02 - local pseudopotentials : 0.653028E-03 0.510179E-05 - non-local pseudopotentials : 0.459750E+01 0.359180E-01 - hartree potentials : 0.168154E-01 0.131370E-03 - ion-ion interaction : 0.177097E+01 0.138357E-01 - structure factors : 0.142379E+00 0.111233E-02 - phase factors : 0.579357E-04 0.452623E-06 - masking and packing : 0.649360E+00 0.507312E-02 - queue fft : 0.604398E+01 0.472186E-01 - queue fft (serial) : 0.324907E+01 0.253834E-01 - queue fft (message passing): 0.231280E+01 0.180688E-01 + exchange correlation : 0.253598E+00 0.352220E-02 + local pseudopotentials : 0.576973E-03 0.801351E-05 + non-local pseudopotentials : 0.284738E+01 0.395469E-01 + hartree potentials : 0.109825E-01 0.152535E-03 + ion-ion interaction : 0.118015E+01 0.163909E-01 + structure factors : 0.940232E-01 0.130588E-02 + phase factors : 0.519753E-04 0.721878E-06 + masking and packing : 0.315479E+00 0.438165E-02 + queue fft : 0.324826E+01 0.451147E-01 + queue fft (serial) : 0.178755E+01 0.248271E-01 + queue fft (message passing): 0.119289E+01 0.165680E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:52:57 2011 <<< - Line search: - step= 0.72 grad=-5.9D-02 hess= 1.4D-01 energy= -208.730017 mode=bracket - new step= 0.22 predicted energy= -208.764930 + >>> JOB COMPLETED AT Thu Apr 7 08:17:11 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -55584,7 +60257,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:52:57 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:17:11 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -55669,20 +60342,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.905 > + lattice: a1=< 6.636 -0.077 0.276 > + a2=< -0.031 10.985 -0.009 > + a3=< -1.383 -0.084 10.034 > reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.630 > - lattice: a= 6.642 b= 10.988 c= 9.999 - alpha= 90.364 beta= 95.149 gamma= 90.901 - omega= 726.6 + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.623 > + lattice: a= 6.642 b= 10.985 c= 10.129 + alpha= 90.501 beta= 95.459 gamma= 90.824 + omega= 735.6 - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62745148 + madelung= 1.62513073 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -55697,88 +60370,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:00 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:17:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087555325E+03 -0.18465E-02 0.27176E+00 - - 10 steepest descent iterations performed - 20 -0.2087591577E+03 -0.25414E-04 0.12384E-03 - 30 -0.2087592153E+03 -0.63940E-06 0.14521E-05 - 40 -0.2087592171E+03 -0.18932E-07 0.55820E-07 - 50 -0.2087592171E+03 -0.59860E-09 0.11663E-08 - 60 -0.2087592171E+03 -0.44518E-09 0.30901E-11 + 10 -0.2087709241E+03 -0.23108E-04 0.34316E-02 + 20 -0.2087709670E+03 -0.38382E-06 0.12901E-05 + 30 -0.2087709678E+03 -0.11432E-07 0.17048E-07 + 40 -0.2087709678E+03 -0.65542E-09 0.50954E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:19 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:17:28 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087592171E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2279796849E+02 ( 0.47496E+00/electron) - hartree energy : 0.4806426416E+02 ( 0.10013E+01/electron) - exc-corr energy : -0.5262745787E+02 ( -0.10964E+01/electron) - ion-ion energy : -0.1989268051E+03 ( -0.94727E+01/ion) + total energy : -0.2087709678E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2215861143E+02 ( 0.46164E+00/electron) + hartree energy : 0.4845396402E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248553097E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978690443E+03 ( -0.94223E+01/ion) - kinetic (planewave) : 0.1485690042E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1495846465E+03 ( -0.31163E+01/electron) - V_nl (planewave) : -0.4253576070E+01 ( -0.88616E-01/electron) - V_Coul (planewave) : 0.9612852833E+02 ( 0.20027E+01/electron) - V_xc. (planewave) : -0.6806134150E+02 ( -0.14179E+01/electron) - Virial Coefficient : -0.8465496312E+00 + kinetic (planewave) : 0.1478748712E+03 ( 0.30807E+01/electron) + V_local (planewave) : -0.1506769871E+03 ( -0.31391E+01/electron) + V_nl (planewave) : -0.4068240730E+01 ( -0.84755E-01/electron) + V_Coul (planewave) : 0.9690792803E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787896000E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8501529621E+00 orbital energies: - 0.6641039E+00 ( 18.071eV) - 0.6017539E+00 ( 16.375eV) - 0.5886588E+00 ( 16.018eV) - 0.5686186E+00 ( 15.473eV) - 0.5653302E+00 ( 15.384eV) - 0.5422817E+00 ( 14.756eV) - 0.5306731E+00 ( 14.440eV) - 0.5185876E+00 ( 14.112eV) - 0.5084012E+00 ( 13.834eV) - 0.5033617E+00 ( 13.697eV) - 0.4722194E+00 ( 12.850eV) - 0.4670544E+00 ( 12.709eV) - 0.4664876E+00 ( 12.694eV) - 0.4410778E+00 ( 12.002eV) - 0.4346297E+00 ( 11.827eV) - 0.4192960E+00 ( 11.410eV) - 0.4172699E+00 ( 11.355eV) - 0.4048770E+00 ( 11.017eV) - 0.3838440E+00 ( 10.445eV) - 0.3765496E+00 ( 10.247eV) - 0.3490394E+00 ( 9.498eV) - 0.3457568E+00 ( 9.409eV) - 0.3278342E+00 ( 8.921eV) - 0.3190500E+00 ( 8.682eV) - 0.2989069E+00 ( 8.134eV) - 0.2947782E+00 ( 8.021eV) - 0.2911381E+00 ( 7.922eV) - 0.2627408E+00 ( 7.150eV) - 0.2606687E+00 ( 7.093eV) - 0.2214022E+00 ( 6.025eV) - 0.2139247E+00 ( 5.821eV) - 0.1847590E+00 ( 5.028eV) - 0.1836243E+00 ( 4.997eV) - 0.1567536E+00 ( 4.266eV) - 0.1471088E+00 ( 4.003eV) - 0.9844918E-01 ( 2.679eV) - -0.3525764E-01 ( -0.959eV) - -0.8617999E-01 ( -2.345eV) - -0.1263800E+00 ( -3.439eV) - -0.1342676E+00 ( -3.654eV) - -0.1655044E+00 ( -4.504eV) - -0.1749961E+00 ( -4.762eV) - -0.1841087E+00 ( -5.010eV) - -0.2197887E+00 ( -5.981eV) - -0.2625805E+00 ( -7.145eV) - -0.3033334E+00 ( -8.254eV) - -0.3206500E+00 ( -8.725eV) - -0.4189796E+00 ( -11.401eV) + 0.6478582E+00 ( 17.629eV) + 0.5837166E+00 ( 15.884eV) + 0.5811882E+00 ( 15.815eV) + 0.5691674E+00 ( 15.488eV) + 0.5490953E+00 ( 14.942eV) + 0.5360192E+00 ( 14.586eV) + 0.5201722E+00 ( 14.155eV) + 0.5132282E+00 ( 13.966eV) + 0.5022764E+00 ( 13.668eV) + 0.4856300E+00 ( 13.215eV) + 0.4715853E+00 ( 12.833eV) + 0.4678191E+00 ( 12.730eV) + 0.4584308E+00 ( 12.475eV) + 0.4328641E+00 ( 11.779eV) + 0.4291529E+00 ( 11.678eV) + 0.4136545E+00 ( 11.256eV) + 0.4086794E+00 ( 11.121eV) + 0.3941639E+00 ( 10.726eV) + 0.3842784E+00 ( 10.457eV) + 0.3747891E+00 ( 10.199eV) + 0.3553268E+00 ( 9.669eV) + 0.3397524E+00 ( 9.245eV) + 0.3187427E+00 ( 8.673eV) + 0.3158201E+00 ( 8.594eV) + 0.2949719E+00 ( 8.027eV) + 0.2886377E+00 ( 7.854eV) + 0.2870685E+00 ( 7.812eV) + 0.2588990E+00 ( 7.045eV) + 0.2499313E+00 ( 6.801eV) + 0.2277194E+00 ( 6.197eV) + 0.2039458E+00 ( 5.550eV) + 0.1789682E+00 ( 4.870eV) + 0.1777577E+00 ( 4.837eV) + 0.1399873E+00 ( 3.809eV) + 0.1385809E+00 ( 3.771eV) + 0.8959183E-01 ( 2.438eV) + -0.4666610E-01 ( -1.270eV) + -0.9428607E-01 ( -2.566eV) + -0.1392612E+00 ( -3.790eV) + -0.1432290E+00 ( -3.897eV) + -0.1725744E+00 ( -4.696eV) + -0.1740965E+00 ( -4.737eV) + -0.1845156E+00 ( -5.021eV) + -0.2262310E+00 ( -6.156eV) + -0.2622061E+00 ( -7.135eV) + -0.3048124E+00 ( -8.294eV) + -0.3342908E+00 ( -9.097eV) + -0.4279960E+00 ( -11.646eV) - Total PSPW energy : -0.2087592171E+03 + Total PSPW energy : -0.2087709678E+03 === Spin Contamination === @@ -55814,40 +60484,41 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309083E+01 - main loop : 0.184309E+02 - epilogue : 0.363359E-01 - total : 0.215580E+02 - cputime/step: 0.147447E+00 ( 125 evalulations, 51 linesearches) + prologue : 0.304897E+01 + main loop : 0.138668E+02 + epilogue : 0.372581E-01 + total : 0.169530E+02 + cputime/step: 0.165081E+00 ( 84 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.150249E+00 0.120199E-02 - dot products : 0.358546E+01 0.286837E-01 - geodesic : 0.316693E+01 0.253355E-01 - ffm_dgemm : 0.769697E+00 0.615758E-02 - fmf_dgemm : 0.250775E+01 0.200620E-01 - m_diagonalize : 0.593746E-01 0.474997E-03 + FFTs : 0.104716E+00 0.124662E-02 + dot products : 0.289165E+01 0.344244E-01 + geodesic : 0.269287E+01 0.320579E-01 + ffm_dgemm : 0.460443E+00 0.548146E-02 + fmf_dgemm : 0.200894E+01 0.239160E-01 + m_diagonalize : 0.439851E-01 0.523632E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.442563E+00 0.354050E-02 - local pseudopotentials : 0.647068E-03 0.517654E-05 - non-local pseudopotentials : 0.447223E+01 0.357778E-01 - hartree potentials : 0.165298E-01 0.132238E-03 - ion-ion interaction : 0.176953E+01 0.141563E-01 - structure factors : 0.144522E+00 0.115618E-02 - phase factors : 0.572205E-04 0.457764E-06 - masking and packing : 0.621862E+00 0.497490E-02 - queue fft : 0.575923E+01 0.460739E-01 - queue fft (serial) : 0.315349E+01 0.252279E-01 - queue fft (message passing): 0.215897E+01 0.172718E-01 + exchange correlation : 0.296061E+00 0.352454E-02 + local pseudopotentials : 0.587940E-03 0.699929E-05 + non-local pseudopotentials : 0.370770E+01 0.441392E-01 + hartree potentials : 0.140388E-01 0.167129E-03 + ion-ion interaction : 0.118067E+01 0.140556E-01 + structure factors : 0.105829E+00 0.125987E-02 + phase factors : 0.619888E-04 0.737962E-06 + masking and packing : 0.382116E+00 0.454900E-02 + queue fft : 0.387948E+01 0.461843E-01 + queue fft (serial) : 0.208234E+01 0.247898E-01 + queue fft (message passing): 0.146592E+01 0.174514E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:53:19 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:17:28 2011 <<< +warning: line search wanted E= -208.745932 found E= -208.738484 Flipped sign to alpha=-0.70 -------- Step 49 @@ -55861,45 +60532,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01710392 5.24281894 3.04381098 - 2 Si 14.0000 4.21801319 5.59160590 7.17435220 - 3 Si 14.0000 1.22876090 9.65436589 4.32956078 - 4 Si 14.0000 4.00635621 1.18005895 5.88860240 + 1 Si 14.0000 1.06683768 5.22470863 3.12681660 + 2 Si 14.0000 4.15526610 5.59905063 7.17411931 + 3 Si 14.0000 1.32834893 9.66064599 4.16124344 + 4 Si 14.0000 3.89375485 1.16311327 6.13969248 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.85870425 7.80481044 8.78474044 - 7 Mg 12.0000 4.37641285 3.02961440 1.43342274 - 8 O 8.0000 0.65930059 8.24196424 1.71520831 - 9 O 8.0000 4.57581652 2.59246060 8.50295486 - 10 O 8.0000 3.58134602 6.67309841 3.91706626 - 11 O 8.0000 1.65377109 4.16132643 6.30109692 - 12 O 8.0000 1.71777849 4.50996029 0.16766475 - 13 O 8.0000 3.51733862 6.32446455 10.05049843 - 14 O 8.0000 1.58631415 1.44230665 2.70255343 - 15 O 8.0000 3.64880296 9.39211820 7.51560975 - 16 O 8.0000 4.51570829 10.50263760 3.50091902 - 17 O 8.0000 0.71940882 0.33178724 6.71724416 - 18 O 8.0000 0.06974323 7.29003030 5.73556544 - 19 O 8.0000 5.16537388 3.54439454 4.48259773 - 20 H 1.0000 4.46934461 8.14704563 3.68938558 - 21 H 1.0000 0.76577250 2.68737922 6.52877760 + 6 Mg 12.0000 0.74224525 7.64336852 8.78695017 + 7 Mg 12.0000 4.47985853 3.18039074 1.51398574 + 8 O 8.0000 0.70124291 8.24240786 1.65903629 + 9 O 8.0000 4.52086087 2.58135140 8.64189962 + 10 O 8.0000 3.65274470 6.68735023 3.83984370 + 11 O 8.0000 1.56935908 4.13640903 6.46109222 + 12 O 8.0000 1.69604166 4.48835882 0.22890321 + 13 O 8.0000 3.52606212 6.33540044 10.07203270 + 14 O 8.0000 1.42198879 1.44160723 2.68764436 + 15 O 8.0000 3.80011498 9.38215203 7.61329155 + 16 O 8.0000 4.46299519 10.47431829 3.49347549 + 17 O 8.0000 0.75910859 0.34944097 6.80746042 + 18 O 8.0000 0.05187012 7.28867002 5.58133554 + 19 O 8.0000 5.17023366 3.53508924 4.71960037 + 20 H 1.0000 4.68118878 8.23530741 3.98565751 + 21 H 1.0000 0.54091500 2.58845186 6.31527840 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.905 > - a= 6.642 b= 10.988 c= 9.999 - alpha= 90.364 beta= 95.149 gamma= 90.901 - omega= 726.6 + a1=< 6.636 -0.077 0.276 > + a2=< -0.031 10.985 -0.009 > + a3=< -1.383 -0.084 10.034 > + a= 6.642 b= 10.985 c= 10.129 + alpha= 90.501 beta= 95.459 gamma= 90.824 + omega= 735.6 reciprocal lattice vectors in a.u. b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.630 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.623 > Atomic Mass ----------- @@ -55938,7 +60609,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:19 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:17:28 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -55998,20 +60669,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.905 > + lattice: a1=< 6.636 -0.077 0.276 > + a2=< -0.031 10.985 -0.009 > + a3=< -1.383 -0.084 10.034 > reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.630 > - lattice: a= 6.642 b= 10.988 c= 9.999 - alpha= 90.364 beta= 95.149 gamma= 90.901 - omega= 726.6 + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.623 > + lattice: a= 6.642 b= 10.985 c= 10.129 + alpha= 90.501 beta= 95.459 gamma= 90.824 + omega= 735.6 - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62745148 + madelung= 1.62513073 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -56026,82 +60697,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:19 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:17:29 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2087592171E+03 -0.18642E-09 0.25069E-12 + 10 -0.2087709678E+03 -0.25804E-09 0.25085E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:20 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:17:29 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2087592171E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2279796796E+02 ( 0.47496E+00/electron) - hartree energy : 0.4806426360E+02 ( 0.10013E+01/electron) - exc-corr energy : -0.5262745777E+02 ( -0.10964E+01/electron) - ion-ion energy : -0.1989268051E+03 ( -0.94727E+01/ion) + total energy : -0.2087709678E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2215861152E+02 ( 0.46164E+00/electron) + hartree energy : 0.4845396412E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248553103E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978690443E+03 ( -0.94223E+01/ion) - kinetic (planewave) : 0.1485690035E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1495846456E+03 ( -0.31163E+01/electron) - V_nl (planewave) : -0.4253575750E+01 ( -0.88616E-01/electron) - V_Coul (planewave) : 0.9612852720E+02 ( 0.20027E+01/electron) - V_xc. (planewave) : -0.6806134137E+02 ( -0.14179E+01/electron) - Virial Coefficient : -0.8465496340E+00 + kinetic (planewave) : 0.1478748714E+03 ( 0.30807E+01/electron) + V_local (planewave) : -0.1506769875E+03 ( -0.31391E+01/electron) + V_nl (planewave) : -0.4068240511E+01 ( -0.84755E-01/electron) + V_Coul (planewave) : 0.9690792823E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787896008E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8501529617E+00 orbital energies: - 0.6641039E+00 ( 18.071eV) - 0.6017539E+00 ( 16.375eV) - 0.5886588E+00 ( 16.018eV) - 0.5686186E+00 ( 15.473eV) - 0.5653302E+00 ( 15.384eV) - 0.5422817E+00 ( 14.756eV) - 0.5306731E+00 ( 14.440eV) - 0.5185875E+00 ( 14.112eV) - 0.5084012E+00 ( 13.834eV) - 0.5033617E+00 ( 13.697eV) - 0.4722194E+00 ( 12.850eV) - 0.4670544E+00 ( 12.709eV) - 0.4664876E+00 ( 12.694eV) - 0.4410778E+00 ( 12.002eV) - 0.4346297E+00 ( 11.827eV) - 0.4192960E+00 ( 11.410eV) - 0.4172699E+00 ( 11.355eV) - 0.4048769E+00 ( 11.017eV) - 0.3838439E+00 ( 10.445eV) - 0.3765496E+00 ( 10.247eV) - 0.3490394E+00 ( 9.498eV) - 0.3457568E+00 ( 9.409eV) - 0.3278342E+00 ( 8.921eV) - 0.3190500E+00 ( 8.682eV) - 0.2989069E+00 ( 8.134eV) - 0.2947782E+00 ( 8.021eV) - 0.2911382E+00 ( 7.922eV) - 0.2627408E+00 ( 7.150eV) - 0.2606687E+00 ( 7.093eV) - 0.2214022E+00 ( 6.025eV) - 0.2139247E+00 ( 5.821eV) - 0.1847590E+00 ( 5.028eV) - 0.1836243E+00 ( 4.997eV) - 0.1567536E+00 ( 4.266eV) - 0.1471088E+00 ( 4.003eV) - 0.9844918E-01 ( 2.679eV) - -0.3525767E-01 ( -0.959eV) - -0.8618000E-01 ( -2.345eV) - -0.1263800E+00 ( -3.439eV) - -0.1342677E+00 ( -3.654eV) - -0.1655044E+00 ( -4.504eV) - -0.1749961E+00 ( -4.762eV) - -0.1841087E+00 ( -5.010eV) - -0.2197887E+00 ( -5.981eV) - -0.2625805E+00 ( -7.145eV) - -0.3033334E+00 ( -8.254eV) - -0.3206500E+00 ( -8.725eV) - -0.4189796E+00 ( -11.401eV) + 0.6478582E+00 ( 17.629eV) + 0.5837166E+00 ( 15.884eV) + 0.5811882E+00 ( 15.815eV) + 0.5691674E+00 ( 15.488eV) + 0.5490953E+00 ( 14.942eV) + 0.5360192E+00 ( 14.586eV) + 0.5201722E+00 ( 14.155eV) + 0.5132283E+00 ( 13.966eV) + 0.5022764E+00 ( 13.668eV) + 0.4856300E+00 ( 13.215eV) + 0.4715853E+00 ( 12.833eV) + 0.4678191E+00 ( 12.730eV) + 0.4584308E+00 ( 12.475eV) + 0.4328641E+00 ( 11.779eV) + 0.4291529E+00 ( 11.678eV) + 0.4136545E+00 ( 11.256eV) + 0.4086794E+00 ( 11.121eV) + 0.3941639E+00 ( 10.726eV) + 0.3842784E+00 ( 10.457eV) + 0.3747891E+00 ( 10.199eV) + 0.3553268E+00 ( 9.669eV) + 0.3397524E+00 ( 9.245eV) + 0.3187427E+00 ( 8.673eV) + 0.3158201E+00 ( 8.594eV) + 0.2949719E+00 ( 8.027eV) + 0.2886377E+00 ( 7.854eV) + 0.2870685E+00 ( 7.812eV) + 0.2588990E+00 ( 7.045eV) + 0.2499313E+00 ( 6.801eV) + 0.2277194E+00 ( 6.197eV) + 0.2039458E+00 ( 5.550eV) + 0.1789682E+00 ( 4.870eV) + 0.1777577E+00 ( 4.837eV) + 0.1399873E+00 ( 3.809eV) + 0.1385809E+00 ( 3.771eV) + 0.8959183E-01 ( 2.438eV) + -0.4666611E-01 ( -1.270eV) + -0.9428606E-01 ( -2.566eV) + -0.1392612E+00 ( -3.790eV) + -0.1432290E+00 ( -3.897eV) + -0.1725744E+00 ( -4.696eV) + -0.1740965E+00 ( -4.737eV) + -0.1845156E+00 ( -5.021eV) + -0.2262311E+00 ( -6.156eV) + -0.2622061E+00 ( -7.135eV) + -0.3048124E+00 ( -8.294eV) + -0.3342908E+00 ( -9.097eV) + -0.4279960E+00 ( -11.646eV) - Total PSPW energy : -0.2087592171E+03 + Total PSPW energy : -0.2087709678E+03 === Spin Contamination === @@ -56137,32 +60808,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.01009 -0.00385 -0.01604 ) - 2 Si ( 0.01009 0.00385 0.01604 ) - 3 Si ( -0.00607 -0.01047 -0.06491 ) - 4 Si ( 0.00607 0.01047 0.06491 ) + 1 Si ( -0.01111 0.00120 -0.01801 ) + 2 Si ( 0.01111 -0.00120 0.01801 ) + 3 Si ( -0.01460 0.01232 0.01359 ) + 4 Si ( 0.01460 -0.01232 -0.01359 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00925 -0.00188 0.04063 ) - 7 Mg ( -0.00925 0.00188 -0.04063 ) - 8 O ( 0.00802 0.01092 0.01769 ) - 9 O ( -0.00802 -0.01092 -0.01769 ) - 10 O ( 0.00258 0.01704 0.02426 ) - 11 O ( -0.00258 -0.01704 -0.02426 ) - 12 O ( -0.02840 0.01799 0.03004 ) - 13 O ( 0.02840 -0.01799 -0.03004 ) - 14 O ( 0.02430 -0.01590 -0.02863 ) - 15 O ( -0.02430 0.01590 0.02863 ) - 16 O ( 0.02337 -0.03237 -0.01333 ) - 17 O ( -0.02337 0.03237 0.01333 ) - 18 O ( -0.04829 -0.03718 -0.00159 ) - 19 O ( 0.04829 0.03718 0.00159 ) - 20 H ( 0.01898 0.01402 -0.04255 ) - 21 H ( -0.01898 -0.01402 0.04255 ) + 6 Mg ( 0.02103 0.01867 0.02389 ) + 7 Mg ( -0.02103 -0.01867 -0.02389 ) + 8 O ( -0.00338 0.00575 0.01566 ) + 9 O ( 0.00338 -0.00575 -0.01566 ) + 10 O ( -0.01600 -0.00359 0.06314 ) + 11 O ( 0.01600 0.00359 -0.06314 ) + 12 O ( 0.01182 0.01551 0.04165 ) + 13 O ( -0.01182 -0.01551 -0.04165 ) + 14 O ( 0.02391 0.01473 -0.00614 ) + 15 O ( -0.02391 -0.01473 0.00614 ) + 16 O ( -0.01168 0.02942 0.04123 ) + 17 O ( 0.01168 -0.02942 -0.04123 ) + 18 O ( -0.00627 0.00026 0.00669 ) + 19 O ( 0.00627 -0.00026 -0.00669 ) + 20 H ( 0.00015 0.00186 -0.03343 ) + 21 H ( -0.00015 -0.00186 0.03343 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.197010E+00 - |F|/nion = 0.938144E-02 - max|Fatom|= 0.660241E-01 ( 3.395eV/Angstrom) + |F| = 0.165860E+00 + |F|/nion = 0.789811E-02 + max|Fatom|= 0.652358E-01 ( 3.355eV/Angstrom) pseudopotential is not correctly formatted: @@ -56189,23 +60860,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( -0.00939 0.03616 -0.03717 ) - ( 0.04869 -0.02260 -0.05641 ) - ( -0.03420 -0.04905 0.10702 ) + S = ( 0.00863 0.02218 -0.07475 ) + ( 0.02775 0.00754 -0.04726 ) + ( -0.08872 -0.04220 0.11594 ) =================================================== - |S| = 0.15450E+00 - pressure = 0.250E-01 au - = 0.736E+01 Mbar - = 0.736E+03 GPa - = 0.726E+07 atm + |S| = 0.17975E+00 + pressure = 0.440E-01 au + = 0.130E+02 Mbar + = 0.130E+04 GPa + = 0.128E+08 atm - dE/da = -0.01159 - dE/db = -0.02273 - dE/dc = 0.11149 - dE/dalpha = 0.55912 - dE/dbeta = 0.22412 - dE/dgamma = -0.32066 + dE/da = 0.00462 + dE/db = 0.00751 + dE/dc = 0.12545 + dE/dalpha = 0.47544 + dE/dbeta = 0.59110 + dE/dgamma = -0.17906 output psi filename:/scratch/talc3/talc3.movecs @@ -56214,87862 +60885,49 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.220728E+00 - main loop : 0.555903E+01 - epilogue : 0.400820E-01 - total : 0.581984E+01 - cputime/step: 0.138976E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223106E+00 + main loop : 0.563873E+01 + epilogue : 0.360730E-01 + total : 0.589791E+01 + cputime/step: 0.140968E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.336339E-01 0.840849E-02 - dot products : 0.340537E+00 0.851343E-01 - geodesic : 0.428081E-01 0.107020E-01 - ffm_dgemm : 0.139489E-01 0.348723E-02 - fmf_dgemm : 0.395510E-01 0.988775E-02 - m_diagonalize : 0.237203E-02 0.593007E-03 + FFTs : 0.333254E-01 0.833136E-02 + dot products : 0.405125E+00 0.101281E+00 + geodesic : 0.489137E-01 0.122284E-01 + ffm_dgemm : 0.147588E-01 0.368971E-02 + fmf_dgemm : 0.453689E-01 0.113422E-01 + m_diagonalize : 0.248003E-02 0.620008E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141318E-01 0.353295E-02 - local pseudopotentials : 0.444341E-02 0.111085E-02 - non-local pseudopotentials : 0.560184E+00 0.140046E+00 - hartree potentials : 0.635147E-03 0.158787E-03 - ion-ion interaction : 0.123615E+01 0.309037E+00 - structure factors : 0.333214E-01 0.833035E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.454218E-01 0.113555E-01 - queue fft : 0.181303E+00 0.453258E-01 - queue fft (serial) : 0.100578E+00 0.251445E-01 - queue fft (message passing): 0.661812E-01 0.165453E-01 + exchange correlation : 0.141332E-01 0.353330E-02 + local pseudopotentials : 0.428414E-02 0.107104E-02 + non-local pseudopotentials : 0.640639E+00 0.160160E+00 + hartree potentials : 0.653028E-03 0.163257E-03 + ion-ion interaction : 0.123764E+01 0.309409E+00 + structure factors : 0.328910E-01 0.822276E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.457399E-01 0.114350E-01 + queue fft : 0.187108E+00 0.467770E-01 + queue fft (serial) : 0.995870E-01 0.248967E-01 + queue fft (message passing): 0.713179E-01 0.178295E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 09:53:25 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:17:34 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 49 -208.75921714 -6.1D-04 0.63388 0.22194 0.00367 0.01621 3764.9 +@ 49 -208.77096782 -2.8D-02 0.65597 0.19339 0.00682 0.05319 4158.9 - Restricting overall step due to large component. alpha= 0.99 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99894563515766 48.00000000000000 1.0543648423393392E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.088 0.319 > - a2=< -0.040 11.001 0.010 > - a3=< -1.357 -0.061 9.780 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.571 0.005 > - b3=< -0.031 -0.001 0.638 > - lattice: a= 6.644 b= 11.001 c= 9.874 - alpha= 90.276 beta= 95.142 gamma= 90.967 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62942536 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086623453E+03 -0.41949E-02 0.63961E+00 - - 10 steepest descent iterations performed - 20 -0.2086708530E+03 -0.67364E-04 0.29061E-03 - 30 -0.2086710008E+03 -0.14677E-05 0.39704E-05 - 40 -0.2086710043E+03 -0.40897E-07 0.11427E-06 - 50 -0.2086710044E+03 -0.11355E-08 0.25948E-08 - 60 -0.2086710044E+03 -0.94424E-09 0.64050E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:53:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2086710044E+03 ( -0.99367E+01/ion) - total orbital energy: 0.2349967227E+02 ( 0.48958E+00/electron) - hartree energy : 0.4722387673E+02 ( 0.98383E+00/electron) - exc-corr energy : -0.5274386426E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2004124717E+03 ( -0.95435E+01/ion) - - kinetic (planewave) : 0.1490381664E+03 ( 0.31050E+01/electron) - V_local (planewave) : -0.1475576091E+03 ( -0.30741E+01/electron) - V_nl (planewave) : -0.4219102391E+01 ( -0.87898E-01/electron) - V_Coul (planewave) : 0.9444775345E+02 ( 0.19677E+01/electron) - V_xc. (planewave) : -0.6820953605E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8423244673E+00 - - orbital energies: - 0.6728974E+00 ( 18.311eV) - 0.6145998E+00 ( 16.724eV) - 0.6053714E+00 ( 16.473eV) - 0.5795835E+00 ( 15.771eV) - 0.5790576E+00 ( 15.757eV) - 0.5416304E+00 ( 14.739eV) - 0.5415842E+00 ( 14.737eV) - 0.5229283E+00 ( 14.230eV) - 0.5164013E+00 ( 14.052eV) - 0.5155043E+00 ( 14.028eV) - 0.4832846E+00 ( 13.151eV) - 0.4710032E+00 ( 12.817eV) - 0.4656746E+00 ( 12.672eV) - 0.4556533E+00 ( 12.399eV) - 0.4360003E+00 ( 11.864eV) - 0.4235108E+00 ( 11.524eV) - 0.4229282E+00 ( 11.509eV) - 0.4136557E+00 ( 11.256eV) - 0.3814776E+00 ( 10.381eV) - 0.3766736E+00 ( 10.250eV) - 0.3562907E+00 ( 9.695eV) - 0.3460016E+00 ( 9.415eV) - 0.3371537E+00 ( 9.174eV) - 0.3240086E+00 ( 8.817eV) - 0.3121441E+00 ( 8.494eV) - 0.3027316E+00 ( 8.238eV) - 0.2953800E+00 ( 8.038eV) - 0.2707574E+00 ( 7.368eV) - 0.2677077E+00 ( 7.285eV) - 0.2230478E+00 ( 6.069eV) - 0.2159834E+00 ( 5.877eV) - 0.1939329E+00 ( 5.277eV) - 0.1845011E+00 ( 5.021eV) - 0.1761810E+00 ( 4.794eV) - 0.1571513E+00 ( 4.276eV) - 0.1190178E+00 ( 3.239eV) - -0.2852070E-01 ( -0.776eV) - -0.8427293E-01 ( -2.293eV) - -0.1145801E+00 ( -3.118eV) - -0.1258722E+00 ( -3.425eV) - -0.1550921E+00 ( -4.220eV) - -0.1722836E+00 ( -4.688eV) - -0.1801940E+00 ( -4.903eV) - -0.2179999E+00 ( -5.932eV) - -0.2595677E+00 ( -7.063eV) - -0.2984647E+00 ( -8.122eV) - -0.3072573E+00 ( -8.361eV) - -0.4074694E+00 ( -11.088eV) - - Total PSPW energy : -0.2086710044E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308134E+01 - main loop : 0.185199E+02 - epilogue : 0.405450E-01 - total : 0.216418E+02 - cputime/step: 0.148159E+00 ( 125 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.150539E+00 0.120431E-02 - dot products : 0.355329E+01 0.284263E-01 - geodesic : 0.326516E+01 0.261213E-01 - ffm_dgemm : 0.770127E+00 0.616102E-02 - fmf_dgemm : 0.257194E+01 0.205755E-01 - m_diagonalize : 0.595300E-01 0.476240E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.443163E+00 0.354531E-02 - local pseudopotentials : 0.597954E-03 0.478363E-05 - non-local pseudopotentials : 0.441533E+01 0.353226E-01 - hartree potentials : 0.161576E-01 0.129261E-03 - ion-ion interaction : 0.176965E+01 0.141572E-01 - structure factors : 0.140566E+00 0.112453E-02 - phase factors : 0.538826E-04 0.431061E-06 - masking and packing : 0.627337E+00 0.501870E-02 - queue fft : 0.585840E+01 0.468672E-01 - queue fft (serial) : 0.316966E+01 0.253573E-01 - queue fft (message passing): 0.223543E+01 0.178834E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:53:46 2011 <<< - Line search: - step= 0.99 grad=-5.8D-02 hess= 1.5D-01 energy= -208.671004 mode=bracket - new step= 0.20 predicted energy= -208.764951 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:53:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.880 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.974 - alpha= 90.347 beta= 95.147 gamma= 90.914 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62786006 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:53:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087456776E+03 -0.28669E-02 0.41090E+00 - - 10 steepest descent iterations performed - 20 -0.2087513616E+03 -0.41425E-04 0.19463E-03 - 30 -0.2087514577E+03 -0.96062E-06 0.26057E-05 - 40 -0.2087514602E+03 -0.24177E-07 0.73947E-07 - 50 -0.2087514603E+03 -0.77785E-09 0.11867E-08 - 60 -0.2087514603E+03 -0.42361E-09 0.35407E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087514603E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2293332505E+02 ( 0.47778E+00/electron) - hartree energy : 0.4790344846E+02 ( 0.99799E+00/electron) - exc-corr energy : -0.5265321820E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1992225117E+03 ( -0.94868E+01/ion) - - kinetic (planewave) : 0.1486849237E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1491913915E+03 ( -0.31082E+01/electron) - V_nl (planewave) : -0.4272711011E+01 ( -0.89015E-01/electron) - V_Coul (planewave) : 0.9580689692E+02 ( 0.19960E+01/electron) - V_xc. (planewave) : -0.6809439304E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8457589076E+00 - - orbital energies: - 0.6658480E+00 ( 18.119eV) - 0.6045530E+00 ( 16.451eV) - 0.5918947E+00 ( 16.106eV) - 0.5707873E+00 ( 15.532eV) - 0.5679567E+00 ( 15.455eV) - 0.5414973E+00 ( 14.735eV) - 0.5326921E+00 ( 14.495eV) - 0.5192940E+00 ( 14.131eV) - 0.5099385E+00 ( 13.876eV) - 0.5059774E+00 ( 13.768eV) - 0.4743706E+00 ( 12.908eV) - 0.4671992E+00 ( 12.713eV) - 0.4669353E+00 ( 12.706eV) - 0.4438379E+00 ( 12.078eV) - 0.4347810E+00 ( 11.831eV) - 0.4201996E+00 ( 11.434eV) - 0.4182291E+00 ( 11.381eV) - 0.4066163E+00 ( 11.065eV) - 0.3831937E+00 ( 10.427eV) - 0.3765123E+00 ( 10.246eV) - 0.3490701E+00 ( 9.499eV) - 0.3470391E+00 ( 9.443eV) - 0.3293212E+00 ( 8.961eV) - 0.3201618E+00 ( 8.712eV) - 0.3003317E+00 ( 8.173eV) - 0.2966098E+00 ( 8.071eV) - 0.2930495E+00 ( 7.974eV) - 0.2634943E+00 ( 7.170eV) - 0.2625436E+00 ( 7.144eV) - 0.2203118E+00 ( 5.995eV) - 0.2157422E+00 ( 5.871eV) - 0.1854743E+00 ( 5.047eV) - 0.1844457E+00 ( 5.019eV) - 0.1607421E+00 ( 4.374eV) - 0.1491201E+00 ( 4.058eV) - 0.1022030E+00 ( 2.781eV) - -0.3367546E-01 ( -0.916eV) - -0.8546125E-01 ( -2.326eV) - -0.1239174E+00 ( -3.372eV) - -0.1324849E+00 ( -3.605eV) - -0.1638697E+00 ( -4.459eV) - -0.1746539E+00 ( -4.753eV) - -0.1830673E+00 ( -4.982eV) - -0.2193108E+00 ( -5.968eV) - -0.2617844E+00 ( -7.124eV) - -0.3022458E+00 ( -8.225eV) - -0.3181650E+00 ( -8.658eV) - -0.4166758E+00 ( -11.338eV) - - Total PSPW energy : -0.2087514603E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307522E+01 - main loop : 0.189623E+02 - epilogue : 0.363431E-01 - total : 0.220738E+02 - cputime/step: 0.150494E+00 ( 126 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.150830E+00 0.119706E-02 - dot products : 0.367732E+01 0.291851E-01 - geodesic : 0.337221E+01 0.267636E-01 - ffm_dgemm : 0.777031E+00 0.616691E-02 - fmf_dgemm : 0.265568E+01 0.210769E-01 - m_diagonalize : 0.592835E-01 0.470504E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.446303E+00 0.354208E-02 - local pseudopotentials : 0.609875E-03 0.484028E-05 - non-local pseudopotentials : 0.468374E+01 0.371726E-01 - hartree potentials : 0.165839E-01 0.131618E-03 - ion-ion interaction : 0.176856E+01 0.140362E-01 - structure factors : 0.143068E+00 0.113546E-02 - phase factors : 0.579357E-04 0.459807E-06 - masking and packing : 0.611865E+00 0.485607E-02 - queue fft : 0.583026E+01 0.462719E-01 - queue fft (serial) : 0.318313E+01 0.252629E-01 - queue fft (message passing): 0.219788E+01 0.174435E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.899 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.988 c= 9.992 - alpha= 90.360 beta= 95.148 gamma= 90.904 - omega= 726.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62755443 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087618057E+03 -0.10200E-03 0.14449E-01 - 20 -0.2087620067E+03 -0.20168E-05 0.71222E-05 - 30 -0.2087620110E+03 -0.53027E-07 0.94765E-07 - 40 -0.2087620111E+03 -0.12242E-08 0.25944E-08 - 50 -0.2087620111E+03 -0.86641E-09 0.32090E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087620111E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2283095394E+02 ( 0.47564E+00/electron) - hartree energy : 0.4802828882E+02 ( 0.10006E+01/electron) - exc-corr energy : -0.5263477227E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1990006828E+03 ( -0.94762E+01/ion) - - kinetic (planewave) : 0.1486089003E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1494990118E+03 ( -0.31146E+01/electron) - V_nl (planewave) : -0.4264733348E+01 ( -0.88849E-01/electron) - V_Coul (planewave) : 0.9605657764E+02 ( 0.20012E+01/electron) - V_xc. (planewave) : -0.6807077883E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8463688656E+00 - - orbital energies: - 0.6645470E+00 ( 18.083eV) - 0.6024808E+00 ( 16.394eV) - 0.5894378E+00 ( 16.040eV) - 0.5691461E+00 ( 15.487eV) - 0.5660475E+00 ( 15.403eV) - 0.5420716E+00 ( 14.751eV) - 0.5312305E+00 ( 14.456eV) - 0.5186579E+00 ( 14.114eV) - 0.5086526E+00 ( 13.841eV) - 0.5040316E+00 ( 13.716eV) - 0.4727762E+00 ( 12.865eV) - 0.4670603E+00 ( 12.709eV) - 0.4666436E+00 ( 12.698eV) - 0.4417410E+00 ( 12.020eV) - 0.4346861E+00 ( 11.829eV) - 0.4193718E+00 ( 11.412eV) - 0.4174302E+00 ( 11.359eV) - 0.4052265E+00 ( 11.027eV) - 0.3836842E+00 ( 10.441eV) - 0.3765301E+00 ( 10.246eV) - 0.3489197E+00 ( 9.495eV) - 0.3460673E+00 ( 9.417eV) - 0.3281738E+00 ( 8.930eV) - 0.3192711E+00 ( 8.688eV) - 0.2991931E+00 ( 8.142eV) - 0.2952181E+00 ( 8.033eV) - 0.2916771E+00 ( 7.937eV) - 0.2628741E+00 ( 7.153eV) - 0.2611237E+00 ( 7.106eV) - 0.2210838E+00 ( 6.016eV) - 0.2144098E+00 ( 5.834eV) - 0.1846661E+00 ( 5.025eV) - 0.1840756E+00 ( 5.009eV) - 0.1577828E+00 ( 4.294eV) - 0.1475825E+00 ( 4.016eV) - 0.9938817E-01 ( 2.705eV) - -0.3486595E-01 ( -0.949eV) - -0.8595752E-01 ( -2.339eV) - -0.1257323E+00 ( -3.421eV) - -0.1338021E+00 ( -3.641eV) - -0.1650917E+00 ( -4.492eV) - -0.1748725E+00 ( -4.759eV) - -0.1837824E+00 ( -5.001eV) - -0.2196516E+00 ( -5.977eV) - -0.2623365E+00 ( -7.139eV) - -0.3030246E+00 ( -8.246eV) - -0.3199996E+00 ( -8.708eV) - -0.4183664E+00 ( -11.384eV) - - Total PSPW energy : -0.2087620111E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307379E+01 - main loop : 0.141125E+02 - epilogue : 0.399821E-01 - total : 0.172262E+02 - cputime/step: 0.151747E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.112617E+00 0.121094E-02 - dot products : 0.265177E+01 0.285137E-01 - geodesic : 0.260972E+01 0.280615E-01 - ffm_dgemm : 0.517627E+00 0.556588E-02 - fmf_dgemm : 0.201469E+01 0.216634E-01 - m_diagonalize : 0.482223E-01 0.518519E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329574E+00 0.354380E-02 - local pseudopotentials : 0.627995E-03 0.675263E-05 - non-local pseudopotentials : 0.335420E+01 0.360666E-01 - hartree potentials : 0.131655E-01 0.141564E-03 - ion-ion interaction : 0.147492E+01 0.158594E-01 - structure factors : 0.114839E+00 0.123483E-02 - phase factors : 0.610352E-04 0.656292E-06 - masking and packing : 0.468464E+00 0.503725E-02 - queue fft : 0.429014E+01 0.461305E-01 - queue fft (serial) : 0.234405E+01 0.252048E-01 - queue fft (message passing): 0.161425E+01 0.173575E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:26 2011 <<< -warning: line search wanted E= -208.764951 found E= -208.751460 Backtracked to alpha= 0.05 - - -------- - Step 50 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01482691 5.24421235 3.03942800 - 2 Si 14.0000 4.22049909 5.59104041 7.17331408 - 3 Si 14.0000 1.22329615 9.65375646 4.33499138 - 4 Si 14.0000 4.01202985 1.18149631 5.87775070 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.86401457 7.81285351 8.78513897 - 7 Mg 12.0000 4.37131143 3.02239926 1.42760311 - 8 O 8.0000 0.65784557 8.24282170 1.71694675 - 9 O 8.0000 4.57748043 2.59243107 8.49579533 - 10 O 8.0000 3.57863752 6.67350465 3.91782462 - 11 O 8.0000 1.65668848 4.16174812 6.29491746 - 12 O 8.0000 1.71402908 4.51230836 0.16518497 - 13 O 8.0000 3.52129692 6.32294441 10.04755711 - 14 O 8.0000 1.59470296 1.44049486 2.70054062 - 15 O 8.0000 3.64062304 9.39475791 7.51220146 - 16 O 8.0000 4.52048716 10.50221935 3.49950248 - 17 O 8.0000 0.71483884 0.33303342 6.71323960 - 18 O 8.0000 0.06691611 7.28920914 5.74160419 - 19 O 8.0000 5.16840989 3.54604362 4.47113789 - 20 H 1.0000 4.46133104 8.14661213 3.67328584 - 21 H 1.0000 0.77399496 2.68864064 6.53945624 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.899 > - a= 6.642 b= 10.988 c= 9.992 - alpha= 90.360 beta= 95.148 gamma= 90.904 - omega= 726.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:26 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.899 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.988 c= 9.992 - alpha= 90.360 beta= 95.148 gamma= 90.904 - omega= 726.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62755443 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087620111E+03 -0.23964E-09 0.35418E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087620111E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2283095375E+02 ( 0.47564E+00/electron) - hartree energy : 0.4802828865E+02 ( 0.10006E+01/electron) - exc-corr energy : -0.5263477231E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1990006828E+03 ( -0.94762E+01/ion) - - kinetic (planewave) : 0.1486089002E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1494990116E+03 ( -0.31146E+01/electron) - V_nl (planewave) : -0.4264733299E+01 ( -0.88849E-01/electron) - V_Coul (planewave) : 0.9605657729E+02 ( 0.20012E+01/electron) - V_xc. (planewave) : -0.6807077888E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8463688667E+00 - - orbital energies: - 0.6645470E+00 ( 18.083eV) - 0.6024808E+00 ( 16.394eV) - 0.5894378E+00 ( 16.040eV) - 0.5691461E+00 ( 15.487eV) - 0.5660475E+00 ( 15.403eV) - 0.5420716E+00 ( 14.751eV) - 0.5312305E+00 ( 14.456eV) - 0.5186579E+00 ( 14.114eV) - 0.5086526E+00 ( 13.841eV) - 0.5040316E+00 ( 13.716eV) - 0.4727762E+00 ( 12.865eV) - 0.4670603E+00 ( 12.709eV) - 0.4666436E+00 ( 12.698eV) - 0.4417410E+00 ( 12.020eV) - 0.4346861E+00 ( 11.829eV) - 0.4193717E+00 ( 11.412eV) - 0.4174302E+00 ( 11.359eV) - 0.4052265E+00 ( 11.027eV) - 0.3836842E+00 ( 10.441eV) - 0.3765301E+00 ( 10.246eV) - 0.3489198E+00 ( 9.495eV) - 0.3460673E+00 ( 9.417eV) - 0.3281738E+00 ( 8.930eV) - 0.3192711E+00 ( 8.688eV) - 0.2991931E+00 ( 8.142eV) - 0.2952181E+00 ( 8.033eV) - 0.2916771E+00 ( 7.937eV) - 0.2628741E+00 ( 7.153eV) - 0.2611237E+00 ( 7.106eV) - 0.2210838E+00 ( 6.016eV) - 0.2144098E+00 ( 5.834eV) - 0.1846661E+00 ( 5.025eV) - 0.1840756E+00 ( 5.009eV) - 0.1577828E+00 ( 4.294eV) - 0.1475825E+00 ( 4.016eV) - 0.9938816E-01 ( 2.705eV) - -0.3486594E-01 ( -0.949eV) - -0.8595753E-01 ( -2.339eV) - -0.1257323E+00 ( -3.421eV) - -0.1338021E+00 ( -3.641eV) - -0.1650917E+00 ( -4.492eV) - -0.1748724E+00 ( -4.759eV) - -0.1837824E+00 ( -5.001eV) - -0.2196516E+00 ( -5.977eV) - -0.2623365E+00 ( -7.139eV) - -0.3030247E+00 ( -8.246eV) - -0.3199996E+00 ( -8.708eV) - -0.4183664E+00 ( -11.384eV) - - Total PSPW energy : -0.2087620111E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00955 -0.00379 -0.01585 ) - 2 Si ( 0.00955 0.00379 0.01585 ) - 3 Si ( -0.00528 -0.01157 -0.06694 ) - 4 Si ( 0.00528 0.01157 0.06694 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00906 -0.00355 0.04104 ) - 7 Mg ( -0.00906 0.00355 -0.04104 ) - 8 O ( 0.00827 0.01118 0.01853 ) - 9 O ( -0.00827 -0.01118 -0.01853 ) - 10 O ( 0.00258 0.01770 0.02390 ) - 11 O ( -0.00258 -0.01770 -0.02390 ) - 12 O ( -0.02861 0.01751 0.03000 ) - 13 O ( 0.02861 -0.01751 -0.03000 ) - 14 O ( 0.02319 -0.01772 -0.02803 ) - 15 O ( -0.02319 0.01772 0.02803 ) - 16 O ( 0.02417 -0.03301 -0.01475 ) - 17 O ( -0.02417 0.03301 0.01475 ) - 18 O ( -0.04847 -0.03621 -0.00484 ) - 19 O ( 0.04847 0.03621 0.00484 ) - 20 H ( 0.01942 0.01340 -0.04236 ) - 21 H ( -0.01942 -0.01340 0.04236 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.198975E+00 - |F|/nion = 0.947500E-02 - max|Fatom|= 0.681380E-01 ( 3.504eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01064 0.03649 -0.03560 ) - ( 0.04907 -0.02348 -0.05721 ) - ( -0.03223 -0.04973 0.10536 ) - =================================================== - |S| = 0.15348E+00 - pressure = 0.237E-01 au - = 0.699E+01 Mbar - = 0.699E+03 GPa - = 0.690E+07 atm - - - dE/da = -0.01275 - dE/db = -0.02361 - dE/dc = 0.10963 - dE/dalpha = 0.56677 - dE/dbeta = 0.21066 - dE/dgamma = -0.32316 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224553E+00 - main loop : 0.559623E+01 - epilogue : 0.404251E-01 - total : 0.586121E+01 - cputime/step: 0.139906E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.356688E-01 0.891721E-02 - dot products : 0.340905E+00 0.852264E-01 - geodesic : 0.860569E-01 0.215142E-01 - ffm_dgemm : 0.144479E-01 0.361198E-02 - fmf_dgemm : 0.415404E-01 0.103851E-01 - m_diagonalize : 0.240588E-02 0.601470E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142148E-01 0.355369E-02 - local pseudopotentials : 0.484800E-02 0.121200E-02 - non-local pseudopotentials : 0.513365E+00 0.128341E+00 - hartree potentials : 0.598192E-03 0.149548E-03 - ion-ion interaction : 0.123739E+01 0.309349E+00 - structure factors : 0.326786E-01 0.816965E-02 - phase factors : 0.617504E-04 0.154376E-04 - masking and packing : 0.509593E-01 0.127398E-01 - queue fft : 0.189687E+00 0.474219E-01 - queue fft (serial) : 0.101846E+00 0.254616E-01 - queue fft (message passing): 0.733516E-01 0.183379E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:32 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 50 -208.76201111 -2.8D-03 0.65462 0.22412 0.00092 0.00619 3831.7 - ok - - Restricting overall step due to large component. alpha= 0.82 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99885722327745 48.00000000000001 1.1427767225526964E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.088 0.318 > - a2=< -0.039 11.000 0.009 > - a3=< -1.358 -0.062 9.774 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.571 0.005 > - b3=< -0.031 -0.001 0.639 > - lattice: a= 6.644 b= 11.000 c= 9.868 - alpha= 90.284 beta= 95.165 gamma= 90.960 - omega= 718.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62956769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086778882E+03 -0.15243E-02 0.22888E+00 - - 10 steepest descent iterations performed - 20 -0.2086809414E+03 -0.23000E-04 0.11067E-03 - 30 -0.2086809891E+03 -0.47350E-06 0.12063E-05 - 40 -0.2086809902E+03 -0.11485E-07 0.31163E-07 - 50 -0.2086809903E+03 -0.89625E-09 0.49805E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:54:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2086809903E+03 ( -0.99372E+01/ion) - total orbital energy: 0.2347843553E+02 ( 0.48913E+00/electron) - hartree energy : 0.4726588002E+02 ( 0.98471E+00/electron) - exc-corr energy : -0.5274135783E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2003595813E+03 ( -0.95409E+01/ion) - - kinetic (planewave) : 0.1489968347E+03 ( 0.31041E+01/electron) - V_local (planewave) : -0.1476045960E+03 ( -0.30751E+01/electron) - V_nl (planewave) : -0.4238169826E+01 ( -0.88295E-01/electron) - V_Coul (planewave) : 0.9453176003E+02 ( 0.19694E+01/electron) - V_xc. (planewave) : -0.6820739332E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8424232596E+00 - - orbital energies: - 0.6696536E+00 ( 18.222eV) - 0.6130497E+00 ( 16.682eV) - 0.6020432E+00 ( 16.383eV) - 0.5779286E+00 ( 15.726eV) - 0.5767317E+00 ( 15.694eV) - 0.5440133E+00 ( 14.803eV) - 0.5412268E+00 ( 14.728eV) - 0.5255955E+00 ( 14.302eV) - 0.5175578E+00 ( 14.084eV) - 0.5121056E+00 ( 13.935eV) - 0.4809836E+00 ( 13.088eV) - 0.4735163E+00 ( 12.885eV) - 0.4696209E+00 ( 12.779eV) - 0.4537257E+00 ( 12.347eV) - 0.4368370E+00 ( 11.887eV) - 0.4274223E+00 ( 11.631eV) - 0.4241793E+00 ( 11.543eV) - 0.4137273E+00 ( 11.258eV) - 0.3858926E+00 ( 10.501eV) - 0.3782452E+00 ( 10.293eV) - 0.3569891E+00 ( 9.714eV) - 0.3506380E+00 ( 9.541eV) - 0.3351775E+00 ( 9.121eV) - 0.3249279E+00 ( 8.842eV) - 0.3088346E+00 ( 8.404eV) - 0.3021561E+00 ( 8.222eV) - 0.2971505E+00 ( 8.086eV) - 0.2682972E+00 ( 7.301eV) - 0.2682175E+00 ( 7.299eV) - 0.2211058E+00 ( 6.017eV) - 0.2201467E+00 ( 5.991eV) - 0.1919419E+00 ( 5.223eV) - 0.1861066E+00 ( 5.064eV) - 0.1702729E+00 ( 4.633eV) - 0.1555339E+00 ( 4.232eV) - 0.1130279E+00 ( 3.076eV) - -0.3151399E-01 ( -0.858eV) - -0.8165195E-01 ( -2.222eV) - -0.1158846E+00 ( -3.153eV) - -0.1274964E+00 ( -3.469eV) - -0.1571634E+00 ( -4.277eV) - -0.1712057E+00 ( -4.659eV) - -0.1775887E+00 ( -4.832eV) - -0.2176079E+00 ( -5.921eV) - -0.2565851E+00 ( -6.982eV) - -0.2971202E+00 ( -8.085eV) - -0.3115043E+00 ( -8.477eV) - -0.4100400E+00 ( -11.158eV) - - Total PSPW energy : -0.2086809903E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309522E+01 - main loop : 0.168341E+02 - epilogue : 0.366390E-01 - total : 0.199660E+02 - cputime/step: 0.145122E+00 ( 116 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.139541E+00 0.120294E-02 - dot products : 0.326001E+01 0.281035E-01 - geodesic : 0.287997E+01 0.248273E-01 - ffm_dgemm : 0.715109E+00 0.616473E-02 - fmf_dgemm : 0.233124E+01 0.200969E-01 - m_diagonalize : 0.546460E-01 0.471086E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.410206E+00 0.353626E-02 - local pseudopotentials : 0.607967E-03 0.524110E-05 - non-local pseudopotentials : 0.410614E+01 0.353977E-01 - hartree potentials : 0.147231E-01 0.126923E-03 - ion-ion interaction : 0.147459E+01 0.127120E-01 - structure factors : 0.124422E+00 0.107260E-02 - phase factors : 0.610352E-04 0.526165E-06 - masking and packing : 0.563252E+00 0.485562E-02 - queue fft : 0.537092E+01 0.463010E-01 - queue fft (serial) : 0.291878E+01 0.251619E-01 - queue fft (message passing): 0.203057E+01 0.175049E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:54:52 2011 <<< - Line search: - step= 0.82 grad=-5.6D-02 hess= 1.9D-01 energy= -208.680990 mode=bracket - new step= 0.15 predicted energy= -208.766149 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:54:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.876 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.970 - alpha= 90.346 beta= 95.151 gamma= 90.914 - omega= 724.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62793429 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:54:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087442345E+03 -0.11129E-02 0.15257E+00 - - 10 steepest descent iterations performed - 20 -0.2087464084E+03 -0.15295E-04 0.77593E-04 - 30 -0.2087464440E+03 -0.36687E-06 0.97153E-06 - 40 -0.2087464450E+03 -0.10038E-07 0.26420E-07 - 50 -0.2087464450E+03 -0.90348E-09 0.44169E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087464450E+03 ( -0.99403E+01/ion) - total orbital energy: 0.2294593404E+02 ( 0.47804E+00/electron) - hartree energy : 0.4788725537E+02 ( 0.99765E+00/electron) - exc-corr energy : -0.5265405463E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.1992465694E+03 ( -0.94879E+01/ion) - - kinetic (planewave) : 0.1486762628E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1491462606E+03 ( -0.31072E+01/electron) - V_nl (planewave) : -0.4263078531E+01 ( -0.88814E-01/electron) - V_Coul (planewave) : 0.9577451074E+02 ( 0.19953E+01/electron) - V_xc. (planewave) : -0.6809550035E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8456651142E+00 - - orbital energies: - 0.6655217E+00 ( 18.110eV) - 0.6043559E+00 ( 16.445eV) - 0.5918119E+00 ( 16.104eV) - 0.5708441E+00 ( 15.534eV) - 0.5676691E+00 ( 15.447eV) - 0.5420407E+00 ( 14.750eV) - 0.5328303E+00 ( 14.499eV) - 0.5198371E+00 ( 14.146eV) - 0.5100561E+00 ( 13.879eV) - 0.5054651E+00 ( 13.755eV) - 0.4741548E+00 ( 12.903eV) - 0.4680159E+00 ( 12.735eV) - 0.4674255E+00 ( 12.719eV) - 0.4440668E+00 ( 12.084eV) - 0.4348121E+00 ( 11.832eV) - 0.4213783E+00 ( 11.466eV) - 0.4188045E+00 ( 11.396eV) - 0.4068502E+00 ( 11.071eV) - 0.3839652E+00 ( 10.448eV) - 0.3768910E+00 ( 10.256eV) - 0.3496198E+00 ( 9.514eV) - 0.3478223E+00 ( 9.465eV) - 0.3292742E+00 ( 8.960eV) - 0.3203866E+00 ( 8.718eV) - 0.3001964E+00 ( 8.169eV) - 0.2965592E+00 ( 8.070eV) - 0.2932383E+00 ( 7.979eV) - 0.2638760E+00 ( 7.180eV) - 0.2624527E+00 ( 7.142eV) - 0.2211865E+00 ( 6.019eV) - 0.2153597E+00 ( 5.860eV) - 0.1853590E+00 ( 5.044eV) - 0.1847833E+00 ( 5.028eV) - 0.1599958E+00 ( 4.354eV) - 0.1490320E+00 ( 4.055eV) - 0.1017113E+00 ( 2.768eV) - -0.3408034E-01 ( -0.927eV) - -0.8511300E-01 ( -2.316eV) - -0.1239591E+00 ( -3.373eV) - -0.1326345E+00 ( -3.609eV) - -0.1638326E+00 ( -4.458eV) - -0.1743365E+00 ( -4.744eV) - -0.1826799E+00 ( -4.971eV) - -0.2192445E+00 ( -5.966eV) - -0.2613259E+00 ( -7.111eV) - -0.3019604E+00 ( -8.217eV) - -0.3185846E+00 ( -8.669eV) - -0.4169309E+00 ( -11.345eV) - - Total PSPW energy : -0.2087464450E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307724E+01 - main loop : 0.168047E+02 - epilogue : 0.403090E-01 - total : 0.199223E+02 - cputime/step: 0.146128E+00 ( 115 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.137862E+00 0.119880E-02 - dot products : 0.332522E+01 0.289149E-01 - geodesic : 0.292522E+01 0.254367E-01 - ffm_dgemm : 0.721570E+00 0.627452E-02 - fmf_dgemm : 0.230524E+01 0.200455E-01 - m_diagonalize : 0.548773E-01 0.477194E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.406610E+00 0.353574E-02 - local pseudopotentials : 0.596046E-03 0.518301E-05 - non-local pseudopotentials : 0.411683E+01 0.357985E-01 - hartree potentials : 0.148499E-01 0.129130E-03 - ion-ion interaction : 0.147433E+01 0.128203E-01 - structure factors : 0.126681E+00 0.110157E-02 - phase factors : 0.531673E-04 0.462325E-06 - masking and packing : 0.565564E+00 0.491795E-02 - queue fft : 0.529146E+01 0.460127E-01 - queue fft (serial) : 0.289281E+01 0.251549E-01 - queue fft (message passing): 0.198191E+01 0.172340E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.989 0.003 > - a3=< -1.363 -0.069 9.893 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.987 - alpha= 90.356 beta= 95.149 gamma= 90.907 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62765006 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087505239E+03 -0.31720E-04 0.42381E-02 - 20 -0.2087505851E+03 -0.62056E-06 0.21899E-05 - 30 -0.2087505864E+03 -0.16991E-07 0.30548E-07 - 40 -0.2087505865E+03 -0.82167E-09 0.76395E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087505865E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2286073618E+02 ( 0.47627E+00/electron) - hartree energy : 0.4798605763E+02 ( 0.99971E+00/electron) - exc-corr energy : -0.5263817816E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1990621487E+03 ( -0.94791E+01/ion) - - kinetic (planewave) : 0.1486092721E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1493891308E+03 ( -0.31123E+01/electron) - V_nl (planewave) : -0.4256458569E+01 ( -0.88676E-01/electron) - V_Coul (planewave) : 0.9597211526E+02 ( 0.19994E+01/electron) - V_xc. (planewave) : -0.6807506181E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8461688436E+00 - - orbital energies: - 0.6648131E+00 ( 18.091eV) - 0.6030263E+00 ( 16.409eV) - 0.5900377E+00 ( 16.056eV) - 0.5695799E+00 ( 15.499eV) - 0.5664147E+00 ( 15.413eV) - 0.5419477E+00 ( 14.747eV) - 0.5314646E+00 ( 14.462eV) - 0.5193270E+00 ( 14.132eV) - 0.5092329E+00 ( 13.857eV) - 0.5043772E+00 ( 13.725eV) - 0.4730609E+00 ( 12.873eV) - 0.4670524E+00 ( 12.709eV) - 0.4669689E+00 ( 12.707eV) - 0.4423044E+00 ( 12.036eV) - 0.4346644E+00 ( 11.828eV) - 0.4202090E+00 ( 11.435eV) - 0.4179345E+00 ( 11.373eV) - 0.4058513E+00 ( 11.044eV) - 0.3836987E+00 ( 10.441eV) - 0.3766123E+00 ( 10.248eV) - 0.3490832E+00 ( 9.499eV) - 0.3468265E+00 ( 9.438eV) - 0.3284156E+00 ( 8.937eV) - 0.3197270E+00 ( 8.700eV) - 0.2994709E+00 ( 8.149eV) - 0.2956264E+00 ( 8.044eV) - 0.2920379E+00 ( 7.947eV) - 0.2630704E+00 ( 7.159eV) - 0.2614757E+00 ( 7.115eV) - 0.2212705E+00 ( 6.021eV) - 0.2145444E+00 ( 5.838eV) - 0.1847200E+00 ( 5.027eV) - 0.1843257E+00 ( 5.016eV) - 0.1582719E+00 ( 4.307eV) - 0.1479952E+00 ( 4.027eV) - 0.9981967E-01 ( 2.716eV) - -0.3464593E-01 ( -0.943eV) - -0.8577033E-01 ( -2.334eV) - -0.1253253E+00 ( -3.410eV) - -0.1335519E+00 ( -3.634eV) - -0.1648458E+00 ( -4.486eV) - -0.1748337E+00 ( -4.758eV) - -0.1836025E+00 ( -4.996eV) - -0.2195891E+00 ( -5.975eV) - -0.2621218E+00 ( -7.133eV) - -0.3028007E+00 ( -8.240eV) - -0.3197275E+00 ( -8.700eV) - -0.4180763E+00 ( -11.377eV) - - Total PSPW energy : -0.2087505865E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307165E+01 - main loop : 0.130170E+02 - epilogue : 0.376759E-01 - total : 0.161263E+02 - cputime/step: 0.151360E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104410E+00 0.121407E-02 - dot products : 0.249398E+01 0.289998E-01 - geodesic : 0.254917E+01 0.296415E-01 - ffm_dgemm : 0.479067E+00 0.557055E-02 - fmf_dgemm : 0.190119E+01 0.221068E-01 - m_diagonalize : 0.445511E-01 0.518036E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304614E+00 0.354202E-02 - local pseudopotentials : 0.828028E-03 0.962823E-05 - non-local pseudopotentials : 0.308687E+01 0.358938E-01 - hartree potentials : 0.119338E-01 0.138765E-03 - ion-ion interaction : 0.117956E+01 0.137158E-01 - structure factors : 0.959411E-01 0.111559E-02 - phase factors : 0.619888E-04 0.720800E-06 - masking and packing : 0.433023E+00 0.503515E-02 - queue fft : 0.398784E+01 0.463703E-01 - queue fft (serial) : 0.217005E+01 0.252331E-01 - queue fft (message passing): 0.151302E+01 0.175933E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.904 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.630 > - lattice: a= 6.642 b= 10.988 c= 9.998 - alpha= 90.363 beta= 95.148 gamma= 90.902 - omega= 726.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62745836 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087598923E+03 -0.14784E-04 0.18979E-02 - 20 -0.2087599213E+03 -0.28627E-06 0.10838E-05 - 30 -0.2087599219E+03 -0.72679E-08 0.13875E-07 - 40 -0.2087599219E+03 -0.70627E-09 0.24030E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087599219E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2280308456E+02 ( 0.47506E+00/electron) - hartree energy : 0.4805804548E+02 ( 0.10012E+01/electron) - exc-corr energy : -0.5262882807E+02 ( -0.10964E+01/electron) - ion-ion energy : -0.1989392238E+03 ( -0.94733E+01/ion) - - kinetic (planewave) : 0.1485772101E+03 ( 0.30954E+01/electron) - V_local (planewave) : -0.1495706831E+03 ( -0.31161E+01/electron) - V_nl (planewave) : -0.4256442482E+01 ( -0.88676E-01/electron) - V_Coul (planewave) : 0.9611609097E+02 ( 0.20024E+01/electron) - V_xc. (planewave) : -0.6806309087E+02 ( -0.14180E+01/electron) - Virial Coefficient : -0.8465236725E+00 - - orbital energies: - 0.6642966E+00 ( 18.077eV) - 0.6019687E+00 ( 16.381eV) - 0.5889017E+00 ( 16.025eV) - 0.5687495E+00 ( 15.477eV) - 0.5655671E+00 ( 15.390eV) - 0.5420615E+00 ( 14.750eV) - 0.5307812E+00 ( 14.443eV) - 0.5184828E+00 ( 14.109eV) - 0.5083968E+00 ( 13.834eV) - 0.5036738E+00 ( 13.706eV) - 0.4723959E+00 ( 12.855eV) - 0.4669222E+00 ( 12.706eV) - 0.4663855E+00 ( 12.691eV) - 0.4412421E+00 ( 12.007eV) - 0.4346157E+00 ( 11.827eV) - 0.4191414E+00 ( 11.406eV) - 0.4172193E+00 ( 11.353eV) - 0.4049100E+00 ( 11.018eV) - 0.3836061E+00 ( 10.439eV) - 0.3764459E+00 ( 10.244eV) - 0.3488262E+00 ( 9.492eV) - 0.3457159E+00 ( 9.407eV) - 0.3279116E+00 ( 8.923eV) - 0.3190383E+00 ( 8.682eV) - 0.2989814E+00 ( 8.136eV) - 0.2949021E+00 ( 8.025eV) - 0.2912304E+00 ( 7.925eV) - 0.2626561E+00 ( 7.147eV) - 0.2608240E+00 ( 7.097eV) - 0.2211242E+00 ( 6.017eV) - 0.2141455E+00 ( 5.827eV) - 0.1846473E+00 ( 5.025eV) - 0.1837403E+00 ( 5.000eV) - 0.1571879E+00 ( 4.277eV) - 0.1472472E+00 ( 4.007eV) - 0.9879490E-01 ( 2.688eV) - -0.3506075E-01 ( -0.954eV) - -0.8622144E-01 ( -2.346eV) - -0.1262203E+00 ( -3.435eV) - -0.1341247E+00 ( -3.650eV) - -0.1654334E+00 ( -4.502eV) - -0.1750632E+00 ( -4.764eV) - -0.1841335E+00 ( -5.011eV) - -0.2197810E+00 ( -5.981eV) - -0.2626542E+00 ( -7.147eV) - -0.3033379E+00 ( -8.254eV) - -0.3203924E+00 ( -8.718eV) - -0.4187722E+00 ( -11.395eV) - - Total PSPW energy : -0.2087599219E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308487E+01 - main loop : 0.125927E+02 - epilogue : 0.365350E-01 - total : 0.157141E+02 - cputime/step: 0.149913E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101464E+00 0.120791E-02 - dot products : 0.242922E+01 0.289193E-01 - geodesic : 0.241093E+01 0.287015E-01 - ffm_dgemm : 0.449901E+00 0.535596E-02 - fmf_dgemm : 0.177286E+01 0.211054E-01 - m_diagonalize : 0.419586E-01 0.499507E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297485E+00 0.354149E-02 - local pseudopotentials : 0.663042E-03 0.789336E-05 - non-local pseudopotentials : 0.299984E+01 0.357124E-01 - hartree potentials : 0.120118E-01 0.142997E-03 - ion-ion interaction : 0.117876E+01 0.140328E-01 - structure factors : 0.967419E-01 0.115169E-02 - phase factors : 0.550747E-04 0.655651E-06 - masking and packing : 0.418231E+00 0.497893E-02 - queue fft : 0.386290E+01 0.459870E-01 - queue fft (serial) : 0.211838E+01 0.252188E-01 - queue fft (message passing): 0.144596E+01 0.172138E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995011958436 47.99999999999999 4.9880415637915121E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.989 0.003 > - a3=< -1.363 -0.069 9.893 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.987 - alpha= 90.356 beta= 95.149 gamma= 90.907 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62765006 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087510294E+03 -0.12665E-04 0.18620E-02 - 20 -0.2087510543E+03 -0.24790E-06 0.94959E-06 - 30 -0.2087510548E+03 -0.61680E-08 0.11520E-07 - 40 -0.2087510548E+03 -0.92697E-09 0.17670E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:55:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087510548E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2286191823E+02 ( 0.47629E+00/electron) - hartree energy : 0.4798518558E+02 ( 0.99969E+00/electron) - exc-corr energy : -0.5263813456E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1990646358E+03 ( -0.94793E+01/ion) - - kinetic (planewave) : 0.1486085235E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1493859419E+03 ( -0.31122E+01/electron) - V_nl (planewave) : -0.4256051739E+01 ( -0.88668E-01/electron) - V_Coul (planewave) : 0.9597037117E+02 ( 0.19994E+01/electron) - V_xc. (planewave) : -0.6807498286E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8461601146E+00 - - orbital energies: - 0.6645887E+00 ( 18.085eV) - 0.6031052E+00 ( 16.411eV) - 0.5899678E+00 ( 16.054eV) - 0.5695123E+00 ( 15.497eV) - 0.5663346E+00 ( 15.411eV) - 0.5419493E+00 ( 14.747eV) - 0.5314656E+00 ( 14.462eV) - 0.5193834E+00 ( 14.133eV) - 0.5092565E+00 ( 13.858eV) - 0.5044234E+00 ( 13.726eV) - 0.4730138E+00 ( 12.871eV) - 0.4671301E+00 ( 12.711eV) - 0.4670232E+00 ( 12.708eV) - 0.4422170E+00 ( 12.033eV) - 0.4346413E+00 ( 11.827eV) - 0.4202976E+00 ( 11.437eV) - 0.4179330E+00 ( 11.373eV) - 0.4058156E+00 ( 11.043eV) - 0.3836370E+00 ( 10.439eV) - 0.3766379E+00 ( 10.249eV) - 0.3490382E+00 ( 9.498eV) - 0.3469375E+00 ( 9.441eV) - 0.3283476E+00 ( 8.935eV) - 0.3196725E+00 ( 8.699eV) - 0.2994862E+00 ( 8.149eV) - 0.2956040E+00 ( 8.044eV) - 0.2921157E+00 ( 7.949eV) - 0.2631572E+00 ( 7.161eV) - 0.2614901E+00 ( 7.116eV) - 0.2213832E+00 ( 6.024eV) - 0.2145667E+00 ( 5.839eV) - 0.1847146E+00 ( 5.026eV) - 0.1844402E+00 ( 5.019eV) - 0.1583384E+00 ( 4.309eV) - 0.1481371E+00 ( 4.031eV) - 0.9990717E-01 ( 2.719eV) - -0.3484940E-01 ( -0.948eV) - -0.8575559E-01 ( -2.334eV) - -0.1253044E+00 ( -3.410eV) - -0.1337062E+00 ( -3.638eV) - -0.1649259E+00 ( -4.488eV) - -0.1746746E+00 ( -4.753eV) - -0.1834747E+00 ( -4.993eV) - -0.2197071E+00 ( -5.979eV) - -0.2619714E+00 ( -7.129eV) - -0.3026680E+00 ( -8.236eV) - -0.3196789E+00 ( -8.699eV) - -0.4179940E+00 ( -11.374eV) - - Total PSPW energy : -0.2087510548E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309134E+01 - main loop : 0.120998E+02 - epilogue : 0.396180E-01 - total : 0.152307E+02 - cputime/step: 0.149380E+00 ( 81 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100017E+00 0.123478E-02 - dot products : 0.220325E+01 0.272007E-01 - geodesic : 0.220618E+01 0.272367E-01 - ffm_dgemm : 0.448657E+00 0.553897E-02 - fmf_dgemm : 0.177741E+01 0.219434E-01 - m_diagonalize : 0.415041E-01 0.512397E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287244E+00 0.354623E-02 - local pseudopotentials : 0.671864E-03 0.829461E-05 - non-local pseudopotentials : 0.283385E+01 0.349858E-01 - hartree potentials : 0.107617E-01 0.132861E-03 - ion-ion interaction : 0.118032E+01 0.145718E-01 - structure factors : 0.929112E-01 0.114705E-02 - phase factors : 0.538826E-04 0.665217E-06 - masking and packing : 0.435698E+00 0.537899E-02 - queue fft : 0.381404E+01 0.470869E-01 - queue fft (serial) : 0.205002E+01 0.253088E-01 - queue fft (message passing): 0.148158E+01 0.182911E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:55:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:55:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.989 0.003 > - a3=< -1.363 -0.069 9.893 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.987 - alpha= 90.356 beta= 95.149 gamma= 90.907 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62765006 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:55:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087519559E+03 -0.26185E-06 0.34669E-04 - 20 -0.2087519565E+03 -0.66143E-08 0.17416E-07 - 30 -0.2087519565E+03 -0.90871E-09 0.36276E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087519565E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2286420040E+02 ( 0.47634E+00/electron) - hartree energy : 0.4798342685E+02 ( 0.99965E+00/electron) - exc-corr energy : -0.5263804965E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1990695082E+03 ( -0.94795E+01/ion) - - kinetic (planewave) : 0.1486070392E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1493796655E+03 ( -0.31121E+01/electron) - V_nl (planewave) : -0.4255199202E+01 ( -0.88650E-01/electron) - V_Coul (planewave) : 0.9596685370E+02 ( 0.19993E+01/electron) - V_xc. (planewave) : -0.6807482779E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8461432209E+00 - - orbital energies: - 0.6641385E+00 ( 18.072eV) - 0.6032618E+00 ( 16.416eV) - 0.5898287E+00 ( 16.050eV) - 0.5693762E+00 ( 15.494eV) - 0.5661761E+00 ( 15.407eV) - 0.5419493E+00 ( 14.747eV) - 0.5314688E+00 ( 14.462eV) - 0.5194975E+00 ( 14.136eV) - 0.5093021E+00 ( 13.859eV) - 0.5045150E+00 ( 13.729eV) - 0.4729222E+00 ( 12.869eV) - 0.4672815E+00 ( 12.715eV) - 0.4671262E+00 ( 12.711eV) - 0.4420434E+00 ( 12.029eV) - 0.4345952E+00 ( 11.826eV) - 0.4204754E+00 ( 11.442eV) - 0.4179279E+00 ( 11.372eV) - 0.4057431E+00 ( 11.041eV) - 0.3835135E+00 ( 10.436eV) - 0.3766881E+00 ( 10.250eV) - 0.3489474E+00 ( 9.495eV) - 0.3471589E+00 ( 9.447eV) - 0.3282108E+00 ( 8.931eV) - 0.3195621E+00 ( 8.696eV) - 0.2995178E+00 ( 8.150eV) - 0.2955583E+00 ( 8.043eV) - 0.2922693E+00 ( 7.953eV) - 0.2633325E+00 ( 7.166eV) - 0.2615164E+00 ( 7.116eV) - 0.2216094E+00 ( 6.030eV) - 0.2146089E+00 ( 5.840eV) - 0.1847019E+00 ( 5.026eV) - 0.1846688E+00 ( 5.025eV) - 0.1584699E+00 ( 4.312eV) - 0.1484198E+00 ( 4.039eV) - 0.1000815E+00 ( 2.723eV) - -0.3525777E-01 ( -0.959eV) - -0.8572546E-01 ( -2.333eV) - -0.1252632E+00 ( -3.409eV) - -0.1340161E+00 ( -3.647eV) - -0.1650858E+00 ( -4.492eV) - -0.1743585E+00 ( -4.745eV) - -0.1832212E+00 ( -4.986eV) - -0.2199460E+00 ( -5.985eV) - -0.2616724E+00 ( -7.121eV) - -0.3024027E+00 ( -8.229eV) - -0.3195839E+00 ( -8.696eV) - -0.4178308E+00 ( -11.370eV) - - Total PSPW energy : -0.2087519565E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224359E+00 - main loop : 0.917771E+01 - epilogue : 0.367720E-01 - total : 0.943884E+01 - cputime/step: 0.152962E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.735836E-01 0.122639E-02 - dot products : 0.175821E+01 0.293036E-01 - geodesic : 0.177245E+01 0.295409E-01 - ffm_dgemm : 0.329574E+00 0.549290E-02 - fmf_dgemm : 0.130649E+01 0.217749E-01 - m_diagonalize : 0.308781E-01 0.514634E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212373E+00 0.353955E-02 - local pseudopotentials : 0.668049E-03 0.111341E-04 - non-local pseudopotentials : 0.217817E+01 0.363029E-01 - hartree potentials : 0.827241E-02 0.137873E-03 - ion-ion interaction : 0.884238E+00 0.147373E-01 - structure factors : 0.700481E-01 0.116747E-02 - phase factors : 0.619888E-04 0.103315E-05 - masking and packing : 0.309093E+00 0.515155E-02 - queue fft : 0.278621E+01 0.464369E-01 - queue fft (serial) : 0.151431E+01 0.252385E-01 - queue fft (message passing): 0.105840E+01 0.176400E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:08 2011 <<< -warning: line search wanted E= -208.766149 found E= -208.746445 Giving up search, set alpha= 0.02 - - -------- - Step 51 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01434850 5.24465176 3.03778098 - 2 Si 14.0000 4.22105665 5.59093447 7.17242648 - 3 Si 14.0000 1.22167077 9.65349656 4.33607567 - 4 Si 14.0000 4.01373438 1.18208967 5.87413179 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.86550007 7.81497295 8.78431823 - 7 Mg 12.0000 4.36990508 3.02061328 1.42588923 - 8 O 8.0000 0.65787897 8.24311716 1.71722194 - 9 O 8.0000 4.57752619 2.59246907 8.49298551 - 10 O 8.0000 3.57790318 6.67365875 3.91756586 - 11 O 8.0000 1.65750197 4.16192748 6.29264160 - 12 O 8.0000 1.71276249 4.51278442 0.16440797 - 13 O 8.0000 3.52264266 6.32280181 10.04579948 - 14 O 8.0000 1.59677915 1.43948712 2.69959893 - 15 O 8.0000 3.63862600 9.39609911 7.51060853 - 16 O 8.0000 4.52186117 10.50184796 3.49847703 - 17 O 8.0000 0.71354398 0.33373827 6.71173042 - 18 O 8.0000 0.06548710 7.28907600 5.74207933 - 19 O 8.0000 5.16991805 3.54651023 4.46812812 - 20 H 1.0000 4.45943676 8.14654208 3.66824994 - 21 H 1.0000 0.77596840 2.68904415 6.54195751 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.896 > - a= 6.642 b= 10.989 c= 9.990 - alpha= 90.358 beta= 95.149 gamma= 90.905 - omega= 726.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.988 0.003 > - a3=< -1.363 -0.070 9.896 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.990 - alpha= 90.358 beta= 95.149 gamma= 90.905 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62760230 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087496189E+03 -0.92093E-06 0.15998E-03 - 20 -0.2087496207E+03 -0.20983E-07 0.69079E-07 - 30 -0.2087496208E+03 -0.66350E-09 0.15525E-08 - 40 -0.2087496208E+03 -0.45959E-09 0.32069E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087496208E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2284675473E+02 ( 0.47597E+00/electron) - hartree energy : 0.4800097695E+02 ( 0.10000E+01/electron) - exc-corr energy : -0.5263521850E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1990314150E+03 ( -0.94777E+01/ion) - - kinetic (planewave) : 0.1485935634E+03 ( 0.30957E+01/electron) - V_local (planewave) : -0.1494250946E+03 ( -0.31130E+01/electron) - V_nl (planewave) : -0.4252433089E+01 ( -0.88592E-01/electron) - V_Coul (planewave) : 0.9600195390E+02 ( 0.20000E+01/electron) - V_xc. (planewave) : -0.6807123492E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8462466731E+00 - - orbital energies: - 0.6646894E+00 ( 18.087eV) - 0.6027722E+00 ( 16.402eV) - 0.5897685E+00 ( 16.049eV) - 0.5693813E+00 ( 15.494eV) - 0.5661743E+00 ( 15.407eV) - 0.5419403E+00 ( 14.747eV) - 0.5312417E+00 ( 14.456eV) - 0.5192379E+00 ( 14.129eV) - 0.5091015E+00 ( 13.853eV) - 0.5041997E+00 ( 13.720eV) - 0.4728704E+00 ( 12.868eV) - 0.4669843E+00 ( 12.707eV) - 0.4668391E+00 ( 12.703eV) - 0.4420535E+00 ( 12.029eV) - 0.4346300E+00 ( 11.827eV) - 0.4200928E+00 ( 11.431eV) - 0.4178290E+00 ( 11.370eV) - 0.4056911E+00 ( 11.040eV) - 0.3836584E+00 ( 10.440eV) - 0.3765702E+00 ( 10.247eV) - 0.3490242E+00 ( 9.498eV) - 0.3466587E+00 ( 9.433eV) - 0.3282806E+00 ( 8.933eV) - 0.3196131E+00 ( 8.697eV) - 0.2993578E+00 ( 8.146eV) - 0.2954693E+00 ( 8.040eV) - 0.2918203E+00 ( 7.941eV) - 0.2629595E+00 ( 7.156eV) - 0.2613252E+00 ( 7.111eV) - 0.2212901E+00 ( 6.022eV) - 0.2144122E+00 ( 5.834eV) - 0.1847094E+00 ( 5.026eV) - 0.1841564E+00 ( 5.011eV) - 0.1579747E+00 ( 4.299eV) - 0.1478264E+00 ( 4.023eV) - 0.9951987E-01 ( 2.708eV) - -0.3474261E-01 ( -0.945eV) - -0.8590051E-01 ( -2.337eV) - -0.1255692E+00 ( -3.417eV) - -0.1337125E+00 ( -3.639eV) - -0.1650182E+00 ( -4.490eV) - -0.1749307E+00 ( -4.760eV) - -0.1837777E+00 ( -5.001eV) - -0.2196527E+00 ( -5.977eV) - -0.2622795E+00 ( -7.137eV) - -0.3029569E+00 ( -8.244eV) - -0.3199257E+00 ( -8.706eV) - -0.4182797E+00 ( -11.382eV) - - Total PSPW energy : -0.2087496208E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00937 -0.00386 -0.01562 ) - 2 Si ( 0.00937 0.00386 0.01562 ) - 3 Si ( -0.00473 -0.01260 -0.06492 ) - 4 Si ( 0.00473 0.01260 0.06492 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00909 -0.00386 0.04103 ) - 7 Mg ( -0.00909 0.00386 -0.04103 ) - 8 O ( 0.00718 0.01550 0.01077 ) - 9 O ( -0.00718 -0.01550 -0.01077 ) - 10 O ( 0.00218 0.02055 0.01944 ) - 11 O ( -0.00218 -0.02055 -0.01944 ) - 12 O ( -0.02704 0.01080 0.04351 ) - 13 O ( 0.02704 -0.01080 -0.04351 ) - 14 O ( 0.02304 -0.01765 -0.02783 ) - 15 O ( -0.02304 0.01765 0.02783 ) - 16 O ( 0.02355 -0.02833 -0.02380 ) - 17 O ( -0.02355 0.02833 0.02380 ) - 18 O ( -0.04827 -0.03505 -0.00802 ) - 19 O ( 0.04827 0.03505 0.00802 ) - 20 H ( 0.01962 0.01266 -0.04119 ) - 21 H ( -0.01962 -0.01266 0.04119 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.199421E+00 - |F|/nion = 0.949622E-02 - max|Fatom|= 0.663032E-01 ( 3.409eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01253 0.03639 -0.03478 ) - ( 0.04861 -0.02422 -0.05865 ) - ( -0.03092 -0.05101 0.10619 ) - =================================================== - |S| = 0.15465E+00 - pressure = 0.231E-01 au - = 0.681E+01 Mbar - = 0.681E+03 GPa - = 0.672E+07 atm - - - dE/da = -0.01458 - dE/db = -0.02436 - dE/dc = 0.11035 - dE/dalpha = 0.58091 - dE/dbeta = 0.20136 - dE/dgamma = -0.32008 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306890E+01 - main loop : 0.154927E+02 - epilogue : 0.384569E-01 - total : 0.186000E+02 - cputime/step: 0.218207E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.113234E+00 0.159485E-02 - dot products : 0.221434E+01 0.311879E-01 - geodesic : 0.194067E+01 0.273334E-01 - ffm_dgemm : 0.392704E+00 0.553105E-02 - fmf_dgemm : 0.155223E+01 0.218623E-01 - m_diagonalize : 0.367579E-01 0.517718E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251664E+00 0.354457E-02 - local pseudopotentials : 0.439215E-02 0.618612E-04 - non-local pseudopotentials : 0.294304E+01 0.414513E-01 - hartree potentials : 0.977612E-02 0.137692E-03 - ion-ion interaction : 0.212228E+01 0.298912E-01 - structure factors : 0.104723E+00 0.147497E-02 - phase factors : 0.662804E-04 0.933526E-06 - masking and packing : 0.378530E+00 0.533141E-02 - queue fft : 0.329824E+01 0.464541E-01 - queue fft (serial) : 0.178917E+01 0.251995E-01 - queue fft (message passing): 0.125865E+01 0.177274E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:27 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 51 -208.74962077 1.2D-02 0.63515 0.22534 0.00037 0.00282 3946.8 - ok - - Restricting overall step due to large component. alpha= 0.58 - Restricting overall step due to uphill motion. alpha= 0.29 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987183068881 48.00000000000001 1.2816931118919683E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.875 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.969 - alpha= 90.349 beta= 95.155 gamma= 90.912 - omega= 724.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62796394 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087540931E+03 -0.17557E-03 0.29657E-01 - 20 -0.2087544401E+03 -0.36042E-05 0.12394E-04 - 30 -0.2087544480E+03 -0.10185E-06 0.16683E-06 - 40 -0.2087544482E+03 -0.24230E-08 0.56609E-08 - 50 -0.2087544482E+03 -0.83691E-09 0.38867E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:56:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087544482E+03 ( -0.99407E+01/ion) - total orbital energy: 0.2296402331E+02 ( 0.47842E+00/electron) - hartree energy : 0.4762700104E+02 ( 0.99223E+00/electron) - exc-corr energy : -0.5265396784E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.1995322593E+03 ( -0.95015E+01/ion) - - kinetic (planewave) : 0.1486759970E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1486072603E+03 ( -0.30960E+01/electron) - V_nl (planewave) : -0.4263958815E+01 ( -0.88832E-01/electron) - V_Coul (planewave) : 0.9525400207E+02 ( 0.19845E+01/electron) - V_xc. (planewave) : -0.6809475671E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8455431693E+00 - - orbital energies: - 0.6639954E+00 ( 18.068eV) - 0.6053462E+00 ( 16.472eV) - 0.5921440E+00 ( 16.113eV) - 0.5709967E+00 ( 15.538eV) - 0.5695630E+00 ( 15.499eV) - 0.5413095E+00 ( 14.730eV) - 0.5332149E+00 ( 14.510eV) - 0.5189452E+00 ( 14.121eV) - 0.5093164E+00 ( 13.859eV) - 0.5038348E+00 ( 13.710eV) - 0.4744955E+00 ( 12.912eV) - 0.4689902E+00 ( 12.762eV) - 0.4669070E+00 ( 12.705eV) - 0.4442303E+00 ( 12.088eV) - 0.4346802E+00 ( 11.828eV) - 0.4196624E+00 ( 11.420eV) - 0.4180928E+00 ( 11.377eV) - 0.4068200E+00 ( 11.070eV) - 0.3836319E+00 ( 10.439eV) - 0.3763241E+00 ( 10.240eV) - 0.3501974E+00 ( 9.529eV) - 0.3487440E+00 ( 9.490eV) - 0.3295219E+00 ( 8.967eV) - 0.3203687E+00 ( 8.718eV) - 0.3013825E+00 ( 8.201eV) - 0.2974870E+00 ( 8.095eV) - 0.2942235E+00 ( 8.006eV) - 0.2641027E+00 ( 7.187eV) - 0.2623993E+00 ( 7.140eV) - 0.2207111E+00 ( 6.006eV) - 0.2157034E+00 ( 5.870eV) - 0.1864417E+00 ( 5.073eV) - 0.1834381E+00 ( 4.992eV) - 0.1614629E+00 ( 4.394eV) - 0.1496307E+00 ( 4.072eV) - 0.1035466E+00 ( 2.818eV) - -0.3496111E-01 ( -0.951eV) - -0.8507225E-01 ( -2.315eV) - -0.1232133E+00 ( -3.353eV) - -0.1323033E+00 ( -3.600eV) - -0.1625932E+00 ( -4.424eV) - -0.1749559E+00 ( -4.761eV) - -0.1819543E+00 ( -4.951eV) - -0.2194194E+00 ( -5.971eV) - -0.2615452E+00 ( -7.117eV) - -0.3009909E+00 ( -8.190eV) - -0.3172692E+00 ( -8.633eV) - -0.4155723E+00 ( -11.308eV) - - Total PSPW energy : -0.2087544482E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308594E+01 - main loop : 0.147702E+02 - epilogue : 0.364940E-01 - total : 0.178927E+02 - cputime/step: 0.150717E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.121270E+00 0.123745E-02 - dot products : 0.278798E+01 0.284488E-01 - geodesic : 0.283107E+01 0.288885E-01 - ffm_dgemm : 0.554264E+00 0.565576E-02 - fmf_dgemm : 0.214091E+01 0.218461E-01 - m_diagonalize : 0.515227E-01 0.525742E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347134E+00 0.354218E-02 - local pseudopotentials : 0.679016E-03 0.692874E-05 - non-local pseudopotentials : 0.343457E+01 0.350467E-01 - hartree potentials : 0.135446E-01 0.138210E-03 - ion-ion interaction : 0.147404E+01 0.150412E-01 - structure factors : 0.114822E+00 0.117165E-02 - phase factors : 0.488758E-04 0.498733E-06 - masking and packing : 0.510416E+00 0.520833E-02 - queue fft : 0.457546E+01 0.466884E-01 - queue fft (serial) : 0.247716E+01 0.252771E-01 - queue fft (message passing): 0.174574E+01 0.178137E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:56:45 2011 <<< - Line search: - step= 0.29 grad=-5.6D-02 hess= 1.4D-01 energy= -208.754448 mode=downhill - new step= 0.21 predicted energy= -208.755420 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:56:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.881 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.975 - alpha= 90.352 beta= 95.153 gamma= 90.910 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62785952 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:56:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087563765E+03 -0.17126E-04 0.25006E-02 - 20 -0.2087564097E+03 -0.34055E-06 0.11932E-05 - 30 -0.2087564105E+03 -0.97380E-08 0.17109E-07 - 40 -0.2087564105E+03 -0.58054E-09 0.42773E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087564105E+03 ( -0.99408E+01/ion) - total orbital energy: 0.2292994685E+02 ( 0.47771E+00/electron) - hartree energy : 0.4773797461E+02 ( 0.99454E+00/electron) - exc-corr energy : -0.5264912783E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1993880103E+03 ( -0.94947E+01/ion) - - kinetic (planewave) : 0.1486610045E+03 ( 0.30971E+01/electron) - V_local (planewave) : -0.1488508230E+03 ( -0.31011E+01/electron) - V_nl (planewave) : -0.4267428432E+01 ( -0.88905E-01/electron) - V_Coul (planewave) : 0.9547594921E+02 ( 0.19891E+01/electron) - V_xc. (planewave) : -0.6808875539E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8457568148E+00 - - orbital energies: - 0.6641909E+00 ( 18.074eV) - 0.6046434E+00 ( 16.453eV) - 0.5913563E+00 ( 16.092eV) - 0.5704854E+00 ( 15.524eV) - 0.5686265E+00 ( 15.473eV) - 0.5415503E+00 ( 14.736eV) - 0.5326448E+00 ( 14.494eV) - 0.5190195E+00 ( 14.123eV) - 0.5093982E+00 ( 13.862eV) - 0.5038681E+00 ( 13.711eV) - 0.4740848E+00 ( 12.901eV) - 0.4681889E+00 ( 12.740eV) - 0.4669778E+00 ( 12.707eV) - 0.4434479E+00 ( 12.067eV) - 0.4347377E+00 ( 11.830eV) - 0.4194422E+00 ( 11.414eV) - 0.4178314E+00 ( 11.370eV) - 0.4064656E+00 ( 11.061eV) - 0.3836414E+00 ( 10.439eV) - 0.3764278E+00 ( 10.243eV) - 0.3496534E+00 ( 9.515eV) - 0.3482322E+00 ( 9.476eV) - 0.3292027E+00 ( 8.958eV) - 0.3201871E+00 ( 8.713eV) - 0.3006241E+00 ( 8.180eV) - 0.2969233E+00 ( 8.080eV) - 0.2937692E+00 ( 7.994eV) - 0.2638546E+00 ( 7.180eV) - 0.2620316E+00 ( 7.130eV) - 0.2208203E+00 ( 6.009eV) - 0.2153272E+00 ( 5.859eV) - 0.1858567E+00 ( 5.057eV) - 0.1837992E+00 ( 5.001eV) - 0.1605016E+00 ( 4.368eV) - 0.1491241E+00 ( 4.058eV) - 0.1023979E+00 ( 2.786eV) - -0.3488604E-01 ( -0.949eV) - -0.8527231E-01 ( -2.320eV) - -0.1238711E+00 ( -3.371eV) - -0.1326809E+00 ( -3.610eV) - -0.1632673E+00 ( -4.443eV) - -0.1749316E+00 ( -4.760eV) - -0.1824294E+00 ( -4.964eV) - -0.2194461E+00 ( -5.971eV) - -0.2616887E+00 ( -7.121eV) - -0.3015178E+00 ( -8.205eV) - -0.3180368E+00 ( -8.654eV) - -0.4163330E+00 ( -11.329eV) - - Total PSPW energy : -0.2087564105E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306933E+01 - main loop : 0.128921E+02 - epilogue : 0.362558E-01 - total : 0.159977E+02 - cputime/step: 0.153478E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101238E+00 0.120521E-02 - dot products : 0.244634E+01 0.291231E-01 - geodesic : 0.254898E+01 0.303450E-01 - ffm_dgemm : 0.467722E+00 0.556812E-02 - fmf_dgemm : 0.191595E+01 0.228089E-01 - m_diagonalize : 0.431390E-01 0.513559E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297573E+00 0.354254E-02 - local pseudopotentials : 0.792027E-03 0.942889E-05 - non-local pseudopotentials : 0.308062E+01 0.366740E-01 - hartree potentials : 0.119276E-01 0.141995E-03 - ion-ion interaction : 0.117922E+01 0.140384E-01 - structure factors : 0.951161E-01 0.113233E-02 - phase factors : 0.629425E-04 0.749316E-06 - masking and packing : 0.421364E+00 0.501623E-02 - queue fft : 0.390964E+01 0.465433E-01 - queue fft (serial) : 0.212690E+01 0.253202E-01 - queue fft (message passing): 0.148474E+01 0.176755E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:01 2011 <<< - - -------- - Step 52 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00977272 5.24416604 3.02512517 - 2 Si 14.0000 4.22595960 5.59272399 7.17142199 - 3 Si 14.0000 1.20025273 9.64714820 4.35033429 - 4 Si 14.0000 4.03547958 1.18974183 5.84621287 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88882379 7.84113402 8.79467842 - 7 Mg 12.0000 4.34690852 2.99575601 1.40186874 - 8 O 8.0000 0.65807664 8.24827605 1.71639802 - 9 O 8.0000 4.57765568 2.58861398 8.48014914 - 10 O 8.0000 3.56646134 6.67903724 3.92028064 - 11 O 8.0000 1.66927098 4.15785279 6.27626652 - 12 O 8.0000 1.70307763 4.51504566 0.16541550 - 13 O 8.0000 3.53265469 6.32184436 10.03113166 - 14 O 8.0000 1.61839126 1.43178185 2.69001323 - 15 O 8.0000 3.61734105 9.40510818 7.50653393 - 16 O 8.0000 4.53669006 10.50621845 3.48471247 - 17 O 8.0000 0.69904225 0.33067158 6.71183469 - 18 O 8.0000 0.04026214 7.28326982 5.75233238 - 19 O 8.0000 5.19547018 3.55362021 4.44421478 - 20 H 1.0000 4.44208429 8.14698885 3.61698257 - 21 H 1.0000 0.79364802 2.68990118 6.57956459 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.881 > - a= 6.642 b= 10.990 c= 9.975 - alpha= 90.352 beta= 95.153 gamma= 90.910 - omega= 725.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:01 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.881 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.975 - alpha= 90.352 beta= 95.153 gamma= 90.910 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62785952 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087564105E+03 -0.27377E-09 0.25856E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087564105E+03 ( -0.99408E+01/ion) - total orbital energy: 0.2292994703E+02 ( 0.47771E+00/electron) - hartree energy : 0.4773797480E+02 ( 0.99454E+00/electron) - exc-corr energy : -0.5264912788E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1993880103E+03 ( -0.94947E+01/ion) - - kinetic (planewave) : 0.1486610053E+03 ( 0.30971E+01/electron) - V_local (planewave) : -0.1488508238E+03 ( -0.31011E+01/electron) - V_nl (planewave) : -0.4267428683E+01 ( -0.88905E-01/electron) - V_Coul (planewave) : 0.9547594960E+02 ( 0.19891E+01/electron) - V_xc. (planewave) : -0.6808875546E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8457568145E+00 - - orbital energies: - 0.6641909E+00 ( 18.074eV) - 0.6046434E+00 ( 16.453eV) - 0.5913563E+00 ( 16.092eV) - 0.5704854E+00 ( 15.524eV) - 0.5686265E+00 ( 15.473eV) - 0.5415503E+00 ( 14.736eV) - 0.5326448E+00 ( 14.494eV) - 0.5190195E+00 ( 14.123eV) - 0.5093982E+00 ( 13.862eV) - 0.5038681E+00 ( 13.711eV) - 0.4740848E+00 ( 12.901eV) - 0.4681889E+00 ( 12.740eV) - 0.4669778E+00 ( 12.707eV) - 0.4434479E+00 ( 12.067eV) - 0.4347377E+00 ( 11.830eV) - 0.4194422E+00 ( 11.414eV) - 0.4178314E+00 ( 11.370eV) - 0.4064656E+00 ( 11.061eV) - 0.3836414E+00 ( 10.439eV) - 0.3764278E+00 ( 10.243eV) - 0.3496534E+00 ( 9.515eV) - 0.3482322E+00 ( 9.476eV) - 0.3292027E+00 ( 8.958eV) - 0.3201871E+00 ( 8.713eV) - 0.3006241E+00 ( 8.180eV) - 0.2969233E+00 ( 8.080eV) - 0.2937692E+00 ( 7.994eV) - 0.2638546E+00 ( 7.180eV) - 0.2620316E+00 ( 7.130eV) - 0.2208203E+00 ( 6.009eV) - 0.2153272E+00 ( 5.859eV) - 0.1858568E+00 ( 5.057eV) - 0.1837992E+00 ( 5.001eV) - 0.1605016E+00 ( 4.368eV) - 0.1491241E+00 ( 4.058eV) - 0.1023979E+00 ( 2.786eV) - -0.3488604E-01 ( -0.949eV) - -0.8527230E-01 ( -2.320eV) - -0.1238711E+00 ( -3.371eV) - -0.1326809E+00 ( -3.610eV) - -0.1632672E+00 ( -4.443eV) - -0.1749316E+00 ( -4.760eV) - -0.1824294E+00 ( -4.964eV) - -0.2194461E+00 ( -5.971eV) - -0.2616887E+00 ( -7.121eV) - -0.3015178E+00 ( -8.205eV) - -0.3180368E+00 ( -8.654eV) - -0.4163330E+00 ( -11.329eV) - - Total PSPW energy : -0.2087564105E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00723 -0.00184 -0.01439 ) - 2 Si ( 0.00723 0.00184 0.01439 ) - 3 Si ( -0.00060 -0.01238 -0.06775 ) - 4 Si ( 0.00060 0.01238 0.06775 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00444 -0.00976 0.03398 ) - 7 Mg ( -0.00444 0.00976 -0.03398 ) - 8 O ( 0.00974 0.01411 0.01505 ) - 9 O ( -0.00974 -0.01411 -0.01505 ) - 10 O ( 0.00112 0.01803 0.01898 ) - 11 O ( -0.00112 -0.01803 -0.01898 ) - 12 O ( -0.03384 0.00936 0.04037 ) - 13 O ( 0.03384 -0.00936 -0.04037 ) - 14 O ( 0.01860 -0.02236 -0.02282 ) - 15 O ( -0.01860 0.02236 0.02282 ) - 16 O ( 0.02326 -0.03503 -0.02002 ) - 17 O ( -0.02326 0.03503 0.02002 ) - 18 O ( -0.03974 -0.03102 -0.00493 ) - 19 O ( 0.03974 0.03102 0.00493 ) - 20 H ( 0.01981 0.01003 -0.04090 ) - 21 H ( -0.01981 -0.01003 0.04090 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.192937E+00 - |F|/nion = 0.918747E-02 - max|Fatom|= 0.688771E-01 ( 3.542eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01894 0.03825 -0.03047 ) - ( 0.05140 -0.02370 -0.06033 ) - ( -0.02514 -0.05234 0.10419 ) - =================================================== - |S| = 0.15434E+00 - pressure = 0.205E-01 au - = 0.604E+01 Mbar - = 0.604E+03 GPa - = 0.596E+07 atm - - - dE/da = -0.02075 - dE/db = -0.02385 - dE/dc = 0.10779 - dE/dalpha = 0.59654 - dE/dbeta = 0.16107 - dE/dgamma = -0.33842 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221439E+00 - main loop : 0.557289E+01 - epilogue : 0.368791E-01 - total : 0.583121E+01 - cputime/step: 0.139322E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.327182E-01 0.817955E-02 - dot products : 0.344105E+00 0.860263E-01 - geodesic : 0.452468E-01 0.113117E-01 - ffm_dgemm : 0.139322E-01 0.348306E-02 - fmf_dgemm : 0.423546E-01 0.105886E-01 - m_diagonalize : 0.243592E-02 0.608981E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141110E-01 0.352776E-02 - local pseudopotentials : 0.433517E-02 0.108379E-02 - non-local pseudopotentials : 0.565969E+00 0.141492E+00 - hartree potentials : 0.634670E-03 0.158668E-03 - ion-ion interaction : 0.123620E+01 0.309050E+00 - structure factors : 0.320892E-01 0.802231E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.438116E-01 0.109529E-01 - queue fft : 0.182183E+00 0.455458E-01 - queue fft (serial) : 0.100639E+00 0.251597E-01 - queue fft (message passing): 0.673337E-01 0.168334E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:06 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -208.75641049 -6.8D-03 0.66781 0.22050 0.00248 0.01477 3986.5 - - - Restricting overall step due to large component. alpha= 0.61 - Restricting overall step due to uphill motion. alpha= 0.55 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99915137703702 48.00000000000000 8.4862296298382489E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.086 0.314 > - a2=< -0.038 10.994 0.006 > - a3=< -1.360 -0.065 9.806 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.637 > - lattice: a= 6.644 b= 10.994 c= 9.900 - alpha= 90.318 beta= 95.185 gamma= 90.936 - omega= 720.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62917684 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087056756E+03 -0.97055E-03 0.16600E+00 - 20 -0.2087075688E+03 -0.18487E-04 0.71367E-04 - 30 -0.2087076080E+03 -0.48875E-06 0.82935E-06 - 40 -0.2087076091E+03 -0.13397E-07 0.30932E-07 - 50 -0.2087076091E+03 -0.77385E-09 0.60850E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087076091E+03 ( -0.99385E+01/ion) - total orbital energy: 0.2333588442E+02 ( 0.48616E+00/electron) - hartree energy : 0.4675041972E+02 ( 0.97397E+00/electron) - exc-corr energy : -0.5270529068E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2007471394E+03 ( -0.95594E+01/ion) - - kinetic (planewave) : 0.1488398606E+03 ( 0.31008E+01/electron) - V_local (planewave) : -0.1466270170E+03 ( -0.30547E+01/electron) - V_nl (planewave) : -0.4218442379E+01 ( -0.87884E-01/electron) - V_Coul (planewave) : 0.9350083944E+02 ( 0.19479E+01/electron) - V_xc. (planewave) : -0.6815935626E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8432148195E+00 - - orbital energies: - 0.6600366E+00 ( 17.961eV) - 0.6128472E+00 ( 16.677eV) - 0.5987159E+00 ( 16.292eV) - 0.5778286E+00 ( 15.724eV) - 0.5751577E+00 ( 15.651eV) - 0.5440284E+00 ( 14.804eV) - 0.5403235E+00 ( 14.703eV) - 0.5224329E+00 ( 14.216eV) - 0.5140633E+00 ( 13.988eV) - 0.5048938E+00 ( 13.739eV) - 0.4772698E+00 ( 12.987eV) - 0.4748692E+00 ( 12.922eV) - 0.4689657E+00 ( 12.761eV) - 0.4493473E+00 ( 12.227eV) - 0.4347043E+00 ( 11.829eV) - 0.4224737E+00 ( 11.496eV) - 0.4214913E+00 ( 11.469eV) - 0.4110013E+00 ( 11.184eV) - 0.3857854E+00 ( 10.498eV) - 0.3763130E+00 ( 10.240eV) - 0.3588256E+00 ( 9.764eV) - 0.3511907E+00 ( 9.556eV) - 0.3328444E+00 ( 9.057eV) - 0.3224983E+00 ( 8.776eV) - 0.3107220E+00 ( 8.455eV) - 0.3014974E+00 ( 8.204eV) - 0.2962494E+00 ( 8.061eV) - 0.2679426E+00 ( 7.291eV) - 0.2659750E+00 ( 7.238eV) - 0.2213329E+00 ( 6.023eV) - 0.2184649E+00 ( 5.945eV) - 0.1938190E+00 ( 5.274eV) - 0.1846405E+00 ( 5.024eV) - 0.1680079E+00 ( 4.572eV) - 0.1549152E+00 ( 4.215eV) - 0.1129747E+00 ( 3.074eV) - -0.3787042E-01 ( -1.031eV) - -0.8093860E-01 ( -2.202eV) - -0.1162940E+00 ( -3.165eV) - -0.1295150E+00 ( -3.524eV) - -0.1573593E+00 ( -4.282eV) - -0.1733727E+00 ( -4.718eV) - -0.1775995E+00 ( -4.833eV) - -0.2199220E+00 ( -5.984eV) - -0.2572780E+00 ( -7.001eV) - -0.2949283E+00 ( -8.025eV) - -0.3121613E+00 ( -8.494eV) - -0.4092685E+00 ( -11.137eV) - - Total PSPW energy : -0.2087076091E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308793E+01 - main loop : 0.164943E+02 - epilogue : 0.407610E-01 - total : 0.196230E+02 - cputime/step: 0.151324E+00 ( 109 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.131926E+00 0.121033E-02 - dot products : 0.320761E+01 0.294276E-01 - geodesic : 0.341093E+01 0.312930E-01 - ffm_dgemm : 0.601949E+00 0.552247E-02 - fmf_dgemm : 0.239203E+01 0.219452E-01 - m_diagonalize : 0.572393E-01 0.525131E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.386039E+00 0.354164E-02 - local pseudopotentials : 0.661135E-03 0.606546E-05 - non-local pseudopotentials : 0.380081E+01 0.348698E-01 - hartree potentials : 0.150411E-01 0.137992E-03 - ion-ion interaction : 0.147503E+01 0.135324E-01 - structure factors : 0.118034E+00 0.108288E-02 - phase factors : 0.600815E-04 0.551206E-06 - masking and packing : 0.553691E+00 0.507974E-02 - queue fft : 0.508208E+01 0.466245E-01 - queue fft (serial) : 0.274964E+01 0.252261E-01 - queue fft (message passing): 0.194705E+01 0.178628E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:26 2011 <<< - Line search: - step= 0.55 grad=-6.9D-02 hess= 2.9D-01 energy= -208.707609 mode=bracket - new step= 0.12 predicted energy= -208.760562 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.991 0.004 > - a3=< -1.362 -0.068 9.865 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.991 c= 9.959 - alpha= 90.344 beta= 95.160 gamma= 90.916 - omega= 724.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62815430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087439242E+03 -0.64460E-03 0.10108E+00 - 20 -0.2087451522E+03 -0.11829E-04 0.43783E-04 - 30 -0.2087451777E+03 -0.33819E-06 0.55999E-06 - 40 -0.2087451785E+03 -0.91706E-08 0.18934E-07 - 50 -0.2087451785E+03 -0.76558E-09 0.32323E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:57:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087451785E+03 ( -0.99402E+01/ion) - total orbital energy: 0.2301756201E+02 ( 0.47953E+00/electron) - hartree energy : 0.4751525040E+02 ( 0.98990E+00/electron) - exc-corr energy : -0.5266142569E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.1996903011E+03 ( -0.95091E+01/ion) - - kinetic (planewave) : 0.1486931057E+03 ( 0.30978E+01/electron) - V_local (planewave) : -0.1483473526E+03 ( -0.30906E+01/electron) - V_nl (planewave) : -0.4254455180E+01 ( -0.88634E-01/electron) - V_Coul (planewave) : 0.9503050080E+02 ( 0.19798E+01/electron) - V_xc. (planewave) : -0.6810423666E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8452008793E+00 - - orbital energies: - 0.6632014E+00 ( 18.047eV) - 0.6062438E+00 ( 16.497eV) - 0.5928967E+00 ( 16.134eV) - 0.5715010E+00 ( 15.551eV) - 0.5705273E+00 ( 15.525eV) - 0.5416950E+00 ( 14.740eV) - 0.5343075E+00 ( 14.539eV) - 0.5198909E+00 ( 14.147eV) - 0.5100752E+00 ( 13.880eV) - 0.5041097E+00 ( 13.718eV) - 0.4747616E+00 ( 12.919eV) - 0.4698211E+00 ( 12.785eV) - 0.4672935E+00 ( 12.716eV) - 0.4449278E+00 ( 12.107eV) - 0.4346363E+00 ( 11.827eV) - 0.4203870E+00 ( 11.439eV) - 0.4184364E+00 ( 11.386eV) - 0.4076509E+00 ( 11.093eV) - 0.3840136E+00 ( 10.450eV) - 0.3765505E+00 ( 10.247eV) - 0.3513756E+00 ( 9.561eV) - 0.3491273E+00 ( 9.500eV) - 0.3298207E+00 ( 8.975eV) - 0.3208967E+00 ( 8.732eV) - 0.3024396E+00 ( 8.230eV) - 0.2980293E+00 ( 8.110eV) - 0.2948032E+00 ( 8.022eV) - 0.2648401E+00 ( 7.207eV) - 0.2629685E+00 ( 7.156eV) - 0.2209664E+00 ( 6.013eV) - 0.2159801E+00 ( 5.877eV) - 0.1875904E+00 ( 5.105eV) - 0.1837110E+00 ( 4.999eV) - 0.1622461E+00 ( 4.415eV) - 0.1504254E+00 ( 4.093eV) - 0.1046631E+00 ( 2.848eV) - -0.3559409E-01 ( -0.969eV) - -0.8433292E-01 ( -2.295eV) - -0.1222492E+00 ( -3.327eV) - -0.1320388E+00 ( -3.593eV) - -0.1620579E+00 ( -4.410eV) - -0.1746545E+00 ( -4.753eV) - -0.1813081E+00 ( -4.934eV) - -0.2196035E+00 ( -5.976eV) - -0.2606761E+00 ( -7.093eV) - -0.2999387E+00 ( -8.162eV) - -0.3167906E+00 ( -8.620eV) - -0.4147847E+00 ( -11.287eV) - - Total PSPW energy : -0.2087451785E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307675E+01 - main loop : 0.160171E+02 - epilogue : 0.359449E-01 - total : 0.191298E+02 - cputime/step: 0.154011E+00 ( 104 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.125392E+00 0.120570E-02 - dot products : 0.315473E+01 0.303340E-01 - geodesic : 0.320189E+01 0.307874E-01 - ffm_dgemm : 0.583180E+00 0.560750E-02 - fmf_dgemm : 0.226225E+01 0.217524E-01 - m_diagonalize : 0.548103E-01 0.527022E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368400E+00 0.354231E-02 - local pseudopotentials : 0.605106E-03 0.581833E-05 - non-local pseudopotentials : 0.385910E+01 0.371067E-01 - hartree potentials : 0.148079E-01 0.142384E-03 - ion-ion interaction : 0.147429E+01 0.141758E-01 - structure factors : 0.120648E+00 0.116008E-02 - phase factors : 0.662804E-04 0.637311E-06 - masking and packing : 0.515024E+00 0.495215E-02 - queue fft : 0.481843E+01 0.463311E-01 - queue fft (serial) : 0.262871E+01 0.252761E-01 - queue fft (message passing): 0.180552E+01 0.173608E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:57:45 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:57:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.877 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.971 - alpha= 90.350 beta= 95.155 gamma= 90.911 - omega= 724.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62793356 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:57:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087526441E+03 -0.30283E-04 0.44937E-02 - 20 -0.2087527024E+03 -0.57865E-06 0.21608E-05 - 30 -0.2087527036E+03 -0.17391E-07 0.27976E-07 - 40 -0.2087527037E+03 -0.99050E-09 0.84972E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087527037E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2295130961E+02 ( 0.47815E+00/electron) - hartree energy : 0.4768054276E+02 ( 0.99334E+00/electron) - exc-corr energy : -0.5265200062E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1994638193E+03 ( -0.94983E+01/ion) - - kinetic (planewave) : 0.1486655283E+03 ( 0.30972E+01/electron) - V_local (planewave) : -0.1487209528E+03 ( -0.30984E+01/electron) - V_nl (planewave) : -0.4262001975E+01 ( -0.88792E-01/electron) - V_Coul (planewave) : 0.9536108553E+02 ( 0.19867E+01/electron) - V_xc. (planewave) : -0.6809234939E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8456178115E+00 - - orbital energies: - 0.6639538E+00 ( 18.067eV) - 0.6049918E+00 ( 16.463eV) - 0.5918089E+00 ( 16.104eV) - 0.5708065E+00 ( 15.533eV) - 0.5690259E+00 ( 15.484eV) - 0.5415135E+00 ( 14.735eV) - 0.5330385E+00 ( 14.505eV) - 0.5191688E+00 ( 14.127eV) - 0.5094062E+00 ( 13.862eV) - 0.5039539E+00 ( 13.713eV) - 0.4742241E+00 ( 12.904eV) - 0.4687276E+00 ( 12.755eV) - 0.4670093E+00 ( 12.708eV) - 0.4439928E+00 ( 12.082eV) - 0.4346319E+00 ( 11.827eV) - 0.4200285E+00 ( 11.430eV) - 0.4181710E+00 ( 11.379eV) - 0.4067130E+00 ( 11.067eV) - 0.3837268E+00 ( 10.442eV) - 0.3764438E+00 ( 10.244eV) - 0.3500262E+00 ( 9.525eV) - 0.3486022E+00 ( 9.486eV) - 0.3293247E+00 ( 8.961eV) - 0.3202664E+00 ( 8.715eV) - 0.3009808E+00 ( 8.190eV) - 0.2971772E+00 ( 8.087eV) - 0.2939857E+00 ( 8.000eV) - 0.2640388E+00 ( 7.185eV) - 0.2623057E+00 ( 7.138eV) - 0.2209096E+00 ( 6.011eV) - 0.2154890E+00 ( 5.864eV) - 0.1862036E+00 ( 5.067eV) - 0.1837450E+00 ( 5.000eV) - 0.1609120E+00 ( 4.379eV) - 0.1494051E+00 ( 4.066eV) - 0.1029302E+00 ( 2.801eV) - -0.3503392E-01 ( -0.953eV) - -0.8505659E-01 ( -2.315eV) - -0.1234762E+00 ( -3.360eV) - -0.1325239E+00 ( -3.606eV) - -0.1629947E+00 ( -4.435eV) - -0.1748742E+00 ( -4.759eV) - -0.1821792E+00 ( -4.957eV) - -0.2194857E+00 ( -5.973eV) - -0.2614882E+00 ( -7.116eV) - -0.3011619E+00 ( -8.195eV) - -0.3177424E+00 ( -8.646eV) - -0.4159670E+00 ( -11.319eV) - - Total PSPW energy : -0.2087527037E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307014E+01 - main loop : 0.129260E+02 - epilogue : 0.394609E-01 - total : 0.160356E+02 - cputime/step: 0.150302E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104054E+00 0.120994E-02 - dot products : 0.253835E+01 0.295157E-01 - geodesic : 0.249103E+01 0.289655E-01 - ffm_dgemm : 0.469828E+00 0.546311E-02 - fmf_dgemm : 0.183151E+01 0.212966E-01 - m_diagonalize : 0.448246E-01 0.521216E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304337E+00 0.353881E-02 - local pseudopotentials : 0.787973E-03 0.916248E-05 - non-local pseudopotentials : 0.311871E+01 0.362640E-01 - hartree potentials : 0.120869E-01 0.140545E-03 - ion-ion interaction : 0.118000E+01 0.137209E-01 - structure factors : 0.984807E-01 0.114512E-02 - phase factors : 0.531673E-04 0.618225E-06 - masking and packing : 0.416340E+00 0.484116E-02 - queue fft : 0.393451E+01 0.457501E-01 - queue fft (serial) : 0.216162E+01 0.251351E-01 - queue fft (message passing): 0.146150E+01 0.169942E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.885 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.989 c= 9.979 - alpha= 90.353 beta= 95.152 gamma= 90.909 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62778525 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087581003E+03 -0.13809E-04 0.20112E-02 - 20 -0.2087581264E+03 -0.26277E-06 0.91910E-06 - 30 -0.2087581270E+03 -0.81165E-08 0.13741E-07 - 40 -0.2087581270E+03 -0.96799E-09 0.32734E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087581270E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2290821239E+02 ( 0.47725E+00/electron) - hartree energy : 0.4779303202E+02 ( 0.99569E+00/electron) - exc-corr energy : -0.5264581236E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.1993120481E+03 ( -0.94910E+01/ion) - - kinetic (planewave) : 0.1486495754E+03 ( 0.30969E+01/electron) - V_local (planewave) : -0.1489750153E+03 ( -0.31036E+01/electron) - V_nl (planewave) : -0.4267858630E+01 ( -0.88914E-01/electron) - V_Coul (planewave) : 0.9558606405E+02 ( 0.19914E+01/electron) - V_xc. (planewave) : -0.6808455316E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8458911684E+00 - - orbital energies: - 0.6644649E+00 ( 18.081eV) - 0.6042740E+00 ( 16.443eV) - 0.5910026E+00 ( 16.082eV) - 0.5702181E+00 ( 15.517eV) - 0.5682428E+00 ( 15.463eV) - 0.5413757E+00 ( 14.732eV) - 0.5322146E+00 ( 14.482eV) - 0.5189396E+00 ( 14.121eV) - 0.5090874E+00 ( 13.853eV) - 0.5039013E+00 ( 13.712eV) - 0.4738591E+00 ( 12.894eV) - 0.4678783E+00 ( 12.732eV) - 0.4668402E+00 ( 12.703eV) - 0.4431256E+00 ( 12.058eV) - 0.4347416E+00 ( 11.830eV) - 0.4193625E+00 ( 11.412eV) - 0.4177387E+00 ( 11.367eV) - 0.4062497E+00 ( 11.055eV) - 0.3835237E+00 ( 10.436eV) - 0.3763603E+00 ( 10.241eV) - 0.3493857E+00 ( 9.507eV) - 0.3479100E+00 ( 9.467eV) - 0.3289720E+00 ( 8.952eV) - 0.3200514E+00 ( 8.709eV) - 0.3003260E+00 ( 8.172eV) - 0.2966623E+00 ( 8.073eV) - 0.2933700E+00 ( 7.983eV) - 0.2634529E+00 ( 7.169eV) - 0.2618432E+00 ( 7.125eV) - 0.2208500E+00 ( 6.010eV) - 0.2151448E+00 ( 5.854eV) - 0.1853547E+00 ( 5.044eV) - 0.1838366E+00 ( 5.002eV) - 0.1600572E+00 ( 4.355eV) - 0.1487828E+00 ( 4.049eV) - 0.1017614E+00 ( 2.769eV) - -0.3475088E-01 ( -0.946eV) - -0.8550488E-01 ( -2.327eV) - -0.1242775E+00 ( -3.382eV) - -0.1328857E+00 ( -3.616eV) - -0.1636041E+00 ( -4.452eV) - -0.1750006E+00 ( -4.762eV) - -0.1826977E+00 ( -4.971eV) - -0.2194621E+00 ( -5.972eV) - -0.2619357E+00 ( -7.128eV) - -0.3018854E+00 ( -8.215eV) - -0.3183381E+00 ( -8.662eV) - -0.4167130E+00 ( -11.339eV) - - Total PSPW energy : -0.2087581270E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307700E+01 - main loop : 0.126090E+02 - epilogue : 0.405519E-01 - total : 0.157265E+02 - cputime/step: 0.151915E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101534E+00 0.122330E-02 - dot products : 0.241047E+01 0.290418E-01 - geodesic : 0.246440E+01 0.296916E-01 - ffm_dgemm : 0.459792E+00 0.553966E-02 - fmf_dgemm : 0.181553E+01 0.218739E-01 - m_diagonalize : 0.429361E-01 0.517302E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293904E+00 0.354101E-02 - local pseudopotentials : 0.619888E-03 0.746853E-05 - non-local pseudopotentials : 0.297114E+01 0.357968E-01 - hartree potentials : 0.111942E-01 0.134870E-03 - ion-ion interaction : 0.118074E+01 0.142258E-01 - structure factors : 0.936694E-01 0.112855E-02 - phase factors : 0.658035E-04 0.792814E-06 - masking and packing : 0.433198E+00 0.521925E-02 - queue fft : 0.388071E+01 0.467556E-01 - queue fft (serial) : 0.209840E+01 0.252819E-01 - queue fft (message passing): 0.148838E+01 0.179322E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.311 > - a2=< -0.036 10.989 0.003 > - a3=< -1.363 -0.070 9.893 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.987 - alpha= 90.357 beta= 95.148 gamma= 90.906 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62763602 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087538957E+03 -0.11683E-04 0.19929E-02 - 20 -0.2087539182E+03 -0.22709E-06 0.79665E-06 - 30 -0.2087539187E+03 -0.72583E-08 0.11162E-07 - 40 -0.2087539187E+03 -0.86342E-09 0.29638E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087539187E+03 ( -0.99407E+01/ion) - total orbital energy: 0.2286616083E+02 ( 0.47638E+00/electron) - hartree energy : 0.4789690095E+02 ( 0.99785E+00/electron) - exc-corr energy : -0.5263776074E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.1991596745E+03 ( -0.94838E+01/ion) - - kinetic (planewave) : 0.1486068842E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1492037492E+03 ( -0.31084E+01/electron) - V_nl (planewave) : -0.4256519517E+01 ( -0.88677E-01/electron) - V_Coul (planewave) : 0.9579380190E+02 ( 0.19957E+01/electron) - V_xc. (planewave) : -0.6807425660E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8461298684E+00 - - orbital energies: - 0.6649364E+00 ( 18.094eV) - 0.6033713E+00 ( 16.419eV) - 0.5903523E+00 ( 16.064eV) - 0.5697067E+00 ( 15.503eV) - 0.5672827E+00 ( 15.437eV) - 0.5412744E+00 ( 14.729eV) - 0.5314516E+00 ( 14.462eV) - 0.5186914E+00 ( 14.114eV) - 0.5087671E+00 ( 13.844eV) - 0.5038977E+00 ( 13.712eV) - 0.4734523E+00 ( 12.883eV) - 0.4672818E+00 ( 12.715eV) - 0.4666377E+00 ( 12.698eV) - 0.4425064E+00 ( 12.041eV) - 0.4347760E+00 ( 11.831eV) - 0.4191845E+00 ( 11.407eV) - 0.4175393E+00 ( 11.362eV) - 0.4058211E+00 ( 11.043eV) - 0.3833447E+00 ( 10.431eV) - 0.3762907E+00 ( 10.239eV) - 0.3490379E+00 ( 9.498eV) - 0.3470807E+00 ( 9.445eV) - 0.3286444E+00 ( 8.943eV) - 0.3198148E+00 ( 8.703eV) - 0.2997403E+00 ( 8.156eV) - 0.2961372E+00 ( 8.058eV) - 0.2926314E+00 ( 7.963eV) - 0.2629892E+00 ( 7.156eV) - 0.2614565E+00 ( 7.115eV) - 0.2208192E+00 ( 6.009eV) - 0.2148283E+00 ( 5.846eV) - 0.1845003E+00 ( 5.021eV) - 0.1839178E+00 ( 5.005eV) - 0.1591320E+00 ( 4.330eV) - 0.1481862E+00 ( 4.032eV) - 0.1006716E+00 ( 2.739eV) - -0.3448148E-01 ( -0.938eV) - -0.8606918E-01 ( -2.342eV) - -0.1251742E+00 ( -3.406eV) - -0.1332961E+00 ( -3.627eV) - -0.1642516E+00 ( -4.470eV) - -0.1752153E+00 ( -4.768eV) - -0.1833428E+00 ( -4.989eV) - -0.2194783E+00 ( -5.972eV) - -0.2625318E+00 ( -7.144eV) - -0.3027117E+00 ( -8.237eV) - -0.3189850E+00 ( -8.680eV) - -0.4175363E+00 ( -11.362eV) - - Total PSPW energy : -0.2087539187E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308394E+01 - main loop : 0.126323E+02 - epilogue : 0.372739E-01 - total : 0.157535E+02 - cputime/step: 0.152197E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.991583E-01 0.119468E-02 - dot products : 0.247869E+01 0.298637E-01 - geodesic : 0.241089E+01 0.290469E-01 - ffm_dgemm : 0.443272E+00 0.534063E-02 - fmf_dgemm : 0.177872E+01 0.214303E-01 - m_diagonalize : 0.416882E-01 0.502268E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293327E+00 0.353406E-02 - local pseudopotentials : 0.639200E-03 0.770121E-05 - non-local pseudopotentials : 0.310571E+01 0.374182E-01 - hartree potentials : 0.119333E-01 0.143775E-03 - ion-ion interaction : 0.117936E+01 0.142091E-01 - structure factors : 0.968354E-01 0.116669E-02 - phase factors : 0.569820E-04 0.686531E-06 - masking and packing : 0.389495E+00 0.469271E-02 - queue fft : 0.378852E+01 0.456449E-01 - queue fft (serial) : 0.208494E+01 0.251198E-01 - queue fft (message passing): 0.140523E+01 0.169304E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:33 2011 <<< -warning: line search wanted E= -208.760562 found E= -208.745178 Flipped sign to alpha=-0.03 - - -------- - Step 53 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00997356 5.24337584 3.02847823 - 2 Si 14.0000 4.22566207 5.59317191 7.17189197 - 3 Si 14.0000 1.20416018 9.64848495 4.34807255 - 4 Si 14.0000 4.03147545 1.18806280 5.85229765 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88559381 7.83759732 8.79466090 - 7 Mg 12.0000 4.35004182 2.99895043 1.40570931 - 8 O 8.0000 0.65660844 8.24701762 1.71648351 - 9 O 8.0000 4.57902719 2.58953014 8.48388670 - 10 O 8.0000 3.56804878 6.67811007 3.92053862 - 11 O 8.0000 1.66758685 4.15843768 6.27983158 - 12 O 8.0000 1.70572513 4.51563486 0.16586983 - 13 O 8.0000 3.52991050 6.32091289 10.03450037 - 14 O 8.0000 1.61487186 1.43425986 2.69182111 - 15 O 8.0000 3.62076377 9.40228789 7.50854909 - 16 O 8.0000 4.53437429 10.50650410 3.48826240 - 17 O 8.0000 0.70126134 0.33004366 6.71210781 - 18 O 8.0000 0.04462765 7.28435149 5.75160140 - 19 O 8.0000 5.19100798 3.55219626 4.44876880 - 20 H 1.0000 4.44445417 8.14709899 3.62715786 - 21 H 1.0000 0.79118146 2.68944876 6.57321235 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.885 > - a= 6.642 b= 10.989 c= 9.979 - alpha= 90.353 beta= 95.152 gamma= 90.909 - omega= 725.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.885 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.989 c= 9.979 - alpha= 90.353 beta= 95.152 gamma= 90.909 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62778525 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087581039E+03 -0.11686E-04 0.19943E-02 - 20 -0.2087581265E+03 -0.22584E-06 0.80240E-06 - 30 -0.2087581270E+03 -0.68029E-08 0.10782E-07 - 40 -0.2087581270E+03 -0.81702E-09 0.27956E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:58:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087581270E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2290822830E+02 ( 0.47725E+00/electron) - hartree energy : 0.4779304840E+02 ( 0.99569E+00/electron) - exc-corr energy : -0.5264581423E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.1993120481E+03 ( -0.94910E+01/ion) - - kinetic (planewave) : 0.1486495896E+03 ( 0.30969E+01/electron) - V_local (planewave) : -0.1489750419E+03 ( -0.31036E+01/electron) - V_nl (planewave) : -0.4267860770E+01 ( -0.88914E-01/electron) - V_Coul (planewave) : 0.9558609680E+02 ( 0.19914E+01/electron) - V_xc. (planewave) : -0.6808455549E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8458910761E+00 - - orbital energies: - 0.6644644E+00 ( 18.081eV) - 0.6042747E+00 ( 16.443eV) - 0.5910021E+00 ( 16.082eV) - 0.5702176E+00 ( 15.517eV) - 0.5682428E+00 ( 15.463eV) - 0.5413758E+00 ( 14.732eV) - 0.5322148E+00 ( 14.482eV) - 0.5189398E+00 ( 14.121eV) - 0.5090875E+00 ( 13.853eV) - 0.5039017E+00 ( 13.712eV) - 0.4738590E+00 ( 12.894eV) - 0.4678790E+00 ( 12.732eV) - 0.4668406E+00 ( 12.703eV) - 0.4431254E+00 ( 12.058eV) - 0.4347415E+00 ( 11.830eV) - 0.4193623E+00 ( 11.412eV) - 0.4177387E+00 ( 11.367eV) - 0.4062497E+00 ( 11.055eV) - 0.3835237E+00 ( 10.436eV) - 0.3763605E+00 ( 10.241eV) - 0.3493858E+00 ( 9.507eV) - 0.3479100E+00 ( 9.467eV) - 0.3289722E+00 ( 8.952eV) - 0.3200512E+00 ( 8.709eV) - 0.3003263E+00 ( 8.172eV) - 0.2966624E+00 ( 8.073eV) - 0.2933705E+00 ( 7.983eV) - 0.2634530E+00 ( 7.169eV) - 0.2618438E+00 ( 7.125eV) - 0.2208500E+00 ( 6.010eV) - 0.2151453E+00 ( 5.854eV) - 0.1853552E+00 ( 5.044eV) - 0.1838371E+00 ( 5.003eV) - 0.1600577E+00 ( 4.355eV) - 0.1487834E+00 ( 4.049eV) - 0.1017619E+00 ( 2.769eV) - -0.3475134E-01 ( -0.946eV) - -0.8550480E-01 ( -2.327eV) - -0.1242774E+00 ( -3.382eV) - -0.1328860E+00 ( -3.616eV) - -0.1636043E+00 ( -4.452eV) - -0.1749999E+00 ( -4.762eV) - -0.1826970E+00 ( -4.971eV) - -0.2194623E+00 ( -5.972eV) - -0.2619350E+00 ( -7.128eV) - -0.3018850E+00 ( -8.215eV) - -0.3183378E+00 ( -8.662eV) - -0.4167124E+00 ( -11.339eV) - - Total PSPW energy : -0.2087581270E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00718 -0.00198 -0.01493 ) - 2 Si ( 0.00718 0.00198 0.01493 ) - 3 Si ( -0.00155 -0.01302 -0.06774 ) - 4 Si ( 0.00155 0.01302 0.06774 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00488 -0.00895 0.03500 ) - 7 Mg ( -0.00488 0.00895 -0.03500 ) - 8 O ( 0.00601 0.01224 0.01625 ) - 9 O ( -0.00601 -0.01224 -0.01625 ) - 10 O ( 0.00374 0.02031 0.01770 ) - 11 O ( -0.00374 -0.02031 -0.01770 ) - 12 O ( -0.02884 0.01202 0.03845 ) - 13 O ( 0.02884 -0.01202 -0.03845 ) - 14 O ( 0.01957 -0.02197 -0.02381 ) - 15 O ( -0.01957 0.02197 0.02381 ) - 16 O ( 0.02560 -0.03348 -0.02247 ) - 17 O ( -0.02560 0.03348 0.02247 ) - 18 O ( -0.03690 -0.02882 -0.00755 ) - 19 O ( 0.03690 0.02882 0.00755 ) - 20 H ( 0.01980 0.01055 -0.04097 ) - 21 H ( -0.01980 -0.01055 0.04097 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.190566E+00 - |F|/nion = 0.907458E-02 - max|Fatom|= 0.690009E-01 ( 3.548eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01929 0.03720 -0.03042 ) - ( 0.04980 -0.02378 -0.05966 ) - ( -0.02488 -0.05179 0.10526 ) - =================================================== - |S| = 0.15384E+00 - pressure = 0.207E-01 au - = 0.610E+01 Mbar - = 0.610E+03 GPa - = 0.602E+07 atm - - - dE/da = -0.02106 - dE/db = -0.02392 - dE/dc = 0.10884 - dE/dalpha = 0.58998 - dE/dbeta = 0.15921 - dE/dgamma = -0.32777 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307852E+01 - main loop : 0.171398E+02 - epilogue : 0.400400E-01 - total : 0.202584E+02 - cputime/step: 0.209023E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.126448E+00 0.154204E-02 - dot products : 0.261448E+01 0.318839E-01 - geodesic : 0.243114E+01 0.296481E-01 - ffm_dgemm : 0.453369E+00 0.552889E-02 - fmf_dgemm : 0.180310E+01 0.219890E-01 - m_diagonalize : 0.425575E-01 0.518994E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290579E+00 0.354364E-02 - local pseudopotentials : 0.518608E-02 0.632449E-04 - non-local pseudopotentials : 0.332340E+01 0.405293E-01 - hartree potentials : 0.114129E-01 0.139181E-03 - ion-ion interaction : 0.212231E+01 0.258818E-01 - structure factors : 0.112431E+00 0.137111E-02 - phase factors : 0.560284E-04 0.683273E-06 - masking and packing : 0.426126E+00 0.519666E-02 - queue fft : 0.380033E+01 0.463454E-01 - queue fft (serial) : 0.206750E+01 0.252134E-01 - queue fft (message passing): 0.144143E+01 0.175784E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:58:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 53 -208.75812698 -1.7D-03 0.66665 0.21852 0.00057 0.00409 4093.1 - ok - - Forcing step in negative mode 1 eval=-2.5D+02 grad=-1.5D-01 step= 9.0D-03 - Restricting overall step due to large component. alpha= 0.44 - Restricting overall step due to uphill motion. alpha= 0.40 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:58:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99891897995416 48.00000000000000 1.0810200458379882E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.086 0.314 > - a2=< -0.038 10.995 0.007 > - a3=< -1.360 -0.065 9.773 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.571 0.005 > - b3=< -0.030 0.000 0.639 > - lattice: a= 6.644 b= 10.995 c= 9.867 - alpha= 90.317 beta= 95.207 gamma= 90.935 - omega= 717.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62974135 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:58:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086863117E+03 -0.19067E-02 0.30882E+00 - - 10 steepest descent iterations performed - 20 -0.2086901363E+03 -0.28560E-04 0.14769E-03 - 30 -0.2086902011E+03 -0.68453E-06 0.15578E-05 - 40 -0.2086902029E+03 -0.20317E-07 0.64720E-07 - 50 -0.2086902030E+03 -0.59678E-09 0.12193E-08 - 60 -0.2086902030E+03 -0.22413E-09 0.22729E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2086902030E+03 ( -0.99376E+01/ion) - total orbital energy: 0.2356944427E+02 ( 0.49103E+00/electron) - hartree energy : 0.4633695380E+02 ( 0.96535E+00/electron) - exc-corr energy : -0.5273340236E+02 ( -0.10986E+01/electron) - ion-ion energy : -0.2013830911E+03 ( -0.95897E+01/ion) - - kinetic (planewave) : 0.1489581290E+03 ( 0.31033E+01/electron) - V_local (planewave) : -0.1456592585E+03 ( -0.30346E+01/electron) - V_nl (planewave) : -0.4209533786E+01 ( -0.87699E-01/electron) - V_Coul (planewave) : 0.9267390761E+02 ( 0.19307E+01/electron) - V_xc. (planewave) : -0.6819380005E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8417713458E+00 - - orbital energies: - 0.6640071E+00 ( 18.069eV) - 0.6153613E+00 ( 16.745eV) - 0.6022555E+00 ( 16.388eV) - 0.5806100E+00 ( 15.799eV) - 0.5757117E+00 ( 15.666eV) - 0.5456330E+00 ( 14.848eV) - 0.5433246E+00 ( 14.785eV) - 0.5227459E+00 ( 14.225eV) - 0.5174319E+00 ( 14.080eV) - 0.5088807E+00 ( 13.847eV) - 0.4805089E+00 ( 13.075eV) - 0.4779085E+00 ( 13.005eV) - 0.4715428E+00 ( 12.831eV) - 0.4524469E+00 ( 12.312eV) - 0.4361791E+00 ( 11.869eV) - 0.4237945E+00 ( 11.532eV) - 0.4228106E+00 ( 11.505eV) - 0.4122247E+00 ( 11.217eV) - 0.3853180E+00 ( 10.485eV) - 0.3770463E+00 ( 10.260eV) - 0.3623787E+00 ( 9.861eV) - 0.3533121E+00 ( 9.614eV) - 0.3369889E+00 ( 9.170eV) - 0.3249534E+00 ( 8.843eV) - 0.3172259E+00 ( 8.632eV) - 0.3034442E+00 ( 8.257eV) - 0.2962023E+00 ( 8.060eV) - 0.2680628E+00 ( 7.294eV) - 0.2674653E+00 ( 7.278eV) - 0.2217931E+00 ( 6.035eV) - 0.2208660E+00 ( 6.010eV) - 0.1981439E+00 ( 5.392eV) - 0.1861000E+00 ( 5.064eV) - 0.1731421E+00 ( 4.711eV) - 0.1585558E+00 ( 4.315eV) - 0.1185789E+00 ( 3.227eV) - -0.3665184E-01 ( -0.997eV) - -0.8046149E-01 ( -2.189eV) - -0.1131782E+00 ( -3.080eV) - -0.1282035E+00 ( -3.489eV) - -0.1541462E+00 ( -4.195eV) - -0.1700132E+00 ( -4.626eV) - -0.1747952E+00 ( -4.756eV) - -0.2189849E+00 ( -5.959eV) - -0.2546205E+00 ( -6.929eV) - -0.2921735E+00 ( -7.951eV) - -0.3094173E+00 ( -8.420eV) - -0.4055873E+00 ( -11.037eV) - - Total PSPW energy : -0.2086902030E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309682E+01 - main loop : 0.185949E+02 - epilogue : 0.361328E-01 - total : 0.217278E+02 - cputime/step: 0.146416E+00 ( 127 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.152551E+00 0.120119E-02 - dot products : 0.357174E+01 0.281239E-01 - geodesic : 0.314819E+01 0.247889E-01 - ffm_dgemm : 0.763681E+00 0.601324E-02 - fmf_dgemm : 0.253191E+01 0.199363E-01 - m_diagonalize : 0.594070E-01 0.467772E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.449540E+00 0.353968E-02 - local pseudopotentials : 0.591040E-03 0.465386E-05 - non-local pseudopotentials : 0.455395E+01 0.358579E-01 - hartree potentials : 0.160022E-01 0.126001E-03 - ion-ion interaction : 0.176981E+01 0.139355E-01 - structure factors : 0.143043E+00 0.112632E-02 - phase factors : 0.641346E-04 0.504997E-06 - masking and packing : 0.613534E+00 0.483098E-02 - queue fft : 0.587347E+01 0.462478E-01 - queue fft (serial) : 0.319758E+01 0.251778E-01 - queue fft (message passing): 0.221506E+01 0.174414E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:15 2011 <<< - Line search: - step= 0.40 grad=-1.4D-01 hess= 8.0D-01 energy= -208.690203 mode=bracket - new step= 0.09 predicted energy= -208.764698 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.991 0.004 > - a3=< -1.362 -0.068 9.860 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.991 c= 9.953 - alpha= 90.345 beta= 95.164 gamma= 90.915 - omega= 723.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62824833 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087427974E+03 -0.12242E-02 0.18287E+00 - - 10 steepest descent iterations performed - 20 -0.2087451843E+03 -0.16415E-04 0.87881E-04 - 30 -0.2087452244E+03 -0.43212E-06 0.10047E-05 - 40 -0.2087452256E+03 -0.12169E-07 0.37351E-07 - 50 -0.2087452257E+03 -0.66359E-09 0.56790E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087452257E+03 ( -0.99402E+01/ion) - total orbital energy: 0.2305834883E+02 ( 0.48038E+00/electron) - hartree energy : 0.4744696481E+02 ( 0.98848E+00/electron) - exc-corr energy : -0.5266613650E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.1998004854E+03 ( -0.95143E+01/ion) - - kinetic (planewave) : 0.1487134587E+03 ( 0.30982E+01/electron) - V_local (planewave) : -0.1481832117E+03 ( -0.30872E+01/electron) - V_nl (planewave) : -0.4255815667E+01 ( -0.88663E-01/electron) - V_Coul (planewave) : 0.9489392962E+02 ( 0.19770E+01/electron) - V_xc. (planewave) : -0.6811001216E+02 ( -0.14190E+01/electron) - Virial Coefficient : -0.8449478007E+00 - - orbital energies: - 0.6643453E+00 ( 18.078eV) - 0.6065529E+00 ( 16.505eV) - 0.5934419E+00 ( 16.149eV) - 0.5713672E+00 ( 15.548eV) - 0.5710240E+00 ( 15.538eV) - 0.5417395E+00 ( 14.742eV) - 0.5348664E+00 ( 14.555eV) - 0.5199466E+00 ( 14.149eV) - 0.5104590E+00 ( 13.890eV) - 0.5051475E+00 ( 13.746eV) - 0.4753121E+00 ( 12.934eV) - 0.4702411E+00 ( 12.796eV) - 0.4678634E+00 ( 12.731eV) - 0.4455166E+00 ( 12.123eV) - 0.4350326E+00 ( 11.838eV) - 0.4204740E+00 ( 11.442eV) - 0.4186010E+00 ( 11.391eV) - 0.4077488E+00 ( 11.095eV) - 0.3838890E+00 ( 10.446eV) - 0.3767134E+00 ( 10.251eV) - 0.3517999E+00 ( 9.573eV) - 0.3494640E+00 ( 9.509eV) - 0.3306749E+00 ( 8.998eV) - 0.3212546E+00 ( 8.742eV) - 0.3033981E+00 ( 8.256eV) - 0.2983867E+00 ( 8.120eV) - 0.2949772E+00 ( 8.027eV) - 0.2646928E+00 ( 7.203eV) - 0.2632215E+00 ( 7.163eV) - 0.2208004E+00 ( 6.008eV) - 0.2166895E+00 ( 5.896eV) - 0.1883779E+00 ( 5.126eV) - 0.1839421E+00 ( 5.005eV) - 0.1634131E+00 ( 4.447eV) - 0.1509955E+00 ( 4.109eV) - 0.1056103E+00 ( 2.874eV) - -0.3523783E-01 ( -0.959eV) - -0.8431211E-01 ( -2.294eV) - -0.1217587E+00 ( -3.313eV) - -0.1318816E+00 ( -3.589eV) - -0.1615735E+00 ( -4.397eV) - -0.1739706E+00 ( -4.734eV) - -0.1807214E+00 ( -4.918eV) - -0.2194283E+00 ( -5.971eV) - -0.2601618E+00 ( -7.079eV) - -0.2993741E+00 ( -8.146eV) - -0.3162954E+00 ( -8.607eV) - -0.4140911E+00 ( -11.268eV) - - Total PSPW energy : -0.2087452257E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308180E+01 - main loop : 0.172889E+02 - epilogue : 0.404460E-01 - total : 0.204111E+02 - cputime/step: 0.147768E+00 ( 117 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.140619E+00 0.120187E-02 - dot products : 0.336550E+01 0.287649E-01 - geodesic : 0.301696E+01 0.257860E-01 - ffm_dgemm : 0.733560E+00 0.626974E-02 - fmf_dgemm : 0.241572E+01 0.206472E-01 - m_diagonalize : 0.554230E-01 0.473701E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.414331E+00 0.354129E-02 - local pseudopotentials : 0.638008E-03 0.545306E-05 - non-local pseudopotentials : 0.431152E+01 0.368506E-01 - hartree potentials : 0.149312E-01 0.127617E-03 - ion-ion interaction : 0.147485E+01 0.126056E-01 - structure factors : 0.124942E+00 0.106788E-02 - phase factors : 0.569820E-04 0.487026E-06 - masking and packing : 0.575220E+00 0.491641E-02 - queue fft : 0.543953E+01 0.464917E-01 - queue fft (serial) : 0.295935E+01 0.252936E-01 - queue fft (message passing): 0.205153E+01 0.175344E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:35 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.990 0.004 > - a3=< -1.362 -0.069 9.879 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.973 - alpha= 90.351 beta= 95.155 gamma= 90.910 - omega= 724.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62790186 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087517551E+03 -0.63964E-04 0.91818E-02 - 20 -0.2087518791E+03 -0.12339E-05 0.46625E-05 - 30 -0.2087518818E+03 -0.37757E-07 0.57022E-07 - 40 -0.2087518818E+03 -0.95145E-09 0.20855E-08 - 50 -0.2087518819E+03 -0.78550E-09 0.30403E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 09:59:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087518819E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2294558811E+02 ( 0.47803E+00/electron) - hartree energy : 0.4770241252E+02 ( 0.99380E+00/electron) - exc-corr energy : -0.5265027965E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1994348751E+03 ( -0.94969E+01/ion) - - kinetic (planewave) : 0.1486563192E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1487658272E+03 ( -0.30993E+01/electron) - V_nl (planewave) : -0.4259631698E+01 ( -0.88742E-01/electron) - V_Coul (planewave) : 0.9540482503E+02 ( 0.19876E+01/electron) - V_xc. (planewave) : -0.6809009727E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8456467359E+00 - - orbital energies: - 0.6644107E+00 ( 18.080eV) - 0.6047371E+00 ( 16.456eV) - 0.5916770E+00 ( 16.100eV) - 0.5705859E+00 ( 15.527eV) - 0.5687953E+00 ( 15.478eV) - 0.5414577E+00 ( 14.734eV) - 0.5328844E+00 ( 14.501eV) - 0.5190752E+00 ( 14.125eV) - 0.5093874E+00 ( 13.861eV) - 0.5042005E+00 ( 13.720eV) - 0.4742259E+00 ( 12.904eV) - 0.4686172E+00 ( 12.752eV) - 0.4670844E+00 ( 12.710eV) - 0.4439037E+00 ( 12.079eV) - 0.4347214E+00 ( 11.829eV) - 0.4199751E+00 ( 11.428eV) - 0.4181279E+00 ( 11.378eV) - 0.4065769E+00 ( 11.064eV) - 0.3836018E+00 ( 10.438eV) - 0.3764707E+00 ( 10.244eV) - 0.3498678E+00 ( 9.520eV) - 0.3484913E+00 ( 9.483eV) - 0.3294058E+00 ( 8.964eV) - 0.3202731E+00 ( 8.715eV) - 0.3008841E+00 ( 8.188eV) - 0.2970755E+00 ( 8.084eV) - 0.2938662E+00 ( 7.997eV) - 0.2638286E+00 ( 7.179eV) - 0.2622235E+00 ( 7.136eV) - 0.2208622E+00 ( 6.010eV) - 0.2155493E+00 ( 5.865eV) - 0.1860830E+00 ( 5.064eV) - 0.1838175E+00 ( 5.002eV) - 0.1608533E+00 ( 4.377eV) - 0.1493052E+00 ( 4.063eV) - 0.1027579E+00 ( 2.796eV) - -0.3483415E-01 ( -0.948eV) - -0.8525142E-01 ( -2.320eV) - -0.1236860E+00 ( -3.366eV) - -0.1326348E+00 ( -3.609eV) - -0.1631172E+00 ( -4.439eV) - -0.1747873E+00 ( -4.756eV) - -0.1822658E+00 ( -4.960eV) - -0.2194429E+00 ( -5.971eV) - -0.2615687E+00 ( -7.118eV) - -0.3013149E+00 ( -8.199eV) - -0.3178653E+00 ( -8.650eV) - -0.4160980E+00 ( -11.323eV) - - Total PSPW energy : -0.2087518819E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307654E+01 - main loop : 0.143850E+02 - epilogue : 0.366251E-01 - total : 0.174982E+02 - cputime/step: 0.151422E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117052E+00 0.123212E-02 - dot products : 0.271766E+01 0.286069E-01 - geodesic : 0.277168E+01 0.291756E-01 - ffm_dgemm : 0.528106E+00 0.555901E-02 - fmf_dgemm : 0.204532E+01 0.215296E-01 - m_diagonalize : 0.485933E-01 0.511508E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336641E+00 0.354359E-02 - local pseudopotentials : 0.596046E-03 0.627417E-05 - non-local pseudopotentials : 0.333923E+01 0.351498E-01 - hartree potentials : 0.127780E-01 0.134506E-03 - ion-ion interaction : 0.147405E+01 0.155163E-01 - structure factors : 0.113234E+00 0.119194E-02 - phase factors : 0.581741E-04 0.612359E-06 - masking and packing : 0.494382E+00 0.520402E-02 - queue fft : 0.442963E+01 0.466277E-01 - queue fft (serial) : 0.239803E+01 0.252424E-01 - queue fft (message passing): 0.168819E+01 0.177705E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 09:59:53 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 09:59:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.363 -0.069 9.892 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.985 - alpha= 90.356 beta= 95.148 gamma= 90.907 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62766808 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 09:59:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087547080E+03 -0.28816E-04 0.41025E-02 - 20 -0.2087547635E+03 -0.56112E-06 0.20272E-05 - 30 -0.2087547647E+03 -0.17588E-07 0.27636E-07 - 40 -0.2087547648E+03 -0.89835E-09 0.88460E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087547648E+03 ( -0.99407E+01/ion) - total orbital energy: 0.2287176286E+02 ( 0.47650E+00/electron) - hartree energy : 0.4787481031E+02 ( 0.99739E+00/electron) - exc-corr energy : -0.5263950780E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.1991887549E+03 ( -0.94852E+01/ion) - - kinetic (planewave) : 0.1486161009E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1491583399E+03 ( -0.31075E+01/electron) - V_nl (planewave) : -0.4259073379E+01 ( -0.88731E-01/electron) - V_Coul (planewave) : 0.9574962061E+02 ( 0.19948E+01/electron) - V_xc. (planewave) : -0.6807654539E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8461017163E+00 - - orbital energies: - 0.6644791E+00 ( 18.082eV) - 0.6036225E+00 ( 16.426eV) - 0.5904754E+00 ( 16.068eV) - 0.5699305E+00 ( 15.509eV) - 0.5675043E+00 ( 15.443eV) - 0.5413317E+00 ( 14.731eV) - 0.5316002E+00 ( 14.466eV) - 0.5187837E+00 ( 14.117eV) - 0.5087877E+00 ( 13.845eV) - 0.5036389E+00 ( 13.705eV) - 0.4734580E+00 ( 12.884eV) - 0.4673870E+00 ( 12.718eV) - 0.4665594E+00 ( 12.696eV) - 0.4426006E+00 ( 12.044eV) - 0.4346895E+00 ( 11.829eV) - 0.4192368E+00 ( 11.408eV) - 0.4175736E+00 ( 11.363eV) - 0.4059545E+00 ( 11.047eV) - 0.3834678E+00 ( 10.435eV) - 0.3762707E+00 ( 10.239eV) - 0.3490813E+00 ( 9.499eV) - 0.3473033E+00 ( 9.451eV) - 0.3285621E+00 ( 8.941eV) - 0.3198114E+00 ( 8.703eV) - 0.2997969E+00 ( 8.158eV) - 0.2962464E+00 ( 8.061eV) - 0.2927851E+00 ( 7.967eV) - 0.2632003E+00 ( 7.162eV) - 0.2615395E+00 ( 7.117eV) - 0.2208673E+00 ( 6.010eV) - 0.2147641E+00 ( 5.844eV) - 0.1846225E+00 ( 5.024eV) - 0.1838339E+00 ( 5.002eV) - 0.1591973E+00 ( 4.332eV) - 0.1482835E+00 ( 4.035eV) - 0.1008329E+00 ( 2.744eV) - -0.3468288E-01 ( -0.944eV) - -0.8587321E-01 ( -2.337eV) - -0.1249663E+00 ( -3.401eV) - -0.1331830E+00 ( -3.624eV) - -0.1641307E+00 ( -4.466eV) - -0.1753061E+00 ( -4.770eV) - -0.1832561E+00 ( -4.987eV) - -0.2195173E+00 ( -5.973eV) - -0.2624473E+00 ( -7.142eV) - -0.3025573E+00 ( -8.233eV) - -0.3188702E+00 ( -8.677eV) - -0.4174079E+00 ( -11.358eV) - - Total PSPW energy : -0.2087547648E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306886E+01 - main loop : 0.127686E+02 - epilogue : 0.405381E-01 - total : 0.158780E+02 - cputime/step: 0.150219E+00 ( 85 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.103129E+00 0.121328E-02 - dot products : 0.240956E+01 0.283478E-01 - geodesic : 0.234374E+01 0.275734E-01 - ffm_dgemm : 0.474083E+00 0.557745E-02 - fmf_dgemm : 0.188444E+01 0.221699E-01 - m_diagonalize : 0.438449E-01 0.515823E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300685E+00 0.353747E-02 - local pseudopotentials : 0.595093E-03 0.700109E-05 - non-local pseudopotentials : 0.310359E+01 0.365129E-01 - hartree potentials : 0.120096E-01 0.141290E-03 - ion-ion interaction : 0.117926E+01 0.138736E-01 - structure factors : 0.973039E-01 0.114475E-02 - phase factors : 0.653267E-04 0.768549E-06 - masking and packing : 0.422884E+00 0.497510E-02 - queue fft : 0.393359E+01 0.462776E-01 - queue fft (serial) : 0.214310E+01 0.252130E-01 - queue fft (message passing): 0.148600E+01 0.174824E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:08 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987197573931 48.00000000000000 1.2802426068958539E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.990 0.004 > - a3=< -1.362 -0.069 9.879 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.973 - alpha= 90.351 beta= 95.155 gamma= 90.910 - omega= 724.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62790186 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087523385E+03 -0.22405E-04 0.37450E-02 - 20 -0.2087523824E+03 -0.45023E-06 0.16599E-05 - 30 -0.2087523834E+03 -0.13827E-07 0.21329E-07 - 40 -0.2087523834E+03 -0.72859E-09 0.68130E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087523834E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2294631473E+02 ( 0.47805E+00/electron) - hartree energy : 0.4771407354E+02 ( 0.99404E+00/electron) - exc-corr energy : -0.5265028292E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1994244750E+03 ( -0.94964E+01/ion) - - kinetic (planewave) : 0.1486560497E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1487880790E+03 ( -0.30998E+01/electron) - V_nl (planewave) : -0.4259669780E+01 ( -0.88743E-01/electron) - V_Coul (planewave) : 0.9542814709E+02 ( 0.19881E+01/electron) - V_xc. (planewave) : -0.6809013333E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8456415681E+00 - - orbital energies: - 0.6642262E+00 ( 18.075eV) - 0.6047390E+00 ( 16.456eV) - 0.5915787E+00 ( 16.098eV) - 0.5704671E+00 ( 15.523eV) - 0.5686666E+00 ( 15.474eV) - 0.5414702E+00 ( 14.734eV) - 0.5328916E+00 ( 14.501eV) - 0.5191395E+00 ( 14.127eV) - 0.5093941E+00 ( 13.861eV) - 0.5041433E+00 ( 13.719eV) - 0.4741750E+00 ( 12.903eV) - 0.4687601E+00 ( 12.756eV) - 0.4672121E+00 ( 12.714eV) - 0.4438557E+00 ( 12.078eV) - 0.4346486E+00 ( 11.827eV) - 0.4200892E+00 ( 11.431eV) - 0.4181220E+00 ( 11.378eV) - 0.4065705E+00 ( 11.063eV) - 0.3836059E+00 ( 10.439eV) - 0.3765330E+00 ( 10.246eV) - 0.3498883E+00 ( 9.521eV) - 0.3486313E+00 ( 9.487eV) - 0.3294088E+00 ( 8.964eV) - 0.3202230E+00 ( 8.714eV) - 0.3009133E+00 ( 8.188eV) - 0.2970370E+00 ( 8.083eV) - 0.2939504E+00 ( 7.999eV) - 0.2639283E+00 ( 7.182eV) - 0.2621778E+00 ( 7.134eV) - 0.2210541E+00 ( 6.015eV) - 0.2154465E+00 ( 5.863eV) - 0.1861871E+00 ( 5.066eV) - 0.1839432E+00 ( 5.005eV) - 0.1607365E+00 ( 4.374eV) - 0.1493334E+00 ( 4.064eV) - 0.1027812E+00 ( 2.797eV) - -0.3503890E-01 ( -0.953eV) - -0.8522672E-01 ( -2.319eV) - -0.1236850E+00 ( -3.366eV) - -0.1328469E+00 ( -3.615eV) - -0.1631616E+00 ( -4.440eV) - -0.1745838E+00 ( -4.751eV) - -0.1820991E+00 ( -4.955eV) - -0.2195855E+00 ( -5.975eV) - -0.2613662E+00 ( -7.112eV) - -0.3011839E+00 ( -8.196eV) - -0.3179055E+00 ( -8.651eV) - -0.4160880E+00 ( -11.322eV) - - Total PSPW energy : -0.2087523834E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308940E+01 - main loop : 0.128520E+02 - epilogue : 0.401731E-01 - total : 0.159816E+02 - cputime/step: 0.147724E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.104350E+00 0.119943E-02 - dot products : 0.247311E+01 0.284265E-01 - geodesic : 0.231457E+01 0.266043E-01 - ffm_dgemm : 0.469226E+00 0.539340E-02 - fmf_dgemm : 0.183942E+01 0.211428E-01 - m_diagonalize : 0.445356E-01 0.511904E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307659E+00 0.353631E-02 - local pseudopotentials : 0.617981E-03 0.710323E-05 - non-local pseudopotentials : 0.317454E+01 0.364890E-01 - hartree potentials : 0.123947E-01 0.142467E-03 - ion-ion interaction : 0.117952E+01 0.135577E-01 - structure factors : 0.993984E-01 0.114251E-02 - phase factors : 0.538826E-04 0.619340E-06 - masking and packing : 0.415402E+00 0.477474E-02 - queue fft : 0.396855E+01 0.456155E-01 - queue fft (serial) : 0.218423E+01 0.251061E-01 - queue fft (message passing): 0.146764E+01 0.168695E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:24 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:24 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.990 0.004 > - a3=< -1.362 -0.069 9.879 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.973 - alpha= 90.351 beta= 95.155 gamma= 90.910 - omega= 724.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62790186 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087533160E+03 -0.11994E-05 0.20726E-03 - 20 -0.2087533183E+03 -0.24592E-07 0.74949E-07 - 30 -0.2087533184E+03 -0.75386E-09 0.15721E-08 - 40 -0.2087533184E+03 -0.63966E-09 0.30697E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087533184E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2294767891E+02 ( 0.47808E+00/electron) - hartree energy : 0.4773741806E+02 ( 0.99453E+00/electron) - exc-corr energy : -0.5265028991E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.1994034942E+03 ( -0.94954E+01/ion) - - kinetic (planewave) : 0.1486554914E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1488327934E+03 ( -0.31007E+01/electron) - V_nl (planewave) : -0.4259650416E+01 ( -0.88743E-01/electron) - V_Coul (planewave) : 0.9547483612E+02 ( 0.19891E+01/electron) - V_xc. (planewave) : -0.6809020483E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8456318116E+00 - - orbital energies: - 0.6638580E+00 ( 18.065eV) - 0.6047407E+00 ( 16.456eV) - 0.5913826E+00 ( 16.092eV) - 0.5702299E+00 ( 15.517eV) - 0.5684134E+00 ( 15.467eV) - 0.5414919E+00 ( 14.735eV) - 0.5329075E+00 ( 14.501eV) - 0.5192675E+00 ( 14.130eV) - 0.5094064E+00 ( 13.862eV) - 0.5040279E+00 ( 13.715eV) - 0.4740829E+00 ( 12.901eV) - 0.4690351E+00 ( 12.763eV) - 0.4674675E+00 ( 12.721eV) - 0.4437595E+00 ( 12.075eV) - 0.4345033E+00 ( 11.824eV) - 0.4203160E+00 ( 11.437eV) - 0.4181092E+00 ( 11.377eV) - 0.4065575E+00 ( 11.063eV) - 0.3836178E+00 ( 10.439eV) - 0.3766546E+00 ( 10.249eV) - 0.3499279E+00 ( 9.522eV) - 0.3489106E+00 ( 9.494eV) - 0.3294137E+00 ( 8.964eV) - 0.3201210E+00 ( 8.711eV) - 0.3009748E+00 ( 8.190eV) - 0.2969577E+00 ( 8.081eV) - 0.2941145E+00 ( 8.003eV) - 0.2641278E+00 ( 7.187eV) - 0.2620861E+00 ( 7.132eV) - 0.2214371E+00 ( 6.026eV) - 0.2152384E+00 ( 5.857eV) - 0.1863953E+00 ( 5.072eV) - 0.1841914E+00 ( 5.012eV) - 0.1605006E+00 ( 4.367eV) - 0.1493866E+00 ( 4.065eV) - 0.1028253E+00 ( 2.798eV) - -0.3544784E-01 ( -0.965eV) - -0.8517632E-01 ( -2.318eV) - -0.1236837E+00 ( -3.366eV) - -0.1332735E+00 ( -3.627eV) - -0.1632488E+00 ( -4.442eV) - -0.1741784E+00 ( -4.740eV) - -0.1817710E+00 ( -4.946eV) - -0.2198724E+00 ( -5.983eV) - -0.2609628E+00 ( -7.101eV) - -0.3009223E+00 ( -8.189eV) - -0.3179903E+00 ( -8.653eV) - -0.4160713E+00 ( -11.322eV) - - Total PSPW energy : -0.2087533184E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223057E+00 - main loop : 0.111449E+02 - epilogue : 0.357971E-01 - total : 0.114038E+02 - cputime/step: 0.152670E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.891938E-01 0.122183E-02 - dot products : 0.212630E+01 0.291274E-01 - geodesic : 0.208912E+01 0.286181E-01 - ffm_dgemm : 0.392147E+00 0.537188E-02 - fmf_dgemm : 0.153015E+01 0.209609E-01 - m_diagonalize : 0.365379E-01 0.500519E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258300E+00 0.353835E-02 - local pseudopotentials : 0.619173E-03 0.848182E-05 - non-local pseudopotentials : 0.264714E+01 0.362622E-01 - hartree potentials : 0.100348E-01 0.137463E-03 - ion-ion interaction : 0.117976E+01 0.161612E-01 - structure factors : 0.916462E-01 0.125543E-02 - phase factors : 0.560284E-04 0.767512E-06 - masking and packing : 0.366879E+00 0.502573E-02 - queue fft : 0.337252E+01 0.461988E-01 - queue fft (serial) : 0.183820E+01 0.251808E-01 - queue fft (message passing): 0.126938E+01 0.173887E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:36 2011 <<< -warning: line search wanted E= -208.764698 found E= -208.745226 Giving up search, set alpha= 0.01 - - -------- - Step 54 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00975797 5.24383536 3.02604638 - 2 Si 14.0000 4.22594298 5.59292856 7.17127379 - 3 Si 14.0000 1.20119364 9.64744938 4.34919427 - 4 Si 14.0000 4.03450731 1.18931453 5.84812591 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88835648 7.84077699 8.79496825 - 7 Mg 12.0000 4.34734448 2.99598693 1.40235193 - 8 O 8.0000 0.65672209 8.24786275 1.71617003 - 9 O 8.0000 4.57897886 2.58890117 8.48115014 - 10 O 8.0000 3.56735272 6.67912144 3.92009108 - 11 O 8.0000 1.66834824 4.15764247 6.27722909 - 12 O 8.0000 1.70445326 4.51591568 0.16582647 - 13 O 8.0000 3.53124769 6.32084824 10.03149370 - 14 O 8.0000 1.61778783 1.43262833 2.69021929 - 15 O 8.0000 3.61791312 9.40413559 7.50710089 - 16 O 8.0000 4.53655804 10.50631975 3.48569001 - 17 O 8.0000 0.69914291 0.33044416 6.71163017 - 18 O 8.0000 0.04196630 7.28319592 5.75234555 - 19 O 8.0000 5.19373465 3.55356800 4.44497463 - 20 H 1.0000 4.44288759 8.14755511 3.61925188 - 21 H 1.0000 0.79281336 2.68920880 6.57806829 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.882 > - a= 6.642 b= 10.989 c= 9.976 - alpha= 90.352 beta= 95.153 gamma= 90.909 - omega= 725.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.882 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.989 c= 9.976 - alpha= 90.352 beta= 95.153 gamma= 90.909 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62784362 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087559685E+03 -0.23669E-05 0.42697E-03 - 20 -0.2087559727E+03 -0.45757E-07 0.16371E-06 - 30 -0.2087559728E+03 -0.18117E-08 0.36728E-08 - 40 -0.2087559728E+03 -0.85313E-09 0.20558E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:00:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087559728E+03 ( -0.99408E+01/ion) - total orbital energy: 0.2292710648E+02 ( 0.47765E+00/electron) - hartree energy : 0.4774891807E+02 ( 0.99477E+00/electron) - exc-corr energy : -0.5264825971E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.1993735203E+03 ( -0.94940E+01/ion) - - kinetic (planewave) : 0.1486563501E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1488732632E+03 ( -0.31015E+01/electron) - V_nl (planewave) : -0.4266197791E+01 ( -0.88879E-01/electron) - V_Coul (planewave) : 0.9549783613E+02 ( 0.19895E+01/electron) - V_xc. (planewave) : -0.6808761878E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8457710924E+00 - - orbital energies: - 0.6644195E+00 ( 18.080eV) - 0.6045158E+00 ( 16.450eV) - 0.5912909E+00 ( 16.090eV) - 0.5703745E+00 ( 15.521eV) - 0.5685125E+00 ( 15.470eV) - 0.5415228E+00 ( 14.736eV) - 0.5325680E+00 ( 14.492eV) - 0.5189731E+00 ( 14.122eV) - 0.5093899E+00 ( 13.861eV) - 0.5039939E+00 ( 13.714eV) - 0.4740841E+00 ( 12.901eV) - 0.4681343E+00 ( 12.739eV) - 0.4670155E+00 ( 12.708eV) - 0.4434028E+00 ( 12.066eV) - 0.4347822E+00 ( 11.831eV) - 0.4194162E+00 ( 11.413eV) - 0.4178118E+00 ( 11.369eV) - 0.4063981E+00 ( 11.059eV) - 0.3835792E+00 ( 10.438eV) - 0.3764404E+00 ( 10.244eV) - 0.3495996E+00 ( 9.513eV) - 0.3481529E+00 ( 9.474eV) - 0.3292435E+00 ( 8.959eV) - 0.3201898E+00 ( 8.713eV) - 0.3005803E+00 ( 8.179eV) - 0.2968716E+00 ( 8.078eV) - 0.2937055E+00 ( 7.992eV) - 0.2637498E+00 ( 7.177eV) - 0.2619909E+00 ( 7.129eV) - 0.2207964E+00 ( 6.008eV) - 0.2153576E+00 ( 5.860eV) - 0.1857963E+00 ( 5.056eV) - 0.1838373E+00 ( 5.003eV) - 0.1604713E+00 ( 4.367eV) - 0.1490747E+00 ( 4.057eV) - 0.1023135E+00 ( 2.784eV) - -0.3478599E-01 ( -0.947eV) - -0.8537011E-01 ( -2.323eV) - -0.1239759E+00 ( -3.374eV) - -0.1327367E+00 ( -3.612eV) - -0.1633280E+00 ( -4.444eV) - -0.1748878E+00 ( -4.759eV) - -0.1824731E+00 ( -4.965eV) - -0.2194252E+00 ( -5.971eV) - -0.2617298E+00 ( -7.122eV) - -0.3015947E+00 ( -8.207eV) - -0.3180972E+00 ( -8.656eV) - -0.4163983E+00 ( -11.331eV) - - Total PSPW energy : -0.2087559728E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00718 -0.00189 -0.01443 ) - 2 Si ( 0.00718 0.00189 0.01443 ) - 3 Si ( -0.00081 -0.01254 -0.06754 ) - 4 Si ( 0.00081 0.01254 0.06754 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00436 -0.00963 0.03413 ) - 7 Mg ( -0.00436 0.00963 -0.03413 ) - 8 O ( 0.00997 0.01443 0.01471 ) - 9 O ( -0.00997 -0.01443 -0.01471 ) - 10 O ( 0.00063 0.01808 0.01909 ) - 11 O ( -0.00063 -0.01808 -0.01909 ) - 12 O ( -0.03424 0.00861 0.04041 ) - 13 O ( 0.03424 -0.00861 -0.04041 ) - 14 O ( 0.01844 -0.02271 -0.02289 ) - 15 O ( -0.01844 0.02271 0.02289 ) - 16 O ( 0.02288 -0.03492 -0.02031 ) - 17 O ( -0.02288 0.03492 0.02031 ) - 18 O ( -0.04058 -0.03096 -0.00501 ) - 19 O ( 0.04058 0.03096 0.00501 ) - 20 H ( 0.01978 0.01007 -0.04086 ) - 21 H ( -0.01978 -0.01007 0.04086 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.193302E+00 - |F|/nion = 0.920487E-02 - max|Fatom|= 0.687019E-01 ( 3.533eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01862 0.03823 -0.03053 ) - ( 0.05136 -0.02374 -0.06029 ) - ( -0.02515 -0.05230 0.10450 ) - =================================================== - |S| = 0.15448E+00 - pressure = 0.207E-01 au - = 0.609E+01 Mbar - = 0.609E+03 GPa - = 0.601E+07 atm - - - dE/da = -0.02043 - dE/db = -0.02389 - dE/dc = 0.10811 - dE/dalpha = 0.59609 - dE/dbeta = 0.16124 - dE/dgamma = -0.33816 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308014E+01 - main loop : 0.158994E+02 - epilogue : 0.368001E-01 - total : 0.190163E+02 - cputime/step: 0.217800E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.114645E+00 0.157049E-02 - dot products : 0.229048E+01 0.313764E-01 - geodesic : 0.203783E+01 0.279155E-01 - ffm_dgemm : 0.399703E+00 0.547538E-02 - fmf_dgemm : 0.164818E+01 0.225778E-01 - m_diagonalize : 0.376387E-01 0.515598E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258781E+00 0.354495E-02 - local pseudopotentials : 0.450993E-02 0.617798E-04 - non-local pseudopotentials : 0.309396E+01 0.423830E-01 - hartree potentials : 0.104053E-01 0.142538E-03 - ion-ion interaction : 0.212249E+01 0.290752E-01 - structure factors : 0.107750E+00 0.147602E-02 - phase factors : 0.538826E-04 0.738118E-06 - masking and packing : 0.375783E+00 0.514771E-02 - queue fft : 0.338717E+01 0.463996E-01 - queue fft (serial) : 0.185309E+01 0.253848E-01 - queue fft (message passing): 0.127349E+01 0.174451E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:00:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 54 -208.75597284 2.2D-03 0.66549 0.22072 0.00044 0.00321 4215.0 - ok - - Forcing step in negative mode 1 eval=-2.2D+03 grad=-2.8D-01 step= 9.0D-03 - Restricting large step in mode 2 eval= 2.7D-01 step=-7.4D-01 new=-3.0D-01 - Restricting large step in mode 3 eval= 6.7D-01 step= 9.2D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.25 - Restricting overall step due to uphill motion. alpha= 0.12 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:00:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986688980016 48.00000000000001 1.3311019984030281E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.871 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.965 - alpha= 90.348 beta= 95.158 gamma= 90.913 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62803435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:00:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087644228E+03 -0.74150E-03 0.12418E+00 - 20 -0.2087659019E+03 -0.15404E-04 0.56957E-04 - 30 -0.2087659358E+03 -0.46897E-06 0.72047E-06 - 40 -0.2087659369E+03 -0.12210E-07 0.28544E-07 - 50 -0.2087659369E+03 -0.94560E-09 0.42621E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087659369E+03 ( -0.99412E+01/ion) - total orbital energy: 0.2307072680E+02 ( 0.48064E+00/electron) - hartree energy : 0.4699829278E+02 ( 0.97913E+00/electron) - exc-corr energy : -0.5265437757E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002775283E+03 ( -0.95370E+01/ion) - - kinetic (planewave) : 0.1486808466E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1472541072E+03 ( -0.30678E+01/electron) - V_nl (planewave) : -0.4259063184E+01 ( -0.88730E-01/electron) - V_Coul (planewave) : 0.9399658556E+02 ( 0.19583E+01/electron) - V_xc. (planewave) : -0.6809353494E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8448305392E+00 - - orbital energies: - 0.6611993E+00 ( 17.992eV) - 0.6080972E+00 ( 16.547eV) - 0.5941086E+00 ( 16.167eV) - 0.5732842E+00 ( 15.600eV) - 0.5707760E+00 ( 15.532eV) - 0.5395349E+00 ( 14.682eV) - 0.5360954E+00 ( 14.588eV) - 0.5164598E+00 ( 14.054eV) - 0.5091894E+00 ( 13.856eV) - 0.5043463E+00 ( 13.724eV) - 0.4755197E+00 ( 12.940eV) - 0.4711953E+00 ( 12.822eV) - 0.4671689E+00 ( 12.712eV) - 0.4461014E+00 ( 12.139eV) - 0.4329460E+00 ( 11.781eV) - 0.4173682E+00 ( 11.357eV) - 0.4171700E+00 ( 11.352eV) - 0.4060081E+00 ( 11.048eV) - 0.3812168E+00 ( 10.374eV) - 0.3743495E+00 ( 10.187eV) - 0.3545783E+00 ( 9.649eV) - 0.3485508E+00 ( 9.485eV) - 0.3308199E+00 ( 9.002eV) - 0.3202028E+00 ( 8.713eV) - 0.3092156E+00 ( 8.414eV) - 0.2990876E+00 ( 8.139eV) - 0.2934106E+00 ( 7.984eV) - 0.2634803E+00 ( 7.170eV) - 0.2628442E+00 ( 7.152eV) - 0.2184698E+00 ( 5.945eV) - 0.2178141E+00 ( 5.927eV) - 0.1920614E+00 ( 5.226eV) - 0.1817592E+00 ( 4.946eV) - 0.1670971E+00 ( 4.547eV) - 0.1531986E+00 ( 4.169eV) - 0.1112095E+00 ( 3.026eV) - -0.3768817E-01 ( -1.026eV) - -0.8520220E-01 ( -2.318eV) - -0.1193077E+00 ( -3.247eV) - -0.1315148E+00 ( -3.579eV) - -0.1600789E+00 ( -4.356eV) - -0.1743303E+00 ( -4.744eV) - -0.1797890E+00 ( -4.892eV) - -0.2216289E+00 ( -6.031eV) - -0.2592232E+00 ( -7.054eV) - -0.2967387E+00 ( -8.075eV) - -0.3144989E+00 ( -8.558eV) - -0.4105707E+00 ( -11.172eV) - - Total PSPW energy : -0.2087659369E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308104E+01 - main loop : 0.163116E+02 - epilogue : 0.370240E-01 - total : 0.194296E+02 - cputime/step: 0.153883E+00 ( 106 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.129030E+00 0.121727E-02 - dot products : 0.318543E+01 0.300512E-01 - geodesic : 0.332120E+01 0.313320E-01 - ffm_dgemm : 0.595506E+00 0.561799E-02 - fmf_dgemm : 0.236169E+01 0.222801E-01 - m_diagonalize : 0.554497E-01 0.523111E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.376280E+00 0.354981E-02 - local pseudopotentials : 0.624895E-03 0.589524E-05 - non-local pseudopotentials : 0.386979E+01 0.365074E-01 - hartree potentials : 0.149696E-01 0.141223E-03 - ion-ion interaction : 0.148095E+01 0.139713E-01 - structure factors : 0.119755E+00 0.112976E-02 - phase factors : 0.610352E-04 0.575803E-06 - masking and packing : 0.523815E+00 0.494165E-02 - queue fft : 0.494473E+01 0.466484E-01 - queue fft (serial) : 0.268784E+01 0.253570E-01 - queue fft (message passing): 0.187039E+01 0.176452E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:14 2011 <<< - Line search: - step= 0.12 grad=-2.5D-01 hess= 1.4D+00 energy= -208.765937 mode=downhill - new step= 0.09 predicted energy= -208.767413 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.874 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.968 - alpha= 90.349 beta= 95.156 gamma= 90.912 - omega= 724.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62798408 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087627893E+03 -0.51696E-04 0.86902E-02 - 20 -0.2087628915E+03 -0.10577E-05 0.38537E-05 - 30 -0.2087628938E+03 -0.32029E-07 0.49584E-07 - 40 -0.2087628939E+03 -0.69272E-09 0.18603E-08 - 50 -0.2087628939E+03 -0.59347E-09 0.25436E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087628939E+03 ( -0.99411E+01/ion) - total orbital energy: 0.2303266636E+02 ( 0.47985E+00/electron) - hartree energy : 0.4718984386E+02 ( 0.98312E+00/electron) - exc-corr energy : -0.5265262472E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2000449186E+03 ( -0.95259E+01/ion) - - kinetic (planewave) : 0.1486685131E+03 ( 0.30973E+01/electron) - V_local (planewave) : -0.1476633193E+03 ( -0.30763E+01/electron) - V_nl (planewave) : -0.4260388078E+01 ( -0.88758E-01/electron) - V_Coul (planewave) : 0.9437968773E+02 ( 0.19662E+01/electron) - V_xc. (planewave) : -0.6809182702E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8450736751E+00 - - orbital energies: - 0.6620065E+00 ( 18.014eV) - 0.6071246E+00 ( 16.521eV) - 0.5932945E+00 ( 16.144eV) - 0.5720999E+00 ( 15.568eV) - 0.5706756E+00 ( 15.529eV) - 0.5397873E+00 ( 14.688eV) - 0.5351393E+00 ( 14.562eV) - 0.5173288E+00 ( 14.077eV) - 0.5091148E+00 ( 13.854eV) - 0.5042290E+00 ( 13.721eV) - 0.4751582E+00 ( 12.930eV) - 0.4704088E+00 ( 12.801eV) - 0.4671515E+00 ( 12.712eV) - 0.4455006E+00 ( 12.123eV) - 0.4334171E+00 ( 11.794eV) - 0.4178801E+00 ( 11.371eV) - 0.4174337E+00 ( 11.359eV) - 0.4061684E+00 ( 11.052eV) - 0.3817695E+00 ( 10.389eV) - 0.3749690E+00 ( 10.204eV) - 0.3531181E+00 ( 9.609eV) - 0.3485714E+00 ( 9.485eV) - 0.3303655E+00 ( 8.990eV) - 0.3202014E+00 ( 8.713eV) - 0.3066510E+00 ( 8.344eV) - 0.2985986E+00 ( 8.125eV) - 0.2938260E+00 ( 7.995eV) - 0.2635204E+00 ( 7.171eV) - 0.2626324E+00 ( 7.147eV) - 0.2191205E+00 ( 5.963eV) - 0.2171694E+00 ( 5.910eV) - 0.1904339E+00 ( 5.182eV) - 0.1821192E+00 ( 4.956eV) - 0.1655072E+00 ( 4.504eV) - 0.1520518E+00 ( 4.138eV) - 0.1087950E+00 ( 2.960eV) - -0.3694307E-01 ( -1.005eV) - -0.8522919E-01 ( -2.319eV) - -0.1205543E+00 ( -3.280eV) - -0.1318809E+00 ( -3.589eV) - -0.1610200E+00 ( -4.382eV) - -0.1745505E+00 ( -4.750eV) - -0.1804335E+00 ( -4.910eV) - -0.2210810E+00 ( -6.016eV) - -0.2598568E+00 ( -7.071eV) - -0.2979052E+00 ( -8.106eV) - -0.3154593E+00 ( -8.584eV) - -0.4120917E+00 ( -11.214eV) - - Total PSPW energy : -0.2087628939E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312761E+01 - main loop : 0.145186E+02 - epilogue : 0.365441E-01 - total : 0.176828E+02 - cputime/step: 0.156114E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116622E+00 0.125400E-02 - dot products : 0.272743E+01 0.293272E-01 - geodesic : 0.280540E+01 0.301656E-01 - ffm_dgemm : 0.532529E+00 0.572611E-02 - fmf_dgemm : 0.208402E+01 0.224088E-01 - m_diagonalize : 0.486710E-01 0.523344E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333914E+00 0.359047E-02 - local pseudopotentials : 0.677109E-03 0.728074E-05 - non-local pseudopotentials : 0.340004E+01 0.365596E-01 - hartree potentials : 0.128834E-01 0.138531E-03 - ion-ion interaction : 0.150045E+01 0.161338E-01 - structure factors : 0.112103E+00 0.120541E-02 - phase factors : 0.500679E-04 0.538365E-06 - masking and packing : 0.489173E+00 0.525993E-02 - queue fft : 0.443785E+01 0.477189E-01 - queue fft (serial) : 0.239464E+01 0.257488E-01 - queue fft (message passing): 0.170312E+01 0.183131E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:32 2011 <<< -warning: line search expected E= -208.767413 found E= -208.762894 Backtracking to alpha= 0.12 - - -------- - Step 55 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00441020 5.25262023 2.98980248 - 2 Si 14.0000 4.23149958 5.58486118 7.19765521 - 3 Si 14.0000 1.13542760 9.62192120 4.39305444 - 4 Si 14.0000 4.10048217 1.21556021 5.79440325 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94916748 7.90850816 8.85632858 - 7 Mg 12.0000 4.28674229 2.92897325 1.33112910 - 8 O 8.0000 0.65406633 8.26429612 1.71532178 - 9 O 8.0000 4.58184344 2.57318528 8.47213591 - 10 O 8.0000 3.55375296 6.70198150 3.93255742 - 11 O 8.0000 1.68215681 4.13549990 6.25490027 - 12 O 8.0000 1.67883442 4.52398149 0.16769138 - 13 O 8.0000 3.55707535 6.31349991 10.01976630 - 14 O 8.0000 1.68095661 1.39626441 2.66710647 - 15 O 8.0000 3.55495317 9.44121699 7.52035122 - 16 O 8.0000 4.58515426 10.49894842 3.44845972 - 17 O 8.0000 0.65075551 0.33853299 6.73899796 - 18 O 8.0000 -0.01695043 7.25174160 5.80411761 - 19 O 8.0000 5.25286021 3.58573980 4.38334008 - 20 H 1.0000 4.41349061 8.16130528 3.46536006 - 21 H 1.0000 0.82241917 2.67617612 6.72209762 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.871 > - a= 6.642 b= 10.990 c= 9.965 - alpha= 90.348 beta= 95.158 gamma= 90.913 - omega= 724.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.871 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.965 - alpha= 90.348 beta= 95.158 gamma= 90.913 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62803435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087658321E+03 -0.51676E-04 0.86920E-02 - 20 -0.2087659345E+03 -0.10681E-05 0.39083E-05 - 30 -0.2087659368E+03 -0.32460E-07 0.50499E-07 - 40 -0.2087659369E+03 -0.74205E-09 0.19863E-08 - 50 -0.2087659369E+03 -0.62467E-09 0.27664E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:01:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087659369E+03 ( -0.99412E+01/ion) - total orbital energy: 0.2307072961E+02 ( 0.48064E+00/electron) - hartree energy : 0.4699829588E+02 ( 0.97913E+00/electron) - exc-corr energy : -0.5265437825E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002775283E+03 ( -0.95370E+01/ion) - - kinetic (planewave) : 0.1486808468E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1472541112E+03 ( -0.30678E+01/electron) - V_nl (planewave) : -0.4259061888E+01 ( -0.88730E-01/electron) - V_Coul (planewave) : 0.9399659176E+02 ( 0.19583E+01/electron) - V_xc. (planewave) : -0.6809353590E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8448305205E+00 - - orbital energies: - 0.6611994E+00 ( 17.992eV) - 0.6080972E+00 ( 16.547eV) - 0.5941088E+00 ( 16.167eV) - 0.5732845E+00 ( 15.600eV) - 0.5707761E+00 ( 15.532eV) - 0.5395349E+00 ( 14.682eV) - 0.5360954E+00 ( 14.588eV) - 0.5164599E+00 ( 14.054eV) - 0.5091896E+00 ( 13.856eV) - 0.5043462E+00 ( 13.724eV) - 0.4755197E+00 ( 12.940eV) - 0.4711952E+00 ( 12.822eV) - 0.4671689E+00 ( 12.712eV) - 0.4461016E+00 ( 12.139eV) - 0.4329460E+00 ( 11.781eV) - 0.4173683E+00 ( 11.357eV) - 0.4171701E+00 ( 11.352eV) - 0.4060082E+00 ( 11.048eV) - 0.3812168E+00 ( 10.374eV) - 0.3743495E+00 ( 10.187eV) - 0.3545785E+00 ( 9.649eV) - 0.3485508E+00 ( 9.485eV) - 0.3308199E+00 ( 9.002eV) - 0.3202027E+00 ( 8.713eV) - 0.3092156E+00 ( 8.414eV) - 0.2990876E+00 ( 8.139eV) - 0.2934106E+00 ( 7.984eV) - 0.2634803E+00 ( 7.170eV) - 0.2628442E+00 ( 7.152eV) - 0.2184698E+00 ( 5.945eV) - 0.2178141E+00 ( 5.927eV) - 0.1920615E+00 ( 5.226eV) - 0.1817592E+00 ( 4.946eV) - 0.1670969E+00 ( 4.547eV) - 0.1531985E+00 ( 4.169eV) - 0.1112094E+00 ( 3.026eV) - -0.3768804E-01 ( -1.026eV) - -0.8520187E-01 ( -2.318eV) - -0.1193074E+00 ( -3.247eV) - -0.1315147E+00 ( -3.579eV) - -0.1600789E+00 ( -4.356eV) - -0.1743304E+00 ( -4.744eV) - -0.1797891E+00 ( -4.892eV) - -0.2216289E+00 ( -6.031eV) - -0.2592232E+00 ( -7.054eV) - -0.2967387E+00 ( -8.075eV) - -0.3144990E+00 ( -8.558eV) - -0.4105707E+00 ( -11.172eV) - - Total PSPW energy : -0.2087659369E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00193 0.00483 -0.00899 ) - 2 Si ( -0.00193 -0.00483 0.00899 ) - 3 Si ( 0.01114 -0.00652 -0.06240 ) - 4 Si ( -0.01114 0.00652 0.06240 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00857 -0.02509 0.01315 ) - 7 Mg ( 0.00857 0.02509 -0.01315 ) - 8 O ( 0.00429 0.00028 0.02310 ) - 9 O ( -0.00429 -0.00028 -0.02310 ) - 10 O ( -0.00734 0.02302 0.01573 ) - 11 O ( 0.00734 -0.02302 -0.01573 ) - 12 O ( -0.03402 0.01036 0.03126 ) - 13 O ( 0.03402 -0.01036 -0.03126 ) - 14 O ( -0.00272 -0.02699 -0.00729 ) - 15 O ( 0.00272 0.02699 0.00729 ) - 16 O ( 0.02853 -0.02447 -0.00249 ) - 17 O ( -0.02853 0.02447 0.00249 ) - 18 O ( 0.00422 0.01126 -0.01545 ) - 19 O ( -0.00422 -0.01126 0.01545 ) - 20 H ( 0.01495 -0.00263 -0.03536 ) - 21 H ( -0.01495 0.00263 0.03536 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.159632E+00 - |F|/nion = 0.760153E-02 - max|Fatom|= 0.637175E-01 ( 3.277eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03638 0.04174 -0.01756 ) - ( 0.05694 -0.01969 -0.06203 ) - ( -0.00446 -0.05342 0.11514 ) - =================================================== - |S| = 0.16426E+00 - pressure = 0.197E-01 au - = 0.579E+01 Mbar - = 0.579E+03 GPa - = 0.572E+07 atm - - - dE/da = -0.03727 - dE/db = -0.01985 - dE/dc = 0.11688 - dE/dalpha = 0.61036 - dE/dbeta = 0.01845 - dE/dgamma = -0.37498 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311104E+01 - main loop : 0.196695E+02 - epilogue : 0.406129E-01 - total : 0.228212E+02 - cputime/step: 0.202778E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.147833E+00 0.152405E-02 - dot products : 0.307033E+01 0.316528E-01 - geodesic : 0.281811E+01 0.290527E-01 - ffm_dgemm : 0.516114E+00 0.532076E-02 - fmf_dgemm : 0.207324E+01 0.213736E-01 - m_diagonalize : 0.482705E-01 0.497634E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347278E+00 0.358018E-02 - local pseudopotentials : 0.525618E-02 0.541874E-04 - non-local pseudopotentials : 0.396755E+01 0.409026E-01 - hartree potentials : 0.136595E-01 0.140819E-03 - ion-ion interaction : 0.245194E+01 0.252778E-01 - structure factors : 0.134347E+00 0.138502E-02 - phase factors : 0.629425E-04 0.648892E-06 - masking and packing : 0.496109E+00 0.511452E-02 - queue fft : 0.456576E+01 0.470697E-01 - queue fft (serial) : 0.249395E+01 0.257108E-01 - queue fft (message passing): 0.171896E+01 0.177213E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:01:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 55 -208.76593690 -1.0D-02 0.63067 0.18641 0.00513 0.01504 4275.0 - - - Restricting large step in mode 1 eval= 2.8D-01 step=-4.1D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.42 - Restricting overall step due to uphill motion. alpha= 0.37 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:01:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99925885664052 47.99999999999999 7.4114335947683685E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.085 0.312 > - a2=< -0.038 10.993 0.006 > - a3=< -1.361 -0.066 9.797 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.637 > - lattice: a= 6.644 b= 10.993 c= 9.891 - alpha= 90.326 beta= 95.211 gamma= 90.931 - omega= 719.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62943544 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:01:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087113009E+03 -0.44227E-04 0.52081E-02 - 20 -0.2087113849E+03 -0.78406E-06 0.32004E-05 - 30 -0.2087113865E+03 -0.18963E-07 0.42165E-07 - 40 -0.2087113866E+03 -0.86359E-09 0.92827E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087113866E+03 ( -0.99386E+01/ion) - total orbital energy: 0.2341791285E+02 ( 0.48787E+00/electron) - hartree energy : 0.4667504643E+02 ( 0.97240E+00/electron) - exc-corr energy : -0.5271922906E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2009115865E+03 ( -0.95672E+01/ion) - - kinetic (planewave) : 0.1489011521E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1464296588E+03 ( -0.30506E+01/electron) - V_nl (planewave) : -0.4227110715E+01 ( -0.88065E-01/electron) - V_Coul (planewave) : 0.9335009286E+02 ( 0.19448E+01/electron) - V_xc. (planewave) : -0.6817656261E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8427284644E+00 - - orbital energies: - 0.6636682E+00 ( 18.059eV) - 0.6124788E+00 ( 16.667eV) - 0.5983860E+00 ( 16.283eV) - 0.5778393E+00 ( 15.724eV) - 0.5737108E+00 ( 15.612eV) - 0.5444066E+00 ( 14.814eV) - 0.5412997E+00 ( 14.730eV) - 0.5215482E+00 ( 14.192eV) - 0.5149955E+00 ( 14.014eV) - 0.5081181E+00 ( 13.827eV) - 0.4790055E+00 ( 13.035eV) - 0.4761625E+00 ( 12.957eV) - 0.4713581E+00 ( 12.826eV) - 0.4501204E+00 ( 12.248eV) - 0.4362634E+00 ( 11.871eV) - 0.4236019E+00 ( 11.527eV) - 0.4211754E+00 ( 11.461eV) - 0.4099972E+00 ( 11.157eV) - 0.3847816E+00 ( 10.471eV) - 0.3769714E+00 ( 10.258eV) - 0.3591259E+00 ( 9.772eV) - 0.3522841E+00 ( 9.586eV) - 0.3354843E+00 ( 9.129eV) - 0.3232119E+00 ( 8.795eV) - 0.3140311E+00 ( 8.545eV) - 0.3022798E+00 ( 8.226eV) - 0.2964337E+00 ( 8.066eV) - 0.2667843E+00 ( 7.260eV) - 0.2661804E+00 ( 7.243eV) - 0.2217072E+00 ( 6.033eV) - 0.2202797E+00 ( 5.994eV) - 0.1955125E+00 ( 5.320eV) - 0.1846525E+00 ( 5.025eV) - 0.1706920E+00 ( 4.645eV) - 0.1569941E+00 ( 4.272eV) - 0.1142197E+00 ( 3.108eV) - -0.3717282E-01 ( -1.012eV) - -0.8174896E-01 ( -2.225eV) - -0.1156551E+00 ( -3.147eV) - -0.1302743E+00 ( -3.545eV) - -0.1580202E+00 ( -4.300eV) - -0.1706497E+00 ( -4.644eV) - -0.1745891E+00 ( -4.751eV) - -0.2200139E+00 ( -5.987eV) - -0.2545933E+00 ( -6.928eV) - -0.2936440E+00 ( -7.991eV) - -0.3124202E+00 ( -8.501eV) - -0.4080241E+00 ( -11.103eV) - - Total PSPW energy : -0.2087113866E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317480E+01 - main loop : 0.134282E+02 - epilogue : 0.363929E-01 - total : 0.166393E+02 - cputime/step: 0.150878E+00 ( 89 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.109236E+00 0.122737E-02 - dot products : 0.252442E+01 0.283643E-01 - geodesic : 0.255948E+01 0.287582E-01 - ffm_dgemm : 0.496020E+00 0.557326E-02 - fmf_dgemm : 0.200551E+01 0.225339E-01 - m_diagonalize : 0.465586E-01 0.523131E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.318427E+00 0.357784E-02 - local pseudopotentials : 0.804186E-03 0.903580E-05 - non-local pseudopotentials : 0.322689E+01 0.362572E-01 - hartree potentials : 0.122647E-01 0.137806E-03 - ion-ion interaction : 0.119652E+01 0.134441E-01 - structure factors : 0.977917E-01 0.109878E-02 - phase factors : 0.529289E-04 0.594707E-06 - masking and packing : 0.449321E+00 0.504855E-02 - queue fft : 0.418797E+01 0.470558E-01 - queue fft (serial) : 0.228230E+01 0.256438E-01 - queue fft (message passing): 0.158836E+01 0.178468E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:12 2011 <<< - Line search: - step= 0.37 grad=-3.5D-02 hess= 4.8D-01 energy= -208.711387 mode=bracket - new step= 0.04 predicted energy= -208.766559 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.864 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.958 - alpha= 90.346 beta= 95.163 gamma= 90.915 - omega= 723.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62817215 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087581478E+03 -0.41776E-04 0.43743E-02 - 20 -0.2087582261E+03 -0.74296E-06 0.29812E-05 - 30 -0.2087582277E+03 -0.18926E-07 0.43081E-07 - 40 -0.2087582277E+03 -0.89821E-09 0.97087E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087582277E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2310426700E+02 ( 0.48134E+00/electron) - hartree energy : 0.4696469415E+02 ( 0.97843E+00/electron) - exc-corr energy : -0.5266004006E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2003385148E+03 ( -0.95399E+01/ion) - - kinetic (planewave) : 0.1486934740E+03 ( 0.30978E+01/electron) - V_local (planewave) : -0.1471673347E+03 ( -0.30660E+01/electron) - V_nl (planewave) : -0.4250506316E+01 ( -0.88552E-01/electron) - V_Coul (planewave) : 0.9392938830E+02 ( 0.19569E+01/electron) - V_xc. (planewave) : -0.6810075430E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8446181505E+00 - - orbital energies: - 0.6615090E+00 ( 18.001eV) - 0.6083772E+00 ( 16.555eV) - 0.5944870E+00 ( 16.177eV) - 0.5736312E+00 ( 15.609eV) - 0.5708686E+00 ( 15.534eV) - 0.5399781E+00 ( 14.694eV) - 0.5366093E+00 ( 14.602eV) - 0.5169869E+00 ( 14.068eV) - 0.5098017E+00 ( 13.873eV) - 0.5047420E+00 ( 13.735eV) - 0.4758834E+00 ( 12.950eV) - 0.4717746E+00 ( 12.838eV) - 0.4675490E+00 ( 12.723eV) - 0.4464359E+00 ( 12.148eV) - 0.4332940E+00 ( 11.791eV) - 0.4177239E+00 ( 11.367eV) - 0.4176757E+00 ( 11.366eV) - 0.4065081E+00 ( 11.062eV) - 0.3815852E+00 ( 10.384eV) - 0.3746802E+00 ( 10.196eV) - 0.3550137E+00 ( 9.660eV) - 0.3488664E+00 ( 9.493eV) - 0.3312048E+00 ( 9.013eV) - 0.3206614E+00 ( 8.726eV) - 0.3097799E+00 ( 8.430eV) - 0.2994486E+00 ( 8.148eV) - 0.2937405E+00 ( 7.993eV) - 0.2638631E+00 ( 7.180eV) - 0.2632501E+00 ( 7.163eV) - 0.2187272E+00 ( 5.952eV) - 0.2180763E+00 ( 5.934eV) - 0.1923371E+00 ( 5.234eV) - 0.1820080E+00 ( 4.953eV) - 0.1674513E+00 ( 4.557eV) - 0.1535688E+00 ( 4.179eV) - 0.1115794E+00 ( 3.036eV) - -0.3767826E-01 ( -1.025eV) - -0.8493513E-01 ( -2.311eV) - -0.1190114E+00 ( -3.238eV) - -0.1314060E+00 ( -3.576eV) - -0.1598875E+00 ( -4.351eV) - -0.1739878E+00 ( -4.734eV) - -0.1792796E+00 ( -4.878eV) - -0.2214996E+00 ( -6.027eV) - -0.2587958E+00 ( -7.042eV) - -0.2964385E+00 ( -8.067eV) - -0.3142975E+00 ( -8.553eV) - -0.4103271E+00 ( -11.166eV) - - Total PSPW energy : -0.2087582277E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311399E+01 - main loop : 0.133782E+02 - epilogue : 0.365539E-01 - total : 0.165287E+02 - cputime/step: 0.152025E+00 ( 88 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.107590E+00 0.122261E-02 - dot products : 0.257536E+01 0.292654E-01 - geodesic : 0.257093E+01 0.292151E-01 - ffm_dgemm : 0.492767E+00 0.559963E-02 - fmf_dgemm : 0.190551E+01 0.216536E-01 - m_diagonalize : 0.465746E-01 0.529257E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.314779E+00 0.357703E-02 - local pseudopotentials : 0.591993E-03 0.672720E-05 - non-local pseudopotentials : 0.322736E+01 0.366745E-01 - hartree potentials : 0.124571E-01 0.141558E-03 - ion-ion interaction : 0.119772E+01 0.136104E-01 - structure factors : 0.985873E-01 0.112031E-02 - phase factors : 0.658035E-04 0.747767E-06 - masking and packing : 0.440206E+00 0.500234E-02 - queue fft : 0.411838E+01 0.467997E-01 - queue fft (serial) : 0.225286E+01 0.256007E-01 - queue fft (message passing): 0.154052E+01 0.175059E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.870 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.963 - alpha= 90.348 beta= 95.159 gamma= 90.913 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62806886 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087607838E+03 -0.29375E-06 0.29372E-04 - 20 -0.2087607843E+03 -0.56616E-08 0.19240E-07 - 30 -0.2087607843E+03 -0.91562E-09 0.23740E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087607843E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2307990682E+02 ( 0.48083E+00/electron) - hartree energy : 0.4698726086E+02 ( 0.97890E+00/electron) - exc-corr energy : -0.5265520302E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002927771E+03 ( -0.95378E+01/ion) - - kinetic (planewave) : 0.1486764344E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1472237003E+03 ( -0.30672E+01/electron) - V_nl (planewave) : -0.4252799142E+01 ( -0.88600E-01/electron) - V_Coul (planewave) : 0.9397452173E+02 ( 0.19578E+01/electron) - V_xc. (planewave) : -0.6809454989E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8447641893E+00 - - orbital energies: - 0.6613676E+00 ( 17.997eV) - 0.6081089E+00 ( 16.548eV) - 0.5942142E+00 ( 16.170eV) - 0.5733327E+00 ( 15.601eV) - 0.5706691E+00 ( 15.529eV) - 0.5396883E+00 ( 14.686eV) - 0.5362718E+00 ( 14.593eV) - 0.5166890E+00 ( 14.060eV) - 0.5094640E+00 ( 13.863eV) - 0.5044431E+00 ( 13.727eV) - 0.4756364E+00 ( 12.943eV) - 0.4714270E+00 ( 12.828eV) - 0.4672651E+00 ( 12.715eV) - 0.4462401E+00 ( 12.143eV) - 0.4330304E+00 ( 11.783eV) - 0.4174813E+00 ( 11.360eV) - 0.4173443E+00 ( 11.357eV) - 0.4061198E+00 ( 11.051eV) - 0.3813383E+00 ( 10.377eV) - 0.3744269E+00 ( 10.189eV) - 0.3546916E+00 ( 9.652eV) - 0.3486464E+00 ( 9.487eV) - 0.3309241E+00 ( 9.005eV) - 0.3203147E+00 ( 8.716eV) - 0.3093767E+00 ( 8.419eV) - 0.2992747E+00 ( 8.144eV) - 0.2934853E+00 ( 7.986eV) - 0.2635616E+00 ( 7.172eV) - 0.2629249E+00 ( 7.155eV) - 0.2185390E+00 ( 5.947eV) - 0.2178730E+00 ( 5.929eV) - 0.1921513E+00 ( 5.229eV) - 0.1818301E+00 ( 4.948eV) - 0.1671989E+00 ( 4.550eV) - 0.1532828E+00 ( 4.171eV) - 0.1113272E+00 ( 3.029eV) - -0.3774066E-01 ( -1.027eV) - -0.8517235E-01 ( -2.318eV) - -0.1192700E+00 ( -3.246eV) - -0.1314972E+00 ( -3.578eV) - -0.1600245E+00 ( -4.355eV) - -0.1742699E+00 ( -4.742eV) - -0.1796638E+00 ( -4.889eV) - -0.2216168E+00 ( -6.031eV) - -0.2591272E+00 ( -7.051eV) - -0.2966599E+00 ( -8.073eV) - -0.3144518E+00 ( -8.557eV) - -0.4105130E+00 ( -11.171eV) - - Total PSPW energy : -0.2087607843E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311415E+01 - main loop : 0.896652E+01 - epilogue : 0.407732E-01 - total : 0.121214E+02 - cputime/step: 0.157307E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.732942E-01 0.128586E-02 - dot products : 0.165716E+01 0.290730E-01 - geodesic : 0.172709E+01 0.302999E-01 - ffm_dgemm : 0.325049E+00 0.570261E-02 - fmf_dgemm : 0.130115E+01 0.228272E-01 - m_diagonalize : 0.306306E-01 0.537379E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.204810E+00 0.359316E-02 - local pseudopotentials : 0.558138E-03 0.979189E-05 - non-local pseudopotentials : 0.210837E+01 0.369890E-01 - hartree potentials : 0.786972E-02 0.138065E-03 - ion-ion interaction : 0.904854E+00 0.158746E-01 - structure factors : 0.683963E-01 0.119994E-02 - phase factors : 0.681877E-04 0.119628E-05 - masking and packing : 0.307278E+00 0.539085E-02 - queue fft : 0.273636E+01 0.480063E-01 - queue fft (serial) : 0.147147E+01 0.258153E-01 - queue fft (message passing): 0.105208E+01 0.184576E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.873 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.967 - alpha= 90.349 beta= 95.156 gamma= 90.912 - omega= 724.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62799979 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087656244E+03 -0.21747E-06 0.20226E-04 - 20 -0.2087656248E+03 -0.38925E-08 0.17340E-07 - 30 -0.2087656248E+03 -0.90974E-09 0.10807E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:02:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087656248E+03 ( -0.99412E+01/ion) - total orbital energy: 0.2306268918E+02 ( 0.48047E+00/electron) - hartree energy : 0.4700465630E+02 ( 0.97926E+00/electron) - exc-corr energy : -0.5265251941E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2002622780E+03 ( -0.95363E+01/ion) - - kinetic (planewave) : 0.1486713177E+03 ( 0.30973E+01/electron) - V_local (planewave) : -0.1472696383E+03 ( -0.30681E+01/electron) - V_nl (planewave) : -0.4257163114E+01 ( -0.88691E-01/electron) - V_Coul (planewave) : 0.9400931259E+02 ( 0.19585E+01/electron) - V_xc. (planewave) : -0.6809113971E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8448746568E+00 - - orbital energies: - 0.6611442E+00 ( 17.991eV) - 0.6079908E+00 ( 16.544eV) - 0.5940080E+00 ( 16.164eV) - 0.5731860E+00 ( 15.597eV) - 0.5707028E+00 ( 15.530eV) - 0.5394331E+00 ( 14.679eV) - 0.5359800E+00 ( 14.585eV) - 0.5163776E+00 ( 14.051eV) - 0.5090830E+00 ( 13.853eV) - 0.5042575E+00 ( 13.722eV) - 0.4754373E+00 ( 12.937eV) - 0.4710885E+00 ( 12.819eV) - 0.4670779E+00 ( 12.710eV) - 0.4460137E+00 ( 12.137eV) - 0.4328782E+00 ( 11.779eV) - 0.4173007E+00 ( 11.355eV) - 0.4170348E+00 ( 11.348eV) - 0.4059210E+00 ( 11.046eV) - 0.3811382E+00 ( 10.371eV) - 0.3742859E+00 ( 10.185eV) - 0.3544797E+00 ( 9.646eV) - 0.3484725E+00 ( 9.482eV) - 0.3307207E+00 ( 8.999eV) - 0.3201366E+00 ( 8.711eV) - 0.3091009E+00 ( 8.411eV) - 0.2990220E+00 ( 8.137eV) - 0.2933438E+00 ( 7.982eV) - 0.2633942E+00 ( 7.167eV) - 0.2627739E+00 ( 7.150eV) - 0.2183991E+00 ( 5.943eV) - 0.2177583E+00 ( 5.926eV) - 0.1919828E+00 ( 5.224eV) - 0.1816906E+00 ( 4.944eV) - 0.1670170E+00 ( 4.545eV) - 0.1531038E+00 ( 4.166eV) - 0.1111302E+00 ( 3.024eV) - -0.3771360E-01 ( -1.026eV) - -0.8529736E-01 ( -2.321eV) - -0.1194092E+00 ( -3.249eV) - -0.1315546E+00 ( -3.580eV) - -0.1601366E+00 ( -4.358eV) - -0.1744335E+00 ( -4.747eV) - -0.1799289E+00 ( -4.896eV) - -0.2216763E+00 ( -6.032eV) - -0.2593445E+00 ( -7.057eV) - -0.2968234E+00 ( -8.077eV) - -0.3145610E+00 ( -8.560eV) - -0.4106417E+00 ( -11.174eV) - - Total PSPW energy : -0.2087656248E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316300E+01 - main loop : 0.872336E+01 - epilogue : 0.364811E-01 - total : 0.119228E+02 - cputime/step: 0.155774E+00 ( 56 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.696642E-01 0.124400E-02 - dot products : 0.167435E+01 0.298991E-01 - geodesic : 0.159606E+01 0.285011E-01 - ffm_dgemm : 0.297919E+00 0.531999E-02 - fmf_dgemm : 0.119341E+01 0.213108E-01 - m_diagonalize : 0.286560E-01 0.511714E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.200194E+00 0.357490E-02 - local pseudopotentials : 0.666142E-03 0.118954E-04 - non-local pseudopotentials : 0.215651E+01 0.385092E-01 - hartree potentials : 0.825334E-02 0.147381E-03 - ion-ion interaction : 0.897173E+00 0.160209E-01 - structure factors : 0.697558E-01 0.124564E-02 - phase factors : 0.560284E-04 0.100051E-05 - masking and packing : 0.275343E+00 0.491684E-02 - queue fft : 0.259566E+01 0.463511E-01 - queue fft (serial) : 0.142306E+01 0.254118E-01 - queue fft (message passing): 0.968420E+00 0.172932E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:02:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:02:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995903994390 48.00000000000000 4.0960056097105735E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.870 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.963 - alpha= 90.348 beta= 95.159 gamma= 90.913 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62806886 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:02:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087607925E+03 -0.17615E-06 0.18770E-04 - 20 -0.2087607928E+03 -0.29127E-08 0.12569E-07 - 30 -0.2087607928E+03 -0.89182E-09 0.58436E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087607928E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2307986819E+02 ( 0.48083E+00/electron) - hartree energy : 0.4698743531E+02 ( 0.97890E+00/electron) - exc-corr energy : -0.5265519775E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002925723E+03 ( -0.95377E+01/ion) - - kinetic (planewave) : 0.1486764197E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1472240342E+03 ( -0.30672E+01/electron) - V_nl (planewave) : -0.4252843533E+01 ( -0.88601E-01/electron) - V_Coul (planewave) : 0.9397487062E+02 ( 0.19578E+01/electron) - V_xc. (planewave) : -0.6809454435E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8447644338E+00 - - orbital energies: - 0.6613621E+00 ( 17.997eV) - 0.6081042E+00 ( 16.547eV) - 0.5942094E+00 ( 16.169eV) - 0.5733280E+00 ( 15.601eV) - 0.5706666E+00 ( 15.529eV) - 0.5396896E+00 ( 14.686eV) - 0.5362730E+00 ( 14.593eV) - 0.5166891E+00 ( 14.060eV) - 0.5094604E+00 ( 13.863eV) - 0.5044401E+00 ( 13.727eV) - 0.4756319E+00 ( 12.943eV) - 0.4714278E+00 ( 12.828eV) - 0.4672681E+00 ( 12.715eV) - 0.4462379E+00 ( 12.143eV) - 0.4330290E+00 ( 11.783eV) - 0.4174838E+00 ( 11.360eV) - 0.4173482E+00 ( 11.357eV) - 0.4061216E+00 ( 11.051eV) - 0.3813398E+00 ( 10.377eV) - 0.3744311E+00 ( 10.189eV) - 0.3546921E+00 ( 9.652eV) - 0.3486450E+00 ( 9.487eV) - 0.3309271E+00 ( 9.005eV) - 0.3203143E+00 ( 8.716eV) - 0.3093734E+00 ( 8.419eV) - 0.2992721E+00 ( 8.144eV) - 0.2934877E+00 ( 7.986eV) - 0.2635631E+00 ( 7.172eV) - 0.2629255E+00 ( 7.155eV) - 0.2185427E+00 ( 5.947eV) - 0.2178705E+00 ( 5.929eV) - 0.1921554E+00 ( 5.229eV) - 0.1818403E+00 ( 4.948eV) - 0.1671946E+00 ( 4.550eV) - 0.1532769E+00 ( 4.171eV) - 0.1113223E+00 ( 3.029eV) - -0.3774524E-01 ( -1.027eV) - -0.8517030E-01 ( -2.318eV) - -0.1192719E+00 ( -3.246eV) - -0.1314996E+00 ( -3.578eV) - -0.1600237E+00 ( -4.355eV) - -0.1742701E+00 ( -4.742eV) - -0.1796632E+00 ( -4.889eV) - -0.2216170E+00 ( -6.031eV) - -0.2591242E+00 ( -7.051eV) - -0.2966565E+00 ( -8.072eV) - -0.3144544E+00 ( -8.557eV) - -0.4105144E+00 ( -11.171eV) - - Total PSPW energy : -0.2087607928E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311822E+01 - main loop : 0.855797E+01 - epilogue : 0.366271E-01 - total : 0.117128E+02 - cputime/step: 0.152821E+00 ( 56 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.713341E-01 0.127382E-02 - dot products : 0.153747E+01 0.274548E-01 - geodesic : 0.144632E+01 0.258272E-01 - ffm_dgemm : 0.296301E+00 0.529109E-02 - fmf_dgemm : 0.121157E+01 0.216351E-01 - m_diagonalize : 0.276284E-01 0.493365E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.200612E+00 0.358235E-02 - local pseudopotentials : 0.586987E-03 0.104819E-04 - non-local pseudopotentials : 0.211623E+01 0.377899E-01 - hartree potentials : 0.769377E-02 0.137389E-03 - ion-ion interaction : 0.898530E+00 0.160452E-01 - structure factors : 0.690084E-01 0.123229E-02 - phase factors : 0.629425E-04 0.112397E-05 - masking and packing : 0.293387E+00 0.523906E-02 - queue fft : 0.266244E+01 0.475436E-01 - queue fft (serial) : 0.144171E+01 0.257449E-01 - queue fft (message passing): 0.101322E+01 0.180932E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:03:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:04 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.870 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.963 - alpha= 90.348 beta= 95.159 gamma= 90.913 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62806886 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087608096E+03 -0.30638E-08 0.57712E-06 - 20 -0.2087608096E+03 -0.87884E-09 0.87234E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087608096E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2307979234E+02 ( 0.48083E+00/electron) - hartree energy : 0.4698778618E+02 ( 0.97891E+00/electron) - exc-corr energy : -0.5265518960E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002921620E+03 ( -0.95377E+01/ion) - - kinetic (planewave) : 0.1486763881E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1472246890E+03 ( -0.30672E+01/electron) - V_nl (planewave) : -0.4252943310E+01 ( -0.88603E-01/electron) - V_Coul (planewave) : 0.9397557235E+02 ( 0.19578E+01/electron) - V_xc. (planewave) : -0.6809453585E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8447649110E+00 - - orbital energies: - 0.6613552E+00 ( 17.997eV) - 0.6080941E+00 ( 16.547eV) - 0.5942018E+00 ( 16.169eV) - 0.5733196E+00 ( 15.601eV) - 0.5706643E+00 ( 15.529eV) - 0.5396924E+00 ( 14.686eV) - 0.5362750E+00 ( 14.593eV) - 0.5166893E+00 ( 14.060eV) - 0.5094532E+00 ( 13.863eV) - 0.5044342E+00 ( 13.726eV) - 0.4756237E+00 ( 12.942eV) - 0.4714292E+00 ( 12.828eV) - 0.4672748E+00 ( 12.715eV) - 0.4462352E+00 ( 12.143eV) - 0.4330272E+00 ( 11.783eV) - 0.4174886E+00 ( 11.361eV) - 0.4173548E+00 ( 11.357eV) - 0.4061252E+00 ( 11.051eV) - 0.3813432E+00 ( 10.377eV) - 0.3744396E+00 ( 10.189eV) - 0.3546919E+00 ( 9.652eV) - 0.3486424E+00 ( 9.487eV) - 0.3309342E+00 ( 9.005eV) - 0.3203141E+00 ( 8.716eV) - 0.3093656E+00 ( 8.418eV) - 0.2992676E+00 ( 8.144eV) - 0.2934916E+00 ( 7.986eV) - 0.2635651E+00 ( 7.172eV) - 0.2629265E+00 ( 7.155eV) - 0.2185486E+00 ( 5.947eV) - 0.2178651E+00 ( 5.928eV) - 0.1921615E+00 ( 5.229eV) - 0.1818599E+00 ( 4.949eV) - 0.1671855E+00 ( 4.549eV) - 0.1532633E+00 ( 4.171eV) - 0.1113115E+00 ( 3.029eV) - -0.3775088E-01 ( -1.027eV) - -0.8516721E-01 ( -2.318eV) - -0.1192764E+00 ( -3.246eV) - -0.1315028E+00 ( -3.578eV) - -0.1600210E+00 ( -4.354eV) - -0.1742711E+00 ( -4.742eV) - -0.1796634E+00 ( -4.889eV) - -0.2216152E+00 ( -6.031eV) - -0.2591207E+00 ( -7.051eV) - -0.2966516E+00 ( -8.072eV) - -0.3144600E+00 ( -8.557eV) - -0.4105184E+00 ( -11.171eV) - - Total PSPW energy : -0.2087608096E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223328E+00 - main loop : 0.502602E+01 - epilogue : 0.357471E-01 - total : 0.528509E+01 - cputime/step: 0.162130E+00 ( 31 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.395682E-01 0.127639E-02 - dot products : 0.925290E+00 0.298481E-01 - geodesic : 0.875176E+00 0.282315E-01 - ffm_dgemm : 0.164378E+00 0.530251E-02 - fmf_dgemm : 0.665556E+00 0.214696E-01 - m_diagonalize : 0.154719E-01 0.499095E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.110579E+00 0.356706E-02 - local pseudopotentials : 0.578165E-03 0.186505E-04 - non-local pseudopotentials : 0.124197E+01 0.400636E-01 - hartree potentials : 0.449991E-02 0.145158E-03 - ion-ion interaction : 0.596800E+00 0.192516E-01 - structure factors : 0.442109E-01 0.142616E-02 - phase factors : 0.689030E-04 0.222268E-05 - masking and packing : 0.158024E+00 0.509754E-02 - queue fft : 0.145356E+01 0.468890E-01 - queue fft (serial) : 0.792957E+00 0.255793E-01 - queue fft (message passing): 0.545381E+00 0.175929E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:03:09 2011 <<< -warning: line search wanted E= -208.766559 found E= -208.758228 Giving up search, set alpha= 0.00 - - -------- - Step 56 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00441461 5.25272605 2.98946146 - 2 Si 14.0000 4.23151109 5.58479699 7.19712474 - 3 Si 14.0000 1.13532304 9.62193597 4.39266159 - 4 Si 14.0000 4.10060267 1.21558707 5.79392461 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94919699 7.90857281 8.85568775 - 7 Mg 12.0000 4.28672872 2.92895023 1.33089845 - 8 O 8.0000 0.65402532 8.26437676 1.71518283 - 9 O 8.0000 4.58190038 2.57314628 8.47140336 - 10 O 8.0000 3.55371934 6.70212888 3.93230628 - 11 O 8.0000 1.68220636 4.13539416 6.25427991 - 12 O 8.0000 1.67875222 4.52403922 0.16774212 - 13 O 8.0000 3.55717348 6.31348382 10.01884407 - 14 O 8.0000 1.68102350 1.39617415 2.66679230 - 15 O 8.0000 3.55490220 9.44134889 7.51979390 - 16 O 8.0000 4.58524060 10.49894013 3.44819411 - 17 O 8.0000 0.65068510 0.33858291 6.73839208 - 18 O 8.0000 -0.01706018 7.25174837 5.80368314 - 19 O 8.0000 5.25298588 3.58577467 4.38290306 - 20 H 1.0000 4.41356337 8.16137043 3.46490498 - 21 H 1.0000 0.82236234 2.67615261 6.72168121 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.871 > - a= 6.642 b= 10.990 c= 9.964 - alpha= 90.348 beta= 95.158 gamma= 90.913 - omega= 724.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.871 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.964 - alpha= 90.348 beta= 95.158 gamma= 90.913 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62805161 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087660921E+03 -0.94468E-07 0.98661E-05 - 20 -0.2087660922E+03 -0.16336E-08 0.57094E-08 - 30 -0.2087660922E+03 -0.72517E-09 0.16400E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087660922E+03 ( -0.99412E+01/ion) - total orbital energy: 0.2307474555E+02 ( 0.48072E+00/electron) - hartree energy : 0.4699511080E+02 ( 0.97906E+00/electron) - exc-corr energy : -0.5265530715E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002851529E+03 ( -0.95374E+01/ion) - - kinetic (planewave) : 0.1486855982E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1472463420E+03 ( -0.30676E+01/electron) - V_nl (planewave) : -0.4259999179E+01 ( -0.88750E-01/electron) - V_Coul (planewave) : 0.9399022160E+02 ( 0.19581E+01/electron) - V_xc. (planewave) : -0.6809473306E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8448084695E+00 - - orbital energies: - 0.6612284E+00 ( 17.993eV) - 0.6081499E+00 ( 16.549eV) - 0.5941600E+00 ( 16.168eV) - 0.5733340E+00 ( 15.601eV) - 0.5708137E+00 ( 15.533eV) - 0.5395858E+00 ( 14.683eV) - 0.5361530E+00 ( 14.590eV) - 0.5165008E+00 ( 14.055eV) - 0.5092426E+00 ( 13.857eV) - 0.5043903E+00 ( 13.725eV) - 0.4755613E+00 ( 12.941eV) - 0.4712483E+00 ( 12.823eV) - 0.4672145E+00 ( 12.714eV) - 0.4461462E+00 ( 12.140eV) - 0.4329803E+00 ( 11.782eV) - 0.4174020E+00 ( 11.358eV) - 0.4172373E+00 ( 11.354eV) - 0.4060521E+00 ( 11.049eV) - 0.3812562E+00 ( 10.375eV) - 0.3743811E+00 ( 10.188eV) - 0.3546275E+00 ( 9.650eV) - 0.3485901E+00 ( 9.486eV) - 0.3308699E+00 ( 9.003eV) - 0.3202363E+00 ( 8.714eV) - 0.3092724E+00 ( 8.416eV) - 0.2991205E+00 ( 8.140eV) - 0.2934436E+00 ( 7.985eV) - 0.2635231E+00 ( 7.171eV) - 0.2628792E+00 ( 7.153eV) - 0.2185046E+00 ( 5.946eV) - 0.2178417E+00 ( 5.928eV) - 0.1921000E+00 ( 5.227eV) - 0.1817930E+00 ( 4.947eV) - 0.1671365E+00 ( 4.548eV) - 0.1532453E+00 ( 4.170eV) - 0.1112484E+00 ( 3.027eV) - -0.3767400E-01 ( -1.025eV) - -0.8515446E-01 ( -2.317eV) - -0.1192569E+00 ( -3.245eV) - -0.1314941E+00 ( -3.578eV) - -0.1600493E+00 ( -4.355eV) - -0.1742794E+00 ( -4.742eV) - -0.1797201E+00 ( -4.890eV) - -0.2216042E+00 ( -6.030eV) - -0.2591637E+00 ( -7.052eV) - -0.2966971E+00 ( -8.074eV) - -0.3144681E+00 ( -8.557eV) - -0.4105359E+00 ( -11.171eV) - - Total PSPW energy : -0.2087660922E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00192 0.00485 -0.00888 ) - 2 Si ( -0.00192 -0.00485 0.00888 ) - 3 Si ( 0.01119 -0.00650 -0.06233 ) - 4 Si ( -0.01119 0.00650 0.06233 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00853 -0.02509 0.01311 ) - 7 Mg ( 0.00853 0.02509 -0.01311 ) - 8 O ( 0.00426 0.00022 0.02308 ) - 9 O ( -0.00426 -0.00022 -0.02308 ) - 10 O ( -0.00733 0.02295 0.01569 ) - 11 O ( 0.00733 -0.02295 -0.01569 ) - 12 O ( -0.03398 0.01034 0.03115 ) - 13 O ( 0.03398 -0.01034 -0.03115 ) - 14 O ( -0.00270 -0.02697 -0.00729 ) - 15 O ( 0.00270 0.02697 0.00729 ) - 16 O ( 0.02854 -0.02445 -0.00253 ) - 17 O ( -0.02854 0.02445 0.00253 ) - 18 O ( 0.00430 0.01128 -0.01545 ) - 19 O ( -0.00430 -0.01128 0.01545 ) - 20 H ( 0.01494 -0.00266 -0.03535 ) - 21 H ( -0.01494 0.00266 0.03535 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.159451E+00 - |F|/nion = 0.759291E-02 - max|Fatom|= 0.636582E-01 ( 3.273eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03645 0.04172 -0.01752 ) - ( 0.05690 -0.01979 -0.06206 ) - ( -0.00449 -0.05345 0.11472 ) - =================================================== - |S| = 0.16400E+00 - pressure = 0.195E-01 au - = 0.574E+01 Mbar - = 0.574E+03 GPa - = 0.566E+07 atm - - - dE/da = -0.03733 - dE/db = -0.01995 - dE/dc = 0.11646 - dE/dalpha = 0.61071 - dE/dbeta = 0.01863 - dE/dgamma = -0.37472 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311086E+01 - main loop : 0.127162E+02 - epilogue : 0.408020E-01 - total : 0.158678E+02 - cputime/step: 0.249336E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.906436E-01 0.177733E-02 - dot products : 0.169554E+01 0.332459E-01 - geodesic : 0.144650E+01 0.283628E-01 - ffm_dgemm : 0.285768E+00 0.560329E-02 - fmf_dgemm : 0.111496E+01 0.218619E-01 - m_diagonalize : 0.262718E-01 0.515134E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183094E+00 0.359008E-02 - local pseudopotentials : 0.454497E-02 0.891171E-04 - non-local pseudopotentials : 0.224232E+01 0.439670E-01 - hartree potentials : 0.718856E-02 0.140952E-03 - ion-ion interaction : 0.185099E+01 0.362938E-01 - structure factors : 0.819762E-01 0.160738E-02 - phase factors : 0.579357E-04 0.113599E-05 - masking and packing : 0.286868E+00 0.562487E-02 - queue fft : 0.244214E+01 0.478852E-01 - queue fft (serial) : 0.132327E+01 0.259464E-01 - queue fft (message passing): 0.931262E+00 0.182600E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:03:25 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 56 -208.76609223 -1.6D-04 0.63002 0.18618 0.00011 0.00090 4365.1 - ok ok - - Restricting overall step due to large component. alpha= 0.54 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99884436749674 48.00000000000000 1.1556325032628934E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.087 0.313 > - a2=< -0.039 10.997 0.008 > - a3=< -1.360 -0.063 9.746 > - reciprocal: b1=< 0.940 0.003 0.131 > - b2=< 0.007 0.571 0.005 > - b3=< -0.030 -0.001 0.640 > - lattice: a= 6.647 b= 10.997 c= 9.841 - alpha= 90.295 beta= 95.244 gamma= 90.956 - omega= 716.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63036730 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086772990E+03 -0.14880E-03 0.18829E-01 - 20 -0.2086775864E+03 -0.26038E-05 0.10964E-04 - 30 -0.2086775918E+03 -0.57887E-07 0.13384E-06 - 40 -0.2086775920E+03 -0.16359E-08 0.27188E-08 - 50 -0.2086775920E+03 -0.86101E-09 0.14328E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:03:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2086775920E+03 ( -0.99370E+01/ion) - total orbital energy: 0.2363431975E+02 ( 0.49238E+00/electron) - hartree energy : 0.4644105321E+02 ( 0.96752E+00/electron) - exc-corr energy : -0.5276149848E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2013400409E+03 ( -0.95876E+01/ion) - - kinetic (planewave) : 0.1490528195E+03 ( 0.31053E+01/electron) - V_local (planewave) : -0.1458556943E+03 ( -0.30387E+01/electron) - V_nl (planewave) : -0.4214231043E+01 ( -0.87796E-01/electron) - V_Coul (planewave) : 0.9288210642E+02 ( 0.19350E+01/electron) - V_xc. (planewave) : -0.6823068083E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8414366140E+00 - - orbital energies: - 0.6638190E+00 ( 18.064eV) - 0.6147896E+00 ( 16.729eV) - 0.6008773E+00 ( 16.351eV) - 0.5802117E+00 ( 15.788eV) - 0.5753542E+00 ( 15.656eV) - 0.5470103E+00 ( 14.885eV) - 0.5441950E+00 ( 14.808eV) - 0.5248769E+00 ( 14.283eV) - 0.5194971E+00 ( 14.136eV) - 0.5102670E+00 ( 13.885eV) - 0.4813773E+00 ( 13.099eV) - 0.4791766E+00 ( 13.039eV) - 0.4734284E+00 ( 12.883eV) - 0.4532525E+00 ( 12.334eV) - 0.4382290E+00 ( 11.925eV) - 0.4286211E+00 ( 11.663eV) - 0.4231143E+00 ( 11.514eV) - 0.4127905E+00 ( 11.233eV) - 0.3870042E+00 ( 10.531eV) - 0.3781430E+00 ( 10.290eV) - 0.3630914E+00 ( 9.880eV) - 0.3547132E+00 ( 9.652eV) - 0.3381855E+00 ( 9.203eV) - 0.3253344E+00 ( 8.853eV) - 0.3177474E+00 ( 8.646eV) - 0.3040873E+00 ( 8.275eV) - 0.2979741E+00 ( 8.108eV) - 0.2693693E+00 ( 7.330eV) - 0.2676975E+00 ( 7.284eV) - 0.2241374E+00 ( 6.099eV) - 0.2211648E+00 ( 6.018eV) - 0.1980113E+00 ( 5.388eV) - 0.1863610E+00 ( 5.071eV) - 0.1727617E+00 ( 4.701eV) - 0.1598279E+00 ( 4.349eV) - 0.1163349E+00 ( 3.166eV) - -0.3739118E-01 ( -1.017eV) - -0.7944493E-01 ( -2.162eV) - -0.1130568E+00 ( -3.076eV) - -0.1300130E+00 ( -3.538eV) - -0.1569778E+00 ( -4.272eV) - -0.1683469E+00 ( -4.581eV) - -0.1710052E+00 ( -4.653eV) - -0.2195443E+00 ( -5.974eV) - -0.2510244E+00 ( -6.831eV) - -0.2911486E+00 ( -7.923eV) - -0.3114808E+00 ( -8.476eV) - -0.4062400E+00 ( -11.054eV) - - Total PSPW energy : -0.2086775920E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313263E+01 - main loop : 0.146909E+02 - epilogue : 0.366111E-01 - total : 0.178601E+02 - cputime/step: 0.153030E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.120078E+00 0.125081E-02 - dot products : 0.269834E+01 0.281077E-01 - geodesic : 0.277507E+01 0.289070E-01 - ffm_dgemm : 0.537925E+00 0.560339E-02 - fmf_dgemm : 0.211241E+01 0.220043E-01 - m_diagonalize : 0.511651E-01 0.532970E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344665E+00 0.359026E-02 - local pseudopotentials : 0.662088E-03 0.689675E-05 - non-local pseudopotentials : 0.338737E+01 0.352851E-01 - hartree potentials : 0.130022E-01 0.135439E-03 - ion-ion interaction : 0.149940E+01 0.156187E-01 - structure factors : 0.109954E+00 0.114536E-02 - phase factors : 0.579357E-04 0.603497E-06 - masking and packing : 0.504039E+00 0.525041E-02 - queue fft : 0.460610E+01 0.479802E-01 - queue fft (serial) : 0.249112E+01 0.259492E-01 - queue fft (message passing): 0.177064E+01 0.184442E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:03:43 2011 <<< - Line search: - step= 0.54 grad=-4.4D-02 hess= 3.9D-01 energy= -208.677592 mode=bracket - new step= 0.06 predicted energy= -208.767357 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:03:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.991 0.004 > - a3=< -1.362 -0.068 9.857 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.991 c= 9.951 - alpha= 90.342 beta= 95.167 gamma= 90.918 - omega= 723.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62830766 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:03:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087566370E+03 -0.13511E-03 0.15298E-01 - 20 -0.2087568958E+03 -0.24593E-05 0.10051E-04 - 30 -0.2087569010E+03 -0.60168E-07 0.13881E-06 - 40 -0.2087569011E+03 -0.18266E-08 0.30344E-08 - 50 -0.2087569012E+03 -0.72937E-09 0.30631E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087569012E+03 ( -0.99408E+01/ion) - total orbital energy: 0.2313374564E+02 ( 0.48195E+00/electron) - hartree energy : 0.4693542833E+02 ( 0.97782E+00/electron) - exc-corr energy : -0.5266641317E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.2003977571E+03 ( -0.95428E+01/ion) - - kinetic (planewave) : 0.1487211076E+03 ( 0.30984E+01/electron) - V_local (planewave) : -0.1470965913E+03 ( -0.30645E+01/electron) - V_nl (planewave) : -0.4252675596E+01 ( -0.88597E-01/electron) - V_Coul (planewave) : 0.9387085667E+02 ( 0.19556E+01/electron) - V_xc. (planewave) : -0.6810895179E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8444488076E+00 - - orbital energies: - 0.6616730E+00 ( 18.005eV) - 0.6087097E+00 ( 16.564eV) - 0.5949049E+00 ( 16.188eV) - 0.5739752E+00 ( 15.619eV) - 0.5710707E+00 ( 15.540eV) - 0.5403556E+00 ( 14.704eV) - 0.5370697E+00 ( 14.615eV) - 0.5174193E+00 ( 14.080eV) - 0.5101786E+00 ( 13.883eV) - 0.5050470E+00 ( 13.743eV) - 0.4760957E+00 ( 12.955eV) - 0.4721024E+00 ( 12.847eV) - 0.4678419E+00 ( 12.731eV) - 0.4468537E+00 ( 12.160eV) - 0.4335829E+00 ( 11.798eV) - 0.4182817E+00 ( 11.382eV) - 0.4179227E+00 ( 11.372eV) - 0.4068107E+00 ( 11.070eV) - 0.3819382E+00 ( 10.393eV) - 0.3748552E+00 ( 10.200eV) - 0.3554231E+00 ( 9.672eV) - 0.3491910E+00 ( 9.502eV) - 0.3315966E+00 ( 9.023eV) - 0.3208782E+00 ( 8.732eV) - 0.3102176E+00 ( 8.442eV) - 0.2997071E+00 ( 8.156eV) - 0.2939900E+00 ( 8.000eV) - 0.2641989E+00 ( 7.189eV) - 0.2634816E+00 ( 7.170eV) - 0.2189772E+00 ( 5.959eV) - 0.2182392E+00 ( 5.939eV) - 0.1926897E+00 ( 5.243eV) - 0.1822746E+00 ( 4.960eV) - 0.1678250E+00 ( 4.567eV) - 0.1539666E+00 ( 4.190eV) - 0.1118544E+00 ( 3.044eV) - -0.3770129E-01 ( -1.026eV) - -0.8460995E-01 ( -2.302eV) - -0.1186311E+00 ( -3.228eV) - -0.1313145E+00 ( -3.573eV) - -0.1596929E+00 ( -4.345eV) - -0.1736299E+00 ( -4.725eV) - -0.1787619E+00 ( -4.864eV) - -0.2214052E+00 ( -6.025eV) - -0.2583278E+00 ( -7.030eV) - -0.2960936E+00 ( -8.057eV) - -0.3141054E+00 ( -8.547eV) - -0.4100534E+00 ( -11.158eV) - - Total PSPW energy : -0.2087569012E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310930E+01 - main loop : 0.152184E+02 - epilogue : 0.370321E-01 - total : 0.183647E+02 - cputime/step: 0.155289E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.119704E+00 0.122147E-02 - dot products : 0.289890E+01 0.295806E-01 - geodesic : 0.288597E+01 0.294487E-01 - ffm_dgemm : 0.543126E+00 0.554210E-02 - fmf_dgemm : 0.215645E+01 0.220045E-01 - m_diagonalize : 0.504024E-01 0.514310E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.349928E+00 0.357070E-02 - local pseudopotentials : 0.579834E-03 0.591667E-05 - non-local pseudopotentials : 0.373075E+01 0.380689E-01 - hartree potentials : 0.137413E-01 0.140217E-03 - ion-ion interaction : 0.150111E+01 0.153174E-01 - structure factors : 0.118300E+00 0.120714E-02 - phase factors : 0.700951E-04 0.715256E-06 - masking and packing : 0.482965E+00 0.492822E-02 - queue fft : 0.459738E+01 0.469120E-01 - queue fft (serial) : 0.250813E+01 0.255932E-01 - queue fft (message passing): 0.173053E+01 0.176584E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:04:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.867 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.961 - alpha= 90.346 beta= 95.161 gamma= 90.914 - omega= 724.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62811585 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087612544E+03 -0.11159E-05 0.12380E-03 - 20 -0.2087612564E+03 -0.20628E-07 0.72034E-07 - 30 -0.2087612565E+03 -0.57294E-09 0.11901E-08 - 40 -0.2087612565E+03 -0.27991E-09 0.18072E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087612565E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2309017860E+02 ( 0.48105E+00/electron) - hartree energy : 0.4697816178E+02 ( 0.97871E+00/electron) - exc-corr energy : -0.5265761912E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2003133192E+03 ( -0.95387E+01/ion) - - kinetic (planewave) : 0.1486888250E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1472019841E+03 ( -0.30667E+01/electron) - V_nl (planewave) : -0.4255320796E+01 ( -0.88653E-01/electron) - V_Coul (planewave) : 0.9395632356E+02 ( 0.19574E+01/electron) - V_xc. (planewave) : -0.6809766500E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447080431E+00 - - orbital energies: - 0.6614189E+00 ( 17.998eV) - 0.6082422E+00 ( 16.551eV) - 0.5943443E+00 ( 16.173eV) - 0.5734591E+00 ( 15.605eV) - 0.5707595E+00 ( 15.531eV) - 0.5398148E+00 ( 14.689eV) - 0.5364287E+00 ( 14.597eV) - 0.5167851E+00 ( 14.063eV) - 0.5095998E+00 ( 13.867eV) - 0.5045482E+00 ( 13.730eV) - 0.4757360E+00 ( 12.946eV) - 0.4715661E+00 ( 12.832eV) - 0.4673819E+00 ( 12.718eV) - 0.4463613E+00 ( 12.146eV) - 0.4331063E+00 ( 11.786eV) - 0.4175684E+00 ( 11.363eV) - 0.4175276E+00 ( 11.362eV) - 0.4062261E+00 ( 11.054eV) - 0.3814345E+00 ( 10.379eV) - 0.3745040E+00 ( 10.191eV) - 0.3548318E+00 ( 9.656eV) - 0.3487452E+00 ( 9.490eV) - 0.3310509E+00 ( 9.008eV) - 0.3203943E+00 ( 8.718eV) - 0.3095366E+00 ( 8.423eV) - 0.2993555E+00 ( 8.146eV) - 0.2935670E+00 ( 7.988eV) - 0.2636739E+00 ( 7.175eV) - 0.2630096E+00 ( 7.157eV) - 0.2186321E+00 ( 5.949eV) - 0.2179369E+00 ( 5.930eV) - 0.1922665E+00 ( 5.232eV) - 0.1819180E+00 ( 4.950eV) - 0.1672991E+00 ( 4.552eV) - 0.1534092E+00 ( 4.175eV) - 0.1114331E+00 ( 3.032eV) - -0.3772596E-01 ( -1.027eV) - -0.8504774E-01 ( -2.314eV) - -0.1191310E+00 ( -3.242eV) - -0.1314546E+00 ( -3.577eV) - -0.1599529E+00 ( -4.353eV) - -0.1741387E+00 ( -4.739eV) - -0.1794768E+00 ( -4.884eV) - -0.2215692E+00 ( -6.029eV) - -0.2589551E+00 ( -7.047eV) - -0.2965361E+00 ( -8.069eV) - -0.3143801E+00 ( -8.555eV) - -0.4104152E+00 ( -11.168eV) - - Total PSPW energy : -0.2087612565E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311026E+01 - main loop : 0.112458E+02 - epilogue : 0.360980E-01 - total : 0.143921E+02 - cputime/step: 0.158391E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.892353E-01 0.125684E-02 - dot products : 0.209412E+01 0.294947E-01 - geodesic : 0.214040E+01 0.301465E-01 - ffm_dgemm : 0.398490E+00 0.561253E-02 - fmf_dgemm : 0.160254E+01 0.225710E-01 - m_diagonalize : 0.370309E-01 0.521562E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254582E+00 0.358566E-02 - local pseudopotentials : 0.672817E-03 0.947630E-05 - non-local pseudopotentials : 0.270099E+01 0.380422E-01 - hartree potentials : 0.998878E-02 0.140687E-03 - ion-ion interaction : 0.119702E+01 0.168594E-01 - structure factors : 0.891242E-01 0.125527E-02 - phase factors : 0.660419E-04 0.930168E-06 - masking and packing : 0.363845E+00 0.512458E-02 - queue fft : 0.337385E+01 0.475190E-01 - queue fft (serial) : 0.182506E+01 0.257050E-01 - queue fft (message passing): 0.128374E+01 0.180808E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:04:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.874 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.968 - alpha= 90.349 beta= 95.156 gamma= 90.912 - omega= 724.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62798722 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087654553E+03 -0.58506E-06 0.60096E-04 - 20 -0.2087654564E+03 -0.10351E-07 0.47316E-07 - 30 -0.2087654564E+03 -0.73192E-09 0.46811E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087654564E+03 ( -0.99412E+01/ion) - total orbital energy: 0.2306045345E+02 ( 0.48043E+00/electron) - hartree energy : 0.4700739190E+02 ( 0.97932E+00/electron) - exc-corr energy : -0.5265196227E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2002569765E+03 ( -0.95360E+01/ion) - - kinetic (planewave) : 0.1486684448E+03 ( 0.30973E+01/electron) - V_local (planewave) : -0.1472758359E+03 ( -0.30682E+01/electron) - V_nl (planewave) : -0.4256518574E+01 ( -0.88677E-01/electron) - V_Coul (planewave) : 0.9401478379E+02 ( 0.19586E+01/electron) - V_xc. (planewave) : -0.6809042073E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8448866975E+00 - - orbital energies: - 0.6611489E+00 ( 17.991eV) - 0.6079634E+00 ( 16.544eV) - 0.5939790E+00 ( 16.163eV) - 0.5731581E+00 ( 15.597eV) - 0.5706864E+00 ( 15.529eV) - 0.5394091E+00 ( 14.678eV) - 0.5359380E+00 ( 14.584eV) - 0.5163635E+00 ( 14.051eV) - 0.5090543E+00 ( 13.852eV) - 0.5042409E+00 ( 13.721eV) - 0.4754207E+00 ( 12.937eV) - 0.4710557E+00 ( 12.818eV) - 0.4670523E+00 ( 12.709eV) - 0.4459811E+00 ( 12.136eV) - 0.4328706E+00 ( 11.779eV) - 0.4172811E+00 ( 11.355eV) - 0.4169865E+00 ( 11.347eV) - 0.4059020E+00 ( 11.045eV) - 0.3811219E+00 ( 10.371eV) - 0.3742706E+00 ( 10.185eV) - 0.3544384E+00 ( 9.645eV) - 0.3484521E+00 ( 9.482eV) - 0.3306934E+00 ( 8.999eV) - 0.3201235E+00 ( 8.711eV) - 0.3090554E+00 ( 8.410eV) - 0.2990064E+00 ( 8.136eV) - 0.2933288E+00 ( 7.982eV) - 0.2633676E+00 ( 7.167eV) - 0.2627589E+00 ( 7.150eV) - 0.2183766E+00 ( 5.942eV) - 0.2177498E+00 ( 5.925eV) - 0.1919460E+00 ( 5.223eV) - 0.1816710E+00 ( 4.944eV) - 0.1669962E+00 ( 4.544eV) - 0.1530716E+00 ( 4.165eV) - 0.1111027E+00 ( 3.023eV) - -0.3770177E-01 ( -1.026eV) - -0.8532647E-01 ( -2.322eV) - -0.1194468E+00 ( -3.250eV) - -0.1315571E+00 ( -3.580eV) - -0.1601501E+00 ( -4.358eV) - -0.1744621E+00 ( -4.747eV) - -0.1799769E+00 ( -4.897eV) - -0.2216760E+00 ( -6.032eV) - -0.2593958E+00 ( -7.059eV) - -0.2968630E+00 ( -8.078eV) - -0.3145711E+00 ( -8.560eV) - -0.4106692E+00 ( -11.175eV) - - Total PSPW energy : -0.2087654564E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310919E+01 - main loop : 0.929175E+01 - epilogue : 0.406899E-01 - total : 0.124416E+02 - cputime/step: 0.152324E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.777833E-01 0.127514E-02 - dot products : 0.168023E+01 0.275448E-01 - geodesic : 0.168914E+01 0.276908E-01 - ffm_dgemm : 0.352628E+00 0.578079E-02 - fmf_dgemm : 0.137638E+01 0.225637E-01 - m_diagonalize : 0.330517E-01 0.541832E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219179E+00 0.359310E-02 - local pseudopotentials : 0.739813E-03 0.121281E-04 - non-local pseudopotentials : 0.216902E+01 0.355577E-01 - hartree potentials : 0.840187E-02 0.137736E-03 - ion-ion interaction : 0.906421E+00 0.148594E-01 - structure factors : 0.697877E-01 0.114406E-02 - phase factors : 0.619888E-04 0.101621E-05 - masking and packing : 0.332456E+00 0.545010E-02 - queue fft : 0.293185E+01 0.480631E-01 - queue fft (serial) : 0.157519E+01 0.258227E-01 - queue fft (message passing): 0.113176E+01 0.185534E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:04:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995902449543 47.99999999999999 4.0975504568052656E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.867 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.961 - alpha= 90.346 beta= 95.161 gamma= 90.914 - omega= 724.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62811585 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087612718E+03 -0.47178E-06 0.55151E-04 - 20 -0.2087612727E+03 -0.80444E-08 0.36087E-07 - 30 -0.2087612727E+03 -0.91346E-09 0.32286E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087612727E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2309013981E+02 ( 0.48104E+00/electron) - hartree energy : 0.4697839672E+02 ( 0.97872E+00/electron) - exc-corr energy : -0.5265759903E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2003130575E+03 ( -0.95387E+01/ion) - - kinetic (planewave) : 0.1486887307E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1472023520E+03 ( -0.30667E+01/electron) - V_nl (planewave) : -0.4255391540E+01 ( -0.88654E-01/electron) - V_Coul (planewave) : 0.9395679343E+02 ( 0.19574E+01/electron) - V_xc. (planewave) : -0.6809764074E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447082055E+00 - - orbital energies: - 0.6614118E+00 ( 17.998eV) - 0.6082320E+00 ( 16.551eV) - 0.5943357E+00 ( 16.173eV) - 0.5734505E+00 ( 15.605eV) - 0.5707564E+00 ( 15.531eV) - 0.5398181E+00 ( 14.689eV) - 0.5364313E+00 ( 14.597eV) - 0.5167859E+00 ( 14.063eV) - 0.5095941E+00 ( 13.867eV) - 0.5045441E+00 ( 13.729eV) - 0.4757279E+00 ( 12.945eV) - 0.4715672E+00 ( 12.832eV) - 0.4673891E+00 ( 12.718eV) - 0.4463579E+00 ( 12.146eV) - 0.4331052E+00 ( 11.785eV) - 0.4175733E+00 ( 11.363eV) - 0.4175343E+00 ( 11.362eV) - 0.4062295E+00 ( 11.054eV) - 0.3814377E+00 ( 10.380eV) - 0.3745122E+00 ( 10.191eV) - 0.3548318E+00 ( 9.656eV) - 0.3487422E+00 ( 9.490eV) - 0.3310580E+00 ( 9.009eV) - 0.3203945E+00 ( 8.718eV) - 0.3095296E+00 ( 8.423eV) - 0.2993511E+00 ( 8.146eV) - 0.2935711E+00 ( 7.989eV) - 0.2636756E+00 ( 7.175eV) - 0.2630115E+00 ( 7.157eV) - 0.2186372E+00 ( 5.949eV) - 0.2179333E+00 ( 5.930eV) - 0.1922727E+00 ( 5.232eV) - 0.1819372E+00 ( 4.951eV) - 0.1672924E+00 ( 4.552eV) - 0.1533971E+00 ( 4.174eV) - 0.1114253E+00 ( 3.032eV) - -0.3773213E-01 ( -1.027eV) - -0.8504490E-01 ( -2.314eV) - -0.1191355E+00 ( -3.242eV) - -0.1314572E+00 ( -3.577eV) - -0.1599504E+00 ( -4.353eV) - -0.1741379E+00 ( -4.739eV) - -0.1794755E+00 ( -4.884eV) - -0.2215676E+00 ( -6.029eV) - -0.2589513E+00 ( -7.046eV) - -0.2965309E+00 ( -8.069eV) - -0.3143842E+00 ( -8.555eV) - -0.4104177E+00 ( -11.168eV) - - Total PSPW energy : -0.2087612727E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316755E+01 - main loop : 0.905753E+01 - epilogue : 0.373359E-01 - total : 0.122624E+02 - cputime/step: 0.156164E+00 ( 58 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.724504E-01 0.124914E-02 - dot products : 0.169399E+01 0.292067E-01 - geodesic : 0.162871E+01 0.280813E-01 - ffm_dgemm : 0.325507E+00 0.561220E-02 - fmf_dgemm : 0.132689E+01 0.228773E-01 - m_diagonalize : 0.311995E-01 0.537922E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.207358E+00 0.357514E-02 - local pseudopotentials : 0.648975E-03 0.111892E-04 - non-local pseudopotentials : 0.228548E+01 0.394048E-01 - hartree potentials : 0.853300E-02 0.147121E-03 - ion-ion interaction : 0.900866E+00 0.155322E-01 - structure factors : 0.722222E-01 0.124521E-02 - phase factors : 0.629425E-04 0.108522E-05 - masking and packing : 0.283385E+00 0.488594E-02 - queue fft : 0.270048E+01 0.465600E-01 - queue fft (serial) : 0.148237E+01 0.255581E-01 - queue fft (message passing): 0.100398E+01 0.173100E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:04:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:40 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.867 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.961 - alpha= 90.346 beta= 95.161 gamma= 90.914 - omega= 724.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62811585 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087613046E+03 -0.12303E-07 0.23802E-05 - 20 -0.2087613047E+03 -0.78226E-09 0.73268E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087613047E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2309006401E+02 ( 0.48104E+00/electron) - hartree energy : 0.4697887080E+02 ( 0.97873E+00/electron) - exc-corr energy : -0.5265756370E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2003125323E+03 ( -0.95387E+01/ion) - - kinetic (planewave) : 0.1486885560E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1472030991E+03 ( -0.30667E+01/electron) - V_nl (planewave) : -0.4255536338E+01 ( -0.88657E-01/electron) - V_Coul (planewave) : 0.9395774160E+02 ( 0.19575E+01/electron) - V_xc. (planewave) : -0.6809759812E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447085328E+00 - - orbital energies: - 0.6614011E+00 ( 17.998eV) - 0.6082109E+00 ( 16.550eV) - 0.5943202E+00 ( 16.172eV) - 0.5734339E+00 ( 15.604eV) - 0.5707527E+00 ( 15.531eV) - 0.5398248E+00 ( 14.689eV) - 0.5364363E+00 ( 14.597eV) - 0.5167873E+00 ( 14.063eV) - 0.5095824E+00 ( 13.867eV) - 0.5045358E+00 ( 13.729eV) - 0.4757120E+00 ( 12.945eV) - 0.4715693E+00 ( 12.832eV) - 0.4674041E+00 ( 12.719eV) - 0.4463529E+00 ( 12.146eV) - 0.4331038E+00 ( 11.785eV) - 0.4175830E+00 ( 11.363eV) - 0.4175470E+00 ( 11.362eV) - 0.4062365E+00 ( 11.054eV) - 0.3814443E+00 ( 10.380eV) - 0.3745285E+00 ( 10.192eV) - 0.3548309E+00 ( 9.656eV) - 0.3487362E+00 ( 9.490eV) - 0.3310728E+00 ( 9.009eV) - 0.3203956E+00 ( 8.718eV) - 0.3095149E+00 ( 8.422eV) - 0.2993431E+00 ( 8.146eV) - 0.2935786E+00 ( 7.989eV) - 0.2636780E+00 ( 7.175eV) - 0.2630149E+00 ( 7.157eV) - 0.2186463E+00 ( 5.950eV) - 0.2179259E+00 ( 5.930eV) - 0.1922835E+00 ( 5.232eV) - 0.1819749E+00 ( 4.952eV) - 0.1672781E+00 ( 4.552eV) - 0.1533716E+00 ( 4.173eV) - 0.1114088E+00 ( 3.032eV) - -0.3774122E-01 ( -1.027eV) - -0.8504013E-01 ( -2.314eV) - -0.1191449E+00 ( -3.242eV) - -0.1314609E+00 ( -3.577eV) - -0.1599443E+00 ( -4.352eV) - -0.1741365E+00 ( -4.739eV) - -0.1794741E+00 ( -4.884eV) - -0.2215624E+00 ( -6.029eV) - -0.2589457E+00 ( -7.046eV) - -0.2965223E+00 ( -8.069eV) - -0.3143926E+00 ( -8.555eV) - -0.4104238E+00 ( -11.168eV) - - Total PSPW energy : -0.2087613047E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222755E+00 - main loop : 0.594237E+01 - epilogue : 0.406351E-01 - total : 0.620576E+01 - cputime/step: 0.156378E+00 ( 38 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.485430E-01 0.127745E-02 - dot products : 0.108599E+01 0.285788E-01 - geodesic : 0.103447E+01 0.272229E-01 - ffm_dgemm : 0.213235E+00 0.561145E-02 - fmf_dgemm : 0.865248E+00 0.227697E-01 - m_diagonalize : 0.200622E-01 0.527953E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.135669E+00 0.357023E-02 - local pseudopotentials : 0.697136E-03 0.183457E-04 - non-local pseudopotentials : 0.148094E+01 0.389721E-01 - hartree potentials : 0.555086E-02 0.146075E-03 - ion-ion interaction : 0.598323E+00 0.157453E-01 - structure factors : 0.474231E-01 0.124798E-02 - phase factors : 0.669956E-04 0.176304E-05 - masking and packing : 0.193159E+00 0.508312E-02 - queue fft : 0.177801E+01 0.467897E-01 - queue fft (serial) : 0.970134E+00 0.255299E-01 - queue fft (message passing): 0.668220E+00 0.175847E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:04:47 2011 <<< -warning: line search wanted E= -208.767357 found E= -208.756901 Giving up search, set alpha= 0.01 - - -------- - Step 57 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00442678 5.25297777 2.98881625 - 2 Si 14.0000 4.23154055 5.58466078 7.19618584 - 3 Si 14.0000 1.13510426 9.62198029 4.39195181 - 4 Si 14.0000 4.10086307 1.21565826 5.79305028 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94925719 7.90872207 8.85455921 - 7 Mg 12.0000 4.28671014 2.92891648 1.33044288 - 8 O 8.0000 0.65394620 8.26456082 1.71494205 - 9 O 8.0000 4.58202112 2.57307773 8.47006004 - 10 O 8.0000 3.55365405 6.70245050 3.93185220 - 11 O 8.0000 1.68231327 4.13518805 6.25314988 - 12 O 8.0000 1.67855001 4.52416554 0.16783778 - 13 O 8.0000 3.55741731 6.31347301 10.01716430 - 14 O 8.0000 1.68117834 1.39593341 2.66619577 - 15 O 8.0000 3.55478899 9.44170514 7.51880632 - 16 O 8.0000 4.58544953 10.49890763 3.44769837 - 17 O 8.0000 0.65051780 0.33873093 6.73730371 - 18 O 8.0000 -0.01729036 7.25178746 5.80289281 - 19 O 8.0000 5.25325768 3.58585110 4.38210928 - 20 H 1.0000 4.41375266 8.16148723 3.46396632 - 21 H 1.0000 0.82221467 2.67615132 6.72103577 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.869 > - a= 6.643 b= 10.990 c= 9.963 - alpha= 90.347 beta= 95.159 gamma= 90.914 - omega= 724.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:04:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.869 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.963 - alpha= 90.347 beta= 95.159 gamma= 90.914 - omega= 724.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62808375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:04:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087609438E+03 -0.29503E-07 0.50311E-05 - 20 -0.2087609439E+03 -0.58519E-09 0.16795E-08 - 30 -0.2087609439E+03 -0.32685E-09 0.23698E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:04:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087609439E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2308304503E+02 ( 0.48090E+00/electron) - hartree energy : 0.4698431443E+02 ( 0.97884E+00/electron) - exc-corr energy : -0.5265594857E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002992373E+03 ( -0.95381E+01/ion) - - kinetic (planewave) : 0.1486802632E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1472167404E+03 ( -0.30670E+01/electron) - V_nl (planewave) : -0.4253595176E+01 ( -0.88617E-01/electron) - V_Coul (planewave) : 0.9396862886E+02 ( 0.19577E+01/electron) - V_xc. (planewave) : -0.6809551142E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447470799E+00 - - orbital energies: - 0.6613798E+00 ( 17.997eV) - 0.6081492E+00 ( 16.549eV) - 0.5942542E+00 ( 16.171eV) - 0.5733715E+00 ( 15.602eV) - 0.5706963E+00 ( 15.530eV) - 0.5397261E+00 ( 14.687eV) - 0.5363215E+00 ( 14.594eV) - 0.5167166E+00 ( 14.061eV) - 0.5095052E+00 ( 13.864eV) - 0.5044736E+00 ( 13.728eV) - 0.4756656E+00 ( 12.944eV) - 0.4714702E+00 ( 12.829eV) - 0.4673009E+00 ( 12.716eV) - 0.4462788E+00 ( 12.144eV) - 0.4330515E+00 ( 11.784eV) - 0.4175080E+00 ( 11.361eV) - 0.4174021E+00 ( 11.358eV) - 0.4061512E+00 ( 11.052eV) - 0.3813666E+00 ( 10.378eV) - 0.3744500E+00 ( 10.189eV) - 0.3547369E+00 ( 9.653eV) - 0.3486763E+00 ( 9.488eV) - 0.3309627E+00 ( 9.006eV) - 0.3203380E+00 ( 8.717eV) - 0.3094281E+00 ( 8.420eV) - 0.2992989E+00 ( 8.144eV) - 0.2935096E+00 ( 7.987eV) - 0.2635963E+00 ( 7.173eV) - 0.2629501E+00 ( 7.155eV) - 0.2185679E+00 ( 5.948eV) - 0.2178912E+00 ( 5.929eV) - 0.1921893E+00 ( 5.230eV) - 0.1818571E+00 ( 4.949eV) - 0.1672292E+00 ( 4.551eV) - 0.1533225E+00 ( 4.172eV) - 0.1113605E+00 ( 3.030eV) - -0.3773932E-01 ( -1.027eV) - -0.8513384E-01 ( -2.317eV) - -0.1192258E+00 ( -3.244eV) - -0.1314857E+00 ( -3.578eV) - -0.1600032E+00 ( -4.354eV) - -0.1742299E+00 ( -4.741eV) - -0.1796051E+00 ( -4.887eV) - -0.2216046E+00 ( -6.030eV) - -0.2590712E+00 ( -7.050eV) - -0.2966191E+00 ( -8.071eV) - -0.3144314E+00 ( -8.556eV) - -0.4104817E+00 ( -11.170eV) - - Total PSPW energy : -0.2087609439E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00180 0.00468 -0.00908 ) - 2 Si ( -0.00180 -0.00468 0.00908 ) - 3 Si ( 0.01076 -0.00693 -0.06325 ) - 4 Si ( -0.01076 0.00693 0.06325 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00834 -0.02509 0.01304 ) - 7 Mg ( 0.00834 0.02509 -0.01304 ) - 8 O ( 0.00796 0.00346 0.03069 ) - 9 O ( -0.00796 -0.00346 -0.03069 ) - 10 O ( -0.01055 0.01994 0.00925 ) - 11 O ( 0.01055 -0.01994 -0.00925 ) - 12 O ( -0.03385 0.01043 0.03158 ) - 13 O ( 0.03385 -0.01043 -0.03158 ) - 14 O ( -0.00194 -0.02631 -0.00552 ) - 15 O ( 0.00194 0.02631 0.00552 ) - 16 O ( 0.03220 -0.02114 0.00502 ) - 17 O ( -0.03220 0.02114 -0.00502 ) - 18 O ( 0.00804 0.01447 -0.00802 ) - 19 O ( -0.00804 -0.01447 0.00802 ) - 20 H ( 0.01525 -0.00243 -0.03454 ) - 21 H ( -0.01525 0.00243 0.03454 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.161302E+00 - |F|/nion = 0.768104E-02 - max|Fatom|= 0.645338E-01 ( 3.318eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03629 0.04190 -0.01665 ) - ( 0.05730 -0.02006 -0.06149 ) - ( -0.00309 -0.05291 0.11520 ) - =================================================== - |S| = 0.16400E+00 - pressure = 0.196E-01 au - = 0.577E+01 Mbar - = 0.577E+03 GPa - = 0.570E+07 atm - - - dE/da = -0.03712 - dE/db = -0.02022 - dE/dc = 0.11681 - dE/dalpha = 0.60480 - dE/dbeta = 0.00935 - dE/dgamma = -0.37747 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315176E+01 - main loop : 0.128691E+02 - epilogue : 0.371799E-01 - total : 0.160580E+02 - cputime/step: 0.247483E+00 ( 52 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.925269E-01 0.177936E-02 - dot products : 0.175006E+01 0.336549E-01 - geodesic : 0.144244E+01 0.277392E-01 - ffm_dgemm : 0.264940E+00 0.509501E-02 - fmf_dgemm : 0.109650E+01 0.210866E-01 - m_diagonalize : 0.252535E-01 0.485645E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.185678E+00 0.357073E-02 - local pseudopotentials : 0.485897E-02 0.934417E-04 - non-local pseudopotentials : 0.240681E+01 0.462847E-01 - hartree potentials : 0.736642E-02 0.141662E-03 - ion-ion interaction : 0.185095E+01 0.355952E-01 - structure factors : 0.859981E-01 0.165381E-02 - phase factors : 0.748634E-04 0.143968E-05 - masking and packing : 0.269706E+00 0.518666E-02 - queue fft : 0.242743E+01 0.466813E-01 - queue fft (serial) : 0.133123E+01 0.256006E-01 - queue fft (message passing): 0.903803E+00 0.173808E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:03 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 57 -208.76094386 5.1D-03 0.63841 0.18591 0.00020 0.00165 4462.7 - ok ok - - Restricting large step in mode 1 eval= 2.9D-01 step=-4.2D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.42 - Restricting overall step due to uphill motion. alpha= 0.21 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970545136102 47.99999999999999 2.9454863898337180E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.991 0.005 > - a3=< -1.362 -0.068 9.848 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.634 > - lattice: a= 6.643 b= 10.991 c= 9.942 - alpha= 90.340 beta= 95.174 gamma= 90.919 - omega= 722.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62848248 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087436714E+03 -0.34484E-04 0.54198E-02 - 20 -0.2087437408E+03 -0.73480E-06 0.25932E-05 - 30 -0.2087437425E+03 -0.22893E-07 0.43888E-07 - 40 -0.2087437425E+03 -0.72247E-09 0.10325E-08 - 50 -0.2087437425E+03 -0.51692E-09 0.20698E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087437425E+03 ( -0.99402E+01/ion) - total orbital energy: 0.2317687753E+02 ( 0.48285E+00/electron) - hartree energy : 0.4681761884E+02 ( 0.97537E+00/electron) - exc-corr energy : -0.5267573342E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2005480092E+03 ( -0.95499E+01/ion) - - kinetic (planewave) : 0.1487388607E+03 ( 0.30987E+01/electron) - V_local (planewave) : -0.1468394258E+03 ( -0.30592E+01/electron) - V_nl (planewave) : -0.4237053547E+01 ( -0.88272E-01/electron) - V_Coul (planewave) : 0.9363523768E+02 ( 0.19507E+01/electron) - V_xc. (planewave) : -0.6812074146E+02 ( -0.14192E+01/electron) - Virial Coefficient : -0.8441773897E+00 - - orbital energies: - 0.6600736E+00 ( 17.962eV) - 0.6094164E+00 ( 16.583eV) - 0.5950738E+00 ( 16.193eV) - 0.5747106E+00 ( 15.639eV) - 0.5711200E+00 ( 15.541eV) - 0.5407219E+00 ( 14.714eV) - 0.5381448E+00 ( 14.644eV) - 0.5176899E+00 ( 14.087eV) - 0.5114836E+00 ( 13.918eV) - 0.5049397E+00 ( 13.740eV) - 0.4764934E+00 ( 12.966eV) - 0.4727865E+00 ( 12.865eV) - 0.4682221E+00 ( 12.741eV) - 0.4471196E+00 ( 12.167eV) - 0.4332889E+00 ( 11.790eV) - 0.4197784E+00 ( 11.423eV) - 0.4184066E+00 ( 11.386eV) - 0.4069794E+00 ( 11.075eV) - 0.3818076E+00 ( 10.390eV) - 0.3747976E+00 ( 10.199eV) - 0.3571133E+00 ( 9.718eV) - 0.3493403E+00 ( 9.506eV) - 0.3323934E+00 ( 9.045eV) - 0.3208116E+00 ( 8.730eV) - 0.3122359E+00 ( 8.496eV) - 0.3001076E+00 ( 8.166eV) - 0.2943509E+00 ( 8.010eV) - 0.2644646E+00 ( 7.197eV) - 0.2637855E+00 ( 7.178eV) - 0.2198456E+00 ( 5.982eV) - 0.2183730E+00 ( 5.942eV) - 0.1942091E+00 ( 5.285eV) - 0.1822484E+00 ( 4.959eV) - 0.1687394E+00 ( 4.592eV) - 0.1554009E+00 ( 4.229eV) - 0.1128380E+00 ( 3.071eV) - -0.3910312E-01 ( -1.064eV) - -0.8437556E-01 ( -2.296eV) - -0.1175986E+00 ( -3.200eV) - -0.1320507E+00 ( -3.593eV) - -0.1600338E+00 ( -4.355eV) - -0.1732750E+00 ( -4.715eV) - -0.1771576E+00 ( -4.821eV) - -0.2223270E+00 ( -6.050eV) - -0.2566731E+00 ( -6.984eV) - -0.2947568E+00 ( -8.021eV) - -0.3143854E+00 ( -8.555eV) - -0.4091365E+00 ( -11.133eV) - - Total PSPW energy : -0.2087437425E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315584E+01 - main loop : 0.145009E+02 - epilogue : 0.371432E-01 - total : 0.176938E+02 - cputime/step: 0.152641E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118554E+00 0.124794E-02 - dot products : 0.268966E+01 0.283122E-01 - geodesic : 0.265508E+01 0.279482E-01 - ffm_dgemm : 0.521501E+00 0.548948E-02 - fmf_dgemm : 0.207200E+01 0.218105E-01 - m_diagonalize : 0.489259E-01 0.515009E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340068E+00 0.357966E-02 - local pseudopotentials : 0.759840E-03 0.799832E-05 - non-local pseudopotentials : 0.344469E+01 0.362599E-01 - hartree potentials : 0.130227E-01 0.137081E-03 - ion-ion interaction : 0.149919E+01 0.157810E-01 - structure factors : 0.114582E+00 0.120612E-02 - phase factors : 0.648499E-04 0.682630E-06 - masking and packing : 0.485993E+00 0.511572E-02 - queue fft : 0.447907E+01 0.471482E-01 - queue fft (serial) : 0.243006E+01 0.255796E-01 - queue fft (message passing): 0.171102E+01 0.180107E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:20 2011 <<< - Line search: - step= 0.21 grad=-3.6D-02 hess= 5.7D-01 energy= -208.743743 mode=bracket - new step= 0.03 predicted energy= -208.761504 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.866 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.960 - alpha= 90.346 beta= 95.162 gamma= 90.914 - omega= 724.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62814426 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087606339E+03 -0.28553E-04 0.39234E-02 - 20 -0.2087606900E+03 -0.59353E-06 0.20961E-05 - 30 -0.2087606913E+03 -0.19090E-07 0.37233E-07 - 40 -0.2087606914E+03 -0.76065E-09 0.84770E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087606914E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2309669350E+02 ( 0.48118E+00/electron) - hartree energy : 0.4696080574E+02 ( 0.97835E+00/electron) - exc-corr energy : -0.5265935482E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2003371045E+03 ( -0.95399E+01/ion) - - kinetic (planewave) : 0.1486941727E+03 ( 0.30978E+01/electron) - V_local (planewave) : -0.1471653137E+03 ( -0.30659E+01/electron) - V_nl (planewave) : -0.4253896816E+01 ( -0.88623E-01/electron) - V_Coul (planewave) : 0.9392161149E+02 ( 0.19567E+01/electron) - V_xc. (planewave) : -0.6809988016E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8446698140E+00 - - orbital energies: - 0.6611779E+00 ( 17.992eV) - 0.6083221E+00 ( 16.553eV) - 0.5943594E+00 ( 16.173eV) - 0.5735801E+00 ( 15.608eV) - 0.5707437E+00 ( 15.531eV) - 0.5398396E+00 ( 14.690eV) - 0.5365817E+00 ( 14.601eV) - 0.5168241E+00 ( 14.064eV) - 0.5097391E+00 ( 13.871eV) - 0.5045623E+00 ( 13.730eV) - 0.4757718E+00 ( 12.947eV) - 0.4717299E+00 ( 12.837eV) - 0.4674383E+00 ( 12.720eV) - 0.4464015E+00 ( 12.147eV) - 0.4330607E+00 ( 11.784eV) - 0.4176934E+00 ( 11.366eV) - 0.4175457E+00 ( 11.362eV) - 0.4062309E+00 ( 11.054eV) - 0.3814234E+00 ( 10.379eV) - 0.3745000E+00 ( 10.191eV) - 0.3550494E+00 ( 9.661eV) - 0.3487512E+00 ( 9.490eV) - 0.3311448E+00 ( 9.011eV) - 0.3203680E+00 ( 8.718eV) - 0.3098426E+00 ( 8.431eV) - 0.2994071E+00 ( 8.147eV) - 0.2936923E+00 ( 7.992eV) - 0.2637395E+00 ( 7.177eV) - 0.2631772E+00 ( 7.161eV) - 0.2187199E+00 ( 5.952eV) - 0.2179976E+00 ( 5.932eV) - 0.1924799E+00 ( 5.238eV) - 0.1819094E+00 ( 4.950eV) - 0.1674336E+00 ( 4.556eV) - 0.1536291E+00 ( 4.180eV) - 0.1116013E+00 ( 3.037eV) - -0.3792398E-01 ( -1.032eV) - -0.8500953E-01 ( -2.313eV) - -0.1189642E+00 ( -3.237eV) - -0.1315465E+00 ( -3.580eV) - -0.1599857E+00 ( -4.353eV) - -0.1740699E+00 ( -4.737eV) - -0.1792205E+00 ( -4.877eV) - -0.2216994E+00 ( -6.033eV) - -0.2587083E+00 ( -7.040eV) - -0.2963236E+00 ( -8.063eV) - -0.3144030E+00 ( -8.555eV) - -0.4102672E+00 ( -11.164eV) - - Total PSPW energy : -0.2087606914E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310435E+01 - main loop : 0.138435E+02 - epilogue : 0.368192E-01 - total : 0.169846E+02 - cputime/step: 0.152126E+00 ( 91 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.112986E+00 0.124161E-02 - dot products : 0.268097E+01 0.294612E-01 - geodesic : 0.270246E+01 0.296973E-01 - ffm_dgemm : 0.493733E+00 0.542564E-02 - fmf_dgemm : 0.197488E+01 0.217020E-01 - m_diagonalize : 0.463529E-01 0.509372E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.325539E+00 0.357735E-02 - local pseudopotentials : 0.744104E-03 0.817697E-05 - non-local pseudopotentials : 0.334809E+01 0.367922E-01 - hartree potentials : 0.133317E-01 0.146502E-03 - ion-ion interaction : 0.119983E+01 0.131850E-01 - structure factors : 0.100581E+00 0.110528E-02 - phase factors : 0.529289E-04 0.581637E-06 - masking and packing : 0.452040E+00 0.496747E-02 - queue fft : 0.428993E+01 0.471421E-01 - queue fft (serial) : 0.232853E+01 0.255883E-01 - queue fft (message passing): 0.162095E+01 0.178127E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.868 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.962 - alpha= 90.347 beta= 95.160 gamma= 90.914 - omega= 724.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62809889 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087612221E+03 -0.51816E-06 0.69990E-04 - 20 -0.2087612231E+03 -0.11753E-07 0.36515E-07 - 30 -0.2087612231E+03 -0.96607E-09 0.61572E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087612231E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2308646818E+02 ( 0.48097E+00/electron) - hartree energy : 0.4697880330E+02 ( 0.97873E+00/electron) - exc-corr energy : -0.5265687395E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2003087156E+03 ( -0.95385E+01/ion) - - kinetic (planewave) : 0.1486849528E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1472048511E+03 ( -0.30668E+01/electron) - V_nl (planewave) : -0.4254538537E+01 ( -0.88636E-01/electron) - V_Coul (planewave) : 0.9395760660E+02 ( 0.19575E+01/electron) - V_xc. (planewave) : -0.6809670158E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447289538E+00 - - orbital energies: - 0.6613306E+00 ( 17.996eV) - 0.6081979E+00 ( 16.550eV) - 0.5942834E+00 ( 16.171eV) - 0.5734176E+00 ( 15.604eV) - 0.5707110E+00 ( 15.530eV) - 0.5397570E+00 ( 14.688eV) - 0.5363911E+00 ( 14.596eV) - 0.5167256E+00 ( 14.061eV) - 0.5095530E+00 ( 13.866eV) - 0.5044910E+00 ( 13.728eV) - 0.4756943E+00 ( 12.944eV) - 0.4715296E+00 ( 12.831eV) - 0.4673375E+00 ( 12.717eV) - 0.4463132E+00 ( 12.145eV) - 0.4330561E+00 ( 11.784eV) - 0.4175215E+00 ( 11.361eV) - 0.4174776E+00 ( 11.360eV) - 0.4061711E+00 ( 11.053eV) - 0.3813808E+00 ( 10.378eV) - 0.3744653E+00 ( 10.190eV) - 0.3548133E+00 ( 9.655eV) - 0.3486985E+00 ( 9.489eV) - 0.3310095E+00 ( 9.007eV) - 0.3203465E+00 ( 8.717eV) - 0.3095345E+00 ( 8.423eV) - 0.2993294E+00 ( 8.145eV) - 0.2935403E+00 ( 7.988eV) - 0.2636317E+00 ( 7.174eV) - 0.2629783E+00 ( 7.156eV) - 0.2186080E+00 ( 5.949eV) - 0.2179094E+00 ( 5.930eV) - 0.1922658E+00 ( 5.232eV) - 0.1818727E+00 ( 4.949eV) - 0.1672799E+00 ( 4.552eV) - 0.1533987E+00 ( 4.174eV) - 0.1114229E+00 ( 3.032eV) - -0.3778237E-01 ( -1.028eV) - -0.8509712E-01 ( -2.316eV) - -0.1191552E+00 ( -3.242eV) - -0.1314993E+00 ( -3.578eV) - -0.1599978E+00 ( -4.354eV) - -0.1741859E+00 ( -4.740eV) - -0.1795042E+00 ( -4.885eV) - -0.2216258E+00 ( -6.031eV) - -0.2589748E+00 ( -7.047eV) - -0.2965412E+00 ( -8.069eV) - -0.3144220E+00 ( -8.556eV) - -0.4104247E+00 ( -11.168eV) - - Total PSPW energy : -0.2087612231E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315141E+01 - main loop : 0.937518E+01 - epilogue : 0.369191E-01 - total : 0.125635E+02 - cputime/step: 0.153692E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.780506E-01 0.127952E-02 - dot products : 0.169601E+01 0.278034E-01 - geodesic : 0.171317E+01 0.280848E-01 - ffm_dgemm : 0.351723E+00 0.576596E-02 - fmf_dgemm : 0.140443E+01 0.230234E-01 - m_diagonalize : 0.326529E-01 0.535293E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218846E+00 0.358764E-02 - local pseudopotentials : 0.710011E-03 0.116395E-04 - non-local pseudopotentials : 0.224339E+01 0.367769E-01 - hartree potentials : 0.846624E-02 0.138791E-03 - ion-ion interaction : 0.901872E+00 0.147848E-01 - structure factors : 0.706947E-01 0.115893E-02 - phase factors : 0.569820E-04 0.934132E-06 - masking and packing : 0.327532E+00 0.536938E-02 - queue fft : 0.292589E+01 0.479654E-01 - queue fft (serial) : 0.157321E+01 0.257904E-01 - queue fft (message passing): 0.112365E+01 0.184205E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:50 2011 <<< -warning: line search wanted E= -208.761504 found E= -208.760691 Backtracked to alpha= 0.01 - - -------- - Step 58 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00443413 5.25331888 2.98826984 - 2 Si 14.0000 4.23154905 5.58436009 7.19597566 - 3 Si 14.0000 1.13475061 9.62192509 4.39155741 - 4 Si 14.0000 4.10123256 1.21575388 5.79268809 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94935839 7.90886005 8.85439011 - 7 Mg 12.0000 4.28662478 2.92881891 1.32985539 - 8 O 8.0000 0.65386209 8.26484241 1.71486992 - 9 O 8.0000 4.58212108 2.57283655 8.46937559 - 10 O 8.0000 3.55346389 6.70291727 3.93176079 - 11 O 8.0000 1.68251928 4.13476170 6.25248472 - 12 O 8.0000 1.67822719 4.52435969 0.16801976 - 13 O 8.0000 3.55775598 6.31331927 10.01622574 - 14 O 8.0000 1.68144937 1.39555875 2.66570266 - 15 O 8.0000 3.55453381 9.44212021 7.51854284 - 16 O 8.0000 4.58581194 10.49880887 3.44749193 - 17 O 8.0000 0.65017124 0.33887010 6.73675357 - 18 O 8.0000 -0.01760208 7.25173447 5.80274251 - 19 O 8.0000 5.25358525 3.58594450 4.38150299 - 20 H 1.0000 4.41402824 8.16161133 3.46295575 - 21 H 1.0000 0.82195493 2.67606763 6.72128976 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.868 > - a= 6.643 b= 10.990 c= 9.962 - alpha= 90.347 beta= 95.160 gamma= 90.914 - omega= 724.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:50 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.868 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.962 - alpha= 90.347 beta= 95.160 gamma= 90.914 - omega= 724.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62809889 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087612231E+03 -0.41186E-09 0.38034E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:05:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087612231E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2308646829E+02 ( 0.48097E+00/electron) - hartree energy : 0.4697880341E+02 ( 0.97873E+00/electron) - exc-corr energy : -0.5265687391E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2003087156E+03 ( -0.95385E+01/ion) - - kinetic (planewave) : 0.1486849530E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1472048511E+03 ( -0.30668E+01/electron) - V_nl (planewave) : -0.4254538955E+01 ( -0.88636E-01/electron) - V_Coul (planewave) : 0.9395760683E+02 ( 0.19575E+01/electron) - V_xc. (planewave) : -0.6809670154E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447289532E+00 - - orbital energies: - 0.6613306E+00 ( 17.996eV) - 0.6081978E+00 ( 16.550eV) - 0.5942834E+00 ( 16.171eV) - 0.5734175E+00 ( 15.604eV) - 0.5707110E+00 ( 15.530eV) - 0.5397570E+00 ( 14.688eV) - 0.5363911E+00 ( 14.596eV) - 0.5167256E+00 ( 14.061eV) - 0.5095530E+00 ( 13.866eV) - 0.5044910E+00 ( 13.728eV) - 0.4756943E+00 ( 12.944eV) - 0.4715296E+00 ( 12.831eV) - 0.4673374E+00 ( 12.717eV) - 0.4463132E+00 ( 12.145eV) - 0.4330561E+00 ( 11.784eV) - 0.4175215E+00 ( 11.361eV) - 0.4174776E+00 ( 11.360eV) - 0.4061711E+00 ( 11.053eV) - 0.3813808E+00 ( 10.378eV) - 0.3744653E+00 ( 10.190eV) - 0.3548133E+00 ( 9.655eV) - 0.3486985E+00 ( 9.489eV) - 0.3310095E+00 ( 9.007eV) - 0.3203465E+00 ( 8.717eV) - 0.3095345E+00 ( 8.423eV) - 0.2993294E+00 ( 8.145eV) - 0.2935403E+00 ( 7.988eV) - 0.2636317E+00 ( 7.174eV) - 0.2629783E+00 ( 7.156eV) - 0.2186080E+00 ( 5.949eV) - 0.2179094E+00 ( 5.930eV) - 0.1922658E+00 ( 5.232eV) - 0.1818727E+00 ( 4.949eV) - 0.1672799E+00 ( 4.552eV) - 0.1533987E+00 ( 4.174eV) - 0.1114229E+00 ( 3.032eV) - -0.3778239E-01 ( -1.028eV) - -0.8509713E-01 ( -2.316eV) - -0.1191552E+00 ( -3.242eV) - -0.1314993E+00 ( -3.578eV) - -0.1599978E+00 ( -4.354eV) - -0.1741859E+00 ( -4.740eV) - -0.1795042E+00 ( -4.885eV) - -0.2216258E+00 ( -6.031eV) - -0.2589748E+00 ( -7.047eV) - -0.2965412E+00 ( -8.069eV) - -0.3144220E+00 ( -8.556eV) - -0.4104246E+00 ( -11.168eV) - - Total PSPW energy : -0.2087612231E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00178 0.00467 -0.00882 ) - 2 Si ( -0.00178 -0.00467 0.00882 ) - 3 Si ( 0.01088 -0.00683 -0.06301 ) - 4 Si ( -0.01088 0.00683 0.06301 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00827 -0.02510 0.01285 ) - 7 Mg ( 0.00827 0.02510 -0.01285 ) - 8 O ( 0.00787 0.00316 0.03065 ) - 9 O ( -0.00787 -0.00316 -0.03065 ) - 10 O ( -0.01051 0.01973 0.00919 ) - 11 O ( 0.01051 -0.01973 -0.00919 ) - 12 O ( -0.03376 0.01035 0.03131 ) - 13 O ( 0.03376 -0.01035 -0.03131 ) - 14 O ( -0.00191 -0.02614 -0.00551 ) - 15 O ( 0.00191 0.02614 0.00551 ) - 16 O ( 0.03217 -0.02101 0.00504 ) - 17 O ( -0.03217 0.02101 -0.00504 ) - 18 O ( 0.00827 0.01452 -0.00803 ) - 19 O ( -0.00827 -0.01452 0.00803 ) - 20 H ( 0.01520 -0.00252 -0.03449 ) - 21 H ( -0.01520 0.00252 0.03449 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.160716E+00 - |F|/nion = 0.765315E-02 - max|Fatom|= 0.643073E-01 ( 3.307eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03629 0.04189 -0.01659 ) - ( 0.05726 -0.02013 -0.06157 ) - ( -0.00308 -0.05297 0.11480 ) - =================================================== - |S| = 0.16376E+00 - pressure = 0.195E-01 au - = 0.573E+01 Mbar - = 0.573E+03 GPa - = 0.565E+07 atm - - - dE/da = -0.03712 - dE/db = -0.02029 - dE/dc = 0.11641 - dE/dalpha = 0.60552 - dE/dbeta = 0.00932 - dE/dgamma = -0.37722 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223369E+00 - main loop : 0.565922E+01 - epilogue : 0.410180E-01 - total : 0.592361E+01 - cputime/step: 0.141481E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347691E-01 0.869226E-02 - dot products : 0.331125E+00 0.827813E-01 - geodesic : 0.458708E-01 0.114677E-01 - ffm_dgemm : 0.139160E-01 0.347900E-02 - fmf_dgemm : 0.426750E-01 0.106688E-01 - m_diagonalize : 0.235486E-02 0.588715E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142019E-01 0.355047E-02 - local pseudopotentials : 0.547457E-02 0.136864E-02 - non-local pseudopotentials : 0.558995E+00 0.139749E+00 - hartree potentials : 0.612974E-03 0.153244E-03 - ion-ion interaction : 0.125962E+01 0.314904E+00 - structure factors : 0.329640E-01 0.824100E-02 - phase factors : 0.650883E-04 0.162721E-04 - masking and packing : 0.468750E-01 0.117188E-01 - queue fft : 0.185616E+00 0.464041E-01 - queue fft (serial) : 0.101895E+00 0.254738E-01 - queue fft (message passing): 0.691779E-01 0.172945E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:05:56 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 58 -208.76122310 -2.8D-04 0.63615 0.18518 0.00010 0.00078 4515.9 - ok ok - - Restricting large step in mode 1 eval= 3.6D-01 step=-3.2D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.42 - Restricting overall step due to uphill motion. alpha= 0.37 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:05:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99930169827457 48.00000000000001 6.9830172542850732E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.086 0.312 > - a2=< -0.038 10.993 0.006 > - a3=< -1.361 -0.066 9.793 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.637 > - lattice: a= 6.644 b= 10.993 c= 9.888 - alpha= 90.324 beta= 95.215 gamma= 90.933 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62949308 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:05:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087178788E+03 -0.11603E-03 0.17834E-01 - 20 -0.2087181080E+03 -0.23191E-05 0.86984E-05 - 30 -0.2087181132E+03 -0.64217E-07 0.13842E-06 - 40 -0.2087181133E+03 -0.19871E-08 0.29303E-08 - 50 -0.2087181134E+03 -0.69902E-09 0.30206E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087181134E+03 ( -0.99390E+01/ion) - total orbital energy: 0.2342251496E+02 ( 0.48797E+00/electron) - hartree energy : 0.4663039033E+02 ( 0.97147E+00/electron) - exc-corr energy : -0.5272776895E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2009702840E+03 ( -0.95700E+01/ion) - - kinetic (planewave) : 0.1489446561E+03 ( 0.31030E+01/electron) - V_local (planewave) : -0.1463569375E+03 ( -0.30491E+01/electron) - V_nl (planewave) : -0.4238169343E+01 ( -0.88295E-01/electron) - V_Coul (planewave) : 0.9326078066E+02 ( 0.19429E+01/electron) - V_xc. (planewave) : -0.6818781493E+02 ( -0.14206E+01/electron) - Virial Coefficient : -0.8427435024E+00 - - orbital energies: - 0.6608337E+00 ( 17.982eV) - 0.6124212E+00 ( 16.665eV) - 0.5981434E+00 ( 16.276eV) - 0.5778396E+00 ( 15.724eV) - 0.5736342E+00 ( 15.610eV) - 0.5439300E+00 ( 14.801eV) - 0.5423009E+00 ( 14.757eV) - 0.5205295E+00 ( 14.164eV) - 0.5152197E+00 ( 14.020eV) - 0.5073597E+00 ( 13.806eV) - 0.4789076E+00 ( 13.032eV) - 0.4764456E+00 ( 12.965eV) - 0.4715587E+00 ( 12.832eV) - 0.4503559E+00 ( 12.255eV) - 0.4352288E+00 ( 11.843eV) - 0.4250730E+00 ( 11.567eV) - 0.4209302E+00 ( 11.454eV) - 0.4094668E+00 ( 11.142eV) - 0.3844693E+00 ( 10.462eV) - 0.3764454E+00 ( 10.244eV) - 0.3604694E+00 ( 9.809eV) - 0.3520574E+00 ( 9.580eV) - 0.3355085E+00 ( 9.130eV) - 0.3225932E+00 ( 8.778eV) - 0.3159324E+00 ( 8.597eV) - 0.3020259E+00 ( 8.219eV) - 0.2965104E+00 ( 8.069eV) - 0.2672519E+00 ( 7.272eV) - 0.2660393E+00 ( 7.239eV) - 0.2227099E+00 ( 6.060eV) - 0.2195765E+00 ( 5.975eV) - 0.1971539E+00 ( 5.365eV) - 0.1843052E+00 ( 5.015eV) - 0.1708797E+00 ( 4.650eV) - 0.1583112E+00 ( 4.308eV) - 0.1148257E+00 ( 3.125eV) - -0.3918211E-01 ( -1.066eV) - -0.8160466E-01 ( -2.221eV) - -0.1147622E+00 ( -3.123eV) - -0.1316926E+00 ( -3.584eV) - -0.1586828E+00 ( -4.318eV) - -0.1703606E+00 ( -4.636eV) - -0.1729938E+00 ( -4.707eV) - -0.2216617E+00 ( -6.032eV) - -0.2524339E+00 ( -6.869eV) - -0.2919650E+00 ( -7.945eV) - -0.3133684E+00 ( -8.527eV) - -0.4072787E+00 ( -11.083eV) - - Total PSPW energy : -0.2087181134E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317557E+01 - main loop : 0.151056E+02 - epilogue : 0.366089E-01 - total : 0.183178E+02 - cputime/step: 0.154139E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.119776E+00 0.122221E-02 - dot products : 0.285302E+01 0.291125E-01 - geodesic : 0.284299E+01 0.290101E-01 - ffm_dgemm : 0.534783E+00 0.545697E-02 - fmf_dgemm : 0.219114E+01 0.223586E-01 - m_diagonalize : 0.506492E-01 0.516828E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.352117E+00 0.359303E-02 - local pseudopotentials : 0.739098E-03 0.754181E-05 - non-local pseudopotentials : 0.367206E+01 0.374700E-01 - hartree potentials : 0.136209E-01 0.138988E-03 - ion-ion interaction : 0.149947E+01 0.153008E-01 - structure factors : 0.118033E+00 0.120442E-02 - phase factors : 0.548363E-04 0.559554E-06 - masking and packing : 0.484518E+00 0.494406E-02 - queue fft : 0.458915E+01 0.468280E-01 - queue fft (serial) : 0.250887E+01 0.256007E-01 - queue fft (message passing): 0.172537E+01 0.176058E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:06:14 2011 <<< - Line search: - step= 0.37 grad=-5.3D-02 hess= 4.5D-01 energy= -208.718113 mode=bracket - new step= 0.06 predicted energy= -208.762762 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.856 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.991 c= 9.950 - alpha= 90.343 beta= 95.168 gamma= 90.917 - omega= 723.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62832223 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087578410E+03 -0.93596E-04 0.12756E-01 - 20 -0.2087580240E+03 -0.19001E-05 0.70205E-05 - 30 -0.2087580283E+03 -0.57260E-07 0.12429E-06 - 40 -0.2087580285E+03 -0.17939E-08 0.27652E-08 - 50 -0.2087580285E+03 -0.99530E-09 0.17883E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087580285E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2313823803E+02 ( 0.48205E+00/electron) - hartree energy : 0.4692582983E+02 ( 0.97762E+00/electron) - exc-corr energy : -0.5266851668E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2004136168E+03 ( -0.95435E+01/ion) - - kinetic (planewave) : 0.1487315309E+03 ( 0.30986E+01/electron) - V_local (planewave) : -0.1470781598E+03 ( -0.30641E+01/electron) - V_nl (planewave) : -0.4255096005E+01 ( -0.88648E-01/electron) - V_Coul (planewave) : 0.9385165966E+02 ( 0.19552E+01/electron) - V_xc. (planewave) : -0.6811169675E+02 ( -0.14190E+01/electron) - Virial Coefficient : -0.8444295040E+00 - - orbital energies: - 0.6612605E+00 ( 17.994eV) - 0.6087618E+00 ( 16.565eV) - 0.5948950E+00 ( 16.188eV) - 0.5740099E+00 ( 15.620eV) - 0.5710871E+00 ( 15.540eV) - 0.5403233E+00 ( 14.703eV) - 0.5372646E+00 ( 14.620eV) - 0.5173319E+00 ( 14.077eV) - 0.5102685E+00 ( 13.885eV) - 0.5049736E+00 ( 13.741eV) - 0.4761014E+00 ( 12.955eV) - 0.4722269E+00 ( 12.850eV) - 0.4678984E+00 ( 12.732eV) - 0.4469046E+00 ( 12.161eV) - 0.4334723E+00 ( 11.795eV) - 0.4185545E+00 ( 11.390eV) - 0.4178994E+00 ( 11.372eV) - 0.4067767E+00 ( 11.069eV) - 0.3818760E+00 ( 10.391eV) - 0.3748754E+00 ( 10.201eV) - 0.3556479E+00 ( 9.678eV) - 0.3491832E+00 ( 9.502eV) - 0.3316531E+00 ( 9.025eV) - 0.3208014E+00 ( 8.730eV) - 0.3105537E+00 ( 8.451eV) - 0.2997278E+00 ( 8.156eV) - 0.2940684E+00 ( 8.002eV) - 0.2642854E+00 ( 7.192eV) - 0.2635136E+00 ( 7.171eV) - 0.2191611E+00 ( 5.964eV) - 0.2181950E+00 ( 5.937eV) - 0.1929603E+00 ( 5.251eV) - 0.1822434E+00 ( 4.959eV) - 0.1679161E+00 ( 4.569eV) - 0.1542250E+00 ( 4.197eV) - 0.1119858E+00 ( 3.047eV) - -0.3798216E-01 ( -1.034eV) - -0.8456886E-01 ( -2.301eV) - -0.1184487E+00 ( -3.223eV) - -0.1314990E+00 ( -3.578eV) - -0.1597814E+00 ( -4.348eV) - -0.1735336E+00 ( -4.722eV) - -0.1784469E+00 ( -4.856eV) - -0.2216204E+00 ( -6.031eV) - -0.2579601E+00 ( -7.020eV) - -0.2958123E+00 ( -8.050eV) - -0.3142082E+00 ( -8.550eV) - -0.4099025E+00 ( -11.154eV) - - Total PSPW energy : -0.2087580285E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313298E+01 - main loop : 0.150572E+02 - epilogue : 0.370789E-01 - total : 0.182272E+02 - cputime/step: 0.155229E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119268E+00 0.122957E-02 - dot products : 0.286828E+01 0.295699E-01 - geodesic : 0.284858E+01 0.293668E-01 - ffm_dgemm : 0.530599E+00 0.547009E-02 - fmf_dgemm : 0.211763E+01 0.218312E-01 - m_diagonalize : 0.494132E-01 0.509414E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346667E+00 0.357388E-02 - local pseudopotentials : 0.802040E-03 0.826845E-05 - non-local pseudopotentials : 0.369218E+01 0.380637E-01 - hartree potentials : 0.134959E-01 0.139133E-03 - ion-ion interaction : 0.149161E+01 0.153775E-01 - structure factors : 0.117258E+00 0.120885E-02 - phase factors : 0.619888E-04 0.639060E-06 - masking and packing : 0.481755E+00 0.496655E-02 - queue fft : 0.456461E+01 0.470579E-01 - queue fft (serial) : 0.248656E+01 0.256347E-01 - queue fft (message passing): 0.172072E+01 0.177393E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:06:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.865 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.959 - alpha= 90.346 beta= 95.162 gamma= 90.915 - omega= 724.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62815490 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087585081E+03 -0.18414E-05 0.24613E-03 - 20 -0.2087585116E+03 -0.37916E-07 0.12392E-06 - 30 -0.2087585117E+03 -0.10836E-08 0.24073E-08 - 40 -0.2087585117E+03 -0.85745E-09 0.38990E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:06:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087585117E+03 ( -0.99409E+01/ion) - total orbital energy: 0.2309949609E+02 ( 0.48124E+00/electron) - hartree energy : 0.4696354681E+02 ( 0.97841E+00/electron) - exc-corr energy : -0.5265935756E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2003349861E+03 ( -0.95398E+01/ion) - - kinetic (planewave) : 0.1486898897E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1471675872E+03 ( -0.30660E+01/electron) - V_nl (planewave) : -0.4250017454E+01 ( -0.88542E-01/electron) - V_Coul (planewave) : 0.9392709363E+02 ( 0.19568E+01/electron) - V_xc. (planewave) : -0.6809988264E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8446464912E+00 - - orbital energies: - 0.6612825E+00 ( 17.995eV) - 0.6083121E+00 ( 16.553eV) - 0.5944011E+00 ( 16.175eV) - 0.5735707E+00 ( 15.608eV) - 0.5708007E+00 ( 15.532eV) - 0.5398798E+00 ( 14.691eV) - 0.5366017E+00 ( 14.602eV) - 0.5168733E+00 ( 14.065eV) - 0.5097463E+00 ( 13.871eV) - 0.5046323E+00 ( 13.732eV) - 0.4758099E+00 ( 12.948eV) - 0.4717434E+00 ( 12.837eV) - 0.4674946E+00 ( 12.721eV) - 0.4463921E+00 ( 12.147eV) - 0.4331818E+00 ( 11.788eV) - 0.4177214E+00 ( 11.367eV) - 0.4176099E+00 ( 11.364eV) - 0.4064156E+00 ( 11.059eV) - 0.3814882E+00 ( 10.381eV) - 0.3746291E+00 ( 10.194eV) - 0.3550419E+00 ( 9.661eV) - 0.3487960E+00 ( 9.491eV) - 0.3311481E+00 ( 9.011eV) - 0.3205711E+00 ( 8.723eV) - 0.3098412E+00 ( 8.431eV) - 0.2994044E+00 ( 8.147eV) - 0.2937094E+00 ( 7.992eV) - 0.2638238E+00 ( 7.179eV) - 0.2632001E+00 ( 7.162eV) - 0.2187333E+00 ( 5.952eV) - 0.2180115E+00 ( 5.932eV) - 0.1924005E+00 ( 5.236eV) - 0.1819411E+00 ( 4.951eV) - 0.1674264E+00 ( 4.556eV) - 0.1535996E+00 ( 4.180eV) - 0.1115833E+00 ( 3.036eV) - -0.3783450E-01 ( -1.030eV) - -0.8499454E-01 ( -2.313eV) - -0.1190070E+00 ( -3.238eV) - -0.1315161E+00 ( -3.579eV) - -0.1599707E+00 ( -4.353eV) - -0.1740389E+00 ( -4.736eV) - -0.1792592E+00 ( -4.878eV) - -0.2216382E+00 ( -6.031eV) - -0.2587339E+00 ( -7.041eV) - -0.2963760E+00 ( -8.065eV) - -0.3143910E+00 ( -8.555eV) - -0.4103098E+00 ( -11.165eV) - - Total PSPW energy : -0.2087585117E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314074E+01 - main loop : 0.110972E+02 - epilogue : 0.366840E-01 - total : 0.142746E+02 - cputime/step: 0.156299E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.904536E-01 0.127399E-02 - dot products : 0.205991E+01 0.290128E-01 - geodesic : 0.210279E+01 0.296168E-01 - ffm_dgemm : 0.404143E+00 0.569216E-02 - fmf_dgemm : 0.154057E+01 0.216981E-01 - m_diagonalize : 0.379205E-01 0.534091E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257022E+00 0.362003E-02 - local pseudopotentials : 0.670910E-03 0.944943E-05 - non-local pseudopotentials : 0.257056E+01 0.362051E-01 - hartree potentials : 0.978065E-02 0.137756E-03 - ion-ion interaction : 0.120571E+01 0.169818E-01 - structure factors : 0.876706E-01 0.123480E-02 - phase factors : 0.531673E-04 0.748836E-06 - masking and packing : 0.383446E+00 0.540065E-02 - queue fft : 0.339425E+01 0.478063E-01 - queue fft (serial) : 0.183493E+01 0.258440E-01 - queue fft (message passing): 0.129567E+01 0.182488E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:06:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:06:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.871 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.965 - alpha= 90.348 beta= 95.158 gamma= 90.913 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62804276 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:06:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087659139E+03 -0.99245E-06 0.12034E-03 - 20 -0.2087659158E+03 -0.20793E-07 0.80783E-07 - 30 -0.2087659158E+03 -0.64223E-09 0.12235E-08 - 40 -0.2087659158E+03 -0.30882E-09 0.20322E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087659158E+03 ( -0.99412E+01/ion) - total orbital energy: 0.2307253516E+02 ( 0.48068E+00/electron) - hartree energy : 0.4699527040E+02 ( 0.97907E+00/electron) - exc-corr energy : -0.5265468529E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002824151E+03 ( -0.95373E+01/ion) - - kinetic (planewave) : 0.1486824497E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1472472633E+03 ( -0.30677E+01/electron) - V_nl (planewave) : -0.4259272218E+01 ( -0.88735E-01/electron) - V_Coul (planewave) : 0.9399054080E+02 ( 0.19581E+01/electron) - V_xc. (planewave) : -0.6809391981E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8448200496E+00 - - orbital energies: - 0.6612405E+00 ( 17.993eV) - 0.6081278E+00 ( 16.548eV) - 0.5941312E+00 ( 16.167eV) - 0.5733178E+00 ( 15.601eV) - 0.5707808E+00 ( 15.532eV) - 0.5395663E+00 ( 14.682eV) - 0.5361115E+00 ( 14.588eV) - 0.5164815E+00 ( 14.054eV) - 0.5092086E+00 ( 13.856eV) - 0.5043742E+00 ( 13.725eV) - 0.4755438E+00 ( 12.940eV) - 0.4712184E+00 ( 12.823eV) - 0.4671855E+00 ( 12.713eV) - 0.4461149E+00 ( 12.140eV) - 0.4329729E+00 ( 11.782eV) - 0.4173801E+00 ( 11.358eV) - 0.4171691E+00 ( 11.352eV) - 0.4060286E+00 ( 11.049eV) - 0.3812412E+00 ( 10.374eV) - 0.3743504E+00 ( 10.187eV) - 0.3545961E+00 ( 9.649eV) - 0.3485681E+00 ( 9.485eV) - 0.3308476E+00 ( 9.003eV) - 0.3202241E+00 ( 8.714eV) - 0.3092412E+00 ( 8.415eV) - 0.2991099E+00 ( 8.139eV) - 0.2934178E+00 ( 7.984eV) - 0.2634884E+00 ( 7.170eV) - 0.2628611E+00 ( 7.153eV) - 0.2184610E+00 ( 5.945eV) - 0.2178400E+00 ( 5.928eV) - 0.1920706E+00 ( 5.227eV) - 0.1817741E+00 ( 4.946eV) - 0.1671241E+00 ( 4.548eV) - 0.1532106E+00 ( 4.169eV) - 0.1112389E+00 ( 3.027eV) - -0.3766771E-01 ( -1.025eV) - -0.8518260E-01 ( -2.318eV) - -0.1192857E+00 ( -3.246eV) - -0.1314893E+00 ( -3.578eV) - -0.1600579E+00 ( -4.355eV) - -0.1743174E+00 ( -4.743eV) - -0.1797694E+00 ( -4.892eV) - -0.2216040E+00 ( -6.030eV) - -0.2592223E+00 ( -7.054eV) - -0.2967323E+00 ( -8.075eV) - -0.3144697E+00 ( -8.557eV) - -0.4105528E+00 ( -11.172eV) - - Total PSPW energy : -0.2087659158E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311215E+01 - main loop : 0.112801E+02 - epilogue : 0.364020E-01 - total : 0.144287E+02 - cputime/step: 0.156668E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.899947E-01 0.124993E-02 - dot products : 0.214126E+01 0.297397E-01 - geodesic : 0.209374E+01 0.290798E-01 - ffm_dgemm : 0.391381E+00 0.543584E-02 - fmf_dgemm : 0.155165E+01 0.215507E-01 - m_diagonalize : 0.370114E-01 0.514047E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257443E+00 0.357560E-02 - local pseudopotentials : 0.897884E-03 0.124706E-04 - non-local pseudopotentials : 0.272507E+01 0.378481E-01 - hartree potentials : 0.101206E-01 0.140564E-03 - ion-ion interaction : 0.120980E+01 0.168028E-01 - structure factors : 0.910912E-01 0.126515E-02 - phase factors : 0.536442E-04 0.745058E-06 - masking and packing : 0.365460E+00 0.507584E-02 - queue fft : 0.338448E+01 0.470067E-01 - queue fft (serial) : 0.184095E+01 0.255688E-01 - queue fft (message passing): 0.128104E+01 0.177923E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:01 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.877 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.971 - alpha= 90.350 beta= 95.154 gamma= 90.912 - omega= 724.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62793016 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087681242E+03 -0.90398E-06 0.11323E-03 - 20 -0.2087681260E+03 -0.20370E-07 0.67877E-07 - 30 -0.2087681261E+03 -0.62838E-09 0.13895E-08 - 40 -0.2087681261E+03 -0.43369E-09 0.21906E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087681261E+03 ( -0.99413E+01/ion) - total orbital energy: 0.2304611813E+02 ( 0.48013E+00/electron) - hartree energy : 0.4702210430E+02 ( 0.97963E+00/electron) - exc-corr energy : -0.5264893295E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2002297242E+03 ( -0.95347E+01/ion) - - kinetic (planewave) : 0.1486596469E+03 ( 0.30971E+01/electron) - V_local (planewave) : -0.1473123693E+03 ( -0.30690E+01/electron) - V_nl (planewave) : -0.4258850882E+01 ( -0.88726E-01/electron) - V_Coul (planewave) : 0.9404420859E+02 ( 0.19593E+01/electron) - V_xc. (planewave) : -0.6808651723E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8449739481E+00 - - orbital energies: - 0.6613994E+00 ( 17.998eV) - 0.6077957E+00 ( 16.539eV) - 0.5937818E+00 ( 16.158eV) - 0.5729062E+00 ( 15.590eV) - 0.5704427E+00 ( 15.523eV) - 0.5392914E+00 ( 14.675eV) - 0.5356573E+00 ( 14.576eV) - 0.5161403E+00 ( 14.045eV) - 0.5088340E+00 ( 13.846eV) - 0.5040990E+00 ( 13.717eV) - 0.4753771E+00 ( 12.936eV) - 0.4708393E+00 ( 12.812eV) - 0.4669414E+00 ( 12.706eV) - 0.4457781E+00 ( 12.130eV) - 0.4328465E+00 ( 11.778eV) - 0.4172841E+00 ( 11.355eV) - 0.4165325E+00 ( 11.335eV) - 0.4057182E+00 ( 11.040eV) - 0.3811096E+00 ( 10.371eV) - 0.3741637E+00 ( 10.182eV) - 0.3541470E+00 ( 9.637eV) - 0.3483793E+00 ( 9.480eV) - 0.3305388E+00 ( 8.994eV) - 0.3199772E+00 ( 8.707eV) - 0.3087393E+00 ( 8.401eV) - 0.2988770E+00 ( 8.133eV) - 0.2931152E+00 ( 7.976eV) - 0.2631462E+00 ( 7.161eV) - 0.2626853E+00 ( 7.148eV) - 0.2181400E+00 ( 5.936eV) - 0.2177344E+00 ( 5.925eV) - 0.1916035E+00 ( 5.214eV) - 0.1815295E+00 ( 4.940eV) - 0.1668911E+00 ( 4.541eV) - 0.1527606E+00 ( 4.157eV) - 0.1109648E+00 ( 3.020eV) - -0.3753793E-01 ( -1.021eV) - -0.8548170E-01 ( -2.326eV) - -0.1196564E+00 ( -3.256eV) - -0.1314559E+00 ( -3.577eV) - -0.1601616E+00 ( -4.358eV) - -0.1746103E+00 ( -4.751eV) - -0.1803017E+00 ( -4.906eV) - -0.2215755E+00 ( -6.029eV) - -0.2597609E+00 ( -7.069eV) - -0.2971619E+00 ( -8.086eV) - -0.3145864E+00 ( -8.560eV) - -0.4108185E+00 ( -11.179eV) - - Total PSPW energy : -0.2087681261E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311444E+01 - main loop : 0.111180E+02 - epilogue : 0.374911E-01 - total : 0.142700E+02 - cputime/step: 0.152302E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.894473E-01 0.122530E-02 - dot products : 0.211463E+01 0.289676E-01 - geodesic : 0.189693E+01 0.259854E-01 - ffm_dgemm : 0.383463E+00 0.525292E-02 - fmf_dgemm : 0.149478E+01 0.204764E-01 - m_diagonalize : 0.366826E-01 0.502501E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.260260E+00 0.356520E-02 - local pseudopotentials : 0.699997E-03 0.958900E-05 - non-local pseudopotentials : 0.276486E+01 0.378747E-01 - hartree potentials : 0.105460E-01 0.144465E-03 - ion-ion interaction : 0.120554E+01 0.165143E-01 - structure factors : 0.943196E-01 0.129205E-02 - phase factors : 0.562668E-04 0.770778E-06 - masking and packing : 0.347486E+00 0.476009E-02 - queue fft : 0.335796E+01 0.459995E-01 - queue fft (serial) : 0.185541E+01 0.254166E-01 - queue fft (message passing): 0.123553E+01 0.169250E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.894 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.988 - alpha= 90.355 beta= 95.141 gamma= 90.907 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62758958 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087720837E+03 -0.74408E-05 0.98755E-03 - 20 -0.2087720982E+03 -0.16457E-06 0.53482E-06 - 30 -0.2087720985E+03 -0.49653E-08 0.10768E-07 - 40 -0.2087720986E+03 -0.67764E-09 0.20425E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087720986E+03 ( -0.99415E+01/ion) - total orbital energy: 0.2296910136E+02 ( 0.47852E+00/electron) - hartree energy : 0.4710282782E+02 ( 0.98131E+00/electron) - exc-corr energy : -0.5263143747E+02 ( -0.10965E+01/electron) - ion-ion energy : -0.2000709339E+03 ( -0.95272E+01/ion) - - kinetic (planewave) : 0.1485871853E+03 ( 0.30956E+01/electron) - V_local (planewave) : -0.1475055005E+03 ( -0.30730E+01/electron) - V_nl (planewave) : -0.4254239814E+01 ( -0.88630E-01/electron) - V_Coul (planewave) : 0.9420565563E+02 ( 0.19626E+01/electron) - V_xc. (planewave) : -0.6806399930E+02 ( -0.14180E+01/electron) - Virial Coefficient : -0.8454166737E+00 - - orbital energies: - 0.6615824E+00 ( 18.003eV) - 0.6070166E+00 ( 16.518eV) - 0.5928041E+00 ( 16.131eV) - 0.5721560E+00 ( 15.569eV) - 0.5696876E+00 ( 15.502eV) - 0.5384814E+00 ( 14.653eV) - 0.5342595E+00 ( 14.538eV) - 0.5155487E+00 ( 14.029eV) - 0.5078552E+00 ( 13.820eV) - 0.5033373E+00 ( 13.697eV) - 0.4747100E+00 ( 12.918eV) - 0.4694737E+00 ( 12.775eV) - 0.4661167E+00 ( 12.684eV) - 0.4446628E+00 ( 12.100eV) - 0.4325449E+00 ( 11.770eV) - 0.4165163E+00 ( 11.334eV) - 0.4144444E+00 ( 11.278eV) - 0.4049166E+00 ( 11.018eV) - 0.3805420E+00 ( 10.355eV) - 0.3734864E+00 ( 10.163eV) - 0.3528067E+00 ( 9.600eV) - 0.3476835E+00 ( 9.461eV) - 0.3296200E+00 ( 8.969eV) - 0.3195323E+00 ( 8.695eV) - 0.3073370E+00 ( 8.363eV) - 0.2982905E+00 ( 8.117eV) - 0.2923812E+00 ( 7.956eV) - 0.2621869E+00 ( 7.135eV) - 0.2619383E+00 ( 7.128eV) - 0.2172901E+00 ( 5.913eV) - 0.2172266E+00 ( 5.911eV) - 0.1905668E+00 ( 5.186eV) - 0.1810093E+00 ( 4.926eV) - 0.1661867E+00 ( 4.522eV) - 0.1515576E+00 ( 4.124eV) - 0.1100882E+00 ( 2.996eV) - -0.3729863E-01 ( -1.015eV) - -0.8625717E-01 ( -2.347eV) - -0.1207232E+00 ( -3.285eV) - -0.1314998E+00 ( -3.578eV) - -0.1604982E+00 ( -4.367eV) - -0.1755585E+00 ( -4.777eV) - -0.1818454E+00 ( -4.948eV) - -0.2216238E+00 ( -6.031eV) - -0.2612521E+00 ( -7.109eV) - -0.2982435E+00 ( -8.116eV) - -0.3149052E+00 ( -8.569eV) - -0.4115879E+00 ( -11.200eV) - - Total PSPW energy : -0.2087720986E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315310E+01 - main loop : 0.127459E+02 - epilogue : 0.364771E-01 - total : 0.159355E+02 - cputime/step: 0.153565E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103254E+00 0.124403E-02 - dot products : 0.245920E+01 0.296290E-01 - geodesic : 0.245268E+01 0.295503E-01 - ffm_dgemm : 0.459334E+00 0.553414E-02 - fmf_dgemm : 0.181693E+01 0.218908E-01 - m_diagonalize : 0.428581E-01 0.516363E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296633E+00 0.357389E-02 - local pseudopotentials : 0.606060E-03 0.730193E-05 - non-local pseudopotentials : 0.306284E+01 0.369016E-01 - hartree potentials : 0.115600E-01 0.139277E-03 - ion-ion interaction : 0.120110E+01 0.144711E-01 - structure factors : 0.960183E-01 0.115685E-02 - phase factors : 0.607967E-04 0.732491E-06 - masking and packing : 0.420740E+00 0.506916E-02 - queue fft : 0.388528E+01 0.468106E-01 - queue fft (serial) : 0.211726E+01 0.255092E-01 - queue fft (message passing): 0.147163E+01 0.177305E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:31 2011 <<< -warning: line search wanted E= -208.762762 found E= -208.758028 Flipped sign to alpha=-0.13 - - -------- - Step 59 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00460791 5.24680589 3.00043731 - 2 Si 14.0000 4.23092079 5.58953689 7.20937094 - 3 Si 14.0000 1.13887430 9.62170212 4.40570178 - 4 Si 14.0000 4.09665440 1.21464066 5.80410647 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94953145 7.90831169 8.86994690 - 7 Mg 12.0000 4.28599725 2.92803109 1.33986136 - 8 O 8.0000 0.65551741 8.26046634 1.71790474 - 9 O 8.0000 4.58001129 2.57587644 8.49190352 - 10 O 8.0000 3.55652379 6.69523735 3.93905702 - 11 O 8.0000 1.67900490 4.14110543 6.27075124 - 12 O 8.0000 1.68454372 4.52098396 0.16473088 - 13 O 8.0000 3.55098497 6.31535882 10.04507737 - 14 O 8.0000 1.67768368 1.40254490 2.67770484 - 15 O 8.0000 3.55784502 9.43379788 7.53210341 - 16 O 8.0000 4.57940406 10.50100375 3.45399748 - 17 O 8.0000 0.65612463 0.33533903 6.75581078 - 18 O 8.0000 -0.01317167 7.25123827 5.81494120 - 19 O 8.0000 5.24870037 3.58510451 4.39486706 - 20 H 1.0000 4.40599146 8.16083233 3.48276933 - 21 H 1.0000 0.82953723 2.67551045 6.72703893 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.894 > - a= 6.642 b= 10.989 c= 9.988 - alpha= 90.355 beta= 95.141 gamma= 90.907 - omega= 726.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:31 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.894 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.988 - alpha= 90.355 beta= 95.141 gamma= 90.907 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62758958 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087720986E+03 -0.28456E-09 0.30803E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087720986E+03 ( -0.99415E+01/ion) - total orbital energy: 0.2296910119E+02 ( 0.47852E+00/electron) - hartree energy : 0.4710282762E+02 ( 0.98131E+00/electron) - exc-corr energy : -0.5263143739E+02 ( -0.10965E+01/electron) - ion-ion energy : -0.2000709339E+03 ( -0.95272E+01/ion) - - kinetic (planewave) : 0.1485871839E+03 ( 0.30956E+01/electron) - V_local (planewave) : -0.1475054995E+03 ( -0.30730E+01/electron) - V_nl (planewave) : -0.4254239347E+01 ( -0.88630E-01/electron) - V_Coul (planewave) : 0.9420565524E+02 ( 0.19626E+01/electron) - V_xc. (planewave) : -0.6806399919E+02 ( -0.14180E+01/electron) - Virial Coefficient : -0.8454166734E+00 - - orbital energies: - 0.6615824E+00 ( 18.003eV) - 0.6070166E+00 ( 16.518eV) - 0.5928041E+00 ( 16.131eV) - 0.5721560E+00 ( 15.569eV) - 0.5696876E+00 ( 15.502eV) - 0.5384814E+00 ( 14.653eV) - 0.5342595E+00 ( 14.538eV) - 0.5155487E+00 ( 14.029eV) - 0.5078552E+00 ( 13.820eV) - 0.5033373E+00 ( 13.697eV) - 0.4747100E+00 ( 12.918eV) - 0.4694737E+00 ( 12.775eV) - 0.4661167E+00 ( 12.684eV) - 0.4446628E+00 ( 12.100eV) - 0.4325449E+00 ( 11.770eV) - 0.4165163E+00 ( 11.334eV) - 0.4144443E+00 ( 11.278eV) - 0.4049166E+00 ( 11.018eV) - 0.3805419E+00 ( 10.355eV) - 0.3734864E+00 ( 10.163eV) - 0.3528067E+00 ( 9.600eV) - 0.3476835E+00 ( 9.461eV) - 0.3296200E+00 ( 8.969eV) - 0.3195323E+00 ( 8.695eV) - 0.3073370E+00 ( 8.363eV) - 0.2982905E+00 ( 8.117eV) - 0.2923812E+00 ( 7.956eV) - 0.2621869E+00 ( 7.135eV) - 0.2619383E+00 ( 7.128eV) - 0.2172901E+00 ( 5.913eV) - 0.2172266E+00 ( 5.911eV) - 0.1905667E+00 ( 5.186eV) - 0.1810093E+00 ( 4.926eV) - 0.1661867E+00 ( 4.522eV) - 0.1515575E+00 ( 4.124eV) - 0.1100882E+00 ( 2.996eV) - -0.3729861E-01 ( -1.015eV) - -0.8625718E-01 ( -2.347eV) - -0.1207232E+00 ( -3.285eV) - -0.1314998E+00 ( -3.578eV) - -0.1604982E+00 ( -4.367eV) - -0.1755586E+00 ( -4.777eV) - -0.1818454E+00 ( -4.948eV) - -0.2216238E+00 ( -6.031eV) - -0.2612521E+00 ( -7.109eV) - -0.2982435E+00 ( -8.116eV) - -0.3149052E+00 ( -8.569eV) - -0.4115879E+00 ( -11.200eV) - - Total PSPW energy : -0.2087720986E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00304 0.00450 -0.01181 ) - 2 Si ( -0.00304 -0.00450 0.01181 ) - 3 Si ( 0.00947 -0.00865 -0.06775 ) - 4 Si ( -0.00947 0.00865 0.06775 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01067 -0.02542 0.01552 ) - 7 Mg ( 0.01067 0.02542 -0.01552 ) - 8 O ( 0.00291 -0.00088 0.03546 ) - 9 O ( -0.00291 0.00088 -0.03546 ) - 10 O ( -0.00518 0.02276 0.01497 ) - 11 O ( 0.00518 -0.02276 -0.01497 ) - 12 O ( -0.03366 0.01722 0.02704 ) - 13 O ( 0.03366 -0.01722 -0.02704 ) - 14 O ( -0.00461 -0.02686 -0.00920 ) - 15 O ( 0.00461 0.02686 0.00920 ) - 16 O ( 0.02997 -0.02724 0.00021 ) - 17 O ( -0.02997 0.02724 -0.00021 ) - 18 O ( 0.00432 0.01898 -0.01921 ) - 19 O ( -0.00432 -0.01898 0.01921 ) - 20 H ( 0.01598 -0.00111 -0.03629 ) - 21 H ( -0.01598 0.00111 0.03629 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.172683E+00 - |F|/nion = 0.822299E-02 - max|Fatom|= 0.689512E-01 ( 3.546eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03745 0.04235 -0.01719 ) - ( 0.05838 -0.01904 -0.05999 ) - ( -0.00225 -0.05160 0.12377 ) - =================================================== - |S| = 0.16985E+00 - pressure = 0.224E-01 au - = 0.660E+01 Mbar - = 0.660E+03 GPa - = 0.651E+07 atm - - - dE/da = -0.03825 - dE/db = -0.01920 - dE/dc = 0.12538 - dE/dalpha = 0.59053 - dE/dbeta = 0.00340 - dE/dgamma = -0.38457 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224413E+00 - main loop : 0.562447E+01 - epilogue : 0.358760E-01 - total : 0.588476E+01 - cputime/step: 0.140612E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344961E-01 0.862402E-02 - dot products : 0.345825E+00 0.864563E-01 - geodesic : 0.448401E-01 0.112100E-01 - ffm_dgemm : 0.145659E-01 0.364149E-02 - fmf_dgemm : 0.411587E-01 0.102897E-01 - m_diagonalize : 0.247812E-02 0.619531E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142777E-01 0.356942E-02 - local pseudopotentials : 0.526285E-02 0.131571E-02 - non-local pseudopotentials : 0.548363E+00 0.137091E+00 - hartree potentials : 0.628948E-03 0.157237E-03 - ion-ion interaction : 0.125236E+01 0.313091E+00 - structure factors : 0.332689E-01 0.831723E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.451665E-01 0.112916E-01 - queue fft : 0.183249E+00 0.458122E-01 - queue fft (serial) : 0.100949E+00 0.252373E-01 - queue fft (message passing): 0.679121E-01 0.169780E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:37 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 59 -208.77209856 -1.1D-02 0.68262 0.20225 0.00315 0.02632 4617.3 - - - Restricting large step in mode 1 eval= 4.2D-01 step=-3.1D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.42 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99892108047714 47.99999999999999 1.0789195228610993E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.086 0.312 > - a2=< -0.038 10.994 0.007 > - a3=< -1.361 -0.065 9.770 > - reciprocal: b1=< 0.941 0.003 0.131 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 -0.001 0.639 > - lattice: a= 6.645 b= 10.994 c= 9.864 - alpha= 90.314 beta= 95.232 gamma= 90.942 - omega= 717.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62993553 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:07:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087044604E+03 -0.74757E-03 0.11984E+00 - 20 -0.2087059612E+03 -0.15099E-04 0.56144E-04 - 30 -0.2087059944E+03 -0.39471E-06 0.80546E-06 - 40 -0.2087059953E+03 -0.10740E-07 0.17455E-07 - 50 -0.2087059953E+03 -0.76227E-09 0.33631E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:07:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087059953E+03 ( -0.99384E+01/ion) - total orbital energy: 0.2352632279E+02 ( 0.49013E+00/electron) - hartree energy : 0.4639003982E+02 ( 0.96646E+00/electron) - exc-corr energy : -0.5275663676E+02 ( -0.10991E+01/electron) - ion-ion energy : -0.2013102989E+03 ( -0.95862E+01/ion) - - kinetic (planewave) : 0.1490690095E+03 ( 0.31056E+01/electron) - V_local (planewave) : -0.1458571836E+03 ( -0.30387E+01/electron) - V_nl (planewave) : -0.4240925330E+01 ( -0.88353E-01/electron) - V_Coul (planewave) : 0.9278007964E+02 ( 0.19329E+01/electron) - V_xc. (planewave) : -0.6822465744E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8421783115E+00 - - orbital energies: - 0.6569401E+00 ( 17.876eV) - 0.6137058E+00 ( 16.700eV) - 0.5997017E+00 ( 16.319eV) - 0.5798359E+00 ( 15.778eV) - 0.5741082E+00 ( 15.622eV) - 0.5455504E+00 ( 14.845eV) - 0.5446319E+00 ( 14.820eV) - 0.5196775E+00 ( 14.141eV) - 0.5173202E+00 ( 14.077eV) - 0.5074232E+00 ( 13.808eV) - 0.4802801E+00 ( 13.069eV) - 0.4775576E+00 ( 12.995eV) - 0.4719739E+00 ( 12.843eV) - 0.4521702E+00 ( 12.304eV) - 0.4347079E+00 ( 11.829eV) - 0.4284150E+00 ( 11.658eV) - 0.4217058E+00 ( 11.475eV) - 0.4095674E+00 ( 11.145eV) - 0.3848199E+00 ( 10.472eV) - 0.3746807E+00 ( 10.196eV) - 0.3649966E+00 ( 9.932eV) - 0.3522655E+00 ( 9.586eV) - 0.3372147E+00 ( 9.176eV) - 0.3227336E+00 ( 8.782eV) - 0.3213406E+00 ( 8.744eV) - 0.3023603E+00 ( 8.228eV) - 0.2969519E+00 ( 8.081eV) - 0.2688680E+00 ( 7.316eV) - 0.2664083E+00 ( 7.249eV) - 0.2244854E+00 ( 6.109eV) - 0.2188934E+00 ( 5.956eV) - 0.2012711E+00 ( 5.477eV) - 0.1843355E+00 ( 5.016eV) - 0.1727569E+00 ( 4.701eV) - 0.1618063E+00 ( 4.403eV) - 0.1172883E+00 ( 3.192eV) - -0.4237010E-01 ( -1.153eV) - -0.8021154E-01 ( -2.183eV) - -0.1119052E+00 ( -3.045eV) - -0.1329783E+00 ( -3.619eV) - -0.1587276E+00 ( -4.319eV) - -0.1697151E+00 ( -4.618eV) - -0.1697895E+00 ( -4.620eV) - -0.2239891E+00 ( -6.095eV) - -0.2481128E+00 ( -6.752eV) - -0.2886972E+00 ( -7.856eV) - -0.3138997E+00 ( -8.542eV) - -0.4051921E+00 ( -11.026eV) - - Total PSPW energy : -0.2087059953E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316165E+01 - main loop : 0.162764E+02 - epilogue : 0.387740E-01 - total : 0.194768E+02 - cputime/step: 0.153551E+00 ( 106 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.129987E+00 0.122630E-02 - dot products : 0.316578E+01 0.298658E-01 - geodesic : 0.327826E+01 0.309270E-01 - ffm_dgemm : 0.589375E+00 0.556014E-02 - fmf_dgemm : 0.232501E+01 0.219340E-01 - m_diagonalize : 0.556736E-01 0.525223E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.378285E+00 0.356872E-02 - local pseudopotentials : 0.685930E-03 0.647104E-05 - non-local pseudopotentials : 0.382017E+01 0.360393E-01 - hartree potentials : 0.147099E-01 0.138773E-03 - ion-ion interaction : 0.150235E+01 0.141731E-01 - structure factors : 0.120669E+00 0.113839E-02 - phase factors : 0.529289E-04 0.499329E-06 - masking and packing : 0.527083E+00 0.497248E-02 - queue fft : 0.497023E+01 0.468890E-01 - queue fft (serial) : 0.270350E+01 0.255047E-01 - queue fft (message passing): 0.187994E+01 0.177353E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:07:57 2011 <<< - Line search: - step= 0.42 grad=-1.0D-01 hess= 6.3D-01 energy= -208.705995 mode=bracket - new step= 0.08 predicted energy= -208.776338 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:07:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.870 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.643 b= 10.990 c= 9.964 - alpha= 90.347 beta= 95.159 gamma= 90.914 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62806887 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087612497E+03 -0.52596E-03 0.76763E-01 - 20 -0.2087622882E+03 -0.10900E-04 0.38996E-04 - 30 -0.2087623129E+03 -0.33298E-06 0.67205E-06 - 40 -0.2087623136E+03 -0.10489E-07 0.15556E-07 - 50 -0.2087623137E+03 -0.86382E-09 0.37963E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087623137E+03 ( -0.99411E+01/ion) - total orbital energy: 0.2307900270E+02 ( 0.48081E+00/electron) - hartree energy : 0.4695651438E+02 ( 0.97826E+00/electron) - exc-corr energy : -0.5265636175E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2003244335E+03 ( -0.95393E+01/ion) - - kinetic (planewave) : 0.1486828826E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1471662195E+03 ( -0.30660E+01/electron) - V_nl (planewave) : -0.4254695809E+01 ( -0.88639E-01/electron) - V_Coul (planewave) : 0.9391302875E+02 ( 0.19565E+01/electron) - V_xc. (planewave) : -0.6809599331E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447770026E+00 - - orbital energies: - 0.6606321E+00 ( 17.977eV) - 0.6081383E+00 ( 16.548eV) - 0.5942005E+00 ( 16.169eV) - 0.5735042E+00 ( 15.606eV) - 0.5704999E+00 ( 15.524eV) - 0.5395127E+00 ( 14.681eV) - 0.5365682E+00 ( 14.601eV) - 0.5162740E+00 ( 14.049eV) - 0.5094250E+00 ( 13.862eV) - 0.5042514E+00 ( 13.721eV) - 0.4754809E+00 ( 12.939eV) - 0.4715332E+00 ( 12.831eV) - 0.4671350E+00 ( 12.711eV) - 0.4463417E+00 ( 12.146eV) - 0.4327495E+00 ( 11.776eV) - 0.4174612E+00 ( 11.360eV) - 0.4173830E+00 ( 11.358eV) - 0.4058793E+00 ( 11.045eV) - 0.3810601E+00 ( 10.369eV) - 0.3742384E+00 ( 10.184eV) - 0.3551481E+00 ( 9.664eV) - 0.3484327E+00 ( 9.481eV) - 0.3309788E+00 ( 9.006eV) - 0.3200928E+00 ( 8.710eV) - 0.3100433E+00 ( 8.437eV) - 0.2992386E+00 ( 8.143eV) - 0.2934260E+00 ( 7.985eV) - 0.2635385E+00 ( 7.171eV) - 0.2628754E+00 ( 7.153eV) - 0.2185713E+00 ( 5.948eV) - 0.2177807E+00 ( 5.926eV) - 0.1926914E+00 ( 5.243eV) - 0.1817233E+00 ( 4.945eV) - 0.1673600E+00 ( 4.554eV) - 0.1536175E+00 ( 4.180eV) - 0.1115893E+00 ( 3.037eV) - -0.3834381E-01 ( -1.043eV) - -0.8516207E-01 ( -2.317eV) - -0.1189387E+00 ( -3.237eV) - -0.1317060E+00 ( -3.584eV) - -0.1601391E+00 ( -4.358eV) - -0.1743523E+00 ( -4.744eV) - -0.1794186E+00 ( -4.882eV) - -0.2220761E+00 ( -6.043eV) - -0.2586551E+00 ( -7.038eV) - -0.2962539E+00 ( -8.062eV) - -0.3145907E+00 ( -8.561eV) - -0.4102390E+00 ( -11.163eV) - - Total PSPW energy : -0.2087623137E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312506E+01 - main loop : 0.164644E+02 - epilogue : 0.363081E-01 - total : 0.196258E+02 - cputime/step: 0.156804E+00 ( 105 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.131825E+00 0.125548E-02 - dot products : 0.315582E+01 0.300554E-01 - geodesic : 0.338867E+01 0.322730E-01 - ffm_dgemm : 0.606246E+00 0.577377E-02 - fmf_dgemm : 0.244061E+01 0.232439E-01 - m_diagonalize : 0.552771E-01 0.526449E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.376773E+00 0.358831E-02 - local pseudopotentials : 0.571012E-03 0.543821E-05 - non-local pseudopotentials : 0.388565E+01 0.370062E-01 - hartree potentials : 0.145600E-01 0.138667E-03 - ion-ion interaction : 0.150430E+01 0.143267E-01 - structure factors : 0.120194E+00 0.114471E-02 - phase factors : 0.669956E-04 0.638054E-06 - masking and packing : 0.545628E+00 0.519646E-02 - queue fft : 0.501996E+01 0.478092E-01 - queue fft (serial) : 0.270420E+01 0.257543E-01 - queue fft (message passing): 0.192319E+01 0.183161E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.888 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.982 - alpha= 90.353 beta= 95.145 gamma= 90.909 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62771017 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087741459E+03 -0.19143E-04 0.26449E-02 - 20 -0.2087741843E+03 -0.42466E-06 0.14884E-05 - 30 -0.2087741852E+03 -0.13442E-07 0.26486E-07 - 40 -0.2087741853E+03 -0.92645E-09 0.58897E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087741853E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2299599981E+02 ( 0.47908E+00/electron) - hartree energy : 0.4707008273E+02 ( 0.98063E+00/electron) - exc-corr energy : -0.5263852143E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.2001347214E+03 ( -0.95302E+01/ion) - - kinetic (planewave) : 0.1486232882E+03 ( 0.30963E+01/electron) - V_local (planewave) : -0.1474322427E+03 ( -0.30715E+01/electron) - V_nl (planewave) : -0.4262070674E+01 ( -0.88793E-01/electron) - V_Coul (planewave) : 0.9414016547E+02 ( 0.19613E+01/electron) - V_xc. (planewave) : -0.6807314048E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8452732402E+00 - - orbital energies: - 0.6613618E+00 ( 17.997eV) - 0.6073708E+00 ( 16.528eV) - 0.5931200E+00 ( 16.140eV) - 0.5725080E+00 ( 15.579eV) - 0.5698820E+00 ( 15.507eV) - 0.5387253E+00 ( 14.660eV) - 0.5347800E+00 ( 14.552eV) - 0.5156605E+00 ( 14.032eV) - 0.5082178E+00 ( 13.829eV) - 0.5035135E+00 ( 13.701eV) - 0.4749043E+00 ( 12.923eV) - 0.4699047E+00 ( 12.787eV) - 0.4663856E+00 ( 12.691eV) - 0.4450080E+00 ( 12.109eV) - 0.4326165E+00 ( 11.772eV) - 0.4166917E+00 ( 11.339eV) - 0.4150516E+00 ( 11.294eV) - 0.4051161E+00 ( 11.024eV) - 0.3806554E+00 ( 10.358eV) - 0.3736908E+00 ( 10.169eV) - 0.3533414E+00 ( 9.615eV) - 0.3478686E+00 ( 9.466eV) - 0.3299616E+00 ( 8.979eV) - 0.3196449E+00 ( 8.698eV) - 0.3079947E+00 ( 8.381eV) - 0.2984978E+00 ( 8.123eV) - 0.2926305E+00 ( 7.963eV) - 0.2624903E+00 ( 7.143eV) - 0.2621577E+00 ( 7.134eV) - 0.2175489E+00 ( 5.920eV) - 0.2174172E+00 ( 5.916eV) - 0.1910861E+00 ( 5.200eV) - 0.1811945E+00 ( 4.931eV) - 0.1665054E+00 ( 4.531eV) - 0.1520579E+00 ( 4.138eV) - 0.1104541E+00 ( 3.006eV) - -0.3751800E-01 ( -1.021eV) - -0.8594187E-01 ( -2.339eV) - -0.1202286E+00 ( -3.272eV) - -0.1315120E+00 ( -3.579eV) - -0.1603926E+00 ( -4.365eV) - -0.1752103E+00 ( -4.768eV) - -0.1811980E+00 ( -4.931eV) - -0.2217013E+00 ( -6.033eV) - -0.2605618E+00 ( -7.090eV) - -0.2977269E+00 ( -8.102eV) - -0.3148035E+00 ( -8.566eV) - -0.4112212E+00 ( -11.190eV) - - Total PSPW energy : -0.2087741853E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311217E+01 - main loop : 0.130702E+02 - epilogue : 0.398412E-01 - total : 0.162222E+02 - cputime/step: 0.153767E+00 ( 85 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.105443E+00 0.124051E-02 - dot products : 0.251781E+01 0.296212E-01 - geodesic : 0.257067E+01 0.302432E-01 - ffm_dgemm : 0.484576E+00 0.570089E-02 - fmf_dgemm : 0.190482E+01 0.224096E-01 - m_diagonalize : 0.452726E-01 0.532619E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304025E+00 0.357677E-02 - local pseudopotentials : 0.576019E-03 0.677670E-05 - non-local pseudopotentials : 0.310492E+01 0.365284E-01 - hartree potentials : 0.120380E-01 0.141623E-03 - ion-ion interaction : 0.119590E+01 0.140694E-01 - structure factors : 0.977416E-01 0.114990E-02 - phase factors : 0.600815E-04 0.706841E-06 - masking and packing : 0.429395E+00 0.505171E-02 - queue fft : 0.397822E+01 0.468026E-01 - queue fft (serial) : 0.217019E+01 0.255317E-01 - queue fft (message passing): 0.150536E+01 0.177101E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:32 2011 <<< -warning: line search wanted E= -208.776338 found E= -208.762314 Backtracked to alpha= 0.02 - - -------- - Step 60 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00452238 5.24901225 2.99703709 - 2 Si 14.0000 4.23112184 5.58765161 7.20680612 - 3 Si 14.0000 1.13713680 9.62154843 4.40241443 - 4 Si 14.0000 4.09850742 1.21511543 5.80142878 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94984053 7.90870807 8.86736385 - 7 Mg 12.0000 4.28580369 2.92795579 1.33647936 - 8 O 8.0000 0.65489061 8.26191655 1.71719058 - 9 O 8.0000 4.58075360 2.57474731 8.48665262 - 10 O 8.0000 3.55539798 6.69791971 3.93778081 - 11 O 8.0000 1.68024623 4.13874415 6.26606240 - 12 O 8.0000 1.68232591 4.52198941 0.16583569 - 13 O 8.0000 3.55331830 6.31467445 10.03800752 - 14 O 8.0000 1.67954247 1.39986614 2.67451965 - 15 O 8.0000 3.55610175 9.43679772 7.52932356 - 16 O 8.0000 4.58192739 10.50018874 3.45240232 - 17 O 8.0000 0.65371683 0.33647512 6.75144089 - 18 O 8.0000 -0.01470729 7.25093546 5.81298896 - 19 O 8.0000 5.25035151 3.58572840 4.39085424 - 20 H 1.0000 4.40840567 8.16078491 3.47605238 - 21 H 1.0000 0.82723854 2.67587895 6.72779083 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.888 > - a= 6.642 b= 10.989 c= 9.982 - alpha= 90.353 beta= 95.145 gamma= 90.909 - omega= 725.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:32 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.888 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.982 - alpha= 90.353 beta= 95.145 gamma= 90.909 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62771017 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087741853E+03 -0.38897E-09 0.37526E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087741853E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2299599949E+02 ( 0.47908E+00/electron) - hartree energy : 0.4707008240E+02 ( 0.98063E+00/electron) - exc-corr energy : -0.5263852137E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.2001347214E+03 ( -0.95302E+01/ion) - - kinetic (planewave) : 0.1486232890E+03 ( 0.30963E+01/electron) - V_local (planewave) : -0.1474322427E+03 ( -0.30715E+01/electron) - V_nl (planewave) : -0.4262071184E+01 ( -0.88793E-01/electron) - V_Coul (planewave) : 0.9414016480E+02 ( 0.19613E+01/electron) - V_xc. (planewave) : -0.6807314041E+02 ( -0.14182E+01/electron) - Virial Coefficient : -0.8452732432E+00 - - orbital energies: - 0.6613618E+00 ( 17.997eV) - 0.6073708E+00 ( 16.528eV) - 0.5931200E+00 ( 16.140eV) - 0.5725080E+00 ( 15.579eV) - 0.5698820E+00 ( 15.507eV) - 0.5387253E+00 ( 14.660eV) - 0.5347800E+00 ( 14.552eV) - 0.5156605E+00 ( 14.032eV) - 0.5082178E+00 ( 13.829eV) - 0.5035135E+00 ( 13.701eV) - 0.4749043E+00 ( 12.923eV) - 0.4699047E+00 ( 12.787eV) - 0.4663856E+00 ( 12.691eV) - 0.4450080E+00 ( 12.109eV) - 0.4326165E+00 ( 11.772eV) - 0.4166917E+00 ( 11.339eV) - 0.4150516E+00 ( 11.294eV) - 0.4051161E+00 ( 11.024eV) - 0.3806554E+00 ( 10.358eV) - 0.3736908E+00 ( 10.169eV) - 0.3533414E+00 ( 9.615eV) - 0.3478686E+00 ( 9.466eV) - 0.3299616E+00 ( 8.979eV) - 0.3196449E+00 ( 8.698eV) - 0.3079947E+00 ( 8.381eV) - 0.2984978E+00 ( 8.123eV) - 0.2926305E+00 ( 7.963eV) - 0.2624903E+00 ( 7.143eV) - 0.2621577E+00 ( 7.134eV) - 0.2175489E+00 ( 5.920eV) - 0.2174172E+00 ( 5.916eV) - 0.1910861E+00 ( 5.200eV) - 0.1811945E+00 ( 4.931eV) - 0.1665054E+00 ( 4.531eV) - 0.1520579E+00 ( 4.138eV) - 0.1104540E+00 ( 3.006eV) - -0.3751799E-01 ( -1.021eV) - -0.8594188E-01 ( -2.339eV) - -0.1202286E+00 ( -3.272eV) - -0.1315120E+00 ( -3.579eV) - -0.1603926E+00 ( -4.365eV) - -0.1752103E+00 ( -4.768eV) - -0.1811980E+00 ( -4.931eV) - -0.2217013E+00 ( -6.033eV) - -0.2605618E+00 ( -7.090eV) - -0.2977270E+00 ( -8.102eV) - -0.3148035E+00 ( -8.566eV) - -0.4112212E+00 ( -11.190eV) - - Total PSPW energy : -0.2087741853E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00287 0.00440 -0.01036 ) - 2 Si ( -0.00287 -0.00440 0.01036 ) - 3 Si ( 0.01012 -0.00805 -0.06613 ) - 4 Si ( -0.01012 0.00805 0.06613 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01008 -0.02542 0.01454 ) - 7 Mg ( 0.01008 0.02542 -0.01454 ) - 8 O ( 0.00246 -0.00230 0.03515 ) - 9 O ( -0.00246 0.00230 -0.03515 ) - 10 O ( -0.00500 0.02160 0.01478 ) - 11 O ( 0.00500 -0.02160 -0.01478 ) - 12 O ( -0.03298 0.01682 0.02564 ) - 13 O ( 0.03298 -0.01682 -0.02564 ) - 14 O ( -0.00430 -0.02570 -0.00912 ) - 15 O ( 0.00430 0.02570 0.00912 ) - 16 O ( 0.02961 -0.02625 0.00043 ) - 17 O ( -0.02961 0.02625 -0.00043 ) - 18 O ( 0.00528 0.01932 -0.01914 ) - 19 O ( -0.00528 -0.01932 0.01914 ) - 20 H ( 0.01575 -0.00152 -0.03606 ) - 21 H ( -0.01575 0.00152 0.03606 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.168913E+00 - |F|/nion = 0.804347E-02 - max|Fatom|= 0.673866E-01 ( 3.465eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03754 0.04221 -0.01693 ) - ( 0.05805 -0.01957 -0.06043 ) - ( -0.00246 -0.05199 0.12084 ) - =================================================== - |S| = 0.16791E+00 - pressure = 0.212E-01 au - = 0.625E+01 Mbar - = 0.625E+03 GPa - = 0.617E+07 atm - - - dE/da = -0.03834 - dE/db = -0.01973 - dE/dc = 0.12244 - dE/dalpha = 0.59485 - dE/dbeta = 0.00476 - dE/dgamma = -0.38235 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229618E+00 - main loop : 0.562217E+01 - epilogue : 0.366030E-01 - total : 0.588839E+01 - cputime/step: 0.140554E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333190E-01 0.832975E-02 - dot products : 0.343033E+00 0.857581E-01 - geodesic : 0.463181E-01 0.115795E-01 - ffm_dgemm : 0.150301E-01 0.375754E-02 - fmf_dgemm : 0.429199E-01 0.107300E-01 - m_diagonalize : 0.246024E-02 0.615060E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143383E-01 0.358456E-02 - local pseudopotentials : 0.480008E-02 0.120002E-02 - non-local pseudopotentials : 0.557225E+00 0.139306E+00 - hartree potentials : 0.622749E-03 0.155687E-03 - ion-ion interaction : 0.125082E+01 0.312705E+00 - structure factors : 0.322323E-01 0.805807E-02 - phase factors : 0.660419E-04 0.165105E-04 - masking and packing : 0.485108E-01 0.121277E-01 - queue fft : 0.190568E+00 0.476419E-01 - queue fft (serial) : 0.102783E+00 0.256957E-01 - queue fft (message passing): 0.735526E-01 0.183882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 60 -208.77418526 -2.1D-03 0.66718 0.19770 0.00075 0.00615 4678.5 - ok - - Restricting overall step due to large component. alpha= 0.42 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99888740414685 48.00000000000001 1.1125958531508218E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.086 0.312 > - a2=< -0.038 10.994 0.007 > - a3=< -1.361 -0.065 9.764 > - reciprocal: b1=< 0.940 0.003 0.131 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 -0.001 0.639 > - lattice: a= 6.645 b= 10.994 c= 9.858 - alpha= 90.313 beta= 95.237 gamma= 90.943 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63004429 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:08:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087001909E+03 -0.27078E-03 0.40323E-01 - 20 -0.2087007275E+03 -0.52118E-05 0.20501E-04 - 30 -0.2087007388E+03 -0.13094E-06 0.28566E-06 - 40 -0.2087007391E+03 -0.39312E-08 0.59288E-08 - 50 -0.2087007391E+03 -0.80266E-09 0.85565E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:08:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087007391E+03 ( -0.99381E+01/ion) - total orbital energy: 0.2355446340E+02 ( 0.49072E+00/electron) - hartree energy : 0.4654129280E+02 ( 0.96961E+00/electron) - exc-corr energy : -0.5275538201E+02 ( -0.10991E+01/electron) - ion-ion energy : -0.2011818742E+03 ( -0.95801E+01/ion) - - kinetic (planewave) : 0.1490556219E+03 ( 0.31053E+01/electron) - V_local (planewave) : -0.1461194465E+03 ( -0.30442E+01/electron) - V_nl (planewave) : -0.4240951085E+01 ( -0.88353E-01/electron) - V_Coul (planewave) : 0.9308258560E+02 ( 0.19392E+01/electron) - V_xc. (planewave) : -0.6822334659E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8419753439E+00 - - orbital energies: - 0.6613250E+00 ( 17.996eV) - 0.6138449E+00 ( 16.704eV) - 0.6003890E+00 ( 16.338eV) - 0.5795452E+00 ( 15.770eV) - 0.5751749E+00 ( 15.651eV) - 0.5452917E+00 ( 14.838eV) - 0.5441553E+00 ( 14.807eV) - 0.5222835E+00 ( 14.212eV) - 0.5178939E+00 ( 14.093eV) - 0.5085101E+00 ( 13.837eV) - 0.4799905E+00 ( 13.061eV) - 0.4782269E+00 ( 13.013eV) - 0.4725579E+00 ( 12.859eV) - 0.4526561E+00 ( 12.317eV) - 0.4364193E+00 ( 11.876eV) - 0.4283820E+00 ( 11.657eV) - 0.4224738E+00 ( 11.496eV) - 0.4112853E+00 ( 11.192eV) - 0.3858010E+00 ( 10.498eV) - 0.3771600E+00 ( 10.263eV) - 0.3628188E+00 ( 9.873eV) - 0.3531930E+00 ( 9.611eV) - 0.3370973E+00 ( 9.173eV) - 0.3240007E+00 ( 8.817eV) - 0.3176566E+00 ( 8.644eV) - 0.3029396E+00 ( 8.243eV) - 0.2975418E+00 ( 8.097eV) - 0.2691488E+00 ( 7.324eV) - 0.2669170E+00 ( 7.263eV) - 0.2243261E+00 ( 6.104eV) - 0.2198093E+00 ( 5.981eV) - 0.1985169E+00 ( 5.402eV) - 0.1854523E+00 ( 5.046eV) - 0.1718929E+00 ( 4.677eV) - 0.1598408E+00 ( 4.350eV) - 0.1156151E+00 ( 3.146eV) - -0.3899260E-01 ( -1.061eV) - -0.7999745E-01 ( -2.177eV) - -0.1132644E+00 ( -3.082eV) - -0.1311148E+00 ( -3.568eV) - -0.1575445E+00 ( -4.287eV) - -0.1690473E+00 ( -4.600eV) - -0.1714749E+00 ( -4.666eV) - -0.2211310E+00 ( -6.017eV) - -0.2503915E+00 ( -6.814eV) - -0.2908265E+00 ( -7.914eV) - -0.3126127E+00 ( -8.507eV) - -0.4065039E+00 ( -11.062eV) - - Total PSPW energy : -0.2087007391E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311243E+01 - main loop : 0.154905E+02 - epilogue : 0.367560E-01 - total : 0.186396E+02 - cputime/step: 0.154905E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124077E+00 0.124077E-02 - dot products : 0.294690E+01 0.294690E-01 - geodesic : 0.302858E+01 0.302858E-01 - ffm_dgemm : 0.552783E+00 0.552783E-02 - fmf_dgemm : 0.223756E+01 0.223756E-01 - m_diagonalize : 0.523105E-01 0.523105E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.357347E+00 0.357347E-02 - local pseudopotentials : 0.625849E-03 0.625849E-05 - non-local pseudopotentials : 0.369923E+01 0.369923E-01 - hartree potentials : 0.142541E-01 0.142541E-03 - ion-ion interaction : 0.150016E+01 0.150016E-01 - structure factors : 0.116470E+00 0.116470E-02 - phase factors : 0.610352E-04 0.610352E-06 - masking and packing : 0.494482E+00 0.494482E-02 - queue fft : 0.469856E+01 0.469856E-01 - queue fft (serial) : 0.255836E+01 0.255836E-01 - queue fft (message passing): 0.177599E+01 0.177599E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:08:57 2011 <<< - Line search: - step= 0.42 grad=-7.6D-02 hess= 5.9D-01 energy= -208.700739 mode=bracket - new step= 0.06 predicted energy= -208.776650 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:08:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.869 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.963 - alpha= 90.347 beta= 95.159 gamma= 90.914 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62808039 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087606622E+03 -0.21521E-03 0.28931E-01 - 20 -0.2087610822E+03 -0.42603E-05 0.16093E-04 - 30 -0.2087610917E+03 -0.12067E-06 0.26323E-06 - 40 -0.2087610920E+03 -0.41697E-08 0.59466E-08 - 50 -0.2087610920E+03 -0.73975E-09 0.12591E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087610920E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2308114037E+02 ( 0.48086E+00/electron) - hartree energy : 0.4698480208E+02 ( 0.97885E+00/electron) - exc-corr energy : -0.5265575537E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2002969315E+03 ( -0.95379E+01/ion) - - kinetic (planewave) : 0.1486798155E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1472192044E+03 ( -0.30671E+01/electron) - V_nl (planewave) : -0.4253818361E+01 ( -0.88621E-01/electron) - V_Coul (planewave) : 0.9396960415E+02 ( 0.19577E+01/electron) - V_xc. (planewave) : -0.6809525656E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8447594229E+00 - - orbital energies: - 0.6613391E+00 ( 17.996eV) - 0.6081267E+00 ( 16.548eV) - 0.5943374E+00 ( 16.173eV) - 0.5734371E+00 ( 15.604eV) - 0.5707099E+00 ( 15.530eV) - 0.5396620E+00 ( 14.685eV) - 0.5363579E+00 ( 14.595eV) - 0.5165831E+00 ( 14.057eV) - 0.5094464E+00 ( 13.863eV) - 0.5044312E+00 ( 13.726eV) - 0.4755963E+00 ( 12.942eV) - 0.4714320E+00 ( 12.828eV) - 0.4672116E+00 ( 12.714eV) - 0.4463666E+00 ( 12.146eV) - 0.4330041E+00 ( 11.783eV) - 0.4175306E+00 ( 11.362eV) - 0.4173617E+00 ( 11.357eV) - 0.4061063E+00 ( 11.051eV) - 0.3812944E+00 ( 10.376eV) - 0.3744099E+00 ( 10.188eV) - 0.3547917E+00 ( 9.654eV) - 0.3485963E+00 ( 9.486eV) - 0.3309506E+00 ( 9.006eV) - 0.3203093E+00 ( 8.716eV) - 0.3094635E+00 ( 8.421eV) - 0.2992502E+00 ( 8.143eV) - 0.2934554E+00 ( 7.985eV) - 0.2636044E+00 ( 7.173eV) - 0.2629117E+00 ( 7.154eV) - 0.2185375E+00 ( 5.947eV) - 0.2178391E+00 ( 5.928eV) - 0.1922429E+00 ( 5.231eV) - 0.1818541E+00 ( 4.949eV) - 0.1672008E+00 ( 4.550eV) - 0.1532960E+00 ( 4.171eV) - 0.1113171E+00 ( 3.029eV) - -0.3778702E-01 ( -1.028eV) - -0.8512170E-01 ( -2.316eV) - -0.1192083E+00 ( -3.244eV) - -0.1314424E+00 ( -3.577eV) - -0.1599487E+00 ( -4.352eV) - -0.1742991E+00 ( -4.743eV) - -0.1797254E+00 ( -4.891eV) - -0.2216451E+00 ( -6.031eV) - -0.2590710E+00 ( -7.050eV) - -0.2966356E+00 ( -8.072eV) - -0.3144185E+00 ( -8.556eV) - -0.4104917E+00 ( -11.170eV) - - Total PSPW energy : -0.2087610920E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311077E+01 - main loop : 0.159711E+02 - epilogue : 0.409610E-01 - total : 0.191228E+02 - cputime/step: 0.155059E+00 ( 103 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.128267E+00 0.124531E-02 - dot products : 0.301465E+01 0.292685E-01 - geodesic : 0.311040E+01 0.301981E-01 - ffm_dgemm : 0.574715E+00 0.557976E-02 - fmf_dgemm : 0.233922E+01 0.227108E-01 - m_diagonalize : 0.530748E-01 0.515290E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.369130E+00 0.358378E-02 - local pseudopotentials : 0.581980E-03 0.565029E-05 - non-local pseudopotentials : 0.384790E+01 0.373583E-01 - hartree potentials : 0.142977E-01 0.138813E-03 - ion-ion interaction : 0.150357E+01 0.145977E-01 - structure factors : 0.118914E+00 0.115450E-02 - phase factors : 0.672340E-04 0.652758E-06 - masking and packing : 0.525981E+00 0.510661E-02 - queue fft : 0.489793E+01 0.475528E-01 - queue fft (serial) : 0.264954E+01 0.257237E-01 - queue fft (message passing): 0.186519E+01 0.181086E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:09:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.884 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.977 - alpha= 90.351 beta= 95.149 gamma= 90.910 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62780319 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087726129E+03 -0.45644E-05 0.54842E-03 - 20 -0.2087726220E+03 -0.98192E-07 0.36879E-06 - 30 -0.2087726222E+03 -0.31821E-08 0.62821E-08 - 40 -0.2087726222E+03 -0.92281E-09 0.84806E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087726222E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2301694149E+02 ( 0.47952E+00/electron) - hartree energy : 0.4705015701E+02 ( 0.98021E+00/electron) - exc-corr energy : -0.5264312837E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2001753511E+03 ( -0.95322E+01/ion) - - kinetic (planewave) : 0.1486416266E+03 ( 0.30967E+01/electron) - V_local (planewave) : -0.1473832367E+03 ( -0.30705E+01/electron) - V_nl (planewave) : -0.4262689621E+01 ( -0.88806E-01/electron) - V_Coul (planewave) : 0.9410031403E+02 ( 0.19604E+01/electron) - V_xc. (planewave) : -0.6807907282E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8451514423E+00 - - orbital energies: - 0.6613255E+00 ( 17.996eV) - 0.6075753E+00 ( 16.533eV) - 0.5934094E+00 ( 16.148eV) - 0.5726719E+00 ( 15.583eV) - 0.5700891E+00 ( 15.513eV) - 0.5390356E+00 ( 14.668eV) - 0.5352329E+00 ( 14.565eV) - 0.5158029E+00 ( 14.036eV) - 0.5085413E+00 ( 13.838eV) - 0.5036770E+00 ( 13.706eV) - 0.4751421E+00 ( 12.929eV) - 0.4702075E+00 ( 12.795eV) - 0.4666385E+00 ( 12.698eV) - 0.4452730E+00 ( 12.117eV) - 0.4327262E+00 ( 11.775eV) - 0.4168562E+00 ( 11.343eV) - 0.4154711E+00 ( 11.306eV) - 0.4053280E+00 ( 11.030eV) - 0.3808355E+00 ( 10.363eV) - 0.3738865E+00 ( 10.174eV) - 0.3536260E+00 ( 9.623eV) - 0.3480541E+00 ( 9.471eV) - 0.3302464E+00 ( 8.987eV) - 0.3197980E+00 ( 8.702eV) - 0.3083806E+00 ( 8.392eV) - 0.2986378E+00 ( 8.126eV) - 0.2928509E+00 ( 7.969eV) - 0.2628725E+00 ( 7.153eV) - 0.2623347E+00 ( 7.139eV) - 0.2177373E+00 ( 5.925eV) - 0.2175628E+00 ( 5.920eV) - 0.1913890E+00 ( 5.208eV) - 0.1813298E+00 ( 4.934eV) - 0.1666628E+00 ( 4.535eV) - 0.1523855E+00 ( 4.147eV) - 0.1107109E+00 ( 3.013eV) - -0.3755182E-01 ( -1.022eV) - -0.8573694E-01 ( -2.333eV) - -0.1199672E+00 ( -3.265eV) - -0.1314608E+00 ( -3.577eV) - -0.1602620E+00 ( -4.361eV) - -0.1749665E+00 ( -4.761eV) - -0.1808305E+00 ( -4.921eV) - -0.2216490E+00 ( -6.031eV) - -0.2601843E+00 ( -7.080eV) - -0.2974780E+00 ( -8.095eV) - -0.3147093E+00 ( -8.564eV) - -0.4110378E+00 ( -11.185eV) - - Total PSPW energy : -0.2087726222E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311245E+01 - main loop : 0.120494E+02 - epilogue : 0.377760E-01 - total : 0.151996E+02 - cputime/step: 0.156486E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.945144E-01 0.122746E-02 - dot products : 0.225963E+01 0.293458E-01 - geodesic : 0.232389E+01 0.301804E-01 - ffm_dgemm : 0.436543E+00 0.566939E-02 - fmf_dgemm : 0.176588E+01 0.229335E-01 - m_diagonalize : 0.399067E-01 0.518269E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275728E+00 0.358088E-02 - local pseudopotentials : 0.756979E-03 0.983090E-05 - non-local pseudopotentials : 0.288314E+01 0.374434E-01 - hartree potentials : 0.109017E-01 0.141580E-03 - ion-ion interaction : 0.119599E+01 0.155323E-01 - structure factors : 0.931904E-01 0.121027E-02 - phase factors : 0.610352E-04 0.792664E-06 - masking and packing : 0.391599E+00 0.508570E-02 - queue fft : 0.362587E+01 0.470892E-01 - queue fft (serial) : 0.197764E+01 0.256837E-01 - queue fft (message passing): 0.137458E+01 0.178517E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:09:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.893 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.987 - alpha= 90.355 beta= 95.142 gamma= 90.907 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62761685 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087729393E+03 -0.18041E-05 0.23750E-03 - 20 -0.2087729427E+03 -0.37245E-07 0.12509E-06 - 30 -0.2087729428E+03 -0.10325E-08 0.23101E-08 - 40 -0.2087729428E+03 -0.72200E-09 0.33369E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:09:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087729428E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2297534903E+02 ( 0.47865E+00/electron) - hartree energy : 0.4708736144E+02 ( 0.98099E+00/electron) - exc-corr energy : -0.5263336302E+02 ( -0.10965E+01/electron) - ion-ion energy : -0.2000940403E+03 ( -0.95283E+01/ion) - - kinetic (planewave) : 0.1485969466E+03 ( 0.30958E+01/electron) - V_local (planewave) : -0.1474733688E+03 ( -0.30724E+01/electron) - V_nl (planewave) : -0.4256478721E+01 ( -0.88677E-01/electron) - V_Coul (planewave) : 0.9417472288E+02 ( 0.19620E+01/electron) - V_xc. (planewave) : -0.6806647293E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8453847838E+00 - - orbital energies: - 0.6613517E+00 ( 17.996eV) - 0.6071090E+00 ( 16.520eV) - 0.5928494E+00 ( 16.132eV) - 0.5722592E+00 ( 15.572eV) - 0.5696829E+00 ( 15.502eV) - 0.5385018E+00 ( 14.653eV) - 0.5344363E+00 ( 14.543eV) - 0.5155031E+00 ( 14.028eV) - 0.5079413E+00 ( 13.822eV) - 0.5033341E+00 ( 13.697eV) - 0.4747259E+00 ( 12.918eV) - 0.4696121E+00 ( 12.779eV) - 0.4661636E+00 ( 12.685eV) - 0.4447455E+00 ( 12.102eV) - 0.4324995E+00 ( 11.769eV) - 0.4165209E+00 ( 11.334eV) - 0.4146237E+00 ( 11.283eV) - 0.4049120E+00 ( 11.018eV) - 0.3805055E+00 ( 10.354eV) - 0.3735072E+00 ( 10.164eV) - 0.3530284E+00 ( 9.606eV) - 0.3476883E+00 ( 9.461eV) - 0.3297131E+00 ( 8.972eV) - 0.3195054E+00 ( 8.694eV) - 0.3076405E+00 ( 8.371eV) - 0.2983439E+00 ( 8.118eV) - 0.2924427E+00 ( 7.958eV) - 0.2622446E+00 ( 7.136eV) - 0.2619861E+00 ( 7.129eV) - 0.2173153E+00 ( 5.913eV) - 0.2173117E+00 ( 5.913eV) - 0.1908096E+00 ( 5.192eV) - 0.1810259E+00 ( 4.926eV) - 0.1663058E+00 ( 4.525eV) - 0.1517631E+00 ( 4.130eV) - 0.1102471E+00 ( 3.000eV) - -0.3749233E-01 ( -1.020eV) - -0.8619102E-01 ( -2.345eV) - -0.1205309E+00 ( -3.280eV) - -0.1315645E+00 ( -3.580eV) - -0.1605191E+00 ( -4.368eV) - -0.1754841E+00 ( -4.775eV) - -0.1816064E+00 ( -4.942eV) - -0.2217492E+00 ( -6.034eV) - -0.2609743E+00 ( -7.102eV) - -0.2980169E+00 ( -8.110eV) - -0.3149215E+00 ( -8.570eV) - -0.4114313E+00 ( -11.196eV) - - Total PSPW energy : -0.2087729428E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310683E+01 - main loop : 0.111305E+02 - epilogue : 0.354640E-01 - total : 0.142728E+02 - cputime/step: 0.154590E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.926566E-01 0.128690E-02 - dot products : 0.201569E+01 0.279957E-01 - geodesic : 0.206999E+01 0.287499E-01 - ffm_dgemm : 0.408993E+00 0.568046E-02 - fmf_dgemm : 0.159058E+01 0.220914E-01 - m_diagonalize : 0.376251E-01 0.522570E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258604E+00 0.359173E-02 - local pseudopotentials : 0.586033E-03 0.813935E-05 - non-local pseudopotentials : 0.254495E+01 0.353465E-01 - hartree potentials : 0.948310E-02 0.131710E-03 - ion-ion interaction : 0.120185E+01 0.166923E-01 - structure factors : 0.881765E-01 0.122467E-02 - phase factors : 0.660419E-04 0.917249E-06 - masking and packing : 0.400431E+00 0.556154E-02 - queue fft : 0.345797E+01 0.480274E-01 - queue fft (serial) : 0.185881E+01 0.258168E-01 - queue fft (message passing): 0.134733E+01 0.187129E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:09:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:09:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996221542067 48.00000000000000 3.7784579333788315E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.884 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.977 - alpha= 90.351 beta= 95.149 gamma= 90.910 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62780319 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:09:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087726399E+03 -0.14614E-05 0.22241E-03 - 20 -0.2087726427E+03 -0.29737E-07 0.10484E-06 - 30 -0.2087726428E+03 -0.74509E-09 0.18626E-08 - 40 -0.2087726428E+03 -0.64043E-09 0.28749E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087726428E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2301712522E+02 ( 0.47952E+00/electron) - hartree energy : 0.4705080608E+02 ( 0.98023E+00/electron) - exc-corr energy : -0.5264305144E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2001748882E+03 ( -0.95321E+01/ion) - - kinetic (planewave) : 0.1486412137E+03 ( 0.30967E+01/electron) - V_local (planewave) : -0.1473840125E+03 ( -0.30705E+01/electron) - V_nl (planewave) : -0.4262710439E+01 ( -0.88806E-01/electron) - V_Coul (planewave) : 0.9410161215E+02 ( 0.19605E+01/electron) - V_xc. (planewave) : -0.6807897777E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8451497762E+00 - - orbital energies: - 0.6613344E+00 ( 17.996eV) - 0.6075577E+00 ( 16.533eV) - 0.5934049E+00 ( 16.147eV) - 0.5726615E+00 ( 15.583eV) - 0.5700935E+00 ( 15.513eV) - 0.5390422E+00 ( 14.668eV) - 0.5352385E+00 ( 14.565eV) - 0.5158085E+00 ( 14.036eV) - 0.5085362E+00 ( 13.838eV) - 0.5036760E+00 ( 13.706eV) - 0.4751287E+00 ( 12.929eV) - 0.4702149E+00 ( 12.795eV) - 0.4666605E+00 ( 12.699eV) - 0.4452616E+00 ( 12.116eV) - 0.4327351E+00 ( 11.775eV) - 0.4168728E+00 ( 11.344eV) - 0.4154687E+00 ( 11.306eV) - 0.4053266E+00 ( 11.030eV) - 0.3808443E+00 ( 10.363eV) - 0.3739015E+00 ( 10.174eV) - 0.3536258E+00 ( 9.623eV) - 0.3480524E+00 ( 9.471eV) - 0.3302567E+00 ( 8.987eV) - 0.3197941E+00 ( 8.702eV) - 0.3083727E+00 ( 8.391eV) - 0.2986347E+00 ( 8.126eV) - 0.2928585E+00 ( 7.969eV) - 0.2628699E+00 ( 7.153eV) - 0.2623422E+00 ( 7.139eV) - 0.2177363E+00 ( 5.925eV) - 0.2175628E+00 ( 5.920eV) - 0.1913984E+00 ( 5.208eV) - 0.1813577E+00 ( 4.935eV) - 0.1666618E+00 ( 4.535eV) - 0.1523690E+00 ( 4.146eV) - 0.1107051E+00 ( 3.012eV) - -0.3755620E-01 ( -1.022eV) - -0.8573704E-01 ( -2.333eV) - -0.1199773E+00 ( -3.265eV) - -0.1314518E+00 ( -3.577eV) - -0.1602568E+00 ( -4.361eV) - -0.1749572E+00 ( -4.761eV) - -0.1808225E+00 ( -4.920eV) - -0.2216457E+00 ( -6.031eV) - -0.2601784E+00 ( -7.080eV) - -0.2974710E+00 ( -8.095eV) - -0.3147118E+00 ( -8.564eV) - -0.4110375E+00 ( -11.185eV) - - Total PSPW energy : -0.2087726428E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312119E+01 - main loop : 0.112313E+02 - epilogue : 0.428901E-01 - total : 0.143954E+02 - cputime/step: 0.155991E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.881310E-01 0.122404E-02 - dot products : 0.208648E+01 0.289789E-01 - geodesic : 0.200628E+01 0.278650E-01 - ffm_dgemm : 0.391205E+00 0.543340E-02 - fmf_dgemm : 0.160700E+01 0.223194E-01 - m_diagonalize : 0.368717E-01 0.512107E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257225E+00 0.357257E-02 - local pseudopotentials : 0.600100E-03 0.833472E-05 - non-local pseudopotentials : 0.278185E+01 0.386368E-01 - hartree potentials : 0.102336E-01 0.142134E-03 - ion-ion interaction : 0.119334E+01 0.165742E-01 - structure factors : 0.907836E-01 0.126088E-02 - phase factors : 0.600815E-04 0.834465E-06 - masking and packing : 0.355458E+00 0.493692E-02 - queue fft : 0.335925E+01 0.466563E-01 - queue fft (serial) : 0.183946E+01 0.255480E-01 - queue fft (message passing): 0.126019E+01 0.175026E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:00 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.884 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.977 - alpha= 90.351 beta= 95.149 gamma= 90.910 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62780319 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087726821E+03 -0.39761E-07 0.83829E-05 - 20 -0.2087726822E+03 -0.73213E-09 0.23750E-08 - 30 -0.2087726822E+03 -0.50534E-09 0.33582E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087726822E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2301747956E+02 ( 0.47953E+00/electron) - hartree energy : 0.4705209429E+02 ( 0.98025E+00/electron) - exc-corr energy : -0.5264289774E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2001739572E+03 ( -0.95321E+01/ion) - - kinetic (planewave) : 0.1486403778E+03 ( 0.30967E+01/electron) - V_local (planewave) : -0.1473855664E+03 ( -0.30705E+01/electron) - V_nl (planewave) : -0.4262732948E+01 ( -0.88807E-01/electron) - V_Coul (planewave) : 0.9410418858E+02 ( 0.19605E+01/electron) - V_xc. (planewave) : -0.6807878750E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8451465215E+00 - - orbital energies: - 0.6613543E+00 ( 17.997eV) - 0.6075214E+00 ( 16.532eV) - 0.5933974E+00 ( 16.147eV) - 0.5726406E+00 ( 15.582eV) - 0.5701043E+00 ( 15.513eV) - 0.5390553E+00 ( 14.669eV) - 0.5352494E+00 ( 14.565eV) - 0.5158191E+00 ( 14.036eV) - 0.5085251E+00 ( 13.838eV) - 0.5036734E+00 ( 13.706eV) - 0.4751022E+00 ( 12.928eV) - 0.4702289E+00 ( 12.796eV) - 0.4667044E+00 ( 12.700eV) - 0.4452401E+00 ( 12.116eV) - 0.4327535E+00 ( 11.776eV) - 0.4169058E+00 ( 11.345eV) - 0.4154639E+00 ( 11.305eV) - 0.4053241E+00 ( 11.030eV) - 0.3808618E+00 ( 10.364eV) - 0.3739317E+00 ( 10.175eV) - 0.3536251E+00 ( 9.623eV) - 0.3480486E+00 ( 9.471eV) - 0.3302774E+00 ( 8.987eV) - 0.3197870E+00 ( 8.702eV) - 0.3083559E+00 ( 8.391eV) - 0.2986284E+00 ( 8.126eV) - 0.2928732E+00 ( 7.970eV) - 0.2628641E+00 ( 7.153eV) - 0.2623565E+00 ( 7.139eV) - 0.2177339E+00 ( 5.925eV) - 0.2175621E+00 ( 5.920eV) - 0.1914166E+00 ( 5.209eV) - 0.1814131E+00 ( 4.937eV) - 0.1666587E+00 ( 4.535eV) - 0.1523350E+00 ( 4.145eV) - 0.1106921E+00 ( 3.012eV) - -0.3756256E-01 ( -1.022eV) - -0.8573774E-01 ( -2.333eV) - -0.1199980E+00 ( -3.265eV) - -0.1314328E+00 ( -3.576eV) - -0.1602456E+00 ( -4.361eV) - -0.1749398E+00 ( -4.760eV) - -0.1808083E+00 ( -4.920eV) - -0.2216380E+00 ( -6.031eV) - -0.2601679E+00 ( -7.080eV) - -0.2974581E+00 ( -8.094eV) - -0.3147174E+00 ( -8.564eV) - -0.4110382E+00 ( -11.185eV) - - Total PSPW energy : -0.2087726822E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.227535E+00 - main loop : 0.781957E+01 - epilogue : 0.409329E-01 - total : 0.808804E+01 - cputime/step: 0.156391E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.624938E-01 0.124988E-02 - dot products : 0.140871E+01 0.281741E-01 - geodesic : 0.131254E+01 0.262509E-01 - ffm_dgemm : 0.267928E+00 0.535857E-02 - fmf_dgemm : 0.109952E+01 0.219904E-01 - m_diagonalize : 0.249791E-01 0.499582E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178895E+00 0.357790E-02 - local pseudopotentials : 0.831127E-03 0.166225E-04 - non-local pseudopotentials : 0.193389E+01 0.386778E-01 - hartree potentials : 0.704479E-02 0.140896E-03 - ion-ion interaction : 0.893780E+00 0.178756E-01 - structure factors : 0.655892E-01 0.131178E-02 - phase factors : 0.641346E-04 0.128269E-05 - masking and packing : 0.255818E+00 0.511636E-02 - queue fft : 0.234287E+01 0.468574E-01 - queue fft (serial) : 0.128060E+01 0.256119E-01 - queue fft (message passing): 0.885860E+00 0.177172E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:08 2011 <<< -warning: line search wanted E= -208.776650 found E= -208.761092 Giving up search, set alpha= 0.01 - - -------- - Step 61 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00446584 5.24952773 2.99606045 - 2 Si 14.0000 4.23122359 5.58726061 7.20547174 - 3 Si 14.0000 1.13687086 9.62160496 4.40116798 - 4 Si 14.0000 4.09881857 1.21518338 5.80036422 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94982494 7.90872800 8.86583405 - 7 Mg 12.0000 4.28586449 2.92806034 1.33569815 - 8 O 8.0000 0.65472586 8.26221699 1.71688977 - 9 O 8.0000 4.58096357 2.57457135 8.48464243 - 10 O 8.0000 3.55514462 6.69850412 3.93709161 - 11 O 8.0000 1.68054481 4.13828422 6.26444059 - 12 O 8.0000 1.68179952 4.52223265 0.16609932 - 13 O 8.0000 3.55388991 6.31455569 10.03543288 - 14 O 8.0000 1.67992394 1.39927361 2.67353542 - 15 O 8.0000 3.55576549 9.43751473 7.52799678 - 16 O 8.0000 4.58250139 10.50001691 3.45180543 - 17 O 8.0000 0.65318804 0.33677143 6.74972677 - 18 O 8.0000 -0.01502840 7.25098541 5.81185044 - 19 O 8.0000 5.25071783 3.58580293 4.38968176 - 20 H 1.0000 4.40911987 8.16070344 3.47434038 - 21 H 1.0000 0.82656956 2.67608490 6.72719182 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.886 > - a= 6.642 b= 10.989 c= 9.980 - alpha= 90.352 beta= 95.147 gamma= 90.909 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.989 0.004 > - a3=< -1.362 -0.069 9.886 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.980 - alpha= 90.352 beta= 95.147 gamma= 90.909 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62775672 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087747987E+03 -0.20010E-06 0.24674E-04 - 20 -0.2087747990E+03 -0.33344E-08 0.12091E-07 - 30 -0.2087747990E+03 -0.97705E-09 0.12894E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087747990E+03 ( -0.99417E+01/ion) - total orbital energy: 0.2300633475E+02 ( 0.47930E+00/electron) - hartree energy : 0.4706146675E+02 ( 0.98045E+00/electron) - exc-corr energy : -0.5264110610E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2001550427E+03 ( -0.95312E+01/ion) - - kinetic (planewave) : 0.1486365059E+03 ( 0.30966E+01/electron) - V_local (planewave) : -0.1474117296E+03 ( -0.30711E+01/electron) - V_nl (planewave) : -0.4264893290E+01 ( -0.88852E-01/electron) - V_Coul (planewave) : 0.9412293351E+02 ( 0.19609E+01/electron) - V_xc. (planewave) : -0.6807648176E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8452174678E+00 - - orbital energies: - 0.6613694E+00 ( 17.997eV) - 0.6075012E+00 ( 16.531eV) - 0.5932566E+00 ( 16.143eV) - 0.5726335E+00 ( 15.582eV) - 0.5699837E+00 ( 15.510eV) - 0.5388372E+00 ( 14.663eV) - 0.5349521E+00 ( 14.557eV) - 0.5157390E+00 ( 14.034eV) - 0.5083561E+00 ( 13.833eV) - 0.5036030E+00 ( 13.704eV) - 0.4749940E+00 ( 12.925eV) - 0.4700509E+00 ( 12.791eV) - 0.4664973E+00 ( 12.694eV) - 0.4451404E+00 ( 12.113eV) - 0.4326756E+00 ( 11.774eV) - 0.4167773E+00 ( 11.341eV) - 0.4152655E+00 ( 11.300eV) - 0.4052183E+00 ( 11.027eV) - 0.3807315E+00 ( 10.360eV) - 0.3737817E+00 ( 10.171eV) - 0.3534980E+00 ( 9.619eV) - 0.3479587E+00 ( 9.469eV) - 0.3300864E+00 ( 8.982eV) - 0.3197149E+00 ( 8.700eV) - 0.3081721E+00 ( 8.386eV) - 0.2985748E+00 ( 8.125eV) - 0.2927232E+00 ( 7.965eV) - 0.2626129E+00 ( 7.146eV) - 0.2622434E+00 ( 7.136eV) - 0.2176655E+00 ( 5.923eV) - 0.2174690E+00 ( 5.918eV) - 0.1912236E+00 ( 5.204eV) - 0.1812781E+00 ( 4.933eV) - 0.1666048E+00 ( 4.534eV) - 0.1522042E+00 ( 4.142eV) - 0.1105566E+00 ( 3.008eV) - -0.3752831E-01 ( -1.021eV) - -0.8581710E-01 ( -2.335eV) - -0.1200777E+00 ( -3.268eV) - -0.1314852E+00 ( -3.578eV) - -0.1603287E+00 ( -4.363eV) - -0.1750739E+00 ( -4.764eV) - -0.1809947E+00 ( -4.925eV) - -0.2216759E+00 ( -6.032eV) - -0.2603564E+00 ( -7.085eV) - -0.2975829E+00 ( -8.098eV) - -0.3147452E+00 ( -8.565eV) - -0.4111172E+00 ( -11.187eV) - - Total PSPW energy : -0.2087747990E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00282 0.00439 -0.00999 ) - 2 Si ( -0.00282 -0.00439 0.00999 ) - 3 Si ( 0.01028 -0.00792 -0.06574 ) - 4 Si ( -0.01028 0.00792 0.06574 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00988 -0.02540 0.01434 ) - 7 Mg ( 0.00988 0.02540 -0.01434 ) - 8 O ( 0.00236 -0.00256 0.03501 ) - 9 O ( -0.00236 0.00256 -0.03501 ) - 10 O ( -0.00493 0.02136 0.01474 ) - 11 O ( 0.00493 -0.02136 -0.01474 ) - 12 O ( -0.03278 0.01673 0.02529 ) - 13 O ( 0.03278 -0.01673 -0.02529 ) - 14 O ( -0.00417 -0.02542 -0.00911 ) - 15 O ( 0.00417 0.02542 0.00911 ) - 16 O ( 0.02952 -0.02604 0.00038 ) - 17 O ( -0.02952 0.02604 -0.00038 ) - 18 O ( 0.00545 0.01930 -0.01905 ) - 19 O ( -0.00545 -0.01930 0.01905 ) - 20 H ( 0.01569 -0.00161 -0.03601 ) - 21 H ( -0.01569 0.00161 0.03601 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.167938E+00 - |F|/nion = 0.799706E-02 - max|Fatom|= 0.670100E-01 ( 3.446eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03761 0.04214 -0.01687 ) - ( 0.05791 -0.01979 -0.06055 ) - ( -0.00259 -0.05210 0.11972 ) - =================================================== - |S| = 0.16716E+00 - pressure = 0.208E-01 au - = 0.611E+01 Mbar - = 0.611E+03 GPa - = 0.603E+07 atm - - - dE/da = -0.03842 - dE/db = -0.01995 - dE/dc = 0.12132 - dE/dalpha = 0.59601 - dE/dbeta = 0.00562 - dE/dgamma = -0.38144 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310746E+01 - main loop : 0.131693E+02 - epilogue : 0.370271E-01 - total : 0.163138E+02 - cputime/step: 0.243876E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.955179E-01 0.176885E-02 - dot products : 0.180441E+01 0.334150E-01 - geodesic : 0.159657E+01 0.295662E-01 - ffm_dgemm : 0.311935E+00 0.577658E-02 - fmf_dgemm : 0.120723E+01 0.223562E-01 - m_diagonalize : 0.291910E-01 0.540574E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.193721E+00 0.358743E-02 - local pseudopotentials : 0.482202E-02 0.892966E-04 - non-local pseudopotentials : 0.233242E+01 0.431930E-01 - hartree potentials : 0.747705E-02 0.138464E-03 - ion-ion interaction : 0.185202E+01 0.342966E-01 - structure factors : 0.847216E-01 0.156892E-02 - phase factors : 0.638962E-04 0.118326E-05 - masking and packing : 0.307213E+00 0.568912E-02 - queue fft : 0.256230E+01 0.474500E-01 - queue fft (serial) : 0.138545E+01 0.256564E-01 - queue fft (message passing): 0.985902E+00 0.182574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:24 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 61 -208.77479903 -6.1D-04 0.66338 0.19652 0.00028 0.00238 4784.6 - ok - - Restricting overall step due to large component. alpha= 0.49 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99884225092638 48.00000000000000 1.1577490736200957E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.087 0.312 > - a2=< -0.039 10.995 0.008 > - a3=< -1.361 -0.064 9.761 > - reciprocal: b1=< 0.940 0.003 0.131 > - b2=< 0.007 0.571 0.005 > - b3=< -0.030 -0.001 0.639 > - lattice: a= 6.646 b= 10.996 c= 9.856 - alpha= 90.304 beta= 95.236 gamma= 90.950 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63010289 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086996047E+03 -0.38564E-03 0.61364E-01 - 20 -0.2087003719E+03 -0.74720E-05 0.29864E-04 - 30 -0.2087003882E+03 -0.19139E-06 0.40289E-06 - 40 -0.2087003886E+03 -0.56598E-08 0.83879E-08 - 50 -0.2087003886E+03 -0.90394E-09 0.15252E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:10:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087003886E+03 ( -0.99381E+01/ion) - total orbital energy: 0.2355261459E+02 ( 0.49068E+00/electron) - hartree energy : 0.4651223930E+02 ( 0.96900E+00/electron) - exc-corr energy : -0.5275772464E+02 ( -0.10991E+01/electron) - ion-ion energy : -0.2012095084E+03 ( -0.95814E+01/ion) - - kinetic (planewave) : 0.1490622611E+03 ( 0.31055E+01/electron) - V_local (planewave) : -0.1460684976E+03 ( -0.30431E+01/electron) - V_nl (planewave) : -0.4239158375E+01 ( -0.88316E-01/electron) - V_Coul (planewave) : 0.9302447859E+02 ( 0.19380E+01/electron) - V_xc. (planewave) : -0.6822646910E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8419947852E+00 - - orbital energies: - 0.6595591E+00 ( 17.948eV) - 0.6137437E+00 ( 16.701eV) - 0.6004871E+00 ( 16.340eV) - 0.5795891E+00 ( 15.772eV) - 0.5752558E+00 ( 15.654eV) - 0.5448344E+00 ( 14.826eV) - 0.5447987E+00 ( 14.825eV) - 0.5215121E+00 ( 14.191eV) - 0.5180983E+00 ( 14.098eV) - 0.5078664E+00 ( 13.820eV) - 0.4798172E+00 ( 13.057eV) - 0.4782982E+00 ( 13.015eV) - 0.4724421E+00 ( 12.856eV) - 0.4531748E+00 ( 12.332eV) - 0.4357189E+00 ( 11.857eV) - 0.4290645E+00 ( 11.676eV) - 0.4226390E+00 ( 11.501eV) - 0.4108283E+00 ( 11.179eV) - 0.3856688E+00 ( 10.495eV) - 0.3763959E+00 ( 10.242eV) - 0.3639748E+00 ( 9.904eV) - 0.3530705E+00 ( 9.608eV) - 0.3369729E+00 ( 9.170eV) - 0.3235982E+00 ( 8.806eV) - 0.3187828E+00 ( 8.675eV) - 0.3026132E+00 ( 8.235eV) - 0.2973601E+00 ( 8.092eV) - 0.2697618E+00 ( 7.341eV) - 0.2666433E+00 ( 7.256eV) - 0.2248660E+00 ( 6.119eV) - 0.2189652E+00 ( 5.958eV) - 0.1996111E+00 ( 5.432eV) - 0.1852218E+00 ( 5.040eV) - 0.1718380E+00 ( 4.676eV) - 0.1604796E+00 ( 4.367eV) - 0.1158865E+00 ( 3.153eV) - -0.4022323E-01 ( -1.095eV) - -0.7993813E-01 ( -2.175eV) - -0.1127852E+00 ( -3.069eV) - -0.1318941E+00 ( -3.589eV) - -0.1577221E+00 ( -4.292eV) - -0.1691355E+00 ( -4.602eV) - -0.1708699E+00 ( -4.650eV) - -0.2222571E+00 ( -6.048eV) - -0.2492008E+00 ( -6.781eV) - -0.2897976E+00 ( -7.886eV) - -0.3131844E+00 ( -8.522eV) - -0.4061229E+00 ( -11.051eV) - - Total PSPW energy : -0.2087003886E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313773E+01 - main loop : 0.154266E+02 - epilogue : 0.362141E-01 - total : 0.186005E+02 - cputime/step: 0.154266E+00 ( 100 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.126532E+00 0.126532E-02 - dot products : 0.290516E+01 0.290516E-01 - geodesic : 0.306966E+01 0.306966E-01 - ffm_dgemm : 0.580380E+00 0.580380E-02 - fmf_dgemm : 0.226132E+01 0.226132E-01 - m_diagonalize : 0.539219E-01 0.539219E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.358782E+00 0.358782E-02 - local pseudopotentials : 0.544786E-03 0.544786E-05 - non-local pseudopotentials : 0.351193E+01 0.351193E-01 - hartree potentials : 0.135894E-01 0.135894E-03 - ion-ion interaction : 0.150131E+01 0.150131E-01 - structure factors : 0.113667E+00 0.113667E-02 - phase factors : 0.529289E-04 0.529289E-06 - masking and packing : 0.526326E+00 0.526326E-02 - queue fft : 0.480045E+01 0.480045E-01 - queue fft (serial) : 0.257733E+01 0.257733E-01 - queue fft (message passing): 0.184785E+01 0.184785E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:10:43 2011 <<< - Line search: - step= 0.49 grad=-7.5D-02 hess= 4.6D-01 energy= -208.700389 mode=bracket - new step= 0.08 predicted energy= -208.777825 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:10:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.068 9.865 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.643 b= 10.990 c= 9.959 - alpha= 90.344 beta= 95.162 gamma= 90.916 - omega= 724.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62815896 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:10:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087608665E+03 -0.29654E-03 0.42639E-01 - 20 -0.2087614483E+03 -0.59334E-05 0.22755E-04 - 30 -0.2087614616E+03 -0.17310E-06 0.36479E-06 - 40 -0.2087614620E+03 -0.58203E-08 0.82399E-08 - 50 -0.2087614621E+03 -0.88417E-09 0.17538E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087614621E+03 ( -0.99410E+01/ion) - total orbital energy: 0.2309608378E+02 ( 0.48117E+00/electron) - hartree energy : 0.4696523777E+02 ( 0.97844E+00/electron) - exc-corr energy : -0.5265984569E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2003330174E+03 ( -0.95397E+01/ion) - - kinetic (planewave) : 0.1486974934E+03 ( 0.30979E+01/electron) - V_local (planewave) : -0.1471757018E+03 ( -0.30662E+01/electron) - V_nl (planewave) : -0.4255628265E+01 ( -0.88659E-01/electron) - V_Coul (planewave) : 0.9393047553E+02 ( 0.19569E+01/electron) - V_xc. (planewave) : -0.6810055502E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8446773832E+00 - - orbital energies: - 0.6610666E+00 ( 17.989eV) - 0.6082852E+00 ( 16.552eV) - 0.5945617E+00 ( 16.179eV) - 0.5736633E+00 ( 15.610eV) - 0.5708689E+00 ( 15.534eV) - 0.5397375E+00 ( 14.687eV) - 0.5366937E+00 ( 14.604eV) - 0.5166319E+00 ( 14.058eV) - 0.5096660E+00 ( 13.869eV) - 0.5044689E+00 ( 13.727eV) - 0.4756638E+00 ( 12.944eV) - 0.4717076E+00 ( 12.836eV) - 0.4673452E+00 ( 12.717eV) - 0.4466277E+00 ( 12.153eV) - 0.4329545E+00 ( 11.781eV) - 0.4177808E+00 ( 11.368eV) - 0.4176398E+00 ( 11.365eV) - 0.4061994E+00 ( 11.053eV) - 0.3813267E+00 ( 10.377eV) - 0.3745116E+00 ( 10.191eV) - 0.3551784E+00 ( 9.665eV) - 0.3486765E+00 ( 9.488eV) - 0.3311081E+00 ( 9.010eV) - 0.3203242E+00 ( 8.717eV) - 0.3098882E+00 ( 8.433eV) - 0.2993241E+00 ( 8.145eV) - 0.2936346E+00 ( 7.990eV) - 0.2638457E+00 ( 7.180eV) - 0.2631142E+00 ( 7.160eV) - 0.2187866E+00 ( 5.954eV) - 0.2178485E+00 ( 5.928eV) - 0.1926003E+00 ( 5.241eV) - 0.1819367E+00 ( 4.951eV) - 0.1673467E+00 ( 4.554eV) - 0.1536153E+00 ( 4.180eV) - 0.1114924E+00 ( 3.034eV) - -0.3801169E-01 ( -1.034eV) - -0.8494312E-01 ( -2.311eV) - -0.1189108E+00 ( -3.236eV) - -0.1315138E+00 ( -3.579eV) - -0.1598832E+00 ( -4.351eV) - -0.1741178E+00 ( -4.738eV) - -0.1793432E+00 ( -4.880eV) - -0.2217893E+00 ( -6.035eV) - -0.2585939E+00 ( -7.037eV) - -0.2962684E+00 ( -8.062eV) - -0.3144253E+00 ( -8.556eV) - -0.4102792E+00 ( -11.164eV) - - Total PSPW energy : -0.2087614621E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310899E+01 - main loop : 0.158584E+02 - epilogue : 0.366931E-01 - total : 0.190041E+02 - cputime/step: 0.155475E+00 ( 102 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.127018E+00 0.124527E-02 - dot products : 0.307545E+01 0.301515E-01 - geodesic : 0.314414E+01 0.308249E-01 - ffm_dgemm : 0.569022E+00 0.557865E-02 - fmf_dgemm : 0.225834E+01 0.221406E-01 - m_diagonalize : 0.533752E-01 0.523287E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.364720E+00 0.357568E-02 - local pseudopotentials : 0.715971E-03 0.701932E-05 - non-local pseudopotentials : 0.380661E+01 0.373197E-01 - hartree potentials : 0.150313E-01 0.147366E-03 - ion-ion interaction : 0.149642E+01 0.146708E-01 - structure factors : 0.120074E+00 0.117719E-02 - phase factors : 0.550747E-04 0.539948E-06 - masking and packing : 0.508729E+00 0.498754E-02 - queue fft : 0.482467E+01 0.473007E-01 - queue fft (serial) : 0.261454E+01 0.256327E-01 - queue fft (message passing): 0.182561E+01 0.178982E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.881 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.974 - alpha= 90.350 beta= 95.151 gamma= 90.911 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62785783 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087735076E+03 -0.73170E-05 0.96176E-03 - 20 -0.2087735222E+03 -0.16021E-06 0.59489E-06 - 30 -0.2087735225E+03 -0.51303E-08 0.10099E-07 - 40 -0.2087735226E+03 -0.71766E-09 0.20341E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087735226E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2302845184E+02 ( 0.47976E+00/electron) - hartree energy : 0.4703913343E+02 ( 0.97998E+00/electron) - exc-corr energy : -0.5264616278E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2001996789E+03 ( -0.95333E+01/ion) - - kinetic (planewave) : 0.1486571579E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1473578464E+03 ( -0.30700E+01/electron) - V_nl (planewave) : -0.4266125793E+01 ( -0.88878E-01/electron) - V_Coul (planewave) : 0.9407826687E+02 ( 0.19600E+01/electron) - V_xc. (planewave) : -0.6808300071E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8450901917E+00 - - orbital energies: - 0.6612627E+00 ( 17.994eV) - 0.6077191E+00 ( 16.537eV) - 0.5935710E+00 ( 16.152eV) - 0.5728158E+00 ( 15.587eV) - 0.5702062E+00 ( 15.516eV) - 0.5391397E+00 ( 14.671eV) - 0.5354508E+00 ( 14.570eV) - 0.5158568E+00 ( 14.037eV) - 0.5086880E+00 ( 13.842eV) - 0.5037485E+00 ( 13.708eV) - 0.4752283E+00 ( 12.932eV) - 0.4703806E+00 ( 12.800eV) - 0.4667571E+00 ( 12.701eV) - 0.4454415E+00 ( 12.121eV) - 0.4327598E+00 ( 11.776eV) - 0.4169517E+00 ( 11.346eV) - 0.4157406E+00 ( 11.313eV) - 0.4054283E+00 ( 11.032eV) - 0.3808959E+00 ( 10.365eV) - 0.3739873E+00 ( 10.177eV) - 0.3538384E+00 ( 9.629eV) - 0.3481454E+00 ( 9.474eV) - 0.3303801E+00 ( 8.990eV) - 0.3198554E+00 ( 8.704eV) - 0.3086233E+00 ( 8.398eV) - 0.2987176E+00 ( 8.129eV) - 0.2929509E+00 ( 7.972eV) - 0.2630239E+00 ( 7.157eV) - 0.2624217E+00 ( 7.141eV) - 0.2178898E+00 ( 5.929eV) - 0.2175974E+00 ( 5.921eV) - 0.1915860E+00 ( 5.213eV) - 0.1814170E+00 ( 4.937eV) - 0.1667737E+00 ( 4.538eV) - 0.1525758E+00 ( 4.152eV) - 0.1108344E+00 ( 3.016eV) - -0.3761434E-01 ( -1.024eV) - -0.8559288E-01 ( -2.329eV) - -0.1197740E+00 ( -3.259eV) - -0.1314570E+00 ( -3.577eV) - -0.1601973E+00 ( -4.359eV) - -0.1748144E+00 ( -4.757eV) - -0.1805768E+00 ( -4.914eV) - -0.2216643E+00 ( -6.032eV) - -0.2599043E+00 ( -7.072eV) - -0.2972729E+00 ( -8.089eV) - -0.3146640E+00 ( -8.563eV) - -0.4109021E+00 ( -11.181eV) - - Total PSPW energy : -0.2087735226E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314518E+01 - main loop : 0.124895E+02 - epilogue : 0.402701E-01 - total : 0.156749E+02 - cputime/step: 0.154191E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100054E+00 0.123523E-02 - dot products : 0.229412E+01 0.283224E-01 - geodesic : 0.235711E+01 0.291002E-01 - ffm_dgemm : 0.464561E+00 0.573532E-02 - fmf_dgemm : 0.187369E+01 0.231320E-01 - m_diagonalize : 0.426810E-01 0.526926E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290294E+00 0.358388E-02 - local pseudopotentials : 0.724077E-03 0.893922E-05 - non-local pseudopotentials : 0.297049E+01 0.366728E-01 - hartree potentials : 0.114677E-01 0.141576E-03 - ion-ion interaction : 0.119792E+01 0.147891E-01 - structure factors : 0.935876E-01 0.115540E-02 - phase factors : 0.550747E-04 0.679934E-06 - masking and packing : 0.422677E+00 0.521823E-02 - queue fft : 0.383926E+01 0.473983E-01 - queue fft (serial) : 0.208357E+01 0.257231E-01 - queue fft (message passing): 0.146783E+01 0.181214E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.083 0.312 > - a2=< -0.036 10.989 0.003 > - a3=< -1.362 -0.069 9.891 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.631 > - lattice: a= 6.642 b= 10.989 c= 9.985 - alpha= 90.354 beta= 95.143 gamma= 90.908 - omega= 725.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62765524 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087732660E+03 -0.29411E-05 0.41964E-03 - 20 -0.2087732716E+03 -0.61129E-07 0.20981E-06 - 30 -0.2087732717E+03 -0.16875E-08 0.37886E-08 - 40 -0.2087732717E+03 -0.82092E-09 0.17797E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087732717E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2298449732E+02 ( 0.47884E+00/electron) - hartree energy : 0.4708118442E+02 ( 0.98086E+00/electron) - exc-corr energy : -0.5263549254E+02 ( -0.10966E+01/electron) - ion-ion energy : -0.2001103119E+03 ( -0.95291E+01/ion) - - kinetic (planewave) : 0.1486078104E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1474578357E+03 ( -0.30720E+01/electron) - V_nl (planewave) : -0.4258626418E+01 ( -0.88721E-01/electron) - V_Coul (planewave) : 0.9416236884E+02 ( 0.19617E+01/electron) - V_xc. (planewave) : -0.6806921979E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8453345268E+00 - - orbital energies: - 0.6614250E+00 ( 17.998eV) - 0.6072273E+00 ( 16.524eV) - 0.5929586E+00 ( 16.135eV) - 0.5723658E+00 ( 15.575eV) - 0.5697659E+00 ( 15.504eV) - 0.5386215E+00 ( 14.657eV) - 0.5345655E+00 ( 14.546eV) - 0.5156060E+00 ( 14.030eV) - 0.5080693E+00 ( 13.825eV) - 0.5034426E+00 ( 13.699eV) - 0.4748194E+00 ( 12.921eV) - 0.4697309E+00 ( 12.782eV) - 0.4662685E+00 ( 12.688eV) - 0.4448397E+00 ( 12.105eV) - 0.4325832E+00 ( 11.771eV) - 0.4165972E+00 ( 11.336eV) - 0.4147826E+00 ( 11.287eV) - 0.4050151E+00 ( 11.021eV) - 0.3805970E+00 ( 10.357eV) - 0.3735863E+00 ( 10.166eV) - 0.3531301E+00 ( 9.609eV) - 0.3477774E+00 ( 9.464eV) - 0.3298283E+00 ( 8.975eV) - 0.3195875E+00 ( 8.696eV) - 0.3077560E+00 ( 8.375eV) - 0.2984164E+00 ( 8.120eV) - 0.2925269E+00 ( 7.960eV) - 0.2623398E+00 ( 7.139eV) - 0.2620703E+00 ( 7.131eV) - 0.2173968E+00 ( 5.916eV) - 0.2173810E+00 ( 5.915eV) - 0.1908889E+00 ( 5.194eV) - 0.1811061E+00 ( 4.928eV) - 0.1663945E+00 ( 4.528eV) - 0.1518675E+00 ( 4.133eV) - 0.1103306E+00 ( 3.002eV) - -0.3745486E-01 ( -1.019eV) - -0.8608507E-01 ( -2.343eV) - -0.1204221E+00 ( -3.277eV) - -0.1315169E+00 ( -3.579eV) - -0.1604566E+00 ( -4.366eV) - -0.1753625E+00 ( -4.772eV) - -0.1814517E+00 ( -4.938eV) - -0.2216860E+00 ( -6.032eV) - -0.2608420E+00 ( -7.098eV) - -0.2979324E+00 ( -8.107eV) - -0.3148492E+00 ( -8.568eV) - -0.4113576E+00 ( -11.194eV) - - Total PSPW energy : -0.2087732717E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316010E+01 - main loop : 0.113801E+02 - epilogue : 0.372310E-01 - total : 0.145775E+02 - cputime/step: 0.155892E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.912855E-01 0.125049E-02 - dot products : 0.217577E+01 0.298050E-01 - geodesic : 0.214692E+01 0.294099E-01 - ffm_dgemm : 0.404440E+00 0.554027E-02 - fmf_dgemm : 0.159205E+01 0.218089E-01 - m_diagonalize : 0.377064E-01 0.516526E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.260520E+00 0.356877E-02 - local pseudopotentials : 0.785828E-03 0.107648E-04 - non-local pseudopotentials : 0.273933E+01 0.375250E-01 - hartree potentials : 0.103424E-01 0.141676E-03 - ion-ion interaction : 0.119186E+01 0.163268E-01 - structure factors : 0.920093E-01 0.126040E-02 - phase factors : 0.560284E-04 0.767512E-06 - masking and packing : 0.362448E+00 0.496504E-02 - queue fft : 0.339388E+01 0.464914E-01 - queue fft (serial) : 0.185800E+01 0.254521E-01 - queue fft (message passing): 0.127598E+01 0.174792E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996222666952 48.00000000000000 3.7773330475943112E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.881 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.974 - alpha= 90.350 beta= 95.151 gamma= 90.911 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62785783 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087735431E+03 -0.23999E-05 0.39297E-03 - 20 -0.2087735478E+03 -0.49635E-07 0.17739E-06 - 30 -0.2087735479E+03 -0.14423E-08 0.30779E-08 - 40 -0.2087735479E+03 -0.91804E-09 0.46548E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087735479E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2302864840E+02 ( 0.47976E+00/electron) - hartree energy : 0.4704002286E+02 ( 0.98000E+00/electron) - exc-corr energy : -0.5264606554E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2001989885E+03 ( -0.95333E+01/ion) - - kinetic (planewave) : 0.1486566190E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1473589998E+03 ( -0.30700E+01/electron) - V_nl (planewave) : -0.4266135802E+01 ( -0.88878E-01/electron) - V_Coul (planewave) : 0.9408004572E+02 ( 0.19600E+01/electron) - V_xc. (planewave) : -0.6808288063E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8450883078E+00 - - orbital energies: - 0.6612742E+00 ( 17.994eV) - 0.6076944E+00 ( 16.536eV) - 0.5935612E+00 ( 16.152eV) - 0.5728009E+00 ( 15.587eV) - 0.5702106E+00 ( 15.516eV) - 0.5391478E+00 ( 14.671eV) - 0.5354601E+00 ( 14.571eV) - 0.5158647E+00 ( 14.038eV) - 0.5086812E+00 ( 13.842eV) - 0.5037492E+00 ( 13.708eV) - 0.4752102E+00 ( 12.931eV) - 0.4703886E+00 ( 12.800eV) - 0.4667849E+00 ( 12.702eV) - 0.4454260E+00 ( 12.121eV) - 0.4327718E+00 ( 11.776eV) - 0.4169718E+00 ( 11.346eV) - 0.4157406E+00 ( 11.313eV) - 0.4054260E+00 ( 11.032eV) - 0.3809069E+00 ( 10.365eV) - 0.3740060E+00 ( 10.177eV) - 0.3538373E+00 ( 9.628eV) - 0.3481414E+00 ( 9.473eV) - 0.3303938E+00 ( 8.991eV) - 0.3198516E+00 ( 8.704eV) - 0.3086131E+00 ( 8.398eV) - 0.2987119E+00 ( 8.128eV) - 0.2929603E+00 ( 7.972eV) - 0.2630185E+00 ( 7.157eV) - 0.2624314E+00 ( 7.141eV) - 0.2178875E+00 ( 5.929eV) - 0.2175987E+00 ( 5.921eV) - 0.1915979E+00 ( 5.214eV) - 0.1814526E+00 ( 4.938eV) - 0.1667715E+00 ( 4.538eV) - 0.1525555E+00 ( 4.151eV) - 0.1108245E+00 ( 3.016eV) - -0.3761962E-01 ( -1.024eV) - -0.8559385E-01 ( -2.329eV) - -0.1197879E+00 ( -3.260eV) - -0.1314456E+00 ( -3.577eV) - -0.1601919E+00 ( -4.359eV) - -0.1748030E+00 ( -4.757eV) - -0.1805681E+00 ( -4.914eV) - -0.2216595E+00 ( -6.032eV) - -0.2598952E+00 ( -7.072eV) - -0.2972661E+00 ( -8.089eV) - -0.3146674E+00 ( -8.563eV) - -0.4109027E+00 ( -11.181eV) - - Total PSPW energy : -0.2087735479E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314656E+01 - main loop : 0.112269E+02 - epilogue : 0.411580E-01 - total : 0.144146E+02 - cputime/step: 0.155929E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.886319E-01 0.123100E-02 - dot products : 0.207419E+01 0.288082E-01 - geodesic : 0.201907E+01 0.280426E-01 - ffm_dgemm : 0.393485E+00 0.546507E-02 - fmf_dgemm : 0.161654E+01 0.224520E-01 - m_diagonalize : 0.364385E-01 0.506090E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257514E+00 0.357658E-02 - local pseudopotentials : 0.699043E-03 0.970893E-05 - non-local pseudopotentials : 0.275931E+01 0.383238E-01 - hartree potentials : 0.102990E-01 0.143041E-03 - ion-ion interaction : 0.119271E+01 0.165655E-01 - structure factors : 0.911348E-01 0.126576E-02 - phase factors : 0.548363E-04 0.761615E-06 - masking and packing : 0.359779E+00 0.499693E-02 - queue fft : 0.336456E+01 0.467300E-01 - queue fft (serial) : 0.184191E+01 0.255821E-01 - queue fft (message passing): 0.126544E+01 0.175756E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:47 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.037 10.990 0.004 > - a3=< -1.362 -0.069 9.881 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.974 - alpha= 90.350 beta= 95.151 gamma= 90.911 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62785783 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087735956E+03 -0.69145E-07 0.14943E-04 - 20 -0.2087735957E+03 -0.13832E-08 0.42231E-08 - 30 -0.2087735957E+03 -0.86889E-09 0.58748E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:11:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087735957E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2302903216E+02 ( 0.47977E+00/electron) - hartree energy : 0.4704179815E+02 ( 0.98004E+00/electron) - exc-corr energy : -0.5264587197E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2001975989E+03 ( -0.95332E+01/ion) - - kinetic (planewave) : 0.1486555329E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1473613243E+03 ( -0.30700E+01/electron) - V_nl (planewave) : -0.4266131536E+01 ( -0.88878E-01/electron) - V_Coul (planewave) : 0.9408359630E+02 ( 0.19601E+01/electron) - V_xc. (planewave) : -0.6808264117E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8450845945E+00 - - orbital energies: - 0.6612992E+00 ( 17.995eV) - 0.6076442E+00 ( 16.535eV) - 0.5935433E+00 ( 16.151eV) - 0.5727709E+00 ( 15.586eV) - 0.5702211E+00 ( 15.517eV) - 0.5391641E+00 ( 14.672eV) - 0.5354785E+00 ( 14.571eV) - 0.5158799E+00 ( 14.038eV) - 0.5086671E+00 ( 13.842eV) - 0.5037503E+00 ( 13.708eV) - 0.4751743E+00 ( 12.930eV) - 0.4704040E+00 ( 12.800eV) - 0.4668406E+00 ( 12.703eV) - 0.4453963E+00 ( 12.120eV) - 0.4327963E+00 ( 11.777eV) - 0.4170121E+00 ( 11.348eV) - 0.4157407E+00 ( 11.313eV) - 0.4054217E+00 ( 11.032eV) - 0.3809289E+00 ( 10.366eV) - 0.3740434E+00 ( 10.178eV) - 0.3538351E+00 ( 9.628eV) - 0.3481331E+00 ( 9.473eV) - 0.3304216E+00 ( 8.991eV) - 0.3198447E+00 ( 8.703eV) - 0.3085918E+00 ( 8.397eV) - 0.2987003E+00 ( 8.128eV) - 0.2929787E+00 ( 7.972eV) - 0.2630075E+00 ( 7.157eV) - 0.2624502E+00 ( 7.142eV) - 0.2178827E+00 ( 5.929eV) - 0.2176007E+00 ( 5.921eV) - 0.1916214E+00 ( 5.214eV) - 0.1815236E+00 ( 4.940eV) - 0.1667659E+00 ( 4.538eV) - 0.1525143E+00 ( 4.150eV) - 0.1108038E+00 ( 3.015eV) - -0.3762828E-01 ( -1.024eV) - -0.8559619E-01 ( -2.329eV) - -0.1198160E+00 ( -3.260eV) - -0.1314220E+00 ( -3.576eV) - -0.1601803E+00 ( -4.359eV) - -0.1747813E+00 ( -4.756eV) - -0.1805521E+00 ( -4.913eV) - -0.2216490E+00 ( -6.031eV) - -0.2598782E+00 ( -7.072eV) - -0.2972534E+00 ( -8.089eV) - -0.3146746E+00 ( -8.563eV) - -0.4109048E+00 ( -11.181eV) - - Total PSPW energy : -0.2087735957E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229625E+00 - main loop : 0.770209E+01 - epilogue : 0.355511E-01 - total : 0.796726E+01 - cputime/step: 0.160460E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.604801E-01 0.126000E-02 - dot products : 0.140175E+01 0.292031E-01 - geodesic : 0.141135E+01 0.294032E-01 - ffm_dgemm : 0.273135E+00 0.569031E-02 - fmf_dgemm : 0.108805E+01 0.226677E-01 - m_diagonalize : 0.253055E-01 0.527198E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.172240E+00 0.358834E-02 - local pseudopotentials : 0.784874E-03 0.163515E-04 - non-local pseudopotentials : 0.182806E+01 0.380845E-01 - hartree potentials : 0.670171E-02 0.139619E-03 - ion-ion interaction : 0.898759E+00 0.187241E-01 - structure factors : 0.646009E-01 0.134585E-02 - phase factors : 0.591278E-04 0.123183E-05 - masking and packing : 0.253795E+00 0.528739E-02 - queue fft : 0.226953E+01 0.472819E-01 - queue fft (serial) : 0.123312E+01 0.256900E-01 - queue fft (message passing): 0.866786E+00 0.180580E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:11:55 2011 <<< -warning: line search wanted E= -208.777825 found E= -208.761462 Giving up search, set alpha= 0.01 - - -------- - Step 62 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00436229 5.25021070 2.99496567 - 2 Si 14.0000 4.23138664 5.58674244 7.20408477 - 3 Si 14.0000 1.13655681 9.62167921 4.39978675 - 4 Si 14.0000 4.09919212 1.21527393 5.79926369 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94981065 7.90873672 8.86431438 - 7 Mg 12.0000 4.28593828 2.92821642 1.33473606 - 8 O 8.0000 0.65451840 8.26258642 1.71660590 - 9 O 8.0000 4.58123054 2.57436672 8.48244454 - 10 O 8.0000 3.55480248 6.69925382 3.93636688 - 11 O 8.0000 1.68094646 4.13769932 6.26268356 - 12 O 8.0000 1.68106476 4.52254826 0.16643231 - 13 O 8.0000 3.55468417 6.31440488 10.03261813 - 14 O 8.0000 1.68048026 1.39845040 2.67238126 - 15 O 8.0000 3.55526867 9.43850274 7.52666918 - 16 O 8.0000 4.58331016 10.49976487 3.45117622 - 17 O 8.0000 0.65243878 0.33718827 6.74787422 - 18 O 8.0000 -0.01546095 7.25107448 5.81065448 - 19 O 8.0000 5.25120988 3.58587865 4.38839596 - 20 H 1.0000 4.41012500 8.16049207 3.47214651 - 21 H 1.0000 0.82562393 2.67646106 6.72690393 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.990 0.004 > - a3=< -1.362 -0.069 9.883 > - a= 6.642 b= 10.990 c= 9.977 - alpha= 90.351 beta= 95.149 gamma= 90.910 - omega= 725.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:11:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.084 0.312 > - a2=< -0.036 10.990 0.004 > - a3=< -1.362 -0.069 9.883 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.642 b= 10.990 c= 9.977 - alpha= 90.351 beta= 95.149 gamma= 90.910 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62780732 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:11:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087727680E+03 -0.18224E-06 0.36812E-04 - 20 -0.2087727684E+03 -0.30129E-08 0.11888E-07 - 30 -0.2087727684E+03 -0.86654E-09 0.11043E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087727684E+03 ( -0.99416E+01/ion) - total orbital energy: 0.2301754070E+02 ( 0.47953E+00/electron) - hartree energy : 0.4704895070E+02 ( 0.98019E+00/electron) - exc-corr energy : -0.5264335663E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2001773726E+03 ( -0.95323E+01/ion) - - kinetic (planewave) : 0.1486428059E+03 ( 0.30967E+01/electron) - V_local (planewave) : -0.1473807667E+03 ( -0.30704E+01/electron) - V_nl (planewave) : -0.4263029012E+01 ( -0.88813E-01/electron) - V_Coul (planewave) : 0.9409790141E+02 ( 0.19604E+01/electron) - V_xc. (planewave) : -0.6807937087E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8451486397E+00 - - orbital energies: - 0.6612933E+00 ( 17.995eV) - 0.6075815E+00 ( 16.533eV) - 0.5934232E+00 ( 16.148eV) - 0.5726815E+00 ( 15.584eV) - 0.5700989E+00 ( 15.513eV) - 0.5390317E+00 ( 14.668eV) - 0.5352548E+00 ( 14.565eV) - 0.5157907E+00 ( 14.035eV) - 0.5085458E+00 ( 13.838eV) - 0.5036679E+00 ( 13.706eV) - 0.4751403E+00 ( 12.929eV) - 0.4702214E+00 ( 12.795eV) - 0.4666421E+00 ( 12.698eV) - 0.4452920E+00 ( 12.117eV) - 0.4327139E+00 ( 11.775eV) - 0.4168609E+00 ( 11.343eV) - 0.4154982E+00 ( 11.306eV) - 0.4053275E+00 ( 11.030eV) - 0.3808276E+00 ( 10.363eV) - 0.3738926E+00 ( 10.174eV) - 0.3536531E+00 ( 9.623eV) - 0.3480547E+00 ( 9.471eV) - 0.3302512E+00 ( 8.987eV) - 0.3197921E+00 ( 8.702eV) - 0.3084116E+00 ( 8.392eV) - 0.2986401E+00 ( 8.126eV) - 0.2928552E+00 ( 7.969eV) - 0.2628860E+00 ( 7.154eV) - 0.2623358E+00 ( 7.139eV) - 0.2177546E+00 ( 5.925eV) - 0.2175543E+00 ( 5.920eV) - 0.1914179E+00 ( 5.209eV) - 0.1813315E+00 ( 4.934eV) - 0.1666685E+00 ( 4.535eV) - 0.1524065E+00 ( 4.147eV) - 0.1107205E+00 ( 3.013eV) - -0.3757518E-01 ( -1.022eV) - -0.8572783E-01 ( -2.333eV) - -0.1199463E+00 ( -3.264eV) - -0.1314709E+00 ( -3.578eV) - -0.1602613E+00 ( -4.361eV) - -0.1749588E+00 ( -4.761eV) - -0.1808060E+00 ( -4.920eV) - -0.2216675E+00 ( -6.032eV) - -0.2601479E+00 ( -7.079eV) - -0.2974484E+00 ( -8.094eV) - -0.3147161E+00 ( -8.564eV) - -0.4110225E+00 ( -11.185eV) - - Total PSPW energy : -0.2087727684E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00261 0.00429 -0.00950 ) - 2 Si ( -0.00261 -0.00429 0.00950 ) - 3 Si ( 0.01023 -0.00788 -0.06505 ) - 4 Si ( -0.01023 0.00788 0.06505 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00971 -0.02541 0.01414 ) - 7 Mg ( 0.00971 0.02541 -0.01414 ) - 8 O ( 0.00527 -0.00070 0.03328 ) - 9 O ( -0.00527 0.00070 -0.03328 ) - 10 O ( -0.00710 0.01933 0.01585 ) - 11 O ( 0.00710 -0.01933 -0.01585 ) - 12 O ( -0.03636 0.01387 0.02688 ) - 13 O ( 0.03636 -0.01387 -0.02688 ) - 14 O ( -0.00357 -0.02474 -0.00931 ) - 15 O ( 0.00357 0.02474 0.00931 ) - 16 O ( 0.02829 -0.02628 0.00092 ) - 17 O ( -0.02829 0.02628 -0.00092 ) - 18 O ( 0.00226 0.01686 -0.01720 ) - 19 O ( -0.00226 -0.01686 0.01720 ) - 20 H ( 0.01554 -0.00180 -0.03591 ) - 21 H ( -0.01554 0.00180 0.03591 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.166279E+00 - |F|/nion = 0.791806E-02 - max|Fatom|= 0.663197E-01 ( 3.410eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03618 0.04286 -0.01751 ) - ( 0.05897 -0.01977 -0.06113 ) - ( -0.00370 -0.05260 0.11863 ) - =================================================== - |S| = 0.16706E+00 - pressure = 0.209E-01 au - = 0.615E+01 Mbar - = 0.615E+03 GPa - = 0.607E+07 atm - - - dE/da = -0.03705 - dE/db = -0.01993 - dE/dc = 0.12032 - dE/dalpha = 0.60183 - dE/dbeta = 0.01343 - dE/dgamma = -0.38852 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312285E+01 - main loop : 0.134511E+02 - epilogue : 0.366209E-01 - total : 0.166106E+02 - cputime/step: 0.244566E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.943584E-01 0.171561E-02 - dot products : 0.183629E+01 0.333872E-01 - geodesic : 0.165162E+01 0.300295E-01 - ffm_dgemm : 0.306907E+00 0.558013E-02 - fmf_dgemm : 0.124988E+01 0.227251E-01 - m_diagonalize : 0.287285E-01 0.522336E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.196887E+00 0.357977E-02 - local pseudopotentials : 0.502920E-02 0.914400E-04 - non-local pseudopotentials : 0.241553E+01 0.439188E-01 - hartree potentials : 0.765896E-02 0.139254E-03 - ion-ion interaction : 0.185150E+01 0.336636E-01 - structure factors : 0.849564E-01 0.154466E-02 - phase factors : 0.550747E-04 0.100136E-05 - masking and packing : 0.301767E+00 0.548667E-02 - queue fft : 0.260040E+01 0.472801E-01 - queue fft (serial) : 0.141768E+01 0.257761E-01 - queue fft (message passing): 0.987587E+00 0.179561E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:11 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 62 -208.77276838 2.0D-03 0.65631 0.19340 0.00031 0.00257 4891.4 - ok - - Forcing step in negative mode 1 eval=-8.1D+03 grad= 3.4D-01 step=-9.0D-03 - Limiting step in negative mode 2 eval=-7.4D-01 grad= 1.3D-01 step=-9.0D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991199277919 48.00000000000000 8.8007220810482067E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.991 0.005 > - a3=< -1.362 -0.067 9.869 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.644 b= 10.992 c= 9.962 - alpha= 90.334 beta= 95.159 gamma= 90.925 - omega= 724.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62820827 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087859629E+03 -0.74224E-03 0.14440E+00 - 20 -0.2087874522E+03 -0.16845E-04 0.56527E-04 - 30 -0.2087874918E+03 -0.55412E-06 0.10649E-05 - 40 -0.2087874932E+03 -0.17390E-07 0.26106E-07 - 50 -0.2087874932E+03 -0.79812E-09 0.74213E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087874932E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2300514589E+02 ( 0.47927E+00/electron) - hartree energy : 0.4713340280E+02 ( 0.98195E+00/electron) - exc-corr energy : -0.5268906489E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001106626E+03 ( -0.95291E+01/ion) - - kinetic (planewave) : 0.1488677818E+03 ( 0.31014E+01/electron) - V_local (planewave) : -0.1476630568E+03 ( -0.30763E+01/electron) - V_nl (planewave) : -0.4325893560E+01 ( -0.90123E-01/electron) - V_Coul (planewave) : 0.9426680560E+02 ( 0.19639E+01/electron) - V_xc. (planewave) : -0.6814049115E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454659187E+00 - - orbital energies: - 0.6505502E+00 ( 17.703eV) - 0.6058777E+00 ( 16.487eV) - 0.5918416E+00 ( 16.105eV) - 0.5732773E+00 ( 15.600eV) - 0.5682264E+00 ( 15.462eV) - 0.5416297E+00 ( 14.739eV) - 0.5363749E+00 ( 14.596eV) - 0.5121177E+00 ( 13.936eV) - 0.5079150E+00 ( 13.821eV) - 0.4991663E+00 ( 13.583eV) - 0.4753954E+00 ( 12.936eV) - 0.4702330E+00 ( 12.796eV) - 0.4678994E+00 ( 12.732eV) - 0.4471449E+00 ( 12.168eV) - 0.4280303E+00 ( 11.647eV) - 0.4234729E+00 ( 11.523eV) - 0.4176396E+00 ( 11.365eV) - 0.4021376E+00 ( 10.943eV) - 0.3812692E+00 ( 10.375eV) - 0.3689003E+00 ( 10.038eV) - 0.3602273E+00 ( 9.802eV) - 0.3473319E+00 ( 9.451eV) - 0.3307114E+00 ( 8.999eV) - 0.3160165E+00 ( 8.599eV) - 0.3159501E+00 ( 8.598eV) - 0.2971242E+00 ( 8.085eV) - 0.2936103E+00 ( 7.990eV) - 0.2653368E+00 ( 7.220eV) - 0.2608653E+00 ( 7.099eV) - 0.2227712E+00 ( 6.062eV) - 0.2111553E+00 ( 5.746eV) - 0.1986814E+00 ( 5.406eV) - 0.1799240E+00 ( 4.896eV) - 0.1656879E+00 ( 4.509eV) - 0.1580909E+00 ( 4.302eV) - 0.1103550E+00 ( 3.003eV) - -0.4728560E-01 ( -1.287eV) - -0.8484309E-01 ( -2.309eV) - -0.1154014E+00 ( -3.140eV) - -0.1389334E+00 ( -3.781eV) - -0.1650742E+00 ( -4.492eV) - -0.1725699E+00 ( -4.696eV) - -0.1749327E+00 ( -4.760eV) - -0.2310668E+00 ( -6.288eV) - -0.2497861E+00 ( -6.797eV) - -0.2884165E+00 ( -7.848eV) - -0.3228925E+00 ( -8.786eV) - -0.4091639E+00 ( -11.134eV) - - Total PSPW energy : -0.2087874932E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312367E+01 - main loop : 0.166190E+02 - epilogue : 0.398731E-01 - total : 0.197825E+02 - cputime/step: 0.153879E+00 ( 108 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.134654E+00 0.124679E-02 - dot products : 0.329835E+01 0.305402E-01 - geodesic : 0.340452E+01 0.315233E-01 - ffm_dgemm : 0.625478E+00 0.579146E-02 - fmf_dgemm : 0.238719E+01 0.221036E-01 - m_diagonalize : 0.569165E-01 0.527004E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.386699E+00 0.358055E-02 - local pseudopotentials : 0.684023E-03 0.633355E-05 - non-local pseudopotentials : 0.388300E+01 0.359537E-01 - hartree potentials : 0.151742E-01 0.140501E-03 - ion-ion interaction : 0.150418E+01 0.139275E-01 - structure factors : 0.123034E+00 0.113921E-02 - phase factors : 0.600815E-04 0.556310E-06 - masking and packing : 0.554809E+00 0.513712E-02 - queue fft : 0.507972E+01 0.470345E-01 - queue fft (serial) : 0.276466E+01 0.255987E-01 - queue fft (message passing): 0.192013E+01 0.177790E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:31 2011 <<< - Line search: - step= 0.50 grad=-8.1D-02 hess= 1.0D-01 energy= -208.787493 mode=downhill - new step= 0.39 predicted energy= -208.788674 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.085 0.312 > - a2=< -0.037 10.991 0.005 > - a3=< -1.362 -0.068 9.872 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.644 b= 10.991 c= 9.965 - alpha= 90.337 beta= 95.157 gamma= 90.921 - omega= 724.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62812274 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087858826E+03 -0.33701E-04 0.66090E-02 - 20 -0.2087859496E+03 -0.75719E-06 0.25807E-05 - 30 -0.2087859514E+03 -0.25457E-07 0.49451E-07 - 40 -0.2087859515E+03 -0.70889E-09 0.12081E-08 - 50 -0.2087859515E+03 -0.59057E-09 0.25419E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:12:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087859515E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2300957812E+02 ( 0.47937E+00/electron) - hartree energy : 0.4710045423E+02 ( 0.98126E+00/electron) - exc-corr energy : -0.5267909806E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2001431702E+03 ( -0.95306E+01/ion) - - kinetic (planewave) : 0.1488148206E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1475649158E+03 ( -0.30743E+01/electron) - V_nl (planewave) : -0.4314042308E+01 ( -0.89876E-01/electron) - V_Coul (planewave) : 0.9420090846E+02 ( 0.19625E+01/electron) - V_xc. (planewave) : -0.6812719288E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8453811386E+00 - - orbital energies: - 0.6528152E+00 ( 17.764eV) - 0.6061855E+00 ( 16.495eV) - 0.5922301E+00 ( 16.116eV) - 0.5729614E+00 ( 15.591eV) - 0.5684870E+00 ( 15.469eV) - 0.5400156E+00 ( 14.695eV) - 0.5368918E+00 ( 14.610eV) - 0.5129575E+00 ( 13.958eV) - 0.5081446E+00 ( 13.827eV) - 0.5000589E+00 ( 13.607eV) - 0.4747835E+00 ( 12.920eV) - 0.4707871E+00 ( 12.811eV) - 0.4675664E+00 ( 12.723eV) - 0.4468420E+00 ( 12.159eV) - 0.4290257E+00 ( 11.674eV) - 0.4219363E+00 ( 11.482eV) - 0.4172708E+00 ( 11.355eV) - 0.4029169E+00 ( 10.964eV) - 0.3807704E+00 ( 10.361eV) - 0.3708357E+00 ( 10.091eV) - 0.3588426E+00 ( 9.765eV) - 0.3474452E+00 ( 9.455eV) - 0.3305523E+00 ( 8.995eV) - 0.3167087E+00 ( 8.618eV) - 0.3142818E+00 ( 8.552eV) - 0.2976284E+00 ( 8.099eV) - 0.2936007E+00 ( 7.989eV) - 0.2645698E+00 ( 7.199eV) - 0.2612356E+00 ( 7.109eV) - 0.2217471E+00 ( 6.034eV) - 0.2128153E+00 ( 5.791eV) - 0.1971739E+00 ( 5.365eV) - 0.1803234E+00 ( 4.907eV) - 0.1659993E+00 ( 4.517eV) - 0.1568403E+00 ( 4.268eV) - 0.1103691E+00 ( 3.003eV) - -0.4520211E-01 ( -1.230eV) - -0.8508226E-01 ( -2.315eV) - -0.1162870E+00 ( -3.164eV) - -0.1372358E+00 ( -3.734eV) - -0.1641505E+00 ( -4.467eV) - -0.1742301E+00 ( -4.741eV) - -0.1748870E+00 ( -4.759eV) - -0.2289797E+00 ( -6.231eV) - -0.2519539E+00 ( -6.856eV) - -0.2902977E+00 ( -7.899eV) - -0.3210749E+00 ( -8.737eV) - -0.4094456E+00 ( -11.142eV) - - Total PSPW energy : -0.2087859515E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316166E+01 - main loop : 0.146494E+02 - epilogue : 0.361552E-01 - total : 0.178472E+02 - cputime/step: 0.152598E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119518E+00 0.124498E-02 - dot products : 0.281486E+01 0.293215E-01 - geodesic : 0.275081E+01 0.286542E-01 - ffm_dgemm : 0.524585E+00 0.546442E-02 - fmf_dgemm : 0.202466E+01 0.210902E-01 - m_diagonalize : 0.485835E-01 0.506078E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343210E+00 0.357511E-02 - local pseudopotentials : 0.677109E-03 0.705322E-05 - non-local pseudopotentials : 0.349640E+01 0.364208E-01 - hartree potentials : 0.135932E-01 0.141596E-03 - ion-ion interaction : 0.149359E+01 0.155582E-01 - structure factors : 0.116544E+00 0.121400E-02 - phase factors : 0.541210E-04 0.563761E-06 - masking and packing : 0.483455E+00 0.503599E-02 - queue fft : 0.447686E+01 0.466340E-01 - queue fft (serial) : 0.244723E+01 0.254920E-01 - queue fft (message passing): 0.168295E+01 0.175307E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:12:49 2011 <<< -warning: line search expected E= -208.788674 found E= -208.785951 Backtracking to alpha= 0.50 - - -------- - Step 63 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99957570 5.30656476 2.96408203 - 2 Si 14.0000 4.23800230 5.53292121 7.22146981 - 3 Si 14.0000 1.12894416 9.62706648 4.34237419 - 4 Si 14.0000 4.10863385 1.21241949 5.84317765 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.92489747 7.87297688 8.89299094 - 7 Mg 12.0000 4.31268054 2.96650909 1.29256090 - 8 O 8.0000 0.62910650 8.27454531 1.72918042 - 9 O 8.0000 4.60847151 2.56494066 8.45637142 - 10 O 8.0000 3.53291082 6.77244066 3.93887123 - 11 O 8.0000 1.70466719 4.06704530 6.24668061 - 12 O 8.0000 1.63276373 4.56264440 0.18641963 - 13 O 8.0000 3.60481427 6.27684156 9.99913221 - 14 O 8.0000 1.69801238 1.32596414 2.63417919 - 15 O 8.0000 3.53956563 9.51352182 7.55137265 - 16 O 8.0000 4.63463582 10.47119330 3.46866487 - 17 O 8.0000 0.60294219 0.36829266 6.71688697 - 18 O 8.0000 -0.02728868 7.27207440 5.79861140 - 19 O 8.0000 5.26486669 3.56741157 4.38694044 - 20 H 1.0000 4.50919471 8.14060838 3.39821173 - 21 H 1.0000 0.72838330 2.69887758 6.78734010 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.991 0.005 > - a3=< -1.362 -0.067 9.869 > - a= 6.644 b= 10.992 c= 9.962 - alpha= 90.334 beta= 95.159 gamma= 90.925 - omega= 724.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:12:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.991 0.005 > - a3=< -1.362 -0.067 9.869 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.644 b= 10.992 c= 9.962 - alpha= 90.334 beta= 95.159 gamma= 90.925 - omega= 724.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62820827 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:12:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087874244E+03 -0.33739E-04 0.66109E-02 - 20 -0.2087874914E+03 -0.74833E-06 0.25566E-05 - 30 -0.2087874932E+03 -0.24619E-07 0.47697E-07 - 40 -0.2087874932E+03 -0.79434E-09 0.11463E-08 - 50 -0.2087874932E+03 -0.55651E-09 0.23620E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087874932E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2300515272E+02 ( 0.47927E+00/electron) - hartree energy : 0.4713340995E+02 ( 0.98195E+00/electron) - exc-corr energy : -0.5268906574E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001106626E+03 ( -0.95291E+01/ion) - - kinetic (planewave) : 0.1488677851E+03 ( 0.31014E+01/electron) - V_local (planewave) : -0.1476630668E+03 ( -0.30763E+01/electron) - V_nl (planewave) : -0.4325893241E+01 ( -0.90123E-01/electron) - V_Coul (planewave) : 0.9426681990E+02 ( 0.19639E+01/electron) - V_xc. (planewave) : -0.6814049234E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454658764E+00 - - orbital energies: - 0.6505502E+00 ( 17.703eV) - 0.6058778E+00 ( 16.487eV) - 0.5918417E+00 ( 16.105eV) - 0.5732775E+00 ( 15.600eV) - 0.5682265E+00 ( 15.462eV) - 0.5416298E+00 ( 14.739eV) - 0.5363750E+00 ( 14.596eV) - 0.5121178E+00 ( 13.936eV) - 0.5079152E+00 ( 13.821eV) - 0.4991663E+00 ( 13.583eV) - 0.4753955E+00 ( 12.936eV) - 0.4702331E+00 ( 12.796eV) - 0.4678996E+00 ( 12.732eV) - 0.4471449E+00 ( 12.168eV) - 0.4280304E+00 ( 11.647eV) - 0.4234729E+00 ( 11.523eV) - 0.4176396E+00 ( 11.365eV) - 0.4021376E+00 ( 10.943eV) - 0.3812693E+00 ( 10.375eV) - 0.3689003E+00 ( 10.038eV) - 0.3602273E+00 ( 9.802eV) - 0.3473320E+00 ( 9.451eV) - 0.3307115E+00 ( 8.999eV) - 0.3160166E+00 ( 8.599eV) - 0.3159500E+00 ( 8.598eV) - 0.2971242E+00 ( 8.085eV) - 0.2936103E+00 ( 7.990eV) - 0.2653368E+00 ( 7.220eV) - 0.2608655E+00 ( 7.099eV) - 0.2227712E+00 ( 6.062eV) - 0.2111555E+00 ( 5.746eV) - 0.1986815E+00 ( 5.406eV) - 0.1799242E+00 ( 4.896eV) - 0.1656880E+00 ( 4.509eV) - 0.1580910E+00 ( 4.302eV) - 0.1103551E+00 ( 3.003eV) - -0.4728555E-01 ( -1.287eV) - -0.8484290E-01 ( -2.309eV) - -0.1154013E+00 ( -3.140eV) - -0.1389335E+00 ( -3.781eV) - -0.1650743E+00 ( -4.492eV) - -0.1725698E+00 ( -4.696eV) - -0.1749325E+00 ( -4.760eV) - -0.2310668E+00 ( -6.288eV) - -0.2497860E+00 ( -6.797eV) - -0.2884164E+00 ( -7.848eV) - -0.3228925E+00 ( -8.786eV) - -0.4091638E+00 ( -11.134eV) - - Total PSPW energy : -0.2087874932E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00494 -0.00784 0.02034 ) - 2 Si ( 0.00494 0.00784 -0.02034 ) - 3 Si ( 0.01762 0.01220 -0.01840 ) - 4 Si ( -0.01762 -0.01220 0.01840 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01056 -0.01553 -0.00690 ) - 7 Mg ( -0.01056 0.01553 0.00690 ) - 8 O ( 0.00074 -0.01342 0.00196 ) - 9 O ( -0.00074 0.01342 -0.00196 ) - 10 O ( -0.00499 -0.03086 0.01879 ) - 11 O ( 0.00499 0.03086 -0.01879 ) - 12 O ( -0.01084 -0.02077 0.01907 ) - 13 O ( 0.01084 0.02077 -0.01907 ) - 14 O ( 0.01849 0.03213 -0.01476 ) - 15 O ( -0.01849 -0.03213 0.01476 ) - 16 O ( 0.01592 0.01318 0.00682 ) - 17 O ( -0.01592 -0.01318 -0.00682 ) - 18 O ( 0.00037 -0.01939 0.01010 ) - 19 O ( -0.00037 0.01939 -0.01010 ) - 20 H ( 0.01412 -0.00430 -0.03528 ) - 21 H ( -0.01412 0.00430 0.03528 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.127529E+00 - |F|/nion = 0.607282E-02 - max|Fatom|= 0.399036E-01 ( 2.052eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01399 0.03646 -0.02357 ) - ( 0.04656 -0.02142 -0.06883 ) - ( -0.01459 -0.05996 0.10441 ) - =================================================== - |S| = 0.15541E+00 - pressure = 0.230E-01 au - = 0.677E+01 Mbar - = 0.677E+03 GPa - = 0.668E+07 atm - - - dE/da = -0.01525 - dE/db = -0.02157 - dE/dc = 0.10711 - dE/dalpha = 0.67975 - dE/dbeta = 0.09266 - dE/dgamma = -0.30736 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311319E+01 - main loop : 0.192882E+02 - epilogue : 0.398998E-01 - total : 0.224413E+02 - cputime/step: 0.203034E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.145072E+00 0.152708E-02 - dot products : 0.303389E+01 0.319357E-01 - geodesic : 0.276171E+01 0.290706E-01 - ffm_dgemm : 0.522705E+00 0.550216E-02 - fmf_dgemm : 0.202037E+01 0.212671E-01 - m_diagonalize : 0.483758E-01 0.509219E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340336E+00 0.358248E-02 - local pseudopotentials : 0.461602E-02 0.485897E-04 - non-local pseudopotentials : 0.382124E+01 0.402236E-01 - hartree potentials : 0.134511E-01 0.141591E-03 - ion-ion interaction : 0.246085E+01 0.259037E-01 - structure factors : 0.134511E+00 0.141591E-02 - phase factors : 0.629425E-04 0.662553E-06 - masking and packing : 0.486643E+00 0.512256E-02 - queue fft : 0.442093E+01 0.465361E-01 - queue fft (serial) : 0.241966E+01 0.254701E-01 - queue fft (message passing): 0.165390E+01 0.174095E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:13:11 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 63 -208.78749321 -1.5D-02 0.36709 0.15375 0.00451 0.01483 4951.5 - - - Limiting step in negative mode 1 eval=-7.1D-01 grad= 1.0D-01 step=-9.0D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99949061044535 48.00000000000001 5.0938955465085201E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.088 0.314 > - a2=< -0.040 10.998 0.010 > - a3=< -1.359 -0.060 9.815 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.007 0.571 0.005 > - b3=< -0.030 -0.001 0.636 > - lattice: a= 6.647 b= 10.998 c= 9.908 - alpha= 90.266 beta= 95.172 gamma= 90.966 - omega= 721.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62915667 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087532380E+03 -0.38859E-04 0.68295E-02 - 20 -0.2087533094E+03 -0.69163E-06 0.24668E-05 - 30 -0.2087533109E+03 -0.21098E-07 0.36891E-07 - 40 -0.2087533110E+03 -0.73706E-09 0.14751E-08 - 50 -0.2087533110E+03 -0.50342E-09 0.21260E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087533110E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2320626005E+02 ( 0.48346E+00/electron) - hartree energy : 0.4705784211E+02 ( 0.98037E+00/electron) - exc-corr energy : -0.5272953420E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2003646325E+03 ( -0.95412E+01/ion) - - kinetic (planewave) : 0.1489874008E+03 ( 0.31039E+01/electron) - V_local (planewave) : -0.1474186048E+03 ( -0.30712E+01/electron) - V_nl (planewave) : -0.4285782497E+01 ( -0.89287E-01/electron) - V_Coul (planewave) : 0.9411568423E+02 ( 0.19607E+01/electron) - V_xc. (planewave) : -0.6819243776E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8442401175E+00 - - orbital energies: - 0.6525000E+00 ( 17.756eV) - 0.6078912E+00 ( 16.542eV) - 0.5946286E+00 ( 16.181eV) - 0.5750030E+00 ( 15.647eV) - 0.5715590E+00 ( 15.553eV) - 0.5438527E+00 ( 14.799eV) - 0.5389653E+00 ( 14.666eV) - 0.5145206E+00 ( 14.001eV) - 0.5110606E+00 ( 13.907eV) - 0.5020662E+00 ( 13.662eV) - 0.4782046E+00 ( 13.013eV) - 0.4729010E+00 ( 12.868eV) - 0.4704553E+00 ( 12.802eV) - 0.4496384E+00 ( 12.235eV) - 0.4308437E+00 ( 11.724eV) - 0.4283311E+00 ( 11.656eV) - 0.4195605E+00 ( 11.417eV) - 0.4041260E+00 ( 10.997eV) - 0.3838873E+00 ( 10.446eV) - 0.3697774E+00 ( 10.062eV) - 0.3619206E+00 ( 9.848eV) - 0.3496460E+00 ( 9.514eV) - 0.3331190E+00 ( 9.065eV) - 0.3191587E+00 ( 8.685eV) - 0.3178876E+00 ( 8.650eV) - 0.2991372E+00 ( 8.140eV) - 0.2952906E+00 ( 8.035eV) - 0.2690032E+00 ( 7.320eV) - 0.2623964E+00 ( 7.140eV) - 0.2259977E+00 ( 6.150eV) - 0.2118715E+00 ( 5.765eV) - 0.1994419E+00 ( 5.427eV) - 0.1810009E+00 ( 4.925eV) - 0.1669760E+00 ( 4.544eV) - 0.1609157E+00 ( 4.379eV) - 0.1113929E+00 ( 3.031eV) - -0.4664392E-01 ( -1.269eV) - -0.8356997E-01 ( -2.274eV) - -0.1148140E+00 ( -3.124eV) - -0.1386735E+00 ( -3.774eV) - -0.1641322E+00 ( -4.466eV) - -0.1687936E+00 ( -4.593eV) - -0.1714295E+00 ( -4.665eV) - -0.2302460E+00 ( -6.265eV) - -0.2463150E+00 ( -6.703eV) - -0.2878808E+00 ( -7.834eV) - -0.3210937E+00 ( -8.737eV) - -0.4082064E+00 ( -11.108eV) - - Total PSPW energy : -0.2087533110E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317843E+01 - main loop : 0.144244E+02 - epilogue : 0.396578E-01 - total : 0.176424E+02 - cputime/step: 0.150254E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117664E+00 0.122566E-02 - dot products : 0.268580E+01 0.279771E-01 - geodesic : 0.258866E+01 0.269653E-01 - ffm_dgemm : 0.518360E+00 0.539958E-02 - fmf_dgemm : 0.200764E+01 0.209129E-01 - m_diagonalize : 0.486047E-01 0.506299E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343700E+00 0.358021E-02 - local pseudopotentials : 0.777960E-03 0.810375E-05 - non-local pseudopotentials : 0.342167E+01 0.356424E-01 - hartree potentials : 0.131700E-01 0.137188E-03 - ion-ion interaction : 0.149699E+01 0.155936E-01 - structure factors : 0.115438E+00 0.120248E-02 - phase factors : 0.541210E-04 0.563761E-06 - masking and packing : 0.490141E+00 0.510563E-02 - queue fft : 0.449433E+01 0.468159E-01 - queue fft (serial) : 0.246119E+01 0.256374E-01 - queue fft (message passing): 0.169014E+01 0.176057E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:13:29 2011 <<< - Line search: - step= 0.90 grad=-1.2D-02 hess= 5.6D-02 energy= -208.753311 mode=bracket - new step= 0.11 predicted energy= -208.788174 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.038 10.992 0.006 > - a3=< -1.361 -0.066 9.862 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.992 c= 9.956 - alpha= 90.325 beta= 95.161 gamma= 90.930 - omega= 724.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62832693 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087750046E+03 -0.34005E-04 0.52630E-02 - 20 -0.2087750655E+03 -0.58281E-06 0.21010E-05 - 30 -0.2087750668E+03 -0.18054E-07 0.33236E-07 - 40 -0.2087750669E+03 -0.56363E-09 0.13159E-08 - 50 -0.2087750669E+03 -0.47547E-09 0.18162E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087750669E+03 ( -0.99417E+01/ion) - total orbital energy: 0.2303054113E+02 ( 0.47980E+00/electron) - hartree energy : 0.4711589488E+02 ( 0.98158E+00/electron) - exc-corr energy : -0.5269233999E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2001419895E+03 ( -0.95306E+01/ion) - - kinetic (planewave) : 0.1488568238E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1476092818E+03 ( -0.30752E+01/electron) - V_nl (planewave) : -0.4304174257E+01 ( -0.89670E-01/electron) - V_Coul (planewave) : 0.9423178976E+02 ( 0.19632E+01/electron) - V_xc. (planewave) : -0.6814461639E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8452839410E+00 - - orbital energies: - 0.6508032E+00 ( 17.709eV) - 0.6059116E+00 ( 16.488eV) - 0.5921368E+00 ( 16.113eV) - 0.5734243E+00 ( 15.604eV) - 0.5685007E+00 ( 15.470eV) - 0.5419533E+00 ( 14.747eV) - 0.5367653E+00 ( 14.606eV) - 0.5126628E+00 ( 13.950eV) - 0.5084930E+00 ( 13.837eV) - 0.4997324E+00 ( 13.599eV) - 0.4757930E+00 ( 12.947eV) - 0.4705505E+00 ( 12.804eV) - 0.4681712E+00 ( 12.740eV) - 0.4475668E+00 ( 12.179eV) - 0.4285253E+00 ( 11.661eV) - 0.4239797E+00 ( 11.537eV) - 0.4179608E+00 ( 11.373eV) - 0.4024524E+00 ( 10.951eV) - 0.3817418E+00 ( 10.388eV) - 0.3690023E+00 ( 10.041eV) - 0.3603644E+00 ( 9.806eV) - 0.3476581E+00 ( 9.460eV) - 0.3309671E+00 ( 9.006eV) - 0.3164263E+00 ( 8.610eV) - 0.3163516E+00 ( 8.608eV) - 0.2974899E+00 ( 8.095eV) - 0.2939284E+00 ( 7.998eV) - 0.2658336E+00 ( 7.234eV) - 0.2611057E+00 ( 7.105eV) - 0.2230802E+00 ( 6.070eV) - 0.2112998E+00 ( 5.750eV) - 0.1987135E+00 ( 5.407eV) - 0.1800123E+00 ( 4.898eV) - 0.1659335E+00 ( 4.515eV) - 0.1584354E+00 ( 4.311eV) - 0.1104629E+00 ( 3.006eV) - -0.4730975E-01 ( -1.287eV) - -0.8480739E-01 ( -2.308eV) - -0.1154346E+00 ( -3.141eV) - -0.1389579E+00 ( -3.781eV) - -0.1649896E+00 ( -4.490eV) - -0.1721781E+00 ( -4.685eV) - -0.1745722E+00 ( -4.750eV) - -0.2310295E+00 ( -6.287eV) - -0.2494433E+00 ( -6.788eV) - -0.2884003E+00 ( -7.848eV) - -0.3227050E+00 ( -8.781eV) - -0.4090917E+00 ( -11.132eV) - - Total PSPW energy : -0.2087750669E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311193E+01 - main loop : 0.146567E+02 - epilogue : 0.356679E-01 - total : 0.178043E+02 - cputime/step: 0.155922E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115989E+00 0.123392E-02 - dot products : 0.278362E+01 0.296130E-01 - geodesic : 0.276995E+01 0.294676E-01 - ffm_dgemm : 0.516971E+00 0.549969E-02 - fmf_dgemm : 0.206220E+01 0.219383E-01 - m_diagonalize : 0.481811E-01 0.512564E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.335948E+00 0.357392E-02 - local pseudopotentials : 0.992060E-03 0.105538E-04 - non-local pseudopotentials : 0.357838E+01 0.380679E-01 - hartree potentials : 0.131159E-01 0.139531E-03 - ion-ion interaction : 0.149816E+01 0.159379E-01 - structure factors : 0.115295E+00 0.122654E-02 - phase factors : 0.638962E-04 0.679747E-06 - masking and packing : 0.465643E+00 0.495365E-02 - queue fft : 0.441596E+01 0.469783E-01 - queue fft (serial) : 0.240811E+01 0.256181E-01 - queue fft (message passing): 0.166265E+01 0.176878E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:13:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:13:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.992 0.005 > - a3=< -1.362 -0.067 9.867 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.992 c= 9.961 - alpha= 90.332 beta= 95.160 gamma= 90.926 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62823800 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:13:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087826074E+03 -0.50854E-06 0.68664E-04 - 20 -0.2087826083E+03 -0.97246E-08 0.28430E-07 - 30 -0.2087826083E+03 -0.83207E-09 0.50684E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:13:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087826083E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2301205398E+02 ( 0.47942E+00/electron) - hartree energy : 0.4712769761E+02 ( 0.98183E+00/electron) - exc-corr energy : -0.5268958564E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001184991E+03 ( -0.95295E+01/ion) - - kinetic (planewave) : 0.1488616496E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1476449060E+03 ( -0.30759E+01/electron) - V_nl (planewave) : -0.4318964859E+01 ( -0.89978E-01/electron) - V_Coul (planewave) : 0.9425539523E+02 ( 0.19637E+01/electron) - V_xc. (planewave) : -0.6814112004E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454131468E+00 - - orbital energies: - 0.6507083E+00 ( 17.707eV) - 0.6058531E+00 ( 16.486eV) - 0.5919296E+00 ( 16.107eV) - 0.5732299E+00 ( 15.599eV) - 0.5681403E+00 ( 15.460eV) - 0.5416642E+00 ( 14.740eV) - 0.5365784E+00 ( 14.601eV) - 0.5122589E+00 ( 13.939eV) - 0.5082761E+00 ( 13.831eV) - 0.4992851E+00 ( 13.586eV) - 0.4755819E+00 ( 12.941eV) - 0.4703761E+00 ( 12.800eV) - 0.4679811E+00 ( 12.735eV) - 0.4472716E+00 ( 12.171eV) - 0.4281187E+00 ( 11.650eV) - 0.4236012E+00 ( 11.527eV) - 0.4177094E+00 ( 11.367eV) - 0.4022146E+00 ( 10.945eV) - 0.3814802E+00 ( 10.381eV) - 0.3688314E+00 ( 10.036eV) - 0.3602611E+00 ( 9.803eV) - 0.3474327E+00 ( 9.454eV) - 0.3307623E+00 ( 9.001eV) - 0.3161084E+00 ( 8.602eV) - 0.3160893E+00 ( 8.601eV) - 0.2972807E+00 ( 8.089eV) - 0.2937031E+00 ( 7.992eV) - 0.2654433E+00 ( 7.223eV) - 0.2609027E+00 ( 7.100eV) - 0.2228431E+00 ( 6.064eV) - 0.2111851E+00 ( 5.747eV) - 0.1987151E+00 ( 5.407eV) - 0.1799305E+00 ( 4.896eV) - 0.1657652E+00 ( 4.511eV) - 0.1581612E+00 ( 4.304eV) - 0.1104164E+00 ( 3.005eV) - -0.4732234E-01 ( -1.288eV) - -0.8485179E-01 ( -2.309eV) - -0.1154286E+00 ( -3.141eV) - -0.1389355E+00 ( -3.781eV) - -0.1650381E+00 ( -4.491eV) - -0.1724695E+00 ( -4.693eV) - -0.1748609E+00 ( -4.758eV) - -0.2310683E+00 ( -6.288eV) - -0.2496976E+00 ( -6.795eV) - -0.2883997E+00 ( -7.848eV) - -0.3228462E+00 ( -8.785eV) - -0.4091447E+00 ( -11.133eV) - - Total PSPW energy : -0.2087826083E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314827E+01 - main loop : 0.952271E+01 - epilogue : 0.355091E-01 - total : 0.127065E+02 - cputime/step: 0.153592E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.768979E-01 0.124029E-02 - dot products : 0.181413E+01 0.292602E-01 - geodesic : 0.177301E+01 0.285969E-01 - ffm_dgemm : 0.341453E+00 0.550730E-02 - fmf_dgemm : 0.135577E+01 0.218673E-01 - m_diagonalize : 0.323617E-01 0.521964E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.221354E+00 0.357022E-02 - local pseudopotentials : 0.751972E-03 0.121286E-04 - non-local pseudopotentials : 0.232042E+01 0.374262E-01 - hartree potentials : 0.895023E-02 0.144359E-03 - ion-ion interaction : 0.894657E+00 0.144299E-01 - structure factors : 0.725663E-01 0.117042E-02 - phase factors : 0.557899E-04 0.899838E-06 - masking and packing : 0.310595E+00 0.500960E-02 - queue fft : 0.290653E+01 0.468795E-01 - queue fft (serial) : 0.158512E+01 0.255664E-01 - queue fft (message passing): 0.109371E+01 0.176405E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:14:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.085 0.312 > - a2=< -0.037 10.991 0.005 > - a3=< -1.362 -0.067 9.870 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.632 > - lattice: a= 6.644 b= 10.991 c= 9.964 - alpha= 90.336 beta= 95.159 gamma= 90.923 - omega= 724.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.11 and 8 - madelung= 1.62817850 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087871507E+03 -0.27203E-06 0.33682E-04 - 20 -0.2087871512E+03 -0.52844E-08 0.19024E-07 - 30 -0.2087871512E+03 -0.93982E-09 0.20348E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087871512E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2299924069E+02 ( 0.47915E+00/electron) - hartree energy : 0.4713455304E+02 ( 0.98197E+00/electron) - exc-corr energy : -0.5268755485E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001028229E+03 ( -0.95287E+01/ion) - - kinetic (planewave) : 0.1488604109E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1476669484E+03 ( -0.30764E+01/electron) - V_nl (planewave) : -0.4324788983E+01 ( -0.90100E-01/electron) - V_Coul (planewave) : 0.9426910608E+02 ( 0.19639E+01/electron) - V_xc. (planewave) : -0.6813853893E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454979363E+00 - - orbital energies: - 0.6505044E+00 ( 17.701eV) - 0.6058159E+00 ( 16.485eV) - 0.5917613E+00 ( 16.103eV) - 0.5732283E+00 ( 15.598eV) - 0.5681295E+00 ( 15.460eV) - 0.5415610E+00 ( 14.737eV) - 0.5363108E+00 ( 14.594eV) - 0.5120711E+00 ( 13.934eV) - 0.5078494E+00 ( 13.819eV) - 0.4990841E+00 ( 13.581eV) - 0.4753052E+00 ( 12.934eV) - 0.4701552E+00 ( 12.794eV) - 0.4678230E+00 ( 12.730eV) - 0.4470729E+00 ( 12.166eV) - 0.4279511E+00 ( 11.645eV) - 0.4233365E+00 ( 11.520eV) - 0.4175987E+00 ( 11.364eV) - 0.4020851E+00 ( 10.941eV) - 0.3811989E+00 ( 10.373eV) - 0.3688713E+00 ( 10.038eV) - 0.3601885E+00 ( 9.801eV) - 0.3472691E+00 ( 9.450eV) - 0.3306504E+00 ( 8.998eV) - 0.3159209E+00 ( 8.597eV) - 0.3158967E+00 ( 8.596eV) - 0.2970700E+00 ( 8.084eV) - 0.2935664E+00 ( 7.988eV) - 0.2652220E+00 ( 7.217eV) - 0.2608211E+00 ( 7.097eV) - 0.2226807E+00 ( 6.059eV) - 0.2111363E+00 ( 5.745eV) - 0.1986639E+00 ( 5.406eV) - 0.1798970E+00 ( 4.895eV) - 0.1656500E+00 ( 4.508eV) - 0.1580057E+00 ( 4.300eV) - 0.1103219E+00 ( 3.002eV) - -0.4732219E-01 ( -1.288eV) - -0.8489720E-01 ( -2.310eV) - -0.1154337E+00 ( -3.141eV) - -0.1389500E+00 ( -3.781eV) - -0.1651097E+00 ( -4.493eV) - -0.1726946E+00 ( -4.699eV) - -0.1750505E+00 ( -4.763eV) - -0.2311024E+00 ( -6.289eV) - -0.2498994E+00 ( -6.800eV) - -0.2884400E+00 ( -7.849eV) - -0.3229554E+00 ( -8.788eV) - -0.4091988E+00 ( -11.135eV) - - Total PSPW energy : -0.2087871512E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315615E+01 - main loop : 0.885851E+01 - epilogue : 0.353649E-01 - total : 0.120500E+02 - cputime/step: 0.152733E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.751495E-01 0.129568E-02 - dot products : 0.163763E+01 0.282351E-01 - geodesic : 0.167073E+01 0.288058E-01 - ffm_dgemm : 0.332687E+00 0.573599E-02 - fmf_dgemm : 0.126731E+01 0.218501E-01 - m_diagonalize : 0.309317E-01 0.533305E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208248E+00 0.359048E-02 - local pseudopotentials : 0.658035E-03 0.113454E-04 - non-local pseudopotentials : 0.201804E+01 0.347937E-01 - hartree potentials : 0.799084E-02 0.137773E-03 - ion-ion interaction : 0.902859E+00 0.155665E-01 - structure factors : 0.685687E-01 0.118222E-02 - phase factors : 0.519753E-04 0.896125E-06 - masking and packing : 0.322005E+00 0.555181E-02 - queue fft : 0.277051E+01 0.477674E-01 - queue fft (serial) : 0.149480E+01 0.257724E-01 - queue fft (message passing): 0.106493E+01 0.183609E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:14:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995848303842 48.00000000000000 4.1516961580612133E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.992 0.005 > - a3=< -1.362 -0.067 9.867 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.992 c= 9.961 - alpha= 90.332 beta= 95.160 gamma= 90.926 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62823800 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087826284E+03 -0.21442E-06 0.30412E-04 - 20 -0.2087826288E+03 -0.38843E-08 0.13949E-07 - 30 -0.2087826288E+03 -0.86554E-09 0.11079E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087826288E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2301204976E+02 ( 0.47942E+00/electron) - hartree energy : 0.4712702028E+02 ( 0.98181E+00/electron) - exc-corr energy : -0.5268957384E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001191869E+03 ( -0.95295E+01/ion) - - kinetic (planewave) : 0.1488615856E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1476435035E+03 ( -0.30759E+01/electron) - V_nl (planewave) : -0.4318970468E+01 ( -0.89979E-01/electron) - V_Coul (planewave) : 0.9425404055E+02 ( 0.19636E+01/electron) - V_xc. (planewave) : -0.6814110247E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454131087E+00 - - orbital energies: - 0.6506974E+00 ( 17.707eV) - 0.6058528E+00 ( 16.486eV) - 0.5919238E+00 ( 16.107eV) - 0.5732260E+00 ( 15.598eV) - 0.5681410E+00 ( 15.460eV) - 0.5416673E+00 ( 14.740eV) - 0.5365794E+00 ( 14.601eV) - 0.5122643E+00 ( 13.940eV) - 0.5082751E+00 ( 13.831eV) - 0.4992885E+00 ( 13.586eV) - 0.4755796E+00 ( 12.941eV) - 0.4703677E+00 ( 12.799eV) - 0.4679838E+00 ( 12.735eV) - 0.4472569E+00 ( 12.171eV) - 0.4281151E+00 ( 11.650eV) - 0.4236024E+00 ( 11.527eV) - 0.4177082E+00 ( 11.367eV) - 0.4022170E+00 ( 10.945eV) - 0.3814816E+00 ( 10.381eV) - 0.3688359E+00 ( 10.037eV) - 0.3602605E+00 ( 9.803eV) - 0.3474273E+00 ( 9.454eV) - 0.3307586E+00 ( 9.000eV) - 0.3161092E+00 ( 8.602eV) - 0.3160844E+00 ( 8.601eV) - 0.2972791E+00 ( 8.089eV) - 0.2937022E+00 ( 7.992eV) - 0.2654468E+00 ( 7.223eV) - 0.2609075E+00 ( 7.100eV) - 0.2228404E+00 ( 6.064eV) - 0.2111893E+00 ( 5.747eV) - 0.1987185E+00 ( 5.407eV) - 0.1799319E+00 ( 4.896eV) - 0.1657711E+00 ( 4.511eV) - 0.1581667E+00 ( 4.304eV) - 0.1104227E+00 ( 3.005eV) - -0.4732683E-01 ( -1.288eV) - -0.8485378E-01 ( -2.309eV) - -0.1154278E+00 ( -3.141eV) - -0.1389368E+00 ( -3.781eV) - -0.1650417E+00 ( -4.491eV) - -0.1724678E+00 ( -4.693eV) - -0.1748573E+00 ( -4.758eV) - -0.2310649E+00 ( -6.288eV) - -0.2496982E+00 ( -6.795eV) - -0.2883977E+00 ( -7.848eV) - -0.3228421E+00 ( -8.785eV) - -0.4091402E+00 ( -11.133eV) - - Total PSPW energy : -0.2087826288E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312794E+01 - main loop : 0.845731E+01 - epilogue : 0.366490E-01 - total : 0.116219E+02 - cputime/step: 0.153769E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.685732E-01 0.124679E-02 - dot products : 0.156504E+01 0.284553E-01 - geodesic : 0.143940E+01 0.261709E-01 - ffm_dgemm : 0.300249E+00 0.545907E-02 - fmf_dgemm : 0.119251E+01 0.216819E-01 - m_diagonalize : 0.288210E-01 0.524018E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198171E+00 0.360311E-02 - local pseudopotentials : 0.732899E-03 0.133254E-04 - non-local pseudopotentials : 0.209817E+01 0.381485E-01 - hartree potentials : 0.800014E-02 0.145457E-03 - ion-ion interaction : 0.895870E+00 0.162885E-01 - structure factors : 0.695453E-01 0.126446E-02 - phase factors : 0.591278E-04 0.107505E-05 - masking and packing : 0.271624E+00 0.493861E-02 - queue fft : 0.255725E+01 0.464954E-01 - queue fft (serial) : 0.139957E+01 0.254467E-01 - queue fft (message passing): 0.959041E+00 0.174371E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:14:23 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:23 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.992 0.005 > - a3=< -1.362 -0.067 9.867 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.992 c= 9.961 - alpha= 90.332 beta= 95.160 gamma= 90.926 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62823800 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087826695E+03 -0.73469E-08 0.18293E-05 - 20 -0.2087826695E+03 -0.67170E-09 0.16056E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087826695E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2301200497E+02 ( 0.47942E+00/electron) - hartree energy : 0.4712562565E+02 ( 0.98178E+00/electron) - exc-corr energy : -0.5268954212E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001205619E+03 ( -0.95296E+01/ion) - - kinetic (planewave) : 0.1488613825E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1476406469E+03 ( -0.30758E+01/electron) - V_nl (planewave) : -0.4318926678E+01 ( -0.89978E-01/electron) - V_Coul (planewave) : 0.9425125131E+02 ( 0.19636E+01/electron) - V_xc. (planewave) : -0.6814105524E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454131986E+00 - - orbital energies: - 0.6506767E+00 ( 17.706eV) - 0.6058516E+00 ( 16.486eV) - 0.5919120E+00 ( 16.107eV) - 0.5732179E+00 ( 15.598eV) - 0.5681426E+00 ( 15.460eV) - 0.5416728E+00 ( 14.740eV) - 0.5365812E+00 ( 14.601eV) - 0.5122745E+00 ( 13.940eV) - 0.5082728E+00 ( 13.831eV) - 0.4992954E+00 ( 13.587eV) - 0.4755747E+00 ( 12.941eV) - 0.4703503E+00 ( 12.799eV) - 0.4679894E+00 ( 12.735eV) - 0.4472278E+00 ( 12.170eV) - 0.4281080E+00 ( 11.650eV) - 0.4236042E+00 ( 11.527eV) - 0.4177050E+00 ( 11.366eV) - 0.4022210E+00 ( 10.945eV) - 0.3814836E+00 ( 10.381eV) - 0.3688450E+00 ( 10.037eV) - 0.3602586E+00 ( 9.803eV) - 0.3474158E+00 ( 9.454eV) - 0.3307514E+00 ( 9.000eV) - 0.3161103E+00 ( 8.602eV) - 0.3160739E+00 ( 8.601eV) - 0.2972757E+00 ( 8.089eV) - 0.2936998E+00 ( 7.992eV) - 0.2654529E+00 ( 7.223eV) - 0.2609167E+00 ( 7.100eV) - 0.2228341E+00 ( 6.064eV) - 0.2111976E+00 ( 5.747eV) - 0.1987247E+00 ( 5.408eV) - 0.1799340E+00 ( 4.896eV) - 0.1657825E+00 ( 4.511eV) - 0.1581774E+00 ( 4.304eV) - 0.1104345E+00 ( 3.005eV) - -0.4733470E-01 ( -1.288eV) - -0.8485857E-01 ( -2.309eV) - -0.1154267E+00 ( -3.141eV) - -0.1389397E+00 ( -3.781eV) - -0.1650499E+00 ( -4.491eV) - -0.1724650E+00 ( -4.693eV) - -0.1748502E+00 ( -4.758eV) - -0.2310580E+00 ( -6.287eV) - -0.2496999E+00 ( -6.795eV) - -0.2883948E+00 ( -7.848eV) - -0.3228349E+00 ( -8.785eV) - -0.4091319E+00 ( -11.133eV) - - Total PSPW energy : -0.2087826695E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224132E+00 - main loop : 0.562751E+01 - epilogue : 0.405769E-01 - total : 0.589222E+01 - cputime/step: 0.156320E+00 ( 36 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.466051E-01 0.129459E-02 - dot products : 0.103751E+01 0.288198E-01 - geodesic : 0.999452E+00 0.277626E-01 - ffm_dgemm : 0.192895E+00 0.535819E-02 - fmf_dgemm : 0.760039E+00 0.211122E-01 - m_diagonalize : 0.180290E-01 0.500805E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.128929E+00 0.358137E-02 - local pseudopotentials : 0.596046E-03 0.165568E-04 - non-local pseudopotentials : 0.133678E+01 0.371328E-01 - hartree potentials : 0.505543E-02 0.140429E-03 - ion-ion interaction : 0.605325E+00 0.168146E-01 - structure factors : 0.447502E-01 0.124306E-02 - phase factors : 0.689030E-04 0.191397E-05 - masking and packing : 0.195033E+00 0.541757E-02 - queue fft : 0.171152E+01 0.475423E-01 - queue fft (serial) : 0.925055E+00 0.256960E-01 - queue fft (message passing): 0.654449E+00 0.181791E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:14:29 2011 <<< -warning: line search wanted E= -208.788174 found E= -208.775067 Giving up search, set alpha= 0.01 - - -------- - Step 64 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99951770 5.30667050 2.96402475 - 2 Si 14.0000 4.23809562 5.53297190 7.22081370 - 3 Si 14.0000 1.12907540 9.62731774 4.34176422 - 4 Si 14.0000 4.10853791 1.21232466 5.84307423 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.92480652 7.87294545 8.89232598 - 7 Mg 12.0000 4.31280679 2.96669695 1.29251247 - 8 O 8.0000 0.62885759 8.27457243 1.72905106 - 9 O 8.0000 4.60875573 2.56506998 8.45578739 - 10 O 8.0000 3.53287133 6.77248757 3.93870003 - 11 O 8.0000 1.70474199 4.06715483 6.24613842 - 12 O 8.0000 1.63268546 4.56274427 0.18664213 - 13 O 8.0000 3.60492786 6.27689814 9.99819632 - 14 O 8.0000 1.69804565 1.32610745 2.63383858 - 15 O 8.0000 3.53956767 9.51353495 7.55099987 - 16 O 8.0000 4.63471544 10.47129383 3.46873646 - 17 O 8.0000 0.60289788 0.36834857 6.71610199 - 18 O 8.0000 -0.02733980 7.27217973 5.79812523 - 19 O 8.0000 5.26495311 3.56746268 4.38671322 - 20 H 1.0000 4.50971101 8.14061627 3.39817876 - 21 H 1.0000 0.72790230 2.69902614 6.78665969 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.992 0.005 > - a3=< -1.362 -0.067 9.868 > - a= 6.644 b= 10.992 c= 9.961 - alpha= 90.333 beta= 95.160 gamma= 90.925 - omega= 724.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.312 > - a2=< -0.037 10.992 0.005 > - a3=< -1.362 -0.067 9.868 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.644 b= 10.992 c= 9.961 - alpha= 90.333 beta= 95.160 gamma= 90.925 - omega= 724.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62822314 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087824375E+03 -0.12208E-07 0.30498E-05 - 20 -0.2087824376E+03 -0.79005E-09 0.36763E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:14:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087824376E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2300911817E+02 ( 0.47936E+00/electron) - hartree energy : 0.4712829011E+02 ( 0.98184E+00/electron) - exc-corr energy : -0.5268883604E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001145812E+03 ( -0.95293E+01/ion) - - kinetic (planewave) : 0.1488580069E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1476468691E+03 ( -0.30760E+01/electron) - V_nl (planewave) : -0.4318448253E+01 ( -0.89968E-01/electron) - V_Coul (planewave) : 0.9425658022E+02 ( 0.19637E+01/electron) - V_xc. (planewave) : -0.6814015163E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8454290861E+00 - - orbital energies: - 0.6506863E+00 ( 17.706eV) - 0.6058222E+00 ( 16.485eV) - 0.5918901E+00 ( 16.106eV) - 0.5732056E+00 ( 15.598eV) - 0.5680926E+00 ( 15.459eV) - 0.5416301E+00 ( 14.739eV) - 0.5365465E+00 ( 14.600eV) - 0.5122356E+00 ( 13.939eV) - 0.5082429E+00 ( 13.830eV) - 0.4992439E+00 ( 13.585eV) - 0.4755363E+00 ( 12.940eV) - 0.4703381E+00 ( 12.799eV) - 0.4679430E+00 ( 12.733eV) - 0.4472361E+00 ( 12.170eV) - 0.4280793E+00 ( 11.649eV) - 0.4235336E+00 ( 11.525eV) - 0.4176891E+00 ( 11.366eV) - 0.4021889E+00 ( 10.944eV) - 0.3814451E+00 ( 10.380eV) - 0.3688175E+00 ( 10.036eV) - 0.3602417E+00 ( 9.803eV) - 0.3474014E+00 ( 9.453eV) - 0.3307317E+00 ( 9.000eV) - 0.3160631E+00 ( 8.601eV) - 0.3160604E+00 ( 8.601eV) - 0.2972541E+00 ( 8.089eV) - 0.2936811E+00 ( 7.992eV) - 0.2653859E+00 ( 7.222eV) - 0.2608808E+00 ( 7.099eV) - 0.2227982E+00 ( 6.063eV) - 0.2111757E+00 ( 5.746eV) - 0.1987062E+00 ( 5.407eV) - 0.1799171E+00 ( 4.896eV) - 0.1657462E+00 ( 4.510eV) - 0.1581182E+00 ( 4.303eV) - 0.1103995E+00 ( 3.004eV) - -0.4733984E-01 ( -1.288eV) - -0.8487903E-01 ( -2.310eV) - -0.1154448E+00 ( -3.141eV) - -0.1389431E+00 ( -3.781eV) - -0.1650551E+00 ( -4.491eV) - -0.1725321E+00 ( -4.695eV) - -0.1749199E+00 ( -4.760eV) - -0.2310852E+00 ( -6.288eV) - -0.2497546E+00 ( -6.796eV) - -0.2884116E+00 ( -7.848eV) - -0.3228774E+00 ( -8.786eV) - -0.4091622E+00 ( -11.134eV) - - Total PSPW energy : -0.2087824376E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00504 -0.00803 0.01999 ) - 2 Si ( 0.00504 0.00803 -0.01999 ) - 3 Si ( 0.01708 0.01165 -0.01940 ) - 4 Si ( -0.01708 -0.01165 0.01940 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01069 -0.01552 -0.00687 ) - 7 Mg ( -0.01069 0.01552 0.00687 ) - 8 O ( 0.00445 -0.01006 0.00937 ) - 9 O ( -0.00445 0.01006 -0.00937 ) - 10 O ( -0.00777 -0.03328 0.01313 ) - 11 O ( 0.00777 0.03328 -0.01313 ) - 12 O ( -0.01053 -0.02054 0.01999 ) - 13 O ( 0.01053 0.02054 -0.01999 ) - 14 O ( 0.01821 0.03165 -0.01521 ) - 15 O ( -0.01821 -0.03165 0.01521 ) - 16 O ( 0.01933 0.01623 0.01384 ) - 17 O ( -0.01933 -0.01623 -0.01384 ) - 18 O ( 0.00389 -0.01625 0.01720 ) - 19 O ( -0.00389 0.01625 -0.01720 ) - 20 H ( 0.01441 -0.00405 -0.03443 ) - 21 H ( -0.01441 0.00405 0.03443 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.130808E+00 - |F|/nion = 0.622893E-02 - max|Fatom|= 0.395505E-01 ( 2.034eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01378 0.03664 -0.02280 ) - ( 0.04696 -0.02156 -0.06825 ) - ( -0.01327 -0.05941 0.10520 ) - =================================================== - |S| = 0.15541E+00 - pressure = 0.233E-01 au - = 0.685E+01 Mbar - = 0.685E+03 GPa - = 0.676E+07 atm - - - dE/da = -0.01499 - dE/db = -0.02171 - dE/dc = 0.10778 - dE/dalpha = 0.67384 - dE/dbeta = 0.08400 - dE/dgamma = -0.31013 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310660E+01 - main loop : 0.104946E+02 - epilogue : 0.378220E-01 - total : 0.136390E+02 - cputime/step: 0.283637E+00 ( 37 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.736136E-01 0.198956E-02 - dot products : 0.132052E+01 0.356897E-01 - geodesic : 0.104014E+01 0.281120E-01 - ffm_dgemm : 0.201937E+00 0.545775E-02 - fmf_dgemm : 0.792591E+00 0.214214E-01 - m_diagonalize : 0.197182E-01 0.532924E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.132121E+00 0.357083E-02 - local pseudopotentials : 0.427461E-02 0.115530E-03 - non-local pseudopotentials : 0.177074E+01 0.478577E-01 - hartree potentials : 0.539279E-02 0.145751E-03 - ion-ion interaction : 0.155500E+01 0.420270E-01 - structure factors : 0.630474E-01 0.170398E-02 - phase factors : 0.610352E-04 0.164960E-05 - masking and packing : 0.200235E+00 0.541175E-02 - queue fft : 0.172207E+01 0.465424E-01 - queue fft (serial) : 0.946231E+00 0.255738E-01 - queue fft (message passing): 0.642632E+00 0.173684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:14:43 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 64 -208.78243756 5.1D-03 0.36550 0.15616 0.00010 0.00083 5042.9 - ok ok - - Forcing step in negative mode 1 eval=-3.5D+04 grad=-2.2D-01 step= 9.0D-03 - Taking step in negative mode 2 eval=-4.8D+01 grad=-8.7D-01 step= 1.8D-02 - Taking step in negative mode 3 eval=-2.0D+00 grad= 1.2D-01 step=-5.8D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:14:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983939162016 48.00000000000000 1.6060837984355203E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.086 0.313 > - a2=< -0.038 10.993 0.007 > - a3=< -1.361 -0.065 9.858 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.993 c= 9.952 - alpha= 90.313 beta= 95.155 gamma= 90.936 - omega= 723.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62839263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:14:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087835927E+03 -0.10244E-03 0.22996E-01 - 20 -0.2087837862E+03 -0.20861E-05 0.65519E-05 - 30 -0.2087837906E+03 -0.50606E-07 0.11287E-06 - 40 -0.2087837907E+03 -0.15544E-08 0.32765E-08 - 50 -0.2087837907E+03 -0.67843E-09 0.17688E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087837907E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2303450101E+02 ( 0.47989E+00/electron) - hartree energy : 0.4710322438E+02 ( 0.98132E+00/electron) - exc-corr energy : -0.5269144050E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001669123E+03 ( -0.95318E+01/ion) - - kinetic (planewave) : 0.1488358979E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1475872843E+03 ( -0.30747E+01/electron) - V_nl (planewave) : -0.4277275849E+01 ( -0.89110E-01/electron) - V_Coul (planewave) : 0.9420644875E+02 ( 0.19626E+01/electron) - V_xc. (planewave) : -0.6814328546E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8452355827E+00 - - orbital energies: - 0.6481030E+00 ( 17.636eV) - 0.6070820E+00 ( 16.520eV) - 0.5924697E+00 ( 16.122eV) - 0.5715565E+00 ( 15.553eV) - 0.5705778E+00 ( 15.526eV) - 0.5414083E+00 ( 14.733eV) - 0.5358540E+00 ( 14.581eV) - 0.5121881E+00 ( 13.937eV) - 0.5072497E+00 ( 13.803eV) - 0.5016242E+00 ( 13.650eV) - 0.4751909E+00 ( 12.931eV) - 0.4715626E+00 ( 12.832eV) - 0.4673875E+00 ( 12.718eV) - 0.4468754E+00 ( 12.160eV) - 0.4292660E+00 ( 11.681eV) - 0.4253507E+00 ( 11.574eV) - 0.4179023E+00 ( 11.372eV) - 0.4031427E+00 ( 10.970eV) - 0.3808203E+00 ( 10.363eV) - 0.3693461E+00 ( 10.050eV) - 0.3594068E+00 ( 9.780eV) - 0.3474987E+00 ( 9.456eV) - 0.3292161E+00 ( 8.958eV) - 0.3154294E+00 ( 8.583eV) - 0.3151993E+00 ( 8.577eV) - 0.2971418E+00 ( 8.086eV) - 0.2927724E+00 ( 7.967eV) - 0.2671941E+00 ( 7.271eV) - 0.2622627E+00 ( 7.137eV) - 0.2243254E+00 ( 6.104eV) - 0.2119210E+00 ( 5.767eV) - 0.1984606E+00 ( 5.400eV) - 0.1796619E+00 ( 4.889eV) - 0.1675930E+00 ( 4.560eV) - 0.1600280E+00 ( 4.355eV) - 0.1115296E+00 ( 3.035eV) - -0.4683009E-01 ( -1.274eV) - -0.8563998E-01 ( -2.330eV) - -0.1167570E+00 ( -3.177eV) - -0.1398440E+00 ( -3.805eV) - -0.1645687E+00 ( -4.478eV) - -0.1727604E+00 ( -4.701eV) - -0.1731822E+00 ( -4.713eV) - -0.2303886E+00 ( -6.269eV) - -0.2487147E+00 ( -6.768eV) - -0.2898361E+00 ( -7.887eV) - -0.3204448E+00 ( -8.720eV) - -0.4083818E+00 ( -11.113eV) - - Total PSPW energy : -0.2087837907E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312384E+01 - main loop : 0.151268E+02 - epilogue : 0.404110E-01 - total : 0.182911E+02 - cputime/step: 0.154355E+00 ( 98 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.122015E+00 0.124505E-02 - dot products : 0.283338E+01 0.289121E-01 - geodesic : 0.282121E+01 0.287879E-01 - ffm_dgemm : 0.534767E+00 0.545681E-02 - fmf_dgemm : 0.213723E+01 0.218084E-01 - m_diagonalize : 0.495565E-01 0.505679E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350520E+00 0.357674E-02 - local pseudopotentials : 0.690937E-03 0.705038E-05 - non-local pseudopotentials : 0.365990E+01 0.373459E-01 - hartree potentials : 0.133038E-01 0.135753E-03 - ion-ion interaction : 0.151162E+01 0.154247E-01 - structure factors : 0.115895E+00 0.118260E-02 - phase factors : 0.538826E-04 0.549822E-06 - masking and packing : 0.504550E+00 0.514846E-02 - queue fft : 0.465834E+01 0.475341E-01 - queue fft (serial) : 0.252353E+01 0.257503E-01 - queue fft (message passing): 0.177278E+01 0.180896E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:01 2011 <<< - Line search: - step= 0.50 grad=-2.8D-02 hess= 5.0D-02 energy= -208.783791 mode=downhill - new step= 0.28 predicted energy= -208.786284 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.085 0.313 > - a2=< -0.038 10.992 0.006 > - a3=< -1.361 -0.066 9.862 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.993 c= 9.956 - alpha= 90.322 beta= 95.157 gamma= 90.931 - omega= 724.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62831721 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087802491E+03 -0.20111E-04 0.45781E-02 - 20 -0.2087802871E+03 -0.41023E-06 0.12789E-05 - 30 -0.2087802879E+03 -0.98989E-08 0.22170E-07 - 40 -0.2087802879E+03 -0.80323E-09 0.55938E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087802879E+03 ( -0.99419E+01/ion) - total orbital energy: 0.2302329283E+02 ( 0.47965E+00/electron) - hartree energy : 0.4710836127E+02 ( 0.98142E+00/electron) - exc-corr energy : -0.5268952035E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001465863E+03 ( -0.95308E+01/ion) - - kinetic (planewave) : 0.1488336310E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1475978808E+03 ( -0.30750E+01/electron) - V_nl (planewave) : -0.4288292752E+01 ( -0.89339E-01/electron) - V_Coul (planewave) : 0.9421672254E+02 ( 0.19628E+01/electron) - V_xc. (planewave) : -0.6814088718E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8453085323E+00 - - orbital energies: - 0.6492248E+00 ( 17.666eV) - 0.6064300E+00 ( 16.502eV) - 0.5921593E+00 ( 16.114eV) - 0.5722686E+00 ( 15.572eV) - 0.5694584E+00 ( 15.496eV) - 0.5415419E+00 ( 14.736eV) - 0.5361824E+00 ( 14.590eV) - 0.5122889E+00 ( 13.940eV) - 0.5076842E+00 ( 13.815eV) - 0.5006659E+00 ( 13.624eV) - 0.4752869E+00 ( 12.933eV) - 0.4710177E+00 ( 12.817eV) - 0.4676195E+00 ( 12.725eV) - 0.4470649E+00 ( 12.165eV) - 0.4287549E+00 ( 11.667eV) - 0.4245757E+00 ( 11.553eV) - 0.4178550E+00 ( 11.371eV) - 0.4027613E+00 ( 10.960eV) - 0.3811132E+00 ( 10.371eV) - 0.3691742E+00 ( 10.046eV) - 0.3597461E+00 ( 9.789eV) - 0.3474700E+00 ( 9.455eV) - 0.3298866E+00 ( 8.977eV) - 0.3157268E+00 ( 8.591eV) - 0.3156309E+00 ( 8.589eV) - 0.2972199E+00 ( 8.088eV) - 0.2932191E+00 ( 7.979eV) - 0.2663975E+00 ( 7.249eV) - 0.2616854E+00 ( 7.121eV) - 0.2236297E+00 ( 6.085eV) - 0.2116256E+00 ( 5.759eV) - 0.1985228E+00 ( 5.402eV) - 0.1797392E+00 ( 4.891eV) - 0.1668424E+00 ( 4.540eV) - 0.1591894E+00 ( 4.332eV) - 0.1109892E+00 ( 3.020eV) - -0.4710487E-01 ( -1.282eV) - -0.8535984E-01 ( -2.323eV) - -0.1162182E+00 ( -3.162eV) - -0.1394803E+00 ( -3.795eV) - -0.1648299E+00 ( -4.485eV) - -0.1729038E+00 ( -4.705eV) - -0.1737168E+00 ( -4.727eV) - -0.2307067E+00 ( -6.278eV) - -0.2492130E+00 ( -6.781eV) - -0.2892238E+00 ( -7.870eV) - -0.3215132E+00 ( -8.749eV) - -0.4087316E+00 ( -11.122eV) - - Total PSPW energy : -0.2087802879E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310874E+01 - main loop : 0.130152E+02 - epilogue : 0.408001E-01 - total : 0.161648E+02 - cputime/step: 0.151340E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105649E+00 0.122848E-02 - dot products : 0.243861E+01 0.283560E-01 - geodesic : 0.234449E+01 0.272615E-01 - ffm_dgemm : 0.470018E+00 0.546532E-02 - fmf_dgemm : 0.187196E+01 0.217669E-01 - m_diagonalize : 0.439854E-01 0.511458E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308936E+00 0.359228E-02 - local pseudopotentials : 0.936985E-03 0.108952E-04 - non-local pseudopotentials : 0.323317E+01 0.375950E-01 - hartree potentials : 0.119638E-01 0.139114E-03 - ion-ion interaction : 0.119653E+01 0.139132E-01 - structure factors : 0.977321E-01 0.113642E-02 - phase factors : 0.641346E-04 0.745751E-06 - masking and packing : 0.434847E+00 0.505636E-02 - queue fft : 0.405262E+01 0.471235E-01 - queue fft (serial) : 0.220520E+01 0.256419E-01 - queue fft (message passing): 0.153216E+01 0.178158E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:17 2011 <<< -warning: line search expected E= -208.786284 found E= -208.780288 Backtracking to alpha= 0.50 - - -------- - Step 65 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.99400643 5.30195880 2.97921170 - 2 Si 14.0000 4.24414113 5.54038950 7.19846494 - 3 Si 14.0000 1.14476990 9.63961925 4.32080813 - 4 Si 14.0000 4.09337765 1.20272905 5.85686851 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.92219243 7.85934738 8.87953927 - 7 Mg 12.0000 4.31595513 2.98300092 1.29813737 - 8 O 8.0000 0.61977005 8.26793053 1.74526370 - 9 O 8.0000 4.61837750 2.57441777 8.43241293 - 10 O 8.0000 3.53568379 6.74203372 3.92879706 - 11 O 8.0000 1.70246377 4.10031458 6.24887957 - 12 O 8.0000 1.62987475 4.55214128 0.20344881 - 13 O 8.0000 3.60827280 6.29020702 9.97422782 - 14 O 8.0000 1.70337046 1.34465335 2.61098691 - 15 O 8.0000 3.53477709 9.49769495 7.56668972 - 16 O 8.0000 4.64790477 10.48491453 3.48783295 - 17 O 8.0000 0.59024278 0.35743377 6.68984368 - 18 O 8.0000 -0.02818941 7.27675719 5.80623767 - 19 O 8.0000 5.26633696 3.56559111 4.37143897 - 20 H 1.0000 4.52586119 8.12432921 3.36977818 - 21 H 1.0000 0.71228636 2.71801909 6.80789845 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.086 0.313 > - a2=< -0.038 10.993 0.007 > - a3=< -1.361 -0.065 9.858 > - a= 6.645 b= 10.993 c= 9.952 - alpha= 90.313 beta= 95.155 gamma= 90.936 - omega= 723.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.086 0.313 > - a2=< -0.038 10.993 0.007 > - a3=< -1.361 -0.065 9.858 > - reciprocal: b1=< 0.941 0.003 0.130 > - b2=< 0.007 0.572 0.005 > - b3=< -0.030 0.000 0.633 > - lattice: a= 6.645 b= 10.993 c= 9.952 - alpha= 90.313 beta= 95.155 gamma= 90.936 - omega= 723.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62839263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087837518E+03 -0.20150E-04 0.45791E-02 - 20 -0.2087837898E+03 -0.40854E-06 0.12736E-05 - 30 -0.2087837906E+03 -0.98988E-08 0.22153E-07 - 40 -0.2087837907E+03 -0.78138E-09 0.54617E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087837907E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2303450948E+02 ( 0.47989E+00/electron) - hartree energy : 0.4710323369E+02 ( 0.98132E+00/electron) - exc-corr energy : -0.5269144278E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2001669123E+03 ( -0.95318E+01/ion) - - kinetic (planewave) : 0.1488359082E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1475872968E+03 ( -0.30747E+01/electron) - V_nl (planewave) : -0.4277280659E+01 ( -0.89110E-01/electron) - V_Coul (planewave) : 0.9420646738E+02 ( 0.19626E+01/electron) - V_xc. (planewave) : -0.6814328859E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8452355365E+00 - - orbital energies: - 0.6481037E+00 ( 17.636eV) - 0.6070820E+00 ( 16.520eV) - 0.5924701E+00 ( 16.122eV) - 0.5715567E+00 ( 15.553eV) - 0.5705784E+00 ( 15.526eV) - 0.5414082E+00 ( 14.733eV) - 0.5358542E+00 ( 14.581eV) - 0.5121881E+00 ( 13.937eV) - 0.5072498E+00 ( 13.803eV) - 0.5016242E+00 ( 13.650eV) - 0.4751909E+00 ( 12.931eV) - 0.4715629E+00 ( 12.832eV) - 0.4673877E+00 ( 12.718eV) - 0.4468757E+00 ( 12.160eV) - 0.4292663E+00 ( 11.681eV) - 0.4253505E+00 ( 11.574eV) - 0.4179023E+00 ( 11.372eV) - 0.4031429E+00 ( 10.970eV) - 0.3808204E+00 ( 10.363eV) - 0.3693465E+00 ( 10.051eV) - 0.3594067E+00 ( 9.780eV) - 0.3474989E+00 ( 9.456eV) - 0.3292163E+00 ( 8.959eV) - 0.3154293E+00 ( 8.583eV) - 0.3151994E+00 ( 8.577eV) - 0.2971420E+00 ( 8.086eV) - 0.2927724E+00 ( 7.967eV) - 0.2671939E+00 ( 7.271eV) - 0.2622630E+00 ( 7.137eV) - 0.2243253E+00 ( 6.104eV) - 0.2119211E+00 ( 5.767eV) - 0.1984604E+00 ( 5.400eV) - 0.1796620E+00 ( 4.889eV) - 0.1675930E+00 ( 4.560eV) - 0.1600279E+00 ( 4.355eV) - 0.1115294E+00 ( 3.035eV) - -0.4682944E-01 ( -1.274eV) - -0.8563993E-01 ( -2.330eV) - -0.1167569E+00 ( -3.177eV) - -0.1398436E+00 ( -3.805eV) - -0.1645686E+00 ( -4.478eV) - -0.1727604E+00 ( -4.701eV) - -0.1731824E+00 ( -4.713eV) - -0.2303881E+00 ( -6.269eV) - -0.2487148E+00 ( -6.768eV) - -0.2898364E+00 ( -7.887eV) - -0.3204449E+00 ( -8.720eV) - -0.4083820E+00 ( -11.113eV) - - Total PSPW energy : -0.2087837907E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00401 -0.00922 0.01759 ) - 2 Si ( 0.00401 0.00922 -0.01759 ) - 3 Si ( 0.01377 0.00539 -0.01296 ) - 4 Si ( -0.01377 -0.00539 0.01296 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00475 -0.01437 0.00259 ) - 7 Mg ( -0.00475 0.01437 -0.00259 ) - 8 O ( 0.00832 -0.00359 -0.00606 ) - 9 O ( -0.00832 0.00359 0.00606 ) - 10 O ( -0.00633 0.00610 0.01734 ) - 11 O ( 0.00633 -0.00610 -0.01734 ) - 12 O ( -0.01201 -0.01201 0.01442 ) - 13 O ( 0.01201 0.01201 -0.01442 ) - 14 O ( 0.01841 0.01106 -0.00235 ) - 15 O ( -0.01841 -0.01106 0.00235 ) - 16 O ( 0.00982 -0.00502 0.00048 ) - 17 O ( -0.00982 0.00502 -0.00048 ) - 18 O ( 0.00623 -0.01281 -0.00337 ) - 19 O ( -0.00623 0.01281 0.00337 ) - 20 H ( 0.00858 -0.00813 -0.03033 ) - 21 H ( -0.00858 0.00813 0.03033 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.881856E-01 - |F|/nion = 0.419931E-02 - max|Fatom|= 0.325504E-01 ( 1.674eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01379 0.03823 -0.03082 ) - ( 0.04928 -0.01625 -0.07038 ) - ( -0.02677 -0.06135 0.09741 ) - =================================================== - |S| = 0.15562E+00 - pressure = 0.225E-01 au - = 0.661E+01 Mbar - = 0.661E+03 GPa - = 0.652E+07 atm - - - dE/da = -0.01567 - dE/db = -0.01641 - dE/dc = 0.10117 - dE/dalpha = 0.69621 - dE/dbeta = 0.17361 - dE/dgamma = -0.32482 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310716E+01 - main loop : 0.177791E+02 - epilogue : 0.402939E-01 - total : 0.209266E+02 - cputime/step: 0.209166E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.132508E+00 0.155892E-02 - dot products : 0.267629E+01 0.314858E-01 - geodesic : 0.246690E+01 0.290223E-01 - ffm_dgemm : 0.469204E+00 0.552005E-02 - fmf_dgemm : 0.187443E+01 0.220521E-01 - m_diagonalize : 0.438375E-01 0.515736E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304381E+00 0.358095E-02 - local pseudopotentials : 0.503922E-02 0.592849E-04 - non-local pseudopotentials : 0.349770E+01 0.411494E-01 - hartree potentials : 0.117440E-01 0.138165E-03 - ion-ion interaction : 0.216267E+01 0.254432E-01 - structure factors : 0.113899E+00 0.133999E-02 - phase factors : 0.689030E-04 0.810623E-06 - masking and packing : 0.444376E+00 0.522796E-02 - queue fft : 0.402243E+01 0.473227E-01 - queue fft (serial) : 0.219449E+01 0.258175E-01 - queue fft (message passing): 0.151508E+01 0.178245E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 65 -208.78379067 -1.4D-03 0.31012 0.10254 0.00181 0.00963 5098.3 - - - Forcing step in negative mode 1 eval=-2.1D+02 grad=-3.5D-01 step= 9.0D-03 - Taking step in negative mode 2 eval=-2.1D+00 grad= 9.5D-02 step=-4.6D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987177208628 48.00000000000000 1.2822791372002484E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.090 0.322 > - a2=< -0.041 10.999 0.013 > - a3=< -1.358 -0.056 9.830 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.635 > - lattice: a= 6.648 b= 10.999 c= 9.924 - alpha= 90.228 beta= 95.083 gamma= 90.983 - omega= 722.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62893531 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087847937E+03 -0.13456E-03 0.29908E-01 - 20 -0.2087850525E+03 -0.26711E-05 0.99605E-05 - 30 -0.2087850580E+03 -0.61385E-07 0.11713E-06 - 40 -0.2087850581E+03 -0.13644E-08 0.33903E-08 - 50 -0.2087850581E+03 -0.71591E-09 0.13251E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:15:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087850581E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2314213214E+02 ( 0.48213E+00/electron) - hartree energy : 0.4709428986E+02 ( 0.98113E+00/electron) - exc-corr energy : -0.5270451870E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2002885176E+03 ( -0.95375E+01/ion) - - kinetic (planewave) : 0.1488756574E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1474976665E+03 ( -0.30729E+01/electron) - V_nl (planewave) : -0.4264302504E+01 ( -0.88840E-01/electron) - V_Coul (planewave) : 0.9418857972E+02 ( 0.19623E+01/electron) - V_xc. (planewave) : -0.6816013592E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8445539550E+00 - - orbital energies: - 0.6456811E+00 ( 17.570eV) - 0.6078796E+00 ( 16.541eV) - 0.5959828E+00 ( 16.218eV) - 0.5739429E+00 ( 15.618eV) - 0.5727974E+00 ( 15.587eV) - 0.5427939E+00 ( 14.770eV) - 0.5358031E+00 ( 14.580eV) - 0.5105743E+00 ( 13.894eV) - 0.5058371E+00 ( 13.765eV) - 0.5035446E+00 ( 13.702eV) - 0.4766000E+00 ( 12.969eV) - 0.4736111E+00 ( 12.888eV) - 0.4676786E+00 ( 12.726eV) - 0.4491782E+00 ( 12.223eV) - 0.4310438E+00 ( 11.729eV) - 0.4273307E+00 ( 11.628eV) - 0.4216436E+00 ( 11.474eV) - 0.4034414E+00 ( 10.978eV) - 0.3819828E+00 ( 10.394eV) - 0.3688646E+00 ( 10.037eV) - 0.3619824E+00 ( 9.850eV) - 0.3479056E+00 ( 9.467eV) - 0.3288742E+00 ( 8.949eV) - 0.3192865E+00 ( 8.688eV) - 0.3144910E+00 ( 8.558eV) - 0.2971534E+00 ( 8.086eV) - 0.2916564E+00 ( 7.936eV) - 0.2711498E+00 ( 7.378eV) - 0.2630196E+00 ( 7.157eV) - 0.2271882E+00 ( 6.182eV) - 0.2096241E+00 ( 5.704eV) - 0.2011995E+00 ( 5.475eV) - 0.1810749E+00 ( 4.927eV) - 0.1697796E+00 ( 4.620eV) - 0.1619617E+00 ( 4.407eV) - 0.1125672E+00 ( 3.063eV) - -0.4840488E-01 ( -1.317eV) - -0.8455625E-01 ( -2.301eV) - -0.1167729E+00 ( -3.178eV) - -0.1397039E+00 ( -3.802eV) - -0.1617749E+00 ( -4.402eV) - -0.1707691E+00 ( -4.647eV) - -0.1719387E+00 ( -4.679eV) - -0.2314321E+00 ( -6.298eV) - -0.2443421E+00 ( -6.649eV) - -0.2874215E+00 ( -7.821eV) - -0.3197425E+00 ( -8.701eV) - -0.4072012E+00 ( -11.081eV) - - Total PSPW energy : -0.2087850581E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318002E+01 - main loop : 0.146232E+02 - epilogue : 0.396810E-01 - total : 0.178429E+02 - cputime/step: 0.152325E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.117029E+00 0.121905E-02 - dot products : 0.284318E+01 0.296165E-01 - geodesic : 0.267431E+01 0.278574E-01 - ffm_dgemm : 0.518618E+00 0.540227E-02 - fmf_dgemm : 0.201859E+01 0.210270E-01 - m_diagonalize : 0.484548E-01 0.504737E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342274E+00 0.356535E-02 - local pseudopotentials : 0.758171E-03 0.789762E-05 - non-local pseudopotentials : 0.357437E+01 0.372331E-01 - hartree potentials : 0.140827E-01 0.146694E-03 - ion-ion interaction : 0.150304E+01 0.156567E-01 - structure factors : 0.117673E+00 0.122576E-02 - phase factors : 0.550747E-04 0.573695E-06 - masking and packing : 0.456632E+00 0.475658E-02 - queue fft : 0.441007E+01 0.459382E-01 - queue fft (serial) : 0.243681E+01 0.253835E-01 - queue fft (message passing): 0.162773E+01 0.169556E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:15:56 2011 <<< - Line search: - step= 0.90 grad=-1.9D-02 hess= 1.9D-02 energy= -208.785058 mode=downhill - new step= 0.49 predicted energy= -208.788320 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:15:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.088 0.318 > - a2=< -0.039 10.996 0.010 > - a3=< -1.359 -0.060 9.843 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.007 0.571 0.005 > - b3=< -0.030 -0.001 0.634 > - lattice: a= 6.647 b= 10.996 c= 9.937 - alpha= 90.267 beta= 95.116 gamma= 90.962 - omega= 723.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62868747 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:15:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087846913E+03 -0.31226E-04 0.63048E-02 - 20 -0.2087847499E+03 -0.58958E-06 0.22343E-05 - 30 -0.2087847511E+03 -0.13762E-07 0.27056E-07 - 40 -0.2087847511E+03 -0.93740E-09 0.60295E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087847511E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2309126247E+02 ( 0.48107E+00/electron) - hartree energy : 0.4709505257E+02 ( 0.98115E+00/electron) - exc-corr energy : -0.5269854776E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2002348664E+03 ( -0.95350E+01/ion) - - kinetic (planewave) : 0.1488562731E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1475326647E+03 ( -0.30736E+01/electron) - V_nl (planewave) : -0.4269997881E+01 ( -0.88958E-01/electron) - V_Coul (planewave) : 0.9419010515E+02 ( 0.19623E+01/electron) - V_xc. (planewave) : -0.6815245317E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8448754494E+00 - - orbital energies: - 0.6466600E+00 ( 17.597eV) - 0.6074006E+00 ( 16.528eV) - 0.5943027E+00 ( 16.172eV) - 0.5722559E+00 ( 15.572eV) - 0.5721445E+00 ( 15.569eV) - 0.5421378E+00 ( 14.752eV) - 0.5357014E+00 ( 14.577eV) - 0.5113254E+00 ( 13.914eV) - 0.5067266E+00 ( 13.789eV) - 0.5027480E+00 ( 13.681eV) - 0.4758229E+00 ( 12.948eV) - 0.4727703E+00 ( 12.865eV) - 0.4675662E+00 ( 12.723eV) - 0.4481661E+00 ( 12.195eV) - 0.4300075E+00 ( 11.701eV) - 0.4266137E+00 ( 11.609eV) - 0.4199428E+00 ( 11.427eV) - 0.4032564E+00 ( 10.973eV) - 0.3815378E+00 ( 10.382eV) - 0.3691475E+00 ( 10.045eV) - 0.3607590E+00 ( 9.817eV) - 0.3477124E+00 ( 9.462eV) - 0.3290080E+00 ( 8.953eV) - 0.3174315E+00 ( 8.638eV) - 0.3148637E+00 ( 8.568eV) - 0.2971962E+00 ( 8.087eV) - 0.2921918E+00 ( 7.951eV) - 0.2692314E+00 ( 7.326eV) - 0.2626682E+00 ( 7.148eV) - 0.2258339E+00 ( 6.145eV) - 0.2107017E+00 ( 5.734eV) - 0.1999250E+00 ( 5.440eV) - 0.1804256E+00 ( 4.910eV) - 0.1687406E+00 ( 4.592eV) - 0.1610271E+00 ( 4.382eV) - 0.1120152E+00 ( 3.048eV) - -0.4763207E-01 ( -1.296eV) - -0.8503417E-01 ( -2.314eV) - -0.1167528E+00 ( -3.177eV) - -0.1397682E+00 ( -3.803eV) - -0.1630824E+00 ( -4.438eV) - -0.1717403E+00 ( -4.673eV) - -0.1725915E+00 ( -4.696eV) - -0.2309297E+00 ( -6.284eV) - -0.2463720E+00 ( -6.704eV) - -0.2885670E+00 ( -7.852eV) - -0.3200953E+00 ( -8.710eV) - -0.4077686E+00 ( -11.096eV) - - Total PSPW energy : -0.2087847511E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314754E+01 - main loop : 0.128310E+02 - epilogue : 0.407190E-01 - total : 0.160192E+02 - cputime/step: 0.154590E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101184E+00 0.121908E-02 - dot products : 0.248974E+01 0.299969E-01 - geodesic : 0.246362E+01 0.296822E-01 - ffm_dgemm : 0.455888E+00 0.549262E-02 - fmf_dgemm : 0.182281E+01 0.219616E-01 - m_diagonalize : 0.425875E-01 0.513103E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296469E+00 0.357192E-02 - local pseudopotentials : 0.590086E-03 0.710947E-05 - non-local pseudopotentials : 0.313557E+01 0.377779E-01 - hartree potentials : 0.119345E-01 0.143789E-03 - ion-ion interaction : 0.119707E+01 0.144225E-01 - structure factors : 0.971398E-01 0.117036E-02 - phase factors : 0.581741E-04 0.700893E-06 - masking and packing : 0.396584E+00 0.477812E-02 - queue fft : 0.385988E+01 0.465045E-01 - queue fft (serial) : 0.211810E+01 0.255192E-01 - queue fft (message passing): 0.144002E+01 0.173496E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:12 2011 <<< -warning: line search expected E= -208.788320 found E= -208.784751 Backtracking to alpha= 0.90 - - -------- - Step 66 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98556054 5.31104012 2.99010363 - 2 Si 14.0000 4.25593467 5.54148367 7.17491835 - 3 Si 14.0000 1.16267661 9.65952483 4.30248383 - 4 Si 14.0000 4.07881860 1.19299896 5.86253815 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91710472 7.84302667 8.86480800 - 7 Mg 12.0000 4.32439049 3.00949712 1.30021398 - 8 O 8.0000 0.60658173 8.24862836 1.74911055 - 9 O 8.0000 4.63491348 2.60389543 8.41591143 - 10 O 8.0000 3.53844394 6.73885467 3.93200591 - 11 O 8.0000 1.70305127 4.11366911 6.23301607 - 12 O 8.0000 1.61401770 4.54127576 0.22125141 - 13 O 8.0000 3.62747751 6.31124803 9.94377057 - 14 O 8.0000 1.73421035 1.34631839 2.59114412 - 15 O 8.0000 3.50728486 9.50620540 7.57387786 - 16 O 8.0000 4.68597867 10.47144023 3.48964577 - 17 O 8.0000 0.55551654 0.38108355 6.67537621 - 18 O 8.0000 -0.03530398 7.28214383 5.78843078 - 19 O 8.0000 5.27679919 3.57037995 4.37659120 - 20 H 1.0000 4.56216637 8.07577965 3.28254140 - 21 H 1.0000 0.67932884 2.77674413 6.88248058 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.640 -0.090 0.322 > - a2=< -0.041 10.999 0.013 > - a3=< -1.358 -0.056 9.830 > - a= 6.648 b= 10.999 c= 9.924 - alpha= 90.228 beta= 95.083 gamma= 90.983 - omega= 722.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.635 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995381440736 48.00000000000000 4.6185592644576445E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.090 0.322 > - a2=< -0.041 10.999 0.013 > - a3=< -1.358 -0.056 9.830 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.635 > - lattice: a= 6.648 b= 10.999 c= 9.924 - alpha= 90.228 beta= 95.083 gamma= 90.983 - omega= 722.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62893531 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087850025E+03 -0.28626E-04 0.63090E-02 - 20 -0.2087850569E+03 -0.55725E-06 0.21080E-05 - 30 -0.2087850581E+03 -0.12741E-07 0.24665E-07 - 40 -0.2087850581E+03 -0.92102E-09 0.58213E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087850581E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2314212223E+02 ( 0.48213E+00/electron) - hartree energy : 0.4709427912E+02 ( 0.98113E+00/electron) - exc-corr energy : -0.5270451618E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2002885176E+03 ( -0.95375E+01/ion) - - kinetic (planewave) : 0.1488756414E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1474976493E+03 ( -0.30729E+01/electron) - V_nl (planewave) : -0.4264295584E+01 ( -0.88839E-01/electron) - V_Coul (planewave) : 0.9418855824E+02 ( 0.19623E+01/electron) - V_xc. (planewave) : -0.6816013257E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8445540049E+00 - - orbital energies: - 0.6456812E+00 ( 17.570eV) - 0.6078795E+00 ( 16.541eV) - 0.5959828E+00 ( 16.218eV) - 0.5739429E+00 ( 15.618eV) - 0.5727973E+00 ( 15.587eV) - 0.5427937E+00 ( 14.770eV) - 0.5358030E+00 ( 14.580eV) - 0.5105742E+00 ( 13.894eV) - 0.5058369E+00 ( 13.765eV) - 0.5035444E+00 ( 13.702eV) - 0.4766000E+00 ( 12.969eV) - 0.4736111E+00 ( 12.888eV) - 0.4676785E+00 ( 12.726eV) - 0.4491781E+00 ( 12.223eV) - 0.4310438E+00 ( 11.729eV) - 0.4273305E+00 ( 11.628eV) - 0.4216434E+00 ( 11.474eV) - 0.4034414E+00 ( 10.978eV) - 0.3819828E+00 ( 10.394eV) - 0.3688646E+00 ( 10.037eV) - 0.3619823E+00 ( 9.850eV) - 0.3479056E+00 ( 9.467eV) - 0.3288742E+00 ( 8.949eV) - 0.3192864E+00 ( 8.688eV) - 0.3144908E+00 ( 8.558eV) - 0.2971534E+00 ( 8.086eV) - 0.2916563E+00 ( 7.936eV) - 0.2711496E+00 ( 7.378eV) - 0.2630197E+00 ( 7.157eV) - 0.2271881E+00 ( 6.182eV) - 0.2096240E+00 ( 5.704eV) - 0.2011994E+00 ( 5.475eV) - 0.1810749E+00 ( 4.927eV) - 0.1697794E+00 ( 4.620eV) - 0.1619616E+00 ( 4.407eV) - 0.1125669E+00 ( 3.063eV) - -0.4840480E-01 ( -1.317eV) - -0.8455638E-01 ( -2.301eV) - -0.1167730E+00 ( -3.178eV) - -0.1397040E+00 ( -3.802eV) - -0.1617750E+00 ( -4.402eV) - -0.1707692E+00 ( -4.647eV) - -0.1719391E+00 ( -4.679eV) - -0.2314320E+00 ( -6.298eV) - -0.2443421E+00 ( -6.649eV) - -0.2874218E+00 ( -7.821eV) - -0.3197427E+00 ( -8.701eV) - -0.4072014E+00 ( -11.081eV) - - Total PSPW energy : -0.2087850581E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00170 -0.01026 0.01962 ) - 2 Si ( -0.00170 0.01026 -0.01962 ) - 3 Si ( 0.00761 0.00146 -0.00109 ) - 4 Si ( -0.00761 -0.00146 0.00109 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00314 -0.01316 0.00085 ) - 7 Mg ( -0.00314 0.01316 -0.00085 ) - 8 O ( 0.02263 0.02478 0.00011 ) - 9 O ( -0.02263 -0.02478 -0.00011 ) - 10 O ( -0.01134 0.01830 0.02339 ) - 11 O ( 0.01134 -0.01830 -0.02339 ) - 12 O ( -0.00793 0.00046 0.02164 ) - 13 O ( 0.00793 -0.00046 -0.02164 ) - 14 O ( 0.01335 0.00372 0.00338 ) - 15 O ( -0.01335 -0.00372 -0.00338 ) - 16 O ( 0.01197 0.01451 -0.00118 ) - 17 O ( -0.01197 -0.01451 0.00118 ) - 18 O ( 0.01373 0.00315 0.01187 ) - 19 O ( -0.01373 -0.00315 -0.01187 ) - 20 H ( 0.00741 -0.00821 -0.02855 ) - 21 H ( -0.00741 0.00821 0.02855 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.102387E+00 - |F|/nion = 0.487557E-02 - max|Fatom|= 0.335562E-01 ( 1.726eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01533 0.03583 -0.03270 ) - ( 0.04578 -0.01532 -0.06830 ) - ( -0.03062 -0.05951 0.09213 ) - =================================================== - |S| = 0.15017E+00 - pressure = 0.205E-01 au - = 0.603E+01 Mbar - = 0.603E+03 GPa - = 0.595E+07 atm - - - dE/da = -0.01741 - dE/db = -0.01552 - dE/dc = 0.09612 - dE/dalpha = 0.67525 - dE/dbeta = 0.19879 - dE/dgamma = -0.30141 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316127E+01 - main loop : 0.171287E+02 - epilogue : 0.397110E-01 - total : 0.203296E+02 - cputime/step: 0.206369E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.130636E+00 0.157393E-02 - dot products : 0.257628E+01 0.310395E-01 - geodesic : 0.224901E+01 0.270965E-01 - ffm_dgemm : 0.469307E+00 0.565430E-02 - fmf_dgemm : 0.179794E+01 0.216619E-01 - m_diagonalize : 0.433693E-01 0.522522E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297513E+00 0.358450E-02 - local pseudopotentials : 0.495195E-02 0.596621E-04 - non-local pseudopotentials : 0.331686E+01 0.399621E-01 - hartree potentials : 0.118358E-01 0.142600E-03 - ion-ion interaction : 0.215503E+01 0.259642E-01 - structure factors : 0.113673E+00 0.136955E-02 - phase factors : 0.512600E-04 0.617590E-06 - masking and packing : 0.427879E+00 0.515517E-02 - queue fft : 0.385915E+01 0.464958E-01 - queue fft (serial) : 0.211591E+01 0.254929E-01 - queue fft (message passing): 0.144473E+01 0.174063E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:32 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 66 -208.78505810 -1.3D-03 0.29023 0.11732 0.00450 0.02775 5152.5 - - - Taking step in negative mode 1 eval=-1.5D+00 grad= 8.0D-02 step=-5.2D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99953034421235 47.99999999999999 4.6965578765423288E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.096 0.338 > - a2=< -0.045 11.007 0.023 > - a3=< -1.351 -0.042 9.782 > - reciprocal: b1=< 0.939 0.004 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.638 > - lattice: a= 6.654 b= 11.007 c= 9.874 - alpha= 90.093 beta= 94.948 gamma= 91.056 - omega= 720.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62992338 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087525839E+03 -0.12183E-02 0.23988E+00 - - 10 steepest descent iterations performed - 20 -0.2087550323E+03 -0.18876E-04 0.91864E-04 - 30 -0.2087550758E+03 -0.42415E-06 0.10403E-05 - 40 -0.2087550768E+03 -0.82321E-08 0.38316E-07 - 50 -0.2087550768E+03 -0.81214E-09 0.33572E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:16:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087550768E+03 ( -0.99407E+01/ion) - total orbital energy: 0.2335064399E+02 ( 0.48647E+00/electron) - hartree energy : 0.4714383071E+02 ( 0.98216E+00/electron) - exc-corr energy : -0.5272191514E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2004218735E+03 ( -0.95439E+01/ion) - - kinetic (planewave) : 0.1488850635E+03 ( 0.31018E+01/electron) - V_local (planewave) : -0.1474725339E+03 ( -0.30723E+01/electron) - V_nl (planewave) : -0.4167648598E+01 ( -0.86826E-01/electron) - V_Coul (planewave) : 0.9428766142E+02 ( 0.19643E+01/electron) - V_xc. (planewave) : -0.6818189848E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8431632870E+00 - - orbital energies: - 0.6364395E+00 ( 17.319eV) - 0.6099376E+00 ( 16.597eV) - 0.6027798E+00 ( 16.403eV) - 0.5800708E+00 ( 15.785eV) - 0.5758892E+00 ( 15.671eV) - 0.5486263E+00 ( 14.929eV) - 0.5361057E+00 ( 14.588eV) - 0.5084799E+00 ( 13.837eV) - 0.5019534E+00 ( 13.659eV) - 0.5008587E+00 ( 13.629eV) - 0.4812475E+00 ( 13.096eV) - 0.4773006E+00 ( 12.988eV) - 0.4672566E+00 ( 12.715eV) - 0.4560914E+00 ( 12.411eV) - 0.4397872E+00 ( 11.967eV) - 0.4281124E+00 ( 11.650eV) - 0.4277477E+00 ( 11.640eV) - 0.4042188E+00 ( 10.999eV) - 0.3838071E+00 ( 10.444eV) - 0.3680209E+00 ( 10.014eV) - 0.3638289E+00 ( 9.900eV) - 0.3454654E+00 ( 9.401eV) - 0.3300251E+00 ( 8.981eV) - 0.3286085E+00 ( 8.942eV) - 0.3104893E+00 ( 8.449eV) - 0.2960590E+00 ( 8.056eV) - 0.2902475E+00 ( 7.898eV) - 0.2869235E+00 ( 7.808eV) - 0.2649415E+00 ( 7.209eV) - 0.2353277E+00 ( 6.404eV) - 0.2083988E+00 ( 5.671eV) - 0.1980283E+00 ( 5.389eV) - 0.1836246E+00 ( 4.997eV) - 0.1737413E+00 ( 4.728eV) - 0.1675632E+00 ( 4.560eV) - 0.1175634E+00 ( 3.199eV) - -0.5455067E-01 ( -1.484eV) - -0.8198286E-01 ( -2.231eV) - -0.1150825E+00 ( -3.132eV) - -0.1405254E+00 ( -3.824eV) - -0.1556774E+00 ( -4.236eV) - -0.1671208E+00 ( -4.548eV) - -0.1677133E+00 ( -4.564eV) - -0.2348211E+00 ( -6.390eV) - -0.2379504E+00 ( -6.475eV) - -0.2804008E+00 ( -7.630eV) - -0.3192706E+00 ( -8.688eV) - -0.4051494E+00 ( -11.025eV) - - Total PSPW energy : -0.2087550768E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311508E+01 - main loop : 0.168124E+02 - epilogue : 0.369198E-01 - total : 0.199644E+02 - cputime/step: 0.147477E+00 ( 114 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.139355E+00 0.122241E-02 - dot products : 0.322517E+01 0.282910E-01 - geodesic : 0.289548E+01 0.253990E-01 - ffm_dgemm : 0.724982E+00 0.635949E-02 - fmf_dgemm : 0.234562E+01 0.205756E-01 - m_diagonalize : 0.538189E-01 0.472096E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.408427E+00 0.358270E-02 - local pseudopotentials : 0.741005E-03 0.650004E-05 - non-local pseudopotentials : 0.401075E+01 0.351820E-01 - hartree potentials : 0.146790E-01 0.128763E-03 - ion-ion interaction : 0.150566E+01 0.132076E-01 - structure factors : 0.122855E+00 0.107767E-02 - phase factors : 0.560284E-04 0.491477E-06 - masking and packing : 0.582488E+00 0.510954E-02 - queue fft : 0.541932E+01 0.475379E-01 - queue fft (serial) : 0.293649E+01 0.257587E-01 - queue fft (message passing): 0.206605E+01 0.181233E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:16:52 2011 <<< - Line search: - step= 0.90 grad=-3.9D-02 hess= 8.0D-02 energy= -208.755077 mode=bracket - new step= 0.24 predicted energy= -208.789782 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:16:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.326 > - a2=< -0.042 11.001 0.016 > - a3=< -1.356 -0.052 9.817 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.911 - alpha= 90.192 beta= 95.047 gamma= 91.003 - omega= 722.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62920480 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:16:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087860488E+03 -0.70368E-03 0.12850E+00 - 20 -0.2087874196E+03 -0.14153E-04 0.50752E-04 - 30 -0.2087874494E+03 -0.36774E-06 0.62883E-06 - 40 -0.2087874502E+03 -0.75096E-08 0.19255E-07 - 50 -0.2087874502E+03 -0.83485E-09 0.20426E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087874502E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2319401263E+02 ( 0.48321E+00/electron) - hartree energy : 0.4710741825E+02 ( 0.98140E+00/electron) - exc-corr energy : -0.5271132723E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003315587E+03 ( -0.95396E+01/ion) - - kinetic (planewave) : 0.1488978131E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1474978469E+03 ( -0.30729E+01/electron) - V_nl (planewave) : -0.4251948669E+01 ( -0.88582E-01/electron) - V_Coul (planewave) : 0.9421483649E+02 ( 0.19628E+01/electron) - V_xc. (planewave) : -0.6816884134E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8442286548E+00 - - orbital energies: - 0.6430639E+00 ( 17.499eV) - 0.6084372E+00 ( 16.557eV) - 0.5981707E+00 ( 16.277eV) - 0.5759928E+00 ( 15.674eV) - 0.5736654E+00 ( 15.610eV) - 0.5442200E+00 ( 14.809eV) - 0.5356088E+00 ( 14.575eV) - 0.5091324E+00 ( 13.854eV) - 0.5038657E+00 ( 13.711eV) - 0.5035786E+00 ( 13.703eV) - 0.4777211E+00 ( 13.000eV) - 0.4743870E+00 ( 12.909eV) - 0.4673094E+00 ( 12.716eV) - 0.4508919E+00 ( 12.269eV) - 0.4327713E+00 ( 11.776eV) - 0.4275605E+00 ( 11.635eV) - 0.4234596E+00 ( 11.523eV) - 0.4034239E+00 ( 10.978eV) - 0.3825256E+00 ( 10.409eV) - 0.3676365E+00 ( 10.004eV) - 0.3638329E+00 ( 9.900eV) - 0.3471840E+00 ( 9.447eV) - 0.3287018E+00 ( 8.945eV) - 0.3221482E+00 ( 8.766eV) - 0.3132750E+00 ( 8.525eV) - 0.2968948E+00 ( 8.079eV) - 0.2909996E+00 ( 7.919eV) - 0.2751153E+00 ( 7.486eV) - 0.2635451E+00 ( 7.171eV) - 0.2292569E+00 ( 6.238eV) - 0.2068115E+00 ( 5.628eV) - 0.2034516E+00 ( 5.536eV) - 0.1817774E+00 ( 4.946eV) - 0.1709379E+00 ( 4.651eV) - 0.1632229E+00 ( 4.442eV) - 0.1133943E+00 ( 3.086eV) - -0.5001899E-01 ( -1.361eV) - -0.8380766E-01 ( -2.281eV) - -0.1163404E+00 ( -3.166eV) - -0.1400052E+00 ( -3.810eV) - -0.1599886E+00 ( -4.354eV) - -0.1698604E+00 ( -4.622eV) - -0.1708905E+00 ( -4.650eV) - -0.2329375E+00 ( -6.339eV) - -0.2416071E+00 ( -6.575eV) - -0.2854608E+00 ( -7.768eV) - -0.3195018E+00 ( -8.694eV) - -0.4065465E+00 ( -11.063eV) - - Total PSPW energy : -0.2087874502E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311108E+01 - main loop : 0.164454E+02 - epilogue : 0.404980E-01 - total : 0.195970E+02 - cputime/step: 0.155145E+00 ( 106 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.134339E+00 0.126735E-02 - dot products : 0.313895E+01 0.296128E-01 - geodesic : 0.336643E+01 0.317587E-01 - ffm_dgemm : 0.594468E+00 0.560819E-02 - fmf_dgemm : 0.237845E+01 0.224382E-01 - m_diagonalize : 0.546558E-01 0.515621E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.380271E+00 0.358747E-02 - local pseudopotentials : 0.857115E-03 0.808599E-05 - non-local pseudopotentials : 0.381686E+01 0.360082E-01 - hartree potentials : 0.141623E-01 0.133607E-03 - ion-ion interaction : 0.151218E+01 0.142658E-01 - structure factors : 0.119870E+00 0.113085E-02 - phase factors : 0.529289E-04 0.499329E-06 - masking and packing : 0.562651E+00 0.530803E-02 - queue fft : 0.506530E+01 0.477859E-01 - queue fft (serial) : 0.273258E+01 0.257791E-01 - queue fft (message passing): 0.195701E+01 0.184623E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:17:12 2011 <<< - - -------- - Step 67 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98279346 5.31844113 3.00013722 - 2 Si 14.0000 4.26053051 5.53847910 7.15887537 - 3 Si 14.0000 1.17357714 9.67277833 4.29080483 - 4 Si 14.0000 4.06974683 1.18414190 5.86820776 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91304463 7.82512890 8.86023902 - 7 Mg 12.0000 4.33027933 3.03179133 1.29877356 - 8 O 8.0000 0.59599833 8.23687790 1.75236463 - 9 O 8.0000 4.64732564 2.62004233 8.40664795 - 10 O 8.0000 3.53758602 6.74344918 3.94374303 - 11 O 8.0000 1.70573795 4.11347105 6.21526955 - 12 O 8.0000 1.60064770 4.53825751 0.23527251 - 13 O 8.0000 3.64267627 6.31866272 9.92374008 - 14 O 8.0000 1.76158883 1.34547047 2.57945217 - 15 O 8.0000 3.48173514 9.51144976 7.57956042 - 16 O 8.0000 4.71593979 10.46521911 3.49037640 - 17 O 8.0000 0.52738417 0.39170112 6.66863618 - 18 O 8.0000 -0.04047108 7.28721701 5.78466811 - 19 O 8.0000 5.28379505 3.56970322 4.37434448 - 20 H 1.0000 4.59557666 8.03411767 3.21637248 - 21 H 1.0000 0.64774731 2.82280256 6.94264011 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.092 0.326 > - a2=< -0.042 11.001 0.016 > - a3=< -1.356 -0.052 9.817 > - a= 6.650 b= 11.001 c= 9.911 - alpha= 90.192 beta= 95.047 gamma= 91.003 - omega= 722.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:12 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.326 > - a2=< -0.042 11.001 0.016 > - a3=< -1.356 -0.052 9.817 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.911 - alpha= 90.192 beta= 95.047 gamma= 91.003 - omega= 722.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62920480 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087874502E+03 -0.33070E-09 0.37185E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087874502E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2319401317E+02 ( 0.48321E+00/electron) - hartree energy : 0.4710741880E+02 ( 0.98140E+00/electron) - exc-corr energy : -0.5271132729E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003315587E+03 ( -0.95396E+01/ion) - - kinetic (planewave) : 0.1488978138E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1474978478E+03 ( -0.30729E+01/electron) - V_nl (planewave) : -0.4251948951E+01 ( -0.88582E-01/electron) - V_Coul (planewave) : 0.9421483761E+02 ( 0.19628E+01/electron) - V_xc. (planewave) : -0.6816884142E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8442286520E+00 - - orbital energies: - 0.6430640E+00 ( 17.499eV) - 0.6084372E+00 ( 16.557eV) - 0.5981707E+00 ( 16.277eV) - 0.5759928E+00 ( 15.674eV) - 0.5736654E+00 ( 15.610eV) - 0.5442200E+00 ( 14.809eV) - 0.5356088E+00 ( 14.575eV) - 0.5091323E+00 ( 13.854eV) - 0.5038657E+00 ( 13.711eV) - 0.5035786E+00 ( 13.703eV) - 0.4777211E+00 ( 13.000eV) - 0.4743870E+00 ( 12.909eV) - 0.4673095E+00 ( 12.716eV) - 0.4508919E+00 ( 12.269eV) - 0.4327713E+00 ( 11.776eV) - 0.4275605E+00 ( 11.635eV) - 0.4234596E+00 ( 11.523eV) - 0.4034239E+00 ( 10.978eV) - 0.3825256E+00 ( 10.409eV) - 0.3676365E+00 ( 10.004eV) - 0.3638329E+00 ( 9.900eV) - 0.3471840E+00 ( 9.447eV) - 0.3287018E+00 ( 8.945eV) - 0.3221482E+00 ( 8.766eV) - 0.3132750E+00 ( 8.525eV) - 0.2968948E+00 ( 8.079eV) - 0.2909996E+00 ( 7.919eV) - 0.2751153E+00 ( 7.486eV) - 0.2635452E+00 ( 7.171eV) - 0.2292569E+00 ( 6.238eV) - 0.2068115E+00 ( 5.628eV) - 0.2034516E+00 ( 5.536eV) - 0.1817774E+00 ( 4.946eV) - 0.1709379E+00 ( 4.651eV) - 0.1632229E+00 ( 4.442eV) - 0.1133943E+00 ( 3.086eV) - -0.5001896E-01 ( -1.361eV) - -0.8380768E-01 ( -2.281eV) - -0.1163404E+00 ( -3.166eV) - -0.1400052E+00 ( -3.810eV) - -0.1599885E+00 ( -4.354eV) - -0.1698604E+00 ( -4.622eV) - -0.1708905E+00 ( -4.650eV) - -0.2329374E+00 ( -6.339eV) - -0.2416071E+00 ( -6.575eV) - -0.2854608E+00 ( -7.768eV) - -0.3195018E+00 ( -8.694eV) - -0.4065465E+00 ( -11.063eV) - - Total PSPW energy : -0.2087874502E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00485 -0.01261 0.02203 ) - 2 Si ( -0.00485 0.01261 -0.02203 ) - 3 Si ( 0.00424 -0.00099 0.00603 ) - 4 Si ( -0.00424 0.00099 -0.00603 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00226 -0.01129 0.00074 ) - 7 Mg ( -0.00226 0.01129 -0.00074 ) - 8 O ( 0.02899 0.04108 0.00252 ) - 9 O ( -0.02899 -0.04108 -0.00252 ) - 10 O ( -0.01529 0.02593 0.02270 ) - 11 O ( 0.01529 -0.02593 -0.02270 ) - 12 O ( -0.00191 0.00757 0.02858 ) - 13 O ( 0.00191 -0.00757 -0.02858 ) - 14 O ( 0.00329 0.00077 0.01103 ) - 15 O ( -0.00329 -0.00077 -0.01103 ) - 16 O ( 0.01048 0.02226 0.00710 ) - 17 O ( -0.01048 -0.02226 -0.00710 ) - 18 O ( 0.01794 0.00473 0.00608 ) - 19 O ( -0.01794 -0.00473 -0.00608 ) - 20 H ( 0.00682 -0.00798 -0.02504 ) - 21 H ( -0.00682 0.00798 0.02504 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.123270E+00 - |F|/nion = 0.587001E-02 - max|Fatom|= 0.503412E-01 ( 2.589eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01763 0.03487 -0.03506 ) - ( 0.04429 -0.01359 -0.06813 ) - ( -0.03466 -0.05937 0.08976 ) - =================================================== - |S| = 0.14942E+00 - pressure = 0.195E-01 au - = 0.574E+01 Mbar - = 0.574E+03 GPa - = 0.567E+07 atm - - - dE/da = -0.01992 - dE/db = -0.01380 - dE/dc = 0.09407 - dE/dalpha = 0.67350 - dE/dbeta = 0.22493 - dE/dgamma = -0.29123 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229997E+00 - main loop : 0.562410E+01 - epilogue : 0.361509E-01 - total : 0.589025E+01 - cputime/step: 0.140603E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.343454E-01 0.858635E-02 - dot products : 0.332847E+00 0.832118E-01 - geodesic : 0.458038E-01 0.114509E-01 - ffm_dgemm : 0.151279E-01 0.378197E-02 - fmf_dgemm : 0.430858E-01 0.107715E-01 - m_diagonalize : 0.255799E-02 0.639498E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143836E-01 0.359589E-02 - local pseudopotentials : 0.506353E-02 0.126588E-02 - non-local pseudopotentials : 0.539594E+00 0.134898E+00 - hartree potentials : 0.571489E-03 0.142872E-03 - ion-ion interaction : 0.125622E+01 0.314055E+00 - structure factors : 0.326846E-01 0.817114E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.500147E-01 0.125037E-01 - queue fft : 0.195581E+00 0.488953E-01 - queue fft (serial) : 0.104296E+00 0.260739E-01 - queue fft (message passing): 0.771832E-01 0.192958E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:17:18 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 67 -208.78745017 -2.4D-03 0.45076 0.14376 0.00262 0.01316 5198.0 - - - Taking step in negative mode 1 eval=-1.7D+00 grad= 8.3D-02 step=-5.0D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99944153334143 48.00000000000000 5.5846665856762456E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.098 0.346 > - a2=< -0.046 11.009 0.027 > - a3=< -1.349 -0.037 9.766 > - reciprocal: b1=< 0.939 0.004 0.130 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.002 0.639 > - lattice: a= 6.656 b= 11.009 c= 9.859 - alpha= 90.047 beta= 94.879 gamma= 91.077 - omega= 719.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63034915 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087479843E+03 -0.94196E-03 0.18112E+00 - 20 -0.2087498738E+03 -0.19032E-04 0.72710E-04 - 30 -0.2087499140E+03 -0.45423E-06 0.76314E-06 - 40 -0.2087499149E+03 -0.83434E-08 0.26410E-07 - 50 -0.2087499149E+03 -0.84820E-09 0.23147E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087499149E+03 ( -0.99405E+01/ion) - total orbital energy: 0.2333408233E+02 ( 0.48613E+00/electron) - hartree energy : 0.4721434915E+02 ( 0.98363E+00/electron) - exc-corr energy : -0.5274031395E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2003349850E+03 ( -0.95398E+01/ion) - - kinetic (planewave) : 0.1489492400E+03 ( 0.31031E+01/electron) - V_local (planewave) : -0.1476789211E+03 ( -0.30766E+01/electron) - V_nl (planewave) : -0.4159284002E+01 ( -0.86652E-01/electron) - V_Coul (planewave) : 0.9442869830E+02 ( 0.19673E+01/electron) - V_xc. (planewave) : -0.6820565086E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8433420518E+00 - - orbital energies: - 0.6343989E+00 ( 17.263eV) - 0.6097433E+00 ( 16.592eV) - 0.6032698E+00 ( 16.416eV) - 0.5801530E+00 ( 15.787eV) - 0.5743292E+00 ( 15.628eV) - 0.5498812E+00 ( 14.963eV) - 0.5354140E+00 ( 14.569eV) - 0.5072265E+00 ( 13.802eV) - 0.4996175E+00 ( 13.595eV) - 0.4990565E+00 ( 13.580eV) - 0.4819667E+00 ( 13.115eV) - 0.4781119E+00 ( 13.010eV) - 0.4682761E+00 ( 12.743eV) - 0.4563363E+00 ( 12.418eV) - 0.4419727E+00 ( 12.027eV) - 0.4276863E+00 ( 11.638eV) - 0.4264662E+00 ( 11.605eV) - 0.4059656E+00 ( 11.047eV) - 0.3836660E+00 ( 10.440eV) - 0.3686270E+00 ( 10.031eV) - 0.3632406E+00 ( 9.884eV) - 0.3431923E+00 ( 9.339eV) - 0.3309233E+00 ( 9.005eV) - 0.3302406E+00 ( 8.986eV) - 0.3105739E+00 ( 8.451eV) - 0.2965745E+00 ( 8.070eV) - 0.2913961E+00 ( 7.929eV) - 0.2870647E+00 ( 7.811eV) - 0.2647280E+00 ( 7.204eV) - 0.2365506E+00 ( 6.437eV) - 0.2093597E+00 ( 5.697eV) - 0.1969490E+00 ( 5.359eV) - 0.1839907E+00 ( 5.007eV) - 0.1712351E+00 ( 4.660eV) - 0.1658405E+00 ( 4.513eV) - 0.1166142E+00 ( 3.173eV) - -0.5490334E-01 ( -1.494eV) - -0.8238462E-01 ( -2.242eV) - -0.1146372E+00 ( -3.119eV) - -0.1422658E+00 ( -3.871eV) - -0.1537192E+00 ( -4.183eV) - -0.1679478E+00 ( -4.570eV) - -0.1690408E+00 ( -4.600eV) - -0.2351438E+00 ( -6.399eV) - -0.2364715E+00 ( -6.435eV) - -0.2816135E+00 ( -7.663eV) - -0.3189371E+00 ( -8.679eV) - -0.4065329E+00 ( -11.062eV) - - Total PSPW energy : -0.2087499149E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312509E+01 - main loop : 0.160865E+02 - epilogue : 0.364959E-01 - total : 0.192481E+02 - cputime/step: 0.154678E+00 ( 104 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.128337E+00 0.123401E-02 - dot products : 0.313872E+01 0.301800E-01 - geodesic : 0.326381E+01 0.313828E-01 - ffm_dgemm : 0.575473E+00 0.553340E-02 - fmf_dgemm : 0.229360E+01 0.220538E-01 - m_diagonalize : 0.534062E-01 0.513522E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371691E+00 0.357395E-02 - local pseudopotentials : 0.590086E-03 0.567390E-05 - non-local pseudopotentials : 0.376070E+01 0.361606E-01 - hartree potentials : 0.145817E-01 0.140208E-03 - ion-ion interaction : 0.150220E+01 0.144443E-01 - structure factors : 0.117702E+00 0.113175E-02 - phase factors : 0.600815E-04 0.577707E-06 - masking and packing : 0.512690E+00 0.492971E-02 - queue fft : 0.489749E+01 0.470912E-01 - queue fft (serial) : 0.265830E+01 0.255606E-01 - queue fft (message passing): 0.185291E+01 0.178164E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:17:37 2011 <<< - Line search: - step= 1.00 grad=-2.9D-02 hess= 6.7D-02 energy= -208.749915 mode=bracket - new step= 0.22 predicted energy= -208.790646 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.049 9.806 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.899 - alpha= 90.160 beta= 95.010 gamma= 91.019 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62945815 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:17:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087791258E+03 -0.62415E-03 0.11077E+00 - 20 -0.2087803526E+03 -0.12264E-04 0.46138E-04 - 30 -0.2087803788E+03 -0.32269E-06 0.55185E-06 - 40 -0.2087803795E+03 -0.65892E-08 0.16889E-07 - 50 -0.2087803795E+03 -0.69318E-09 0.16642E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:17:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087803795E+03 ( -0.99419E+01/ion) - total orbital energy: 0.2322149179E+02 ( 0.48378E+00/electron) - hartree energy : 0.4712603387E+02 ( 0.98179E+00/electron) - exc-corr energy : -0.5271759160E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2003350426E+03 ( -0.95398E+01/ion) - - kinetic (planewave) : 0.1489048918E+03 ( 0.31022E+01/electron) - V_local (planewave) : -0.1475281525E+03 ( -0.30735E+01/electron) - V_nl (planewave) : -0.4230518484E+01 ( -0.88136E-01/electron) - V_Coul (planewave) : 0.9425206773E+02 ( 0.19636E+01/electron) - V_xc. (planewave) : -0.6817679676E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8440515183E+00 - - orbital energies: - 0.6410340E+00 ( 17.444eV) - 0.6087474E+00 ( 16.565eV) - 0.5992205E+00 ( 16.306eV) - 0.5770150E+00 ( 15.702eV) - 0.5739902E+00 ( 15.619eV) - 0.5452965E+00 ( 14.838eV) - 0.5353952E+00 ( 14.569eV) - 0.5081749E+00 ( 13.828eV) - 0.5026816E+00 ( 13.679eV) - 0.5026047E+00 ( 13.677eV) - 0.4785831E+00 ( 13.023eV) - 0.4751727E+00 ( 12.930eV) - 0.4673159E+00 ( 12.716eV) - 0.4521248E+00 ( 12.303eV) - 0.4344433E+00 ( 11.822eV) - 0.4279033E+00 ( 11.644eV) - 0.4244101E+00 ( 11.549eV) - 0.4039996E+00 ( 10.993eV) - 0.3829347E+00 ( 10.420eV) - 0.3667263E+00 ( 9.979eV) - 0.3650174E+00 ( 9.933eV) - 0.3463528E+00 ( 9.425eV) - 0.3289366E+00 ( 8.951eV) - 0.3239032E+00 ( 8.814eV) - 0.3128107E+00 ( 8.512eV) - 0.2967880E+00 ( 8.076eV) - 0.2905668E+00 ( 7.907eV) - 0.2779776E+00 ( 7.564eV) - 0.2640445E+00 ( 7.185eV) - 0.2307945E+00 ( 6.280eV) - 0.2047776E+00 ( 5.572eV) - 0.2047378E+00 ( 5.571eV) - 0.1822456E+00 ( 4.959eV) - 0.1710926E+00 ( 4.656eV) - 0.1635351E+00 ( 4.450eV) - 0.1136786E+00 ( 3.093eV) - -0.5107009E-01 ( -1.390eV) - -0.8339895E-01 ( -2.269eV) - -0.1159919E+00 ( -3.156eV) - -0.1406087E+00 ( -3.826eV) - -0.1586357E+00 ( -4.317eV) - -0.1697419E+00 ( -4.619eV) - -0.1704851E+00 ( -4.639eV) - -0.2336588E+00 ( -6.358eV) - -0.2400555E+00 ( -6.532eV) - -0.2845802E+00 ( -7.744eV) - -0.3194768E+00 ( -8.693eV) - -0.4065840E+00 ( -11.064eV) - - Total PSPW energy : -0.2087803795E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311116E+01 - main loop : 0.162733E+02 - epilogue : 0.377312E-01 - total : 0.194222E+02 - cputime/step: 0.154984E+00 ( 105 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.131127E+00 0.124883E-02 - dot products : 0.310191E+01 0.295420E-01 - geodesic : 0.330753E+01 0.315003E-01 - ffm_dgemm : 0.593398E+00 0.565141E-02 - fmf_dgemm : 0.237981E+01 0.226649E-01 - m_diagonalize : 0.548022E-01 0.521926E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.376632E+00 0.358697E-02 - local pseudopotentials : 0.581980E-03 0.554266E-05 - non-local pseudopotentials : 0.379127E+01 0.361073E-01 - hartree potentials : 0.145428E-01 0.138503E-03 - ion-ion interaction : 0.149928E+01 0.142788E-01 - structure factors : 0.117407E+00 0.111816E-02 - phase factors : 0.679493E-04 0.647136E-06 - masking and packing : 0.549643E+00 0.523470E-02 - queue fft : 0.499189E+01 0.475418E-01 - queue fft (serial) : 0.270171E+01 0.257305E-01 - queue fft (message passing): 0.192189E+01 0.183037E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:17:57 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:17:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.355 -0.052 9.814 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.908 - alpha= 90.184 beta= 95.037 gamma= 91.007 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62926829 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087841170E+03 -0.28181E-04 0.48746E-02 - 20 -0.2087841714E+03 -0.53660E-06 0.20451E-05 - 30 -0.2087841725E+03 -0.14617E-07 0.24061E-07 - 40 -0.2087841726E+03 -0.69413E-09 0.69542E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087841726E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2320122107E+02 ( 0.48336E+00/electron) - hartree energy : 0.4711076413E+02 ( 0.98147E+00/electron) - exc-corr energy : -0.5271266430E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003324875E+03 ( -0.95396E+01/ion) - - kinetic (planewave) : 0.1488962038E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1475014389E+03 ( -0.30729E+01/electron) - V_nl (planewave) : -0.4244549798E+01 ( -0.88428E-01/electron) - V_Coul (planewave) : 0.9422152825E+02 ( 0.19629E+01/electron) - V_xc. (planewave) : -0.6817052227E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441785588E+00 - - orbital energies: - 0.6425069E+00 ( 17.484eV) - 0.6084414E+00 ( 16.557eV) - 0.5983957E+00 ( 16.283eV) - 0.5762490E+00 ( 15.681eV) - 0.5737694E+00 ( 15.613eV) - 0.5444600E+00 ( 14.816eV) - 0.5355788E+00 ( 14.574eV) - 0.5087700E+00 ( 13.844eV) - 0.5035683E+00 ( 13.703eV) - 0.5033947E+00 ( 13.698eV) - 0.4779490E+00 ( 13.006eV) - 0.4747058E+00 ( 12.918eV) - 0.4672681E+00 ( 12.715eV) - 0.4511950E+00 ( 12.278eV) - 0.4332034E+00 ( 11.788eV) - 0.4276463E+00 ( 11.637eV) - 0.4237029E+00 ( 11.530eV) - 0.4036371E+00 ( 10.984eV) - 0.3826559E+00 ( 10.413eV) - 0.3674365E+00 ( 9.999eV) - 0.3641437E+00 ( 9.909eV) - 0.3470691E+00 ( 9.444eV) - 0.3287852E+00 ( 8.947eV) - 0.3225498E+00 ( 8.777eV) - 0.3132017E+00 ( 8.523eV) - 0.2969311E+00 ( 8.080eV) - 0.2909557E+00 ( 7.917eV) - 0.2757212E+00 ( 7.503eV) - 0.2637825E+00 ( 7.178eV) - 0.2296260E+00 ( 6.248eV) - 0.2062797E+00 ( 5.613eV) - 0.2037903E+00 ( 5.545eV) - 0.1819450E+00 ( 4.951eV) - 0.1709581E+00 ( 4.652eV) - 0.1632740E+00 ( 4.443eV) - 0.1134044E+00 ( 3.086eV) - -0.5024150E-01 ( -1.367eV) - -0.8366330E-01 ( -2.277eV) - -0.1162217E+00 ( -3.163eV) - -0.1401669E+00 ( -3.814eV) - -0.1596803E+00 ( -4.345eV) - -0.1698427E+00 ( -4.622eV) - -0.1708253E+00 ( -4.648eV) - -0.2331223E+00 ( -6.344eV) - -0.2412209E+00 ( -6.564eV) - -0.2852486E+00 ( -7.762eV) - -0.3195329E+00 ( -8.695eV) - -0.4065748E+00 ( -11.064eV) - - Total PSPW energy : -0.2087841726E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310433E+01 - main loop : 0.131463E+02 - epilogue : 0.360689E-01 - total : 0.162867E+02 - cputime/step: 0.152864E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106714E+00 0.124086E-02 - dot products : 0.252914E+01 0.294086E-01 - geodesic : 0.255545E+01 0.297146E-01 - ffm_dgemm : 0.478901E+00 0.556862E-02 - fmf_dgemm : 0.190097E+01 0.221043E-01 - m_diagonalize : 0.447714E-01 0.520598E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307861E+00 0.357977E-02 - local pseudopotentials : 0.560045E-03 0.651215E-05 - non-local pseudopotentials : 0.313578E+01 0.364625E-01 - hartree potentials : 0.124123E-01 0.144329E-03 - ion-ion interaction : 0.120020E+01 0.139559E-01 - structure factors : 0.985096E-01 0.114546E-02 - phase factors : 0.519753E-04 0.604363E-06 - masking and packing : 0.430909E+00 0.501057E-02 - queue fft : 0.405778E+01 0.471834E-01 - queue fft (serial) : 0.220664E+01 0.256587E-01 - queue fft (message passing): 0.153786E+01 0.178821E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.091 0.325 > - a2=< -0.042 11.000 0.015 > - a3=< -1.356 -0.053 9.820 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.649 b= 11.001 c= 9.913 - alpha= 90.200 beta= 95.056 gamma= 90.999 - omega= 722.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62914120 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087857973E+03 -0.12296E-04 0.21803E-02 - 20 -0.2087858214E+03 -0.24691E-06 0.89157E-06 - 30 -0.2087858220E+03 -0.70110E-08 0.11990E-07 - 40 -0.2087858220E+03 -0.61861E-09 0.26853E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087858220E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2318771516E+02 ( 0.48308E+00/electron) - hartree energy : 0.4709978205E+02 ( 0.98125E+00/electron) - exc-corr energy : -0.5270904193E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2003306064E+03 ( -0.95396E+01/ion) - - kinetic (planewave) : 0.1488866455E+03 ( 0.31018E+01/electron) - V_local (planewave) : -0.1474811677E+03 ( -0.30725E+01/electron) - V_nl (planewave) : -0.4251433412E+01 ( -0.88572E-01/electron) - V_Coul (planewave) : 0.9419956411E+02 ( 0.19625E+01/electron) - V_xc. (planewave) : -0.6816589328E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8442592679E+00 - - orbital energies: - 0.6435278E+00 ( 17.511eV) - 0.6083751E+00 ( 16.555eV) - 0.5978671E+00 ( 16.269eV) - 0.5756959E+00 ( 15.666eV) - 0.5735840E+00 ( 15.608eV) - 0.5439412E+00 ( 14.802eV) - 0.5356473E+00 ( 14.576eV) - 0.5094229E+00 ( 13.862eV) - 0.5042586E+00 ( 13.722eV) - 0.5038061E+00 ( 13.709eV) - 0.4775496E+00 ( 12.995eV) - 0.4742343E+00 ( 12.905eV) - 0.4673351E+00 ( 12.717eV) - 0.4506327E+00 ( 12.262eV) - 0.4324350E+00 ( 11.767eV) - 0.4275515E+00 ( 11.634eV) - 0.4232344E+00 ( 11.517eV) - 0.4033271E+00 ( 10.975eV) - 0.3824644E+00 ( 10.407eV) - 0.3678554E+00 ( 10.010eV) - 0.3635457E+00 ( 9.893eV) - 0.3474173E+00 ( 9.454eV) - 0.3286450E+00 ( 8.943eV) - 0.3216935E+00 ( 8.754eV) - 0.3134140E+00 ( 8.528eV) - 0.2969222E+00 ( 8.080eV) - 0.2911118E+00 ( 7.922eV) - 0.2744498E+00 ( 7.468eV) - 0.2634783E+00 ( 7.170eV) - 0.2288855E+00 ( 6.228eV) - 0.2073133E+00 ( 5.641eV) - 0.2031044E+00 ( 5.527eV) - 0.1816810E+00 ( 4.944eV) - 0.1708863E+00 ( 4.650eV) - 0.1631304E+00 ( 4.439eV) - 0.1133685E+00 ( 3.085eV) - -0.4977503E-01 ( -1.354eV) - -0.8391349E-01 ( -2.283eV) - -0.1164292E+00 ( -3.168eV) - -0.1398968E+00 ( -3.807eV) - -0.1603599E+00 ( -4.364eV) - -0.1699165E+00 ( -4.624eV) - -0.1710283E+00 ( -4.654eV) - -0.2327973E+00 ( -6.335eV) - -0.2420108E+00 ( -6.586eV) - -0.2856995E+00 ( -7.774eV) - -0.3195435E+00 ( -8.695eV) - -0.4065646E+00 ( -11.063eV) - - Total PSPW energy : -0.2087858220E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311371E+01 - main loop : 0.128009E+02 - epilogue : 0.404561E-01 - total : 0.159551E+02 - cputime/step: 0.154228E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.105382E+00 0.126966E-02 - dot products : 0.238317E+01 0.287129E-01 - geodesic : 0.251293E+01 0.302763E-01 - ffm_dgemm : 0.469512E+00 0.565678E-02 - fmf_dgemm : 0.185988E+01 0.224082E-01 - m_diagonalize : 0.429981E-01 0.518049E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297683E+00 0.358654E-02 - local pseudopotentials : 0.738859E-03 0.890192E-05 - non-local pseudopotentials : 0.297486E+01 0.358416E-01 - hartree potentials : 0.114660E-01 0.138145E-03 - ion-ion interaction : 0.120640E+01 0.145349E-01 - structure factors : 0.945833E-01 0.113956E-02 - phase factors : 0.619888E-04 0.746853E-06 - masking and packing : 0.448596E+00 0.540477E-02 - queue fft : 0.398367E+01 0.479960E-01 - queue fft (serial) : 0.214353E+01 0.258256E-01 - queue fft (message passing): 0.154670E+01 0.186350E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996098404368 47.99999999999999 3.9015956318166900E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.355 -0.052 9.814 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.908 - alpha= 90.184 beta= 95.037 gamma= 91.007 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62926829 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087843299E+03 -0.10487E-04 0.20680E-02 - 20 -0.2087843506E+03 -0.21257E-06 0.78441E-06 - 30 -0.2087843511E+03 -0.57686E-08 0.96997E-08 - 40 -0.2087843511E+03 -0.92409E-09 0.19911E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087843511E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2320034851E+02 ( 0.48334E+00/electron) - hartree energy : 0.4710946566E+02 ( 0.98145E+00/electron) - exc-corr energy : -0.5271264290E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003330737E+03 ( -0.95397E+01/ion) - - kinetic (planewave) : 0.1488963489E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1474994021E+03 ( -0.30729E+01/electron) - V_nl (planewave) : -0.4245046904E+01 ( -0.88438E-01/electron) - V_Coul (planewave) : 0.9421893131E+02 ( 0.19629E+01/electron) - V_xc. (planewave) : -0.6817048264E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441845708E+00 - - orbital energies: - 0.6424502E+00 ( 17.482eV) - 0.6084283E+00 ( 16.556eV) - 0.5983949E+00 ( 16.283eV) - 0.5762307E+00 ( 15.680eV) - 0.5737829E+00 ( 15.614eV) - 0.5445312E+00 ( 14.818eV) - 0.5355869E+00 ( 14.574eV) - 0.5088229E+00 ( 13.846eV) - 0.5035851E+00 ( 13.703eV) - 0.5033089E+00 ( 13.696eV) - 0.4778407E+00 ( 13.003eV) - 0.4746877E+00 ( 12.917eV) - 0.4672401E+00 ( 12.714eV) - 0.4511648E+00 ( 12.277eV) - 0.4332155E+00 ( 11.788eV) - 0.4276415E+00 ( 11.637eV) - 0.4236850E+00 ( 11.529eV) - 0.4036295E+00 ( 10.983eV) - 0.3826146E+00 ( 10.412eV) - 0.3674756E+00 ( 10.000eV) - 0.3642069E+00 ( 9.911eV) - 0.3470070E+00 ( 9.443eV) - 0.3287893E+00 ( 8.947eV) - 0.3224471E+00 ( 8.774eV) - 0.3132276E+00 ( 8.523eV) - 0.2968992E+00 ( 8.079eV) - 0.2909735E+00 ( 7.918eV) - 0.2757728E+00 ( 7.504eV) - 0.2637414E+00 ( 7.177eV) - 0.2296245E+00 ( 6.248eV) - 0.2062840E+00 ( 5.613eV) - 0.2038093E+00 ( 5.546eV) - 0.1819370E+00 ( 4.951eV) - 0.1708784E+00 ( 4.650eV) - 0.1632204E+00 ( 4.441eV) - 0.1133825E+00 ( 3.085eV) - -0.5023381E-01 ( -1.367eV) - -0.8356901E-01 ( -2.274eV) - -0.1161708E+00 ( -3.161eV) - -0.1401926E+00 ( -3.815eV) - -0.1596400E+00 ( -4.344eV) - -0.1698881E+00 ( -4.623eV) - -0.1708972E+00 ( -4.650eV) - -0.2331187E+00 ( -6.344eV) - -0.2413005E+00 ( -6.566eV) - -0.2852363E+00 ( -7.762eV) - -0.3194929E+00 ( -8.694eV) - -0.4066036E+00 ( -11.064eV) - - Total PSPW energy : -0.2087843511E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311860E+01 - main loop : 0.121761E+02 - epilogue : 0.403678E-01 - total : 0.153350E+02 - cputime/step: 0.152201E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.987935E-01 0.123492E-02 - dot products : 0.229482E+01 0.286853E-01 - geodesic : 0.221467E+01 0.276834E-01 - ffm_dgemm : 0.436530E+00 0.545662E-02 - fmf_dgemm : 0.173654E+01 0.217067E-01 - m_diagonalize : 0.406160E-01 0.507700E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.285708E+00 0.357135E-02 - local pseudopotentials : 0.638962E-03 0.798702E-05 - non-local pseudopotentials : 0.295205E+01 0.369006E-01 - hartree potentials : 0.117064E-01 0.146329E-03 - ion-ion interaction : 0.120659E+01 0.150823E-01 - structure factors : 0.956190E-01 0.119524E-02 - phase factors : 0.529289E-04 0.661612E-06 - masking and packing : 0.393545E+00 0.491932E-02 - queue fft : 0.375251E+01 0.469064E-01 - queue fft (serial) : 0.204932E+01 0.256165E-01 - queue fft (message passing): 0.140839E+01 0.176049E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:44 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.355 -0.052 9.814 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.908 - alpha= 90.184 beta= 95.037 gamma= 91.007 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62926829 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087846920E+03 -0.29062E-06 0.59186E-04 - 20 -0.2087846926E+03 -0.66979E-08 0.19949E-07 - 30 -0.2087846926E+03 -0.74539E-09 0.32200E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:18:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087846926E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2319855992E+02 ( 0.48330E+00/electron) - hartree energy : 0.4710685442E+02 ( 0.98139E+00/electron) - exc-corr energy : -0.5271259472E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003341992E+03 ( -0.95397E+01/ion) - - kinetic (planewave) : 0.1488965964E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1474953668E+03 ( -0.30728E+01/electron) - V_nl (planewave) : -0.4245982743E+01 ( -0.88458E-01/electron) - V_Coul (planewave) : 0.9421370885E+02 ( 0.19628E+01/electron) - V_xc. (planewave) : -0.6817039586E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441968421E+00 - - orbital energies: - 0.6423368E+00 ( 17.479eV) - 0.6084019E+00 ( 16.556eV) - 0.5983942E+00 ( 16.283eV) - 0.5761939E+00 ( 15.679eV) - 0.5738087E+00 ( 15.614eV) - 0.5446731E+00 ( 14.821eV) - 0.5356027E+00 ( 14.575eV) - 0.5089299E+00 ( 13.849eV) - 0.5036188E+00 ( 13.704eV) - 0.5031353E+00 ( 13.691eV) - 0.4776239E+00 ( 12.997eV) - 0.4746507E+00 ( 12.916eV) - 0.4671836E+00 ( 12.713eV) - 0.4511048E+00 ( 12.275eV) - 0.4332413E+00 ( 11.789eV) - 0.4276314E+00 ( 11.637eV) - 0.4236484E+00 ( 11.528eV) - 0.4036135E+00 ( 10.983eV) - 0.3825311E+00 ( 10.409eV) - 0.3675533E+00 ( 10.002eV) - 0.3643338E+00 ( 9.914eV) - 0.3468812E+00 ( 9.439eV) - 0.3287968E+00 ( 8.947eV) - 0.3222412E+00 ( 8.769eV) - 0.3132797E+00 ( 8.525eV) - 0.2968351E+00 ( 8.077eV) - 0.2910093E+00 ( 7.919eV) - 0.2758746E+00 ( 7.507eV) - 0.2636583E+00 ( 7.175eV) - 0.2296215E+00 ( 6.248eV) - 0.2062920E+00 ( 5.614eV) - 0.2038484E+00 ( 5.547eV) - 0.1819215E+00 ( 4.950eV) - 0.1707170E+00 ( 4.645eV) - 0.1631113E+00 ( 4.439eV) - 0.1133375E+00 ( 3.084eV) - -0.5021867E-01 ( -1.367eV) - -0.8338104E-01 ( -2.269eV) - -0.1160698E+00 ( -3.158eV) - -0.1402440E+00 ( -3.816eV) - -0.1595593E+00 ( -4.342eV) - -0.1699807E+00 ( -4.625eV) - -0.1710413E+00 ( -4.654eV) - -0.2331123E+00 ( -6.343eV) - -0.2414612E+00 ( -6.571eV) - -0.2852116E+00 ( -7.761eV) - -0.3194143E+00 ( -8.692eV) - -0.4066625E+00 ( -11.066eV) - - Total PSPW energy : -0.2087846926E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.228945E+00 - main loop : 0.900197E+01 - epilogue : 0.364809E-01 - total : 0.926740E+01 - cputime/step: 0.152576E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.738862E-01 0.125231E-02 - dot products : 0.168632E+01 0.285817E-01 - geodesic : 0.158688E+01 0.268963E-01 - ffm_dgemm : 0.323388E+00 0.548115E-02 - fmf_dgemm : 0.128401E+01 0.217629E-01 - m_diagonalize : 0.305078E-01 0.517081E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.210610E+00 0.356967E-02 - local pseudopotentials : 0.792027E-03 0.134242E-04 - non-local pseudopotentials : 0.221690E+01 0.375747E-01 - hartree potentials : 0.873876E-02 0.148115E-03 - ion-ion interaction : 0.894130E+00 0.151547E-01 - structure factors : 0.724208E-01 0.122747E-02 - phase factors : 0.550747E-04 0.933469E-06 - masking and packing : 0.289512E+00 0.490699E-02 - queue fft : 0.275152E+01 0.466359E-01 - queue fft (serial) : 0.150691E+01 0.255408E-01 - queue fft (message passing): 0.102999E+01 0.174575E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:18:53 2011 <<< -warning: line search wanted E= -208.790646 found E= -208.780380 Giving up search, set alpha= 0.03 - - -------- - Step 68 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98297017 5.31866237 3.00149052 - 2 Si 14.0000 4.26058977 5.53871319 7.15695865 - 3 Si 14.0000 1.17442234 9.67398131 4.28969019 - 4 Si 14.0000 4.06913760 1.18339424 5.86875897 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91298719 7.82373985 8.85957910 - 7 Mg 12.0000 4.33057275 3.03363570 1.29887007 - 8 O 8.0000 0.59508352 8.23647907 1.75263778 - 9 O 8.0000 4.64847642 2.62089649 8.40581139 - 10 O 8.0000 3.53729018 6.74423179 3.94515033 - 11 O 8.0000 1.70626976 4.11314376 6.21329883 - 12 O 8.0000 1.59960536 4.53857961 0.23690107 - 13 O 8.0000 3.64395458 6.31879594 9.92154810 - 14 O 8.0000 1.76394434 1.34543095 2.57866325 - 15 O 8.0000 3.47961560 9.51194461 7.57978591 - 16 O 8.0000 4.71866022 10.46495084 3.49096730 - 17 O 8.0000 0.52489972 0.39242471 6.66748186 - 18 O 8.0000 -0.04098183 7.28784166 5.78422255 - 19 O 8.0000 5.28454177 3.56953390 4.37422662 - 20 H 1.0000 4.59852088 8.03044747 3.21133044 - 21 H 1.0000 0.64503906 2.82692808 6.94711873 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.356 -0.052 9.816 > - a= 6.650 b= 11.001 c= 9.909 - alpha= 90.188 beta= 95.042 gamma= 91.005 - omega= 722.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:18:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.356 -0.052 9.816 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.909 - alpha= 90.188 beta= 95.042 gamma= 91.005 - omega= 722.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62923656 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:18:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087882392E+03 -0.11798E-05 0.18370E-03 - 20 -0.2087882415E+03 -0.23073E-07 0.76900E-07 - 30 -0.2087882415E+03 -0.59846E-09 0.15612E-08 - 40 -0.2087882415E+03 -0.39728E-09 0.27955E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087882415E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2319723350E+02 ( 0.48328E+00/electron) - hartree energy : 0.4711129334E+02 ( 0.98149E+00/electron) - exc-corr energy : -0.5271246765E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003320266E+03 ( -0.95396E+01/ion) - - kinetic (planewave) : 0.1489033976E+03 ( 0.31022E+01/electron) - V_local (planewave) : -0.1475062543E+03 ( -0.30730E+01/electron) - V_nl (planewave) : -0.4252183997E+01 ( -0.88587E-01/electron) - V_Coul (planewave) : 0.9422258669E+02 ( 0.19630E+01/electron) - V_xc. (planewave) : -0.6817031252E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8442128664E+00 - - orbital energies: - 0.6428331E+00 ( 17.493eV) - 0.6084695E+00 ( 16.557eV) - 0.5983223E+00 ( 16.281eV) - 0.5761400E+00 ( 15.678eV) - 0.5737043E+00 ( 15.611eV) - 0.5443613E+00 ( 14.813eV) - 0.5355914E+00 ( 14.574eV) - 0.5089942E+00 ( 13.851eV) - 0.5036734E+00 ( 13.706eV) - 0.5034605E+00 ( 13.700eV) - 0.4778108E+00 ( 13.002eV) - 0.4744622E+00 ( 12.911eV) - 0.4672993E+00 ( 12.716eV) - 0.4510237E+00 ( 12.273eV) - 0.4329443E+00 ( 11.781eV) - 0.4275635E+00 ( 11.635eV) - 0.4235697E+00 ( 11.526eV) - 0.4034731E+00 ( 10.979eV) - 0.3825555E+00 ( 10.410eV) - 0.3675263E+00 ( 10.001eV) - 0.3639743E+00 ( 9.904eV) - 0.3470668E+00 ( 9.444eV) - 0.3287310E+00 ( 8.945eV) - 0.3223770E+00 ( 8.772eV) - 0.3132044E+00 ( 8.523eV) - 0.2968811E+00 ( 8.079eV) - 0.2909441E+00 ( 7.917eV) - 0.2754531E+00 ( 7.496eV) - 0.2635793E+00 ( 7.172eV) - 0.2294436E+00 ( 6.244eV) - 0.2065592E+00 ( 5.621eV) - 0.2036244E+00 ( 5.541eV) - 0.1818268E+00 ( 4.948eV) - 0.1709626E+00 ( 4.652eV) - 0.1632705E+00 ( 4.443eV) - 0.1134137E+00 ( 3.086eV) - -0.5014100E-01 ( -1.364eV) - -0.8375552E-01 ( -2.279eV) - -0.1162954E+00 ( -3.165eV) - -0.1400585E+00 ( -3.811eV) - -0.1598008E+00 ( -4.348eV) - -0.1698305E+00 ( -4.621eV) - -0.1708199E+00 ( -4.648eV) - -0.2330080E+00 ( -6.341eV) - -0.2414061E+00 ( -6.569eV) - -0.2853414E+00 ( -7.765eV) - -0.3194796E+00 ( -8.694eV) - -0.4065369E+00 ( -11.063eV) - - Total PSPW energy : -0.2087882415E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00501 -0.01265 0.02223 ) - 2 Si ( -0.00501 0.01265 -0.02223 ) - 3 Si ( 0.00405 -0.00126 0.00654 ) - 4 Si ( -0.00405 0.00126 -0.00654 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00207 -0.01112 0.00084 ) - 7 Mg ( -0.00207 0.01112 -0.00084 ) - 8 O ( 0.02935 0.04174 0.00236 ) - 9 O ( -0.02935 -0.04174 -0.00236 ) - 10 O ( -0.01529 0.02614 0.02175 ) - 11 O ( 0.01529 -0.02614 -0.02175 ) - 12 O ( -0.00147 0.00730 0.02850 ) - 13 O ( 0.00147 -0.00730 -0.02850 ) - 14 O ( 0.00250 0.00038 0.01117 ) - 15 O ( -0.00250 -0.00038 -0.01117 ) - 16 O ( 0.01032 0.02254 0.00705 ) - 17 O ( -0.01032 -0.02254 -0.00705 ) - 18 O ( 0.01827 0.00475 0.00625 ) - 19 O ( -0.01827 -0.00475 -0.00625 ) - 20 H ( 0.00682 -0.00798 -0.02480 ) - 21 H ( -0.00682 0.00798 0.02480 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.123707E+00 - |F|/nion = 0.589080E-02 - max|Fatom|= 0.510809E-01 ( 2.627eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01780 0.03479 -0.03514 ) - ( 0.04416 -0.01353 -0.06813 ) - ( -0.03488 -0.05936 0.08925 ) - =================================================== - |S| = 0.14914E+00 - pressure = 0.193E-01 au - = 0.568E+01 Mbar - = 0.568E+03 GPa - = 0.561E+07 atm - - - dE/da = -0.02010 - dE/db = -0.01375 - dE/dc = 0.09357 - dE/dalpha = 0.67346 - dE/dbeta = 0.22636 - dE/dgamma = -0.29039 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310953E+01 - main loop : 0.157525E+02 - epilogue : 0.396640E-01 - total : 0.189017E+02 - cputime/step: 0.225036E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.115908E+00 0.165583E-02 - dot products : 0.226227E+01 0.323182E-01 - geodesic : 0.206767E+01 0.295382E-01 - ffm_dgemm : 0.393487E+00 0.562125E-02 - fmf_dgemm : 0.157552E+01 0.225074E-01 - m_diagonalize : 0.373461E-01 0.533516E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250106E+00 0.357294E-02 - local pseudopotentials : 0.527978E-02 0.754254E-04 - non-local pseudopotentials : 0.298888E+01 0.426983E-01 - hartree potentials : 0.972629E-02 0.138947E-03 - ion-ion interaction : 0.215588E+01 0.307984E-01 - structure factors : 0.106878E+00 0.152683E-02 - phase factors : 0.669956E-04 0.957080E-06 - masking and packing : 0.376225E+00 0.537465E-02 - queue fft : 0.330823E+01 0.472604E-01 - queue fft (serial) : 0.179277E+01 0.256110E-01 - queue fft (message passing): 0.126336E+01 0.180480E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 68 -208.78824153 -7.9D-04 0.45798 0.14425 0.00025 0.00140 5312.5 - ok ok - - Taking step in negative mode 1 eval=-1.9D+00 grad= 7.7D-02 step=-4.0D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99944245379557 48.00000000000001 5.5754620443337899E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.099 0.349 > - a2=< -0.047 11.010 0.028 > - a3=< -1.348 -0.035 9.774 > - reciprocal: b1=< 0.938 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.034 -0.002 0.638 > - lattice: a= 6.657 b= 11.010 c= 9.866 - alpha= 90.027 beta= 94.843 gamma= 91.085 - omega= 720.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63026034 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087503388E+03 -0.15285E-02 0.28622E+00 - - 10 steepest descent iterations performed - 20 -0.2087534102E+03 -0.22969E-04 0.11568E-03 - 30 -0.2087534613E+03 -0.48853E-06 0.11325E-05 - 40 -0.2087534625E+03 -0.98279E-08 0.46575E-07 - 50 -0.2087534625E+03 -0.61276E-09 0.46676E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087534625E+03 ( -0.99406E+01/ion) - total orbital energy: 0.2328052257E+02 ( 0.48501E+00/electron) - hartree energy : 0.4723190168E+02 ( 0.98400E+00/electron) - exc-corr energy : -0.5272758287E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2002632065E+03 ( -0.95363E+01/ion) - - kinetic (planewave) : 0.1488866609E+03 ( 0.31018E+01/electron) - V_local (planewave) : -0.1477492040E+03 ( -0.30781E+01/electron) - V_nl (planewave) : -0.4132031631E+01 ( -0.86084E-01/electron) - V_Coul (planewave) : 0.9446380336E+02 ( 0.19680E+01/electron) - V_xc. (planewave) : -0.6818870598E+02 ( -0.14206E+01/electron) - Virial Coefficient : -0.8436359413E+00 - - orbital energies: - 0.6298968E+00 ( 17.141eV) - 0.6088850E+00 ( 16.569eV) - 0.6034698E+00 ( 16.421eV) - 0.5800737E+00 ( 15.785eV) - 0.5722846E+00 ( 15.573eV) - 0.5526490E+00 ( 15.038eV) - 0.5337877E+00 ( 14.525eV) - 0.5070861E+00 ( 13.799eV) - 0.4966974E+00 ( 13.516eV) - 0.4950351E+00 ( 13.471eV) - 0.4825250E+00 ( 13.130eV) - 0.4770995E+00 ( 12.983eV) - 0.4682455E+00 ( 12.742eV) - 0.4563715E+00 ( 12.419eV) - 0.4439171E+00 ( 12.080eV) - 0.4263047E+00 ( 11.600eV) - 0.4252691E+00 ( 11.572eV) - 0.4058840E+00 ( 11.045eV) - 0.3811172E+00 ( 10.371eV) - 0.3690604E+00 ( 10.043eV) - 0.3613889E+00 ( 9.834eV) - 0.3402623E+00 ( 9.259eV) - 0.3319788E+00 ( 9.034eV) - 0.3292712E+00 ( 8.960eV) - 0.3082631E+00 ( 8.388eV) - 0.2953549E+00 ( 8.037eV) - 0.2947290E+00 ( 8.020eV) - 0.2868193E+00 ( 7.805eV) - 0.2645257E+00 ( 7.198eV) - 0.2382313E+00 ( 6.483eV) - 0.2117717E+00 ( 5.763eV) - 0.1931393E+00 ( 5.256eV) - 0.1829045E+00 ( 4.977eV) - 0.1694576E+00 ( 4.611eV) - 0.1659491E+00 ( 4.516eV) - 0.1176115E+00 ( 3.200eV) - -0.5681327E-01 ( -1.546eV) - -0.8243924E-01 ( -2.243eV) - -0.1135698E+00 ( -3.090eV) - -0.1436571E+00 ( -3.909eV) - -0.1515813E+00 ( -4.125eV) - -0.1690606E+00 ( -4.600eV) - -0.1698300E+00 ( -4.621eV) - -0.2348098E+00 ( -6.390eV) - -0.2374307E+00 ( -6.461eV) - -0.2811983E+00 ( -7.652eV) - -0.3193597E+00 ( -8.690eV) - -0.4073065E+00 ( -11.083eV) - - Total PSPW energy : -0.2087534625E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317497E+01 - main loop : 0.170514E+02 - epilogue : 0.403302E-01 - total : 0.202667E+02 - cputime/step: 0.146995E+00 ( 116 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.142849E+00 0.123145E-02 - dot products : 0.327438E+01 0.282274E-01 - geodesic : 0.293059E+01 0.252637E-01 - ffm_dgemm : 0.718284E+00 0.619210E-02 - fmf_dgemm : 0.236359E+01 0.203758E-01 - m_diagonalize : 0.535040E-01 0.461241E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.415311E+00 0.358027E-02 - local pseudopotentials : 0.636816E-03 0.548979E-05 - non-local pseudopotentials : 0.410933E+01 0.354253E-01 - hartree potentials : 0.147848E-01 0.127455E-03 - ion-ion interaction : 0.150182E+01 0.129467E-01 - structure factors : 0.123598E+00 0.106550E-02 - phase factors : 0.572205E-04 0.493280E-06 - masking and packing : 0.577272E+00 0.497648E-02 - queue fft : 0.547443E+01 0.471934E-01 - queue fft (serial) : 0.296762E+01 0.255829E-01 - queue fft (message passing): 0.207634E+01 0.178995E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:33 2011 <<< - Line search: - step= 1.00 grad=-3.9D-02 hess= 7.4D-02 energy= -208.753463 mode=bracket - new step= 0.26 predicted energy= -208.793420 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.047 9.805 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.898 - alpha= 90.145 beta= 94.989 gamma= 91.026 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62950946 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087823489E+03 -0.88831E-03 0.15560E+00 - 20 -0.2087840886E+03 -0.17025E-04 0.65007E-04 - 30 -0.2087841251E+03 -0.44517E-06 0.76598E-06 - 40 -0.2087841260E+03 -0.88480E-08 0.24443E-07 - 50 -0.2087841260E+03 -0.78664E-09 0.23783E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:19:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087841260E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2321449851E+02 ( 0.48364E+00/electron) - hartree energy : 0.4713692081E+02 ( 0.98202E+00/electron) - exc-corr energy : -0.5271667511E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2003204973E+03 ( -0.95391E+01/ion) - - kinetic (planewave) : 0.1488993954E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1475591113E+03 ( -0.30741E+01/electron) - V_nl (planewave) : -0.4224158421E+01 ( -0.88003E-01/electron) - V_Coul (planewave) : 0.9427384162E+02 ( 0.19640E+01/electron) - V_xc. (planewave) : -0.6817546872E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8440927282E+00 - - orbital energies: - 0.6392687E+00 ( 17.396eV) - 0.6085947E+00 ( 16.561eV) - 0.5996233E+00 ( 16.317eV) - 0.5774671E+00 ( 15.714eV) - 0.5736628E+00 ( 15.610eV) - 0.5462857E+00 ( 14.865eV) - 0.5349220E+00 ( 14.556eV) - 0.5076001E+00 ( 13.813eV) - 0.5012696E+00 ( 13.640eV) - 0.5012594E+00 ( 13.640eV) - 0.4786278E+00 ( 13.024eV) - 0.4751771E+00 ( 12.930eV) - 0.4670809E+00 ( 12.710eV) - 0.4526563E+00 ( 12.318eV) - 0.4352957E+00 ( 11.845eV) - 0.4273394E+00 ( 11.629eV) - 0.4247288E+00 ( 11.558eV) - 0.4041122E+00 ( 10.997eV) - 0.3824084E+00 ( 10.406eV) - 0.3660459E+00 ( 9.961eV) - 0.3656639E+00 ( 9.950eV) - 0.3452405E+00 ( 9.395eV) - 0.3287620E+00 ( 8.946eV) - 0.3246727E+00 ( 8.835eV) - 0.3122114E+00 ( 8.496eV) - 0.2963050E+00 ( 8.063eV) - 0.2901422E+00 ( 7.895eV) - 0.2798537E+00 ( 7.615eV) - 0.2641026E+00 ( 7.187eV) - 0.2317082E+00 ( 6.305eV) - 0.2058570E+00 ( 5.602eV) - 0.2030377E+00 ( 5.525eV) - 0.1822800E+00 ( 4.960eV) - 0.1706949E+00 ( 4.645eV) - 0.1635360E+00 ( 4.450eV) - 0.1136158E+00 ( 3.092eV) - -0.5185037E-01 ( -1.411eV) - -0.8327190E-01 ( -2.266eV) - -0.1156737E+00 ( -3.148eV) - -0.1411568E+00 ( -3.841eV) - -0.1574141E+00 ( -4.283eV) - -0.1698423E+00 ( -4.622eV) - -0.1708279E+00 ( -4.648eV) - -0.2340240E+00 ( -6.368eV) - -0.2393772E+00 ( -6.514eV) - -0.2840792E+00 ( -7.730eV) - -0.3195515E+00 ( -8.696eV) - -0.4067913E+00 ( -11.069eV) - - Total PSPW energy : -0.2087841260E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314885E+01 - main loop : 0.162797E+02 - epilogue : 0.358129E-01 - total : 0.194644E+02 - cputime/step: 0.156536E+00 ( 104 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.128234E+00 0.123302E-02 - dot products : 0.317539E+01 0.305326E-01 - geodesic : 0.336611E+01 0.323664E-01 - ffm_dgemm : 0.579504E+00 0.557216E-02 - fmf_dgemm : 0.235034E+01 0.225994E-01 - m_diagonalize : 0.541575E-01 0.520745E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.371709E+00 0.357412E-02 - local pseudopotentials : 0.566006E-03 0.544236E-05 - non-local pseudopotentials : 0.385767E+01 0.370930E-01 - hartree potentials : 0.149322E-01 0.143578E-03 - ion-ion interaction : 0.149559E+01 0.143806E-01 - structure factors : 0.118797E+00 0.114227E-02 - phase factors : 0.629425E-04 0.605216E-06 - masking and packing : 0.514884E+00 0.495081E-02 - queue fft : 0.487841E+01 0.469078E-01 - queue fft (serial) : 0.266134E+01 0.255898E-01 - queue fft (message passing): 0.184633E+01 0.177531E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:19:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:19:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.092 0.328 > - a2=< -0.042 11.002 0.017 > - a3=< -1.355 -0.051 9.813 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.906 - alpha= 90.177 beta= 95.029 gamma= 91.010 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62930491 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:19:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087858321E+03 -0.65817E-04 0.11357E-01 - 20 -0.2087859586E+03 -0.12260E-05 0.47807E-05 - 30 -0.2087859613E+03 -0.33422E-07 0.55278E-07 - 40 -0.2087859613E+03 -0.59850E-09 0.17899E-08 - 50 -0.2087859613E+03 -0.49215E-09 0.19426E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087859613E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2320159627E+02 ( 0.48337E+00/electron) - hartree energy : 0.4711632953E+02 ( 0.98159E+00/electron) - exc-corr energy : -0.5271333832E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003292471E+03 ( -0.95395E+01/ion) - - kinetic (planewave) : 0.1488994081E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1475156392E+03 ( -0.30732E+01/electron) - V_nl (planewave) : -0.4243474412E+01 ( -0.88406E-01/electron) - V_Coul (planewave) : 0.9423265905E+02 ( 0.19632E+01/electron) - V_xc. (planewave) : -0.6817135731E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441793922E+00 - - orbital energies: - 0.6418937E+00 ( 17.467eV) - 0.6084194E+00 ( 16.556eV) - 0.5986092E+00 ( 16.289eV) - 0.5764863E+00 ( 15.687eV) - 0.5737323E+00 ( 15.612eV) - 0.5448026E+00 ( 14.825eV) - 0.5354460E+00 ( 14.570eV) - 0.5084701E+00 ( 13.836eV) - 0.5030324E+00 ( 13.688eV) - 0.5030003E+00 ( 13.687eV) - 0.4780057E+00 ( 13.007eV) - 0.4747658E+00 ( 12.919eV) - 0.4671800E+00 ( 12.713eV) - 0.4514220E+00 ( 12.284eV) - 0.4335137E+00 ( 11.797eV) - 0.4275167E+00 ( 11.633eV) - 0.4238800E+00 ( 11.534eV) - 0.4037028E+00 ( 10.985eV) - 0.3825533E+00 ( 10.410eV) - 0.3671906E+00 ( 9.992eV) - 0.3644306E+00 ( 9.917eV) - 0.3467001E+00 ( 9.434eV) - 0.3287629E+00 ( 8.946eV) - 0.3229110E+00 ( 8.787eV) - 0.3130148E+00 ( 8.518eV) - 0.2968033E+00 ( 8.076eV) - 0.2907950E+00 ( 7.913eV) - 0.2764216E+00 ( 7.522eV) - 0.2638167E+00 ( 7.179eV) - 0.2299930E+00 ( 6.258eV) - 0.2056744E+00 ( 5.597eV) - 0.2041956E+00 ( 5.556eV) - 0.1819865E+00 ( 4.952eV) - 0.1708872E+00 ( 4.650eV) - 0.1632995E+00 ( 4.444eV) - 0.1133562E+00 ( 3.085eV) - -0.5052400E-01 ( -1.375eV) - -0.8359032E-01 ( -2.275eV) - -0.1161150E+00 ( -3.160eV) - -0.1403454E+00 ( -3.819eV) - -0.1592353E+00 ( -4.333eV) - -0.1698515E+00 ( -4.622eV) - -0.1708705E+00 ( -4.650eV) - -0.2332598E+00 ( -6.347eV) - -0.2408908E+00 ( -6.555eV) - -0.2850295E+00 ( -7.756eV) - -0.3195407E+00 ( -8.695eV) - -0.4066204E+00 ( -11.065eV) - - Total PSPW energy : -0.2087859613E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311470E+01 - main loop : 0.146544E+02 - epilogue : 0.369849E-01 - total : 0.178061E+02 - cputime/step: 0.152650E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.139277E+00 0.145080E-02 - dot products : 0.268651E+01 0.279845E-01 - geodesic : 0.270389E+01 0.281655E-01 - ffm_dgemm : 0.530015E+00 0.552099E-02 - fmf_dgemm : 0.209043E+01 0.217753E-01 - m_diagonalize : 0.483265E-01 0.503401E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344497E+00 0.358852E-02 - local pseudopotentials : 0.604153E-03 0.629326E-05 - non-local pseudopotentials : 0.340699E+01 0.354894E-01 - hartree potentials : 0.130925E-01 0.136380E-03 - ion-ion interaction : 0.150538E+01 0.156810E-01 - structure factors : 0.114402E+00 0.119168E-02 - phase factors : 0.598431E-04 0.623365E-06 - masking and packing : 0.511287E+00 0.532590E-02 - queue fft : 0.461551E+01 0.480782E-01 - queue fft (serial) : 0.248179E+01 0.258520E-01 - queue fft (message passing): 0.178445E+01 0.185880E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.091 0.325 > - a2=< -0.042 11.001 0.015 > - a3=< -1.356 -0.053 9.819 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.649 b= 11.001 c= 9.912 - alpha= 90.199 beta= 95.055 gamma= 91.000 - omega= 722.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62916812 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087855312E+03 -0.28726E-04 0.50661E-02 - 20 -0.2087855872E+03 -0.55828E-06 0.21003E-05 - 30 -0.2087855884E+03 -0.15821E-07 0.26489E-07 - 40 -0.2087855885E+03 -0.61775E-09 0.74147E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087855885E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2319391450E+02 ( 0.48321E+00/electron) - hartree energy : 0.4710203410E+02 ( 0.98129E+00/electron) - exc-corr energy : -0.5271062524E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2003348124E+03 ( -0.95398E+01/ion) - - kinetic (planewave) : 0.1488945400E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1474838817E+03 ( -0.30726E+01/electron) - V_nl (planewave) : -0.4252843152E+01 ( -0.88601E-01/electron) - V_Coul (planewave) : 0.9420406820E+02 ( 0.19626E+01/electron) - V_xc. (planewave) : -0.6816796882E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8442258897E+00 - - orbital energies: - 0.6436811E+00 ( 17.516eV) - 0.6084675E+00 ( 16.557eV) - 0.5979618E+00 ( 16.271eV) - 0.5757431E+00 ( 15.667eV) - 0.5736849E+00 ( 15.611eV) - 0.5438866E+00 ( 14.800eV) - 0.5357481E+00 ( 14.579eV) - 0.5094778E+00 ( 13.864eV) - 0.5044253E+00 ( 13.726eV) - 0.5039439E+00 ( 13.713eV) - 0.4776995E+00 ( 12.999eV) - 0.4743025E+00 ( 12.907eV) - 0.4674146E+00 ( 12.719eV) - 0.4506726E+00 ( 12.264eV) - 0.4324962E+00 ( 11.769eV) - 0.4276716E+00 ( 11.638eV) - 0.4232656E+00 ( 11.518eV) - 0.4033589E+00 ( 10.976eV) - 0.3826233E+00 ( 10.412eV) - 0.3678749E+00 ( 10.010eV) - 0.3635311E+00 ( 9.892eV) - 0.3475487E+00 ( 9.457eV) - 0.3287220E+00 ( 8.945eV) - 0.3217927E+00 ( 8.756eV) - 0.3134510E+00 ( 8.530eV) - 0.2970177E+00 ( 8.082eV) - 0.2911668E+00 ( 7.923eV) - 0.2744451E+00 ( 7.468eV) - 0.2635132E+00 ( 7.171eV) - 0.2288956E+00 ( 6.229eV) - 0.2074079E+00 ( 5.644eV) - 0.2030401E+00 ( 5.525eV) - 0.1817380E+00 ( 4.945eV) - 0.1709993E+00 ( 4.653eV) - 0.1632084E+00 ( 4.441eV) - 0.1134875E+00 ( 3.088eV) - -0.4973853E-01 ( -1.353eV) - -0.8388325E-01 ( -2.283eV) - -0.1164415E+00 ( -3.169eV) - -0.1398244E+00 ( -3.805eV) - -0.1604223E+00 ( -4.365eV) - -0.1698409E+00 ( -4.622eV) - -0.1708382E+00 ( -4.649eV) - -0.2328053E+00 ( -6.335eV) - -0.2419451E+00 ( -6.584eV) - -0.2856817E+00 ( -7.774eV) - -0.3194865E+00 ( -8.694eV) - -0.4064997E+00 ( -11.062eV) - - Total PSPW energy : -0.2087855885E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311716E+01 - main loop : 0.133495E+02 - epilogue : 0.362551E-01 - total : 0.165029E+02 - cputime/step: 0.153443E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.107480E+00 0.123540E-02 - dot products : 0.254425E+01 0.292442E-01 - geodesic : 0.260901E+01 0.299886E-01 - ffm_dgemm : 0.483364E+00 0.555591E-02 - fmf_dgemm : 0.194598E+01 0.223676E-01 - m_diagonalize : 0.445790E-01 0.512403E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.310916E+00 0.357375E-02 - local pseudopotentials : 0.735998E-03 0.845975E-05 - non-local pseudopotentials : 0.321338E+01 0.369354E-01 - hartree potentials : 0.122192E-01 0.140450E-03 - ion-ion interaction : 0.119971E+01 0.137898E-01 - structure factors : 0.981641E-01 0.112832E-02 - phase factors : 0.638962E-04 0.734439E-06 - masking and packing : 0.435976E+00 0.501122E-02 - queue fft : 0.409325E+01 0.470489E-01 - queue fft (serial) : 0.222869E+01 0.256171E-01 - queue fft (message passing): 0.155181E+01 0.178368E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996104844787 48.00000000000000 3.8951552127741706E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.092 0.328 > - a2=< -0.042 11.002 0.017 > - a3=< -1.355 -0.051 9.813 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.906 - alpha= 90.177 beta= 95.029 gamma= 91.010 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62930491 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087860998E+03 -0.25420E-04 0.49051E-02 - 20 -0.2087861499E+03 -0.50225E-06 0.19213E-05 - 30 -0.2087861510E+03 -0.13402E-07 0.22552E-07 - 40 -0.2087861510E+03 -0.87697E-09 0.62418E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087861510E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2320087437E+02 ( 0.48335E+00/electron) - hartree energy : 0.4711602222E+02 ( 0.98158E+00/electron) - exc-corr energy : -0.5271323972E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003289796E+03 ( -0.95395E+01/ion) - - kinetic (planewave) : 0.1488991671E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1475151612E+03 ( -0.30732E+01/electron) - V_nl (planewave) : -0.4243959788E+01 ( -0.88416E-01/electron) - V_Coul (planewave) : 0.9423204445E+02 ( 0.19632E+01/electron) - V_xc. (planewave) : -0.6817121618E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441839883E+00 - - orbital energies: - 0.6418555E+00 ( 17.466eV) - 0.6084050E+00 ( 16.556eV) - 0.5986369E+00 ( 16.290eV) - 0.5764796E+00 ( 15.687eV) - 0.5737677E+00 ( 15.613eV) - 0.5448851E+00 ( 14.827eV) - 0.5354560E+00 ( 14.571eV) - 0.5085379E+00 ( 13.838eV) - 0.5030625E+00 ( 13.689eV) - 0.5029089E+00 ( 13.685eV) - 0.4778709E+00 ( 13.004eV) - 0.4747467E+00 ( 12.919eV) - 0.4671329E+00 ( 12.711eV) - 0.4513970E+00 ( 12.283eV) - 0.4335263E+00 ( 11.797eV) - 0.4275240E+00 ( 11.634eV) - 0.4238504E+00 ( 11.534eV) - 0.4036829E+00 ( 10.985eV) - 0.3825122E+00 ( 10.409eV) - 0.3672415E+00 ( 9.993eV) - 0.3645118E+00 ( 9.919eV) - 0.3466179E+00 ( 9.432eV) - 0.3287601E+00 ( 8.946eV) - 0.3227824E+00 ( 8.783eV) - 0.3130384E+00 ( 8.518eV) - 0.2967705E+00 ( 8.076eV) - 0.2908188E+00 ( 7.914eV) - 0.2765019E+00 ( 7.524eV) - 0.2637629E+00 ( 7.177eV) - 0.2299923E+00 ( 6.258eV) - 0.2056733E+00 ( 5.597eV) - 0.2042155E+00 ( 5.557eV) - 0.1819724E+00 ( 4.952eV) - 0.1707931E+00 ( 4.648eV) - 0.1632417E+00 ( 4.442eV) - 0.1133272E+00 ( 3.084eV) - -0.5049449E-01 ( -1.374eV) - -0.8345611E-01 ( -2.271eV) - -0.1160547E+00 ( -3.158eV) - -0.1403606E+00 ( -3.819eV) - -0.1591913E+00 ( -4.332eV) - -0.1699057E+00 ( -4.623eV) - -0.1709492E+00 ( -4.652eV) - -0.2332730E+00 ( -6.348eV) - -0.2409990E+00 ( -6.558eV) - -0.2850062E+00 ( -7.755eV) - -0.3194785E+00 ( -8.694eV) - -0.4066542E+00 ( -11.066eV) - - Total PSPW energy : -0.2087861510E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311405E+01 - main loop : 0.126043E+02 - epilogue : 0.367270E-01 - total : 0.157551E+02 - cputime/step: 0.151859E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103182E+00 0.124315E-02 - dot products : 0.237167E+01 0.285743E-01 - geodesic : 0.233422E+01 0.281231E-01 - ffm_dgemm : 0.470495E+00 0.566861E-02 - fmf_dgemm : 0.184677E+01 0.222502E-01 - m_diagonalize : 0.427325E-01 0.514849E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296593E+00 0.357341E-02 - local pseudopotentials : 0.553846E-03 0.667285E-05 - non-local pseudopotentials : 0.302327E+01 0.364249E-01 - hartree potentials : 0.119946E-01 0.144513E-03 - ion-ion interaction : 0.119823E+01 0.144365E-01 - structure factors : 0.966117E-01 0.116400E-02 - phase factors : 0.557899E-04 0.672168E-06 - masking and packing : 0.417699E+00 0.503252E-02 - queue fft : 0.392191E+01 0.472519E-01 - queue fft (serial) : 0.213137E+01 0.256791E-01 - queue fft (message passing): 0.148542E+01 0.178967E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:42 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.092 0.328 > - a2=< -0.042 11.002 0.017 > - a3=< -1.355 -0.051 9.813 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.906 - alpha= 90.177 beta= 95.029 gamma= 91.010 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62930491 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087865057E+03 -0.41946E-06 0.82278E-04 - 20 -0.2087865066E+03 -0.10219E-07 0.31004E-07 - 30 -0.2087865066E+03 -0.79412E-09 0.51932E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:20:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087865066E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2319936745E+02 ( 0.48332E+00/electron) - hartree energy : 0.4711540981E+02 ( 0.98157E+00/electron) - exc-corr energy : -0.5271303712E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003283534E+03 ( -0.95394E+01/ion) - - kinetic (planewave) : 0.1488986503E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1475143050E+03 ( -0.30732E+01/electron) - V_nl (planewave) : -0.4244871245E+01 ( -0.88435E-01/electron) - V_Coul (planewave) : 0.9423081962E+02 ( 0.19631E+01/electron) - V_xc. (planewave) : -0.6817092628E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441935679E+00 - - orbital energies: - 0.6417784E+00 ( 17.464eV) - 0.6083762E+00 ( 16.555eV) - 0.5986932E+00 ( 16.291eV) - 0.5764655E+00 ( 15.687eV) - 0.5738370E+00 ( 15.615eV) - 0.5450492E+00 ( 14.832eV) - 0.5354760E+00 ( 14.571eV) - 0.5086774E+00 ( 13.842eV) - 0.5031227E+00 ( 13.691eV) - 0.5027213E+00 ( 13.680eV) - 0.4776012E+00 ( 12.996eV) - 0.4747079E+00 ( 12.918eV) - 0.4670381E+00 ( 12.709eV) - 0.4513465E+00 ( 12.282eV) - 0.4335522E+00 ( 11.798eV) - 0.4275388E+00 ( 11.634eV) - 0.4237907E+00 ( 11.532eV) - 0.4036415E+00 ( 10.984eV) - 0.3824290E+00 ( 10.407eV) - 0.3673427E+00 ( 9.996eV) - 0.3646747E+00 ( 9.923eV) - 0.3464517E+00 ( 9.428eV) - 0.3287543E+00 ( 8.946eV) - 0.3225246E+00 ( 8.776eV) - 0.3130862E+00 ( 8.520eV) - 0.2967041E+00 ( 8.074eV) - 0.2908672E+00 ( 7.915eV) - 0.2766599E+00 ( 7.528eV) - 0.2636545E+00 ( 7.174eV) - 0.2299913E+00 ( 6.258eV) - 0.2056702E+00 ( 5.597eV) - 0.2042571E+00 ( 5.558eV) - 0.1819451E+00 ( 4.951eV) - 0.1706018E+00 ( 4.642eV) - 0.1631228E+00 ( 4.439eV) - 0.1132676E+00 ( 3.082eV) - -0.5043624E-01 ( -1.372eV) - -0.8318874E-01 ( -2.264eV) - -0.1159351E+00 ( -3.155eV) - -0.1403905E+00 ( -3.820eV) - -0.1591034E+00 ( -4.329eV) - -0.1700168E+00 ( -4.626eV) - -0.1711065E+00 ( -4.656eV) - -0.2333004E+00 ( -6.348eV) - -0.2412176E+00 ( -6.564eV) - -0.2849594E+00 ( -7.754eV) - -0.3193562E+00 ( -8.690eV) - -0.4067238E+00 ( -11.068eV) - - Total PSPW energy : -0.2087865066E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222704E+00 - main loop : 0.949172E+01 - epilogue : 0.404682E-01 - total : 0.975489E+01 - cputime/step: 0.153092E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.771141E-01 0.124378E-02 - dot products : 0.180053E+01 0.290408E-01 - geodesic : 0.178817E+01 0.288414E-01 - ffm_dgemm : 0.339853E+00 0.548150E-02 - fmf_dgemm : 0.134860E+01 0.217517E-01 - m_diagonalize : 0.320604E-01 0.517103E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.221659E+00 0.357514E-02 - local pseudopotentials : 0.581980E-03 0.938677E-05 - non-local pseudopotentials : 0.226056E+01 0.364607E-01 - hartree potentials : 0.897002E-02 0.144678E-03 - ion-ion interaction : 0.901192E+00 0.145354E-01 - structure factors : 0.724607E-01 0.116872E-02 - phase factors : 0.591278E-04 0.953674E-06 - masking and packing : 0.314203E+00 0.506779E-02 - queue fft : 0.292635E+01 0.471992E-01 - queue fft (serial) : 0.159063E+01 0.256553E-01 - queue fft (message passing): 0.110689E+01 0.178531E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:20:52 2011 <<< -warning: line search wanted E= -208.793420 found E= -208.784126 Giving up search, set alpha= 0.03 - - -------- - Step 69 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 0.98383851 5.31871583 3.00415014 - 2 Si 14.0000 4.26003772 5.53927336 7.15404306 - 3 Si 14.0000 1.17569284 9.67559337 4.28838255 - 4 Si 14.0000 4.06818339 1.18239582 5.86981064 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91297469 7.82134454 8.85901571 - 7 Mg 12.0000 4.33090154 3.03664465 1.29917749 - 8 O 8.0000 0.59417661 8.23637184 1.75318261 - 9 O 8.0000 4.64969962 2.62161734 8.40501059 - 10 O 8.0000 3.53706670 6.74554034 3.94741451 - 11 O 8.0000 1.70680953 4.11244884 6.21077869 - 12 O 8.0000 1.59797498 4.53912175 0.23933566 - 13 O 8.0000 3.64590125 6.31886744 9.91885753 - 14 O 8.0000 1.76753916 1.34506109 2.57781338 - 15 O 8.0000 3.47633707 9.51292809 7.58037982 - 16 O 8.0000 4.72303477 10.46440465 3.49180412 - 17 O 8.0000 0.52084146 0.39358453 6.66638908 - 18 O 8.0000 -0.04155357 7.28864370 5.78405159 - 19 O 8.0000 5.28542980 3.56934548 4.37414160 - 20 H 1.0000 4.60408459 8.02425481 3.20295146 - 21 H 1.0000 0.63979164 2.83373438 6.95524174 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.355 -0.051 9.814 > - a= 6.650 b= 11.001 c= 9.908 - alpha= 90.183 beta= 95.035 gamma= 91.008 - omega= 721.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:20:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.016 > - a3=< -1.355 -0.051 9.814 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.001 c= 9.908 - alpha= 90.183 beta= 95.035 gamma= 91.008 - omega= 721.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62927074 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:20:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087846794E+03 -0.19662E-05 0.36592E-03 - 20 -0.2087846833E+03 -0.40380E-07 0.15279E-06 - 30 -0.2087846834E+03 -0.95127E-09 0.19975E-08 - 40 -0.2087846834E+03 -0.62649E-09 0.43570E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087846834E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2319975699E+02 ( 0.48333E+00/electron) - hartree energy : 0.4711157718E+02 ( 0.98149E+00/electron) - exc-corr energy : -0.5271243737E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2003306387E+03 ( -0.95396E+01/ion) - - kinetic (planewave) : 0.1488950344E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1475042825E+03 ( -0.30730E+01/electron) - V_nl (planewave) : -0.4243936318E+01 ( -0.88415E-01/electron) - V_Coul (planewave) : 0.9422315435E+02 ( 0.19630E+01/electron) - V_xc. (planewave) : -0.6817021291E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441871679E+00 - - orbital energies: - 0.6423147E+00 ( 17.478eV) - 0.6084127E+00 ( 16.556eV) - 0.5984259E+00 ( 16.284eV) - 0.5762963E+00 ( 15.682eV) - 0.5737346E+00 ( 15.612eV) - 0.5445588E+00 ( 14.818eV) - 0.5355197E+00 ( 14.572eV) - 0.5086806E+00 ( 13.842eV) - 0.5033921E+00 ( 13.698eV) - 0.5032622E+00 ( 13.695eV) - 0.4779269E+00 ( 13.005eV) - 0.4747026E+00 ( 12.917eV) - 0.4672257E+00 ( 12.714eV) - 0.4512409E+00 ( 12.279eV) - 0.4332661E+00 ( 11.790eV) - 0.4275830E+00 ( 11.635eV) - 0.4237403E+00 ( 11.531eV) - 0.4036456E+00 ( 10.984eV) - 0.3825908E+00 ( 10.411eV) - 0.3673698E+00 ( 9.997eV) - 0.3642191E+00 ( 9.911eV) - 0.3469444E+00 ( 9.441eV) - 0.3287598E+00 ( 8.946eV) - 0.3226152E+00 ( 8.779eV) - 0.3131455E+00 ( 8.521eV) - 0.2968752E+00 ( 8.078eV) - 0.2909022E+00 ( 7.916eV) - 0.2758968E+00 ( 7.508eV) - 0.2637828E+00 ( 7.178eV) - 0.2297152E+00 ( 6.251eV) - 0.2061050E+00 ( 5.608eV) - 0.2039079E+00 ( 5.549eV) - 0.1819410E+00 ( 4.951eV) - 0.1709124E+00 ( 4.651eV) - 0.1632608E+00 ( 4.443eV) - 0.1133624E+00 ( 3.085eV) - -0.5032167E-01 ( -1.369eV) - -0.8365261E-01 ( -2.276eV) - -0.1161921E+00 ( -3.162eV) - -0.1402297E+00 ( -3.816eV) - -0.1595531E+00 ( -4.342eV) - -0.1698638E+00 ( -4.622eV) - -0.1708847E+00 ( -4.650eV) - -0.2331544E+00 ( -6.345eV) - -0.2411548E+00 ( -6.562eV) - -0.2851983E+00 ( -7.761eV) - -0.3195490E+00 ( -8.695eV) - -0.4066024E+00 ( -11.064eV) - - Total PSPW energy : -0.2087846834E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00520 -0.01280 0.02197 ) - 2 Si ( -0.00520 0.01280 -0.02197 ) - 3 Si ( 0.00430 -0.00139 0.00616 ) - 4 Si ( -0.00430 0.00139 -0.00616 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00176 -0.01081 0.00102 ) - 7 Mg ( -0.00176 0.01081 -0.00102 ) - 8 O ( 0.03030 0.04187 0.00110 ) - 9 O ( -0.03030 -0.04187 -0.00110 ) - 10 O ( -0.01652 0.02658 0.02468 ) - 11 O ( 0.01652 -0.02658 -0.02468 ) - 12 O ( -0.00335 0.00677 0.03581 ) - 13 O ( 0.00335 -0.00677 -0.03581 ) - 14 O ( -0.00042 0.00013 0.01550 ) - 15 O ( 0.00042 -0.00013 -0.01550 ) - 16 O ( 0.00712 0.02301 0.01428 ) - 17 O ( -0.00712 -0.02301 -0.01428 ) - 18 O ( 0.01677 0.00463 0.01088 ) - 19 O ( -0.01677 -0.00463 -0.01088 ) - 20 H ( 0.00688 -0.00796 -0.02458 ) - 21 H ( -0.00688 0.00796 0.02458 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.131260E+00 - |F|/nion = 0.625048E-02 - max|Fatom|= 0.516952E-01 ( 2.658eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01842 0.03470 -0.03568 ) - ( 0.04403 -0.01366 -0.06811 ) - ( -0.03560 -0.05935 0.08980 ) - =================================================== - |S| = 0.14978E+00 - pressure = 0.192E-01 au - = 0.566E+01 Mbar - = 0.566E+03 GPa - = 0.559E+07 atm - - - dE/da = -0.02076 - dE/db = -0.01388 - dE/dc = 0.09419 - dE/dalpha = 0.67327 - dE/dbeta = 0.23094 - dE/dgamma = -0.28942 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317763E+01 - main loop : 0.156254E+02 - epilogue : 0.406480E-01 - total : 0.188436E+02 - cputime/step: 0.223220E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.113903E+00 0.162719E-02 - dot products : 0.225345E+01 0.321922E-01 - geodesic : 0.203605E+01 0.290865E-01 - ffm_dgemm : 0.390294E+00 0.557563E-02 - fmf_dgemm : 0.154218E+01 0.220311E-01 - m_diagonalize : 0.365121E-01 0.521602E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250237E+00 0.357481E-02 - local pseudopotentials : 0.485015E-02 0.692878E-04 - non-local pseudopotentials : 0.291604E+01 0.416577E-01 - hartree potentials : 0.100493E-01 0.143562E-03 - ion-ion interaction : 0.215543E+01 0.307918E-01 - structure factors : 0.106129E+00 0.151613E-02 - phase factors : 0.491142E-04 0.701632E-06 - masking and packing : 0.372164E+00 0.531663E-02 - queue fft : 0.331009E+01 0.472870E-01 - queue fft (serial) : 0.179724E+01 0.256748E-01 - queue fft (message passing): 0.125726E+01 0.179609E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:11 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 69 -208.78468338 3.6D-03 0.45936 0.15331 0.00034 0.00139 5430.9 - ok ok - - Taking step in negative mode 1 eval=-1.7D+00 grad= 6.2D-02 step=-3.5D-02 - Restricting large step in mode 2 eval= 1.9D-01 step=-2.4D+00 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.26 - Restricting overall step due to uphill motion. alpha= 0.13 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.092 0.328 > - a2=< -0.042 11.002 0.017 > - a3=< -1.355 -0.051 9.812 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.905 - alpha= 90.174 beta= 95.029 gamma= 91.012 - omega= 721.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62932355 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087968611E+03 -0.45993E-03 0.88250E-01 - 20 -0.2087977776E+03 -0.92469E-05 0.35494E-04 - 30 -0.2087977978E+03 -0.24255E-06 0.40612E-06 - 40 -0.2087977983E+03 -0.47214E-08 0.13436E-07 - 50 -0.2087977983E+03 -0.86256E-09 0.83541E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087977983E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2320292556E+02 ( 0.48339E+00/electron) - hartree energy : 0.4724489455E+02 ( 0.98427E+00/electron) - exc-corr energy : -0.5271443707E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2002138656E+03 ( -0.95340E+01/ion) - - kinetic (planewave) : 0.1489033851E+03 ( 0.31022E+01/electron) - V_local (planewave) : -0.1478024886E+03 ( -0.30792E+01/electron) - V_nl (planewave) : -0.4215286614E+01 ( -0.87818E-01/electron) - V_Coul (planewave) : 0.9448978911E+02 ( 0.19685E+01/electron) - V_xc. (planewave) : -0.6817247339E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441746267E+00 - - orbital energies: - 0.6351505E+00 ( 17.283eV) - 0.6082400E+00 ( 16.551eV) - 0.6009138E+00 ( 16.352eV) - 0.5786303E+00 ( 15.745eV) - 0.5728556E+00 ( 15.588eV) - 0.5486149E+00 ( 14.929eV) - 0.5343109E+00 ( 14.539eV) - 0.5064026E+00 ( 13.780eV) - 0.4978482E+00 ( 13.547eV) - 0.4972867E+00 ( 13.532eV) - 0.4793499E+00 ( 13.044eV) - 0.4753848E+00 ( 12.936eV) - 0.4666024E+00 ( 12.697eV) - 0.4537585E+00 ( 12.347eV) - 0.4370193E+00 ( 11.892eV) - 0.4258796E+00 ( 11.589eV) - 0.4250113E+00 ( 11.565eV) - 0.4041549E+00 ( 10.998eV) - 0.3808955E+00 ( 10.365eV) - 0.3668476E+00 ( 9.983eV) - 0.3637957E+00 ( 9.899eV) - 0.3425204E+00 ( 9.321eV) - 0.3284893E+00 ( 8.939eV) - 0.3276569E+00 ( 8.916eV) - 0.3100840E+00 ( 8.438eV) - 0.2951702E+00 ( 8.032eV) - 0.2900737E+00 ( 7.893eV) - 0.2841939E+00 ( 7.733eV) - 0.2643688E+00 ( 7.194eV) - 0.2342585E+00 ( 6.375eV) - 0.2086316E+00 ( 5.677eV) - 0.1983443E+00 ( 5.397eV) - 0.1821437E+00 ( 4.956eV) - 0.1700529E+00 ( 4.627eV) - 0.1639421E+00 ( 4.461eV) - 0.1146172E+00 ( 3.119eV) - -0.5371512E-01 ( -1.462eV) - -0.8339797E-01 ( -2.269eV) - -0.1148732E+00 ( -3.126eV) - -0.1418484E+00 ( -3.860eV) - -0.1547673E+00 ( -4.211eV) - -0.1698647E+00 ( -4.622eV) - -0.1706510E+00 ( -4.644eV) - -0.2356376E+00 ( -6.412eV) - -0.2376272E+00 ( -6.466eV) - -0.2829818E+00 ( -7.700eV) - -0.3195302E+00 ( -8.695eV) - -0.4071430E+00 ( -11.079eV) - - Total PSPW energy : -0.2087977983E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317364E+01 - main loop : 0.156323E+02 - epilogue : 0.404818E-01 - total : 0.188464E+02 - cputime/step: 0.154775E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124718E+00 0.123484E-02 - dot products : 0.304149E+01 0.301138E-01 - geodesic : 0.308036E+01 0.304986E-01 - ffm_dgemm : 0.547431E+00 0.542011E-02 - fmf_dgemm : 0.219388E+01 0.217216E-01 - m_diagonalize : 0.503216E-01 0.498233E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.360777E+00 0.357205E-02 - local pseudopotentials : 0.823021E-03 0.814872E-05 - non-local pseudopotentials : 0.372928E+01 0.369236E-01 - hartree potentials : 0.146239E-01 0.144791E-03 - ion-ion interaction : 0.150520E+01 0.149030E-01 - structure factors : 0.120785E+00 0.119589E-02 - phase factors : 0.491142E-04 0.486279E-06 - masking and packing : 0.499860E+00 0.494911E-02 - queue fft : 0.474679E+01 0.469979E-01 - queue fft (serial) : 0.258648E+01 0.256088E-01 - queue fft (message passing): 0.178998E+01 0.177226E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:30 2011 <<< - Line search: - step= 0.13 grad=-1.4D-01 hess= 3.1D-01 energy= -208.797798 mode=downhill - new step= 0.23 predicted energy= -208.800815 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.329 > - a2=< -0.043 11.002 0.017 > - a3=< -1.355 -0.050 9.810 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.904 - alpha= 90.168 beta= 95.023 gamma= 91.015 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62936375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087982116E+03 -0.27252E-03 0.51439E-01 - 20 -0.2087987546E+03 -0.55114E-05 0.20562E-04 - 30 -0.2087987665E+03 -0.13772E-06 0.23834E-06 - 40 -0.2087987667E+03 -0.25839E-08 0.85363E-08 - 50 -0.2087987667E+03 -0.81903E-09 0.39222E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087987667E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321322359E+02 ( 0.48361E+00/electron) - hartree energy : 0.4736293992E+02 ( 0.98673E+00/electron) - exc-corr energy : -0.5271601554E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2001072897E+03 ( -0.95289E+01/ion) - - kinetic (planewave) : 0.1489124596E+03 ( 0.31023E+01/electron) - V_local (planewave) : -0.1480645160E+03 ( -0.30847E+01/electron) - V_nl (planewave) : -0.4186345075E+01 ( -0.87216E-01/electron) - V_Coul (planewave) : 0.9472587983E+02 ( 0.19735E+01/electron) - V_xc. (planewave) : -0.6817425479E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441149676E+00 - - orbital energies: - 0.6299078E+00 ( 17.141eV) - 0.6081852E+00 ( 16.550eV) - 0.6027085E+00 ( 16.401eV) - 0.5798279E+00 ( 15.778eV) - 0.5715830E+00 ( 15.554eV) - 0.5521808E+00 ( 15.026eV) - 0.5336899E+00 ( 14.523eV) - 0.5060892E+00 ( 13.771eV) - 0.4952963E+00 ( 13.478eV) - 0.4924586E+00 ( 13.401eV) - 0.4809901E+00 ( 13.089eV) - 0.4760191E+00 ( 12.953eV) - 0.4674995E+00 ( 12.721eV) - 0.4549399E+00 ( 12.380eV) - 0.4406052E+00 ( 11.990eV) - 0.4252372E+00 ( 11.571eV) - 0.4243450E+00 ( 11.547eV) - 0.4044374E+00 ( 11.005eV) - 0.3791294E+00 ( 10.317eV) - 0.3679959E+00 ( 10.014eV) - 0.3608094E+00 ( 9.818eV) - 0.3393731E+00 ( 9.235eV) - 0.3317208E+00 ( 9.027eV) - 0.3283240E+00 ( 8.934eV) - 0.3071389E+00 ( 8.358eV) - 0.2949490E+00 ( 8.026eV) - 0.2936691E+00 ( 7.991eV) - 0.2861453E+00 ( 7.786eV) - 0.2646229E+00 ( 7.201eV) - 0.2377445E+00 ( 6.469eV) - 0.2121263E+00 ( 5.772eV) - 0.1927254E+00 ( 5.244eV) - 0.1816398E+00 ( 4.943eV) - 0.1691263E+00 ( 4.602eV) - 0.1650337E+00 ( 4.491eV) - 0.1175490E+00 ( 3.199eV) - -0.5634289E-01 ( -1.533eV) - -0.8329295E-01 ( -2.267eV) - -0.1135015E+00 ( -3.089eV) - -0.1428115E+00 ( -3.886eV) - -0.1519014E+00 ( -4.133eV) - -0.1694796E+00 ( -4.612eV) - -0.1700026E+00 ( -4.626eV) - -0.2354437E+00 ( -6.407eV) - -0.2379040E+00 ( -6.474eV) - -0.2816960E+00 ( -7.665eV) - -0.3194012E+00 ( -8.691eV) - -0.4074340E+00 ( -11.087eV) - - Total PSPW energy : -0.2087987667E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310724E+01 - main loop : 0.150759E+02 - epilogue : 0.405359E-01 - total : 0.182236E+02 - cputime/step: 0.153835E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.123789E+00 0.126316E-02 - dot products : 0.282346E+01 0.288109E-01 - geodesic : 0.290632E+01 0.296563E-01 - ffm_dgemm : 0.554487E+00 0.565803E-02 - fmf_dgemm : 0.217652E+01 0.222094E-01 - m_diagonalize : 0.501199E-01 0.511427E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.351209E+00 0.358377E-02 - local pseudopotentials : 0.715971E-03 0.730583E-05 - non-local pseudopotentials : 0.349518E+01 0.356651E-01 - hartree potentials : 0.137298E-01 0.140100E-03 - ion-ion interaction : 0.150189E+01 0.153254E-01 - structure factors : 0.116700E+00 0.119081E-02 - phase factors : 0.569820E-04 0.581449E-06 - masking and packing : 0.517962E+00 0.528532E-02 - queue fft : 0.469755E+01 0.479342E-01 - queue fft (serial) : 0.253236E+01 0.258404E-01 - queue fft (message passing): 0.180761E+01 0.184450E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:48 2011 <<< - - -------- - Step 70 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00855123 5.31199507 3.08599504 - 2 Si 14.0000 4.23601631 5.54749002 7.07061357 - 3 Si 14.0000 1.21237689 9.71202443 4.25017835 - 4 Si 14.0000 4.03219064 1.14746066 5.90643026 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90774787 7.73311387 8.86057700 - 7 Mg 12.0000 4.33681966 3.12637122 1.29603162 - 8 O 8.0000 0.56899018 8.22758957 1.76450483 - 9 O 8.0000 4.67557735 2.63189551 8.39210378 - 10 O 8.0000 3.52625666 6.77941012 4.01234308 - 11 O 8.0000 1.71831087 4.08007496 6.14426553 - 12 O 8.0000 1.55084942 4.55467880 0.30357679 - 13 O 8.0000 3.69371811 6.30480629 9.85303183 - 14 O 8.0000 1.87040632 1.33301316 2.55489326 - 15 O 8.0000 3.37416121 9.52647193 7.60171535 - 16 O 8.0000 4.84791113 10.44268163 3.50327696 - 17 O 8.0000 0.39665640 0.41680345 6.65333165 - 18 O 8.0000 -0.05968616 7.29938376 5.79221307 - 19 O 8.0000 5.30425369 3.56010133 4.36439554 - 20 H 1.0000 4.76369240 7.83687034 2.94764308 - 21 H 1.0000 0.48087514 3.02261475 7.20896553 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.093 0.329 > - a2=< -0.043 11.002 0.017 > - a3=< -1.355 -0.050 9.810 > - a= 6.651 b= 11.002 c= 9.904 - alpha= 90.168 beta= 95.023 gamma= 91.015 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:48 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.329 > - a2=< -0.043 11.002 0.017 > - a3=< -1.355 -0.050 9.810 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.904 - alpha= 90.168 beta= 95.023 gamma= 91.015 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62936375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087987667E+03 -0.33575E-09 0.36166E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:21:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087987667E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321322288E+02 ( 0.48361E+00/electron) - hartree energy : 0.4736293918E+02 ( 0.98673E+00/electron) - exc-corr energy : -0.5271601548E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2001072897E+03 ( -0.95289E+01/ion) - - kinetic (planewave) : 0.1489124594E+03 ( 0.31023E+01/electron) - V_local (planewave) : -0.1480645154E+03 ( -0.30847E+01/electron) - V_nl (planewave) : -0.4186344786E+01 ( -0.87216E-01/electron) - V_Coul (planewave) : 0.9472587837E+02 ( 0.19735E+01/electron) - V_xc. (planewave) : -0.6817425472E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441149722E+00 - - orbital energies: - 0.6299078E+00 ( 17.141eV) - 0.6081852E+00 ( 16.550eV) - 0.6027085E+00 ( 16.401eV) - 0.5798279E+00 ( 15.778eV) - 0.5715830E+00 ( 15.554eV) - 0.5521808E+00 ( 15.026eV) - 0.5336899E+00 ( 14.523eV) - 0.5060892E+00 ( 13.771eV) - 0.4952963E+00 ( 13.478eV) - 0.4924586E+00 ( 13.401eV) - 0.4809901E+00 ( 13.089eV) - 0.4760191E+00 ( 12.953eV) - 0.4674995E+00 ( 12.721eV) - 0.4549398E+00 ( 12.380eV) - 0.4406052E+00 ( 11.990eV) - 0.4252372E+00 ( 11.571eV) - 0.4243450E+00 ( 11.547eV) - 0.4044374E+00 ( 11.005eV) - 0.3791294E+00 ( 10.317eV) - 0.3679959E+00 ( 10.014eV) - 0.3608093E+00 ( 9.818eV) - 0.3393731E+00 ( 9.235eV) - 0.3317208E+00 ( 9.027eV) - 0.3283240E+00 ( 8.934eV) - 0.3071389E+00 ( 8.358eV) - 0.2949490E+00 ( 8.026eV) - 0.2936691E+00 ( 7.991eV) - 0.2861453E+00 ( 7.786eV) - 0.2646229E+00 ( 7.201eV) - 0.2377445E+00 ( 6.469eV) - 0.2121263E+00 ( 5.772eV) - 0.1927254E+00 ( 5.244eV) - 0.1816398E+00 ( 4.943eV) - 0.1691263E+00 ( 4.602eV) - 0.1650337E+00 ( 4.491eV) - 0.1175490E+00 ( 3.199eV) - -0.5634290E-01 ( -1.533eV) - -0.8329295E-01 ( -2.267eV) - -0.1135015E+00 ( -3.089eV) - -0.1428115E+00 ( -3.886eV) - -0.1519014E+00 ( -4.133eV) - -0.1694796E+00 ( -4.612eV) - -0.1700026E+00 ( -4.626eV) - -0.2354437E+00 ( -6.407eV) - -0.2379040E+00 ( -6.474eV) - -0.2816960E+00 ( -7.665eV) - -0.3194012E+00 ( -8.691eV) - -0.4074340E+00 ( -11.087eV) - - Total PSPW energy : -0.2087987667E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00604 -0.01627 0.02427 ) - 2 Si ( -0.00604 0.01627 -0.02427 ) - 3 Si ( -0.00368 -0.01085 0.03187 ) - 4 Si ( 0.00368 0.01085 -0.03187 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00997 0.00049 0.00994 ) - 7 Mg ( 0.00997 -0.00049 -0.00994 ) - 8 O ( 0.04576 0.03955 -0.01312 ) - 9 O ( -0.04576 -0.03955 0.01312 ) - 10 O ( -0.00899 0.03533 -0.02046 ) - 11 O ( 0.00899 -0.03533 0.02046 ) - 12 O ( 0.02035 -0.01287 0.03910 ) - 13 O ( -0.02035 0.01287 -0.03910 ) - 14 O ( -0.02526 -0.01012 0.02596 ) - 15 O ( 0.02526 0.01012 -0.02596 ) - 16 O ( -0.03024 0.03993 0.01621 ) - 17 O ( 0.03024 -0.03993 -0.01621 ) - 18 O ( 0.02667 0.00430 0.01361 ) - 19 O ( -0.02667 -0.00430 -0.01361 ) - 20 H ( -0.00275 -0.00937 -0.00607 ) - 21 H ( 0.00275 0.00937 0.00607 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.174103E+00 - |F|/nion = 0.829061E-02 - max|Fatom|= 0.618894E-01 ( 3.183eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03092 0.03576 -0.05109 ) - ( 0.04543 -0.01261 -0.07133 ) - ( -0.05882 -0.06235 0.09061 ) - =================================================== - |S| = 0.16648E+00 - pressure = 0.157E-01 au - = 0.462E+01 Mbar - = 0.462E+03 GPa - = 0.456E+07 atm - - - dE/da = -0.03442 - dE/db = -0.01285 - dE/dc = 0.09711 - dE/dalpha = 0.70711 - dE/dbeta = 0.38106 - dE/dgamma = -0.29657 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224516E+00 - main loop : 0.561070E+01 - epilogue : 0.369380E-01 - total : 0.587216E+01 - cputime/step: 0.140268E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333426E-01 0.833565E-02 - dot products : 0.341272E+00 0.853180E-01 - geodesic : 0.441341E-01 0.110335E-01 - ffm_dgemm : 0.137229E-01 0.343072E-02 - fmf_dgemm : 0.402122E-01 0.100530E-01 - m_diagonalize : 0.234795E-02 0.586987E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142386E-01 0.355965E-02 - local pseudopotentials : 0.431180E-02 0.107795E-02 - non-local pseudopotentials : 0.557355E+00 0.139339E+00 - hartree potentials : 0.638008E-03 0.159502E-03 - ion-ion interaction : 0.124982E+01 0.312454E+00 - structure factors : 0.320733E-01 0.801831E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.452871E-01 0.113218E-01 - queue fft : 0.183915E+00 0.459787E-01 - queue fft (serial) : 0.101098E+00 0.252745E-01 - queue fft (message passing): 0.679302E-01 0.169826E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:21:54 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 70 -208.79876674 -1.4D-02 0.44090 0.19436 0.00801 0.02668 5473.9 - - - Taking step in negative mode 1 eval=-1.7D+00 grad= 9.1D-02 step=-5.2D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:21:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99961922564891 48.00000000000000 3.8077435109329372E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.096 0.343 > - a2=< -0.045 11.006 0.024 > - a3=< -1.349 -0.041 9.779 > - reciprocal: b1=< 0.939 0.004 0.130 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.002 0.638 > - lattice: a= 6.656 b= 11.006 c= 9.872 - alpha= 90.080 beta= 94.894 gamma= 91.057 - omega= 720.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63021403 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:21:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087671051E+03 -0.85239E-04 0.16196E-01 - 20 -0.2087672740E+03 -0.17428E-05 0.62076E-05 - 30 -0.2087672777E+03 -0.46502E-07 0.88451E-07 - 40 -0.2087672778E+03 -0.89396E-09 0.19227E-08 - 50 -0.2087672778E+03 -0.60190E-09 0.20394E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087672778E+03 ( -0.99413E+01/ion) - total orbital energy: 0.2327149555E+02 ( 0.48482E+00/electron) - hartree energy : 0.4708726410E+02 ( 0.98098E+00/electron) - exc-corr energy : -0.5272503748E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2004114520E+03 ( -0.95434E+01/ion) - - kinetic (planewave) : 0.1488929595E+03 ( 0.31019E+01/electron) - V_local (planewave) : -0.1474461953E+03 ( -0.30718E+01/electron) - V_nl (planewave) : -0.4164816616E+01 ( -0.86767E-01/electron) - V_Coul (planewave) : 0.9417452821E+02 ( 0.19620E+01/electron) - V_xc. (planewave) : -0.6818498023E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8437031836E+00 - - orbital energies: - 0.6320158E+00 ( 17.198eV) - 0.6091705E+00 ( 16.577eV) - 0.6032540E+00 ( 16.416eV) - 0.5793780E+00 ( 15.766eV) - 0.5725753E+00 ( 15.581eV) - 0.5518807E+00 ( 15.018eV) - 0.5346824E+00 ( 14.550eV) - 0.5077210E+00 ( 13.816eV) - 0.4973440E+00 ( 13.534eV) - 0.4962263E+00 ( 13.503eV) - 0.4808535E+00 ( 13.085eV) - 0.4761886E+00 ( 12.958eV) - 0.4677984E+00 ( 12.730eV) - 0.4551700E+00 ( 12.386eV) - 0.4411372E+00 ( 12.004eV) - 0.4258110E+00 ( 11.587eV) - 0.4253422E+00 ( 11.574eV) - 0.4065018E+00 ( 11.062eV) - 0.3812688E+00 ( 10.375eV) - 0.3686690E+00 ( 10.032eV) - 0.3635823E+00 ( 9.894eV) - 0.3404802E+00 ( 9.265eV) - 0.3296123E+00 ( 8.969eV) - 0.3292782E+00 ( 8.960eV) - 0.3091658E+00 ( 8.413eV) - 0.2955978E+00 ( 8.044eV) - 0.2923213E+00 ( 7.955eV) - 0.2879260E+00 ( 7.835eV) - 0.2647854E+00 ( 7.205eV) - 0.2367490E+00 ( 6.442eV) - 0.2108379E+00 ( 5.737eV) - 0.1957981E+00 ( 5.328eV) - 0.1831004E+00 ( 4.982eV) - 0.1687670E+00 ( 4.592eV) - 0.1646520E+00 ( 4.480eV) - 0.1154410E+00 ( 3.141eV) - -0.5477694E-01 ( -1.491eV) - -0.8147496E-01 ( -2.217eV) - -0.1132100E+00 ( -3.081eV) - -0.1431663E+00 ( -3.896eV) - -0.1520629E+00 ( -4.138eV) - -0.1698633E+00 ( -4.622eV) - -0.1707834E+00 ( -4.647eV) - -0.2351679E+00 ( -6.399eV) - -0.2367084E+00 ( -6.441eV) - -0.2816499E+00 ( -7.664eV) - -0.3188034E+00 ( -8.675eV) - -0.4076678E+00 ( -11.093eV) - - Total PSPW energy : -0.2087672778E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312125E+01 - main loop : 0.141174E+02 - epilogue : 0.404232E-01 - total : 0.172791E+02 - cputime/step: 0.151800E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114461E+00 0.123076E-02 - dot products : 0.264157E+01 0.284040E-01 - geodesic : 0.259122E+01 0.278626E-01 - ffm_dgemm : 0.513574E+00 0.552230E-02 - fmf_dgemm : 0.198320E+01 0.213247E-01 - m_diagonalize : 0.485306E-01 0.521834E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332640E+00 0.357677E-02 - local pseudopotentials : 0.593185E-03 0.637834E-05 - non-local pseudopotentials : 0.333279E+01 0.358364E-01 - hartree potentials : 0.129554E-01 0.139306E-03 - ion-ion interaction : 0.149596E+01 0.160855E-01 - structure factors : 0.114751E+00 0.123388E-02 - phase factors : 0.591278E-04 0.635783E-06 - masking and packing : 0.463599E+00 0.498494E-02 - queue fft : 0.432988E+01 0.465578E-01 - queue fft (serial) : 0.237194E+01 0.255047E-01 - queue fft (message passing): 0.161885E+01 0.174070E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:11 2011 <<< - Line search: - step= 0.90 grad=-1.3D-02 hess= 5.4D-02 energy= -208.767278 mode=bracket - new step= 0.12 predicted energy= -208.799578 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.331 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.049 9.806 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.899 - alpha= 90.156 beta= 95.006 gamma= 91.021 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62948083 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087880001E+03 -0.70306E-04 0.12028E-01 - 20 -0.2087881345E+03 -0.13960E-05 0.49627E-05 - 30 -0.2087881375E+03 -0.38617E-07 0.71573E-07 - 40 -0.2087881376E+03 -0.81222E-09 0.16875E-08 - 50 -0.2087881376E+03 -0.55792E-09 0.17774E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087881376E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2322166211E+02 ( 0.48378E+00/electron) - hartree energy : 0.4731817370E+02 ( 0.98580E+00/electron) - exc-corr energy : -0.5271579128E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001496205E+03 ( -0.95309E+01/ion) - - kinetic (planewave) : 0.1488912666E+03 ( 0.31019E+01/electron) - V_local (planewave) : -0.1479588920E+03 ( -0.30825E+01/electron) - V_nl (planewave) : -0.4173274128E+01 ( -0.86943E-01/electron) - V_Coul (planewave) : 0.9463634739E+02 ( 0.19716E+01/electron) - V_xc. (planewave) : -0.6817378577E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8440361034E+00 - - orbital energies: - 0.6301158E+00 ( 17.146eV) - 0.6085073E+00 ( 16.558eV) - 0.6027515E+00 ( 16.402eV) - 0.5797440E+00 ( 15.776eV) - 0.5716999E+00 ( 15.557eV) - 0.5521104E+00 ( 15.024eV) - 0.5336357E+00 ( 14.521eV) - 0.5063099E+00 ( 13.778eV) - 0.4957031E+00 ( 13.489eV) - 0.4929724E+00 ( 13.415eV) - 0.4809919E+00 ( 13.089eV) - 0.4761202E+00 ( 12.956eV) - 0.4676498E+00 ( 12.725eV) - 0.4552329E+00 ( 12.388eV) - 0.4408795E+00 ( 11.997eV) - 0.4252466E+00 ( 11.572eV) - 0.4247289E+00 ( 11.558eV) - 0.4046931E+00 ( 11.012eV) - 0.3795791E+00 ( 10.329eV) - 0.3680560E+00 ( 10.015eV) - 0.3611878E+00 ( 9.828eV) - 0.3395202E+00 ( 9.239eV) - 0.3314155E+00 ( 9.018eV) - 0.3284010E+00 ( 8.936eV) - 0.3073971E+00 ( 8.365eV) - 0.2947018E+00 ( 8.019eV) - 0.2938701E+00 ( 7.997eV) - 0.2863073E+00 ( 7.791eV) - 0.2647432E+00 ( 7.204eV) - 0.2376312E+00 ( 6.466eV) - 0.2119213E+00 ( 5.767eV) - 0.1931326E+00 ( 5.255eV) - 0.1818980E+00 ( 4.950eV) - 0.1690774E+00 ( 4.601eV) - 0.1649057E+00 ( 4.487eV) - 0.1173131E+00 ( 3.192eV) - -0.5620243E-01 ( -1.529eV) - -0.8308921E-01 ( -2.261eV) - -0.1135149E+00 ( -3.089eV) - -0.1429554E+00 ( -3.890eV) - -0.1519597E+00 ( -4.135eV) - -0.1697535E+00 ( -4.619eV) - -0.1700457E+00 ( -4.627eV) - -0.2356357E+00 ( -6.412eV) - -0.2375786E+00 ( -6.465eV) - -0.2817113E+00 ( -7.666eV) - -0.3193668E+00 ( -8.690eV) - -0.4075071E+00 ( -11.089eV) - - Total PSPW energy : -0.2087881376E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310793E+01 - main loop : 0.146114E+02 - epilogue : 0.408311E-01 - total : 0.177602E+02 - cputime/step: 0.155441E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116144E+00 0.123558E-02 - dot products : 0.272296E+01 0.289677E-01 - geodesic : 0.276658E+01 0.294317E-01 - ffm_dgemm : 0.517743E+00 0.550790E-02 - fmf_dgemm : 0.210018E+01 0.223424E-01 - m_diagonalize : 0.483716E-01 0.514591E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336247E+00 0.357710E-02 - local pseudopotentials : 0.656843E-03 0.698769E-05 - non-local pseudopotentials : 0.347962E+01 0.370172E-01 - hartree potentials : 0.134494E-01 0.143079E-03 - ion-ion interaction : 0.150440E+01 0.160043E-01 - structure factors : 0.113441E+00 0.120682E-02 - phase factors : 0.591278E-04 0.629019E-06 - masking and packing : 0.474564E+00 0.504855E-02 - queue fft : 0.443036E+01 0.471315E-01 - queue fft (serial) : 0.241028E+01 0.256412E-01 - queue fft (message passing): 0.168436E+01 0.179188E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.329 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.050 9.809 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.902 - alpha= 90.165 beta= 95.019 gamma= 91.017 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62939304 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087991672E+03 -0.13992E-05 0.19534E-03 - 20 -0.2087991700E+03 -0.34127E-07 0.99737E-07 - 30 -0.2087991700E+03 -0.80774E-09 0.17576E-08 - 40 -0.2087991700E+03 -0.54278E-09 0.27553E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087991700E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321503526E+02 ( 0.48365E+00/electron) - hartree energy : 0.4735469860E+02 ( 0.98656E+00/electron) - exc-corr energy : -0.5271659268E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2001178940E+03 ( -0.95294E+01/ion) - - kinetic (planewave) : 0.1489153807E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1480470148E+03 ( -0.30843E+01/electron) - V_nl (planewave) : -0.4187747824E+01 ( -0.87245E-01/electron) - V_Coul (planewave) : 0.9470939719E+02 ( 0.19731E+01/electron) - V_xc. (planewave) : -0.6817497997E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441058597E+00 - - orbital energies: - 0.6299897E+00 ( 17.143eV) - 0.6082198E+00 ( 16.551eV) - 0.6027317E+00 ( 16.401eV) - 0.5798254E+00 ( 15.778eV) - 0.5716142E+00 ( 15.555eV) - 0.5521715E+00 ( 15.025eV) - 0.5337256E+00 ( 14.524eV) - 0.5061273E+00 ( 13.773eV) - 0.4953366E+00 ( 13.479eV) - 0.4925550E+00 ( 13.403eV) - 0.4809691E+00 ( 13.088eV) - 0.4760170E+00 ( 12.953eV) - 0.4674987E+00 ( 12.721eV) - 0.4549422E+00 ( 12.380eV) - 0.4405915E+00 ( 11.989eV) - 0.4252357E+00 ( 11.571eV) - 0.4243838E+00 ( 11.548eV) - 0.4044917E+00 ( 11.007eV) - 0.3791903E+00 ( 10.318eV) - 0.3680100E+00 ( 10.014eV) - 0.3609064E+00 ( 9.821eV) - 0.3394028E+00 ( 9.236eV) - 0.3316525E+00 ( 9.025eV) - 0.3283501E+00 ( 8.935eV) - 0.3071993E+00 ( 8.359eV) - 0.2948521E+00 ( 8.023eV) - 0.2937261E+00 ( 7.993eV) - 0.2862070E+00 ( 7.788eV) - 0.2646272E+00 ( 7.201eV) - 0.2377048E+00 ( 6.468eV) - 0.2120832E+00 ( 5.771eV) - 0.1928328E+00 ( 5.247eV) - 0.1816822E+00 ( 4.944eV) - 0.1691107E+00 ( 4.602eV) - 0.1650139E+00 ( 4.490eV) - 0.1174748E+00 ( 3.197eV) - -0.5627860E-01 ( -1.531eV) - -0.8322353E-01 ( -2.265eV) - -0.1134857E+00 ( -3.088eV) - -0.1428120E+00 ( -3.886eV) - -0.1518907E+00 ( -4.133eV) - -0.1695097E+00 ( -4.613eV) - -0.1699809E+00 ( -4.625eV) - -0.2354767E+00 ( -6.408eV) - -0.2377981E+00 ( -6.471eV) - -0.2816830E+00 ( -7.665eV) - -0.3193653E+00 ( -8.690eV) - -0.4074309E+00 ( -11.087eV) - - Total PSPW energy : -0.2087991700E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315499E+01 - main loop : 0.111043E+02 - epilogue : 0.397551E-01 - total : 0.142990E+02 - cputime/step: 0.156398E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.887985E-01 0.125068E-02 - dot products : 0.209515E+01 0.295092E-01 - geodesic : 0.206143E+01 0.290343E-01 - ffm_dgemm : 0.390280E+00 0.549689E-02 - fmf_dgemm : 0.154272E+01 0.217285E-01 - m_diagonalize : 0.370910E-01 0.522409E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254413E+00 0.358329E-02 - local pseudopotentials : 0.730991E-03 0.102957E-04 - non-local pseudopotentials : 0.265065E+01 0.373331E-01 - hartree potentials : 0.102365E-01 0.144176E-03 - ion-ion interaction : 0.120447E+01 0.169643E-01 - structure factors : 0.915186E-01 0.128899E-02 - phase factors : 0.562668E-04 0.792490E-06 - masking and packing : 0.360870E+00 0.508268E-02 - queue fft : 0.335461E+01 0.472481E-01 - queue fft (serial) : 0.182345E+01 0.256824E-01 - queue fft (message passing): 0.127106E+01 0.179023E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:43 2011 <<< -warning: line search wanted E= -208.799578 found E= -208.788138 Backtracked to alpha= 0.03 - - -------- - Step 71 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00872454 5.31191134 3.08564844 - 2 Si 14.0000 4.23610976 5.54790481 7.07061046 - 3 Si 14.0000 1.21227048 9.71195606 4.25049256 - 4 Si 14.0000 4.03256382 1.14786009 5.90576633 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90794631 7.73387995 8.85977359 - 7 Mg 12.0000 4.33688799 3.12593620 1.29648531 - 8 O 8.0000 0.56968417 8.22807427 1.76447314 - 9 O 8.0000 4.67515013 2.63174188 8.39178575 - 10 O 8.0000 3.52665760 6.77960037 4.01210804 - 11 O 8.0000 1.71817669 4.08021579 6.14415085 - 12 O 8.0000 1.55129336 4.55465548 0.30336004 - 13 O 8.0000 3.69354094 6.30516067 9.85289886 - 14 O 8.0000 1.86986440 1.33319192 2.55511894 - 15 O 8.0000 3.37496989 9.52662423 7.60113995 - 16 O 8.0000 4.84709826 10.44311546 3.50323311 - 17 O 8.0000 0.39773604 0.41670069 6.65302578 - 18 O 8.0000 -0.05934922 7.29956504 5.79181508 - 19 O 8.0000 5.30418351 3.56025111 4.36444382 - 20 H 1.0000 4.76329934 7.83774888 2.94940952 - 21 H 1.0000 0.48153496 3.02206727 7.20684937 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.093 0.329 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.050 9.809 > - a= 6.651 b= 11.002 c= 9.902 - alpha= 90.165 beta= 95.019 gamma= 91.017 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.329 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.050 9.809 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.902 - alpha= 90.165 beta= 95.019 gamma= 91.017 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62939304 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087991700E+03 -0.22021E-09 0.22754E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:22:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087991700E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321503511E+02 ( 0.48365E+00/electron) - hartree energy : 0.4735469843E+02 ( 0.98656E+00/electron) - exc-corr energy : -0.5271659260E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2001178940E+03 ( -0.95294E+01/ion) - - kinetic (planewave) : 0.1489153806E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1480470146E+03 ( -0.30843E+01/electron) - V_nl (planewave) : -0.4187747841E+01 ( -0.87245E-01/electron) - V_Coul (planewave) : 0.9470939686E+02 ( 0.19731E+01/electron) - V_xc. (planewave) : -0.6817497988E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441058605E+00 - - orbital energies: - 0.6299897E+00 ( 17.143eV) - 0.6082198E+00 ( 16.551eV) - 0.6027317E+00 ( 16.401eV) - 0.5798254E+00 ( 15.778eV) - 0.5716141E+00 ( 15.555eV) - 0.5521715E+00 ( 15.025eV) - 0.5337256E+00 ( 14.524eV) - 0.5061273E+00 ( 13.773eV) - 0.4953366E+00 ( 13.479eV) - 0.4925550E+00 ( 13.403eV) - 0.4809691E+00 ( 13.088eV) - 0.4760170E+00 ( 12.953eV) - 0.4674987E+00 ( 12.721eV) - 0.4549422E+00 ( 12.380eV) - 0.4405915E+00 ( 11.989eV) - 0.4252357E+00 ( 11.571eV) - 0.4243838E+00 ( 11.548eV) - 0.4044917E+00 ( 11.007eV) - 0.3791903E+00 ( 10.318eV) - 0.3680100E+00 ( 10.014eV) - 0.3609064E+00 ( 9.821eV) - 0.3394028E+00 ( 9.236eV) - 0.3316525E+00 ( 9.025eV) - 0.3283501E+00 ( 8.935eV) - 0.3071993E+00 ( 8.359eV) - 0.2948521E+00 ( 8.023eV) - 0.2937261E+00 ( 7.993eV) - 0.2862071E+00 ( 7.788eV) - 0.2646272E+00 ( 7.201eV) - 0.2377049E+00 ( 6.468eV) - 0.2120832E+00 ( 5.771eV) - 0.1928328E+00 ( 5.247eV) - 0.1816822E+00 ( 4.944eV) - 0.1691107E+00 ( 4.602eV) - 0.1650139E+00 ( 4.490eV) - 0.1174748E+00 ( 3.197eV) - -0.5627861E-01 ( -1.531eV) - -0.8322354E-01 ( -2.265eV) - -0.1134858E+00 ( -3.088eV) - -0.1428120E+00 ( -3.886eV) - -0.1518907E+00 ( -4.133eV) - -0.1695097E+00 ( -4.613eV) - -0.1699809E+00 ( -4.625eV) - -0.2354767E+00 ( -6.408eV) - -0.2377981E+00 ( -6.471eV) - -0.2816830E+00 ( -7.665eV) - -0.3193653E+00 ( -8.690eV) - -0.4074309E+00 ( -11.087eV) - - Total PSPW energy : -0.2087991700E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00607 -0.01617 0.02420 ) - 2 Si ( -0.00607 0.01617 -0.02420 ) - 3 Si ( -0.00363 -0.01068 0.03168 ) - 4 Si ( 0.00363 0.01068 -0.03168 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00989 0.00045 0.00994 ) - 7 Mg ( 0.00989 -0.00045 -0.00994 ) - 8 O ( 0.04515 0.03916 -0.01308 ) - 9 O ( -0.04515 -0.03916 0.01308 ) - 10 O ( -0.00911 0.03514 -0.02029 ) - 11 O ( 0.00911 -0.03514 0.02029 ) - 12 O ( 0.01991 -0.01283 0.03896 ) - 13 O ( -0.01991 0.01283 -0.03896 ) - 14 O ( -0.02522 -0.01001 0.02577 ) - 15 O ( 0.02522 0.01001 -0.02577 ) - 16 O ( -0.02959 0.03958 0.01630 ) - 17 O ( 0.02959 -0.03958 -0.01630 ) - 18 O ( 0.02654 0.00421 0.01349 ) - 19 O ( -0.02654 -0.00421 -0.01349 ) - 20 H ( -0.00263 -0.00933 -0.00624 ) - 21 H ( 0.00263 0.00933 0.00624 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.172672E+00 - |F|/nion = 0.822249E-02 - max|Fatom|= 0.611807E-01 ( 3.146eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03062 0.03575 -0.05079 ) - ( 0.04541 -0.01259 -0.07123 ) - ( -0.05843 -0.06226 0.09023 ) - =================================================== - |S| = 0.16589E+00 - pressure = 0.157E-01 au - = 0.461E+01 Mbar - = 0.461E+03 GPa - = 0.455E+07 atm - - - dE/da = -0.03410 - dE/db = -0.01283 - dE/dc = 0.09668 - dE/dalpha = 0.70607 - dE/dbeta = 0.37861 - dE/dgamma = -0.29651 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229856E+00 - main loop : 0.562258E+01 - epilogue : 0.364480E-01 - total : 0.588889E+01 - cputime/step: 0.140565E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.344594E-01 0.861484E-02 - dot products : 0.338526E+00 0.846315E-01 - geodesic : 0.456257E-01 0.114064E-01 - ffm_dgemm : 0.146892E-01 0.367230E-02 - fmf_dgemm : 0.423534E-01 0.105883E-01 - m_diagonalize : 0.248909E-02 0.622272E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143738E-01 0.359344E-02 - local pseudopotentials : 0.475907E-02 0.118977E-02 - non-local pseudopotentials : 0.553298E+00 0.138324E+00 - hartree potentials : 0.646114E-03 0.161529E-03 - ion-ion interaction : 0.125086E+01 0.312715E+00 - structure factors : 0.325849E-01 0.814623E-02 - phase factors : 0.607967E-04 0.151992E-04 - masking and packing : 0.479021E-01 0.119755E-01 - queue fft : 0.191390E+00 0.478475E-01 - queue fft (serial) : 0.103261E+00 0.258151E-01 - queue fft (message passing): 0.738001E-01 0.184500E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:22:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 71 -208.79917005 -4.0D-04 0.43701 0.19292 0.00016 0.00107 5529.1 - ok ok - - Taking step in negative mode 1 eval=-2.3D+00 grad= 7.0D-02 step=-3.1D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:22:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99953062786418 48.00000000000000 4.6937213581799142E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.651 -0.100 0.361 > - a2=< -0.048 11.011 0.031 > - a3=< -1.343 -0.029 9.777 > - reciprocal: b1=< 0.938 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.035 -0.002 0.638 > - lattice: a= 6.662 b= 11.011 c= 9.869 - alpha= 89.975 beta= 94.717 gamma= 91.103 - omega= 721.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63055634 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:22:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087807050E+03 -0.41904E-03 0.82187E-01 - 20 -0.2087815146E+03 -0.85392E-05 0.28376E-04 - 30 -0.2087815325E+03 -0.21675E-06 0.47022E-06 - 40 -0.2087815329E+03 -0.41627E-08 0.90982E-08 - 50 -0.2087815329E+03 -0.97864E-09 0.74314E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087815329E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2316414289E+02 ( 0.48259E+00/electron) - hartree energy : 0.4678033878E+02 ( 0.97459E+00/electron) - exc-corr energy : -0.5270313442E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2006174169E+03 ( -0.95532E+01/ion) - - kinetic (planewave) : 0.1487903363E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1468609847E+03 ( -0.30596E+01/electron) - V_nl (planewave) : -0.4170672062E+01 ( -0.86889E-01/electron) - V_Coul (planewave) : 0.9356067756E+02 ( 0.19492E+01/electron) - V_xc. (planewave) : -0.6815521425E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8443168860E+00 - - orbital energies: - 0.6312835E+00 ( 17.178eV) - 0.6084841E+00 ( 16.558eV) - 0.6027137E+00 ( 16.401eV) - 0.5770617E+00 ( 15.703eV) - 0.5705943E+00 ( 15.527eV) - 0.5519282E+00 ( 15.019eV) - 0.5335326E+00 ( 14.518eV) - 0.5087249E+00 ( 13.843eV) - 0.4960827E+00 ( 13.499eV) - 0.4954248E+00 ( 13.481eV) - 0.4783153E+00 ( 13.016eV) - 0.4721978E+00 ( 12.849eV) - 0.4668226E+00 ( 12.703eV) - 0.4532599E+00 ( 12.334eV) - 0.4390778E+00 ( 11.948eV) - 0.4244367E+00 ( 11.550eV) - 0.4230652E+00 ( 11.512eV) - 0.4078340E+00 ( 11.098eV) - 0.3800401E+00 ( 10.341eV) - 0.3679920E+00 ( 10.014eV) - 0.3652230E+00 ( 9.938eV) - 0.3381758E+00 ( 9.202eV) - 0.3280171E+00 ( 8.926eV) - 0.3249130E+00 ( 8.841eV) - 0.3086659E+00 ( 8.399eV) - 0.2955880E+00 ( 8.043eV) - 0.2894605E+00 ( 7.877eV) - 0.2893762E+00 ( 7.874eV) - 0.2637945E+00 ( 7.178eV) - 0.2348410E+00 ( 6.390eV) - 0.2098662E+00 ( 5.711eV) - 0.1972424E+00 ( 5.367eV) - 0.1823214E+00 ( 4.961eV) - 0.1648006E+00 ( 4.484eV) - 0.1619602E+00 ( 4.407eV) - 0.1111096E+00 ( 3.023eV) - -0.5343963E-01 ( -1.454eV) - -0.7957386E-01 ( -2.165eV) - -0.1122552E+00 ( -3.055eV) - -0.1442893E+00 ( -3.926eV) - -0.1517032E+00 ( -4.128eV) - -0.1720067E+00 ( -4.681eV) - -0.1756367E+00 ( -4.779eV) - -0.2318956E+00 ( -6.310eV) - -0.2409182E+00 ( -6.556eV) - -0.2822355E+00 ( -7.680eV) - -0.3185791E+00 ( -8.669eV) - -0.4096227E+00 ( -11.146eV) - - Total PSPW energy : -0.2087815329E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313145E+01 - main loop : 0.154573E+02 - epilogue : 0.404718E-01 - total : 0.186292E+02 - cputime/step: 0.153042E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.125185E+00 0.123946E-02 - dot products : 0.292474E+01 0.289578E-01 - geodesic : 0.303041E+01 0.300041E-01 - ffm_dgemm : 0.558995E+00 0.553460E-02 - fmf_dgemm : 0.223786E+01 0.221571E-01 - m_diagonalize : 0.520985E-01 0.515827E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.362039E+00 0.358454E-02 - local pseudopotentials : 0.643015E-03 0.636648E-05 - non-local pseudopotentials : 0.358312E+01 0.354765E-01 - hartree potentials : 0.139709E-01 0.138325E-03 - ion-ion interaction : 0.149735E+01 0.148253E-01 - structure factors : 0.115679E+00 0.114533E-02 - phase factors : 0.538826E-04 0.533491E-06 - masking and packing : 0.521852E+00 0.516685E-02 - queue fft : 0.480549E+01 0.475791E-01 - queue fft (serial) : 0.260505E+01 0.257925E-01 - queue fft (message passing): 0.183575E+01 0.181757E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:23:08 2011 <<< - Line search: - step= 1.00 grad=-2.9D-02 hess= 4.7D-02 energy= -208.781533 mode=bracket - new step= 0.31 predicted energy= -208.803668 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99985833255876 48.00000000000000 1.4166744124111119E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.095 0.339 > - a2=< -0.044 11.005 0.022 > - a3=< -1.351 -0.043 9.799 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.004 > - b3=< -0.033 -0.001 0.637 > - lattice: a= 6.654 b= 11.005 c= 9.892 - alpha= 90.106 beta= 94.925 gamma= 91.043 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62975462 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087805801E+03 -0.20462E-03 0.39157E-01 - 20 -0.2087809693E+03 -0.40780E-05 0.13730E-04 - 30 -0.2087809779E+03 -0.10819E-06 0.22444E-06 - 40 -0.2087809781E+03 -0.23809E-08 0.48880E-08 - 50 -0.2087809781E+03 -0.81391E-09 0.31453E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087809781E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2320220635E+02 ( 0.48338E+00/electron) - hartree energy : 0.4715817111E+02 ( 0.98246E+00/electron) - exc-corr energy : -0.5270944147E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2002804578E+03 ( -0.95372E+01/ion) - - kinetic (planewave) : 0.1488368926E+03 ( 0.31008E+01/electron) - V_local (planewave) : -0.1476245292E+03 ( -0.30755E+01/electron) - V_nl (planewave) : -0.4161613406E+01 ( -0.86700E-01/electron) - V_Coul (planewave) : 0.9431634223E+02 ( 0.19649E+01/electron) - V_xc. (planewave) : -0.6816488590E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8441098444E+00 - - orbital energies: - 0.6302787E+00 ( 17.151eV) - 0.6085070E+00 ( 16.558eV) - 0.6027511E+00 ( 16.402eV) - 0.5791097E+00 ( 15.759eV) - 0.5714020E+00 ( 15.549eV) - 0.5522358E+00 ( 15.027eV) - 0.5334862E+00 ( 14.517eV) - 0.5069505E+00 ( 13.795eV) - 0.4955302E+00 ( 13.484eV) - 0.4935782E+00 ( 13.431eV) - 0.4801044E+00 ( 13.064eV) - 0.4750982E+00 ( 12.928eV) - 0.4672189E+00 ( 12.714eV) - 0.4546003E+00 ( 12.370eV) - 0.4403381E+00 ( 11.982eV) - 0.4246544E+00 ( 11.556eV) - 0.4245919E+00 ( 11.554eV) - 0.4056499E+00 ( 11.038eV) - 0.3796336E+00 ( 10.330eV) - 0.3680707E+00 ( 10.016eV) - 0.3622565E+00 ( 9.858eV) - 0.3388596E+00 ( 9.221eV) - 0.3298907E+00 ( 8.977eV) - 0.3282432E+00 ( 8.932eV) - 0.3075546E+00 ( 8.369eV) - 0.2942762E+00 ( 8.008eV) - 0.2934515E+00 ( 7.985eV) - 0.2870890E+00 ( 7.812eV) - 0.2643490E+00 ( 7.193eV) - 0.2368217E+00 ( 6.444eV) - 0.2114264E+00 ( 5.753eV) - 0.1942234E+00 ( 5.285eV) - 0.1820207E+00 ( 4.953eV) - 0.1678225E+00 ( 4.567eV) - 0.1642360E+00 ( 4.469eV) - 0.1156979E+00 ( 3.148eV) - -0.5558778E-01 ( -1.513eV) - -0.8218165E-01 ( -2.236eV) - -0.1132370E+00 ( -3.081eV) - -0.1435837E+00 ( -3.907eV) - -0.1519240E+00 ( -4.134eV) - -0.1705562E+00 ( -4.641eV) - -0.1715646E+00 ( -4.669eV) - -0.2360210E+00 ( -6.423eV) - -0.2372060E+00 ( -6.455eV) - -0.2818921E+00 ( -7.671eV) - -0.3190566E+00 ( -8.682eV) - -0.4080948E+00 ( -11.105eV) - - Total PSPW energy : -0.2087809781E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317191E+01 - main loop : 0.149628E+02 - epilogue : 0.367730E-01 - total : 0.181715E+02 - cputime/step: 0.152682E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.120029E+00 0.122478E-02 - dot products : 0.285423E+01 0.291247E-01 - geodesic : 0.281954E+01 0.287708E-01 - ffm_dgemm : 0.534352E+00 0.545257E-02 - fmf_dgemm : 0.212880E+01 0.217225E-01 - m_diagonalize : 0.503898E-01 0.514181E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.349733E+00 0.356870E-02 - local pseudopotentials : 0.736952E-03 0.751992E-05 - non-local pseudopotentials : 0.359825E+01 0.367169E-01 - hartree potentials : 0.140984E-01 0.143861E-03 - ion-ion interaction : 0.149067E+01 0.152109E-01 - structure factors : 0.116965E+00 0.119352E-02 - phase factors : 0.541210E-04 0.552255E-06 - masking and packing : 0.476128E+00 0.485845E-02 - queue fft : 0.455236E+01 0.464526E-01 - queue fft (serial) : 0.249092E+01 0.254175E-01 - queue fft (message passing): 0.171028E+01 0.174518E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:23:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.807 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.900 - alpha= 90.150 beta= 94.996 gamma= 91.023 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62948344 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087891467E+03 -0.24729E-04 0.44479E-02 - 20 -0.2087891932E+03 -0.49771E-06 0.16604E-05 - 30 -0.2087891943E+03 -0.13312E-07 0.27348E-07 - 40 -0.2087891943E+03 -0.97357E-09 0.51532E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087891943E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2321212198E+02 ( 0.48359E+00/electron) - hartree energy : 0.4729941417E+02 ( 0.98540E+00/electron) - exc-corr energy : -0.5271358237E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001591543E+03 ( -0.95314E+01/ion) - - kinetic (planewave) : 0.1488800467E+03 ( 0.31017E+01/electron) - V_local (planewave) : -0.1479232795E+03 ( -0.30817E+01/electron) - V_nl (planewave) : -0.4172639049E+01 ( -0.86930E-01/electron) - V_Coul (planewave) : 0.9459882833E+02 ( 0.19708E+01/electron) - V_xc. (planewave) : -0.6817083451E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440884289E+00 - - orbital energies: - 0.6299779E+00 ( 17.143eV) - 0.6084131E+00 ( 16.556eV) - 0.6027068E+00 ( 16.401eV) - 0.5796043E+00 ( 15.772eV) - 0.5715411E+00 ( 15.553eV) - 0.5521371E+00 ( 15.025eV) - 0.5335006E+00 ( 14.517eV) - 0.5063049E+00 ( 13.777eV) - 0.4955460E+00 ( 13.485eV) - 0.4928626E+00 ( 13.412eV) - 0.4807858E+00 ( 13.083eV) - 0.4758491E+00 ( 12.949eV) - 0.4675271E+00 ( 12.722eV) - 0.4550898E+00 ( 12.384eV) - 0.4407022E+00 ( 11.992eV) - 0.4250572E+00 ( 11.566eV) - 0.4245936E+00 ( 11.554eV) - 0.4047387E+00 ( 11.014eV) - 0.3794442E+00 ( 10.325eV) - 0.3679845E+00 ( 10.013eV) - 0.3612636E+00 ( 9.831eV) - 0.3392994E+00 ( 9.233eV) - 0.3311325E+00 ( 9.011eV) - 0.3282729E+00 ( 8.933eV) - 0.3072798E+00 ( 8.362eV) - 0.2945867E+00 ( 8.016eV) - 0.2938250E+00 ( 7.995eV) - 0.2863744E+00 ( 7.793eV) - 0.2646579E+00 ( 7.202eV) - 0.2375173E+00 ( 6.463eV) - 0.2118773E+00 ( 5.766eV) - 0.1931898E+00 ( 5.257eV) - 0.1818080E+00 ( 4.947eV) - 0.1687860E+00 ( 4.593eV) - 0.1647451E+00 ( 4.483eV) - 0.1170716E+00 ( 3.186eV) - -0.5615804E-01 ( -1.528eV) - -0.8299464E-01 ( -2.258eV) - -0.1134610E+00 ( -3.087eV) - -0.1430954E+00 ( -3.894eV) - -0.1519379E+00 ( -4.134eV) - -0.1701129E+00 ( -4.629eV) - -0.1701765E+00 ( -4.631eV) - -0.2359366E+00 ( -6.420eV) - -0.2373890E+00 ( -6.460eV) - -0.2817640E+00 ( -7.667eV) - -0.3193308E+00 ( -8.690eV) - -0.4076363E+00 ( -11.092eV) - - Total PSPW energy : -0.2087891943E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313258E+01 - main loop : 0.130740E+02 - epilogue : 0.366039E-01 - total : 0.162432E+02 - cputime/step: 0.153812E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.107093E+00 0.125992E-02 - dot products : 0.245742E+01 0.289108E-01 - geodesic : 0.258676E+01 0.304324E-01 - ffm_dgemm : 0.476956E+00 0.561125E-02 - fmf_dgemm : 0.191299E+01 0.225058E-01 - m_diagonalize : 0.447054E-01 0.525946E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304733E+00 0.358509E-02 - local pseudopotentials : 0.614882E-03 0.723390E-05 - non-local pseudopotentials : 0.304923E+01 0.358733E-01 - hartree potentials : 0.117822E-01 0.138614E-03 - ion-ion interaction : 0.120250E+01 0.141471E-01 - structure factors : 0.943093E-01 0.110952E-02 - phase factors : 0.548363E-04 0.645133E-06 - masking and packing : 0.448378E+00 0.527504E-02 - queue fft : 0.405066E+01 0.476548E-01 - queue fft (serial) : 0.219242E+01 0.257931E-01 - queue fft (message passing): 0.155904E+01 0.183417E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:23:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.001 0.017 > - a3=< -1.355 -0.051 9.812 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.905 - alpha= 90.180 beta= 95.043 gamma= 91.010 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62930263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:23:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087968298E+03 -0.11685E-04 0.20157E-02 - 20 -0.2087968523E+03 -0.25113E-06 0.78639E-06 - 30 -0.2087968529E+03 -0.64788E-08 0.13563E-07 - 40 -0.2087968529E+03 -0.97339E-09 0.18970E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:23:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087968529E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321905127E+02 ( 0.48373E+00/electron) - hartree energy : 0.4739836481E+02 ( 0.98747E+00/electron) - exc-corr energy : -0.5271705970E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2000762216E+03 ( -0.95274E+01/ion) - - kinetic (planewave) : 0.1489178568E+03 ( 0.31025E+01/electron) - V_local (planewave) : -0.1481356829E+03 ( -0.30862E+01/electron) - V_nl (planewave) : -0.4184110234E+01 ( -0.87169E-01/electron) - V_Coul (planewave) : 0.9479672962E+02 ( 0.19749E+01/electron) - V_xc. (planewave) : -0.6817574199E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8440814837E+00 - - orbital energies: - 0.6298879E+00 ( 17.140eV) - 0.6082118E+00 ( 16.550eV) - 0.6027077E+00 ( 16.401eV) - 0.5799689E+00 ( 15.782eV) - 0.5716778E+00 ( 15.556eV) - 0.5521724E+00 ( 15.025eV) - 0.5337602E+00 ( 14.524eV) - 0.5060232E+00 ( 13.770eV) - 0.4953713E+00 ( 13.480eV) - 0.4923661E+00 ( 13.398eV) - 0.4812432E+00 ( 13.095eV) - 0.4762866E+00 ( 12.961eV) - 0.4676298E+00 ( 12.725eV) - 0.4550702E+00 ( 12.383eV) - 0.4408107E+00 ( 11.995eV) - 0.4254323E+00 ( 11.577eV) - 0.4244042E+00 ( 11.549eV) - 0.4042851E+00 ( 11.001eV) - 0.3791373E+00 ( 10.317eV) - 0.3680411E+00 ( 10.015eV) - 0.3605364E+00 ( 9.811eV) - 0.3395364E+00 ( 9.239eV) - 0.3321355E+00 ( 9.038eV) - 0.3284001E+00 ( 8.936eV) - 0.3071377E+00 ( 8.358eV) - 0.2952559E+00 ( 8.034eV) - 0.2935994E+00 ( 7.989eV) - 0.2859536E+00 ( 7.781eV) - 0.2647001E+00 ( 7.203eV) - 0.2379367E+00 ( 6.475eV) - 0.2122575E+00 ( 5.776eV) - 0.1924468E+00 ( 5.237eV) - 0.1816443E+00 ( 4.943eV) - 0.1694484E+00 ( 4.611eV) - 0.1652292E+00 ( 4.496eV) - 0.1179332E+00 ( 3.209eV) - -0.5651745E-01 ( -1.538eV) - -0.8352714E-01 ( -2.273eV) - -0.1135864E+00 ( -3.091eV) - -0.1426625E+00 ( -3.882eV) - -0.1519448E+00 ( -4.135eV) - -0.1690601E+00 ( -4.600eV) - -0.1699258E+00 ( -4.624eV) - -0.2350773E+00 ( -6.397eV) - -0.2383096E+00 ( -6.485eV) - -0.2816692E+00 ( -7.665eV) - -0.3195172E+00 ( -8.695eV) - -0.4073160E+00 ( -11.084eV) - - Total PSPW energy : -0.2087968529E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311054E+01 - main loop : 0.124736E+02 - epilogue : 0.363419E-01 - total : 0.156204E+02 - cputime/step: 0.152117E+00 ( 82 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.102583E+00 0.125102E-02 - dot products : 0.236926E+01 0.288935E-01 - geodesic : 0.233029E+01 0.284181E-01 - ffm_dgemm : 0.441458E+00 0.538364E-02 - fmf_dgemm : 0.176061E+01 0.214708E-01 - m_diagonalize : 0.416081E-01 0.507416E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293378E+00 0.357778E-02 - local pseudopotentials : 0.569820E-03 0.694903E-05 - non-local pseudopotentials : 0.299942E+01 0.365783E-01 - hartree potentials : 0.116100E-01 0.141586E-03 - ion-ion interaction : 0.120037E+01 0.146387E-01 - structure factors : 0.960031E-01 0.117077E-02 - phase factors : 0.579357E-04 0.706533E-06 - masking and packing : 0.411757E+00 0.502142E-02 - queue fft : 0.387084E+01 0.472053E-01 - queue fft (serial) : 0.210445E+01 0.256640E-01 - queue fft (message passing): 0.146618E+01 0.178802E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:23:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:23:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988016418546 48.00000000000000 1.1983581453733905E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.807 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.900 - alpha= 90.150 beta= 94.996 gamma= 91.023 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62948344 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087893464E+03 -0.94514E-05 0.19064E-02 - 20 -0.2087893651E+03 -0.20143E-06 0.64575E-06 - 30 -0.2087893655E+03 -0.51864E-08 0.10652E-07 - 40 -0.2087893655E+03 -0.72026E-09 0.15592E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087893655E+03 ( -0.99424E+01/ion) - total orbital energy: 0.2321164890E+02 ( 0.48358E+00/electron) - hartree energy : 0.4730213600E+02 ( 0.98546E+00/electron) - exc-corr energy : -0.5271379749E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001562152E+03 ( -0.95312E+01/ion) - - kinetic (planewave) : 0.1488809445E+03 ( 0.31017E+01/electron) - V_local (planewave) : -0.1479300142E+03 ( -0.30819E+01/electron) - V_nl (planewave) : -0.4172419165E+01 ( -0.86925E-01/electron) - V_Coul (planewave) : 0.9460427200E+02 ( 0.19709E+01/electron) - V_xc. (planewave) : -0.6817113428E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440925467E+00 - - orbital energies: - 0.6298339E+00 ( 17.139eV) - 0.6083852E+00 ( 16.555eV) - 0.6026442E+00 ( 16.399eV) - 0.5795712E+00 ( 15.771eV) - 0.5715105E+00 ( 15.552eV) - 0.5521480E+00 ( 15.025eV) - 0.5334939E+00 ( 14.517eV) - 0.5063035E+00 ( 13.777eV) - 0.4955414E+00 ( 13.484eV) - 0.4927814E+00 ( 13.409eV) - 0.4807576E+00 ( 13.082eV) - 0.4758838E+00 ( 12.950eV) - 0.4675005E+00 ( 12.721eV) - 0.4550604E+00 ( 12.383eV) - 0.4407847E+00 ( 11.994eV) - 0.4250576E+00 ( 11.566eV) - 0.4245816E+00 ( 11.554eV) - 0.4047273E+00 ( 11.013eV) - 0.3794826E+00 ( 10.326eV) - 0.3679718E+00 ( 10.013eV) - 0.3611915E+00 ( 9.829eV) - 0.3392667E+00 ( 9.232eV) - 0.3312004E+00 ( 9.012eV) - 0.3282640E+00 ( 8.933eV) - 0.3072631E+00 ( 8.361eV) - 0.2946402E+00 ( 8.018eV) - 0.2937982E+00 ( 7.995eV) - 0.2863669E+00 ( 7.793eV) - 0.2646633E+00 ( 7.202eV) - 0.2375421E+00 ( 6.464eV) - 0.2118717E+00 ( 5.765eV) - 0.1931514E+00 ( 5.256eV) - 0.1818367E+00 ( 4.948eV) - 0.1688216E+00 ( 4.594eV) - 0.1648126E+00 ( 4.485eV) - 0.1171796E+00 ( 3.189eV) - -0.5625235E-01 ( -1.531eV) - -0.8301467E-01 ( -2.259eV) - -0.1135320E+00 ( -3.089eV) - -0.1431183E+00 ( -3.894eV) - -0.1519286E+00 ( -4.134eV) - -0.1700315E+00 ( -4.627eV) - -0.1702030E+00 ( -4.631eV) - -0.2358962E+00 ( -6.419eV) - -0.2374476E+00 ( -6.461eV) - -0.2817630E+00 ( -7.667eV) - -0.3192842E+00 ( -8.688eV) - -0.4075950E+00 ( -11.091eV) - - Total PSPW energy : -0.2087893655E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312115E+01 - main loop : 0.121281E+02 - epilogue : 0.366580E-01 - total : 0.152859E+02 - cputime/step: 0.153520E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.982695E-01 0.124392E-02 - dot products : 0.222844E+01 0.282081E-01 - geodesic : 0.221855E+01 0.280830E-01 - ffm_dgemm : 0.440817E+00 0.557996E-02 - fmf_dgemm : 0.178829E+01 0.226366E-01 - m_diagonalize : 0.417087E-01 0.527958E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282783E+00 0.357954E-02 - local pseudopotentials : 0.553846E-03 0.701071E-05 - non-local pseudopotentials : 0.292391E+01 0.370115E-01 - hartree potentials : 0.113723E-01 0.143954E-03 - ion-ion interaction : 0.120366E+01 0.152362E-01 - structure factors : 0.926876E-01 0.117326E-02 - phase factors : 0.560284E-04 0.709220E-06 - masking and packing : 0.398512E+00 0.504445E-02 - queue fft : 0.371483E+01 0.470232E-01 - queue fft (serial) : 0.202295E+01 0.256070E-01 - queue fft (message passing): 0.140960E+01 0.178430E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:24:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:13 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.807 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.900 - alpha= 90.150 beta= 94.996 gamma= 91.023 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62948344 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087896931E+03 -0.27988E-06 0.65210E-04 - 20 -0.2087896937E+03 -0.53319E-08 0.17038E-07 - 30 -0.2087896937E+03 -0.99392E-09 0.15160E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087896937E+03 ( -0.99424E+01/ion) - total orbital energy: 0.2321072802E+02 ( 0.48356E+00/electron) - hartree energy : 0.4730764675E+02 ( 0.98558E+00/electron) - exc-corr energy : -0.5271423218E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001502831E+03 ( -0.95310E+01/ion) - - kinetic (planewave) : 0.1488827855E+03 ( 0.31017E+01/electron) - V_local (planewave) : -0.1479435938E+03 ( -0.30822E+01/electron) - V_nl (planewave) : -0.4172016879E+01 ( -0.86917E-01/electron) - V_Coul (planewave) : 0.9461529350E+02 ( 0.19712E+01/electron) - V_xc. (planewave) : -0.6817174035E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441006599E+00 - - orbital energies: - 0.6295464E+00 ( 17.131eV) - 0.6083288E+00 ( 16.554eV) - 0.6025190E+00 ( 16.396eV) - 0.5795039E+00 ( 15.769eV) - 0.5714493E+00 ( 15.550eV) - 0.5521701E+00 ( 15.025eV) - 0.5334799E+00 ( 14.517eV) - 0.5063024E+00 ( 13.777eV) - 0.4955315E+00 ( 13.484eV) - 0.4926181E+00 ( 13.405eV) - 0.4807029E+00 ( 13.081eV) - 0.4759536E+00 ( 12.951eV) - 0.4674473E+00 ( 12.720eV) - 0.4550016E+00 ( 12.381eV) - 0.4409511E+00 ( 11.999eV) - 0.4250588E+00 ( 11.567eV) - 0.4245571E+00 ( 11.553eV) - 0.4047055E+00 ( 11.013eV) - 0.3795601E+00 ( 10.328eV) - 0.3679457E+00 ( 10.012eV) - 0.3610465E+00 ( 9.825eV) - 0.3392015E+00 ( 9.230eV) - 0.3313370E+00 ( 9.016eV) - 0.3282459E+00 ( 8.932eV) - 0.3072299E+00 ( 8.360eV) - 0.2947478E+00 ( 8.021eV) - 0.2937446E+00 ( 7.993eV) - 0.2863526E+00 ( 7.792eV) - 0.2646744E+00 ( 7.202eV) - 0.2375933E+00 ( 6.465eV) - 0.2118608E+00 ( 5.765eV) - 0.1930750E+00 ( 5.254eV) - 0.1818950E+00 ( 4.950eV) - 0.1688931E+00 ( 4.596eV) - 0.1649477E+00 ( 4.488eV) - 0.1173964E+00 ( 3.195eV) - -0.5644207E-01 ( -1.536eV) - -0.8305435E-01 ( -2.260eV) - -0.1136752E+00 ( -3.093eV) - -0.1431635E+00 ( -3.896eV) - -0.1519088E+00 ( -4.134eV) - -0.1698683E+00 ( -4.622eV) - -0.1702567E+00 ( -4.633eV) - -0.2358152E+00 ( -6.417eV) - -0.2375646E+00 ( -6.465eV) - -0.2817599E+00 ( -7.667eV) - -0.3191900E+00 ( -8.686eV) - -0.4075121E+00 ( -11.089eV) - - Total PSPW energy : -0.2087896937E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222448E+00 - main loop : 0.844298E+01 - epilogue : 0.389960E-01 - total : 0.870442E+01 - cputime/step: 0.156351E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.687227E-01 0.127264E-02 - dot products : 0.151599E+01 0.280740E-01 - geodesic : 0.157082E+01 0.290893E-01 - ffm_dgemm : 0.313362E+00 0.580300E-02 - fmf_dgemm : 0.123138E+01 0.228033E-01 - m_diagonalize : 0.294502E-01 0.545374E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.193859E+00 0.358998E-02 - local pseudopotentials : 0.588179E-03 0.108922E-04 - non-local pseudopotentials : 0.194216E+01 0.359660E-01 - hartree potentials : 0.738239E-02 0.136711E-03 - ion-ion interaction : 0.904057E+00 0.167418E-01 - structure factors : 0.653195E-01 0.120962E-02 - phase factors : 0.629425E-04 0.116560E-05 - masking and packing : 0.292292E+00 0.541282E-02 - queue fft : 0.258699E+01 0.479072E-01 - queue fft (serial) : 0.139789E+01 0.258869E-01 - queue fft (message passing): 0.998656E+00 0.184936E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:24:22 2011 <<< -warning: line search wanted E= -208.803668 found E= -208.780978 Giving up search, set alpha= 0.04 - - -------- - Step 72 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00994278 5.31098465 3.08632685 - 2 Si 14.0000 4.23549515 5.54964036 7.07043844 - 3 Si 14.0000 1.21222423 9.71174322 4.25211474 - 4 Si 14.0000 4.03321370 1.14888180 5.90465055 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90858165 7.73531875 8.85890610 - 7 Mg 12.0000 4.33685628 3.12530626 1.29785918 - 8 O 8.0000 0.57203628 8.22974321 1.76461574 - 9 O 8.0000 4.67340165 2.63088181 8.39214955 - 10 O 8.0000 3.52783016 6.78070350 4.01231359 - 11 O 8.0000 1.71760778 4.07992152 6.14445170 - 12 O 8.0000 1.55224587 4.55473251 0.30313715 - 13 O 8.0000 3.69319206 6.30589251 9.85362814 - 14 O 8.0000 1.86885695 1.33342782 2.55624391 - 15 O 8.0000 3.37658099 9.52719719 7.60052138 - 16 O 8.0000 4.84555207 10.44431314 3.50323745 - 17 O 8.0000 0.39988586 0.41631188 6.65352784 - 18 O 8.0000 -0.05843386 7.29995630 5.79182464 - 19 O 8.0000 5.30387179 3.56066872 4.36494064 - 20 H 1.0000 4.76410349 7.83803107 2.95214200 - 21 H 1.0000 0.48133445 3.02259395 7.20462329 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.049 9.808 > - a= 6.651 b= 11.003 c= 9.901 - alpha= 90.158 beta= 95.007 gamma= 91.020 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.049 9.808 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.901 - alpha= 90.158 beta= 95.007 gamma= 91.020 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62943824 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087965265E+03 -0.10271E-05 0.19897E-03 - 20 -0.2087965285E+03 -0.20805E-07 0.73416E-07 - 30 -0.2087965285E+03 -0.44095E-09 0.12145E-08 - 40 -0.2087965285E+03 -0.29353E-09 0.16236E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087965285E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321299188E+02 ( 0.48360E+00/electron) - hartree energy : 0.4732890816E+02 ( 0.98602E+00/electron) - exc-corr energy : -0.5271553062E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001385757E+03 ( -0.95304E+01/ion) - - kinetic (planewave) : 0.1489017533E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1479917268E+03 ( -0.30832E+01/electron) - V_nl (planewave) : -0.4181356866E+01 ( -0.87112E-01/electron) - V_Coul (planewave) : 0.9465781632E+02 ( 0.19720E+01/electron) - V_xc. (planewave) : -0.6817349406E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441053153E+00 - - orbital energies: - 0.6299693E+00 ( 17.142eV) - 0.6082742E+00 ( 16.552eV) - 0.6027371E+00 ( 16.401eV) - 0.5796635E+00 ( 15.774eV) - 0.5714997E+00 ( 15.551eV) - 0.5521284E+00 ( 15.024eV) - 0.5337032E+00 ( 14.523eV) - 0.5061924E+00 ( 13.774eV) - 0.4953713E+00 ( 13.480eV) - 0.4926749E+00 ( 13.406eV) - 0.4808515E+00 ( 13.085eV) - 0.4758365E+00 ( 12.948eV) - 0.4674541E+00 ( 12.720eV) - 0.4548919E+00 ( 12.378eV) - 0.4406404E+00 ( 11.991eV) - 0.4251638E+00 ( 11.569eV) - 0.4245418E+00 ( 11.552eV) - 0.4046129E+00 ( 11.010eV) - 0.3792361E+00 ( 10.320eV) - 0.3680624E+00 ( 10.016eV) - 0.3610316E+00 ( 9.824eV) - 0.3393170E+00 ( 9.233eV) - 0.3314672E+00 ( 9.020eV) - 0.3283002E+00 ( 8.934eV) - 0.3072480E+00 ( 8.361eV) - 0.2948695E+00 ( 8.024eV) - 0.2937439E+00 ( 7.993eV) - 0.2863035E+00 ( 7.791eV) - 0.2645843E+00 ( 7.200eV) - 0.2376328E+00 ( 6.466eV) - 0.2119811E+00 ( 5.768eV) - 0.1929747E+00 ( 5.251eV) - 0.1817161E+00 ( 4.945eV) - 0.1689274E+00 ( 4.597eV) - 0.1649400E+00 ( 4.488eV) - 0.1172832E+00 ( 3.191eV) - -0.5621642E-01 ( -1.530eV) - -0.8309533E-01 ( -2.261eV) - -0.1134686E+00 ( -3.088eV) - -0.1429434E+00 ( -3.890eV) - -0.1519177E+00 ( -4.134eV) - -0.1697853E+00 ( -4.620eV) - -0.1700607E+00 ( -4.628eV) - -0.2356643E+00 ( -6.413eV) - -0.2376001E+00 ( -6.465eV) - -0.2817137E+00 ( -7.666eV) - -0.3193433E+00 ( -8.690eV) - -0.4075212E+00 ( -11.089eV) - - Total PSPW energy : -0.2087965285E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00577 -0.01619 0.02384 ) - 2 Si ( -0.00577 0.01619 -0.02384 ) - 3 Si ( -0.00355 -0.01006 0.03096 ) - 4 Si ( 0.00355 0.01006 -0.03096 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00982 0.00050 0.01000 ) - 7 Mg ( 0.00982 -0.00050 -0.01000 ) - 8 O ( 0.04208 0.03563 -0.01135 ) - 9 O ( -0.04208 -0.03563 0.01135 ) - 10 O ( -0.00918 0.03471 -0.02037 ) - 11 O ( 0.00918 -0.03471 0.02037 ) - 12 O ( 0.01867 -0.01272 0.03866 ) - 13 O ( -0.01867 0.01272 -0.03866 ) - 14 O ( -0.02666 -0.01147 0.02728 ) - 15 O ( 0.02666 0.01147 -0.02728 ) - 16 O ( -0.02651 0.04057 0.01462 ) - 17 O ( 0.02651 -0.04057 -0.01462 ) - 18 O ( 0.02709 0.00506 0.01186 ) - 19 O ( -0.02709 -0.00506 -0.01186 ) - 20 H ( -0.00253 -0.00919 -0.00654 ) - 21 H ( 0.00253 0.00919 0.00654 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.168483E+00 - |F|/nion = 0.802301E-02 - max|Fatom|= 0.562928E-01 ( 2.895eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.02920 0.03683 -0.05120 ) - ( 0.04695 -0.01104 -0.07246 ) - ( -0.05881 -0.06329 0.09098 ) - =================================================== - |S| = 0.16777E+00 - pressure = 0.169E-01 au - = 0.498E+01 Mbar - = 0.498E+03 GPa - = 0.491E+07 atm - - - dE/da = -0.03274 - dE/db = -0.01129 - dE/dc = 0.09748 - dE/dalpha = 0.71821 - dE/dbeta = 0.38159 - dE/dgamma = -0.30689 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313023E+01 - main loop : 0.163147E+02 - epilogue : 0.367141E-01 - total : 0.194817E+02 - cputime/step: 0.214668E+00 ( 76 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.117097E+00 0.154075E-02 - dot products : 0.241240E+01 0.317421E-01 - geodesic : 0.206960E+01 0.272316E-01 - ffm_dgemm : 0.382044E+00 0.502689E-02 - fmf_dgemm : 0.155942E+01 0.205186E-01 - m_diagonalize : 0.369411E-01 0.486066E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.270575E+00 0.356019E-02 - local pseudopotentials : 0.479794E-02 0.631307E-04 - non-local pseudopotentials : 0.318849E+01 0.419539E-01 - hartree potentials : 0.107834E-01 0.141887E-03 - ion-ion interaction : 0.215328E+01 0.283326E-01 - structure factors : 0.110354E+00 0.145203E-02 - phase factors : 0.569820E-04 0.749764E-06 - masking and packing : 0.375745E+00 0.494401E-02 - queue fft : 0.350773E+01 0.461543E-01 - queue fft (serial) : 0.192823E+01 0.253714E-01 - queue fft (message passing): 0.130388E+01 0.171564E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:24:41 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 72 -208.79652852 2.6D-03 0.44774 0.18895 0.00027 0.00125 5641.3 - ok ok - - Taking step in negative mode 1 eval=-2.3D+00 grad= 8.4D-02 step=-3.6D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982342804659 48.00000000000001 1.7657195341058696E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.094 0.336 > - a2=< -0.044 11.003 0.021 > - a3=< -1.352 -0.045 9.802 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.895 - alpha= 90.125 beta= 94.955 gamma= 91.035 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62964689 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:24:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087841932E+03 -0.12697E-03 0.28440E-01 - 20 -0.2087844382E+03 -0.26814E-05 0.91254E-05 - 30 -0.2087844438E+03 -0.75681E-07 0.15350E-06 - 40 -0.2087844440E+03 -0.17917E-08 0.36821E-08 - 50 -0.2087844440E+03 -0.95152E-09 0.16724E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:24:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087844440E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2320583410E+02 ( 0.48345E+00/electron) - hartree energy : 0.4705437935E+02 ( 0.98030E+00/electron) - exc-corr energy : -0.5270461802E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2003897912E+03 ( -0.95424E+01/ion) - - kinetic (planewave) : 0.1488196170E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1473948366E+03 ( -0.30707E+01/electron) - V_nl (planewave) : -0.4169194435E+01 ( -0.86858E-01/electron) - V_Coul (planewave) : 0.9410875869E+02 ( 0.19606E+01/electron) - V_xc. (planewave) : -0.6815851052E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8440673712E+00 - - orbital energies: - 0.6315658E+00 ( 17.186eV) - 0.6090518E+00 ( 16.573eV) - 0.6033678E+00 ( 16.419eV) - 0.5782306E+00 ( 15.735eV) - 0.5722663E+00 ( 15.572eV) - 0.5540725E+00 ( 15.077eV) - 0.5337822E+00 ( 14.525eV) - 0.5068320E+00 ( 13.792eV) - 0.4953376E+00 ( 13.479eV) - 0.4934225E+00 ( 13.427eV) - 0.4789718E+00 ( 13.034eV) - 0.4739780E+00 ( 12.898eV) - 0.4675120E+00 ( 12.722eV) - 0.4546841E+00 ( 12.373eV) - 0.4389638E+00 ( 11.945eV) - 0.4246605E+00 ( 11.556eV) - 0.4242495E+00 ( 11.545eV) - 0.4070219E+00 ( 11.076eV) - 0.3795692E+00 ( 10.329eV) - 0.3687157E+00 ( 10.033eV) - 0.3635957E+00 ( 9.894eV) - 0.3381241E+00 ( 9.201eV) - 0.3281844E+00 ( 8.930eV) - 0.3280455E+00 ( 8.927eV) - 0.3080705E+00 ( 8.383eV) - 0.2941919E+00 ( 8.005eV) - 0.2931750E+00 ( 7.978eV) - 0.2879346E+00 ( 7.835eV) - 0.2640419E+00 ( 7.185eV) - 0.2357371E+00 ( 6.415eV) - 0.2112333E+00 ( 5.748eV) - 0.1950772E+00 ( 5.308eV) - 0.1820148E+00 ( 4.953eV) - 0.1663745E+00 ( 4.527eV) - 0.1633551E+00 ( 4.445eV) - 0.1150675E+00 ( 3.131eV) - -0.5455236E-01 ( -1.484eV) - -0.8088864E-01 ( -2.201eV) - -0.1117323E+00 ( -3.040eV) - -0.1429634E+00 ( -3.890eV) - -0.1508164E+00 ( -4.104eV) - -0.1706665E+00 ( -4.644eV) - -0.1730521E+00 ( -4.709eV) - -0.2342580E+00 ( -6.375eV) - -0.2400752E+00 ( -6.533eV) - -0.2823373E+00 ( -7.683eV) - -0.3176770E+00 ( -8.645eV) - -0.4085424E+00 ( -11.117eV) - - Total PSPW energy : -0.2087844440E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311880E+01 - main loop : 0.147862E+02 - epilogue : 0.364990E-01 - total : 0.179415E+02 - cputime/step: 0.152435E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119853E+00 0.123560E-02 - dot products : 0.279520E+01 0.288164E-01 - geodesic : 0.275836E+01 0.284367E-01 - ffm_dgemm : 0.526168E+00 0.542441E-02 - fmf_dgemm : 0.209077E+01 0.215543E-01 - m_diagonalize : 0.493448E-01 0.508709E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347102E+00 0.357837E-02 - local pseudopotentials : 0.556946E-03 0.574171E-05 - non-local pseudopotentials : 0.353317E+01 0.364244E-01 - hartree potentials : 0.135322E-01 0.139507E-03 - ion-ion interaction : 0.149565E+01 0.154191E-01 - structure factors : 0.115474E+00 0.119045E-02 - phase factors : 0.634193E-04 0.653808E-06 - masking and packing : 0.483792E+00 0.498754E-02 - queue fft : 0.454221E+01 0.468269E-01 - queue fft (serial) : 0.247363E+01 0.255014E-01 - queue fft (message passing): 0.172143E+01 0.177467E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:24:59 2011 <<< - Line search: - step= 0.50 grad=-3.0D-02 hess= 1.1D-01 energy= -208.784444 mode=bracket - new step= 0.14 predicted energy= -208.798580 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:24:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.149 beta= 94.993 gamma= 91.024 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62949580 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087919963E+03 -0.74195E-04 0.14888E-01 - 20 -0.2087921349E+03 -0.15180E-05 0.52034E-05 - 30 -0.2087921381E+03 -0.43015E-07 0.91255E-07 - 40 -0.2087921382E+03 -0.10575E-08 0.21999E-08 - 50 -0.2087921382E+03 -0.80183E-09 0.31913E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087921382E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2321116579E+02 ( 0.48357E+00/electron) - hartree energy : 0.4724977964E+02 ( 0.98437E+00/electron) - exc-corr energy : -0.5271219756E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2002102680E+03 ( -0.95338E+01/ion) - - kinetic (planewave) : 0.1488752569E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1478172710E+03 ( -0.30795E+01/electron) - V_nl (planewave) : -0.4177438115E+01 ( -0.87030E-01/electron) - V_Coul (planewave) : 0.9449955928E+02 ( 0.19687E+01/electron) - V_xc. (planewave) : -0.6816894127E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440898355E+00 - - orbital energies: - 0.6303437E+00 ( 17.153eV) - 0.6085380E+00 ( 16.559eV) - 0.6028700E+00 ( 16.405eV) - 0.5792976E+00 ( 15.764eV) - 0.5717392E+00 ( 15.558eV) - 0.5526511E+00 ( 15.039eV) - 0.5335243E+00 ( 14.518eV) - 0.5062770E+00 ( 13.777eV) - 0.4954559E+00 ( 13.482eV) - 0.4929409E+00 ( 13.414eV) - 0.4803438E+00 ( 13.071eV) - 0.4753894E+00 ( 12.936eV) - 0.4675380E+00 ( 12.722eV) - 0.4550479E+00 ( 12.383eV) - 0.4402186E+00 ( 11.979eV) - 0.4248206E+00 ( 11.560eV) - 0.4245994E+00 ( 11.554eV) - 0.4052030E+00 ( 11.026eV) - 0.3794564E+00 ( 10.326eV) - 0.3681315E+00 ( 10.017eV) - 0.3618075E+00 ( 9.845eV) - 0.3390021E+00 ( 9.225eV) - 0.3304282E+00 ( 8.991eV) - 0.3282291E+00 ( 8.932eV) - 0.3074227E+00 ( 8.365eV) - 0.2943304E+00 ( 8.009eV) - 0.2938690E+00 ( 7.997eV) - 0.2867421E+00 ( 7.803eV) - 0.2645426E+00 ( 7.199eV) - 0.2371306E+00 ( 6.453eV) - 0.2117569E+00 ( 5.762eV) - 0.1936344E+00 ( 5.269eV) - 0.1818350E+00 ( 4.948eV) - 0.1682339E+00 ( 4.578eV) - 0.1644250E+00 ( 4.474eV) - 0.1167008E+00 ( 3.176eV) - -0.5576126E-01 ( -1.517eV) - -0.8248757E-01 ( -2.245eV) - -0.1129906E+00 ( -3.075eV) - -0.1430640E+00 ( -3.893eV) - -0.1516188E+00 ( -4.126eV) - -0.1701718E+00 ( -4.631eV) - -0.1707215E+00 ( -4.646eV) - -0.2366528E+00 ( -6.440eV) - -0.2369122E+00 ( -6.447eV) - -0.2818817E+00 ( -7.670eV) - -0.3188413E+00 ( -8.676eV) - -0.4077902E+00 ( -11.097eV) - - Total PSPW energy : -0.2087921382E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310725E+01 - main loop : 0.146060E+02 - epilogue : 0.368271E-01 - total : 0.177501E+02 - cputime/step: 0.155383E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118041E+00 0.125575E-02 - dot products : 0.269482E+01 0.286683E-01 - geodesic : 0.280415E+01 0.298314E-01 - ffm_dgemm : 0.532620E+00 0.566617E-02 - fmf_dgemm : 0.211670E+01 0.225181E-01 - m_diagonalize : 0.493739E-01 0.525254E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337000E+00 0.358511E-02 - local pseudopotentials : 0.586987E-03 0.624454E-05 - non-local pseudopotentials : 0.340472E+01 0.362204E-01 - hartree potentials : 0.128915E-01 0.137144E-03 - ion-ion interaction : 0.150508E+01 0.160115E-01 - structure factors : 0.111467E+00 0.118582E-02 - phase factors : 0.610352E-04 0.649310E-06 - masking and packing : 0.494360E+00 0.525915E-02 - queue fft : 0.448283E+01 0.476897E-01 - queue fft (serial) : 0.242271E+01 0.257735E-01 - queue fft (message passing): 0.172898E+01 0.183934E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.331 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.049 9.808 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.901 - alpha= 90.155 beta= 95.004 gamma= 91.021 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62945263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087975216E+03 -0.64955E-05 0.12407E-02 - 20 -0.2087975339E+03 -0.14091E-06 0.43637E-06 - 30 -0.2087975342E+03 -0.37892E-08 0.78133E-08 - 40 -0.2087975342E+03 -0.86663E-09 0.99215E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087975342E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321226157E+02 ( 0.48359E+00/electron) - hartree energy : 0.4731092552E+02 ( 0.98564E+00/electron) - exc-corr energy : -0.5271512266E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001566690E+03 ( -0.95313E+01/ion) - - kinetic (planewave) : 0.1489001556E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1479538122E+03 ( -0.30824E+01/electron) - V_nl (planewave) : -0.4183011473E+01 ( -0.87146E-01/electron) - V_Coul (planewave) : 0.9462185104E+02 ( 0.19713E+01/electron) - V_xc. (planewave) : -0.6817292138E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441085472E+00 - - orbital energies: - 0.6300705E+00 ( 17.145eV) - 0.6083050E+00 ( 16.553eV) - 0.6027788E+00 ( 16.403eV) - 0.5795694E+00 ( 15.771eV) - 0.5715402E+00 ( 15.553eV) - 0.5522578E+00 ( 15.028eV) - 0.5337001E+00 ( 14.523eV) - 0.5061963E+00 ( 13.774eV) - 0.4953437E+00 ( 13.479eV) - 0.4927217E+00 ( 13.408eV) - 0.4807087E+00 ( 13.081eV) - 0.4756900E+00 ( 12.944eV) - 0.4674401E+00 ( 12.720eV) - 0.4548669E+00 ( 12.378eV) - 0.4404944E+00 ( 11.987eV) - 0.4250759E+00 ( 11.567eV) - 0.4245406E+00 ( 11.552eV) - 0.4047542E+00 ( 11.014eV) - 0.3792486E+00 ( 10.320eV) - 0.3680944E+00 ( 10.016eV) - 0.3612142E+00 ( 9.829eV) - 0.3392237E+00 ( 9.231eV) - 0.3312326E+00 ( 9.013eV) - 0.3282828E+00 ( 8.933eV) - 0.3072893E+00 ( 8.362eV) - 0.2947560E+00 ( 8.021eV) - 0.2937713E+00 ( 7.994eV) - 0.2864283E+00 ( 7.794eV) - 0.2645458E+00 ( 7.199eV) - 0.2375090E+00 ( 6.463eV) - 0.2119304E+00 ( 5.767eV) - 0.1931357E+00 ( 5.256eV) - 0.1817294E+00 ( 4.945eV) - 0.1687478E+00 ( 4.592eV) - 0.1648346E+00 ( 4.485eV) - 0.1171348E+00 ( 3.187eV) - -0.5608828E-01 ( -1.526eV) - -0.8293097E-01 ( -2.257eV) - -0.1133386E+00 ( -3.084eV) - -0.1429603E+00 ( -3.890eV) - -0.1518324E+00 ( -4.132eV) - -0.1699934E+00 ( -4.626eV) - -0.1700621E+00 ( -4.628eV) - -0.2359583E+00 ( -6.421eV) - -0.2373515E+00 ( -6.459eV) - -0.2817444E+00 ( -7.667eV) - -0.3191994E+00 ( -8.686eV) - -0.4075726E+00 ( -11.091eV) - - Total PSPW energy : -0.2087975342E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311093E+01 - main loop : 0.118648E+02 - epilogue : 0.365598E-01 - total : 0.150123E+02 - cputime/step: 0.154088E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.953436E-01 0.123823E-02 - dot products : 0.224304E+01 0.291304E-01 - geodesic : 0.225345E+01 0.292656E-01 - ffm_dgemm : 0.432051E+00 0.561105E-02 - fmf_dgemm : 0.170508E+01 0.221439E-01 - m_diagonalize : 0.404141E-01 0.524858E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275363E+00 0.357615E-02 - local pseudopotentials : 0.550985E-03 0.715565E-05 - non-local pseudopotentials : 0.281693E+01 0.365835E-01 - hartree potentials : 0.107150E-01 0.139156E-03 - ion-ion interaction : 0.119632E+01 0.155366E-01 - structure factors : 0.924056E-01 0.120007E-02 - phase factors : 0.650883E-04 0.845302E-06 - masking and packing : 0.390254E+00 0.506823E-02 - queue fft : 0.361601E+01 0.469612E-01 - queue fft (serial) : 0.196943E+01 0.255771E-01 - queue fft (message passing): 0.136965E+01 0.177877E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:32 2011 <<< -warning: line search wanted E= -208.798580 found E= -208.792138 Backtracked to alpha= 0.03 - - -------- - Step 73 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01102748 5.30908288 3.08736672 - 2 Si 14.0000 4.23457491 5.55175214 7.06951559 - 3 Si 14.0000 1.21186916 9.71090538 4.25404574 - 4 Si 14.0000 4.03373323 1.14992965 5.90283656 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90949584 7.73659903 8.85843885 - 7 Mg 12.0000 4.33610655 3.12423599 1.29844346 - 8 O 8.0000 0.57443232 8.23081489 1.76463450 - 9 O 8.0000 4.67117007 2.63002014 8.39224780 - 10 O 8.0000 3.52828165 6.78176501 4.01211030 - 11 O 8.0000 1.71732074 4.07907002 6.14477200 - 12 O 8.0000 1.55302528 4.55491832 0.30259981 - 13 O 8.0000 3.69257711 6.30591670 9.85428250 - 14 O 8.0000 1.86747763 1.33241497 2.55784484 - 15 O 8.0000 3.37812476 9.52842006 7.59903746 - 16 O 8.0000 4.84421774 10.44581865 3.50205157 - 17 O 8.0000 0.40138465 0.41501638 6.65483073 - 18 O 8.0000 -0.05790605 7.30013819 5.79189295 - 19 O 8.0000 5.30350844 3.56069683 4.36498935 - 20 H 1.0000 4.76523580 7.83755685 2.95316114 - 21 H 1.0000 0.48036659 3.02327817 7.20372116 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.093 0.331 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.049 9.808 > - a= 6.651 b= 11.003 c= 9.901 - alpha= 90.155 beta= 95.004 gamma= 91.021 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:32 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.331 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.049 9.808 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.901 - alpha= 90.155 beta= 95.004 gamma= 91.021 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62945263 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087975342E+03 -0.34748E-09 0.32974E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087975342E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321226154E+02 ( 0.48359E+00/electron) - hartree energy : 0.4731092549E+02 ( 0.98564E+00/electron) - exc-corr energy : -0.5271512267E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001566690E+03 ( -0.95313E+01/ion) - - kinetic (planewave) : 0.1489001561E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1479538129E+03 ( -0.30824E+01/electron) - V_nl (planewave) : -0.4183011236E+01 ( -0.87146E-01/electron) - V_Coul (planewave) : 0.9462185098E+02 ( 0.19713E+01/electron) - V_xc. (planewave) : -0.6817292140E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441085480E+00 - - orbital energies: - 0.6300705E+00 ( 17.145eV) - 0.6083050E+00 ( 16.553eV) - 0.6027788E+00 ( 16.403eV) - 0.5795694E+00 ( 15.771eV) - 0.5715402E+00 ( 15.553eV) - 0.5522578E+00 ( 15.028eV) - 0.5337001E+00 ( 14.523eV) - 0.5061963E+00 ( 13.774eV) - 0.4953437E+00 ( 13.479eV) - 0.4927217E+00 ( 13.408eV) - 0.4807087E+00 ( 13.081eV) - 0.4756900E+00 ( 12.944eV) - 0.4674401E+00 ( 12.720eV) - 0.4548669E+00 ( 12.378eV) - 0.4404944E+00 ( 11.987eV) - 0.4250759E+00 ( 11.567eV) - 0.4245406E+00 ( 11.552eV) - 0.4047542E+00 ( 11.014eV) - 0.3792486E+00 ( 10.320eV) - 0.3680944E+00 ( 10.016eV) - 0.3612142E+00 ( 9.829eV) - 0.3392237E+00 ( 9.231eV) - 0.3312326E+00 ( 9.013eV) - 0.3282828E+00 ( 8.933eV) - 0.3072893E+00 ( 8.362eV) - 0.2947560E+00 ( 8.021eV) - 0.2937713E+00 ( 7.994eV) - 0.2864283E+00 ( 7.794eV) - 0.2645458E+00 ( 7.199eV) - 0.2375090E+00 ( 6.463eV) - 0.2119304E+00 ( 5.767eV) - 0.1931357E+00 ( 5.256eV) - 0.1817294E+00 ( 4.945eV) - 0.1687478E+00 ( 4.592eV) - 0.1648346E+00 ( 4.485eV) - 0.1171348E+00 ( 3.187eV) - -0.5608828E-01 ( -1.526eV) - -0.8293096E-01 ( -2.257eV) - -0.1133386E+00 ( -3.084eV) - -0.1429603E+00 ( -3.890eV) - -0.1518324E+00 ( -4.132eV) - -0.1699934E+00 ( -4.626eV) - -0.1700621E+00 ( -4.628eV) - -0.2359583E+00 ( -6.421eV) - -0.2373516E+00 ( -6.459eV) - -0.2817444E+00 ( -7.667eV) - -0.3191995E+00 ( -8.686eV) - -0.4075725E+00 ( -11.091eV) - - Total PSPW energy : -0.2087975342E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00585 -0.01586 0.02302 ) - 2 Si ( -0.00585 0.01586 -0.02302 ) - 3 Si ( -0.00356 -0.00975 0.03028 ) - 4 Si ( 0.00356 0.00975 -0.03028 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00986 0.00055 0.01009 ) - 7 Mg ( 0.00986 -0.00055 -0.01009 ) - 8 O ( 0.04010 0.03403 -0.01109 ) - 9 O ( -0.04010 -0.03403 0.01109 ) - 10 O ( -0.00907 0.03408 -0.02038 ) - 11 O ( 0.00907 -0.03408 0.02038 ) - 12 O ( 0.01761 -0.01284 0.03860 ) - 13 O ( -0.01761 0.01284 -0.03860 ) - 14 O ( -0.02631 -0.00980 0.02644 ) - 15 O ( 0.02631 0.00980 -0.02644 ) - 16 O ( -0.02519 0.03878 0.01534 ) - 17 O ( 0.02519 -0.03878 -0.01534 ) - 18 O ( 0.02696 0.00446 0.01157 ) - 19 O ( -0.02696 -0.00446 -0.01157 ) - 20 H ( -0.00233 -0.00902 -0.00680 ) - 21 H ( 0.00233 0.00902 0.00680 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.163873E+00 - |F|/nion = 0.780346E-02 - max|Fatom|= 0.537513E-01 ( 2.764eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.02884 0.03687 -0.05081 ) - ( 0.04705 -0.01073 -0.07229 ) - ( -0.05819 -0.06313 0.09113 ) - =================================================== - |S| = 0.16734E+00 - pressure = 0.172E-01 au - = 0.506E+01 Mbar - = 0.506E+03 GPa - = 0.499E+07 atm - - - dE/da = -0.03235 - dE/db = -0.01098 - dE/dc = 0.09757 - dE/dalpha = 0.71646 - dE/dbeta = 0.37758 - dE/dgamma = -0.30765 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224425E+00 - main loop : 0.562481E+01 - epilogue : 0.385909E-01 - total : 0.588783E+01 - cputime/step: 0.140620E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.337548E-01 0.843871E-02 - dot products : 0.343779E+00 0.859448E-01 - geodesic : 0.440369E-01 0.110092E-01 - ffm_dgemm : 0.137899E-01 0.344747E-02 - fmf_dgemm : 0.404286E-01 0.101072E-01 - m_diagonalize : 0.237513E-02 0.593781E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142288E-01 0.355721E-02 - local pseudopotentials : 0.467491E-02 0.116873E-02 - non-local pseudopotentials : 0.562520E+00 0.140630E+00 - hartree potentials : 0.611305E-03 0.152826E-03 - ion-ion interaction : 0.125521E+01 0.313803E+00 - structure factors : 0.321960E-01 0.804901E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.458539E-01 0.114635E-01 - queue fft : 0.184456E+00 0.461139E-01 - queue fft (serial) : 0.101456E+00 0.253640E-01 - queue fft (message passing): 0.684907E-01 0.171227E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 73 -208.79753421 -1.0D-03 0.42799 0.18389 0.00014 0.00042 5697.9 - ok ok - - Taking step in negative mode 1 eval=-2.3D+00 grad= 8.9D-02 step=-3.8D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969631936250 48.00000000000000 3.0368063750074725E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.097 0.348 > - a2=< -0.046 11.006 0.026 > - a3=< -1.348 -0.038 9.785 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.002 0.638 > - lattice: a= 6.657 b= 11.006 c= 9.877 - alpha= 90.054 beta= 94.844 gamma= 91.067 - omega= 720.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63017916 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087762451E+03 -0.26241E-03 0.55498E-01 - 20 -0.2087767509E+03 -0.56066E-05 0.18458E-04 - 30 -0.2087767625E+03 -0.15309E-06 0.33372E-06 - 40 -0.2087767629E+03 -0.38922E-08 0.77535E-08 - 50 -0.2087767629E+03 -0.99844E-09 0.95909E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:25:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087767629E+03 ( -0.99418E+01/ion) - total orbital energy: 0.2322666309E+02 ( 0.48389E+00/electron) - hartree energy : 0.4685312056E+02 ( 0.97611E+00/electron) - exc-corr energy : -0.5270394577E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2006031190E+03 ( -0.95525E+01/ion) - - kinetic (planewave) : 0.1487935556E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1469603591E+03 ( -0.30617E+01/electron) - V_nl (planewave) : -0.4156015142E+01 ( -0.86584E-01/electron) - V_Coul (planewave) : 0.9370624111E+02 ( 0.19522E+01/electron) - V_xc. (planewave) : -0.6815675936E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8439000735E+00 - - orbital energies: - 0.6307911E+00 ( 17.165eV) - 0.6092357E+00 ( 16.578eV) - 0.6047156E+00 ( 16.455eV) - 0.5781081E+00 ( 15.731eV) - 0.5719926E+00 ( 15.565eV) - 0.5558828E+00 ( 15.126eV) - 0.5339033E+00 ( 14.528eV) - 0.5086896E+00 ( 13.842eV) - 0.4951601E+00 ( 13.474eV) - 0.4940448E+00 ( 13.444eV) - 0.4792805E+00 ( 13.042eV) - 0.4727092E+00 ( 12.863eV) - 0.4675108E+00 ( 12.722eV) - 0.4549429E+00 ( 12.380eV) - 0.4401197E+00 ( 11.976eV) - 0.4245293E+00 ( 11.552eV) - 0.4239565E+00 ( 11.537eV) - 0.4091656E+00 ( 11.134eV) - 0.3799885E+00 ( 10.340eV) - 0.3692498E+00 ( 10.048eV) - 0.3648556E+00 ( 9.928eV) - 0.3371975E+00 ( 9.176eV) - 0.3280626E+00 ( 8.927eV) - 0.3264533E+00 ( 8.883eV) - 0.3077065E+00 ( 8.373eV) - 0.2945543E+00 ( 8.015eV) - 0.2934495E+00 ( 7.985eV) - 0.2894157E+00 ( 7.875eV) - 0.2644127E+00 ( 7.195eV) - 0.2358174E+00 ( 6.417eV) - 0.2118592E+00 ( 5.765eV) - 0.1959862E+00 ( 5.333eV) - 0.1815717E+00 ( 4.941eV) - 0.1649834E+00 ( 4.489eV) - 0.1631113E+00 ( 4.439eV) - 0.1134276E+00 ( 3.087eV) - -0.5386286E-01 ( -1.466eV) - -0.7876369E-01 ( -2.143eV) - -0.1107331E+00 ( -3.013eV) - -0.1431490E+00 ( -3.895eV) - -0.1490055E+00 ( -4.055eV) - -0.1711752E+00 ( -4.658eV) - -0.1752857E+00 ( -4.770eV) - -0.2319711E+00 ( -6.312eV) - -0.2414312E+00 ( -6.570eV) - -0.2817373E+00 ( -7.667eV) - -0.3170170E+00 ( -8.627eV) - -0.4093777E+00 ( -11.140eV) - - Total PSPW energy : -0.2087767629E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314597E+01 - main loop : 0.151831E+02 - epilogue : 0.367432E-01 - total : 0.183658E+02 - cputime/step: 0.150327E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124302E+00 0.123071E-02 - dot products : 0.285388E+01 0.282563E-01 - geodesic : 0.289350E+01 0.286485E-01 - ffm_dgemm : 0.554361E+00 0.548872E-02 - fmf_dgemm : 0.215903E+01 0.213765E-01 - m_diagonalize : 0.524457E-01 0.519264E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.361864E+00 0.358281E-02 - local pseudopotentials : 0.658035E-03 0.651520E-05 - non-local pseudopotentials : 0.350543E+01 0.347072E-01 - hartree potentials : 0.141234E-01 0.139836E-03 - ion-ion interaction : 0.149738E+01 0.148256E-01 - structure factors : 0.116787E+00 0.115631E-02 - phase factors : 0.548363E-04 0.542933E-06 - masking and packing : 0.515636E+00 0.510530E-02 - queue fft : 0.473769E+01 0.469078E-01 - queue fft (serial) : 0.258277E+01 0.255719E-01 - queue fft (message passing): 0.178865E+01 0.177094E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:25:56 2011 <<< - Line search: - step= 0.90 grad=-2.8D-02 hess= 5.7D-02 energy= -208.776763 mode=bracket - new step= 0.25 predicted energy= -208.801073 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:25:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.094 0.336 > - a2=< -0.044 11.003 0.020 > - a3=< -1.352 -0.046 9.801 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.004 c= 9.894 - alpha= 90.127 beta= 94.960 gamma= 91.034 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62965360 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:25:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087809791E+03 -0.14883E-03 0.29118E-01 - 20 -0.2087812615E+03 -0.31109E-05 0.10305E-04 - 30 -0.2087812679E+03 -0.86937E-07 0.19372E-06 - 40 -0.2087812681E+03 -0.22778E-08 0.47991E-08 - 50 -0.2087812681E+03 -0.85889E-09 0.40277E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087812681E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2321846997E+02 ( 0.48372E+00/electron) - hartree energy : 0.4717150018E+02 ( 0.98274E+00/electron) - exc-corr energy : -0.5270985841E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2002839414E+03 ( -0.95373E+01/ion) - - kinetic (planewave) : 0.1488413781E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1476395154E+03 ( -0.30758E+01/electron) - V_nl (planewave) : -0.4160831233E+01 ( -0.86684E-01/electron) - V_Coul (planewave) : 0.9434300036E+02 ( 0.19655E+01/electron) - V_xc. (planewave) : -0.6816556192E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8440052742E+00 - - orbital energies: - 0.6301260E+00 ( 17.147eV) - 0.6086745E+00 ( 16.563eV) - 0.6032217E+00 ( 16.415eV) - 0.5792439E+00 ( 15.762eV) - 0.5717454E+00 ( 15.558eV) - 0.5534030E+00 ( 15.059eV) - 0.5334965E+00 ( 14.517eV) - 0.5069768E+00 ( 13.796eV) - 0.4953003E+00 ( 13.478eV) - 0.4932150E+00 ( 13.421eV) - 0.4802952E+00 ( 13.070eV) - 0.4750577E+00 ( 12.927eV) - 0.4675560E+00 ( 12.723eV) - 0.4550356E+00 ( 12.382eV) - 0.4406358E+00 ( 11.990eV) - 0.4248243E+00 ( 11.560eV) - 0.4245897E+00 ( 11.554eV) - 0.4061383E+00 ( 11.052eV) - 0.3796171E+00 ( 10.330eV) - 0.3684594E+00 ( 10.026eV) - 0.3621987E+00 ( 9.856eV) - 0.3385119E+00 ( 9.211eV) - 0.3301422E+00 ( 8.984eV) - 0.3282526E+00 ( 8.932eV) - 0.3073675E+00 ( 8.364eV) - 0.2944566E+00 ( 8.013eV) - 0.2940172E+00 ( 8.001eV) - 0.2872064E+00 ( 7.815eV) - 0.2644919E+00 ( 7.197eV) - 0.2370763E+00 ( 6.451eV) - 0.2119750E+00 ( 5.768eV) - 0.1938941E+00 ( 5.276eV) - 0.1819194E+00 ( 4.950eV) - 0.1677357E+00 ( 4.564eV) - 0.1644625E+00 ( 4.475eV) - 0.1162144E+00 ( 3.162eV) - -0.5559251E-01 ( -1.513eV) - -0.8183367E-01 ( -2.227eV) - -0.1126846E+00 ( -3.066eV) - -0.1432893E+00 ( -3.899eV) - -0.1511313E+00 ( -4.113eV) - -0.1703449E+00 ( -4.635eV) - -0.1715824E+00 ( -4.669eV) - -0.2359003E+00 ( -6.419eV) - -0.2375345E+00 ( -6.464eV) - -0.2817865E+00 ( -7.668eV) - -0.3185599E+00 ( -8.669eV) - -0.4080597E+00 ( -11.104eV) - - Total PSPW energy : -0.2087812681E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311177E+01 - main loop : 0.152372E+02 - epilogue : 0.364089E-01 - total : 0.183854E+02 - cputime/step: 0.152372E+00 ( 100 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.123428E+00 0.123428E-02 - dot products : 0.289914E+01 0.289914E-01 - geodesic : 0.288661E+01 0.288661E-01 - ffm_dgemm : 0.542959E+00 0.542959E-02 - fmf_dgemm : 0.214882E+01 0.214882E-01 - m_diagonalize : 0.506155E-01 0.506155E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.357667E+00 0.357667E-02 - local pseudopotentials : 0.794172E-03 0.794172E-05 - non-local pseudopotentials : 0.363684E+01 0.363684E-01 - hartree potentials : 0.140200E-01 0.140200E-03 - ion-ion interaction : 0.150502E+01 0.150502E-01 - structure factors : 0.118201E+00 0.118201E-02 - phase factors : 0.631809E-04 0.631809E-06 - masking and packing : 0.499407E+00 0.499407E-02 - queue fft : 0.468090E+01 0.468090E-01 - queue fft (serial) : 0.255136E+01 0.255136E-01 - queue fft (message passing): 0.177176E+01 0.177176E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.148 beta= 94.993 gamma= 91.024 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62950290 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087909208E+03 -0.13150E-04 0.23747E-02 - 20 -0.2087909453E+03 -0.27612E-06 0.90298E-06 - 30 -0.2087909459E+03 -0.79898E-08 0.17548E-07 - 40 -0.2087909459E+03 -0.97482E-09 0.33546E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087909459E+03 ( -0.99424E+01/ion) - total orbital energy: 0.2321406328E+02 ( 0.48363E+00/electron) - hartree energy : 0.4727333258E+02 ( 0.98486E+00/electron) - exc-corr energy : -0.5271324543E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001887725E+03 ( -0.95328E+01/ion) - - kinetic (planewave) : 0.1488794625E+03 ( 0.31017E+01/electron) - V_local (planewave) : -0.1478665599E+03 ( -0.30806E+01/electron) - V_nl (planewave) : -0.4175163194E+01 ( -0.86983E-01/electron) - V_Coul (planewave) : 0.9454666516E+02 ( 0.19697E+01/electron) - V_xc. (planewave) : -0.6817034130E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440747777E+00 - - orbital energies: - 0.6300645E+00 ( 17.145eV) - 0.6084778E+00 ( 16.558eV) - 0.6028656E+00 ( 16.405eV) - 0.5795130E+00 ( 15.769eV) - 0.5716313E+00 ( 15.555eV) - 0.5525235E+00 ( 15.035eV) - 0.5334950E+00 ( 14.517eV) - 0.5063581E+00 ( 13.779eV) - 0.4954616E+00 ( 13.482eV) - 0.4928695E+00 ( 13.412eV) - 0.4806217E+00 ( 13.078eV) - 0.4756157E+00 ( 12.942eV) - 0.4675725E+00 ( 12.723eV) - 0.4551154E+00 ( 12.384eV) - 0.4405851E+00 ( 11.989eV) - 0.4249620E+00 ( 11.564eV) - 0.4245839E+00 ( 11.554eV) - 0.4050442E+00 ( 11.022eV) - 0.3794587E+00 ( 10.326eV) - 0.3680917E+00 ( 10.016eV) - 0.3615245E+00 ( 9.838eV) - 0.3390942E+00 ( 9.227eV) - 0.3308308E+00 ( 9.002eV) - 0.3282433E+00 ( 8.932eV) - 0.3072918E+00 ( 8.362eV) - 0.2945961E+00 ( 8.016eV) - 0.2938285E+00 ( 7.996eV) - 0.2865936E+00 ( 7.799eV) - 0.2646390E+00 ( 7.201eV) - 0.2374031E+00 ( 6.460eV) - 0.2119148E+00 ( 5.767eV) - 0.1933655E+00 ( 5.262eV) - 0.1818109E+00 ( 4.947eV) - 0.1685022E+00 ( 4.585eV) - 0.1646361E+00 ( 4.480eV) - 0.1169103E+00 ( 3.181eV) - -0.5597106E-01 ( -1.523eV) - -0.8266871E-01 ( -2.250eV) - -0.1131827E+00 ( -3.080eV) - -0.1430850E+00 ( -3.894eV) - -0.1516565E+00 ( -4.127eV) - -0.1701551E+00 ( -4.630eV) - -0.1704422E+00 ( -4.638eV) - -0.2363894E+00 ( -6.433eV) - -0.2369825E+00 ( -6.449eV) - -0.2817669E+00 ( -7.667eV) - -0.3190504E+00 ( -8.682eV) - -0.4077130E+00 ( -11.095eV) - - Total PSPW energy : -0.2087909459E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311517E+01 - main loop : 0.127116E+02 - epilogue : 0.411341E-01 - total : 0.158679E+02 - cputime/step: 0.155019E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101403E+00 0.123662E-02 - dot products : 0.240892E+01 0.293771E-01 - geodesic : 0.248475E+01 0.303018E-01 - ffm_dgemm : 0.459750E+00 0.560671E-02 - fmf_dgemm : 0.184772E+01 0.225332E-01 - m_diagonalize : 0.431702E-01 0.526466E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293216E+00 0.357580E-02 - local pseudopotentials : 0.596046E-03 0.726886E-05 - non-local pseudopotentials : 0.302281E+01 0.368635E-01 - hartree potentials : 0.114970E-01 0.140208E-03 - ion-ion interaction : 0.120712E+01 0.147210E-01 - structure factors : 0.938542E-01 0.114456E-02 - phase factors : 0.610352E-04 0.744331E-06 - masking and packing : 0.417580E+00 0.509244E-02 - queue fft : 0.386702E+01 0.471588E-01 - queue fft (serial) : 0.210398E+01 0.256583E-01 - queue fft (message passing): 0.146982E+01 0.179246E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.049 9.809 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.902 - alpha= 90.162 beta= 95.015 gamma= 91.018 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62940235 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087994668E+03 -0.62518E-05 0.10894E-02 - 20 -0.2087994787E+03 -0.14001E-06 0.39941E-06 - 30 -0.2087994790E+03 -0.37921E-08 0.82541E-08 - 40 -0.2087994790E+03 -0.89787E-09 0.99287E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:26:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087994790E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321161427E+02 ( 0.48358E+00/electron) - hartree energy : 0.4734493383E+02 ( 0.98635E+00/electron) - exc-corr energy : -0.5271611984E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2001243750E+03 ( -0.95297E+01/ion) - - kinetic (planewave) : 0.1489129017E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1480282887E+03 ( -0.30839E+01/electron) - V_nl (planewave) : -0.4188530886E+01 ( -0.87261E-01/electron) - V_Coul (planewave) : 0.9468986766E+02 ( 0.19727E+01/electron) - V_xc. (planewave) : -0.6817433550E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441262376E+00 - - orbital energies: - 0.6301082E+00 ( 17.146eV) - 0.6082182E+00 ( 16.551eV) - 0.6026598E+00 ( 16.399eV) - 0.5797267E+00 ( 15.775eV) - 0.5716057E+00 ( 15.554eV) - 0.5520421E+00 ( 15.022eV) - 0.5337320E+00 ( 14.524eV) - 0.5060849E+00 ( 13.771eV) - 0.4953637E+00 ( 13.480eV) - 0.4926374E+00 ( 13.405eV) - 0.4808485E+00 ( 13.085eV) - 0.4759511E+00 ( 12.951eV) - 0.4674227E+00 ( 12.719eV) - 0.4548656E+00 ( 12.378eV) - 0.4404136E+00 ( 11.984eV) - 0.4251604E+00 ( 11.569eV) - 0.4243913E+00 ( 11.548eV) - 0.4044696E+00 ( 11.006eV) - 0.3791977E+00 ( 10.319eV) - 0.3679675E+00 ( 10.013eV) - 0.3610090E+00 ( 9.824eV) - 0.3394241E+00 ( 9.236eV) - 0.3314851E+00 ( 9.020eV) - 0.3283455E+00 ( 8.935eV) - 0.3072710E+00 ( 8.361eV) - 0.2946138E+00 ( 8.017eV) - 0.2937769E+00 ( 7.994eV) - 0.2862352E+00 ( 7.789eV) - 0.2645715E+00 ( 7.199eV) - 0.2375682E+00 ( 6.465eV) - 0.2119436E+00 ( 5.767eV) - 0.1929810E+00 ( 5.251eV) - 0.1816994E+00 ( 4.944eV) - 0.1690353E+00 ( 4.600eV) - 0.1649111E+00 ( 4.487eV) - 0.1173380E+00 ( 3.193eV) - -0.5620890E-01 ( -1.530eV) - -0.8322093E-01 ( -2.265eV) - -0.1135041E+00 ( -3.089eV) - -0.1428485E+00 ( -3.887eV) - -0.1520014E+00 ( -4.136eV) - -0.1695947E+00 ( -4.615eV) - -0.1700092E+00 ( -4.626eV) - -0.2356113E+00 ( -6.411eV) - -0.2377090E+00 ( -6.468eV) - -0.2817411E+00 ( -7.667eV) - -0.3193605E+00 ( -8.690eV) - -0.4074588E+00 ( -11.088eV) - - Total PSPW energy : -0.2087994790E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315432E+01 - main loop : 0.120105E+02 - epilogue : 0.375690E-01 - total : 0.152024E+02 - cputime/step: 0.153981E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.973201E-01 0.124769E-02 - dot products : 0.227436E+01 0.291585E-01 - geodesic : 0.227213E+01 0.291299E-01 - ffm_dgemm : 0.430840E+00 0.552359E-02 - fmf_dgemm : 0.169930E+01 0.217859E-01 - m_diagonalize : 0.407608E-01 0.522574E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279417E+00 0.358227E-02 - local pseudopotentials : 0.694036E-03 0.889790E-05 - non-local pseudopotentials : 0.284990E+01 0.365372E-01 - hartree potentials : 0.111425E-01 0.142852E-03 - ion-ion interaction : 0.120061E+01 0.153924E-01 - structure factors : 0.938067E-01 0.120265E-02 - phase factors : 0.598431E-04 0.767219E-06 - masking and packing : 0.396882E+00 0.508823E-02 - queue fft : 0.368853E+01 0.472889E-01 - queue fft (serial) : 0.200229E+01 0.256704E-01 - queue fft (message passing): 0.140181E+01 0.179719E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:26:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:26:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.002 0.017 > - a3=< -1.355 -0.051 9.812 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.906 - alpha= 90.176 beta= 95.037 gamma= 91.011 - omega= 721.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62930175 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:26:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087956514E+03 -0.50362E-05 0.10577E-02 - 20 -0.2087956612E+03 -0.10733E-06 0.35384E-06 - 30 -0.2087956614E+03 -0.32365E-08 0.65493E-08 - 40 -0.2087956614E+03 -0.81957E-09 0.94128E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087956614E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321024116E+02 ( 0.48355E+00/electron) - hartree energy : 0.4740517469E+02 ( 0.98761E+00/electron) - exc-corr energy : -0.5271643193E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2000592153E+03 ( -0.95266E+01/ion) - - kinetic (planewave) : 0.1489135560E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1481557572E+03 ( -0.30866E+01/electron) - V_nl (planewave) : -0.4182987543E+01 ( -0.87146E-01/electron) - V_Coul (planewave) : 0.9481034939E+02 ( 0.19752E+01/electron) - V_xc. (planewave) : -0.6817491941E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441361432E+00 - - orbital energies: - 0.6300502E+00 ( 17.145eV) - 0.6081572E+00 ( 16.549eV) - 0.6024105E+00 ( 16.393eV) - 0.5798562E+00 ( 15.779eV) - 0.5715748E+00 ( 15.553eV) - 0.5515241E+00 ( 15.008eV) - 0.5337984E+00 ( 14.526eV) - 0.5058996E+00 ( 13.766eV) - 0.4955106E+00 ( 13.484eV) - 0.4925041E+00 ( 13.402eV) - 0.4811707E+00 ( 13.093eV) - 0.4763804E+00 ( 12.963eV) - 0.4674198E+00 ( 12.719eV) - 0.4548923E+00 ( 12.378eV) - 0.4405679E+00 ( 11.989eV) - 0.4253876E+00 ( 11.575eV) - 0.4244339E+00 ( 11.550eV) - 0.4039398E+00 ( 10.992eV) - 0.3791356E+00 ( 10.317eV) - 0.3678543E+00 ( 10.010eV) - 0.3604748E+00 ( 9.809eV) - 0.3397935E+00 ( 9.246eV) - 0.3320996E+00 ( 9.037eV) - 0.3284208E+00 ( 8.937eV) - 0.3072727E+00 ( 8.361eV) - 0.2947693E+00 ( 8.021eV) - 0.2936949E+00 ( 7.992eV) - 0.2857820E+00 ( 7.777eV) - 0.2646114E+00 ( 7.200eV) - 0.2377647E+00 ( 6.470eV) - 0.2119391E+00 ( 5.767eV) - 0.1925744E+00 ( 5.240eV) - 0.1816520E+00 ( 4.943eV) - 0.1695840E+00 ( 4.615eV) - 0.1651253E+00 ( 4.493eV) - 0.1178187E+00 ( 3.206eV) - -0.5656586E-01 ( -1.539eV) - -0.8385045E-01 ( -2.282eV) - -0.1139030E+00 ( -3.099eV) - -0.1427208E+00 ( -3.884eV) - -0.1524499E+00 ( -4.148eV) - -0.1688945E+00 ( -4.596eV) - -0.1700187E+00 ( -4.626eV) - -0.2348922E+00 ( -6.392eV) - -0.2385455E+00 ( -6.491eV) - -0.2817815E+00 ( -7.668eV) - -0.3197996E+00 ( -8.702eV) - -0.4073027E+00 ( -11.083eV) - - Total PSPW energy : -0.2087956614E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310829E+01 - main loop : 0.120193E+02 - epilogue : 0.366230E-01 - total : 0.151642E+02 - cputime/step: 0.154094E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.974536E-01 0.124941E-02 - dot products : 0.226996E+01 0.291021E-01 - geodesic : 0.228446E+01 0.292880E-01 - ffm_dgemm : 0.428047E+00 0.548778E-02 - fmf_dgemm : 0.170426E+01 0.218495E-01 - m_diagonalize : 0.398524E-01 0.510928E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279599E+00 0.358461E-02 - local pseudopotentials : 0.571966E-03 0.733290E-05 - non-local pseudopotentials : 0.284717E+01 0.365022E-01 - hartree potentials : 0.112336E-01 0.144020E-03 - ion-ion interaction : 0.119617E+01 0.153355E-01 - structure factors : 0.933807E-01 0.119719E-02 - phase factors : 0.569820E-04 0.730539E-06 - masking and packing : 0.395579E+00 0.507153E-02 - queue fft : 0.369185E+01 0.473315E-01 - queue fft (serial) : 0.200531E+01 0.257091E-01 - queue fft (message passing): 0.140069E+01 0.179575E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:01 2011 <<< -warning: line search wanted E= -208.801073 found E= -208.781268 Flipped sign to alpha=-0.06 - - -------- - Step 74 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.00843018 5.31215364 3.08493971 - 2 Si 14.0000 4.23663676 5.54798802 7.07184517 - 3 Si 14.0000 1.21197014 9.71177571 4.25133772 - 4 Si 14.0000 4.03309680 1.14836596 5.90544715 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90815426 7.73495875 8.85965057 - 7 Mg 12.0000 4.33691268 3.12518291 1.29713431 - 8 O 8.0000 0.57077868 8.22883592 1.76438124 - 9 O 8.0000 4.67428825 2.63130574 8.39240364 - 10 O 8.0000 3.52698450 6.77969717 4.01239418 - 11 O 8.0000 1.71808244 4.08044450 6.14439070 - 12 O 8.0000 1.55223176 4.55486722 0.30264157 - 13 O 8.0000 3.69283518 6.30527444 9.85414331 - 14 O 8.0000 1.86907022 1.33327445 2.55572837 - 15 O 8.0000 3.37599672 9.52686722 7.60105651 - 16 O 8.0000 4.84544334 10.44375008 3.50323329 - 17 O 8.0000 0.39962359 0.41639158 6.65355159 - 18 O 8.0000 -0.05899530 7.29980290 5.79197038 - 19 O 8.0000 5.30406224 3.56033877 4.36481449 - 20 H 1.0000 4.76176518 7.84022389 2.95361277 - 21 H 1.0000 0.48330175 3.01991777 7.20317211 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.049 9.809 > - a= 6.651 b= 11.002 c= 9.902 - alpha= 90.162 beta= 95.015 gamma= 91.018 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.049 9.809 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.902 - alpha= 90.162 beta= 95.015 gamma= 91.018 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62940235 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087994690E+03 -0.50420E-05 0.10579E-02 - 20 -0.2087994787E+03 -0.10630E-06 0.35337E-06 - 30 -0.2087994790E+03 -0.30902E-08 0.63689E-08 - 40 -0.2087994790E+03 -0.76862E-09 0.88848E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087994790E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321160738E+02 ( 0.48358E+00/electron) - hartree energy : 0.4734492619E+02 ( 0.98635E+00/electron) - exc-corr energy : -0.5271611859E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2001243750E+03 ( -0.95297E+01/ion) - - kinetic (planewave) : 0.1489128897E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1480282906E+03 ( -0.30839E+01/electron) - V_nl (planewave) : -0.4188510547E+01 ( -0.87261E-01/electron) - V_Coul (planewave) : 0.9468985237E+02 ( 0.19727E+01/electron) - V_xc. (planewave) : -0.6817433348E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441262712E+00 - - orbital energies: - 0.6301084E+00 ( 17.146eV) - 0.6082182E+00 ( 16.551eV) - 0.6026598E+00 ( 16.399eV) - 0.5797269E+00 ( 15.775eV) - 0.5716055E+00 ( 15.554eV) - 0.5520420E+00 ( 15.022eV) - 0.5337321E+00 ( 14.524eV) - 0.5060849E+00 ( 13.771eV) - 0.4953639E+00 ( 13.480eV) - 0.4926375E+00 ( 13.405eV) - 0.4808482E+00 ( 13.085eV) - 0.4759511E+00 ( 12.951eV) - 0.4674228E+00 ( 12.719eV) - 0.4548656E+00 ( 12.378eV) - 0.4404135E+00 ( 11.984eV) - 0.4251604E+00 ( 11.569eV) - 0.4243912E+00 ( 11.548eV) - 0.4044693E+00 ( 11.006eV) - 0.3791974E+00 ( 10.319eV) - 0.3679675E+00 ( 10.013eV) - 0.3610092E+00 ( 9.824eV) - 0.3394239E+00 ( 9.236eV) - 0.3314850E+00 ( 9.020eV) - 0.3283455E+00 ( 8.935eV) - 0.3072708E+00 ( 8.361eV) - 0.2946135E+00 ( 8.017eV) - 0.2937768E+00 ( 7.994eV) - 0.2862351E+00 ( 7.789eV) - 0.2645714E+00 ( 7.199eV) - 0.2375679E+00 ( 6.465eV) - 0.2119437E+00 ( 5.767eV) - 0.1929809E+00 ( 5.251eV) - 0.1816992E+00 ( 4.944eV) - 0.1690353E+00 ( 4.600eV) - 0.1649111E+00 ( 4.487eV) - 0.1173378E+00 ( 3.193eV) - -0.5620843E-01 ( -1.530eV) - -0.8322090E-01 ( -2.265eV) - -0.1135039E+00 ( -3.089eV) - -0.1428487E+00 ( -3.887eV) - -0.1520018E+00 ( -4.136eV) - -0.1695951E+00 ( -4.615eV) - -0.1700091E+00 ( -4.626eV) - -0.2356112E+00 ( -6.411eV) - -0.2377091E+00 ( -6.468eV) - -0.2817413E+00 ( -7.667eV) - -0.3193611E+00 ( -8.690eV) - -0.4074590E+00 ( -11.088eV) - - Total PSPW energy : -0.2087994790E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00624 -0.01604 0.02401 ) - 2 Si ( -0.00624 0.01604 -0.02401 ) - 3 Si ( -0.00360 -0.01047 0.03131 ) - 4 Si ( 0.00360 0.01047 -0.03131 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00973 0.00040 0.00990 ) - 7 Mg ( 0.00973 -0.00040 -0.00990 ) - 8 O ( 0.04410 0.03857 -0.01289 ) - 9 O ( -0.04410 -0.03857 0.01289 ) - 10 O ( -0.00922 0.03481 -0.02005 ) - 11 O ( 0.00922 -0.03481 0.02005 ) - 12 O ( 0.01907 -0.01300 0.03877 ) - 13 O ( -0.01907 0.01300 -0.03877 ) - 14 O ( -0.02529 -0.00969 0.02543 ) - 15 O ( 0.02529 0.00969 -0.02543 ) - 16 O ( -0.02832 0.03898 0.01655 ) - 17 O ( 0.02832 -0.03898 -0.01655 ) - 18 O ( 0.02637 0.00401 0.01328 ) - 19 O ( -0.02637 -0.00401 -0.01328 ) - 20 H ( -0.00243 -0.00932 -0.00657 ) - 21 H ( 0.00243 0.00932 0.00657 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.170301E+00 - |F|/nion = 0.810959E-02 - max|Fatom|= 0.599895E-01 ( 3.085eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.03013 0.03573 -0.05041 ) - ( 0.04541 -0.01243 -0.07106 ) - ( -0.05783 -0.06210 0.09035 ) - =================================================== - |S| = 0.16539E+00 - pressure = 0.159E-01 au - = 0.469E+01 Mbar - = 0.469E+03 GPa - = 0.463E+07 atm - - - dE/da = -0.03359 - dE/db = -0.01267 - dE/dc = 0.09675 - dE/dalpha = 0.70430 - dE/dbeta = 0.37474 - dE/dgamma = -0.29658 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309620E+01 - main loop : 0.166194E+02 - epilogue : 0.383589E-01 - total : 0.197539E+02 - cputime/step: 0.215836E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.123119E+00 0.159895E-02 - dot products : 0.245975E+01 0.319449E-01 - geodesic : 0.226066E+01 0.293593E-01 - ffm_dgemm : 0.431314E+00 0.560148E-02 - fmf_dgemm : 0.169951E+01 0.220715E-01 - m_diagonalize : 0.401156E-01 0.520982E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275610E+00 0.357935E-02 - local pseudopotentials : 0.506306E-02 0.657540E-04 - non-local pseudopotentials : 0.312668E+01 0.406062E-01 - hartree potentials : 0.110643E-01 0.143692E-03 - ion-ion interaction : 0.215793E+01 0.280250E-01 - structure factors : 0.110187E+00 0.143100E-02 - phase factors : 0.638962E-04 0.829821E-06 - masking and packing : 0.407579E+00 0.529323E-02 - queue fft : 0.364904E+01 0.473902E-01 - queue fft (serial) : 0.197980E+01 0.257117E-01 - queue fft (message passing): 0.138687E+01 0.180113E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:21 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 74 -208.79947896 -1.9D-03 0.43041 0.19059 0.00033 0.00159 5800.7 - ok ok - - Taking step in negative mode 1 eval=-2.5D+00 grad= 8.3D-02 step=-3.4D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99948684766171 48.00000000000000 5.1315233828574947E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.650 -0.100 0.362 > - a2=< -0.048 11.007 0.031 > - a3=< -1.344 -0.029 9.775 > - reciprocal: b1=< 0.938 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.035 -0.002 0.638 > - lattice: a= 6.661 b= 11.007 c= 9.867 - alpha= 89.973 beta= 94.705 gamma= 91.103 - omega= 720.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63060350 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087772017E+03 -0.81345E-03 0.16665E+00 - 20 -0.2087787550E+03 -0.18160E-04 0.57526E-04 - 30 -0.2087787922E+03 -0.48753E-06 0.11163E-05 - 40 -0.2087787933E+03 -0.12470E-07 0.25721E-07 - 50 -0.2087787934E+03 -0.76561E-09 0.64588E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:27:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087787934E+03 ( -0.99418E+01/ion) - total orbital energy: 0.2321718418E+02 ( 0.48369E+00/electron) - hartree energy : 0.4665937384E+02 ( 0.97207E+00/electron) - exc-corr energy : -0.5269499054E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2007863977E+03 ( -0.95613E+01/ion) - - kinetic (planewave) : 0.1487541583E+03 ( 0.30990E+01/electron) - V_local (planewave) : -0.1465547284E+03 ( -0.30532E+01/electron) - V_nl (planewave) : -0.4156208911E+01 ( -0.86588E-01/electron) - V_Coul (planewave) : 0.9331874769E+02 ( 0.19441E+01/electron) - V_xc. (planewave) : -0.6814478453E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8439224527E+00 - - orbital energies: - 0.6314541E+00 ( 17.183eV) - 0.6102850E+00 ( 16.607eV) - 0.6062550E+00 ( 16.497eV) - 0.5768228E+00 ( 15.696eV) - 0.5727375E+00 ( 15.585eV) - 0.5586513E+00 ( 15.202eV) - 0.5340297E+00 ( 14.532eV) - 0.5101695E+00 ( 13.883eV) - 0.4947797E+00 ( 13.464eV) - 0.4936256E+00 ( 13.432eV) - 0.4777615E+00 ( 13.001eV) - 0.4700777E+00 ( 12.792eV) - 0.4675428E+00 ( 12.723eV) - 0.4551493E+00 ( 12.385eV) - 0.4392502E+00 ( 11.953eV) - 0.4245365E+00 ( 11.552eV) - 0.4235255E+00 ( 11.525eV) - 0.4119361E+00 ( 11.209eV) - 0.3804475E+00 ( 10.353eV) - 0.3699128E+00 ( 10.066eV) - 0.3663000E+00 ( 9.968eV) - 0.3359929E+00 ( 9.143eV) - 0.3274913E+00 ( 8.912eV) - 0.3226278E+00 ( 8.779eV) - 0.3078793E+00 ( 8.378eV) - 0.2938239E+00 ( 7.995eV) - 0.2933573E+00 ( 7.983eV) - 0.2902623E+00 ( 7.899eV) - 0.2637696E+00 ( 7.178eV) - 0.2338297E+00 ( 6.363eV) - 0.2112804E+00 ( 5.749eV) - 0.1971298E+00 ( 5.364eV) - 0.1806704E+00 ( 4.916eV) - 0.1624211E+00 ( 4.420eV) - 0.1618000E+00 ( 4.403eV) - 0.1114513E+00 ( 3.033eV) - -0.5292080E-01 ( -1.440eV) - -0.7599753E-01 ( -2.068eV) - -0.1090522E+00 ( -2.967eV) - -0.1419437E+00 ( -3.863eV) - -0.1466246E+00 ( -3.990eV) - -0.1725323E+00 ( -4.695eV) - -0.1783681E+00 ( -4.854eV) - -0.2292517E+00 ( -6.238eV) - -0.2458887E+00 ( -6.691eV) - -0.2817480E+00 ( -7.667eV) - -0.3155764E+00 ( -8.587eV) - -0.4105411E+00 ( -11.171eV) - - Total PSPW energy : -0.2087787934E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312821E+01 - main loop : 0.167494E+02 - epilogue : 0.365610E-01 - total : 0.199142E+02 - cputime/step: 0.152267E+00 ( 110 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.133866E+00 0.121697E-02 - dot products : 0.327497E+01 0.297724E-01 - geodesic : 0.337724E+01 0.307022E-01 - ffm_dgemm : 0.606255E+00 0.551141E-02 - fmf_dgemm : 0.238137E+01 0.216488E-01 - m_diagonalize : 0.562701E-01 0.511547E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.392531E+00 0.356847E-02 - local pseudopotentials : 0.694036E-03 0.630942E-05 - non-local pseudopotentials : 0.394151E+01 0.358320E-01 - hartree potentials : 0.151870E-01 0.138064E-03 - ion-ion interaction : 0.150013E+01 0.136375E-01 - structure factors : 0.122193E+00 0.111085E-02 - phase factors : 0.669956E-04 0.609051E-06 - masking and packing : 0.542292E+00 0.492993E-02 - queue fft : 0.514895E+01 0.468086E-01 - queue fft (serial) : 0.280497E+01 0.254997E-01 - queue fft (message passing): 0.194674E+01 0.176977E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:27:40 2011 <<< - Line search: - step= 1.00 grad=-4.7D-02 hess= 6.8D-02 energy= -208.778793 mode=bracket - new step= 0.35 predicted energy= -208.807612 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:27:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990859734832 48.00000000000000 9.1402651676730784E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.096 0.341 > - a2=< -0.044 11.004 0.023 > - a3=< -1.351 -0.042 9.797 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.004 > - b3=< -0.033 -0.001 0.637 > - lattice: a= 6.654 b= 11.004 c= 9.890 - alpha= 90.097 beta= 94.907 gamma= 91.047 - omega= 721.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62981898 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:27:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087810207E+03 -0.35795E-03 0.71447E-01 - 20 -0.2087816969E+03 -0.77296E-05 0.25076E-04 - 30 -0.2087817129E+03 -0.21821E-06 0.49384E-06 - 40 -0.2087817135E+03 -0.61847E-08 0.12704E-07 - 50 -0.2087817135E+03 -0.63012E-09 0.24244E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087817135E+03 ( -0.99420E+01/ion) - total orbital energy: 0.2321632039E+02 ( 0.48367E+00/electron) - hartree energy : 0.4708548328E+02 ( 0.98095E+00/electron) - exc-corr energy : -0.5270631835E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2003670582E+03 ( -0.95413E+01/ion) - - kinetic (planewave) : 0.1488184107E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1474529761E+03 ( -0.30719E+01/electron) - V_nl (planewave) : -0.4159254779E+01 ( -0.86651E-01/electron) - V_Coul (planewave) : 0.9417096656E+02 ( 0.19619E+01/electron) - V_xc. (planewave) : -0.6816082600E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8439956435E+00 - - orbital energies: - 0.6301741E+00 ( 17.148eV) - 0.6087289E+00 ( 16.564eV) - 0.6037053E+00 ( 16.428eV) - 0.5787882E+00 ( 15.750eV) - 0.5720123E+00 ( 15.565eV) - 0.5546011E+00 ( 15.092eV) - 0.5333920E+00 ( 14.514eV) - 0.5072541E+00 ( 13.803eV) - 0.4950598E+00 ( 13.471eV) - 0.4935563E+00 ( 13.430eV) - 0.4797544E+00 ( 13.055eV) - 0.4740765E+00 ( 12.900eV) - 0.4675767E+00 ( 12.724eV) - 0.4551976E+00 ( 12.387eV) - 0.4403637E+00 ( 11.983eV) - 0.4245680E+00 ( 11.553eV) - 0.4245073E+00 ( 11.552eV) - 0.4071732E+00 ( 11.080eV) - 0.3798090E+00 ( 10.335eV) - 0.3686719E+00 ( 10.032eV) - 0.3628670E+00 ( 9.874eV) - 0.3378887E+00 ( 9.194eV) - 0.3287293E+00 ( 8.945eV) - 0.3279641E+00 ( 8.924eV) - 0.3074148E+00 ( 8.365eV) - 0.2942748E+00 ( 8.008eV) - 0.2939541E+00 ( 7.999eV) - 0.2878538E+00 ( 7.833eV) - 0.2643085E+00 ( 7.192eV) - 0.2364686E+00 ( 6.435eV) - 0.2118442E+00 ( 5.765eV) - 0.1944230E+00 ( 5.291eV) - 0.1818186E+00 ( 4.948eV) - 0.1667113E+00 ( 4.536eV) - 0.1640486E+00 ( 4.464eV) - 0.1154384E+00 ( 3.141eV) - -0.5518901E-01 ( -1.502eV) - -0.8070743E-01 ( -2.196eV) - -0.1120093E+00 ( -3.048eV) - -0.1432752E+00 ( -3.899eV) - -0.1502295E+00 ( -4.088eV) - -0.1706315E+00 ( -4.643eV) - -0.1728931E+00 ( -4.705eV) - -0.2346415E+00 ( -6.385eV) - -0.2392674E+00 ( -6.511eV) - -0.2817683E+00 ( -7.667eV) - -0.3177854E+00 ( -8.647eV) - -0.4084204E+00 ( -11.114eV) - - Total PSPW energy : -0.2087817135E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314006E+01 - main loop : 0.161851E+02 - epilogue : 0.364411E-01 - total : 0.193616E+02 - cputime/step: 0.152690E+00 ( 106 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.132726E+00 0.125214E-02 - dot products : 0.303031E+01 0.285878E-01 - geodesic : 0.323299E+01 0.304999E-01 - ffm_dgemm : 0.599160E+00 0.565246E-02 - fmf_dgemm : 0.239110E+01 0.225576E-01 - m_diagonalize : 0.551069E-01 0.519876E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.380982E+00 0.359417E-02 - local pseudopotentials : 0.771046E-03 0.727402E-05 - non-local pseudopotentials : 0.371563E+01 0.350531E-01 - hartree potentials : 0.139389E-01 0.131499E-03 - ion-ion interaction : 0.149876E+01 0.141392E-01 - structure factors : 0.116414E+00 0.109824E-02 - phase factors : 0.600815E-04 0.566806E-06 - masking and packing : 0.569088E+00 0.536876E-02 - queue fft : 0.508552E+01 0.479766E-01 - queue fft (serial) : 0.274431E+01 0.258898E-01 - queue fft (message passing): 0.196916E+01 0.185770E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.048 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.146 beta= 94.988 gamma= 91.025 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62950650 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087912420E+03 -0.59880E-04 0.11254E-01 - 20 -0.2087913528E+03 -0.12483E-05 0.41399E-05 - 30 -0.2087913555E+03 -0.36787E-07 0.82980E-07 - 40 -0.2087913555E+03 -0.10521E-08 0.21004E-08 - 50 -0.2087913555E+03 -0.61185E-09 0.30113E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087913555E+03 ( -0.99424E+01/ion) - total orbital energy: 0.2321279663E+02 ( 0.48360E+00/electron) - hartree energy : 0.4727479724E+02 ( 0.98489E+00/electron) - exc-corr energy : -0.5271276686E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001863522E+03 ( -0.95327E+01/ion) - - kinetic (planewave) : 0.1488773567E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1478690756E+03 ( -0.30806E+01/electron) - V_nl (planewave) : -0.4175314752E+01 ( -0.86986E-01/electron) - V_Coul (planewave) : 0.9454959448E+02 ( 0.19698E+01/electron) - V_xc. (planewave) : -0.6816976417E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440810803E+00 - - orbital energies: - 0.6300450E+00 ( 17.145eV) - 0.6084555E+00 ( 16.557eV) - 0.6028872E+00 ( 16.406eV) - 0.5794865E+00 ( 15.769eV) - 0.5716707E+00 ( 15.556eV) - 0.5526442E+00 ( 15.038eV) - 0.5334213E+00 ( 14.515eV) - 0.5063065E+00 ( 13.777eV) - 0.4954033E+00 ( 13.481eV) - 0.4928474E+00 ( 13.411eV) - 0.4805667E+00 ( 13.077eV) - 0.4755225E+00 ( 12.940eV) - 0.4675825E+00 ( 12.724eV) - 0.4551461E+00 ( 12.385eV) - 0.4405551E+00 ( 11.988eV) - 0.4249496E+00 ( 11.564eV) - 0.4245870E+00 ( 11.554eV) - 0.4050901E+00 ( 11.023eV) - 0.3794760E+00 ( 10.326eV) - 0.3680889E+00 ( 10.016eV) - 0.3615123E+00 ( 9.837eV) - 0.3390243E+00 ( 9.225eV) - 0.3307365E+00 ( 9.000eV) - 0.3281845E+00 ( 8.930eV) - 0.3072782E+00 ( 8.362eV) - 0.2946192E+00 ( 8.017eV) - 0.2937808E+00 ( 7.994eV) - 0.2865995E+00 ( 7.799eV) - 0.2646007E+00 ( 7.200eV) - 0.2373410E+00 ( 6.458eV) - 0.2118952E+00 ( 5.766eV) - 0.1933438E+00 ( 5.261eV) - 0.1818119E+00 ( 4.947eV) - 0.1684550E+00 ( 4.584eV) - 0.1646418E+00 ( 4.480eV) - 0.1169149E+00 ( 3.181eV) - -0.5599461E-01 ( -1.524eV) - -0.8261228E-01 ( -2.248eV) - -0.1131560E+00 ( -3.079eV) - -0.1430899E+00 ( -3.894eV) - -0.1515865E+00 ( -4.125eV) - -0.1701725E+00 ( -4.631eV) - -0.1705007E+00 ( -4.640eV) - -0.2365487E+00 ( -6.437eV) - -0.2369514E+00 ( -6.448eV) - -0.2817675E+00 ( -7.667eV) - -0.3189773E+00 ( -8.680eV) - -0.4077162E+00 ( -11.095eV) - - Total PSPW energy : -0.2087913555E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311371E+01 - main loop : 0.145666E+02 - epilogue : 0.366840E-01 - total : 0.177170E+02 - cputime/step: 0.154964E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116745E+00 0.124196E-02 - dot products : 0.270952E+01 0.288247E-01 - geodesic : 0.269251E+01 0.286437E-01 - ffm_dgemm : 0.519196E+00 0.552336E-02 - fmf_dgemm : 0.209552E+01 0.222928E-01 - m_diagonalize : 0.488689E-01 0.519882E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336322E+00 0.357789E-02 - local pseudopotentials : 0.606060E-03 0.644745E-05 - non-local pseudopotentials : 0.353069E+01 0.375605E-01 - hartree potentials : 0.133147E-01 0.141646E-03 - ion-ion interaction : 0.150019E+01 0.159595E-01 - structure factors : 0.113605E+00 0.120856E-02 - phase factors : 0.610352E-04 0.649310E-06 - masking and packing : 0.469230E+00 0.499181E-02 - queue fft : 0.440990E+01 0.469138E-01 - queue fft (serial) : 0.240458E+01 0.255807E-01 - queue fft (message passing): 0.167108E+01 0.177774E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.092 0.327 > - a2=< -0.042 11.002 0.017 > - a3=< -1.355 -0.051 9.812 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.031 -0.001 0.636 > - lattice: a= 6.650 b= 11.002 c= 9.905 - alpha= 90.179 beta= 95.042 gamma= 91.010 - omega= 721.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62929822 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087951669E+03 -0.27365E-04 0.50658E-02 - 20 -0.2087952181E+03 -0.59174E-06 0.18106E-05 - 30 -0.2087952193E+03 -0.17116E-07 0.37532E-07 - 40 -0.2087952193E+03 -0.85299E-09 0.85438E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087952193E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2321153336E+02 ( 0.48357E+00/electron) - hartree energy : 0.4740381582E+02 ( 0.98758E+00/electron) - exc-corr energy : -0.5271691206E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2000615228E+03 ( -0.95267E+01/ion) - - kinetic (planewave) : 0.1489157491E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1481535485E+03 ( -0.30865E+01/electron) - V_nl (planewave) : -0.4182800919E+01 ( -0.87142E-01/electron) - V_Coul (planewave) : 0.9480763165E+02 ( 0.19752E+01/electron) - V_xc. (planewave) : -0.6817549798E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441297613E+00 - - orbital energies: - 0.6300731E+00 ( 17.145eV) - 0.6081865E+00 ( 16.550eV) - 0.6023911E+00 ( 16.392eV) - 0.5798809E+00 ( 15.779eV) - 0.5715398E+00 ( 15.553eV) - 0.5514029E+00 ( 15.005eV) - 0.5338828E+00 ( 14.528eV) - 0.5059558E+00 ( 13.768eV) - 0.4955734E+00 ( 13.485eV) - 0.4925208E+00 ( 13.402eV) - 0.4812280E+00 ( 13.095eV) - 0.4764714E+00 ( 12.966eV) - 0.4674048E+00 ( 12.719eV) - 0.4548620E+00 ( 12.378eV) - 0.4405950E+00 ( 11.989eV) - 0.4254030E+00 ( 11.576eV) - 0.4244314E+00 ( 11.549eV) - 0.4038934E+00 ( 10.991eV) - 0.3791203E+00 ( 10.316eV) - 0.3678586E+00 ( 10.010eV) - 0.3604852E+00 ( 9.809eV) - 0.3398694E+00 ( 9.248eV) - 0.3321933E+00 ( 9.040eV) - 0.3284789E+00 ( 8.938eV) - 0.3072894E+00 ( 8.362eV) - 0.2947458E+00 ( 8.021eV) - 0.2937381E+00 ( 7.993eV) - 0.2857715E+00 ( 7.776eV) - 0.2646504E+00 ( 7.202eV) - 0.2378220E+00 ( 6.472eV) - 0.2119570E+00 ( 5.768eV) - 0.1925967E+00 ( 5.241eV) - 0.1816456E+00 ( 4.943eV) - 0.1696318E+00 ( 4.616eV) - 0.1651167E+00 ( 4.493eV) - 0.1178156E+00 ( 3.206eV) - -0.5654242E-01 ( -1.539eV) - -0.8390699E-01 ( -2.283eV) - -0.1139297E+00 ( -3.100eV) - -0.1427015E+00 ( -3.883eV) - -0.1525186E+00 ( -4.150eV) - -0.1688351E+00 ( -4.594eV) - -0.1700098E+00 ( -4.626eV) - -0.2347326E+00 ( -6.387eV) - -0.2385804E+00 ( -6.492eV) - -0.2817817E+00 ( -7.668eV) - -0.3198763E+00 ( -8.704eV) - -0.4073009E+00 ( -11.083eV) - - Total PSPW energy : -0.2087952193E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310949E+01 - main loop : 0.130282E+02 - epilogue : 0.407550E-01 - total : 0.161785E+02 - cputime/step: 0.149750E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.110423E+00 0.126923E-02 - dot products : 0.238242E+01 0.273841E-01 - geodesic : 0.241720E+01 0.277839E-01 - ffm_dgemm : 0.494251E+00 0.568105E-02 - fmf_dgemm : 0.193427E+01 0.222330E-01 - m_diagonalize : 0.452847E-01 0.520514E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.312612E+00 0.359324E-02 - local pseudopotentials : 0.564098E-03 0.648389E-05 - non-local pseudopotentials : 0.301959E+01 0.347080E-01 - hartree potentials : 0.121188E-01 0.139297E-03 - ion-ion interaction : 0.120776E+01 0.138823E-01 - structure factors : 0.962825E-01 0.110670E-02 - phase factors : 0.579357E-04 0.665928E-06 - masking and packing : 0.464986E+00 0.534466E-02 - queue fft : 0.417998E+01 0.480458E-01 - queue fft (serial) : 0.224910E+01 0.258518E-01 - queue fft (message passing): 0.161468E+01 0.185596E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988014985656 48.00000000000001 1.1985014344162437E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.048 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.146 beta= 94.988 gamma= 91.025 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62950650 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087915387E+03 -0.22657E-04 0.48272E-02 - 20 -0.2087915819E+03 -0.48815E-06 0.14935E-05 - 30 -0.2087915829E+03 -0.14325E-07 0.29994E-07 - 40 -0.2087915830E+03 -0.72872E-09 0.68707E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087915830E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2320959564E+02 ( 0.48353E+00/electron) - hartree energy : 0.4728705174E+02 ( 0.98515E+00/electron) - exc-corr energy : -0.5271357519E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001714215E+03 ( -0.95320E+01/ion) - - kinetic (planewave) : 0.1488812152E+03 ( 0.31017E+01/electron) - V_local (planewave) : -0.1478983955E+03 ( -0.30812E+01/electron) - V_nl (planewave) : -0.4176457779E+01 ( -0.87010E-01/electron) - V_Coul (planewave) : 0.9457410348E+02 ( 0.19703E+01/electron) - V_xc. (planewave) : -0.6817086981E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441066215E+00 - - orbital energies: - 0.6299379E+00 ( 17.142eV) - 0.6083931E+00 ( 16.555eV) - 0.6027932E+00 ( 16.403eV) - 0.5794368E+00 ( 15.767eV) - 0.5716413E+00 ( 15.555eV) - 0.5526114E+00 ( 15.037eV) - 0.5333912E+00 ( 14.514eV) - 0.5062928E+00 ( 13.777eV) - 0.4954015E+00 ( 13.481eV) - 0.4927659E+00 ( 13.409eV) - 0.4805662E+00 ( 13.077eV) - 0.4755133E+00 ( 12.939eV) - 0.4675306E+00 ( 12.722eV) - 0.4550886E+00 ( 12.384eV) - 0.4406471E+00 ( 11.991eV) - 0.4249032E+00 ( 11.562eV) - 0.4245807E+00 ( 11.554eV) - 0.4051007E+00 ( 11.023eV) - 0.3795683E+00 ( 10.329eV) - 0.3680519E+00 ( 10.015eV) - 0.3614436E+00 ( 9.835eV) - 0.3389525E+00 ( 9.223eV) - 0.3307216E+00 ( 8.999eV) - 0.3282090E+00 ( 8.931eV) - 0.3072416E+00 ( 8.361eV) - 0.2944655E+00 ( 8.013eV) - 0.2937736E+00 ( 7.994eV) - 0.2865671E+00 ( 7.798eV) - 0.2646050E+00 ( 7.200eV) - 0.2373605E+00 ( 6.459eV) - 0.2118301E+00 ( 5.764eV) - 0.1933317E+00 ( 5.261eV) - 0.1818883E+00 ( 4.949eV) - 0.1684201E+00 ( 4.583eV) - 0.1645768E+00 ( 4.478eV) - 0.1168346E+00 ( 3.179eV) - -0.5606071E-01 ( -1.526eV) - -0.8267394E-01 ( -2.250eV) - -0.1132292E+00 ( -3.081eV) - -0.1431490E+00 ( -3.895eV) - -0.1515961E+00 ( -4.125eV) - -0.1702698E+00 ( -4.633eV) - -0.1705999E+00 ( -4.642eV) - -0.2365008E+00 ( -6.436eV) - -0.2369729E+00 ( -6.448eV) - -0.2818492E+00 ( -7.670eV) - -0.3189697E+00 ( -8.680eV) - -0.4077682E+00 ( -11.096eV) - - Total PSPW energy : -0.2087915830E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311635E+01 - main loop : 0.129569E+02 - epilogue : 0.365410E-01 - total : 0.161098E+02 - cputime/step: 0.152435E+00 ( 85 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.105125E+00 0.123676E-02 - dot products : 0.240875E+01 0.283382E-01 - geodesic : 0.239354E+01 0.281593E-01 - ffm_dgemm : 0.479548E+00 0.564174E-02 - fmf_dgemm : 0.193680E+01 0.227859E-01 - m_diagonalize : 0.449233E-01 0.528509E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.303853E+00 0.357474E-02 - local pseudopotentials : 0.608921E-03 0.716378E-05 - non-local pseudopotentials : 0.315352E+01 0.371003E-01 - hartree potentials : 0.121891E-01 0.143402E-03 - ion-ion interaction : 0.120239E+01 0.141457E-01 - structure factors : 0.958490E-01 0.112764E-02 - phase factors : 0.588894E-04 0.692816E-06 - masking and packing : 0.422763E+00 0.497368E-02 - queue fft : 0.398274E+01 0.468558E-01 - queue fft (serial) : 0.217343E+01 0.255698E-01 - queue fft (message passing): 0.150568E+01 0.177139E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:28:50 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:28:50 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.048 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.146 beta= 94.988 gamma= 91.025 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62950650 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:28:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087919941E+03 -0.76730E-06 0.16835E-03 - 20 -0.2087919956E+03 -0.14924E-07 0.52270E-07 - 30 -0.2087919956E+03 -0.85960E-09 0.72257E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:28:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087919956E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2320321194E+02 ( 0.48340E+00/electron) - hartree energy : 0.4731171399E+02 ( 0.98566E+00/electron) - exc-corr energy : -0.5271520977E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001413890E+03 ( -0.95305E+01/ion) - - kinetic (planewave) : 0.1488890772E+03 ( 0.31019E+01/electron) - V_local (planewave) : -0.1479573935E+03 ( -0.30824E+01/electron) - V_nl (planewave) : -0.4178794576E+01 ( -0.87058E-01/electron) - V_Coul (planewave) : 0.9462342799E+02 ( 0.19713E+01/electron) - V_xc. (planewave) : -0.6817310517E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441577288E+00 - - orbital energies: - 0.6297226E+00 ( 17.136eV) - 0.6082686E+00 ( 16.552eV) - 0.6026054E+00 ( 16.398eV) - 0.5793369E+00 ( 15.765eV) - 0.5715831E+00 ( 15.554eV) - 0.5525475E+00 ( 15.036eV) - 0.5333309E+00 ( 14.513eV) - 0.5062682E+00 ( 13.776eV) - 0.4953976E+00 ( 13.481eV) - 0.4926022E+00 ( 13.404eV) - 0.4805720E+00 ( 13.077eV) - 0.4754955E+00 ( 12.939eV) - 0.4674261E+00 ( 12.719eV) - 0.4549727E+00 ( 12.381eV) - 0.4408319E+00 ( 11.996eV) - 0.4248116E+00 ( 11.560eV) - 0.4245682E+00 ( 11.553eV) - 0.4051214E+00 ( 11.024eV) - 0.3797544E+00 ( 10.334eV) - 0.3679784E+00 ( 10.013eV) - 0.3613053E+00 ( 9.832eV) - 0.3388089E+00 ( 9.220eV) - 0.3306912E+00 ( 8.999eV) - 0.3282575E+00 ( 8.932eV) - 0.3071737E+00 ( 8.359eV) - 0.2941588E+00 ( 8.005eV) - 0.2937529E+00 ( 7.993eV) - 0.2865028E+00 ( 7.796eV) - 0.2646132E+00 ( 7.201eV) - 0.2374046E+00 ( 6.460eV) - 0.2116995E+00 ( 5.761eV) - 0.1933084E+00 ( 5.260eV) - 0.1820399E+00 ( 4.954eV) - 0.1683501E+00 ( 4.581eV) - 0.1644458E+00 ( 4.475eV) - 0.1166731E+00 ( 3.175eV) - -0.5619506E-01 ( -1.529eV) - -0.8279662E-01 ( -2.253eV) - -0.1133758E+00 ( -3.085eV) - -0.1432650E+00 ( -3.898eV) - -0.1516130E+00 ( -4.126eV) - -0.1704673E+00 ( -4.639eV) - -0.1707978E+00 ( -4.648eV) - -0.2364043E+00 ( -6.433eV) - -0.2370167E+00 ( -6.450eV) - -0.2820133E+00 ( -7.674eV) - -0.3189569E+00 ( -8.679eV) - -0.4078728E+00 ( -11.099eV) - - Total PSPW energy : -0.2087919956E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225005E+00 - main loop : 0.945212E+01 - epilogue : 0.365829E-01 - total : 0.971370E+01 - cputime/step: 0.154953E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.752995E-01 0.123442E-02 - dot products : 0.179404E+01 0.294104E-01 - geodesic : 0.179206E+01 0.293780E-01 - ffm_dgemm : 0.337584E+00 0.553416E-02 - fmf_dgemm : 0.137330E+01 0.225131E-01 - m_diagonalize : 0.317383E-01 0.520300E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218097E+00 0.357536E-02 - local pseudopotentials : 0.591993E-03 0.970481E-05 - non-local pseudopotentials : 0.231428E+01 0.379390E-01 - hartree potentials : 0.906420E-02 0.148593E-03 - ion-ion interaction : 0.894325E+00 0.146611E-01 - structure factors : 0.712826E-01 0.116857E-02 - phase factors : 0.660419E-04 0.108265E-05 - masking and packing : 0.294738E+00 0.483176E-02 - queue fft : 0.282867E+01 0.463717E-01 - queue fft (serial) : 0.155313E+01 0.254611E-01 - queue fft (message passing): 0.105639E+01 0.173178E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:00 2011 <<< -warning: line search wanted E= -208.807612 found E= -208.781713 Giving up search, set alpha= 0.04 - - -------- - Step 75 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01119403 5.30841523 3.08787012 - 2 Si 14.0000 4.23447442 5.55249445 7.06942304 - 3 Si 14.0000 1.21172359 9.71071334 4.25469961 - 4 Si 14.0000 4.03394486 1.15019634 5.90259355 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90984502 7.73711976 8.85885319 - 7 Mg 12.0000 4.33582344 3.12378991 1.29843997 - 8 O 8.0000 0.57450134 8.23057250 1.76487266 - 9 O 8.0000 4.67116712 2.63033718 8.39242050 - 10 O 8.0000 3.52809557 6.78198145 4.01197976 - 11 O 8.0000 1.71757289 4.07892823 6.14531340 - 12 O 8.0000 1.55289014 4.55488841 0.30272408 - 13 O 8.0000 3.69277831 6.30602127 9.85456909 - 14 O 8.0000 1.86707497 1.33190480 2.55837362 - 15 O 8.0000 3.37859349 9.52900487 7.59891955 - 16 O 8.0000 4.84429306 10.44622973 3.50202931 - 17 O 8.0000 0.40137539 0.41467995 6.65526385 - 18 O 8.0000 -0.05792403 7.30027847 5.79196643 - 19 O 8.0000 5.30359249 3.56063121 4.36532674 - 20 H 1.0000 4.76568893 7.83694632 2.95254249 - 21 H 1.0000 0.47997952 3.02396336 7.20475068 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.093 0.331 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.048 9.808 > - a= 6.651 b= 11.003 c= 9.901 - alpha= 90.154 beta= 95.001 gamma= 91.022 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.331 > - a2=< -0.043 11.003 0.018 > - a3=< -1.354 -0.048 9.808 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.901 - alpha= 90.154 beta= 95.001 gamma= 91.022 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62945443 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087977372E+03 -0.25610E-05 0.50718E-03 - 20 -0.2087977417E+03 -0.41160E-07 0.14108E-06 - 30 -0.2087977418E+03 -0.81695E-09 0.22931E-08 - 40 -0.2087977418E+03 -0.57730E-09 0.28989E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087977418E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321161438E+02 ( 0.48358E+00/electron) - hartree energy : 0.4731163168E+02 ( 0.98566E+00/electron) - exc-corr energy : -0.5271488003E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001554729E+03 ( -0.95312E+01/ion) - - kinetic (planewave) : 0.1488990726E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1479550109E+03 ( -0.30824E+01/electron) - V_nl (planewave) : -0.4183082305E+01 ( -0.87148E-01/electron) - V_Coul (planewave) : 0.9462326336E+02 ( 0.19713E+01/electron) - V_xc. (planewave) : -0.6817262839E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441117599E+00 - - orbital energies: - 0.6300606E+00 ( 17.145eV) - 0.6082927E+00 ( 16.553eV) - 0.6027891E+00 ( 16.403eV) - 0.5795564E+00 ( 15.771eV) - 0.5715594E+00 ( 15.553eV) - 0.5523182E+00 ( 15.029eV) - 0.5336617E+00 ( 14.522eV) - 0.5061700E+00 ( 13.774eV) - 0.4953142E+00 ( 13.478eV) - 0.4927114E+00 ( 13.407eV) - 0.4806802E+00 ( 13.080eV) - 0.4756442E+00 ( 12.943eV) - 0.4674458E+00 ( 12.720eV) - 0.4548821E+00 ( 12.378eV) - 0.4404800E+00 ( 11.986eV) - 0.4250691E+00 ( 11.567eV) - 0.4245417E+00 ( 11.552eV) - 0.4047769E+00 ( 11.015eV) - 0.3792569E+00 ( 10.320eV) - 0.3680927E+00 ( 10.016eV) - 0.3612085E+00 ( 9.829eV) - 0.3391879E+00 ( 9.230eV) - 0.3311853E+00 ( 9.012eV) - 0.3282535E+00 ( 8.932eV) - 0.3072821E+00 ( 8.362eV) - 0.2947672E+00 ( 8.021eV) - 0.2937478E+00 ( 7.993eV) - 0.2864317E+00 ( 7.794eV) - 0.2645264E+00 ( 7.198eV) - 0.2374782E+00 ( 6.462eV) - 0.2119208E+00 ( 5.767eV) - 0.1931247E+00 ( 5.255eV) - 0.1817305E+00 ( 4.945eV) - 0.1687239E+00 ( 4.591eV) - 0.1648377E+00 ( 4.485eV) - 0.1171366E+00 ( 3.187eV) - -0.5609982E-01 ( -1.527eV) - -0.8290281E-01 ( -2.256eV) - -0.1133252E+00 ( -3.084eV) - -0.1429648E+00 ( -3.890eV) - -0.1517979E+00 ( -4.131eV) - -0.1700231E+00 ( -4.627eV) - -0.1700698E+00 ( -4.628eV) - -0.2360383E+00 ( -6.423eV) - -0.2373355E+00 ( -6.458eV) - -0.2817448E+00 ( -7.667eV) - -0.3191627E+00 ( -8.685eV) - -0.4075742E+00 ( -11.091eV) - - Total PSPW energy : -0.2087977418E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00591 -0.01578 0.02287 ) - 2 Si ( -0.00591 0.01578 -0.02287 ) - 3 Si ( -0.00356 -0.00979 0.03007 ) - 4 Si ( 0.00356 0.00979 -0.03007 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00988 0.00051 0.01001 ) - 7 Mg ( 0.00988 -0.00051 -0.01001 ) - 8 O ( 0.04003 0.03422 -0.01092 ) - 9 O ( -0.04003 -0.03422 0.01092 ) - 10 O ( -0.00892 0.03402 -0.02036 ) - 11 O ( 0.00892 -0.03402 0.02036 ) - 12 O ( 0.01769 -0.01276 0.03870 ) - 13 O ( -0.01769 0.01276 -0.03870 ) - 14 O ( -0.02607 -0.00923 0.02620 ) - 15 O ( 0.02607 0.00923 -0.02620 ) - 16 O ( -0.02519 0.03831 0.01545 ) - 17 O ( 0.02519 -0.03831 -0.01545 ) - 18 O ( 0.02703 0.00427 0.01169 ) - 19 O ( -0.02703 -0.00427 -0.01169 ) - 20 H ( -0.00231 -0.00900 -0.00679 ) - 21 H ( 0.00231 0.00900 0.00679 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.163369E+00 - |F|/nion = 0.777947E-02 - max|Fatom|= 0.537818E-01 ( 2.766eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.02879 0.03686 -0.05068 ) - ( 0.04703 -0.01064 -0.07225 ) - ( -0.05797 -0.06309 0.09125 ) - =================================================== - |S| = 0.16724E+00 - pressure = 0.173E-01 au - = 0.508E+01 Mbar - = 0.508E+03 GPa - = 0.502E+07 atm - - - dE/da = -0.03230 - dE/db = -0.01089 - dE/dc = 0.09768 - dE/dalpha = 0.71603 - dE/dbeta = 0.37613 - dE/dgamma = -0.30755 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313717E+01 - main loop : 0.161030E+02 - epilogue : 0.398719E-01 - total : 0.192801E+02 - cputime/step: 0.217608E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.119325E+00 0.161251E-02 - dot products : 0.234936E+01 0.317481E-01 - geodesic : 0.208114E+01 0.281235E-01 - ffm_dgemm : 0.388321E+00 0.524759E-02 - fmf_dgemm : 0.156283E+01 0.211193E-01 - m_diagonalize : 0.373619E-01 0.504890E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265069E+00 0.358202E-02 - local pseudopotentials : 0.545812E-02 0.737583E-04 - non-local pseudopotentials : 0.306195E+01 0.413778E-01 - hartree potentials : 0.101888E-01 0.137687E-03 - ion-ion interaction : 0.216532E+01 0.292611E-01 - structure factors : 0.108457E+00 0.146564E-02 - phase factors : 0.607967E-04 0.821578E-06 - masking and packing : 0.384916E+00 0.520157E-02 - queue fft : 0.345324E+01 0.466655E-01 - queue fft (serial) : 0.188579E+01 0.254837E-01 - queue fft (message passing): 0.130098E+01 0.175808E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 75 -208.79774182 1.7D-03 0.42288 0.18322 0.00036 0.00149 5919.0 - ok ok - - Taking step in negative mode 1 eval=-2.6D+00 grad= 8.6D-02 step=-3.3D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982340705165 48.00000000000000 1.7659294834970751E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.095 0.337 > - a2=< -0.044 11.003 0.021 > - a3=< -1.352 -0.045 9.802 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.895 - alpha= 90.122 beta= 94.948 gamma= 91.036 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62965401 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087881663E+03 -0.19131E-03 0.40328E-01 - 20 -0.2087885306E+03 -0.42192E-05 0.13847E-04 - 30 -0.2087885394E+03 -0.11802E-06 0.26000E-06 - 40 -0.2087885397E+03 -0.34183E-08 0.68340E-08 - 50 -0.2087885397E+03 -0.87256E-09 0.89349E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087885397E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2321498990E+02 ( 0.48365E+00/electron) - hartree energy : 0.4702165632E+02 ( 0.97962E+00/electron) - exc-corr energy : -0.5269915972E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2004342250E+03 ( -0.95445E+01/ion) - - kinetic (planewave) : 0.1487945650E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1473051911E+03 ( -0.30689E+01/electron) - V_nl (planewave) : -0.4166185147E+01 ( -0.86796E-01/electron) - V_Coul (planewave) : 0.9404331263E+02 ( 0.19592E+01/electron) - V_xc. (planewave) : -0.6815151146E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8439795842E+00 - - orbital energies: - 0.6303483E+00 ( 17.153eV) - 0.6089497E+00 ( 16.570eV) - 0.6044182E+00 ( 16.447eV) - 0.5785311E+00 ( 15.743eV) - 0.5723723E+00 ( 15.575eV) - 0.5564320E+00 ( 15.141eV) - 0.5333618E+00 ( 14.514eV) - 0.5078351E+00 ( 13.819eV) - 0.4943403E+00 ( 13.452eV) - 0.4929133E+00 ( 13.413eV) - 0.4787998E+00 ( 13.029eV) - 0.4728510E+00 ( 12.867eV) - 0.4675487E+00 ( 12.723eV) - 0.4550458E+00 ( 12.383eV) - 0.4396340E+00 ( 11.963eV) - 0.4244978E+00 ( 11.551eV) - 0.4243442E+00 ( 11.547eV) - 0.4084422E+00 ( 11.114eV) - 0.3797760E+00 ( 10.334eV) - 0.3690271E+00 ( 10.042eV) - 0.3635786E+00 ( 9.894eV) - 0.3369767E+00 ( 9.170eV) - 0.3274353E+00 ( 8.910eV) - 0.3274111E+00 ( 8.909eV) - 0.3071086E+00 ( 8.357eV) - 0.2945006E+00 ( 8.014eV) - 0.2934256E+00 ( 7.985eV) - 0.2884884E+00 ( 7.850eV) - 0.2643898E+00 ( 7.194eV) - 0.2357926E+00 ( 6.416eV) - 0.2122094E+00 ( 5.775eV) - 0.1948926E+00 ( 5.303eV) - 0.1812796E+00 ( 4.933eV) - 0.1658265E+00 ( 4.512eV) - 0.1637778E+00 ( 4.457eV) - 0.1148385E+00 ( 3.125eV) - -0.5458971E-01 ( -1.485eV) - -0.7947385E-01 ( -2.163eV) - -0.1110592E+00 ( -3.022eV) - -0.1426537E+00 ( -3.882eV) - -0.1488944E+00 ( -4.052eV) - -0.1708053E+00 ( -4.648eV) - -0.1744561E+00 ( -4.747eV) - -0.2333043E+00 ( -6.349eV) - -0.2413208E+00 ( -6.567eV) - -0.2816891E+00 ( -7.665eV) - -0.3168532E+00 ( -8.622eV) - -0.4088060E+00 ( -11.124eV) - - Total PSPW energy : -0.2087885397E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316822E+01 - main loop : 0.152639E+02 - epilogue : 0.373828E-01 - total : 0.184695E+02 - cputime/step: 0.152639E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.123649E+00 0.123649E-02 - dot products : 0.290250E+01 0.290250E-01 - geodesic : 0.289126E+01 0.289126E-01 - ffm_dgemm : 0.549407E+00 0.549407E-02 - fmf_dgemm : 0.218236E+01 0.218236E-01 - m_diagonalize : 0.510423E-01 0.510423E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.358227E+00 0.358227E-02 - local pseudopotentials : 0.627995E-03 0.627995E-05 - non-local pseudopotentials : 0.364449E+01 0.364449E-01 - hartree potentials : 0.142004E-01 0.142004E-03 - ion-ion interaction : 0.149715E+01 0.149715E-01 - structure factors : 0.117506E+00 0.117506E-02 - phase factors : 0.588894E-04 0.588894E-06 - masking and packing : 0.499147E+00 0.499147E-02 - queue fft : 0.467978E+01 0.467978E-01 - queue fft (serial) : 0.255110E+01 0.255110E-01 - queue fft (message passing): 0.177054E+01 0.177054E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:37 2011 <<< - Line search: - step= 0.50 grad=-4.0D-02 hess= 1.2D-01 energy= -208.788540 mode=bracket - new step= 0.17 predicted energy= -208.801190 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.047 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.143 beta= 94.983 gamma= 91.027 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62952287 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087957224E+03 -0.91909E-04 0.17391E-01 - 20 -0.2087958927E+03 -0.19507E-05 0.65156E-05 - 30 -0.2087958967E+03 -0.55212E-07 0.12743E-06 - 40 -0.2087958969E+03 -0.15277E-08 0.33490E-08 - 50 -0.2087958969E+03 -0.81472E-09 0.15423E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:29:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087958969E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2321241770E+02 ( 0.48359E+00/electron) - hartree energy : 0.4721036224E+02 ( 0.98355E+00/electron) - exc-corr energy : -0.5270965239E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2002539197E+03 ( -0.95359E+01/ion) - - kinetic (planewave) : 0.1488644807E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1477271492E+03 ( -0.30776E+01/electron) - V_nl (planewave) : -0.4180018440E+01 ( -0.87084E-01/electron) - V_Coul (planewave) : 0.9442072447E+02 ( 0.19671E+01/electron) - V_xc. (planewave) : -0.6816561976E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8440701395E+00 - - orbital energies: - 0.6300936E+00 ( 17.146eV) - 0.6085072E+00 ( 16.558eV) - 0.6033080E+00 ( 16.417eV) - 0.5792448E+00 ( 15.762eV) - 0.5718378E+00 ( 15.561eV) - 0.5537072E+00 ( 15.067eV) - 0.5333098E+00 ( 14.512eV) - 0.5065818E+00 ( 13.785eV) - 0.4950483E+00 ( 13.471eV) - 0.4928288E+00 ( 13.411eV) - 0.4799978E+00 ( 13.062eV) - 0.4747150E+00 ( 12.918eV) - 0.4676006E+00 ( 12.724eV) - 0.4551225E+00 ( 12.385eV) - 0.4402081E+00 ( 11.979eV) - 0.4246936E+00 ( 11.557eV) - 0.4245253E+00 ( 11.552eV) - 0.4059379E+00 ( 11.046eV) - 0.3795176E+00 ( 10.327eV) - 0.3682857E+00 ( 10.022eV) - 0.3621186E+00 ( 9.854eV) - 0.3384069E+00 ( 9.209eV) - 0.3297710E+00 ( 8.974eV) - 0.3279040E+00 ( 8.923eV) - 0.3071684E+00 ( 8.359eV) - 0.2946015E+00 ( 8.017eV) - 0.2936681E+00 ( 7.991eV) - 0.2871620E+00 ( 7.814eV) - 0.2645836E+00 ( 7.200eV) - 0.2369566E+00 ( 6.448eV) - 0.2120173E+00 ( 5.769eV) - 0.1937696E+00 ( 5.273eV) - 0.1816934E+00 ( 4.944eV) - 0.1677127E+00 ( 4.564eV) - 0.1643841E+00 ( 4.473eV) - 0.1163404E+00 ( 3.166eV) - -0.5555147E-01 ( -1.512eV) - -0.8169591E-01 ( -2.223eV) - -0.1125265E+00 ( -3.062eV) - -0.1430119E+00 ( -3.892eV) - -0.1507681E+00 ( -4.103eV) - -0.1702449E+00 ( -4.633eV) - -0.1716016E+00 ( -4.670eV) - -0.2358683E+00 ( -6.418eV) - -0.2378744E+00 ( -6.473eV) - -0.2817129E+00 ( -7.666eV) - -0.3182975E+00 ( -8.661eV) - -0.4079670E+00 ( -11.101eV) - - Total PSPW energy : -0.2087958969E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310900E+01 - main loop : 0.150522E+02 - epilogue : 0.367560E-01 - total : 0.181979E+02 - cputime/step: 0.155177E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119080E+00 0.122763E-02 - dot products : 0.283958E+01 0.292740E-01 - geodesic : 0.288374E+01 0.297293E-01 - ffm_dgemm : 0.530289E+00 0.546690E-02 - fmf_dgemm : 0.215307E+01 0.221966E-01 - m_diagonalize : 0.496173E-01 0.511518E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347194E+00 0.357932E-02 - local pseudopotentials : 0.602007E-03 0.620626E-05 - non-local pseudopotentials : 0.361825E+01 0.373015E-01 - hartree potentials : 0.139043E-01 0.143344E-03 - ion-ion interaction : 0.150005E+01 0.154644E-01 - structure factors : 0.115362E+00 0.118930E-02 - phase factors : 0.607967E-04 0.626770E-06 - masking and packing : 0.478722E+00 0.493528E-02 - queue fft : 0.455265E+01 0.469345E-01 - queue fft (serial) : 0.248298E+01 0.255977E-01 - queue fft (message passing): 0.172302E+01 0.177631E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:29:56 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:29:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.807 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.900 - alpha= 90.151 beta= 94.997 gamma= 91.023 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62947154 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:29:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087993942E+03 -0.14577E-04 0.26975E-02 - 20 -0.2087994213E+03 -0.31841E-06 0.98144E-06 - 30 -0.2087994219E+03 -0.86700E-08 0.19481E-07 - 40 -0.2087994220E+03 -0.89598E-09 0.36756E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087994220E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321152619E+02 ( 0.48357E+00/electron) - hartree energy : 0.4728803186E+02 ( 0.98517E+00/electron) - exc-corr energy : -0.5271400703E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001803630E+03 ( -0.95324E+01/ion) - - kinetic (planewave) : 0.1488954455E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1479035048E+03 ( -0.30813E+01/electron) - V_nl (planewave) : -0.4185024462E+01 ( -0.87188E-01/electron) - V_Coul (planewave) : 0.9457606372E+02 ( 0.19703E+01/electron) - V_xc. (planewave) : -0.6817145378E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441085548E+00 - - orbital energies: - 0.6300738E+00 ( 17.145eV) - 0.6083056E+00 ( 16.553eV) - 0.6029249E+00 ( 16.407eV) - 0.5794781E+00 ( 15.769eV) - 0.5716073E+00 ( 15.554eV) - 0.5526652E+00 ( 15.039eV) - 0.5336057E+00 ( 14.520eV) - 0.5062508E+00 ( 13.776eV) - 0.4951985E+00 ( 13.475eV) - 0.4927255E+00 ( 13.408eV) - 0.4804886E+00 ( 13.075eV) - 0.4753808E+00 ( 12.936eV) - 0.4674552E+00 ( 12.720eV) - 0.4548778E+00 ( 12.378eV) - 0.4403734E+00 ( 11.983eV) - 0.4249690E+00 ( 11.564eV) - 0.4245194E+00 ( 11.552eV) - 0.4050606E+00 ( 11.022eV) - 0.3792780E+00 ( 10.321eV) - 0.3681549E+00 ( 10.018eV) - 0.3614281E+00 ( 9.835eV) - 0.3389736E+00 ( 9.224eV) - 0.3308555E+00 ( 9.003eV) - 0.3281661E+00 ( 8.930eV) - 0.3072488E+00 ( 8.361eV) - 0.2947491E+00 ( 8.021eV) - 0.2937273E+00 ( 7.993eV) - 0.2866325E+00 ( 7.800eV) - 0.2645111E+00 ( 7.198eV) - 0.2373548E+00 ( 6.459eV) - 0.2119518E+00 ( 5.768eV) - 0.1932761E+00 ( 5.259eV) - 0.1817164E+00 ( 4.945eV) - 0.1684628E+00 ( 4.584eV) - 0.1647491E+00 ( 4.483eV) - 0.1169328E+00 ( 3.182eV) - -0.5594739E-01 ( -1.522eV) - -0.8258758E-01 ( -2.247eV) - -0.1131147E+00 ( -3.078eV) - -0.1429729E+00 ( -3.891eV) - -0.1515276E+00 ( -4.123eV) - -0.1700833E+00 ( -4.628eV) - -0.1703958E+00 ( -4.637eV) - -0.2364799E+00 ( -6.435eV) - -0.2369520E+00 ( -6.448eV) - -0.2817255E+00 ( -7.666eV) - -0.3189245E+00 ( -8.678eV) - -0.4076547E+00 ( -11.093eV) - - Total PSPW energy : -0.2087994220E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311177E+01 - main loop : 0.126950E+02 - epilogue : 0.364881E-01 - total : 0.158432E+02 - cputime/step: 0.152952E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101821E+00 0.122676E-02 - dot products : 0.242472E+01 0.292134E-01 - geodesic : 0.245296E+01 0.295537E-01 - ffm_dgemm : 0.455607E+00 0.548924E-02 - fmf_dgemm : 0.181651E+01 0.218857E-01 - m_diagonalize : 0.428903E-01 0.516751E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296865E+00 0.357669E-02 - local pseudopotentials : 0.906944E-03 0.109270E-04 - non-local pseudopotentials : 0.301116E+01 0.362790E-01 - hartree potentials : 0.115383E-01 0.139015E-03 - ion-ion interaction : 0.120365E+01 0.145018E-01 - structure factors : 0.958166E-01 0.115442E-02 - phase factors : 0.619888E-04 0.746853E-06 - masking and packing : 0.411698E+00 0.496022E-02 - queue fft : 0.390255E+01 0.470187E-01 - queue fft (serial) : 0.213681E+01 0.257447E-01 - queue fft (message passing): 0.146554E+01 0.176571E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:11 2011 <<< -warning: line search wanted E= -208.801190 found E= -208.795897 Backtracked to alpha= 0.04 - - -------- - Step 76 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01393486 5.30427136 3.09089219 - 2 Si 14.0000 4.23192645 5.55688401 7.06660272 - 3 Si 14.0000 1.21138905 9.70932246 4.25788639 - 4 Si 14.0000 4.03447226 1.15183291 5.89960852 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91129849 7.73873441 8.85851109 - 7 Mg 12.0000 4.33456282 3.12242097 1.29898382 - 8 O 8.0000 0.57801044 8.23180590 1.76530785 - 9 O 8.0000 4.66785087 2.62934948 8.39218706 - 10 O 8.0000 3.52892396 6.78407255 4.01095918 - 11 O 8.0000 1.71693735 4.07708283 6.14653573 - 12 O 8.0000 1.55333946 4.55480258 0.30263468 - 13 O 8.0000 3.69252185 6.30635280 9.85486022 - 14 O 8.0000 1.86488234 1.33032568 2.56096290 - 15 O 8.0000 3.38097897 9.53082970 7.59653201 - 16 O 8.0000 4.84326013 10.44859712 3.50003082 - 17 O 8.0000 0.40260118 0.41255826 6.65746409 - 18 O 8.0000 -0.05696762 7.30034272 5.79213768 - 19 O 8.0000 5.30282893 3.56081266 4.36535723 - 20 H 1.0000 4.76975337 7.83308432 2.94993817 - 21 H 1.0000 0.47610794 3.02807106 7.20755674 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.807 > - a= 6.651 b= 11.003 c= 9.900 - alpha= 90.151 beta= 94.997 gamma= 91.023 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:11 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.354 -0.048 9.807 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.003 c= 9.900 - alpha= 90.151 beta= 94.997 gamma= 91.023 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62947154 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087994220E+03 -0.41346E-09 0.38972E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087994220E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321152623E+02 ( 0.48357E+00/electron) - hartree energy : 0.4728803193E+02 ( 0.98517E+00/electron) - exc-corr energy : -0.5271400710E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001803630E+03 ( -0.95324E+01/ion) - - kinetic (planewave) : 0.1488954461E+03 ( 0.31020E+01/electron) - V_local (planewave) : -0.1479035056E+03 ( -0.30813E+01/electron) - V_nl (planewave) : -0.4185024237E+01 ( -0.87188E-01/electron) - V_Coul (planewave) : 0.9457606386E+02 ( 0.19703E+01/electron) - V_xc. (planewave) : -0.6817145387E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441085551E+00 - - orbital energies: - 0.6300738E+00 ( 17.145eV) - 0.6083056E+00 ( 16.553eV) - 0.6029249E+00 ( 16.407eV) - 0.5794781E+00 ( 15.769eV) - 0.5716073E+00 ( 15.554eV) - 0.5526652E+00 ( 15.039eV) - 0.5336057E+00 ( 14.520eV) - 0.5062508E+00 ( 13.776eV) - 0.4951985E+00 ( 13.475eV) - 0.4927256E+00 ( 13.408eV) - 0.4804886E+00 ( 13.075eV) - 0.4753808E+00 ( 12.936eV) - 0.4674552E+00 ( 12.720eV) - 0.4548778E+00 ( 12.378eV) - 0.4403734E+00 ( 11.983eV) - 0.4249690E+00 ( 11.564eV) - 0.4245194E+00 ( 11.552eV) - 0.4050606E+00 ( 11.022eV) - 0.3792779E+00 ( 10.321eV) - 0.3681549E+00 ( 10.018eV) - 0.3614281E+00 ( 9.835eV) - 0.3389736E+00 ( 9.224eV) - 0.3308555E+00 ( 9.003eV) - 0.3281661E+00 ( 8.930eV) - 0.3072488E+00 ( 8.361eV) - 0.2947491E+00 ( 8.021eV) - 0.2937273E+00 ( 7.993eV) - 0.2866325E+00 ( 7.800eV) - 0.2645111E+00 ( 7.198eV) - 0.2373547E+00 ( 6.459eV) - 0.2119518E+00 ( 5.768eV) - 0.1932761E+00 ( 5.259eV) - 0.1817164E+00 ( 4.945eV) - 0.1684628E+00 ( 4.584eV) - 0.1647491E+00 ( 4.483eV) - 0.1169328E+00 ( 3.182eV) - -0.5594737E-01 ( -1.522eV) - -0.8258756E-01 ( -2.247eV) - -0.1131146E+00 ( -3.078eV) - -0.1429729E+00 ( -3.891eV) - -0.1515276E+00 ( -4.123eV) - -0.1700833E+00 ( -4.628eV) - -0.1703958E+00 ( -4.637eV) - -0.2364799E+00 ( -6.435eV) - -0.2369520E+00 ( -6.448eV) - -0.2817255E+00 ( -7.666eV) - -0.3189246E+00 ( -8.678eV) - -0.4076547E+00 ( -11.093eV) - - Total PSPW energy : -0.2087994220E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00583 -0.01533 0.02152 ) - 2 Si ( -0.00583 0.01533 -0.02152 ) - 3 Si ( -0.00362 -0.00931 0.02905 ) - 4 Si ( 0.00362 0.00931 -0.02905 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01012 0.00061 0.01021 ) - 7 Mg ( 0.01012 -0.00061 -0.01021 ) - 8 O ( 0.03738 0.03191 -0.01064 ) - 9 O ( -0.03738 -0.03191 0.01064 ) - 10 O ( -0.00877 0.03311 -0.02044 ) - 11 O ( 0.00877 -0.03311 0.02044 ) - 12 O ( 0.01654 -0.01257 0.03882 ) - 13 O ( -0.01654 0.01257 -0.03882 ) - 14 O ( -0.02528 -0.00667 0.02494 ) - 15 O ( 0.02528 0.00667 -0.02494 ) - 16 O ( -0.02395 0.03553 0.01658 ) - 17 O ( 0.02395 -0.03553 -0.01658 ) - 18 O ( 0.02683 0.00347 0.01136 ) - 19 O ( -0.02683 -0.00347 -0.01136 ) - 20 H ( -0.00211 -0.00867 -0.00698 ) - 21 H ( 0.00211 0.00867 0.00698 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.157144E+00 - |F|/nion = 0.748306E-02 - max|Fatom|= 0.502892E-01 ( 2.586eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.02834 0.03700 -0.05027 ) - ( 0.04729 -0.01005 -0.07208 ) - ( -0.05729 -0.06292 0.09150 ) - =================================================== - |S| = 0.16687E+00 - pressure = 0.177E-01 au - = 0.521E+01 Mbar - = 0.521E+03 GPa - = 0.514E+07 atm - - - dE/da = -0.03182 - dE/db = -0.01030 - dE/dc = 0.09787 - dE/dalpha = 0.71429 - dE/dbeta = 0.37181 - dE/dgamma = -0.30933 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223229E+00 - main loop : 0.564326E+01 - epilogue : 0.401471E-01 - total : 0.590663E+01 - cputime/step: 0.141081E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.351655E-01 0.879139E-02 - dot products : 0.332419E+00 0.831047E-01 - geodesic : 0.437338E-01 0.109335E-01 - ffm_dgemm : 0.142241E-01 0.355601E-02 - fmf_dgemm : 0.410135E-01 0.102534E-01 - m_diagonalize : 0.237203E-02 0.593007E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142860E-01 0.357151E-02 - local pseudopotentials : 0.549889E-02 0.137472E-02 - non-local pseudopotentials : 0.549046E+00 0.137261E+00 - hartree potentials : 0.627518E-03 0.156879E-03 - ion-ion interaction : 0.126033E+01 0.315083E+00 - structure factors : 0.325320E-01 0.813299E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.469313E-01 0.117328E-01 - queue fft : 0.184741E+00 0.461851E-01 - queue fft (serial) : 0.101599E+00 0.253999E-01 - queue fft (message passing): 0.685942E-01 0.171486E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:17 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 76 -208.79942196 -1.7D-03 0.39225 0.17620 0.00024 0.00053 5977.4 - ok ok - - Taking step in negative mode 1 eval=-2.6D+00 grad= 9.0D-02 step=-3.5D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969640140552 48.00000000000000 3.0359859448481075E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.097 0.350 > - a2=< -0.046 11.005 0.026 > - a3=< -1.348 -0.037 9.786 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.034 -0.002 0.637 > - lattice: a= 6.657 b= 11.005 c= 9.879 - alpha= 90.046 beta= 94.826 gamma= 91.069 - omega= 721.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63017017 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087799227E+03 -0.38555E-03 0.76646E-01 - 20 -0.2087806580E+03 -0.84809E-05 0.26520E-04 - 30 -0.2087806756E+03 -0.22306E-06 0.52955E-06 - 40 -0.2087806761E+03 -0.63423E-08 0.12772E-07 - 50 -0.2087806761E+03 -0.81160E-09 0.25930E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087806761E+03 ( -0.99419E+01/ion) - total orbital energy: 0.2323559509E+02 ( 0.48407E+00/electron) - hartree energy : 0.4683148485E+02 ( 0.97566E+00/electron) - exc-corr energy : -0.5269556122E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2006353746E+03 ( -0.95541E+01/ion) - - kinetic (planewave) : 0.1487526508E+03 ( 0.30990E+01/electron) - V_local (planewave) : -0.1468840213E+03 ( -0.30601E+01/electron) - V_nl (planewave) : -0.4149854628E+01 ( -0.86455E-01/electron) - V_Coul (planewave) : 0.9366296970E+02 ( 0.19513E+01/electron) - V_xc. (planewave) : -0.6814614950E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8437971023E+00 - - orbital energies: - 0.6292555E+00 ( 17.123eV) - 0.6089384E+00 ( 16.570eV) - 0.6058164E+00 ( 16.485eV) - 0.5786457E+00 ( 15.746eV) - 0.5721135E+00 ( 15.568eV) - 0.5583557E+00 ( 15.194eV) - 0.5333769E+00 ( 14.514eV) - 0.5100363E+00 ( 13.879eV) - 0.4940694E+00 ( 13.444eV) - 0.4936237E+00 ( 13.432eV) - 0.4791773E+00 ( 13.039eV) - 0.4712131E+00 ( 12.822eV) - 0.4673656E+00 ( 12.718eV) - 0.4553006E+00 ( 12.389eV) - 0.4407691E+00 ( 11.994eV) - 0.4244854E+00 ( 11.551eV) - 0.4241746E+00 ( 11.542eV) - 0.4108118E+00 ( 11.179eV) - 0.3806539E+00 ( 10.358eV) - 0.3693096E+00 ( 10.050eV) - 0.3644716E+00 ( 9.918eV) - 0.3362012E+00 ( 9.149eV) - 0.3271614E+00 ( 8.903eV) - 0.3256797E+00 ( 8.862eV) - 0.3063489E+00 ( 8.336eV) - 0.2950447E+00 ( 8.029eV) - 0.2934745E+00 ( 7.986eV) - 0.2897757E+00 ( 7.885eV) - 0.2649041E+00 ( 7.208eV) - 0.2356774E+00 ( 6.413eV) - 0.2127716E+00 ( 5.790eV) - 0.1961755E+00 ( 5.338eV) - 0.1801978E+00 ( 4.903eV) - 0.1647947E+00 ( 4.484eV) - 0.1640078E+00 ( 4.463eV) - 0.1133094E+00 ( 3.083eV) - -0.5403990E-01 ( -1.471eV) - -0.7724009E-01 ( -2.102eV) - -0.1104098E+00 ( -3.004eV) - -0.1426108E+00 ( -3.881eV) - -0.1468536E+00 ( -3.996eV) - -0.1713630E+00 ( -4.663eV) - -0.1766632E+00 ( -4.807eV) - -0.2311054E+00 ( -6.289eV) - -0.2430333E+00 ( -6.613eV) - -0.2807544E+00 ( -7.640eV) - -0.3161132E+00 ( -8.602eV) - -0.4095043E+00 ( -11.143eV) - - Total PSPW energy : -0.2087806761E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314075E+01 - main loop : 0.158142E+02 - epilogue : 0.357831E-01 - total : 0.189908E+02 - cputime/step: 0.150612E+00 ( 105 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.128220E+00 0.122114E-02 - dot products : 0.305518E+01 0.290969E-01 - geodesic : 0.306231E+01 0.291648E-01 - ffm_dgemm : 0.569116E+00 0.542015E-02 - fmf_dgemm : 0.222427E+01 0.211835E-01 - m_diagonalize : 0.540340E-01 0.514609E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.375446E+00 0.357567E-02 - local pseudopotentials : 0.699997E-03 0.666664E-05 - non-local pseudopotentials : 0.372357E+01 0.354626E-01 - hartree potentials : 0.150390E-01 0.143228E-03 - ion-ion interaction : 0.150355E+01 0.143195E-01 - structure factors : 0.121162E+00 0.115393E-02 - phase factors : 0.588894E-04 0.560851E-06 - masking and packing : 0.511973E+00 0.487594E-02 - queue fft : 0.485631E+01 0.462506E-01 - queue fft (serial) : 0.266898E+01 0.254189E-01 - queue fft (message passing): 0.180800E+01 0.172190E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:36 2011 <<< - Line search: - step= 0.90 grad=-3.5D-02 hess= 6.2D-02 energy= -208.780676 mode=bracket - new step= 0.28 predicted energy= -208.804281 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.095 0.337 > - a2=< -0.044 11.003 0.021 > - a3=< -1.352 -0.045 9.801 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.004 c= 9.894 - alpha= 90.119 beta= 94.944 gamma= 91.037 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62968966 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087846832E+03 -0.19622E-03 0.36320E-01 - 20 -0.2087850527E+03 -0.42010E-05 0.13236E-04 - 30 -0.2087850614E+03 -0.11327E-06 0.27633E-06 - 40 -0.2087850617E+03 -0.33836E-08 0.69476E-08 - 50 -0.2087850617E+03 -0.72978E-09 0.86951E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:30:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087850617E+03 ( -0.99421E+01/ion) - total orbital energy: 0.2322059634E+02 ( 0.48376E+00/electron) - hartree energy : 0.4713397543E+02 ( 0.98196E+00/electron) - exc-corr energy : -0.5270649230E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2003264157E+03 ( -0.95394E+01/ion) - - kinetic (planewave) : 0.1488256862E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1475494113E+03 ( -0.30739E+01/electron) - V_nl (planewave) : -0.4162404037E+01 ( -0.86717E-01/electron) - V_Coul (planewave) : 0.9426795086E+02 ( 0.19639E+01/electron) - V_xc. (planewave) : -0.6816122547E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8439745388E+00 - - orbital energies: - 0.6296822E+00 ( 17.135eV) - 0.6085573E+00 ( 16.560eV) - 0.6037600E+00 ( 16.429eV) - 0.5793284E+00 ( 15.764eV) - 0.5718037E+00 ( 15.560eV) - 0.5546070E+00 ( 15.092eV) - 0.5331938E+00 ( 14.509eV) - 0.5074788E+00 ( 13.809eV) - 0.4947796E+00 ( 13.464eV) - 0.4930920E+00 ( 13.418eV) - 0.4800083E+00 ( 13.062eV) - 0.4742272E+00 ( 12.904eV) - 0.4675977E+00 ( 12.724eV) - 0.4551311E+00 ( 12.385eV) - 0.4407524E+00 ( 11.994eV) - 0.4247618E+00 ( 11.558eV) - 0.4245275E+00 ( 11.552eV) - 0.4070214E+00 ( 11.076eV) - 0.3798079E+00 ( 10.335eV) - 0.3685767E+00 ( 10.030eV) - 0.3624067E+00 ( 9.862eV) - 0.3378809E+00 ( 9.194eV) - 0.3294143E+00 ( 8.964eV) - 0.3278105E+00 ( 8.920eV) - 0.3069705E+00 ( 8.353eV) - 0.2948450E+00 ( 8.023eV) - 0.2937081E+00 ( 7.992eV) - 0.2876524E+00 ( 7.827eV) - 0.2646077E+00 ( 7.200eV) - 0.2369123E+00 ( 6.447eV) - 0.2123052E+00 ( 5.777eV) - 0.1940295E+00 ( 5.280eV) - 0.1816457E+00 ( 4.943eV) - 0.1672871E+00 ( 4.552eV) - 0.1645943E+00 ( 4.479eV) - 0.1158080E+00 ( 3.151eV) - -0.5542269E-01 ( -1.508eV) - -0.8091458E-01 ( -2.202eV) - -0.1123041E+00 ( -3.056eV) - -0.1431944E+00 ( -3.897eV) - -0.1500824E+00 ( -4.084eV) - -0.1704811E+00 ( -4.639eV) - -0.1725653E+00 ( -4.696eV) - -0.2350623E+00 ( -6.396eV) - -0.2385767E+00 ( -6.492eV) - -0.2814528E+00 ( -7.659eV) - -0.3179942E+00 ( -8.653eV) - -0.4082241E+00 ( -11.108eV) - - Total PSPW energy : -0.2087850617E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313775E+01 - main loop : 0.152956E+02 - epilogue : 0.369651E-01 - total : 0.184703E+02 - cputime/step: 0.152956E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.125077E+00 0.125077E-02 - dot products : 0.288908E+01 0.288908E-01 - geodesic : 0.298009E+01 0.298009E-01 - ffm_dgemm : 0.561056E+00 0.561056E-02 - fmf_dgemm : 0.220205E+01 0.220205E-01 - m_diagonalize : 0.521784E-01 0.521784E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.358273E+00 0.358273E-02 - local pseudopotentials : 0.781775E-03 0.781775E-05 - non-local pseudopotentials : 0.355874E+01 0.355874E-01 - hartree potentials : 0.139501E-01 0.139501E-03 - ion-ion interaction : 0.150359E+01 0.150359E-01 - structure factors : 0.115948E+00 0.115948E-02 - phase factors : 0.541210E-04 0.541210E-06 - masking and packing : 0.510814E+00 0.510814E-02 - queue fft : 0.471771E+01 0.471771E-01 - queue fft (serial) : 0.256159E+01 0.256159E-01 - queue fft (message passing): 0.179998E+01 0.179998E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:30:55 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:30:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.047 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.143 beta= 94.983 gamma= 91.026 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62952607 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:30:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087935252E+03 -0.24397E-04 0.41955E-02 - 20 -0.2087935701E+03 -0.51540E-06 0.16243E-05 - 30 -0.2087935712E+03 -0.14472E-07 0.34822E-07 - 40 -0.2087935712E+03 -0.84027E-09 0.80445E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087935712E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2321398262E+02 ( 0.48362E+00/electron) - hartree energy : 0.4724693237E+02 ( 0.98431E+00/electron) - exc-corr energy : -0.5271161950E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2002172288E+03 ( -0.95342E+01/ion) - - kinetic (planewave) : 0.1488724811E+03 ( 0.31015E+01/electron) - V_local (planewave) : -0.1478067601E+03 ( -0.30793E+01/electron) - V_nl (planewave) : -0.4177376212E+01 ( -0.87029E-01/electron) - V_Coul (planewave) : 0.9449386473E+02 ( 0.19686E+01/electron) - V_xc. (planewave) : -0.6816822686E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440680074E+00 - - orbital energies: - 0.6299536E+00 ( 17.142eV) - 0.6084438E+00 ( 16.557eV) - 0.6031128E+00 ( 16.412eV) - 0.5794669E+00 ( 15.768eV) - 0.5716940E+00 ( 15.557eV) - 0.5531278E+00 ( 15.051eV) - 0.5333403E+00 ( 14.513eV) - 0.5065139E+00 ( 13.783eV) - 0.4952185E+00 ( 13.476eV) - 0.4928417E+00 ( 13.411eV) - 0.4803700E+00 ( 13.072eV) - 0.4751734E+00 ( 12.930eV) - 0.4676027E+00 ( 12.724eV) - 0.4551442E+00 ( 12.385eV) - 0.4405222E+00 ( 11.987eV) - 0.4248639E+00 ( 11.561eV) - 0.4245503E+00 ( 11.553eV) - 0.4054938E+00 ( 11.034eV) - 0.3795214E+00 ( 10.327eV) - 0.3681642E+00 ( 10.018eV) - 0.3617415E+00 ( 9.844eV) - 0.3387427E+00 ( 9.218eV) - 0.3303643E+00 ( 8.990eV) - 0.3280371E+00 ( 8.926eV) - 0.3071660E+00 ( 8.358eV) - 0.2946839E+00 ( 8.019eV) - 0.2937247E+00 ( 7.993eV) - 0.2868650E+00 ( 7.806eV) - 0.2646419E+00 ( 7.201eV) - 0.2372523E+00 ( 6.456eV) - 0.2120161E+00 ( 5.769eV) - 0.1934951E+00 ( 5.265eV) - 0.1817510E+00 ( 4.946eV) - 0.1681725E+00 ( 4.576eV) - 0.1646027E+00 ( 4.479eV) - 0.1166493E+00 ( 3.174eV) - -0.5581802E-01 ( -1.519eV) - -0.8217473E-01 ( -2.236eV) - -0.1129159E+00 ( -3.073eV) - -0.1430789E+00 ( -3.893eV) - -0.1511594E+00 ( -4.113eV) - -0.1702034E+00 ( -4.632eV) - -0.1709974E+00 ( -4.653eV) - -0.2364644E+00 ( -6.435eV) - -0.2370398E+00 ( -6.450eV) - -0.2816683E+00 ( -7.665eV) - -0.3186998E+00 ( -8.672eV) - -0.4078145E+00 ( -11.097eV) - - Total PSPW energy : -0.2087935712E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311070E+01 - main loop : 0.132975E+02 - epilogue : 0.387480E-01 - total : 0.164470E+02 - cputime/step: 0.151108E+00 ( 88 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.107930E+00 0.122648E-02 - dot products : 0.248674E+01 0.282585E-01 - geodesic : 0.245218E+01 0.278657E-01 - ffm_dgemm : 0.478372E+00 0.543605E-02 - fmf_dgemm : 0.195610E+01 0.222284E-01 - m_diagonalize : 0.450172E-01 0.511560E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.314632E+00 0.357536E-02 - local pseudopotentials : 0.600100E-03 0.681931E-05 - non-local pseudopotentials : 0.325805E+01 0.370233E-01 - hartree potentials : 0.125937E-01 0.143111E-03 - ion-ion interaction : 0.119590E+01 0.135898E-01 - structure factors : 0.971639E-01 0.110414E-02 - phase factors : 0.629425E-04 0.715256E-06 - masking and packing : 0.440101E+00 0.500115E-02 - queue fft : 0.412476E+01 0.468722E-01 - queue fft (serial) : 0.225000E+01 0.255682E-01 - queue fft (message passing): 0.156104E+01 0.177391E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:11 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.093 0.330 > - a2=< -0.043 11.002 0.018 > - a3=< -1.354 -0.049 9.809 > - reciprocal: b1=< 0.940 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.651 b= 11.002 c= 9.902 - alpha= 90.160 beta= 95.010 gamma= 91.019 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62941699 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087984437E+03 -0.11123E-04 0.18972E-02 - 20 -0.2087984645E+03 -0.24519E-06 0.71255E-06 - 30 -0.2087984650E+03 -0.65892E-08 0.15304E-07 - 40 -0.2087984650E+03 -0.85834E-09 0.27784E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087984650E+03 ( -0.99428E+01/ion) - total orbital energy: 0.2321017310E+02 ( 0.48355E+00/electron) - hartree energy : 0.4732321571E+02 ( 0.98590E+00/electron) - exc-corr energy : -0.5271503048E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001432593E+03 ( -0.95306E+01/ion) - - kinetic (planewave) : 0.1489035860E+03 ( 0.31022E+01/electron) - V_local (planewave) : -0.1479809815E+03 ( -0.30829E+01/electron) - V_nl (planewave) : -0.4185995364E+01 ( -0.87208E-01/electron) - V_Coul (planewave) : 0.9464643141E+02 ( 0.19718E+01/electron) - V_xc. (planewave) : -0.6817286738E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8441261643E+00 - - orbital energies: - 0.6301678E+00 ( 17.148eV) - 0.6082957E+00 ( 16.553eV) - 0.6027163E+00 ( 16.401eV) - 0.5795066E+00 ( 15.769eV) - 0.5716117E+00 ( 15.554eV) - 0.5522143E+00 ( 15.027eV) - 0.5337187E+00 ( 14.523eV) - 0.5060610E+00 ( 13.771eV) - 0.4953849E+00 ( 13.480eV) - 0.4926639E+00 ( 13.406eV) - 0.4807064E+00 ( 13.081eV) - 0.4757317E+00 ( 12.945eV) - 0.4674407E+00 ( 12.720eV) - 0.4548650E+00 ( 12.378eV) - 0.4403971E+00 ( 11.984eV) - 0.4251037E+00 ( 11.568eV) - 0.4245002E+00 ( 11.551eV) - 0.4046605E+00 ( 11.011eV) - 0.3791891E+00 ( 10.318eV) - 0.3679874E+00 ( 10.014eV) - 0.3611527E+00 ( 9.828eV) - 0.3392156E+00 ( 9.231eV) - 0.3312218E+00 ( 9.013eV) - 0.3282874E+00 ( 8.933eV) - 0.3073353E+00 ( 8.363eV) - 0.2946576E+00 ( 8.018eV) - 0.2937527E+00 ( 7.993eV) - 0.2863111E+00 ( 7.791eV) - 0.2645094E+00 ( 7.198eV) - 0.2374413E+00 ( 6.461eV) - 0.2118460E+00 ( 5.765eV) - 0.1930947E+00 ( 5.254eV) - 0.1817408E+00 ( 4.945eV) - 0.1687963E+00 ( 4.593eV) - 0.1648128E+00 ( 4.485eV) - 0.1172281E+00 ( 3.190eV) - -0.5612679E-01 ( -1.527eV) - -0.8303581E-01 ( -2.260eV) - -0.1133434E+00 ( -3.084eV) - -0.1429076E+00 ( -3.889eV) - -0.1519258E+00 ( -4.134eV) - -0.1698648E+00 ( -4.622eV) - -0.1700358E+00 ( -4.627eV) - -0.2359747E+00 ( -6.421eV) - -0.2374752E+00 ( -6.462eV) - -0.2818122E+00 ( -7.669eV) - -0.3191992E+00 ( -8.686eV) - -0.4075381E+00 ( -11.090eV) - - Total PSPW energy : -0.2087984650E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311842E+01 - main loop : 0.125191E+02 - epilogue : 0.409110E-01 - total : 0.156784E+02 - cputime/step: 0.150833E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102308E+00 0.123263E-02 - dot products : 0.238426E+01 0.287261E-01 - geodesic : 0.238507E+01 0.287358E-01 - ffm_dgemm : 0.452904E+00 0.545667E-02 - fmf_dgemm : 0.176076E+01 0.212140E-01 - m_diagonalize : 0.427635E-01 0.515223E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297509E+00 0.358445E-02 - local pseudopotentials : 0.724077E-03 0.872382E-05 - non-local pseudopotentials : 0.293250E+01 0.353313E-01 - hartree potentials : 0.115340E-01 0.138964E-03 - ion-ion interaction : 0.120636E+01 0.145344E-01 - structure factors : 0.957766E-01 0.115393E-02 - phase factors : 0.529289E-04 0.637698E-06 - masking and packing : 0.421534E+00 0.507872E-02 - queue fft : 0.387349E+01 0.466686E-01 - queue fft (serial) : 0.212451E+01 0.255965E-01 - queue fft (message passing): 0.145477E+01 0.175273E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991901060792 48.00000000000000 8.0989392081676215E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.047 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.143 beta= 94.983 gamma= 91.026 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62952607 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087936858E+03 -0.92012E-05 0.18101E-02 - 20 -0.2087937033E+03 -0.20100E-06 0.58627E-06 - 30 -0.2087937038E+03 -0.54810E-08 0.12371E-07 - 40 -0.2087937038E+03 -0.86025E-09 0.19231E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087937038E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2321197471E+02 ( 0.48358E+00/electron) - hartree energy : 0.4725285714E+02 ( 0.98443E+00/electron) - exc-corr energy : -0.5271205935E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2002095840E+03 ( -0.95338E+01/ion) - - kinetic (planewave) : 0.1488745667E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1478214177E+03 ( -0.30796E+01/electron) - V_nl (planewave) : -0.4178066600E+01 ( -0.87043E-01/electron) - V_Coul (planewave) : 0.9450571428E+02 ( 0.19689E+01/electron) - V_xc. (planewave) : -0.6816882196E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440836791E+00 - - orbital energies: - 0.6299320E+00 ( 17.141eV) - 0.6084047E+00 ( 16.556eV) - 0.6030570E+00 ( 16.410eV) - 0.5794268E+00 ( 15.767eV) - 0.5716927E+00 ( 15.557eV) - 0.5531028E+00 ( 15.051eV) - 0.5333138E+00 ( 14.512eV) - 0.5064895E+00 ( 13.782eV) - 0.4952225E+00 ( 13.476eV) - 0.4927944E+00 ( 13.410eV) - 0.4803807E+00 ( 13.072eV) - 0.4751611E+00 ( 12.930eV) - 0.4675644E+00 ( 12.723eV) - 0.4551287E+00 ( 12.385eV) - 0.4405622E+00 ( 11.988eV) - 0.4248266E+00 ( 11.560eV) - 0.4245419E+00 ( 11.552eV) - 0.4055066E+00 ( 11.034eV) - 0.3795911E+00 ( 10.329eV) - 0.3681496E+00 ( 10.018eV) - 0.3617129E+00 ( 9.843eV) - 0.3386841E+00 ( 9.216eV) - 0.3303422E+00 ( 8.989eV) - 0.3280589E+00 ( 8.927eV) - 0.3071556E+00 ( 8.358eV) - 0.2945559E+00 ( 8.015eV) - 0.2937136E+00 ( 7.992eV) - 0.2868423E+00 ( 7.805eV) - 0.2646424E+00 ( 7.201eV) - 0.2372570E+00 ( 6.456eV) - 0.2119813E+00 ( 5.768eV) - 0.1934942E+00 ( 5.265eV) - 0.1818167E+00 ( 4.948eV) - 0.1681395E+00 ( 4.575eV) - 0.1645313E+00 ( 4.477eV) - 0.1165866E+00 ( 3.173eV) - -0.5583629E-01 ( -1.519eV) - -0.8221337E-01 ( -2.237eV) - -0.1129464E+00 ( -3.073eV) - -0.1431121E+00 ( -3.894eV) - -0.1511608E+00 ( -4.113eV) - -0.1702711E+00 ( -4.633eV) - -0.1710846E+00 ( -4.655eV) - -0.2364667E+00 ( -6.435eV) - -0.2370212E+00 ( -6.450eV) - -0.2817205E+00 ( -7.666eV) - -0.3186905E+00 ( -8.672eV) - -0.4078525E+00 ( -11.098eV) - - Total PSPW energy : -0.2087937038E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314943E+01 - main loop : 0.124674E+02 - epilogue : 0.370739E-01 - total : 0.156539E+02 - cputime/step: 0.152041E+00 ( 82 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.101470E+00 0.123744E-02 - dot products : 0.230892E+01 0.281576E-01 - geodesic : 0.224722E+01 0.274052E-01 - ffm_dgemm : 0.441369E+00 0.538255E-02 - fmf_dgemm : 0.180297E+01 0.219875E-01 - m_diagonalize : 0.421026E-01 0.513446E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293775E+00 0.358262E-02 - local pseudopotentials : 0.574112E-03 0.700137E-05 - non-local pseudopotentials : 0.304886E+01 0.371812E-01 - hartree potentials : 0.115964E-01 0.141420E-03 - ion-ion interaction : 0.119800E+01 0.146098E-01 - structure factors : 0.945544E-01 0.115310E-02 - phase factors : 0.660419E-04 0.805390E-06 - masking and packing : 0.416127E+00 0.507472E-02 - queue fft : 0.386765E+01 0.471664E-01 - queue fft (serial) : 0.210414E+01 0.256603E-01 - queue fft (message passing): 0.146817E+01 0.179045E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.047 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.899 - alpha= 90.143 beta= 94.983 gamma= 91.026 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62952607 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087939505E+03 -0.30394E-06 0.65045E-04 - 20 -0.2087939511E+03 -0.57730E-08 0.19733E-07 - 30 -0.2087939511E+03 -0.72882E-09 0.22729E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:31:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087939511E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2320797367E+02 ( 0.48350E+00/electron) - hartree energy : 0.4726478828E+02 ( 0.98468E+00/electron) - exc-corr energy : -0.5271294909E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001942138E+03 ( -0.95331E+01/ion) - - kinetic (planewave) : 0.1488788221E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1478508894E+03 ( -0.30802E+01/electron) - V_nl (planewave) : -0.4179509142E+01 ( -0.87073E-01/electron) - V_Coul (planewave) : 0.9452957657E+02 ( 0.19694E+01/electron) - V_xc. (planewave) : -0.6817002642E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8441150102E+00 - - orbital energies: - 0.6298880E+00 ( 17.140eV) - 0.6083267E+00 ( 16.554eV) - 0.6029454E+00 ( 16.407eV) - 0.5793462E+00 ( 15.765eV) - 0.5716905E+00 ( 15.557eV) - 0.5530535E+00 ( 15.049eV) - 0.5332603E+00 ( 14.511eV) - 0.5064420E+00 ( 13.781eV) - 0.4952294E+00 ( 13.476eV) - 0.4926988E+00 ( 13.407eV) - 0.4804054E+00 ( 13.073eV) - 0.4751371E+00 ( 12.929eV) - 0.4674872E+00 ( 12.721eV) - 0.4550973E+00 ( 12.384eV) - 0.4406430E+00 ( 11.991eV) - 0.4247528E+00 ( 11.558eV) - 0.4245250E+00 ( 11.552eV) - 0.4055329E+00 ( 11.035eV) - 0.3797318E+00 ( 10.333eV) - 0.3681200E+00 ( 10.017eV) - 0.3616550E+00 ( 9.841eV) - 0.3385671E+00 ( 9.213eV) - 0.3302980E+00 ( 8.988eV) - 0.3281019E+00 ( 8.928eV) - 0.3071383E+00 ( 8.358eV) - 0.2943004E+00 ( 8.008eV) - 0.2936878E+00 ( 7.992eV) - 0.2867972E+00 ( 7.804eV) - 0.2646435E+00 ( 7.201eV) - 0.2372697E+00 ( 6.456eV) - 0.2119116E+00 ( 5.766eV) - 0.1934927E+00 ( 5.265eV) - 0.1819477E+00 ( 4.951eV) - 0.1680737E+00 ( 4.574eV) - 0.1643881E+00 ( 4.473eV) - 0.1164605E+00 ( 3.169eV) - -0.5587459E-01 ( -1.520eV) - -0.8229082E-01 ( -2.239eV) - -0.1130076E+00 ( -3.075eV) - -0.1431760E+00 ( -3.896eV) - -0.1511619E+00 ( -4.113eV) - -0.1704091E+00 ( -4.637eV) - -0.1712584E+00 ( -4.660eV) - -0.2364715E+00 ( -6.435eV) - -0.2369837E+00 ( -6.449eV) - -0.2818246E+00 ( -7.669eV) - -0.3186729E+00 ( -8.672eV) - -0.4079287E+00 ( -11.100eV) - - Total PSPW energy : -0.2087939511E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223877E+00 - main loop : 0.898878E+01 - epilogue : 0.408781E-01 - total : 0.925354E+01 - cputime/step: 0.154979E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.730951E-01 0.126026E-02 - dot products : 0.166489E+01 0.287050E-01 - geodesic : 0.167515E+01 0.288819E-01 - ffm_dgemm : 0.317686E+00 0.547735E-02 - fmf_dgemm : 0.128346E+01 0.221287E-01 - m_diagonalize : 0.296628E-01 0.511428E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.207922E+00 0.358485E-02 - local pseudopotentials : 0.798941E-03 0.137748E-04 - non-local pseudopotentials : 0.214299E+01 0.369481E-01 - hartree potentials : 0.816441E-02 0.140766E-03 - ion-ion interaction : 0.904233E+00 0.155902E-01 - structure factors : 0.689721E-01 0.118917E-02 - phase factors : 0.660419E-04 0.113865E-05 - masking and packing : 0.299620E+00 0.516586E-02 - queue fft : 0.273443E+01 0.471454E-01 - queue fft (serial) : 0.148820E+01 0.256585E-01 - queue fft (message passing): 0.104048E+01 0.179393E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:31:52 2011 <<< -warning: line search wanted E= -208.804281 found E= -208.785062 Giving up search, set alpha= 0.04 - - -------- - Step 77 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.01606513 5.30154269 3.09314774 - 2 Si 14.0000 4.23009562 5.56000136 7.06453270 - 3 Si 14.0000 1.21137468 9.70864214 4.25988411 - 4 Si 14.0000 4.03478607 1.15290192 5.89779633 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91216651 7.73977141 8.85809420 - 7 Mg 12.0000 4.33399424 3.12177264 1.29958624 - 8 O 8.0000 0.58027189 8.23277378 1.76573396 - 9 O 8.0000 4.66588886 2.62877028 8.39194648 - 10 O 8.0000 3.52974990 6.78563339 4.01022469 - 11 O 8.0000 1.71641085 4.07591067 6.14745575 - 12 O 8.0000 1.55349705 4.55465308 0.30295677 - 13 O 8.0000 3.69266371 6.30689098 9.85472367 - 14 O 8.0000 1.86361152 1.32978984 2.56247798 - 15 O 8.0000 3.38254924 9.53175422 7.59520246 - 16 O 8.0000 4.84278902 10.45001540 3.49916965 - 17 O 8.0000 0.40337173 0.41152865 6.65851079 - 18 O 8.0000 -0.05616668 7.30044280 5.79212300 - 19 O 8.0000 5.30232744 3.56110126 4.36555744 - 20 H 1.0000 4.77300371 7.82987214 2.94766418 - 21 H 1.0000 0.47315704 3.03167191 7.21001626 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.048 9.806 > - a= 6.652 b= 11.003 c= 9.900 - alpha= 90.147 beta= 94.990 gamma= 91.025 - omega= 721.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:31:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.093 0.332 > - a2=< -0.043 11.003 0.019 > - a3=< -1.353 -0.048 9.806 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.900 - alpha= 90.147 beta= 94.990 gamma= 91.025 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62949881 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:31:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087923525E+03 -0.82903E-06 0.18621E-03 - 20 -0.2087923540E+03 -0.11065E-07 0.39548E-07 - 30 -0.2087923540E+03 -0.79123E-09 0.39880E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087923540E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2321331757E+02 ( 0.48361E+00/electron) - hartree energy : 0.4726359514E+02 ( 0.98466E+00/electron) - exc-corr energy : -0.5271196805E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2001988255E+03 ( -0.95333E+01/ion) - - kinetic (planewave) : 0.1488738252E+03 ( 0.31015E+01/electron) - V_local (planewave) : -0.1478429628E+03 ( -0.30801E+01/electron) - V_nl (planewave) : -0.4176017955E+01 ( -0.87000E-01/electron) - V_Coul (planewave) : 0.9452719028E+02 ( 0.19693E+01/electron) - V_xc. (planewave) : -0.6816871718E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8440738824E+00 - - orbital energies: - 0.6299888E+00 ( 17.143eV) - 0.6084390E+00 ( 16.557eV) - 0.6029988E+00 ( 16.409eV) - 0.5794800E+00 ( 15.769eV) - 0.5716871E+00 ( 15.557eV) - 0.5528995E+00 ( 15.045eV) - 0.5333784E+00 ( 14.514eV) - 0.5064083E+00 ( 13.780eV) - 0.4953005E+00 ( 13.478eV) - 0.4928310E+00 ( 13.411eV) - 0.4804638E+00 ( 13.074eV) - 0.4753480E+00 ( 12.935eV) - 0.4675946E+00 ( 12.724eV) - 0.4551443E+00 ( 12.385eV) - 0.4405304E+00 ( 11.988eV) - 0.4249126E+00 ( 11.563eV) - 0.4245657E+00 ( 11.553eV) - 0.4052883E+00 ( 11.029eV) - 0.3794899E+00 ( 10.327eV) - 0.3681293E+00 ( 10.017eV) - 0.3616094E+00 ( 9.840eV) - 0.3388809E+00 ( 9.221eV) - 0.3305650E+00 ( 8.995eV) - 0.3280996E+00 ( 8.928eV) - 0.3072067E+00 ( 8.360eV) - 0.2946765E+00 ( 8.019eV) - 0.2937355E+00 ( 7.993eV) - 0.2867216E+00 ( 7.802eV) - 0.2646325E+00 ( 7.201eV) - 0.2373044E+00 ( 6.457eV) - 0.2119751E+00 ( 5.768eV) - 0.1933978E+00 ( 5.263eV) - 0.1817721E+00 ( 4.946eV) - 0.1683308E+00 ( 4.581eV) - 0.1646346E+00 ( 4.480eV) - 0.1168012E+00 ( 3.178eV) - -0.5591187E-01 ( -1.521eV) - -0.8240502E-01 ( -2.242eV) - -0.1130365E+00 ( -3.076eV) - -0.1430684E+00 ( -3.893eV) - -0.1513661E+00 ( -4.119eV) - -0.1701829E+00 ( -4.631eV) - -0.1707488E+00 ( -4.646eV) - -0.2367280E+00 ( -6.442eV) - -0.2367958E+00 ( -6.444eV) - -0.2817186E+00 ( -7.666eV) - -0.3188400E+00 ( -8.676eV) - -0.4077615E+00 ( -11.096eV) - - Total PSPW energy : -0.2087923540E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00555 -0.01482 0.02104 ) - 2 Si ( -0.00555 0.01482 -0.02104 ) - 3 Si ( -0.00451 -0.00834 0.02960 ) - 4 Si ( 0.00451 0.00834 -0.02960 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01022 0.00063 0.01029 ) - 7 Mg ( 0.01022 -0.00063 -0.01029 ) - 8 O ( 0.04098 0.02745 -0.01665 ) - 9 O ( -0.04098 -0.02745 0.01665 ) - 10 O ( -0.01428 0.03568 -0.01392 ) - 11 O ( 0.01428 -0.03568 0.01392 ) - 12 O ( 0.02073 -0.01527 0.03308 ) - 13 O ( -0.02073 0.01527 -0.03308 ) - 14 O ( -0.03139 -0.00182 0.03165 ) - 15 O ( 0.03139 0.00182 -0.03165 ) - 16 O ( -0.03076 0.03824 0.02566 ) - 17 O ( 0.03076 -0.03824 -0.02566 ) - 18 O ( 0.03139 0.00028 0.00553 ) - 19 O ( -0.03139 -0.00028 -0.00553 ) - 20 H ( -0.00158 -0.00863 -0.00750 ) - 21 H ( 0.00158 0.00863 0.00750 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.168610E+00 - |F|/nion = 0.802906E-02 - max|Fatom|= 0.553819E-01 ( 2.848eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.02763 0.03658 -0.05094 ) - ( 0.04678 -0.00984 -0.07115 ) - ( -0.05815 -0.06211 0.09196 ) - =================================================== - |S| = 0.16655E+00 - pressure = 0.182E-01 au - = 0.534E+01 Mbar - = 0.534E+03 GPa - = 0.527E+07 atm - - - dE/da = -0.03115 - dE/db = -0.01009 - dE/dc = 0.09840 - dE/dalpha = 0.70513 - dE/dbeta = 0.37771 - dE/dgamma = -0.30602 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310595E+01 - main loop : 0.141879E+02 - epilogue : 0.406780E-01 - total : 0.173345E+02 - cputime/step: 0.228837E+00 ( 62 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.106146E+00 0.171204E-02 - dot products : 0.196889E+01 0.317562E-01 - geodesic : 0.176412E+01 0.284535E-01 - ffm_dgemm : 0.334054E+00 0.538797E-02 - fmf_dgemm : 0.135375E+01 0.218347E-01 - m_diagonalize : 0.317335E-01 0.511831E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.222156E+00 0.358315E-02 - local pseudopotentials : 0.530982E-02 0.856423E-04 - non-local pseudopotentials : 0.259826E+01 0.419074E-01 - hartree potentials : 0.869441E-02 0.140232E-03 - ion-ion interaction : 0.185996E+01 0.299994E-01 - structure factors : 0.873170E-01 0.140834E-02 - phase factors : 0.679493E-04 0.109596E-05 - masking and packing : 0.340709E+00 0.549530E-02 - queue fft : 0.293447E+01 0.473301E-01 - queue fft (serial) : 0.159249E+01 0.256854E-01 - queue fft (message passing): 0.112233E+01 0.181021E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:09 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 77 -208.79235398 7.1D-03 0.42256 0.18624 0.00022 0.00081 6089.3 - ok ok - - Forcing step in negative mode 1 eval=-3.7D+03 grad= 4.9D-01 step=-9.0D-03 - Taking step in negative mode 2 eval=-2.7D+00 grad= 6.4D-02 step=-2.4D-02 - Restricting large step in mode 3 eval= 1.0D+00 step= 6.9D-01 new= 3.0D-01 - Restricting overall step due to large component. alpha= 0.39 - Restricting overall step due to uphill motion. alpha= 0.20 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995073533889 47.99999999999999 4.9264661107883967E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.334 > - a2=< -0.044 11.003 0.020 > - a3=< -1.353 -0.046 9.804 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.897 - alpha= 90.133 beta= 94.974 gamma= 91.031 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62958665 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087950067E+03 -0.91322E-03 0.17970E+00 - 20 -0.2087967377E+03 -0.19951E-04 0.64041E-04 - 30 -0.2087967786E+03 -0.50404E-06 0.12093E-05 - 40 -0.2087967798E+03 -0.15998E-07 0.32158E-07 - 50 -0.2087967798E+03 -0.95956E-09 0.84528E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087967798E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2322467917E+02 ( 0.48385E+00/electron) - hartree energy : 0.4671899891E+02 ( 0.97331E+00/electron) - exc-corr energy : -0.5267403717E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007463239E+03 ( -0.95593E+01/ion) - - kinetic (planewave) : 0.1486882881E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1466268058E+03 ( -0.30547E+01/electron) - V_nl (planewave) : -0.4156899961E+01 ( -0.86602E-01/electron) - V_Coul (planewave) : 0.9343799783E+02 ( 0.19466E+01/electron) - V_xc. (planewave) : -0.6811790100E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8438029016E+00 - - orbital energies: - 0.6289092E+00 ( 17.114eV) - 0.6096353E+00 ( 16.589eV) - 0.6072612E+00 ( 16.525eV) - 0.5788043E+00 ( 15.750eV) - 0.5721788E+00 ( 15.570eV) - 0.5625111E+00 ( 15.307eV) - 0.5335278E+00 ( 14.518eV) - 0.5124532E+00 ( 13.945eV) - 0.4922281E+00 ( 13.394eV) - 0.4916385E+00 ( 13.378eV) - 0.4769754E+00 ( 12.979eV) - 0.4687251E+00 ( 12.755eV) - 0.4667630E+00 ( 12.701eV) - 0.4548012E+00 ( 12.376eV) - 0.4395427E+00 ( 11.961eV) - 0.4238837E+00 ( 11.535eV) - 0.4235863E+00 ( 11.526eV) - 0.4133088E+00 ( 11.247eV) - 0.3801291E+00 ( 10.344eV) - 0.3695648E+00 ( 10.056eV) - 0.3646910E+00 ( 9.924eV) - 0.3343310E+00 ( 9.098eV) - 0.3263870E+00 ( 8.882eV) - 0.3240645E+00 ( 8.818eV) - 0.3040421E+00 ( 8.273eV) - 0.2967595E+00 ( 8.075eV) - 0.2916421E+00 ( 7.936eV) - 0.2907537E+00 ( 7.912eV) - 0.2652532E+00 ( 7.218eV) - 0.2345140E+00 ( 6.382eV) - 0.2138872E+00 ( 5.820eV) - 0.1975319E+00 ( 5.375eV) - 0.1759683E+00 ( 4.788eV) - 0.1641383E+00 ( 4.466eV) - 0.1631625E+00 ( 4.440eV) - 0.1126958E+00 ( 3.067eV) - -0.5285787E-01 ( -1.438eV) - -0.7527623E-01 ( -2.048eV) - -0.1079679E+00 ( -2.938eV) - -0.1409734E+00 ( -3.836eV) - -0.1442680E+00 ( -3.926eV) - -0.1714259E+00 ( -4.665eV) - -0.1796711E+00 ( -4.889eV) - -0.2293109E+00 ( -6.240eV) - -0.2469542E+00 ( -6.720eV) - -0.2803601E+00 ( -7.629eV) - -0.3144258E+00 ( -8.556eV) - -0.4104186E+00 ( -11.168eV) - - Total PSPW energy : -0.2087967798E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317697E+01 - main loop : 0.168037E+02 - epilogue : 0.408080E-01 - total : 0.200215E+02 - cputime/step: 0.154162E+00 ( 109 evalulations, 48 linesearches) - - -Time spent doing total step - FFTs : 0.135639E+00 0.124440E-02 - dot products : 0.328592E+01 0.301461E-01 - geodesic : 0.344630E+01 0.316174E-01 - ffm_dgemm : 0.608574E+00 0.558324E-02 - fmf_dgemm : 0.243268E+01 0.223181E-01 - m_diagonalize : 0.572202E-01 0.524956E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.389372E+00 0.357222E-02 - local pseudopotentials : 0.728846E-03 0.668666E-05 - non-local pseudopotentials : 0.393639E+01 0.361137E-01 - hartree potentials : 0.151370E-01 0.138871E-03 - ion-ion interaction : 0.149407E+01 0.137070E-01 - structure factors : 0.121217E+00 0.111208E-02 - phase factors : 0.507832E-04 0.465901E-06 - masking and packing : 0.547710E+00 0.502486E-02 - queue fft : 0.513152E+01 0.470782E-01 - queue fft (serial) : 0.279513E+01 0.256434E-01 - queue fft (message passing): 0.195056E+01 0.178950E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:29 2011 <<< - Line search: - step= 0.20 grad=-2.2D-01 hess= 1.0D+00 energy= -208.796780 mode=downhill - new step= 0.11 predicted energy= -208.804260 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.020 > - a3=< -1.353 -0.047 9.805 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.898 - alpha= 90.139 beta= 94.981 gamma= 91.028 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62954781 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087951878E+03 -0.17742E-03 0.35462E-01 - 20 -0.2087955244E+03 -0.38570E-05 0.12289E-04 - 30 -0.2087955323E+03 -0.97194E-07 0.23671E-06 - 40 -0.2087955326E+03 -0.32067E-08 0.63846E-08 - 50 -0.2087955326E+03 -0.82126E-09 0.85010E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:32:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087955326E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2321838322E+02 ( 0.48372E+00/electron) - hartree energy : 0.4694844763E+02 ( 0.97809E+00/electron) - exc-corr energy : -0.5269095345E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2005151017E+03 ( -0.95483E+01/ion) - - kinetic (planewave) : 0.1487634008E+03 ( 0.30992E+01/electron) - V_local (planewave) : -0.1471336110E+03 ( -0.30653E+01/electron) - V_nl (planewave) : -0.4167714863E+01 ( -0.86827E-01/electron) - V_Coul (planewave) : 0.9389689526E+02 ( 0.19562E+01/electron) - V_xc. (planewave) : -0.6814058696E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8439240895E+00 - - orbital energies: - 0.6290206E+00 ( 17.117eV) - 0.6087395E+00 ( 16.565eV) - 0.6053478E+00 ( 16.472eV) - 0.5791335E+00 ( 15.759eV) - 0.5716788E+00 ( 15.556eV) - 0.5584413E+00 ( 15.196eV) - 0.5330467E+00 ( 14.505eV) - 0.5096809E+00 ( 13.869eV) - 0.4933603E+00 ( 13.425eV) - 0.4922675E+00 ( 13.395eV) - 0.4785398E+00 ( 13.022eV) - 0.4715058E+00 ( 12.830eV) - 0.4671943E+00 ( 12.713eV) - 0.4549631E+00 ( 12.380eV) - 0.4401755E+00 ( 11.978eV) - 0.4242144E+00 ( 11.544eV) - 0.4238850E+00 ( 11.535eV) - 0.4099702E+00 ( 11.156eV) - 0.3797584E+00 ( 10.334eV) - 0.3691055E+00 ( 10.044eV) - 0.3634909E+00 ( 9.891eV) - 0.3359432E+00 ( 9.142eV) - 0.3269051E+00 ( 8.896eV) - 0.3268375E+00 ( 8.894eV) - 0.3056023E+00 ( 8.316eV) - 0.2958178E+00 ( 8.050eV) - 0.2927122E+00 ( 7.965eV) - 0.2892938E+00 ( 7.872eV) - 0.2650049E+00 ( 7.211eV) - 0.2360726E+00 ( 6.424eV) - 0.2132537E+00 ( 5.803eV) - 0.1953672E+00 ( 5.316eV) - 0.1792670E+00 ( 4.878eV) - 0.1651541E+00 ( 4.494eV) - 0.1643589E+00 ( 4.472eV) - 0.1141567E+00 ( 3.106eV) - -0.5406316E-01 ( -1.471eV) - -0.7820288E-01 ( -2.128eV) - -0.1101072E+00 ( -2.996eV) - -0.1423798E+00 ( -3.874eV) - -0.1471914E+00 ( -4.005eV) - -0.1709138E+00 ( -4.651eV) - -0.1761738E+00 ( -4.794eV) - -0.2321728E+00 ( -6.318eV) - -0.2424801E+00 ( -6.598eV) - -0.2809230E+00 ( -7.644eV) - -0.3162306E+00 ( -8.605eV) - -0.4092366E+00 ( -11.136eV) - - Total PSPW energy : -0.2087955326E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313205E+01 - main loop : 0.155229E+02 - epilogue : 0.366430E-01 - total : 0.186916E+02 - cputime/step: 0.153692E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124718E+00 0.123483E-02 - dot products : 0.296442E+01 0.293507E-01 - geodesic : 0.299145E+01 0.296183E-01 - ffm_dgemm : 0.556176E+00 0.550669E-02 - fmf_dgemm : 0.222099E+01 0.219900E-01 - m_diagonalize : 0.515788E-01 0.510681E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.361024E+00 0.357449E-02 - local pseudopotentials : 0.726938E-03 0.719741E-05 - non-local pseudopotentials : 0.369064E+01 0.365410E-01 - hartree potentials : 0.141804E-01 0.140400E-03 - ion-ion interaction : 0.149540E+01 0.148059E-01 - structure factors : 0.117972E+00 0.116804E-02 - phase factors : 0.598431E-04 0.592506E-06 - masking and packing : 0.502266E+00 0.497293E-02 - queue fft : 0.475229E+01 0.470523E-01 - queue fft (serial) : 0.258881E+01 0.256318E-01 - queue fft (message passing): 0.180405E+01 0.178619E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:32:48 2011 <<< -warning: line search expected E= -208.804260 found E= -208.795533 Backtracking to alpha= 0.20 - - -------- - Step 78 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.10197157 5.18421077 3.19007462 - 2 Si 14.0000 4.14525234 5.67857510 6.96797083 - 3 Si 14.0000 1.21253572 9.67381416 4.33623266 - 4 Si 14.0000 4.03468819 1.18897171 5.82181279 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.94003709 7.76138001 8.85198058 - 7 Mg 12.0000 4.30718681 3.10140586 1.30606488 - 8 O 8.0000 0.67186133 8.26887810 1.77923506 - 9 O 8.0000 4.57536257 2.59390777 8.37881039 - 10 O 8.0000 3.55903898 6.84733110 3.96913654 - 11 O 8.0000 1.68818493 4.01545477 6.18890892 - 12 O 8.0000 1.55388777 4.55129936 0.30729848 - 13 O 8.0000 3.69333613 6.31148651 9.85074698 - 14 O 8.0000 1.81799672 1.30232091 2.62041682 - 15 O 8.0000 3.42922718 9.56046496 7.53762863 - 16 O 8.0000 4.82820152 10.50307585 3.44853294 - 17 O 8.0000 0.41902239 0.35971002 6.70951251 - 18 O 8.0000 -0.02728925 7.29307067 5.80046322 - 19 O 8.0000 5.27451315 3.56971520 4.35758224 - 20 H 1.0000 4.91626586 7.67897271 2.81140792 - 21 H 1.0000 0.33095805 3.18381316 7.34663753 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.094 0.334 > - a2=< -0.044 11.003 0.020 > - a3=< -1.353 -0.046 9.804 > - a= 6.652 b= 11.003 c= 9.897 - alpha= 90.133 beta= 94.974 gamma= 91.031 - omega= 721.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:32:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.334 > - a2=< -0.044 11.003 0.020 > - a3=< -1.353 -0.046 9.804 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.897 - alpha= 90.133 beta= 94.974 gamma= 91.031 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62958665 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:32:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087964337E+03 -0.17787E-03 0.35463E-01 - 20 -0.2087967716E+03 -0.39149E-05 0.12461E-04 - 30 -0.2087967796E+03 -0.96765E-07 0.23426E-06 - 40 -0.2087967798E+03 -0.31626E-08 0.63012E-08 - 50 -0.2087967798E+03 -0.69078E-09 0.84991E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087967798E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2322467382E+02 ( 0.48385E+00/electron) - hartree energy : 0.4671899313E+02 ( 0.97331E+00/electron) - exc-corr energy : -0.5267403592E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007463239E+03 ( -0.95593E+01/ion) - - kinetic (planewave) : 0.1486882820E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1466267969E+03 ( -0.30547E+01/electron) - V_nl (planewave) : -0.4156898288E+01 ( -0.86602E-01/electron) - V_Coul (planewave) : 0.9343798626E+02 ( 0.19466E+01/electron) - V_xc. (planewave) : -0.6811789931E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8438029312E+00 - - orbital energies: - 0.6289092E+00 ( 17.114eV) - 0.6096352E+00 ( 16.589eV) - 0.6072611E+00 ( 16.525eV) - 0.5788043E+00 ( 15.750eV) - 0.5721787E+00 ( 15.570eV) - 0.5625110E+00 ( 15.307eV) - 0.5335277E+00 ( 14.518eV) - 0.5124531E+00 ( 13.945eV) - 0.4922280E+00 ( 13.394eV) - 0.4916385E+00 ( 13.378eV) - 0.4769752E+00 ( 12.979eV) - 0.4687251E+00 ( 12.755eV) - 0.4667630E+00 ( 12.701eV) - 0.4548011E+00 ( 12.376eV) - 0.4395426E+00 ( 11.961eV) - 0.4238837E+00 ( 11.535eV) - 0.4235861E+00 ( 11.526eV) - 0.4133086E+00 ( 11.247eV) - 0.3801290E+00 ( 10.344eV) - 0.3695647E+00 ( 10.056eV) - 0.3646910E+00 ( 9.924eV) - 0.3343309E+00 ( 9.098eV) - 0.3263868E+00 ( 8.882eV) - 0.3240646E+00 ( 8.818eV) - 0.3040420E+00 ( 8.273eV) - 0.2967595E+00 ( 8.075eV) - 0.2916421E+00 ( 7.936eV) - 0.2907537E+00 ( 7.912eV) - 0.2652531E+00 ( 7.218eV) - 0.2345139E+00 ( 6.381eV) - 0.2138873E+00 ( 5.820eV) - 0.1975318E+00 ( 5.375eV) - 0.1759683E+00 ( 4.788eV) - 0.1641383E+00 ( 4.466eV) - 0.1631626E+00 ( 4.440eV) - 0.1126959E+00 ( 3.067eV) - -0.5285787E-01 ( -1.438eV) - -0.7527638E-01 ( -2.048eV) - -0.1079679E+00 ( -2.938eV) - -0.1409735E+00 ( -3.836eV) - -0.1442682E+00 ( -3.926eV) - -0.1714258E+00 ( -4.665eV) - -0.1796711E+00 ( -4.889eV) - -0.2293111E+00 ( -6.240eV) - -0.2469542E+00 ( -6.720eV) - -0.2803602E+00 ( -7.629eV) - -0.3144260E+00 ( -8.556eV) - -0.4104185E+00 ( -11.168eV) - - Total PSPW energy : -0.2087967798E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00056 -0.01301 -0.01211 ) - 2 Si ( 0.00056 0.01301 0.01211 ) - 3 Si ( -0.00447 0.00560 0.00350 ) - 4 Si ( 0.00447 -0.00560 -0.00350 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01867 0.00470 0.01937 ) - 7 Mg ( 0.01867 -0.00470 -0.01937 ) - 8 O ( -0.00577 -0.03080 -0.01524 ) - 9 O ( 0.00577 0.03080 0.01524 ) - 10 O ( -0.01888 0.00180 -0.01301 ) - 11 O ( 0.01888 -0.00180 0.01301 ) - 12 O ( -0.00070 -0.01048 0.04470 ) - 13 O ( 0.00070 0.01048 -0.04470 ) - 14 O ( -0.01078 0.05781 -0.00101 ) - 15 O ( 0.01078 -0.05781 0.00101 ) - 16 O ( -0.01128 -0.02063 0.04534 ) - 17 O ( 0.01128 0.02063 -0.04534 ) - 18 O ( 0.02199 -0.01235 -0.01004 ) - 19 O ( -0.02199 0.01235 0.01004 ) - 20 H ( 0.00094 -0.00332 -0.01056 ) - 21 H ( -0.00094 0.00332 0.01056 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.154313E+00 - |F|/nion = 0.734824E-02 - max|Fatom|= 0.588186E-01 ( 3.025eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.02068 0.04324 -0.04877 ) - ( 0.05845 -0.00340 -0.06765 ) - ( -0.05379 -0.05858 0.09565 ) - =================================================== - |S| = 0.16779E+00 - pressure = 0.239E-01 au - = 0.702E+01 Mbar - = 0.702E+03 GPa - = 0.693E+07 atm - - - dE/da = -0.02418 - dE/db = -0.00367 - dE/dc = 0.10173 - dE/dalpha = 0.67004 - dE/dbeta = 0.35128 - dE/dgamma = -0.38451 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311005E+01 - main loop : 0.204779E+02 - epilogue : 0.365119E-01 - total : 0.236244E+02 - cputime/step: 0.198814E+00 ( 103 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.153454E+00 0.148985E-02 - dot products : 0.324285E+01 0.314840E-01 - geodesic : 0.306610E+01 0.297679E-01 - ffm_dgemm : 0.554498E+00 0.538348E-02 - fmf_dgemm : 0.224227E+01 0.217696E-01 - m_diagonalize : 0.520465E-01 0.505306E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.367990E+00 0.357272E-02 - local pseudopotentials : 0.500727E-02 0.486142E-04 - non-local pseudopotentials : 0.407471E+01 0.395603E-01 - hartree potentials : 0.142980E-01 0.138815E-03 - ion-ion interaction : 0.246079E+01 0.238912E-01 - structure factors : 0.135732E+00 0.131779E-02 - phase factors : 0.598431E-04 0.581001E-06 - masking and packing : 0.529300E+00 0.513884E-02 - queue fft : 0.484745E+01 0.470626E-01 - queue fft (serial) : 0.263835E+01 0.256150E-01 - queue fft (message passing): 0.184297E+01 0.178929E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 78 -208.79677984 -4.4D-03 0.63658 0.18514 0.00684 0.01843 6151.6 - - - Taking step in negative mode 1 eval=-2.7D+00 grad= 9.6D-02 step=-3.5D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978812604500 48.00000000000001 2.1187395499566719E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.099 0.351 > - a2=< -0.047 11.004 0.027 > - a3=< -1.347 -0.035 9.783 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.034 -0.002 0.638 > - lattice: a= 6.657 b= 11.004 c= 9.875 - alpha= 90.034 beta= 94.809 gamma= 91.087 - omega= 720.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63025405 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087851608E+03 -0.20604E-04 0.47137E-02 - 20 -0.2087851992E+03 -0.32986E-06 0.17590E-05 - 30 -0.2087851998E+03 -0.82990E-08 0.19095E-07 - 40 -0.2087851999E+03 -0.82618E-09 0.58858E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087851999E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2326177140E+02 ( 0.48462E+00/electron) - hartree energy : 0.4668481949E+02 ( 0.97260E+00/electron) - exc-corr energy : -0.5268695839E+02 ( -0.10976E+01/electron) - ion-ion energy : -0.2008096177E+03 ( -0.95624E+01/ion) - - kinetic (planewave) : 0.1487097717E+03 ( 0.30981E+01/electron) - V_local (planewave) : -0.1465432533E+03 ( -0.30530E+01/electron) - V_nl (planewave) : -0.4139961660E+01 ( -0.86249E-01/electron) - V_Coul (planewave) : 0.9336963897E+02 ( 0.19452E+01/electron) - V_xc. (planewave) : -0.6813442434E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8435760399E+00 - - orbital energies: - 0.6283450E+00 ( 17.098eV) - 0.6090622E+00 ( 16.574eV) - 0.6072986E+00 ( 16.526eV) - 0.5798515E+00 ( 15.779eV) - 0.5715593E+00 ( 15.553eV) - 0.5611922E+00 ( 15.271eV) - 0.5335331E+00 ( 14.518eV) - 0.5126844E+00 ( 13.951eV) - 0.4930808E+00 ( 13.418eV) - 0.4925859E+00 ( 13.404eV) - 0.4790373E+00 ( 13.035eV) - 0.4693949E+00 ( 12.773eV) - 0.4673356E+00 ( 12.717eV) - 0.4551214E+00 ( 12.385eV) - 0.4415625E+00 ( 12.016eV) - 0.4241802E+00 ( 11.543eV) - 0.4240362E+00 ( 11.539eV) - 0.4139846E+00 ( 11.265eV) - 0.3816396E+00 ( 10.385eV) - 0.3688846E+00 ( 10.038eV) - 0.3648918E+00 ( 9.929eV) - 0.3353081E+00 ( 9.124eV) - 0.3269833E+00 ( 8.898eV) - 0.3247014E+00 ( 8.836eV) - 0.3039812E+00 ( 8.272eV) - 0.2974808E+00 ( 8.095eV) - 0.2928045E+00 ( 7.968eV) - 0.2909648E+00 ( 7.918eV) - 0.2656501E+00 ( 7.229eV) - 0.2357877E+00 ( 6.416eV) - 0.2135478E+00 ( 5.811eV) - 0.1979208E+00 ( 5.386eV) - 0.1770893E+00 ( 4.819eV) - 0.1650470E+00 ( 4.491eV) - 0.1636705E+00 ( 4.454eV) - 0.1127625E+00 ( 3.068eV) - -0.5294638E-01 ( -1.441eV) - -0.7536626E-01 ( -2.051eV) - -0.1094105E+00 ( -2.977eV) - -0.1417461E+00 ( -3.857eV) - -0.1438835E+00 ( -3.915eV) - -0.1711796E+00 ( -4.658eV) - -0.1788211E+00 ( -4.866eV) - -0.2287425E+00 ( -6.224eV) - -0.2457476E+00 ( -6.687eV) - -0.2798354E+00 ( -7.615eV) - -0.3141071E+00 ( -8.547eV) - -0.4102901E+00 ( -11.165eV) - - Total PSPW energy : -0.2087851999E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311924E+01 - main loop : 0.124095E+02 - epilogue : 0.366220E-01 - total : 0.155654E+02 - cputime/step: 0.149512E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101701E+00 0.122531E-02 - dot products : 0.231753E+01 0.279220E-01 - geodesic : 0.228040E+01 0.274747E-01 - ffm_dgemm : 0.466131E+00 0.561604E-02 - fmf_dgemm : 0.179390E+01 0.216133E-01 - m_diagonalize : 0.443609E-01 0.534468E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296670E+00 0.357434E-02 - local pseudopotentials : 0.598192E-03 0.720714E-05 - non-local pseudopotentials : 0.292361E+01 0.352242E-01 - hartree potentials : 0.118542E-01 0.142821E-03 - ion-ion interaction : 0.120194E+01 0.144813E-01 - structure factors : 0.951359E-01 0.114622E-02 - phase factors : 0.600815E-04 0.723873E-06 - masking and packing : 0.419371E+00 0.505267E-02 - queue fft : 0.387554E+01 0.466932E-01 - queue fft (serial) : 0.211871E+01 0.255266E-01 - queue fft (message passing): 0.145521E+01 0.175327E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:27 2011 <<< - Line search: - step= 0.90 grad=-1.0D-02 hess= 2.6D-02 energy= -208.785200 mode=bracket - new step= 0.20 predicted energy= -208.797816 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.095 0.338 > - a2=< -0.044 11.003 0.022 > - a3=< -1.351 -0.044 9.799 > - reciprocal: b1=< 0.939 0.004 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.892 - alpha= 90.111 beta= 94.937 gamma= 91.044 - omega= 721.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62973533 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087889783E+03 -0.13436E-04 0.28391E-02 - 20 -0.2087890026E+03 -0.20319E-06 0.10900E-05 - 30 -0.2087890030E+03 -0.48062E-08 0.11123E-07 - 40 -0.2087890030E+03 -0.96010E-09 0.24548E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087890030E+03 ( -0.99423E+01/ion) - total orbital energy: 0.2323364496E+02 ( 0.48403E+00/electron) - hartree energy : 0.4670611812E+02 ( 0.97304E+00/electron) - exc-corr energy : -0.5267592676E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007608746E+03 ( -0.95600E+01/ion) - - kinetic (planewave) : 0.1486775059E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1465931572E+03 ( -0.30540E+01/electron) - V_nl (planewave) : -0.4142668465E+01 ( -0.86306E-01/electron) - V_Coul (planewave) : 0.9341223624E+02 ( 0.19461E+01/electron) - V_xc. (planewave) : -0.6812027152E+02 ( -0.14192E+01/electron) - Virial Coefficient : -0.8437312705E+00 - - orbital energies: - 0.6288677E+00 ( 17.112eV) - 0.6094588E+00 ( 16.584eV) - 0.6072147E+00 ( 16.523eV) - 0.5789316E+00 ( 15.754eV) - 0.5722329E+00 ( 15.571eV) - 0.5621906E+00 ( 15.298eV) - 0.5336375E+00 ( 14.521eV) - 0.5125072E+00 ( 13.946eV) - 0.4924172E+00 ( 13.399eV) - 0.4921580E+00 ( 13.392eV) - 0.4774710E+00 ( 12.993eV) - 0.4689457E+00 ( 12.761eV) - 0.4669757E+00 ( 12.707eV) - 0.4549835E+00 ( 12.381eV) - 0.4401181E+00 ( 11.976eV) - 0.4239156E+00 ( 11.535eV) - 0.4237105E+00 ( 11.530eV) - 0.4134615E+00 ( 11.251eV) - 0.3804928E+00 ( 10.354eV) - 0.3693875E+00 ( 10.052eV) - 0.3646793E+00 ( 9.924eV) - 0.3346188E+00 ( 9.106eV) - 0.3265000E+00 ( 8.885eV) - 0.3241981E+00 ( 8.822eV) - 0.3040630E+00 ( 8.274eV) - 0.2968509E+00 ( 8.078eV) - 0.2919316E+00 ( 7.944eV) - 0.2907977E+00 ( 7.913eV) - 0.2653293E+00 ( 7.220eV) - 0.2347955E+00 ( 6.389eV) - 0.2138193E+00 ( 5.818eV) - 0.1975995E+00 ( 5.377eV) - 0.1762270E+00 ( 4.795eV) - 0.1642757E+00 ( 4.470eV) - 0.1632873E+00 ( 4.443eV) - 0.1127484E+00 ( 3.068eV) - -0.5295316E-01 ( -1.441eV) - -0.7531957E-01 ( -2.050eV) - -0.1083270E+00 ( -2.948eV) - -0.1411917E+00 ( -3.842eV) - -0.1442273E+00 ( -3.925eV) - -0.1714236E+00 ( -4.665eV) - -0.1795293E+00 ( -4.885eV) - -0.2292412E+00 ( -6.238eV) - -0.2466969E+00 ( -6.713eV) - -0.2802604E+00 ( -7.626eV) - -0.3143884E+00 ( -8.555eV) - -0.4104183E+00 ( -11.168eV) - - Total PSPW energy : -0.2087890030E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313042E+01 - main loop : 0.123265E+02 - epilogue : 0.362520E-01 - total : 0.154932E+02 - cputime/step: 0.154081E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100234E+00 0.125293E-02 - dot products : 0.229310E+01 0.286638E-01 - geodesic : 0.238788E+01 0.298485E-01 - ffm_dgemm : 0.451694E+00 0.564618E-02 - fmf_dgemm : 0.180481E+01 0.225601E-01 - m_diagonalize : 0.420973E-01 0.526217E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287106E+00 0.358882E-02 - local pseudopotentials : 0.970840E-03 0.121355E-04 - non-local pseudopotentials : 0.287450E+01 0.359312E-01 - hartree potentials : 0.110219E-01 0.137773E-03 - ion-ion interaction : 0.119954E+01 0.149943E-01 - structure factors : 0.925672E-01 0.115709E-02 - phase factors : 0.557899E-04 0.697374E-06 - masking and packing : 0.427314E+00 0.534143E-02 - queue fft : 0.381939E+01 0.477424E-01 - queue fft (serial) : 0.206655E+01 0.258319E-01 - queue fft (message passing): 0.147130E+01 0.183912E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.094 0.335 > - a2=< -0.044 11.003 0.020 > - a3=< -1.352 -0.046 9.803 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.896 - alpha= 90.127 beta= 94.965 gamma= 91.035 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62962382 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087931263E+03 -0.75959E-06 0.13768E-03 - 20 -0.2087931277E+03 -0.12715E-07 0.59105E-07 - 30 -0.2087931277E+03 -0.71090E-09 0.72269E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:33:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087931277E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2322691525E+02 ( 0.48389E+00/electron) - hartree energy : 0.4671390907E+02 ( 0.97321E+00/electron) - exc-corr energy : -0.5267410898E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007499857E+03 ( -0.95595E+01/ion) - - kinetic (planewave) : 0.1486791446E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1466133759E+03 ( -0.30544E+01/electron) - V_nl (planewave) : -0.4148710740E+01 ( -0.86431E-01/electron) - V_Coul (planewave) : 0.9342781813E+02 ( 0.19464E+01/electron) - V_xc. (planewave) : -0.6811796079E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8437782561E+00 - - orbital energies: - 0.6290725E+00 ( 17.118eV) - 0.6096187E+00 ( 16.589eV) - 0.6072664E+00 ( 16.525eV) - 0.5788394E+00 ( 15.751eV) - 0.5723718E+00 ( 15.575eV) - 0.5624558E+00 ( 15.305eV) - 0.5335692E+00 ( 14.519eV) - 0.5124348E+00 ( 13.944eV) - 0.4922145E+00 ( 13.394eV) - 0.4916598E+00 ( 13.379eV) - 0.4770183E+00 ( 12.980eV) - 0.4687950E+00 ( 12.757eV) - 0.4669071E+00 ( 12.705eV) - 0.4548259E+00 ( 12.377eV) - 0.4396937E+00 ( 11.965eV) - 0.4239087E+00 ( 11.535eV) - 0.4236145E+00 ( 11.527eV) - 0.4133366E+00 ( 11.248eV) - 0.3802164E+00 ( 10.346eV) - 0.3695110E+00 ( 10.055eV) - 0.3646955E+00 ( 9.924eV) - 0.3343755E+00 ( 9.099eV) - 0.3263998E+00 ( 8.882eV) - 0.3241159E+00 ( 8.820eV) - 0.3040378E+00 ( 8.273eV) - 0.2967729E+00 ( 8.076eV) - 0.2916719E+00 ( 7.937eV) - 0.2907031E+00 ( 7.910eV) - 0.2652544E+00 ( 7.218eV) - 0.2345458E+00 ( 6.382eV) - 0.2138995E+00 ( 5.821eV) - 0.1975267E+00 ( 5.375eV) - 0.1760600E+00 ( 4.791eV) - 0.1641936E+00 ( 4.468eV) - 0.1632636E+00 ( 4.443eV) - 0.1128095E+00 ( 3.070eV) - -0.5294109E-01 ( -1.441eV) - -0.7531459E-01 ( -2.049eV) - -0.1080962E+00 ( -2.941eV) - -0.1410561E+00 ( -3.838eV) - -0.1442767E+00 ( -3.926eV) - -0.1714483E+00 ( -4.665eV) - -0.1796433E+00 ( -4.888eV) - -0.2293281E+00 ( -6.240eV) - -0.2469026E+00 ( -6.719eV) - -0.2803470E+00 ( -7.629eV) - -0.3144199E+00 ( -8.556eV) - -0.4104239E+00 ( -11.168eV) - - Total PSPW energy : -0.2087931277E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310987E+01 - main loop : 0.951683E+01 - epilogue : 0.369630E-01 - total : 0.126637E+02 - cputime/step: 0.153497E+00 ( 62 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.775516E-01 0.125083E-02 - dot products : 0.179558E+01 0.289610E-01 - geodesic : 0.185633E+01 0.299408E-01 - ffm_dgemm : 0.354619E+00 0.571965E-02 - fmf_dgemm : 0.138893E+01 0.224022E-01 - m_diagonalize : 0.335617E-01 0.541318E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.221894E+00 0.357893E-02 - local pseudopotentials : 0.648022E-03 0.104520E-04 - non-local pseudopotentials : 0.221208E+01 0.356788E-01 - hartree potentials : 0.889397E-02 0.143451E-03 - ion-ion interaction : 0.902582E+00 0.145578E-01 - structure factors : 0.714796E-01 0.115290E-02 - phase factors : 0.631809E-04 0.101905E-05 - masking and packing : 0.318889E+00 0.514337E-02 - queue fft : 0.291662E+01 0.470422E-01 - queue fft (serial) : 0.158600E+01 0.255806E-01 - queue fft (message passing): 0.111092E+01 0.179181E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:33:55 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:33:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.333 > - a2=< -0.043 11.003 0.020 > - a3=< -1.353 -0.047 9.805 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.652 b= 11.003 c= 9.898 - alpha= 90.138 beta= 94.983 gamma= 91.028 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62954948 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:33:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087962582E+03 -0.42653E-06 0.62352E-04 - 20 -0.2087962591E+03 -0.81020E-08 0.44529E-07 - 30 -0.2087962591E+03 -0.80418E-09 0.45704E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087962591E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2322278412E+02 ( 0.48381E+00/electron) - hartree energy : 0.4671998809E+02 ( 0.97333E+00/electron) - exc-corr energy : -0.5267309965E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007426461E+03 ( -0.95592E+01/ion) - - kinetic (planewave) : 0.1486841636E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1466286350E+03 ( -0.30548E+01/electron) - V_nl (planewave) : -0.4156030089E+01 ( -0.86584E-01/electron) - V_Coul (planewave) : 0.9343997617E+02 ( 0.19467E+01/electron) - V_xc. (planewave) : -0.6811669064E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8438113142E+00 - - orbital energies: - 0.6289391E+00 ( 17.114eV) - 0.6096599E+00 ( 16.590eV) - 0.6072661E+00 ( 16.525eV) - 0.5787287E+00 ( 15.748eV) - 0.5722263E+00 ( 15.571eV) - 0.5625717E+00 ( 15.308eV) - 0.5335341E+00 ( 14.518eV) - 0.5124449E+00 ( 13.944eV) - 0.4922393E+00 ( 13.395eV) - 0.4915887E+00 ( 13.377eV) - 0.4768865E+00 ( 12.977eV) - 0.4686841E+00 ( 12.754eV) - 0.4667279E+00 ( 12.700eV) - 0.4547974E+00 ( 12.376eV) - 0.4394509E+00 ( 11.958eV) - 0.4238721E+00 ( 11.534eV) - 0.4235559E+00 ( 11.526eV) - 0.4132815E+00 ( 11.246eV) - 0.3800540E+00 ( 10.342eV) - 0.3696109E+00 ( 10.058eV) - 0.3646824E+00 ( 9.924eV) - 0.3342928E+00 ( 9.097eV) - 0.3263575E+00 ( 8.881eV) - 0.3240118E+00 ( 8.817eV) - 0.3040492E+00 ( 8.274eV) - 0.2967125E+00 ( 8.074eV) - 0.2915929E+00 ( 7.935eV) - 0.2907487E+00 ( 7.912eV) - 0.2652366E+00 ( 7.218eV) - 0.2344497E+00 ( 6.380eV) - 0.2139035E+00 ( 5.821eV) - 0.1975103E+00 ( 5.375eV) - 0.1759170E+00 ( 4.787eV) - 0.1640933E+00 ( 4.465eV) - 0.1631384E+00 ( 4.439eV) - 0.1126960E+00 ( 3.067eV) - -0.5286022E-01 ( -1.438eV) - -0.7527507E-01 ( -2.048eV) - -0.1078948E+00 ( -2.936eV) - -0.1409390E+00 ( -3.835eV) - -0.1442972E+00 ( -3.927eV) - -0.1714532E+00 ( -4.666eV) - -0.1797317E+00 ( -4.891eV) - -0.2293508E+00 ( -6.241eV) - -0.2470321E+00 ( -6.722eV) - -0.2803971E+00 ( -7.630eV) - -0.3144535E+00 ( -8.557eV) - -0.4104359E+00 ( -11.169eV) - - Total PSPW energy : -0.2087962591E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310697E+01 - main loop : 0.901697E+01 - epilogue : 0.394459E-01 - total : 0.121634E+02 - cputime/step: 0.155465E+00 ( 58 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.715497E-01 0.123361E-02 - dot products : 0.172054E+01 0.296645E-01 - geodesic : 0.168646E+01 0.290769E-01 - ffm_dgemm : 0.320228E+00 0.552118E-02 - fmf_dgemm : 0.128002E+01 0.220693E-01 - m_diagonalize : 0.308647E-01 0.532150E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.206976E+00 0.356855E-02 - local pseudopotentials : 0.551939E-03 0.951619E-05 - non-local pseudopotentials : 0.218674E+01 0.377024E-01 - hartree potentials : 0.850439E-02 0.146627E-03 - ion-ion interaction : 0.900456E+00 0.155251E-01 - structure factors : 0.705135E-01 0.121575E-02 - phase factors : 0.550747E-04 0.949564E-06 - masking and packing : 0.280694E+00 0.483954E-02 - queue fft : 0.268907E+01 0.463633E-01 - queue fft (serial) : 0.147699E+01 0.254654E-01 - queue fft (message passing): 0.100237E+01 0.172823E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991193617159 48.00000000000001 8.8063828407314304E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.094 0.335 > - a2=< -0.044 11.003 0.020 > - a3=< -1.352 -0.046 9.803 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.896 - alpha= 90.127 beta= 94.965 gamma= 91.035 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62962382 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087931367E+03 -0.31355E-06 0.54680E-04 - 20 -0.2087931374E+03 -0.54833E-08 0.30995E-07 - 30 -0.2087931374E+03 -0.71583E-09 0.23544E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087931374E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2322712748E+02 ( 0.48390E+00/electron) - hartree energy : 0.4671557209E+02 ( 0.97324E+00/electron) - exc-corr energy : -0.5267413130E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007485602E+03 ( -0.95595E+01/ion) - - kinetic (planewave) : 0.1486793366E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1466164925E+03 ( -0.30545E+01/electron) - V_nl (planewave) : -0.4148861988E+01 ( -0.86435E-01/electron) - V_Coul (planewave) : 0.9343114417E+02 ( 0.19465E+01/electron) - V_xc. (planewave) : -0.6811799878E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8437770304E+00 - - orbital energies: - 0.6290782E+00 ( 17.118eV) - 0.6096122E+00 ( 16.589eV) - 0.6072706E+00 ( 16.525eV) - 0.5788318E+00 ( 15.751eV) - 0.5723898E+00 ( 15.576eV) - 0.5624670E+00 ( 15.306eV) - 0.5335754E+00 ( 14.519eV) - 0.5124499E+00 ( 13.945eV) - 0.4922305E+00 ( 13.394eV) - 0.4916644E+00 ( 13.379eV) - 0.4770129E+00 ( 12.980eV) - 0.4687878E+00 ( 12.756eV) - 0.4669060E+00 ( 12.705eV) - 0.4548271E+00 ( 12.377eV) - 0.4396779E+00 ( 11.964eV) - 0.4239078E+00 ( 11.535eV) - 0.4236239E+00 ( 11.527eV) - 0.4133353E+00 ( 11.248eV) - 0.3802158E+00 ( 10.346eV) - 0.3695091E+00 ( 10.055eV) - 0.3646990E+00 ( 9.924eV) - 0.3343824E+00 ( 9.099eV) - 0.3264065E+00 ( 8.882eV) - 0.3241163E+00 ( 8.820eV) - 0.3040459E+00 ( 8.274eV) - 0.2967780E+00 ( 8.076eV) - 0.2916779E+00 ( 7.937eV) - 0.2907071E+00 ( 7.911eV) - 0.2652516E+00 ( 7.218eV) - 0.2345308E+00 ( 6.382eV) - 0.2138901E+00 ( 5.820eV) - 0.1975285E+00 ( 5.375eV) - 0.1760602E+00 ( 4.791eV) - 0.1642030E+00 ( 4.468eV) - 0.1632733E+00 ( 4.443eV) - 0.1128158E+00 ( 3.070eV) - -0.5294913E-01 ( -1.441eV) - -0.7531294E-01 ( -2.049eV) - -0.1081007E+00 ( -2.942eV) - -0.1410444E+00 ( -3.838eV) - -0.1442708E+00 ( -3.926eV) - -0.1714442E+00 ( -4.665eV) - -0.1796290E+00 ( -4.888eV) - -0.2293315E+00 ( -6.240eV) - -0.2469179E+00 ( -6.719eV) - -0.2803455E+00 ( -7.629eV) - -0.3144151E+00 ( -8.556eV) - -0.4104154E+00 ( -11.168eV) - - Total PSPW energy : -0.2087931374E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316642E+01 - main loop : 0.852634E+01 - epilogue : 0.368090E-01 - total : 0.117296E+02 - cputime/step: 0.152256E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.689776E-01 0.123174E-02 - dot products : 0.157958E+01 0.282067E-01 - geodesic : 0.146732E+01 0.262022E-01 - ffm_dgemm : 0.304099E+00 0.543033E-02 - fmf_dgemm : 0.121179E+01 0.216392E-01 - m_diagonalize : 0.293550E-01 0.524197E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.199898E+00 0.356961E-02 - local pseudopotentials : 0.643969E-03 0.114994E-04 - non-local pseudopotentials : 0.210841E+01 0.376502E-01 - hartree potentials : 0.818396E-02 0.146142E-03 - ion-ion interaction : 0.899989E+00 0.160712E-01 - structure factors : 0.694237E-01 0.123971E-02 - phase factors : 0.598431E-04 0.106863E-05 - masking and packing : 0.265895E+00 0.474813E-02 - queue fft : 0.256842E+01 0.458646E-01 - queue fft (serial) : 0.141709E+01 0.253052E-01 - queue fft (message passing): 0.948434E+00 0.169363E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:19 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:19 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.094 0.335 > - a2=< -0.044 11.003 0.020 > - a3=< -1.352 -0.046 9.803 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.896 - alpha= 90.127 beta= 94.965 gamma= 91.035 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62962382 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087931559E+03 -0.15436E-07 0.35415E-05 - 20 -0.2087931559E+03 -0.52098E-09 0.13283E-08 - 30 -0.2087931559E+03 -0.26442E-09 0.19583E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087931559E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2322751638E+02 ( 0.48391E+00/electron) - hartree energy : 0.4671886192E+02 ( 0.97331E+00/electron) - exc-corr energy : -0.5267416939E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007457061E+03 ( -0.95593E+01/ion) - - kinetic (planewave) : 0.1486796676E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1466226723E+03 ( -0.30546E+01/electron) - V_nl (planewave) : -0.4149137680E+01 ( -0.86440E-01/electron) - V_Coul (planewave) : 0.9343772385E+02 ( 0.19466E+01/electron) - V_xc. (planewave) : -0.6811806513E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8437747626E+00 - - orbital energies: - 0.6290889E+00 ( 17.119eV) - 0.6095992E+00 ( 16.588eV) - 0.6072794E+00 ( 16.525eV) - 0.5788159E+00 ( 15.751eV) - 0.5724257E+00 ( 15.577eV) - 0.5624884E+00 ( 15.306eV) - 0.5335887E+00 ( 14.520eV) - 0.5124796E+00 ( 13.945eV) - 0.4922640E+00 ( 13.395eV) - 0.4916735E+00 ( 13.379eV) - 0.4770013E+00 ( 12.980eV) - 0.4687722E+00 ( 12.756eV) - 0.4669036E+00 ( 12.705eV) - 0.4548294E+00 ( 12.377eV) - 0.4396455E+00 ( 11.963eV) - 0.4239054E+00 ( 11.535eV) - 0.4236426E+00 ( 11.528eV) - 0.4133321E+00 ( 11.247eV) - 0.3802137E+00 ( 10.346eV) - 0.3695074E+00 ( 10.055eV) - 0.3647063E+00 ( 9.924eV) - 0.3343960E+00 ( 9.099eV) - 0.3264197E+00 ( 8.882eV) - 0.3241168E+00 ( 8.820eV) - 0.3040611E+00 ( 8.274eV) - 0.2967875E+00 ( 8.076eV) - 0.2916895E+00 ( 7.937eV) - 0.2907143E+00 ( 7.911eV) - 0.2652455E+00 ( 7.218eV) - 0.2344996E+00 ( 6.381eV) - 0.2138715E+00 ( 5.820eV) - 0.1975312E+00 ( 5.375eV) - 0.1760597E+00 ( 4.791eV) - 0.1642215E+00 ( 4.469eV) - 0.1632917E+00 ( 4.443eV) - 0.1128277E+00 ( 3.070eV) - -0.5296444E-01 ( -1.441eV) - -0.7530829E-01 ( -2.049eV) - -0.1081096E+00 ( -2.942eV) - -0.1410218E+00 ( -3.837eV) - -0.1442602E+00 ( -3.926eV) - -0.1714365E+00 ( -4.665eV) - -0.1796006E+00 ( -4.887eV) - -0.2293393E+00 ( -6.241eV) - -0.2469483E+00 ( -6.720eV) - -0.2803430E+00 ( -7.629eV) - -0.3144067E+00 ( -8.556eV) - -0.4103992E+00 ( -11.168eV) - - Total PSPW energy : -0.2087931559E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223999E+00 - main loop : 0.778453E+01 - epilogue : 0.405660E-01 - total : 0.804910E+01 - cputime/step: 0.155691E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.642178E-01 0.128436E-02 - dot products : 0.141233E+01 0.282466E-01 - geodesic : 0.138070E+01 0.276139E-01 - ffm_dgemm : 0.267308E+00 0.534617E-02 - fmf_dgemm : 0.105197E+01 0.210395E-01 - m_diagonalize : 0.252802E-01 0.505605E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.179231E+00 0.358462E-02 - local pseudopotentials : 0.608921E-03 0.121784E-04 - non-local pseudopotentials : 0.181186E+01 0.362372E-01 - hartree potentials : 0.688982E-02 0.137796E-03 - ion-ion interaction : 0.908633E+00 0.181727E-01 - structure factors : 0.645232E-01 0.129046E-02 - phase factors : 0.617504E-04 0.123501E-05 - masking and packing : 0.267518E+00 0.535035E-02 - queue fft : 0.237318E+01 0.474635E-01 - queue fft (serial) : 0.128490E+01 0.256980E-01 - queue fft (message passing): 0.910084E+00 0.182017E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:27 2011 <<< -warning: line search wanted E= -208.797816 found E= -208.789003 Giving up search, set alpha= 0.03 - - -------- - Step 79 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.10186288 5.18423701 3.19013508 - 2 Si 14.0000 4.14552669 5.67873814 6.96800353 - 3 Si 14.0000 1.21276904 9.67410122 4.33606214 - 4 Si 14.0000 4.03462053 1.18887393 5.82207646 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.93997241 7.76146670 8.85174496 - 7 Mg 12.0000 4.30741717 3.10150845 1.30639364 - 8 O 8.0000 0.67174767 8.26882176 1.77935415 - 9 O 8.0000 4.57564190 2.59415339 8.37878445 - 10 O 8.0000 3.55907843 6.84716831 3.96922469 - 11 O 8.0000 1.68831114 4.01580684 6.18891391 - 12 O 8.0000 1.55391183 4.55122008 0.30766460 - 13 O 8.0000 3.69347774 6.31175507 9.85047400 - 14 O 8.0000 1.81811354 1.30287528 2.62016642 - 15 O 8.0000 3.42927603 9.56009987 7.53797218 - 16 O 8.0000 4.82827701 10.50295283 3.44915221 - 17 O 8.0000 0.41911257 0.36002232 6.70898640 - 18 O 8.0000 -0.02728949 7.29324485 5.80011443 - 19 O 8.0000 5.27467906 3.56973030 4.35802417 - 20 H 1.0000 4.91625732 7.67871105 2.81162717 - 21 H 1.0000 0.33113225 3.18426410 7.34651144 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.094 0.334 > - a2=< -0.044 11.003 0.020 > - a3=< -1.352 -0.046 9.804 > - a= 6.653 b= 11.003 c= 9.897 - alpha= 90.130 beta= 94.969 gamma= 91.033 - omega= 721.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.094 0.334 > - a2=< -0.044 11.003 0.020 > - a3=< -1.352 -0.046 9.804 > - reciprocal: b1=< 0.939 0.003 0.130 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.636 > - lattice: a= 6.653 b= 11.003 c= 9.897 - alpha= 90.130 beta= 94.969 gamma= 91.033 - omega= 721.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62960524 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087954131E+03 -0.59428E-07 0.83576E-05 - 20 -0.2087954132E+03 -0.14102E-08 0.34874E-08 - 30 -0.2087954132E+03 -0.87222E-09 0.44090E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:34:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087954132E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2322547352E+02 ( 0.48386E+00/electron) - hartree energy : 0.4671659229E+02 ( 0.97326E+00/electron) - exc-corr energy : -0.5267408516E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2007481568E+03 ( -0.95594E+01/ion) - - kinetic (planewave) : 0.1486846020E+03 ( 0.30976E+01/electron) - V_local (planewave) : -0.1466209483E+03 ( -0.30546E+01/electron) - V_nl (planewave) : -0.4153417316E+01 ( -0.86530E-01/electron) - V_Coul (planewave) : 0.9343318459E+02 ( 0.19465E+01/electron) - V_xc. (planewave) : -0.6811794752E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8437936868E+00 - - orbital energies: - 0.6289905E+00 ( 17.116eV) - 0.6096635E+00 ( 16.590eV) - 0.6072692E+00 ( 16.525eV) - 0.5787922E+00 ( 15.750eV) - 0.5721363E+00 ( 15.569eV) - 0.5624924E+00 ( 15.306eV) - 0.5335492E+00 ( 14.519eV) - 0.5124386E+00 ( 13.944eV) - 0.4922269E+00 ( 13.394eV) - 0.4916428E+00 ( 13.378eV) - 0.4769942E+00 ( 12.980eV) - 0.4687328E+00 ( 12.755eV) - 0.4667622E+00 ( 12.701eV) - 0.4547923E+00 ( 12.376eV) - 0.4396259E+00 ( 11.963eV) - 0.4238741E+00 ( 11.534eV) - 0.4235890E+00 ( 11.527eV) - 0.4133070E+00 ( 11.247eV) - 0.3801595E+00 ( 10.345eV) - 0.3695382E+00 ( 10.056eV) - 0.3646711E+00 ( 9.923eV) - 0.3343717E+00 ( 9.099eV) - 0.3263842E+00 ( 8.881eV) - 0.3241220E+00 ( 8.820eV) - 0.3040395E+00 ( 8.273eV) - 0.2967802E+00 ( 8.076eV) - 0.2916656E+00 ( 7.937eV) - 0.2907325E+00 ( 7.911eV) - 0.2652473E+00 ( 7.218eV) - 0.2345352E+00 ( 6.382eV) - 0.2138909E+00 ( 5.820eV) - 0.1975355E+00 ( 5.375eV) - 0.1760096E+00 ( 4.790eV) - 0.1641880E+00 ( 4.468eV) - 0.1632355E+00 ( 4.442eV) - 0.1127897E+00 ( 3.069eV) - -0.5290314E-01 ( -1.440eV) - -0.7529654E-01 ( -2.049eV) - -0.1080299E+00 ( -2.940eV) - -0.1410197E+00 ( -3.837eV) - -0.1442788E+00 ( -3.926eV) - -0.1714293E+00 ( -4.665eV) - -0.1796460E+00 ( -4.888eV) - -0.2293272E+00 ( -6.240eV) - -0.2469252E+00 ( -6.719eV) - -0.2803486E+00 ( -7.629eV) - -0.3144215E+00 ( -8.556eV) - -0.4104126E+00 ( -11.168eV) - - Total PSPW energy : -0.2087954132E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00060 -0.01301 -0.01198 ) - 2 Si ( 0.00060 0.01301 0.01198 ) - 3 Si ( -0.00450 0.00553 0.00355 ) - 4 Si ( 0.00450 -0.00553 -0.00355 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01867 0.00465 0.01928 ) - 7 Mg ( 0.01867 -0.00465 -0.01928 ) - 8 O ( -0.00447 -0.03016 -0.01562 ) - 9 O ( 0.00447 0.03016 0.01562 ) - 10 O ( -0.02061 0.00110 -0.01251 ) - 11 O ( 0.02061 -0.00110 0.01251 ) - 12 O ( -0.00045 -0.01027 0.04448 ) - 13 O ( 0.00045 0.01027 -0.04448 ) - 14 O ( -0.00992 0.05768 -0.00116 ) - 15 O ( 0.00992 -0.05768 0.00116 ) - 16 O ( -0.01041 -0.02004 0.04491 ) - 17 O ( 0.01041 0.02004 -0.04491 ) - 18 O ( 0.02258 -0.01197 -0.01014 ) - 19 O ( -0.02258 0.01197 0.01014 ) - 20 H ( 0.00089 -0.00336 -0.01053 ) - 21 H ( -0.00089 0.00336 0.01053 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.153568E+00 - |F|/nion = 0.731277E-02 - max|Fatom|= 0.585410E-01 ( 3.010eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01881 0.04372 -0.04913 ) - ( 0.05920 -0.00331 -0.06776 ) - ( -0.05429 -0.05865 0.09532 ) - =================================================== - |S| = 0.16810E+00 - pressure = 0.244E-01 au - = 0.718E+01 Mbar - = 0.718E+03 GPa - = 0.708E+07 atm - - - dE/da = -0.02235 - dE/db = -0.00359 - dE/dc = 0.10145 - dE/dalpha = 0.67113 - dE/dbeta = 0.35523 - dE/dgamma = -0.38969 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317152E+01 - main loop : 0.125135E+02 - epilogue : 0.375640E-01 - total : 0.157226E+02 - cputime/step: 0.245363E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.908065E-01 0.178052E-02 - dot products : 0.169386E+01 0.332129E-01 - geodesic : 0.136826E+01 0.268285E-01 - ffm_dgemm : 0.264684E+00 0.518988E-02 - fmf_dgemm : 0.102177E+01 0.200348E-01 - m_diagonalize : 0.255349E-01 0.500684E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.182389E+00 0.357626E-02 - local pseudopotentials : 0.479174E-02 0.939556E-04 - non-local pseudopotentials : 0.221401E+01 0.434120E-01 - hartree potentials : 0.714874E-02 0.140171E-03 - ion-ion interaction : 0.185196E+01 0.363129E-01 - structure factors : 0.826526E-01 0.162064E-02 - phase factors : 0.507832E-04 0.995748E-06 - masking and packing : 0.271326E+00 0.532012E-02 - queue fft : 0.236068E+01 0.462879E-01 - queue fft (serial) : 0.129655E+01 0.254225E-01 - queue fft (message passing): 0.879667E+00 0.172484E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:34:43 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 79 -208.79541321 1.4D-03 0.63508 0.18389 0.00010 0.00059 6243.1 - ok ok - - Taking step in negative mode 1 eval=-3.2D+00 grad= 5.2D-02 step=-1.6D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:34:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994894270805 47.99999999999999 5.1057291948097827E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.096 0.341 > - a2=< -0.045 11.003 0.023 > - a3=< -1.350 -0.041 9.800 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.001 0.637 > - lattice: a= 6.653 b= 11.004 c= 9.893 - alpha= 90.084 beta= 94.905 gamma= 91.054 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62970162 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:34:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088003777E+03 -0.43388E-03 0.11013E+00 - 20 -0.2088011390E+03 -0.67902E-05 0.33913E-04 - 30 -0.2088011538E+03 -0.23502E-06 0.52102E-06 - 40 -0.2088011545E+03 -0.77638E-08 0.19443E-07 - 50 -0.2088011545E+03 -0.81951E-09 0.34761E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088011545E+03 ( -0.99429E+01/ion) - total orbital energy: 0.2320878018E+02 ( 0.48352E+00/electron) - hartree energy : 0.4693446211E+02 ( 0.97780E+00/electron) - exc-corr energy : -0.5267882097E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2005206601E+03 ( -0.95486E+01/ion) - - kinetic (planewave) : 0.1486605545E+03 ( 0.30971E+01/electron) - V_local (planewave) : -0.1470756593E+03 ( -0.30641E+01/electron) - V_nl (planewave) : -0.4121030701E+01 ( -0.85855E-01/electron) - V_Coul (planewave) : 0.9386892422E+02 ( 0.19556E+01/electron) - V_xc. (planewave) : -0.6812400850E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8438807103E+00 - - orbital energies: - 0.6248003E+00 ( 17.002eV) - 0.6065845E+00 ( 16.506eV) - 0.6057824E+00 ( 16.484eV) - 0.5834094E+00 ( 15.876eV) - 0.5666512E+00 ( 15.419eV) - 0.5540825E+00 ( 15.077eV) - 0.5319694E+00 ( 14.476eV) - 0.5103603E+00 ( 13.888eV) - 0.4915315E+00 ( 13.375eV) - 0.4894371E+00 ( 13.318eV) - 0.4810753E+00 ( 13.091eV) - 0.4700502E+00 ( 12.791eV) - 0.4670850E+00 ( 12.710eV) - 0.4526920E+00 ( 12.318eV) - 0.4430594E+00 ( 12.056eV) - 0.4234483E+00 ( 11.523eV) - 0.4229150E+00 ( 11.508eV) - 0.4129225E+00 ( 11.236eV) - 0.3828477E+00 ( 10.418eV) - 0.3645195E+00 ( 9.919eV) - 0.3626434E+00 ( 9.868eV) - 0.3367360E+00 ( 9.163eV) - 0.3285637E+00 ( 8.941eV) - 0.3259864E+00 ( 8.871eV) - 0.3013783E+00 ( 8.201eV) - 0.3005765E+00 ( 8.179eV) - 0.2930334E+00 ( 7.974eV) - 0.2897080E+00 ( 7.883eV) - 0.2661128E+00 ( 7.241eV) - 0.2393599E+00 ( 6.513eV) - 0.2128470E+00 ( 5.792eV) - 0.1972310E+00 ( 5.367eV) - 0.1775015E+00 ( 4.830eV) - 0.1669130E+00 ( 4.542eV) - 0.1644833E+00 ( 4.476eV) - 0.1145008E+00 ( 3.116eV) - -0.5331146E-01 ( -1.451eV) - -0.7952920E-01 ( -2.164eV) - -0.1155551E+00 ( -3.144eV) - -0.1439602E+00 ( -3.917eV) - -0.1443039E+00 ( -3.927eV) - -0.1705121E+00 ( -4.640eV) - -0.1765554E+00 ( -4.804eV) - -0.2289490E+00 ( -6.230eV) - -0.2432635E+00 ( -6.620eV) - -0.2797691E+00 ( -7.613eV) - -0.3126533E+00 ( -8.508eV) - -0.4100460E+00 ( -11.158eV) - - Total PSPW energy : -0.2088011545E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312841E+01 - main loop : 0.158014E+02 - epilogue : 0.374739E-01 - total : 0.189673E+02 - cputime/step: 0.153412E+00 ( 103 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.127369E+00 0.123660E-02 - dot products : 0.305184E+01 0.296295E-01 - geodesic : 0.311403E+01 0.302333E-01 - ffm_dgemm : 0.574721E+00 0.557981E-02 - fmf_dgemm : 0.227559E+01 0.220931E-01 - m_diagonalize : 0.536213E-01 0.520595E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.368136E+00 0.357414E-02 - local pseudopotentials : 0.666142E-03 0.646739E-05 - non-local pseudopotentials : 0.374520E+01 0.363612E-01 - hartree potentials : 0.146785E-01 0.142509E-03 - ion-ion interaction : 0.149799E+01 0.145436E-01 - structure factors : 0.118985E+00 0.115519E-02 - phase factors : 0.541210E-04 0.525447E-06 - masking and packing : 0.507402E+00 0.492623E-02 - queue fft : 0.480904E+01 0.466897E-01 - queue fft (serial) : 0.262330E+01 0.254689E-01 - queue fft (message passing): 0.181432E+01 0.176148E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:02 2011 <<< - Line search: - step= 0.50 grad=-4.7D-02 hess= 7.0D-02 energy= -208.801154 mode=downhill - new step= 0.33 predicted energy= -208.803141 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.095 0.338 > - a2=< -0.044 11.003 0.022 > - a3=< -1.351 -0.042 9.801 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.894 - alpha= 90.099 beta= 94.927 gamma= 91.047 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62966909 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088016235E+03 -0.48119E-04 0.12572E-01 - 20 -0.2088017077E+03 -0.73474E-06 0.36251E-05 - 30 -0.2088017093E+03 -0.23114E-07 0.51248E-07 - 40 -0.2088017093E+03 -0.84120E-09 0.19220E-08 - 50 -0.2088017093E+03 -0.58778E-09 0.31371E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088017093E+03 ( -0.99429E+01/ion) - total orbital energy: 0.2321217260E+02 ( 0.48359E+00/electron) - hartree energy : 0.4684835064E+02 ( 0.97601E+00/electron) - exc-corr energy : -0.5267762131E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2006104071E+03 ( -0.95529E+01/ion) - - kinetic (planewave) : 0.1486667164E+03 ( 0.30972E+01/electron) - V_local (planewave) : -0.1468956052E+03 ( -0.30603E+01/electron) - V_nl (planewave) : -0.4133142812E+01 ( -0.86107E-01/electron) - V_Coul (planewave) : 0.9369670128E+02 ( 0.19520E+01/electron) - V_xc. (planewave) : -0.6812249709E+02 ( -0.14192E+01/electron) - Virial Coefficient : -0.8438643621E+00 - - orbital energies: - 0.6261200E+00 ( 17.038eV) - 0.6071859E+00 ( 16.523eV) - 0.6058280E+00 ( 16.486eV) - 0.5817918E+00 ( 15.831eV) - 0.5684136E+00 ( 15.467eV) - 0.5570899E+00 ( 15.159eV) - 0.5324485E+00 ( 14.489eV) - 0.5110319E+00 ( 13.906eV) - 0.4916088E+00 ( 13.377eV) - 0.4901083E+00 ( 13.337eV) - 0.4796957E+00 ( 13.053eV) - 0.4697763E+00 ( 12.783eV) - 0.4670883E+00 ( 12.710eV) - 0.4532920E+00 ( 12.335eV) - 0.4418814E+00 ( 12.024eV) - 0.4235295E+00 ( 11.525eV) - 0.4232894E+00 ( 11.518eV) - 0.4130480E+00 ( 11.240eV) - 0.3820055E+00 ( 10.395eV) - 0.3660787E+00 ( 9.962eV) - 0.3633022E+00 ( 9.886eV) - 0.3357461E+00 ( 9.136eV) - 0.3271838E+00 ( 8.903eV) - 0.3260978E+00 ( 8.874eV) - 0.3022670E+00 ( 8.225eV) - 0.2992405E+00 ( 8.143eV) - 0.2925427E+00 ( 7.961eV) - 0.2901916E+00 ( 7.897eV) - 0.2657907E+00 ( 7.233eV) - 0.2377523E+00 ( 6.470eV) - 0.2132545E+00 ( 5.803eV) - 0.1973486E+00 ( 5.370eV) - 0.1769782E+00 ( 4.816eV) - 0.1659848E+00 ( 4.517eV) - 0.1640467E+00 ( 4.464eV) - 0.1138779E+00 ( 3.099eV) - -0.5324414E-01 ( -1.449eV) - -0.7816025E-01 ( -2.127eV) - -0.1129900E+00 ( -3.075eV) - -0.1429973E+00 ( -3.891eV) - -0.1442849E+00 ( -3.926eV) - -0.1706886E+00 ( -4.645eV) - -0.1775871E+00 ( -4.832eV) - -0.2290818E+00 ( -6.234eV) - -0.2444300E+00 ( -6.651eV) - -0.2799240E+00 ( -7.617eV) - -0.3132669E+00 ( -8.524eV) - -0.4101756E+00 ( -11.162eV) - - Total PSPW energy : -0.2088017093E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314572E+01 - main loop : 0.147039E+02 - epilogue : 0.405128E-01 - total : 0.178901E+02 - cputime/step: 0.153165E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118675E+00 0.123620E-02 - dot products : 0.278018E+01 0.289602E-01 - geodesic : 0.275896E+01 0.287392E-01 - ffm_dgemm : 0.517519E+00 0.539082E-02 - fmf_dgemm : 0.205384E+01 0.213941E-01 - m_diagonalize : 0.482848E-01 0.502966E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343711E+00 0.358032E-02 - local pseudopotentials : 0.674009E-03 0.702093E-05 - non-local pseudopotentials : 0.349964E+01 0.364546E-01 - hartree potentials : 0.133321E-01 0.138876E-03 - ion-ion interaction : 0.150093E+01 0.156347E-01 - structure factors : 0.114770E+00 0.119552E-02 - phase factors : 0.538826E-04 0.561277E-06 - masking and packing : 0.488006E+00 0.508340E-02 - queue fft : 0.451589E+01 0.470406E-01 - queue fft (serial) : 0.245559E+01 0.255791E-01 - queue fft (message passing): 0.171499E+01 0.178645E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:20 2011 <<< - - -------- - Step 80 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.08447459 5.17626137 3.20034235 - 2 Si 14.0000 4.16396982 5.68914885 6.96189453 - 3 Si 14.0000 1.24014482 9.69718448 4.31252533 - 4 Si 14.0000 4.00829960 1.16822573 5.84971155 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91953720 7.74206636 8.85056280 - 7 Mg 12.0000 4.32890722 3.12334385 1.31167408 - 8 O 8.0000 0.66422805 8.25693473 1.78241550 - 9 O 8.0000 4.58421637 2.60847549 8.37982138 - 10 O 8.0000 3.55124515 6.82313590 3.96495703 - 11 O 8.0000 1.69719927 4.04227431 6.19727985 - 12 O 8.0000 1.55953035 4.54484119 0.33373518 - 13 O 8.0000 3.68891407 6.32056902 9.82850170 - 14 O 8.0000 1.82937793 1.36441475 2.58837590 - 15 O 8.0000 3.41906649 9.50099546 7.57386098 - 16 O 8.0000 4.83693434 10.48908008 3.48032557 - 17 O 8.0000 0.41151008 0.37633014 6.68191130 - 18 O 8.0000 -0.03272034 7.29712399 5.77662696 - 19 O 8.0000 5.28116476 3.56828623 4.38560991 - 20 H 1.0000 4.91495125 7.64144761 2.79239567 - 21 H 1.0000 0.33349317 3.22396260 7.36984121 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.095 0.338 > - a2=< -0.044 11.003 0.022 > - a3=< -1.351 -0.042 9.801 > - a= 6.653 b= 11.003 c= 9.894 - alpha= 90.099 beta= 94.927 gamma= 91.047 - omega= 721.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:20 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.095 0.338 > - a2=< -0.044 11.003 0.022 > - a3=< -1.351 -0.042 9.801 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.004 > - b3=< -0.032 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.894 - alpha= 90.099 beta= 94.927 gamma= 91.047 - omega= 721.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62966909 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088017093E+03 -0.24353E-09 0.26571E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088017093E+03 ( -0.99429E+01/ion) - total orbital energy: 0.2321217188E+02 ( 0.48359E+00/electron) - hartree energy : 0.4684834987E+02 ( 0.97601E+00/electron) - exc-corr energy : -0.5267762113E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2006104071E+03 ( -0.95529E+01/ion) - - kinetic (planewave) : 0.1486667158E+03 ( 0.30972E+01/electron) - V_local (planewave) : -0.1468956041E+03 ( -0.30603E+01/electron) - V_nl (planewave) : -0.4133142707E+01 ( -0.86107E-01/electron) - V_Coul (planewave) : 0.9369669974E+02 ( 0.19520E+01/electron) - V_xc. (planewave) : -0.6812249685E+02 ( -0.14192E+01/electron) - Virial Coefficient : -0.8438643663E+00 - - orbital energies: - 0.6261199E+00 ( 17.038eV) - 0.6071859E+00 ( 16.522eV) - 0.6058280E+00 ( 16.486eV) - 0.5817917E+00 ( 15.831eV) - 0.5684136E+00 ( 15.467eV) - 0.5570899E+00 ( 15.159eV) - 0.5324485E+00 ( 14.489eV) - 0.5110319E+00 ( 13.906eV) - 0.4916088E+00 ( 13.377eV) - 0.4901083E+00 ( 13.337eV) - 0.4796957E+00 ( 13.053eV) - 0.4697763E+00 ( 12.783eV) - 0.4670882E+00 ( 12.710eV) - 0.4532920E+00 ( 12.335eV) - 0.4418814E+00 ( 12.024eV) - 0.4235295E+00 ( 11.525eV) - 0.4232894E+00 ( 11.518eV) - 0.4130480E+00 ( 11.240eV) - 0.3820055E+00 ( 10.395eV) - 0.3660787E+00 ( 9.962eV) - 0.3633022E+00 ( 9.886eV) - 0.3357461E+00 ( 9.136eV) - 0.3271838E+00 ( 8.903eV) - 0.3260978E+00 ( 8.874eV) - 0.3022670E+00 ( 8.225eV) - 0.2992405E+00 ( 8.143eV) - 0.2925427E+00 ( 7.961eV) - 0.2901916E+00 ( 7.897eV) - 0.2657907E+00 ( 7.233eV) - 0.2377523E+00 ( 6.470eV) - 0.2132545E+00 ( 5.803eV) - 0.1973486E+00 ( 5.370eV) - 0.1769782E+00 ( 4.816eV) - 0.1659848E+00 ( 4.517eV) - 0.1640467E+00 ( 4.464eV) - 0.1138779E+00 ( 3.099eV) - -0.5324416E-01 ( -1.449eV) - -0.7816025E-01 ( -2.127eV) - -0.1129900E+00 ( -3.075eV) - -0.1429973E+00 ( -3.891eV) - -0.1442849E+00 ( -3.926eV) - -0.1706886E+00 ( -4.645eV) - -0.1775871E+00 ( -4.832eV) - -0.2290818E+00 ( -6.234eV) - -0.2444300E+00 ( -6.651eV) - -0.2799240E+00 ( -7.617eV) - -0.3132669E+00 ( -8.524eV) - -0.4101757E+00 ( -11.162eV) - - Total PSPW energy : -0.2088017093E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00590 -0.00968 -0.00739 ) - 2 Si ( -0.00590 0.00968 0.00739 ) - 3 Si ( -0.01006 -0.00563 0.00307 ) - 4 Si ( 0.01006 0.00563 -0.00307 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.02243 0.00154 0.01529 ) - 7 Mg ( 0.02243 -0.00154 -0.01529 ) - 8 O ( -0.00323 -0.00970 -0.01562 ) - 9 O ( 0.00323 0.00970 0.01562 ) - 10 O ( -0.01671 0.01661 -0.01619 ) - 11 O ( 0.01671 -0.01661 0.01619 ) - 12 O ( -0.00191 -0.00806 0.03689 ) - 13 O ( 0.00191 0.00806 -0.03689 ) - 14 O ( -0.01795 -0.00439 0.01557 ) - 15 O ( 0.01795 0.00439 -0.01557 ) - 16 O ( -0.02340 -0.00384 0.03100 ) - 17 O ( 0.02340 0.00384 -0.03100 ) - 18 O ( 0.02848 0.00336 0.00322 ) - 19 O ( -0.02848 -0.00336 -0.00322 ) - 20 H ( -0.00102 -0.00436 -0.00939 ) - 21 H ( 0.00102 0.00436 0.00939 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.115825E+00 - |F|/nion = 0.551549E-02 - max|Fatom|= 0.390288E-01 ( 2.007eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01581 0.04036 -0.05182 ) - ( 0.05421 0.00291 -0.06499 ) - ( -0.05929 -0.05638 0.08954 ) - =================================================== - |S| = 0.16262E+00 - pressure = 0.255E-01 au - = 0.752E+01 Mbar - = 0.752E+03 GPa - = 0.742E+07 atm - - - dE/da = -0.01958 - dE/db = 0.00263 - dE/dc = 0.09606 - dE/dalpha = 0.64467 - dE/dbeta = 0.38937 - dE/dgamma = -0.35666 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224151E+00 - main loop : 0.554126E+01 - epilogue : 0.362332E-01 - total : 0.580165E+01 - cputime/step: 0.138532E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.334446E-01 0.836116E-02 - dot products : 0.329897E+00 0.824744E-01 - geodesic : 0.452940E-01 0.113235E-01 - ffm_dgemm : 0.141554E-01 0.353885E-02 - fmf_dgemm : 0.424087E-01 0.106022E-01 - m_diagonalize : 0.244594E-02 0.611484E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141790E-01 0.354475E-02 - local pseudopotentials : 0.463796E-02 0.115949E-02 - non-local pseudopotentials : 0.536342E+00 0.134085E+00 - hartree potentials : 0.578403E-03 0.144601E-03 - ion-ion interaction : 0.123733E+01 0.309333E+00 - structure factors : 0.317242E-01 0.793105E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.476351E-01 0.119088E-01 - queue fft : 0.191432E+00 0.478579E-01 - queue fft (serial) : 0.102274E+00 0.255685E-01 - queue fft (message passing): 0.747132E-01 0.186783E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:26 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 80 -208.80170932 -6.3D-03 0.36446 0.12544 0.00215 0.00554 6285.7 - - - Taking step in negative mode 1 eval=-3.2D+00 grad= 8.9D-02 step=-2.8D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979003721761 48.00000000000000 2.0996278239238109E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.099 0.354 > - a2=< -0.047 11.002 0.029 > - a3=< -1.345 -0.031 9.785 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.034 -0.002 0.637 > - lattice: a= 6.655 b= 11.003 c= 9.877 - alpha= 89.996 beta= 94.770 gamma= 91.092 - omega= 720.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63010534 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087869083E+03 -0.44245E-04 0.75801E-02 - 20 -0.2087869893E+03 -0.71778E-06 0.25264E-05 - 30 -0.2087869908E+03 -0.15601E-07 0.40856E-07 - 40 -0.2087869908E+03 -0.69033E-09 0.69238E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087869908E+03 ( -0.99422E+01/ion) - total orbital energy: 0.2327640131E+02 ( 0.48493E+00/electron) - hartree energy : 0.4671336191E+02 ( 0.97320E+00/electron) - exc-corr energy : -0.5268339570E+02 ( -0.10976E+01/electron) - ion-ion energy : -0.2007961256E+03 ( -0.95617E+01/ion) - - kinetic (planewave) : 0.1486545086E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1465692844E+03 ( -0.30535E+01/electron) - V_nl (planewave) : -0.4106055616E+01 ( -0.85543E-01/electron) - V_Coul (planewave) : 0.9342672382E+02 ( 0.19464E+01/electron) - V_xc. (planewave) : -0.6812949105E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8434194729E+00 - - orbital energies: - 0.6251383E+00 ( 17.011eV) - 0.6070685E+00 ( 16.519eV) - 0.6069972E+00 ( 16.517eV) - 0.5830983E+00 ( 15.867eV) - 0.5681580E+00 ( 15.460eV) - 0.5575824E+00 ( 15.173eV) - 0.5324507E+00 ( 14.489eV) - 0.5133393E+00 ( 13.969eV) - 0.4926107E+00 ( 13.405eV) - 0.4904908E+00 ( 13.347eV) - 0.4812163E+00 ( 13.095eV) - 0.4693565E+00 ( 12.772eV) - 0.4673161E+00 ( 12.716eV) - 0.4537309E+00 ( 12.347eV) - 0.4439563E+00 ( 12.081eV) - 0.4240129E+00 ( 11.538eV) - 0.4239330E+00 ( 11.536eV) - 0.4149584E+00 ( 11.292eV) - 0.3843422E+00 ( 10.459eV) - 0.3661341E+00 ( 9.963eV) - 0.3629781E+00 ( 9.877eV) - 0.3365571E+00 ( 9.158eV) - 0.3271629E+00 ( 8.903eV) - 0.3266904E+00 ( 8.890eV) - 0.3013421E+00 ( 8.200eV) - 0.3009262E+00 ( 8.189eV) - 0.2929240E+00 ( 7.971eV) - 0.2918828E+00 ( 7.943eV) - 0.2666811E+00 ( 7.257eV) - 0.2388174E+00 ( 6.499eV) - 0.2139523E+00 ( 5.822eV) - 0.1989048E+00 ( 5.413eV) - 0.1763988E+00 ( 4.800eV) - 0.1681362E+00 ( 4.575eV) - 0.1644931E+00 ( 4.476eV) - 0.1145258E+00 ( 3.116eV) - -0.5301612E-01 ( -1.443eV) - -0.7678523E-01 ( -2.089eV) - -0.1136047E+00 ( -3.091eV) - -0.1426031E+00 ( -3.880eV) - -0.1431764E+00 ( -3.896eV) - -0.1704968E+00 ( -4.639eV) - -0.1773549E+00 ( -4.826eV) - -0.2282491E+00 ( -6.211eV) - -0.2445493E+00 ( -6.655eV) - -0.2782742E+00 ( -7.572eV) - -0.3121650E+00 ( -8.495eV) - -0.4097883E+00 ( -11.151eV) - - Total PSPW energy : -0.2087869908E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307410E+01 - main loop : 0.130148E+02 - epilogue : 0.362189E-01 - total : 0.161251E+02 - cputime/step: 0.149595E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.108782E+00 0.125037E-02 - dot products : 0.240881E+01 0.276875E-01 - geodesic : 0.244459E+01 0.280987E-01 - ffm_dgemm : 0.475987E+00 0.547111E-02 - fmf_dgemm : 0.193736E+01 0.222685E-01 - m_diagonalize : 0.450389E-01 0.517689E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307660E+00 0.353633E-02 - local pseudopotentials : 0.590086E-03 0.678260E-05 - non-local pseudopotentials : 0.310958E+01 0.357423E-01 - hartree potentials : 0.122948E-01 0.141319E-03 - ion-ion interaction : 0.117926E+01 0.135547E-01 - structure factors : 0.946610E-01 0.108806E-02 - phase factors : 0.650883E-04 0.748141E-06 - masking and packing : 0.435614E+00 0.500706E-02 - queue fft : 0.405995E+01 0.466661E-01 - queue fft (serial) : 0.219753E+01 0.252589E-01 - queue fft (message passing): 0.154629E+01 0.177735E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:42 2011 <<< - Line search: - step= 0.90 grad=-9.5D-03 hess= 2.9D-02 energy= -208.786991 mode=bracket - new step= 0.16 predicted energy= -208.802490 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.096 0.341 > - a2=< -0.045 11.003 0.024 > - a3=< -1.350 -0.040 9.798 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.891 - alpha= 90.080 beta= 94.898 gamma= 91.055 - omega= 721.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62974880 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088031869E+03 -0.33129E-04 0.50665E-02 - 20 -0.2088032467E+03 -0.52557E-06 0.18700E-05 - 30 -0.2088032477E+03 -0.11639E-07 0.29895E-07 - 40 -0.2088032478E+03 -0.78471E-09 0.48284E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088032478E+03 ( -0.99430E+01/ion) - total orbital energy: 0.2322333391E+02 ( 0.48382E+00/electron) - hartree energy : 0.4682724334E+02 ( 0.97557E+00/electron) - exc-corr energy : -0.5267948361E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2006447056E+03 ( -0.95545E+01/ion) - - kinetic (planewave) : 0.1486751185E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1468466829E+03 ( -0.30593E+01/electron) - V_nl (planewave) : -0.4134737460E+01 ( -0.86140E-01/electron) - V_Coul (planewave) : 0.9365448668E+02 ( 0.19511E+01/electron) - V_xc. (planewave) : -0.6812485090E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8437981140E+00 - - orbital energies: - 0.6259827E+00 ( 17.034eV) - 0.6072039E+00 ( 16.523eV) - 0.6060413E+00 ( 16.491eV) - 0.5820969E+00 ( 15.840eV) - 0.5683504E+00 ( 15.466eV) - 0.5572378E+00 ( 15.163eV) - 0.5324255E+00 ( 14.488eV) - 0.5113907E+00 ( 13.916eV) - 0.4916701E+00 ( 13.379eV) - 0.4900839E+00 ( 13.336eV) - 0.4798667E+00 ( 13.058eV) - 0.4697184E+00 ( 12.782eV) - 0.4671590E+00 ( 12.712eV) - 0.4533409E+00 ( 12.336eV) - 0.4422050E+00 ( 12.033eV) - 0.4235981E+00 ( 11.527eV) - 0.4234236E+00 ( 11.522eV) - 0.4133333E+00 ( 11.247eV) - 0.3824007E+00 ( 10.406eV) - 0.3660392E+00 ( 9.961eV) - 0.3632227E+00 ( 9.884eV) - 0.3358283E+00 ( 9.138eV) - 0.3272304E+00 ( 8.904eV) - 0.3261550E+00 ( 8.875eV) - 0.3021067E+00 ( 8.221eV) - 0.2995815E+00 ( 8.152eV) - 0.2925417E+00 ( 7.961eV) - 0.2904561E+00 ( 7.904eV) - 0.2659355E+00 ( 7.237eV) - 0.2379202E+00 ( 6.474eV) - 0.2133917E+00 ( 5.807eV) - 0.1976227E+00 ( 5.378eV) - 0.1768264E+00 ( 4.812eV) - 0.1663529E+00 ( 4.527eV) - 0.1641350E+00 ( 4.466eV) - 0.1139905E+00 ( 3.102eV) - -0.5318358E-01 ( -1.447eV) - -0.7787080E-01 ( -2.119eV) - -0.1130744E+00 ( -3.077eV) - -0.1430035E+00 ( -3.891eV) - -0.1439361E+00 ( -3.917eV) - -0.1706229E+00 ( -4.643eV) - -0.1775103E+00 ( -4.830eV) - -0.2288981E+00 ( -6.229eV) - -0.2444046E+00 ( -6.651eV) - -0.2795856E+00 ( -7.608eV) - -0.3130356E+00 ( -8.518eV) - -0.4100733E+00 ( -11.159eV) - - Total PSPW energy : -0.2088032478E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306828E+01 - main loop : 0.130248E+02 - epilogue : 0.361681E-01 - total : 0.161293E+02 - cputime/step: 0.148009E+00 ( 88 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.109755E+00 0.124722E-02 - dot products : 0.247288E+01 0.281009E-01 - geodesic : 0.244106E+01 0.277393E-01 - ffm_dgemm : 0.458726E+00 0.521280E-02 - fmf_dgemm : 0.185169E+01 0.210419E-01 - m_diagonalize : 0.435016E-01 0.494337E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.311226E+00 0.353666E-02 - local pseudopotentials : 0.766993E-03 0.871582E-05 - non-local pseudopotentials : 0.312863E+01 0.355527E-01 - hartree potentials : 0.124743E-01 0.141753E-03 - ion-ion interaction : 0.117943E+01 0.134026E-01 - structure factors : 0.962169E-01 0.109337E-02 - phase factors : 0.629425E-04 0.715256E-06 - masking and packing : 0.436719E+00 0.496271E-02 - queue fft : 0.407426E+01 0.462984E-01 - queue fft (serial) : 0.221734E+01 0.251971E-01 - queue fft (message passing): 0.154050E+01 0.175056E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:35:58 2011 <<< - - -------- - Step 81 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.08714015 5.17236501 3.20371695 - 2 Si 14.0000 4.16202641 5.69423695 6.95963871 - 3 Si 14.0000 1.24100724 9.69731851 4.31359801 - 4 Si 14.0000 4.00815932 1.16928345 5.84975764 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.91887442 7.74310970 8.85065256 - 7 Mg 12.0000 4.33029214 3.12349226 1.31270309 - 8 O 8.0000 0.66611957 8.25783065 1.78327470 - 9 O 8.0000 4.58304699 2.60877132 8.38008096 - 10 O 8.0000 3.55082240 6.82443636 3.96252482 - 11 O 8.0000 1.69834416 4.04216560 6.20083084 - 12 O 8.0000 1.55890188 4.54464414 0.33640352 - 13 O 8.0000 3.69026467 6.32195783 9.82695213 - 14 O 8.0000 1.82837925 1.36725305 2.58888498 - 15 O 8.0000 3.42078730 9.49934892 7.57447067 - 16 O 8.0000 4.83576631 10.48914335 3.48276592 - 17 O 8.0000 0.41340025 0.37745861 6.68058973 - 18 O 8.0000 -0.03068230 7.29769660 5.77475831 - 19 O 8.0000 5.27984885 3.56890536 4.38859735 - 20 H 1.0000 4.92033380 7.63288973 2.78661534 - 21 H 1.0000 0.32883276 3.23371223 7.37674032 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.096 0.341 > - a2=< -0.045 11.003 0.024 > - a3=< -1.350 -0.040 9.798 > - a= 6.653 b= 11.003 c= 9.891 - alpha= 90.080 beta= 94.898 gamma= 91.055 - omega= 721.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.001 0.637 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:35:58 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.096 0.341 > - a2=< -0.045 11.003 0.024 > - a3=< -1.350 -0.040 9.798 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.008 0.571 0.003 > - b3=< -0.033 -0.001 0.637 > - lattice: a= 6.653 b= 11.003 c= 9.891 - alpha= 90.080 beta= 94.898 gamma= 91.055 - omega= 721.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62974880 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:35:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088032478E+03 -0.31532E-09 0.31046E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:35:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088032478E+03 ( -0.99430E+01/ion) - total orbital energy: 0.2322333420E+02 ( 0.48382E+00/electron) - hartree energy : 0.4682724368E+02 ( 0.97557E+00/electron) - exc-corr energy : -0.5267948375E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2006447056E+03 ( -0.95545E+01/ion) - - kinetic (planewave) : 0.1486751195E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1468466838E+03 ( -0.30593E+01/electron) - V_nl (planewave) : -0.4134737792E+01 ( -0.86140E-01/electron) - V_Coul (planewave) : 0.9365448736E+02 ( 0.19511E+01/electron) - V_xc. (planewave) : -0.6812485108E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8437981131E+00 - - orbital energies: - 0.6259827E+00 ( 17.034eV) - 0.6072039E+00 ( 16.523eV) - 0.6060413E+00 ( 16.491eV) - 0.5820969E+00 ( 15.840eV) - 0.5683504E+00 ( 15.466eV) - 0.5572378E+00 ( 15.163eV) - 0.5324255E+00 ( 14.488eV) - 0.5113907E+00 ( 13.916eV) - 0.4916701E+00 ( 13.379eV) - 0.4900839E+00 ( 13.336eV) - 0.4798667E+00 ( 13.058eV) - 0.4697184E+00 ( 12.782eV) - 0.4671590E+00 ( 12.712eV) - 0.4533409E+00 ( 12.336eV) - 0.4422050E+00 ( 12.033eV) - 0.4235981E+00 ( 11.527eV) - 0.4234236E+00 ( 11.522eV) - 0.4133333E+00 ( 11.247eV) - 0.3824007E+00 ( 10.406eV) - 0.3660392E+00 ( 9.961eV) - 0.3632227E+00 ( 9.884eV) - 0.3358283E+00 ( 9.138eV) - 0.3272304E+00 ( 8.904eV) - 0.3261550E+00 ( 8.875eV) - 0.3021068E+00 ( 8.221eV) - 0.2995815E+00 ( 8.152eV) - 0.2925417E+00 ( 7.961eV) - 0.2904561E+00 ( 7.904eV) - 0.2659355E+00 ( 7.237eV) - 0.2379202E+00 ( 6.474eV) - 0.2133917E+00 ( 5.807eV) - 0.1976227E+00 ( 5.378eV) - 0.1768264E+00 ( 4.812eV) - 0.1663529E+00 ( 4.527eV) - 0.1641350E+00 ( 4.466eV) - 0.1139905E+00 ( 3.102eV) - -0.5318358E-01 ( -1.447eV) - -0.7787080E-01 ( -2.119eV) - -0.1130744E+00 ( -3.077eV) - -0.1430035E+00 ( -3.891eV) - -0.1439361E+00 ( -3.917eV) - -0.1706229E+00 ( -4.643eV) - -0.1775103E+00 ( -4.830eV) - -0.2288981E+00 ( -6.229eV) - -0.2444046E+00 ( -6.651eV) - -0.2795856E+00 ( -7.608eV) - -0.3130356E+00 ( -8.518eV) - -0.4100733E+00 ( -11.159eV) - - Total PSPW energy : -0.2088032478E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00552 -0.01003 -0.00737 ) - 2 Si ( -0.00552 0.01003 0.00737 ) - 3 Si ( -0.00990 -0.00506 0.00242 ) - 4 Si ( 0.00990 0.00506 -0.00242 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.02215 0.00135 0.01446 ) - 7 Mg ( 0.02215 -0.00135 -0.01446 ) - 8 O ( -0.00401 -0.01034 -0.01511 ) - 9 O ( 0.00401 0.01034 0.01511 ) - 10 O ( -0.01571 0.01636 -0.01550 ) - 11 O ( 0.01571 -0.01636 0.01550 ) - 12 O ( -0.00204 -0.00811 0.03670 ) - 13 O ( 0.00204 0.00811 -0.03670 ) - 14 O ( -0.01745 -0.00588 0.01568 ) - 15 O ( 0.01745 0.00588 -0.01568 ) - 16 O ( -0.02324 -0.00378 0.03065 ) - 17 O ( 0.02324 0.00378 -0.03065 ) - 18 O ( 0.02725 0.00319 0.00426 ) - 19 O ( -0.02725 -0.00319 -0.00426 ) - 20 H ( -0.00119 -0.00423 -0.00943 ) - 21 H ( 0.00119 0.00423 0.00943 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.113987E+00 - |F|/nion = 0.542795E-02 - max|Fatom|= 0.386501E-01 ( 1.987eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.01499 0.04036 -0.05089 ) - ( 0.05432 0.00279 -0.06431 ) - ( -0.05819 -0.05576 0.08792 ) - =================================================== - |S| = 0.16051E+00 - pressure = 0.252E-01 au - = 0.743E+01 Mbar - = 0.743E+03 GPa - = 0.733E+07 atm - - - dE/da = -0.01874 - dE/db = 0.00250 - dE/dc = 0.09431 - dE/dalpha = 0.63793 - dE/dbeta = 0.38240 - dE/dgamma = -0.35758 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222071E+00 - main loop : 0.555113E+01 - epilogue : 0.400989E-01 - total : 0.581330E+01 - cputime/step: 0.138778E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.364809E-01 0.912023E-02 - dot products : 0.316689E+00 0.791724E-01 - geodesic : 0.456245E-01 0.114061E-01 - ffm_dgemm : 0.140579E-01 0.351447E-02 - fmf_dgemm : 0.422304E-01 0.105576E-01 - m_diagonalize : 0.239301E-02 0.598252E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141680E-01 0.354201E-02 - local pseudopotentials : 0.518608E-02 0.129652E-02 - non-local pseudopotentials : 0.512884E+00 0.128221E+00 - hartree potentials : 0.593901E-03 0.148475E-03 - ion-ion interaction : 0.123735E+01 0.309337E+00 - structure factors : 0.324299E-01 0.810748E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.508184E-01 0.127046E-01 - queue fft : 0.190083E+00 0.475206E-01 - queue fft (serial) : 0.101539E+00 0.253847E-01 - queue fft (message passing): 0.740719E-01 0.185180E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:04 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 81 -208.80324775 -1.5D-03 0.36271 0.12379 0.00066 0.00308 6323.8 - ok - - Taking step in negative mode 1 eval=-3.8D+00 grad= 7.5D-02 step=-2.0D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974993711123 47.99999999999999 2.5006288877449379E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.104 0.375 > - a2=< -0.050 11.002 0.038 > - a3=< -1.338 -0.016 9.777 > - reciprocal: b1=< 0.938 0.004 0.128 > - b2=< 0.009 0.571 0.002 > - b3=< -0.036 -0.002 0.638 > - lattice: a= 6.657 b= 11.002 c= 9.868 - alpha= 89.864 beta= 94.558 gamma= 91.147 - omega= 720.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63040596 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088057959E+03 -0.43595E-03 0.72177E-01 - 20 -0.2088065954E+03 -0.74085E-05 0.25639E-04 - 30 -0.2088066103E+03 -0.14622E-06 0.40925E-06 - 40 -0.2088066106E+03 -0.33536E-08 0.73596E-08 - 50 -0.2088066106E+03 -0.71395E-09 0.13270E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:36:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088066106E+03 ( -0.99432E+01/ion) - total orbital energy: 0.2331563152E+02 ( 0.48574E+00/electron) - hartree energy : 0.4652044387E+02 ( 0.96918E+00/electron) - exc-corr energy : -0.5267571263E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2010450245E+03 ( -0.95736E+01/ion) - - kinetic (planewave) : 0.1486214091E+03 ( 0.30963E+01/electron) - V_local (planewave) : -0.1461284288E+03 ( -0.30443E+01/electron) - V_nl (planewave) : -0.4099297621E+01 ( -0.85402E-01/electron) - V_Coul (planewave) : 0.9304088773E+02 ( 0.19384E+01/electron) - V_xc. (planewave) : -0.6811893890E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8431206401E+00 - - orbital energies: - 0.6220422E+00 ( 16.927eV) - 0.6075247E+00 ( 16.532eV) - 0.6054303E+00 ( 16.475eV) - 0.5843285E+00 ( 15.901eV) - 0.5666655E+00 ( 15.420eV) - 0.5583592E+00 ( 15.194eV) - 0.5310001E+00 ( 14.449eV) - 0.5165006E+00 ( 14.055eV) - 0.4916404E+00 ( 13.378eV) - 0.4897540E+00 ( 13.327eV) - 0.4813402E+00 ( 13.098eV) - 0.4672411E+00 ( 12.714eV) - 0.4671228E+00 ( 12.711eV) - 0.4531673E+00 ( 12.331eV) - 0.4456901E+00 ( 12.128eV) - 0.4246656E+00 ( 11.556eV) - 0.4240885E+00 ( 11.540eV) - 0.4163229E+00 ( 11.329eV) - 0.3875820E+00 ( 10.547eV) - 0.3648896E+00 ( 9.929eV) - 0.3601872E+00 ( 9.801eV) - 0.3376772E+00 ( 9.189eV) - 0.3274850E+00 ( 8.911eV) - 0.3264992E+00 ( 8.885eV) - 0.3040988E+00 ( 8.275eV) - 0.2970005E+00 ( 8.082eV) - 0.2947598E+00 ( 8.021eV) - 0.2915780E+00 ( 7.934eV) - 0.2677277E+00 ( 7.285eV) - 0.2397215E+00 ( 6.523eV) - 0.2153667E+00 ( 5.860eV) - 0.2017720E+00 ( 5.491eV) - 0.1734922E+00 ( 4.721eV) - 0.1734722E+00 ( 4.720eV) - 0.1652602E+00 ( 4.497eV) - 0.1174485E+00 ( 3.196eV) - -0.5412310E-01 ( -1.473eV) - -0.7517955E-01 ( -2.046eV) - -0.1156018E+00 ( -3.146eV) - -0.1400166E+00 ( -3.810eV) - -0.1430942E+00 ( -3.894eV) - -0.1702005E+00 ( -4.631eV) - -0.1766433E+00 ( -4.807eV) - -0.2281286E+00 ( -6.208eV) - -0.2458337E+00 ( -6.690eV) - -0.2748060E+00 ( -7.478eV) - -0.3092160E+00 ( -8.414eV) - -0.4082435E+00 ( -11.109eV) - - Total PSPW energy : -0.2088066106E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309512E+01 - main loop : 0.150468E+02 - epilogue : 0.387819E-01 - total : 0.181807E+02 - cputime/step: 0.150468E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.120463E+00 0.120463E-02 - dot products : 0.291717E+01 0.291717E-01 - geodesic : 0.289295E+01 0.289295E-01 - ffm_dgemm : 0.536579E+00 0.536579E-02 - fmf_dgemm : 0.209201E+01 0.209201E-01 - m_diagonalize : 0.511167E-01 0.511167E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.353418E+00 0.353418E-02 - local pseudopotentials : 0.698090E-03 0.698090E-05 - non-local pseudopotentials : 0.357652E+01 0.357652E-01 - hartree potentials : 0.139391E-01 0.139391E-03 - ion-ion interaction : 0.147378E+01 0.147378E-01 - structure factors : 0.117308E+00 0.117308E-02 - phase factors : 0.538826E-04 0.538826E-06 - masking and packing : 0.479839E+00 0.479839E-02 - queue fft : 0.456677E+01 0.456677E-01 - queue fft (serial) : 0.251306E+01 0.251306E-01 - queue fft (message passing): 0.169156E+01 0.169156E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:22 2011 <<< - Line search: - step= 1.00 grad=-2.1D-02 hess= 1.8D-02 energy= -208.806611 mode=downhill - new step= 0.59 predicted energy= -208.809615 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991213573975 47.99999999999999 8.7864260251535597E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.101 0.362 > - a2=< -0.048 11.002 0.032 > - a3=< -1.343 -0.026 9.786 > - reciprocal: b1=< 0.939 0.004 0.129 > - b2=< 0.009 0.571 0.003 > - b3=< -0.035 -0.002 0.637 > - lattice: a= 6.655 b= 11.002 c= 9.877 - alpha= 89.952 beta= 94.696 gamma= 91.110 - omega= 720.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1647 waves 1647 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63013548 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087954512E+03 -0.72989E-04 0.11936E-01 - 20 -0.2087955846E+03 -0.12371E-05 0.43343E-05 - 30 -0.2087955871E+03 -0.24571E-07 0.69444E-07 - 40 -0.2087955871E+03 -0.58868E-09 0.12148E-08 - 50 -0.2087955871E+03 -0.30724E-09 0.26007E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:36:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087955871E+03 ( -0.99426E+01/ion) - total orbital energy: 0.2327770967E+02 ( 0.48495E+00/electron) - hartree energy : 0.4663047058E+02 ( 0.97147E+00/electron) - exc-corr energy : -0.5267508706E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2008862208E+03 ( -0.95660E+01/ion) - - kinetic (planewave) : 0.1486147131E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1463799099E+03 ( -0.30496E+01/electron) - V_nl (planewave) : -0.4099553041E+01 ( -0.85407E-01/electron) - V_Coul (planewave) : 0.9326094116E+02 ( 0.19429E+01/electron) - V_xc. (planewave) : -0.6811848161E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8433687406E+00 - - orbital energies: - 0.6235285E+00 ( 16.967eV) - 0.6071649E+00 ( 16.522eV) - 0.6060547E+00 ( 16.492eV) - 0.5833954E+00 ( 15.875eV) - 0.5673404E+00 ( 15.438eV) - 0.5579007E+00 ( 15.181eV) - 0.5316821E+00 ( 14.468eV) - 0.5146933E+00 ( 14.006eV) - 0.4918955E+00 ( 13.385eV) - 0.4899180E+00 ( 13.331eV) - 0.4810551E+00 ( 13.090eV) - 0.4680575E+00 ( 12.737eV) - 0.4669264E+00 ( 12.706eV) - 0.4533443E+00 ( 12.336eV) - 0.4444262E+00 ( 12.094eV) - 0.4241457E+00 ( 11.542eV) - 0.4237607E+00 ( 11.531eV) - 0.4154741E+00 ( 11.306eV) - 0.3856063E+00 ( 10.493eV) - 0.3653588E+00 ( 9.942eV) - 0.3616018E+00 ( 9.840eV) - 0.3366073E+00 ( 9.160eV) - 0.3272759E+00 ( 8.906eV) - 0.3262530E+00 ( 8.878eV) - 0.3024099E+00 ( 8.229eV) - 0.2992683E+00 ( 8.144eV) - 0.2931081E+00 ( 7.976eV) - 0.2920935E+00 ( 7.948eV) - 0.2669637E+00 ( 7.265eV) - 0.2390561E+00 ( 6.505eV) - 0.2145364E+00 ( 5.838eV) - 0.1999940E+00 ( 5.442eV) - 0.1747402E+00 ( 4.755eV) - 0.1704241E+00 ( 4.638eV) - 0.1647217E+00 ( 4.482eV) - 0.1157485E+00 ( 3.150eV) - -0.5364480E-01 ( -1.460eV) - -0.7612970E-01 ( -2.072eV) - -0.1145123E+00 ( -3.116eV) - -0.1416004E+00 ( -3.853eV) - -0.1432519E+00 ( -3.898eV) - -0.1705459E+00 ( -4.641eV) - -0.1772917E+00 ( -4.824eV) - -0.2284133E+00 ( -6.215eV) - -0.2453554E+00 ( -6.677eV) - -0.2767527E+00 ( -7.531eV) - -0.3109742E+00 ( -8.462eV) - -0.4092041E+00 ( -11.135eV) - - Total PSPW energy : -0.2087955871E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309482E+01 - main loop : 0.142535E+02 - epilogue : 0.362771E-01 - total : 0.173846E+02 - cputime/step: 0.151633E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113589E+00 0.120839E-02 - dot products : 0.272156E+01 0.289528E-01 - geodesic : 0.258481E+01 0.274980E-01 - ffm_dgemm : 0.496659E+00 0.528360E-02 - fmf_dgemm : 0.197999E+01 0.210637E-01 - m_diagonalize : 0.475161E-01 0.505491E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.331709E+00 0.352882E-02 - local pseudopotentials : 0.663996E-03 0.706378E-05 - non-local pseudopotentials : 0.351888E+01 0.374349E-01 - hartree potentials : 0.129507E-01 0.137773E-03 - ion-ion interaction : 0.147350E+01 0.156755E-01 - structure factors : 0.114779E+00 0.122105E-02 - phase factors : 0.519753E-04 0.552928E-06 - masking and packing : 0.446893E+00 0.475419E-02 - queue fft : 0.430483E+01 0.457961E-01 - queue fft (serial) : 0.235967E+01 0.251029E-01 - queue fft (message passing): 0.160490E+01 0.170734E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:36:39 2011 <<< -warning: line search expected E= -208.809615 found E= -208.795587 Backtracking to alpha= 1.00 - - -------- - Step 82 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13173742 5.10087019 3.26503672 - 2 Si 14.0000 4.12498388 5.78019125 6.92498441 - 3 Si 14.0000 1.25239784 9.69612183 4.33466789 - 4 Si 14.0000 4.00432347 1.18493961 5.85535324 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.90059076 7.75113298 8.87028383 - 7 Mg 12.0000 4.35613055 3.12992846 1.31973730 - 8 O 8.0000 0.69970161 8.26998501 1.79370554 - 9 O 8.0000 4.55701970 2.61107643 8.39631558 - 10 O 8.0000 3.54031090 6.85099051 3.91737608 - 11 O 8.0000 1.71641040 4.03007094 6.27264505 - 12 O 8.0000 1.54916188 4.54085447 0.37578856 - 13 O 8.0000 3.70755943 6.34020697 9.81423257 - 14 O 8.0000 1.81147784 1.40762039 2.60281399 - 15 O 8.0000 3.44524347 9.47344106 7.58720714 - 16 O 8.0000 4.81454386 10.48899993 3.51065141 - 17 O 8.0000 0.44217745 0.39206151 6.67936971 - 18 O 8.0000 0.00470665 7.29935952 5.75732430 - 19 O 8.0000 5.25201465 3.58170192 4.43269683 - 20 H 1.0000 5.01791648 7.47943002 2.66579101 - 21 H 1.0000 0.23880483 3.40163142 7.52423012 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.645 -0.104 0.375 > - a2=< -0.050 11.002 0.038 > - a3=< -1.338 -0.016 9.777 > - a= 6.657 b= 11.002 c= 9.868 - alpha= 89.864 beta= 94.558 gamma= 91.147 - omega= 720.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.938 0.004 0.128 > - b2=< 0.009 0.571 0.002 > - b3=< -0.036 -0.002 0.638 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:36:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996081342169 47.99999999999999 3.9186578312921938E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.104 0.375 > - a2=< -0.050 11.002 0.038 > - a3=< -1.338 -0.016 9.777 > - reciprocal: b1=< 0.938 0.004 0.128 > - b2=< 0.009 0.571 0.002 > - b3=< -0.036 -0.002 0.638 > - lattice: a= 6.657 b= 11.002 c= 9.868 - alpha= 89.864 beta= 94.558 gamma= 91.147 - omega= 720.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63040596 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:36:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088064726E+03 -0.74836E-04 0.11943E-01 - 20 -0.2088066080E+03 -0.12627E-05 0.43764E-05 - 30 -0.2088066106E+03 -0.24686E-07 0.70346E-07 - 40 -0.2088066106E+03 -0.58081E-09 0.12236E-08 - 50 -0.2088066106E+03 -0.29313E-09 0.25827E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:36:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088066106E+03 ( -0.99432E+01/ion) - total orbital energy: 0.2331563857E+02 ( 0.48574E+00/electron) - hartree energy : 0.4652045126E+02 ( 0.96918E+00/electron) - exc-corr energy : -0.5267571368E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2010450245E+03 ( -0.95736E+01/ion) - - kinetic (planewave) : 0.1486214121E+03 ( 0.30963E+01/electron) - V_local (planewave) : -0.1461284372E+03 ( -0.30443E+01/electron) - V_nl (planewave) : -0.4099298544E+01 ( -0.85402E-01/electron) - V_Coul (planewave) : 0.9304090251E+02 ( 0.19384E+01/electron) - V_xc. (planewave) : -0.6811894029E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8431205959E+00 - - orbital energies: - 0.6220424E+00 ( 16.927eV) - 0.6075247E+00 ( 16.532eV) - 0.6054304E+00 ( 16.475eV) - 0.5843287E+00 ( 15.901eV) - 0.5666655E+00 ( 15.420eV) - 0.5583591E+00 ( 15.194eV) - 0.5310002E+00 ( 14.449eV) - 0.5165005E+00 ( 14.055eV) - 0.4916405E+00 ( 13.378eV) - 0.4897541E+00 ( 13.327eV) - 0.4813402E+00 ( 13.098eV) - 0.4672413E+00 ( 12.714eV) - 0.4671229E+00 ( 12.711eV) - 0.4531673E+00 ( 12.331eV) - 0.4456900E+00 ( 12.128eV) - 0.4246657E+00 ( 11.556eV) - 0.4240885E+00 ( 11.540eV) - 0.4163229E+00 ( 11.329eV) - 0.3875822E+00 ( 10.547eV) - 0.3648896E+00 ( 9.929eV) - 0.3601872E+00 ( 9.801eV) - 0.3376773E+00 ( 9.189eV) - 0.3274852E+00 ( 8.911eV) - 0.3264992E+00 ( 8.885eV) - 0.3040989E+00 ( 8.275eV) - 0.2970006E+00 ( 8.082eV) - 0.2947598E+00 ( 8.021eV) - 0.2915781E+00 ( 7.934eV) - 0.2677279E+00 ( 7.285eV) - 0.2397215E+00 ( 6.523eV) - 0.2153668E+00 ( 5.860eV) - 0.2017721E+00 ( 5.491eV) - 0.1734923E+00 ( 4.721eV) - 0.1734723E+00 ( 4.720eV) - 0.1652604E+00 ( 4.497eV) - 0.1174487E+00 ( 3.196eV) - -0.5412300E-01 ( -1.473eV) - -0.7517962E-01 ( -2.046eV) - -0.1156019E+00 ( -3.146eV) - -0.1400166E+00 ( -3.810eV) - -0.1430941E+00 ( -3.894eV) - -0.1702003E+00 ( -4.631eV) - -0.1766432E+00 ( -4.807eV) - -0.2281284E+00 ( -6.208eV) - -0.2458335E+00 ( -6.690eV) - -0.2748060E+00 ( -7.478eV) - -0.3092159E+00 ( -8.414eV) - -0.4082434E+00 ( -11.109eV) - - Total PSPW energy : -0.2088066106E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00098 -0.01661 -0.00978 ) - 2 Si ( 0.00098 0.01661 0.00978 ) - 3 Si ( -0.00801 0.00467 -0.01014 ) - 4 Si ( 0.00801 -0.00467 0.01014 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01535 -0.00071 -0.00033 ) - 7 Mg ( 0.01535 0.00071 0.00033 ) - 8 O ( -0.01088 -0.01293 -0.00954 ) - 9 O ( 0.01088 0.01293 0.00954 ) - 10 O ( 0.00109 0.00359 0.01097 ) - 11 O ( -0.00109 -0.00359 -0.01097 ) - 12 O ( -0.00718 -0.01863 0.05053 ) - 13 O ( 0.00718 0.01863 -0.05053 ) - 14 O ( -0.00991 -0.02540 0.00520 ) - 15 O ( 0.00991 0.02540 -0.00520 ) - 16 O ( -0.01933 0.00129 0.01273 ) - 17 O ( 0.01933 -0.00129 -0.01273 ) - 18 O ( 0.00295 0.00483 0.01973 ) - 19 O ( -0.00295 -0.00483 -0.01973 ) - 20 H ( -0.00525 -0.00075 -0.00803 ) - 21 H ( 0.00525 0.00075 0.00803 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.110287E+00 - |F|/nion = 0.525175E-02 - max|Fatom|= 0.543283E-01 ( 2.794eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00416 0.04357 -0.04450 ) - ( 0.06121 0.00414 -0.05528 ) - ( -0.05058 -0.04739 0.07567 ) - =================================================== - |S| = 0.14576E+00 - pressure = 0.252E-01 au - = 0.742E+01 Mbar - = 0.742E+03 GPa - = 0.732E+07 atm - - - dE/da = -0.00796 - dE/db = 0.00378 - dE/dc = 0.08110 - dE/dalpha = 0.54951 - dE/dbeta = 0.33607 - dE/dgamma = -0.40572 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309186E+01 - main loop : 0.189791E+02 - epilogue : 0.361960E-01 - total : 0.221072E+02 - cputime/step: 0.195661E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.143832E+00 0.148280E-02 - dot products : 0.290012E+01 0.298981E-01 - geodesic : 0.258601E+01 0.266599E-01 - ffm_dgemm : 0.500792E+00 0.516281E-02 - fmf_dgemm : 0.198570E+01 0.204711E-01 - m_diagonalize : 0.482423E-01 0.497344E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343405E+00 0.354025E-02 - local pseudopotentials : 0.489330E-02 0.504464E-04 - non-local pseudopotentials : 0.373658E+01 0.385214E-01 - hartree potentials : 0.132349E-01 0.136442E-03 - ion-ion interaction : 0.241693E+01 0.249168E-01 - structure factors : 0.131512E+00 0.135580E-02 - phase factors : 0.562668E-04 0.580070E-06 - masking and packing : 0.496480E+00 0.511835E-02 - queue fft : 0.448342E+01 0.462208E-01 - queue fft (serial) : 0.245219E+01 0.252803E-01 - queue fft (message passing): 0.167937E+01 0.173130E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 82 -208.80661063 -3.4D-03 0.50389 0.12777 0.00781 0.03400 6381.5 - - - Taking step in negative mode 1 eval=-3.9D+00 grad= 7.4D-02 step=-1.9D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987686586794 48.00000000000000 1.2313413206044288E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.112 0.404 > - a2=< -0.056 10.999 0.049 > - a3=< -1.329 0.003 9.758 > - reciprocal: b1=< 0.938 0.004 0.128 > - b2=< 0.010 0.571 0.001 > - b3=< -0.039 -0.003 0.639 > - lattice: a= 6.659 b= 11.000 c= 9.848 - alpha= 89.689 beta= 94.272 gamma= 91.238 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63096086 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088084131E+03 -0.23262E-04 0.44283E-02 - 20 -0.2088084559E+03 -0.41172E-06 0.10700E-05 - 30 -0.2088084567E+03 -0.73592E-08 0.23304E-07 - 40 -0.2088084567E+03 -0.65695E-09 0.27813E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088084567E+03 ( -0.99433E+01/ion) - total orbital energy: 0.2339067071E+02 ( 0.48731E+00/electron) - hartree energy : 0.4638403686E+02 ( 0.96633E+00/electron) - exc-corr energy : -0.5268888432E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2012616168E+03 ( -0.95839E+01/ion) - - kinetic (planewave) : 0.1486736331E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1458188459E+03 ( -0.30379E+01/electron) - V_nl (planewave) : -0.4096779622E+01 ( -0.85350E-01/electron) - V_Coul (planewave) : 0.9276807372E+02 ( 0.19327E+01/electron) - V_xc. (planewave) : -0.6813541055E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8426710222E+00 - - orbital energies: - 0.6210899E+00 ( 16.901eV) - 0.6086930E+00 ( 16.564eV) - 0.6055343E+00 ( 16.478eV) - 0.5845073E+00 ( 15.905eV) - 0.5673339E+00 ( 15.438eV) - 0.5593784E+00 ( 15.222eV) - 0.5312015E+00 ( 14.455eV) - 0.5183153E+00 ( 14.104eV) - 0.4926251E+00 ( 13.405eV) - 0.4903899E+00 ( 13.344eV) - 0.4818618E+00 ( 13.112eV) - 0.4682385E+00 ( 12.742eV) - 0.4672176E+00 ( 12.714eV) - 0.4533048E+00 ( 12.335eV) - 0.4475034E+00 ( 12.177eV) - 0.4255137E+00 ( 11.579eV) - 0.4251639E+00 ( 11.569eV) - 0.4173051E+00 ( 11.356eV) - 0.3892052E+00 ( 10.591eV) - 0.3652982E+00 ( 9.940eV) - 0.3600227E+00 ( 9.797eV) - 0.3388354E+00 ( 9.220eV) - 0.3281480E+00 ( 8.929eV) - 0.3272620E+00 ( 8.905eV) - 0.3060819E+00 ( 8.329eV) - 0.2964862E+00 ( 8.068eV) - 0.2954494E+00 ( 8.040eV) - 0.2919639E+00 ( 7.945eV) - 0.2678976E+00 ( 7.290eV) - 0.2403845E+00 ( 6.541eV) - 0.2161353E+00 ( 5.881eV) - 0.2035423E+00 ( 5.539eV) - 0.1766436E+00 ( 4.807eV) - 0.1733477E+00 ( 4.717eV) - 0.1660416E+00 ( 4.518eV) - 0.1195066E+00 ( 3.252eV) - -0.5501977E-01 ( -1.497eV) - -0.7329679E-01 ( -1.995eV) - -0.1161971E+00 ( -3.162eV) - -0.1388745E+00 ( -3.779eV) - -0.1427965E+00 ( -3.886eV) - -0.1696888E+00 ( -4.618eV) - -0.1751808E+00 ( -4.767eV) - -0.2280222E+00 ( -6.205eV) - -0.2457099E+00 ( -6.686eV) - -0.2729056E+00 ( -7.426eV) - -0.3072650E+00 ( -8.361eV) - -0.4071369E+00 ( -11.079eV) - - Total PSPW energy : -0.2088084567E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308063E+01 - main loop : 0.122399E+02 - epilogue : 0.364511E-01 - total : 0.153570E+02 - cputime/step: 0.149267E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102929E+00 0.125523E-02 - dot products : 0.225703E+01 0.275247E-01 - geodesic : 0.223098E+01 0.272071E-01 - ffm_dgemm : 0.451016E+00 0.550019E-02 - fmf_dgemm : 0.179133E+01 0.218455E-01 - m_diagonalize : 0.428948E-01 0.523108E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290013E+00 0.353675E-02 - local pseudopotentials : 0.559092E-03 0.681819E-05 - non-local pseudopotentials : 0.290116E+01 0.353800E-01 - hartree potentials : 0.114436E-01 0.139556E-03 - ion-ion interaction : 0.117956E+01 0.143849E-01 - structure factors : 0.928054E-01 0.113177E-02 - phase factors : 0.600815E-04 0.732701E-06 - masking and packing : 0.412881E+00 0.503514E-02 - queue fft : 0.383576E+01 0.467776E-01 - queue fft (serial) : 0.207139E+01 0.252609E-01 - queue fft (message passing): 0.146041E+01 0.178098E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:17 2011 <<< - Line search: - step= 1.00 grad=-7.7D-03 hess= 5.9D-03 energy= -208.808457 mode=downhill - new step= 0.66 predicted energy= -208.809152 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.109 0.394 > - a2=< -0.054 11.000 0.045 > - a3=< -1.332 -0.004 9.764 > - reciprocal: b1=< 0.938 0.004 0.128 > - b2=< 0.009 0.571 0.001 > - b3=< -0.038 -0.003 0.638 > - lattice: a= 6.658 b= 11.000 c= 9.855 - alpha= 89.749 beta= 94.370 gamma= 91.207 - omega= 719.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63076836 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088081795E+03 -0.31851E-05 0.52580E-03 - 20 -0.2088081852E+03 -0.54720E-07 0.14494E-06 - 30 -0.2088081854E+03 -0.95127E-09 0.30812E-08 - 40 -0.2088081854E+03 -0.62353E-09 0.33656E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088081854E+03 ( -0.99432E+01/ion) - total orbital energy: 0.2336474885E+02 ( 0.48677E+00/electron) - hartree energy : 0.4643059825E+02 ( 0.96730E+00/electron) - exc-corr energy : -0.5268431598E+02 ( -0.10976E+01/electron) - ion-ion energy : -0.2011877207E+03 ( -0.95804E+01/ion) - - kinetic (planewave) : 0.1486557742E+03 ( 0.30970E+01/electron) - V_local (planewave) : -0.1459244814E+03 ( -0.30401E+01/electron) - V_nl (planewave) : -0.4098039676E+01 ( -0.85376E-01/electron) - V_Coul (planewave) : 0.9286119650E+02 ( 0.19346E+01/electron) - V_xc. (planewave) : -0.6812970076E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8428264965E+00 - - orbital energies: - 0.6213834E+00 ( 16.909eV) - 0.6082851E+00 ( 16.552eV) - 0.6055147E+00 ( 16.477eV) - 0.5844452E+00 ( 15.904eV) - 0.5670900E+00 ( 15.431eV) - 0.5590299E+00 ( 15.212eV) - 0.5311294E+00 ( 14.453eV) - 0.5176808E+00 ( 14.087eV) - 0.4922544E+00 ( 13.395eV) - 0.4901529E+00 ( 13.338eV) - 0.4817029E+00 ( 13.108eV) - 0.4677702E+00 ( 12.729eV) - 0.4671989E+00 ( 12.713eV) - 0.4532497E+00 ( 12.334eV) - 0.4469261E+00 ( 12.162eV) - 0.4250501E+00 ( 11.566eV) - 0.4250093E+00 ( 11.565eV) - 0.4170067E+00 ( 11.347eV) - 0.3886071E+00 ( 10.575eV) - 0.3650706E+00 ( 9.934eV) - 0.3600988E+00 ( 9.799eV) - 0.3384449E+00 ( 9.210eV) - 0.3280008E+00 ( 8.925eV) - 0.3269849E+00 ( 8.898eV) - 0.3054540E+00 ( 8.312eV) - 0.2959798E+00 ( 8.054eV) - 0.2958680E+00 ( 8.051eV) - 0.2918400E+00 ( 7.941eV) - 0.2678355E+00 ( 7.288eV) - 0.2401457E+00 ( 6.535eV) - 0.2158695E+00 ( 5.874eV) - 0.2029217E+00 ( 5.522eV) - 0.1755512E+00 ( 4.777eV) - 0.1733848E+00 ( 4.718eV) - 0.1657789E+00 ( 4.511eV) - 0.1188145E+00 ( 3.233eV) - -0.5471272E-01 ( -1.489eV) - -0.7393291E-01 ( -2.012eV) - -0.1159924E+00 ( -3.156eV) - -0.1392657E+00 ( -3.790eV) - -0.1429036E+00 ( -3.889eV) - -0.1698630E+00 ( -4.622eV) - -0.1756778E+00 ( -4.780eV) - -0.2280500E+00 ( -6.206eV) - -0.2457510E+00 ( -6.687eV) - -0.2735559E+00 ( -7.444eV) - -0.3079355E+00 ( -8.379eV) - -0.4075151E+00 ( -11.089eV) - - Total PSPW energy : -0.2088081854E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306963E+01 - main loop : 0.108837E+02 - epilogue : 0.357721E-01 - total : 0.139891E+02 - cputime/step: 0.155481E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.886700E-01 0.126671E-02 - dot products : 0.199294E+01 0.284706E-01 - geodesic : 0.204728E+01 0.292469E-01 - ffm_dgemm : 0.388441E+00 0.554916E-02 - fmf_dgemm : 0.156516E+01 0.223594E-01 - m_diagonalize : 0.370233E-01 0.528904E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.247631E+00 0.353758E-02 - local pseudopotentials : 0.556946E-03 0.795637E-05 - non-local pseudopotentials : 0.256289E+01 0.366127E-01 - hartree potentials : 0.983644E-02 0.140521E-03 - ion-ion interaction : 0.117938E+01 0.168483E-01 - structure factors : 0.864835E-01 0.123548E-02 - phase factors : 0.641346E-04 0.916209E-06 - masking and packing : 0.359064E+00 0.512949E-02 - queue fft : 0.327464E+01 0.467806E-01 - queue fft (serial) : 0.177036E+01 0.252909E-01 - queue fft (message passing): 0.125018E+01 0.178597E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:31 2011 <<< -warning: line search expected E= -208.809152 found E= -208.808185 Backtracking to alpha= 1.00 - - -------- - Step 83 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13946648 5.08627986 3.28286123 - 2 Si 14.0000 4.12177302 5.80431641 6.92808788 - 3 Si 14.0000 1.25304650 9.70125283 4.34358026 - 4 Si 14.0000 4.00819300 1.18934344 5.86736886 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.89272512 7.75427301 8.87448550 - 7 Mg 12.0000 4.36851438 3.13632326 1.33646362 - 8 O 8.0000 0.70420425 8.26749453 1.80112589 - 9 O 8.0000 4.55703525 2.62310173 8.40982322 - 10 O 8.0000 3.53838298 6.85895985 3.92572294 - 11 O 8.0000 1.72285653 4.03163641 6.28522618 - 12 O 8.0000 1.54594718 4.53094935 0.39631951 - 13 O 8.0000 3.71529233 6.35964691 9.81462961 - 14 O 8.0000 1.81386155 1.41565841 2.60968858 - 15 O 8.0000 3.44737795 9.47493786 7.60126053 - 16 O 8.0000 4.80857302 10.48305665 3.53189017 - 17 O 8.0000 0.45266648 0.40753961 6.67905895 - 18 O 8.0000 0.01779725 7.30319437 5.75705195 - 19 O 8.0000 5.24344226 3.58740189 4.45389717 - 20 H 1.0000 5.04455414 7.43309864 2.64435508 - 21 H 1.0000 0.21668536 3.45749762 7.56659404 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.112 0.404 > - a2=< -0.056 10.999 0.049 > - a3=< -1.329 0.003 9.758 > - a= 6.659 b= 11.000 c= 9.848 - alpha= 89.689 beta= 94.272 gamma= 91.238 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.938 0.004 0.128 > - b2=< 0.010 0.571 0.001 > - b3=< -0.039 -0.003 0.639 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995749186424 47.99999999999999 4.2508135763341670E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.112 0.404 > - a2=< -0.056 10.999 0.049 > - a3=< -1.329 0.003 9.758 > - reciprocal: b1=< 0.938 0.004 0.128 > - b2=< 0.010 0.571 0.001 > - b3=< -0.039 -0.003 0.639 > - lattice: a= 6.659 b= 11.000 c= 9.848 - alpha= 89.689 beta= 94.272 gamma= 91.238 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63096086 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088084515E+03 -0.27519E-05 0.52237E-03 - 20 -0.2088084566E+03 -0.48780E-07 0.12784E-06 - 30 -0.2088084567E+03 -0.84270E-09 0.27455E-08 - 40 -0.2088084567E+03 -0.68199E-09 0.29620E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:37:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088084567E+03 ( -0.99433E+01/ion) - total orbital energy: 0.2339067693E+02 ( 0.48731E+00/electron) - hartree energy : 0.4638404361E+02 ( 0.96633E+00/electron) - exc-corr energy : -0.5268888586E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2012616168E+03 ( -0.95839E+01/ion) - - kinetic (planewave) : 0.1486736419E+03 ( 0.30974E+01/electron) - V_local (planewave) : -0.1458188557E+03 ( -0.30379E+01/electron) - V_nl (planewave) : -0.4096783848E+01 ( -0.85350E-01/electron) - V_Coul (planewave) : 0.9276808722E+02 ( 0.19327E+01/electron) - V_xc. (planewave) : -0.6813541263E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8426709897E+00 - - orbital energies: - 0.6210899E+00 ( 16.901eV) - 0.6086931E+00 ( 16.564eV) - 0.6055344E+00 ( 16.478eV) - 0.5845073E+00 ( 15.905eV) - 0.5673340E+00 ( 15.438eV) - 0.5593784E+00 ( 15.222eV) - 0.5312015E+00 ( 14.455eV) - 0.5183154E+00 ( 14.104eV) - 0.4926251E+00 ( 13.405eV) - 0.4903898E+00 ( 13.344eV) - 0.4818620E+00 ( 13.112eV) - 0.4682385E+00 ( 12.742eV) - 0.4672176E+00 ( 12.714eV) - 0.4533049E+00 ( 12.335eV) - 0.4475035E+00 ( 12.177eV) - 0.4255138E+00 ( 11.579eV) - 0.4251639E+00 ( 11.569eV) - 0.4173052E+00 ( 11.356eV) - 0.3892054E+00 ( 10.591eV) - 0.3652982E+00 ( 9.940eV) - 0.3600227E+00 ( 9.797eV) - 0.3388354E+00 ( 9.220eV) - 0.3281481E+00 ( 8.929eV) - 0.3272621E+00 ( 8.905eV) - 0.3060820E+00 ( 8.329eV) - 0.2964862E+00 ( 8.068eV) - 0.2954494E+00 ( 8.040eV) - 0.2919640E+00 ( 7.945eV) - 0.2678976E+00 ( 7.290eV) - 0.2403846E+00 ( 6.541eV) - 0.2161354E+00 ( 5.881eV) - 0.2035424E+00 ( 5.539eV) - 0.1766436E+00 ( 4.807eV) - 0.1733477E+00 ( 4.717eV) - 0.1660417E+00 ( 4.518eV) - 0.1195066E+00 ( 3.252eV) - -0.5501978E-01 ( -1.497eV) - -0.7329669E-01 ( -1.995eV) - -0.1161971E+00 ( -3.162eV) - -0.1388744E+00 ( -3.779eV) - -0.1427964E+00 ( -3.886eV) - -0.1696888E+00 ( -4.618eV) - -0.1751807E+00 ( -4.767eV) - -0.2280222E+00 ( -6.205eV) - -0.2457098E+00 ( -6.686eV) - -0.2729055E+00 ( -7.426eV) - -0.3072649E+00 ( -8.361eV) - -0.4071368E+00 ( -11.079eV) - - Total PSPW energy : -0.2088084567E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00142 -0.01623 -0.00675 ) - 2 Si ( -0.00142 0.01623 0.00675 ) - 3 Si ( -0.00726 0.00589 -0.01245 ) - 4 Si ( 0.00726 -0.00589 0.01245 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.01148 -0.00074 -0.00567 ) - 7 Mg ( 0.01148 0.00074 0.00567 ) - 8 O ( -0.01103 -0.00847 -0.00411 ) - 9 O ( 0.01103 0.00847 0.00411 ) - 10 O ( 0.00453 -0.00012 0.00997 ) - 11 O ( -0.00453 0.00012 -0.00997 ) - 12 O ( -0.00941 -0.01379 0.04998 ) - 13 O ( 0.00941 0.01379 -0.04998 ) - 14 O ( -0.00837 -0.02815 0.00272 ) - 15 O ( 0.00837 0.02815 -0.00272 ) - 16 O ( -0.01780 0.00569 0.01495 ) - 17 O ( 0.01780 -0.00569 -0.01495 ) - 18 O ( -0.00387 0.00752 0.02060 ) - 19 O ( 0.00387 -0.00752 -0.02060 ) - 20 H ( -0.00759 0.00182 -0.00746 ) - 21 H ( 0.00759 -0.00182 0.00746 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.108445E+00 - |F|/nion = 0.516404E-02 - max|Fatom|= 0.526939E-01 ( 2.710eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00078 0.04229 -0.03741 ) - ( 0.06020 0.00321 -0.04916 ) - ( -0.04127 -0.04183 0.06876 ) - =================================================== - |S| = 0.13198E+00 - pressure = 0.237E-01 au - = 0.698E+01 Mbar - = 0.698E+03 GPa - = 0.689E+07 atm - - - dE/da = -0.00430 - dE/db = 0.00281 - dE/dc = 0.07316 - dE/dalpha = 0.48902 - dE/dbeta = 0.27589 - dE/dgamma = -0.40015 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307800E+01 - main loop : 0.155260E+02 - epilogue : 0.368311E-01 - total : 0.186408E+02 - cputime/step: 0.215639E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.119477E+00 0.165940E-02 - dot products : 0.217766E+01 0.302453E-01 - geodesic : 0.195146E+01 0.271037E-01 - ffm_dgemm : 0.392993E+00 0.545823E-02 - fmf_dgemm : 0.156105E+01 0.216813E-01 - m_diagonalize : 0.371151E-01 0.515487E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254802E+00 0.353891E-02 - local pseudopotentials : 0.464916E-02 0.645717E-04 - non-local pseudopotentials : 0.284762E+01 0.395502E-01 - hartree potentials : 0.966120E-02 0.134183E-03 - ion-ion interaction : 0.212342E+01 0.294919E-01 - structure factors : 0.102760E+00 0.142722E-02 - phase factors : 0.600815E-04 0.834465E-06 - masking and packing : 0.396447E+00 0.550621E-02 - queue fft : 0.343404E+01 0.476950E-01 - queue fft (serial) : 0.184932E+01 0.256851E-01 - queue fft (message passing): 0.131543E+01 0.182699E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:37:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 83 -208.80845672 -1.8D-03 0.50013 0.12619 0.00531 0.02890 6429.5 - - - Taking step in negative mode 1 eval=-5.0D+00 grad= 6.5D-02 step=-1.3D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:37:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986807358100 48.00000000000000 1.3192641900161561E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.121 0.438 > - a2=< -0.061 10.998 0.061 > - a3=< -1.320 0.026 9.744 > - reciprocal: b1=< 0.937 0.005 0.127 > - b2=< 0.010 0.571 0.000 > - b3=< -0.042 -0.004 0.639 > - lattice: a= 6.661 b= 10.998 c= 9.833 - alpha= 89.493 beta= 93.947 gamma= 91.339 - omega= 718.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63142859 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:37:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088188352E+03 -0.14402E-04 0.16490E-02 - 20 -0.2088188602E+03 -0.20348E-06 0.67675E-06 - 30 -0.2088188606E+03 -0.40200E-08 0.94729E-08 - 40 -0.2088188606E+03 -0.84761E-09 0.10403E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088188606E+03 ( -0.99438E+01/ion) - total orbital energy: 0.2341865602E+02 ( 0.48789E+00/electron) - hartree energy : 0.4631036291E+02 ( 0.96480E+00/electron) - exc-corr energy : -0.5270273065E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2013774974E+03 ( -0.95894E+01/ion) - - kinetic (planewave) : 0.1487473868E+03 ( 0.30989E+01/electron) - V_local (planewave) : -0.1456826309E+03 ( -0.30351E+01/electron) - V_nl (planewave) : -0.4113751406E+01 ( -0.85703E-01/electron) - V_Coul (planewave) : 0.9262072582E+02 ( 0.19296E+01/electron) - V_xc. (planewave) : -0.6815307429E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8425608911E+00 - - orbital energies: - 0.6203983E+00 ( 16.882eV) - 0.6095131E+00 ( 16.586eV) - 0.6059192E+00 ( 16.488eV) - 0.5848957E+00 ( 15.916eV) - 0.5677916E+00 ( 15.451eV) - 0.5594275E+00 ( 15.223eV) - 0.5304777E+00 ( 14.435eV) - 0.5188616E+00 ( 14.119eV) - 0.4931673E+00 ( 13.420eV) - 0.4907679E+00 ( 13.355eV) - 0.4817916E+00 ( 13.110eV) - 0.4689844E+00 ( 12.762eV) - 0.4670773E+00 ( 12.710eV) - 0.4535096E+00 ( 12.341eV) - 0.4484599E+00 ( 12.203eV) - 0.4268236E+00 ( 11.615eV) - 0.4251166E+00 ( 11.568eV) - 0.4173367E+00 ( 11.356eV) - 0.3899901E+00 ( 10.612eV) - 0.3654364E+00 ( 9.944eV) - 0.3599428E+00 ( 9.795eV) - 0.3392991E+00 ( 9.233eV) - 0.3279638E+00 ( 8.924eV) - 0.3276636E+00 ( 8.916eV) - 0.3065196E+00 ( 8.341eV) - 0.2969664E+00 ( 8.081eV) - 0.2947775E+00 ( 8.021eV) - 0.2922376E+00 ( 7.952eV) - 0.2674920E+00 ( 7.279eV) - 0.2402379E+00 ( 6.537eV) - 0.2160753E+00 ( 5.880eV) - 0.2042602E+00 ( 5.558eV) - 0.1779420E+00 ( 4.842eV) - 0.1741404E+00 ( 4.739eV) - 0.1662481E+00 ( 4.524eV) - 0.1200777E+00 ( 3.268eV) - -0.5548600E-01 ( -1.510eV) - -0.7186625E-01 ( -1.956eV) - -0.1165309E+00 ( -3.171eV) - -0.1382405E+00 ( -3.762eV) - -0.1429084E+00 ( -3.889eV) - -0.1697001E+00 ( -4.618eV) - -0.1747312E+00 ( -4.755eV) - -0.2277289E+00 ( -6.197eV) - -0.2457841E+00 ( -6.688eV) - -0.2722385E+00 ( -7.408eV) - -0.3062441E+00 ( -8.333eV) - -0.4068032E+00 ( -11.070eV) - - Total PSPW energy : -0.2088188606E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307592E+01 - main loop : 0.121204E+02 - epilogue : 0.361481E-01 - total : 0.152324E+02 - cputime/step: 0.149634E+00 ( 81 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.100878E+00 0.124541E-02 - dot products : 0.222632E+01 0.274854E-01 - geodesic : 0.217112E+01 0.268039E-01 - ffm_dgemm : 0.420395E+00 0.519007E-02 - fmf_dgemm : 0.174460E+01 0.215383E-01 - m_diagonalize : 0.402608E-01 0.497047E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286479E+00 0.353678E-02 - local pseudopotentials : 0.571966E-03 0.706131E-05 - non-local pseudopotentials : 0.295117E+01 0.364342E-01 - hartree potentials : 0.115433E-01 0.142510E-03 - ion-ion interaction : 0.118000E+01 0.145679E-01 - structure factors : 0.923972E-01 0.114071E-02 - phase factors : 0.550747E-04 0.679934E-06 - masking and packing : 0.401071E+00 0.495149E-02 - queue fft : 0.376113E+01 0.464337E-01 - queue fft (serial) : 0.204278E+01 0.252195E-01 - queue fft (message passing): 0.142389E+01 0.175789E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:05 2011 <<< - Line search: - step= 1.00 grad=-6.5D-03 hess=-3.9D-03 energy= -208.818861 mode=negative - new step= 2.00 predicted energy= -208.837091 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991592920271 48.00000000000001 8.4070797285562548E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.130 0.471 > - a2=< -0.067 10.996 0.072 > - a3=< -1.311 0.049 9.730 > - reciprocal: b1=< 0.937 0.005 0.126 > - b2=< 0.011 0.571 -0.001 > - b3=< -0.045 -0.004 0.640 > - lattice: a= 6.664 b= 10.996 c= 9.818 - alpha= 89.295 beta= 93.622 gamma= 91.439 - omega= 717.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63192192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088264372E+03 -0.13498E-04 0.16637E-02 - 20 -0.2088264606E+03 -0.17935E-06 0.63207E-06 - 30 -0.2088264610E+03 -0.34830E-08 0.80600E-08 - 40 -0.2088264610E+03 -0.71655E-09 0.80838E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088264610E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344874141E+02 ( 0.48852E+00/electron) - hartree energy : 0.4623676688E+02 ( 0.96327E+00/electron) - exc-corr energy : -0.5271656689E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2014925693E+03 ( -0.95949E+01/ion) - - kinetic (planewave) : 0.1488180067E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1455450785E+03 ( -0.30322E+01/electron) - V_nl (planewave) : -0.4127019816E+01 ( -0.85980E-01/electron) - V_Coul (planewave) : 0.9247353375E+02 ( 0.19265E+01/electron) - V_xc. (planewave) : -0.6817070070E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8424334398E+00 - - orbital energies: - 0.6198044E+00 ( 16.866eV) - 0.6101263E+00 ( 16.603eV) - 0.6062132E+00 ( 16.496eV) - 0.5848487E+00 ( 15.915eV) - 0.5682927E+00 ( 15.464eV) - 0.5596771E+00 ( 15.230eV) - 0.5301081E+00 ( 14.425eV) - 0.5195196E+00 ( 14.137eV) - 0.4941073E+00 ( 13.445eV) - 0.4915616E+00 ( 13.376eV) - 0.4815714E+00 ( 13.104eV) - 0.4696848E+00 ( 12.781eV) - 0.4669470E+00 ( 12.706eV) - 0.4534004E+00 ( 12.338eV) - 0.4494283E+00 ( 12.230eV) - 0.4282714E+00 ( 11.654eV) - 0.4251759E+00 ( 11.570eV) - 0.4176304E+00 ( 11.364eV) - 0.3907312E+00 ( 10.632eV) - 0.3654529E+00 ( 9.945eV) - 0.3599006E+00 ( 9.793eV) - 0.3397451E+00 ( 9.245eV) - 0.3287652E+00 ( 8.946eV) - 0.3271880E+00 ( 8.903eV) - 0.3068380E+00 ( 8.350eV) - 0.2974664E+00 ( 8.095eV) - 0.2940410E+00 ( 8.001eV) - 0.2926549E+00 ( 7.964eV) - 0.2671521E+00 ( 7.270eV) - 0.2401322E+00 ( 6.534eV) - 0.2158730E+00 ( 5.874eV) - 0.2050679E+00 ( 5.580eV) - 0.1793149E+00 ( 4.879eV) - 0.1749204E+00 ( 4.760eV) - 0.1664357E+00 ( 4.529eV) - 0.1208324E+00 ( 3.288eV) - -0.5595018E-01 ( -1.522eV) - -0.7051937E-01 ( -1.919eV) - -0.1169200E+00 ( -3.182eV) - -0.1375399E+00 ( -3.743eV) - -0.1429852E+00 ( -3.891eV) - -0.1696573E+00 ( -4.617eV) - -0.1743067E+00 ( -4.743eV) - -0.2274213E+00 ( -6.188eV) - -0.2458813E+00 ( -6.691eV) - -0.2716517E+00 ( -7.392eV) - -0.3052224E+00 ( -8.306eV) - -0.4064542E+00 ( -11.060eV) - - Total PSPW energy : -0.2088264610E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307545E+01 - main loop : 0.119475E+02 - epilogue : 0.364878E-01 - total : 0.150594E+02 - cputime/step: 0.151234E+00 ( 79 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.989590E-01 0.125265E-02 - dot products : 0.219400E+01 0.277722E-01 - geodesic : 0.216115E+01 0.273563E-01 - ffm_dgemm : 0.422929E+00 0.535353E-02 - fmf_dgemm : 0.173578E+01 0.219719E-01 - m_diagonalize : 0.405450E-01 0.513228E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279525E+00 0.353829E-02 - local pseudopotentials : 0.571966E-03 0.724008E-05 - non-local pseudopotentials : 0.290750E+01 0.368038E-01 - hartree potentials : 0.110419E-01 0.139771E-03 - ion-ion interaction : 0.117998E+01 0.149364E-01 - structure factors : 0.991819E-01 0.125547E-02 - phase factors : 0.610352E-04 0.772597E-06 - masking and packing : 0.397124E+00 0.502689E-02 - queue fft : 0.368137E+01 0.465996E-01 - queue fft (serial) : 0.199461E+01 0.252482E-01 - queue fft (message passing): 0.139959E+01 0.177163E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:20 2011 <<< - - -------- - Step 84 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14501958 5.07560324 3.31124685 - 2 Si 14.0000 4.12324969 5.83919154 6.96184885 - 3 Si 14.0000 1.24707192 9.71629024 4.36140006 - 4 Si 14.0000 4.02119735 1.19850454 5.91169564 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88486289 7.77340528 8.88659183 - 7 Mg 12.0000 4.38340638 3.14138950 1.38650386 - 8 O 8.0000 0.69867040 8.26156283 1.81930288 - 9 O 8.0000 4.56959887 2.65323195 8.45379281 - 10 O 8.0000 3.53397612 6.86201323 3.96407834 - 11 O 8.0000 1.73429315 4.05278155 6.30901736 - 12 O 8.0000 1.53961638 4.51651890 0.43259760 - 13 O 8.0000 3.72865289 6.39827588 9.84049810 - 14 O 8.0000 1.81983211 1.41819194 2.62532146 - 15 O 8.0000 3.44843716 9.49660284 7.64777424 - 16 O 8.0000 4.79778998 10.47624239 3.59005051 - 17 O 8.0000 0.47047929 0.43855239 6.68304518 - 18 O 8.0000 0.03280400 7.31819862 5.76573887 - 19 O 8.0000 5.23546527 3.59659616 4.50735683 - 20 H 1.0000 5.05763175 7.39853291 2.66529314 - 21 H 1.0000 0.21063752 3.51626187 7.60780256 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.130 0.471 > - a2=< -0.067 10.996 0.072 > - a3=< -1.311 0.049 9.730 > - a= 6.664 b= 10.996 c= 9.818 - alpha= 89.295 beta= 93.622 gamma= 91.439 - omega= 717.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.005 0.126 > - b2=< 0.011 0.571 -0.001 > - b3=< -0.045 -0.004 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:20 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.130 0.471 > - a2=< -0.067 10.996 0.072 > - a3=< -1.311 0.049 9.730 > - reciprocal: b1=< 0.937 0.005 0.126 > - b2=< 0.011 0.571 -0.001 > - b3=< -0.045 -0.004 0.640 > - lattice: a= 6.664 b= 10.996 c= 9.818 - alpha= 89.295 beta= 93.622 gamma= 91.439 - omega= 717.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63192192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088264610E+03 -0.28561E-09 0.35827E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088264610E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344874168E+02 ( 0.48852E+00/electron) - hartree energy : 0.4623676720E+02 ( 0.96327E+00/electron) - exc-corr energy : -0.5271656706E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2014925693E+03 ( -0.95949E+01/ion) - - kinetic (planewave) : 0.1488180080E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1455450794E+03 ( -0.30322E+01/electron) - V_nl (planewave) : -0.4127020409E+01 ( -0.85980E-01/electron) - V_Coul (planewave) : 0.9247353440E+02 ( 0.19265E+01/electron) - V_xc. (planewave) : -0.6817070093E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8424334394E+00 - - orbital energies: - 0.6198045E+00 ( 16.866eV) - 0.6101263E+00 ( 16.603eV) - 0.6062132E+00 ( 16.496eV) - 0.5848487E+00 ( 15.915eV) - 0.5682927E+00 ( 15.464eV) - 0.5596771E+00 ( 15.230eV) - 0.5301081E+00 ( 14.425eV) - 0.5195196E+00 ( 14.137eV) - 0.4941073E+00 ( 13.445eV) - 0.4915616E+00 ( 13.376eV) - 0.4815714E+00 ( 13.104eV) - 0.4696848E+00 ( 12.781eV) - 0.4669470E+00 ( 12.706eV) - 0.4534004E+00 ( 12.338eV) - 0.4494283E+00 ( 12.230eV) - 0.4282714E+00 ( 11.654eV) - 0.4251759E+00 ( 11.570eV) - 0.4176304E+00 ( 11.364eV) - 0.3907312E+00 ( 10.632eV) - 0.3654529E+00 ( 9.945eV) - 0.3599006E+00 ( 9.793eV) - 0.3397451E+00 ( 9.245eV) - 0.3287652E+00 ( 8.946eV) - 0.3271880E+00 ( 8.903eV) - 0.3068380E+00 ( 8.350eV) - 0.2974664E+00 ( 8.095eV) - 0.2940410E+00 ( 8.001eV) - 0.2926549E+00 ( 7.964eV) - 0.2671521E+00 ( 7.270eV) - 0.2401322E+00 ( 6.534eV) - 0.2158731E+00 ( 5.874eV) - 0.2050679E+00 ( 5.580eV) - 0.1793149E+00 ( 4.879eV) - 0.1749204E+00 ( 4.760eV) - 0.1664357E+00 ( 4.529eV) - 0.1208323E+00 ( 3.288eV) - -0.5595015E-01 ( -1.522eV) - -0.7051933E-01 ( -1.919eV) - -0.1169200E+00 ( -3.182eV) - -0.1375399E+00 ( -3.743eV) - -0.1429852E+00 ( -3.891eV) - -0.1696574E+00 ( -4.617eV) - -0.1743067E+00 ( -4.743eV) - -0.2274213E+00 ( -6.188eV) - -0.2458813E+00 ( -6.691eV) - -0.2716517E+00 ( -7.392eV) - -0.3052224E+00 ( -8.306eV) - -0.4064543E+00 ( -11.060eV) - - Total PSPW energy : -0.2088264610E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00549 -0.01155 -0.00257 ) - 2 Si ( -0.00549 0.01155 0.00257 ) - 3 Si ( -0.00762 0.00674 -0.01462 ) - 4 Si ( 0.00762 -0.00674 0.01462 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00697 -0.00183 -0.01131 ) - 7 Mg ( 0.00697 0.00183 0.01131 ) - 8 O ( -0.02084 0.00653 0.01666 ) - 9 O ( 0.02084 -0.00653 -0.01666 ) - 10 O ( 0.00875 0.00810 0.01344 ) - 11 O ( -0.00875 -0.00810 -0.01344 ) - 12 O ( 0.00606 -0.01460 0.05289 ) - 13 O ( -0.00606 0.01460 -0.05289 ) - 14 O ( -0.00797 -0.02720 -0.00264 ) - 15 O ( 0.00797 0.02720 0.00264 ) - 16 O ( -0.00745 0.01344 0.01965 ) - 17 O ( 0.00745 -0.01344 -0.01965 ) - 18 O ( -0.00015 0.01305 0.03984 ) - 19 O ( 0.00015 -0.01305 -0.03984 ) - 20 H ( -0.00861 0.00307 -0.00576 ) - 21 H ( 0.00861 -0.00307 0.00576 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.127268E+00 - |F|/nion = 0.606040E-02 - max|Fatom|= 0.552039E-01 ( 2.839eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00060 0.03777 -0.02358 ) - ( 0.05450 0.00099 -0.03977 ) - ( -0.02338 -0.03338 0.05633 ) - =================================================== - |S| = 0.10663E+00 - pressure = 0.189E-01 au - = 0.556E+01 Mbar - = 0.556E+03 GPa - = 0.549E+07 atm - - - dE/da = -0.00331 - dE/db = 0.00054 - dE/dc = 0.05877 - dE/dalpha = 0.39641 - dE/dbeta = 0.15764 - dE/dgamma = -0.36344 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222076E+00 - main loop : 0.553805E+01 - epilogue : 0.396578E-01 - total : 0.579978E+01 - cputime/step: 0.138451E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.334864E-01 0.837159E-02 - dot products : 0.331120E+00 0.827799E-01 - geodesic : 0.445731E-01 0.111433E-01 - ffm_dgemm : 0.140193E-01 0.350481E-02 - fmf_dgemm : 0.415750E-01 0.103937E-01 - m_diagonalize : 0.244570E-02 0.611424E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141230E-01 0.353074E-02 - local pseudopotentials : 0.467491E-02 0.116873E-02 - non-local pseudopotentials : 0.532049E+00 0.133012E+00 - hartree potentials : 0.640154E-03 0.160038E-03 - ion-ion interaction : 0.123757E+01 0.309393E+00 - structure factors : 0.323570E-01 0.808924E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.448112E-01 0.112028E-01 - queue fft : 0.182437E+00 0.456093E-01 - queue fft (serial) : 0.100680E+00 0.251700E-01 - queue fft (message passing): 0.673473E-01 0.168368E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:26 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 84 -208.82646099 -1.8D-02 0.50599 0.14630 0.01102 0.06673 6465.6 - - - Taking step in negative mode 1 eval=-5.7D+00 grad= 5.4D-02 step=-9.5D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983219351815 48.00000000000001 1.6780648184777647E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.139 0.496 > - a2=< -0.072 10.995 0.082 > - a3=< -1.304 0.073 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.102 beta= 93.382 gamma= 91.539 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63228784 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088209413E+03 -0.23985E-04 0.32455E-02 - 20 -0.2088209821E+03 -0.35677E-06 0.10991E-05 - 30 -0.2088209828E+03 -0.65818E-08 0.14089E-07 - 40 -0.2088209828E+03 -0.69249E-09 0.28843E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088209828E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2345773016E+02 ( 0.48870E+00/electron) - hartree energy : 0.4616794246E+02 ( 0.96183E+00/electron) - exc-corr energy : -0.5272637139E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015674797E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488553146E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1454216351E+03 ( -0.30296E+01/electron) - V_nl (planewave) : -0.4128753770E+01 ( -0.86016E-01/electron) - V_Coul (planewave) : 0.9233588492E+02 ( 0.19237E+01/electron) - V_xc. (planewave) : -0.6818308055E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8424125453E+00 - - orbital energies: - 0.6190754E+00 ( 16.846eV) - 0.6103890E+00 ( 16.610eV) - 0.6067687E+00 ( 16.511eV) - 0.5839826E+00 ( 15.891eV) - 0.5693301E+00 ( 15.492eV) - 0.5610656E+00 ( 15.267eV) - 0.5301490E+00 ( 14.426eV) - 0.5199137E+00 ( 14.148eV) - 0.4949895E+00 ( 13.469eV) - 0.4920934E+00 ( 13.391eV) - 0.4812422E+00 ( 13.095eV) - 0.4700368E+00 ( 12.790eV) - 0.4665474E+00 ( 12.696eV) - 0.4534917E+00 ( 12.340eV) - 0.4501726E+00 ( 12.250eV) - 0.4294627E+00 ( 11.686eV) - 0.4244328E+00 ( 11.549eV) - 0.4179502E+00 ( 11.373eV) - 0.3903683E+00 ( 10.623eV) - 0.3656940E+00 ( 9.951eV) - 0.3604462E+00 ( 9.808eV) - 0.3395608E+00 ( 9.240eV) - 0.3289686E+00 ( 8.952eV) - 0.3261196E+00 ( 8.874eV) - 0.3068889E+00 ( 8.351eV) - 0.2970399E+00 ( 8.083eV) - 0.2941128E+00 ( 8.003eV) - 0.2931271E+00 ( 7.976eV) - 0.2666029E+00 ( 7.255eV) - 0.2395282E+00 ( 6.518eV) - 0.2159368E+00 ( 5.876eV) - 0.2053196E+00 ( 5.587eV) - 0.1793750E+00 ( 4.881eV) - 0.1758398E+00 ( 4.785eV) - 0.1665072E+00 ( 4.531eV) - 0.1210638E+00 ( 3.294eV) - -0.5611131E-01 ( -1.527eV) - -0.6928566E-01 ( -1.885eV) - -0.1168393E+00 ( -3.179eV) - -0.1377390E+00 ( -3.748eV) - -0.1435306E+00 ( -3.906eV) - -0.1700692E+00 ( -4.628eV) - -0.1743351E+00 ( -4.744eV) - -0.2270549E+00 ( -6.179eV) - -0.2460423E+00 ( -6.695eV) - -0.2717517E+00 ( -7.395eV) - -0.3053522E+00 ( -8.309eV) - -0.4066167E+00 ( -11.065eV) - - Total PSPW energy : -0.2088209828E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309668E+01 - main loop : 0.123451E+02 - epilogue : 0.363650E-01 - total : 0.154781E+02 - cputime/step: 0.148736E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104517E+00 0.125924E-02 - dot products : 0.227341E+01 0.273905E-01 - geodesic : 0.223789E+01 0.269625E-01 - ffm_dgemm : 0.445542E+00 0.536798E-02 - fmf_dgemm : 0.179350E+01 0.216084E-01 - m_diagonalize : 0.424006E-01 0.510851E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293628E+00 0.353769E-02 - local pseudopotentials : 0.627041E-03 0.755471E-05 - non-local pseudopotentials : 0.292874E+01 0.352860E-01 - hartree potentials : 0.115142E-01 0.138725E-03 - ion-ion interaction : 0.118002E+01 0.142170E-01 - structure factors : 0.926423E-01 0.111617E-02 - phase factors : 0.538826E-04 0.649188E-06 - masking and packing : 0.417727E+00 0.503286E-02 - queue fft : 0.387940E+01 0.467397E-01 - queue fft (serial) : 0.209659E+01 0.252601E-01 - queue fft (message passing): 0.147633E+01 0.177871E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:41 2011 <<< - Line search: - step= 1.00 grad=-5.5D-03 hess= 1.1D-02 energy= -208.820983 mode=bracket - new step= 0.25 predicted energy= -208.827142 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991238451774 48.00000000000000 8.7615482257774602E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.132 0.477 > - a2=< -0.068 10.996 0.075 > - a3=< -1.309 0.055 9.728 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.046 -0.005 0.640 > - lattice: a= 6.664 b= 10.996 c= 9.815 - alpha= 89.247 beta= 93.562 gamma= 91.464 - omega= 717.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63201158 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088276675E+03 -0.13918E-04 0.18340E-02 - 20 -0.2088276913E+03 -0.20589E-06 0.64079E-06 - 30 -0.2088276917E+03 -0.37508E-08 0.81227E-08 - 40 -0.2088276917E+03 -0.88498E-09 0.10664E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088276917E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2345043618E+02 ( 0.48855E+00/electron) - hartree energy : 0.4622178787E+02 ( 0.96295E+00/electron) - exc-corr energy : -0.5271954143E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015112936E+03 ( -0.95958E+01/ion) - - kinetic (planewave) : 0.1488332399E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1455214241E+03 ( -0.30317E+01/electron) - V_nl (planewave) : -0.4130460348E+01 ( -0.86051E-01/electron) - V_Coul (planewave) : 0.9244357574E+02 ( 0.19259E+01/electron) - V_xc. (planewave) : -0.6817449500E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8424381798E+00 - - orbital energies: - 0.6196400E+00 ( 16.861eV) - 0.6102024E+00 ( 16.605eV) - 0.6063426E+00 ( 16.500eV) - 0.5846548E+00 ( 15.909eV) - 0.5686163E+00 ( 15.473eV) - 0.5598842E+00 ( 15.235eV) - 0.5300993E+00 ( 14.425eV) - 0.5196141E+00 ( 14.140eV) - 0.4942966E+00 ( 13.451eV) - 0.4916152E+00 ( 13.378eV) - 0.4815237E+00 ( 13.103eV) - 0.4697355E+00 ( 12.782eV) - 0.4668900E+00 ( 12.705eV) - 0.4534050E+00 ( 12.338eV) - 0.4496176E+00 ( 12.235eV) - 0.4287113E+00 ( 11.666eV) - 0.4249244E+00 ( 11.563eV) - 0.4175775E+00 ( 11.363eV) - 0.3906270E+00 ( 10.630eV) - 0.3655691E+00 ( 9.948eV) - 0.3600426E+00 ( 9.797eV) - 0.3396900E+00 ( 9.244eV) - 0.3288026E+00 ( 8.947eV) - 0.3269314E+00 ( 8.896eV) - 0.3069019E+00 ( 8.351eV) - 0.2973310E+00 ( 8.091eV) - 0.2938922E+00 ( 7.997eV) - 0.2927815E+00 ( 7.967eV) - 0.2669046E+00 ( 7.263eV) - 0.2399750E+00 ( 6.530eV) - 0.2158827E+00 ( 5.875eV) - 0.2051183E+00 ( 5.582eV) - 0.1793523E+00 ( 4.880eV) - 0.1751229E+00 ( 4.765eV) - 0.1664279E+00 ( 4.529eV) - 0.1208847E+00 ( 3.289eV) - -0.5597505E-01 ( -1.523eV) - -0.7016329E-01 ( -1.909eV) - -0.1168741E+00 ( -3.180eV) - -0.1376002E+00 ( -3.744eV) - -0.1431341E+00 ( -3.895eV) - -0.1697407E+00 ( -4.619eV) - -0.1742725E+00 ( -4.742eV) - -0.2273454E+00 ( -6.186eV) - -0.2458958E+00 ( -6.691eV) - -0.2716316E+00 ( -7.392eV) - -0.3052558E+00 ( -8.306eV) - -0.4064815E+00 ( -11.061eV) - - Total PSPW energy : -0.2088276917E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307548E+01 - main loop : 0.118060E+02 - epilogue : 0.396922E-01 - total : 0.149212E+02 - cputime/step: 0.151359E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.973802E-01 0.124846E-02 - dot products : 0.216101E+01 0.277052E-01 - geodesic : 0.214071E+01 0.274449E-01 - ffm_dgemm : 0.419655E+00 0.538019E-02 - fmf_dgemm : 0.172273E+01 0.220863E-01 - m_diagonalize : 0.399971E-01 0.512783E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275743E+00 0.353516E-02 - local pseudopotentials : 0.571966E-03 0.733290E-05 - non-local pseudopotentials : 0.285186E+01 0.365623E-01 - hartree potentials : 0.112135E-01 0.143763E-03 - ion-ion interaction : 0.118021E+01 0.151309E-01 - structure factors : 0.908058E-01 0.116418E-02 - phase factors : 0.579357E-04 0.742766E-06 - masking and packing : 0.389754E+00 0.499685E-02 - queue fft : 0.362256E+01 0.464431E-01 - queue fft (serial) : 0.196752E+01 0.252246E-01 - queue fft (message passing): 0.137224E+01 0.175928E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:38:56 2011 <<< - - -------- - Step 85 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14479052 5.07810014 3.31235932 - 2 Si 14.0000 4.12373769 5.84014433 6.96704393 - 3 Si 14.0000 1.24518326 9.71883942 4.36333012 - 4 Si 14.0000 4.02334495 1.19940505 5.91607313 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88398869 7.77588944 8.88716834 - 7 Mg 12.0000 4.38453952 3.14235503 1.39223492 - 8 O 8.0000 0.69629982 8.26131474 1.82219187 - 9 O 8.0000 4.57222840 2.65692973 8.45721139 - 10 O 8.0000 3.53394077 6.86271345 3.97114078 - 11 O 8.0000 1.73458745 4.05553102 6.30826248 - 12 O 8.0000 1.53986225 4.51387084 0.43515164 - 13 O 8.0000 3.72866597 6.40437363 9.84425162 - 14 O 8.0000 1.82123306 1.41706418 2.62660278 - 15 O 8.0000 3.44729516 9.50118029 7.65280048 - 16 O 8.0000 4.79732210 10.47615094 3.59555107 - 17 O 8.0000 0.47120612 0.44209352 6.68385218 - 18 O 8.0000 0.03371660 7.32094073 5.76906224 - 19 O 8.0000 5.23481162 3.59730374 4.51034102 - 20 H 1.0000 5.05593313 7.40019578 2.67244207 - 21 H 1.0000 0.21259509 3.51804869 7.60696119 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.132 0.477 > - a2=< -0.068 10.996 0.075 > - a3=< -1.309 0.055 9.728 > - a= 6.664 b= 10.996 c= 9.815 - alpha= 89.247 beta= 93.562 gamma= 91.464 - omega= 717.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.046 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:38:56 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.132 0.477 > - a2=< -0.068 10.996 0.075 > - a3=< -1.309 0.055 9.728 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.046 -0.005 0.640 > - lattice: a= 6.664 b= 10.996 c= 9.815 - alpha= 89.247 beta= 93.562 gamma= 91.464 - omega= 717.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63201158 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:38:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088276917E+03 -0.35546E-09 0.39164E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:38:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088276917E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2345043558E+02 ( 0.48855E+00/electron) - hartree energy : 0.4622178722E+02 ( 0.96295E+00/electron) - exc-corr energy : -0.5271954129E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015112936E+03 ( -0.95958E+01/ion) - - kinetic (planewave) : 0.1488332393E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1455214232E+03 ( -0.30317E+01/electron) - V_nl (planewave) : -0.4130460111E+01 ( -0.86051E-01/electron) - V_Coul (planewave) : 0.9244357444E+02 ( 0.19259E+01/electron) - V_xc. (planewave) : -0.6817449481E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8424381833E+00 - - orbital energies: - 0.6196399E+00 ( 16.861eV) - 0.6102024E+00 ( 16.605eV) - 0.6063426E+00 ( 16.500eV) - 0.5846548E+00 ( 15.909eV) - 0.5686163E+00 ( 15.473eV) - 0.5598842E+00 ( 15.235eV) - 0.5300993E+00 ( 14.425eV) - 0.5196141E+00 ( 14.140eV) - 0.4942966E+00 ( 13.451eV) - 0.4916152E+00 ( 13.378eV) - 0.4815237E+00 ( 13.103eV) - 0.4697355E+00 ( 12.782eV) - 0.4668899E+00 ( 12.705eV) - 0.4534050E+00 ( 12.338eV) - 0.4496176E+00 ( 12.235eV) - 0.4287113E+00 ( 11.666eV) - 0.4249244E+00 ( 11.563eV) - 0.4175775E+00 ( 11.363eV) - 0.3906270E+00 ( 10.630eV) - 0.3655691E+00 ( 9.948eV) - 0.3600426E+00 ( 9.797eV) - 0.3396900E+00 ( 9.244eV) - 0.3288026E+00 ( 8.947eV) - 0.3269313E+00 ( 8.896eV) - 0.3069019E+00 ( 8.351eV) - 0.2973310E+00 ( 8.091eV) - 0.2938922E+00 ( 7.997eV) - 0.2927815E+00 ( 7.967eV) - 0.2669046E+00 ( 7.263eV) - 0.2399750E+00 ( 6.530eV) - 0.2158827E+00 ( 5.875eV) - 0.2051183E+00 ( 5.582eV) - 0.1793523E+00 ( 4.880eV) - 0.1751229E+00 ( 4.765eV) - 0.1664279E+00 ( 4.529eV) - 0.1208847E+00 ( 3.289eV) - -0.5597508E-01 ( -1.523eV) - -0.7016330E-01 ( -1.909eV) - -0.1168742E+00 ( -3.180eV) - -0.1376002E+00 ( -3.744eV) - -0.1431341E+00 ( -3.895eV) - -0.1697407E+00 ( -4.619eV) - -0.1742725E+00 ( -4.742eV) - -0.2273454E+00 ( -6.186eV) - -0.2458958E+00 ( -6.691eV) - -0.2716316E+00 ( -7.392eV) - -0.3052558E+00 ( -8.306eV) - -0.4064815E+00 ( -11.061eV) - - Total PSPW energy : -0.2088276917E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00581 -0.01112 -0.00270 ) - 2 Si ( -0.00581 0.01112 0.00270 ) - 3 Si ( -0.00674 0.00735 -0.01391 ) - 4 Si ( 0.00674 -0.00735 0.01391 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00698 -0.00146 -0.01060 ) - 7 Mg ( 0.00698 0.00146 0.01060 ) - 8 O ( -0.02216 0.00508 0.01362 ) - 9 O ( 0.02216 -0.00508 -0.01362 ) - 10 O ( 0.00540 0.00587 0.01157 ) - 11 O ( -0.00540 -0.00587 -0.01157 ) - 12 O ( 0.00372 -0.01455 0.05057 ) - 13 O ( -0.00372 0.01455 -0.05057 ) - 14 O ( -0.00662 -0.02499 -0.00497 ) - 15 O ( 0.00662 0.02499 0.00497 ) - 16 O ( -0.00304 0.01735 0.02292 ) - 17 O ( 0.00304 -0.01735 -0.02292 ) - 18 O ( 0.00167 0.01478 0.04101 ) - 19 O ( -0.00167 -0.01478 -0.04101 ) - 20 H ( -0.00906 0.00262 -0.00572 ) - 21 H ( 0.00906 -0.00262 0.00572 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.125350E+00 - |F|/nion = 0.596903E-02 - max|Fatom|= 0.527499E-01 ( 2.713eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00003 0.03750 -0.02302 ) - ( 0.05416 0.00098 -0.03910 ) - ( -0.02290 -0.03278 0.05434 ) - =================================================== - |S| = 0.10465E+00 - pressure = 0.185E-01 au - = 0.543E+01 Mbar - = 0.543E+03 GPa - = 0.536E+07 atm - - - dE/da = -0.00268 - dE/db = 0.00052 - dE/dc = 0.05670 - dE/dalpha = 0.38997 - dE/dbeta = 0.15484 - dE/dgamma = -0.36132 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224030E+00 - main loop : 0.554599E+01 - epilogue : 0.394671E-01 - total : 0.580949E+01 - cputime/step: 0.138650E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.352063E-01 0.880158E-02 - dot products : 0.314979E+00 0.787446E-01 - geodesic : 0.460007E-01 0.115002E-01 - ffm_dgemm : 0.141990E-01 0.354975E-02 - fmf_dgemm : 0.430834E-01 0.107709E-01 - m_diagonalize : 0.242805E-02 0.607014E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141931E-01 0.354826E-02 - local pseudopotentials : 0.512576E-02 0.128144E-02 - non-local pseudopotentials : 0.528791E+00 0.132198E+00 - hartree potentials : 0.593185E-03 0.148296E-03 - ion-ion interaction : 0.123865E+01 0.309662E+00 - structure factors : 0.327423E-01 0.818557E-02 - phase factors : 0.641346E-04 0.160336E-04 - masking and packing : 0.508256E-01 0.127064E-01 - queue fft : 0.191852E+00 0.479630E-01 - queue fft (serial) : 0.101690E+00 0.254226E-01 - queue fft (message passing): 0.756986E-01 0.189247E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:02 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 85 -208.82769172 -1.2D-03 0.48622 0.14447 0.00116 0.00626 6501.9 - ok - - Forcing step in negative mode 1 eval=-6.1D+00 grad= 4.9D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983012661305 48.00000000000000 1.6987338695173548E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.143 0.505 > - a2=< -0.074 10.995 0.086 > - a3=< -1.303 0.085 9.718 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.003 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.805 - alpha= 89.011 beta= 93.298 gamma= 91.578 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63239228 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088217692E+03 -0.67466E-04 0.10628E-01 - 20 -0.2088218861E+03 -0.10315E-05 0.32923E-05 - 30 -0.2088218881E+03 -0.16956E-07 0.42374E-07 - 40 -0.2088218881E+03 -0.79025E-09 0.79419E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088218881E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2344815309E+02 ( 0.48850E+00/electron) - hartree energy : 0.4613689365E+02 ( 0.96119E+00/electron) - exc-corr energy : -0.5273100753E+02 ( -0.10986E+01/electron) - ion-ion energy : -0.2015910664E+03 ( -0.95996E+01/ion) - - kinetic (planewave) : 0.1488770185E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1453822512E+03 ( -0.30288E+01/electron) - V_nl (planewave) : -0.4131475155E+01 ( -0.86072E-01/electron) - V_Coul (planewave) : 0.9227378729E+02 ( 0.19224E+01/electron) - V_xc. (planewave) : -0.6818892638E+02 ( -0.14206E+01/electron) - Virial Coefficient : -0.8424998477E+00 - - orbital energies: - 0.6183677E+00 ( 16.827eV) - 0.6105416E+00 ( 16.614eV) - 0.6072944E+00 ( 16.525eV) - 0.5830968E+00 ( 15.867eV) - 0.5698280E+00 ( 15.506eV) - 0.5612331E+00 ( 15.272eV) - 0.5303464E+00 ( 14.432eV) - 0.5197627E+00 ( 14.144eV) - 0.4952562E+00 ( 13.477eV) - 0.4921478E+00 ( 13.392eV) - 0.4810933E+00 ( 13.091eV) - 0.4696153E+00 ( 12.779eV) - 0.4662282E+00 ( 12.687eV) - 0.4538399E+00 ( 12.350eV) - 0.4503465E+00 ( 12.255eV) - 0.4298418E+00 ( 11.697eV) - 0.4238466E+00 ( 11.534eV) - 0.4177267E+00 ( 11.367eV) - 0.3897134E+00 ( 10.605eV) - 0.3659040E+00 ( 9.957eV) - 0.3606118E+00 ( 9.813eV) - 0.3391812E+00 ( 9.230eV) - 0.3286762E+00 ( 8.944eV) - 0.3256062E+00 ( 8.860eV) - 0.3067739E+00 ( 8.348eV) - 0.2964032E+00 ( 8.066eV) - 0.2946670E+00 ( 8.018eV) - 0.2930714E+00 ( 7.975eV) - 0.2662557E+00 ( 7.245eV) - 0.2390792E+00 ( 6.506eV) - 0.2160589E+00 ( 5.879eV) - 0.2049647E+00 ( 5.577eV) - 0.1789500E+00 ( 4.870eV) - 0.1765513E+00 ( 4.804eV) - 0.1666388E+00 ( 4.535eV) - 0.1211655E+00 ( 3.297eV) - -0.5619703E-01 ( -1.529eV) - -0.6878962E-01 ( -1.872eV) - -0.1168700E+00 ( -3.180eV) - -0.1385624E+00 ( -3.771eV) - -0.1440785E+00 ( -3.921eV) - -0.1703925E+00 ( -4.637eV) - -0.1743394E+00 ( -4.744eV) - -0.2271722E+00 ( -6.182eV) - -0.2458734E+00 ( -6.691eV) - -0.2720784E+00 ( -7.404eV) - -0.3056347E+00 ( -8.317eV) - -0.4066208E+00 ( -11.065eV) - - Total PSPW energy : -0.2088218881E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308671E+01 - main loop : 0.128097E+02 - epilogue : 0.363400E-01 - total : 0.159327E+02 - cputime/step: 0.147238E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.109210E+00 0.125529E-02 - dot products : 0.243244E+01 0.279591E-01 - geodesic : 0.237696E+01 0.273214E-01 - ffm_dgemm : 0.471455E+00 0.541902E-02 - fmf_dgemm : 0.184742E+01 0.212347E-01 - m_diagonalize : 0.446985E-01 0.513776E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307569E+00 0.353527E-02 - local pseudopotentials : 0.604153E-03 0.694428E-05 - non-local pseudopotentials : 0.304259E+01 0.349723E-01 - hartree potentials : 0.119457E-01 0.137307E-03 - ion-ion interaction : 0.118010E+01 0.135644E-01 - structure factors : 0.942616E-01 0.108347E-02 - phase factors : 0.522137E-04 0.600157E-06 - masking and packing : 0.439641E+00 0.505335E-02 - queue fft : 0.402348E+01 0.462469E-01 - queue fft (serial) : 0.219195E+01 0.251948E-01 - queue fft (message passing): 0.150961E+01 0.173518E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:18 2011 <<< - Line search: - step= 1.00 grad=-7.7D-03 hess= 1.3D-02 energy= -208.821888 mode=bracket - new step= 0.28 predicted energy= -208.828782 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991158417288 47.99999999999999 8.8415827121934853E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.135 0.485 > - a2=< -0.070 10.996 0.078 > - a3=< -1.307 0.063 9.725 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.813 - alpha= 89.180 beta= 93.487 gamma= 91.497 - omega= 717.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63211754 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088297105E+03 -0.36075E-04 0.54461E-02 - 20 -0.2088297731E+03 -0.55744E-06 0.17912E-05 - 30 -0.2088297742E+03 -0.91409E-08 0.23192E-07 - 40 -0.2088297742E+03 -0.92338E-09 0.33378E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088297742E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2344898210E+02 ( 0.48852E+00/electron) - hartree energy : 0.4620059794E+02 ( 0.96251E+00/electron) - exc-corr energy : -0.5272350420E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015341903E+03 ( -0.95969E+01/ion) - - kinetic (planewave) : 0.1488542001E+03 ( 0.31011E+01/electron) - V_local (planewave) : -0.1454911963E+03 ( -0.30311E+01/electron) - V_nl (planewave) : -0.4135681365E+01 ( -0.86160E-01/electron) - V_Coul (planewave) : 0.9240119589E+02 ( 0.19250E+01/electron) - V_xc. (planewave) : -0.6817953619E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424701347E+00 - - orbital energies: - 0.6192914E+00 ( 16.852eV) - 0.6103199E+00 ( 16.608eV) - 0.6066120E+00 ( 16.507eV) - 0.5842106E+00 ( 15.897eV) - 0.5689525E+00 ( 15.482eV) - 0.5600647E+00 ( 15.240eV) - 0.5300714E+00 ( 14.424eV) - 0.5196378E+00 ( 14.140eV) - 0.4945371E+00 ( 13.457eV) - 0.4917363E+00 ( 13.381eV) - 0.4814148E+00 ( 13.100eV) - 0.4696289E+00 ( 12.779eV) - 0.4667193E+00 ( 12.700eV) - 0.4535256E+00 ( 12.341eV) - 0.4498145E+00 ( 12.240eV) - 0.4290234E+00 ( 11.674eV) - 0.4246479E+00 ( 11.555eV) - 0.4175738E+00 ( 11.363eV) - 0.3903826E+00 ( 10.623eV) - 0.3656867E+00 ( 9.951eV) - 0.3602073E+00 ( 9.802eV) - 0.3395107E+00 ( 9.239eV) - 0.3287307E+00 ( 8.945eV) - 0.3265903E+00 ( 8.887eV) - 0.3068828E+00 ( 8.351eV) - 0.2970752E+00 ( 8.084eV) - 0.2940347E+00 ( 8.001eV) - 0.2928741E+00 ( 7.970eV) - 0.2667107E+00 ( 7.258eV) - 0.2397402E+00 ( 6.524eV) - 0.2159273E+00 ( 5.876eV) - 0.2050258E+00 ( 5.579eV) - 0.1791803E+00 ( 4.876eV) - 0.1754955E+00 ( 4.776eV) - 0.1664471E+00 ( 4.529eV) - 0.1208986E+00 ( 3.290eV) - -0.5603014E-01 ( -1.525eV) - -0.6973131E-01 ( -1.898eV) - -0.1168366E+00 ( -3.179eV) - -0.1378694E+00 ( -3.752eV) - -0.1434019E+00 ( -3.902eV) - -0.1698984E+00 ( -4.623eV) - -0.1742502E+00 ( -4.742eV) - -0.2272908E+00 ( -6.185eV) - -0.2458462E+00 ( -6.690eV) - -0.2717071E+00 ( -7.394eV) - -0.3053404E+00 ( -8.309eV) - -0.4064888E+00 ( -11.061eV) - - Total PSPW energy : -0.2088297742E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307822E+01 - main loop : 0.124293E+02 - epilogue : 0.368042E-01 - total : 0.155443E+02 - cputime/step: 0.149751E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104331E+00 0.125700E-02 - dot products : 0.227445E+01 0.274030E-01 - geodesic : 0.228432E+01 0.275219E-01 - ffm_dgemm : 0.447820E+00 0.539542E-02 - fmf_dgemm : 0.183882E+01 0.221545E-01 - m_diagonalize : 0.418515E-01 0.504235E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293664E+00 0.353811E-02 - local pseudopotentials : 0.541925E-03 0.652922E-05 - non-local pseudopotentials : 0.297290E+01 0.358181E-01 - hartree potentials : 0.118792E-01 0.143123E-03 - ion-ion interaction : 0.117955E+01 0.142115E-01 - structure factors : 0.928042E-01 0.111812E-02 - phase factors : 0.598431E-04 0.721001E-06 - masking and packing : 0.415383E+00 0.500461E-02 - queue fft : 0.386863E+01 0.466100E-01 - queue fft (serial) : 0.209611E+01 0.252544E-01 - queue fft (message passing): 0.147051E+01 0.177170E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:33 2011 <<< - - -------- - Step 86 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14344229 5.08375759 3.31237564 - 2 Si 14.0000 4.12527458 5.83980349 6.97544893 - 3 Si 14.0000 1.24179177 9.72360124 4.36436149 - 4 Si 14.0000 4.02692510 1.19995984 5.92346308 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88159864 7.77850280 8.88767182 - 7 Mg 12.0000 4.38711823 3.14505828 1.40015274 - 8 O 8.0000 0.69055745 8.26037402 1.82611718 - 9 O 8.0000 4.57815943 2.66318706 8.46170738 - 10 O 8.0000 3.53337870 6.86309563 3.98247636 - 11 O 8.0000 1.73533817 4.06046545 6.30534820 - 12 O 8.0000 1.54053468 4.50896208 0.43811639 - 13 O 8.0000 3.72818219 6.41459900 9.84970818 - 14 O 8.0000 1.82419353 1.41507609 2.62699088 - 15 O 8.0000 3.44452334 9.50848499 7.66083368 - 16 O 8.0000 4.79700810 10.47663928 3.60264014 - 17 O 8.0000 0.47170878 0.44692180 6.68518443 - 18 O 8.0000 0.03517424 7.32519474 5.77541641 - 19 O 8.0000 5.23354263 3.59836634 4.51240816 - 20 H 1.0000 5.05084311 7.40569509 2.68412329 - 21 H 1.0000 0.21787377 3.51786599 7.60370128 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.135 0.485 > - a2=< -0.070 10.996 0.078 > - a3=< -1.307 0.063 9.725 > - a= 6.665 b= 10.996 c= 9.813 - alpha= 89.180 beta= 93.487 gamma= 91.497 - omega= 717.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:33 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.135 0.485 > - a2=< -0.070 10.996 0.078 > - a3=< -1.307 0.063 9.725 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.813 - alpha= 89.180 beta= 93.487 gamma= 91.497 - omega= 717.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63211754 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088297742E+03 -0.37589E-09 0.38870E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088297742E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2344898179E+02 ( 0.48852E+00/electron) - hartree energy : 0.4620059761E+02 ( 0.96251E+00/electron) - exc-corr energy : -0.5272350410E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015341903E+03 ( -0.95969E+01/ion) - - kinetic (planewave) : 0.1488541995E+03 ( 0.31011E+01/electron) - V_local (planewave) : -0.1454911955E+03 ( -0.30311E+01/electron) - V_nl (planewave) : -0.4135681361E+01 ( -0.86160E-01/electron) - V_Coul (planewave) : 0.9240119522E+02 ( 0.19250E+01/electron) - V_xc. (planewave) : -0.6817953606E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424701360E+00 - - orbital energies: - 0.6192913E+00 ( 16.852eV) - 0.6103199E+00 ( 16.608eV) - 0.6066120E+00 ( 16.507eV) - 0.5842106E+00 ( 15.897eV) - 0.5689525E+00 ( 15.482eV) - 0.5600647E+00 ( 15.240eV) - 0.5300714E+00 ( 14.424eV) - 0.5196378E+00 ( 14.140eV) - 0.4945371E+00 ( 13.457eV) - 0.4917363E+00 ( 13.381eV) - 0.4814148E+00 ( 13.100eV) - 0.4696289E+00 ( 12.779eV) - 0.4667192E+00 ( 12.700eV) - 0.4535256E+00 ( 12.341eV) - 0.4498145E+00 ( 12.240eV) - 0.4290234E+00 ( 11.674eV) - 0.4246479E+00 ( 11.555eV) - 0.4175738E+00 ( 11.363eV) - 0.3903826E+00 ( 10.623eV) - 0.3656867E+00 ( 9.951eV) - 0.3602073E+00 ( 9.802eV) - 0.3395107E+00 ( 9.239eV) - 0.3287307E+00 ( 8.945eV) - 0.3265903E+00 ( 8.887eV) - 0.3068828E+00 ( 8.351eV) - 0.2970752E+00 ( 8.084eV) - 0.2940347E+00 ( 8.001eV) - 0.2928741E+00 ( 7.970eV) - 0.2667107E+00 ( 7.258eV) - 0.2397402E+00 ( 6.524eV) - 0.2159273E+00 ( 5.876eV) - 0.2050258E+00 ( 5.579eV) - 0.1791803E+00 ( 4.876eV) - 0.1754955E+00 ( 4.776eV) - 0.1664471E+00 ( 4.529eV) - 0.1208986E+00 ( 3.290eV) - -0.5603015E-01 ( -1.525eV) - -0.6973132E-01 ( -1.898eV) - -0.1168366E+00 ( -3.179eV) - -0.1378694E+00 ( -3.752eV) - -0.1434019E+00 ( -3.902eV) - -0.1698985E+00 ( -4.623eV) - -0.1742503E+00 ( -4.742eV) - -0.2272908E+00 ( -6.185eV) - -0.2458462E+00 ( -6.690eV) - -0.2717071E+00 ( -7.394eV) - -0.3053404E+00 ( -8.309eV) - -0.4064888E+00 ( -11.061eV) - - Total PSPW energy : -0.2088297742E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00610 -0.01061 -0.00232 ) - 2 Si ( -0.00610 0.01061 0.00232 ) - 3 Si ( -0.00654 0.00703 -0.01250 ) - 4 Si ( 0.00654 -0.00703 0.01250 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00689 -0.00062 -0.00882 ) - 7 Mg ( 0.00689 0.00062 0.00882 ) - 8 O ( -0.02076 0.00504 0.01167 ) - 9 O ( 0.02076 -0.00504 -0.01167 ) - 10 O ( 0.00561 0.00699 0.00921 ) - 11 O ( -0.00561 -0.00699 -0.00921 ) - 12 O ( 0.00332 -0.01187 0.05039 ) - 13 O ( -0.00332 0.01187 -0.05039 ) - 14 O ( -0.00784 -0.02427 -0.00428 ) - 15 O ( 0.00784 0.02427 0.00428 ) - 16 O ( -0.00349 0.01767 0.02520 ) - 17 O ( 0.00349 -0.01767 -0.02520 ) - 18 O ( 0.00002 0.01442 0.03758 ) - 19 O ( -0.00002 -0.01442 -0.03758 ) - 20 H ( -0.00916 0.00225 -0.00550 ) - 21 H ( 0.00916 -0.00225 0.00550 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.121208E+00 - |F|/nion = 0.577181E-02 - max|Fatom|= 0.518781E-01 ( 2.668eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00016 0.03657 -0.02144 ) - ( 0.05294 0.00041 -0.03744 ) - ( -0.02080 -0.03133 0.05319 ) - =================================================== - |S| = 0.10122E+00 - pressure = 0.179E-01 au - = 0.527E+01 Mbar - = 0.527E+03 GPa - = 0.520E+07 atm - - - dE/da = -0.00243 - dE/db = -0.00005 - dE/dc = 0.05533 - dE/dalpha = 0.37370 - dE/dbeta = 0.14101 - dE/dgamma = -0.35335 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221992E+00 - main loop : 0.555843E+01 - epilogue : 0.393059E-01 - total : 0.581973E+01 - cputime/step: 0.138961E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346744E-01 0.866860E-02 - dot products : 0.323185E+00 0.807964E-01 - geodesic : 0.445757E-01 0.111439E-01 - ffm_dgemm : 0.141568E-01 0.353920E-02 - fmf_dgemm : 0.416472E-01 0.104118E-01 - m_diagonalize : 0.240684E-02 0.601709E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141511E-01 0.353777E-02 - local pseudopotentials : 0.524092E-02 0.131023E-02 - non-local pseudopotentials : 0.544149E+00 0.136037E+00 - hartree potentials : 0.599384E-03 0.149846E-03 - ion-ion interaction : 0.123760E+01 0.309399E+00 - structure factors : 0.319822E-01 0.799555E-02 - phase factors : 0.603199E-04 0.150800E-04 - masking and packing : 0.461199E-01 0.115300E-01 - queue fft : 0.181738E+00 0.454345E-01 - queue fft (serial) : 0.100195E+00 0.250489E-01 - queue fft (message passing): 0.671196E-01 0.167799E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:39 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 86 -208.82977418 -2.1D-03 0.48498 0.13978 0.00156 0.00850 6539.2 - - - Forcing step in negative mode 1 eval=-6.5D+00 grad= 4.9D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974565303362 48.00000000000001 2.5434696637915977E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.146 0.511 > - a2=< -0.075 10.995 0.088 > - a3=< -1.302 0.096 9.716 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.803 - alpha= 88.932 beta= 93.246 gamma= 91.612 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63247659 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088275617E+03 -0.70200E-04 0.10885E-01 - 20 -0.2088276825E+03 -0.10571E-05 0.34145E-05 - 30 -0.2088276846E+03 -0.16874E-07 0.45520E-07 - 40 -0.2088276846E+03 -0.77938E-09 0.75575E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:39:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088276846E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2344043796E+02 ( 0.48834E+00/electron) - hartree energy : 0.4609936271E+02 ( 0.96040E+00/electron) - exc-corr energy : -0.5273608414E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2016281120E+03 ( -0.96013E+01/ion) - - kinetic (planewave) : 0.1489068795E+03 ( 0.31022E+01/electron) - V_local (planewave) : -0.1453321706E+03 ( -0.30278E+01/electron) - V_nl (planewave) : -0.4137560121E+01 ( -0.86199E-01/electron) - V_Coul (planewave) : 0.9219872543E+02 ( 0.19208E+01/electron) - V_xc. (planewave) : -0.6819543624E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8425832437E+00 - - orbital energies: - 0.6171249E+00 ( 16.793eV) - 0.6106692E+00 ( 16.617eV) - 0.6080394E+00 ( 16.546eV) - 0.5818138E+00 ( 15.832eV) - 0.5698884E+00 ( 15.508eV) - 0.5615959E+00 ( 15.282eV) - 0.5301035E+00 ( 14.425eV) - 0.5197745E+00 ( 14.144eV) - 0.4952683E+00 ( 13.477eV) - 0.4923087E+00 ( 13.397eV) - 0.4810357E+00 ( 13.090eV) - 0.4693625E+00 ( 12.772eV) - 0.4658533E+00 ( 12.677eV) - 0.4539552E+00 ( 12.353eV) - 0.4504167E+00 ( 12.257eV) - 0.4308693E+00 ( 11.725eV) - 0.4233895E+00 ( 11.521eV) - 0.4175661E+00 ( 11.363eV) - 0.3896345E+00 ( 10.603eV) - 0.3660330E+00 ( 9.960eV) - 0.3604338E+00 ( 9.808eV) - 0.3392031E+00 ( 9.230eV) - 0.3288456E+00 ( 8.948eV) - 0.3250531E+00 ( 8.845eV) - 0.3065884E+00 ( 8.343eV) - 0.2959976E+00 ( 8.055eV) - 0.2948929E+00 ( 8.025eV) - 0.2927176E+00 ( 7.965eV) - 0.2661651E+00 ( 7.243eV) - 0.2386216E+00 ( 6.493eV) - 0.2161134E+00 ( 5.881eV) - 0.2049533E+00 ( 5.577eV) - 0.1786399E+00 ( 4.861eV) - 0.1771123E+00 ( 4.820eV) - 0.1664087E+00 ( 4.528eV) - 0.1212875E+00 ( 3.300eV) - -0.5628152E-01 ( -1.532eV) - -0.6860150E-01 ( -1.867eV) - -0.1168722E+00 ( -3.180eV) - -0.1386621E+00 ( -3.773eV) - -0.1442111E+00 ( -3.924eV) - -0.1707375E+00 ( -4.646eV) - -0.1746970E+00 ( -4.754eV) - -0.2267566E+00 ( -6.170eV) - -0.2460441E+00 ( -6.695eV) - -0.2724270E+00 ( -7.413eV) - -0.3055961E+00 ( -8.316eV) - -0.4066308E+00 ( -11.065eV) - - Total PSPW energy : -0.2088276846E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308709E+01 - main loop : 0.128032E+02 - epilogue : 0.358100E-01 - total : 0.159261E+02 - cputime/step: 0.148875E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.108272E+00 0.125897E-02 - dot products : 0.239121E+01 0.278048E-01 - geodesic : 0.243597E+01 0.283253E-01 - ffm_dgemm : 0.471009E+00 0.547685E-02 - fmf_dgemm : 0.189145E+01 0.219936E-01 - m_diagonalize : 0.443516E-01 0.515716E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304270E+00 0.353802E-02 - local pseudopotentials : 0.581980E-03 0.676721E-05 - non-local pseudopotentials : 0.300773E+01 0.349737E-01 - hartree potentials : 0.119827E-01 0.139333E-03 - ion-ion interaction : 0.117981E+01 0.137187E-01 - structure factors : 0.939412E-01 0.109234E-02 - phase factors : 0.641346E-04 0.745751E-06 - masking and packing : 0.434212E+00 0.504898E-02 - queue fft : 0.400889E+01 0.466150E-01 - queue fft (serial) : 0.217043E+01 0.252375E-01 - queue fft (message passing): 0.152026E+01 0.176774E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:39:55 2011 <<< - Line search: - step= 1.00 grad=-7.8D-03 hess= 9.9D-03 energy= -208.827685 mode=bracket - new step= 0.39 predicted energy= -208.831309 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:39:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994617449412 47.99999999999999 5.3825505879956381E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.495 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.076 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.082 beta= 93.392 gamma= 91.542 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63225644 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:39:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088220440E+03 -0.26488E-04 0.40075E-02 - 20 -0.2088220896E+03 -0.40185E-06 0.13184E-05 - 30 -0.2088220904E+03 -0.66965E-08 0.17757E-07 - 40 -0.2088220904E+03 -0.97515E-09 0.21170E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088220904E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2344693998E+02 ( 0.48848E+00/electron) - hartree energy : 0.4615434424E+02 ( 0.96155E+00/electron) - exc-corr energy : -0.5272714869E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015715937E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1488604084E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1454079539E+03 ( -0.30293E+01/electron) - V_nl (planewave) : -0.4130146693E+01 ( -0.86045E-01/electron) - V_Coul (planewave) : 0.9230868848E+02 ( 0.19231E+01/electron) - V_xc. (planewave) : -0.6818405628E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8424904228E+00 - - orbital energies: - 0.6186751E+00 ( 16.835eV) - 0.6103494E+00 ( 16.609eV) - 0.6070719E+00 ( 16.519eV) - 0.5833810E+00 ( 15.875eV) - 0.5695256E+00 ( 15.498eV) - 0.5610296E+00 ( 15.267eV) - 0.5301046E+00 ( 14.425eV) - 0.5196315E+00 ( 14.140eV) - 0.4949266E+00 ( 13.468eV) - 0.4919654E+00 ( 13.387eV) - 0.4811878E+00 ( 13.094eV) - 0.4696648E+00 ( 12.780eV) - 0.4663533E+00 ( 12.690eV) - 0.4536971E+00 ( 12.346eV) - 0.4500017E+00 ( 12.245eV) - 0.4296761E+00 ( 11.692eV) - 0.4240585E+00 ( 11.539eV) - 0.4178206E+00 ( 11.370eV) - 0.3900818E+00 ( 10.615eV) - 0.3657548E+00 ( 9.953eV) - 0.3603365E+00 ( 9.805eV) - 0.3393961E+00 ( 9.236eV) - 0.3288188E+00 ( 8.948eV) - 0.3258428E+00 ( 8.867eV) - 0.3066949E+00 ( 8.346eV) - 0.2966731E+00 ( 8.073eV) - 0.2943768E+00 ( 8.010eV) - 0.2928859E+00 ( 7.970eV) - 0.2665099E+00 ( 7.252eV) - 0.2392939E+00 ( 6.512eV) - 0.2160491E+00 ( 5.879eV) - 0.2050483E+00 ( 5.580eV) - 0.1789988E+00 ( 4.871eV) - 0.1761667E+00 ( 4.794eV) - 0.1665630E+00 ( 4.532eV) - 0.1211709E+00 ( 3.297eV) - -0.5614502E-01 ( -1.528eV) - -0.6931007E-01 ( -1.886eV) - -0.1169109E+00 ( -3.181eV) - -0.1381824E+00 ( -3.760eV) - -0.1437280E+00 ( -3.911eV) - -0.1702889E+00 ( -4.634eV) - -0.1745054E+00 ( -4.749eV) - -0.2270902E+00 ( -6.179eV) - -0.2460087E+00 ( -6.694eV) - -0.2720664E+00 ( -7.403eV) - -0.3054671E+00 ( -8.312eV) - -0.4066098E+00 ( -11.065eV) - - Total PSPW energy : -0.2088220904E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308112E+01 - main loop : 0.119949E+02 - epilogue : 0.356789E-01 - total : 0.151117E+02 - cputime/step: 0.148085E+00 ( 81 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.102217E+00 0.126193E-02 - dot products : 0.217341E+01 0.268323E-01 - geodesic : 0.210732E+01 0.260163E-01 - ffm_dgemm : 0.435089E+00 0.537146E-02 - fmf_dgemm : 0.175160E+01 0.216247E-01 - m_diagonalize : 0.407836E-01 0.503502E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286532E+00 0.353743E-02 - local pseudopotentials : 0.566006E-03 0.698772E-05 - non-local pseudopotentials : 0.286021E+01 0.353112E-01 - hartree potentials : 0.111692E-01 0.137891E-03 - ion-ion interaction : 0.117972E+01 0.145645E-01 - structure factors : 0.919924E-01 0.113571E-02 - phase factors : 0.598431E-04 0.738803E-06 - masking and packing : 0.408092E+00 0.503817E-02 - queue fft : 0.378830E+01 0.467691E-01 - queue fft (serial) : 0.204558E+01 0.252540E-01 - queue fft (message passing): 0.144271E+01 0.178113E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991238796324 47.99999999999999 8.7612036764994627E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.136 0.488 > - a2=< -0.070 10.996 0.079 > - a3=< -1.307 0.067 9.724 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.812 - alpha= 89.156 beta= 93.463 gamma= 91.508 - omega= 717.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63215194 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088305169E+03 -0.69346E-05 0.96931E-03 - 20 -0.2088305291E+03 -0.10772E-06 0.35860E-06 - 30 -0.2088305293E+03 -0.16448E-08 0.47879E-08 - 40 -0.2088305293E+03 -0.76187E-09 0.16471E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088305293E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2344802465E+02 ( 0.48850E+00/electron) - hartree energy : 0.4619138626E+02 ( 0.96232E+00/electron) - exc-corr energy : -0.5272492414E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015435876E+03 ( -0.95973E+01/ion) - - kinetic (planewave) : 0.1488617402E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1454777068E+03 ( -0.30308E+01/electron) - V_nl (planewave) : -0.4137437259E+01 ( -0.86197E-01/electron) - V_Coul (planewave) : 0.9238277252E+02 ( 0.19246E+01/electron) - V_xc. (planewave) : -0.6818134403E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424845456E+00 - - orbital energies: - 0.6191594E+00 ( 16.848eV) - 0.6103652E+00 ( 16.609eV) - 0.6067338E+00 ( 16.510eV) - 0.5840116E+00 ( 15.892eV) - 0.5690791E+00 ( 15.486eV) - 0.5601324E+00 ( 15.242eV) - 0.5300596E+00 ( 14.424eV) - 0.5196259E+00 ( 14.140eV) - 0.4945986E+00 ( 13.459eV) - 0.4917735E+00 ( 13.382eV) - 0.4813841E+00 ( 13.099eV) - 0.4695869E+00 ( 12.778eV) - 0.4666428E+00 ( 12.698eV) - 0.4535701E+00 ( 12.342eV) - 0.4498549E+00 ( 12.241eV) - 0.4291713E+00 ( 11.678eV) - 0.4245342E+00 ( 11.552eV) - 0.4175792E+00 ( 11.363eV) - 0.3903190E+00 ( 10.621eV) - 0.3657229E+00 ( 9.952eV) - 0.3602483E+00 ( 9.803eV) - 0.3394551E+00 ( 9.237eV) - 0.3287244E+00 ( 8.945eV) - 0.3264528E+00 ( 8.883eV) - 0.3068519E+00 ( 8.350eV) - 0.2969698E+00 ( 8.081eV) - 0.2940766E+00 ( 8.002eV) - 0.2928772E+00 ( 7.970eV) - 0.2666494E+00 ( 7.256eV) - 0.2396401E+00 ( 6.521eV) - 0.2159440E+00 ( 5.876eV) - 0.2050004E+00 ( 5.578eV) - 0.1791008E+00 ( 4.874eV) - 0.1756353E+00 ( 4.779eV) - 0.1664381E+00 ( 4.529eV) - 0.1209126E+00 ( 3.290eV) - -0.5605291E-01 ( -1.525eV) - -0.6960033E-01 ( -1.894eV) - -0.1168286E+00 ( -3.179eV) - -0.1379455E+00 ( -3.754eV) - -0.1434833E+00 ( -3.904eV) - -0.1699745E+00 ( -4.625eV) - -0.1742784E+00 ( -4.742eV) - -0.2272417E+00 ( -6.184eV) - -0.2458543E+00 ( -6.690eV) - -0.2717574E+00 ( -7.395eV) - -0.3053585E+00 ( -8.309eV) - -0.4064934E+00 ( -11.061eV) - - Total PSPW energy : -0.2088305293E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308008E+01 - main loop : 0.111645E+02 - epilogue : 0.367949E-01 - total : 0.142813E+02 - cputime/step: 0.152938E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.924807E-01 0.126686E-02 - dot products : 0.202225E+01 0.277021E-01 - geodesic : 0.202534E+01 0.277443E-01 - ffm_dgemm : 0.400263E+00 0.548306E-02 - fmf_dgemm : 0.162460E+01 0.222548E-01 - m_diagonalize : 0.377440E-01 0.517042E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258257E+00 0.353777E-02 - local pseudopotentials : 0.545025E-03 0.746609E-05 - non-local pseudopotentials : 0.265371E+01 0.363521E-01 - hartree potentials : 0.102735E-01 0.140732E-03 - ion-ion interaction : 0.118024E+01 0.161677E-01 - structure factors : 0.876398E-01 0.120055E-02 - phase factors : 0.629425E-04 0.862226E-06 - masking and packing : 0.373405E+00 0.511513E-02 - queue fft : 0.341599E+01 0.467944E-01 - queue fft (serial) : 0.184521E+01 0.252768E-01 - queue fft (message passing): 0.130448E+01 0.178696E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:24 2011 <<< -warning: line search wanted E= -208.831309 found E= -208.822090 Backtracked to alpha= 0.10 - - -------- - Step 87 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14330386 5.08520737 3.31268236 - 2 Si 14.0000 4.12543262 5.84045528 6.97780998 - 3 Si 14.0000 1.24035573 9.72548297 4.36457466 - 4 Si 14.0000 4.02838075 1.20017968 5.92591769 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88061728 7.77972088 8.88765745 - 7 Mg 12.0000 4.38811919 3.14594177 1.40283489 - 8 O 8.0000 0.68837737 8.26014447 1.82748286 - 9 O 8.0000 4.58035910 2.66551818 8.46300948 - 10 O 8.0000 3.53293495 6.86354766 3.98596927 - 11 O 8.0000 1.73580153 4.06211498 6.30452307 - 12 O 8.0000 1.54093152 4.50724497 0.43922060 - 13 O 8.0000 3.72780496 6.41841768 9.85127175 - 14 O 8.0000 1.82507376 1.41423826 2.62694717 - 15 O 8.0000 3.44366272 9.51142439 7.66354518 - 16 O 8.0000 4.79685232 10.47720043 3.60488147 - 17 O 8.0000 0.47188416 0.44846222 6.68561087 - 18 O 8.0000 0.03555685 7.32690909 5.77754776 - 19 O 8.0000 5.23317963 3.59875356 4.51294458 - 20 H 1.0000 5.04876616 7.40723690 2.68756105 - 21 H 1.0000 0.21997032 3.51842575 7.60293129 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.136 0.488 > - a2=< -0.070 10.996 0.079 > - a3=< -1.307 0.067 9.724 > - a= 6.665 b= 10.996 c= 9.812 - alpha= 89.156 beta= 93.463 gamma= 91.508 - omega= 717.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:24 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.136 0.488 > - a2=< -0.070 10.996 0.079 > - a3=< -1.307 0.067 9.724 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.812 - alpha= 89.156 beta= 93.463 gamma= 91.508 - omega= 717.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63215194 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088305293E+03 -0.31432E-09 0.33766E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088305293E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2344802444E+02 ( 0.48850E+00/electron) - hartree energy : 0.4619138602E+02 ( 0.96232E+00/electron) - exc-corr energy : -0.5272492403E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015435876E+03 ( -0.95973E+01/ion) - - kinetic (planewave) : 0.1488617399E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1454777064E+03 ( -0.30308E+01/electron) - V_nl (planewave) : -0.4137437129E+01 ( -0.86197E-01/electron) - V_Coul (planewave) : 0.9238277204E+02 ( 0.19246E+01/electron) - V_xc. (planewave) : -0.6818134389E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424845466E+00 - - orbital energies: - 0.6191594E+00 ( 16.848eV) - 0.6103652E+00 ( 16.609eV) - 0.6067338E+00 ( 16.510eV) - 0.5840116E+00 ( 15.892eV) - 0.5690791E+00 ( 15.486eV) - 0.5601324E+00 ( 15.242eV) - 0.5300596E+00 ( 14.424eV) - 0.5196259E+00 ( 14.140eV) - 0.4945986E+00 ( 13.459eV) - 0.4917735E+00 ( 13.382eV) - 0.4813841E+00 ( 13.099eV) - 0.4695869E+00 ( 12.778eV) - 0.4666428E+00 ( 12.698eV) - 0.4535701E+00 ( 12.342eV) - 0.4498548E+00 ( 12.241eV) - 0.4291713E+00 ( 11.678eV) - 0.4245342E+00 ( 11.552eV) - 0.4175792E+00 ( 11.363eV) - 0.3903190E+00 ( 10.621eV) - 0.3657229E+00 ( 9.952eV) - 0.3602483E+00 ( 9.803eV) - 0.3394552E+00 ( 9.237eV) - 0.3287244E+00 ( 8.945eV) - 0.3264528E+00 ( 8.883eV) - 0.3068519E+00 ( 8.350eV) - 0.2969698E+00 ( 8.081eV) - 0.2940766E+00 ( 8.002eV) - 0.2928772E+00 ( 7.970eV) - 0.2666494E+00 ( 7.256eV) - 0.2396401E+00 ( 6.521eV) - 0.2159440E+00 ( 5.876eV) - 0.2050004E+00 ( 5.578eV) - 0.1791008E+00 ( 4.874eV) - 0.1756353E+00 ( 4.779eV) - 0.1664381E+00 ( 4.529eV) - 0.1209126E+00 ( 3.290eV) - -0.5605291E-01 ( -1.525eV) - -0.6960035E-01 ( -1.894eV) - -0.1168287E+00 ( -3.179eV) - -0.1379455E+00 ( -3.754eV) - -0.1434833E+00 ( -3.904eV) - -0.1699745E+00 ( -4.625eV) - -0.1742784E+00 ( -4.742eV) - -0.2272417E+00 ( -6.184eV) - -0.2458544E+00 ( -6.690eV) - -0.2717575E+00 ( -7.395eV) - -0.3053584E+00 ( -8.309eV) - -0.4064934E+00 ( -11.061eV) - - Total PSPW energy : -0.2088305293E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00611 -0.01042 -0.00233 ) - 2 Si ( -0.00611 0.01042 0.00233 ) - 3 Si ( -0.00646 0.00685 -0.01206 ) - 4 Si ( 0.00646 -0.00685 0.01206 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00691 -0.00030 -0.00808 ) - 7 Mg ( 0.00691 0.00030 0.00808 ) - 8 O ( -0.02026 0.00496 0.01091 ) - 9 O ( 0.02026 -0.00496 -0.01091 ) - 10 O ( 0.00577 0.00724 0.00854 ) - 11 O ( -0.00577 -0.00724 -0.00854 ) - 12 O ( 0.00311 -0.01086 0.05034 ) - 13 O ( -0.00311 0.01086 -0.05034 ) - 14 O ( -0.00816 -0.02375 -0.00400 ) - 15 O ( 0.00816 0.02375 0.00400 ) - 16 O ( -0.00365 0.01748 0.02597 ) - 17 O ( 0.00365 -0.01748 -0.02597 ) - 18 O ( -0.00042 0.01417 0.03636 ) - 19 O ( 0.00042 -0.01417 -0.03636 ) - 20 H ( -0.00913 0.00215 -0.00545 ) - 21 H ( 0.00913 -0.00215 0.00545 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.119612E+00 - |F|/nion = 0.569581E-02 - max|Fatom|= 0.515890E-01 ( 2.653eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00012 0.03623 -0.02097 ) - ( 0.05249 0.00023 -0.03682 ) - ( -0.02020 -0.03080 0.05275 ) - =================================================== - |S| = 0.10001E+00 - pressure = 0.177E-01 au - = 0.521E+01 Mbar - = 0.521E+03 GPa - = 0.514E+07 atm - - - dE/da = -0.00243 - dE/db = -0.00022 - dE/dc = 0.05482 - dE/dalpha = 0.36764 - dE/dbeta = 0.13698 - dE/dgamma = -0.35035 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220538E+00 - main loop : 0.554120E+01 - epilogue : 0.359190E-01 - total : 0.579766E+01 - cputime/step: 0.138530E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.336647E-01 0.841618E-02 - dot products : 0.335583E+00 0.838957E-01 - geodesic : 0.451257E-01 0.112814E-01 - ffm_dgemm : 0.139492E-01 0.348729E-02 - fmf_dgemm : 0.417876E-01 0.104469E-01 - m_diagonalize : 0.247502E-02 0.618756E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141387E-01 0.353467E-02 - local pseudopotentials : 0.473571E-02 0.118393E-02 - non-local pseudopotentials : 0.541619E+00 0.135405E+00 - hartree potentials : 0.589848E-03 0.147462E-03 - ion-ion interaction : 0.123776E+01 0.309439E+00 - structure factors : 0.321147E-01 0.802869E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.452824E-01 0.113206E-01 - queue fft : 0.183399E+00 0.458497E-01 - queue fft (serial) : 0.100726E+00 0.251815E-01 - queue fft (message passing): 0.681052E-01 0.170263E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:30 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 87 -208.83052929 -7.6D-04 0.48467 0.13790 0.00054 0.00319 6590.3 - ok - - Forcing step in negative mode 1 eval=-6.9D+00 grad= 4.7D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969877180261 48.00000000000000 3.0122819739375473E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.148 0.514 > - a2=< -0.076 10.995 0.090 > - a3=< -1.301 0.104 9.715 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.050 -0.006 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.802 - alpha= 88.874 beta= 93.216 gamma= 91.632 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63252169 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088237703E+03 -0.10471E-03 0.16281E-01 - 20 -0.2088239514E+03 -0.15761E-05 0.51709E-05 - 30 -0.2088239546E+03 -0.24684E-07 0.70790E-07 - 40 -0.2088239546E+03 -0.51492E-09 0.11110E-08 - 50 -0.2088239546E+03 -0.35818E-09 0.16326E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:40:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088239546E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2343205283E+02 ( 0.48817E+00/electron) - hartree energy : 0.4606158481E+02 ( 0.95962E+00/electron) - exc-corr energy : -0.5273849556E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2016543614E+03 ( -0.96026E+01/ion) - - kinetic (planewave) : 0.1489158797E+03 ( 0.31024E+01/electron) - V_local (planewave) : -0.1452717278E+03 ( -0.30265E+01/electron) - V_nl (planewave) : -0.4136834353E+01 ( -0.86184E-01/electron) - V_Coul (planewave) : 0.9212316962E+02 ( 0.19192E+01/electron) - V_xc. (planewave) : -0.6819843432E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8426490655E+00 - - orbital energies: - 0.6165408E+00 ( 16.777eV) - 0.6109709E+00 ( 16.625eV) - 0.6087623E+00 ( 16.565eV) - 0.5808165E+00 ( 15.805eV) - 0.5699736E+00 ( 15.510eV) - 0.5618656E+00 ( 15.289eV) - 0.5300723E+00 ( 14.424eV) - 0.5195630E+00 ( 14.138eV) - 0.4951019E+00 ( 13.473eV) - 0.4924020E+00 ( 13.399eV) - 0.4810995E+00 ( 13.091eV) - 0.4690022E+00 ( 12.762eV) - 0.4653589E+00 ( 12.663eV) - 0.4541241E+00 ( 12.357eV) - 0.4503028E+00 ( 12.253eV) - 0.4315650E+00 ( 11.744eV) - 0.4229271E+00 ( 11.509eV) - 0.4175010E+00 ( 11.361eV) - 0.3896362E+00 ( 10.603eV) - 0.3662305E+00 ( 9.966eV) - 0.3601621E+00 ( 9.801eV) - 0.3393380E+00 ( 9.234eV) - 0.3291069E+00 ( 8.956eV) - 0.3246132E+00 ( 8.833eV) - 0.3062710E+00 ( 8.334eV) - 0.2955611E+00 ( 8.043eV) - 0.2951675E+00 ( 8.032eV) - 0.2920169E+00 ( 7.946eV) - 0.2659498E+00 ( 7.237eV) - 0.2382817E+00 ( 6.484eV) - 0.2163711E+00 ( 5.888eV) - 0.2050170E+00 ( 5.579eV) - 0.1785535E+00 ( 4.859eV) - 0.1775517E+00 ( 4.831eV) - 0.1662563E+00 ( 4.524eV) - 0.1215087E+00 ( 3.306eV) - -0.5660910E-01 ( -1.540eV) - -0.6861585E-01 ( -1.867eV) - -0.1171022E+00 ( -3.187eV) - -0.1388243E+00 ( -3.778eV) - -0.1443923E+00 ( -3.929eV) - -0.1712185E+00 ( -4.659eV) - -0.1750768E+00 ( -4.764eV) - -0.2264989E+00 ( -6.163eV) - -0.2461965E+00 ( -6.699eV) - -0.2727873E+00 ( -7.423eV) - -0.3055508E+00 ( -8.315eV) - -0.4066439E+00 ( -11.065eV) - - Total PSPW energy : -0.2088239546E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308521E+01 - main loop : 0.143710E+02 - epilogue : 0.367520E-01 - total : 0.174929E+02 - cputime/step: 0.148154E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.123256E+00 0.127068E-02 - dot products : 0.266641E+01 0.274888E-01 - geodesic : 0.264083E+01 0.272251E-01 - ffm_dgemm : 0.519460E+00 0.535526E-02 - fmf_dgemm : 0.203339E+01 0.209628E-01 - m_diagonalize : 0.480890E-01 0.495763E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343206E+00 0.353821E-02 - local pseudopotentials : 0.890970E-03 0.918526E-05 - non-local pseudopotentials : 0.331481E+01 0.341733E-01 - hartree potentials : 0.129831E-01 0.133846E-03 - ion-ion interaction : 0.147550E+01 0.152113E-01 - structure factors : 0.110050E+00 0.113454E-02 - phase factors : 0.560284E-04 0.577612E-06 - masking and packing : 0.504400E+00 0.520000E-02 - queue fft : 0.454147E+01 0.468192E-01 - queue fft (serial) : 0.245186E+01 0.252770E-01 - queue fft (message passing): 0.172708E+01 0.178050E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:40:48 2011 <<< - Line search: - step= 1.00 grad=-9.4D-03 hess= 1.6D-02 energy= -208.823955 mode=bracket - new step= 0.29 predicted energy= -208.831908 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:40:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986517274449 48.00000000000001 1.3482725550773011E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.496 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.078 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.073 beta= 93.390 gamma= 91.545 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63225798 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:40:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088224499E+03 -0.53426E-04 0.81362E-02 - 20 -0.2088225420E+03 -0.80652E-06 0.26878E-05 - 30 -0.2088225436E+03 -0.13080E-07 0.36765E-07 - 40 -0.2088225436E+03 -0.87961E-09 0.48942E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088225436E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2344425558E+02 ( 0.48842E+00/electron) - hartree energy : 0.4614707843E+02 ( 0.96140E+00/electron) - exc-corr energy : -0.5272771231E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015767851E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488635350E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1453980828E+03 ( -0.30291E+01/electron) - V_nl (planewave) : -0.4130576758E+01 ( -0.86054E-01/electron) - V_Coul (planewave) : 0.9229415686E+02 ( 0.19228E+01/electron) - V_xc. (planewave) : -0.6818477668E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425117636E+00 - - orbital energies: - 0.6185315E+00 ( 16.831eV) - 0.6103534E+00 ( 16.609eV) - 0.6071791E+00 ( 16.522eV) - 0.5831097E+00 ( 15.867eV) - 0.5695928E+00 ( 15.500eV) - 0.5610366E+00 ( 15.267eV) - 0.5300784E+00 ( 14.424eV) - 0.5195426E+00 ( 14.138eV) - 0.4948552E+00 ( 13.466eV) - 0.4919310E+00 ( 13.386eV) - 0.4811998E+00 ( 13.094eV) - 0.4696085E+00 ( 12.779eV) - 0.4662878E+00 ( 12.688eV) - 0.4537243E+00 ( 12.347eV) - 0.4499380E+00 ( 12.244eV) - 0.4298343E+00 ( 11.696eV) - 0.4239437E+00 ( 11.536eV) - 0.4178243E+00 ( 11.370eV) - 0.3900861E+00 ( 10.615eV) - 0.3657536E+00 ( 9.953eV) - 0.3602645E+00 ( 9.803eV) - 0.3393837E+00 ( 9.235eV) - 0.3288472E+00 ( 8.948eV) - 0.3257662E+00 ( 8.865eV) - 0.3066156E+00 ( 8.344eV) - 0.2965824E+00 ( 8.070eV) - 0.2944025E+00 ( 8.011eV) - 0.2927659E+00 ( 7.967eV) - 0.2664900E+00 ( 7.252eV) - 0.2392150E+00 ( 6.509eV) - 0.2160952E+00 ( 5.880eV) - 0.2050467E+00 ( 5.580eV) - 0.1789194E+00 ( 4.869eV) - 0.1762534E+00 ( 4.796eV) - 0.1665516E+00 ( 4.532eV) - 0.1212394E+00 ( 3.299eV) - -0.5621165E-01 ( -1.530eV) - -0.6933773E-01 ( -1.887eV) - -0.1169679E+00 ( -3.183eV) - -0.1382092E+00 ( -3.761eV) - -0.1437535E+00 ( -3.912eV) - -0.1703862E+00 ( -4.636eV) - -0.1745964E+00 ( -4.751eV) - -0.2270225E+00 ( -6.178eV) - -0.2460413E+00 ( -6.695eV) - -0.2721529E+00 ( -7.406eV) - -0.3054433E+00 ( -8.312eV) - -0.4065995E+00 ( -11.064eV) - - Total PSPW energy : -0.2088225436E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307607E+01 - main loop : 0.125384E+02 - epilogue : 0.364621E-01 - total : 0.156510E+02 - cputime/step: 0.149267E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.106141E+00 0.126358E-02 - dot products : 0.232885E+01 0.277244E-01 - geodesic : 0.232081E+01 0.276286E-01 - ffm_dgemm : 0.458947E+00 0.546366E-02 - fmf_dgemm : 0.183981E+01 0.219024E-01 - m_diagonalize : 0.431061E-01 0.513168E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297285E+00 0.353911E-02 - local pseudopotentials : 0.557899E-03 0.664166E-05 - non-local pseudopotentials : 0.296927E+01 0.353484E-01 - hartree potentials : 0.117249E-01 0.139583E-03 - ion-ion interaction : 0.117987E+01 0.140461E-01 - structure factors : 0.930464E-01 0.110770E-02 - phase factors : 0.579357E-04 0.689711E-06 - masking and packing : 0.418667E+00 0.498413E-02 - queue fft : 0.392661E+01 0.467454E-01 - queue fft (serial) : 0.212326E+01 0.252769E-01 - queue fft (message passing): 0.149207E+01 0.177628E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991234024276 47.99999999999999 8.7659757241453917E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.137 0.490 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.069 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.811 - alpha= 89.135 beta= 93.445 gamma= 91.517 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63217824 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088269719E+03 -0.55300E-05 0.80387E-03 - 20 -0.2088269818E+03 -0.88427E-07 0.29588E-06 - 30 -0.2088269820E+03 -0.14812E-08 0.42593E-08 - 40 -0.2088269820E+03 -0.93985E-09 0.47213E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088269820E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344729671E+02 ( 0.48849E+00/electron) - hartree energy : 0.4617883252E+02 ( 0.96206E+00/electron) - exc-corr energy : -0.5272533068E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015519365E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1488571282E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1454535910E+03 ( -0.30303E+01/electron) - V_nl (planewave) : -0.4132084442E+01 ( -0.86085E-01/electron) - V_Coul (planewave) : 0.9235766505E+02 ( 0.19241E+01/electron) - V_xc. (planewave) : -0.6818182109E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8424845555E+00 - - orbital energies: - 0.6188771E+00 ( 16.841eV) - 0.6103575E+00 ( 16.609eV) - 0.6068528E+00 ( 16.513eV) - 0.5838133E+00 ( 15.886eV) - 0.5692023E+00 ( 15.489eV) - 0.5605909E+00 ( 15.255eV) - 0.5302034E+00 ( 14.428eV) - 0.5195355E+00 ( 14.137eV) - 0.4946515E+00 ( 13.460eV) - 0.4917298E+00 ( 13.381eV) - 0.4813869E+00 ( 13.099eV) - 0.4697263E+00 ( 12.782eV) - 0.4666242E+00 ( 12.698eV) - 0.4534950E+00 ( 12.340eV) - 0.4498202E+00 ( 12.240eV) - 0.4292950E+00 ( 11.682eV) - 0.4243373E+00 ( 11.547eV) - 0.4176272E+00 ( 11.364eV) - 0.3902268E+00 ( 10.619eV) - 0.3657443E+00 ( 9.952eV) - 0.3602571E+00 ( 9.803eV) - 0.3394314E+00 ( 9.236eV) - 0.3287380E+00 ( 8.945eV) - 0.3262833E+00 ( 8.879eV) - 0.3069085E+00 ( 8.351eV) - 0.2968722E+00 ( 8.078eV) - 0.2942367E+00 ( 8.007eV) - 0.2928287E+00 ( 7.968eV) - 0.2665201E+00 ( 7.252eV) - 0.2395067E+00 ( 6.517eV) - 0.2160102E+00 ( 5.878eV) - 0.2050381E+00 ( 5.579eV) - 0.1790563E+00 ( 4.872eV) - 0.1758043E+00 ( 4.784eV) - 0.1665109E+00 ( 4.531eV) - 0.1210589E+00 ( 3.294eV) - -0.5608681E-01 ( -1.526eV) - -0.6956883E-01 ( -1.893eV) - -0.1168730E+00 ( -3.180eV) - -0.1380297E+00 ( -3.756eV) - -0.1435634E+00 ( -3.907eV) - -0.1700760E+00 ( -4.628eV) - -0.1743860E+00 ( -4.745eV) - -0.2271817E+00 ( -6.182eV) - -0.2459319E+00 ( -6.692eV) - -0.2718836E+00 ( -7.398eV) - -0.3053953E+00 ( -8.310eV) - -0.4065339E+00 ( -11.062eV) - - Total PSPW energy : -0.2088269820E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308088E+01 - main loop : 0.109130E+02 - epilogue : 0.353680E-01 - total : 0.140292E+02 - cputime/step: 0.151569E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.914264E-01 0.126981E-02 - dot products : 0.198254E+01 0.275353E-01 - geodesic : 0.194775E+01 0.270520E-01 - ffm_dgemm : 0.388706E+00 0.539869E-02 - fmf_dgemm : 0.154673E+01 0.214824E-01 - m_diagonalize : 0.364623E-01 0.506421E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254763E+00 0.353838E-02 - local pseudopotentials : 0.577927E-03 0.802676E-05 - non-local pseudopotentials : 0.257362E+01 0.357448E-01 - hartree potentials : 0.982809E-02 0.136501E-03 - ion-ion interaction : 0.118004E+01 0.163894E-01 - structure factors : 0.873315E-01 0.121294E-02 - phase factors : 0.598431E-04 0.831154E-06 - masking and packing : 0.366117E+00 0.508496E-02 - queue fft : 0.337741E+01 0.469085E-01 - queue fft (serial) : 0.182121E+01 0.252945E-01 - queue fft (message passing): 0.128786E+01 0.178870E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.136 0.486 > - a2=< -0.070 10.996 0.078 > - a3=< -1.307 0.064 9.725 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.812 - alpha= 89.176 beta= 93.481 gamma= 91.499 - omega= 717.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63212578 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088298259E+03 -0.24435E-05 0.35535E-03 - 20 -0.2088298301E+03 -0.36999E-07 0.12530E-06 - 30 -0.2088298302E+03 -0.55495E-09 0.16977E-08 - 40 -0.2088298302E+03 -0.49826E-09 0.18728E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088298302E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2344941462E+02 ( 0.48853E+00/electron) - hartree energy : 0.4620012824E+02 ( 0.96250E+00/electron) - exc-corr energy : -0.5272371645E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015352055E+03 ( -0.95969E+01/ion) - - kinetic (planewave) : 0.1488552881E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1454903309E+03 ( -0.30310E+01/electron) - V_nl (planewave) : -0.4135993712E+01 ( -0.86167E-01/electron) - V_Coul (planewave) : 0.9240025648E+02 ( 0.19250E+01/electron) - V_xc. (planewave) : -0.6817980542E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424683805E+00 - - orbital energies: - 0.6192947E+00 ( 16.852eV) - 0.6103305E+00 ( 16.608eV) - 0.6066166E+00 ( 16.507eV) - 0.5842287E+00 ( 15.898eV) - 0.5689670E+00 ( 15.483eV) - 0.5600803E+00 ( 15.241eV) - 0.5300755E+00 ( 14.424eV) - 0.5196574E+00 ( 14.141eV) - 0.4945698E+00 ( 13.458eV) - 0.4917547E+00 ( 13.381eV) - 0.4814054E+00 ( 13.100eV) - 0.4696326E+00 ( 12.779eV) - 0.4667161E+00 ( 12.700eV) - 0.4535302E+00 ( 12.341eV) - 0.4498410E+00 ( 12.241eV) - 0.4290207E+00 ( 11.674eV) - 0.4246480E+00 ( 11.555eV) - 0.4175730E+00 ( 11.363eV) - 0.3903654E+00 ( 10.622eV) - 0.3656964E+00 ( 9.951eV) - 0.3602356E+00 ( 9.803eV) - 0.3394997E+00 ( 9.238eV) - 0.3287225E+00 ( 8.945eV) - 0.3265747E+00 ( 8.887eV) - 0.3068942E+00 ( 8.351eV) - 0.2970720E+00 ( 8.084eV) - 0.2940499E+00 ( 8.002eV) - 0.2928937E+00 ( 7.970eV) - 0.2667002E+00 ( 7.257eV) - 0.2397348E+00 ( 6.524eV) - 0.2159199E+00 ( 5.876eV) - 0.2050209E+00 ( 5.579eV) - 0.1791800E+00 ( 4.876eV) - 0.1755077E+00 ( 4.776eV) - 0.1664480E+00 ( 4.529eV) - 0.1208853E+00 ( 3.289eV) - -0.5601907E-01 ( -1.524eV) - -0.6969212E-01 ( -1.896eV) - -0.1168207E+00 ( -3.179eV) - -0.1378816E+00 ( -3.752eV) - -0.1434156E+00 ( -3.903eV) - -0.1698936E+00 ( -4.623eV) - -0.1742349E+00 ( -4.741eV) - -0.2272954E+00 ( -6.185eV) - -0.2458405E+00 ( -6.690eV) - -0.2716986E+00 ( -7.393eV) - -0.3053510E+00 ( -8.309eV) - -0.4064930E+00 ( -11.061eV) - - Total PSPW energy : -0.2088298302E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306746E+01 - main loop : 0.113591E+02 - epilogue : 0.395749E-01 - total : 0.144662E+02 - cputime/step: 0.151455E+00 ( 75 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.958371E-01 0.127783E-02 - dot products : 0.206622E+01 0.275496E-01 - geodesic : 0.210199E+01 0.280266E-01 - ffm_dgemm : 0.392231E+00 0.522975E-02 - fmf_dgemm : 0.160023E+01 0.213364E-01 - m_diagonalize : 0.366235E-01 0.488313E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265691E+00 0.354255E-02 - local pseudopotentials : 0.571012E-03 0.761350E-05 - non-local pseudopotentials : 0.265589E+01 0.354118E-01 - hartree potentials : 0.101321E-01 0.135094E-03 - ion-ion interaction : 0.118065E+01 0.157420E-01 - structure factors : 0.869036E-01 0.115871E-02 - phase factors : 0.610352E-04 0.813802E-06 - masking and packing : 0.393231E+00 0.524309E-02 - queue fft : 0.353122E+01 0.470829E-01 - queue fft (serial) : 0.189988E+01 0.253317E-01 - queue fft (message passing): 0.135914E+01 0.181219E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995665431841 48.00000000000002 4.3345681589812557E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.137 0.490 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.069 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.811 - alpha= 89.135 beta= 93.445 gamma= 91.517 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63217824 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088270043E+03 -0.20638E-05 0.34476E-03 - 20 -0.2088270080E+03 -0.31325E-07 0.10386E-06 - 30 -0.2088270080E+03 -0.44423E-09 0.14009E-08 - 40 -0.2088270080E+03 -0.41832E-09 0.15103E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088270080E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344722588E+02 ( 0.48848E+00/electron) - hartree energy : 0.4617855962E+02 ( 0.96205E+00/electron) - exc-corr energy : -0.5272533868E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015521678E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1488571418E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1454531265E+03 ( -0.30303E+01/electron) - V_nl (planewave) : -0.4132076400E+01 ( -0.86085E-01/electron) - V_Coul (planewave) : 0.9235711924E+02 ( 0.19241E+01/electron) - V_xc. (planewave) : -0.6818183224E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8424850458E+00 - - orbital energies: - 0.6188580E+00 ( 16.840eV) - 0.6103259E+00 ( 16.608eV) - 0.6068303E+00 ( 16.513eV) - 0.5838059E+00 ( 15.886eV) - 0.5691879E+00 ( 15.489eV) - 0.5606029E+00 ( 15.255eV) - 0.5302099E+00 ( 14.428eV) - 0.5195556E+00 ( 14.138eV) - 0.4946459E+00 ( 13.460eV) - 0.4917214E+00 ( 13.381eV) - 0.4813897E+00 ( 13.099eV) - 0.4697264E+00 ( 12.782eV) - 0.4666256E+00 ( 12.698eV) - 0.4534868E+00 ( 12.340eV) - 0.4498306E+00 ( 12.241eV) - 0.4292859E+00 ( 11.682eV) - 0.4243378E+00 ( 11.547eV) - 0.4176316E+00 ( 11.364eV) - 0.3902136E+00 ( 10.618eV) - 0.3657417E+00 ( 9.952eV) - 0.3602536E+00 ( 9.803eV) - 0.3394373E+00 ( 9.237eV) - 0.3287518E+00 ( 8.946eV) - 0.3262849E+00 ( 8.879eV) - 0.3069162E+00 ( 8.352eV) - 0.2968753E+00 ( 8.078eV) - 0.2942280E+00 ( 8.006eV) - 0.2928335E+00 ( 7.968eV) - 0.2665205E+00 ( 7.252eV) - 0.2395054E+00 ( 6.517eV) - 0.2160084E+00 ( 5.878eV) - 0.2050444E+00 ( 5.580eV) - 0.1790706E+00 ( 4.873eV) - 0.1757841E+00 ( 4.783eV) - 0.1665332E+00 ( 4.532eV) - 0.1210712E+00 ( 3.295eV) - -0.5610068E-01 ( -1.527eV) - -0.6957720E-01 ( -1.893eV) - -0.1168830E+00 ( -3.181eV) - -0.1380289E+00 ( -3.756eV) - -0.1435658E+00 ( -3.907eV) - -0.1700742E+00 ( -4.628eV) - -0.1743799E+00 ( -4.745eV) - -0.2271836E+00 ( -6.182eV) - -0.2459315E+00 ( -6.692eV) - -0.2718899E+00 ( -7.399eV) - -0.3053796E+00 ( -8.310eV) - -0.4065243E+00 ( -11.062eV) - - Total PSPW energy : -0.2088270080E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308686E+01 - main loop : 0.108560E+02 - epilogue : 0.352838E-01 - total : 0.139781E+02 - cputime/step: 0.152901E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.885081E-01 0.124659E-02 - dot products : 0.201085E+01 0.283218E-01 - geodesic : 0.191539E+01 0.269774E-01 - ffm_dgemm : 0.378932E+00 0.533706E-02 - fmf_dgemm : 0.151950E+01 0.214015E-01 - m_diagonalize : 0.362651E-01 0.510777E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250933E+00 0.353427E-02 - local pseudopotentials : 0.566006E-03 0.797191E-05 - non-local pseudopotentials : 0.263580E+01 0.371239E-01 - hartree potentials : 0.100539E-01 0.141604E-03 - ion-ion interaction : 0.117962E+01 0.166143E-01 - structure factors : 0.892391E-01 0.125689E-02 - phase factors : 0.591278E-04 0.832786E-06 - masking and packing : 0.341114E+00 0.480442E-02 - queue fft : 0.327603E+01 0.461413E-01 - queue fft (serial) : 0.178688E+01 0.251674E-01 - queue fft (message passing): 0.122858E+01 0.173040E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:46 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.137 0.490 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.069 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.811 - alpha= 89.135 beta= 93.445 gamma= 91.517 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63217824 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088270589E+03 -0.27956E-07 0.62026E-05 - 20 -0.2088270590E+03 -0.53046E-09 0.23209E-08 - 30 -0.2088270590E+03 -0.35124E-09 0.19613E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:41:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088270590E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344709738E+02 ( 0.48848E+00/electron) - hartree energy : 0.4617803300E+02 ( 0.96204E+00/electron) - exc-corr energy : -0.5272536306E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015526258E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1488572039E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1454522463E+03 ( -0.30303E+01/electron) - V_nl (planewave) : -0.4132060672E+01 ( -0.86085E-01/electron) - V_Coul (planewave) : 0.9235606599E+02 ( 0.19241E+01/electron) - V_xc. (planewave) : -0.6818186553E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8424859747E+00 - - orbital energies: - 0.6188198E+00 ( 16.839eV) - 0.6102634E+00 ( 16.606eV) - 0.6067859E+00 ( 16.512eV) - 0.5837911E+00 ( 15.886eV) - 0.5691596E+00 ( 15.488eV) - 0.5606281E+00 ( 15.256eV) - 0.5302230E+00 ( 14.428eV) - 0.5195972E+00 ( 14.139eV) - 0.4946346E+00 ( 13.460eV) - 0.4917045E+00 ( 13.380eV) - 0.4813962E+00 ( 13.100eV) - 0.4697260E+00 ( 12.782eV) - 0.4666285E+00 ( 12.698eV) - 0.4534710E+00 ( 12.340eV) - 0.4498528E+00 ( 12.241eV) - 0.4292679E+00 ( 11.681eV) - 0.4243390E+00 ( 11.547eV) - 0.4176411E+00 ( 11.365eV) - 0.3901872E+00 ( 10.618eV) - 0.3657370E+00 ( 9.952eV) - 0.3602464E+00 ( 9.803eV) - 0.3394485E+00 ( 9.237eV) - 0.3287800E+00 ( 8.947eV) - 0.3262877E+00 ( 8.879eV) - 0.3069319E+00 ( 8.352eV) - 0.2968819E+00 ( 8.079eV) - 0.2942105E+00 ( 8.006eV) - 0.2928424E+00 ( 7.969eV) - 0.2665212E+00 ( 7.252eV) - 0.2395037E+00 ( 6.517eV) - 0.2160054E+00 ( 5.878eV) - 0.2050570E+00 ( 5.580eV) - 0.1790985E+00 ( 4.874eV) - 0.1757432E+00 ( 4.782eV) - 0.1665763E+00 ( 4.533eV) - 0.1210948E+00 ( 3.295eV) - -0.5612826E-01 ( -1.527eV) - -0.6959265E-01 ( -1.894eV) - -0.1169015E+00 ( -3.181eV) - -0.1380275E+00 ( -3.756eV) - -0.1435709E+00 ( -3.907eV) - -0.1700713E+00 ( -4.628eV) - -0.1743680E+00 ( -4.745eV) - -0.2271875E+00 ( -6.182eV) - -0.2459308E+00 ( -6.692eV) - -0.2719014E+00 ( -7.399eV) - -0.3053488E+00 ( -8.309eV) - -0.4065058E+00 ( -11.062eV) - - Total PSPW energy : -0.2088270590E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220971E+00 - main loop : 0.757135E+01 - epilogue : 0.363510E-01 - total : 0.782868E+01 - cputime/step: 0.151427E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.652637E-01 0.130527E-02 - dot products : 0.132301E+01 0.264601E-01 - geodesic : 0.126931E+01 0.253862E-01 - ffm_dgemm : 0.266074E+00 0.532147E-02 - fmf_dgemm : 0.105791E+01 0.211582E-01 - m_diagonalize : 0.250547E-01 0.501094E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177185E+00 0.354370E-02 - local pseudopotentials : 0.554800E-03 0.110960E-04 - non-local pseudopotentials : 0.177452E+01 0.354903E-01 - hartree potentials : 0.690126E-02 0.138025E-03 - ion-ion interaction : 0.885156E+00 0.177031E-01 - structure factors : 0.632405E-01 0.126481E-02 - phase factors : 0.588894E-04 0.117779E-05 - masking and packing : 0.263755E+00 0.527511E-02 - queue fft : 0.235739E+01 0.471477E-01 - queue fft (serial) : 0.126654E+01 0.253309E-01 - queue fft (message passing): 0.904344E+00 0.180869E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:41:54 2011 <<< -warning: line search wanted E= -208.831908 found E= -208.822544 Giving up search, set alpha= 0.04 - - -------- - Step 88 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14334647 5.08566407 3.31287809 - 2 Si 14.0000 4.12539156 5.84094985 6.97864692 - 3 Si 14.0000 1.23963650 9.72638011 4.36452533 - 4 Si 14.0000 4.02910152 1.20023381 5.92699968 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.88008192 7.78024238 8.88759291 - 7 Mg 12.0000 4.38865611 3.14637154 1.40393210 - 8 O 8.0000 0.68732864 8.26004682 1.82803805 - 9 O 8.0000 4.58140938 2.66656710 8.46348696 - 10 O 8.0000 3.53264606 6.86382940 3.98732090 - 11 O 8.0000 1.73609196 4.06278453 6.30420411 - 12 O 8.0000 1.54117625 4.50649126 0.43973344 - 13 O 8.0000 3.72756177 6.42012266 9.85179157 - 14 O 8.0000 1.82544480 1.41383544 2.62682142 - 15 O 8.0000 3.44329322 9.51277849 7.66470360 - 16 O 8.0000 4.79679790 10.47753260 3.60573630 - 17 O 8.0000 0.47194012 0.44908132 6.68578871 - 18 O 8.0000 0.03570362 7.32768084 5.77843852 - 19 O 8.0000 5.23303441 3.59893308 4.51308649 - 20 H 1.0000 5.04772218 7.40780058 2.68876229 - 21 H 1.0000 0.22101584 3.51881334 7.60276272 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.137 0.489 > - a2=< -0.070 10.996 0.079 > - a3=< -1.307 0.068 9.724 > - a= 6.665 b= 10.996 c= 9.811 - alpha= 89.145 beta= 93.454 gamma= 91.513 - omega= 717.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:41:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.137 0.489 > - a2=< -0.070 10.996 0.079 > - a3=< -1.307 0.068 9.724 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.811 - alpha= 89.145 beta= 93.454 gamma= 91.513 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63216507 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:41:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088266594E+03 -0.12493E-06 0.27321E-04 - 20 -0.2088266597E+03 -0.23539E-08 0.77486E-08 - 30 -0.2088266597E+03 -0.96914E-09 0.24829E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088266597E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344796121E+02 ( 0.48850E+00/electron) - hartree energy : 0.4618317948E+02 ( 0.96215E+00/electron) - exc-corr energy : -0.5272472614E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015477662E+03 ( -0.95975E+01/ion) - - kinetic (planewave) : 0.1488539148E+03 ( 0.31011E+01/electron) - V_local (planewave) : -0.1454598777E+03 ( -0.30304E+01/electron) - V_nl (planewave) : -0.4131383916E+01 ( -0.86070E-01/electron) - V_Coul (planewave) : 0.9236635897E+02 ( 0.19243E+01/electron) - V_xc. (planewave) : -0.6818105093E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424766910E+00 - - orbital energies: - 0.6189440E+00 ( 16.842eV) - 0.6103391E+00 ( 16.608eV) - 0.6067933E+00 ( 16.512eV) - 0.5839215E+00 ( 15.889eV) - 0.5691462E+00 ( 15.487eV) - 0.5605635E+00 ( 15.254eV) - 0.5302098E+00 ( 14.428eV) - 0.5195503E+00 ( 14.138eV) - 0.4946375E+00 ( 13.460eV) - 0.4917198E+00 ( 13.380eV) - 0.4813959E+00 ( 13.100eV) - 0.4697480E+00 ( 12.783eV) - 0.4666608E+00 ( 12.699eV) - 0.4534752E+00 ( 12.340eV) - 0.4498124E+00 ( 12.240eV) - 0.4292195E+00 ( 11.680eV) - 0.4243942E+00 ( 11.548eV) - 0.4176252E+00 ( 11.364eV) - 0.3902499E+00 ( 10.619eV) - 0.3657309E+00 ( 9.952eV) - 0.3602506E+00 ( 9.803eV) - 0.3394535E+00 ( 9.237eV) - 0.3287364E+00 ( 8.945eV) - 0.3263441E+00 ( 8.880eV) - 0.3069294E+00 ( 8.352eV) - 0.2969233E+00 ( 8.080eV) - 0.2942144E+00 ( 8.006eV) - 0.2928445E+00 ( 7.969eV) - 0.2665455E+00 ( 7.253eV) - 0.2395540E+00 ( 6.519eV) - 0.2159981E+00 ( 5.878eV) - 0.2050474E+00 ( 5.580eV) - 0.1790958E+00 ( 4.873eV) - 0.1757408E+00 ( 4.782eV) - 0.1665154E+00 ( 4.531eV) - 0.1210446E+00 ( 3.294eV) - -0.5607016E-01 ( -1.526eV) - -0.6961453E-01 ( -1.894eV) - -0.1168694E+00 ( -3.180eV) - -0.1379978E+00 ( -3.755eV) - -0.1435299E+00 ( -3.906eV) - -0.1700354E+00 ( -4.627eV) - -0.1743643E+00 ( -4.745eV) - -0.2272086E+00 ( -6.183eV) - -0.2459248E+00 ( -6.692eV) - -0.2718542E+00 ( -7.398eV) - -0.3053915E+00 ( -8.310eV) - -0.4065336E+00 ( -11.062eV) - - Total PSPW energy : -0.2088266597E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00542 -0.01066 -0.00229 ) - 2 Si ( -0.00542 0.01066 0.00229 ) - 3 Si ( -0.00740 0.00624 -0.01178 ) - 4 Si ( 0.00740 -0.00624 0.01178 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00695 -0.00019 -0.00770 ) - 7 Mg ( 0.00695 0.00019 0.00770 ) - 8 O ( -0.01294 0.00838 0.00989 ) - 9 O ( 0.01294 -0.00838 -0.00989 ) - 10 O ( 0.00823 0.00851 0.00784 ) - 11 O ( -0.00823 -0.00851 -0.00784 ) - 12 O ( 0.00476 -0.00964 0.05007 ) - 13 O ( -0.00476 0.00964 -0.05007 ) - 14 O ( -0.00380 -0.02143 -0.00419 ) - 15 O ( 0.00380 0.02143 0.00419 ) - 16 O ( -0.00736 0.01584 0.02662 ) - 17 O ( 0.00736 -0.01584 -0.02662 ) - 18 O ( -0.00387 0.01218 0.03629 ) - 19 O ( 0.00387 -0.01218 -0.03629 ) - 20 H ( -0.00993 0.00169 -0.00529 ) - 21 H ( 0.00993 -0.00169 0.00529 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.116301E+00 - |F|/nion = 0.553815E-02 - max|Fatom|= 0.512100E-01 ( 2.633eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00188 0.03672 -0.02107 ) - ( 0.05328 0.00008 -0.03671 ) - ( -0.02031 -0.03067 0.05225 ) - =================================================== - |S| = 0.10033E+00 - pressure = 0.181E-01 au - = 0.532E+01 Mbar - = 0.532E+03 GPa - = 0.525E+07 atm - - - dE/da = -0.00071 - dE/db = -0.00038 - dE/dc = 0.05434 - dE/dalpha = 0.36663 - dE/dbeta = 0.13867 - dE/dgamma = -0.35591 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306471E+01 - main loop : 0.126231E+02 - epilogue : 0.397279E-01 - total : 0.157275E+02 - cputime/step: 0.242751E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.927851E-01 0.178433E-02 - dot products : 0.169299E+01 0.325574E-01 - geodesic : 0.141810E+01 0.272711E-01 - ffm_dgemm : 0.268635E+00 0.516606E-02 - fmf_dgemm : 0.108147E+01 0.207975E-01 - m_diagonalize : 0.260019E-01 0.500037E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.183595E+00 0.353067E-02 - local pseudopotentials : 0.548744E-02 0.105528E-03 - non-local pseudopotentials : 0.224646E+01 0.432011E-01 - hartree potentials : 0.735044E-02 0.141355E-03 - ion-ion interaction : 0.182843E+01 0.351621E-01 - structure factors : 0.835614E-01 0.160695E-02 - phase factors : 0.650883E-04 0.125170E-05 - masking and packing : 0.268198E+00 0.515766E-02 - queue fft : 0.240324E+01 0.462162E-01 - queue fft (serial) : 0.131624E+01 0.253123E-01 - queue fft (message passing): 0.897211E+00 0.172540E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:09 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 88 -208.82665967 3.9D-03 0.47997 0.13466 0.00022 0.00139 6689.5 - ok ok - - Forcing step in negative mode 1 eval=-7.3D+00 grad= 4.8D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995877035481 47.99999999999999 4.1229645191265263E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.139 0.493 > - a2=< -0.071 10.996 0.081 > - a3=< -1.306 0.075 9.722 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.092 beta= 93.410 gamma= 91.535 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63222416 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088267516E+03 -0.15033E-04 0.29086E-02 - 20 -0.2088267774E+03 -0.22374E-06 0.77473E-06 - 30 -0.2088267778E+03 -0.39632E-08 0.10700E-07 - 40 -0.2088267778E+03 -0.76557E-09 0.82528E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088267778E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344019928E+02 ( 0.48834E+00/electron) - hartree energy : 0.4610924118E+02 ( 0.96061E+00/electron) - exc-corr energy : -0.5272670715E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2016143216E+03 ( -0.96007E+01/ion) - - kinetic (planewave) : 0.1488661146E+03 ( 0.31014E+01/electron) - V_local (planewave) : -0.1453272693E+03 ( -0.30277E+01/electron) - V_nl (planewave) : -0.4133835506E+01 ( -0.86122E-01/electron) - V_Coul (planewave) : 0.9221848235E+02 ( 0.19212E+01/electron) - V_xc. (planewave) : -0.6818329287E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425417406E+00 - - orbital energies: - 0.6180678E+00 ( 16.819eV) - 0.6105716E+00 ( 16.615eV) - 0.6072765E+00 ( 16.525eV) - 0.5820863E+00 ( 15.839eV) - 0.5696998E+00 ( 15.502eV) - 0.5609918E+00 ( 15.265eV) - 0.5302579E+00 ( 14.429eV) - 0.5194588E+00 ( 14.135eV) - 0.4945044E+00 ( 13.456eV) - 0.4915423E+00 ( 13.376eV) - 0.4812680E+00 ( 13.096eV) - 0.4697324E+00 ( 12.782eV) - 0.4659082E+00 ( 12.678eV) - 0.4531088E+00 ( 12.330eV) - 0.4494841E+00 ( 12.231eV) - 0.4300730E+00 ( 11.703eV) - 0.4233145E+00 ( 11.519eV) - 0.4181217E+00 ( 11.378eV) - 0.3900860E+00 ( 10.615eV) - 0.3656890E+00 ( 9.951eV) - 0.3600777E+00 ( 9.798eV) - 0.3393738E+00 ( 9.235eV) - 0.3287207E+00 ( 8.945eV) - 0.3260251E+00 ( 8.872eV) - 0.3069370E+00 ( 8.352eV) - 0.2966332E+00 ( 8.072eV) - 0.2938574E+00 ( 7.996eV) - 0.2925419E+00 ( 7.961eV) - 0.2666981E+00 ( 7.257eV) - 0.2390881E+00 ( 6.506eV) - 0.2165285E+00 ( 5.892eV) - 0.2053828E+00 ( 5.589eV) - 0.1793753E+00 ( 4.881eV) - 0.1758171E+00 ( 4.784eV) - 0.1669154E+00 ( 4.542eV) - 0.1217053E+00 ( 3.312eV) - -0.5659545E-01 ( -1.540eV) - -0.6957796E-01 ( -1.893eV) - -0.1176329E+00 ( -3.201eV) - -0.1382210E+00 ( -3.761eV) - -0.1436215E+00 ( -3.908eV) - -0.1704667E+00 ( -4.639eV) - -0.1746307E+00 ( -4.752eV) - -0.2268152E+00 ( -6.172eV) - -0.2461311E+00 ( -6.698eV) - -0.2718910E+00 ( -7.399eV) - -0.3049580E+00 ( -8.298eV) - -0.4062794E+00 ( -11.056eV) - - Total PSPW energy : -0.2088267778E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307783E+01 - main loop : 0.116474E+02 - epilogue : 0.365980E-01 - total : 0.147618E+02 - cputime/step: 0.151265E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.967379E-01 0.125634E-02 - dot products : 0.211374E+01 0.274512E-01 - geodesic : 0.210768E+01 0.273724E-01 - ffm_dgemm : 0.423652E+00 0.550198E-02 - fmf_dgemm : 0.171868E+01 0.223205E-01 - m_diagonalize : 0.405722E-01 0.526911E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272425E+00 0.353799E-02 - local pseudopotentials : 0.539064E-03 0.700084E-05 - non-local pseudopotentials : 0.279168E+01 0.362556E-01 - hartree potentials : 0.108929E-01 0.141466E-03 - ion-ion interaction : 0.117975E+01 0.153215E-01 - structure factors : 0.898104E-01 0.116637E-02 - phase factors : 0.619888E-04 0.805050E-06 - masking and packing : 0.387299E+00 0.502986E-02 - queue fft : 0.359296E+01 0.466618E-01 - queue fft (serial) : 0.194510E+01 0.252610E-01 - queue fft (message passing): 0.136580E+01 0.177377E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:24 2011 <<< - Line search: - step= 0.50 grad=-6.5D-03 hess= 1.3D-02 energy= -208.826778 mode=downhill - new step= 0.26 predicted energy= -208.827505 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991243959164 47.99999999999999 8.7560408360332076E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.138 0.491 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.072 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.118 beta= 93.431 gamma= 91.524 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63219562 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088282290E+03 -0.37381E-05 0.68091E-03 - 20 -0.2088282355E+03 -0.56627E-07 0.20092E-06 - 30 -0.2088282356E+03 -0.10226E-08 0.29305E-08 - 40 -0.2088282356E+03 -0.59529E-09 0.27394E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088282356E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2344344039E+02 ( 0.48841E+00/electron) - hartree energy : 0.4614576532E+02 ( 0.96137E+00/electron) - exc-corr energy : -0.5272604069E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015824659E+03 ( -0.95992E+01/ion) - - kinetic (planewave) : 0.1488619769E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1453947914E+03 ( -0.30291E+01/electron) - V_nl (planewave) : -0.4132679953E+01 ( -0.86097E-01/electron) - V_Coul (planewave) : 0.9229153064E+02 ( 0.19227E+01/electron) - V_xc. (planewave) : -0.6818259588E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425155915E+00 - - orbital energies: - 0.6184362E+00 ( 16.829eV) - 0.6104891E+00 ( 16.612eV) - 0.6070495E+00 ( 16.519eV) - 0.5829932E+00 ( 15.864eV) - 0.5693968E+00 ( 15.494eV) - 0.5606059E+00 ( 15.255eV) - 0.5302977E+00 ( 14.430eV) - 0.5195136E+00 ( 14.137eV) - 0.4945387E+00 ( 13.457eV) - 0.4915773E+00 ( 13.377eV) - 0.4814336E+00 ( 13.101eV) - 0.4697023E+00 ( 12.781eV) - 0.4663080E+00 ( 12.689eV) - 0.4532121E+00 ( 12.333eV) - 0.4496367E+00 ( 12.235eV) - 0.4296387E+00 ( 11.691eV) - 0.4238848E+00 ( 11.535eV) - 0.4178497E+00 ( 11.370eV) - 0.3902094E+00 ( 10.618eV) - 0.3657457E+00 ( 9.953eV) - 0.3601901E+00 ( 9.801eV) - 0.3393946E+00 ( 9.235eV) - 0.3286875E+00 ( 8.944eV) - 0.3262388E+00 ( 8.877eV) - 0.3069951E+00 ( 8.354eV) - 0.2967665E+00 ( 8.075eV) - 0.2939228E+00 ( 7.998eV) - 0.2927805E+00 ( 7.967eV) - 0.2665730E+00 ( 7.254eV) - 0.2393295E+00 ( 6.513eV) - 0.2162330E+00 ( 5.884eV) - 0.2051857E+00 ( 5.583eV) - 0.1792164E+00 ( 4.877eV) - 0.1757598E+00 ( 4.783eV) - 0.1666683E+00 ( 4.535eV) - 0.1213229E+00 ( 3.301eV) - -0.5633541E-01 ( -1.533eV) - -0.6957701E-01 ( -1.893eV) - -0.1172415E+00 ( -3.190eV) - -0.1381321E+00 ( -3.759eV) - -0.1435958E+00 ( -3.907eV) - -0.1702404E+00 ( -4.633eV) - -0.1744825E+00 ( -4.748eV) - -0.2270210E+00 ( -6.178eV) - -0.2460209E+00 ( -6.695eV) - -0.2718482E+00 ( -7.397eV) - -0.3051793E+00 ( -8.304eV) - -0.4063893E+00 ( -11.059eV) - - Total PSPW energy : -0.2088282356E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308342E+01 - main loop : 0.108073E+02 - epilogue : 0.368991E-01 - total : 0.139276E+02 - cputime/step: 0.152216E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.910001E-01 0.128169E-02 - dot products : 0.196512E+01 0.276778E-01 - geodesic : 0.194166E+01 0.273473E-01 - ffm_dgemm : 0.386780E+00 0.544760E-02 - fmf_dgemm : 0.154178E+01 0.217152E-01 - m_diagonalize : 0.362520E-01 0.510592E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251453E+00 0.354159E-02 - local pseudopotentials : 0.592947E-03 0.835137E-05 - non-local pseudopotentials : 0.253668E+01 0.357279E-01 - hartree potentials : 0.983953E-02 0.138585E-03 - ion-ion interaction : 0.118044E+01 0.166259E-01 - structure factors : 0.874989E-01 0.123238E-02 - phase factors : 0.619888E-04 0.873082E-06 - masking and packing : 0.361989E+00 0.509844E-02 - queue fft : 0.332076E+01 0.467713E-01 - queue fft (serial) : 0.179190E+01 0.252380E-01 - queue fft (message passing): 0.126706E+01 0.178459E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:38 2011 <<< - - -------- - Step 89 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14572503 5.08324415 3.31603457 - 2 Si 14.0000 4.12299308 5.84605945 6.97809978 - 3 Si 14.0000 1.23700020 9.73135237 4.36226052 - 4 Si 14.0000 4.03171792 1.19795124 5.93187382 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.87390188 7.77694465 8.88491958 - 7 Mg 12.0000 4.39481623 3.15235895 1.40921477 - 8 O 8.0000 0.68556084 8.25819361 1.83100634 - 9 O 8.0000 4.58315727 2.67110999 8.46312800 - 10 O 8.0000 3.53312306 6.86739601 3.99157989 - 11 O 8.0000 1.73559505 4.06190760 6.30255445 - 12 O 8.0000 1.54427332 4.50081615 0.44374528 - 13 O 8.0000 3.72444479 6.42848746 9.85038907 - 14 O 8.0000 1.82884534 1.41426299 2.62417018 - 15 O 8.0000 3.43987278 9.51504062 7.66996416 - 16 O 8.0000 4.79710273 10.48049431 3.60727505 - 17 O 8.0000 0.47161538 0.44880929 6.68685930 - 18 O 8.0000 0.03658322 7.32997484 5.78276663 - 19 O 8.0000 5.23213489 3.59932877 4.51136772 - 20 H 1.0000 5.04573498 7.40221067 2.68612558 - 21 H 1.0000 0.22298313 3.52709293 7.60800876 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.138 0.491 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.072 9.723 > - a= 6.665 b= 10.996 c= 9.810 - alpha= 89.118 beta= 93.431 gamma= 91.524 - omega= 717.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.047 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:38 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.138 0.491 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.072 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.118 beta= 93.431 gamma= 91.524 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63219562 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088282356E+03 -0.24134E-09 0.26865E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:42:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088282356E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2344344093E+02 ( 0.48841E+00/electron) - hartree energy : 0.4614576590E+02 ( 0.96137E+00/electron) - exc-corr energy : -0.5272604080E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015824659E+03 ( -0.95992E+01/ion) - - kinetic (planewave) : 0.1488619778E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1453947924E+03 ( -0.30291E+01/electron) - V_nl (planewave) : -0.4132680270E+01 ( -0.86098E-01/electron) - V_Coul (planewave) : 0.9229153181E+02 ( 0.19227E+01/electron) - V_xc. (planewave) : -0.6818259603E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425155888E+00 - - orbital energies: - 0.6184363E+00 ( 16.829eV) - 0.6104891E+00 ( 16.612eV) - 0.6070495E+00 ( 16.519eV) - 0.5829933E+00 ( 15.864eV) - 0.5693968E+00 ( 15.494eV) - 0.5606059E+00 ( 15.255eV) - 0.5302977E+00 ( 14.430eV) - 0.5195136E+00 ( 14.137eV) - 0.4945388E+00 ( 13.457eV) - 0.4915773E+00 ( 13.377eV) - 0.4814336E+00 ( 13.101eV) - 0.4697024E+00 ( 12.781eV) - 0.4663080E+00 ( 12.689eV) - 0.4532121E+00 ( 12.333eV) - 0.4496367E+00 ( 12.235eV) - 0.4296387E+00 ( 11.691eV) - 0.4238848E+00 ( 11.535eV) - 0.4178497E+00 ( 11.370eV) - 0.3902094E+00 ( 10.618eV) - 0.3657457E+00 ( 9.953eV) - 0.3601901E+00 ( 9.801eV) - 0.3393946E+00 ( 9.235eV) - 0.3286875E+00 ( 8.944eV) - 0.3262388E+00 ( 8.877eV) - 0.3069951E+00 ( 8.354eV) - 0.2967665E+00 ( 8.075eV) - 0.2939229E+00 ( 7.998eV) - 0.2927805E+00 ( 7.967eV) - 0.2665730E+00 ( 7.254eV) - 0.2393295E+00 ( 6.513eV) - 0.2162330E+00 ( 5.884eV) - 0.2051857E+00 ( 5.583eV) - 0.1792164E+00 ( 4.877eV) - 0.1757598E+00 ( 4.783eV) - 0.1666683E+00 ( 4.535eV) - 0.1213229E+00 ( 3.301eV) - -0.5633539E-01 ( -1.533eV) - -0.6957701E-01 ( -1.893eV) - -0.1172415E+00 ( -3.190eV) - -0.1381321E+00 ( -3.759eV) - -0.1435958E+00 ( -3.907eV) - -0.1702404E+00 ( -4.633eV) - -0.1744825E+00 ( -4.748eV) - -0.2270210E+00 ( -6.178eV) - -0.2460209E+00 ( -6.695eV) - -0.2718482E+00 ( -7.397eV) - -0.3051793E+00 ( -8.304eV) - -0.4063893E+00 ( -11.059eV) - - Total PSPW energy : -0.2088282356E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00556 -0.00973 -0.00234 ) - 2 Si ( -0.00556 0.00973 0.00234 ) - 3 Si ( -0.00780 0.00488 -0.01079 ) - 4 Si ( 0.00780 -0.00488 0.01079 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00709 0.00121 -0.00489 ) - 7 Mg ( 0.00709 -0.00121 0.00489 ) - 8 O ( -0.01174 0.00906 0.00743 ) - 9 O ( 0.01174 -0.00906 -0.00743 ) - 10 O ( 0.00729 0.00675 0.00628 ) - 11 O ( -0.00729 -0.00675 -0.00628 ) - 12 O ( 0.00348 -0.00581 0.04845 ) - 13 O ( -0.00348 0.00581 -0.04845 ) - 14 O ( -0.00539 -0.02198 -0.00264 ) - 15 O ( 0.00539 0.02198 0.00264 ) - 16 O ( -0.00737 0.01354 0.02795 ) - 17 O ( 0.00737 -0.01354 -0.02795 ) - 18 O ( -0.00432 0.01164 0.03203 ) - 19 O ( 0.00432 -0.01164 -0.03203 ) - 20 H ( -0.00978 0.00214 -0.00528 ) - 21 H ( 0.00978 -0.00214 0.00528 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.110099E+00 - |F|/nion = 0.524281E-02 - max|Fatom|= 0.489209E-01 ( 2.516eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00195 0.03646 -0.02179 ) - ( 0.05302 0.00044 -0.03580 ) - ( -0.02168 -0.02988 0.05055 ) - =================================================== - |S| = 0.99094E-01 - pressure = 0.176E-01 au - = 0.519E+01 Mbar - = 0.519E+03 GPa - = 0.512E+07 atm - - - dE/da = -0.00075 - dE/db = -0.00001 - dE/dc = 0.05274 - dE/dalpha = 0.35797 - dE/dbeta = 0.14778 - dE/dgamma = -0.35430 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.221318E+00 - main loop : 0.555672E+01 - epilogue : 0.365999E-01 - total : 0.581464E+01 - cputime/step: 0.138918E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329542E-01 0.823855E-02 - dot products : 0.334691E+00 0.836728E-01 - geodesic : 0.445671E-01 0.111418E-01 - ffm_dgemm : 0.138912E-01 0.347281E-02 - fmf_dgemm : 0.408168E-01 0.102042E-01 - m_diagonalize : 0.240493E-02 0.601232E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141261E-01 0.353152E-02 - local pseudopotentials : 0.472879E-02 0.118220E-02 - non-local pseudopotentials : 0.551119E+00 0.137780E+00 - hartree potentials : 0.631571E-03 0.157893E-03 - ion-ion interaction : 0.123802E+01 0.309504E+00 - structure factors : 0.328970E-01 0.822425E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.443509E-01 0.110877E-01 - queue fft : 0.183403E+00 0.458508E-01 - queue fft (serial) : 0.100643E+00 0.251608E-01 - queue fft (message passing): 0.681739E-01 0.170435E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:42:44 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 89 -208.82823560 -1.6D-03 0.46611 0.12745 0.00067 0.00378 6724.1 - ok - - Forcing step in negative mode 1 eval=-7.3D+00 grad= 4.7D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:42:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979131451295 48.00000000000000 2.0868548705266221E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.145 0.509 > - a2=< -0.074 10.995 0.086 > - a3=< -1.303 0.097 9.717 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.805 - alpha= 88.937 beta= 93.267 gamma= 91.599 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63242406 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:42:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088225585E+03 -0.82132E-04 0.15103E-01 - 20 -0.2088227040E+03 -0.12682E-05 0.44827E-05 - 30 -0.2088227066E+03 -0.21244E-07 0.67220E-07 - 40 -0.2088227066E+03 -0.89096E-09 0.87235E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088227066E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2341035840E+02 ( 0.48772E+00/electron) - hartree energy : 0.4596783688E+02 ( 0.95766E+00/electron) - exc-corr energy : -0.5273596786E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017240413E+03 ( -0.96059E+01/ion) - - kinetic (planewave) : 0.1489001350E+03 ( 0.31021E+01/electron) - V_local (planewave) : -0.1451032685E+03 ( -0.30230E+01/electron) - V_nl (planewave) : -0.4127400928E+01 ( -0.85988E-01/electron) - V_Coul (planewave) : 0.9193567375E+02 ( 0.19153E+01/electron) - V_xc. (planewave) : -0.6819478098E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8427781251E+00 - - orbital energies: - 0.6163031E+00 ( 16.771eV) - 0.6109383E+00 ( 16.625eV) - 0.6088277E+00 ( 16.567eV) - 0.5783628E+00 ( 15.738eV) - 0.5706560E+00 ( 15.528eV) - 0.5611207E+00 ( 15.269eV) - 0.5305637E+00 ( 14.437eV) - 0.5190729E+00 ( 14.125eV) - 0.4940358E+00 ( 13.444eV) - 0.4913798E+00 ( 13.371eV) - 0.4816497E+00 ( 13.106eV) - 0.4693750E+00 ( 12.772eV) - 0.4644523E+00 ( 12.638eV) - 0.4523865E+00 ( 12.310eV) - 0.4489548E+00 ( 12.217eV) - 0.4319580E+00 ( 11.754eV) - 0.4217467E+00 ( 11.476eV) - 0.4187473E+00 ( 11.395eV) - 0.3898705E+00 ( 10.609eV) - 0.3656355E+00 ( 9.950eV) - 0.3599121E+00 ( 9.794eV) - 0.3387822E+00 ( 9.219eV) - 0.3289935E+00 ( 8.952eV) - 0.3253721E+00 ( 8.854eV) - 0.3062534E+00 ( 8.334eV) - 0.2953997E+00 ( 8.038eV) - 0.2951044E+00 ( 8.030eV) - 0.2907964E+00 ( 7.913eV) - 0.2665898E+00 ( 7.254eV) - 0.2378743E+00 ( 6.473eV) - 0.2169587E+00 ( 5.904eV) - 0.2054169E+00 ( 5.590eV) - 0.1785893E+00 ( 4.860eV) - 0.1769731E+00 ( 4.816eV) - 0.1669751E+00 ( 4.544eV) - 0.1219125E+00 ( 3.317eV) - -0.5752137E-01 ( -1.565eV) - -0.6969385E-01 ( -1.896eV) - -0.1188030E+00 ( -3.233eV) - -0.1386060E+00 ( -3.772eV) - -0.1442048E+00 ( -3.924eV) - -0.1719251E+00 ( -4.678eV) - -0.1757640E+00 ( -4.783eV) - -0.2258185E+00 ( -6.145eV) - -0.2466530E+00 ( -6.712eV) - -0.2725975E+00 ( -7.418eV) - -0.3050237E+00 ( -8.300eV) - -0.4061504E+00 ( -11.052eV) - - Total PSPW energy : -0.2088227066E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307637E+01 - main loop : 0.128589E+02 - epilogue : 0.395370E-01 - total : 0.159748E+02 - cputime/step: 0.149522E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.106457E+00 0.123787E-02 - dot products : 0.235316E+01 0.273623E-01 - geodesic : 0.244316E+01 0.284089E-01 - ffm_dgemm : 0.478531E+00 0.556431E-02 - fmf_dgemm : 0.192521E+01 0.223861E-01 - m_diagonalize : 0.455284E-01 0.529400E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304548E+00 0.354125E-02 - local pseudopotentials : 0.574112E-03 0.667572E-05 - non-local pseudopotentials : 0.301544E+01 0.350633E-01 - hartree potentials : 0.111876E-01 0.130088E-03 - ion-ion interaction : 0.118032E+01 0.137246E-01 - structure factors : 0.930390E-01 0.108185E-02 - phase factors : 0.641346E-04 0.745751E-06 - masking and packing : 0.449106E+00 0.522216E-02 - queue fft : 0.407359E+01 0.473674E-01 - queue fft (serial) : 0.218955E+01 0.254599E-01 - queue fft (message passing): 0.156118E+01 0.181532E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:00 2011 <<< - Line search: - step= 0.90 grad=-9.3D-03 hess= 1.7D-02 energy= -208.822707 mode=bracket - new step= 0.27 predicted energy= -208.829500 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.497 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.079 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.063 beta= 93.382 gamma= 91.547 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63226331 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088243294E+03 -0.41702E-04 0.73885E-02 - 20 -0.2088244026E+03 -0.63675E-06 0.22813E-05 - 30 -0.2088244039E+03 -0.10954E-07 0.34080E-07 - 40 -0.2088244039E+03 -0.69544E-09 0.41389E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088244039E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2343381603E+02 ( 0.48820E+00/electron) - hartree energy : 0.4608915782E+02 ( 0.96019E+00/electron) - exc-corr energy : -0.5272857255E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2016261469E+03 ( -0.96012E+01/ion) - - kinetic (planewave) : 0.1488702234E+03 ( 0.31015E+01/electron) - V_local (planewave) : -0.1452976335E+03 ( -0.30270E+01/electron) - V_nl (planewave) : -0.4131432153E+01 ( -0.86072E-01/electron) - V_Coul (planewave) : 0.9217831564E+02 ( 0.19204E+01/electron) - V_xc. (planewave) : -0.6818565735E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425889644E+00 - - orbital energies: - 0.6177971E+00 ( 16.811eV) - 0.6105188E+00 ( 16.613eV) - 0.6075154E+00 ( 16.531eV) - 0.5815759E+00 ( 15.826eV) - 0.5698410E+00 ( 15.506eV) - 0.5609402E+00 ( 15.264eV) - 0.5302400E+00 ( 14.429eV) - 0.5193967E+00 ( 14.134eV) - 0.4944821E+00 ( 13.456eV) - 0.4916043E+00 ( 13.377eV) - 0.4813639E+00 ( 13.099eV) - 0.4696058E+00 ( 12.779eV) - 0.4656747E+00 ( 12.672eV) - 0.4530479E+00 ( 12.328eV) - 0.4494383E+00 ( 12.230eV) - 0.4303601E+00 ( 11.711eV) - 0.4231857E+00 ( 11.516eV) - 0.4183009E+00 ( 11.383eV) - 0.3901120E+00 ( 10.616eV) - 0.3656364E+00 ( 9.950eV) - 0.3600825E+00 ( 9.798eV) - 0.3392535E+00 ( 9.232eV) - 0.3288372E+00 ( 8.948eV) - 0.3258713E+00 ( 8.867eV) - 0.3066285E+00 ( 8.344eV) - 0.2963544E+00 ( 8.064eV) - 0.2941770E+00 ( 8.005eV) - 0.2923153E+00 ( 7.954eV) - 0.2666673E+00 ( 7.256eV) - 0.2388882E+00 ( 6.501eV) - 0.2164672E+00 ( 5.890eV) - 0.2052797E+00 ( 5.586eV) - 0.1790716E+00 ( 4.873eV) - 0.1761938E+00 ( 4.795eV) - 0.1668053E+00 ( 4.539eV) - 0.1215585E+00 ( 3.308eV) - -0.5670294E-01 ( -1.543eV) - -0.6960852E-01 ( -1.894eV) - -0.1177359E+00 ( -3.204eV) - -0.1382385E+00 ( -3.762eV) - -0.1437498E+00 ( -3.912eV) - -0.1707720E+00 ( -4.647eV) - -0.1749042E+00 ( -4.759eV) - -0.2266403E+00 ( -6.167eV) - -0.2462410E+00 ( -6.701eV) - -0.2721145E+00 ( -7.405eV) - -0.3051270E+00 ( -8.303eV) - -0.4063456E+00 ( -11.057eV) - - Total PSPW energy : -0.2088244039E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309296E+01 - main loop : 0.127899E+02 - epilogue : 0.364299E-01 - total : 0.159193E+02 - cputime/step: 0.150470E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105697E+00 0.124350E-02 - dot products : 0.243037E+01 0.285926E-01 - geodesic : 0.243025E+01 0.285912E-01 - ffm_dgemm : 0.456377E+00 0.536914E-02 - fmf_dgemm : 0.183132E+01 0.215450E-01 - m_diagonalize : 0.432432E-01 0.508743E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300745E+00 0.353818E-02 - local pseudopotentials : 0.621080E-03 0.730683E-05 - non-local pseudopotentials : 0.306234E+01 0.360276E-01 - hartree potentials : 0.122359E-01 0.143952E-03 - ion-ion interaction : 0.117974E+01 0.138793E-01 - structure factors : 0.947924E-01 0.111520E-02 - phase factors : 0.500679E-04 0.589034E-06 - masking and packing : 0.420643E+00 0.494874E-02 - queue fft : 0.395090E+01 0.464812E-01 - queue fft (serial) : 0.214719E+01 0.252610E-01 - queue fft (message passing): 0.149115E+01 0.175430E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.139 0.493 > - a2=< -0.071 10.995 0.081 > - a3=< -1.306 0.074 9.722 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.104 beta= 93.419 gamma= 91.530 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63221245 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088261208E+03 -0.44783E-05 0.77547E-03 - 20 -0.2088261288E+03 -0.72947E-07 0.25329E-06 - 30 -0.2088261290E+03 -0.12839E-08 0.39214E-08 - 40 -0.2088261290E+03 -0.85815E-09 0.41212E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088261290E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344160015E+02 ( 0.48837E+00/electron) - hartree energy : 0.4613088229E+02 ( 0.96106E+00/electron) - exc-corr energy : -0.5272646253E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015934683E+03 ( -0.95997E+01/ion) - - kinetic (planewave) : 0.1488639310E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1453670928E+03 ( -0.30285E+01/electron) - V_nl (planewave) : -0.4133918624E+01 ( -0.86123E-01/electron) - V_Coul (planewave) : 0.9226176458E+02 ( 0.19221E+01/electron) - V_xc. (planewave) : -0.6818308402E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425300206E+00 - - orbital energies: - 0.6183456E+00 ( 16.826eV) - 0.6104643E+00 ( 16.612eV) - 0.6071503E+00 ( 16.522eV) - 0.5826105E+00 ( 15.854eV) - 0.5695616E+00 ( 15.499eV) - 0.5609557E+00 ( 15.265eV) - 0.5301796E+00 ( 14.427eV) - 0.5194466E+00 ( 14.135eV) - 0.4945427E+00 ( 13.457eV) - 0.4916456E+00 ( 13.378eV) - 0.4812435E+00 ( 13.095eV) - 0.4697371E+00 ( 12.782eV) - 0.4661054E+00 ( 12.683eV) - 0.4532799E+00 ( 12.334eV) - 0.4495772E+00 ( 12.234eV) - 0.4298456E+00 ( 11.697eV) - 0.4236261E+00 ( 11.528eV) - 0.4179894E+00 ( 11.374eV) - 0.3901014E+00 ( 10.615eV) - 0.3656564E+00 ( 9.950eV) - 0.3601173E+00 ( 9.799eV) - 0.3393647E+00 ( 9.235eV) - 0.3287802E+00 ( 8.947eV) - 0.3260810E+00 ( 8.873eV) - 0.3068255E+00 ( 8.349eV) - 0.2966683E+00 ( 8.073eV) - 0.2939985E+00 ( 8.000eV) - 0.2926522E+00 ( 7.964eV) - 0.2666619E+00 ( 7.256eV) - 0.2391867E+00 ( 6.509eV) - 0.2163679E+00 ( 5.888eV) - 0.2052518E+00 ( 5.585eV) - 0.1792002E+00 ( 4.876eV) - 0.1758940E+00 ( 4.786eV) - 0.1667982E+00 ( 4.539eV) - 0.1214801E+00 ( 3.306eV) - -0.5644400E-01 ( -1.536eV) - -0.6960786E-01 ( -1.894eV) - -0.1173866E+00 ( -3.194eV) - -0.1381244E+00 ( -3.759eV) - -0.1436016E+00 ( -3.908eV) - -0.1703906E+00 ( -4.637eV) - -0.1746075E+00 ( -4.751eV) - -0.2268912E+00 ( -6.174eV) - -0.2460775E+00 ( -6.696eV) - -0.2719373E+00 ( -7.400eV) - -0.3051376E+00 ( -8.303eV) - -0.4063870E+00 ( -11.058eV) - - Total PSPW energy : -0.2088261290E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307691E+01 - main loop : 0.111079E+02 - epilogue : 0.358360E-01 - total : 0.142207E+02 - cputime/step: 0.154277E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.901794E-01 0.125249E-02 - dot products : 0.205905E+01 0.285979E-01 - geodesic : 0.206842E+01 0.287280E-01 - ffm_dgemm : 0.383611E+00 0.532793E-02 - fmf_dgemm : 0.156719E+01 0.217665E-01 - m_diagonalize : 0.365119E-01 0.507110E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254559E+00 0.353554E-02 - local pseudopotentials : 0.605106E-03 0.840425E-05 - non-local pseudopotentials : 0.265802E+01 0.369170E-01 - hartree potentials : 0.103891E-01 0.144293E-03 - ion-ion interaction : 0.117938E+01 0.163803E-01 - structure factors : 0.885265E-01 0.122953E-02 - phase factors : 0.510216E-04 0.708633E-06 - masking and packing : 0.357358E+00 0.496331E-02 - queue fft : 0.333981E+01 0.463863E-01 - queue fft (serial) : 0.181638E+01 0.252276E-01 - queue fft (message passing): 0.126335E+01 0.175465E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991254498722 48.00000000000000 8.7455012781845198E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.137 0.490 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.070 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.002 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.811 - alpha= 89.132 beta= 93.444 gamma= 91.518 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63217885 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088275873E+03 -0.22596E-05 0.35207E-03 - 20 -0.2088275913E+03 -0.36788E-07 0.13520E-06 - 30 -0.2088275914E+03 -0.69984E-09 0.22059E-08 - 40 -0.2088275914E+03 -0.38936E-09 0.20543E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088275914E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2344610086E+02 ( 0.48846E+00/electron) - hartree energy : 0.4615860327E+02 ( 0.96164E+00/electron) - exc-corr energy : -0.5272510201E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015714085E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1488567666E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1454148848E+03 ( -0.30295E+01/electron) - V_nl (planewave) : -0.4131565967E+01 ( -0.86074E-01/electron) - V_Coul (planewave) : 0.9231720654E+02 ( 0.19233E+01/electron) - V_xc. (planewave) : -0.6818142153E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8424922065E+00 - - orbital energies: - 0.6186110E+00 ( 16.833eV) - 0.6104519E+00 ( 16.611eV) - 0.6069269E+00 ( 16.515eV) - 0.5833374E+00 ( 15.874eV) - 0.5693000E+00 ( 15.492eV) - 0.5605962E+00 ( 15.255eV) - 0.5302899E+00 ( 14.430eV) - 0.5195646E+00 ( 14.138eV) - 0.4945845E+00 ( 13.458eV) - 0.4916040E+00 ( 13.377eV) - 0.4814181E+00 ( 13.100eV) - 0.4697319E+00 ( 12.782eV) - 0.4664376E+00 ( 12.693eV) - 0.4532808E+00 ( 12.334eV) - 0.4497050E+00 ( 12.237eV) - 0.4294810E+00 ( 11.687eV) - 0.4240470E+00 ( 11.539eV) - 0.4177807E+00 ( 11.368eV) - 0.3902314E+00 ( 10.619eV) - 0.3657566E+00 ( 9.953eV) - 0.3602096E+00 ( 9.802eV) - 0.3394505E+00 ( 9.237eV) - 0.3286738E+00 ( 8.944eV) - 0.3262918E+00 ( 8.879eV) - 0.3070466E+00 ( 8.355eV) - 0.2968748E+00 ( 8.078eV) - 0.2939093E+00 ( 7.998eV) - 0.2928628E+00 ( 7.969eV) - 0.2665817E+00 ( 7.254eV) - 0.2394399E+00 ( 6.516eV) - 0.2161773E+00 ( 5.883eV) - 0.2051798E+00 ( 5.583eV) - 0.1792778E+00 ( 4.878eV) - 0.1756660E+00 ( 4.780eV) - 0.1666500E+00 ( 4.535eV) - 0.1212868E+00 ( 3.300eV) - -0.5624788E-01 ( -1.531eV) - -0.6958001E-01 ( -1.893eV) - -0.1171367E+00 ( -3.187eV) - -0.1381028E+00 ( -3.758eV) - -0.1435551E+00 ( -3.906eV) - -0.1701240E+00 ( -4.629eV) - -0.1743971E+00 ( -4.746eV) - -0.2271168E+00 ( -6.180eV) - -0.2459830E+00 ( -6.694eV) - -0.2718056E+00 ( -7.396eV) - -0.3051990E+00 ( -8.305eV) - -0.4064164E+00 ( -11.059eV) - - Total PSPW energy : -0.2088275914E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308384E+01 - main loop : 0.110244E+02 - epilogue : 0.362859E-01 - total : 0.141445E+02 - cputime/step: 0.151019E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.927660E-01 0.127077E-02 - dot products : 0.201033E+01 0.275387E-01 - geodesic : 0.195013E+01 0.267141E-01 - ffm_dgemm : 0.383618E+00 0.525504E-02 - fmf_dgemm : 0.154300E+01 0.211370E-01 - m_diagonalize : 0.365980E-01 0.501342E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258236E+00 0.353749E-02 - local pseudopotentials : 0.629902E-03 0.862879E-05 - non-local pseudopotentials : 0.262168E+01 0.359134E-01 - hartree potentials : 0.100436E-01 0.137584E-03 - ion-ion interaction : 0.118007E+01 0.161653E-01 - structure factors : 0.882413E-01 0.120879E-02 - phase factors : 0.500679E-04 0.685862E-06 - masking and packing : 0.372078E+00 0.509696E-02 - queue fft : 0.342258E+01 0.468847E-01 - queue fft (serial) : 0.184509E+01 0.252752E-01 - queue fft (message passing): 0.130529E+01 0.178807E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995886044490 48.00000000000000 4.1139555101210590E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.139 0.493 > - a2=< -0.071 10.995 0.081 > - a3=< -1.306 0.074 9.722 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.104 beta= 93.419 gamma= 91.530 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63221245 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088261446E+03 -0.22063E-05 0.33961E-03 - 20 -0.2088261486E+03 -0.36427E-07 0.13494E-06 - 30 -0.2088261487E+03 -0.58569E-09 0.22274E-08 - 40 -0.2088261487E+03 -0.38081E-09 0.19980E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:43:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088261487E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344201092E+02 ( 0.48838E+00/electron) - hartree energy : 0.4612889541E+02 ( 0.96102E+00/electron) - exc-corr energy : -0.5272637482E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015958642E+03 ( -0.95998E+01/ion) - - kinetic (planewave) : 0.1488634578E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1453624362E+03 ( -0.30284E+01/electron) - V_nl (planewave) : -0.4133826701E+01 ( -0.86121E-01/electron) - V_Coul (planewave) : 0.9225779082E+02 ( 0.19220E+01/electron) - V_xc. (planewave) : -0.6818297479E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425267607E+00 - - orbital energies: - 0.6183449E+00 ( 16.826eV) - 0.6104301E+00 ( 16.611eV) - 0.6071424E+00 ( 16.521eV) - 0.5826130E+00 ( 15.854eV) - 0.5695430E+00 ( 15.498eV) - 0.5609574E+00 ( 15.265eV) - 0.5301932E+00 ( 14.427eV) - 0.5194432E+00 ( 14.135eV) - 0.4945585E+00 ( 13.458eV) - 0.4916581E+00 ( 13.379eV) - 0.4812210E+00 ( 13.095eV) - 0.4697559E+00 ( 12.783eV) - 0.4661241E+00 ( 12.684eV) - 0.4532790E+00 ( 12.334eV) - 0.4495723E+00 ( 12.234eV) - 0.4298383E+00 ( 11.697eV) - 0.4236389E+00 ( 11.528eV) - 0.4179769E+00 ( 11.374eV) - 0.3900924E+00 ( 10.615eV) - 0.3656498E+00 ( 9.950eV) - 0.3601283E+00 ( 9.800eV) - 0.3393840E+00 ( 9.235eV) - 0.3287848E+00 ( 8.947eV) - 0.3260923E+00 ( 8.873eV) - 0.3068289E+00 ( 8.349eV) - 0.2966723E+00 ( 8.073eV) - 0.2940180E+00 ( 8.001eV) - 0.2926574E+00 ( 7.964eV) - 0.2666715E+00 ( 7.257eV) - 0.2391807E+00 ( 6.508eV) - 0.2163623E+00 ( 5.888eV) - 0.2052582E+00 ( 5.585eV) - 0.1792149E+00 ( 4.877eV) - 0.1759101E+00 ( 4.787eV) - 0.1668298E+00 ( 4.540eV) - 0.1215085E+00 ( 3.306eV) - -0.5643600E-01 ( -1.536eV) - -0.6963070E-01 ( -1.895eV) - -0.1174030E+00 ( -3.195eV) - -0.1381224E+00 ( -3.759eV) - -0.1435982E+00 ( -3.908eV) - -0.1703740E+00 ( -4.636eV) - -0.1745898E+00 ( -4.751eV) - -0.2268693E+00 ( -6.173eV) - -0.2460715E+00 ( -6.696eV) - -0.2719533E+00 ( -7.400eV) - -0.3051228E+00 ( -8.303eV) - -0.4063578E+00 ( -11.058eV) - - Total PSPW energy : -0.2088261487E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308614E+01 - main loop : 0.111958E+02 - epilogue : 0.365829E-01 - total : 0.143185E+02 - cputime/step: 0.149277E+00 ( 75 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.969751E-01 0.129300E-02 - dot products : 0.197161E+01 0.262882E-01 - geodesic : 0.195755E+01 0.261006E-01 - ffm_dgemm : 0.398413E+00 0.531217E-02 - fmf_dgemm : 0.161065E+01 0.214753E-01 - m_diagonalize : 0.371399E-01 0.495199E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265861E+00 0.354481E-02 - local pseudopotentials : 0.656843E-03 0.875791E-05 - non-local pseudopotentials : 0.262047E+01 0.349395E-01 - hartree potentials : 0.995302E-02 0.132707E-03 - ion-ion interaction : 0.118044E+01 0.157392E-01 - structure factors : 0.871222E-01 0.116163E-02 - phase factors : 0.650883E-04 0.867844E-06 - masking and packing : 0.407248E+00 0.542998E-02 - queue fft : 0.356282E+01 0.475043E-01 - queue fft (serial) : 0.190544E+01 0.254058E-01 - queue fft (message passing): 0.138454E+01 0.184606E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:43:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:43:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.139 0.493 > - a2=< -0.071 10.995 0.081 > - a3=< -1.306 0.074 9.722 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.104 beta= 93.419 gamma= 91.530 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1646 waves 1646 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63221245 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:43:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088261855E+03 -0.43731E-07 0.91835E-05 - 20 -0.2088261855E+03 -0.82571E-09 0.30699E-08 - 30 -0.2088261855E+03 -0.56002E-09 0.31563E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088261855E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2344282557E+02 ( 0.48839E+00/electron) - hartree energy : 0.4612492212E+02 ( 0.96094E+00/electron) - exc-corr energy : -0.5272620186E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2016006463E+03 ( -0.96000E+01/ion) - - kinetic (planewave) : 0.1488625017E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1453531464E+03 ( -0.30282E+01/electron) - V_nl (planewave) : -0.4133614747E+01 ( -0.86117E-01/electron) - V_Coul (planewave) : 0.9224984424E+02 ( 0.19219E+01/electron) - V_xc. (planewave) : -0.6818275914E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8425202767E+00 - - orbital energies: - 0.6183434E+00 ( 16.826eV) - 0.6103621E+00 ( 16.609eV) - 0.6071272E+00 ( 16.521eV) - 0.5826180E+00 ( 15.854eV) - 0.5695057E+00 ( 15.497eV) - 0.5609614E+00 ( 15.265eV) - 0.5302206E+00 ( 14.428eV) - 0.5194367E+00 ( 14.135eV) - 0.4945901E+00 ( 13.459eV) - 0.4916830E+00 ( 13.379eV) - 0.4811763E+00 ( 13.094eV) - 0.4697930E+00 ( 12.784eV) - 0.4661611E+00 ( 12.685eV) - 0.4532777E+00 ( 12.334eV) - 0.4495634E+00 ( 12.233eV) - 0.4298236E+00 ( 11.696eV) - 0.4236648E+00 ( 11.529eV) - 0.4179522E+00 ( 11.373eV) - 0.3900742E+00 ( 10.615eV) - 0.3656368E+00 ( 9.950eV) - 0.3601505E+00 ( 9.800eV) - 0.3394218E+00 ( 9.236eV) - 0.3287942E+00 ( 8.947eV) - 0.3261144E+00 ( 8.874eV) - 0.3068355E+00 ( 8.349eV) - 0.2966801E+00 ( 8.073eV) - 0.2940566E+00 ( 8.002eV) - 0.2926676E+00 ( 7.964eV) - 0.2666902E+00 ( 7.257eV) - 0.2391688E+00 ( 6.508eV) - 0.2163516E+00 ( 5.887eV) - 0.2052707E+00 ( 5.586eV) - 0.1792435E+00 ( 4.878eV) - 0.1759419E+00 ( 4.788eV) - 0.1668918E+00 ( 4.541eV) - 0.1215644E+00 ( 3.308eV) - -0.5641954E-01 ( -1.535eV) - -0.6967562E-01 ( -1.896eV) - -0.1174350E+00 ( -3.196eV) - -0.1381191E+00 ( -3.758eV) - -0.1435916E+00 ( -3.907eV) - -0.1703416E+00 ( -4.635eV) - -0.1745550E+00 ( -4.750eV) - -0.2268257E+00 ( -6.172eV) - -0.2460596E+00 ( -6.696eV) - -0.2719848E+00 ( -7.401eV) - -0.3050943E+00 ( -8.302eV) - -0.4063004E+00 ( -11.056eV) - - Total PSPW energy : -0.2088261855E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.220560E+00 - main loop : 0.780236E+01 - epilogue : 0.356390E-01 - total : 0.805856E+01 - cputime/step: 0.156047E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.632339E-01 0.126468E-02 - dot products : 0.143873E+01 0.287746E-01 - geodesic : 0.138286E+01 0.276572E-01 - ffm_dgemm : 0.257113E+00 0.514226E-02 - fmf_dgemm : 0.106002E+01 0.212004E-01 - m_diagonalize : 0.244913E-01 0.489826E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.176867E+00 0.353734E-02 - local pseudopotentials : 0.748873E-03 0.149775E-04 - non-local pseudopotentials : 0.191066E+01 0.382132E-01 - hartree potentials : 0.719953E-02 0.143991E-03 - ion-ion interaction : 0.884759E+00 0.176952E-01 - structure factors : 0.656860E-01 0.131372E-02 - phase factors : 0.650883E-04 0.130177E-05 - masking and packing : 0.247059E+00 0.494118E-02 - queue fft : 0.230980E+01 0.461959E-01 - queue fft (serial) : 0.125825E+01 0.251651E-01 - queue fft (message passing): 0.869964E+00 0.173993E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:07 2011 <<< -warning: line search wanted E= -208.829500 found E= -208.824404 Giving up search, set alpha= 0.03 - - -------- - Step 90 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14612195 5.08296130 3.31645085 - 2 Si 14.0000 4.12259953 5.84700441 6.97838098 - 3 Si 14.0000 1.23618778 9.73229311 4.36182822 - 4 Si 14.0000 4.03253371 1.19767259 5.93300362 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.87285832 7.77682759 8.88450539 - 7 Mg 12.0000 4.39586317 3.15313811 1.41032644 - 8 O 8.0000 0.68500769 8.25800320 1.83154888 - 9 O 8.0000 4.58371379 2.67196251 8.46328295 - 10 O 8.0000 3.53305523 6.86799514 3.99237300 - 11 O 8.0000 1.73566625 4.06197057 6.30245883 - 12 O 8.0000 1.54488374 4.50000549 0.44447238 - 13 O 8.0000 3.72383774 6.42996022 9.85035946 - 14 O 8.0000 1.82941575 1.41402957 2.62377192 - 15 O 8.0000 3.43930574 9.51593614 7.67105991 - 16 O 8.0000 4.79711525 10.48098093 3.60789097 - 17 O 8.0000 0.47160623 0.44898477 6.68694087 - 18 O 8.0000 0.03659123 7.33058886 5.78349322 - 19 O 8.0000 5.23213025 3.59937685 4.51133861 - 20 H 1.0000 5.04464278 7.40191412 2.68641364 - 21 H 1.0000 0.22407870 3.52805159 7.60841820 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.138 0.492 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.073 9.723 > - a= 6.665 b= 10.996 c= 9.810 - alpha= 89.111 beta= 93.425 gamma= 91.527 - omega= 717.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.047 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991255667428 48.00000000000000 8.7443325718083997E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.138 0.492 > - a2=< -0.071 10.996 0.080 > - a3=< -1.306 0.073 9.723 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.047 -0.005 0.640 > - lattice: a= 6.665 b= 10.996 c= 9.810 - alpha= 89.111 beta= 93.425 gamma= 91.527 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63220403 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088221156E+03 -0.16911E-06 0.29834E-04 - 20 -0.2088221159E+03 -0.33441E-08 0.12310E-07 - 30 -0.2088221159E+03 -0.95552E-09 0.73281E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088221159E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2344316012E+02 ( 0.48840E+00/electron) - hartree energy : 0.4613355534E+02 ( 0.96112E+00/electron) - exc-corr energy : -0.5272524759E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015879739E+03 ( -0.95994E+01/ion) - - kinetic (planewave) : 0.1488489335E+03 ( 0.31010E+01/electron) - V_local (planewave) : -0.1453666151E+03 ( -0.30285E+01/electron) - V_nl (planewave) : -0.4124768119E+01 ( -0.85933E-01/electron) - V_Coul (planewave) : 0.9226711068E+02 ( 0.19222E+01/electron) - V_xc. (planewave) : -0.6818150087E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8425036742E+00 - - orbital energies: - 0.6184645E+00 ( 16.829eV) - 0.6104600E+00 ( 16.612eV) - 0.6071537E+00 ( 16.522eV) - 0.5828076E+00 ( 15.859eV) - 0.5694462E+00 ( 15.496eV) - 0.5609514E+00 ( 15.264eV) - 0.5303561E+00 ( 14.432eV) - 0.5194642E+00 ( 14.135eV) - 0.4945250E+00 ( 13.457eV) - 0.4916211E+00 ( 13.378eV) - 0.4813512E+00 ( 13.098eV) - 0.4698126E+00 ( 12.784eV) - 0.4662356E+00 ( 12.687eV) - 0.4532764E+00 ( 12.334eV) - 0.4496140E+00 ( 12.235eV) - 0.4297535E+00 ( 11.694eV) - 0.4237366E+00 ( 11.531eV) - 0.4179676E+00 ( 11.374eV) - 0.3901092E+00 ( 10.615eV) - 0.3656941E+00 ( 9.951eV) - 0.3602056E+00 ( 9.802eV) - 0.3393853E+00 ( 9.235eV) - 0.3287535E+00 ( 8.946eV) - 0.3261156E+00 ( 8.874eV) - 0.3070113E+00 ( 8.354eV) - 0.2968057E+00 ( 8.077eV) - 0.2939433E+00 ( 7.999eV) - 0.2926753E+00 ( 7.964eV) - 0.2666380E+00 ( 7.256eV) - 0.2392275E+00 ( 6.510eV) - 0.2163282E+00 ( 5.887eV) - 0.2052278E+00 ( 5.585eV) - 0.1792310E+00 ( 4.877eV) - 0.1758308E+00 ( 4.785eV) - 0.1668028E+00 ( 4.539eV) - 0.1214547E+00 ( 3.305eV) - -0.5645069E-01 ( -1.536eV) - -0.6965450E-01 ( -1.895eV) - -0.1173746E+00 ( -3.194eV) - -0.1381427E+00 ( -3.759eV) - -0.1436164E+00 ( -3.908eV) - -0.1703743E+00 ( -4.636eV) - -0.1746100E+00 ( -4.751eV) - -0.2269745E+00 ( -6.176eV) - -0.2461034E+00 ( -6.697eV) - -0.2719482E+00 ( -7.400eV) - -0.3051775E+00 ( -8.304eV) - -0.4064304E+00 ( -11.060eV) - - Total PSPW energy : -0.2088221159E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00691 -0.00920 -0.00305 ) - 2 Si ( -0.00691 0.00920 0.00305 ) - 3 Si ( -0.00903 0.00456 -0.00999 ) - 4 Si ( 0.00903 -0.00456 0.00999 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00722 0.00139 -0.00434 ) - 7 Mg ( 0.00722 -0.00139 0.00434 ) - 8 O ( -0.01154 0.00915 0.00672 ) - 9 O ( 0.01154 -0.00915 -0.00672 ) - 10 O ( 0.01045 0.00714 0.00447 ) - 11 O ( -0.01045 -0.00714 -0.00447 ) - 12 O ( 0.00987 -0.00384 0.04517 ) - 13 O ( -0.00987 0.00384 -0.04517 ) - 14 O ( -0.00741 -0.02232 -0.00150 ) - 15 O ( 0.00741 0.02232 0.00150 ) - 16 O ( -0.00365 0.01406 0.02636 ) - 17 O ( 0.00365 -0.01406 -0.02636 ) - 18 O ( 0.00359 0.01319 0.02787 ) - 19 O ( -0.00359 -0.01319 -0.02787 ) - 20 H ( -0.00921 0.00215 -0.00535 ) - 21 H ( 0.00921 -0.00215 0.00535 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.105401E+00 - |F|/nion = 0.501909E-02 - max|Fatom|= 0.463945E-01 ( 2.386eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00374 0.03674 -0.02265 ) - ( 0.05343 0.00009 -0.03577 ) - ( -0.02289 -0.02986 0.05007 ) - =================================================== - |S| = 0.99666E-01 - pressure = 0.180E-01 au - = 0.529E+01 Mbar - = 0.529E+03 GPa - = 0.522E+07 atm - - - dE/da = 0.00093 - dE/db = -0.00036 - dE/dc = 0.05237 - dE/dalpha = 0.35795 - dE/dbeta = 0.15680 - dE/dgamma = -0.35728 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309506E+01 - main loop : 0.126296E+02 - epilogue : 0.362220E-01 - total : 0.157609E+02 - cputime/step: 0.233882E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.949574E-01 0.175847E-02 - dot products : 0.167540E+01 0.310259E-01 - geodesic : 0.133908E+01 0.247977E-01 - ffm_dgemm : 0.286558E+00 0.530663E-02 - fmf_dgemm : 0.111187E+01 0.205902E-01 - m_diagonalize : 0.272908E-01 0.505386E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191175E+00 0.354028E-02 - local pseudopotentials : 0.471067E-02 0.872347E-04 - non-local pseudopotentials : 0.223240E+01 0.413407E-01 - hartree potentials : 0.759840E-02 0.140711E-03 - ion-ion interaction : 0.182822E+01 0.338558E-01 - structure factors : 0.823240E-01 0.152452E-02 - phase factors : 0.479221E-04 0.887447E-06 - masking and packing : 0.283931E+00 0.525799E-02 - queue fft : 0.248476E+01 0.460141E-01 - queue fft (serial) : 0.135847E+01 0.251568E-01 - queue fft (message passing): 0.927001E+00 0.171667E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:22 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 90 -208.82211589 6.1D-03 0.42599 0.12002 0.00016 0.00094 6822.5 - ok ok - - Forcing step in negative mode 1 eval=-7.5D+00 grad= 4.2D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995911591017 48.00000000000001 4.0884089827386561E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.497 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.082 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.047 beta= 93.379 gamma= 91.553 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63226801 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088255994E+03 -0.32852E-03 0.70004E-01 - 20 -0.2088261745E+03 -0.48265E-05 0.17227E-04 - 30 -0.2088261843E+03 -0.86430E-07 0.25640E-06 - 40 -0.2088261845E+03 -0.15639E-08 0.36621E-08 - 50 -0.2088261845E+03 -0.61092E-09 0.12412E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088261845E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2336904280E+02 ( 0.48686E+00/electron) - hartree energy : 0.4578207772E+02 ( 0.95379E+00/electron) - exc-corr energy : -0.5274123429E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2018727005E+03 ( -0.96130E+01/ion) - - kinetic (planewave) : 0.1489547141E+03 ( 0.31032E+01/electron) - V_local (planewave) : -0.1448137567E+03 ( -0.30170E+01/electron) - V_nl (planewave) : -0.4135284835E+01 ( -0.86152E-01/electron) - V_Coul (planewave) : 0.9156415544E+02 ( 0.19076E+01/electron) - V_xc. (planewave) : -0.6820078514E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8431131035E+00 - - orbital energies: - 0.6144645E+00 ( 16.721eV) - 0.6109615E+00 ( 16.625eV) - 0.6102448E+00 ( 16.606eV) - 0.5722960E+00 ( 15.573eV) - 0.5709731E+00 ( 15.537eV) - 0.5623614E+00 ( 15.303eV) - 0.5313620E+00 ( 14.459eV) - 0.5187557E+00 ( 14.116eV) - 0.4927575E+00 ( 13.409eV) - 0.4898134E+00 ( 13.329eV) - 0.4816446E+00 ( 13.106eV) - 0.4688271E+00 ( 12.758eV) - 0.4622180E+00 ( 12.578eV) - 0.4509475E+00 ( 12.271eV) - 0.4475457E+00 ( 12.178eV) - 0.4341574E+00 ( 11.814eV) - 0.4199141E+00 ( 11.427eV) - 0.4196345E+00 ( 11.419eV) - 0.3892193E+00 ( 10.591eV) - 0.3657126E+00 ( 9.952eV) - 0.3589686E+00 ( 9.768eV) - 0.3381501E+00 ( 9.202eV) - 0.3291970E+00 ( 8.958eV) - 0.3239859E+00 ( 8.816eV) - 0.3059950E+00 ( 8.327eV) - 0.2963627E+00 ( 8.065eV) - 0.2942031E+00 ( 8.006eV) - 0.2874173E+00 ( 7.821eV) - 0.2678875E+00 ( 7.290eV) - 0.2358667E+00 ( 6.418eV) - 0.2197436E+00 ( 5.980eV) - 0.2068337E+00 ( 5.628eV) - 0.1774653E+00 ( 4.829eV) - 0.1766016E+00 ( 4.806eV) - 0.1684053E+00 ( 4.583eV) - 0.1231255E+00 ( 3.350eV) - -0.5927534E-01 ( -1.613eV) - -0.7067379E-01 ( -1.923eV) - -0.1206179E+00 ( -3.282eV) - -0.1392960E+00 ( -3.790eV) - -0.1440352E+00 ( -3.919eV) - -0.1726055E+00 ( -4.697eV) - -0.1780542E+00 ( -4.845eV) - -0.2244286E+00 ( -6.107eV) - -0.2472532E+00 ( -6.728eV) - -0.2738663E+00 ( -7.452eV) - -0.3038206E+00 ( -8.267eV) - -0.4055715E+00 ( -11.036eV) - - Total PSPW energy : -0.2088261845E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310022E+01 - main loop : 0.144903E+02 - epilogue : 0.362911E-01 - total : 0.176269E+02 - cputime/step: 0.152530E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.121109E+00 0.127483E-02 - dot products : 0.269768E+01 0.283967E-01 - geodesic : 0.282438E+01 0.297303E-01 - ffm_dgemm : 0.531735E+00 0.559721E-02 - fmf_dgemm : 0.210181E+01 0.221243E-01 - m_diagonalize : 0.498571E-01 0.524812E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336482E+00 0.354192E-02 - local pseudopotentials : 0.611782E-03 0.643981E-05 - non-local pseudopotentials : 0.332205E+01 0.349690E-01 - hartree potentials : 0.128691E-01 0.135464E-03 - ion-ion interaction : 0.147521E+01 0.155285E-01 - structure factors : 0.111641E+00 0.117517E-02 - phase factors : 0.541210E-04 0.569695E-06 - masking and packing : 0.489900E+00 0.515684E-02 - queue fft : 0.447675E+01 0.471236E-01 - queue fft (serial) : 0.240573E+01 0.253235E-01 - queue fft (message passing): 0.171650E+01 0.180684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:40 2011 <<< - Line search: - step= 0.50 grad=-2.9D-02 hess= 4.2D-02 energy= -208.826185 mode=downhill - new step= 0.35 predicted energy= -208.827159 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.495 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.079 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.066 beta= 93.393 gamma= 91.545 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63224835 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088273340E+03 -0.29308E-04 0.65778E-02 - 20 -0.2088273846E+03 -0.42220E-06 0.15463E-05 - 30 -0.2088273855E+03 -0.75682E-08 0.22720E-07 - 40 -0.2088273855E+03 -0.89659E-09 0.20301E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088273855E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2339086809E+02 ( 0.48731E+00/electron) - hartree energy : 0.4588471398E+02 ( 0.95593E+00/electron) - exc-corr energy : -0.5273636962E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017921303E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1489226594E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449709454E+03 ( -0.30202E+01/electron) - V_nl (planewave) : -0.4135313615E+01 ( -0.86152E-01/electron) - V_Coul (planewave) : 0.9176942796E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819496033E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8429327801E+00 - - orbital energies: - 0.6154318E+00 ( 16.747eV) - 0.6107428E+00 ( 16.619eV) - 0.6091777E+00 ( 16.577eV) - 0.5746416E+00 ( 15.637eV) - 0.5714068E+00 ( 15.549eV) - 0.5618869E+00 ( 15.290eV) - 0.5309534E+00 ( 14.448eV) - 0.5189932E+00 ( 14.123eV) - 0.4932435E+00 ( 13.422eV) - 0.4903338E+00 ( 13.343eV) - 0.4815147E+00 ( 13.103eV) - 0.4690755E+00 ( 12.764eV) - 0.4634677E+00 ( 12.612eV) - 0.4516246E+00 ( 12.289eV) - 0.4481014E+00 ( 12.194eV) - 0.4328029E+00 ( 11.777eV) - 0.4208716E+00 ( 11.453eV) - 0.4195328E+00 ( 11.416eV) - 0.3895191E+00 ( 10.599eV) - 0.3656657E+00 ( 9.950eV) - 0.3593713E+00 ( 9.779eV) - 0.3385086E+00 ( 9.211eV) - 0.3290568E+00 ( 8.954eV) - 0.3246916E+00 ( 8.835eV) - 0.3062208E+00 ( 8.333eV) - 0.2955445E+00 ( 8.042eV) - 0.2949806E+00 ( 8.027eV) - 0.2890802E+00 ( 7.866eV) - 0.2674875E+00 ( 7.279eV) - 0.2368947E+00 ( 6.446eV) - 0.2186973E+00 ( 5.951eV) - 0.2062478E+00 ( 5.612eV) - 0.1780160E+00 ( 4.844eV) - 0.1764108E+00 ( 4.800eV) - 0.1680018E+00 ( 4.572eV) - 0.1226308E+00 ( 3.337eV) - -0.5846096E-01 ( -1.591eV) - -0.7029965E-01 ( -1.913eV) - -0.1196301E+00 ( -3.255eV) - -0.1388643E+00 ( -3.779eV) - -0.1439109E+00 ( -3.916eV) - -0.1718976E+00 ( -4.678eV) - -0.1770129E+00 ( -4.817eV) - -0.2251691E+00 ( -6.127eV) - -0.2468836E+00 ( -6.718eV) - -0.2732431E+00 ( -7.435eV) - -0.3042106E+00 ( -8.278eV) - -0.4058114E+00 ( -11.043eV) - - Total PSPW energy : -0.2088273855E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307057E+01 - main loop : 0.118270E+02 - epilogue : 0.355270E-01 - total : 0.149330E+02 - cputime/step: 0.149708E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.998428E-01 0.126383E-02 - dot products : 0.214676E+01 0.271742E-01 - geodesic : 0.214271E+01 0.271229E-01 - ffm_dgemm : 0.435988E+00 0.551884E-02 - fmf_dgemm : 0.173754E+01 0.219942E-01 - m_diagonalize : 0.408900E-01 0.517595E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279645E+00 0.353981E-02 - local pseudopotentials : 0.618935E-03 0.783462E-05 - non-local pseudopotentials : 0.278105E+01 0.352031E-01 - hartree potentials : 0.109634E-01 0.138778E-03 - ion-ion interaction : 0.117987E+01 0.149350E-01 - structure factors : 0.910339E-01 0.115233E-02 - phase factors : 0.619888E-04 0.784669E-06 - masking and packing : 0.398050E+00 0.503861E-02 - queue fft : 0.370362E+01 0.468813E-01 - queue fft (serial) : 0.199991E+01 0.253153E-01 - queue fft (message passing): 0.140791E+01 0.178217E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:44:55 2011 <<< - - -------- - Step 91 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17665903 5.05397556 3.33357950 - 2 Si 14.0000 4.09205974 5.88050648 6.96497033 - 3 Si 14.0000 1.20219713 9.75756776 4.33424225 - 4 Si 14.0000 4.06652164 1.17691428 5.96430758 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82737759 7.74490501 8.85932345 - 7 Mg 12.0000 4.44134118 3.18957703 1.43922638 - 8 O 8.0000 0.67106290 8.25014468 1.84589892 - 9 O 8.0000 4.59765587 2.68433736 8.45265091 - 10 O 8.0000 3.53675635 6.88494225 4.00120407 - 11 O 8.0000 1.73196242 4.04953979 6.29734576 - 12 O 8.0000 1.57223717 4.46555518 0.46655033 - 13 O 8.0000 3.69648161 6.46892686 9.83199950 - 14 O 8.0000 1.84655490 1.39865192 2.60399571 - 15 O 8.0000 3.42216388 9.53583013 7.69455412 - 16 O 8.0000 4.80100274 10.50048414 3.60792705 - 17 O 8.0000 0.46771603 0.43399790 6.69062278 - 18 O 8.0000 0.04681737 7.33556563 5.80955990 - 19 O 8.0000 5.22190140 3.59891642 4.48898993 - 20 H 1.0000 5.01408689 7.37860425 2.66406961 - 21 H 1.0000 0.25463188 3.55587780 7.63448022 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.140 0.495 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.079 9.721 > - a= 6.666 b= 10.996 c= 9.809 - alpha= 89.066 beta= 93.393 gamma= 91.545 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:44:55 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.495 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.079 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.066 beta= 93.393 gamma= 91.545 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63224835 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:44:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088273855E+03 -0.40060E-09 0.33925E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:44:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088273855E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2339086793E+02 ( 0.48731E+00/electron) - hartree energy : 0.4588471379E+02 ( 0.95593E+00/electron) - exc-corr energy : -0.5273636954E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017921303E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1489226589E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449709445E+03 ( -0.30202E+01/electron) - V_nl (planewave) : -0.4135313824E+01 ( -0.86152E-01/electron) - V_Coul (planewave) : 0.9176942758E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819496023E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8429327807E+00 - - orbital energies: - 0.6154318E+00 ( 16.747eV) - 0.6107428E+00 ( 16.619eV) - 0.6091776E+00 ( 16.577eV) - 0.5746416E+00 ( 15.637eV) - 0.5714068E+00 ( 15.549eV) - 0.5618869E+00 ( 15.290eV) - 0.5309533E+00 ( 14.448eV) - 0.5189932E+00 ( 14.123eV) - 0.4932435E+00 ( 13.422eV) - 0.4903338E+00 ( 13.343eV) - 0.4815147E+00 ( 13.103eV) - 0.4690755E+00 ( 12.764eV) - 0.4634677E+00 ( 12.612eV) - 0.4516246E+00 ( 12.289eV) - 0.4481014E+00 ( 12.194eV) - 0.4328029E+00 ( 11.777eV) - 0.4208716E+00 ( 11.453eV) - 0.4195328E+00 ( 11.416eV) - 0.3895191E+00 ( 10.599eV) - 0.3656657E+00 ( 9.950eV) - 0.3593713E+00 ( 9.779eV) - 0.3385086E+00 ( 9.211eV) - 0.3290568E+00 ( 8.954eV) - 0.3246916E+00 ( 8.835eV) - 0.3062208E+00 ( 8.333eV) - 0.2955444E+00 ( 8.042eV) - 0.2949806E+00 ( 8.027eV) - 0.2890802E+00 ( 7.866eV) - 0.2674875E+00 ( 7.279eV) - 0.2368947E+00 ( 6.446eV) - 0.2186973E+00 ( 5.951eV) - 0.2062478E+00 ( 5.612eV) - 0.1780161E+00 ( 4.844eV) - 0.1764108E+00 ( 4.800eV) - 0.1680018E+00 ( 4.572eV) - 0.1226309E+00 ( 3.337eV) - -0.5846097E-01 ( -1.591eV) - -0.7029965E-01 ( -1.913eV) - -0.1196301E+00 ( -3.255eV) - -0.1388643E+00 ( -3.779eV) - -0.1439109E+00 ( -3.916eV) - -0.1718976E+00 ( -4.678eV) - -0.1770129E+00 ( -4.817eV) - -0.2251691E+00 ( -6.127eV) - -0.2468836E+00 ( -6.718eV) - -0.2732431E+00 ( -7.435eV) - -0.3042106E+00 ( -8.278eV) - -0.4058114E+00 ( -11.043eV) - - Total PSPW energy : -0.2088273855E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00194 -0.00695 -0.00208 ) - 2 Si ( 0.00194 0.00695 0.00208 ) - 3 Si ( -0.00846 -0.00024 0.00141 ) - 4 Si ( 0.00846 0.00024 -0.00141 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00666 0.01211 0.01926 ) - 7 Mg ( 0.00666 -0.01211 -0.01926 ) - 8 O ( -0.00226 0.00711 -0.01946 ) - 9 O ( 0.00226 -0.00711 0.01946 ) - 10 O ( 0.00551 -0.00363 0.00821 ) - 11 O ( -0.00551 0.00363 -0.00821 ) - 12 O ( 0.00096 0.01346 0.03988 ) - 13 O ( -0.00096 -0.01346 -0.03988 ) - 14 O ( -0.00881 -0.00701 0.00473 ) - 15 O ( 0.00881 0.00701 -0.00473 ) - 16 O ( -0.00450 -0.00371 0.03581 ) - 17 O ( 0.00450 0.00371 -0.03581 ) - 18 O ( -0.00485 0.00664 -0.00403 ) - 19 O ( 0.00485 -0.00664 0.00403 ) - 20 H ( -0.00509 0.00426 -0.00616 ) - 21 H ( 0.00509 -0.00426 0.00616 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.963386E-01 - |F|/nion = 0.458755E-02 - max|Fatom|= 0.420979E-01 ( 2.165eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00042 0.03792 -0.03282 ) - ( 0.05541 0.00219 -0.03540 ) - ( -0.04068 -0.02957 0.03641 ) - =================================================== - |S| = 0.10343E+00 - pressure = 0.130E-01 au - = 0.383E+01 Mbar - = 0.383E+03 GPa - = 0.378E+07 atm - - - dE/da = -0.00377 - dE/db = 0.00172 - dE/dc = 0.04016 - dE/dalpha = 0.35606 - dE/dbeta = 0.27357 - dE/dgamma = -0.37077 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224097E+00 - main loop : 0.564474E+01 - epilogue : 0.401371E-01 - total : 0.590897E+01 - cputime/step: 0.141118E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.333929E-01 0.834823E-02 - dot products : 0.323788E+00 0.809470E-01 - geodesic : 0.440750E-01 0.110188E-01 - ffm_dgemm : 0.135119E-01 0.337797E-02 - fmf_dgemm : 0.405965E-01 0.101491E-01 - m_diagonalize : 0.227690E-02 0.569224E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142500E-01 0.356251E-02 - local pseudopotentials : 0.515294E-02 0.128824E-02 - non-local pseudopotentials : 0.537220E+00 0.134305E+00 - hartree potentials : 0.580788E-03 0.145197E-03 - ion-ion interaction : 0.126271E+01 0.315677E+00 - structure factors : 0.327194E-01 0.817984E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.463982E-01 0.115995E-01 - queue fft : 0.183492E+00 0.458730E-01 - queue fft (serial) : 0.101500E+00 0.253751E-01 - queue fft (message passing): 0.674779E-01 0.168695E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 91 -208.82738552 -5.3D-03 0.38746 0.11175 0.00279 0.00736 6861.0 - - - Forcing step in negative mode 1 eval=-7.5D+00 grad= 3.7D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982910122650 48.00000000000000 1.7089877350429106E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.147 0.519 > - a2=< -0.075 10.995 0.088 > - a3=< -1.300 0.105 9.716 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.667 b= 10.995 c= 9.803 - alpha= 88.883 beta= 93.172 gamma= 91.621 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63253439 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088255428E+03 -0.11086E-04 0.15959E-02 - 20 -0.2088255623E+03 -0.14288E-06 0.55143E-06 - 30 -0.2088255626E+03 -0.24136E-08 0.76953E-08 - 40 -0.2088255626E+03 -0.80240E-09 0.38578E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088255626E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2337703860E+02 ( 0.48702E+00/electron) - hartree energy : 0.4589701489E+02 ( 0.95619E+00/electron) - exc-corr energy : -0.5274395578E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017664491E+03 ( -0.96079E+01/ion) - - kinetic (planewave) : 0.1489469015E+03 ( 0.31031E+01/electron) - V_local (planewave) : -0.1450246940E+03 ( -0.30213E+01/electron) - V_nl (planewave) : -0.4134380096E+01 ( -0.86133E-01/electron) - V_Coul (planewave) : 0.9179402978E+02 ( 0.19124E+01/electron) - V_xc. (planewave) : -0.6820481860E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430511923E+00 - - orbital energies: - 0.6140841E+00 ( 16.710eV) - 0.6108139E+00 ( 16.621eV) - 0.6098682E+00 ( 16.595eV) - 0.5741465E+00 ( 15.623eV) - 0.5707020E+00 ( 15.530eV) - 0.5616075E+00 ( 15.282eV) - 0.5303474E+00 ( 14.432eV) - 0.5186424E+00 ( 14.113eV) - 0.4933007E+00 ( 13.424eV) - 0.4911234E+00 ( 13.364eV) - 0.4818211E+00 ( 13.111eV) - 0.4690025E+00 ( 12.762eV) - 0.4628907E+00 ( 12.596eV) - 0.4517304E+00 ( 12.292eV) - 0.4487558E+00 ( 12.211eV) - 0.4337577E+00 ( 11.803eV) - 0.4208489E+00 ( 11.452eV) - 0.4188994E+00 ( 11.399eV) - 0.3895005E+00 ( 10.599eV) - 0.3652632E+00 ( 9.939eV) - 0.3593778E+00 ( 9.779eV) - 0.3386881E+00 ( 9.216eV) - 0.3299436E+00 ( 8.978eV) - 0.3244671E+00 ( 8.829eV) - 0.3057465E+00 ( 8.320eV) - 0.2965979E+00 ( 8.071eV) - 0.2943679E+00 ( 8.010eV) - 0.2882639E+00 ( 7.844eV) - 0.2667085E+00 ( 7.258eV) - 0.2367522E+00 ( 6.442eV) - 0.2179980E+00 ( 5.932eV) - 0.2062838E+00 ( 5.613eV) - 0.1776610E+00 ( 4.834eV) - 0.1772593E+00 ( 4.824eV) - 0.1673806E+00 ( 4.555eV) - 0.1220995E+00 ( 3.323eV) - -0.5887021E-01 ( -1.602eV) - -0.7055998E-01 ( -1.920eV) - -0.1198590E+00 ( -3.262eV) - -0.1384454E+00 ( -3.767eV) - -0.1444761E+00 ( -3.931eV) - -0.1726699E+00 ( -4.699eV) - -0.1773405E+00 ( -4.826eV) - -0.2245550E+00 ( -6.111eV) - -0.2471707E+00 ( -6.726eV) - -0.2736414E+00 ( -7.446eV) - -0.3043909E+00 ( -8.283eV) - -0.4062034E+00 ( -11.053eV) - - Total PSPW energy : -0.2088255626E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317608E+01 - main loop : 0.114617E+02 - epilogue : 0.369949E-01 - total : 0.146748E+02 - cputime/step: 0.150812E+00 ( 76 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.949855E-01 0.124981E-02 - dot products : 0.211271E+01 0.277989E-01 - geodesic : 0.206325E+01 0.271481E-01 - ffm_dgemm : 0.409152E+00 0.538358E-02 - fmf_dgemm : 0.163486E+01 0.215113E-01 - m_diagonalize : 0.393641E-01 0.517949E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.270527E+00 0.355957E-02 - local pseudopotentials : 0.624895E-03 0.822230E-05 - non-local pseudopotentials : 0.273003E+01 0.359215E-01 - hartree potentials : 0.104597E-01 0.137627E-03 - ion-ion interaction : 0.119711E+01 0.157514E-01 - structure factors : 0.893958E-01 0.117626E-02 - phase factors : 0.550747E-04 0.724667E-06 - masking and packing : 0.377982E+00 0.497344E-02 - queue fft : 0.354465E+01 0.466402E-01 - queue fft (serial) : 0.192878E+01 0.253787E-01 - queue fft (message passing): 0.133485E+01 0.175639E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:16 2011 <<< - Line search: - step= 0.90 grad=-4.7D-03 hess= 7.5D-03 energy= -208.825563 mode=bracket - new step= 0.31 predicted energy= -208.828121 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990753577374 48.00000000000000 9.2464226256083748E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.143 0.503 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.088 9.720 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.003 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 89.002 beta= 93.316 gamma= 91.571 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63234644 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088271467E+03 -0.50779E-05 0.68737E-03 - 20 -0.2088271555E+03 -0.62640E-07 0.24559E-06 - 30 -0.2088271556E+03 -0.10588E-08 0.33725E-08 - 40 -0.2088271556E+03 -0.67730E-09 0.34459E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088271556E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338617466E+02 ( 0.48721E+00/electron) - hartree energy : 0.4588934381E+02 ( 0.95603E+00/electron) - exc-corr energy : -0.5273906136E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017833894E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1489311012E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449904654E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4134684415E+01 ( -0.86139E-01/electron) - V_Coul (planewave) : 0.9177868762E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6819846433E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429731972E+00 - - orbital energies: - 0.6151928E+00 ( 16.740eV) - 0.6106982E+00 ( 16.618eV) - 0.6092598E+00 ( 16.579eV) - 0.5745935E+00 ( 15.636eV) - 0.5713119E+00 ( 15.546eV) - 0.5616815E+00 ( 15.284eV) - 0.5309433E+00 ( 14.448eV) - 0.5187607E+00 ( 14.116eV) - 0.4932396E+00 ( 13.422eV) - 0.4905162E+00 ( 13.348eV) - 0.4816257E+00 ( 13.106eV) - 0.4691351E+00 ( 12.766eV) - 0.4633215E+00 ( 12.608eV) - 0.4516779E+00 ( 12.291eV) - 0.4482673E+00 ( 12.198eV) - 0.4330145E+00 ( 11.783eV) - 0.4208463E+00 ( 11.452eV) - 0.4193821E+00 ( 11.412eV) - 0.3895031E+00 ( 10.599eV) - 0.3654533E+00 ( 9.945eV) - 0.3594628E+00 ( 9.782eV) - 0.3384308E+00 ( 9.209eV) - 0.3292945E+00 ( 8.961eV) - 0.3246747E+00 ( 8.835eV) - 0.3060415E+00 ( 8.328eV) - 0.2958962E+00 ( 8.052eV) - 0.2947499E+00 ( 8.021eV) - 0.2888708E+00 ( 7.861eV) - 0.2672277E+00 ( 7.272eV) - 0.2368453E+00 ( 6.445eV) - 0.2184292E+00 ( 5.944eV) - 0.2062449E+00 ( 5.612eV) - 0.1778060E+00 ( 4.838eV) - 0.1766614E+00 ( 4.807eV) - 0.1678720E+00 ( 4.568eV) - 0.1224556E+00 ( 3.332eV) - -0.5858195E-01 ( -1.594eV) - -0.7036448E-01 ( -1.915eV) - -0.1197114E+00 ( -3.258eV) - -0.1387202E+00 ( -3.775eV) - -0.1441132E+00 ( -3.922eV) - -0.1721558E+00 ( -4.685eV) - -0.1771132E+00 ( -4.820eV) - -0.2249662E+00 ( -6.122eV) - -0.2469899E+00 ( -6.721eV) - -0.2733756E+00 ( -7.439eV) - -0.3042662E+00 ( -8.280eV) - -0.4059420E+00 ( -11.046eV) - - Total PSPW energy : -0.2088271556E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312792E+01 - main loop : 0.109515E+02 - epilogue : 0.373261E-01 - total : 0.141167E+02 - cputime/step: 0.150020E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.910168E-01 0.124681E-02 - dot products : 0.201837E+01 0.276489E-01 - geodesic : 0.186414E+01 0.255362E-01 - ffm_dgemm : 0.388834E+00 0.532650E-02 - fmf_dgemm : 0.151512E+01 0.207551E-01 - m_diagonalize : 0.369291E-01 0.505879E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.260646E+00 0.357049E-02 - local pseudopotentials : 0.689030E-03 0.943876E-05 - non-local pseudopotentials : 0.263193E+01 0.360538E-01 - hartree potentials : 0.997043E-02 0.136581E-03 - ion-ion interaction : 0.120290E+01 0.164780E-01 - structure factors : 0.884671E-01 0.121188E-02 - phase factors : 0.569820E-04 0.780576E-06 - masking and packing : 0.367788E+00 0.503820E-02 - queue fft : 0.339403E+01 0.464935E-01 - queue fft (serial) : 0.185617E+01 0.254270E-01 - queue fft (message passing): 0.126924E+01 0.173868E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.497 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.081 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.050 beta= 93.374 gamma= 91.551 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63227270 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088277482E+03 -0.81546E-06 0.11133E-03 - 20 -0.2088277497E+03 -0.11887E-07 0.44287E-07 - 30 -0.2088277497E+03 -0.68351E-09 0.55499E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088277497E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338964823E+02 ( 0.48728E+00/electron) - hartree energy : 0.4588625042E+02 ( 0.95596E+00/electron) - exc-corr energy : -0.5273712272E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017899674E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489261341E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449768926E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4136151450E+01 ( -0.86170E-01/electron) - V_Coul (planewave) : 0.9177250083E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819594260E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8429446358E+00 - - orbital energies: - 0.6153779E+00 ( 16.745eV) - 0.6107335E+00 ( 16.619eV) - 0.6092017E+00 ( 16.577eV) - 0.5746264E+00 ( 15.637eV) - 0.5713839E+00 ( 15.548eV) - 0.5618369E+00 ( 15.288eV) - 0.5308936E+00 ( 14.446eV) - 0.5189414E+00 ( 14.121eV) - 0.4932462E+00 ( 13.422eV) - 0.4903797E+00 ( 13.344eV) - 0.4815459E+00 ( 13.104eV) - 0.4690890E+00 ( 12.765eV) - 0.4634352E+00 ( 12.611eV) - 0.4516331E+00 ( 12.290eV) - 0.4481439E+00 ( 12.195eV) - 0.4328554E+00 ( 11.779eV) - 0.4208575E+00 ( 11.452eV) - 0.4194947E+00 ( 11.415eV) - 0.3895205E+00 ( 10.599eV) - 0.3656112E+00 ( 9.949eV) - 0.3593867E+00 ( 9.779eV) - 0.3384904E+00 ( 9.211eV) - 0.3291176E+00 ( 8.956eV) - 0.3246750E+00 ( 8.835eV) - 0.3061677E+00 ( 8.331eV) - 0.2956319E+00 ( 8.045eV) - 0.2949261E+00 ( 8.025eV) - 0.2890278E+00 ( 7.865eV) - 0.2674262E+00 ( 7.277eV) - 0.2368848E+00 ( 6.446eV) - 0.2186307E+00 ( 5.949eV) - 0.2062412E+00 ( 5.612eV) - 0.1779531E+00 ( 4.842eV) - 0.1764724E+00 ( 4.802eV) - 0.1679713E+00 ( 4.571eV) - 0.1225868E+00 ( 3.336eV) - -0.5848830E-01 ( -1.592eV) - -0.7031108E-01 ( -1.913eV) - -0.1196470E+00 ( -3.256eV) - -0.1388236E+00 ( -3.778eV) - -0.1439569E+00 ( -3.917eV) - -0.1719589E+00 ( -4.679eV) - -0.1770332E+00 ( -4.817eV) - -0.2251152E+00 ( -6.126eV) - -0.2469060E+00 ( -6.719eV) - -0.2732728E+00 ( -7.436eV) - -0.3042195E+00 ( -8.278eV) - -0.4058410E+00 ( -11.044eV) - - Total PSPW energy : -0.2088277497E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311050E+01 - main loop : 0.952001E+01 - epilogue : 0.396280E-01 - total : 0.126701E+02 - cputime/step: 0.151111E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.817096E-01 0.129698E-02 - dot products : 0.172507E+01 0.273820E-01 - geodesic : 0.182504E+01 0.289689E-01 - ffm_dgemm : 0.353929E+00 0.561792E-02 - fmf_dgemm : 0.139197E+01 0.220947E-01 - m_diagonalize : 0.331600E-01 0.526349E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.227062E+00 0.360417E-02 - local pseudopotentials : 0.581026E-03 0.922264E-05 - non-local pseudopotentials : 0.211561E+01 0.335812E-01 - hartree potentials : 0.820565E-02 0.130248E-03 - ion-ion interaction : 0.905341E+00 0.143705E-01 - structure factors : 0.681846E-01 0.108230E-02 - phase factors : 0.600815E-04 0.953674E-06 - masking and packing : 0.353953E+00 0.561830E-02 - queue fft : 0.307368E+01 0.487885E-01 - queue fft (serial) : 0.163373E+01 0.259322E-01 - queue fft (message passing): 0.120064E+01 0.190577E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:42 2011 <<< -warning: line search wanted E= -208.828121 found E= -208.827156 Backtracked to alpha= 0.08 - - -------- - Step 92 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17639792 5.05422809 3.33418179 - 2 Si 14.0000 4.09244823 5.88179437 6.96646832 - 3 Si 14.0000 1.20172950 9.75848981 4.33480555 - 4 Si 14.0000 4.06711665 1.17753265 5.96584455 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82744255 7.74692808 8.85999351 - 7 Mg 12.0000 4.44140360 3.18909439 1.44065659 - 8 O 8.0000 0.67045020 8.25051683 1.84625042 - 9 O 8.0000 4.59839594 2.68550563 8.45439969 - 10 O 8.0000 3.53649482 6.88517418 4.00257399 - 11 O 8.0000 1.73235132 4.05084829 6.29807612 - 12 O 8.0000 1.57241970 4.46565811 0.46754020 - 13 O 8.0000 3.69642645 6.47036435 9.83310991 - 14 O 8.0000 1.84670470 1.39888146 2.60447065 - 15 O 8.0000 3.42214144 9.53714100 7.69617946 - 16 O 8.0000 4.80112865 10.50011601 3.61028491 - 17 O 8.0000 0.46771750 0.43590646 6.69036520 - 18 O 8.0000 0.04660234 7.33688449 5.80940173 - 19 O 8.0000 5.22224380 3.59913797 4.49124838 - 20 H 1.0000 5.01293387 7.37897146 2.66597078 - 21 H 1.0000 0.25591228 3.55705101 7.63467933 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.141 0.497 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.081 9.721 > - a= 6.666 b= 10.996 c= 9.808 - alpha= 89.050 beta= 93.374 gamma= 91.551 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:42 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.497 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.081 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.050 beta= 93.374 gamma= 91.551 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63227270 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088277497E+03 -0.27585E-09 0.29103E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:45:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088277497E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338964816E+02 ( 0.48728E+00/electron) - hartree energy : 0.4588625034E+02 ( 0.95596E+00/electron) - exc-corr energy : -0.5273712268E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017899674E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489261340E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449768923E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4136151627E+01 ( -0.86170E-01/electron) - V_Coul (planewave) : 0.9177250069E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819594257E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8429446361E+00 - - orbital energies: - 0.6153780E+00 ( 16.745eV) - 0.6107335E+00 ( 16.619eV) - 0.6092017E+00 ( 16.577eV) - 0.5746264E+00 ( 15.637eV) - 0.5713839E+00 ( 15.548eV) - 0.5618369E+00 ( 15.288eV) - 0.5308936E+00 ( 14.446eV) - 0.5189414E+00 ( 14.121eV) - 0.4932462E+00 ( 13.422eV) - 0.4903797E+00 ( 13.344eV) - 0.4815459E+00 ( 13.104eV) - 0.4690891E+00 ( 12.765eV) - 0.4634352E+00 ( 12.611eV) - 0.4516331E+00 ( 12.290eV) - 0.4481439E+00 ( 12.195eV) - 0.4328555E+00 ( 11.779eV) - 0.4208575E+00 ( 11.452eV) - 0.4194947E+00 ( 11.415eV) - 0.3895205E+00 ( 10.599eV) - 0.3656112E+00 ( 9.949eV) - 0.3593867E+00 ( 9.779eV) - 0.3384904E+00 ( 9.211eV) - 0.3291176E+00 ( 8.956eV) - 0.3246750E+00 ( 8.835eV) - 0.3061677E+00 ( 8.331eV) - 0.2956319E+00 ( 8.045eV) - 0.2949261E+00 ( 8.025eV) - 0.2890278E+00 ( 7.865eV) - 0.2674262E+00 ( 7.277eV) - 0.2368848E+00 ( 6.446eV) - 0.2186307E+00 ( 5.949eV) - 0.2062412E+00 ( 5.612eV) - 0.1779531E+00 ( 4.842eV) - 0.1764724E+00 ( 4.802eV) - 0.1679713E+00 ( 4.571eV) - 0.1225868E+00 ( 3.336eV) - -0.5848831E-01 ( -1.592eV) - -0.7031110E-01 ( -1.913eV) - -0.1196471E+00 ( -3.256eV) - -0.1388235E+00 ( -3.778eV) - -0.1439568E+00 ( -3.917eV) - -0.1719589E+00 ( -4.679eV) - -0.1770332E+00 ( -4.817eV) - -0.2251151E+00 ( -6.126eV) - -0.2469061E+00 ( -6.719eV) - -0.2732728E+00 ( -7.436eV) - -0.3042195E+00 ( -8.278eV) - -0.4058410E+00 ( -11.044eV) - - Total PSPW energy : -0.2088277497E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00165 -0.00670 -0.00212 ) - 2 Si ( 0.00165 0.00670 0.00212 ) - 3 Si ( -0.00832 -0.00025 0.00130 ) - 4 Si ( 0.00832 0.00025 -0.00130 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00672 0.01195 0.01891 ) - 7 Mg ( 0.00672 -0.01195 -0.01891 ) - 8 O ( -0.00218 0.00704 -0.01928 ) - 9 O ( 0.00218 -0.00704 0.01928 ) - 10 O ( 0.00550 -0.00361 0.00814 ) - 11 O ( -0.00550 0.00361 -0.00814 ) - 12 O ( 0.00068 0.01331 0.03966 ) - 13 O ( -0.00068 -0.01331 -0.03966 ) - 14 O ( -0.00868 -0.00705 0.00481 ) - 15 O ( 0.00868 0.00705 -0.00481 ) - 16 O ( -0.00479 -0.00314 0.03575 ) - 17 O ( 0.00479 0.00314 -0.03575 ) - 18 O ( -0.00452 0.00663 -0.00341 ) - 19 O ( 0.00452 -0.00663 0.00341 ) - 20 H ( -0.00501 0.00419 -0.00616 ) - 21 H ( 0.00501 -0.00419 0.00616 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.956113E-01 - |F|/nion = 0.455292E-02 - max|Fatom|= 0.418400E-01 ( 2.152eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00043 0.03768 -0.03208 ) - ( 0.05512 0.00209 -0.03488 ) - ( -0.03962 -0.02910 0.03632 ) - =================================================== - |S| = 0.10220E+00 - pressure = 0.129E-01 au - = 0.381E+01 Mbar - = 0.381E+03 GPa - = 0.376E+07 atm - - - dE/da = -0.00369 - dE/db = 0.00163 - dE/dc = 0.03997 - dE/dalpha = 0.35085 - dE/dbeta = 0.26651 - dE/dgamma = -0.36889 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225516E+00 - main loop : 0.561430E+01 - epilogue : 0.364370E-01 - total : 0.587625E+01 - cputime/step: 0.140357E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.337644E-01 0.844109E-02 - dot products : 0.339446E+00 0.848616E-01 - geodesic : 0.447128E-01 0.111782E-01 - ffm_dgemm : 0.139973E-01 0.349933E-02 - fmf_dgemm : 0.408475E-01 0.102119E-01 - m_diagonalize : 0.273490E-02 0.683725E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142248E-01 0.355619E-02 - local pseudopotentials : 0.425410E-02 0.106353E-02 - non-local pseudopotentials : 0.557226E+00 0.139306E+00 - hartree potentials : 0.620365E-03 0.155091E-03 - ion-ion interaction : 0.125166E+01 0.312916E+00 - structure factors : 0.329037E-01 0.822592E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.452917E-01 0.113229E-01 - queue fft : 0.184237E+00 0.460591E-01 - queue fft (serial) : 0.101303E+00 0.253257E-01 - queue fft (message passing): 0.685949E-01 0.171487E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:45:48 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 92 -208.82774973 -3.6D-04 0.38573 0.11096 0.00038 0.00224 6908.3 - ok - - Forcing step in negative mode 1 eval=-8.1D+00 grad= 3.3D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:45:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99961975714615 47.99999999999999 3.8024285385063195E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.154 0.536 > - a2=< -0.078 10.994 0.092 > - a3=< -1.297 0.129 9.713 > - reciprocal: b1=< 0.936 0.006 0.125 > - b2=< 0.014 0.572 -0.006 > - b3=< -0.052 -0.006 0.640 > - lattice: a= 6.669 b= 10.995 c= 9.800 - alpha= 88.715 beta= 93.012 gamma= 91.684 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63275248 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:45:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088212719E+03 -0.29745E-04 0.36937E-02 - 20 -0.2088213248E+03 -0.39952E-06 0.15874E-05 - 30 -0.2088213256E+03 -0.66642E-08 0.21973E-07 - 40 -0.2088213256E+03 -0.83354E-09 0.17867E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088213256E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2336444879E+02 ( 0.48676E+00/electron) - hartree energy : 0.4588083902E+02 ( 0.95585E+00/electron) - exc-corr energy : -0.5274844494E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2017670049E+03 ( -0.96080E+01/ion) - - kinetic (planewave) : 0.1489563968E+03 ( 0.31033E+01/electron) - V_local (planewave) : -0.1450142770E+03 ( -0.30211E+01/electron) - V_nl (planewave) : -0.4128834575E+01 ( -0.86017E-01/electron) - V_Coul (planewave) : 0.9176167804E+02 ( 0.19117E+01/electron) - V_xc. (planewave) : -0.6821051445E+02 ( -0.14211E+01/electron) - Virial Coefficient : -0.8431457172E+00 - - orbital energies: - 0.6135050E+00 ( 16.694eV) - 0.6106911E+00 ( 16.618eV) - 0.6100359E+00 ( 16.600eV) - 0.5738705E+00 ( 15.616eV) - 0.5701261E+00 ( 15.514eV) - 0.5611468E+00 ( 15.270eV) - 0.5298988E+00 ( 14.419eV) - 0.5184394E+00 ( 14.108eV) - 0.4932771E+00 ( 13.423eV) - 0.4917201E+00 ( 13.380eV) - 0.4816999E+00 ( 13.108eV) - 0.4692607E+00 ( 12.769eV) - 0.4623982E+00 ( 12.583eV) - 0.4518530E+00 ( 12.296eV) - 0.4491326E+00 ( 12.222eV) - 0.4347190E+00 ( 11.829eV) - 0.4205914E+00 ( 11.445eV) - 0.4184463E+00 ( 11.387eV) - 0.3895062E+00 ( 10.599eV) - 0.3649765E+00 ( 9.932eV) - 0.3590507E+00 ( 9.770eV) - 0.3386243E+00 ( 9.215eV) - 0.3304173E+00 ( 8.991eV) - 0.3241083E+00 ( 8.820eV) - 0.3053395E+00 ( 8.309eV) - 0.2974741E+00 ( 8.095eV) - 0.2940375E+00 ( 8.001eV) - 0.2877463E+00 ( 7.830eV) - 0.2662946E+00 ( 7.246eV) - 0.2364369E+00 ( 6.434eV) - 0.2175896E+00 ( 5.921eV) - 0.2063970E+00 ( 5.616eV) - 0.1778532E+00 ( 4.840eV) - 0.1772361E+00 ( 4.823eV) - 0.1671157E+00 ( 4.547eV) - 0.1219456E+00 ( 3.318eV) - -0.5918748E-01 ( -1.611eV) - -0.7066285E-01 ( -1.923eV) - -0.1201268E+00 ( -3.269eV) - -0.1383270E+00 ( -3.764eV) - -0.1449574E+00 ( -3.945eV) - -0.1733085E+00 ( -4.716eV) - -0.1776891E+00 ( -4.835eV) - -0.2242599E+00 ( -6.102eV) - -0.2474106E+00 ( -6.732eV) - -0.2739156E+00 ( -7.454eV) - -0.3044771E+00 ( -8.285eV) - -0.4064144E+00 ( -11.059eV) - - Total PSPW energy : -0.2088213256E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311991E+01 - main loop : 0.120564E+02 - epilogue : 0.357831E-01 - total : 0.152121E+02 - cputime/step: 0.150705E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.989759E-01 0.123720E-02 - dot products : 0.219546E+01 0.274433E-01 - geodesic : 0.214148E+01 0.267685E-01 - ffm_dgemm : 0.440976E+00 0.551220E-02 - fmf_dgemm : 0.174609E+01 0.218261E-01 - m_diagonalize : 0.420592E-01 0.525740E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286566E+00 0.358208E-02 - local pseudopotentials : 0.583887E-03 0.729859E-05 - non-local pseudopotentials : 0.287897E+01 0.359872E-01 - hartree potentials : 0.112495E-01 0.140619E-03 - ion-ion interaction : 0.120306E+01 0.150383E-01 - structure factors : 0.908620E-01 0.113578E-02 - phase factors : 0.588894E-04 0.736117E-06 - masking and packing : 0.403063E+00 0.503829E-02 - queue fft : 0.379380E+01 0.474225E-01 - queue fft (serial) : 0.206333E+01 0.257916E-01 - queue fft (message passing): 0.143937E+01 0.179921E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:03 2011 <<< - Line search: - step= 0.90 grad=-7.7D-03 hess= 1.7D-02 energy= -208.821326 mode=bracket - new step= 0.23 predicted energy= -208.828655 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978027835265 48.00000000000001 2.1972164735473143E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.507 > - a2=< -0.074 10.995 0.085 > - a3=< -1.303 0.094 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.806 - alpha= 88.963 beta= 93.279 gamma= 91.586 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63239313 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088252286E+03 -0.16984E-04 0.20451E-02 - 20 -0.2088252590E+03 -0.22811E-06 0.91748E-06 - 30 -0.2088252594E+03 -0.36448E-08 0.12472E-07 - 40 -0.2088252594E+03 -0.65587E-09 0.76726E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088252594E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338331298E+02 ( 0.48715E+00/electron) - hartree energy : 0.4588376529E+02 ( 0.95591E+00/electron) - exc-corr energy : -0.5273982375E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017843965E+03 ( -0.96088E+01/ion) - - kinetic (planewave) : 0.1489295140E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449830906E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4131227873E+01 ( -0.86067E-01/electron) - V_Coul (planewave) : 0.9176753058E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6819941316E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429907387E+00 - - orbital energies: - 0.6150214E+00 ( 16.736eV) - 0.6106851E+00 ( 16.618eV) - 0.6093383E+00 ( 16.581eV) - 0.5745734E+00 ( 15.635eV) - 0.5712512E+00 ( 15.545eV) - 0.5616598E+00 ( 15.284eV) - 0.5308208E+00 ( 14.444eV) - 0.5187598E+00 ( 14.116eV) - 0.4932107E+00 ( 13.421eV) - 0.4905469E+00 ( 13.349eV) - 0.4817329E+00 ( 13.109eV) - 0.4691575E+00 ( 12.767eV) - 0.4632043E+00 ( 12.605eV) - 0.4515956E+00 ( 12.289eV) - 0.4483924E+00 ( 12.201eV) - 0.4332320E+00 ( 11.789eV) - 0.4208083E+00 ( 11.451eV) - 0.4192532E+00 ( 11.409eV) - 0.3895129E+00 ( 10.599eV) - 0.3653811E+00 ( 9.943eV) - 0.3594133E+00 ( 9.780eV) - 0.3383809E+00 ( 9.208eV) - 0.3293836E+00 ( 8.963eV) - 0.3245828E+00 ( 8.832eV) - 0.3059548E+00 ( 8.326eV) - 0.2961173E+00 ( 8.058eV) - 0.2947459E+00 ( 8.021eV) - 0.2887110E+00 ( 7.856eV) - 0.2671035E+00 ( 7.268eV) - 0.2367877E+00 ( 6.443eV) - 0.2183634E+00 ( 5.942eV) - 0.2062403E+00 ( 5.612eV) - 0.1777329E+00 ( 4.836eV) - 0.1767510E+00 ( 4.810eV) - 0.1678234E+00 ( 4.567eV) - 0.1224547E+00 ( 3.332eV) - -0.5866311E-01 ( -1.596eV) - -0.7040130E-01 ( -1.916eV) - -0.1197980E+00 ( -3.260eV) - -0.1387179E+00 ( -3.775eV) - -0.1442357E+00 ( -3.925eV) - -0.1723079E+00 ( -4.689eV) - -0.1772035E+00 ( -4.822eV) - -0.2249066E+00 ( -6.120eV) - -0.2470544E+00 ( -6.723eV) - -0.2734552E+00 ( -7.441eV) - -0.3042914E+00 ( -8.280eV) - -0.4059925E+00 ( -11.048eV) - - Total PSPW energy : -0.2088252594E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311850E+01 - main loop : 0.118797E+02 - epilogue : 0.355630E-01 - total : 0.150337E+02 - cputime/step: 0.150375E+00 ( 79 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.101287E+00 0.128212E-02 - dot products : 0.213426E+01 0.270160E-01 - geodesic : 0.216945E+01 0.274613E-01 - ffm_dgemm : 0.439059E+00 0.555771E-02 - fmf_dgemm : 0.173617E+01 0.219769E-01 - m_diagonalize : 0.411217E-01 0.520528E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283666E+00 0.359071E-02 - local pseudopotentials : 0.734091E-03 0.929229E-05 - non-local pseudopotentials : 0.271591E+01 0.343787E-01 - hartree potentials : 0.102577E-01 0.129845E-03 - ion-ion interaction : 0.120529E+01 0.152569E-01 - structure factors : 0.887692E-01 0.112366E-02 - phase factors : 0.557899E-04 0.706202E-06 - masking and packing : 0.427166E+00 0.540716E-02 - queue fft : 0.380928E+01 0.482188E-01 - queue fft (serial) : 0.204010E+01 0.258241E-01 - queue fft (message passing): 0.147112E+01 0.186218E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.500 > - a2=< -0.072 10.995 0.083 > - a3=< -1.304 0.084 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.029 beta= 93.350 gamma= 91.560 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63230252 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088265473E+03 -0.11999E-05 0.14510E-03 - 20 -0.2088265495E+03 -0.18020E-07 0.67097E-07 - 30 -0.2088265495E+03 -0.70959E-09 0.96399E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088265495E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338814181E+02 ( 0.48725E+00/electron) - hartree energy : 0.4588506445E+02 ( 0.95594E+00/electron) - exc-corr energy : -0.5273767463E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017886010E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489247098E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449768858E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4133162337E+01 ( -0.86108E-01/electron) - V_Coul (planewave) : 0.9177012889E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819664873E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429532490E+00 - - orbital energies: - 0.6152808E+00 ( 16.743eV) - 0.6107178E+00 ( 16.619eV) - 0.6092171E+00 ( 16.578eV) - 0.5746133E+00 ( 15.636eV) - 0.5713582E+00 ( 15.548eV) - 0.5617743E+00 ( 15.287eV) - 0.5310433E+00 ( 14.451eV) - 0.5188603E+00 ( 14.119eV) - 0.4932282E+00 ( 13.422eV) - 0.4904257E+00 ( 13.345eV) - 0.4815614E+00 ( 13.104eV) - 0.4691106E+00 ( 12.765eV) - 0.4633656E+00 ( 12.609eV) - 0.4516563E+00 ( 12.290eV) - 0.4481841E+00 ( 12.196eV) - 0.4329249E+00 ( 11.781eV) - 0.4208638E+00 ( 11.452eV) - 0.4194491E+00 ( 11.414eV) - 0.3895002E+00 ( 10.599eV) - 0.3655507E+00 ( 9.947eV) - 0.3594151E+00 ( 9.780eV) - 0.3384573E+00 ( 9.210eV) - 0.3291782E+00 ( 8.957eV) - 0.3246937E+00 ( 8.835eV) - 0.3061357E+00 ( 8.330eV) - 0.2957370E+00 ( 8.047eV) - 0.2948496E+00 ( 8.023eV) - 0.2889538E+00 ( 7.863eV) - 0.2673394E+00 ( 7.275eV) - 0.2368534E+00 ( 6.445eV) - 0.2185599E+00 ( 5.947eV) - 0.2062651E+00 ( 5.613eV) - 0.1779249E+00 ( 4.842eV) - 0.1765424E+00 ( 4.804eV) - 0.1679356E+00 ( 4.570eV) - 0.1225443E+00 ( 3.335eV) - -0.5853527E-01 ( -1.593eV) - -0.7033883E-01 ( -1.914eV) - -0.1196863E+00 ( -3.257eV) - -0.1388037E+00 ( -3.777eV) - -0.1440363E+00 ( -3.919eV) - -0.1720501E+00 ( -4.682eV) - -0.1770832E+00 ( -4.819eV) - -0.2250670E+00 ( -6.124eV) - -0.2469501E+00 ( -6.720eV) - -0.2733207E+00 ( -7.437eV) - -0.3042449E+00 ( -8.279eV) - -0.4058839E+00 ( -11.045eV) - - Total PSPW energy : -0.2088265495E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311103E+01 - main loop : 0.949143E+01 - epilogue : 0.376501E-01 - total : 0.126401E+02 - cputime/step: 0.150658E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.788822E-01 0.125210E-02 - dot products : 0.179329E+01 0.284649E-01 - geodesic : 0.179063E+01 0.284227E-01 - ffm_dgemm : 0.355335E+00 0.564023E-02 - fmf_dgemm : 0.136337E+01 0.216408E-01 - m_diagonalize : 0.337431E-01 0.535605E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.225190E+00 0.357445E-02 - local pseudopotentials : 0.713110E-03 0.113192E-04 - non-local pseudopotentials : 0.219716E+01 0.348756E-01 - hartree potentials : 0.868607E-02 0.137874E-03 - ion-ion interaction : 0.902967E+00 0.143328E-01 - structure factors : 0.699611E-01 0.111049E-02 - phase factors : 0.560284E-04 0.889339E-06 - masking and packing : 0.326223E+00 0.517814E-02 - queue fft : 0.296410E+01 0.470492E-01 - queue fft (serial) : 0.161208E+01 0.255886E-01 - queue fft (message passing): 0.111681E+01 0.177272E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.495 > - a2=< -0.072 10.996 0.082 > - a3=< -1.305 0.078 9.722 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.072 beta= 93.397 gamma= 91.543 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63224307 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088272913E+03 -0.54375E-06 0.64300E-04 - 20 -0.2088272922E+03 -0.76343E-08 0.29031E-07 - 30 -0.2088272923E+03 -0.68546E-09 0.34033E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088272923E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2339132482E+02 ( 0.48732E+00/electron) - hartree energy : 0.4588585945E+02 ( 0.95596E+00/electron) - exc-corr energy : -0.5273624174E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017913164E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1489220483E+03 ( 0.31025E+01/electron) - V_local (planewave) : -0.1449724461E+03 ( -0.30203E+01/electron) - V_nl (planewave) : -0.4135195834E+01 ( -0.86150E-01/electron) - V_Coul (planewave) : 0.9177171890E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819480048E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8429290687E+00 - - orbital energies: - 0.6154499E+00 ( 16.747eV) - 0.6107418E+00 ( 16.619eV) - 0.6091729E+00 ( 16.577eV) - 0.5746500E+00 ( 15.637eV) - 0.5714062E+00 ( 15.549eV) - 0.5618948E+00 ( 15.290eV) - 0.5309709E+00 ( 14.449eV) - 0.5189995E+00 ( 14.123eV) - 0.4932480E+00 ( 13.422eV) - 0.4903293E+00 ( 13.343eV) - 0.4815194E+00 ( 13.103eV) - 0.4690734E+00 ( 12.764eV) - 0.4634883E+00 ( 12.612eV) - 0.4516285E+00 ( 12.290eV) - 0.4480993E+00 ( 12.193eV) - 0.4327861E+00 ( 11.777eV) - 0.4208820E+00 ( 11.453eV) - 0.4195426E+00 ( 11.416eV) - 0.3895181E+00 ( 10.599eV) - 0.3656780E+00 ( 9.951eV) - 0.3593886E+00 ( 9.780eV) - 0.3385169E+00 ( 9.212eV) - 0.3290513E+00 ( 8.954eV) - 0.3247064E+00 ( 8.836eV) - 0.3062327E+00 ( 8.333eV) - 0.2955277E+00 ( 8.042eV) - 0.2949901E+00 ( 8.027eV) - 0.2891020E+00 ( 7.867eV) - 0.2674989E+00 ( 7.279eV) - 0.2369059E+00 ( 6.447eV) - 0.2186991E+00 ( 5.951eV) - 0.2062403E+00 ( 5.612eV) - 0.1780239E+00 ( 4.844eV) - 0.1764002E+00 ( 4.800eV) - 0.1680037E+00 ( 4.572eV) - 0.1226294E+00 ( 3.337eV) - -0.5845217E-01 ( -1.591eV) - -0.7030090E-01 ( -1.913eV) - -0.1196215E+00 ( -3.255eV) - -0.1388628E+00 ( -3.779eV) - -0.1438976E+00 ( -3.916eV) - -0.1718797E+00 ( -4.677eV) - -0.1770019E+00 ( -4.817eV) - -0.2251758E+00 ( -6.127eV) - -0.2468785E+00 ( -6.718eV) - -0.2732385E+00 ( -7.435eV) - -0.3042137E+00 ( -8.278eV) - -0.4058106E+00 ( -11.043eV) - - Total PSPW energy : -0.2088272923E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310955E+01 - main loop : 0.908573E+01 - epilogue : 0.400472E-01 - total : 0.122353E+02 - cputime/step: 0.153995E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.732610E-01 0.124171E-02 - dot products : 0.172803E+01 0.292886E-01 - geodesic : 0.169499E+01 0.287287E-01 - ffm_dgemm : 0.319266E+00 0.541128E-02 - fmf_dgemm : 0.127530E+01 0.216153E-01 - m_diagonalize : 0.309680E-01 0.524881E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.210479E+00 0.356743E-02 - local pseudopotentials : 0.594139E-03 0.100702E-04 - non-local pseudopotentials : 0.218822E+01 0.370885E-01 - hartree potentials : 0.846648E-02 0.143500E-03 - ion-ion interaction : 0.902916E+00 0.153037E-01 - structure factors : 0.700414E-01 0.118714E-02 - phase factors : 0.510216E-04 0.864772E-06 - masking and packing : 0.287203E+00 0.486785E-02 - queue fft : 0.274509E+01 0.465270E-01 - queue fft (serial) : 0.150017E+01 0.254266E-01 - queue fft (message passing): 0.102833E+01 0.174293E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995839063645 47.99999999999999 4.1609363549355294E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.500 > - a2=< -0.072 10.995 0.083 > - a3=< -1.304 0.084 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.029 beta= 93.350 gamma= 91.560 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63230252 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088265551E+03 -0.43079E-06 0.60516E-04 - 20 -0.2088265558E+03 -0.57684E-08 0.22924E-07 - 30 -0.2088265558E+03 -0.75842E-09 0.21179E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:46:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088265558E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338818319E+02 ( 0.48725E+00/electron) - hartree energy : 0.4588592587E+02 ( 0.95596E+00/electron) - exc-corr energy : -0.5273767259E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017877910E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489247407E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449784878E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4133271008E+01 ( -0.86110E-01/electron) - V_Coul (planewave) : 0.9177185174E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819665046E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429530038E+00 - - orbital energies: - 0.6152790E+00 ( 16.743eV) - 0.6107211E+00 ( 16.619eV) - 0.6092153E+00 ( 16.578eV) - 0.5746123E+00 ( 15.636eV) - 0.5713611E+00 ( 15.548eV) - 0.5617776E+00 ( 15.287eV) - 0.5310520E+00 ( 14.451eV) - 0.5188778E+00 ( 14.119eV) - 0.4932325E+00 ( 13.422eV) - 0.4904240E+00 ( 13.345eV) - 0.4815657E+00 ( 13.104eV) - 0.4691100E+00 ( 12.765eV) - 0.4633594E+00 ( 12.609eV) - 0.4516485E+00 ( 12.290eV) - 0.4481795E+00 ( 12.196eV) - 0.4329298E+00 ( 11.781eV) - 0.4208609E+00 ( 11.452eV) - 0.4194544E+00 ( 11.414eV) - 0.3895011E+00 ( 10.599eV) - 0.3655513E+00 ( 9.947eV) - 0.3594192E+00 ( 9.780eV) - 0.3384500E+00 ( 9.210eV) - 0.3291862E+00 ( 8.958eV) - 0.3246892E+00 ( 8.835eV) - 0.3061398E+00 ( 8.331eV) - 0.2957380E+00 ( 8.048eV) - 0.2948548E+00 ( 8.023eV) - 0.2889549E+00 ( 7.863eV) - 0.2673377E+00 ( 7.275eV) - 0.2368471E+00 ( 6.445eV) - 0.2185500E+00 ( 5.947eV) - 0.2062685E+00 ( 5.613eV) - 0.1779282E+00 ( 4.842eV) - 0.1765346E+00 ( 4.804eV) - 0.1679373E+00 ( 4.570eV) - 0.1225335E+00 ( 3.334eV) - -0.5853682E-01 ( -1.593eV) - -0.7032260E-01 ( -1.914eV) - -0.1196886E+00 ( -3.257eV) - -0.1388007E+00 ( -3.777eV) - -0.1440325E+00 ( -3.919eV) - -0.1720512E+00 ( -4.682eV) - -0.1770820E+00 ( -4.819eV) - -0.2250737E+00 ( -6.125eV) - -0.2469585E+00 ( -6.720eV) - -0.2733134E+00 ( -7.437eV) - -0.3042432E+00 ( -8.279eV) - -0.4058876E+00 ( -11.045eV) - - Total PSPW energy : -0.2088265558E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314605E+01 - main loop : 0.866514E+01 - epilogue : 0.409760E-01 - total : 0.118522E+02 - cputime/step: 0.149399E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.714278E-01 0.123151E-02 - dot products : 0.162635E+01 0.280405E-01 - geodesic : 0.144062E+01 0.248383E-01 - ffm_dgemm : 0.310591E+00 0.535501E-02 - fmf_dgemm : 0.119006E+01 0.205182E-01 - m_diagonalize : 0.294094E-01 0.507059E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.206892E+00 0.356711E-02 - local pseudopotentials : 0.721931E-03 0.124471E-04 - non-local pseudopotentials : 0.214093E+01 0.369126E-01 - hartree potentials : 0.824261E-02 0.142114E-03 - ion-ion interaction : 0.896214E+00 0.154520E-01 - structure factors : 0.693781E-01 0.119617E-02 - phase factors : 0.591278E-04 0.101944E-05 - masking and packing : 0.281491E+00 0.485329E-02 - queue fft : 0.266528E+01 0.459531E-01 - queue fft (serial) : 0.146971E+01 0.253398E-01 - queue fft (message passing): 0.981565E+00 0.169235E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:46:55 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:46:55 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.500 > - a2=< -0.072 10.995 0.083 > - a3=< -1.304 0.084 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.029 beta= 93.350 gamma= 91.560 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63230252 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:46:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088265681E+03 -0.70009E-08 0.15968E-05 - 20 -0.2088265681E+03 -0.85285E-09 0.35795E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088265681E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338824436E+02 ( 0.48726E+00/electron) - hartree energy : 0.4588762757E+02 ( 0.95599E+00/electron) - exc-corr energy : -0.5273766823E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017861695E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489247770E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449816659E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4133469072E+01 ( -0.86114E-01/electron) - V_Coul (planewave) : 0.9177525514E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6819665283E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429526314E+00 - - orbital energies: - 0.6152746E+00 ( 16.743eV) - 0.6107289E+00 ( 16.619eV) - 0.6092128E+00 ( 16.578eV) - 0.5746099E+00 ( 15.636eV) - 0.5713668E+00 ( 15.548eV) - 0.5617847E+00 ( 15.287eV) - 0.5310697E+00 ( 14.451eV) - 0.5189132E+00 ( 14.120eV) - 0.4932409E+00 ( 13.422eV) - 0.4904204E+00 ( 13.345eV) - 0.4815746E+00 ( 13.104eV) - 0.4691080E+00 ( 12.765eV) - 0.4633465E+00 ( 12.608eV) - 0.4516331E+00 ( 12.290eV) - 0.4481711E+00 ( 12.195eV) - 0.4329387E+00 ( 11.781eV) - 0.4208551E+00 ( 11.452eV) - 0.4194655E+00 ( 11.414eV) - 0.3895027E+00 ( 10.599eV) - 0.3655536E+00 ( 9.947eV) - 0.3594274E+00 ( 9.781eV) - 0.3384348E+00 ( 9.209eV) - 0.3292019E+00 ( 8.958eV) - 0.3246794E+00 ( 8.835eV) - 0.3061475E+00 ( 8.331eV) - 0.2957386E+00 ( 8.048eV) - 0.2948648E+00 ( 8.024eV) - 0.2889572E+00 ( 7.863eV) - 0.2673339E+00 ( 7.275eV) - 0.2368345E+00 ( 6.445eV) - 0.2185305E+00 ( 5.947eV) - 0.2062745E+00 ( 5.613eV) - 0.1779342E+00 ( 4.842eV) - 0.1765179E+00 ( 4.803eV) - 0.1679387E+00 ( 4.570eV) - 0.1225105E+00 ( 3.334eV) - -0.5853860E-01 ( -1.593eV) - -0.7028827E-01 ( -1.913eV) - -0.1196926E+00 ( -3.257eV) - -0.1387957E+00 ( -3.777eV) - -0.1440260E+00 ( -3.919eV) - -0.1720544E+00 ( -4.682eV) - -0.1770799E+00 ( -4.819eV) - -0.2250876E+00 ( -6.125eV) - -0.2469756E+00 ( -6.721eV) - -0.2732982E+00 ( -7.437eV) - -0.3042415E+00 ( -8.279eV) - -0.4058964E+00 ( -11.045eV) - - Total PSPW energy : -0.2088265681E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229695E+00 - main loop : 0.527708E+01 - epilogue : 0.373809E-01 - total : 0.554416E+01 - cputime/step: 0.155208E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.447536E-01 0.131628E-02 - dot products : 0.944320E+00 0.277741E-01 - geodesic : 0.950991E+00 0.279703E-01 - ffm_dgemm : 0.193616E+00 0.569459E-02 - fmf_dgemm : 0.737622E+00 0.216948E-01 - m_diagonalize : 0.181830E-01 0.534794E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.121974E+00 0.358747E-02 - local pseudopotentials : 0.559807E-03 0.164649E-04 - non-local pseudopotentials : 0.117307E+01 0.345021E-01 - hartree potentials : 0.457335E-02 0.134510E-03 - ion-ion interaction : 0.605301E+00 0.178030E-01 - structure factors : 0.420699E-01 0.123735E-02 - phase factors : 0.588894E-04 0.173204E-05 - masking and packing : 0.191355E+00 0.562807E-02 - queue fft : 0.162709E+01 0.478556E-01 - queue fft (serial) : 0.875774E+00 0.257581E-01 - queue fft (message passing): 0.622219E+00 0.183005E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:01 2011 <<< -warning: line search wanted E= -208.828655 found E= -208.825259 Giving up search, set alpha= 0.03 - - -------- - Step 93 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17633110 5.05440896 3.33458921 - 2 Si 14.0000 4.09258284 5.88271979 6.96736440 - 3 Si 14.0000 1.20138969 9.75915037 4.33509660 - 4 Si 14.0000 4.06752425 1.17797838 5.96685701 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82739898 7.74827155 8.86041464 - 7 Mg 12.0000 4.44151496 3.18885720 1.44153897 - 8 O 8.0000 0.67006299 8.25076820 1.84646103 - 9 O 8.0000 4.59885095 2.68636055 8.45549258 - 10 O 8.0000 3.53633757 6.88540735 4.00340664 - 11 O 8.0000 1.73257637 4.05172140 6.29854698 - 12 O 8.0000 1.57250925 4.46571461 0.46817038 - 13 O 8.0000 3.69640469 6.47141413 9.83378323 - 14 O 8.0000 1.84681978 1.39905224 2.60474093 - 15 O 8.0000 3.42209415 9.53807651 7.69721269 - 16 O 8.0000 4.80115686 10.49999869 3.61169722 - 17 O 8.0000 0.46775708 0.43713006 6.69025640 - 18 O 8.0000 0.04652406 7.33778638 5.80936552 - 19 O 8.0000 5.22238988 3.59934237 4.49258809 - 20 H 1.0000 5.01225236 7.37914570 2.66702674 - 21 H 1.0000 0.25666157 3.55798305 7.63492687 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.141 0.499 > - a2=< -0.072 10.995 0.083 > - a3=< -1.304 0.083 9.721 > - a= 6.666 b= 10.996 c= 9.808 - alpha= 89.040 beta= 93.362 gamma= 91.556 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.141 0.499 > - a2=< -0.072 10.995 0.083 > - a3=< -1.304 0.083 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.040 beta= 93.362 gamma= 91.556 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63228759 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088279747E+03 -0.64053E-07 0.63267E-05 - 20 -0.2088279748E+03 -0.79605E-09 0.28300E-08 - 30 -0.2088279748E+03 -0.62694E-09 0.26393E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088279748E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338881647E+02 ( 0.48727E+00/electron) - hartree energy : 0.4588645577E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5273756387E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017892864E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489281865E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449791347E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4136632053E+01 ( -0.86180E-01/electron) - V_Coul (planewave) : 0.9177291154E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819651475E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429523851E+00 - - orbital energies: - 0.6153423E+00 ( 16.744eV) - 0.6107293E+00 ( 16.619eV) - 0.6092159E+00 ( 16.578eV) - 0.5746147E+00 ( 15.636eV) - 0.5713729E+00 ( 15.548eV) - 0.5618076E+00 ( 15.288eV) - 0.5308551E+00 ( 14.445eV) - 0.5189120E+00 ( 14.120eV) - 0.4932455E+00 ( 13.422eV) - 0.4904053E+00 ( 13.345eV) - 0.4815588E+00 ( 13.104eV) - 0.4690970E+00 ( 12.765eV) - 0.4634087E+00 ( 12.610eV) - 0.4516354E+00 ( 12.290eV) - 0.4481660E+00 ( 12.195eV) - 0.4328904E+00 ( 11.780eV) - 0.4208453E+00 ( 11.452eV) - 0.4194706E+00 ( 11.414eV) - 0.3895220E+00 ( 10.600eV) - 0.3655776E+00 ( 9.948eV) - 0.3593857E+00 ( 9.779eV) - 0.3384775E+00 ( 9.211eV) - 0.3291509E+00 ( 8.957eV) - 0.3246594E+00 ( 8.835eV) - 0.3061353E+00 ( 8.330eV) - 0.2956843E+00 ( 8.046eV) - 0.2948941E+00 ( 8.025eV) - 0.2889907E+00 ( 7.864eV) - 0.2673899E+00 ( 7.276eV) - 0.2368742E+00 ( 6.446eV) - 0.2185965E+00 ( 5.948eV) - 0.2062419E+00 ( 5.612eV) - 0.1779178E+00 ( 4.841eV) - 0.1765093E+00 ( 4.803eV) - 0.1679550E+00 ( 4.570eV) - 0.1225659E+00 ( 3.335eV) - -0.5850672E-01 ( -1.592eV) - -0.7031664E-01 ( -1.913eV) - -0.1196601E+00 ( -3.256eV) - -0.1388036E+00 ( -3.777eV) - -0.1439860E+00 ( -3.918eV) - -0.1719984E+00 ( -4.680eV) - -0.1770487E+00 ( -4.818eV) - -0.2250847E+00 ( -6.125eV) - -0.2469199E+00 ( -6.719eV) - -0.2732900E+00 ( -7.437eV) - -0.3042220E+00 ( -8.278eV) - -0.4058559E+00 ( -11.044eV) - - Total PSPW energy : -0.2088279748E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00151 -0.00658 -0.00214 ) - 2 Si ( 0.00151 0.00658 0.00214 ) - 3 Si ( -0.00824 -0.00025 0.00125 ) - 4 Si ( 0.00824 0.00025 -0.00125 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00673 0.01187 0.01871 ) - 7 Mg ( 0.00673 -0.01187 -0.01871 ) - 8 O ( -0.00213 0.00700 -0.01916 ) - 9 O ( 0.00213 -0.00700 0.01916 ) - 10 O ( 0.00552 -0.00360 0.00810 ) - 11 O ( -0.00552 0.00360 -0.00810 ) - 12 O ( 0.00053 0.01322 0.03952 ) - 13 O ( -0.00053 -0.01322 -0.03952 ) - 14 O ( -0.00863 -0.00705 0.00487 ) - 15 O ( 0.00863 0.00705 -0.00487 ) - 16 O ( -0.00494 -0.00285 0.03575 ) - 17 O ( 0.00494 0.00285 -0.03575 ) - 18 O ( -0.00439 0.00661 -0.00308 ) - 19 O ( 0.00439 -0.00661 0.00308 ) - 20 H ( -0.00497 0.00415 -0.00616 ) - 21 H ( 0.00497 -0.00415 0.00616 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.952182E-01 - |F|/nion = 0.453420E-02 - max|Fatom|= 0.416751E-01 ( 2.143eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00046 0.03754 -0.03165 ) - ( 0.05495 0.00202 -0.03453 ) - ( -0.03899 -0.02879 0.03626 ) - =================================================== - |S| = 0.10145E+00 - pressure = 0.129E-01 au - = 0.380E+01 Mbar - = 0.380E+03 GPa - = 0.375E+07 atm - - - dE/da = -0.00362 - dE/db = 0.00156 - dE/dc = 0.03985 - dE/dalpha = 0.34740 - dE/dbeta = 0.26237 - dE/dgamma = -0.36779 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315580E+01 - main loop : 0.125111E+02 - epilogue : 0.379500E-01 - total : 0.157049E+02 - cputime/step: 0.250222E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.893312E-01 0.178662E-02 - dot products : 0.166272E+01 0.332543E-01 - geodesic : 0.138013E+01 0.276026E-01 - ffm_dgemm : 0.261075E+00 0.522151E-02 - fmf_dgemm : 0.105260E+01 0.210520E-01 - m_diagonalize : 0.256188E-01 0.512376E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178473E+00 0.356946E-02 - local pseudopotentials : 0.453973E-02 0.907946E-04 - non-local pseudopotentials : 0.221477E+01 0.442954E-01 - hartree potentials : 0.713801E-02 0.142760E-03 - ion-ion interaction : 0.185526E+01 0.371052E-01 - structure factors : 0.825055E-01 0.165011E-02 - phase factors : 0.567436E-04 0.113487E-05 - masking and packing : 0.265580E+00 0.531161E-02 - queue fft : 0.235474E+01 0.470948E-01 - queue fft (serial) : 0.128660E+01 0.257321E-01 - queue fft (message passing): 0.883731E+00 0.176746E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 93 -208.82797482 -2.3D-04 0.38456 0.11053 0.00025 0.00156 6996.6 - ok ok - - Forcing step in negative mode 1 eval=-8.9D+00 grad= 3.3D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99957781926110 47.99999999999999 4.2218073890154528E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.157 0.544 > - a2=< -0.079 10.994 0.094 > - a3=< -1.296 0.148 9.711 > - reciprocal: b1=< 0.935 0.006 0.125 > - b2=< 0.014 0.572 -0.007 > - b3=< -0.053 -0.006 0.640 > - lattice: a= 6.670 b= 10.995 c= 9.798 - alpha= 88.596 beta= 92.938 gamma= 91.719 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63285911 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088226018E+03 -0.47555E-04 0.60624E-02 - 20 -0.2088226859E+03 -0.62864E-06 0.25117E-05 - 30 -0.2088226872E+03 -0.10725E-07 0.35231E-07 - 40 -0.2088226872E+03 -0.98036E-09 0.34050E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088226872E+03 ( -0.99439E+01/ion) - total orbital energy: 0.2335370058E+02 ( 0.48654E+00/electron) - hartree energy : 0.4587399227E+02 ( 0.95571E+00/electron) - exc-corr energy : -0.5275204474E+02 ( -0.10990E+01/electron) - ion-ion energy : -0.2017654743E+03 ( -0.96079E+01/ion) - - kinetic (planewave) : 0.1489733688E+03 ( 0.31036E+01/electron) - V_local (planewave) : -0.1450204513E+03 ( -0.30213E+01/electron) - V_nl (planewave) : -0.4132077909E+01 ( -0.86085E-01/electron) - V_Coul (planewave) : 0.9174798454E+02 ( 0.19114E+01/electron) - V_xc. (planewave) : -0.6821512355E+02 ( -0.14211E+01/electron) - Virial Coefficient : -0.8432357355E+00 - - orbital energies: - 0.6130831E+00 ( 16.683eV) - 0.6106401E+00 ( 16.616eV) - 0.6100765E+00 ( 16.601eV) - 0.5736643E+00 ( 15.610eV) - 0.5700715E+00 ( 15.513eV) - 0.5608499E+00 ( 15.262eV) - 0.5295531E+00 ( 14.410eV) - 0.5181337E+00 ( 14.099eV) - 0.4931227E+00 ( 13.419eV) - 0.4919033E+00 ( 13.385eV) - 0.4817446E+00 ( 13.109eV) - 0.4691986E+00 ( 12.768eV) - 0.4620114E+00 ( 12.572eV) - 0.4518924E+00 ( 12.297eV) - 0.4492981E+00 ( 12.226eV) - 0.4350684E+00 ( 11.839eV) - 0.4204848E+00 ( 11.442eV) - 0.4181021E+00 ( 11.377eV) - 0.3895256E+00 ( 10.600eV) - 0.3646816E+00 ( 9.924eV) - 0.3587875E+00 ( 9.763eV) - 0.3384478E+00 ( 9.210eV) - 0.3308053E+00 ( 9.002eV) - 0.3239088E+00 ( 8.814eV) - 0.3049810E+00 ( 8.299eV) - 0.2979638E+00 ( 8.108eV) - 0.2937068E+00 ( 7.992eV) - 0.2872381E+00 ( 7.816eV) - 0.2660006E+00 ( 7.238eV) - 0.2362917E+00 ( 6.430eV) - 0.2174580E+00 ( 5.917eV) - 0.2064488E+00 ( 5.618eV) - 0.1781771E+00 ( 4.848eV) - 0.1769311E+00 ( 4.815eV) - 0.1670053E+00 ( 4.544eV) - 0.1219031E+00 ( 3.317eV) - -0.5940215E-01 ( -1.616eV) - -0.7081973E-01 ( -1.927eV) - -0.1202781E+00 ( -3.273eV) - -0.1382616E+00 ( -3.762eV) - -0.1452058E+00 ( -3.951eV) - -0.1737592E+00 ( -4.728eV) - -0.1779515E+00 ( -4.842eV) - -0.2240330E+00 ( -6.096eV) - -0.2475227E+00 ( -6.735eV) - -0.2741151E+00 ( -7.459eV) - -0.3044551E+00 ( -8.285eV) - -0.4065062E+00 ( -11.062eV) - - Total PSPW energy : -0.2088226872E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315574E+01 - main loop : 0.125267E+02 - epilogue : 0.412421E-01 - total : 0.157236E+02 - cputime/step: 0.150924E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100793E+00 0.121437E-02 - dot products : 0.235587E+01 0.283840E-01 - geodesic : 0.225628E+01 0.271841E-01 - ffm_dgemm : 0.442470E+00 0.533096E-02 - fmf_dgemm : 0.176853E+01 0.213076E-01 - m_diagonalize : 0.429318E-01 0.517251E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296079E+00 0.356721E-02 - local pseudopotentials : 0.667095E-03 0.803729E-05 - non-local pseudopotentials : 0.306061E+01 0.368748E-01 - hartree potentials : 0.119607E-01 0.144105E-03 - ion-ion interaction : 0.120868E+01 0.145625E-01 - structure factors : 0.939581E-01 0.113203E-02 - phase factors : 0.557899E-04 0.672168E-06 - masking and packing : 0.405771E+00 0.488880E-02 - queue fft : 0.389155E+01 0.468861E-01 - queue fft (serial) : 0.212850E+01 0.256446E-01 - queue fft (message passing): 0.145706E+01 0.175549E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:32 2011 <<< - Line search: - step= 1.00 grad=-8.7D-03 hess= 1.4D-02 energy= -208.822687 mode=bracket - new step= 0.31 predicted energy= -208.829333 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983248148327 48.00000000000000 1.6751851672580642E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.146 0.513 > - a2=< -0.074 10.995 0.086 > - a3=< -1.302 0.103 9.718 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.805 - alpha= 88.902 beta= 93.230 gamma= 91.607 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63245815 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088249188E+03 -0.23107E-04 0.29204E-02 - 20 -0.2088249608E+03 -0.33203E-06 0.13189E-05 - 30 -0.2088249615E+03 -0.56675E-08 0.18714E-07 - 40 -0.2088249615E+03 -0.69349E-09 0.14674E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:47:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088249615E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2337764262E+02 ( 0.48703E+00/electron) - hartree energy : 0.4588011131E+02 ( 0.95584E+00/electron) - exc-corr energy : -0.5274160764E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017825829E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1489362778E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449853522E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4131807860E+01 ( -0.86079E-01/electron) - V_Coul (planewave) : 0.9176022262E+02 ( 0.19117E+01/electron) - V_xc. (planewave) : -0.6820169777E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430359416E+00 - - orbital energies: - 0.6141417E+00 ( 16.712eV) - 0.6108439E+00 ( 16.622eV) - 0.6097969E+00 ( 16.594eV) - 0.5740875E+00 ( 15.622eV) - 0.5708112E+00 ( 15.533eV) - 0.5617483E+00 ( 15.286eV) - 0.5304440E+00 ( 14.434eV) - 0.5187924E+00 ( 14.117eV) - 0.4931983E+00 ( 13.421eV) - 0.4909061E+00 ( 13.358eV) - 0.4816775E+00 ( 13.107eV) - 0.4689488E+00 ( 12.761eV) - 0.4628345E+00 ( 12.594eV) - 0.4516727E+00 ( 12.291eV) - 0.4485704E+00 ( 12.206eV) - 0.4336746E+00 ( 11.801eV) - 0.4208221E+00 ( 11.451eV) - 0.4189674E+00 ( 11.401eV) - 0.3894847E+00 ( 10.599eV) - 0.3653934E+00 ( 9.943eV) - 0.3591255E+00 ( 9.772eV) - 0.3386834E+00 ( 9.216eV) - 0.3297228E+00 ( 8.972eV) - 0.3244320E+00 ( 8.828eV) - 0.3058729E+00 ( 8.323eV) - 0.2963655E+00 ( 8.065eV) - 0.2945131E+00 ( 8.014eV) - 0.2882803E+00 ( 7.845eV) - 0.2668862E+00 ( 7.262eV) - 0.2366951E+00 ( 6.441eV) - 0.2182890E+00 ( 5.940eV) - 0.2063661E+00 ( 5.616eV) - 0.1778596E+00 ( 4.840eV) - 0.1770378E+00 ( 4.817eV) - 0.1675546E+00 ( 4.559eV) - 0.1223231E+00 ( 3.329eV) - -0.5883851E-01 ( -1.601eV) - -0.7053909E-01 ( -1.919eV) - -0.1198599E+00 ( -3.262eV) - -0.1386571E+00 ( -3.773eV) - -0.1443963E+00 ( -3.929eV) - -0.1725536E+00 ( -4.695eV) - -0.1773632E+00 ( -4.826eV) - -0.2247311E+00 ( -6.115eV) - -0.2471116E+00 ( -6.724eV) - -0.2735713E+00 ( -7.444eV) - -0.3043077E+00 ( -8.281eV) - -0.4060727E+00 ( -11.050eV) - - Total PSPW energy : -0.2088249615E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314746E+01 - main loop : 0.120111E+02 - epilogue : 0.375419E-01 - total : 0.151961E+02 - cputime/step: 0.150139E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100124E+00 0.125155E-02 - dot products : 0.220087E+01 0.275108E-01 - geodesic : 0.215624E+01 0.269531E-01 - ffm_dgemm : 0.434657E+00 0.543321E-02 - fmf_dgemm : 0.174661E+01 0.218326E-01 - m_diagonalize : 0.413399E-01 0.516748E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286546E+00 0.358182E-02 - local pseudopotentials : 0.686884E-03 0.858605E-05 - non-local pseudopotentials : 0.286366E+01 0.357957E-01 - hartree potentials : 0.111027E-01 0.138783E-03 - ion-ion interaction : 0.119676E+01 0.149595E-01 - structure factors : 0.917645E-01 0.114706E-02 - phase factors : 0.641346E-04 0.801682E-06 - masking and packing : 0.403014E+00 0.503767E-02 - queue fft : 0.376262E+01 0.470327E-01 - queue fft (serial) : 0.204357E+01 0.255446E-01 - queue fft (message passing): 0.142340E+01 0.177926E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:47:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:47:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990798436320 48.00000000000001 9.2015636795395039E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.142 0.502 > - a2=< -0.073 10.995 0.084 > - a3=< -1.304 0.088 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.013 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 89.005 beta= 93.329 gamma= 91.569 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63232960 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:47:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088269925E+03 -0.30222E-05 0.34515E-03 - 20 -0.2088269977E+03 -0.34471E-07 0.14064E-06 - 30 -0.2088269977E+03 -0.57726E-09 0.17943E-08 - 40 -0.2088269977E+03 -0.47939E-09 0.19863E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088269977E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338617562E+02 ( 0.48721E+00/electron) - hartree energy : 0.4588472358E+02 ( 0.95593E+00/electron) - exc-corr energy : -0.5273851987E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017876704E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489286612E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449801395E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4134052722E+01 ( -0.86126E-01/electron) - V_Coul (planewave) : 0.9176944716E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819774051E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429706180E+00 - - orbital energies: - 0.6152008E+00 ( 16.741eV) - 0.6107071E+00 ( 16.618eV) - 0.6092444E+00 ( 16.579eV) - 0.5745785E+00 ( 15.635eV) - 0.5713401E+00 ( 15.547eV) - 0.5617132E+00 ( 15.285eV) - 0.5309634E+00 ( 14.448eV) - 0.5187955E+00 ( 14.117eV) - 0.4932147E+00 ( 13.421eV) - 0.4904685E+00 ( 13.346eV) - 0.4815831E+00 ( 13.105eV) - 0.4691202E+00 ( 12.766eV) - 0.4633003E+00 ( 12.607eV) - 0.4516627E+00 ( 12.290eV) - 0.4482210E+00 ( 12.197eV) - 0.4329997E+00 ( 11.783eV) - 0.4208362E+00 ( 11.452eV) - 0.4193965E+00 ( 11.412eV) - 0.3895006E+00 ( 10.599eV) - 0.3654821E+00 ( 9.945eV) - 0.3593927E+00 ( 9.780eV) - 0.3384278E+00 ( 9.209eV) - 0.3292407E+00 ( 8.959eV) - 0.3246598E+00 ( 8.835eV) - 0.3060690E+00 ( 8.329eV) - 0.2958435E+00 ( 8.050eV) - 0.2947824E+00 ( 8.022eV) - 0.2888677E+00 ( 7.861eV) - 0.2672682E+00 ( 7.273eV) - 0.2368271E+00 ( 6.444eV) - 0.2185023E+00 ( 5.946eV) - 0.2062685E+00 ( 5.613eV) - 0.1778518E+00 ( 4.840eV) - 0.1766154E+00 ( 4.806eV) - 0.1679092E+00 ( 4.569eV) - 0.1225130E+00 ( 3.334eV) - -0.5857670E-01 ( -1.594eV) - -0.7035879E-01 ( -1.915eV) - -0.1197155E+00 ( -3.258eV) - -0.1387735E+00 ( -3.776eV) - -0.1440961E+00 ( -3.921eV) - -0.1721347E+00 ( -4.684eV) - -0.1771230E+00 ( -4.820eV) - -0.2250091E+00 ( -6.123eV) - -0.2469772E+00 ( -6.721eV) - -0.2733598E+00 ( -7.439eV) - -0.3042452E+00 ( -8.279eV) - -0.4059096E+00 ( -11.045eV) - - Total PSPW energy : -0.2088269977E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312237E+01 - main loop : 0.114059E+02 - epilogue : 0.370209E-01 - total : 0.145653E+02 - cputime/step: 0.148129E+00 ( 77 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.965319E-01 0.125366E-02 - dot products : 0.211953E+01 0.275264E-01 - geodesic : 0.195012E+01 0.253262E-01 - ffm_dgemm : 0.390929E+00 0.507700E-02 - fmf_dgemm : 0.154570E+01 0.200740E-01 - m_diagonalize : 0.367682E-01 0.477509E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275510E+00 0.357805E-02 - local pseudopotentials : 0.552893E-03 0.718042E-05 - non-local pseudopotentials : 0.274272E+01 0.356197E-01 - hartree potentials : 0.104396E-01 0.135580E-03 - ion-ion interaction : 0.119702E+01 0.155457E-01 - structure factors : 0.895007E-01 0.116235E-02 - phase factors : 0.579357E-04 0.752412E-06 - masking and packing : 0.390880E+00 0.507636E-02 - queue fft : 0.360356E+01 0.467994E-01 - queue fft (serial) : 0.196696E+01 0.255449E-01 - queue fft (message passing): 0.134897E+01 0.175190E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.140 0.495 > - a2=< -0.072 10.995 0.082 > - a3=< -1.305 0.078 9.721 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.809 - alpha= 89.074 beta= 93.395 gamma= 91.543 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1645 waves 1645 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63224598 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088272829E+03 -0.12073E-05 0.14976E-03 - 20 -0.2088272850E+03 -0.16950E-07 0.65589E-07 - 30 -0.2088272851E+03 -0.66740E-09 0.90137E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088272851E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2339162772E+02 ( 0.48733E+00/electron) - hartree energy : 0.4588662541E+02 ( 0.95597E+00/electron) - exc-corr energy : -0.5273628351E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017908625E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1489222211E+03 ( 0.31025E+01/electron) - V_local (planewave) : -0.1449737315E+03 ( -0.30203E+01/electron) - V_nl (planewave) : -0.4135254057E+01 ( -0.86151E-01/electron) - V_Coul (planewave) : 0.9177325083E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819485864E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8429272169E+00 - - orbital energies: - 0.6154587E+00 ( 16.748eV) - 0.6107449E+00 ( 16.619eV) - 0.6091744E+00 ( 16.577eV) - 0.5746625E+00 ( 15.637eV) - 0.5714022E+00 ( 15.549eV) - 0.5618974E+00 ( 15.290eV) - 0.5309748E+00 ( 14.449eV) - 0.5190050E+00 ( 14.123eV) - 0.4932604E+00 ( 13.422eV) - 0.4903390E+00 ( 13.343eV) - 0.4815229E+00 ( 13.103eV) - 0.4690790E+00 ( 12.764eV) - 0.4635003E+00 ( 12.613eV) - 0.4516273E+00 ( 12.290eV) - 0.4481076E+00 ( 12.194eV) - 0.4327810E+00 ( 11.777eV) - 0.4208855E+00 ( 11.453eV) - 0.4195472E+00 ( 11.417eV) - 0.3895206E+00 ( 10.599eV) - 0.3656799E+00 ( 9.951eV) - 0.3594090E+00 ( 9.780eV) - 0.3385208E+00 ( 9.212eV) - 0.3290553E+00 ( 8.954eV) - 0.3247086E+00 ( 8.836eV) - 0.3062343E+00 ( 8.333eV) - 0.2955256E+00 ( 8.042eV) - 0.2949932E+00 ( 8.027eV) - 0.2891140E+00 ( 7.867eV) - 0.2674973E+00 ( 7.279eV) - 0.2369115E+00 ( 6.447eV) - 0.2186887E+00 ( 5.951eV) - 0.2062382E+00 ( 5.612eV) - 0.1780258E+00 ( 4.844eV) - 0.1764017E+00 ( 4.800eV) - 0.1679957E+00 ( 4.571eV) - 0.1226185E+00 ( 3.337eV) - -0.5844700E-01 ( -1.590eV) - -0.7029149E-01 ( -1.913eV) - -0.1196176E+00 ( -3.255eV) - -0.1388532E+00 ( -3.778eV) - -0.1438962E+00 ( -3.916eV) - -0.1718750E+00 ( -4.677eV) - -0.1769936E+00 ( -4.816eV) - -0.2251733E+00 ( -6.127eV) - -0.2468791E+00 ( -6.718eV) - -0.2732334E+00 ( -7.435eV) - -0.3042195E+00 ( -8.278eV) - -0.4058153E+00 ( -11.043eV) - - Total PSPW energy : -0.2088272851E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310894E+01 - main loop : 0.953255E+01 - epilogue : 0.376978E-01 - total : 0.126792E+02 - cputime/step: 0.151310E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.805206E-01 0.127811E-02 - dot products : 0.175222E+01 0.278130E-01 - geodesic : 0.172904E+01 0.274451E-01 - ffm_dgemm : 0.353323E+00 0.560831E-02 - fmf_dgemm : 0.139691E+01 0.221732E-01 - m_diagonalize : 0.334804E-01 0.531435E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.225408E+00 0.357790E-02 - local pseudopotentials : 0.569105E-03 0.903342E-05 - non-local pseudopotentials : 0.226110E+01 0.358904E-01 - hartree potentials : 0.867748E-02 0.137738E-03 - ion-ion interaction : 0.902010E+00 0.143176E-01 - structure factors : 0.711815E-01 0.112987E-02 - phase factors : 0.660419E-04 0.104828E-05 - masking and packing : 0.328959E+00 0.522157E-02 - queue fft : 0.300027E+01 0.476234E-01 - queue fft (serial) : 0.161732E+01 0.256718E-01 - queue fft (message passing): 0.114796E+01 0.182216E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995839059216 48.00000000000000 4.1609407844589441E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.142 0.502 > - a2=< -0.073 10.995 0.084 > - a3=< -1.304 0.088 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.013 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 89.005 beta= 93.329 gamma= 91.569 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63232960 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088270069E+03 -0.98103E-06 0.14186E-03 - 20 -0.2088270087E+03 -0.13246E-07 0.52533E-07 - 30 -0.2088270087E+03 -0.87026E-09 0.63161E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088270087E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338623250E+02 ( 0.48721E+00/electron) - hartree energy : 0.4588631568E+02 ( 0.95596E+00/electron) - exc-corr energy : -0.5273851845E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017861529E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489287111E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449831373E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4134226783E+01 ( -0.86130E-01/electron) - V_Coul (planewave) : 0.9177263136E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819774590E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429702888E+00 - - orbital energies: - 0.6151964E+00 ( 16.740eV) - 0.6107115E+00 ( 16.618eV) - 0.6092385E+00 ( 16.578eV) - 0.5745732E+00 ( 15.635eV) - 0.5713455E+00 ( 15.547eV) - 0.5617220E+00 ( 15.285eV) - 0.5309767E+00 ( 14.449eV) - 0.5188244E+00 ( 14.118eV) - 0.4932206E+00 ( 13.421eV) - 0.4904651E+00 ( 13.346eV) - 0.4815916E+00 ( 13.105eV) - 0.4691183E+00 ( 12.765eV) - 0.4632906E+00 ( 12.607eV) - 0.4516499E+00 ( 12.290eV) - 0.4482144E+00 ( 12.197eV) - 0.4330076E+00 ( 11.783eV) - 0.4208317E+00 ( 11.452eV) - 0.4194050E+00 ( 11.413eV) - 0.3895010E+00 ( 10.599eV) - 0.3654844E+00 ( 9.945eV) - 0.3593985E+00 ( 9.780eV) - 0.3384164E+00 ( 9.209eV) - 0.3292543E+00 ( 8.960eV) - 0.3246521E+00 ( 8.834eV) - 0.3060776E+00 ( 8.329eV) - 0.2958449E+00 ( 8.050eV) - 0.2947903E+00 ( 8.022eV) - 0.2888690E+00 ( 7.861eV) - 0.2672648E+00 ( 7.273eV) - 0.2368169E+00 ( 6.444eV) - 0.2184877E+00 ( 5.945eV) - 0.2062729E+00 ( 5.613eV) - 0.1778568E+00 ( 4.840eV) - 0.1766021E+00 ( 4.806eV) - 0.1679112E+00 ( 4.569eV) - 0.1224963E+00 ( 3.333eV) - -0.5858083E-01 ( -1.594eV) - -0.7033159E-01 ( -1.914eV) - -0.1197192E+00 ( -3.258eV) - -0.1387677E+00 ( -3.776eV) - -0.1440896E+00 ( -3.921eV) - -0.1721378E+00 ( -4.684eV) - -0.1771197E+00 ( -4.820eV) - -0.2250214E+00 ( -6.123eV) - -0.2469914E+00 ( -6.721eV) - -0.2733471E+00 ( -7.438eV) - -0.3042417E+00 ( -8.279eV) - -0.4059158E+00 ( -11.046eV) - - Total PSPW energy : -0.2088270087E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311631E+01 - main loop : 0.909966E+01 - epilogue : 0.371089E-01 - total : 0.122531E+02 - cputime/step: 0.149175E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.794013E-01 0.130166E-02 - dot products : 0.162497E+01 0.266388E-01 - geodesic : 0.166066E+01 0.272239E-01 - ffm_dgemm : 0.355818E+00 0.583308E-02 - fmf_dgemm : 0.135528E+01 0.222178E-01 - m_diagonalize : 0.332544E-01 0.545154E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219319E+00 0.359539E-02 - local pseudopotentials : 0.700951E-03 0.114910E-04 - non-local pseudopotentials : 0.202315E+01 0.331664E-01 - hartree potentials : 0.803041E-02 0.131646E-03 - ion-ion interaction : 0.907975E+00 0.148848E-01 - structure factors : 0.666916E-01 0.109331E-02 - phase factors : 0.538826E-04 0.883321E-06 - masking and packing : 0.343701E+00 0.563444E-02 - queue fft : 0.295155E+01 0.483861E-01 - queue fft (serial) : 0.157910E+01 0.258869E-01 - queue fft (message passing): 0.114097E+01 0.187045E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.142 0.502 > - a2=< -0.073 10.995 0.084 > - a3=< -1.304 0.088 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.013 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 89.005 beta= 93.329 gamma= 91.569 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63232960 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088270295E+03 -0.17966E-07 0.40513E-05 - 20 -0.2088270295E+03 -0.31649E-09 0.13114E-08 - 30 -0.2088270295E+03 -0.20800E-09 0.14515E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088270295E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338634881E+02 ( 0.48722E+00/electron) - hartree energy : 0.4588950672E+02 ( 0.95603E+00/electron) - exc-corr energy : -0.5273852087E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017831138E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1489288188E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449891528E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4134567622E+01 ( -0.86137E-01/electron) - V_Coul (planewave) : 0.9177901344E+02 ( 0.19121E+01/electron) - V_xc. (planewave) : -0.6819776302E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429696214E+00 - - orbital energies: - 0.6151874E+00 ( 16.740eV) - 0.6107217E+00 ( 16.619eV) - 0.6092280E+00 ( 16.578eV) - 0.5745627E+00 ( 15.635eV) - 0.5713565E+00 ( 15.548eV) - 0.5617402E+00 ( 15.286eV) - 0.5310039E+00 ( 14.449eV) - 0.5188828E+00 ( 14.120eV) - 0.4932323E+00 ( 13.422eV) - 0.4904586E+00 ( 13.346eV) - 0.4816093E+00 ( 13.105eV) - 0.4691140E+00 ( 12.765eV) - 0.4632710E+00 ( 12.606eV) - 0.4516249E+00 ( 12.289eV) - 0.4482021E+00 ( 12.196eV) - 0.4330231E+00 ( 11.783eV) - 0.4208230E+00 ( 11.451eV) - 0.4194227E+00 ( 11.413eV) - 0.3895016E+00 ( 10.599eV) - 0.3654899E+00 ( 9.946eV) - 0.3594101E+00 ( 9.780eV) - 0.3383935E+00 ( 9.208eV) - 0.3292816E+00 ( 8.960eV) - 0.3246362E+00 ( 8.834eV) - 0.3060948E+00 ( 8.329eV) - 0.2958469E+00 ( 8.050eV) - 0.2948056E+00 ( 8.022eV) - 0.2888721E+00 ( 7.861eV) - 0.2672579E+00 ( 7.273eV) - 0.2367967E+00 ( 6.444eV) - 0.2184586E+00 ( 5.945eV) - 0.2062816E+00 ( 5.613eV) - 0.1778665E+00 ( 4.840eV) - 0.1765749E+00 ( 4.805eV) - 0.1679134E+00 ( 4.569eV) - 0.1224616E+00 ( 3.332eV) - -0.5858802E-01 ( -1.594eV) - -0.7027562E-01 ( -1.912eV) - -0.1197260E+00 ( -3.258eV) - -0.1387562E+00 ( -3.776eV) - -0.1440772E+00 ( -3.921eV) - -0.1721448E+00 ( -4.684eV) - -0.1771130E+00 ( -4.820eV) - -0.2250463E+00 ( -6.124eV) - -0.2470201E+00 ( -6.722eV) - -0.2733210E+00 ( -7.438eV) - -0.3042359E+00 ( -8.279eV) - -0.4059293E+00 ( -11.046eV) - - Total PSPW energy : -0.2088270295E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222608E+00 - main loop : 0.798687E+01 - epilogue : 0.369101E-01 - total : 0.824638E+01 - cputime/step: 0.147905E+00 ( 54 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.674324E-01 0.124875E-02 - dot products : 0.146832E+01 0.271911E-01 - geodesic : 0.124181E+01 0.229964E-01 - ffm_dgemm : 0.256098E+00 0.474256E-02 - fmf_dgemm : 0.102951E+01 0.190650E-01 - m_diagonalize : 0.245366E-01 0.454382E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.192487E+00 0.356457E-02 - local pseudopotentials : 0.591993E-03 0.109628E-04 - non-local pseudopotentials : 0.200276E+01 0.370881E-01 - hartree potentials : 0.738192E-02 0.136702E-03 - ion-ion interaction : 0.894304E+00 0.165612E-01 - structure factors : 0.673048E-01 0.124639E-02 - phase factors : 0.550747E-04 0.101990E-05 - masking and packing : 0.261834E+00 0.484878E-02 - queue fft : 0.247921E+01 0.459113E-01 - queue fft (serial) : 0.136979E+01 0.253666E-01 - queue fft (message passing): 0.911524E+00 0.168801E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:35 2011 <<< -warning: line search wanted E= -208.829333 found E= -208.824961 Giving up search, set alpha= 0.04 - - -------- - Step 94 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17628774 5.05469482 3.33519696 - 2 Si 14.0000 4.09271055 5.88429588 6.96860496 - 3 Si 14.0000 1.20081008 9.76026307 4.33541589 - 4 Si 14.0000 4.06818822 1.17872763 5.96838604 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82724250 7.75043877 8.86102344 - 7 Mg 12.0000 4.44175580 3.18855194 1.44277849 - 8 O 8.0000 0.66944908 8.25118761 1.84671429 - 9 O 8.0000 4.59954922 2.68780310 8.45708764 - 10 O 8.0000 3.53609149 6.88584987 4.00456092 - 11 O 8.0000 1.73290681 4.05314084 6.29924101 - 12 O 8.0000 1.57265764 4.46581815 0.46911176 - 13 O 8.0000 3.69634066 6.47317256 9.83469017 - 14 O 8.0000 1.84700995 1.39934045 2.60508200 - 15 O 8.0000 3.42198835 9.53965026 7.69871993 - 16 O 8.0000 4.80118826 10.49992190 3.61369886 - 17 O 8.0000 0.46781004 0.43906880 6.69010306 - 18 O 8.0000 0.04642556 7.33925740 5.80930512 - 19 O 8.0000 5.22257274 3.59973331 4.49449681 - 20 H 1.0000 5.01117483 7.37943515 2.66840841 - 21 H 1.0000 0.25782347 3.55955556 7.63539352 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.142 0.500 > - a2=< -0.073 10.995 0.083 > - a3=< -1.304 0.085 9.720 > - a= 6.666 b= 10.996 c= 9.808 - alpha= 89.022 beta= 93.345 gamma= 91.562 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.142 0.500 > - a2=< -0.073 10.995 0.083 > - a3=< -1.304 0.085 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.022 beta= 93.345 gamma= 91.562 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63230854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088266642E+03 -0.76726E-07 0.12829E-04 - 20 -0.2088266643E+03 -0.10032E-08 0.38912E-08 - 30 -0.2088266643E+03 -0.64601E-09 0.36382E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:48:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088266643E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338758046E+02 ( 0.48724E+00/electron) - hartree energy : 0.4588479321E+02 ( 0.95593E+00/electron) - exc-corr energy : -0.5273787511E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017884834E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489256593E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449773816E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4133376775E+01 ( -0.86112E-01/electron) - V_Coul (planewave) : 0.9176958642E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819690692E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429580197E+00 - - orbital energies: - 0.6152588E+00 ( 16.742eV) - 0.6107140E+00 ( 16.619eV) - 0.6092231E+00 ( 16.578eV) - 0.5746011E+00 ( 15.636eV) - 0.5713547E+00 ( 15.547eV) - 0.5617580E+00 ( 15.286eV) - 0.5310221E+00 ( 14.450eV) - 0.5188425E+00 ( 14.119eV) - 0.4932217E+00 ( 13.421eV) - 0.4904338E+00 ( 13.345eV) - 0.4815660E+00 ( 13.104eV) - 0.4691119E+00 ( 12.765eV) - 0.4633464E+00 ( 12.608eV) - 0.4516581E+00 ( 12.290eV) - 0.4481909E+00 ( 12.196eV) - 0.4329452E+00 ( 11.781eV) - 0.4208560E+00 ( 11.452eV) - 0.4194347E+00 ( 11.413eV) - 0.3894998E+00 ( 10.599eV) - 0.3655329E+00 ( 9.947eV) - 0.3594042E+00 ( 9.780eV) - 0.3384492E+00 ( 9.210eV) - 0.3291929E+00 ( 8.958eV) - 0.3246850E+00 ( 8.835eV) - 0.3061188E+00 ( 8.330eV) - 0.2957645E+00 ( 8.048eV) - 0.2948322E+00 ( 8.023eV) - 0.2889292E+00 ( 7.862eV) - 0.2673221E+00 ( 7.274eV) - 0.2368454E+00 ( 6.445eV) - 0.2185481E+00 ( 5.947eV) - 0.2062668E+00 ( 5.613eV) - 0.1779065E+00 ( 4.841eV) - 0.1765604E+00 ( 4.804eV) - 0.1679318E+00 ( 4.570eV) - 0.1225397E+00 ( 3.335eV) - -0.5854752E-01 ( -1.593eV) - -0.7034664E-01 ( -1.914eV) - -0.1196949E+00 ( -3.257eV) - -0.1387982E+00 ( -3.777eV) - -0.1440513E+00 ( -3.920eV) - -0.1720722E+00 ( -4.682eV) - -0.1770950E+00 ( -4.819eV) - -0.2250531E+00 ( -6.124eV) - -0.2469566E+00 ( -6.720eV) - -0.2733317E+00 ( -7.438eV) - -0.3042429E+00 ( -8.279eV) - -0.4058886E+00 ( -11.045eV) - - Total PSPW energy : -0.2088266643E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00133 -0.00644 -0.00220 ) - 2 Si ( 0.00133 0.00644 0.00220 ) - 3 Si ( -0.00816 -0.00030 0.00119 ) - 4 Si ( 0.00816 0.00030 -0.00119 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00675 0.01175 0.01841 ) - 7 Mg ( 0.00675 -0.01175 -0.01841 ) - 8 O ( -0.00214 0.00676 -0.01898 ) - 9 O ( 0.00214 -0.00676 0.01898 ) - 10 O ( 0.00556 -0.00343 0.00801 ) - 11 O ( -0.00556 0.00343 -0.00801 ) - 12 O ( 0.00022 0.01305 0.03932 ) - 13 O ( -0.00022 -0.01305 -0.03932 ) - 14 O ( -0.00847 -0.00684 0.00495 ) - 15 O ( 0.00847 0.00684 -0.00495 ) - 16 O ( -0.00520 -0.00252 0.03576 ) - 17 O ( 0.00520 0.00252 -0.03576 ) - 18 O ( -0.00416 0.00673 -0.00260 ) - 19 O ( 0.00416 -0.00673 0.00260 ) - 20 H ( -0.00492 0.00403 -0.00615 ) - 21 H ( 0.00492 -0.00403 0.00615 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.946036E-01 - |F|/nion = 0.450494E-02 - max|Fatom|= 0.414311E-01 ( 2.130eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00131 0.03819 -0.03119 ) - ( 0.05609 0.00289 -0.03414 ) - ( -0.03829 -0.02838 0.03599 ) - =================================================== - |S| = 0.10158E+00 - pressure = 0.134E-01 au - = 0.394E+01 Mbar - = 0.394E+03 GPa - = 0.389E+07 atm - - - dE/da = -0.00276 - dE/db = 0.00242 - dE/dc = 0.03952 - dE/dalpha = 0.34359 - dE/dbeta = 0.25817 - dE/dgamma = -0.37551 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312557E+01 - main loop : 0.122576E+02 - epilogue : 0.374520E-01 - total : 0.154206E+02 - cputime/step: 0.250154E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.885961E-01 0.180808E-02 - dot products : 0.159937E+01 0.326402E-01 - geodesic : 0.134704E+01 0.274907E-01 - ffm_dgemm : 0.267828E+00 0.546588E-02 - fmf_dgemm : 0.103174E+01 0.210559E-01 - m_diagonalize : 0.253470E-01 0.517286E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.175644E+00 0.358458E-02 - local pseudopotentials : 0.486970E-02 0.993816E-04 - non-local pseudopotentials : 0.207824E+01 0.424131E-01 - hartree potentials : 0.670314E-02 0.136799E-03 - ion-ion interaction : 0.185291E+01 0.378144E-01 - structure factors : 0.801723E-01 0.163617E-02 - phase factors : 0.569820E-04 0.116290E-05 - masking and packing : 0.272531E+00 0.556186E-02 - queue fft : 0.231356E+01 0.472156E-01 - queue fft (serial) : 0.125722E+01 0.256576E-01 - queue fft (message passing): 0.872769E+00 0.178116E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:48:51 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 94 -208.82666434 1.3D-03 0.38303 0.10986 0.00038 0.00254 7090.7 - ok - - Forcing step in negative mode 1 eval=-9.6D+00 grad= 3.3D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:48:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991737572738 48.00000000000000 8.2624272621956152E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.145 0.508 > - a2=< -0.074 10.995 0.085 > - a3=< -1.303 0.099 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.806 - alpha= 88.933 beta= 93.271 gamma= 91.592 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63240948 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:48:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088249916E+03 -0.85340E-05 0.16149E-02 - 20 -0.2088250068E+03 -0.13110E-06 0.52982E-06 - 30 -0.2088250070E+03 -0.32272E-08 0.81330E-08 - 40 -0.2088250071E+03 -0.70548E-09 0.95782E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088250071E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2337646183E+02 ( 0.48701E+00/electron) - hartree energy : 0.4588047823E+02 ( 0.95584E+00/electron) - exc-corr energy : -0.5274315412E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017815415E+03 ( -0.96086E+01/ion) - - kinetic (planewave) : 0.1489421634E+03 ( 0.31030E+01/electron) - V_local (planewave) : -0.1449935291E+03 ( -0.30207E+01/electron) - V_nl (planewave) : -0.4129423948E+01 ( -0.86030E-01/electron) - V_Coul (planewave) : 0.9176095645E+02 ( 0.19117E+01/electron) - V_xc. (planewave) : -0.6820370499E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430500720E+00 - - orbital energies: - 0.6145779E+00 ( 16.724eV) - 0.6105878E+00 ( 16.615eV) - 0.6095064E+00 ( 16.586eV) - 0.5737842E+00 ( 15.614eV) - 0.5711568E+00 ( 15.542eV) - 0.5612590E+00 ( 15.273eV) - 0.5306203E+00 ( 14.439eV) - 0.5183381E+00 ( 14.105eV) - 0.4927592E+00 ( 13.409eV) - 0.4905139E+00 ( 13.348eV) - 0.4820608E+00 ( 13.118eV) - 0.4691300E+00 ( 12.766eV) - 0.4631232E+00 ( 12.602eV) - 0.4517161E+00 ( 12.292eV) - 0.4484649E+00 ( 12.203eV) - 0.4337850E+00 ( 11.804eV) - 0.4206228E+00 ( 11.446eV) - 0.4190240E+00 ( 11.402eV) - 0.3895240E+00 ( 10.600eV) - 0.3652013E+00 ( 9.938eV) - 0.3590020E+00 ( 9.769eV) - 0.3384070E+00 ( 9.209eV) - 0.3298927E+00 ( 8.977eV) - 0.3248037E+00 ( 8.838eV) - 0.3057706E+00 ( 8.321eV) - 0.2966625E+00 ( 8.073eV) - 0.2944333E+00 ( 8.012eV) - 0.2882255E+00 ( 7.843eV) - 0.2669044E+00 ( 7.263eV) - 0.2367868E+00 ( 6.443eV) - 0.2184697E+00 ( 5.945eV) - 0.2063894E+00 ( 5.616eV) - 0.1774019E+00 ( 4.827eV) - 0.1770534E+00 ( 4.818eV) - 0.1680595E+00 ( 4.573eV) - 0.1227633E+00 ( 3.341eV) - -0.5913677E-01 ( -1.609eV) - -0.7095399E-01 ( -1.931eV) - -0.1200829E+00 ( -3.268eV) - -0.1387220E+00 ( -3.775eV) - -0.1443266E+00 ( -3.927eV) - -0.1725961E+00 ( -4.697eV) - -0.1773193E+00 ( -4.825eV) - -0.2247535E+00 ( -6.116eV) - -0.2469634E+00 ( -6.720eV) - -0.2737238E+00 ( -7.448eV) - -0.3040636E+00 ( -8.274eV) - -0.4059083E+00 ( -11.045eV) - - Total PSPW energy : -0.2088250071E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315853E+01 - main loop : 0.119084E+02 - epilogue : 0.404010E-01 - total : 0.151073E+02 - cputime/step: 0.152672E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.966110E-01 0.123860E-02 - dot products : 0.217965E+01 0.279442E-01 - geodesic : 0.215325E+01 0.276058E-01 - ffm_dgemm : 0.423684E+00 0.543184E-02 - fmf_dgemm : 0.172577E+01 0.221253E-01 - m_diagonalize : 0.404665E-01 0.518802E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279189E+00 0.357934E-02 - local pseudopotentials : 0.700951E-03 0.898655E-05 - non-local pseudopotentials : 0.288000E+01 0.369230E-01 - hartree potentials : 0.107398E-01 0.137690E-03 - ion-ion interaction : 0.119904E+01 0.153723E-01 - structure factors : 0.921388E-01 0.118127E-02 - phase factors : 0.581741E-04 0.745822E-06 - masking and packing : 0.394423E+00 0.505670E-02 - queue fft : 0.369112E+01 0.473221E-01 - queue fft (serial) : 0.200479E+01 0.257025E-01 - queue fft (message passing): 0.139586E+01 0.178957E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:06 2011 <<< - Line search: - step= 0.50 grad=-5.3D-03 hess= 1.7D-02 energy= -208.825007 mode=bracket - new step= 0.15 predicted energy= -208.827070 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.143 0.503 > - a2=< -0.073 10.995 0.084 > - a3=< -1.304 0.089 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.995 beta= 93.322 gamma= 91.571 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63233930 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088274473E+03 -0.48800E-05 0.78035E-03 - 20 -0.2088274559E+03 -0.72487E-07 0.29440E-06 - 30 -0.2088274560E+03 -0.17263E-08 0.45518E-08 - 40 -0.2088274560E+03 -0.81319E-09 0.19265E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088274560E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338414035E+02 ( 0.48717E+00/electron) - hartree energy : 0.4588468490E+02 ( 0.95593E+00/electron) - exc-corr energy : -0.5273974912E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017864944E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489346828E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449857479E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4134832326E+01 ( -0.86142E-01/electron) - V_Coul (planewave) : 0.9176936981E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819933202E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429906325E+00 - - orbital energies: - 0.6150598E+00 ( 16.737eV) - 0.6106701E+00 ( 16.617eV) - 0.6092911E+00 ( 16.580eV) - 0.5743521E+00 ( 15.629eV) - 0.5713169E+00 ( 15.546eV) - 0.5615920E+00 ( 15.282eV) - 0.5309005E+00 ( 14.447eV) - 0.5186496E+00 ( 14.113eV) - 0.4930890E+00 ( 13.418eV) - 0.4904596E+00 ( 13.346eV) - 0.4816966E+00 ( 13.108eV) - 0.4691150E+00 ( 12.765eV) - 0.4632701E+00 ( 12.606eV) - 0.4517000E+00 ( 12.291eV) - 0.4482462E+00 ( 12.197eV) - 0.4331558E+00 ( 11.787eV) - 0.4207795E+00 ( 11.450eV) - 0.4193258E+00 ( 11.411eV) - 0.3895096E+00 ( 10.599eV) - 0.3654089E+00 ( 9.943eV) - 0.3592800E+00 ( 9.777eV) - 0.3384235E+00 ( 9.209eV) - 0.3294028E+00 ( 8.964eV) - 0.3247297E+00 ( 8.836eV) - 0.3059930E+00 ( 8.327eV) - 0.2960231E+00 ( 8.055eV) - 0.2946871E+00 ( 8.019eV) - 0.2887262E+00 ( 7.857eV) - 0.2672019E+00 ( 7.271eV) - 0.2368269E+00 ( 6.444eV) - 0.2185267E+00 ( 5.946eV) - 0.2063128E+00 ( 5.614eV) - 0.1777416E+00 ( 4.837eV) - 0.1767122E+00 ( 4.809eV) - 0.1679711E+00 ( 4.571eV) - 0.1225988E+00 ( 3.336eV) - -0.5871139E-01 ( -1.598eV) - -0.7051741E-01 ( -1.919eV) - -0.1198016E+00 ( -3.260eV) - -0.1387542E+00 ( -3.776eV) - -0.1441217E+00 ( -3.922eV) - -0.1722212E+00 ( -4.686eV) - -0.1771510E+00 ( -4.821eV) - -0.2249470E+00 ( -6.121eV) - -0.2469510E+00 ( -6.720eV) - -0.2734397E+00 ( -7.441eV) - -0.3041729E+00 ( -8.277eV) - -0.4058862E+00 ( -11.045eV) - - Total PSPW energy : -0.2088274560E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312960E+01 - main loop : 0.113475E+02 - epilogue : 0.355101E-01 - total : 0.145126E+02 - cputime/step: 0.151299E+00 ( 75 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.929866E-01 0.123982E-02 - dot products : 0.212369E+01 0.283159E-01 - geodesic : 0.206872E+01 0.275829E-01 - ffm_dgemm : 0.405219E+00 0.540291E-02 - fmf_dgemm : 0.157359E+01 0.209812E-01 - m_diagonalize : 0.381424E-01 0.508566E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.268267E+00 0.357689E-02 - local pseudopotentials : 0.555038E-03 0.740051E-05 - non-local pseudopotentials : 0.265413E+01 0.353885E-01 - hartree potentials : 0.103192E-01 0.137590E-03 - ion-ion interaction : 0.120036E+01 0.160048E-01 - structure factors : 0.886729E-01 0.118231E-02 - phase factors : 0.579357E-04 0.772476E-06 - masking and packing : 0.380296E+00 0.507061E-02 - queue fft : 0.352000E+01 0.469333E-01 - queue fft (serial) : 0.191666E+01 0.255554E-01 - queue fft (message passing): 0.132289E+01 0.176386E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:20 2011 <<< - - -------- - Step 95 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17659247 5.05367011 3.33661890 - 2 Si 14.0000 4.09248850 5.88845228 6.96974221 - 3 Si 14.0000 1.19807437 9.76296910 4.33423524 - 4 Si 14.0000 4.07100660 1.17915329 5.97212588 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82554792 7.75397365 8.86216103 - 7 Mg 12.0000 4.44353304 3.18814873 1.44420009 - 8 O 8.0000 0.66691988 8.25202181 1.84619330 - 9 O 8.0000 4.60216108 2.69010058 8.46016782 - 10 O 8.0000 3.53499540 6.88670586 4.00583131 - 11 O 8.0000 1.73408557 4.05541652 6.30052981 - 12 O 8.0000 1.57358030 4.46643058 0.47177000 - 13 O 8.0000 3.69550067 6.47569181 9.83459111 - 14 O 8.0000 1.84794348 1.39963346 2.60468470 - 15 O 8.0000 3.42113748 9.54248893 7.70167642 - 16 O 8.0000 4.80156836 10.49902288 3.61722556 - 17 O 8.0000 0.46751260 0.44309951 6.68913556 - 18 O 8.0000 0.04618456 7.34196293 5.80824409 - 19 O 8.0000 5.22289640 3.60015946 4.49811703 - 20 H 1.0000 5.00673068 7.37972436 2.66834129 - 21 H 1.0000 0.26235029 3.56239803 7.63801983 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.143 0.503 > - a2=< -0.073 10.995 0.084 > - a3=< -1.304 0.089 9.720 > - a= 6.666 b= 10.996 c= 9.807 - alpha= 88.995 beta= 93.322 gamma= 91.571 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.126 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:20 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.143 0.503 > - a2=< -0.073 10.995 0.084 > - a3=< -1.304 0.089 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.995 beta= 93.322 gamma= 91.571 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63233930 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088274560E+03 -0.32927E-09 0.38397E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088274560E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338414062E+02 ( 0.48717E+00/electron) - hartree energy : 0.4588468519E+02 ( 0.95593E+00/electron) - exc-corr energy : -0.5273974918E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017864944E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489346830E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449857480E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4134832648E+01 ( -0.86142E-01/electron) - V_Coul (planewave) : 0.9176937038E+02 ( 0.19119E+01/electron) - V_xc. (planewave) : -0.6819933209E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429906309E+00 - - orbital energies: - 0.6150598E+00 ( 16.737eV) - 0.6106701E+00 ( 16.617eV) - 0.6092911E+00 ( 16.580eV) - 0.5743521E+00 ( 15.629eV) - 0.5713169E+00 ( 15.546eV) - 0.5615920E+00 ( 15.282eV) - 0.5309005E+00 ( 14.447eV) - 0.5186496E+00 ( 14.113eV) - 0.4930890E+00 ( 13.418eV) - 0.4904596E+00 ( 13.346eV) - 0.4816966E+00 ( 13.108eV) - 0.4691150E+00 ( 12.765eV) - 0.4632701E+00 ( 12.606eV) - 0.4517000E+00 ( 12.291eV) - 0.4482462E+00 ( 12.197eV) - 0.4331558E+00 ( 11.787eV) - 0.4207795E+00 ( 11.450eV) - 0.4193258E+00 ( 11.411eV) - 0.3895096E+00 ( 10.599eV) - 0.3654089E+00 ( 9.943eV) - 0.3592800E+00 ( 9.777eV) - 0.3384235E+00 ( 9.209eV) - 0.3294028E+00 ( 8.964eV) - 0.3247297E+00 ( 8.836eV) - 0.3059930E+00 ( 8.327eV) - 0.2960231E+00 ( 8.055eV) - 0.2946871E+00 ( 8.019eV) - 0.2887262E+00 ( 7.857eV) - 0.2672019E+00 ( 7.271eV) - 0.2368269E+00 ( 6.444eV) - 0.2185267E+00 ( 5.946eV) - 0.2063128E+00 ( 5.614eV) - 0.1777416E+00 ( 4.837eV) - 0.1767122E+00 ( 4.809eV) - 0.1679711E+00 ( 4.571eV) - 0.1225988E+00 ( 3.336eV) - -0.5871138E-01 ( -1.598eV) - -0.7051739E-01 ( -1.919eV) - -0.1198016E+00 ( -3.260eV) - -0.1387542E+00 ( -3.776eV) - -0.1441217E+00 ( -3.922eV) - -0.1722212E+00 ( -4.686eV) - -0.1771510E+00 ( -4.821eV) - -0.2249470E+00 ( -6.121eV) - -0.2469510E+00 ( -6.720eV) - -0.2734397E+00 ( -7.441eV) - -0.3041729E+00 ( -8.277eV) - -0.4058862E+00 ( -11.045eV) - - Total PSPW energy : -0.2088274560E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00112 -0.00598 -0.00204 ) - 2 Si ( 0.00112 0.00598 0.00204 ) - 3 Si ( -0.00771 -0.00042 0.00148 ) - 4 Si ( 0.00771 0.00042 -0.00148 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00652 0.01148 0.01752 ) - 7 Mg ( 0.00652 -0.01148 -0.01752 ) - 8 O ( -0.00195 0.00649 -0.01866 ) - 9 O ( 0.00195 -0.00649 0.01866 ) - 10 O ( 0.00566 -0.00339 0.00787 ) - 11 O ( -0.00566 0.00339 -0.00787 ) - 12 O ( -0.00034 0.01273 0.03814 ) - 13 O ( 0.00034 -0.01273 -0.03814 ) - 14 O ( -0.00843 -0.00665 0.00550 ) - 15 O ( 0.00843 0.00665 -0.00550 ) - 16 O ( -0.00585 -0.00107 0.03553 ) - 17 O ( 0.00585 0.00107 -0.03553 ) - 18 O ( -0.00364 0.00663 -0.00106 ) - 19 O ( 0.00364 -0.00663 0.00106 ) - 20 H ( -0.00462 0.00380 -0.00607 ) - 21 H ( 0.00462 -0.00380 0.00607 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.924694E-01 - |F|/nion = 0.440330E-02 - max|Fatom|= 0.402113E-01 ( 2.068eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00125 0.03785 -0.03015 ) - ( 0.05570 0.00274 -0.03322 ) - ( -0.03685 -0.02757 0.03553 ) - =================================================== - |S| = 0.99684E-01 - pressure = 0.132E-01 au - = 0.388E+01 Mbar - = 0.388E+03 GPa - = 0.383E+07 atm - - - dE/da = -0.00273 - dE/db = 0.00228 - dE/dc = 0.03892 - dE/dalpha = 0.33449 - dE/dbeta = 0.24861 - dE/dgamma = -0.37298 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223863E+00 - main loop : 0.559648E+01 - epilogue : 0.373812E-01 - total : 0.585773E+01 - cputime/step: 0.139912E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.349317E-01 0.873291E-02 - dot products : 0.333797E+00 0.834492E-01 - geodesic : 0.420766E-01 0.105191E-01 - ffm_dgemm : 0.136600E-01 0.341499E-02 - fmf_dgemm : 0.388789E-01 0.971973E-02 - m_diagonalize : 0.245214E-02 0.613034E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142131E-01 0.355327E-02 - local pseudopotentials : 0.465798E-02 0.116450E-02 - non-local pseudopotentials : 0.545554E+00 0.136389E+00 - hartree potentials : 0.605345E-03 0.151336E-03 - ion-ion interaction : 0.125497E+01 0.313742E+00 - structure factors : 0.322962E-01 0.807405E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.443492E-01 0.110873E-01 - queue fft : 0.180950E+00 0.452375E-01 - queue fft (serial) : 0.100379E+00 0.250947E-01 - queue fft (message passing): 0.655644E-01 0.163911E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:26 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 95 -208.82745602 -7.9D-04 0.37232 0.10751 0.00062 0.00415 7126.2 - ok - - Forcing step in negative mode 1 eval=-9.8D+00 grad= 3.2D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99970697126349 48.00000000000001 2.9302873650749461E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.153 0.530 > - a2=< -0.077 10.994 0.090 > - a3=< -1.299 0.137 9.714 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.014 0.572 -0.006 > - b3=< -0.051 -0.006 0.640 > - lattice: a= 6.668 b= 10.995 c= 9.802 - alpha= 88.682 beta= 93.077 gamma= 91.672 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63268419 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088253026E+03 -0.11049E-03 0.18400E-01 - 20 -0.2088254962E+03 -0.16151E-05 0.62365E-05 - 30 -0.2088254996E+03 -0.40565E-07 0.96324E-07 - 40 -0.2088254997E+03 -0.11778E-08 0.25109E-08 - 50 -0.2088254997E+03 -0.69817E-09 0.40864E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088254997E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2334721134E+02 ( 0.48640E+00/electron) - hartree energy : 0.4584436006E+02 ( 0.95509E+00/electron) - exc-corr energy : -0.5275799691E+02 ( -0.10991E+01/electron) - ion-ion energy : -0.2017930981E+03 ( -0.96092E+01/ion) - - kinetic (planewave) : 0.1490068340E+03 ( 0.31043E+01/electron) - V_local (planewave) : -0.1449932345E+03 ( -0.30207E+01/electron) - V_nl (planewave) : -0.4132364225E+01 ( -0.86091E-01/electron) - V_Coul (planewave) : 0.9168872011E+02 ( 0.19102E+01/electron) - V_xc. (planewave) : -0.6822274399E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8433144929E+00 - - orbital energies: - 0.6125220E+00 ( 16.668eV) - 0.6104615E+00 ( 16.612eV) - 0.6103723E+00 ( 16.609eV) - 0.5719707E+00 ( 15.564eV) - 0.5703723E+00 ( 15.521eV) - 0.5598322E+00 ( 15.234eV) - 0.5296164E+00 ( 14.412eV) - 0.5167758E+00 ( 14.062eV) - 0.4917753E+00 ( 13.382eV) - 0.4913693E+00 ( 13.371eV) - 0.4827841E+00 ( 13.137eV) - 0.4689482E+00 ( 12.761eV) - 0.4621553E+00 ( 12.576eV) - 0.4522319E+00 ( 12.306eV) - 0.4486539E+00 ( 12.209eV) - 0.4361518E+00 ( 11.868eV) - 0.4200199E+00 ( 11.429eV) - 0.4176306E+00 ( 11.364eV) - 0.3896479E+00 ( 10.603eV) - 0.3642673E+00 ( 9.912eV) - 0.3574321E+00 ( 9.726eV) - 0.3386129E+00 ( 9.214eV) - 0.3322639E+00 ( 9.041eV) - 0.3248453E+00 ( 8.840eV) - 0.3046478E+00 ( 8.290eV) - 0.2990555E+00 ( 8.138eV) - 0.2931040E+00 ( 7.976eV) - 0.2863062E+00 ( 7.791eV) - 0.2657832E+00 ( 7.232eV) - 0.2364489E+00 ( 6.434eV) - 0.2182118E+00 ( 5.938eV) - 0.2070632E+00 ( 5.635eV) - 0.1785446E+00 ( 4.858eV) - 0.1761720E+00 ( 4.794eV) - 0.1682055E+00 ( 4.577eV) - 0.1234371E+00 ( 3.359eV) - -0.6054351E-01 ( -1.647eV) - -0.7262267E-01 ( -1.976eV) - -0.1206618E+00 ( -3.283eV) - -0.1382822E+00 ( -3.763eV) - -0.1445577E+00 ( -3.934eV) - -0.1739312E+00 ( -4.733eV) - -0.1781293E+00 ( -4.847eV) - -0.2239588E+00 ( -6.094eV) - -0.2473669E+00 ( -6.731eV) - -0.2749357E+00 ( -7.481eV) - -0.3032224E+00 ( -8.251eV) - -0.4058748E+00 ( -11.045eV) - - Total PSPW energy : -0.2088254997E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312646E+01 - main loop : 0.144243E+02 - epilogue : 0.403531E-01 - total : 0.175911E+02 - cputime/step: 0.153450E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117146E+00 0.124624E-02 - dot products : 0.264627E+01 0.281518E-01 - geodesic : 0.269538E+01 0.286742E-01 - ffm_dgemm : 0.521625E+00 0.554921E-02 - fmf_dgemm : 0.205335E+01 0.218442E-01 - m_diagonalize : 0.491765E-01 0.523154E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337197E+00 0.358720E-02 - local pseudopotentials : 0.591993E-03 0.629780E-05 - non-local pseudopotentials : 0.335202E+01 0.356598E-01 - hartree potentials : 0.127401E-01 0.135533E-03 - ion-ion interaction : 0.150409E+01 0.160009E-01 - structure factors : 0.109781E+00 0.116788E-02 - phase factors : 0.548363E-04 0.583365E-06 - masking and packing : 0.488921E+00 0.520129E-02 - queue fft : 0.450351E+01 0.479097E-01 - queue fft (serial) : 0.243970E+01 0.259543E-01 - queue fft (message passing): 0.172487E+01 0.183497E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:49:44 2011 <<< - Line search: - step= 0.90 grad=-1.0D-02 hess= 1.3D-02 energy= -208.825500 mode=bracket - new step= 0.37 predicted energy= -208.829299 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:49:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991649997276 48.00000000000000 8.3500027244554076E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.147 0.514 > - a2=< -0.074 10.995 0.086 > - a3=< -1.302 0.109 9.718 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.005 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.805 - alpha= 88.867 beta= 93.222 gamma= 91.613 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63247756 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:49:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088265298E+03 -0.39863E-04 0.64219E-02 - 20 -0.2088266010E+03 -0.62055E-06 0.23714E-05 - 30 -0.2088266023E+03 -0.15053E-07 0.37618E-07 - 40 -0.2088266023E+03 -0.88809E-09 0.82368E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:49:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088266023E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2336913243E+02 ( 0.48686E+00/electron) - hartree energy : 0.4586650801E+02 ( 0.95555E+00/electron) - exc-corr energy : -0.5274705025E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2017908764E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1489628479E+03 ( 0.31034E+01/electron) - V_local (planewave) : -0.1449837740E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4134257585E+01 ( -0.86130E-01/electron) - V_Coul (planewave) : 0.9173301602E+02 ( 0.19111E+01/electron) - V_xc. (planewave) : -0.6820869993E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8431210683E+00 - - orbital energies: - 0.6135392E+00 ( 16.695eV) - 0.6106786E+00 ( 16.618eV) - 0.6100914E+00 ( 16.602eV) - 0.5731343E+00 ( 15.596eV) - 0.5707138E+00 ( 15.530eV) - 0.5611158E+00 ( 15.269eV) - 0.5302147E+00 ( 14.428eV) - 0.5180077E+00 ( 14.096eV) - 0.4925254E+00 ( 13.402eV) - 0.4908696E+00 ( 13.357eV) - 0.4822186E+00 ( 13.122eV) - 0.4688900E+00 ( 12.759eV) - 0.4627139E+00 ( 12.591eV) - 0.4519316E+00 ( 12.298eV) - 0.4484547E+00 ( 12.203eV) - 0.4345259E+00 ( 11.824eV) - 0.4205419E+00 ( 11.444eV) - 0.4185667E+00 ( 11.390eV) - 0.3895538E+00 ( 10.600eV) - 0.3650768E+00 ( 9.934eV) - 0.3584406E+00 ( 9.754eV) - 0.3386833E+00 ( 9.216eV) - 0.3306507E+00 ( 8.998eV) - 0.3247477E+00 ( 8.837eV) - 0.3054921E+00 ( 8.313eV) - 0.2972526E+00 ( 8.089eV) - 0.2940809E+00 ( 8.002eV) - 0.2876063E+00 ( 7.826eV) - 0.2665792E+00 ( 7.254eV) - 0.2366137E+00 ( 6.439eV) - 0.2184278E+00 ( 5.944eV) - 0.2066594E+00 ( 5.624eV) - 0.1774820E+00 ( 4.830eV) - 0.1773037E+00 ( 4.825eV) - 0.1679791E+00 ( 4.571eV) - 0.1229193E+00 ( 3.345eV) - -0.5947770E-01 ( -1.618eV) - -0.7141231E-01 ( -1.943eV) - -0.1201827E+00 ( -3.270eV) - -0.1385285E+00 ( -3.770eV) - -0.1443246E+00 ( -3.927eV) - -0.1729153E+00 ( -4.705eV) - -0.1775669E+00 ( -4.832eV) - -0.2244814E+00 ( -6.108eV) - -0.2471150E+00 ( -6.724eV) - -0.2740614E+00 ( -7.458eV) - -0.3037654E+00 ( -8.266eV) - -0.4058853E+00 ( -11.045eV) - - Total PSPW energy : -0.2088266023E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317269E+01 - main loop : 0.126791E+02 - epilogue : 0.376270E-01 - total : 0.158894E+02 - cputime/step: 0.150942E+00 ( 84 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.102987E+00 0.122604E-02 - dot products : 0.237755E+01 0.283041E-01 - geodesic : 0.238510E+01 0.283941E-01 - ffm_dgemm : 0.471543E+00 0.561361E-02 - fmf_dgemm : 0.188094E+01 0.223921E-01 - m_diagonalize : 0.448945E-01 0.534458E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300034E+00 0.357183E-02 - local pseudopotentials : 0.735998E-03 0.876188E-05 - non-local pseudopotentials : 0.301390E+01 0.358798E-01 - hartree potentials : 0.119441E-01 0.142191E-03 - ion-ion interaction : 0.119364E+01 0.142100E-01 - structure factors : 0.945978E-01 0.112616E-02 - phase factors : 0.560284E-04 0.667004E-06 - masking and packing : 0.409137E+00 0.487068E-02 - queue fft : 0.391508E+01 0.466080E-01 - queue fft (serial) : 0.213850E+01 0.254583E-01 - queue fft (message passing): 0.146607E+01 0.174532E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990799006722 48.00000000000000 9.2009932778580605E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.506 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.094 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.963 beta= 93.297 gamma= 91.582 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63237343 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088257794E+03 -0.10901E-04 0.17475E-02 - 20 -0.2088257979E+03 -0.14293E-06 0.56310E-06 - 30 -0.2088257982E+03 -0.36254E-08 0.81768E-08 - 40 -0.2088257982E+03 -0.82738E-09 0.10442E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088257982E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338057953E+02 ( 0.48710E+00/electron) - hartree energy : 0.4587856295E+02 ( 0.95580E+00/electron) - exc-corr energy : -0.5274125826E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017878089E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489368530E+03 ( 0.31029E+01/electron) - V_local (planewave) : -0.1449805165E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4131630560E+01 ( -0.86076E-01/electron) - V_Coul (planewave) : 0.9175712590E+02 ( 0.19116E+01/electron) - V_xc. (planewave) : -0.6820125233E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430168285E+00 - - orbital energies: - 0.6148032E+00 ( 16.730eV) - 0.6106137E+00 ( 16.616eV) - 0.6094202E+00 ( 16.583eV) - 0.5741585E+00 ( 15.624eV) - 0.5712361E+00 ( 15.544eV) - 0.5614590E+00 ( 15.278eV) - 0.5307698E+00 ( 14.443eV) - 0.5185000E+00 ( 14.109eV) - 0.4929230E+00 ( 13.413eV) - 0.4904553E+00 ( 13.346eV) - 0.4819301E+00 ( 13.114eV) - 0.4691185E+00 ( 12.765eV) - 0.4631758E+00 ( 12.604eV) - 0.4516855E+00 ( 12.291eV) - 0.4483262E+00 ( 12.200eV) - 0.4335120E+00 ( 11.797eV) - 0.4207074E+00 ( 11.448eV) - 0.4191372E+00 ( 11.405eV) - 0.3895309E+00 ( 10.600eV) - 0.3653016E+00 ( 9.940eV) - 0.3591227E+00 ( 9.772eV) - 0.3383929E+00 ( 9.208eV) - 0.3296772E+00 ( 8.971eV) - 0.3247396E+00 ( 8.837eV) - 0.3058544E+00 ( 8.323eV) - 0.2963850E+00 ( 8.065eV) - 0.2946199E+00 ( 8.017eV) - 0.2884835E+00 ( 7.850eV) - 0.2670437E+00 ( 7.267eV) - 0.2367721E+00 ( 6.443eV) - 0.2184918E+00 ( 5.946eV) - 0.2063474E+00 ( 5.615eV) - 0.1775755E+00 ( 4.832eV) - 0.1768668E+00 ( 4.813eV) - 0.1680254E+00 ( 4.572eV) - 0.1227214E+00 ( 3.339eV) - -0.5890003E-01 ( -1.603eV) - -0.7074462E-01 ( -1.925eV) - -0.1199324E+00 ( -3.264eV) - -0.1387185E+00 ( -3.775eV) - -0.1441915E+00 ( -3.924eV) - -0.1723981E+00 ( -4.691eV) - -0.1772606E+00 ( -4.824eV) - -0.2248509E+00 ( -6.119eV) - -0.2470095E+00 ( -6.722eV) - -0.2736150E+00 ( -7.446eV) - -0.3040813E+00 ( -8.275eV) - -0.4058911E+00 ( -11.045eV) - - Total PSPW energy : -0.2088257982E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317285E+01 - main loop : 0.118261E+02 - epilogue : 0.405450E-01 - total : 0.150395E+02 - cputime/step: 0.151617E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.951316E-01 0.121964E-02 - dot products : 0.221127E+01 0.283496E-01 - geodesic : 0.212825E+01 0.272853E-01 - ffm_dgemm : 0.417384E+00 0.535107E-02 - fmf_dgemm : 0.168019E+01 0.215410E-01 - m_diagonalize : 0.399969E-01 0.512780E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.278077E+00 0.356509E-02 - local pseudopotentials : 0.704050E-03 0.902628E-05 - non-local pseudopotentials : 0.285879E+01 0.366512E-01 - hartree potentials : 0.110447E-01 0.141599E-03 - ion-ion interaction : 0.119915E+01 0.153737E-01 - structure factors : 0.919416E-01 0.117874E-02 - phase factors : 0.588894E-04 0.754992E-06 - masking and packing : 0.374919E+00 0.480665E-02 - queue fft : 0.362744E+01 0.465056E-01 - queue fft (serial) : 0.199533E+01 0.255812E-01 - queue fft (message passing): 0.134579E+01 0.172538E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.142 0.500 > - a2=< -0.072 10.995 0.083 > - a3=< -1.304 0.085 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.027 beta= 93.348 gamma= 91.561 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63230545 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088265009E+03 -0.49301E-05 0.78388E-03 - 20 -0.2088265097E+03 -0.77810E-07 0.29637E-06 - 30 -0.2088265098E+03 -0.19518E-08 0.50020E-08 - 40 -0.2088265099E+03 -0.92936E-09 0.22580E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088265099E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338784808E+02 ( 0.48725E+00/electron) - hartree energy : 0.4588832616E+02 ( 0.95601E+00/electron) - exc-corr energy : -0.5273773861E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017850336E+03 ( -0.96088E+01/ion) - - kinetic (planewave) : 0.1489250359E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1449838354E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4133264347E+01 ( -0.86110E-01/electron) - V_Coul (planewave) : 0.9177665233E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6819674044E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429555653E+00 - - orbital energies: - 0.6152722E+00 ( 16.743eV) - 0.6107171E+00 ( 16.619eV) - 0.6091957E+00 ( 16.577eV) - 0.5745709E+00 ( 15.635eV) - 0.5713573E+00 ( 15.548eV) - 0.5617835E+00 ( 15.287eV) - 0.5310385E+00 ( 14.450eV) - 0.5188728E+00 ( 14.119eV) - 0.4932436E+00 ( 13.422eV) - 0.4904315E+00 ( 13.345eV) - 0.4815593E+00 ( 13.104eV) - 0.4691145E+00 ( 12.765eV) - 0.4633630E+00 ( 12.609eV) - 0.4516374E+00 ( 12.290eV) - 0.4482374E+00 ( 12.197eV) - 0.4328979E+00 ( 11.780eV) - 0.4208690E+00 ( 11.453eV) - 0.4194599E+00 ( 11.414eV) - 0.3894915E+00 ( 10.599eV) - 0.3655462E+00 ( 9.947eV) - 0.3594414E+00 ( 9.781eV) - 0.3384539E+00 ( 9.210eV) - 0.3291321E+00 ( 8.956eV) - 0.3247044E+00 ( 8.836eV) - 0.3061455E+00 ( 8.331eV) - 0.2957272E+00 ( 8.047eV) - 0.2948420E+00 ( 8.023eV) - 0.2889486E+00 ( 7.863eV) - 0.2673430E+00 ( 7.275eV) - 0.2368802E+00 ( 6.446eV) - 0.2185686E+00 ( 5.948eV) - 0.2062514E+00 ( 5.612eV) - 0.1779280E+00 ( 4.842eV) - 0.1765400E+00 ( 4.804eV) - 0.1679106E+00 ( 4.569eV) - 0.1225144E+00 ( 3.334eV) - -0.5854400E-01 ( -1.593eV) - -0.7032236E-01 ( -1.914eV) - -0.1197037E+00 ( -3.257eV) - -0.1388247E+00 ( -3.778eV) - -0.1440750E+00 ( -3.921eV) - -0.1720622E+00 ( -4.682eV) - -0.1770676E+00 ( -4.818eV) - -0.2250653E+00 ( -6.124eV) - -0.2469131E+00 ( -6.719eV) - -0.2732967E+00 ( -7.437eV) - -0.3042935E+00 ( -8.280eV) - -0.4058982E+00 ( -11.045eV) - - Total PSPW energy : -0.2088265099E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316280E+01 - main loop : 0.111357E+02 - epilogue : 0.376990E-01 - total : 0.143362E+02 - cputime/step: 0.152543E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.900338E-01 0.123334E-02 - dot products : 0.212828E+01 0.291545E-01 - geodesic : 0.204400E+01 0.280000E-01 - ffm_dgemm : 0.394071E+00 0.539823E-02 - fmf_dgemm : 0.152991E+01 0.209577E-01 - m_diagonalize : 0.377069E-01 0.516532E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.260278E+00 0.356546E-02 - local pseudopotentials : 0.840902E-03 0.115192E-04 - non-local pseudopotentials : 0.263903E+01 0.361510E-01 - hartree potentials : 0.105114E-01 0.143992E-03 - ion-ion interaction : 0.119491E+01 0.163687E-01 - structure factors : 0.880628E-01 0.120634E-02 - phase factors : 0.531673E-04 0.728320E-06 - masking and packing : 0.351754E+00 0.481854E-02 - queue fft : 0.336029E+01 0.460314E-01 - queue fft (serial) : 0.185099E+01 0.253561E-01 - queue fft (message passing): 0.124217E+01 0.170161E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995755057778 48.00000000000000 4.2449422217316624E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.506 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.094 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.963 beta= 93.297 gamma= 91.582 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63237343 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088258172E+03 -0.40140E-05 0.73580E-03 - 20 -0.2088258243E+03 -0.59777E-07 0.23271E-06 - 30 -0.2088258244E+03 -0.14885E-08 0.35737E-08 - 40 -0.2088258244E+03 -0.96242E-09 0.50947E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088258244E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338094805E+02 ( 0.48710E+00/electron) - hartree energy : 0.4588351577E+02 ( 0.95591E+00/electron) - exc-corr energy : -0.5274128813E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017832791E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1489371640E+03 ( 0.31029E+01/electron) - V_local (planewave) : -0.1449897676E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4132169256E+01 ( -0.86087E-01/electron) - V_Coul (planewave) : 0.9176703155E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6820131057E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430146820E+00 - - orbital energies: - 0.6147849E+00 ( 16.729eV) - 0.6106099E+00 ( 16.616eV) - 0.6093731E+00 ( 16.582eV) - 0.5741188E+00 ( 15.623eV) - 0.5712569E+00 ( 15.545eV) - 0.5615074E+00 ( 15.280eV) - 0.5308006E+00 ( 14.444eV) - 0.5185800E+00 ( 14.111eV) - 0.4929338E+00 ( 13.414eV) - 0.4904380E+00 ( 13.346eV) - 0.4819629E+00 ( 13.115eV) - 0.4691184E+00 ( 12.765eV) - 0.4631583E+00 ( 12.603eV) - 0.4516472E+00 ( 12.290eV) - 0.4483165E+00 ( 12.199eV) - 0.4335225E+00 ( 11.797eV) - 0.4207003E+00 ( 11.448eV) - 0.4191584E+00 ( 11.406eV) - 0.3895186E+00 ( 10.599eV) - 0.3653143E+00 ( 9.941eV) - 0.3591265E+00 ( 9.772eV) - 0.3383702E+00 ( 9.208eV) - 0.3297132E+00 ( 8.972eV) - 0.3247413E+00 ( 8.837eV) - 0.3059060E+00 ( 8.324eV) - 0.2963916E+00 ( 8.065eV) - 0.2946383E+00 ( 8.018eV) - 0.2884987E+00 ( 7.851eV) - 0.2670269E+00 ( 7.266eV) - 0.2367509E+00 ( 6.442eV) - 0.2184652E+00 ( 5.945eV) - 0.2063533E+00 ( 5.615eV) - 0.1776086E+00 ( 4.833eV) - 0.1768280E+00 ( 4.812eV) - 0.1680517E+00 ( 4.573eV) - 0.1226973E+00 ( 3.339eV) - -0.5893634E-01 ( -1.604eV) - -0.7067987E-01 ( -1.923eV) - -0.1199466E+00 ( -3.264eV) - -0.1386969E+00 ( -3.774eV) - -0.1441695E+00 ( -3.923eV) - -0.1724042E+00 ( -4.691eV) - -0.1772278E+00 ( -4.823eV) - -0.2249035E+00 ( -6.120eV) - -0.2470426E+00 ( -6.722eV) - -0.2735659E+00 ( -7.444eV) - -0.3040543E+00 ( -8.274eV) - -0.4058872E+00 ( -11.045eV) - - Total PSPW energy : -0.2088258244E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316978E+01 - main loop : 0.110275E+02 - epilogue : 0.363040E-01 - total : 0.142336E+02 - cputime/step: 0.153160E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.915172E-01 0.127107E-02 - dot products : 0.200779E+01 0.278860E-01 - geodesic : 0.198414E+01 0.275575E-01 - ffm_dgemm : 0.401697E+00 0.557913E-02 - fmf_dgemm : 0.157382E+01 0.218586E-01 - m_diagonalize : 0.372169E-01 0.516901E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258711E+00 0.359320E-02 - local pseudopotentials : 0.716925E-03 0.995729E-05 - non-local pseudopotentials : 0.256821E+01 0.356696E-01 - hartree potentials : 0.960684E-02 0.133428E-03 - ion-ion interaction : 0.119803E+01 0.166392E-01 - structure factors : 0.863879E-01 0.119983E-02 - phase factors : 0.560284E-04 0.778172E-06 - masking and packing : 0.383081E+00 0.532057E-02 - queue fft : 0.344951E+01 0.479099E-01 - queue fft (serial) : 0.185423E+01 0.257532E-01 - queue fft (message passing): 0.132579E+01 0.184137E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.506 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.094 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.963 beta= 93.297 gamma= 91.582 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63237343 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088258675E+03 -0.12743E-06 0.29116E-04 - 20 -0.2088258677E+03 -0.28009E-08 0.98197E-08 - 30 -0.2088258677E+03 -0.85259E-09 0.73257E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:50:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088258677E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338162209E+02 ( 0.48712E+00/electron) - hartree energy : 0.4589337872E+02 ( 0.95611E+00/electron) - exc-corr energy : -0.5274134033E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017741863E+03 ( -0.96083E+01/ion) - - kinetic (planewave) : 0.1489377305E+03 ( 0.31029E+01/electron) - V_local (planewave) : -0.1450082610E+03 ( -0.30210E+01/electron) - V_nl (planewave) : -0.4133189323E+01 ( -0.86108E-01/electron) - V_Coul (planewave) : 0.9178675744E+02 ( 0.19122E+01/electron) - V_xc. (planewave) : -0.6820141556E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430107535E+00 - - orbital energies: - 0.6147486E+00 ( 16.728eV) - 0.6106029E+00 ( 16.615eV) - 0.6092795E+00 ( 16.579eV) - 0.5740413E+00 ( 15.621eV) - 0.5712977E+00 ( 15.546eV) - 0.5616030E+00 ( 15.282eV) - 0.5308627E+00 ( 14.446eV) - 0.5187396E+00 ( 14.116eV) - 0.4929563E+00 ( 13.414eV) - 0.4904044E+00 ( 13.345eV) - 0.4820272E+00 ( 13.117eV) - 0.4691171E+00 ( 12.765eV) - 0.4631228E+00 ( 12.602eV) - 0.4515702E+00 ( 12.288eV) - 0.4482959E+00 ( 12.199eV) - 0.4335426E+00 ( 11.797eV) - 0.4206861E+00 ( 11.448eV) - 0.4191996E+00 ( 11.407eV) - 0.3894926E+00 ( 10.599eV) - 0.3653399E+00 ( 9.941eV) - 0.3591347E+00 ( 9.773eV) - 0.3383240E+00 ( 9.206eV) - 0.3297844E+00 ( 8.974eV) - 0.3247432E+00 ( 8.837eV) - 0.3060102E+00 ( 8.327eV) - 0.2964044E+00 ( 8.066eV) - 0.2946710E+00 ( 8.018eV) - 0.2885282E+00 ( 7.851eV) - 0.2669931E+00 ( 7.265eV) - 0.2367072E+00 ( 6.441eV) - 0.2184115E+00 ( 5.943eV) - 0.2063640E+00 ( 5.615eV) - 0.1776730E+00 ( 4.835eV) - 0.1767498E+00 ( 4.810eV) - 0.1681022E+00 ( 4.574eV) - 0.1226477E+00 ( 3.337eV) - -0.5900664E-01 ( -1.606eV) - -0.7055053E-01 ( -1.920eV) - -0.1199765E+00 ( -3.265eV) - -0.1386549E+00 ( -3.773eV) - -0.1441267E+00 ( -3.922eV) - -0.1724165E+00 ( -4.692eV) - -0.1771636E+00 ( -4.821eV) - -0.2250090E+00 ( -6.123eV) - -0.2471098E+00 ( -6.724eV) - -0.2734696E+00 ( -7.442eV) - -0.3040030E+00 ( -8.272eV) - -0.4058810E+00 ( -11.045eV) - - Total PSPW energy : -0.2088258677E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222747E+00 - main loop : 0.840407E+01 - epilogue : 0.406029E-01 - total : 0.866742E+01 - cputime/step: 0.152801E+00 ( 55 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.696461E-01 0.126629E-02 - dot products : 0.154185E+01 0.280337E-01 - geodesic : 0.151567E+01 0.275576E-01 - ffm_dgemm : 0.289198E+00 0.525815E-02 - fmf_dgemm : 0.116085E+01 0.211064E-01 - m_diagonalize : 0.273058E-01 0.496470E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.197004E+00 0.358189E-02 - local pseudopotentials : 0.684977E-03 0.124541E-04 - non-local pseudopotentials : 0.196968E+01 0.358124E-01 - hartree potentials : 0.753045E-02 0.136917E-03 - ion-ion interaction : 0.903935E+00 0.164352E-01 - structure factors : 0.663230E-01 0.120587E-02 - phase factors : 0.610352E-04 0.110973E-05 - masking and packing : 0.284521E+00 0.517311E-02 - queue fft : 0.259928E+01 0.472596E-01 - queue fft (serial) : 0.140837E+01 0.256067E-01 - queue fft (message passing): 0.986321E+00 0.179331E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:50:52 2011 <<< -warning: line search wanted E= -208.829299 found E= -208.826602 Giving up search, set alpha= 0.05 - - -------- - Step 96 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17677626 5.05294431 3.33753631 - 2 Si 14.0000 4.09235493 5.89105396 6.97023705 - 3 Si 14.0000 1.19642122 9.76448975 4.33366800 - 4 Si 14.0000 4.07270996 1.17950853 5.97410536 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82471863 7.75633793 8.86294565 - 7 Mg 12.0000 4.44441255 3.18766035 1.44482771 - 8 O 8.0000 0.66541994 8.25261710 1.84575661 - 9 O 8.0000 4.60371124 2.69138117 8.46201676 - 10 O 8.0000 3.53434216 6.88726521 4.00642174 - 11 O 8.0000 1.73478902 4.05673306 6.30135163 - 12 O 8.0000 1.57396444 4.46703490 0.47321740 - 13 O 8.0000 3.69516674 6.47696337 9.83455597 - 14 O 8.0000 1.84838389 1.39976880 2.60449302 - 15 O 8.0000 3.42074729 9.54422947 7.70328034 - 16 O 8.0000 4.80161649 10.49876100 3.61910994 - 17 O 8.0000 0.46751469 0.44523728 6.68866343 - 18 O 8.0000 0.04607286 7.34358223 5.80765261 - 19 O 8.0000 5.22305832 3.60041605 4.50012076 - 20 H 1.0000 5.00417738 7.37986032 2.66804020 - 21 H 1.0000 0.26495380 3.56413795 7.63973317 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.143 0.504 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.092 9.720 > - a= 6.666 b= 10.996 c= 9.807 - alpha= 88.979 beta= 93.310 gamma= 91.576 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:50:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.143 0.504 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.092 9.720 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.979 beta= 93.310 gamma= 91.576 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63235633 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:50:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088279098E+03 -0.42900E-06 0.75701E-04 - 20 -0.2088279106E+03 -0.53846E-08 0.19724E-07 - 30 -0.2088279106E+03 -0.99307E-09 0.14455E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088279106E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2338230543E+02 ( 0.48713E+00/electron) - hartree energy : 0.4588292216E+02 ( 0.95589E+00/electron) - exc-corr energy : -0.5274076199E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017871699E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489395539E+03 ( 0.31029E+01/electron) - V_local (planewave) : -0.1449868338E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4135620973E+01 ( -0.86159E-01/electron) - V_Coul (planewave) : 0.9176584431E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6820063803E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8430080874E+00 - - orbital energies: - 0.6149546E+00 ( 16.734eV) - 0.6106469E+00 ( 16.617eV) - 0.6093381E+00 ( 16.581eV) - 0.5742429E+00 ( 15.626eV) - 0.5712971E+00 ( 15.546eV) - 0.5614959E+00 ( 15.279eV) - 0.5308335E+00 ( 14.445eV) - 0.5185365E+00 ( 14.110eV) - 0.4930126E+00 ( 13.416eV) - 0.4904759E+00 ( 13.347eV) - 0.4817650E+00 ( 13.110eV) - 0.4691153E+00 ( 12.765eV) - 0.4632240E+00 ( 12.605eV) - 0.4517312E+00 ( 12.292eV) - 0.4482510E+00 ( 12.198eV) - 0.4332857E+00 ( 11.790eV) - 0.4207353E+00 ( 11.449eV) - 0.4192577E+00 ( 11.409eV) - 0.3895189E+00 ( 10.599eV) - 0.3653407E+00 ( 9.942eV) - 0.3591994E+00 ( 9.774eV) - 0.3384091E+00 ( 9.209eV) - 0.3295377E+00 ( 8.967eV) - 0.3247426E+00 ( 8.837eV) - 0.3059170E+00 ( 8.324eV) - 0.2961713E+00 ( 8.059eV) - 0.2946094E+00 ( 8.017eV) - 0.2886144E+00 ( 7.854eV) - 0.2671314E+00 ( 7.269eV) - 0.2368013E+00 ( 6.444eV) - 0.2185061E+00 ( 5.946eV) - 0.2063442E+00 ( 5.615eV) - 0.1776480E+00 ( 4.834eV) - 0.1767989E+00 ( 4.811eV) - 0.1680006E+00 ( 4.572eV) - 0.1226418E+00 ( 3.337eV) - -0.5879587E-01 ( -1.600eV) - -0.7061527E-01 ( -1.922eV) - -0.1198492E+00 ( -3.261eV) - -0.1387191E+00 ( -3.775eV) - -0.1441438E+00 ( -3.922eV) - -0.1723012E+00 ( -4.689eV) - -0.1771927E+00 ( -4.822eV) - -0.2248885E+00 ( -6.120eV) - -0.2469699E+00 ( -6.720eV) - -0.2735110E+00 ( -7.443eV) - -0.3041129E+00 ( -8.275eV) - -0.4058801E+00 ( -11.045eV) - - Total PSPW energy : -0.2088279106E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00097 -0.00572 -0.00202 ) - 2 Si ( 0.00097 0.00572 0.00202 ) - 3 Si ( -0.00743 -0.00049 0.00152 ) - 4 Si ( 0.00743 0.00049 -0.00152 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00635 0.01126 0.01694 ) - 7 Mg ( 0.00635 -0.01126 -0.01694 ) - 8 O ( -0.00189 0.00634 -0.01832 ) - 9 O ( 0.00189 -0.00634 0.01832 ) - 10 O ( 0.00572 -0.00340 0.00783 ) - 11 O ( -0.00572 0.00340 -0.00783 ) - 12 O ( -0.00058 0.01243 0.03755 ) - 13 O ( 0.00058 -0.01243 -0.03755 ) - 14 O ( -0.00841 -0.00645 0.00578 ) - 15 O ( 0.00841 0.00645 -0.00578 ) - 16 O ( -0.00614 -0.00044 0.03541 ) - 17 O ( 0.00614 0.00044 -0.03541 ) - 18 O ( -0.00336 0.00652 -0.00014 ) - 19 O ( 0.00336 -0.00652 0.00014 ) - 20 H ( -0.00443 0.00366 -0.00603 ) - 21 H ( 0.00443 -0.00366 0.00603 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.912142E-01 - |F|/nion = 0.434353E-02 - max|Fatom|= 0.395556E-01 ( 2.034eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00121 0.03766 -0.02951 ) - ( 0.05550 0.00266 -0.03269 ) - ( -0.03596 -0.02710 0.03532 ) - =================================================== - |S| = 0.98596E-01 - pressure = 0.131E-01 au - = 0.384E+01 Mbar - = 0.384E+03 GPa - = 0.379E+07 atm - - - dE/da = -0.00271 - dE/db = 0.00220 - dE/dc = 0.03862 - dE/dalpha = 0.32925 - dE/dbeta = 0.24269 - dE/dgamma = -0.37165 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310823E+01 - main loop : 0.130474E+02 - epilogue : 0.406091E-01 - total : 0.161962E+02 - cputime/step: 0.241618E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.951889E-01 0.176276E-02 - dot products : 0.178532E+01 0.330615E-01 - geodesic : 0.149107E+01 0.276124E-01 - ffm_dgemm : 0.297607E+00 0.551124E-02 - fmf_dgemm : 0.114584E+01 0.212193E-01 - m_diagonalize : 0.287814E-01 0.532989E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.192702E+00 0.356855E-02 - local pseudopotentials : 0.486755E-02 0.901399E-04 - non-local pseudopotentials : 0.232210E+01 0.430019E-01 - hartree potentials : 0.769877E-02 0.142570E-03 - ion-ion interaction : 0.186196E+01 0.344808E-01 - structure factors : 0.846717E-01 0.156800E-02 - phase factors : 0.588894E-04 0.109054E-05 - masking and packing : 0.281160E+00 0.520667E-02 - queue fft : 0.248663E+01 0.460487E-01 - queue fft (serial) : 0.136863E+01 0.253451E-01 - queue fft (message passing): 0.919045E+00 0.170194E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:08 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 96 -208.82791058 -4.5D-04 0.36685 0.10609 0.00036 0.00243 7228.2 - ok - - Forcing step in negative mode 1 eval=-1.0D+01 grad= 3.2D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99953382310965 48.00000000000001 4.6617689034889054E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.159 0.544 > - a2=< -0.079 10.994 0.093 > - a3=< -1.296 0.168 9.711 > - reciprocal: b1=< 0.935 0.006 0.125 > - b2=< 0.014 0.572 -0.008 > - b3=< -0.052 -0.006 0.640 > - lattice: a= 6.670 b= 10.995 c= 9.799 - alpha= 88.482 beta= 92.950 gamma= 91.733 - omega= 717.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1639 waves 1639 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1639 waves 1639 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63288843 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088201849E+03 -0.15249E-03 0.23628E-01 - 20 -0.2088204514E+03 -0.21228E-05 0.83059E-05 - 30 -0.2088204560E+03 -0.51179E-07 0.12549E-06 - 40 -0.2088204561E+03 -0.14916E-08 0.32382E-08 - 50 -0.2088204561E+03 -0.75183E-09 0.16915E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088204561E+03 ( -0.99438E+01/ion) - total orbital energy: 0.2334018257E+02 ( 0.48625E+00/electron) - hartree energy : 0.4579431837E+02 ( 0.95405E+00/electron) - exc-corr energy : -0.5276207949E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2018319873E+03 ( -0.96110E+01/ion) - - kinetic (planewave) : 0.1490138909E+03 ( 0.31045E+01/electron) - V_local (planewave) : -0.1449099058E+03 ( -0.30190E+01/electron) - V_nl (planewave) : -0.4124692755E+01 ( -0.85931E-01/electron) - V_Coul (planewave) : 0.9158863673E+02 ( 0.19081E+01/electron) - V_xc. (planewave) : -0.6822774654E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8433690818E+00 - - orbital energies: - 0.6120102E+00 ( 16.654eV) - 0.6106542E+00 ( 16.617eV) - 0.6103919E+00 ( 16.610eV) - 0.5721104E+00 ( 15.568eV) - 0.5699739E+00 ( 15.510eV) - 0.5594629E+00 ( 15.224eV) - 0.5292817E+00 ( 14.403eV) - 0.5164091E+00 ( 14.052eV) - 0.4920170E+00 ( 13.389eV) - 0.4917341E+00 ( 13.381eV) - 0.4827184E+00 ( 13.136eV) - 0.4689626E+00 ( 12.761eV) - 0.4615032E+00 ( 12.558eV) - 0.4525981E+00 ( 12.316eV) - 0.4486940E+00 ( 12.210eV) - 0.4372328E+00 ( 11.898eV) - 0.4199890E+00 ( 11.429eV) - 0.4171360E+00 ( 11.351eV) - 0.3898417E+00 ( 10.608eV) - 0.3643600E+00 ( 9.915eV) - 0.3569710E+00 ( 9.714eV) - 0.3385579E+00 ( 9.213eV) - 0.3329201E+00 ( 9.059eV) - 0.3242181E+00 ( 8.822eV) - 0.3042311E+00 ( 8.279eV) - 0.2998664E+00 ( 8.160eV) - 0.2930397E+00 ( 7.974eV) - 0.2856889E+00 ( 7.774eV) - 0.2654160E+00 ( 7.222eV) - 0.2358973E+00 ( 6.419eV) - 0.2178916E+00 ( 5.929eV) - 0.2073797E+00 ( 5.643eV) - 0.1789215E+00 ( 4.869eV) - 0.1759336E+00 ( 4.787eV) - 0.1682115E+00 ( 4.577eV) - 0.1237018E+00 ( 3.366eV) - -0.6066513E-01 ( -1.651eV) - -0.7273127E-01 ( -1.979eV) - -0.1207722E+00 ( -3.286eV) - -0.1380674E+00 ( -3.757eV) - -0.1447379E+00 ( -3.939eV) - -0.1745256E+00 ( -4.749eV) - -0.1786423E+00 ( -4.861eV) - -0.2236743E+00 ( -6.087eV) - -0.2479094E+00 ( -6.746eV) - -0.2752749E+00 ( -7.491eV) - -0.3028808E+00 ( -8.242eV) - -0.4059550E+00 ( -11.047eV) - - Total PSPW energy : -0.2088204561E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318439E+01 - main loop : 0.145745E+02 - epilogue : 0.404739E-01 - total : 0.177994E+02 - cputime/step: 0.153416E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.118690E+00 0.124937E-02 - dot products : 0.273391E+01 0.287780E-01 - geodesic : 0.270978E+01 0.285240E-01 - ffm_dgemm : 0.528477E+00 0.556292E-02 - fmf_dgemm : 0.206580E+01 0.217453E-01 - m_diagonalize : 0.501311E-01 0.527696E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339768E+00 0.357651E-02 - local pseudopotentials : 0.684023E-03 0.720024E-05 - non-local pseudopotentials : 0.347242E+01 0.365517E-01 - hartree potentials : 0.130372E-01 0.137234E-03 - ion-ion interaction : 0.149947E+01 0.157839E-01 - structure factors : 0.113342E+00 0.119307E-02 - phase factors : 0.522137E-04 0.549618E-06 - masking and packing : 0.476212E+00 0.501276E-02 - queue fft : 0.445218E+01 0.468650E-01 - queue fft (serial) : 0.242525E+01 0.255289E-01 - queue fft (message passing): 0.168990E+01 0.177884E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:26 2011 <<< - Line search: - step= 0.90 grad=-1.3D-02 hess= 2.3D-02 energy= -208.820456 mode=bracket - new step= 0.27 predicted energy= -208.829666 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983265041163 48.00000000000000 1.6734958837361091E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.148 0.516 > - a2=< -0.075 10.995 0.087 > - a3=< -1.301 0.115 9.717 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.005 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.667 b= 10.995 c= 9.804 - alpha= 88.828 beta= 93.200 gamma= 91.624 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63251118 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088268933E+03 -0.76415E-04 0.11510E-01 - 20 -0.2088270287E+03 -0.11320E-05 0.43289E-05 - 30 -0.2088270311E+03 -0.26609E-07 0.67922E-07 - 40 -0.2088270311E+03 -0.82422E-09 0.16849E-08 - 50 -0.2088270311E+03 -0.58270E-09 0.30041E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088270311E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2336935671E+02 ( 0.48686E+00/electron) - hartree energy : 0.4585540938E+02 ( 0.95532E+00/electron) - exc-corr energy : -0.5274722474E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2018026248E+03 ( -0.96096E+01/ion) - - kinetic (planewave) : 0.1489636642E+03 ( 0.31034E+01/electron) - V_local (planewave) : -0.1449615694E+03 ( -0.30200E+01/electron) - V_nl (planewave) : -0.4134685725E+01 ( -0.86139E-01/electron) - V_Coul (planewave) : 0.9171081876E+02 ( 0.19106E+01/electron) - V_xc. (planewave) : -0.6820887110E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8431204224E+00 - - orbital energies: - 0.6135382E+00 ( 16.695eV) - 0.6107368E+00 ( 16.619eV) - 0.6101356E+00 ( 16.603eV) - 0.5733447E+00 ( 15.602eV) - 0.5707464E+00 ( 15.531eV) - 0.5611452E+00 ( 15.270eV) - 0.5301573E+00 ( 14.426eV) - 0.5180622E+00 ( 14.097eV) - 0.4926010E+00 ( 13.404eV) - 0.4909334E+00 ( 13.359eV) - 0.4821252E+00 ( 13.119eV) - 0.4689051E+00 ( 12.760eV) - 0.4625786E+00 ( 12.588eV) - 0.4519401E+00 ( 12.298eV) - 0.4484218E+00 ( 12.202eV) - 0.4345786E+00 ( 11.826eV) - 0.4205326E+00 ( 11.443eV) - 0.4185488E+00 ( 11.389eV) - 0.3895711E+00 ( 10.601eV) - 0.3650575E+00 ( 9.934eV) - 0.3584126E+00 ( 9.753eV) - 0.3386711E+00 ( 9.216eV) - 0.3306389E+00 ( 8.997eV) - 0.3245737E+00 ( 8.832eV) - 0.3054934E+00 ( 8.313eV) - 0.2972456E+00 ( 8.089eV) - 0.2941070E+00 ( 8.003eV) - 0.2875733E+00 ( 7.825eV) - 0.2665536E+00 ( 7.253eV) - 0.2365149E+00 ( 6.436eV) - 0.2183709E+00 ( 5.942eV) - 0.2066948E+00 ( 5.624eV) - 0.1774806E+00 ( 4.830eV) - 0.1773657E+00 ( 4.826eV) - 0.1679598E+00 ( 4.570eV) - 0.1229150E+00 ( 3.345eV) - -0.5938666E-01 ( -1.616eV) - -0.7129069E-01 ( -1.940eV) - -0.1201483E+00 ( -3.269eV) - -0.1384850E+00 ( -3.768eV) - -0.1443409E+00 ( -3.928eV) - -0.1729509E+00 ( -4.706eV) - -0.1776322E+00 ( -4.834eV) - -0.2244463E+00 ( -6.108eV) - -0.2472394E+00 ( -6.728eV) - -0.2740480E+00 ( -7.457eV) - -0.3036952E+00 ( -8.264eV) - -0.4058894E+00 ( -11.045eV) - - Total PSPW energy : -0.2088270311E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314188E+01 - main loop : 0.141543E+02 - epilogue : 0.403750E-01 - total : 0.173365E+02 - cputime/step: 0.153851E+00 ( 92 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113494E+00 0.123363E-02 - dot products : 0.263586E+01 0.286506E-01 - geodesic : 0.263441E+01 0.286348E-01 - ffm_dgemm : 0.511917E+00 0.556431E-02 - fmf_dgemm : 0.202982E+01 0.220633E-01 - m_diagonalize : 0.482368E-01 0.524314E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.328769E+00 0.357357E-02 - local pseudopotentials : 0.614882E-03 0.668349E-05 - non-local pseudopotentials : 0.334519E+01 0.363608E-01 - hartree potentials : 0.128126E-01 0.139268E-03 - ion-ion interaction : 0.150036E+01 0.163082E-01 - structure factors : 0.111471E+00 0.121164E-02 - phase factors : 0.610352E-04 0.663426E-06 - masking and packing : 0.455585E+00 0.495201E-02 - queue fft : 0.431561E+01 0.469088E-01 - queue fft (serial) : 0.234943E+01 0.255373E-01 - queue fft (message passing): 0.162499E+01 0.176629E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990774285098 48.00000000000001 9.2257149020724682E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.507 > - a2=< -0.074 10.995 0.085 > - a3=< -1.303 0.098 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.806 - alpha= 88.941 beta= 93.282 gamma= 91.588 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63239448 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:51:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088246329E+03 -0.80699E-05 0.12305E-02 - 20 -0.2088246466E+03 -0.10071E-06 0.39649E-06 - 30 -0.2088246468E+03 -0.25607E-08 0.56373E-08 - 40 -0.2088246468E+03 -0.83156E-09 0.49644E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:51:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088246468E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2337911962E+02 ( 0.48706E+00/electron) - hartree energy : 0.4587267606E+02 ( 0.95568E+00/electron) - exc-corr energy : -0.5274170330E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017911849E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1489350309E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449711203E+03 ( -0.30202E+01/electron) - V_nl (planewave) : -0.4128345290E+01 ( -0.86007E-01/electron) - V_Coul (planewave) : 0.9174535213E+02 ( 0.19114E+01/electron) - V_xc. (planewave) : -0.6820179784E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430247103E+00 - - orbital energies: - 0.6147318E+00 ( 16.728eV) - 0.6106351E+00 ( 16.616eV) - 0.6094976E+00 ( 16.585eV) - 0.5740976E+00 ( 15.622eV) - 0.5711919E+00 ( 15.543eV) - 0.5613794E+00 ( 15.276eV) - 0.5306875E+00 ( 14.441eV) - 0.5184839E+00 ( 14.109eV) - 0.4928612E+00 ( 13.412eV) - 0.4904977E+00 ( 13.347eV) - 0.4819372E+00 ( 13.114eV) - 0.4691268E+00 ( 12.766eV) - 0.4631353E+00 ( 12.603eV) - 0.4517098E+00 ( 12.292eV) - 0.4483443E+00 ( 12.200eV) - 0.4336806E+00 ( 11.801eV) - 0.4206681E+00 ( 11.447eV) - 0.4190802E+00 ( 11.404eV) - 0.3895305E+00 ( 10.600eV) - 0.3652862E+00 ( 9.940eV) - 0.3590541E+00 ( 9.770eV) - 0.3384201E+00 ( 9.209eV) - 0.3297899E+00 ( 8.974eV) - 0.3246928E+00 ( 8.835eV) - 0.3058428E+00 ( 8.322eV) - 0.2964842E+00 ( 8.068eV) - 0.2945548E+00 ( 8.015eV) - 0.2883692E+00 ( 7.847eV) - 0.2669750E+00 ( 7.265eV) - 0.2367264E+00 ( 6.442eV) - 0.2184444E+00 ( 5.944eV) - 0.2063751E+00 ( 5.616eV) - 0.1775354E+00 ( 4.831eV) - 0.1769462E+00 ( 4.815eV) - 0.1680495E+00 ( 4.573eV) - 0.1227418E+00 ( 3.340eV) - -0.5897123E-01 ( -1.605eV) - -0.7080566E-01 ( -1.927eV) - -0.1199731E+00 ( -3.265eV) - -0.1387123E+00 ( -3.775eV) - -0.1442388E+00 ( -3.925eV) - -0.1724868E+00 ( -4.694eV) - -0.1773244E+00 ( -4.825eV) - -0.2248189E+00 ( -6.118eV) - -0.2470595E+00 ( -6.723eV) - -0.2736750E+00 ( -7.447eV) - -0.3040393E+00 ( -8.273eV) - -0.4058995E+00 ( -11.045eV) - - Total PSPW energy : -0.2088246468E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317355E+01 - main loop : 0.118221E+02 - epilogue : 0.378699E-01 - total : 0.150335E+02 - cputime/step: 0.151565E+00 ( 78 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.961955E-01 0.123328E-02 - dot products : 0.217591E+01 0.278963E-01 - geodesic : 0.210280E+01 0.269590E-01 - ffm_dgemm : 0.413093E+00 0.529607E-02 - fmf_dgemm : 0.168362E+01 0.215848E-01 - m_diagonalize : 0.393925E-01 0.505032E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279055E+00 0.357762E-02 - local pseudopotentials : 0.676870E-03 0.867782E-05 - non-local pseudopotentials : 0.289932E+01 0.371708E-01 - hartree potentials : 0.107253E-01 0.137503E-03 - ion-ion interaction : 0.119243E+01 0.152875E-01 - structure factors : 0.924532E-01 0.118530E-02 - phase factors : 0.560284E-04 0.718312E-06 - masking and packing : 0.388141E+00 0.497617E-02 - queue fft : 0.366884E+01 0.470364E-01 - queue fft (serial) : 0.199797E+01 0.256150E-01 - queue fft (message passing): 0.138092E+01 0.177040E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:51:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:51:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.142 0.501 > - a2=< -0.073 10.995 0.083 > - a3=< -1.304 0.086 9.720 > - reciprocal: b1=< 0.936 0.005 0.126 > - b2=< 0.012 0.572 -0.003 > - b3=< -0.048 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.808 - alpha= 89.017 beta= 93.337 gamma= 91.564 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63231854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088270057E+03 -0.38885E-05 0.55650E-03 - 20 -0.2088270124E+03 -0.56330E-07 0.21852E-06 - 30 -0.2088270126E+03 -0.13854E-08 0.35614E-08 - 40 -0.2088270126E+03 -0.95375E-09 0.47357E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088270126E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338549141E+02 ( 0.48720E+00/electron) - hartree energy : 0.4588881738E+02 ( 0.95602E+00/electron) - exc-corr energy : -0.5273895604E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2017830538E+03 ( -0.96087E+01/ion) - - kinetic (planewave) : 0.1489309016E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449905622E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4134159497E+01 ( -0.86128E-01/electron) - V_Coul (planewave) : 0.9177763476E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6819832319E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8429775744E+00 - - orbital energies: - 0.6151382E+00 ( 16.739eV) - 0.6106733E+00 ( 16.617eV) - 0.6092446E+00 ( 16.579eV) - 0.5743820E+00 ( 15.630eV) - 0.5713237E+00 ( 15.547eV) - 0.5616572E+00 ( 15.284eV) - 0.5309664E+00 ( 14.448eV) - 0.5187202E+00 ( 14.115eV) - 0.4931282E+00 ( 13.419eV) - 0.4904336E+00 ( 13.345eV) - 0.4816673E+00 ( 13.107eV) - 0.4691096E+00 ( 12.765eV) - 0.4633382E+00 ( 12.608eV) - 0.4516759E+00 ( 12.291eV) - 0.4482519E+00 ( 12.198eV) - 0.4330457E+00 ( 11.784eV) - 0.4208151E+00 ( 11.451eV) - 0.4193814E+00 ( 11.412eV) - 0.3894987E+00 ( 10.599eV) - 0.3654652E+00 ( 9.945eV) - 0.3593475E+00 ( 9.778eV) - 0.3384386E+00 ( 9.209eV) - 0.3293056E+00 ( 8.961eV) - 0.3247641E+00 ( 8.837eV) - 0.3060493E+00 ( 8.328eV) - 0.2959133E+00 ( 8.052eV) - 0.2947395E+00 ( 8.020eV) - 0.2888182E+00 ( 7.859eV) - 0.2672615E+00 ( 7.273eV) - 0.2368706E+00 ( 6.446eV) - 0.2185567E+00 ( 5.947eV) - 0.2062809E+00 ( 5.613eV) - 0.1777966E+00 ( 4.838eV) - 0.1766476E+00 ( 4.807eV) - 0.1679533E+00 ( 4.570eV) - 0.1225686E+00 ( 3.335eV) - -0.5867053E-01 ( -1.597eV) - -0.7047435E-01 ( -1.918eV) - -0.1197754E+00 ( -3.259eV) - -0.1387887E+00 ( -3.777eV) - -0.1440993E+00 ( -3.921eV) - -0.1721530E+00 ( -4.685eV) - -0.1771034E+00 ( -4.819eV) - -0.2249991E+00 ( -6.123eV) - -0.2469051E+00 ( -6.719eV) - -0.2733890E+00 ( -7.439eV) - -0.3042352E+00 ( -8.279eV) - -0.4058894E+00 ( -11.045eV) - - Total PSPW energy : -0.2088270126E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312428E+01 - main loop : 0.108928E+02 - epilogue : 0.365062E-01 - total : 0.140536E+02 - cputime/step: 0.153420E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.885644E-01 0.124739E-02 - dot products : 0.205170E+01 0.288972E-01 - geodesic : 0.200106E+01 0.281840E-01 - ffm_dgemm : 0.389941E+00 0.549212E-02 - fmf_dgemm : 0.150526E+01 0.212008E-01 - m_diagonalize : 0.366685E-01 0.516458E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.253854E+00 0.357541E-02 - local pseudopotentials : 0.652790E-03 0.919423E-05 - non-local pseudopotentials : 0.256379E+01 0.361097E-01 - hartree potentials : 0.971651E-02 0.136852E-03 - ion-ion interaction : 0.119358E+01 0.168109E-01 - structure factors : 0.870533E-01 0.122610E-02 - phase factors : 0.529289E-04 0.745478E-06 - masking and packing : 0.355978E+00 0.501377E-02 - queue fft : 0.330945E+01 0.466120E-01 - queue fft (serial) : 0.181201E+01 0.255212E-01 - queue fft (message passing): 0.123364E+01 0.173752E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991746397713 48.00000000000000 8.2536022866008807E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.507 > - a2=< -0.074 10.995 0.085 > - a3=< -1.303 0.098 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.806 - alpha= 88.941 beta= 93.282 gamma= 91.588 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63239448 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088246630E+03 -0.30084E-05 0.50304E-03 - 20 -0.2088246683E+03 -0.42297E-07 0.16641E-06 - 30 -0.2088246684E+03 -0.10382E-08 0.24512E-08 - 40 -0.2088246684E+03 -0.64212E-09 0.32632E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088246684E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2337956109E+02 ( 0.48707E+00/electron) - hartree energy : 0.4587435456E+02 ( 0.95572E+00/electron) - exc-corr energy : -0.5274171894E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017899735E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489352571E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449738846E+03 ( -0.30203E+01/electron) - V_nl (planewave) : -0.4128703039E+01 ( -0.86015E-01/electron) - V_Coul (planewave) : 0.9174870912E+02 ( 0.19114E+01/electron) - V_xc. (planewave) : -0.6820181750E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430219845E+00 - - orbital energies: - 0.6147180E+00 ( 16.727eV) - 0.6106305E+00 ( 16.616eV) - 0.6094570E+00 ( 16.584eV) - 0.5740630E+00 ( 15.621eV) - 0.5712067E+00 ( 15.543eV) - 0.5614304E+00 ( 15.277eV) - 0.5307083E+00 ( 14.441eV) - 0.5185638E+00 ( 14.111eV) - 0.4928619E+00 ( 13.412eV) - 0.4904854E+00 ( 13.347eV) - 0.4819673E+00 ( 13.115eV) - 0.4690984E+00 ( 12.765eV) - 0.4631038E+00 ( 12.602eV) - 0.4516819E+00 ( 12.291eV) - 0.4483330E+00 ( 12.200eV) - 0.4336708E+00 ( 11.801eV) - 0.4206769E+00 ( 11.447eV) - 0.4190987E+00 ( 11.404eV) - 0.3894941E+00 ( 10.599eV) - 0.3653020E+00 ( 9.940eV) - 0.3590535E+00 ( 9.770eV) - 0.3383907E+00 ( 9.208eV) - 0.3298159E+00 ( 8.975eV) - 0.3246943E+00 ( 8.835eV) - 0.3058949E+00 ( 8.324eV) - 0.2964778E+00 ( 8.068eV) - 0.2945732E+00 ( 8.016eV) - 0.2883824E+00 ( 7.847eV) - 0.2669752E+00 ( 7.265eV) - 0.2366949E+00 ( 6.441eV) - 0.2184438E+00 ( 5.944eV) - 0.2063661E+00 ( 5.616eV) - 0.1775867E+00 ( 4.832eV) - 0.1769378E+00 ( 4.815eV) - 0.1680958E+00 ( 4.574eV) - 0.1227525E+00 ( 3.340eV) - -0.5900511E-01 ( -1.606eV) - -0.7075662E-01 ( -1.925eV) - -0.1199835E+00 ( -3.265eV) - -0.1386956E+00 ( -3.774eV) - -0.1442108E+00 ( -3.924eV) - -0.1725079E+00 ( -4.694eV) - -0.1772933E+00 ( -4.824eV) - -0.2248637E+00 ( -6.119eV) - -0.2470981E+00 ( -6.724eV) - -0.2736273E+00 ( -7.446eV) - -0.3039955E+00 ( -8.272eV) - -0.4058696E+00 ( -11.044eV) - - Total PSPW energy : -0.2088246684E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312381E+01 - main loop : 0.110703E+02 - epilogue : 0.371509E-01 - total : 0.142312E+02 - cputime/step: 0.153754E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.892663E-01 0.123981E-02 - dot products : 0.200596E+01 0.278605E-01 - geodesic : 0.197320E+01 0.274055E-01 - ffm_dgemm : 0.390360E+00 0.542167E-02 - fmf_dgemm : 0.157593E+01 0.218879E-01 - m_diagonalize : 0.370812E-01 0.515017E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257989E+00 0.358318E-02 - local pseudopotentials : 0.621080E-03 0.862612E-05 - non-local pseudopotentials : 0.265939E+01 0.369360E-01 - hartree potentials : 0.967121E-02 0.134322E-03 - ion-ion interaction : 0.119799E+01 0.166388E-01 - structure factors : 0.882215E-01 0.122530E-02 - phase factors : 0.660419E-04 0.917249E-06 - masking and packing : 0.367167E+00 0.509953E-02 - queue fft : 0.341665E+01 0.474535E-01 - queue fft (serial) : 0.185154E+01 0.257159E-01 - queue fft (message passing): 0.129452E+01 0.179795E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.507 > - a2=< -0.074 10.995 0.085 > - a3=< -1.303 0.098 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.806 - alpha= 88.941 beta= 93.282 gamma= 91.588 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1642 waves 1642 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63239448 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088247036E+03 -0.13051E-06 0.30124E-04 - 20 -0.2088247039E+03 -0.26583E-08 0.92904E-08 - 30 -0.2088247039E+03 -0.81447E-09 0.75110E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088247039E+03 ( -0.99440E+01/ion) - total orbital energy: 0.2338038884E+02 ( 0.48709E+00/electron) - hartree energy : 0.4587767152E+02 ( 0.95578E+00/electron) - exc-corr energy : -0.5274174311E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017875242E+03 ( -0.96089E+01/ion) - - kinetic (planewave) : 0.1489356572E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449793984E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4129366951E+01 ( -0.86028E-01/electron) - V_Coul (planewave) : 0.9175534303E+02 ( 0.19116E+01/electron) - V_xc. (planewave) : -0.6820184610E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430168485E+00 - - orbital energies: - 0.6146910E+00 ( 16.727eV) - 0.6106221E+00 ( 16.616eV) - 0.6093764E+00 ( 16.582eV) - 0.5739956E+00 ( 15.619eV) - 0.5712354E+00 ( 15.544eV) - 0.5615313E+00 ( 15.280eV) - 0.5307508E+00 ( 14.443eV) - 0.5187229E+00 ( 14.115eV) - 0.4928638E+00 ( 13.412eV) - 0.4904619E+00 ( 13.346eV) - 0.4820265E+00 ( 13.117eV) - 0.4690407E+00 ( 12.763eV) - 0.4630407E+00 ( 12.600eV) - 0.4516261E+00 ( 12.289eV) - 0.4483091E+00 ( 12.199eV) - 0.4336504E+00 ( 11.800eV) - 0.4206946E+00 ( 11.448eV) - 0.4191350E+00 ( 11.405eV) - 0.3894204E+00 ( 10.597eV) - 0.3653338E+00 ( 9.941eV) - 0.3590530E+00 ( 9.770eV) - 0.3383311E+00 ( 9.207eV) - 0.3298670E+00 ( 8.976eV) - 0.3246957E+00 ( 8.835eV) - 0.3059986E+00 ( 8.327eV) - 0.2964645E+00 ( 8.067eV) - 0.2946078E+00 ( 8.017eV) - 0.2884082E+00 ( 7.848eV) - 0.2669756E+00 ( 7.265eV) - 0.2366307E+00 ( 6.439eV) - 0.2184417E+00 ( 5.944eV) - 0.2063471E+00 ( 5.615eV) - 0.1776880E+00 ( 4.835eV) - 0.1769205E+00 ( 4.814eV) - 0.1681864E+00 ( 4.577eV) - 0.1227725E+00 ( 3.341eV) - -0.5907064E-01 ( -1.607eV) - -0.7065851E-01 ( -1.923eV) - -0.1200053E+00 ( -3.266eV) - -0.1386632E+00 ( -3.773eV) - -0.1441560E+00 ( -3.923eV) - -0.1725506E+00 ( -4.695eV) - -0.1772325E+00 ( -4.823eV) - -0.2249535E+00 ( -6.121eV) - -0.2471764E+00 ( -6.726eV) - -0.2735338E+00 ( -7.443eV) - -0.3039104E+00 ( -8.270eV) - -0.4058116E+00 ( -11.043eV) - - Total PSPW energy : -0.2088247039E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223090E+00 - main loop : 0.828955E+01 - epilogue : 0.407190E-01 - total : 0.855336E+01 - cputime/step: 0.156407E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.659835E-01 0.124497E-02 - dot products : 0.153990E+01 0.290546E-01 - geodesic : 0.150520E+01 0.284001E-01 - ffm_dgemm : 0.285921E+00 0.539474E-02 - fmf_dgemm : 0.115752E+01 0.218400E-01 - m_diagonalize : 0.273275E-01 0.515614E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.189450E+00 0.357453E-02 - local pseudopotentials : 0.571966E-03 0.107918E-04 - non-local pseudopotentials : 0.201780E+01 0.380718E-01 - hartree potentials : 0.746846E-02 0.140914E-03 - ion-ion interaction : 0.898971E+00 0.169617E-01 - structure factors : 0.672832E-01 0.126949E-02 - phase factors : 0.660419E-04 0.124607E-05 - masking and packing : 0.262415E+00 0.495122E-02 - queue fft : 0.248158E+01 0.468223E-01 - queue fft (serial) : 0.135603E+01 0.255854E-01 - queue fft (message passing): 0.929989E+00 0.175470E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:35 2011 <<< -warning: line search wanted E= -208.829666 found E= -208.827031 Giving up search, set alpha= 0.03 - - -------- - Step 97 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17697119 5.05246068 3.33848956 - 2 Si 14.0000 4.09220862 5.89378632 6.97081670 - 3 Si 14.0000 1.19497220 9.76605477 4.33335455 - 4 Si 14.0000 4.07420761 1.18019223 5.97595171 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.82405583 7.75908049 8.86373961 - 7 Mg 12.0000 4.44512398 3.18716650 1.44556665 - 8 O 8.0000 0.66411445 8.25326667 1.84544786 - 9 O 8.0000 4.60506536 2.69298033 8.46385840 - 10 O 8.0000 3.53379538 6.88794683 4.00710525 - 11 O 8.0000 1.73538443 4.05830017 6.30220100 - 12 O 8.0000 1.57421427 4.46758657 0.47454478 - 13 O 8.0000 3.69496554 6.47866043 9.83476147 - 14 O 8.0000 1.84872789 1.40004857 2.60443090 - 15 O 8.0000 3.42045192 9.54619842 7.70487535 - 16 O 8.0000 4.80153629 10.49880391 3.62096158 - 17 O 8.0000 0.46764352 0.44744309 6.68834468 - 18 O 8.0000 0.04603011 7.34540531 5.80726895 - 19 O 8.0000 5.22314970 3.60084169 4.50203730 - 20 H 1.0000 5.00206303 7.37992044 2.66790880 - 21 H 1.0000 0.26711678 3.56632656 7.64139745 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.144 0.506 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.095 9.719 > - a= 6.666 b= 10.996 c= 9.807 - alpha= 88.960 beta= 93.296 gamma= 91.582 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.144 0.506 > - a2=< -0.073 10.995 0.084 > - a3=< -1.303 0.095 9.719 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.004 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.666 b= 10.996 c= 9.807 - alpha= 88.960 beta= 93.296 gamma= 91.582 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63237536 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088257871E+03 -0.38820E-06 0.61324E-04 - 20 -0.2088257878E+03 -0.54297E-08 0.19851E-07 - 30 -0.2088257878E+03 -0.76855E-09 0.25023E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:52:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088257878E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2338085217E+02 ( 0.48710E+00/electron) - hartree energy : 0.4587740740E+02 ( 0.95578E+00/electron) - exc-corr energy : -0.5274115345E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017891900E+03 ( -0.96090E+01/ion) - - kinetic (planewave) : 0.1489363377E+03 ( 0.31028E+01/electron) - V_local (planewave) : -0.1449776004E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4131589004E+01 ( -0.86075E-01/electron) - V_Coul (planewave) : 0.9175481479E+02 ( 0.19116E+01/electron) - V_xc. (planewave) : -0.6820111090E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8430144548E+00 - - orbital energies: - 0.6148172E+00 ( 16.730eV) - 0.6106236E+00 ( 16.616eV) - 0.6094193E+00 ( 16.583eV) - 0.5741976E+00 ( 15.625eV) - 0.5712430E+00 ( 15.544eV) - 0.5614749E+00 ( 15.279eV) - 0.5307704E+00 ( 14.443eV) - 0.5185215E+00 ( 14.110eV) - 0.4929416E+00 ( 13.414eV) - 0.4904602E+00 ( 13.346eV) - 0.4819111E+00 ( 13.114eV) - 0.4691211E+00 ( 12.766eV) - 0.4631653E+00 ( 12.603eV) - 0.4516822E+00 ( 12.291eV) - 0.4483216E+00 ( 12.200eV) - 0.4335028E+00 ( 11.796eV) - 0.4207119E+00 ( 11.448eV) - 0.4191437E+00 ( 11.406eV) - 0.3895323E+00 ( 10.600eV) - 0.3653075E+00 ( 9.941eV) - 0.3591289E+00 ( 9.772eV) - 0.3383932E+00 ( 9.208eV) - 0.3296588E+00 ( 8.971eV) - 0.3247166E+00 ( 8.836eV) - 0.3058649E+00 ( 8.323eV) - 0.2963661E+00 ( 8.065eV) - 0.2946332E+00 ( 8.017eV) - 0.2884934E+00 ( 7.850eV) - 0.2670492E+00 ( 7.267eV) - 0.2367636E+00 ( 6.443eV) - 0.2184875E+00 ( 5.945eV) - 0.2063485E+00 ( 5.615eV) - 0.1775955E+00 ( 4.833eV) - 0.1768560E+00 ( 4.813eV) - 0.1680200E+00 ( 4.572eV) - 0.1227157E+00 ( 3.339eV) - -0.5887915E-01 ( -1.602eV) - -0.7071725E-01 ( -1.924eV) - -0.1199214E+00 ( -3.263eV) - -0.1387180E+00 ( -3.775eV) - -0.1441908E+00 ( -3.924eV) - -0.1723923E+00 ( -4.691eV) - -0.1772630E+00 ( -4.824eV) - -0.2248540E+00 ( -6.119eV) - -0.2470227E+00 ( -6.722eV) - -0.2736039E+00 ( -7.445eV) - -0.3040793E+00 ( -8.274eV) - -0.4058920E+00 ( -11.045eV) - - Total PSPW energy : -0.2088257878E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00124 -0.00566 -0.00154 ) - 2 Si ( 0.00124 0.00566 0.00154 ) - 3 Si ( -0.00675 -0.00039 0.00109 ) - 4 Si ( 0.00675 0.00039 -0.00109 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00620 0.01107 0.01643 ) - 7 Mg ( 0.00620 -0.01107 -0.01643 ) - 8 O ( -0.00311 0.00564 -0.01639 ) - 9 O ( 0.00311 -0.00564 0.01639 ) - 10 O ( 0.00346 -0.00437 0.01025 ) - 11 O ( -0.00346 0.00437 -0.01025 ) - 12 O ( -0.00001 0.01248 0.03619 ) - 13 O ( 0.00001 -0.01248 -0.03619 ) - 14 O ( -0.00546 -0.00503 0.00280 ) - 15 O ( 0.00546 0.00503 -0.00280 ) - 16 O ( -0.00635 0.00001 0.03526 ) - 17 O ( 0.00635 -0.00001 -0.03526 ) - 18 O ( -0.00090 0.00736 -0.00182 ) - 19 O ( 0.00090 -0.00736 0.00182 ) - 20 H ( -0.00441 0.00350 -0.00587 ) - 21 H ( 0.00441 -0.00350 0.00587 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.882823E-01 - |F|/nion = 0.420392E-02 - max|Fatom|= 0.382847E-01 ( 1.969eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00195 0.03779 -0.02981 ) - ( 0.05570 0.00249 -0.03249 ) - ( -0.03621 -0.02692 0.03596 ) - =================================================== - |S| = 0.99065E-01 - pressure = 0.135E-01 au - = 0.396E+01 Mbar - = 0.396E+03 GPa - = 0.391E+07 atm - - - dE/da = -0.00200 - dE/db = 0.00203 - dE/dc = 0.03929 - dE/dalpha = 0.32753 - dE/dbeta = 0.24473 - dE/dgamma = -0.37322 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315998E+01 - main loop : 0.134249E+02 - epilogue : 0.366449E-01 - total : 0.166215E+02 - cputime/step: 0.235525E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.983634E-01 0.172567E-02 - dot products : 0.182309E+01 0.319840E-01 - geodesic : 0.165206E+01 0.289835E-01 - ffm_dgemm : 0.317770E+00 0.557490E-02 - fmf_dgemm : 0.125577E+01 0.220311E-01 - m_diagonalize : 0.304241E-01 0.533756E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205022E+00 0.359687E-02 - local pseudopotentials : 0.460315E-02 0.807570E-04 - non-local pseudopotentials : 0.234274E+01 0.411008E-01 - hartree potentials : 0.787234E-02 0.138111E-03 - ion-ion interaction : 0.185312E+01 0.325108E-01 - structure factors : 0.831780E-01 0.145926E-02 - phase factors : 0.541210E-04 0.949492E-06 - masking and packing : 0.316556E+00 0.555361E-02 - queue fft : 0.271380E+01 0.476105E-01 - queue fft (serial) : 0.146536E+01 0.257080E-01 - queue fft (message passing): 0.103601E+01 0.181756E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:52:52 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 97 -208.82578780 2.1D-03 0.35296 0.10308 0.00041 0.00288 7331.9 - ok - - Forcing step in negative mode 1 eval=-1.8D+03 grad=-3.9D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.1D+01 grad= 3.1D-02 step=-9.0D-03 - Restricting overall step due to large component. alpha= 0.97 - Restricting overall step due to uphill motion. alpha= 0.49 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:52:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991455425546 48.00000000000000 8.5445744538503732E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.147 0.515 > - a2=< -0.074 10.995 0.086 > - a3=< -1.302 0.115 9.718 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.005 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.805 - alpha= 88.830 beta= 93.211 gamma= 91.616 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63248966 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:52:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088280517E+03 -0.18855E-03 0.33406E-01 - 20 -0.2088283936E+03 -0.33687E-05 0.11635E-04 - 30 -0.2088284011E+03 -0.89370E-07 0.21474E-06 - 40 -0.2088284013E+03 -0.25216E-08 0.57670E-08 - 50 -0.2088284013E+03 -0.84749E-09 0.47766E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088284013E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2334302557E+02 ( 0.48631E+00/electron) - hartree energy : 0.4591206371E+02 ( 0.95650E+00/electron) - exc-corr energy : -0.5275977931E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2017249471E+03 ( -0.96059E+01/ion) - - kinetic (planewave) : 0.1490230821E+03 ( 0.31046E+01/electron) - V_local (planewave) : -0.1451462131E+03 ( -0.30239E+01/electron) - V_nl (planewave) : -0.4132607633E+01 ( -0.86096E-01/electron) - V_Coul (planewave) : 0.9182412742E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6822536325E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8433596645E+00 - - orbital energies: - 0.6123462E+00 ( 16.663eV) - 0.6108376E+00 ( 16.622eV) - 0.6104131E+00 ( 16.610eV) - 0.5716890E+00 ( 15.557eV) - 0.5697061E+00 ( 15.503eV) - 0.5583428E+00 ( 15.193eV) - 0.5294931E+00 ( 14.408eV) - 0.5151671E+00 ( 14.019eV) - 0.4909748E+00 ( 13.360eV) - 0.4908030E+00 ( 13.356eV) - 0.4833167E+00 ( 13.152eV) - 0.4690327E+00 ( 12.763eV) - 0.4631858E+00 ( 12.604eV) - 0.4523085E+00 ( 12.308eV) - 0.4480363E+00 ( 12.192eV) - 0.4371461E+00 ( 11.895eV) - 0.4190631E+00 ( 11.403eV) - 0.4172941E+00 ( 11.355eV) - 0.3900715E+00 ( 10.614eV) - 0.3643193E+00 ( 9.914eV) - 0.3567177E+00 ( 9.707eV) - 0.3392477E+00 ( 9.231eV) - 0.3323810E+00 ( 9.045eV) - 0.3245860E+00 ( 8.833eV) - 0.3045773E+00 ( 8.288eV) - 0.2996360E+00 ( 8.154eV) - 0.2930207E+00 ( 7.974eV) - 0.2867582E+00 ( 7.803eV) - 0.2658298E+00 ( 7.234eV) - 0.2367057E+00 ( 6.441eV) - 0.2183993E+00 ( 5.943eV) - 0.2075436E+00 ( 5.648eV) - 0.1782233E+00 ( 4.850eV) - 0.1759461E+00 ( 4.788eV) - 0.1687315E+00 ( 4.591eV) - 0.1248237E+00 ( 3.397eV) - -0.6035398E-01 ( -1.642eV) - -0.7409169E-01 ( -2.016eV) - -0.1212915E+00 ( -3.301eV) - -0.1387404E+00 ( -3.775eV) - -0.1447703E+00 ( -3.939eV) - -0.1734437E+00 ( -4.720eV) - -0.1773258E+00 ( -4.825eV) - -0.2239444E+00 ( -6.094eV) - -0.2471392E+00 ( -6.725eV) - -0.2756849E+00 ( -7.502eV) - -0.3025591E+00 ( -8.233eV) - -0.4058169E+00 ( -11.043eV) - - Total PSPW energy : -0.2088284013E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312093E+01 - main loop : 0.148462E+02 - epilogue : 0.374880E-01 - total : 0.180046E+02 - cputime/step: 0.153053E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.120023E+00 0.123735E-02 - dot products : 0.280566E+01 0.289244E-01 - geodesic : 0.283094E+01 0.291849E-01 - ffm_dgemm : 0.538770E+00 0.555433E-02 - fmf_dgemm : 0.213533E+01 0.220137E-01 - m_diagonalize : 0.508604E-01 0.524334E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346720E+00 0.357444E-02 - local pseudopotentials : 0.562906E-03 0.580316E-05 - non-local pseudopotentials : 0.350929E+01 0.361783E-01 - hartree potentials : 0.134275E-01 0.138428E-03 - ion-ion interaction : 0.150083E+01 0.154725E-01 - structure factors : 0.113744E+00 0.117262E-02 - phase factors : 0.641346E-04 0.661181E-06 - masking and packing : 0.480638E+00 0.495503E-02 - queue fft : 0.455118E+01 0.469194E-01 - queue fft (serial) : 0.247773E+01 0.255436E-01 - queue fft (message passing): 0.171341E+01 0.176641E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:10 2011 <<< - Line search: - step= 0.49 grad=-1.7D-02 hess= 2.4D-02 energy= -208.828401 mode=downhill - new step= 0.36 predicted energy= -208.828800 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.146 0.513 > - a2=< -0.074 10.995 0.086 > - a3=< -1.302 0.110 9.718 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.005 > - b3=< -0.049 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.806 - alpha= 88.864 beta= 93.233 gamma= 91.607 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63245877 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088279968E+03 -0.12713E-04 0.23746E-02 - 20 -0.2088280199E+03 -0.23434E-06 0.80617E-06 - 30 -0.2088280204E+03 -0.60919E-08 0.14671E-07 - 40 -0.2088280204E+03 -0.98329E-09 0.23624E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088280204E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2335300405E+02 ( 0.48652E+00/electron) - hartree energy : 0.4590170995E+02 ( 0.95629E+00/electron) - exc-corr energy : -0.5275476617E+02 ( -0.10991E+01/electron) - ion-ion energy : -0.2017433892E+03 ( -0.96068E+01/ion) - - kinetic (planewave) : 0.1489992503E+03 ( 0.31042E+01/electron) - V_local (planewave) : -0.1450982009E+03 ( -0.30229E+01/electron) - V_nl (planewave) : -0.4132624523E+01 ( -0.86096E-01/electron) - V_Coul (planewave) : 0.9180341990E+02 ( 0.19126E+01/electron) - V_xc. (planewave) : -0.6821884080E+02 ( -0.14212E+01/electron) - Virial Coefficient : -0.8432676406E+00 - - orbital energies: - 0.6127060E+00 ( 16.673eV) - 0.6106815E+00 ( 16.618eV) - 0.6105056E+00 ( 16.613eV) - 0.5722517E+00 ( 15.572eV) - 0.5700026E+00 ( 15.511eV) - 0.5592504E+00 ( 15.218eV) - 0.5297428E+00 ( 14.415eV) - 0.5161520E+00 ( 14.045eV) - 0.4914469E+00 ( 13.373eV) - 0.4906779E+00 ( 13.352eV) - 0.4829592E+00 ( 13.142eV) - 0.4690121E+00 ( 12.763eV) - 0.4630997E+00 ( 12.602eV) - 0.4521765E+00 ( 12.304eV) - 0.4481213E+00 ( 12.194eV) - 0.4362460E+00 ( 11.871eV) - 0.4195023E+00 ( 11.415eV) - 0.4177957E+00 ( 11.369eV) - 0.3899312E+00 ( 10.611eV) - 0.3646144E+00 ( 9.922eV) - 0.3572868E+00 ( 9.722eV) - 0.3391297E+00 ( 9.228eV) - 0.3317640E+00 ( 9.028eV) - 0.3245915E+00 ( 8.833eV) - 0.3049347E+00 ( 8.298eV) - 0.2987497E+00 ( 8.129eV) - 0.2934508E+00 ( 7.985eV) - 0.2871754E+00 ( 7.815eV) - 0.2661414E+00 ( 7.242eV) - 0.2366871E+00 ( 6.441eV) - 0.2184446E+00 ( 5.944eV) - 0.2072544E+00 ( 5.640eV) - 0.1778928E+00 ( 4.841eV) - 0.1764798E+00 ( 4.802eV) - 0.1685069E+00 ( 4.585eV) - 0.1242259E+00 ( 3.380eV) - -0.5996289E-01 ( -1.632eV) - -0.7320288E-01 ( -1.992eV) - -0.1209840E+00 ( -3.292eV) - -0.1386701E+00 ( -3.773eV) - -0.1446266E+00 ( -3.936eV) - -0.1731686E+00 ( -4.712eV) - -0.1773230E+00 ( -4.825eV) - -0.2241461E+00 ( -6.099eV) - -0.2471096E+00 ( -6.724eV) - -0.2751224E+00 ( -7.487eV) - -0.3029387E+00 ( -8.243eV) - -0.4058346E+00 ( -11.043eV) - - Total PSPW energy : -0.2088280204E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311980E+01 - main loop : 0.124702E+02 - epilogue : 0.374398E-01 - total : 0.156275E+02 - cputime/step: 0.150244E+00 ( 83 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.104867E+00 0.126346E-02 - dot products : 0.228744E+01 0.275595E-01 - geodesic : 0.238217E+01 0.287009E-01 - ffm_dgemm : 0.450527E+00 0.542804E-02 - fmf_dgemm : 0.179818E+01 0.216648E-01 - m_diagonalize : 0.420353E-01 0.506450E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297702E+00 0.358677E-02 - local pseudopotentials : 0.764132E-03 0.920640E-05 - non-local pseudopotentials : 0.284054E+01 0.342234E-01 - hartree potentials : 0.108705E-01 0.130969E-03 - ion-ion interaction : 0.120111E+01 0.144712E-01 - structure factors : 0.906384E-01 0.109203E-02 - phase factors : 0.631809E-04 0.761216E-06 - masking and packing : 0.445174E+00 0.536354E-02 - queue fft : 0.398479E+01 0.480095E-01 - queue fft (serial) : 0.213801E+01 0.257591E-01 - queue fft (message passing): 0.153654E+01 0.185125E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:25 2011 <<< -warning: line search expected E= -208.828800 found E= -208.828020 Backtracking to alpha= 0.49 - - -------- - Step 98 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18140495 5.02127644 3.35807333 - 2 Si 14.0000 4.08808491 5.94182615 6.96104869 - 3 Si 14.0000 1.15626200 9.78810527 4.31061236 - 4 Si 14.0000 4.11322786 1.17499731 6.00850965 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80688341 7.79042376 8.87801134 - 7 Mg 12.0000 4.46260644 3.17267882 1.44111068 - 8 O 8.0000 0.62450622 8.26049902 1.83401905 - 9 O 8.0000 4.64498363 2.70260356 8.48510297 - 10 O 8.0000 3.51285336 6.89033660 4.01433432 - 11 O 8.0000 1.75663649 4.07276598 6.30478769 - 12 O 8.0000 1.58264840 4.48851094 0.50151311 - 13 O 8.0000 3.68684145 6.47459165 9.81760890 - 14 O 8.0000 1.86186342 1.40557703 2.58433625 - 15 O 8.0000 3.40762644 9.55752555 7.73478577 - 16 O 8.0000 4.79866277 10.49323290 3.64673425 - 17 O 8.0000 0.47082709 0.46986969 6.67238777 - 18 O 8.0000 0.04779821 7.36937567 5.78510942 - 19 O 8.0000 5.22169164 3.59372692 4.53401260 - 20 H 1.0000 4.94296741 7.37965284 2.63341988 - 21 H 1.0000 0.32652245 3.58344975 7.68570213 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.147 0.515 > - a2=< -0.074 10.995 0.086 > - a3=< -1.302 0.115 9.718 > - a= 6.667 b= 10.996 c= 9.805 - alpha= 88.830 beta= 93.211 gamma= 91.616 - omega= 717.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.005 > - b3=< -0.050 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.147 0.515 > - a2=< -0.074 10.995 0.086 > - a3=< -1.302 0.115 9.718 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.005 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.667 b= 10.996 c= 9.805 - alpha= 88.830 beta= 93.211 gamma= 91.616 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63248966 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088283777E+03 -0.12713E-04 0.23746E-02 - 20 -0.2088284008E+03 -0.23279E-06 0.80433E-06 - 30 -0.2088284013E+03 -0.60497E-08 0.14485E-07 - 40 -0.2088284013E+03 -0.97597E-09 0.23279E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:53:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088284013E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2334304076E+02 ( 0.48631E+00/electron) - hartree energy : 0.4591207985E+02 ( 0.95650E+00/electron) - exc-corr energy : -0.5275978182E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2017249471E+03 ( -0.96059E+01/ion) - - kinetic (planewave) : 0.1490230929E+03 ( 0.31046E+01/electron) - V_local (planewave) : -0.1451462304E+03 ( -0.30239E+01/electron) - V_nl (planewave) : -0.4132614669E+01 ( -0.86096E-01/electron) - V_Coul (planewave) : 0.9182415969E+02 ( 0.19130E+01/electron) - V_xc. (planewave) : -0.6822536672E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8433595740E+00 - - orbital energies: - 0.6123465E+00 ( 16.663eV) - 0.6108378E+00 ( 16.622eV) - 0.6104131E+00 ( 16.610eV) - 0.5716892E+00 ( 15.557eV) - 0.5697062E+00 ( 15.503eV) - 0.5583428E+00 ( 15.193eV) - 0.5294931E+00 ( 14.408eV) - 0.5151672E+00 ( 14.019eV) - 0.4909750E+00 ( 13.360eV) - 0.4908031E+00 ( 13.356eV) - 0.4833167E+00 ( 13.152eV) - 0.4690330E+00 ( 12.763eV) - 0.4631861E+00 ( 12.604eV) - 0.4523087E+00 ( 12.308eV) - 0.4480363E+00 ( 12.192eV) - 0.4371464E+00 ( 11.895eV) - 0.4190633E+00 ( 11.403eV) - 0.4172941E+00 ( 11.355eV) - 0.3900717E+00 ( 10.614eV) - 0.3643192E+00 ( 9.914eV) - 0.3567178E+00 ( 9.707eV) - 0.3392479E+00 ( 9.231eV) - 0.3323812E+00 ( 9.045eV) - 0.3245861E+00 ( 8.833eV) - 0.3045774E+00 ( 8.288eV) - 0.2996363E+00 ( 8.154eV) - 0.2930208E+00 ( 7.974eV) - 0.2867583E+00 ( 7.803eV) - 0.2658299E+00 ( 7.234eV) - 0.2367058E+00 ( 6.441eV) - 0.2183993E+00 ( 5.943eV) - 0.2075439E+00 ( 5.648eV) - 0.1782236E+00 ( 4.850eV) - 0.1759462E+00 ( 4.788eV) - 0.1687318E+00 ( 4.591eV) - 0.1248240E+00 ( 3.397eV) - -0.6035398E-01 ( -1.642eV) - -0.7409179E-01 ( -2.016eV) - -0.1212913E+00 ( -3.301eV) - -0.1387401E+00 ( -3.775eV) - -0.1447700E+00 ( -3.939eV) - -0.1734435E+00 ( -4.720eV) - -0.1773257E+00 ( -4.825eV) - -0.2239441E+00 ( -6.094eV) - -0.2471391E+00 ( -6.725eV) - -0.2756848E+00 ( -7.502eV) - -0.3025587E+00 ( -8.233eV) - -0.4058166E+00 ( -11.043eV) - - Total PSPW energy : -0.2088284013E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00050 -0.00093 -0.00420 ) - 2 Si ( 0.00050 0.00093 0.00420 ) - 3 Si ( 0.00179 0.00079 0.00008 ) - 4 Si ( -0.00179 -0.00079 -0.00008 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00423 0.00451 0.00519 ) - 7 Mg ( 0.00423 -0.00451 -0.00519 ) - 8 O ( 0.00898 0.01168 -0.01877 ) - 9 O ( -0.00898 -0.01168 0.01877 ) - 10 O ( 0.01867 -0.00782 0.00902 ) - 11 O ( -0.01867 0.00782 -0.00902 ) - 12 O ( -0.00421 0.00126 0.01735 ) - 13 O ( 0.00421 -0.00126 -0.01735 ) - 14 O ( -0.02021 0.00357 0.00627 ) - 15 O ( 0.02021 -0.00357 -0.00627 ) - 16 O ( -0.01666 0.02196 0.01445 ) - 17 O ( 0.01666 -0.02196 -0.01445 ) - 18 O ( -0.00692 -0.00129 0.02133 ) - 19 O ( 0.00692 0.00129 -0.02133 ) - 20 H ( -0.00198 0.00180 -0.00575 ) - 21 H ( 0.00198 -0.00180 0.00575 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.829751E-01 - |F|/nion = 0.395120E-02 - max|Fatom|= 0.311270E-01 ( 1.601eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00392 0.03779 -0.02294 ) - ( 0.05661 0.00220 -0.02869 ) - ( -0.02773 -0.02337 0.03006 ) - =================================================== - |S| = 0.90671E-01 - pressure = 0.945E-02 au - = 0.278E+01 Mbar - = 0.278E+03 GPa - = 0.274E+07 atm - - - dE/da = -0.00730 - dE/db = 0.00176 - dE/dc = 0.03250 - dE/dalpha = 0.28905 - dE/dbeta = 0.18547 - dE/dgamma = -0.37843 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311304E+01 - main loop : 0.168896E+02 - epilogue : 0.406260E-01 - total : 0.200432E+02 - cputime/step: 0.211119E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.125571E+00 0.156963E-02 - dot products : 0.251353E+01 0.314191E-01 - geodesic : 0.232597E+01 0.290747E-01 - ffm_dgemm : 0.441640E+00 0.552050E-02 - fmf_dgemm : 0.174949E+01 0.218687E-01 - m_diagonalize : 0.413706E-01 0.517133E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287176E+00 0.358970E-02 - local pseudopotentials : 0.486684E-02 0.608355E-04 - non-local pseudopotentials : 0.320893E+01 0.401116E-01 - hartree potentials : 0.110874E-01 0.138593E-03 - ion-ion interaction : 0.215602E+01 0.269502E-01 - structure factors : 0.107950E+00 0.134937E-02 - phase factors : 0.610352E-04 0.762939E-06 - masking and packing : 0.418759E+00 0.523449E-02 - queue fft : 0.376374E+01 0.470468E-01 - queue fft (serial) : 0.204503E+01 0.255629E-01 - queue fft (message passing): 0.142339E+01 0.177923E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:53:45 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 98 -208.82840128 -2.6D-03 0.24396 0.09179 0.00381 0.02043 7385.6 - - - Forcing step in negative mode 1 eval=-1.1D+01 grad= 3.0D-02 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:53:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99975537084811 48.00000000000000 2.4462915189360501E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.158 0.538 > - a2=< -0.078 10.994 0.092 > - a3=< -1.298 0.173 9.712 > - reciprocal: b1=< 0.935 0.006 0.125 > - b2=< 0.014 0.572 -0.008 > - b3=< -0.052 -0.006 0.640 > - lattice: a= 6.669 b= 10.995 c= 9.800 - alpha= 88.463 beta= 93.004 gamma= 91.723 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1641 waves 1641 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63285108 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:53:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088257596E+03 -0.14869E-04 0.15352E-02 - 20 -0.2088257866E+03 -0.21176E-06 0.83048E-06 - 30 -0.2088257870E+03 -0.32149E-08 0.10769E-07 - 40 -0.2088257870E+03 -0.95655E-09 0.60299E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088257870E+03 ( -0.99441E+01/ion) - total orbital energy: 0.2333247129E+02 ( 0.48609E+00/electron) - hartree energy : 0.4583269189E+02 ( 0.95485E+00/electron) - exc-corr energy : -0.5276389676E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2017918904E+03 ( -0.96091E+01/ion) - - kinetic (planewave) : 0.1490311200E+03 ( 0.31048E+01/electron) - V_local (planewave) : -0.1450054016E+03 ( -0.30209E+01/electron) - V_nl (planewave) : -0.4128410164E+01 ( -0.86009E-01/electron) - V_Coul (planewave) : 0.9166538379E+02 ( 0.19097E+01/electron) - V_xc. (planewave) : -0.6823022076E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8434389322E+00 - - orbital energies: - 0.6120022E+00 ( 16.654eV) - 0.6110069E+00 ( 16.626eV) - 0.6104784E+00 ( 16.612eV) - 0.5730167E+00 ( 15.593eV) - 0.5693780E+00 ( 15.494eV) - 0.5580185E+00 ( 15.185eV) - 0.5289972E+00 ( 14.395eV) - 0.5153408E+00 ( 14.023eV) - 0.4917293E+00 ( 13.381eV) - 0.4915490E+00 ( 13.376eV) - 0.4823683E+00 ( 13.126eV) - 0.4690602E+00 ( 12.764eV) - 0.4618774E+00 ( 12.568eV) - 0.4523816E+00 ( 12.310eV) - 0.4481111E+00 ( 12.194eV) - 0.4380776E+00 ( 11.921eV) - 0.4190595E+00 ( 11.403eV) - 0.4167262E+00 ( 11.340eV) - 0.3901013E+00 ( 10.615eV) - 0.3639222E+00 ( 9.903eV) - 0.3564141E+00 ( 9.699eV) - 0.3390130E+00 ( 9.225eV) - 0.3327646E+00 ( 9.055eV) - 0.3232368E+00 ( 8.796eV) - 0.3043535E+00 ( 8.282eV) - 0.3005399E+00 ( 8.178eV) - 0.2928236E+00 ( 7.968eV) - 0.2860896E+00 ( 7.785eV) - 0.2654943E+00 ( 7.225eV) - 0.2359960E+00 ( 6.422eV) - 0.2176258E+00 ( 5.922eV) - 0.2077291E+00 ( 5.653eV) - 0.1786368E+00 ( 4.861eV) - 0.1757975E+00 ( 4.784eV) - 0.1686002E+00 ( 4.588eV) - 0.1244158E+00 ( 3.386eV) - -0.5988458E-01 ( -1.630eV) - -0.7359102E-01 ( -2.003eV) - -0.1214782E+00 ( -3.306eV) - -0.1382779E+00 ( -3.763eV) - -0.1452397E+00 ( -3.952eV) - -0.1741237E+00 ( -4.738eV) - -0.1783045E+00 ( -4.852eV) - -0.2233094E+00 ( -6.077eV) - -0.2480419E+00 ( -6.750eV) - -0.2760204E+00 ( -7.511eV) - -0.3021022E+00 ( -8.221eV) - -0.4061236E+00 ( -11.051eV) - - Total PSPW energy : -0.2088257870E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317299E+01 - main loop : 0.116365E+02 - epilogue : 0.373139E-01 - total : 0.148468E+02 - cputime/step: 0.151124E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.965822E-01 0.125431E-02 - dot products : 0.209740E+01 0.272390E-01 - geodesic : 0.207780E+01 0.269844E-01 - ffm_dgemm : 0.425807E+00 0.552995E-02 - fmf_dgemm : 0.166526E+01 0.216268E-01 - m_diagonalize : 0.402701E-01 0.522988E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276328E+00 0.358867E-02 - local pseudopotentials : 0.712872E-03 0.925807E-05 - non-local pseudopotentials : 0.271954E+01 0.353187E-01 - hartree potentials : 0.105031E-01 0.136403E-03 - ion-ion interaction : 0.119812E+01 0.155600E-01 - structure factors : 0.881903E-01 0.114533E-02 - phase factors : 0.541210E-04 0.702870E-06 - masking and packing : 0.407667E+00 0.529438E-02 - queue fft : 0.369929E+01 0.480427E-01 - queue fft (serial) : 0.200019E+01 0.259765E-01 - queue fft (message passing): 0.142273E+01 0.184770E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:00 2011 <<< - Line search: - step= 0.90 grad=-4.9D-03 hess= 8.6D-03 energy= -208.825787 mode=bracket - new step= 0.28 predicted energy= -208.829090 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987580667865 48.00000000000000 1.2419332135493732E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.150 0.522 > - a2=< -0.076 10.995 0.088 > - a3=< -1.301 0.133 9.716 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.006 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.668 b= 10.995 c= 9.803 - alpha= 88.715 beta= 93.146 gamma= 91.649 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63259980 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088303074E+03 -0.72604E-05 0.73789E-03 - 20 -0.2088303206E+03 -0.10406E-06 0.39477E-06 - 30 -0.2088303208E+03 -0.16003E-08 0.54418E-08 - 40 -0.2088303208E+03 -0.69201E-09 0.17452E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088303208E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2333905265E+02 ( 0.48623E+00/electron) - hartree energy : 0.4588914391E+02 ( 0.95602E+00/electron) - exc-corr energy : -0.5276151696E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2017461935E+03 ( -0.96070E+01/ion) - - kinetic (planewave) : 0.1490322957E+03 ( 0.31048E+01/electron) - V_local (planewave) : -0.1451086211E+03 ( -0.30231E+01/electron) - V_nl (planewave) : -0.4135428845E+01 ( -0.86155E-01/electron) - V_Coul (planewave) : 0.9177828783E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6822748094E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8433960066E+00 - - orbital energies: - 0.6122108E+00 ( 16.659eV) - 0.6109291E+00 ( 16.624eV) - 0.6104276E+00 ( 16.611eV) - 0.5721351E+00 ( 15.569eV) - 0.5695171E+00 ( 15.497eV) - 0.5582575E+00 ( 15.191eV) - 0.5293769E+00 ( 14.405eV) - 0.5151008E+00 ( 14.017eV) - 0.4911486E+00 ( 13.365eV) - 0.4910393E+00 ( 13.362eV) - 0.4829813E+00 ( 13.143eV) - 0.4690235E+00 ( 12.763eV) - 0.4627577E+00 ( 12.592eV) - 0.4523090E+00 ( 12.308eV) - 0.4480680E+00 ( 12.193eV) - 0.4374184E+00 ( 11.903eV) - 0.4190079E+00 ( 11.402eV) - 0.4171252E+00 ( 11.351eV) - 0.3901164E+00 ( 10.616eV) - 0.3641111E+00 ( 9.908eV) - 0.3566030E+00 ( 9.704eV) - 0.3390916E+00 ( 9.227eV) - 0.3324227E+00 ( 9.046eV) - 0.3241986E+00 ( 8.822eV) - 0.3045690E+00 ( 8.288eV) - 0.2998605E+00 ( 8.160eV) - 0.2929149E+00 ( 7.971eV) - 0.2865347E+00 ( 7.797eV) - 0.2657101E+00 ( 7.230eV) - 0.2365213E+00 ( 6.436eV) - 0.2181658E+00 ( 5.937eV) - 0.2075808E+00 ( 5.649eV) - 0.1783965E+00 ( 4.854eV) - 0.1758829E+00 ( 4.786eV) - 0.1686838E+00 ( 4.590eV) - 0.1246909E+00 ( 3.393eV) - -0.6021046E-01 ( -1.638eV) - -0.7392508E-01 ( -2.012eV) - -0.1213497E+00 ( -3.302eV) - -0.1385628E+00 ( -3.771eV) - -0.1448828E+00 ( -3.942eV) - -0.1736378E+00 ( -4.725eV) - -0.1776072E+00 ( -4.833eV) - -0.2237295E+00 ( -6.088eV) - -0.2474051E+00 ( -6.732eV) - -0.2757870E+00 ( -7.505eV) - -0.3023752E+00 ( -8.228eV) - -0.4058894E+00 ( -11.045eV) - - Total PSPW energy : -0.2088303208E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312579E+01 - main loop : 0.112574E+02 - epilogue : 0.356669E-01 - total : 0.144188E+02 - cputime/step: 0.152127E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.927017E-01 0.125273E-02 - dot products : 0.205682E+01 0.277948E-01 - geodesic : 0.201769E+01 0.272661E-01 - ffm_dgemm : 0.405741E+00 0.548299E-02 - fmf_dgemm : 0.160271E+01 0.216582E-01 - m_diagonalize : 0.383146E-01 0.517765E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264876E+00 0.357940E-02 - local pseudopotentials : 0.653982E-03 0.883760E-05 - non-local pseudopotentials : 0.265911E+01 0.359339E-01 - hartree potentials : 0.100632E-01 0.135989E-03 - ion-ion interaction : 0.119842E+01 0.161948E-01 - structure factors : 0.886772E-01 0.119834E-02 - phase factors : 0.598431E-04 0.808690E-06 - masking and packing : 0.375661E+00 0.507651E-02 - queue fft : 0.350117E+01 0.473131E-01 - queue fft (serial) : 0.189872E+01 0.256584E-01 - queue fft (message passing): 0.132628E+01 0.179228E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:15 2011 <<< - - -------- - Step 99 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18110326 5.02478081 3.36117697 - 2 Si 14.0000 4.08844575 5.95276479 6.96520922 - 3 Si 14.0000 1.15592389 9.79491641 4.31328712 - 4 Si 14.0000 4.11362511 1.18262919 6.01309907 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80721115 7.80594592 8.88033429 - 7 Mg 12.0000 4.46233785 3.17159968 1.44605190 - 8 O 8.0000 0.62396292 8.26390544 1.83515018 - 9 O 8.0000 4.64558609 2.71364016 8.49123601 - 10 O 8.0000 3.51375219 6.89340934 4.01865020 - 11 O 8.0000 1.75579682 4.08413626 6.30773599 - 12 O 8.0000 1.58174303 4.48900268 0.50419334 - 13 O 8.0000 3.68780597 6.48854292 9.82219285 - 14 O 8.0000 1.86072420 1.40957659 2.58611715 - 15 O 8.0000 3.40882481 9.56796901 7.74026904 - 16 O 8.0000 4.79697540 10.49812988 3.65277025 - 17 O 8.0000 0.47257361 0.47941572 6.67361594 - 18 O 8.0000 0.04804966 7.37916936 5.78659553 - 19 O 8.0000 5.22149934 3.59837624 4.53979066 - 20 H 1.0000 4.94222890 7.38059867 2.63850274 - 21 H 1.0000 0.32732011 3.59694693 7.68788345 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.150 0.522 > - a2=< -0.076 10.995 0.088 > - a3=< -1.301 0.133 9.716 > - a= 6.668 b= 10.995 c= 9.803 - alpha= 88.715 beta= 93.146 gamma= 91.649 - omega= 717.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.006 > - b3=< -0.050 -0.005 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:15 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.150 0.522 > - a2=< -0.076 10.995 0.088 > - a3=< -1.301 0.133 9.716 > - reciprocal: b1=< 0.936 0.005 0.125 > - b2=< 0.013 0.572 -0.006 > - b3=< -0.050 -0.005 0.640 > - lattice: a= 6.668 b= 10.995 c= 9.803 - alpha= 88.715 beta= 93.146 gamma= 91.649 - omega= 717.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1643 waves 1643 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63259980 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088303208E+03 -0.28636E-09 0.30569E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088303208E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2333905211E+02 ( 0.48623E+00/electron) - hartree energy : 0.4588914332E+02 ( 0.95602E+00/electron) - exc-corr energy : -0.5276151679E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2017461935E+03 ( -0.96070E+01/ion) - - kinetic (planewave) : 0.1490322943E+03 ( 0.31048E+01/electron) - V_local (planewave) : -0.1451086199E+03 ( -0.30231E+01/electron) - V_nl (planewave) : -0.4135428157E+01 ( -0.86155E-01/electron) - V_Coul (planewave) : 0.9177828664E+02 ( 0.19120E+01/electron) - V_xc. (planewave) : -0.6822748071E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8433960088E+00 - - orbital energies: - 0.6122108E+00 ( 16.659eV) - 0.6109291E+00 ( 16.624eV) - 0.6104276E+00 ( 16.611eV) - 0.5721351E+00 ( 15.569eV) - 0.5695171E+00 ( 15.497eV) - 0.5582575E+00 ( 15.191eV) - 0.5293769E+00 ( 14.405eV) - 0.5151008E+00 ( 14.017eV) - 0.4911485E+00 ( 13.365eV) - 0.4910393E+00 ( 13.362eV) - 0.4829813E+00 ( 13.143eV) - 0.4690235E+00 ( 12.763eV) - 0.4627577E+00 ( 12.592eV) - 0.4523089E+00 ( 12.308eV) - 0.4480680E+00 ( 12.193eV) - 0.4374184E+00 ( 11.903eV) - 0.4190079E+00 ( 11.402eV) - 0.4171252E+00 ( 11.351eV) - 0.3901164E+00 ( 10.616eV) - 0.3641111E+00 ( 9.908eV) - 0.3566030E+00 ( 9.704eV) - 0.3390916E+00 ( 9.227eV) - 0.3324226E+00 ( 9.046eV) - 0.3241986E+00 ( 8.822eV) - 0.3045690E+00 ( 8.288eV) - 0.2998605E+00 ( 8.160eV) - 0.2929149E+00 ( 7.971eV) - 0.2865347E+00 ( 7.797eV) - 0.2657101E+00 ( 7.230eV) - 0.2365213E+00 ( 6.436eV) - 0.2181658E+00 ( 5.937eV) - 0.2075808E+00 ( 5.649eV) - 0.1783965E+00 ( 4.854eV) - 0.1758829E+00 ( 4.786eV) - 0.1686838E+00 ( 4.590eV) - 0.1246909E+00 ( 3.393eV) - -0.6021047E-01 ( -1.638eV) - -0.7392509E-01 ( -2.012eV) - -0.1213497E+00 ( -3.302eV) - -0.1385628E+00 ( -3.771eV) - -0.1448828E+00 ( -3.942eV) - -0.1736378E+00 ( -4.725eV) - -0.1776072E+00 ( -4.833eV) - -0.2237295E+00 ( -6.088eV) - -0.2474051E+00 ( -6.732eV) - -0.2757870E+00 ( -7.505eV) - -0.3023752E+00 ( -8.228eV) - -0.4058894E+00 ( -11.045eV) - - Total PSPW energy : -0.2088303208E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00023 0.00017 -0.00559 ) - 2 Si ( -0.00023 -0.00017 0.00559 ) - 3 Si ( 0.00196 0.00021 -0.00069 ) - 4 Si ( -0.00196 -0.00021 0.00069 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00438 0.00420 0.00447 ) - 7 Mg ( 0.00438 -0.00420 -0.00447 ) - 8 O ( 0.00920 0.01117 -0.01730 ) - 9 O ( -0.00920 -0.01117 0.01730 ) - 10 O ( 0.01679 -0.00573 0.00849 ) - 11 O ( -0.01679 0.00573 -0.00849 ) - 12 O ( -0.00536 0.00172 0.01734 ) - 13 O ( 0.00536 -0.00172 -0.01734 ) - 14 O ( -0.01836 0.00254 0.00579 ) - 15 O ( 0.01836 -0.00254 -0.00579 ) - 16 O ( -0.01641 0.02129 0.01471 ) - 17 O ( 0.01641 -0.02129 -0.01471 ) - 18 O ( -0.00916 0.00072 0.02169 ) - 19 O ( 0.00916 -0.00072 -0.02169 ) - 20 H ( -0.00161 0.00164 -0.00587 ) - 21 H ( 0.00161 -0.00164 0.00587 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.803895E-01 - |F|/nion = 0.382807E-02 - max|Fatom|= 0.306459E-01 ( 1.576eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00420 0.03808 -0.02119 ) - ( 0.05763 0.00075 -0.02583 ) - ( -0.02498 -0.02080 0.03103 ) - =================================================== - |S| = 0.89017E-01 - pressure = 0.919E-02 au - = 0.270E+01 Mbar - = 0.270E+03 GPa - = 0.267E+07 atm - - - dE/da = -0.00745 - dE/db = 0.00032 - dE/dc = 0.03321 - dE/dalpha = 0.26129 - dE/dbeta = 0.16712 - dE/dgamma = -0.38530 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224007E+00 - main loop : 0.561510E+01 - epilogue : 0.361919E-01 - total : 0.587530E+01 - cputime/step: 0.140377E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.331247E-01 0.828117E-02 - dot products : 0.337493E+00 0.843734E-01 - geodesic : 0.439122E-01 0.109780E-01 - ffm_dgemm : 0.142412E-01 0.356030E-02 - fmf_dgemm : 0.406716E-01 0.101679E-01 - m_diagonalize : 0.242090E-02 0.605226E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142660E-01 0.356650E-02 - local pseudopotentials : 0.460815E-02 0.115204E-02 - non-local pseudopotentials : 0.541432E+00 0.135358E+00 - hartree potentials : 0.609159E-03 0.152290E-03 - ion-ion interaction : 0.125261E+01 0.313154E+00 - structure factors : 0.321209E-01 0.803024E-02 - phase factors : 0.617504E-04 0.154376E-04 - masking and packing : 0.446556E-01 0.111639E-01 - queue fft : 0.183203E+00 0.458007E-01 - queue fft (serial) : 0.101042E+00 0.252604E-01 - queue fft (message passing): 0.677674E-01 0.169418E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:21 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 99 -208.83032075 -1.9D-03 0.23665 0.08930 0.00235 0.01803 7420.7 - - - Forcing step in negative mode 1 eval=-1.2D+01 grad= 2.8D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99966374288945 48.00000000000001 3.3625711054696694E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.174 0.561 > - a2=< -0.082 10.995 0.096 > - a3=< -1.295 0.237 9.707 > - reciprocal: b1=< 0.935 0.006 0.125 > - b2=< 0.016 0.572 -0.012 > - b3=< -0.054 -0.006 0.640 > - lattice: a= 6.672 b= 10.995 c= 9.795 - alpha= 88.058 beta= 92.805 gamma= 91.876 - omega= 717.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63324808 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088506085E+03 -0.44067E-04 0.38450E-02 - 20 -0.2088506888E+03 -0.67286E-06 0.25737E-05 - 30 -0.2088506902E+03 -0.11348E-07 0.40176E-07 - 40 -0.2088506902E+03 -0.78194E-09 0.44496E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088506902E+03 ( -0.99453E+01/ion) - total orbital energy: 0.2331780254E+02 ( 0.48579E+00/electron) - hartree energy : 0.4577440361E+02 ( 0.95363E+00/electron) - exc-corr energy : -0.5277392987E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2018630806E+03 ( -0.96125E+01/ion) - - kinetic (planewave) : 0.1491213619E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1449323952E+03 ( -0.30194E+01/electron) - V_nl (planewave) : -0.4177050034E+01 ( -0.87022E-01/electron) - V_Coul (planewave) : 0.9154880721E+02 ( 0.19073E+01/electron) - V_xc. (planewave) : -0.6824292138E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8436320441E+00 - - orbital energies: - 0.6114680E+00 ( 16.639eV) - 0.6107860E+00 ( 16.620eV) - 0.6102724E+00 ( 16.606eV) - 0.5741873E+00 ( 15.625eV) - 0.5688422E+00 ( 15.479eV) - 0.5583266E+00 ( 15.193eV) - 0.5284615E+00 ( 14.380eV) - 0.5158083E+00 ( 14.036eV) - 0.4923181E+00 ( 13.397eV) - 0.4918185E+00 ( 13.383eV) - 0.4812213E+00 ( 13.095eV) - 0.4687020E+00 ( 12.754eV) - 0.4604260E+00 ( 12.529eV) - 0.4520057E+00 ( 12.300eV) - 0.4482360E+00 ( 12.197eV) - 0.4380224E+00 ( 11.919eV) - 0.4192498E+00 ( 11.408eV) - 0.4165227E+00 ( 11.334eV) - 0.3898297E+00 ( 10.608eV) - 0.3636930E+00 ( 9.897eV) - 0.3559597E+00 ( 9.686eV) - 0.3386124E+00 ( 9.214eV) - 0.3324968E+00 ( 9.048eV) - 0.3220372E+00 ( 8.763eV) - 0.3040792E+00 ( 8.274eV) - 0.3010365E+00 ( 8.192eV) - 0.2925320E+00 ( 7.960eV) - 0.2854671E+00 ( 7.768eV) - 0.2646290E+00 ( 7.201eV) - 0.2351534E+00 ( 6.399eV) - 0.2169408E+00 ( 5.903eV) - 0.2076690E+00 ( 5.651eV) - 0.1789822E+00 ( 4.870eV) - 0.1758649E+00 ( 4.786eV) - 0.1682604E+00 ( 4.579eV) - 0.1239850E+00 ( 3.374eV) - -0.5937835E-01 ( -1.616eV) - -0.7256114E-01 ( -1.975eV) - -0.1212616E+00 ( -3.300eV) - -0.1377664E+00 ( -3.749eV) - -0.1456508E+00 ( -3.963eV) - -0.1748292E+00 ( -4.757eV) - -0.1785962E+00 ( -4.860eV) - -0.2229437E+00 ( -6.067eV) - -0.2484228E+00 ( -6.760eV) - -0.2755984E+00 ( -7.499eV) - -0.3019583E+00 ( -8.217eV) - -0.4060348E+00 ( -11.049eV) - - Total PSPW energy : -0.2088506902E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312772E+01 - main loop : 0.126876E+02 - epilogue : 0.363109E-01 - total : 0.158516E+02 - cputime/step: 0.147530E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.107213E+00 0.124667E-02 - dot products : 0.232525E+01 0.270378E-01 - geodesic : 0.232873E+01 0.270783E-01 - ffm_dgemm : 0.474903E+00 0.552213E-02 - fmf_dgemm : 0.184475E+01 0.214505E-01 - m_diagonalize : 0.452559E-01 0.526231E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308894E+00 0.359179E-02 - local pseudopotentials : 0.627995E-03 0.730226E-05 - non-local pseudopotentials : 0.291343E+01 0.338771E-01 - hartree potentials : 0.117245E-01 0.136331E-03 - ion-ion interaction : 0.119839E+01 0.139347E-01 - structure factors : 0.938373E-01 0.109113E-02 - phase factors : 0.607967E-04 0.706939E-06 - masking and packing : 0.455182E+00 0.529281E-02 - queue fft : 0.408646E+01 0.475170E-01 - queue fft (serial) : 0.221412E+01 0.257456E-01 - queue fft (message passing): 0.156058E+01 0.181463E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:36 2011 <<< - Line search: - step= 1.00 grad=-7.2D-03 hess=-1.3D-02 energy= -208.850690 mode=negative - new step= 2.00 predicted energy= -208.897338 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99976040838445 48.00000000000000 2.3959161555353603E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.197 0.600 > - a2=< -0.089 10.994 0.105 > - a3=< -1.289 0.341 9.697 > - reciprocal: b1=< 0.934 0.006 0.124 > - b2=< 0.019 0.572 -0.018 > - b3=< -0.058 -0.007 0.640 > - lattice: a= 6.676 b= 10.995 c= 9.788 - alpha= 87.400 beta= 92.469 gamma= 92.103 - omega= 716.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63398926 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088547302E+03 -0.42137E-04 0.38796E-02 - 20 -0.2088548059E+03 -0.58225E-06 0.23541E-05 - 30 -0.2088548070E+03 -0.96463E-08 0.33712E-07 - 40 -0.2088548071E+03 -0.95045E-09 0.34527E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088548071E+03 ( -0.99455E+01/ion) - total orbital energy: 0.2330227177E+02 ( 0.48546E+00/electron) - hartree energy : 0.4565419490E+02 ( 0.95113E+00/electron) - exc-corr energy : -0.5278396202E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2019741038E+03 ( -0.96178E+01/ion) - - kinetic (planewave) : 0.1491765186E+03 ( 0.31078E+01/electron) - V_local (planewave) : -0.1447327240E+03 ( -0.30153E+01/electron) - V_nl (planewave) : -0.4194730725E+01 ( -0.87390E-01/electron) - V_Coul (planewave) : 0.9130838980E+02 ( 0.19023E+01/electron) - V_xc. (planewave) : -0.6825518185E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8437939698E+00 - - orbital energies: - 0.6109867E+00 ( 16.626eV) - 0.6107841E+00 ( 16.620eV) - 0.6104369E+00 ( 16.611eV) - 0.5761479E+00 ( 15.678eV) - 0.5686138E+00 ( 15.473eV) - 0.5579226E+00 ( 15.182eV) - 0.5283198E+00 ( 14.376eV) - 0.5157184E+00 ( 14.034eV) - 0.4938330E+00 ( 13.438eV) - 0.4930262E+00 ( 13.416eV) - 0.4795615E+00 ( 13.050eV) - 0.4684983E+00 ( 12.749eV) - 0.4582604E+00 ( 12.470eV) - 0.4518491E+00 ( 12.296eV) - 0.4481380E+00 ( 12.195eV) - 0.4388473E+00 ( 11.942eV) - 0.4193020E+00 ( 11.410eV) - 0.4161964E+00 ( 11.325eV) - 0.3898952E+00 ( 10.610eV) - 0.3629769E+00 ( 9.877eV) - 0.3558726E+00 ( 9.684eV) - 0.3384150E+00 ( 9.209eV) - 0.3329580E+00 ( 9.060eV) - 0.3201398E+00 ( 8.712eV) - 0.3034674E+00 ( 8.258eV) - 0.3019340E+00 ( 8.216eV) - 0.2919123E+00 ( 7.943eV) - 0.2846231E+00 ( 7.745eV) - 0.2635422E+00 ( 7.171eV) - 0.2340232E+00 ( 6.368eV) - 0.2159515E+00 ( 5.876eV) - 0.2078010E+00 ( 5.655eV) - 0.1798966E+00 ( 4.895eV) - 0.1757855E+00 ( 4.783eV) - 0.1677598E+00 ( 4.565eV) - 0.1233965E+00 ( 3.358eV) - -0.5847373E-01 ( -1.591eV) - -0.7139929E-01 ( -1.943eV) - -0.1211367E+00 ( -3.296eV) - -0.1371978E+00 ( -3.733eV) - -0.1464672E+00 ( -3.986eV) - -0.1760836E+00 ( -4.792eV) - -0.1797684E+00 ( -4.892eV) - -0.2221407E+00 ( -6.045eV) - -0.2495024E+00 ( -6.789eV) - -0.2756285E+00 ( -7.500eV) - -0.3016457E+00 ( -8.208eV) - -0.4062133E+00 ( -11.054eV) - - Total PSPW energy : -0.2088548071E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311639E+01 - main loop : 0.124639E+02 - epilogue : 0.353370E-01 - total : 0.156156E+02 - cputime/step: 0.151998E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102678E+00 0.125217E-02 - dot products : 0.231272E+01 0.282039E-01 - geodesic : 0.228216E+01 0.278312E-01 - ffm_dgemm : 0.455087E+00 0.554984E-02 - fmf_dgemm : 0.184485E+01 0.224982E-01 - m_diagonalize : 0.431809E-01 0.526597E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293420E+00 0.357829E-02 - local pseudopotentials : 0.574112E-03 0.700137E-05 - non-local pseudopotentials : 0.302978E+01 0.369486E-01 - hartree potentials : 0.113566E-01 0.138495E-03 - ion-ion interaction : 0.119905E+01 0.146226E-01 - structure factors : 0.951788E-01 0.116072E-02 - phase factors : 0.650883E-04 0.793759E-06 - masking and packing : 0.411840E+00 0.502244E-02 - queue fft : 0.385229E+01 0.469792E-01 - queue fft (serial) : 0.210158E+01 0.256291E-01 - queue fft (message passing): 0.145651E+01 0.177623E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:52 2011 <<< - - -------- - Step 100 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17765211 5.07974970 3.38179357 - 2 Si 14.0000 4.09100646 6.05887648 7.02000097 - 3 Si 14.0000 1.15091693 9.87118952 4.34140824 - 4 Si 14.0000 4.11774164 1.26743666 6.06038630 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80862467 7.98029020 8.90422959 - 7 Mg 12.0000 4.46003390 3.15833598 1.49756495 - 8 O 8.0000 0.61982539 8.30090205 1.84804748 - 9 O 8.0000 4.64883317 2.83772413 8.55374706 - 10 O 8.0000 3.52326245 6.93402184 4.06656362 - 11 O 8.0000 1.74539611 4.20460434 6.33523092 - 12 O 8.0000 1.57107621 4.49149614 0.52751978 - 13 O 8.0000 3.69758236 6.64713004 9.87427476 - 14 O 8.0000 1.85121476 1.44821156 2.60779075 - 15 O 8.0000 3.41744380 9.69041462 7.79400379 - 16 O 8.0000 4.78010697 10.54813320 3.71500490 - 17 O 8.0000 0.48855160 0.59049298 6.68678964 - 18 O 8.0000 0.04621043 7.49588453 5.80522964 - 19 O 8.0000 5.22244814 3.64274166 4.59656490 - 20 H 1.0000 4.93483076 7.39579749 2.70032169 - 21 H 1.0000 0.33382781 3.74282869 7.70147285 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.646 -0.197 0.600 > - a2=< -0.089 10.994 0.105 > - a3=< -1.289 0.341 9.697 > - a= 6.676 b= 10.995 c= 9.788 - alpha= 87.400 beta= 92.469 gamma= 92.103 - omega= 716.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.006 0.124 > - b2=< 0.019 0.572 -0.018 > - b3=< -0.058 -0.007 0.640 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:52 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.197 0.600 > - a2=< -0.089 10.994 0.105 > - a3=< -1.289 0.341 9.697 > - reciprocal: b1=< 0.934 0.006 0.124 > - b2=< 0.019 0.572 -0.018 > - b3=< -0.058 -0.007 0.640 > - lattice: a= 6.676 b= 10.995 c= 9.788 - alpha= 87.400 beta= 92.469 gamma= 92.103 - omega= 716.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63398926 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:54:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088548071E+03 -0.38511E-09 0.40794E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:54:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088548071E+03 ( -0.99455E+01/ion) - total orbital energy: 0.2330227126E+02 ( 0.48546E+00/electron) - hartree energy : 0.4565419434E+02 ( 0.95113E+00/electron) - exc-corr energy : -0.5278396187E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2019741038E+03 ( -0.96178E+01/ion) - - kinetic (planewave) : 0.1491765154E+03 ( 0.31078E+01/electron) - V_local (planewave) : -0.1447327218E+03 ( -0.30153E+01/electron) - V_nl (planewave) : -0.4194729327E+01 ( -0.87390E-01/electron) - V_Coul (planewave) : 0.9130838868E+02 ( 0.19023E+01/electron) - V_xc. (planewave) : -0.6825518165E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8437939699E+00 - - orbital energies: - 0.6109867E+00 ( 16.626eV) - 0.6107841E+00 ( 16.620eV) - 0.6104369E+00 ( 16.611eV) - 0.5761479E+00 ( 15.678eV) - 0.5686138E+00 ( 15.473eV) - 0.5579226E+00 ( 15.182eV) - 0.5283198E+00 ( 14.376eV) - 0.5157184E+00 ( 14.034eV) - 0.4938329E+00 ( 13.438eV) - 0.4930262E+00 ( 13.416eV) - 0.4795615E+00 ( 13.050eV) - 0.4684983E+00 ( 12.749eV) - 0.4582604E+00 ( 12.470eV) - 0.4518491E+00 ( 12.296eV) - 0.4481380E+00 ( 12.195eV) - 0.4388473E+00 ( 11.942eV) - 0.4193020E+00 ( 11.410eV) - 0.4161964E+00 ( 11.325eV) - 0.3898952E+00 ( 10.610eV) - 0.3629769E+00 ( 9.877eV) - 0.3558726E+00 ( 9.684eV) - 0.3384150E+00 ( 9.209eV) - 0.3329580E+00 ( 9.060eV) - 0.3201398E+00 ( 8.712eV) - 0.3034674E+00 ( 8.258eV) - 0.3019340E+00 ( 8.216eV) - 0.2919123E+00 ( 7.943eV) - 0.2846231E+00 ( 7.745eV) - 0.2635422E+00 ( 7.171eV) - 0.2340232E+00 ( 6.368eV) - 0.2159515E+00 ( 5.876eV) - 0.2078010E+00 ( 5.655eV) - 0.1798966E+00 ( 4.895eV) - 0.1757855E+00 ( 4.783eV) - 0.1677598E+00 ( 4.565eV) - 0.1233965E+00 ( 3.358eV) - -0.5847372E-01 ( -1.591eV) - -0.7139928E-01 ( -1.943eV) - -0.1211367E+00 ( -3.296eV) - -0.1371978E+00 ( -3.733eV) - -0.1464672E+00 ( -3.986eV) - -0.1760836E+00 ( -4.792eV) - -0.1797684E+00 ( -4.892eV) - -0.2221407E+00 ( -6.045eV) - -0.2495024E+00 ( -6.789eV) - -0.2756285E+00 ( -7.500eV) - -0.3016457E+00 ( -8.208eV) - -0.4062133E+00 ( -11.054eV) - - Total PSPW energy : -0.2088548071E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.01097 0.00383 -0.01350 ) - 2 Si ( -0.01097 -0.00383 0.01350 ) - 3 Si ( 0.00290 0.00100 -0.00822 ) - 4 Si ( -0.00290 -0.00100 0.00822 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00503 0.00269 -0.00346 ) - 7 Mg ( 0.00503 -0.00269 0.00346 ) - 8 O ( 0.01753 0.00959 -0.00103 ) - 9 O ( -0.01753 -0.00959 0.00103 ) - 10 O ( -0.00366 -0.00218 0.01024 ) - 11 O ( 0.00366 0.00218 -0.01024 ) - 12 O ( -0.00047 0.01582 0.02164 ) - 13 O ( 0.00047 -0.01582 -0.02164 ) - 14 O ( -0.00394 -0.00399 0.00022 ) - 15 O ( 0.00394 0.00399 -0.00022 ) - 16 O ( -0.02296 0.01117 0.04792 ) - 17 O ( 0.02296 -0.01117 -0.04792 ) - 18 O ( -0.01318 0.00395 0.02383 ) - 19 O ( 0.01318 -0.00395 -0.02383 ) - 20 H ( -0.00146 0.00267 -0.00662 ) - 21 H ( 0.00146 -0.00267 0.00662 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.104602E+00 - |F|/nion = 0.498105E-02 - max|Fatom|= 0.542966E-01 ( 2.792eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00218 0.03308 -0.00295 ) - ( 0.05337 -0.01862 -0.00524 ) - ( 0.00174 -0.00278 0.02972 ) - =================================================== - |S| = 0.72277E-01 - pressure = 0.297E-02 au - = 0.875E+00 Mbar - = 0.875E+02 GPa - = 0.863E+06 atm - - - dE/da = -0.00359 - dE/db = -0.01891 - dE/dc = 0.02965 - dE/dalpha = 0.06117 - dE/dbeta = -0.00928 - dE/dgamma = -0.35545 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225442E+00 - main loop : 0.563612E+01 - epilogue : 0.405409E-01 - total : 0.590210E+01 - cputime/step: 0.140903E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.336280E-01 0.840700E-02 - dot products : 0.336292E+00 0.840731E-01 - geodesic : 0.464890E-01 0.116223E-01 - ffm_dgemm : 0.138640E-01 0.346601E-02 - fmf_dgemm : 0.427418E-01 0.106854E-01 - m_diagonalize : 0.244093E-02 0.610232E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142932E-01 0.357330E-02 - local pseudopotentials : 0.452232E-02 0.113058E-02 - non-local pseudopotentials : 0.557095E+00 0.139274E+00 - hartree potentials : 0.625610E-03 0.156403E-03 - ion-ion interaction : 0.126260E+01 0.315650E+00 - structure factors : 0.334084E-01 0.835210E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.470526E-01 0.117632E-01 - queue fft : 0.187803E+00 0.469507E-01 - queue fft (serial) : 0.102806E+00 0.257015E-01 - queue fft (message passing): 0.704587E-01 0.176147E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:54:58 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 100 -208.85480706 -2.4D-02 0.49806 0.11913 0.02696 0.20785 7458.1 - - - Forcing step in negative mode 1 eval=-1.4D+01 grad= 2.8D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:54:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991400652157 48.00000000000000 8.5993478428747494E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.196 beta= 92.491 gamma= 92.354 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405295 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088568292E+03 -0.26286E-04 0.28203E-02 - 20 -0.2088568792E+03 -0.46561E-06 0.17292E-05 - 30 -0.2088568802E+03 -0.81133E-08 0.21266E-07 - 40 -0.2088568802E+03 -0.90540E-09 0.34805E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088568802E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327997687E+02 ( 0.48500E+00/electron) - hartree energy : 0.4560968641E+02 ( 0.95020E+00/electron) - exc-corr energy : -0.5279666714E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020020504E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492413009E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447023592E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4206790726E+01 ( -0.87641E-01/electron) - V_Coul (planewave) : 0.9121937282E+02 ( 0.19004E+01/electron) - V_xc. (planewave) : -0.6827154692E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440111637E+00 - - orbital energies: - 0.6107772E+00 ( 16.620eV) - 0.6100156E+00 ( 16.600eV) - 0.6094137E+00 ( 16.583eV) - 0.5756741E+00 ( 15.665eV) - 0.5680868E+00 ( 15.459eV) - 0.5572009E+00 ( 15.162eV) - 0.5283900E+00 ( 14.378eV) - 0.5148715E+00 ( 14.010eV) - 0.4942266E+00 ( 13.449eV) - 0.4926482E+00 ( 13.406eV) - 0.4784092E+00 ( 13.018eV) - 0.4681604E+00 ( 12.739eV) - 0.4579295E+00 ( 12.461eV) - 0.4510170E+00 ( 12.273eV) - 0.4483791E+00 ( 12.201eV) - 0.4394776E+00 ( 11.959eV) - 0.4189180E+00 ( 11.399eV) - 0.4159370E+00 ( 11.318eV) - 0.3900386E+00 ( 10.614eV) - 0.3624930E+00 ( 9.864eV) - 0.3546346E+00 ( 9.650eV) - 0.3384592E+00 ( 9.210eV) - 0.3331839E+00 ( 9.066eV) - 0.3200920E+00 ( 8.710eV) - 0.3034083E+00 ( 8.256eV) - 0.3032158E+00 ( 8.251eV) - 0.2906058E+00 ( 7.908eV) - 0.2845869E+00 ( 7.744eV) - 0.2631687E+00 ( 7.161eV) - 0.2341573E+00 ( 6.372eV) - 0.2157587E+00 ( 5.871eV) - 0.2074131E+00 ( 5.644eV) - 0.1812486E+00 ( 4.932eV) - 0.1748176E+00 ( 4.757eV) - 0.1682372E+00 ( 4.578eV) - 0.1240152E+00 ( 3.375eV) - -0.5883299E-01 ( -1.601eV) - -0.7237239E-01 ( -1.969eV) - -0.1216702E+00 ( -3.311eV) - -0.1375391E+00 ( -3.743eV) - -0.1475002E+00 ( -4.014eV) - -0.1767327E+00 ( -4.809eV) - -0.1796009E+00 ( -4.887eV) - -0.2221837E+00 ( -6.046eV) - -0.2490138E+00 ( -6.776eV) - -0.2762077E+00 ( -7.516eV) - -0.3016811E+00 ( -8.209eV) - -0.4057438E+00 ( -11.041eV) - - Total PSPW energy : -0.2088568802E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318091E+01 - main loop : 0.125754E+02 - epilogue : 0.373411E-01 - total : 0.157937E+02 - cputime/step: 0.149708E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104607E+00 0.124532E-02 - dot products : 0.232547E+01 0.276842E-01 - geodesic : 0.226853E+01 0.270063E-01 - ffm_dgemm : 0.463023E+00 0.551218E-02 - fmf_dgemm : 0.181399E+01 0.215951E-01 - m_diagonalize : 0.431471E-01 0.513656E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.301233E+00 0.358611E-02 - local pseudopotentials : 0.688791E-03 0.819990E-05 - non-local pseudopotentials : 0.298544E+01 0.355409E-01 - hartree potentials : 0.119219E-01 0.141927E-03 - ion-ion interaction : 0.120192E+01 0.143086E-01 - structure factors : 0.938778E-01 0.111759E-02 - phase factors : 0.548363E-04 0.652813E-06 - masking and packing : 0.442298E+00 0.526545E-02 - queue fft : 0.398313E+01 0.474183E-01 - queue fft (serial) : 0.215865E+01 0.256982E-01 - queue fft (message passing): 0.152665E+01 0.181744E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:14 2011 <<< - Line search: - step= 1.00 grad=-3.7D-03 hess= 1.6D-03 energy= -208.856880 mode=downhill - new step= 1.15 predicted energy= -208.856918 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990670927551 48.00000000000000 9.3290724485939336E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.227 0.599 > - a2=< -0.096 11.004 0.107 > - a3=< -1.287 0.379 9.686 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.020 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.779 - alpha= 87.165 beta= 92.495 gamma= 92.393 - omega= 716.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63406446 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088368398E+03 -0.99926E-06 0.10050E-03 - 20 -0.2088368417E+03 -0.15776E-07 0.49649E-07 - 30 -0.2088368417E+03 -0.90942E-09 0.59823E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088368417E+03 ( -0.99446E+01/ion) - total orbital energy: 0.2328037994E+02 ( 0.48501E+00/electron) - hartree energy : 0.4558520458E+02 ( 0.94969E+00/electron) - exc-corr energy : -0.5279448324E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020061147E+03 ( -0.96193E+01/ion) - - kinetic (planewave) : 0.1492015924E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446401036E+03 ( -0.30133E+01/electron) - V_nl (planewave) : -0.4182937033E+01 ( -0.87145E-01/electron) - V_Coul (planewave) : 0.9117040916E+02 ( 0.18994E+01/electron) - V_xc. (planewave) : -0.6826858091E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439669472E+00 - - orbital energies: - 0.6110891E+00 ( 16.629eV) - 0.6097122E+00 ( 16.591eV) - 0.6094702E+00 ( 16.585eV) - 0.5759397E+00 ( 15.672eV) - 0.5680914E+00 ( 15.459eV) - 0.5578632E+00 ( 15.180eV) - 0.5284743E+00 ( 14.381eV) - 0.5152014E+00 ( 14.019eV) - 0.4941385E+00 ( 13.446eV) - 0.4923381E+00 ( 13.397eV) - 0.4782837E+00 ( 13.015eV) - 0.4681821E+00 ( 12.740eV) - 0.4579694E+00 ( 12.462eV) - 0.4509091E+00 ( 12.270eV) - 0.4483851E+00 ( 12.201eV) - 0.4400475E+00 ( 11.974eV) - 0.4190039E+00 ( 11.402eV) - 0.4158044E+00 ( 11.315eV) - 0.3899265E+00 ( 10.611eV) - 0.3624484E+00 ( 9.863eV) - 0.3543362E+00 ( 9.642eV) - 0.3386862E+00 ( 9.216eV) - 0.3334042E+00 ( 9.072eV) - 0.3202292E+00 ( 8.714eV) - 0.3036930E+00 ( 8.264eV) - 0.3034974E+00 ( 8.259eV) - 0.2902776E+00 ( 7.899eV) - 0.2845506E+00 ( 7.743eV) - 0.2630270E+00 ( 7.157eV) - 0.2340105E+00 ( 6.368eV) - 0.2159071E+00 ( 5.875eV) - 0.2075599E+00 ( 5.648eV) - 0.1814919E+00 ( 4.939eV) - 0.1750387E+00 ( 4.763eV) - 0.1682556E+00 ( 4.579eV) - 0.1243114E+00 ( 3.383eV) - -0.5897918E-01 ( -1.605eV) - -0.7259713E-01 ( -1.975eV) - -0.1219176E+00 ( -3.318eV) - -0.1378107E+00 ( -3.750eV) - -0.1478357E+00 ( -4.023eV) - -0.1770028E+00 ( -4.817eV) - -0.1797113E+00 ( -4.890eV) - -0.2223446E+00 ( -6.050eV) - -0.2490578E+00 ( -6.777eV) - -0.2764300E+00 ( -7.522eV) - -0.3018660E+00 ( -8.214eV) - -0.4058118E+00 ( -11.043eV) - - Total PSPW energy : -0.2088368417E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311993E+01 - main loop : 0.944771E+01 - epilogue : 0.411010E-01 - total : 0.126087E+02 - cputime/step: 0.149964E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.780764E-01 0.123931E-02 - dot products : 0.174021E+01 0.276224E-01 - geodesic : 0.168986E+01 0.268231E-01 - ffm_dgemm : 0.338675E+00 0.537580E-02 - fmf_dgemm : 0.136909E+01 0.217316E-01 - m_diagonalize : 0.327008E-01 0.519060E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.225387E+00 0.357757E-02 - local pseudopotentials : 0.584126E-03 0.927183E-05 - non-local pseudopotentials : 0.225942E+01 0.358638E-01 - hartree potentials : 0.885606E-02 0.140572E-03 - ion-ion interaction : 0.902950E+00 0.143325E-01 - structure factors : 0.718462E-01 0.114042E-02 - phase factors : 0.641346E-04 0.101801E-05 - masking and packing : 0.322141E+00 0.511335E-02 - queue fft : 0.297174E+01 0.471705E-01 - queue fft (serial) : 0.161674E+01 0.256625E-01 - queue fft (message passing): 0.112665E+01 0.178834E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:26 2011 <<< -warning: line search expected E= -208.856918 found E= -208.836842 Backtracking to alpha= 1.00 - - -------- - Step 101 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17856242 5.08724760 3.37393556 - 2 Si 14.0000 4.08541155 6.06619685 7.01926346 - 3 Si 14.0000 1.13624622 9.88951189 4.32788105 - 4 Si 14.0000 4.12772775 1.26393256 6.06531797 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79873721 8.00951671 8.89805775 - 7 Mg 12.0000 4.46523676 3.14392774 1.49514126 - 8 O 8.0000 0.60787445 8.31109338 1.84568735 - 9 O 8.0000 4.65609952 2.84235107 8.54751166 - 10 O 8.0000 3.51848004 6.93011998 4.06267777 - 11 O 8.0000 1.74549393 4.22332447 6.33052124 - 12 O 8.0000 1.57162885 4.49816674 0.53032621 - 13 O 8.0000 3.69234512 6.65527771 9.86287280 - 14 O 8.0000 1.85188876 1.44714604 2.59692422 - 15 O 8.0000 3.41208520 9.70629841 7.79627479 - 16 O 8.0000 4.77156143 10.55147685 3.71755689 - 17 O 8.0000 0.49241254 0.60196761 6.67564212 - 18 O 8.0000 0.04082714 7.52257579 5.79865383 - 19 O 8.0000 5.22314683 3.63086867 4.59454518 - 20 H 1.0000 4.91013720 7.40677087 2.69919419 - 21 H 1.0000 0.35383677 3.74667359 7.69400482 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - a= 6.677 b= 11.003 c= 9.780 - alpha= 87.196 beta= 92.491 gamma= 92.354 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.196 beta= 92.491 gamma= 92.354 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405295 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088568780E+03 -0.11306E-05 0.10099E-03 - 20 -0.2088568802E+03 -0.17783E-07 0.61206E-07 - 30 -0.2088568802E+03 -0.68196E-09 0.75802E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:55:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088568802E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327997031E+02 ( 0.48500E+00/electron) - hartree energy : 0.4560967906E+02 ( 0.95020E+00/electron) - exc-corr energy : -0.5279666525E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020020504E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492412856E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447023479E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4206781238E+01 ( -0.87641E-01/electron) - V_Coul (planewave) : 0.9121935812E+02 ( 0.19004E+01/electron) - V_xc. (planewave) : -0.6827154424E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440111916E+00 - - orbital energies: - 0.6107766E+00 ( 16.620eV) - 0.6100155E+00 ( 16.599eV) - 0.6094134E+00 ( 16.583eV) - 0.5756738E+00 ( 15.665eV) - 0.5680866E+00 ( 15.459eV) - 0.5572011E+00 ( 15.162eV) - 0.5283899E+00 ( 14.378eV) - 0.5148718E+00 ( 14.010eV) - 0.4942263E+00 ( 13.449eV) - 0.4926479E+00 ( 13.406eV) - 0.4784090E+00 ( 13.018eV) - 0.4681603E+00 ( 12.739eV) - 0.4579296E+00 ( 12.461eV) - 0.4510168E+00 ( 12.273eV) - 0.4483792E+00 ( 12.201eV) - 0.4394771E+00 ( 11.959eV) - 0.4189179E+00 ( 11.399eV) - 0.4159369E+00 ( 11.318eV) - 0.3900385E+00 ( 10.614eV) - 0.3624930E+00 ( 9.864eV) - 0.3546343E+00 ( 9.650eV) - 0.3384591E+00 ( 9.210eV) - 0.3331836E+00 ( 9.066eV) - 0.3200921E+00 ( 8.710eV) - 0.3034086E+00 ( 8.256eV) - 0.3032156E+00 ( 8.251eV) - 0.2906059E+00 ( 7.908eV) - 0.2845871E+00 ( 7.744eV) - 0.2631685E+00 ( 7.161eV) - 0.2341575E+00 ( 6.372eV) - 0.2157590E+00 ( 5.871eV) - 0.2074132E+00 ( 5.644eV) - 0.1812483E+00 ( 4.932eV) - 0.1748179E+00 ( 4.757eV) - 0.1682374E+00 ( 4.578eV) - 0.1240153E+00 ( 3.375eV) - -0.5883308E-01 ( -1.601eV) - -0.7237218E-01 ( -1.969eV) - -0.1216704E+00 ( -3.311eV) - -0.1375397E+00 ( -3.743eV) - -0.1475007E+00 ( -4.014eV) - -0.1767327E+00 ( -4.809eV) - -0.1796006E+00 ( -4.887eV) - -0.2221842E+00 ( -6.046eV) - -0.2490133E+00 ( -6.776eV) - -0.2762075E+00 ( -7.516eV) - -0.3016813E+00 ( -8.209eV) - -0.4057436E+00 ( -11.041eV) - - Total PSPW energy : -0.2088568802E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00808 0.00240 -0.01078 ) - 2 Si ( -0.00808 -0.00240 0.01078 ) - 3 Si ( 0.00316 -0.00037 -0.00491 ) - 4 Si ( -0.00316 0.00037 0.00491 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00314 0.00252 -0.00413 ) - 7 Mg ( 0.00314 -0.00252 0.00413 ) - 8 O ( 0.01293 0.00491 -0.00022 ) - 9 O ( -0.01293 -0.00491 0.00022 ) - 10 O ( -0.00034 0.00507 0.01214 ) - 11 O ( 0.00034 -0.00507 -0.01214 ) - 12 O ( -0.00855 -0.00213 0.02235 ) - 13 O ( 0.00855 0.00213 -0.02235 ) - 14 O ( -0.00421 0.00242 0.00400 ) - 15 O ( 0.00421 -0.00242 -0.00400 ) - 16 O ( -0.01551 0.01165 0.04696 ) - 17 O ( 0.01551 -0.01165 -0.04696 ) - 18 O ( -0.01053 0.00373 0.01780 ) - 19 O ( 0.01053 -0.00373 -0.01780 ) - 20 H ( -0.00134 0.00104 -0.00558 ) - 21 H ( 0.00134 -0.00104 0.00558 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.926649E-01 - |F|/nion = 0.441262E-02 - max|Fatom|= 0.508112E-01 ( 2.613eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00152 0.02979 -0.00259 ) - ( 0.04863 -0.02115 -0.00149 ) - ( 0.00107 0.00036 0.02326 ) - =================================================== - |S| = 0.65220E-01 - pressure = 0.196E-03 au - = 0.578E-01 Mbar - = 0.578E+01 GPa - = 0.570E+05 atm - - - dE/da = -0.00304 - dE/db = -0.02140 - dE/dc = 0.02332 - dE/dalpha = 0.02316 - dE/dbeta = -0.00464 - dE/dgamma = -0.32408 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310516E+01 - main loop : 0.144860E+02 - epilogue : 0.373969E-01 - total : 0.176286E+02 - cputime/step: 0.222861E+00 ( 65 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.108701E+00 0.167233E-02 - dot products : 0.208062E+01 0.320096E-01 - geodesic : 0.183319E+01 0.282030E-01 - ffm_dgemm : 0.352719E+00 0.542645E-02 - fmf_dgemm : 0.139446E+01 0.214533E-01 - m_diagonalize : 0.337605E-01 0.519393E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.235279E+00 0.361967E-02 - local pseudopotentials : 0.477529E-02 0.734659E-04 - non-local pseudopotentials : 0.266261E+01 0.409632E-01 - hartree potentials : 0.955319E-02 0.146972E-03 - ion-ion interaction : 0.186220E+01 0.286492E-01 - structure factors : 0.892482E-01 0.137305E-02 - phase factors : 0.498295E-04 0.766607E-06 - masking and packing : 0.344708E+00 0.530320E-02 - queue fft : 0.305164E+01 0.469484E-01 - queue fft (serial) : 0.166010E+01 0.255400E-01 - queue fft (message passing): 0.115728E+01 0.178043E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:55:44 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 101 -208.85688019 -2.1D-03 0.47930 0.10620 0.00523 0.03266 7504.2 - - - Forcing step in negative mode 1 eval=-2.1D+01 grad= 1.7D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:55:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99968004277418 48.00000000000000 3.1995722581967811E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.286 0.597 > - a2=< -0.102 11.014 0.106 > - a3=< -1.287 0.386 9.678 > - reciprocal: b1=< 0.935 0.007 0.124 > - b2=< 0.026 0.571 -0.019 > - b3=< -0.058 -0.007 0.642 > - lattice: a= 6.680 b= 11.015 c= 9.771 - alpha= 87.115 beta= 92.532 gamma= 92.935 - omega= 716.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63420390 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:55:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088454440E+03 -0.45794E-04 0.40262E-02 - 20 -0.2088455333E+03 -0.81974E-06 0.37488E-05 - 30 -0.2088455350E+03 -0.15306E-07 0.35153E-07 - 40 -0.2088455351E+03 -0.90414E-09 0.55587E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088455351E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2323418294E+02 ( 0.48405E+00/electron) - hartree energy : 0.4555824837E+02 ( 0.94913E+00/electron) - exc-corr energy : -0.5280733797E+02 ( -0.11002E+01/electron) - ion-ion energy : -0.2019995772E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492772195E+03 ( 0.31099E+01/electron) - V_local (planewave) : -0.1446751533E+03 ( -0.30141E+01/electron) - V_nl (planewave) : -0.4198934453E+01 ( -0.87478E-01/electron) - V_Coul (planewave) : 0.9111649674E+02 ( 0.18983E+01/electron) - V_xc. (planewave) : -0.6828544558E+02 ( -0.14226E+01/electron) - Virial Coefficient : -0.8443554682E+00 - - orbital energies: - 0.6111973E+00 ( 16.632eV) - 0.6067109E+00 ( 16.510eV) - 0.6065095E+00 ( 16.504eV) - 0.5732008E+00 ( 15.598eV) - 0.5674235E+00 ( 15.441eV) - 0.5577438E+00 ( 15.177eV) - 0.5296563E+00 ( 14.413eV) - 0.5135911E+00 ( 13.976eV) - 0.4947891E+00 ( 13.464eV) - 0.4916875E+00 ( 13.380eV) - 0.4763828E+00 ( 12.963eV) - 0.4680877E+00 ( 12.737eV) - 0.4572917E+00 ( 12.444eV) - 0.4489904E+00 ( 12.218eV) - 0.4484434E+00 ( 12.203eV) - 0.4407451E+00 ( 11.993eV) - 0.4171825E+00 ( 11.352eV) - 0.4166410E+00 ( 11.337eV) - 0.3897147E+00 ( 10.605eV) - 0.3614863E+00 ( 9.837eV) - 0.3530411E+00 ( 9.607eV) - 0.3385574E+00 ( 9.213eV) - 0.3333422E+00 ( 9.071eV) - 0.3205979E+00 ( 8.724eV) - 0.3043200E+00 ( 8.281eV) - 0.3042916E+00 ( 8.280eV) - 0.2880434E+00 ( 7.838eV) - 0.2846032E+00 ( 7.745eV) - 0.2622879E+00 ( 7.137eV) - 0.2343650E+00 ( 6.377eV) - 0.2157011E+00 ( 5.870eV) - 0.2069952E+00 ( 5.633eV) - 0.1823014E+00 ( 4.961eV) - 0.1742749E+00 ( 4.742eV) - 0.1685489E+00 ( 4.586eV) - 0.1258756E+00 ( 3.425eV) - -0.6025401E-01 ( -1.640eV) - -0.7421965E-01 ( -2.020eV) - -0.1230867E+00 ( -3.349eV) - -0.1387483E+00 ( -3.776eV) - -0.1491558E+00 ( -4.059eV) - -0.1779571E+00 ( -4.842eV) - -0.1787979E+00 ( -4.865eV) - -0.2229551E+00 ( -6.067eV) - -0.2485641E+00 ( -6.764eV) - -0.2767205E+00 ( -7.530eV) - -0.3019897E+00 ( -8.218eV) - -0.4050819E+00 ( -11.023eV) - - Total PSPW energy : -0.2088455351E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313406E+01 - main loop : 0.128959E+02 - epilogue : 0.368850E-01 - total : 0.160668E+02 - cputime/step: 0.149952E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.108243E+00 0.125864E-02 - dot products : 0.238699E+01 0.277557E-01 - geodesic : 0.242751E+01 0.282269E-01 - ffm_dgemm : 0.479218E+00 0.557230E-02 - fmf_dgemm : 0.188495E+01 0.219180E-01 - m_diagonalize : 0.444992E-01 0.517432E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308270E+00 0.358453E-02 - local pseudopotentials : 0.670195E-03 0.779296E-05 - non-local pseudopotentials : 0.298617E+01 0.347229E-01 - hartree potentials : 0.115938E-01 0.134812E-03 - ion-ion interaction : 0.120162E+01 0.139723E-01 - structure factors : 0.939224E-01 0.109212E-02 - phase factors : 0.498295E-04 0.579413E-06 - masking and packing : 0.459581E+00 0.534397E-02 - queue fft : 0.411023E+01 0.477933E-01 - queue fft (serial) : 0.221775E+01 0.257878E-01 - queue fft (message passing): 0.158836E+01 0.184693E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:00 2011 <<< - Line search: - step= 1.00 grad=-5.1D-03 hess= 1.6D-02 energy= -208.845535 mode=bracket - new step= 0.16 predicted energy= -208.857276 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967421118372 48.00000000000001 3.2578881627642886E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.233 0.599 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.376 9.686 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.779 - alpha= 87.183 beta= 92.497 gamma= 92.444 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63407028 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088356198E+03 -0.31943E-04 0.28728E-02 - 20 -0.2088356827E+03 -0.56907E-06 0.27245E-05 - 30 -0.2088356839E+03 -0.10780E-07 0.25133E-07 - 40 -0.2088356839E+03 -0.97201E-09 0.36581E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088356839E+03 ( -0.99446E+01/ion) - total orbital energy: 0.2327613640E+02 ( 0.48492E+00/electron) - hartree energy : 0.4558376331E+02 ( 0.94966E+00/electron) - exc-corr energy : -0.5279413115E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020020764E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1491962876E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1446407768E+03 ( -0.30133E+01/electron) - V_nl (planewave) : -0.4178750429E+01 ( -0.87057E-01/electron) - V_Coul (planewave) : 0.9116752662E+02 ( 0.18993E+01/electron) - V_xc. (planewave) : -0.6826815059E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439898420E+00 - - orbital energies: - 0.6109912E+00 ( 16.626eV) - 0.6095342E+00 ( 16.586eV) - 0.6093032E+00 ( 16.580eV) - 0.5756801E+00 ( 15.665eV) - 0.5680350E+00 ( 15.457eV) - 0.5579745E+00 ( 15.183eV) - 0.5286459E+00 ( 14.385eV) - 0.5151267E+00 ( 14.017eV) - 0.4941033E+00 ( 13.445eV) - 0.4922518E+00 ( 13.395eV) - 0.4781126E+00 ( 13.010eV) - 0.4681765E+00 ( 12.740eV) - 0.4579081E+00 ( 12.460eV) - 0.4505969E+00 ( 12.261eV) - 0.4483834E+00 ( 12.201eV) - 0.4400575E+00 ( 11.975eV) - 0.4187842E+00 ( 11.396eV) - 0.4159184E+00 ( 11.318eV) - 0.3898815E+00 ( 10.609eV) - 0.3623605E+00 ( 9.860eV) - 0.3543251E+00 ( 9.642eV) - 0.3387147E+00 ( 9.217eV) - 0.3333769E+00 ( 9.072eV) - 0.3203258E+00 ( 8.717eV) - 0.3038044E+00 ( 8.267eV) - 0.3034041E+00 ( 8.256eV) - 0.2900923E+00 ( 7.894eV) - 0.2845837E+00 ( 7.744eV) - 0.2629426E+00 ( 7.155eV) - 0.2340524E+00 ( 6.369eV) - 0.2159427E+00 ( 5.876eV) - 0.2075194E+00 ( 5.647eV) - 0.1814394E+00 ( 4.937eV) - 0.1750403E+00 ( 4.763eV) - 0.1682365E+00 ( 4.578eV) - 0.1245979E+00 ( 3.391eV) - -0.5917799E-01 ( -1.610eV) - -0.7277092E-01 ( -1.980eV) - -0.1220739E+00 ( -3.322eV) - -0.1379331E+00 ( -3.753eV) - -0.1479381E+00 ( -4.026eV) - -0.1770817E+00 ( -4.819eV) - -0.1795997E+00 ( -4.887eV) - -0.2224616E+00 ( -6.054eV) - -0.2490643E+00 ( -6.777eV) - -0.2764192E+00 ( -7.522eV) - -0.3018806E+00 ( -8.215eV) - -0.4057542E+00 ( -11.041eV) - - Total PSPW energy : -0.2088356839E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312469E+01 - main loop : 0.121035E+02 - epilogue : 0.366721E-01 - total : 0.152648E+02 - cputime/step: 0.149426E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.993693E-01 0.122678E-02 - dot products : 0.225434E+01 0.278314E-01 - geodesic : 0.220969E+01 0.272802E-01 - ffm_dgemm : 0.450075E+00 0.555649E-02 - fmf_dgemm : 0.173740E+01 0.214494E-01 - m_diagonalize : 0.425477E-01 0.525280E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.289899E+00 0.357900E-02 - local pseudopotentials : 0.657082E-03 0.811212E-05 - non-local pseudopotentials : 0.284546E+01 0.351291E-01 - hartree potentials : 0.114706E-01 0.141612E-03 - ion-ion interaction : 0.120103E+01 0.148276E-01 - structure factors : 0.940502E-01 0.116111E-02 - phase factors : 0.610352E-04 0.753520E-06 - masking and packing : 0.403547E+00 0.498207E-02 - queue fft : 0.377090E+01 0.465543E-01 - queue fft (serial) : 0.206453E+01 0.254881E-01 - queue fft (message passing): 0.141072E+01 0.174164E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.225 0.599 > - a2=< -0.095 11.003 0.106 > - a3=< -1.287 0.374 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.193 beta= 92.493 gamma= 92.377 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405708 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088431775E+03 -0.78533E-06 0.65288E-04 - 20 -0.2088431789E+03 -0.13548E-07 0.56353E-07 - 30 -0.2088431790E+03 -0.75451E-09 0.57752E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088431790E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328095408E+02 ( 0.48502E+00/electron) - hartree energy : 0.4559613867E+02 ( 0.94992E+00/electron) - exc-corr energy : -0.5279420806E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020020710E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492097747E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1446624455E+03 ( -0.30138E+01/electron) - V_nl (planewave) : -0.4190367744E+01 ( -0.87299E-01/electron) - V_Coul (planewave) : 0.9119227734E+02 ( 0.18998E+01/electron) - V_xc. (planewave) : -0.6826828473E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439716559E+00 - - orbital energies: - 0.6110810E+00 ( 16.628eV) - 0.6098820E+00 ( 16.596eV) - 0.6095096E+00 ( 16.586eV) - 0.5758054E+00 ( 15.669eV) - 0.5681588E+00 ( 15.461eV) - 0.5578694E+00 ( 15.181eV) - 0.5284670E+00 ( 14.380eV) - 0.5152238E+00 ( 14.020eV) - 0.4939838E+00 ( 13.442eV) - 0.4924141E+00 ( 13.399eV) - 0.4782662E+00 ( 13.014eV) - 0.4681477E+00 ( 12.739eV) - 0.4580242E+00 ( 12.464eV) - 0.4509864E+00 ( 12.272eV) - 0.4482862E+00 ( 12.199eV) - 0.4396872E+00 ( 11.965eV) - 0.4189590E+00 ( 11.401eV) - 0.4158454E+00 ( 11.316eV) - 0.3899629E+00 ( 10.612eV) - 0.3624860E+00 ( 9.864eV) - 0.3544811E+00 ( 9.646eV) - 0.3386541E+00 ( 9.215eV) - 0.3333462E+00 ( 9.071eV) - 0.3203232E+00 ( 8.717eV) - 0.3036667E+00 ( 8.263eV) - 0.3032064E+00 ( 8.251eV) - 0.2903985E+00 ( 7.902eV) - 0.2846695E+00 ( 7.746eV) - 0.2631163E+00 ( 7.160eV) - 0.2340908E+00 ( 6.370eV) - 0.2158990E+00 ( 5.875eV) - 0.2074802E+00 ( 5.646eV) - 0.1812912E+00 ( 4.933eV) - 0.1749938E+00 ( 4.762eV) - 0.1681746E+00 ( 4.576eV) - 0.1241568E+00 ( 3.379eV) - -0.5900499E-01 ( -1.606eV) - -0.7251083E-01 ( -1.973eV) - -0.1218263E+00 ( -3.315eV) - -0.1377239E+00 ( -3.748eV) - -0.1476883E+00 ( -4.019eV) - -0.1768868E+00 ( -4.813eV) - -0.1796401E+00 ( -4.888eV) - -0.2223383E+00 ( -6.050eV) - -0.2490522E+00 ( -6.777eV) - -0.2762813E+00 ( -7.518eV) - -0.3017837E+00 ( -8.212eV) - -0.4057808E+00 ( -11.042eV) - - Total PSPW energy : -0.2088431790E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311062E+01 - main loop : 0.934579E+01 - epilogue : 0.393200E-01 - total : 0.124957E+02 - cputime/step: 0.153210E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.747139E-01 0.122482E-02 - dot products : 0.174067E+01 0.285356E-01 - geodesic : 0.169036E+01 0.277109E-01 - ffm_dgemm : 0.335771E+00 0.550444E-02 - fmf_dgemm : 0.137069E+01 0.224704E-01 - m_diagonalize : 0.322883E-01 0.529317E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218040E+00 0.357443E-02 - local pseudopotentials : 0.578165E-03 0.947812E-05 - non-local pseudopotentials : 0.230596E+01 0.378027E-01 - hartree potentials : 0.860906E-02 0.141132E-03 - ion-ion interaction : 0.900031E+00 0.147546E-01 - structure factors : 0.717900E-01 0.117688E-02 - phase factors : 0.629425E-04 0.103184E-05 - masking and packing : 0.301277E+00 0.493897E-02 - queue fft : 0.284181E+01 0.465871E-01 - queue fft (serial) : 0.155595E+01 0.255074E-01 - queue fft (message passing): 0.106397E+01 0.174422E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995361558255 48.00000000000000 4.6384417451861282E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.220 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.489 gamma= 92.332 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404897 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088590865E+03 -0.67834E-06 0.53934E-04 - 20 -0.2088590879E+03 -0.10005E-07 0.35128E-07 - 30 -0.2088590879E+03 -0.95292E-09 0.34041E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088590879E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328139242E+02 ( 0.48503E+00/electron) - hartree energy : 0.4561332192E+02 ( 0.95028E+00/electron) - exc-corr energy : -0.5279659063E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020020204E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492437292E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447086545E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4208873478E+01 ( -0.87685E-01/electron) - V_Coul (planewave) : 0.9122664383E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827145260E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440042168E+00 - - orbital energies: - 0.6109394E+00 ( 16.625eV) - 0.6101557E+00 ( 16.603eV) - 0.6095320E+00 ( 16.586eV) - 0.5758862E+00 ( 15.671eV) - 0.5683289E+00 ( 15.465eV) - 0.5570520E+00 ( 15.158eV) - 0.5283190E+00 ( 14.376eV) - 0.5149063E+00 ( 14.011eV) - 0.4942282E+00 ( 13.449eV) - 0.4926533E+00 ( 13.406eV) - 0.4786104E+00 ( 13.024eV) - 0.4681215E+00 ( 12.738eV) - 0.4579416E+00 ( 12.461eV) - 0.4511399E+00 ( 12.276eV) - 0.4483103E+00 ( 12.199eV) - 0.4392188E+00 ( 11.952eV) - 0.4190295E+00 ( 11.402eV) - 0.4159928E+00 ( 11.320eV) - 0.3900437E+00 ( 10.614eV) - 0.3624353E+00 ( 9.862eV) - 0.3546663E+00 ( 9.651eV) - 0.3382816E+00 ( 9.205eV) - 0.3330315E+00 ( 9.062eV) - 0.3201076E+00 ( 8.711eV) - 0.3033374E+00 ( 8.254eV) - 0.3031355E+00 ( 8.249eV) - 0.2906525E+00 ( 7.909eV) - 0.2845920E+00 ( 7.744eV) - 0.2632478E+00 ( 7.163eV) - 0.2341151E+00 ( 6.371eV) - 0.2157892E+00 ( 5.872eV) - 0.2074494E+00 ( 5.645eV) - 0.1811921E+00 ( 4.931eV) - 0.1747680E+00 ( 4.756eV) - 0.1682435E+00 ( 4.578eV) - 0.1238962E+00 ( 3.371eV) - -0.5879758E-01 ( -1.600eV) - -0.7231212E-01 ( -1.968eV) - -0.1216457E+00 ( -3.310eV) - -0.1374394E+00 ( -3.740eV) - -0.1473910E+00 ( -4.011eV) - -0.1766656E+00 ( -4.807eV) - -0.1796215E+00 ( -4.888eV) - -0.2221460E+00 ( -6.045eV) - -0.2490367E+00 ( -6.777eV) - -0.2762091E+00 ( -7.516eV) - -0.3016395E+00 ( -8.208eV) - -0.4057499E+00 ( -11.041eV) - - Total PSPW energy : -0.2088590879E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316783E+01 - main loop : 0.897655E+01 - epilogue : 0.407419E-01 - total : 0.121851E+02 - cputime/step: 0.152145E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.735934E-01 0.124735E-02 - dot products : 0.167395E+01 0.283720E-01 - geodesic : 0.157564E+01 0.267058E-01 - ffm_dgemm : 0.321982E+00 0.545732E-02 - fmf_dgemm : 0.127706E+01 0.216451E-01 - m_diagonalize : 0.307906E-01 0.521874E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.210994E+00 0.357616E-02 - local pseudopotentials : 0.617027E-03 0.104581E-04 - non-local pseudopotentials : 0.219216E+01 0.371552E-01 - hartree potentials : 0.851870E-02 0.144385E-03 - ion-ion interaction : 0.907164E+00 0.153757E-01 - structure factors : 0.712931E-01 0.120836E-02 - phase factors : 0.560284E-04 0.949633E-06 - masking and packing : 0.293852E+00 0.498055E-02 - queue fft : 0.274386E+01 0.465062E-01 - queue fft (serial) : 0.150083E+01 0.254378E-01 - queue fft (message passing): 0.102899E+01 0.174404E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.215 0.599 > - a2=< -0.094 11.001 0.106 > - a3=< -1.288 0.372 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.020 0.572 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.781 - alpha= 87.205 beta= 92.486 gamma= 92.287 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404142 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088587003E+03 -0.19600E-06 0.24604E-04 - 20 -0.2088587007E+03 -0.35279E-08 0.14921E-07 - 30 -0.2088587007E+03 -0.72619E-09 0.94666E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:56:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088587007E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328532490E+02 ( 0.48511E+00/electron) - hartree energy : 0.4561665192E+02 ( 0.95035E+00/electron) - exc-corr energy : -0.5279559801E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020019321E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492388437E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447082621E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4208404163E+01 ( -0.87675E-01/electron) - V_Coul (planewave) : 0.9123330385E+02 ( 0.19007E+01/electron) - V_xc. (planewave) : -0.6827015643E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439727599E+00 - - orbital energies: - 0.6110383E+00 ( 16.627eV) - 0.6102804E+00 ( 16.607eV) - 0.6096603E+00 ( 16.590eV) - 0.5760221E+00 ( 15.674eV) - 0.5683789E+00 ( 15.466eV) - 0.5571156E+00 ( 15.160eV) - 0.5282661E+00 ( 14.375eV) - 0.5149880E+00 ( 14.014eV) - 0.4942097E+00 ( 13.448eV) - 0.4927342E+00 ( 13.408eV) - 0.4787603E+00 ( 13.028eV) - 0.4681712E+00 ( 12.740eV) - 0.4579822E+00 ( 12.462eV) - 0.4513391E+00 ( 12.282eV) - 0.4482722E+00 ( 12.198eV) - 0.4391812E+00 ( 11.951eV) - 0.4191465E+00 ( 11.406eV) - 0.4159398E+00 ( 11.318eV) - 0.3900402E+00 ( 10.614eV) - 0.3625159E+00 ( 9.865eV) - 0.3547624E+00 ( 9.654eV) - 0.3382809E+00 ( 9.205eV) - 0.3330286E+00 ( 9.062eV) - 0.3200708E+00 ( 8.710eV) - 0.3033202E+00 ( 8.254eV) - 0.3030933E+00 ( 8.248eV) - 0.2908514E+00 ( 7.915eV) - 0.2845928E+00 ( 7.744eV) - 0.2633174E+00 ( 7.165eV) - 0.2340934E+00 ( 6.370eV) - 0.2157836E+00 ( 5.872eV) - 0.2074884E+00 ( 5.646eV) - 0.1811195E+00 ( 4.929eV) - 0.1748551E+00 ( 4.758eV) - 0.1682331E+00 ( 4.578eV) - 0.1238100E+00 ( 3.369eV) - -0.5868004E-01 ( -1.597eV) - -0.7217173E-01 ( -1.964eV) - -0.1215461E+00 ( -3.307eV) - -0.1373593E+00 ( -3.738eV) - -0.1472707E+00 ( -4.007eV) - -0.1765726E+00 ( -4.805eV) - -0.1796922E+00 ( -4.890eV) - -0.2220895E+00 ( -6.043eV) - -0.2490776E+00 ( -6.778eV) - -0.2761830E+00 ( -7.515eV) - -0.3016280E+00 ( -8.208eV) - -0.4058097E+00 ( -11.043eV) - - Total PSPW energy : -0.2088587007E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312850E+01 - main loop : 0.861957E+01 - epilogue : 0.412011E-01 - total : 0.117893E+02 - cputime/step: 0.153921E+00 ( 56 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.703332E-01 0.125595E-02 - dot products : 0.161280E+01 0.287999E-01 - geodesic : 0.159216E+01 0.284314E-01 - ffm_dgemm : 0.306305E+00 0.546973E-02 - fmf_dgemm : 0.119650E+01 0.213660E-01 - m_diagonalize : 0.289612E-01 0.517164E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.200383E+00 0.357828E-02 - local pseudopotentials : 0.684977E-03 0.122317E-04 - non-local pseudopotentials : 0.203086E+01 0.362654E-01 - hartree potentials : 0.777841E-02 0.138900E-03 - ion-ion interaction : 0.905194E+00 0.161642E-01 - structure factors : 0.679500E-01 0.121339E-02 - phase factors : 0.610352E-04 0.108991E-05 - masking and packing : 0.288796E+00 0.515707E-02 - queue fft : 0.263200E+01 0.470000E-01 - queue fft (serial) : 0.143213E+01 0.255738E-01 - queue fft (message passing): 0.998533E+00 0.178309E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:56:52 2011 <<< -warning: line search wanted E= -208.857276 found E= -208.835684 Flipped sign to alpha=-0.04 - - -------- - Step 102 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17836869 5.08760059 3.37427419 - 2 Si 14.0000 4.08582381 6.06737806 7.01937446 - 3 Si 14.0000 1.13679961 9.88933224 4.32849795 - 4 Si 14.0000 4.12739290 1.26564640 6.06515070 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79933141 8.00961383 8.89849171 - 7 Mg 12.0000 4.46486109 3.14536481 1.49515694 - 8 O 8.0000 0.60826518 8.31100304 1.84571237 - 9 O 8.0000 4.65592732 2.84397561 8.54793628 - 10 O 8.0000 3.51861746 6.93121515 4.06280775 - 11 O 8.0000 1.74557505 4.22376350 6.33084090 - 12 O 8.0000 1.57153568 4.49853098 0.53018088 - 13 O 8.0000 3.69265682 6.65644766 9.86346778 - 14 O 8.0000 1.85179465 1.44776266 2.59748198 - 15 O 8.0000 3.41239785 9.70721598 7.79616668 - 16 O 8.0000 4.77175746 10.55255286 3.71743618 - 17 O 8.0000 0.49243504 0.60242578 6.67621248 - 18 O 8.0000 0.04112338 7.52195910 5.79899372 - 19 O 8.0000 5.22306912 3.63301954 4.59465493 - 20 H 1.0000 4.91104814 7.40773577 2.69960775 - 21 H 1.0000 0.35314437 3.74724287 7.69404090 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.220 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.489 gamma= 92.332 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:56:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.220 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.489 gamma= 92.332 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404897 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:56:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088590875E+03 -0.19552E-06 0.24606E-04 - 20 -0.2088590879E+03 -0.32824E-08 0.14408E-07 - 30 -0.2088590879E+03 -0.97792E-09 0.65546E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088590879E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328138625E+02 ( 0.48503E+00/electron) - hartree energy : 0.4561331548E+02 ( 0.95028E+00/electron) - exc-corr energy : -0.5279658941E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020020204E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492437148E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447086425E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4208865884E+01 ( -0.87685E-01/electron) - V_Coul (planewave) : 0.9122663095E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827145112E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440042431E+00 - - orbital energies: - 0.6109399E+00 ( 16.625eV) - 0.6101556E+00 ( 16.603eV) - 0.6095323E+00 ( 16.586eV) - 0.5758864E+00 ( 15.671eV) - 0.5683288E+00 ( 15.465eV) - 0.5570521E+00 ( 15.158eV) - 0.5283190E+00 ( 14.376eV) - 0.5149064E+00 ( 14.011eV) - 0.4942282E+00 ( 13.449eV) - 0.4926533E+00 ( 13.406eV) - 0.4786104E+00 ( 13.024eV) - 0.4681211E+00 ( 12.738eV) - 0.4579414E+00 ( 12.461eV) - 0.4511401E+00 ( 12.276eV) - 0.4483104E+00 ( 12.199eV) - 0.4392189E+00 ( 11.952eV) - 0.4190295E+00 ( 11.402eV) - 0.4159929E+00 ( 11.320eV) - 0.3900438E+00 ( 10.614eV) - 0.3624353E+00 ( 9.862eV) - 0.3546665E+00 ( 9.651eV) - 0.3382815E+00 ( 9.205eV) - 0.3330315E+00 ( 9.062eV) - 0.3201071E+00 ( 8.711eV) - 0.3033373E+00 ( 8.254eV) - 0.3031353E+00 ( 8.249eV) - 0.2906524E+00 ( 7.909eV) - 0.2845918E+00 ( 7.744eV) - 0.2632479E+00 ( 7.163eV) - 0.2341151E+00 ( 6.371eV) - 0.2157891E+00 ( 5.872eV) - 0.2074493E+00 ( 5.645eV) - 0.1811920E+00 ( 4.931eV) - 0.1747675E+00 ( 4.756eV) - 0.1682428E+00 ( 4.578eV) - 0.1238957E+00 ( 3.371eV) - -0.5879731E-01 ( -1.600eV) - -0.7231203E-01 ( -1.968eV) - -0.1216453E+00 ( -3.310eV) - -0.1374394E+00 ( -3.740eV) - -0.1473910E+00 ( -4.011eV) - -0.1766660E+00 ( -4.807eV) - -0.1796220E+00 ( -4.888eV) - -0.2221457E+00 ( -6.045eV) - -0.2490371E+00 ( -6.777eV) - -0.2762092E+00 ( -7.516eV) - -0.3016398E+00 ( -8.208eV) - -0.4057505E+00 ( -11.041eV) - - Total PSPW energy : -0.2088590879E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00817 0.00227 -0.01086 ) - 2 Si ( -0.00817 -0.00227 0.01086 ) - 3 Si ( 0.00419 0.00011 -0.00537 ) - 4 Si ( -0.00419 -0.00011 0.00537 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00320 0.00259 -0.00429 ) - 7 Mg ( 0.00320 -0.00259 0.00429 ) - 8 O ( 0.01552 0.00576 -0.00081 ) - 9 O ( -0.01552 -0.00576 0.00081 ) - 10 O ( 0.00203 0.00428 0.01274 ) - 11 O ( -0.00203 -0.00428 -0.01274 ) - 12 O ( -0.00389 0.00309 0.01872 ) - 13 O ( 0.00389 -0.00309 -0.01872 ) - 14 O ( -0.00395 0.00267 0.00347 ) - 15 O ( 0.00395 -0.00267 -0.00347 ) - 16 O ( -0.02195 0.00862 0.04968 ) - 17 O ( 0.02195 -0.00862 -0.04968 ) - 18 O ( -0.01371 -0.00208 0.02218 ) - 19 O ( 0.01371 0.00208 -0.02218 ) - 20 H ( -0.00063 0.00140 -0.00594 ) - 21 H ( 0.00063 -0.00140 0.00594 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.988609E-01 - |F|/nion = 0.470766E-02 - max|Fatom|= 0.549898E-01 ( 2.828eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00100 0.02878 -0.00131 ) - ( 0.04705 -0.02120 -0.00124 ) - ( 0.00305 0.00052 0.02368 ) - =================================================== - |S| = 0.63762E-01 - pressure = 0.493E-03 au - = 0.145E+00 Mbar - = 0.145E+02 GPa - = 0.143E+06 atm - - - dE/da = -0.00227 - dE/db = -0.02144 - dE/dc = 0.02358 - dE/dalpha = 0.02044 - dE/dbeta = -0.01764 - dE/dgamma = -0.31320 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310597E+01 - main loop : 0.128532E+02 - epilogue : 0.364790E-01 - total : 0.159957E+02 - cputime/step: 0.247177E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.925715E-01 0.178022E-02 - dot products : 0.172546E+01 0.331819E-01 - geodesic : 0.146623E+01 0.281968E-01 - ffm_dgemm : 0.287781E+00 0.553424E-02 - fmf_dgemm : 0.112802E+01 0.216927E-01 - m_diagonalize : 0.276902E-01 0.532503E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.186868E+00 0.359362E-02 - local pseudopotentials : 0.545382E-02 0.104881E-03 - non-local pseudopotentials : 0.227900E+01 0.438269E-01 - hartree potentials : 0.762582E-02 0.146650E-03 - ion-ion interaction : 0.185293E+01 0.356332E-01 - structure factors : 0.841825E-01 0.161889E-02 - phase factors : 0.607967E-04 0.116917E-05 - masking and packing : 0.271554E+00 0.522220E-02 - queue fft : 0.241316E+01 0.464069E-01 - queue fft (serial) : 0.132184E+01 0.254199E-01 - queue fft (message passing): 0.901970E+00 0.173456E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:08 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 102 -208.85908792 -2.2D-03 0.51277 0.11152 0.00031 0.00247 7588.0 - ok - - Forcing step in negative mode 1 eval=-2.8D+03 grad=-2.1D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-3.2D+01 grad= 1.7D-02 step=-9.0D-03 - Limiting step in negative mode 3 eval=-2.6D-01 grad= 5.0D-02 step=-9.0D-02 - Restricting overall step due to large component. alpha= 0.92 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99955183046968 47.99999999999999 4.4816953032267293E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.304 0.578 > - a2=< -0.101 11.013 0.106 > - a3=< -1.287 0.378 9.679 > - reciprocal: b1=< 0.935 0.007 0.124 > - b2=< 0.028 0.571 -0.019 > - b3=< -0.056 -0.007 0.642 > - lattice: a= 6.679 b= 11.014 c= 9.772 - alpha= 87.167 beta= 92.703 gamma= 93.082 - omega= 716.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63418861 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088400080E+03 -0.14289E-03 0.24280E-01 - 20 -0.2088402713E+03 -0.29749E-05 0.92739E-05 - 30 -0.2088402772E+03 -0.50608E-07 0.12047E-06 - 40 -0.2088402773E+03 -0.10587E-08 0.22364E-08 - 50 -0.2088402773E+03 -0.56400E-09 0.30424E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088402773E+03 ( -0.99448E+01/ion) - total orbital energy: 0.2327195278E+02 ( 0.48483E+00/electron) - hartree energy : 0.4556865967E+02 ( 0.94935E+00/electron) - exc-corr energy : -0.5280443300E+02 ( -0.11001E+01/electron) - ion-ion energy : -0.2020198475E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1492430753E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1446450661E+03 ( -0.30134E+01/electron) - V_nl (planewave) : -0.4182665731E+01 ( -0.87139E-01/electron) - V_Coul (planewave) : 0.9113731934E+02 ( 0.18987E+01/electron) - V_xc. (planewave) : -0.6828071001E+02 ( -0.14225E+01/electron) - Virial Coefficient : -0.8440667834E+00 - - orbital energies: - 0.6176529E+00 ( 16.807eV) - 0.6055144E+00 ( 16.477eV) - 0.6042949E+00 ( 16.444eV) - 0.5762209E+00 ( 15.680eV) - 0.5661659E+00 ( 15.406eV) - 0.5558649E+00 ( 15.126eV) - 0.5289924E+00 ( 14.395eV) - 0.5148475E+00 ( 14.010eV) - 0.4945634E+00 ( 13.458eV) - 0.4920328E+00 ( 13.389eV) - 0.4755421E+00 ( 12.940eV) - 0.4677575E+00 ( 12.728eV) - 0.4579490E+00 ( 12.462eV) - 0.4488001E+00 ( 12.213eV) - 0.4486671E+00 ( 12.209eV) - 0.4398514E+00 ( 11.969eV) - 0.4195211E+00 ( 11.416eV) - 0.4163297E+00 ( 11.329eV) - 0.3891674E+00 ( 10.590eV) - 0.3615869E+00 ( 9.839eV) - 0.3534149E+00 ( 9.617eV) - 0.3385173E+00 ( 9.212eV) - 0.3327214E+00 ( 9.054eV) - 0.3225975E+00 ( 8.778eV) - 0.3054264E+00 ( 8.311eV) - 0.3045690E+00 ( 8.288eV) - 0.2881893E+00 ( 7.842eV) - 0.2859099E+00 ( 7.780eV) - 0.2622493E+00 ( 7.136eV) - 0.2348073E+00 ( 6.389eV) - 0.2154246E+00 ( 5.862eV) - 0.2067021E+00 ( 5.625eV) - 0.1835260E+00 ( 4.994eV) - 0.1765177E+00 ( 4.803eV) - 0.1696410E+00 ( 4.616eV) - 0.1265684E+00 ( 3.444eV) - -0.5872149E-01 ( -1.598eV) - -0.7638401E-01 ( -2.079eV) - -0.1217416E+00 ( -3.313eV) - -0.1384273E+00 ( -3.767eV) - -0.1484971E+00 ( -4.041eV) - -0.1766418E+00 ( -4.807eV) - -0.1789676E+00 ( -4.870eV) - -0.2230129E+00 ( -6.069eV) - -0.2472326E+00 ( -6.728eV) - -0.2781214E+00 ( -7.568eV) - -0.2998951E+00 ( -8.161eV) - -0.4044848E+00 ( -11.007eV) - - Total PSPW energy : -0.2088402773E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312492E+01 - main loop : 0.143096E+02 - epilogue : 0.406570E-01 - total : 0.174752E+02 - cputime/step: 0.153867E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115596E+00 0.124297E-02 - dot products : 0.263843E+01 0.283703E-01 - geodesic : 0.271079E+01 0.291483E-01 - ffm_dgemm : 0.528187E+00 0.567943E-02 - fmf_dgemm : 0.208774E+01 0.224488E-01 - m_diagonalize : 0.488858E-01 0.525654E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333398E+00 0.358492E-02 - local pseudopotentials : 0.698090E-03 0.750634E-05 - non-local pseudopotentials : 0.329783E+01 0.354605E-01 - hartree potentials : 0.126448E-01 0.135965E-03 - ion-ion interaction : 0.149634E+01 0.160897E-01 - structure factors : 0.111249E+00 0.119622E-02 - phase factors : 0.569820E-04 0.612710E-06 - masking and packing : 0.488714E+00 0.525499E-02 - queue fft : 0.444658E+01 0.478127E-01 - queue fft (serial) : 0.240308E+01 0.258396E-01 - queue fft (message passing): 0.171105E+01 0.183983E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:25 2011 <<< - Line search: - step= 0.92 grad=-8.6D-03 hess= 3.1D-02 energy= -208.840277 mode=bracket - new step= 0.14 predicted energy= -208.859674 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967340309131 48.00000000000000 3.2659690868541702E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.233 0.596 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.374 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.779 - alpha= 87.194 beta= 92.521 gamma= 92.443 - omega= 716.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405923 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088353002E+03 -0.10345E-03 0.17685E-01 - 20 -0.2088354915E+03 -0.21251E-05 0.69038E-05 - 30 -0.2088354957E+03 -0.35371E-07 0.88330E-07 - 40 -0.2088354958E+03 -0.78549E-09 0.16342E-08 - 50 -0.2088354958E+03 -0.52835E-09 0.23052E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088354958E+03 ( -0.99445E+01/ion) - total orbital energy: 0.2328363813E+02 ( 0.48508E+00/electron) - hartree energy : 0.4558628657E+02 ( 0.94971E+00/electron) - exc-corr energy : -0.5279331019E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020064853E+03 ( -0.96194E+01/ion) - - kinetic (planewave) : 0.1491900733E+03 ( 0.31081E+01/electron) - V_local (planewave) : -0.1446344334E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4177626705E+01 ( -0.87034E-01/electron) - V_Coul (planewave) : 0.9117257315E+02 ( 0.18994E+01/electron) - V_xc. (planewave) : -0.6826694814E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439330605E+00 - - orbital energies: - 0.6117005E+00 ( 16.645eV) - 0.6095925E+00 ( 16.588eV) - 0.6090215E+00 ( 16.572eV) - 0.5762699E+00 ( 15.681eV) - 0.5678628E+00 ( 15.452eV) - 0.5577308E+00 ( 15.177eV) - 0.5285219E+00 ( 14.382eV) - 0.5153003E+00 ( 14.022eV) - 0.4940485E+00 ( 13.444eV) - 0.4923510E+00 ( 13.398eV) - 0.4780314E+00 ( 13.008eV) - 0.4681471E+00 ( 12.739eV) - 0.4580503E+00 ( 12.464eV) - 0.4507628E+00 ( 12.266eV) - 0.4483112E+00 ( 12.199eV) - 0.4399061E+00 ( 11.971eV) - 0.4191954E+00 ( 11.407eV) - 0.4158499E+00 ( 11.316eV) - 0.3897903E+00 ( 10.607eV) - 0.3624223E+00 ( 9.862eV) - 0.3543985E+00 ( 9.644eV) - 0.3386992E+00 ( 9.217eV) - 0.3332982E+00 ( 9.070eV) - 0.3206104E+00 ( 8.724eV) - 0.3039402E+00 ( 8.271eV) - 0.3034178E+00 ( 8.256eV) - 0.2902285E+00 ( 7.898eV) - 0.2847690E+00 ( 7.749eV) - 0.2629804E+00 ( 7.156eV) - 0.2341047E+00 ( 6.370eV) - 0.2158843E+00 ( 5.875eV) - 0.2075085E+00 ( 5.647eV) - 0.1815582E+00 ( 4.940eV) - 0.1754254E+00 ( 4.774eV) - 0.1684163E+00 ( 4.583eV) - 0.1246815E+00 ( 3.393eV) - -0.5890733E-01 ( -1.603eV) - -0.7301328E-01 ( -1.987eV) - -0.1218457E+00 ( -3.316eV) - -0.1377894E+00 ( -3.749eV) - -0.1477598E+00 ( -4.021eV) - -0.1768283E+00 ( -4.812eV) - -0.1796530E+00 ( -4.889eV) - -0.2224315E+00 ( -6.053eV) - -0.2489008E+00 ( -6.773eV) - -0.2766106E+00 ( -7.527eV) - -0.3015392E+00 ( -8.205eV) - -0.4056897E+00 ( -11.039eV) - - Total PSPW energy : -0.2088354958E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312003E+01 - main loop : 0.141205E+02 - epilogue : 0.370250E-01 - total : 0.172776E+02 - cputime/step: 0.151833E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113538E+00 0.122084E-02 - dot products : 0.264498E+01 0.284407E-01 - geodesic : 0.258871E+01 0.278356E-01 - ffm_dgemm : 0.513476E+00 0.552124E-02 - fmf_dgemm : 0.198340E+01 0.213269E-01 - m_diagonalize : 0.485473E-01 0.522014E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332473E+00 0.357497E-02 - local pseudopotentials : 0.704050E-03 0.757043E-05 - non-local pseudopotentials : 0.332631E+01 0.357668E-01 - hartree potentials : 0.130293E-01 0.140100E-03 - ion-ion interaction : 0.150188E+01 0.161492E-01 - structure factors : 0.115180E+00 0.123849E-02 - phase factors : 0.610352E-04 0.656292E-06 - masking and packing : 0.461039E+00 0.495740E-02 - queue fft : 0.431779E+01 0.464279E-01 - queue fft (serial) : 0.236792E+01 0.254615E-01 - queue fft (message passing): 0.161162E+01 0.173293E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:57:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569123E+03 -0.23784E-05 0.33261E-03 - 20 -0.2088569167E+03 -0.43280E-07 0.13764E-06 - 30 -0.2088569167E+03 -0.77888E-09 0.18592E-08 - 40 -0.2088569167E+03 -0.53090E-09 0.28806E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:57:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569167E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328133613E+02 ( 0.48503E+00/electron) - hartree energy : 0.4560988015E+02 ( 0.95021E+00/electron) - exc-corr energy : -0.5279659076E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020031966E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1492404082E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447008107E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4206607097E+01 ( -0.87638E-01/electron) - V_Coul (planewave) : 0.9121976031E+02 ( 0.19004E+01/electron) - V_xc. (planewave) : -0.6827141462E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440011227E+00 - - orbital energies: - 0.6109547E+00 ( 16.625eV) - 0.6099958E+00 ( 16.599eV) - 0.6093260E+00 ( 16.581eV) - 0.5758030E+00 ( 15.669eV) - 0.5680358E+00 ( 15.457eV) - 0.5571332E+00 ( 15.160eV) - 0.5283682E+00 ( 14.378eV) - 0.5149001E+00 ( 14.011eV) - 0.4942172E+00 ( 13.448eV) - 0.4926642E+00 ( 13.406eV) - 0.4783688E+00 ( 13.017eV) - 0.4681477E+00 ( 12.739eV) - 0.4579602E+00 ( 12.462eV) - 0.4510338E+00 ( 12.273eV) - 0.4483668E+00 ( 12.201eV) - 0.4394429E+00 ( 11.958eV) - 0.4190059E+00 ( 11.402eV) - 0.4159266E+00 ( 11.318eV) - 0.3900159E+00 ( 10.613eV) - 0.3624984E+00 ( 9.864eV) - 0.3546404E+00 ( 9.650eV) - 0.3384543E+00 ( 9.210eV) - 0.3331650E+00 ( 9.066eV) - 0.3201664E+00 ( 8.712eV) - 0.3034439E+00 ( 8.257eV) - 0.3032239E+00 ( 8.251eV) - 0.2906150E+00 ( 7.908eV) - 0.2846330E+00 ( 7.745eV) - 0.2631701E+00 ( 7.161eV) - 0.2341737E+00 ( 6.372eV) - 0.2157438E+00 ( 5.871eV) - 0.2074056E+00 ( 5.644eV) - 0.1812863E+00 ( 4.933eV) - 0.1749036E+00 ( 4.759eV) - 0.1682841E+00 ( 4.579eV) - 0.1240470E+00 ( 3.376eV) - -0.5877987E-01 ( -1.599eV) - -0.7245013E-01 ( -1.971eV) - -0.1216275E+00 ( -3.310eV) - -0.1375116E+00 ( -3.742eV) - -0.1474708E+00 ( -4.013eV) - -0.1766807E+00 ( -4.808eV) - -0.1796051E+00 ( -4.887eV) - -0.2221832E+00 ( -6.046eV) - -0.2489681E+00 ( -6.775eV) - -0.2762590E+00 ( -7.517eV) - -0.3015968E+00 ( -8.207eV) - -0.4057203E+00 ( -11.040eV) - - Total PSPW energy : -0.2088569167E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310776E+01 - main loop : 0.114186E+02 - epilogue : 0.372920E-01 - total : 0.145637E+02 - cputime/step: 0.152248E+00 ( 75 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.926926E-01 0.123590E-02 - dot products : 0.213890E+01 0.285186E-01 - geodesic : 0.207488E+01 0.276651E-01 - ffm_dgemm : 0.387614E+00 0.516819E-02 - fmf_dgemm : 0.155767E+01 0.207689E-01 - m_diagonalize : 0.365345E-01 0.487127E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.268142E+00 0.357523E-02 - local pseudopotentials : 0.559807E-03 0.746409E-05 - non-local pseudopotentials : 0.272997E+01 0.363996E-01 - hartree potentials : 0.105753E-01 0.141004E-03 - ion-ion interaction : 0.120106E+01 0.160141E-01 - structure factors : 0.910101E-01 0.121347E-02 - phase factors : 0.591278E-04 0.788371E-06 - masking and packing : 0.372322E+00 0.496429E-02 - queue fft : 0.350650E+01 0.467533E-01 - queue fft (serial) : 0.191210E+01 0.254946E-01 - queue fft (message passing): 0.132351E+01 0.176467E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:57:57 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:57:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995373248575 48.00000000000000 4.6267514250075692E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.217 0.600 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.020 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.781 - alpha= 87.200 beta= 92.482 gamma= 92.304 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404697 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088587857E+03 -0.88670E-06 0.13362E-03 - 20 -0.2088587873E+03 -0.16775E-07 0.54734E-07 - 30 -0.2088587873E+03 -0.66233E-09 0.84670E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088587873E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328200164E+02 ( 0.48504E+00/electron) - hartree energy : 0.4561474555E+02 ( 0.95031E+00/electron) - exc-corr energy : -0.5279615550E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020008042E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492420260E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447098544E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4208744794E+01 ( -0.87682E-01/electron) - V_Coul (planewave) : 0.9122949110E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827091626E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439983545E+00 - - orbital energies: - 0.6108780E+00 ( 16.623eV) - 0.6101736E+00 ( 16.604eV) - 0.6096851E+00 ( 16.591eV) - 0.5758236E+00 ( 15.669eV) - 0.5684039E+00 ( 15.467eV) - 0.5571545E+00 ( 15.161eV) - 0.5283147E+00 ( 14.376eV) - 0.5149199E+00 ( 14.012eV) - 0.4942286E+00 ( 13.449eV) - 0.4926778E+00 ( 13.407eV) - 0.4787255E+00 ( 13.027eV) - 0.4681590E+00 ( 12.739eV) - 0.4579303E+00 ( 12.461eV) - 0.4512230E+00 ( 12.278eV) - 0.4483042E+00 ( 12.199eV) - 0.4392353E+00 ( 11.952eV) - 0.4189997E+00 ( 11.402eV) - 0.4159766E+00 ( 11.319eV) - 0.3900642E+00 ( 10.614eV) - 0.3624712E+00 ( 9.863eV) - 0.3547096E+00 ( 9.652eV) - 0.3382856E+00 ( 9.205eV) - 0.3330491E+00 ( 9.063eV) - 0.3200142E+00 ( 8.708eV) - 0.3032943E+00 ( 8.253eV) - 0.3031064E+00 ( 8.248eV) - 0.2907423E+00 ( 7.912eV) - 0.2845466E+00 ( 7.743eV) - 0.2632800E+00 ( 7.164eV) - 0.2340879E+00 ( 6.370eV) - 0.2158020E+00 ( 5.872eV) - 0.2074766E+00 ( 5.646eV) - 0.1811184E+00 ( 4.929eV) - 0.1747267E+00 ( 4.755eV) - 0.1681902E+00 ( 4.577eV) - 0.1238218E+00 ( 3.369eV) - -0.5879150E-01 ( -1.600eV) - -0.7216382E-01 ( -1.964eV) - -0.1216381E+00 ( -3.310eV) - -0.1374294E+00 ( -3.740eV) - -0.1473616E+00 ( -4.010eV) - -0.1766721E+00 ( -4.808eV) - -0.1796529E+00 ( -4.889eV) - -0.2221196E+00 ( -6.044eV) - -0.2491025E+00 ( -6.778eV) - -0.2761447E+00 ( -7.514eV) - -0.3017196E+00 ( -8.210eV) - -0.4058040E+00 ( -11.043eV) - - Total PSPW energy : -0.2088587873E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316928E+01 - main loop : 0.956446E+01 - epilogue : 0.366299E-01 - total : 0.127704E+02 - cputime/step: 0.149445E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.800414E-01 0.125065E-02 - dot products : 0.176853E+01 0.276332E-01 - geodesic : 0.172074E+01 0.268865E-01 - ffm_dgemm : 0.353628E+00 0.552544E-02 - fmf_dgemm : 0.139719E+01 0.218311E-01 - m_diagonalize : 0.334511E-01 0.522673E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.229154E+00 0.358053E-02 - local pseudopotentials : 0.679970E-03 0.106245E-04 - non-local pseudopotentials : 0.228256E+01 0.356650E-01 - hartree potentials : 0.908375E-02 0.141934E-03 - ion-ion interaction : 0.898689E+00 0.140420E-01 - structure factors : 0.713911E-01 0.111549E-02 - phase factors : 0.600815E-04 0.938773E-06 - masking and packing : 0.327188E+00 0.511231E-02 - queue fft : 0.300585E+01 0.469664E-01 - queue fft (serial) : 0.163511E+01 0.255487E-01 - queue fft (message passing): 0.114136E+01 0.178338E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995586534237 48.00000000000001 4.4134657628092100E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569434E+03 -0.83569E-06 0.12150E-03 - 20 -0.2088569449E+03 -0.14521E-07 0.49834E-07 - 30 -0.2088569449E+03 -0.87880E-09 0.66516E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569449E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328126724E+02 ( 0.48503E+00/electron) - hartree energy : 0.4561141574E+02 ( 0.95024E+00/electron) - exc-corr energy : -0.5279668533E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020016626E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492409809E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447041968E+03 ( -0.30147E+01/electron) - V_nl (planewave) : -0.4206796785E+01 ( -0.87642E-01/electron) - V_Coul (planewave) : 0.9122283148E+02 ( 0.19005E+01/electron) - V_xc. (planewave) : -0.6827155150E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440021829E+00 - - orbital energies: - 0.6108924E+00 ( 16.623eV) - 0.6100126E+00 ( 16.599eV) - 0.6093439E+00 ( 16.581eV) - 0.5758074E+00 ( 15.669eV) - 0.5680411E+00 ( 15.457eV) - 0.5571518E+00 ( 15.161eV) - 0.5283644E+00 ( 14.378eV) - 0.5149180E+00 ( 14.012eV) - 0.4942106E+00 ( 13.448eV) - 0.4926536E+00 ( 13.406eV) - 0.4783751E+00 ( 13.017eV) - 0.4681573E+00 ( 12.739eV) - 0.4579562E+00 ( 12.462eV) - 0.4510168E+00 ( 12.273eV) - 0.4483638E+00 ( 12.201eV) - 0.4394417E+00 ( 11.958eV) - 0.4190034E+00 ( 11.402eV) - 0.4159354E+00 ( 11.318eV) - 0.3900195E+00 ( 10.613eV) - 0.3624993E+00 ( 9.864eV) - 0.3546157E+00 ( 9.650eV) - 0.3384349E+00 ( 9.209eV) - 0.3331721E+00 ( 9.066eV) - 0.3201780E+00 ( 8.713eV) - 0.3034441E+00 ( 8.257eV) - 0.3032178E+00 ( 8.251eV) - 0.2906186E+00 ( 7.908eV) - 0.2846280E+00 ( 7.745eV) - 0.2631805E+00 ( 7.162eV) - 0.2341688E+00 ( 6.372eV) - 0.2157405E+00 ( 5.871eV) - 0.2074079E+00 ( 5.644eV) - 0.1812956E+00 ( 4.933eV) - 0.1749096E+00 ( 4.760eV) - 0.1682846E+00 ( 4.579eV) - 0.1240516E+00 ( 3.376eV) - -0.5880747E-01 ( -1.600eV) - -0.7243880E-01 ( -1.971eV) - -0.1216416E+00 ( -3.310eV) - -0.1375138E+00 ( -3.742eV) - -0.1474659E+00 ( -4.013eV) - -0.1766936E+00 ( -4.808eV) - -0.1795956E+00 ( -4.887eV) - -0.2221866E+00 ( -6.046eV) - -0.2489683E+00 ( -6.775eV) - -0.2762523E+00 ( -7.517eV) - -0.3016003E+00 ( -8.207eV) - -0.4057149E+00 ( -11.040eV) - - Total PSPW energy : -0.2088569449E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312259E+01 - main loop : 0.921226E+01 - epilogue : 0.374889E-01 - total : 0.123723E+02 - cputime/step: 0.151021E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.763550E-01 0.125172E-02 - dot products : 0.169428E+01 0.277751E-01 - geodesic : 0.166291E+01 0.272608E-01 - ffm_dgemm : 0.340541E+00 0.558263E-02 - fmf_dgemm : 0.134086E+01 0.219813E-01 - m_diagonalize : 0.325909E-01 0.534276E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218408E+00 0.358046E-02 - local pseudopotentials : 0.611782E-03 0.100292E-04 - non-local pseudopotentials : 0.218732E+01 0.358577E-01 - hartree potentials : 0.859690E-02 0.140933E-03 - ion-ion interaction : 0.902695E+00 0.147983E-01 - structure factors : 0.706134E-01 0.115760E-02 - phase factors : 0.610352E-04 0.100058E-05 - masking and packing : 0.312134E+00 0.511694E-02 - queue fft : 0.286760E+01 0.470098E-01 - queue fft (serial) : 0.155977E+01 0.255699E-01 - queue fft (message passing): 0.108880E+01 0.178492E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:22 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:22 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405119 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569996E+03 -0.34339E-07 0.84712E-05 - 20 -0.2088569996E+03 -0.58375E-09 0.17625E-08 - 30 -0.2088569996E+03 -0.30312E-09 0.21838E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569996E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328111679E+02 ( 0.48502E+00/electron) - hartree energy : 0.4561447924E+02 ( 0.95030E+00/electron) - exc-corr energy : -0.5279687374E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019985873E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492421198E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447109586E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4207179018E+01 ( -0.87650E-01/electron) - V_Coul (planewave) : 0.9122895848E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827182382E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440043814E+00 - - orbital energies: - 0.6107671E+00 ( 16.620eV) - 0.6100458E+00 ( 16.600eV) - 0.6093797E+00 ( 16.582eV) - 0.5758153E+00 ( 15.669eV) - 0.5680519E+00 ( 15.458eV) - 0.5571895E+00 ( 15.162eV) - 0.5283576E+00 ( 14.377eV) - 0.5149547E+00 ( 14.013eV) - 0.4941970E+00 ( 13.448eV) - 0.4926320E+00 ( 13.405eV) - 0.4783876E+00 ( 13.018eV) - 0.4681765E+00 ( 12.740eV) - 0.4579481E+00 ( 12.462eV) - 0.4509820E+00 ( 12.272eV) - 0.4483583E+00 ( 12.201eV) - 0.4394381E+00 ( 11.958eV) - 0.4189983E+00 ( 11.402eV) - 0.4159535E+00 ( 11.319eV) - 0.3900262E+00 ( 10.613eV) - 0.3625019E+00 ( 9.864eV) - 0.3545661E+00 ( 9.648eV) - 0.3383960E+00 ( 9.208eV) - 0.3331860E+00 ( 9.067eV) - 0.3202014E+00 ( 8.713eV) - 0.3034444E+00 ( 8.257eV) - 0.3032049E+00 ( 8.251eV) - 0.2906260E+00 ( 7.908eV) - 0.2846186E+00 ( 7.745eV) - 0.2632006E+00 ( 7.162eV) - 0.2341589E+00 ( 6.372eV) - 0.2157339E+00 ( 5.870eV) - 0.2074120E+00 ( 5.644eV) - 0.1813136E+00 ( 4.934eV) - 0.1749220E+00 ( 4.760eV) - 0.1682856E+00 ( 4.579eV) - 0.1240607E+00 ( 3.376eV) - -0.5886261E-01 ( -1.602eV) - -0.7241471E-01 ( -1.971eV) - -0.1216707E+00 ( -3.311eV) - -0.1375194E+00 ( -3.742eV) - -0.1474570E+00 ( -4.013eV) - -0.1767196E+00 ( -4.809eV) - -0.1795755E+00 ( -4.887eV) - -0.2221952E+00 ( -6.046eV) - -0.2489680E+00 ( -6.775eV) - -0.2762384E+00 ( -7.517eV) - -0.3016080E+00 ( -8.207eV) - -0.4057042E+00 ( -11.040eV) - - Total PSPW energy : -0.2088569996E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222662E+00 - main loop : 0.778828E+01 - epilogue : 0.368168E-01 - total : 0.804776E+01 - cputime/step: 0.155766E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.623190E-01 0.124638E-02 - dot products : 0.146002E+01 0.292004E-01 - geodesic : 0.135490E+01 0.270981E-01 - ffm_dgemm : 0.258665E+00 0.517329E-02 - fmf_dgemm : 0.103521E+01 0.207043E-01 - m_diagonalize : 0.243917E-01 0.487833E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178596E+00 0.357191E-02 - local pseudopotentials : 0.702858E-03 0.140572E-04 - non-local pseudopotentials : 0.191456E+01 0.382911E-01 - hartree potentials : 0.721359E-02 0.144272E-03 - ion-ion interaction : 0.895469E+00 0.179094E-01 - structure factors : 0.673106E-01 0.134621E-02 - phase factors : 0.588894E-04 0.117779E-05 - masking and packing : 0.242742E+00 0.485484E-02 - queue fft : 0.231299E+01 0.462598E-01 - queue fft (serial) : 0.126975E+01 0.253950E-01 - queue fft (message passing): 0.861040E+00 0.172208E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:30 2011 <<< -warning: line search wanted E= -208.859674 found E= -208.835496 Giving up search, set alpha= 0.02 - - -------- - Step 103 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17846772 5.08747607 3.37390007 - 2 Si 14.0000 4.08562064 6.06624705 7.01918290 - 3 Si 14.0000 1.13669457 9.88926633 4.32807979 - 4 Si 14.0000 4.12739378 1.26445679 6.06500317 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79908448 8.00930827 8.89814545 - 7 Mg 12.0000 4.46500387 3.14441484 1.49493752 - 8 O 8.0000 0.60823776 8.31099850 1.84553840 - 9 O 8.0000 4.65585059 2.84272462 8.54754456 - 10 O 8.0000 3.51868095 6.93021563 4.06250107 - 11 O 8.0000 1.74540741 4.22350749 6.33058189 - 12 O 8.0000 1.57182091 4.49886367 0.52976723 - 13 O 8.0000 3.69226745 6.65485945 9.86331574 - 14 O 8.0000 1.85182145 1.44734274 2.59707525 - 15 O 8.0000 3.41226691 9.70638038 7.79600772 - 16 O 8.0000 4.77142998 10.55148292 3.71735350 - 17 O 8.0000 0.49265837 0.60224020 6.67572946 - 18 O 8.0000 0.04086298 7.52150939 5.79916362 - 19 O 8.0000 5.22322538 3.63221373 4.59391934 - 20 H 1.0000 4.91071965 7.40717175 2.69927232 - 21 H 1.0000 0.35336871 3.74655137 7.69381064 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.222 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.493 gamma= 92.346 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995373994486 48.00000000000000 4.6260055142965939E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.222 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.493 gamma= 92.346 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405005 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088592322E+03 -0.20398E-06 0.22729E-04 - 20 -0.2088592326E+03 -0.24012E-08 0.87041E-08 - 30 -0.2088592326E+03 -0.68007E-09 0.45218E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:58:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088592326E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328108776E+02 ( 0.48502E+00/electron) - hartree energy : 0.4561261967E+02 ( 0.95026E+00/electron) - exc-corr energy : -0.5279680930E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020026135E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1492445858E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447080757E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4208939613E+01 ( -0.87686E-01/electron) - V_Coul (planewave) : 0.9122523935E+02 ( 0.19005E+01/electron) - V_xc. (planewave) : -0.6827172215E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440071535E+00 - - orbital energies: - 0.6109936E+00 ( 16.626eV) - 0.6101253E+00 ( 16.602eV) - 0.6094567E+00 ( 16.584eV) - 0.5759178E+00 ( 15.672eV) - 0.5682915E+00 ( 15.464eV) - 0.5570007E+00 ( 15.157eV) - 0.5283217E+00 ( 14.376eV) - 0.5149000E+00 ( 14.011eV) - 0.4942284E+00 ( 13.449eV) - 0.4926411E+00 ( 13.406eV) - 0.4785531E+00 ( 13.022eV) - 0.4681024E+00 ( 12.738eV) - 0.4579467E+00 ( 12.461eV) - 0.4510986E+00 ( 12.275eV) - 0.4483134E+00 ( 12.199eV) - 0.4392107E+00 ( 11.952eV) - 0.4190444E+00 ( 11.403eV) - 0.4160013E+00 ( 11.320eV) - 0.3900334E+00 ( 10.613eV) - 0.3624178E+00 ( 9.862eV) - 0.3546453E+00 ( 9.650eV) - 0.3382795E+00 ( 9.205eV) - 0.3330228E+00 ( 9.062eV) - 0.3201537E+00 ( 8.712eV) - 0.3033586E+00 ( 8.255eV) - 0.3031498E+00 ( 8.249eV) - 0.2906071E+00 ( 7.908eV) - 0.2846146E+00 ( 7.745eV) - 0.2632318E+00 ( 7.163eV) - 0.2341284E+00 ( 6.371eV) - 0.2157827E+00 ( 5.872eV) - 0.2074354E+00 ( 5.645eV) - 0.1812289E+00 ( 4.932eV) - 0.1747879E+00 ( 4.756eV) - 0.1682689E+00 ( 4.579eV) - 0.1239323E+00 ( 3.372eV) - -0.5879957E-01 ( -1.600eV) - -0.7238556E-01 ( -1.970eV) - -0.1216491E+00 ( -3.310eV) - -0.1374446E+00 ( -3.740eV) - -0.1474057E+00 ( -4.011eV) - -0.1766628E+00 ( -4.807eV) - -0.1796063E+00 ( -4.887eV) - -0.2221590E+00 ( -6.045eV) - -0.2490042E+00 ( -6.776eV) - -0.2762415E+00 ( -7.517eV) - -0.3016003E+00 ( -8.207eV) - -0.4057238E+00 ( -11.040eV) - - Total PSPW energy : -0.2088592326E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00821 0.00222 -0.01086 ) - 2 Si ( -0.00821 -0.00222 0.01086 ) - 3 Si ( 0.00408 -0.00011 -0.00519 ) - 4 Si ( -0.00408 0.00011 0.00519 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00310 0.00268 -0.00421 ) - 7 Mg ( 0.00310 -0.00268 0.00421 ) - 8 O ( 0.01543 0.00588 -0.00078 ) - 9 O ( -0.01543 -0.00588 0.00078 ) - 10 O ( 0.00203 0.00441 0.01278 ) - 11 O ( -0.00203 -0.00441 -0.01278 ) - 12 O ( -0.00417 0.00243 0.01905 ) - 13 O ( 0.00417 -0.00243 -0.01905 ) - 14 O ( -0.00399 0.00270 0.00356 ) - 15 O ( 0.00399 -0.00270 -0.00356 ) - 16 O ( -0.02190 0.00869 0.04948 ) - 17 O ( 0.02190 -0.00869 -0.04948 ) - 18 O ( -0.01337 -0.00140 0.02192 ) - 19 O ( 0.01337 0.00140 -0.02192 ) - 20 H ( -0.00062 0.00135 -0.00592 ) - 21 H ( 0.00062 -0.00135 0.00592 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.985116E-01 - |F|/nion = 0.469103E-02 - max|Fatom|= 0.548046E-01 ( 2.818eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00105 0.02840 -0.00146 ) - ( 0.04641 -0.02117 -0.00135 ) - ( 0.00281 0.00039 0.02359 ) - =================================================== - |S| = 0.63073E-01 - pressure = 0.456E-03 au - = 0.134E+00 Mbar - = 0.134E+02 GPa - = 0.132E+06 atm - - - dE/da = -0.00234 - dE/db = -0.02141 - dE/dc = 0.02351 - dE/dalpha = 0.02145 - dE/dbeta = -0.01612 - dE/dgamma = -0.30895 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311181E+01 - main loop : 0.127837E+02 - epilogue : 0.391281E-01 - total : 0.159346E+02 - cputime/step: 0.241201E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.931604E-01 0.175774E-02 - dot products : 0.167005E+01 0.315105E-01 - geodesic : 0.138414E+01 0.261159E-01 - ffm_dgemm : 0.292434E+00 0.551763E-02 - fmf_dgemm : 0.114952E+01 0.216891E-01 - m_diagonalize : 0.279262E-01 0.526910E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.189984E+00 0.358461E-02 - local pseudopotentials : 0.451517E-02 0.851919E-04 - non-local pseudopotentials : 0.225248E+01 0.424996E-01 - hartree potentials : 0.742984E-02 0.140186E-03 - ion-ion interaction : 0.185870E+01 0.350699E-01 - structure factors : 0.828161E-01 0.156257E-02 - phase factors : 0.560284E-04 0.105714E-05 - masking and packing : 0.293176E+00 0.553163E-02 - queue fft : 0.250783E+01 0.473176E-01 - queue fft (serial) : 0.136048E+01 0.256695E-01 - queue fft (message passing): 0.959068E+00 0.180956E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:58:46 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 103 -208.85923256 -1.4D-04 0.51083 0.11118 0.00019 0.00154 7686.5 - ok ok - - Forcing step in negative mode 1 eval=-3.2D+01 grad= 5.1D-03 step=-9.0D-03 - Limiting step in negative mode 2 eval=-1.6D-01 grad= 3.6D-02 step=-9.0D-02 - Restricting overall step due to large component. alpha= 0.92 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:58:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99951317605228 47.99999999999999 4.8682394772470161E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.305 0.588 > - a2=< -0.101 11.014 0.107 > - a3=< -1.287 0.385 9.679 > - reciprocal: b1=< 0.935 0.007 0.124 > - b2=< 0.028 0.571 -0.019 > - b3=< -0.057 -0.007 0.642 > - lattice: a= 6.680 b= 11.015 c= 9.771 - alpha= 87.125 beta= 92.618 gamma= 93.092 - omega= 716.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63425557 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:58:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088342803E+03 -0.38611E-03 0.75693E-01 - 20 -0.2088349952E+03 -0.79322E-05 0.23945E-04 - 30 -0.2088350108E+03 -0.13283E-06 0.31272E-06 - 40 -0.2088350111E+03 -0.27263E-08 0.59192E-08 - 50 -0.2088350111E+03 -0.83577E-09 0.41058E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088350111E+03 ( -0.99445E+01/ion) - total orbital energy: 0.2328540880E+02 ( 0.48511E+00/electron) - hartree energy : 0.4550805759E+02 ( 0.94808E+00/electron) - exc-corr energy : -0.5279421649E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020844491E+03 ( -0.96231E+01/ion) - - kinetic (planewave) : 0.1491844668E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1444858336E+03 ( -0.30101E+01/electron) - V_nl (planewave) : -0.4163036240E+01 ( -0.86730E-01/electron) - V_Coul (planewave) : 0.9101611518E+02 ( 0.18962E+01/electron) - V_xc. (planewave) : -0.6826630332E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439153264E+00 - - orbital energies: - 0.6222241E+00 ( 16.932eV) - 0.6055839E+00 ( 16.479eV) - 0.6019097E+00 ( 16.379eV) - 0.5772336E+00 ( 15.707eV) - 0.5643465E+00 ( 15.357eV) - 0.5532271E+00 ( 15.054eV) - 0.5275514E+00 ( 14.356eV) - 0.5158953E+00 ( 14.038eV) - 0.4948227E+00 ( 13.465eV) - 0.4928618E+00 ( 13.412eV) - 0.4744986E+00 ( 12.912eV) - 0.4678041E+00 ( 12.730eV) - 0.4584627E+00 ( 12.476eV) - 0.4479222E+00 ( 12.189eV) - 0.4476096E+00 ( 12.180eV) - 0.4385403E+00 ( 11.933eV) - 0.4208691E+00 ( 11.453eV) - 0.4153399E+00 ( 11.302eV) - 0.3890387E+00 ( 10.586eV) - 0.3609511E+00 ( 9.822eV) - 0.3528376E+00 ( 9.601eV) - 0.3387894E+00 ( 9.219eV) - 0.3314693E+00 ( 9.020eV) - 0.3233771E+00 ( 8.800eV) - 0.3056364E+00 ( 8.317eV) - 0.3050423E+00 ( 8.301eV) - 0.2887525E+00 ( 7.857eV) - 0.2868200E+00 ( 7.805eV) - 0.2622985E+00 ( 7.138eV) - 0.2350807E+00 ( 6.397eV) - 0.2151312E+00 ( 5.854eV) - 0.2067638E+00 ( 5.626eV) - 0.1843271E+00 ( 5.016eV) - 0.1792666E+00 ( 4.878eV) - 0.1718512E+00 ( 4.676eV) - 0.1279396E+00 ( 3.481eV) - -0.5788086E-01 ( -1.575eV) - -0.7829798E-01 ( -2.131eV) - -0.1219415E+00 ( -3.318eV) - -0.1389562E+00 ( -3.781eV) - -0.1490846E+00 ( -4.057eV) - -0.1756159E+00 ( -4.779eV) - -0.1783296E+00 ( -4.853eV) - -0.2235478E+00 ( -6.083eV) - -0.2458746E+00 ( -6.691eV) - -0.2787635E+00 ( -7.586eV) - -0.2982931E+00 ( -8.117eV) - -0.4027858E+00 ( -10.960eV) - - Total PSPW energy : -0.2088350111E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315632E+01 - main loop : 0.150900E+02 - epilogue : 0.369780E-01 - total : 0.182833E+02 - cputime/step: 0.153980E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.119676E+00 0.122118E-02 - dot products : 0.287281E+01 0.293144E-01 - geodesic : 0.293870E+01 0.299867E-01 - ffm_dgemm : 0.539575E+00 0.550587E-02 - fmf_dgemm : 0.216696E+01 0.221118E-01 - m_diagonalize : 0.508616E-01 0.518996E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350786E+00 0.357945E-02 - local pseudopotentials : 0.669003E-03 0.682656E-05 - non-local pseudopotentials : 0.353991E+01 0.361215E-01 - hartree potentials : 0.137718E-01 0.140528E-03 - ion-ion interaction : 0.150036E+01 0.153098E-01 - structure factors : 0.116398E+00 0.118774E-02 - phase factors : 0.519753E-04 0.530360E-06 - masking and packing : 0.490564E+00 0.500576E-02 - queue fft : 0.462595E+01 0.472036E-01 - queue fft (serial) : 0.251901E+01 0.257042E-01 - queue fft (message passing): 0.175354E+01 0.178932E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:05 2011 <<< - Line search: - step= 0.92 grad=-1.2D-02 hess= 4.1D-02 energy= -208.835011 mode=bracket - new step= 0.14 predicted energy= -208.860053 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99968263972967 48.00000000000001 3.1736027032991387E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.235 0.597 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.375 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.779 - alpha= 87.187 beta= 92.512 gamma= 92.460 - omega= 716.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63407121 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088371697E+03 -0.27689E-03 0.54424E-01 - 20 -0.2088376861E+03 -0.57177E-05 0.17716E-04 - 30 -0.2088376974E+03 -0.94740E-07 0.24342E-06 - 40 -0.2088376976E+03 -0.18783E-08 0.44042E-08 - 50 -0.2088376976E+03 -0.94927E-09 0.19072E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088376976E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2328512003E+02 ( 0.48511E+00/electron) - hartree energy : 0.4557557041E+02 ( 0.94949E+00/electron) - exc-corr energy : -0.5279250565E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020204799E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1491884713E+03 ( 0.31081E+01/electron) - V_local (planewave) : -0.1446089112E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4179842461E+01 ( -0.87080E-01/electron) - V_Coul (planewave) : 0.9115114083E+02 ( 0.18990E+01/electron) - V_xc. (planewave) : -0.6826573841E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439214516E+00 - - orbital energies: - 0.6123109E+00 ( 16.662eV) - 0.6094293E+00 ( 16.584eV) - 0.6085383E+00 ( 16.559eV) - 0.5765409E+00 ( 15.689eV) - 0.5674654E+00 ( 15.442eV) - 0.5572442E+00 ( 15.164eV) - 0.5283314E+00 ( 14.377eV) - 0.5154023E+00 ( 14.025eV) - 0.4940907E+00 ( 13.445eV) - 0.4924441E+00 ( 13.400eV) - 0.4776609E+00 ( 12.998eV) - 0.4679413E+00 ( 12.733eV) - 0.4581859E+00 ( 12.468eV) - 0.4505996E+00 ( 12.262eV) - 0.4482025E+00 ( 12.196eV) - 0.4396793E+00 ( 11.964eV) - 0.4194052E+00 ( 11.413eV) - 0.4157161E+00 ( 11.312eV) - 0.3897778E+00 ( 10.606eV) - 0.3623163E+00 ( 9.859eV) - 0.3542660E+00 ( 9.640eV) - 0.3387770E+00 ( 9.219eV) - 0.3331304E+00 ( 9.065eV) - 0.3207745E+00 ( 8.729eV) - 0.3040123E+00 ( 8.273eV) - 0.3034923E+00 ( 8.259eV) - 0.2903017E+00 ( 7.900eV) - 0.2849030E+00 ( 7.753eV) - 0.2630107E+00 ( 7.157eV) - 0.2341678E+00 ( 6.372eV) - 0.2157039E+00 ( 5.870eV) - 0.2075423E+00 ( 5.648eV) - 0.1817120E+00 ( 4.945eV) - 0.1759035E+00 ( 4.787eV) - 0.1688211E+00 ( 4.594eV) - 0.1249899E+00 ( 3.401eV) - -0.5878594E-01 ( -1.600eV) - -0.7336960E-01 ( -1.997eV) - -0.1219558E+00 ( -3.319eV) - -0.1377401E+00 ( -3.748eV) - -0.1478283E+00 ( -4.023eV) - -0.1766263E+00 ( -4.806eV) - -0.1795039E+00 ( -4.885eV) - -0.2224878E+00 ( -6.054eV) - -0.2486521E+00 ( -6.766eV) - -0.2767285E+00 ( -7.530eV) - -0.3011836E+00 ( -8.196eV) - -0.4053690E+00 ( -11.031eV) - - Total PSPW energy : -0.2088376976E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311614E+01 - main loop : 0.146454E+02 - epilogue : 0.402300E-01 - total : 0.178018E+02 - cputime/step: 0.154162E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.116884E+00 0.123036E-02 - dot products : 0.273683E+01 0.288087E-01 - geodesic : 0.280869E+01 0.295651E-01 - ffm_dgemm : 0.534909E+00 0.563063E-02 - fmf_dgemm : 0.212761E+01 0.223959E-01 - m_diagonalize : 0.497041E-01 0.523201E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340581E+00 0.358506E-02 - local pseudopotentials : 0.605106E-03 0.636954E-05 - non-local pseudopotentials : 0.339974E+01 0.357867E-01 - hartree potentials : 0.133286E-01 0.140301E-03 - ion-ion interaction : 0.150583E+01 0.158508E-01 - structure factors : 0.113394E+00 0.119362E-02 - phase factors : 0.531673E-04 0.559656E-06 - masking and packing : 0.490978E+00 0.516819E-02 - queue fft : 0.451759E+01 0.475535E-01 - queue fft (serial) : 0.244497E+01 0.257365E-01 - queue fft (message passing): 0.172846E+01 0.181943E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:22 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995948329315 48.00000000000001 4.0516706846460693E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.225 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.196 beta= 92.498 gamma= 92.374 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405499 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088430733E+03 -0.58506E-05 0.10238E-02 - 20 -0.2088430842E+03 -0.11870E-06 0.37102E-06 - 30 -0.2088430844E+03 -0.21234E-08 0.55137E-08 - 40 -0.2088430844E+03 -0.90455E-09 0.21294E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088430844E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328448387E+02 ( 0.48509E+00/electron) - hartree energy : 0.4559406795E+02 ( 0.94988E+00/electron) - exc-corr energy : -0.5279346136E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020072620E+03 ( -0.96194E+01/ion) - - kinetic (planewave) : 0.1492047291E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446517674E+03 ( -0.30136E+01/electron) - V_nl (planewave) : -0.4189390700E+01 ( -0.87279E-01/electron) - V_Coul (planewave) : 0.9118813591E+02 ( 0.18998E+01/electron) - V_xc. (planewave) : -0.6826722301E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439427221E+00 - - orbital energies: - 0.6114267E+00 ( 16.638eV) - 0.6099306E+00 ( 16.597eV) - 0.6093039E+00 ( 16.580eV) - 0.5761178E+00 ( 15.677eV) - 0.5680178E+00 ( 15.457eV) - 0.5576811E+00 ( 15.175eV) - 0.5283629E+00 ( 14.378eV) - 0.5153161E+00 ( 14.023eV) - 0.4939632E+00 ( 13.442eV) - 0.4924729E+00 ( 13.401eV) - 0.4781849E+00 ( 13.012eV) - 0.4681423E+00 ( 12.739eV) - 0.4581197E+00 ( 12.466eV) - 0.4510265E+00 ( 12.273eV) - 0.4482290E+00 ( 12.197eV) - 0.4395697E+00 ( 11.961eV) - 0.4191741E+00 ( 11.406eV) - 0.4157808E+00 ( 11.314eV) - 0.3899233E+00 ( 10.610eV) - 0.3624904E+00 ( 9.864eV) - 0.3544860E+00 ( 9.646eV) - 0.3386657E+00 ( 9.216eV) - 0.3332737E+00 ( 9.069eV) - 0.3204621E+00 ( 8.720eV) - 0.3037292E+00 ( 8.265eV) - 0.3032247E+00 ( 8.251eV) - 0.2904875E+00 ( 7.905eV) - 0.2847723E+00 ( 7.749eV) - 0.2631467E+00 ( 7.161eV) - 0.2341203E+00 ( 6.371eV) - 0.2158576E+00 ( 5.874eV) - 0.2074843E+00 ( 5.646eV) - 0.1813561E+00 ( 4.935eV) - 0.1752568E+00 ( 4.769eV) - 0.1683391E+00 ( 4.581eV) - 0.1242503E+00 ( 3.381eV) - -0.5887643E-01 ( -1.602eV) - -0.7267181E-01 ( -1.978eV) - -0.1217721E+00 ( -3.314eV) - -0.1376479E+00 ( -3.746eV) - -0.1476320E+00 ( -4.017eV) - -0.1767421E+00 ( -4.809eV) - -0.1796349E+00 ( -4.888eV) - -0.2223386E+00 ( -6.050eV) - -0.2489480E+00 ( -6.774eV) - -0.2763758E+00 ( -7.521eV) - -0.3015760E+00 ( -8.206eV) - -0.4056889E+00 ( -11.039eV) - - Total PSPW energy : -0.2088430844E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317468E+01 - main loop : 0.114631E+02 - epilogue : 0.388870E-01 - total : 0.146767E+02 - cputime/step: 0.152841E+00 ( 75 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.927887E-01 0.123718E-02 - dot products : 0.211101E+01 0.281467E-01 - geodesic : 0.204497E+01 0.272663E-01 - ffm_dgemm : 0.404402E+00 0.539202E-02 - fmf_dgemm : 0.164604E+01 0.219472E-01 - m_diagonalize : 0.383670E-01 0.511560E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.268312E+00 0.357749E-02 - local pseudopotentials : 0.699997E-03 0.933329E-05 - non-local pseudopotentials : 0.279837E+01 0.373116E-01 - hartree potentials : 0.103114E-01 0.137485E-03 - ion-ion interaction : 0.119478E+01 0.159304E-01 - structure factors : 0.909936E-01 0.121325E-02 - phase factors : 0.550747E-04 0.734329E-06 - masking and packing : 0.375310E+00 0.500414E-02 - queue fft : 0.351201E+01 0.468267E-01 - queue fft (serial) : 0.191825E+01 0.255766E-01 - queue fft (message passing): 0.132459E+01 0.176612E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995364903438 48.00000000000000 4.6350965618557893E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.219 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.489 gamma= 92.317 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404535 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088587984E+03 -0.26831E-05 0.45358E-03 - 20 -0.2088588033E+03 -0.48370E-07 0.15341E-06 - 30 -0.2088588034E+03 -0.10223E-08 0.24564E-08 - 40 -0.2088588034E+03 -0.59235E-09 0.33838E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 10:59:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088588034E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328124215E+02 ( 0.48503E+00/electron) - hartree energy : 0.4561715752E+02 ( 0.95036E+00/electron) - exc-corr energy : -0.5279672355E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019978436E+03 ( -0.96189E+01/ion) - - kinetic (planewave) : 0.1492449980E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447171926E+03 ( -0.30149E+01/electron) - V_nl (planewave) : -0.4209199118E+01 ( -0.87692E-01/electron) - V_Coul (planewave) : 0.9123431503E+02 ( 0.19007E+01/electron) - V_xc. (planewave) : -0.6827167919E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440065499E+00 - - orbital energies: - 0.6108621E+00 ( 16.623eV) - 0.6101264E+00 ( 16.603eV) - 0.6097190E+00 ( 16.591eV) - 0.5757709E+00 ( 15.668eV) - 0.5684446E+00 ( 15.468eV) - 0.5572084E+00 ( 15.163eV) - 0.5283734E+00 ( 14.378eV) - 0.5148893E+00 ( 14.011eV) - 0.4942300E+00 ( 13.449eV) - 0.4926498E+00 ( 13.406eV) - 0.4787263E+00 ( 13.027eV) - 0.4681385E+00 ( 12.739eV) - 0.4578961E+00 ( 12.460eV) - 0.4512179E+00 ( 12.278eV) - 0.4483355E+00 ( 12.200eV) - 0.4392864E+00 ( 11.954eV) - 0.4189624E+00 ( 11.401eV) - 0.4160197E+00 ( 11.321eV) - 0.3900575E+00 ( 10.614eV) - 0.3624781E+00 ( 9.864eV) - 0.3547156E+00 ( 9.652eV) - 0.3382670E+00 ( 9.205eV) - 0.3330838E+00 ( 9.064eV) - 0.3200265E+00 ( 8.708eV) - 0.3033039E+00 ( 8.253eV) - 0.3031052E+00 ( 8.248eV) - 0.2906710E+00 ( 7.910eV) - 0.2845358E+00 ( 7.743eV) - 0.2632512E+00 ( 7.163eV) - 0.2340905E+00 ( 6.370eV) - 0.2158150E+00 ( 5.873eV) - 0.2074576E+00 ( 5.645eV) - 0.1811299E+00 ( 4.929eV) - 0.1746358E+00 ( 4.752eV) - 0.1681182E+00 ( 4.575eV) - 0.1237928E+00 ( 3.369eV) - -0.5881492E-01 ( -1.600eV) - -0.7215921E-01 ( -1.964eV) - -0.1216042E+00 ( -3.309eV) - -0.1374536E+00 ( -3.740eV) - -0.1473595E+00 ( -4.010eV) - -0.1767138E+00 ( -4.809eV) - -0.1796676E+00 ( -4.889eV) - -0.2221190E+00 ( -6.044eV) - -0.2491157E+00 ( -6.779eV) - -0.2761536E+00 ( -7.515eV) - -0.3017605E+00 ( -8.211eV) - -0.4058496E+00 ( -11.044eV) - - Total PSPW energy : -0.2088588034E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312602E+01 - main loop : 0.110038E+02 - epilogue : 0.362799E-01 - total : 0.141661E+02 - cputime/step: 0.152830E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.898912E-01 0.124849E-02 - dot products : 0.202676E+01 0.281495E-01 - geodesic : 0.194704E+01 0.270422E-01 - ffm_dgemm : 0.392455E+00 0.545076E-02 - fmf_dgemm : 0.154412E+01 0.214462E-01 - m_diagonalize : 0.369616E-01 0.513355E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258112E+00 0.358489E-02 - local pseudopotentials : 0.667095E-03 0.926521E-05 - non-local pseudopotentials : 0.263080E+01 0.365389E-01 - hartree potentials : 0.101357E-01 0.140773E-03 - ion-ion interaction : 0.119980E+01 0.166639E-01 - structure factors : 0.896461E-01 0.124508E-02 - phase factors : 0.617504E-04 0.857645E-06 - masking and packing : 0.360807E+00 0.501121E-02 - queue fft : 0.337658E+01 0.468969E-01 - queue fft (serial) : 0.184002E+01 0.255558E-01 - queue fft (message passing): 0.127588E+01 0.177206E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 10:59:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 10:59:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990864756150 47.99999999999999 9.1352438495562183E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.225 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.196 beta= 92.498 gamma= 92.374 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405498 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 10:59:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088431524E+03 -0.23976E-05 0.40469E-03 - 20 -0.2088431566E+03 -0.40422E-07 0.13021E-06 - 30 -0.2088431566E+03 -0.73713E-09 0.19265E-08 - 40 -0.2088431566E+03 -0.48739E-09 0.28573E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088431566E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328407382E+02 ( 0.48508E+00/electron) - hartree energy : 0.4559733814E+02 ( 0.94994E+00/electron) - exc-corr energy : -0.5279369279E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020037502E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1492061080E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1446593495E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4189810262E+01 ( -0.87288E-01/electron) - V_Coul (planewave) : 0.9119467629E+02 ( 0.18999E+01/electron) - V_xc. (planewave) : -0.6826755069E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439469125E+00 - - orbital energies: - 0.6112983E+00 ( 16.634eV) - 0.6099598E+00 ( 16.598eV) - 0.6093488E+00 ( 16.581eV) - 0.5761142E+00 ( 15.677eV) - 0.5680235E+00 ( 15.457eV) - 0.5577232E+00 ( 15.177eV) - 0.5283583E+00 ( 14.377eV) - 0.5153540E+00 ( 14.024eV) - 0.4939411E+00 ( 13.441eV) - 0.4924385E+00 ( 13.400eV) - 0.4782009E+00 ( 13.013eV) - 0.4681526E+00 ( 12.739eV) - 0.4581049E+00 ( 12.466eV) - 0.4509885E+00 ( 12.272eV) - 0.4482386E+00 ( 12.197eV) - 0.4395604E+00 ( 11.961eV) - 0.4191648E+00 ( 11.406eV) - 0.4158049E+00 ( 11.315eV) - 0.3899214E+00 ( 10.610eV) - 0.3624973E+00 ( 9.864eV) - 0.3544384E+00 ( 9.645eV) - 0.3386205E+00 ( 9.214eV) - 0.3332853E+00 ( 9.069eV) - 0.3204756E+00 ( 8.721eV) - 0.3037297E+00 ( 8.265eV) - 0.3032038E+00 ( 8.251eV) - 0.2904967E+00 ( 7.905eV) - 0.2847637E+00 ( 7.749eV) - 0.2631609E+00 ( 7.161eV) - 0.2341146E+00 ( 6.371eV) - 0.2158630E+00 ( 5.874eV) - 0.2074839E+00 ( 5.646eV) - 0.1813691E+00 ( 4.935eV) - 0.1752608E+00 ( 4.769eV) - 0.1683194E+00 ( 4.580eV) - 0.1242448E+00 ( 3.381eV) - -0.5892463E-01 ( -1.603eV) - -0.7263303E-01 ( -1.976eV) - -0.1217950E+00 ( -3.314eV) - -0.1376623E+00 ( -3.746eV) - -0.1476348E+00 ( -4.017eV) - -0.1767826E+00 ( -4.811eV) - -0.1796140E+00 ( -4.888eV) - -0.2223513E+00 ( -6.051eV) - -0.2489507E+00 ( -6.774eV) - -0.2763484E+00 ( -7.520eV) - -0.3015978E+00 ( -8.207eV) - -0.4056928E+00 ( -11.040eV) - - Total PSPW energy : -0.2088431566E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312038E+01 - main loop : 0.110268E+02 - epilogue : 0.364890E-01 - total : 0.141836E+02 - cputime/step: 0.153149E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.910728E-01 0.126490E-02 - dot products : 0.194448E+01 0.270067E-01 - geodesic : 0.196555E+01 0.272993E-01 - ffm_dgemm : 0.406396E+00 0.564439E-02 - fmf_dgemm : 0.160811E+01 0.223348E-01 - m_diagonalize : 0.377765E-01 0.524673E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258719E+00 0.359332E-02 - local pseudopotentials : 0.596046E-03 0.827842E-05 - non-local pseudopotentials : 0.254475E+01 0.353438E-01 - hartree potentials : 0.934172E-02 0.129746E-03 - ion-ion interaction : 0.122310E+01 0.169876E-01 - structure factors : 0.871778E-01 0.121080E-02 - phase factors : 0.689030E-04 0.956986E-06 - masking and packing : 0.393765E+00 0.546896E-02 - queue fft : 0.345924E+01 0.480450E-01 - queue fft (serial) : 0.186401E+01 0.258890E-01 - queue fft (message passing): 0.134396E+01 0.186661E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.225 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.196 beta= 92.498 gamma= 92.374 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405497 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088432948E+03 -0.13760E-06 0.32108E-04 - 20 -0.2088432951E+03 -0.20168E-08 0.70886E-08 - 30 -0.2088432951E+03 -0.88129E-09 0.27527E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088432951E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328323304E+02 ( 0.48507E+00/electron) - hartree energy : 0.4560387893E+02 ( 0.95008E+00/electron) - exc-corr energy : -0.5279415390E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019966985E+03 ( -0.96189E+01/ion) - - kinetic (planewave) : 0.1492088635E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1446745323E+03 ( -0.30141E+01/electron) - V_nl (planewave) : -0.4190652740E+01 ( -0.87305E-01/electron) - V_Coul (planewave) : 0.9120775787E+02 ( 0.19002E+01/electron) - V_xc. (planewave) : -0.6826820325E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439554293E+00 - - orbital energies: - 0.6110503E+00 ( 16.628eV) - 0.6100108E+00 ( 16.599eV) - 0.6094393E+00 ( 16.584eV) - 0.5761068E+00 ( 15.677eV) - 0.5680349E+00 ( 15.457eV) - 0.5578077E+00 ( 15.179eV) - 0.5283500E+00 ( 14.377eV) - 0.5154300E+00 ( 14.026eV) - 0.4938968E+00 ( 13.440eV) - 0.4923702E+00 ( 13.398eV) - 0.4782322E+00 ( 13.013eV) - 0.4681733E+00 ( 12.740eV) - 0.4580752E+00 ( 12.465eV) - 0.4509117E+00 ( 12.270eV) - 0.4482575E+00 ( 12.198eV) - 0.4395402E+00 ( 11.961eV) - 0.4191458E+00 ( 11.406eV) - 0.4158532E+00 ( 11.316eV) - 0.3899162E+00 ( 10.610eV) - 0.3625115E+00 ( 9.865eV) - 0.3543442E+00 ( 9.642eV) - 0.3385302E+00 ( 9.212eV) - 0.3333080E+00 ( 9.070eV) - 0.3205023E+00 ( 8.721eV) - 0.3037305E+00 ( 8.265eV) - 0.3031612E+00 ( 8.250eV) - 0.2905144E+00 ( 7.905eV) - 0.2847468E+00 ( 7.748eV) - 0.2631882E+00 ( 7.162eV) - 0.2341027E+00 ( 6.370eV) - 0.2158725E+00 ( 5.874eV) - 0.2074817E+00 ( 5.646eV) - 0.1813951E+00 ( 4.936eV) - 0.1752688E+00 ( 4.769eV) - 0.1682796E+00 ( 4.579eV) - 0.1242333E+00 ( 3.381eV) - -0.5901913E-01 ( -1.606eV) - -0.7255466E-01 ( -1.974eV) - -0.1218422E+00 ( -3.316eV) - -0.1376926E+00 ( -3.747eV) - -0.1476413E+00 ( -4.018eV) - -0.1768633E+00 ( -4.813eV) - -0.1795717E+00 ( -4.886eV) - -0.2223779E+00 ( -6.051eV) - -0.2489562E+00 ( -6.774eV) - -0.2762944E+00 ( -7.518eV) - -0.3016427E+00 ( -8.208eV) - -0.4057007E+00 ( -11.040eV) - - Total PSPW energy : -0.2088432951E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311260E+01 - main loop : 0.801098E+01 - epilogue : 0.409820E-01 - total : 0.111646E+02 - cputime/step: 0.157078E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.632818E-01 0.124082E-02 - dot products : 0.147810E+01 0.289823E-01 - geodesic : 0.143816E+01 0.281992E-01 - ffm_dgemm : 0.276231E+00 0.541629E-02 - fmf_dgemm : 0.111130E+01 0.217901E-01 - m_diagonalize : 0.258038E-01 0.505957E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.182339E+00 0.357527E-02 - local pseudopotentials : 0.593901E-03 0.116451E-04 - non-local pseudopotentials : 0.193697E+01 0.379797E-01 - hartree potentials : 0.706697E-02 0.138568E-03 - ion-ion interaction : 0.904247E+00 0.177303E-01 - structure factors : 0.665312E-01 0.130453E-02 - phase factors : 0.653267E-04 0.128092E-05 - masking and packing : 0.257400E+00 0.504705E-02 - queue fft : 0.238361E+01 0.467374E-01 - queue fft (serial) : 0.130306E+01 0.255502E-01 - queue fft (message passing): 0.895426E+00 0.175574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:17 2011 <<< -warning: line search wanted E= -208.860053 found E= -208.837698 Giving up search, set alpha= 0.02 - - -------- - Step 104 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17873334 5.08753095 3.37330627 - 2 Si 14.0000 4.08526019 6.06503700 7.01939321 - 3 Si 14.0000 1.13678341 9.88927548 4.32768665 - 4 Si 14.0000 4.12721011 1.26329248 6.06501283 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79875416 8.00910221 8.89784584 - 7 Mg 12.0000 4.46523936 3.14346574 1.49485365 - 8 O 8.0000 0.60843423 8.31109878 1.84544532 - 9 O 8.0000 4.65555929 2.84146917 8.54725416 - 10 O 8.0000 3.51889082 6.92905939 4.06225314 - 11 O 8.0000 1.74510270 4.22350856 6.33044634 - 12 O 8.0000 1.57237818 4.49965293 0.52902161 - 13 O 8.0000 3.69161534 6.65291502 9.86367787 - 14 O 8.0000 1.85180501 1.44711511 2.59654287 - 15 O 8.0000 3.41218851 9.70545285 7.79615661 - 16 O 8.0000 4.77078590 10.55042100 3.71763434 - 17 O 8.0000 0.49320763 0.60214696 6.67506514 - 18 O 8.0000 0.04046140 7.52085399 5.79973306 - 19 O 8.0000 5.22353212 3.63171396 4.59296642 - 20 H 1.0000 4.91054573 7.40693684 2.69901705 - 21 H 1.0000 0.35344779 3.74563111 7.69368243 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - a= 6.677 b= 11.003 c= 9.780 - alpha= 87.197 beta= 92.496 gamma= 92.360 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.197 beta= 92.496 gamma= 92.360 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405249 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569490E+03 -0.46575E-06 0.77400E-04 - 20 -0.2088569498E+03 -0.58567E-08 0.24188E-07 - 30 -0.2088569499E+03 -0.74552E-09 0.22553E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569499E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328157071E+02 ( 0.48503E+00/electron) - hartree energy : 0.4560831725E+02 ( 0.95017E+00/electron) - exc-corr energy : -0.5279640910E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020049529E+03 ( -0.96193E+01/ion) - - kinetic (planewave) : 0.1492392859E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1446968184E+03 ( -0.30145E+01/electron) - V_nl (planewave) : -0.4206372626E+01 ( -0.87633E-01/electron) - V_Coul (planewave) : 0.9121663450E+02 ( 0.19003E+01/electron) - V_xc. (planewave) : -0.6827115868E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439983777E+00 - - orbital energies: - 0.6110101E+00 ( 16.627eV) - 0.6099851E+00 ( 16.599eV) - 0.6092710E+00 ( 16.579eV) - 0.5758439E+00 ( 15.670eV) - 0.5679964E+00 ( 15.456eV) - 0.5570818E+00 ( 15.159eV) - 0.5283400E+00 ( 14.377eV) - 0.5149123E+00 ( 14.012eV) - 0.4942170E+00 ( 13.448eV) - 0.4926725E+00 ( 13.406eV) - 0.4783396E+00 ( 13.016eV) - 0.4681488E+00 ( 12.739eV) - 0.4579797E+00 ( 12.462eV) - 0.4510155E+00 ( 12.273eV) - 0.4483528E+00 ( 12.200eV) - 0.4394140E+00 ( 11.957eV) - 0.4190320E+00 ( 11.403eV) - 0.4159088E+00 ( 11.318eV) - 0.3900141E+00 ( 10.613eV) - 0.3624860E+00 ( 9.864eV) - 0.3546267E+00 ( 9.650eV) - 0.3384624E+00 ( 9.210eV) - 0.3331435E+00 ( 9.065eV) - 0.3201834E+00 ( 8.713eV) - 0.3034502E+00 ( 8.257eV) - 0.3032321E+00 ( 8.251eV) - 0.2906281E+00 ( 7.908eV) - 0.2846497E+00 ( 7.746eV) - 0.2631760E+00 ( 7.161eV) - 0.2341795E+00 ( 6.372eV) - 0.2157346E+00 ( 5.870eV) - 0.2074087E+00 ( 5.644eV) - 0.1812992E+00 ( 4.933eV) - 0.1749599E+00 ( 4.761eV) - 0.1683330E+00 ( 4.581eV) - 0.1240803E+00 ( 3.376eV) - -0.5876999E-01 ( -1.599eV) - -0.7248988E-01 ( -1.973eV) - -0.1216452E+00 ( -3.310eV) - -0.1375032E+00 ( -3.742eV) - -0.1474795E+00 ( -4.013eV) - -0.1766587E+00 ( -4.807eV) - -0.1795903E+00 ( -4.887eV) - -0.2221904E+00 ( -6.046eV) - -0.2489450E+00 ( -6.774eV) - -0.2762705E+00 ( -7.518eV) - -0.3015568E+00 ( -8.206eV) - -0.4056842E+00 ( -11.039eV) - - Total PSPW energy : -0.2088569499E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00830 0.00228 -0.01093 ) - 2 Si ( -0.00830 -0.00228 0.01093 ) - 3 Si ( 0.00282 -0.00103 -0.00461 ) - 4 Si ( -0.00282 0.00103 0.00461 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00298 0.00275 -0.00407 ) - 7 Mg ( 0.00298 -0.00275 0.00407 ) - 8 O ( 0.01247 0.00514 0.00001 ) - 9 O ( -0.01247 -0.00514 -0.00001 ) - 10 O ( -0.00042 0.00551 0.01240 ) - 11 O ( 0.00042 -0.00551 -0.01240 ) - 12 O ( -0.00941 -0.00401 0.02348 ) - 13 O ( 0.00941 0.00401 -0.02348 ) - 14 O ( -0.00440 0.00242 0.00401 ) - 15 O ( 0.00440 -0.00242 -0.00401 ) - 16 O ( -0.01506 0.01216 0.04662 ) - 17 O ( 0.01506 -0.01216 -0.04662 ) - 18 O ( -0.00964 0.00602 0.01686 ) - 19 O ( 0.00964 -0.00602 -0.01686 ) - 20 H ( -0.00141 0.00097 -0.00559 ) - 21 H ( 0.00141 -0.00097 0.00559 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.929095E-01 - |F|/nion = 0.442426E-02 - max|Fatom|= 0.504755E-01 ( 2.596eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00159 0.02968 -0.00283 ) - ( 0.04839 -0.02108 -0.00174 ) - ( 0.00076 0.00012 0.02349 ) - =================================================== - |S| = 0.65061E-01 - pressure = 0.270E-03 au - = 0.795E-01 Mbar - = 0.795E+01 GPa - = 0.785E+05 atm - - - dE/da = -0.00314 - dE/db = -0.02134 - dE/dc = 0.02357 - dE/dalpha = 0.02575 - dE/dbeta = -0.00267 - dE/dgamma = -0.32251 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312687E+01 - main loop : 0.135559E+02 - epilogue : 0.404122E-01 - total : 0.167232E+02 - cputime/step: 0.237823E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.990281E-01 0.173734E-02 - dot products : 0.187484E+01 0.328918E-01 - geodesic : 0.164601E+01 0.288774E-01 - ffm_dgemm : 0.307889E+00 0.540156E-02 - fmf_dgemm : 0.122928E+01 0.215664E-01 - m_diagonalize : 0.297692E-01 0.522266E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.203758E+00 0.357470E-02 - local pseudopotentials : 0.526571E-02 0.923809E-04 - non-local pseudopotentials : 0.242405E+01 0.425272E-01 - hartree potentials : 0.829124E-02 0.145460E-03 - ion-ion interaction : 0.186238E+01 0.326734E-01 - structure factors : 0.871897E-01 0.152964E-02 - phase factors : 0.598431E-04 0.104988E-05 - masking and packing : 0.300345E+00 0.526921E-02 - queue fft : 0.265462E+01 0.465724E-01 - queue fft (serial) : 0.145146E+01 0.254642E-01 - queue fft (message passing): 0.996831E+00 0.174883E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:33 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 104 -208.85694985 2.3D-03 0.47555 0.10681 0.00020 0.00160 7793.5 - ok ok - - Forcing step in negative mode 1 eval=-4.8D+01 grad= 1.7D-02 step=-9.0D-03 - Limiting step in negative mode 2 eval=-8.5D-02 grad= 4.8D-02 step=-9.0D-02 - Restricting overall step due to large component. alpha= 0.93 - Restricting overall step due to uphill motion. alpha= 0.46 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987055061418 48.00000000000000 1.2944938581682663E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.237 0.598 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.375 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.678 b= 11.005 c= 9.779 - alpha= 87.187 beta= 92.503 gamma= 92.484 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63408860 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088386171E+03 -0.90340E-05 0.11891E-02 - 20 -0.2088386354E+03 -0.18313E-06 0.63448E-06 - 30 -0.2088386357E+03 -0.28645E-08 0.75858E-08 - 40 -0.2088386357E+03 -0.63051E-09 0.85602E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:00:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088386357E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2327219068E+02 ( 0.48484E+00/electron) - hartree energy : 0.4556655514E+02 ( 0.94930E+00/electron) - exc-corr energy : -0.5279549811E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020186079E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1492074399E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1446143064E+03 ( -0.30128E+01/electron) - V_nl (planewave) : -0.4184218301E+01 ( -0.87171E-01/electron) - V_Coul (planewave) : 0.9113311028E+02 ( 0.18986E+01/electron) - V_xc. (planewave) : -0.6826983478E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440279473E+00 - - orbital energies: - 0.6109356E+00 ( 16.625eV) - 0.6094619E+00 ( 16.584eV) - 0.6085483E+00 ( 16.560eV) - 0.5755282E+00 ( 15.661eV) - 0.5675898E+00 ( 15.445eV) - 0.5575057E+00 ( 15.171eV) - 0.5285964E+00 ( 14.384eV) - 0.5149784E+00 ( 14.013eV) - 0.4941664E+00 ( 13.447eV) - 0.4921777E+00 ( 13.393eV) - 0.4775415E+00 ( 12.995eV) - 0.4679895E+00 ( 12.735eV) - 0.4582938E+00 ( 12.471eV) - 0.4500637E+00 ( 12.247eV) - 0.4482805E+00 ( 12.198eV) - 0.4397329E+00 ( 11.966eV) - 0.4188059E+00 ( 11.396eV) - 0.4157914E+00 ( 11.314eV) - 0.3900187E+00 ( 10.613eV) - 0.3620920E+00 ( 9.853eV) - 0.3538403E+00 ( 9.629eV) - 0.3386957E+00 ( 9.216eV) - 0.3330350E+00 ( 9.062eV) - 0.3206052E+00 ( 8.724eV) - 0.3038189E+00 ( 8.267eV) - 0.3038162E+00 ( 8.267eV) - 0.2898209E+00 ( 7.886eV) - 0.2848332E+00 ( 7.751eV) - 0.2630881E+00 ( 7.159eV) - 0.2343134E+00 ( 6.376eV) - 0.2159747E+00 ( 5.877eV) - 0.2074119E+00 ( 5.644eV) - 0.1819484E+00 ( 4.951eV) - 0.1751608E+00 ( 4.766eV) - 0.1690210E+00 ( 4.599eV) - 0.1249906E+00 ( 3.401eV) - -0.5930383E-01 ( -1.614eV) - -0.7341312E-01 ( -1.998eV) - -0.1225898E+00 ( -3.336eV) - -0.1382135E+00 ( -3.761eV) - -0.1483770E+00 ( -4.038eV) - -0.1768491E+00 ( -4.812eV) - -0.1791110E+00 ( -4.874eV) - -0.2226973E+00 ( -6.060eV) - -0.2484035E+00 ( -6.759eV) - -0.2765365E+00 ( -7.525eV) - -0.3017339E+00 ( -8.211eV) - -0.4051487E+00 ( -11.025eV) - - Total PSPW energy : -0.2088386357E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318461E+01 - main loop : 0.121688E+02 - epilogue : 0.401189E-01 - total : 0.153935E+02 - cputime/step: 0.150232E+00 ( 81 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.987220E-01 0.121879E-02 - dot products : 0.226954E+01 0.280190E-01 - geodesic : 0.214247E+01 0.264502E-01 - ffm_dgemm : 0.421496E+00 0.520366E-02 - fmf_dgemm : 0.171571E+01 0.211816E-01 - m_diagonalize : 0.405250E-01 0.500308E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290133E+00 0.358188E-02 - local pseudopotentials : 0.648022E-03 0.800027E-05 - non-local pseudopotentials : 0.298159E+01 0.368097E-01 - hartree potentials : 0.116169E-01 0.143419E-03 - ion-ion interaction : 0.120486E+01 0.148748E-01 - structure factors : 0.948095E-01 0.117049E-02 - phase factors : 0.569820E-04 0.703482E-06 - masking and packing : 0.400373E+00 0.494288E-02 - queue fft : 0.378517E+01 0.467305E-01 - queue fft (serial) : 0.206933E+01 0.255472E-01 - queue fft (message passing): 0.142376E+01 0.175773E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:00:49 2011 <<< - Line search: - step= 0.46 grad=-3.8D-03 hess= 9.3D-02 energy= -208.838636 mode=bracket - new step= 0.02 predicted energy= -208.856988 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:00:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995927105174 48.00000000000000 4.0728948263790699E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.197 beta= 92.496 gamma= 92.365 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405398 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:00:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088430424E+03 -0.80723E-05 0.10704E-02 - 20 -0.2088430591E+03 -0.16991E-06 0.60344E-06 - 30 -0.2088430594E+03 -0.26930E-08 0.73002E-08 - 40 -0.2088430594E+03 -0.87232E-09 0.58741E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088430594E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328394913E+02 ( 0.48508E+00/electron) - hartree energy : 0.4559526732E+02 ( 0.94990E+00/electron) - exc-corr energy : -0.5279357532E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020055704E+03 ( -0.96193E+01/ion) - - kinetic (planewave) : 0.1492058391E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1446552701E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4189750154E+01 ( -0.87286E-01/electron) - V_Coul (planewave) : 0.9119053464E+02 ( 0.18998E+01/electron) - V_xc. (planewave) : -0.6826740445E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439474670E+00 - - orbital energies: - 0.6112938E+00 ( 16.634eV) - 0.6099532E+00 ( 16.598eV) - 0.6093937E+00 ( 16.583eV) - 0.5760229E+00 ( 15.675eV) - 0.5680762E+00 ( 15.458eV) - 0.5577639E+00 ( 15.178eV) - 0.5283919E+00 ( 14.378eV) - 0.5152933E+00 ( 14.022eV) - 0.4939655E+00 ( 13.442eV) - 0.4924646E+00 ( 13.401eV) - 0.4782397E+00 ( 13.014eV) - 0.4681562E+00 ( 12.739eV) - 0.4581067E+00 ( 12.466eV) - 0.4510435E+00 ( 12.274eV) - 0.4482401E+00 ( 12.197eV) - 0.4395979E+00 ( 11.962eV) - 0.4191187E+00 ( 11.405eV) - 0.4157910E+00 ( 11.314eV) - 0.3899426E+00 ( 10.611eV) - 0.3625011E+00 ( 9.864eV) - 0.3544918E+00 ( 9.646eV) - 0.3386576E+00 ( 9.215eV) - 0.3332907E+00 ( 9.069eV) - 0.3204102E+00 ( 8.719eV) - 0.3037010E+00 ( 8.264eV) - 0.3032229E+00 ( 8.251eV) - 0.2904887E+00 ( 7.905eV) - 0.2847419E+00 ( 7.748eV) - 0.2631574E+00 ( 7.161eV) - 0.2341131E+00 ( 6.371eV) - 0.2158797E+00 ( 5.874eV) - 0.2074859E+00 ( 5.646eV) - 0.1813318E+00 ( 4.934eV) - 0.1751705E+00 ( 4.767eV) - 0.1682960E+00 ( 4.580eV) - 0.1242018E+00 ( 3.380eV) - -0.5890389E-01 ( -1.603eV) - -0.7259505E-01 ( -1.975eV) - -0.1217848E+00 ( -3.314eV) - -0.1376700E+00 ( -3.746eV) - -0.1476394E+00 ( -4.018eV) - -0.1767690E+00 ( -4.810eV) - -0.1796389E+00 ( -4.888eV) - -0.2223330E+00 ( -6.050eV) - -0.2489758E+00 ( -6.775eV) - -0.2763365E+00 ( -7.520eV) - -0.3016545E+00 ( -8.209eV) - -0.4057223E+00 ( -11.040eV) - - Total PSPW energy : -0.2088430594E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314060E+01 - main loop : 0.116587E+02 - epilogue : 0.405440E-01 - total : 0.148398E+02 - cputime/step: 0.153403E+00 ( 76 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.937982E-01 0.123419E-02 - dot products : 0.215066E+01 0.282981E-01 - geodesic : 0.209483E+01 0.275635E-01 - ffm_dgemm : 0.414677E+00 0.545628E-02 - fmf_dgemm : 0.168672E+01 0.221937E-01 - m_diagonalize : 0.393274E-01 0.517466E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272289E+00 0.358275E-02 - local pseudopotentials : 0.705957E-03 0.928891E-05 - non-local pseudopotentials : 0.283652E+01 0.373227E-01 - hartree potentials : 0.106270E-01 0.139829E-03 - ion-ion interaction : 0.120691E+01 0.158803E-01 - structure factors : 0.920403E-01 0.121106E-02 - phase factors : 0.638962E-04 0.840739E-06 - masking and packing : 0.379807E+00 0.499746E-02 - queue fft : 0.355701E+01 0.468028E-01 - queue fft (serial) : 0.194225E+01 0.255559E-01 - queue fft (message passing): 0.134246E+01 0.176639E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.197 beta= 92.496 gamma= 92.361 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405286 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569685E+03 -0.22366E-06 0.23820E-04 - 20 -0.2088569690E+03 -0.38504E-08 0.13282E-07 - 30 -0.2088569690E+03 -0.79895E-09 0.85784E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569690E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328141941E+02 ( 0.48503E+00/electron) - hartree energy : 0.4560803997E+02 ( 0.95017E+00/electron) - exc-corr energy : -0.5279644219E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020051074E+03 ( -0.96193E+01/ion) - - kinetic (planewave) : 0.1492394592E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1446965165E+03 ( -0.30145E+01/electron) - V_nl (planewave) : -0.4206402071E+01 ( -0.87633E-01/electron) - V_Coul (planewave) : 0.9121607993E+02 ( 0.19003E+01/electron) - V_xc. (planewave) : -0.6827120117E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439995726E+00 - - orbital energies: - 0.6110051E+00 ( 16.626eV) - 0.6099810E+00 ( 16.599eV) - 0.6092611E+00 ( 16.579eV) - 0.5758382E+00 ( 15.669eV) - 0.5679919E+00 ( 15.456eV) - 0.5570766E+00 ( 15.159eV) - 0.5283407E+00 ( 14.377eV) - 0.5149084E+00 ( 14.011eV) - 0.4942175E+00 ( 13.448eV) - 0.4926693E+00 ( 13.406eV) - 0.4783316E+00 ( 13.016eV) - 0.4681478E+00 ( 12.739eV) - 0.4579824E+00 ( 12.462eV) - 0.4510048E+00 ( 12.273eV) - 0.4483527E+00 ( 12.200eV) - 0.4394118E+00 ( 11.957eV) - 0.4190285E+00 ( 11.402eV) - 0.4159089E+00 ( 11.318eV) - 0.3900156E+00 ( 10.613eV) - 0.3624813E+00 ( 9.864eV) - 0.3546194E+00 ( 9.650eV) - 0.3384621E+00 ( 9.210eV) - 0.3331401E+00 ( 9.065eV) - 0.3201866E+00 ( 8.713eV) - 0.3034502E+00 ( 8.257eV) - 0.3032374E+00 ( 8.252eV) - 0.2906203E+00 ( 7.908eV) - 0.2846520E+00 ( 7.746eV) - 0.2631758E+00 ( 7.161eV) - 0.2341824E+00 ( 6.372eV) - 0.2157364E+00 ( 5.871eV) - 0.2074064E+00 ( 5.644eV) - 0.1813057E+00 ( 4.934eV) - 0.1749577E+00 ( 4.761eV) - 0.1683412E+00 ( 4.581eV) - 0.1240860E+00 ( 3.377eV) - -0.5877514E-01 ( -1.599eV) - -0.7249919E-01 ( -1.973eV) - -0.1216539E+00 ( -3.310eV) - -0.1375086E+00 ( -3.742eV) - -0.1474874E+00 ( -4.013eV) - -0.1766592E+00 ( -4.807eV) - -0.1795837E+00 ( -4.887eV) - -0.2221945E+00 ( -6.046eV) - -0.2489379E+00 ( -6.774eV) - -0.2762719E+00 ( -7.518eV) - -0.3015568E+00 ( -8.206eV) - -0.4056768E+00 ( -11.039eV) - - Total PSPW energy : -0.2088569690E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317351E+01 - main loop : 0.848253E+01 - epilogue : 0.374441E-01 - total : 0.116935E+02 - cputime/step: 0.154228E+00 ( 55 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.692282E-01 0.125869E-02 - dot products : 0.157417E+01 0.286213E-01 - geodesic : 0.157840E+01 0.286982E-01 - ffm_dgemm : 0.307093E+00 0.558352E-02 - fmf_dgemm : 0.119433E+01 0.217152E-01 - m_diagonalize : 0.286546E-01 0.520992E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.196702E+00 0.357641E-02 - local pseudopotentials : 0.632763E-03 0.115048E-04 - non-local pseudopotentials : 0.197967E+01 0.359939E-01 - hartree potentials : 0.769210E-02 0.139856E-03 - ion-ion interaction : 0.894853E+00 0.162701E-01 - structure factors : 0.672030E-01 0.122187E-02 - phase factors : 0.572205E-04 0.104037E-05 - masking and packing : 0.287031E+00 0.521874E-02 - queue fft : 0.259078E+01 0.471052E-01 - queue fft (serial) : 0.140873E+01 0.256133E-01 - queue fft (message passing): 0.986032E+00 0.179279E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:15 2011 <<< -warning: line search wanted E= -208.856988 found E= -208.843059 Backtracked to alpha= 0.01 - - -------- - Step 105 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17878104 5.08754737 3.37322095 - 2 Si 14.0000 4.08520320 6.06490558 7.01945988 - 3 Si 14.0000 1.13675691 9.88928818 4.32761239 - 4 Si 14.0000 4.12722734 1.26316478 6.06506843 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79868316 8.00906328 8.89781341 - 7 Mg 12.0000 4.46530109 3.14338967 1.49486742 - 8 O 8.0000 0.60842342 8.31109579 1.84546301 - 9 O 8.0000 4.65556083 2.84135717 8.54721781 - 10 O 8.0000 3.51890598 6.92895688 4.06225416 - 11 O 8.0000 1.74507827 4.22349607 6.33042666 - 12 O 8.0000 1.57240917 4.49964557 0.52901721 - 13 O 8.0000 3.69157508 6.65280738 9.86366361 - 14 O 8.0000 1.85181498 1.44708396 2.59646432 - 15 O 8.0000 3.41216927 9.70536900 7.79621651 - 16 O 8.0000 4.77077130 10.55038747 3.71768371 - 17 O 8.0000 0.49321295 0.60206549 6.67499711 - 18 O 8.0000 0.04041907 7.52090816 5.79972640 - 19 O 8.0000 5.22356518 3.63154479 4.59295442 - 20 H 1.0000 4.91044163 7.40700381 2.69902353 - 21 H 1.0000 0.35354262 3.74544915 7.69365729 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - a= 6.677 b= 11.003 c= 9.780 - alpha= 87.197 beta= 92.496 gamma= 92.361 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:15 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.197 beta= 92.496 gamma= 92.361 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405286 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569690E+03 -0.32259E-09 0.37330E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569690E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328142041E+02 ( 0.48503E+00/electron) - hartree energy : 0.4560804105E+02 ( 0.95017E+00/electron) - exc-corr energy : -0.5279644244E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020051074E+03 ( -0.96193E+01/ion) - - kinetic (planewave) : 0.1492394605E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1446965179E+03 ( -0.30145E+01/electron) - V_nl (planewave) : -0.4206402746E+01 ( -0.87633E-01/electron) - V_Coul (planewave) : 0.9121608210E+02 ( 0.19003E+01/electron) - V_xc. (planewave) : -0.6827120151E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439995674E+00 - - orbital energies: - 0.6110051E+00 ( 16.626eV) - 0.6099810E+00 ( 16.599eV) - 0.6092611E+00 ( 16.579eV) - 0.5758382E+00 ( 15.669eV) - 0.5679919E+00 ( 15.456eV) - 0.5570766E+00 ( 15.159eV) - 0.5283407E+00 ( 14.377eV) - 0.5149084E+00 ( 14.011eV) - 0.4942175E+00 ( 13.448eV) - 0.4926693E+00 ( 13.406eV) - 0.4783316E+00 ( 13.016eV) - 0.4681479E+00 ( 12.739eV) - 0.4579824E+00 ( 12.462eV) - 0.4510048E+00 ( 12.273eV) - 0.4483527E+00 ( 12.200eV) - 0.4394118E+00 ( 11.957eV) - 0.4190285E+00 ( 11.402eV) - 0.4159089E+00 ( 11.318eV) - 0.3900156E+00 ( 10.613eV) - 0.3624813E+00 ( 9.864eV) - 0.3546194E+00 ( 9.650eV) - 0.3384621E+00 ( 9.210eV) - 0.3331401E+00 ( 9.065eV) - 0.3201866E+00 ( 8.713eV) - 0.3034502E+00 ( 8.257eV) - 0.3032374E+00 ( 8.252eV) - 0.2906203E+00 ( 7.908eV) - 0.2846520E+00 ( 7.746eV) - 0.2631758E+00 ( 7.161eV) - 0.2341824E+00 ( 6.372eV) - 0.2157364E+00 ( 5.871eV) - 0.2074064E+00 ( 5.644eV) - 0.1813057E+00 ( 4.934eV) - 0.1749577E+00 ( 4.761eV) - 0.1683412E+00 ( 4.581eV) - 0.1240860E+00 ( 3.377eV) - -0.5877510E-01 ( -1.599eV) - -0.7249915E-01 ( -1.973eV) - -0.1216539E+00 ( -3.310eV) - -0.1375086E+00 ( -3.742eV) - -0.1474874E+00 ( -4.013eV) - -0.1766592E+00 ( -4.807eV) - -0.1795837E+00 ( -4.887eV) - -0.2221945E+00 ( -6.046eV) - -0.2489378E+00 ( -6.774eV) - -0.2762719E+00 ( -7.518eV) - -0.3015568E+00 ( -8.206eV) - -0.4056768E+00 ( -11.039eV) - - Total PSPW energy : -0.2088569690E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00826 0.00226 -0.01088 ) - 2 Si ( -0.00826 -0.00226 0.01088 ) - 3 Si ( 0.00282 -0.00104 -0.00458 ) - 4 Si ( -0.00282 0.00104 0.00458 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00297 0.00276 -0.00407 ) - 7 Mg ( 0.00297 -0.00276 0.00407 ) - 8 O ( 0.01247 0.00514 -0.00001 ) - 9 O ( -0.01247 -0.00514 0.00001 ) - 10 O ( -0.00041 0.00552 0.01241 ) - 11 O ( 0.00041 -0.00552 -0.01241 ) - 12 O ( -0.00942 -0.00404 0.02347 ) - 13 O ( 0.00942 0.00404 -0.02347 ) - 14 O ( -0.00441 0.00241 0.00403 ) - 15 O ( 0.00441 -0.00241 -0.00403 ) - 16 O ( -0.01508 0.01211 0.04658 ) - 17 O ( 0.01508 -0.01211 -0.04658 ) - 18 O ( -0.00964 0.00597 0.01684 ) - 19 O ( 0.00964 -0.00597 -0.01684 ) - 20 H ( -0.00141 0.00096 -0.00558 ) - 21 H ( 0.00141 -0.00096 0.00558 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.928272E-01 - |F|/nion = 0.442034E-02 - max|Fatom|= 0.504335E-01 ( 2.593eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00157 0.02964 -0.00284 ) - ( 0.04832 -0.02108 -0.00175 ) - ( 0.00073 0.00010 0.02345 ) - =================================================== - |S| = 0.64981E-01 - pressure = 0.267E-03 au - = 0.785E-01 Mbar - = 0.785E+01 GPa - = 0.775E+05 atm - - - dE/da = -0.00311 - dE/db = -0.02134 - dE/dc = 0.02354 - dE/dalpha = 0.02589 - dE/dbeta = -0.00247 - dE/dgamma = -0.32207 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224365E+00 - main loop : 0.564642E+01 - epilogue : 0.406129E-01 - total : 0.591140E+01 - cputime/step: 0.141160E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346491E-01 0.866228E-02 - dot products : 0.325844E+00 0.814610E-01 - geodesic : 0.445302E-01 0.111325E-01 - ffm_dgemm : 0.140748E-01 0.351870E-02 - fmf_dgemm : 0.409200E-01 0.102300E-01 - m_diagonalize : 0.247502E-02 0.618756E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143139E-01 0.357848E-02 - local pseudopotentials : 0.527549E-02 0.131887E-02 - non-local pseudopotentials : 0.540390E+00 0.135098E+00 - hartree potentials : 0.596762E-03 0.149190E-03 - ion-ion interaction : 0.126578E+01 0.316444E+00 - structure factors : 0.330451E-01 0.826126E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.480483E-01 0.120121E-01 - queue fft : 0.189110E+00 0.472775E-01 - queue fft (serial) : 0.102348E+00 0.255871E-01 - queue fft (message passing): 0.721741E-01 0.180435E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:21 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 105 -208.85696900 -1.9D-05 0.47518 0.10671 0.00002 0.00015 7841.4 - ok ok - - Forcing step in negative mode 1 eval=-5.9D+01 grad= 1.0D-02 step=-9.0D-03 - Limiting step in negative mode 2 eval=-1.1D-02 grad= 4.5D-02 step=-9.0D-02 - Restricting overall step due to large component. alpha= 0.92 - Restricting overall step due to uphill motion. alpha= 0.83 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979210728421 47.99999999999999 2.0789271579246815E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.274 0.599 > - a2=< -0.099 11.009 0.107 > - a3=< -1.287 0.381 9.683 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.025 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.679 b= 11.010 c= 9.775 - alpha= 87.150 beta= 92.510 gamma= 92.809 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63419884 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088533440E+03 -0.14467E-03 0.22355E-01 - 20 -0.2088536396E+03 -0.29397E-05 0.10340E-04 - 30 -0.2088536453E+03 -0.47158E-07 0.11931E-06 - 40 -0.2088536454E+03 -0.10597E-08 0.25247E-08 - 50 -0.2088536454E+03 -0.80246E-09 0.41556E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088536454E+03 ( -0.99454E+01/ion) - total orbital energy: 0.2324188956E+02 ( 0.48421E+00/electron) - hartree energy : 0.4547938351E+02 ( 0.94749E+00/electron) - exc-corr energy : -0.5280328353E+02 ( -0.11001E+01/electron) - ion-ion energy : -0.2020925982E+03 ( -0.96235E+01/ion) - - kinetic (planewave) : 0.1492689433E+03 ( 0.31098E+01/electron) - V_local (planewave) : -0.1445041804E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.4201910056E+01 ( -0.87540E-01/electron) - V_Coul (planewave) : 0.9095876703E+02 ( 0.18950E+01/electron) - V_xc. (planewave) : -0.6827973028E+02 ( -0.14225E+01/electron) - Virial Coefficient : -0.8442952094E+00 - - orbital energies: - 0.6094063E+00 ( 16.583eV) - 0.6082211E+00 ( 16.551eV) - 0.6049830E+00 ( 16.463eV) - 0.5730803E+00 ( 15.594eV) - 0.5659996E+00 ( 15.402eV) - 0.5559361E+00 ( 15.128eV) - 0.5285599E+00 ( 14.383eV) - 0.5139465E+00 ( 13.985eV) - 0.4950596E+00 ( 13.471eV) - 0.4917513E+00 ( 13.381eV) - 0.4752920E+00 ( 12.933eV) - 0.4681855E+00 ( 12.740eV) - 0.4594691E+00 ( 12.503eV) - 0.4486278E+00 ( 12.208eV) - 0.4470983E+00 ( 12.166eV) - 0.4387713E+00 ( 11.940eV) - 0.4177850E+00 ( 11.369eV) - 0.4159260E+00 ( 11.318eV) - 0.3907740E+00 ( 10.634eV) - 0.3608189E+00 ( 9.818eV) - 0.3512672E+00 ( 9.559eV) - 0.3390101E+00 ( 9.225eV) - 0.3319117E+00 ( 9.032eV) - 0.3216234E+00 ( 8.752eV) - 0.3048742E+00 ( 8.296eV) - 0.3040699E+00 ( 8.274eV) - 0.2882158E+00 ( 7.843eV) - 0.2853516E+00 ( 7.765eV) - 0.2633711E+00 ( 7.167eV) - 0.2356570E+00 ( 6.413eV) - 0.2164935E+00 ( 5.891eV) - 0.2070942E+00 ( 5.635eV) - 0.1831218E+00 ( 4.983eV) - 0.1757284E+00 ( 4.782eV) - 0.1717623E+00 ( 4.674eV) - 0.1271242E+00 ( 3.459eV) - -0.6068731E-01 ( -1.651eV) - -0.7597744E-01 ( -2.067eV) - -0.1253313E+00 ( -3.410eV) - -0.1395630E+00 ( -3.798eV) - -0.1503274E+00 ( -4.091eV) - -0.1764733E+00 ( -4.802eV) - -0.1766803E+00 ( -4.808eV) - -0.2238971E+00 ( -6.093eV) - -0.2461241E+00 ( -6.697eV) - -0.2765591E+00 ( -7.526eV) - -0.3011474E+00 ( -8.195eV) - -0.4026555E+00 ( -10.957eV) - - Total PSPW energy : -0.2088536454E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317371E+01 - main loop : 0.146361E+02 - epilogue : 0.408120E-01 - total : 0.178506E+02 - cputime/step: 0.152460E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119528E+00 0.124508E-02 - dot products : 0.275459E+01 0.286936E-01 - geodesic : 0.269155E+01 0.280370E-01 - ffm_dgemm : 0.517155E+00 0.538703E-02 - fmf_dgemm : 0.204897E+01 0.213435E-01 - m_diagonalize : 0.482810E-01 0.502927E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343546E+00 0.357860E-02 - local pseudopotentials : 0.693083E-03 0.721961E-05 - non-local pseudopotentials : 0.350000E+01 0.364583E-01 - hartree potentials : 0.134087E-01 0.139674E-03 - ion-ion interaction : 0.150558E+01 0.156831E-01 - structure factors : 0.114978E+00 0.119769E-02 - phase factors : 0.591278E-04 0.615915E-06 - masking and packing : 0.480283E+00 0.500294E-02 - queue fft : 0.450785E+01 0.469568E-01 - queue fft (serial) : 0.245533E+01 0.255763E-01 - queue fft (message passing): 0.170812E+01 0.177929E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:39 2011 <<< - Line search: - step= 0.83 grad=-8.9D-03 hess= 1.5D-02 energy= -208.853645 mode=bracket - new step= 0.29 predicted energy= -208.858247 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99981830694973 48.00000000000001 1.8169305027271321E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.241 0.599 > - a2=< -0.096 11.005 0.106 > - a3=< -1.287 0.376 9.686 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.678 b= 11.006 c= 9.778 - alpha= 87.181 beta= 92.501 gamma= 92.516 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63409680 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:01:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088391368E+03 -0.61276E-04 0.96068E-02 - 20 -0.2088392622E+03 -0.12367E-05 0.43899E-05 - 30 -0.2088392646E+03 -0.20323E-07 0.51496E-07 - 40 -0.2088392646E+03 -0.55252E-09 0.11179E-08 - 50 -0.2088392646E+03 -0.23667E-09 0.19141E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:01:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088392646E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2327050635E+02 ( 0.48480E+00/electron) - hartree energy : 0.4554663758E+02 ( 0.94889E+00/electron) - exc-corr energy : -0.5279519514E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020373017E+03 ( -0.96208E+01/ion) - - kinetic (planewave) : 0.1492061486E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1445763541E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4183199913E+01 ( -0.87150E-01/electron) - V_Coul (planewave) : 0.9109327516E+02 ( 0.18978E+01/electron) - V_xc. (planewave) : -0.6826936340E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440378861E+00 - - orbital energies: - 0.6106471E+00 ( 16.617eV) - 0.6093469E+00 ( 16.581eV) - 0.6080828E+00 ( 16.547eV) - 0.5752844E+00 ( 15.654eV) - 0.5673724E+00 ( 15.439eV) - 0.5573058E+00 ( 15.165eV) - 0.5285389E+00 ( 14.382eV) - 0.5149091E+00 ( 14.012eV) - 0.4942452E+00 ( 13.449eV) - 0.4920954E+00 ( 13.391eV) - 0.4772025E+00 ( 12.985eV) - 0.4681224E+00 ( 12.738eV) - 0.4585048E+00 ( 12.477eV) - 0.4495787E+00 ( 12.234eV) - 0.4483277E+00 ( 12.200eV) - 0.4395658E+00 ( 11.961eV) - 0.4186789E+00 ( 11.393eV) - 0.4157934E+00 ( 11.314eV) - 0.3901895E+00 ( 10.618eV) - 0.3619299E+00 ( 9.849eV) - 0.3534730E+00 ( 9.619eV) - 0.3388485E+00 ( 9.221eV) - 0.3328322E+00 ( 9.057eV) - 0.3207784E+00 ( 8.729eV) - 0.3039349E+00 ( 8.271eV) - 0.3038733E+00 ( 8.269eV) - 0.2897299E+00 ( 7.884eV) - 0.2848633E+00 ( 7.752eV) - 0.2631756E+00 ( 7.161eV) - 0.2345853E+00 ( 6.383eV) - 0.2160772E+00 ( 5.880eV) - 0.2074694E+00 ( 5.646eV) - 0.1819464E+00 ( 4.951eV) - 0.1754828E+00 ( 4.775eV) - 0.1695499E+00 ( 4.614eV) - 0.1254596E+00 ( 3.414eV) - -0.5955066E-01 ( -1.620eV) - -0.7380769E-01 ( -2.008eV) - -0.1230853E+00 ( -3.349eV) - -0.1384048E+00 ( -3.766eV) - -0.1486693E+00 ( -4.046eV) - -0.1766941E+00 ( -4.808eV) - -0.1787219E+00 ( -4.863eV) - -0.2229017E+00 ( -6.066eV) - -0.2480233E+00 ( -6.749eV) - -0.2764769E+00 ( -7.523eV) - -0.3015200E+00 ( -8.205eV) - -0.4046926E+00 ( -11.012eV) - - Total PSPW energy : -0.2088392646E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318253E+01 - main loop : 0.145293E+02 - epilogue : 0.406220E-01 - total : 0.177525E+02 - cputime/step: 0.152941E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115926E+00 0.122027E-02 - dot products : 0.270396E+01 0.284628E-01 - geodesic : 0.268924E+01 0.283078E-01 - ffm_dgemm : 0.513343E+00 0.540361E-02 - fmf_dgemm : 0.207218E+01 0.218124E-01 - m_diagonalize : 0.488896E-01 0.514628E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340227E+00 0.358134E-02 - local pseudopotentials : 0.638008E-03 0.671587E-05 - non-local pseudopotentials : 0.344877E+01 0.363028E-01 - hartree potentials : 0.133224E-01 0.140235E-03 - ion-ion interaction : 0.150373E+01 0.158288E-01 - structure factors : 0.115218E+00 0.121283E-02 - phase factors : 0.519753E-04 0.547108E-06 - masking and packing : 0.482225E+00 0.507605E-02 - queue fft : 0.448683E+01 0.472298E-01 - queue fft (serial) : 0.243779E+01 0.256609E-01 - queue fft (message passing): 0.170352E+01 0.179318E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:01:57 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:01:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995904505064 48.00000000000000 4.0954949355409553E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.228 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.287 0.374 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.193 beta= 92.497 gamma= 92.400 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63406321 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088420360E+03 -0.10286E-04 0.15025E-02 - 20 -0.2088420571E+03 -0.21423E-06 0.76022E-06 - 30 -0.2088420575E+03 -0.36458E-08 0.95144E-08 - 40 -0.2088420575E+03 -0.81825E-09 0.10769E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088420575E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328067813E+02 ( 0.48501E+00/electron) - hartree energy : 0.4558323767E+02 ( 0.94965E+00/electron) - exc-corr energy : -0.5279379326E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020133541E+03 ( -0.96197E+01/ion) - - kinetic (planewave) : 0.1492035580E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446353202E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4186385633E+01 ( -0.87216E-01/electron) - V_Coul (planewave) : 0.9116647533E+02 ( 0.18993E+01/electron) - V_xc. (planewave) : -0.6826764937E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439670043E+00 - - orbital energies: - 0.6111882E+00 ( 16.631eV) - 0.6098259E+00 ( 16.594eV) - 0.6090645E+00 ( 16.574eV) - 0.5758388E+00 ( 15.669eV) - 0.5679183E+00 ( 15.454eV) - 0.5577300E+00 ( 15.177eV) - 0.5284763E+00 ( 14.381eV) - 0.5151617E+00 ( 14.018eV) - 0.4939815E+00 ( 13.442eV) - 0.4923796E+00 ( 13.398eV) - 0.4779782E+00 ( 13.007eV) - 0.4681983E+00 ( 12.740eV) - 0.4581834E+00 ( 12.468eV) - 0.4506831E+00 ( 12.264eV) - 0.4482077E+00 ( 12.196eV) - 0.4395152E+00 ( 11.960eV) - 0.4189995E+00 ( 11.402eV) - 0.4157830E+00 ( 11.314eV) - 0.3900016E+00 ( 10.613eV) - 0.3623415E+00 ( 9.860eV) - 0.3542686E+00 ( 9.640eV) - 0.3386832E+00 ( 9.216eV) - 0.3331586E+00 ( 9.066eV) - 0.3205302E+00 ( 8.722eV) - 0.3037692E+00 ( 8.266eV) - 0.3033405E+00 ( 8.254eV) - 0.2903069E+00 ( 7.900eV) - 0.2848141E+00 ( 7.750eV) - 0.2631714E+00 ( 7.161eV) - 0.2342476E+00 ( 6.374eV) - 0.2159522E+00 ( 5.876eV) - 0.2074456E+00 ( 5.645eV) - 0.1814585E+00 ( 4.938eV) - 0.1752076E+00 ( 4.768eV) - 0.1686054E+00 ( 4.588eV) - 0.1246003E+00 ( 3.391eV) - -0.5909087E-01 ( -1.608eV) - -0.7291907E-01 ( -1.984eV) - -0.1221076E+00 ( -3.323eV) - -0.1378365E+00 ( -3.751eV) - -0.1478861E+00 ( -4.024eV) - -0.1767439E+00 ( -4.809eV) - -0.1794293E+00 ( -4.883eV) - -0.2224673E+00 ( -6.054eV) - -0.2487547E+00 ( -6.769eV) - -0.2763749E+00 ( -7.521eV) - -0.3016023E+00 ( -8.207eV) - -0.4054642E+00 ( -11.033eV) - - Total PSPW energy : -0.2088420575E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312716E+01 - main loop : 0.117472E+02 - epilogue : 0.405219E-01 - total : 0.149149E+02 - cputime/step: 0.152562E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.948222E-01 0.123146E-02 - dot products : 0.217223E+01 0.282108E-01 - geodesic : 0.212776E+01 0.276332E-01 - ffm_dgemm : 0.428270E+00 0.556195E-02 - fmf_dgemm : 0.170848E+01 0.221881E-01 - m_diagonalize : 0.408864E-01 0.530992E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275848E+00 0.358244E-02 - local pseudopotentials : 0.654936E-03 0.850566E-05 - non-local pseudopotentials : 0.280558E+01 0.364361E-01 - hartree potentials : 0.109231E-01 0.141859E-03 - ion-ion interaction : 0.120172E+01 0.156068E-01 - structure factors : 0.918479E-01 0.119283E-02 - phase factors : 0.579357E-04 0.752412E-06 - masking and packing : 0.388460E+00 0.504493E-02 - queue fft : 0.363255E+01 0.471759E-01 - queue fft (serial) : 0.197556E+01 0.256566E-01 - queue fft (message passing): 0.137688E+01 0.178815E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995348903462 48.00000000000001 4.6510965383106395E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.219 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.495 gamma= 92.323 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404294 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088587715E+03 -0.50400E-05 0.68827E-03 - 20 -0.2088587818E+03 -0.98381E-07 0.35277E-06 - 30 -0.2088587820E+03 -0.16678E-08 0.46441E-08 - 40 -0.2088587820E+03 -0.78097E-09 0.23126E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088587820E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328459132E+02 ( 0.48510E+00/electron) - hartree energy : 0.4562135871E+02 ( 0.95044E+00/electron) - exc-corr energy : -0.5279616776E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019967285E+03 ( -0.96189E+01/ion) - - kinetic (planewave) : 0.1492408463E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447197880E+03 ( -0.30150E+01/electron) - V_nl (planewave) : -0.4208302792E+01 ( -0.87673E-01/electron) - V_Coul (planewave) : 0.9124271742E+02 ( 0.19009E+01/electron) - V_xc. (planewave) : -0.6827088166E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439797690E+00 - - orbital energies: - 0.6112891E+00 ( 16.634eV) - 0.6102043E+00 ( 16.605eV) - 0.6096569E+00 ( 16.590eV) - 0.5761642E+00 ( 15.678eV) - 0.5683683E+00 ( 15.466eV) - 0.5570552E+00 ( 15.158eV) - 0.5282933E+00 ( 14.376eV) - 0.5150059E+00 ( 14.014eV) - 0.4942067E+00 ( 13.448eV) - 0.4927281E+00 ( 13.408eV) - 0.4787279E+00 ( 13.027eV) - 0.4680731E+00 ( 12.737eV) - 0.4578554E+00 ( 12.459eV) - 0.4513913E+00 ( 12.283eV) - 0.4482895E+00 ( 12.199eV) - 0.4392549E+00 ( 11.953eV) - 0.4191918E+00 ( 11.407eV) - 0.4159858E+00 ( 11.320eV) - 0.3899419E+00 ( 10.611eV) - 0.3625302E+00 ( 9.865eV) - 0.3548562E+00 ( 9.656eV) - 0.3382557E+00 ( 9.204eV) - 0.3331168E+00 ( 9.065eV) - 0.3201041E+00 ( 8.711eV) - 0.3033545E+00 ( 8.255eV) - 0.3030466E+00 ( 8.246eV) - 0.2907652E+00 ( 7.912eV) - 0.2845954E+00 ( 7.744eV) - 0.2632014E+00 ( 7.162eV) - 0.2340180E+00 ( 6.368eV) - 0.2157041E+00 ( 5.870eV) - 0.2074574E+00 ( 5.645eV) - 0.1811374E+00 ( 4.929eV) - 0.1748312E+00 ( 4.757eV) - 0.1680403E+00 ( 4.573eV) - 0.1237584E+00 ( 3.368eV) - -0.5862169E-01 ( -1.595eV) - -0.7220048E-01 ( -1.965eV) - -0.1213663E+00 ( -3.303eV) - -0.1372788E+00 ( -3.736eV) - -0.1471810E+00 ( -4.005eV) - -0.1766671E+00 ( -4.807eV) - -0.1798115E+00 ( -4.893eV) - -0.2220456E+00 ( -6.042eV) - -0.2491988E+00 ( -6.781eV) - -0.2762748E+00 ( -7.518eV) - -0.3015780E+00 ( -8.206eV) - -0.4059367E+00 ( -11.046eV) - - Total PSPW energy : -0.2088587820E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316575E+01 - main loop : 0.112451E+02 - epilogue : 0.365958E-01 - total : 0.144475E+02 - cputime/step: 0.151961E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.912757E-01 0.123346E-02 - dot products : 0.207898E+01 0.280944E-01 - geodesic : 0.200159E+01 0.270485E-01 - ffm_dgemm : 0.405411E+00 0.547852E-02 - fmf_dgemm : 0.158922E+01 0.214759E-01 - m_diagonalize : 0.380540E-01 0.514243E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264392E+00 0.357287E-02 - local pseudopotentials : 0.824213E-03 0.111380E-04 - non-local pseudopotentials : 0.269854E+01 0.364668E-01 - hartree potentials : 0.105107E-01 0.142036E-03 - ion-ion interaction : 0.119218E+01 0.161105E-01 - structure factors : 0.900362E-01 0.121670E-02 - phase factors : 0.550747E-04 0.744253E-06 - masking and packing : 0.369694E+00 0.499586E-02 - queue fft : 0.345652E+01 0.467097E-01 - queue fft (serial) : 0.188633E+01 0.254910E-01 - queue fft (message passing): 0.130526E+01 0.176387E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.211 0.598 > - a2=< -0.094 11.001 0.106 > - a3=< -1.288 0.372 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.020 0.572 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.782 - alpha= 87.209 beta= 92.492 gamma= 92.245 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402437 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088572441E+03 -0.39225E-05 0.66238E-03 - 20 -0.2088572523E+03 -0.82577E-07 0.29277E-06 - 30 -0.2088572524E+03 -0.13923E-08 0.35650E-08 - 40 -0.2088572524E+03 -0.94815E-09 0.62151E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088572524E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2329212904E+02 ( 0.48525E+00/electron) - hartree energy : 0.4564414472E+02 ( 0.95092E+00/electron) - exc-corr energy : -0.5279472395E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019795733E+03 ( -0.96181E+01/ion) - - kinetic (planewave) : 0.1492334379E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1447534667E+03 ( -0.30157E+01/electron) - V_nl (planewave) : -0.4207071167E+01 ( -0.87647E-01/electron) - V_Coul (planewave) : 0.9128828943E+02 ( 0.19018E+01/electron) - V_xc. (planewave) : -0.6826906048E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439215141E+00 - - orbital energies: - 0.6116646E+00 ( 16.644eV) - 0.6104853E+00 ( 16.612eV) - 0.6103456E+00 ( 16.608eV) - 0.5765167E+00 ( 15.688eV) - 0.5686877E+00 ( 15.475eV) - 0.5573849E+00 ( 15.167eV) - 0.5282914E+00 ( 14.376eV) - 0.5152153E+00 ( 14.020eV) - 0.4941838E+00 ( 13.448eV) - 0.4929200E+00 ( 13.413eV) - 0.4792684E+00 ( 13.042eV) - 0.4680552E+00 ( 12.737eV) - 0.4576240E+00 ( 12.453eV) - 0.4521246E+00 ( 12.303eV) - 0.4482677E+00 ( 12.198eV) - 0.4394126E+00 ( 11.957eV) - 0.4194119E+00 ( 11.413eV) - 0.4159709E+00 ( 11.319eV) - 0.3897812E+00 ( 10.607eV) - 0.3628251E+00 ( 9.873eV) - 0.3553614E+00 ( 9.670eV) - 0.3381988E+00 ( 9.203eV) - 0.3333725E+00 ( 9.072eV) - 0.3198703E+00 ( 8.704eV) - 0.3032866E+00 ( 8.253eV) - 0.3027896E+00 ( 8.239eV) - 0.2911591E+00 ( 7.923eV) - 0.2844713E+00 ( 7.741eV) - 0.2631599E+00 ( 7.161eV) - 0.2337555E+00 ( 6.361eV) - 0.2155771E+00 ( 5.866eV) - 0.2075278E+00 ( 5.647eV) - 0.1808401E+00 ( 4.921eV) - 0.1747715E+00 ( 4.756eV) - 0.1674155E+00 ( 4.556eV) - 0.1232477E+00 ( 3.354eV) - -0.5827168E-01 ( -1.586eV) - -0.7158450E-01 ( -1.948eV) - -0.1207407E+00 ( -3.286eV) - -0.1369418E+00 ( -3.726eV) - -0.1466631E+00 ( -3.991eV) - -0.1767280E+00 ( -4.809eV) - -0.1802916E+00 ( -4.906eV) - -0.2217726E+00 ( -6.035eV) - -0.2497195E+00 ( -6.795eV) - -0.2762536E+00 ( -7.517eV) - -0.3016988E+00 ( -8.210eV) - -0.4065113E+00 ( -11.062eV) - - Total PSPW energy : -0.2088572524E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312461E+01 - main loop : 0.111096E+02 - epilogue : 0.370440E-01 - total : 0.142713E+02 - cputime/step: 0.154300E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.895491E-01 0.124374E-02 - dot products : 0.208540E+01 0.289639E-01 - geodesic : 0.202957E+01 0.281885E-01 - ffm_dgemm : 0.389222E+00 0.540587E-02 - fmf_dgemm : 0.153930E+01 0.213792E-01 - m_diagonalize : 0.368121E-01 0.511279E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257339E+00 0.357415E-02 - local pseudopotentials : 0.644922E-03 0.895725E-05 - non-local pseudopotentials : 0.267091E+01 0.370959E-01 - hartree potentials : 0.101438E-01 0.140886E-03 - ion-ion interaction : 0.119453E+01 0.165907E-01 - structure factors : 0.900273E-01 0.125038E-02 - phase factors : 0.536442E-04 0.745058E-06 - masking and packing : 0.357352E+00 0.496322E-02 - queue fft : 0.336024E+01 0.466700E-01 - queue fft (serial) : 0.183487E+01 0.254843E-01 - queue fft (message passing): 0.126529E+01 0.175735E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:41 2011 <<< -warning: line search wanted E= -208.858247 found E= -208.839265 Flipped sign to alpha=-0.07 - - -------- - Step 106 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17689906 5.08714723 3.37566829 - 2 Si 14.0000 4.08734433 6.06839251 7.01741625 - 3 Si 14.0000 1.13691941 9.88866938 4.32999662 - 4 Si 14.0000 4.12732398 1.26687036 6.06308792 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80131419 8.01046838 8.89896025 - 7 Mg 12.0000 4.46292920 3.14507136 1.49412430 - 8 O 8.0000 0.60824514 8.31116126 1.84477350 - 9 O 8.0000 4.65599825 2.84437848 8.54831104 - 10 O 8.0000 3.51818770 6.93179424 4.06235363 - 11 O 8.0000 1.74605570 4.22374550 6.33073091 - 12 O 8.0000 1.57133436 4.49999128 0.52902862 - 13 O 8.0000 3.69290903 6.65554846 9.86405592 - 14 O 8.0000 1.85156591 1.44744617 2.59921016 - 15 O 8.0000 3.41267748 9.70809357 7.79387439 - 16 O 8.0000 4.77117851 10.55077111 3.71569895 - 17 O 8.0000 0.49306488 0.60476863 6.67738560 - 18 O 8.0000 0.04178639 7.51910993 5.79997043 - 19 O 8.0000 5.22245700 3.63642981 4.59311411 - 20 H 1.0000 4.91289510 7.40508481 2.69995305 - 21 H 1.0000 0.35134830 3.75045493 7.69313149 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.219 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.495 gamma= 92.323 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.219 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.495 gamma= 92.323 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404294 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:02:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088587737E+03 -0.39215E-05 0.66239E-03 - 20 -0.2088587818E+03 -0.81385E-07 0.29113E-06 - 30 -0.2088587820E+03 -0.13358E-08 0.34419E-08 - 40 -0.2088587820E+03 -0.91208E-09 0.59642E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:02:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088587820E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328460561E+02 ( 0.48510E+00/electron) - hartree energy : 0.4562137398E+02 ( 0.95045E+00/electron) - exc-corr energy : -0.5279616985E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019967285E+03 ( -0.96189E+01/ion) - - kinetic (planewave) : 0.1492408610E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447198079E+03 ( -0.30150E+01/electron) - V_nl (planewave) : -0.4208310755E+01 ( -0.87673E-01/electron) - V_Coul (planewave) : 0.9124274797E+02 ( 0.19009E+01/electron) - V_xc. (planewave) : -0.6827088473E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439796886E+00 - - orbital energies: - 0.6112894E+00 ( 16.634eV) - 0.6102044E+00 ( 16.605eV) - 0.6096567E+00 ( 16.590eV) - 0.5761644E+00 ( 15.678eV) - 0.5683685E+00 ( 15.466eV) - 0.5570550E+00 ( 15.158eV) - 0.5282931E+00 ( 14.376eV) - 0.5150056E+00 ( 14.014eV) - 0.4942070E+00 ( 13.448eV) - 0.4927283E+00 ( 13.408eV) - 0.4787279E+00 ( 13.027eV) - 0.4680735E+00 ( 12.737eV) - 0.4578556E+00 ( 12.459eV) - 0.4513915E+00 ( 12.283eV) - 0.4482893E+00 ( 12.199eV) - 0.4392555E+00 ( 11.953eV) - 0.4191920E+00 ( 11.407eV) - 0.4159857E+00 ( 11.320eV) - 0.3899422E+00 ( 10.611eV) - 0.3625300E+00 ( 9.865eV) - 0.3548563E+00 ( 9.656eV) - 0.3382558E+00 ( 9.204eV) - 0.3331170E+00 ( 9.065eV) - 0.3201043E+00 ( 8.711eV) - 0.3033546E+00 ( 8.255eV) - 0.3030470E+00 ( 8.246eV) - 0.2907654E+00 ( 7.912eV) - 0.2845953E+00 ( 7.744eV) - 0.2632017E+00 ( 7.162eV) - 0.2340181E+00 ( 6.368eV) - 0.2157043E+00 ( 5.870eV) - 0.2074578E+00 ( 5.645eV) - 0.1811378E+00 ( 4.929eV) - 0.1748315E+00 ( 4.757eV) - 0.1680407E+00 ( 4.573eV) - 0.1237588E+00 ( 3.368eV) - -0.5862210E-01 ( -1.595eV) - -0.7220110E-01 ( -1.965eV) - -0.1213661E+00 ( -3.303eV) - -0.1372782E+00 ( -3.736eV) - -0.1471805E+00 ( -4.005eV) - -0.1766669E+00 ( -4.807eV) - -0.1798116E+00 ( -4.893eV) - -0.2220450E+00 ( -6.042eV) - -0.2491990E+00 ( -6.781eV) - -0.2762748E+00 ( -7.518eV) - -0.3015773E+00 ( -8.206eV) - -0.4059363E+00 ( -11.046eV) - - Total PSPW energy : -0.2088587820E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00972 0.00252 -0.01257 ) - 2 Si ( -0.00972 -0.00252 0.01257 ) - 3 Si ( 0.00396 -0.00021 -0.00563 ) - 4 Si ( -0.00396 0.00021 0.00563 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00328 0.00251 -0.00434 ) - 7 Mg ( 0.00328 -0.00251 0.00434 ) - 8 O ( 0.01537 0.00618 0.00009 ) - 9 O ( -0.01537 -0.00618 -0.00009 ) - 10 O ( 0.00162 0.00445 0.01284 ) - 11 O ( -0.00162 -0.00445 -0.01284 ) - 12 O ( -0.00428 0.00200 0.02035 ) - 13 O ( 0.00428 -0.00200 -0.02035 ) - 14 O ( -0.00394 0.00333 0.00277 ) - 15 O ( 0.00394 -0.00333 -0.00277 ) - 16 O ( -0.02120 0.01045 0.05060 ) - 17 O ( 0.02120 -0.01045 -0.05060 ) - 18 O ( -0.01275 0.00137 0.02192 ) - 19 O ( 0.01275 -0.00137 -0.02192 ) - 20 H ( -0.00081 0.00162 -0.00618 ) - 21 H ( 0.00081 -0.00162 0.00618 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.100793E+00 - |F|/nion = 0.479969E-02 - max|Fatom|= 0.558444E-01 ( 2.872eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00199 0.02908 -0.00102 ) - ( 0.04764 -0.02115 -0.00104 ) - ( 0.00359 0.00070 0.02470 ) - =================================================== - |S| = 0.64750E-01 - pressure = 0.520E-03 au - = 0.153E+00 Mbar - = 0.153E+02 GPa - = 0.151E+06 atm - - - dE/da = -0.00322 - dE/db = -0.02139 - dE/dc = 0.02457 - dE/dalpha = 0.01868 - dE/dbeta = -0.02181 - dE/dgamma = -0.31678 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314607E+01 - main loop : 0.156649E+02 - epilogue : 0.365331E-01 - total : 0.188475E+02 - cputime/step: 0.220632E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.117005E+00 0.164795E-02 - dot products : 0.222174E+01 0.312921E-01 - geodesic : 0.204677E+01 0.288277E-01 - ffm_dgemm : 0.402101E+00 0.566339E-02 - fmf_dgemm : 0.155735E+01 0.219344E-01 - m_diagonalize : 0.372176E-01 0.524192E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255323E+00 0.359609E-02 - local pseudopotentials : 0.460196E-02 0.648163E-04 - non-local pseudopotentials : 0.285330E+01 0.401873E-01 - hartree potentials : 0.963593E-02 0.135717E-03 - ion-ion interaction : 0.216324E+01 0.304682E-01 - structure factors : 0.104035E+00 0.146528E-02 - phase factors : 0.500679E-04 0.705182E-06 - masking and packing : 0.399046E+00 0.562037E-02 - queue fft : 0.339390E+01 0.478013E-01 - queue fft (serial) : 0.183112E+01 0.257904E-01 - queue fft (message passing): 0.131203E+01 0.184793E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:02:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 106 -208.85878197 -1.8D-03 0.52141 0.11432 0.00055 0.00432 7939.5 - ok - - Forcing step in negative mode 1 eval=-8.6D+01 grad= 1.2D-02 step=-9.0D-03 - Limiting step in negative mode 2 eval=-3.4D-03 grad= 4.8D-02 step=-9.0D-02 - Restricting overall step due to large component. alpha= 0.93 - Restricting overall step due to uphill motion. alpha= 0.84 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:02:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99963504085353 47.99999999999999 3.6495914646650363E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.294 0.597 > - a2=< -0.101 11.013 0.106 > - a3=< -1.287 0.382 9.680 > - reciprocal: b1=< 0.935 0.007 0.124 > - b2=< 0.027 0.571 -0.019 > - b3=< -0.058 -0.007 0.642 > - lattice: a= 6.680 b= 11.014 c= 9.773 - alpha= 87.144 beta= 92.530 gamma= 92.997 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63425175 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088446598E+03 -0.23164E-03 0.35910E-01 - 20 -0.2088451376E+03 -0.46286E-05 0.17487E-04 - 30 -0.2088451465E+03 -0.74619E-07 0.18991E-06 - 40 -0.2088451467E+03 -0.17417E-08 0.39064E-08 - 50 -0.2088451467E+03 -0.85113E-09 0.19632E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088451467E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2322812929E+02 ( 0.48392E+00/electron) - hartree energy : 0.4545783578E+02 ( 0.94704E+00/electron) - exc-corr energy : -0.5280442830E+02 ( -0.11001E+01/electron) - ion-ion energy : -0.2020923679E+03 ( -0.96234E+01/ion) - - kinetic (planewave) : 0.1492693347E+03 ( 0.31098E+01/electron) - V_local (planewave) : -0.1444792748E+03 ( -0.30100E+01/electron) - V_nl (planewave) : -0.4196246161E+01 ( -0.87422E-01/electron) - V_Coul (planewave) : 0.9091567155E+02 ( 0.18941E+01/electron) - V_xc. (planewave) : -0.6828135599E+02 ( -0.14225E+01/electron) - Virial Coefficient : -0.8443878018E+00 - - orbital energies: - 0.6091257E+00 ( 16.575eV) - 0.6069852E+00 ( 16.517eV) - 0.6038605E+00 ( 16.432eV) - 0.5716580E+00 ( 15.556eV) - 0.5663018E+00 ( 15.410eV) - 0.5571534E+00 ( 15.161eV) - 0.5294877E+00 ( 14.408eV) - 0.5133274E+00 ( 13.968eV) - 0.4954137E+00 ( 13.481eV) - 0.4914054E+00 ( 13.372eV) - 0.4748000E+00 ( 12.920eV) - 0.4689841E+00 ( 12.762eV) - 0.4591502E+00 ( 12.494eV) - 0.4491619E+00 ( 12.222eV) - 0.4457999E+00 ( 12.131eV) - 0.4389466E+00 ( 11.944eV) - 0.4166347E+00 ( 11.337eV) - 0.4164146E+00 ( 11.331eV) - 0.3908911E+00 ( 10.637eV) - 0.3605348E+00 ( 9.811eV) - 0.3506593E+00 ( 9.542eV) - 0.3389557E+00 ( 9.224eV) - 0.3316821E+00 ( 9.026eV) - 0.3217619E+00 ( 8.756eV) - 0.3050870E+00 ( 8.302eV) - 0.3046619E+00 ( 8.290eV) - 0.2874621E+00 ( 7.822eV) - 0.2852558E+00 ( 7.762eV) - 0.2631846E+00 ( 7.162eV) - 0.2361066E+00 ( 6.425eV) - 0.2165980E+00 ( 5.894eV) - 0.2068876E+00 ( 5.630eV) - 0.1829190E+00 ( 4.978eV) - 0.1755603E+00 ( 4.777eV) - 0.1719801E+00 ( 4.680eV) - 0.1278146E+00 ( 3.478eV) - -0.6146312E-01 ( -1.673eV) - -0.7631060E-01 ( -2.077eV) - -0.1260988E+00 ( -3.431eV) - -0.1403172E+00 ( -3.818eV) - -0.1510016E+00 ( -4.109eV) - -0.1760720E+00 ( -4.791eV) - -0.1767451E+00 ( -4.810eV) - -0.2244708E+00 ( -6.108eV) - -0.2459012E+00 ( -6.691eV) - -0.2762615E+00 ( -7.518eV) - -0.3015217E+00 ( -8.205eV) - -0.4023849E+00 ( -10.950eV) - - Total PSPW energy : -0.2088451467E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315023E+01 - main loop : 0.146221E+02 - epilogue : 0.403800E-01 - total : 0.178127E+02 - cputime/step: 0.152313E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119581E+00 0.124563E-02 - dot products : 0.280285E+01 0.291964E-01 - geodesic : 0.271387E+01 0.282695E-01 - ffm_dgemm : 0.530402E+00 0.552502E-02 - fmf_dgemm : 0.203230E+01 0.211698E-01 - m_diagonalize : 0.494075E-01 0.514661E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343244E+00 0.357545E-02 - local pseudopotentials : 0.715017E-03 0.744810E-05 - non-local pseudopotentials : 0.346923E+01 0.361378E-01 - hartree potentials : 0.134027E-01 0.139611E-03 - ion-ion interaction : 0.150203E+01 0.156462E-01 - structure factors : 0.114716E+00 0.119496E-02 - phase factors : 0.522137E-04 0.543892E-06 - masking and packing : 0.481559E+00 0.501624E-02 - queue fft : 0.448255E+01 0.466933E-01 - queue fft (serial) : 0.245576E+01 0.255809E-01 - queue fft (message passing): 0.168194E+01 0.175202E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:17 2011 <<< - Line search: - step= 0.84 grad=-1.3D-02 hess= 3.5D-02 energy= -208.845147 mode=bracket - new step= 0.18 predicted energy= -208.859943 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99968244062605 48.00000000000001 3.1755937394706280E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.236 0.598 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.375 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.678 b= 11.005 c= 9.779 - alpha= 87.188 beta= 92.502 gamma= 92.470 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63407765 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088382872E+03 -0.13978E-03 0.21928E-01 - 20 -0.2088385764E+03 -0.27822E-05 0.10802E-04 - 30 -0.2088385817E+03 -0.45741E-07 0.11768E-06 - 40 -0.2088385818E+03 -0.10906E-08 0.25049E-08 - 50 -0.2088385818E+03 -0.83219E-09 0.44548E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088385818E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2327505901E+02 ( 0.48490E+00/electron) - hartree energy : 0.4556730525E+02 ( 0.94932E+00/electron) - exc-corr energy : -0.5279419263E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020203118E+03 ( -0.96200E+01/ion) - - kinetic (planewave) : 0.1492013070E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446097353E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4182954357E+01 ( -0.87145E-01/electron) - V_Coul (planewave) : 0.9113461050E+02 ( 0.18986E+01/electron) - V_xc. (planewave) : -0.6826816888E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440023115E+00 - - orbital energies: - 0.6107585E+00 ( 16.620eV) - 0.6094251E+00 ( 16.583eV) - 0.6087512E+00 ( 16.565eV) - 0.5754532E+00 ( 15.659eV) - 0.5677259E+00 ( 15.449eV) - 0.5577630E+00 ( 15.178eV) - 0.5286260E+00 ( 14.385eV) - 0.5150813E+00 ( 14.016eV) - 0.4941694E+00 ( 13.447eV) - 0.4922189E+00 ( 13.394eV) - 0.4776372E+00 ( 12.997eV) - 0.4681083E+00 ( 12.738eV) - 0.4582203E+00 ( 12.469eV) - 0.4501294E+00 ( 12.249eV) - 0.4484069E+00 ( 12.202eV) - 0.4397822E+00 ( 11.967eV) - 0.4187216E+00 ( 11.394eV) - 0.4159085E+00 ( 11.318eV) - 0.3900629E+00 ( 10.614eV) - 0.3621936E+00 ( 9.856eV) - 0.3539308E+00 ( 9.631eV) - 0.3388077E+00 ( 9.219eV) - 0.3330976E+00 ( 9.064eV) - 0.3205698E+00 ( 8.723eV) - 0.3039202E+00 ( 8.270eV) - 0.3035062E+00 ( 8.259eV) - 0.2900035E+00 ( 7.891eV) - 0.2847250E+00 ( 7.748eV) - 0.2630826E+00 ( 7.159eV) - 0.2343719E+00 ( 6.378eV) - 0.2159674E+00 ( 5.877eV) - 0.2075202E+00 ( 5.647eV) - 0.1815830E+00 ( 4.941eV) - 0.1753466E+00 ( 4.771eV) - 0.1688533E+00 ( 4.595eV) - 0.1250254E+00 ( 3.402eV) - -0.5933561E-01 ( -1.615eV) - -0.7318050E-01 ( -1.991eV) - -0.1225295E+00 ( -3.334eV) - -0.1381792E+00 ( -3.760eV) - -0.1482528E+00 ( -4.034eV) - -0.1768101E+00 ( -4.811eV) - -0.1791294E+00 ( -4.874eV) - -0.2227034E+00 ( -6.060eV) - -0.2485183E+00 ( -6.763eV) - -0.2763554E+00 ( -7.520eV) - -0.3017020E+00 ( -8.210eV) - -0.4052286E+00 ( -11.027eV) - - Total PSPW energy : -0.2088385818E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318391E+01 - main loop : 0.145427E+02 - epilogue : 0.389321E-01 - total : 0.177656E+02 - cputime/step: 0.153081E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115982E+00 0.122086E-02 - dot products : 0.271613E+01 0.285908E-01 - geodesic : 0.271914E+01 0.286226E-01 - ffm_dgemm : 0.519481E+00 0.546822E-02 - fmf_dgemm : 0.207788E+01 0.218724E-01 - m_diagonalize : 0.483086E-01 0.508512E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340075E+00 0.357973E-02 - local pseudopotentials : 0.696898E-03 0.733576E-05 - non-local pseudopotentials : 0.343866E+01 0.361964E-01 - hartree potentials : 0.133767E-01 0.140808E-03 - ion-ion interaction : 0.150076E+01 0.157975E-01 - structure factors : 0.113545E+00 0.119521E-02 - phase factors : 0.519753E-04 0.547108E-06 - masking and packing : 0.481436E+00 0.506775E-02 - queue fft : 0.448617E+01 0.472229E-01 - queue fft (serial) : 0.243965E+01 0.256805E-01 - queue fft (message passing): 0.170491E+01 0.179464E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:35 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995931785111 47.99999999999999 4.0682148892301484E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405104 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088568650E+03 -0.71175E-05 0.10038E-02 - 20 -0.2088568793E+03 -0.13504E-06 0.49535E-06 - 30 -0.2088568795E+03 -0.22928E-08 0.60286E-08 - 40 -0.2088568795E+03 -0.70476E-09 0.50478E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:03:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088568795E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328163636E+02 ( 0.48503E+00/electron) - hartree energy : 0.4561050600E+02 ( 0.95022E+00/electron) - exc-corr energy : -0.5279636293E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020027642E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1492391591E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447010466E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4206370963E+01 ( -0.87633E-01/electron) - V_Coul (planewave) : 0.9122101200E+02 ( 0.19004E+01/electron) - V_xc. (planewave) : -0.6827111725E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439978053E+00 - - orbital energies: - 0.6109743E+00 ( 16.626eV) - 0.6099945E+00 ( 16.599eV) - 0.6093467E+00 ( 16.581eV) - 0.5758333E+00 ( 15.669eV) - 0.5680436E+00 ( 15.457eV) - 0.5571499E+00 ( 15.161eV) - 0.5283647E+00 ( 14.378eV) - 0.5149262E+00 ( 14.012eV) - 0.4942123E+00 ( 13.448eV) - 0.4926770E+00 ( 13.407eV) - 0.4783779E+00 ( 13.017eV) - 0.4681487E+00 ( 12.739eV) - 0.4579418E+00 ( 12.461eV) - 0.4510541E+00 ( 12.274eV) - 0.4483748E+00 ( 12.201eV) - 0.4394397E+00 ( 11.958eV) - 0.4190124E+00 ( 11.402eV) - 0.4159368E+00 ( 11.318eV) - 0.3900038E+00 ( 10.613eV) - 0.3625106E+00 ( 9.864eV) - 0.3546701E+00 ( 9.651eV) - 0.3384589E+00 ( 9.210eV) - 0.3331738E+00 ( 9.066eV) - 0.3201624E+00 ( 8.712eV) - 0.3034527E+00 ( 8.257eV) - 0.3031804E+00 ( 8.250eV) - 0.2906383E+00 ( 7.909eV) - 0.2846320E+00 ( 7.745eV) - 0.2631569E+00 ( 7.161eV) - 0.2341646E+00 ( 6.372eV) - 0.2157268E+00 ( 5.870eV) - 0.2074084E+00 ( 5.644eV) - 0.1812504E+00 ( 4.932eV) - 0.1749302E+00 ( 4.760eV) - 0.1682432E+00 ( 4.578eV) - 0.1240312E+00 ( 3.375eV) - -0.5876551E-01 ( -1.599eV) - -0.7241796E-01 ( -1.971eV) - -0.1215914E+00 ( -3.309eV) - -0.1374955E+00 ( -3.741eV) - -0.1474439E+00 ( -4.012eV) - -0.1766836E+00 ( -4.808eV) - -0.1796226E+00 ( -4.888eV) - -0.2221813E+00 ( -6.046eV) - -0.2489988E+00 ( -6.776eV) - -0.2762463E+00 ( -7.517eV) - -0.3015930E+00 ( -8.207eV) - -0.4057451E+00 ( -11.041eV) - - Total PSPW energy : -0.2088568795E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316228E+01 - main loop : 0.114453E+02 - epilogue : 0.141616E+00 - total : 0.147492E+02 - cputime/step: 0.152604E+00 ( 75 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.929315E-01 0.123909E-02 - dot products : 0.213829E+01 0.285106E-01 - geodesic : 0.203487E+01 0.271317E-01 - ffm_dgemm : 0.409840E+00 0.546453E-02 - fmf_dgemm : 0.162295E+01 0.216394E-01 - m_diagonalize : 0.388024E-01 0.517365E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.268014E+00 0.357352E-02 - local pseudopotentials : 0.635862E-03 0.847816E-05 - non-local pseudopotentials : 0.278293E+01 0.371057E-01 - hartree potentials : 0.109174E-01 0.145566E-03 - ion-ion interaction : 0.119300E+01 0.159067E-01 - structure factors : 0.918388E-01 0.122452E-02 - phase factors : 0.510216E-04 0.680288E-06 - masking and packing : 0.368716E+00 0.491621E-02 - queue fft : 0.348639E+01 0.464852E-01 - queue fft (serial) : 0.190707E+01 0.254276E-01 - queue fft (message passing): 0.130903E+01 0.174537E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:03:50 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:03:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995373265326 48.00000000000000 4.6267346739625737E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.215 0.598 > - a2=< -0.094 11.001 0.106 > - a3=< -1.288 0.372 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.020 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.781 - alpha= 87.204 beta= 92.493 gamma= 92.286 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63403523 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:03:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088581738E+03 -0.29327E-05 0.43493E-03 - 20 -0.2088581797E+03 -0.56626E-07 0.20832E-06 - 30 -0.2088581798E+03 -0.97589E-09 0.28292E-08 - 40 -0.2088581798E+03 -0.67493E-09 0.43469E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088581798E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328812674E+02 ( 0.48517E+00/electron) - hartree energy : 0.4563024051E+02 ( 0.95063E+00/electron) - exc-corr energy : -0.5279553487E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019905994E+03 ( -0.96186E+01/ion) - - kinetic (planewave) : 0.1492375025E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447319878E+03 ( -0.30152E+01/electron) - V_nl (planewave) : -0.4207800847E+01 ( -0.87663E-01/electron) - V_Coul (planewave) : 0.9126048102E+02 ( 0.19013E+01/electron) - V_xc. (planewave) : -0.6827006821E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439525833E+00 - - orbital energies: - 0.6115042E+00 ( 16.640eV) - 0.6103279E+00 ( 16.608eV) - 0.6099144E+00 ( 16.597eV) - 0.5763481E+00 ( 15.683eV) - 0.5684757E+00 ( 15.469eV) - 0.5571457E+00 ( 15.161eV) - 0.5282682E+00 ( 14.375eV) - 0.5150915E+00 ( 14.016eV) - 0.4941947E+00 ( 13.448eV) - 0.4928159E+00 ( 13.410eV) - 0.4789516E+00 ( 13.033eV) - 0.4680622E+00 ( 12.737eV) - 0.4577783E+00 ( 12.457eV) - 0.4517067E+00 ( 12.292eV) - 0.4482558E+00 ( 12.198eV) - 0.4393081E+00 ( 11.954eV) - 0.4193180E+00 ( 11.410eV) - 0.4159515E+00 ( 11.319eV) - 0.3898733E+00 ( 10.609eV) - 0.3626486E+00 ( 9.868eV) - 0.3550585E+00 ( 9.662eV) - 0.3382300E+00 ( 9.204eV) - 0.3332109E+00 ( 9.067eV) - 0.3200118E+00 ( 8.708eV) - 0.3033190E+00 ( 8.254eV) - 0.3029733E+00 ( 8.244eV) - 0.2909446E+00 ( 7.917eV) - 0.2845537E+00 ( 7.743eV) - 0.2632007E+00 ( 7.162eV) - 0.2339035E+00 ( 6.365eV) - 0.2156494E+00 ( 5.868eV) - 0.2074904E+00 ( 5.646eV) - 0.1810443E+00 ( 4.927eV) - 0.1748276E+00 ( 4.757eV) - 0.1678259E+00 ( 4.567eV) - 0.1235608E+00 ( 3.362eV) - -0.5845476E-01 ( -1.591eV) - -0.7197328E-01 ( -1.959eV) - -0.1211165E+00 ( -3.296eV) - -0.1371230E+00 ( -3.731eV) - -0.1469672E+00 ( -3.999eV) - -0.1766718E+00 ( -4.808eV) - -0.1800140E+00 ( -4.898eV) - -0.2219209E+00 ( -6.039eV) - -0.2493973E+00 ( -6.787eV) - -0.2762892E+00 ( -7.518eV) - -0.3016001E+00 ( -8.207eV) - -0.4061536E+00 ( -11.052eV) - - Total PSPW energy : -0.2088581798E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316915E+01 - main loop : 0.108682E+02 - epilogue : 0.366859E-01 - total : 0.140741E+02 - cputime/step: 0.153074E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.896592E-01 0.126281E-02 - dot products : 0.195768E+01 0.275730E-01 - geodesic : 0.194741E+01 0.274282E-01 - ffm_dgemm : 0.399535E+00 0.562725E-02 - fmf_dgemm : 0.155851E+01 0.219508E-01 - m_diagonalize : 0.373681E-01 0.526311E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255163E+00 0.359385E-02 - local pseudopotentials : 0.645161E-03 0.908677E-05 - non-local pseudopotentials : 0.251969E+01 0.354886E-01 - hartree potentials : 0.976086E-02 0.137477E-03 - ion-ion interaction : 0.119970E+01 0.168971E-01 - structure factors : 0.876722E-01 0.123482E-02 - phase factors : 0.538826E-04 0.758910E-06 - masking and packing : 0.376665E+00 0.530514E-02 - queue fft : 0.337564E+01 0.475442E-01 - queue fft (serial) : 0.182615E+01 0.257204E-01 - queue fft (message passing): 0.129924E+01 0.182992E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995560700531 48.00000000000000 4.4392994688280396E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405104 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569045E+03 -0.25648E-05 0.37449E-03 - 20 -0.2088569096E+03 -0.46699E-07 0.17437E-06 - 30 -0.2088569096E+03 -0.76042E-09 0.22323E-08 - 40 -0.2088569096E+03 -0.64585E-09 0.33526E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569096E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328208627E+02 ( 0.48504E+00/electron) - hartree energy : 0.4561393009E+02 ( 0.95029E+00/electron) - exc-corr energy : -0.5279638533E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019998462E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492393588E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447072535E+03 ( -0.30147E+01/electron) - V_nl (planewave) : -0.4206713474E+01 ( -0.87640E-01/electron) - V_Coul (planewave) : 0.9122786018E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827116573E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439949993E+00 - - orbital energies: - 0.6109392E+00 ( 16.625eV) - 0.6100157E+00 ( 16.600eV) - 0.6093784E+00 ( 16.582eV) - 0.5758573E+00 ( 15.670eV) - 0.5680470E+00 ( 15.457eV) - 0.5571873E+00 ( 15.162eV) - 0.5283674E+00 ( 14.378eV) - 0.5150081E+00 ( 14.014eV) - 0.4942053E+00 ( 13.448eV) - 0.4926847E+00 ( 13.407eV) - 0.4783810E+00 ( 13.018eV) - 0.4681421E+00 ( 12.739eV) - 0.4579435E+00 ( 12.461eV) - 0.4510470E+00 ( 12.274eV) - 0.4483803E+00 ( 12.201eV) - 0.4394270E+00 ( 11.958eV) - 0.4190344E+00 ( 11.403eV) - 0.4159525E+00 ( 11.319eV) - 0.3900108E+00 ( 10.613eV) - 0.3625141E+00 ( 9.865eV) - 0.3546693E+00 ( 9.651eV) - 0.3384300E+00 ( 9.209eV) - 0.3331861E+00 ( 9.067eV) - 0.3201637E+00 ( 8.712eV) - 0.3034576E+00 ( 8.258eV) - 0.3031429E+00 ( 8.249eV) - 0.2906645E+00 ( 7.909eV) - 0.2846355E+00 ( 7.745eV) - 0.2631580E+00 ( 7.161eV) - 0.2341489E+00 ( 6.372eV) - 0.2157313E+00 ( 5.870eV) - 0.2074107E+00 ( 5.644eV) - 0.1812375E+00 ( 4.932eV) - 0.1749313E+00 ( 4.760eV) - 0.1682261E+00 ( 4.578eV) - 0.1240331E+00 ( 3.375eV) - -0.5877138E-01 ( -1.599eV) - -0.7235737E-01 ( -1.969eV) - -0.1215481E+00 ( -3.308eV) - -0.1375100E+00 ( -3.742eV) - -0.1474347E+00 ( -4.012eV) - -0.1766947E+00 ( -4.808eV) - -0.1796091E+00 ( -4.887eV) - -0.2221970E+00 ( -6.046eV) - -0.2490109E+00 ( -6.776eV) - -0.2762181E+00 ( -7.516eV) - -0.3016060E+00 ( -8.207eV) - -0.4057493E+00 ( -11.041eV) - - Total PSPW energy : -0.2088569096E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311914E+01 - main loop : 0.112072E+02 - epilogue : 0.385208E-01 - total : 0.143649E+02 - cputime/step: 0.151449E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.929127E-01 0.125558E-02 - dot products : 0.205839E+01 0.278160E-01 - geodesic : 0.196106E+01 0.265009E-01 - ffm_dgemm : 0.390791E+00 0.528096E-02 - fmf_dgemm : 0.156100E+01 0.210946E-01 - m_diagonalize : 0.372872E-01 0.503882E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264915E+00 0.357993E-02 - local pseudopotentials : 0.583172E-03 0.788070E-05 - non-local pseudopotentials : 0.268752E+01 0.363179E-01 - hartree potentials : 0.102494E-01 0.138505E-03 - ion-ion interaction : 0.119819E+01 0.161917E-01 - structure factors : 0.904353E-01 0.122210E-02 - phase factors : 0.612736E-04 0.828021E-06 - masking and packing : 0.376477E+00 0.508753E-02 - queue fft : 0.347579E+01 0.469701E-01 - queue fft (serial) : 0.189251E+01 0.255745E-01 - queue fft (message passing): 0.131926E+01 0.178278E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:18 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.198 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405104 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569630E+03 -0.15911E-06 0.36063E-04 - 20 -0.2088569633E+03 -0.32330E-08 0.11536E-07 - 30 -0.2088569633E+03 -0.88430E-09 0.69463E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569633E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328295111E+02 ( 0.48506E+00/electron) - hartree energy : 0.4562075460E+02 ( 0.95043E+00/electron) - exc-corr energy : -0.5279642288E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019939891E+03 ( -0.96188E+01/ion) - - kinetic (planewave) : 0.1492397158E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447196503E+03 ( -0.30150E+01/electron) - V_nl (planewave) : -0.4207371390E+01 ( -0.87654E-01/electron) - V_Coul (planewave) : 0.9124150920E+02 ( 0.19009E+01/electron) - V_xc. (planewave) : -0.6827125220E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439895776E+00 - - orbital energies: - 0.6108698E+00 ( 16.623eV) - 0.6100568E+00 ( 16.601eV) - 0.6094427E+00 ( 16.584eV) - 0.5759046E+00 ( 15.671eV) - 0.5680536E+00 ( 15.458eV) - 0.5572622E+00 ( 15.164eV) - 0.5283731E+00 ( 14.378eV) - 0.5151724E+00 ( 14.019eV) - 0.4941913E+00 ( 13.448eV) - 0.4926999E+00 ( 13.407eV) - 0.4783872E+00 ( 13.018eV) - 0.4681285E+00 ( 12.739eV) - 0.4579466E+00 ( 12.461eV) - 0.4510324E+00 ( 12.273eV) - 0.4483918E+00 ( 12.201eV) - 0.4394000E+00 ( 11.957eV) - 0.4190777E+00 ( 11.404eV) - 0.4159839E+00 ( 11.320eV) - 0.3900241E+00 ( 10.613eV) - 0.3625217E+00 ( 9.865eV) - 0.3546673E+00 ( 9.651eV) - 0.3383717E+00 ( 9.208eV) - 0.3332104E+00 ( 9.067eV) - 0.3201660E+00 ( 8.712eV) - 0.3034672E+00 ( 8.258eV) - 0.3030673E+00 ( 8.247eV) - 0.2907161E+00 ( 7.911eV) - 0.2846427E+00 ( 7.746eV) - 0.2631593E+00 ( 7.161eV) - 0.2341174E+00 ( 6.371eV) - 0.2157397E+00 ( 5.871eV) - 0.2074143E+00 ( 5.644eV) - 0.1812108E+00 ( 4.931eV) - 0.1749331E+00 ( 4.760eV) - 0.1681915E+00 ( 4.577eV) - 0.1240362E+00 ( 3.375eV) - -0.5878247E-01 ( -1.600eV) - -0.7223502E-01 ( -1.966eV) - -0.1214626E+00 ( -3.305eV) - -0.1375404E+00 ( -3.743eV) - -0.1474173E+00 ( -4.011eV) - -0.1767173E+00 ( -4.809eV) - -0.1795817E+00 ( -4.887eV) - -0.2222299E+00 ( -6.047eV) - -0.2490345E+00 ( -6.777eV) - -0.2761623E+00 ( -7.515eV) - -0.3016336E+00 ( -8.208eV) - -0.4057586E+00 ( -11.041eV) - - Total PSPW energy : -0.2088569633E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222524E+00 - main loop : 0.810447E+01 - epilogue : 0.410092E-01 - total : 0.836801E+01 - cputime/step: 0.152915E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.665019E-01 0.125475E-02 - dot products : 0.146269E+01 0.275979E-01 - geodesic : 0.137267E+01 0.258994E-01 - ffm_dgemm : 0.289495E+00 0.546218E-02 - fmf_dgemm : 0.113918E+01 0.214939E-01 - m_diagonalize : 0.272648E-01 0.514431E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.189495E+00 0.357538E-02 - local pseudopotentials : 0.706911E-03 0.133379E-04 - non-local pseudopotentials : 0.194741E+01 0.367436E-01 - hartree potentials : 0.743127E-02 0.140213E-03 - ion-ion interaction : 0.900521E+00 0.169910E-01 - structure factors : 0.662494E-01 0.124999E-02 - phase factors : 0.610352E-04 0.115161E-05 - masking and packing : 0.271958E+00 0.513129E-02 - queue fft : 0.248763E+01 0.469363E-01 - queue fft (serial) : 0.135271E+01 0.255228E-01 - queue fft (message passing): 0.944783E+00 0.178261E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:27 2011 <<< -warning: line search wanted E= -208.859943 found E= -208.838582 Giving up search, set alpha= 0.02 - - -------- - Step 107 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17761543 5.08719695 3.37476664 - 2 Si 14.0000 4.08648962 6.06682725 7.01807110 - 3 Si 14.0000 1.13688012 9.88886782 4.32901377 - 4 Si 14.0000 4.12722492 1.26515639 6.06382397 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80020433 8.00978163 8.89841218 - 7 Mg 12.0000 4.46390071 3.14424257 1.49442556 - 8 O 8.0000 0.60830494 8.31109802 1.84502152 - 9 O 8.0000 4.65580010 2.84292618 8.54781622 - 10 O 8.0000 3.51846080 6.93060167 4.06227154 - 11 O 8.0000 1.74564425 4.22342253 6.33056620 - 12 O 8.0000 1.57164192 4.49956754 0.52914654 - 13 O 8.0000 3.69246312 6.65445666 9.86369120 - 14 O 8.0000 1.85167726 1.44718956 2.59811973 - 15 O 8.0000 3.41242778 9.70683464 7.79471801 - 16 O 8.0000 4.77113004 10.55046851 3.71642205 - 17 O 8.0000 0.49297500 0.60355569 6.67641569 - 18 O 8.0000 0.04125136 7.51994766 5.79968202 - 19 O 8.0000 5.22285368 3.63407654 4.59315571 - 20 H 1.0000 4.91196666 7.40545646 2.69938212 - 21 H 1.0000 0.35213838 3.74856774 7.69345562 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.221 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.780 - alpha= 87.199 beta= 92.496 gamma= 92.341 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995375449009 48.00000000000000 4.6245509906839288E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.221 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.199 beta= 92.496 gamma= 92.341 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404694 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088590660E+03 -0.40076E-06 0.62891E-04 - 20 -0.2088590668E+03 -0.57735E-08 0.21065E-07 - 30 -0.2088590668E+03 -0.73310E-09 0.19369E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088590668E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328285150E+02 ( 0.48506E+00/electron) - hartree energy : 0.4561696557E+02 ( 0.95035E+00/electron) - exc-corr energy : -0.5279648730E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019997580E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492425427E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447137786E+03 ( -0.30149E+01/electron) - V_nl (planewave) : -0.4208551158E+01 ( -0.87678E-01/electron) - V_Coul (planewave) : 0.9123393115E+02 ( 0.19007E+01/electron) - V_xc. (planewave) : -0.6827129262E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439932001E+00 - - orbital energies: - 0.6111824E+00 ( 16.631eV) - 0.6101443E+00 ( 16.603eV) - 0.6095288E+00 ( 16.586eV) - 0.5760719E+00 ( 15.676eV) - 0.5683152E+00 ( 15.465eV) - 0.5570103E+00 ( 15.157eV) - 0.5283066E+00 ( 14.376eV) - 0.5149631E+00 ( 14.013eV) - 0.4942148E+00 ( 13.448eV) - 0.4926847E+00 ( 13.407eV) - 0.4786165E+00 ( 13.024eV) - 0.4680791E+00 ( 12.737eV) - 0.4578946E+00 ( 12.460eV) - 0.4512343E+00 ( 12.279eV) - 0.4483068E+00 ( 12.199eV) - 0.4392277E+00 ( 11.952eV) - 0.4191290E+00 ( 11.405eV) - 0.4160029E+00 ( 11.320eV) - 0.3899766E+00 ( 10.612eV) - 0.3624709E+00 ( 9.863eV) - 0.3547551E+00 ( 9.653eV) - 0.3382689E+00 ( 9.205eV) - 0.3330699E+00 ( 9.063eV) - 0.3201504E+00 ( 8.712eV) - 0.3033721E+00 ( 8.255eV) - 0.3030839E+00 ( 8.247eV) - 0.2906756E+00 ( 7.910eV) - 0.2846160E+00 ( 7.745eV) - 0.2632021E+00 ( 7.162eV) - 0.2340756E+00 ( 6.370eV) - 0.2157319E+00 ( 5.870eV) - 0.2074413E+00 ( 5.645eV) - 0.1811839E+00 ( 4.930eV) - 0.1748332E+00 ( 4.757eV) - 0.1681477E+00 ( 4.576eV) - 0.1238564E+00 ( 3.370eV) - -0.5870496E-01 ( -1.597eV) - -0.7231406E-01 ( -1.968eV) - -0.1214910E+00 ( -3.306eV) - -0.1373562E+00 ( -3.738eV) - -0.1472872E+00 ( -4.008eV) - -0.1766646E+00 ( -4.807eV) - -0.1797099E+00 ( -4.890eV) - -0.2221077E+00 ( -6.044eV) - -0.2491000E+00 ( -6.778eV) - -0.2762676E+00 ( -7.518eV) - -0.3015669E+00 ( -8.206eV) - -0.4058287E+00 ( -11.043eV) - - Total PSPW energy : -0.2088590668E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00911 0.00237 -0.01184 ) - 2 Si ( -0.00911 -0.00237 0.01184 ) - 3 Si ( 0.00393 -0.00027 -0.00538 ) - 4 Si ( -0.00393 0.00027 0.00538 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00314 0.00262 -0.00423 ) - 7 Mg ( 0.00314 -0.00262 0.00423 ) - 8 O ( 0.01532 0.00612 -0.00025 ) - 9 O ( -0.01532 -0.00612 0.00025 ) - 10 O ( 0.00180 0.00446 0.01283 ) - 11 O ( -0.00180 -0.00446 -0.01283 ) - 12 O ( -0.00435 0.00193 0.01996 ) - 13 O ( 0.00435 -0.00193 -0.01996 ) - 14 O ( -0.00396 0.00304 0.00316 ) - 15 O ( 0.00396 -0.00304 -0.00316 ) - 16 O ( -0.02148 0.00970 0.04999 ) - 17 O ( 0.02148 -0.00970 -0.04999 ) - 18 O ( -0.01286 0.00049 0.02179 ) - 19 O ( 0.01286 -0.00049 -0.02179 ) - 20 H ( -0.00074 0.00149 -0.00606 ) - 21 H ( 0.00074 -0.00149 0.00606 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.995840E-01 - |F|/nion = 0.474210E-02 - max|Fatom|= 0.552686E-01 ( 2.842eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00159 0.02855 -0.00128 ) - ( 0.04671 -0.02113 -0.00122 ) - ( 0.00314 0.00051 0.02418 ) - =================================================== - |S| = 0.63594E-01 - pressure = 0.488E-03 au - = 0.143E+00 Mbar - = 0.143E+02 GPa - = 0.142E+06 atm - - - dE/da = -0.00285 - dE/db = -0.02137 - dE/dc = 0.02407 - dE/dalpha = 0.02031 - dE/dbeta = -0.01862 - dE/dgamma = -0.31076 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318370E+01 - main loop : 0.134755E+02 - epilogue : 0.374451E-01 - total : 0.166967E+02 - cputime/step: 0.232337E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.100856E+00 0.173890E-02 - dot products : 0.183472E+01 0.316331E-01 - geodesic : 0.155254E+01 0.267679E-01 - ffm_dgemm : 0.315375E+00 0.543750E-02 - fmf_dgemm : 0.124997E+01 0.215513E-01 - m_diagonalize : 0.304174E-01 0.524439E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.207852E+00 0.358365E-02 - local pseudopotentials : 0.471401E-02 0.812761E-04 - non-local pseudopotentials : 0.243971E+01 0.420640E-01 - hartree potentials : 0.816154E-02 0.140716E-03 - ion-ion interaction : 0.186129E+01 0.320912E-01 - structure factors : 0.851145E-01 0.146749E-02 - phase factors : 0.550747E-04 0.949564E-06 - masking and packing : 0.310816E+00 0.535889E-02 - queue fft : 0.271787E+01 0.468598E-01 - queue fft (serial) : 0.148301E+01 0.255691E-01 - queue fft (message passing): 0.102733E+01 0.177126E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:43 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 107 -208.85906676 -2.8D-04 0.51560 0.11273 0.00026 0.00205 8043.3 - ok - - Forcing step in negative mode 1 eval=-5.5D+02 grad=-1.1D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-8.8D+01 grad=-4.3D-01 step= 9.0D-03 - Restricting large step in mode 3 eval= 7.6D-02 step=-6.3D-01 new=-3.0D-01 + Forcing step in negative mode 1 eval=-3.3D+02 grad=-1.4D+00 step= 9.0D-03 + Taking step in negative mode 2 eval=-6.7D+00 grad= 1.3D-01 step=-2.0D-02 + Restricting large step in mode 3 eval= 1.4D-01 step= 5.7D-01 new= 3.0D-01 Restricting overall step due to large component. alpha= 0.28 **************************************************** * * @@ -144086,7 +60944,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:17:34 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -144116,7 +60974,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99959371482107 47.99999999999999 4.0628517893281924E-004 + 47.99975826683399 47.99999999999999 2.4173316601405759E-004 number of processors used: 1 processor grid : 1 x 1 @@ -144173,43998 +61031,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.647 -0.305 0.597 > - a2=< -0.097 11.006 0.106 > - a3=< -1.287 0.375 9.690 > - reciprocal: b1=< 0.935 0.007 0.124 > - b2=< 0.028 0.571 -0.018 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.680 b= 11.007 c= 9.783 - alpha= 87.191 beta= 92.534 gamma= 93.065 - omega= 716.8 + lattice: a1=< 6.635 -0.078 0.359 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.374 -0.080 10.025 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.034 0.000 0.622 > + lattice: a= 6.646 b= 10.983 c= 10.120 + alpha= 90.458 beta= 94.704 gamma= 90.840 + omega= 736.0 - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63439190 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:04:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088456328E+03 -0.45170E-04 0.30480E-02 - 20 -0.2088457202E+03 -0.77017E-06 0.38915E-05 - 30 -0.2088457218E+03 -0.14809E-07 0.33848E-07 - 40 -0.2088457218E+03 -0.99740E-09 0.49306E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:04:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088457218E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2322733109E+02 ( 0.48390E+00/electron) - hartree energy : 0.4559353671E+02 ( 0.94987E+00/electron) - exc-corr energy : -0.5279595564E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019544061E+03 ( -0.96169E+01/ion) - - kinetic (planewave) : 0.1492160967E+03 ( 0.31087E+01/electron) - V_local (planewave) : -0.1447157943E+03 ( -0.30149E+01/electron) - V_nl (planewave) : -0.4189199194E+01 ( -0.87275E-01/electron) - V_Coul (planewave) : 0.9118707341E+02 ( 0.18997E+01/electron) - V_xc. (planewave) : -0.6827084552E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8443376311E+00 - - orbital energies: - 0.6115699E+00 ( 16.642eV) - 0.6063244E+00 ( 16.499eV) - 0.6062087E+00 ( 16.496eV) - 0.5746202E+00 ( 15.636eV) - 0.5670516E+00 ( 15.430eV) - 0.5579565E+00 ( 15.183eV) - 0.5295162E+00 ( 14.409eV) - 0.5143896E+00 ( 13.997eV) - 0.4944062E+00 ( 13.454eV) - 0.4918175E+00 ( 13.383eV) - 0.4757730E+00 ( 12.947eV) - 0.4679587E+00 ( 12.734eV) - 0.4568778E+00 ( 12.432eV) - 0.4487827E+00 ( 12.212eV) - 0.4480133E+00 ( 12.191eV) - 0.4399975E+00 ( 11.973eV) - 0.4170307E+00 ( 11.348eV) - 0.4169620E+00 ( 11.346eV) - 0.3893305E+00 ( 10.594eV) - 0.3613964E+00 ( 9.834eV) - 0.3533304E+00 ( 9.615eV) - 0.3389012E+00 ( 9.222eV) - 0.3325872E+00 ( 9.050eV) - 0.3206591E+00 ( 8.726eV) - 0.3045715E+00 ( 8.288eV) - 0.3026914E+00 ( 8.237eV) - 0.2883362E+00 ( 7.846eV) - 0.2854824E+00 ( 7.768eV) - 0.2618473E+00 ( 7.125eV) - 0.2342985E+00 ( 6.376eV) - 0.2153014E+00 ( 5.859eV) - 0.2064390E+00 ( 5.618eV) - 0.1818471E+00 ( 4.948eV) - 0.1754829E+00 ( 4.775eV) - 0.1675222E+00 ( 4.559eV) - 0.1255644E+00 ( 3.417eV) - -0.5962817E-01 ( -1.623eV) - -0.7399171E-01 ( -2.013eV) - -0.1225690E+00 ( -3.335eV) - -0.1389645E+00 ( -3.781eV) - -0.1490507E+00 ( -4.056eV) - -0.1778996E+00 ( -4.841eV) - -0.1786553E+00 ( -4.861eV) - -0.2237092E+00 ( -6.087eV) - -0.2492914E+00 ( -6.784eV) - -0.2760536E+00 ( -7.512eV) - -0.3020734E+00 ( -8.220eV) - -0.4052935E+00 ( -11.029eV) - - Total PSPW energy : -0.2088457218E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316743E+01 - main loop : 0.124717E+02 - epilogue : 0.404530E-01 - total : 0.156795E+02 - cputime/step: 0.152093E+00 ( 82 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.100553E+00 0.122625E-02 - dot products : 0.236565E+01 0.288494E-01 - geodesic : 0.230868E+01 0.281547E-01 - ffm_dgemm : 0.462063E+00 0.563492E-02 - fmf_dgemm : 0.182162E+01 0.222149E-01 - m_diagonalize : 0.437613E-01 0.533674E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.292884E+00 0.357176E-02 - local pseudopotentials : 0.638962E-03 0.779222E-05 - non-local pseudopotentials : 0.301894E+01 0.368163E-01 - hartree potentials : 0.119345E-01 0.145543E-03 - ion-ion interaction : 0.119542E+01 0.145783E-01 - structure factors : 0.958252E-01 0.116860E-02 - phase factors : 0.500679E-04 0.610584E-06 - masking and packing : 0.402435E+00 0.490774E-02 - queue fft : 0.381828E+01 0.465644E-01 - queue fft (serial) : 0.208834E+01 0.254676E-01 - queue fft (message passing): 0.143495E+01 0.174994E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:04:59 2011 <<< - Line search: - step= 0.28 grad=-1.9D-02 hess= 2.4D-01 energy= -208.845722 mode=bracket - new step= 0.04 predicted energy= -208.859441 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:04:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99963558900091 48.00000000000000 3.6441099909012564E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.233 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.022 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.198 beta= 92.501 gamma= 92.444 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63408639 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088353058E+03 -0.31398E-04 0.22588E-02 - 20 -0.2088353673E+03 -0.54262E-06 0.28719E-05 - 30 -0.2088353684E+03 -0.10407E-07 0.23826E-07 - 40 -0.2088353684E+03 -0.74309E-09 0.35382E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088353684E+03 ( -0.99445E+01/ion) - total orbital energy: 0.2327881727E+02 ( 0.48498E+00/electron) - hartree energy : 0.4559383799E+02 ( 0.94987E+00/electron) - exc-corr energy : -0.5279180746E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2019936722E+03 ( -0.96187E+01/ion) - - kinetic (planewave) : 0.1491834229E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446504109E+03 ( -0.30136E+01/electron) - V_nl (planewave) : -0.4176738800E+01 ( -0.87015E-01/electron) - V_Coul (planewave) : 0.9118767599E+02 ( 0.18997E+01/electron) - V_xc. (planewave) : -0.6826513194E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439584183E+00 - - orbital energies: - 0.6112196E+00 ( 16.632eV) - 0.6096399E+00 ( 16.589eV) - 0.6093379E+00 ( 16.581eV) - 0.5761285E+00 ( 15.677eV) - 0.5680034E+00 ( 15.456eV) - 0.5580168E+00 ( 15.185eV) - 0.5285650E+00 ( 14.383eV) - 0.5153421E+00 ( 14.023eV) - 0.4940197E+00 ( 13.443eV) - 0.4923511E+00 ( 13.398eV) - 0.4781003E+00 ( 13.010eV) - 0.4681429E+00 ( 12.739eV) - 0.4578481E+00 ( 12.459eV) - 0.4507348E+00 ( 12.265eV) - 0.4483308E+00 ( 12.200eV) - 0.4399262E+00 ( 11.971eV) - 0.4189251E+00 ( 11.400eV) - 0.4159496E+00 ( 11.319eV) - 0.3897616E+00 ( 10.606eV) - 0.3624265E+00 ( 9.862eV) - 0.3545115E+00 ( 9.647eV) - 0.3387450E+00 ( 9.218eV) - 0.3332952E+00 ( 9.069eV) - 0.3203504E+00 ( 8.717eV) - 0.3038610E+00 ( 8.269eV) - 0.3031062E+00 ( 8.248eV) - 0.2902757E+00 ( 7.899eV) - 0.2847290E+00 ( 7.748eV) - 0.2628801E+00 ( 7.153eV) - 0.2339957E+00 ( 6.367eV) - 0.2158439E+00 ( 5.873eV) - 0.2074617E+00 ( 5.645eV) - 0.1813170E+00 ( 4.934eV) - 0.1753255E+00 ( 4.771eV) - 0.1680120E+00 ( 4.572eV) - 0.1244760E+00 ( 3.387eV) - -0.5894235E-01 ( -1.604eV) - -0.7265946E-01 ( -1.977eV) - -0.1218107E+00 ( -3.315eV) - -0.1378438E+00 ( -3.751eV) - -0.1477601E+00 ( -4.021eV) - -0.1770166E+00 ( -4.817eV) - -0.1796951E+00 ( -4.890eV) - -0.2225032E+00 ( -6.055eV) - -0.2492456E+00 ( -6.782eV) - -0.2763623E+00 ( -7.520eV) - -0.3018208E+00 ( -8.213eV) - -0.4058871E+00 ( -11.045eV) - - Total PSPW energy : -0.2088353684E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316531E+01 - main loop : 0.125578E+02 - epilogue : 0.362921E-01 - total : 0.157594E+02 - cputime/step: 0.147739E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.104826E+00 0.123325E-02 - dot products : 0.232728E+01 0.273798E-01 - geodesic : 0.227199E+01 0.267293E-01 - ffm_dgemm : 0.465574E+00 0.547734E-02 - fmf_dgemm : 0.181039E+01 0.212986E-01 - m_diagonalize : 0.440769E-01 0.518552E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304221E+00 0.357908E-02 - local pseudopotentials : 0.690937E-03 0.812867E-05 - non-local pseudopotentials : 0.295790E+01 0.347988E-01 - hartree potentials : 0.118368E-01 0.139256E-03 - ion-ion interaction : 0.119762E+01 0.140896E-01 - structure factors : 0.955670E-01 0.112432E-02 - phase factors : 0.550747E-04 0.647938E-06 - masking and packing : 0.433203E+00 0.509651E-02 - queue fft : 0.396965E+01 0.467017E-01 - queue fft (serial) : 0.217030E+01 0.255329E-01 - queue fft (message passing): 0.149248E+01 0.175586E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.497 gamma= 92.367 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405651 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088428245E+03 -0.66992E-06 0.45983E-04 - 20 -0.2088428258E+03 -0.11006E-07 0.50297E-07 - 30 -0.2088428258E+03 -0.92371E-09 0.40446E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088428258E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328421669E+02 ( 0.48509E+00/electron) - hartree energy : 0.4560253354E+02 ( 0.95005E+00/electron) - exc-corr energy : -0.5279315204E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019982473E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492035706E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446682079E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4189322712E+01 ( -0.87278E-01/electron) - V_Coul (planewave) : 0.9120506708E+02 ( 0.19001E+01/electron) - V_xc. (planewave) : -0.6826689033E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439433011E+00 - - orbital energies: - 0.6113367E+00 ( 16.635eV) - 0.6099678E+00 ( 16.598eV) - 0.6095640E+00 ( 16.587eV) - 0.5761089E+00 ( 15.677eV) - 0.5681584E+00 ( 15.460eV) - 0.5578770E+00 ( 15.181eV) - 0.5284186E+00 ( 14.379eV) - 0.5153528E+00 ( 14.024eV) - 0.4939446E+00 ( 13.441eV) - 0.4924924E+00 ( 13.402eV) - 0.4783222E+00 ( 13.016eV) - 0.4681262E+00 ( 12.738eV) - 0.4579913E+00 ( 12.463eV) - 0.4511669E+00 ( 12.277eV) - 0.4482568E+00 ( 12.198eV) - 0.4396469E+00 ( 11.963eV) - 0.4191128E+00 ( 11.405eV) - 0.4158409E+00 ( 11.316eV) - 0.3898813E+00 ( 10.609eV) - 0.3625605E+00 ( 9.866eV) - 0.3546299E+00 ( 9.650eV) - 0.3386533E+00 ( 9.215eV) - 0.3333537E+00 ( 9.071eV) - 0.3203495E+00 ( 8.717eV) - 0.3037020E+00 ( 8.264eV) - 0.3030780E+00 ( 8.247eV) - 0.2905358E+00 ( 7.906eV) - 0.2847250E+00 ( 7.748eV) - 0.2630898E+00 ( 7.159eV) - 0.2340386E+00 ( 6.369eV) - 0.2158300E+00 ( 5.873eV) - 0.2074758E+00 ( 5.646eV) - 0.1812274E+00 ( 4.931eV) - 0.1751492E+00 ( 4.766eV) - 0.1680427E+00 ( 4.573eV) - 0.1240673E+00 ( 3.376eV) - -0.5883447E-01 ( -1.601eV) - -0.7243307E-01 ( -1.971eV) - -0.1216080E+00 ( -3.309eV) - -0.1376101E+00 ( -3.745eV) - -0.1475218E+00 ( -4.014eV) - -0.1768355E+00 ( -4.812eV) - -0.1797566E+00 ( -4.891eV) - -0.2223000E+00 ( -6.049eV) - -0.2491607E+00 ( -6.780eV) - -0.2763014E+00 ( -7.519eV) - -0.3017099E+00 ( -8.210eV) - -0.4058952E+00 ( -11.045eV) - - Total PSPW energy : -0.2088428258E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312290E+01 - main loop : 0.913068E+01 - epilogue : 0.408089E-01 - total : 0.122944E+02 - cputime/step: 0.154757E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.731001E-01 0.123898E-02 - dot products : 0.170550E+01 0.289068E-01 - geodesic : 0.174249E+01 0.295338E-01 - ffm_dgemm : 0.330688E+00 0.560489E-02 - fmf_dgemm : 0.133087E+01 0.225572E-01 - m_diagonalize : 0.315578E-01 0.534878E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.211151E+00 0.357883E-02 - local pseudopotentials : 0.633001E-03 0.107288E-04 - non-local pseudopotentials : 0.217018E+01 0.367827E-01 - hartree potentials : 0.814843E-02 0.138109E-03 - ion-ion interaction : 0.895861E+00 0.151841E-01 - structure factors : 0.696366E-01 0.118028E-02 - phase factors : 0.610352E-04 0.103449E-05 - masking and packing : 0.305876E+00 0.518434E-02 - queue fft : 0.278019E+01 0.471219E-01 - queue fft (serial) : 0.151228E+01 0.256319E-01 - queue fft (message passing): 0.105714E+01 0.179176E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995369359023 48.00000000000001 4.6306409771545987E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.218 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.200 beta= 92.494 gamma= 92.315 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63403757 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088588761E+03 -0.64508E-06 0.43869E-04 - 20 -0.2088588774E+03 -0.93260E-08 0.33360E-07 - 30 -0.2088588774E+03 -0.85650E-09 0.31777E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088588774E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328500478E+02 ( 0.48510E+00/electron) - hartree energy : 0.4561739281E+02 ( 0.95036E+00/electron) - exc-corr energy : -0.5279641277E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020012616E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492423215E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447122758E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4208641498E+01 ( -0.87680E-01/electron) - V_Coul (planewave) : 0.9123478563E+02 ( 0.19007E+01/electron) - V_xc. (planewave) : -0.6827118500E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439785407E+00 - - orbital energies: - 0.6112291E+00 ( 16.633eV) - 0.6102101E+00 ( 16.605eV) - 0.6095989E+00 ( 16.588eV) - 0.5760917E+00 ( 15.676eV) - 0.5683511E+00 ( 15.466eV) - 0.5570299E+00 ( 15.158eV) - 0.5282892E+00 ( 14.376eV) - 0.5149766E+00 ( 14.013eV) - 0.4942197E+00 ( 13.449eV) - 0.4927179E+00 ( 13.408eV) - 0.4787145E+00 ( 13.027eV) - 0.4681074E+00 ( 12.738eV) - 0.4579228E+00 ( 12.461eV) - 0.4513476E+00 ( 12.282eV) - 0.4482960E+00 ( 12.199eV) - 0.4392397E+00 ( 11.952eV) - 0.4191905E+00 ( 11.407eV) - 0.4159639E+00 ( 11.319eV) - 0.3899875E+00 ( 10.612eV) - 0.3625145E+00 ( 9.865eV) - 0.3547907E+00 ( 9.654eV) - 0.3382587E+00 ( 9.205eV) - 0.3330980E+00 ( 9.064eV) - 0.3201325E+00 ( 8.711eV) - 0.3033559E+00 ( 8.255eV) - 0.3031190E+00 ( 8.248eV) - 0.2907597E+00 ( 7.912eV) - 0.2845866E+00 ( 7.744eV) - 0.2632486E+00 ( 7.163eV) - 0.2340654E+00 ( 6.369eV) - 0.2157394E+00 ( 5.871eV) - 0.2074784E+00 ( 5.646eV) - 0.1811678E+00 ( 4.930eV) - 0.1748345E+00 ( 4.758eV) - 0.1681739E+00 ( 4.576eV) - 0.1238244E+00 ( 3.369eV) - -0.5866852E-01 ( -1.596eV) - -0.7225528E-01 ( -1.966eV) - -0.1214559E+00 ( -3.305eV) - -0.1373085E+00 ( -3.736eV) - -0.1472309E+00 ( -4.006eV) - -0.1766225E+00 ( -4.806eV) - -0.1797518E+00 ( -4.891eV) - -0.2220533E+00 ( -6.042eV) - -0.2490957E+00 ( -6.778eV) - -0.2762796E+00 ( -7.518eV) - -0.3015562E+00 ( -8.206eV) - -0.4058517E+00 ( -11.044eV) - - Total PSPW energy : -0.2088588774E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311994E+01 - main loop : 0.893189E+01 - epilogue : 0.404620E-01 - total : 0.120923E+02 - cputime/step: 0.151388E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.758042E-01 0.128482E-02 - dot products : 0.160010E+01 0.271204E-01 - geodesic : 0.162722E+01 0.275800E-01 - ffm_dgemm : 0.340914E+00 0.577820E-02 - fmf_dgemm : 0.131583E+01 0.223022E-01 - m_diagonalize : 0.316060E-01 0.535694E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212643E+00 0.360413E-02 - local pseudopotentials : 0.681877E-03 0.115572E-04 - non-local pseudopotentials : 0.202392E+01 0.343037E-01 - hartree potentials : 0.790620E-02 0.134003E-03 - ion-ion interaction : 0.908872E+00 0.154046E-01 - structure factors : 0.677485E-01 0.114828E-02 - phase factors : 0.581741E-04 0.986002E-06 - masking and packing : 0.328195E+00 0.556263E-02 - queue fft : 0.283802E+01 0.481021E-01 - queue fft (serial) : 0.152477E+01 0.258436E-01 - queue fft (message passing): 0.110566E+01 0.187400E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990835505363 48.00000000000001 9.1644946365931901E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.199 beta= 92.497 gamma= 92.367 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405717 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088428289E+03 -0.61816E-06 0.43455E-04 - 20 -0.2088428301E+03 -0.85310E-08 0.30381E-07 - 30 -0.2088428301E+03 -0.89804E-09 0.28908E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088428301E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328440866E+02 ( 0.48509E+00/electron) - hartree energy : 0.4560291020E+02 ( 0.95006E+00/electron) - exc-corr energy : -0.5279321707E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019980876E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492039024E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446689413E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4189396771E+01 ( -0.87279E-01/electron) - V_Coul (planewave) : 0.9120582041E+02 ( 0.19001E+01/electron) - V_xc. (planewave) : -0.6826697606E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439423615E+00 - - orbital energies: - 0.6113345E+00 ( 16.635eV) - 0.6099713E+00 ( 16.598eV) - 0.6095688E+00 ( 16.587eV) - 0.5761092E+00 ( 15.677eV) - 0.5681608E+00 ( 15.461eV) - 0.5578827E+00 ( 15.181eV) - 0.5284220E+00 ( 14.379eV) - 0.5153622E+00 ( 14.024eV) - 0.4939468E+00 ( 13.441eV) - 0.4924937E+00 ( 13.402eV) - 0.4783237E+00 ( 13.016eV) - 0.4681266E+00 ( 12.738eV) - 0.4579940E+00 ( 12.463eV) - 0.4511668E+00 ( 12.277eV) - 0.4482597E+00 ( 12.198eV) - 0.4396488E+00 ( 11.964eV) - 0.4191176E+00 ( 11.405eV) - 0.4158439E+00 ( 11.316eV) - 0.3898840E+00 ( 10.609eV) - 0.3625618E+00 ( 9.866eV) - 0.3546314E+00 ( 9.650eV) - 0.3386523E+00 ( 9.215eV) - 0.3333580E+00 ( 9.071eV) - 0.3203511E+00 ( 8.717eV) - 0.3037056E+00 ( 8.264eV) - 0.3030787E+00 ( 8.247eV) - 0.2905387E+00 ( 7.906eV) - 0.2847247E+00 ( 7.748eV) - 0.2630911E+00 ( 7.159eV) - 0.2340383E+00 ( 6.369eV) - 0.2158308E+00 ( 5.873eV) - 0.2074775E+00 ( 5.646eV) - 0.1812297E+00 ( 4.932eV) - 0.1751493E+00 ( 4.766eV) - 0.1680437E+00 ( 4.573eV) - 0.1240696E+00 ( 3.376eV) - -0.5883728E-01 ( -1.601eV) - -0.7242632E-01 ( -1.971eV) - -0.1216047E+00 ( -3.309eV) - -0.1376083E+00 ( -3.745eV) - -0.1475193E+00 ( -4.014eV) - -0.1768344E+00 ( -4.812eV) - -0.1797542E+00 ( -4.891eV) - -0.2222991E+00 ( -6.049eV) - -0.2491597E+00 ( -6.780eV) - -0.2763003E+00 ( -7.519eV) - -0.3017070E+00 ( -8.210eV) - -0.4058945E+00 ( -11.045eV) - - Total PSPW energy : -0.2088428301E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314175E+01 - main loop : 0.926675E+01 - epilogue : 0.406780E-01 - total : 0.124492E+02 - cputime/step: 0.151914E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.747643E-01 0.122564E-02 - dot products : 0.172853E+01 0.283366E-01 - geodesic : 0.164663E+01 0.269940E-01 - ffm_dgemm : 0.322487E+00 0.528668E-02 - fmf_dgemm : 0.133224E+01 0.218399E-01 - m_diagonalize : 0.310390E-01 0.508836E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.217939E+00 0.357277E-02 - local pseudopotentials : 0.691891E-03 0.113425E-04 - non-local pseudopotentials : 0.230185E+01 0.377352E-01 - hartree potentials : 0.868845E-02 0.142434E-03 - ion-ion interaction : 0.899559E+00 0.147469E-01 - structure factors : 0.719206E-01 0.117903E-02 - phase factors : 0.629425E-04 0.103184E-05 - masking and packing : 0.301217E+00 0.493799E-02 - queue fft : 0.283666E+01 0.465027E-01 - queue fft (serial) : 0.155524E+01 0.254957E-01 - queue fft (message passing): 0.105984E+01 0.173744E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:05:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:05:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.199 beta= 92.497 gamma= 92.367 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405849 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:05:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088428387E+03 -0.23913E-08 0.47161E-06 - 20 -0.2088428387E+03 -0.75185E-09 0.62174E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:05:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088428387E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328479144E+02 ( 0.48510E+00/electron) - hartree energy : 0.4560366178E+02 ( 0.95008E+00/electron) - exc-corr energy : -0.5279334508E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019977680E+03 ( -0.96189E+01/ion) - - kinetic (planewave) : 0.1492045770E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446703969E+03 ( -0.30140E+01/electron) - V_nl (planewave) : -0.4189567519E+01 ( -0.87283E-01/electron) - V_Coul (planewave) : 0.9120732356E+02 ( 0.19002E+01/electron) - V_xc. (planewave) : -0.6826714472E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439405017E+00 - - orbital energies: - 0.6113274E+00 ( 16.635eV) - 0.6099785E+00 ( 16.598eV) - 0.6095767E+00 ( 16.588eV) - 0.5761085E+00 ( 15.677eV) - 0.5681657E+00 ( 15.461eV) - 0.5578938E+00 ( 15.181eV) - 0.5284282E+00 ( 14.379eV) - 0.5153816E+00 ( 14.024eV) - 0.4939506E+00 ( 13.441eV) - 0.4924955E+00 ( 13.402eV) - 0.4783264E+00 ( 13.016eV) - 0.4681280E+00 ( 12.739eV) - 0.4580000E+00 ( 12.463eV) - 0.4511655E+00 ( 12.277eV) - 0.4482654E+00 ( 12.198eV) - 0.4396517E+00 ( 11.964eV) - 0.4191274E+00 ( 11.405eV) - 0.4158495E+00 ( 11.316eV) - 0.3898891E+00 ( 10.610eV) - 0.3625641E+00 ( 9.866eV) - 0.3546331E+00 ( 9.650eV) - 0.3386505E+00 ( 9.215eV) - 0.3333660E+00 ( 9.071eV) - 0.3203555E+00 ( 8.717eV) - 0.3037135E+00 ( 8.265eV) - 0.3030802E+00 ( 8.247eV) - 0.2905449E+00 ( 7.906eV) - 0.2847248E+00 ( 7.748eV) - 0.2630931E+00 ( 7.159eV) - 0.2340383E+00 ( 6.369eV) - 0.2158329E+00 ( 5.873eV) - 0.2074812E+00 ( 5.646eV) - 0.1812345E+00 ( 4.932eV) - 0.1751513E+00 ( 4.766eV) - 0.1680477E+00 ( 4.573eV) - 0.1240755E+00 ( 3.376eV) - -0.5884469E-01 ( -1.601eV) - -0.7241320E-01 ( -1.970eV) - -0.1215990E+00 ( -3.309eV) - -0.1376050E+00 ( -3.744eV) - -0.1475147E+00 ( -4.014eV) - -0.1768315E+00 ( -4.812eV) - -0.1797482E+00 ( -4.891eV) - -0.2222990E+00 ( -6.049eV) - -0.2491568E+00 ( -6.780eV) - -0.2762971E+00 ( -7.518eV) - -0.3017000E+00 ( -8.210eV) - -0.4058917E+00 ( -11.045eV) - - Total PSPW energy : -0.2088428387E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314282E+01 - main loop : 0.479654E+01 - epilogue : 0.372641E-01 - total : 0.797662E+01 - cputime/step: 0.159885E+00 ( 30 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.380642E-01 0.126881E-02 - dot products : 0.855617E+00 0.285206E-01 - geodesic : 0.778344E+00 0.259448E-01 - ffm_dgemm : 0.160543E+00 0.535144E-02 - fmf_dgemm : 0.650594E+00 0.216865E-01 - m_diagonalize : 0.155327E-01 0.517758E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.106902E+00 0.356341E-02 - local pseudopotentials : 0.591993E-03 0.197331E-04 - non-local pseudopotentials : 0.118889E+01 0.396296E-01 - hartree potentials : 0.435352E-02 0.145117E-03 - ion-ion interaction : 0.598685E+00 0.199562E-01 - structure factors : 0.430601E-01 0.143534E-02 - phase factors : 0.588894E-04 0.196298E-05 - masking and packing : 0.151386E+00 0.504621E-02 - queue fft : 0.138709E+01 0.462363E-01 - queue fft (serial) : 0.762667E+00 0.254222E-01 - queue fft (message passing): 0.514885E+00 0.171628E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:00 2011 <<< -warning: line search wanted E= -208.859441 found E= -208.835368 Giving up search, set alpha= 0.00 - - -------- - Step 108 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17766990 5.08690897 3.37466103 - 2 Si 14.0000 4.08640671 6.06572371 7.01818735 - 3 Si 14.0000 1.13690462 9.88855561 4.32895651 - 4 Si 14.0000 4.12717199 1.26407708 6.06389187 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80013140 8.00938247 8.89841975 - 7 Mg 12.0000 4.46394521 3.14325022 1.49442863 - 8 O 8.0000 0.60832606 8.31096418 1.84507266 - 9 O 8.0000 4.65575055 2.84166851 8.54777571 - 10 O 8.0000 3.51847886 6.92976274 4.06227137 - 11 O 8.0000 1.74559775 4.22286995 6.33057701 - 12 O 8.0000 1.57164537 4.49925073 0.52910929 - 13 O 8.0000 3.69243124 6.65338196 9.86373909 - 14 O 8.0000 1.85168749 1.44680213 2.59799935 - 15 O 8.0000 3.41238912 9.70583056 7.79484903 - 16 O 8.0000 4.77108579 10.54949393 3.71653311 - 17 O 8.0000 0.49299082 0.60313876 6.67631526 - 18 O 8.0000 0.04119062 7.51991074 5.79969225 - 19 O 8.0000 5.22288599 3.63272195 4.59315613 - 20 H 1.0000 4.91195350 7.40440482 2.69928478 - 21 H 1.0000 0.35212311 3.74822787 7.69356359 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.780 - alpha= 87.199 beta= 92.496 gamma= 92.354 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.780 - alpha= 87.199 beta= 92.496 gamma= 92.354 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405170 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088566906E+03 -0.23774E-06 0.23571E-04 - 20 -0.2088566912E+03 -0.43732E-08 0.14537E-07 - 30 -0.2088566912E+03 -0.91723E-09 0.10976E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088566912E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328232211E+02 ( 0.48505E+00/electron) - hartree energy : 0.4561469073E+02 ( 0.95031E+00/electron) - exc-corr energy : -0.5279608411E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019990035E+03 ( -0.96190E+01/ion) - - kinetic (planewave) : 0.1492375881E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447077903E+03 ( -0.30147E+01/electron) - V_nl (planewave) : -0.4206092122E+01 ( -0.87627E-01/electron) - V_Coul (planewave) : 0.9122938145E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827076505E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439915680E+00 - - orbital energies: - 0.6110581E+00 ( 16.628eV) - 0.6100194E+00 ( 16.600eV) - 0.6094391E+00 ( 16.584eV) - 0.5759165E+00 ( 15.672eV) - 0.5680790E+00 ( 15.458eV) - 0.5571851E+00 ( 15.162eV) - 0.5283603E+00 ( 14.378eV) - 0.5149626E+00 ( 14.013eV) - 0.4942005E+00 ( 13.448eV) - 0.4927037E+00 ( 13.407eV) - 0.4784398E+00 ( 13.019eV) - 0.4681286E+00 ( 12.739eV) - 0.4578889E+00 ( 12.460eV) - 0.4511538E+00 ( 12.277eV) - 0.4483635E+00 ( 12.201eV) - 0.4394619E+00 ( 11.958eV) - 0.4190443E+00 ( 11.403eV) - 0.4159397E+00 ( 11.318eV) - 0.3899642E+00 ( 10.612eV) - 0.3625480E+00 ( 9.866eV) - 0.3547536E+00 ( 9.653eV) - 0.3384510E+00 ( 9.210eV) - 0.3332066E+00 ( 9.067eV) - 0.3201258E+00 ( 8.711eV) - 0.3034437E+00 ( 8.257eV) - 0.3031257E+00 ( 8.249eV) - 0.2906863E+00 ( 7.910eV) - 0.2846262E+00 ( 7.745eV) - 0.2631331E+00 ( 7.160eV) - 0.2341123E+00 ( 6.371eV) - 0.2156957E+00 ( 5.869eV) - 0.2074068E+00 ( 5.644eV) - 0.1812125E+00 ( 4.931eV) - 0.1749286E+00 ( 4.760eV) - 0.1681233E+00 ( 4.575eV) - 0.1239503E+00 ( 3.373eV) - -0.5870162E-01 ( -1.597eV) - -0.7233448E-01 ( -1.968eV) - -0.1214838E+00 ( -3.306eV) - -0.1374413E+00 ( -3.740eV) - -0.1473655E+00 ( -4.010eV) - -0.1767068E+00 ( -4.808eV) - -0.1797034E+00 ( -4.890eV) - -0.2221461E+00 ( -6.045eV) - -0.2490994E+00 ( -6.778eV) - -0.2762467E+00 ( -7.517eV) - -0.3016080E+00 ( -8.207eV) - -0.4058404E+00 ( -11.044eV) - - Total PSPW energy : -0.2088566912E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00916 0.00248 -0.01191 ) - 2 Si ( -0.00916 -0.00248 0.01191 ) - 3 Si ( 0.00284 -0.00076 -0.00502 ) - 4 Si ( -0.00284 0.00076 0.00502 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00315 0.00253 -0.00412 ) - 7 Mg ( 0.00315 -0.00253 0.00412 ) - 8 O ( 0.01265 0.00526 0.00045 ) - 9 O ( -0.01265 -0.00526 -0.00045 ) - 10 O ( -0.00059 0.00521 0.01235 ) - 11 O ( 0.00059 -0.00521 -0.01235 ) - 12 O ( -0.00903 -0.00335 0.02381 ) - 13 O ( 0.00903 0.00335 -0.02381 ) - 14 O ( -0.00428 0.00276 0.00358 ) - 15 O ( 0.00428 -0.00276 -0.00358 ) - 16 O ( -0.01489 0.01294 0.04734 ) - 17 O ( 0.01489 -0.01294 -0.04734 ) - 18 O ( -0.00960 0.00664 0.01732 ) - 19 O ( 0.00960 -0.00664 -0.01732 ) - 20 H ( -0.00151 0.00117 -0.00573 ) - 21 H ( 0.00151 -0.00117 0.00573 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.945331E-01 - |F|/nion = 0.450157E-02 - max|Fatom|= 0.512817E-01 ( 2.637eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00213 0.02984 -0.00255 ) - ( 0.04874 -0.02111 -0.00149 ) - ( 0.00124 0.00035 0.02409 ) - =================================================== - |S| = 0.65626E-01 - pressure = 0.282E-03 au - = 0.830E-01 Mbar - = 0.830E+01 GPa - = 0.819E+05 atm - - - dE/da = -0.00363 - dE/db = -0.02137 - dE/dc = 0.02414 - dE/dalpha = 0.02336 - dE/dbeta = -0.00617 - dE/dgamma = -0.32458 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310754E+01 - main loop : 0.130509E+02 - epilogue : 0.379260E-01 - total : 0.161964E+02 - cputime/step: 0.241684E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.957253E-01 0.177269E-02 - dot products : 0.172249E+01 0.318980E-01 - geodesic : 0.151442E+01 0.280448E-01 - ffm_dgemm : 0.309621E+00 0.573372E-02 - fmf_dgemm : 0.119506E+01 0.221307E-01 - m_diagonalize : 0.290039E-01 0.537108E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194062E+00 0.359373E-02 - local pseudopotentials : 0.504208E-02 0.933718E-04 - non-local pseudopotentials : 0.223937E+01 0.414698E-01 - hartree potentials : 0.760841E-02 0.140897E-03 - ion-ion interaction : 0.186412E+01 0.345208E-01 - structure factors : 0.830081E-01 0.153719E-02 - phase factors : 0.612736E-04 0.113470E-05 - masking and packing : 0.306576E+00 0.567734E-02 - queue fft : 0.257524E+01 0.476896E-01 - queue fft (serial) : 0.138928E+01 0.257275E-01 - queue fft (message passing): 0.992924E+00 0.183875E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 108 -208.85669120 2.4D-03 0.48260 0.10882 0.00017 0.00148 8135.8 - ok ok - - Forcing step in negative mode 1 eval=-1.2D+04 grad= 2.7D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-6.4D+01 grad= 4.2D-01 step=-9.0D-03 - Taking step in negative mode 3 eval=-2.1D+00 grad=-6.0D-02 step= 2.8D-02 - Taking step in negative mode 4 eval=-1.4D+00 grad= 3.2D-02 step=-2.2D-02 - Forcing step in negative mode 5 eval=-9.4D-01 grad= 6.8D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991665019299 47.99999999999999 8.3349807006527499E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.228 0.597 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.374 9.691 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.784 - alpha= 87.192 beta= 92.502 gamma= 92.405 - omega= 716.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63394555 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088425203E+03 -0.60721E-04 0.11215E-01 - 20 -0.2088426384E+03 -0.12767E-05 0.41027E-05 - 30 -0.2088426409E+03 -0.23634E-07 0.63884E-07 - 40 -0.2088426409E+03 -0.56475E-09 0.12540E-08 - 50 -0.2088426409E+03 -0.25928E-09 0.16851E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088426409E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2327148467E+02 ( 0.48482E+00/electron) - hartree energy : 0.4556270383E+02 ( 0.94922E+00/electron) - exc-corr energy : -0.5278383268E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2020217927E+03 ( -0.96201E+01/ion) - - kinetic (planewave) : 0.1491475053E+03 ( 0.31072E+01/electron) - V_local (planewave) : -0.1445729448E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4174279857E+01 ( -0.86964E-01/electron) - V_Coul (planewave) : 0.9112540766E+02 ( 0.18984E+01/electron) - V_xc. (planewave) : -0.6825420365E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8439700039E+00 - - orbital energies: - 0.6126122E+00 ( 16.670eV) - 0.6087838E+00 ( 16.566eV) - 0.6066926E+00 ( 16.509eV) - 0.5769536E+00 ( 15.700eV) - 0.5664249E+00 ( 15.413eV) - 0.5559802E+00 ( 15.129eV) - 0.5271496E+00 ( 14.345eV) - 0.5152486E+00 ( 14.021eV) - 0.4934928E+00 ( 13.429eV) - 0.4920873E+00 ( 13.390eV) - 0.4773721E+00 ( 12.990eV) - 0.4684281E+00 ( 12.747eV) - 0.4585652E+00 ( 12.478eV) - 0.4495748E+00 ( 12.234eV) - 0.4476625E+00 ( 12.182eV) - 0.4380705E+00 ( 11.921eV) - 0.4191202E+00 ( 11.405eV) - 0.4153692E+00 ( 11.303eV) - 0.3899150E+00 ( 10.610eV) - 0.3618601E+00 ( 9.847eV) - 0.3529514E+00 ( 9.604eV) - 0.3390042E+00 ( 9.225eV) - 0.3321191E+00 ( 9.037eV) - 0.3218161E+00 ( 8.757eV) - 0.3041474E+00 ( 8.276eV) - 0.3032750E+00 ( 8.253eV) - 0.2905795E+00 ( 7.907eV) - 0.2853351E+00 ( 7.764eV) - 0.2632337E+00 ( 7.163eV) - 0.2350696E+00 ( 6.397eV) - 0.2157092E+00 ( 5.870eV) - 0.2073364E+00 ( 5.642eV) - 0.1807751E+00 ( 4.919eV) - 0.1774793E+00 ( 4.829eV) - 0.1702885E+00 ( 4.634eV) - 0.1260050E+00 ( 3.429eV) - -0.5913217E-01 ( -1.609eV) - -0.7515713E-01 ( -2.045eV) - -0.1229766E+00 ( -3.346eV) - -0.1382722E+00 ( -3.763eV) - -0.1483646E+00 ( -4.037eV) - -0.1760797E+00 ( -4.791eV) - -0.1783845E+00 ( -4.854eV) - -0.2234694E+00 ( -6.081eV) - -0.2475841E+00 ( -6.737eV) - -0.2766398E+00 ( -7.528eV) - -0.3006184E+00 ( -8.180eV) - -0.4040669E+00 ( -10.995eV) - - Total PSPW energy : -0.2088426409E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311674E+01 - main loop : 0.143231E+02 - epilogue : 0.363641E-01 - total : 0.174762E+02 - cputime/step: 0.154011E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.113158E+00 0.121675E-02 - dot products : 0.268581E+01 0.288797E-01 - geodesic : 0.267404E+01 0.287531E-01 - ffm_dgemm : 0.517389E+00 0.556333E-02 - fmf_dgemm : 0.206019E+01 0.221526E-01 - m_diagonalize : 0.480139E-01 0.516279E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332479E+00 0.357505E-02 - local pseudopotentials : 0.557899E-03 0.599892E-05 - non-local pseudopotentials : 0.341273E+01 0.366960E-01 - hartree potentials : 0.132165E-01 0.142113E-03 - ion-ion interaction : 0.149591E+01 0.160850E-01 - structure factors : 0.114134E+00 0.122724E-02 - phase factors : 0.579357E-04 0.622965E-06 - masking and packing : 0.465120E+00 0.500129E-02 - queue fft : 0.437853E+01 0.470810E-01 - queue fft (serial) : 0.238201E+01 0.256130E-01 - queue fft (message passing): 0.165831E+01 0.178313E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:33 2011 <<< - Line search: - step= 0.50 grad=-6.3D-03 hess= 6.9D-02 energy= -208.842641 mode=bracket - new step= 0.05 predicted energy= -208.856834 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404200 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088568554E+03 -0.56130E-04 0.92721E-02 - 20 -0.2088569621E+03 -0.11828E-05 0.36726E-05 - 30 -0.2088569645E+03 -0.22847E-07 0.66216E-07 - 40 -0.2088569646E+03 -0.54196E-09 0.12269E-08 - 50 -0.2088569646E+03 -0.38396E-09 0.16732E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569646E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328105428E+02 ( 0.48502E+00/electron) - hartree energy : 0.4561103796E+02 ( 0.95023E+00/electron) - exc-corr energy : -0.5279528316E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020013725E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492330191E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446991787E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4205187330E+01 ( -0.87608E-01/electron) - V_Coul (planewave) : 0.9122207592E+02 ( 0.19005E+01/electron) - V_xc. (planewave) : -0.6826967473E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439952873E+00 - - orbital energies: - 0.6111454E+00 ( 16.630eV) - 0.6099058E+00 ( 16.597eV) - 0.6091696E+00 ( 16.576eV) - 0.5760007E+00 ( 15.674eV) - 0.5679158E+00 ( 15.454eV) - 0.5570034E+00 ( 15.157eV) - 0.5282352E+00 ( 14.374eV) - 0.5149485E+00 ( 14.013eV) - 0.4941530E+00 ( 13.447eV) - 0.4926655E+00 ( 13.406eV) - 0.4783421E+00 ( 13.016eV) - 0.4681578E+00 ( 12.739eV) - 0.4579506E+00 ( 12.462eV) - 0.4510067E+00 ( 12.273eV) - 0.4483129E+00 ( 12.199eV) - 0.4393178E+00 ( 11.955eV) - 0.4190452E+00 ( 11.403eV) - 0.4159006E+00 ( 11.317eV) - 0.3899704E+00 ( 10.612eV) - 0.3624826E+00 ( 9.864eV) - 0.3546026E+00 ( 9.649eV) - 0.3384804E+00 ( 9.211eV) - 0.3330938E+00 ( 9.064eV) - 0.3202644E+00 ( 8.715eV) - 0.3034814E+00 ( 8.258eV) - 0.3031391E+00 ( 8.249eV) - 0.2906896E+00 ( 7.910eV) - 0.2846811E+00 ( 7.747eV) - 0.2631482E+00 ( 7.161eV) - 0.2342038E+00 ( 6.373eV) - 0.2156805E+00 ( 5.869eV) - 0.2073957E+00 ( 5.644eV) - 0.1811729E+00 ( 4.930eV) - 0.1751442E+00 ( 4.766eV) - 0.1683262E+00 ( 4.580eV) - 0.1241173E+00 ( 3.377eV) - -0.5872534E-01 ( -1.598eV) - -0.7258190E-01 ( -1.975eV) - -0.1216180E+00 ( -3.309eV) - -0.1374910E+00 ( -3.741eV) - -0.1474494E+00 ( -4.012eV) - -0.1766318E+00 ( -4.806eV) - -0.1795764E+00 ( -4.887eV) - -0.2222492E+00 ( -6.048eV) - -0.2489559E+00 ( -6.774eV) - -0.2762736E+00 ( -7.518eV) - -0.3015019E+00 ( -8.204eV) - -0.4056692E+00 ( -11.039eV) - - Total PSPW energy : -0.2088569646E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311400E+01 - main loop : 0.145369E+02 - epilogue : 0.358241E-01 - total : 0.176867E+02 - cputime/step: 0.151426E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.120303E+00 0.125316E-02 - dot products : 0.265773E+01 0.276847E-01 - geodesic : 0.266520E+01 0.277625E-01 - ffm_dgemm : 0.531699E+00 0.553853E-02 - fmf_dgemm : 0.208357E+01 0.217038E-01 - m_diagonalize : 0.488701E-01 0.509063E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344442E+00 0.358794E-02 - local pseudopotentials : 0.607014E-03 0.632306E-05 - non-local pseudopotentials : 0.338553E+01 0.352659E-01 - hartree potentials : 0.129380E-01 0.134771E-03 - ion-ion interaction : 0.150727E+01 0.157007E-01 - structure factors : 0.112953E+00 0.117659E-02 - phase factors : 0.600815E-04 0.625849E-06 - masking and packing : 0.504951E+00 0.525991E-02 - queue fft : 0.457023E+01 0.476066E-01 - queue fft (serial) : 0.247238E+01 0.257540E-01 - queue fft (message passing): 0.175713E+01 0.183035E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:51 2011 <<< - - -------- - Step 109 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17835089 5.08736528 3.37349016 - 2 Si 14.0000 4.08560918 6.06511649 7.01955342 - 3 Si 14.0000 1.13740180 9.88893315 4.32822715 - 4 Si 14.0000 4.12655827 1.26354862 6.06481643 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79948529 8.00933744 8.89841191 - 7 Mg 12.0000 4.46447478 3.14314433 1.49463167 - 8 O 8.0000 0.60893726 8.31144911 1.84546050 - 9 O 8.0000 4.65502280 2.84103266 8.54758308 - 10 O 8.0000 3.51901700 6.92961008 4.06238269 - 11 O 8.0000 1.74494306 4.22287169 6.33066088 - 12 O 8.0000 1.57229019 4.50081039 0.52787246 - 13 O 8.0000 3.69166987 6.65167137 9.86517112 - 14 O 8.0000 1.85188376 1.44768212 2.59657203 - 15 O 8.0000 3.41207630 9.70479965 7.79647155 - 16 O 8.0000 4.77016009 10.55007366 3.71842833 - 17 O 8.0000 0.49379998 0.60240811 6.67461524 - 18 O 8.0000 0.04033688 7.51966159 5.80053870 - 19 O 8.0000 5.22362319 3.63282017 4.59250488 - 20 H 1.0000 4.91195838 7.40509279 2.69836048 - 21 H 1.0000 0.35200169 3.74738898 7.69468310 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.497 gamma= 92.359 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:51 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.497 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404200 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:06:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088569646E+03 -0.45048E-10 0.17579E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:06:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088569646E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328105427E+02 ( 0.48502E+00/electron) - hartree energy : 0.4561103794E+02 ( 0.95023E+00/electron) - exc-corr energy : -0.5279528314E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020013725E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492330190E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446991787E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4205187212E+01 ( -0.87608E-01/electron) - V_Coul (planewave) : 0.9122207589E+02 ( 0.19005E+01/electron) - V_xc. (planewave) : -0.6826967471E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439952872E+00 - - orbital energies: - 0.6111454E+00 ( 16.630eV) - 0.6099058E+00 ( 16.597eV) - 0.6091696E+00 ( 16.576eV) - 0.5760007E+00 ( 15.674eV) - 0.5679158E+00 ( 15.454eV) - 0.5570034E+00 ( 15.157eV) - 0.5282352E+00 ( 14.374eV) - 0.5149485E+00 ( 14.013eV) - 0.4941530E+00 ( 13.447eV) - 0.4926655E+00 ( 13.406eV) - 0.4783421E+00 ( 13.016eV) - 0.4681578E+00 ( 12.739eV) - 0.4579506E+00 ( 12.462eV) - 0.4510067E+00 ( 12.273eV) - 0.4483129E+00 ( 12.199eV) - 0.4393178E+00 ( 11.955eV) - 0.4190452E+00 ( 11.403eV) - 0.4159006E+00 ( 11.317eV) - 0.3899704E+00 ( 10.612eV) - 0.3624826E+00 ( 9.864eV) - 0.3546026E+00 ( 9.649eV) - 0.3384804E+00 ( 9.211eV) - 0.3330938E+00 ( 9.064eV) - 0.3202645E+00 ( 8.715eV) - 0.3034814E+00 ( 8.258eV) - 0.3031391E+00 ( 8.249eV) - 0.2906896E+00 ( 7.910eV) - 0.2846811E+00 ( 7.747eV) - 0.2631482E+00 ( 7.161eV) - 0.2342038E+00 ( 6.373eV) - 0.2156805E+00 ( 5.869eV) - 0.2073957E+00 ( 5.644eV) - 0.1811729E+00 ( 4.930eV) - 0.1751442E+00 ( 4.766eV) - 0.1683262E+00 ( 4.580eV) - 0.1241173E+00 ( 3.377eV) - -0.5872534E-01 ( -1.598eV) - -0.7258190E-01 ( -1.975eV) - -0.1216180E+00 ( -3.309eV) - -0.1374910E+00 ( -3.741eV) - -0.1474494E+00 ( -4.012eV) - -0.1766318E+00 ( -4.806eV) - -0.1795764E+00 ( -4.887eV) - -0.2222492E+00 ( -6.048eV) - -0.2489559E+00 ( -6.774eV) - -0.2762736E+00 ( -7.518eV) - -0.3015019E+00 ( -8.204eV) - -0.4056692E+00 ( -11.039eV) - - Total PSPW energy : -0.2088569646E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00900 0.00236 -0.01130 ) - 2 Si ( -0.00900 -0.00236 0.01130 ) - 3 Si ( 0.00269 -0.00124 -0.00476 ) - 4 Si ( -0.00269 0.00124 0.00476 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00312 0.00275 -0.00405 ) - 7 Mg ( 0.00312 -0.00275 0.00405 ) - 8 O ( 0.01220 0.00509 0.00013 ) - 9 O ( -0.01220 -0.00509 -0.00013 ) - 10 O ( -0.00061 0.00519 0.01241 ) - 11 O ( 0.00061 -0.00519 -0.01241 ) - 12 O ( -0.00973 -0.00511 0.02449 ) - 13 O ( 0.00973 0.00511 -0.02449 ) - 14 O ( -0.00476 0.00192 0.00406 ) - 15 O ( 0.00476 -0.00192 -0.00406 ) - 16 O ( -0.01460 0.01252 0.04603 ) - 17 O ( 0.01460 -0.01252 -0.04603 ) - 18 O ( -0.00898 0.00748 0.01651 ) - 19 O ( 0.00898 -0.00748 -0.01651 ) - 20 H ( -0.00157 0.00107 -0.00564 ) - 21 H ( 0.00157 -0.00107 0.00564 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.930776E-01 - |F|/nion = 0.443227E-02 - max|Fatom|= 0.498853E-01 ( 2.565eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00160 0.02970 -0.00291 ) - ( 0.04840 -0.02093 -0.00181 ) - ( 0.00074 0.00003 0.02404 ) - =================================================== - |S| = 0.65232E-01 - pressure = 0.505E-03 au - = 0.149E+00 Mbar - = 0.149E+02 GPa - = 0.147E+06 atm - - - dE/da = -0.00314 - dE/db = -0.02118 - dE/dc = 0.02413 - dE/dalpha = 0.02666 - dE/dbeta = -0.00255 - dE/dgamma = -0.32256 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223393E+00 - main loop : 0.566243E+01 - epilogue : 0.371659E-01 - total : 0.592299E+01 - cputime/step: 0.141561E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.347877E-01 0.869691E-02 - dot products : 0.357063E+00 0.892657E-01 - geodesic : 0.786602E-01 0.196651E-01 - ffm_dgemm : 0.137012E-01 0.342530E-02 - fmf_dgemm : 0.401146E-01 0.100287E-01 - m_diagonalize : 0.240874E-02 0.602186E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143096E-01 0.357741E-02 - local pseudopotentials : 0.465441E-02 0.116360E-02 - non-local pseudopotentials : 0.555343E+00 0.138836E+00 - hartree potentials : 0.611782E-03 0.152946E-03 - ion-ion interaction : 0.125898E+01 0.314745E+00 - structure factors : 0.328898E-01 0.822246E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.454738E-01 0.113685E-01 - queue fft : 0.185428E+00 0.463570E-01 - queue fft (serial) : 0.101598E+00 0.253996E-01 - queue fft (message passing): 0.691090E-01 0.172772E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:06:57 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 109 -208.85696455 -2.7D-04 0.46943 0.10715 0.00011 0.00047 8176.9 - ok ok - - Forcing step in negative mode 1 eval=-1.5D+02 grad=-2.8D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-3.4D+00 grad= 2.1D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-1.5D+00 grad= 4.7D-02 step=-3.2D-02 - Forcing step in negative mode 4 eval=-9.4D-01 grad= 7.0D-04 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:06:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987050365094 48.00000000000000 1.2949634906078700E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.242 0.593 > - a2=< -0.100 11.011 0.106 > - a3=< -1.287 0.380 9.683 > - reciprocal: b1=< 0.935 0.007 0.124 > - b2=< 0.023 0.571 -0.019 > - b3=< -0.057 -0.007 0.642 > - lattice: a= 6.677 b= 11.012 c= 9.775 - alpha= 87.153 beta= 92.550 gamma= 92.551 - omega= 716.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63390424 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088482327E+03 -0.93176E-04 0.18742E-01 - 20 -0.2088484158E+03 -0.16605E-05 0.60900E-05 - 30 -0.2088484190E+03 -0.26281E-07 0.68990E-07 - 40 -0.2088484190E+03 -0.72622E-09 0.15353E-08 - 50 -0.2088484190E+03 -0.48959E-09 0.26141E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088484190E+03 ( -0.99452E+01/ion) - total orbital energy: 0.2327030913E+02 ( 0.48480E+00/electron) - hartree energy : 0.4548220891E+02 ( 0.94755E+00/electron) - exc-corr energy : -0.5279172201E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2021096610E+03 ( -0.96243E+01/ion) - - kinetic (planewave) : 0.1492078229E+03 ( 0.31085E+01/electron) - V_local (planewave) : -0.1444446674E+03 ( -0.30093E+01/electron) - V_nl (planewave) : -0.4192400423E+01 ( -0.87342E-01/electron) - V_Coul (planewave) : 0.9096441781E+02 ( 0.18951E+01/electron) - V_xc. (planewave) : -0.6826486377E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8440409580E+00 - - orbital energies: - 0.6097913E+00 ( 16.593eV) - 0.6077242E+00 ( 16.537eV) - 0.6075280E+00 ( 16.532eV) - 0.5740444E+00 ( 15.621eV) - 0.5672743E+00 ( 15.436eV) - 0.5579061E+00 ( 15.182eV) - 0.5282338E+00 ( 14.374eV) - 0.5150606E+00 ( 14.016eV) - 0.4944037E+00 ( 13.454eV) - 0.4916277E+00 ( 13.378eV) - 0.4767615E+00 ( 12.973eV) - 0.4690927E+00 ( 12.765eV) - 0.4587821E+00 ( 12.484eV) - 0.4487854E+00 ( 12.212eV) - 0.4478150E+00 ( 12.186eV) - 0.4380026E+00 ( 11.919eV) - 0.4174682E+00 ( 11.360eV) - 0.4164910E+00 ( 11.333eV) - 0.3912221E+00 ( 10.646eV) - 0.3617389E+00 ( 9.843eV) - 0.3516117E+00 ( 9.568eV) - 0.3400557E+00 ( 9.253eV) - 0.3315232E+00 ( 9.021eV) - 0.3210863E+00 ( 8.737eV) - 0.3047500E+00 ( 8.293eV) - 0.3030839E+00 ( 8.247eV) - 0.2901586E+00 ( 7.896eV) - 0.2853519E+00 ( 7.765eV) - 0.2636558E+00 ( 7.174eV) - 0.2358521E+00 ( 6.418eV) - 0.2167341E+00 ( 5.898eV) - 0.2073998E+00 ( 5.644eV) - 0.1804346E+00 ( 4.910eV) - 0.1770567E+00 ( 4.818eV) - 0.1708343E+00 ( 4.649eV) - 0.1268983E+00 ( 3.453eV) - -0.6026055E-01 ( -1.640eV) - -0.7387427E-01 ( -2.010eV) - -0.1244820E+00 ( -3.387eV) - -0.1393234E+00 ( -3.791eV) - -0.1496014E+00 ( -4.071eV) - -0.1762711E+00 ( -4.797eV) - -0.1764133E+00 ( -4.800eV) - -0.2244684E+00 ( -6.108eV) - -0.2469777E+00 ( -6.721eV) - -0.2747044E+00 ( -7.475eV) - -0.3017569E+00 ( -8.211eV) - -0.4029528E+00 ( -10.965eV) - - Total PSPW energy : -0.2088484190E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314130E+01 - main loop : 0.143903E+02 - epilogue : 0.406399E-01 - total : 0.175722E+02 - cputime/step: 0.153088E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117332E+00 0.124822E-02 - dot products : 0.270854E+01 0.288142E-01 - geodesic : 0.264883E+01 0.281790E-01 - ffm_dgemm : 0.516476E+00 0.549442E-02 - fmf_dgemm : 0.203753E+01 0.216758E-01 - m_diagonalize : 0.479999E-01 0.510637E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336314E+00 0.357781E-02 - local pseudopotentials : 0.699043E-03 0.743663E-05 - non-local pseudopotentials : 0.344613E+01 0.366609E-01 - hartree potentials : 0.132194E-01 0.140631E-03 - ion-ion interaction : 0.149593E+01 0.159141E-01 - structure factors : 0.114454E+00 0.121759E-02 - phase factors : 0.581741E-04 0.618874E-06 - masking and packing : 0.473923E+00 0.504173E-02 - queue fft : 0.440770E+01 0.468904E-01 - queue fft (serial) : 0.239911E+01 0.255225E-01 - queue fft (message passing): 0.167111E+01 0.177778E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:14 2011 <<< - Line search: - step= 0.90 grad=-6.1D-03 hess= 1.7D-02 energy= -208.848419 mode=bracket - new step= 0.18 predicted energy= -208.857501 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987629455600 48.00000000000000 1.2370544400397421E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.227 0.597 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.375 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.780 - alpha= 87.190 beta= 92.507 gamma= 92.396 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63401439 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088424116E+03 -0.58813E-04 0.12112E-01 - 20 -0.2088425283E+03 -0.10710E-05 0.38968E-05 - 30 -0.2088425303E+03 -0.17042E-07 0.46273E-07 - 40 -0.2088425304E+03 -0.48678E-09 0.10542E-08 - 50 -0.2088425304E+03 -0.33839E-09 0.17154E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088425304E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328144222E+02 ( 0.48503E+00/electron) - hartree energy : 0.4557278209E+02 ( 0.94943E+00/electron) - exc-corr energy : -0.5279169434E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020244032E+03 ( -0.96202E+01/ion) - - kinetic (planewave) : 0.1491934768E+03 ( 0.31082E+01/electron) - V_local (planewave) : -0.1446078233E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4184868358E+01 ( -0.87185E-01/electron) - V_Coul (planewave) : 0.9114556418E+02 ( 0.18989E+01/electron) - V_xc. (planewave) : -0.6826490703E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439513394E+00 - - orbital energies: - 0.6107665E+00 ( 16.620eV) - 0.6098194E+00 ( 16.594eV) - 0.6089109E+00 ( 16.569eV) - 0.5758419E+00 ( 15.670eV) - 0.5678761E+00 ( 15.453eV) - 0.5578048E+00 ( 15.179eV) - 0.5283327E+00 ( 14.377eV) - 0.5153085E+00 ( 14.022eV) - 0.4938877E+00 ( 13.439eV) - 0.4923047E+00 ( 13.396eV) - 0.4779507E+00 ( 13.006eV) - 0.4683861E+00 ( 12.746eV) - 0.4582080E+00 ( 12.469eV) - 0.4504029E+00 ( 12.256eV) - 0.4482396E+00 ( 12.197eV) - 0.4392240E+00 ( 11.952eV) - 0.4188163E+00 ( 11.397eV) - 0.4159121E+00 ( 11.318eV) - 0.3901404E+00 ( 10.616eV) - 0.3623564E+00 ( 9.860eV) - 0.3539945E+00 ( 9.633eV) - 0.3389348E+00 ( 9.223eV) - 0.3329304E+00 ( 9.060eV) - 0.3206549E+00 ( 8.726eV) - 0.3039532E+00 ( 8.271eV) - 0.3030596E+00 ( 8.247eV) - 0.2904915E+00 ( 7.905eV) - 0.2849448E+00 ( 7.754eV) - 0.2632386E+00 ( 7.163eV) - 0.2344808E+00 ( 6.381eV) - 0.2160291E+00 ( 5.878eV) - 0.2074374E+00 ( 5.645eV) - 0.1810310E+00 ( 4.926eV) - 0.1756937E+00 ( 4.781eV) - 0.1687878E+00 ( 4.593eV) - 0.1248570E+00 ( 3.398eV) - -0.5916583E-01 ( -1.610eV) - -0.7295810E-01 ( -1.985eV) - -0.1222747E+00 ( -3.327eV) - -0.1379914E+00 ( -3.755eV) - -0.1480323E+00 ( -4.028eV) - -0.1766153E+00 ( -4.806eV) - -0.1790413E+00 ( -4.872eV) - -0.2227766E+00 ( -6.062eV) - -0.2486082E+00 ( -6.765eV) - -0.2760367E+00 ( -7.511eV) - -0.3016209E+00 ( -8.208eV) - -0.4051661E+00 ( -11.025eV) - - Total PSPW energy : -0.2088425304E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317311E+01 - main loop : 0.148948E+02 - epilogue : 0.366540E-01 - total : 0.181045E+02 - cputime/step: 0.150452E+00 ( 99 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121174E+00 0.122398E-02 - dot products : 0.277157E+01 0.279957E-01 - geodesic : 0.269959E+01 0.272686E-01 - ffm_dgemm : 0.518600E+00 0.523839E-02 - fmf_dgemm : 0.210781E+01 0.212910E-01 - m_diagonalize : 0.481255E-01 0.486116E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354784E+00 0.358368E-02 - local pseudopotentials : 0.688076E-03 0.695026E-05 - non-local pseudopotentials : 0.356650E+01 0.360253E-01 - hartree potentials : 0.137208E-01 0.138593E-03 - ion-ion interaction : 0.150375E+01 0.151894E-01 - structure factors : 0.117572E+00 0.118760E-02 - phase factors : 0.503063E-04 0.508145E-06 - masking and packing : 0.500680E+00 0.505737E-02 - queue fft : 0.467406E+01 0.472127E-01 - queue fft (serial) : 0.254257E+01 0.256826E-01 - queue fft (message passing): 0.177283E+01 0.179074E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:33 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.196 beta= 92.499 gamma= 92.368 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63403507 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088432838E+03 -0.20603E-05 0.40137E-03 - 20 -0.2088432878E+03 -0.36371E-07 0.13245E-06 - 30 -0.2088432879E+03 -0.54305E-09 0.16835E-08 - 40 -0.2088432879E+03 -0.46764E-09 0.29784E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088432879E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328336558E+02 ( 0.48507E+00/electron) - hartree energy : 0.4559284709E+02 ( 0.94985E+00/electron) - exc-corr energy : -0.5279225284E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020072147E+03 ( -0.96194E+01/ion) - - kinetic (planewave) : 0.1491988549E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1446470230E+03 ( -0.30135E+01/electron) - V_nl (planewave) : -0.4188499305E+01 ( -0.87260E-01/electron) - V_Coul (planewave) : 0.9118569418E+02 ( 0.18997E+01/electron) - V_xc. (planewave) : -0.6826566117E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439440732E+00 - - orbital energies: - 0.6112321E+00 ( 16.633eV) - 0.6099054E+00 ( 16.597eV) - 0.6092308E+00 ( 16.578eV) - 0.5761173E+00 ( 15.677eV) - 0.5679826E+00 ( 15.456eV) - 0.5576986E+00 ( 15.176eV) - 0.5282729E+00 ( 14.375eV) - 0.5153459E+00 ( 14.023eV) - 0.4938966E+00 ( 13.440eV) - 0.4924281E+00 ( 13.400eV) - 0.4781972E+00 ( 13.013eV) - 0.4682163E+00 ( 12.741eV) - 0.4581103E+00 ( 12.466eV) - 0.4509158E+00 ( 12.270eV) - 0.4482212E+00 ( 12.197eV) - 0.4394404E+00 ( 11.958eV) - 0.4190693E+00 ( 11.404eV) - 0.4158177E+00 ( 11.315eV) - 0.3899581E+00 ( 10.611eV) - 0.3624828E+00 ( 9.864eV) - 0.3543682E+00 ( 9.643eV) - 0.3387426E+00 ( 9.218eV) - 0.3331761E+00 ( 9.066eV) - 0.3205194E+00 ( 8.722eV) - 0.3037777E+00 ( 8.266eV) - 0.3030955E+00 ( 8.248eV) - 0.2905616E+00 ( 7.907eV) - 0.2848053E+00 ( 7.750eV) - 0.2631587E+00 ( 7.161eV) - 0.2342125E+00 ( 6.373eV) - 0.2158684E+00 ( 5.874eV) - 0.2074737E+00 ( 5.646eV) - 0.1811426E+00 ( 4.929eV) - 0.1754465E+00 ( 4.774eV) - 0.1683865E+00 ( 4.582eV) - 0.1243354E+00 ( 3.383eV) - -0.5891620E-01 ( -1.603eV) - -0.7271631E-01 ( -1.979eV) - -0.1218521E+00 ( -3.316eV) - -0.1377222E+00 ( -3.748eV) - -0.1476889E+00 ( -4.019eV) - -0.1767064E+00 ( -4.808eV) - -0.1794949E+00 ( -4.884eV) - -0.2224745E+00 ( -6.054eV) - -0.2489083E+00 ( -6.773eV) - -0.2762521E+00 ( -7.517eV) - -0.3016034E+00 ( -8.207eV) - -0.4055921E+00 ( -11.037eV) - - Total PSPW energy : -0.2088432879E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316648E+01 - main loop : 0.111482E+02 - epilogue : 0.407679E-01 - total : 0.143555E+02 - cputime/step: 0.157017E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.868971E-01 0.122390E-02 - dot products : 0.210004E+01 0.295780E-01 - geodesic : 0.208055E+01 0.293035E-01 - ffm_dgemm : 0.386868E+00 0.544884E-02 - fmf_dgemm : 0.157652E+01 0.222045E-01 - m_diagonalize : 0.367203E-01 0.517187E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.253331E+00 0.356804E-02 - local pseudopotentials : 0.653982E-03 0.921102E-05 - non-local pseudopotentials : 0.272125E+01 0.383275E-01 - hartree potentials : 0.100398E-01 0.141406E-03 - ion-ion interaction : 0.119435E+01 0.168219E-01 - structure factors : 0.902216E-01 0.127073E-02 - phase factors : 0.560284E-04 0.789132E-06 - masking and packing : 0.349295E+00 0.491965E-02 - queue fft : 0.330441E+01 0.465409E-01 - queue fft (serial) : 0.181064E+01 0.255019E-01 - queue fft (message passing): 0.123547E+01 0.174009E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:07:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:07:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.494 gamma= 92.349 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404895 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:07:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088613740E+03 -0.14062E-05 0.21569E-03 - 20 -0.2088613769E+03 -0.22720E-07 0.86921E-07 - 30 -0.2088613769E+03 -0.82431E-09 0.90232E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:07:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088613769E+03 ( -0.99458E+01/ion) - total orbital energy: 0.2328085476E+02 ( 0.48502E+00/electron) - hartree energy : 0.4562146419E+02 ( 0.95045E+00/electron) - exc-corr energy : -0.5279622589E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019954738E+03 ( -0.96188E+01/ion) - - kinetic (planewave) : 0.1492452639E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447240514E+03 ( -0.30151E+01/electron) - V_nl (planewave) : -0.4212353918E+01 ( -0.87757E-01/electron) - V_Coul (planewave) : 0.9124292838E+02 ( 0.19009E+01/electron) - V_xc. (planewave) : -0.6827093222E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440094235E+00 - - orbital energies: - 0.6114562E+00 ( 16.639eV) - 0.6099876E+00 ( 16.599eV) - 0.6093039E+00 ( 16.580eV) - 0.5760669E+00 ( 15.676eV) - 0.5680682E+00 ( 15.458eV) - 0.5568280E+00 ( 15.152eV) - 0.5281639E+00 ( 14.372eV) - 0.5149337E+00 ( 14.012eV) - 0.4941764E+00 ( 13.447eV) - 0.4926926E+00 ( 13.407eV) - 0.4784643E+00 ( 13.020eV) - 0.4679980E+00 ( 12.735eV) - 0.4579207E+00 ( 12.461eV) - 0.4512076E+00 ( 12.278eV) - 0.4482644E+00 ( 12.198eV) - 0.4391521E+00 ( 11.950eV) - 0.4191677E+00 ( 11.406eV) - 0.4158822E+00 ( 11.317eV) - 0.3899143E+00 ( 10.610eV) - 0.3624127E+00 ( 9.862eV) - 0.3547080E+00 ( 9.652eV) - 0.3382519E+00 ( 9.204eV) - 0.3330417E+00 ( 9.063eV) - 0.3202548E+00 ( 8.715eV) - 0.3033739E+00 ( 8.255eV) - 0.3030868E+00 ( 8.247eV) - 0.2906764E+00 ( 7.910eV) - 0.2846596E+00 ( 7.746eV) - 0.2631748E+00 ( 7.161eV) - 0.2340834E+00 ( 6.370eV) - 0.2155969E+00 ( 5.867eV) - 0.2074262E+00 ( 5.644eV) - 0.1812029E+00 ( 4.931eV) - 0.1749602E+00 ( 4.761eV) - 0.1682268E+00 ( 4.578eV) - 0.1239333E+00 ( 3.372eV) - -0.5863226E-01 ( -1.595eV) - -0.7249446E-01 ( -1.973eV) - -0.1214933E+00 ( -3.306eV) - -0.1373268E+00 ( -3.737eV) - -0.1472735E+00 ( -4.008eV) - -0.1766197E+00 ( -4.806eV) - -0.1796982E+00 ( -4.890eV) - -0.2221193E+00 ( -6.044eV) - -0.2490479E+00 ( -6.777eV) - -0.2763594E+00 ( -7.520eV) - -0.3014493E+00 ( -8.203eV) - -0.4057779E+00 ( -11.042eV) - - Total PSPW energy : -0.2088613769E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316300E+01 - main loop : 0.950330E+01 - epilogue : 0.389481E-01 - total : 0.127052E+02 - cputime/step: 0.150846E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.809093E-01 0.128427E-02 - dot products : 0.177620E+01 0.281937E-01 - geodesic : 0.181353E+01 0.287861E-01 - ffm_dgemm : 0.363678E+00 0.577266E-02 - fmf_dgemm : 0.138573E+01 0.219957E-01 - m_diagonalize : 0.341642E-01 0.542289E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226175E+00 0.359007E-02 - local pseudopotentials : 0.653028E-03 0.103655E-04 - non-local pseudopotentials : 0.216367E+01 0.343439E-01 - hartree potentials : 0.859976E-02 0.136504E-03 - ion-ion interaction : 0.905327E+00 0.143703E-01 - structure factors : 0.702698E-01 0.111539E-02 - phase factors : 0.541210E-04 0.859064E-06 - masking and packing : 0.339540E+00 0.538952E-02 - queue fft : 0.298218E+01 0.473362E-01 - queue fft (serial) : 0.162133E+01 0.257355E-01 - queue fft (message passing): 0.113986E+01 0.180930E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995379793375 48.00000000000000 4.6202066251055385E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.220 0.599 > - a2=< -0.094 11.001 0.106 > - a3=< -1.288 0.372 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.572 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.782 - alpha= 87.205 beta= 92.489 gamma= 92.330 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63406292 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088586990E+03 -0.81543E-06 0.17835E-03 - 20 -0.2088587006E+03 -0.14646E-07 0.53929E-07 - 30 -0.2088587006E+03 -0.81030E-09 0.57718E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088587006E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328239602E+02 ( 0.48505E+00/electron) - hartree energy : 0.4563220073E+02 ( 0.95067E+00/electron) - exc-corr energy : -0.5279592589E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019835074E+03 ( -0.96183E+01/ion) - - kinetic (planewave) : 0.1492385619E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447424523E+03 ( -0.30155E+01/electron) - V_nl (planewave) : -0.4207577669E+01 ( -0.87658E-01/electron) - V_Coul (planewave) : 0.9126440146E+02 ( 0.19013E+01/electron) - V_xc. (planewave) : -0.6827053735E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439920908E+00 - - orbital energies: - 0.6117892E+00 ( 16.648eV) - 0.6100705E+00 ( 16.601eV) - 0.6095289E+00 ( 16.586eV) - 0.5763962E+00 ( 15.685eV) - 0.5682344E+00 ( 15.463eV) - 0.5568230E+00 ( 15.152eV) - 0.5282142E+00 ( 14.374eV) - 0.5149425E+00 ( 14.012eV) - 0.4941826E+00 ( 13.447eV) - 0.4927554E+00 ( 13.409eV) - 0.4787019E+00 ( 13.026eV) - 0.4679477E+00 ( 12.734eV) - 0.4578073E+00 ( 12.458eV) - 0.4515150E+00 ( 12.286eV) - 0.4481985E+00 ( 12.196eV) - 0.4392796E+00 ( 11.954eV) - 0.4193300E+00 ( 11.411eV) - 0.4158725E+00 ( 11.317eV) - 0.3897792E+00 ( 10.607eV) - 0.3624854E+00 ( 9.864eV) - 0.3549630E+00 ( 9.659eV) - 0.3381170E+00 ( 9.201eV) - 0.3331717E+00 ( 9.066eV) - 0.3201674E+00 ( 8.712eV) - 0.3032764E+00 ( 8.253eV) - 0.3031195E+00 ( 8.248eV) - 0.2906954E+00 ( 7.910eV) - 0.2845604E+00 ( 7.743eV) - 0.2631104E+00 ( 7.160eV) - 0.2339134E+00 ( 6.365eV) - 0.2155649E+00 ( 5.866eV) - 0.2074340E+00 ( 5.645eV) - 0.1812629E+00 ( 4.932eV) - 0.1747960E+00 ( 4.756eV) - 0.1679516E+00 ( 4.570eV) - 0.1236779E+00 ( 3.365eV) - -0.5851624E-01 ( -1.592eV) - -0.7239061E-01 ( -1.970eV) - -0.1212608E+00 ( -3.300eV) - -0.1371717E+00 ( -3.733eV) - -0.1470603E+00 ( -4.002eV) - -0.1767143E+00 ( -4.809eV) - -0.1800283E+00 ( -4.899eV) - -0.2219460E+00 ( -6.040eV) - -0.2492808E+00 ( -6.783eV) - -0.2765347E+00 ( -7.525eV) - -0.3014541E+00 ( -8.203eV) - -0.4060802E+00 ( -11.050eV) - - Total PSPW energy : -0.2088587006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312442E+01 - main loop : 0.922049E+01 - epilogue : 0.356700E-01 - total : 0.123806E+02 - cputime/step: 0.151156E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.762095E-01 0.124934E-02 - dot products : 0.170432E+01 0.279397E-01 - geodesic : 0.166792E+01 0.273430E-01 - ffm_dgemm : 0.341924E+00 0.560531E-02 - fmf_dgemm : 0.134359E+01 0.220261E-01 - m_diagonalize : 0.320666E-01 0.525682E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218556E+00 0.358289E-02 - local pseudopotentials : 0.591993E-03 0.970481E-05 - non-local pseudopotentials : 0.219407E+01 0.359684E-01 - hartree potentials : 0.858569E-02 0.140749E-03 - ion-ion interaction : 0.901548E+00 0.147795E-01 - structure factors : 0.709016E-01 0.116232E-02 - phase factors : 0.588894E-04 0.965400E-06 - masking and packing : 0.313674E+00 0.514219E-02 - queue fft : 0.286908E+01 0.470341E-01 - queue fft (serial) : 0.156116E+01 0.255928E-01 - queue fft (message passing): 0.108895E+01 0.178517E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:12 2011 <<< -warning: line search wanted E= -208.857501 found E= -208.842530 Flipped sign to alpha=-0.04 - - -------- - Step 110 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17774570 5.08694338 3.37463560 - 2 Si 14.0000 4.08643987 6.06570641 7.01893340 - 3 Si 14.0000 1.13714558 9.88856177 4.32899193 - 4 Si 14.0000 4.12704000 1.26408801 6.06457707 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.80021706 8.00927571 8.89894445 - 7 Mg 12.0000 4.46396852 3.14337407 1.49462455 - 8 O 8.0000 0.60871651 8.31115589 1.84499821 - 9 O 8.0000 4.65546907 2.84149390 8.54857079 - 10 O 8.0000 3.51886098 6.92960091 4.06266498 - 11 O 8.0000 1.74532460 4.22304887 6.33090402 - 12 O 8.0000 1.57235868 4.50117841 0.52793977 - 13 O 8.0000 3.69182690 6.65147138 9.86562923 - 14 O 8.0000 1.85183203 1.44716485 2.59776150 - 15 O 8.0000 3.41235355 9.70548494 7.79580750 - 16 O 8.0000 4.77034990 10.54887694 3.71783164 - 17 O 8.0000 0.49383568 0.60377284 6.67573736 - 18 O 8.0000 0.04078565 7.51798626 5.80098466 - 19 O 8.0000 5.22339993 3.63466353 4.59258434 - 20 H 1.0000 4.91198040 7.40487623 2.69944304 - 21 H 1.0000 0.35220517 3.74777356 7.69412596 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.494 gamma= 92.349 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.494 gamma= 92.349 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404895 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088613750E+03 -0.98424E-06 0.17912E-03 - 20 -0.2088613769E+03 -0.16347E-07 0.62887E-07 - 30 -0.2088613769E+03 -0.86713E-09 0.66080E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088613769E+03 ( -0.99458E+01/ion) - total orbital energy: 0.2328085260E+02 ( 0.48502E+00/electron) - hartree energy : 0.4562146235E+02 ( 0.95045E+00/electron) - exc-corr energy : -0.5279622659E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019954738E+03 ( -0.96188E+01/ion) - - kinetic (planewave) : 0.1492452630E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447240463E+03 ( -0.30151E+01/electron) - V_nl (planewave) : -0.4212355583E+01 ( -0.87757E-01/electron) - V_Coul (planewave) : 0.9124292470E+02 ( 0.19009E+01/electron) - V_xc. (planewave) : -0.6827093323E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440094370E+00 - - orbital energies: - 0.6114569E+00 ( 16.639eV) - 0.6099878E+00 ( 16.599eV) - 0.6093042E+00 ( 16.580eV) - 0.5760674E+00 ( 15.676eV) - 0.5680681E+00 ( 15.458eV) - 0.5568283E+00 ( 15.152eV) - 0.5281639E+00 ( 14.372eV) - 0.5149338E+00 ( 14.012eV) - 0.4941765E+00 ( 13.447eV) - 0.4926928E+00 ( 13.407eV) - 0.4784644E+00 ( 13.020eV) - 0.4679977E+00 ( 12.735eV) - 0.4579206E+00 ( 12.461eV) - 0.4512080E+00 ( 12.278eV) - 0.4482646E+00 ( 12.198eV) - 0.4391524E+00 ( 11.950eV) - 0.4191677E+00 ( 11.406eV) - 0.4158824E+00 ( 11.317eV) - 0.3899144E+00 ( 10.610eV) - 0.3624125E+00 ( 9.862eV) - 0.3547085E+00 ( 9.652eV) - 0.3382517E+00 ( 9.204eV) - 0.3330417E+00 ( 9.063eV) - 0.3202543E+00 ( 8.715eV) - 0.3033737E+00 ( 8.255eV) - 0.3030866E+00 ( 8.247eV) - 0.2906764E+00 ( 7.910eV) - 0.2846594E+00 ( 7.746eV) - 0.2631750E+00 ( 7.161eV) - 0.2340834E+00 ( 6.370eV) - 0.2155968E+00 ( 5.867eV) - 0.2074262E+00 ( 5.644eV) - 0.1812028E+00 ( 4.931eV) - 0.1749597E+00 ( 4.761eV) - 0.1682259E+00 ( 4.578eV) - 0.1239327E+00 ( 3.372eV) - -0.5863193E-01 ( -1.595eV) - -0.7249448E-01 ( -1.973eV) - -0.1214926E+00 ( -3.306eV) - -0.1373266E+00 ( -3.737eV) - -0.1472734E+00 ( -4.008eV) - -0.1766201E+00 ( -4.806eV) - -0.1796989E+00 ( -4.890eV) - -0.2221187E+00 ( -6.044eV) - -0.2490484E+00 ( -6.777eV) - -0.2763594E+00 ( -7.520eV) - -0.3014496E+00 ( -8.203eV) - -0.4057786E+00 ( -11.042eV) - - Total PSPW energy : -0.2088613769E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00957 0.00239 -0.01213 ) - 2 Si ( -0.00957 -0.00239 0.01213 ) - 3 Si ( 0.00347 -0.00074 -0.00531 ) - 4 Si ( -0.00347 0.00074 0.00531 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00301 0.00272 -0.00419 ) - 7 Mg ( 0.00301 -0.00272 0.00419 ) - 8 O ( 0.01406 0.00708 -0.00067 ) - 9 O ( -0.01406 -0.00708 0.00067 ) - 10 O ( 0.00003 0.00610 0.01192 ) - 11 O ( -0.00003 -0.00610 -0.01192 ) - 12 O ( -0.00467 -0.00056 0.02145 ) - 13 O ( 0.00467 0.00056 -0.02145 ) - 14 O ( -0.00430 0.00278 0.00334 ) - 15 O ( 0.00430 -0.00278 -0.00334 ) - 16 O ( -0.01950 0.00885 0.05032 ) - 17 O ( 0.01950 -0.00885 -0.05032 ) - 18 O ( -0.01351 0.00450 0.02001 ) - 19 O ( 0.01351 -0.00450 -0.02001 ) - 20 H ( -0.00098 0.00161 -0.00620 ) - 21 H ( 0.00098 -0.00161 0.00620 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.990194E-01 - |F|/nion = 0.471521E-02 - max|Fatom|= 0.546895E-01 ( 2.812eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00283 0.02917 -0.00193 ) - ( 0.04779 -0.02158 -0.00094 ) - ( 0.00215 0.00078 0.02452 ) - =================================================== - |S| = 0.64956E-01 - pressure = 0.386E-04 au - = 0.114E-01 Mbar - = 0.114E+01 GPa - = 0.112E+05 atm - - - dE/da = -0.00421 - dE/db = -0.02182 - dE/dc = 0.02451 - dE/dalpha = 0.01791 - dE/dbeta = -0.01272 - dE/dgamma = -0.31786 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310804E+01 - main loop : 0.139852E+02 - epilogue : 0.405521E-01 - total : 0.171338E+02 - cputime/step: 0.229265E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.106788E+00 0.175063E-02 - dot products : 0.196154E+01 0.321564E-01 - geodesic : 0.172388E+01 0.282603E-01 - ffm_dgemm : 0.341876E+00 0.560453E-02 - fmf_dgemm : 0.130770E+01 0.214377E-01 - m_diagonalize : 0.321975E-01 0.527827E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.218888E+00 0.358833E-02 - local pseudopotentials : 0.520110E-02 0.852640E-04 - non-local pseudopotentials : 0.247811E+01 0.406247E-01 - hartree potentials : 0.858426E-02 0.140726E-03 - ion-ion interaction : 0.187310E+01 0.307066E-01 - structure factors : 0.873945E-01 0.143270E-02 - phase factors : 0.560284E-04 0.918498E-06 - masking and packing : 0.330714E+00 0.542154E-02 - queue fft : 0.284916E+01 0.467075E-01 - queue fft (serial) : 0.155738E+01 0.255308E-01 - queue fft (message passing): 0.107333E+01 0.175955E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:29 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 110 -208.86137690 -4.4D-03 0.51598 0.11265 0.00015 0.00094 8269.2 - ok ok - - Forcing step in negative mode 1 eval=-8.4D+03 grad= 2.7D-01 step=-9.0D-03 - Limiting step in negative mode 2 eval=-4.0D+00 grad=-3.9D-01 step= 9.0D-02 - Taking step in negative mode 3 eval=-3.4D+00 grad= 1.2D-01 step=-3.7D-02 - Forcing step in negative mode 4 eval=-1.6D+00 grad=-1.1D-02 step= 9.0D-03 - Taking step in negative mode 5 eval=-1.5D+00 grad= 9.2D-02 step=-6.3D-02 - Forcing step in negative mode 6 eval=-5.9D-02 grad= 1.3D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974770296095 47.99999999999999 2.5229703904727785E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.275 0.596 > - a2=< -0.103 11.013 0.106 > - a3=< -1.287 0.364 9.674 > - reciprocal: b1=< 0.934 0.008 0.124 > - b2=< 0.025 0.571 -0.018 > - b3=< -0.058 -0.007 0.642 > - lattice: a= 6.679 b= 11.014 c= 9.767 - alpha= 87.243 beta= 92.537 gamma= 92.843 - omega= 716.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63416246 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2086574796E+03 -0.91273E-02 0.19174E+01 - - 10 steepest descent iterations performed - 20 -0.2086760700E+03 -0.11367E-03 0.59748E-03 - 30 -0.2086763095E+03 -0.15507E-05 0.57335E-05 - 40 -0.2086763131E+03 -0.33819E-07 0.58246E-07 - 50 -0.2086763132E+03 -0.81172E-09 0.21035E-08 - 60 -0.2086763132E+03 -0.62902E-09 0.47565E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:08:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2086763132E+03 ( -0.99370E+01/ion) - total orbital energy: 0.2334510043E+02 ( 0.48636E+00/electron) - hartree energy : 0.4522444733E+02 ( 0.94218E+00/electron) - exc-corr energy : -0.5281265907E+02 ( -0.11003E+01/electron) - ion-ion energy : -0.2022746695E+03 ( -0.96321E+01/ion) - - kinetic (planewave) : 0.1494433773E+03 ( 0.31134E+01/electron) - V_local (planewave) : -0.1442019697E+03 ( -0.30042E+01/electron) - V_nl (planewave) : -0.4054839593E+01 ( -0.84476E-01/electron) - V_Coul (planewave) : 0.9044889467E+02 ( 0.18844E+01/electron) - V_xc. (planewave) : -0.6829036220E+02 ( -0.14227E+01/electron) - Virial Coefficient : -0.8437863166E+00 - - orbital energies: - 0.6247262E+00 ( 17.000eV) - 0.6005453E+00 ( 16.342eV) - 0.5963675E+00 ( 16.228eV) - 0.5737478E+00 ( 15.613eV) - 0.5612180E+00 ( 15.272eV) - 0.5525585E+00 ( 15.036eV) - 0.5333937E+00 ( 14.514eV) - 0.5268276E+00 ( 14.336eV) - 0.5167534E+00 ( 14.062eV) - 0.4858045E+00 ( 13.220eV) - 0.4828441E+00 ( 13.139eV) - 0.4683499E+00 ( 12.745eV) - 0.4609032E+00 ( 12.542eV) - 0.4477494E+00 ( 12.184eV) - 0.4385071E+00 ( 11.932eV) - 0.4187120E+00 ( 11.394eV) - 0.4165868E+00 ( 11.336eV) - 0.3997130E+00 ( 10.877eV) - 0.3977453E+00 ( 10.823eV) - 0.3713636E+00 ( 10.105eV) - 0.3471995E+00 ( 9.448eV) - 0.3282530E+00 ( 8.932eV) - 0.3273902E+00 ( 8.909eV) - 0.3232481E+00 ( 8.796eV) - 0.3113917E+00 ( 8.473eV) - 0.3086535E+00 ( 8.399eV) - 0.2898820E+00 ( 7.888eV) - 0.2839935E+00 ( 7.728eV) - 0.2675520E+00 ( 7.281eV) - 0.2491189E+00 ( 6.779eV) - 0.2221020E+00 ( 6.044eV) - 0.2093953E+00 ( 5.698eV) - 0.1959333E+00 ( 5.332eV) - 0.1940422E+00 ( 5.280eV) - 0.1650520E+00 ( 4.491eV) - 0.1402455E+00 ( 3.816eV) - -0.6557259E-01 ( -1.784eV) - -0.8815520E-01 ( -2.399eV) - -0.1299707E+00 ( -3.537eV) - -0.1303747E+00 ( -3.548eV) - -0.1487015E+00 ( -4.046eV) - -0.1633695E+00 ( -4.446eV) - -0.1978661E+00 ( -5.384eV) - -0.2367793E+00 ( -6.443eV) - -0.2374564E+00 ( -6.462eV) - -0.2708896E+00 ( -7.371eV) - -0.3071599E+00 ( -8.358eV) - -0.3890235E+00 ( -10.586eV) - - Total PSPW energy : -0.2086763132E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314168E+01 - main loop : 0.188273E+02 - epilogue : 0.373299E-01 - total : 0.220063E+02 - cputime/step: 0.150619E+00 ( 125 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.154007E+00 0.123206E-02 - dot products : 0.365252E+01 0.292202E-01 - geodesic : 0.328242E+01 0.262594E-01 - ffm_dgemm : 0.774571E+00 0.619657E-02 - fmf_dgemm : 0.257610E+01 0.206088E-01 - m_diagonalize : 0.593336E-01 0.474669E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.447519E+00 0.358015E-02 - local pseudopotentials : 0.556946E-03 0.445557E-05 - non-local pseudopotentials : 0.456122E+01 0.364898E-01 - hartree potentials : 0.164971E-01 0.131977E-03 - ion-ion interaction : 0.180240E+01 0.144192E-01 - structure factors : 0.143486E+00 0.114789E-02 - phase factors : 0.600815E-04 0.480652E-06 - masking and packing : 0.614006E+00 0.491205E-02 - queue fft : 0.587994E+01 0.470395E-01 - queue fft (serial) : 0.320620E+01 0.256496E-01 - queue fft (message passing): 0.222670E+01 0.178136E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:08:51 2011 <<< - Line search: - step= 1.00 grad=-4.9D-02 hess= 2.3D-01 energy= -208.676313 mode=bracket - new step= 0.10 predicted energy= -208.863895 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:08:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99968797699447 48.00000000000000 3.1202300553445639E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.228 0.598 > - a2=< -0.096 11.003 0.106 > - a3=< -1.288 0.372 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.205 beta= 92.499 gamma= 92.400 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405787 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:08:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088292986E+03 -0.72200E-02 0.15692E+01 - - 10 steepest descent iterations performed - 20 -0.2088437094E+03 -0.93271E-04 0.42205E-03 - 30 -0.2088439111E+03 -0.16360E-05 0.67728E-05 - 40 -0.2088439154E+03 -0.42489E-07 0.13311E-06 - 50 -0.2088439155E+03 -0.10731E-08 0.30431E-08 - 60 -0.2088439155E+03 -0.85736E-09 0.63796E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088439155E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2329033532E+02 ( 0.48522E+00/electron) - hartree energy : 0.4547641561E+02 ( 0.94743E+00/electron) - exc-corr energy : -0.5278981812E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2021302433E+03 ( -0.96252E+01/ion) - - kinetic (planewave) : 0.1491896823E+03 ( 0.31081E+01/electron) - V_local (planewave) : -0.1444067481E+03 ( -0.30085E+01/electron) - V_nl (planewave) : -0.4183203970E+01 ( -0.87150E-01/electron) - V_Coul (planewave) : 0.9095283122E+02 ( 0.18949E+01/electron) - V_xc. (planewave) : -0.6826222618E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8438877611E+00 - - orbital energies: - 0.6100615E+00 ( 16.601eV) - 0.6086968E+00 ( 16.564eV) - 0.6072205E+00 ( 16.523eV) - 0.5748682E+00 ( 15.643eV) - 0.5673584E+00 ( 15.439eV) - 0.5575964E+00 ( 15.173eV) - 0.5279656E+00 ( 14.367eV) - 0.5155870E+00 ( 14.030eV) - 0.4941339E+00 ( 13.446eV) - 0.4918432E+00 ( 13.384eV) - 0.4774128E+00 ( 12.991eV) - 0.4693201E+00 ( 12.771eV) - 0.4594469E+00 ( 12.502eV) - 0.4484305E+00 ( 12.203eV) - 0.4484242E+00 ( 12.202eV) - 0.4378879E+00 ( 11.916eV) - 0.4179182E+00 ( 11.372eV) - 0.4161564E+00 ( 11.324eV) - 0.3912928E+00 ( 10.648eV) - 0.3619268E+00 ( 9.849eV) - 0.3520004E+00 ( 9.578eV) - 0.3401459E+00 ( 9.256eV) - 0.3317873E+00 ( 9.028eV) - 0.3216408E+00 ( 8.752eV) - 0.3045462E+00 ( 8.287eV) - 0.3033133E+00 ( 8.254eV) - 0.2906815E+00 ( 7.910eV) - 0.2856798E+00 ( 7.774eV) - 0.2639931E+00 ( 7.184eV) - 0.2360468E+00 ( 6.423eV) - 0.2169219E+00 ( 5.903eV) - 0.2075030E+00 ( 5.646eV) - 0.1805531E+00 ( 4.913eV) - 0.1775430E+00 ( 4.831eV) - 0.1713663E+00 ( 4.663eV) - 0.1268866E+00 ( 3.453eV) - -0.5996728E-01 ( -1.632eV) - -0.7430573E-01 ( -2.022eV) - -0.1244200E+00 ( -3.386eV) - -0.1389909E+00 ( -3.782eV) - -0.1491491E+00 ( -4.059eV) - -0.1759260E+00 ( -4.787eV) - -0.1763326E+00 ( -4.798eV) - -0.2242748E+00 ( -6.103eV) - -0.2467563E+00 ( -6.715eV) - -0.2747535E+00 ( -7.476eV) - -0.3014207E+00 ( -8.202eV) - -0.4026922E+00 ( -10.958eV) - - Total PSPW energy : -0.2088439155E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312683E+01 - main loop : 0.187820E+02 - epilogue : 0.382271E-01 - total : 0.219471E+02 - cputime/step: 0.149063E+00 ( 126 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.153944E+00 0.122178E-02 - dot products : 0.358963E+01 0.284892E-01 - geodesic : 0.331122E+01 0.262795E-01 - ffm_dgemm : 0.790601E+00 0.627461E-02 - fmf_dgemm : 0.260577E+01 0.206807E-01 - m_diagonalize : 0.605443E-01 0.480510E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.451264E+00 0.358146E-02 - local pseudopotentials : 0.622034E-03 0.493678E-05 - non-local pseudopotentials : 0.443083E+01 0.351653E-01 - hartree potentials : 0.163445E-01 0.129719E-03 - ion-ion interaction : 0.179586E+01 0.142529E-01 - structure factors : 0.140978E+00 0.111887E-02 - phase factors : 0.600815E-04 0.476837E-06 - masking and packing : 0.648181E+00 0.514429E-02 - queue fft : 0.599765E+01 0.476004E-01 - queue fft (serial) : 0.324562E+01 0.257588E-01 - queue fft (message passing): 0.229371E+01 0.182041E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.202 beta= 92.495 gamma= 92.362 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405112 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088438482E+03 -0.59814E-04 0.11561E-01 - 20 -0.2088439669E+03 -0.11107E-05 0.39601E-05 - 30 -0.2088439690E+03 -0.20205E-07 0.52129E-07 - 40 -0.2088439690E+03 -0.56410E-09 0.13101E-08 - 50 -0.2088439690E+03 -0.26523E-09 0.19884E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088439690E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2328606426E+02 ( 0.48513E+00/electron) - hartree energy : 0.4557188025E+02 ( 0.94941E+00/electron) - exc-corr energy : -0.5279186581E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020313908E+03 ( -0.96205E+01/ion) - - kinetic (planewave) : 0.1491979301E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1446019167E+03 ( -0.30125E+01/electron) - V_nl (planewave) : -0.4188606116E+01 ( -0.87263E-01/electron) - V_Coul (planewave) : 0.9114376049E+02 ( 0.18988E+01/electron) - V_xc. (planewave) : -0.6826510355E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439250179E+00 - - orbital energies: - 0.6108549E+00 ( 16.622eV) - 0.6099195E+00 ( 16.597eV) - 0.6088695E+00 ( 16.568eV) - 0.5759558E+00 ( 15.673eV) - 0.5678553E+00 ( 15.452eV) - 0.5576390E+00 ( 15.174eV) - 0.5281788E+00 ( 14.373eV) - 0.5153871E+00 ( 14.025eV) - 0.4939045E+00 ( 13.440eV) - 0.4923443E+00 ( 13.397eV) - 0.4781085E+00 ( 13.010eV) - 0.4684318E+00 ( 12.747eV) - 0.4583900E+00 ( 12.474eV) - 0.4505198E+00 ( 12.259eV) - 0.4482494E+00 ( 12.198eV) - 0.4391850E+00 ( 11.951eV) - 0.4189187E+00 ( 11.399eV) - 0.4158585E+00 ( 11.316eV) - 0.3901941E+00 ( 10.618eV) - 0.3623913E+00 ( 9.861eV) - 0.3539786E+00 ( 9.632eV) - 0.3389719E+00 ( 9.224eV) - 0.3329462E+00 ( 9.060eV) - 0.3207521E+00 ( 8.728eV) - 0.3038861E+00 ( 8.269eV) - 0.3031563E+00 ( 8.249eV) - 0.2906391E+00 ( 7.909eV) - 0.2849690E+00 ( 7.754eV) - 0.2633299E+00 ( 7.166eV) - 0.2345412E+00 ( 6.382eV) - 0.2160560E+00 ( 5.879eV) - 0.2074984E+00 ( 5.646eV) - 0.1810454E+00 ( 4.927eV) - 0.1758519E+00 ( 4.785eV) - 0.1689644E+00 ( 4.598eV) - 0.1247708E+00 ( 3.395eV) - -0.5907068E-01 ( -1.607eV) - -0.7300356E-01 ( -1.987eV) - -0.1222777E+00 ( -3.327eV) - -0.1379112E+00 ( -3.753eV) - -0.1479464E+00 ( -4.026eV) - -0.1765019E+00 ( -4.803eV) - -0.1789413E+00 ( -4.869eV) - -0.2227604E+00 ( -6.062eV) - -0.2484979E+00 ( -6.762eV) - -0.2759862E+00 ( -7.510eV) - -0.3015340E+00 ( -8.205eV) - -0.4050498E+00 ( -11.022eV) - - Total PSPW energy : -0.2088439690E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315052E+01 - main loop : 0.149526E+02 - epilogue : 0.407832E-01 - total : 0.181440E+02 - cputime/step: 0.154151E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119123E+00 0.122807E-02 - dot products : 0.282500E+01 0.291237E-01 - geodesic : 0.284813E+01 0.293621E-01 - ffm_dgemm : 0.516656E+00 0.532635E-02 - fmf_dgemm : 0.211864E+01 0.218416E-01 - m_diagonalize : 0.487132E-01 0.502198E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347807E+00 0.358564E-02 - local pseudopotentials : 0.621796E-03 0.641026E-05 - non-local pseudopotentials : 0.359822E+01 0.370950E-01 - hartree potentials : 0.132802E-01 0.136909E-03 - ion-ion interaction : 0.150134E+01 0.154777E-01 - structure factors : 0.115313E+00 0.118880E-02 - phase factors : 0.579357E-04 0.597275E-06 - masking and packing : 0.485763E+00 0.500786E-02 - queue fft : 0.455374E+01 0.469458E-01 - queue fft (serial) : 0.248296E+01 0.255975E-01 - queue fft (message passing): 0.172250E+01 0.177577E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995365684380 48.00000000000001 4.6343156199668556E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.221 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.200 beta= 92.493 gamma= 92.336 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404683 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088577508E+03 -0.28263E-04 0.51647E-02 - 20 -0.2088578069E+03 -0.52172E-06 0.18742E-05 - 30 -0.2088578079E+03 -0.94437E-08 0.26155E-07 - 40 -0.2088578080E+03 -0.76524E-09 0.55246E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:09:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088578080E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327966348E+02 ( 0.48499E+00/electron) - hartree energy : 0.4565417207E+02 ( 0.95113E+00/electron) - exc-corr energy : -0.5279630869E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019580797E+03 ( -0.96171E+01/ion) - - kinetic (planewave) : 0.1492397192E+03 ( 0.31092E+01/electron) - V_local (planewave) : -0.1447900540E+03 ( -0.30165E+01/electron) - V_nl (planewave) : -0.4207256837E+01 ( -0.87651E-01/electron) - V_Coul (planewave) : 0.9130834415E+02 ( 0.19023E+01/electron) - V_xc. (planewave) : -0.6827108902E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440116103E+00 - - orbital energies: - 0.6121820E+00 ( 16.658eV) - 0.6100782E+00 ( 16.601eV) - 0.6098999E+00 ( 16.596eV) - 0.5765444E+00 ( 15.689eV) - 0.5683732E+00 ( 15.466eV) - 0.5568821E+00 ( 15.154eV) - 0.5283065E+00 ( 14.376eV) - 0.5149177E+00 ( 14.012eV) - 0.4942087E+00 ( 13.448eV) - 0.4928379E+00 ( 13.411eV) - 0.4788000E+00 ( 13.029eV) - 0.4677236E+00 ( 12.728eV) - 0.4575238E+00 ( 12.450eV) - 0.4519239E+00 ( 12.298eV) - 0.4481731E+00 ( 12.196eV) - 0.4395205E+00 ( 11.960eV) - 0.4194749E+00 ( 11.415eV) - 0.4158239E+00 ( 11.315eV) - 0.3895446E+00 ( 10.600eV) - 0.3625795E+00 ( 9.866eV) - 0.3553413E+00 ( 9.669eV) - 0.3379070E+00 ( 9.195eV) - 0.3334012E+00 ( 9.072eV) - 0.3199170E+00 ( 8.705eV) - 0.3031678E+00 ( 8.250eV) - 0.3030653E+00 ( 8.247eV) - 0.2906117E+00 ( 7.908eV) - 0.2843892E+00 ( 7.739eV) - 0.2629431E+00 ( 7.155eV) - 0.2335870E+00 ( 6.356eV) - 0.2153769E+00 ( 5.861eV) - 0.2074043E+00 ( 5.644eV) - 0.1813590E+00 ( 4.935eV) - 0.1743841E+00 ( 4.745eV) - 0.1673613E+00 ( 4.554eV) - 0.1232276E+00 ( 3.353eV) - -0.5835424E-01 ( -1.588eV) - -0.7210122E-01 ( -1.962eV) - -0.1208422E+00 ( -3.288eV) - -0.1369818E+00 ( -3.727eV) - -0.1467735E+00 ( -3.994eV) - -0.1769450E+00 ( -4.815eV) - -0.1805771E+00 ( -4.914eV) - -0.2216714E+00 ( -6.032eV) - -0.2497055E+00 ( -6.795eV) - -0.2768026E+00 ( -7.532eV) - -0.3015343E+00 ( -8.205eV) - -0.4066418E+00 ( -11.065eV) - - Total PSPW energy : -0.2088578080E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317325E+01 - main loop : 0.126971E+02 - epilogue : 0.364978E-01 - total : 0.159068E+02 - cputime/step: 0.149377E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105389E+00 0.123987E-02 - dot products : 0.237310E+01 0.279188E-01 - geodesic : 0.230688E+01 0.271398E-01 - ffm_dgemm : 0.465565E+00 0.547724E-02 - fmf_dgemm : 0.184290E+01 0.216812E-01 - m_diagonalize : 0.434966E-01 0.511725E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304050E+00 0.357706E-02 - local pseudopotentials : 0.952959E-03 0.112113E-04 - non-local pseudopotentials : 0.304035E+01 0.357688E-01 - hartree potentials : 0.121446E-01 0.142877E-03 - ion-ion interaction : 0.119933E+01 0.141097E-01 - structure factors : 0.952253E-01 0.112030E-02 - phase factors : 0.560284E-04 0.659157E-06 - masking and packing : 0.423701E+00 0.498471E-02 - queue fft : 0.397743E+01 0.467933E-01 - queue fft (serial) : 0.216977E+01 0.255267E-01 - queue fft (message passing): 0.150256E+01 0.176771E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:09:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:09:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990811983900 48.00000000000000 9.1880161001256511E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.495 gamma= 92.362 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405135 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:09:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088440157E+03 -0.24209E-04 0.46687E-02 - 20 -0.2088440631E+03 -0.42029E-06 0.15505E-05 - 30 -0.2088440639E+03 -0.72333E-08 0.19797E-07 - 40 -0.2088440639E+03 -0.83544E-09 0.36013E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088440639E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2328659663E+02 ( 0.48514E+00/electron) - hartree energy : 0.4558135453E+02 ( 0.94961E+00/electron) - exc-corr energy : -0.5279218830E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020226686E+03 ( -0.96201E+01/ion) - - kinetic (planewave) : 0.1491996999E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1446207581E+03 ( -0.30129E+01/electron) - V_nl (planewave) : -0.4189503295E+01 ( -0.87281E-01/electron) - V_Coul (planewave) : 0.9116270905E+02 ( 0.18992E+01/electron) - V_xc. (planewave) : -0.6826555087E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439233011E+00 - - orbital energies: - 0.6107595E+00 ( 16.620eV) - 0.6099521E+00 ( 16.598eV) - 0.6088972E+00 ( 16.569eV) - 0.5759288E+00 ( 15.672eV) - 0.5678558E+00 ( 15.452eV) - 0.5577110E+00 ( 15.176eV) - 0.5281970E+00 ( 14.373eV) - 0.5155890E+00 ( 14.030eV) - 0.4938920E+00 ( 13.440eV) - 0.4923337E+00 ( 13.397eV) - 0.4780816E+00 ( 13.009eV) - 0.4683837E+00 ( 12.745eV) - 0.4584020E+00 ( 12.474eV) - 0.4504757E+00 ( 12.258eV) - 0.4482292E+00 ( 12.197eV) - 0.4391724E+00 ( 11.951eV) - 0.4189909E+00 ( 11.401eV) - 0.4158627E+00 ( 11.316eV) - 0.3902014E+00 ( 10.618eV) - 0.3623689E+00 ( 9.861eV) - 0.3539749E+00 ( 9.632eV) - 0.3389118E+00 ( 9.222eV) - 0.3329889E+00 ( 9.061eV) - 0.3207500E+00 ( 8.728eV) - 0.3039343E+00 ( 8.271eV) - 0.3031184E+00 ( 8.248eV) - 0.2906977E+00 ( 7.910eV) - 0.2849404E+00 ( 7.754eV) - 0.2633107E+00 ( 7.165eV) - 0.2344900E+00 ( 6.381eV) - 0.2160415E+00 ( 5.879eV) - 0.2075063E+00 ( 5.647eV) - 0.1810615E+00 ( 4.927eV) - 0.1758515E+00 ( 4.785eV) - 0.1689804E+00 ( 4.598eV) - 0.1248313E+00 ( 3.397eV) - -0.5916870E-01 ( -1.610eV) - -0.7289469E-01 ( -1.984eV) - -0.1222252E+00 ( -3.326eV) - -0.1379306E+00 ( -3.753eV) - -0.1479101E+00 ( -4.025eV) - -0.1765069E+00 ( -4.803eV) - -0.1789204E+00 ( -4.869eV) - -0.2228019E+00 ( -6.063eV) - -0.2485289E+00 ( -6.763eV) - -0.2759866E+00 ( -7.510eV) - -0.3014648E+00 ( -8.203eV) - -0.4050371E+00 ( -11.022eV) - - Total PSPW energy : -0.2088440639E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315708E+01 - main loop : 0.124285E+02 - epilogue : 0.410390E-01 - total : 0.156266E+02 - cputime/step: 0.151567E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100555E+00 0.122628E-02 - dot products : 0.230536E+01 0.281142E-01 - geodesic : 0.224786E+01 0.274130E-01 - ffm_dgemm : 0.455403E+00 0.555369E-02 - fmf_dgemm : 0.184209E+01 0.224645E-01 - m_diagonalize : 0.430832E-01 0.525405E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293367E+00 0.357765E-02 - local pseudopotentials : 0.636101E-03 0.775733E-05 - non-local pseudopotentials : 0.305129E+01 0.372109E-01 - hartree potentials : 0.113518E-01 0.138437E-03 - ion-ion interaction : 0.119407E+01 0.145618E-01 - structure factors : 0.948458E-01 0.115666E-02 - phase factors : 0.560284E-04 0.683273E-06 - masking and packing : 0.404938E+00 0.493827E-02 - queue fft : 0.382635E+01 0.466628E-01 - queue fft (serial) : 0.209356E+01 0.255312E-01 - queue fft (message passing): 0.143831E+01 0.175404E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.200 beta= 92.496 gamma= 92.362 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405181 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088442032E+03 -0.13668E-05 0.29743E-03 - 20 -0.2088442060E+03 -0.29814E-07 0.10634E-06 - 30 -0.2088442061E+03 -0.46732E-09 0.13552E-08 - 40 -0.2088442061E+03 -0.42328E-09 0.22900E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088442061E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2328764498E+02 ( 0.48516E+00/electron) - hartree energy : 0.4560038135E+02 ( 0.95001E+00/electron) - exc-corr energy : -0.5279282111E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020050764E+03 ( -0.96193E+01/ion) - - kinetic (planewave) : 0.1492031607E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1446586342E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4191216376E+01 ( -0.87317E-01/electron) - V_Coul (planewave) : 0.9120076270E+02 ( 0.19000E+01/electron) - V_xc. (planewave) : -0.6826642785E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439198951E+00 - - orbital energies: - 0.6105729E+00 ( 16.615eV) - 0.6100133E+00 ( 16.599eV) - 0.6089552E+00 ( 16.571eV) - 0.5758759E+00 ( 15.671eV) - 0.5678570E+00 ( 15.452eV) - 0.5578534E+00 ( 15.180eV) - 0.5282322E+00 ( 14.374eV) - 0.5159942E+00 ( 14.041eV) - 0.4938701E+00 ( 13.439eV) - 0.4923134E+00 ( 13.397eV) - 0.4780277E+00 ( 13.008eV) - 0.4682874E+00 ( 12.743eV) - 0.4584264E+00 ( 12.475eV) - 0.4503873E+00 ( 12.256eV) - 0.4481918E+00 ( 12.196eV) - 0.4391455E+00 ( 11.950eV) - 0.4191346E+00 ( 11.405eV) - 0.4158703E+00 ( 11.316eV) - 0.3902158E+00 ( 10.618eV) - 0.3623241E+00 ( 9.859eV) - 0.3539675E+00 ( 9.632eV) - 0.3387922E+00 ( 9.219eV) - 0.3330742E+00 ( 9.063eV) - 0.3207458E+00 ( 8.728eV) - 0.3040300E+00 ( 8.273eV) - 0.3030423E+00 ( 8.246eV) - 0.2908135E+00 ( 7.914eV) - 0.2848828E+00 ( 7.752eV) - 0.2632723E+00 ( 7.164eV) - 0.2343873E+00 ( 6.378eV) - 0.2160114E+00 ( 5.878eV) - 0.2075222E+00 ( 5.647eV) - 0.1810934E+00 ( 4.928eV) - 0.1758499E+00 ( 4.785eV) - 0.1690116E+00 ( 4.599eV) - 0.1249520E+00 ( 3.400eV) - -0.5936461E-01 ( -1.615eV) - -0.7267729E-01 ( -1.978eV) - -0.1221217E+00 ( -3.323eV) - -0.1379703E+00 ( -3.754eV) - -0.1478381E+00 ( -4.023eV) - -0.1765172E+00 ( -4.803eV) - -0.1788792E+00 ( -4.868eV) - -0.2228855E+00 ( -6.065eV) - -0.2485906E+00 ( -6.765eV) - -0.2759897E+00 ( -7.510eV) - -0.3013278E+00 ( -8.200eV) - -0.4050126E+00 ( -11.021eV) - - Total PSPW energy : -0.2088442061E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.320243E+01 - main loop : 0.114517E+02 - epilogue : 0.405998E-01 - total : 0.146947E+02 - cputime/step: 0.154753E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.914013E-01 0.123515E-02 - dot products : 0.214241E+01 0.289515E-01 - geodesic : 0.209666E+01 0.283333E-01 - ffm_dgemm : 0.390106E+00 0.527171E-02 - fmf_dgemm : 0.159647E+01 0.215739E-01 - m_diagonalize : 0.357945E-01 0.483709E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265339E+00 0.358566E-02 - local pseudopotentials : 0.651121E-03 0.879893E-05 - non-local pseudopotentials : 0.277914E+01 0.375560E-01 - hartree potentials : 0.100858E-01 0.136295E-03 - ion-ion interaction : 0.121197E+01 0.163780E-01 - structure factors : 0.905468E-01 0.122361E-02 - phase factors : 0.569820E-04 0.770028E-06 - masking and packing : 0.370778E+00 0.501051E-02 - queue fft : 0.346745E+01 0.468574E-01 - queue fft (serial) : 0.189362E+01 0.255895E-01 - queue fft (message passing): 0.130746E+01 0.176684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:17 2011 <<< -warning: line search wanted E= -208.863895 found E= -208.843916 Giving up search, set alpha= 0.01 - - -------- - Step 111 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17965018 5.08779296 3.37166480 - 2 Si 14.0000 4.08443913 6.06421185 7.02168478 - 3 Si 14.0000 1.13825179 9.88881499 4.32717130 - 4 Si 14.0000 4.12583751 1.26318982 6.06617828 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79854161 8.00845480 8.89816276 - 7 Mg 12.0000 4.46554770 3.14355001 1.49518682 - 8 O 8.0000 0.60970730 8.31150732 1.84633272 - 9 O 8.0000 4.65438200 2.84049749 8.54701686 - 10 O 8.0000 3.51965918 6.92979210 4.06249518 - 11 O 8.0000 1.74443013 4.22221271 6.33085440 - 12 O 8.0000 1.57273547 4.50076996 0.52755138 - 13 O 8.0000 3.69135383 6.65123485 9.86579820 - 14 O 8.0000 1.85211373 1.44882544 2.59468954 - 15 O 8.0000 3.41197557 9.70317937 7.79866004 - 16 O 8.0000 4.77016557 10.55197270 3.72061684 - 17 O 8.0000 0.49392373 0.60003211 6.67273274 - 18 O 8.0000 0.03965928 7.52121187 5.80045335 - 19 O 8.0000 5.22443002 3.63079294 4.59289623 - 20 H 1.0000 4.91196587 7.40638085 2.69719283 - 21 H 1.0000 0.35212343 3.74562396 7.69615675 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.495 gamma= 92.356 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.201 beta= 92.495 gamma= 92.356 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405003 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088572825E+03 -0.23877E-05 0.59167E-03 - 20 -0.2088572870E+03 -0.46657E-07 0.16631E-06 - 30 -0.2088572871E+03 -0.92790E-09 0.31486E-08 - 40 -0.2088572871E+03 -0.57089E-09 0.39222E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088572871E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328241963E+02 ( 0.48505E+00/electron) - hartree energy : 0.4560039285E+02 ( 0.95001E+00/electron) - exc-corr energy : -0.5279507969E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020136171E+03 ( -0.96197E+01/ion) - - kinetic (planewave) : 0.1492324236E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446761851E+03 ( -0.30141E+01/electron) - V_nl (planewave) : -0.4205221571E+01 ( -0.87609E-01/electron) - V_Coul (planewave) : 0.9120078571E+02 ( 0.19000E+01/electron) - V_xc. (planewave) : -0.6826938298E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439855155E+00 - - orbital energies: - 0.6109534E+00 ( 16.625eV) - 0.6099098E+00 ( 16.597eV) - 0.6089861E+00 ( 16.571eV) - 0.5759228E+00 ( 15.672eV) - 0.5678500E+00 ( 15.452eV) - 0.5569757E+00 ( 15.156eV) - 0.5281892E+00 ( 14.373eV) - 0.5149692E+00 ( 14.013eV) - 0.4941517E+00 ( 13.447eV) - 0.4926219E+00 ( 13.405eV) - 0.4782968E+00 ( 13.015eV) - 0.4682680E+00 ( 12.742eV) - 0.4580927E+00 ( 12.465eV) - 0.4508072E+00 ( 12.267eV) - 0.4483265E+00 ( 12.200eV) - 0.4391911E+00 ( 11.951eV) - 0.4189698E+00 ( 11.401eV) - 0.4159221E+00 ( 11.318eV) - 0.3900888E+00 ( 10.615eV) - 0.3624365E+00 ( 9.862eV) - 0.3544089E+00 ( 9.644eV) - 0.3385935E+00 ( 9.214eV) - 0.3329802E+00 ( 9.061eV) - 0.3203851E+00 ( 8.718eV) - 0.3035364E+00 ( 8.260eV) - 0.3031689E+00 ( 8.250eV) - 0.2907290E+00 ( 7.911eV) - 0.2847646E+00 ( 7.749eV) - 0.2632311E+00 ( 7.163eV) - 0.2343673E+00 ( 6.378eV) - 0.2157747E+00 ( 5.872eV) - 0.2074100E+00 ( 5.644eV) - 0.1811236E+00 ( 4.929eV) - 0.1753495E+00 ( 4.772eV) - 0.1686173E+00 ( 4.588eV) - 0.1243386E+00 ( 3.383eV) - -0.5880480E-01 ( -1.600eV) - -0.7272661E-01 ( -1.979eV) - -0.1218304E+00 ( -3.315eV) - -0.1375860E+00 ( -3.744eV) - -0.1475824E+00 ( -4.016eV) - -0.1765261E+00 ( -4.804eV) - -0.1793001E+00 ( -4.879eV) - -0.2223913E+00 ( -6.052eV) - -0.2487490E+00 ( -6.769eV) - -0.2761404E+00 ( -7.514eV) - -0.3014656E+00 ( -8.203eV) - -0.4053953E+00 ( -11.031eV) - - Total PSPW energy : -0.2088572871E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00791 0.00209 -0.00965 ) - 2 Si ( -0.00791 -0.00209 0.00965 ) - 3 Si ( 0.00283 -0.00104 -0.00469 ) - 4 Si ( -0.00283 0.00104 0.00469 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00320 0.00288 -0.00397 ) - 7 Mg ( 0.00320 -0.00288 0.00397 ) - 8 O ( 0.01198 0.00443 -0.00072 ) - 9 O ( -0.01198 -0.00443 0.00072 ) - 10 O ( -0.00034 0.00475 0.01250 ) - 11 O ( 0.00034 -0.00475 -0.01250 ) - 12 O ( -0.00979 -0.00523 0.02387 ) - 13 O ( 0.00979 0.00523 -0.02387 ) - 14 O ( -0.00511 0.00073 0.00472 ) - 15 O ( 0.00511 -0.00073 -0.00472 ) - 16 O ( -0.01482 0.01081 0.04455 ) - 17 O ( 0.01482 -0.01081 -0.04455 ) - 18 O ( -0.00963 0.00495 0.01614 ) - 19 O ( 0.00963 -0.00495 -0.01614 ) - 20 H ( -0.00158 0.00097 -0.00546 ) - 21 H ( 0.00158 -0.00097 0.00546 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.899042E-01 - |F|/nion = 0.428115E-02 - max|Fatom|= 0.481745E-01 ( 2.477eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00063 0.02970 -0.00332 ) - ( 0.04827 -0.02099 -0.00222 ) - ( 0.00010 -0.00032 0.02336 ) - =================================================== - |S| = 0.64921E-01 - pressure = 0.582E-03 au - = 0.171E+00 Mbar - = 0.171E+02 GPa - = 0.169E+06 atm - - - dE/da = -0.00223 - dE/db = -0.02124 - dE/dc = 0.02349 - dE/dalpha = 0.03058 - dE/dbeta = 0.00231 - dE/dgamma = -0.32209 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316009E+01 - main loop : 0.156503E+02 - epilogue : 0.408409E-01 - total : 0.188512E+02 - cputime/step: 0.220426E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.116917E+00 0.164672E-02 - dot products : 0.221194E+01 0.311540E-01 - geodesic : 0.191858E+01 0.270223E-01 - ffm_dgemm : 0.384849E+00 0.542040E-02 - fmf_dgemm : 0.153093E+01 0.215624E-01 - m_diagonalize : 0.364344E-01 0.513161E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.254250E+00 0.358098E-02 - local pseudopotentials : 0.510192E-02 0.718580E-04 - non-local pseudopotentials : 0.296890E+01 0.418156E-01 - hartree potentials : 0.100427E-01 0.141446E-03 - ion-ion interaction : 0.216017E+01 0.304250E-01 - structure factors : 0.107371E+00 0.151227E-02 - phase factors : 0.531673E-04 0.748836E-06 - masking and packing : 0.374645E+00 0.527669E-02 - queue fft : 0.331940E+01 0.467521E-01 - queue fft (serial) : 0.180995E+01 0.254923E-01 - queue fft (message passing): 0.125402E+01 0.176622E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:36 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 111 -208.85728707 4.1D-03 0.45469 0.10296 0.00018 0.00068 8396.4 - ok ok - - Forcing step in negative mode 1 eval=-2.7D+02 grad=-4.8D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-3.4D+00 grad= 2.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.5D+00 grad=-2.2D-03 step= 9.0D-03 - Taking step in negative mode 4 eval=-1.5D+00 grad= 4.7D-02 step=-3.2D-02 - Taking step in negative mode 5 eval=-4.0D-02 grad=-3.0D-03 step= 7.5D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990666085371 47.99999999999999 9.3339146289395103E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.228 0.600 > - a2=< -0.096 11.005 0.106 > - a3=< -1.287 0.385 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.020 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.006 c= 9.780 - alpha= 87.127 beta= 92.487 gamma= 92.409 - omega= 716.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404387 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088377708E+03 -0.30194E-04 0.73223E-02 - 20 -0.2088378249E+03 -0.44528E-06 0.14330E-05 - 30 -0.2088378257E+03 -0.53803E-08 0.14610E-07 - 40 -0.2088378257E+03 -0.92187E-09 0.11080E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:10:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088378257E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2327117448E+02 ( 0.48482E+00/electron) - hartree energy : 0.4553490114E+02 ( 0.94864E+00/electron) - exc-corr energy : -0.5279202343E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020475588E+03 ( -0.96213E+01/ion) - - kinetic (planewave) : 0.1491970944E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1445467356E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4183503297E+01 ( -0.87156E-01/electron) - V_Coul (planewave) : 0.9106980228E+02 ( 0.18973E+01/electron) - V_xc. (planewave) : -0.6826548323E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8440239431E+00 - - orbital energies: - 0.6107009E+00 ( 16.618eV) - 0.6092938E+00 ( 16.580eV) - 0.6079960E+00 ( 16.545eV) - 0.5746610E+00 ( 15.637eV) - 0.5682871E+00 ( 15.464eV) - 0.5585547E+00 ( 15.199eV) - 0.5285483E+00 ( 14.383eV) - 0.5150873E+00 ( 14.016eV) - 0.4941437E+00 ( 13.446eV) - 0.4920875E+00 ( 13.390eV) - 0.4776424E+00 ( 12.997eV) - 0.4688103E+00 ( 12.757eV) - 0.4582056E+00 ( 12.469eV) - 0.4494499E+00 ( 12.230eV) - 0.4482953E+00 ( 12.199eV) - 0.4394601E+00 ( 11.958eV) - 0.4178758E+00 ( 11.371eV) - 0.4161140E+00 ( 11.323eV) - 0.3906767E+00 ( 10.631eV) - 0.3622787E+00 ( 9.858eV) - 0.3531306E+00 ( 9.609eV) - 0.3392949E+00 ( 9.233eV) - 0.3325078E+00 ( 9.048eV) - 0.3199321E+00 ( 8.706eV) - 0.3041102E+00 ( 8.275eV) - 0.3032970E+00 ( 8.253eV) - 0.2901592E+00 ( 7.896eV) - 0.2847466E+00 ( 7.748eV) - 0.2633831E+00 ( 7.167eV) - 0.2345233E+00 ( 6.382eV) - 0.2164916E+00 ( 5.891eV) - 0.2076210E+00 ( 5.650eV) - 0.1808002E+00 ( 4.920eV) - 0.1754944E+00 ( 4.775eV) - 0.1692132E+00 ( 4.605eV) - 0.1250974E+00 ( 3.404eV) - -0.5960803E-01 ( -1.622eV) - -0.7249511E-01 ( -1.973eV) - -0.1232739E+00 ( -3.354eV) - -0.1387656E+00 ( -3.776eV) - -0.1488486E+00 ( -4.050eV) - -0.1766225E+00 ( -4.806eV) - -0.1785593E+00 ( -4.859eV) - -0.2233371E+00 ( -6.077eV) - -0.2484876E+00 ( -6.762eV) - -0.2755407E+00 ( -7.498eV) - -0.3020607E+00 ( -8.220eV) - -0.4047852E+00 ( -11.015eV) - - Total PSPW energy : -0.2088378257E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312114E+01 - main loop : 0.118353E+02 - epilogue : 0.369480E-01 - total : 0.149934E+02 - cputime/step: 0.151734E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.954223E-01 0.122336E-02 - dot products : 0.216692E+01 0.277811E-01 - geodesic : 0.211486E+01 0.271136E-01 - ffm_dgemm : 0.428868E+00 0.549830E-02 - fmf_dgemm : 0.171926E+01 0.220418E-01 - m_diagonalize : 0.398688E-01 0.511139E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279363E+00 0.358158E-02 - local pseudopotentials : 0.652075E-03 0.835993E-05 - non-local pseudopotentials : 0.282800E+01 0.362563E-01 - hartree potentials : 0.109198E-01 0.139998E-03 - ion-ion interaction : 0.120113E+01 0.153991E-01 - structure factors : 0.934610E-01 0.119822E-02 - phase factors : 0.531673E-04 0.681633E-06 - masking and packing : 0.401679E+00 0.514973E-02 - queue fft : 0.369246E+01 0.473393E-01 - queue fft (serial) : 0.200090E+01 0.256526E-01 - queue fft (message passing): 0.140956E+01 0.180713E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:10:51 2011 <<< - Line search: - step= 0.50 grad=-3.3D-03 hess= 8.4D-02 energy= -208.837826 mode=bracket - new step= 0.02 predicted energy= -208.857319 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:10:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.495 gamma= 92.358 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404977 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:10:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088572932E+03 -0.31446E-04 0.67713E-02 - 20 -0.2088573488E+03 -0.45271E-06 0.15090E-05 - 30 -0.2088573496E+03 -0.52728E-08 0.15560E-07 - 40 -0.2088573496E+03 -0.69113E-09 0.13294E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088573496E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328181806E+02 ( 0.48504E+00/electron) - hartree energy : 0.4559838338E+02 ( 0.94997E+00/electron) - exc-corr energy : -0.5279512399E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020151077E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492329436E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446730605E+03 ( -0.30140E+01/electron) - V_nl (planewave) : -0.4205384441E+01 ( -0.87612E-01/electron) - V_Coul (planewave) : 0.9119676675E+02 ( 0.18999E+01/electron) - V_xc. (planewave) : -0.6826944737E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439900903E+00 - - orbital energies: - 0.6108381E+00 ( 16.622eV) - 0.6099288E+00 ( 16.597eV) - 0.6089895E+00 ( 16.572eV) - 0.5758665E+00 ( 15.670eV) - 0.5678644E+00 ( 15.452eV) - 0.5570058E+00 ( 15.157eV) - 0.5281998E+00 ( 14.373eV) - 0.5149558E+00 ( 14.013eV) - 0.4941543E+00 ( 13.447eV) - 0.4926086E+00 ( 13.405eV) - 0.4782695E+00 ( 13.014eV) - 0.4682858E+00 ( 12.743eV) - 0.4580937E+00 ( 12.465eV) - 0.4507536E+00 ( 12.266eV) - 0.4483255E+00 ( 12.200eV) - 0.4391847E+00 ( 11.951eV) - 0.4189221E+00 ( 11.400eV) - 0.4159340E+00 ( 11.318eV) - 0.3901176E+00 ( 10.616eV) - 0.3624276E+00 ( 9.862eV) - 0.3543643E+00 ( 9.643eV) - 0.3386102E+00 ( 9.214eV) - 0.3329538E+00 ( 9.060eV) - 0.3203628E+00 ( 8.718eV) - 0.3035456E+00 ( 8.260eV) - 0.3031702E+00 ( 8.250eV) - 0.2907125E+00 ( 7.911eV) - 0.2847652E+00 ( 7.749eV) - 0.2632397E+00 ( 7.163eV) - 0.2343794E+00 ( 6.378eV) - 0.2157964E+00 ( 5.872eV) - 0.2074104E+00 ( 5.644eV) - 0.1811090E+00 ( 4.928eV) - 0.1753395E+00 ( 4.771eV) - 0.1686437E+00 ( 4.589eV) - 0.1243594E+00 ( 3.384eV) - -0.5883632E-01 ( -1.601eV) - -0.7271560E-01 ( -1.979eV) - -0.1218792E+00 ( -3.317eV) - -0.1376222E+00 ( -3.745eV) - -0.1476250E+00 ( -4.017eV) - -0.1765228E+00 ( -4.803eV) - -0.1792659E+00 ( -4.878eV) - -0.2224210E+00 ( -6.052eV) - -0.2487330E+00 ( -6.768eV) - -0.2761117E+00 ( -7.513eV) - -0.3014811E+00 ( -8.204eV) - -0.4053651E+00 ( -11.031eV) - - Total PSPW energy : -0.2088573496E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312186E+01 - main loop : 0.124332E+02 - epilogue : 0.409620E-01 - total : 0.155961E+02 - cputime/step: 0.149798E+00 ( 83 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.105167E+00 0.126707E-02 - dot products : 0.228882E+01 0.275761E-01 - geodesic : 0.230099E+01 0.277228E-01 - ffm_dgemm : 0.453427E+00 0.546297E-02 - fmf_dgemm : 0.177940E+01 0.214386E-01 - m_diagonalize : 0.418251E-01 0.503916E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.298039E+00 0.359083E-02 - local pseudopotentials : 0.602961E-03 0.726459E-05 - non-local pseudopotentials : 0.287686E+01 0.346609E-01 - hartree potentials : 0.111370E-01 0.134181E-03 - ion-ion interaction : 0.120787E+01 0.145526E-01 - structure factors : 0.921686E-01 0.111046E-02 - phase factors : 0.591278E-04 0.712383E-06 - masking and packing : 0.442837E+00 0.533538E-02 - queue fft : 0.395905E+01 0.476994E-01 - queue fft (serial) : 0.213655E+01 0.257415E-01 - queue fft (message passing): 0.152867E+01 0.184177E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:07 2011 <<< - - -------- - Step 112 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17986138 5.08802794 3.37139285 - 2 Si 14.0000 4.08417842 6.06435757 7.02195434 - 3 Si 14.0000 1.13828254 9.88905846 4.32696643 - 4 Si 14.0000 4.12575725 1.26332704 6.06638076 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79829916 8.00881355 8.89803473 - 7 Mg 12.0000 4.46574064 3.14357195 1.49531247 - 8 O 8.0000 0.60970678 8.31150099 1.84654358 - 9 O 8.0000 4.65433302 2.84088451 8.54680362 - 10 O 8.0000 3.51971730 6.92992024 4.06256857 - 11 O 8.0000 1.74432249 4.22246527 6.33077863 - 12 O 8.0000 1.57255908 4.50030421 0.52783816 - 13 O 8.0000 3.69148072 6.65208130 9.86550904 - 14 O 8.0000 1.85213563 1.44902110 2.59439270 - 15 O 8.0000 3.41190417 9.70336440 7.79895450 - 16 O 8.0000 4.77030385 10.55285416 3.72070021 - 17 O 8.0000 0.49373595 0.59953135 6.67264698 - 18 O 8.0000 0.03968303 7.52221569 5.80014132 - 19 O 8.0000 5.22435677 3.63016981 4.59320588 - 20 H 1.0000 4.91186433 7.40653656 2.69698688 - 21 H 1.0000 0.35217547 3.74584894 7.69636031 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.495 gamma= 92.358 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:07 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.373 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.199 beta= 92.495 gamma= 92.358 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404977 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088573496E+03 -0.27497E-09 0.27807E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088573496E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328181817E+02 ( 0.48504E+00/electron) - hartree energy : 0.4559838350E+02 ( 0.94997E+00/electron) - exc-corr energy : -0.5279512403E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020151077E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492329441E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446730607E+03 ( -0.30140E+01/electron) - V_nl (planewave) : -0.4205384861E+01 ( -0.87612E-01/electron) - V_Coul (planewave) : 0.9119676699E+02 ( 0.18999E+01/electron) - V_xc. (planewave) : -0.6826944743E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439900901E+00 - - orbital energies: - 0.6108381E+00 ( 16.622eV) - 0.6099288E+00 ( 16.597eV) - 0.6089895E+00 ( 16.572eV) - 0.5758665E+00 ( 15.670eV) - 0.5678643E+00 ( 15.452eV) - 0.5570058E+00 ( 15.157eV) - 0.5281998E+00 ( 14.373eV) - 0.5149558E+00 ( 14.013eV) - 0.4941543E+00 ( 13.447eV) - 0.4926086E+00 ( 13.405eV) - 0.4782695E+00 ( 13.014eV) - 0.4682858E+00 ( 12.743eV) - 0.4580937E+00 ( 12.465eV) - 0.4507536E+00 ( 12.266eV) - 0.4483255E+00 ( 12.200eV) - 0.4391847E+00 ( 11.951eV) - 0.4189221E+00 ( 11.400eV) - 0.4159340E+00 ( 11.318eV) - 0.3901176E+00 ( 10.616eV) - 0.3624276E+00 ( 9.862eV) - 0.3543643E+00 ( 9.643eV) - 0.3386102E+00 ( 9.214eV) - 0.3329538E+00 ( 9.060eV) - 0.3203628E+00 ( 8.718eV) - 0.3035456E+00 ( 8.260eV) - 0.3031702E+00 ( 8.250eV) - 0.2907125E+00 ( 7.911eV) - 0.2847652E+00 ( 7.749eV) - 0.2632397E+00 ( 7.163eV) - 0.2343794E+00 ( 6.378eV) - 0.2157965E+00 ( 5.872eV) - 0.2074105E+00 ( 5.644eV) - 0.1811090E+00 ( 4.928eV) - 0.1753395E+00 ( 4.771eV) - 0.1686437E+00 ( 4.589eV) - 0.1243594E+00 ( 3.384eV) - -0.5883631E-01 ( -1.601eV) - -0.7271558E-01 ( -1.979eV) - -0.1218792E+00 ( -3.317eV) - -0.1376222E+00 ( -3.745eV) - -0.1476250E+00 ( -4.017eV) - -0.1765228E+00 ( -4.803eV) - -0.1792659E+00 ( -4.878eV) - -0.2224209E+00 ( -6.052eV) - -0.2487330E+00 ( -6.768eV) - -0.2761117E+00 ( -7.513eV) - -0.3014811E+00 ( -8.204eV) - -0.4053651E+00 ( -11.031eV) - - Total PSPW energy : -0.2088573496E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00758 0.00205 -0.00931 ) - 2 Si ( -0.00758 -0.00205 0.00931 ) - 3 Si ( 0.00290 -0.00084 -0.00474 ) - 4 Si ( -0.00290 0.00084 0.00474 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00324 0.00286 -0.00393 ) - 7 Mg ( 0.00324 -0.00286 0.00393 ) - 8 O ( 0.01204 0.00442 -0.00091 ) - 9 O ( -0.01204 -0.00442 0.00091 ) - 10 O ( -0.00023 0.00471 0.01243 ) - 11 O ( 0.00023 -0.00471 -0.01243 ) - 12 O ( -0.00954 -0.00474 0.02342 ) - 13 O ( 0.00954 0.00474 -0.02342 ) - 14 O ( -0.00513 0.00058 0.00486 ) - 15 O ( 0.00513 -0.00058 -0.00486 ) - 16 O ( -0.01501 0.01014 0.04447 ) - 17 O ( 0.01501 -0.01014 -0.04447 ) - 18 O ( -0.01006 0.00393 0.01630 ) - 19 O ( 0.01006 -0.00393 -0.01630 ) - 20 H ( -0.00157 0.00098 -0.00541 ) - 21 H ( 0.00157 -0.00098 0.00541 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.893208E-01 - |F|/nion = 0.425337E-02 - max|Fatom|= 0.480177E-01 ( 2.469eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00041 0.02963 -0.00338 ) - ( 0.04815 -0.02101 -0.00217 ) - ( -0.00001 -0.00028 0.02315 ) - =================================================== - |S| = 0.64729E-01 - pressure = 0.575E-03 au - = 0.169E+00 Mbar - = 0.169E+02 GPa - = 0.167E+06 atm - - - dE/da = -0.00202 - dE/db = -0.02126 - dE/dc = 0.02329 - dE/dalpha = 0.03001 - dE/dbeta = 0.00316 - dE/dgamma = -0.32137 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.228705E+00 - main loop : 0.562467E+01 - epilogue : 0.368831E-01 - total : 0.589025E+01 - cputime/step: 0.140617E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.336835E-01 0.842088E-02 - dot products : 0.341733E+00 0.854332E-01 - geodesic : 0.445161E-01 0.111290E-01 - ffm_dgemm : 0.144508E-01 0.361270E-02 - fmf_dgemm : 0.399625E-01 0.999063E-02 - m_diagonalize : 0.237799E-02 0.594497E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142910E-01 0.357276E-02 - local pseudopotentials : 0.450683E-02 0.112671E-02 - non-local pseudopotentials : 0.562431E+00 0.140608E+00 - hartree potentials : 0.615835E-03 0.153959E-03 - ion-ion interaction : 0.125282E+01 0.313206E+00 - structure factors : 0.327551E-01 0.818878E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.459473E-01 0.114868E-01 - queue fft : 0.184705E+00 0.461764E-01 - queue fft (serial) : 0.101569E+00 0.253923E-01 - queue fft (message passing): 0.685918E-01 0.171480E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:13 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 112 -208.85734960 -6.3D-05 0.45394 0.10210 0.00007 0.00049 8432.9 - ok ok - - Forcing step in negative mode 1 eval=-3.4D+00 grad= 2.3D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.5D+00 grad=-2.5D-04 step= 9.0D-03 - Taking step in negative mode 3 eval=-1.5D+00 grad= 4.8D-02 step=-3.3D-02 - Taking step in negative mode 4 eval=-3.9D-02 grad=-2.1D-03 step= 5.6D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987056071286 47.99999999999999 1.2943928713582409E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.243 0.604 > - a2=< -0.100 11.012 0.106 > - a3=< -1.287 0.407 9.683 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.023 0.571 -0.021 > - b3=< -0.059 -0.007 0.641 > - lattice: a= 6.678 b= 11.013 c= 9.777 - alpha= 86.999 beta= 92.461 gamma= 92.552 - omega= 716.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63400963 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088404068E+03 -0.20418E-04 0.32402E-02 - 20 -0.2088404446E+03 -0.35184E-06 0.12681E-05 - 30 -0.2088404453E+03 -0.51706E-08 0.16216E-07 - 40 -0.2088404453E+03 -0.88689E-09 0.18621E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088404453E+03 ( -0.99448E+01/ion) - total orbital energy: 0.2324958718E+02 ( 0.48437E+00/electron) - hartree energy : 0.4551978025E+02 ( 0.94833E+00/electron) - exc-corr energy : -0.5279075507E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020428955E+03 ( -0.96211E+01/ion) - - kinetic (planewave) : 0.1491843417E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1445304122E+03 ( -0.30111E+01/electron) - V_nl (planewave) : -0.4180504536E+01 ( -0.87094E-01/electron) - V_Coul (planewave) : 0.9103956049E+02 ( 0.18967E+01/electron) - V_xc. (planewave) : -0.6826339830E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8441553121E+00 - - orbital energies: - 0.6098394E+00 ( 16.595eV) - 0.6088527E+00 ( 16.568eV) - 0.6078300E+00 ( 16.540eV) - 0.5752783E+00 ( 15.654eV) - 0.5673275E+00 ( 15.438eV) - 0.5574100E+00 ( 15.168eV) - 0.5279162E+00 ( 14.365eV) - 0.5149857E+00 ( 14.014eV) - 0.4940454E+00 ( 13.444eV) - 0.4918492E+00 ( 13.384eV) - 0.4770111E+00 ( 12.980eV) - 0.4683055E+00 ( 12.743eV) - 0.4574636E+00 ( 12.448eV) - 0.4490214E+00 ( 12.219eV) - 0.4485204E+00 ( 12.205eV) - 0.4389122E+00 ( 11.944eV) - 0.4181847E+00 ( 11.379eV) - 0.4159223E+00 ( 11.318eV) - 0.3901533E+00 ( 10.617eV) - 0.3617492E+00 ( 9.844eV) - 0.3528231E+00 ( 9.601eV) - 0.3388789E+00 ( 9.221eV) - 0.3323967E+00 ( 9.045eV) - 0.3206531E+00 ( 8.725eV) - 0.3041094E+00 ( 8.275eV) - 0.3032560E+00 ( 8.252eV) - 0.2897759E+00 ( 7.885eV) - 0.2843120E+00 ( 7.737eV) - 0.2628506E+00 ( 7.153eV) - 0.2347980E+00 ( 6.389eV) - 0.2158778E+00 ( 5.874eV) - 0.2074128E+00 ( 5.644eV) - 0.1806760E+00 ( 4.916eV) - 0.1760394E+00 ( 4.790eV) - 0.1692927E+00 ( 4.607eV) - 0.1254903E+00 ( 3.415eV) - -0.5988280E-01 ( -1.630eV) - -0.7378198E-01 ( -2.008eV) - -0.1231389E+00 ( -3.351eV) - -0.1387983E+00 ( -3.777eV) - -0.1491007E+00 ( -4.057eV) - -0.1770733E+00 ( -4.818eV) - -0.1787662E+00 ( -4.865eV) - -0.2233841E+00 ( -6.079eV) - -0.2480942E+00 ( -6.751eV) - -0.2760921E+00 ( -7.513eV) - -0.3017182E+00 ( -8.210eV) - -0.4045963E+00 ( -11.010eV) - - Total PSPW energy : -0.2088404453E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311799E+01 - main loop : 0.122085E+02 - epilogue : 0.371232E-01 - total : 0.153636E+02 - cputime/step: 0.150722E+00 ( 81 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.992756E-01 0.122562E-02 - dot products : 0.225381E+01 0.278248E-01 - geodesic : 0.221362E+01 0.273286E-01 - ffm_dgemm : 0.444832E+00 0.549176E-02 - fmf_dgemm : 0.177375E+01 0.218982E-01 - m_diagonalize : 0.415497E-01 0.512959E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.289835E+00 0.357821E-02 - local pseudopotentials : 0.597954E-03 0.738215E-05 - non-local pseudopotentials : 0.290439E+01 0.358567E-01 - hartree potentials : 0.113215E-01 0.139772E-03 - ion-ion interaction : 0.119945E+01 0.148080E-01 - structure factors : 0.937035E-01 0.115683E-02 - phase factors : 0.612736E-04 0.756464E-06 - masking and packing : 0.411022E+00 0.507435E-02 - queue fft : 0.383271E+01 0.473174E-01 - queue fft (serial) : 0.207895E+01 0.256660E-01 - queue fft (message passing): 0.145899E+01 0.180122E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:28 2011 <<< - Line search: - step= 0.90 grad=-3.5D-03 hess= 2.5D-02 energy= -208.840445 mode=bracket - new step= 0.07 predicted energy= -208.857476 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995851255761 48.00000000000001 4.1487442388188356E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.225 0.599 > - a2=< -0.095 11.003 0.106 > - a3=< -1.287 0.376 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.183 beta= 92.492 gamma= 92.373 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404607 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088436964E+03 -0.17278E-04 0.27202E-02 - 20 -0.2088437290E+03 -0.31060E-06 0.11088E-05 - 30 -0.2088437296E+03 -0.47003E-08 0.14840E-07 - 40 -0.2088437296E+03 -0.83240E-09 0.17315E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088437296E+03 ( -0.99449E+01/ion) - total orbital energy: 0.2328185106E+02 ( 0.48504E+00/electron) - hartree energy : 0.4558151067E+02 ( 0.94961E+00/electron) - exc-corr energy : -0.5279214454E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020174099E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1491989081E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1446258596E+03 ( -0.30130E+01/electron) - V_nl (planewave) : -0.4188734390E+01 ( -0.87265E-01/electron) - V_Coul (planewave) : 0.9116302134E+02 ( 0.18992E+01/electron) - V_xc. (planewave) : -0.6826548445E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439542799E+00 - - orbital energies: - 0.6110070E+00 ( 16.626eV) - 0.6098639E+00 ( 16.595eV) - 0.6090450E+00 ( 16.573eV) - 0.5760023E+00 ( 15.674eV) - 0.5679195E+00 ( 15.454eV) - 0.5576650E+00 ( 15.175eV) - 0.5282059E+00 ( 14.373eV) - 0.5153200E+00 ( 14.023eV) - 0.4938991E+00 ( 13.440eV) - 0.4923706E+00 ( 13.398eV) - 0.4781039E+00 ( 13.010eV) - 0.4683023E+00 ( 12.743eV) - 0.4581539E+00 ( 12.467eV) - 0.4506853E+00 ( 12.264eV) - 0.4482353E+00 ( 12.197eV) - 0.4393182E+00 ( 11.955eV) - 0.4189581E+00 ( 11.401eV) - 0.4158244E+00 ( 11.315eV) - 0.3900524E+00 ( 10.614eV) - 0.3624032E+00 ( 9.862eV) - 0.3541456E+00 ( 9.637eV) - 0.3388068E+00 ( 9.219eV) - 0.3330507E+00 ( 9.063eV) - 0.3205855E+00 ( 8.724eV) - 0.3038105E+00 ( 8.267eV) - 0.3031358E+00 ( 8.249eV) - 0.2905389E+00 ( 7.906eV) - 0.2848150E+00 ( 7.750eV) - 0.2631997E+00 ( 7.162eV) - 0.2343463E+00 ( 6.377eV) - 0.2159349E+00 ( 5.876eV) - 0.2074783E+00 ( 5.646eV) - 0.1810780E+00 ( 4.927eV) - 0.1755809E+00 ( 4.778eV) - 0.1686300E+00 ( 4.589eV) - 0.1245144E+00 ( 3.388eV) - -0.5902780E-01 ( -1.606eV) - -0.7286174E-01 ( -1.983eV) - -0.1220704E+00 ( -3.322eV) - -0.1378444E+00 ( -3.751eV) - -0.1478572E+00 ( -4.023eV) - -0.1766630E+00 ( -4.807eV) - -0.1792903E+00 ( -4.879eV) - -0.2226128E+00 ( -6.058eV) - -0.2487313E+00 ( -6.768eV) - -0.2761578E+00 ( -7.515eV) - -0.3015839E+00 ( -8.207eV) - -0.4053602E+00 ( -11.030eV) - - Total PSPW energy : -0.2088437296E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312496E+01 - main loop : 0.122945E+02 - epilogue : 0.408080E-01 - total : 0.154603E+02 - cputime/step: 0.151784E+00 ( 81 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100371E+00 0.123915E-02 - dot products : 0.226621E+01 0.279779E-01 - geodesic : 0.223160E+01 0.275507E-01 - ffm_dgemm : 0.443296E+00 0.547279E-02 - fmf_dgemm : 0.179838E+01 0.222022E-01 - m_diagonalize : 0.420828E-01 0.519541E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290054E+00 0.358091E-02 - local pseudopotentials : 0.768185E-03 0.948376E-05 - non-local pseudopotentials : 0.297580E+01 0.367383E-01 - hartree potentials : 0.109313E-01 0.134954E-03 - ion-ion interaction : 0.119726E+01 0.147810E-01 - structure factors : 0.942163E-01 0.116316E-02 - phase factors : 0.629425E-04 0.777068E-06 - masking and packing : 0.414923E+00 0.512251E-02 - queue fft : 0.381931E+01 0.471520E-01 - queue fft (serial) : 0.207727E+01 0.256453E-01 - queue fft (message passing): 0.145128E+01 0.179171E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.195 beta= 92.494 gamma= 92.361 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404883 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088574121E+03 -0.30302E-06 0.34465E-04 - 20 -0.2088574128E+03 -0.49382E-08 0.18087E-07 - 30 -0.2088574128E+03 -0.97428E-09 0.12355E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088574128E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328108581E+02 ( 0.48502E+00/electron) - hartree energy : 0.4559712926E+02 ( 0.94994E+00/electron) - exc-corr energy : -0.5279511597E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020156848E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492329196E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446712771E+03 ( -0.30140E+01/electron) - V_nl (planewave) : -0.4205383811E+01 ( -0.87612E-01/electron) - V_Coul (planewave) : 0.9119425851E+02 ( 0.18999E+01/electron) - V_xc. (planewave) : -0.6826943139E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439949719E+00 - - orbital energies: - 0.6108097E+00 ( 16.621eV) - 0.6099105E+00 ( 16.597eV) - 0.6089621E+00 ( 16.571eV) - 0.5758504E+00 ( 15.670eV) - 0.5678531E+00 ( 15.452eV) - 0.5569967E+00 ( 15.157eV) - 0.5281899E+00 ( 14.373eV) - 0.5149483E+00 ( 14.013eV) - 0.4941534E+00 ( 13.447eV) - 0.4925972E+00 ( 13.404eV) - 0.4782450E+00 ( 13.014eV) - 0.4682877E+00 ( 12.743eV) - 0.4580806E+00 ( 12.465eV) - 0.4507190E+00 ( 12.265eV) - 0.4483309E+00 ( 12.200eV) - 0.4391697E+00 ( 11.951eV) - 0.4189054E+00 ( 11.399eV) - 0.4159362E+00 ( 11.318eV) - 0.3901210E+00 ( 10.616eV) - 0.3624128E+00 ( 9.862eV) - 0.3543364E+00 ( 9.642eV) - 0.3386100E+00 ( 9.214eV) - 0.3329385E+00 ( 9.060eV) - 0.3203663E+00 ( 8.718eV) - 0.3035496E+00 ( 8.260eV) - 0.3031694E+00 ( 8.250eV) - 0.2906958E+00 ( 7.910eV) - 0.2847569E+00 ( 7.749eV) - 0.2632333E+00 ( 7.163eV) - 0.2343902E+00 ( 6.378eV) - 0.2157966E+00 ( 5.872eV) - 0.2074064E+00 ( 5.644eV) - 0.1810994E+00 ( 4.928eV) - 0.1753456E+00 ( 4.771eV) - 0.1686574E+00 ( 4.589eV) - 0.1243740E+00 ( 3.384eV) - -0.5885601E-01 ( -1.602eV) - -0.7273562E-01 ( -1.979eV) - -0.1219009E+00 ( -3.317eV) - -0.1376416E+00 ( -3.745eV) - -0.1476510E+00 ( -4.018eV) - -0.1765309E+00 ( -4.804eV) - -0.1792535E+00 ( -4.878eV) - -0.2224373E+00 ( -6.053eV) - -0.2487180E+00 ( -6.768eV) - -0.2761083E+00 ( -7.513eV) - -0.3014825E+00 ( -8.204eV) - -0.4053470E+00 ( -11.030eV) - - Total PSPW energy : -0.2088574128E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316298E+01 - main loop : 0.839369E+01 - epilogue : 0.363190E-01 - total : 0.115930E+02 - cputime/step: 0.155439E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.689182E-01 0.127626E-02 - dot products : 0.154524E+01 0.286156E-01 - geodesic : 0.158077E+01 0.292735E-01 - ffm_dgemm : 0.310402E+00 0.574819E-02 - fmf_dgemm : 0.119772E+01 0.221800E-01 - m_diagonalize : 0.291016E-01 0.538919E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.193717E+00 0.358736E-02 - local pseudopotentials : 0.730991E-03 0.135369E-04 - non-local pseudopotentials : 0.192592E+01 0.356651E-01 - hartree potentials : 0.746179E-02 0.138181E-03 - ion-ion interaction : 0.903420E+00 0.167300E-01 - structure factors : 0.666006E-01 0.123334E-02 - phase factors : 0.541210E-04 0.100224E-05 - masking and packing : 0.289802E+00 0.536671E-02 - queue fft : 0.256457E+01 0.474920E-01 - queue fft (serial) : 0.138804E+01 0.257045E-01 - queue fft (message passing): 0.985332E+00 0.182469E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:11:55 2011 <<< -warning: line search wanted E= -208.857476 found E= -208.843730 Backtracked to alpha= 0.02 - - -------- - Step 113 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17997280 5.08826572 3.37124668 - 2 Si 14.0000 4.08397685 6.06458017 7.02210095 - 3 Si 14.0000 1.13826791 9.88944546 4.32677863 - 4 Si 14.0000 4.12568174 1.26340042 6.06656899 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79809088 8.00933382 8.89787825 - 7 Mg 12.0000 4.46585876 3.14351207 1.49546938 - 8 O 8.0000 0.60971394 8.31170779 1.84658050 - 9 O 8.0000 4.65423571 2.84113809 8.54676713 - 10 O 8.0000 3.51976448 6.93008577 4.06260176 - 11 O 8.0000 1.74418517 4.22276012 6.33074587 - 12 O 8.0000 1.57255319 4.50028179 0.52784932 - 13 O 8.0000 3.69139646 6.65256410 9.86549830 - 14 O 8.0000 1.85216955 1.44915396 2.59419414 - 15 O 8.0000 3.41178010 9.70369193 7.79915348 - 16 O 8.0000 4.77023375 10.55316448 3.72095954 - 17 O 8.0000 0.49371590 0.59968141 6.67238808 - 18 O 8.0000 0.03955998 7.52280104 5.80007879 - 19 O 8.0000 5.22438966 3.63004484 4.59326883 - 20 H 1.0000 4.91177166 7.40659528 2.69684891 - 21 H 1.0000 0.35217799 3.74625060 7.69649872 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.224 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.195 beta= 92.494 gamma= 92.361 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:11:55 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.599 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.195 beta= 92.494 gamma= 92.361 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404883 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:11:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088574128E+03 -0.39113E-09 0.42410E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:11:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088574128E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328108668E+02 ( 0.48502E+00/electron) - hartree energy : 0.4559713020E+02 ( 0.94994E+00/electron) - exc-corr energy : -0.5279511614E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020156848E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492329202E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446712782E+03 ( -0.30140E+01/electron) - V_nl (planewave) : -0.4205384127E+01 ( -0.87612E-01/electron) - V_Coul (planewave) : 0.9119426040E+02 ( 0.18999E+01/electron) - V_xc. (planewave) : -0.6826943163E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439949668E+00 - - orbital energies: - 0.6108097E+00 ( 16.621eV) - 0.6099105E+00 ( 16.597eV) - 0.6089621E+00 ( 16.571eV) - 0.5758504E+00 ( 15.670eV) - 0.5678531E+00 ( 15.452eV) - 0.5569967E+00 ( 15.157eV) - 0.5281900E+00 ( 14.373eV) - 0.5149484E+00 ( 14.013eV) - 0.4941535E+00 ( 13.447eV) - 0.4925972E+00 ( 13.404eV) - 0.4782450E+00 ( 13.014eV) - 0.4682877E+00 ( 12.743eV) - 0.4580806E+00 ( 12.465eV) - 0.4507190E+00 ( 12.265eV) - 0.4483310E+00 ( 12.200eV) - 0.4391697E+00 ( 11.951eV) - 0.4189054E+00 ( 11.399eV) - 0.4159362E+00 ( 11.318eV) - 0.3901210E+00 ( 10.616eV) - 0.3624128E+00 ( 9.862eV) - 0.3543364E+00 ( 9.642eV) - 0.3386100E+00 ( 9.214eV) - 0.3329385E+00 ( 9.060eV) - 0.3203663E+00 ( 8.718eV) - 0.3035496E+00 ( 8.260eV) - 0.3031694E+00 ( 8.250eV) - 0.2906958E+00 ( 7.910eV) - 0.2847569E+00 ( 7.749eV) - 0.2632333E+00 ( 7.163eV) - 0.2343902E+00 ( 6.378eV) - 0.2157966E+00 ( 5.872eV) - 0.2074064E+00 ( 5.644eV) - 0.1810993E+00 ( 4.928eV) - 0.1753456E+00 ( 4.771eV) - 0.1686574E+00 ( 4.589eV) - 0.1243740E+00 ( 3.384eV) - -0.5885598E-01 ( -1.602eV) - -0.7273558E-01 ( -1.979eV) - -0.1219009E+00 ( -3.317eV) - -0.1376416E+00 ( -3.745eV) - -0.1476510E+00 ( -4.018eV) - -0.1765309E+00 ( -4.804eV) - -0.1792535E+00 ( -4.878eV) - -0.2224373E+00 ( -6.053eV) - -0.2487179E+00 ( -6.768eV) - -0.2761083E+00 ( -7.513eV) - -0.3014825E+00 ( -8.204eV) - -0.4053470E+00 ( -11.030eV) - - Total PSPW energy : -0.2088574128E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00750 0.00204 -0.00920 ) - 2 Si ( -0.00750 -0.00204 0.00920 ) - 3 Si ( 0.00289 -0.00084 -0.00471 ) - 4 Si ( -0.00289 0.00084 0.00471 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00325 0.00289 -0.00390 ) - 7 Mg ( 0.00325 -0.00289 0.00390 ) - 8 O ( 0.01202 0.00441 -0.00097 ) - 9 O ( -0.01202 -0.00441 0.00097 ) - 10 O ( -0.00023 0.00467 0.01241 ) - 11 O ( 0.00023 -0.00467 -0.01241 ) - 12 O ( -0.00956 -0.00472 0.02337 ) - 13 O ( 0.00956 0.00472 -0.02337 ) - 14 O ( -0.00515 0.00051 0.00493 ) - 15 O ( 0.00515 -0.00051 -0.00493 ) - 16 O ( -0.01507 0.00998 0.04432 ) - 17 O ( 0.01507 -0.00998 -0.04432 ) - 18 O ( -0.01009 0.00376 0.01627 ) - 19 O ( 0.01009 -0.00376 -0.01627 ) - 20 H ( -0.00156 0.00097 -0.00540 ) - 21 H ( 0.00156 -0.00097 0.00540 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.890636E-01 - |F|/nion = 0.424113E-02 - max|Fatom|= 0.478662E-01 ( 2.461eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00031 0.02951 -0.00340 ) - ( 0.04796 -0.02099 -0.00209 ) - ( -0.00005 -0.00022 0.02305 ) - =================================================== - |S| = 0.64490E-01 - pressure = 0.584E-03 au - = 0.172E+00 Mbar - = 0.172E+02 GPa - = 0.170E+06 atm - - - dE/da = -0.00191 - dE/db = -0.02125 - dE/dc = 0.02320 - dE/dalpha = 0.02926 - dE/dbeta = 0.00350 - dE/dgamma = -0.32014 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223193E+00 - main loop : 0.561790E+01 - epilogue : 0.361810E-01 - total : 0.587727E+01 - cputime/step: 0.140447E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.332205E-01 0.830513E-02 - dot products : 0.340607E+00 0.851518E-01 - geodesic : 0.437675E-01 0.109419E-01 - ffm_dgemm : 0.140870E-01 0.352174E-02 - fmf_dgemm : 0.404730E-01 0.101182E-01 - m_diagonalize : 0.234699E-02 0.586748E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142751E-01 0.356877E-02 - local pseudopotentials : 0.430799E-02 0.107700E-02 - non-local pseudopotentials : 0.558014E+00 0.139503E+00 - hartree potentials : 0.599146E-03 0.149786E-03 - ion-ion interaction : 0.125310E+01 0.313275E+00 - structure factors : 0.323889E-01 0.809723E-02 - phase factors : 0.681877E-04 0.170469E-04 - masking and packing : 0.444136E-01 0.111034E-01 - queue fft : 0.182948E+00 0.457370E-01 - queue fft (serial) : 0.100981E+00 0.252451E-01 - queue fft (message passing): 0.677407E-01 0.169352E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 113 -208.85741278 -6.3D-05 0.45255 0.10176 0.00010 0.00066 8481.2 - ok ok - - Taking step in negative mode 1 eval=-1.5D+01 grad= 3.6D-01 step=-2.4D-02 - Taking step in negative mode 2 eval=-3.6D+00 grad= 4.2D-02 step=-1.2D-02 - Taking step in negative mode 3 eval=-2.1D+00 grad= 7.8D-02 step=-3.7D-02 - Forcing step in negative mode 4 eval=-1.6D+00 grad=-7.0D-03 step= 9.0D-03 - Limiting step in negative mode 5 eval=-2.7D-02 grad=-4.6D-03 step= 9.0D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99973520627960 48.00000000000000 2.6479372039744931E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.255 0.606 > - a2=< -0.101 11.012 0.107 > - a3=< -1.287 0.455 9.679 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.024 0.571 -0.024 > - b3=< -0.059 -0.007 0.642 > - lattice: a= 6.679 b= 11.013 c= 9.774 - alpha= 86.714 beta= 92.461 gamma= 92.663 - omega= 716.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63426503 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088330375E+03 -0.49876E-03 0.90161E-01 - 20 -0.2088340078E+03 -0.92823E-05 0.31580E-04 - 30 -0.2088340256E+03 -0.14913E-06 0.40820E-06 - 40 -0.2088340260E+03 -0.38493E-08 0.83369E-08 - 50 -0.2088340260E+03 -0.74830E-09 0.10801E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088340260E+03 ( -0.99445E+01/ion) - total orbital energy: 0.2327869853E+02 ( 0.48497E+00/electron) - hartree energy : 0.4529015917E+02 ( 0.94354E+00/electron) - exc-corr energy : -0.5279067600E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2022938633E+03 ( -0.96330E+01/ion) - - kinetic (planewave) : 0.1491903936E+03 ( 0.31081E+01/electron) - V_local (planewave) : -0.1440533301E+03 ( -0.30011E+01/electron) - V_nl (planewave) : -0.4176709367E+01 ( -0.87015E-01/electron) - V_Coul (planewave) : 0.9058031834E+02 ( 0.18871E+01/electron) - V_xc. (planewave) : -0.6826197398E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8439665051E+00 - - orbital energies: - 0.6089334E+00 ( 16.570eV) - 0.6079014E+00 ( 16.542eV) - 0.6029162E+00 ( 16.406eV) - 0.5748465E+00 ( 15.642eV) - 0.5662430E+00 ( 15.408eV) - 0.5574215E+00 ( 15.168eV) - 0.5272087E+00 ( 14.346eV) - 0.5160599E+00 ( 14.043eV) - 0.4951968E+00 ( 13.475eV) - 0.4911784E+00 ( 13.366eV) - 0.4764121E+00 ( 12.964eV) - 0.4704241E+00 ( 12.801eV) - 0.4586218E+00 ( 12.480eV) - 0.4496934E+00 ( 12.237eV) - 0.4454360E+00 ( 12.121eV) - 0.4357904E+00 ( 11.859eV) - 0.4173159E+00 ( 11.356eV) - 0.4163270E+00 ( 11.329eV) - 0.3919136E+00 ( 10.665eV) - 0.3608485E+00 ( 9.819eV) - 0.3480737E+00 ( 9.472eV) - 0.3403724E+00 ( 9.262eV) - 0.3304839E+00 ( 8.993eV) - 0.3238606E+00 ( 8.813eV) - 0.3057932E+00 ( 8.321eV) - 0.3049693E+00 ( 8.299eV) - 0.2897793E+00 ( 7.885eV) - 0.2849427E+00 ( 7.754eV) - 0.2638112E+00 ( 7.179eV) - 0.2387681E+00 ( 6.497eV) - 0.2173910E+00 ( 5.916eV) - 0.2077237E+00 ( 5.652eV) - 0.1803239E+00 ( 4.907eV) - 0.1790280E+00 ( 4.872eV) - 0.1752516E+00 ( 4.769eV) - 0.1294268E+00 ( 3.522eV) - -0.6137926E-01 ( -1.670eV) - -0.7778380E-01 ( -2.117eV) - -0.1262738E+00 ( -3.436eV) - -0.1411103E+00 ( -3.840eV) - -0.1502680E+00 ( -4.089eV) - -0.1739789E+00 ( -4.734eV) - -0.1760031E+00 ( -4.789eV) - -0.2264229E+00 ( -6.161eV) - -0.2431618E+00 ( -6.617eV) - -0.2746111E+00 ( -7.473eV) - -0.3005766E+00 ( -8.179eV) - -0.3997690E+00 ( -10.878eV) - - Total PSPW energy : -0.2088340260E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316608E+01 - main loop : 0.156860E+02 - epilogue : 0.367899E-01 - total : 0.188889E+02 - cputime/step: 0.155307E+00 ( 101 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.124636E+00 0.123402E-02 - dot products : 0.300892E+01 0.297913E-01 - geodesic : 0.313610E+01 0.310505E-01 - ffm_dgemm : 0.557802E+00 0.552279E-02 - fmf_dgemm : 0.226227E+01 0.223988E-01 - m_diagonalize : 0.525267E-01 0.520066E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.361479E+00 0.357900E-02 - local pseudopotentials : 0.677109E-03 0.670405E-05 - non-local pseudopotentials : 0.372063E+01 0.368379E-01 - hartree potentials : 0.137422E-01 0.136061E-03 - ion-ion interaction : 0.150007E+01 0.148522E-01 - structure factors : 0.117238E+00 0.116077E-02 - phase factors : 0.610352E-04 0.604308E-06 - masking and packing : 0.511162E+00 0.506101E-02 - queue fft : 0.476965E+01 0.472242E-01 - queue fft (serial) : 0.259853E+01 0.257280E-01 - queue fft (message passing): 0.180887E+01 0.179096E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:20 2011 <<< - Line search: - step= 0.90 grad=-1.3D-02 hess= 4.3D-02 energy= -208.834026 mode=bracket - new step= 0.15 predicted energy= -208.858407 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979434766576 48.00000000000001 2.0565233424463258E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.229 0.600 > - a2=< -0.096 11.004 0.106 > - a3=< -1.287 0.388 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.020 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.005 c= 9.780 - alpha= 87.114 beta= 92.488 gamma= 92.412 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63408159 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088382496E+03 -0.34680E-03 0.62463E-01 - 20 -0.2088389252E+03 -0.68410E-05 0.22178E-04 - 30 -0.2088389383E+03 -0.11815E-06 0.32844E-06 - 40 -0.2088389385E+03 -0.33175E-08 0.74514E-08 - 50 -0.2088389385E+03 -0.73743E-09 0.96954E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088389385E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2328287613E+02 ( 0.48506E+00/electron) - hartree energy : 0.4552829838E+02 ( 0.94851E+00/electron) - exc-corr energy : -0.5279118039E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020663000E+03 ( -0.96222E+01/ion) - - kinetic (planewave) : 0.1491862720E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1445145181E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4181510458E+01 ( -0.87115E-01/electron) - V_Coul (planewave) : 0.9105659676E+02 ( 0.18970E+01/electron) - V_xc. (planewave) : -0.6826396415E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439341917E+00 - - orbital energies: - 0.6104273E+00 ( 16.611eV) - 0.6095023E+00 ( 16.586eV) - 0.6080970E+00 ( 16.547eV) - 0.5760025E+00 ( 15.674eV) - 0.5676314E+00 ( 15.446eV) - 0.5575839E+00 ( 15.173eV) - 0.5279668E+00 ( 14.367eV) - 0.5154370E+00 ( 14.026eV) - 0.4939950E+00 ( 13.442eV) - 0.4921311E+00 ( 13.392eV) - 0.4778560E+00 ( 13.003eV) - 0.4687626E+00 ( 12.756eV) - 0.4582905E+00 ( 12.471eV) - 0.4497888E+00 ( 12.239eV) - 0.4485603E+00 ( 12.206eV) - 0.4390158E+00 ( 11.946eV) - 0.4187472E+00 ( 11.395eV) - 0.4159632E+00 ( 11.319eV) - 0.3903186E+00 ( 10.621eV) - 0.3621442E+00 ( 9.855eV) - 0.3532287E+00 ( 9.612eV) - 0.3390953E+00 ( 9.227eV) - 0.3326437E+00 ( 9.052eV) - 0.3211246E+00 ( 8.738eV) - 0.3041716E+00 ( 8.277eV) - 0.3034635E+00 ( 8.258eV) - 0.2904745E+00 ( 7.904eV) - 0.2847895E+00 ( 7.750eV) - 0.2633165E+00 ( 7.165eV) - 0.2349936E+00 ( 6.395eV) - 0.2162038E+00 ( 5.883eV) - 0.2076110E+00 ( 5.649eV) - 0.1807870E+00 ( 4.920eV) - 0.1765195E+00 ( 4.803eV) - 0.1697611E+00 ( 4.619eV) - 0.1254263E+00 ( 3.413eV) - -0.5935994E-01 ( -1.615eV) - -0.7365197E-01 ( -2.004eV) - -0.1227888E+00 ( -3.341eV) - -0.1383989E+00 ( -3.766eV) - -0.1484285E+00 ( -4.039eV) - -0.1764270E+00 ( -4.801eV) - -0.1784947E+00 ( -4.857eV) - -0.2232054E+00 ( -6.074eV) - -0.2478446E+00 ( -6.744eV) - -0.2759269E+00 ( -7.508eV) - -0.3014196E+00 ( -8.202eV) - -0.4044471E+00 ( -11.006eV) - - Total PSPW energy : -0.2088389385E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311950E+01 - main loop : 0.152400E+02 - epilogue : 0.368061E-01 - total : 0.183963E+02 - cputime/step: 0.153939E+00 ( 99 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.123522E+00 0.124770E-02 - dot products : 0.286997E+01 0.289896E-01 - geodesic : 0.297865E+01 0.300874E-01 - ffm_dgemm : 0.559081E+00 0.564728E-02 - fmf_dgemm : 0.222357E+01 0.224604E-01 - m_diagonalize : 0.519238E-01 0.524482E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.355423E+00 0.359014E-02 - local pseudopotentials : 0.581980E-03 0.587858E-05 - non-local pseudopotentials : 0.352357E+01 0.355916E-01 - hartree potentials : 0.137794E-01 0.139186E-03 - ion-ion interaction : 0.150008E+01 0.151524E-01 - structure factors : 0.114643E+00 0.115801E-02 - phase factors : 0.519753E-04 0.525003E-06 - masking and packing : 0.518020E+00 0.523253E-02 - queue fft : 0.472195E+01 0.476964E-01 - queue fft (serial) : 0.254864E+01 0.257438E-01 - queue fft (message passing): 0.181630E+01 0.183464E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:38 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.225 0.599 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.377 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.780 - alpha= 87.174 beta= 92.492 gamma= 92.374 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405689 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088440362E+03 -0.88932E-05 0.14402E-02 - 20 -0.2088440534E+03 -0.17141E-06 0.57219E-06 - 30 -0.2088440537E+03 -0.29868E-08 0.88492E-08 - 40 -0.2088440537E+03 -0.98787E-09 0.70958E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:12:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088440537E+03 ( -0.99450E+01/ion) - total orbital energy: 0.2328344949E+02 ( 0.48507E+00/electron) - hartree energy : 0.4557233441E+02 ( 0.94942E+00/electron) - exc-corr energy : -0.5279221791E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020284843E+03 ( -0.96204E+01/ion) - - kinetic (planewave) : 0.1491996424E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1446062033E+03 ( -0.30126E+01/electron) - V_nl (planewave) : -0.4189124955E+01 ( -0.87273E-01/electron) - V_Coul (planewave) : 0.9114466883E+02 ( 0.18988E+01/electron) - V_xc. (planewave) : -0.6826553349E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8439443345E+00 - - orbital energies: - 0.6109325E+00 ( 16.624eV) - 0.6098404E+00 ( 16.595eV) - 0.6088655E+00 ( 16.568eV) - 0.5760127E+00 ( 15.674eV) - 0.5678789E+00 ( 15.453eV) - 0.5576434E+00 ( 15.174eV) - 0.5281623E+00 ( 14.372eV) - 0.5153458E+00 ( 14.023eV) - 0.4938959E+00 ( 13.440eV) - 0.4923472E+00 ( 13.398eV) - 0.4780661E+00 ( 13.009eV) - 0.4683959E+00 ( 12.746eV) - 0.4582240E+00 ( 12.469eV) - 0.4505553E+00 ( 12.260eV) - 0.4482851E+00 ( 12.199eV) - 0.4392010E+00 ( 11.951eV) - 0.4189380E+00 ( 11.400eV) - 0.4158534E+00 ( 11.316eV) - 0.3901278E+00 ( 10.616eV) - 0.3623631E+00 ( 9.860eV) - 0.3539863E+00 ( 9.633eV) - 0.3388604E+00 ( 9.221eV) - 0.3329712E+00 ( 9.061eV) - 0.3207326E+00 ( 8.728eV) - 0.3038724E+00 ( 8.269eV) - 0.3031830E+00 ( 8.250eV) - 0.2905608E+00 ( 7.907eV) - 0.2848529E+00 ( 7.751eV) - 0.2632597E+00 ( 7.164eV) - 0.2345018E+00 ( 6.381eV) - 0.2159960E+00 ( 5.878eV) - 0.2074954E+00 ( 5.646eV) - 0.1810172E+00 ( 4.926eV) - 0.1757591E+00 ( 4.783eV) - 0.1688775E+00 ( 4.595eV) - 0.1246771E+00 ( 3.393eV) - -0.5907462E-01 ( -1.608eV) - -0.7301451E-01 ( -1.987eV) - -0.1221884E+00 ( -3.325eV) - -0.1379198E+00 ( -3.753eV) - -0.1479323E+00 ( -4.025eV) - -0.1765696E+00 ( -4.805eV) - -0.1791076E+00 ( -4.874eV) - -0.2227149E+00 ( -6.060eV) - -0.2485277E+00 ( -6.763eV) - -0.2760903E+00 ( -7.513eV) - -0.3015187E+00 ( -8.205eV) - -0.4051543E+00 ( -11.025eV) - - Total PSPW energy : -0.2088440537E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310867E+01 - main loop : 0.115528E+02 - epilogue : 0.409169E-01 - total : 0.147024E+02 - cputime/step: 0.156120E+00 ( 74 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.928700E-01 0.125500E-02 - dot products : 0.212658E+01 0.287375E-01 - geodesic : 0.222945E+01 0.301277E-01 - ffm_dgemm : 0.426957E+00 0.576969E-02 - fmf_dgemm : 0.168855E+01 0.228183E-01 - m_diagonalize : 0.400116E-01 0.540698E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265855E+00 0.359264E-02 - local pseudopotentials : 0.598907E-03 0.809334E-05 - non-local pseudopotentials : 0.266927E+01 0.360713E-01 - hartree potentials : 0.989532E-02 0.133721E-03 - ion-ion interaction : 0.121108E+01 0.163660E-01 - structure factors : 0.889878E-01 0.120254E-02 - phase factors : 0.619888E-04 0.837687E-06 - masking and packing : 0.394531E+00 0.533150E-02 - queue fft : 0.353013E+01 0.477045E-01 - queue fft (serial) : 0.190804E+01 0.257843E-01 - queue fft (message passing): 0.135896E+01 0.183644E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:12:53 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:12:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.371 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.215 beta= 92.495 gamma= 92.349 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404087 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:12:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088615081E+03 -0.42524E-05 0.66811E-03 - 20 -0.2088615163E+03 -0.76507E-07 0.25316E-06 - 30 -0.2088615164E+03 -0.13121E-08 0.41322E-08 - 40 -0.2088615164E+03 -0.91447E-09 0.60265E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088615164E+03 ( -0.99458E+01/ion) - total orbital energy: 0.2328083600E+02 ( 0.48502E+00/electron) - hartree energy : 0.4561421344E+02 ( 0.95030E+00/electron) - exc-corr energy : -0.5279593516E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020027882E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1492443460E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447092261E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4212126491E+01 ( -0.87753E-01/electron) - V_Coul (planewave) : 0.9122842688E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827058432E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440085898E+00 - - orbital energies: - 0.6110896E+00 ( 16.629eV) - 0.6100631E+00 ( 16.601eV) - 0.6092595E+00 ( 16.579eV) - 0.5758696E+00 ( 15.670eV) - 0.5680487E+00 ( 15.458eV) - 0.5568677E+00 ( 15.153eV) - 0.5281852E+00 ( 14.373eV) - 0.5149305E+00 ( 14.012eV) - 0.4941830E+00 ( 13.448eV) - 0.4926419E+00 ( 13.406eV) - 0.4784029E+00 ( 13.018eV) - 0.4680741E+00 ( 12.737eV) - 0.4580626E+00 ( 12.465eV) - 0.4509929E+00 ( 12.272eV) - 0.4482391E+00 ( 12.197eV) - 0.4390970E+00 ( 11.949eV) - 0.4190217E+00 ( 11.402eV) - 0.4159179E+00 ( 11.318eV) - 0.3900443E+00 ( 10.614eV) - 0.3623947E+00 ( 9.861eV) - 0.3545573E+00 ( 9.648eV) - 0.3383914E+00 ( 9.208eV) - 0.3329348E+00 ( 9.060eV) - 0.3202385E+00 ( 8.714eV) - 0.3034147E+00 ( 8.256eV) - 0.3030604E+00 ( 8.247eV) - 0.2906899E+00 ( 7.910eV) - 0.2847624E+00 ( 7.749eV) - 0.2632478E+00 ( 7.163eV) - 0.2341689E+00 ( 6.372eV) - 0.2157014E+00 ( 5.870eV) - 0.2074230E+00 ( 5.644eV) - 0.1811822E+00 ( 4.930eV) - 0.1750467E+00 ( 4.763eV) - 0.1683956E+00 ( 4.582eV) - 0.1241008E+00 ( 3.377eV) - -0.5873216E-01 ( -1.598eV) - -0.7250035E-01 ( -1.973eV) - -0.1217196E+00 ( -3.312eV) - -0.1374315E+00 ( -3.740eV) - -0.1474317E+00 ( -4.012eV) - -0.1765569E+00 ( -4.804eV) - -0.1794397E+00 ( -4.883eV) - -0.2222558E+00 ( -6.048eV) - -0.2489529E+00 ( -6.774eV) - -0.2761902E+00 ( -7.516eV) - -0.3014982E+00 ( -8.204eV) - -0.4055748E+00 ( -11.036eV) - - Total PSPW energy : -0.2088615164E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316385E+01 - main loop : 0.108987E+02 - epilogue : 0.368731E-01 - total : 0.140994E+02 - cputime/step: 0.151371E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.893557E-01 0.124105E-02 - dot products : 0.203455E+01 0.282576E-01 - geodesic : 0.189546E+01 0.263258E-01 - ffm_dgemm : 0.389131E+00 0.540460E-02 - fmf_dgemm : 0.149261E+01 0.207307E-01 - m_diagonalize : 0.368412E-01 0.511683E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257276E+00 0.357327E-02 - local pseudopotentials : 0.659943E-03 0.916587E-05 - non-local pseudopotentials : 0.263513E+01 0.365990E-01 - hartree potentials : 0.988412E-02 0.137279E-03 - ion-ion interaction : 0.119331E+01 0.165738E-01 - structure factors : 0.891199E-01 0.123778E-02 - phase factors : 0.553131E-04 0.768238E-06 - masking and packing : 0.354542E+00 0.492419E-02 - queue fft : 0.332475E+01 0.461771E-01 - queue fft (serial) : 0.183076E+01 0.254272E-01 - queue fft (message passing): 0.123507E+01 0.171538E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995375523574 47.99999999999999 4.6244764263292382E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.220 0.598 > - a2=< -0.094 11.001 0.106 > - a3=< -1.288 0.364 9.690 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.782 - alpha= 87.255 beta= 92.498 gamma= 92.323 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402521 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088581881E+03 -0.33563E-05 0.63578E-03 - 20 -0.2088581947E+03 -0.68202E-07 0.22672E-06 - 30 -0.2088581948E+03 -0.12722E-08 0.34213E-08 - 40 -0.2088581948E+03 -0.88824E-09 0.58373E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088581948E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328231024E+02 ( 0.48505E+00/electron) - hartree energy : 0.4563839047E+02 ( 0.95080E+00/electron) - exc-corr energy : -0.5279538101E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019767044E+03 ( -0.96179E+01/ion) - - kinetic (planewave) : 0.1492360607E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447540758E+03 ( -0.30157E+01/electron) - V_nl (planewave) : -0.4206484662E+01 ( -0.87635E-01/electron) - V_Coul (planewave) : 0.9127678094E+02 ( 0.19016E+01/electron) - V_xc. (planewave) : -0.6826997087E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439900508E+00 - - orbital energies: - 0.6113681E+00 ( 16.636eV) - 0.6102899E+00 ( 16.607eV) - 0.6098136E+00 ( 16.594eV) - 0.5761071E+00 ( 15.677eV) - 0.5683048E+00 ( 15.464eV) - 0.5569504E+00 ( 15.156eV) - 0.5283667E+00 ( 14.378eV) - 0.5149387E+00 ( 14.012eV) - 0.4942094E+00 ( 13.448eV) - 0.4927366E+00 ( 13.408eV) - 0.4787243E+00 ( 13.027eV) - 0.4679148E+00 ( 12.733eV) - 0.4579721E+00 ( 12.462eV) - 0.4514480E+00 ( 12.285eV) - 0.4480845E+00 ( 12.193eV) - 0.4394059E+00 ( 11.957eV) - 0.4191705E+00 ( 11.406eV) - 0.4159051E+00 ( 11.317eV) - 0.3898690E+00 ( 10.609eV) - 0.3625705E+00 ( 9.866eV) - 0.3550373E+00 ( 9.661eV) - 0.3382813E+00 ( 9.205eV) - 0.3331638E+00 ( 9.066eV) - 0.3199126E+00 ( 8.705eV) - 0.3032618E+00 ( 8.252eV) - 0.3029822E+00 ( 8.245eV) - 0.2907248E+00 ( 7.911eV) - 0.2847164E+00 ( 7.748eV) - 0.2631593E+00 ( 7.161eV) - 0.2337996E+00 ( 6.362eV) - 0.2156449E+00 ( 5.868eV) - 0.2074019E+00 ( 5.644eV) - 0.1813455E+00 ( 4.935eV) - 0.1746513E+00 ( 4.753eV) - 0.1677980E+00 ( 4.566eV) - 0.1236624E+00 ( 3.365eV) - -0.5855952E-01 ( -1.593eV) - -0.7210140E-01 ( -1.962eV) - -0.1213693E+00 ( -3.303eV) - -0.1371866E+00 ( -3.733eV) - -0.1471258E+00 ( -4.004eV) - -0.1767303E+00 ( -4.809eV) - -0.1798961E+00 ( -4.895eV) - -0.2219838E+00 ( -6.041eV) - -0.2494706E+00 ( -6.788eV) - -0.2763574E+00 ( -7.520eV) - -0.3016410E+00 ( -8.208eV) - -0.4061160E+00 ( -11.051eV) - - Total PSPW energy : -0.2088581948E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312548E+01 - main loop : 0.110744E+02 - epilogue : 0.368750E-01 - total : 0.142367E+02 - cputime/step: 0.151704E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.908401E-01 0.124438E-02 - dot products : 0.202304E+01 0.277129E-01 - geodesic : 0.191071E+01 0.261741E-01 - ffm_dgemm : 0.396734E+00 0.543472E-02 - fmf_dgemm : 0.155425E+01 0.212911E-01 - m_diagonalize : 0.367684E-01 0.503677E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261414E+00 0.358101E-02 - local pseudopotentials : 0.558138E-03 0.764572E-05 - non-local pseudopotentials : 0.266867E+01 0.365572E-01 - hartree potentials : 0.100510E-01 0.137685E-03 - ion-ion interaction : 0.119751E+01 0.164043E-01 - structure factors : 0.895627E-01 0.122689E-02 - phase factors : 0.631809E-04 0.865492E-06 - masking and packing : 0.372649E+00 0.510479E-02 - queue fft : 0.343569E+01 0.470642E-01 - queue fft (serial) : 0.186714E+01 0.255773E-01 - queue fft (message passing): 0.130708E+01 0.179052E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:21 2011 <<< -warning: line search wanted E= -208.858407 found E= -208.838939 Flipped sign to alpha=-0.04 - - -------- - Step 114 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.17859083 5.08663341 3.37321536 - 2 Si 14.0000 4.08559784 6.06373758 7.02022206 - 3 Si 14.0000 1.13753518 9.88759770 4.32868540 - 4 Si 14.0000 4.12665349 1.26277330 6.06475201 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79969649 8.00703247 8.89910053 - 7 Mg 12.0000 4.46449218 3.14333852 1.49433689 - 8 O 8.0000 0.60885721 8.31066776 1.84622747 - 9 O 8.0000 4.65533146 2.83970323 8.54720994 - 10 O 8.0000 3.51864511 6.92892722 4.06247602 - 11 O 8.0000 1.74554356 4.22144377 6.33096140 - 12 O 8.0000 1.57222888 4.50007770 0.52846926 - 13 O 8.0000 3.69195979 6.65029330 9.86496815 - 14 O 8.0000 1.85166897 1.44782265 2.59656607 - 15 O 8.0000 3.41251970 9.70254834 7.79687135 - 16 O 8.0000 4.77049222 10.55057709 3.71802062 - 17 O 8.0000 0.49369645 0.59979391 6.67541679 - 18 O 8.0000 0.04056340 7.51958618 5.80026182 - 19 O 8.0000 5.22362527 3.63078482 4.59317560 - 20 H 1.0000 4.91228029 7.40513517 2.69852936 - 21 H 1.0000 0.35190838 3.74523583 7.69490806 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.371 9.689 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.215 beta= 92.495 gamma= 92.349 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.371 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.215 beta= 92.495 gamma= 92.349 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404087 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088615088E+03 -0.38988E-05 0.63648E-03 - 20 -0.2088615163E+03 -0.75239E-07 0.25343E-06 - 30 -0.2088615164E+03 -0.14295E-08 0.37723E-08 - 40 -0.2088615164E+03 -0.92588E-09 0.59122E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:13:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088615164E+03 ( -0.99458E+01/ion) - total orbital energy: 0.2328084444E+02 ( 0.48502E+00/electron) - hartree energy : 0.4561422252E+02 ( 0.95030E+00/electron) - exc-corr energy : -0.5279593626E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020027882E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1492443575E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447092379E+03 ( -0.30148E+01/electron) - V_nl (planewave) : -0.4212134136E+01 ( -0.87753E-01/electron) - V_Coul (planewave) : 0.9122844505E+02 ( 0.19006E+01/electron) - V_xc. (planewave) : -0.6827058607E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440085452E+00 - - orbital energies: - 0.6110895E+00 ( 16.629eV) - 0.6100631E+00 ( 16.601eV) - 0.6092591E+00 ( 16.579eV) - 0.5758696E+00 ( 15.670eV) - 0.5680489E+00 ( 15.458eV) - 0.5568675E+00 ( 15.153eV) - 0.5281848E+00 ( 14.373eV) - 0.5149304E+00 ( 14.012eV) - 0.4941832E+00 ( 13.448eV) - 0.4926420E+00 ( 13.406eV) - 0.4784028E+00 ( 13.018eV) - 0.4680744E+00 ( 12.737eV) - 0.4580629E+00 ( 12.465eV) - 0.4509929E+00 ( 12.272eV) - 0.4482389E+00 ( 12.197eV) - 0.4390974E+00 ( 11.949eV) - 0.4190218E+00 ( 11.402eV) - 0.4159178E+00 ( 11.318eV) - 0.3900445E+00 ( 10.614eV) - 0.3623944E+00 ( 9.861eV) - 0.3545573E+00 ( 9.648eV) - 0.3383915E+00 ( 9.208eV) - 0.3329348E+00 ( 9.060eV) - 0.3202387E+00 ( 8.714eV) - 0.3034149E+00 ( 8.256eV) - 0.3030606E+00 ( 8.247eV) - 0.2906901E+00 ( 7.910eV) - 0.2847623E+00 ( 7.749eV) - 0.2632479E+00 ( 7.163eV) - 0.2341690E+00 ( 6.372eV) - 0.2157015E+00 ( 5.870eV) - 0.2074234E+00 ( 5.644eV) - 0.1811825E+00 ( 4.930eV) - 0.1750471E+00 ( 4.763eV) - 0.1683960E+00 ( 4.582eV) - 0.1241013E+00 ( 3.377eV) - -0.5873290E-01 ( -1.598eV) - -0.7250105E-01 ( -1.973eV) - -0.1217194E+00 ( -3.312eV) - -0.1374310E+00 ( -3.740eV) - -0.1474314E+00 ( -4.012eV) - -0.1765566E+00 ( -4.804eV) - -0.1794397E+00 ( -4.883eV) - -0.2222555E+00 ( -6.048eV) - -0.2489531E+00 ( -6.774eV) - -0.2761901E+00 ( -7.516eV) - -0.3014975E+00 ( -8.204eV) - -0.4055743E+00 ( -11.036eV) - - Total PSPW energy : -0.2088615164E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00823 0.00201 -0.01047 ) - 2 Si ( -0.00823 -0.00201 0.01047 ) - 3 Si ( 0.00379 0.00011 -0.00562 ) - 4 Si ( -0.00379 -0.00011 0.00562 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00317 0.00267 -0.00416 ) - 7 Mg ( 0.00317 -0.00267 0.00416 ) - 8 O ( 0.01419 0.00666 -0.00161 ) - 9 O ( -0.01419 -0.00666 0.00161 ) - 10 O ( 0.00077 0.00572 0.01196 ) - 11 O ( -0.00077 -0.00572 -0.01196 ) - 12 O ( -0.00425 0.00050 0.02016 ) - 13 O ( 0.00425 -0.00050 -0.02016 ) - 14 O ( -0.00449 0.00153 0.00391 ) - 15 O ( 0.00449 -0.00153 -0.00391 ) - 16 O ( -0.01991 0.00681 0.04979 ) - 17 O ( 0.01991 -0.00681 -0.04979 ) - 18 O ( -0.01488 0.00040 0.02022 ) - 19 O ( 0.01488 -0.00040 -0.02022 ) - 20 H ( -0.00104 0.00156 -0.00600 ) - 21 H ( 0.00104 -0.00156 0.00600 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.973719E-01 - |F|/nion = 0.463676E-02 - max|Fatom|= 0.540517E-01 ( 2.779eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00208 0.02918 -0.00220 ) - ( 0.04765 -0.02151 -0.00149 ) - ( 0.00169 0.00030 0.02385 ) - =================================================== - |S| = 0.64555E-01 - pressure = 0.894E-04 au - = 0.263E-01 Mbar - = 0.263E+01 GPa - = 0.260E+05 atm - - - dE/da = -0.00350 - dE/db = -0.02175 - dE/dc = 0.02386 - dE/dalpha = 0.02313 - dE/dbeta = -0.00919 - dE/dgamma = -0.31722 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311149E+01 - main loop : 0.157483E+02 - epilogue : 0.370579E-01 - total : 0.188969E+02 - cputime/step: 0.218727E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.117853E+00 0.163685E-02 - dot products : 0.227371E+01 0.315793E-01 - geodesic : 0.201478E+01 0.279831E-01 - ffm_dgemm : 0.396399E+00 0.550554E-02 - fmf_dgemm : 0.152015E+01 0.211132E-01 - m_diagonalize : 0.376453E-01 0.522852E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258516E+00 0.359050E-02 - local pseudopotentials : 0.500822E-02 0.695586E-04 - non-local pseudopotentials : 0.288938E+01 0.401303E-01 - hartree potentials : 0.967860E-02 0.134425E-03 - ion-ion interaction : 0.216726E+01 0.301009E-01 - structure factors : 0.105078E+00 0.145942E-02 - phase factors : 0.562668E-04 0.781483E-06 - masking and packing : 0.396344E+00 0.550478E-02 - queue fft : 0.339873E+01 0.472046E-01 - queue fft (serial) : 0.184970E+01 0.256903E-01 - queue fft (message passing): 0.129240E+01 0.179499E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:13:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 114 -208.86151644 -4.1D-03 0.51055 0.11003 0.00045 0.00339 8580.5 - ok - - Forcing step in negative mode 1 eval=-3.6D+00 grad= 1.9D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-2.0D+00 grad= 3.9D-02 step=-1.9D-02 - Forcing step in negative mode 3 eval=-1.5D+00 grad= 1.8D-03 step=-9.0D-03 - Taking step in negative mode 4 eval=-2.2D-02 grad=-1.7D-03 step= 7.7D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:13:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974561877679 48.00000000000001 2.5438122321475021E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.242 0.589 > - a2=< -0.106 11.021 0.106 > - a3=< -1.286 0.448 9.679 > - reciprocal: b1=< 0.935 0.008 0.124 > - b2=< 0.023 0.571 -0.023 > - b3=< -0.057 -0.007 0.642 > - lattice: a= 6.677 b= 11.022 c= 9.775 - alpha= 86.754 beta= 92.593 gamma= 92.578 - omega= 716.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63371122 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:13:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088254833E+03 -0.15302E-02 0.32683E+00 - - 10 steepest descent iterations performed - 20 -0.2088284678E+03 -0.18567E-04 0.86815E-04 - 30 -0.2088285081E+03 -0.26245E-06 0.13361E-05 - 40 -0.2088285088E+03 -0.73227E-08 0.18570E-07 - 50 -0.2088285088E+03 -0.69829E-09 0.46737E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088285088E+03 ( -0.99442E+01/ion) - total orbital energy: 0.2325586852E+02 ( 0.48450E+00/electron) - hartree energy : 0.4514663132E+02 ( 0.94055E+00/electron) - exc-corr energy : -0.5278378083E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2024069745E+03 ( -0.96384E+01/ion) - - kinetic (planewave) : 0.1492111960E+03 ( 0.31086E+01/electron) - V_local (planewave) : -0.1438229715E+03 ( -0.29963E+01/electron) - V_nl (planewave) : -0.4172609214E+01 ( -0.86929E-01/electron) - V_Coul (planewave) : 0.9029326265E+02 ( 0.18811E+01/electron) - V_xc. (planewave) : -0.6825300942E+02 ( -0.14219E+01/electron) - Virial Coefficient : -0.8441412632E+00 - - orbital energies: - 0.6108739E+00 ( 16.623eV) - 0.6020303E+00 ( 16.382eV) - 0.6018349E+00 ( 16.377eV) - 0.5680076E+00 ( 15.456eV) - 0.5675463E+00 ( 15.444eV) - 0.5595882E+00 ( 15.227eV) - 0.5283305E+00 ( 14.377eV) - 0.5160264E+00 ( 14.042eV) - 0.4973204E+00 ( 13.533eV) - 0.4903180E+00 ( 13.342eV) - 0.4754086E+00 ( 12.937eV) - 0.4712651E+00 ( 12.824eV) - 0.4608233E+00 ( 12.540eV) - 0.4498740E+00 ( 12.242eV) - 0.4422009E+00 ( 12.033eV) - 0.4314674E+00 ( 11.741eV) - 0.4165172E+00 ( 11.334eV) - 0.4126798E+00 ( 11.230eV) - 0.3937311E+00 ( 10.714eV) - 0.3607884E+00 ( 9.818eV) - 0.3424071E+00 ( 9.317eV) - 0.3421140E+00 ( 9.309eV) - 0.3280708E+00 ( 8.927eV) - 0.3238722E+00 ( 8.813eV) - 0.3077174E+00 ( 8.373eV) - 0.3053242E+00 ( 8.308eV) - 0.2885099E+00 ( 7.851eV) - 0.2846302E+00 ( 7.745eV) - 0.2655531E+00 ( 7.226eV) - 0.2413916E+00 ( 6.569eV) - 0.2200103E+00 ( 5.987eV) - 0.2083898E+00 ( 5.671eV) - 0.1813447E+00 ( 4.935eV) - 0.1812565E+00 ( 4.932eV) - 0.1744477E+00 ( 4.747eV) - 0.1324501E+00 ( 3.604eV) - -0.6347648E-01 ( -1.727eV) - -0.7917057E-01 ( -2.154eV) - -0.1319632E+00 ( -3.591eV) - -0.1446756E+00 ( -3.937eV) - -0.1483541E+00 ( -4.037eV) - -0.1694373E+00 ( -4.611eV) - -0.1772197E+00 ( -4.822eV) - -0.2314094E+00 ( -6.297eV) - -0.2404383E+00 ( -6.543eV) - -0.2727050E+00 ( -7.421eV) - -0.3008330E+00 ( -8.186eV) - -0.3965049E+00 ( -10.790eV) - - Total PSPW energy : -0.2088285088E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312033E+01 - main loop : 0.167220E+02 - epilogue : 0.372679E-01 - total : 0.198796E+02 - cputime/step: 0.147983E+00 ( 113 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.138730E+00 0.122770E-02 - dot products : 0.326074E+01 0.288561E-01 - geodesic : 0.286957E+01 0.253944E-01 - ffm_dgemm : 0.712163E+00 0.630233E-02 - fmf_dgemm : 0.230644E+01 0.204110E-01 - m_diagonalize : 0.540693E-01 0.478489E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.403695E+00 0.357252E-02 - local pseudopotentials : 0.571012E-03 0.505321E-05 - non-local pseudopotentials : 0.409097E+01 0.362033E-01 - hartree potentials : 0.147510E-01 0.130539E-03 - ion-ion interaction : 0.149701E+01 0.132478E-01 - structure factors : 0.123876E+00 0.109625E-02 - phase factors : 0.638962E-04 0.565453E-06 - masking and packing : 0.558167E+00 0.493953E-02 - queue fft : 0.529327E+01 0.468431E-01 - queue fft (serial) : 0.288669E+01 0.255459E-01 - queue fft (message passing): 0.199913E+01 0.176914E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:00 2011 <<< - Line search: - step= 1.00 grad=-1.9D-02 hess= 5.2D-02 energy= -208.828509 mode=bracket - new step= 0.18 predicted energy= -208.863306 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979028513997 48.00000000000001 2.0971486003418249E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.226 0.597 > - a2=< -0.097 11.006 0.106 > - a3=< -1.287 0.385 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.020 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.007 c= 9.780 - alpha= 87.130 beta= 92.513 gamma= 92.391 - omega= 716.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63397743 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088372967E+03 -0.10209E-02 0.21936E+00 - - 10 steepest descent iterations performed - 20 -0.2088392680E+03 -0.12677E-04 0.57099E-04 - 30 -0.2088392955E+03 -0.20072E-06 0.10513E-05 - 40 -0.2088392961E+03 -0.61816E-08 0.18673E-07 - 50 -0.2088392961E+03 -0.54119E-09 0.39756E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088392961E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2327748292E+02 ( 0.48495E+00/electron) - hartree energy : 0.4549212450E+02 ( 0.94775E+00/electron) - exc-corr energy : -0.5278960212E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020969836E+03 ( -0.96237E+01/ion) - - kinetic (planewave) : 0.1491837946E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1444469682E+03 ( -0.30093E+01/electron) - V_nl (planewave) : -0.4181661256E+01 ( -0.87118E-01/electron) - V_Coul (planewave) : 0.9098424899E+02 ( 0.18955E+01/electron) - V_xc. (planewave) : -0.6826193117E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8439677514E+00 - - orbital energies: - 0.6098373E+00 ( 16.595eV) - 0.6086318E+00 ( 16.562eV) - 0.6077882E+00 ( 16.539eV) - 0.5749853E+00 ( 15.646eV) - 0.5677786E+00 ( 15.450eV) - 0.5580471E+00 ( 15.185eV) - 0.5280744E+00 ( 14.370eV) - 0.5152770E+00 ( 14.022eV) - 0.4938571E+00 ( 13.439eV) - 0.4918362E+00 ( 13.384eV) - 0.4775499E+00 ( 12.995eV) - 0.4691421E+00 ( 12.766eV) - 0.4586079E+00 ( 12.479eV) - 0.4490027E+00 ( 12.218eV) - 0.4485949E+00 ( 12.207eV) - 0.4385886E+00 ( 11.935eV) - 0.4180615E+00 ( 11.376eV) - 0.4161003E+00 ( 11.323eV) - 0.3907371E+00 ( 10.633eV) - 0.3620855E+00 ( 9.853eV) - 0.3522992E+00 ( 9.587eV) - 0.3393335E+00 ( 9.234eV) - 0.3322560E+00 ( 9.041eV) - 0.3211744E+00 ( 8.740eV) - 0.3044784E+00 ( 8.285eV) - 0.3034925E+00 ( 8.259eV) - 0.2903904E+00 ( 7.902eV) - 0.2847796E+00 ( 7.749eV) - 0.2636321E+00 ( 7.174eV) - 0.2354419E+00 ( 6.407eV) - 0.2166962E+00 ( 5.897eV) - 0.2077561E+00 ( 5.653eV) - 0.1802220E+00 ( 4.904eV) - 0.1766758E+00 ( 4.808eV) - 0.1706828E+00 ( 4.645eV) - 0.1260191E+00 ( 3.429eV) - -0.5998899E-01 ( -1.632eV) - -0.7386064E-01 ( -2.010eV) - -0.1236902E+00 ( -3.366eV) - -0.1390946E+00 ( -3.785eV) - -0.1488228E+00 ( -4.050eV) - -0.1760273E+00 ( -4.790eV) - -0.1778160E+00 ( -4.839eV) - -0.2239309E+00 ( -6.094eV) - -0.2472044E+00 ( -6.727eV) - -0.2755822E+00 ( -7.499eV) - -0.3013824E+00 ( -8.201eV) - -0.4037716E+00 ( -10.987eV) - - Total PSPW energy : -0.2088392961E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312453E+01 - main loop : 0.166618E+02 - epilogue : 0.376689E-01 - total : 0.198240E+02 - cputime/step: 0.147450E+00 ( 113 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.138700E+00 0.122743E-02 - dot products : 0.317364E+01 0.280854E-01 - geodesic : 0.290691E+01 0.257249E-01 - ffm_dgemm : 0.726631E+00 0.643036E-02 - fmf_dgemm : 0.236277E+01 0.209095E-01 - m_diagonalize : 0.551920E-01 0.488425E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.405275E+00 0.358650E-02 - local pseudopotentials : 0.687122E-03 0.608073E-05 - non-local pseudopotentials : 0.394124E+01 0.348782E-01 - hartree potentials : 0.142200E-01 0.125841E-03 - ion-ion interaction : 0.150027E+01 0.132767E-01 - structure factors : 0.121690E+00 0.107690E-02 - phase factors : 0.543594E-04 0.481057E-06 - masking and packing : 0.587363E+00 0.519791E-02 - queue fft : 0.538370E+01 0.476434E-01 - queue fft (serial) : 0.290838E+01 0.257379E-01 - queue fft (message passing): 0.206670E+01 0.182894E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:20 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.193 beta= 92.500 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402490 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088576814E+03 -0.33295E-04 0.62738E-02 - 20 -0.2088577448E+03 -0.59203E-06 0.19211E-05 - 30 -0.2088577459E+03 -0.89868E-08 0.27796E-07 - 40 -0.2088577459E+03 -0.76290E-09 0.54416E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088577459E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327953932E+02 ( 0.48499E+00/electron) - hartree energy : 0.4558432594E+02 ( 0.94967E+00/electron) - exc-corr energy : -0.5279475016E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020271544E+03 ( -0.96203E+01/ion) - - kinetic (planewave) : 0.1492323776E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446469034E+03 ( -0.30135E+01/electron) - V_nl (planewave) : -0.4205641549E+01 ( -0.87618E-01/electron) - V_Coul (planewave) : 0.9116865189E+02 ( 0.18993E+01/electron) - V_xc. (planewave) : -0.6826894523E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440047683E+00 - - orbital energies: - 0.6103517E+00 ( 16.609eV) - 0.6099182E+00 ( 16.597eV) - 0.6088123E+00 ( 16.567eV) - 0.5756032E+00 ( 15.663eV) - 0.5678655E+00 ( 15.453eV) - 0.5570964E+00 ( 15.159eV) - 0.5281945E+00 ( 14.373eV) - 0.5149050E+00 ( 14.011eV) - 0.4940947E+00 ( 13.445eV) - 0.4925030E+00 ( 13.402eV) - 0.4781334E+00 ( 13.011eV) - 0.4684132E+00 ( 12.746eV) - 0.4581654E+00 ( 12.467eV) - 0.4504551E+00 ( 12.258eV) - 0.4483501E+00 ( 12.200eV) - 0.4390387E+00 ( 11.947eV) - 0.4187200E+00 ( 11.394eV) - 0.4159827E+00 ( 11.320eV) - 0.3902485E+00 ( 10.619eV) - 0.3623741E+00 ( 9.861eV) - 0.3540467E+00 ( 9.634eV) - 0.3386748E+00 ( 9.216eV) - 0.3328096E+00 ( 9.056eV) - 0.3204300E+00 ( 8.719eV) - 0.3036432E+00 ( 8.263eV) - 0.3031858E+00 ( 8.250eV) - 0.2906716E+00 ( 7.910eV) - 0.2847601E+00 ( 7.749eV) - 0.2633194E+00 ( 7.165eV) - 0.2345487E+00 ( 6.382eV) - 0.2159366E+00 ( 5.876eV) - 0.2074467E+00 ( 5.645eV) - 0.1809362E+00 ( 4.924eV) - 0.1754357E+00 ( 4.774eV) - 0.1689654E+00 ( 4.598eV) - 0.1245785E+00 ( 3.390eV) - -0.5905197E-01 ( -1.607eV) - -0.7284263E-01 ( -1.982eV) - -0.1221620E+00 ( -3.324eV) - -0.1378524E+00 ( -3.751eV) - -0.1478067E+00 ( -4.022eV) - -0.1764016E+00 ( -4.800eV) - -0.1790336E+00 ( -4.872eV) - -0.2226461E+00 ( -6.059eV) - -0.2484868E+00 ( -6.762eV) - -0.2760022E+00 ( -7.510eV) - -0.3014531E+00 ( -8.203eV) - -0.4051060E+00 ( -11.024eV) - - Total PSPW energy : -0.2088577459E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311165E+01 - main loop : 0.130787E+02 - epilogue : 0.408452E-01 - total : 0.162312E+02 - cputime/step: 0.150330E+00 ( 87 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.106290E+00 0.122173E-02 - dot products : 0.252290E+01 0.289988E-01 - geodesic : 0.246195E+01 0.282982E-01 - ffm_dgemm : 0.457801E+00 0.526208E-02 - fmf_dgemm : 0.183789E+01 0.211251E-01 - m_diagonalize : 0.435073E-01 0.500084E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.310743E+00 0.357176E-02 - local pseudopotentials : 0.567913E-03 0.652774E-05 - non-local pseudopotentials : 0.318013E+01 0.365532E-01 - hartree potentials : 0.124326E-01 0.142903E-03 - ion-ion interaction : 0.119769E+01 0.137665E-01 - structure factors : 0.971518E-01 0.111669E-02 - phase factors : 0.650883E-04 0.748141E-06 - masking and packing : 0.419348E+00 0.482010E-02 - queue fft : 0.402908E+01 0.463113E-01 - queue fft (serial) : 0.220807E+01 0.253801E-01 - queue fft (message passing): 0.150376E+01 0.172845E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:36 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.221 0.599 > - a2=< -0.094 11.001 0.106 > - a3=< -1.288 0.367 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.572 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.002 c= 9.781 - alpha= 87.236 beta= 92.491 gamma= 92.338 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63405691 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088604922E+03 -0.14542E-04 0.27495E-02 - 20 -0.2088605203E+03 -0.26766E-06 0.84706E-06 - 30 -0.2088605208E+03 -0.44070E-08 0.13709E-07 - 40 -0.2088605208E+03 -0.80850E-09 0.20895E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:14:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088605208E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2328301143E+02 ( 0.48506E+00/electron) - hartree energy : 0.4564046112E+02 ( 0.95084E+00/electron) - exc-corr energy : -0.5279622295E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2019778787E+03 ( -0.96180E+01/ion) - - kinetic (planewave) : 0.1492442524E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1447598191E+03 ( -0.30158E+01/electron) - V_nl (planewave) : -0.4211313701E+01 ( -0.87736E-01/electron) - V_Coul (planewave) : 0.9128092223E+02 ( 0.19017E+01/electron) - V_xc. (planewave) : -0.6827103047E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439939157E+00 - - orbital energies: - 0.6117122E+00 ( 16.646eV) - 0.6101637E+00 ( 16.604eV) - 0.6096814E+00 ( 16.590eV) - 0.5761500E+00 ( 15.678eV) - 0.5681184E+00 ( 15.459eV) - 0.5568143E+00 ( 15.152eV) - 0.5282553E+00 ( 14.375eV) - 0.5149799E+00 ( 14.013eV) - 0.4942711E+00 ( 13.450eV) - 0.4927963E+00 ( 13.410eV) - 0.4786384E+00 ( 13.025eV) - 0.4678424E+00 ( 12.731eV) - 0.4579472E+00 ( 12.461eV) - 0.4515000E+00 ( 12.286eV) - 0.4481576E+00 ( 12.195eV) - 0.4393737E+00 ( 11.956eV) - 0.4192732E+00 ( 11.409eV) - 0.4158291E+00 ( 11.315eV) - 0.3898305E+00 ( 10.608eV) - 0.3625189E+00 ( 9.865eV) - 0.3550821E+00 ( 9.662eV) - 0.3382861E+00 ( 9.205eV) - 0.3331894E+00 ( 9.067eV) - 0.3200064E+00 ( 8.708eV) - 0.3032465E+00 ( 8.252eV) - 0.3030027E+00 ( 8.245eV) - 0.2907384E+00 ( 7.911eV) - 0.2847425E+00 ( 7.748eV) - 0.2631230E+00 ( 7.160eV) - 0.2338227E+00 ( 6.363eV) - 0.2154981E+00 ( 5.864eV) - 0.2073742E+00 ( 5.643eV) - 0.1814323E+00 ( 4.937eV) - 0.1747541E+00 ( 4.755eV) - 0.1677941E+00 ( 4.566eV) - 0.1236808E+00 ( 3.366eV) - -0.5842185E-01 ( -1.590eV) - -0.7217891E-01 ( -1.964eV) - -0.1212800E+00 ( -3.300eV) - -0.1370874E+00 ( -3.730eV) - -0.1471056E+00 ( -4.003eV) - -0.1767652E+00 ( -4.810eV) - -0.1798752E+00 ( -4.895eV) - -0.2219073E+00 ( -6.038eV) - -0.2494410E+00 ( -6.788eV) - -0.2763767E+00 ( -7.521eV) - -0.3015964E+00 ( -8.207eV) - -0.4060855E+00 ( -11.050eV) - - Total PSPW energy : -0.2088605208E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314781E+01 - main loop : 0.123907E+02 - epilogue : 0.415590E-01 - total : 0.155800E+02 - cputime/step: 0.149285E+00 ( 83 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100430E+00 0.121000E-02 - dot products : 0.240174E+01 0.289366E-01 - geodesic : 0.226845E+01 0.273307E-01 - ffm_dgemm : 0.433514E+00 0.522306E-02 - fmf_dgemm : 0.167805E+01 0.202175E-01 - m_diagonalize : 0.409372E-01 0.493219E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296060E+00 0.356699E-02 - local pseudopotentials : 0.737906E-03 0.889043E-05 - non-local pseudopotentials : 0.301397E+01 0.363129E-01 - hartree potentials : 0.117581E-01 0.141664E-03 - ion-ion interaction : 0.119356E+01 0.143803E-01 - structure factors : 0.955245E-01 0.115090E-02 - phase factors : 0.548363E-04 0.660678E-06 - masking and packing : 0.396921E+00 0.478218E-02 - queue fft : 0.381314E+01 0.459415E-01 - queue fft (serial) : 0.210734E+01 0.253897E-01 - queue fft (message passing): 0.140471E+01 0.169242E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:14:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:14:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995569114476 48.00000000000000 4.4308855244423739E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.193 beta= 92.500 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402490 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:14:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088577898E+03 -0.11539E-04 0.24494E-02 - 20 -0.2088578122E+03 -0.20761E-06 0.66565E-06 - 30 -0.2088578126E+03 -0.33214E-08 0.10085E-07 - 40 -0.2088578126E+03 -0.83678E-09 0.12034E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088578126E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328038162E+02 ( 0.48501E+00/electron) - hartree energy : 0.4559373217E+02 ( 0.94987E+00/electron) - exc-corr energy : -0.5279497047E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020187614E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1492334789E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446648779E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4206413947E+01 ( -0.87634E-01/electron) - V_Coul (planewave) : 0.9118746433E+02 ( 0.18997E+01/electron) - V_xc. (planewave) : -0.6826926978E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440002753E+00 - - orbital energies: - 0.6103598E+00 ( 16.609eV) - 0.6099393E+00 ( 16.597eV) - 0.6087890E+00 ( 16.566eV) - 0.5756271E+00 ( 15.664eV) - 0.5678517E+00 ( 15.452eV) - 0.5570954E+00 ( 15.159eV) - 0.5281834E+00 ( 14.373eV) - 0.5150661E+00 ( 14.016eV) - 0.4941030E+00 ( 13.445eV) - 0.4925228E+00 ( 13.402eV) - 0.4780989E+00 ( 13.010eV) - 0.4684125E+00 ( 12.746eV) - 0.4581991E+00 ( 12.468eV) - 0.4504013E+00 ( 12.256eV) - 0.4482831E+00 ( 12.199eV) - 0.4390471E+00 ( 11.947eV) - 0.4188050E+00 ( 11.396eV) - 0.4159660E+00 ( 11.319eV) - 0.3902812E+00 ( 10.620eV) - 0.3623476E+00 ( 9.860eV) - 0.3540459E+00 ( 9.634eV) - 0.3386480E+00 ( 9.215eV) - 0.3328103E+00 ( 9.056eV) - 0.3204373E+00 ( 8.720eV) - 0.3036610E+00 ( 8.263eV) - 0.3031989E+00 ( 8.251eV) - 0.2907012E+00 ( 7.910eV) - 0.2847518E+00 ( 7.749eV) - 0.2633233E+00 ( 7.165eV) - 0.2344803E+00 ( 6.381eV) - 0.2158854E+00 ( 5.875eV) - 0.2074611E+00 ( 5.645eV) - 0.1809705E+00 ( 4.924eV) - 0.1754768E+00 ( 4.775eV) - 0.1690341E+00 ( 4.600eV) - 0.1246451E+00 ( 3.392eV) - -0.5911971E-01 ( -1.609eV) - -0.7281431E-01 ( -1.981eV) - -0.1221425E+00 ( -3.324eV) - -0.1378208E+00 ( -3.750eV) - -0.1477852E+00 ( -4.021eV) - -0.1763658E+00 ( -4.799eV) - -0.1790190E+00 ( -4.871eV) - -0.2226491E+00 ( -6.059eV) - -0.2485111E+00 ( -6.762eV) - -0.2760432E+00 ( -7.512eV) - -0.3013870E+00 ( -8.201eV) - -0.4050620E+00 ( -11.022eV) - - Total PSPW energy : -0.2088578126E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312414E+01 - main loop : 0.118120E+02 - epilogue : 0.411460E-01 - total : 0.149773E+02 - cputime/step: 0.151436E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.972688E-01 0.124704E-02 - dot products : 0.217945E+01 0.279417E-01 - geodesic : 0.211113E+01 0.270658E-01 - ffm_dgemm : 0.426507E+00 0.546804E-02 - fmf_dgemm : 0.169176E+01 0.216892E-01 - m_diagonalize : 0.402951E-01 0.516604E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279463E+00 0.358286E-02 - local pseudopotentials : 0.727177E-03 0.932278E-05 - non-local pseudopotentials : 0.282542E+01 0.362233E-01 - hartree potentials : 0.108583E-01 0.139209E-03 - ion-ion interaction : 0.120761E+01 0.154822E-01 - structure factors : 0.924375E-01 0.118510E-02 - phase factors : 0.538826E-04 0.690803E-06 - masking and packing : 0.396883E+00 0.508825E-02 - queue fft : 0.365819E+01 0.468998E-01 - queue fft (serial) : 0.199154E+01 0.255326E-01 - queue fft (message passing): 0.138780E+01 0.177923E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.193 beta= 92.500 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402489 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088579133E+03 -0.74593E-06 0.18347E-03 - 20 -0.2088579148E+03 -0.14672E-07 0.51672E-07 - 30 -0.2088579148E+03 -0.69844E-09 0.58077E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088579148E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2328202765E+02 ( 0.48504E+00/electron) - hartree energy : 0.4561257981E+02 ( 0.95026E+00/electron) - exc-corr energy : -0.5279539693E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020018646E+03 ( -0.96191E+01/ion) - - kinetic (planewave) : 0.1492355931E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1447009388E+03 ( -0.30146E+01/electron) - V_nl (planewave) : -0.4207887405E+01 ( -0.87664E-01/electron) - V_Coul (planewave) : 0.9122515961E+02 ( 0.19005E+01/electron) - V_xc. (planewave) : -0.6826989886E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439914557E+00 - - orbital energies: - 0.6104385E+00 ( 16.611eV) - 0.6099211E+00 ( 16.597eV) - 0.6087444E+00 ( 16.565eV) - 0.5756741E+00 ( 15.665eV) - 0.5678239E+00 ( 15.451eV) - 0.5570921E+00 ( 15.159eV) - 0.5281616E+00 ( 14.372eV) - 0.5153883E+00 ( 14.025eV) - 0.4941215E+00 ( 13.446eV) - 0.4925626E+00 ( 13.403eV) - 0.4780290E+00 ( 13.008eV) - 0.4684108E+00 ( 12.746eV) - 0.4582659E+00 ( 12.470eV) - 0.4502935E+00 ( 12.253eV) - 0.4481515E+00 ( 12.195eV) - 0.4390617E+00 ( 11.948eV) - 0.4189752E+00 ( 11.401eV) - 0.4159320E+00 ( 11.318eV) - 0.3903454E+00 ( 10.622eV) - 0.3622952E+00 ( 9.859eV) - 0.3540444E+00 ( 9.634eV) - 0.3385942E+00 ( 9.214eV) - 0.3328114E+00 ( 9.056eV) - 0.3204523E+00 ( 8.720eV) - 0.3036949E+00 ( 8.264eV) - 0.3032249E+00 ( 8.251eV) - 0.2907590E+00 ( 7.912eV) - 0.2847348E+00 ( 7.748eV) - 0.2633305E+00 ( 7.166eV) - 0.2343421E+00 ( 6.377eV) - 0.2157819E+00 ( 5.872eV) - 0.2074887E+00 ( 5.646eV) - 0.1810387E+00 ( 4.926eV) - 0.1755579E+00 ( 4.777eV) - 0.1691708E+00 ( 4.603eV) - 0.1247779E+00 ( 3.395eV) - -0.5925387E-01 ( -1.612eV) - -0.7275767E-01 ( -1.980eV) - -0.1221047E+00 ( -3.323eV) - -0.1377598E+00 ( -3.749eV) - -0.1477430E+00 ( -4.020eV) - -0.1762945E+00 ( -4.797eV) - -0.1789902E+00 ( -4.871eV) - -0.2226561E+00 ( -6.059eV) - -0.2485602E+00 ( -6.764eV) - -0.2761280E+00 ( -7.514eV) - -0.3012561E+00 ( -8.198eV) - -0.4049748E+00 ( -11.020eV) - - Total PSPW energy : -0.2088579148E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313683E+01 - main loop : 0.943443E+01 - epilogue : 0.397291E-01 - total : 0.126110E+02 - cputime/step: 0.152168E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.766618E-01 0.123648E-02 - dot products : 0.179003E+01 0.288715E-01 - geodesic : 0.175758E+01 0.283480E-01 - ffm_dgemm : 0.337054E+00 0.543636E-02 - fmf_dgemm : 0.133915E+01 0.215992E-01 - m_diagonalize : 0.314775E-01 0.507701E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.221732E+00 0.357632E-02 - local pseudopotentials : 0.590801E-03 0.952905E-05 - non-local pseudopotentials : 0.226727E+01 0.365689E-01 - hartree potentials : 0.882220E-02 0.142294E-03 - ion-ion interaction : 0.898651E+00 0.144944E-01 - structure factors : 0.716913E-01 0.115631E-02 - phase factors : 0.629425E-04 0.101520E-05 - masking and packing : 0.310200E+00 0.500323E-02 - queue fft : 0.289021E+01 0.466163E-01 - queue fft (serial) : 0.157742E+01 0.254423E-01 - queue fft (message passing): 0.108917E+01 0.175672E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:20 2011 <<< -warning: line search wanted E= -208.863306 found E= -208.839296 Giving up search, set alpha= 0.02 - - -------- - Step 115 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18007376 5.08796863 3.37128131 - 2 Si 14.0000 4.08389856 6.06416583 7.02173031 - 3 Si 14.0000 1.13825773 9.88898180 4.32664050 - 4 Si 14.0000 4.12571459 1.26315266 6.06637111 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79791702 8.00804761 8.89783918 - 7 Mg 12.0000 4.46605531 3.14408686 1.49517244 - 8 O 8.0000 0.60964546 8.31119488 1.84662719 - 9 O 8.0000 4.65432686 2.84093959 8.54638443 - 10 O 8.0000 3.51979559 6.92993678 4.06245035 - 11 O 8.0000 1.74417673 4.22219769 6.33056127 - 12 O 8.0000 1.57209537 4.49955916 0.52840789 - 13 O 8.0000 3.69187695 6.65257531 9.86460373 - 14 O 8.0000 1.85217068 1.44895206 2.59411673 - 15 O 8.0000 3.41180165 9.70318240 7.79889488 - 16 O 8.0000 4.77069051 10.55415365 3.72008923 - 17 O 8.0000 0.49328181 0.59798081 6.67292239 - 18 O 8.0000 0.03995698 7.52260197 5.79957963 - 19 O 8.0000 5.22401534 3.62953249 4.59343199 - 20 H 1.0000 4.91178253 7.40673508 2.69624627 - 21 H 1.0000 0.35218979 3.74539938 7.69676535 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.372 9.689 > - a= 6.677 b= 11.003 c= 9.781 - alpha= 87.204 beta= 92.498 gamma= 92.354 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.372 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.204 beta= 92.498 gamma= 92.354 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63403288 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088619362E+03 -0.13648E-05 0.33147E-03 - 20 -0.2088619386E+03 -0.21085E-07 0.86275E-07 - 30 -0.2088619387E+03 -0.32517E-09 0.10997E-08 - 40 -0.2088619387E+03 -0.35175E-09 0.16724E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088619387E+03 ( -0.99458E+01/ion) - total orbital energy: 0.2327977685E+02 ( 0.48500E+00/electron) - hartree energy : 0.4560124188E+02 ( 0.95003E+00/electron) - exc-corr energy : -0.5279577756E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020150393E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492443467E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1446842568E+03 ( -0.30143E+01/electron) - V_nl (planewave) : -0.4212453605E+01 ( -0.87759E-01/electron) - V_Coul (planewave) : 0.9120248376E+02 ( 0.19001E+01/electron) - V_xc. (planewave) : -0.6827034317E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440156873E+00 - - orbital energies: - 0.6107844E+00 ( 16.620eV) - 0.6100168E+00 ( 16.600eV) - 0.6090511E+00 ( 16.573eV) - 0.5757270E+00 ( 15.666eV) - 0.5680164E+00 ( 15.457eV) - 0.5568960E+00 ( 15.154eV) - 0.5281516E+00 ( 14.372eV) - 0.5149090E+00 ( 14.011eV) - 0.4941459E+00 ( 13.447eV) - 0.4925662E+00 ( 13.404eV) - 0.4782872E+00 ( 13.015eV) - 0.4681881E+00 ( 12.740eV) - 0.4581221E+00 ( 12.466eV) - 0.4507421E+00 ( 12.265eV) - 0.4482821E+00 ( 12.198eV) - 0.4389529E+00 ( 11.945eV) - 0.4188946E+00 ( 11.399eV) - 0.4159608E+00 ( 11.319eV) - 0.3901516E+00 ( 10.617eV) - 0.3623331E+00 ( 9.860eV) - 0.3542929E+00 ( 9.641eV) - 0.3384474E+00 ( 9.210eV) - 0.3328076E+00 ( 9.056eV) - 0.3203523E+00 ( 8.717eV) - 0.3034994E+00 ( 8.259eV) - 0.3030908E+00 ( 8.248eV) - 0.2906641E+00 ( 7.909eV) - 0.2847713E+00 ( 7.749eV) - 0.2633101E+00 ( 7.165eV) - 0.2343419E+00 ( 6.377eV) - 0.2158026E+00 ( 5.872eV) - 0.2074471E+00 ( 5.645eV) - 0.1810566E+00 ( 4.927eV) - 0.1751928E+00 ( 4.767eV) - 0.1686952E+00 ( 4.590eV) - 0.1243096E+00 ( 3.383eV) - -0.5888486E-01 ( -1.602eV) - -0.7266135E-01 ( -1.977eV) - -0.1219417E+00 ( -3.318eV) - -0.1376031E+00 ( -3.744eV) - -0.1475893E+00 ( -4.016eV) - -0.1764555E+00 ( -4.802eV) - -0.1792205E+00 ( -4.877eV) - -0.2224339E+00 ( -6.053eV) - -0.2487120E+00 ( -6.768eV) - -0.2760978E+00 ( -7.513eV) - -0.3014507E+00 ( -8.203eV) - -0.4053220E+00 ( -11.029eV) - - Total PSPW energy : -0.2088619387E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00696 0.00183 -0.00880 ) - 2 Si ( -0.00696 -0.00183 0.00880 ) - 3 Si ( 0.00379 0.00014 -0.00530 ) - 4 Si ( -0.00379 -0.00014 0.00530 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00314 0.00284 -0.00394 ) - 7 Mg ( 0.00314 -0.00284 0.00394 ) - 8 O ( 0.01388 0.00632 -0.00235 ) - 9 O ( -0.01388 -0.00632 0.00235 ) - 10 O ( 0.00073 0.00540 0.01183 ) - 11 O ( -0.00073 -0.00540 -0.01183 ) - 12 O ( -0.00381 0.00100 0.01914 ) - 13 O ( 0.00381 -0.00100 -0.01914 ) - 14 O ( -0.00486 0.00070 0.00470 ) - 15 O ( 0.00486 -0.00070 -0.00470 ) - 16 O ( -0.02037 0.00450 0.04810 ) - 17 O ( 0.02037 -0.00450 -0.04810 ) - 18 O ( -0.01573 -0.00188 0.01998 ) - 19 O ( 0.01573 0.00188 -0.01998 ) - 20 H ( -0.00099 0.00149 -0.00579 ) - 21 H ( 0.00099 -0.00149 0.00579 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.946260E-01 - |F|/nion = 0.450600E-02 - max|Fatom|= 0.524320E-01 ( 2.696eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( -0.00083 0.02893 -0.00291 ) - ( 0.04715 -0.02148 -0.00159 ) - ( 0.00057 0.00019 0.02285 ) - =================================================== - |S| = 0.63686E-01 - pressure = 0.180E-03 au - = 0.528E-01 Mbar - = 0.528E+01 GPa - = 0.522E+05 atm - - - dE/da = -0.00235 - dE/db = -0.02173 - dE/dc = 0.02296 - dE/dalpha = 0.02408 - dE/dbeta = -0.00103 - dE/dgamma = -0.31444 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313166E+01 - main loop : 0.155929E+02 - epilogue : 0.375540E-01 - total : 0.187622E+02 - cputime/step: 0.219619E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.113327E+00 0.159616E-02 - dot products : 0.228172E+01 0.321369E-01 - geodesic : 0.197676E+01 0.278417E-01 - ffm_dgemm : 0.386028E+00 0.543701E-02 - fmf_dgemm : 0.148125E+01 0.208627E-01 - m_diagonalize : 0.367057E-01 0.516982E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.253837E+00 0.357517E-02 - local pseudopotentials : 0.499487E-02 0.703503E-04 - non-local pseudopotentials : 0.294475E+01 0.414753E-01 - hartree potentials : 0.101562E-01 0.143044E-03 - ion-ion interaction : 0.215099E+01 0.302956E-01 - structure factors : 0.106455E+00 0.149937E-02 - phase factors : 0.600815E-04 0.846218E-06 - masking and packing : 0.357980E+00 0.504197E-02 - queue fft : 0.325452E+01 0.458383E-01 - queue fft (serial) : 0.179891E+01 0.253368E-01 - queue fft (message passing): 0.120150E+01 0.169226E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 115 -208.86193868 -4.2D-04 0.49396 0.10633 0.00026 0.00178 8698.4 - ok ok - - Forcing step in negative mode 1 eval=-3.6D+00 grad= 2.2D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-2.1D+00 grad= 4.6D-02 step=-2.2D-02 - Forcing step in negative mode 3 eval=-1.5D+00 grad=-6.2D-04 step= 9.0D-03 - Taking step in negative mode 4 eval=-2.2D-02 grad=-1.6D-03 step= 7.5D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978706877192 47.99999999999999 2.1293122807719556E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.245 0.607 > - a2=< -0.105 11.021 0.106 > - a3=< -1.286 0.448 9.680 > - reciprocal: b1=< 0.934 0.008 0.124 > - b2=< 0.023 0.571 -0.023 > - b3=< -0.059 -0.007 0.642 > - lattice: a= 6.679 b= 11.022 c= 9.775 - alpha= 86.755 beta= 92.444 gamma= 92.594 - omega= 717.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63383898 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088517080E+03 -0.66340E-04 0.10607E-01 - 20 -0.2088518294E+03 -0.11215E-05 0.37313E-05 - 30 -0.2088518316E+03 -0.15747E-07 0.52082E-07 - 40 -0.2088518316E+03 -0.97114E-09 0.74166E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:15:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088518316E+03 ( -0.99453E+01/ion) - total orbital energy: 0.2321511326E+02 ( 0.48365E+00/electron) - hartree energy : 0.4548513570E+02 ( 0.94761E+00/electron) - exc-corr energy : -0.5278905658E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020537689E+03 ( -0.96216E+01/ion) - - kinetic (planewave) : 0.1491961983E+03 ( 0.31083E+01/electron) - V_local (planewave) : -0.1444942059E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.4196134177E+01 ( -0.87419E-01/electron) - V_Coul (planewave) : 0.9097027140E+02 ( 0.18952E+01/electron) - V_xc. (planewave) : -0.6826101636E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8443987614E+00 - - orbital energies: - 0.6086785E+00 ( 16.563eV) - 0.6078616E+00 ( 16.541eV) - 0.6066135E+00 ( 16.507eV) - 0.5742239E+00 ( 15.626eV) - 0.5668260E+00 ( 15.424eV) - 0.5570369E+00 ( 15.158eV) - 0.5272999E+00 ( 14.349eV) - 0.5145021E+00 ( 14.000eV) - 0.4941498E+00 ( 13.447eV) - 0.4915451E+00 ( 13.376eV) - 0.4761025E+00 ( 12.956eV) - 0.4684722E+00 ( 12.748eV) - 0.4566343E+00 ( 12.426eV) - 0.4488708E+00 ( 12.214eV) - 0.4480637E+00 ( 12.193eV) - 0.4380299E+00 ( 11.919eV) - 0.4177408E+00 ( 11.367eV) - 0.4156914E+00 ( 11.312eV) - 0.3903667E+00 ( 10.623eV) - 0.3611916E+00 ( 9.829eV) - 0.3513887E+00 ( 9.562eV) - 0.3385474E+00 ( 9.212eV) - 0.3315423E+00 ( 9.022eV) - 0.3204381E+00 ( 8.720eV) - 0.3040505E+00 ( 8.274eV) - 0.3032016E+00 ( 8.251eV) - 0.2893022E+00 ( 7.872eV) - 0.2836073E+00 ( 7.717eV) - 0.2624966E+00 ( 7.143eV) - 0.2352776E+00 ( 6.402eV) - 0.2157129E+00 ( 5.870eV) - 0.2073435E+00 ( 5.642eV) - 0.1798383E+00 ( 4.894eV) - 0.1761779E+00 ( 4.794eV) - 0.1698741E+00 ( 4.623eV) - 0.1258909E+00 ( 3.426eV) - -0.6051305E-01 ( -1.647eV) - -0.7417393E-01 ( -2.018eV) - -0.1238624E+00 ( -3.370eV) - -0.1395766E+00 ( -3.798eV) - -0.1499724E+00 ( -4.081eV) - -0.1771984E+00 ( -4.822eV) - -0.1785493E+00 ( -4.859eV) - -0.2240369E+00 ( -6.096eV) - -0.2473742E+00 ( -6.731eV) - -0.2759895E+00 ( -7.510eV) - -0.3017577E+00 ( -8.211eV) - -0.4040300E+00 ( -10.994eV) - - Total PSPW energy : -0.2088518316E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312347E+01 - main loop : 0.127551E+02 - epilogue : 0.366240E-01 - total : 0.159152E+02 - cputime/step: 0.150060E+00 ( 85 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.107898E+00 0.126939E-02 - dot products : 0.238854E+01 0.281005E-01 - geodesic : 0.241480E+01 0.284094E-01 - ffm_dgemm : 0.491816E+00 0.578607E-02 - fmf_dgemm : 0.187187E+01 0.220220E-01 - m_diagonalize : 0.459569E-01 0.540669E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304746E+00 0.358524E-02 - local pseudopotentials : 0.570059E-03 0.670657E-05 - non-local pseudopotentials : 0.292750E+01 0.344412E-01 - hartree potentials : 0.115030E-01 0.135329E-03 - ion-ion interaction : 0.120382E+01 0.141626E-01 - structure factors : 0.940044E-01 0.110593E-02 - phase factors : 0.560284E-04 0.659157E-06 - masking and packing : 0.453147E+00 0.533114E-02 - queue fft : 0.403159E+01 0.474305E-01 - queue fft (serial) : 0.218795E+01 0.257406E-01 - queue fft (message passing): 0.154371E+01 0.181612E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:15:54 2011 <<< - Line search: - step= 1.00 grad=-5.1D-03 hess= 1.5D-02 energy= -208.851832 mode=bracket - new step= 0.17 predicted energy= -208.862364 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:15:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979601892747 48.00000000000001 2.0398107253072340E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.226 0.600 > - a2=< -0.097 11.006 0.106 > - a3=< -1.287 0.385 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.020 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.007 c= 9.780 - alpha= 87.129 beta= 92.488 gamma= 92.394 - omega= 716.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63399793 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:15:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088378346E+03 -0.44419E-04 0.73499E-02 - 20 -0.2088379161E+03 -0.77302E-06 0.25171E-05 - 30 -0.2088379176E+03 -0.10904E-07 0.34335E-07 - 40 -0.2088379176E+03 -0.99926E-09 0.50803E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088379176E+03 ( -0.99447E+01/ion) - total orbital energy: 0.2327285956E+02 ( 0.48485E+00/electron) - hartree energy : 0.4556143324E+02 ( 0.94920E+00/electron) - exc-corr energy : -0.5279010162E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020219918E+03 ( -0.96201E+01/ion) - - kinetic (planewave) : 0.1491800507E+03 ( 0.31079E+01/electron) - V_local (planewave) : -0.1445873706E+03 ( -0.30122E+01/electron) - V_nl (planewave) : -0.4179937623E+01 ( -0.87082E-01/electron) - V_Coul (planewave) : 0.9112286648E+02 ( 0.18984E+01/electron) - V_xc. (planewave) : -0.6826274946E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8439948274E+00 - - orbital energies: - 0.6104970E+00 ( 16.613eV) - 0.6095040E+00 ( 16.586eV) - 0.6087974E+00 ( 16.566eV) - 0.5758147E+00 ( 15.669eV) - 0.5678122E+00 ( 15.451eV) - 0.5577224E+00 ( 15.177eV) - 0.5280873E+00 ( 14.370eV) - 0.5152530E+00 ( 14.021eV) - 0.4939455E+00 ( 13.441eV) - 0.4921744E+00 ( 13.393eV) - 0.4779342E+00 ( 13.005eV) - 0.4684281E+00 ( 12.747eV) - 0.4579513E+00 ( 12.462eV) - 0.4502585E+00 ( 12.252eV) - 0.4483742E+00 ( 12.201eV) - 0.4394183E+00 ( 11.957eV) - 0.4187477E+00 ( 11.395eV) - 0.4158147E+00 ( 11.315eV) - 0.3900390E+00 ( 10.614eV) - 0.3622793E+00 ( 9.858eV) - 0.3537298E+00 ( 9.626eV) - 0.3388427E+00 ( 9.220eV) - 0.3328866E+00 ( 9.058eV) - 0.3204781E+00 ( 8.721eV) - 0.3039246E+00 ( 8.270eV) - 0.3032321E+00 ( 8.251eV) - 0.2903845E+00 ( 7.902eV) - 0.2845509E+00 ( 7.743eV) - 0.2630856E+00 ( 7.159eV) - 0.2343929E+00 ( 6.378eV) - 0.2159723E+00 ( 5.877eV) - 0.2075550E+00 ( 5.648eV) - 0.1808981E+00 ( 4.923eV) - 0.1757753E+00 ( 4.783eV) - 0.1688330E+00 ( 4.594eV) - 0.1247927E+00 ( 3.396eV) - -0.5927713E-01 ( -1.613eV) - -0.7301436E-01 ( -1.987eV) - -0.1224103E+00 ( -3.331eV) - -0.1382080E+00 ( -3.761eV) - -0.1482217E+00 ( -4.033eV) - -0.1767676E+00 ( -4.810eV) - -0.1792495E+00 ( -4.878eV) - -0.2228792E+00 ( -6.065eV) - -0.2486046E+00 ( -6.765eV) - -0.2761813E+00 ( -7.515eV) - -0.3016979E+00 ( -8.210eV) - -0.4052458E+00 ( -11.027eV) - - Total PSPW energy : -0.2088379176E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312096E+01 - main loop : 0.129263E+02 - epilogue : 0.402911E-01 - total : 0.160876E+02 - cputime/step: 0.150306E+00 ( 86 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.104171E+00 0.121129E-02 - dot products : 0.243086E+01 0.282658E-01 - geodesic : 0.237016E+01 0.275599E-01 - ffm_dgemm : 0.459751E+00 0.534595E-02 - fmf_dgemm : 0.186605E+01 0.216983E-01 - m_diagonalize : 0.437703E-01 0.508957E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.307847E+00 0.357961E-02 - local pseudopotentials : 0.653982E-03 0.760444E-05 - non-local pseudopotentials : 0.312929E+01 0.363871E-01 - hartree potentials : 0.120006E-01 0.139541E-03 - ion-ion interaction : 0.119902E+01 0.139421E-01 - structure factors : 0.973241E-01 0.113168E-02 - phase factors : 0.562668E-04 0.654265E-06 - masking and packing : 0.428797E+00 0.498601E-02 - queue fft : 0.404047E+01 0.469823E-01 - queue fft (serial) : 0.220204E+01 0.256052E-01 - queue fft (message passing): 0.152523E+01 0.177352E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.287 0.376 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.185 beta= 92.495 gamma= 92.364 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402405 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088575584E+03 -0.16701E-05 0.20391E-03 - 20 -0.2088575615E+03 -0.25061E-07 0.92451E-07 - 30 -0.2088575616E+03 -0.35833E-09 0.11594E-08 - 40 -0.2088575616E+03 -0.24002E-09 0.11447E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088575616E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327766760E+02 ( 0.48495E+00/electron) - hartree energy : 0.4559264088E+02 ( 0.94985E+00/electron) - exc-corr energy : -0.5279474185E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020167952E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492315913E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446649653E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4205291523E+01 ( -0.87610E-01/electron) - V_Coul (planewave) : 0.9118528176E+02 ( 0.18997E+01/electron) - V_xc. (planewave) : -0.6826894868E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440164888E+00 - - orbital energies: - 0.6105349E+00 ( 16.614eV) - 0.6098924E+00 ( 16.596eV) - 0.6089206E+00 ( 16.570eV) - 0.5756908E+00 ( 15.665eV) - 0.5678595E+00 ( 15.452eV) - 0.5570366E+00 ( 15.158eV) - 0.5281787E+00 ( 14.373eV) - 0.5148917E+00 ( 14.011eV) - 0.4941191E+00 ( 13.446eV) - 0.4925361E+00 ( 13.403eV) - 0.4781599E+00 ( 13.011eV) - 0.4683111E+00 ( 12.743eV) - 0.4580456E+00 ( 12.464eV) - 0.4505911E+00 ( 12.261eV) - 0.4483323E+00 ( 12.200eV) - 0.4391171E+00 ( 11.949eV) - 0.4187923E+00 ( 11.396eV) - 0.4159380E+00 ( 11.318eV) - 0.3901530E+00 ( 10.617eV) - 0.3623817E+00 ( 9.861eV) - 0.3541992E+00 ( 9.638eV) - 0.3386060E+00 ( 9.214eV) - 0.3328734E+00 ( 9.058eV) - 0.3203247E+00 ( 8.717eV) - 0.3035696E+00 ( 8.261eV) - 0.3031483E+00 ( 8.249eV) - 0.2906466E+00 ( 7.909eV) - 0.2847067E+00 ( 7.747eV) - 0.2632329E+00 ( 7.163eV) - 0.2344190E+00 ( 6.379eV) - 0.2158302E+00 ( 5.873eV) - 0.2074092E+00 ( 5.644eV) - 0.1810093E+00 ( 4.926eV) - 0.1753142E+00 ( 4.771eV) - 0.1687198E+00 ( 4.591eV) - 0.1244178E+00 ( 3.386eV) - -0.5897522E-01 ( -1.605eV) - -0.7274779E-01 ( -1.980eV) - -0.1220153E+00 ( -3.320eV) - -0.1377573E+00 ( -3.749eV) - -0.1477495E+00 ( -4.021eV) - -0.1765278E+00 ( -4.804eV) - -0.1792214E+00 ( -4.877eV) - -0.2225295E+00 ( -6.055eV) - -0.2486665E+00 ( -6.767eV) - -0.2760836E+00 ( -7.513eV) - -0.3015047E+00 ( -8.204eV) - -0.4052966E+00 ( -11.029eV) - - Total PSPW energy : -0.2088575616E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312363E+01 - main loop : 0.112134E+02 - epilogue : 0.408289E-01 - total : 0.143779E+02 - cputime/step: 0.153608E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.894518E-01 0.122537E-02 - dot products : 0.212290E+01 0.290808E-01 - geodesic : 0.203207E+01 0.278366E-01 - ffm_dgemm : 0.381334E+00 0.522375E-02 - fmf_dgemm : 0.153209E+01 0.209876E-01 - m_diagonalize : 0.362103E-01 0.496031E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.261075E+00 0.357636E-02 - local pseudopotentials : 0.573874E-03 0.786128E-05 - non-local pseudopotentials : 0.273315E+01 0.374404E-01 - hartree potentials : 0.105140E-01 0.144028E-03 - ion-ion interaction : 0.119398E+01 0.163560E-01 - structure factors : 0.910845E-01 0.124773E-02 - phase factors : 0.600815E-04 0.823034E-06 - masking and packing : 0.354571E+00 0.485714E-02 - queue fft : 0.338155E+01 0.463226E-01 - queue fft (serial) : 0.185548E+01 0.254175E-01 - queue fft (message passing): 0.126349E+01 0.173081E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:25 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.222 0.598 > - a2=< -0.095 11.002 0.106 > - a3=< -1.288 0.369 9.689 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.003 c= 9.781 - alpha= 87.223 beta= 92.500 gamma= 92.344 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63404177 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088617217E+03 -0.60289E-06 0.79688E-04 - 20 -0.2088617228E+03 -0.10087E-07 0.33051E-07 - 30 -0.2088617228E+03 -0.89021E-09 0.45671E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088617228E+03 ( -0.99458E+01/ion) - total orbital energy: 0.2328272146E+02 ( 0.48506E+00/electron) - hartree energy : 0.4560581308E+02 ( 0.95012E+00/electron) - exc-corr energy : -0.5279595187E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020132715E+03 ( -0.96197E+01/ion) - - kinetic (planewave) : 0.1492451446E+03 ( 0.31093E+01/electron) - V_local (planewave) : -0.1446909368E+03 ( -0.30144E+01/electron) - V_nl (planewave) : -0.4212520321E+01 ( -0.87761E-01/electron) - V_Coul (planewave) : 0.9121162617E+02 ( 0.19002E+01/electron) - V_xc. (planewave) : -0.6827059220E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8439967912E+00 - - orbital energies: - 0.6109028E+00 ( 16.624eV) - 0.6100865E+00 ( 16.601eV) - 0.6091498E+00 ( 16.576eV) - 0.5757830E+00 ( 15.668eV) - 0.5680538E+00 ( 15.458eV) - 0.5569281E+00 ( 15.155eV) - 0.5282011E+00 ( 14.373eV) - 0.5149418E+00 ( 14.012eV) - 0.4941546E+00 ( 13.447eV) - 0.4926089E+00 ( 13.405eV) - 0.4783740E+00 ( 13.017eV) - 0.4681775E+00 ( 12.740eV) - 0.4581824E+00 ( 12.468eV) - 0.4508546E+00 ( 12.268eV) - 0.4482568E+00 ( 12.198eV) - 0.4390219E+00 ( 11.946eV) - 0.4189512E+00 ( 11.400eV) - 0.4159640E+00 ( 11.319eV) - 0.3901402E+00 ( 10.616eV) - 0.3623872E+00 ( 9.861eV) - 0.3544063E+00 ( 9.644eV) - 0.3384574E+00 ( 9.210eV) - 0.3328709E+00 ( 9.058eV) - 0.3203461E+00 ( 8.717eV) - 0.3034882E+00 ( 8.258eV) - 0.3030977E+00 ( 8.248eV) - 0.2907159E+00 ( 7.911eV) - 0.2848164E+00 ( 7.750eV) - 0.2633342E+00 ( 7.166eV) - 0.2342991E+00 ( 6.376eV) - 0.2158084E+00 ( 5.872eV) - 0.2074614E+00 ( 5.645eV) - 0.1811100E+00 ( 4.928eV) - 0.1751698E+00 ( 4.767eV) - 0.1686424E+00 ( 4.589eV) - 0.1242633E+00 ( 3.381eV) - -0.5881099E-01 ( -1.600eV) - -0.7259524E-01 ( -1.975eV) - -0.1218647E+00 ( -3.316eV) - -0.1375264E+00 ( -3.742eV) - -0.1474923E+00 ( -4.014eV) - -0.1764283E+00 ( -4.801eV) - -0.1792527E+00 ( -4.878eV) - -0.2223702E+00 ( -6.051eV) - -0.2487714E+00 ( -6.769eV) - -0.2761079E+00 ( -7.513eV) - -0.3014447E+00 ( -8.203eV) - -0.4053821E+00 ( -11.031eV) - - Total PSPW energy : -0.2088617228E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315095E+01 - main loop : 0.908740E+01 - epilogue : 0.387630E-01 - total : 0.122771E+02 - cputime/step: 0.151457E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.746853E-01 0.124476E-02 - dot products : 0.174041E+01 0.290069E-01 - geodesic : 0.165472E+01 0.275787E-01 - ffm_dgemm : 0.326133E+00 0.543556E-02 - fmf_dgemm : 0.125117E+01 0.208528E-01 - m_diagonalize : 0.314636E-01 0.524394E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.214146E+00 0.356910E-02 - local pseudopotentials : 0.625134E-03 0.104189E-04 - non-local pseudopotentials : 0.218794E+01 0.364657E-01 - hartree potentials : 0.841856E-02 0.140309E-03 - ion-ion interaction : 0.900492E+00 0.150082E-01 - structure factors : 0.711763E-01 0.118627E-02 - phase factors : 0.479221E-04 0.798702E-06 - masking and packing : 0.302602E+00 0.504336E-02 - queue fft : 0.277935E+01 0.463224E-01 - queue fft (serial) : 0.152779E+01 0.254632E-01 - queue fft (message passing): 0.103518E+01 0.172530E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995585813908 48.00000000000000 4.4141860918500697E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.287 0.376 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.185 beta= 92.497 gamma= 92.364 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402283 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088575715E+03 -0.47890E-06 0.68516E-04 - 20 -0.2088575724E+03 -0.76266E-08 0.24814E-07 - 30 -0.2088575724E+03 -0.94524E-09 0.28487E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:16:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088575724E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327807188E+02 ( 0.48496E+00/electron) - hartree energy : 0.4559502061E+02 ( 0.94990E+00/electron) - exc-corr energy : -0.5279481236E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020148624E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492319494E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446694209E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4205446739E+01 ( -0.87613E-01/electron) - V_Coul (planewave) : 0.9119004122E+02 ( 0.18998E+01/electron) - V_xc. (planewave) : -0.6826905107E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440141540E+00 - - orbital energies: - 0.6105414E+00 ( 16.614eV) - 0.6098963E+00 ( 16.596eV) - 0.6089188E+00 ( 16.570eV) - 0.5757002E+00 ( 15.666eV) - 0.5678609E+00 ( 15.452eV) - 0.5570386E+00 ( 15.158eV) - 0.5281811E+00 ( 14.373eV) - 0.5149169E+00 ( 14.012eV) - 0.4941221E+00 ( 13.446eV) - 0.4925421E+00 ( 13.403eV) - 0.4781541E+00 ( 13.011eV) - 0.4683181E+00 ( 12.744eV) - 0.4580559E+00 ( 12.464eV) - 0.4505877E+00 ( 12.261eV) - 0.4483232E+00 ( 12.200eV) - 0.4391212E+00 ( 11.949eV) - 0.4188109E+00 ( 11.397eV) - 0.4159386E+00 ( 11.318eV) - 0.3901585E+00 ( 10.617eV) - 0.3623845E+00 ( 9.861eV) - 0.3541988E+00 ( 9.638eV) - 0.3386018E+00 ( 9.214eV) - 0.3328719E+00 ( 9.058eV) - 0.3203380E+00 ( 8.717eV) - 0.3035803E+00 ( 8.261eV) - 0.3031519E+00 ( 8.249eV) - 0.2906516E+00 ( 7.909eV) - 0.2847063E+00 ( 7.747eV) - 0.2632385E+00 ( 7.163eV) - 0.2344118E+00 ( 6.379eV) - 0.2158220E+00 ( 5.873eV) - 0.2074168E+00 ( 5.644eV) - 0.1810149E+00 ( 4.926eV) - 0.1753293E+00 ( 4.771eV) - 0.1687308E+00 ( 4.591eV) - 0.1244323E+00 ( 3.386eV) - -0.5898427E-01 ( -1.605eV) - -0.7274482E-01 ( -1.980eV) - -0.1220112E+00 ( -3.320eV) - -0.1377508E+00 ( -3.748eV) - -0.1477441E+00 ( -4.020eV) - -0.1765144E+00 ( -4.803eV) - -0.1792205E+00 ( -4.877eV) - -0.2225250E+00 ( -6.055eV) - -0.2486616E+00 ( -6.766eV) - -0.2760967E+00 ( -7.513eV) - -0.3014878E+00 ( -8.204eV) - -0.4052911E+00 ( -11.029eV) - - Total PSPW energy : -0.2088575724E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316497E+01 - main loop : 0.855041E+01 - epilogue : 0.412819E-01 - total : 0.117567E+02 - cputime/step: 0.152686E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.684528E-01 0.122237E-02 - dot products : 0.158106E+01 0.282332E-01 - geodesic : 0.147298E+01 0.263033E-01 - ffm_dgemm : 0.306737E+00 0.547744E-02 - fmf_dgemm : 0.121401E+01 0.216788E-01 - m_diagonalize : 0.300803E-01 0.537149E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.199737E+00 0.356672E-02 - local pseudopotentials : 0.564098E-03 0.100732E-04 - non-local pseudopotentials : 0.210178E+01 0.375318E-01 - hartree potentials : 0.823998E-02 0.147143E-03 - ion-ion interaction : 0.904212E+00 0.161466E-01 - structure factors : 0.695217E-01 0.124146E-02 - phase factors : 0.512600E-04 0.915357E-06 - masking and packing : 0.265443E+00 0.474005E-02 - queue fft : 0.258468E+01 0.461550E-01 - queue fft (serial) : 0.142169E+01 0.253874E-01 - queue fft (message passing): 0.952433E+00 0.170077E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:16:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:16:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.224 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.287 0.376 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.185 beta= 92.500 gamma= 92.364 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402038 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:16:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088575928E+03 -0.26267E-07 0.59734E-05 - 20 -0.2088575929E+03 -0.44496E-09 0.18390E-08 - 30 -0.2088575929E+03 -0.39900E-09 0.20675E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088575929E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327890153E+02 ( 0.48498E+00/electron) - hartree energy : 0.4559980543E+02 ( 0.95000E+00/electron) - exc-corr energy : -0.5279496007E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020109930E+03 ( -0.96196E+01/ion) - - kinetic (planewave) : 0.1492327024E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446783688E+03 ( -0.30141E+01/electron) - V_nl (planewave) : -0.4205778786E+01 ( -0.87620E-01/electron) - V_Coul (planewave) : 0.9119961086E+02 ( 0.19000E+01/electron) - V_xc. (planewave) : -0.6826926412E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440093816E+00 - - orbital energies: - 0.6105575E+00 ( 16.614eV) - 0.6099021E+00 ( 16.596eV) - 0.6089162E+00 ( 16.570eV) - 0.5757191E+00 ( 15.666eV) - 0.5678641E+00 ( 15.452eV) - 0.5570425E+00 ( 15.158eV) - 0.5281868E+00 ( 14.373eV) - 0.5149673E+00 ( 14.013eV) - 0.4941285E+00 ( 13.446eV) - 0.4925545E+00 ( 13.403eV) - 0.4781429E+00 ( 13.011eV) - 0.4683326E+00 ( 12.744eV) - 0.4580767E+00 ( 12.465eV) - 0.4505809E+00 ( 12.261eV) - 0.4483052E+00 ( 12.199eV) - 0.4391295E+00 ( 11.949eV) - 0.4188485E+00 ( 11.398eV) - 0.4159400E+00 ( 11.318eV) - 0.3901693E+00 ( 10.617eV) - 0.3623910E+00 ( 9.861eV) - 0.3541983E+00 ( 9.638eV) - 0.3385938E+00 ( 9.214eV) - 0.3328694E+00 ( 9.058eV) - 0.3203650E+00 ( 8.718eV) - 0.3036015E+00 ( 8.261eV) - 0.3031592E+00 ( 8.249eV) - 0.2906617E+00 ( 7.909eV) - 0.2847057E+00 ( 7.747eV) - 0.2632496E+00 ( 7.163eV) - 0.2343971E+00 ( 6.378eV) - 0.2158052E+00 ( 5.872eV) - 0.2074317E+00 ( 5.645eV) - 0.1810264E+00 ( 4.926eV) - 0.1753599E+00 ( 4.772eV) - 0.1687531E+00 ( 4.592eV) - 0.1244614E+00 ( 3.387eV) - -0.5900161E-01 ( -1.606eV) - -0.7273819E-01 ( -1.979eV) - -0.1220040E+00 ( -3.320eV) - -0.1377372E+00 ( -3.748eV) - -0.1477330E+00 ( -4.020eV) - -0.1764870E+00 ( -4.802eV) - -0.1792179E+00 ( -4.877eV) - -0.2225163E+00 ( -6.055eV) - -0.2486516E+00 ( -6.766eV) - -0.2761228E+00 ( -7.514eV) - -0.3014540E+00 ( -8.203eV) - -0.4052797E+00 ( -11.028eV) - - Total PSPW energy : -0.2088575929E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317219E+01 - main loop : 0.776766E+01 - epilogue : 0.359881E-01 - total : 0.109758E+02 - cputime/step: 0.155353E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.618412E-01 0.123682E-02 - dot products : 0.145145E+01 0.290290E-01 - geodesic : 0.136511E+01 0.273022E-01 - ffm_dgemm : 0.258976E+00 0.517953E-02 - fmf_dgemm : 0.103255E+01 0.206510E-01 - m_diagonalize : 0.246890E-01 0.493779E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178225E+00 0.356451E-02 - local pseudopotentials : 0.660896E-03 0.132179E-04 - non-local pseudopotentials : 0.188761E+01 0.377523E-01 - hartree potentials : 0.737858E-02 0.147572E-03 - ion-ion interaction : 0.897845E+00 0.179569E-01 - structure factors : 0.656440E-01 0.131288E-02 - phase factors : 0.510216E-04 0.102043E-05 - masking and packing : 0.239961E+00 0.479921E-02 - queue fft : 0.230236E+01 0.460472E-01 - queue fft (serial) : 0.126622E+01 0.253243E-01 - queue fft (message passing): 0.853012E+00 0.170602E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:00 2011 <<< -warning: line search wanted E= -208.862364 found E= -208.837918 Giving up search, set alpha= 0.02 - - -------- - Step 116 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18025880 5.08862924 3.37101266 - 2 Si 14.0000 4.08353630 6.06500826 7.02199628 - 3 Si 14.0000 1.13826238 9.88993468 4.32627566 - 4 Si 14.0000 4.12553272 1.26370283 6.06673327 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.79749593 8.00944868 8.89753511 - 7 Mg 12.0000 4.46629917 3.14418883 1.49547383 - 8 O 8.0000 0.60967899 8.31169479 1.84665471 - 9 O 8.0000 4.65411611 2.84194272 8.54635422 - 10 O 8.0000 3.51991235 6.93054880 4.06250857 - 11 O 8.0000 1.74388275 4.22308871 6.33050037 - 12 O 8.0000 1.57203929 4.49957651 0.52843173 - 13 O 8.0000 3.69175581 6.65406099 9.86457720 - 14 O 8.0000 1.85224600 1.44935172 2.59374226 - 15 O 8.0000 3.41154909 9.70428579 7.79926667 - 16 O 8.0000 4.77057266 10.55509346 3.72059723 - 17 O 8.0000 0.49322244 0.59854404 6.67241170 - 18 O 8.0000 0.03974338 7.52393067 5.79942252 - 19 O 8.0000 5.22405171 3.62970684 4.59358641 - 20 H 1.0000 4.91160853 7.40714243 2.69590804 - 21 H 1.0000 0.35218656 3.74649508 7.69710089 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - a= 6.677 b= 11.004 c= 9.781 - alpha= 87.195 beta= 92.496 gamma= 92.359 - omega= 716.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.223 0.598 > - a2=< -0.095 11.003 0.106 > - a3=< -1.288 0.374 9.688 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.004 c= 9.781 - alpha= 87.195 beta= 92.496 gamma= 92.359 - omega= 716.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63402845 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088574542E+03 -0.38799E-07 0.94072E-05 - 20 -0.2088574543E+03 -0.64666E-09 0.25252E-08 - 30 -0.2088574543E+03 -0.41749E-09 0.26966E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088574543E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2327914172E+02 ( 0.48498E+00/electron) - hartree energy : 0.4559492170E+02 ( 0.94989E+00/electron) - exc-corr energy : -0.5279482878E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020159187E+03 ( -0.96198E+01/ion) - - kinetic (planewave) : 0.1492319886E+03 ( 0.31090E+01/electron) - V_local (planewave) : -0.1446682910E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4205326136E+01 ( -0.87611E-01/electron) - V_Coul (planewave) : 0.9118984340E+02 ( 0.18998E+01/electron) - V_xc. (planewave) : -0.6826907313E+02 ( -0.14223E+01/electron) - Virial Coefficient : -0.8440070260E+00 - - orbital energies: - 0.6105940E+00 ( 16.615eV) - 0.6099267E+00 ( 16.597eV) - 0.6089693E+00 ( 16.571eV) - 0.5757188E+00 ( 15.666eV) - 0.5678782E+00 ( 15.453eV) - 0.5570526E+00 ( 15.158eV) - 0.5282033E+00 ( 14.373eV) - 0.5149079E+00 ( 14.011eV) - 0.4941230E+00 ( 13.446eV) - 0.4925575E+00 ( 13.403eV) - 0.4782026E+00 ( 13.013eV) - 0.4683057E+00 ( 12.743eV) - 0.4580760E+00 ( 12.465eV) - 0.4506474E+00 ( 12.263eV) - 0.4483195E+00 ( 12.199eV) - 0.4391521E+00 ( 11.950eV) - 0.4188205E+00 ( 11.397eV) - 0.4159399E+00 ( 11.318eV) - 0.3901474E+00 ( 10.617eV) - 0.3624086E+00 ( 9.862eV) - 0.3542561E+00 ( 9.640eV) - 0.3386108E+00 ( 9.214eV) - 0.3329048E+00 ( 9.059eV) - 0.3203218E+00 ( 8.716eV) - 0.3035644E+00 ( 8.260eV) - 0.3031520E+00 ( 8.249eV) - 0.2906725E+00 ( 7.910eV) - 0.2847293E+00 ( 7.748eV) - 0.2632450E+00 ( 7.163eV) - 0.2343976E+00 ( 6.378eV) - 0.2158332E+00 ( 5.873eV) - 0.2074166E+00 ( 5.644eV) - 0.1810362E+00 ( 4.926eV) - 0.1753030E+00 ( 4.770eV) - 0.1686938E+00 ( 4.590eV) - 0.1243951E+00 ( 3.385eV) - -0.5893868E-01 ( -1.604eV) - -0.7271525E-01 ( -1.979eV) - -0.1219767E+00 ( -3.319eV) - -0.1377188E+00 ( -3.748eV) - -0.1477010E+00 ( -4.019eV) - -0.1765141E+00 ( -4.803eV) - -0.1792375E+00 ( -4.877eV) - -0.2224974E+00 ( -6.055eV) - -0.2486962E+00 ( -6.767eV) - -0.2760886E+00 ( -7.513eV) - -0.3015013E+00 ( -8.204eV) - -0.4053263E+00 ( -11.030eV) - - Total PSPW energy : -0.2088574543E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00695 0.00198 -0.00873 ) - 2 Si ( -0.00695 -0.00198 0.00873 ) - 3 Si ( 0.00294 -0.00062 -0.00472 ) - 4 Si ( -0.00294 0.00062 0.00472 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00322 0.00284 -0.00388 ) - 7 Mg ( 0.00322 -0.00284 0.00388 ) - 8 O ( 0.01207 0.00458 -0.00113 ) - 9 O ( -0.01207 -0.00458 0.00113 ) - 10 O ( -0.00013 0.00474 0.01224 ) - 11 O ( 0.00013 -0.00474 -0.01224 ) - 12 O ( -0.00891 -0.00371 0.02253 ) - 13 O ( 0.00891 0.00371 -0.02253 ) - 14 O ( -0.00512 0.00048 0.00508 ) - 15 O ( 0.00512 -0.00048 -0.00508 ) - 16 O ( -0.01542 0.00895 0.04434 ) - 17 O ( 0.01542 -0.00895 -0.04434 ) - 18 O ( -0.01083 0.00254 0.01659 ) - 19 O ( 0.01083 -0.00254 -0.01659 ) - 20 H ( -0.00154 0.00100 -0.00532 ) - 21 H ( 0.00154 -0.00100 0.00532 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.883310E-01 - |F|/nion = 0.420624E-02 - max|Fatom|= 0.477916E-01 ( 2.458eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00007 0.02958 -0.00363 ) - ( 0.04806 -0.02086 -0.00213 ) - ( -0.00040 -0.00024 0.02276 ) - =================================================== - |S| = 0.64468E-01 - pressure = 0.658E-03 au - = 0.194E+00 Mbar - = 0.194E+02 GPa - = 0.191E+06 atm - - - dE/da = -0.00157 - dE/db = -0.02112 - dE/dc = 0.02295 - dE/dalpha = 0.02959 - dE/dbeta = 0.00606 - dE/dgamma = -0.32096 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315055E+01 - main loop : 0.123420E+02 - epilogue : 0.365450E-01 - total : 0.155291E+02 - cputime/step: 0.246841E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.931036E-01 0.186207E-02 - dot products : 0.156528E+01 0.313056E-01 - geodesic : 0.126775E+01 0.253549E-01 - ffm_dgemm : 0.267286E+00 0.534572E-02 - fmf_dgemm : 0.105351E+01 0.210701E-01 - m_diagonalize : 0.255640E-01 0.511279E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.179481E+00 0.358962E-02 - local pseudopotentials : 0.559807E-02 0.111961E-03 - non-local pseudopotentials : 0.214244E+01 0.428487E-01 - hartree potentials : 0.696111E-02 0.139222E-03 - ion-ion interaction : 0.186852E+01 0.373704E-01 - structure factors : 0.820491E-01 0.164098E-02 - phase factors : 0.531673E-04 0.106335E-05 - masking and packing : 0.280943E+00 0.561886E-02 - queue fft : 0.236590E+01 0.473180E-01 - queue fft (serial) : 0.128293E+01 0.256586E-01 - queue fft (message passing): 0.904035E+00 0.180807E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:15 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 116 -208.85745430 4.5D-03 0.45278 0.10069 0.00020 0.00158 8795.4 - ok ok - - Forcing step in negative mode 1 eval=-1.8D+04 grad=-1.2D-01 step= 9.0D-03 - Taking step in negative mode 2 eval=-1.6D+01 grad=-3.5D-01 step= 2.2D-02 - Taking step in negative mode 3 eval=-4.1D+00 grad= 3.9D-02 step=-9.6D-03 - Taking step in negative mode 4 eval=-3.4D+00 grad= 6.8D-02 step=-2.0D-02 - Forcing step in negative mode 5 eval=-2.1D+00 grad=-4.2D-03 step= 9.0D-03 - Taking step in negative mode 6 eval=-1.9D-01 grad=-2.3D-03 step= 1.2D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.226 0.600 > - a2=< -0.097 11.006 0.106 > - a3=< -1.287 0.376 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.007 c= 9.779 - alpha= 87.181 beta= 92.485 gamma= 92.393 - omega= 716.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63396375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088595472E+03 -0.12714E-03 0.22738E-01 - 20 -0.2088597941E+03 -0.25114E-05 0.82679E-05 - 30 -0.2088597990E+03 -0.46460E-07 0.13070E-06 - 40 -0.2088597991E+03 -0.11037E-08 0.26855E-08 - 50 -0.2088597991E+03 -0.90779E-09 0.44149E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088597991E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2327697639E+02 ( 0.48494E+00/electron) - hartree energy : 0.4547861721E+02 ( 0.94747E+00/electron) - exc-corr energy : -0.5278945875E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2021299919E+03 ( -0.96252E+01/ion) - - kinetic (planewave) : 0.1492048677E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1444239052E+03 ( -0.30088E+01/electron) - V_nl (planewave) : -0.4199928116E+01 ( -0.87499E-01/electron) - V_Coul (planewave) : 0.9095723441E+02 ( 0.18949E+01/electron) - V_xc. (planewave) : -0.6826129238E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8439931837E+00 - - orbital energies: - 0.6107389E+00 ( 16.619eV) - 0.6082270E+00 ( 16.551eV) - 0.6050759E+00 ( 16.465eV) - 0.5756614E+00 ( 15.665eV) - 0.5664142E+00 ( 15.413eV) - 0.5557735E+00 ( 15.123eV) - 0.5272232E+00 ( 14.347eV) - 0.5151296E+00 ( 14.018eV) - 0.4937384E+00 ( 13.435eV) - 0.4918488E+00 ( 13.384eV) - 0.4776141E+00 ( 12.997eV) - 0.4691467E+00 ( 12.766eV) - 0.4590858E+00 ( 12.492eV) - 0.4489493E+00 ( 12.217eV) - 0.4484688E+00 ( 12.204eV) - 0.4368334E+00 ( 11.887eV) - 0.4183424E+00 ( 11.384eV) - 0.4159977E+00 ( 11.320eV) - 0.3906724E+00 ( 10.631eV) - 0.3615700E+00 ( 9.839eV) - 0.3518384E+00 ( 9.574eV) - 0.3391240E+00 ( 9.228eV) - 0.3319689E+00 ( 9.033eV) - 0.3229778E+00 ( 8.789eV) - 0.3042772E+00 ( 8.280eV) - 0.3036696E+00 ( 8.263eV) - 0.2906929E+00 ( 7.910eV) - 0.2850010E+00 ( 7.755eV) - 0.2636414E+00 ( 7.174eV) - 0.2367607E+00 ( 6.443eV) - 0.2161949E+00 ( 5.883eV) - 0.2074851E+00 ( 5.646eV) - 0.1797315E+00 ( 4.891eV) - 0.1780672E+00 ( 4.845eV) - 0.1722835E+00 ( 4.688eV) - 0.1268163E+00 ( 3.451eV) - -0.6020689E-01 ( -1.638eV) - -0.7613064E-01 ( -2.072eV) - -0.1238058E+00 ( -3.369eV) - -0.1390560E+00 ( -3.784eV) - -0.1484451E+00 ( -4.039eV) - -0.1754231E+00 ( -4.774eV) - -0.1767333E+00 ( -4.809eV) - -0.2243811E+00 ( -6.106eV) - -0.2456037E+00 ( -6.683eV) - -0.2758804E+00 ( -7.507eV) - -0.3004075E+00 ( -8.175eV) - -0.4024802E+00 ( -10.952eV) - - Total PSPW energy : -0.2088597991E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315547E+01 - main loop : 0.146273E+02 - epilogue : 0.398571E-01 - total : 0.178226E+02 - cputime/step: 0.152368E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119035E+00 0.123995E-02 - dot products : 0.274665E+01 0.286109E-01 - geodesic : 0.271531E+01 0.282845E-01 - ffm_dgemm : 0.520454E+00 0.542140E-02 - fmf_dgemm : 0.206070E+01 0.214656E-01 - m_diagonalize : 0.482697E-01 0.502810E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344105E+00 0.358443E-02 - local pseudopotentials : 0.657082E-03 0.684460E-05 - non-local pseudopotentials : 0.348079E+01 0.362582E-01 - hartree potentials : 0.133982E-01 0.139564E-03 - ion-ion interaction : 0.149741E+01 0.155980E-01 - structure factors : 0.113523E+00 0.118253E-02 - phase factors : 0.548363E-04 0.571211E-06 - masking and packing : 0.486706E+00 0.506986E-02 - queue fft : 0.451112E+01 0.469909E-01 - queue fft (serial) : 0.245655E+01 0.255891E-01 - queue fft (message passing): 0.171206E+01 0.178340E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:33 2011 <<< - Line search: - step= 0.50 grad=-1.0D-02 hess= 1.1D-02 energy= -208.859799 mode=accept - new step= 0.50 predicted energy= -208.859799 - - -------- - Step 117 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19418675 5.09756962 3.35045755 - 2 Si 14.0000 4.06825476 6.05821054 7.04270220 - 3 Si 14.0000 1.14933406 9.89783754 4.30475093 - 4 Si 14.0000 4.11310745 1.25794262 6.08840882 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.78071279 8.00744188 8.88508825 - 7 Mg 12.0000 4.48172873 3.14833828 1.50807150 - 8 O 8.0000 0.62219792 8.32012473 1.84728009 - 9 O 8.0000 4.64024360 2.83565543 8.54587965 - 10 O 8.0000 3.53491115 6.93718736 4.06362378 - 11 O 8.0000 1.72753037 4.21859280 6.32953597 - 12 O 8.0000 1.57892365 4.51043556 0.51531325 - 13 O 8.0000 3.68351787 6.64534460 9.87784650 - 14 O 8.0000 1.85868558 1.45767557 2.56689739 - 15 O 8.0000 3.40375594 9.69810459 7.82626236 - 16 O 8.0000 4.76620748 10.57159332 3.76010592 - 17 O 8.0000 0.49623404 0.58418684 6.63305383 - 18 O 8.0000 0.02616467 7.52948580 5.80217280 - 19 O 8.0000 5.23627684 3.62629436 4.59098694 - 20 H 1.0000 4.90653011 7.42403470 2.67457603 - 21 H 1.0000 0.35591141 3.73174546 7.71858372 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.647 -0.226 0.600 > - a2=< -0.097 11.006 0.106 > - a3=< -1.287 0.376 9.687 > - a= 6.677 b= 11.007 c= 9.779 - alpha= 87.181 beta= 92.485 gamma= 92.393 - omega= 716.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:33 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.647 -0.226 0.600 > - a2=< -0.097 11.006 0.106 > - a3=< -1.287 0.376 9.687 > - reciprocal: b1=< 0.934 0.007 0.124 > - b2=< 0.021 0.571 -0.019 > - b3=< -0.058 -0.007 0.641 > - lattice: a= 6.677 b= 11.007 c= 9.779 - alpha= 87.181 beta= 92.485 gamma= 92.393 - omega= 716.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63396375 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088597991E+03 -0.31957E-09 0.35795E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088597991E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2327697664E+02 ( 0.48494E+00/electron) - hartree energy : 0.4547861748E+02 ( 0.94747E+00/electron) - exc-corr energy : -0.5278945881E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2021299919E+03 ( -0.96252E+01/ion) - - kinetic (planewave) : 0.1492048680E+03 ( 0.31084E+01/electron) - V_local (planewave) : -0.1444239055E+03 ( -0.30088E+01/electron) - V_nl (planewave) : -0.4199928346E+01 ( -0.87499E-01/electron) - V_Coul (planewave) : 0.9095723496E+02 ( 0.18949E+01/electron) - V_xc. (planewave) : -0.6826129246E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8439931823E+00 - - orbital energies: - 0.6107389E+00 ( 16.619eV) - 0.6082270E+00 ( 16.551eV) - 0.6050759E+00 ( 16.465eV) - 0.5756614E+00 ( 15.665eV) - 0.5664142E+00 ( 15.413eV) - 0.5557735E+00 ( 15.123eV) - 0.5272232E+00 ( 14.347eV) - 0.5151296E+00 ( 14.018eV) - 0.4937384E+00 ( 13.435eV) - 0.4918488E+00 ( 13.384eV) - 0.4776142E+00 ( 12.997eV) - 0.4691467E+00 ( 12.766eV) - 0.4590858E+00 ( 12.492eV) - 0.4489492E+00 ( 12.217eV) - 0.4484688E+00 ( 12.204eV) - 0.4368334E+00 ( 11.887eV) - 0.4183424E+00 ( 11.384eV) - 0.4159977E+00 ( 11.320eV) - 0.3906724E+00 ( 10.631eV) - 0.3615700E+00 ( 9.839eV) - 0.3518384E+00 ( 9.574eV) - 0.3391240E+00 ( 9.228eV) - 0.3319689E+00 ( 9.033eV) - 0.3229778E+00 ( 8.789eV) - 0.3042772E+00 ( 8.280eV) - 0.3036696E+00 ( 8.263eV) - 0.2906929E+00 ( 7.910eV) - 0.2850010E+00 ( 7.755eV) - 0.2636414E+00 ( 7.174eV) - 0.2367607E+00 ( 6.443eV) - 0.2161949E+00 ( 5.883eV) - 0.2074851E+00 ( 5.646eV) - 0.1797315E+00 ( 4.891eV) - 0.1780672E+00 ( 4.845eV) - 0.1722835E+00 ( 4.688eV) - 0.1268163E+00 ( 3.451eV) - -0.6020688E-01 ( -1.638eV) - -0.7613064E-01 ( -2.072eV) - -0.1238058E+00 ( -3.369eV) - -0.1390559E+00 ( -3.784eV) - -0.1484451E+00 ( -4.039eV) - -0.1754231E+00 ( -4.774eV) - -0.1767333E+00 ( -4.809eV) - -0.2243810E+00 ( -6.106eV) - -0.2456037E+00 ( -6.683eV) - -0.2758804E+00 ( -7.507eV) - -0.3004075E+00 ( -8.175eV) - -0.4024802E+00 ( -10.952eV) - - Total PSPW energy : -0.2088597991E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00150 0.00173 0.00499 ) - 2 Si ( -0.00150 -0.00173 -0.00499 ) - 3 Si ( 0.00142 -0.00732 0.00080 ) - 4 Si ( -0.00142 0.00732 -0.00080 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00159 0.00547 -0.00187 ) - 7 Mg ( 0.00159 -0.00547 0.00187 ) - 8 O ( 0.00597 -0.00159 -0.00634 ) - 9 O ( -0.00597 0.00159 0.00634 ) - 10 O ( -0.00483 0.00014 0.01302 ) - 11 O ( 0.00483 -0.00014 -0.01302 ) - 12 O ( -0.01359 -0.01708 0.02468 ) - 13 O ( 0.01359 0.01708 -0.02468 ) - 14 O ( -0.00957 -0.00818 0.01185 ) - 15 O ( 0.00957 0.00818 -0.01185 ) - 16 O ( -0.01504 -0.00161 0.01473 ) - 17 O ( 0.01504 0.00161 -0.01473 ) - 18 O ( -0.00508 0.00397 0.00655 ) - 19 O ( 0.00508 -0.00397 -0.00655 ) - 20 H ( -0.00110 -0.00045 -0.00389 ) - 21 H ( 0.00110 0.00045 0.00389 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.681845E-01 - |F|/nion = 0.324688E-02 - max|Fatom|= 0.329479E-01 ( 1.694eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01114 0.02745 -0.01071 ) - ( 0.04274 -0.01940 -0.00751 ) - ( -0.01127 -0.00522 0.01528 ) - =================================================== - |S| = 0.60326E-01 - pressure = 0.234E-02 au - = 0.688E+00 Mbar - = 0.688E+02 GPa - = 0.679E+06 atm - - - dE/da = 0.00862 - dE/db = -0.01969 - dE/dc = 0.01626 - dE/dalpha = 0.08235 - dE/dbeta = 0.08475 - dE/dgamma = -0.29063 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.226676E+00 - main loop : 0.566937E+01 - epilogue : 0.408211E-01 - total : 0.593687E+01 - cputime/step: 0.141734E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.350287E-01 0.875717E-02 - dot products : 0.327359E+00 0.818397E-01 - geodesic : 0.440161E-01 0.110040E-01 - ffm_dgemm : 0.139711E-01 0.349277E-02 - fmf_dgemm : 0.400808E-01 0.100202E-01 - m_diagonalize : 0.241303E-02 0.603259E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142632E-01 0.356579E-02 - local pseudopotentials : 0.551128E-02 0.137782E-02 - non-local pseudopotentials : 0.547992E+00 0.136998E+00 - hartree potentials : 0.608683E-03 0.152171E-03 - ion-ion interaction : 0.126096E+01 0.315240E+00 - structure factors : 0.329134E-01 0.822836E-02 - phase factors : 0.648499E-04 0.162125E-04 - masking and packing : 0.482192E-01 0.120548E-01 - queue fft : 0.186606E+00 0.466516E-01 - queue fft (serial) : 0.101464E+00 0.253660E-01 - queue fft (message passing): 0.703070E-01 0.175768E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:39 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 117 -208.85979913 -2.3D-03 0.25017 0.07665 0.00160 0.00396 8819.1 - - - Forcing step in negative mode 1 eval=-1.2D+02 grad=-1.3D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-4.1D+00 grad= 1.6D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-3.5D+00 grad= 4.3D-02 step=-1.2D-02 - Forcing step in negative mode 4 eval=-2.1D+00 grad=-1.1D-02 step= 9.0D-03 - Taking step in negative mode 5 eval=-1.9D-01 grad=-7.4D-03 step= 4.0D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991790218726 48.00000000000001 8.2097812743597842E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.646 -0.234 0.605 > - a2=< -0.104 11.022 0.108 > - a3=< -1.285 0.400 9.682 > - reciprocal: b1=< 0.934 0.008 0.124 > - b2=< 0.022 0.570 -0.021 > - b3=< -0.059 -0.007 0.641 > - lattice: a= 6.678 b= 11.023 c= 9.775 - alpha= 87.030 beta= 92.434 gamma= 92.491 - omega= 717.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63354916 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:17:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088660683E+03 -0.97798E-04 0.20359E-01 - 20 -0.2088662366E+03 -0.15363E-05 0.44860E-05 - 30 -0.2088662397E+03 -0.27860E-07 0.77055E-07 - 40 -0.2088662398E+03 -0.57952E-09 0.14268E-08 - 50 -0.2088662398E+03 -0.39802E-09 0.18519E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:17:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088662398E+03 ( -0.99460E+01/ion) - total orbital energy: 0.2320880864E+02 ( 0.48352E+00/electron) - hartree energy : 0.4544732702E+02 ( 0.94682E+00/electron) - exc-corr energy : -0.5278645394E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2020991901E+03 ( -0.96238E+01/ion) - - kinetic (planewave) : 0.1492143415E+03 ( 0.31086E+01/electron) - V_local (planewave) : -0.1444313298E+03 ( -0.30090E+01/electron) - V_nl (planewave) : -0.4210934450E+01 ( -0.87728E-01/electron) - V_Coul (planewave) : 0.9089465403E+02 ( 0.18936E+01/electron) - V_xc. (planewave) : -0.6825792262E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8444599332E+00 - - orbital energies: - 0.6092500E+00 ( 16.579eV) - 0.6061994E+00 ( 16.496eV) - 0.6053573E+00 ( 16.473eV) - 0.5716916E+00 ( 15.557eV) - 0.5668072E+00 ( 15.424eV) - 0.5572775E+00 ( 15.164eV) - 0.5276198E+00 ( 14.357eV) - 0.5136354E+00 ( 13.977eV) - 0.4940977E+00 ( 13.445eV) - 0.4913776E+00 ( 13.371eV) - 0.4760097E+00 ( 12.953eV) - 0.4691567E+00 ( 12.767eV) - 0.4578719E+00 ( 12.459eV) - 0.4489894E+00 ( 12.218eV) - 0.4466980E+00 ( 12.155eV) - 0.4367222E+00 ( 11.884eV) - 0.4160931E+00 ( 11.323eV) - 0.4158910E+00 ( 11.317eV) - 0.3912057E+00 ( 10.645eV) - 0.3610103E+00 ( 9.824eV) - 0.3502920E+00 ( 9.532eV) - 0.3390079E+00 ( 9.225eV) - 0.3309511E+00 ( 9.006eV) - 0.3203296E+00 ( 8.717eV) - 0.3042132E+00 ( 8.278eV) - 0.3031297E+00 ( 8.249eV) - 0.2895935E+00 ( 7.880eV) - 0.2839345E+00 ( 7.726eV) - 0.2632650E+00 ( 7.164eV) - 0.2360580E+00 ( 6.424eV) - 0.2163908E+00 ( 5.888eV) - 0.2075504E+00 ( 5.648eV) - 0.1788012E+00 ( 4.865eV) - 0.1760566E+00 ( 4.791eV) - 0.1715619E+00 ( 4.668eV) - 0.1268460E+00 ( 3.452eV) - -0.6141037E-01 ( -1.671eV) - -0.7426049E-01 ( -2.021eV) - -0.1255588E+00 ( -3.417eV) - -0.1404308E+00 ( -3.821eV) - -0.1500358E+00 ( -4.083eV) - -0.1761773E+00 ( -4.794eV) - -0.1769153E+00 ( -4.814eV) - -0.2254568E+00 ( -6.135eV) - -0.2465349E+00 ( -6.709eV) - -0.2752046E+00 ( -7.489eV) - -0.3017070E+00 ( -8.210eV) - -0.4028467E+00 ( -10.962eV) - - Total PSPW energy : -0.2088662398E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312523E+01 - main loop : 0.145813E+02 - epilogue : 0.409210E-01 - total : 0.177475E+02 - cputime/step: 0.153488E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117134E+00 0.123299E-02 - dot products : 0.272656E+01 0.287006E-01 - geodesic : 0.269438E+01 0.283619E-01 - ffm_dgemm : 0.514605E+00 0.541689E-02 - fmf_dgemm : 0.206540E+01 0.217410E-01 - m_diagonalize : 0.483015E-01 0.508436E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340385E+00 0.358300E-02 - local pseudopotentials : 0.561953E-03 0.591529E-05 - non-local pseudopotentials : 0.347139E+01 0.365409E-01 - hartree potentials : 0.133021E-01 0.140022E-03 - ion-ion interaction : 0.150188E+01 0.158093E-01 - structure factors : 0.113535E+00 0.119510E-02 - phase factors : 0.610352E-04 0.642475E-06 - masking and packing : 0.474135E+00 0.499089E-02 - queue fft : 0.447655E+01 0.471215E-01 - queue fft (serial) : 0.243912E+01 0.256749E-01 - queue fft (message passing): 0.169702E+01 0.178633E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:17:57 2011 <<< - Line search: - step= 0.90 grad=-2.7D-03 hess=-4.9D-03 energy= -208.866240 mode=negative - new step= 1.80 predicted energy= -208.880666 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:17:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.241 0.611 > - a2=< -0.111 11.038 0.109 > - a3=< -1.282 0.423 9.676 > - reciprocal: b1=< 0.934 0.008 0.123 > - b2=< 0.023 0.570 -0.022 > - b3=< -0.059 -0.007 0.642 > - lattice: a= 6.678 b= 11.039 c= 9.770 - alpha= 86.879 beta= 92.384 gamma= 92.588 - omega= 717.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63313692 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088784826E+03 -0.98247E-04 0.20630E-01 - 20 -0.2088786506E+03 -0.15630E-05 0.44472E-05 - 30 -0.2088786538E+03 -0.29175E-07 0.81296E-07 - 40 -0.2088786539E+03 -0.60520E-09 0.15493E-08 - 50 -0.2088786539E+03 -0.42270E-09 0.20082E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088786539E+03 ( -0.99466E+01/ion) - total orbital energy: 0.2313980602E+02 ( 0.48208E+00/electron) - hartree energy : 0.4544087914E+02 ( 0.94668E+00/electron) - exc-corr energy : -0.5278532523E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2020492464E+03 ( -0.96214E+01/ion) - - kinetic (planewave) : 0.1492547387E+03 ( 0.31095E+01/electron) - V_local (planewave) : -0.1445060825E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.4233617619E+01 ( -0.88200E-01/electron) - V_Coul (planewave) : 0.9088175829E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6825699084E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8449643461E+00 - - orbital energies: - 0.6099499E+00 ( 16.598eV) - 0.6073302E+00 ( 16.526eV) - 0.6011301E+00 ( 16.358eV) - 0.5673895E+00 ( 15.440eV) - 0.5672725E+00 ( 15.436eV) - 0.5582150E+00 ( 15.190eV) - 0.5282224E+00 ( 14.374eV) - 0.5123649E+00 ( 13.942eV) - 0.4946623E+00 ( 13.461eV) - 0.4912430E+00 ( 13.368eV) - 0.4744812E+00 ( 12.911eV) - 0.4691999E+00 ( 12.768eV) - 0.4567206E+00 ( 12.428eV) - 0.4490350E+00 ( 12.219eV) - 0.4447361E+00 ( 12.102eV) - 0.4361922E+00 ( 11.869eV) - 0.4161372E+00 ( 11.324eV) - 0.4133950E+00 ( 11.249eV) - 0.3917272E+00 ( 10.660eV) - 0.3605747E+00 ( 9.812eV) - 0.3490381E+00 ( 9.498eV) - 0.3388666E+00 ( 9.221eV) - 0.3300014E+00 ( 8.980eV) - 0.3177638E+00 ( 8.647eV) - 0.3041111E+00 ( 8.275eV) - 0.3025045E+00 ( 8.232eV) - 0.2879940E+00 ( 7.837eV) - 0.2830122E+00 ( 7.701eV) - 0.2626918E+00 ( 7.148eV) - 0.2353501E+00 ( 6.404eV) - 0.2165510E+00 ( 5.893eV) - 0.2074463E+00 ( 5.645eV) - 0.1778578E+00 ( 4.840eV) - 0.1739616E+00 ( 4.734eV) - 0.1705585E+00 ( 4.641eV) - 0.1263641E+00 ( 3.439eV) - -0.6203043E-01 ( -1.688eV) - -0.7241508E-01 ( -1.971eV) - -0.1269493E+00 ( -3.454eV) - -0.1422495E+00 ( -3.871eV) - -0.1516449E+00 ( -4.127eV) - -0.1768096E+00 ( -4.811eV) - -0.1772695E+00 ( -4.824eV) - -0.2264021E+00 ( -6.161eV) - -0.2473136E+00 ( -6.730eV) - -0.2746176E+00 ( -7.473eV) - -0.3031576E+00 ( -8.249eV) - -0.4032894E+00 ( -10.974eV) - - Total PSPW energy : -0.2088786539E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316320E+01 - main loop : 0.146515E+02 - epilogue : 0.401561E-01 - total : 0.178549E+02 - cputime/step: 0.155867E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116974E+00 0.124441E-02 - dot products : 0.276329E+01 0.293967E-01 - geodesic : 0.275748E+01 0.293349E-01 - ffm_dgemm : 0.515371E+00 0.548267E-02 - fmf_dgemm : 0.208587E+01 0.221901E-01 - m_diagonalize : 0.483711E-01 0.514586E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336067E+00 0.357518E-02 - local pseudopotentials : 0.710011E-03 0.755330E-05 - non-local pseudopotentials : 0.357210E+01 0.380010E-01 - hartree potentials : 0.132282E-01 0.140725E-03 - ion-ion interaction : 0.149055E+01 0.158569E-01 - structure factors : 0.116324E+00 0.123749E-02 - phase factors : 0.560284E-04 0.596046E-06 - masking and packing : 0.466099E+00 0.495850E-02 - queue fft : 0.441381E+01 0.469554E-01 - queue fft (serial) : 0.240894E+01 0.256270E-01 - queue fft (message passing): 0.166553E+01 0.177184E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:18:15 2011 <<< - - -------- - Step 118 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19893702 5.12385481 3.35080687 - 2 Si 14.0000 4.05385638 6.09648655 7.04513299 - 3 Si 14.0000 1.14190688 9.93491054 4.30317174 - 4 Si 14.0000 4.11088653 1.28543082 6.09276812 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76499537 8.06241014 8.87674944 - 7 Mg 12.0000 4.48779803 3.15793122 1.51919042 - 8 O 8.0000 0.61106350 8.33060955 1.85943120 - 9 O 8.0000 4.64172990 2.88973181 8.53650866 - 10 O 8.0000 3.52864786 6.96059075 4.07037490 - 11 O 8.0000 1.72414554 4.25975061 6.32556496 - 12 O 8.0000 1.55228987 4.46734564 0.55343583 - 13 O 8.0000 3.70050353 6.75299572 9.84250404 - 14 O 8.0000 1.85736286 1.46891997 2.56504732 - 15 O 8.0000 3.39543055 9.75142138 7.83089254 - 16 O 8.0000 4.77613941 10.65859380 3.74362530 - 17 O 8.0000 0.47665400 0.56174756 6.65231456 - 18 O 8.0000 0.03872459 7.62475019 5.76930309 - 19 O 8.0000 5.21406881 3.59559117 4.62663677 - 20 H 1.0000 4.90032876 7.43484292 2.66373817 - 21 H 1.0000 0.35246464 3.78549844 7.73220170 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.645 -0.241 0.611 > - a2=< -0.111 11.038 0.109 > - a3=< -1.282 0.423 9.676 > - a= 6.678 b= 11.039 c= 9.770 - alpha= 86.879 beta= 92.384 gamma= 92.588 - omega= 717.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.934 0.008 0.123 > - b2=< 0.023 0.570 -0.022 > - b3=< -0.059 -0.007 0.642 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:15 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.645 -0.241 0.611 > - a2=< -0.111 11.038 0.109 > - a3=< -1.282 0.423 9.676 > - reciprocal: b1=< 0.934 0.008 0.123 > - b2=< 0.023 0.570 -0.022 > - b3=< -0.059 -0.007 0.642 > - lattice: a= 6.678 b= 11.039 c= 9.770 - alpha= 86.879 beta= 92.384 gamma= 92.588 - omega= 717.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63313692 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088786539E+03 -0.17666E-09 0.18299E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088786539E+03 ( -0.99466E+01/ion) - total orbital energy: 0.2313980605E+02 ( 0.48208E+00/electron) - hartree energy : 0.4544087919E+02 ( 0.94668E+00/electron) - exc-corr energy : -0.5278532528E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2020492464E+03 ( -0.96214E+01/ion) - - kinetic (planewave) : 0.1492547391E+03 ( 0.31095E+01/electron) - V_local (planewave) : -0.1445060825E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.4233618042E+01 ( -0.88200E-01/electron) - V_Coul (planewave) : 0.9088175838E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6825699090E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8449643462E+00 - - orbital energies: - 0.6099499E+00 ( 16.598eV) - 0.6073302E+00 ( 16.526eV) - 0.6011301E+00 ( 16.358eV) - 0.5673895E+00 ( 15.440eV) - 0.5672725E+00 ( 15.436eV) - 0.5582149E+00 ( 15.190eV) - 0.5282224E+00 ( 14.374eV) - 0.5123649E+00 ( 13.942eV) - 0.4946623E+00 ( 13.461eV) - 0.4912430E+00 ( 13.368eV) - 0.4744811E+00 ( 12.911eV) - 0.4691999E+00 ( 12.768eV) - 0.4567206E+00 ( 12.428eV) - 0.4490350E+00 ( 12.219eV) - 0.4447361E+00 ( 12.102eV) - 0.4361922E+00 ( 11.869eV) - 0.4161372E+00 ( 11.324eV) - 0.4133950E+00 ( 11.249eV) - 0.3917273E+00 ( 10.660eV) - 0.3605747E+00 ( 9.812eV) - 0.3490381E+00 ( 9.498eV) - 0.3388666E+00 ( 9.221eV) - 0.3300014E+00 ( 8.980eV) - 0.3177638E+00 ( 8.647eV) - 0.3041111E+00 ( 8.275eV) - 0.3025045E+00 ( 8.232eV) - 0.2879940E+00 ( 7.837eV) - 0.2830121E+00 ( 7.701eV) - 0.2626918E+00 ( 7.148eV) - 0.2353501E+00 ( 6.404eV) - 0.2165510E+00 ( 5.893eV) - 0.2074463E+00 ( 5.645eV) - 0.1778578E+00 ( 4.840eV) - 0.1739616E+00 ( 4.734eV) - 0.1705585E+00 ( 4.641eV) - 0.1263641E+00 ( 3.439eV) - -0.6203043E-01 ( -1.688eV) - -0.7241509E-01 ( -1.971eV) - -0.1269493E+00 ( -3.454eV) - -0.1422495E+00 ( -3.871eV) - -0.1516449E+00 ( -4.127eV) - -0.1768096E+00 ( -4.811eV) - -0.1772695E+00 ( -4.824eV) - -0.2264020E+00 ( -6.161eV) - -0.2473135E+00 ( -6.730eV) - -0.2746176E+00 ( -7.473eV) - -0.3031576E+00 ( -8.249eV) - -0.4032894E+00 ( -10.974eV) - - Total PSPW energy : -0.2088786539E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01650 0.00038 0.01897 ) - 2 Si ( 0.01650 -0.00038 -0.01897 ) - 3 Si ( 0.00841 0.01726 -0.00870 ) - 4 Si ( -0.00841 -0.01726 0.00870 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00398 0.00050 -0.00147 ) - 7 Mg ( 0.00398 -0.00050 0.00147 ) - 8 O ( 0.01188 0.01188 -0.01204 ) - 9 O ( -0.01188 -0.01188 0.01204 ) - 10 O ( -0.00416 -0.00011 0.00519 ) - 11 O ( 0.00416 0.00011 -0.00519 ) - 12 O ( 0.02769 0.04117 -0.01849 ) - 13 O ( -0.02769 -0.04117 0.01849 ) - 14 O ( -0.02111 -0.01438 0.01707 ) - 15 O ( 0.02111 0.01438 -0.01707 ) - 16 O ( -0.02911 -0.04758 0.02922 ) - 17 O ( 0.02911 0.04758 -0.02922 ) - 18 O ( -0.05109 -0.07797 0.03300 ) - 19 O ( 0.05109 0.07797 -0.03300 ) - 20 H ( -0.00018 -0.00011 -0.00088 ) - 21 H ( 0.00018 0.00011 0.00088 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.195243E+00 - |F|/nion = 0.929730E-02 - max|Fatom|= 0.988871E-01 ( 5.085eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.02256 0.02558 -0.00969 ) - ( 0.04103 -0.02467 0.00198 ) - ( -0.01092 0.00340 0.00335 ) - =================================================== - |S| = 0.60790E-01 - pressure = 0.415E-03 au - = 0.122E+00 Mbar - = 0.122E+02 GPa - = 0.120E+06 atm - - - dE/da = 0.01997 - dE/db = -0.02489 - dE/dc = 0.00468 - dE/dalpha = -0.01435 - dE/dbeta = 0.08952 - dE/dgamma = -0.28275 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.228443E+00 - main loop : 0.562715E+01 - epilogue : 0.398381E-01 - total : 0.589543E+01 - cputime/step: 0.140679E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.336285E-01 0.840712E-02 - dot products : 0.332425E+00 0.831063E-01 - geodesic : 0.464151E-01 0.116038E-01 - ffm_dgemm : 0.148196E-01 0.370491E-02 - fmf_dgemm : 0.437093E-01 0.109273E-01 - m_diagonalize : 0.245404E-02 0.613511E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143070E-01 0.357676E-02 - local pseudopotentials : 0.478005E-02 0.119501E-02 - non-local pseudopotentials : 0.530686E+00 0.132672E+00 - hartree potentials : 0.601053E-03 0.150263E-03 - ion-ion interaction : 0.126216E+01 0.315540E+00 - structure factors : 0.329037E-01 0.822592E-02 - phase factors : 0.660419E-04 0.165105E-04 - masking and packing : 0.503199E-01 0.125800E-01 - queue fft : 0.195086E+00 0.487714E-01 - queue fft (serial) : 0.103578E+00 0.258944E-01 - queue fft (message passing): 0.771978E-01 0.192994E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:18:21 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 118 -208.87865389 -1.9D-02 0.85142 0.22409 0.00766 0.04750 8860.7 - - - Forcing step in negative mode 1 eval=-4.0D+00 grad= 8.2D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-3.4D+00 grad= 4.6D-02 step=-1.4D-02 - Forcing step in negative mode 3 eval=-2.1D+00 grad=-1.3D-02 step= 9.0D-03 - Forcing step in negative mode 4 eval=-1.8D-01 grad= 2.4D-04 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986414053615 48.00000000000000 1.3585946385319403E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.254 0.620 > - a2=< -0.120 11.067 0.108 > - a3=< -1.279 0.414 9.667 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.068 c= 9.760 - alpha= 86.933 beta= 92.296 gamma= 92.750 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63216116 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088873639E+03 -0.33365E-03 0.73762E-01 - 20 -0.2088879345E+03 -0.49486E-05 0.14677E-04 - 30 -0.2088879442E+03 -0.79632E-07 0.18913E-06 - 40 -0.2088879443E+03 -0.17923E-08 0.40646E-08 - 50 -0.2088879444E+03 -0.72306E-09 0.19115E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088879444E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2305120424E+02 ( 0.48023E+00/electron) - hartree energy : 0.4549239643E+02 ( 0.94776E+00/electron) - exc-corr energy : -0.5276963484E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019127188E+03 ( -0.96149E+01/ion) - - kinetic (planewave) : 0.1491347550E+03 ( 0.31070E+01/electron) - V_local (planewave) : -0.1446191388E+03 ( -0.30129E+01/electron) - V_nl (planewave) : -0.4213603389E+01 ( -0.87783E-01/electron) - V_Coul (planewave) : 0.9098479285E+02 ( 0.18955E+01/electron) - V_xc. (planewave) : -0.6823560150E+02 ( -0.14216E+01/electron) - Virial Coefficient : -0.8454337204E+00 - - orbital energies: - 0.6073266E+00 ( 16.526eV) - 0.6034207E+00 ( 16.420eV) - 0.6011252E+00 ( 16.358eV) - 0.5701519E+00 ( 15.515eV) - 0.5630355E+00 ( 15.321eV) - 0.5527254E+00 ( 15.041eV) - 0.5249854E+00 ( 14.286eV) - 0.5117757E+00 ( 13.926eV) - 0.4931709E+00 ( 13.420eV) - 0.4903344E+00 ( 13.343eV) - 0.4741710E+00 ( 12.903eV) - 0.4671554E+00 ( 12.712eV) - 0.4553638E+00 ( 12.391eV) - 0.4480858E+00 ( 12.193eV) - 0.4445997E+00 ( 12.098eV) - 0.4353445E+00 ( 11.846eV) - 0.4152153E+00 ( 11.299eV) - 0.4144731E+00 ( 11.278eV) - 0.3887981E+00 ( 10.580eV) - 0.3592116E+00 ( 9.775eV) - 0.3493845E+00 ( 9.507eV) - 0.3370752E+00 ( 9.172eV) - 0.3307977E+00 ( 9.002eV) - 0.3198979E+00 ( 8.705eV) - 0.3028684E+00 ( 8.242eV) - 0.3026346E+00 ( 8.235eV) - 0.2879026E+00 ( 7.834eV) - 0.2820869E+00 ( 7.676eV) - 0.2609895E+00 ( 7.102eV) - 0.2351938E+00 ( 6.400eV) - 0.2132926E+00 ( 5.804eV) - 0.2058959E+00 ( 5.603eV) - 0.1782795E+00 ( 4.851eV) - 0.1751163E+00 ( 4.765eV) - 0.1697288E+00 ( 4.619eV) - 0.1259804E+00 ( 3.428eV) - -0.6332848E-01 ( -1.723eV) - -0.7697072E-01 ( -2.094eV) - -0.1256462E+00 ( -3.419eV) - -0.1409259E+00 ( -3.835eV) - -0.1512238E+00 ( -4.115eV) - -0.1784177E+00 ( -4.855eV) - -0.1787077E+00 ( -4.863eV) - -0.2255587E+00 ( -6.138eV) - -0.2472236E+00 ( -6.727eV) - -0.2778257E+00 ( -7.560eV) - -0.3024213E+00 ( -8.229eV) - -0.4037427E+00 ( -10.986eV) - - Total PSPW energy : -0.2088879444E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311700E+01 - main loop : 0.149133E+02 - epilogue : 0.377660E-01 - total : 0.180681E+02 - cputime/step: 0.153746E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119652E+00 0.123352E-02 - dot products : 0.284425E+01 0.293222E-01 - geodesic : 0.284404E+01 0.293200E-01 - ffm_dgemm : 0.531257E+00 0.547688E-02 - fmf_dgemm : 0.210313E+01 0.216818E-01 - m_diagonalize : 0.494010E-01 0.509289E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347006E+00 0.357738E-02 - local pseudopotentials : 0.969887E-03 0.999883E-05 - non-local pseudopotentials : 0.355439E+01 0.366432E-01 - hartree potentials : 0.135002E-01 0.139177E-03 - ion-ion interaction : 0.149752E+01 0.154383E-01 - structure factors : 0.116411E+00 0.120011E-02 - phase factors : 0.550747E-04 0.567780E-06 - masking and packing : 0.479920E+00 0.494763E-02 - queue fft : 0.454861E+01 0.468929E-01 - queue fft (serial) : 0.248182E+01 0.255858E-01 - queue fft (message passing): 0.171807E+01 0.177121E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:18:39 2011 <<< - Line search: - step= 1.00 grad=-2.8D-02 hess= 1.8D-02 energy= -208.887944 mode=downhill - new step= 0.75 predicted energy= -208.889088 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996445318040 48.00000000000000 3.5546819603382573E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.251 0.617 > - a2=< -0.118 11.060 0.108 > - a3=< -1.280 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.023 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.061 c= 9.763 - alpha= 86.919 beta= 92.318 gamma= 92.710 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63240430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088974097E+03 -0.21935E-04 0.45513E-02 - 20 -0.2088974474E+03 -0.32761E-06 0.99410E-06 - 30 -0.2088974481E+03 -0.53586E-08 0.13684E-07 - 40 -0.2088974481E+03 -0.77590E-09 0.18330E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088974481E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2307050074E+02 ( 0.48064E+00/electron) - hartree energy : 0.4548229090E+02 ( 0.94755E+00/electron) - exc-corr energy : -0.5277549686E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019537043E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1491863160E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446056445E+03 ( -0.30126E+01/electron) - V_nl (planewave) : -0.4231209431E+01 ( -0.88150E-01/electron) - V_Coul (planewave) : 0.9096458179E+02 ( 0.18951E+01/electron) - V_xc. (planewave) : -0.6824354321E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453577959E+00 - - orbital energies: - 0.6054417E+00 ( 16.475eV) - 0.6045959E+00 ( 16.452eV) - 0.6026048E+00 ( 16.398eV) - 0.5694644E+00 ( 15.496eV) - 0.5641432E+00 ( 15.351eV) - 0.5535502E+00 ( 15.063eV) - 0.5256357E+00 ( 14.303eV) - 0.5117219E+00 ( 13.925eV) - 0.4935248E+00 ( 13.430eV) - 0.4906097E+00 ( 13.350eV) - 0.4742386E+00 ( 12.905eV) - 0.4673717E+00 ( 12.718eV) - 0.4557896E+00 ( 12.403eV) - 0.4484037E+00 ( 12.202eV) - 0.4446274E+00 ( 12.099eV) - 0.4354005E+00 ( 11.848eV) - 0.4149756E+00 ( 11.292eV) - 0.4147744E+00 ( 11.287eV) - 0.3895381E+00 ( 10.600eV) - 0.3595313E+00 ( 9.783eV) - 0.3493320E+00 ( 9.506eV) - 0.3375093E+00 ( 9.184eV) - 0.3305033E+00 ( 8.994eV) - 0.3193444E+00 ( 8.690eV) - 0.3030165E+00 ( 8.246eV) - 0.3025402E+00 ( 8.233eV) - 0.2879797E+00 ( 7.836eV) - 0.2823181E+00 ( 7.682eV) - 0.2615125E+00 ( 7.116eV) - 0.2353233E+00 ( 6.404eV) - 0.2140958E+00 ( 5.826eV) - 0.2062006E+00 ( 5.611eV) - 0.1781190E+00 ( 4.847eV) - 0.1747203E+00 ( 4.754eV) - 0.1699198E+00 ( 4.624eV) - 0.1259953E+00 ( 3.429eV) - -0.6307288E-01 ( -1.716eV) - -0.7575451E-01 ( -2.061eV) - -0.1259046E+00 ( -3.426eV) - -0.1410286E+00 ( -3.838eV) - -0.1512457E+00 ( -4.116eV) - -0.1779746E+00 ( -4.843eV) - -0.1782713E+00 ( -4.851eV) - -0.2256560E+00 ( -6.140eV) - -0.2471760E+00 ( -6.726eV) - -0.2769442E+00 ( -7.536eV) - -0.3025153E+00 ( -8.232eV) - -0.4035794E+00 ( -10.982eV) - - Total PSPW energy : -0.2088974481E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312183E+01 - main loop : 0.120990E+02 - epilogue : 0.364180E-01 - total : 0.152572E+02 - cputime/step: 0.151238E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.101798E+00 0.127247E-02 - dot products : 0.219704E+01 0.274630E-01 - geodesic : 0.220887E+01 0.276109E-01 - ffm_dgemm : 0.455158E+00 0.568947E-02 - fmf_dgemm : 0.178212E+01 0.222765E-01 - m_diagonalize : 0.413516E-01 0.516894E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287282E+00 0.359102E-02 - local pseudopotentials : 0.598907E-03 0.748634E-05 - non-local pseudopotentials : 0.280540E+01 0.350675E-01 - hartree potentials : 0.106018E-01 0.132522E-03 - ion-ion interaction : 0.120185E+01 0.150231E-01 - structure factors : 0.918167E-01 0.114771E-02 - phase factors : 0.619888E-04 0.774860E-06 - masking and packing : 0.429989E+00 0.537486E-02 - queue fft : 0.383726E+01 0.479657E-01 - queue fft (serial) : 0.206688E+01 0.258360E-01 - queue fft (message passing): 0.149020E+01 0.186275E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:18:54 2011 <<< - - -------- - Step 119 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19040873 5.12699536 3.35328004 - 2 Si 14.0000 4.05678579 6.09852052 7.04157095 - 3 Si 14.0000 1.13442550 9.95353295 4.30397544 - 4 Si 14.0000 4.11276901 1.27198292 6.09087554 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76894691 8.07218414 8.87511985 - 7 Mg 12.0000 4.47824760 3.15333173 1.51973114 - 8 O 8.0000 0.60726154 8.35801307 1.85033790 - 9 O 8.0000 4.63993298 2.86750281 8.54451308 - 10 O 8.0000 3.52257412 6.96954766 4.06819551 - 11 O 8.0000 1.72462039 4.25596821 6.32665547 - 12 O 8.0000 1.56460985 4.51022909 0.53112270 - 13 O 8.0000 3.68258466 6.71528678 9.86372829 - 14 O 8.0000 1.85636441 1.46584673 2.56932103 - 15 O 8.0000 3.39083010 9.75966914 7.82552995 - 16 O 8.0000 4.75306545 10.63034118 3.76049715 - 17 O 8.0000 0.49412907 0.59517469 6.63435384 - 18 O 8.0000 0.02270896 7.59864963 5.78709823 - 19 O 8.0000 5.22448555 3.62686624 4.60775275 - 20 H 1.0000 4.89600301 7.44183638 2.67528698 - 21 H 1.0000 0.35119150 3.78367949 7.71956400 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.251 0.617 > - a2=< -0.118 11.060 0.108 > - a3=< -1.280 0.417 9.669 > - a= 6.678 b= 11.061 c= 9.763 - alpha= 86.919 beta= 92.318 gamma= 92.710 - omega= 718.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.009 0.123 > - b2=< 0.023 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:18:54 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.251 0.617 > - a2=< -0.118 11.060 0.108 > - a3=< -1.280 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.023 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.061 c= 9.763 - alpha= 86.919 beta= 92.318 gamma= 92.710 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63240430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:18:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088974481E+03 -0.31034E-09 0.32219E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:18:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088974481E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2307050103E+02 ( 0.48064E+00/electron) - hartree energy : 0.4548229121E+02 ( 0.94755E+00/electron) - exc-corr energy : -0.5277549690E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019537043E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1491863158E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446056450E+03 ( -0.30126E+01/electron) - V_nl (planewave) : -0.4231209003E+01 ( -0.88150E-01/electron) - V_Coul (planewave) : 0.9096458242E+02 ( 0.18951E+01/electron) - V_xc. (planewave) : -0.6824354327E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453577937E+00 - - orbital energies: - 0.6054417E+00 ( 16.475eV) - 0.6045959E+00 ( 16.452eV) - 0.6026048E+00 ( 16.398eV) - 0.5694644E+00 ( 15.496eV) - 0.5641432E+00 ( 15.351eV) - 0.5535502E+00 ( 15.063eV) - 0.5256357E+00 ( 14.303eV) - 0.5117219E+00 ( 13.925eV) - 0.4935248E+00 ( 13.430eV) - 0.4906097E+00 ( 13.350eV) - 0.4742386E+00 ( 12.905eV) - 0.4673717E+00 ( 12.718eV) - 0.4557896E+00 ( 12.403eV) - 0.4484037E+00 ( 12.202eV) - 0.4446274E+00 ( 12.099eV) - 0.4354005E+00 ( 11.848eV) - 0.4149756E+00 ( 11.292eV) - 0.4147744E+00 ( 11.287eV) - 0.3895380E+00 ( 10.600eV) - 0.3595313E+00 ( 9.783eV) - 0.3493320E+00 ( 9.506eV) - 0.3375093E+00 ( 9.184eV) - 0.3305033E+00 ( 8.994eV) - 0.3193445E+00 ( 8.690eV) - 0.3030165E+00 ( 8.246eV) - 0.3025402E+00 ( 8.233eV) - 0.2879797E+00 ( 7.836eV) - 0.2823181E+00 ( 7.682eV) - 0.2615125E+00 ( 7.116eV) - 0.2353232E+00 ( 6.404eV) - 0.2140958E+00 ( 5.826eV) - 0.2062006E+00 ( 5.611eV) - 0.1781191E+00 ( 4.847eV) - 0.1747203E+00 ( 4.754eV) - 0.1699198E+00 ( 4.624eV) - 0.1259953E+00 ( 3.429eV) - -0.6307288E-01 ( -1.716eV) - -0.7575452E-01 ( -2.061eV) - -0.1259046E+00 ( -3.426eV) - -0.1410286E+00 ( -3.838eV) - -0.1512457E+00 ( -4.116eV) - -0.1779746E+00 ( -4.843eV) - -0.1782713E+00 ( -4.851eV) - -0.2256560E+00 ( -6.140eV) - -0.2471760E+00 ( -6.726eV) - -0.2769442E+00 ( -7.536eV) - -0.3025153E+00 ( -8.232eV) - -0.4035794E+00 ( -10.982eV) - - Total PSPW energy : -0.2088974481E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00239 0.00431 0.00654 ) - 2 Si ( 0.00239 -0.00431 -0.00654 ) - 3 Si ( 0.00398 0.00139 -0.00277 ) - 4 Si ( -0.00398 -0.00139 0.00277 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00211 0.00235 -0.00127 ) - 7 Mg ( 0.00211 -0.00235 0.00127 ) - 8 O ( -0.00089 0.00619 -0.00860 ) - 9 O ( 0.00089 -0.00619 0.00860 ) - 10 O ( -0.00192 -0.00063 0.01351 ) - 11 O ( 0.00192 0.00063 -0.01351 ) - 12 O ( 0.00233 0.00533 0.00971 ) - 13 O ( -0.00233 -0.00533 -0.00971 ) - 14 O ( -0.02301 -0.00723 0.01201 ) - 15 O ( 0.02301 0.00723 -0.01201 ) - 16 O ( -0.01119 -0.02667 0.02107 ) - 17 O ( 0.01119 0.02667 -0.02107 ) - 18 O ( -0.01231 -0.02968 0.01990 ) - 19 O ( 0.01231 0.02968 -0.01990 ) - 20 H ( 0.00029 -0.00154 -0.00268 ) - 21 H ( -0.00029 0.00154 0.00268 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.891821E-01 - |F|/nion = 0.424677E-02 - max|Fatom|= 0.377990E-01 ( 1.944eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01639 0.02556 -0.00621 ) - ( 0.04086 -0.01314 -0.00235 ) - ( -0.00430 -0.00055 0.01459 ) - =================================================== - |S| = 0.55137E-01 - pressure = 0.594E-02 au - = 0.175E+01 Mbar - = 0.175E+03 GPa - = 0.173E+07 atm - - - dE/da = 0.01437 - dE/db = -0.01342 - dE/dc = 0.01516 - dE/dalpha = 0.03074 - dE/dbeta = 0.04170 - dE/dgamma = -0.27840 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223450E+00 - main loop : 0.563119E+01 - epilogue : 0.367501E-01 - total : 0.589139E+01 - cputime/step: 0.140780E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.334253E-01 0.835633E-02 - dot products : 0.346401E+00 0.866003E-01 - geodesic : 0.442128E-01 0.110532E-01 - ffm_dgemm : 0.143669E-01 0.359172E-02 - fmf_dgemm : 0.404932E-01 0.101233E-01 - m_diagonalize : 0.243211E-02 0.608027E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142179E-01 0.355446E-02 - local pseudopotentials : 0.492120E-02 0.123030E-02 - non-local pseudopotentials : 0.563542E+00 0.140885E+00 - hartree potentials : 0.613213E-03 0.153303E-03 - ion-ion interaction : 0.125767E+01 0.314416E+00 - structure factors : 0.320115E-01 0.800288E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.446467E-01 0.111617E-01 - queue fft : 0.185839E+00 0.464597E-01 - queue fft (serial) : 0.102147E+00 0.255368E-01 - queue fft (message passing): 0.692198E-01 0.173050E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:00 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 119 -208.89744810 -1.9D-02 0.32471 0.10260 0.00358 0.02207 8899.9 - - - Forcing step in negative mode 1 eval=-4.1D+00 grad= 1.4D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-3.5D+00 grad= 3.9D-02 step=-1.1D-02 - Forcing step in negative mode 3 eval=-2.1D+00 grad=-3.0D-03 step= 9.0D-03 - Taking step in negative mode 4 eval=-1.8D-01 grad=-2.7D-03 step= 1.5D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990476918040 47.99999999999999 9.5230819603386863E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.262 0.626 > - a2=< -0.129 11.078 0.108 > - a3=< -1.277 0.431 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.080 c= 9.754 - alpha= 86.823 beta= 92.239 gamma= 92.861 - omega= 719.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63191335 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088835912E+03 -0.74998E-04 0.16300E-01 - 20 -0.2088837208E+03 -0.10108E-05 0.30450E-05 - 30 -0.2088837226E+03 -0.11588E-07 0.29379E-07 - 40 -0.2088837226E+03 -0.95396E-09 0.33340E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088837226E+03 ( -0.99468E+01/ion) - total orbital energy: 0.2303561721E+02 ( 0.47991E+00/electron) - hartree energy : 0.4551043582E+02 ( 0.94813E+00/electron) - exc-corr energy : -0.5276789799E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018739790E+03 ( -0.96130E+01/ion) - - kinetic (planewave) : 0.1491106403E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1446624631E+03 ( -0.30138E+01/electron) - V_nl (planewave) : -0.4200458667E+01 ( -0.87510E-01/electron) - V_Coul (planewave) : 0.9102087164E+02 ( 0.18963E+01/electron) - V_xc. (planewave) : -0.6823297296E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8455132567E+00 - - orbital energies: - 0.6078303E+00 ( 16.540eV) - 0.6021745E+00 ( 16.386eV) - 0.6007262E+00 ( 16.347eV) - 0.5702690E+00 ( 15.518eV) - 0.5623876E+00 ( 15.303eV) - 0.5515804E+00 ( 15.009eV) - 0.5242726E+00 ( 14.266eV) - 0.5120628E+00 ( 13.934eV) - 0.4935886E+00 ( 13.431eV) - 0.4902492E+00 ( 13.340eV) - 0.4741163E+00 ( 12.901eV) - 0.4666571E+00 ( 12.698eV) - 0.4546828E+00 ( 12.373eV) - 0.4491374E+00 ( 12.222eV) - 0.4449220E+00 ( 12.107eV) - 0.4352116E+00 ( 11.843eV) - 0.4156306E+00 ( 11.310eV) - 0.4143302E+00 ( 11.275eV) - 0.3882158E+00 ( 10.564eV) - 0.3593454E+00 ( 9.778eV) - 0.3495081E+00 ( 9.511eV) - 0.3366757E+00 ( 9.161eV) - 0.3310928E+00 ( 9.010eV) - 0.3198409E+00 ( 8.703eV) - 0.3030287E+00 ( 8.246eV) - 0.3023481E+00 ( 8.227eV) - 0.2879463E+00 ( 7.835eV) - 0.2814989E+00 ( 7.660eV) - 0.2603038E+00 ( 7.083eV) - 0.2351768E+00 ( 6.400eV) - 0.2131353E+00 ( 5.800eV) - 0.2060906E+00 ( 5.608eV) - 0.1779595E+00 ( 4.843eV) - 0.1751553E+00 ( 4.766eV) - 0.1687255E+00 ( 4.591eV) - 0.1259694E+00 ( 3.428eV) - -0.6376544E-01 ( -1.735eV) - -0.7675643E-01 ( -2.089eV) - -0.1249386E+00 ( -3.400eV) - -0.1409959E+00 ( -3.837eV) - -0.1515729E+00 ( -4.125eV) - -0.1790989E+00 ( -4.874eV) - -0.1793192E+00 ( -4.880eV) - -0.2256606E+00 ( -6.141eV) - -0.2471806E+00 ( -6.726eV) - -0.2778752E+00 ( -7.561eV) - -0.3025255E+00 ( -8.232eV) - -0.4043483E+00 ( -11.003eV) - - Total PSPW energy : -0.2088837226E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312151E+01 - main loop : 0.128980E+02 - epilogue : 0.368919E-01 - total : 0.160564E+02 - cputime/step: 0.153548E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103956E+00 0.123757E-02 - dot products : 0.239242E+01 0.284812E-01 - geodesic : 0.232248E+01 0.276485E-01 - ffm_dgemm : 0.452577E+00 0.538782E-02 - fmf_dgemm : 0.184499E+01 0.219642E-01 - m_diagonalize : 0.424867E-01 0.505794E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300866E+00 0.358174E-02 - local pseudopotentials : 0.559092E-03 0.665585E-05 - non-local pseudopotentials : 0.315655E+01 0.375780E-01 - hartree potentials : 0.118856E-01 0.141496E-03 - ion-ion interaction : 0.120328E+01 0.143248E-01 - structure factors : 0.978019E-01 0.116431E-02 - phase factors : 0.629425E-04 0.749316E-06 - masking and packing : 0.419547E+00 0.499461E-02 - queue fft : 0.395727E+01 0.471103E-01 - queue fft (serial) : 0.215395E+01 0.256423E-01 - queue fft (message passing): 0.149849E+01 0.178392E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:16 2011 <<< - Line search: - step= 1.00 grad=-5.7D-03 hess= 1.9D-02 energy= -208.883723 mode=bracket - new step= 0.15 predicted energy= -208.897868 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996406925773 48.00000000000000 3.5930742271261806E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.253 0.619 > - a2=< -0.119 11.063 0.108 > - a3=< -1.279 0.419 9.668 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.064 c= 9.761 - alpha= 86.905 beta= 92.306 gamma= 92.732 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63233200 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088846326E+03 -0.54444E-04 0.11817E-01 - 20 -0.2088847279E+03 -0.76120E-06 0.22556E-05 - 30 -0.2088847293E+03 -0.85984E-08 0.22007E-07 - 40 -0.2088847293E+03 -0.69258E-09 0.24643E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088847293E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306782703E+02 ( 0.48058E+00/electron) - hartree energy : 0.4547643670E+02 ( 0.94743E+00/electron) - exc-corr energy : -0.5277233072E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019430503E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491499640E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445815545E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4214194438E+01 ( -0.87796E-01/electron) - V_Coul (planewave) : 0.9095287339E+02 ( 0.18949E+01/electron) - V_xc. (planewave) : -0.6823926141E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453380315E+00 - - orbital energies: - 0.6059983E+00 ( 16.490eV) - 0.6042749E+00 ( 16.443eV) - 0.6022035E+00 ( 16.387eV) - 0.5696377E+00 ( 15.501eV) - 0.5638779E+00 ( 15.344eV) - 0.5539554E+00 ( 15.074eV) - 0.5255507E+00 ( 14.301eV) - 0.5118870E+00 ( 13.929eV) - 0.4934446E+00 ( 13.427eV) - 0.4904451E+00 ( 13.346eV) - 0.4742024E+00 ( 12.904eV) - 0.4675225E+00 ( 12.722eV) - 0.4555223E+00 ( 12.395eV) - 0.4483942E+00 ( 12.202eV) - 0.4446359E+00 ( 12.099eV) - 0.4356340E+00 ( 11.854eV) - 0.4149256E+00 ( 11.291eV) - 0.4147910E+00 ( 11.287eV) - 0.3892396E+00 ( 10.592eV) - 0.3595253E+00 ( 9.783eV) - 0.3493819E+00 ( 9.507eV) - 0.3374936E+00 ( 9.184eV) - 0.3307071E+00 ( 8.999eV) - 0.3194490E+00 ( 8.693eV) - 0.3031830E+00 ( 8.250eV) - 0.3026346E+00 ( 8.235eV) - 0.2880309E+00 ( 7.838eV) - 0.2822319E+00 ( 7.680eV) - 0.2612648E+00 ( 7.109eV) - 0.2352400E+00 ( 6.401eV) - 0.2140061E+00 ( 5.823eV) - 0.2062123E+00 ( 5.611eV) - 0.1781005E+00 ( 4.846eV) - 0.1749404E+00 ( 4.760eV) - 0.1698494E+00 ( 4.622eV) - 0.1261235E+00 ( 3.432eV) - -0.6327291E-01 ( -1.722eV) - -0.7600138E-01 ( -2.068eV) - -0.1258760E+00 ( -3.425eV) - -0.1411147E+00 ( -3.840eV) - -0.1513766E+00 ( -4.119eV) - -0.1781939E+00 ( -4.849eV) - -0.1784314E+00 ( -4.855eV) - -0.2257276E+00 ( -6.142eV) - -0.2471954E+00 ( -6.727eV) - -0.2771400E+00 ( -7.541eV) - -0.3025725E+00 ( -8.233eV) - -0.4037013E+00 ( -10.985eV) - - Total PSPW energy : -0.2088847293E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312283E+01 - main loop : 0.128273E+02 - epilogue : 0.402589E-01 - total : 0.159904E+02 - cputime/step: 0.150910E+00 ( 85 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.106396E+00 0.125172E-02 - dot products : 0.234138E+01 0.275457E-01 - geodesic : 0.235742E+01 0.277344E-01 - ffm_dgemm : 0.466880E+00 0.549270E-02 - fmf_dgemm : 0.186856E+01 0.219831E-01 - m_diagonalize : 0.436246E-01 0.513231E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.305452E+00 0.359355E-02 - local pseudopotentials : 0.591993E-03 0.696463E-05 - non-local pseudopotentials : 0.304500E+01 0.358235E-01 - hartree potentials : 0.113075E-01 0.133029E-03 - ion-ion interaction : 0.120325E+01 0.141558E-01 - structure factors : 0.955057E-01 0.112360E-02 - phase factors : 0.641346E-04 0.754525E-06 - masking and packing : 0.447889E+00 0.526928E-02 - queue fft : 0.406722E+01 0.478496E-01 - queue fft (serial) : 0.219696E+01 0.258465E-01 - queue fft (message passing): 0.156696E+01 0.184348E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:32 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.062 c= 9.762 - alpha= 86.916 beta= 92.315 gamma= 92.715 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63238622 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088976522E+03 -0.13749E-05 0.22547E-03 - 20 -0.2088976547E+03 -0.17873E-07 0.69374E-07 - 30 -0.2088976547E+03 -0.89631E-09 0.57239E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088976547E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2306905965E+02 ( 0.48061E+00/electron) - hartree energy : 0.4548361920E+02 ( 0.94758E+00/electron) - exc-corr energy : -0.5277534522E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019510753E+03 ( -0.96167E+01/ion) - - kinetic (planewave) : 0.1491849786E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446089345E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4230897405E+01 ( -0.88144E-01/electron) - V_Coul (planewave) : 0.9096723839E+02 ( 0.18952E+01/electron) - V_xc. (planewave) : -0.6824332541E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453660692E+00 - - orbital energies: - 0.6054412E+00 ( 16.475eV) - 0.6045796E+00 ( 16.452eV) - 0.6025419E+00 ( 16.396eV) - 0.5695001E+00 ( 15.497eV) - 0.5640793E+00 ( 15.349eV) - 0.5534552E+00 ( 15.060eV) - 0.5255827E+00 ( 14.302eV) - 0.5117262E+00 ( 13.925eV) - 0.4935064E+00 ( 13.429eV) - 0.4905878E+00 ( 13.350eV) - 0.4742323E+00 ( 12.905eV) - 0.4673317E+00 ( 12.717eV) - 0.4557523E+00 ( 12.402eV) - 0.4484228E+00 ( 12.202eV) - 0.4446368E+00 ( 12.099eV) - 0.4353827E+00 ( 11.847eV) - 0.4149506E+00 ( 11.291eV) - 0.4148062E+00 ( 11.288eV) - 0.3894832E+00 ( 10.598eV) - 0.3595214E+00 ( 9.783eV) - 0.3493447E+00 ( 9.506eV) - 0.3374770E+00 ( 9.183eV) - 0.3305210E+00 ( 8.994eV) - 0.3193629E+00 ( 8.690eV) - 0.3030113E+00 ( 8.245eV) - 0.3025260E+00 ( 8.232eV) - 0.2879771E+00 ( 7.836eV) - 0.2822852E+00 ( 7.681eV) - 0.2614676E+00 ( 7.115eV) - 0.2353185E+00 ( 6.403eV) - 0.2140636E+00 ( 5.825eV) - 0.2061951E+00 ( 5.611eV) - 0.1781087E+00 ( 4.847eV) - 0.1747301E+00 ( 4.755eV) - 0.1698771E+00 ( 4.623eV) - 0.1259904E+00 ( 3.428eV) - -0.6309677E-01 ( -1.717eV) - -0.7578622E-01 ( -2.062eV) - -0.1258611E+00 ( -3.425eV) - -0.1410217E+00 ( -3.837eV) - -0.1512533E+00 ( -4.116eV) - -0.1780202E+00 ( -4.844eV) - -0.1782993E+00 ( -4.852eV) - -0.2256504E+00 ( -6.140eV) - -0.2471691E+00 ( -6.726eV) - -0.2769736E+00 ( -7.537eV) - -0.3025108E+00 ( -8.232eV) - -0.4036045E+00 ( -10.983eV) - - Total PSPW energy : -0.2088976547E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311100E+01 - main loop : 0.945537E+01 - epilogue : 0.367479E-01 - total : 0.126031E+02 - cputime/step: 0.152506E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.759838E-01 0.122554E-02 - dot products : 0.179936E+01 0.290219E-01 - geodesic : 0.176233E+01 0.284247E-01 - ffm_dgemm : 0.336298E+00 0.542416E-02 - fmf_dgemm : 0.134140E+01 0.216355E-01 - m_diagonalize : 0.323603E-01 0.521941E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.221156E+00 0.356704E-02 - local pseudopotentials : 0.598907E-03 0.965980E-05 - non-local pseudopotentials : 0.229223E+01 0.369715E-01 - hartree potentials : 0.882554E-02 0.142347E-03 - ion-ion interaction : 0.895837E+00 0.144490E-01 - structure factors : 0.726688E-01 0.117208E-02 - phase factors : 0.600815E-04 0.969056E-06 - masking and packing : 0.300546E+00 0.484751E-02 - queue fft : 0.288021E+01 0.464549E-01 - queue fft (serial) : 0.157952E+01 0.254761E-01 - queue fft (message passing): 0.107634E+01 0.173602E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:44 2011 <<< -warning: line search wanted E= -208.897868 found E= -208.884729 Backtracked to alpha= 0.04 - - -------- - Step 120 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19015849 5.12746797 3.35342774 - 2 Si 14.0000 4.05667515 6.09885399 7.04143848 - 3 Si 14.0000 1.13397535 9.95429549 4.30407657 - 4 Si 14.0000 4.11285829 1.27202647 6.09078965 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76890408 8.07298736 8.87510629 - 7 Mg 12.0000 4.47792956 3.15333460 1.51975993 - 8 O 8.0000 0.60684491 8.35886850 1.85005133 - 9 O 8.0000 4.63998873 2.86745346 8.54481488 - 10 O 8.0000 3.52218178 6.97000164 4.06832251 - 11 O 8.0000 1.72465186 4.25632032 6.32654371 - 12 O 8.0000 1.56467427 4.51104607 0.53081260 - 13 O 8.0000 3.68215937 6.71527589 9.86405362 - 14 O 8.0000 1.85630544 1.46591477 2.56959816 - 15 O 8.0000 3.39052820 9.76040719 7.82526806 - 16 O 8.0000 4.75244802 10.62965850 3.76071798 - 17 O 8.0000 0.49438562 0.59666346 6.63414824 - 18 O 8.0000 0.02237461 7.59846306 5.78743633 - 19 O 8.0000 5.22445903 3.62785890 4.60742989 - 20 H 1.0000 4.89589641 7.44174058 2.67545746 - 21 H 1.0000 0.35093724 3.78458138 7.71940876 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.417 9.669 > - a= 6.678 b= 11.062 c= 9.762 - alpha= 86.916 beta= 92.315 gamma= 92.715 - omega= 718.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:44 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.062 c= 9.762 - alpha= 86.916 beta= 92.315 gamma= 92.715 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63238622 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088976547E+03 -0.36032E-09 0.34855E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:19:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088976547E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2306906057E+02 ( 0.48061E+00/electron) - hartree energy : 0.4548362016E+02 ( 0.94758E+00/electron) - exc-corr energy : -0.5277534535E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019510753E+03 ( -0.96167E+01/ion) - - kinetic (planewave) : 0.1491849796E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446089362E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4230897551E+01 ( -0.88144E-01/electron) - V_Coul (planewave) : 0.9096724033E+02 ( 0.18952E+01/electron) - V_xc. (planewave) : -0.6824332559E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453660642E+00 - - orbital energies: - 0.6054413E+00 ( 16.475eV) - 0.6045796E+00 ( 16.452eV) - 0.6025419E+00 ( 16.396eV) - 0.5695001E+00 ( 15.497eV) - 0.5640793E+00 ( 15.350eV) - 0.5534552E+00 ( 15.060eV) - 0.5255828E+00 ( 14.302eV) - 0.5117262E+00 ( 13.925eV) - 0.4935064E+00 ( 13.429eV) - 0.4905879E+00 ( 13.350eV) - 0.4742323E+00 ( 12.905eV) - 0.4673317E+00 ( 12.717eV) - 0.4557523E+00 ( 12.402eV) - 0.4484228E+00 ( 12.202eV) - 0.4446369E+00 ( 12.099eV) - 0.4353827E+00 ( 11.847eV) - 0.4149506E+00 ( 11.291eV) - 0.4148062E+00 ( 11.288eV) - 0.3894832E+00 ( 10.598eV) - 0.3595214E+00 ( 9.783eV) - 0.3493447E+00 ( 9.506eV) - 0.3374770E+00 ( 9.183eV) - 0.3305210E+00 ( 8.994eV) - 0.3193630E+00 ( 8.690eV) - 0.3030113E+00 ( 8.245eV) - 0.3025261E+00 ( 8.232eV) - 0.2879771E+00 ( 7.836eV) - 0.2822852E+00 ( 7.681eV) - 0.2614676E+00 ( 7.115eV) - 0.2353185E+00 ( 6.403eV) - 0.2140636E+00 ( 5.825eV) - 0.2061951E+00 ( 5.611eV) - 0.1781087E+00 ( 4.847eV) - 0.1747302E+00 ( 4.755eV) - 0.1698772E+00 ( 4.623eV) - 0.1259905E+00 ( 3.428eV) - -0.6309676E-01 ( -1.717eV) - -0.7578625E-01 ( -2.062eV) - -0.1258611E+00 ( -3.425eV) - -0.1410217E+00 ( -3.837eV) - -0.1512533E+00 ( -4.116eV) - -0.1780201E+00 ( -4.844eV) - -0.1782993E+00 ( -4.852eV) - -0.2256504E+00 ( -6.140eV) - -0.2471691E+00 ( -6.726eV) - -0.2769737E+00 ( -7.537eV) - -0.3025108E+00 ( -8.232eV) - -0.4036045E+00 ( -10.983eV) - - Total PSPW energy : -0.2088976547E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00207 0.00434 0.00623 ) - 2 Si ( 0.00207 -0.00434 -0.00623 ) - 3 Si ( 0.00389 0.00117 -0.00260 ) - 4 Si ( -0.00389 -0.00117 0.00260 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00207 0.00241 -0.00133 ) - 7 Mg ( 0.00207 -0.00241 0.00133 ) - 8 O ( -0.00092 0.00606 -0.00840 ) - 9 O ( 0.00092 -0.00606 0.00840 ) - 10 O ( -0.00196 -0.00061 0.01353 ) - 11 O ( 0.00196 0.00061 -0.01353 ) - 12 O ( 0.00195 0.00467 0.01028 ) - 13 O ( -0.00195 -0.00467 -0.01028 ) - 14 O ( -0.02295 -0.00718 0.01191 ) - 15 O ( 0.02295 0.00718 -0.01191 ) - 16 O ( -0.01098 -0.02581 0.02109 ) - 17 O ( 0.01098 0.02581 -0.02109 ) - 18 O ( -0.01178 -0.02839 0.01967 ) - 19 O ( 0.01178 0.02839 -0.01967 ) - 20 H ( 0.00026 -0.00153 -0.00271 ) - 21 H ( -0.00026 0.00153 0.00271 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.873715E-01 - |F|/nion = 0.416055E-02 - max|Fatom|= 0.364917E-01 ( 1.876eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01620 0.02543 -0.00603 ) - ( 0.04067 -0.01288 -0.00228 ) - ( -0.00402 -0.00050 0.01477 ) - =================================================== - |S| = 0.54820E-01 - pressure = 0.603E-02 au - = 0.177E+01 Mbar - = 0.177E+03 GPa - = 0.175E+07 atm - - - dE/da = 0.01422 - dE/db = -0.01316 - dE/dc = 0.01532 - dE/dalpha = 0.03010 - dE/dbeta = 0.03974 - dE/dgamma = -0.27702 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222880E+00 - main loop : 0.565914E+01 - epilogue : 0.404170E-01 - total : 0.592244E+01 - cputime/step: 0.141479E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.359280E-01 0.898200E-02 - dot products : 0.330443E+00 0.826108E-01 - geodesic : 0.442860E-01 0.110715E-01 - ffm_dgemm : 0.144289E-01 0.360721E-02 - fmf_dgemm : 0.406249E-01 0.101562E-01 - m_diagonalize : 0.245690E-02 0.614226E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142620E-01 0.356549E-02 - local pseudopotentials : 0.509715E-02 0.127429E-02 - non-local pseudopotentials : 0.550861E+00 0.137715E+00 - hartree potentials : 0.563622E-03 0.140905E-03 - ion-ion interaction : 0.126229E+01 0.315573E+00 - structure factors : 0.326197E-01 0.815493E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.470700E-01 0.117675E-01 - queue fft : 0.183316E+00 0.458291E-01 - queue fft (serial) : 0.100966E+00 0.252416E-01 - queue fft (message passing): 0.679660E-01 0.169915E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:19:50 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 120 -208.89765471 -2.1D-04 0.31045 0.10026 0.00014 0.00068 8950.5 - ok ok - - Forcing step in negative mode 1 eval=-4.4D+00 grad= 1.3D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-3.8D+00 grad= 3.5D-02 step=-9.2D-03 - Forcing step in negative mode 3 eval=-2.2D+00 grad=-6.1D-04 step= 9.0D-03 - Taking step in negative mode 4 eval=-1.8D-01 grad=-1.7D-03 step= 9.4D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:19:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990486178664 47.99999999999999 9.5138213360712598E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.627 > - a2=< -0.131 11.081 0.108 > - a3=< -1.277 0.427 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.082 c= 9.754 - alpha= 86.850 beta= 92.233 gamma= 92.861 - omega= 719.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63181063 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:19:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088839267E+03 -0.86252E-04 0.18287E-01 - 20 -0.2088840750E+03 -0.11381E-05 0.34069E-05 - 30 -0.2088840771E+03 -0.13314E-07 0.34192E-07 - 40 -0.2088840771E+03 -0.72004E-09 0.40766E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088840771E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2302998308E+02 ( 0.47979E+00/electron) - hartree energy : 0.4549432534E+02 ( 0.94780E+00/electron) - exc-corr energy : -0.5276515656E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018838519E+03 ( -0.96135E+01/ion) - - kinetic (planewave) : 0.1490967843E+03 ( 0.31062E+01/electron) - V_local (planewave) : -0.1446291293E+03 ( -0.30131E+01/electron) - V_nl (planewave) : -0.4197048982E+01 ( -0.87439E-01/electron) - V_Coul (planewave) : 0.9098865069E+02 ( 0.18956E+01/electron) - V_xc. (planewave) : -0.6822927358E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8455366882E+00 - - orbital energies: - 0.6075809E+00 ( 16.533eV) - 0.6018304E+00 ( 16.377eV) - 0.6002444E+00 ( 16.334eV) - 0.5695239E+00 ( 15.498eV) - 0.5622470E+00 ( 15.300eV) - 0.5514098E+00 ( 15.005eV) - 0.5242112E+00 ( 14.265eV) - 0.5122429E+00 ( 13.939eV) - 0.4933934E+00 ( 13.426eV) - 0.4898857E+00 ( 13.331eV) - 0.4741709E+00 ( 12.903eV) - 0.4664431E+00 ( 12.693eV) - 0.4547693E+00 ( 12.375eV) - 0.4494979E+00 ( 12.232eV) - 0.4448594E+00 ( 12.105eV) - 0.4348346E+00 ( 11.833eV) - 0.4155869E+00 ( 11.309eV) - 0.4142675E+00 ( 11.273eV) - 0.3879397E+00 ( 10.556eV) - 0.3594820E+00 ( 9.782eV) - 0.3494956E+00 ( 9.510eV) - 0.3367930E+00 ( 9.165eV) - 0.3311241E+00 ( 9.010eV) - 0.3200128E+00 ( 8.708eV) - 0.3032602E+00 ( 8.252eV) - 0.3021099E+00 ( 8.221eV) - 0.2880151E+00 ( 7.837eV) - 0.2811012E+00 ( 7.649eV) - 0.2601711E+00 ( 7.080eV) - 0.2353261E+00 ( 6.404eV) - 0.2134579E+00 ( 5.809eV) - 0.2062477E+00 ( 5.612eV) - 0.1773594E+00 ( 4.826eV) - 0.1753979E+00 ( 4.773eV) - 0.1688904E+00 ( 4.596eV) - 0.1263673E+00 ( 3.439eV) - -0.6426642E-01 ( -1.749eV) - -0.7677407E-01 ( -2.089eV) - -0.1249894E+00 ( -3.401eV) - -0.1412408E+00 ( -3.843eV) - -0.1516788E+00 ( -4.127eV) - -0.1789924E+00 ( -4.871eV) - -0.1794288E+00 ( -4.883eV) - -0.2259894E+00 ( -6.150eV) - -0.2468920E+00 ( -6.718eV) - -0.2777222E+00 ( -7.557eV) - -0.3023794E+00 ( -8.228eV) - -0.4042053E+00 ( -10.999eV) - - Total PSPW energy : -0.2088840771E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314528E+01 - main loop : 0.132624E+02 - epilogue : 0.371642E-01 - total : 0.164448E+02 - cputime/step: 0.152441E+00 ( 87 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.107216E+00 0.123237E-02 - dot products : 0.252964E+01 0.290764E-01 - geodesic : 0.246465E+01 0.283293E-01 - ffm_dgemm : 0.462466E+00 0.531570E-02 - fmf_dgemm : 0.191607E+01 0.220238E-01 - m_diagonalize : 0.434763E-01 0.499728E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.310557E+00 0.356962E-02 - local pseudopotentials : 0.558138E-03 0.641538E-05 - non-local pseudopotentials : 0.331561E+01 0.381105E-01 - hartree potentials : 0.123470E-01 0.141919E-03 - ion-ion interaction : 0.119828E+01 0.137734E-01 - structure factors : 0.997348E-01 0.114638E-02 - phase factors : 0.619888E-04 0.712515E-06 - masking and packing : 0.421278E+00 0.484228E-02 - queue fft : 0.405933E+01 0.466590E-01 - queue fft (serial) : 0.222306E+01 0.255525E-01 - queue fft (message passing): 0.151939E+01 0.174643E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:07 2011 <<< - Line search: - step= 1.00 grad=-5.9D-03 hess= 2.0D-02 energy= -208.884077 mode=bracket - new step= 0.15 predicted energy= -208.898108 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996393361451 47.99999999999999 3.6066385490585162E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.253 0.619 > - a2=< -0.120 11.064 0.108 > - a3=< -1.279 0.419 9.668 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.065 c= 9.761 - alpha= 86.906 beta= 92.303 gamma= 92.737 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63229857 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088849349E+03 -0.62045E-04 0.13095E-01 - 20 -0.2088850431E+03 -0.85044E-06 0.25244E-05 - 30 -0.2088850446E+03 -0.98961E-08 0.25318E-07 - 40 -0.2088850446E+03 -0.78818E-09 0.27282E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088850446E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306553007E+02 ( 0.48053E+00/electron) - hartree energy : 0.4547520631E+02 ( 0.94740E+00/electron) - exc-corr energy : -0.5277177059E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019420901E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491465964E+03 ( 0.31072E+01/electron) - V_local (planewave) : -0.1445795698E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4213416849E+01 ( -0.87780E-01/electron) - V_Coul (planewave) : 0.9095041262E+02 ( 0.18948E+01/electron) - V_xc. (planewave) : -0.6823849230E+02 ( -0.14216E+01/electron) - Virial Coefficient : -0.8453499401E+00 - - orbital energies: - 0.6060272E+00 ( 16.491eV) - 0.6041474E+00 ( 16.440eV) - 0.6020699E+00 ( 16.383eV) - 0.5695442E+00 ( 15.498eV) - 0.5637924E+00 ( 15.342eV) - 0.5538430E+00 ( 15.071eV) - 0.5254897E+00 ( 14.299eV) - 0.5119174E+00 ( 13.930eV) - 0.4933953E+00 ( 13.426eV) - 0.4903712E+00 ( 13.344eV) - 0.4742016E+00 ( 12.904eV) - 0.4674483E+00 ( 12.720eV) - 0.4554938E+00 ( 12.395eV) - 0.4484694E+00 ( 12.204eV) - 0.4446374E+00 ( 12.099eV) - 0.4355612E+00 ( 11.852eV) - 0.4149473E+00 ( 11.291eV) - 0.4147566E+00 ( 11.286eV) - 0.3891427E+00 ( 10.589eV) - 0.3595357E+00 ( 9.784eV) - 0.3493916E+00 ( 9.508eV) - 0.3374797E+00 ( 9.183eV) - 0.3307291E+00 ( 9.000eV) - 0.3194894E+00 ( 8.694eV) - 0.3032128E+00 ( 8.251eV) - 0.3025830E+00 ( 8.234eV) - 0.2880408E+00 ( 7.838eV) - 0.2821386E+00 ( 7.677eV) - 0.2612023E+00 ( 7.108eV) - 0.2352580E+00 ( 6.402eV) - 0.2140224E+00 ( 5.824eV) - 0.2062297E+00 ( 5.612eV) - 0.1779999E+00 ( 4.844eV) - 0.1749862E+00 ( 4.762eV) - 0.1698307E+00 ( 4.621eV) - 0.1261780E+00 ( 3.434eV) - -0.6336642E-01 ( -1.724eV) - -0.7603524E-01 ( -2.069eV) - -0.1258410E+00 ( -3.424eV) - -0.1411494E+00 ( -3.841eV) - -0.1513972E+00 ( -4.120eV) - -0.1782574E+00 ( -4.851eV) - -0.1784428E+00 ( -4.856eV) - -0.2257723E+00 ( -6.144eV) - -0.2471432E+00 ( -6.725eV) - -0.2771449E+00 ( -7.542eV) - -0.3025448E+00 ( -8.233eV) - -0.4037040E+00 ( -10.985eV) - - Total PSPW energy : -0.2088850446E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318993E+01 - main loop : 0.128667E+02 - epilogue : 0.366349E-01 - total : 0.160933E+02 - cputime/step: 0.151373E+00 ( 85 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.106919E+00 0.125787E-02 - dot products : 0.237879E+01 0.279857E-01 - geodesic : 0.236939E+01 0.278752E-01 - ffm_dgemm : 0.463693E+00 0.545522E-02 - fmf_dgemm : 0.186769E+01 0.219729E-01 - m_diagonalize : 0.430884E-01 0.506923E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.304903E+00 0.358710E-02 - local pseudopotentials : 0.803947E-03 0.945821E-05 - non-local pseudopotentials : 0.309762E+01 0.364426E-01 - hartree potentials : 0.114443E-01 0.134639E-03 - ion-ion interaction : 0.119927E+01 0.141091E-01 - structure factors : 0.967739E-01 0.113852E-02 - phase factors : 0.560284E-04 0.659157E-06 - masking and packing : 0.437589E+00 0.514810E-02 - queue fft : 0.403839E+01 0.475105E-01 - queue fft (serial) : 0.219049E+01 0.257705E-01 - queue fft (message passing): 0.154468E+01 0.181727E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:23 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.913 beta= 92.312 gamma= 92.721 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63236430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088842917E+03 -0.10559E-05 0.24058E-03 - 20 -0.2088842935E+03 -0.14666E-07 0.42048E-07 - 30 -0.2088842936E+03 -0.67233E-09 0.39240E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088842936E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2307049876E+02 ( 0.48064E+00/electron) - hartree energy : 0.4547294437E+02 ( 0.94735E+00/electron) - exc-corr energy : -0.5277251875E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019488713E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1491519522E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445731408E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4214659269E+01 ( -0.87805E-01/electron) - V_Coul (planewave) : 0.9094588875E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823954207E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453221804E+00 - - orbital energies: - 0.6058789E+00 ( 16.487eV) - 0.6044006E+00 ( 16.447eV) - 0.6023096E+00 ( 16.390eV) - 0.5695323E+00 ( 15.498eV) - 0.5640001E+00 ( 15.347eV) - 0.5541471E+00 ( 15.079eV) - 0.5256548E+00 ( 14.304eV) - 0.5118839E+00 ( 13.929eV) - 0.4934727E+00 ( 13.428eV) - 0.4904730E+00 ( 13.347eV) - 0.4742183E+00 ( 12.904eV) - 0.4675937E+00 ( 12.724eV) - 0.4555978E+00 ( 12.398eV) - 0.4483679E+00 ( 12.201eV) - 0.4446150E+00 ( 12.099eV) - 0.4356591E+00 ( 11.855eV) - 0.4148588E+00 ( 11.289eV) - 0.4148390E+00 ( 11.288eV) - 0.3893381E+00 ( 10.595eV) - 0.3595507E+00 ( 9.784eV) - 0.3493547E+00 ( 9.507eV) - 0.3375639E+00 ( 9.186eV) - 0.3306740E+00 ( 8.998eV) - 0.3194169E+00 ( 8.692eV) - 0.3032056E+00 ( 8.251eV) - 0.3026548E+00 ( 8.236eV) - 0.2880393E+00 ( 7.838eV) - 0.2822844E+00 ( 7.681eV) - 0.2613490E+00 ( 7.112eV) - 0.2352552E+00 ( 6.402eV) - 0.2140824E+00 ( 5.826eV) - 0.2062302E+00 ( 5.612eV) - 0.1780975E+00 ( 4.846eV) - 0.1749317E+00 ( 4.760eV) - 0.1699436E+00 ( 4.624eV) - 0.1261502E+00 ( 3.433eV) - -0.6324544E-01 ( -1.721eV) - -0.7593900E-01 ( -2.066eV) - -0.1259656E+00 ( -3.428eV) - -0.1411381E+00 ( -3.841eV) - -0.1513647E+00 ( -4.119eV) - -0.1781077E+00 ( -4.847eV) - -0.1783714E+00 ( -4.854eV) - -0.2257524E+00 ( -6.143eV) - -0.2471971E+00 ( -6.727eV) - -0.2770743E+00 ( -7.540eV) - -0.3025750E+00 ( -8.234eV) - -0.4036449E+00 ( -10.984eV) - - Total PSPW energy : -0.2088842936E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311399E+01 - main loop : 0.955861E+01 - epilogue : 0.371749E-01 - total : 0.127098E+02 - cputime/step: 0.154171E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.774682E-01 0.124949E-02 - dot products : 0.179343E+01 0.289263E-01 - geodesic : 0.179921E+01 0.290196E-01 - ffm_dgemm : 0.347183E+00 0.559973E-02 - fmf_dgemm : 0.138394E+01 0.223217E-01 - m_diagonalize : 0.322652E-01 0.520406E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.222099E+00 0.358224E-02 - local pseudopotentials : 0.710011E-03 0.114518E-04 - non-local pseudopotentials : 0.230897E+01 0.372415E-01 - hartree potentials : 0.864196E-02 0.139386E-03 - ion-ion interaction : 0.900647E+00 0.145266E-01 - structure factors : 0.722473E-01 0.116528E-02 - phase factors : 0.689030E-04 0.111134E-05 - masking and packing : 0.320409E+00 0.516788E-02 - queue fft : 0.293183E+01 0.472876E-01 - queue fft (serial) : 0.159382E+01 0.257068E-01 - queue fft (message passing): 0.111681E+01 0.180130E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:36 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.251 0.617 > - a2=< -0.117 11.060 0.108 > - a3=< -1.280 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.023 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.061 c= 9.763 - alpha= 86.918 beta= 92.318 gamma= 92.710 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63240813 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088974226E+03 -0.90248E-06 0.13270E-03 - 20 -0.2088974242E+03 -0.11703E-07 0.46759E-07 - 30 -0.2088974243E+03 -0.92473E-09 0.36199E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:20:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088974243E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2307072105E+02 ( 0.48064E+00/electron) - hartree energy : 0.4548297695E+02 ( 0.94756E+00/electron) - exc-corr energy : -0.5277560138E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019532513E+03 ( -0.96168E+01/ion) - - kinetic (planewave) : 0.1491868545E+03 ( 0.31081E+01/electron) - V_local (planewave) : -0.1446070679E+03 ( -0.30126E+01/electron) - V_nl (planewave) : -0.4231335139E+01 ( -0.88153E-01/electron) - V_Coul (planewave) : 0.9096595389E+02 ( 0.18951E+01/electron) - V_xc. (planewave) : -0.6824368428E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453568772E+00 - - orbital energies: - 0.6054519E+00 ( 16.475eV) - 0.6046066E+00 ( 16.452eV) - 0.6026225E+00 ( 16.398eV) - 0.5694987E+00 ( 15.497eV) - 0.5641489E+00 ( 15.351eV) - 0.5535527E+00 ( 15.063eV) - 0.5256376E+00 ( 14.303eV) - 0.5117160E+00 ( 13.925eV) - 0.4935325E+00 ( 13.430eV) - 0.4906228E+00 ( 13.351eV) - 0.4742370E+00 ( 12.905eV) - 0.4673805E+00 ( 12.718eV) - 0.4557880E+00 ( 12.403eV) - 0.4483903E+00 ( 12.201eV) - 0.4446293E+00 ( 12.099eV) - 0.4354135E+00 ( 11.848eV) - 0.4149779E+00 ( 11.292eV) - 0.4147774E+00 ( 11.287eV) - 0.3895488E+00 ( 10.600eV) - 0.3595264E+00 ( 9.783eV) - 0.3493327E+00 ( 9.506eV) - 0.3375046E+00 ( 9.184eV) - 0.3305020E+00 ( 8.993eV) - 0.3193396E+00 ( 8.690eV) - 0.3030074E+00 ( 8.245eV) - 0.3025495E+00 ( 8.233eV) - 0.2879767E+00 ( 7.836eV) - 0.2823332E+00 ( 7.683eV) - 0.2615171E+00 ( 7.116eV) - 0.2353176E+00 ( 6.403eV) - 0.2140838E+00 ( 5.826eV) - 0.2061949E+00 ( 5.611eV) - 0.1781416E+00 ( 4.848eV) - 0.1747113E+00 ( 4.754eV) - 0.1699136E+00 ( 4.624eV) - 0.1259803E+00 ( 3.428eV) - -0.6305569E-01 ( -1.716eV) - -0.7575392E-01 ( -2.061eV) - -0.1259024E+00 ( -3.426eV) - -0.1410179E+00 ( -3.837eV) - -0.1512424E+00 ( -4.116eV) - -0.1779699E+00 ( -4.843eV) - -0.1782753E+00 ( -4.851eV) - -0.2256435E+00 ( -6.140eV) - -0.2471874E+00 ( -6.726eV) - -0.2769502E+00 ( -7.536eV) - -0.3025211E+00 ( -8.232eV) - -0.4035849E+00 ( -10.982eV) - - Total PSPW energy : -0.2088974243E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310804E+01 - main loop : 0.898350E+01 - epilogue : 0.371420E-01 - total : 0.121287E+02 - cputime/step: 0.154888E+00 ( 58 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.724061E-01 0.124838E-02 - dot products : 0.169949E+01 0.293016E-01 - geodesic : 0.169020E+01 0.291414E-01 - ffm_dgemm : 0.324056E+00 0.558717E-02 - fmf_dgemm : 0.128268E+01 0.221152E-01 - m_diagonalize : 0.308876E-01 0.532545E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.207264E+00 0.357352E-02 - local pseudopotentials : 0.614166E-03 0.105891E-04 - non-local pseudopotentials : 0.214826E+01 0.370390E-01 - hartree potentials : 0.839829E-02 0.144798E-03 - ion-ion interaction : 0.898289E+00 0.154877E-01 - structure factors : 0.705636E-01 0.121661E-02 - phase factors : 0.591278E-04 0.101944E-05 - masking and packing : 0.287416E+00 0.495545E-02 - queue fft : 0.270342E+01 0.466106E-01 - queue fft (serial) : 0.147955E+01 0.255095E-01 - queue fft (message passing): 0.101629E+01 0.175222E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:20:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:20:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994657427104 48.00000000000001 5.3425728957279262E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.913 beta= 92.312 gamma= 92.721 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63236430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:20:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088842977E+03 -0.78826E-06 0.13141E-03 - 20 -0.2088842992E+03 -0.10273E-07 0.39334E-07 - 30 -0.2088842992E+03 -0.87213E-09 0.30335E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088842992E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2307031757E+02 ( 0.48063E+00/electron) - hartree energy : 0.4547317580E+02 ( 0.94736E+00/electron) - exc-corr energy : -0.5277258176E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019484866E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1491522976E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445739990E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4214705307E+01 ( -0.87806E-01/electron) - V_Coul (planewave) : 0.9094635159E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823962738E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453237534E+00 - - orbital energies: - 0.6058614E+00 ( 16.486eV) - 0.6044051E+00 ( 16.447eV) - 0.6023167E+00 ( 16.390eV) - 0.5695241E+00 ( 15.498eV) - 0.5639947E+00 ( 15.347eV) - 0.5541457E+00 ( 15.079eV) - 0.5256543E+00 ( 14.304eV) - 0.5118834E+00 ( 13.929eV) - 0.4934697E+00 ( 13.428eV) - 0.4904623E+00 ( 13.346eV) - 0.4742134E+00 ( 12.904eV) - 0.4675919E+00 ( 12.724eV) - 0.4555964E+00 ( 12.398eV) - 0.4483723E+00 ( 12.201eV) - 0.4446067E+00 ( 12.098eV) - 0.4356562E+00 ( 11.855eV) - 0.4148603E+00 ( 11.289eV) - 0.4148392E+00 ( 11.288eV) - 0.3893351E+00 ( 10.594eV) - 0.3595493E+00 ( 9.784eV) - 0.3493479E+00 ( 9.506eV) - 0.3375580E+00 ( 9.185eV) - 0.3306725E+00 ( 8.998eV) - 0.3194152E+00 ( 8.692eV) - 0.3032049E+00 ( 8.251eV) - 0.3026558E+00 ( 8.236eV) - 0.2880389E+00 ( 7.838eV) - 0.2822818E+00 ( 7.681eV) - 0.2613516E+00 ( 7.112eV) - 0.2352556E+00 ( 6.402eV) - 0.2140819E+00 ( 5.826eV) - 0.2062295E+00 ( 5.612eV) - 0.1781084E+00 ( 4.847eV) - 0.1749323E+00 ( 4.760eV) - 0.1699434E+00 ( 4.624eV) - 0.1261507E+00 ( 3.433eV) - -0.6325410E-01 ( -1.721eV) - -0.7593749E-01 ( -2.066eV) - -0.1259776E+00 ( -3.428eV) - -0.1411417E+00 ( -3.841eV) - -0.1513711E+00 ( -4.119eV) - -0.1781139E+00 ( -4.847eV) - -0.1783712E+00 ( -4.854eV) - -0.2257503E+00 ( -6.143eV) - -0.2471980E+00 ( -6.727eV) - -0.2770744E+00 ( -7.540eV) - -0.3025729E+00 ( -8.233eV) - -0.4036450E+00 ( -10.984eV) - - Total PSPW energy : -0.2088842992E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315937E+01 - main loop : 0.905272E+01 - epilogue : 0.366681E-01 - total : 0.122488E+02 - cputime/step: 0.153436E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.766916E-01 0.129986E-02 - dot products : 0.163466E+01 0.277061E-01 - geodesic : 0.164096E+01 0.278130E-01 - ffm_dgemm : 0.338222E+00 0.573257E-02 - fmf_dgemm : 0.132856E+01 0.225179E-01 - m_diagonalize : 0.317054E-01 0.537379E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.211485E+00 0.358449E-02 - local pseudopotentials : 0.767946E-03 0.130160E-04 - non-local pseudopotentials : 0.213810E+01 0.362391E-01 - hartree potentials : 0.793552E-02 0.134500E-03 - ion-ion interaction : 0.898975E+00 0.152369E-01 - structure factors : 0.697050E-01 0.118144E-02 - phase factors : 0.550747E-04 0.933469E-06 - masking and packing : 0.319147E+00 0.540927E-02 - queue fft : 0.282653E+01 0.479073E-01 - queue fft (serial) : 0.152344E+01 0.258211E-01 - queue fft (message passing): 0.109455E+01 0.185517E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:00 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.913 beta= 92.312 gamma= 92.721 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63236430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088843101E+03 -0.74110E-08 0.14544E-05 - 20 -0.2088843101E+03 -0.84012E-09 0.27435E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088843101E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306995111E+02 ( 0.48062E+00/electron) - hartree energy : 0.4547363574E+02 ( 0.94737E+00/electron) - exc-corr energy : -0.5277270821E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019477156E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1491529966E+03 ( 0.31074E+01/electron) - V_local (planewave) : -0.1445756988E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4214819844E+01 ( -0.87809E-01/electron) - V_Coul (planewave) : 0.9094727148E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823979835E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453269352E+00 - - orbital energies: - 0.6058260E+00 ( 16.485eV) - 0.6044138E+00 ( 16.447eV) - 0.6023309E+00 ( 16.390eV) - 0.5695074E+00 ( 15.497eV) - 0.5639836E+00 ( 15.347eV) - 0.5541434E+00 ( 15.079eV) - 0.5256537E+00 ( 14.304eV) - 0.5118831E+00 ( 13.929eV) - 0.4934634E+00 ( 13.428eV) - 0.4904406E+00 ( 13.346eV) - 0.4742037E+00 ( 12.904eV) - 0.4675880E+00 ( 12.724eV) - 0.4555938E+00 ( 12.397eV) - 0.4483812E+00 ( 12.201eV) - 0.4445902E+00 ( 12.098eV) - 0.4356498E+00 ( 11.855eV) - 0.4148631E+00 ( 11.289eV) - 0.4148396E+00 ( 11.288eV) - 0.3893294E+00 ( 10.594eV) - 0.3595469E+00 ( 9.784eV) - 0.3493342E+00 ( 9.506eV) - 0.3375461E+00 ( 9.185eV) - 0.3306689E+00 ( 8.998eV) - 0.3194120E+00 ( 8.692eV) - 0.3032037E+00 ( 8.251eV) - 0.3026574E+00 ( 8.236eV) - 0.2880382E+00 ( 7.838eV) - 0.2822771E+00 ( 7.681eV) - 0.2613565E+00 ( 7.112eV) - 0.2352567E+00 ( 6.402eV) - 0.2140810E+00 ( 5.825eV) - 0.2062282E+00 ( 5.612eV) - 0.1781295E+00 ( 4.847eV) - 0.1749334E+00 ( 4.760eV) - 0.1699426E+00 ( 4.624eV) - 0.1261510E+00 ( 3.433eV) - -0.6327132E-01 ( -1.722eV) - -0.7593357E-01 ( -2.066eV) - -0.1260015E+00 ( -3.429eV) - -0.1411495E+00 ( -3.841eV) - -0.1513846E+00 ( -4.119eV) - -0.1781265E+00 ( -4.847eV) - -0.1783706E+00 ( -4.854eV) - -0.2257469E+00 ( -6.143eV) - -0.2471989E+00 ( -6.727eV) - -0.2770741E+00 ( -7.540eV) - -0.3025695E+00 ( -8.233eV) - -0.4036454E+00 ( -10.984eV) - - Total PSPW energy : -0.2088843101E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222684E+00 - main loop : 0.534487E+01 - epilogue : 0.404499E-01 - total : 0.560801E+01 - cputime/step: 0.157202E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.428150E-01 0.125926E-02 - dot products : 0.960682E+00 0.282554E-01 - geodesic : 0.901865E+00 0.265254E-01 - ffm_dgemm : 0.187828E+00 0.552434E-02 - fmf_dgemm : 0.750608E+00 0.220767E-01 - m_diagonalize : 0.178823E-01 0.525951E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.121279E+00 0.356704E-02 - local pseudopotentials : 0.598192E-03 0.175939E-04 - non-local pseudopotentials : 0.131777E+01 0.387579E-01 - hartree potentials : 0.490880E-02 0.144376E-03 - ion-ion interaction : 0.596842E+00 0.175542E-01 - structure factors : 0.448322E-01 0.131859E-02 - phase factors : 0.648499E-04 0.190735E-05 - masking and packing : 0.167830E+00 0.493618E-02 - queue fft : 0.158124E+01 0.465070E-01 - queue fft (serial) : 0.868024E+00 0.255301E-01 - queue fft (message passing): 0.588655E+00 0.173134E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:06 2011 <<< -warning: line search wanted E= -208.898108 found E= -208.885045 Giving up search, set alpha= 0.02 - - -------- - Step 121 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19007255 5.12775174 3.35348034 - 2 Si 14.0000 4.05654259 6.09894638 7.04140065 - 3 Si 14.0000 1.13372005 9.95468135 4.30413136 - 4 Si 14.0000 4.11289509 1.27201677 6.09074962 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76881172 8.07330307 8.87507555 - 7 Mg 12.0000 4.47780342 3.15339505 1.51980544 - 8 O 8.0000 0.60660540 8.35934716 1.84989319 - 9 O 8.0000 4.64000974 2.86735097 8.54498780 - 10 O 8.0000 3.52197147 6.97024539 4.06840766 - 11 O 8.0000 1.72464367 4.25645273 6.32647333 - 12 O 8.0000 1.56474416 4.51140496 0.53064411 - 13 O 8.0000 3.68187098 6.71529317 9.86423688 - 14 O 8.0000 1.85626099 1.46592141 2.56972711 - 15 O 8.0000 3.39035415 9.76077672 7.82515388 - 16 O 8.0000 4.75213730 10.62926170 3.76085435 - 17 O 8.0000 0.49447783 0.59743642 6.63402664 - 18 O 8.0000 0.02216621 7.59830491 5.78766593 - 19 O 8.0000 5.22444893 3.62839321 4.60721506 - 20 H 1.0000 4.89583220 7.44162458 2.67542548 - 21 H 1.0000 0.35078294 3.78507354 7.71945551 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.417 9.669 > - a= 6.678 b= 11.062 c= 9.762 - alpha= 86.915 beta= 92.314 gamma= 92.718 - omega= 718.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.062 c= 9.762 - alpha= 86.915 beta= 92.314 gamma= 92.718 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63237526 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088977662E+03 -0.35369E-06 0.32450E-04 - 20 -0.2088977669E+03 -0.48322E-08 0.19150E-07 - 30 -0.2088977669E+03 -0.63294E-09 0.13012E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088977669E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2306823496E+02 ( 0.48059E+00/electron) - hartree energy : 0.4548395412E+02 ( 0.94758E+00/electron) - exc-corr energy : -0.5277521773E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019499768E+03 ( -0.96167E+01/ion) - - kinetic (planewave) : 0.1491840489E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446098966E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4230678710E+01 ( -0.88139E-01/electron) - V_Coul (planewave) : 0.9096790824E+02 ( 0.18952E+01/electron) - V_xc. (planewave) : -0.6824314683E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453706336E+00 - - orbital energies: - 0.6054433E+00 ( 16.475eV) - 0.6045592E+00 ( 16.451eV) - 0.6025017E+00 ( 16.395eV) - 0.5695009E+00 ( 15.497eV) - 0.5640446E+00 ( 15.349eV) - 0.5534063E+00 ( 15.059eV) - 0.5255553E+00 ( 14.301eV) - 0.5117314E+00 ( 13.925eV) - 0.4934935E+00 ( 13.429eV) - 0.4905705E+00 ( 13.349eV) - 0.4742299E+00 ( 12.905eV) - 0.4673074E+00 ( 12.716eV) - 0.4557346E+00 ( 12.401eV) - 0.4484391E+00 ( 12.203eV) - 0.4446406E+00 ( 12.099eV) - 0.4353673E+00 ( 11.847eV) - 0.4149370E+00 ( 11.291eV) - 0.4148207E+00 ( 11.288eV) - 0.3894504E+00 ( 10.598eV) - 0.3595190E+00 ( 9.783eV) - 0.3493506E+00 ( 9.506eV) - 0.3374633E+00 ( 9.183eV) - 0.3305306E+00 ( 8.994eV) - 0.3193747E+00 ( 8.691eV) - 0.3030134E+00 ( 8.245eV) - 0.3025144E+00 ( 8.232eV) - 0.2879773E+00 ( 7.836eV) - 0.2822611E+00 ( 7.681eV) - 0.2614428E+00 ( 7.114eV) - 0.2353189E+00 ( 6.403eV) - 0.2140536E+00 ( 5.825eV) - 0.2061953E+00 ( 5.611eV) - 0.1780923E+00 ( 4.846eV) - 0.1747397E+00 ( 4.755eV) - 0.1698590E+00 ( 4.622eV) - 0.1259957E+00 ( 3.429eV) - -0.6311729E-01 ( -1.718eV) - -0.7580246E-01 ( -2.063eV) - -0.1258404E+00 ( -3.424eV) - -0.1410235E+00 ( -3.837eV) - -0.1512586E+00 ( -4.116eV) - -0.1780452E+00 ( -4.845eV) - -0.1783113E+00 ( -4.852eV) - -0.2256538E+00 ( -6.140eV) - -0.2471601E+00 ( -6.726eV) - -0.2769854E+00 ( -7.537eV) - -0.3025056E+00 ( -8.232eV) - -0.4036142E+00 ( -10.983eV) - - Total PSPW energy : -0.2088977669E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00194 0.00434 0.00608 ) - 2 Si ( 0.00194 -0.00434 -0.00608 ) - 3 Si ( 0.00383 0.00105 -0.00250 ) - 4 Si ( -0.00383 -0.00105 0.00250 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00204 0.00246 -0.00134 ) - 7 Mg ( 0.00204 -0.00246 0.00134 ) - 8 O ( -0.00093 0.00594 -0.00830 ) - 9 O ( 0.00093 -0.00594 0.00830 ) - 10 O ( -0.00197 -0.00059 0.01354 ) - 11 O ( 0.00197 0.00059 -0.01354 ) - 12 O ( 0.00172 0.00440 0.01057 ) - 13 O ( -0.00172 -0.00440 -0.01057 ) - 14 O ( -0.02290 -0.00715 0.01186 ) - 15 O ( 0.02290 0.00715 -0.01186 ) - 16 O ( -0.01089 -0.02532 0.02109 ) - 17 O ( 0.01089 0.02532 -0.02109 ) - 18 O ( -0.01150 -0.02769 0.01950 ) - 19 O ( 0.01150 0.02769 -0.01950 ) - 20 H ( 0.00024 -0.00151 -0.00272 ) - 21 H ( -0.00024 0.00151 0.00272 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.863719E-01 - |F|/nion = 0.411295E-02 - max|Fatom|= 0.357674E-01 ( 1.839eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01612 0.02536 -0.00595 ) - ( 0.04057 -0.01273 -0.00227 ) - ( -0.00390 -0.00049 0.01486 ) - =================================================== - |S| = 0.54663E-01 - pressure = 0.608E-02 au - = 0.179E+01 Mbar - = 0.179E+03 GPa - = 0.177E+07 atm - - - dE/da = 0.01415 - dE/db = -0.01300 - dE/dc = 0.01541 - dE/dalpha = 0.02999 - dE/dbeta = 0.03887 - dE/dgamma = -0.27631 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310769E+01 - main loop : 0.134720E+02 - epilogue : 0.368731E-01 - total : 0.166166E+02 - cputime/step: 0.236351E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.979674E-01 0.171873E-02 - dot products : 0.183845E+01 0.322535E-01 - geodesic : 0.162823E+01 0.285655E-01 - ffm_dgemm : 0.323043E+00 0.566742E-02 - fmf_dgemm : 0.125871E+01 0.220826E-01 - m_diagonalize : 0.298460E-01 0.523613E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205084E+00 0.359796E-02 - local pseudopotentials : 0.425601E-02 0.746668E-04 - non-local pseudopotentials : 0.239000E+01 0.419298E-01 - hartree potentials : 0.784135E-02 0.137568E-03 - ion-ion interaction : 0.185608E+01 0.325629E-01 - structure factors : 0.843623E-01 0.148004E-02 - phase factors : 0.658035E-04 0.115445E-05 - masking and packing : 0.312854E+00 0.548866E-02 - queue fft : 0.270388E+01 0.474365E-01 - queue fft (serial) : 0.146426E+01 0.256888E-01 - queue fft (message passing): 0.103739E+01 0.181998E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:22 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 121 -208.89776689 -1.1D-04 0.30278 0.09897 0.00007 0.00038 9042.4 - ok ok - - Forcing step in negative mode 1 eval=-4.6D+00 grad= 1.3D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.0D+00 grad= 3.6D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-2.3D+00 grad=-9.8D-04 step= 9.0D-03 - Taking step in negative mode 4 eval=-1.8D-01 grad=-2.0D-03 step= 1.1D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990490853400 48.00000000000000 9.5091466000951641E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.627 > - a2=< -0.132 11.081 0.108 > - a3=< -1.277 0.428 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.082 c= 9.754 - alpha= 86.839 beta= 92.232 gamma= 92.865 - omega= 719.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63179861 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088841757E+03 -0.83188E-04 0.17429E-01 - 20 -0.2088843178E+03 -0.10876E-05 0.32731E-05 - 30 -0.2088843197E+03 -0.12868E-07 0.33218E-07 - 40 -0.2088843197E+03 -0.93588E-09 0.36644E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088843197E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2303012061E+02 ( 0.47979E+00/electron) - hartree energy : 0.4548266995E+02 ( 0.94756E+00/electron) - exc-corr energy : -0.5276477145E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018957105E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1490957786E+03 ( 0.31062E+01/electron) - V_local (planewave) : -0.1446056841E+03 ( -0.30126E+01/electron) - V_nl (planewave) : -0.4196602224E+01 ( -0.87429E-01/electron) - V_Coul (planewave) : 0.9096533989E+02 ( 0.18951E+01/electron) - V_xc. (planewave) : -0.6822871162E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8455347239E+00 - - orbital energies: - 0.6072421E+00 ( 16.524eV) - 0.6017864E+00 ( 16.376eV) - 0.6001533E+00 ( 16.331eV) - 0.5691784E+00 ( 15.488eV) - 0.5622533E+00 ( 15.300eV) - 0.5514874E+00 ( 15.007eV) - 0.5242844E+00 ( 14.267eV) - 0.5122643E+00 ( 13.940eV) - 0.4933654E+00 ( 13.425eV) - 0.4897001E+00 ( 13.326eV) - 0.4742431E+00 ( 12.905eV) - 0.4664105E+00 ( 12.692eV) - 0.4548500E+00 ( 12.377eV) - 0.4497274E+00 ( 12.238eV) - 0.4448860E+00 ( 12.106eV) - 0.4347527E+00 ( 11.830eV) - 0.4154856E+00 ( 11.306eV) - 0.4142548E+00 ( 11.273eV) - 0.3879385E+00 ( 10.556eV) - 0.3595817E+00 ( 9.785eV) - 0.3493999E+00 ( 9.508eV) - 0.3369271E+00 ( 9.168eV) - 0.3311883E+00 ( 9.012eV) - 0.3200356E+00 ( 8.709eV) - 0.3034093E+00 ( 8.256eV) - 0.3020695E+00 ( 8.220eV) - 0.2880425E+00 ( 7.838eV) - 0.2809466E+00 ( 7.645eV) - 0.2601091E+00 ( 7.078eV) - 0.2354445E+00 ( 6.407eV) - 0.2136646E+00 ( 5.814eV) - 0.2063821E+00 ( 5.616eV) - 0.1770227E+00 ( 4.817eV) - 0.1754099E+00 ( 4.773eV) - 0.1689747E+00 ( 4.598eV) - 0.1266212E+00 ( 3.446eV) - -0.6443919E-01 ( -1.753eV) - -0.7665290E-01 ( -2.086eV) - -0.1250141E+00 ( -3.402eV) - -0.1413771E+00 ( -3.847eV) - -0.1517588E+00 ( -4.130eV) - -0.1788530E+00 ( -4.867eV) - -0.1794676E+00 ( -4.884eV) - -0.2261780E+00 ( -6.155eV) - -0.2467172E+00 ( -6.714eV) - -0.2775515E+00 ( -7.553eV) - -0.3022838E+00 ( -8.226eV) - -0.4041394E+00 ( -10.997eV) - - Total PSPW energy : -0.2088843197E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313069E+01 - main loop : 0.125690E+02 - epilogue : 0.356750E-01 - total : 0.157353E+02 - cputime/step: 0.153280E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103889E+00 0.126694E-02 - dot products : 0.230340E+01 0.280902E-01 - geodesic : 0.237151E+01 0.289208E-01 - ffm_dgemm : 0.468322E+00 0.571125E-02 - fmf_dgemm : 0.185353E+01 0.226040E-01 - m_diagonalize : 0.431447E-01 0.526155E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294926E+00 0.359666E-02 - local pseudopotentials : 0.593901E-03 0.724269E-05 - non-local pseudopotentials : 0.294244E+01 0.358834E-01 - hartree potentials : 0.108852E-01 0.132747E-03 - ion-ion interaction : 0.120792E+01 0.147307E-01 - structure factors : 0.943060E-01 0.115007E-02 - phase factors : 0.638962E-04 0.779222E-06 - masking and packing : 0.438948E+00 0.535303E-02 - queue fft : 0.394301E+01 0.480855E-01 - queue fft (serial) : 0.212339E+01 0.258950E-01 - queue fft (message passing): 0.152900E+01 0.186463E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:38 2011 <<< - Line search: - step= 1.00 grad=-5.8D-03 hess= 1.9D-02 energy= -208.884320 mode=bracket - new step= 0.15 predicted energy= -208.898207 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996393102087 48.00000000000000 3.6068979127890088E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.253 0.619 > - a2=< -0.120 11.064 0.108 > - a3=< -1.279 0.419 9.668 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.065 c= 9.761 - alpha= 86.903 beta= 92.301 gamma= 92.740 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63228811 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088850448E+03 -0.60046E-04 0.12516E-01 - 20 -0.2088851487E+03 -0.81333E-06 0.24342E-05 - 30 -0.2088851502E+03 -0.95684E-08 0.24590E-07 - 40 -0.2088851502E+03 -0.77107E-09 0.26701E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:21:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088851502E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306489484E+02 ( 0.48052E+00/electron) - hartree energy : 0.4547375823E+02 ( 0.94737E+00/electron) - exc-corr energy : -0.5277160757E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019429400E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491456919E+03 ( 0.31072E+01/electron) - V_local (planewave) : -0.1445769054E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4213147375E+01 ( -0.87774E-01/electron) - V_Coul (planewave) : 0.9094751645E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823826071E+02 ( -0.14216E+01/electron) - Virial Coefficient : -0.8453532613E+00 - - orbital energies: - 0.6060072E+00 ( 16.490eV) - 0.6041002E+00 ( 16.439eV) - 0.6020257E+00 ( 16.382eV) - 0.5694863E+00 ( 15.497eV) - 0.5637656E+00 ( 15.341eV) - 0.5538198E+00 ( 15.070eV) - 0.5254792E+00 ( 14.299eV) - 0.5119256E+00 ( 13.930eV) - 0.4933816E+00 ( 13.426eV) - 0.4903321E+00 ( 13.343eV) - 0.4742094E+00 ( 12.904eV) - 0.4674228E+00 ( 12.719eV) - 0.4554894E+00 ( 12.395eV) - 0.4485188E+00 ( 12.205eV) - 0.4446444E+00 ( 12.099eV) - 0.4355372E+00 ( 11.852eV) - 0.4149426E+00 ( 11.291eV) - 0.4147441E+00 ( 11.286eV) - 0.3891163E+00 ( 10.588eV) - 0.3595489E+00 ( 9.784eV) - 0.3493817E+00 ( 9.507eV) - 0.3374887E+00 ( 9.184eV) - 0.3307463E+00 ( 9.000eV) - 0.3195008E+00 ( 8.694eV) - 0.3032372E+00 ( 8.252eV) - 0.3025667E+00 ( 8.233eV) - 0.2880447E+00 ( 7.838eV) - 0.2820956E+00 ( 7.676eV) - 0.2611745E+00 ( 7.107eV) - 0.2352759E+00 ( 6.402eV) - 0.2140462E+00 ( 5.825eV) - 0.2062505E+00 ( 5.612eV) - 0.1779364E+00 ( 4.842eV) - 0.1749952E+00 ( 4.762eV) - 0.1698287E+00 ( 4.621eV) - 0.1262200E+00 ( 3.435eV) - -0.6340525E-01 ( -1.725eV) - -0.7602971E-01 ( -2.069eV) - -0.1258293E+00 ( -3.424eV) - -0.1411737E+00 ( -3.842eV) - -0.1514138E+00 ( -4.120eV) - -0.1782833E+00 ( -4.851eV) - -0.1784319E+00 ( -4.855eV) - -0.2258042E+00 ( -6.144eV) - -0.2471098E+00 ( -6.724eV) - -0.2771287E+00 ( -7.541eV) - -0.3025269E+00 ( -8.232eV) - -0.4037023E+00 ( -10.985eV) - - Total PSPW energy : -0.2088851502E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312089E+01 - main loop : 0.126808E+02 - epilogue : 0.409911E-01 - total : 0.158427E+02 - cputime/step: 0.152781E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102956E+00 0.124044E-02 - dot products : 0.236650E+01 0.285120E-01 - geodesic : 0.234257E+01 0.282237E-01 - ffm_dgemm : 0.457572E+00 0.551292E-02 - fmf_dgemm : 0.184825E+01 0.222680E-01 - m_diagonalize : 0.429780E-01 0.517808E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297483E+00 0.358413E-02 - local pseudopotentials : 0.560045E-03 0.674753E-05 - non-local pseudopotentials : 0.309325E+01 0.372681E-01 - hartree potentials : 0.116541E-01 0.140411E-03 - ion-ion interaction : 0.120267E+01 0.144900E-01 - structure factors : 0.969906E-01 0.116856E-02 - phase factors : 0.669956E-04 0.807176E-06 - masking and packing : 0.413718E+00 0.498455E-02 - queue fft : 0.390751E+01 0.470784E-01 - queue fft (serial) : 0.212889E+01 0.256493E-01 - queue fft (message passing): 0.147893E+01 0.178184E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:21:54 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:21:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.119 11.062 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.912 beta= 92.311 gamma= 92.724 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63235347 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:21:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088844178E+03 -0.10022E-05 0.22591E-03 - 20 -0.2088844195E+03 -0.13762E-07 0.39713E-07 - 30 -0.2088844195E+03 -0.99242E-09 0.35684E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088844195E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306971674E+02 ( 0.48062E+00/electron) - hartree energy : 0.4547284842E+02 ( 0.94735E+00/electron) - exc-corr energy : -0.5277238515E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019482566E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1491510593E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445732430E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4214442534E+01 ( -0.87801E-01/electron) - V_Coul (planewave) : 0.9094569683E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823935386E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453264976E+00 - - orbital energies: - 0.6058892E+00 ( 16.487eV) - 0.6043599E+00 ( 16.446eV) - 0.6022685E+00 ( 16.389eV) - 0.5695188E+00 ( 15.498eV) - 0.5639673E+00 ( 15.346eV) - 0.5541036E+00 ( 15.078eV) - 0.5256316E+00 ( 14.303eV) - 0.5118898E+00 ( 13.929eV) - 0.4934595E+00 ( 13.428eV) - 0.4904505E+00 ( 13.346eV) - 0.4742181E+00 ( 12.904eV) - 0.4675691E+00 ( 12.723eV) - 0.4555835E+00 ( 12.397eV) - 0.4483926E+00 ( 12.201eV) - 0.4446196E+00 ( 12.099eV) - 0.4356413E+00 ( 11.854eV) - 0.4148685E+00 ( 11.289eV) - 0.4148256E+00 ( 11.288eV) - 0.3893071E+00 ( 10.594eV) - 0.3595521E+00 ( 9.784eV) - 0.3493568E+00 ( 9.507eV) - 0.3375556E+00 ( 9.185eV) - 0.3306853E+00 ( 8.998eV) - 0.3194288E+00 ( 8.692eV) - 0.3032125E+00 ( 8.251eV) - 0.3026418E+00 ( 8.235eV) - 0.2880406E+00 ( 7.838eV) - 0.2822555E+00 ( 7.681eV) - 0.2613238E+00 ( 7.111eV) - 0.2352600E+00 ( 6.402eV) - 0.2140808E+00 ( 5.825eV) - 0.2062353E+00 ( 5.612eV) - 0.1780694E+00 ( 4.846eV) - 0.1749407E+00 ( 4.760eV) - 0.1699291E+00 ( 4.624eV) - 0.1261641E+00 ( 3.433eV) - -0.6327028E-01 ( -1.722eV) - -0.7594964E-01 ( -2.067eV) - -0.1259471E+00 ( -3.427eV) - -0.1411457E+00 ( -3.841eV) - -0.1513728E+00 ( -4.119eV) - -0.1781328E+00 ( -4.847eV) - -0.1783776E+00 ( -4.854eV) - -0.2257628E+00 ( -6.143eV) - -0.2471818E+00 ( -6.726eV) - -0.2770791E+00 ( -7.540eV) - -0.3025666E+00 ( -8.233eV) - -0.4036518E+00 ( -10.984eV) - - Total PSPW energy : -0.2088844195E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310623E+01 - main loop : 0.910628E+01 - epilogue : 0.374880E-01 - total : 0.122500E+02 - cputime/step: 0.157005E+00 ( 58 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.716281E-01 0.123497E-02 - dot products : 0.173840E+01 0.299723E-01 - geodesic : 0.171458E+01 0.295617E-01 - ffm_dgemm : 0.322872E+00 0.556675E-02 - fmf_dgemm : 0.130621E+01 0.225209E-01 - m_diagonalize : 0.307322E-01 0.529865E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.207050E+00 0.356983E-02 - local pseudopotentials : 0.591040E-03 0.101903E-04 - non-local pseudopotentials : 0.225217E+01 0.388306E-01 - hartree potentials : 0.843859E-02 0.145493E-03 - ion-ion interaction : 0.899212E+00 0.155037E-01 - structure factors : 0.715036E-01 0.123282E-02 - phase factors : 0.660419E-04 0.113865E-05 - masking and packing : 0.280670E+00 0.483914E-02 - queue fft : 0.269532E+01 0.464711E-01 - queue fft (serial) : 0.147854E+01 0.254921E-01 - queue fft (message passing): 0.100477E+01 0.173236E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.251 0.618 > - a2=< -0.118 11.060 0.108 > - a3=< -1.280 0.417 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.569 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.061 c= 9.763 - alpha= 86.917 beta= 92.317 gamma= 92.712 - omega= 718.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63239705 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088975414E+03 -0.86924E-06 0.12579E-03 - 20 -0.2088975430E+03 -0.11215E-07 0.44893E-07 - 30 -0.2088975430E+03 -0.88164E-09 0.35027E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088975430E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2306984466E+02 ( 0.48062E+00/electron) - hartree energy : 0.4548375274E+02 ( 0.94758E+00/electron) - exc-corr energy : -0.5277548302E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019516711E+03 ( -0.96167E+01/ion) - - kinetic (planewave) : 0.1491859192E+03 ( 0.31080E+01/electron) - V_local (planewave) : -0.1446089283E+03 ( -0.30127E+01/electron) - V_nl (planewave) : -0.4231132557E+01 ( -0.88149E-01/electron) - V_Coul (planewave) : 0.9096750549E+02 ( 0.18952E+01/electron) - V_xc. (planewave) : -0.6824351920E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453617822E+00 - - orbital energies: - 0.6054503E+00 ( 16.475eV) - 0.6046016E+00 ( 16.452eV) - 0.6025832E+00 ( 16.397eV) - 0.5695152E+00 ( 15.497eV) - 0.5641122E+00 ( 15.350eV) - 0.5534968E+00 ( 15.062eV) - 0.5256059E+00 ( 14.303eV) - 0.5117205E+00 ( 13.925eV) - 0.4935196E+00 ( 13.429eV) - 0.4906106E+00 ( 13.350eV) - 0.4742320E+00 ( 12.905eV) - 0.4673565E+00 ( 12.718eV) - 0.4557670E+00 ( 12.402eV) - 0.4483985E+00 ( 12.202eV) - 0.4446323E+00 ( 12.099eV) - 0.4354000E+00 ( 11.848eV) - 0.4149639E+00 ( 11.292eV) - 0.4147968E+00 ( 11.287eV) - 0.3895144E+00 ( 10.599eV) - 0.3595200E+00 ( 9.783eV) - 0.3493427E+00 ( 9.506eV) - 0.3374852E+00 ( 9.184eV) - 0.3305096E+00 ( 8.994eV) - 0.3193516E+00 ( 8.690eV) - 0.3030035E+00 ( 8.245eV) - 0.3025389E+00 ( 8.233eV) - 0.2879761E+00 ( 7.836eV) - 0.2823139E+00 ( 7.682eV) - 0.2614932E+00 ( 7.116eV) - 0.2353137E+00 ( 6.403eV) - 0.2140652E+00 ( 5.825eV) - 0.2061898E+00 ( 5.611eV) - 0.1781370E+00 ( 4.847eV) - 0.1747208E+00 ( 4.754eV) - 0.1698913E+00 ( 4.623eV) - 0.1259761E+00 ( 3.428eV) - -0.6307179E-01 ( -1.716eV) - -0.7577550E-01 ( -2.062eV) - -0.1258795E+00 ( -3.425eV) - -0.1410140E+00 ( -3.837eV) - -0.1512450E+00 ( -4.116eV) - -0.1779948E+00 ( -4.844eV) - -0.1782929E+00 ( -4.852eV) - -0.2256398E+00 ( -6.140eV) - -0.2471844E+00 ( -6.726eV) - -0.2769689E+00 ( -7.537eV) - -0.3025191E+00 ( -8.232eV) - -0.4035975E+00 ( -10.983eV) - - Total PSPW energy : -0.2088975430E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310971E+01 - main loop : 0.895427E+01 - epilogue : 0.392442E-01 - total : 0.121032E+02 - cputime/step: 0.154384E+00 ( 58 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.752568E-01 0.129753E-02 - dot products : 0.162041E+01 0.279382E-01 - geodesic : 0.172325E+01 0.297111E-01 - ffm_dgemm : 0.342847E+00 0.591115E-02 - fmf_dgemm : 0.132279E+01 0.228067E-01 - m_diagonalize : 0.315552E-01 0.544055E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.209551E+00 0.361295E-02 - local pseudopotentials : 0.658989E-03 0.113619E-04 - non-local pseudopotentials : 0.199403E+01 0.343799E-01 - hartree potentials : 0.762963E-02 0.131545E-03 - ion-ion interaction : 0.905994E+00 0.156206E-01 - structure factors : 0.671656E-01 0.115803E-02 - phase factors : 0.622272E-04 0.107288E-05 - masking and packing : 0.327481E+00 0.564622E-02 - queue fft : 0.280986E+01 0.484459E-01 - queue fft (serial) : 0.150462E+01 0.259417E-01 - queue fft (message passing): 0.110387E+01 0.190323E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:18 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994661405360 48.00000000000001 5.3385946401363071E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.119 11.062 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.912 beta= 92.311 gamma= 92.724 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63235347 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088844235E+03 -0.75921E-06 0.12485E-03 - 20 -0.2088844249E+03 -0.98328E-08 0.37701E-07 - 30 -0.2088844249E+03 -0.84256E-09 0.29453E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088844249E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306954792E+02 ( 0.48062E+00/electron) - hartree energy : 0.4547306141E+02 ( 0.94736E+00/electron) - exc-corr energy : -0.5277244437E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019479011E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1491513824E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445740378E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4214485512E+01 ( -0.87802E-01/electron) - V_Coul (planewave) : 0.9094612281E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823943402E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453279644E+00 - - orbital energies: - 0.6058727E+00 ( 16.487eV) - 0.6043644E+00 ( 16.446eV) - 0.6022752E+00 ( 16.389eV) - 0.5695121E+00 ( 15.497eV) - 0.5639625E+00 ( 15.346eV) - 0.5541023E+00 ( 15.078eV) - 0.5256312E+00 ( 14.303eV) - 0.5118893E+00 ( 13.929eV) - 0.4934560E+00 ( 13.428eV) - 0.4904403E+00 ( 13.346eV) - 0.4742137E+00 ( 12.904eV) - 0.4675674E+00 ( 12.723eV) - 0.4555821E+00 ( 12.397eV) - 0.4483971E+00 ( 12.202eV) - 0.4446123E+00 ( 12.099eV) - 0.4356376E+00 ( 11.854eV) - 0.4148699E+00 ( 11.289eV) - 0.4148259E+00 ( 11.288eV) - 0.3893035E+00 ( 10.594eV) - 0.3595513E+00 ( 9.784eV) - 0.3493512E+00 ( 9.506eV) - 0.3375500E+00 ( 9.185eV) - 0.3306834E+00 ( 8.998eV) - 0.3194281E+00 ( 8.692eV) - 0.3032119E+00 ( 8.251eV) - 0.3026420E+00 ( 8.235eV) - 0.2880398E+00 ( 7.838eV) - 0.2822542E+00 ( 7.681eV) - 0.2613253E+00 ( 7.111eV) - 0.2352605E+00 ( 6.402eV) - 0.2140797E+00 ( 5.825eV) - 0.2062335E+00 ( 5.612eV) - 0.1780796E+00 ( 4.846eV) - 0.1749422E+00 ( 4.760eV) - 0.1699289E+00 ( 4.624eV) - 0.1261645E+00 ( 3.433eV) - -0.6327817E-01 ( -1.722eV) - -0.7594818E-01 ( -2.067eV) - -0.1259578E+00 ( -3.428eV) - -0.1411487E+00 ( -3.841eV) - -0.1513789E+00 ( -4.119eV) - -0.1781387E+00 ( -4.847eV) - -0.1783774E+00 ( -4.854eV) - -0.2257615E+00 ( -6.143eV) - -0.2471835E+00 ( -6.726eV) - -0.2770784E+00 ( -7.540eV) - -0.3025648E+00 ( -8.233eV) - -0.4036516E+00 ( -10.984eV) - - Total PSPW energy : -0.2088844249E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311861E+01 - main loop : 0.906970E+01 - epilogue : 0.368481E-01 - total : 0.122252E+02 - cputime/step: 0.153724E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.724113E-01 0.122731E-02 - dot products : 0.168320E+01 0.285288E-01 - geodesic : 0.162795E+01 0.275923E-01 - ffm_dgemm : 0.323979E+00 0.549117E-02 - fmf_dgemm : 0.131537E+01 0.222945E-01 - m_diagonalize : 0.313053E-01 0.530599E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.210402E+00 0.356614E-02 - local pseudopotentials : 0.558853E-03 0.947209E-05 - non-local pseudopotentials : 0.224199E+01 0.379998E-01 - hartree potentials : 0.846529E-02 0.143479E-03 - ion-ion interaction : 0.894836E+00 0.151667E-01 - structure factors : 0.714259E-01 0.121061E-02 - phase factors : 0.679493E-04 0.115168E-05 - masking and packing : 0.284543E+00 0.482276E-02 - queue fft : 0.274876E+01 0.465892E-01 - queue fft (serial) : 0.150685E+01 0.255399E-01 - queue fft (message passing): 0.102580E+01 0.173864E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:30 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.119 11.062 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.912 beta= 92.311 gamma= 92.724 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63235347 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088844354E+03 -0.63938E-08 0.12429E-05 - 20 -0.2088844355E+03 -0.73106E-09 0.23535E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088844355E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2306921157E+02 ( 0.48061E+00/electron) - hartree energy : 0.4547349009E+02 ( 0.94736E+00/electron) - exc-corr energy : -0.5277256466E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019471888E+03 ( -0.96165E+01/ion) - - kinetic (planewave) : 0.1491520468E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445756213E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4214597547E+01 ( -0.87804E-01/electron) - V_Coul (planewave) : 0.9094698019E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823959654E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453309085E+00 - - orbital energies: - 0.6058393E+00 ( 16.486eV) - 0.6043731E+00 ( 16.446eV) - 0.6022887E+00 ( 16.389eV) - 0.5694984E+00 ( 15.497eV) - 0.5639528E+00 ( 15.346eV) - 0.5541003E+00 ( 15.078eV) - 0.5256307E+00 ( 14.303eV) - 0.5118892E+00 ( 13.929eV) - 0.4934491E+00 ( 13.428eV) - 0.4904196E+00 ( 13.345eV) - 0.4742049E+00 ( 12.904eV) - 0.4675640E+00 ( 12.723eV) - 0.4555799E+00 ( 12.397eV) - 0.4484062E+00 ( 12.202eV) - 0.4445977E+00 ( 12.098eV) - 0.4356298E+00 ( 11.854eV) - 0.4148726E+00 ( 11.289eV) - 0.4148267E+00 ( 11.288eV) - 0.3892965E+00 ( 10.593eV) - 0.3595499E+00 ( 9.784eV) - 0.3493397E+00 ( 9.506eV) - 0.3375386E+00 ( 9.185eV) - 0.3306793E+00 ( 8.998eV) - 0.3194271E+00 ( 8.692eV) - 0.3032108E+00 ( 8.251eV) - 0.3026422E+00 ( 8.235eV) - 0.2880384E+00 ( 7.838eV) - 0.2822521E+00 ( 7.681eV) - 0.2613280E+00 ( 7.111eV) - 0.2352615E+00 ( 6.402eV) - 0.2140777E+00 ( 5.825eV) - 0.2062302E+00 ( 5.612eV) - 0.1780995E+00 ( 4.846eV) - 0.1749453E+00 ( 4.761eV) - 0.1699282E+00 ( 4.624eV) - 0.1261645E+00 ( 3.433eV) - -0.6329380E-01 ( -1.722eV) - -0.7594431E-01 ( -2.067eV) - -0.1259791E+00 ( -3.428eV) - -0.1411555E+00 ( -3.841eV) - -0.1513917E+00 ( -4.120eV) - -0.1781504E+00 ( -4.848eV) - -0.1783764E+00 ( -4.854eV) - -0.2257596E+00 ( -6.143eV) - -0.2471860E+00 ( -6.726eV) - -0.2770766E+00 ( -7.540eV) - -0.3025619E+00 ( -8.233eV) - -0.4036516E+00 ( -10.984eV) - - Total PSPW energy : -0.2088844355E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222788E+00 - main loop : 0.533205E+01 - epilogue : 0.405250E-01 - total : 0.559536E+01 - cputime/step: 0.156825E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.444276E-01 0.130670E-02 - dot products : 0.929545E+00 0.273396E-01 - geodesic : 0.908961E+00 0.267341E-01 - ffm_dgemm : 0.193094E+00 0.567923E-02 - fmf_dgemm : 0.761035E+00 0.223834E-01 - m_diagonalize : 0.179679E-01 0.528469E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.121917E+00 0.358581E-02 - local pseudopotentials : 0.563145E-03 0.165631E-04 - non-local pseudopotentials : 0.124925E+01 0.367427E-01 - hartree potentials : 0.463724E-02 0.136389E-03 - ion-ion interaction : 0.605905E+00 0.178207E-01 - structure factors : 0.435548E-01 0.128102E-02 - phase factors : 0.631809E-04 0.185826E-05 - masking and packing : 0.187175E+00 0.550514E-02 - queue fft : 0.162537E+01 0.478050E-01 - queue fft (serial) : 0.876423E+00 0.257771E-01 - queue fft (message passing): 0.628124E+00 0.184742E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:36 2011 <<< -warning: line search wanted E= -208.898207 found E= -208.885150 Giving up search, set alpha= 0.02 - - -------- - Step 122 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19001013 5.12807375 3.35352034 - 2 Si 14.0000 4.05637423 6.09903555 7.04137277 - 3 Si 14.0000 1.13345851 9.95507301 4.30418871 - 4 Si 14.0000 4.11292586 1.27203629 6.09070440 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76868594 8.07365015 8.87503765 - 7 Mg 12.0000 4.47769843 3.15345915 1.51985546 - 8 O 8.0000 0.60633968 8.35984283 1.84972370 - 9 O 8.0000 4.64004469 2.86726647 8.54516941 - 10 O 8.0000 3.52176038 6.97050095 4.06851505 - 11 O 8.0000 1.72462399 4.25660835 6.32637806 - 12 O 8.0000 1.56481365 4.51172427 0.53049234 - 13 O 8.0000 3.68157071 6.71538503 9.86440077 - 14 O 8.0000 1.85620663 1.46593814 2.56983252 - 15 O 8.0000 3.39017774 9.76117115 7.82506059 - 16 O 8.0000 4.75184432 10.62888572 3.76099662 - 17 O 8.0000 0.49454005 0.59822358 6.63389649 - 18 O 8.0000 0.02194787 7.59819521 5.78788549 - 19 O 8.0000 5.22443649 3.62891409 4.60700762 - 20 H 1.0000 4.89573444 7.44148240 2.67530162 - 21 H 1.0000 0.35064993 3.78562690 7.71959149 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.418 9.669 > - a= 6.678 b= 11.063 c= 9.762 - alpha= 86.913 beta= 92.312 gamma= 92.721 - omega= 718.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.252 0.618 > - a2=< -0.118 11.061 0.108 > - a3=< -1.279 0.418 9.669 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.021 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.063 c= 9.762 - alpha= 86.913 beta= 92.312 gamma= 92.721 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63236437 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088842913E+03 -0.33924E-07 0.73407E-05 - 20 -0.2088842914E+03 -0.45902E-09 0.15038E-08 - 30 -0.2088842914E+03 -0.28790E-09 0.16592E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:22:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088842914E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2307052501E+02 ( 0.48064E+00/electron) - hartree energy : 0.4547271762E+02 ( 0.94735E+00/electron) - exc-corr energy : -0.5277251417E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2019491199E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1491519540E+03 ( 0.31073E+01/electron) - V_local (planewave) : -0.1445726779E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4214650975E+01 ( -0.87805E-01/electron) - V_Coul (planewave) : 0.9094543523E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6823953535E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8453220063E+00 - - orbital energies: - 0.6058737E+00 ( 16.487eV) - 0.6043997E+00 ( 16.447eV) - 0.6023090E+00 ( 16.390eV) - 0.5695246E+00 ( 15.498eV) - 0.5640012E+00 ( 15.347eV) - 0.5541505E+00 ( 15.079eV) - 0.5256569E+00 ( 14.304eV) - 0.5118841E+00 ( 13.929eV) - 0.4934726E+00 ( 13.428eV) - 0.4904703E+00 ( 13.346eV) - 0.4742196E+00 ( 12.904eV) - 0.4675937E+00 ( 12.724eV) - 0.4555994E+00 ( 12.398eV) - 0.4483719E+00 ( 12.201eV) - 0.4446154E+00 ( 12.099eV) - 0.4356583E+00 ( 11.855eV) - 0.4148564E+00 ( 11.289eV) - 0.4148391E+00 ( 11.288eV) - 0.3893388E+00 ( 10.595eV) - 0.3595526E+00 ( 9.784eV) - 0.3493526E+00 ( 9.506eV) - 0.3375668E+00 ( 9.186eV) - 0.3306751E+00 ( 8.998eV) - 0.3194169E+00 ( 8.692eV) - 0.3032085E+00 ( 8.251eV) - 0.3026545E+00 ( 8.236eV) - 0.2880398E+00 ( 7.838eV) - 0.2822820E+00 ( 7.681eV) - 0.2613486E+00 ( 7.112eV) - 0.2352574E+00 ( 6.402eV) - 0.2140865E+00 ( 5.826eV) - 0.2062328E+00 ( 5.612eV) - 0.1780918E+00 ( 4.846eV) - 0.1749318E+00 ( 4.760eV) - 0.1699460E+00 ( 4.625eV) - 0.1261551E+00 ( 3.433eV) - -0.6324786E-01 ( -1.721eV) - -0.7593656E-01 ( -2.066eV) - -0.1259668E+00 ( -3.428eV) - -0.1411408E+00 ( -3.841eV) - -0.1513659E+00 ( -4.119eV) - -0.1781077E+00 ( -4.847eV) - -0.1783685E+00 ( -4.854eV) - -0.2257558E+00 ( -6.143eV) - -0.2471941E+00 ( -6.727eV) - -0.2770709E+00 ( -7.540eV) - -0.3025731E+00 ( -8.233eV) - -0.4036433E+00 ( -10.984eV) - - Total PSPW energy : -0.2088842914E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00380 0.00300 0.00665 ) - 2 Si ( 0.00380 -0.00300 -0.00665 ) - 3 Si ( 0.00396 0.00107 -0.00237 ) - 4 Si ( -0.00396 -0.00107 0.00237 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00209 0.00241 -0.00137 ) - 7 Mg ( 0.00209 -0.00241 0.00137 ) - 8 O ( -0.00013 0.00625 -0.00841 ) - 9 O ( 0.00013 -0.00625 0.00841 ) - 10 O ( -0.01223 -0.00744 0.01747 ) - 11 O ( 0.01223 0.00744 -0.01747 ) - 12 O ( 0.00751 0.00827 0.00836 ) - 13 O ( -0.00751 -0.00827 -0.00836 ) - 14 O ( -0.02635 -0.00965 0.01342 ) - 15 O ( 0.02635 0.00965 -0.01342 ) - 16 O ( -0.01396 -0.02636 0.02216 ) - 17 O ( 0.01396 0.02636 -0.02216 ) - 18 O ( -0.02257 -0.03468 0.02403 ) - 19 O ( 0.02257 0.03468 -0.02403 ) - 20 H ( -0.00105 -0.00247 -0.00210 ) - 21 H ( 0.00105 0.00247 0.00210 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.105515E+00 - |F|/nion = 0.502451E-02 - max|Fatom|= 0.478523E-01 ( 2.461eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01770 0.02652 -0.00665 ) - ( 0.04228 -0.01258 -0.00291 ) - ( -0.00490 -0.00095 0.01411 ) - =================================================== - |S| = 0.56916E-01 - pressure = 0.641E-02 au - = 0.189E+01 Mbar - = 0.189E+03 GPa - = 0.186E+07 atm - - - dE/da = 0.01557 - dE/db = -0.01287 - dE/dc = 0.01472 - dE/dalpha = 0.03629 - dE/dbeta = 0.04664 - dE/dgamma = -0.28840 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310760E+01 - main loop : 0.123847E+02 - epilogue : 0.402079E-01 - total : 0.155325E+02 - cputime/step: 0.258014E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.860608E-01 0.179293E-02 - dot products : 0.162966E+01 0.339512E-01 - geodesic : 0.133432E+01 0.277984E-01 - ffm_dgemm : 0.258958E+00 0.539497E-02 - fmf_dgemm : 0.105295E+01 0.219365E-01 - m_diagonalize : 0.250840E-01 0.522584E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.171196E+00 0.356659E-02 - local pseudopotentials : 0.510716E-02 0.106399E-03 - non-local pseudopotentials : 0.223972E+01 0.466608E-01 - hartree potentials : 0.701952E-02 0.146240E-03 - ion-ion interaction : 0.186154E+01 0.387821E-01 - structure factors : 0.830820E-01 0.173087E-02 - phase factors : 0.607967E-04 0.126660E-05 - masking and packing : 0.250416E+00 0.521700E-02 - queue fft : 0.223622E+01 0.465880E-01 - queue fft (serial) : 0.122575E+01 0.255364E-01 - queue fft (message passing): 0.833881E+00 0.173725E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:22:52 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 122 -208.88429138 1.3D-02 0.37835 0.11823 0.00007 0.00038 9131.7 - ok ok - - Forcing step in negative mode 1 eval=-2.7D+03 grad= 7.0D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.9D+00 grad= 1.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.4D+00 grad= 3.8D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-2.4D+00 grad=-2.1D-03 step= 9.0D-03 - Taking step in negative mode 5 eval=-2.0D-01 grad=-2.3D-03 step= 1.1D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:22:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.253 0.620 > - a2=< -0.121 11.065 0.108 > - a3=< -1.279 0.419 9.667 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.066 c= 9.761 - alpha= 86.900 beta= 92.298 gamma= 92.747 - omega= 718.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63225366 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:22:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088889705E+03 -0.71479E-04 0.14489E-01 - 20 -0.2088890966E+03 -0.95430E-06 0.32650E-05 - 30 -0.2088890983E+03 -0.12904E-07 0.29457E-07 - 40 -0.2088890984E+03 -0.66109E-09 0.36813E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088890984E+03 ( -0.99471E+01/ion) - total orbital energy: 0.2308305624E+02 ( 0.48090E+00/electron) - hartree energy : 0.4551426772E+02 ( 0.94821E+00/electron) - exc-corr energy : -0.5276816770E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019229785E+03 ( -0.96154E+01/ion) - - kinetic (planewave) : 0.1491263544E+03 ( 0.31068E+01/electron) - V_local (planewave) : -0.1446316828E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4206891456E+01 ( -0.87644E-01/electron) - V_Coul (planewave) : 0.9102853543E+02 ( 0.18964E+01/electron) - V_xc. (planewave) : -0.6823325932E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8452114226E+00 - - orbital energies: - 0.6076308E+00 ( 16.535eV) - 0.6028801E+00 ( 16.405eV) - 0.6003426E+00 ( 16.336eV) - 0.5706528E+00 ( 15.528eV) - 0.5627390E+00 ( 15.313eV) - 0.5528362E+00 ( 15.044eV) - 0.5244212E+00 ( 14.270eV) - 0.5127655E+00 ( 13.953eV) - 0.4929781E+00 ( 13.415eV) - 0.4898049E+00 ( 13.328eV) - 0.4739055E+00 ( 12.896eV) - 0.4670743E+00 ( 12.710eV) - 0.4564621E+00 ( 12.421eV) - 0.4500514E+00 ( 12.247eV) - 0.4453599E+00 ( 12.119eV) - 0.4343492E+00 ( 11.819eV) - 0.4163280E+00 ( 11.329eV) - 0.4141753E+00 ( 11.270eV) - 0.3884383E+00 ( 10.570eV) - 0.3605760E+00 ( 9.812eV) - 0.3489160E+00 ( 9.495eV) - 0.3379934E+00 ( 9.197eV) - 0.3303451E+00 ( 8.989eV) - 0.3203619E+00 ( 8.718eV) - 0.3042924E+00 ( 8.280eV) - 0.3016125E+00 ( 8.207eV) - 0.2891014E+00 ( 7.867eV) - 0.2820310E+00 ( 7.675eV) - 0.2605235E+00 ( 7.089eV) - 0.2361181E+00 ( 6.425eV) - 0.2144865E+00 ( 5.837eV) - 0.2069393E+00 ( 5.631eV) - 0.1774627E+00 ( 4.829eV) - 0.1765445E+00 ( 4.804eV) - 0.1699356E+00 ( 4.624eV) - 0.1282304E+00 ( 3.489eV) - -0.6393701E-01 ( -1.740eV) - -0.7650462E-01 ( -2.082eV) - -0.1246905E+00 ( -3.393eV) - -0.1413122E+00 ( -3.845eV) - -0.1514324E+00 ( -4.121eV) - -0.1777410E+00 ( -4.837eV) - -0.1778135E+00 ( -4.839eV) - -0.2266235E+00 ( -6.167eV) - -0.2455329E+00 ( -6.681eV) - -0.2773405E+00 ( -7.547eV) - -0.3007612E+00 ( -8.184eV) - -0.4034481E+00 ( -10.978eV) - - Total PSPW energy : -0.2088890984E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316872E+01 - main loop : 0.126855E+02 - epilogue : 0.364509E-01 - total : 0.158906E+02 - cputime/step: 0.152837E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103286E+00 0.124441E-02 - dot products : 0.239598E+01 0.288672E-01 - geodesic : 0.245252E+01 0.295484E-01 - ffm_dgemm : 0.474462E+00 0.571641E-02 - fmf_dgemm : 0.185727E+01 0.223768E-01 - m_diagonalize : 0.438032E-01 0.527750E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297075E+00 0.357922E-02 - local pseudopotentials : 0.917196E-03 0.110506E-04 - non-local pseudopotentials : 0.297105E+01 0.357958E-01 - hartree potentials : 0.115013E-01 0.138570E-03 - ion-ion interaction : 0.119943E+01 0.144510E-01 - structure factors : 0.948932E-01 0.114329E-02 - phase factors : 0.548363E-04 0.660678E-06 - masking and packing : 0.421942E+00 0.508363E-02 - queue fft : 0.391619E+01 0.471830E-01 - queue fft (serial) : 0.212915E+01 0.256524E-01 - queue fft (message passing): 0.149278E+01 0.179853E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:07 2011 <<< - Line search: - step= 0.50 grad=-1.1D-02 hess= 3.3D-03 energy= -208.889098 mode=downhill - new step= 1.73 predicted energy= -208.893999 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.257 0.623 > - a2=< -0.127 11.074 0.108 > - a3=< -1.278 0.424 9.664 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.642 > - lattice: a= 6.677 b= 11.075 c= 9.757 - alpha= 86.868 beta= 92.264 gamma= 92.812 - omega= 719.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63198186 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088740405E+03 -0.40742E-03 0.86351E-01 - 20 -0.2088747595E+03 -0.53248E-05 0.18386E-04 - 30 -0.2088747693E+03 -0.74546E-07 0.17205E-06 - 40 -0.2088747695E+03 -0.12906E-08 0.23697E-08 - 50 -0.2088747695E+03 -0.71371E-09 0.37010E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088747695E+03 ( -0.99464E+01/ion) - total orbital energy: 0.2310898352E+02 ( 0.48144E+00/electron) - hartree energy : 0.4568381486E+02 ( 0.95175E+00/electron) - exc-corr energy : -0.5275604652E+02 ( -0.10991E+01/electron) - ion-ion energy : -0.2017596771E+03 ( -0.96076E+01/ion) - - kinetic (planewave) : 0.1490544945E+03 ( 0.31053E+01/electron) - V_local (planewave) : -0.1449361866E+03 ( -0.30195E+01/electron) - V_nl (planewave) : -0.4161168652E+01 ( -0.86691E-01/electron) - V_Coul (planewave) : 0.9136762971E+02 ( 0.19035E+01/electron) - V_xc. (planewave) : -0.6821578546E+02 ( -0.14212E+01/electron) - Virial Coefficient : -0.8449628534E+00 - - orbital energies: - 0.6132569E+00 ( 16.688eV) - 0.5995961E+00 ( 16.316eV) - 0.5956550E+00 ( 16.209eV) - 0.5732096E+00 ( 15.598eV) - 0.5600303E+00 ( 15.239eV) - 0.5491784E+00 ( 14.944eV) - 0.5216978E+00 ( 14.196eV) - 0.5153438E+00 ( 14.023eV) - 0.4923042E+00 ( 13.396eV) - 0.4882965E+00 ( 13.287eV) - 0.4732219E+00 ( 12.877eV) - 0.4654484E+00 ( 12.666eV) - 0.4595939E+00 ( 12.506eV) - 0.4540552E+00 ( 12.356eV) - 0.4470480E+00 ( 12.165eV) - 0.4306274E+00 ( 11.718eV) - 0.4203561E+00 ( 11.439eV) - 0.4122603E+00 ( 11.218eV) - 0.3860462E+00 ( 10.505eV) - 0.3634092E+00 ( 9.889eV) - 0.3478728E+00 ( 9.466eV) - 0.3392045E+00 ( 9.230eV) - 0.3294866E+00 ( 8.966eV) - 0.3236561E+00 ( 8.807eV) - 0.3064329E+00 ( 8.339eV) - 0.2994856E+00 ( 8.149eV) - 0.2905574E+00 ( 7.907eV) - 0.2811775E+00 ( 7.651eV) - 0.2579622E+00 ( 7.020eV) - 0.2380257E+00 ( 6.477eV) - 0.2164007E+00 ( 5.889eV) - 0.2087906E+00 ( 5.682eV) - 0.1830909E+00 ( 4.982eV) - 0.1732708E+00 ( 4.715eV) - 0.1689396E+00 ( 4.597eV) - 0.1334520E+00 ( 3.631eV) - -0.6585878E-01 ( -1.792eV) - -0.7798296E-01 ( -2.122eV) - -0.1217729E+00 ( -3.314eV) - -0.1419897E+00 ( -3.864eV) - -0.1519940E+00 ( -4.136eV) - -0.1769088E+00 ( -4.814eV) - -0.1773621E+00 ( -4.826eV) - -0.2291995E+00 ( -6.237eV) - -0.2418167E+00 ( -6.580eV) - -0.2784662E+00 ( -7.578eV) - -0.2970787E+00 ( -8.084eV) - -0.4035192E+00 ( -10.980eV) - - Total PSPW energy : -0.2088747695E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311644E+01 - main loop : 0.145869E+02 - epilogue : 0.367849E-01 - total : 0.177401E+02 - cputime/step: 0.155179E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116565E+00 0.124005E-02 - dot products : 0.277086E+01 0.294772E-01 - geodesic : 0.283003E+01 0.301067E-01 - ffm_dgemm : 0.522236E+00 0.555570E-02 - fmf_dgemm : 0.206232E+01 0.219396E-01 - m_diagonalize : 0.485678E-01 0.516678E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336287E+00 0.357752E-02 - local pseudopotentials : 0.575066E-03 0.611772E-05 - non-local pseudopotentials : 0.343908E+01 0.365860E-01 - hartree potentials : 0.131643E-01 0.140046E-03 - ion-ion interaction : 0.149714E+01 0.159270E-01 - structure factors : 0.115138E+00 0.122487E-02 - phase factors : 0.591278E-04 0.629019E-06 - masking and packing : 0.467378E+00 0.497211E-02 - queue fft : 0.441740E+01 0.469937E-01 - queue fft (serial) : 0.240648E+01 0.256008E-01 - queue fft (message passing): 0.167606E+01 0.178304E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:25 2011 <<< -warning: line search expected E= -208.893999 found E= -208.874769 Backtracking to alpha= 0.50 - - -------- - Step 123 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.19474910 5.13777426 3.35489727 - 2 Si 14.0000 4.04931021 6.09335157 7.04011532 - 3 Si 14.0000 1.13634700 9.95874817 4.30276294 - 4 Si 14.0000 4.10771231 1.27237766 6.09224965 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76505917 8.06908233 8.87633653 - 7 Mg 12.0000 4.47900014 3.16204350 1.51867605 - 8 O 8.0000 0.60730686 8.36842835 1.84243826 - 9 O 8.0000 4.63675245 2.86269748 8.55257432 - 10 O 8.0000 3.51700136 6.96862687 4.07621559 - 11 O 8.0000 1.72705795 4.26249896 6.31879700 - 12 O 8.0000 1.56774890 4.52587408 0.51838834 - 13 O 8.0000 3.67631041 6.70525175 9.87662425 - 14 O 8.0000 1.85464838 1.46469581 2.57378804 - 15 O 8.0000 3.38941093 9.76643002 7.82122454 - 16 O 8.0000 4.74752126 10.60744681 3.76477173 - 17 O 8.0000 0.49653805 0.62367902 6.63024085 - 18 O 8.0000 0.01452780 7.57255396 5.80088697 - 19 O 8.0000 5.22953151 3.65857187 4.59412561 - 20 H 1.0000 4.91105321 7.42899854 2.65780661 - 21 H 1.0000 0.33300610 3.80212729 7.73720598 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.644 -0.253 0.620 > - a2=< -0.121 11.065 0.108 > - a3=< -1.279 0.419 9.667 > - a= 6.678 b= 11.066 c= 9.761 - alpha= 86.900 beta= 92.298 gamma= 92.747 - omega= 718.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.060 -0.007 0.642 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.644 -0.253 0.620 > - a2=< -0.121 11.065 0.108 > - a3=< -1.279 0.419 9.667 > - reciprocal: b1=< 0.935 0.009 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.060 -0.007 0.642 > - lattice: a= 6.678 b= 11.066 c= 9.761 - alpha= 86.900 beta= 92.298 gamma= 92.747 - omega= 718.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63225366 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088883675E+03 -0.40589E-03 0.86379E-01 - 20 -0.2088890883E+03 -0.54482E-05 0.18019E-04 - 30 -0.2088890982E+03 -0.73450E-07 0.16536E-06 - 40 -0.2088890984E+03 -0.10923E-08 0.24348E-08 - 50 -0.2088890984E+03 -0.79559E-09 0.33887E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:23:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088890984E+03 ( -0.99471E+01/ion) - total orbital energy: 0.2308305507E+02 ( 0.48090E+00/electron) - hartree energy : 0.4551426711E+02 ( 0.94821E+00/electron) - exc-corr energy : -0.5276816986E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019229785E+03 ( -0.96154E+01/ion) - - kinetic (planewave) : 0.1491263555E+03 ( 0.31068E+01/electron) - V_local (planewave) : -0.1446316889E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4206883699E+01 ( -0.87643E-01/electron) - V_Coul (planewave) : 0.9102853422E+02 ( 0.18964E+01/electron) - V_xc. (planewave) : -0.6823326205E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8452114317E+00 - - orbital energies: - 0.6076311E+00 ( 16.535eV) - 0.6028805E+00 ( 16.405eV) - 0.6003435E+00 ( 16.336eV) - 0.5706530E+00 ( 15.528eV) - 0.5627390E+00 ( 15.313eV) - 0.5528366E+00 ( 15.044eV) - 0.5244216E+00 ( 14.270eV) - 0.5127656E+00 ( 13.953eV) - 0.4929781E+00 ( 13.415eV) - 0.4898049E+00 ( 13.328eV) - 0.4739056E+00 ( 12.896eV) - 0.4670740E+00 ( 12.710eV) - 0.4564620E+00 ( 12.421eV) - 0.4500516E+00 ( 12.247eV) - 0.4453600E+00 ( 12.119eV) - 0.4343493E+00 ( 11.819eV) - 0.4163280E+00 ( 11.329eV) - 0.4141756E+00 ( 11.270eV) - 0.3884381E+00 ( 10.570eV) - 0.3605763E+00 ( 9.812eV) - 0.3489163E+00 ( 9.495eV) - 0.3379933E+00 ( 9.197eV) - 0.3303453E+00 ( 8.989eV) - 0.3203614E+00 ( 8.718eV) - 0.3042920E+00 ( 8.280eV) - 0.3016120E+00 ( 8.207eV) - 0.2891013E+00 ( 7.867eV) - 0.2820309E+00 ( 7.675eV) - 0.2605234E+00 ( 7.089eV) - 0.2361182E+00 ( 6.425eV) - 0.2144865E+00 ( 5.837eV) - 0.2069389E+00 ( 5.631eV) - 0.1774623E+00 ( 4.829eV) - 0.1765444E+00 ( 4.804eV) - 0.1699346E+00 ( 4.624eV) - 0.1282298E+00 ( 3.489eV) - -0.6393630E-01 ( -1.740eV) - -0.7650390E-01 ( -2.082eV) - -0.1246902E+00 ( -3.393eV) - -0.1413123E+00 ( -3.845eV) - -0.1514325E+00 ( -4.121eV) - -0.1777414E+00 ( -4.837eV) - -0.1778136E+00 ( -4.839eV) - -0.2266234E+00 ( -6.167eV) - -0.2455333E+00 ( -6.681eV) - -0.2773403E+00 ( -7.547eV) - -0.3007617E+00 ( -8.184eV) - -0.4034487E+00 ( -10.978eV) - - Total PSPW energy : -0.2088890984E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00206 0.00085 0.00024 ) - 2 Si ( 0.00206 -0.00085 -0.00024 ) - 3 Si ( -0.00094 -0.00698 0.00611 ) - 4 Si ( 0.00094 0.00698 -0.00611 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00150 0.00719 -0.00416 ) - 7 Mg ( -0.00150 -0.00719 0.00416 ) - 8 O ( -0.00409 0.00550 -0.00467 ) - 9 O ( 0.00409 -0.00550 0.00467 ) - 10 O ( -0.00766 0.00015 0.01389 ) - 11 O ( 0.00766 -0.00015 -0.01389 ) - 12 O ( 0.00303 -0.00926 0.02299 ) - 13 O ( -0.00303 0.00926 -0.02299 ) - 14 O ( -0.02448 -0.00412 0.00827 ) - 15 O ( 0.02448 0.00412 -0.00827 ) - 16 O ( -0.01000 -0.00879 0.02315 ) - 17 O ( 0.01000 0.00879 -0.02315 ) - 18 O ( -0.00809 0.00714 0.01651 ) - 19 O ( 0.00809 -0.00714 -0.01651 ) - 20 H ( -0.00343 -0.00221 -0.00091 ) - 21 H ( 0.00343 0.00221 0.00091 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.763012E-01 - |F|/nion = 0.363339E-02 - max|Fatom|= 0.267000E-01 ( 1.373eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01510 0.02671 -0.00812 ) - ( 0.04261 -0.01088 -0.00304 ) - ( -0.00639 -0.00123 0.01873 ) - =================================================== - |S| = 0.57822E-01 - pressure = 0.765E-02 au - = 0.225E+01 Mbar - = 0.225E+03 GPa - = 0.222E+07 atm - - - dE/da = 0.01281 - dE/db = -0.01118 - dE/dc = 0.01948 - dE/dalpha = 0.03988 - dE/dbeta = 0.05502 - dE/dgamma = -0.29028 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311012E+01 - main loop : 0.191239E+02 - epilogue : 0.365469E-01 - total : 0.222706E+02 - cputime/step: 0.205634E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.143528E+00 0.154331E-02 - dot products : 0.290661E+01 0.312538E-01 - geodesic : 0.281763E+01 0.302971E-01 - ffm_dgemm : 0.531733E+00 0.571756E-02 - fmf_dgemm : 0.207836E+01 0.223480E-01 - m_diagonalize : 0.487094E-01 0.523757E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.334621E+00 0.359807E-02 - local pseudopotentials : 0.452757E-02 0.486835E-04 - non-local pseudopotentials : 0.363585E+01 0.390952E-01 - hartree potentials : 0.125186E-01 0.134609E-03 - ion-ion interaction : 0.246273E+01 0.264809E-01 - structure factors : 0.129162E+00 0.138884E-02 - phase factors : 0.588894E-04 0.633219E-06 - masking and packing : 0.505132E+00 0.543153E-02 - queue fft : 0.443839E+01 0.477246E-01 - queue fft (serial) : 0.239453E+01 0.257477E-01 - queue fft (message passing): 0.171734E+01 0.184661E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:23:48 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 123 -208.88909836 -4.8D-03 0.23286 0.08308 0.00117 0.00371 9187.6 - ok - - Forcing step in negative mode 1 eval=-4.9D+00 grad= 1.9D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-4.4D+00 grad= 4.2D-02 step=-9.6D-03 - Forcing step in negative mode 3 eval=-2.4D+00 grad=-6.3D-03 step= 9.0D-03 - Taking step in negative mode 4 eval=-2.0D-01 grad=-3.0D-03 step= 1.5D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:23:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.259 0.625 > - a2=< -0.130 11.075 0.108 > - a3=< -1.277 0.428 9.662 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.077 c= 9.755 - alpha= 86.840 beta= 92.248 gamma= 92.839 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63199400 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:23:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088902499E+03 -0.30049E-05 0.53298E-03 - 20 -0.2088902554E+03 -0.53115E-07 0.15919E-06 - 30 -0.2088902555E+03 -0.77986E-09 0.29744E-08 - 40 -0.2088902555E+03 -0.60672E-09 0.32155E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088902555E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2305274925E+02 ( 0.48027E+00/electron) - hartree energy : 0.4551254666E+02 ( 0.94818E+00/electron) - exc-corr energy : -0.5276755994E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018953149E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491211821E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446566926E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4204416843E+01 ( -0.87592E-01/electron) - V_Coul (planewave) : 0.9102509333E+02 ( 0.18964E+01/electron) - V_xc. (planewave) : -0.6823241674E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454092911E+00 - - orbital energies: - 0.6073510E+00 ( 16.527eV) - 0.6022514E+00 ( 16.388eV) - 0.5996757E+00 ( 16.318eV) - 0.5698112E+00 ( 15.505eV) - 0.5622431E+00 ( 15.300eV) - 0.5521376E+00 ( 15.025eV) - 0.5243134E+00 ( 14.267eV) - 0.5122858E+00 ( 13.940eV) - 0.4929411E+00 ( 13.414eV) - 0.4895110E+00 ( 13.320eV) - 0.4735747E+00 ( 12.887eV) - 0.4664960E+00 ( 12.694eV) - 0.4561212E+00 ( 12.412eV) - 0.4502379E+00 ( 12.252eV) - 0.4450671E+00 ( 12.111eV) - 0.4340698E+00 ( 11.812eV) - 0.4160138E+00 ( 11.320eV) - 0.4139794E+00 ( 11.265eV) - 0.3879933E+00 ( 10.558eV) - 0.3603745E+00 ( 9.806eV) - 0.3490381E+00 ( 9.498eV) - 0.3379049E+00 ( 9.195eV) - 0.3305031E+00 ( 8.994eV) - 0.3200730E+00 ( 8.710eV) - 0.3041689E+00 ( 8.277eV) - 0.3014804E+00 ( 8.204eV) - 0.2884436E+00 ( 7.849eV) - 0.2815941E+00 ( 7.663eV) - 0.2599147E+00 ( 7.073eV) - 0.2359523E+00 ( 6.421eV) - 0.2139779E+00 ( 5.823eV) - 0.2065809E+00 ( 5.621eV) - 0.1768976E+00 ( 4.814eV) - 0.1765107E+00 ( 4.803eV) - 0.1693705E+00 ( 4.609eV) - 0.1281820E+00 ( 3.488eV) - -0.6443138E-01 ( -1.753eV) - -0.7662760E-01 ( -2.085eV) - -0.1247532E+00 ( -3.395eV) - -0.1413820E+00 ( -3.847eV) - -0.1519507E+00 ( -4.135eV) - -0.1780906E+00 ( -4.846eV) - -0.1784893E+00 ( -4.857eV) - -0.2267095E+00 ( -6.169eV) - -0.2458957E+00 ( -6.691eV) - -0.2777455E+00 ( -7.558eV) - -0.3008958E+00 ( -8.188eV) - -0.4036959E+00 ( -10.985eV) - - Total PSPW energy : -0.2088902555E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311539E+01 - main loop : 0.111649E+02 - epilogue : 0.366690E-01 - total : 0.143169E+02 - cputime/step: 0.155068E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.892448E-01 0.123951E-02 - dot products : 0.208805E+01 0.290006E-01 - geodesic : 0.206729E+01 0.287124E-01 - ffm_dgemm : 0.395236E+00 0.548938E-02 - fmf_dgemm : 0.156025E+01 0.216701E-01 - m_diagonalize : 0.373008E-01 0.518067E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.257563E+00 0.357727E-02 - local pseudopotentials : 0.566959E-03 0.787444E-05 - non-local pseudopotentials : 0.264551E+01 0.367432E-01 - hartree potentials : 0.997734E-02 0.138574E-03 - ion-ion interaction : 0.120177E+01 0.166912E-01 - structure factors : 0.894253E-01 0.124202E-02 - phase factors : 0.689030E-04 0.956986E-06 - masking and packing : 0.365027E+00 0.506982E-02 - queue fft : 0.338736E+01 0.470467E-01 - queue fft (serial) : 0.184348E+01 0.256039E-01 - queue fft (message passing): 0.128789E+01 0.178874E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:02 2011 <<< - Line search: - step= 0.90 grad=-1.4D-03 hess= 1.5D-04 energy= -208.890255 mode=restrict - new step= 3.60 predicted energy= -208.892251 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99956635607253 47.99999999999999 4.3364392747236025E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.277 0.641 > - a2=< -0.155 11.106 0.109 > - a3=< -1.271 0.455 9.646 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.026 0.566 -0.023 > - b3=< -0.062 -0.007 0.644 > - lattice: a= 6.678 b= 11.108 c= 9.740 - alpha= 86.659 beta= 92.098 gamma= 93.116 - omega= 719.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63121940 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088578387E+03 -0.33019E-04 0.48030E-02 - 20 -0.2088579007E+03 -0.60636E-06 0.19613E-05 - 30 -0.2088579019E+03 -0.10137E-07 0.32364E-07 - 40 -0.2088579019E+03 -0.74975E-09 0.36625E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088579019E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2296587237E+02 ( 0.47846E+00/electron) - hartree energy : 0.4547652628E+02 ( 0.94743E+00/electron) - exc-corr energy : -0.5275922816E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2018092067E+03 ( -0.96100E+01/ion) - - kinetic (planewave) : 0.1490174214E+03 ( 0.31045E+01/electron) - V_local (planewave) : -0.1446397883E+03 ( -0.30133E+01/electron) - V_nl (planewave) : -0.4143626416E+01 ( -0.86326E-01/electron) - V_Coul (planewave) : 0.9095305257E+02 ( 0.18949E+01/electron) - V_xc. (planewave) : -0.6822118682E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8458846478E+00 - - orbital energies: - 0.6075910E+00 ( 16.534eV) - 0.5997612E+00 ( 16.320eV) - 0.5972663E+00 ( 16.253eV) - 0.5669779E+00 ( 15.428eV) - 0.5607231E+00 ( 15.258eV) - 0.5508816E+00 ( 14.990eV) - 0.5240176E+00 ( 14.259eV) - 0.5111581E+00 ( 13.909eV) - 0.4933038E+00 ( 13.424eV) - 0.4888126E+00 ( 13.301eV) - 0.4729513E+00 ( 12.870eV) - 0.4655394E+00 ( 12.668eV) - 0.4555018E+00 ( 12.395eV) - 0.4513411E+00 ( 12.282eV) - 0.4443593E+00 ( 12.092eV) - 0.4334876E+00 ( 11.796eV) - 0.4149310E+00 ( 11.291eV) - 0.4134099E+00 ( 11.250eV) - 0.3867681E+00 ( 10.525eV) - 0.3598325E+00 ( 9.792eV) - 0.3494372E+00 ( 9.509eV) - 0.3375151E+00 ( 9.184eV) - 0.3309051E+00 ( 9.004eV) - 0.3189244E+00 ( 8.678eV) - 0.3039158E+00 ( 8.270eV) - 0.3016760E+00 ( 8.209eV) - 0.2866766E+00 ( 7.801eV) - 0.2801343E+00 ( 7.623eV) - 0.2581694E+00 ( 7.025eV) - 0.2356034E+00 ( 6.411eV) - 0.2123226E+00 ( 5.778eV) - 0.2055882E+00 ( 5.594eV) - 0.1765206E+00 ( 4.803eV) - 0.1753734E+00 ( 4.772eV) - 0.1678930E+00 ( 4.569eV) - 0.1284856E+00 ( 3.496eV) - -0.6627267E-01 ( -1.803eV) - -0.7730749E-01 ( -2.104eV) - -0.1253309E+00 ( -3.410eV) - -0.1417785E+00 ( -3.858eV) - -0.1536504E+00 ( -4.181eV) - -0.1792054E+00 ( -4.876eV) - -0.1811243E+00 ( -4.929eV) - -0.2273149E+00 ( -6.186eV) - -0.2472841E+00 ( -6.729eV) - -0.2792533E+00 ( -7.599eV) - -0.3015875E+00 ( -8.207eV) - -0.4047098E+00 ( -11.013eV) - - Total PSPW energy : -0.2088579019E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312164E+01 - main loop : 0.122815E+02 - epilogue : 0.365849E-01 - total : 0.154398E+02 - cputime/step: 0.149775E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104211E+00 0.127087E-02 - dot products : 0.227168E+01 0.277034E-01 - geodesic : 0.227946E+01 0.277983E-01 - ffm_dgemm : 0.474057E+00 0.578118E-02 - fmf_dgemm : 0.179173E+01 0.218504E-01 - m_diagonalize : 0.442545E-01 0.539690E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294541E+00 0.359197E-02 - local pseudopotentials : 0.725031E-03 0.884184E-05 - non-local pseudopotentials : 0.280497E+01 0.342070E-01 - hartree potentials : 0.110140E-01 0.134317E-03 - ion-ion interaction : 0.120599E+01 0.147072E-01 - structure factors : 0.917952E-01 0.111945E-02 - phase factors : 0.531673E-04 0.648382E-06 - masking and packing : 0.439448E+00 0.535912E-02 - queue fft : 0.390467E+01 0.476179E-01 - queue fft (serial) : 0.211695E+01 0.258164E-01 - queue fft (message passing): 0.149984E+01 0.182907E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:17 2011 <<< -warning: line search expected E= -208.892251 found E= -208.857902 Backtracking to alpha= 0.90 - - -------- - Step 124 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18833855 5.14463841 3.35341540 - 2 Si 14.0000 4.04846056 6.09988792 7.04193077 - 3 Si 14.0000 1.12884764 9.96971966 4.30477612 - 4 Si 14.0000 4.10795147 1.27480666 6.09057005 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.76005407 8.08436373 8.87249484 - 7 Mg 12.0000 4.47674504 3.16016260 1.52285133 - 8 O 8.0000 0.59860808 8.37922864 1.84213697 - 9 O 8.0000 4.63819103 2.86529769 8.55320920 - 10 O 8.0000 3.51015163 6.97285024 4.07957584 - 11 O 8.0000 1.72664748 4.27167609 6.31577033 - 12 O 8.0000 1.56775042 4.52742150 0.51847400 - 13 O 8.0000 3.66904870 6.71710483 9.87687216 - 14 O 8.0000 1.85200644 1.46470647 2.57427481 - 15 O 8.0000 3.38479267 9.77981985 7.82107136 - 16 O 8.0000 4.74112269 10.61218413 3.76854305 - 17 O 8.0000 0.49567642 0.63234220 6.62680312 - 18 O 8.0000 0.00723730 7.58369428 5.80029676 - 19 O 8.0000 5.22956181 3.66083204 4.59504941 - 20 H 1.0000 4.90065476 7.43319680 2.65980267 - 21 H 1.0000 0.33614435 3.81132952 7.73554349 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.259 0.625 > - a2=< -0.130 11.075 0.108 > - a3=< -1.277 0.428 9.662 > - a= 6.678 b= 11.077 c= 9.755 - alpha= 86.840 beta= 92.248 gamma= 92.839 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987659201838 48.00000000000001 1.2340798161858402E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.259 0.625 > - a2=< -0.130 11.075 0.108 > - a3=< -1.277 0.428 9.662 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.077 c= 9.755 - alpha= 86.840 beta= 92.248 gamma= 92.839 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63199400 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088901911E+03 -0.33630E-04 0.48385E-02 - 20 -0.2088902542E+03 -0.61646E-06 0.20217E-05 - 30 -0.2088902555E+03 -0.10435E-07 0.33366E-07 - 40 -0.2088902555E+03 -0.89443E-09 0.37493E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088902555E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2305275958E+02 ( 0.48027E+00/electron) - hartree energy : 0.4551255808E+02 ( 0.94818E+00/electron) - exc-corr energy : -0.5276756344E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018953149E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491212040E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446567121E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4204427105E+01 ( -0.87592E-01/electron) - V_Coul (planewave) : 0.9102511616E+02 ( 0.18964E+01/electron) - V_xc. (planewave) : -0.6823242133E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454092445E+00 - - orbital energies: - 0.6073505E+00 ( 16.527eV) - 0.6022518E+00 ( 16.388eV) - 0.5996759E+00 ( 16.318eV) - 0.5698113E+00 ( 15.505eV) - 0.5622433E+00 ( 15.300eV) - 0.5521382E+00 ( 15.025eV) - 0.5243135E+00 ( 14.267eV) - 0.5122868E+00 ( 13.940eV) - 0.4929410E+00 ( 13.414eV) - 0.4895108E+00 ( 13.320eV) - 0.4735748E+00 ( 12.887eV) - 0.4664958E+00 ( 12.694eV) - 0.4561217E+00 ( 12.412eV) - 0.4502385E+00 ( 12.252eV) - 0.4450671E+00 ( 12.111eV) - 0.4340694E+00 ( 11.812eV) - 0.4160140E+00 ( 11.320eV) - 0.4139796E+00 ( 11.265eV) - 0.3879934E+00 ( 10.558eV) - 0.3603745E+00 ( 9.806eV) - 0.3490380E+00 ( 9.498eV) - 0.3379048E+00 ( 9.195eV) - 0.3305029E+00 ( 8.994eV) - 0.3200729E+00 ( 8.710eV) - 0.3041692E+00 ( 8.277eV) - 0.3014801E+00 ( 8.204eV) - 0.2884441E+00 ( 7.849eV) - 0.2815943E+00 ( 7.663eV) - 0.2599145E+00 ( 7.073eV) - 0.2359529E+00 ( 6.421eV) - 0.2139785E+00 ( 5.823eV) - 0.2065811E+00 ( 5.621eV) - 0.1768976E+00 ( 4.814eV) - 0.1765103E+00 ( 4.803eV) - 0.1693703E+00 ( 4.609eV) - 0.1281817E+00 ( 3.488eV) - -0.6443124E-01 ( -1.753eV) - -0.7662676E-01 ( -2.085eV) - -0.1247524E+00 ( -3.395eV) - -0.1413826E+00 ( -3.847eV) - -0.1519511E+00 ( -4.135eV) - -0.1780903E+00 ( -4.846eV) - -0.1784894E+00 ( -4.857eV) - -0.2267099E+00 ( -6.169eV) - -0.2458952E+00 ( -6.691eV) - -0.2777446E+00 ( -7.558eV) - -0.3008961E+00 ( -8.188eV) - -0.4036960E+00 ( -10.985eV) - - Total PSPW energy : -0.2088902555E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00089 0.00236 -0.00081 ) - 2 Si ( -0.00089 -0.00236 0.00081 ) - 3 Si ( -0.00080 -0.00716 0.00528 ) - 4 Si ( 0.00080 0.00716 -0.00528 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00153 0.00679 -0.00330 ) - 7 Mg ( -0.00153 -0.00679 0.00330 ) - 8 O ( -0.00337 0.00319 -0.00414 ) - 9 O ( 0.00337 -0.00319 0.00414 ) - 10 O ( -0.00729 0.00092 0.01294 ) - 11 O ( 0.00729 -0.00092 -0.01294 ) - 12 O ( -0.00011 -0.00757 0.02412 ) - 13 O ( 0.00011 0.00757 -0.02412 ) - 14 O ( -0.02293 -0.00331 0.00830 ) - 15 O ( 0.02293 0.00331 -0.00830 ) - 16 O ( -0.01118 -0.00606 0.02267 ) - 17 O ( 0.01118 0.00606 -0.02267 ) - 18 O ( -0.00495 0.00787 0.01584 ) - 19 O ( 0.00495 -0.00787 -0.01584 ) - 20 H ( -0.00341 -0.00224 -0.00078 ) - 21 H ( 0.00341 0.00224 0.00078 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.732303E-01 - |F|/nion = 0.348716E-02 - max|Fatom|= 0.259945E-01 ( 1.337eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01358 0.02365 -0.00568 ) - ( 0.03801 -0.00798 -0.00186 ) - ( -0.00315 -0.00033 0.01800 ) - =================================================== - |S| = 0.51207E-01 - pressure = 0.787E-02 au - = 0.231E+01 Mbar - = 0.231E+03 GPa - = 0.228E+07 atm - - - dE/da = 0.01174 - dE/db = -0.00826 - dE/dc = 0.01849 - dE/dalpha = 0.02733 - dE/dbeta = 0.03225 - dE/dgamma = -0.25845 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312489E+01 - main loop : 0.170002E+02 - epilogue : 0.362899E-01 - total : 0.201614E+02 - cputime/step: 0.209879E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.129396E+00 0.159748E-02 - dot products : 0.250722E+01 0.309533E-01 - geodesic : 0.224498E+01 0.277158E-01 - ffm_dgemm : 0.453175E+00 0.559475E-02 - fmf_dgemm : 0.179529E+01 0.221641E-01 - m_diagonalize : 0.431178E-01 0.532318E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290376E+00 0.358489E-02 - local pseudopotentials : 0.441337E-02 0.544860E-04 - non-local pseudopotentials : 0.329636E+01 0.406958E-01 - hartree potentials : 0.113382E-01 0.139978E-03 - ion-ion interaction : 0.215887E+01 0.266527E-01 - structure factors : 0.111931E+00 0.138187E-02 - phase factors : 0.619888E-04 0.765294E-06 - masking and packing : 0.423039E+00 0.522270E-02 - queue fft : 0.381949E+01 0.471542E-01 - queue fft (serial) : 0.207753E+01 0.256486E-01 - queue fft (message passing): 0.145186E+01 0.179242E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:37 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 124 -208.89025549 -1.2D-03 0.23073 0.08012 0.00223 0.01029 9237.6 - - - Forcing step in negative mode 1 eval=-6.2D+01 grad=-2.5D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-7.2D+00 grad= 3.0D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-6.4D+00 grad= 4.7D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-2.9D+00 grad=-7.7D-03 step= 9.0D-03 - Taking step in negative mode 5 eval=-2.1D-01 grad=-2.5D-03 step= 1.2D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99977865857436 48.00000000000000 2.2134142563601245E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.267 0.633 > - a2=< -0.145 11.086 0.108 > - a3=< -1.275 0.439 9.655 > - reciprocal: b1=< 0.935 0.011 0.123 > - b2=< 0.025 0.567 -0.023 > - b3=< -0.062 -0.007 0.643 > - lattice: a= 6.678 b= 11.088 c= 9.748 - alpha= 86.763 beta= 92.179 gamma= 92.989 - omega= 719.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63177616 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088654362E+03 -0.54557E-04 0.12947E-01 - 20 -0.2088655302E+03 -0.84656E-06 0.25421E-05 - 30 -0.2088655319E+03 -0.15912E-07 0.47704E-07 - 40 -0.2088655320E+03 -0.83547E-09 0.57859E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:24:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088655320E+03 ( -0.99460E+01/ion) - total orbital energy: 0.2303009622E+02 ( 0.47979E+00/electron) - hartree energy : 0.4546128373E+02 ( 0.94711E+00/electron) - exc-corr energy : -0.5276156218E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2018970490E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1490489270E+03 ( 0.31052E+01/electron) - V_local (planewave) : -0.1445596688E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4157462653E+01 ( -0.86614E-01/electron) - V_Coul (planewave) : 0.9092256746E+02 ( 0.18942E+01/electron) - V_xc. (planewave) : -0.6822426671E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8454863333E+00 - - orbital energies: - 0.6086965E+00 ( 16.564eV) - 0.6008510E+00 ( 16.350eV) - 0.5981819E+00 ( 16.277eV) - 0.5674828E+00 ( 15.442eV) - 0.5614381E+00 ( 15.278eV) - 0.5518832E+00 ( 15.018eV) - 0.5252998E+00 ( 14.294eV) - 0.5118631E+00 ( 13.929eV) - 0.4931415E+00 ( 13.419eV) - 0.4889336E+00 ( 13.305eV) - 0.4740277E+00 ( 12.899eV) - 0.4652847E+00 ( 12.661eV) - 0.4560446E+00 ( 12.410eV) - 0.4524015E+00 ( 12.311eV) - 0.4458157E+00 ( 12.131eV) - 0.4336517E+00 ( 11.800eV) - 0.4160511E+00 ( 11.321eV) - 0.4141238E+00 ( 11.269eV) - 0.3866075E+00 ( 10.520eV) - 0.3607060E+00 ( 9.815eV) - 0.3511712E+00 ( 9.556eV) - 0.3390922E+00 ( 9.227eV) - 0.3312490E+00 ( 9.014eV) - 0.3191298E+00 ( 8.684eV) - 0.3045019E+00 ( 8.286eV) - 0.3008744E+00 ( 8.187eV) - 0.2878448E+00 ( 7.833eV) - 0.2807579E+00 ( 7.640eV) - 0.2588450E+00 ( 7.044eV) - 0.2360230E+00 ( 6.423eV) - 0.2136825E+00 ( 5.815eV) - 0.2059143E+00 ( 5.603eV) - 0.1763071E+00 ( 4.798eV) - 0.1758778E+00 ( 4.786eV) - 0.1680197E+00 ( 4.572eV) - 0.1289655E+00 ( 3.509eV) - -0.6457059E-01 ( -1.757eV) - -0.7619306E-01 ( -2.073eV) - -0.1241168E+00 ( -3.377eV) - -0.1414269E+00 ( -3.848eV) - -0.1530790E+00 ( -4.166eV) - -0.1782760E+00 ( -4.851eV) - -0.1806944E+00 ( -4.917eV) - -0.2266631E+00 ( -6.168eV) - -0.2472210E+00 ( -6.727eV) - -0.2778843E+00 ( -7.562eV) - -0.3010985E+00 ( -8.193eV) - -0.4044703E+00 ( -11.006eV) - - Total PSPW energy : -0.2088655320E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313219E+01 - main loop : 0.127429E+02 - epilogue : 0.362849E-01 - total : 0.159113E+02 - cputime/step: 0.153529E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.102793E+00 0.123847E-02 - dot products : 0.238566E+01 0.287428E-01 - geodesic : 0.237987E+01 0.286731E-01 - ffm_dgemm : 0.469106E+00 0.565188E-02 - fmf_dgemm : 0.188605E+01 0.227235E-01 - m_diagonalize : 0.446541E-01 0.538002E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296747E+00 0.357526E-02 - local pseudopotentials : 0.551939E-03 0.664987E-05 - non-local pseudopotentials : 0.308932E+01 0.372207E-01 - hartree potentials : 0.119538E-01 0.144022E-03 - ion-ion interaction : 0.119625E+01 0.144126E-01 - structure factors : 0.950134E-01 0.114474E-02 - phase factors : 0.579357E-04 0.698021E-06 - masking and packing : 0.418803E+00 0.504582E-02 - queue fft : 0.390980E+01 0.471061E-01 - queue fft (serial) : 0.213073E+01 0.256714E-01 - queue fft (message passing): 0.148440E+01 0.178844E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:24:53 2011 <<< - Line search: - step= 0.90 grad=-3.7D-03 hess= 3.5D-02 energy= -208.865532 mode=bracket - new step= 0.05 predicted energy= -208.890353 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:24:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.260 0.625 > - a2=< -0.130 11.076 0.108 > - a3=< -1.277 0.429 9.662 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.077 c= 9.755 - alpha= 86.835 beta= 92.244 gamma= 92.848 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63198109 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:24:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088903506E+03 -0.53737E-04 0.11476E-01 - 20 -0.2088904415E+03 -0.82608E-06 0.24791E-05 - 30 -0.2088904433E+03 -0.15507E-07 0.46134E-07 - 40 -0.2088904433E+03 -0.81417E-09 0.58683E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088904433E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2305114135E+02 ( 0.48023E+00/electron) - hartree energy : 0.4551068608E+02 ( 0.94814E+00/electron) - exc-corr energy : -0.5276752242E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018957343E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491208834E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446547307E+03 ( -0.30136E+01/electron) - V_nl (planewave) : -0.4204025272E+01 ( -0.87584E-01/electron) - V_Coul (planewave) : 0.9102137216E+02 ( 0.18963E+01/electron) - V_xc. (planewave) : -0.6823235817E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454197639E+00 - - orbital energies: - 0.6073645E+00 ( 16.527eV) - 0.6021850E+00 ( 16.386eV) - 0.5995937E+00 ( 16.316eV) - 0.5696681E+00 ( 15.502eV) - 0.5621810E+00 ( 15.298eV) - 0.5520987E+00 ( 15.023eV) - 0.5243517E+00 ( 14.268eV) - 0.5122594E+00 ( 13.939eV) - 0.4929430E+00 ( 13.414eV) - 0.4894785E+00 ( 13.319eV) - 0.4735923E+00 ( 12.887eV) - 0.4663853E+00 ( 12.691eV) - 0.4561132E+00 ( 12.412eV) - 0.4503574E+00 ( 12.255eV) - 0.4451123E+00 ( 12.112eV) - 0.4340330E+00 ( 11.811eV) - 0.4160120E+00 ( 11.320eV) - 0.4139737E+00 ( 11.265eV) - 0.3879092E+00 ( 10.556eV) - 0.3603925E+00 ( 9.807eV) - 0.3491592E+00 ( 9.501eV) - 0.3379728E+00 ( 9.197eV) - 0.3305517E+00 ( 8.995eV) - 0.3200235E+00 ( 8.708eV) - 0.3041832E+00 ( 8.277eV) - 0.3014229E+00 ( 8.202eV) - 0.2884046E+00 ( 7.848eV) - 0.2815399E+00 ( 7.661eV) - 0.2598494E+00 ( 7.071eV) - 0.2359590E+00 ( 6.421eV) - 0.2139627E+00 ( 5.822eV) - 0.2065366E+00 ( 5.620eV) - 0.1768582E+00 ( 4.813eV) - 0.1764690E+00 ( 4.802eV) - 0.1692725E+00 ( 4.606eV) - 0.1282139E+00 ( 3.489eV) - -0.6442500E-01 ( -1.753eV) - -0.7658880E-01 ( -2.084eV) - -0.1247052E+00 ( -3.393eV) - -0.1413734E+00 ( -3.847eV) - -0.1520097E+00 ( -4.136eV) - -0.1780921E+00 ( -4.846eV) - -0.1786033E+00 ( -4.860eV) - -0.2266894E+00 ( -6.169eV) - -0.2459556E+00 ( -6.693eV) - -0.2777426E+00 ( -7.558eV) - -0.3008955E+00 ( -8.188eV) - -0.4037323E+00 ( -10.986eV) - - Total PSPW energy : -0.2088904433E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311433E+01 - main loop : 0.128991E+02 - epilogue : 0.404809E-01 - total : 0.160539E+02 - cputime/step: 0.151754E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.107068E+00 0.125963E-02 - dot products : 0.240007E+01 0.282361E-01 - geodesic : 0.247487E+01 0.291161E-01 - ffm_dgemm : 0.476627E+00 0.560737E-02 - fmf_dgemm : 0.188566E+01 0.221842E-01 - m_diagonalize : 0.444872E-01 0.523379E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.305380E+00 0.359270E-02 - local pseudopotentials : 0.575066E-03 0.676548E-05 - non-local pseudopotentials : 0.298401E+01 0.351061E-01 - hartree potentials : 0.115798E-01 0.136232E-03 - ion-ion interaction : 0.120925E+01 0.142264E-01 - structure factors : 0.950921E-01 0.111873E-02 - phase factors : 0.610352E-04 0.718061E-06 - masking and packing : 0.451117E+00 0.530726E-02 - queue fft : 0.405967E+01 0.477608E-01 - queue fft (serial) : 0.219087E+01 0.257749E-01 - queue fft (message passing): 0.156804E+01 0.184476E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:25:09 2011 <<< - - -------- - Step 125 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18757193 5.14524387 3.35325713 - 2 Si 14.0000 4.04834187 6.10009513 7.04213088 - 3 Si 14.0000 1.12805198 9.97001262 4.30576091 - 4 Si 14.0000 4.10786182 1.27532638 6.08962709 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75953942 8.08599997 8.87193076 - 7 Mg 12.0000 4.47637437 3.15933903 1.52345724 - 8 O 8.0000 0.59736283 8.38070483 1.84218888 - 9 O 8.0000 4.63855097 2.86463417 8.55319913 - 10 O 8.0000 3.50906475 6.97275607 4.08013884 - 11 O 8.0000 1.72684904 4.27258294 6.31524917 - 12 O 8.0000 1.56834109 4.52685128 0.51811698 - 13 O 8.0000 3.66757270 6.71848772 9.87727103 - 14 O 8.0000 1.85108278 1.46464407 2.57426135 - 15 O 8.0000 3.38483102 9.78069493 7.82112666 - 16 O 8.0000 4.74059467 10.61138579 3.76901709 - 17 O 8.0000 0.49531913 0.63395321 6.62637092 - 18 O 8.0000 0.00597464 7.58466270 5.80072255 - 19 O 8.0000 5.22993916 3.66067631 4.59466546 - 20 H 1.0000 4.89946682 7.43285139 2.65945261 - 21 H 1.0000 0.33644697 3.81248762 7.73593540 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.260 0.625 > - a2=< -0.130 11.076 0.108 > - a3=< -1.277 0.429 9.662 > - a= 6.678 b= 11.077 c= 9.755 - alpha= 86.835 beta= 92.244 gamma= 92.848 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:09 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.260 0.625 > - a2=< -0.130 11.076 0.108 > - a3=< -1.277 0.429 9.662 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.077 c= 9.755 - alpha= 86.835 beta= 92.244 gamma= 92.848 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63198109 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088904433E+03 -0.32770E-09 0.39031E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088904433E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2305114189E+02 ( 0.48023E+00/electron) - hartree energy : 0.4551068665E+02 ( 0.94814E+00/electron) - exc-corr energy : -0.5276752249E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018957343E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491208830E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446547317E+03 ( -0.30136E+01/electron) - V_nl (planewave) : -0.4204024485E+01 ( -0.87584E-01/electron) - V_Coul (planewave) : 0.9102137330E+02 ( 0.18963E+01/electron) - V_xc. (planewave) : -0.6823235827E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454197600E+00 - - orbital energies: - 0.6073645E+00 ( 16.527eV) - 0.6021850E+00 ( 16.386eV) - 0.5995937E+00 ( 16.316eV) - 0.5696682E+00 ( 15.502eV) - 0.5621810E+00 ( 15.298eV) - 0.5520987E+00 ( 15.023eV) - 0.5243517E+00 ( 14.268eV) - 0.5122594E+00 ( 13.939eV) - 0.4929431E+00 ( 13.414eV) - 0.4894785E+00 ( 13.319eV) - 0.4735923E+00 ( 12.887eV) - 0.4663853E+00 ( 12.691eV) - 0.4561132E+00 ( 12.412eV) - 0.4503574E+00 ( 12.255eV) - 0.4451123E+00 ( 12.112eV) - 0.4340330E+00 ( 11.811eV) - 0.4160120E+00 ( 11.320eV) - 0.4139737E+00 ( 11.265eV) - 0.3879092E+00 ( 10.556eV) - 0.3603925E+00 ( 9.807eV) - 0.3491592E+00 ( 9.501eV) - 0.3379728E+00 ( 9.197eV) - 0.3305517E+00 ( 8.995eV) - 0.3200235E+00 ( 8.708eV) - 0.3041832E+00 ( 8.277eV) - 0.3014230E+00 ( 8.202eV) - 0.2884046E+00 ( 7.848eV) - 0.2815399E+00 ( 7.661eV) - 0.2598495E+00 ( 7.071eV) - 0.2359590E+00 ( 6.421eV) - 0.2139627E+00 ( 5.822eV) - 0.2065366E+00 ( 5.620eV) - 0.1768582E+00 ( 4.813eV) - 0.1764691E+00 ( 4.802eV) - 0.1692725E+00 ( 4.606eV) - 0.1282140E+00 ( 3.489eV) - -0.6442498E-01 ( -1.753eV) - -0.7658882E-01 ( -2.084eV) - -0.1247052E+00 ( -3.393eV) - -0.1413734E+00 ( -3.847eV) - -0.1520097E+00 ( -4.136eV) - -0.1780921E+00 ( -4.846eV) - -0.1786033E+00 ( -4.860eV) - -0.2266893E+00 ( -6.169eV) - -0.2459556E+00 ( -6.693eV) - -0.2777426E+00 ( -7.558eV) - -0.3008955E+00 ( -8.188eV) - -0.4037323E+00 ( -10.986eV) - - Total PSPW energy : -0.2088904433E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00125 0.00247 -0.00127 ) - 2 Si ( -0.00125 -0.00247 0.00127 ) - 3 Si ( -0.00071 -0.00690 0.00501 ) - 4 Si ( 0.00071 0.00690 -0.00501 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00141 0.00672 -0.00291 ) - 7 Mg ( -0.00141 -0.00672 0.00291 ) - 8 O ( -0.00317 0.00196 -0.00423 ) - 9 O ( 0.00317 -0.00196 0.00423 ) - 10 O ( -0.00706 0.00113 0.01273 ) - 11 O ( 0.00706 -0.00113 -0.01273 ) - 12 O ( -0.00093 -0.00671 0.02446 ) - 13 O ( 0.00093 0.00671 -0.02446 ) - 14 O ( -0.02253 -0.00340 0.00845 ) - 15 O ( 0.02253 0.00340 -0.00845 ) - 16 O ( -0.01142 -0.00516 0.02255 ) - 17 O ( 0.01142 0.00516 -0.02255 ) - 18 O ( -0.00446 0.00759 0.01547 ) - 19 O ( 0.00446 -0.00759 -0.01547 ) - 20 H ( -0.00346 -0.00222 -0.00076 ) - 21 H ( 0.00346 0.00222 0.00076 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.723520E-01 - |F|/nion = 0.344533E-02 - max|Fatom|= 0.257925E-01 ( 1.326eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01323 0.02325 -0.00542 ) - ( 0.03741 -0.00778 -0.00175 ) - ( -0.00279 -0.00026 0.01808 ) - =================================================== - |S| = 0.50424E-01 - pressure = 0.785E-02 au - = 0.231E+01 Mbar - = 0.231E+03 GPa - = 0.228E+07 atm - - - dE/da = 0.01145 - dE/db = -0.00805 - dE/dc = 0.01854 - dE/dalpha = 0.02618 - dE/dbeta = 0.02959 - dE/dgamma = -0.25423 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.230012E+00 - main loop : 0.563238E+01 - epilogue : 0.369921E-01 - total : 0.589939E+01 - cputime/step: 0.140810E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.342486E-01 0.856215E-02 - dot products : 0.336738E+00 0.841845E-01 - geodesic : 0.460999E-01 0.115250E-01 - ffm_dgemm : 0.146182E-01 0.365454E-02 - fmf_dgemm : 0.429177E-01 0.107294E-01 - m_diagonalize : 0.245190E-02 0.612974E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144608E-01 0.361520E-02 - local pseudopotentials : 0.476694E-02 0.119174E-02 - non-local pseudopotentials : 0.549768E+00 0.137442E+00 - hartree potentials : 0.573874E-03 0.143468E-03 - ion-ion interaction : 0.125593E+01 0.313982E+00 - structure factors : 0.329082E-01 0.822705E-02 - phase factors : 0.627041E-04 0.156760E-04 - masking and packing : 0.496883E-01 0.124221E-01 - queue fft : 0.194879E+00 0.487196E-01 - queue fft (serial) : 0.103956E+00 0.259889E-01 - queue fft (message passing): 0.767121E-01 0.191780E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:25:15 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 125 -208.89044332 -1.9D-04 0.23464 0.07915 0.00019 0.00093 9275.4 - ok ok - - Forcing step in negative mode 1 eval=-7.1D+00 grad= 1.4D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-6.3D+00 grad= 3.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-2.8D+00 grad=-1.5D-04 step= 9.0D-03 - Forcing step in negative mode 4 eval=-2.1D-01 grad=-1.3D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99973820069194 48.00000000000000 2.6179930805625418E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.269 0.635 > - a2=< -0.153 11.091 0.108 > - a3=< -1.274 0.438 9.652 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.025 0.567 -0.022 > - b3=< -0.062 -0.007 0.643 > - lattice: a= 6.678 b= 11.093 c= 9.746 - alpha= 86.765 beta= 92.164 gamma= 93.044 - omega= 719.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63162503 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088661705E+03 -0.50451E-04 0.10977E-01 - 20 -0.2088662612E+03 -0.91142E-06 0.26483E-05 - 30 -0.2088662631E+03 -0.16158E-07 0.50030E-07 - 40 -0.2088662631E+03 -0.87400E-09 0.55433E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088662631E+03 ( -0.99460E+01/ion) - total orbital energy: 0.2300943159E+02 ( 0.47936E+00/electron) - hartree energy : 0.4544345605E+02 ( 0.94674E+00/electron) - exc-corr energy : -0.5276206910E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2018950583E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1490506133E+03 ( 0.31052E+01/electron) - V_local (planewave) : -0.1445463839E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4156821165E+01 ( -0.86600E-01/electron) - V_Coul (planewave) : 0.9088691211E+02 ( 0.18935E+01/electron) - V_xc. (planewave) : -0.6822488873E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8456267232E+00 - - orbital energies: - 0.6083598E+00 ( 16.554eV) - 0.6006107E+00 ( 16.344eV) - 0.5978044E+00 ( 16.267eV) - 0.5669686E+00 ( 15.428eV) - 0.5611310E+00 ( 15.269eV) - 0.5512877E+00 ( 15.001eV) - 0.5252950E+00 ( 14.294eV) - 0.5111923E+00 ( 13.910eV) - 0.4930411E+00 ( 13.416eV) - 0.4885816E+00 ( 13.295eV) - 0.4739245E+00 ( 12.896eV) - 0.4650979E+00 ( 12.656eV) - 0.4559775E+00 ( 12.408eV) - 0.4519640E+00 ( 12.299eV) - 0.4454007E+00 ( 12.120eV) - 0.4338928E+00 ( 11.807eV) - 0.4153308E+00 ( 11.302eV) - 0.4138666E+00 ( 11.262eV) - 0.3868643E+00 ( 10.527eV) - 0.3604676E+00 ( 9.809eV) - 0.3504890E+00 ( 9.537eV) - 0.3387451E+00 ( 9.218eV) - 0.3315361E+00 ( 9.022eV) - 0.3189885E+00 ( 8.680eV) - 0.3042723E+00 ( 8.280eV) - 0.3013165E+00 ( 8.199eV) - 0.2873667E+00 ( 7.820eV) - 0.2805573E+00 ( 7.634eV) - 0.2585738E+00 ( 7.036eV) - 0.2358986E+00 ( 6.419eV) - 0.2134688E+00 ( 5.809eV) - 0.2059082E+00 ( 5.603eV) - 0.1760247E+00 ( 4.790eV) - 0.1755553E+00 ( 4.777eV) - 0.1680772E+00 ( 4.574eV) - 0.1291056E+00 ( 3.513eV) - -0.6500425E-01 ( -1.769eV) - -0.7661128E-01 ( -2.085eV) - -0.1245314E+00 ( -3.389eV) - -0.1415473E+00 ( -3.852eV) - -0.1531456E+00 ( -4.167eV) - -0.1783361E+00 ( -4.853eV) - -0.1810675E+00 ( -4.927eV) - -0.2269909E+00 ( -6.177eV) - -0.2472626E+00 ( -6.728eV) - -0.2782103E+00 ( -7.571eV) - -0.3010745E+00 ( -8.193eV) - -0.4044451E+00 ( -11.006eV) - - Total PSPW energy : -0.2088662631E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312815E+01 - main loop : 0.128145E+02 - epilogue : 0.369790E-01 - total : 0.159796E+02 - cputime/step: 0.152554E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.103625E+00 0.123363E-02 - dot products : 0.237259E+01 0.282452E-01 - geodesic : 0.239185E+01 0.284744E-01 - ffm_dgemm : 0.470200E+00 0.559762E-02 - fmf_dgemm : 0.190146E+01 0.226364E-01 - m_diagonalize : 0.445971E-01 0.530918E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300887E+00 0.358199E-02 - local pseudopotentials : 0.656128E-03 0.781105E-05 - non-local pseudopotentials : 0.307090E+01 0.365583E-01 - hartree potentials : 0.118940E-01 0.141595E-03 - ion-ion interaction : 0.120036E+01 0.142901E-01 - structure factors : 0.944755E-01 0.112471E-02 - phase factors : 0.619888E-04 0.737962E-06 - masking and packing : 0.425455E+00 0.506494E-02 - queue fft : 0.396752E+01 0.472324E-01 - queue fft (serial) : 0.216096E+01 0.257257E-01 - queue fft (message passing): 0.150996E+01 0.179758E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:25:31 2011 <<< - Line search: - step= 1.00 grad=-3.5D-03 hess= 2.8D-02 energy= -208.866263 mode=bracket - new step= 0.06 predicted energy= -208.890552 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996374733468 47.99999999999999 3.6252665324809641E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.260 0.626 > - a2=< -0.132 11.077 0.108 > - a3=< -1.277 0.430 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.078 c= 9.754 - alpha= 86.831 beta= 92.239 gamma= 92.860 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63195871 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088905696E+03 -0.46658E-04 0.96580E-02 - 20 -0.2088906523E+03 -0.83937E-06 0.24313E-05 - 30 -0.2088906540E+03 -0.14451E-07 0.45790E-07 - 40 -0.2088906540E+03 -0.78464E-09 0.50453E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088906540E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2304826019E+02 ( 0.48017E+00/electron) - hartree energy : 0.4550774250E+02 ( 0.94808E+00/electron) - exc-corr energy : -0.5276750450E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018959895E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491206640E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446519758E+03 ( -0.30136E+01/electron) - V_nl (planewave) : -0.4203590808E+01 ( -0.87575E-01/electron) - V_Coul (planewave) : 0.9101548501E+02 ( 0.18962E+01/electron) - V_xc. (planewave) : -0.6823232224E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454388576E+00 - - orbital energies: - 0.6073547E+00 ( 16.527eV) - 0.6021072E+00 ( 16.384eV) - 0.5994880E+00 ( 16.313eV) - 0.5694930E+00 ( 15.497eV) - 0.5620987E+00 ( 15.296eV) - 0.5520217E+00 ( 15.021eV) - 0.5243906E+00 ( 14.270eV) - 0.5121924E+00 ( 13.938eV) - 0.4929400E+00 ( 13.414eV) - 0.4894201E+00 ( 13.318eV) - 0.4736019E+00 ( 12.887eV) - 0.4662622E+00 ( 12.688eV) - 0.4561030E+00 ( 12.411eV) - 0.4504393E+00 ( 12.257eV) - 0.4451309E+00 ( 12.113eV) - 0.4340073E+00 ( 11.810eV) - 0.4159745E+00 ( 11.319eV) - 0.4139523E+00 ( 11.264eV) - 0.3878379E+00 ( 10.554eV) - 0.3603955E+00 ( 9.807eV) - 0.3492382E+00 ( 9.503eV) - 0.3380306E+00 ( 9.198eV) - 0.3306194E+00 ( 8.997eV) - 0.3199697E+00 ( 8.707eV) - 0.3041806E+00 ( 8.277eV) - 0.3013915E+00 ( 8.201eV) - 0.2883353E+00 ( 7.846eV) - 0.2814772E+00 ( 7.659eV) - 0.2597677E+00 ( 7.069eV) - 0.2359553E+00 ( 6.421eV) - 0.2139348E+00 ( 5.822eV) - 0.2064933E+00 ( 5.619eV) - 0.1767728E+00 ( 4.810eV) - 0.1764376E+00 ( 4.801eV) - 0.1691774E+00 ( 4.604eV) - 0.1282531E+00 ( 3.490eV) - -0.6444581E-01 ( -1.754eV) - -0.7657673E-01 ( -2.084eV) - -0.1246850E+00 ( -3.393eV) - -0.1413706E+00 ( -3.847eV) - -0.1520744E+00 ( -4.138eV) - -0.1780959E+00 ( -4.846eV) - -0.1787381E+00 ( -4.864eV) - -0.2266886E+00 ( -6.169eV) - -0.2460202E+00 ( -6.695eV) - -0.2777617E+00 ( -7.558eV) - -0.3008925E+00 ( -8.188eV) - -0.4037661E+00 ( -10.987eV) - - Total PSPW energy : -0.2088906540E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312434E+01 - main loop : 0.126939E+02 - epilogue : 0.379980E-01 - total : 0.158562E+02 - cputime/step: 0.151118E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.104741E+00 0.124692E-02 - dot products : 0.237867E+01 0.283175E-01 - geodesic : 0.235373E+01 0.280206E-01 - ffm_dgemm : 0.468728E+00 0.558009E-02 - fmf_dgemm : 0.185208E+01 0.220486E-01 - m_diagonalize : 0.443180E-01 0.527595E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300716E+00 0.357995E-02 - local pseudopotentials : 0.806093E-03 0.959635E-05 - non-local pseudopotentials : 0.302841E+01 0.360525E-01 - hartree potentials : 0.117879E-01 0.140332E-03 - ion-ion interaction : 0.119879E+01 0.142713E-01 - structure factors : 0.962613E-01 0.114597E-02 - phase factors : 0.619888E-04 0.737962E-06 - masking and packing : 0.421060E+00 0.501262E-02 - queue fft : 0.394936E+01 0.470162E-01 - queue fft (serial) : 0.215324E+01 0.256338E-01 - queue fft (message passing): 0.149748E+01 0.178271E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:25:47 2011 <<< - - -------- - Step 126 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18664662 5.14585596 3.35293742 - 2 Si 14.0000 4.04791435 6.10042701 7.04246079 - 3 Si 14.0000 1.12655839 9.97051693 4.30663132 - 4 Si 14.0000 4.10800258 1.27576604 6.08876689 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75860739 8.08813940 8.87143814 - 7 Mg 12.0000 4.47595358 3.15814357 1.52396007 - 8 O 8.0000 0.59543307 8.38236960 1.84208790 - 9 O 8.0000 4.63912790 2.86391337 8.55331032 - 10 O 8.0000 3.50755945 6.97274528 4.08078346 - 11 O 8.0000 1.72700152 4.27353769 6.31461475 - 12 O 8.0000 1.56870441 4.52668136 0.51789761 - 13 O 8.0000 3.66585655 6.71960160 9.87750060 - 14 O 8.0000 1.85013055 1.46452549 2.57403815 - 15 O 8.0000 3.38443042 9.78175748 7.82136006 - 16 O 8.0000 4.73946490 10.61103232 3.76958847 - 17 O 8.0000 0.49509606 0.63525065 6.62580974 - 18 O 8.0000 0.00439311 7.58600598 5.80093289 - 19 O 8.0000 5.23016786 3.66027698 4.59446532 - 20 H 1.0000 4.89714521 7.43266075 2.65896645 - 21 H 1.0000 0.33741576 3.81362222 7.73643176 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.260 0.626 > - a2=< -0.132 11.077 0.108 > - a3=< -1.277 0.430 9.661 > - a= 6.678 b= 11.078 c= 9.754 - alpha= 86.831 beta= 92.239 gamma= 92.860 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:47 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.260 0.626 > - a2=< -0.132 11.077 0.108 > - a3=< -1.277 0.430 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.078 c= 9.754 - alpha= 86.831 beta= 92.239 gamma= 92.860 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63195871 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088906540E+03 -0.31670E-09 0.38415E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:25:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088906540E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2304826090E+02 ( 0.48017E+00/electron) - hartree energy : 0.4550774327E+02 ( 0.94808E+00/electron) - exc-corr energy : -0.5276750462E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018959895E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491206641E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446519771E+03 ( -0.30136E+01/electron) - V_nl (planewave) : -0.4203590173E+01 ( -0.87575E-01/electron) - V_Coul (planewave) : 0.9101548653E+02 ( 0.18962E+01/electron) - V_xc. (planewave) : -0.6823232241E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454388529E+00 - - orbital energies: - 0.6073548E+00 ( 16.527eV) - 0.6021072E+00 ( 16.384eV) - 0.5994880E+00 ( 16.313eV) - 0.5694930E+00 ( 15.497eV) - 0.5620987E+00 ( 15.296eV) - 0.5520217E+00 ( 15.021eV) - 0.5243906E+00 ( 14.270eV) - 0.5121924E+00 ( 13.938eV) - 0.4929401E+00 ( 13.414eV) - 0.4894201E+00 ( 13.318eV) - 0.4736019E+00 ( 12.887eV) - 0.4662622E+00 ( 12.688eV) - 0.4561030E+00 ( 12.411eV) - 0.4504393E+00 ( 12.257eV) - 0.4451309E+00 ( 12.113eV) - 0.4340073E+00 ( 11.810eV) - 0.4159745E+00 ( 11.319eV) - 0.4139523E+00 ( 11.264eV) - 0.3878379E+00 ( 10.554eV) - 0.3603955E+00 ( 9.807eV) - 0.3492382E+00 ( 9.503eV) - 0.3380306E+00 ( 9.198eV) - 0.3306194E+00 ( 8.997eV) - 0.3199697E+00 ( 8.707eV) - 0.3041806E+00 ( 8.277eV) - 0.3013915E+00 ( 8.201eV) - 0.2883353E+00 ( 7.846eV) - 0.2814772E+00 ( 7.659eV) - 0.2597677E+00 ( 7.069eV) - 0.2359553E+00 ( 6.421eV) - 0.2139348E+00 ( 5.822eV) - 0.2064933E+00 ( 5.619eV) - 0.1767728E+00 ( 4.810eV) - 0.1764376E+00 ( 4.801eV) - 0.1691774E+00 ( 4.604eV) - 0.1282531E+00 ( 3.490eV) - -0.6444580E-01 ( -1.754eV) - -0.7657675E-01 ( -2.084eV) - -0.1246850E+00 ( -3.393eV) - -0.1413705E+00 ( -3.847eV) - -0.1520743E+00 ( -4.138eV) - -0.1780959E+00 ( -4.846eV) - -0.1787381E+00 ( -4.864eV) - -0.2266886E+00 ( -6.169eV) - -0.2460202E+00 ( -6.695eV) - -0.2777617E+00 ( -7.558eV) - -0.3008925E+00 ( -8.188eV) - -0.4037660E+00 ( -10.987eV) - - Total PSPW energy : -0.2088906540E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00152 0.00259 -0.00158 ) - 2 Si ( -0.00152 -0.00259 0.00158 ) - 3 Si ( -0.00054 -0.00657 0.00460 ) - 4 Si ( 0.00054 0.00657 -0.00460 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00135 0.00652 -0.00265 ) - 7 Mg ( -0.00135 -0.00652 0.00265 ) - 8 O ( -0.00297 0.00084 -0.00417 ) - 9 O ( 0.00297 -0.00084 0.00417 ) - 10 O ( -0.00678 0.00133 0.01247 ) - 11 O ( 0.00678 -0.00133 -0.01247 ) - 12 O ( -0.00165 -0.00609 0.02469 ) - 13 O ( 0.00165 0.00609 -0.02469 ) - 14 O ( -0.02221 -0.00350 0.00867 ) - 15 O ( 0.02221 0.00350 -0.00867 ) - 16 O ( -0.01166 -0.00446 0.02236 ) - 17 O ( 0.01166 0.00446 -0.02236 ) - 18 O ( -0.00400 0.00700 0.01530 ) - 19 O ( 0.00400 -0.00700 -0.01530 ) - 20 H ( -0.00346 -0.00222 -0.00074 ) - 21 H ( 0.00346 0.00222 0.00074 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.715538E-01 - |F|/nion = 0.340732E-02 - max|Fatom|= 0.256116E-01 ( 1.317eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01292 0.02276 -0.00504 ) - ( 0.03664 -0.00748 -0.00170 ) - ( -0.00228 -0.00024 0.01806 ) - =================================================== - |S| = 0.49429E-01 - pressure = 0.783E-02 au - = 0.230E+01 Mbar - = 0.230E+03 GPa - = 0.227E+07 atm - - - dE/da = 0.01121 - dE/db = -0.00775 - dE/dc = 0.01847 - dE/dalpha = 0.02549 - dE/dbeta = 0.02599 - dE/dgamma = -0.24891 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223889E+00 - main loop : 0.563352E+01 - epilogue : 0.404222E-01 - total : 0.589783E+01 - cputime/step: 0.140838E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.343678E-01 0.859195E-02 - dot products : 0.339884E+00 0.849710E-01 - geodesic : 0.436821E-01 0.109205E-01 - ffm_dgemm : 0.138690E-01 0.346726E-02 - fmf_dgemm : 0.402000E-01 0.100500E-01 - m_diagonalize : 0.237989E-02 0.594974E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142956E-01 0.357389E-02 - local pseudopotentials : 0.438309E-02 0.109577E-02 - non-local pseudopotentials : 0.556786E+00 0.139197E+00 - hartree potentials : 0.621080E-03 0.155270E-03 - ion-ion interaction : 0.125996E+01 0.314991E+00 - structure factors : 0.323904E-01 0.809759E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.463037E-01 0.115759E-01 - queue fft : 0.185345E+00 0.463363E-01 - queue fft (serial) : 0.101798E+00 0.254494E-01 - queue fft (message passing): 0.690186E-01 0.172547E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:25:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 126 -208.89065404 -2.1D-04 0.23798 0.07823 0.00025 0.00143 9313.2 - ok ok - - Forcing step in negative mode 1 eval=-9.2D+00 grad= 1.3D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-7.9D+00 grad= 2.6D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-3.2D+00 grad= 3.8D-03 step=-9.0D-03 - Forcing step in negative mode 4 eval=-2.1D-01 grad=-1.1D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:25:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99981981655430 47.99999999999999 1.8018344569981082E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.271 0.618 > - a2=< -0.167 11.095 0.109 > - a3=< -1.274 0.439 9.652 > - reciprocal: b1=< 0.935 0.013 0.123 > - b2=< 0.025 0.567 -0.022 > - b3=< -0.060 -0.007 0.643 > - lattice: a= 6.676 b= 11.097 c= 9.746 - alpha= 86.751 beta= 92.306 gamma= 93.139 - omega= 719.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63139833 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:25:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088744961E+03 -0.13665E-03 0.28868E-01 - 20 -0.2088747416E+03 -0.25741E-05 0.71747E-05 - 30 -0.2088747471E+03 -0.45658E-07 0.13953E-06 - 40 -0.2088747471E+03 -0.76118E-09 0.16960E-08 - 50 -0.2088747471E+03 -0.52107E-09 0.21716E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088747471E+03 ( -0.99464E+01/ion) - total orbital energy: 0.2300796690E+02 ( 0.47933E+00/electron) - hartree energy : 0.4540519083E+02 ( 0.94594E+00/electron) - exc-corr energy : -0.5276602792E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019413740E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1490896006E+03 ( 0.31060E+01/electron) - V_local (planewave) : -0.1444929795E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.4169157145E+01 ( -0.86857E-01/electron) - V_Coul (planewave) : 0.9081038166E+02 ( 0.18919E+01/electron) - V_xc. (planewave) : -0.6822987871E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8456769164E+00 - - orbital energies: - 0.6089505E+00 ( 16.571eV) - 0.5999872E+00 ( 16.327eV) - 0.5970040E+00 ( 16.245eV) - 0.5651748E+00 ( 15.379eV) - 0.5608539E+00 ( 15.262eV) - 0.5504715E+00 ( 14.979eV) - 0.5264891E+00 ( 14.327eV) - 0.5104192E+00 ( 13.889eV) - 0.4930417E+00 ( 13.416eV) - 0.4875091E+00 ( 13.266eV) - 0.4748125E+00 ( 12.920eV) - 0.4638700E+00 ( 12.623eV) - 0.4563565E+00 ( 12.418eV) - 0.4522287E+00 ( 12.306eV) - 0.4460871E+00 ( 12.139eV) - 0.4337895E+00 ( 11.804eV) - 0.4154437E+00 ( 11.305eV) - 0.4137814E+00 ( 11.260eV) - 0.3863910E+00 ( 10.514eV) - 0.3612028E+00 ( 9.829eV) - 0.3508901E+00 ( 9.548eV) - 0.3397274E+00 ( 9.245eV) - 0.3322229E+00 ( 9.040eV) - 0.3191171E+00 ( 8.684eV) - 0.3047145E+00 ( 8.292eV) - 0.3010622E+00 ( 8.192eV) - 0.2869504E+00 ( 7.808eV) - 0.2801265E+00 ( 7.623eV) - 0.2581943E+00 ( 7.026eV) - 0.2362098E+00 ( 6.428eV) - 0.2139498E+00 ( 5.822eV) - 0.2057248E+00 ( 5.598eV) - 0.1755217E+00 ( 4.776eV) - 0.1750024E+00 ( 4.762eV) - 0.1676812E+00 ( 4.563eV) - 0.1302316E+00 ( 3.544eV) - -0.6490881E-01 ( -1.766eV) - -0.7649805E-01 ( -2.082eV) - -0.1238123E+00 ( -3.369eV) - -0.1414925E+00 ( -3.850eV) - -0.1529340E+00 ( -4.162eV) - -0.1780121E+00 ( -4.844eV) - -0.1820676E+00 ( -4.954eV) - -0.2272836E+00 ( -6.185eV) - -0.2474025E+00 ( -6.732eV) - -0.2781163E+00 ( -7.568eV) - -0.3003310E+00 ( -8.172eV) - -0.4043487E+00 ( -11.003eV) - - Total PSPW energy : -0.2088747471E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317948E+01 - main loop : 0.146443E+02 - epilogue : 0.365081E-01 - total : 0.178603E+02 - cputime/step: 0.152545E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119604E+00 0.124588E-02 - dot products : 0.273733E+01 0.285139E-01 - geodesic : 0.267719E+01 0.278874E-01 - ffm_dgemm : 0.518470E+00 0.540073E-02 - fmf_dgemm : 0.206441E+01 0.215042E-01 - m_diagonalize : 0.490556E-01 0.510996E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343699E+00 0.358020E-02 - local pseudopotentials : 0.802040E-03 0.835458E-05 - non-local pseudopotentials : 0.350042E+01 0.364627E-01 - hartree potentials : 0.135076E-01 0.140704E-03 - ion-ion interaction : 0.149927E+01 0.156174E-01 - structure factors : 0.116004E+00 0.120838E-02 - phase factors : 0.488758E-04 0.509123E-06 - masking and packing : 0.486282E+00 0.506544E-02 - queue fft : 0.455674E+01 0.474661E-01 - queue fft (serial) : 0.247339E+01 0.257645E-01 - queue fft (message passing): 0.173138E+01 0.180352E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:11 2011 <<< - Line search: - step= 1.00 grad=-5.1D-03 hess= 2.1D-02 energy= -208.874747 mode=bracket - new step= 0.12 predicted energy= -208.890965 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992262550939 47.99999999999999 7.7374490608406177E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.262 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.753 - alpha= 86.821 beta= 92.247 gamma= 92.894 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63189037 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088850869E+03 -0.10807E-03 0.22280E-01 - 20 -0.2088852785E+03 -0.20408E-05 0.55951E-05 - 30 -0.2088852828E+03 -0.35411E-07 0.10863E-06 - 40 -0.2088852829E+03 -0.57028E-09 0.13091E-08 - 50 -0.2088852829E+03 -0.38732E-09 0.15638E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088852829E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304341796E+02 ( 0.48007E+00/electron) - hartree energy : 0.4549033505E+02 ( 0.94772E+00/electron) - exc-corr energy : -0.5276661065E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019028266E+03 ( -0.96144E+01/ion) - - kinetic (planewave) : 0.1491073023E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1446193299E+03 ( -0.30129E+01/electron) - V_nl (planewave) : -0.4194153000E+01 ( -0.87378E-01/electron) - V_Coul (planewave) : 0.9098067010E+02 ( 0.18954E+01/electron) - V_xc. (planewave) : -0.6823107152E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454574819E+00 - - orbital energies: - 0.6072553E+00 ( 16.524eV) - 0.6017942E+00 ( 16.376eV) - 0.5991090E+00 ( 16.303eV) - 0.5688002E+00 ( 15.478eV) - 0.5618925E+00 ( 15.290eV) - 0.5517150E+00 ( 15.013eV) - 0.5245524E+00 ( 14.274eV) - 0.5119714E+00 ( 13.932eV) - 0.4934054E+00 ( 13.426eV) - 0.4894035E+00 ( 13.317eV) - 0.4737933E+00 ( 12.893eV) - 0.4659028E+00 ( 12.678eV) - 0.4560631E+00 ( 12.410eV) - 0.4508613E+00 ( 12.269eV) - 0.4452784E+00 ( 12.117eV) - 0.4340695E+00 ( 11.812eV) - 0.4159099E+00 ( 11.318eV) - 0.4140282E+00 ( 11.266eV) - 0.3878668E+00 ( 10.554eV) - 0.3605230E+00 ( 9.810eV) - 0.3493963E+00 ( 9.508eV) - 0.3382418E+00 ( 9.204eV) - 0.3308370E+00 ( 9.003eV) - 0.3198078E+00 ( 8.702eV) - 0.3042138E+00 ( 8.278eV) - 0.3013990E+00 ( 8.202eV) - 0.2881930E+00 ( 7.842eV) - 0.2813474E+00 ( 7.656eV) - 0.2596377E+00 ( 7.065eV) - 0.2360389E+00 ( 6.423eV) - 0.2138843E+00 ( 5.820eV) - 0.2064090E+00 ( 5.617eV) - 0.1765664E+00 ( 4.805eV) - 0.1763626E+00 ( 4.799eV) - 0.1689541E+00 ( 4.598eV) - 0.1284397E+00 ( 3.495eV) - -0.6453711E-01 ( -1.756eV) - -0.7659364E-01 ( -2.084eV) - -0.1246496E+00 ( -3.392eV) - -0.1413844E+00 ( -3.847eV) - -0.1522348E+00 ( -4.143eV) - -0.1781219E+00 ( -4.847eV) - -0.1791575E+00 ( -4.875eV) - -0.2267712E+00 ( -6.171eV) - -0.2462284E+00 ( -6.700eV) - -0.2778370E+00 ( -7.560eV) - -0.3008414E+00 ( -8.186eV) - -0.4038582E+00 ( -10.990eV) - - Total PSPW energy : -0.2088852829E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311835E+01 - main loop : 0.144871E+02 - epilogue : 0.385668E-01 - total : 0.176440E+02 - cputime/step: 0.155775E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116456E+00 0.125221E-02 - dot products : 0.269453E+01 0.289735E-01 - geodesic : 0.268595E+01 0.288812E-01 - ffm_dgemm : 0.516810E+00 0.555710E-02 - fmf_dgemm : 0.208732E+01 0.224443E-01 - m_diagonalize : 0.491209E-01 0.528182E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332953E+00 0.358014E-02 - local pseudopotentials : 0.657082E-03 0.706539E-05 - non-local pseudopotentials : 0.351145E+01 0.377575E-01 - hartree potentials : 0.129852E-01 0.139626E-03 - ion-ion interaction : 0.149758E+01 0.161030E-01 - structure factors : 0.115911E+00 0.124636E-02 - phase factors : 0.629425E-04 0.676801E-06 - masking and packing : 0.469593E+00 0.504939E-02 - queue fft : 0.439744E+01 0.472843E-01 - queue fft (serial) : 0.238839E+01 0.256816E-01 - queue fft (message passing): 0.167315E+01 0.179909E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.133 11.078 0.108 > - a3=< -1.277 0.430 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.079 c= 9.754 - alpha= 86.828 beta= 92.241 gamma= 92.869 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63194162 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088848627E+03 -0.10366E-05 0.23972E-03 - 20 -0.2088848645E+03 -0.18903E-07 0.50400E-07 - 30 -0.2088848646E+03 -0.65903E-09 0.92404E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088848646E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304746872E+02 ( 0.48016E+00/electron) - hartree energy : 0.4549904409E+02 ( 0.94790E+00/electron) - exc-corr energy : -0.5276643884E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018977326E+03 ( -0.96142E+01/ion) - - kinetic (planewave) : 0.1491063597E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1446311990E+03 ( -0.30131E+01/electron) - V_nl (planewave) : -0.4194897856E+01 ( -0.87394E-01/electron) - V_Coul (planewave) : 0.9099808818E+02 ( 0.18958E+01/electron) - V_xc. (planewave) : -0.6823088227E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454293380E+00 - - orbital energies: - 0.6072278E+00 ( 16.524eV) - 0.6019436E+00 ( 16.380eV) - 0.5993395E+00 ( 16.309eV) - 0.5692118E+00 ( 15.489eV) - 0.5620242E+00 ( 15.294eV) - 0.5518578E+00 ( 15.017eV) - 0.5244032E+00 ( 14.270eV) - 0.5121148E+00 ( 13.935eV) - 0.4934180E+00 ( 13.427eV) - 0.4895771E+00 ( 13.322eV) - 0.4737160E+00 ( 12.891eV) - 0.4661800E+00 ( 12.686eV) - 0.4560551E+00 ( 12.410eV) - 0.4506893E+00 ( 12.264eV) - 0.4451839E+00 ( 12.114eV) - 0.4340960E+00 ( 11.812eV) - 0.4159600E+00 ( 11.319eV) - 0.4140645E+00 ( 11.267eV) - 0.3879942E+00 ( 10.558eV) - 0.3604597E+00 ( 9.809eV) - 0.3492566E+00 ( 9.504eV) - 0.3380671E+00 ( 9.199eV) - 0.3306762E+00 ( 8.998eV) - 0.3198782E+00 ( 8.704eV) - 0.3041717E+00 ( 8.277eV) - 0.3014574E+00 ( 8.203eV) - 0.2883296E+00 ( 7.846eV) - 0.2814756E+00 ( 7.659eV) - 0.2597846E+00 ( 7.069eV) - 0.2360192E+00 ( 6.422eV) - 0.2138724E+00 ( 5.820eV) - 0.2064812E+00 ( 5.619eV) - 0.1767355E+00 ( 4.809eV) - 0.1764474E+00 ( 4.801eV) - 0.1691105E+00 ( 4.602eV) - 0.1282797E+00 ( 3.491eV) - -0.6451472E-01 ( -1.756eV) - -0.7661330E-01 ( -2.085eV) - -0.1247244E+00 ( -3.394eV) - -0.1413927E+00 ( -3.848eV) - -0.1521458E+00 ( -4.140eV) - -0.1781373E+00 ( -4.847eV) - -0.1788840E+00 ( -4.868eV) - -0.2267532E+00 ( -6.170eV) - -0.2461215E+00 ( -6.697eV) - -0.2778142E+00 ( -7.560eV) - -0.3009080E+00 ( -8.188eV) - -0.4038157E+00 ( -10.988eV) - - Total PSPW energy : -0.2088848646E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310894E+01 - main loop : 0.961554E+01 - epilogue : 0.407281E-01 - total : 0.127652E+02 - cputime/step: 0.155089E+00 ( 62 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.799053E-01 0.128879E-02 - dot products : 0.175953E+01 0.283795E-01 - geodesic : 0.189219E+01 0.305192E-01 - ffm_dgemm : 0.370627E+00 0.597785E-02 - fmf_dgemm : 0.143588E+01 0.231594E-01 - m_diagonalize : 0.347929E-01 0.561176E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.222947E+00 0.359593E-02 - local pseudopotentials : 0.571966E-03 0.922526E-05 - non-local pseudopotentials : 0.218085E+01 0.351750E-01 - hartree potentials : 0.818348E-02 0.131992E-03 - ion-ion interaction : 0.909537E+00 0.146700E-01 - structure factors : 0.699849E-01 0.112879E-02 - phase factors : 0.588894E-04 0.949829E-06 - masking and packing : 0.346535E+00 0.558927E-02 - queue fft : 0.300631E+01 0.484889E-01 - queue fft (serial) : 0.161142E+01 0.259907E-01 - queue fft (message passing): 0.117653E+01 0.189763E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:41 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.260 0.626 > - a2=< -0.131 11.076 0.108 > - a3=< -1.277 0.429 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.078 c= 9.755 - alpha= 86.833 beta= 92.237 gamma= 92.852 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63197580 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088904942E+03 -0.63125E-06 0.11311E-03 - 20 -0.2088904952E+03 -0.10321E-07 0.29064E-07 - 30 -0.2088904953E+03 -0.65316E-09 0.50911E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:26:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088904953E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2304962299E+02 ( 0.48020E+00/electron) - hartree energy : 0.4551070600E+02 ( 0.94814E+00/electron) - exc-corr energy : -0.5276744664E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018942238E+03 ( -0.96140E+01/ion) - - kinetic (planewave) : 0.1491203558E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1446560636E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4203822943E+01 ( -0.87580E-01/electron) - V_Coul (planewave) : 0.9102141200E+02 ( 0.18963E+01/electron) - V_xc. (planewave) : -0.6823225822E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454293992E+00 - - orbital energies: - 0.6073502E+00 ( 16.527eV) - 0.6021549E+00 ( 16.386eV) - 0.5995657E+00 ( 16.315eV) - 0.5696326E+00 ( 15.501eV) - 0.5621437E+00 ( 15.297eV) - 0.5520669E+00 ( 15.023eV) - 0.5243429E+00 ( 14.268eV) - 0.5122391E+00 ( 13.939eV) - 0.4929446E+00 ( 13.414eV) - 0.4894773E+00 ( 13.319eV) - 0.4735779E+00 ( 12.887eV) - 0.4663555E+00 ( 12.690eV) - 0.4561027E+00 ( 12.411eV) - 0.4503784E+00 ( 12.256eV) - 0.4450994E+00 ( 12.112eV) - 0.4340159E+00 ( 11.810eV) - 0.4159919E+00 ( 11.320eV) - 0.4139645E+00 ( 11.265eV) - 0.3878799E+00 ( 10.555eV) - 0.3603746E+00 ( 9.806eV) - 0.3491924E+00 ( 9.502eV) - 0.3379727E+00 ( 9.197eV) - 0.3305652E+00 ( 8.995eV) - 0.3199939E+00 ( 8.708eV) - 0.3041668E+00 ( 8.277eV) - 0.3014109E+00 ( 8.202eV) - 0.2883803E+00 ( 7.847eV) - 0.2815204E+00 ( 7.661eV) - 0.2598167E+00 ( 7.070eV) - 0.2359485E+00 ( 6.421eV) - 0.2139305E+00 ( 5.821eV) - 0.2065171E+00 ( 5.620eV) - 0.1768289E+00 ( 4.812eV) - 0.1764664E+00 ( 4.802eV) - 0.1692289E+00 ( 4.605eV) - 0.1282000E+00 ( 3.489eV) - -0.6443827E-01 ( -1.753eV) - -0.7658356E-01 ( -2.084eV) - -0.1247089E+00 ( -3.394eV) - -0.1413739E+00 ( -3.847eV) - -0.1520427E+00 ( -4.137eV) - -0.1781008E+00 ( -4.846eV) - -0.1786481E+00 ( -4.861eV) - -0.2266836E+00 ( -6.168eV) - -0.2459851E+00 ( -6.694eV) - -0.2777547E+00 ( -7.558eV) - -0.3009151E+00 ( -8.188eV) - -0.4037519E+00 ( -10.987eV) - - Total PSPW energy : -0.2088904953E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310907E+01 - main loop : 0.915406E+01 - epilogue : 0.376251E-01 - total : 0.123008E+02 - cputime/step: 0.152568E+00 ( 60 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.744843E-01 0.124141E-02 - dot products : 0.170660E+01 0.284433E-01 - geodesic : 0.164520E+01 0.274200E-01 - ffm_dgemm : 0.335996E+00 0.559994E-02 - fmf_dgemm : 0.133118E+01 0.221863E-01 - m_diagonalize : 0.322168E-01 0.536946E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.214249E+00 0.357081E-02 - local pseudopotentials : 0.662088E-03 0.110348E-04 - non-local pseudopotentials : 0.222072E+01 0.370119E-01 - hartree potentials : 0.900435E-02 0.150073E-03 - ion-ion interaction : 0.895281E+00 0.149214E-01 - structure factors : 0.711026E-01 0.118504E-02 - phase factors : 0.600815E-04 0.100136E-05 - masking and packing : 0.292331E+00 0.487219E-02 - queue fft : 0.278570E+01 0.464283E-01 - queue fft (serial) : 0.152859E+01 0.254765E-01 - queue fft (message passing): 0.104059E+01 0.173432E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:26:54 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:26:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995870109370 48.00000000000000 4.1298906296560745E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.133 11.078 0.108 > - a3=< -1.277 0.430 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.079 c= 9.754 - alpha= 86.828 beta= 92.240 gamma= 92.869 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63194250 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:26:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088848741E+03 -0.50771E-06 0.10841E-03 - 20 -0.2088848750E+03 -0.81344E-08 0.23744E-07 - 30 -0.2088848750E+03 -0.89290E-09 0.34798E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088848750E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304737213E+02 ( 0.48015E+00/electron) - hartree energy : 0.4549924648E+02 ( 0.94790E+00/electron) - exc-corr energy : -0.5276641746E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018974409E+03 ( -0.96142E+01/ion) - - kinetic (planewave) : 0.1491062638E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1446315913E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4194935665E+01 ( -0.87394E-01/electron) - V_Coul (planewave) : 0.9099849296E+02 ( 0.18958E+01/electron) - V_xc. (planewave) : -0.6823085774E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454298865E+00 - - orbital energies: - 0.6072114E+00 ( 16.523eV) - 0.6019495E+00 ( 16.380eV) - 0.5993449E+00 ( 16.309eV) - 0.5692014E+00 ( 15.489eV) - 0.5620220E+00 ( 15.294eV) - 0.5518557E+00 ( 15.017eV) - 0.5244005E+00 ( 14.270eV) - 0.5121328E+00 ( 13.936eV) - 0.4934157E+00 ( 13.427eV) - 0.4895721E+00 ( 13.322eV) - 0.4737194E+00 ( 12.891eV) - 0.4661900E+00 ( 12.686eV) - 0.4560558E+00 ( 12.410eV) - 0.4506821E+00 ( 12.264eV) - 0.4451682E+00 ( 12.114eV) - 0.4341021E+00 ( 11.813eV) - 0.4159520E+00 ( 11.319eV) - 0.4140662E+00 ( 11.267eV) - 0.3880028E+00 ( 10.558eV) - 0.3604559E+00 ( 9.809eV) - 0.3492496E+00 ( 9.504eV) - 0.3380547E+00 ( 9.199eV) - 0.3306773E+00 ( 8.998eV) - 0.3198833E+00 ( 8.705eV) - 0.3041652E+00 ( 8.277eV) - 0.3014624E+00 ( 8.203eV) - 0.2883360E+00 ( 7.846eV) - 0.2814641E+00 ( 7.659eV) - 0.2597871E+00 ( 7.069eV) - 0.2360179E+00 ( 6.422eV) - 0.2138684E+00 ( 5.820eV) - 0.2064910E+00 ( 5.619eV) - 0.1767358E+00 ( 4.809eV) - 0.1764474E+00 ( 4.801eV) - 0.1691068E+00 ( 4.602eV) - 0.1282757E+00 ( 3.491eV) - -0.6452842E-01 ( -1.756eV) - -0.7660475E-01 ( -2.085eV) - -0.1247331E+00 ( -3.394eV) - -0.1413961E+00 ( -3.848eV) - -0.1521444E+00 ( -4.140eV) - -0.1781323E+00 ( -4.847eV) - -0.1788933E+00 ( -4.868eV) - -0.2267501E+00 ( -6.170eV) - -0.2461182E+00 ( -6.697eV) - -0.2778063E+00 ( -7.560eV) - -0.3009168E+00 ( -8.188eV) - -0.4038136E+00 ( -10.988eV) - - Total PSPW energy : -0.2088848750E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315064E+01 - main loop : 0.907812E+01 - epilogue : 0.358400E-01 - total : 0.122646E+02 - cputime/step: 0.153866E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.740135E-01 0.125447E-02 - dot products : 0.166925E+01 0.282924E-01 - geodesic : 0.163513E+01 0.277140E-01 - ffm_dgemm : 0.330890E+00 0.560830E-02 - fmf_dgemm : 0.132316E+01 0.224264E-01 - m_diagonalize : 0.315557E-01 0.534842E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.211233E+00 0.358023E-02 - local pseudopotentials : 0.691891E-03 0.117270E-04 - non-local pseudopotentials : 0.221006E+01 0.374587E-01 - hartree potentials : 0.826550E-02 0.140093E-03 - ion-ion interaction : 0.897318E+00 0.152088E-01 - structure factors : 0.715480E-01 0.121268E-02 - phase factors : 0.560284E-04 0.949633E-06 - masking and packing : 0.300918E+00 0.510030E-02 - queue fft : 0.277735E+01 0.470738E-01 - queue fft (serial) : 0.151308E+01 0.256454E-01 - queue fft (message passing): 0.105405E+01 0.178652E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.133 11.078 0.108 > - a3=< -1.277 0.430 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.079 c= 9.754 - alpha= 86.828 beta= 92.238 gamma= 92.869 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63194427 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088848954E+03 -0.10083E-07 0.21731E-05 - 20 -0.2088848954E+03 -0.70510E-09 0.39893E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088848954E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304717971E+02 ( 0.48015E+00/electron) - hartree energy : 0.4549965449E+02 ( 0.94791E+00/electron) - exc-corr energy : -0.5276637671E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018968552E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491061047E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1446323871E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4195035560E+01 ( -0.87397E-01/electron) - V_Coul (planewave) : 0.9099930898E+02 ( 0.18958E+01/electron) - V_xc. (planewave) : -0.6823081125E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454310120E+00 - - orbital energies: - 0.6071763E+00 ( 16.522eV) - 0.6019616E+00 ( 16.380eV) - 0.5993552E+00 ( 16.309eV) - 0.5691798E+00 ( 15.488eV) - 0.5620182E+00 ( 15.293eV) - 0.5518514E+00 ( 15.017eV) - 0.5243953E+00 ( 14.270eV) - 0.5121692E+00 ( 13.937eV) - 0.4934111E+00 ( 13.427eV) - 0.4895615E+00 ( 13.322eV) - 0.4737262E+00 ( 12.891eV) - 0.4662101E+00 ( 12.686eV) - 0.4560576E+00 ( 12.410eV) - 0.4506676E+00 ( 12.263eV) - 0.4451360E+00 ( 12.113eV) - 0.4341134E+00 ( 11.813eV) - 0.4159357E+00 ( 11.318eV) - 0.4140697E+00 ( 11.267eV) - 0.3880198E+00 ( 10.559eV) - 0.3604489E+00 ( 9.808eV) - 0.3492345E+00 ( 9.503eV) - 0.3380303E+00 ( 9.198eV) - 0.3306794E+00 ( 8.998eV) - 0.3198946E+00 ( 8.705eV) - 0.3041527E+00 ( 8.276eV) - 0.3014724E+00 ( 8.204eV) - 0.2883493E+00 ( 7.846eV) - 0.2814413E+00 ( 7.658eV) - 0.2597916E+00 ( 7.069eV) - 0.2360157E+00 ( 6.422eV) - 0.2138609E+00 ( 5.819eV) - 0.2065110E+00 ( 5.619eV) - 0.1767373E+00 ( 4.809eV) - 0.1764474E+00 ( 4.801eV) - 0.1691002E+00 ( 4.601eV) - 0.1282680E+00 ( 3.490eV) - -0.6455703E-01 ( -1.757eV) - -0.7658694E-01 ( -2.084eV) - -0.1247516E+00 ( -3.395eV) - -0.1414034E+00 ( -3.848eV) - -0.1521416E+00 ( -4.140eV) - -0.1781212E+00 ( -4.847eV) - -0.1789115E+00 ( -4.868eV) - -0.2267453E+00 ( -6.170eV) - -0.2461101E+00 ( -6.697eV) - -0.2777899E+00 ( -7.559eV) - -0.3009343E+00 ( -8.189eV) - -0.4038088E+00 ( -10.988eV) - - Total PSPW energy : -0.2088848954E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311014E+01 - main loop : 0.574259E+01 - epilogue : 0.403440E-01 - total : 0.889307E+01 - cputime/step: 0.155205E+00 ( 37 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.478163E-01 0.129233E-02 - dot products : 0.103842E+01 0.280653E-01 - geodesic : 0.969897E+00 0.262134E-01 - ffm_dgemm : 0.201179E+00 0.543728E-02 - fmf_dgemm : 0.809162E+00 0.218692E-01 - m_diagonalize : 0.194421E-01 0.525462E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.132497E+00 0.358100E-02 - local pseudopotentials : 0.716925E-03 0.193763E-04 - non-local pseudopotentials : 0.141643E+01 0.382820E-01 - hartree potentials : 0.523138E-02 0.141389E-03 - ion-ion interaction : 0.604571E+00 0.163398E-01 - structure factors : 0.463290E-01 0.125214E-02 - phase factors : 0.638962E-04 0.172692E-05 - masking and packing : 0.194487E+00 0.525641E-02 - queue fft : 0.174613E+01 0.471928E-01 - queue fft (serial) : 0.950219E+00 0.256816E-01 - queue fft (message passing): 0.661949E+00 0.178905E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:15 2011 <<< -warning: line search wanted E= -208.890965 found E= -208.885283 Giving up search, set alpha= 0.02 - - -------- - Step 127 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18633623 5.14601937 3.35272643 - 2 Si 14.0000 4.04770077 6.10050660 7.04241547 - 3 Si 14.0000 1.12591963 9.97059521 4.30689425 - 4 Si 14.0000 4.10811736 1.27593076 6.08824766 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75819730 8.08891061 8.87124297 - 7 Mg 12.0000 4.47583970 3.15761536 1.52389893 - 8 O 8.0000 0.59463190 8.38291933 1.84198971 - 9 O 8.0000 4.63940510 2.86360664 8.55315220 - 10 O 8.0000 3.50694847 6.97268360 4.08086130 - 11 O 8.0000 1.72708852 4.27384237 6.31428061 - 12 O 8.0000 1.56886191 4.52663093 0.51775045 - 13 O 8.0000 3.66517509 6.71989504 9.87739145 - 14 O 8.0000 1.84975463 1.46443842 2.57381606 - 15 O 8.0000 3.38428236 9.78208755 7.82132585 - 16 O 8.0000 4.73899999 10.61086226 3.76955551 - 17 O 8.0000 0.49503701 0.63566371 6.62558640 - 18 O 8.0000 0.00378237 7.58642920 5.80102884 - 19 O 8.0000 5.23025462 3.66009677 4.59411307 - 20 H 1.0000 4.89609890 7.43247098 2.65843680 - 21 H 1.0000 0.33793810 3.81405499 7.73670511 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.260 0.626 > - a2=< -0.132 11.077 0.108 > - a3=< -1.277 0.430 9.661 > - a= 6.678 b= 11.079 c= 9.754 - alpha= 86.830 beta= 92.240 gamma= 92.865 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.260 0.626 > - a2=< -0.132 11.077 0.108 > - a3=< -1.277 0.430 9.661 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.079 c= 9.754 - alpha= 86.830 beta= 92.240 gamma= 92.865 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63195016 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088847890E+03 -0.30673E-07 0.83648E-05 - 20 -0.2088847891E+03 -0.38651E-09 0.13627E-08 - 30 -0.2088847891E+03 -0.24453E-09 0.11440E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088847891E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304814114E+02 ( 0.48017E+00/electron) - hartree energy : 0.4550050617E+02 ( 0.94793E+00/electron) - exc-corr energy : -0.5276640805E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018968639E+03 ( -0.96141E+01/ion) - - kinetic (planewave) : 0.1491061925E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1446332061E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4195009818E+01 ( -0.87396E-01/electron) - V_Coul (planewave) : 0.9100101234E+02 ( 0.18959E+01/electron) - V_xc. (planewave) : -0.6823084784E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454246551E+00 - - orbital energies: - 0.6072247E+00 ( 16.524eV) - 0.6019679E+00 ( 16.381eV) - 0.5993781E+00 ( 16.310eV) - 0.5692810E+00 ( 15.491eV) - 0.5620462E+00 ( 15.294eV) - 0.5518807E+00 ( 15.018eV) - 0.5243787E+00 ( 14.269eV) - 0.5121384E+00 ( 13.936eV) - 0.4934201E+00 ( 13.427eV) - 0.4896058E+00 ( 13.323eV) - 0.4737035E+00 ( 12.890eV) - 0.4662263E+00 ( 12.687eV) - 0.4560541E+00 ( 12.410eV) - 0.4506601E+00 ( 12.263eV) - 0.4451682E+00 ( 12.114eV) - 0.4341003E+00 ( 11.813eV) - 0.4159685E+00 ( 11.319eV) - 0.4140704E+00 ( 11.268eV) - 0.3880155E+00 ( 10.559eV) - 0.3604491E+00 ( 9.808eV) - 0.3492335E+00 ( 9.503eV) - 0.3380379E+00 ( 9.199eV) - 0.3306491E+00 ( 8.997eV) - 0.3198900E+00 ( 8.705eV) - 0.3041646E+00 ( 8.277eV) - 0.3014671E+00 ( 8.203eV) - 0.2883521E+00 ( 7.847eV) - 0.2814971E+00 ( 7.660eV) - 0.2598090E+00 ( 7.070eV) - 0.2360158E+00 ( 6.422eV) - 0.2138704E+00 ( 5.820eV) - 0.2064932E+00 ( 5.619eV) - 0.1767636E+00 ( 4.810eV) - 0.1764616E+00 ( 4.802eV) - 0.1691362E+00 ( 4.602eV) - 0.1282531E+00 ( 3.490eV) - -0.6451100E-01 ( -1.755eV) - -0.7661688E-01 ( -2.085eV) - -0.1247365E+00 ( -3.394eV) - -0.1413943E+00 ( -3.848eV) - -0.1521305E+00 ( -4.140eV) - -0.1781399E+00 ( -4.847eV) - -0.1788389E+00 ( -4.866eV) - -0.2267504E+00 ( -6.170eV) - -0.2461040E+00 ( -6.697eV) - -0.2778106E+00 ( -7.560eV) - -0.3009193E+00 ( -8.188eV) - -0.4038087E+00 ( -10.988eV) - - Total PSPW energy : -0.2088847891E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00143 0.00270 -0.00112 ) - 2 Si ( -0.00143 -0.00270 0.00112 ) - 3 Si ( -0.00004 -0.00657 0.00280 ) - 4 Si ( 0.00004 0.00657 -0.00280 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00142 0.00645 -0.00257 ) - 7 Mg ( -0.00142 -0.00645 0.00257 ) - 8 O ( -0.00095 -0.00023 -0.01161 ) - 9 O ( 0.00095 0.00023 0.01161 ) - 10 O ( -0.00883 0.00211 0.02093 ) - 11 O ( 0.00883 -0.00211 -0.02093 ) - 12 O ( -0.00176 -0.00582 0.02369 ) - 13 O ( 0.00176 0.00582 -0.02369 ) - 14 O ( -0.01979 -0.00430 -0.00022 ) - 15 O ( 0.01979 0.00430 0.00022 ) - 16 O ( -0.01085 -0.00451 0.01828 ) - 17 O ( 0.01085 0.00451 -0.01828 ) - 18 O ( -0.00228 0.00617 0.00945 ) - 19 O ( 0.00228 -0.00617 -0.00945 ) - 20 H ( -0.00329 -0.00227 -0.00121 ) - 21 H ( 0.00329 0.00227 0.00121 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.692631E-01 - |F|/nion = 0.329824E-02 - max|Fatom|= 0.244581E-01 ( 1.258eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01211 0.02251 -0.00525 ) - ( 0.03628 -0.00775 -0.00150 ) - ( -0.00246 -0.00013 0.01908 ) - =================================================== - |S| = 0.49288E-01 - pressure = 0.781E-02 au - = 0.230E+01 Mbar - = 0.230E+03 GPa - = 0.227E+07 atm - - - dE/da = 0.01040 - dE/db = -0.00802 - dE/dc = 0.01951 - dE/dalpha = 0.02402 - dE/dbeta = 0.02662 - dE/dgamma = -0.24630 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312670E+01 - main loop : 0.126022E+02 - epilogue : 0.392711E-01 - total : 0.157682E+02 - cputime/step: 0.252044E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.901141E-01 0.180228E-02 - dot products : 0.165952E+01 0.331904E-01 - geodesic : 0.135490E+01 0.270981E-01 - ffm_dgemm : 0.263138E+00 0.526276E-02 - fmf_dgemm : 0.106963E+01 0.213926E-01 - m_diagonalize : 0.254426E-01 0.508852E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178726E+00 0.357452E-02 - local pseudopotentials : 0.517821E-02 0.103564E-03 - non-local pseudopotentials : 0.228862E+01 0.457723E-01 - hartree potentials : 0.723624E-02 0.144725E-03 - ion-ion interaction : 0.185901E+01 0.371802E-01 - structure factors : 0.837798E-01 0.167560E-02 - phase factors : 0.650883E-04 0.130177E-05 - masking and packing : 0.265138E+00 0.530275E-02 - queue fft : 0.233698E+01 0.467396E-01 - queue fft (serial) : 0.127818E+01 0.255635E-01 - queue fft (message passing): 0.876957E+00 0.175391E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:31 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 127 -208.88478910 5.9D-03 0.22861 0.07592 0.00008 0.00054 9410.7 - ok ok - - Forcing step in negative mode 1 eval=-1.0D+01 grad= 8.6D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-9.4D+00 grad= 1.6D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-3.5D+00 grad=-3.9D-02 step= 1.1D-02 - Taking step in negative mode 4 eval=-2.4D+00 grad= 2.1D-01 step=-8.6D-02 - Taking step in negative mode 5 eval=-1.8D-01 grad=-2.7D-03 step= 1.5D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.432 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.752 - alpha= 86.813 beta= 92.246 gamma= 92.909 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193358 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088716493E+03 -0.73142E-03 0.17579E+00 - 20 -0.2088729022E+03 -0.12293E-04 0.36762E-04 - 30 -0.2088729281E+03 -0.23178E-06 0.69276E-06 - 40 -0.2088729285E+03 -0.36458E-08 0.82551E-08 - 50 -0.2088729285E+03 -0.70644E-09 0.75635E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:27:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088729285E+03 ( -0.99463E+01/ion) - total orbital energy: 0.2303676852E+02 ( 0.47993E+00/electron) - hartree energy : 0.4533934439E+02 ( 0.94457E+00/electron) - exc-corr energy : -0.5276367728E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2020326451E+03 ( -0.96206E+01/ion) - - kinetic (planewave) : 0.1491118623E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1443693467E+03 ( -0.30077E+01/electron) - V_nl (planewave) : -0.4158466129E+01 ( -0.86635E-01/electron) - V_Coul (planewave) : 0.9067868879E+02 ( 0.18891E+01/electron) - V_xc. (planewave) : -0.6822596975E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8455068016E+00 - - orbital energies: - 0.6117953E+00 ( 16.648eV) - 0.5994012E+00 ( 16.311eV) - 0.5955679E+00 ( 16.206eV) - 0.5627754E+00 ( 15.314eV) - 0.5601694E+00 ( 15.243eV) - 0.5473663E+00 ( 14.895eV) - 0.5287044E+00 ( 14.387eV) - 0.5095192E+00 ( 13.865eV) - 0.4935418E+00 ( 13.430eV) - 0.4851139E+00 ( 13.201eV) - 0.4795800E+00 ( 13.050eV) - 0.4599818E+00 ( 12.517eV) - 0.4588712E+00 ( 12.487eV) - 0.4547353E+00 ( 12.374eV) - 0.4506422E+00 ( 12.263eV) - 0.4335407E+00 ( 11.797eV) - 0.4161859E+00 ( 11.325eV) - 0.4118215E+00 ( 11.206eV) - 0.3853564E+00 ( 10.486eV) - 0.3633328E+00 ( 9.887eV) - 0.3541676E+00 ( 9.637eV) - 0.3431578E+00 ( 9.338eV) - 0.3345406E+00 ( 9.103eV) - 0.3186842E+00 ( 8.672eV) - 0.3051769E+00 ( 8.304eV) - 0.3006341E+00 ( 8.181eV) - 0.2871382E+00 ( 7.813eV) - 0.2794139E+00 ( 7.603eV) - 0.2569315E+00 ( 6.992eV) - 0.2365795E+00 ( 6.438eV) - 0.2153313E+00 ( 5.860eV) - 0.2056613E+00 ( 5.596eV) - 0.1742057E+00 ( 4.740eV) - 0.1740747E+00 ( 4.737eV) - 0.1645572E+00 ( 4.478eV) - 0.1327577E+00 ( 3.613eV) - -0.6351775E-01 ( -1.728eV) - -0.7537693E-01 ( -2.051eV) - -0.1210672E+00 ( -3.294eV) - -0.1412026E+00 ( -3.842eV) - -0.1518752E+00 ( -4.133eV) - -0.1767693E+00 ( -4.810eV) - -0.1852493E+00 ( -5.041eV) - -0.2276746E+00 ( -6.195eV) - -0.2484636E+00 ( -6.761eV) - -0.2777124E+00 ( -7.557eV) - -0.2987174E+00 ( -8.129eV) - -0.4050043E+00 ( -11.021eV) - - Total PSPW energy : -0.2088729285E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315950E+01 - main loop : 0.156777E+02 - epilogue : 0.406220E-01 - total : 0.188779E+02 - cputime/step: 0.156777E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.122368E+00 0.122368E-02 - dot products : 0.304488E+01 0.304488E-01 - geodesic : 0.311982E+01 0.311982E-01 - ffm_dgemm : 0.548044E+00 0.548044E-02 - fmf_dgemm : 0.224033E+01 0.224033E-01 - m_diagonalize : 0.521986E-01 0.521986E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.356981E+00 0.356981E-02 - local pseudopotentials : 0.776052E-03 0.776052E-05 - non-local pseudopotentials : 0.380454E+01 0.380454E-01 - hartree potentials : 0.142670E-01 0.142670E-03 - ion-ion interaction : 0.149521E+01 0.149521E-01 - structure factors : 0.119645E+00 0.119645E-02 - phase factors : 0.562668E-04 0.562668E-06 - masking and packing : 0.488407E+00 0.488407E-02 - queue fft : 0.468524E+01 0.468524E-01 - queue fft (serial) : 0.255833E+01 0.255833E-01 - queue fft (message passing): 0.176383E+01 0.176383E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:27:50 2011 <<< - Line search: - step= 0.50 grad=-1.8D-02 hess= 8.4D-02 energy= -208.872929 mode=bracket - new step= 0.11 predicted energy= -208.885784 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:27:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.133 11.078 0.108 > - a3=< -1.277 0.430 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.079 c= 9.754 - alpha= 86.826 beta= 92.241 gamma= 92.874 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63194653 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:27:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088850603E+03 -0.44616E-03 0.10774E+00 - 20 -0.2088858241E+03 -0.75271E-05 0.21341E-04 - 30 -0.2088858399E+03 -0.13767E-06 0.41017E-06 - 40 -0.2088858402E+03 -0.20677E-08 0.49379E-08 - 50 -0.2088858402E+03 -0.82179E-09 0.17118E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088858402E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304405420E+02 ( 0.48008E+00/electron) - hartree energy : 0.4545609862E+02 ( 0.94700E+00/electron) - exc-corr energy : -0.5276628805E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019379581E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1491084664E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1445555595E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4190599493E+01 ( -0.87304E-01/electron) - V_Coul (planewave) : 0.9091219724E+02 ( 0.18940E+01/electron) - V_xc. (planewave) : -0.6823045039E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454544214E+00 - - orbital energies: - 0.6077765E+00 ( 16.539eV) - 0.6014951E+00 ( 16.368eV) - 0.5983957E+00 ( 16.283eV) - 0.5672806E+00 ( 15.437eV) - 0.5614544E+00 ( 15.278eV) - 0.5513870E+00 ( 15.004eV) - 0.5252091E+00 ( 14.292eV) - 0.5115131E+00 ( 13.919eV) - 0.4933034E+00 ( 13.424eV) - 0.4887284E+00 ( 13.299eV) - 0.4747513E+00 ( 12.919eV) - 0.4648379E+00 ( 12.649eV) - 0.4565158E+00 ( 12.423eV) - 0.4517410E+00 ( 12.293eV) - 0.4463277E+00 ( 12.145eV) - 0.4339804E+00 ( 11.809eV) - 0.4159105E+00 ( 11.318eV) - 0.4136809E+00 ( 11.257eV) - 0.3874015E+00 ( 10.542eV) - 0.3610453E+00 ( 9.825eV) - 0.3502395E+00 ( 9.531eV) - 0.3391584E+00 ( 9.229eV) - 0.3316043E+00 ( 9.023eV) - 0.3195660E+00 ( 8.696eV) - 0.3043830E+00 ( 8.283eV) - 0.3012668E+00 ( 8.198eV) - 0.2881497E+00 ( 7.841eV) - 0.2809457E+00 ( 7.645eV) - 0.2591890E+00 ( 7.053eV) - 0.2362000E+00 ( 6.427eV) - 0.2141858E+00 ( 5.828eV) - 0.2063494E+00 ( 5.615eV) - 0.1761714E+00 ( 4.794eV) - 0.1758485E+00 ( 4.785eV) - 0.1683955E+00 ( 4.582eV) - 0.1292625E+00 ( 3.517eV) - -0.6428763E-01 ( -1.749eV) - -0.7632873E-01 ( -2.077eV) - -0.1241626E+00 ( -3.379eV) - -0.1412110E+00 ( -3.843eV) - -0.1522721E+00 ( -4.144eV) - -0.1778721E+00 ( -4.840eV) - -0.1800775E+00 ( -4.900eV) - -0.2267848E+00 ( -6.171eV) - -0.2465754E+00 ( -6.710eV) - -0.2777097E+00 ( -7.557eV) - -0.3003244E+00 ( -8.172eV) - -0.4040181E+00 ( -10.994eV) - - Total PSPW energy : -0.2088858402E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315278E+01 - main loop : 0.151795E+02 - epilogue : 0.406098E-01 - total : 0.183729E+02 - cputime/step: 0.156489E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119549E+00 0.123246E-02 - dot products : 0.292250E+01 0.301288E-01 - geodesic : 0.295136E+01 0.304264E-01 - ffm_dgemm : 0.524525E+00 0.540748E-02 - fmf_dgemm : 0.214090E+01 0.220712E-01 - m_diagonalize : 0.498765E-01 0.514190E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.346948E+00 0.357679E-02 - local pseudopotentials : 0.710011E-03 0.731970E-05 - non-local pseudopotentials : 0.371273E+01 0.382756E-01 - hartree potentials : 0.136182E-01 0.140394E-03 - ion-ion interaction : 0.149645E+01 0.154273E-01 - structure factors : 0.119162E+00 0.122847E-02 - phase factors : 0.619888E-04 0.639060E-06 - masking and packing : 0.473794E+00 0.488448E-02 - queue fft : 0.453583E+01 0.467611E-01 - queue fft (serial) : 0.248088E+01 0.255760E-01 - queue fft (message passing): 0.170331E+01 0.175599E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:08 2011 <<< - - -------- - Step 128 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18383802 5.14849590 3.34775235 - 2 Si 14.0000 4.04947449 6.09817670 7.04682087 - 3 Si 14.0000 1.11997854 9.96432277 4.31903120 - 4 Si 14.0000 4.11333397 1.28234983 6.07554203 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75644577 8.10732510 8.86960860 - 7 Mg 12.0000 4.47686673 3.13934751 1.52496463 - 8 O 8.0000 0.57997116 8.39529820 1.83924455 - 9 O 8.0000 4.65334135 2.85137440 8.55532868 - 10 O 8.0000 3.49728811 6.96654329 4.08960689 - 11 O 8.0000 1.73602439 4.28012931 6.30496634 - 12 O 8.0000 1.58186153 4.52265373 0.51347909 - 13 O 8.0000 3.65145097 6.72401888 9.88109414 - 14 O 8.0000 1.83914456 1.46139430 2.56791584 - 15 O 8.0000 3.39416794 9.78527830 7.82665739 - 16 O 8.0000 4.74085304 10.59769866 3.77349424 - 17 O 8.0000 0.49245947 0.64897394 6.62107898 - 18 O 8.0000 -0.00633998 7.59331849 5.80717862 - 19 O 8.0000 5.23965249 3.65335411 4.58739460 - 20 H 1.0000 4.87280299 7.42245781 2.64345087 - 21 H 1.0000 0.36050951 3.82421480 7.75112235 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.261 0.626 > - a2=< -0.133 11.078 0.108 > - a3=< -1.277 0.430 9.660 > - a= 6.678 b= 11.079 c= 9.754 - alpha= 86.826 beta= 92.241 gamma= 92.874 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:08 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.133 11.078 0.108 > - a3=< -1.277 0.430 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.079 c= 9.754 - alpha= 86.826 beta= 92.241 gamma= 92.874 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63194653 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088858402E+03 -0.36120E-09 0.36071E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088858402E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304405366E+02 ( 0.48008E+00/electron) - hartree energy : 0.4545609803E+02 ( 0.94700E+00/electron) - exc-corr energy : -0.5276628793E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019379581E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1491084657E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1445555585E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4190599340E+01 ( -0.87304E-01/electron) - V_Coul (planewave) : 0.9091219607E+02 ( 0.18940E+01/electron) - V_xc. (planewave) : -0.6823045022E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454544244E+00 - - orbital energies: - 0.6077765E+00 ( 16.539eV) - 0.6014950E+00 ( 16.368eV) - 0.5983957E+00 ( 16.283eV) - 0.5672806E+00 ( 15.437eV) - 0.5614544E+00 ( 15.278eV) - 0.5513870E+00 ( 15.004eV) - 0.5252091E+00 ( 14.292eV) - 0.5115131E+00 ( 13.919eV) - 0.4933034E+00 ( 13.424eV) - 0.4887284E+00 ( 13.299eV) - 0.4747513E+00 ( 12.919eV) - 0.4648378E+00 ( 12.649eV) - 0.4565158E+00 ( 12.423eV) - 0.4517410E+00 ( 12.293eV) - 0.4463277E+00 ( 12.145eV) - 0.4339804E+00 ( 11.809eV) - 0.4159105E+00 ( 11.318eV) - 0.4136809E+00 ( 11.257eV) - 0.3874015E+00 ( 10.542eV) - 0.3610453E+00 ( 9.825eV) - 0.3502395E+00 ( 9.531eV) - 0.3391584E+00 ( 9.229eV) - 0.3316043E+00 ( 9.023eV) - 0.3195660E+00 ( 8.696eV) - 0.3043830E+00 ( 8.283eV) - 0.3012668E+00 ( 8.198eV) - 0.2881497E+00 ( 7.841eV) - 0.2809457E+00 ( 7.645eV) - 0.2591890E+00 ( 7.053eV) - 0.2362000E+00 ( 6.427eV) - 0.2141858E+00 ( 5.828eV) - 0.2063494E+00 ( 5.615eV) - 0.1761714E+00 ( 4.794eV) - 0.1758485E+00 ( 4.785eV) - 0.1683954E+00 ( 4.582eV) - 0.1292625E+00 ( 3.517eV) - -0.6428765E-01 ( -1.749eV) - -0.7632872E-01 ( -2.077eV) - -0.1241626E+00 ( -3.379eV) - -0.1412110E+00 ( -3.843eV) - -0.1522721E+00 ( -4.144eV) - -0.1778721E+00 ( -4.840eV) - -0.1800775E+00 ( -4.900eV) - -0.2267849E+00 ( -6.171eV) - -0.2465754E+00 ( -6.710eV) - -0.2777096E+00 ( -7.557eV) - -0.3003244E+00 ( -8.172eV) - -0.4040181E+00 ( -10.994eV) - - Total PSPW energy : -0.2088858402E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00234 0.00321 -0.00479 ) - 2 Si ( -0.00234 -0.00321 0.00479 ) - 3 Si ( 0.00259 -0.00202 -0.00283 ) - 4 Si ( -0.00259 0.00202 0.00283 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00100 0.00418 -0.00035 ) - 7 Mg ( -0.00100 -0.00418 0.00035 ) - 8 O ( 0.00197 -0.01639 -0.00975 ) - 9 O ( -0.00197 0.01639 0.00975 ) - 10 O ( -0.00510 0.00570 0.01586 ) - 11 O ( 0.00510 -0.00570 -0.01586 ) - 12 O ( -0.01058 0.00096 0.02538 ) - 13 O ( 0.01058 -0.00096 -0.02538 ) - 14 O ( -0.01640 -0.00553 0.00329 ) - 15 O ( 0.01640 0.00553 -0.00329 ) - 16 O ( -0.01314 0.00483 0.01615 ) - 17 O ( 0.01314 -0.00483 -0.01615 ) - 18 O ( 0.00233 -0.00258 0.00793 ) - 19 O ( -0.00233 0.00258 -0.00793 ) - 20 H ( -0.00320 -0.00231 -0.00062 ) - 21 H ( 0.00320 0.00231 0.00062 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.688258E-01 - |F|/nion = 0.327742E-02 - max|Fatom|= 0.275147E-01 ( 1.415eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00872 0.01996 -0.00238 ) - ( 0.03230 -0.00729 -0.00177 ) - ( 0.00168 -0.00056 0.02078 ) - =================================================== - |S| = 0.44882E-01 - pressure = 0.740E-02 au - = 0.218E+01 Mbar - = 0.218E+03 GPa - = 0.215E+07 atm - - - dE/da = 0.00757 - dE/db = -0.00754 - dE/dc = 0.02082 - dE/dalpha = 0.02614 - dE/dbeta = -0.00331 - dE/dgamma = -0.21767 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229834E+00 - main loop : 0.561867E+01 - epilogue : 0.371311E-01 - total : 0.588564E+01 - cputime/step: 0.140467E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.366819E-01 0.917047E-02 - dot products : 0.320784E+00 0.801960E-01 - geodesic : 0.464199E-01 0.116050E-01 - ffm_dgemm : 0.150447E-01 0.376117E-02 - fmf_dgemm : 0.437303E-01 0.109326E-01 - m_diagonalize : 0.249195E-02 0.622988E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144100E-01 0.360250E-02 - local pseudopotentials : 0.490260E-02 0.122565E-02 - non-local pseudopotentials : 0.520689E+00 0.130172E+00 - hartree potentials : 0.585079E-03 0.146270E-03 - ion-ion interaction : 0.126384E+01 0.315961E+00 - structure factors : 0.332146E-01 0.830364E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.513098E-01 0.128275E-01 - queue fft : 0.196139E+00 0.490348E-01 - queue fft (serial) : 0.104449E+00 0.261122E-01 - queue fft (message passing): 0.774715E-01 0.193679E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:14 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 128 -208.88584015 -1.1D-03 0.25912 0.07802 0.00109 0.00369 9453.9 - ok - - Forcing step in negative mode 1 eval=-9.8D+00 grad= 2.1D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-9.4D+00 grad= 3.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-3.4D+00 grad= 1.7D-03 step=-9.0D-03 - Taking step in negative mode 4 eval=-1.8D-01 grad=-1.8D-03 step= 9.6D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994614433501 48.00000000000001 5.3855664994273411E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.267 0.620 > - a2=< -0.152 11.086 0.109 > - a3=< -1.276 0.436 9.655 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.025 0.567 -0.022 > - b3=< -0.060 -0.007 0.643 > - lattice: a= 6.677 b= 11.087 c= 9.749 - alpha= 86.778 beta= 92.291 gamma= 93.017 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63172100 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088762092E+03 -0.26194E-05 0.20936E-03 - 20 -0.2088762143E+03 -0.50448E-07 0.21831E-06 - 30 -0.2088762144E+03 -0.93857E-09 0.19025E-08 - 40 -0.2088762144E+03 -0.73051E-09 0.32884E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088762144E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2303626126E+02 ( 0.47992E+00/electron) - hartree energy : 0.4542895477E+02 ( 0.94644E+00/electron) - exc-corr energy : -0.5276715300E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019478512E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1490977266E+03 ( 0.31062E+01/electron) - V_local (planewave) : -0.1445087850E+03 ( -0.30106E+01/electron) - V_nl (planewave) : -0.4179106530E+01 ( -0.87065E-01/electron) - V_Coul (planewave) : 0.9085790953E+02 ( 0.18929E+01/electron) - V_xc. (planewave) : -0.6823148331E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454955566E+00 - - orbital energies: - 0.6084065E+00 ( 16.556eV) - 0.6011661E+00 ( 16.359eV) - 0.5980501E+00 ( 16.274eV) - 0.5669400E+00 ( 15.427eV) - 0.5615671E+00 ( 15.281eV) - 0.5512065E+00 ( 14.999eV) - 0.5257884E+00 ( 14.308eV) - 0.5112909E+00 ( 13.913eV) - 0.4931921E+00 ( 13.421eV) - 0.4883319E+00 ( 13.288eV) - 0.4744881E+00 ( 12.912eV) - 0.4650499E+00 ( 12.655eV) - 0.4563227E+00 ( 12.417eV) - 0.4517518E+00 ( 12.293eV) - 0.4457478E+00 ( 12.130eV) - 0.4340883E+00 ( 11.812eV) - 0.4156945E+00 ( 11.312eV) - 0.4139550E+00 ( 11.264eV) - 0.3873943E+00 ( 10.542eV) - 0.3610436E+00 ( 9.825eV) - 0.3500772E+00 ( 9.526eV) - 0.3392092E+00 ( 9.230eV) - 0.3316115E+00 ( 9.024eV) - 0.3196564E+00 ( 8.698eV) - 0.3046729E+00 ( 8.291eV) - 0.3013733E+00 ( 8.201eV) - 0.2875973E+00 ( 7.826eV) - 0.2807442E+00 ( 7.639eV) - 0.2589443E+00 ( 7.046eV) - 0.2362124E+00 ( 6.428eV) - 0.2141775E+00 ( 5.828eV) - 0.2062608E+00 ( 5.613eV) - 0.1758838E+00 ( 4.786eV) - 0.1758377E+00 ( 4.785eV) - 0.1684378E+00 ( 4.583eV) - 0.1296359E+00 ( 3.528eV) - -0.6465562E-01 ( -1.759eV) - -0.7640480E-01 ( -2.079eV) - -0.1242235E+00 ( -3.380eV) - -0.1414002E+00 ( -3.848eV) - -0.1525479E+00 ( -4.151eV) - -0.1779287E+00 ( -4.842eV) - -0.1805515E+00 ( -4.913eV) - -0.2270889E+00 ( -6.179eV) - -0.2466340E+00 ( -6.711eV) - -0.2778031E+00 ( -7.559eV) - -0.3004184E+00 ( -8.175eV) - -0.4040207E+00 ( -10.994eV) - - Total PSPW energy : -0.2088762144E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312061E+01 - main loop : 0.112784E+02 - epilogue : 0.378699E-01 - total : 0.144369E+02 - cputime/step: 0.152411E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.925555E-01 0.125075E-02 - dot products : 0.207808E+01 0.280821E-01 - geodesic : 0.197247E+01 0.266550E-01 - ffm_dgemm : 0.395134E+00 0.533965E-02 - fmf_dgemm : 0.156517E+01 0.211510E-01 - m_diagonalize : 0.378509E-01 0.511498E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264697E+00 0.357698E-02 - local pseudopotentials : 0.583887E-03 0.789037E-05 - non-local pseudopotentials : 0.271509E+01 0.366905E-01 - hartree potentials : 0.105605E-01 0.142710E-03 - ion-ion interaction : 0.120118E+01 0.162322E-01 - structure factors : 0.914240E-01 0.123546E-02 - phase factors : 0.569820E-04 0.770028E-06 - masking and packing : 0.378259E+00 0.511161E-02 - queue fft : 0.351169E+01 0.474552E-01 - queue fft (serial) : 0.190745E+01 0.257764E-01 - queue fft (message passing): 0.133419E+01 0.180296E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:28 2011 <<< - Line search: - step= 0.90 grad=-1.0D-03 hess= 1.3D-02 energy= -208.876214 mode=bracket - new step= 0.04 predicted energy= -208.885860 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.134 11.078 0.108 > - a3=< -1.276 0.430 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.079 c= 9.754 - alpha= 86.824 beta= 92.243 gamma= 92.881 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193661 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088858752E+03 -0.26610E-05 0.19461E-03 - 20 -0.2088858805E+03 -0.51811E-07 0.22808E-06 - 30 -0.2088858806E+03 -0.98369E-09 0.19884E-08 - 40 -0.2088858806E+03 -0.64682E-09 0.33548E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088858806E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304360585E+02 ( 0.48008E+00/electron) - hartree energy : 0.4545528738E+02 ( 0.94699E+00/electron) - exc-corr energy : -0.5276641304E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019383974E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1491090752E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1445547526E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4190680111E+01 ( -0.87306E-01/electron) - V_Coul (planewave) : 0.9091057476E+02 ( 0.18940E+01/electron) - V_xc. (planewave) : -0.6823061141E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454580594E+00 - - orbital energies: - 0.6077720E+00 ( 16.538eV) - 0.6014817E+00 ( 16.367eV) - 0.5983825E+00 ( 16.283eV) - 0.5672631E+00 ( 15.436eV) - 0.5614561E+00 ( 15.278eV) - 0.5513717E+00 ( 15.004eV) - 0.5252238E+00 ( 14.292eV) - 0.5115051E+00 ( 13.919eV) - 0.4933070E+00 ( 13.424eV) - 0.4887187E+00 ( 13.299eV) - 0.4747368E+00 ( 12.918eV) - 0.4648311E+00 ( 12.649eV) - 0.4565077E+00 ( 12.422eV) - 0.4517382E+00 ( 12.293eV) - 0.4463042E+00 ( 12.145eV) - 0.4339822E+00 ( 11.809eV) - 0.4159011E+00 ( 11.317eV) - 0.4136902E+00 ( 11.257eV) - 0.3874053E+00 ( 10.542eV) - 0.3610463E+00 ( 9.825eV) - 0.3502302E+00 ( 9.530eV) - 0.3391620E+00 ( 9.229eV) - 0.3316063E+00 ( 9.024eV) - 0.3195686E+00 ( 8.696eV) - 0.3043910E+00 ( 8.283eV) - 0.3012657E+00 ( 8.198eV) - 0.2881263E+00 ( 7.840eV) - 0.2809373E+00 ( 7.645eV) - 0.2591787E+00 ( 7.053eV) - 0.2362011E+00 ( 6.427eV) - 0.2141839E+00 ( 5.828eV) - 0.2063431E+00 ( 5.615eV) - 0.1761571E+00 ( 4.794eV) - 0.1758492E+00 ( 4.785eV) - 0.1683884E+00 ( 4.582eV) - 0.1292686E+00 ( 3.518eV) - -0.6429967E-01 ( -1.750eV) - -0.7632940E-01 ( -2.077eV) - -0.1241621E+00 ( -3.379eV) - -0.1412154E+00 ( -3.843eV) - -0.1522807E+00 ( -4.144eV) - -0.1778724E+00 ( -4.840eV) - -0.1800954E+00 ( -4.901eV) - -0.2267936E+00 ( -6.171eV) - -0.2465756E+00 ( -6.710eV) - -0.2777125E+00 ( -7.557eV) - -0.3003259E+00 ( -8.172eV) - -0.4040168E+00 ( -10.994eV) - - Total PSPW energy : -0.2088858806E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311374E+01 - main loop : 0.113574E+02 - epilogue : 0.363860E-01 - total : 0.145076E+02 - cputime/step: 0.153479E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.922527E-01 0.124666E-02 - dot products : 0.207258E+01 0.280078E-01 - geodesic : 0.198951E+01 0.268853E-01 - ffm_dgemm : 0.395043E+00 0.533842E-02 - fmf_dgemm : 0.159668E+01 0.215768E-01 - m_diagonalize : 0.378702E-01 0.511759E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264734E+00 0.357748E-02 - local pseudopotentials : 0.584126E-03 0.789359E-05 - non-local pseudopotentials : 0.278439E+01 0.376268E-01 - hartree potentials : 0.100875E-01 0.136317E-03 - ion-ion interaction : 0.119888E+01 0.162011E-01 - structure factors : 0.919640E-01 0.124276E-02 - phase factors : 0.689030E-04 0.931121E-06 - masking and packing : 0.373995E+00 0.505399E-02 - queue fft : 0.349597E+01 0.472428E-01 - queue fft (serial) : 0.190325E+01 0.257197E-01 - queue fft (message passing): 0.132634E+01 0.179236E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:43 2011 <<< - - -------- - Step 129 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18348731 5.14866369 3.34754968 - 2 Si 14.0000 4.04902048 6.09838129 7.04656009 - 3 Si 14.0000 1.11919585 9.96464477 4.31890154 - 4 Si 14.0000 4.11331194 1.28240022 6.07520822 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75583122 8.10785098 8.86932960 - 7 Mg 12.0000 4.47667657 3.13919401 1.52478017 - 8 O 8.0000 0.57930299 8.39554226 1.83917977 - 9 O 8.0000 4.65320480 2.85150272 8.55493000 - 10 O 8.0000 3.49672427 6.96670965 4.08938058 - 11 O 8.0000 1.73578352 4.28033533 6.30472918 - 12 O 8.0000 1.58157938 4.52275507 0.51342650 - 13 O 8.0000 3.65092841 6.72428992 9.88068326 - 14 O 8.0000 1.83899124 1.46135865 2.56772535 - 15 O 8.0000 3.39351655 9.78568634 7.82638442 - 16 O 8.0000 4.74002230 10.59801120 3.77322421 - 17 O 8.0000 0.49248549 0.64903379 6.62088556 - 18 O 8.0000 -0.00689035 7.59370833 5.80705843 - 19 O 8.0000 5.23939814 3.65333665 4.58705133 - 20 H 1.0000 4.87200945 7.42243826 2.64313571 - 21 H 1.0000 0.36049833 3.82460672 7.75097405 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.261 0.626 > - a2=< -0.134 11.078 0.108 > - a3=< -1.276 0.430 9.660 > - a= 6.677 b= 11.079 c= 9.754 - alpha= 86.824 beta= 92.243 gamma= 92.881 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.261 0.626 > - a2=< -0.134 11.078 0.108 > - a3=< -1.276 0.430 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.079 c= 9.754 - alpha= 86.824 beta= 92.243 gamma= 92.881 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193661 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088858806E+03 -0.24961E-09 0.26562E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:28:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088858806E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304360562E+02 ( 0.48008E+00/electron) - hartree energy : 0.4545528714E+02 ( 0.94699E+00/electron) - exc-corr energy : -0.5276641297E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019383974E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1491090749E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1445547522E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4190680035E+01 ( -0.87306E-01/electron) - V_Coul (planewave) : 0.9091057427E+02 ( 0.18940E+01/electron) - V_xc. (planewave) : -0.6823061132E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454580605E+00 - - orbital energies: - 0.6077720E+00 ( 16.538eV) - 0.6014817E+00 ( 16.367eV) - 0.5983825E+00 ( 16.283eV) - 0.5672631E+00 ( 15.436eV) - 0.5614561E+00 ( 15.278eV) - 0.5513717E+00 ( 15.004eV) - 0.5252238E+00 ( 14.292eV) - 0.5115051E+00 ( 13.919eV) - 0.4933070E+00 ( 13.424eV) - 0.4887187E+00 ( 13.299eV) - 0.4747368E+00 ( 12.918eV) - 0.4648311E+00 ( 12.649eV) - 0.4565077E+00 ( 12.422eV) - 0.4517382E+00 ( 12.293eV) - 0.4463042E+00 ( 12.145eV) - 0.4339822E+00 ( 11.809eV) - 0.4159011E+00 ( 11.317eV) - 0.4136902E+00 ( 11.257eV) - 0.3874053E+00 ( 10.542eV) - 0.3610463E+00 ( 9.825eV) - 0.3502302E+00 ( 9.530eV) - 0.3391620E+00 ( 9.229eV) - 0.3316063E+00 ( 9.024eV) - 0.3195686E+00 ( 8.696eV) - 0.3043910E+00 ( 8.283eV) - 0.3012657E+00 ( 8.198eV) - 0.2881263E+00 ( 7.840eV) - 0.2809373E+00 ( 7.645eV) - 0.2591787E+00 ( 7.053eV) - 0.2362011E+00 ( 6.427eV) - 0.2141839E+00 ( 5.828eV) - 0.2063431E+00 ( 5.615eV) - 0.1761571E+00 ( 4.794eV) - 0.1758492E+00 ( 4.785eV) - 0.1683884E+00 ( 4.582eV) - 0.1292686E+00 ( 3.518eV) - -0.6429969E-01 ( -1.750eV) - -0.7632942E-01 ( -2.077eV) - -0.1241621E+00 ( -3.379eV) - -0.1412154E+00 ( -3.843eV) - -0.1522807E+00 ( -4.144eV) - -0.1778724E+00 ( -4.840eV) - -0.1800954E+00 ( -4.901eV) - -0.2267936E+00 ( -6.171eV) - -0.2465756E+00 ( -6.710eV) - -0.2777125E+00 ( -7.557eV) - -0.3003259E+00 ( -8.172eV) - -0.4040168E+00 ( -10.994eV) - - Total PSPW energy : -0.2088858806E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00235 0.00321 -0.00477 ) - 2 Si ( -0.00235 -0.00321 0.00477 ) - 3 Si ( 0.00259 -0.00198 -0.00284 ) - 4 Si ( -0.00259 0.00198 0.00284 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00103 0.00417 -0.00030 ) - 7 Mg ( -0.00103 -0.00417 0.00030 ) - 8 O ( 0.00197 -0.01633 -0.00974 ) - 9 O ( -0.00197 0.01633 0.00974 ) - 10 O ( -0.00506 0.00568 0.01588 ) - 11 O ( 0.00506 -0.00568 -0.01588 ) - 12 O ( -0.01060 0.00098 0.02538 ) - 13 O ( 0.01060 -0.00098 -0.02538 ) - 14 O ( -0.01638 -0.00547 0.00333 ) - 15 O ( 0.01638 0.00547 -0.00333 ) - 16 O ( -0.01315 0.00475 0.01613 ) - 17 O ( 0.01315 -0.00475 -0.01613 ) - 18 O ( 0.00236 -0.00266 0.00792 ) - 19 O ( -0.00236 0.00266 -0.00792 ) - 20 H ( -0.00319 -0.00229 -0.00062 ) - 21 H ( 0.00319 0.00229 0.00062 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.687670E-01 - |F|/nion = 0.327462E-02 - max|Fatom|= 0.275210E-01 ( 1.415eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00866 0.01978 -0.00240 ) - ( 0.03200 -0.00721 -0.00176 ) - ( 0.00160 -0.00056 0.02067 ) - =================================================== - |S| = 0.44513E-01 - pressure = 0.737E-02 au - = 0.217E+01 Mbar - = 0.217E+03 GPa - = 0.214E+07 atm - - - dE/da = 0.00752 - dE/db = -0.00746 - dE/dc = 0.02071 - dE/dalpha = 0.02601 - dE/dbeta = -0.00289 - dE/dgamma = -0.21571 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225468E+00 - main loop : 0.562459E+01 - epilogue : 0.369701E-01 - total : 0.588703E+01 - cputime/step: 0.140615E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.337975E-01 0.844938E-02 - dot products : 0.337101E+00 0.842753E-01 - geodesic : 0.459530E-01 0.114883E-01 - ffm_dgemm : 0.140941E-01 0.352353E-02 - fmf_dgemm : 0.428133E-01 0.107033E-01 - m_diagonalize : 0.239420E-02 0.598550E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142930E-01 0.357324E-02 - local pseudopotentials : 0.472260E-02 0.118065E-02 - non-local pseudopotentials : 0.557585E+00 0.139396E+00 - hartree potentials : 0.601053E-03 0.150263E-03 - ion-ion interaction : 0.125087E+01 0.312718E+00 - structure factors : 0.323498E-01 0.808746E-02 - phase factors : 0.679493E-04 0.169873E-04 - masking and packing : 0.470648E-01 0.117662E-01 - queue fft : 0.188558E+00 0.471395E-01 - queue fft (serial) : 0.101959E+00 0.254897E-01 - queue fft (message passing): 0.721133E-01 0.180283E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:28:49 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 129 -208.88588059 -4.0D-05 0.25911 0.07793 0.00012 0.00081 9488.7 - ok ok - - Forcing step in negative mode 1 eval=-2.0D+00 grad=-4.2D-04 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.5D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:28:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99978093412271 47.99999999999999 2.1906587728892646E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.276 0.633 > - a2=< -0.149 11.090 0.109 > - a3=< -1.275 0.439 9.650 > - reciprocal: b1=< 0.935 0.011 0.123 > - b2=< 0.026 0.567 -0.022 > - b3=< -0.062 -0.007 0.643 > - lattice: a= 6.678 b= 11.091 c= 9.744 - alpha= 86.762 beta= 92.192 gamma= 93.085 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63178071 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:28:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088669382E+03 -0.47985E-05 0.26671E-03 - 20 -0.2088669471E+03 -0.74015E-07 0.37843E-06 - 30 -0.2088669473E+03 -0.14069E-08 0.30688E-08 - 40 -0.2088669473E+03 -0.93736E-09 0.47042E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088669473E+03 ( -0.99460E+01/ion) - total orbital energy: 0.2302561033E+02 ( 0.47970E+00/electron) - hartree energy : 0.4541861847E+02 ( 0.94622E+00/electron) - exc-corr energy : -0.5276653695E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019379978E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1490754820E+03 ( 0.31057E+01/electron) - V_local (planewave) : -0.1444945729E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.4161940122E+01 ( -0.86707E-01/electron) - V_Coul (planewave) : 0.9083723694E+02 ( 0.18924E+01/electron) - V_xc. (planewave) : -0.6823059557E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8455439485E+00 - - orbital energies: - 0.6085009E+00 ( 16.558eV) - 0.6009304E+00 ( 16.352eV) - 0.5979309E+00 ( 16.271eV) - 0.5670370E+00 ( 15.430eV) - 0.5614590E+00 ( 15.278eV) - 0.5513373E+00 ( 15.003eV) - 0.5256547E+00 ( 14.304eV) - 0.5112880E+00 ( 13.913eV) - 0.4931658E+00 ( 13.420eV) - 0.4884843E+00 ( 13.292eV) - 0.4740874E+00 ( 12.901eV) - 0.4653247E+00 ( 12.662eV) - 0.4562645E+00 ( 12.416eV) - 0.4519537E+00 ( 12.298eV) - 0.4453334E+00 ( 12.118eV) - 0.4341993E+00 ( 11.815eV) - 0.4152941E+00 ( 11.301eV) - 0.4140169E+00 ( 11.266eV) - 0.3873579E+00 ( 10.541eV) - 0.3607853E+00 ( 9.818eV) - 0.3501418E+00 ( 9.528eV) - 0.3389576E+00 ( 9.224eV) - 0.3317253E+00 ( 9.027eV) - 0.3193098E+00 ( 8.689eV) - 0.3045261E+00 ( 8.287eV) - 0.3016390E+00 ( 8.208eV) - 0.2874317E+00 ( 7.821eV) - 0.2806034E+00 ( 7.636eV) - 0.2586206E+00 ( 7.037eV) - 0.2360427E+00 ( 6.423eV) - 0.2138737E+00 ( 5.820eV) - 0.2062896E+00 ( 5.613eV) - 0.1759653E+00 ( 4.788eV) - 0.1756494E+00 ( 4.780eV) - 0.1683391E+00 ( 4.581eV) - 0.1295281E+00 ( 3.525eV) - -0.6501948E-01 ( -1.769eV) - -0.7647485E-01 ( -2.081eV) - -0.1244842E+00 ( -3.387eV) - -0.1414256E+00 ( -3.848eV) - -0.1528871E+00 ( -4.160eV) - -0.1780774E+00 ( -4.846eV) - -0.1809642E+00 ( -4.924eV) - -0.2271649E+00 ( -6.182eV) - -0.2468885E+00 ( -6.718eV) - -0.2779700E+00 ( -7.564eV) - -0.3006585E+00 ( -8.181eV) - -0.4042287E+00 ( -11.000eV) - - Total PSPW energy : -0.2088669473E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312845E+01 - main loop : 0.111188E+02 - epilogue : 0.382650E-01 - total : 0.142855E+02 - cputime/step: 0.154428E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.901108E-01 0.125154E-02 - dot products : 0.201121E+01 0.279335E-01 - geodesic : 0.193869E+01 0.269263E-01 - ffm_dgemm : 0.393487E+00 0.546509E-02 - fmf_dgemm : 0.158629E+01 0.220317E-01 - m_diagonalize : 0.370412E-01 0.514461E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258012E+00 0.358350E-02 - local pseudopotentials : 0.627041E-03 0.870890E-05 - non-local pseudopotentials : 0.268747E+01 0.373260E-01 - hartree potentials : 0.100679E-01 0.139832E-03 - ion-ion interaction : 0.120810E+01 0.167791E-01 - structure factors : 0.893531E-01 0.124102E-02 - phase factors : 0.538826E-04 0.748369E-06 - masking and packing : 0.365859E+00 0.508137E-02 - queue fft : 0.340369E+01 0.472734E-01 - queue fft (serial) : 0.185200E+01 0.257222E-01 - queue fft (message passing): 0.129266E+01 0.179536E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:03 2011 <<< - Line search: - step= 0.90 grad=-1.4D-03 hess= 2.5D-02 energy= -208.866947 mode=bracket - new step= 0.03 predicted energy= -208.885899 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996385014427 48.00000000000001 3.6149855731082425E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.262 0.626 > - a2=< -0.134 11.078 0.108 > - a3=< -1.276 0.431 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.080 c= 9.753 - alpha= 86.822 beta= 92.242 gamma= 92.887 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193181 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088859081E+03 -0.47676E-05 0.26779E-03 - 20 -0.2088859171E+03 -0.74252E-07 0.38214E-06 - 30 -0.2088859173E+03 -0.15193E-08 0.30994E-08 - 40 -0.2088859173E+03 -0.94484E-09 0.44108E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088859173E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304298255E+02 ( 0.48006E+00/electron) - hartree energy : 0.4545474514E+02 ( 0.94697E+00/electron) - exc-corr energy : -0.5276653619E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019383885E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1491096356E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1445546362E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4190737066E+01 ( -0.87307E-01/electron) - V_Coul (planewave) : 0.9090949027E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823076996E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454628203E+00 - - orbital energies: - 0.6077643E+00 ( 16.538eV) - 0.6014677E+00 ( 16.367eV) - 0.5983718E+00 ( 16.283eV) - 0.5672536E+00 ( 15.436eV) - 0.5614498E+00 ( 15.278eV) - 0.5513519E+00 ( 15.003eV) - 0.5252297E+00 ( 14.292eV) - 0.5114972E+00 ( 13.919eV) - 0.4933127E+00 ( 13.424eV) - 0.4887157E+00 ( 13.299eV) - 0.4747177E+00 ( 12.918eV) - 0.4648271E+00 ( 12.649eV) - 0.4565025E+00 ( 12.422eV) - 0.4517370E+00 ( 12.292eV) - 0.4462760E+00 ( 12.144eV) - 0.4339829E+00 ( 11.809eV) - 0.4158867E+00 ( 11.317eV) - 0.4136965E+00 ( 11.257eV) - 0.3874068E+00 ( 10.542eV) - 0.3610396E+00 ( 9.824eV) - 0.3502259E+00 ( 9.530eV) - 0.3391599E+00 ( 9.229eV) - 0.3316122E+00 ( 9.024eV) - 0.3195646E+00 ( 8.696eV) - 0.3043901E+00 ( 8.283eV) - 0.3012675E+00 ( 8.198eV) - 0.2881043E+00 ( 7.840eV) - 0.2809289E+00 ( 7.645eV) - 0.2591634E+00 ( 7.052eV) - 0.2361975E+00 ( 6.427eV) - 0.2141737E+00 ( 5.828eV) - 0.2063392E+00 ( 5.615eV) - 0.1761403E+00 ( 4.793eV) - 0.1758531E+00 ( 4.785eV) - 0.1683748E+00 ( 4.582eV) - 0.1292672E+00 ( 3.518eV) - -0.6431525E-01 ( -1.750eV) - -0.7632821E-01 ( -2.077eV) - -0.1241671E+00 ( -3.379eV) - -0.1412168E+00 ( -3.843eV) - -0.1522938E+00 ( -4.144eV) - -0.1778736E+00 ( -4.840eV) - -0.1801164E+00 ( -4.901eV) - -0.2267993E+00 ( -6.172eV) - -0.2465797E+00 ( -6.710eV) - -0.2777171E+00 ( -7.557eV) - -0.3003318E+00 ( -8.173eV) - -0.4040195E+00 ( -10.994eV) - - Total PSPW energy : -0.2088859173E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318486E+01 - main loop : 0.111677E+02 - epilogue : 0.364752E-01 - total : 0.143890E+02 - cputime/step: 0.155107E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.902889E-01 0.125401E-02 - dot products : 0.202790E+01 0.281652E-01 - geodesic : 0.199132E+01 0.276573E-01 - ffm_dgemm : 0.397479E+00 0.552055E-02 - fmf_dgemm : 0.158891E+01 0.220682E-01 - m_diagonalize : 0.373404E-01 0.518617E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258203E+00 0.358615E-02 - local pseudopotentials : 0.747204E-03 0.103778E-04 - non-local pseudopotentials : 0.268564E+01 0.373006E-01 - hartree potentials : 0.982165E-02 0.136412E-03 - ion-ion interaction : 0.120513E+01 0.167379E-01 - structure factors : 0.907938E-01 0.126103E-02 - phase factors : 0.572205E-04 0.794729E-06 - masking and packing : 0.373249E+00 0.518401E-02 - queue fft : 0.342199E+01 0.475276E-01 - queue fft (serial) : 0.185592E+01 0.257767E-01 - queue fft (message passing): 0.130733E+01 0.181574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:17 2011 <<< - - -------- - Step 130 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18328929 5.14878668 3.34747386 - 2 Si 14.0000 4.04876486 6.09840902 7.04656036 - 3 Si 14.0000 1.11875536 9.96491865 4.31885771 - 4 Si 14.0000 4.11329879 1.28227705 6.07517651 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75549849 8.10824945 8.86914054 - 7 Mg 12.0000 4.47655566 3.13894625 1.52489368 - 8 O 8.0000 0.57892392 8.39576880 1.83916141 - 9 O 8.0000 4.65313023 2.85142690 8.55487281 - 10 O 8.0000 3.49640117 6.96674498 4.08940493 - 11 O 8.0000 1.73565298 4.28045072 6.30462929 - 12 O 8.0000 1.58140662 4.52280476 0.51347936 - 13 O 8.0000 3.65064753 6.72439094 9.88055486 - 14 O 8.0000 1.83890526 1.46128645 2.56769980 - 15 O 8.0000 3.39314889 9.78590924 7.82633442 - 16 O 8.0000 4.73954293 10.59810379 3.77329044 - 17 O 8.0000 0.49251122 0.64909190 6.62074378 - 18 O 8.0000 -0.00719052 7.59403892 5.80694003 - 19 O 8.0000 5.23924466 3.65315678 4.58709419 - 20 H 1.0000 4.87156582 7.42230279 2.64320101 - 21 H 1.0000 0.36048833 3.82489291 7.75083321 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.262 0.626 > - a2=< -0.134 11.078 0.108 > - a3=< -1.276 0.431 9.660 > - a= 6.678 b= 11.080 c= 9.753 - alpha= 86.822 beta= 92.242 gamma= 92.887 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:17 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.262 0.626 > - a2=< -0.134 11.078 0.108 > - a3=< -1.276 0.431 9.660 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.024 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.080 c= 9.753 - alpha= 86.822 beta= 92.242 gamma= 92.887 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193181 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088859173E+03 -0.37413E-09 0.42586E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088859173E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2304298160E+02 ( 0.48006E+00/electron) - hartree energy : 0.4545474412E+02 ( 0.94697E+00/electron) - exc-corr energy : -0.5276653598E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019383885E+03 ( -0.96161E+01/ion) - - kinetic (planewave) : 0.1491096347E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1445546347E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4190736990E+01 ( -0.87307E-01/electron) - V_Coul (planewave) : 0.9090948823E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823076968E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454628258E+00 - - orbital energies: - 0.6077643E+00 ( 16.538eV) - 0.6014677E+00 ( 16.367eV) - 0.5983718E+00 ( 16.283eV) - 0.5672536E+00 ( 15.436eV) - 0.5614498E+00 ( 15.278eV) - 0.5513519E+00 ( 15.003eV) - 0.5252297E+00 ( 14.292eV) - 0.5114971E+00 ( 13.919eV) - 0.4933127E+00 ( 13.424eV) - 0.4887157E+00 ( 13.299eV) - 0.4747177E+00 ( 12.918eV) - 0.4648270E+00 ( 12.649eV) - 0.4565024E+00 ( 12.422eV) - 0.4517370E+00 ( 12.292eV) - 0.4462760E+00 ( 12.144eV) - 0.4339829E+00 ( 11.809eV) - 0.4158867E+00 ( 11.317eV) - 0.4136965E+00 ( 11.257eV) - 0.3874068E+00 ( 10.542eV) - 0.3610396E+00 ( 9.824eV) - 0.3502259E+00 ( 9.530eV) - 0.3391599E+00 ( 9.229eV) - 0.3316122E+00 ( 9.024eV) - 0.3195646E+00 ( 8.696eV) - 0.3043901E+00 ( 8.283eV) - 0.3012675E+00 ( 8.198eV) - 0.2881043E+00 ( 7.840eV) - 0.2809289E+00 ( 7.645eV) - 0.2591634E+00 ( 7.052eV) - 0.2361975E+00 ( 6.427eV) - 0.2141737E+00 ( 5.828eV) - 0.2063392E+00 ( 5.615eV) - 0.1761403E+00 ( 4.793eV) - 0.1758531E+00 ( 4.785eV) - 0.1683748E+00 ( 4.582eV) - 0.1292672E+00 ( 3.518eV) - -0.6431528E-01 ( -1.750eV) - -0.7632824E-01 ( -2.077eV) - -0.1241671E+00 ( -3.379eV) - -0.1412168E+00 ( -3.843eV) - -0.1522938E+00 ( -4.144eV) - -0.1778736E+00 ( -4.840eV) - -0.1801164E+00 ( -4.901eV) - -0.2267993E+00 ( -6.172eV) - -0.2465797E+00 ( -6.710eV) - -0.2777171E+00 ( -7.557eV) - -0.3003318E+00 ( -8.173eV) - -0.4040195E+00 ( -10.994eV) - - Total PSPW energy : -0.2088859173E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00237 0.00323 -0.00475 ) - 2 Si ( -0.00237 -0.00323 0.00475 ) - 3 Si ( 0.00259 -0.00195 -0.00286 ) - 4 Si ( -0.00259 0.00195 0.00286 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00105 0.00414 -0.00028 ) - 7 Mg ( -0.00105 -0.00414 0.00028 ) - 8 O ( 0.00197 -0.01627 -0.00971 ) - 9 O ( -0.00197 0.01627 0.00971 ) - 10 O ( -0.00503 0.00566 0.01589 ) - 11 O ( 0.00503 -0.00566 -0.01589 ) - 12 O ( -0.01062 0.00097 0.02538 ) - 13 O ( 0.01062 -0.00097 -0.02538 ) - 14 O ( -0.01635 -0.00545 0.00334 ) - 15 O ( 0.01635 0.00545 -0.00334 ) - 16 O ( -0.01317 0.00472 0.01613 ) - 17 O ( 0.01317 -0.00472 -0.01613 ) - 18 O ( 0.00238 -0.00270 0.00793 ) - 19 O ( -0.00238 0.00270 -0.00793 ) - 20 H ( -0.00318 -0.00229 -0.00062 ) - 21 H ( 0.00318 0.00229 0.00062 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.687274E-01 - |F|/nion = 0.327273E-02 - max|Fatom|= 0.275259E-01 ( 1.415eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00863 0.01961 -0.00233 ) - ( 0.03173 -0.00714 -0.00174 ) - ( 0.00169 -0.00056 0.02055 ) - =================================================== - |S| = 0.44166E-01 - pressure = 0.735E-02 au - = 0.216E+01 Mbar - = 0.216E+03 GPa - = 0.213E+07 atm - - - dE/da = 0.00750 - dE/db = -0.00739 - dE/dc = 0.02058 - dE/dalpha = 0.02575 - dE/dbeta = -0.00348 - dE/dgamma = -0.21386 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224404E+00 - main loop : 0.563717E+01 - epilogue : 0.367639E-01 - total : 0.589834E+01 - cputime/step: 0.140929E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.336871E-01 0.842178E-02 - dot products : 0.341198E+00 0.852996E-01 - geodesic : 0.449662E-01 0.112416E-01 - ffm_dgemm : 0.137544E-01 0.343859E-02 - fmf_dgemm : 0.416307E-01 0.104077E-01 - m_diagonalize : 0.230289E-02 0.575721E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142190E-01 0.355476E-02 - local pseudopotentials : 0.470376E-02 0.117594E-02 - non-local pseudopotentials : 0.563408E+00 0.140852E+00 - hartree potentials : 0.631809E-03 0.157952E-03 - ion-ion interaction : 0.125425E+01 0.313563E+00 - structure factors : 0.329440E-01 0.823599E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.445368E-01 0.111342E-01 - queue fft : 0.183989E+00 0.459973E-01 - queue fft (serial) : 0.101731E+00 0.254328E-01 - queue fft (message passing): 0.678999E-01 0.169750E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:23 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 130 -208.88591728 -3.7D-05 0.25910 0.07786 0.00010 0.00046 9523.3 - ok ok - - Forcing step in negative mode 1 eval=-2.3D+00 grad= 2.5D-03 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.5D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99969131974208 48.00000000000000 3.0868025792329945E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.287 0.617 > - a2=< -0.154 11.091 0.109 > - a3=< -1.275 0.440 9.643 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.027 0.567 -0.022 > - b3=< -0.060 -0.007 0.644 > - lattice: a= 6.677 b= 11.093 c= 9.737 - alpha= 86.750 beta= 92.333 gamma= 93.199 - omega= 718.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1653 waves 1653 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63179943 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088490045E+03 -0.94962E-05 0.52477E-03 - 20 -0.2088490230E+03 -0.17947E-06 0.78073E-06 - 30 -0.2088490234E+03 -0.33280E-08 0.64286E-08 - 40 -0.2088490234E+03 -0.92354E-09 0.53986E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088490234E+03 ( -0.99452E+01/ion) - total orbital energy: 0.2307473777E+02 ( 0.48072E+00/electron) - hartree energy : 0.4538593401E+02 ( 0.94554E+00/electron) - exc-corr energy : -0.5277424735E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2020040406E+03 ( -0.96192E+01/ion) - - kinetic (planewave) : 0.1490908574E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1443969533E+03 ( -0.30083E+01/electron) - V_nl (planewave) : -0.4150573579E+01 ( -0.86470E-01/electron) - V_Coul (planewave) : 0.9077186802E+02 ( 0.18911E+01/electron) - V_xc. (planewave) : -0.6824046073E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8452303637E+00 - - orbital energies: - 0.6092843E+00 ( 16.580eV) - 0.6012631E+00 ( 16.361eV) - 0.5985616E+00 ( 16.288eV) - 0.5680044E+00 ( 15.456eV) - 0.5621809E+00 ( 15.298eV) - 0.5525192E+00 ( 15.035eV) - 0.5265364E+00 ( 14.328eV) - 0.5123536E+00 ( 13.942eV) - 0.4935940E+00 ( 13.431eV) - 0.4885587E+00 ( 13.294eV) - 0.4743140E+00 ( 12.907eV) - 0.4658119E+00 ( 12.675eV) - 0.4569655E+00 ( 12.435eV) - 0.4524600E+00 ( 12.312eV) - 0.4456864E+00 ( 12.128eV) - 0.4347945E+00 ( 11.831eV) - 0.4160366E+00 ( 11.321eV) - 0.4147363E+00 ( 11.286eV) - 0.3876544E+00 ( 10.549eV) - 0.3615967E+00 ( 9.840eV) - 0.3503002E+00 ( 9.532eV) - 0.3399250E+00 ( 9.250eV) - 0.3322705E+00 ( 9.042eV) - 0.3202269E+00 ( 8.714eV) - 0.3056647E+00 ( 8.318eV) - 0.3018677E+00 ( 8.214eV) - 0.2875170E+00 ( 7.824eV) - 0.2811295E+00 ( 7.650eV) - 0.2590991E+00 ( 7.051eV) - 0.2365889E+00 ( 6.438eV) - 0.2144550E+00 ( 5.836eV) - 0.2066135E+00 ( 5.622eV) - 0.1764263E+00 ( 4.801eV) - 0.1762816E+00 ( 4.797eV) - 0.1685336E+00 ( 4.586eV) - 0.1301302E+00 ( 3.541eV) - -0.6478276E-01 ( -1.763eV) - -0.7618596E-01 ( -2.073eV) - -0.1240028E+00 ( -3.374eV) - -0.1413036E+00 ( -3.845eV) - -0.1527149E+00 ( -4.156eV) - -0.1775282E+00 ( -4.831eV) - -0.1806400E+00 ( -4.916eV) - -0.2270733E+00 ( -6.179eV) - -0.2462884E+00 ( -6.702eV) - -0.2776308E+00 ( -7.555eV) - -0.3004226E+00 ( -8.175eV) - -0.4039998E+00 ( -10.993eV) - - Total PSPW energy : -0.2088490234E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315443E+01 - main loop : 0.117150E+02 - epilogue : 0.372941E-01 - total : 0.149067E+02 - cputime/step: 0.152143E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.963264E-01 0.125099E-02 - dot products : 0.217086E+01 0.281930E-01 - geodesic : 0.209591E+01 0.272196E-01 - ffm_dgemm : 0.418799E+00 0.543894E-02 - fmf_dgemm : 0.166677E+01 0.216463E-01 - m_diagonalize : 0.398567E-01 0.517619E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275303E+00 0.357536E-02 - local pseudopotentials : 0.634909E-03 0.824557E-05 - non-local pseudopotentials : 0.280948E+01 0.364867E-01 - hartree potentials : 0.109494E-01 0.142200E-03 - ion-ion interaction : 0.119545E+01 0.155253E-01 - structure factors : 0.920312E-01 0.119521E-02 - phase factors : 0.529289E-04 0.687389E-06 - masking and packing : 0.385124E+00 0.500162E-02 - queue fft : 0.362196E+01 0.470385E-01 - queue fft (serial) : 0.197615E+01 0.256643E-01 - queue fft (message passing): 0.137196E+01 0.178177E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:38 2011 <<< - Line search: - step= 1.00 grad=-1.8D-03 hess= 3.9D-02 energy= -208.849023 mode=bracket - new step= 0.02 predicted energy= -208.885938 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992386832037 48.00000000000000 7.6131679634272587E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.262 0.626 > - a2=< -0.135 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.753 - alpha= 86.820 beta= 92.244 gamma= 92.894 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192856 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088859403E+03 -0.93943E-05 0.52390E-03 - 20 -0.2088859589E+03 -0.17893E-06 0.79209E-06 - 30 -0.2088859592E+03 -0.33299E-08 0.64828E-08 - 40 -0.2088859592E+03 -0.92807E-09 0.54202E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088859592E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304354891E+02 ( 0.48007E+00/electron) - hartree energy : 0.4545392123E+02 ( 0.94696E+00/electron) - exc-corr energy : -0.5276688879E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019399239E+03 ( -0.96162E+01/ion) - - kinetic (planewave) : 0.1491114034E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1445534692E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191001921E+01 ( -0.87313E-01/electron) - V_Coul (planewave) : 0.9090784246E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823122580E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454608542E+00 - - orbital energies: - 0.6077714E+00 ( 16.538eV) - 0.6014651E+00 ( 16.367eV) - 0.5983737E+00 ( 16.283eV) - 0.5672586E+00 ( 15.436eV) - 0.5614619E+00 ( 15.278eV) - 0.5513504E+00 ( 15.003eV) - 0.5252553E+00 ( 14.293eV) - 0.5115051E+00 ( 13.919eV) - 0.4933294E+00 ( 13.424eV) - 0.4887195E+00 ( 13.299eV) - 0.4747085E+00 ( 12.918eV) - 0.4648341E+00 ( 12.649eV) - 0.4565097E+00 ( 12.422eV) - 0.4517535E+00 ( 12.293eV) - 0.4462603E+00 ( 12.143eV) - 0.4339952E+00 ( 11.810eV) - 0.4158887E+00 ( 11.317eV) - 0.4137207E+00 ( 11.258eV) - 0.3874200E+00 ( 10.542eV) - 0.3610478E+00 ( 9.825eV) - 0.3502293E+00 ( 9.530eV) - 0.3391714E+00 ( 9.229eV) - 0.3316234E+00 ( 9.024eV) - 0.3195782E+00 ( 8.696eV) - 0.3044094E+00 ( 8.283eV) - 0.3012741E+00 ( 8.198eV) - 0.2880888E+00 ( 7.839eV) - 0.2809347E+00 ( 7.645eV) - 0.2591602E+00 ( 7.052eV) - 0.2362087E+00 ( 6.428eV) - 0.2141786E+00 ( 5.828eV) - 0.2063413E+00 ( 5.615eV) - 0.1761362E+00 ( 4.793eV) - 0.1758619E+00 ( 4.785eV) - 0.1683725E+00 ( 4.582eV) - 0.1292771E+00 ( 3.518eV) - -0.6431764E-01 ( -1.750eV) - -0.7631892E-01 ( -2.077eV) - -0.1241558E+00 ( -3.378eV) - -0.1412127E+00 ( -3.843eV) - -0.1522977E+00 ( -4.144eV) - -0.1778591E+00 ( -4.840eV) - -0.1801208E+00 ( -4.901eV) - -0.2267980E+00 ( -6.172eV) - -0.2465664E+00 ( -6.709eV) - -0.2777109E+00 ( -7.557eV) - -0.3003287E+00 ( -8.172eV) - -0.4040139E+00 ( -10.994eV) - - Total PSPW energy : -0.2088859592E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312954E+01 - main loop : 0.115731E+02 - epilogue : 0.365419E-01 - total : 0.147391E+02 - cputime/step: 0.154308E+00 ( 75 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.932219E-01 0.124296E-02 - dot products : 0.211264E+01 0.281685E-01 - geodesic : 0.209386E+01 0.279181E-01 - ffm_dgemm : 0.421092E+00 0.561455E-02 - fmf_dgemm : 0.168302E+01 0.224402E-01 - m_diagonalize : 0.398819E-01 0.531759E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.268490E+00 0.357986E-02 - local pseudopotentials : 0.556231E-03 0.741641E-05 - non-local pseudopotentials : 0.279120E+01 0.372160E-01 - hartree potentials : 0.104308E-01 0.139078E-03 - ion-ion interaction : 0.120019E+01 0.160025E-01 - structure factors : 0.919287E-01 0.122572E-02 - phase factors : 0.660419E-04 0.880559E-06 - masking and packing : 0.379488E+00 0.505984E-02 - queue fft : 0.354785E+01 0.473046E-01 - queue fft (serial) : 0.192745E+01 0.256993E-01 - queue fft (message passing): 0.135057E+01 0.180076E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:53 2011 <<< - - -------- - Step 131 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18309619 5.14884556 3.34726608 - 2 Si 14.0000 4.04850852 6.09828684 7.04617087 - 3 Si 14.0000 1.11832794 9.96510479 4.31864994 - 4 Si 14.0000 4.11327677 1.28202761 6.07478700 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75516985 8.10852622 8.86872938 - 7 Mg 12.0000 4.47643486 3.13860619 1.52470756 - 8 O 8.0000 0.57856031 8.39593614 1.83906819 - 9 O 8.0000 4.65304440 2.85119627 8.55436876 - 10 O 8.0000 3.49609123 6.96665882 4.08913388 - 11 O 8.0000 1.73551349 4.28047358 6.30430306 - 12 O 8.0000 1.58123207 4.52279862 0.51342249 - 13 O 8.0000 3.65037264 6.72433379 9.88001445 - 14 O 8.0000 1.83882611 1.46116287 2.56751727 - 15 O 8.0000 3.39277861 9.78596953 7.82591967 - 16 O 8.0000 4.73907527 10.59803144 3.77299369 - 17 O 8.0000 0.49252945 0.64910096 6.62044326 - 18 O 8.0000 -0.00748519 7.59429460 5.80670350 - 19 O 8.0000 5.23908990 3.65283780 4.58673344 - 20 H 1.0000 4.87115477 7.42203738 2.64292490 - 21 H 1.0000 0.36044994 3.82509502 7.75051204 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.262 0.626 > - a2=< -0.135 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - a= 6.677 b= 11.080 c= 9.753 - alpha= 86.820 beta= 92.244 gamma= 92.894 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:53 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.262 0.626 > - a2=< -0.135 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.753 - alpha= 86.820 beta= 92.244 gamma= 92.894 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192856 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:29:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088859592E+03 -0.36398E-09 0.40148E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:29:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088859592E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304354833E+02 ( 0.48007E+00/electron) - hartree energy : 0.4545392056E+02 ( 0.94696E+00/electron) - exc-corr energy : -0.5276688856E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019399239E+03 ( -0.96162E+01/ion) - - kinetic (planewave) : 0.1491114003E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1445534668E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191000877E+01 ( -0.87313E-01/electron) - V_Coul (planewave) : 0.9090784113E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823122549E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454608549E+00 - - orbital energies: - 0.6077714E+00 ( 16.538eV) - 0.6014651E+00 ( 16.367eV) - 0.5983737E+00 ( 16.283eV) - 0.5672586E+00 ( 15.436eV) - 0.5614619E+00 ( 15.278eV) - 0.5513504E+00 ( 15.003eV) - 0.5252553E+00 ( 14.293eV) - 0.5115050E+00 ( 13.919eV) - 0.4933294E+00 ( 13.424eV) - 0.4887195E+00 ( 13.299eV) - 0.4747085E+00 ( 12.918eV) - 0.4648341E+00 ( 12.649eV) - 0.4565096E+00 ( 12.422eV) - 0.4517535E+00 ( 12.293eV) - 0.4462603E+00 ( 12.143eV) - 0.4339952E+00 ( 11.810eV) - 0.4158887E+00 ( 11.317eV) - 0.4137207E+00 ( 11.258eV) - 0.3874200E+00 ( 10.542eV) - 0.3610478E+00 ( 9.825eV) - 0.3502293E+00 ( 9.530eV) - 0.3391714E+00 ( 9.229eV) - 0.3316234E+00 ( 9.024eV) - 0.3195783E+00 ( 8.696eV) - 0.3044094E+00 ( 8.283eV) - 0.3012741E+00 ( 8.198eV) - 0.2880887E+00 ( 7.839eV) - 0.2809347E+00 ( 7.645eV) - 0.2591602E+00 ( 7.052eV) - 0.2362087E+00 ( 6.428eV) - 0.2141786E+00 ( 5.828eV) - 0.2063413E+00 ( 5.615eV) - 0.1761362E+00 ( 4.793eV) - 0.1758619E+00 ( 4.785eV) - 0.1683725E+00 ( 4.582eV) - 0.1292771E+00 ( 3.518eV) - -0.6431765E-01 ( -1.750eV) - -0.7631894E-01 ( -2.077eV) - -0.1241558E+00 ( -3.378eV) - -0.1412127E+00 ( -3.843eV) - -0.1522977E+00 ( -4.144eV) - -0.1778591E+00 ( -4.840eV) - -0.1801208E+00 ( -4.901eV) - -0.2267980E+00 ( -6.172eV) - -0.2465664E+00 ( -6.709eV) - -0.2777109E+00 ( -7.557eV) - -0.3003287E+00 ( -8.172eV) - -0.4040139E+00 ( -10.994eV) - - Total PSPW energy : -0.2088859592E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00238 0.00323 -0.00474 ) - 2 Si ( -0.00238 -0.00323 0.00474 ) - 3 Si ( 0.00258 -0.00192 -0.00285 ) - 4 Si ( -0.00258 0.00192 0.00285 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00109 0.00414 -0.00024 ) - 7 Mg ( -0.00109 -0.00414 0.00024 ) - 8 O ( 0.00197 -0.01622 -0.00971 ) - 9 O ( -0.00197 0.01622 0.00971 ) - 10 O ( -0.00499 0.00565 0.01589 ) - 11 O ( 0.00499 -0.00565 -0.01589 ) - 12 O ( -0.01063 0.00098 0.02538 ) - 13 O ( 0.01063 -0.00098 -0.02538 ) - 14 O ( -0.01633 -0.00543 0.00337 ) - 15 O ( 0.01633 0.00543 -0.00337 ) - 16 O ( -0.01318 0.00468 0.01609 ) - 17 O ( 0.01318 -0.00468 -0.01609 ) - 18 O ( 0.00241 -0.00274 0.00793 ) - 19 O ( -0.00241 0.00274 -0.00793 ) - 20 H ( -0.00318 -0.00228 -0.00061 ) - 21 H ( 0.00318 0.00228 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.686707E-01 - |F|/nion = 0.327003E-02 - max|Fatom|= 0.275298E-01 ( 1.416eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00855 0.01940 -0.00235 ) - ( 0.03139 -0.00712 -0.00174 ) - ( 0.00160 -0.00056 0.02035 ) - =================================================== - |S| = 0.43716E-01 - pressure = 0.726E-02 au - = 0.214E+01 Mbar - = 0.214E+03 GPa - = 0.211E+07 atm - - - dE/da = 0.00742 - dE/db = -0.00736 - dE/dc = 0.02038 - dE/dalpha = 0.02564 - dE/dbeta = -0.00299 - dE/dgamma = -0.21162 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225785E+00 - main loop : 0.563910E+01 - epilogue : 0.400782E-01 - total : 0.590496E+01 - cputime/step: 0.140977E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.343957E-01 0.859892E-02 - dot products : 0.327556E+00 0.818891E-01 - geodesic : 0.455720E-01 0.113930E-01 - ffm_dgemm : 0.147548E-01 0.368869E-02 - fmf_dgemm : 0.425677E-01 0.106419E-01 - m_diagonalize : 0.247288E-02 0.618219E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143223E-01 0.358057E-02 - local pseudopotentials : 0.518441E-02 0.129610E-02 - non-local pseudopotentials : 0.548377E+00 0.137094E+00 - hartree potentials : 0.610352E-03 0.152588E-03 - ion-ion interaction : 0.126008E+01 0.315021E+00 - structure factors : 0.326841E-01 0.817102E-02 - phase factors : 0.648499E-04 0.162125E-04 - masking and packing : 0.493379E-01 0.123345E-01 - queue fft : 0.192992E+00 0.482479E-01 - queue fft (serial) : 0.103362E+00 0.258406E-01 - queue fft (message passing): 0.754013E-01 0.188503E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:29:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 131 -208.88595925 -4.2D-05 0.25912 0.07778 0.00011 0.00058 9558.9 - ok ok - - Forcing step in negative mode 1 eval=-2.6D+00 grad= 9.3D-04 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.6D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:29:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99960697624562 48.00000000000000 3.9302375437699766E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.296 0.616 > - a2=< -0.156 11.092 0.109 > - a3=< -1.275 0.440 9.640 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.027 0.567 -0.022 > - b3=< -0.060 -0.007 0.644 > - lattice: a= 6.677 b= 11.094 c= 9.733 - alpha= 86.746 beta= 92.348 gamma= 93.291 - omega= 718.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63187834 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088480508E+03 -0.13342E-04 0.72756E-03 - 20 -0.2088480767E+03 -0.25145E-06 0.10748E-05 - 30 -0.2088480772E+03 -0.46541E-08 0.93160E-08 - 40 -0.2088480772E+03 -0.82417E-09 0.95842E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088480772E+03 ( -0.99451E+01/ion) - total orbital energy: 0.2308324638E+02 ( 0.48090E+00/electron) - hartree energy : 0.4538108777E+02 ( 0.94544E+00/electron) - exc-corr energy : -0.5277816729E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2020176200E+03 ( -0.96199E+01/ion) - - kinetic (planewave) : 0.1491071747E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1443907080E+03 ( -0.30081E+01/electron) - V_nl (planewave) : -0.4149844341E+01 ( -0.86455E-01/electron) - V_Coul (planewave) : 0.9076217554E+02 ( 0.18909E+01/electron) - V_xc. (planewave) : -0.6824555149E+02 ( -0.14218E+01/electron) - Virial Coefficient : -0.8451902370E+00 - - orbital energies: - 0.6095559E+00 ( 16.587eV) - 0.6012029E+00 ( 16.360eV) - 0.5986209E+00 ( 16.289eV) - 0.5682223E+00 ( 15.462eV) - 0.5624050E+00 ( 15.304eV) - 0.5525589E+00 ( 15.036eV) - 0.5268718E+00 ( 14.337eV) - 0.5123832E+00 ( 13.943eV) - 0.4937749E+00 ( 13.436eV) - 0.4886580E+00 ( 13.297eV) - 0.4741878E+00 ( 12.903eV) - 0.4658912E+00 ( 12.678eV) - 0.4571222E+00 ( 12.439eV) - 0.4526834E+00 ( 12.318eV) - 0.4454991E+00 ( 12.123eV) - 0.4349763E+00 ( 11.836eV) - 0.4160686E+00 ( 11.322eV) - 0.4151395E+00 ( 11.297eV) - 0.3877092E+00 ( 10.550eV) - 0.3617705E+00 ( 9.844eV) - 0.3503921E+00 ( 9.535eV) - 0.3400536E+00 ( 9.253eV) - 0.3324580E+00 ( 9.047eV) - 0.3204176E+00 ( 8.719eV) - 0.3058774E+00 ( 8.323eV) - 0.3020185E+00 ( 8.218eV) - 0.2873361E+00 ( 7.819eV) - 0.2812858E+00 ( 7.654eV) - 0.2590148E+00 ( 7.048eV) - 0.2366924E+00 ( 6.441eV) - 0.2144833E+00 ( 5.836eV) - 0.2066129E+00 ( 5.622eV) - 0.1764287E+00 ( 4.801eV) - 0.1764211E+00 ( 4.801eV) - 0.1685131E+00 ( 4.586eV) - 0.1302138E+00 ( 3.543eV) - -0.6477277E-01 ( -1.763eV) - -0.7610451E-01 ( -2.071eV) - -0.1238701E+00 ( -3.371eV) - -0.1412558E+00 ( -3.844eV) - -0.1527362E+00 ( -4.156eV) - -0.1773379E+00 ( -4.826eV) - -0.1806885E+00 ( -4.917eV) - -0.2270655E+00 ( -6.179eV) - -0.2462020E+00 ( -6.700eV) - -0.2775204E+00 ( -7.552eV) - -0.3003852E+00 ( -8.174eV) - -0.4039586E+00 ( -10.992eV) - - Total PSPW energy : -0.2088480772E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315682E+01 - main loop : 0.117177E+02 - epilogue : 0.408490E-01 - total : 0.149154E+02 - cputime/step: 0.150227E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.955458E-01 0.122495E-02 - dot products : 0.219385E+01 0.281263E-01 - geodesic : 0.206162E+01 0.264310E-01 - ffm_dgemm : 0.424928E+00 0.544780E-02 - fmf_dgemm : 0.163332E+01 0.209400E-01 - m_diagonalize : 0.407987E-01 0.523060E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.278068E+00 0.356498E-02 - local pseudopotentials : 0.578880E-03 0.742154E-05 - non-local pseudopotentials : 0.280021E+01 0.359001E-01 - hartree potentials : 0.107887E-01 0.138316E-03 - ion-ion interaction : 0.120050E+01 0.153911E-01 - structure factors : 0.927267E-01 0.118880E-02 - phase factors : 0.572205E-04 0.733596E-06 - masking and packing : 0.383769E+00 0.492012E-02 - queue fft : 0.363952E+01 0.466605E-01 - queue fft (serial) : 0.198959E+01 0.255075E-01 - queue fft (message passing): 0.135278E+01 0.173433E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:14 2011 <<< - Line search: - step= 1.00 grad=-2.2D-03 hess= 4.0D-02 energy= -208.848077 mode=bracket - new step= 0.03 predicted energy= -208.885988 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988467082248 47.99999999999999 1.1532917751821969E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.263 0.625 > - a2=< -0.135 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.752 - alpha= 86.818 beta= 92.247 gamma= 92.905 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192686 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088859908E+03 -0.13085E-04 0.72882E-03 - 20 -0.2088860165E+03 -0.24931E-06 0.10802E-05 - 30 -0.2088860170E+03 -0.47377E-08 0.93606E-08 - 40 -0.2088860170E+03 -0.80964E-09 0.94604E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860170E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304441477E+02 ( 0.48009E+00/electron) - hartree energy : 0.4545289567E+02 ( 0.94694E+00/electron) - exc-corr energy : -0.5276739811E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019420232E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491139536E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1445520607E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191384331E+01 ( -0.87321E-01/electron) - V_Coul (planewave) : 0.9090579135E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823188519E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454576905E+00 - - orbital energies: - 0.6077832E+00 ( 16.539eV) - 0.6014620E+00 ( 16.367eV) - 0.5983781E+00 ( 16.283eV) - 0.5672698E+00 ( 15.436eV) - 0.5614795E+00 ( 15.279eV) - 0.5513502E+00 ( 15.003eV) - 0.5252929E+00 ( 14.294eV) - 0.5115170E+00 ( 13.919eV) - 0.4933537E+00 ( 13.425eV) - 0.4887262E+00 ( 13.299eV) - 0.4746950E+00 ( 12.917eV) - 0.4648447E+00 ( 12.649eV) - 0.4565205E+00 ( 12.423eV) - 0.4517780E+00 ( 12.294eV) - 0.4462382E+00 ( 12.143eV) - 0.4340142E+00 ( 11.810eV) - 0.4158916E+00 ( 11.317eV) - 0.4137563E+00 ( 11.259eV) - 0.3874381E+00 ( 10.543eV) - 0.3610588E+00 ( 9.825eV) - 0.3502368E+00 ( 9.531eV) - 0.3391878E+00 ( 9.230eV) - 0.3316394E+00 ( 9.024eV) - 0.3195983E+00 ( 8.697eV) - 0.3044367E+00 ( 8.284eV) - 0.3012830E+00 ( 8.198eV) - 0.2880667E+00 ( 7.839eV) - 0.2809459E+00 ( 7.645eV) - 0.2591552E+00 ( 7.052eV) - 0.2362243E+00 ( 6.428eV) - 0.2141856E+00 ( 5.828eV) - 0.2063442E+00 ( 5.615eV) - 0.1761316E+00 ( 4.793eV) - 0.1758766E+00 ( 4.786eV) - 0.1683681E+00 ( 4.582eV) - 0.1292911E+00 ( 3.518eV) - -0.6431916E-01 ( -1.750eV) - -0.7630602E-01 ( -2.076eV) - -0.1241395E+00 ( -3.378eV) - -0.1412062E+00 ( -3.842eV) - -0.1523026E+00 ( -4.144eV) - -0.1778371E+00 ( -4.839eV) - -0.1801261E+00 ( -4.902eV) - -0.2267954E+00 ( -6.171eV) - -0.2465488E+00 ( -6.709eV) - -0.2777011E+00 ( -7.557eV) - -0.3003238E+00 ( -8.172eV) - -0.4040061E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860170E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313602E+01 - main loop : 0.118921E+02 - epilogue : 0.369370E-01 - total : 0.150650E+02 - cputime/step: 0.154443E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.941465E-01 0.122268E-02 - dot products : 0.221937E+01 0.288231E-01 - geodesic : 0.214536E+01 0.278618E-01 - ffm_dgemm : 0.425161E+00 0.552157E-02 - fmf_dgemm : 0.171642E+01 0.222912E-01 - m_diagonalize : 0.405130E-01 0.526143E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.274592E+00 0.356613E-02 - local pseudopotentials : 0.574827E-03 0.746529E-05 - non-local pseudopotentials : 0.295253E+01 0.383445E-01 - hartree potentials : 0.108721E-01 0.141196E-03 - ion-ion interaction : 0.119197E+01 0.154802E-01 - structure factors : 0.943663E-01 0.122554E-02 - phase factors : 0.598431E-04 0.777183E-06 - masking and packing : 0.374784E+00 0.486733E-02 - queue fft : 0.359992E+01 0.467521E-01 - queue fft (serial) : 0.196985E+01 0.255824E-01 - queue fft (message passing): 0.134928E+01 0.175231E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:29 2011 <<< - - -------- - Step 132 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18284627 5.14886324 3.34699806 - 2 Si 14.0000 4.04818853 6.09797955 7.04565163 - 3 Si 14.0000 1.11778445 9.96527098 4.31837952 - 4 Si 14.0000 4.11325035 1.28157180 6.07427016 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75475902 8.10879182 8.86818902 - 7 Mg 12.0000 4.47627578 3.13805097 1.52446067 - 8 O 8.0000 0.57809553 8.39611087 1.83894250 - 9 O 8.0000 4.65293927 2.85073192 8.55370718 - 10 O 8.0000 3.49569739 6.96642696 4.08877972 - 11 O 8.0000 1.73533742 4.28041583 6.30386997 - 12 O 8.0000 1.58100471 4.52274207 0.51334949 - 13 O 8.0000 3.65003010 6.72410072 9.87930020 - 14 O 8.0000 1.83872718 1.46094675 2.56728599 - 15 O 8.0000 3.39230763 9.78589604 7.82536369 - 16 O 8.0000 4.73848365 10.59777342 3.77260001 - 17 O 8.0000 0.49255115 0.64906937 6.62004968 - 18 O 8.0000 -0.00785770 7.59457020 5.80638453 - 19 O 8.0000 5.23889251 3.65227259 4.58626516 - 20 H 1.0000 4.87064282 7.42155677 2.64257360 - 21 H 1.0000 0.36039199 3.82528602 7.75007609 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.263 0.625 > - a2=< -0.135 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - a= 6.677 b= 11.080 c= 9.752 - alpha= 86.818 beta= 92.247 gamma= 92.905 - omega= 719.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:29 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.263 0.625 > - a2=< -0.135 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.752 - alpha= 86.818 beta= 92.247 gamma= 92.905 - omega= 719.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192686 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860170E+03 -0.31739E-09 0.35373E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860170E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304441504E+02 ( 0.48009E+00/electron) - hartree energy : 0.4545289596E+02 ( 0.94694E+00/electron) - exc-corr energy : -0.5276739814E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019420232E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491139523E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1445520603E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191383612E+01 ( -0.87320E-01/electron) - V_Coul (planewave) : 0.9090579191E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823188523E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454576873E+00 - - orbital energies: - 0.6077832E+00 ( 16.539eV) - 0.6014620E+00 ( 16.367eV) - 0.5983781E+00 ( 16.283eV) - 0.5672698E+00 ( 15.436eV) - 0.5614795E+00 ( 15.279eV) - 0.5513501E+00 ( 15.003eV) - 0.5252929E+00 ( 14.294eV) - 0.5115170E+00 ( 13.919eV) - 0.4933537E+00 ( 13.425eV) - 0.4887262E+00 ( 13.299eV) - 0.4746950E+00 ( 12.917eV) - 0.4648447E+00 ( 12.649eV) - 0.4565205E+00 ( 12.423eV) - 0.4517780E+00 ( 12.294eV) - 0.4462383E+00 ( 12.143eV) - 0.4340142E+00 ( 11.810eV) - 0.4158916E+00 ( 11.317eV) - 0.4137563E+00 ( 11.259eV) - 0.3874381E+00 ( 10.543eV) - 0.3610588E+00 ( 9.825eV) - 0.3502368E+00 ( 9.531eV) - 0.3391879E+00 ( 9.230eV) - 0.3316394E+00 ( 9.024eV) - 0.3195983E+00 ( 8.697eV) - 0.3044367E+00 ( 8.284eV) - 0.3012830E+00 ( 8.198eV) - 0.2880667E+00 ( 7.839eV) - 0.2809459E+00 ( 7.645eV) - 0.2591552E+00 ( 7.052eV) - 0.2362243E+00 ( 6.428eV) - 0.2141857E+00 ( 5.828eV) - 0.2063442E+00 ( 5.615eV) - 0.1761316E+00 ( 4.793eV) - 0.1758766E+00 ( 4.786eV) - 0.1683681E+00 ( 4.582eV) - 0.1292911E+00 ( 3.518eV) - -0.6431916E-01 ( -1.750eV) - -0.7630602E-01 ( -2.076eV) - -0.1241395E+00 ( -3.378eV) - -0.1412062E+00 ( -3.842eV) - -0.1523026E+00 ( -4.144eV) - -0.1778371E+00 ( -4.839eV) - -0.1801261E+00 ( -4.902eV) - -0.2267954E+00 ( -6.171eV) - -0.2465488E+00 ( -6.709eV) - -0.2777011E+00 ( -7.557eV) - -0.3003238E+00 ( -8.172eV) - -0.4040061E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860170E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00239 0.00323 -0.00473 ) - 2 Si ( -0.00239 -0.00323 0.00473 ) - 3 Si ( 0.00257 -0.00187 -0.00282 ) - 4 Si ( -0.00257 0.00187 0.00282 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00113 0.00413 -0.00017 ) - 7 Mg ( -0.00113 -0.00413 0.00017 ) - 8 O ( 0.00197 -0.01616 -0.00971 ) - 9 O ( -0.00197 0.01616 0.00971 ) - 10 O ( -0.00494 0.00562 0.01589 ) - 11 O ( 0.00494 -0.00562 -0.01589 ) - 12 O ( -0.01063 0.00099 0.02539 ) - 13 O ( 0.01063 -0.00099 -0.02539 ) - 14 O ( -0.01629 -0.00539 0.00341 ) - 15 O ( 0.01629 0.00539 -0.00341 ) - 16 O ( -0.01320 0.00464 0.01605 ) - 17 O ( 0.01320 -0.00464 -0.01605 ) - 18 O ( 0.00245 -0.00279 0.00793 ) - 19 O ( -0.00245 0.00279 -0.00793 ) - 20 H ( -0.00318 -0.00227 -0.00061 ) - 21 H ( 0.00318 0.00227 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.686037E-01 - |F|/nion = 0.326684E-02 - max|Fatom|= 0.275392E-01 ( 1.416eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00842 0.01911 -0.00238 ) - ( 0.03090 -0.00710 -0.00174 ) - ( 0.00148 -0.00058 0.02007 ) - =================================================== - |S| = 0.43076E-01 - pressure = 0.713E-02 au - = 0.210E+01 Mbar - = 0.210E+03 GPa - = 0.207E+07 atm - - - dE/da = 0.00730 - dE/db = -0.00734 - dE/dc = 0.02011 - dE/dalpha = 0.02553 - dE/dbeta = -0.00233 - dE/dgamma = -0.20835 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223073E+00 - main loop : 0.564897E+01 - epilogue : 0.398600E-01 - total : 0.591191E+01 - cputime/step: 0.141224E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.359347E-01 0.898367E-02 - dot products : 0.328150E+00 0.820375E-01 - geodesic : 0.455911E-01 0.113978E-01 - ffm_dgemm : 0.140328E-01 0.350821E-02 - fmf_dgemm : 0.422893E-01 0.105723E-01 - m_diagonalize : 0.240684E-02 0.601709E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143168E-01 0.357920E-02 - local pseudopotentials : 0.482702E-02 0.120676E-02 - non-local pseudopotentials : 0.548710E+00 0.137178E+00 - hartree potentials : 0.594854E-03 0.148714E-03 - ion-ion interaction : 0.126768E+01 0.316919E+00 - structure factors : 0.328691E-01 0.821728E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.488608E-01 0.122152E-01 - queue fft : 0.191962E+00 0.479905E-01 - queue fft (serial) : 0.103396E+00 0.258491E-01 - queue fft (message passing): 0.739632E-01 0.184908E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 132 -208.88601705 -5.8D-05 0.25919 0.07768 0.00015 0.00090 9594.8 - ok ok - - Forcing step in negative mode 1 eval=-2.8D+00 grad= 8.1D-04 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.6D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99956672688953 48.00000000000001 4.3327311046681416E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.306 0.616 > - a2=< -0.159 11.093 0.109 > - a3=< -1.275 0.440 9.637 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.028 0.567 -0.022 > - b3=< -0.060 -0.007 0.644 > - lattice: a= 6.678 b= 11.095 c= 9.731 - alpha= 86.742 beta= 92.357 gamma= 93.390 - omega= 718.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1651 waves 1651 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63195911 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088466285E+03 -0.17748E-04 0.98831E-03 - 20 -0.2088466627E+03 -0.32928E-06 0.14155E-05 - 30 -0.2088466633E+03 -0.61074E-08 0.12479E-07 - 40 -0.2088466634E+03 -0.71219E-09 0.15133E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:30:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088466634E+03 ( -0.99451E+01/ion) - total orbital energy: 0.2308792025E+02 ( 0.48100E+00/electron) - hartree energy : 0.4537573977E+02 ( 0.94533E+00/electron) - exc-corr energy : -0.5278148510E+02 ( -0.10996E+01/electron) - ion-ion energy : -0.2020272222E+03 ( -0.96203E+01/ion) - - kinetic (planewave) : 0.1491199462E+03 ( 0.31067E+01/electron) - V_local (planewave) : -0.1443853789E+03 ( -0.30080E+01/electron) - V_nl (planewave) : -0.4148263068E+01 ( -0.86422E-01/electron) - V_Coul (planewave) : 0.9075147954E+02 ( 0.18907E+01/electron) - V_xc. (planewave) : -0.6824986349E+02 ( -0.14219E+01/electron) - Virial Coefficient : -0.8451721528E+00 - - orbital energies: - 0.6096804E+00 ( 16.590eV) - 0.6011359E+00 ( 16.358eV) - 0.5986324E+00 ( 16.290eV) - 0.5684084E+00 ( 15.467eV) - 0.5624861E+00 ( 15.306eV) - 0.5525402E+00 ( 15.036eV) - 0.5271547E+00 ( 14.345eV) - 0.5124755E+00 ( 13.945eV) - 0.4939431E+00 ( 13.441eV) - 0.4887420E+00 ( 13.299eV) - 0.4740067E+00 ( 12.898eV) - 0.4659631E+00 ( 12.680eV) - 0.4572110E+00 ( 12.441eV) - 0.4529874E+00 ( 12.327eV) - 0.4452715E+00 ( 12.117eV) - 0.4351805E+00 ( 11.842eV) - 0.4160035E+00 ( 11.320eV) - 0.4154091E+00 ( 11.304eV) - 0.3878467E+00 ( 10.554eV) - 0.3617814E+00 ( 9.845eV) - 0.3505308E+00 ( 9.539eV) - 0.3401253E+00 ( 9.255eV) - 0.3325295E+00 ( 9.049eV) - 0.3205339E+00 ( 8.722eV) - 0.3060582E+00 ( 8.328eV) - 0.3020609E+00 ( 8.220eV) - 0.2870973E+00 ( 7.812eV) - 0.2814098E+00 ( 7.658eV) - 0.2589073E+00 ( 7.045eV) - 0.2367708E+00 ( 6.443eV) - 0.2145234E+00 ( 5.838eV) - 0.2066053E+00 ( 5.622eV) - 0.1765822E+00 ( 4.805eV) - 0.1763699E+00 ( 4.799eV) - 0.1684239E+00 ( 4.583eV) - 0.1303198E+00 ( 3.546eV) - -0.6479660E-01 ( -1.763eV) - -0.7607328E-01 ( -2.070eV) - -0.1237896E+00 ( -3.369eV) - -0.1412516E+00 ( -3.844eV) - -0.1528088E+00 ( -4.158eV) - -0.1771998E+00 ( -4.822eV) - -0.1807941E+00 ( -4.920eV) - -0.2270847E+00 ( -6.179eV) - -0.2461696E+00 ( -6.699eV) - -0.2774514E+00 ( -7.550eV) - -0.3003818E+00 ( -8.174eV) - -0.4039466E+00 ( -10.992eV) - - Total PSPW energy : -0.2088466634E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315931E+01 - main loop : 0.119529E+02 - epilogue : 0.374660E-01 - total : 0.151497E+02 - cputime/step: 0.151302E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.984881E-01 0.124668E-02 - dot products : 0.219897E+01 0.278351E-01 - geodesic : 0.216984E+01 0.274663E-01 - ffm_dgemm : 0.443883E+00 0.561877E-02 - fmf_dgemm : 0.174001E+01 0.220255E-01 - m_diagonalize : 0.422831E-01 0.535229E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282744E+00 0.357903E-02 - local pseudopotentials : 0.558853E-03 0.707409E-05 - non-local pseudopotentials : 0.282475E+01 0.357563E-01 - hartree potentials : 0.110676E-01 0.140097E-03 - ion-ion interaction : 0.120436E+01 0.152451E-01 - structure factors : 0.912800E-01 0.115544E-02 - phase factors : 0.629425E-04 0.796741E-06 - masking and packing : 0.404477E+00 0.511996E-02 - queue fft : 0.372598E+01 0.471644E-01 - queue fft (serial) : 0.202423E+01 0.256231E-01 - queue fft (message passing): 0.141832E+01 0.179534E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:30:50 2011 <<< - Line search: - step= 1.00 grad=-2.5D-03 hess= 4.2D-02 energy= -208.846663 mode=bracket - new step= 0.03 predicted energy= -208.886055 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:30:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988398525198 47.99999999999999 1.1601474802347411E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.919 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192718 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:30:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755260E+03 -0.16031E-04 0.96317E-03 - 20 -0.2088755570E+03 -0.29116E-06 0.12778E-05 - 30 -0.2088755576E+03 -0.53877E-08 0.11805E-07 - 40 -0.2088755576E+03 -0.96145E-09 0.11655E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755576E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304783124E+02 ( 0.48016E+00/electron) - hartree energy : 0.4544282786E+02 ( 0.94673E+00/electron) - exc-corr energy : -0.5276605035E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019445825E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490925379E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445216472E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178643366E+01 ( -0.87055E-01/electron) - V_Coul (planewave) : 0.9088565572E+02 ( 0.18935E+01/electron) - V_xc. (planewave) : -0.6823007189E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454125769E+00 - - orbital energies: - 0.6085356E+00 ( 16.559eV) - 0.6014264E+00 ( 16.366eV) - 0.5983363E+00 ( 16.282eV) - 0.5673313E+00 ( 15.438eV) - 0.5615744E+00 ( 15.281eV) - 0.5515430E+00 ( 15.008eV) - 0.5255858E+00 ( 14.302eV) - 0.5114957E+00 ( 13.919eV) - 0.4931845E+00 ( 13.420eV) - 0.4885522E+00 ( 13.294eV) - 0.4747418E+00 ( 12.918eV) - 0.4652204E+00 ( 12.659eV) - 0.4565066E+00 ( 12.422eV) - 0.4519029E+00 ( 12.297eV) - 0.4461608E+00 ( 12.141eV) - 0.4341044E+00 ( 11.813eV) - 0.4158893E+00 ( 11.317eV) - 0.4138678E+00 ( 11.262eV) - 0.3873641E+00 ( 10.541eV) - 0.3610461E+00 ( 9.825eV) - 0.3502934E+00 ( 9.532eV) - 0.3391748E+00 ( 9.229eV) - 0.3316237E+00 ( 9.024eV) - 0.3196472E+00 ( 8.698eV) - 0.3045852E+00 ( 8.288eV) - 0.3014258E+00 ( 8.202eV) - 0.2880168E+00 ( 7.837eV) - 0.2809514E+00 ( 7.645eV) - 0.2591332E+00 ( 7.051eV) - 0.2362288E+00 ( 6.428eV) - 0.2142265E+00 ( 5.829eV) - 0.2063987E+00 ( 5.616eV) - 0.1761648E+00 ( 4.794eV) - 0.1758718E+00 ( 4.786eV) - 0.1685596E+00 ( 4.587eV) - 0.1295427E+00 ( 3.525eV) - -0.6441380E-01 ( -1.753eV) - -0.7634921E-01 ( -2.078eV) - -0.1241904E+00 ( -3.379eV) - -0.1412897E+00 ( -3.845eV) - -0.1523982E+00 ( -4.147eV) - -0.1778562E+00 ( -4.840eV) - -0.1801965E+00 ( -4.903eV) - -0.2268983E+00 ( -6.174eV) - -0.2465810E+00 ( -6.710eV) - -0.2777144E+00 ( -7.557eV) - -0.3003804E+00 ( -8.174eV) - -0.4040301E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755576E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315280E+01 - main loop : 0.118153E+02 - epilogue : 0.364780E-01 - total : 0.150045E+02 - cputime/step: 0.153445E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.945189E-01 0.122752E-02 - dot products : 0.224206E+01 0.291177E-01 - geodesic : 0.208253E+01 0.270458E-01 - ffm_dgemm : 0.418638E+00 0.543685E-02 - fmf_dgemm : 0.166268E+01 0.215933E-01 - m_diagonalize : 0.401022E-01 0.520808E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.274500E+00 0.356494E-02 - local pseudopotentials : 0.581980E-03 0.755818E-05 - non-local pseudopotentials : 0.294984E+01 0.383095E-01 - hartree potentials : 0.114713E-01 0.148978E-03 - ion-ion interaction : 0.120499E+01 0.156492E-01 - structure factors : 0.957429E-01 0.124341E-02 - phase factors : 0.550747E-04 0.715256E-06 - masking and packing : 0.368852E+00 0.479028E-02 - queue fft : 0.358595E+01 0.465708E-01 - queue fft (serial) : 0.196866E+01 0.255670E-01 - queue fft (message passing): 0.133495E+01 0.173370E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.752 - alpha= 86.818 beta= 92.248 gamma= 92.908 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192694 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860353E+03 -0.20249E-06 0.14492E-04 - 20 -0.2088860358E+03 -0.49968E-08 0.14061E-07 - 30 -0.2088860358E+03 -0.71338E-09 0.90429E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860358E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304468600E+02 ( 0.48010E+00/electron) - hartree energy : 0.4545259458E+02 ( 0.94693E+00/electron) - exc-corr energy : -0.5276756305E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019426631E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491147781E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445516748E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191507465E+01 ( -0.87323E-01/electron) - V_Coul (planewave) : 0.9090518916E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823209896E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454567261E+00 - - orbital energies: - 0.6077872E+00 ( 16.539eV) - 0.6014607E+00 ( 16.367eV) - 0.5983794E+00 ( 16.283eV) - 0.5672740E+00 ( 15.436eV) - 0.5614850E+00 ( 15.279eV) - 0.5513499E+00 ( 15.003eV) - 0.5253053E+00 ( 14.294eV) - 0.5115205E+00 ( 13.919eV) - 0.4933617E+00 ( 13.425eV) - 0.4887286E+00 ( 13.299eV) - 0.4746900E+00 ( 12.917eV) - 0.4648481E+00 ( 12.649eV) - 0.4565237E+00 ( 12.423eV) - 0.4517857E+00 ( 12.294eV) - 0.4462305E+00 ( 12.143eV) - 0.4340207E+00 ( 11.810eV) - 0.4158921E+00 ( 11.317eV) - 0.4137679E+00 ( 11.259eV) - 0.3874436E+00 ( 10.543eV) - 0.3610619E+00 ( 9.825eV) - 0.3502395E+00 ( 9.531eV) - 0.3391930E+00 ( 9.230eV) - 0.3316445E+00 ( 9.025eV) - 0.3196049E+00 ( 8.697eV) - 0.3044453E+00 ( 8.284eV) - 0.3012858E+00 ( 8.198eV) - 0.2880590E+00 ( 7.839eV) - 0.2809500E+00 ( 7.645eV) - 0.2591532E+00 ( 7.052eV) - 0.2362289E+00 ( 6.428eV) - 0.2141877E+00 ( 5.828eV) - 0.2063449E+00 ( 5.615eV) - 0.1761302E+00 ( 4.793eV) - 0.1758819E+00 ( 4.786eV) - 0.1683664E+00 ( 4.582eV) - 0.1292956E+00 ( 3.518eV) - -0.6431967E-01 ( -1.750eV) - -0.7630243E-01 ( -2.076eV) - -0.1241346E+00 ( -3.378eV) - -0.1412040E+00 ( -3.842eV) - -0.1523041E+00 ( -4.144eV) - -0.1778299E+00 ( -4.839eV) - -0.1801279E+00 ( -4.902eV) - -0.2267946E+00 ( -6.171eV) - -0.2465437E+00 ( -6.709eV) - -0.2776980E+00 ( -7.557eV) - -0.3003220E+00 ( -8.172eV) - -0.4040035E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860358E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311094E+01 - main loop : 0.888853E+01 - epilogue : 0.358820E-01 - total : 0.120354E+02 - cputime/step: 0.155939E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.719614E-01 0.126248E-02 - dot products : 0.164408E+01 0.288434E-01 - geodesic : 0.167059E+01 0.293085E-01 - ffm_dgemm : 0.322828E+00 0.566365E-02 - fmf_dgemm : 0.127694E+01 0.224024E-01 - m_diagonalize : 0.302768E-01 0.531171E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.204142E+00 0.358144E-02 - local pseudopotentials : 0.604153E-03 0.105992E-04 - non-local pseudopotentials : 0.211156E+01 0.370449E-01 - hartree potentials : 0.793314E-02 0.139178E-03 - ion-ion interaction : 0.899627E+00 0.157829E-01 - structure factors : 0.691984E-01 0.121401E-02 - phase factors : 0.638962E-04 0.112099E-05 - masking and packing : 0.296968E+00 0.520996E-02 - queue fft : 0.270564E+01 0.474673E-01 - queue fft (serial) : 0.146805E+01 0.257552E-01 - queue fft (message passing): 0.103348E+01 0.181312E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:17 2011 <<< -warning: line search wanted E= -208.886055 found E= -208.875558 Backtracked to alpha= 0.01 - - -------- - Step 133 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18277114 5.14885305 3.34691800 - 2 Si 14.0000 4.04809254 6.09784524 7.04549587 - 3 Si 14.0000 1.11762109 9.96530308 4.31829789 - 4 Si 14.0000 4.11324259 1.28139521 6.07411597 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75463603 8.10884926 8.86802483 - 7 Mg 12.0000 4.47622765 3.13784904 1.52438904 - 8 O 8.0000 0.57795607 8.39615330 1.83890448 - 9 O 8.0000 4.65290761 2.85054500 8.55350939 - 10 O 8.0000 3.49557947 6.96632349 4.08867476 - 11 O 8.0000 1.73528421 4.28037481 6.30373910 - 12 O 8.0000 1.58093566 4.52271148 0.51332895 - 13 O 8.0000 3.64992802 6.72398681 9.87908492 - 14 O 8.0000 1.83869787 1.46086438 2.56721803 - 15 O 8.0000 3.39216581 9.78583391 7.82519584 - 16 O 8.0000 4.73830620 10.59765190 3.77248346 - 17 O 8.0000 0.49255748 0.64904640 6.61993041 - 18 O 8.0000 -0.00796915 7.59464102 5.80628649 - 19 O 8.0000 5.23883283 3.65205728 4.58612738 - 20 H 1.0000 4.87049063 7.42137105 2.64247220 - 21 H 1.0000 0.36037305 3.82532725 7.74994167 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - a= 6.677 b= 11.080 c= 9.752 - alpha= 86.818 beta= 92.248 gamma= 92.908 - omega= 719.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:17 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.080 c= 9.752 - alpha= 86.818 beta= 92.248 gamma= 92.908 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192694 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860358E+03 -0.27966E-09 0.22741E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860358E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304468654E+02 ( 0.48010E+00/electron) - hartree energy : 0.4545259519E+02 ( 0.94693E+00/electron) - exc-corr energy : -0.5276756325E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019426631E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491147786E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445516759E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191507328E+01 ( -0.87323E-01/electron) - V_Coul (planewave) : 0.9090519037E+02 ( 0.18939E+01/electron) - V_xc. (planewave) : -0.6823209922E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454567230E+00 - - orbital energies: - 0.6077872E+00 ( 16.539eV) - 0.6014608E+00 ( 16.367eV) - 0.5983794E+00 ( 16.283eV) - 0.5672740E+00 ( 15.436eV) - 0.5614850E+00 ( 15.279eV) - 0.5513499E+00 ( 15.003eV) - 0.5253053E+00 ( 14.294eV) - 0.5115205E+00 ( 13.919eV) - 0.4933617E+00 ( 13.425eV) - 0.4887286E+00 ( 13.299eV) - 0.4746900E+00 ( 12.917eV) - 0.4648481E+00 ( 12.649eV) - 0.4565237E+00 ( 12.423eV) - 0.4517857E+00 ( 12.294eV) - 0.4462305E+00 ( 12.143eV) - 0.4340207E+00 ( 11.810eV) - 0.4158921E+00 ( 11.317eV) - 0.4137679E+00 ( 11.259eV) - 0.3874437E+00 ( 10.543eV) - 0.3610619E+00 ( 9.825eV) - 0.3502396E+00 ( 9.531eV) - 0.3391930E+00 ( 9.230eV) - 0.3316446E+00 ( 9.025eV) - 0.3196049E+00 ( 8.697eV) - 0.3044453E+00 ( 8.284eV) - 0.3012858E+00 ( 8.198eV) - 0.2880590E+00 ( 7.839eV) - 0.2809500E+00 ( 7.645eV) - 0.2591533E+00 ( 7.052eV) - 0.2362289E+00 ( 6.428eV) - 0.2141877E+00 ( 5.828eV) - 0.2063449E+00 ( 5.615eV) - 0.1761302E+00 ( 4.793eV) - 0.1758819E+00 ( 4.786eV) - 0.1683664E+00 ( 4.582eV) - 0.1292956E+00 ( 3.518eV) - -0.6431964E-01 ( -1.750eV) - -0.7630241E-01 ( -2.076eV) - -0.1241346E+00 ( -3.378eV) - -0.1412040E+00 ( -3.842eV) - -0.1523041E+00 ( -4.144eV) - -0.1778299E+00 ( -4.839eV) - -0.1801279E+00 ( -4.902eV) - -0.2267945E+00 ( -6.171eV) - -0.2465437E+00 ( -6.709eV) - -0.2776980E+00 ( -7.557eV) - -0.3003221E+00 ( -8.172eV) - -0.4040035E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860358E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00240 0.00323 -0.00473 ) - 2 Si ( -0.00240 -0.00323 0.00473 ) - 3 Si ( 0.00256 -0.00186 -0.00282 ) - 4 Si ( -0.00256 0.00186 0.00282 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00115 0.00412 -0.00015 ) - 7 Mg ( -0.00115 -0.00412 0.00015 ) - 8 O ( 0.00197 -0.01614 -0.00972 ) - 9 O ( -0.00197 0.01614 0.00972 ) - 10 O ( -0.00492 0.00561 0.01589 ) - 11 O ( 0.00492 -0.00561 -0.01589 ) - 12 O ( -0.01064 0.00099 0.02539 ) - 13 O ( 0.01064 -0.00099 -0.02539 ) - 14 O ( -0.01628 -0.00538 0.00343 ) - 15 O ( 0.01628 0.00538 -0.00343 ) - 16 O ( -0.01321 0.00463 0.01605 ) - 17 O ( 0.01321 -0.00463 -0.01605 ) - 18 O ( 0.00247 -0.00280 0.00793 ) - 19 O ( -0.00247 0.00280 -0.00793 ) - 20 H ( -0.00318 -0.00227 -0.00061 ) - 21 H ( 0.00318 0.00227 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.685874E-01 - |F|/nion = 0.326607E-02 - max|Fatom|= 0.275467E-01 ( 1.417eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00838 0.01901 -0.00239 ) - ( 0.03074 -0.00710 -0.00174 ) - ( 0.00145 -0.00059 0.01998 ) - =================================================== - |S| = 0.42864E-01 - pressure = 0.709E-02 au - = 0.209E+01 Mbar - = 0.209E+03 GPa - = 0.206E+07 atm - - - dE/da = 0.00726 - dE/db = -0.00734 - dE/dc = 0.02003 - dE/dalpha = 0.02551 - dE/dbeta = -0.00213 - dE/dgamma = -0.20724 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223525E+00 - main loop : 0.562153E+01 - epilogue : 0.365920E-01 - total : 0.588165E+01 - cputime/step: 0.140538E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.335050E-01 0.837624E-02 - dot products : 0.333692E+00 0.834229E-01 - geodesic : 0.457196E-01 0.114299E-01 - ffm_dgemm : 0.138004E-01 0.345010E-02 - fmf_dgemm : 0.422187E-01 0.105547E-01 - m_diagonalize : 0.236511E-02 0.591278E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141940E-01 0.354850E-02 - local pseudopotentials : 0.489879E-02 0.122470E-02 - non-local pseudopotentials : 0.556002E+00 0.139000E+00 - hartree potentials : 0.671148E-03 0.167787E-03 - ion-ion interaction : 0.125498E+01 0.313746E+00 - structure factors : 0.327094E-01 0.817734E-02 - phase factors : 0.660419E-04 0.165105E-04 - masking and packing : 0.449595E-01 0.112399E-01 - queue fft : 0.183484E+00 0.458710E-01 - queue fft (serial) : 0.101474E+00 0.253684E-01 - queue fft (message passing): 0.676444E-01 0.169111E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:23 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 133 -208.88603577 -1.9D-05 0.25925 0.07765 0.00005 0.00032 9642.9 - ok ok - - Forcing step in negative mode 1 eval=-3.1D+00 grad= 8.3D-04 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.6D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99943501981748 47.99999999999999 5.6498018252426618E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.314 0.616 > - a2=< -0.160 11.094 0.109 > - a3=< -1.275 0.440 9.634 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.029 0.567 -0.022 > - b3=< -0.060 -0.007 0.645 > - lattice: a= 6.678 b= 11.095 c= 9.728 - alpha= 86.740 beta= 92.363 gamma= 93.464 - omega= 717.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63203061 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088299545E+03 -0.23883E-04 0.12859E-02 - 20 -0.2088300000E+03 -0.42050E-06 0.18964E-05 - 30 -0.2088300009E+03 -0.81712E-08 0.16034E-07 - 40 -0.2088300009E+03 -0.66996E-09 0.23918E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088300009E+03 ( -0.99443E+01/ion) - total orbital energy: 0.2309596618E+02 ( 0.48117E+00/electron) - hartree energy : 0.4535726623E+02 ( 0.94494E+00/electron) - exc-corr energy : -0.5278144454E+02 ( -0.10996E+01/electron) - ion-ion energy : -0.2020369482E+03 ( -0.96208E+01/ion) - - kinetic (planewave) : 0.1490941106E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1443362009E+03 ( -0.30070E+01/electron) - V_nl (planewave) : -0.4126784064E+01 ( -0.85975E-01/electron) - V_Coul (planewave) : 0.9071453246E+02 ( 0.18899E+01/electron) - V_xc. (planewave) : -0.6824969185E+02 ( -0.14219E+01/electron) - Virial Coefficient : -0.8450913581E+00 - - orbital energies: - 0.6102229E+00 ( 16.605eV) - 0.6008860E+00 ( 16.351eV) - 0.5985742E+00 ( 16.288eV) - 0.5686631E+00 ( 15.474eV) - 0.5624019E+00 ( 15.304eV) - 0.5530314E+00 ( 15.049eV) - 0.5273360E+00 ( 14.350eV) - 0.5129085E+00 ( 13.957eV) - 0.4944770E+00 ( 13.456eV) - 0.4889042E+00 ( 13.304eV) - 0.4738311E+00 ( 12.894eV) - 0.4660967E+00 ( 12.683eV) - 0.4573627E+00 ( 12.446eV) - 0.4531725E+00 ( 12.332eV) - 0.4452528E+00 ( 12.116eV) - 0.4355799E+00 ( 11.853eV) - 0.4160138E+00 ( 11.320eV) - 0.4155789E+00 ( 11.309eV) - 0.3879498E+00 ( 10.557eV) - 0.3619280E+00 ( 9.849eV) - 0.3505608E+00 ( 9.539eV) - 0.3404976E+00 ( 9.265eV) - 0.3327250E+00 ( 9.054eV) - 0.3205620E+00 ( 8.723eV) - 0.3063372E+00 ( 8.336eV) - 0.3021827E+00 ( 8.223eV) - 0.2870893E+00 ( 7.812eV) - 0.2815324E+00 ( 7.661eV) - 0.2588398E+00 ( 7.043eV) - 0.2369072E+00 ( 6.447eV) - 0.2146178E+00 ( 5.840eV) - 0.2065767E+00 ( 5.621eV) - 0.1766822E+00 ( 4.808eV) - 0.1765730E+00 ( 4.805eV) - 0.1683162E+00 ( 4.580eV) - 0.1305602E+00 ( 3.553eV) - -0.6502388E-01 ( -1.769eV) - -0.7622837E-01 ( -2.074eV) - -0.1239145E+00 ( -3.372eV) - -0.1412924E+00 ( -3.845eV) - -0.1529019E+00 ( -4.161eV) - -0.1771918E+00 ( -4.822eV) - -0.1809541E+00 ( -4.924eV) - -0.2271738E+00 ( -6.182eV) - -0.2461744E+00 ( -6.699eV) - -0.2775210E+00 ( -7.552eV) - -0.3003939E+00 ( -8.174eV) - -0.4039785E+00 ( -10.993eV) - - Total PSPW energy : -0.2088300009E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312153E+01 - main loop : 0.122694E+02 - epilogue : 0.353851E-01 - total : 0.154263E+02 - cputime/step: 0.147824E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103518E+00 0.124720E-02 - dot products : 0.221569E+01 0.266950E-01 - geodesic : 0.220545E+01 0.265716E-01 - ffm_dgemm : 0.464008E+00 0.559046E-02 - fmf_dgemm : 0.179295E+01 0.216018E-01 - m_diagonalize : 0.439599E-01 0.529637E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297933E+00 0.358955E-02 - local pseudopotentials : 0.581980E-03 0.701180E-05 - non-local pseudopotentials : 0.281034E+01 0.338595E-01 - hartree potentials : 0.112064E-01 0.135017E-03 - ion-ion interaction : 0.120640E+01 0.145350E-01 - structure factors : 0.926504E-01 0.111627E-02 - phase factors : 0.588894E-04 0.709511E-06 - masking and packing : 0.441797E+00 0.532286E-02 - queue fft : 0.395093E+01 0.476015E-01 - queue fft (serial) : 0.213885E+01 0.257693E-01 - queue fft (message passing): 0.151165E+01 0.182127E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:38 2011 <<< - Line search: - step= 1.00 grad=-2.8D-03 hess= 5.9D-02 energy= -208.830001 mode=bracket - new step= 0.02 predicted energy= -208.886069 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988349575821 48.00000000000000 1.1650424178810681E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.922 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192870 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755253E+03 -0.22304E-04 0.12789E-02 - 20 -0.2088755680E+03 -0.38575E-06 0.17997E-05 - 30 -0.2088755688E+03 -0.74883E-08 0.15570E-07 - 40 -0.2088755688E+03 -0.97801E-09 0.20037E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:31:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755688E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304799245E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544268955E+02 ( 0.94672E+00/electron) - exc-corr energy : -0.5276615125E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019449235E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490930378E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445215080E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178713382E+01 ( -0.87057E-01/electron) - V_Coul (planewave) : 0.9088537910E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823020305E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454120139E+00 - - orbital energies: - 0.6085382E+00 ( 16.559eV) - 0.6014257E+00 ( 16.366eV) - 0.5983374E+00 ( 16.282eV) - 0.5673354E+00 ( 15.438eV) - 0.5615774E+00 ( 15.281eV) - 0.5515431E+00 ( 15.008eV) - 0.5255934E+00 ( 14.302eV) - 0.5114981E+00 ( 13.919eV) - 0.4931894E+00 ( 13.420eV) - 0.4885540E+00 ( 13.294eV) - 0.4747381E+00 ( 12.918eV) - 0.4652224E+00 ( 12.659eV) - 0.4565087E+00 ( 12.422eV) - 0.4519079E+00 ( 12.297eV) - 0.4461554E+00 ( 12.141eV) - 0.4341087E+00 ( 11.813eV) - 0.4158889E+00 ( 11.317eV) - 0.4138753E+00 ( 11.262eV) - 0.3873671E+00 ( 10.541eV) - 0.3610473E+00 ( 9.825eV) - 0.3502958E+00 ( 9.532eV) - 0.3391777E+00 ( 9.230eV) - 0.3316267E+00 ( 9.024eV) - 0.3196510E+00 ( 8.698eV) - 0.3045899E+00 ( 8.288eV) - 0.3014271E+00 ( 8.202eV) - 0.2880120E+00 ( 7.837eV) - 0.2809549E+00 ( 7.645eV) - 0.2591314E+00 ( 7.051eV) - 0.2362313E+00 ( 6.428eV) - 0.2142277E+00 ( 5.829eV) - 0.2063991E+00 ( 5.616eV) - 0.1761643E+00 ( 4.794eV) - 0.1758757E+00 ( 4.786eV) - 0.1685579E+00 ( 4.587eV) - 0.1295451E+00 ( 3.525eV) - -0.6441394E-01 ( -1.753eV) - -0.7634734E-01 ( -2.078eV) - -0.1241878E+00 ( -3.379eV) - -0.1412885E+00 ( -3.845eV) - -0.1523994E+00 ( -4.147eV) - -0.1778515E+00 ( -4.840eV) - -0.1801977E+00 ( -4.903eV) - -0.2268980E+00 ( -6.174eV) - -0.2465786E+00 ( -6.710eV) - -0.2777121E+00 ( -7.557eV) - -0.3003794E+00 ( -8.174eV) - -0.4040288E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755688E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312040E+01 - main loop : 0.120347E+02 - epilogue : 0.409570E-01 - total : 0.151960E+02 - cputime/step: 0.152338E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.983555E-01 0.124501E-02 - dot products : 0.222847E+01 0.282085E-01 - geodesic : 0.217335E+01 0.275108E-01 - ffm_dgemm : 0.442357E+00 0.559945E-02 - fmf_dgemm : 0.174538E+01 0.220934E-01 - m_diagonalize : 0.414057E-01 0.524123E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282964E+00 0.358182E-02 - local pseudopotentials : 0.668049E-03 0.845631E-05 - non-local pseudopotentials : 0.287706E+01 0.364184E-01 - hartree potentials : 0.113041E-01 0.143090E-03 - ion-ion interaction : 0.120367E+01 0.152363E-01 - structure factors : 0.942471E-01 0.119300E-02 - phase factors : 0.560284E-04 0.709220E-06 - masking and packing : 0.400065E+00 0.506412E-02 - queue fft : 0.374526E+01 0.474083E-01 - queue fft (serial) : 0.203407E+01 0.257477E-01 - queue fft (message passing): 0.142141E+01 0.179926E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:31:53 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:31:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.248 gamma= 92.912 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192737 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:31:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860520E+03 -0.19929E-06 0.14417E-04 - 20 -0.2088860525E+03 -0.49241E-08 0.13766E-07 - 30 -0.2088860525E+03 -0.71407E-09 0.88072E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860525E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304492895E+02 ( 0.48010E+00/electron) - hartree energy : 0.4545233342E+02 ( 0.94692E+00/electron) - exc-corr energy : -0.5276771228E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019432282E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491155261E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445513534E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191618085E+01 ( -0.87325E-01/electron) - V_Coul (planewave) : 0.9090466685E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823229249E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454558720E+00 - - orbital energies: - 0.6077907E+00 ( 16.539eV) - 0.6014597E+00 ( 16.367eV) - 0.5983807E+00 ( 16.283eV) - 0.5672782E+00 ( 15.437eV) - 0.5614899E+00 ( 15.279eV) - 0.5513499E+00 ( 15.003eV) - 0.5253164E+00 ( 14.295eV) - 0.5115240E+00 ( 13.919eV) - 0.4933688E+00 ( 13.425eV) - 0.4887307E+00 ( 13.299eV) - 0.4746852E+00 ( 12.917eV) - 0.4648510E+00 ( 12.649eV) - 0.4565268E+00 ( 12.423eV) - 0.4517929E+00 ( 12.294eV) - 0.4462234E+00 ( 12.142eV) - 0.4340265E+00 ( 11.811eV) - 0.4158924E+00 ( 11.317eV) - 0.4137786E+00 ( 11.260eV) - 0.3874485E+00 ( 10.543eV) - 0.3610645E+00 ( 9.825eV) - 0.3502422E+00 ( 9.531eV) - 0.3391976E+00 ( 9.230eV) - 0.3316490E+00 ( 9.025eV) - 0.3196106E+00 ( 8.697eV) - 0.3044529E+00 ( 8.285eV) - 0.3012881E+00 ( 8.199eV) - 0.2880522E+00 ( 7.838eV) - 0.2809539E+00 ( 7.645eV) - 0.2591512E+00 ( 7.052eV) - 0.2362331E+00 ( 6.428eV) - 0.2141897E+00 ( 5.828eV) - 0.2063456E+00 ( 5.615eV) - 0.1761289E+00 ( 4.793eV) - 0.1758868E+00 ( 4.786eV) - 0.1683645E+00 ( 4.581eV) - 0.1292995E+00 ( 3.518eV) - -0.6432004E-01 ( -1.750eV) - -0.7629906E-01 ( -2.076eV) - -0.1241301E+00 ( -3.378eV) - -0.1412022E+00 ( -3.842eV) - -0.1523057E+00 ( -4.144eV) - -0.1778234E+00 ( -4.839eV) - -0.1801297E+00 ( -4.902eV) - -0.2267940E+00 ( -6.171eV) - -0.2465392E+00 ( -6.709eV) - -0.2776949E+00 ( -7.557eV) - -0.3003206E+00 ( -8.172eV) - -0.4040014E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860525E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310933E+01 - main loop : 0.901133E+01 - epilogue : 0.369320E-01 - total : 0.121576E+02 - cputime/step: 0.152734E+00 ( 59 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.729787E-01 0.123693E-02 - dot products : 0.166069E+01 0.281472E-01 - geodesic : 0.158626E+01 0.268857E-01 - ffm_dgemm : 0.310351E+00 0.526018E-02 - fmf_dgemm : 0.128107E+01 0.217130E-01 - m_diagonalize : 0.293744E-01 0.497871E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.210661E+00 0.357052E-02 - local pseudopotentials : 0.648975E-03 0.109996E-04 - non-local pseudopotentials : 0.223294E+01 0.378464E-01 - hartree potentials : 0.859094E-02 0.145609E-03 - ion-ion interaction : 0.897607E+00 0.152137E-01 - structure factors : 0.711477E-01 0.120589E-02 - phase factors : 0.660419E-04 0.111936E-05 - masking and packing : 0.287699E+00 0.487625E-02 - queue fft : 0.275080E+01 0.466237E-01 - queue fft (serial) : 0.150724E+01 0.255465E-01 - queue fft (message passing): 0.102887E+01 0.174385E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:06 2011 <<< -warning: line search wanted E= -208.886069 found E= -208.875569 Backtracked to alpha= 0.01 - - -------- - Step 134 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18270838 5.14883507 3.34684963 - 2 Si 14.0000 4.04801211 6.09770650 7.04536255 - 3 Si 14.0000 1.11748412 9.96531989 4.31822723 - 4 Si 14.0000 4.11323637 1.28122167 6.07398496 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75453308 8.10888480 8.86788224 - 7 Mg 12.0000 4.47618741 3.13765677 1.52432995 - 8 O 8.0000 0.57783928 8.39618353 1.83887164 - 9 O 8.0000 4.65288121 2.85035804 8.55334055 - 10 O 8.0000 3.49548079 6.96621561 4.08858570 - 11 O 8.0000 1.73523970 4.28032596 6.30362649 - 12 O 8.0000 1.58087753 4.52267762 0.51331250 - 13 O 8.0000 3.64984296 6.72386395 9.87889969 - 14 O 8.0000 1.83867347 1.46078402 2.56716062 - 15 O 8.0000 3.39204702 9.78575755 7.82505157 - 16 O 8.0000 4.73815763 10.59752300 3.77238535 - 17 O 8.0000 0.49256285 0.64901857 6.61982684 - 18 O 8.0000 -0.00806209 7.59469413 5.80620046 - 19 O 8.0000 5.23878258 3.65184744 4.58601172 - 20 H 1.0000 4.87036353 7.42118893 2.64238817 - 21 H 1.0000 0.36035696 3.82535263 7.74982402 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.248 gamma= 92.912 - omega= 719.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:06 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.248 gamma= 92.912 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192737 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860525E+03 -0.28034E-09 0.23047E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860525E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304492952E+02 ( 0.48010E+00/electron) - hartree energy : 0.4545233406E+02 ( 0.94692E+00/electron) - exc-corr energy : -0.5276771250E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019432282E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491155267E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445513545E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191617969E+01 ( -0.87325E-01/electron) - V_Coul (planewave) : 0.9090466812E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823229277E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454558688E+00 - - orbital energies: - 0.6077908E+00 ( 16.539eV) - 0.6014597E+00 ( 16.367eV) - 0.5983807E+00 ( 16.283eV) - 0.5672783E+00 ( 15.437eV) - 0.5614899E+00 ( 15.279eV) - 0.5513499E+00 ( 15.003eV) - 0.5253165E+00 ( 14.295eV) - 0.5115240E+00 ( 13.919eV) - 0.4933688E+00 ( 13.425eV) - 0.4887307E+00 ( 13.299eV) - 0.4746852E+00 ( 12.917eV) - 0.4648510E+00 ( 12.649eV) - 0.4565268E+00 ( 12.423eV) - 0.4517929E+00 ( 12.294eV) - 0.4462234E+00 ( 12.142eV) - 0.4340265E+00 ( 11.811eV) - 0.4158925E+00 ( 11.317eV) - 0.4137786E+00 ( 11.260eV) - 0.3874485E+00 ( 10.543eV) - 0.3610645E+00 ( 9.825eV) - 0.3502422E+00 ( 9.531eV) - 0.3391976E+00 ( 9.230eV) - 0.3316491E+00 ( 9.025eV) - 0.3196106E+00 ( 8.697eV) - 0.3044529E+00 ( 8.285eV) - 0.3012881E+00 ( 8.199eV) - 0.2880522E+00 ( 7.838eV) - 0.2809539E+00 ( 7.645eV) - 0.2591512E+00 ( 7.052eV) - 0.2362331E+00 ( 6.428eV) - 0.2141896E+00 ( 5.828eV) - 0.2063456E+00 ( 5.615eV) - 0.1761289E+00 ( 4.793eV) - 0.1758868E+00 ( 4.786eV) - 0.1683645E+00 ( 4.581eV) - 0.1292995E+00 ( 3.518eV) - -0.6432001E-01 ( -1.750eV) - -0.7629905E-01 ( -2.076eV) - -0.1241301E+00 ( -3.378eV) - -0.1412022E+00 ( -3.842eV) - -0.1523057E+00 ( -4.144eV) - -0.1778234E+00 ( -4.839eV) - -0.1801297E+00 ( -4.902eV) - -0.2267940E+00 ( -6.171eV) - -0.2465392E+00 ( -6.709eV) - -0.2776949E+00 ( -7.557eV) - -0.3003207E+00 ( -8.172eV) - -0.4040014E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860525E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00240 0.00323 -0.00473 ) - 2 Si ( -0.00240 -0.00323 0.00473 ) - 3 Si ( 0.00256 -0.00185 -0.00281 ) - 4 Si ( -0.00256 0.00185 0.00281 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00116 0.00412 -0.00013 ) - 7 Mg ( -0.00116 -0.00412 0.00013 ) - 8 O ( 0.00197 -0.01612 -0.00972 ) - 9 O ( -0.00197 0.01612 0.00972 ) - 10 O ( -0.00491 0.00560 0.01589 ) - 11 O ( 0.00491 -0.00560 -0.01589 ) - 12 O ( -0.01064 0.00099 0.02539 ) - 13 O ( 0.01064 -0.00099 -0.02539 ) - 14 O ( -0.01627 -0.00537 0.00344 ) - 15 O ( 0.01627 0.00537 -0.00344 ) - 16 O ( -0.01322 0.00462 0.01604 ) - 17 O ( 0.01322 -0.00462 -0.01604 ) - 18 O ( 0.00248 -0.00281 0.00793 ) - 19 O ( -0.00248 0.00281 -0.00793 ) - 20 H ( -0.00318 -0.00227 -0.00061 ) - 21 H ( 0.00318 0.00227 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.685700E-01 - |F|/nion = 0.326524E-02 - max|Fatom|= 0.275506E-01 ( 1.417eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00835 0.01892 -0.00240 ) - ( 0.03059 -0.00710 -0.00174 ) - ( 0.00142 -0.00060 0.01991 ) - =================================================== - |S| = 0.42672E-01 - pressure = 0.705E-02 au - = 0.207E+01 Mbar - = 0.207E+03 GPa - = 0.205E+07 atm - - - dE/da = 0.00723 - dE/db = -0.00734 - dE/dc = 0.01995 - dE/dalpha = 0.02550 - dE/dbeta = -0.00197 - dE/dgamma = -0.20623 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225502E+00 - main loop : 0.568984E+01 - epilogue : 0.402172E-01 - total : 0.595556E+01 - cputime/step: 0.142246E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.359075E-01 0.897688E-02 - dot products : 0.325717E+00 0.814293E-01 - geodesic : 0.444200E-01 0.111050E-01 - ffm_dgemm : 0.139110E-01 0.347775E-02 - fmf_dgemm : 0.412347E-01 0.103087E-01 - m_diagonalize : 0.234818E-02 0.587046E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141754E-01 0.354385E-02 - local pseudopotentials : 0.487471E-02 0.121868E-02 - non-local pseudopotentials : 0.543460E+00 0.135865E+00 - hartree potentials : 0.617027E-03 0.154257E-03 - ion-ion interaction : 0.126662E+01 0.316655E+00 - structure factors : 0.330756E-01 0.826889E-02 - phase factors : 0.770092E-04 0.192523E-04 - masking and packing : 0.472579E-01 0.118145E-01 - queue fft : 0.183483E+00 0.458707E-01 - queue fft (serial) : 0.101191E+00 0.252978E-01 - queue fft (message passing): 0.676243E-01 0.169061E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 134 -208.88605250 -1.7D-05 0.25928 0.07763 0.00005 0.00030 9691.7 - ok ok - - Forcing step in negative mode 1 eval=-3.4D+00 grad= 8.4D-04 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.6D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99939106470232 48.00000000000000 6.0893529768435428E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.319 0.616 > - a2=< -0.161 11.094 0.109 > - a3=< -1.275 0.440 9.632 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.029 0.567 -0.022 > - b3=< -0.060 -0.007 0.645 > - lattice: a= 6.678 b= 11.096 c= 9.726 - alpha= 86.739 beta= 92.367 gamma= 93.515 - omega= 717.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63208619 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088321835E+03 -0.28305E-04 0.14931E-02 - 20 -0.2088322374E+03 -0.48959E-06 0.22266E-05 - 30 -0.2088322385E+03 -0.95656E-08 0.18129E-07 - 40 -0.2088322385E+03 -0.77402E-09 0.27916E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088322385E+03 ( -0.99444E+01/ion) - total orbital energy: 0.2310068526E+02 ( 0.48126E+00/electron) - hartree energy : 0.4535386162E+02 ( 0.94487E+00/electron) - exc-corr energy : -0.5278436349E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2020481802E+03 ( -0.96213E+01/ion) - - kinetic (planewave) : 0.1491115692E+03 ( 0.31065E+01/electron) - V_local (planewave) : -0.1443341373E+03 ( -0.30070E+01/electron) - V_nl (planewave) : -0.4130988279E+01 ( -0.86062E-01/electron) - V_Coul (planewave) : 0.9070772324E+02 ( 0.18897E+01/electron) - V_xc. (planewave) : -0.6825348159E+02 ( -0.14219E+01/electron) - Virial Coefficient : -0.8450778475E+00 - - orbital energies: - 0.6105328E+00 ( 16.614eV) - 0.6006450E+00 ( 16.345eV) - 0.5983282E+00 ( 16.281eV) - 0.5688763E+00 ( 15.480eV) - 0.5625102E+00 ( 15.307eV) - 0.5532710E+00 ( 15.055eV) - 0.5276963E+00 ( 14.359eV) - 0.5130492E+00 ( 13.961eV) - 0.4943667E+00 ( 13.453eV) - 0.4887985E+00 ( 13.301eV) - 0.4737341E+00 ( 12.891eV) - 0.4662548E+00 ( 12.688eV) - 0.4574541E+00 ( 12.448eV) - 0.4532051E+00 ( 12.332eV) - 0.4451483E+00 ( 12.113eV) - 0.4357692E+00 ( 11.858eV) - 0.4159785E+00 ( 11.319eV) - 0.4156677E+00 ( 11.311eV) - 0.3879391E+00 ( 10.556eV) - 0.3617430E+00 ( 9.844eV) - 0.3506929E+00 ( 9.543eV) - 0.3404723E+00 ( 9.265eV) - 0.3326993E+00 ( 9.053eV) - 0.3207763E+00 ( 8.729eV) - 0.3065641E+00 ( 8.342eV) - 0.3023300E+00 ( 8.227eV) - 0.2869309E+00 ( 7.808eV) - 0.2816651E+00 ( 7.665eV) - 0.2589083E+00 ( 7.045eV) - 0.2369204E+00 ( 6.447eV) - 0.2146287E+00 ( 5.840eV) - 0.2065825E+00 ( 5.621eV) - 0.1768489E+00 ( 4.812eV) - 0.1765517E+00 ( 4.804eV) - 0.1682601E+00 ( 4.579eV) - 0.1306542E+00 ( 3.555eV) - -0.6507995E-01 ( -1.771eV) - -0.7620271E-01 ( -2.074eV) - -0.1239573E+00 ( -3.373eV) - -0.1412100E+00 ( -3.843eV) - -0.1528872E+00 ( -4.160eV) - -0.1770084E+00 ( -4.817eV) - -0.1808847E+00 ( -4.922eV) - -0.2271795E+00 ( -6.182eV) - -0.2460261E+00 ( -6.695eV) - -0.2775047E+00 ( -7.551eV) - -0.3003019E+00 ( -8.172eV) - -0.4038688E+00 ( -10.990eV) - - Total PSPW energy : -0.2088322385E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316940E+01 - main loop : 0.121053E+02 - epilogue : 0.399950E-01 - total : 0.153147E+02 - cputime/step: 0.149449E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.998681E-01 0.123294E-02 - dot products : 0.225532E+01 0.278434E-01 - geodesic : 0.217233E+01 0.268189E-01 - ffm_dgemm : 0.446388E+00 0.551096E-02 - fmf_dgemm : 0.173902E+01 0.214694E-01 - m_diagonalize : 0.428455E-01 0.528957E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290462E+00 0.358595E-02 - local pseudopotentials : 0.732183E-03 0.903930E-05 - non-local pseudopotentials : 0.288501E+01 0.356175E-01 - hartree potentials : 0.119057E-01 0.146984E-03 - ion-ion interaction : 0.119481E+01 0.147508E-01 - structure factors : 0.954428E-01 0.117831E-02 - phase factors : 0.560284E-04 0.691708E-06 - masking and packing : 0.405143E+00 0.500176E-02 - queue fft : 0.376169E+01 0.464406E-01 - queue fft (serial) : 0.206437E+01 0.254861E-01 - queue fft (message passing): 0.140461E+01 0.173409E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:27 2011 <<< - Line search: - step= 1.00 grad=-3.0D-03 hess= 5.7D-02 energy= -208.832238 mode=bracket - new step= 0.03 predicted energy= -208.886093 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983632615954 47.99999999999999 1.6367384046134248E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.080 0.108 > - a3=< -1.276 0.432 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.751 - alpha= 86.815 beta= 92.251 gamma= 92.928 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193066 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755489E+03 -0.26336E-04 0.14752E-02 - 20 -0.2088755991E+03 -0.44361E-06 0.20995E-05 - 30 -0.2088756000E+03 -0.87201E-08 0.17406E-07 - 40 -0.2088756000E+03 -0.68060E-09 0.26972E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088756000E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304850328E+02 ( 0.48018E+00/electron) - hartree energy : 0.4544220413E+02 ( 0.94671E+00/electron) - exc-corr energy : -0.5276643913E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019460365E+03 ( -0.96165E+01/ion) - - kinetic (planewave) : 0.1490944832E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445208821E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178929632E+01 ( -0.87061E-01/electron) - V_Coul (planewave) : 0.9088440826E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823057644E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454100863E+00 - - orbital energies: - 0.6085457E+00 ( 16.560eV) - 0.6014247E+00 ( 16.366eV) - 0.5983408E+00 ( 16.282eV) - 0.5673447E+00 ( 15.438eV) - 0.5615870E+00 ( 15.282eV) - 0.5515437E+00 ( 15.008eV) - 0.5256147E+00 ( 14.303eV) - 0.5115054E+00 ( 13.919eV) - 0.4932033E+00 ( 13.421eV) - 0.4885590E+00 ( 13.294eV) - 0.4747299E+00 ( 12.918eV) - 0.4652286E+00 ( 12.660eV) - 0.4565155E+00 ( 12.423eV) - 0.4519221E+00 ( 12.298eV) - 0.4461427E+00 ( 12.140eV) - 0.4341203E+00 ( 11.813eV) - 0.4158896E+00 ( 11.317eV) - 0.4138956E+00 ( 11.263eV) - 0.3873769E+00 ( 10.541eV) - 0.3610525E+00 ( 9.825eV) - 0.3503018E+00 ( 9.532eV) - 0.3391865E+00 ( 9.230eV) - 0.3316357E+00 ( 9.024eV) - 0.3196622E+00 ( 8.699eV) - 0.3046041E+00 ( 8.289eV) - 0.3014319E+00 ( 8.202eV) - 0.2879999E+00 ( 7.837eV) - 0.2809631E+00 ( 7.645eV) - 0.2591281E+00 ( 7.051eV) - 0.2362392E+00 ( 6.428eV) - 0.2142317E+00 ( 5.830eV) - 0.2064010E+00 ( 5.617eV) - 0.1761627E+00 ( 4.794eV) - 0.1758852E+00 ( 4.786eV) - 0.1685547E+00 ( 4.587eV) - 0.1295524E+00 ( 3.525eV) - -0.6441405E-01 ( -1.753eV) - -0.7634060E-01 ( -2.077eV) - -0.1241794E+00 ( -3.379eV) - -0.1412842E+00 ( -3.845eV) - -0.1524017E+00 ( -4.147eV) - -0.1778386E+00 ( -4.839eV) - -0.1802001E+00 ( -4.904eV) - -0.2268963E+00 ( -6.174eV) - -0.2465701E+00 ( -6.710eV) - -0.2777058E+00 ( -7.557eV) - -0.3003761E+00 ( -8.174eV) - -0.4040245E+00 ( -10.994eV) - - Total PSPW energy : -0.2088756000E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311776E+01 - main loop : 0.121584E+02 - epilogue : 0.369470E-01 - total : 0.153131E+02 - cputime/step: 0.151980E+00 ( 80 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100414E+00 0.125517E-02 - dot products : 0.224389E+01 0.280486E-01 - geodesic : 0.219943E+01 0.274929E-01 - ffm_dgemm : 0.458929E+00 0.573661E-02 - fmf_dgemm : 0.179459E+01 0.224324E-01 - m_diagonalize : 0.427625E-01 0.534531E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.286677E+00 0.358346E-02 - local pseudopotentials : 0.661850E-03 0.827312E-05 - non-local pseudopotentials : 0.290108E+01 0.362635E-01 - hartree potentials : 0.116122E-01 0.145152E-03 - ion-ion interaction : 0.119764E+01 0.149705E-01 - structure factors : 0.939717E-01 0.117465E-02 - phase factors : 0.610352E-04 0.762939E-06 - masking and packing : 0.406028E+00 0.507535E-02 - queue fft : 0.379889E+01 0.474862E-01 - queue fft (serial) : 0.206159E+01 0.257699E-01 - queue fft (message passing): 0.144341E+01 0.180427E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.249 gamma= 92.916 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192819 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860721E+03 -0.20549E-06 0.14532E-04 - 20 -0.2088860726E+03 -0.51064E-08 0.14244E-07 - 30 -0.2088860726E+03 -0.75140E-09 0.90994E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860726E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304523896E+02 ( 0.48011E+00/electron) - hartree energy : 0.4545201601E+02 ( 0.94692E+00/electron) - exc-corr energy : -0.5276789616E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019439304E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1491164488E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445509557E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191755193E+01 ( -0.87328E-01/electron) - V_Coul (planewave) : 0.9090403201E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823253097E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454547493E+00 - - orbital energies: - 0.6077952E+00 ( 16.539eV) - 0.6014587E+00 ( 16.367eV) - 0.5983826E+00 ( 16.283eV) - 0.5672837E+00 ( 15.437eV) - 0.5614959E+00 ( 15.279eV) - 0.5513502E+00 ( 15.003eV) - 0.5253301E+00 ( 14.295eV) - 0.5115284E+00 ( 13.920eV) - 0.4933776E+00 ( 13.426eV) - 0.4887335E+00 ( 13.299eV) - 0.4746796E+00 ( 12.917eV) - 0.4648548E+00 ( 12.649eV) - 0.4565310E+00 ( 12.423eV) - 0.4518017E+00 ( 12.294eV) - 0.4462148E+00 ( 12.142eV) - 0.4340337E+00 ( 11.811eV) - 0.4158929E+00 ( 11.317eV) - 0.4137917E+00 ( 11.260eV) - 0.3874546E+00 ( 10.543eV) - 0.3610678E+00 ( 9.825eV) - 0.3502457E+00 ( 9.531eV) - 0.3392032E+00 ( 9.230eV) - 0.3316547E+00 ( 9.025eV) - 0.3196178E+00 ( 8.697eV) - 0.3044622E+00 ( 8.285eV) - 0.3012910E+00 ( 8.199eV) - 0.2880440E+00 ( 7.838eV) - 0.2809590E+00 ( 7.645eV) - 0.2591488E+00 ( 7.052eV) - 0.2362382E+00 ( 6.428eV) - 0.2141921E+00 ( 5.829eV) - 0.2063465E+00 ( 5.615eV) - 0.1761276E+00 ( 4.793eV) - 0.1758928E+00 ( 4.786eV) - 0.1683622E+00 ( 4.581eV) - 0.1293042E+00 ( 3.519eV) - -0.6432035E-01 ( -1.750eV) - -0.7629484E-01 ( -2.076eV) - -0.1241246E+00 ( -3.378eV) - -0.1411998E+00 ( -3.842eV) - -0.1523076E+00 ( -4.145eV) - -0.1778152E+00 ( -4.839eV) - -0.1801316E+00 ( -4.902eV) - -0.2267931E+00 ( -6.171eV) - -0.2465338E+00 ( -6.709eV) - -0.2776910E+00 ( -7.556eV) - -0.3003188E+00 ( -8.172eV) - -0.4039988E+00 ( -10.993eV) - - Total PSPW energy : -0.2088860726E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311404E+01 - main loop : 0.882494E+01 - epilogue : 0.371702E-01 - total : 0.119761E+02 - cputime/step: 0.154823E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.722511E-01 0.126756E-02 - dot products : 0.160502E+01 0.281583E-01 - geodesic : 0.159997E+01 0.280697E-01 - ffm_dgemm : 0.320382E+00 0.562073E-02 - fmf_dgemm : 0.127715E+01 0.224061E-01 - m_diagonalize : 0.301917E-01 0.529678E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.204667E+00 0.359065E-02 - local pseudopotentials : 0.786066E-03 0.137906E-04 - non-local pseudopotentials : 0.211374E+01 0.370832E-01 - hartree potentials : 0.781727E-02 0.137145E-03 - ion-ion interaction : 0.900133E+00 0.157918E-01 - structure factors : 0.693085E-01 0.121594E-02 - phase factors : 0.619888E-04 0.108752E-05 - masking and packing : 0.298591E+00 0.523845E-02 - queue fft : 0.270736E+01 0.474976E-01 - queue fft (serial) : 0.146710E+01 0.257386E-01 - queue fft (message passing): 0.103570E+01 0.181701E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:32:54 2011 <<< -warning: line search wanted E= -208.886093 found E= -208.875600 Backtracked to alpha= 0.01 - - -------- - Step 135 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18263666 5.14880788 3.34676828 - 2 Si 14.0000 4.04791968 6.09752795 7.04520420 - 3 Si 14.0000 1.11732677 9.96533254 4.31814261 - 4 Si 14.0000 4.11322956 1.28100330 6.07382987 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75441487 8.10891747 8.86771039 - 7 Mg 12.0000 4.47614146 3.13741837 1.52426209 - 8 O 8.0000 0.57770527 8.39621496 1.83883243 - 9 O 8.0000 4.65285106 2.85012088 8.55314005 - 10 O 8.0000 3.49536758 6.96607645 4.08848087 - 11 O 8.0000 1.73518875 4.28025939 6.30349161 - 12 O 8.0000 1.58081094 4.52263284 0.51329390 - 13 O 8.0000 3.64974539 6.72370299 9.87867858 - 14 O 8.0000 1.83864533 1.46068318 2.56709293 - 15 O 8.0000 3.39191100 9.78565266 7.82487955 - 16 O 8.0000 4.73798715 10.59735567 3.77227040 - 17 O 8.0000 0.49256919 0.64898017 6.61970208 - 18 O 8.0000 -0.00816853 7.59475134 5.80609635 - 19 O 8.0000 5.23872486 3.65158449 4.58587614 - 20 H 1.0000 4.87021742 7.42095957 2.64229072 - 21 H 1.0000 0.36033892 3.82537627 7.74968176 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.249 gamma= 92.916 - omega= 719.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:32:54 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.249 gamma= 92.916 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192819 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:32:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860726E+03 -0.29937E-09 0.23886E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:32:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860726E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304523949E+02 ( 0.48011E+00/electron) - hartree energy : 0.4545201660E+02 ( 0.94692E+00/electron) - exc-corr energy : -0.5276789636E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019439304E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1491164492E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445509567E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191755023E+01 ( -0.87328E-01/electron) - V_Coul (planewave) : 0.9090403319E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823253123E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454547462E+00 - - orbital energies: - 0.6077953E+00 ( 16.539eV) - 0.6014587E+00 ( 16.367eV) - 0.5983826E+00 ( 16.283eV) - 0.5672837E+00 ( 15.437eV) - 0.5614960E+00 ( 15.279eV) - 0.5513502E+00 ( 15.003eV) - 0.5253301E+00 ( 14.295eV) - 0.5115284E+00 ( 13.920eV) - 0.4933776E+00 ( 13.426eV) - 0.4887336E+00 ( 13.299eV) - 0.4746796E+00 ( 12.917eV) - 0.4648548E+00 ( 12.649eV) - 0.4565310E+00 ( 12.423eV) - 0.4518017E+00 ( 12.294eV) - 0.4462148E+00 ( 12.142eV) - 0.4340338E+00 ( 11.811eV) - 0.4158929E+00 ( 11.317eV) - 0.4137917E+00 ( 11.260eV) - 0.3874546E+00 ( 10.543eV) - 0.3610678E+00 ( 9.825eV) - 0.3502458E+00 ( 9.531eV) - 0.3392032E+00 ( 9.230eV) - 0.3316547E+00 ( 9.025eV) - 0.3196178E+00 ( 8.697eV) - 0.3044622E+00 ( 8.285eV) - 0.3012910E+00 ( 8.199eV) - 0.2880440E+00 ( 7.838eV) - 0.2809590E+00 ( 7.645eV) - 0.2591488E+00 ( 7.052eV) - 0.2362382E+00 ( 6.428eV) - 0.2141921E+00 ( 5.829eV) - 0.2063465E+00 ( 5.615eV) - 0.1761276E+00 ( 4.793eV) - 0.1758928E+00 ( 4.786eV) - 0.1683622E+00 ( 4.581eV) - 0.1293042E+00 ( 3.519eV) - -0.6432033E-01 ( -1.750eV) - -0.7629483E-01 ( -2.076eV) - -0.1241246E+00 ( -3.378eV) - -0.1411998E+00 ( -3.842eV) - -0.1523076E+00 ( -4.145eV) - -0.1778152E+00 ( -4.839eV) - -0.1801316E+00 ( -4.902eV) - -0.2267931E+00 ( -6.171eV) - -0.2465338E+00 ( -6.709eV) - -0.2776910E+00 ( -7.556eV) - -0.3003188E+00 ( -8.172eV) - -0.4039988E+00 ( -10.993eV) - - Total PSPW energy : -0.2088860726E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00241 0.00323 -0.00472 ) - 2 Si ( -0.00241 -0.00323 0.00472 ) - 3 Si ( 0.00255 -0.00183 -0.00281 ) - 4 Si ( -0.00255 0.00183 0.00281 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00117 0.00411 -0.00011 ) - 7 Mg ( -0.00117 -0.00411 0.00011 ) - 8 O ( 0.00198 -0.01610 -0.00971 ) - 9 O ( -0.00198 0.01610 0.00971 ) - 10 O ( -0.00489 0.00559 0.01589 ) - 11 O ( 0.00489 -0.00559 -0.01589 ) - 12 O ( -0.01064 0.00099 0.02540 ) - 13 O ( 0.01064 -0.00099 -0.02540 ) - 14 O ( -0.01626 -0.00536 0.00345 ) - 15 O ( 0.01626 0.00536 -0.00345 ) - 16 O ( -0.01323 0.00460 0.01602 ) - 17 O ( 0.01323 -0.00460 -0.01602 ) - 18 O ( 0.00250 -0.00283 0.00793 ) - 19 O ( -0.00250 0.00283 -0.00793 ) - 20 H ( -0.00318 -0.00227 -0.00061 ) - 21 H ( 0.00318 0.00227 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.685488E-01 - |F|/nion = 0.326423E-02 - max|Fatom|= 0.275553E-01 ( 1.417eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00831 0.01881 -0.00240 ) - ( 0.03040 -0.00711 -0.00174 ) - ( 0.00139 -0.00061 0.01981 ) - =================================================== - |S| = 0.42440E-01 - pressure = 0.700E-02 au - = 0.206E+01 Mbar - = 0.206E+03 GPa - = 0.203E+07 atm - - - dE/da = 0.00719 - dE/db = -0.00734 - dE/dc = 0.01986 - dE/dalpha = 0.02549 - dE/dbeta = -0.00179 - dE/dgamma = -0.20501 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223306E+00 - main loop : 0.562403E+01 - epilogue : 0.363979E-01 - total : 0.588374E+01 - cputime/step: 0.140601E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.341008E-01 0.852519E-02 - dot products : 0.344131E+00 0.860327E-01 - geodesic : 0.455017E-01 0.113754E-01 - ffm_dgemm : 0.144432E-01 0.361079E-02 - fmf_dgemm : 0.422044E-01 0.105511E-01 - m_diagonalize : 0.241303E-02 0.603259E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142362E-01 0.355905E-02 - local pseudopotentials : 0.505686E-02 0.126421E-02 - non-local pseudopotentials : 0.557461E+00 0.139365E+00 - hartree potentials : 0.610352E-03 0.152588E-03 - ion-ion interaction : 0.125319E+01 0.313297E+00 - structure factors : 0.329750E-01 0.824374E-02 - phase factors : 0.638962E-04 0.159740E-04 - masking and packing : 0.449934E-01 0.112484E-01 - queue fft : 0.185641E+00 0.464103E-01 - queue fft (serial) : 0.102016E+00 0.255039E-01 - queue fft (message passing): 0.689535E-01 0.172384E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:00 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 135 -208.88607261 -2.0D-05 0.25932 0.07759 0.00005 0.00037 9740.2 - ok ok - - Forcing step in negative mode 1 eval=-3.7D+00 grad= 8.2D-04 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.8D-01 grad=-1.7D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99939123486556 48.00000000000000 6.0876513444441116E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.323 0.616 > - a2=< -0.161 11.095 0.109 > - a3=< -1.275 0.441 9.630 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.030 0.567 -0.022 > - b3=< -0.060 -0.007 0.645 > - lattice: a= 6.678 b= 11.097 c= 9.724 - alpha= 86.737 beta= 92.370 gamma= 93.546 - omega= 717.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63212076 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088341981E+03 -0.30678E-04 0.16324E-02 - 20 -0.2088342564E+03 -0.52722E-06 0.24220E-05 - 30 -0.2088342575E+03 -0.10254E-07 0.19490E-07 - 40 -0.2088342575E+03 -0.84337E-09 0.30059E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088342575E+03 ( -0.99445E+01/ion) - total orbital energy: 0.2310733426E+02 ( 0.48140E+00/electron) - hartree energy : 0.4535147281E+02 ( 0.94482E+00/electron) - exc-corr energy : -0.5278723248E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2020600968E+03 ( -0.96219E+01/ion) - - kinetic (planewave) : 0.1491303788E+03 ( 0.31069E+01/electron) - V_local (planewave) : -0.1443316948E+03 ( -0.30069E+01/electron) - V_nl (planewave) : -0.4137085148E+01 ( -0.86189E-01/electron) - V_Coul (planewave) : 0.9070294562E+02 ( 0.18896E+01/electron) - V_xc. (planewave) : -0.6825721026E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8450528025E+00 - - orbital energies: - 0.6106388E+00 ( 16.616eV) - 0.6007411E+00 ( 16.347eV) - 0.5984338E+00 ( 16.284eV) - 0.5689361E+00 ( 15.482eV) - 0.5625253E+00 ( 15.307eV) - 0.5531545E+00 ( 15.052eV) - 0.5278831E+00 ( 14.365eV) - 0.5131608E+00 ( 13.964eV) - 0.4945108E+00 ( 13.456eV) - 0.4888978E+00 ( 13.304eV) - 0.4735931E+00 ( 12.887eV) - 0.4663759E+00 ( 12.691eV) - 0.4575957E+00 ( 12.452eV) - 0.4533003E+00 ( 12.335eV) - 0.4451635E+00 ( 12.114eV) - 0.4359191E+00 ( 11.862eV) - 0.4160329E+00 ( 11.321eV) - 0.4157836E+00 ( 11.314eV) - 0.3880307E+00 ( 10.559eV) - 0.3618135E+00 ( 9.846eV) - 0.3507407E+00 ( 9.544eV) - 0.3405609E+00 ( 9.267eV) - 0.3328085E+00 ( 9.056eV) - 0.3208670E+00 ( 8.731eV) - 0.3066826E+00 ( 8.345eV) - 0.3024313E+00 ( 8.230eV) - 0.2868854E+00 ( 7.807eV) - 0.2817589E+00 ( 7.667eV) - 0.2589400E+00 ( 7.046eV) - 0.2369709E+00 ( 6.448eV) - 0.2146222E+00 ( 5.840eV) - 0.2066244E+00 ( 5.623eV) - 0.1769519E+00 ( 4.815eV) - 0.1765762E+00 ( 4.805eV) - 0.1682545E+00 ( 4.578eV) - 0.1306486E+00 ( 3.555eV) - -0.6501376E-01 ( -1.769eV) - -0.7609691E-01 ( -2.071eV) - -0.1238658E+00 ( -3.371eV) - -0.1410990E+00 ( -3.840eV) - -0.1528267E+00 ( -4.159eV) - -0.1768865E+00 ( -4.813eV) - -0.1808319E+00 ( -4.921eV) - -0.2271008E+00 ( -6.180eV) - -0.2459323E+00 ( -6.692eV) - -0.2774402E+00 ( -7.550eV) - -0.3002377E+00 ( -8.170eV) - -0.4038157E+00 ( -10.988eV) - - Total PSPW energy : -0.2088342575E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316295E+01 - main loop : 0.122720E+02 - epilogue : 0.372961E-01 - total : 0.154722E+02 - cputime/step: 0.151506E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100514E+00 0.124092E-02 - dot products : 0.223614E+01 0.276067E-01 - geodesic : 0.227380E+01 0.280716E-01 - ffm_dgemm : 0.462847E+00 0.571416E-02 - fmf_dgemm : 0.183623E+01 0.226696E-01 - m_diagonalize : 0.436008E-01 0.538281E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.292292E+00 0.360854E-02 - local pseudopotentials : 0.739098E-03 0.912466E-05 - non-local pseudopotentials : 0.284745E+01 0.351537E-01 - hartree potentials : 0.110507E-01 0.136428E-03 - ion-ion interaction : 0.120301E+01 0.148520E-01 - structure factors : 0.926046E-01 0.114327E-02 - phase factors : 0.591278E-04 0.729973E-06 - masking and packing : 0.431720E+00 0.532988E-02 - queue fft : 0.387998E+01 0.479010E-01 - queue fft (serial) : 0.209464E+01 0.258598E-01 - queue fft (message passing): 0.149514E+01 0.184586E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:16 2011 <<< - Line search: - step= 1.00 grad=-3.2D-03 hess= 5.5D-02 energy= -208.834258 mode=bracket - new step= 0.03 predicted energy= -208.886118 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979632651400 48.00000000000001 2.0367348599847901E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.266 0.625 > - a2=< -0.137 11.080 0.108 > - a3=< -1.276 0.432 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.081 c= 9.751 - alpha= 86.814 beta= 92.253 gamma= 92.934 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193262 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755766E+03 -0.28354E-04 0.15957E-02 - 20 -0.2088756304E+03 -0.47673E-06 0.22674E-05 - 30 -0.2088756314E+03 -0.93336E-08 0.18604E-07 - 40 -0.2088756315E+03 -0.75985E-09 0.28532E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088756315E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304909269E+02 ( 0.48019E+00/electron) - hartree energy : 0.4544166424E+02 ( 0.94670E+00/electron) - exc-corr energy : -0.5276674556E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019472880E+03 ( -0.96165E+01/ion) - - kinetic (planewave) : 0.1490960257E+03 ( 0.31062E+01/electron) - V_local (planewave) : -0.1445201243E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4179163585E+01 ( -0.87066E-01/electron) - V_Coul (planewave) : 0.9088332849E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823097363E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454077325E+00 - - orbital energies: - 0.6085538E+00 ( 16.560eV) - 0.6014249E+00 ( 16.366eV) - 0.5983454E+00 ( 16.282eV) - 0.5673546E+00 ( 15.439eV) - 0.5615976E+00 ( 15.282eV) - 0.5515451E+00 ( 15.008eV) - 0.5256370E+00 ( 14.303eV) - 0.5115137E+00 ( 13.919eV) - 0.4932181E+00 ( 13.421eV) - 0.4885647E+00 ( 13.295eV) - 0.4747227E+00 ( 12.918eV) - 0.4652360E+00 ( 12.660eV) - 0.4565238E+00 ( 12.423eV) - 0.4519372E+00 ( 12.298eV) - 0.4461309E+00 ( 12.140eV) - 0.4341327E+00 ( 11.813eV) - 0.4158912E+00 ( 11.317eV) - 0.4139168E+00 ( 11.263eV) - 0.3873878E+00 ( 10.541eV) - 0.3610587E+00 ( 9.825eV) - 0.3503084E+00 ( 9.532eV) - 0.3391962E+00 ( 9.230eV) - 0.3316458E+00 ( 9.025eV) - 0.3196742E+00 ( 8.699eV) - 0.3046192E+00 ( 8.289eV) - 0.3014378E+00 ( 8.203eV) - 0.2879887E+00 ( 7.837eV) - 0.2809717E+00 ( 7.646eV) - 0.2591255E+00 ( 7.051eV) - 0.2362478E+00 ( 6.429eV) - 0.2142363E+00 ( 5.830eV) - 0.2064038E+00 ( 5.617eV) - 0.1761615E+00 ( 4.794eV) - 0.1758950E+00 ( 4.786eV) - 0.1685524E+00 ( 4.587eV) - 0.1295602E+00 ( 3.526eV) - -0.6441382E-01 ( -1.753eV) - -0.7633262E-01 ( -2.077eV) - -0.1241702E+00 ( -3.379eV) - -0.1412790E+00 ( -3.844eV) - -0.1524034E+00 ( -4.147eV) - -0.1778249E+00 ( -4.839eV) - -0.1802016E+00 ( -4.904eV) - -0.2268938E+00 ( -6.174eV) - -0.2465603E+00 ( -6.709eV) - -0.2776991E+00 ( -7.557eV) - -0.3003723E+00 ( -8.174eV) - -0.4040198E+00 ( -10.994eV) - - Total PSPW energy : -0.2088756315E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312281E+01 - main loop : 0.123218E+02 - epilogue : 0.371771E-01 - total : 0.154818E+02 - cputime/step: 0.152122E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100985E+00 0.124673E-02 - dot products : 0.228329E+01 0.281888E-01 - geodesic : 0.225065E+01 0.277858E-01 - ffm_dgemm : 0.455016E+00 0.561748E-02 - fmf_dgemm : 0.180087E+01 0.222330E-01 - m_diagonalize : 0.430799E-01 0.531850E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290585E+00 0.358747E-02 - local pseudopotentials : 0.597954E-03 0.738215E-05 - non-local pseudopotentials : 0.293837E+01 0.362762E-01 - hartree potentials : 0.115383E-01 0.142448E-03 - ion-ion interaction : 0.120482E+01 0.148743E-01 - structure factors : 0.947461E-01 0.116971E-02 - phase factors : 0.569820E-04 0.703482E-06 - masking and packing : 0.408308E+00 0.504084E-02 - queue fft : 0.383757E+01 0.473774E-01 - queue fft (serial) : 0.208464E+01 0.257363E-01 - queue fft (message passing): 0.145697E+01 0.179873E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.920 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192929 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755615E+03 -0.94420E-08 0.73942E-06 - 20 -0.2088755615E+03 -0.85713E-09 0.55803E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755615E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304797048E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544280007E+02 ( 0.94673E+00/electron) - exc-corr energy : -0.5276610422E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019447699E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490928072E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445216095E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178685115E+01 ( -0.87056E-01/electron) - V_Coul (planewave) : 0.9088560015E+02 ( 0.18935E+01/electron) - V_xc. (planewave) : -0.6823014219E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454119222E+00 - - orbital energies: - 0.6085377E+00 ( 16.559eV) - 0.6014273E+00 ( 16.366eV) - 0.5983375E+00 ( 16.282eV) - 0.5673347E+00 ( 15.438eV) - 0.5615762E+00 ( 15.281eV) - 0.5515437E+00 ( 15.008eV) - 0.5255895E+00 ( 14.302eV) - 0.5114970E+00 ( 13.919eV) - 0.4931874E+00 ( 13.420eV) - 0.4885542E+00 ( 13.294eV) - 0.4747406E+00 ( 12.918eV) - 0.4652224E+00 ( 12.659eV) - 0.4565087E+00 ( 12.422eV) - 0.4519056E+00 ( 12.297eV) - 0.4461591E+00 ( 12.141eV) - 0.4341073E+00 ( 11.813eV) - 0.4158894E+00 ( 11.317eV) - 0.4138714E+00 ( 11.262eV) - 0.3873661E+00 ( 10.541eV) - 0.3610467E+00 ( 9.825eV) - 0.3502955E+00 ( 9.532eV) - 0.3391765E+00 ( 9.230eV) - 0.3316257E+00 ( 9.024eV) - 0.3196497E+00 ( 8.698eV) - 0.3045872E+00 ( 8.288eV) - 0.3014274E+00 ( 8.202eV) - 0.2880156E+00 ( 7.837eV) - 0.2809540E+00 ( 7.645eV) - 0.2591329E+00 ( 7.051eV) - 0.2362297E+00 ( 6.428eV) - 0.2142274E+00 ( 5.829eV) - 0.2064000E+00 ( 5.616eV) - 0.1761659E+00 ( 4.794eV) - 0.1758746E+00 ( 4.786eV) - 0.1685599E+00 ( 4.587eV) - 0.1295443E+00 ( 3.525eV) - -0.6441361E-01 ( -1.753eV) - -0.7634862E-01 ( -2.078eV) - -0.1241898E+00 ( -3.379eV) - -0.1412878E+00 ( -3.845eV) - -0.1523976E+00 ( -4.147eV) - -0.1778533E+00 ( -4.840eV) - -0.1801956E+00 ( -4.903eV) - -0.2268973E+00 ( -6.174eV) - -0.2465797E+00 ( -6.710eV) - -0.2777129E+00 ( -7.557eV) - -0.3003787E+00 ( -8.174eV) - -0.4040287E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755615E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310956E+01 - main loop : 0.573223E+01 - epilogue : 0.371909E-01 - total : 0.887897E+01 - cputime/step: 0.154925E+00 ( 37 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.463729E-01 0.125332E-02 - dot products : 0.107426E+01 0.290342E-01 - geodesic : 0.101309E+01 0.273807E-01 - ffm_dgemm : 0.198275E+00 0.535879E-02 - fmf_dgemm : 0.782105E+00 0.211380E-01 - m_diagonalize : 0.194747E-01 0.526344E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.132001E+00 0.356761E-02 - local pseudopotentials : 0.853062E-03 0.230557E-04 - non-local pseudopotentials : 0.138746E+01 0.374989E-01 - hartree potentials : 0.569677E-02 0.153967E-03 - ion-ion interaction : 0.602053E+00 0.162717E-01 - structure factors : 0.467131E-01 0.126252E-02 - phase factors : 0.481606E-04 0.130164E-05 - masking and packing : 0.181868E+00 0.491535E-02 - queue fft : 0.171899E+01 0.464593E-01 - queue fft (serial) : 0.943790E+00 0.255078E-01 - queue fft (message passing): 0.640186E+00 0.173023E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.248 gamma= 92.911 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192709 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860493E+03 -0.19796E-06 0.14388E-04 - 20 -0.2088860498E+03 -0.49108E-08 0.13769E-07 - 30 -0.2088860498E+03 -0.75636E-09 0.84961E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:33:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860498E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304485917E+02 ( 0.48010E+00/electron) - hartree energy : 0.4545238933E+02 ( 0.94692E+00/electron) - exc-corr energy : -0.5276768169E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019430908E+03 ( -0.96163E+01/ion) - - kinetic (planewave) : 0.1491153715E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445514442E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191593846E+01 ( -0.87325E-01/electron) - V_Coul (planewave) : 0.9090477866E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823225288E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454561797E+00 - - orbital energies: - 0.6077898E+00 ( 16.539eV) - 0.6014594E+00 ( 16.367eV) - 0.5983800E+00 ( 16.283eV) - 0.5672772E+00 ( 15.437eV) - 0.5614887E+00 ( 15.279eV) - 0.5513496E+00 ( 15.003eV) - 0.5253143E+00 ( 14.295eV) - 0.5115230E+00 ( 13.919eV) - 0.4933673E+00 ( 13.425eV) - 0.4887300E+00 ( 13.299eV) - 0.4746857E+00 ( 12.917eV) - 0.4648501E+00 ( 12.649eV) - 0.4565257E+00 ( 12.423eV) - 0.4517914E+00 ( 12.294eV) - 0.4462242E+00 ( 12.142eV) - 0.4340252E+00 ( 11.811eV) - 0.4158921E+00 ( 11.317eV) - 0.4137766E+00 ( 11.260eV) - 0.3874473E+00 ( 10.543eV) - 0.3610638E+00 ( 9.825eV) - 0.3502415E+00 ( 9.531eV) - 0.3391966E+00 ( 9.230eV) - 0.3316479E+00 ( 9.025eV) - 0.3196095E+00 ( 8.697eV) - 0.3044515E+00 ( 8.285eV) - 0.3012873E+00 ( 8.199eV) - 0.2880529E+00 ( 7.838eV) - 0.2809530E+00 ( 7.645eV) - 0.2591513E+00 ( 7.052eV) - 0.2362322E+00 ( 6.428eV) - 0.2141891E+00 ( 5.828eV) - 0.2063451E+00 ( 5.615eV) - 0.1761289E+00 ( 4.793eV) - 0.1758858E+00 ( 4.786eV) - 0.1683645E+00 ( 4.581eV) - 0.1292987E+00 ( 3.518eV) - -0.6432018E-01 ( -1.750eV) - -0.7629999E-01 ( -2.076eV) - -0.1241310E+00 ( -3.378eV) - -0.1412029E+00 ( -3.842eV) - -0.1523058E+00 ( -4.144eV) - -0.1778248E+00 ( -4.839eV) - -0.1801298E+00 ( -4.902eV) - -0.2267944E+00 ( -6.171eV) - -0.2465403E+00 ( -6.709eV) - -0.2776956E+00 ( -7.557eV) - -0.3003211E+00 ( -8.172eV) - -0.4040019E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860498E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314721E+01 - main loop : 0.891480E+01 - epilogue : 0.360122E-01 - total : 0.120980E+02 - cputime/step: 0.156400E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.712836E-01 0.125059E-02 - dot products : 0.166320E+01 0.291790E-01 - geodesic : 0.167122E+01 0.293196E-01 - ffm_dgemm : 0.318025E+00 0.557938E-02 - fmf_dgemm : 0.127384E+01 0.223480E-01 - m_diagonalize : 0.300865E-01 0.527834E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.204520E+00 0.358807E-02 - local pseudopotentials : 0.662088E-03 0.116156E-04 - non-local pseudopotentials : 0.215023E+01 0.377233E-01 - hartree potentials : 0.810432E-02 0.142181E-03 - ion-ion interaction : 0.895587E+00 0.157121E-01 - structure factors : 0.695181E-01 0.121962E-02 - phase factors : 0.569820E-04 0.999685E-06 - masking and packing : 0.290578E+00 0.509787E-02 - queue fft : 0.268894E+01 0.471744E-01 - queue fft (serial) : 0.146401E+01 0.256843E-01 - queue fft (message passing): 0.101973E+01 0.178900E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:33:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:33:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994633198224 48.00000000000001 5.3668017763186526E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.920 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192929 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:33:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755613E+03 -0.17629E-06 0.14826E-04 - 20 -0.2088755617E+03 -0.39775E-08 0.11405E-07 - 30 -0.2088755617E+03 -0.83774E-09 0.59347E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755617E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304796583E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544280961E+02 ( 0.94673E+00/electron) - exc-corr energy : -0.5276610477E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019447561E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490928068E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445216322E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178685039E+01 ( -0.87056E-01/electron) - V_Coul (planewave) : 0.9088561922E+02 ( 0.18935E+01/electron) - V_xc. (planewave) : -0.6823014298E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454119530E+00 - - orbital energies: - 0.6085382E+00 ( 16.559eV) - 0.6014272E+00 ( 16.366eV) - 0.5983380E+00 ( 16.282eV) - 0.5673350E+00 ( 15.438eV) - 0.5615761E+00 ( 15.281eV) - 0.5515442E+00 ( 15.008eV) - 0.5255897E+00 ( 14.302eV) - 0.5114973E+00 ( 13.919eV) - 0.4931873E+00 ( 13.420eV) - 0.4885543E+00 ( 13.294eV) - 0.4747406E+00 ( 12.918eV) - 0.4652222E+00 ( 12.659eV) - 0.4565088E+00 ( 12.422eV) - 0.4519057E+00 ( 12.297eV) - 0.4461589E+00 ( 12.141eV) - 0.4341073E+00 ( 11.813eV) - 0.4158895E+00 ( 11.317eV) - 0.4138719E+00 ( 11.262eV) - 0.3873662E+00 ( 10.541eV) - 0.3610468E+00 ( 9.825eV) - 0.3502960E+00 ( 9.532eV) - 0.3391763E+00 ( 9.230eV) - 0.3316258E+00 ( 9.024eV) - 0.3196492E+00 ( 8.698eV) - 0.3045868E+00 ( 8.288eV) - 0.3014269E+00 ( 8.202eV) - 0.2880155E+00 ( 7.837eV) - 0.2809538E+00 ( 7.645eV) - 0.2591332E+00 ( 7.051eV) - 0.2362298E+00 ( 6.428eV) - 0.2142270E+00 ( 5.829eV) - 0.2063995E+00 ( 5.616eV) - 0.1761653E+00 ( 4.794eV) - 0.1758744E+00 ( 4.786eV) - 0.1685589E+00 ( 4.587eV) - 0.1295437E+00 ( 3.525eV) - -0.6441311E-01 ( -1.753eV) - -0.7634831E-01 ( -2.078eV) - -0.1241894E+00 ( -3.379eV) - -0.1412877E+00 ( -3.845eV) - -0.1523976E+00 ( -4.147eV) - -0.1778536E+00 ( -4.840eV) - -0.1801961E+00 ( -4.903eV) - -0.2268968E+00 ( -6.174eV) - -0.2465802E+00 ( -6.710eV) - -0.2777132E+00 ( -7.557eV) - -0.3003792E+00 ( -8.174eV) - -0.4040294E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755617E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312463E+01 - main loop : 0.828307E+01 - epilogue : 0.373220E-01 - total : 0.114450E+02 - cputime/step: 0.153390E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.690536E-01 0.127877E-02 - dot products : 0.149182E+01 0.276263E-01 - geodesic : 0.144373E+01 0.267357E-01 - ffm_dgemm : 0.308620E+00 0.571519E-02 - fmf_dgemm : 0.120066E+01 0.222344E-01 - m_diagonalize : 0.289149E-01 0.535462E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.193344E+00 0.358044E-02 - local pseudopotentials : 0.629902E-03 0.116648E-04 - non-local pseudopotentials : 0.195645E+01 0.362305E-01 - hartree potentials : 0.760102E-02 0.140760E-03 - ion-ion interaction : 0.894708E+00 0.165687E-01 - structure factors : 0.668068E-01 0.123716E-02 - phase factors : 0.557899E-04 0.103315E-05 - masking and packing : 0.281612E+00 0.521503E-02 - queue fft : 0.257342E+01 0.476559E-01 - queue fft (serial) : 0.139286E+01 0.257938E-01 - queue fft (message passing): 0.983218E+00 0.182077E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:03 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.920 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192929 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755621E+03 -0.41595E-10 0.13476E-08 - 20 -0.2088755621E+03 -0.19057E-10 0.20398E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755621E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304795928E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544283054E+02 ( 0.94673E+00/electron) - exc-corr energy : -0.5276610308E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019447287E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490928004E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445216737E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178687571E+01 ( -0.87056E-01/electron) - V_Coul (planewave) : 0.9088566108E+02 ( 0.18935E+01/electron) - V_xc. (planewave) : -0.6823014089E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454119902E+00 - - orbital energies: - 0.6085375E+00 ( 16.559eV) - 0.6014272E+00 ( 16.366eV) - 0.5983375E+00 ( 16.282eV) - 0.5673353E+00 ( 15.438eV) - 0.5615758E+00 ( 15.281eV) - 0.5515443E+00 ( 15.008eV) - 0.5255893E+00 ( 14.302eV) - 0.5114980E+00 ( 13.919eV) - 0.4931869E+00 ( 13.420eV) - 0.4885541E+00 ( 13.294eV) - 0.4747402E+00 ( 12.918eV) - 0.4652223E+00 ( 12.659eV) - 0.4565092E+00 ( 12.422eV) - 0.4519059E+00 ( 12.297eV) - 0.4461581E+00 ( 12.141eV) - 0.4341067E+00 ( 11.813eV) - 0.4158898E+00 ( 11.317eV) - 0.4138722E+00 ( 11.262eV) - 0.3873667E+00 ( 10.541eV) - 0.3610466E+00 ( 9.825eV) - 0.3502957E+00 ( 9.532eV) - 0.3391761E+00 ( 9.230eV) - 0.3316252E+00 ( 9.024eV) - 0.3196494E+00 ( 8.698eV) - 0.3045867E+00 ( 8.288eV) - 0.3014268E+00 ( 8.202eV) - 0.2880158E+00 ( 7.837eV) - 0.2809534E+00 ( 7.645eV) - 0.2591336E+00 ( 7.051eV) - 0.2362304E+00 ( 6.428eV) - 0.2142268E+00 ( 5.829eV) - 0.2063996E+00 ( 5.616eV) - 0.1761654E+00 ( 4.794eV) - 0.1758740E+00 ( 4.786eV) - 0.1685589E+00 ( 4.587eV) - 0.1295437E+00 ( 3.525eV) - -0.6441361E-01 ( -1.753eV) - -0.7634849E-01 ( -2.078eV) - -0.1241895E+00 ( -3.379eV) - -0.1412881E+00 ( -3.845eV) - -0.1523978E+00 ( -4.147eV) - -0.1778535E+00 ( -4.840eV) - -0.1801960E+00 ( -4.903eV) - -0.2268969E+00 ( -6.174eV) - -0.2465795E+00 ( -6.710eV) - -0.2777132E+00 ( -7.557eV) - -0.3003793E+00 ( -8.174eV) - -0.4040294E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755621E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222939E+00 - main loop : 0.435964E+01 - epilogue : 0.407560E-01 - total : 0.462334E+01 - cputime/step: 0.161468E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.355229E-01 0.131566E-02 - dot products : 0.777803E+00 0.288075E-01 - geodesic : 0.688743E+00 0.255090E-01 - ffm_dgemm : 0.137678E+00 0.509918E-02 - fmf_dgemm : 0.542975E+00 0.201102E-01 - m_diagonalize : 0.137103E-01 0.507787E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.964723E-01 0.357305E-02 - local pseudopotentials : 0.702143E-03 0.260053E-04 - non-local pseudopotentials : 0.106244E+01 0.393498E-01 - hartree potentials : 0.390077E-02 0.144473E-03 - ion-ion interaction : 0.596900E+00 0.221074E-01 - structure factors : 0.419433E-01 0.155346E-02 - phase factors : 0.581741E-04 0.215460E-05 - masking and packing : 0.139277E+00 0.515840E-02 - queue fft : 0.125999E+01 0.466664E-01 - queue fft (serial) : 0.691040E+00 0.255941E-01 - queue fft (message passing): 0.470391E+00 0.174219E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:08 2011 <<< -warning: line search wanted E= -208.886118 found E= -208.875631 Giving up search, set alpha= 0.00 - - -------- - Step 136 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18259747 5.14879153 3.34672167 - 2 Si 14.0000 4.04786894 6.09742503 7.04511366 - 3 Si 14.0000 1.11724029 9.96533840 4.31809387 - 4 Si 14.0000 4.11322612 1.28087815 6.07374146 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75435003 8.10893398 8.86761093 - 7 Mg 12.0000 4.47611638 3.13728257 1.52422440 - 8 O 8.0000 0.57763167 8.39623192 1.83880987 - 9 O 8.0000 4.65283473 2.84998463 8.55302547 - 10 O 8.0000 3.49530540 6.96599633 4.08842136 - 11 O 8.0000 1.73516100 4.28022022 6.30341397 - 12 O 8.0000 1.58077444 4.52260712 0.51328375 - 13 O 8.0000 3.64969196 6.72360944 9.87855158 - 14 O 8.0000 1.83862979 1.46062539 2.56705450 - 15 O 8.0000 3.39183661 9.78559116 7.82478083 - 16 O 8.0000 4.73789355 10.59725938 3.77220543 - 17 O 8.0000 0.49257286 0.64895717 6.61962990 - 18 O 8.0000 -0.00822673 7.59478227 5.80603580 - 19 O 8.0000 5.23869314 3.65143428 4.58579953 - 20 H 1.0000 4.87013684 7.42082833 2.64223623 - 21 H 1.0000 0.36032957 3.82538822 7.74959911 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.249 gamma= 92.918 - omega= 719.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.249 gamma= 92.918 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192874 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860835E+03 -0.17962E-06 0.14266E-04 - 20 -0.2088860840E+03 -0.43164E-08 0.12160E-07 - 30 -0.2088860840E+03 -0.91620E-09 0.66148E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860840E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304542791E+02 ( 0.48011E+00/electron) - hartree energy : 0.4545182836E+02 ( 0.94691E+00/electron) - exc-corr energy : -0.5276800334E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019443501E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1491169880E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445507101E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191836685E+01 ( -0.87330E-01/electron) - V_Coul (planewave) : 0.9090365672E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823266996E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454540410E+00 - - orbital energies: - 0.6077980E+00 ( 16.539eV) - 0.6014583E+00 ( 16.367eV) - 0.5983839E+00 ( 16.283eV) - 0.5672869E+00 ( 15.437eV) - 0.5614995E+00 ( 15.279eV) - 0.5513505E+00 ( 15.003eV) - 0.5253380E+00 ( 14.295eV) - 0.5115311E+00 ( 13.920eV) - 0.4933828E+00 ( 13.426eV) - 0.4887353E+00 ( 13.299eV) - 0.4746766E+00 ( 12.917eV) - 0.4648572E+00 ( 12.650eV) - 0.4565336E+00 ( 12.423eV) - 0.4518069E+00 ( 12.294eV) - 0.4462101E+00 ( 12.142eV) - 0.4340380E+00 ( 11.811eV) - 0.4158933E+00 ( 11.317eV) - 0.4137992E+00 ( 11.260eV) - 0.3874582E+00 ( 10.543eV) - 0.3610698E+00 ( 9.825eV) - 0.3502479E+00 ( 9.531eV) - 0.3392066E+00 ( 9.230eV) - 0.3316580E+00 ( 9.025eV) - 0.3196219E+00 ( 8.697eV) - 0.3044676E+00 ( 8.285eV) - 0.3012929E+00 ( 8.199eV) - 0.2880395E+00 ( 7.838eV) - 0.2809619E+00 ( 7.645eV) - 0.2591476E+00 ( 7.052eV) - 0.2362412E+00 ( 6.429eV) - 0.2141936E+00 ( 5.829eV) - 0.2063472E+00 ( 5.615eV) - 0.1761269E+00 ( 4.793eV) - 0.1758963E+00 ( 4.786eV) - 0.1683611E+00 ( 4.581eV) - 0.1293070E+00 ( 3.519eV) - -0.6432040E-01 ( -1.750eV) - -0.7629226E-01 ( -2.076eV) - -0.1241214E+00 ( -3.378eV) - -0.1411983E+00 ( -3.842eV) - -0.1523085E+00 ( -4.145eV) - -0.1778104E+00 ( -4.839eV) - -0.1801325E+00 ( -4.902eV) - -0.2267925E+00 ( -6.171eV) - -0.2465304E+00 ( -6.708eV) - -0.2776888E+00 ( -7.556eV) - -0.3003177E+00 ( -8.172eV) - -0.4039972E+00 ( -10.993eV) - - Total PSPW energy : -0.2088860840E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00241 0.00323 -0.00472 ) - 2 Si ( -0.00241 -0.00323 0.00472 ) - 3 Si ( 0.00255 -0.00182 -0.00280 ) - 4 Si ( -0.00255 0.00182 0.00280 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00118 0.00411 -0.00010 ) - 7 Mg ( -0.00118 -0.00411 0.00010 ) - 8 O ( 0.00198 -0.01609 -0.00971 ) - 9 O ( -0.00198 0.01609 0.00971 ) - 10 O ( -0.00488 0.00558 0.01589 ) - 11 O ( 0.00488 -0.00558 -0.01589 ) - 12 O ( -0.01064 0.00099 0.02540 ) - 13 O ( 0.01064 -0.00099 -0.02540 ) - 14 O ( -0.01625 -0.00536 0.00346 ) - 15 O ( 0.01625 0.00536 -0.00346 ) - 16 O ( -0.01323 0.00460 0.01601 ) - 17 O ( 0.01323 -0.00460 -0.01601 ) - 18 O ( 0.00251 -0.00284 0.00794 ) - 19 O ( -0.00251 0.00284 -0.00794 ) - 20 H ( -0.00317 -0.00226 -0.00061 ) - 21 H ( 0.00317 0.00226 0.00061 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.685367E-01 - |F|/nion = 0.326365E-02 - max|Fatom|= 0.275576E-01 ( 1.417eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00828 0.01875 -0.00241 ) - ( 0.03030 -0.00711 -0.00174 ) - ( 0.00137 -0.00061 0.01976 ) - =================================================== - |S| = 0.42308E-01 - pressure = 0.698E-02 au - = 0.205E+01 Mbar - = 0.205E+03 GPa - = 0.203E+07 atm - - - dE/da = 0.00717 - dE/db = -0.00734 - dE/dc = 0.01980 - dE/dalpha = 0.02548 - dE/dbeta = -0.00169 - dE/dgamma = -0.20432 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316880E+01 - main loop : 0.132241E+02 - epilogue : 0.378742E-01 - total : 0.164307E+02 - cputime/step: 0.244890E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.943623E-01 0.174745E-02 - dot products : 0.182382E+01 0.337745E-01 - geodesic : 0.157900E+01 0.292408E-01 - ffm_dgemm : 0.296017E+00 0.548180E-02 - fmf_dgemm : 0.120517E+01 0.223179E-01 - m_diagonalize : 0.282896E-01 0.523881E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.192440E+00 0.356370E-02 - local pseudopotentials : 0.519180E-02 0.961445E-04 - non-local pseudopotentials : 0.244206E+01 0.452233E-01 - hartree potentials : 0.791192E-02 0.146517E-03 - ion-ion interaction : 0.185922E+01 0.344300E-01 - structure factors : 0.860229E-01 0.159302E-02 - phase factors : 0.541210E-04 0.100224E-05 - masking and packing : 0.277114E+00 0.513173E-02 - queue fft : 0.250830E+01 0.464500E-01 - queue fft (serial) : 0.137592E+01 0.254800E-01 - queue fft (message passing): 0.934910E+00 0.173132E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:25 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 136 -208.88608396 -1.1D-05 0.25935 0.07758 0.00003 0.00021 9824.6 - ok ok - - Forcing step in negative mode 1 eval=-4.1D+00 grad= 8.0D-04 step=-9.0D-03 - Forcing step in negative mode 2 eval=-1.9D-01 grad=-1.7D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99939133186982 48.00000000000001 6.0866813018378707E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.324 0.615 > - a2=< -0.162 11.096 0.109 > - a3=< -1.275 0.441 9.627 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.030 0.567 -0.022 > - b3=< -0.060 -0.007 0.645 > - lattice: a= 6.679 b= 11.098 c= 9.721 - alpha= 86.736 beta= 92.373 gamma= 93.563 - omega= 717.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63214127 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088342516E+03 -0.32138E-04 0.17382E-02 - 20 -0.2088343126E+03 -0.55166E-06 0.25395E-05 - 30 -0.2088343137E+03 -0.10722E-07 0.20374E-07 - 40 -0.2088343138E+03 -0.76508E-09 0.31475E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088343138E+03 ( -0.99445E+01/ion) - total orbital energy: 0.2311377047E+02 ( 0.48154E+00/electron) - hartree energy : 0.4534691179E+02 ( 0.94473E+00/electron) - exc-corr energy : -0.5278930065E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2020717499E+03 ( -0.96225E+01/ion) - - kinetic (planewave) : 0.1491409666E+03 ( 0.31071E+01/electron) - V_local (planewave) : -0.1443223524E+03 ( -0.30067E+01/electron) - V_nl (planewave) : -0.4138789261E+01 ( -0.86225E-01/electron) - V_Coul (planewave) : 0.9069382358E+02 ( 0.18895E+01/electron) - V_xc. (planewave) : -0.6825987809E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8450206473E+00 - - orbital energies: - 0.6107182E+00 ( 16.619eV) - 0.6008105E+00 ( 16.349eV) - 0.5985096E+00 ( 16.286eV) - 0.5690138E+00 ( 15.484eV) - 0.5626157E+00 ( 15.310eV) - 0.5531884E+00 ( 15.053eV) - 0.5280138E+00 ( 14.368eV) - 0.5132431E+00 ( 13.966eV) - 0.4946186E+00 ( 13.459eV) - 0.4889673E+00 ( 13.306eV) - 0.4736221E+00 ( 12.888eV) - 0.4664614E+00 ( 12.693eV) - 0.4577331E+00 ( 12.456eV) - 0.4533811E+00 ( 12.337eV) - 0.4451736E+00 ( 12.114eV) - 0.4360084E+00 ( 11.864eV) - 0.4160792E+00 ( 11.322eV) - 0.4159005E+00 ( 11.317eV) - 0.3881328E+00 ( 10.562eV) - 0.3618861E+00 ( 9.848eV) - 0.3508062E+00 ( 9.546eV) - 0.3406401E+00 ( 9.269eV) - 0.3328996E+00 ( 9.059eV) - 0.3209476E+00 ( 8.733eV) - 0.3067758E+00 ( 8.348eV) - 0.3025116E+00 ( 8.232eV) - 0.2868912E+00 ( 7.807eV) - 0.2818129E+00 ( 7.669eV) - 0.2589719E+00 ( 7.047eV) - 0.2370326E+00 ( 6.450eV) - 0.2146685E+00 ( 5.841eV) - 0.2066897E+00 ( 5.624eV) - 0.1770011E+00 ( 4.816eV) - 0.1765948E+00 ( 4.805eV) - 0.1682927E+00 ( 4.580eV) - 0.1307024E+00 ( 3.557eV) - -0.6499015E-01 ( -1.768eV) - -0.7600746E-01 ( -2.068eV) - -0.1238039E+00 ( -3.369eV) - -0.1410214E+00 ( -3.837eV) - -0.1527874E+00 ( -4.158eV) - -0.1767935E+00 ( -4.811eV) - -0.1807898E+00 ( -4.920eV) - -0.2270492E+00 ( -6.178eV) - -0.2458372E+00 ( -6.690eV) - -0.2773905E+00 ( -7.548eV) - -0.3001865E+00 ( -8.169eV) - -0.4037735E+00 ( -10.987eV) - - Total PSPW energy : -0.2088343138E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314529E+01 - main loop : 0.123207E+02 - epilogue : 0.405519E-01 - total : 0.155065E+02 - cputime/step: 0.152107E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100061E+00 0.123532E-02 - dot products : 0.228422E+01 0.282002E-01 - geodesic : 0.229766E+01 0.283661E-01 - ffm_dgemm : 0.456633E+00 0.563745E-02 - fmf_dgemm : 0.181676E+01 0.224292E-01 - m_diagonalize : 0.431166E-01 0.532303E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290000E+00 0.358025E-02 - local pseudopotentials : 0.782967E-03 0.966625E-05 - non-local pseudopotentials : 0.290724E+01 0.358919E-01 - hartree potentials : 0.112689E-01 0.139122E-03 - ion-ion interaction : 0.119862E+01 0.147977E-01 - structure factors : 0.936568E-01 0.115626E-02 - phase factors : 0.500679E-04 0.618122E-06 - masking and packing : 0.415365E+00 0.512796E-02 - queue fft : 0.383398E+01 0.473330E-01 - queue fft (serial) : 0.208379E+01 0.257258E-01 - queue fft (message passing): 0.145734E+01 0.179918E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:40 2011 <<< - Line search: - step= 1.00 grad=-3.3D-03 hess= 5.5D-02 energy= -208.834314 mode=bracket - new step= 0.03 predicted energy= -208.886132 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99979609623944 47.99999999999999 2.0390376055701154E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.266 0.625 > - a2=< -0.137 11.080 0.108 > - a3=< -1.276 0.432 9.657 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.678 b= 11.081 c= 9.751 - alpha= 86.814 beta= 92.253 gamma= 92.937 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193386 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755919E+03 -0.29701E-04 0.16944E-02 - 20 -0.2088756483E+03 -0.49944E-06 0.23772E-05 - 30 -0.2088756493E+03 -0.97643E-08 0.19488E-07 - 40 -0.2088756493E+03 -0.79523E-09 0.30002E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:34:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088756493E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304951185E+02 ( 0.48020E+00/electron) - hartree energy : 0.4544129803E+02 ( 0.94669E+00/electron) - exc-corr energy : -0.5276693697E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019481476E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1490969924E+03 ( 0.31062E+01/electron) - V_local (planewave) : -0.1445195420E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4179313174E+01 ( -0.87069E-01/electron) - V_Coul (planewave) : 0.9088259605E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823122143E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454059235E+00 - - orbital energies: - 0.6085594E+00 ( 16.560eV) - 0.6014264E+00 ( 16.366eV) - 0.5983491E+00 ( 16.282eV) - 0.5673605E+00 ( 15.439eV) - 0.5616046E+00 ( 15.282eV) - 0.5515466E+00 ( 15.008eV) - 0.5256504E+00 ( 14.304eV) - 0.5115195E+00 ( 13.919eV) - 0.4932275E+00 ( 13.422eV) - 0.4885688E+00 ( 13.295eV) - 0.4747199E+00 ( 12.918eV) - 0.4652412E+00 ( 12.660eV) - 0.4565302E+00 ( 12.423eV) - 0.4519467E+00 ( 12.298eV) - 0.4461253E+00 ( 12.140eV) - 0.4341405E+00 ( 11.814eV) - 0.4158930E+00 ( 11.317eV) - 0.4139294E+00 ( 11.264eV) - 0.3873954E+00 ( 10.542eV) - 0.3610633E+00 ( 9.825eV) - 0.3503127E+00 ( 9.533eV) - 0.3392026E+00 ( 9.230eV) - 0.3316529E+00 ( 9.025eV) - 0.3196816E+00 ( 8.699eV) - 0.3046284E+00 ( 8.289eV) - 0.3014423E+00 ( 8.203eV) - 0.2879835E+00 ( 7.836eV) - 0.2809769E+00 ( 7.646eV) - 0.2591250E+00 ( 7.051eV) - 0.2362532E+00 ( 6.429eV) - 0.2142395E+00 ( 5.830eV) - 0.2064066E+00 ( 5.617eV) - 0.1761613E+00 ( 4.794eV) - 0.1759007E+00 ( 4.787eV) - 0.1685522E+00 ( 4.587eV) - 0.1295652E+00 ( 3.526eV) - -0.6441327E-01 ( -1.753eV) - -0.7632686E-01 ( -2.077eV) - -0.1241645E+00 ( -3.379eV) - -0.1412748E+00 ( -3.844eV) - -0.1524034E+00 ( -4.147eV) - -0.1778163E+00 ( -4.839eV) - -0.1802014E+00 ( -4.904eV) - -0.2268916E+00 ( -6.174eV) - -0.2465535E+00 ( -6.709eV) - -0.2776948E+00 ( -7.557eV) - -0.3003693E+00 ( -8.174eV) - -0.4040167E+00 ( -10.994eV) - - Total PSPW energy : -0.2088756493E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317917E+01 - main loop : 0.124976E+02 - epilogue : 0.393209E-01 - total : 0.157161E+02 - cputime/step: 0.150574E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103314E+00 0.124475E-02 - dot products : 0.232369E+01 0.279962E-01 - geodesic : 0.221555E+01 0.266934E-01 - ffm_dgemm : 0.454240E+00 0.547277E-02 - fmf_dgemm : 0.180574E+01 0.217559E-01 - m_diagonalize : 0.428607E-01 0.516395E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297085E+00 0.357934E-02 - local pseudopotentials : 0.662088E-03 0.797697E-05 - non-local pseudopotentials : 0.304388E+01 0.366733E-01 - hartree potentials : 0.117764E-01 0.141885E-03 - ion-ion interaction : 0.119747E+01 0.144274E-01 - structure factors : 0.964937E-01 0.116257E-02 - phase factors : 0.500679E-04 0.603228E-06 - masking and packing : 0.419200E+00 0.505061E-02 - queue fft : 0.392290E+01 0.472639E-01 - queue fft (serial) : 0.213255E+01 0.256934E-01 - queue fft (message passing): 0.148668E+01 0.179119E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:34:56 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:34:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.923 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193001 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:34:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755748E+03 -0.10642E-07 0.83920E-06 - 20 -0.2088755748E+03 -0.95434E-09 0.63006E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755748E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304821838E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544256959E+02 ( 0.94672E+00/electron) - exc-corr energy : -0.5276623260E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019452996E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490934535E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445212824E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178783315E+01 ( -0.87058E-01/electron) - V_Coul (planewave) : 0.9088513918E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823030856E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454109296E+00 - - orbital energies: - 0.6085411E+00 ( 16.559eV) - 0.6014274E+00 ( 16.366eV) - 0.5983394E+00 ( 16.282eV) - 0.5673386E+00 ( 15.438eV) - 0.5615807E+00 ( 15.282eV) - 0.5515442E+00 ( 15.008eV) - 0.5255987E+00 ( 14.302eV) - 0.5115005E+00 ( 13.919eV) - 0.4931936E+00 ( 13.421eV) - 0.4885566E+00 ( 13.294eV) - 0.4747377E+00 ( 12.918eV) - 0.4652255E+00 ( 12.660eV) - 0.4565121E+00 ( 12.422eV) - 0.4519120E+00 ( 12.297eV) - 0.4461542E+00 ( 12.141eV) - 0.4341125E+00 ( 11.813eV) - 0.4158901E+00 ( 11.317eV) - 0.4138802E+00 ( 11.262eV) - 0.3873708E+00 ( 10.541eV) - 0.3610494E+00 ( 9.825eV) - 0.3502982E+00 ( 9.532eV) - 0.3391806E+00 ( 9.230eV) - 0.3316300E+00 ( 9.024eV) - 0.3196547E+00 ( 8.698eV) - 0.3045935E+00 ( 8.288eV) - 0.3014299E+00 ( 8.202eV) - 0.2880109E+00 ( 7.837eV) - 0.2809576E+00 ( 7.645eV) - 0.2591319E+00 ( 7.051eV) - 0.2362334E+00 ( 6.428eV) - 0.2142293E+00 ( 5.830eV) - 0.2064012E+00 ( 5.617eV) - 0.1761654E+00 ( 4.794eV) - 0.1758786E+00 ( 4.786eV) - 0.1685591E+00 ( 4.587eV) - 0.1295477E+00 ( 3.525eV) - -0.6441357E-01 ( -1.753eV) - -0.7634527E-01 ( -2.077eV) - -0.1241860E+00 ( -3.379eV) - -0.1412855E+00 ( -3.845eV) - -0.1523983E+00 ( -4.147eV) - -0.1778475E+00 ( -4.840eV) - -0.1801962E+00 ( -4.903eV) - -0.2268963E+00 ( -6.174eV) - -0.2465755E+00 ( -6.710eV) - -0.2777101E+00 ( -7.557eV) - -0.3003770E+00 ( -8.174eV) - -0.4040266E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755748E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310551E+01 - main loop : 0.563902E+01 - epilogue : 0.365310E-01 - total : 0.878106E+01 - cputime/step: 0.156639E+00 ( 36 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.475008E-01 0.131947E-02 - dot products : 0.101674E+01 0.282427E-01 - geodesic : 0.103234E+01 0.286760E-01 - ffm_dgemm : 0.209373E+00 0.581590E-02 - fmf_dgemm : 0.804367E+00 0.223435E-01 - m_diagonalize : 0.200558E-01 0.557105E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.129396E+00 0.359434E-02 - local pseudopotentials : 0.702143E-03 0.195040E-04 - non-local pseudopotentials : 0.128220E+01 0.356166E-01 - hartree potentials : 0.497651E-02 0.138236E-03 - ion-ion interaction : 0.602101E+00 0.167250E-01 - structure factors : 0.442121E-01 0.122811E-02 - phase factors : 0.622272E-04 0.172853E-05 - masking and packing : 0.201780E+00 0.560501E-02 - queue fft : 0.174096E+01 0.483599E-01 - queue fft (serial) : 0.936931E+00 0.260259E-01 - queue fft (message passing): 0.673602E+00 0.187112E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.264 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.659 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.817 beta= 92.249 gamma= 92.913 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192747 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088860592E+03 -0.19967E-06 0.14431E-04 - 20 -0.2088860597E+03 -0.49414E-08 0.13916E-07 - 30 -0.2088860597E+03 -0.74783E-09 0.86082E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088860597E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2304499171E+02 ( 0.48010E+00/electron) - hartree energy : 0.4545224766E+02 ( 0.94692E+00/electron) - exc-corr energy : -0.5276776790E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019434006E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1491158033E+03 ( 0.31066E+01/electron) - V_local (planewave) : -0.1445512849E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4191657222E+01 ( -0.87326E-01/electron) - V_Coul (planewave) : 0.9090449532E+02 ( 0.18938E+01/electron) - V_xc. (planewave) : -0.6823236476E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454557384E+00 - - orbital energies: - 0.6077918E+00 ( 16.539eV) - 0.6014586E+00 ( 16.367eV) - 0.5983807E+00 ( 16.283eV) - 0.5672798E+00 ( 15.437eV) - 0.5614915E+00 ( 15.279eV) - 0.5513495E+00 ( 15.003eV) - 0.5253208E+00 ( 14.295eV) - 0.5115250E+00 ( 13.919eV) - 0.4933714E+00 ( 13.425eV) - 0.4887312E+00 ( 13.299eV) - 0.4746826E+00 ( 12.917eV) - 0.4648518E+00 ( 12.649eV) - 0.4565274E+00 ( 12.423eV) - 0.4517955E+00 ( 12.294eV) - 0.4462198E+00 ( 12.142eV) - 0.4340286E+00 ( 11.811eV) - 0.4158921E+00 ( 11.317eV) - 0.4137829E+00 ( 11.260eV) - 0.3874500E+00 ( 10.543eV) - 0.3610652E+00 ( 9.825eV) - 0.3502430E+00 ( 9.531eV) - 0.3391991E+00 ( 9.230eV) - 0.3316504E+00 ( 9.025eV) - 0.3196128E+00 ( 8.697eV) - 0.3044559E+00 ( 8.285eV) - 0.3012885E+00 ( 8.199eV) - 0.2880487E+00 ( 7.838eV) - 0.2809554E+00 ( 7.645eV) - 0.2591499E+00 ( 7.052eV) - 0.2362346E+00 ( 6.428eV) - 0.2141902E+00 ( 5.828eV) - 0.2063453E+00 ( 5.615eV) - 0.1761281E+00 ( 4.793eV) - 0.1758887E+00 ( 4.786eV) - 0.1683631E+00 ( 4.581eV) - 0.1293009E+00 ( 3.518eV) - -0.6432043E-01 ( -1.750eV) - -0.7629820E-01 ( -2.076eV) - -0.1241284E+00 ( -3.378eV) - -0.1412020E+00 ( -3.842eV) - -0.1523069E+00 ( -4.145eV) - -0.1778209E+00 ( -4.839eV) - -0.1801310E+00 ( -4.902eV) - -0.2267942E+00 ( -6.171eV) - -0.2465379E+00 ( -6.709eV) - -0.2776938E+00 ( -7.556eV) - -0.3003204E+00 ( -8.172eV) - -0.4040007E+00 ( -10.994eV) - - Total PSPW energy : -0.2088860597E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311564E+01 - main loop : 0.897717E+01 - epilogue : 0.378540E-01 - total : 0.121307E+02 - cputime/step: 0.157494E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.699697E-01 0.122754E-02 - dot products : 0.171434E+01 0.300762E-01 - geodesic : 0.168176E+01 0.295045E-01 - ffm_dgemm : 0.314612E+00 0.551952E-02 - fmf_dgemm : 0.126457E+01 0.221854E-01 - m_diagonalize : 0.299432E-01 0.525320E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.203465E+00 0.356956E-02 - local pseudopotentials : 0.556946E-03 0.977098E-05 - non-local pseudopotentials : 0.221388E+01 0.388400E-01 - hartree potentials : 0.828576E-02 0.145364E-03 - ion-ion interaction : 0.895106E+00 0.157036E-01 - structure factors : 0.712168E-01 0.124942E-02 - phase factors : 0.648499E-04 0.113772E-05 - masking and packing : 0.278396E+00 0.488414E-02 - queue fft : 0.266951E+01 0.468335E-01 - queue fft (serial) : 0.145859E+01 0.255893E-01 - queue fft (message passing): 0.100017E+01 0.175469E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99994634205039 47.99999999999999 5.3657949607099908E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.923 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193001 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755747E+03 -0.17763E-06 0.14860E-04 - 20 -0.2088755751E+03 -0.40097E-08 0.11511E-07 - 30 -0.2088755751E+03 -0.84529E-09 0.59879E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755751E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304821291E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544257958E+02 ( 0.94672E+00/electron) - exc-corr energy : -0.5276623305E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019452846E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490934525E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445213063E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178783231E+01 ( -0.87058E-01/electron) - V_Coul (planewave) : 0.9088515916E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823030923E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454109653E+00 - - orbital energies: - 0.6085416E+00 ( 16.559eV) - 0.6014273E+00 ( 16.366eV) - 0.5983399E+00 ( 16.282eV) - 0.5673390E+00 ( 15.438eV) - 0.5615806E+00 ( 15.282eV) - 0.5515447E+00 ( 15.008eV) - 0.5255989E+00 ( 14.302eV) - 0.5115008E+00 ( 13.919eV) - 0.4931935E+00 ( 13.421eV) - 0.4885567E+00 ( 13.294eV) - 0.4747377E+00 ( 12.918eV) - 0.4652252E+00 ( 12.660eV) - 0.4565123E+00 ( 12.422eV) - 0.4519121E+00 ( 12.297eV) - 0.4461540E+00 ( 12.141eV) - 0.4341124E+00 ( 11.813eV) - 0.4158902E+00 ( 11.317eV) - 0.4138807E+00 ( 11.262eV) - 0.3873709E+00 ( 10.541eV) - 0.3610494E+00 ( 9.825eV) - 0.3502987E+00 ( 9.532eV) - 0.3391804E+00 ( 9.230eV) - 0.3316300E+00 ( 9.024eV) - 0.3196542E+00 ( 8.698eV) - 0.3045931E+00 ( 8.288eV) - 0.3014294E+00 ( 8.202eV) - 0.2880108E+00 ( 7.837eV) - 0.2809573E+00 ( 7.645eV) - 0.2591322E+00 ( 7.051eV) - 0.2362335E+00 ( 6.428eV) - 0.2142289E+00 ( 5.830eV) - 0.2064007E+00 ( 5.616eV) - 0.1761648E+00 ( 4.794eV) - 0.1758784E+00 ( 4.786eV) - 0.1685580E+00 ( 4.587eV) - 0.1295470E+00 ( 3.525eV) - -0.6441305E-01 ( -1.753eV) - -0.7634494E-01 ( -2.077eV) - -0.1241855E+00 ( -3.379eV) - -0.1412855E+00 ( -3.845eV) - -0.1523983E+00 ( -4.147eV) - -0.1778479E+00 ( -4.840eV) - -0.1801967E+00 ( -4.903eV) - -0.2268958E+00 ( -6.174eV) - -0.2465760E+00 ( -6.710eV) - -0.2777104E+00 ( -7.557eV) - -0.3003775E+00 ( -8.174eV) - -0.4040274E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755751E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313803E+01 - main loop : 0.830973E+01 - epilogue : 0.367260E-01 - total : 0.114845E+02 - cputime/step: 0.153884E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.680957E-01 0.126103E-02 - dot products : 0.152213E+01 0.281876E-01 - geodesic : 0.143031E+01 0.264872E-01 - ffm_dgemm : 0.305123E+00 0.565043E-02 - fmf_dgemm : 0.118516E+01 0.219475E-01 - m_diagonalize : 0.289135E-01 0.535435E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.192796E+00 0.357030E-02 - local pseudopotentials : 0.647068E-03 0.119827E-04 - non-local pseudopotentials : 0.201423E+01 0.373006E-01 - hartree potentials : 0.791335E-02 0.146544E-03 - ion-ion interaction : 0.898953E+00 0.166473E-01 - structure factors : 0.685947E-01 0.127027E-02 - phase factors : 0.538826E-04 0.997826E-06 - masking and packing : 0.271335E+00 0.502472E-02 - queue fft : 0.254100E+01 0.470556E-01 - queue fft (serial) : 0.138571E+01 0.256613E-01 - queue fft (message passing): 0.957889E+00 0.177387E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:28 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.923 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63193001 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755755E+03 -0.36565E-10 0.16792E-08 - 20 -0.2088755755E+03 -0.13286E-09 0.32992E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755755E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304820622E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544260300E+02 ( 0.94672E+00/electron) - exc-corr energy : -0.5276623129E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019452545E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490934458E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445213523E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178786153E+01 ( -0.87058E-01/electron) - V_Coul (planewave) : 0.9088520601E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823030706E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454110031E+00 - - orbital energies: - 0.6085409E+00 ( 16.559eV) - 0.6014273E+00 ( 16.366eV) - 0.5983394E+00 ( 16.282eV) - 0.5673393E+00 ( 15.438eV) - 0.5615802E+00 ( 15.281eV) - 0.5515449E+00 ( 15.008eV) - 0.5255985E+00 ( 14.302eV) - 0.5115016E+00 ( 13.919eV) - 0.4931931E+00 ( 13.421eV) - 0.4885565E+00 ( 13.294eV) - 0.4747372E+00 ( 12.918eV) - 0.4652253E+00 ( 12.660eV) - 0.4565128E+00 ( 12.422eV) - 0.4519123E+00 ( 12.297eV) - 0.4461531E+00 ( 12.141eV) - 0.4341117E+00 ( 11.813eV) - 0.4158905E+00 ( 11.317eV) - 0.4138811E+00 ( 11.262eV) - 0.3873714E+00 ( 10.541eV) - 0.3610492E+00 ( 9.825eV) - 0.3502983E+00 ( 9.532eV) - 0.3391801E+00 ( 9.230eV) - 0.3316294E+00 ( 9.024eV) - 0.3196544E+00 ( 8.698eV) - 0.3045930E+00 ( 8.288eV) - 0.3014292E+00 ( 8.202eV) - 0.2880111E+00 ( 7.837eV) - 0.2809569E+00 ( 7.645eV) - 0.2591326E+00 ( 7.051eV) - 0.2362341E+00 ( 6.428eV) - 0.2142287E+00 ( 5.830eV) - 0.2064008E+00 ( 5.616eV) - 0.1761649E+00 ( 4.794eV) - 0.1758780E+00 ( 4.786eV) - 0.1685580E+00 ( 4.587eV) - 0.1295470E+00 ( 3.525eV) - -0.6441358E-01 ( -1.753eV) - -0.7634513E-01 ( -2.077eV) - -0.1241857E+00 ( -3.379eV) - -0.1412859E+00 ( -3.845eV) - -0.1523985E+00 ( -4.147eV) - -0.1778477E+00 ( -4.840eV) - -0.1801967E+00 ( -4.903eV) - -0.2268958E+00 ( -6.174eV) - -0.2465752E+00 ( -6.710eV) - -0.2777104E+00 ( -7.557eV) - -0.3003777E+00 ( -8.174eV) - -0.4040274E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755755E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223178E+00 - main loop : 0.444172E+01 - epilogue : 0.408552E-01 - total : 0.470575E+01 - cputime/step: 0.164508E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.348637E-01 0.129125E-02 - dot products : 0.818129E+00 0.303011E-01 - geodesic : 0.735317E+00 0.272340E-01 - ffm_dgemm : 0.138602E+00 0.513339E-02 - fmf_dgemm : 0.536136E+00 0.198569E-01 - m_diagonalize : 0.136573E-01 0.505827E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.963824E-01 0.356972E-02 - local pseudopotentials : 0.565052E-03 0.209279E-04 - non-local pseudopotentials : 0.107281E+01 0.397337E-01 - hartree potentials : 0.406504E-02 0.150557E-03 - ion-ion interaction : 0.604702E+00 0.223964E-01 - structure factors : 0.418553E-01 0.155020E-02 - phase factors : 0.588894E-04 0.218109E-05 - masking and packing : 0.140497E+00 0.520361E-02 - queue fft : 0.126931E+01 0.470116E-01 - queue fft (serial) : 0.693292E+00 0.256775E-01 - queue fft (message passing): 0.475206E+00 0.176002E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:33 2011 <<< -warning: line search wanted E= -208.886132 found E= -208.875649 Giving up search, set alpha= 0.00 - - -------- - Step 137 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18255668 5.14877409 3.34667091 - 2 Si 14.0000 4.04781586 6.09731583 7.04501534 - 3 Si 14.0000 1.11714963 9.96534477 4.31804066 - 4 Si 14.0000 4.11322291 1.28074514 6.07364559 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.75428216 8.10895156 8.86750177 - 7 Mg 12.0000 4.47609038 3.13713836 1.52418449 - 8 O 8.0000 0.57755449 8.39625023 1.83878521 - 9 O 8.0000 4.65281805 2.84983969 8.55290104 - 10 O 8.0000 3.49524017 6.96591143 4.08835713 - 11 O 8.0000 1.73513237 4.28017849 6.30332913 - 12 O 8.0000 1.58073649 4.52258022 0.51327318 - 13 O 8.0000 3.64963605 6.72350970 9.87841308 - 14 O 8.0000 1.83861332 1.46056385 2.56701287 - 15 O 8.0000 3.39175923 9.78552607 7.82467338 - 16 O 8.0000 4.73779558 10.59715784 3.77213557 - 17 O 8.0000 0.49257696 0.64893208 6.61955068 - 18 O 8.0000 -0.00828745 7.59481494 5.80596917 - 19 O 8.0000 5.23865999 3.65127498 4.58571709 - 20 H 1.0000 4.87005182 7.42068893 2.64217784 - 21 H 1.0000 0.36032072 3.82540099 7.74950841 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.920 - omega= 719.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.265 0.625 > - a2=< -0.136 11.079 0.108 > - a3=< -1.276 0.431 9.658 > - reciprocal: b1=< 0.935 0.010 0.123 > - b2=< 0.025 0.568 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.081 c= 9.752 - alpha= 86.816 beta= 92.250 gamma= 92.920 - omega= 719.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63192938 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088755623E+03 -0.28977E-09 0.24844E-07 - 20 -0.2088755623E+03 -0.19044E-09 0.13254E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:35:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088755623E+03 ( -0.99465E+01/ion) - total orbital energy: 0.2304799209E+02 ( 0.48017E+00/electron) - hartree energy : 0.4544277040E+02 ( 0.94672E+00/electron) - exc-corr energy : -0.5276611445E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2019448249E+03 ( -0.96164E+01/ion) - - kinetic (planewave) : 0.1490928592E+03 ( 0.31061E+01/electron) - V_local (planewave) : -0.1445215601E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4178692422E+01 ( -0.87056E-01/electron) - V_Coul (planewave) : 0.9088554080E+02 ( 0.18934E+01/electron) - V_xc. (planewave) : -0.6823015534E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8454118311E+00 - - orbital energies: - 0.6085387E+00 ( 16.559eV) - 0.6014274E+00 ( 16.366eV) - 0.5983382E+00 ( 16.282eV) - 0.5673351E+00 ( 15.438eV) - 0.5615766E+00 ( 15.281eV) - 0.5515441E+00 ( 15.008eV) - 0.5255904E+00 ( 14.302eV) - 0.5114972E+00 ( 13.919eV) - 0.4931879E+00 ( 13.420eV) - 0.4885547E+00 ( 13.294eV) - 0.4747407E+00 ( 12.918eV) - 0.4652226E+00 ( 12.659eV) - 0.4565090E+00 ( 12.422eV) - 0.4519060E+00 ( 12.297eV) - 0.4461590E+00 ( 12.141eV) - 0.4341079E+00 ( 11.813eV) - 0.4158895E+00 ( 11.317eV) - 0.4138721E+00 ( 11.262eV) - 0.3873664E+00 ( 10.541eV) - 0.3610471E+00 ( 9.825eV) - 0.3502963E+00 ( 9.532eV) - 0.3391768E+00 ( 9.230eV) - 0.3316263E+00 ( 9.024eV) - 0.3196497E+00 ( 8.698eV) - 0.3045873E+00 ( 8.288eV) - 0.3014276E+00 ( 8.202eV) - 0.2880152E+00 ( 7.837eV) - 0.2809542E+00 ( 7.645eV) - 0.2591330E+00 ( 7.051eV) - 0.2362298E+00 ( 6.428eV) - 0.2142272E+00 ( 5.829eV) - 0.2063998E+00 ( 5.616eV) - 0.1761655E+00 ( 4.794eV) - 0.1758749E+00 ( 4.786eV) - 0.1685594E+00 ( 4.587eV) - 0.1295442E+00 ( 3.525eV) - -0.6441294E-01 ( -1.753eV) - -0.7634806E-01 ( -2.078eV) - -0.1241894E+00 ( -3.379eV) - -0.1412875E+00 ( -3.845eV) - -0.1523975E+00 ( -4.147eV) - -0.1778531E+00 ( -4.840eV) - -0.1801957E+00 ( -4.903eV) - -0.2268968E+00 ( -6.174eV) - -0.2465797E+00 ( -6.710eV) - -0.2777131E+00 ( -7.557eV) - -0.3003789E+00 ( -8.174eV) - -0.4040289E+00 ( -10.994eV) - - Total PSPW energy : -0.2088755623E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00303 0.00337 -0.00485 ) - 2 Si ( -0.00303 -0.00337 0.00485 ) - 3 Si ( 0.00105 -0.00252 -0.00274 ) - 4 Si ( -0.00105 0.00252 0.00274 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00114 0.00409 -0.00012 ) - 7 Mg ( -0.00114 -0.00409 0.00012 ) - 8 O ( -0.00364 -0.01937 -0.00954 ) - 9 O ( 0.00364 0.01937 0.00954 ) - 10 O ( -0.01064 0.00293 0.01562 ) - 11 O ( 0.01064 -0.00293 -0.01562 ) - 12 O ( -0.00720 0.00273 0.02562 ) - 13 O ( 0.00720 -0.00273 -0.02562 ) - 14 O ( -0.02505 -0.01009 0.00354 ) - 15 O ( 0.02505 0.01009 -0.00354 ) - 16 O ( -0.02582 -0.00149 0.01610 ) - 17 O ( 0.02582 0.00149 -0.01610 ) - 18 O ( 0.00155 -0.00321 0.00795 ) - 19 O ( -0.00155 0.00321 -0.00795 ) - 20 H ( -0.00220 -0.00182 -0.00052 ) - 21 H ( 0.00220 0.00182 0.00052 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.823655E-01 - |F|/nion = 0.392217E-02 - max|Fatom|= 0.304655E-01 ( 1.567eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.00912 0.01921 -0.00247 ) - ( 0.03100 -0.00757 -0.00184 ) - ( 0.00117 -0.00063 0.01873 ) - =================================================== - |S| = 0.42809E-01 - pressure = 0.676E-02 au - = 0.199E+01 Mbar - = 0.199E+03 GPa - = 0.196E+07 atm - - - dE/da = 0.00796 - dE/db = -0.00781 - dE/dc = 0.01879 - dE/dalpha = 0.02607 - dE/dbeta = 0.00019 - dE/dgamma = -0.20932 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314715E+01 - main loop : 0.910966E+01 - epilogue : 0.408051E-01 - total : 0.122976E+02 - cputime/step: 0.325345E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.619075E-01 0.221098E-02 - dot products : 0.100145E+01 0.357660E-01 - geodesic : 0.655996E+00 0.234284E-01 - ffm_dgemm : 0.137029E+00 0.489389E-02 - fmf_dgemm : 0.546889E+00 0.195318E-01 - m_diagonalize : 0.138252E-01 0.493756E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.100339E+00 0.358355E-02 - local pseudopotentials : 0.448084E-02 0.160030E-03 - non-local pseudopotentials : 0.144000E+01 0.514287E-01 - hartree potentials : 0.421214E-02 0.150434E-03 - ion-ion interaction : 0.155178E+01 0.554207E-01 - structure factors : 0.584457E-01 0.208735E-02 - phase factors : 0.579357E-04 0.206913E-05 - masking and packing : 0.158909E+00 0.567532E-02 - queue fft : 0.130500E+01 0.466073E-01 - queue fft (serial) : 0.716294E+00 0.255819E-01 - queue fft (message passing): 0.486007E+00 0.173574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:35:45 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 137 -208.87556230 1.1D-02 0.25782 0.08762 0.00003 0.00022 9905.3 - ok ok - - Forcing step in negative mode 1 eval=-9.9D+04 grad= 3.7D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.6D+00 grad= 5.0D-04 step=-9.0D-03 - Forcing step in negative mode 3 eval=-1.8D+00 grad= 1.6D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-8.7D-01 grad= 3.4D-02 step=-3.9D-02 - Taking step in negative mode 5 eval=-2.1D-01 grad=-2.0D-03 step= 9.7D-03 - Limiting step in negative mode 6 eval=-5.2D-03 grad=-9.0D-03 step= 9.0D-02 - Restricting overall step due to large component. alpha= 0.96 - Restricting overall step due to uphill motion. alpha= 0.48 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:35:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.643 -0.269 0.623 > - a2=< -0.155 11.092 0.109 > - a3=< -1.276 0.433 9.655 > - reciprocal: b1=< 0.935 0.012 0.123 > - b2=< 0.025 0.567 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.093 c= 9.749 - alpha= 86.797 beta= 92.267 gamma= 93.055 - omega= 719.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63153096 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:35:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088787824E+03 -0.23159E-04 0.43387E-02 - 20 -0.2088788233E+03 -0.35551E-06 0.13632E-05 - 30 -0.2088788240E+03 -0.55171E-08 0.13923E-07 - 40 -0.2088788240E+03 -0.84476E-09 0.21211E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088788240E+03 ( -0.99466E+01/ion) - total orbital energy: 0.2300396351E+02 ( 0.47925E+00/electron) - hartree energy : 0.4552947996E+02 ( 0.94853E+00/electron) - exc-corr energy : -0.5276426812E+02 ( -0.10993E+01/electron) - ion-ion energy : -0.2018173065E+03 ( -0.96103E+01/ion) - - kinetic (planewave) : 0.1490823593E+03 ( 0.31059E+01/electron) - V_local (planewave) : -0.1447296980E+03 ( -0.30152E+01/electron) - V_nl (planewave) : -0.4179390602E+01 ( -0.87071E-01/electron) - V_Coul (planewave) : 0.9105895992E+02 ( 0.18971E+01/electron) - V_xc. (planewave) : -0.6822826709E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8456962740E+00 - - orbital energies: - 0.6084768E+00 ( 16.558eV) - 0.6005430E+00 ( 16.342eV) - 0.5968205E+00 ( 16.240eV) - 0.5667647E+00 ( 15.423eV) - 0.5610745E+00 ( 15.268eV) - 0.5496475E+00 ( 14.957eV) - 0.5251121E+00 ( 14.289eV) - 0.5113823E+00 ( 13.916eV) - 0.4931972E+00 ( 13.421eV) - 0.4883474E+00 ( 13.289eV) - 0.4735898E+00 ( 12.887eV) - 0.4647635E+00 ( 12.647eV) - 0.4564339E+00 ( 12.420eV) - 0.4524468E+00 ( 12.312eV) - 0.4453496E+00 ( 12.119eV) - 0.4338712E+00 ( 11.806eV) - 0.4158788E+00 ( 11.317eV) - 0.4131339E+00 ( 11.242eV) - 0.3875838E+00 ( 10.547eV) - 0.3607050E+00 ( 9.815eV) - 0.3499601E+00 ( 9.523eV) - 0.3389227E+00 ( 9.223eV) - 0.3312391E+00 ( 9.014eV) - 0.3187960E+00 ( 8.675eV) - 0.3039165E+00 ( 8.270eV) - 0.3009253E+00 ( 8.189eV) - 0.2875021E+00 ( 7.823eV) - 0.2802110E+00 ( 7.625eV) - 0.2581887E+00 ( 7.026eV) - 0.2361348E+00 ( 6.426eV) - 0.2132289E+00 ( 5.802eV) - 0.2060861E+00 ( 5.608eV) - 0.1760862E+00 ( 4.792eV) - 0.1760839E+00 ( 4.792eV) - 0.1678539E+00 ( 4.568eV) - 0.1294000E+00 ( 3.521eV) - -0.6565765E-01 ( -1.787eV) - -0.7661480E-01 ( -2.085eV) - -0.1244996E+00 ( -3.388eV) - -0.1414842E+00 ( -3.850eV) - -0.1529580E+00 ( -4.162eV) - -0.1779847E+00 ( -4.843eV) - -0.1808174E+00 ( -4.920eV) - -0.2276408E+00 ( -6.194eV) - -0.2465385E+00 ( -6.709eV) - -0.2782236E+00 ( -7.571eV) - -0.3008389E+00 ( -8.186eV) - -0.4044175E+00 ( -11.005eV) - - Total PSPW energy : -0.2088788240E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316944E+01 - main loop : 0.122126E+02 - epilogue : 0.364492E-01 - total : 0.154185E+02 - cputime/step: 0.154590E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.965369E-01 0.122199E-02 - dot products : 0.229561E+01 0.290583E-01 - geodesic : 0.223940E+01 0.283469E-01 - ffm_dgemm : 0.434839E+00 0.550429E-02 - fmf_dgemm : 0.176907E+01 0.223933E-01 - m_diagonalize : 0.414863E-01 0.525143E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282051E+00 0.357026E-02 - local pseudopotentials : 0.648022E-03 0.820281E-05 - non-local pseudopotentials : 0.303380E+01 0.384025E-01 - hartree potentials : 0.114341E-01 0.144735E-03 - ion-ion interaction : 0.119939E+01 0.151821E-01 - structure factors : 0.964503E-01 0.122089E-02 - phase factors : 0.557899E-04 0.706202E-06 - masking and packing : 0.377342E+00 0.477648E-02 - queue fft : 0.367808E+01 0.465580E-01 - queue fft (serial) : 0.201603E+01 0.255193E-01 - queue fft (message passing): 0.137302E+01 0.173800E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:01 2011 <<< - Line search: - step= 0.48 grad=-4.9D-03 hess=-3.9D-03 energy= -208.878824 mode=negative - new step= 0.96 predicted energy= -208.883913 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987758040739 47.99999999999999 1.2241959261416469E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.274 0.622 > - a2=< -0.173 11.104 0.109 > - a3=< -1.276 0.434 9.653 > - reciprocal: b1=< 0.935 0.013 0.123 > - b2=< 0.025 0.566 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.106 c= 9.746 - alpha= 86.778 beta= 92.283 gamma= 93.189 - omega= 720.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63113241 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088824403E+03 -0.25053E-04 0.43379E-02 - 20 -0.2088824851E+03 -0.39507E-06 0.16401E-05 - 30 -0.2088824858E+03 -0.59868E-08 0.15681E-07 - 40 -0.2088824858E+03 -0.91705E-09 0.23732E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088824858E+03 ( -0.99468E+01/ion) - total orbital energy: 0.2295841811E+02 ( 0.47830E+00/electron) - hartree energy : 0.4561878098E+02 ( 0.95039E+00/electron) - exc-corr energy : -0.5276251910E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2016860928E+03 ( -0.96041E+01/ion) - - kinetic (planewave) : 0.1490727509E+03 ( 0.31057E+01/electron) - V_local (planewave) : -0.1449473410E+03 ( -0.30197E+01/electron) - V_nl (planewave) : -0.4178064855E+01 ( -0.87043E-01/electron) - V_Coul (planewave) : 0.9123756197E+02 ( 0.19008E+01/electron) - V_xc. (planewave) : -0.6822648894E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8459918532E+00 - - orbital energies: - 0.6084370E+00 ( 16.557eV) - 0.5993417E+00 ( 16.309eV) - 0.5950260E+00 ( 16.192eV) - 0.5658562E+00 ( 15.398eV) - 0.5604772E+00 ( 15.251eV) - 0.5483019E+00 ( 14.920eV) - 0.5246384E+00 ( 14.276eV) - 0.5113352E+00 ( 13.914eV) - 0.4929139E+00 ( 13.413eV) - 0.4880464E+00 ( 13.281eV) - 0.4723619E+00 ( 12.854eV) - 0.4646598E+00 ( 12.644eV) - 0.4564559E+00 ( 12.421eV) - 0.4529359E+00 ( 12.325eV) - 0.4444142E+00 ( 12.093eV) - 0.4337209E+00 ( 11.802eV) - 0.4159888E+00 ( 11.320eV) - 0.4124439E+00 ( 11.223eV) - 0.3875516E+00 ( 10.546eV) - 0.3602288E+00 ( 9.802eV) - 0.3496240E+00 ( 9.514eV) - 0.3388469E+00 ( 9.221eV) - 0.3307219E+00 ( 8.999eV) - 0.3178957E+00 ( 8.650eV) - 0.3032607E+00 ( 8.252eV) - 0.3005657E+00 ( 8.179eV) - 0.2869093E+00 ( 7.807eV) - 0.2794945E+00 ( 7.605eV) - 0.2572064E+00 ( 6.999eV) - 0.2360131E+00 ( 6.422eV) - 0.2121034E+00 ( 5.772eV) - 0.2057866E+00 ( 5.600eV) - 0.1763188E+00 ( 4.798eV) - 0.1759965E+00 ( 4.789eV) - 0.1672877E+00 ( 4.552eV) - 0.1294127E+00 ( 3.522eV) - -0.6696791E-01 ( -1.822eV) - -0.7692812E-01 ( -2.093eV) - -0.1249027E+00 ( -3.399eV) - -0.1415936E+00 ( -3.853eV) - -0.1534676E+00 ( -4.176eV) - -0.1781403E+00 ( -4.847eV) - -0.1814924E+00 ( -4.939eV) - -0.2284452E+00 ( -6.216eV) - -0.2465764E+00 ( -6.710eV) - -0.2787904E+00 ( -7.586eV) - -0.3012549E+00 ( -8.198eV) - -0.4048110E+00 ( -11.016eV) - - Total PSPW energy : -0.2088824858E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312128E+01 - main loop : 0.120565E+02 - epilogue : 0.404530E-01 - total : 0.152182E+02 - cputime/step: 0.154571E+00 ( 78 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.974064E-01 0.124880E-02 - dot products : 0.221102E+01 0.283464E-01 - geodesic : 0.220842E+01 0.283130E-01 - ffm_dgemm : 0.446863E+00 0.572902E-02 - fmf_dgemm : 0.177886E+01 0.228058E-01 - m_diagonalize : 0.417361E-01 0.535079E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279515E+00 0.358353E-02 - local pseudopotentials : 0.715971E-03 0.917912E-05 - non-local pseudopotentials : 0.290139E+01 0.371974E-01 - hartree potentials : 0.108299E-01 0.138845E-03 - ion-ion interaction : 0.120469E+01 0.154448E-01 - structure factors : 0.937142E-01 0.120146E-02 - phase factors : 0.660419E-04 0.846692E-06 - masking and packing : 0.401670E+00 0.514961E-02 - queue fft : 0.370625E+01 0.475161E-01 - queue fft (serial) : 0.200771E+01 0.257399E-01 - queue fft (message passing): 0.141725E+01 0.181698E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:16 2011 <<< - - -------- - Step 138 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.16767381 5.15946179 3.34165094 - 2 Si 14.0000 4.02566228 6.10409343 7.04142475 - 3 Si 14.0000 1.08090696 9.98181710 4.31577205 - 4 Si 14.0000 4.11242913 1.28173812 6.06730364 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.72757408 8.12694519 8.86175024 - 7 Mg 12.0000 4.46576200 3.13661003 1.52132545 - 8 O 8.0000 0.54015753 8.39678183 1.83902286 - 9 O 8.0000 4.65317856 2.86677339 8.54405283 - 10 O 8.0000 3.46190493 6.96489554 4.08477285 - 11 O 8.0000 1.73143116 4.29865968 6.29830284 - 12 O 8.0000 1.57157948 4.53896268 0.51159809 - 13 O 8.0000 3.62175660 6.72459254 9.87147759 - 14 O 8.0000 1.81847924 1.43771278 2.56514347 - 15 O 8.0000 3.37485684 9.82584244 7.81793221 - 16 O 8.0000 4.67927937 10.58855883 3.76900501 - 17 O 8.0000 0.51405672 0.67499639 6.61407068 - 18 O 8.0000 -0.03395163 7.60966812 5.80265735 - 19 O 8.0000 5.22728772 3.65388710 4.58041834 - 20 H 1.0000 4.84229759 7.43029759 2.63854050 - 21 H 1.0000 0.35103850 3.83325764 7.74453518 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.642 -0.274 0.622 > - a2=< -0.173 11.104 0.109 > - a3=< -1.276 0.434 9.653 > - a= 6.677 b= 11.106 c= 9.746 - alpha= 86.778 beta= 92.283 gamma= 93.189 - omega= 720.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.013 0.123 > - b2=< 0.025 0.566 -0.022 > - b3=< -0.061 -0.007 0.643 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:16 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.274 0.622 > - a2=< -0.173 11.104 0.109 > - a3=< -1.276 0.434 9.653 > - reciprocal: b1=< 0.935 0.013 0.123 > - b2=< 0.025 0.566 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.106 c= 9.746 - alpha= 86.778 beta= 92.283 gamma= 93.189 - omega= 720.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63113241 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088824858E+03 -0.35797E-09 0.35513E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088824858E+03 ( -0.99468E+01/ion) - total orbital energy: 0.2295841781E+02 ( 0.47830E+00/electron) - hartree energy : 0.4561878065E+02 ( 0.95039E+00/electron) - exc-corr energy : -0.5276251902E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2016860928E+03 ( -0.96041E+01/ion) - - kinetic (planewave) : 0.1490727504E+03 ( 0.31057E+01/electron) - V_local (planewave) : -0.1449473404E+03 ( -0.30197E+01/electron) - V_nl (planewave) : -0.4178064689E+01 ( -0.87043E-01/electron) - V_Coul (planewave) : 0.9123756130E+02 ( 0.19008E+01/electron) - V_xc. (planewave) : -0.6822648883E+02 ( -0.14214E+01/electron) - Virial Coefficient : -0.8459918547E+00 - - orbital energies: - 0.6084370E+00 ( 16.557eV) - 0.5993417E+00 ( 16.309eV) - 0.5950260E+00 ( 16.192eV) - 0.5658562E+00 ( 15.398eV) - 0.5604772E+00 ( 15.251eV) - 0.5483019E+00 ( 14.920eV) - 0.5246384E+00 ( 14.276eV) - 0.5113352E+00 ( 13.914eV) - 0.4929139E+00 ( 13.413eV) - 0.4880464E+00 ( 13.281eV) - 0.4723619E+00 ( 12.854eV) - 0.4646597E+00 ( 12.644eV) - 0.4564559E+00 ( 12.421eV) - 0.4529359E+00 ( 12.325eV) - 0.4444142E+00 ( 12.093eV) - 0.4337209E+00 ( 11.802eV) - 0.4159888E+00 ( 11.320eV) - 0.4124439E+00 ( 11.223eV) - 0.3875516E+00 ( 10.546eV) - 0.3602288E+00 ( 9.802eV) - 0.3496240E+00 ( 9.514eV) - 0.3388469E+00 ( 9.221eV) - 0.3307219E+00 ( 8.999eV) - 0.3178957E+00 ( 8.650eV) - 0.3032607E+00 ( 8.252eV) - 0.3005657E+00 ( 8.179eV) - 0.2869093E+00 ( 7.807eV) - 0.2794945E+00 ( 7.605eV) - 0.2572064E+00 ( 6.999eV) - 0.2360131E+00 ( 6.422eV) - 0.2121034E+00 ( 5.772eV) - 0.2057866E+00 ( 5.600eV) - 0.1763188E+00 ( 4.798eV) - 0.1759965E+00 ( 4.789eV) - 0.1672877E+00 ( 4.552eV) - 0.1294127E+00 ( 3.522eV) - -0.6696791E-01 ( -1.822eV) - -0.7692809E-01 ( -2.093eV) - -0.1249027E+00 ( -3.399eV) - -0.1415936E+00 ( -3.853eV) - -0.1534677E+00 ( -4.176eV) - -0.1781403E+00 ( -4.847eV) - -0.1814925E+00 ( -4.939eV) - -0.2284452E+00 ( -6.216eV) - -0.2465764E+00 ( -6.710eV) - -0.2787904E+00 ( -7.586eV) - -0.3012549E+00 ( -8.198eV) - -0.4048110E+00 ( -11.016eV) - - Total PSPW energy : -0.2088824858E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00070 0.00002 -0.00380 ) - 2 Si ( -0.00070 -0.00002 0.00380 ) - 3 Si ( -0.00013 -0.00462 0.00112 ) - 4 Si ( 0.00013 0.00462 -0.00112 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00547 0.00753 -0.00046 ) - 7 Mg ( -0.00547 -0.00753 0.00046 ) - 8 O ( -0.00669 -0.00029 -0.01155 ) - 9 O ( 0.00669 0.00029 0.01155 ) - 10 O ( -0.00172 0.01161 0.01937 ) - 11 O ( 0.00172 -0.01161 -0.01937 ) - 12 O ( -0.00052 -0.00558 0.03614 ) - 13 O ( 0.00052 0.00558 -0.03614 ) - 14 O ( -0.01780 0.01449 -0.00531 ) - 15 O ( 0.01780 -0.01449 0.00531 ) - 16 O ( -0.02610 0.02161 0.01464 ) - 17 O ( 0.02610 -0.02161 -0.01464 ) - 18 O ( 0.00030 0.01041 0.01181 ) - 19 O ( -0.00030 -0.01041 -0.01181 ) - 20 H ( -0.00208 -0.00070 -0.00122 ) - 21 H ( 0.00208 0.00070 0.00122 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.929971E-01 - |F|/nion = 0.442843E-02 - max|Fatom|= 0.369094E-01 ( 1.898eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.01444 0.01470 -0.00541 ) - ( 0.02313 -0.00124 -0.00240 ) - ( -0.00272 -0.00160 0.01873 ) - =================================================== - |S| = 0.36834E-01 - pressure = 0.106E-01 au - = 0.313E+01 Mbar - = 0.313E+03 GPa - = 0.309E+07 atm - - - dE/da = 0.01316 - dE/db = -0.00148 - dE/dc = 0.01915 - dE/dalpha = 0.03290 - dE/dbeta = 0.02889 - dE/dgamma = -0.15941 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.228980E+00 - main loop : 0.568229E+01 - epilogue : 0.402391E-01 - total : 0.595151E+01 - cputime/step: 0.142057E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.360427E-01 0.901067E-02 - dot products : 0.318446E+00 0.796114E-01 - geodesic : 0.465143E-01 0.116286E-01 - ffm_dgemm : 0.149066E-01 0.372666E-02 - fmf_dgemm : 0.439577E-01 0.109894E-01 - m_diagonalize : 0.251007E-02 0.627518E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144370E-01 0.360924E-02 - local pseudopotentials : 0.546288E-02 0.136572E-02 - non-local pseudopotentials : 0.517295E+00 0.129324E+00 - hartree potentials : 0.598669E-03 0.149667E-03 - ion-ion interaction : 0.127091E+01 0.317728E+00 - structure factors : 0.333345E-01 0.833362E-02 - phase factors : 0.669956E-04 0.167489E-04 - masking and packing : 0.520368E-01 0.130092E-01 - queue fft : 0.196139E+00 0.490348E-01 - queue fft (serial) : 0.104274E+00 0.260684E-01 - queue fft (message passing): 0.775814E-01 0.193954E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:22 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 138 -208.88248584 -6.9D-03 0.34707 0.10536 0.00549 0.03693 9941.9 - - - Forcing step in negative mode 1 eval=-4.6D+00 grad=-3.2D-03 step= 9.0D-03 - Taking step in negative mode 2 eval=-1.7D+00 grad= 1.8D-02 step=-1.1D-02 - Taking step in negative mode 3 eval=-8.5D-01 grad= 2.3D-02 step=-2.7D-02 - Taking step in negative mode 4 eval=-2.1D-01 grad=-2.4D-03 step= 1.1D-02 - Restricting overall step due to large component. alpha= 0.50 - Restricting overall step due to uphill motion. alpha= 0.45 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991948518230 47.99999999999999 8.0514817696553109E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.282 0.624 > - a2=< -0.200 11.187 0.109 > - a3=< -1.275 0.437 9.649 > - reciprocal: b1=< 0.935 0.016 0.123 > - b2=< 0.026 0.562 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.190 c= 9.743 - alpha= 86.743 beta= 92.263 gamma= 93.388 - omega= 725.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62802532 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088914172E+03 -0.25288E-04 0.23129E-02 - 20 -0.2088914640E+03 -0.37000E-06 0.17653E-05 - 30 -0.2088914648E+03 -0.75511E-08 0.12136E-07 - 40 -0.2088914648E+03 -0.81999E-09 0.31581E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088914648E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2255845007E+02 ( 0.46997E+00/electron) - hartree energy : 0.4567388951E+02 ( 0.95154E+00/electron) - exc-corr energy : -0.5269883860E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2012211574E+03 ( -0.95820E+01/ion) - - kinetic (planewave) : 0.1487445777E+03 ( 0.30988E+01/electron) - V_local (planewave) : -0.1452690616E+03 ( -0.30264E+01/electron) - V_nl (planewave) : -0.4120874378E+01 ( -0.85852E-01/electron) - V_Coul (planewave) : 0.9134777902E+02 ( 0.19031E+01/electron) - V_xc. (planewave) : -0.6814397069E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8483410258E+00 - - orbital energies: - 0.6028531E+00 ( 16.405eV) - 0.5933289E+00 ( 16.145eV) - 0.5889106E+00 ( 16.025eV) - 0.5582492E+00 ( 15.191eV) - 0.5545993E+00 ( 15.092eV) - 0.5414465E+00 ( 14.734eV) - 0.5201969E+00 ( 14.155eV) - 0.5063460E+00 ( 13.778eV) - 0.4889069E+00 ( 13.304eV) - 0.4837166E+00 ( 13.163eV) - 0.4671492E+00 ( 12.712eV) - 0.4603038E+00 ( 12.526eV) - 0.4531210E+00 ( 12.330eV) - 0.4474169E+00 ( 12.175eV) - 0.4388751E+00 ( 11.942eV) - 0.4297256E+00 ( 11.694eV) - 0.4114991E+00 ( 11.198eV) - 0.4086601E+00 ( 11.120eV) - 0.3839281E+00 ( 10.447eV) - 0.3562660E+00 ( 9.695eV) - 0.3457718E+00 ( 9.409eV) - 0.3355764E+00 ( 9.132eV) - 0.3281555E+00 ( 8.930eV) - 0.3138882E+00 ( 8.541eV) - 0.2998938E+00 ( 8.161eV) - 0.2979977E+00 ( 8.109eV) - 0.2826671E+00 ( 7.692eV) - 0.2751352E+00 ( 7.487eV) - 0.2537363E+00 ( 6.905eV) - 0.2331785E+00 ( 6.345eV) - 0.2081023E+00 ( 5.663eV) - 0.2026280E+00 ( 5.514eV) - 0.1731389E+00 ( 4.711eV) - 0.1712693E+00 ( 4.661eV) - 0.1646181E+00 ( 4.480eV) - 0.1272677E+00 ( 3.463eV) - -0.7256703E-01 ( -1.975eV) - -0.8110209E-01 ( -2.207eV) - -0.1291620E+00 ( -3.515eV) - -0.1458059E+00 ( -3.968eV) - -0.1575721E+00 ( -4.288eV) - -0.1817660E+00 ( -4.946eV) - -0.1861257E+00 ( -5.065eV) - -0.2318405E+00 ( -6.309eV) - -0.2495223E+00 ( -6.790eV) - -0.2827228E+00 ( -7.693eV) - -0.3044503E+00 ( -8.285eV) - -0.4066618E+00 ( -11.066eV) - - Total PSPW energy : -0.2088914648E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313179E+01 - main loop : 0.124460E+02 - epilogue : 0.408750E-01 - total : 0.156187E+02 - cputime/step: 0.151781E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.999455E-01 0.121885E-02 - dot products : 0.231830E+01 0.282720E-01 - geodesic : 0.221909E+01 0.270621E-01 - ffm_dgemm : 0.450241E+00 0.549074E-02 - fmf_dgemm : 0.179783E+01 0.219248E-01 - m_diagonalize : 0.427349E-01 0.521157E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293256E+00 0.357629E-02 - local pseudopotentials : 0.573158E-03 0.698973E-05 - non-local pseudopotentials : 0.305184E+01 0.372176E-01 - hartree potentials : 0.117099E-01 0.142804E-03 - ion-ion interaction : 0.119508E+01 0.145742E-01 - structure factors : 0.959110E-01 0.116965E-02 - phase factors : 0.581741E-04 0.709441E-06 - masking and packing : 0.399492E+00 0.487185E-02 - queue fft : 0.384428E+01 0.468814E-01 - queue fft (serial) : 0.209945E+01 0.256030E-01 - queue fft (message passing): 0.145006E+01 0.176837E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:37 2011 <<< - Line search: - step= 0.45 grad=-3.8D-03 hess=-3.7D-02 energy= -208.891465 mode=negative - new step= 0.89 predicted energy= -208.915029 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995933114076 48.00000000000000 4.0668859242032340E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.289 0.627 > - a2=< -0.228 11.270 0.109 > - a3=< -1.275 0.440 9.646 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.558 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.273 c= 9.740 - alpha= 86.709 beta= 92.242 gamma= 93.585 - omega= 730.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62485856 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089173517E+03 -0.27028E-04 0.24066E-02 - 20 -0.2089174028E+03 -0.40371E-06 0.20119E-05 - 30 -0.2089174036E+03 -0.84447E-08 0.13498E-07 - 40 -0.2089174036E+03 -0.75018E-09 0.36432E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089174036E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2216308079E+02 ( 0.46173E+00/electron) - hartree energy : 0.4575103018E+02 ( 0.95315E+00/electron) - exc-corr energy : -0.5264054689E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2007574640E+03 ( -0.95599E+01/ion) - - kinetic (planewave) : 0.1484817932E+03 ( 0.30934E+01/electron) - V_local (planewave) : -0.1456511438E+03 ( -0.30344E+01/electron) - V_nl (planewave) : -0.4101072278E+01 ( -0.85439E-01/electron) - V_Coul (planewave) : 0.9150206036E+02 ( 0.19063E+01/electron) - V_xc. (planewave) : -0.6806855669E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8507353642E+00 - - orbital energies: - 0.5976412E+00 ( 16.263eV) - 0.5866300E+00 ( 15.963eV) - 0.5816898E+00 ( 15.829eV) - 0.5512411E+00 ( 15.000eV) - 0.5482502E+00 ( 14.919eV) - 0.5345892E+00 ( 14.547eV) - 0.5158813E+00 ( 14.038eV) - 0.5014554E+00 ( 13.645eV) - 0.4854269E+00 ( 13.209eV) - 0.4796101E+00 ( 13.051eV) - 0.4622907E+00 ( 12.580eV) - 0.4554720E+00 ( 12.394eV) - 0.4501284E+00 ( 12.249eV) - 0.4413646E+00 ( 12.010eV) - 0.4332259E+00 ( 11.789eV) - 0.4258515E+00 ( 11.588eV) - 0.4071796E+00 ( 11.080eV) - 0.4045781E+00 ( 11.009eV) - 0.3803447E+00 ( 10.350eV) - 0.3525079E+00 ( 9.592eV) - 0.3420075E+00 ( 9.307eV) - 0.3323030E+00 ( 9.042eV) - 0.3251873E+00 ( 8.849eV) - 0.3100937E+00 ( 8.438eV) - 0.2967341E+00 ( 8.075eV) - 0.2951910E+00 ( 8.033eV) - 0.2785344E+00 ( 7.579eV) - 0.2707581E+00 ( 7.368eV) - 0.2504101E+00 ( 6.814eV) - 0.2304337E+00 ( 6.270eV) - 0.2042102E+00 ( 5.557eV) - 0.1994810E+00 ( 5.428eV) - 0.1698191E+00 ( 4.621eV) - 0.1668790E+00 ( 4.541eV) - 0.1616515E+00 ( 4.399eV) - 0.1251366E+00 ( 3.405eV) - -0.7783921E-01 ( -2.118eV) - -0.8499292E-01 ( -2.313eV) - -0.1331078E+00 ( -3.622eV) - -0.1497711E+00 ( -4.076eV) - -0.1613561E+00 ( -4.391eV) - -0.1852620E+00 ( -5.041eV) - -0.1906129E+00 ( -5.187eV) - -0.2350022E+00 ( -6.395eV) - -0.2522368E+00 ( -6.864eV) - -0.2864865E+00 ( -7.796eV) - -0.3075537E+00 ( -8.369eV) - -0.4084275E+00 ( -11.114eV) - - Total PSPW energy : -0.2089174036E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315235E+01 - main loop : 0.125401E+02 - epilogue : 0.406280E-01 - total : 0.157331E+02 - cputime/step: 0.149287E+00 ( 84 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102652E+00 0.122205E-02 - dot products : 0.237486E+01 0.282722E-01 - geodesic : 0.221662E+01 0.263883E-01 - ffm_dgemm : 0.444549E+00 0.529225E-02 - fmf_dgemm : 0.176267E+01 0.209842E-01 - m_diagonalize : 0.423515E-01 0.504184E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.300177E+00 0.357353E-02 - local pseudopotentials : 0.598907E-03 0.712985E-05 - non-local pseudopotentials : 0.305934E+01 0.364207E-01 - hartree potentials : 0.121965E-01 0.145197E-03 - ion-ion interaction : 0.119992E+01 0.142848E-01 - structure factors : 0.999262E-01 0.118960E-02 - phase factors : 0.600815E-04 0.715256E-06 - masking and packing : 0.409932E+00 0.488014E-02 - queue fft : 0.389374E+01 0.463540E-01 - queue fft (serial) : 0.214666E+01 0.255555E-01 - queue fft (message passing): 0.144535E+01 0.172065E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:53 2011 <<< - - -------- - Step 139 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14558281 5.22255885 3.34390229 - 2 Si 14.0000 3.99344145 6.19870745 7.03816158 - 3 Si 14.0000 1.02923679 10.12801646 4.31583020 - 4 Si 14.0000 4.10978747 1.29324984 6.06623367 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68774545 8.25557259 8.85788148 - 7 Mg 12.0000 4.45127882 3.16569371 1.52418239 - 8 O 8.0000 0.49099634 8.51989395 1.84068302 - 9 O 8.0000 4.64802793 2.90137235 8.54138085 - 10 O 8.0000 3.42327191 7.05833904 4.08283698 - 11 O 8.0000 1.71575236 4.36292726 6.29922689 - 12 O 8.0000 1.55408678 4.60777599 0.51684434 - 13 O 8.0000 3.58493749 6.81349031 9.86521953 - 14 O 8.0000 1.80162826 1.45458449 2.55634196 - 15 O 8.0000 3.33739601 9.96668180 7.82572191 - 16 O 8.0000 4.61378989 10.74304556 3.77407239 - 17 O 8.0000 0.52523437 0.67822074 6.60799148 - 18 O 8.0000 -0.07052861 7.73179546 5.79821802 - 19 O 8.0000 5.20955287 3.68947084 4.58384584 - 20 H 1.0000 4.79351195 7.52438901 2.62643003 - 21 H 1.0000 0.34551232 3.89687729 7.75563384 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.289 0.627 > - a2=< -0.228 11.270 0.109 > - a3=< -1.275 0.440 9.646 > - a= 6.677 b= 11.273 c= 9.740 - alpha= 86.709 beta= 92.242 gamma= 93.585 - omega= 730.1 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.558 -0.022 > - b3=< -0.061 -0.007 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:53 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.289 0.627 > - a2=< -0.228 11.270 0.109 > - a3=< -1.275 0.440 9.646 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.558 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.273 c= 9.740 - alpha= 86.709 beta= 92.242 gamma= 93.585 - omega= 730.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62485856 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:36:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089174036E+03 -0.35008E-09 0.33019E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:36:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089174036E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2216308062E+02 ( 0.46173E+00/electron) - hartree energy : 0.4575102997E+02 ( 0.95315E+00/electron) - exc-corr energy : -0.5264054678E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2007574640E+03 ( -0.95599E+01/ion) - - kinetic (planewave) : 0.1484817924E+03 ( 0.30934E+01/electron) - V_local (planewave) : -0.1456511434E+03 ( -0.30344E+01/electron) - V_nl (planewave) : -0.4101071806E+01 ( -0.85439E-01/electron) - V_Coul (planewave) : 0.9150205995E+02 ( 0.19063E+01/electron) - V_xc. (planewave) : -0.6806855653E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8507353645E+00 - - orbital energies: - 0.5976412E+00 ( 16.263eV) - 0.5866300E+00 ( 15.963eV) - 0.5816898E+00 ( 15.829eV) - 0.5512411E+00 ( 15.000eV) - 0.5482502E+00 ( 14.919eV) - 0.5345892E+00 ( 14.547eV) - 0.5158813E+00 ( 14.038eV) - 0.5014554E+00 ( 13.645eV) - 0.4854269E+00 ( 13.209eV) - 0.4796101E+00 ( 13.051eV) - 0.4622907E+00 ( 12.580eV) - 0.4554720E+00 ( 12.394eV) - 0.4501283E+00 ( 12.249eV) - 0.4413646E+00 ( 12.010eV) - 0.4332259E+00 ( 11.789eV) - 0.4258515E+00 ( 11.588eV) - 0.4071796E+00 ( 11.080eV) - 0.4045781E+00 ( 11.009eV) - 0.3803447E+00 ( 10.350eV) - 0.3525079E+00 ( 9.592eV) - 0.3420075E+00 ( 9.307eV) - 0.3323030E+00 ( 9.042eV) - 0.3251873E+00 ( 8.849eV) - 0.3100937E+00 ( 8.438eV) - 0.2967341E+00 ( 8.075eV) - 0.2951910E+00 ( 8.033eV) - 0.2785344E+00 ( 7.579eV) - 0.2707581E+00 ( 7.368eV) - 0.2504101E+00 ( 6.814eV) - 0.2304337E+00 ( 6.270eV) - 0.2042102E+00 ( 5.557eV) - 0.1994810E+00 ( 5.428eV) - 0.1698191E+00 ( 4.621eV) - 0.1668790E+00 ( 4.541eV) - 0.1616515E+00 ( 4.399eV) - 0.1251366E+00 ( 3.405eV) - -0.7783921E-01 ( -2.118eV) - -0.8499292E-01 ( -2.313eV) - -0.1331078E+00 ( -3.622eV) - -0.1497711E+00 ( -4.076eV) - -0.1613561E+00 ( -4.391eV) - -0.1852620E+00 ( -5.041eV) - -0.1906129E+00 ( -5.187eV) - -0.2350022E+00 ( -6.395eV) - -0.2522368E+00 ( -6.864eV) - -0.2864865E+00 ( -7.796eV) - -0.3075537E+00 ( -8.369eV) - -0.4084275E+00 ( -11.114eV) - - Total PSPW energy : -0.2089174036E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00249 0.00303 -0.00330 ) - 2 Si ( -0.00249 -0.00303 0.00330 ) - 3 Si ( 0.00101 -0.00282 -0.00461 ) - 4 Si ( -0.00101 0.00282 0.00461 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00594 0.00315 0.00357 ) - 7 Mg ( -0.00594 -0.00315 -0.00357 ) - 8 O ( 0.00773 0.00745 -0.01573 ) - 9 O ( -0.00773 -0.00745 0.01573 ) - 10 O ( 0.00710 0.02072 0.01741 ) - 11 O ( -0.00710 -0.02072 -0.01741 ) - 12 O ( -0.00412 -0.00020 0.03995 ) - 13 O ( 0.00412 0.00020 -0.03995 ) - 14 O ( -0.01159 0.01799 0.00230 ) - 15 O ( 0.01159 -0.01799 -0.00230 ) - 16 O ( -0.03162 0.02784 0.02463 ) - 17 O ( 0.03162 -0.02784 -0.02463 ) - 18 O ( 0.00650 -0.01519 0.01278 ) - 19 O ( -0.00650 0.01519 -0.01278 ) - 20 H ( -0.00015 0.00150 -0.00107 ) - 21 H ( 0.00015 -0.00150 0.00107 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.110970E+00 - |F|/nion = 0.528431E-02 - max|Fatom|= 0.488014E-01 ( 2.509eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03220 0.00966 -0.00437 ) - ( 0.01391 0.04758 -0.01262 ) - ( 0.00299 -0.01081 0.03393 ) - =================================================== - |S| = 0.71008E-01 - pressure = 0.379E-01 au - = 0.112E+02 Mbar - = 0.112E+04 GPa - = 0.110E+08 atm - - - dE/da = 0.03171 - dE/db = 0.04726 - dE/dc = 0.03360 - dE/dalpha = 0.13789 - dE/dbeta = 0.00152 - dE/dgamma = -0.10222 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.230848E+00 - main loop : 0.566697E+01 - epilogue : 0.406840E-01 - total : 0.593850E+01 - cputime/step: 0.141674E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.369313E-01 0.923282E-02 - dot products : 0.322226E+00 0.805566E-01 - geodesic : 0.459030E-01 0.114757E-01 - ffm_dgemm : 0.149815E-01 0.374538E-02 - fmf_dgemm : 0.434601E-01 0.108650E-01 - m_diagonalize : 0.246429E-02 0.616074E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.143807E-01 0.359517E-02 - local pseudopotentials : 0.565600E-02 0.141400E-02 - non-local pseudopotentials : 0.520278E+00 0.130069E+00 - hartree potentials : 0.625849E-03 0.156462E-03 - ion-ion interaction : 0.126778E+01 0.316946E+00 - structure factors : 0.337625E-01 0.844061E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.535717E-01 0.133929E-01 - queue fft : 0.193588E+00 0.483970E-01 - queue fft (serial) : 0.104176E+00 0.260439E-01 - queue fft (message passing): 0.751240E-01 0.187810E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:36:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 139 -208.91740359 -3.5D-02 0.39051 0.13000 0.02080 0.16659 9979.2 - - - Forcing step in negative mode 1 eval=-5.0D+00 grad= 7.3D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-1.8D+00 grad= 3.2D-02 step=-1.8D-02 - Taking step in negative mode 3 eval=-9.5D-01 grad= 1.0D-02 step=-1.1D-02 - Taking step in negative mode 4 eval=-2.0D-01 grad=-1.2D-02 step= 6.1D-02 - Restricting overall step due to large component. alpha= 0.64 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:36:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99934765533231 47.99999999999999 6.5234466769226174E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.297 0.622 > - a2=< -0.292 11.149 0.112 > - a3=< -1.273 0.480 9.634 > - reciprocal: b1=< 0.936 0.023 0.123 > - b2=< 0.028 0.565 -0.024 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.154 c= 9.730 - alpha= 86.406 beta= 92.300 gamma= 93.989 - omega= 720.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62992947 + madelung= 1.62541972 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -188179,86 +61059,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:17:37 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088588229E+03 -0.16854E-03 0.22811E-01 - 20 -0.2088591398E+03 -0.24918E-05 0.11453E-04 - 30 -0.2088591448E+03 -0.43539E-07 0.98364E-07 - 40 -0.2088591449E+03 -0.85242E-09 0.20259E-08 - 50 -0.2088591449E+03 -0.57541E-09 0.27377E-11 + 10 -0.2087707031E+03 -0.64537E-04 0.57096E-02 + 20 -0.2087708371E+03 -0.16217E-05 0.53445E-05 + 30 -0.2087708410E+03 -0.64748E-07 0.10652E-06 + 40 -0.2087708411E+03 -0.15711E-08 0.54629E-08 + 50 -0.2087708411E+03 -0.78980E-09 0.18246E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:17:53 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088591449E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2282808597E+02 ( 0.47559E+00/electron) - hartree energy : 0.4544616227E+02 ( 0.94680E+00/electron) - exc-corr energy : -0.5275956022E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2017038895E+03 ( -0.96049E+01/ion) + total energy : -0.2087708411E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2209111388E+02 ( 0.46023E+00/electron) + hartree energy : 0.4844564182E+02 ( 0.10093E+01/electron) + exc-corr energy : -0.5247949453E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1978080422E+03 ( -0.94194E+01/ion) - kinetic (planewave) : 0.1490135186E+03 ( 0.31044E+01/electron) - V_local (planewave) : -0.1447271481E+03 ( -0.30151E+01/electron) - V_nl (planewave) : -0.4128227969E+01 ( -0.86005E-01/electron) - V_Coul (planewave) : 0.9089232454E+02 ( 0.18936E+01/electron) - V_xc. (planewave) : -0.6822238113E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8468052685E+00 + kinetic (planewave) : 0.1478179922E+03 ( 0.30795E+01/electron) + V_local (planewave) : -0.1506992549E+03 ( -0.31396E+01/electron) + V_nl (planewave) : -0.4047683502E+01 ( -0.84327E-01/electron) + V_Coul (planewave) : 0.9689128364E+02 ( 0.20186E+01/electron) + V_xc. (planewave) : -0.6787122352E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8505519284E+00 orbital energies: - 0.6095921E+00 ( 16.588eV) - 0.5964590E+00 ( 16.231eV) - 0.5905436E+00 ( 16.070eV) - 0.5627321E+00 ( 15.313eV) - 0.5571187E+00 ( 15.160eV) - 0.5449634E+00 ( 14.829eV) - 0.5249963E+00 ( 14.286eV) - 0.5096010E+00 ( 13.867eV) - 0.4940900E+00 ( 13.445eV) - 0.4869466E+00 ( 13.251eV) - 0.4682585E+00 ( 12.742eV) - 0.4636149E+00 ( 12.616eV) - 0.4555530E+00 ( 12.396eV) - 0.4496148E+00 ( 12.235eV) - 0.4393628E+00 ( 11.956eV) - 0.4355624E+00 ( 11.852eV) - 0.4136750E+00 ( 11.257eV) - 0.4113425E+00 ( 11.193eV) - 0.3883603E+00 ( 10.568eV) - 0.3588287E+00 ( 9.764eV) - 0.3465752E+00 ( 9.431eV) - 0.3403814E+00 ( 9.262eV) - 0.3315520E+00 ( 9.022eV) - 0.3153423E+00 ( 8.581eV) - 0.3021254E+00 ( 8.221eV) - 0.3011767E+00 ( 8.195eV) - 0.2843767E+00 ( 7.738eV) - 0.2768795E+00 ( 7.534eV) - 0.2554643E+00 ( 6.952eV) - 0.2352513E+00 ( 6.402eV) - 0.2093302E+00 ( 5.696eV) - 0.2060626E+00 ( 5.607eV) - 0.1762284E+00 ( 4.795eV) - 0.1756327E+00 ( 4.779eV) - 0.1677558E+00 ( 4.565eV) - 0.1319426E+00 ( 3.590eV) - -0.6911331E-01 ( -1.881eV) - -0.8028633E-01 ( -2.185eV) - -0.1292750E+00 ( -3.518eV) - -0.1414296E+00 ( -3.849eV) - -0.1549923E+00 ( -4.218eV) - -0.1794526E+00 ( -4.883eV) - -0.1846294E+00 ( -5.024eV) - -0.2297876E+00 ( -6.253eV) - -0.2487518E+00 ( -6.769eV) - -0.2814181E+00 ( -7.658eV) - -0.3001327E+00 ( -8.167eV) - -0.4039811E+00 ( -10.993eV) + 0.6452238E+00 ( 17.558eV) + 0.5816183E+00 ( 15.827eV) + 0.5784783E+00 ( 15.741eV) + 0.5699230E+00 ( 15.509eV) + 0.5492230E+00 ( 14.945eV) + 0.5348106E+00 ( 14.553eV) + 0.5192654E+00 ( 14.130eV) + 0.5123867E+00 ( 13.943eV) + 0.5024655E+00 ( 13.673eV) + 0.4865647E+00 ( 13.240eV) + 0.4705050E+00 ( 12.803eV) + 0.4671053E+00 ( 12.711eV) + 0.4582891E+00 ( 12.471eV) + 0.4304923E+00 ( 11.714eV) + 0.4298193E+00 ( 11.696eV) + 0.4143491E+00 ( 11.275eV) + 0.4078351E+00 ( 11.098eV) + 0.3930507E+00 ( 10.696eV) + 0.3844889E+00 ( 10.463eV) + 0.3738661E+00 ( 10.173eV) + 0.3543932E+00 ( 9.644eV) + 0.3378706E+00 ( 9.194eV) + 0.3182198E+00 ( 8.659eV) + 0.3160585E+00 ( 8.600eV) + 0.2944817E+00 ( 8.013eV) + 0.2886667E+00 ( 7.855eV) + 0.2864970E+00 ( 7.796eV) + 0.2599039E+00 ( 7.072eV) + 0.2486126E+00 ( 6.765eV) + 0.2263772E+00 ( 6.160eV) + 0.2033163E+00 ( 5.533eV) + 0.1784320E+00 ( 4.855eV) + 0.1770362E+00 ( 4.817eV) + 0.1381678E+00 ( 3.760eV) + 0.1378128E+00 ( 3.750eV) + 0.8916704E-01 ( 2.426eV) + -0.4767766E-01 ( -1.297eV) + -0.9456452E-01 ( -2.573eV) + -0.1399124E+00 ( -3.807eV) + -0.1445403E+00 ( -3.933eV) + -0.1731672E+00 ( -4.712eV) + -0.1754802E+00 ( -4.775eV) + -0.1838755E+00 ( -5.004eV) + -0.2262610E+00 ( -6.157eV) + -0.2638883E+00 ( -7.181eV) + -0.3068719E+00 ( -8.350eV) + -0.3341999E+00 ( -9.094eV) + -0.4287780E+00 ( -11.668eV) - Total PSPW energy : -0.2088591449E+03 + Total PSPW energy : -0.2087708411E+03 === Spin Contamination === @@ -188294,43 +61174,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.314514E+01 - main loop : 0.144840E+02 - epilogue : 0.363569E-01 - total : 0.176655E+02 - cputime/step: 0.154085E+00 ( 94 evalulations, 41 linesearches) + prologue : 0.306000E+01 + main loop : 0.156287E+02 + epilogue : 0.365970E-01 + total : 0.187253E+02 + cputime/step: 0.157866E+00 ( 99 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.116986E+00 0.124453E-02 - dot products : 0.273124E+01 0.290557E-01 - geodesic : 0.268080E+01 0.285191E-01 - ffm_dgemm : 0.519043E+00 0.552173E-02 - fmf_dgemm : 0.204902E+01 0.217981E-01 - m_diagonalize : 0.483649E-01 0.514520E-03 + FFTs : 0.120891E+00 0.122112E-02 + dot products : 0.320560E+01 0.323798E-01 + geodesic : 0.280499E+01 0.283333E-01 + ffm_dgemm : 0.520933E+00 0.526195E-02 + fmf_dgemm : 0.213426E+01 0.215582E-01 + m_diagonalize : 0.489380E-01 0.494324E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336912E+00 0.358417E-02 - local pseudopotentials : 0.621796E-03 0.661485E-05 - non-local pseudopotentials : 0.346747E+01 0.368880E-01 - hartree potentials : 0.134194E-01 0.142759E-03 - ion-ion interaction : 0.149736E+01 0.159294E-01 - structure factors : 0.115460E+00 0.122830E-02 - phase factors : 0.567436E-04 0.603656E-06 - masking and packing : 0.471387E+00 0.501476E-02 - queue fft : 0.444470E+01 0.472841E-01 - queue fft (serial) : 0.241522E+01 0.256938E-01 - queue fft (message passing): 0.168573E+01 0.179333E-01 + exchange correlation : 0.350198E+00 0.353735E-02 + local pseudopotentials : 0.643969E-03 0.650473E-05 + non-local pseudopotentials : 0.412722E+01 0.416891E-01 + hartree potentials : 0.159490E-01 0.161101E-03 + ion-ion interaction : 0.147427E+01 0.148916E-01 + structure factors : 0.124808E+00 0.126069E-02 + phase factors : 0.579357E-04 0.585209E-06 + masking and packing : 0.438484E+00 0.442914E-02 + queue fft : 0.450292E+01 0.454840E-01 + queue fft (serial) : 0.243876E+01 0.246339E-01 + queue fft (message passing): 0.167255E+01 0.168944E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 11:37:17 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:17:53 2011 <<< Line search: - step= 0.64 grad=-1.7D-02 hess= 1.7D-01 energy= -208.859145 mode=bracket - new step= 0.05 predicted energy= -208.917808 + step= 0.28 grad=-4.5D-02 hess= 1.6D-01 energy= -208.770841 mode=bracket + new step= 0.14 predicted energy= -208.774061 **************************************************** * * * NWPW PSPW Calculation * @@ -188346,695 +61226,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.261 0.109 > - a3=< -1.274 0.443 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.264 c= 9.739 - alpha= 86.686 beta= 92.246 gamma= 93.616 - omega= 729.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62525094 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178737E+03 -0.16009E-03 0.19534E-01 - 20 -0.2089181776E+03 -0.24519E-05 0.11297E-04 - 30 -0.2089181827E+03 -0.46459E-07 0.10934E-06 - 40 -0.2089181828E+03 -0.79628E-09 0.23332E-08 - 50 -0.2089181828E+03 -0.62589E-09 0.31586E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181828E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2221264072E+02 ( 0.46276E+00/electron) - hartree energy : 0.4573162487E+02 ( 0.95274E+00/electron) - exc-corr energy : -0.5265062233E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008301947E+03 ( -0.95633E+01/ion) - - kinetic (planewave) : 0.1485353471E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1455932542E+03 ( -0.30332E+01/electron) - V_nl (planewave) : -0.4111083410E+01 ( -0.85648E-01/electron) - V_Coul (planewave) : 0.9146324974E+02 ( 0.19055E+01/electron) - V_xc. (planewave) : -0.6808161843E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8504555235E+00 - - orbital energies: - 0.5984561E+00 ( 16.285eV) - 0.5873656E+00 ( 15.983eV) - 0.5823211E+00 ( 15.846eV) - 0.5520215E+00 ( 15.021eV) - 0.5488998E+00 ( 14.936eV) - 0.5352665E+00 ( 14.565eV) - 0.5165531E+00 ( 14.056eV) - 0.5019982E+00 ( 13.660eV) - 0.4861080E+00 ( 13.228eV) - 0.4802010E+00 ( 13.067eV) - 0.4627000E+00 ( 12.591eV) - 0.4560760E+00 ( 12.411eV) - 0.4505679E+00 ( 12.261eV) - 0.4419771E+00 ( 12.027eV) - 0.4336522E+00 ( 11.800eV) - 0.4265604E+00 ( 11.607eV) - 0.4076615E+00 ( 11.093eV) - 0.4050920E+00 ( 11.023eV) - 0.3809678E+00 ( 10.367eV) - 0.3529250E+00 ( 9.604eV) - 0.3423484E+00 ( 9.316eV) - 0.3328747E+00 ( 9.058eV) - 0.3256201E+00 ( 8.861eV) - 0.3104540E+00 ( 8.448eV) - 0.2970953E+00 ( 8.084eV) - 0.2956451E+00 ( 8.045eV) - 0.2789661E+00 ( 7.591eV) - 0.2711877E+00 ( 7.379eV) - 0.2507802E+00 ( 6.824eV) - 0.2308209E+00 ( 6.281eV) - 0.2045727E+00 ( 5.567eV) - 0.1999556E+00 ( 5.441eV) - 0.1702496E+00 ( 4.633eV) - 0.1675283E+00 ( 4.559eV) - 0.1621256E+00 ( 4.412eV) - 0.1256260E+00 ( 3.418eV) - -0.7711995E-01 ( -2.099eV) - -0.8457201E-01 ( -2.301eV) - -0.1327561E+00 ( -3.613eV) - -0.1491098E+00 ( -4.058eV) - -0.1608403E+00 ( -4.377eV) - -0.1847761E+00 ( -5.028eV) - -0.1901254E+00 ( -5.174eV) - -0.2345632E+00 ( -6.383eV) - -0.2519317E+00 ( -6.855eV) - -0.2860674E+00 ( -7.784eV) - -0.3069697E+00 ( -8.353eV) - -0.4080693E+00 ( -11.104eV) - - Total PSPW energy : -0.2089181828E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311132E+01 - main loop : 0.144705E+02 - epilogue : 0.406559E-01 - total : 0.176225E+02 - cputime/step: 0.153942E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117048E+00 0.124519E-02 - dot products : 0.272901E+01 0.290321E-01 - geodesic : 0.275133E+01 0.292694E-01 - ffm_dgemm : 0.522583E+00 0.555940E-02 - fmf_dgemm : 0.203831E+01 0.216841E-01 - m_diagonalize : 0.484097E-01 0.514997E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337410E+00 0.358947E-02 - local pseudopotentials : 0.617981E-03 0.657427E-05 - non-local pseudopotentials : 0.337251E+01 0.358778E-01 - hartree potentials : 0.133836E-01 0.142379E-03 - ion-ion interaction : 0.150473E+01 0.160078E-01 - structure factors : 0.115388E+00 0.122753E-02 - phase factors : 0.588894E-04 0.626483E-06 - masking and packing : 0.486862E+00 0.517938E-02 - queue fft : 0.442350E+01 0.470585E-01 - queue fft (serial) : 0.241715E+01 0.257143E-01 - queue fft (message passing): 0.167223E+01 0.177896E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:37:34 2011 <<< - - -------- - Step 140 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14420236 5.21689528 3.34434543 - 2 Si 14.0000 3.98988854 6.19756065 7.03662653 - 3 Si 14.0000 1.02454577 10.12103221 4.31514403 - 4 Si 14.0000 4.10954513 1.29342372 6.06582793 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68370198 8.25279706 8.85724321 - 7 Mg 12.0000 4.45038891 3.16165887 1.52372876 - 8 O 8.0000 0.48648103 8.51350413 1.84083639 - 9 O 8.0000 4.64760986 2.90095180 8.54013557 - 10 O 8.0000 3.41970945 7.05303403 4.08140844 - 11 O 8.0000 1.71438144 4.36142190 6.29956352 - 12 O 8.0000 1.55257163 4.60487145 0.51741070 - 13 O 8.0000 3.58151926 6.80958448 9.86356126 - 14 O 8.0000 1.79971492 1.45450414 2.55429486 - 15 O 8.0000 3.33437597 9.95995179 7.82667710 - 16 O 8.0000 4.60676154 10.73619943 3.77430390 - 17 O 8.0000 0.52732936 0.67825650 6.60666806 - 18 O 8.0000 -0.07358992 7.72833625 5.79762528 - 19 O 8.0000 5.20768081 3.68611968 4.58334668 - 20 H 1.0000 4.78899246 7.51661723 2.62273076 - 21 H 1.0000 0.34509844 3.89783870 7.75824120 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.261 0.109 > - a3=< -1.274 0.443 9.645 > - a= 6.677 b= 11.264 c= 9.739 - alpha= 86.686 beta= 92.246 gamma= 93.616 - omega= 729.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:34 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.261 0.109 > - a3=< -1.274 0.443 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.264 c= 9.739 - alpha= 86.686 beta= 92.246 gamma= 93.616 - omega= 729.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62525094 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181828E+03 -0.24995E-09 0.25005E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181828E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2221264039E+02 ( 0.46276E+00/electron) - hartree energy : 0.4573162449E+02 ( 0.95274E+00/electron) - exc-corr energy : -0.5265062218E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008301947E+03 ( -0.95633E+01/ion) - - kinetic (planewave) : 0.1485353458E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1455932534E+03 ( -0.30332E+01/electron) - V_nl (planewave) : -0.4111082731E+01 ( -0.85648E-01/electron) - V_Coul (planewave) : 0.9146324897E+02 ( 0.19055E+01/electron) - V_xc. (planewave) : -0.6808161823E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8504555244E+00 - - orbital energies: - 0.5984561E+00 ( 16.285eV) - 0.5873656E+00 ( 15.983eV) - 0.5823211E+00 ( 15.846eV) - 0.5520215E+00 ( 15.021eV) - 0.5488998E+00 ( 14.936eV) - 0.5352665E+00 ( 14.565eV) - 0.5165531E+00 ( 14.056eV) - 0.5019982E+00 ( 13.660eV) - 0.4861080E+00 ( 13.228eV) - 0.4802010E+00 ( 13.067eV) - 0.4626999E+00 ( 12.591eV) - 0.4560760E+00 ( 12.411eV) - 0.4505679E+00 ( 12.261eV) - 0.4419771E+00 ( 12.027eV) - 0.4336522E+00 ( 11.800eV) - 0.4265604E+00 ( 11.607eV) - 0.4076615E+00 ( 11.093eV) - 0.4050920E+00 ( 11.023eV) - 0.3809678E+00 ( 10.367eV) - 0.3529250E+00 ( 9.604eV) - 0.3423484E+00 ( 9.316eV) - 0.3328747E+00 ( 9.058eV) - 0.3256201E+00 ( 8.861eV) - 0.3104540E+00 ( 8.448eV) - 0.2970953E+00 ( 8.084eV) - 0.2956451E+00 ( 8.045eV) - 0.2789661E+00 ( 7.591eV) - 0.2711877E+00 ( 7.379eV) - 0.2507802E+00 ( 6.824eV) - 0.2308209E+00 ( 6.281eV) - 0.2045727E+00 ( 5.567eV) - 0.1999556E+00 ( 5.441eV) - 0.1702496E+00 ( 4.633eV) - 0.1675283E+00 ( 4.559eV) - 0.1621256E+00 ( 4.412eV) - 0.1256260E+00 ( 3.418eV) - -0.7711995E-01 ( -2.099eV) - -0.8457202E-01 ( -2.301eV) - -0.1327561E+00 ( -3.613eV) - -0.1491098E+00 ( -4.058eV) - -0.1608403E+00 ( -4.377eV) - -0.1847761E+00 ( -5.028eV) - -0.1901254E+00 ( -5.174eV) - -0.2345632E+00 ( -6.383eV) - -0.2519317E+00 ( -6.855eV) - -0.2860673E+00 ( -7.784eV) - -0.3069697E+00 ( -8.353eV) - -0.4080693E+00 ( -11.104eV) - - Total PSPW energy : -0.2089181828E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00222 0.00277 -0.00357 ) - 2 Si ( -0.00222 -0.00277 0.00357 ) - 3 Si ( 0.00123 -0.00265 -0.00529 ) - 4 Si ( -0.00123 0.00265 0.00529 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00590 0.00311 0.00361 ) - 7 Mg ( -0.00590 -0.00311 -0.00361 ) - 8 O ( 0.00787 0.00706 -0.01578 ) - 9 O ( -0.00787 -0.00706 0.01578 ) - 10 O ( 0.00748 0.02073 0.01728 ) - 11 O ( -0.00748 -0.02073 -0.01728 ) - 12 O ( -0.00435 -0.00048 0.03967 ) - 13 O ( 0.00435 0.00048 -0.03967 ) - 14 O ( -0.01127 0.01757 0.00289 ) - 15 O ( 0.01127 -0.01757 -0.00289 ) - 16 O ( -0.03170 0.02665 0.02402 ) - 17 O ( 0.03170 -0.02665 -0.02402 ) - 18 O ( 0.00634 -0.01656 0.01308 ) - 19 O ( -0.00634 0.01656 -0.01308 ) - 20 H ( -0.00017 0.00156 -0.00109 ) - 21 H ( 0.00017 -0.00156 0.00109 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.110298E+00 - |F|/nion = 0.525227E-02 - max|Fatom|= 0.478772E-01 ( 2.462eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03053 0.00863 -0.00427 ) - ( 0.01230 0.04370 -0.01170 ) - ( 0.00256 -0.01010 0.03179 ) - =================================================== - |S| = 0.65893E-01 - pressure = 0.353E-01 au - = 0.104E+02 Mbar - = 0.104E+04 GPa - = 0.103E+08 atm - - - dE/da = 0.03008 - dE/db = 0.04342 - dE/dc = 0.03151 - dE/dalpha = 0.12817 - dE/dbeta = 0.00317 - dE/dgamma = -0.09107 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.229866E+00 - main loop : 0.563930E+01 - epilogue : 0.402400E-01 - total : 0.590941E+01 - cputime/step: 0.140983E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.352128E-01 0.880319E-02 - dot products : 0.338734E+00 0.846836E-01 - geodesic : 0.460603E-01 0.115151E-01 - ffm_dgemm : 0.150311E-01 0.375777E-02 - fmf_dgemm : 0.435472E-01 0.108868E-01 - m_diagonalize : 0.248909E-02 0.622272E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144382E-01 0.360954E-02 - local pseudopotentials : 0.529790E-02 0.132447E-02 - non-local pseudopotentials : 0.534179E+00 0.133545E+00 - hartree potentials : 0.605106E-03 0.151277E-03 - ion-ion interaction : 0.126571E+01 0.316429E+00 - structure factors : 0.333955E-01 0.834888E-02 - phase factors : 0.631809E-04 0.157952E-04 - masking and packing : 0.515275E-01 0.128819E-01 - queue fft : 0.196939E+00 0.492346E-01 - queue fft (serial) : 0.105672E+00 0.264180E-01 - queue fft (message passing): 0.766246E-01 0.191562E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:37:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 140 -208.91818278 -7.8D-04 0.38793 0.12888 0.00130 0.00928 10020.4 - - - Forcing step in negative mode 1 eval=-5.1D+00 grad= 1.3D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-1.8D+00 grad= 2.9D-02 step=-1.7D-02 - Taking step in negative mode 3 eval=-9.0D-01 grad= 1.1D-02 step=-1.2D-02 - Taking step in negative mode 4 eval=-1.9D-01 grad=-1.0D-02 step= 5.4D-02 - Restricting overall step due to large component. alpha= 0.95 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:17:53 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -189064,7 +61256,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99912418126599 48.00000000000000 8.7581873400921495E-004 + 47.99987389935741 48.00000000000000 1.2610064258922193E-004 number of processors used: 1 processor grid : 1 x 1 @@ -189121,37871 +61313,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.639 -0.303 0.618 > - a2=< -0.292 11.137 0.113 > - a3=< -1.273 0.496 9.628 > - reciprocal: b1=< 0.936 0.023 0.123 > - b2=< 0.028 0.565 -0.025 > - b3=< -0.060 -0.008 0.645 > - lattice: a= 6.674 b= 11.142 c= 9.725 - alpha= 86.304 beta= 92.341 gamma= 94.042 - omega= 719.4 + lattice: a1=< 6.636 -0.077 0.317 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.379 -0.082 10.030 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.030 0.000 0.622 > + lattice: a= 6.644 b= 10.984 c= 10.124 + alpha= 90.480 beta= 95.085 gamma= 90.832 + omega= 735.8 - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63048544 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:37:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088396528E+03 -0.28009E-03 0.42292E-01 - 20 -0.2088401722E+03 -0.42166E-05 0.18183E-04 - 30 -0.2088401807E+03 -0.71998E-07 0.16280E-06 - 40 -0.2088401808E+03 -0.14076E-08 0.34265E-08 - 50 -0.2088401808E+03 -0.95396E-09 0.44803E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:37:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088401808E+03 ( -0.99448E+01/ion) - total orbital energy: 0.2293689103E+02 ( 0.47785E+00/electron) - hartree energy : 0.4529474448E+02 ( 0.94364E+00/electron) - exc-corr energy : -0.5277411456E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2019487617E+03 ( -0.96166E+01/ion) - - kinetic (planewave) : 0.1490573362E+03 ( 0.31054E+01/electron) - V_local (planewave) : -0.1443601911E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.4109194144E+01 ( -0.85608E-01/electron) - V_Coul (planewave) : 0.9058948895E+02 ( 0.18873E+01/electron) - V_xc. (planewave) : -0.6824054884E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8461203479E+00 - - orbital energies: - 0.6109615E+00 ( 16.625eV) - 0.5980565E+00 ( 16.274eV) - 0.5914791E+00 ( 16.095eV) - 0.5643464E+00 ( 15.357eV) - 0.5579254E+00 ( 15.182eV) - 0.5457220E+00 ( 14.850eV) - 0.5258067E+00 ( 14.308eV) - 0.5109800E+00 ( 13.905eV) - 0.4966107E+00 ( 13.514eV) - 0.4884743E+00 ( 13.292eV) - 0.4689069E+00 ( 12.760eV) - 0.4656637E+00 ( 12.671eV) - 0.4562725E+00 ( 12.416eV) - 0.4505231E+00 ( 12.259eV) - 0.4395008E+00 ( 11.960eV) - 0.4370501E+00 ( 11.893eV) - 0.4146159E+00 ( 11.282eV) - 0.4123451E+00 ( 11.221eV) - 0.3902056E+00 ( 10.618eV) - 0.3603818E+00 ( 9.807eV) - 0.3457550E+00 ( 9.409eV) - 0.3416217E+00 ( 9.296eV) - 0.3327383E+00 ( 9.054eV) - 0.3160861E+00 ( 8.601eV) - 0.3028925E+00 ( 8.242eV) - 0.3023437E+00 ( 8.227eV) - 0.2860617E+00 ( 7.784eV) - 0.2775080E+00 ( 7.551eV) - 0.2565615E+00 ( 6.981eV) - 0.2364920E+00 ( 6.435eV) - 0.2101317E+00 ( 5.718eV) - 0.2081431E+00 ( 5.664eV) - 0.1790199E+00 ( 4.871eV) - 0.1757976E+00 ( 4.784eV) - 0.1701404E+00 ( 4.630eV) - 0.1340870E+00 ( 3.649eV) - -0.6812714E-01 ( -1.854eV) - -0.8052427E-01 ( -2.191eV) - -0.1297231E+00 ( -3.530eV) - -0.1400450E+00 ( -3.811eV) - -0.1541166E+00 ( -4.194eV) - -0.1787242E+00 ( -4.863eV) - -0.1830501E+00 ( -4.981eV) - -0.2292706E+00 ( -6.239eV) - -0.2480534E+00 ( -6.750eV) - -0.2808792E+00 ( -7.643eV) - -0.2979077E+00 ( -8.107eV) - -0.4023417E+00 ( -10.948eV) - - Total PSPW energy : -0.2088401808E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311931E+01 - main loop : 0.142353E+02 - epilogue : 0.372560E-01 - total : 0.173918E+02 - cputime/step: 0.153067E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116692E+00 0.125476E-02 - dot products : 0.272878E+01 0.293417E-01 - geodesic : 0.266754E+01 0.286832E-01 - ffm_dgemm : 0.515732E+00 0.554550E-02 - fmf_dgemm : 0.197247E+01 0.212094E-01 - m_diagonalize : 0.478344E-01 0.514348E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332656E+00 0.357695E-02 - local pseudopotentials : 0.850916E-03 0.914963E-05 - non-local pseudopotentials : 0.336492E+01 0.361820E-01 - hartree potentials : 0.130603E-01 0.140434E-03 - ion-ion interaction : 0.149649E+01 0.160913E-01 - structure factors : 0.113213E+00 0.121734E-02 - phase factors : 0.541210E-04 0.581946E-06 - masking and packing : 0.463753E+00 0.498659E-02 - queue fft : 0.432059E+01 0.464580E-01 - queue fft (serial) : 0.237052E+01 0.254895E-01 - queue fft (message passing): 0.161603E+01 0.173766E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:37:58 2011 <<< - Line search: - step= 0.95 grad=-1.3D-02 hess= 1.0D-01 energy= -208.840181 mode=bracket - new step= 0.06 predicted energy= -208.918609 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:37:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.626 > - a2=< -0.237 11.253 0.109 > - a3=< -1.274 0.447 9.644 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.256 c= 9.738 - alpha= 86.660 beta= 92.253 gamma= 93.645 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62561333 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089127620E+03 -0.26670E-03 0.36554E-01 - 20 -0.2089132627E+03 -0.43050E-05 0.18156E-04 - 30 -0.2089132716E+03 -0.80599E-07 0.20204E-06 - 40 -0.2089132717E+03 -0.15671E-08 0.41718E-08 - 50 -0.2089132717E+03 -0.74327E-09 0.15934E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089132717E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2226165036E+02 ( 0.46378E+00/electron) - hartree energy : 0.4570078820E+02 ( 0.95210E+00/electron) - exc-corr energy : -0.5265888538E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2009075016E+03 ( -0.95670E+01/ion) - - kinetic (planewave) : 0.1485681688E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1455081456E+03 ( -0.30314E+01/electron) - V_nl (planewave) : -0.4107696125E+01 ( -0.85577E-01/electron) - V_Coul (planewave) : 0.9140157640E+02 ( 0.19042E+01/electron) - V_xc. (planewave) : -0.6809225311E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8501586811E+00 - - orbital energies: - 0.5992799E+00 ( 16.307eV) - 0.5879874E+00 ( 16.000eV) - 0.5828858E+00 ( 15.861eV) - 0.5527304E+00 ( 15.041eV) - 0.5496446E+00 ( 14.957eV) - 0.5359257E+00 ( 14.583eV) - 0.5173468E+00 ( 14.078eV) - 0.5026240E+00 ( 13.677eV) - 0.4867005E+00 ( 13.244eV) - 0.4806860E+00 ( 13.080eV) - 0.4629952E+00 ( 12.599eV) - 0.4567346E+00 ( 12.428eV) - 0.4509115E+00 ( 12.270eV) - 0.4426141E+00 ( 12.044eV) - 0.4340277E+00 ( 11.811eV) - 0.4273358E+00 ( 11.628eV) - 0.4081672E+00 ( 11.107eV) - 0.4056864E+00 ( 11.039eV) - 0.3815235E+00 ( 10.382eV) - 0.3533545E+00 ( 9.615eV) - 0.3426441E+00 ( 9.324eV) - 0.3335353E+00 ( 9.076eV) - 0.3261474E+00 ( 8.875eV) - 0.3108102E+00 ( 8.458eV) - 0.2974077E+00 ( 8.093eV) - 0.2961306E+00 ( 8.058eV) - 0.2794408E+00 ( 7.604eV) - 0.2717289E+00 ( 7.394eV) - 0.2511721E+00 ( 6.835eV) - 0.2311860E+00 ( 6.291eV) - 0.2049703E+00 ( 5.578eV) - 0.2005058E+00 ( 5.456eV) - 0.1706531E+00 ( 4.644eV) - 0.1682512E+00 ( 4.578eV) - 0.1627421E+00 ( 4.428eV) - 0.1262193E+00 ( 3.435eV) - -0.7650104E-01 ( -2.082eV) - -0.8430132E-01 ( -2.294eV) - -0.1325368E+00 ( -3.607eV) - -0.1485269E+00 ( -4.042eV) - -0.1604243E+00 ( -4.365eV) - -0.1843494E+00 ( -5.016eV) - -0.1896295E+00 ( -5.160eV) - -0.2342041E+00 ( -6.373eV) - -0.2516728E+00 ( -6.848eV) - -0.2857059E+00 ( -7.775eV) - -0.3063661E+00 ( -8.337eV) - -0.4076632E+00 ( -11.093eV) - - Total PSPW energy : -0.2089132717E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310626E+01 - main loop : 0.147519E+02 - epilogue : 0.369360E-01 - total : 0.178951E+02 - cputime/step: 0.156935E+00 ( 94 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.115766E+00 0.123155E-02 - dot products : 0.282775E+01 0.300825E-01 - geodesic : 0.284317E+01 0.302464E-01 - ffm_dgemm : 0.533750E+00 0.567819E-02 - fmf_dgemm : 0.210095E+01 0.223505E-01 - m_diagonalize : 0.496070E-01 0.527734E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336180E+00 0.357639E-02 - local pseudopotentials : 0.591993E-03 0.629780E-05 - non-local pseudopotentials : 0.352916E+01 0.375442E-01 - hartree potentials : 0.132205E-01 0.140644E-03 - ion-ion interaction : 0.149657E+01 0.159209E-01 - structure factors : 0.116871E+00 0.124331E-02 - phase factors : 0.579357E-04 0.616337E-06 - masking and packing : 0.473309E+00 0.503520E-02 - queue fft : 0.443772E+01 0.472098E-01 - queue fft (serial) : 0.241262E+01 0.256662E-01 - queue fft (message passing): 0.168774E+01 0.179547E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:38:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.626 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.262 c= 9.739 - alpha= 86.679 beta= 92.248 gamma= 93.623 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62534158 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089167053E+03 -0.10085E-05 0.11831E-03 - 20 -0.2089167072E+03 -0.15300E-07 0.68043E-07 - 30 -0.2089167072E+03 -0.68698E-09 0.69414E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089167072E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2222490511E+02 ( 0.46302E+00/electron) - hartree energy : 0.4572364272E+02 ( 0.95258E+00/electron) - exc-corr energy : -0.5265259275E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008495281E+03 ( -0.95643E+01/ion) - - kinetic (planewave) : 0.1485428224E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1455713494E+03 ( -0.30327E+01/electron) - V_nl (planewave) : -0.4109702066E+01 ( -0.85619E-01/electron) - V_Coul (planewave) : 0.9144728544E+02 ( 0.19052E+01/electron) - V_xc. (planewave) : -0.6808415127E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8503804846E+00 - - orbital energies: - 0.5986450E+00 ( 16.290eV) - 0.5875144E+00 ( 15.987eV) - 0.5824814E+00 ( 15.850eV) - 0.5521820E+00 ( 15.026eV) - 0.5491368E+00 ( 14.943eV) - 0.5354270E+00 ( 14.570eV) - 0.5167392E+00 ( 14.061eV) - 0.5022307E+00 ( 13.667eV) - 0.4862501E+00 ( 13.232eV) - 0.4803207E+00 ( 13.070eV) - 0.4627674E+00 ( 12.593eV) - 0.4562370E+00 ( 12.415eV) - 0.4506580E+00 ( 12.263eV) - 0.4420987E+00 ( 12.030eV) - 0.4337810E+00 ( 11.804eV) - 0.4267865E+00 ( 11.614eV) - 0.4077713E+00 ( 11.096eV) - 0.4052230E+00 ( 11.027eV) - 0.3810978E+00 ( 10.370eV) - 0.3530125E+00 ( 9.606eV) - 0.3424442E+00 ( 9.318eV) - 0.3330215E+00 ( 9.062eV) - 0.3257669E+00 ( 8.865eV) - 0.3105313E+00 ( 8.450eV) - 0.2971620E+00 ( 8.086eV) - 0.2957598E+00 ( 8.048eV) - 0.2790880E+00 ( 7.594eV) - 0.2713332E+00 ( 7.383eV) - 0.2508856E+00 ( 6.827eV) - 0.2309122E+00 ( 6.283eV) - 0.2046857E+00 ( 5.570eV) - 0.2000586E+00 ( 5.444eV) - 0.1703668E+00 ( 4.636eV) - 0.1677025E+00 ( 4.563eV) - 0.1622704E+00 ( 4.416eV) - 0.1257734E+00 ( 3.422eV) - -0.7695945E-01 ( -2.094eV) - -0.8450491E-01 ( -2.300eV) - -0.1327032E+00 ( -3.611eV) - -0.1489737E+00 ( -4.054eV) - -0.1607458E+00 ( -4.374eV) - -0.1846700E+00 ( -5.025eV) - -0.1899979E+00 ( -5.170eV) - -0.2344751E+00 ( -6.380eV) - -0.2518642E+00 ( -6.854eV) - -0.2859831E+00 ( -7.782eV) - -0.3068258E+00 ( -8.349eV) - -0.4079667E+00 ( -11.101eV) - - Total PSPW energy : -0.2089167072E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310616E+01 - main loop : 0.977256E+01 - epilogue : 0.407090E-01 - total : 0.129194E+02 - cputime/step: 0.152696E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.804195E-01 0.125656E-02 - dot products : 0.185392E+01 0.289675E-01 - geodesic : 0.184597E+01 0.288433E-01 - ffm_dgemm : 0.355304E+00 0.555163E-02 - fmf_dgemm : 0.140648E+01 0.219763E-01 - m_diagonalize : 0.335007E-01 0.523448E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.228869E+00 0.357608E-02 - local pseudopotentials : 0.616074E-03 0.962615E-05 - non-local pseudopotentials : 0.233544E+01 0.364913E-01 - hartree potentials : 0.901055E-02 0.140790E-03 - ion-ion interaction : 0.900202E+00 0.140657E-01 - structure factors : 0.740306E-01 0.115673E-02 - phase factors : 0.650883E-04 0.101700E-05 - masking and packing : 0.327648E+00 0.511950E-02 - queue fft : 0.300962E+01 0.470254E-01 - queue fft (serial) : 0.164132E+01 0.256456E-01 - queue fft (message passing): 0.114096E+01 0.178274E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:38:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.232 11.263 0.109 > - a3=< -1.274 0.442 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.266 c= 9.739 - alpha= 86.692 beta= 92.245 gamma= 93.609 - omega= 729.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62516027 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089179669E+03 -0.44587E-06 0.51051E-04 - 20 -0.2089179677E+03 -0.69480E-08 0.29517E-07 - 30 -0.2089179677E+03 -0.92012E-09 0.25662E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089179677E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2220061378E+02 ( 0.46251E+00/electron) - hartree energy : 0.4573801865E+02 ( 0.95288E+00/electron) - exc-corr energy : -0.5264822459E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2008108569E+03 ( -0.95624E+01/ion) - - kinetic (planewave) : 0.1485226115E+03 ( 0.30942E+01/electron) - V_local (planewave) : -0.1456107587E+03 ( -0.30336E+01/electron) - V_nl (planewave) : -0.4108757655E+01 ( -0.85599E-01/electron) - V_Coul (planewave) : 0.9147603729E+02 ( 0.19058E+01/electron) - V_xc. (planewave) : -0.6807851869E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8505236775E+00 - - orbital energies: - 0.5982595E+00 ( 16.280eV) - 0.5871868E+00 ( 15.978eV) - 0.5821784E+00 ( 15.842eV) - 0.5518351E+00 ( 15.016eV) - 0.5487516E+00 ( 14.932eV) - 0.5351091E+00 ( 14.561eV) - 0.5164001E+00 ( 14.052eV) - 0.5018643E+00 ( 13.657eV) - 0.4859427E+00 ( 13.223eV) - 0.4800635E+00 ( 13.063eV) - 0.4626095E+00 ( 12.588eV) - 0.4559217E+00 ( 12.406eV) - 0.4504693E+00 ( 12.258eV) - 0.4418334E+00 ( 12.023eV) - 0.4335619E+00 ( 11.798eV) - 0.4263890E+00 ( 11.603eV) - 0.4075463E+00 ( 11.090eV) - 0.4049701E+00 ( 11.020eV) - 0.3808109E+00 ( 10.362eV) - 0.3528256E+00 ( 9.601eV) - 0.3422907E+00 ( 9.314eV) - 0.3327311E+00 ( 9.054eV) - 0.3255136E+00 ( 8.858eV) - 0.3103654E+00 ( 8.446eV) - 0.2970067E+00 ( 8.082eV) - 0.2955309E+00 ( 8.042eV) - 0.2788520E+00 ( 7.588eV) - 0.2710913E+00 ( 7.377eV) - 0.2506850E+00 ( 6.822eV) - 0.2307247E+00 ( 6.278eV) - 0.2044841E+00 ( 5.564eV) - 0.1998256E+00 ( 5.438eV) - 0.1701600E+00 ( 4.630eV) - 0.1673483E+00 ( 4.554eV) - 0.1619837E+00 ( 4.408eV) - 0.1254868E+00 ( 3.415eV) - -0.7728908E-01 ( -2.103eV) - -0.8465902E-01 ( -2.304eV) - -0.1328242E+00 ( -3.614eV) - -0.1492718E+00 ( -4.062eV) - -0.1609648E+00 ( -4.380eV) - -0.1848924E+00 ( -5.031eV) - -0.1902548E+00 ( -5.177eV) - -0.2346666E+00 ( -6.386eV) - -0.2520107E+00 ( -6.858eV) - -0.2861644E+00 ( -7.787eV) - -0.3071305E+00 ( -8.358eV) - -0.4081735E+00 ( -11.107eV) - - Total PSPW energy : -0.2089179677E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315944E+01 - main loop : 0.888922E+01 - epilogue : 0.363600E-01 - total : 0.120850E+02 - cputime/step: 0.153262E+00 ( 58 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.730579E-01 0.125962E-02 - dot products : 0.167818E+01 0.289341E-01 - geodesic : 0.165163E+01 0.284764E-01 - ffm_dgemm : 0.318099E+00 0.548446E-02 - fmf_dgemm : 0.124091E+01 0.213951E-01 - m_diagonalize : 0.299883E-01 0.517039E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.207432E+00 0.357642E-02 - local pseudopotentials : 0.699043E-03 0.120525E-04 - non-local pseudopotentials : 0.209359E+01 0.360964E-01 - hartree potentials : 0.832653E-02 0.143561E-03 - ion-ion interaction : 0.899148E+00 0.155025E-01 - structure factors : 0.707357E-01 0.121958E-02 - phase factors : 0.550747E-04 0.949564E-06 - masking and packing : 0.299017E+00 0.515547E-02 - queue fft : 0.271241E+01 0.467657E-01 - queue fft (serial) : 0.148805E+01 0.256561E-01 - queue fft (message passing): 0.101849E+01 0.175601E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:38:41 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996467577053 47.99999999999999 3.5324229465061308E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.626 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.262 c= 9.739 - alpha= 86.679 beta= 92.248 gamma= 93.623 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62534158 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089167280E+03 -0.31276E-06 0.43025E-04 - 20 -0.2089167286E+03 -0.46363E-08 0.20334E-07 - 30 -0.2089167286E+03 -0.94515E-09 0.12998E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:38:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089167286E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2222513614E+02 ( 0.46302E+00/electron) - hartree energy : 0.4572515364E+02 ( 0.95261E+00/electron) - exc-corr energy : -0.5265259459E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008482776E+03 ( -0.95642E+01/ion) - - kinetic (planewave) : 0.1485429051E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1455740917E+03 ( -0.30328E+01/electron) - V_nl (planewave) : -0.4109823422E+01 ( -0.85621E-01/electron) - V_Coul (planewave) : 0.9145030727E+02 ( 0.19052E+01/electron) - V_xc. (planewave) : -0.6808416110E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8503790125E+00 - - orbital energies: - 0.5986226E+00 ( 16.289eV) - 0.5875229E+00 ( 15.987eV) - 0.5824854E+00 ( 15.850eV) - 0.5521875E+00 ( 15.026eV) - 0.5491410E+00 ( 14.943eV) - 0.5354297E+00 ( 14.570eV) - 0.5167463E+00 ( 14.061eV) - 0.5022597E+00 ( 13.667eV) - 0.4862475E+00 ( 13.232eV) - 0.4803176E+00 ( 13.070eV) - 0.4627588E+00 ( 12.592eV) - 0.4562462E+00 ( 12.415eV) - 0.4506723E+00 ( 12.264eV) - 0.4421197E+00 ( 12.031eV) - 0.4337743E+00 ( 11.804eV) - 0.4267710E+00 ( 11.613eV) - 0.4077678E+00 ( 11.096eV) - 0.4052238E+00 ( 11.027eV) - 0.3810998E+00 ( 10.370eV) - 0.3530185E+00 ( 9.606eV) - 0.3424546E+00 ( 9.319eV) - 0.3330181E+00 ( 9.062eV) - 0.3257525E+00 ( 8.864eV) - 0.3105373E+00 ( 8.450eV) - 0.2971735E+00 ( 8.087eV) - 0.2957561E+00 ( 8.048eV) - 0.2790928E+00 ( 7.595eV) - 0.2713403E+00 ( 7.384eV) - 0.2508850E+00 ( 6.827eV) - 0.2309138E+00 ( 6.284eV) - 0.2046890E+00 ( 5.570eV) - 0.2000641E+00 ( 5.444eV) - 0.1703625E+00 ( 4.636eV) - 0.1677077E+00 ( 4.564eV) - 0.1622665E+00 ( 4.416eV) - 0.1257806E+00 ( 3.423eV) - -0.7696625E-01 ( -2.094eV) - -0.8447821E-01 ( -2.299eV) - -0.1327013E+00 ( -3.611eV) - -0.1489917E+00 ( -4.054eV) - -0.1607620E+00 ( -4.375eV) - -0.1846512E+00 ( -5.025eV) - -0.1899865E+00 ( -5.170eV) - -0.2344840E+00 ( -6.381eV) - -0.2518435E+00 ( -6.853eV) - -0.2859775E+00 ( -7.782eV) - -0.3068287E+00 ( -8.349eV) - -0.4079679E+00 ( -11.101eV) - - Total PSPW energy : -0.2089167286E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312042E+01 - main loop : 0.833633E+01 - epilogue : 0.376770E-01 - total : 0.114944E+02 - cputime/step: 0.154376E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.689826E-01 0.127746E-02 - dot products : 0.151377E+01 0.280328E-01 - geodesic : 0.144881E+01 0.268298E-01 - ffm_dgemm : 0.309909E+00 0.573906E-02 - fmf_dgemm : 0.120221E+01 0.222631E-01 - m_diagonalize : 0.288565E-01 0.534380E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.193231E+00 0.357835E-02 - local pseudopotentials : 0.594139E-03 0.110026E-04 - non-local pseudopotentials : 0.199158E+01 0.368811E-01 - hartree potentials : 0.749111E-02 0.138724E-03 - ion-ion interaction : 0.901021E+00 0.166856E-01 - structure factors : 0.676613E-01 0.125299E-02 - phase factors : 0.631809E-04 0.117002E-05 - masking and packing : 0.286140E+00 0.529890E-02 - queue fft : 0.255459E+01 0.473072E-01 - queue fft (serial) : 0.138561E+01 0.256594E-01 - queue fft (message passing): 0.977996E+00 0.181110E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:38:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:38:52 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.626 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.262 c= 9.739 - alpha= 86.679 beta= 92.248 gamma= 93.623 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62534158 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:38:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089167706E+03 -0.20035E-07 0.38986E-05 - 20 -0.2089167707E+03 -0.34460E-09 0.11888E-08 - 30 -0.2089167707E+03 -0.22835E-09 0.17008E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089167707E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2222555083E+02 ( 0.46303E+00/electron) - hartree energy : 0.4572812454E+02 ( 0.95267E+00/electron) - exc-corr energy : -0.5265258874E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008457759E+03 ( -0.95641E+01/ion) - - kinetic (planewave) : 0.1485430176E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1455794979E+03 ( -0.30329E+01/electron) - V_nl (planewave) : -0.4110050244E+01 ( -0.85626E-01/electron) - V_Coul (planewave) : 0.9145624907E+02 ( 0.19053E+01/electron) - V_xc. (planewave) : -0.6808416762E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8503763341E+00 - - orbital energies: - 0.5985766E+00 ( 16.288eV) - 0.5875393E+00 ( 15.988eV) - 0.5824930E+00 ( 15.851eV) - 0.5521976E+00 ( 15.026eV) - 0.5491492E+00 ( 14.943eV) - 0.5354344E+00 ( 14.570eV) - 0.5167606E+00 ( 14.062eV) - 0.5023173E+00 ( 13.669eV) - 0.4862421E+00 ( 13.231eV) - 0.4803107E+00 ( 13.070eV) - 0.4627415E+00 ( 12.592eV) - 0.4562641E+00 ( 12.416eV) - 0.4507006E+00 ( 12.264eV) - 0.4421607E+00 ( 12.032eV) - 0.4337600E+00 ( 11.803eV) - 0.4267394E+00 ( 11.612eV) - 0.4077605E+00 ( 11.096eV) - 0.4052253E+00 ( 11.027eV) - 0.3811028E+00 ( 10.370eV) - 0.3530307E+00 ( 9.607eV) - 0.3424745E+00 ( 9.319eV) - 0.3330112E+00 ( 9.062eV) - 0.3257233E+00 ( 8.863eV) - 0.3105490E+00 ( 8.451eV) - 0.2971961E+00 ( 8.087eV) - 0.2957483E+00 ( 8.048eV) - 0.2791016E+00 ( 7.595eV) - 0.2713540E+00 ( 7.384eV) - 0.2508831E+00 ( 6.827eV) - 0.2309166E+00 ( 6.284eV) - 0.2046952E+00 ( 5.570eV) - 0.2000743E+00 ( 5.444eV) - 0.1703537E+00 ( 4.636eV) - 0.1677182E+00 ( 4.564eV) - 0.1622584E+00 ( 4.415eV) - 0.1257947E+00 ( 3.423eV) - -0.7698002E-01 ( -2.095eV) - -0.8442435E-01 ( -2.297eV) - -0.1326991E+00 ( -3.611eV) - -0.1490284E+00 ( -4.055eV) - -0.1607951E+00 ( -4.375eV) - -0.1846137E+00 ( -5.024eV) - -0.1899645E+00 ( -5.169eV) - -0.2345031E+00 ( -6.381eV) - -0.2518024E+00 ( -6.852eV) - -0.2859667E+00 ( -7.782eV) - -0.3068351E+00 ( -8.349eV) - -0.4079709E+00 ( -11.102eV) - - Total PSPW energy : -0.2089167707E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222819E+00 - main loop : 0.784393E+01 - epilogue : 0.378191E-01 - total : 0.810457E+01 - cputime/step: 0.156879E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.628395E-01 0.125679E-02 - dot products : 0.147881E+01 0.295761E-01 - geodesic : 0.137796E+01 0.275593E-01 - ffm_dgemm : 0.263428E+00 0.526857E-02 - fmf_dgemm : 0.104418E+01 0.208835E-01 - m_diagonalize : 0.249686E-01 0.499372E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178608E+00 0.357217E-02 - local pseudopotentials : 0.699043E-03 0.139809E-04 - non-local pseudopotentials : 0.192109E+01 0.384218E-01 - hartree potentials : 0.716829E-02 0.143366E-03 - ion-ion interaction : 0.894566E+00 0.178913E-01 - structure factors : 0.668180E-01 0.133636E-02 - phase factors : 0.631809E-04 0.126362E-05 - masking and packing : 0.247916E+00 0.495832E-02 - queue fft : 0.232718E+01 0.465436E-01 - queue fft (serial) : 0.127462E+01 0.254925E-01 - queue fft (message passing): 0.873421E+00 0.174684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:00 2011 <<< -warning: line search wanted E= -208.918609 found E= -208.913272 Giving up search, set alpha= 0.01 - - -------- - Step 141 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14413047 5.21615072 3.34442688 - 2 Si 14.0000 3.98944041 6.19758474 7.03635902 - 3 Si 14.0000 1.02404869 10.12028919 4.31498232 - 4 Si 14.0000 4.10952219 1.29344626 6.06580358 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68322138 8.25255821 8.85714475 - 7 Mg 12.0000 4.45034950 3.16117724 1.52364116 - 8 O 8.0000 0.48600799 8.51281301 1.84084418 - 9 O 8.0000 4.64756289 2.90092245 8.53994173 - 10 O 8.0000 3.41933425 7.05246844 4.08114058 - 11 O 8.0000 1.71423664 4.36126701 6.29964533 - 12 O 8.0000 1.55241071 4.60459485 0.51749066 - 13 O 8.0000 3.58116017 6.80914060 9.86329524 - 14 O 8.0000 1.79948513 1.45457446 2.55396531 - 15 O 8.0000 3.33408575 9.95916099 7.82682060 - 16 O 8.0000 4.60589720 10.73552247 3.77433000 - 17 O 8.0000 0.52767368 0.67821298 6.60645591 - 18 O 8.0000 -0.07387085 7.72797253 5.79755073 - 19 O 8.0000 5.20744173 3.68576292 4.58323518 - 20 H 1.0000 4.78853188 7.51562293 2.62207899 - 21 H 1.0000 0.34503900 3.89811253 7.75870692 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.260 0.109 > - a3=< -1.274 0.444 9.645 > - a= 6.677 b= 11.263 c= 9.739 - alpha= 86.683 beta= 92.247 gamma= 93.620 - omega= 729.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.260 0.109 > - a3=< -1.274 0.444 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.263 c= 9.739 - alpha= 86.683 beta= 92.247 gamma= 93.620 - omega= 729.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62529626 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089182888E+03 -0.60458E-07 0.77681E-05 - 20 -0.2089182889E+03 -0.80085E-09 0.28856E-08 - 30 -0.2089182889E+03 -0.54663E-09 0.36850E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089182889E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2221864933E+02 ( 0.46289E+00/electron) - hartree energy : 0.4572842286E+02 ( 0.95268E+00/electron) - exc-corr energy : -0.5265181925E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008398620E+03 ( -0.95638E+01/ion) - - kinetic (planewave) : 0.1485416987E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1455844881E+03 ( -0.30330E+01/electron) - V_nl (planewave) : -0.4112241177E+01 ( -0.85672E-01/electron) - V_Coul (planewave) : 0.9145684571E+02 ( 0.19054E+01/electron) - V_xc. (planewave) : -0.6808316584E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8504214674E+00 - - orbital energies: - 0.5985549E+00 ( 16.288eV) - 0.5874547E+00 ( 15.986eV) - 0.5823926E+00 ( 15.848eV) - 0.5521147E+00 ( 15.024eV) - 0.5489739E+00 ( 14.938eV) - 0.5353452E+00 ( 14.568eV) - 0.5166296E+00 ( 14.058eV) - 0.5020648E+00 ( 13.662eV) - 0.4861907E+00 ( 13.230eV) - 0.4802699E+00 ( 13.069eV) - 0.4627452E+00 ( 12.592eV) - 0.4561531E+00 ( 12.413eV) - 0.4506170E+00 ( 12.262eV) - 0.4420487E+00 ( 12.029eV) - 0.4336975E+00 ( 11.802eV) - 0.4266464E+00 ( 11.610eV) - 0.4077191E+00 ( 11.095eV) - 0.4051529E+00 ( 11.025eV) - 0.3810461E+00 ( 10.369eV) - 0.3529749E+00 ( 9.605eV) - 0.3423776E+00 ( 9.317eV) - 0.3329464E+00 ( 9.060eV) - 0.3256735E+00 ( 8.862eV) - 0.3104982E+00 ( 8.449eV) - 0.2971393E+00 ( 8.086eV) - 0.2957021E+00 ( 8.047eV) - 0.2790229E+00 ( 7.593eV) - 0.2712359E+00 ( 7.381eV) - 0.2508278E+00 ( 6.825eV) - 0.2308687E+00 ( 6.282eV) - 0.2046167E+00 ( 5.568eV) - 0.2000203E+00 ( 5.443eV) - 0.1702946E+00 ( 4.634eV) - 0.1676183E+00 ( 4.561eV) - 0.1621962E+00 ( 4.414eV) - 0.1256955E+00 ( 3.420eV) - -0.7703519E-01 ( -2.096eV) - -0.8452869E-01 ( -2.300eV) - -0.1327221E+00 ( -3.612eV) - -0.1490285E+00 ( -4.055eV) - -0.1607778E+00 ( -4.375eV) - -0.1847183E+00 ( -5.026eV) - -0.1900609E+00 ( -5.172eV) - -0.2345112E+00 ( -6.381eV) - -0.2518929E+00 ( -6.854eV) - -0.2860190E+00 ( -7.783eV) - -0.3068893E+00 ( -8.351eV) - -0.4080174E+00 ( -11.103eV) - - Total PSPW energy : -0.2089182889E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00218 0.00274 -0.00359 ) - 2 Si ( -0.00218 -0.00274 0.00359 ) - 3 Si ( 0.00125 -0.00265 -0.00537 ) - 4 Si ( -0.00125 0.00265 0.00537 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00591 0.00311 0.00361 ) - 7 Mg ( -0.00591 -0.00311 -0.00361 ) - 8 O ( 0.00787 0.00703 -0.01579 ) - 9 O ( -0.00787 -0.00703 0.01579 ) - 10 O ( 0.00753 0.02072 0.01728 ) - 11 O ( -0.00753 -0.02072 -0.01728 ) - 12 O ( -0.00436 -0.00053 0.03963 ) - 13 O ( 0.00436 0.00053 -0.03963 ) - 14 O ( -0.01125 0.01747 0.00299 ) - 15 O ( 0.01125 -0.01747 -0.00299 ) - 16 O ( -0.03171 0.02644 0.02393 ) - 17 O ( 0.03171 -0.02644 -0.02393 ) - 18 O ( 0.00633 -0.01671 0.01308 ) - 19 O ( -0.00633 0.01671 -0.01308 ) - 20 H ( -0.00017 0.00158 -0.00110 ) - 21 H ( 0.00017 -0.00158 0.00110 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.110157E+00 - |F|/nion = 0.524558E-02 - max|Fatom|= 0.477222E-01 ( 2.454eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03035 0.00851 -0.00428 ) - ( 0.01212 0.04325 -0.01159 ) - ( 0.00248 -0.01001 0.03150 ) - =================================================== - |S| = 0.65284E-01 - pressure = 0.350E-01 au - = 0.103E+02 Mbar - = 0.103E+04 GPa - = 0.102E+08 atm - - - dE/da = 0.02990 - dE/db = 0.04296 - dE/dc = 0.03123 - dE/dalpha = 0.12699 - dE/dbeta = 0.00357 - dE/dgamma = -0.08984 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312590E+01 - main loop : 0.124394E+02 - epilogue : 0.361030E-01 - total : 0.156014E+02 - cputime/step: 0.248788E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.936294E-01 0.187259E-02 - dot products : 0.159569E+01 0.319139E-01 - geodesic : 0.140310E+01 0.280621E-01 - ffm_dgemm : 0.280460E+00 0.560920E-02 - fmf_dgemm : 0.108606E+01 0.217211E-01 - m_diagonalize : 0.262582E-01 0.525165E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180059E+00 0.360117E-02 - local pseudopotentials : 0.528193E-02 0.105639E-03 - non-local pseudopotentials : 0.205743E+01 0.411487E-01 - hartree potentials : 0.678205E-02 0.135641E-03 - ion-ion interaction : 0.186423E+01 0.372847E-01 - structure factors : 0.818095E-01 0.163619E-02 - phase factors : 0.638962E-04 0.127792E-05 - masking and packing : 0.307790E+00 0.615580E-02 - queue fft : 0.242622E+01 0.485244E-01 - queue fft (serial) : 0.130767E+01 0.261534E-01 - queue fft (message passing): 0.944754E+00 0.188951E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:16 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 141 -208.91828890 -1.1D-04 0.38756 0.12865 0.00015 0.00106 10116.0 - ok ok - - Forcing step in negative mode 1 eval=-5.3D+00 grad=-2.9D-04 step= 9.0D-03 - Taking step in negative mode 2 eval=-1.8D+00 grad= 2.8D-02 step=-1.6D-02 - Taking step in negative mode 3 eval=-8.7D-01 grad= 1.0D-02 step=-1.2D-02 - Taking step in negative mode 4 eval=-1.9D-01 grad=-9.8D-03 step= 5.2D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99912759080114 47.99999999999999 8.7240919885545054E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.303 0.635 > - a2=< -0.293 11.138 0.114 > - a3=< -1.272 0.498 9.628 > - reciprocal: b1=< 0.936 0.023 0.122 > - b2=< 0.028 0.565 -0.025 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.676 b= 11.143 c= 9.724 - alpha= 86.289 beta= 92.193 gamma= 94.045 - omega= 719.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63056328 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088512702E+03 -0.53774E-03 0.82718E-01 - 20 -0.2088522612E+03 -0.80533E-05 0.34405E-04 - 30 -0.2088522770E+03 -0.13040E-06 0.28272E-06 - 40 -0.2088522772E+03 -0.25931E-08 0.61191E-08 - 50 -0.2088522772E+03 -0.81222E-09 0.41857E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088522772E+03 ( -0.99453E+01/ion) - total orbital energy: 0.2291746552E+02 ( 0.47745E+00/electron) - hartree energy : 0.4519091384E+02 ( 0.94148E+00/electron) - exc-corr energy : -0.5277141121E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2020440643E+03 ( -0.96211E+01/ion) - - kinetic (planewave) : 0.1490571452E+03 ( 0.31054E+01/electron) - V_local (planewave) : -0.1441741721E+03 ( -0.30036E+01/electron) - V_nl (planewave) : -0.4110688737E+01 ( -0.85639E-01/electron) - V_Coul (planewave) : 0.9038182767E+02 ( 0.18830E+01/electron) - V_xc. (planewave) : -0.6823664655E+02 ( -0.14216E+01/electron) - Virial Coefficient : -0.8462504733E+00 - - orbital energies: - 0.6116012E+00 ( 16.643eV) - 0.5982903E+00 ( 16.280eV) - 0.5902254E+00 ( 16.061eV) - 0.5639138E+00 ( 15.345eV) - 0.5569226E+00 ( 15.155eV) - 0.5445073E+00 ( 14.817eV) - 0.5245964E+00 ( 14.275eV) - 0.5108956E+00 ( 13.902eV) - 0.4957438E+00 ( 13.490eV) - 0.4876471E+00 ( 13.270eV) - 0.4686975E+00 ( 12.754eV) - 0.4661208E+00 ( 12.684eV) - 0.4554109E+00 ( 12.392eV) - 0.4497144E+00 ( 12.237eV) - 0.4381829E+00 ( 11.924eV) - 0.4373997E+00 ( 11.902eV) - 0.4137861E+00 ( 11.260eV) - 0.4111106E+00 ( 11.187eV) - 0.3905034E+00 ( 10.626eV) - 0.3604081E+00 ( 9.807eV) - 0.3439974E+00 ( 9.361eV) - 0.3413312E+00 ( 9.288eV) - 0.3333241E+00 ( 9.070eV) - 0.3152614E+00 ( 8.579eV) - 0.3028777E+00 ( 8.242eV) - 0.3021329E+00 ( 8.222eV) - 0.2866384E+00 ( 7.800eV) - 0.2768282E+00 ( 7.533eV) - 0.2564022E+00 ( 6.977eV) - 0.2360436E+00 ( 6.423eV) - 0.2095831E+00 ( 5.703eV) - 0.2095517E+00 ( 5.702eV) - 0.1806645E+00 ( 4.916eV) - 0.1752106E+00 ( 4.768eV) - 0.1717204E+00 ( 4.673eV) - 0.1358005E+00 ( 3.695eV) - -0.6878999E-01 ( -1.872eV) - -0.8206681E-01 ( -2.233eV) - -0.1318145E+00 ( -3.587eV) - -0.1393029E+00 ( -3.791eV) - -0.1538138E+00 ( -4.186eV) - -0.1790419E+00 ( -4.872eV) - -0.1825608E+00 ( -4.968eV) - -0.2295803E+00 ( -6.247eV) - -0.2484729E+00 ( -6.761eV) - -0.2815434E+00 ( -7.661eV) - -0.2961916E+00 ( -8.060eV) - -0.4011338E+00 ( -10.915eV) - - Total PSPW energy : -0.2088522772E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312229E+01 - main loop : 0.149976E+02 - epilogue : 0.371470E-01 - total : 0.181570E+02 - cputime/step: 0.153036E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.121265E+00 0.123739E-02 - dot products : 0.291786E+01 0.297740E-01 - geodesic : 0.291240E+01 0.297184E-01 - ffm_dgemm : 0.540250E+00 0.551275E-02 - fmf_dgemm : 0.208439E+01 0.212693E-01 - m_diagonalize : 0.503109E-01 0.513376E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350608E+00 0.357763E-02 - local pseudopotentials : 0.603914E-03 0.616239E-05 - non-local pseudopotentials : 0.352676E+01 0.359874E-01 - hartree potentials : 0.135214E-01 0.137974E-03 - ion-ion interaction : 0.149741E+01 0.152797E-01 - structure factors : 0.115556E+00 0.117914E-02 - phase factors : 0.548363E-04 0.559554E-06 - masking and packing : 0.488480E+00 0.498449E-02 - queue fft : 0.455742E+01 0.465043E-01 - queue fft (serial) : 0.249764E+01 0.254861E-01 - queue fft (message passing): 0.170795E+01 0.174280E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:34 2011 <<< - Line search: - step= 1.00 grad=-1.5D-02 hess= 8.1D-02 energy= -208.852277 mode=bracket - new step= 0.09 predicted energy= -208.918965 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.627 > - a2=< -0.239 11.249 0.110 > - a3=< -1.274 0.449 9.643 > - reciprocal: b1=< 0.935 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.252 c= 9.738 - alpha= 86.647 beta= 92.242 gamma= 93.658 - omega= 728.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62578185 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089083965E+03 -0.47905E-03 0.67762E-01 - 20 -0.2089092953E+03 -0.80388E-05 0.33323E-04 - 30 -0.2089093116E+03 -0.14315E-06 0.37347E-06 - 40 -0.2089093119E+03 -0.27971E-08 0.75715E-08 - 50 -0.2089093119E+03 -0.89666E-09 0.48968E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:39:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089093119E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2228202836E+02 ( 0.46421E+00/electron) - hartree energy : 0.4567373001E+02 ( 0.95154E+00/electron) - exc-corr energy : -0.5266174046E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2009517339E+03 ( -0.95691E+01/ion) - - kinetic (planewave) : 0.1485741658E+03 ( 0.30953E+01/electron) - V_local (planewave) : -0.1454425295E+03 ( -0.30301E+01/electron) - V_nl (planewave) : -0.4101203813E+01 ( -0.85442E-01/electron) - V_Coul (planewave) : 0.9134746002E+02 ( 0.19031E+01/electron) - V_xc. (planewave) : -0.6809586412E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8500275722E+00 - - orbital energies: - 0.5995738E+00 ( 16.315eV) - 0.5884182E+00 ( 16.012eV) - 0.5830649E+00 ( 15.866eV) - 0.5529845E+00 ( 15.048eV) - 0.5498328E+00 ( 14.962eV) - 0.5361520E+00 ( 14.590eV) - 0.5174825E+00 ( 14.082eV) - 0.5028908E+00 ( 13.684eV) - 0.4869839E+00 ( 13.252eV) - 0.4809240E+00 ( 13.087eV) - 0.4630898E+00 ( 12.601eV) - 0.4570865E+00 ( 12.438eV) - 0.4511001E+00 ( 12.275eV) - 0.4428827E+00 ( 12.052eV) - 0.4340792E+00 ( 11.812eV) - 0.4276466E+00 ( 11.637eV) - 0.4083409E+00 ( 11.112eV) - 0.4058463E+00 ( 11.044eV) - 0.3818405E+00 ( 10.390eV) - 0.3535522E+00 ( 9.621eV) - 0.3425976E+00 ( 9.323eV) - 0.3339199E+00 ( 9.086eV) - 0.3265224E+00 ( 8.885eV) - 0.3109421E+00 ( 8.461eV) - 0.2975280E+00 ( 8.096eV) - 0.2963760E+00 ( 8.065eV) - 0.2797315E+00 ( 7.612eV) - 0.2717540E+00 ( 7.395eV) - 0.2513289E+00 ( 6.839eV) - 0.2312886E+00 ( 6.294eV) - 0.2050877E+00 ( 5.581eV) - 0.2008799E+00 ( 5.466eV) - 0.1707785E+00 ( 4.647eV) - 0.1687335E+00 ( 4.592eV) - 0.1631654E+00 ( 4.440eV) - 0.1266386E+00 ( 3.446eV) - -0.7633591E-01 ( -2.077eV) - -0.8432749E-01 ( -2.295eV) - -0.1326738E+00 ( -3.610eV) - -0.1481892E+00 ( -4.032eV) - -0.1602058E+00 ( -4.359eV) - -0.1842168E+00 ( -5.013eV) - -0.1894077E+00 ( -5.154eV) - -0.2341103E+00 ( -6.371eV) - -0.2516204E+00 ( -6.847eV) - -0.2856184E+00 ( -7.772eV) - -0.3059359E+00 ( -8.325eV) - -0.4073886E+00 ( -11.086eV) - - Total PSPW energy : -0.2089093119E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311448E+01 - main loop : 0.150918E+02 - epilogue : 0.370560E-01 - total : 0.182433E+02 - cputime/step: 0.157206E+00 ( 96 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.120302E+00 0.125315E-02 - dot products : 0.287187E+01 0.299153E-01 - geodesic : 0.306334E+01 0.319098E-01 - ffm_dgemm : 0.561257E+00 0.584642E-02 - fmf_dgemm : 0.217946E+01 0.227027E-01 - m_diagonalize : 0.514543E-01 0.535982E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344520E+00 0.358875E-02 - local pseudopotentials : 0.624180E-03 0.650187E-05 - non-local pseudopotentials : 0.346357E+01 0.360789E-01 - hartree potentials : 0.132391E-01 0.137908E-03 - ion-ion interaction : 0.150990E+01 0.157282E-01 - structure factors : 0.113676E+00 0.118412E-02 - phase factors : 0.600815E-04 0.625849E-06 - masking and packing : 0.505088E+00 0.526133E-02 - queue fft : 0.459719E+01 0.478874E-01 - queue fft (serial) : 0.247474E+01 0.257786E-01 - queue fft (message passing): 0.177175E+01 0.184557E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:39:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:39:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.235 11.257 0.109 > - a3=< -1.274 0.445 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.674 beta= 92.246 gamma= 93.629 - omega= 729.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62541773 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:39:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089152033E+03 -0.32522E-05 0.40070E-03 - 20 -0.2089152095E+03 -0.55729E-07 0.23669E-06 - 30 -0.2089152096E+03 -0.10304E-08 0.27460E-08 - 40 -0.2089152096E+03 -0.66751E-09 0.34354E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089152096E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2223459049E+02 ( 0.46322E+00/electron) - hartree energy : 0.4571389758E+02 ( 0.95237E+00/electron) - exc-corr energy : -0.5265405133E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008678614E+03 ( -0.95651E+01/ion) - - kinetic (planewave) : 0.1485469526E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1455468999E+03 ( -0.30322E+01/electron) - V_nl (planewave) : -0.4107247198E+01 ( -0.85568E-01/electron) - V_Coul (planewave) : 0.9142779516E+02 ( 0.19047E+01/electron) - V_xc. (planewave) : -0.6808601020E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8503194438E+00 - - orbital energies: - 0.5988584E+00 ( 16.296eV) - 0.5876425E+00 ( 15.991eV) - 0.5825981E+00 ( 15.853eV) - 0.5523733E+00 ( 15.031eV) - 0.5492372E+00 ( 14.946eV) - 0.5355138E+00 ( 14.572eV) - 0.5168802E+00 ( 14.065eV) - 0.5023967E+00 ( 13.671eV) - 0.4863673E+00 ( 13.235eV) - 0.4804169E+00 ( 13.073eV) - 0.4628035E+00 ( 12.594eV) - 0.4564610E+00 ( 12.421eV) - 0.4507176E+00 ( 12.265eV) - 0.4422508E+00 ( 12.034eV) - 0.4338176E+00 ( 11.805eV) - 0.4269304E+00 ( 11.617eV) - 0.4078397E+00 ( 11.098eV) - 0.4052954E+00 ( 11.029eV) - 0.3812463E+00 ( 10.374eV) - 0.3530658E+00 ( 9.607eV) - 0.3424364E+00 ( 9.318eV) - 0.3331978E+00 ( 9.067eV) - 0.3259013E+00 ( 8.868eV) - 0.3105796E+00 ( 8.451eV) - 0.2972084E+00 ( 8.088eV) - 0.2958986E+00 ( 8.052eV) - 0.2791922E+00 ( 7.597eV) - 0.2713822E+00 ( 7.385eV) - 0.2509643E+00 ( 6.829eV) - 0.2309713E+00 ( 6.285eV) - 0.2047356E+00 ( 5.571eV) - 0.2002224E+00 ( 5.448eV) - 0.1704141E+00 ( 4.637eV) - 0.1678815E+00 ( 4.568eV) - 0.1624371E+00 ( 4.420eV) - 0.1259221E+00 ( 3.427eV) - -0.7685615E-01 ( -2.091eV) - -0.8448424E-01 ( -2.299eV) - -0.1327181E+00 ( -3.611eV) - -0.1488490E+00 ( -4.050eV) - -0.1606574E+00 ( -4.372eV) - -0.1845998E+00 ( -5.023eV) - -0.1898988E+00 ( -5.167eV) - -0.2344117E+00 ( -6.379eV) - -0.2518216E+00 ( -6.852eV) - -0.2859334E+00 ( -7.781eV) - -0.3066697E+00 ( -8.345eV) - -0.4078623E+00 ( -11.099eV) - - Total PSPW energy : -0.2089152096E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311065E+01 - main loop : 0.111568E+02 - epilogue : 0.407901E-01 - total : 0.143083E+02 - cputime/step: 0.159383E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.857048E-01 0.122435E-02 - dot products : 0.209235E+01 0.298907E-01 - geodesic : 0.208846E+01 0.298352E-01 - ffm_dgemm : 0.389667E+00 0.556667E-02 - fmf_dgemm : 0.159436E+01 0.227766E-01 - m_diagonalize : 0.363085E-01 0.518693E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.249959E+00 0.357085E-02 - local pseudopotentials : 0.598907E-03 0.855582E-05 - non-local pseudopotentials : 0.272108E+01 0.388725E-01 - hartree potentials : 0.101697E-01 0.145282E-03 - ion-ion interaction : 0.119746E+01 0.171066E-01 - structure factors : 0.908184E-01 0.129741E-02 - phase factors : 0.600815E-04 0.858307E-06 - masking and packing : 0.342853E+00 0.489790E-02 - queue fft : 0.329027E+01 0.470039E-01 - queue fft (serial) : 0.181266E+01 0.258951E-01 - queue fft (message passing): 0.122478E+01 0.174969E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:40:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.626 > - a2=< -0.232 11.263 0.109 > - a3=< -1.274 0.442 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.266 c= 9.739 - alpha= 86.692 beta= 92.248 gamma= 93.610 - omega= 729.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62517475 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089179439E+03 -0.14347E-05 0.17629E-03 - 20 -0.2089179466E+03 -0.24154E-07 0.10119E-06 - 30 -0.2089179466E+03 -0.47395E-09 0.11826E-08 - 40 -0.2089179466E+03 -0.31498E-09 0.15657E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089179466E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2220313590E+02 ( 0.46257E+00/electron) - hartree energy : 0.4573970316E+02 ( 0.95291E+00/electron) - exc-corr energy : -0.5264876140E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2008118417E+03 ( -0.95625E+01/ion) - - kinetic (planewave) : 0.1485254686E+03 ( 0.30943E+01/electron) - V_local (planewave) : -0.1456131245E+03 ( -0.30336E+01/electron) - V_nl (planewave) : -0.4109390818E+01 ( -0.85612E-01/electron) - V_Coul (planewave) : 0.9147940633E+02 ( 0.19058E+01/electron) - V_xc. (planewave) : -0.6807922372E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8505095718E+00 - - orbital energies: - 0.5982911E+00 ( 16.280eV) - 0.5872159E+00 ( 15.979eV) - 0.5822311E+00 ( 15.843eV) - 0.5518812E+00 ( 15.018eV) - 0.5488034E+00 ( 14.934eV) - 0.5351640E+00 ( 14.563eV) - 0.5164460E+00 ( 14.053eV) - 0.5018909E+00 ( 13.657eV) - 0.4859711E+00 ( 13.224eV) - 0.4800920E+00 ( 13.064eV) - 0.4626461E+00 ( 12.589eV) - 0.4559402E+00 ( 12.407eV) - 0.4505012E+00 ( 12.259eV) - 0.4418705E+00 ( 12.024eV) - 0.4336114E+00 ( 11.799eV) - 0.4264108E+00 ( 11.603eV) - 0.4075813E+00 ( 11.091eV) - 0.4050068E+00 ( 11.021eV) - 0.3808262E+00 ( 10.363eV) - 0.3528582E+00 ( 9.602eV) - 0.3423406E+00 ( 9.316eV) - 0.3327471E+00 ( 9.055eV) - 0.3255212E+00 ( 8.858eV) - 0.3103985E+00 ( 8.446eV) - 0.2970413E+00 ( 8.083eV) - 0.2955395E+00 ( 8.042eV) - 0.2788563E+00 ( 7.588eV) - 0.2711279E+00 ( 7.378eV) - 0.2507032E+00 ( 6.822eV) - 0.2307498E+00 ( 6.279eV) - 0.2045124E+00 ( 5.565eV) - 0.1998187E+00 ( 5.437eV) - 0.1701953E+00 ( 4.631eV) - 0.1673450E+00 ( 4.554eV) - 0.1619667E+00 ( 4.407eV) - 0.1254763E+00 ( 3.414eV) - -0.7724585E-01 ( -2.102eV) - -0.8461346E-01 ( -2.302eV) - -0.1327659E+00 ( -3.613eV) - -0.1492559E+00 ( -4.061eV) - -0.1609464E+00 ( -4.380eV) - -0.1848632E+00 ( -5.030eV) - -0.1902389E+00 ( -5.177eV) - -0.2346415E+00 ( -6.385eV) - -0.2519871E+00 ( -6.857eV) - -0.2861324E+00 ( -7.786eV) - -0.3071387E+00 ( -8.358eV) - -0.4081822E+00 ( -11.107eV) - - Total PSPW energy : -0.2089179466E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315311E+01 - main loop : 0.113082E+02 - epilogue : 0.375042E-01 - total : 0.144988E+02 - cputime/step: 0.152814E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.904291E-01 0.122201E-02 - dot products : 0.216165E+01 0.292114E-01 - geodesic : 0.203862E+01 0.275490E-01 - ffm_dgemm : 0.385680E+00 0.521189E-02 - fmf_dgemm : 0.152173E+01 0.205639E-01 - m_diagonalize : 0.366240E-01 0.494918E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.264335E+00 0.357210E-02 - local pseudopotentials : 0.576973E-03 0.779693E-05 - non-local pseudopotentials : 0.275056E+01 0.371698E-01 - hartree potentials : 0.107739E-01 0.145593E-03 - ion-ion interaction : 0.119406E+01 0.161360E-01 - structure factors : 0.950177E-01 0.128402E-02 - phase factors : 0.610352E-04 0.824799E-06 - masking and packing : 0.356510E+00 0.481771E-02 - queue fft : 0.341122E+01 0.460976E-01 - queue fft (serial) : 0.188585E+01 0.254845E-01 - queue fft (message passing): 0.125942E+01 0.170191E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:40:21 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992129247205 48.00000000000000 7.8707527954691159E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.235 11.257 0.109 > - a3=< -1.274 0.445 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.674 beta= 92.247 gamma= 93.629 - omega= 729.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62541700 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089152467E+03 -0.99607E-06 0.14842E-03 - 20 -0.2089152485E+03 -0.16236E-07 0.70745E-07 - 30 -0.2089152486E+03 -0.95459E-09 0.64870E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089152486E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2223512507E+02 ( 0.46323E+00/electron) - hartree energy : 0.4571676180E+02 ( 0.95243E+00/electron) - exc-corr energy : -0.5265406731E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008655901E+03 ( -0.95650E+01/ion) - - kinetic (planewave) : 0.1485471863E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1455520493E+03 ( -0.30323E+01/electron) - V_nl (planewave) : -0.4107489929E+01 ( -0.85573E-01/electron) - V_Coul (planewave) : 0.9143352359E+02 ( 0.19049E+01/electron) - V_xc. (planewave) : -0.6808604560E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8503160806E+00 - - orbital energies: - 0.5988132E+00 ( 16.295eV) - 0.5876610E+00 ( 15.991eV) - 0.5826067E+00 ( 15.854eV) - 0.5523812E+00 ( 15.031eV) - 0.5492476E+00 ( 14.946eV) - 0.5355193E+00 ( 14.572eV) - 0.5168969E+00 ( 14.066eV) - 0.5024540E+00 ( 13.673eV) - 0.4863633E+00 ( 13.235eV) - 0.4804096E+00 ( 13.073eV) - 0.4627887E+00 ( 12.593eV) - 0.4564796E+00 ( 12.422eV) - 0.4507474E+00 ( 12.266eV) - 0.4422945E+00 ( 12.036eV) - 0.4338051E+00 ( 11.805eV) - 0.4269007E+00 ( 11.617eV) - 0.4078333E+00 ( 11.098eV) - 0.4052991E+00 ( 11.029eV) - 0.3812521E+00 ( 10.374eV) - 0.3530799E+00 ( 9.608eV) - 0.3424572E+00 ( 9.319eV) - 0.3331957E+00 ( 9.067eV) - 0.3258712E+00 ( 8.867eV) - 0.3105919E+00 ( 8.452eV) - 0.2972322E+00 ( 8.088eV) - 0.2958910E+00 ( 8.052eV) - 0.2792016E+00 ( 7.598eV) - 0.2713978E+00 ( 7.385eV) - 0.2509638E+00 ( 6.829eV) - 0.2309775E+00 ( 6.285eV) - 0.2047455E+00 ( 5.571eV) - 0.2002326E+00 ( 5.449eV) - 0.1704032E+00 ( 4.637eV) - 0.1678925E+00 ( 4.569eV) - 0.1624299E+00 ( 4.420eV) - 0.1259373E+00 ( 3.427eV) - -0.7686762E-01 ( -2.092eV) - -0.8443028E-01 ( -2.297eV) - -0.1327126E+00 ( -3.611eV) - -0.1488860E+00 ( -4.051eV) - -0.1606912E+00 ( -4.373eV) - -0.1845591E+00 ( -5.022eV) - -0.1898754E+00 ( -5.167eV) - -0.2344307E+00 ( -6.379eV) - -0.2517789E+00 ( -6.851eV) - -0.2859183E+00 ( -7.780eV) - -0.3066778E+00 ( -8.345eV) - -0.4078639E+00 ( -11.099eV) - - Total PSPW energy : -0.2089152486E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313457E+01 - main loop : 0.954465E+01 - epilogue : 0.377162E-01 - total : 0.127169E+02 - cputime/step: 0.151502E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.802901E-01 0.127445E-02 - dot products : 0.169614E+01 0.269229E-01 - geodesic : 0.176000E+01 0.279365E-01 - ffm_dgemm : 0.361789E+00 0.574267E-02 - fmf_dgemm : 0.143889E+01 0.228395E-01 - m_diagonalize : 0.329659E-01 0.523268E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226476E+00 0.359486E-02 - local pseudopotentials : 0.682831E-03 0.108386E-04 - non-local pseudopotentials : 0.219461E+01 0.348351E-01 - hartree potentials : 0.839591E-02 0.133268E-03 - ion-ion interaction : 0.903402E+00 0.143397E-01 - structure factors : 0.690749E-01 0.109643E-02 - phase factors : 0.553131E-04 0.877986E-06 - masking and packing : 0.351931E+00 0.558621E-02 - queue fft : 0.304660E+01 0.483587E-01 - queue fft (serial) : 0.163798E+01 0.259997E-01 - queue fft (message passing): 0.119117E+01 0.189075E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:40:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.626 > - a2=< -0.235 11.257 0.109 > - a3=< -1.274 0.445 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.674 beta= 92.248 gamma= 93.629 - omega= 729.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62541554 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153240E+03 -0.71537E-07 0.13866E-04 - 20 -0.2089153242E+03 -0.14605E-08 0.45110E-08 - 30 -0.2089153242E+03 -0.90510E-09 0.63784E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153242E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2223615253E+02 ( 0.46325E+00/electron) - hartree energy : 0.4572244490E+02 ( 0.95255E+00/electron) - exc-corr energy : -0.5265408956E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008610452E+03 ( -0.95648E+01/ion) - - kinetic (planewave) : 0.1485476048E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1455622735E+03 ( -0.30325E+01/electron) - V_nl (planewave) : -0.4107965601E+01 ( -0.85583E-01/electron) - V_Coul (planewave) : 0.9144488980E+02 ( 0.19051E+01/electron) - V_xc. (planewave) : -0.6808610292E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8503095855E+00 - - orbital energies: - 0.5987218E+00 ( 16.292eV) - 0.5876978E+00 ( 15.992eV) - 0.5826242E+00 ( 15.854eV) - 0.5523962E+00 ( 15.032eV) - 0.5492680E+00 ( 14.946eV) - 0.5355297E+00 ( 14.573eV) - 0.5169306E+00 ( 14.067eV) - 0.5025689E+00 ( 13.676eV) - 0.4863548E+00 ( 13.234eV) - 0.4803942E+00 ( 13.072eV) - 0.4627594E+00 ( 12.592eV) - 0.4565162E+00 ( 12.423eV) - 0.4508071E+00 ( 12.267eV) - 0.4423811E+00 ( 12.038eV) - 0.4337797E+00 ( 11.804eV) - 0.4268405E+00 ( 11.615eV) - 0.4078200E+00 ( 11.097eV) - 0.4053062E+00 ( 11.029eV) - 0.3812627E+00 ( 10.375eV) - 0.3531083E+00 ( 9.609eV) - 0.3424981E+00 ( 9.320eV) - 0.3331913E+00 ( 9.067eV) - 0.3258104E+00 ( 8.866eV) - 0.3106160E+00 ( 8.452eV) - 0.2972796E+00 ( 8.089eV) - 0.2958752E+00 ( 8.051eV) - 0.2792197E+00 ( 7.598eV) - 0.2714289E+00 ( 7.386eV) - 0.2509621E+00 ( 6.829eV) - 0.2309896E+00 ( 6.286eV) - 0.2047649E+00 ( 5.572eV) - 0.2002521E+00 ( 5.449eV) - 0.1703813E+00 ( 4.636eV) - 0.1679143E+00 ( 4.569eV) - 0.1624147E+00 ( 4.420eV) - 0.1259675E+00 ( 3.428eV) - -0.7689024E-01 ( -2.092eV) - -0.8432142E-01 ( -2.295eV) - -0.1327029E+00 ( -3.611eV) - -0.1489608E+00 ( -4.053eV) - -0.1607597E+00 ( -4.375eV) - -0.1844775E+00 ( -5.020eV) - -0.1898294E+00 ( -5.166eV) - -0.2344701E+00 ( -6.380eV) - -0.2516938E+00 ( -6.849eV) - -0.2858884E+00 ( -7.779eV) - -0.3066950E+00 ( -8.346eV) - -0.4078676E+00 ( -11.099eV) - - Total PSPW energy : -0.2089153242E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310800E+01 - main loop : 0.783585E+01 - epilogue : 0.365989E-01 - total : 0.109804E+02 - cputime/step: 0.159915E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.605810E-01 0.123635E-02 - dot products : 0.145939E+01 0.297834E-01 - geodesic : 0.139677E+01 0.285055E-01 - ffm_dgemm : 0.262784E+00 0.536294E-02 - fmf_dgemm : 0.108092E+01 0.220595E-01 - m_diagonalize : 0.250807E-01 0.511851E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.174873E+00 0.356884E-02 - local pseudopotentials : 0.604153E-03 0.123296E-04 - non-local pseudopotentials : 0.193999E+01 0.395917E-01 - hartree potentials : 0.705504E-02 0.143980E-03 - ion-ion interaction : 0.895423E+00 0.182739E-01 - structure factors : 0.667510E-01 0.136227E-02 - phase factors : 0.641346E-04 0.130887E-05 - masking and packing : 0.241620E+00 0.493103E-02 - queue fft : 0.228464E+01 0.466252E-01 - queue fft (serial) : 0.125604E+01 0.256335E-01 - queue fft (message passing): 0.853843E+00 0.174254E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:40:45 2011 <<< -warning: line search wanted E= -208.918965 found E= -208.909312 Giving up search, set alpha= 0.01 - - -------- - Step 142 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14414874 5.21494474 3.34467288 - 2 Si 14.0000 3.98873125 6.19787209 7.03606193 - 3 Si 14.0000 1.02336591 10.11936207 4.31472397 - 4 Si 14.0000 4.10951409 1.29345476 6.06601084 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68249908 8.25232143 8.85709556 - 7 Mg 12.0000 4.45038091 3.16049541 1.52363925 - 8 O 8.0000 0.48534754 8.51194732 1.84087580 - 9 O 8.0000 4.64753246 2.90086952 8.53985901 - 10 O 8.0000 3.41882064 7.05176300 4.08077499 - 11 O 8.0000 1.71405935 4.36105384 6.29995982 - 12 O 8.0000 1.55220936 4.60435698 0.51769535 - 13 O 8.0000 3.58067063 6.80845986 9.86303946 - 14 O 8.0000 1.79910220 1.45475269 2.55344188 - 15 O 8.0000 3.33377779 9.95806414 7.82729293 - 16 O 8.0000 4.60451634 10.73480976 3.77456626 - 17 O 8.0000 0.52836366 0.67800707 6.60616854 - 18 O 8.0000 -0.07418253 7.72751356 5.79749790 - 19 O 8.0000 5.20706252 3.68530328 4.58323691 - 20 H 1.0000 4.78791188 7.51414668 2.62099583 - 21 H 1.0000 0.34496811 3.89867015 7.75973898 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - a= 6.677 b= 11.262 c= 9.739 - alpha= 86.678 beta= 92.247 gamma= 93.625 - omega= 729.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:40:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.262 c= 9.739 - alpha= 86.678 beta= 92.247 gamma= 93.625 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62535700 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:40:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089167695E+03 -0.14174E-06 0.23134E-04 - 20 -0.2089167698E+03 -0.19786E-08 0.67676E-08 - 30 -0.2089167698E+03 -0.95338E-09 0.31942E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:40:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089167698E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2222666496E+02 ( 0.46306E+00/electron) - hartree energy : 0.4572122138E+02 ( 0.95253E+00/electron) - exc-corr energy : -0.5265292639E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008538643E+03 ( -0.95645E+01/ion) - - kinetic (planewave) : 0.1485445899E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1455658202E+03 ( -0.30326E+01/electron) - V_nl (planewave) : -0.4109970144E+01 ( -0.85624E-01/electron) - V_Coul (planewave) : 0.9144244277E+02 ( 0.19051E+01/electron) - V_xc. (planewave) : -0.6808457732E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8503704176E+00 - - orbital energies: - 0.5986793E+00 ( 16.291eV) - 0.5875445E+00 ( 15.988eV) - 0.5824911E+00 ( 15.851eV) - 0.5522061E+00 ( 15.026eV) - 0.5491480E+00 ( 14.943eV) - 0.5354391E+00 ( 14.570eV) - 0.5167546E+00 ( 14.062eV) - 0.5022507E+00 ( 13.667eV) - 0.4862774E+00 ( 13.232eV) - 0.4803411E+00 ( 13.071eV) - 0.4627721E+00 ( 12.593eV) - 0.4562665E+00 ( 12.416eV) - 0.4506666E+00 ( 12.263eV) - 0.4421162E+00 ( 12.031eV) - 0.4337792E+00 ( 11.804eV) - 0.4268190E+00 ( 11.614eV) - 0.4077827E+00 ( 11.096eV) - 0.4052350E+00 ( 11.027eV) - 0.3811294E+00 ( 10.371eV) - 0.3530213E+00 ( 9.606eV) - 0.3424341E+00 ( 9.318eV) - 0.3330492E+00 ( 9.063eV) - 0.3257902E+00 ( 8.865eV) - 0.3105368E+00 ( 8.450eV) - 0.2971668E+00 ( 8.086eV) - 0.2957841E+00 ( 8.049eV) - 0.2791145E+00 ( 7.595eV) - 0.2713393E+00 ( 7.384eV) - 0.2509005E+00 ( 6.827eV) - 0.2309237E+00 ( 6.284eV) - 0.2046935E+00 ( 5.570eV) - 0.2000945E+00 ( 5.445eV) - 0.1703719E+00 ( 4.636eV) - 0.1677491E+00 ( 4.565eV) - 0.1623142E+00 ( 4.417eV) - 0.1258134E+00 ( 3.424eV) - -0.7693847E-01 ( -2.094eV) - -0.8450625E-01 ( -2.300eV) - -0.1327148E+00 ( -3.611eV) - -0.1489407E+00 ( -4.053eV) - -0.1607235E+00 ( -4.374eV) - -0.1846557E+00 ( -5.025eV) - -0.1899734E+00 ( -5.169eV) - -0.2344612E+00 ( -6.380eV) - -0.2518566E+00 ( -6.853eV) - -0.2859749E+00 ( -7.782eV) - -0.3067814E+00 ( -8.348eV) - -0.4079364E+00 ( -11.101eV) - - Total PSPW energy : -0.2089167698E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00217 0.00298 -0.00365 ) - 2 Si ( -0.00217 -0.00298 0.00365 ) - 3 Si ( 0.00120 -0.00303 -0.00542 ) - 4 Si ( -0.00120 0.00303 0.00542 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00593 0.00309 0.00359 ) - 7 Mg ( -0.00593 -0.00309 -0.00359 ) - 8 O ( 0.00802 0.00778 -0.01600 ) - 9 O ( -0.00802 -0.00778 0.01600 ) - 10 O ( 0.00697 0.01898 0.01792 ) - 11 O ( -0.00697 -0.01898 -0.01792 ) - 12 O ( -0.00496 -0.00228 0.04019 ) - 13 O ( 0.00496 0.00228 -0.04019 ) - 14 O ( -0.01065 0.01885 0.00259 ) - 15 O ( 0.01065 -0.01885 -0.00259 ) - 16 O ( -0.03230 0.02399 0.02443 ) - 17 O ( 0.03230 -0.02399 -0.02443 ) - 18 O ( 0.00686 -0.01548 0.01242 ) - 19 O ( -0.00686 0.01548 -0.01242 ) - 20 H ( -0.00024 0.00131 -0.00103 ) - 21 H ( 0.00024 -0.00131 0.00103 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.109685E+00 - |F|/nion = 0.522310E-02 - max|Fatom|= 0.470731E-01 ( 2.421eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03000 0.00875 -0.00432 ) - ( 0.01248 0.04369 -0.01197 ) - ( 0.00229 -0.01030 0.03098 ) - =================================================== - |S| = 0.65377E-01 - pressure = 0.349E-01 au - = 0.103E+02 Mbar - = 0.103E+04 GPa - = 0.101E+08 atm - - - dE/da = 0.02951 - dE/db = 0.04339 - dE/dc = 0.03070 - dE/dalpha = 0.13057 - dE/dbeta = 0.00469 - dE/dgamma = -0.09221 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311733E+01 - main loop : 0.127896E+02 - epilogue : 0.389042E-01 - total : 0.159458E+02 - cputime/step: 0.245953E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.936627E-01 0.180121E-02 - dot products : 0.171569E+01 0.329940E-01 - geodesic : 0.144713E+01 0.278293E-01 - ffm_dgemm : 0.284181E+00 0.546502E-02 - fmf_dgemm : 0.111534E+01 0.214488E-01 - m_diagonalize : 0.267179E-01 0.513806E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.186161E+00 0.358002E-02 - local pseudopotentials : 0.481892E-02 0.926715E-04 - non-local pseudopotentials : 0.227155E+01 0.436837E-01 - hartree potentials : 0.716925E-02 0.137870E-03 - ion-ion interaction : 0.185651E+01 0.357022E-01 - structure factors : 0.841842E-01 0.161893E-02 - phase factors : 0.629425E-04 0.121043E-05 - masking and packing : 0.291288E+00 0.560170E-02 - queue fft : 0.245681E+01 0.472464E-01 - queue fft (serial) : 0.133450E+01 0.256634E-01 - queue fft (message passing): 0.938541E+00 0.180489E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 142 -208.91676978 1.5D-03 0.39290 0.12726 0.00020 0.00139 10220.8 - ok ok - - Forcing step in negative mode 1 eval=-5.5D+00 grad= 4.3D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-1.6D+00 grad= 2.8D-02 step=-1.8D-02 - Taking step in negative mode 3 eval=-7.8D-01 grad= 1.1D-02 step=-1.4D-02 - Limiting step in negative mode 4 eval=-7.8D-02 grad=-1.0D-02 step= 9.0D-02 - Restricting overall step due to large component. alpha= 0.97 - Restricting overall step due to uphill motion. alpha= 0.49 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983769741064 47.99999999999999 1.6230258935934216E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.625 > - a2=< -0.242 11.237 0.110 > - a3=< -1.274 0.460 9.642 > - reciprocal: b1=< 0.935 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.240 c= 9.737 - alpha= 86.577 beta= 92.263 gamma= 93.693 - omega= 727.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62630648 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089120474E+03 -0.39979E-03 0.61078E-01 - 20 -0.2089127898E+03 -0.63398E-05 0.24950E-04 - 30 -0.2089128022E+03 -0.10642E-06 0.20871E-06 - 40 -0.2089128024E+03 -0.20730E-08 0.56709E-08 - 50 -0.2089128024E+03 -0.71309E-09 0.35031E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089128024E+03 ( -0.99482E+01/ion) - total orbital energy: 0.2236324738E+02 ( 0.46590E+00/electron) - hartree energy : 0.4546258086E+02 ( 0.94714E+00/electron) - exc-corr energy : -0.5267230741E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2012501675E+03 ( -0.95833E+01/ion) - - kinetic (planewave) : 0.1486314212E+03 ( 0.30965E+01/electron) - V_local (planewave) : -0.1449864506E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4097878946E+01 ( -0.85372E-01/electron) - V_Coul (planewave) : 0.9092516173E+02 ( 0.18943E+01/electron) - V_xc. (planewave) : -0.6810900601E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8495388983E+00 - - orbital energies: - 0.6006396E+00 ( 16.344eV) - 0.5901449E+00 ( 16.059eV) - 0.5814185E+00 ( 15.821eV) - 0.5530846E+00 ( 15.050eV) - 0.5488121E+00 ( 14.934eV) - 0.5344220E+00 ( 14.542eV) - 0.5172843E+00 ( 14.076eV) - 0.5036229E+00 ( 13.704eV) - 0.4892903E+00 ( 13.314eV) - 0.4812502E+00 ( 13.096eV) - 0.4628258E+00 ( 12.594eV) - 0.4587183E+00 ( 12.482eV) - 0.4514071E+00 ( 12.284eV) - 0.4441567E+00 ( 12.086eV) - 0.4325204E+00 ( 11.770eV) - 0.4294582E+00 ( 11.686eV) - 0.4085893E+00 ( 11.118eV) - 0.4050982E+00 ( 11.023eV) - 0.3850765E+00 ( 10.479eV) - 0.3543955E+00 ( 9.644eV) - 0.3395487E+00 ( 9.240eV) - 0.3365061E+00 ( 9.157eV) - 0.3280830E+00 ( 8.928eV) - 0.3104852E+00 ( 8.449eV) - 0.2977648E+00 ( 8.103eV) - 0.2971984E+00 ( 8.087eV) - 0.2822081E+00 ( 7.679eV) - 0.2713211E+00 ( 7.383eV) - 0.2522804E+00 ( 6.865eV) - 0.2327879E+00 ( 6.335eV) - 0.2048202E+00 ( 5.573eV) - 0.2043086E+00 ( 5.560eV) - 0.1740052E+00 ( 4.735eV) - 0.1699176E+00 ( 4.624eV) - 0.1679694E+00 ( 4.571eV) - 0.1315756E+00 ( 3.580eV) - -0.7616914E-01 ( -2.073eV) - -0.8683412E-01 ( -2.363eV) - -0.1364837E+00 ( -3.714eV) - -0.1460616E+00 ( -3.975eV) - -0.1592769E+00 ( -4.334eV) - -0.1830300E+00 ( -4.981eV) - -0.1870881E+00 ( -5.091eV) - -0.2346556E+00 ( -6.385eV) - -0.2510617E+00 ( -6.832eV) - -0.2854383E+00 ( -7.767eV) - -0.3013394E+00 ( -8.200eV) - -0.4039335E+00 ( -10.992eV) - - Total PSPW energy : -0.2089128024E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312185E+01 - main loop : 0.152210E+02 - epilogue : 0.371618E-01 - total : 0.183800E+02 - cputime/step: 0.155316E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.123316E+00 0.125833E-02 - dot products : 0.287592E+01 0.293461E-01 - geodesic : 0.300853E+01 0.306993E-01 - ffm_dgemm : 0.562434E+00 0.573912E-02 - fmf_dgemm : 0.219835E+01 0.224321E-01 - m_diagonalize : 0.514309E-01 0.524806E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.351863E+00 0.359044E-02 - local pseudopotentials : 0.653028E-03 0.666356E-05 - non-local pseudopotentials : 0.352742E+01 0.359941E-01 - hartree potentials : 0.134306E-01 0.137047E-03 - ion-ion interaction : 0.149888E+01 0.152947E-01 - structure factors : 0.114623E+00 0.116962E-02 - phase factors : 0.650883E-04 0.664166E-06 - masking and packing : 0.518545E+00 0.529127E-02 - queue fft : 0.470176E+01 0.479772E-01 - queue fft (serial) : 0.253159E+01 0.258325E-01 - queue fft (message passing): 0.181202E+01 0.184900E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:19 2011 <<< - Line search: - step= 0.49 grad=-1.5D-02 hess= 4.7D-02 energy= -208.912802 mode=bracket - new step= 0.16 predicted energy= -208.917915 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.626 > - a2=< -0.237 11.252 0.110 > - a3=< -1.274 0.449 9.644 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.255 c= 9.738 - alpha= 86.646 beta= 92.252 gamma= 93.647 - omega= 728.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62566229 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089128189E+03 -0.19217E-03 0.28123E-01 - 20 -0.2089131878E+03 -0.33492E-05 0.12801E-04 - 30 -0.2089131945E+03 -0.59046E-07 0.13065E-06 - 40 -0.2089131946E+03 -0.11855E-08 0.32875E-08 - 50 -0.2089131946E+03 -0.81128E-09 0.39699E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089131946E+03 ( -0.99482E+01/ion) - total orbital energy: 0.2227134154E+02 ( 0.46399E+00/electron) - hartree energy : 0.4563154078E+02 ( 0.95066E+00/electron) - exc-corr energy : -0.5265830261E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2009859944E+03 ( -0.95708E+01/ion) - - kinetic (planewave) : 0.1485614913E+03 ( 0.30950E+01/electron) - V_local (planewave) : -0.1453627479E+03 ( -0.30284E+01/electron) - V_nl (planewave) : -0.4099181698E+01 ( -0.85400E-01/electron) - V_Coul (planewave) : 0.9126308155E+02 ( 0.19013E+01/electron) - V_xc. (planewave) : -0.6809130168E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8500867126E+00 - - orbital energies: - 0.5993844E+00 ( 16.310eV) - 0.5882556E+00 ( 16.007eV) - 0.5820912E+00 ( 15.840eV) - 0.5523860E+00 ( 15.031eV) - 0.5490385E+00 ( 14.940eV) - 0.5352277E+00 ( 14.564eV) - 0.5170935E+00 ( 14.071eV) - 0.5026959E+00 ( 13.679eV) - 0.4871616E+00 ( 13.256eV) - 0.4806467E+00 ( 13.079eV) - 0.4626146E+00 ( 12.588eV) - 0.4570590E+00 ( 12.437eV) - 0.4510081E+00 ( 12.273eV) - 0.4427885E+00 ( 12.049eV) - 0.4333304E+00 ( 11.792eV) - 0.4277281E+00 ( 11.639eV) - 0.4080940E+00 ( 11.105eV) - 0.4053679E+00 ( 11.031eV) - 0.3823796E+00 ( 10.405eV) - 0.3533283E+00 ( 9.615eV) - 0.3415371E+00 ( 9.294eV) - 0.3343807E+00 ( 9.099eV) - 0.3265734E+00 ( 8.887eV) - 0.3104970E+00 ( 8.449eV) - 0.2972201E+00 ( 8.088eV) - 0.2964358E+00 ( 8.066eV) - 0.2801332E+00 ( 7.623eV) - 0.2713705E+00 ( 7.384eV) - 0.2513645E+00 ( 6.840eV) - 0.2315034E+00 ( 6.300eV) - 0.2047791E+00 ( 5.572eV) - 0.2014496E+00 ( 5.482eV) - 0.1700934E+00 ( 4.629eV) - 0.1697320E+00 ( 4.619eV) - 0.1642906E+00 ( 4.471eV) - 0.1276794E+00 ( 3.474eV) - -0.7666837E-01 ( -2.086eV) - -0.8521365E-01 ( -2.319eV) - -0.1339590E+00 ( -3.645eV) - -0.1480546E+00 ( -4.029eV) - -0.1603333E+00 ( -4.363eV) - -0.1841280E+00 ( -5.010eV) - -0.1890764E+00 ( -5.145eV) - -0.2344935E+00 ( -6.381eV) - -0.2516016E+00 ( -6.846eV) - -0.2858019E+00 ( -7.777eV) - -0.3050660E+00 ( -8.301eV) - -0.4066525E+00 ( -11.066eV) - - Total PSPW energy : -0.2089131946E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311406E+01 - main loop : 0.142636E+02 - epilogue : 0.399761E-01 - total : 0.174177E+02 - cputime/step: 0.155040E+00 ( 92 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114474E+00 0.124428E-02 - dot products : 0.274931E+01 0.298838E-01 - geodesic : 0.270357E+01 0.293866E-01 - ffm_dgemm : 0.522164E+00 0.567569E-02 - fmf_dgemm : 0.200073E+01 0.217471E-01 - m_diagonalize : 0.488410E-01 0.530880E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.328585E+00 0.357158E-02 - local pseudopotentials : 0.100303E-02 0.109025E-04 - non-local pseudopotentials : 0.340332E+01 0.369926E-01 - hartree potentials : 0.131049E-01 0.142445E-03 - ion-ion interaction : 0.149639E+01 0.162651E-01 - structure factors : 0.116026E+00 0.126115E-02 - phase factors : 0.548363E-04 0.596046E-06 - masking and packing : 0.456998E+00 0.496737E-02 - queue fft : 0.429188E+01 0.466508E-01 - queue fft (serial) : 0.235356E+01 0.255822E-01 - queue fft (message passing): 0.160161E+01 0.174088E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.235 11.257 0.109 > - a3=< -1.274 0.446 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.670 beta= 92.248 gamma= 93.630 - omega= 729.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62543334 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089155461E+03 -0.26043E-04 0.35505E-02 - 20 -0.2089155956E+03 -0.45488E-06 0.18140E-05 - 30 -0.2089155965E+03 -0.82008E-08 0.19594E-07 - 40 -0.2089155965E+03 -0.84168E-09 0.35304E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:41:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089155965E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2223793056E+02 ( 0.46329E+00/electron) - hartree energy : 0.4569816566E+02 ( 0.95205E+00/electron) - exc-corr energy : -0.5265417357E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008873175E+03 ( -0.95661E+01/ion) - - kinetic (planewave) : 0.1485475658E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1455134424E+03 ( -0.30315E+01/electron) - V_nl (planewave) : -0.4106394424E+01 ( -0.85550E-01/electron) - V_Coul (planewave) : 0.9139633133E+02 ( 0.19041E+01/electron) - V_xc. (planewave) : -0.6808612968E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8502975768E+00 - - orbital energies: - 0.5988921E+00 ( 16.297eV) - 0.5877191E+00 ( 15.993eV) - 0.5824273E+00 ( 15.849eV) - 0.5522996E+00 ( 15.029eV) - 0.5491053E+00 ( 14.942eV) - 0.5353768E+00 ( 14.568eV) - 0.5168459E+00 ( 14.064eV) - 0.5024222E+00 ( 13.672eV) - 0.4864844E+00 ( 13.238eV) - 0.4804097E+00 ( 13.073eV) - 0.4627175E+00 ( 12.591eV) - 0.4565508E+00 ( 12.423eV) - 0.4507269E+00 ( 12.265eV) - 0.4423102E+00 ( 12.036eV) - 0.4336731E+00 ( 11.801eV) - 0.4270398E+00 ( 11.620eV) - 0.4078431E+00 ( 11.098eV) - 0.4052364E+00 ( 11.027eV) - 0.3814624E+00 ( 10.380eV) - 0.3530413E+00 ( 9.607eV) - 0.3421890E+00 ( 9.312eV) - 0.3334248E+00 ( 9.073eV) - 0.3259804E+00 ( 8.870eV) - 0.3105202E+00 ( 8.450eV) - 0.2971663E+00 ( 8.086eV) - 0.2959753E+00 ( 8.054eV) - 0.2793575E+00 ( 7.602eV) - 0.2713094E+00 ( 7.383eV) - 0.2510226E+00 ( 6.831eV) - 0.2310623E+00 ( 6.288eV) - 0.2047035E+00 ( 5.570eV) - 0.2004459E+00 ( 5.454eV) - 0.1702921E+00 ( 4.634eV) - 0.1682390E+00 ( 4.578eV) - 0.1628074E+00 ( 4.430eV) - 0.1262663E+00 ( 3.436eV) - -0.7687242E-01 ( -2.092eV) - -0.8467521E-01 ( -2.304eV) - -0.1330357E+00 ( -3.620eV) - -0.1487265E+00 ( -4.047eV) - -0.1606275E+00 ( -4.371eV) - -0.1845252E+00 ( -5.021eV) - -0.1897556E+00 ( -5.164eV) - -0.2344671E+00 ( -6.380eV) - -0.2517877E+00 ( -6.852eV) - -0.2859353E+00 ( -7.781eV) - -0.3063558E+00 ( -8.336eV) - -0.4076165E+00 ( -11.092eV) - - Total PSPW energy : -0.2089155965E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310639E+01 - main loop : 0.126458E+02 - epilogue : 0.411491E-01 - total : 0.157933E+02 - cputime/step: 0.156121E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.992358E-01 0.122513E-02 - dot products : 0.239045E+01 0.295117E-01 - geodesic : 0.245854E+01 0.303524E-01 - ffm_dgemm : 0.461550E+00 0.569815E-02 - fmf_dgemm : 0.186750E+01 0.230556E-01 - m_diagonalize : 0.425999E-01 0.525925E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.289468E+00 0.357367E-02 - local pseudopotentials : 0.685930E-03 0.846827E-05 - non-local pseudopotentials : 0.303315E+01 0.374463E-01 - hartree potentials : 0.115707E-01 0.142848E-03 - ion-ion interaction : 0.119528E+01 0.147566E-01 - structure factors : 0.952313E-01 0.117569E-02 - phase factors : 0.610352E-04 0.753520E-06 - masking and packing : 0.410054E+00 0.506239E-02 - queue fft : 0.382560E+01 0.472297E-01 - queue fft (serial) : 0.208398E+01 0.257281E-01 - queue fft (message passing): 0.145260E+01 0.179333E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:41:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:41:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.261 0.109 > - a3=< -1.274 0.443 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.263 c= 9.739 - alpha= 86.686 beta= 92.245 gamma= 93.619 - omega= 729.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62528064 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:41:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178485E+03 -0.11972E-04 0.15796E-02 - 20 -0.2089178714E+03 -0.21532E-06 0.85861E-06 - 30 -0.2089178718E+03 -0.40620E-08 0.95126E-08 - 40 -0.2089178719E+03 -0.73948E-09 0.11556E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178719E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2221526233E+02 ( 0.46282E+00/electron) - hartree energy : 0.4574435243E+02 ( 0.95301E+00/electron) - exc-corr energy : -0.5265170266E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008201323E+03 ( -0.95629E+01/ion) - - kinetic (planewave) : 0.1485411411E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1456184594E+03 ( -0.30337E+01/electron) - V_nl (planewave) : -0.4113071023E+01 ( -0.85689E-01/electron) - V_Coul (planewave) : 0.9148870486E+02 ( 0.19060E+01/electron) - V_xc. (planewave) : -0.6808305322E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8504437077E+00 - - orbital energies: - 0.5985212E+00 ( 16.287eV) - 0.5873803E+00 ( 15.984eV) - 0.5825634E+00 ( 15.852eV) - 0.5521954E+00 ( 15.026eV) - 0.5491070E+00 ( 14.942eV) - 0.5354737E+00 ( 14.571eV) - 0.5166579E+00 ( 14.059eV) - 0.5020387E+00 ( 13.661eV) - 0.4860770E+00 ( 13.227eV) - 0.4802758E+00 ( 13.069eV) - 0.4628378E+00 ( 12.595eV) - 0.4560637E+00 ( 12.410eV) - 0.4506068E+00 ( 12.262eV) - 0.4419901E+00 ( 12.027eV) - 0.4338404E+00 ( 11.805eV) - 0.4265347E+00 ( 11.607eV) - 0.4077138E+00 ( 11.095eV) - 0.4052047E+00 ( 11.026eV) - 0.3808295E+00 ( 10.363eV) - 0.3530084E+00 ( 9.606eV) - 0.3426227E+00 ( 9.323eV) - 0.3327097E+00 ( 9.054eV) - 0.3255957E+00 ( 8.860eV) - 0.3105584E+00 ( 8.451eV) - 0.2971807E+00 ( 8.087eV) - 0.2956244E+00 ( 8.044eV) - 0.2788578E+00 ( 7.588eV) - 0.2713116E+00 ( 7.383eV) - 0.2507678E+00 ( 6.824eV) - 0.2307787E+00 ( 6.280eV) - 0.2046462E+00 ( 5.569eV) - 0.1997990E+00 ( 5.437eV) - 0.1704154E+00 ( 4.637eV) - 0.1672626E+00 ( 4.551eV) - 0.1618267E+00 ( 4.404eV) - 0.1253522E+00 ( 3.411eV) - -0.7702227E-01 ( -2.096eV) - -0.8434292E-01 ( -2.295eV) - -0.1324061E+00 ( -3.603eV) - -0.1491503E+00 ( -4.059eV) - -0.1608068E+00 ( -4.376eV) - -0.1847947E+00 ( -5.029eV) - -0.1902035E+00 ( -5.176eV) - -0.2344588E+00 ( -6.380eV) - -0.2519282E+00 ( -6.855eV) - -0.2860188E+00 ( -7.783eV) - -0.3072028E+00 ( -8.359eV) - -0.4082635E+00 ( -11.110eV) - - Total PSPW energy : -0.2089178719E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314741E+01 - main loop : 0.118418E+02 - epilogue : 0.395150E-01 - total : 0.150288E+02 - cputime/step: 0.153790E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.961094E-01 0.124817E-02 - dot products : 0.225925E+01 0.293409E-01 - geodesic : 0.224775E+01 0.291915E-01 - ffm_dgemm : 0.429907E+00 0.558321E-02 - fmf_dgemm : 0.167489E+01 0.217518E-01 - m_diagonalize : 0.402484E-01 0.522706E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.274811E+00 0.356897E-02 - local pseudopotentials : 0.673056E-03 0.874098E-05 - non-local pseudopotentials : 0.279699E+01 0.363246E-01 - hartree potentials : 0.110931E-01 0.144067E-03 - ion-ion interaction : 0.119288E+01 0.154919E-01 - structure factors : 0.942013E-01 0.122339E-02 - phase factors : 0.500679E-04 0.650232E-06 - masking and packing : 0.390372E+00 0.506977E-02 - queue fft : 0.360075E+01 0.467629E-01 - queue fft (serial) : 0.197638E+01 0.256672E-01 - queue fft (message passing): 0.134983E+01 0.175302E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.232 11.264 0.109 > - a3=< -1.274 0.441 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.267 c= 9.739 - alpha= 86.702 beta= 92.243 gamma= 93.608 - omega= 729.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62512787 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089165650E+03 -0.10505E-04 0.15722E-02 - 20 -0.2089165851E+03 -0.19441E-06 0.77034E-06 - 30 -0.2089165855E+03 -0.35304E-08 0.83877E-08 - 40 -0.2089165855E+03 -0.72166E-09 0.10796E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089165855E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2219289891E+02 ( 0.46235E+00/electron) - hartree energy : 0.4578812854E+02 ( 0.95392E+00/electron) - exc-corr energy : -0.5264843304E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2007518364E+03 ( -0.95596E+01/ion) - - kinetic (planewave) : 0.1485239494E+03 ( 0.30942E+01/electron) - V_local (planewave) : -0.1457165729E+03 ( -0.30358E+01/electron) - V_nl (planewave) : -0.4111821256E+01 ( -0.85663E-01/electron) - V_Coul (planewave) : 0.9157625709E+02 ( 0.19078E+01/electron) - V_xc. (planewave) : -0.6807891350E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8505769676E+00 - - orbital energies: - 0.5981896E+00 ( 16.278eV) - 0.5869989E+00 ( 15.973eV) - 0.5827442E+00 ( 15.857eV) - 0.5521393E+00 ( 15.025eV) - 0.5492066E+00 ( 14.945eV) - 0.5355279E+00 ( 14.573eV) - 0.5165194E+00 ( 14.055eV) - 0.5018102E+00 ( 13.655eV) - 0.4856403E+00 ( 13.215eV) - 0.4801078E+00 ( 13.065eV) - 0.4629417E+00 ( 12.597eV) - 0.4556712E+00 ( 12.400eV) - 0.4504668E+00 ( 12.258eV) - 0.4416982E+00 ( 12.019eV) - 0.4340402E+00 ( 11.811eV) - 0.4260704E+00 ( 11.594eV) - 0.4075600E+00 ( 11.090eV) - 0.4051442E+00 ( 11.025eV) - 0.3801746E+00 ( 10.345eV) - 0.3529849E+00 ( 9.605eV) - 0.3430724E+00 ( 9.336eV) - 0.3320128E+00 ( 9.035eV) - 0.3252941E+00 ( 8.852eV) - 0.3105810E+00 ( 8.451eV) - 0.2971624E+00 ( 8.086eV) - 0.2953069E+00 ( 8.036eV) - 0.2783616E+00 ( 7.575eV) - 0.2713627E+00 ( 7.384eV) - 0.2505198E+00 ( 6.817eV) - 0.2304826E+00 ( 6.272eV) - 0.2045941E+00 ( 5.567eV) - 0.1991603E+00 ( 5.419eV) - 0.1705551E+00 ( 4.641eV) - 0.1662823E+00 ( 4.525eV) - 0.1608603E+00 ( 4.377eV) - 0.1244500E+00 ( 3.386eV) - -0.7721558E-01 ( -2.101eV) - -0.8407275E-01 ( -2.288eV) - -0.1318213E+00 ( -3.587eV) - -0.1496178E+00 ( -4.071eV) - -0.1610295E+00 ( -4.382eV) - -0.1850989E+00 ( -5.037eV) - -0.1906641E+00 ( -5.188eV) - -0.2344907E+00 ( -6.381eV) - -0.2520983E+00 ( -6.860eV) - -0.2861370E+00 ( -7.786eV) - -0.3080777E+00 ( -8.383eV) - -0.4089220E+00 ( -11.127eV) - - Total PSPW energy : -0.2089165855E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311615E+01 - main loop : 0.116827E+02 - epilogue : 0.366330E-01 - total : 0.148355E+02 - cputime/step: 0.151724E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.965598E-01 0.125402E-02 - dot products : 0.216245E+01 0.280838E-01 - geodesic : 0.209766E+01 0.272424E-01 - ffm_dgemm : 0.430470E+00 0.559052E-02 - fmf_dgemm : 0.167256E+01 0.217216E-01 - m_diagonalize : 0.402560E-01 0.522805E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275954E+00 0.358381E-02 - local pseudopotentials : 0.587940E-03 0.763559E-05 - non-local pseudopotentials : 0.277079E+01 0.359843E-01 - hartree potentials : 0.109572E-01 0.142302E-03 - ion-ion interaction : 0.119737E+01 0.155502E-01 - structure factors : 0.941129E-01 0.122225E-02 - phase factors : 0.619888E-04 0.805050E-06 - masking and packing : 0.395355E+00 0.513447E-02 - queue fft : 0.361881E+01 0.469976E-01 - queue fft (serial) : 0.197985E+01 0.257124E-01 - queue fft (message passing): 0.136277E+01 0.176983E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:22 2011 <<< -warning: line search wanted E= -208.917915 found E= -208.913195 Flipped sign to alpha=-0.04 - - -------- - Step 143 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14280022 5.21945278 3.34345446 - 2 Si 14.0000 3.99077588 6.19413501 7.03755375 - 3 Si 14.0000 1.02406469 10.12020172 4.31609933 - 4 Si 14.0000 4.10951141 1.29338607 6.06490888 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68448643 8.25091023 8.85679715 - 7 Mg 12.0000 4.44908967 3.16267756 1.52421107 - 8 O 8.0000 0.48689389 8.51255986 1.84072386 - 9 O 8.0000 4.64668221 2.90102793 8.54028435 - 10 O 8.0000 3.41994885 7.05308510 4.08331787 - 11 O 8.0000 1.71362725 4.36050269 6.29769035 - 12 O 8.0000 1.55191425 4.60325608 0.51656388 - 13 O 8.0000 3.58166185 6.81033170 9.86444434 - 14 O 8.0000 1.80131779 1.45274774 2.55681616 - 15 O 8.0000 3.33225831 9.96084005 7.82419205 - 16 O 8.0000 4.60957811 10.73410215 3.77320604 - 17 O 8.0000 0.52399799 0.67948564 6.60780217 - 18 O 8.0000 -0.07458972 7.72681967 5.79798863 - 19 O 8.0000 5.20816582 3.68676811 4.58301959 - 20 H 1.0000 4.78903184 7.51905765 2.62852480 - 21 H 1.0000 0.34454426 3.89453014 7.75248342 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.261 0.109 > - a3=< -1.274 0.443 9.645 > - a= 6.677 b= 11.263 c= 9.739 - alpha= 86.686 beta= 92.245 gamma= 93.619 - omega= 729.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.233 11.261 0.109 > - a3=< -1.274 0.443 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.263 c= 9.739 - alpha= 86.686 beta= 92.245 gamma= 93.619 - omega= 729.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62528064 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178514E+03 -0.10516E-04 0.15730E-02 - 20 -0.2089178715E+03 -0.19007E-06 0.75875E-06 - 30 -0.2089178718E+03 -0.34932E-08 0.79100E-08 - 40 -0.2089178719E+03 -0.68869E-09 0.10323E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:42:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178719E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2221527262E+02 ( 0.46282E+00/electron) - hartree energy : 0.4574436389E+02 ( 0.95301E+00/electron) - exc-corr energy : -0.5265170544E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008201323E+03 ( -0.95629E+01/ion) - - kinetic (planewave) : 0.1485411503E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1456184691E+03 ( -0.30337E+01/electron) - V_nl (planewave) : -0.4113079210E+01 ( -0.85689E-01/electron) - V_Coul (planewave) : 0.9148872777E+02 ( 0.19060E+01/electron) - V_xc. (planewave) : -0.6808305716E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8504436476E+00 - - orbital energies: - 0.5985217E+00 ( 16.287eV) - 0.5873804E+00 ( 15.984eV) - 0.5825637E+00 ( 15.852eV) - 0.5521955E+00 ( 15.026eV) - 0.5491070E+00 ( 14.942eV) - 0.5354738E+00 ( 14.571eV) - 0.5166580E+00 ( 14.059eV) - 0.5020387E+00 ( 13.661eV) - 0.4860771E+00 ( 13.227eV) - 0.4802760E+00 ( 13.069eV) - 0.4628378E+00 ( 12.595eV) - 0.4560637E+00 ( 12.410eV) - 0.4506071E+00 ( 12.262eV) - 0.4419902E+00 ( 12.027eV) - 0.4338406E+00 ( 11.805eV) - 0.4265351E+00 ( 11.607eV) - 0.4077140E+00 ( 11.095eV) - 0.4052049E+00 ( 11.026eV) - 0.3808296E+00 ( 10.363eV) - 0.3530085E+00 ( 9.606eV) - 0.3426230E+00 ( 9.323eV) - 0.3327097E+00 ( 9.054eV) - 0.3255960E+00 ( 8.860eV) - 0.3105584E+00 ( 8.451eV) - 0.2971806E+00 ( 8.087eV) - 0.2956244E+00 ( 8.044eV) - 0.2788578E+00 ( 7.588eV) - 0.2713115E+00 ( 7.383eV) - 0.2507680E+00 ( 6.824eV) - 0.2307789E+00 ( 6.280eV) - 0.2046463E+00 ( 5.569eV) - 0.1997991E+00 ( 5.437eV) - 0.1704156E+00 ( 4.637eV) - 0.1672624E+00 ( 4.551eV) - 0.1618264E+00 ( 4.404eV) - 0.1253520E+00 ( 3.411eV) - -0.7702221E-01 ( -2.096eV) - -0.8434289E-01 ( -2.295eV) - -0.1324058E+00 ( -3.603eV) - -0.1491501E+00 ( -4.059eV) - -0.1608066E+00 ( -4.376eV) - -0.1847947E+00 ( -5.029eV) - -0.1902035E+00 ( -5.176eV) - -0.2344584E+00 ( -6.380eV) - -0.2519283E+00 ( -6.855eV) - -0.2860186E+00 ( -7.783eV) - -0.3072028E+00 ( -8.359eV) - -0.4082636E+00 ( -11.110eV) - - Total PSPW energy : -0.2089178719E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00279 0.00299 -0.00413 ) - 2 Si ( -0.00279 -0.00299 0.00413 ) - 3 Si ( 0.00103 -0.00277 -0.00461 ) - 4 Si ( -0.00103 0.00277 0.00461 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00576 0.00334 0.00386 ) - 7 Mg ( -0.00576 -0.00334 -0.00386 ) - 8 O ( 0.00822 0.00697 -0.01572 ) - 9 O ( -0.00822 -0.00697 0.01572 ) - 10 O ( 0.00704 0.02056 0.01700 ) - 11 O ( -0.00704 -0.02056 -0.01700 ) - 12 O ( -0.00432 -0.00014 0.04009 ) - 13 O ( 0.00432 0.00014 -0.04009 ) - 14 O ( -0.01161 0.01921 0.00200 ) - 15 O ( 0.01161 -0.01921 -0.00200 ) - 16 O ( -0.03183 0.02750 0.02483 ) - 17 O ( 0.03183 -0.02750 -0.02483 ) - 18 O ( 0.00665 -0.01545 0.01314 ) - 19 O ( -0.00665 0.01545 -0.01314 ) - 20 H ( -0.00014 0.00140 -0.00120 ) - 21 H ( 0.00014 -0.00140 0.00120 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.111586E+00 - |F|/nion = 0.531364E-02 - max|Fatom|= 0.488405E-01 ( 2.512eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.02970 0.00842 -0.00414 ) - ( 0.01201 0.04333 -0.01152 ) - ( 0.00276 -0.00998 0.03222 ) - =================================================== - |S| = 0.65340E-01 - pressure = 0.351E-01 au - = 0.103E+02 Mbar - = 0.103E+04 GPa - = 0.102E+08 atm - - - dE/da = 0.02928 - dE/db = 0.04304 - dE/dc = 0.03192 - dE/dalpha = 0.12655 - dE/dbeta = 0.00133 - dE/dgamma = -0.08884 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310996E+01 - main loop : 0.164781E+02 - epilogue : 0.375779E-01 - total : 0.196256E+02 - cputime/step: 0.214001E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.125060E+00 0.162416E-02 - dot products : 0.242933E+01 0.315498E-01 - geodesic : 0.220069E+01 0.285804E-01 - ffm_dgemm : 0.432328E+00 0.561465E-02 - fmf_dgemm : 0.167784E+01 0.217902E-01 - m_diagonalize : 0.402582E-01 0.522833E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275937E+00 0.358359E-02 - local pseudopotentials : 0.528169E-02 0.685933E-04 - non-local pseudopotentials : 0.310713E+01 0.403523E-01 - hartree potentials : 0.109768E-01 0.142556E-03 - ion-ion interaction : 0.215435E+01 0.279785E-01 - structure factors : 0.110663E+00 0.143718E-02 - phase factors : 0.600815E-04 0.780279E-06 - masking and packing : 0.410189E+00 0.532713E-02 - queue fft : 0.361840E+01 0.469923E-01 - queue fft (serial) : 0.198175E+01 0.257370E-01 - queue fft (message passing): 0.136079E+01 0.176726E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:42:42 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 143 -208.91787185 -1.1D-03 0.39210 0.13061 0.00036 0.00177 10322.0 - ok ok - - Forcing step in negative mode 1 eval=-5.5D+00 grad= 1.6D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-1.6D+00 grad= 3.0D-02 step=-1.9D-02 - Taking step in negative mode 3 eval=-7.7D-01 grad= 1.2D-02 step=-1.6D-02 - Limiting step in negative mode 4 eval=-7.1D-02 grad=-1.2D-02 step= 9.0D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:42:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99948888843296 48.00000000000000 5.1111156703598226E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.300 0.621 > - a2=< -0.263 11.184 0.112 > - a3=< -1.273 0.497 9.633 > - reciprocal: b1=< 0.936 0.021 0.123 > - b2=< 0.028 0.563 -0.025 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.187 c= 9.730 - alpha= 86.326 beta= 92.310 gamma= 93.859 - omega= 723.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62861436 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:42:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088894994E+03 -0.55175E-03 0.83500E-01 - 20 -0.2088905207E+03 -0.84363E-05 0.35189E-04 - 30 -0.2088905372E+03 -0.14287E-06 0.29490E-06 - 40 -0.2088905375E+03 -0.28845E-08 0.76851E-08 - 50 -0.2088905375E+03 -0.92591E-09 0.47884E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088905375E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2268904315E+02 ( 0.47269E+00/electron) - hartree energy : 0.4533190266E+02 ( 0.94441E+00/electron) - exc-corr energy : -0.5272863676E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2017005885E+03 ( -0.96048E+01/ion) - - kinetic (planewave) : 0.1488884221E+03 ( 0.31018E+01/electron) - V_local (planewave) : -0.1445611897E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4120447316E+01 ( -0.85843E-01/electron) - V_Coul (planewave) : 0.9066380532E+02 ( 0.18888E+01/electron) - V_xc. (planewave) : -0.6818154728E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8476104265E+00 - - orbital energies: - 0.6059542E+00 ( 16.489eV) - 0.5943677E+00 ( 16.174eV) - 0.5865013E+00 ( 15.960eV) - 0.5598454E+00 ( 15.234eV) - 0.5533312E+00 ( 15.057eV) - 0.5401664E+00 ( 14.699eV) - 0.5211028E+00 ( 14.180eV) - 0.5085064E+00 ( 13.837eV) - 0.4932870E+00 ( 13.423eV) - 0.4847454E+00 ( 13.191eV) - 0.4657173E+00 ( 12.673eV) - 0.4630749E+00 ( 12.601eV) - 0.4537678E+00 ( 12.348eV) - 0.4485424E+00 ( 12.206eV) - 0.4359516E+00 ( 11.863eV) - 0.4332824E+00 ( 11.790eV) - 0.4119792E+00 ( 11.211eV) - 0.4087381E+00 ( 11.122eV) - 0.3881385E+00 ( 10.562eV) - 0.3576938E+00 ( 9.733eV) - 0.3417262E+00 ( 9.299eV) - 0.3394724E+00 ( 9.238eV) - 0.3306903E+00 ( 8.999eV) - 0.3131126E+00 ( 8.520eV) - 0.3003550E+00 ( 8.173eV) - 0.3003227E+00 ( 8.172eV) - 0.2855207E+00 ( 7.769eV) - 0.2743145E+00 ( 7.465eV) - 0.2546576E+00 ( 6.930eV) - 0.2352021E+00 ( 6.400eV) - 0.2078952E+00 ( 5.657eV) - 0.2072858E+00 ( 5.641eV) - 0.1786214E+00 ( 4.861eV) - 0.1726383E+00 ( 4.698eV) - 0.1702357E+00 ( 4.632eV) - 0.1340116E+00 ( 3.647eV) - -0.7191917E-01 ( -1.957eV) - -0.8349791E-01 ( -2.272eV) - -0.1335773E+00 ( -3.635eV) - -0.1425385E+00 ( -3.879eV) - -0.1566313E+00 ( -4.262eV) - -0.1804740E+00 ( -4.911eV) - -0.1840120E+00 ( -5.007eV) - -0.2319992E+00 ( -6.313eV) - -0.2488208E+00 ( -6.771eV) - -0.2821544E+00 ( -7.678eV) - -0.2984320E+00 ( -8.121eV) - -0.4021779E+00 ( -10.944eV) - - Total PSPW energy : -0.2088905375E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312114E+01 - main loop : 0.154868E+02 - epilogue : 0.364709E-01 - total : 0.186444E+02 - cputime/step: 0.154868E+00 ( 100 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.124685E+00 0.124685E-02 - dot products : 0.295106E+01 0.295106E-01 - geodesic : 0.302296E+01 0.302296E-01 - ffm_dgemm : 0.557835E+00 0.557835E-02 - fmf_dgemm : 0.219410E+01 0.219410E-01 - m_diagonalize : 0.511713E-01 0.511713E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.358925E+00 0.358925E-02 - local pseudopotentials : 0.832081E-03 0.832081E-05 - non-local pseudopotentials : 0.362991E+01 0.362991E-01 - hartree potentials : 0.136511E-01 0.136511E-03 - ion-ion interaction : 0.150243E+01 0.150243E-01 - structure factors : 0.116867E+00 0.116867E-02 - phase factors : 0.610352E-04 0.610352E-06 - masking and packing : 0.529359E+00 0.529359E-02 - queue fft : 0.479571E+01 0.479571E-01 - queue fft (serial) : 0.259164E+01 0.259164E-01 - queue fft (message passing): 0.185253E+01 0.185253E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:01 2011 <<< - Line search: - step= 0.90 grad=-1.4D-02 hess= 4.9D-02 energy= -208.890537 mode=bracket - new step= 0.14 predicted energy= -208.918853 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996221019053 48.00000000000001 3.7789809468335989E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.292 0.626 > - a2=< -0.238 11.248 0.110 > - a3=< -1.274 0.452 9.643 > - reciprocal: b1=< 0.935 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.251 c= 9.738 - alpha= 86.630 beta= 92.255 gamma= 93.657 - omega= 728.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62580552 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089086474E+03 -0.40507E-03 0.59010E-01 - 20 -0.2089094063E+03 -0.67839E-05 0.27694E-04 - 30 -0.2089094201E+03 -0.12510E-06 0.30066E-06 - 40 -0.2089094204E+03 -0.23201E-08 0.73236E-08 - 50 -0.2089094204E+03 -0.80010E-09 0.43164E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089094204E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2228979453E+02 ( 0.46437E+00/electron) - hartree energy : 0.4567188836E+02 ( 0.95150E+00/electron) - exc-corr energy : -0.5266242413E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2009616321E+03 ( -0.95696E+01/ion) - - kinetic (planewave) : 0.1485774903E+03 ( 0.30954E+01/electron) - V_local (planewave) : -0.1454329911E+03 ( -0.30299E+01/electron) - V_nl (planewave) : -0.4101751629E+01 ( -0.85453E-01/electron) - V_Coul (planewave) : 0.9134377672E+02 ( 0.19030E+01/electron) - V_xc. (planewave) : -0.6809672974E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8499786577E+00 - - orbital energies: - 0.5995322E+00 ( 16.314eV) - 0.5884832E+00 ( 16.014eV) - 0.5831809E+00 ( 15.869eV) - 0.5531959E+00 ( 15.053eV) - 0.5498792E+00 ( 14.963eV) - 0.5362205E+00 ( 14.591eV) - 0.5174819E+00 ( 14.082eV) - 0.5031123E+00 ( 13.690eV) - 0.4870884E+00 ( 13.254eV) - 0.4809546E+00 ( 13.088eV) - 0.4630809E+00 ( 12.601eV) - 0.4572022E+00 ( 12.441eV) - 0.4511948E+00 ( 12.278eV) - 0.4431122E+00 ( 12.058eV) - 0.4341846E+00 ( 11.815eV) - 0.4276370E+00 ( 11.637eV) - 0.4084785E+00 ( 11.115eV) - 0.4059053E+00 ( 11.045eV) - 0.3819362E+00 ( 10.393eV) - 0.3536141E+00 ( 9.622eV) - 0.3425484E+00 ( 9.321eV) - 0.3340263E+00 ( 9.089eV) - 0.3265249E+00 ( 8.885eV) - 0.3109651E+00 ( 8.462eV) - 0.2976327E+00 ( 8.099eV) - 0.2963471E+00 ( 8.064eV) - 0.2799075E+00 ( 7.617eV) - 0.2718074E+00 ( 7.396eV) - 0.2514017E+00 ( 6.841eV) - 0.2314325E+00 ( 6.298eV) - 0.2052043E+00 ( 5.584eV) - 0.2009928E+00 ( 5.469eV) - 0.1707505E+00 ( 4.646eV) - 0.1689701E+00 ( 4.598eV) - 0.1632855E+00 ( 4.443eV) - 0.1267298E+00 ( 3.449eV) - -0.7626262E-01 ( -2.075eV) - -0.8420882E-01 ( -2.291eV) - -0.1326386E+00 ( -3.609eV) - -0.1481838E+00 ( -4.032eV) - -0.1602478E+00 ( -4.361eV) - -0.1841054E+00 ( -5.010eV) - -0.1892687E+00 ( -5.150eV) - -0.2341158E+00 ( -6.371eV) - -0.2514814E+00 ( -6.843eV) - -0.2854114E+00 ( -7.767eV) - -0.3058648E+00 ( -8.323eV) - -0.4073148E+00 ( -11.084eV) - - Total PSPW energy : -0.2089094204E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311888E+01 - main loop : 0.155580E+02 - epilogue : 0.366540E-01 - total : 0.187136E+02 - cputime/step: 0.154040E+00 ( 101 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.124511E+00 0.123278E-02 - dot products : 0.300122E+01 0.297150E-01 - geodesic : 0.299471E+01 0.296506E-01 - ffm_dgemm : 0.546085E+00 0.540678E-02 - fmf_dgemm : 0.218342E+01 0.216180E-01 - m_diagonalize : 0.507495E-01 0.502471E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.360878E+00 0.357304E-02 - local pseudopotentials : 0.786066E-03 0.778283E-05 - non-local pseudopotentials : 0.375661E+01 0.371942E-01 - hartree potentials : 0.142641E-01 0.141229E-03 - ion-ion interaction : 0.149208E+01 0.147731E-01 - structure factors : 0.117831E+00 0.116664E-02 - phase factors : 0.612736E-04 0.606669E-06 - masking and packing : 0.499908E+00 0.494959E-02 - queue fft : 0.475416E+01 0.470709E-01 - queue fft (serial) : 0.258558E+01 0.255998E-01 - queue fft (message passing): 0.179884E+01 0.178103E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:19 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.445 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.672 beta= 92.248 gamma= 93.628 - omega= 729.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62541192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089166501E+03 -0.89596E-05 0.11714E-02 - 20 -0.2089166671E+03 -0.15409E-06 0.65051E-06 - 30 -0.2089166674E+03 -0.29063E-08 0.72003E-08 - 40 -0.2089166674E+03 -0.78997E-09 0.61423E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089166674E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2223381691E+02 ( 0.46320E+00/electron) - hartree energy : 0.4572700450E+02 ( 0.95265E+00/electron) - exc-corr energy : -0.5265453496E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008556199E+03 ( -0.95646E+01/ion) - - kinetic (planewave) : 0.1485531031E+03 ( 0.30949E+01/electron) - V_local (planewave) : -0.1455744606E+03 ( -0.30328E+01/electron) - V_nl (planewave) : -0.4112159485E+01 ( -0.85670E-01/electron) - V_Coul (planewave) : 0.9145400900E+02 ( 0.19053E+01/electron) - V_xc. (planewave) : -0.6808667512E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8503308484E+00 - - orbital energies: - 0.5987753E+00 ( 16.294eV) - 0.5876226E+00 ( 15.990eV) - 0.5827287E+00 ( 15.857eV) - 0.5524337E+00 ( 15.033eV) - 0.5493438E+00 ( 14.949eV) - 0.5356465E+00 ( 14.576eV) - 0.5168688E+00 ( 14.065eV) - 0.5023742E+00 ( 13.670eV) - 0.4863270E+00 ( 13.234eV) - 0.4804422E+00 ( 13.074eV) - 0.4628871E+00 ( 12.596eV) - 0.4563345E+00 ( 12.418eV) - 0.4507419E+00 ( 12.265eV) - 0.4422167E+00 ( 12.033eV) - 0.4339564E+00 ( 11.809eV) - 0.4268507E+00 ( 11.615eV) - 0.4078819E+00 ( 11.099eV) - 0.4053636E+00 ( 11.031eV) - 0.3811008E+00 ( 10.370eV) - 0.3531179E+00 ( 9.609eV) - 0.3426244E+00 ( 9.323eV) - 0.3330006E+00 ( 9.061eV) - 0.3258081E+00 ( 8.866eV) - 0.3106365E+00 ( 8.453eV) - 0.2972731E+00 ( 8.089eV) - 0.2957995E+00 ( 8.049eV) - 0.2791179E+00 ( 7.595eV) - 0.2714628E+00 ( 7.387eV) - 0.2509361E+00 ( 6.828eV) - 0.2309516E+00 ( 6.285eV) - 0.2047971E+00 ( 5.573eV) - 0.2000569E+00 ( 5.444eV) - 0.1705050E+00 ( 4.640eV) - 0.1676775E+00 ( 4.563eV) - 0.1621816E+00 ( 4.413eV) - 0.1256880E+00 ( 3.420eV) - -0.7680427E-01 ( -2.090eV) - -0.8429358E-01 ( -2.294eV) - -0.1324472E+00 ( -3.604eV) - -0.1489179E+00 ( -4.052eV) - -0.1606723E+00 ( -4.372eV) - -0.1846115E+00 ( -5.024eV) - -0.1899565E+00 ( -5.169eV) - -0.2343577E+00 ( -6.377eV) - -0.2518008E+00 ( -6.852eV) - -0.2858662E+00 ( -7.779eV) - -0.3068745E+00 ( -8.351eV) - -0.4080201E+00 ( -11.103eV) - - Total PSPW energy : -0.2089166674E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310801E+01 - main loop : 0.119104E+02 - epilogue : 0.374610E-01 - total : 0.150559E+02 - cputime/step: 0.154680E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.968461E-01 0.125774E-02 - dot products : 0.226736E+01 0.294462E-01 - geodesic : 0.224247E+01 0.291230E-01 - ffm_dgemm : 0.422562E+00 0.548782E-02 - fmf_dgemm : 0.167155E+01 0.217084E-01 - m_diagonalize : 0.394857E-01 0.512801E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.275259E+00 0.357479E-02 - local pseudopotentials : 0.591993E-03 0.768823E-05 - non-local pseudopotentials : 0.285641E+01 0.370962E-01 - hartree potentials : 0.106268E-01 0.138010E-03 - ion-ion interaction : 0.119636E+01 0.155371E-01 - structure factors : 0.940681E-01 0.122166E-02 - phase factors : 0.650883E-04 0.845302E-06 - masking and packing : 0.393597E+00 0.511165E-02 - queue fft : 0.362525E+01 0.470812E-01 - queue fft (serial) : 0.197667E+01 0.256711E-01 - queue fft (message passing): 0.137542E+01 0.178626E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.232 11.264 0.109 > - a3=< -1.274 0.441 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.266 c= 9.739 - alpha= 86.700 beta= 92.243 gamma= 93.610 - omega= 729.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62514932 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089173659E+03 -0.39136E-05 0.51360E-03 - 20 -0.2089173732E+03 -0.66795E-07 0.27779E-06 - 30 -0.2089173734E+03 -0.12799E-08 0.31947E-08 - 40 -0.2089173734E+03 -0.82420E-09 0.47071E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:43:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089173734E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2219696381E+02 ( 0.46244E+00/electron) - hartree energy : 0.4576019050E+02 ( 0.95334E+00/electron) - exc-corr energy : -0.5264844960E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2007845700E+03 ( -0.95612E+01/ion) - - kinetic (planewave) : 0.1485239599E+03 ( 0.30942E+01/electron) - V_local (planewave) : -0.1456582243E+03 ( -0.30345E+01/electron) - V_nl (planewave) : -0.4110279810E+01 ( -0.85631E-01/electron) - V_Coul (planewave) : 0.9152038100E+02 ( 0.19067E+01/electron) - V_xc. (planewave) : -0.6807887294E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8505496095E+00 - - orbital energies: - 0.5982594E+00 ( 16.280eV) - 0.5871094E+00 ( 15.976eV) - 0.5824161E+00 ( 15.848eV) - 0.5519330E+00 ( 15.019eV) - 0.5489594E+00 ( 14.938eV) - 0.5353023E+00 ( 14.566eV) - 0.5164793E+00 ( 14.054eV) - 0.5018014E+00 ( 13.655eV) - 0.4858047E+00 ( 13.220eV) - 0.4800918E+00 ( 13.064eV) - 0.4627677E+00 ( 12.593eV) - 0.4557999E+00 ( 12.403eV) - 0.4504626E+00 ( 12.258eV) - 0.4417424E+00 ( 12.021eV) - 0.4337633E+00 ( 11.803eV) - 0.4262728E+00 ( 11.600eV) - 0.4075397E+00 ( 11.090eV) - 0.4050540E+00 ( 11.022eV) - 0.3805313E+00 ( 10.355eV) - 0.3528905E+00 ( 9.603eV) - 0.3426588E+00 ( 9.324eV) - 0.3324196E+00 ( 9.046eV) - 0.3254250E+00 ( 8.855eV) - 0.3104693E+00 ( 8.448eV) - 0.2970664E+00 ( 8.084eV) - 0.2954502E+00 ( 8.040eV) - 0.2786060E+00 ( 7.581eV) - 0.2712099E+00 ( 7.380eV) - 0.2506094E+00 ( 6.819eV) - 0.2306016E+00 ( 6.275eV) - 0.2045198E+00 ( 5.565eV) - 0.1995149E+00 ( 5.429eV) - 0.1703536E+00 ( 4.636eV) - 0.1668424E+00 ( 4.540eV) - 0.1614751E+00 ( 4.394eV) - 0.1250253E+00 ( 3.402eV) - -0.7724945E-01 ( -2.102eV) - -0.8441360E-01 ( -2.297eV) - -0.1323801E+00 ( -3.602eV) - -0.1494080E+00 ( -4.066eV) - -0.1609712E+00 ( -4.380eV) - -0.1849887E+00 ( -5.034eV) - -0.1904516E+00 ( -5.182eV) - -0.2345758E+00 ( -6.383eV) - -0.2520668E+00 ( -6.859eV) - -0.2861843E+00 ( -7.788eV) - -0.3075478E+00 ( -8.369eV) - -0.4085084E+00 ( -11.116eV) - - Total PSPW energy : -0.2089173734E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310809E+01 - main loop : 0.107331E+02 - epilogue : 0.365670E-01 - total : 0.138778E+02 - cputime/step: 0.153330E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.884402E-01 0.126343E-02 - dot products : 0.195185E+01 0.278836E-01 - geodesic : 0.188117E+01 0.268738E-01 - ffm_dgemm : 0.395459E+00 0.564941E-02 - fmf_dgemm : 0.152556E+01 0.217937E-01 - m_diagonalize : 0.369291E-01 0.527559E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250747E+00 0.358210E-02 - local pseudopotentials : 0.659943E-03 0.942775E-05 - non-local pseudopotentials : 0.253477E+01 0.362110E-01 - hartree potentials : 0.973344E-02 0.139049E-03 - ion-ion interaction : 0.119645E+01 0.170922E-01 - structure factors : 0.897489E-01 0.128213E-02 - phase factors : 0.619888E-04 0.885555E-06 - masking and packing : 0.362471E+00 0.517816E-02 - queue fft : 0.329106E+01 0.470151E-01 - queue fft (serial) : 0.179903E+01 0.257005E-01 - queue fft (message passing): 0.124249E+01 0.177499E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:43:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:43:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996466461086 47.99999999999999 3.5335389142687745E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.445 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.672 beta= 92.248 gamma= 93.628 - omega= 729.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62541192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:43:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089167321E+03 -0.29203E-05 0.45104E-03 - 20 -0.2089167375E+03 -0.49720E-07 0.20612E-06 - 30 -0.2089167376E+03 -0.87400E-09 0.22195E-08 - 40 -0.2089167376E+03 -0.70207E-09 0.36059E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089167376E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2223441767E+02 ( 0.46322E+00/electron) - hartree energy : 0.4573264502E+02 ( 0.95276E+00/electron) - exc-corr energy : -0.5265457934E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008506840E+03 ( -0.95643E+01/ion) - - kinetic (planewave) : 0.1485535403E+03 ( 0.30949E+01/electron) - V_local (planewave) : -0.1455851061E+03 ( -0.30330E+01/electron) - V_nl (planewave) : -0.4112553492E+01 ( -0.85678E-01/electron) - V_Coul (planewave) : 0.9146529003E+02 ( 0.19055E+01/electron) - V_xc. (planewave) : -0.6808675307E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8503272448E+00 - - orbital energies: - 0.5987177E+00 ( 16.292eV) - 0.5876456E+00 ( 15.991eV) - 0.5827238E+00 ( 15.857eV) - 0.5524605E+00 ( 15.033eV) - 0.5493484E+00 ( 14.949eV) - 0.5356483E+00 ( 14.576eV) - 0.5168767E+00 ( 14.065eV) - 0.5024606E+00 ( 13.673eV) - 0.4863071E+00 ( 13.233eV) - 0.4804164E+00 ( 13.073eV) - 0.4628639E+00 ( 12.595eV) - 0.4563718E+00 ( 12.419eV) - 0.4507780E+00 ( 12.266eV) - 0.4422886E+00 ( 12.035eV) - 0.4339171E+00 ( 11.808eV) - 0.4267946E+00 ( 11.614eV) - 0.4078848E+00 ( 11.099eV) - 0.4053596E+00 ( 11.030eV) - 0.3810994E+00 ( 10.370eV) - 0.3531399E+00 ( 9.610eV) - 0.3426369E+00 ( 9.324eV) - 0.3329805E+00 ( 9.061eV) - 0.3257527E+00 ( 8.864eV) - 0.3106615E+00 ( 8.454eV) - 0.2973054E+00 ( 8.090eV) - 0.2958067E+00 ( 8.049eV) - 0.2791277E+00 ( 7.596eV) - 0.2714985E+00 ( 7.388eV) - 0.2509268E+00 ( 6.828eV) - 0.2309484E+00 ( 6.284eV) - 0.2048108E+00 ( 5.573eV) - 0.2000716E+00 ( 5.444eV) - 0.1704977E+00 ( 4.640eV) - 0.1677062E+00 ( 4.564eV) - 0.1621798E+00 ( 4.413eV) - 0.1257214E+00 ( 3.421eV) - -0.7683159E-01 ( -2.091eV) - -0.8422798E-01 ( -2.292eV) - -0.1324411E+00 ( -3.604eV) - -0.1489611E+00 ( -4.053eV) - -0.1607321E+00 ( -4.374eV) - -0.1845357E+00 ( -5.022eV) - -0.1899204E+00 ( -5.168eV) - -0.2343954E+00 ( -6.378eV) - -0.2517361E+00 ( -6.850eV) - -0.2858504E+00 ( -7.778eV) - -0.3068792E+00 ( -8.351eV) - -0.4080153E+00 ( -11.103eV) - - Total PSPW energy : -0.2089167376E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312506E+01 - main loop : 0.108848E+02 - epilogue : 0.407639E-01 - total : 0.140507E+02 - cputime/step: 0.155498E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.886848E-01 0.126693E-02 - dot products : 0.200864E+01 0.286948E-01 - geodesic : 0.193922E+01 0.277032E-01 - ffm_dgemm : 0.399132E+00 0.570189E-02 - fmf_dgemm : 0.155283E+01 0.221833E-01 - m_diagonalize : 0.369661E-01 0.528087E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.250547E+00 0.357924E-02 - local pseudopotentials : 0.607014E-03 0.867162E-05 - non-local pseudopotentials : 0.261149E+01 0.373070E-01 - hartree potentials : 0.968003E-02 0.138286E-03 - ion-ion interaction : 0.119674E+01 0.170962E-01 - structure factors : 0.903656E-01 0.129094E-02 - phase factors : 0.660419E-04 0.943456E-06 - masking and packing : 0.363233E+00 0.518905E-02 - queue fft : 0.330113E+01 0.471590E-01 - queue fft (serial) : 0.179368E+01 0.256241E-01 - queue fft (message passing): 0.125839E+01 0.179770E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:02 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.445 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.739 - alpha= 86.672 beta= 92.248 gamma= 93.628 - omega= 729.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62541192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089168717E+03 -0.17635E-06 0.37110E-04 - 20 -0.2089168721E+03 -0.31977E-08 0.11703E-07 - 30 -0.2089168721E+03 -0.98733E-09 0.66061E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089168721E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2223557599E+02 ( 0.46324E+00/electron) - hartree energy : 0.4574388265E+02 ( 0.95300E+00/electron) - exc-corr energy : -0.5265465643E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008408016E+03 ( -0.95638E+01/ion) - - kinetic (planewave) : 0.1485543595E+03 ( 0.30949E+01/electron) - V_local (planewave) : -0.1456063345E+03 ( -0.30335E+01/electron) - V_nl (planewave) : -0.4113321632E+01 ( -0.85694E-01/electron) - V_Coul (planewave) : 0.9148776531E+02 ( 0.19060E+01/electron) - V_xc. (planewave) : -0.6808689268E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8503202729E+00 - - orbital energies: - 0.5986022E+00 ( 16.289eV) - 0.5876911E+00 ( 15.992eV) - 0.5827149E+00 ( 15.857eV) - 0.5525145E+00 ( 15.035eV) - 0.5493575E+00 ( 14.949eV) - 0.5356506E+00 ( 14.576eV) - 0.5168924E+00 ( 14.065eV) - 0.5026332E+00 ( 13.677eV) - 0.4862675E+00 ( 13.232eV) - 0.4803644E+00 ( 13.071eV) - 0.4628179E+00 ( 12.594eV) - 0.4564463E+00 ( 12.421eV) - 0.4508494E+00 ( 12.268eV) - 0.4424320E+00 ( 12.039eV) - 0.4338382E+00 ( 11.805eV) - 0.4266815E+00 ( 11.611eV) - 0.4078898E+00 ( 11.099eV) - 0.4053503E+00 ( 11.030eV) - 0.3810954E+00 ( 10.370eV) - 0.3531838E+00 ( 9.611eV) - 0.3426615E+00 ( 9.324eV) - 0.3329411E+00 ( 9.060eV) - 0.3256409E+00 ( 8.861eV) - 0.3107109E+00 ( 8.455eV) - 0.2973695E+00 ( 8.092eV) - 0.2958208E+00 ( 8.050eV) - 0.2791463E+00 ( 7.596eV) - 0.2715699E+00 ( 7.390eV) - 0.2509072E+00 ( 6.828eV) - 0.2309411E+00 ( 6.284eV) - 0.2048369E+00 ( 5.574eV) - 0.2000996E+00 ( 5.445eV) - 0.1704838E+00 ( 4.639eV) - 0.1677638E+00 ( 4.565eV) - 0.1621752E+00 ( 4.413eV) - 0.1257880E+00 ( 3.423eV) - -0.7688575E-01 ( -2.092eV) - -0.8409631E-01 ( -2.288eV) - -0.1324302E+00 ( -3.604eV) - -0.1490486E+00 ( -4.056eV) - -0.1608523E+00 ( -4.377eV) - -0.1843841E+00 ( -5.017eV) - -0.1898486E+00 ( -5.166eV) - -0.2344729E+00 ( -6.380eV) - -0.2516071E+00 ( -6.847eV) - -0.2858199E+00 ( -7.778eV) - -0.3068898E+00 ( -8.351eV) - -0.4080058E+00 ( -11.102eV) - - Total PSPW energy : -0.2089168721E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.228342E+00 - main loop : 0.819629E+01 - epilogue : 0.370810E-01 - total : 0.846171E+01 - cputime/step: 0.154647E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.658402E-01 0.124227E-02 - dot products : 0.152266E+01 0.287294E-01 - geodesic : 0.137747E+01 0.259899E-01 - ffm_dgemm : 0.288404E+00 0.544158E-02 - fmf_dgemm : 0.114084E+01 0.215253E-01 - m_diagonalize : 0.271437E-01 0.512146E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188967E+00 0.356541E-02 - local pseudopotentials : 0.782013E-03 0.147550E-04 - non-local pseudopotentials : 0.204805E+01 0.386424E-01 - hartree potentials : 0.760150E-02 0.143425E-03 - ion-ion interaction : 0.899174E+00 0.169656E-01 - structure factors : 0.692012E-01 0.130568E-02 - phase factors : 0.660419E-04 0.124607E-05 - masking and packing : 0.258801E+00 0.488304E-02 - queue fft : 0.245825E+01 0.463820E-01 - queue fft (serial) : 0.135288E+01 0.255261E-01 - queue fft (message passing): 0.913872E+00 0.172429E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:11 2011 <<< -warning: line search wanted E= -208.918853 found E= -208.909420 Giving up search, set alpha= 0.02 - - -------- - Step 144 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14301210 5.21791423 3.34381040 - 2 Si 14.0000 3.98997907 6.19503835 7.03691361 - 3 Si 14.0000 1.02354345 10.11935437 4.31552709 - 4 Si 14.0000 4.10944771 1.29359821 6.06519693 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68364198 8.25106910 8.85675157 - 7 Mg 12.0000 4.44934919 3.16188348 1.52397244 - 8 O 8.0000 0.48620504 8.51180252 1.84069875 - 9 O 8.0000 4.64678612 2.90115006 8.54002526 - 10 O 8.0000 3.41942702 7.05231672 4.08243101 - 11 O 8.0000 1.71356414 4.36063586 6.29829300 - 12 O 8.0000 1.55174382 4.60312712 0.51688824 - 13 O 8.0000 3.58124734 6.80982546 9.86383577 - 14 O 8.0000 1.80069341 1.45337505 2.55584497 - 15 O 8.0000 3.33229775 9.95957753 7.82487905 - 16 O 8.0000 4.60771738 10.73341471 3.77345754 - 17 O 8.0000 0.52527378 0.67953787 6.60726647 - 18 O 8.0000 -0.07457161 7.72659053 5.79780079 - 19 O 8.0000 5.20756277 3.68636205 4.58292322 - 20 H 1.0000 4.78860442 7.51702465 2.62625456 - 21 H 1.0000 0.34438674 3.89592793 7.75446946 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - a= 6.677 b= 11.262 c= 9.739 - alpha= 86.679 beta= 92.247 gamma= 93.624 - omega= 729.2 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.627 > - a2=< -0.234 11.259 0.109 > - a3=< -1.274 0.444 9.645 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.262 c= 9.739 - alpha= 86.679 beta= 92.247 gamma= 93.624 - omega= 729.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62534628 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164240E+03 -0.23736E-06 0.62762E-04 - 20 -0.2089164245E+03 -0.40275E-08 0.12691E-07 - 30 -0.2089164245E+03 -0.78843E-09 0.12151E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164245E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2222467344E+02 ( 0.46301E+00/electron) - hartree energy : 0.4573488912E+02 ( 0.95281E+00/electron) - exc-corr energy : -0.5265290747E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2008378855E+03 ( -0.95637E+01/ion) - - kinetic (planewave) : 0.1485444969E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1455942549E+03 ( -0.30332E+01/electron) - V_nl (planewave) : -0.4110762640E+01 ( -0.85641E-01/electron) - V_Coul (planewave) : 0.9146977823E+02 ( 0.19056E+01/electron) - V_xc. (planewave) : -0.6808458413E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8503837307E+00 - - orbital energies: - 0.5986450E+00 ( 16.290eV) - 0.5874863E+00 ( 15.986eV) - 0.5826547E+00 ( 15.855eV) - 0.5523013E+00 ( 15.029eV) - 0.5492695E+00 ( 14.947eV) - 0.5355626E+00 ( 14.574eV) - 0.5167801E+00 ( 14.062eV) - 0.5022559E+00 ( 13.667eV) - 0.4861903E+00 ( 13.230eV) - 0.4803505E+00 ( 13.071eV) - 0.4628502E+00 ( 12.595eV) - 0.4562023E+00 ( 12.414eV) - 0.4506703E+00 ( 12.263eV) - 0.4420926E+00 ( 12.030eV) - 0.4339182E+00 ( 11.808eV) - 0.4267205E+00 ( 11.612eV) - 0.4077952E+00 ( 11.097eV) - 0.4052895E+00 ( 11.029eV) - 0.3809518E+00 ( 10.366eV) - 0.3530567E+00 ( 9.607eV) - 0.3426433E+00 ( 9.324eV) - 0.3328575E+00 ( 9.058eV) - 0.3257224E+00 ( 8.863eV) - 0.3105916E+00 ( 8.452eV) - 0.2972161E+00 ( 8.088eV) - 0.2957124E+00 ( 8.047eV) - 0.2789918E+00 ( 7.592eV) - 0.2714114E+00 ( 7.386eV) - 0.2508575E+00 ( 6.826eV) - 0.2308628E+00 ( 6.282eV) - 0.2047345E+00 ( 5.571eV) - 0.1999146E+00 ( 5.440eV) - 0.1704742E+00 ( 4.639eV) - 0.1674668E+00 ( 4.557eV) - 0.1620056E+00 ( 4.408eV) - 0.1255242E+00 ( 3.416eV) - -0.7691729E-01 ( -2.093eV) - -0.8432838E-01 ( -2.295eV) - -0.1324334E+00 ( -3.604eV) - -0.1490471E+00 ( -4.056eV) - -0.1607543E+00 ( -4.374eV) - -0.1847083E+00 ( -5.026eV) - -0.1900808E+00 ( -5.172eV) - -0.2344151E+00 ( -6.379eV) - -0.2518701E+00 ( -6.854eV) - -0.2859488E+00 ( -7.781eV) - -0.3070471E+00 ( -8.355eV) - -0.4081427E+00 ( -11.106eV) - - Total PSPW energy : -0.2089164245E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00269 0.00316 -0.00410 ) - 2 Si ( -0.00269 -0.00316 0.00410 ) - 3 Si ( 0.00100 -0.00309 -0.00467 ) - 4 Si ( -0.00100 0.00309 0.00467 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00581 0.00331 0.00379 ) - 7 Mg ( -0.00581 -0.00331 -0.00379 ) - 8 O ( 0.00831 0.00769 -0.01596 ) - 9 O ( -0.00831 -0.00769 0.01596 ) - 10 O ( 0.00658 0.01888 0.01771 ) - 11 O ( -0.00658 -0.01888 -0.01771 ) - 12 O ( -0.00488 -0.00190 0.04056 ) - 13 O ( 0.00488 0.00190 -0.04056 ) - 14 O ( -0.01098 0.02028 0.00176 ) - 15 O ( 0.01098 -0.02028 -0.00176 ) - 16 O ( -0.03239 0.02508 0.02524 ) - 17 O ( 0.03239 -0.02508 -0.02524 ) - 18 O ( 0.00710 -0.01428 0.01247 ) - 19 O ( -0.00710 0.01428 -0.01247 ) - 20 H ( -0.00024 0.00116 -0.00111 ) - 21 H ( 0.00024 -0.00116 0.00111 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.110966E+00 - |F|/nion = 0.528409E-02 - max|Fatom|= 0.481151E-01 ( 2.474eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.02945 0.00869 -0.00426 ) - ( 0.01242 0.04370 -0.01185 ) - ( 0.00244 -0.01021 0.03159 ) - =================================================== - |S| = 0.65370E-01 - pressure = 0.349E-01 au - = 0.103E+02 Mbar - = 0.103E+04 GPa - = 0.101E+08 atm - - - dE/da = 0.02898 - dE/db = 0.04341 - dE/dc = 0.03130 - dE/dalpha = 0.12956 - dE/dbeta = 0.00330 - dE/dgamma = -0.09159 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310607E+01 - main loop : 0.133031E+02 - epilogue : 0.370178E-01 - total : 0.164462E+02 - cputime/step: 0.237556E+00 ( 56 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.972917E-01 0.173735E-02 - dot products : 0.181443E+01 0.324006E-01 - geodesic : 0.157142E+01 0.280610E-01 - ffm_dgemm : 0.311595E+00 0.556420E-02 - fmf_dgemm : 0.121861E+01 0.217609E-01 - m_diagonalize : 0.289834E-01 0.517560E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.201292E+00 0.359449E-02 - local pseudopotentials : 0.486732E-02 0.869163E-04 - non-local pseudopotentials : 0.236568E+01 0.422442E-01 - hartree potentials : 0.773883E-02 0.138193E-03 - ion-ion interaction : 0.185233E+01 0.330772E-01 - structure factors : 0.852990E-01 0.152320E-02 - phase factors : 0.629425E-04 0.112397E-05 - masking and packing : 0.307766E+00 0.549582E-02 - queue fft : 0.264950E+01 0.473124E-01 - queue fft (serial) : 0.143921E+01 0.257002E-01 - queue fft (message passing): 0.101128E+01 0.180586E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:27 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 144 -208.91642449 1.4D-03 0.39661 0.12904 0.00024 0.00151 10427.2 - ok ok - - Forcing step in negative mode 1 eval=-5.3D+00 grad=-1.2D-03 step= 9.0D-03 - Taking step in negative mode 2 eval=-4.8D-01 grad= 2.9D-02 step=-6.0D-02 - Taking step in negative mode 3 eval=-3.0D-01 grad= 6.7D-03 step=-2.2D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987801592248 47.99999999999999 1.2198407751640161E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.297 0.628 > - a2=< -0.238 11.247 0.110 > - a3=< -1.274 0.453 9.636 > - reciprocal: b1=< 0.935 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.250 c= 9.731 - alpha= 86.619 beta= 92.243 gamma= 93.700 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62600672 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089149400E+03 -0.45362E-03 0.69480E-01 - 20 -0.2089157751E+03 -0.71220E-05 0.28722E-04 - 30 -0.2089157890E+03 -0.12098E-06 0.23715E-06 - 40 -0.2089157893E+03 -0.24581E-08 0.66440E-08 - 50 -0.2089157893E+03 -0.80982E-09 0.39910E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:44:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089157893E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2234166633E+02 ( 0.46545E+00/electron) - hartree energy : 0.4545665193E+02 ( 0.94701E+00/electron) - exc-corr energy : -0.5266925185E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2012365347E+03 ( -0.95827E+01/ion) - - kinetic (planewave) : 0.1486177987E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1449857515E+03 ( -0.30205E+01/electron) - V_nl (planewave) : -0.4098701857E+01 ( -0.85390E-01/electron) - V_Coul (planewave) : 0.9091330386E+02 ( 0.18940E+01/electron) - V_xc. (planewave) : -0.6810498288E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8496703186E+00 - - orbital energies: - 0.6000439E+00 ( 16.328eV) - 0.5896777E+00 ( 16.046eV) - 0.5812747E+00 ( 15.817eV) - 0.5529865E+00 ( 15.048eV) - 0.5482554E+00 ( 14.919eV) - 0.5337426E+00 ( 14.524eV) - 0.5170464E+00 ( 14.070eV) - 0.5040185E+00 ( 13.715eV) - 0.4889482E+00 ( 13.305eV) - 0.4810911E+00 ( 13.091eV) - 0.4621535E+00 ( 12.576eV) - 0.4584545E+00 ( 12.475eV) - 0.4516113E+00 ( 12.289eV) - 0.4442231E+00 ( 12.088eV) - 0.4323392E+00 ( 11.765eV) - 0.4292573E+00 ( 11.681eV) - 0.4083354E+00 ( 11.111eV) - 0.4050259E+00 ( 11.021eV) - 0.3846717E+00 ( 10.468eV) - 0.3538173E+00 ( 9.628eV) - 0.3395078E+00 ( 9.239eV) - 0.3361071E+00 ( 9.146eV) - 0.3281265E+00 ( 8.929eV) - 0.3099032E+00 ( 8.433eV) - 0.2976007E+00 ( 8.098eV) - 0.2970505E+00 ( 8.083eV) - 0.2822807E+00 ( 7.681eV) - 0.2711794E+00 ( 7.379eV) - 0.2521194E+00 ( 6.861eV) - 0.2325743E+00 ( 6.329eV) - 0.2047056E+00 ( 5.570eV) - 0.2044061E+00 ( 5.562eV) - 0.1734935E+00 ( 4.721eV) - 0.1695969E+00 ( 4.615eV) - 0.1678881E+00 ( 4.569eV) - 0.1310722E+00 ( 3.567eV) - -0.7660005E-01 ( -2.084eV) - -0.8654486E-01 ( -2.355eV) - -0.1365503E+00 ( -3.716eV) - -0.1467038E+00 ( -3.992eV) - -0.1597166E+00 ( -4.346eV) - -0.1832881E+00 ( -4.988eV) - -0.1871824E+00 ( -5.094eV) - -0.2347538E+00 ( -6.388eV) - -0.2510237E+00 ( -6.831eV) - -0.2853991E+00 ( -7.766eV) - -0.3017814E+00 ( -8.212eV) - -0.4042089E+00 ( -10.999eV) - - Total PSPW energy : -0.2089157893E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314281E+01 - main loop : 0.151826E+02 - epilogue : 0.371211E-01 - total : 0.183625E+02 - cputime/step: 0.153359E+00 ( 99 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.124361E+00 0.125617E-02 - dot products : 0.293805E+01 0.296773E-01 - geodesic : 0.294484E+01 0.297459E-01 - ffm_dgemm : 0.554357E+00 0.559957E-02 - fmf_dgemm : 0.213744E+01 0.215903E-01 - m_diagonalize : 0.515261E-01 0.520465E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.353988E+00 0.357563E-02 - local pseudopotentials : 0.649929E-03 0.656494E-05 - non-local pseudopotentials : 0.357931E+01 0.361546E-01 - hartree potentials : 0.138206E-01 0.139603E-03 - ion-ion interaction : 0.149573E+01 0.151084E-01 - structure factors : 0.117690E+00 0.118879E-02 - phase factors : 0.531673E-04 0.537044E-06 - masking and packing : 0.506798E+00 0.511917E-02 - queue fft : 0.465760E+01 0.470465E-01 - queue fft (serial) : 0.254243E+01 0.256811E-01 - queue fft (message passing): 0.175591E+01 0.177365E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:44:46 2011 <<< - Line search: - step= 0.50 grad=-1.5D-02 hess= 3.3D-02 energy= -208.915789 mode=bracket - new step= 0.23 predicted energy= -208.918199 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:44:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.627 > - a2=< -0.236 11.253 0.110 > - a3=< -1.274 0.448 9.641 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.256 c= 9.735 - alpha= 86.651 beta= 92.245 gamma= 93.659 - omega= 728.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62565120 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:44:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089135325E+03 -0.12931E-03 0.20137E-01 - 20 -0.2089137738E+03 -0.21768E-05 0.85036E-05 - 30 -0.2089137782E+03 -0.38666E-07 0.82996E-07 - 40 -0.2089137782E+03 -0.77787E-09 0.22335E-08 - 50 -0.2089137782E+03 -0.54506E-09 0.26903E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089137782E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2227975452E+02 ( 0.46416E+00/electron) - hartree energy : 0.4559882040E+02 ( 0.94998E+00/electron) - exc-corr energy : -0.5265951206E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2010279597E+03 ( -0.95728E+01/ion) - - kinetic (planewave) : 0.1485667463E+03 ( 0.30951E+01/electron) - V_local (planewave) : -0.1452936320E+03 ( -0.30270E+01/electron) - V_nl (planewave) : -0.4098241123E+01 ( -0.85380E-01/electron) - V_Coul (planewave) : 0.9119764081E+02 ( 0.19000E+01/electron) - V_xc. (planewave) : -0.6809275938E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8500353876E+00 - - orbital energies: - 0.5993398E+00 ( 16.309eV) - 0.5883976E+00 ( 16.011eV) - 0.5819909E+00 ( 15.837eV) - 0.5525035E+00 ( 15.035eV) - 0.5488001E+00 ( 14.934eV) - 0.5348868E+00 ( 14.555eV) - 0.5170430E+00 ( 14.070eV) - 0.5031010E+00 ( 13.690eV) - 0.4873637E+00 ( 13.262eV) - 0.4807058E+00 ( 13.081eV) - 0.4623733E+00 ( 12.582eV) - 0.4572570E+00 ( 12.443eV) - 0.4512013E+00 ( 12.278eV) - 0.4430491E+00 ( 12.056eV) - 0.4331727E+00 ( 11.787eV) - 0.4279582E+00 ( 11.645eV) - 0.4081051E+00 ( 11.105eV) - 0.4053542E+00 ( 11.030eV) - 0.3826594E+00 ( 10.413eV) - 0.3532535E+00 ( 9.613eV) - 0.3412354E+00 ( 9.286eV) - 0.3346130E+00 ( 9.105eV) - 0.3268680E+00 ( 8.895eV) - 0.3102616E+00 ( 8.443eV) - 0.2971688E+00 ( 8.086eV) - 0.2965915E+00 ( 8.071eV) - 0.2805344E+00 ( 7.634eV) - 0.2713178E+00 ( 7.383eV) - 0.2514709E+00 ( 6.843eV) - 0.2316203E+00 ( 6.303eV) - 0.2047701E+00 ( 5.572eV) - 0.2019876E+00 ( 5.496eV) - 0.1702312E+00 ( 4.632eV) - 0.1699259E+00 ( 4.624eV) - 0.1649049E+00 ( 4.487eV) - 0.1280935E+00 ( 3.486eV) - -0.7674951E-01 ( -2.088eV) - -0.8529396E-01 ( -2.321eV) - -0.1343970E+00 ( -3.657eV) - -0.1479673E+00 ( -4.026eV) - -0.1603376E+00 ( -4.363eV) - -0.1840359E+00 ( -5.008eV) - -0.1887739E+00 ( -5.137eV) - -0.2345353E+00 ( -6.382eV) - -0.2514861E+00 ( -6.843eV) - -0.2856918E+00 ( -7.774eV) - -0.3046378E+00 ( -8.290eV) - -0.4063277E+00 ( -11.057eV) - - Total PSPW energy : -0.2089137782E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310860E+01 - main loop : 0.145758E+02 - epilogue : 0.365539E-01 - total : 0.177210E+02 - cputime/step: 0.153430E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117468E+00 0.123651E-02 - dot products : 0.280916E+01 0.295701E-01 - geodesic : 0.270708E+01 0.284955E-01 - ffm_dgemm : 0.520772E+00 0.548182E-02 - fmf_dgemm : 0.201413E+01 0.212013E-01 - m_diagonalize : 0.480483E-01 0.505771E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.339864E+00 0.357751E-02 - local pseudopotentials : 0.584841E-03 0.615622E-05 - non-local pseudopotentials : 0.350958E+01 0.369429E-01 - hartree potentials : 0.133960E-01 0.141011E-03 - ion-ion interaction : 0.150106E+01 0.158007E-01 - structure factors : 0.117194E+00 0.123362E-02 - phase factors : 0.588894E-04 0.619888E-06 - masking and packing : 0.472054E+00 0.496899E-02 - queue fft : 0.444011E+01 0.467380E-01 - queue fft (serial) : 0.243177E+01 0.255976E-01 - queue fft (message passing): 0.166082E+01 0.174823E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.627 > - a2=< -0.234 11.258 0.109 > - a3=< -1.274 0.445 9.644 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.261 c= 9.738 - alpha= 86.672 beta= 92.246 gamma= 93.633 - omega= 729.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62542250 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154306E+03 -0.59621E-04 0.83426E-02 - 20 -0.2089155433E+03 -0.10415E-05 0.42011E-05 - 30 -0.2089155454E+03 -0.19219E-07 0.44588E-07 - 40 -0.2089155454E+03 -0.38887E-09 0.11169E-08 - 50 -0.2089155454E+03 -0.26688E-09 0.12389E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089155454E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2223862251E+02 ( 0.46330E+00/electron) - hartree energy : 0.4569985064E+02 ( 0.95208E+00/electron) - exc-corr energy : -0.5265444395E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2008863498E+03 ( -0.95660E+01/ion) - - kinetic (planewave) : 0.1485487015E+03 ( 0.30948E+01/electron) - V_local (planewave) : -0.1455165248E+03 ( -0.30316E+01/electron) - V_nl (planewave) : -0.4106778999E+01 ( -0.85558E-01/electron) - V_Coul (planewave) : 0.9139970129E+02 ( 0.19042E+01/electron) - V_xc. (planewave) : -0.6808647640E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8502940632E+00 - - orbital energies: - 0.5988566E+00 ( 16.296eV) - 0.5877059E+00 ( 15.992eV) - 0.5825265E+00 ( 15.851eV) - 0.5523886E+00 ( 15.031eV) - 0.5491350E+00 ( 14.943eV) - 0.5354009E+00 ( 14.569eV) - 0.5168584E+00 ( 14.065eV) - 0.5025312E+00 ( 13.675eV) - 0.4864629E+00 ( 13.237eV) - 0.4804329E+00 ( 13.073eV) - 0.4627079E+00 ( 12.591eV) - 0.4565524E+00 ( 12.424eV) - 0.4507814E+00 ( 12.266eV) - 0.4423508E+00 ( 12.037eV) - 0.4337399E+00 ( 11.803eV) - 0.4270285E+00 ( 11.620eV) - 0.4078582E+00 ( 11.098eV) - 0.4052852E+00 ( 11.028eV) - 0.3814006E+00 ( 10.379eV) - 0.3530348E+00 ( 9.607eV) - 0.3422735E+00 ( 9.314eV) - 0.3333548E+00 ( 9.071eV) - 0.3259996E+00 ( 8.871eV) - 0.3105011E+00 ( 8.449eV) - 0.2971914E+00 ( 8.087eV) - 0.2959600E+00 ( 8.054eV) - 0.2793656E+00 ( 7.602eV) - 0.2713476E+00 ( 7.384eV) - 0.2510206E+00 ( 6.831eV) - 0.2310434E+00 ( 6.287eV) - 0.2047354E+00 ( 5.571eV) - 0.2004426E+00 ( 5.454eV) - 0.1703285E+00 ( 4.635eV) - 0.1681504E+00 ( 4.576eV) - 0.1627284E+00 ( 4.428eV) - 0.1261510E+00 ( 3.433eV) - -0.7687173E-01 ( -2.092eV) - -0.8455230E-01 ( -2.301eV) - -0.1329352E+00 ( -3.617eV) - -0.1487819E+00 ( -4.049eV) - -0.1606527E+00 ( -4.372eV) - -0.1845372E+00 ( -5.022eV) - -0.1897615E+00 ( -5.164eV) - -0.2344373E+00 ( -6.379eV) - -0.2517674E+00 ( -6.851eV) - -0.2858862E+00 ( -7.779eV) - -0.3064480E+00 ( -8.339eV) - -0.4076896E+00 ( -11.094eV) - - Total PSPW energy : -0.2089155454E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311137E+01 - main loop : 0.147518E+02 - epilogue : 0.356741E-01 - total : 0.178989E+02 - cputime/step: 0.156934E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.114877E+00 0.122209E-02 - dot products : 0.277966E+01 0.295708E-01 - geodesic : 0.281236E+01 0.299187E-01 - ffm_dgemm : 0.520700E+00 0.553936E-02 - fmf_dgemm : 0.213364E+01 0.226983E-01 - m_diagonalize : 0.483918E-01 0.514807E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336636E+00 0.358123E-02 - local pseudopotentials : 0.595093E-03 0.633077E-05 - non-local pseudopotentials : 0.357389E+01 0.380201E-01 - hartree potentials : 0.132220E-01 0.140659E-03 - ion-ion interaction : 0.150326E+01 0.159922E-01 - structure factors : 0.115624E+00 0.123004E-02 - phase factors : 0.619888E-04 0.659456E-06 - masking and packing : 0.463355E+00 0.492930E-02 - queue fft : 0.442219E+01 0.470446E-01 - queue fft (serial) : 0.241757E+01 0.257188E-01 - queue fft (message passing): 0.166848E+01 0.177498E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:21 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.290 0.626 > - a2=< -0.233 11.260 0.109 > - a3=< -1.274 0.443 9.646 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.263 c= 9.740 - alpha= 86.686 beta= 92.247 gamma= 93.615 - omega= 729.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62527008 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089171506E+03 -0.27371E-04 0.37085E-02 - 20 -0.2089172029E+03 -0.49581E-06 0.20194E-05 - 30 -0.2089172040E+03 -0.95277E-08 0.22368E-07 - 40 -0.2089172040E+03 -0.94433E-09 0.43054E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089172040E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2221056561E+02 ( 0.46272E+00/electron) - hartree energy : 0.4577030468E+02 ( 0.95355E+00/electron) - exc-corr energy : -0.5265141517E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2007887968E+03 ( -0.95614E+01/ion) - - kinetic (planewave) : 0.1485399586E+03 ( 0.30946E+01/electron) - V_local (planewave) : -0.1456729673E+03 ( -0.30349E+01/electron) - V_nl (planewave) : -0.4114287922E+01 ( -0.85714E-01/electron) - V_Coul (planewave) : 0.9154060935E+02 ( 0.19071E+01/electron) - V_xc. (planewave) : -0.6808274709E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8504741363E+00 - - orbital energies: - 0.5984873E+00 ( 16.286eV) - 0.5872814E+00 ( 15.981eV) - 0.5827916E+00 ( 15.859eV) - 0.5523067E+00 ( 15.029eV) - 0.5493225E+00 ( 14.948eV) - 0.5356834E+00 ( 14.577eV) - 0.5166930E+00 ( 14.060eV) - 0.5019379E+00 ( 13.659eV) - 0.4859295E+00 ( 13.223eV) - 0.4802704E+00 ( 13.069eV) - 0.4630097E+00 ( 12.599eV) - 0.4559342E+00 ( 12.407eV) - 0.4505577E+00 ( 12.260eV) - 0.4419075E+00 ( 12.025eV) - 0.4340513E+00 ( 11.811eV) - 0.4263463E+00 ( 11.602eV) - 0.4077226E+00 ( 11.095eV) - 0.4052561E+00 ( 11.028eV) - 0.3805357E+00 ( 10.355eV) - 0.3530925E+00 ( 9.608eV) - 0.3429539E+00 ( 9.332eV) - 0.3323872E+00 ( 9.045eV) - 0.3254421E+00 ( 8.856eV) - 0.3106887E+00 ( 8.454eV) - 0.2972541E+00 ( 8.089eV) - 0.2954976E+00 ( 8.041eV) - 0.2786051E+00 ( 7.581eV) - 0.2714204E+00 ( 7.386eV) - 0.2506820E+00 ( 6.821eV) - 0.2306778E+00 ( 6.277eV) - 0.2046933E+00 ( 5.570eV) - 0.1994447E+00 ( 5.427eV) - 0.1705814E+00 ( 4.642eV) - 0.1667882E+00 ( 4.539eV) - 0.1612902E+00 ( 4.389eV) - 0.1248906E+00 ( 3.398eV) - -0.7698340E-01 ( -2.095eV) - -0.8411578E-01 ( -2.289eV) - -0.1319436E+00 ( -3.590eV) - -0.1493080E+00 ( -4.063eV) - -0.1608421E+00 ( -4.377eV) - -0.1848902E+00 ( -5.031eV) - -0.1904115E+00 ( -5.181eV) - -0.2343995E+00 ( -6.378eV) - -0.2519761E+00 ( -6.857eV) - -0.2860168E+00 ( -7.783eV) - -0.3076415E+00 ( -8.371eV) - -0.4086032E+00 ( -11.119eV) - - Total PSPW energy : -0.2089172040E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311981E+01 - main loop : 0.123681E+02 - epilogue : 0.363979E-01 - total : 0.155243E+02 - cputime/step: 0.152692E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.100429E+00 0.123986E-02 - dot products : 0.236356E+01 0.291797E-01 - geodesic : 0.234829E+01 0.289912E-01 - ffm_dgemm : 0.452772E+00 0.558978E-02 - fmf_dgemm : 0.176467E+01 0.217861E-01 - m_diagonalize : 0.425632E-01 0.525472E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.289588E+00 0.357516E-02 - local pseudopotentials : 0.864983E-03 0.106788E-04 - non-local pseudopotentials : 0.293130E+01 0.361889E-01 - hartree potentials : 0.118122E-01 0.145830E-03 - ion-ion interaction : 0.120315E+01 0.148537E-01 - structure factors : 0.966361E-01 0.119304E-02 - phase factors : 0.548363E-04 0.676991E-06 - masking and packing : 0.407957E+00 0.503651E-02 - queue fft : 0.377914E+01 0.466560E-01 - queue fft (serial) : 0.207555E+01 0.256240E-01 - queue fft (message passing): 0.141315E+01 0.174463E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.288 0.626 > - a2=< -0.232 11.263 0.109 > - a3=< -1.275 0.441 9.648 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.266 c= 9.742 - alpha= 86.700 beta= 92.248 gamma= 93.597 - omega= 729.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62511769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089205193E+03 -0.27730E-04 0.37059E-02 - 20 -0.2089205728E+03 -0.51329E-06 0.21654E-05 - 30 -0.2089205739E+03 -0.98920E-08 0.23707E-07 - 40 -0.2089205739E+03 -0.97879E-09 0.45736E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:45:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089205739E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2218268174E+02 ( 0.46214E+00/electron) - hartree energy : 0.4584524644E+02 ( 0.95511E+00/electron) - exc-corr energy : -0.5264872774E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2006887609E+03 ( -0.95566E+01/ion) - - kinetic (planewave) : 0.1485345883E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1458416045E+03 ( -0.30384E+01/electron) - V_nl (planewave) : -0.4121315549E+01 ( -0.85861E-01/electron) - V_Coul (planewave) : 0.9169049289E+02 ( 0.19102E+01/electron) - V_xc. (planewave) : -0.6807947941E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8506564565E+00 - - orbital energies: - 0.5981264E+00 ( 16.276eV) - 0.5868785E+00 ( 15.970eV) - 0.5831775E+00 ( 15.869eV) - 0.5523403E+00 ( 15.030eV) - 0.5496931E+00 ( 14.958eV) - 0.5357728E+00 ( 14.579eV) - 0.5166195E+00 ( 14.058eV) - 0.5013627E+00 ( 13.643eV) - 0.4851707E+00 ( 13.202eV) - 0.4800279E+00 ( 13.062eV) - 0.4632759E+00 ( 12.606eV) - 0.4553437E+00 ( 12.391eV) - 0.4501789E+00 ( 12.250eV) - 0.4414983E+00 ( 12.014eV) - 0.4343562E+00 ( 11.820eV) - 0.4255747E+00 ( 11.581eV) - 0.4075541E+00 ( 11.090eV) - 0.4052724E+00 ( 11.028eV) - 0.3795814E+00 ( 10.329eV) - 0.3531647E+00 ( 9.610eV) - 0.3436617E+00 ( 9.352eV) - 0.3314160E+00 ( 9.018eV) - 0.3249544E+00 ( 8.843eV) - 0.3109009E+00 ( 8.460eV) - 0.2972609E+00 ( 8.089eV) - 0.2950999E+00 ( 8.030eV) - 0.2777734E+00 ( 7.559eV) - 0.2715850E+00 ( 7.390eV) - 0.2503622E+00 ( 6.813eV) - 0.2302395E+00 ( 6.265eV) - 0.2046335E+00 ( 5.568eV) - 0.1984921E+00 ( 5.401eV) - 0.1708600E+00 ( 4.649eV) - 0.1654005E+00 ( 4.501eV) - 0.1599388E+00 ( 4.352eV) - 0.1236176E+00 ( 3.364eV) - -0.7708239E-01 ( -2.098eV) - -0.8370850E-01 ( -2.278eV) - -0.1309300E+00 ( -3.563eV) - -0.1498164E+00 ( -4.077eV) - -0.1610088E+00 ( -4.381eV) - -0.1852446E+00 ( -5.041eV) - -0.1910266E+00 ( -5.198eV) - -0.2343740E+00 ( -6.378eV) - -0.2522061E+00 ( -6.863eV) - -0.2861316E+00 ( -7.786eV) - -0.3088128E+00 ( -8.403eV) - -0.4094834E+00 ( -11.143eV) - - Total PSPW energy : -0.2089205739E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314610E+01 - main loop : 0.125745E+02 - epilogue : 0.377450E-01 - total : 0.157584E+02 - cputime/step: 0.155241E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.101226E+00 0.124970E-02 - dot products : 0.240416E+01 0.296810E-01 - geodesic : 0.241883E+01 0.298621E-01 - ffm_dgemm : 0.457491E+00 0.564804E-02 - fmf_dgemm : 0.181732E+01 0.224361E-01 - m_diagonalize : 0.426922E-01 0.527064E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.289804E+00 0.357783E-02 - local pseudopotentials : 0.629187E-03 0.776774E-05 - non-local pseudopotentials : 0.301357E+01 0.372046E-01 - hartree potentials : 0.118537E-01 0.146342E-03 - ion-ion interaction : 0.119693E+01 0.147770E-01 - structure factors : 0.961292E-01 0.118678E-02 - phase factors : 0.579357E-04 0.715256E-06 - masking and packing : 0.410985E+00 0.507389E-02 - queue fft : 0.383246E+01 0.473143E-01 - queue fft (serial) : 0.208606E+01 0.257539E-01 - queue fft (message passing): 0.145264E+01 0.179338E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:45:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:45:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.284 0.625 > - a2=< -0.230 11.272 0.109 > - a3=< -1.275 0.435 9.653 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.558 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.275 c= 9.747 - alpha= 86.741 beta= 92.250 gamma= 93.544 - omega= 730.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62466076 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:45:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089195343E+03 -0.24207E-03 0.33152E-01 - 20 -0.2089200110E+03 -0.49647E-05 0.20889E-04 - 30 -0.2089200214E+03 -0.99240E-07 0.26279E-06 - 40 -0.2089200216E+03 -0.19447E-08 0.65302E-08 - 50 -0.2089200216E+03 -0.82204E-09 0.20155E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200216E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2209634606E+02 ( 0.46034E+00/electron) - hartree energy : 0.4607081349E+02 ( 0.95981E+00/electron) - exc-corr energy : -0.5263921382E+02 ( -0.10967E+01/electron) - ion-ion energy : -0.2003740329E+03 ( -0.95416E+01/ion) - - kinetic (planewave) : 0.1485017893E+03 ( 0.30938E+01/electron) - V_local (planewave) : -0.1463461629E+03 ( -0.30489E+01/electron) - V_nl (planewave) : -0.4133214868E+01 ( -0.86109E-01/electron) - V_Coul (planewave) : 0.9214162698E+02 ( 0.19196E+01/electron) - V_xc. (planewave) : -0.6806769249E+02 ( -0.14181E+01/electron) - Virial Coefficient : -0.8512048497E+00 - - orbital energies: - 0.5969518E+00 ( 16.244eV) - 0.5857122E+00 ( 15.938eV) - 0.5841377E+00 ( 15.895eV) - 0.5526937E+00 ( 15.040eV) - 0.5505542E+00 ( 14.981eV) - 0.5357590E+00 ( 14.579eV) - 0.5161152E+00 ( 14.044eV) - 0.4999288E+00 ( 13.604eV) - 0.4836871E+00 ( 13.162eV) - 0.4792131E+00 ( 13.040eV) - 0.4644346E+00 ( 12.638eV) - 0.4536813E+00 ( 12.345eV) - 0.4493247E+00 ( 12.227eV) - 0.4403867E+00 ( 11.984eV) - 0.4352836E+00 ( 11.845eV) - 0.4234786E+00 ( 11.524eV) - 0.4069779E+00 ( 11.075eV) - 0.4046825E+00 ( 11.012eV) - 0.3768457E+00 ( 10.255eV) - 0.3537216E+00 ( 9.625eV) - 0.3456181E+00 ( 9.405eV) - 0.3280567E+00 ( 8.927eV) - 0.3235858E+00 ( 8.805eV) - 0.3115623E+00 ( 8.478eV) - 0.2972706E+00 ( 8.089eV) - 0.2937895E+00 ( 7.994eV) - 0.2755434E+00 ( 7.498eV) - 0.2721331E+00 ( 7.405eV) - 0.2492014E+00 ( 6.781eV) - 0.2292274E+00 ( 6.238eV) - 0.2043112E+00 ( 5.560eV) - 0.1955744E+00 ( 5.322eV) - 0.1715584E+00 ( 4.668eV) - 0.1613748E+00 ( 4.391eV) - 0.1556590E+00 ( 4.236eV) - 0.1199008E+00 ( 3.263eV) - -0.7761976E-01 ( -2.112eV) - -0.8285459E-01 ( -2.255eV) - -0.1280907E+00 ( -3.486eV) - -0.1514579E+00 ( -4.121eV) - -0.1616071E+00 ( -4.398eV) - -0.1864879E+00 ( -5.075eV) - -0.1928970E+00 ( -5.249eV) - -0.2344791E+00 ( -6.381eV) - -0.2529506E+00 ( -6.883eV) - -0.2866894E+00 ( -7.801eV) - -0.3124093E+00 ( -8.501eV) - -0.4122203E+00 ( -11.217eV) - - Total PSPW energy : -0.2089200216E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312080E+01 - main loop : 0.149015E+02 - epilogue : 0.369620E-01 - total : 0.180592E+02 - cputime/step: 0.155224E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.116818E+00 0.121686E-02 - dot products : 0.293053E+01 0.305263E-01 - geodesic : 0.286861E+01 0.298814E-01 - ffm_dgemm : 0.534519E+00 0.556791E-02 - fmf_dgemm : 0.204902E+01 0.213440E-01 - m_diagonalize : 0.495038E-01 0.515665E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342968E+00 0.357258E-02 - local pseudopotentials : 0.689030E-03 0.717739E-05 - non-local pseudopotentials : 0.358151E+01 0.373074E-01 - hartree potentials : 0.134292E-01 0.139887E-03 - ion-ion interaction : 0.150158E+01 0.156414E-01 - structure factors : 0.117279E+00 0.122166E-02 - phase factors : 0.519753E-04 0.541409E-06 - masking and packing : 0.482102E+00 0.502189E-02 - queue fft : 0.449158E+01 0.467873E-01 - queue fft (serial) : 0.245937E+01 0.256185E-01 - queue fft (message passing): 0.168539E+01 0.175562E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:46:10 2011 <<< -warning: line search wanted E= -208.918199 found E= -208.913778 Flipped sign to alpha=-0.17 - - -------- - Step 145 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13698279 5.23761439 3.33791831 - 2 Si 14.0000 3.99749455 6.17882518 7.04493365 - 3 Si 14.0000 1.02516187 10.12126749 4.32362365 - 4 Si 14.0000 4.10931547 1.29517208 6.05922831 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69139761 8.24557683 8.85668176 - 7 Mg 12.0000 4.44307973 3.17086274 1.52617020 - 8 O 8.0000 0.49249410 8.51141863 1.84101513 - 9 O 8.0000 4.64198324 2.90502094 8.54183683 - 10 O 8.0000 3.42300183 7.05833155 4.09495125 - 11 O 8.0000 1.71147551 4.35810802 6.28790071 - 12 O 8.0000 1.55078163 4.59783107 0.51110627 - 13 O 8.0000 3.58369571 6.81860850 9.87174569 - 14 O 8.0000 1.81065167 1.44458619 2.57074383 - 15 O 8.0000 3.32382568 9.97185338 7.81210814 - 16 O 8.0000 4.63063207 10.73050077 3.76786927 - 17 O 8.0000 0.50384527 0.68593881 6.61498269 - 18 O 8.0000 -0.08007605 7.72389333 5.80093934 - 19 O 8.0000 5.21455340 3.69254624 4.58191262 - 20 H 1.0000 4.79178651 7.53756485 2.66018330 - 21 H 1.0000 0.34269083 3.87887472 7.72266866 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.288 0.626 > - a2=< -0.232 11.263 0.109 > - a3=< -1.275 0.441 9.648 > - a= 6.677 b= 11.266 c= 9.742 - alpha= 86.700 beta= 92.248 gamma= 93.597 - omega= 729.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99988428915624 48.00000000000000 1.1571084375816554E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.288 0.626 > - a2=< -0.232 11.263 0.109 > - a3=< -1.275 0.441 9.648 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.266 c= 9.742 - alpha= 86.700 beta= 92.248 gamma= 93.597 - omega= 729.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62511769 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089201265E+03 -0.22820E-03 0.33211E-01 - 20 -0.2089205649E+03 -0.43027E-05 0.18343E-04 - 30 -0.2089205737E+03 -0.79677E-07 0.19164E-06 - 40 -0.2089205739E+03 -0.16025E-08 0.50736E-08 - 50 -0.2089205739E+03 -0.97475E-09 0.53506E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089205739E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2218267778E+02 ( 0.46214E+00/electron) - hartree energy : 0.4584524253E+02 ( 0.95511E+00/electron) - exc-corr energy : -0.5264872692E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2006887609E+03 ( -0.95566E+01/ion) - - kinetic (planewave) : 0.1485345849E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1458415923E+03 ( -0.30384E+01/electron) - V_nl (planewave) : -0.4121321237E+01 ( -0.85861E-01/electron) - V_Coul (planewave) : 0.9169048507E+02 ( 0.19102E+01/electron) - V_xc. (planewave) : -0.6807947864E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8506564798E+00 - - orbital energies: - 0.5981266E+00 ( 16.276eV) - 0.5868784E+00 ( 15.970eV) - 0.5831776E+00 ( 15.869eV) - 0.5523403E+00 ( 15.030eV) - 0.5496932E+00 ( 14.958eV) - 0.5357726E+00 ( 14.579eV) - 0.5166194E+00 ( 14.058eV) - 0.5013625E+00 ( 13.643eV) - 0.4851707E+00 ( 13.202eV) - 0.4800280E+00 ( 13.062eV) - 0.4632759E+00 ( 12.606eV) - 0.4553437E+00 ( 12.391eV) - 0.4501789E+00 ( 12.250eV) - 0.4414982E+00 ( 12.014eV) - 0.4343561E+00 ( 11.820eV) - 0.4255749E+00 ( 11.581eV) - 0.4075541E+00 ( 11.090eV) - 0.4052726E+00 ( 11.028eV) - 0.3795813E+00 ( 10.329eV) - 0.3531649E+00 ( 9.610eV) - 0.3436617E+00 ( 9.352eV) - 0.3314160E+00 ( 9.018eV) - 0.3249546E+00 ( 8.843eV) - 0.3109008E+00 ( 8.460eV) - 0.2972606E+00 ( 8.089eV) - 0.2950999E+00 ( 8.030eV) - 0.2777732E+00 ( 7.559eV) - 0.2715849E+00 ( 7.390eV) - 0.2503622E+00 ( 6.813eV) - 0.2302394E+00 ( 6.265eV) - 0.2046333E+00 ( 5.568eV) - 0.1984920E+00 ( 5.401eV) - 0.1708602E+00 ( 4.649eV) - 0.1654004E+00 ( 4.501eV) - 0.1599385E+00 ( 4.352eV) - 0.1236174E+00 ( 3.364eV) - -0.7708256E-01 ( -2.098eV) - -0.8370854E-01 ( -2.278eV) - -0.1309299E+00 ( -3.563eV) - -0.1498161E+00 ( -4.077eV) - -0.1610086E+00 ( -4.381eV) - -0.1852449E+00 ( -5.041eV) - -0.1910268E+00 ( -5.198eV) - -0.2343739E+00 ( -6.378eV) - -0.2522065E+00 ( -6.863eV) - -0.2861316E+00 ( -7.786eV) - -0.3088128E+00 ( -8.403eV) - -0.4094836E+00 ( -11.143eV) - - Total PSPW energy : -0.2089205739E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00475 0.00414 -0.00559 ) - 2 Si ( -0.00475 -0.00414 0.00559 ) - 3 Si ( -0.00035 -0.00387 -0.00158 ) - 4 Si ( 0.00035 0.00387 0.00158 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00469 0.00453 0.00490 ) - 7 Mg ( -0.00469 -0.00453 -0.00490 ) - 8 O ( 0.00468 0.00591 -0.00992 ) - 9 O ( -0.00468 -0.00591 0.00992 ) - 10 O ( -0.00096 0.01808 0.02136 ) - 11 O ( 0.00096 -0.01808 -0.02136 ) - 12 O ( -0.00755 0.00061 0.04569 ) - 13 O ( 0.00755 -0.00061 -0.04569 ) - 14 O ( -0.01676 0.02638 0.00133 ) - 15 O ( 0.01676 -0.02638 -0.00133 ) - 16 O ( -0.03180 0.03186 0.02731 ) - 17 O ( 0.03180 -0.03186 -0.02731 ) - 18 O ( 0.01344 -0.00913 0.00905 ) - 19 O ( -0.01344 0.00913 -0.00905 ) - 20 H ( -0.00062 0.00050 -0.00075 ) - 21 H ( 0.00062 -0.00050 0.00075 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.121139E+00 - |F|/nion = 0.576851E-02 - max|Fatom|= 0.526506E-01 ( 2.707eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.02637 0.00795 -0.00311 ) - ( 0.01157 0.04455 -0.01104 ) - ( 0.00486 -0.00971 0.03701 ) - =================================================== - |S| = 0.67055E-01 - pressure = 0.360E-01 au - = 0.106E+02 Mbar - = 0.106E+04 GPa - = 0.104E+08 atm - - - dE/da = 0.02619 - dE/db = 0.04428 - dE/dc = 0.03656 - dE/dalpha = 0.12322 - dE/dbeta = -0.01483 - dE/dgamma = -0.08425 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316263E+01 - main loop : 0.193561E+02 - epilogue : 0.383480E-01 - total : 0.225570E+02 - cputime/step: 0.205916E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.143852E+00 0.153035E-02 - dot products : 0.300346E+01 0.319517E-01 - geodesic : 0.281091E+01 0.299033E-01 - ffm_dgemm : 0.528277E+00 0.561997E-02 - fmf_dgemm : 0.209278E+01 0.222636E-01 - m_diagonalize : 0.487099E-01 0.518190E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336893E+00 0.358397E-02 - local pseudopotentials : 0.499392E-02 0.531268E-04 - non-local pseudopotentials : 0.380465E+01 0.404750E-01 - hartree potentials : 0.133414E-01 0.141930E-03 - ion-ion interaction : 0.245561E+01 0.261236E-01 - structure factors : 0.132382E+00 0.140832E-02 - phase factors : 0.529289E-04 0.563074E-06 - masking and packing : 0.501165E+00 0.533154E-02 - queue fft : 0.448029E+01 0.476626E-01 - queue fft (serial) : 0.242860E+01 0.258362E-01 - queue fft (message passing): 0.171318E+01 0.182253E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:46:33 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 145 -208.92057390 -4.1D-03 0.45070 0.14277 0.00131 0.00424 10553.2 - - - Forcing step in negative mode 1 eval=-5.3D+00 grad= 5.3D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-4.1D-01 grad= 3.3D-02 step=-8.2D-02 - Taking step in negative mode 3 eval=-3.0D-01 grad= 1.0D-02 step=-3.4D-02 - Restricting overall step due to large component. alpha= 0.97 - Restricting overall step due to uphill motion. alpha= 0.88 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:33 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99931036116668 47.99999999999999 6.8963883332173737E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.310 0.621 > - a2=< -0.246 11.222 0.111 > - a3=< -1.274 0.472 9.600 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.028 0.561 -0.024 > - b3=< -0.061 -0.008 0.647 > - lattice: a= 6.676 b= 11.226 c= 9.696 - alpha= 86.482 beta= 92.339 gamma= 93.854 - omega= 723.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62753244 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088552910E+03 -0.26546E-02 0.41073E+00 - - 10 steepest descent iterations performed - 20 -0.2088600338E+03 -0.28170E-04 0.14643E-03 - 30 -0.2088600834E+03 -0.39691E-06 0.91018E-06 - 40 -0.2088600842E+03 -0.77824E-08 0.22902E-07 - 50 -0.2088600843E+03 -0.95888E-09 0.27570E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:46:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088600843E+03 ( -0.99457E+01/ion) - total orbital energy: 0.2269927659E+02 ( 0.47290E+00/electron) - hartree energy : 0.4490324019E+02 ( 0.93548E+00/electron) - exc-corr energy : -0.5271652492E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2021027269E+03 ( -0.96239E+01/ion) - - kinetic (planewave) : 0.1487815009E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1436770582E+03 ( -0.29933E+01/electron) - V_nl (planewave) : -0.4048515361E+01 ( -0.84344E-01/electron) - V_Coul (planewave) : 0.8980648037E+02 ( 0.18710E+01/electron) - V_xc. (planewave) : -0.6816313120E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8474321307E+00 - - orbital energies: - 0.6032790E+00 ( 16.416eV) - 0.5947705E+00 ( 16.185eV) - 0.5814510E+00 ( 15.822eV) - 0.5575482E+00 ( 15.172eV) - 0.5498554E+00 ( 14.962eV) - 0.5338280E+00 ( 14.526eV) - 0.5187440E+00 ( 14.116eV) - 0.5105341E+00 ( 13.892eV) - 0.4965938E+00 ( 13.513eV) - 0.4833290E+00 ( 13.152eV) - 0.4648731E+00 ( 12.650eV) - 0.4640011E+00 ( 12.626eV) - 0.4555594E+00 ( 12.396eV) - 0.4517090E+00 ( 12.292eV) - 0.4322229E+00 ( 11.761eV) - 0.4303310E+00 ( 11.710eV) - 0.4113179E+00 ( 11.193eV) - 0.4068267E+00 ( 11.070eV) - 0.3904280E+00 ( 10.624eV) - 0.3601275E+00 ( 9.800eV) - 0.3400193E+00 ( 9.252eV) - 0.3364850E+00 ( 9.156eV) - 0.3325037E+00 ( 9.048eV) - 0.3137458E+00 ( 8.538eV) - 0.3017321E+00 ( 8.211eV) - 0.3011065E+00 ( 8.194eV) - 0.2888837E+00 ( 7.861eV) - 0.2728016E+00 ( 7.423eV) - 0.2550487E+00 ( 6.940eV) - 0.2384614E+00 ( 6.489eV) - 0.2120684E+00 ( 5.771eV) - 0.2081020E+00 ( 5.663eV) - 0.1850342E+00 ( 5.035eV) - 0.1795823E+00 ( 4.887eV) - 0.1658912E+00 ( 4.514eV) - 0.1403020E+00 ( 3.818eV) - -0.7616412E-01 ( -2.073eV) - -0.8844379E-01 ( -2.407eV) - -0.1386015E+00 ( -3.772eV) - -0.1443083E+00 ( -3.927eV) - -0.1571308E+00 ( -4.276eV) - -0.1790851E+00 ( -4.873eV) - -0.1811112E+00 ( -4.928eV) - -0.2365706E+00 ( -6.437eV) - -0.2462848E+00 ( -6.702eV) - -0.2816104E+00 ( -7.663eV) - -0.2930874E+00 ( -7.975eV) - -0.3970610E+00 ( -10.805eV) - - Total PSPW energy : -0.2088600843E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.318297E+01 - main loop : 0.167706E+02 - epilogue : 0.407720E-01 - total : 0.199943E+02 - cputime/step: 0.148412E+00 ( 113 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.138973E+00 0.122985E-02 - dot products : 0.327098E+01 0.289467E-01 - geodesic : 0.283514E+01 0.250897E-01 - ffm_dgemm : 0.716408E+00 0.633990E-02 - fmf_dgemm : 0.230955E+01 0.204385E-01 - m_diagonalize : 0.539424E-01 0.477367E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.404448E+00 0.357918E-02 - local pseudopotentials : 0.715971E-03 0.633603E-05 - non-local pseudopotentials : 0.413898E+01 0.366282E-01 - hartree potentials : 0.150428E-01 0.133122E-03 - ion-ion interaction : 0.150287E+01 0.132998E-01 - structure factors : 0.125631E+00 0.111178E-02 - phase factors : 0.498295E-04 0.440969E-06 - masking and packing : 0.560051E+00 0.495620E-02 - queue fft : 0.532826E+01 0.471527E-01 - queue fft (serial) : 0.290190E+01 0.256806E-01 - queue fft (message passing): 0.201091E+01 0.177956E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:46:53 2011 <<< - Line search: - step= 0.88 grad=-2.8D-02 hess= 1.1D-01 energy= -208.860084 mode=bracket - new step= 0.13 predicted energy= -208.922385 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:46:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.625 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.446 9.641 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.735 - alpha= 86.668 beta= 92.261 gamma= 93.635 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62546927 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:46:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089113825E+03 -0.19751E-02 0.29883E+00 - - 10 steepest descent iterations performed - 20 -0.2089151615E+03 -0.26061E-04 0.13727E-03 - 30 -0.2089152186E+03 -0.42135E-06 0.14732E-05 - 40 -0.2089152196E+03 -0.84298E-08 0.35642E-07 - 50 -0.2089152196E+03 -0.90520E-09 0.37702E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:47:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089152196E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2226004767E+02 ( 0.46375E+00/electron) - hartree energy : 0.4568970121E+02 ( 0.95187E+00/electron) - exc-corr energy : -0.5265737440E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2009182631E+03 ( -0.95675E+01/ion) - - kinetic (planewave) : 0.1485642259E+03 ( 0.30951E+01/electron) - V_local (planewave) : -0.1454827032E+03 ( -0.30309E+01/electron) - V_nl (planewave) : -0.4110806131E+01 ( -0.85642E-01/electron) - V_Coul (planewave) : 0.9137940242E+02 ( 0.19037E+01/electron) - V_xc. (planewave) : -0.6809007139E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8501654922E+00 - - orbital energies: - 0.5990082E+00 ( 16.300eV) - 0.5877282E+00 ( 15.993eV) - 0.5828668E+00 ( 15.861eV) - 0.5529980E+00 ( 15.048eV) - 0.5495456E+00 ( 14.954eV) - 0.5358635E+00 ( 14.582eV) - 0.5170691E+00 ( 14.070eV) - 0.5029976E+00 ( 13.687eV) - 0.4864772E+00 ( 13.238eV) - 0.4804545E+00 ( 13.074eV) - 0.4630634E+00 ( 12.601eV) - 0.4567635E+00 ( 12.429eV) - 0.4512032E+00 ( 12.278eV) - 0.4427014E+00 ( 12.047eV) - 0.4341338E+00 ( 11.813eV) - 0.4266267E+00 ( 11.609eV) - 0.4082054E+00 ( 11.108eV) - 0.4057005E+00 ( 11.040eV) - 0.3812236E+00 ( 10.374eV) - 0.3533801E+00 ( 9.616eV) - 0.3426639E+00 ( 9.324eV) - 0.3332607E+00 ( 9.069eV) - 0.3259921E+00 ( 8.871eV) - 0.3112298E+00 ( 8.469eV) - 0.2978294E+00 ( 8.104eV) - 0.2959205E+00 ( 8.052eV) - 0.2794489E+00 ( 7.604eV) - 0.2716665E+00 ( 7.392eV) - 0.2511421E+00 ( 6.834eV) - 0.2314024E+00 ( 6.297eV) - 0.2052304E+00 ( 5.585eV) - 0.2003457E+00 ( 5.452eV) - 0.1703076E+00 ( 4.634eV) - 0.1682741E+00 ( 4.579eV) - 0.1627185E+00 ( 4.428eV) - 0.1261002E+00 ( 3.431eV) - -0.7673042E-01 ( -2.088eV) - -0.8413322E-01 ( -2.289eV) - -0.1321952E+00 ( -3.597eV) - -0.1489327E+00 ( -4.053eV) - -0.1606571E+00 ( -4.372eV) - -0.1841466E+00 ( -5.011eV) - -0.1894982E+00 ( -5.157eV) - -0.2344171E+00 ( -6.379eV) - -0.2512272E+00 ( -6.836eV) - -0.2854415E+00 ( -7.767eV) - -0.3065392E+00 ( -8.341eV) - -0.4076011E+00 ( -11.091eV) - - Total PSPW energy : -0.2089152196E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317232E+01 - main loop : 0.170728E+02 - epilogue : 0.412769E-01 - total : 0.202864E+02 - cputime/step: 0.151086E+00 ( 113 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.136760E+00 0.121026E-02 - dot products : 0.332928E+01 0.294626E-01 - geodesic : 0.299734E+01 0.265251E-01 - ffm_dgemm : 0.719838E+00 0.637025E-02 - fmf_dgemm : 0.241410E+01 0.213637E-01 - m_diagonalize : 0.534780E-01 0.473257E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.404147E+00 0.357652E-02 - local pseudopotentials : 0.841141E-03 0.744372E-05 - non-local pseudopotentials : 0.425406E+01 0.376466E-01 - hartree potentials : 0.149300E-01 0.132124E-03 - ion-ion interaction : 0.149079E+01 0.131928E-01 - structure factors : 0.125071E+00 0.110683E-02 - phase factors : 0.500679E-04 0.443079E-06 - masking and packing : 0.551783E+00 0.488303E-02 - queue fft : 0.529171E+01 0.468293E-01 - queue fft (serial) : 0.289981E+01 0.256620E-01 - queue fft (message passing): 0.198942E+01 0.176055E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:47:13 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:47:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.289 0.626 > - a2=< -0.233 11.262 0.109 > - a3=< -1.274 0.442 9.646 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.265 c= 9.740 - alpha= 86.692 beta= 92.251 gamma= 93.607 - omega= 729.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62520558 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:47:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089160384E+03 -0.35787E-04 0.49257E-02 - 20 -0.2089161068E+03 -0.67093E-06 0.27206E-05 - 30 -0.2089161082E+03 -0.12797E-07 0.31628E-07 - 40 -0.2089161082E+03 -0.72460E-09 0.68312E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:47:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089161082E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2220195921E+02 ( 0.46254E+00/electron) - hartree energy : 0.4580224734E+02 ( 0.95421E+00/electron) - exc-corr energy : -0.5265025266E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2007468410E+03 ( -0.95594E+01/ion) - - kinetic (planewave) : 0.1485342274E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1457404267E+03 ( -0.30363E+01/electron) - V_nl (planewave) : -0.4115062627E+01 ( -0.85730E-01/electron) - V_Coul (planewave) : 0.9160449468E+02 ( 0.19084E+01/electron) - V_xc. (planewave) : -0.6808127356E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8505263091E+00 - - orbital energies: - 0.5983589E+00 ( 16.282eV) - 0.5870571E+00 ( 15.975eV) - 0.5830290E+00 ( 15.865eV) - 0.5524690E+00 ( 15.034eV) - 0.5495676E+00 ( 14.955eV) - 0.5358884E+00 ( 14.582eV) - 0.5166779E+00 ( 14.060eV) - 0.5018318E+00 ( 13.656eV) - 0.4856630E+00 ( 13.216eV) - 0.4801776E+00 ( 13.066eV) - 0.4632529E+00 ( 12.606eV) - 0.4557261E+00 ( 12.401eV) - 0.4505394E+00 ( 12.260eV) - 0.4417937E+00 ( 12.022eV) - 0.4343221E+00 ( 11.819eV) - 0.4259223E+00 ( 11.590eV) - 0.4077251E+00 ( 11.095eV) - 0.4053117E+00 ( 11.029eV) - 0.3800465E+00 ( 10.342eV) - 0.3532243E+00 ( 9.612eV) - 0.3433944E+00 ( 9.344eV) - 0.3318714E+00 ( 9.031eV) - 0.3252059E+00 ( 8.849eV) - 0.3109590E+00 ( 8.462eV) - 0.2974281E+00 ( 8.093eV) - 0.2952717E+00 ( 8.035eV) - 0.2782487E+00 ( 7.572eV) - 0.2715664E+00 ( 7.390eV) - 0.2505427E+00 ( 6.818eV) - 0.2305826E+00 ( 6.275eV) - 0.2047920E+00 ( 5.573eV) - 0.1989305E+00 ( 5.413eV) - 0.1707081E+00 ( 4.645eV) - 0.1661413E+00 ( 4.521eV) - 0.1605790E+00 ( 4.370eV) - 0.1242583E+00 ( 3.381eV) - -0.7703028E-01 ( -2.096eV) - -0.8383812E-01 ( -2.281eV) - -0.1312844E+00 ( -3.572eV) - -0.1496329E+00 ( -4.072eV) - -0.1609601E+00 ( -4.380eV) - -0.1849918E+00 ( -5.034eV) - -0.1906733E+00 ( -5.189eV) - -0.2344004E+00 ( -6.378eV) - -0.2519629E+00 ( -6.856eV) - -0.2859926E+00 ( -7.782eV) - -0.3082749E+00 ( -8.389eV) - -0.4090436E+00 ( -11.131eV) - - Total PSPW energy : -0.2089161082E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317844E+01 - main loop : 0.126800E+02 - epilogue : 0.366008E-01 - total : 0.158950E+02 - cputime/step: 0.152771E+00 ( 83 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.101543E+00 0.122341E-02 - dot products : 0.248558E+01 0.299467E-01 - geodesic : 0.242715E+01 0.292427E-01 - ffm_dgemm : 0.456170E+00 0.549602E-02 - fmf_dgemm : 0.178518E+01 0.215082E-01 - m_diagonalize : 0.431800E-01 0.520241E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.296018E+00 0.356649E-02 - local pseudopotentials : 0.792980E-03 0.955398E-05 - non-local pseudopotentials : 0.306425E+01 0.369187E-01 - hartree potentials : 0.123026E-01 0.148225E-03 - ion-ion interaction : 0.120243E+01 0.144871E-01 - structure factors : 0.982416E-01 0.118363E-02 - phase factors : 0.541210E-04 0.652060E-06 - masking and packing : 0.394752E+00 0.475605E-02 - queue fft : 0.381896E+01 0.460116E-01 - queue fft (serial) : 0.211536E+01 0.254863E-01 - queue fft (message passing): 0.140134E+01 0.168836E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:47:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:47:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.642 -0.287 0.626 > - a2=< -0.232 11.265 0.109 > - a3=< -1.275 0.440 9.649 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.643 > - lattice: a= 6.677 b= 11.268 c= 9.743 - alpha= 86.708 beta= 92.245 gamma= 93.588 - omega= 729.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62502981 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:47:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089196057E+03 -0.16470E-04 0.21949E-02 - 20 -0.2089196376E+03 -0.31260E-06 0.13276E-05 - 30 -0.2089196382E+03 -0.60079E-08 0.15111E-07 - 40 -0.2089196383E+03 -0.86774E-09 0.24519E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:47:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089196383E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2216331557E+02 ( 0.46174E+00/electron) - hartree energy : 0.4588285930E+02 ( 0.95589E+00/electron) - exc-corr energy : -0.5264614630E+02 ( -0.10968E+01/electron) - ion-ion energy : -0.2006302168E+03 ( -0.95538E+01/ion) - - kinetic (planewave) : 0.1485214591E+03 ( 0.30942E+01/electron) - V_local (planewave) : -0.1459274648E+03 ( -0.30402E+01/electron) - V_nl (planewave) : -0.4120128841E+01 ( -0.85836E-01/electron) - V_Coul (planewave) : 0.9176571860E+02 ( 0.19118E+01/electron) - V_xc. (planewave) : -0.6807626858E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8507736478E+00 - - orbital energies: - 0.5979202E+00 ( 16.270eV) - 0.5866553E+00 ( 15.964eV) - 0.5832484E+00 ( 15.871eV) - 0.5521801E+00 ( 15.026eV) - 0.5497412E+00 ( 14.959eV) - 0.5357490E+00 ( 14.579eV) - 0.5165003E+00 ( 14.055eV) - 0.5010211E+00 ( 13.634eV) - 0.4848923E+00 ( 13.195eV) - 0.4799176E+00 ( 13.059eV) - 0.4633446E+00 ( 12.608eV) - 0.4550296E+00 ( 12.382eV) - 0.4499411E+00 ( 12.244eV) - 0.4412176E+00 ( 12.006eV) - 0.4344244E+00 ( 11.821eV) - 0.4253388E+00 ( 11.574eV) - 0.4073824E+00 ( 11.086eV) - 0.4051240E+00 ( 11.024eV) - 0.3791788E+00 ( 10.318eV) - 0.3531367E+00 ( 9.609eV) - 0.3439045E+00 ( 9.358eV) - 0.3309384E+00 ( 9.005eV) - 0.3247274E+00 ( 8.836eV) - 0.3108095E+00 ( 8.458eV) - 0.2971125E+00 ( 8.085eV) - 0.2949080E+00 ( 8.025eV) - 0.2773761E+00 ( 7.548eV) - 0.2715713E+00 ( 7.390eV) - 0.2501582E+00 ( 6.807eV) - 0.2299656E+00 ( 6.258eV) - 0.2044858E+00 ( 5.564eV) - 0.1980294E+00 ( 5.389eV) - 0.1709889E+00 ( 4.653eV) - 0.1646872E+00 ( 4.481eV) - 0.1592382E+00 ( 4.333eV) - 0.1230077E+00 ( 3.347eV) - -0.7720649E-01 ( -2.101eV) - -0.8364294E-01 ( -2.276eV) - -0.1306457E+00 ( -3.555eV) - -0.1500627E+00 ( -4.083eV) - -0.1611180E+00 ( -4.384eV) - -0.1855445E+00 ( -5.049eV) - -0.1914230E+00 ( -5.209eV) - -0.2343934E+00 ( -6.378eV) - -0.2524632E+00 ( -6.870eV) - -0.2863283E+00 ( -7.791eV) - -0.3093979E+00 ( -8.419eV) - -0.4099681E+00 ( -11.156eV) - - Total PSPW energy : -0.2089196383E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313648E+01 - main loop : 0.121051E+02 - epilogue : 0.411661E-01 - total : 0.152827E+02 - cputime/step: 0.153229E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.990353E-01 0.125361E-02 - dot products : 0.223298E+01 0.282655E-01 - geodesic : 0.217301E+01 0.275064E-01 - ffm_dgemm : 0.448634E+00 0.567891E-02 - fmf_dgemm : 0.177531E+01 0.224723E-01 - m_diagonalize : 0.418761E-01 0.530077E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.282820E+00 0.358000E-02 - local pseudopotentials : 0.628948E-03 0.796137E-05 - non-local pseudopotentials : 0.292766E+01 0.370589E-01 - hartree potentials : 0.117240E-01 0.148405E-03 - ion-ion interaction : 0.119359E+01 0.151088E-01 - structure factors : 0.949142E-01 0.120145E-02 - phase factors : 0.529289E-04 0.669986E-06 - masking and packing : 0.403730E+00 0.511051E-02 - queue fft : 0.374673E+01 0.474270E-01 - queue fft (serial) : 0.203781E+01 0.257950E-01 - queue fft (message passing): 0.142275E+01 0.180095E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:47:45 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:47:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995960702456 48.00000000000001 4.0392975435565859E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.289 0.626 > - a2=< -0.233 11.262 0.109 > - a3=< -1.274 0.442 9.646 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.265 c= 9.740 - alpha= 86.692 beta= 92.251 gamma= 93.607 - omega= 729.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62520558 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:47:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089161958E+03 -0.12985E-04 0.19208E-02 - 20 -0.2089162207E+03 -0.24126E-06 0.10201E-05 - 30 -0.2089162212E+03 -0.44312E-08 0.10892E-07 - 40 -0.2089162212E+03 -0.64395E-09 0.18894E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089162212E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2220299433E+02 ( 0.46256E+00/electron) - hartree energy : 0.4581613271E+02 ( 0.95450E+00/electron) - exc-corr energy : -0.5265041363E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2007342039E+03 ( -0.95588E+01/ion) - - kinetic (planewave) : 0.1485354645E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1457673849E+03 ( -0.30368E+01/electron) - V_nl (planewave) : -0.4115816032E+01 ( -0.85746E-01/electron) - V_Coul (planewave) : 0.9163226542E+02 ( 0.19090E+01/electron) - V_xc. (planewave) : -0.6808153464E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8505205851E+00 - - orbital energies: - 0.5982442E+00 ( 16.279eV) - 0.5870995E+00 ( 15.976eV) - 0.5830334E+00 ( 15.865eV) - 0.5525286E+00 ( 15.035eV) - 0.5495736E+00 ( 14.955eV) - 0.5358819E+00 ( 14.582eV) - 0.5166902E+00 ( 14.060eV) - 0.5019945E+00 ( 13.660eV) - 0.4856305E+00 ( 13.215eV) - 0.4801303E+00 ( 13.065eV) - 0.4632101E+00 ( 12.605eV) - 0.4558005E+00 ( 12.403eV) - 0.4506042E+00 ( 12.262eV) - 0.4419676E+00 ( 12.027eV) - 0.4342469E+00 ( 11.817eV) - 0.4258200E+00 ( 11.587eV) - 0.4077201E+00 ( 11.095eV) - 0.4052965E+00 ( 11.029eV) - 0.3800434E+00 ( 10.342eV) - 0.3532738E+00 ( 9.613eV) - 0.3434233E+00 ( 9.345eV) - 0.3318418E+00 ( 9.030eV) - 0.3250960E+00 ( 8.846eV) - 0.3109909E+00 ( 8.463eV) - 0.2974824E+00 ( 8.095eV) - 0.2952793E+00 ( 8.035eV) - 0.2782670E+00 ( 7.572eV) - 0.2716440E+00 ( 7.392eV) - 0.2505132E+00 ( 6.817eV) - 0.2305769E+00 ( 6.274eV) - 0.2048124E+00 ( 5.573eV) - 0.1989567E+00 ( 5.414eV) - 0.1706875E+00 ( 4.645eV) - 0.1661883E+00 ( 4.522eV) - 0.1605457E+00 ( 4.369eV) - 0.1243366E+00 ( 3.383eV) - -0.7708241E-01 ( -2.098eV) - -0.8370468E-01 ( -2.278eV) - -0.1312634E+00 ( -3.572eV) - -0.1497231E+00 ( -4.074eV) - -0.1610880E+00 ( -4.383eV) - -0.1848321E+00 ( -5.030eV) - -0.1906091E+00 ( -5.187eV) - -0.2344767E+00 ( -6.380eV) - -0.2518391E+00 ( -6.853eV) - -0.2859696E+00 ( -7.782eV) - -0.3082978E+00 ( -8.389eV) - -0.4090489E+00 ( -11.131eV) - - Total PSPW energy : -0.2089162212E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312245E+01 - main loop : 0.120742E+02 - epilogue : 0.360141E-01 - total : 0.152326E+02 - cputime/step: 0.150927E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.103506E+00 0.129382E-02 - dot products : 0.220102E+01 0.275127E-01 - geodesic : 0.220954E+01 0.276192E-01 - ffm_dgemm : 0.456145E+00 0.570181E-02 - fmf_dgemm : 0.176890E+01 0.221113E-01 - m_diagonalize : 0.418873E-01 0.523591E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287974E+00 0.359967E-02 - local pseudopotentials : 0.720024E-03 0.900030E-05 - non-local pseudopotentials : 0.277661E+01 0.347076E-01 - hartree potentials : 0.111222E-01 0.139028E-03 - ion-ion interaction : 0.120816E+01 0.151020E-01 - structure factors : 0.924981E-01 0.115623E-02 - phase factors : 0.622272E-04 0.777841E-06 - masking and packing : 0.438670E+00 0.548337E-02 - queue fft : 0.381908E+01 0.477385E-01 - queue fft (serial) : 0.206956E+01 0.258695E-01 - queue fft (message passing): 0.146822E+01 0.183527E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:00 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.289 0.626 > - a2=< -0.233 11.262 0.109 > - a3=< -1.274 0.442 9.646 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.265 c= 9.740 - alpha= 86.692 beta= 92.251 gamma= 93.607 - omega= 729.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62520558 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164171E+03 -0.75818E-06 0.16739E-03 - 20 -0.2089164185E+03 -0.14061E-07 0.53287E-07 - 30 -0.2089164186E+03 -0.99179E-09 0.61362E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164186E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2220506823E+02 ( 0.46261E+00/electron) - hartree energy : 0.4584395173E+02 ( 0.95508E+00/electron) - exc-corr energy : -0.5265072403E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2007088516E+03 ( -0.95576E+01/ion) - - kinetic (planewave) : 0.1485378748E+03 ( 0.30945E+01/electron) - V_local (planewave) : -0.1458214082E+03 ( -0.30379E+01/electron) - V_nl (planewave) : -0.4117261144E+01 ( -0.85776E-01/electron) - V_Coul (planewave) : 0.9168790346E+02 ( 0.19102E+01/electron) - V_xc. (planewave) : -0.6808204063E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8505090485E+00 - - orbital energies: - 0.5980168E+00 ( 16.273eV) - 0.5871836E+00 ( 15.978eV) - 0.5830457E+00 ( 15.866eV) - 0.5526520E+00 ( 15.039eV) - 0.5495856E+00 ( 14.955eV) - 0.5358649E+00 ( 14.582eV) - 0.5167146E+00 ( 14.061eV) - 0.5023213E+00 ( 13.669eV) - 0.4855680E+00 ( 13.213eV) - 0.4800347E+00 ( 13.063eV) - 0.4631251E+00 ( 12.602eV) - 0.4559512E+00 ( 12.407eV) - 0.4507329E+00 ( 12.265eV) - 0.4423186E+00 ( 12.036eV) - 0.4340974E+00 ( 11.812eV) - 0.4256143E+00 ( 11.582eV) - 0.4077093E+00 ( 11.094eV) - 0.4052629E+00 ( 11.028eV) - 0.3800357E+00 ( 10.341eV) - 0.3533727E+00 ( 9.616eV) - 0.3434810E+00 ( 9.347eV) - 0.3317866E+00 ( 9.028eV) - 0.3248755E+00 ( 8.840eV) - 0.3110523E+00 ( 8.464eV) - 0.2975915E+00 ( 8.098eV) - 0.2952942E+00 ( 8.035eV) - 0.2783025E+00 ( 7.573eV) - 0.2718000E+00 ( 7.396eV) - 0.2504531E+00 ( 6.815eV) - 0.2305650E+00 ( 6.274eV) - 0.2048526E+00 ( 5.574eV) - 0.1990086E+00 ( 5.415eV) - 0.1706483E+00 ( 4.644eV) - 0.1662834E+00 ( 4.525eV) - 0.1604769E+00 ( 4.367eV) - 0.1244932E+00 ( 3.388eV) - -0.7718596E-01 ( -2.100eV) - -0.8343725E-01 ( -2.270eV) - -0.1312217E+00 ( -3.571eV) - -0.1499051E+00 ( -4.079eV) - -0.1613432E+00 ( -4.390eV) - -0.1845117E+00 ( -5.021eV) - -0.1904800E+00 ( -5.183eV) - -0.2346330E+00 ( -6.385eV) - -0.2515914E+00 ( -6.846eV) - -0.2859241E+00 ( -7.780eV) - -0.3083451E+00 ( -8.391eV) - -0.4090591E+00 ( -11.131eV) - - Total PSPW energy : -0.2089164186E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.222808E+00 - main loop : 0.930985E+01 - epilogue : 0.370440E-01 - total : 0.956971E+01 - cputime/step: 0.152621E+00 ( 61 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.753782E-01 0.123571E-02 - dot products : 0.179480E+01 0.294229E-01 - geodesic : 0.174250E+01 0.285656E-01 - ffm_dgemm : 0.338045E+00 0.554173E-02 - fmf_dgemm : 0.130947E+01 0.214668E-01 - m_diagonalize : 0.315199E-01 0.516720E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.217613E+00 0.356743E-02 - local pseudopotentials : 0.573158E-03 0.939604E-05 - non-local pseudopotentials : 0.223299E+01 0.366064E-01 - hartree potentials : 0.897765E-02 0.147175E-03 - ion-ion interaction : 0.895679E+00 0.146833E-01 - structure factors : 0.732150E-01 0.120025E-02 - phase factors : 0.610352E-04 0.100058E-05 - masking and packing : 0.299629E+00 0.491196E-02 - queue fft : 0.282338E+01 0.462849E-01 - queue fft (serial) : 0.155734E+01 0.255302E-01 - queue fft (message passing): 0.104745E+01 0.171713E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:09 2011 <<< -warning: line search wanted E= -208.922385 found E= -208.915220 Giving up search, set alpha= 0.02 - - -------- - Step 146 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13787316 5.23522616 3.33833587 - 2 Si 14.0000 3.99635208 6.18063483 7.04359575 - 3 Si 14.0000 1.02512163 10.12094709 4.32203111 - 4 Si 14.0000 4.10910361 1.29491390 6.05990051 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69015669 8.24595850 8.85615473 - 7 Mg 12.0000 4.44406855 3.16990249 1.52577689 - 8 O 8.0000 0.49199408 8.51167822 1.84067095 - 9 O 8.0000 4.64223116 2.90418277 8.54126066 - 10 O 8.0000 3.42281002 7.05761457 4.09294281 - 11 O 8.0000 1.71141522 4.35824642 6.28898880 - 12 O 8.0000 1.55086599 4.59833694 0.51156584 - 13 O 8.0000 3.58335925 6.81752405 9.87036578 - 14 O 8.0000 1.80960564 1.44600784 2.56854091 - 15 O 8.0000 3.32461960 9.96985315 7.81339071 - 16 O 8.0000 4.62776985 10.73056292 3.76860429 - 17 O 8.0000 0.50645539 0.68529807 6.61332732 - 18 O 8.0000 -0.07940049 7.72385112 5.80050207 - 19 O 8.0000 5.21362573 3.69200987 4.58142955 - 20 H 1.0000 4.79177143 7.53465549 2.65501319 - 21 H 1.0000 0.34245381 3.88120550 7.72691842 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.288 0.626 > - a2=< -0.233 11.262 0.109 > - a3=< -1.275 0.442 9.647 > - a= 6.677 b= 11.265 c= 9.741 - alpha= 86.696 beta= 92.249 gamma= 93.602 - omega= 729.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.288 0.626 > - a2=< -0.233 11.262 0.109 > - a3=< -1.275 0.442 9.647 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.026 0.559 -0.022 > - b3=< -0.061 -0.007 0.644 > - lattice: a= 6.677 b= 11.265 c= 9.741 - alpha= 86.696 beta= 92.249 gamma= 93.602 - omega= 729.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62516163 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089156361E+03 -0.10229E-05 0.27658E-03 - 20 -0.2089156380E+03 -0.16754E-07 0.56491E-07 - 30 -0.2089156380E+03 -0.68412E-09 0.79022E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089156380E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2219230602E+02 ( 0.46234E+00/electron) - hartree energy : 0.4582078590E+02 ( 0.95460E+00/electron) - exc-corr energy : -0.5264894415E+02 ( -0.10969E+01/electron) - ion-ion energy : -0.2007178591E+03 ( -0.95580E+01/ion) - - kinetic (planewave) : 0.1485275100E+03 ( 0.30943E+01/electron) - V_local (planewave) : -0.1457826784E+03 ( -0.30371E+01/electron) - V_nl (planewave) : -0.4114452226E+01 ( -0.85718E-01/electron) - V_Coul (planewave) : 0.9164157180E+02 ( 0.19092E+01/electron) - V_xc. (planewave) : -0.6807964515E+02 ( -0.14183E+01/electron) - Virial Coefficient : -0.8505845414E+00 - - orbital energies: - 0.5982571E+00 ( 16.280eV) - 0.5869422E+00 ( 15.972eV) - 0.5830639E+00 ( 15.866eV) - 0.5523874E+00 ( 15.031eV) - 0.5495896E+00 ( 14.955eV) - 0.5358824E+00 ( 14.582eV) - 0.5166205E+00 ( 14.058eV) - 0.5016616E+00 ( 13.651eV) - 0.4855238E+00 ( 13.212eV) - 0.4801246E+00 ( 13.065eV) - 0.4632836E+00 ( 12.607eV) - 0.4555687E+00 ( 12.397eV) - 0.4504233E+00 ( 12.257eV) - 0.4416502E+00 ( 12.018eV) - 0.4343580E+00 ( 11.820eV) - 0.4258087E+00 ( 11.587eV) - 0.4076405E+00 ( 11.093eV) - 0.4052406E+00 ( 11.027eV) - 0.3798460E+00 ( 10.336eV) - 0.3532043E+00 ( 9.611eV) - 0.3435177E+00 ( 9.348eV) - 0.3316393E+00 ( 9.024eV) - 0.3250907E+00 ( 8.846eV) - 0.3109120E+00 ( 8.460eV) - 0.2973549E+00 ( 8.092eV) - 0.2951722E+00 ( 8.032eV) - 0.2780496E+00 ( 7.566eV) - 0.2715578E+00 ( 7.390eV) - 0.2504427E+00 ( 6.815eV) - 0.2304446E+00 ( 6.271eV) - 0.2047192E+00 ( 5.571eV) - 0.1986967E+00 ( 5.407eV) - 0.1707753E+00 ( 4.647eV) - 0.1657842E+00 ( 4.511eV) - 0.1602262E+00 ( 4.360eV) - 0.1239532E+00 ( 3.373eV) - -0.7708974E-01 ( -2.098eV) - -0.8380192E-01 ( -2.280eV) - -0.1311410E+00 ( -3.569eV) - -0.1497565E+00 ( -4.075eV) - -0.1610162E+00 ( -4.382eV) - -0.1851404E+00 ( -5.038eV) - -0.1908720E+00 ( -5.194eV) - -0.2344067E+00 ( -6.379eV) - -0.2520910E+00 ( -6.860eV) - -0.2860906E+00 ( -7.785eV) - -0.3085683E+00 ( -8.397eV) - -0.4092862E+00 ( -11.137eV) - - Total PSPW energy : -0.2089156380E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00522 0.00415 -0.00619 ) - 2 Si ( -0.00522 -0.00415 0.00619 ) - 3 Si ( 0.00000 -0.00367 -0.00188 ) - 4 Si ( 0.00000 0.00367 0.00188 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00492 0.00442 0.00475 ) - 7 Mg ( -0.00492 -0.00442 -0.00475 ) - 8 O ( 0.00944 0.00704 -0.01539 ) - 9 O ( -0.00944 -0.00704 0.01539 ) - 10 O ( 0.00486 0.01984 0.01565 ) - 11 O ( -0.00486 -0.01984 -0.01565 ) - 12 O ( -0.00467 0.00130 0.04221 ) - 13 O ( 0.00467 -0.00130 -0.04221 ) - 14 O ( -0.01296 0.02604 -0.00210 ) - 15 O ( 0.01296 -0.02604 0.00210 ) - 16 O ( -0.03272 0.03111 0.02770 ) - 17 O ( 0.03272 -0.03111 -0.02770 ) - 18 O ( 0.00860 -0.01078 0.01361 ) - 19 O ( -0.00860 0.01078 -0.01361 ) - 20 H ( 0.00003 0.00079 -0.00152 ) - 21 H ( -0.00003 -0.00079 0.00152 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.118690E+00 - |F|/nion = 0.565191E-02 - max|Fatom|= 0.529725E-01 ( 2.724eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.02700 0.00813 -0.00391 ) - ( 0.01174 0.04395 -0.01127 ) - ( 0.00360 -0.00990 0.03625 ) - =================================================== - |S| = 0.66568E-01 - pressure = 0.357E-01 au - = 0.105E+02 Mbar - = 0.105E+04 GPa - = 0.104E+08 atm - - - dE/da = 0.02669 - dE/db = 0.04367 - dE/dc = 0.03590 - dE/dalpha = 0.12549 - dE/dbeta = -0.00604 - dE/dgamma = -0.08590 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312492E+01 - main loop : 0.142511E+02 - epilogue : 0.368099E-01 - total : 0.174128E+02 - cputime/step: 0.222674E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.106895E+00 0.167024E-02 - dot products : 0.200638E+01 0.313498E-01 - geodesic : 0.170668E+01 0.266669E-01 - ffm_dgemm : 0.355449E+00 0.555389E-02 - fmf_dgemm : 0.138511E+01 0.216423E-01 - m_diagonalize : 0.333431E-01 0.520986E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.229889E+00 0.359202E-02 - local pseudopotentials : 0.467682E-02 0.730753E-04 - non-local pseudopotentials : 0.262177E+01 0.409651E-01 - hartree potentials : 0.922084E-02 0.144076E-03 - ion-ion interaction : 0.185910E+01 0.290485E-01 - structure factors : 0.906522E-01 0.141644E-02 - phase factors : 0.569820E-04 0.890344E-06 - masking and packing : 0.342294E+00 0.534834E-02 - queue fft : 0.299695E+01 0.468274E-01 - queue fft (serial) : 0.164345E+01 0.256789E-01 - queue fft (message passing): 0.112407E+01 0.175637E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:27 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 146 -208.91563801 4.9D-03 0.41369 0.13989 0.00021 0.00087 10666.9 - ok ok - - Forcing step in negative mode 1 eval=-7.8D+02 grad=-1.2D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.5D+00 grad= 2.6D-03 step=-9.0D-03 - Taking step in negative mode 3 eval=-4.4D-01 grad= 3.4D-02 step=-7.7D-02 - Taking step in negative mode 4 eval=-3.1D-01 grad= 1.0D-02 step=-3.4D-02 - Restricting overall step due to large component. alpha= 0.74 - Restricting overall step due to uphill motion. alpha= 0.37 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99984166953065 48.00000000000001 1.5833046935398443E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.625 > - a2=< -0.235 11.253 0.110 > - a3=< -1.274 0.448 9.637 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.256 c= 9.731 - alpha= 86.649 beta= 92.269 gamma= 93.654 - omega= 728.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62571273 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089142952E+03 -0.11845E-02 0.18382E+00 - - 10 steepest descent iterations performed - 20 -0.2089164633E+03 -0.13993E-04 0.71367E-04 - 30 -0.2089164896E+03 -0.21943E-06 0.54016E-06 - 40 -0.2089164901E+03 -0.44657E-08 0.14394E-07 - 50 -0.2089164901E+03 -0.90058E-09 0.13128E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:48:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164901E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2232154740E+02 ( 0.46503E+00/electron) - hartree energy : 0.4529901755E+02 ( 0.94373E+00/electron) - exc-corr energy : -0.5265985651E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2013711444E+03 ( -0.95891E+01/ion) - - kinetic (planewave) : 0.1485662598E+03 ( 0.30951E+01/electron) - V_local (planewave) : -0.1446668064E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4083960198E+01 ( -0.85083E-01/electron) - V_Coul (planewave) : 0.9059803510E+02 ( 0.18875E+01/electron) - V_xc. (planewave) : -0.6809198092E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8497535886E+00 - - orbital energies: - 0.6006004E+00 ( 16.343eV) - 0.5894173E+00 ( 16.039eV) - 0.5804577E+00 ( 15.795eV) - 0.5531163E+00 ( 15.051eV) - 0.5470803E+00 ( 14.887eV) - 0.5319411E+00 ( 14.475eV) - 0.5162426E+00 ( 14.048eV) - 0.5044038E+00 ( 13.726eV) - 0.4886534E+00 ( 13.297eV) - 0.4808154E+00 ( 13.084eV) - 0.4615156E+00 ( 12.559eV) - 0.4581118E+00 ( 12.466eV) - 0.4507440E+00 ( 12.265eV) - 0.4435798E+00 ( 12.071eV) - 0.4318719E+00 ( 11.752eV) - 0.4295959E+00 ( 11.690eV) - 0.4080291E+00 ( 11.103eV) - 0.4039814E+00 ( 10.993eV) - 0.3845518E+00 ( 10.464eV) - 0.3529059E+00 ( 9.603eV) - 0.3383293E+00 ( 9.206eV) - 0.3358866E+00 ( 9.140eV) - 0.3290539E+00 ( 8.954eV) - 0.3091308E+00 ( 8.412eV) - 0.2975702E+00 ( 8.097eV) - 0.2963669E+00 ( 8.065eV) - 0.2832824E+00 ( 7.709eV) - 0.2704580E+00 ( 7.360eV) - 0.2522749E+00 ( 6.865eV) - 0.2323355E+00 ( 6.322eV) - 0.2053981E+00 ( 5.589eV) - 0.2042179E+00 ( 5.557eV) - 0.1743577E+00 ( 4.745eV) - 0.1707408E+00 ( 4.646eV) - 0.1680739E+00 ( 4.574eV) - 0.1317973E+00 ( 3.586eV) - -0.7687140E-01 ( -2.092eV) - -0.8789658E-01 ( -2.392eV) - -0.1378286E+00 ( -3.751eV) - -0.1470038E+00 ( -4.000eV) - -0.1591396E+00 ( -4.330eV) - -0.1842848E+00 ( -5.015eV) - -0.1868144E+00 ( -5.084eV) - -0.2348986E+00 ( -6.392eV) - -0.2516559E+00 ( -6.848eV) - -0.2857834E+00 ( -7.777eV) - -0.3005887E+00 ( -8.179eV) - -0.4033502E+00 ( -10.976eV) - - Total PSPW energy : -0.2089164901E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.312717E+01 - main loop : 0.165860E+02 - epilogue : 0.396659E-01 - total : 0.197529E+02 - cputime/step: 0.146779E+00 ( 113 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.141362E+00 0.125099E-02 - dot products : 0.324279E+01 0.286973E-01 - geodesic : 0.279053E+01 0.246950E-01 - ffm_dgemm : 0.709769E+00 0.628114E-02 - fmf_dgemm : 0.224696E+01 0.198846E-01 - m_diagonalize : 0.532460E-01 0.471204E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.403988E+00 0.357512E-02 - local pseudopotentials : 0.623226E-03 0.551528E-05 - non-local pseudopotentials : 0.403523E+01 0.357100E-01 - hartree potentials : 0.145221E-01 0.128514E-03 - ion-ion interaction : 0.150592E+01 0.133268E-01 - structure factors : 0.124668E+00 0.110326E-02 - phase factors : 0.550747E-04 0.487387E-06 - masking and packing : 0.574979E+00 0.508831E-02 - queue fft : 0.530635E+01 0.469588E-01 - queue fft (serial) : 0.289848E+01 0.256502E-01 - queue fft (message passing): 0.199701E+01 0.176727E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:48:47 2011 <<< - Line search: - step= 0.37 grad=-3.9D-02 hess= 1.0D-01 energy= -208.916490 mode=downhill - new step= 0.20 predicted energy= -208.919474 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:48:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.625 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.445 9.642 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.736 - alpha= 86.671 beta= 92.260 gamma= 93.629 - omega= 728.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62545446 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:48:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089175956E+03 -0.26550E-03 0.40555E-01 - 20 -0.2089180960E+03 -0.44970E-05 0.17509E-04 - 30 -0.2089181050E+03 -0.80332E-07 0.17421E-06 - 40 -0.2089181051E+03 -0.15803E-08 0.45395E-08 - 50 -0.2089181051E+03 -0.96357E-09 0.52245E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181051E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2226251916E+02 ( 0.46380E+00/electron) - hartree energy : 0.4553170056E+02 ( 0.94858E+00/electron) - exc-corr energy : -0.5265420599E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2010802324E+03 ( -0.95752E+01/ion) - - kinetic (planewave) : 0.1485457912E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1451617625E+03 ( -0.30242E+01/electron) - V_nl (planewave) : -0.4099396013E+01 ( -0.85404E-01/electron) - V_Coul (planewave) : 0.9106340113E+02 ( 0.18972E+01/electron) - V_xc. (planewave) : -0.6808551462E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8501302596E+00 - - orbital energies: - 0.5995607E+00 ( 16.315eV) - 0.5881410E+00 ( 16.004eV) - 0.5817406E+00 ( 15.830eV) - 0.5524699E+00 ( 15.034eV) - 0.5481879E+00 ( 14.917eV) - 0.5342356E+00 ( 14.537eV) - 0.5165417E+00 ( 14.056eV) - 0.5033202E+00 ( 13.696eV) - 0.4870117E+00 ( 13.252eV) - 0.4805068E+00 ( 13.075eV) - 0.4620392E+00 ( 12.573eV) - 0.4570054E+00 ( 12.436eV) - 0.4506757E+00 ( 12.264eV) - 0.4424453E+00 ( 12.040eV) - 0.4330959E+00 ( 11.785eV) - 0.4279789E+00 ( 11.646eV) - 0.4079176E+00 ( 11.100eV) - 0.4048245E+00 ( 11.016eV) - 0.3824212E+00 ( 10.406eV) - 0.3525852E+00 ( 9.594eV) - 0.3408086E+00 ( 9.274eV) - 0.3342697E+00 ( 9.096eV) - 0.3270497E+00 ( 8.900eV) - 0.3099283E+00 ( 8.434eV) - 0.2968156E+00 ( 8.077eV) - 0.2964591E+00 ( 8.067eV) - 0.2808408E+00 ( 7.642eV) - 0.2708350E+00 ( 7.370eV) - 0.2515129E+00 ( 6.844eV) - 0.2313956E+00 ( 6.297eV) - 0.2045576E+00 ( 5.566eV) - 0.2021789E+00 ( 5.502eV) - 0.1702875E+00 ( 4.634eV) - 0.1697252E+00 ( 4.618eV) - 0.1654322E+00 ( 4.502eV) - 0.1280334E+00 ( 3.484eV) - -0.7683529E-01 ( -2.091eV) - -0.8572225E-01 ( -2.333eV) - -0.1347849E+00 ( -3.668eV) - -0.1482126E+00 ( -4.033eV) - -0.1600421E+00 ( -4.355eV) - -0.1845912E+00 ( -5.023eV) - -0.1887437E+00 ( -5.136eV) - -0.2345269E+00 ( -6.382eV) - -0.2517942E+00 ( -6.852eV) - -0.2858793E+00 ( -7.779eV) - -0.3043326E+00 ( -8.281eV) - -0.4061107E+00 ( -11.051eV) - - Total PSPW energy : -0.2089181051E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311835E+01 - main loop : 0.147873E+02 - epilogue : 0.418301E-01 - total : 0.179475E+02 - cputime/step: 0.157312E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.115890E+00 0.123287E-02 - dot products : 0.278782E+01 0.296577E-01 - geodesic : 0.286978E+01 0.305296E-01 - ffm_dgemm : 0.525419E+00 0.558957E-02 - fmf_dgemm : 0.214144E+01 0.227812E-01 - m_diagonalize : 0.487144E-01 0.518238E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.338350E+00 0.359947E-02 - local pseudopotentials : 0.646830E-03 0.688117E-05 - non-local pseudopotentials : 0.354438E+01 0.377062E-01 - hartree potentials : 0.132740E-01 0.141212E-03 - ion-ion interaction : 0.149538E+01 0.159083E-01 - structure factors : 0.115485E+00 0.122857E-02 - phase factors : 0.588894E-04 0.626483E-06 - masking and packing : 0.472521E+00 0.502682E-02 - queue fft : 0.443583E+01 0.471897E-01 - queue fft (serial) : 0.241986E+01 0.257432E-01 - queue fft (message passing): 0.168164E+01 0.178897E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:04 2011 <<< - - -------- - Step 147 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15283479 5.18686625 3.35533494 - 2 Si 14.0000 3.97981664 6.22504106 7.02114341 - 3 Si 14.0000 1.02192254 10.12055095 4.29960503 - 4 Si 14.0000 4.11072888 1.29135636 6.07687332 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67409828 8.25972757 8.85793046 - 7 Mg 12.0000 4.45855314 3.15217974 1.51854789 - 8 O 8.0000 0.47886233 8.51729069 1.83481512 - 9 O 8.0000 4.65378910 2.89461662 8.54166322 - 10 O 8.0000 3.41790249 7.04737205 4.05781113 - 11 O 8.0000 1.71474894 4.36453526 6.31866721 - 12 O 8.0000 1.55261752 4.61392708 0.52506732 - 13 O 8.0000 3.58003390 6.79798024 9.85141102 - 14 O 8.0000 1.78649725 1.46755361 2.53231847 - 15 O 8.0000 3.34615417 9.94435370 7.84415987 - 16 O 8.0000 4.57050849 10.74199183 3.77955808 - 17 O 8.0000 0.56214294 0.66991549 6.59692027 - 18 O 8.0000 -0.06189564 7.72902359 5.79624830 - 19 O 8.0000 5.19454707 3.68288372 4.58023005 - 20 H 1.0000 4.78641866 7.49111718 2.57291767 - 21 H 1.0000 0.34623276 3.92079013 7.80356067 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.291 0.625 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.445 9.642 > - a= 6.677 b= 11.260 c= 9.736 - alpha= 86.671 beta= 92.260 gamma= 93.629 - omega= 728.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:04 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.625 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.445 9.642 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.260 c= 9.736 - alpha= 86.671 beta= 92.260 gamma= 93.629 - omega= 728.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62545446 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181051E+03 -0.43643E-09 0.45226E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181051E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2226251862E+02 ( 0.46380E+00/electron) - hartree energy : 0.4553169995E+02 ( 0.94858E+00/electron) - exc-corr energy : -0.5265420572E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2010802324E+03 ( -0.95752E+01/ion) - - kinetic (planewave) : 0.1485457886E+03 ( 0.30947E+01/electron) - V_local (planewave) : -0.1451617604E+03 ( -0.30242E+01/electron) - V_nl (planewave) : -0.4099395175E+01 ( -0.85404E-01/electron) - V_Coul (planewave) : 0.9106339990E+02 ( 0.18972E+01/electron) - V_xc. (planewave) : -0.6808551427E+02 ( -0.14184E+01/electron) - Virial Coefficient : -0.8501302606E+00 - - orbital energies: - 0.5995607E+00 ( 16.315eV) - 0.5881410E+00 ( 16.004eV) - 0.5817405E+00 ( 15.830eV) - 0.5524699E+00 ( 15.034eV) - 0.5481879E+00 ( 14.917eV) - 0.5342355E+00 ( 14.537eV) - 0.5165417E+00 ( 14.056eV) - 0.5033202E+00 ( 13.696eV) - 0.4870117E+00 ( 13.252eV) - 0.4805068E+00 ( 13.075eV) - 0.4620392E+00 ( 12.573eV) - 0.4570054E+00 ( 12.436eV) - 0.4506757E+00 ( 12.264eV) - 0.4424453E+00 ( 12.040eV) - 0.4330959E+00 ( 11.785eV) - 0.4279789E+00 ( 11.646eV) - 0.4079176E+00 ( 11.100eV) - 0.4048244E+00 ( 11.016eV) - 0.3824212E+00 ( 10.406eV) - 0.3525852E+00 ( 9.594eV) - 0.3408086E+00 ( 9.274eV) - 0.3342697E+00 ( 9.096eV) - 0.3270497E+00 ( 8.900eV) - 0.3099283E+00 ( 8.434eV) - 0.2968156E+00 ( 8.077eV) - 0.2964591E+00 ( 8.067eV) - 0.2808408E+00 ( 7.642eV) - 0.2708350E+00 ( 7.370eV) - 0.2515129E+00 ( 6.844eV) - 0.2313956E+00 ( 6.297eV) - 0.2045576E+00 ( 5.566eV) - 0.2021789E+00 ( 5.502eV) - 0.1702875E+00 ( 4.634eV) - 0.1697252E+00 ( 4.618eV) - 0.1654322E+00 ( 4.502eV) - 0.1280334E+00 ( 3.484eV) - -0.7683530E-01 ( -2.091eV) - -0.8572228E-01 ( -2.333eV) - -0.1347849E+00 ( -3.668eV) - -0.1482126E+00 ( -4.033eV) - -0.1600421E+00 ( -4.355eV) - -0.1845912E+00 ( -5.023eV) - -0.1887437E+00 ( -5.136eV) - -0.2345269E+00 ( -6.382eV) - -0.2517942E+00 ( -6.852eV) - -0.2858793E+00 ( -7.779eV) - -0.3043326E+00 ( -8.281eV) - -0.4061107E+00 ( -11.051eV) - - Total PSPW energy : -0.2089181051E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00036 0.00112 -0.00088 ) - 2 Si ( 0.00036 -0.00112 0.00088 ) - 3 Si ( 0.00247 -0.00251 -0.00801 ) - 4 Si ( -0.00247 0.00251 0.00801 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00819 0.00109 0.00164 ) - 7 Mg ( -0.00819 -0.00109 -0.00164 ) - 8 O ( 0.00600 0.00757 -0.01424 ) - 9 O ( -0.00600 -0.00757 0.01424 ) - 10 O ( 0.00925 0.02000 0.02351 ) - 11 O ( -0.00925 -0.02000 -0.02351 ) - 12 O ( -0.00336 -0.00393 0.03767 ) - 13 O ( 0.00336 0.00393 -0.03767 ) - 14 O ( -0.00875 0.00736 0.00925 ) - 15 O ( 0.00875 -0.00736 -0.00925 ) - 16 O ( -0.03093 0.02149 0.02040 ) - 17 O ( 0.03093 -0.02149 -0.02040 ) - 18 O ( 0.00413 -0.01794 0.00740 ) - 19 O ( -0.00413 0.01794 -0.00740 ) - 20 H ( -0.00036 0.00248 -0.00067 ) - 21 H ( 0.00036 -0.00248 0.00067 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.103742E+00 - |F|/nion = 0.494011E-02 - max|Fatom|= 0.428311E-01 ( 2.202eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03508 0.01155 -0.00592 ) - ( 0.01670 0.04402 -0.01306 ) - ( -0.00076 -0.01082 0.02463 ) - =================================================== - |S| = 0.67158E-01 - pressure = 0.346E-01 au - = 0.102E+02 Mbar - = 0.102E+04 GPa - = 0.100E+08 atm - - - dE/da = 0.03410 - dE/db = 0.04366 - dE/dc = 0.02457 - dE/dalpha = 0.13943 - dE/dbeta = 0.02844 - dE/dgamma = -0.12277 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225675E+00 - main loop : 0.563163E+01 - epilogue : 0.364881E-01 - total : 0.589379E+01 - cputime/step: 0.140791E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.329437E-01 0.823593E-02 - dot products : 0.346742E+00 0.866855E-01 - geodesic : 0.449672E-01 0.112418E-01 - ffm_dgemm : 0.141170E-01 0.352925E-02 - fmf_dgemm : 0.419366E-01 0.104842E-01 - m_diagonalize : 0.233889E-02 0.584722E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142188E-01 0.355470E-02 - local pseudopotentials : 0.453806E-02 0.113451E-02 - non-local pseudopotentials : 0.569416E+00 0.142354E+00 - hartree potentials : 0.644207E-03 0.161052E-03 - ion-ion interaction : 0.125255E+01 0.313137E+00 - structure factors : 0.327537E-01 0.818843E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.445480E-01 0.111370E-01 - queue fft : 0.185735E+00 0.464338E-01 - queue fft (serial) : 0.102400E+00 0.256000E-01 - queue fft (message passing): 0.687807E-01 0.171952E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:10 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 147 -208.91810514 -2.5D-03 0.36577 0.11935 0.00283 0.00818 10710.5 - - - Forcing step in negative mode 1 eval=-5.5D+00 grad=-1.3D-03 step= 9.0D-03 - Taking step in negative mode 2 eval=-4.0D-01 grad= 2.3D-02 step=-5.8D-02 - Taking step in negative mode 3 eval=-3.0D-01 grad= 1.7D-02 step=-5.6D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99951437290915 48.00000000000000 4.8562709084620792E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.325 0.631 > - a2=< -0.253 11.215 0.112 > - a3=< -1.273 0.481 9.607 > - reciprocal: b1=< 0.936 0.020 0.123 > - b2=< 0.030 0.561 -0.024 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.677 b= 11.218 c= 9.703 - alpha= 86.424 beta= 92.253 gamma= 94.019 - omega= 723.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62793957 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088660215E+03 -0.35294E-03 0.57028E-01 - 20 -0.2088666550E+03 -0.48965E-05 0.21775E-04 - 30 -0.2088666646E+03 -0.83446E-07 0.15151E-06 - 40 -0.2088666648E+03 -0.15428E-08 0.43929E-08 - 50 -0.2088666648E+03 -0.79223E-09 0.15522E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088666648E+03 ( -0.99460E+01/ion) - total orbital energy: 0.2266033667E+02 ( 0.47209E+00/electron) - hartree energy : 0.4512032141E+02 ( 0.94001E+00/electron) - exc-corr energy : -0.5272516058E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2018574672E+03 ( -0.96123E+01/ion) - - kinetic (planewave) : 0.1488279778E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1441525029E+03 ( -0.30032E+01/electron) - V_nl (planewave) : -0.4079833338E+01 ( -0.84997E-01/electron) - V_Coul (planewave) : 0.9024064281E+02 ( 0.18800E+01/electron) - V_xc. (planewave) : -0.6817594770E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8477414192E+00 - - orbital energies: - 0.6062433E+00 ( 16.497eV) - 0.5934994E+00 ( 16.150eV) - 0.5853811E+00 ( 15.929eV) - 0.5590952E+00 ( 15.214eV) - 0.5510308E+00 ( 14.994eV) - 0.5369023E+00 ( 14.610eV) - 0.5207726E+00 ( 14.171eV) - 0.5095715E+00 ( 13.866eV) - 0.4956920E+00 ( 13.489eV) - 0.4866627E+00 ( 13.243eV) - 0.4638529E+00 ( 12.622eV) - 0.4623565E+00 ( 12.581eV) - 0.4553902E+00 ( 12.392eV) - 0.4478312E+00 ( 12.186eV) - 0.4349300E+00 ( 11.835eV) - 0.4339220E+00 ( 11.808eV) - 0.4113542E+00 ( 11.194eV) - 0.4082815E+00 ( 11.110eV) - 0.3885017E+00 ( 10.572eV) - 0.3563620E+00 ( 9.697eV) - 0.3410080E+00 ( 9.279eV) - 0.3391926E+00 ( 9.230eV) - 0.3322981E+00 ( 9.042eV) - 0.3114083E+00 ( 8.474eV) - 0.3011375E+00 ( 8.194eV) - 0.2995552E+00 ( 8.151eV) - 0.2862820E+00 ( 7.790eV) - 0.2735573E+00 ( 7.444eV) - 0.2548656E+00 ( 6.935eV) - 0.2353825E+00 ( 6.405eV) - 0.2086910E+00 ( 5.679eV) - 0.2066938E+00 ( 5.624eV) - 0.1778900E+00 ( 4.841eV) - 0.1730347E+00 ( 4.709eV) - 0.1707138E+00 ( 4.645eV) - 0.1338447E+00 ( 3.642eV) - -0.7287576E-01 ( -1.983eV) - -0.8445352E-01 ( -2.298eV) - -0.1351696E+00 ( -3.678eV) - -0.1434391E+00 ( -3.903eV) - -0.1568674E+00 ( -4.269eV) - -0.1816081E+00 ( -4.942eV) - -0.1842209E+00 ( -5.013eV) - -0.2319395E+00 ( -6.311eV) - -0.2493060E+00 ( -6.784eV) - -0.2831009E+00 ( -7.704eV) - -0.2981421E+00 ( -8.113eV) - -0.4018969E+00 ( -10.936eV) - - Total PSPW energy : -0.2088666648E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314481E+01 - main loop : 0.148381E+02 - epilogue : 0.406201E-01 - total : 0.180236E+02 - cputime/step: 0.154564E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.118957E+00 0.123914E-02 - dot products : 0.282591E+01 0.294366E-01 - geodesic : 0.286549E+01 0.298488E-01 - ffm_dgemm : 0.531019E+00 0.553145E-02 - fmf_dgemm : 0.210617E+01 0.219393E-01 - m_diagonalize : 0.494213E-01 0.514805E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343498E+00 0.357811E-02 - local pseudopotentials : 0.594854E-03 0.619640E-05 - non-local pseudopotentials : 0.349850E+01 0.364427E-01 - hartree potentials : 0.133781E-01 0.139356E-03 - ion-ion interaction : 0.150728E+01 0.157009E-01 - structure factors : 0.115807E+00 0.120632E-02 - phase factors : 0.648499E-04 0.675519E-06 - masking and packing : 0.479331E+00 0.499303E-02 - queue fft : 0.450970E+01 0.469761E-01 - queue fft (serial) : 0.245540E+01 0.255771E-01 - queue fft (message passing): 0.171087E+01 0.178215E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:28 2011 <<< - Line search: - step= 0.90 grad=-9.2D-03 hess= 7.4D-02 energy= -208.866665 mode=bracket - new step= 0.06 predicted energy= -208.918395 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.626 > - a2=< -0.235 11.254 0.110 > - a3=< -1.274 0.448 9.639 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.733 - alpha= 86.654 beta= 92.259 gamma= 93.656 - omega= 728.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62562661 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089141317E+03 -0.32782E-03 0.49136E-01 - 20 -0.2089147303E+03 -0.49768E-05 0.21634E-04 - 30 -0.2089147404E+03 -0.91914E-07 0.18977E-06 - 40 -0.2089147405E+03 -0.18019E-08 0.53067E-08 - 50 -0.2089147405E+03 -0.76420E-09 0.18475E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089147405E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2228974987E+02 ( 0.46437E+00/electron) - hartree energy : 0.4550164549E+02 ( 0.94795E+00/electron) - exc-corr energy : -0.5265893130E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011354477E+03 ( -0.95779E+01/ion) - - kinetic (planewave) : 0.1485622028E+03 ( 0.30950E+01/electron) - V_local (planewave) : -0.1450892242E+03 ( -0.30227E+01/electron) - V_nl (planewave) : -0.4094985659E+01 ( -0.85312E-01/electron) - V_Coul (planewave) : 0.9100329098E+02 ( 0.18959E+01/electron) - V_xc. (planewave) : -0.6809153409E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8499635207E+00 - - orbital energies: - 0.5999803E+00 ( 16.326eV) - 0.5884738E+00 ( 16.013eV) - 0.5819300E+00 ( 15.835eV) - 0.5528519E+00 ( 15.044eV) - 0.5484637E+00 ( 14.925eV) - 0.5344319E+00 ( 14.543eV) - 0.5169389E+00 ( 14.067eV) - 0.5036590E+00 ( 13.705eV) - 0.4874130E+00 ( 13.263eV) - 0.4808258E+00 ( 13.084eV) - 0.4621047E+00 ( 12.575eV) - 0.4573073E+00 ( 12.444eV) - 0.4510328E+00 ( 12.273eV) - 0.4428120E+00 ( 12.050eV) - 0.4331627E+00 ( 11.787eV) - 0.4284228E+00 ( 11.658eV) - 0.4081952E+00 ( 11.108eV) - 0.4051944E+00 ( 11.026eV) - 0.3827720E+00 ( 10.416eV) - 0.3528850E+00 ( 9.603eV) - 0.3408829E+00 ( 9.276eV) - 0.3346464E+00 ( 9.106eV) - 0.3275068E+00 ( 8.912eV) - 0.3100435E+00 ( 8.437eV) - 0.2970246E+00 ( 8.083eV) - 0.2967445E+00 ( 8.075eV) - 0.2812160E+00 ( 7.652eV) - 0.2711075E+00 ( 7.377eV) - 0.2517184E+00 ( 6.850eV) - 0.2316222E+00 ( 6.303eV) - 0.2047425E+00 ( 5.571eV) - 0.2026368E+00 ( 5.514eV) - 0.1707923E+00 ( 4.648eV) - 0.1698944E+00 ( 4.623eV) - 0.1659281E+00 ( 4.515eV) - 0.1284779E+00 ( 3.496eV) - -0.7656709E-01 ( -2.084eV) - -0.8564231E-01 ( -2.330eV) - -0.1348177E+00 ( -3.669eV) - -0.1478902E+00 ( -4.024eV) - -0.1598513E+00 ( -4.350eV) - -0.1843737E+00 ( -5.017eV) - -0.1884299E+00 ( -5.127eV) - -0.2343539E+00 ( -6.377eV) - -0.2516415E+00 ( -6.848eV) - -0.2856798E+00 ( -7.774eV) - -0.3039067E+00 ( -8.270eV) - -0.4058128E+00 ( -11.043eV) - - Total PSPW energy : -0.2089147405E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317469E+01 - main loop : 0.148334E+02 - epilogue : 0.360711E-01 - total : 0.180441E+02 - cputime/step: 0.154514E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119116E+00 0.124079E-02 - dot products : 0.289663E+01 0.301733E-01 - geodesic : 0.287380E+01 0.299354E-01 - ffm_dgemm : 0.530409E+00 0.552509E-02 - fmf_dgemm : 0.205808E+01 0.214383E-01 - m_diagonalize : 0.495706E-01 0.516360E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.342718E+00 0.356998E-02 - local pseudopotentials : 0.689030E-03 0.717739E-05 - non-local pseudopotentials : 0.353899E+01 0.368645E-01 - hartree potentials : 0.137219E-01 0.142937E-03 - ion-ion interaction : 0.149793E+01 0.156034E-01 - structure factors : 0.118542E+00 0.123481E-02 - phase factors : 0.519753E-04 0.541409E-06 - masking and packing : 0.479300E+00 0.499271E-02 - queue fft : 0.447657E+01 0.466309E-01 - queue fft (serial) : 0.245399E+01 0.255624E-01 - queue fft (message passing): 0.167417E+01 0.174392E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.626 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.446 9.641 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.259 c= 9.735 - alpha= 86.667 beta= 92.260 gamma= 93.636 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62549748 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:49:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089182468E+03 -0.12440E-05 0.16013E-03 - 20 -0.2089182491E+03 -0.19017E-07 0.85834E-07 - 30 -0.2089182491E+03 -0.78363E-09 0.76823E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:49:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089182491E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2226922399E+02 ( 0.46394E+00/electron) - hartree energy : 0.4552512608E+02 ( 0.94844E+00/electron) - exc-corr energy : -0.5265560578E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2010940513E+03 ( -0.95759E+01/ion) - - kinetic (planewave) : 0.1485530844E+03 ( 0.30949E+01/electron) - V_local (planewave) : -0.1451462722E+03 ( -0.30239E+01/electron) - V_nl (planewave) : -0.4100530324E+01 ( -0.85428E-01/electron) - V_Coul (planewave) : 0.9105025217E+02 ( 0.18969E+01/electron) - V_xc. (planewave) : -0.6808731007E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8500924833E+00 - - orbital energies: - 0.5996665E+00 ( 16.318eV) - 0.5882406E+00 ( 16.007eV) - 0.5818063E+00 ( 15.832eV) - 0.5525812E+00 ( 15.037eV) - 0.5482410E+00 ( 14.919eV) - 0.5342753E+00 ( 14.538eV) - 0.5166147E+00 ( 14.058eV) - 0.5034209E+00 ( 13.699eV) - 0.4871187E+00 ( 13.255eV) - 0.4805856E+00 ( 13.078eV) - 0.4620652E+00 ( 12.574eV) - 0.4571009E+00 ( 12.438eV) - 0.4507441E+00 ( 12.265eV) - 0.4425292E+00 ( 12.042eV) - 0.4331224E+00 ( 11.786eV) - 0.4280849E+00 ( 11.649eV) - 0.4079750E+00 ( 11.102eV) - 0.4048840E+00 ( 11.018eV) - 0.3825227E+00 ( 10.409eV) - 0.3526300E+00 ( 9.596eV) - 0.3408147E+00 ( 9.274eV) - 0.3343536E+00 ( 9.098eV) - 0.3271344E+00 ( 8.902eV) - 0.3099570E+00 ( 8.434eV) - 0.2968579E+00 ( 8.078eV) - 0.2965334E+00 ( 8.069eV) - 0.2809266E+00 ( 7.644eV) - 0.2708768E+00 ( 7.371eV) - 0.2515666E+00 ( 6.846eV) - 0.2314562E+00 ( 6.298eV) - 0.2045958E+00 ( 5.567eV) - 0.2022879E+00 ( 5.505eV) - 0.1704124E+00 ( 4.637eV) - 0.1697621E+00 ( 4.619eV) - 0.1655482E+00 ( 4.505eV) - 0.1281331E+00 ( 3.487eV) - -0.7675703E-01 ( -2.089eV) - -0.8568633E-01 ( -2.332eV) - -0.1347851E+00 ( -3.668eV) - -0.1481222E+00 ( -4.031eV) - -0.1599806E+00 ( -4.353eV) - -0.1845285E+00 ( -5.021eV) - -0.1886601E+00 ( -5.134eV) - -0.2344742E+00 ( -6.380eV) - -0.2517444E+00 ( -6.850eV) - -0.2858239E+00 ( -7.778eV) - -0.3042194E+00 ( -8.278eV) - -0.4060322E+00 ( -11.049eV) - - Total PSPW energy : -0.2089182491E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.313259E+01 - main loop : 0.966041E+01 - epilogue : 0.373781E-01 - total : 0.128304E+02 - cputime/step: 0.153340E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.780921E-01 0.123956E-02 - dot products : 0.176365E+01 0.279944E-01 - geodesic : 0.178501E+01 0.283335E-01 - ffm_dgemm : 0.360698E+00 0.572536E-02 - fmf_dgemm : 0.146086E+01 0.231882E-01 - m_diagonalize : 0.337441E-01 0.535621E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.225658E+00 0.358187E-02 - local pseudopotentials : 0.678062E-03 0.107629E-04 - non-local pseudopotentials : 0.232015E+01 0.368277E-01 - hartree potentials : 0.920868E-02 0.146170E-03 - ion-ion interaction : 0.895307E+00 0.142112E-01 - structure factors : 0.719395E-01 0.114190E-02 - phase factors : 0.550747E-04 0.874201E-06 - masking and packing : 0.324032E+00 0.514336E-02 - queue fft : 0.298031E+01 0.473065E-01 - queue fft (serial) : 0.162298E+01 0.257616E-01 - queue fft (message passing): 0.113382E+01 0.179971E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:49:59 2011 <<< -warning: line search wanted E= -208.918395 found E= -208.914741 Backtracked to alpha= 0.02 - - -------- - Step 148 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15295983 5.18574725 3.35555983 - 2 Si 14.0000 3.97936369 6.22544145 7.02045389 - 3 Si 14.0000 1.02161522 10.12005225 4.29899951 - 4 Si 14.0000 4.11070830 1.29113645 6.07701421 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67365489 8.25979136 8.85755519 - 7 Mg 12.0000 4.45866862 3.15139734 1.51845853 - 8 O 8.0000 0.47841478 8.51697038 1.83464895 - 9 O 8.0000 4.65390873 2.89421832 8.54136477 - 10 O 8.0000 3.41766308 7.04666451 4.05707542 - 11 O 8.0000 1.71466044 4.36452419 6.31893830 - 12 O 8.0000 1.55247602 4.61379436 0.52533231 - 13 O 8.0000 3.57984749 6.79739434 9.85068141 - 14 O 8.0000 1.78607108 1.46780971 2.53162744 - 15 O 8.0000 3.34625243 9.94337899 7.84438628 - 16 O 8.0000 4.56915096 10.74132488 3.77966252 - 17 O 8.0000 0.56317256 0.66986383 6.59635120 - 18 O 8.0000 -0.06169203 7.72886859 5.79592494 - 19 O 8.0000 5.19401554 3.68232011 4.58008877 - 20 H 1.0000 4.78613740 7.48967799 2.57152210 - 21 H 1.0000 0.34618611 3.92151072 7.80449162 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.291 0.626 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.446 9.641 > - a= 6.677 b= 11.259 c= 9.735 - alpha= 86.667 beta= 92.260 gamma= 93.636 - omega= 728.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:49:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.626 > - a2=< -0.234 11.257 0.109 > - a3=< -1.274 0.446 9.641 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.259 c= 9.735 - alpha= 86.667 beta= 92.260 gamma= 93.636 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62549748 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089182491E+03 -0.31530E-09 0.38498E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089182491E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2226922392E+02 ( 0.46394E+00/electron) - hartree energy : 0.4552512602E+02 ( 0.94844E+00/electron) - exc-corr energy : -0.5265560579E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2010940513E+03 ( -0.95759E+01/ion) - - kinetic (planewave) : 0.1485530840E+03 ( 0.30949E+01/electron) - V_local (planewave) : -0.1451462721E+03 ( -0.30239E+01/electron) - V_nl (planewave) : -0.4100529941E+01 ( -0.85428E-01/electron) - V_Coul (planewave) : 0.9105025204E+02 ( 0.18969E+01/electron) - V_xc. (planewave) : -0.6808731009E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8500924834E+00 - - orbital energies: - 0.5996665E+00 ( 16.318eV) - 0.5882406E+00 ( 16.007eV) - 0.5818063E+00 ( 15.832eV) - 0.5525812E+00 ( 15.037eV) - 0.5482410E+00 ( 14.919eV) - 0.5342753E+00 ( 14.538eV) - 0.5166147E+00 ( 14.058eV) - 0.5034209E+00 ( 13.699eV) - 0.4871187E+00 ( 13.255eV) - 0.4805856E+00 ( 13.078eV) - 0.4620652E+00 ( 12.574eV) - 0.4571009E+00 ( 12.438eV) - 0.4507441E+00 ( 12.265eV) - 0.4425292E+00 ( 12.042eV) - 0.4331224E+00 ( 11.786eV) - 0.4280849E+00 ( 11.649eV) - 0.4079750E+00 ( 11.102eV) - 0.4048840E+00 ( 11.018eV) - 0.3825227E+00 ( 10.409eV) - 0.3526300E+00 ( 9.596eV) - 0.3408147E+00 ( 9.274eV) - 0.3343536E+00 ( 9.098eV) - 0.3271344E+00 ( 8.902eV) - 0.3099570E+00 ( 8.434eV) - 0.2968579E+00 ( 8.078eV) - 0.2965334E+00 ( 8.069eV) - 0.2809266E+00 ( 7.644eV) - 0.2708768E+00 ( 7.371eV) - 0.2515666E+00 ( 6.846eV) - 0.2314562E+00 ( 6.298eV) - 0.2045958E+00 ( 5.567eV) - 0.2022879E+00 ( 5.505eV) - 0.1704124E+00 ( 4.637eV) - 0.1697621E+00 ( 4.619eV) - 0.1655482E+00 ( 4.505eV) - 0.1281331E+00 ( 3.487eV) - -0.7675702E-01 ( -2.089eV) - -0.8568634E-01 ( -2.332eV) - -0.1347851E+00 ( -3.668eV) - -0.1481222E+00 ( -4.031eV) - -0.1599806E+00 ( -4.353eV) - -0.1845285E+00 ( -5.021eV) - -0.1886601E+00 ( -5.134eV) - -0.2344742E+00 ( -6.380eV) - -0.2517444E+00 ( -6.850eV) - -0.2858239E+00 ( -7.778eV) - -0.3042194E+00 ( -8.278eV) - -0.4060322E+00 ( -11.049eV) - - Total PSPW energy : -0.2089182491E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00043 0.00106 -0.00084 ) - 2 Si ( 0.00043 -0.00106 0.00084 ) - 3 Si ( 0.00251 -0.00244 -0.00806 ) - 4 Si ( -0.00251 0.00244 0.00806 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00824 0.00104 0.00161 ) - 7 Mg ( -0.00824 -0.00104 -0.00161 ) - 8 O ( 0.00598 0.00749 -0.01424 ) - 9 O ( -0.00598 -0.00749 0.01424 ) - 10 O ( 0.00934 0.02001 0.02362 ) - 11 O ( -0.00934 -0.02001 -0.02362 ) - 12 O ( -0.00332 -0.00399 0.03757 ) - 13 O ( 0.00332 0.00399 -0.03757 ) - 14 O ( -0.00870 0.00702 0.00944 ) - 15 O ( 0.00870 -0.00702 -0.00944 ) - 16 O ( -0.03095 0.02136 0.02027 ) - 17 O ( 0.03095 -0.02136 -0.02027 ) - 18 O ( 0.00404 -0.01807 0.00731 ) - 19 O ( -0.00404 0.01807 -0.00731 ) - 20 H ( -0.00037 0.00251 -0.00066 ) - 21 H ( 0.00037 -0.00251 0.00066 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.103651E+00 - |F|/nion = 0.493574E-02 - max|Fatom|= 0.427187E-01 ( 2.197eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03498 0.01141 -0.00591 ) - ( 0.01647 0.04358 -0.01295 ) - ( -0.00085 -0.01073 0.02408 ) - =================================================== - |S| = 0.66502E-01 - pressure = 0.342E-01 au - = 0.101E+02 Mbar - = 0.101E+04 GPa - = 0.993E+07 atm - - - dE/da = 0.03399 - dE/db = 0.04323 - dE/dc = 0.02403 - dE/dalpha = 0.13813 - dE/dbeta = 0.02898 - dE/dgamma = -0.12125 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223503E+00 - main loop : 0.566272E+01 - epilogue : 0.410728E-01 - total : 0.592729E+01 - cputime/step: 0.141568E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.360060E-01 0.900149E-02 - dot products : 0.335052E+00 0.837631E-01 - geodesic : 0.456672E-01 0.114168E-01 - ffm_dgemm : 0.140030E-01 0.350076E-02 - fmf_dgemm : 0.422122E-01 0.105531E-01 - m_diagonalize : 0.236893E-02 0.592232E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142131E-01 0.355327E-02 - local pseudopotentials : 0.517368E-02 0.129342E-02 - non-local pseudopotentials : 0.561359E+00 0.140340E+00 - hartree potentials : 0.639677E-03 0.159919E-03 - ion-ion interaction : 0.125506E+01 0.313766E+00 - structure factors : 0.332043E-01 0.830108E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.457435E-01 0.114359E-01 - queue fft : 0.183020E+00 0.457550E-01 - queue fft (serial) : 0.101093E+00 0.252733E-01 - queue fft (message passing): 0.675578E-01 0.168895E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:50:05 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 148 -208.91824911 -1.4D-04 0.36466 0.11918 0.00016 0.00074 10765.3 - ok ok - - Forcing step in negative mode 1 eval=-5.7D+00 grad= 1.5D-03 step=-9.0D-03 - Taking step in negative mode 2 eval=-3.0D-01 grad= 1.3D-02 step=-4.3D-02 - Taking step in negative mode 3 eval=-2.8D-01 grad= 1.8D-02 step=-6.5D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99906452284159 48.00000000000000 9.3547715841424406E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.332 0.618 > - a2=< -0.262 11.185 0.113 > - a3=< -1.272 0.503 9.580 > - reciprocal: b1=< 0.936 0.021 0.123 > - b2=< 0.031 0.563 -0.026 > - b3=< -0.061 -0.008 0.648 > - lattice: a= 6.675 b= 11.188 c= 9.678 - alpha= 86.267 beta= 92.388 gamma= 94.135 - omega= 718.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62946164 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088306297E+03 -0.11192E-02 0.18707E+00 - - 10 steepest descent iterations performed - 20 -0.2088326021E+03 -0.11233E-04 0.59533E-04 - 30 -0.2088326224E+03 -0.16597E-06 0.38657E-06 - 40 -0.2088326227E+03 -0.31861E-08 0.98326E-08 - 50 -0.2088326227E+03 -0.87503E-09 0.76774E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088326227E+03 ( -0.99444E+01/ion) - total orbital energy: 0.2297968728E+02 ( 0.47874E+00/electron) - hartree energy : 0.4481870295E+02 ( 0.93372E+00/electron) - exc-corr energy : -0.5277893761E+02 ( -0.10996E+01/electron) - ion-ion energy : -0.2024591266E+03 ( -0.96409E+01/ion) - - kinetic (planewave) : 0.1490510213E+03 ( 0.31052E+01/electron) - V_local (planewave) : -0.1433960451E+03 ( -0.29874E+01/electron) - V_nl (planewave) : -0.4068237606E+01 ( -0.84755E-01/electron) - V_Coul (planewave) : 0.8963740590E+02 ( 0.18674E+01/electron) - V_xc. (planewave) : -0.6824445715E+02 ( -0.14218E+01/electron) - Virial Coefficient : -0.8458267036E+00 - - orbital energies: - 0.6116062E+00 ( 16.643eV) - 0.5987584E+00 ( 16.293eV) - 0.5886102E+00 ( 16.017eV) - 0.5648189E+00 ( 15.370eV) - 0.5540391E+00 ( 15.076eV) - 0.5382684E+00 ( 14.647eV) - 0.5235995E+00 ( 14.248eV) - 0.5149899E+00 ( 14.014eV) - 0.5000359E+00 ( 13.607eV) - 0.4898930E+00 ( 13.331eV) - 0.4675371E+00 ( 12.722eV) - 0.4667849E+00 ( 12.702eV) - 0.4580550E+00 ( 12.464eV) - 0.4525999E+00 ( 12.316eV) - 0.4384501E+00 ( 11.931eV) - 0.4369324E+00 ( 11.890eV) - 0.4142362E+00 ( 11.272eV) - 0.4099572E+00 ( 11.156eV) - 0.3931564E+00 ( 10.698eV) - 0.3599492E+00 ( 9.795eV) - 0.3423964E+00 ( 9.317eV) - 0.3410057E+00 ( 9.279eV) - 0.3365123E+00 ( 9.157eV) - 0.3130991E+00 ( 8.520eV) - 0.3049061E+00 ( 8.297eV) - 0.3019146E+00 ( 8.216eV) - 0.2904783E+00 ( 7.904eV) - 0.2756853E+00 ( 7.502eV) - 0.2578523E+00 ( 7.017eV) - 0.2382959E+00 ( 6.484eV) - 0.2143072E+00 ( 5.832eV) - 0.2086032E+00 ( 5.676eV) - 0.1842369E+00 ( 5.013eV) - 0.1787678E+00 ( 4.865eV) - 0.1723644E+00 ( 4.690eV) - 0.1387059E+00 ( 3.774eV) - -0.6990227E-01 ( -1.902eV) - -0.8349312E-01 ( -2.272eV) - -0.1349642E+00 ( -3.673eV) - -0.1400648E+00 ( -3.811eV) - -0.1541583E+00 ( -4.195eV) - -0.1794971E+00 ( -4.884eV) - -0.1798031E+00 ( -4.893eV) - -0.2300731E+00 ( -6.261eV) - -0.2469955E+00 ( -6.721eV) - -0.2811060E+00 ( -7.649eV) - -0.2930429E+00 ( -7.974eV) - -0.3984651E+00 ( -10.843eV) - - Total PSPW energy : -0.2088326227E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316758E+01 - main loop : 0.161678E+02 - epilogue : 0.371661E-01 - total : 0.193726E+02 - cputime/step: 0.148329E+00 ( 109 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.133456E+00 0.122436E-02 - dot products : 0.312980E+01 0.287137E-01 - geodesic : 0.275083E+01 0.252370E-01 - ffm_dgemm : 0.693521E+00 0.636258E-02 - fmf_dgemm : 0.222178E+01 0.203833E-01 - m_diagonalize : 0.516043E-01 0.473434E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.389907E+00 0.357713E-02 - local pseudopotentials : 0.714064E-03 0.655104E-05 - non-local pseudopotentials : 0.391087E+01 0.358796E-01 - hartree potentials : 0.142384E-01 0.130627E-03 - ion-ion interaction : 0.149597E+01 0.137245E-01 - structure factors : 0.121770E+00 0.111716E-02 - phase factors : 0.526905E-04 0.483399E-06 - masking and packing : 0.549405E+00 0.504041E-02 - queue fft : 0.515044E+01 0.472517E-01 - queue fft (serial) : 0.280240E+01 0.257101E-01 - queue fft (message passing): 0.195177E+01 0.179062E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:50:25 2011 <<< - Line search: - step= 0.90 grad=-1.6D-02 hess= 1.2D-01 energy= -208.832623 mode=bracket - new step= 0.06 predicted energy= -208.918761 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.294 0.625 > - a2=< -0.236 11.251 0.110 > - a3=< -1.274 0.450 9.637 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.254 c= 9.731 - alpha= 86.638 beta= 92.269 gamma= 93.672 - omega= 728.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62577999 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089134000E+03 -0.10225E-02 0.15973E+00 - - 10 steepest descent iterations performed - 20 -0.2089152783E+03 -0.11280E-04 0.63973E-04 - 30 -0.2089153031E+03 -0.18770E-06 0.57039E-06 - 40 -0.2089153035E+03 -0.38774E-08 0.15241E-07 - 50 -0.2089153035E+03 -0.70978E-09 0.14763E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153035E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2231913082E+02 ( 0.46498E+00/electron) - hartree energy : 0.4547314797E+02 ( 0.94736E+00/electron) - exc-corr energy : -0.5266458485E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.2011954758E+03 ( -0.95807E+01/ion) - - kinetic (planewave) : 0.1485917527E+03 ( 0.30957E+01/electron) - V_local (planewave) : -0.1450204900E+03 ( -0.30213E+01/electron) - V_nl (planewave) : -0.4099653533E+01 ( -0.85409E-01/electron) - V_Coul (planewave) : 0.9094629595E+02 ( 0.18947E+01/electron) - V_xc. (planewave) : -0.6809877430E+02 ( -0.14187E+01/electron) - Virial Coefficient : -0.8497956285E+00 - - orbital energies: - 0.6004412E+00 ( 16.339eV) - 0.5889250E+00 ( 16.026eV) - 0.5821967E+00 ( 15.843eV) - 0.5533209E+00 ( 15.057eV) - 0.5486949E+00 ( 14.931eV) - 0.5345803E+00 ( 14.547eV) - 0.5172327E+00 ( 14.075eV) - 0.5041315E+00 ( 13.718eV) - 0.4878454E+00 ( 13.275eV) - 0.4811530E+00 ( 13.093eV) - 0.4622406E+00 ( 12.578eV) - 0.4577154E+00 ( 12.455eV) - 0.4513173E+00 ( 12.281eV) - 0.4431937E+00 ( 12.060eV) - 0.4333208E+00 ( 11.791eV) - 0.4288703E+00 ( 11.670eV) - 0.4084763E+00 ( 11.115eV) - 0.4054205E+00 ( 11.032eV) - 0.3832132E+00 ( 10.428eV) - 0.3530936E+00 ( 9.608eV) - 0.3408972E+00 ( 9.276eV) - 0.3350013E+00 ( 9.116eV) - 0.3278647E+00 ( 8.922eV) - 0.3101603E+00 ( 8.440eV) - 0.2972053E+00 ( 8.087eV) - 0.2970703E+00 ( 8.084eV) - 0.2816299E+00 ( 7.664eV) - 0.2712837E+00 ( 7.382eV) - 0.2519863E+00 ( 6.857eV) - 0.2318805E+00 ( 6.310eV) - 0.2049065E+00 ( 5.576eV) - 0.2031318E+00 ( 5.528eV) - 0.1713532E+00 ( 4.663eV) - 0.1700380E+00 ( 4.627eV) - 0.1664698E+00 ( 4.530eV) - 0.1289104E+00 ( 3.508eV) - -0.7623535E-01 ( -2.074eV) - -0.8549124E-01 ( -2.326eV) - -0.1348100E+00 ( -3.668eV) - -0.1475162E+00 ( -4.014eV) - -0.1595721E+00 ( -4.342eV) - -0.1841169E+00 ( -5.010eV) - -0.1880130E+00 ( -5.116eV) - -0.2341203E+00 ( -6.371eV) - -0.2513990E+00 ( -6.841eV) - -0.2854609E+00 ( -7.768eV) - -0.3034058E+00 ( -8.256eV) - -0.4054661E+00 ( -11.033eV) - - Total PSPW energy : -0.2089153035E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314568E+01 - main loop : 0.164178E+02 - epilogue : 0.402799E-01 - total : 0.196037E+02 - cputime/step: 0.147908E+00 ( 111 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.137106E+00 0.123519E-02 - dot products : 0.324284E+01 0.292148E-01 - geodesic : 0.279006E+01 0.251357E-01 - ffm_dgemm : 0.704969E+00 0.635107E-02 - fmf_dgemm : 0.221280E+01 0.199352E-01 - m_diagonalize : 0.529869E-01 0.477359E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.396145E+00 0.356888E-02 - local pseudopotentials : 0.682116E-03 0.614519E-05 - non-local pseudopotentials : 0.402256E+01 0.362392E-01 - hartree potentials : 0.145953E-01 0.131489E-03 - ion-ion interaction : 0.150923E+01 0.135967E-01 - structure factors : 0.124883E+00 0.112507E-02 - phase factors : 0.479221E-04 0.431731E-06 - masking and packing : 0.546113E+00 0.491993E-02 - queue fft : 0.516516E+01 0.465330E-01 - queue fft (serial) : 0.283688E+01 0.255575E-01 - queue fft (message passing): 0.192682E+01 0.173587E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:50:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.292 0.625 > - a2=< -0.235 11.255 0.109 > - a3=< -1.274 0.447 9.640 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.258 c= 9.734 - alpha= 86.660 beta= 92.262 gamma= 93.645 - omega= 728.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62556809 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089184950E+03 -0.38398E-05 0.54272E-03 - 20 -0.2089185021E+03 -0.60471E-07 0.26180E-06 - 30 -0.2089185022E+03 -0.10957E-08 0.25161E-08 - 40 -0.2089185022E+03 -0.82947E-09 0.39226E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:50:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089185022E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2228160325E+02 ( 0.46420E+00/electron) - hartree energy : 0.4551304351E+02 ( 0.94819E+00/electron) - exc-corr energy : -0.5265806874E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2011194595E+03 ( -0.95771E+01/ion) - - kinetic (planewave) : 0.1485659355E+03 ( 0.30951E+01/electron) - V_local (planewave) : -0.1451174096E+03 ( -0.30233E+01/electron) - V_nl (planewave) : -0.4102543321E+01 ( -0.85470E-01/electron) - V_Coul (planewave) : 0.9102608703E+02 ( 0.18964E+01/electron) - V_xc. (planewave) : -0.6809046633E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8500221253E+00 - - orbital energies: - 0.5998616E+00 ( 16.323eV) - 0.5884276E+00 ( 16.012eV) - 0.5819225E+00 ( 15.835eV) - 0.5527810E+00 ( 15.042eV) - 0.5483386E+00 ( 14.921eV) - 0.5343433E+00 ( 14.540eV) - 0.5167430E+00 ( 14.061eV) - 0.5036148E+00 ( 13.704eV) - 0.4873067E+00 ( 13.260eV) - 0.4807264E+00 ( 13.081eV) - 0.4621178E+00 ( 12.575eV) - 0.4572746E+00 ( 12.443eV) - 0.4508675E+00 ( 12.269eV) - 0.4426870E+00 ( 12.046eV) - 0.4331820E+00 ( 11.788eV) - 0.4282768E+00 ( 11.654eV) - 0.4080887E+00 ( 11.105eV) - 0.4049856E+00 ( 11.020eV) - 0.3827091E+00 ( 10.414eV) - 0.3527148E+00 ( 9.598eV) - 0.3408231E+00 ( 9.274eV) - 0.3345062E+00 ( 9.102eV) - 0.3272871E+00 ( 8.906eV) - 0.3100080E+00 ( 8.436eV) - 0.2969349E+00 ( 8.080eV) - 0.2966705E+00 ( 8.073eV) - 0.2810944E+00 ( 7.649eV) - 0.2709521E+00 ( 7.373eV) - 0.2516739E+00 ( 6.848eV) - 0.2315662E+00 ( 6.301eV) - 0.2046654E+00 ( 5.569eV) - 0.2024931E+00 ( 5.510eV) - 0.1706460E+00 ( 4.644eV) - 0.1698249E+00 ( 4.621eV) - 0.1657717E+00 ( 4.511eV) - 0.1283159E+00 ( 3.492eV) - -0.7661511E-01 ( -2.085eV) - -0.8562121E-01 ( -2.330eV) - -0.1347833E+00 ( -3.668eV) - -0.1479609E+00 ( -4.026eV) - -0.1598646E+00 ( -4.350eV) - -0.1844169E+00 ( -5.018eV) - -0.1884931E+00 ( -5.129eV) - -0.2343761E+00 ( -6.378eV) - -0.2516463E+00 ( -6.848eV) - -0.2857276E+00 ( -7.775eV) - -0.3040093E+00 ( -8.273eV) - -0.4058866E+00 ( -11.045eV) - - Total PSPW energy : -0.2089185022E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310824E+01 - main loop : 0.113342E+02 - epilogue : 0.407960E-01 - total : 0.144832E+02 - cputime/step: 0.157419E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.894051E-01 0.124174E-02 - dot products : 0.208890E+01 0.290125E-01 - geodesic : 0.213510E+01 0.296542E-01 - ffm_dgemm : 0.402917E+00 0.559606E-02 - fmf_dgemm : 0.162635E+01 0.225882E-01 - m_diagonalize : 0.375459E-01 0.521471E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258569E+00 0.359124E-02 - local pseudopotentials : 0.620127E-03 0.861287E-05 - non-local pseudopotentials : 0.267890E+01 0.372069E-01 - hartree potentials : 0.996208E-02 0.138362E-03 - ion-ion interaction : 0.120708E+01 0.167650E-01 - structure factors : 0.895545E-01 0.124381E-02 - phase factors : 0.588894E-04 0.817908E-06 - masking and packing : 0.375345E+00 0.521313E-02 - queue fft : 0.343001E+01 0.476391E-01 - queue fft (serial) : 0.186313E+01 0.258769E-01 - queue fft (message passing): 0.131149E+01 0.182152E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:50:59 2011 <<< -warning: line search wanted E= -208.918761 found E= -208.915304 Backtracked to alpha= 0.02 - - -------- - Step 149 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15323532 5.18377754 3.35590006 - 2 Si 14.0000 3.97858378 6.22641655 7.01896183 - 3 Si 14.0000 1.02114322 10.11925090 4.29778049 - 4 Si 14.0000 4.11067588 1.29094319 6.07708140 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67292968 8.25995209 8.85678116 - 7 Mg 12.0000 4.45888942 3.15024200 1.51808073 - 8 O 8.0000 0.47765775 8.51645985 1.83429192 - 9 O 8.0000 4.65416135 2.89373424 8.54056997 - 10 O 8.0000 3.41730889 7.04556977 4.05554771 - 11 O 8.0000 1.71451022 4.36462432 6.31931417 - 12 O 8.0000 1.55225242 4.61367829 0.52571576 - 13 O 8.0000 3.57956668 6.79651580 9.84914613 - 14 O 8.0000 1.78528523 1.46831725 2.53027968 - 15 O 8.0000 3.34653387 9.94187684 7.84458221 - 16 O 8.0000 4.56665124 10.74038244 3.77958824 - 17 O 8.0000 0.56516786 0.66981165 6.59527365 - 18 O 8.0000 -0.06121353 7.72856915 5.79532535 - 19 O 8.0000 5.19303263 3.68162494 4.57953654 - 20 H 1.0000 4.78569023 7.48743831 2.56875442 - 21 H 1.0000 0.34612887 3.92275578 7.80610746 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.292 0.625 > - a2=< -0.235 11.255 0.109 > - a3=< -1.274 0.447 9.640 > - a= 6.677 b= 11.258 c= 9.734 - alpha= 86.660 beta= 92.262 gamma= 93.645 - omega= 728.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:50:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.292 0.625 > - a2=< -0.235 11.255 0.109 > - a3=< -1.274 0.447 9.640 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.258 c= 9.734 - alpha= 86.660 beta= 92.262 gamma= 93.645 - omega= 728.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62556809 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:50:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089185022E+03 -0.29635E-09 0.34982E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089185022E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2228160388E+02 ( 0.46420E+00/electron) - hartree energy : 0.4551304419E+02 ( 0.94819E+00/electron) - exc-corr energy : -0.5265806886E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2011194595E+03 ( -0.95771E+01/ion) - - kinetic (planewave) : 0.1485659370E+03 ( 0.30951E+01/electron) - V_local (planewave) : -0.1451174112E+03 ( -0.30233E+01/electron) - V_nl (planewave) : -0.4102543782E+01 ( -0.85470E-01/electron) - V_Coul (planewave) : 0.9102608838E+02 ( 0.18964E+01/electron) - V_xc. (planewave) : -0.6809046650E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8500221226E+00 - - orbital energies: - 0.5998616E+00 ( 16.323eV) - 0.5884276E+00 ( 16.012eV) - 0.5819225E+00 ( 15.835eV) - 0.5527810E+00 ( 15.042eV) - 0.5483386E+00 ( 14.921eV) - 0.5343433E+00 ( 14.540eV) - 0.5167430E+00 ( 14.061eV) - 0.5036148E+00 ( 13.704eV) - 0.4873067E+00 ( 13.260eV) - 0.4807264E+00 ( 13.081eV) - 0.4621178E+00 ( 12.575eV) - 0.4572746E+00 ( 12.443eV) - 0.4508675E+00 ( 12.269eV) - 0.4426870E+00 ( 12.046eV) - 0.4331820E+00 ( 11.788eV) - 0.4282769E+00 ( 11.654eV) - 0.4080887E+00 ( 11.105eV) - 0.4049856E+00 ( 11.020eV) - 0.3827091E+00 ( 10.414eV) - 0.3527148E+00 ( 9.598eV) - 0.3408230E+00 ( 9.274eV) - 0.3345062E+00 ( 9.102eV) - 0.3272871E+00 ( 8.906eV) - 0.3100080E+00 ( 8.436eV) - 0.2969349E+00 ( 8.080eV) - 0.2966705E+00 ( 8.073eV) - 0.2810944E+00 ( 7.649eV) - 0.2709520E+00 ( 7.373eV) - 0.2516739E+00 ( 6.848eV) - 0.2315662E+00 ( 6.301eV) - 0.2046654E+00 ( 5.569eV) - 0.2024931E+00 ( 5.510eV) - 0.1706460E+00 ( 4.644eV) - 0.1698249E+00 ( 4.621eV) - 0.1657717E+00 ( 4.511eV) - 0.1283159E+00 ( 3.492eV) - -0.7661511E-01 ( -2.085eV) - -0.8562120E-01 ( -2.330eV) - -0.1347833E+00 ( -3.668eV) - -0.1479609E+00 ( -4.026eV) - -0.1598646E+00 ( -4.350eV) - -0.1844169E+00 ( -5.018eV) - -0.1884931E+00 ( -5.129eV) - -0.2343761E+00 ( -6.378eV) - -0.2516463E+00 ( -6.848eV) - -0.2857276E+00 ( -7.775eV) - -0.3040093E+00 ( -8.273eV) - -0.4058866E+00 ( -11.045eV) - - Total PSPW energy : -0.2089185022E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00059 0.00095 -0.00078 ) - 2 Si ( 0.00059 -0.00095 0.00078 ) - 3 Si ( 0.00259 -0.00235 -0.00811 ) - 4 Si ( -0.00259 0.00235 0.00811 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00835 0.00099 0.00158 ) - 7 Mg ( -0.00835 -0.00099 -0.00158 ) - 8 O ( 0.00593 0.00735 -0.01425 ) - 9 O ( -0.00593 -0.00735 0.01425 ) - 10 O ( 0.00948 0.02006 0.02382 ) - 11 O ( -0.00948 -0.02006 -0.02382 ) - 12 O ( -0.00325 -0.00411 0.03739 ) - 13 O ( 0.00325 0.00411 -0.03739 ) - 14 O ( -0.00859 0.00646 0.00977 ) - 15 O ( 0.00859 -0.00646 -0.00977 ) - 16 O ( -0.03095 0.02115 0.02004 ) - 17 O ( 0.03095 -0.02115 -0.02004 ) - 18 O ( 0.00385 -0.01825 0.00710 ) - 19 O ( -0.00385 0.01825 -0.00710 ) - 20 H ( -0.00040 0.00255 -0.00063 ) - 21 H ( 0.00040 -0.00255 0.00063 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.103477E+00 - |F|/nion = 0.492746E-02 - max|Fatom|= 0.425078E-01 ( 2.186eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03483 0.01126 -0.00597 ) - ( 0.01621 0.04283 -0.01277 ) - ( -0.00114 -0.01057 0.02308 ) - =================================================== - |S| = 0.65435E-01 - pressure = 0.336E-01 au - = 0.988E+01 Mbar - = 0.988E+03 GPa - = 0.975E+07 atm - - - dE/da = 0.03383 - dE/db = 0.04248 - dE/dc = 0.02305 - dE/dalpha = 0.13610 - dE/dbeta = 0.03081 - dE/dgamma = -0.11962 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.226840E+00 - main loop : 0.562774E+01 - epilogue : 0.367832E-01 - total : 0.589137E+01 - cputime/step: 0.140694E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.352700E-01 0.881749E-02 - dot products : 0.336175E+00 0.840439E-01 - geodesic : 0.471971E-01 0.117993E-01 - ffm_dgemm : 0.150168E-01 0.375420E-02 - fmf_dgemm : 0.446894E-01 0.111724E-01 - m_diagonalize : 0.244808E-02 0.612020E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.144260E-01 0.360650E-02 - local pseudopotentials : 0.454473E-02 0.113618E-02 - non-local pseudopotentials : 0.533894E+00 0.133474E+00 - hartree potentials : 0.549316E-03 0.137329E-03 - ion-ion interaction : 0.125850E+01 0.314625E+00 - structure factors : 0.325668E-01 0.814170E-02 - phase factors : 0.607967E-04 0.151992E-04 - masking and packing : 0.508173E-01 0.127043E-01 - queue fft : 0.196325E+00 0.490813E-01 - queue fft (serial) : 0.105070E+00 0.262675E-01 - queue fft (message passing): 0.772815E-01 0.193204E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:51:05 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 149 -208.91850219 -2.5D-04 0.36271 0.11887 0.00027 0.00129 10824.7 - ok ok - - Forcing step in negative mode 1 eval=-5.9D+00 grad=-3.4D-03 step= 9.0D-03 - Taking step in negative mode 2 eval=-2.9D-01 grad= 1.4D-02 step=-4.8D-02 - Limiting step in negative mode 3 eval=-1.1D-01 grad= 1.8D-02 step=-9.0D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99852668422120 47.99999999999999 1.4733157788029416E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.342 0.634 > - a2=< -0.266 11.170 0.114 > - a3=< -1.271 0.511 9.547 > - reciprocal: b1=< 0.936 0.021 0.124 > - b2=< 0.031 0.564 -0.026 > - b3=< -0.063 -0.008 0.650 > - lattice: a= 6.677 b= 11.173 c= 9.645 - alpha= 86.204 beta= 92.282 gamma= 94.234 - omega= 715.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1637 waves 1637 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1637 waves 1637 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.63071625 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087940110E+03 -0.12811E-02 0.21754E+00 - - 10 steepest descent iterations performed - 20 -0.2087962585E+03 -0.12397E-04 0.67459E-04 - 30 -0.2087962804E+03 -0.17309E-06 0.41949E-06 - 40 -0.2087962808E+03 -0.32421E-08 0.98271E-08 - 50 -0.2087962808E+03 -0.88694E-09 0.78210E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087962808E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2320848239E+02 ( 0.48351E+00/electron) - hartree energy : 0.4467076426E+02 ( 0.93064E+00/electron) - exc-corr energy : -0.5282243457E+02 ( -0.11005E+01/electron) - ion-ion energy : -0.2028117408E+03 ( -0.96577E+01/ion) - - kinetic (planewave) : 0.1492132506E+03 ( 0.31086E+01/electron) - V_local (planewave) : -0.1429965267E+03 ( -0.29791E+01/electron) - V_nl (planewave) : -0.4049593644E+01 ( -0.84367E-01/electron) - V_Coul (planewave) : 0.8934152852E+02 ( 0.18613E+01/electron) - V_xc. (planewave) : -0.6830017642E+02 ( -0.14229E+01/electron) - Virial Coefficient : -0.8444609826E+00 - - orbital energies: - 0.6151357E+00 ( 16.739eV) - 0.6021850E+00 ( 16.386eV) - 0.5921143E+00 ( 16.112eV) - 0.5682275E+00 ( 15.462eV) - 0.5566757E+00 ( 15.148eV) - 0.5400551E+00 ( 14.696eV) - 0.5264480E+00 ( 14.325eV) - 0.5186758E+00 ( 14.114eV) - 0.5041483E+00 ( 13.719eV) - 0.4934758E+00 ( 13.428eV) - 0.4707301E+00 ( 12.809eV) - 0.4687183E+00 ( 12.755eV) - 0.4616281E+00 ( 12.562eV) - 0.4557795E+00 ( 12.402eV) - 0.4416301E+00 ( 12.017eV) - 0.4390206E+00 ( 11.946eV) - 0.4164633E+00 ( 11.333eV) - 0.4124821E+00 ( 11.224eV) - 0.3961033E+00 ( 10.779eV) - 0.3621240E+00 ( 9.854eV) - 0.3443606E+00 ( 9.371eV) - 0.3427791E+00 ( 9.328eV) - 0.3393784E+00 ( 9.235eV) - 0.3146344E+00 ( 8.562eV) - 0.3079716E+00 ( 8.380eV) - 0.3039483E+00 ( 8.271eV) - 0.2927523E+00 ( 7.966eV) - 0.2777139E+00 ( 7.557eV) - 0.2596019E+00 ( 7.064eV) - 0.2401170E+00 ( 6.534eV) - 0.2174830E+00 ( 5.918eV) - 0.2099424E+00 ( 5.713eV) - 0.1865899E+00 ( 5.077eV) - 0.1807039E+00 ( 4.917eV) - 0.1740257E+00 ( 4.736eV) - 0.1400619E+00 ( 3.811eV) - -0.6798267E-01 ( -1.850eV) - -0.8103400E-01 ( -2.205eV) - -0.1335696E+00 ( -3.635eV) - -0.1375507E+00 ( -3.743eV) - -0.1526052E+00 ( -4.153eV) - -0.1776753E+00 ( -4.835eV) - -0.1777266E+00 ( -4.836eV) - -0.2281931E+00 ( -6.209eV) - -0.2450594E+00 ( -6.668eV) - -0.2795891E+00 ( -7.608eV) - -0.2912995E+00 ( -7.927eV) - -0.3973588E+00 ( -10.813eV) - - Total PSPW energy : -0.2087962808E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311656E+01 - main loop : 0.162660E+02 - epilogue : 0.370030E-01 - total : 0.194196E+02 - cputime/step: 0.147873E+00 ( 110 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.135576E+00 0.123251E-02 - dot products : 0.312221E+01 0.283837E-01 - geodesic : 0.274818E+01 0.249834E-01 - ffm_dgemm : 0.680258E+00 0.618417E-02 - fmf_dgemm : 0.222080E+01 0.201890E-01 - m_diagonalize : 0.518146E-01 0.471041E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.396588E+00 0.360534E-02 - local pseudopotentials : 0.631094E-03 0.573722E-05 - non-local pseudopotentials : 0.393399E+01 0.357635E-01 - hartree potentials : 0.139720E-01 0.127019E-03 - ion-ion interaction : 0.149715E+01 0.136104E-01 - structure factors : 0.120140E+00 0.109218E-02 - phase factors : 0.579357E-04 0.526688E-06 - masking and packing : 0.552100E+00 0.501909E-02 - queue fft : 0.518801E+01 0.471637E-01 - queue fft (serial) : 0.281661E+01 0.256056E-01 - queue fft (message passing): 0.197604E+01 0.179640E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:51:24 2011 <<< - Line search: - step= 1.00 grad=-1.6D-02 hess= 1.4D-01 energy= -208.796281 mode=bracket - new step= 0.06 predicted energy= -208.918992 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.295 0.626 > - a2=< -0.237 11.250 0.110 > - a3=< -1.274 0.451 9.634 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.253 c= 9.729 - alpha= 86.633 beta= 92.263 gamma= 93.680 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62587316 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089132700E+03 -0.12076E-02 0.19019E+00 - - 10 steepest descent iterations performed - 20 -0.2089154872E+03 -0.13198E-04 0.76088E-04 - 30 -0.2089155161E+03 -0.21773E-06 0.66043E-06 - 40 -0.2089155166E+03 -0.45887E-08 0.17771E-07 - 50 -0.2089155167E+03 -0.92128E-09 0.17475E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089155167E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2233540234E+02 ( 0.46532E+00/electron) - hartree energy : 0.4546253751E+02 ( 0.94714E+00/electron) - exc-corr energy : -0.5266814298E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2012235922E+03 ( -0.95821E+01/ion) - - kinetic (planewave) : 0.1486102814E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1449936520E+03 ( -0.30207E+01/electron) - V_nl (planewave) : -0.4102948396E+01 ( -0.85478E-01/electron) - V_Coul (planewave) : 0.9092507501E+02 ( 0.18943E+01/electron) - V_xc. (planewave) : -0.6810335368E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8497048648E+00 - - orbital energies: - 0.6006848E+00 ( 16.346eV) - 0.5891690E+00 ( 16.032eV) - 0.5824019E+00 ( 15.848eV) - 0.5535828E+00 ( 15.064eV) - 0.5488711E+00 ( 14.936eV) - 0.5347204E+00 ( 14.551eV) - 0.5174253E+00 ( 14.080eV) - 0.5043845E+00 ( 13.725eV) - 0.4880768E+00 ( 13.281eV) - 0.4813642E+00 ( 13.099eV) - 0.4623545E+00 ( 12.581eV) - 0.4579385E+00 ( 12.461eV) - 0.4515373E+00 ( 12.287eV) - 0.4434004E+00 ( 12.066eV) - 0.4334403E+00 ( 11.795eV) - 0.4290902E+00 ( 11.676eV) - 0.4086276E+00 ( 11.119eV) - 0.4055843E+00 ( 11.037eV) - 0.3834272E+00 ( 10.434eV) - 0.3532189E+00 ( 9.612eV) - 0.3410127E+00 ( 9.280eV) - 0.3351558E+00 ( 9.120eV) - 0.3280587E+00 ( 8.927eV) - 0.3102611E+00 ( 8.443eV) - 0.2973242E+00 ( 8.091eV) - 0.2972672E+00 ( 8.089eV) - 0.2818021E+00 ( 7.668eV) - 0.2714081E+00 ( 7.385eV) - 0.2521129E+00 ( 6.860eV) - 0.2320019E+00 ( 6.313eV) - 0.2049944E+00 ( 5.578eV) - 0.2033450E+00 ( 5.533eV) - 0.1715400E+00 ( 4.668eV) - 0.1701571E+00 ( 4.630eV) - 0.1666509E+00 ( 4.535eV) - 0.1290420E+00 ( 3.511eV) - -0.7606404E-01 ( -2.070eV) - -0.8531258E-01 ( -2.321eV) - -0.1347208E+00 ( -3.666eV) - -0.1473043E+00 ( -4.008eV) - -0.1594300E+00 ( -4.338eV) - -0.1839544E+00 ( -5.006eV) - -0.1878279E+00 ( -5.111eV) - -0.2339631E+00 ( -6.367eV) - -0.2512467E+00 ( -6.837eV) - -0.2853350E+00 ( -7.764eV) - -0.3032295E+00 ( -8.251eV) - -0.4053446E+00 ( -11.030eV) - - Total PSPW energy : -0.2089155167E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310962E+01 - main loop : 0.166095E+02 - epilogue : 0.362160E-01 - total : 0.197553E+02 - cputime/step: 0.146987E+00 ( 113 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.138501E+00 0.122567E-02 - dot products : 0.327736E+01 0.290032E-01 - geodesic : 0.283569E+01 0.250946E-01 - ffm_dgemm : 0.704843E+00 0.623755E-02 - fmf_dgemm : 0.223530E+01 0.197814E-01 - m_diagonalize : 0.532219E-01 0.470991E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.403522E+00 0.357099E-02 - local pseudopotentials : 0.553846E-03 0.490130E-05 - non-local pseudopotentials : 0.406837E+01 0.360033E-01 - hartree potentials : 0.147612E-01 0.130630E-03 - ion-ion interaction : 0.149571E+01 0.132364E-01 - structure factors : 0.125502E+00 0.111064E-02 - phase factors : 0.581741E-04 0.514815E-06 - masking and packing : 0.551441E+00 0.488001E-02 - queue fft : 0.525329E+01 0.464893E-01 - queue fft (serial) : 0.288457E+01 0.255272E-01 - queue fft (message passing): 0.195798E+01 0.173273E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:51:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.626 > - a2=< -0.235 11.254 0.110 > - a3=< -1.274 0.448 9.639 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.733 - alpha= 86.653 beta= 92.262 gamma= 93.654 - omega= 728.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62564435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:51:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089148077E+03 -0.25633E-05 0.42909E-03 - 20 -0.2089148124E+03 -0.40694E-07 0.17215E-06 - 30 -0.2089148125E+03 -0.71067E-09 0.15189E-08 - 40 -0.2089148125E+03 -0.47292E-09 0.28580E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:51:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089148125E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2229530392E+02 ( 0.46449E+00/electron) - hartree energy : 0.4549746121E+02 ( 0.94786E+00/electron) - exc-corr energy : -0.5265991251E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011455339E+03 ( -0.95784E+01/ion) - - kinetic (planewave) : 0.1485673391E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1450782433E+03 ( -0.30225E+01/electron) - V_nl (planewave) : -0.4095923091E+01 ( -0.85332E-01/electron) - V_Coul (planewave) : 0.9099492241E+02 ( 0.18957E+01/electron) - V_xc. (planewave) : -0.6809279124E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8499313237E+00 - - orbital energies: - 0.6000641E+00 ( 16.329eV) - 0.5885621E+00 ( 16.016eV) - 0.5819866E+00 ( 15.837eV) - 0.5529308E+00 ( 15.046eV) - 0.5485186E+00 ( 14.926eV) - 0.5344665E+00 ( 14.544eV) - 0.5169926E+00 ( 14.068eV) - 0.5037593E+00 ( 13.708eV) - 0.4874776E+00 ( 13.265eV) - 0.4808878E+00 ( 13.086eV) - 0.4621456E+00 ( 12.576eV) - 0.4573792E+00 ( 12.446eV) - 0.4510982E+00 ( 12.275eV) - 0.4428866E+00 ( 12.052eV) - 0.4332163E+00 ( 11.789eV) - 0.4284956E+00 ( 11.660eV) - 0.4082594E+00 ( 11.109eV) - 0.4052354E+00 ( 11.027eV) - 0.3828470E+00 ( 10.418eV) - 0.3529283E+00 ( 9.604eV) - 0.3409077E+00 ( 9.277eV) - 0.3347012E+00 ( 9.108eV) - 0.3275673E+00 ( 8.914eV) - 0.3100714E+00 ( 8.438eV) - 0.2970614E+00 ( 8.084eV) - 0.2968095E+00 ( 8.077eV) - 0.2812947E+00 ( 7.654eV) - 0.2711449E+00 ( 7.378eV) - 0.2517764E+00 ( 6.851eV) - 0.2316621E+00 ( 6.304eV) - 0.2047714E+00 ( 5.572eV) - 0.2027210E+00 ( 5.516eV) - 0.1708731E+00 ( 4.650eV) - 0.1699220E+00 ( 4.624eV) - 0.1660164E+00 ( 4.518eV) - 0.1285310E+00 ( 3.498eV) - -0.7651134E-01 ( -2.082eV) - -0.8559087E-01 ( -2.329eV) - -0.1347924E+00 ( -3.668eV) - -0.1478269E+00 ( -4.023eV) - -0.1597981E+00 ( -4.348eV) - -0.1843259E+00 ( -5.016eV) - -0.1883437E+00 ( -5.125eV) - -0.2343013E+00 ( -6.376eV) - -0.2515820E+00 ( -6.846eV) - -0.2856459E+00 ( -7.773eV) - -0.3038350E+00 ( -8.268eV) - -0.4057636E+00 ( -11.041eV) - - Total PSPW energy : -0.2089148125E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311337E+01 - main loop : 0.108346E+02 - epilogue : 0.363841E-01 - total : 0.139844E+02 - cputime/step: 0.152600E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.913341E-01 0.128640E-02 - dot products : 0.194788E+01 0.274350E-01 - geodesic : 0.191752E+01 0.270073E-01 - ffm_dgemm : 0.413670E+00 0.582634E-02 - fmf_dgemm : 0.156519E+01 0.220450E-01 - m_diagonalize : 0.381398E-01 0.537181E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255018E+00 0.359180E-02 - local pseudopotentials : 0.563860E-03 0.794169E-05 - non-local pseudopotentials : 0.250611E+01 0.352973E-01 - hartree potentials : 0.957990E-02 0.134928E-03 - ion-ion interaction : 0.120229E+01 0.169337E-01 - structure factors : 0.883901E-01 0.124493E-02 - phase factors : 0.581741E-04 0.819354E-06 - masking and packing : 0.384863E+00 0.542060E-02 - queue fft : 0.339202E+01 0.477749E-01 - queue fft (serial) : 0.183642E+01 0.258651E-01 - queue fft (message passing): 0.129918E+01 0.182984E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:51:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:51:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.291 0.625 > - a2=< -0.235 11.257 0.109 > - a3=< -1.274 0.446 9.641 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.259 c= 9.735 - alpha= 86.666 beta= 92.262 gamma= 93.636 - omega= 728.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62549184 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089182522E+03 -0.14460E-05 0.19644E-03 - 20 -0.2089182549E+03 -0.22686E-07 0.10023E-06 - 30 -0.2089182549E+03 -0.91424E-09 0.91582E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089182549E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2226825646E+02 ( 0.46392E+00/electron) - hartree energy : 0.4552477659E+02 ( 0.94843E+00/electron) - exc-corr energy : -0.5265533411E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2010933577E+03 ( -0.95759E+01/ion) - - kinetic (planewave) : 0.1485516778E+03 ( 0.30948E+01/electron) - V_local (planewave) : -0.1451458075E+03 ( -0.30239E+01/electron) - V_nl (planewave) : -0.4100209957E+01 ( -0.85421E-01/electron) - V_Coul (planewave) : 0.9104955318E+02 ( 0.18969E+01/electron) - V_xc. (planewave) : -0.6808695702E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8500975769E+00 - - orbital energies: - 0.5996544E+00 ( 16.318eV) - 0.5882266E+00 ( 16.007eV) - 0.5817839E+00 ( 15.831eV) - 0.5525661E+00 ( 15.036eV) - 0.5482215E+00 ( 14.918eV) - 0.5342571E+00 ( 14.538eV) - 0.5165987E+00 ( 14.057eV) - 0.5034061E+00 ( 13.698eV) - 0.4871081E+00 ( 13.255eV) - 0.4805682E+00 ( 13.077eV) - 0.4620502E+00 ( 12.573eV) - 0.4570886E+00 ( 12.438eV) - 0.4507199E+00 ( 12.265eV) - 0.4425173E+00 ( 12.042eV) - 0.4331075E+00 ( 11.786eV) - 0.4280778E+00 ( 11.649eV) - 0.4079656E+00 ( 11.101eV) - 0.4048682E+00 ( 11.017eV) - 0.3825158E+00 ( 10.409eV) - 0.3526204E+00 ( 9.595eV) - 0.3407878E+00 ( 9.273eV) - 0.3343528E+00 ( 9.098eV) - 0.3271242E+00 ( 8.902eV) - 0.3099444E+00 ( 8.434eV) - 0.2968477E+00 ( 8.078eV) - 0.2965187E+00 ( 8.069eV) - 0.2809255E+00 ( 7.644eV) - 0.2708644E+00 ( 7.371eV) - 0.2515618E+00 ( 6.845eV) - 0.2314535E+00 ( 6.298eV) - 0.2045913E+00 ( 5.567eV) - 0.2022862E+00 ( 5.505eV) - 0.1704242E+00 ( 4.638eV) - 0.1697482E+00 ( 4.619eV) - 0.1655586E+00 ( 4.505eV) - 0.1281460E+00 ( 3.487eV) - -0.7676440E-01 ( -2.089eV) - -0.8571484E-01 ( -2.332eV) - -0.1348069E+00 ( -3.668eV) - -0.1481347E+00 ( -4.031eV) - -0.1599871E+00 ( -4.354eV) - -0.1845414E+00 ( -5.022eV) - -0.1886645E+00 ( -5.134eV) - -0.2344890E+00 ( -6.381eV) - -0.2517579E+00 ( -6.851eV) - -0.2858313E+00 ( -7.778eV) - -0.3042109E+00 ( -8.278eV) - -0.4060262E+00 ( -11.049eV) - - Total PSPW energy : -0.2089182549E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310822E+01 - main loop : 0.968352E+01 - epilogue : 0.406771E-01 - total : 0.128324E+02 - cputime/step: 0.156186E+00 ( 62 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.760689E-01 0.122692E-02 - dot products : 0.183169E+01 0.295434E-01 - geodesic : 0.185997E+01 0.299994E-01 - ffm_dgemm : 0.354871E+00 0.572373E-02 - fmf_dgemm : 0.144111E+01 0.232437E-01 - m_diagonalize : 0.332890E-01 0.536919E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.221547E+00 0.357334E-02 - local pseudopotentials : 0.739098E-03 0.119209E-04 - non-local pseudopotentials : 0.235257E+01 0.379446E-01 - hartree potentials : 0.906253E-02 0.146170E-03 - ion-ion interaction : 0.900866E+00 0.145301E-01 - structure factors : 0.734150E-01 0.118411E-02 - phase factors : 0.588894E-04 0.949829E-06 - masking and packing : 0.307995E+00 0.496767E-02 - queue fft : 0.289961E+01 0.467678E-01 - queue fft (serial) : 0.158895E+01 0.256282E-01 - queue fft (message passing): 0.108838E+01 0.175545E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:52:11 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992130615864 48.00000000000001 7.8693841359722683E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.626 > - a2=< -0.235 11.254 0.110 > - a3=< -1.274 0.448 9.639 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.733 - alpha= 86.653 beta= 92.262 gamma= 93.654 - omega= 728.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62564435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089148550E+03 -0.10877E-05 0.17231E-03 - 20 -0.2089148569E+03 -0.16236E-07 0.74950E-07 - 30 -0.2089148570E+03 -0.96169E-09 0.57819E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089148570E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2229561996E+02 ( 0.46449E+00/electron) - hartree energy : 0.4549981274E+02 ( 0.94791E+00/electron) - exc-corr energy : -0.5265992507E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011435589E+03 ( -0.95783E+01/ion) - - kinetic (planewave) : 0.1485675616E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1450825889E+03 ( -0.30226E+01/electron) - V_nl (planewave) : -0.4096158445E+01 ( -0.85337E-01/electron) - V_Coul (planewave) : 0.9099962549E+02 ( 0.18958E+01/electron) - V_xc. (planewave) : -0.6809281978E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8499294212E+00 - - orbital energies: - 0.6000173E+00 ( 16.327eV) - 0.5885778E+00 ( 16.016eV) - 0.5819821E+00 ( 15.837eV) - 0.5529250E+00 ( 15.046eV) - 0.5485338E+00 ( 14.926eV) - 0.5344737E+00 ( 14.544eV) - 0.5170093E+00 ( 14.069eV) - 0.5038133E+00 ( 13.710eV) - 0.4874639E+00 ( 13.265eV) - 0.4808675E+00 ( 13.085eV) - 0.4621323E+00 ( 12.575eV) - 0.4574018E+00 ( 12.447eV) - 0.4511264E+00 ( 12.276eV) - 0.4429279E+00 ( 12.053eV) - 0.4331898E+00 ( 11.788eV) - 0.4284529E+00 ( 11.659eV) - 0.4082493E+00 ( 11.109eV) - 0.4052418E+00 ( 11.027eV) - 0.3828461E+00 ( 10.418eV) - 0.3529472E+00 ( 9.604eV) - 0.3409238E+00 ( 9.277eV) - 0.3347006E+00 ( 9.108eV) - 0.3275274E+00 ( 8.913eV) - 0.3100946E+00 ( 8.438eV) - 0.2970802E+00 ( 8.084eV) - 0.2968032E+00 ( 8.076eV) - 0.2813025E+00 ( 7.655eV) - 0.2711664E+00 ( 7.379eV) - 0.2517623E+00 ( 6.851eV) - 0.2316662E+00 ( 6.304eV) - 0.2047761E+00 ( 5.572eV) - 0.2027199E+00 ( 5.516eV) - 0.1708989E+00 ( 4.650eV) - 0.1699064E+00 ( 4.623eV) - 0.1660129E+00 ( 4.517eV) - 0.1285509E+00 ( 3.498eV) - -0.7652889E-01 ( -2.082eV) - -0.8554153E-01 ( -2.328eV) - -0.1347942E+00 ( -3.668eV) - -0.1478502E+00 ( -4.023eV) - -0.1598347E+00 ( -4.349eV) - -0.1842771E+00 ( -5.014eV) - -0.1883279E+00 ( -5.125eV) - -0.2343326E+00 ( -6.377eV) - -0.2515519E+00 ( -6.845eV) - -0.2856227E+00 ( -7.772eV) - -0.3038417E+00 ( -8.268eV) - -0.4057580E+00 ( -11.041eV) - - Total PSPW energy : -0.2089148570E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.316046E+01 - main loop : 0.945437E+01 - epilogue : 0.365870E-01 - total : 0.126514E+02 - cputime/step: 0.150069E+00 ( 63 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.775230E-01 0.123052E-02 - dot products : 0.182961E+01 0.290414E-01 - geodesic : 0.164545E+01 0.261183E-01 - ffm_dgemm : 0.342223E+00 0.543211E-02 - fmf_dgemm : 0.131523E+01 0.208767E-01 - m_diagonalize : 0.321674E-01 0.510594E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.224597E+00 0.356504E-02 - local pseudopotentials : 0.602007E-03 0.955567E-05 - non-local pseudopotentials : 0.235879E+01 0.374412E-01 - hartree potentials : 0.909567E-02 0.144376E-03 - ion-ion interaction : 0.895374E+00 0.142123E-01 - structure factors : 0.744412E-01 0.118161E-02 - phase factors : 0.579357E-04 0.919615E-06 - masking and packing : 0.303900E+00 0.482382E-02 - queue fft : 0.291020E+01 0.461937E-01 - queue fft (serial) : 0.160288E+01 0.254425E-01 - queue fft (message passing): 0.107655E+01 0.170882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:52:23 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:23 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.626 > - a2=< -0.235 11.254 0.110 > - a3=< -1.274 0.448 9.639 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.733 - alpha= 86.653 beta= 92.262 gamma= 93.654 - omega= 728.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62564435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089149440E+03 -0.61915E-07 0.12514E-04 - 20 -0.2089149441E+03 -0.98727E-09 0.34770E-08 - 30 -0.2089149441E+03 -0.76760E-09 0.43691E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089149441E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2229620303E+02 ( 0.46450E+00/electron) - hartree energy : 0.4550446098E+02 ( 0.94801E+00/electron) - exc-corr energy : -0.5265993770E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011396082E+03 ( -0.95781E+01/ion) - - kinetic (planewave) : 0.1485679443E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1450911902E+03 ( -0.30227E+01/electron) - V_nl (planewave) : -0.4096613323E+01 ( -0.85346E-01/electron) - V_Coul (planewave) : 0.9100892196E+02 ( 0.18960E+01/electron) - V_xc. (planewave) : -0.6809285971E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8499258832E+00 - - orbital energies: - 0.5999228E+00 ( 16.325eV) - 0.5886087E+00 ( 16.017eV) - 0.5819729E+00 ( 15.836eV) - 0.5529131E+00 ( 15.046eV) - 0.5485636E+00 ( 14.927eV) - 0.5344867E+00 ( 14.544eV) - 0.5170425E+00 ( 14.070eV) - 0.5039212E+00 ( 13.713eV) - 0.4874363E+00 ( 13.264eV) - 0.4808263E+00 ( 13.084eV) - 0.4621057E+00 ( 12.575eV) - 0.4574465E+00 ( 12.448eV) - 0.4511822E+00 ( 12.277eV) - 0.4430101E+00 ( 12.055eV) - 0.4331364E+00 ( 11.786eV) - 0.4283666E+00 ( 11.657eV) - 0.4082288E+00 ( 11.109eV) - 0.4052539E+00 ( 11.028eV) - 0.3828434E+00 ( 10.418eV) - 0.3529846E+00 ( 9.605eV) - 0.3409553E+00 ( 9.278eV) - 0.3346993E+00 ( 9.108eV) - 0.3274468E+00 ( 8.910eV) - 0.3101403E+00 ( 8.439eV) - 0.2971177E+00 ( 8.085eV) - 0.2967903E+00 ( 8.076eV) - 0.2813175E+00 ( 7.655eV) - 0.2712090E+00 ( 7.380eV) - 0.2517333E+00 ( 6.850eV) - 0.2316739E+00 ( 6.304eV) - 0.2047847E+00 ( 5.573eV) - 0.2027170E+00 ( 5.516eV) - 0.1709507E+00 ( 4.652eV) - 0.1698751E+00 ( 4.623eV) - 0.1660054E+00 ( 4.517eV) - 0.1285904E+00 ( 3.499eV) - -0.7656402E-01 ( -2.083eV) - -0.8544291E-01 ( -2.325eV) - -0.1347993E+00 ( -3.668eV) - -0.1478978E+00 ( -4.025eV) - -0.1599087E+00 ( -4.351eV) - -0.1841797E+00 ( -5.012eV) - -0.1882970E+00 ( -5.124eV) - -0.2343963E+00 ( -6.378eV) - -0.2514918E+00 ( -6.843eV) - -0.2855771E+00 ( -7.771eV) - -0.3038558E+00 ( -8.268eV) - -0.4057471E+00 ( -11.041eV) - - Total PSPW energy : -0.2089149441E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223913E+00 - main loop : 0.780262E+01 - epilogue : 0.363240E-01 - total : 0.806285E+01 - cputime/step: 0.156052E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.641286E-01 0.128257E-02 - dot products : 0.145337E+01 0.290674E-01 - geodesic : 0.138658E+01 0.277316E-01 - ffm_dgemm : 0.273886E+00 0.547772E-02 - fmf_dgemm : 0.104349E+01 0.208698E-01 - m_diagonalize : 0.254986E-01 0.509973E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.178986E+00 0.357973E-02 - local pseudopotentials : 0.566006E-03 0.113201E-04 - non-local pseudopotentials : 0.184049E+01 0.368099E-01 - hartree potentials : 0.687814E-02 0.137563E-03 - ion-ion interaction : 0.900819E+00 0.180164E-01 - structure factors : 0.665452E-01 0.133090E-02 - phase factors : 0.588894E-04 0.117779E-05 - masking and packing : 0.264075E+00 0.528151E-02 - queue fft : 0.236715E+01 0.473431E-01 - queue fft (serial) : 0.128465E+01 0.256930E-01 - queue fft (message passing): 0.899741E+00 0.179948E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:52:31 2011 <<< -warning: line search wanted E= -208.918992 found E= -208.915517 Giving up search, set alpha= 0.01 - - -------- - Step 150 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15334425 5.18287832 3.35601078 - 2 Si 14.0000 3.97824265 6.22678857 7.01825204 - 3 Si 14.0000 1.02093391 10.11883299 4.29718304 - 4 Si 14.0000 4.11065299 1.29083390 6.07707978 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67261984 8.25998096 8.85628741 - 7 Mg 12.0000 4.45896706 3.14968593 1.51797541 - 8 O 8.0000 0.47731653 8.51618797 1.83410865 - 9 O 8.0000 4.65427036 2.89347892 8.54015417 - 10 O 8.0000 3.41715981 7.04502518 4.05487552 - 11 O 8.0000 1.71442709 4.36464171 6.31938730 - 12 O 8.0000 1.55214202 4.61358767 0.52589985 - 13 O 8.0000 3.57944487 6.79607922 9.84836297 - 14 O 8.0000 1.78493684 1.46851100 2.52968447 - 15 O 8.0000 3.34665006 9.94115589 7.84457835 - 16 O 8.0000 4.56550834 10.73986824 3.77957022 - 17 O 8.0000 0.56607856 0.66979865 6.59469260 - 18 O 8.0000 -0.06099194 7.72838517 5.79495992 - 19 O 8.0000 5.19257883 3.68128173 4.57930290 - 20 H 1.0000 4.78548500 7.48641576 2.56760938 - 21 H 1.0000 0.34610190 3.92325114 7.80665344 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.292 0.625 > - a2=< -0.235 11.255 0.109 > - a3=< -1.274 0.447 9.639 > - a= 6.677 b= 11.258 c= 9.733 - alpha= 86.656 beta= 92.262 gamma= 93.649 - omega= 728.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.292 0.625 > - a2=< -0.235 11.255 0.109 > - a3=< -1.274 0.447 9.639 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.258 c= 9.733 - alpha= 86.656 beta= 92.262 gamma= 93.649 - omega= 728.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62560622 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089186236E+03 -0.17354E-06 0.26667E-04 - 20 -0.2089186239E+03 -0.20146E-08 0.86862E-08 - 30 -0.2089186239E+03 -0.87505E-09 0.29609E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:52:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089186239E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2228829238E+02 ( 0.46434E+00/electron) - hartree energy : 0.4550720239E+02 ( 0.94807E+00/electron) - exc-corr energy : -0.5265943941E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011325002E+03 ( -0.95777E+01/ion) - - kinetic (planewave) : 0.1485730860E+03 ( 0.30953E+01/electron) - V_local (planewave) : -0.1451032537E+03 ( -0.30230E+01/electron) - V_nl (planewave) : -0.4103719022E+01 ( -0.85494E-01/electron) - V_Coul (planewave) : 0.9101440478E+02 ( 0.18961E+01/electron) - V_xc. (planewave) : -0.6809222569E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8499843210E+00 - - orbital energies: - 0.5999657E+00 ( 16.326eV) - 0.5885283E+00 ( 16.015eV) - 0.5819919E+00 ( 15.837eV) - 0.5528889E+00 ( 15.045eV) - 0.5483974E+00 ( 14.923eV) - 0.5343862E+00 ( 14.542eV) - 0.5168152E+00 ( 14.063eV) - 0.5037191E+00 ( 13.707eV) - 0.4874063E+00 ( 13.263eV) - 0.4808057E+00 ( 13.083eV) - 0.4621519E+00 ( 12.576eV) - 0.4573676E+00 ( 12.446eV) - 0.4509412E+00 ( 12.271eV) - 0.4427721E+00 ( 12.049eV) - 0.4332195E+00 ( 11.789eV) - 0.4283767E+00 ( 11.657eV) - 0.4081503E+00 ( 11.106eV) - 0.4050442E+00 ( 11.022eV) - 0.3828059E+00 ( 10.417eV) - 0.3527625E+00 ( 9.599eV) - 0.3408408E+00 ( 9.275eV) - 0.3345827E+00 ( 9.105eV) - 0.3273690E+00 ( 8.908eV) - 0.3100398E+00 ( 8.437eV) - 0.2969787E+00 ( 8.081eV) - 0.2967467E+00 ( 8.075eV) - 0.2811790E+00 ( 7.651eV) - 0.2709959E+00 ( 7.374eV) - 0.2517304E+00 ( 6.850eV) - 0.2316227E+00 ( 6.303eV) - 0.2047026E+00 ( 5.570eV) - 0.2025968E+00 ( 5.513eV) - 0.1707570E+00 ( 4.647eV) - 0.1698636E+00 ( 4.622eV) - 0.1658780E+00 ( 4.514eV) - 0.1284010E+00 ( 3.494eV) - -0.7654040E-01 ( -2.083eV) - -0.8557455E-01 ( -2.329eV) - -0.1347711E+00 ( -3.667eV) - -0.1478737E+00 ( -4.024eV) - -0.1598029E+00 ( -4.348eV) - -0.1843548E+00 ( -5.017eV) - -0.1884073E+00 ( -5.127eV) - -0.2343192E+00 ( -6.376eV) - -0.2515905E+00 ( -6.846eV) - -0.2856757E+00 ( -7.774eV) - -0.3039083E+00 ( -8.270eV) - -0.4058167E+00 ( -11.043eV) - - Total PSPW energy : -0.2089186239E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00066 0.00091 -0.00075 ) - 2 Si ( 0.00066 -0.00091 0.00075 ) - 3 Si ( 0.00264 -0.00231 -0.00813 ) - 4 Si ( -0.00264 0.00231 0.00813 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00840 0.00096 0.00157 ) - 7 Mg ( -0.00840 -0.00096 -0.00157 ) - 8 O ( 0.00592 0.00728 -0.01425 ) - 9 O ( -0.00592 -0.00728 0.01425 ) - 10 O ( 0.00955 0.02008 0.02389 ) - 11 O ( -0.00955 -0.02008 -0.02389 ) - 12 O ( -0.00322 -0.00417 0.03730 ) - 13 O ( 0.00322 0.00417 -0.03730 ) - 14 O ( -0.00855 0.00623 0.00990 ) - 15 O ( 0.00855 -0.00623 -0.00990 ) - 16 O ( -0.03095 0.02106 0.01994 ) - 17 O ( 0.03095 -0.02106 -0.01994 ) - 18 O ( 0.00376 -0.01832 0.00700 ) - 19 O ( -0.00376 0.01832 -0.00700 ) - 20 H ( -0.00041 0.00257 -0.00062 ) - 21 H ( 0.00041 -0.00257 0.00062 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.103391E+00 - |F|/nion = 0.492338E-02 - max|Fatom|= 0.424188E-01 ( 2.181eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03473 0.01118 -0.00596 ) - ( 0.01609 0.04245 -0.01269 ) - ( -0.00124 -0.01049 0.02252 ) - =================================================== - |S| = 0.64862E-01 - pressure = 0.332E-01 au - = 0.978E+01 Mbar - = 0.978E+03 GPa - = 0.965E+07 atm - - - dE/da = 0.03372 - dE/db = 0.04210 - dE/dc = 0.02250 - dE/dalpha = 0.13508 - dE/dbeta = 0.03141 - dE/dgamma = -0.11877 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311290E+01 - main loop : 0.126268E+02 - epilogue : 0.408201E-01 - total : 0.157805E+02 - cputime/step: 0.252536E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.902607E-01 0.180521E-02 - dot products : 0.162211E+01 0.324423E-01 - geodesic : 0.134950E+01 0.269900E-01 - ffm_dgemm : 0.278920E+00 0.557840E-02 - fmf_dgemm : 0.112895E+01 0.225790E-01 - m_diagonalize : 0.266538E-01 0.533075E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.179382E+00 0.358763E-02 - local pseudopotentials : 0.537992E-02 0.107598E-03 - non-local pseudopotentials : 0.224994E+01 0.449988E-01 - hartree potentials : 0.750279E-02 0.150056E-03 - ion-ion interaction : 0.186841E+01 0.373682E-01 - structure factors : 0.842068E-01 0.168414E-02 - phase factors : 0.612736E-04 0.122547E-05 - masking and packing : 0.266662E+00 0.533323E-02 - queue fft : 0.234802E+01 0.469604E-01 - queue fft (serial) : 0.128898E+01 0.257796E-01 - queue fft (message passing): 0.881548E+00 0.176310E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:52:47 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 150 -208.91862388 -1.2D-04 0.36176 0.11872 0.00014 0.00069 10927.2 - ok ok - - Forcing step in negative mode 1 eval=-6.1D+00 grad= 4.3D-04 step=-9.0D-03 - Taking step in negative mode 2 eval=-2.9D-01 grad= 1.4D-02 step=-4.6D-02 - Restricting overall step due to large component. alpha= 0.83 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:52:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99852791445847 48.00000000000000 1.4720855415291112E-003 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.333 0.618 > - a2=< -0.261 11.179 0.113 > - a3=< -1.272 0.502 9.534 > - reciprocal: b1=< 0.936 0.021 0.124 > - b2=< 0.031 0.563 -0.026 > - b3=< -0.061 -0.008 0.651 > - lattice: a= 6.675 b= 11.183 c= 9.632 - alpha= 86.262 beta= 92.422 gamma= 94.134 - omega= 715.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1637 waves 1637 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1637 waves 1637 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.63031823 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:52:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087934646E+03 -0.12448E-02 0.21598E+00 - - 10 steepest descent iterations performed - 20 -0.2087956381E+03 -0.11923E-04 0.64945E-04 - 30 -0.2087956595E+03 -0.16522E-06 0.41577E-06 - 40 -0.2087956599E+03 -0.30969E-08 0.95298E-08 - 50 -0.2087956599E+03 -0.85170E-09 0.74486E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087956599E+03 ( -0.99427E+01/ion) - total orbital energy: 0.2324383693E+02 ( 0.48425E+00/electron) - hartree energy : 0.4464761901E+02 ( 0.93016E+00/electron) - exc-corr energy : -0.5282756778E+02 ( -0.11006E+01/electron) - ion-ion energy : -0.2028709874E+03 ( -0.96605E+01/ion) - - kinetic (planewave) : 0.1492391083E+03 ( 0.31091E+01/electron) - V_local (planewave) : -0.1429294529E+03 ( -0.29777E+01/electron) - V_nl (planewave) : -0.4054379117E+01 ( -0.84466E-01/electron) - V_Coul (planewave) : 0.8929523802E+02 ( 0.18603E+01/electron) - V_xc. (planewave) : -0.6830667741E+02 ( -0.14231E+01/electron) - Virial Coefficient : -0.8442510332E+00 - - orbital energies: - 0.6151346E+00 ( 16.739eV) - 0.6027451E+00 ( 16.402eV) - 0.5923157E+00 ( 16.118eV) - 0.5682631E+00 ( 15.463eV) - 0.5571180E+00 ( 15.160eV) - 0.5402966E+00 ( 14.702eV) - 0.5269397E+00 ( 14.339eV) - 0.5195561E+00 ( 14.138eV) - 0.5043122E+00 ( 13.723eV) - 0.4936827E+00 ( 13.434eV) - 0.4709409E+00 ( 12.815eV) - 0.4691332E+00 ( 12.766eV) - 0.4623524E+00 ( 12.581eV) - 0.4563853E+00 ( 12.419eV) - 0.4417000E+00 ( 12.019eV) - 0.4396123E+00 ( 11.963eV) - 0.4169805E+00 ( 11.347eV) - 0.4129591E+00 ( 11.237eV) - 0.3966251E+00 ( 10.793eV) - 0.3623867E+00 ( 9.861eV) - 0.3448895E+00 ( 9.385eV) - 0.3431713E+00 ( 9.338eV) - 0.3395516E+00 ( 9.240eV) - 0.3153392E+00 ( 8.581eV) - 0.3084765E+00 ( 8.394eV) - 0.3044713E+00 ( 8.285eV) - 0.2931138E+00 ( 7.976eV) - 0.2779493E+00 ( 7.563eV) - 0.2603215E+00 ( 7.084eV) - 0.2403895E+00 ( 6.541eV) - 0.2179096E+00 ( 5.930eV) - 0.2101529E+00 ( 5.719eV) - 0.1866943E+00 ( 5.080eV) - 0.1812096E+00 ( 4.931eV) - 0.1740126E+00 ( 4.735eV) - 0.1400948E+00 ( 3.812eV) - -0.6792426E-01 ( -1.848eV) - -0.8046252E-01 ( -2.190eV) - -0.1331488E+00 ( -3.623eV) - -0.1374929E+00 ( -3.741eV) - -0.1523196E+00 ( -4.145eV) - -0.1768266E+00 ( -4.812eV) - -0.1772035E+00 ( -4.822eV) - -0.2278148E+00 ( -6.199eV) - -0.2442142E+00 ( -6.645eV) - -0.2795887E+00 ( -7.608eV) - -0.2911389E+00 ( -7.922eV) - -0.3971334E+00 ( -10.807eV) - - Total PSPW energy : -0.2087956599E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.315508E+01 - main loop : 0.161371E+02 - epilogue : 0.407369E-01 - total : 0.193329E+02 - cputime/step: 0.148047E+00 ( 109 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.133658E+00 0.122622E-02 - dot products : 0.309435E+01 0.283885E-01 - geodesic : 0.270648E+01 0.248301E-01 - ffm_dgemm : 0.680470E+00 0.624284E-02 - fmf_dgemm : 0.220841E+01 0.202606E-01 - m_diagonalize : 0.519209E-01 0.476338E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.392394E+00 0.359994E-02 - local pseudopotentials : 0.617027E-03 0.566080E-05 - non-local pseudopotentials : 0.391332E+01 0.359020E-01 - hartree potentials : 0.139334E-01 0.127830E-03 - ion-ion interaction : 0.150148E+01 0.137750E-01 - structure factors : 0.119955E+00 0.110050E-02 - phase factors : 0.567436E-04 0.520584E-06 - masking and packing : 0.538171E+00 0.493734E-02 - queue fft : 0.511986E+01 0.469712E-01 - queue fft (serial) : 0.278729E+01 0.255714E-01 - queue fft (message passing): 0.194038E+01 0.178016E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:53:06 2011 <<< - Line search: - step= 0.83 grad=-1.9D-02 hess= 2.0D-01 energy= -208.795660 mode=bracket - new step= 0.05 predicted energy= -208.919082 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:53:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.295 0.625 > - a2=< -0.237 11.250 0.110 > - a3=< -1.274 0.451 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.677 b= 11.253 c= 9.728 - alpha= 86.634 beta= 92.271 gamma= 93.677 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62587729 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:53:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089133908E+03 -0.11798E-02 0.18948E+00 - - 10 steepest descent iterations performed - 20 -0.2089155454E+03 -0.12831E-04 0.73252E-04 - 30 -0.2089155740E+03 -0.21263E-06 0.65957E-06 - 40 -0.2089155745E+03 -0.43808E-08 0.17498E-07 - 50 -0.2089155745E+03 -0.79173E-09 0.17263E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089155745E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2234196602E+02 ( 0.46546E+00/electron) - hartree energy : 0.4545709726E+02 ( 0.94702E+00/electron) - exc-corr energy : -0.5266934409E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2012359884E+03 ( -0.95827E+01/ion) - - kinetic (planewave) : 0.1486165107E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1449798326E+03 ( -0.30204E+01/electron) - V_nl (planewave) : -0.4104017410E+01 ( -0.85500E-01/electron) - V_Coul (planewave) : 0.9091419452E+02 ( 0.18940E+01/electron) - V_xc. (planewave) : -0.6810488925E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8496669992E+00 - - orbital energies: - 0.6007696E+00 ( 16.348eV) - 0.5892659E+00 ( 16.035eV) - 0.5824656E+00 ( 15.850eV) - 0.5536548E+00 ( 15.066eV) - 0.5489329E+00 ( 14.937eV) - 0.5347618E+00 ( 14.552eV) - 0.5174976E+00 ( 14.082eV) - 0.5045026E+00 ( 13.728eV) - 0.4881503E+00 ( 13.283eV) - 0.4814264E+00 ( 13.100eV) - 0.4624044E+00 ( 12.583eV) - 0.4580214E+00 ( 12.463eV) - 0.4516278E+00 ( 12.290eV) - 0.4434851E+00 ( 12.068eV) - 0.4335019E+00 ( 11.796eV) - 0.4291700E+00 ( 11.678eV) - 0.4087027E+00 ( 11.121eV) - 0.4056451E+00 ( 11.038eV) - 0.3835181E+00 ( 10.436eV) - 0.3532783E+00 ( 9.613eV) - 0.3410427E+00 ( 9.280eV) - 0.3352251E+00 ( 9.122eV) - 0.3281287E+00 ( 8.929eV) - 0.3103142E+00 ( 8.444eV) - 0.2973868E+00 ( 8.092eV) - 0.2973429E+00 ( 8.091eV) - 0.2818866E+00 ( 7.671eV) - 0.2714538E+00 ( 7.387eV) - 0.2521904E+00 ( 6.863eV) - 0.2320575E+00 ( 6.315eV) - 0.2050346E+00 ( 5.579eV) - 0.2034407E+00 ( 5.536eV) - 0.1716239E+00 ( 4.670eV) - 0.1701748E+00 ( 4.631eV) - 0.1667576E+00 ( 4.538eV) - 0.1291046E+00 ( 3.513eV) - -0.7601006E-01 ( -2.068eV) - -0.8525197E-01 ( -2.320eV) - -0.1346879E+00 ( -3.665eV) - -0.1472441E+00 ( -4.007eV) - -0.1593723E+00 ( -4.337eV) - -0.1838866E+00 ( -5.004eV) - -0.1877174E+00 ( -5.108eV) - -0.2339047E+00 ( -6.365eV) - -0.2511569E+00 ( -6.834eV) - -0.2852971E+00 ( -7.763eV) - -0.3031515E+00 ( -8.249eV) - -0.4052837E+00 ( -11.028eV) - - Total PSPW energy : -0.2089155745E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.310730E+01 - main loop : 0.165899E+02 - epilogue : 0.400949E-01 - total : 0.197373E+02 - cputime/step: 0.146813E+00 ( 113 evalulations, 45 linesearches) - - -Time spent doing total step - FFTs : 0.139612E+00 0.123551E-02 - dot products : 0.324831E+01 0.287461E-01 - geodesic : 0.280583E+01 0.248303E-01 - ffm_dgemm : 0.706408E+00 0.625140E-02 - fmf_dgemm : 0.223501E+01 0.197788E-01 - m_diagonalize : 0.530164E-01 0.469172E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.404034E+00 0.357552E-02 - local pseudopotentials : 0.675917E-03 0.598156E-05 - non-local pseudopotentials : 0.404254E+01 0.357747E-01 - hartree potentials : 0.146716E-01 0.129837E-03 - ion-ion interaction : 0.150424E+01 0.133119E-01 - structure factors : 0.125148E+00 0.110750E-02 - phase factors : 0.550747E-04 0.487387E-06 - masking and packing : 0.560296E+00 0.495837E-02 - queue fft : 0.527990E+01 0.467248E-01 - queue fft (serial) : 0.289182E+01 0.255913E-01 - queue fft (message passing): 0.197375E+01 0.174669E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:53:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:53:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.625 > - a2=< -0.236 11.254 0.110 > - a3=< -1.274 0.448 9.638 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.732 - alpha= 86.651 beta= 92.264 gamma= 93.656 - omega= 728.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62567399 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:53:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089149146E+03 -0.23273E-05 0.39846E-03 - 20 -0.2089149188E+03 -0.37305E-07 0.15371E-06 - 30 -0.2089149189E+03 -0.63731E-09 0.14044E-08 - 40 -0.2089149189E+03 -0.55610E-09 0.25268E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089149189E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2230195249E+02 ( 0.46462E+00/electron) - hartree energy : 0.4549171242E+02 ( 0.94774E+00/electron) - exc-corr energy : -0.5266123930E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011584121E+03 ( -0.95790E+01/ion) - - kinetic (planewave) : 0.1485742513E+03 ( 0.30953E+01/electron) - V_local (planewave) : -0.1450641628E+03 ( -0.30222E+01/electron) - V_nl (planewave) : -0.4097068347E+01 ( -0.85356E-01/electron) - V_Coul (planewave) : 0.9098342485E+02 ( 0.18955E+01/electron) - V_xc. (planewave) : -0.6809449247E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8498935563E+00 - - orbital energies: - 0.6001628E+00 ( 16.331eV) - 0.5886619E+00 ( 16.018eV) - 0.5820544E+00 ( 15.839eV) - 0.5530298E+00 ( 15.049eV) - 0.5485780E+00 ( 14.928eV) - 0.5345091E+00 ( 14.545eV) - 0.5170647E+00 ( 14.070eV) - 0.5038670E+00 ( 13.711eV) - 0.4875705E+00 ( 13.268eV) - 0.4809628E+00 ( 13.088eV) - 0.4621836E+00 ( 12.577eV) - 0.4574697E+00 ( 12.448eV) - 0.4511758E+00 ( 12.277eV) - 0.4429716E+00 ( 12.054eV) - 0.4332596E+00 ( 11.790eV) - 0.4285901E+00 ( 11.663eV) - 0.4083243E+00 ( 11.111eV) - 0.4052946E+00 ( 11.029eV) - 0.3829423E+00 ( 10.420eV) - 0.3529790E+00 ( 9.605eV) - 0.3409284E+00 ( 9.277eV) - 0.3347757E+00 ( 9.110eV) - 0.3276461E+00 ( 8.916eV) - 0.3101084E+00 ( 8.439eV) - 0.2971097E+00 ( 8.085eV) - 0.2968854E+00 ( 8.079eV) - 0.2813793E+00 ( 7.657eV) - 0.2711892E+00 ( 7.379eV) - 0.2518378E+00 ( 6.853eV) - 0.2317184E+00 ( 6.305eV) - 0.2048094E+00 ( 5.573eV) - 0.2028227E+00 ( 5.519eV) - 0.1709774E+00 ( 4.653eV) - 0.1699553E+00 ( 4.625eV) - 0.1661228E+00 ( 4.520eV) - 0.1286104E+00 ( 3.500eV) - -0.7644190E-01 ( -2.080eV) - -0.8554078E-01 ( -2.328eV) - -0.1347753E+00 ( -3.667eV) - -0.1477465E+00 ( -4.020eV) - -0.1597376E+00 ( -4.347eV) - -0.1842624E+00 ( -5.014eV) - -0.1882517E+00 ( -5.123eV) - -0.2342444E+00 ( -6.374eV) - -0.2515177E+00 ( -6.844eV) - -0.2855975E+00 ( -7.772eV) - -0.3037399E+00 ( -8.265eV) - -0.4056960E+00 ( -11.040eV) - - Total PSPW energy : -0.2089149189E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314918E+01 - main loop : 0.107009E+02 - epilogue : 0.402880E-01 - total : 0.138903E+02 - cputime/step: 0.152869E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.919540E-01 0.131363E-02 - dot products : 0.194482E+01 0.277831E-01 - geodesic : 0.201975E+01 0.288535E-01 - ffm_dgemm : 0.405869E+00 0.579812E-02 - fmf_dgemm : 0.153808E+01 0.219725E-01 - m_diagonalize : 0.376475E-01 0.537821E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251586E+00 0.359409E-02 - local pseudopotentials : 0.958920E-03 0.136989E-04 - non-local pseudopotentials : 0.238751E+01 0.341072E-01 - hartree potentials : 0.940561E-02 0.134366E-03 - ion-ion interaction : 0.119921E+01 0.171315E-01 - structure factors : 0.856113E-01 0.122302E-02 - phase factors : 0.529289E-04 0.756127E-06 - masking and packing : 0.380494E+00 0.543562E-02 - queue fft : 0.332485E+01 0.474979E-01 - queue fft (serial) : 0.181451E+01 0.259215E-01 - queue fft (message passing): 0.125843E+01 0.179775E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:53:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:53:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.292 0.626 > - a2=< -0.235 11.256 0.109 > - a3=< -1.274 0.447 9.641 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.259 c= 9.735 - alpha= 86.662 beta= 92.260 gamma= 93.642 - omega= 728.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62553845 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:53:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089183898E+03 -0.13194E-05 0.18273E-03 - 20 -0.2089183922E+03 -0.20816E-07 0.89812E-07 - 30 -0.2089183923E+03 -0.83915E-09 0.84931E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:53:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089183923E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2227495843E+02 ( 0.46406E+00/electron) - hartree energy : 0.4551881272E+02 ( 0.94831E+00/electron) - exc-corr energy : -0.5265674367E+02 ( -0.10970E+01/electron) - ion-ion energy : -0.2011065617E+03 ( -0.95765E+01/ion) - - kinetic (planewave) : 0.1485590348E+03 ( 0.30950E+01/electron) - V_local (planewave) : -0.1451315349E+03 ( -0.30236E+01/electron) - V_nl (planewave) : -0.4101399506E+01 ( -0.85446E-01/electron) - V_Coul (planewave) : 0.9103762544E+02 ( 0.18966E+01/electron) - V_xc. (planewave) : -0.6808876737E+02 ( -0.14185E+01/electron) - Virial Coefficient : -0.8500598872E+00 - - orbital energies: - 0.5997626E+00 ( 16.320eV) - 0.5883281E+00 ( 16.009eV) - 0.5818544E+00 ( 15.833eV) - 0.5526825E+00 ( 15.039eV) - 0.5482792E+00 ( 14.920eV) - 0.5343005E+00 ( 14.539eV) - 0.5166710E+00 ( 14.059eV) - 0.5035070E+00 ( 13.701eV) - 0.4872140E+00 ( 13.258eV) - 0.4806516E+00 ( 13.079eV) - 0.4620801E+00 ( 12.574eV) - 0.4571841E+00 ( 12.441eV) - 0.4507895E+00 ( 12.267eV) - 0.4426024E+00 ( 12.044eV) - 0.4331386E+00 ( 11.786eV) - 0.4281821E+00 ( 11.652eV) - 0.4080237E+00 ( 11.103eV) - 0.4049263E+00 ( 11.019eV) - 0.3826140E+00 ( 10.412eV) - 0.3526646E+00 ( 9.597eV) - 0.3408023E+00 ( 9.274eV) - 0.3344313E+00 ( 9.100eV) - 0.3272085E+00 ( 8.904eV) - 0.3099709E+00 ( 8.435eV) - 0.2968867E+00 ( 8.079eV) - 0.2965948E+00 ( 8.071eV) - 0.2810099E+00 ( 7.647eV) - 0.2709077E+00 ( 7.372eV) - 0.2516126E+00 ( 6.847eV) - 0.2315100E+00 ( 6.300eV) - 0.2046277E+00 ( 5.568eV) - 0.2023917E+00 ( 5.507eV) - 0.1705419E+00 ( 4.641eV) - 0.1697919E+00 ( 4.620eV) - 0.1656649E+00 ( 4.508eV) - 0.1282365E+00 ( 3.490eV) - -0.7668471E-01 ( -2.087eV) - -0.8567148E-01 ( -2.331eV) - -0.1348003E+00 ( -3.668eV) - -0.1480412E+00 ( -4.028eV) - -0.1599250E+00 ( -4.352eV) - -0.1844806E+00 ( -5.020eV) - -0.1885850E+00 ( -5.132eV) - -0.2344331E+00 ( -6.379eV) - -0.2517106E+00 ( -6.849eV) - -0.2857760E+00 ( -7.776eV) - -0.3041044E+00 ( -8.275eV) - -0.4059542E+00 ( -11.047eV) - - Total PSPW energy : -0.2089183923E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.311407E+01 - main loop : 0.945561E+01 - epilogue : 0.405281E-01 - total : 0.126102E+02 - cputime/step: 0.150089E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.806725E-01 0.128052E-02 - dot products : 0.166679E+01 0.264570E-01 - geodesic : 0.176393E+01 0.279989E-01 - ffm_dgemm : 0.369271E+00 0.586144E-02 - fmf_dgemm : 0.144877E+01 0.229963E-01 - m_diagonalize : 0.331786E-01 0.526644E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226379E+00 0.359332E-02 - local pseudopotentials : 0.640154E-03 0.101612E-04 - non-local pseudopotentials : 0.214118E+01 0.339870E-01 - hartree potentials : 0.824928E-02 0.130941E-03 - ion-ion interaction : 0.902597E+00 0.143269E-01 - structure factors : 0.679770E-01 0.107900E-02 - phase factors : 0.519753E-04 0.825004E-06 - masking and packing : 0.344576E+00 0.546947E-02 - queue fft : 0.301951E+01 0.479287E-01 - queue fft (serial) : 0.164444E+01 0.261022E-01 - queue fft (message passing): 0.115928E+01 0.184013E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:53:53 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:53:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99992141827930 47.99999999999999 7.8581720700299229E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.625 > - a2=< -0.236 11.254 0.110 > - a3=< -1.274 0.448 9.638 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.732 - alpha= 86.651 beta= 92.264 gamma= 93.656 - omega= 728.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62567438 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:53:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089149584E+03 -0.99509E-06 0.16120E-03 - 20 -0.2089149602E+03 -0.14954E-07 0.67489E-07 - 30 -0.2089149602E+03 -0.99365E-09 0.54052E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:54:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089149602E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2230217696E+02 ( 0.46463E+00/electron) - hartree energy : 0.4549392055E+02 ( 0.94779E+00/electron) - exc-corr energy : -0.5266124508E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011564831E+03 ( -0.95789E+01/ion) - - kinetic (planewave) : 0.1485744285E+03 ( 0.30953E+01/electron) - V_local (planewave) : -0.1450682972E+03 ( -0.30223E+01/electron) - V_nl (planewave) : -0.4097283900E+01 ( -0.85360E-01/electron) - V_Coul (planewave) : 0.9098784110E+02 ( 0.18956E+01/electron) - V_xc. (planewave) : -0.6809451156E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8498922245E+00 - - orbital energies: - 0.6001166E+00 ( 16.330eV) - 0.5886764E+00 ( 16.019eV) - 0.5820495E+00 ( 15.838eV) - 0.5530233E+00 ( 15.049eV) - 0.5485916E+00 ( 14.928eV) - 0.5345149E+00 ( 14.545eV) - 0.5170795E+00 ( 14.071eV) - 0.5039170E+00 ( 13.712eV) - 0.4875573E+00 ( 13.267eV) - 0.4809430E+00 ( 13.087eV) - 0.4621706E+00 ( 12.576eV) - 0.4574905E+00 ( 12.449eV) - 0.4512024E+00 ( 12.278eV) - 0.4430100E+00 ( 12.055eV) - 0.4332330E+00 ( 11.789eV) - 0.4285486E+00 ( 11.661eV) - 0.4083132E+00 ( 11.111eV) - 0.4052998E+00 ( 11.029eV) - 0.3829413E+00 ( 10.420eV) - 0.3529961E+00 ( 9.606eV) - 0.3409428E+00 ( 9.278eV) - 0.3347752E+00 ( 9.110eV) - 0.3276081E+00 ( 8.915eV) - 0.3101287E+00 ( 8.439eV) - 0.2971261E+00 ( 8.085eV) - 0.2968790E+00 ( 8.079eV) - 0.2813867E+00 ( 7.657eV) - 0.2712086E+00 ( 7.380eV) - 0.2518232E+00 ( 6.853eV) - 0.2317218E+00 ( 6.306eV) - 0.2048132E+00 ( 5.573eV) - 0.2028211E+00 ( 5.519eV) - 0.1710008E+00 ( 4.653eV) - 0.1699396E+00 ( 4.624eV) - 0.1661185E+00 ( 4.520eV) - 0.1286288E+00 ( 3.500eV) - -0.7645974E-01 ( -2.081eV) - -0.8549404E-01 ( -2.326eV) - -0.1347784E+00 ( -3.668eV) - -0.1477687E+00 ( -4.021eV) - -0.1597731E+00 ( -4.348eV) - -0.1842166E+00 ( -5.013eV) - -0.1882386E+00 ( -5.122eV) - -0.2342751E+00 ( -6.375eV) - -0.2514901E+00 ( -6.843eV) - -0.2855756E+00 ( -7.771eV) - -0.3037472E+00 ( -8.265eV) - -0.4056913E+00 ( -11.040eV) - - Total PSPW energy : -0.2089149602E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308004E+01 - main loop : 0.904057E+01 - epilogue : 0.394740E-01 - total : 0.121601E+02 - cputime/step: 0.145816E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.791097E-01 0.127596E-02 - dot products : 0.163138E+01 0.263126E-01 - geodesic : 0.165570E+01 0.267048E-01 - ffm_dgemm : 0.347825E+00 0.561008E-02 - fmf_dgemm : 0.134343E+01 0.216682E-01 - m_diagonalize : 0.326488E-01 0.526594E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219665E+00 0.354299E-02 - local pseudopotentials : 0.634193E-03 0.102289E-04 - non-local pseudopotentials : 0.204458E+01 0.329771E-01 - hartree potentials : 0.825024E-02 0.133068E-03 - ion-ion interaction : 0.885969E+00 0.142898E-01 - structure factors : 0.678453E-01 0.109428E-02 - phase factors : 0.469685E-04 0.757556E-06 - masking and packing : 0.333130E+00 0.537306E-02 - queue fft : 0.290284E+01 0.468199E-01 - queue fft (serial) : 0.158028E+01 0.254883E-01 - queue fft (message passing): 0.110088E+01 0.177562E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:54:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:54:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.625 > - a2=< -0.236 11.254 0.110 > - a3=< -1.274 0.448 9.638 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.732 - alpha= 86.651 beta= 92.263 gamma= 93.656 - omega= 728.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62567515 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:54:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089150412E+03 -0.54385E-07 0.11095E-04 - 20 -0.2089150413E+03 -0.87826E-09 0.29807E-08 - 30 -0.2089150413E+03 -0.58454E-09 0.38226E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:54:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089150413E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2230257710E+02 ( 0.46464E+00/electron) - hartree energy : 0.4549828224E+02 ( 0.94788E+00/electron) - exc-corr energy : -0.5266124407E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011526246E+03 ( -0.95787E+01/ion) - - kinetic (planewave) : 0.1485747198E+03 ( 0.30953E+01/electron) - V_local (planewave) : -0.1450764775E+03 ( -0.30224E+01/electron) - V_nl (planewave) : -0.4097697037E+01 ( -0.85369E-01/electron) - V_Coul (planewave) : 0.9099656447E+02 ( 0.18958E+01/electron) - V_xc. (planewave) : -0.6809453257E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8498898256E+00 - - orbital energies: - 0.6000232E+00 ( 16.328eV) - 0.5887051E+00 ( 16.020eV) - 0.5820394E+00 ( 15.838eV) - 0.5530098E+00 ( 15.048eV) - 0.5486183E+00 ( 14.929eV) - 0.5345253E+00 ( 14.545eV) - 0.5171087E+00 ( 14.071eV) - 0.5040169E+00 ( 13.715eV) - 0.4875307E+00 ( 13.266eV) - 0.4809030E+00 ( 13.086eV) - 0.4621444E+00 ( 12.576eV) - 0.4575316E+00 ( 12.450eV) - 0.4512551E+00 ( 12.279eV) - 0.4430862E+00 ( 12.057eV) - 0.4331791E+00 ( 11.787eV) - 0.4284647E+00 ( 11.659eV) - 0.4082906E+00 ( 11.110eV) - 0.4053094E+00 ( 11.029eV) - 0.3829388E+00 ( 10.420eV) - 0.3530298E+00 ( 9.607eV) - 0.3409707E+00 ( 9.278eV) - 0.3347740E+00 ( 9.110eV) - 0.3275313E+00 ( 8.913eV) - 0.3101689E+00 ( 8.440eV) - 0.2971585E+00 ( 8.086eV) - 0.2968662E+00 ( 8.078eV) - 0.2814006E+00 ( 7.657eV) - 0.2712470E+00 ( 7.381eV) - 0.2517932E+00 ( 6.852eV) - 0.2317282E+00 ( 6.306eV) - 0.2048202E+00 ( 5.573eV) - 0.2028175E+00 ( 5.519eV) - 0.1710478E+00 ( 4.654eV) - 0.1699082E+00 ( 4.623eV) - 0.1661095E+00 ( 4.520eV) - 0.1286654E+00 ( 3.501eV) - -0.7649560E-01 ( -2.082eV) - -0.8540079E-01 ( -2.324eV) - -0.1347858E+00 ( -3.668eV) - -0.1478139E+00 ( -4.022eV) - -0.1598449E+00 ( -4.350eV) - -0.1841253E+00 ( -5.010eV) - -0.1882128E+00 ( -5.122eV) - -0.2343377E+00 ( -6.377eV) - -0.2514352E+00 ( -6.842eV) - -0.2855323E+00 ( -7.770eV) - -0.3037624E+00 ( -8.266eV) - -0.4056820E+00 ( -11.039eV) - - Total PSPW energy : -0.2089150413E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306660E+01 - main loop : 0.734050E+01 - epilogue : 0.396230E-01 - total : 0.104467E+02 - cputime/step: 0.149806E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.634151E-01 0.129418E-02 - dot products : 0.127515E+01 0.260235E-01 - geodesic : 0.124759E+01 0.254610E-01 - ffm_dgemm : 0.271402E+00 0.553881E-02 - fmf_dgemm : 0.104078E+01 0.212404E-01 - m_diagonalize : 0.253620E-01 0.517592E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173527E+00 0.354137E-02 - local pseudopotentials : 0.926018E-03 0.188983E-04 - non-local pseudopotentials : 0.166608E+01 0.340016E-01 - hartree potentials : 0.644112E-02 0.131451E-03 - ion-ion interaction : 0.885953E+00 0.180807E-01 - structure factors : 0.621760E-01 0.126890E-02 - phase factors : 0.491142E-04 0.100233E-05 - masking and packing : 0.266751E+00 0.544390E-02 - queue fft : 0.229474E+01 0.468315E-01 - queue fft (serial) : 0.124839E+01 0.254774E-01 - queue fft (message passing): 0.870765E+00 0.177707E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:54:15 2011 <<< -warning: line search wanted E= -208.919082 found E= -208.915574 Giving up search, set alpha= 0.01 - - -------- - Step 151 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15345844 5.18204621 3.35605743 - 2 Si 14.0000 3.97794151 6.22717970 7.01742314 - 3 Si 14.0000 1.02077352 10.11847888 4.29653741 - 4 Si 14.0000 4.11062643 1.29074702 6.07694316 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67235946 8.26001177 8.85569635 - 7 Mg 12.0000 4.45904049 3.14921413 1.51778422 - 8 O 8.0000 0.47701977 8.51597779 1.83389634 - 9 O 8.0000 4.65438019 2.89324811 8.53958423 - 10 O 8.0000 3.41705050 7.04455840 4.05413197 - 11 O 8.0000 1.71434945 4.36466751 6.31934860 - 12 O 8.0000 1.55204645 4.61353980 0.52603570 - 13 O 8.0000 3.57935350 6.79568611 9.84744487 - 14 O 8.0000 1.78460849 1.46870282 2.52906522 - 15 O 8.0000 3.34679147 9.94052309 7.84441535 - 16 O 8.0000 4.56443099 10.73946438 3.77942181 - 17 O 8.0000 0.56696897 0.66976153 6.59405876 - 18 O 8.0000 -0.06074659 7.72821066 5.79454346 - 19 O 8.0000 5.19214655 3.68101525 4.57893711 - 20 H 1.0000 4.78531813 7.48554462 2.56642187 - 21 H 1.0000 0.34608183 3.92368129 7.80705870 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.293 0.625 > - a2=< -0.235 11.254 0.110 > - a3=< -1.274 0.448 9.639 > - a= 6.677 b= 11.257 c= 9.733 - alpha= 86.653 beta= 92.263 gamma= 93.653 - omega= 728.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:54:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.625 > - a2=< -0.235 11.254 0.110 > - a3=< -1.274 0.448 9.639 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.022 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.257 c= 9.733 - alpha= 86.653 beta= 92.263 gamma= 93.653 - omega= 728.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62564011 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:54:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089148052E+03 -0.78311E-07 0.20052E-04 - 20 -0.2089148053E+03 -0.12672E-08 0.44283E-08 - 30 -0.2089148053E+03 -0.85099E-09 0.60733E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:54:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089148053E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2229529731E+02 ( 0.46449E+00/electron) - hartree energy : 0.4549751565E+02 ( 0.94786E+00/electron) - exc-corr energy : -0.5265989215E+02 ( -0.10971E+01/electron) - ion-ion energy : -0.2011454595E+03 ( -0.95784E+01/ion) - - kinetic (planewave) : 0.1485672256E+03 ( 0.30952E+01/electron) - V_local (planewave) : -0.1450782861E+03 ( -0.30225E+01/electron) - V_nl (planewave) : -0.4095908890E+01 ( -0.85331E-01/electron) - V_Coul (planewave) : 0.9099503130E+02 ( 0.18957E+01/electron) - V_xc. (planewave) : -0.6809276460E+02 ( -0.14186E+01/electron) - Virial Coefficient : -0.8499312536E+00 - - orbital energies: - 0.6000623E+00 ( 16.329eV) - 0.5885615E+00 ( 16.016eV) - 0.5819859E+00 ( 15.837eV) - 0.5529264E+00 ( 15.046eV) - 0.5485190E+00 ( 14.926eV) - 0.5344665E+00 ( 14.544eV) - 0.5169925E+00 ( 14.068eV) - 0.5037609E+00 ( 13.708eV) - 0.4874744E+00 ( 13.265eV) - 0.4808858E+00 ( 13.086eV) - 0.4621474E+00 ( 12.576eV) - 0.4573780E+00 ( 12.446eV) - 0.4511003E+00 ( 12.275eV) - 0.4428866E+00 ( 12.052eV) - 0.4332195E+00 ( 11.789eV) - 0.4284935E+00 ( 11.660eV) - 0.4082612E+00 ( 11.109eV) - 0.4052358E+00 ( 11.027eV) - 0.3828464E+00 ( 10.418eV) - 0.3529297E+00 ( 9.604eV) - 0.3409095E+00 ( 9.277eV) - 0.3347004E+00 ( 9.108eV) - 0.3275660E+00 ( 8.914eV) - 0.3100741E+00 ( 8.438eV) - 0.2970638E+00 ( 8.084eV) - 0.2968095E+00 ( 8.077eV) - 0.2812948E+00 ( 7.654eV) - 0.2711451E+00 ( 7.378eV) - 0.2517793E+00 ( 6.851eV) - 0.2316620E+00 ( 6.304eV) - 0.2047720E+00 ( 5.572eV) - 0.2027202E+00 ( 5.516eV) - 0.1708697E+00 ( 4.650eV) - 0.1699194E+00 ( 4.624eV) - 0.1660165E+00 ( 4.518eV) - 0.1285282E+00 ( 3.497eV) - -0.7651379E-01 ( -2.082eV) - -0.8558926E-01 ( -2.329eV) - -0.1347895E+00 ( -3.668eV) - -0.1478301E+00 ( -4.023eV) - -0.1597983E+00 ( -4.348eV) - -0.1843253E+00 ( -5.016eV) - -0.1883406E+00 ( -5.125eV) - -0.2343006E+00 ( -6.376eV) - -0.2515778E+00 ( -6.846eV) - -0.2856475E+00 ( -7.773eV) - -0.3038378E+00 ( -8.268eV) - -0.4057647E+00 ( -11.042eV) - - Total PSPW energy : -0.2089148053E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00040 0.00125 -0.00072 ) - 2 Si ( 0.00040 -0.00125 0.00072 ) - 3 Si ( 0.00275 -0.00213 -0.00806 ) - 4 Si ( -0.00275 0.00213 0.00806 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00845 0.00090 0.00155 ) - 7 Mg ( -0.00845 -0.00090 -0.00155 ) - 8 O ( 0.00335 0.00466 -0.01442 ) - 9 O ( -0.00335 -0.00466 0.01442 ) - 10 O ( 0.00865 0.01913 0.02376 ) - 11 O ( -0.00865 -0.01913 -0.02376 ) - 12 O ( -0.00024 -0.00111 0.03741 ) - 13 O ( 0.00024 0.00111 -0.03741 ) - 14 O ( -0.00953 0.00542 0.00995 ) - 15 O ( 0.00953 -0.00542 -0.00995 ) - 16 O ( -0.02823 0.02372 0.02003 ) - 17 O ( 0.02823 -0.02372 -0.02003 ) - 18 O ( 0.00388 -0.01785 0.00680 ) - 19 O ( -0.00388 0.01785 -0.00680 ) - 20 H ( -0.00070 0.00219 -0.00057 ) - 21 H ( 0.00070 -0.00219 0.00057 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.101645E+00 - |F|/nion = 0.484024E-02 - max|Fatom|= 0.419601E-01 ( 2.158eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03548 0.01250 -0.00633 ) - ( 0.01815 0.04397 -0.01354 ) - ( -0.00182 -0.01108 0.02198 ) - =================================================== - |S| = 0.67161E-01 - pressure = 0.338E-01 au - = 0.995E+01 Mbar - = 0.995E+03 GPa - = 0.982E+07 atm - - - dE/da = 0.03433 - dE/db = 0.04359 - dE/dc = 0.02197 - dE/dalpha = 0.14330 - dE/dbeta = 0.03588 - dE/dgamma = -0.13296 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306559E+01 - main loop : 0.119568E+02 - epilogue : 0.390291E-01 - total : 0.150614E+02 - cputime/step: 0.249099E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.901167E-01 0.187743E-02 - dot products : 0.151683E+01 0.316007E-01 - geodesic : 0.134691E+01 0.280606E-01 - ffm_dgemm : 0.271162E+00 0.564920E-02 - fmf_dgemm : 0.103471E+01 0.215564E-01 - m_diagonalize : 0.257094E-01 0.535612E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170242E+00 0.354670E-02 - local pseudopotentials : 0.517726E-02 0.107860E-03 - non-local pseudopotentials : 0.194479E+01 0.405165E-01 - hartree potentials : 0.640130E-02 0.133360E-03 - ion-ion interaction : 0.182932E+01 0.381108E-01 - structure factors : 0.782583E-01 0.163038E-02 - phase factors : 0.498295E-04 0.103811E-05 - masking and packing : 0.277603E+00 0.578339E-02 - queue fft : 0.224845E+01 0.468427E-01 - queue fft (serial) : 0.122225E+01 0.254636E-01 - queue fft (message passing): 0.854217E+00 0.177962E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:54:30 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 151 -208.91480534 3.8D-03 0.36034 0.11787 0.00013 0.00076 11030.5 - ok ok - - Forcing step in negative mode 1 eval=-5.5D+00 grad=-2.7D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:54:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.627 > - a2=< -0.236 11.253 0.110 > - a3=< -1.274 0.449 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.256 c= 9.728 - alpha= 86.641 beta= 92.253 gamma= 93.658 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62574304 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:54:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089160171E+03 -0.10391E-02 0.16667E+00 - - 10 steepest descent iterations performed - 20 -0.2089178769E+03 -0.10900E-04 0.53230E-04 - 30 -0.2089178960E+03 -0.15147E-06 0.34846E-06 - 40 -0.2089178964E+03 -0.33167E-08 0.87578E-08 - 50 -0.2089178964E+03 -0.90192E-09 0.82985E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:54:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178964E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234073642E+02 ( 0.46543E+00/electron) - hartree energy : 0.4513048489E+02 ( 0.94022E+00/electron) - exc-corr energy : -0.5266728679E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.2015618278E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1486064256E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1443455922E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4080100135E+01 ( -0.85002E-01/electron) - V_Coul (planewave) : 0.9026096978E+02 ( 0.18804E+01/electron) - V_xc. (planewave) : -0.6810096666E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496650712E+00 - - orbital energies: - 0.6033630E+00 ( 16.418eV) - 0.5908113E+00 ( 16.077eV) - 0.5776109E+00 ( 15.718eV) - 0.5528366E+00 ( 15.044eV) - 0.5453381E+00 ( 14.840eV) - 0.5274958E+00 ( 14.354eV) - 0.5155478E+00 ( 14.029eV) - 0.5060608E+00 ( 13.771eV) - 0.4899275E+00 ( 13.332eV) - 0.4811403E+00 ( 13.093eV) - 0.4609527E+00 ( 12.543eV) - 0.4582311E+00 ( 12.469eV) - 0.4509710E+00 ( 12.272eV) - 0.4445365E+00 ( 12.097eV) - 0.4315592E+00 ( 11.743eV) - 0.4306507E+00 ( 11.719eV) - 0.4080988E+00 ( 11.105eV) - 0.4016173E+00 ( 10.929eV) - 0.3861212E+00 ( 10.507eV) - 0.3528185E+00 ( 9.601eV) - 0.3368813E+00 ( 9.167eV) - 0.3365918E+00 ( 9.159eV) - 0.3309768E+00 ( 9.006eV) - 0.3066374E+00 ( 8.344eV) - 0.2990316E+00 ( 8.137eV) - 0.2950959E+00 ( 8.030eV) - 0.2851825E+00 ( 7.760eV) - 0.2693908E+00 ( 7.331eV) - 0.2522701E+00 ( 6.865eV) - 0.2325608E+00 ( 6.328eV) - 0.2091838E+00 ( 5.692eV) - 0.2026806E+00 ( 5.515eV) - 0.1775703E+00 ( 4.832eV) - 0.1744755E+00 ( 4.748eV) - 0.1672612E+00 ( 4.551eV) - 0.1349460E+00 ( 3.672eV) - -0.7739730E-01 ( -2.106eV) - -0.9047770E-01 ( -2.462eV) - -0.1401961E+00 ( -3.815eV) - -0.1463400E+00 ( -3.982eV) - -0.1586340E+00 ( -4.317eV) - -0.1851058E+00 ( -5.037eV) - -0.1852639E+00 ( -5.041eV) - -0.2350747E+00 ( -6.397eV) - -0.2519224E+00 ( -6.855eV) - -0.2872898E+00 ( -7.818eV) - -0.2968051E+00 ( -8.077eV) - -0.4015510E+00 ( -10.927eV) - - Total PSPW energy : -0.2089178964E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306877E+01 - main loop : 0.155337E+02 - epilogue : 0.393379E-01 - total : 0.186418E+02 - cputime/step: 0.143831E+00 ( 108 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.136125E+00 0.126041E-02 - dot products : 0.292821E+01 0.271131E-01 - geodesic : 0.270747E+01 0.250692E-01 - ffm_dgemm : 0.703589E+00 0.651471E-02 - fmf_dgemm : 0.218846E+01 0.202635E-01 - m_diagonalize : 0.521231E-01 0.482621E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.382378E+00 0.354054E-02 - local pseudopotentials : 0.627995E-03 0.581476E-05 - non-local pseudopotentials : 0.354401E+01 0.328149E-01 - hartree potentials : 0.130951E-01 0.121251E-03 - ion-ion interaction : 0.147674E+01 0.136735E-01 - structure factors : 0.114814E+00 0.106309E-02 - phase factors : 0.472069E-04 0.437101E-06 - masking and packing : 0.569786E+00 0.527579E-02 - queue fft : 0.505947E+01 0.468469E-01 - queue fft (serial) : 0.275214E+01 0.254828E-01 - queue fft (message passing): 0.191885E+01 0.177672E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:54:49 2011 <<< - Line search: - step= 0.50 grad=-1.4D-02 hess= 1.5D-02 energy= -208.917896 mode=accept - new step= 0.50 predicted energy= -208.917896 - - -------- - Step 152 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18177727 5.10011048 3.38925284 - 2 Si 14.0000 3.94899036 6.30873715 6.98099348 - 3 Si 14.0000 1.01523379 10.12103514 4.25467012 - 4 Si 14.0000 4.11553383 1.28781249 6.11557620 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.65246433 8.28612700 8.85638987 - 7 Mg 12.0000 4.47830330 3.12272063 1.51385645 - 8 O 8.0000 0.44868587 8.52778582 1.82450579 - 9 O 8.0000 4.68208176 2.88106181 8.54574053 - 10 O 8.0000 3.41382221 7.02103477 4.00379570 - 11 O 8.0000 1.71694541 4.38781286 6.36645061 - 12 O 8.0000 1.56526710 4.64407061 0.54676132 - 13 O 8.0000 3.56550053 6.76477702 9.82348500 - 14 O 8.0000 1.73799548 1.48750115 2.46986375 - 15 O 8.0000 3.39277215 9.92134648 7.90038257 - 16 O 8.0000 4.45242797 10.76198427 3.80158077 - 17 O 8.0000 0.67833965 0.64686336 6.56866555 - 18 O 8.0000 -0.03014134 7.73413368 5.79564477 - 19 O 8.0000 5.16090896 3.67471395 4.57460155 - 20 H 1.0000 4.76406733 7.43429196 2.43528896 - 21 H 1.0000 0.36670030 3.97455567 7.93495736 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.641 -0.293 0.627 > - a2=< -0.236 11.253 0.110 > - a3=< -1.274 0.449 9.633 > - a= 6.677 b= 11.256 c= 9.728 - alpha= 86.641 beta= 92.253 gamma= 93.658 - omega= 727.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:54:49 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.641 -0.293 0.627 > - a2=< -0.236 11.253 0.110 > - a3=< -1.274 0.449 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.644 > - lattice: a= 6.677 b= 11.256 c= 9.728 - alpha= 86.641 beta= 92.253 gamma= 93.658 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62574304 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:54:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178964E+03 -0.34976E-09 0.13368E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:54:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178964E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234073668E+02 ( 0.46543E+00/electron) - hartree energy : 0.4513048509E+02 ( 0.94022E+00/electron) - exc-corr energy : -0.5266728659E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.2015618278E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1486064234E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1443455908E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4080099669E+01 ( -0.85002E-01/electron) - V_Coul (planewave) : 0.9026097018E+02 ( 0.18804E+01/electron) - V_xc. (planewave) : -0.6810096640E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496650672E+00 - - orbital energies: - 0.6033630E+00 ( 16.418eV) - 0.5908114E+00 ( 16.077eV) - 0.5776108E+00 ( 15.718eV) - 0.5528366E+00 ( 15.044eV) - 0.5453380E+00 ( 14.840eV) - 0.5274958E+00 ( 14.354eV) - 0.5155478E+00 ( 14.029eV) - 0.5060608E+00 ( 13.771eV) - 0.4899275E+00 ( 13.332eV) - 0.4811403E+00 ( 13.093eV) - 0.4609527E+00 ( 12.543eV) - 0.4582311E+00 ( 12.469eV) - 0.4509710E+00 ( 12.272eV) - 0.4445365E+00 ( 12.097eV) - 0.4315592E+00 ( 11.743eV) - 0.4306507E+00 ( 11.719eV) - 0.4080988E+00 ( 11.105eV) - 0.4016173E+00 ( 10.929eV) - 0.3861212E+00 ( 10.507eV) - 0.3528185E+00 ( 9.601eV) - 0.3368813E+00 ( 9.167eV) - 0.3365918E+00 ( 9.159eV) - 0.3309768E+00 ( 9.006eV) - 0.3066374E+00 ( 8.344eV) - 0.2990316E+00 ( 8.137eV) - 0.2950959E+00 ( 8.030eV) - 0.2851825E+00 ( 7.760eV) - 0.2693908E+00 ( 7.331eV) - 0.2522701E+00 ( 6.865eV) - 0.2325609E+00 ( 6.328eV) - 0.2091839E+00 ( 5.692eV) - 0.2026806E+00 ( 5.515eV) - 0.1775704E+00 ( 4.832eV) - 0.1744756E+00 ( 4.748eV) - 0.1672612E+00 ( 4.551eV) - 0.1349460E+00 ( 3.672eV) - -0.7739734E-01 ( -2.106eV) - -0.9047775E-01 ( -2.462eV) - -0.1401961E+00 ( -3.815eV) - -0.1463400E+00 ( -3.982eV) - -0.1586340E+00 ( -4.317eV) - -0.1851058E+00 ( -5.037eV) - -0.1852639E+00 ( -5.041eV) - -0.2350747E+00 ( -6.397eV) - -0.2519224E+00 ( -6.855eV) - -0.2872898E+00 ( -7.818eV) - -0.2968050E+00 ( -8.077eV) - -0.4015509E+00 ( -10.927eV) - - Total PSPW energy : -0.2089178964E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01029 -0.00212 0.00194 ) - 2 Si ( 0.01029 0.00212 -0.00194 ) - 3 Si ( 0.00610 -0.00291 -0.01229 ) - 4 Si ( -0.00610 0.00291 0.01229 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01229 -0.00194 0.00054 ) - 7 Mg ( -0.01229 0.00194 -0.00054 ) - 8 O ( 0.00499 0.00203 -0.01360 ) - 9 O ( -0.00499 -0.00203 0.01360 ) - 10 O ( 0.01308 0.02852 0.03089 ) - 11 O ( -0.01308 -0.02852 -0.03089 ) - 12 O ( -0.00396 -0.01230 0.03171 ) - 13 O ( 0.00396 0.01230 -0.03171 ) - 14 O ( 0.00147 -0.01048 0.01659 ) - 15 O ( -0.00147 0.01048 -0.01659 ) - 16 O ( -0.02258 0.01809 0.01041 ) - 17 O ( 0.02258 -0.01809 -0.01041 ) - 18 O ( -0.00032 -0.02237 -0.00855 ) - 19 O ( 0.00032 0.02237 0.00855 ) - 20 H ( -0.00011 0.00391 0.00237 ) - 21 H ( 0.00011 -0.00391 -0.00237 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.106945E+00 - |F|/nion = 0.509264E-02 - max|Fatom|= 0.440277E-01 ( 2.264eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04708 0.01774 -0.01126 ) - ( 0.02563 0.04097 -0.01587 ) - ( -0.01085 -0.01228 0.00614 ) - =================================================== - |S| = 0.74507E-01 - pressure = 0.314E-01 au - = 0.924E+01 Mbar - = 0.924E+03 GPa - = 0.912E+07 atm - - - dE/da = 0.04468 - dE/db = 0.04047 - dE/dc = 0.00682 - dE/dalpha = 0.16200 - dE/dbeta = 0.10399 - dE/dgamma = -0.18902 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225000E+00 - main loop : 0.550469E+01 - epilogue : 0.393860E-01 - total : 0.576908E+01 - cputime/step: 0.137617E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.354660E-01 0.886649E-02 - dot products : 0.314244E+00 0.785609E-01 - geodesic : 0.442681E-01 0.110670E-01 - ffm_dgemm : 0.142047E-01 0.355119E-02 - fmf_dgemm : 0.415096E-01 0.103774E-01 - m_diagonalize : 0.243592E-02 0.608981E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142162E-01 0.355405E-02 - local pseudopotentials : 0.505686E-02 0.126421E-02 - non-local pseudopotentials : 0.503884E+00 0.125971E+00 - hartree potentials : 0.591278E-03 0.147820E-03 - ion-ion interaction : 0.123908E+01 0.309769E+00 - structure factors : 0.320060E-01 0.800151E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.505502E-01 0.126376E-01 - queue fft : 0.187279E+00 0.468196E-01 - queue fft (serial) : 0.102216E+00 0.255539E-01 - queue fft (message passing): 0.707223E-01 0.176806E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:54:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 152 -208.91789636 -3.1D-03 0.32120 0.12493 0.00478 0.01606 11054.9 - - - Forcing step in negative mode 1 eval=-5.5D+00 grad=-1.1D-02 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:54:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995910578515 48.00000000000000 4.0894214848208321E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.295 0.632 > - a2=< -0.238 11.248 0.112 > - a3=< -1.271 0.454 9.629 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.675 b= 11.251 c= 9.723 - alpha= 86.597 beta= 92.196 gamma= 93.683 - omega= 727.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62585787 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:54:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089163634E+03 -0.17532E-04 0.31832E-02 - 20 -0.2089163948E+03 -0.26823E-06 0.90347E-06 - 30 -0.2089163953E+03 -0.44282E-08 0.71958E-08 - 40 -0.2089163953E+03 -0.91869E-09 0.87132E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:55:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089163953E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2239105496E+02 ( 0.46648E+00/electron) - hartree energy : 0.4514769807E+02 ( 0.94058E+00/electron) - exc-corr energy : -0.5267984623E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2015972787E+03 ( -0.95999E+01/ion) - - kinetic (planewave) : 0.1486672277E+03 ( 0.30972E+01/electron) - V_local (planewave) : -0.1443627172E+03 ( -0.30076E+01/electron) - V_nl (planewave) : -0.4091478970E+01 ( -0.85239E-01/electron) - V_Coul (planewave) : 0.9029539614E+02 ( 0.18812E+01/electron) - V_xc. (planewave) : -0.6811737275E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8493880911E+00 - - orbital energies: - 0.6039024E+00 ( 16.433eV) - 0.5914178E+00 ( 16.093eV) - 0.5795633E+00 ( 15.771eV) - 0.5538947E+00 ( 15.072eV) - 0.5464475E+00 ( 14.870eV) - 0.5292663E+00 ( 14.402eV) - 0.5165906E+00 ( 14.057eV) - 0.5065290E+00 ( 13.783eV) - 0.4902756E+00 ( 13.341eV) - 0.4820221E+00 ( 13.117eV) - 0.4614776E+00 ( 12.558eV) - 0.4588026E+00 ( 12.485eV) - 0.4517275E+00 ( 12.292eV) - 0.4445813E+00 ( 12.098eV) - 0.4321125E+00 ( 11.758eV) - 0.4316646E+00 ( 11.746eV) - 0.4084907E+00 ( 11.116eV) - 0.4029740E+00 ( 10.966eV) - 0.3861729E+00 ( 10.508eV) - 0.3530767E+00 ( 9.608eV) - 0.3381835E+00 ( 9.203eV) - 0.3367943E+00 ( 9.165eV) - 0.3312294E+00 ( 9.013eV) - 0.3073959E+00 ( 8.365eV) - 0.2995753E+00 ( 8.152eV) - 0.2957967E+00 ( 8.049eV) - 0.2850429E+00 ( 7.756eV) - 0.2702001E+00 ( 7.353eV) - 0.2527499E+00 ( 6.878eV) - 0.2328447E+00 ( 6.336eV) - 0.2088533E+00 ( 5.683eV) - 0.2033253E+00 ( 5.533eV) - 0.1766122E+00 ( 4.806eV) - 0.1736186E+00 ( 4.724eV) - 0.1684291E+00 ( 4.583eV) - 0.1340370E+00 ( 3.647eV) - -0.7612081E-01 ( -2.071eV) - -0.8877284E-01 ( -2.416eV) - -0.1390186E+00 ( -3.783eV) - -0.1458227E+00 ( -3.968eV) - -0.1585216E+00 ( -4.314eV) - -0.1848666E+00 ( -5.031eV) - -0.1850688E+00 ( -5.036eV) - -0.2340521E+00 ( -6.369eV) - -0.2515905E+00 ( -6.846eV) - -0.2867260E+00 ( -7.802eV) - -0.2975338E+00 ( -8.096eV) - -0.4020559E+00 ( -10.941eV) - - Total PSPW energy : -0.2089163953E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307797E+01 - main loop : 0.114276E+02 - epilogue : 0.397110E-01 - total : 0.145453E+02 - cputime/step: 0.148411E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.962150E-01 0.124955E-02 - dot products : 0.202586E+01 0.263099E-01 - geodesic : 0.207678E+01 0.269711E-01 - ffm_dgemm : 0.436988E+00 0.567517E-02 - fmf_dgemm : 0.170646E+01 0.221619E-01 - m_diagonalize : 0.404830E-01 0.525753E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.273318E+00 0.354959E-02 - local pseudopotentials : 0.695944E-03 0.903823E-05 - non-local pseudopotentials : 0.260601E+01 0.338443E-01 - hartree potentials : 0.999761E-02 0.129839E-03 - ion-ion interaction : 0.118072E+01 0.153340E-01 - structure factors : 0.868556E-01 0.112800E-02 - phase factors : 0.491142E-04 0.637847E-06 - masking and packing : 0.410523E+00 0.533147E-02 - queue fft : 0.365041E+01 0.474079E-01 - queue fft (serial) : 0.197284E+01 0.256213E-01 - queue fft (message passing): 0.139802E+01 0.181560E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:55:09 2011 <<< - Line search: - step= 0.90 grad=-1.5D-03 hess= 3.5D-03 energy= -208.916395 mode=bracket - new step= 0.21 predicted energy= -208.918051 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:55:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.111 > - a3=< -1.273 0.450 9.632 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.726 - alpha= 86.630 beta= 92.240 gamma= 93.664 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62576980 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:55:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089156045E+03 -0.10328E-04 0.18671E-02 - 20 -0.2089156230E+03 -0.15586E-06 0.52431E-06 - 30 -0.2089156233E+03 -0.24330E-08 0.40365E-08 - 40 -0.2089156233E+03 -0.75788E-09 0.36658E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:55:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089156233E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235272945E+02 ( 0.46568E+00/electron) - hartree energy : 0.4513248620E+02 ( 0.94026E+00/electron) - exc-corr energy : -0.5266979237E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015703063E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1486144113E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443437137E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4078708370E+01 ( -0.84973E-01/electron) - V_Coul (planewave) : 0.9026497240E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810423220E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8495924504E+00 - - orbital energies: - 0.6034382E+00 ( 16.421eV) - 0.5909958E+00 ( 16.082eV) - 0.5781023E+00 ( 15.731eV) - 0.5531168E+00 ( 15.051eV) - 0.5456630E+00 ( 14.848eV) - 0.5279115E+00 ( 14.365eV) - 0.5157594E+00 ( 14.035eV) - 0.5061913E+00 ( 13.774eV) - 0.4899909E+00 ( 13.333eV) - 0.4813328E+00 ( 13.098eV) - 0.4611147E+00 ( 12.548eV) - 0.4583921E+00 ( 12.474eV) - 0.4511426E+00 ( 12.276eV) - 0.4445267E+00 ( 12.096eV) - 0.4316770E+00 ( 11.747eV) - 0.4309144E+00 ( 11.726eV) - 0.4082208E+00 ( 11.108eV) - 0.4019397E+00 ( 10.937eV) - 0.3861255E+00 ( 10.507eV) - 0.3528995E+00 ( 9.603eV) - 0.3372137E+00 ( 9.176eV) - 0.3366656E+00 ( 9.161eV) - 0.3310579E+00 ( 9.009eV) - 0.3068391E+00 ( 8.350eV) - 0.2991614E+00 ( 8.141eV) - 0.2952565E+00 ( 8.034eV) - 0.2851519E+00 ( 7.759eV) - 0.2695448E+00 ( 7.335eV) - 0.2523766E+00 ( 6.868eV) - 0.2326116E+00 ( 6.330eV) - 0.2091056E+00 ( 5.690eV) - 0.2028311E+00 ( 5.519eV) - 0.1773581E+00 ( 4.826eV) - 0.1742759E+00 ( 4.742eV) - 0.1675747E+00 ( 4.560eV) - 0.1347390E+00 ( 3.666eV) - -0.7713802E-01 ( -2.099eV) - -0.9009937E-01 ( -2.452eV) - -0.1399441E+00 ( -3.808eV) - -0.1462179E+00 ( -3.979eV) - -0.1586089E+00 ( -4.316eV) - -0.1851140E+00 ( -5.037eV) - -0.1851895E+00 ( -5.039eV) - -0.2348672E+00 ( -6.391eV) - -0.2518671E+00 ( -6.854eV) - -0.2871586E+00 ( -7.814eV) - -0.2969733E+00 ( -8.081eV) - -0.4016757E+00 ( -10.930eV) - - Total PSPW energy : -0.2089156233E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307862E+01 - main loop : 0.112211E+02 - epilogue : 0.396020E-01 - total : 0.143393E+02 - cputime/step: 0.151636E+00 ( 74 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.929320E-01 0.125584E-02 - dot products : 0.202839E+01 0.274107E-01 - geodesic : 0.216324E+01 0.292329E-01 - ffm_dgemm : 0.424333E+00 0.573423E-02 - fmf_dgemm : 0.165096E+01 0.223102E-01 - m_diagonalize : 0.392063E-01 0.529814E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.262243E+00 0.354382E-02 - local pseudopotentials : 0.725031E-03 0.979771E-05 - non-local pseudopotentials : 0.251607E+01 0.340009E-01 - hartree potentials : 0.959110E-02 0.129609E-03 - ion-ion interaction : 0.118101E+01 0.159596E-01 - structure factors : 0.858052E-01 0.115953E-02 - phase factors : 0.507832E-04 0.686259E-06 - masking and packing : 0.394557E+00 0.533185E-02 - queue fft : 0.350913E+01 0.474207E-01 - queue fft (serial) : 0.189757E+01 0.256428E-01 - queue fft (message passing): 0.134246E+01 0.181413E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:55:24 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:55:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.449 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.638 beta= 92.250 gamma= 93.659 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62574973 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:55:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089179716E+03 -0.68279E-06 0.10054E-03 - 20 -0.2089179728E+03 -0.97625E-08 0.33872E-07 - 30 -0.2089179728E+03 -0.89227E-09 0.26198E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:55:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089179728E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234368942E+02 ( 0.46549E+00/electron) - hartree energy : 0.4513161958E+02 ( 0.94024E+00/electron) - exc-corr energy : -0.5266805345E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015639583E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1486104546E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443469459E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4081089296E+01 ( -0.85023E-01/electron) - V_Coul (planewave) : 0.9026323916E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810196911E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496492761E+00 - - orbital energies: - 0.6033998E+00 ( 16.419eV) - 0.5908423E+00 ( 16.078eV) - 0.5777219E+00 ( 15.721eV) - 0.5528971E+00 ( 15.045eV) - 0.5453976E+00 ( 14.841eV) - 0.5275991E+00 ( 14.357eV) - 0.5156118E+00 ( 14.031eV) - 0.5060869E+00 ( 13.771eV) - 0.4899487E+00 ( 13.332eV) - 0.4811937E+00 ( 13.094eV) - 0.4609786E+00 ( 12.544eV) - 0.4582628E+00 ( 12.470eV) - 0.4510166E+00 ( 12.273eV) - 0.4445399E+00 ( 12.097eV) - 0.4315938E+00 ( 11.744eV) - 0.4307086E+00 ( 11.720eV) - 0.4081200E+00 ( 11.106eV) - 0.4016966E+00 ( 10.931eV) - 0.3861253E+00 ( 10.507eV) - 0.3528311E+00 ( 9.601eV) - 0.3369545E+00 ( 9.169eV) - 0.3366021E+00 ( 9.159eV) - 0.3309908E+00 ( 9.007eV) - 0.3066797E+00 ( 8.345eV) - 0.2990636E+00 ( 8.138eV) - 0.2951368E+00 ( 8.031eV) - 0.2851760E+00 ( 7.760eV) - 0.2694410E+00 ( 7.332eV) - 0.2522991E+00 ( 6.865eV) - 0.2325790E+00 ( 6.329eV) - 0.2091646E+00 ( 5.692eV) - 0.2027180E+00 ( 5.516eV) - 0.1775136E+00 ( 4.830eV) - 0.1744257E+00 ( 4.746eV) - 0.1673273E+00 ( 4.553eV) - 0.1348929E+00 ( 3.671eV) - -0.7731822E-01 ( -2.104eV) - -0.9037556E-01 ( -2.459eV) - -0.1401283E+00 ( -3.813eV) - -0.1463067E+00 ( -3.981eV) - -0.1586274E+00 ( -4.317eV) - -0.1851022E+00 ( -5.037eV) - -0.1852389E+00 ( -5.041eV) - -0.2350107E+00 ( -6.395eV) - -0.2519008E+00 ( -6.855eV) - -0.2872566E+00 ( -7.817eV) - -0.2968475E+00 ( -8.078eV) - -0.4015793E+00 ( -10.928eV) - - Total PSPW energy : -0.2089179728E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306772E+01 - main loop : 0.899370E+01 - epilogue : 0.393429E-01 - total : 0.121008E+02 - cputime/step: 0.147438E+00 ( 61 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.779760E-01 0.127829E-02 - dot products : 0.164735E+01 0.270057E-01 - geodesic : 0.171700E+01 0.281476E-01 - ffm_dgemm : 0.336285E+00 0.551287E-02 - fmf_dgemm : 0.130136E+01 0.213337E-01 - m_diagonalize : 0.315971E-01 0.517986E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.216101E+00 0.354264E-02 - local pseudopotentials : 0.636101E-03 0.104279E-04 - non-local pseudopotentials : 0.201335E+01 0.330057E-01 - hartree potentials : 0.803208E-02 0.131674E-03 - ion-ion interaction : 0.885724E+00 0.145201E-01 - structure factors : 0.673430E-01 0.110398E-02 - phase factors : 0.479221E-04 0.785609E-06 - masking and packing : 0.327962E+00 0.537643E-02 - queue fft : 0.285708E+01 0.468374E-01 - queue fft (serial) : 0.155481E+01 0.254888E-01 - queue fft (message passing): 0.108381E+01 0.177674E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:55:36 2011 <<< -warning: line search wanted E= -208.918051 found E= -208.915623 Backtracked to alpha= 0.05 - - -------- - Step 153 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18136230 5.10063635 3.38911805 - 2 Si 14.0000 3.94927243 6.30816478 6.98129046 - 3 Si 14.0000 1.01520954 10.12086118 4.25479347 - 4 Si 14.0000 4.11542520 1.28793995 6.11561504 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.65271985 8.28593631 8.85624121 - 7 Mg 12.0000 4.47791488 3.12286482 1.51416731 - 8 O 8.0000 0.44880945 8.52764000 1.82465939 - 9 O 8.0000 4.68182529 2.88116114 8.54574912 - 10 O 8.0000 3.41387098 7.02101726 4.00427563 - 11 O 8.0000 1.71676376 4.38778388 6.36613288 - 12 O 8.0000 1.56507119 4.64357911 0.54683068 - 13 O 8.0000 3.56556355 6.76522203 9.82357784 - 14 O 8.0000 1.73847020 1.48752221 2.47035378 - 15 O 8.0000 3.39216453 9.92127893 7.90005474 - 16 O 8.0000 4.45311991 10.76193876 3.80169763 - 17 O 8.0000 0.67751483 0.64686238 6.56871088 - 18 O 8.0000 -0.03028413 7.73405287 5.79546617 - 19 O 8.0000 5.16091887 3.67474826 4.57494235 - 20 H 1.0000 4.76388964 7.43474608 2.43672955 - 21 H 1.0000 0.36674510 3.97405505 7.93367897 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.449 9.633 > - a= 6.676 b= 11.255 c= 9.727 - alpha= 86.638 beta= 92.250 gamma= 93.659 - omega= 727.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:55:36 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.449 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.638 beta= 92.250 gamma= 93.659 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62574973 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:55:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089179728E+03 -0.35649E-09 0.38190E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:55:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089179728E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234368956E+02 ( 0.46549E+00/electron) - hartree energy : 0.4513161973E+02 ( 0.94024E+00/electron) - exc-corr energy : -0.5266805349E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015639583E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1486104548E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443469461E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4081089414E+01 ( -0.85023E-01/electron) - V_Coul (planewave) : 0.9026323947E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810196918E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496492754E+00 - - orbital energies: - 0.6033997E+00 ( 16.419eV) - 0.5908423E+00 ( 16.078eV) - 0.5777219E+00 ( 15.721eV) - 0.5528970E+00 ( 15.045eV) - 0.5453976E+00 ( 14.841eV) - 0.5275991E+00 ( 14.357eV) - 0.5156118E+00 ( 14.031eV) - 0.5060869E+00 ( 13.771eV) - 0.4899487E+00 ( 13.332eV) - 0.4811937E+00 ( 13.094eV) - 0.4609787E+00 ( 12.544eV) - 0.4582628E+00 ( 12.470eV) - 0.4510167E+00 ( 12.273eV) - 0.4445399E+00 ( 12.097eV) - 0.4315938E+00 ( 11.744eV) - 0.4307086E+00 ( 11.720eV) - 0.4081200E+00 ( 11.106eV) - 0.4016966E+00 ( 10.931eV) - 0.3861253E+00 ( 10.507eV) - 0.3528311E+00 ( 9.601eV) - 0.3369544E+00 ( 9.169eV) - 0.3366021E+00 ( 9.159eV) - 0.3309908E+00 ( 9.007eV) - 0.3066797E+00 ( 8.345eV) - 0.2990636E+00 ( 8.138eV) - 0.2951368E+00 ( 8.031eV) - 0.2851760E+00 ( 7.760eV) - 0.2694410E+00 ( 7.332eV) - 0.2522991E+00 ( 6.865eV) - 0.2325791E+00 ( 6.329eV) - 0.2091646E+00 ( 5.692eV) - 0.2027181E+00 ( 5.516eV) - 0.1775136E+00 ( 4.830eV) - 0.1744257E+00 ( 4.746eV) - 0.1673273E+00 ( 4.553eV) - 0.1348929E+00 ( 3.671eV) - -0.7731827E-01 ( -2.104eV) - -0.9037556E-01 ( -2.459eV) - -0.1401283E+00 ( -3.813eV) - -0.1463067E+00 ( -3.981eV) - -0.1586274E+00 ( -4.317eV) - -0.1851022E+00 ( -5.037eV) - -0.1852389E+00 ( -5.041eV) - -0.2350108E+00 ( -6.395eV) - -0.2519008E+00 ( -6.855eV) - -0.2872566E+00 ( -7.817eV) - -0.2968474E+00 ( -8.078eV) - -0.4015793E+00 ( -10.928eV) - - Total PSPW energy : -0.2089179728E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.01013 -0.00204 0.00188 ) - 2 Si ( 0.01013 0.00204 -0.00188 ) - 3 Si ( 0.00612 -0.00280 -0.01217 ) - 4 Si ( -0.00612 0.00280 0.01217 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01215 -0.00196 0.00056 ) - 7 Mg ( -0.01215 0.00196 -0.00056 ) - 8 O ( 0.00498 0.00193 -0.01371 ) - 9 O ( -0.00498 -0.00193 0.01371 ) - 10 O ( 0.01303 0.02848 0.03084 ) - 11 O ( -0.01303 -0.02848 -0.03084 ) - 12 O ( -0.00396 -0.01206 0.03167 ) - 13 O ( 0.00396 0.01206 -0.03167 ) - 14 O ( 0.00125 -0.01055 0.01662 ) - 15 O ( -0.00125 0.01055 -0.01662 ) - 16 O ( -0.02276 0.01795 0.01047 ) - 17 O ( 0.02276 -0.01795 -0.01047 ) - 18 O ( -0.00028 -0.02236 -0.00839 ) - 19 O ( 0.00028 0.02236 0.00839 ) - 20 H ( -0.00010 0.00388 0.00232 ) - 21 H ( 0.00010 -0.00388 -0.00232 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.106753E+00 - |F|/nion = 0.508346E-02 - max|Fatom|= 0.439569E-01 ( 2.260eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04677 0.01765 -0.01113 ) - ( 0.02553 0.04080 -0.01574 ) - ( -0.01071 -0.01217 0.00603 ) - =================================================== - |S| = 0.74066E-01 - pressure = 0.312E-01 au - = 0.918E+01 Mbar - = 0.918E+03 GPa - = 0.906E+07 atm - - - dE/da = 0.04439 - dE/db = 0.04030 - dE/dc = 0.00670 - dE/dalpha = 0.16063 - dE/dbeta = 0.10284 - dE/dgamma = -0.18823 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224741E+00 - main loop : 0.551289E+01 - epilogue : 0.395050E-01 - total : 0.577714E+01 - cputime/step: 0.137822E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.349567E-01 0.873917E-02 - dot products : 0.314115E+00 0.785287E-01 - geodesic : 0.442400E-01 0.110600E-01 - ffm_dgemm : 0.143332E-01 0.358331E-02 - fmf_dgemm : 0.415213E-01 0.103803E-01 - m_diagonalize : 0.238013E-02 0.595033E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141842E-01 0.354606E-02 - local pseudopotentials : 0.501728E-02 0.125432E-02 - non-local pseudopotentials : 0.503015E+00 0.125754E+00 - hartree potentials : 0.591516E-03 0.147879E-03 - ion-ion interaction : 0.123929E+01 0.309822E+00 - structure factors : 0.319383E-01 0.798458E-02 - phase factors : 0.557899E-04 0.139475E-04 - masking and packing : 0.501256E-01 0.125314E-01 - queue fft : 0.187522E+00 0.468805E-01 - queue fft (serial) : 0.102112E+00 0.255279E-01 - queue fft (message passing): 0.710635E-01 0.177659E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:55:42 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 153 -208.91797279 -7.6D-05 0.32084 0.12468 0.00009 0.00032 11101.7 - ok ok - - Forcing step in negative mode 1 eval=-6.6D+00 grad=-5.0D-03 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:55:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987780361066 47.99999999999999 1.2219638934141130E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.296 0.635 > - a2=< -0.240 11.244 0.114 > - a3=< -1.270 0.458 9.626 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.673 b= 11.247 c= 9.720 - alpha= 86.561 beta= 92.160 gamma= 93.704 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62594628 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:55:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089112937E+03 -0.26710E-04 0.50099E-02 - 20 -0.2089113409E+03 -0.42052E-06 0.13003E-05 - 30 -0.2089113417E+03 -0.72518E-08 0.12376E-07 - 40 -0.2089113417E+03 -0.78909E-09 0.21675E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:55:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089113417E+03 ( -0.99482E+01/ion) - total orbital energy: 0.2243286966E+02 ( 0.46735E+00/electron) - hartree energy : 0.4514281630E+02 ( 0.94048E+00/electron) - exc-corr energy : -0.5268987714E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2016419332E+03 ( -0.96020E+01/ion) - - kinetic (planewave) : 0.1487098810E+03 ( 0.30981E+01/electron) - V_local (planewave) : -0.1443379208E+03 ( -0.30070E+01/electron) - V_nl (planewave) : -0.4094307875E+01 ( -0.85298E-01/electron) - V_Coul (planewave) : 0.9028563260E+02 ( 0.18810E+01/electron) - V_xc. (planewave) : -0.6813041521E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8491501068E+00 - - orbital energies: - 0.6046218E+00 ( 16.453eV) - 0.5920787E+00 ( 16.111eV) - 0.5806965E+00 ( 15.802eV) - 0.5545905E+00 ( 15.091eV) - 0.5470497E+00 ( 14.886eV) - 0.5300519E+00 ( 14.424eV) - 0.5173229E+00 ( 14.077eV) - 0.5074643E+00 ( 13.809eV) - 0.4908204E+00 ( 13.356eV) - 0.4828059E+00 ( 13.138eV) - 0.4618324E+00 ( 12.567eV) - 0.4592819E+00 ( 12.498eV) - 0.4525866E+00 ( 12.316eV) - 0.4449972E+00 ( 12.109eV) - 0.4327190E+00 ( 11.775eV) - 0.4323992E+00 ( 11.766eV) - 0.4086267E+00 ( 11.119eV) - 0.4037469E+00 ( 10.987eV) - 0.3865234E+00 ( 10.518eV) - 0.3532415E+00 ( 9.612eV) - 0.3389733E+00 ( 9.224eV) - 0.3369358E+00 ( 9.169eV) - 0.3313915E+00 ( 9.018eV) - 0.3076937E+00 ( 8.373eV) - 0.3001411E+00 ( 8.167eV) - 0.2962409E+00 ( 8.061eV) - 0.2852358E+00 ( 7.762eV) - 0.2708945E+00 ( 7.371eV) - 0.2530806E+00 ( 6.887eV) - 0.2332334E+00 ( 6.347eV) - 0.2091275E+00 ( 5.691eV) - 0.2036487E+00 ( 5.542eV) - 0.1762348E+00 ( 4.796eV) - 0.1733358E+00 ( 4.717eV) - 0.1692043E+00 ( 4.604eV) - 0.1335976E+00 ( 3.635eV) - -0.7517461E-01 ( -2.046eV) - -0.8763482E-01 ( -2.385eV) - -0.1383047E+00 ( -3.763eV) - -0.1455417E+00 ( -3.960eV) - -0.1585457E+00 ( -4.314eV) - -0.1847153E+00 ( -5.026eV) - -0.1848004E+00 ( -5.029eV) - -0.2333973E+00 ( -6.351eV) - -0.2513435E+00 ( -6.839eV) - -0.2863894E+00 ( -7.793eV) - -0.2978352E+00 ( -8.105eV) - -0.4023091E+00 ( -10.947eV) - - Total PSPW energy : -0.2089113417E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307899E+01 - main loop : 0.119675E+02 - epilogue : 0.399239E-01 - total : 0.150864E+02 - cputime/step: 0.147747E+00 ( 81 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103464E+00 0.127733E-02 - dot products : 0.212567E+01 0.262428E-01 - geodesic : 0.220142E+01 0.271781E-01 - ffm_dgemm : 0.460971E+00 0.569100E-02 - fmf_dgemm : 0.180546E+01 0.222896E-01 - m_diagonalize : 0.424383E-01 0.523929E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.287197E+00 0.354564E-02 - local pseudopotentials : 0.700951E-03 0.865371E-05 - non-local pseudopotentials : 0.272172E+01 0.336015E-01 - hartree potentials : 0.108349E-01 0.133765E-03 - ion-ion interaction : 0.118127E+01 0.145835E-01 - structure factors : 0.887365E-01 0.109551E-02 - phase factors : 0.479221E-04 0.591631E-06 - masking and packing : 0.433914E+00 0.535696E-02 - queue fft : 0.387116E+01 0.477921E-01 - queue fft (serial) : 0.208243E+01 0.257090E-01 - queue fft (message passing): 0.148228E+01 0.182997E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:55:57 2011 <<< - Line search: - step= 0.90 grad=-2.9D-03 hess= 1.1D-02 energy= -208.911342 mode=bracket - new step= 0.13 predicted energy= -208.918152 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:55:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.237 11.251 0.111 > - a3=< -1.273 0.451 9.632 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.254 c= 9.726 - alpha= 86.627 beta= 92.237 gamma= 93.665 - omega= 727.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62577701 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:56:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089157139E+03 -0.22086E-04 0.37021E-02 - 20 -0.2089157527E+03 -0.33576E-06 0.10593E-05 - 30 -0.2089157534E+03 -0.57991E-08 0.99458E-08 - 40 -0.2089157534E+03 -0.93620E-09 0.14237E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:56:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089157534E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235634278E+02 ( 0.46576E+00/electron) - hartree energy : 0.4513175571E+02 ( 0.94024E+00/electron) - exc-corr energy : -0.5267078020E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015750785E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1486197236E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1443414472E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4079926843E+01 ( -0.84998E-01/electron) - V_Coul (planewave) : 0.9026351142E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810551817E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8495735139E+00 - - orbital energies: - 0.6035206E+00 ( 16.423eV) - 0.5910675E+00 ( 16.084eV) - 0.5781805E+00 ( 15.733eV) - 0.5531827E+00 ( 15.053eV) - 0.5457076E+00 ( 14.850eV) - 0.5279416E+00 ( 14.366eV) - 0.5158259E+00 ( 14.036eV) - 0.5062790E+00 ( 13.777eV) - 0.4900318E+00 ( 13.335eV) - 0.4813899E+00 ( 13.099eV) - 0.4611408E+00 ( 12.548eV) - 0.4584422E+00 ( 12.475eV) - 0.4512010E+00 ( 12.278eV) - 0.4445450E+00 ( 12.097eV) - 0.4317441E+00 ( 11.748eV) - 0.4309531E+00 ( 11.727eV) - 0.4082304E+00 ( 11.109eV) - 0.4019925E+00 ( 10.939eV) - 0.3861619E+00 ( 10.508eV) - 0.3529110E+00 ( 9.603eV) - 0.3372681E+00 ( 9.178eV) - 0.3366805E+00 ( 9.162eV) - 0.3310834E+00 ( 9.009eV) - 0.3068492E+00 ( 8.350eV) - 0.2992136E+00 ( 8.142eV) - 0.2952840E+00 ( 8.035eV) - 0.2851687E+00 ( 7.760eV) - 0.2696021E+00 ( 7.336eV) - 0.2523951E+00 ( 6.868eV) - 0.2326436E+00 ( 6.331eV) - 0.2091496E+00 ( 5.691eV) - 0.2028447E+00 ( 5.520eV) - 0.1773543E+00 ( 4.826eV) - 0.1742845E+00 ( 4.743eV) - 0.1676307E+00 ( 4.561eV) - 0.1347195E+00 ( 3.666eV) - -0.7705803E-01 ( -2.097eV) - -0.9000840E-01 ( -2.449eV) - -0.1398969E+00 ( -3.807eV) - -0.1461823E+00 ( -3.978eV) - -0.1586095E+00 ( -4.316eV) - -0.1850718E+00 ( -5.036eV) - -0.1851785E+00 ( -5.039eV) - -0.2348173E+00 ( -6.390eV) - -0.2518449E+00 ( -6.853eV) - -0.2871290E+00 ( -7.813eV) - -0.2969732E+00 ( -8.081eV) - -0.4016794E+00 ( -10.930eV) - - Total PSPW energy : -0.2089157534E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307031E+01 - main loop : 0.118723E+02 - epilogue : 0.399048E-01 - total : 0.149825E+02 - cputime/step: 0.150282E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.989144E-01 0.125208E-02 - dot products : 0.216257E+01 0.273743E-01 - geodesic : 0.231332E+01 0.292826E-01 - ffm_dgemm : 0.450816E+00 0.570654E-02 - fmf_dgemm : 0.175974E+01 0.222752E-01 - m_diagonalize : 0.414641E-01 0.524862E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.280083E+00 0.354536E-02 - local pseudopotentials : 0.634909E-03 0.803682E-05 - non-local pseudopotentials : 0.266455E+01 0.337285E-01 - hartree potentials : 0.101621E-01 0.128634E-03 - ion-ion interaction : 0.118143E+01 0.149547E-01 - structure factors : 0.875516E-01 0.110825E-02 - phase factors : 0.550747E-04 0.697148E-06 - masking and packing : 0.421459E+00 0.533493E-02 - queue fft : 0.374843E+01 0.474485E-01 - queue fft (serial) : 0.202488E+01 0.256314E-01 - queue fft (message passing): 0.143563E+01 0.181726E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:56:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:56:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.635 beta= 92.246 gamma= 93.661 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62575654 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:56:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089180612E+03 -0.40365E-06 0.57898E-04 - 20 -0.2089180619E+03 -0.57426E-08 0.19138E-07 - 30 -0.2089180619E+03 -0.77715E-09 0.15578E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:56:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089180619E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234679658E+02 ( 0.46556E+00/electron) - hartree energy : 0.4513227965E+02 ( 0.94026E+00/electron) - exc-corr energy : -0.5266887391E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015667454E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1486147987E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443473876E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4082133352E+01 ( -0.85044E-01/electron) - V_Coul (planewave) : 0.9026455931E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810304048E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496327635E+00 - - orbital energies: - 0.6034473E+00 ( 16.421eV) - 0.5908834E+00 ( 16.079eV) - 0.5778245E+00 ( 15.724eV) - 0.5529585E+00 ( 15.047eV) - 0.5454533E+00 ( 14.843eV) - 0.5276840E+00 ( 14.359eV) - 0.5156763E+00 ( 14.032eV) - 0.5061285E+00 ( 13.773eV) - 0.4899748E+00 ( 13.333eV) - 0.4812478E+00 ( 13.096eV) - 0.4610047E+00 ( 12.545eV) - 0.4582990E+00 ( 12.471eV) - 0.4510654E+00 ( 12.274eV) - 0.4445471E+00 ( 12.097eV) - 0.4316363E+00 ( 11.746eV) - 0.4307614E+00 ( 11.722eV) - 0.4081381E+00 ( 11.106eV) - 0.4017692E+00 ( 10.933eV) - 0.3861373E+00 ( 10.507eV) - 0.3528435E+00 ( 9.601eV) - 0.3370227E+00 ( 9.171eV) - 0.3366134E+00 ( 9.160eV) - 0.3310076E+00 ( 9.007eV) - 0.3067139E+00 ( 8.346eV) - 0.2991004E+00 ( 8.139eV) - 0.2951746E+00 ( 8.032eV) - 0.2851752E+00 ( 7.760eV) - 0.2694928E+00 ( 7.333eV) - 0.2523253E+00 ( 6.866eV) - 0.2326008E+00 ( 6.329eV) - 0.2091611E+00 ( 5.692eV) - 0.2027497E+00 ( 5.517eV) - 0.1774701E+00 ( 4.829eV) - 0.1743903E+00 ( 4.745eV) - 0.1673906E+00 ( 4.555eV) - 0.1348481E+00 ( 3.669eV) - -0.7723941E-01 ( -2.102eV) - -0.9027619E-01 ( -2.457eV) - -0.1400655E+00 ( -3.811eV) - -0.1462732E+00 ( -3.980eV) - -0.1586227E+00 ( -4.316eV) - -0.1850892E+00 ( -5.037eV) - -0.1852174E+00 ( -5.040eV) - -0.2349508E+00 ( -6.393eV) - -0.2518791E+00 ( -6.854eV) - -0.2872241E+00 ( -7.816eV) - -0.2968793E+00 ( -8.079eV) - -0.4016016E+00 ( -10.928eV) - - Total PSPW energy : -0.2089180619E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306778E+01 - main loop : 0.873785E+01 - epilogue : 0.400782E-01 - total : 0.118457E+02 - cputime/step: 0.148099E+00 ( 59 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.755608E-01 0.128069E-02 - dot products : 0.159755E+01 0.270771E-01 - geodesic : 0.165804E+01 0.281024E-01 - ffm_dgemm : 0.323734E+00 0.548701E-02 - fmf_dgemm : 0.125245E+01 0.212280E-01 - m_diagonalize : 0.304532E-01 0.516156E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208930E+00 0.354119E-02 - local pseudopotentials : 0.632048E-03 0.107127E-04 - non-local pseudopotentials : 0.195756E+01 0.331790E-01 - hartree potentials : 0.772786E-02 0.130981E-03 - ion-ion interaction : 0.886198E+00 0.150203E-01 - structure factors : 0.664907E-01 0.112696E-02 - phase factors : 0.491142E-04 0.832445E-06 - masking and packing : 0.318346E+00 0.539570E-02 - queue fft : 0.276512E+01 0.468664E-01 - queue fft (serial) : 0.150487E+01 0.255062E-01 - queue fft (message passing): 0.104894E+01 0.177786E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:56:24 2011 <<< -warning: line search wanted E= -208.918152 found E= -208.915753 Backtracked to alpha= 0.03 - - -------- - Step 154 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18094358 5.10101401 3.38904907 - 2 Si 14.0000 3.94954108 6.30771676 6.98152429 - 3 Si 14.0000 1.01518515 10.12064501 4.25475565 - 4 Si 14.0000 4.11529951 1.28808576 6.11581771 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.65296330 8.28575107 8.85611871 - 7 Mg 12.0000 4.47752135 3.12297970 1.51445466 - 8 O 8.0000 0.44883467 8.52748193 1.82478634 - 9 O 8.0000 4.68164998 2.88124884 8.54578702 - 10 O 8.0000 3.41392778 7.02092021 4.00464164 - 11 O 8.0000 1.71655687 4.38781056 6.36593172 - 12 O 8.0000 1.56491879 4.64312854 0.54695223 - 13 O 8.0000 3.56556586 6.76560223 9.82362114 - 14 O 8.0000 1.73886533 1.48752897 2.47074860 - 15 O 8.0000 3.39161932 9.92120179 7.89982476 - 16 O 8.0000 4.45347447 10.76193491 3.80185407 - 17 O 8.0000 0.67701018 0.64679585 6.56871930 - 18 O 8.0000 -0.03032618 7.73394578 5.79528550 - 19 O 8.0000 5.16081083 3.67478499 4.57528786 - 20 H 1.0000 4.76359391 7.43516430 2.43791552 - 21 H 1.0000 0.36689074 3.97356647 7.93265784 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.450 9.633 > - a= 6.676 b= 11.255 c= 9.727 - alpha= 86.635 beta= 92.246 gamma= 93.661 - omega= 727.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:56:24 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.635 beta= 92.246 gamma= 93.661 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62575654 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:56:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089180619E+03 -0.35186E-09 0.40218E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:56:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089180619E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234679662E+02 ( 0.46556E+00/electron) - hartree energy : 0.4513227969E+02 ( 0.94026E+00/electron) - exc-corr energy : -0.5266887390E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015667454E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1486147991E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443473879E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4082133533E+01 ( -0.85044E-01/electron) - V_Coul (planewave) : 0.9026455939E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810304047E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496327637E+00 - - orbital energies: - 0.6034472E+00 ( 16.421eV) - 0.5908835E+00 ( 16.079eV) - 0.5778245E+00 ( 15.724eV) - 0.5529584E+00 ( 15.047eV) - 0.5454533E+00 ( 14.843eV) - 0.5276840E+00 ( 14.359eV) - 0.5156763E+00 ( 14.032eV) - 0.5061285E+00 ( 13.773eV) - 0.4899748E+00 ( 13.333eV) - 0.4812478E+00 ( 13.096eV) - 0.4610047E+00 ( 12.545eV) - 0.4582990E+00 ( 12.471eV) - 0.4510654E+00 ( 12.274eV) - 0.4445471E+00 ( 12.097eV) - 0.4316363E+00 ( 11.746eV) - 0.4307614E+00 ( 11.722eV) - 0.4081381E+00 ( 11.106eV) - 0.4017692E+00 ( 10.933eV) - 0.3861373E+00 ( 10.507eV) - 0.3528436E+00 ( 9.601eV) - 0.3370227E+00 ( 9.171eV) - 0.3366134E+00 ( 9.160eV) - 0.3310076E+00 ( 9.007eV) - 0.3067139E+00 ( 8.346eV) - 0.2991004E+00 ( 8.139eV) - 0.2951746E+00 ( 8.032eV) - 0.2851752E+00 ( 7.760eV) - 0.2694928E+00 ( 7.333eV) - 0.2523253E+00 ( 6.866eV) - 0.2326008E+00 ( 6.329eV) - 0.2091611E+00 ( 5.692eV) - 0.2027497E+00 ( 5.517eV) - 0.1774702E+00 ( 4.829eV) - 0.1743903E+00 ( 4.745eV) - 0.1673906E+00 ( 4.555eV) - 0.1348482E+00 ( 3.669eV) - -0.7723945E-01 ( -2.102eV) - -0.9027620E-01 ( -2.457eV) - -0.1400655E+00 ( -3.811eV) - -0.1462732E+00 ( -3.980eV) - -0.1586227E+00 ( -4.316eV) - -0.1850892E+00 ( -5.037eV) - -0.1852174E+00 ( -5.040eV) - -0.2349508E+00 ( -6.393eV) - -0.2518791E+00 ( -6.854eV) - -0.2872241E+00 ( -7.816eV) - -0.2968793E+00 ( -8.079eV) - -0.4016016E+00 ( -10.928eV) - - Total PSPW energy : -0.2089180619E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00997 -0.00197 0.00182 ) - 2 Si ( 0.00997 0.00197 -0.00182 ) - 3 Si ( 0.00614 -0.00268 -0.01200 ) - 4 Si ( -0.00614 0.00268 0.01200 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01202 -0.00198 0.00058 ) - 7 Mg ( -0.01202 0.00198 -0.00058 ) - 8 O ( 0.00499 0.00181 -0.01384 ) - 9 O ( -0.00499 -0.00181 0.01384 ) - 10 O ( 0.01296 0.02846 0.03081 ) - 11 O ( -0.01296 -0.02846 -0.03081 ) - 12 O ( -0.00397 -0.01184 0.03163 ) - 13 O ( 0.00397 0.01184 -0.03163 ) - 14 O ( 0.00103 -0.01060 0.01662 ) - 15 O ( -0.00103 0.01060 -0.01662 ) - 16 O ( -0.02288 0.01780 0.01054 ) - 17 O ( 0.02288 -0.01780 -0.01054 ) - 18 O ( -0.00025 -0.02232 -0.00825 ) - 19 O ( 0.00025 0.02232 0.00825 ) - 20 H ( -0.00009 0.00383 0.00228 ) - 21 H ( 0.00009 -0.00383 -0.00228 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.106531E+00 - |F|/nion = 0.507290E-02 - max|Fatom|= 0.439010E-01 ( 2.257eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04647 0.01758 -0.01102 ) - ( 0.02545 0.04060 -0.01560 ) - ( -0.01060 -0.01205 0.00589 ) - =================================================== - |S| = 0.73629E-01 - pressure = 0.310E-01 au - = 0.912E+01 Mbar - = 0.912E+03 GPa - = 0.900E+07 atm - - - dE/da = 0.04410 - dE/db = 0.04010 - dE/dc = 0.00656 - dE/dalpha = 0.15917 - dE/dbeta = 0.10197 - dE/dgamma = -0.18756 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224794E+00 - main loop : 0.551058E+01 - epilogue : 0.391700E-01 - total : 0.577454E+01 - cputime/step: 0.137765E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.351741E-01 0.879353E-02 - dot products : 0.314437E+00 0.786093E-01 - geodesic : 0.440950E-01 0.110238E-01 - ffm_dgemm : 0.144091E-01 0.360227E-02 - fmf_dgemm : 0.414984E-01 0.103746E-01 - m_diagonalize : 0.234509E-02 0.586271E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141776E-01 0.354439E-02 - local pseudopotentials : 0.532699E-02 0.133175E-02 - non-local pseudopotentials : 0.504615E+00 0.126154E+00 - hartree potentials : 0.562191E-03 0.140548E-03 - ion-ion interaction : 0.123836E+01 0.309590E+00 - structure factors : 0.321538E-01 0.803846E-02 - phase factors : 0.541210E-04 0.135303E-04 - masking and packing : 0.500274E-01 0.125068E-01 - queue fft : 0.187289E+00 0.468224E-01 - queue fft (serial) : 0.101913E+00 0.254784E-01 - queue fft (message passing): 0.710897E-01 0.177724E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:56:29 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 154 -208.91806190 -8.9D-05 0.32061 0.12441 0.00008 0.00031 11149.4 - ok ok - - Forcing step in negative mode 1 eval=-7.9D+00 grad=-3.7D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:56:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983526475429 48.00000000000000 1.6473524571125608E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.296 0.637 > - a2=< -0.241 11.241 0.115 > - a3=< -1.269 0.460 9.625 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.672 b= 11.244 c= 9.719 - alpha= 86.546 beta= 92.145 gamma= 93.713 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62600074 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:56:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089076604E+03 -0.37164E-04 0.72014E-02 - 20 -0.2089077247E+03 -0.58048E-06 0.17168E-05 - 30 -0.2089077258E+03 -0.10576E-07 0.19109E-07 - 40 -0.2089077258E+03 -0.75811E-09 0.36171E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:56:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089077258E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2245316781E+02 ( 0.46777E+00/electron) - hartree energy : 0.4514508507E+02 ( 0.94052E+00/electron) - exc-corr energy : -0.5269561091E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2016581215E+03 ( -0.96028E+01/ion) - - kinetic (planewave) : 0.1487348253E+03 ( 0.30986E+01/electron) - V_local (planewave) : -0.1443364458E+03 ( -0.30070E+01/electron) - V_nl (planewave) : -0.4097458040E+01 ( -0.85364E-01/electron) - V_Coul (planewave) : 0.9029017014E+02 ( 0.18810E+01/electron) - V_xc. (planewave) : -0.6813792383E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8490389338E+00 - - orbital energies: - 0.6053810E+00 ( 16.473eV) - 0.5924913E+00 ( 16.123eV) - 0.5815471E+00 ( 15.825eV) - 0.5549112E+00 ( 15.100eV) - 0.5472377E+00 ( 14.891eV) - 0.5304529E+00 ( 14.434eV) - 0.5178510E+00 ( 14.092eV) - 0.5084136E+00 ( 13.835eV) - 0.4909790E+00 ( 13.360eV) - 0.4831616E+00 ( 13.148eV) - 0.4619377E+00 ( 12.570eV) - 0.4596110E+00 ( 12.507eV) - 0.4530934E+00 ( 12.329eV) - 0.4449366E+00 ( 12.107eV) - 0.4332745E+00 ( 11.790eV) - 0.4328043E+00 ( 11.777eV) - 0.4084186E+00 ( 11.114eV) - 0.4042416E+00 ( 11.000eV) - 0.3866308E+00 ( 10.521eV) - 0.3532338E+00 ( 9.612eV) - 0.3395376E+00 ( 9.239eV) - 0.3369988E+00 ( 9.170eV) - 0.3313603E+00 ( 9.017eV) - 0.3077458E+00 ( 8.374eV) - 0.3005012E+00 ( 8.177eV) - 0.2964737E+00 ( 8.068eV) - 0.2851325E+00 ( 7.759eV) - 0.2714612E+00 ( 7.387eV) - 0.2531696E+00 ( 6.889eV) - 0.2333797E+00 ( 6.351eV) - 0.2092316E+00 ( 5.694eV) - 0.2037167E+00 ( 5.543eV) - 0.1758857E+00 ( 4.786eV) - 0.1729360E+00 ( 4.706eV) - 0.1696541E+00 ( 4.617eV) - 0.1330038E+00 ( 3.619eV) - -0.7455117E-01 ( -2.029eV) - -0.8671636E-01 ( -2.360eV) - -0.1377841E+00 ( -3.749eV) - -0.1456163E+00 ( -3.962eV) - -0.1587919E+00 ( -4.321eV) - -0.1846178E+00 ( -5.024eV) - -0.1848071E+00 ( -5.029eV) - -0.2330349E+00 ( -6.341eV) - -0.2512660E+00 ( -6.837eV) - -0.2861811E+00 ( -7.787eV) - -0.2982115E+00 ( -8.115eV) - -0.4026347E+00 ( -10.956eV) - - Total PSPW energy : -0.2089077258E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308811E+01 - main loop : 0.123150E+02 - epilogue : 0.401700E-01 - total : 0.154433E+02 - cputime/step: 0.146607E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105637E+00 0.125759E-02 - dot products : 0.221677E+01 0.263902E-01 - geodesic : 0.226446E+01 0.269578E-01 - ffm_dgemm : 0.470880E+00 0.560572E-02 - fmf_dgemm : 0.182745E+01 0.217553E-01 - m_diagonalize : 0.435808E-01 0.518819E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297816E+00 0.354543E-02 - local pseudopotentials : 0.723124E-03 0.860861E-05 - non-local pseudopotentials : 0.283211E+01 0.337156E-01 - hartree potentials : 0.112712E-01 0.134181E-03 - ion-ion interaction : 0.118104E+01 0.140600E-01 - structure factors : 0.911989E-01 0.108570E-02 - phase factors : 0.498295E-04 0.593208E-06 - masking and packing : 0.446892E+00 0.532015E-02 - queue fft : 0.396475E+01 0.471993E-01 - queue fft (serial) : 0.215649E+01 0.256726E-01 - queue fft (message passing): 0.149660E+01 0.178167E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:56:45 2011 <<< - Line search: - step= 1.00 grad=-3.8D-03 hess= 1.4D-02 energy= -208.907726 mode=bracket - new step= 0.14 predicted energy= -208.918323 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:56:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.294 0.629 > - a2=< -0.237 11.251 0.111 > - a3=< -1.273 0.451 9.632 > - reciprocal: b1=< 0.936 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.254 c= 9.726 - alpha= 86.623 beta= 92.233 gamma= 93.668 - omega= 727.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62578945 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:56:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089159435E+03 -0.31187E-04 0.53706E-02 - 20 -0.2089159968E+03 -0.46932E-06 0.14283E-05 - 30 -0.2089159978E+03 -0.85204E-08 0.15758E-07 - 40 -0.2089159978E+03 -0.92686E-09 0.25902E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:57:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089159978E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2236129573E+02 ( 0.46586E+00/electron) - hartree energy : 0.4513297929E+02 ( 0.94027E+00/electron) - exc-corr energy : -0.5267228006E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015795179E+03 ( -0.95990E+01/ion) - - kinetic (planewave) : 0.1486278923E+03 ( 0.30964E+01/electron) - V_local (planewave) : -0.1443429764E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4082094974E+01 ( -0.85044E-01/electron) - V_Coul (planewave) : 0.9026595857E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810748377E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8495484570E+00 - - orbital energies: - 0.6036329E+00 ( 16.426eV) - 0.5911621E+00 ( 16.086eV) - 0.5783609E+00 ( 15.738eV) - 0.5532792E+00 ( 15.056eV) - 0.5457901E+00 ( 14.852eV) - 0.5280488E+00 ( 14.369eV) - 0.5159582E+00 ( 14.040eV) - 0.5064103E+00 ( 13.780eV) - 0.4900551E+00 ( 13.335eV) - 0.4814764E+00 ( 13.102eV) - 0.4611747E+00 ( 12.549eV) - 0.4585086E+00 ( 12.477eV) - 0.4513009E+00 ( 12.281eV) - 0.4445320E+00 ( 12.096eV) - 0.4318382E+00 ( 11.751eV) - 0.4310350E+00 ( 11.729eV) - 0.4082245E+00 ( 11.108eV) - 0.4021199E+00 ( 10.942eV) - 0.3861844E+00 ( 10.509eV) - 0.3529079E+00 ( 9.603eV) - 0.3373984E+00 ( 9.181eV) - 0.3366806E+00 ( 9.162eV) - 0.3310909E+00 ( 9.010eV) - 0.3068876E+00 ( 8.351eV) - 0.2992868E+00 ( 8.144eV) - 0.2953418E+00 ( 8.037eV) - 0.2851553E+00 ( 7.760eV) - 0.2697152E+00 ( 7.339eV) - 0.2524251E+00 ( 6.869eV) - 0.2326789E+00 ( 6.332eV) - 0.2091665E+00 ( 5.692eV) - 0.2028775E+00 ( 5.521eV) - 0.1772578E+00 ( 4.823eV) - 0.1742125E+00 ( 4.741eV) - 0.1677411E+00 ( 4.565eV) - 0.1346041E+00 ( 3.663eV) - -0.7690531E-01 ( -2.093eV) - -0.8980372E-01 ( -2.444eV) - -0.1397885E+00 ( -3.804eV) - -0.1461496E+00 ( -3.977eV) - -0.1586389E+00 ( -4.317eV) - -0.1850321E+00 ( -5.035eV) - -0.1851689E+00 ( -5.039eV) - -0.2347154E+00 ( -6.387eV) - -0.2518154E+00 ( -6.852eV) - -0.2870746E+00 ( -7.812eV) - -0.2970450E+00 ( -8.083eV) - -0.4017351E+00 ( -10.932eV) - - Total PSPW energy : -0.2089159978E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306831E+01 - main loop : 0.120955E+02 - epilogue : 0.398769E-01 - total : 0.152036E+02 - cputime/step: 0.151193E+00 ( 80 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.998852E-01 0.124857E-02 - dot products : 0.222066E+01 0.277582E-01 - geodesic : 0.243318E+01 0.304148E-01 - ffm_dgemm : 0.462738E+00 0.578423E-02 - fmf_dgemm : 0.180275E+01 0.225344E-01 - m_diagonalize : 0.427275E-01 0.534093E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283524E+00 0.354405E-02 - local pseudopotentials : 0.879049E-03 0.109881E-04 - non-local pseudopotentials : 0.269334E+01 0.336668E-01 - hartree potentials : 0.103905E-01 0.129882E-03 - ion-ion interaction : 0.118128E+01 0.147660E-01 - structure factors : 0.883310E-01 0.110414E-02 - phase factors : 0.500679E-04 0.625849E-06 - masking and packing : 0.425765E+00 0.532207E-02 - queue fft : 0.379201E+01 0.474002E-01 - queue fft (serial) : 0.205034E+01 0.256292E-01 - queue fft (message passing): 0.145134E+01 0.181417E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:57:00 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:57:00 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.111 > - a3=< -1.273 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.632 beta= 92.243 gamma= 93.663 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62576476 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:57:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089156268E+03 -0.38460E-06 0.74364E-04 - 20 -0.2089156274E+03 -0.62296E-08 0.17994E-07 - 30 -0.2089156274E+03 -0.89715E-09 0.15385E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:57:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089156274E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235060435E+02 ( 0.46564E+00/electron) - hartree energy : 0.4513057256E+02 ( 0.94022E+00/electron) - exc-corr energy : -0.5266931043E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015699498E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1486120044E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443408114E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4078132813E+01 ( -0.84961E-01/electron) - V_Coul (planewave) : 0.9026114513E+02 ( 0.18804E+01/electron) - V_xc. (planewave) : -0.6810360097E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496043140E+00 - - orbital energies: - 0.6034420E+00 ( 16.421eV) - 0.5909977E+00 ( 16.082eV) - 0.5779943E+00 ( 15.728eV) - 0.5530691E+00 ( 15.050eV) - 0.5456026E+00 ( 14.847eV) - 0.5277773E+00 ( 14.362eV) - 0.5157144E+00 ( 14.033eV) - 0.5062185E+00 ( 13.775eV) - 0.4899789E+00 ( 13.333eV) - 0.4812900E+00 ( 13.097eV) - 0.4610900E+00 ( 12.547eV) - 0.4583776E+00 ( 12.473eV) - 0.4511169E+00 ( 12.276eV) - 0.4445254E+00 ( 12.096eV) - 0.4316726E+00 ( 11.747eV) - 0.4308551E+00 ( 11.724eV) - 0.4081884E+00 ( 11.107eV) - 0.4018611E+00 ( 10.935eV) - 0.3861407E+00 ( 10.508eV) - 0.3528822E+00 ( 9.602eV) - 0.3371474E+00 ( 9.174eV) - 0.3366547E+00 ( 9.161eV) - 0.3310473E+00 ( 9.008eV) - 0.3067815E+00 ( 8.348eV) - 0.2991490E+00 ( 8.140eV) - 0.2952138E+00 ( 8.033eV) - 0.2851682E+00 ( 7.760eV) - 0.2695139E+00 ( 7.334eV) - 0.2523436E+00 ( 6.867eV) - 0.2326041E+00 ( 6.330eV) - 0.2091617E+00 ( 5.692eV) - 0.2027819E+00 ( 5.518eV) - 0.1774281E+00 ( 4.828eV) - 0.1743463E+00 ( 4.744eV) - 0.1675160E+00 ( 4.558eV) - 0.1347917E+00 ( 3.668eV) - -0.7719648E-01 ( -2.101eV) - -0.9018018E-01 ( -2.454eV) - -0.1400123E+00 ( -3.810eV) - -0.1462480E+00 ( -3.980eV) - -0.1586277E+00 ( -4.317eV) - -0.1850911E+00 ( -5.037eV) - -0.1852241E+00 ( -5.040eV) - -0.2349260E+00 ( -6.393eV) - -0.2518858E+00 ( -6.854eV) - -0.2871880E+00 ( -7.815eV) - -0.2969194E+00 ( -8.080eV) - -0.4016427E+00 ( -10.929eV) - - Total PSPW energy : -0.2089156274E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306634E+01 - main loop : 0.879929E+01 - epilogue : 0.397851E-01 - total : 0.119054E+02 - cputime/step: 0.149140E+00 ( 59 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.743308E-01 0.125984E-02 - dot products : 0.158881E+01 0.269291E-01 - geodesic : 0.165329E+01 0.280219E-01 - ffm_dgemm : 0.321986E+00 0.545739E-02 - fmf_dgemm : 0.126705E+01 0.214754E-01 - m_diagonalize : 0.299673E-01 0.507920E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208974E+00 0.354194E-02 - local pseudopotentials : 0.884056E-03 0.149840E-04 - non-local pseudopotentials : 0.198852E+01 0.337036E-01 - hartree potentials : 0.763702E-02 0.129441E-03 - ion-ion interaction : 0.886263E+00 0.150214E-01 - structure factors : 0.658925E-01 0.111682E-02 - phase factors : 0.500679E-04 0.848609E-06 - masking and packing : 0.318257E+00 0.539419E-02 - queue fft : 0.279765E+01 0.474179E-01 - queue fft (serial) : 0.151216E+01 0.256299E-01 - queue fft (message passing): 0.107087E+01 0.181503E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:57:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:57:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.449 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.638 beta= 92.250 gamma= 93.659 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62574833 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:57:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089179299E+03 -0.26061E-06 0.36095E-04 - 20 -0.2089179304E+03 -0.37990E-08 0.11997E-07 - 30 -0.2089179304E+03 -0.73302E-09 0.90233E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:57:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089179304E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234322765E+02 ( 0.46548E+00/electron) - hartree energy : 0.4513148671E+02 ( 0.94024E+00/electron) - exc-corr energy : -0.5266788461E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.2015635335E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1486095050E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1443466939E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4080810079E+01 ( -0.85017E-01/electron) - V_Coul (planewave) : 0.9026297342E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810174681E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496514227E+00 - - orbital energies: - 0.6033836E+00 ( 16.419eV) - 0.5908291E+00 ( 16.077eV) - 0.5777029E+00 ( 15.720eV) - 0.5528881E+00 ( 15.045eV) - 0.5453910E+00 ( 14.841eV) - 0.5275937E+00 ( 14.357eV) - 0.5155947E+00 ( 14.030eV) - 0.5060648E+00 ( 13.771eV) - 0.4899494E+00 ( 13.332eV) - 0.4811855E+00 ( 13.094eV) - 0.4609770E+00 ( 12.544eV) - 0.4582551E+00 ( 12.470eV) - 0.4510042E+00 ( 12.273eV) - 0.4445451E+00 ( 12.097eV) - 0.4315806E+00 ( 11.744eV) - 0.4307014E+00 ( 11.720eV) - 0.4081260E+00 ( 11.106eV) - 0.4016830E+00 ( 10.930eV) - 0.3861226E+00 ( 10.507eV) - 0.3528350E+00 ( 9.601eV) - 0.3369388E+00 ( 9.169eV) - 0.3366049E+00 ( 9.160eV) - 0.3309931E+00 ( 9.007eV) - 0.3066786E+00 ( 8.345eV) - 0.2990543E+00 ( 8.138eV) - 0.2951320E+00 ( 8.031eV) - 0.2851789E+00 ( 7.760eV) - 0.2694257E+00 ( 7.332eV) - 0.2522982E+00 ( 6.865eV) - 0.2325757E+00 ( 6.329eV) - 0.2091595E+00 ( 5.692eV) - 0.2027180E+00 ( 5.516eV) - 0.1775268E+00 ( 4.831eV) - 0.1744346E+00 ( 4.747eV) - 0.1673153E+00 ( 4.553eV) - 0.1349103E+00 ( 3.671eV) - -0.7733683E-01 ( -2.104eV) - -0.9040175E-01 ( -2.460eV) - -0.1401387E+00 ( -3.813eV) - -0.1463075E+00 ( -3.981eV) - -0.1586188E+00 ( -4.316eV) - -0.1851090E+00 ( -5.037eV) - -0.1852360E+00 ( -5.041eV) - -0.2350216E+00 ( -6.395eV) - -0.2519028E+00 ( -6.855eV) - -0.2872619E+00 ( -7.817eV) - -0.2968376E+00 ( -8.077eV) - -0.4015712E+00 ( -10.927eV) - - Total PSPW energy : -0.2089179304E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306678E+01 - main loop : 0.837272E+01 - epilogue : 0.395169E-01 - total : 0.114790E+02 - cputime/step: 0.149513E+00 ( 56 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.718532E-01 0.128309E-02 - dot products : 0.152682E+01 0.272647E-01 - geodesic : 0.158723E+01 0.283433E-01 - ffm_dgemm : 0.310400E+00 0.554285E-02 - fmf_dgemm : 0.119766E+01 0.213868E-01 - m_diagonalize : 0.293291E-01 0.523733E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198339E+00 0.354177E-02 - local pseudopotentials : 0.954866E-03 0.170512E-04 - non-local pseudopotentials : 0.187030E+01 0.333981E-01 - hartree potentials : 0.732064E-02 0.130726E-03 - ion-ion interaction : 0.885530E+00 0.158130E-01 - structure factors : 0.652981E-01 0.116604E-02 - phase factors : 0.469685E-04 0.838723E-06 - masking and packing : 0.302927E+00 0.540940E-02 - queue fft : 0.262265E+01 0.468330E-01 - queue fft (serial) : 0.142693E+01 0.254810E-01 - queue fft (message passing): 0.995370E+00 0.177745E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:57:23 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:57:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995910836127 48.00000000000000 4.0891638725781831E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.111 > - a3=< -1.273 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.632 beta= 92.243 gamma= 93.663 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62576476 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:57:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089156424E+03 -0.19455E-06 0.32726E-04 - 20 -0.2089156427E+03 -0.26190E-08 0.84965E-08 - 30 -0.2089156427E+03 -0.83652E-09 0.45704E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:57:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089156427E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235054483E+02 ( 0.46564E+00/electron) - hartree energy : 0.4513070904E+02 ( 0.94022E+00/electron) - exc-corr energy : -0.5266933777E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015697790E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1486121500E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443412468E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4078138198E+01 ( -0.84961E-01/electron) - V_Coul (planewave) : 0.9026141808E+02 ( 0.18804E+01/electron) - V_xc. (planewave) : -0.6810363827E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496048618E+00 - - orbital energies: - 0.6034440E+00 ( 16.421eV) - 0.5910042E+00 ( 16.082eV) - 0.5779895E+00 ( 15.728eV) - 0.5530711E+00 ( 15.050eV) - 0.5455977E+00 ( 14.847eV) - 0.5277564E+00 ( 14.361eV) - 0.5157111E+00 ( 14.033eV) - 0.5062282E+00 ( 13.775eV) - 0.4899808E+00 ( 13.333eV) - 0.4812939E+00 ( 13.097eV) - 0.4610950E+00 ( 12.547eV) - 0.4583766E+00 ( 12.473eV) - 0.4511105E+00 ( 12.275eV) - 0.4445185E+00 ( 12.096eV) - 0.4316790E+00 ( 11.747eV) - 0.4308456E+00 ( 11.724eV) - 0.4081850E+00 ( 11.107eV) - 0.4018575E+00 ( 10.935eV) - 0.3861421E+00 ( 10.508eV) - 0.3528807E+00 ( 9.602eV) - 0.3371409E+00 ( 9.174eV) - 0.3366499E+00 ( 9.161eV) - 0.3310564E+00 ( 9.009eV) - 0.3067788E+00 ( 8.348eV) - 0.2991542E+00 ( 8.140eV) - 0.2952092E+00 ( 8.033eV) - 0.2851740E+00 ( 7.760eV) - 0.2695089E+00 ( 7.334eV) - 0.2523452E+00 ( 6.867eV) - 0.2326032E+00 ( 6.330eV) - 0.2091693E+00 ( 5.692eV) - 0.2027646E+00 ( 5.518eV) - 0.1774405E+00 ( 4.828eV) - 0.1743511E+00 ( 4.744eV) - 0.1675169E+00 ( 4.558eV) - 0.1347981E+00 ( 3.668eV) - -0.7720071E-01 ( -2.101eV) - -0.9018906E-01 ( -2.454eV) - -0.1400243E+00 ( -3.810eV) - -0.1462421E+00 ( -3.979eV) - -0.1586229E+00 ( -4.316eV) - -0.1850907E+00 ( -5.037eV) - -0.1852259E+00 ( -5.040eV) - -0.2349228E+00 ( -6.393eV) - -0.2518918E+00 ( -6.854eV) - -0.2871967E+00 ( -7.815eV) - -0.2969110E+00 ( -8.079eV) - -0.4016380E+00 ( -10.929eV) - - Total PSPW energy : -0.2089156427E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307712E+01 - main loop : 0.793781E+01 - epilogue : 0.400360E-01 - total : 0.110550E+02 - cputime/step: 0.149770E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.671291E-01 0.126659E-02 - dot products : 0.138340E+01 0.261018E-01 - geodesic : 0.138141E+01 0.260643E-01 - ffm_dgemm : 0.296960E+00 0.560301E-02 - fmf_dgemm : 0.115516E+01 0.217955E-01 - m_diagonalize : 0.279510E-01 0.527377E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187813E+00 0.354364E-02 - local pseudopotentials : 0.670195E-03 0.126452E-04 - non-local pseudopotentials : 0.181294E+01 0.342065E-01 - hartree potentials : 0.682974E-02 0.128863E-03 - ion-ion interaction : 0.885920E+00 0.167155E-01 - structure factors : 0.631440E-01 0.119140E-02 - phase factors : 0.500679E-04 0.944677E-06 - masking and packing : 0.287050E+00 0.541604E-02 - queue fft : 0.251290E+01 0.474133E-01 - queue fft (serial) : 0.135796E+01 0.256219E-01 - queue fft (message passing): 0.962018E+00 0.181513E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:57:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:57:34 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.111 > - a3=< -1.273 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.632 beta= 92.243 gamma= 93.663 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62576476 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:57:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089156730E+03 -0.80130E-08 0.17556E-05 - 20 -0.2089156730E+03 -0.90328E-09 0.36713E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:57:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089156730E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235047878E+02 ( 0.46563E+00/electron) - hartree energy : 0.4513104202E+02 ( 0.94023E+00/electron) - exc-corr energy : -0.5266940736E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015694354E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1486125063E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443421945E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4078184051E+01 ( -0.84962E-01/electron) - V_Coul (planewave) : 0.9026208403E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810373298E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496056669E+00 - - orbital energies: - 0.6034508E+00 ( 16.421eV) - 0.5910174E+00 ( 16.083eV) - 0.5779824E+00 ( 15.728eV) - 0.5530767E+00 ( 15.050eV) - 0.5455884E+00 ( 14.846eV) - 0.5277163E+00 ( 14.360eV) - 0.5157060E+00 ( 14.033eV) - 0.5062488E+00 ( 13.776eV) - 0.4899847E+00 ( 13.333eV) - 0.4813024E+00 ( 13.097eV) - 0.4611058E+00 ( 12.547eV) - 0.4583746E+00 ( 12.473eV) - 0.4510995E+00 ( 12.275eV) - 0.4445051E+00 ( 12.096eV) - 0.4316929E+00 ( 11.747eV) - 0.4308284E+00 ( 11.724eV) - 0.4081790E+00 ( 11.107eV) - 0.4018517E+00 ( 10.935eV) - 0.3861447E+00 ( 10.508eV) - 0.3528778E+00 ( 9.602eV) - 0.3371297E+00 ( 9.174eV) - 0.3366410E+00 ( 9.161eV) - 0.3310748E+00 ( 9.009eV) - 0.3067728E+00 ( 8.348eV) - 0.2991634E+00 ( 8.141eV) - 0.2952006E+00 ( 8.033eV) - 0.2851859E+00 ( 7.760eV) - 0.2694999E+00 ( 7.334eV) - 0.2523489E+00 ( 6.867eV) - 0.2326016E+00 ( 6.329eV) - 0.2091834E+00 ( 5.692eV) - 0.2027303E+00 ( 5.517eV) - 0.1774645E+00 ( 4.829eV) - 0.1743581E+00 ( 4.745eV) - 0.1675189E+00 ( 4.558eV) - 0.1348096E+00 ( 3.668eV) - -0.7720639E-01 ( -2.101eV) - -0.9020434E-01 ( -2.455eV) - -0.1400462E+00 ( -3.811eV) - -0.1462294E+00 ( -3.979eV) - -0.1586128E+00 ( -4.316eV) - -0.1850912E+00 ( -5.037eV) - -0.1852296E+00 ( -5.040eV) - -0.2349151E+00 ( -6.392eV) - -0.2519044E+00 ( -6.855eV) - -0.2872129E+00 ( -7.816eV) - -0.2968952E+00 ( -8.079eV) - -0.4016299E+00 ( -10.929eV) - - Total PSPW energy : -0.2089156730E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223722E+00 - main loop : 0.523901E+01 - epilogue : 0.395920E-01 - total : 0.550232E+01 - cputime/step: 0.154088E+00 ( 34 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.439284E-01 0.129201E-02 - dot products : 0.924845E+00 0.272013E-01 - geodesic : 0.957830E+00 0.281715E-01 - ffm_dgemm : 0.194355E+00 0.571632E-02 - fmf_dgemm : 0.747897E+00 0.219970E-01 - m_diagonalize : 0.179491E-01 0.527915E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.120613E+00 0.354744E-02 - local pseudopotentials : 0.638008E-03 0.187649E-04 - non-local pseudopotentials : 0.116947E+01 0.343963E-01 - hartree potentials : 0.447273E-02 0.131551E-03 - ion-ion interaction : 0.591076E+00 0.173846E-01 - structure factors : 0.421777E-01 0.124052E-02 - phase factors : 0.610352E-04 0.179515E-05 - masking and packing : 0.188935E+00 0.555692E-02 - queue fft : 0.161543E+01 0.475128E-01 - queue fft (serial) : 0.872173E+00 0.256521E-01 - queue fft (message passing): 0.619861E+00 0.182312E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:57:40 2011 <<< -warning: line search wanted E= -208.918323 found E= -208.915998 Giving up search, set alpha= 0.02 - - -------- - Step 155 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18064940 5.10122394 3.38902221 - 2 Si 14.0000 3.94974460 6.30744906 6.98164607 - 3 Si 14.0000 1.01519614 10.12048678 4.25464989 - 4 Si 14.0000 4.11519786 1.28818623 6.11601839 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.65313962 8.28560962 8.85605043 - 7 Mg 12.0000 4.47725439 3.12306338 1.51461785 - 8 O 8.0000 0.44882064 8.52738714 1.82484709 - 9 O 8.0000 4.68157337 2.88128586 8.54582118 - 10 O 8.0000 3.41399287 7.02083639 4.00483174 - 11 O 8.0000 1.71640113 4.38783661 6.36583654 - 12 O 8.0000 1.56485230 4.64284400 0.54704332 - 13 O 8.0000 3.56554171 6.76582900 9.82362495 - 14 O 8.0000 1.73911041 1.48752003 2.47098415 - 15 O 8.0000 3.39128359 9.92115297 7.89968413 - 16 O 8.0000 4.45359562 10.76198039 3.80194279 - 17 O 8.0000 0.67679838 0.64669262 6.56872549 - 18 O 8.0000 -0.03030413 7.73385185 5.79515885 - 19 O 8.0000 5.16069813 3.67482115 4.57550943 - 20 H 1.0000 4.76335336 7.43546559 2.43859642 - 21 H 1.0000 0.36704064 3.97320741 7.93207186 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.450 9.633 > - a= 6.676 b= 11.255 c= 9.727 - alpha= 86.634 beta= 92.245 gamma= 93.662 - omega= 727.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:57:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.634 beta= 92.245 gamma= 93.662 - omega= 727.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62576065 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:57:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181267E+03 -0.65875E-07 0.67321E-05 - 20 -0.2089181269E+03 -0.10842E-08 0.30577E-08 - 30 -0.2089181269E+03 -0.72929E-09 0.30229E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:57:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181269E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234857467E+02 ( 0.46560E+00/electron) - hartree energy : 0.4513267135E+02 ( 0.94026E+00/electron) - exc-corr energy : -0.5266936766E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015683485E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1486174459E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1443477302E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4082797749E+01 ( -0.85058E-01/electron) - V_Coul (planewave) : 0.9026534270E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810368600E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496234776E+00 - - orbital energies: - 0.6034784E+00 ( 16.422eV) - 0.5909107E+00 ( 16.080eV) - 0.5778852E+00 ( 15.725eV) - 0.5529932E+00 ( 15.048eV) - 0.5454844E+00 ( 14.844eV) - 0.5277291E+00 ( 14.360eV) - 0.5157169E+00 ( 14.033eV) - 0.5061607E+00 ( 13.773eV) - 0.4899873E+00 ( 13.333eV) - 0.4812786E+00 ( 13.096eV) - 0.4610187E+00 ( 12.545eV) - 0.4583207E+00 ( 12.472eV) - 0.4510962E+00 ( 12.275eV) - 0.4445480E+00 ( 12.097eV) - 0.4316638E+00 ( 11.746eV) - 0.4307912E+00 ( 11.723eV) - 0.4081441E+00 ( 11.106eV) - 0.4018125E+00 ( 10.934eV) - 0.3861446E+00 ( 10.508eV) - 0.3528479E+00 ( 9.602eV) - 0.3370643E+00 ( 9.172eV) - 0.3366175E+00 ( 9.160eV) - 0.3310147E+00 ( 9.007eV) - 0.3067314E+00 ( 8.347eV) - 0.2991232E+00 ( 8.140eV) - 0.2951962E+00 ( 8.033eV) - 0.2851734E+00 ( 7.760eV) - 0.2695264E+00 ( 7.334eV) - 0.2523388E+00 ( 6.867eV) - 0.2326135E+00 ( 6.330eV) - 0.2091620E+00 ( 5.692eV) - 0.2027659E+00 ( 5.518eV) - 0.1774418E+00 ( 4.828eV) - 0.1743679E+00 ( 4.745eV) - 0.1674280E+00 ( 4.556eV) - 0.1348170E+00 ( 3.669eV) - -0.7719107E-01 ( -2.100eV) - -0.9021313E-01 ( -2.455eV) - -0.1400285E+00 ( -3.810eV) - -0.1462567E+00 ( -3.980eV) - -0.1586247E+00 ( -4.316eV) - -0.1850795E+00 ( -5.036eV) - -0.1852080E+00 ( -5.040eV) - -0.2349160E+00 ( -6.392eV) - -0.2518671E+00 ( -6.854eV) - -0.2872049E+00 ( -7.815eV) - -0.2969003E+00 ( -8.079eV) - -0.4016170E+00 ( -10.929eV) - - Total PSPW energy : -0.2089181269E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00986 -0.00193 0.00179 ) - 2 Si ( 0.00986 0.00193 -0.00179 ) - 3 Si ( 0.00616 -0.00259 -0.01186 ) - 4 Si ( -0.00616 0.00259 0.01186 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01192 -0.00198 0.00060 ) - 7 Mg ( -0.01192 0.00198 -0.00060 ) - 8 O ( 0.00502 0.00173 -0.01394 ) - 9 O ( -0.00502 -0.00173 0.01394 ) - 10 O ( 0.01291 0.02845 0.03079 ) - 11 O ( -0.01291 -0.02845 -0.03079 ) - 12 O ( -0.00398 -0.01170 0.03159 ) - 13 O ( 0.00398 0.01170 -0.03159 ) - 14 O ( 0.00087 -0.01061 0.01660 ) - 15 O ( -0.00087 0.01061 -0.01660 ) - 16 O ( -0.02294 0.01768 0.01059 ) - 17 O ( 0.02294 -0.01768 -0.01059 ) - 18 O ( -0.00022 -0.02227 -0.00817 ) - 19 O ( 0.00022 0.02227 0.00817 ) - 20 H ( -0.00008 0.00380 0.00225 ) - 21 H ( 0.00008 -0.00380 -0.00225 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.106350E+00 - |F|/nion = 0.506426E-02 - max|Fatom|= 0.438621E-01 ( 2.255eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04629 0.01754 -0.01097 ) - ( 0.02541 0.04047 -0.01551 ) - ( -0.01056 -0.01197 0.00582 ) - =================================================== - |S| = 0.73377E-01 - pressure = 0.309E-01 au - = 0.908E+01 Mbar - = 0.908E+03 GPa - = 0.896E+07 atm - - - dE/da = 0.04393 - dE/db = 0.03998 - dE/dc = 0.00648 - dE/dalpha = 0.15825 - dE/dbeta = 0.10159 - dE/dgamma = -0.18723 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306547E+01 - main loop : 0.121518E+02 - epilogue : 0.396321E-01 - total : 0.152569E+02 - cputime/step: 0.243035E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.927365E-01 0.185473E-02 - dot products : 0.155440E+01 0.310881E-01 - geodesic : 0.137189E+01 0.274379E-01 - ffm_dgemm : 0.271235E+00 0.542470E-02 - fmf_dgemm : 0.105352E+01 0.210704E-01 - m_diagonalize : 0.259993E-01 0.519986E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177501E+00 0.355001E-02 - local pseudopotentials : 0.505400E-02 0.101080E-03 - non-local pseudopotentials : 0.200136E+01 0.400272E-01 - hartree potentials : 0.655270E-02 0.131054E-03 - ion-ion interaction : 0.183051E+01 0.366102E-01 - structure factors : 0.791912E-01 0.158382E-02 - phase factors : 0.469685E-04 0.939369E-06 - masking and packing : 0.288476E+00 0.576952E-02 - queue fft : 0.234385E+01 0.468769E-01 - queue fft (serial) : 0.127484E+01 0.254968E-01 - queue fft (message passing): 0.889805E+00 0.177961E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:57:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 155 -208.91812686 -6.5D-05 0.32042 0.12419 0.00005 0.00018 11235.3 - ok ok - - Forcing step in negative mode 1 eval=-9.2D+00 grad=-2.5D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:57:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983529393164 48.00000000000000 1.6470606836094248E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.297 0.637 > - a2=< -0.241 11.240 0.115 > - a3=< -1.269 0.461 9.625 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.672 b= 11.243 c= 9.719 - alpha= 86.542 beta= 92.142 gamma= 93.716 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62603262 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:57:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089084539E+03 -0.55820E-04 0.11138E-01 - 20 -0.2089085497E+03 -0.87296E-06 0.24687E-05 - 30 -0.2089085515E+03 -0.17147E-07 0.31601E-07 - 40 -0.2089085516E+03 -0.77773E-09 0.65465E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:58:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089085516E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2245862410E+02 ( 0.46789E+00/electron) - hartree energy : 0.4516181744E+02 ( 0.94087E+00/electron) - exc-corr energy : -0.5269925734E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2016489067E+03 ( -0.96023E+01/ion) - - kinetic (planewave) : 0.1487568755E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1443731546E+03 ( -0.30078E+01/electron) - V_nl (planewave) : -0.4105925813E+01 ( -0.85540E-01/electron) - V_Coul (planewave) : 0.9032363487E+02 ( 0.18817E+01/electron) - V_xc. (planewave) : -0.6814280582E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8490246315E+00 - - orbital energies: - 0.6058462E+00 ( 16.486eV) - 0.5928342E+00 ( 16.132eV) - 0.5821952E+00 ( 15.842eV) - 0.5549798E+00 ( 15.102eV) - 0.5473764E+00 ( 14.895eV) - 0.5305314E+00 ( 14.437eV) - 0.5183936E+00 ( 14.106eV) - 0.5092491E+00 ( 13.857eV) - 0.4907295E+00 ( 13.354eV) - 0.4832692E+00 ( 13.151eV) - 0.4619845E+00 ( 12.571eV) - 0.4597809E+00 ( 12.511eV) - 0.4535643E+00 ( 12.342eV) - 0.4446285E+00 ( 12.099eV) - 0.4335337E+00 ( 11.797eV) - 0.4330051E+00 ( 11.783eV) - 0.4080431E+00 ( 11.104eV) - 0.4046603E+00 ( 11.011eV) - 0.3866138E+00 ( 10.520eV) - 0.3530111E+00 ( 9.606eV) - 0.3401108E+00 ( 9.255eV) - 0.3367841E+00 ( 9.164eV) - 0.3310736E+00 ( 9.009eV) - 0.3077911E+00 ( 8.375eV) - 0.3006832E+00 ( 8.182eV) - 0.2966334E+00 ( 8.072eV) - 0.2847829E+00 ( 7.749eV) - 0.2719343E+00 ( 7.400eV) - 0.2530731E+00 ( 6.887eV) - 0.2333617E+00 ( 6.350eV) - 0.2092810E+00 ( 5.695eV) - 0.2036305E+00 ( 5.541eV) - 0.1752235E+00 ( 4.768eV) - 0.1723391E+00 ( 4.690eV) - 0.1699043E+00 ( 4.623eV) - 0.1321337E+00 ( 3.596eV) - -0.7407821E-01 ( -2.016eV) - -0.8572441E-01 ( -2.333eV) - -0.1372671E+00 ( -3.735eV) - -0.1459024E+00 ( -3.970eV) - -0.1591808E+00 ( -4.332eV) - -0.1845058E+00 ( -5.021eV) - -0.1849973E+00 ( -5.034eV) - -0.2328530E+00 ( -6.336eV) - -0.2512502E+00 ( -6.837eV) - -0.2860245E+00 ( -7.783eV) - -0.2987800E+00 ( -8.130eV) - -0.4030946E+00 ( -10.969eV) - - Total PSPW energy : -0.2089085516E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308186E+01 - main loop : 0.128285E+02 - epilogue : 0.397840E-01 - total : 0.159501E+02 - cputime/step: 0.145778E+00 ( 88 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.110159E+00 0.125180E-02 - dot products : 0.233329E+01 0.265147E-01 - geodesic : 0.239762E+01 0.272456E-01 - ffm_dgemm : 0.483262E+00 0.549162E-02 - fmf_dgemm : 0.188812E+01 0.214560E-01 - m_diagonalize : 0.448761E-01 0.509956E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.312027E+00 0.354576E-02 - local pseudopotentials : 0.751019E-03 0.853430E-05 - non-local pseudopotentials : 0.295094E+01 0.335335E-01 - hartree potentials : 0.117402E-01 0.133411E-03 - ion-ion interaction : 0.118129E+01 0.134237E-01 - structure factors : 0.927565E-01 0.105405E-02 - phase factors : 0.569820E-04 0.647523E-06 - masking and packing : 0.465862E+00 0.529389E-02 - queue fft : 0.415124E+01 0.471732E-01 - queue fft (serial) : 0.225834E+01 0.256630E-01 - queue fft (message passing): 0.156656E+01 0.178018E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:58:11 2011 <<< - Line search: - step= 1.00 grad=-5.3D-03 hess= 1.5D-02 energy= -208.908552 mode=bracket - new step= 0.18 predicted energy= -208.918600 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:58:11 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.294 0.629 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.452 9.631 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.253 c= 9.726 - alpha= 86.618 beta= 92.226 gamma= 93.671 - omega= 727.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62580887 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:58:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089163808E+03 -0.42302E-04 0.75039E-02 - 20 -0.2089164523E+03 -0.63420E-06 0.18680E-05 - 30 -0.2089164536E+03 -0.12447E-07 0.23729E-07 - 40 -0.2089164537E+03 -0.87171E-09 0.45224E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:58:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164537E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2236828059E+02 ( 0.46601E+00/electron) - hartree energy : 0.4513711009E+02 ( 0.94036E+00/electron) - exc-corr energy : -0.5267457599E+02 ( -0.10974E+01/electron) - ion-ion energy : -0.2015835563E+03 ( -0.95992E+01/ion) - - kinetic (planewave) : 0.1486405980E+03 ( 0.30967E+01/electron) - V_local (planewave) : -0.1443501642E+03 ( -0.30073E+01/electron) - V_nl (planewave) : -0.4085865263E+01 ( -0.85122E-01/electron) - V_Coul (planewave) : 0.9027422019E+02 ( 0.18807E+01/electron) - V_xc. (planewave) : -0.6811050815E+02 ( -0.14190E+01/electron) - Virial Coefficient : -0.8495143259E+00 - - orbital energies: - 0.6038153E+00 ( 16.431eV) - 0.5913125E+00 ( 16.091eV) - 0.5786659E+00 ( 15.746eV) - 0.5534073E+00 ( 15.059eV) - 0.5459204E+00 ( 14.855eV) - 0.5282155E+00 ( 14.374eV) - 0.5161940E+00 ( 14.046eV) - 0.5066643E+00 ( 13.787eV) - 0.4900519E+00 ( 13.335eV) - 0.4816015E+00 ( 13.105eV) - 0.4612257E+00 ( 12.551eV) - 0.4586152E+00 ( 12.480eV) - 0.4514833E+00 ( 12.286eV) - 0.4444762E+00 ( 12.095eV) - 0.4319852E+00 ( 11.755eV) - 0.4311658E+00 ( 11.733eV) - 0.4081820E+00 ( 11.107eV) - 0.4023424E+00 ( 10.948eV) - 0.3862072E+00 ( 10.509eV) - 0.3528794E+00 ( 9.602eV) - 0.3376396E+00 ( 9.188eV) - 0.3366540E+00 ( 9.161eV) - 0.3310627E+00 ( 9.009eV) - 0.3069563E+00 ( 8.353eV) - 0.2993979E+00 ( 8.147eV) - 0.2954362E+00 ( 8.039eV) - 0.2851054E+00 ( 7.758eV) - 0.2699108E+00 ( 7.345eV) - 0.2524519E+00 ( 6.870eV) - 0.2327211E+00 ( 6.333eV) - 0.2091789E+00 ( 5.692eV) - 0.2029126E+00 ( 5.522eV) - 0.1770482E+00 ( 4.818eV) - 0.1740317E+00 ( 4.736eV) - 0.1679154E+00 ( 4.569eV) - 0.1343507E+00 ( 3.656eV) - -0.7665802E-01 ( -2.086eV) - -0.8941727E-01 ( -2.433eV) - -0.1395921E+00 ( -3.799eV) - -0.1461240E+00 ( -3.976eV) - -0.1587157E+00 ( -4.319eV) - -0.1849793E+00 ( -5.034eV) - -0.1851694E+00 ( -5.039eV) - -0.2345592E+00 ( -6.383eV) - -0.2517699E+00 ( -6.851eV) - -0.2869825E+00 ( -7.809eV) - -0.2972126E+00 ( -8.088eV) - -0.4018640E+00 ( -10.935eV) - - Total PSPW energy : -0.2089164537E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306799E+01 - main loop : 0.125929E+02 - epilogue : 0.401108E-01 - total : 0.157010E+02 - cputime/step: 0.148151E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.106162E+00 0.124897E-02 - dot products : 0.230061E+01 0.270660E-01 - geodesic : 0.244347E+01 0.287467E-01 - ffm_dgemm : 0.476121E+00 0.560143E-02 - fmf_dgemm : 0.187260E+01 0.220306E-01 - m_diagonalize : 0.439656E-01 0.517242E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.301370E+00 0.354553E-02 - local pseudopotentials : 0.900030E-03 0.105886E-04 - non-local pseudopotentials : 0.284305E+01 0.334477E-01 - hartree potentials : 0.110643E-01 0.130168E-03 - ion-ion interaction : 0.118283E+01 0.139157E-01 - structure factors : 0.903862E-01 0.106337E-02 - phase factors : 0.519753E-04 0.611474E-06 - masking and packing : 0.451305E+00 0.530947E-02 - queue fft : 0.403142E+01 0.474285E-01 - queue fft (serial) : 0.217895E+01 0.256347E-01 - queue fft (message passing): 0.154324E+01 0.181557E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:58:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:58:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.251 0.111 > - a3=< -1.273 0.450 9.632 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.254 c= 9.727 - alpha= 86.630 beta= 92.240 gamma= 93.664 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62577270 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:58:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089157940E+03 -0.99998E-06 0.19865E-03 - 20 -0.2089157957E+03 -0.15984E-07 0.45065E-07 - 30 -0.2089157958E+03 -0.61706E-09 0.55762E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:58:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089157958E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235368786E+02 ( 0.46570E+00/electron) - hartree energy : 0.4513188497E+02 ( 0.94025E+00/electron) - exc-corr energy : -0.5267025364E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015721850E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1486171549E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1443428253E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4079571715E+01 ( -0.84991E-01/electron) - V_Coul (planewave) : 0.9026376993E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810483996E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8495887781E+00 - - orbital energies: - 0.6035111E+00 ( 16.423eV) - 0.5910555E+00 ( 16.084eV) - 0.5781151E+00 ( 15.731eV) - 0.5531272E+00 ( 15.051eV) - 0.5456587E+00 ( 14.848eV) - 0.5278529E+00 ( 14.364eV) - 0.5158040E+00 ( 14.036eV) - 0.5063057E+00 ( 13.777eV) - 0.4899876E+00 ( 13.333eV) - 0.4813448E+00 ( 13.098eV) - 0.4611129E+00 ( 12.548eV) - 0.4584208E+00 ( 12.474eV) - 0.4511849E+00 ( 12.277eV) - 0.4445119E+00 ( 12.096eV) - 0.4317308E+00 ( 11.748eV) - 0.4309099E+00 ( 11.726eV) - 0.4081825E+00 ( 11.107eV) - 0.4019492E+00 ( 10.938eV) - 0.3861520E+00 ( 10.508eV) - 0.3528781E+00 ( 9.602eV) - 0.3372385E+00 ( 9.177eV) - 0.3366512E+00 ( 9.161eV) - 0.3310461E+00 ( 9.008eV) - 0.3068120E+00 ( 8.349eV) - 0.2991942E+00 ( 8.142eV) - 0.2952531E+00 ( 8.034eV) - 0.2851553E+00 ( 7.760eV) - 0.2695878E+00 ( 7.336eV) - 0.2523605E+00 ( 6.867eV) - 0.2326242E+00 ( 6.330eV) - 0.2091654E+00 ( 5.692eV) - 0.2028023E+00 ( 5.519eV) - 0.1773547E+00 ( 4.826eV) - 0.1742845E+00 ( 4.743eV) - 0.1675879E+00 ( 4.560eV) - 0.1347055E+00 ( 3.666eV) - -0.7709822E-01 ( -2.098eV) - -0.9003661E-01 ( -2.450eV) - -0.1399377E+00 ( -3.808eV) - -0.1462268E+00 ( -3.979eV) - -0.1586484E+00 ( -4.317eV) - -0.1850706E+00 ( -5.036eV) - -0.1852172E+00 ( -5.040eV) - -0.2348600E+00 ( -6.391eV) - -0.2518655E+00 ( -6.854eV) - -0.2871509E+00 ( -7.814eV) - -0.2969766E+00 ( -8.081eV) - -0.4016862E+00 ( -10.931eV) - - Total PSPW energy : -0.2089157958E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307166E+01 - main loop : 0.955873E+01 - epilogue : 0.400720E-01 - total : 0.126705E+02 - cputime/step: 0.149355E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.803976E-01 0.125621E-02 - dot products : 0.175753E+01 0.274614E-01 - geodesic : 0.189482E+01 0.296066E-01 - ffm_dgemm : 0.361197E+00 0.564371E-02 - fmf_dgemm : 0.141297E+01 0.220776E-01 - m_diagonalize : 0.333021E-01 0.520345E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226829E+00 0.354420E-02 - local pseudopotentials : 0.907898E-03 0.141859E-04 - non-local pseudopotentials : 0.213850E+01 0.334141E-01 - hartree potentials : 0.831485E-02 0.129919E-03 - ion-ion interaction : 0.885609E+00 0.138376E-01 - structure factors : 0.680480E-01 0.106325E-02 - phase factors : 0.557899E-04 0.871718E-06 - masking and packing : 0.343932E+00 0.537394E-02 - queue fft : 0.303640E+01 0.474437E-01 - queue fft (serial) : 0.164016E+01 0.256275E-01 - queue fft (message passing): 0.116302E+01 0.181723E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:58:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:58:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.627 > - a2=< -0.236 11.252 0.110 > - a3=< -1.274 0.450 9.633 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.638 beta= 92.249 gamma= 93.659 - omega= 727.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62574861 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:58:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178861E+03 -0.59446E-06 0.91436E-04 - 20 -0.2089178871E+03 -0.84621E-08 0.26772E-07 - 30 -0.2089178871E+03 -0.89378E-09 0.28776E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:58:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178871E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234369874E+02 ( 0.46549E+00/electron) - hartree energy : 0.4513096678E+02 ( 0.94023E+00/electron) - exc-corr energy : -0.5266792877E+02 ( -0.10972E+01/electron) - ion-ion energy : -0.2015644890E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1486096397E+03 ( 0.30960E+01/electron) - V_local (planewave) : -0.1443453928E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4080683041E+01 ( -0.85014E-01/electron) - V_Coul (planewave) : 0.9026193355E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810179873E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496483890E+00 - - orbital energies: - 0.6033785E+00 ( 16.419eV) - 0.5908258E+00 ( 16.077eV) - 0.5777041E+00 ( 15.720eV) - 0.5529000E+00 ( 15.045eV) - 0.5453975E+00 ( 14.841eV) - 0.5276084E+00 ( 14.357eV) - 0.5155863E+00 ( 14.030eV) - 0.5060410E+00 ( 13.770eV) - 0.4899660E+00 ( 13.333eV) - 0.4811929E+00 ( 13.094eV) - 0.4609821E+00 ( 12.544eV) - 0.4582555E+00 ( 12.470eV) - 0.4509972E+00 ( 12.272eV) - 0.4445605E+00 ( 12.097eV) - 0.4315777E+00 ( 11.744eV) - 0.4307066E+00 ( 11.720eV) - 0.4081438E+00 ( 11.106eV) - 0.4016809E+00 ( 10.930eV) - 0.3861258E+00 ( 10.507eV) - 0.3528475E+00 ( 9.602eV) - 0.3369312E+00 ( 9.168eV) - 0.3366171E+00 ( 9.160eV) - 0.3310090E+00 ( 9.007eV) - 0.3066834E+00 ( 8.345eV) - 0.2990552E+00 ( 8.138eV) - 0.2951353E+00 ( 8.031eV) - 0.2851872E+00 ( 7.760eV) - 0.2694187E+00 ( 7.331eV) - 0.2523085E+00 ( 6.866eV) - 0.2325803E+00 ( 6.329eV) - 0.2091572E+00 ( 5.692eV) - 0.2027292E+00 ( 5.517eV) - 0.1775434E+00 ( 4.831eV) - 0.1744520E+00 ( 4.747eV) - 0.1673184E+00 ( 4.553eV) - 0.1349340E+00 ( 3.672eV) - -0.7733793E-01 ( -2.104eV) - -0.9042021E-01 ( -2.460eV) - -0.1401391E+00 ( -3.813eV) - -0.1462958E+00 ( -3.981eV) - -0.1586019E+00 ( -4.316eV) - -0.1851099E+00 ( -5.037eV) - -0.1852246E+00 ( -5.040eV) - -0.2350171E+00 ( -6.395eV) - -0.2518998E+00 ( -6.855eV) - -0.2872616E+00 ( -7.817eV) - -0.2968222E+00 ( -8.077eV) - -0.4015585E+00 ( -10.927eV) - - Total PSPW energy : -0.2089178871E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306522E+01 - main loop : 0.867556E+01 - epilogue : 0.396121E-01 - total : 0.117804E+02 - cputime/step: 0.147043E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.754657E-01 0.127908E-02 - dot products : 0.154979E+01 0.262677E-01 - geodesic : 0.158093E+01 0.267954E-01 - ffm_dgemm : 0.335960E+00 0.569424E-02 - fmf_dgemm : 0.128953E+01 0.218564E-01 - m_diagonalize : 0.318477E-01 0.539792E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.208966E+00 0.354180E-02 - local pseudopotentials : 0.622034E-03 0.105430E-04 - non-local pseudopotentials : 0.195685E+01 0.331669E-01 - hartree potentials : 0.783014E-02 0.132714E-03 - ion-ion interaction : 0.885680E+00 0.150115E-01 - structure factors : 0.663841E-01 0.112515E-02 - phase factors : 0.481606E-04 0.816281E-06 - masking and packing : 0.317524E+00 0.538177E-02 - queue fft : 0.276080E+01 0.467932E-01 - queue fft (serial) : 0.150288E+01 0.254725E-01 - queue fft (message passing): 0.104679E+01 0.177422E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:58:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:58:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995910941900 48.00000000000000 4.0890581004759952E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.251 0.111 > - a3=< -1.273 0.450 9.632 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.254 c= 9.727 - alpha= 86.630 beta= 92.240 gamma= 93.664 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62577270 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:58:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089158128E+03 -0.46552E-06 0.87364E-04 - 20 -0.2089158136E+03 -0.63626E-08 0.20090E-07 - 30 -0.2089158136E+03 -0.96912E-09 0.18588E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:59:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089158136E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235362061E+02 ( 0.46570E+00/electron) - hartree energy : 0.4513216835E+02 ( 0.94025E+00/electron) - exc-corr energy : -0.5267029967E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015718691E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1486173870E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1443436221E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4079578124E+01 ( -0.84991E-01/electron) - V_Coul (planewave) : 0.9026433670E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810490288E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8495894655E+00 - - orbital energies: - 0.6035087E+00 ( 16.422eV) - 0.5910624E+00 ( 16.084eV) - 0.5781074E+00 ( 15.731eV) - 0.5531293E+00 ( 15.052eV) - 0.5456518E+00 ( 14.848eV) - 0.5278281E+00 ( 14.363eV) - 0.5157982E+00 ( 14.036eV) - 0.5063131E+00 ( 13.778eV) - 0.4899911E+00 ( 13.333eV) - 0.4813498E+00 ( 13.098eV) - 0.4611222E+00 ( 12.548eV) - 0.4584181E+00 ( 12.474eV) - 0.4511744E+00 ( 12.277eV) - 0.4445030E+00 ( 12.096eV) - 0.4317394E+00 ( 11.748eV) - 0.4308991E+00 ( 11.725eV) - 0.4081814E+00 ( 11.107eV) - 0.4019446E+00 ( 10.938eV) - 0.3861531E+00 ( 10.508eV) - 0.3528799E+00 ( 9.602eV) - 0.3372254E+00 ( 9.176eV) - 0.3366437E+00 ( 9.161eV) - 0.3310632E+00 ( 9.009eV) - 0.3068119E+00 ( 8.349eV) - 0.2992008E+00 ( 8.142eV) - 0.2952481E+00 ( 8.034eV) - 0.2851617E+00 ( 7.760eV) - 0.2695789E+00 ( 7.336eV) - 0.2523638E+00 ( 6.867eV) - 0.2326243E+00 ( 6.330eV) - 0.2091748E+00 ( 5.692eV) - 0.2027805E+00 ( 5.518eV) - 0.1773726E+00 ( 4.827eV) - 0.1742919E+00 ( 4.743eV) - 0.1675891E+00 ( 4.560eV) - 0.1347168E+00 ( 3.666eV) - -0.7710752E-01 ( -2.098eV) - -0.9005332E-01 ( -2.450eV) - -0.1399525E+00 ( -3.808eV) - -0.1462179E+00 ( -3.979eV) - -0.1586394E+00 ( -4.317eV) - -0.1850716E+00 ( -5.036eV) - -0.1852187E+00 ( -5.040eV) - -0.2348553E+00 ( -6.391eV) - -0.2518743E+00 ( -6.854eV) - -0.2871617E+00 ( -7.814eV) - -0.2969631E+00 ( -8.081eV) - -0.4016772E+00 ( -10.930eV) - - Total PSPW energy : -0.2089158136E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307805E+01 - main loop : 0.836563E+01 - epilogue : 0.406470E-01 - total : 0.114843E+02 - cputime/step: 0.149386E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.709105E-01 0.126626E-02 - dot products : 0.146901E+01 0.262323E-01 - geodesic : 0.149427E+01 0.266834E-01 - ffm_dgemm : 0.322334E+00 0.575596E-02 - fmf_dgemm : 0.124857E+01 0.222958E-01 - m_diagonalize : 0.300505E-01 0.536616E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198589E+00 0.354624E-02 - local pseudopotentials : 0.695944E-03 0.124276E-04 - non-local pseudopotentials : 0.190220E+01 0.339678E-01 - hartree potentials : 0.733638E-02 0.131007E-03 - ion-ion interaction : 0.885562E+00 0.158136E-01 - structure factors : 0.644453E-01 0.115081E-02 - phase factors : 0.503063E-04 0.898327E-06 - masking and packing : 0.302504E+00 0.540186E-02 - queue fft : 0.265582E+01 0.474253E-01 - queue fft (serial) : 0.143675E+01 0.256562E-01 - queue fft (message passing): 0.101597E+01 0.181423E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:59:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:59:03 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.251 0.111 > - a3=< -1.273 0.450 9.632 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.254 c= 9.727 - alpha= 86.630 beta= 92.240 gamma= 93.664 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62577270 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:59:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089158487E+03 -0.12029E-07 0.24552E-05 - 20 -0.2089158487E+03 -0.93047E-09 0.63292E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:59:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089158487E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235350887E+02 ( 0.46570E+00/electron) - hartree energy : 0.4513276346E+02 ( 0.94027E+00/electron) - exc-corr energy : -0.5267039901E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015712338E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1486178743E+03 ( 0.30962E+01/electron) - V_local (planewave) : -0.1443452570E+03 ( -0.30072E+01/electron) - V_nl (planewave) : -0.4079596733E+01 ( -0.84992E-01/electron) - V_Coul (planewave) : 0.9026552692E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810503862E+02 ( -0.14189E+01/electron) - Virial Coefficient : -0.8495907105E+00 - - orbital energies: - 0.6035080E+00 ( 16.422eV) - 0.5910757E+00 ( 16.084eV) - 0.5780947E+00 ( 15.731eV) - 0.5531353E+00 ( 15.052eV) - 0.5456380E+00 ( 14.848eV) - 0.5277796E+00 ( 14.362eV) - 0.5157879E+00 ( 14.035eV) - 0.5063283E+00 ( 13.778eV) - 0.4899981E+00 ( 13.334eV) - 0.4813608E+00 ( 13.099eV) - 0.4611412E+00 ( 12.548eV) - 0.4584124E+00 ( 12.474eV) - 0.4511540E+00 ( 12.277eV) - 0.4444851E+00 ( 12.095eV) - 0.4317580E+00 ( 11.749eV) - 0.4308793E+00 ( 11.725eV) - 0.4081794E+00 ( 11.107eV) - 0.4019360E+00 ( 10.937eV) - 0.3861547E+00 ( 10.508eV) - 0.3528831E+00 ( 9.603eV) - 0.3372015E+00 ( 9.176eV) - 0.3366293E+00 ( 9.160eV) - 0.3310976E+00 ( 9.010eV) - 0.3068110E+00 ( 8.349eV) - 0.2992131E+00 ( 8.142eV) - 0.2952377E+00 ( 8.034eV) - 0.2851741E+00 ( 7.760eV) - 0.2695615E+00 ( 7.335eV) - 0.2523713E+00 ( 6.867eV) - 0.2326241E+00 ( 6.330eV) - 0.2091920E+00 ( 5.692eV) - 0.2027360E+00 ( 5.517eV) - 0.1774071E+00 ( 4.828eV) - 0.1743043E+00 ( 4.743eV) - 0.1675920E+00 ( 4.560eV) - 0.1347383E+00 ( 3.666eV) - -0.7712292E-01 ( -2.099eV) - -0.9008532E-01 ( -2.451eV) - -0.1399810E+00 ( -3.809eV) - -0.1461991E+00 ( -3.978eV) - -0.1586211E+00 ( -4.316eV) - -0.1850749E+00 ( -5.036eV) - -0.1852224E+00 ( -5.040eV) - -0.2348437E+00 ( -6.390eV) - -0.2518931E+00 ( -6.854eV) - -0.2871836E+00 ( -7.815eV) - -0.2969373E+00 ( -8.080eV) - -0.4016610E+00 ( -10.930eV) - - Total PSPW energy : -0.2089158487E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223546E+00 - main loop : 0.559768E+01 - epilogue : 0.404329E-01 - total : 0.586166E+01 - cputime/step: 0.151289E+00 ( 37 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.475256E-01 0.128448E-02 - dot products : 0.995375E+00 0.269020E-01 - geodesic : 0.102510E+01 0.277053E-01 - ffm_dgemm : 0.207415E+00 0.560580E-02 - fmf_dgemm : 0.804070E+00 0.217316E-01 - m_diagonalize : 0.192277E-01 0.519669E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.131124E+00 0.354391E-02 - local pseudopotentials : 0.623941E-03 0.168633E-04 - non-local pseudopotentials : 0.125817E+01 0.340046E-01 - hartree potentials : 0.479364E-02 0.129558E-03 - ion-ion interaction : 0.590383E+00 0.159563E-01 - structure factors : 0.430775E-01 0.116426E-02 - phase factors : 0.588894E-04 0.159161E-05 - masking and packing : 0.203628E+00 0.550345E-02 - queue fft : 0.175508E+01 0.474346E-01 - queue fft (serial) : 0.948725E+00 0.256412E-01 - queue fft (message passing): 0.671686E+00 0.181537E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:59:09 2011 <<< -warning: line search wanted E= -208.918600 found E= -208.916454 Giving up search, set alpha= 0.02 - - -------- - Step 156 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.18011779 5.10157655 3.38898199 - 2 Si 14.0000 3.95014809 6.30699345 6.98181551 - 3 Si 14.0000 1.01527957 10.12020772 4.25439277 - 4 Si 14.0000 4.11498632 1.28836228 6.11640472 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.65348107 8.28533946 8.85595310 - 7 Mg 12.0000 4.47678481 3.12323054 1.51484439 - 8 O 8.0000 0.44876558 8.52725003 1.82491091 - 9 O 8.0000 4.68150030 2.88131997 8.54588658 - 10 O 8.0000 3.41414958 7.02070204 4.00510442 - 11 O 8.0000 1.71611630 4.38786796 6.36569307 - 12 O 8.0000 1.56479706 4.64238611 0.54719459 - 13 O 8.0000 3.56546882 6.76618389 9.82360291 - 14 O 8.0000 1.73951507 1.48746814 2.47138039 - 15 O 8.0000 3.39075082 9.92110186 7.89941710 - 16 O 8.0000 4.45368628 10.76212026 3.80204636 - 17 O 8.0000 0.67657960 0.64644974 6.56875114 - 18 O 8.0000 -0.03021091 7.73365786 5.79493108 - 19 O 8.0000 5.16047679 3.67491214 4.57586641 - 20 H 1.0000 4.76290112 7.43602922 2.43963170 - 21 H 1.0000 0.36736476 3.97254078 7.93116580 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.111 > - a3=< -1.273 0.450 9.632 > - a= 6.676 b= 11.255 c= 9.727 - alpha= 86.632 beta= 92.242 gamma= 93.663 - omega= 727.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:59:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.640 -0.293 0.628 > - a2=< -0.236 11.252 0.111 > - a3=< -1.273 0.450 9.632 > - reciprocal: b1=< 0.935 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.676 b= 11.255 c= 9.727 - alpha= 86.632 beta= 92.242 gamma= 93.663 - omega= 727.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.13 and 8 - madelung= 1.62576667 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:59:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089156806E+03 -0.30247E-07 0.79954E-05 - 20 -0.2089156806E+03 -0.34564E-09 0.14193E-08 - 30 -0.2089156806E+03 -0.22438E-09 0.11418E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:59:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089156806E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2235125917E+02 ( 0.46565E+00/electron) - hartree energy : 0.4513103273E+02 ( 0.94023E+00/electron) - exc-corr energy : -0.5266953550E+02 ( -0.10973E+01/electron) - ion-ion energy : -0.2015702696E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1486132644E+03 ( 0.30961E+01/electron) - V_local (planewave) : -0.1443416430E+03 ( -0.30071E+01/electron) - V_nl (planewave) : -0.4078529499E+01 ( -0.84969E-01/electron) - V_Coul (planewave) : 0.9026206545E+02 ( 0.18805E+01/electron) - V_xc. (planewave) : -0.6810389810E+02 ( -0.14188E+01/electron) - Virial Coefficient : -0.8496011829E+00 - - orbital energies: - 0.6034602E+00 ( 16.421eV) - 0.5910131E+00 ( 16.082eV) - 0.5780239E+00 ( 15.729eV) - 0.5530805E+00 ( 15.050eV) - 0.5456152E+00 ( 14.847eV) - 0.5277925E+00 ( 14.362eV) - 0.5157388E+00 ( 14.034eV) - 0.5062463E+00 ( 13.776eV) - 0.4899769E+00 ( 13.333eV) - 0.4813018E+00 ( 13.097eV) - 0.4610945E+00 ( 12.547eV) - 0.4583884E+00 ( 12.473eV) - 0.4511356E+00 ( 12.276eV) - 0.4445182E+00 ( 12.096eV) - 0.4316877E+00 ( 11.747eV) - 0.4308674E+00 ( 11.725eV) - 0.4081824E+00 ( 11.107eV) - 0.4018837E+00 ( 10.936eV) - 0.3861428E+00 ( 10.508eV) - 0.3528781E+00 ( 9.602eV) - 0.3371719E+00 ( 9.175eV) - 0.3366508E+00 ( 9.161eV) - 0.3310430E+00 ( 9.008eV) - 0.3067880E+00 ( 8.348eV) - 0.2991602E+00 ( 8.141eV) - 0.2952229E+00 ( 8.033eV) - 0.2851630E+00 ( 7.760eV) - 0.2695342E+00 ( 7.334eV) - 0.2523452E+00 ( 6.867eV) - 0.2326080E+00 ( 6.330eV) - 0.2091634E+00 ( 5.692eV) - 0.2027843E+00 ( 5.518eV) - 0.1774058E+00 ( 4.827eV) - 0.1743267E+00 ( 4.744eV) - 0.1675331E+00 ( 4.559eV) - 0.1347644E+00 ( 3.667eV) - -0.7717186E-01 ( -2.100eV) - -0.9013966E-01 ( -2.453eV) - -0.1399936E+00 ( -3.809eV) - -0.1462457E+00 ( -3.980eV) - -0.1586372E+00 ( -4.317eV) - -0.1850856E+00 ( -5.036eV) - -0.1852250E+00 ( -5.040eV) - -0.2349109E+00 ( -6.392eV) - -0.2518813E+00 ( -6.854eV) - -0.2871786E+00 ( -7.815eV) - -0.2969374E+00 ( -8.080eV) - -0.4016566E+00 ( -10.930eV) - - Total PSPW energy : -0.2089156806E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00972 -0.00177 0.00181 ) - 2 Si ( 0.00972 0.00177 -0.00181 ) - 3 Si ( 0.00651 -0.00307 -0.01184 ) - 4 Si ( -0.00651 0.00307 0.01184 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.01172 -0.00192 0.00062 ) - 7 Mg ( -0.01172 0.00192 -0.00062 ) - 8 O ( 0.00316 0.00479 -0.01271 ) - 9 O ( -0.00316 -0.00479 0.01271 ) - 10 O ( 0.01146 0.03071 0.03172 ) - 11 O ( -0.01146 -0.03071 -0.03172 ) - 12 O ( -0.00450 -0.01052 0.03190 ) - 13 O ( 0.00450 0.01052 -0.03190 ) - 14 O ( 0.00243 -0.01364 0.01522 ) - 15 O ( -0.00243 0.01364 -0.01522 ) - 16 O ( -0.02466 0.02056 0.01193 ) - 17 O ( 0.02466 -0.02056 -0.01193 ) - 18 O ( -0.00170 -0.01956 -0.00685 ) - 19 O ( 0.00170 0.01956 0.00685 ) - 20 H ( 0.00013 0.00335 0.00207 ) - 21 H ( -0.00013 -0.00335 -0.00207 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.108655E+00 - |F|/nion = 0.517406E-02 - max|Fatom|= 0.456141E-01 ( 2.346eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04608 0.01688 -0.01125 ) - ( 0.02445 0.04134 -0.01472 ) - ( -0.01098 -0.01135 0.00574 ) - =================================================== - |S| = 0.73078E-01 - pressure = 0.311E-01 au - = 0.914E+01 Mbar - = 0.914E+03 GPa - = 0.902E+07 atm - - - dE/da = 0.04372 - dE/db = 0.04086 - dE/dc = 0.00648 - dE/dalpha = 0.15071 - dE/dbeta = 0.10419 - dE/dgamma = -0.18086 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307000E+01 - main loop : 0.123540E+02 - epilogue : 0.395141E-01 - total : 0.154636E+02 - cputime/step: 0.242236E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.935614E-01 0.183454E-02 - dot products : 0.157665E+01 0.309147E-01 - geodesic : 0.139019E+01 0.272586E-01 - ffm_dgemm : 0.270443E+00 0.530281E-02 - fmf_dgemm : 0.106656E+01 0.209129E-01 - m_diagonalize : 0.254254E-01 0.498538E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180980E+00 0.354864E-02 - local pseudopotentials : 0.487232E-02 0.955357E-04 - non-local pseudopotentials : 0.206713E+01 0.405320E-01 - hartree potentials : 0.657678E-02 0.128956E-03 - ion-ion interaction : 0.182940E+01 0.358706E-01 - structure factors : 0.787046E-01 0.154323E-02 - phase factors : 0.519753E-04 0.101912E-05 - masking and packing : 0.294397E+00 0.577249E-02 - queue fft : 0.244333E+01 0.479084E-01 - queue fft (serial) : 0.133016E+01 0.260815E-01 - queue fft (message passing): 0.926666E+00 0.181699E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:59:24 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 156 -208.91568060 2.4D-03 0.34631 0.12755 0.00007 0.00027 11324.3 - ok ok - - Forcing step in negative mode 1 eval=-1.0D+01 grad= 6.2D-03 step=-9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:59:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.294 0.627 > - a2=< -0.237 11.249 0.111 > - a3=< -1.272 0.452 9.631 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.252 c= 9.725 - alpha= 86.613 beta= 92.246 gamma= 93.675 - omega= 727.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62580400 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:59:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089145285E+03 -0.35353E-03 0.79126E-01 - 20 -0.2089151320E+03 -0.53175E-05 0.15099E-04 - 30 -0.2089151428E+03 -0.10741E-06 0.20808E-06 - 40 -0.2089151430E+03 -0.19785E-08 0.47150E-08 - 50 -0.2089151430E+03 -0.89257E-09 0.17415E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:59:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089151430E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2231456426E+02 ( 0.46489E+00/electron) - hartree energy : 0.4522558468E+02 ( 0.94220E+00/electron) - exc-corr energy : -0.5269112694E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2014458811E+03 ( -0.95927E+01/ion) - - kinetic (planewave) : 0.1487560042E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1446255991E+03 ( -0.30130E+01/electron) - V_nl (planewave) : -0.4134124796E+01 ( -0.86128E-01/electron) - V_Coul (planewave) : 0.9045116937E+02 ( 0.18844E+01/electron) - V_xc. (planewave) : -0.6813288546E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8499921776E+00 - - orbital energies: - 0.6059709E+00 ( 16.489eV) - 0.5922804E+00 ( 16.117eV) - 0.5852262E+00 ( 15.925eV) - 0.5528936E+00 ( 15.045eV) - 0.5460925E+00 ( 14.860eV) - 0.5301339E+00 ( 14.426eV) - 0.5201087E+00 ( 14.153eV) - 0.5105289E+00 ( 13.892eV) - 0.4860751E+00 ( 13.227eV) - 0.4810307E+00 ( 13.090eV) - 0.4606867E+00 ( 12.536eV) - 0.4581063E+00 ( 12.466eV) - 0.4544340E+00 ( 12.366eV) - 0.4405338E+00 ( 11.988eV) - 0.4328428E+00 ( 11.778eV) - 0.4320879E+00 ( 11.758eV) - 0.4058933E+00 ( 11.045eV) - 0.4036008E+00 ( 10.983eV) - 0.3838791E+00 ( 10.446eV) - 0.3499977E+00 ( 9.524eV) - 0.3419526E+00 ( 9.305eV) - 0.3338071E+00 ( 9.083eV) - 0.3280098E+00 ( 8.926eV) - 0.3070612E+00 ( 8.356eV) - 0.3000043E+00 ( 8.164eV) - 0.2966247E+00 ( 8.072eV) - 0.2794842E+00 ( 7.605eV) - 0.2739806E+00 ( 7.455eV) - 0.2519360E+00 ( 6.856eV) - 0.2317836E+00 ( 6.307eV) - 0.2071155E+00 ( 5.636eV) - 0.2031959E+00 ( 5.529eV) - 0.1704018E+00 ( 4.637eV) - 0.1681161E+00 ( 4.575eV) - 0.1674894E+00 ( 4.558eV) - 0.1250638E+00 ( 3.403eV) - -0.7263623E-01 ( -1.977eV) - -0.8212464E-01 ( -2.235eV) - -0.1353722E+00 ( -3.684eV) - -0.1510766E+00 ( -4.111eV) - -0.1638279E+00 ( -4.458eV) - -0.1857140E+00 ( -5.054eV) - -0.1875459E+00 ( -5.103eV) - -0.2330847E+00 ( -6.343eV) - -0.2527279E+00 ( -6.877eV) - -0.2860903E+00 ( -7.785eV) - -0.3044089E+00 ( -8.283eV) - -0.4065384E+00 ( -11.063eV) - - Total PSPW energy : -0.2089151430E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306801E+01 - main loop : 0.147005E+02 - epilogue : 0.400822E-01 - total : 0.178086E+02 - cputime/step: 0.150005E+00 ( 98 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.121922E+00 0.124410E-02 - dot products : 0.269428E+01 0.274927E-01 - geodesic : 0.288353E+01 0.294238E-01 - ffm_dgemm : 0.540131E+00 0.551154E-02 - fmf_dgemm : 0.212946E+01 0.217292E-01 - m_diagonalize : 0.499501E-01 0.509695E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347434E+00 0.354524E-02 - local pseudopotentials : 0.872850E-03 0.890664E-05 - non-local pseudopotentials : 0.330533E+01 0.337278E-01 - hartree potentials : 0.125537E-01 0.128099E-03 - ion-ion interaction : 0.147601E+01 0.150613E-01 - structure factors : 0.109470E+00 0.111704E-02 - phase factors : 0.500679E-04 0.510897E-06 - masking and packing : 0.518376E+00 0.528955E-02 - queue fft : 0.464892E+01 0.474380E-01 - queue fft (serial) : 0.251276E+01 0.256404E-01 - queue fft (message passing): 0.177936E+01 0.181567E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:59:42 2011 <<< - Line search: - step= 0.50 grad=-2.4D-02 hess= 5.0D-02 energy= -208.915143 mode=bracket - new step= 0.24 predicted energy= -208.918537 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:59:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.294 0.627 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.451 9.632 > - reciprocal: b1=< 0.936 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.253 c= 9.726 - alpha= 86.623 beta= 92.244 gamma= 93.669 - omega= 727.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62578452 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 11:59:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089183893E+03 -0.96389E-04 0.21706E-01 - 20 -0.2089185529E+03 -0.14277E-05 0.41833E-05 - 30 -0.2089185558E+03 -0.29395E-07 0.57272E-07 - 40 -0.2089185559E+03 -0.54986E-09 0.13059E-08 - 50 -0.2089185559E+03 -0.23974E-09 0.14899E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 11:59:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089185559E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2233463059E+02 ( 0.46530E+00/electron) - hartree energy : 0.4516994565E+02 ( 0.94104E+00/electron) - exc-corr energy : -0.5267971159E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2015211561E+03 ( -0.95962E+01/ion) - - kinetic (planewave) : 0.1486795798E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1444601887E+03 ( -0.30096E+01/electron) - V_nl (planewave) : -0.4107024851E+01 ( -0.85563E-01/electron) - V_Coul (planewave) : 0.9033989129E+02 ( 0.18821E+01/electron) - V_xc. (planewave) : -0.6811762688E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8497801068E+00 - - orbital energies: - 0.6043905E+00 ( 16.446eV) - 0.5915575E+00 ( 16.097eV) - 0.5810616E+00 ( 15.812eV) - 0.5529423E+00 ( 15.046eV) - 0.5458422E+00 ( 14.853eV) - 0.5289670E+00 ( 14.394eV) - 0.5178948E+00 ( 14.093eV) - 0.5083203E+00 ( 13.832eV) - 0.4881229E+00 ( 13.283eV) - 0.4812125E+00 ( 13.095eV) - 0.4607475E+00 ( 12.538eV) - 0.4582895E+00 ( 12.471eV) - 0.4526646E+00 ( 12.318eV) - 0.4423497E+00 ( 12.037eV) - 0.4321219E+00 ( 11.759eV) - 0.4317008E+00 ( 11.747eV) - 0.4060914E+00 ( 11.050eV) - 0.4039066E+00 ( 10.991eV) - 0.3850915E+00 ( 10.479eV) - 0.3512763E+00 ( 9.559eV) - 0.3394451E+00 ( 9.237eV) - 0.3354048E+00 ( 9.127eV) - 0.3295395E+00 ( 8.967eV) - 0.3069683E+00 ( 8.353eV) - 0.2996507E+00 ( 8.154eV) - 0.2958426E+00 ( 8.050eV) - 0.2828623E+00 ( 7.697eV) - 0.2716535E+00 ( 7.392eV) - 0.2521317E+00 ( 6.861eV) - 0.2323223E+00 ( 6.322eV) - 0.2081820E+00 ( 5.665eV) - 0.2028900E+00 ( 5.521eV) - 0.1729742E+00 ( 4.707eV) - 0.1713434E+00 ( 4.663eV) - 0.1686793E+00 ( 4.590eV) - 0.1302647E+00 ( 3.545eV) - -0.7499366E-01 ( -2.041eV) - -0.8629054E-01 ( -2.348eV) - -0.1379942E+00 ( -3.755eV) - -0.1483098E+00 ( -4.036eV) - -0.1611576E+00 ( -4.385eV) - -0.1854037E+00 ( -5.045eV) - -0.1862471E+00 ( -5.068eV) - -0.2338268E+00 ( -6.363eV) - -0.2522087E+00 ( -6.863eV) - -0.2866348E+00 ( -7.800eV) - -0.3004212E+00 ( -8.175eV) - -0.4039026E+00 ( -10.991eV) - - Total PSPW energy : -0.2089185559E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306824E+01 - main loop : 0.143959E+02 - epilogue : 0.399568E-01 - total : 0.175041E+02 - cputime/step: 0.149958E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119551E+00 0.124532E-02 - dot products : 0.262085E+01 0.273005E-01 - geodesic : 0.277846E+01 0.289423E-01 - ffm_dgemm : 0.527618E+00 0.549603E-02 - fmf_dgemm : 0.207978E+01 0.216643E-01 - m_diagonalize : 0.487802E-01 0.508127E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340411E+00 0.354595E-02 - local pseudopotentials : 0.620127E-03 0.645965E-05 - non-local pseudopotentials : 0.324781E+01 0.338313E-01 - hartree potentials : 0.121665E-01 0.126734E-03 - ion-ion interaction : 0.147682E+01 0.153835E-01 - structure factors : 0.108431E+00 0.112949E-02 - phase factors : 0.500679E-04 0.521541E-06 - masking and packing : 0.508014E+00 0.529181E-02 - queue fft : 0.455235E+01 0.474203E-01 - queue fft (serial) : 0.246055E+01 0.256307E-01 - queue fft (message passing): 0.174263E+01 0.181524E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 11:59:59 2011 <<< - - -------- - Step 157 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15049256 5.12213957 3.38397154 - 2 Si 14.0000 3.97915528 6.28568375 6.98585961 - 3 Si 14.0000 1.02409455 10.11146055 4.22997924 - 4 Si 14.0000 4.10555330 1.29636276 6.13985192 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67415817 8.27257744 8.85095991 - 7 Mg 12.0000 4.45548967 3.13524588 1.51887124 - 8 O 8.0000 0.44507420 8.53304931 1.82419895 - 9 O 8.0000 4.68457364 2.87477401 8.54563220 - 10 O 8.0000 3.42998664 7.02035129 4.01144170 - 11 O 8.0000 1.69966120 4.38747203 6.35838945 - 12 O 8.0000 1.56795223 4.62175721 0.55182842 - 13 O 8.0000 3.56169561 6.78606611 9.81800274 - 14 O 8.0000 1.76365681 1.48412466 2.48732325 - 15 O 8.0000 3.36599103 9.92369866 7.88250790 - 16 O 8.0000 4.45964162 10.78835275 3.79966698 - 17 O 8.0000 0.67000622 0.61947057 6.57016417 - 18 O 8.0000 -0.02022090 7.72852593 5.78237002 - 19 O 8.0000 5.14986874 3.67929739 4.58746113 - 20 H 1.0000 4.73548520 7.48196819 2.48262786 - 21 H 1.0000 0.39416265 3.92585513 7.88720329 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.639 -0.294 0.627 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.451 9.632 > - a= 6.675 b= 11.253 c= 9.726 - alpha= 86.623 beta= 92.244 gamma= 93.669 - omega= 727.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 11:59:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.294 0.627 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.451 9.632 > - reciprocal: b1=< 0.936 0.018 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.253 c= 9.726 - alpha= 86.623 beta= 92.244 gamma= 93.669 - omega= 727.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62578452 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:00:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089185559E+03 -0.14177E-09 0.14954E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:00:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089185559E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2233463060E+02 ( 0.46530E+00/electron) - hartree energy : 0.4516994566E+02 ( 0.94104E+00/electron) - exc-corr energy : -0.5267971159E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2015211561E+03 ( -0.95962E+01/ion) - - kinetic (planewave) : 0.1486795799E+03 ( 0.30975E+01/electron) - V_local (planewave) : -0.1444601888E+03 ( -0.30096E+01/electron) - V_nl (planewave) : -0.4107024851E+01 ( -0.85563E-01/electron) - V_Coul (planewave) : 0.9033989132E+02 ( 0.18821E+01/electron) - V_xc. (planewave) : -0.6811762688E+02 ( -0.14191E+01/electron) - Virial Coefficient : -0.8497801068E+00 - - orbital energies: - 0.6043905E+00 ( 16.446eV) - 0.5915575E+00 ( 16.097eV) - 0.5810617E+00 ( 15.812eV) - 0.5529423E+00 ( 15.046eV) - 0.5458422E+00 ( 14.853eV) - 0.5289671E+00 ( 14.394eV) - 0.5178948E+00 ( 14.093eV) - 0.5083203E+00 ( 13.832eV) - 0.4881229E+00 ( 13.283eV) - 0.4812125E+00 ( 13.095eV) - 0.4607475E+00 ( 12.538eV) - 0.4582895E+00 ( 12.471eV) - 0.4526646E+00 ( 12.318eV) - 0.4423497E+00 ( 12.037eV) - 0.4321219E+00 ( 11.759eV) - 0.4317008E+00 ( 11.747eV) - 0.4060914E+00 ( 11.050eV) - 0.4039066E+00 ( 10.991eV) - 0.3850915E+00 ( 10.479eV) - 0.3512763E+00 ( 9.559eV) - 0.3394451E+00 ( 9.237eV) - 0.3354048E+00 ( 9.127eV) - 0.3295395E+00 ( 8.967eV) - 0.3069683E+00 ( 8.353eV) - 0.2996507E+00 ( 8.154eV) - 0.2958426E+00 ( 8.050eV) - 0.2828623E+00 ( 7.697eV) - 0.2716535E+00 ( 7.392eV) - 0.2521317E+00 ( 6.861eV) - 0.2323223E+00 ( 6.322eV) - 0.2081820E+00 ( 5.665eV) - 0.2028900E+00 ( 5.521eV) - 0.1729742E+00 ( 4.707eV) - 0.1713434E+00 ( 4.663eV) - 0.1686793E+00 ( 4.590eV) - 0.1302647E+00 ( 3.545eV) - -0.7499365E-01 ( -2.041eV) - -0.8629052E-01 ( -2.348eV) - -0.1379942E+00 ( -3.755eV) - -0.1483098E+00 ( -4.036eV) - -0.1611576E+00 ( -4.385eV) - -0.1854037E+00 ( -5.045eV) - -0.1862471E+00 ( -5.068eV) - -0.2338268E+00 ( -6.363eV) - -0.2522087E+00 ( -6.863eV) - -0.2866348E+00 ( -7.800eV) - -0.3004212E+00 ( -8.175eV) - -0.4039026E+00 ( -10.991eV) - - Total PSPW energy : -0.2089185559E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00172 0.00311 -0.00006 ) - 2 Si ( -0.00172 -0.00311 0.00006 ) - 3 Si ( 0.00801 0.00819 0.00609 ) - 4 Si ( -0.00801 -0.00819 -0.00609 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00117 -0.00177 0.00420 ) - 7 Mg ( -0.00117 0.00177 -0.00420 ) - 8 O ( 0.00793 -0.00958 -0.02608 ) - 9 O ( -0.00793 0.00958 0.02608 ) - 10 O ( 0.00279 0.02564 0.03103 ) - 11 O ( -0.00279 -0.02564 -0.03103 ) - 12 O ( -0.00727 0.00571 0.02833 ) - 13 O ( 0.00727 -0.00571 -0.02833 ) - 14 O ( -0.01641 -0.01067 0.01193 ) - 15 O ( 0.01641 0.01067 -0.01193 ) - 16 O ( -0.02631 0.00861 0.01614 ) - 17 O ( 0.02631 -0.00861 -0.01614 ) - 18 O ( -0.00089 -0.01823 -0.00160 ) - 19 O ( 0.00089 0.01823 0.00160 ) - 20 H ( 0.00211 -0.00094 0.00013 ) - 21 H ( -0.00211 0.00094 -0.00013 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.104394E+00 - |F|/nion = 0.497115E-02 - max|Fatom|= 0.403547E-01 ( 2.075eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04199 0.01679 -0.01459 ) - ( 0.02501 0.03742 -0.01003 ) - ( -0.01600 -0.00749 0.00617 ) - =================================================== - |S| = 0.68809E-01 - pressure = 0.285E-01 au - = 0.839E+01 Mbar - = 0.839E+03 GPa - = 0.828E+07 atm - - - dE/da = 0.03916 - dE/db = 0.03698 - dE/dc = 0.00756 - dE/dalpha = 0.10677 - dE/dbeta = 0.13504 - dE/dgamma = -0.18469 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223117E+00 - main loop : 0.551811E+01 - epilogue : 0.399740E-01 - total : 0.578120E+01 - cputime/step: 0.137953E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.361748E-01 0.904369E-02 - dot products : 0.316395E+00 0.790988E-01 - geodesic : 0.447493E-01 0.111873E-01 - ffm_dgemm : 0.144169E-01 0.360423E-02 - fmf_dgemm : 0.420325E-01 0.105081E-01 - m_diagonalize : 0.242496E-02 0.606239E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142303E-01 0.355756E-02 - local pseudopotentials : 0.515890E-02 0.128973E-02 - non-local pseudopotentials : 0.509750E+00 0.127438E+00 - hartree potentials : 0.571251E-03 0.142813E-03 - ion-ion interaction : 0.123867E+01 0.309668E+00 - structure factors : 0.317621E-01 0.794053E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.499418E-01 0.124854E-01 - queue fft : 0.189916E+00 0.474789E-01 - queue fft (serial) : 0.103159E+00 0.257897E-01 - queue fft (message passing): 0.722017E-01 0.180504E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:00:05 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 157 -208.91855590 -2.9D-03 0.30691 0.12137 0.00189 0.00464 11365.4 - - - Forcing step in negative mode 1 eval=-1.1D+01 grad=-1.6D-02 step= 9.0D-03 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:00:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991874213589 48.00000000000000 8.1257864110284572E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.633 > - a2=< -0.239 11.244 0.112 > - a3=< -1.270 0.455 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.673 b= 11.247 c= 9.721 - alpha= 86.593 beta= 92.181 gamma= 93.695 - omega= 726.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62592408 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:00:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089137015E+03 -0.26052E-05 0.54010E-03 - 20 -0.2089137061E+03 -0.34903E-07 0.14927E-06 - 30 -0.2089137061E+03 -0.61283E-09 0.13335E-08 - 40 -0.2089137061E+03 -0.53154E-09 0.22947E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:00:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089137061E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2240619397E+02 ( 0.46680E+00/electron) - hartree energy : 0.4516896159E+02 ( 0.94102E+00/electron) - exc-corr energy : -0.5269322346E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015928827E+03 ( -0.95997E+01/ion) - - kinetic (planewave) : 0.1487392500E+03 ( 0.30987E+01/electron) - V_local (planewave) : -0.1444233275E+03 ( -0.30088E+01/electron) - V_nl (planewave) : -0.4112484053E+01 ( -0.85677E-01/electron) - V_Coul (planewave) : 0.9033792318E+02 ( 0.18820E+01/electron) - V_xc. (planewave) : -0.6813516767E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493592379E+00 - - orbital energies: - 0.6056622E+00 ( 16.481eV) - 0.5926972E+00 ( 16.128eV) - 0.5818791E+00 ( 15.834eV) - 0.5538896E+00 ( 15.072eV) - 0.5466372E+00 ( 14.875eV) - 0.5293127E+00 ( 14.403eV) - 0.5186830E+00 ( 14.114eV) - 0.5098505E+00 ( 13.874eV) - 0.4893360E+00 ( 13.316eV) - 0.4823532E+00 ( 13.126eV) - 0.4616085E+00 ( 12.561eV) - 0.4593351E+00 ( 12.499eV) - 0.4538063E+00 ( 12.349eV) - 0.4434723E+00 ( 12.068eV) - 0.4331108E+00 ( 11.786eV) - 0.4324240E+00 ( 11.767eV) - 0.4065911E+00 ( 11.064eV) - 0.4045078E+00 ( 11.007eV) - 0.3861428E+00 ( 10.508eV) - 0.3520522E+00 ( 9.580eV) - 0.3402279E+00 ( 9.258eV) - 0.3359688E+00 ( 9.142eV) - 0.3301423E+00 ( 8.984eV) - 0.3074659E+00 ( 8.367eV) - 0.3004212E+00 ( 8.175eV) - 0.2964658E+00 ( 8.067eV) - 0.2836217E+00 ( 7.718eV) - 0.2721829E+00 ( 7.407eV) - 0.2524359E+00 ( 6.869eV) - 0.2329384E+00 ( 6.339eV) - 0.2092263E+00 ( 5.693eV) - 0.2029733E+00 ( 5.523eV) - 0.1738460E+00 ( 4.731eV) - 0.1715794E+00 ( 4.669eV) - 0.1691247E+00 ( 4.602eV) - 0.1307483E+00 ( 3.558eV) - -0.7422946E-01 ( -2.020eV) - -0.8515038E-01 ( -2.317eV) - -0.1373102E+00 ( -3.736eV) - -0.1472715E+00 ( -4.007eV) - -0.1604223E+00 ( -4.365eV) - -0.1847021E+00 ( -5.026eV) - -0.1856788E+00 ( -5.053eV) - -0.2333848E+00 ( -6.351eV) - -0.2516454E+00 ( -6.848eV) - -0.2862097E+00 ( -7.788eV) - -0.2998700E+00 ( -8.160eV) - -0.4037486E+00 ( -10.987eV) - - Total PSPW energy : -0.2089137061E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307962E+01 - main loop : 0.109965E+02 - epilogue : 0.399230E-01 - total : 0.141160E+02 - cputime/step: 0.148601E+00 ( 74 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.947969E-01 0.128104E-02 - dot products : 0.194636E+01 0.263022E-01 - geodesic : 0.196448E+01 0.265470E-01 - ffm_dgemm : 0.397820E+00 0.537594E-02 - fmf_dgemm : 0.157371E+01 0.212664E-01 - m_diagonalize : 0.368879E-01 0.498485E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.262429E+00 0.354633E-02 - local pseudopotentials : 0.711918E-03 0.962051E-05 - non-local pseudopotentials : 0.251627E+01 0.340036E-01 - hartree potentials : 0.970984E-02 0.131214E-03 - ion-ion interaction : 0.118181E+01 0.159704E-01 - structure factors : 0.854893E-01 0.115526E-02 - phase factors : 0.479221E-04 0.647596E-06 - masking and packing : 0.397459E+00 0.537106E-02 - queue fft : 0.353606E+01 0.477846E-01 - queue fft (serial) : 0.190337E+01 0.257212E-01 - queue fft (message passing): 0.135371E+01 0.182934E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:00:19 2011 <<< - Line search: - step= 0.90 grad=-1.5D-03 hess= 7.6D-03 energy= -208.913706 mode=bracket - new step= 0.10 predicted energy= -208.918627 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:00:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.294 0.628 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.452 9.631 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.253 c= 9.725 - alpha= 86.620 beta= 92.237 gamma= 93.672 - omega= 727.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62579947 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:00:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089186932E+03 -0.24271E-05 0.43400E-03 - 20 -0.2089186975E+03 -0.32252E-07 0.13991E-06 - 30 -0.2089186976E+03 -0.55704E-09 0.12348E-08 - 40 -0.2089186976E+03 -0.49828E-09 0.21251E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:00:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089186976E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234229418E+02 ( 0.46546E+00/electron) - hartree energy : 0.4517047629E+02 ( 0.94105E+00/electron) - exc-corr energy : -0.5268129105E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2015289059E+03 ( -0.95966E+01/ion) - - kinetic (planewave) : 0.1486878350E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1444580042E+03 ( -0.30095E+01/electron) - V_nl (planewave) : -0.4108807784E+01 ( -0.85600E-01/electron) - V_Coul (planewave) : 0.9034095258E+02 ( 0.18821E+01/electron) - V_xc. (planewave) : -0.6811968147E+02 ( -0.14192E+01/electron) - Virial Coefficient : -0.8497369057E+00 - - orbital energies: - 0.6045333E+00 ( 16.450eV) - 0.5916838E+00 ( 16.101eV) - 0.5811562E+00 ( 15.814eV) - 0.5530548E+00 ( 15.050eV) - 0.5459302E+00 ( 14.856eV) - 0.5290028E+00 ( 14.395eV) - 0.5179889E+00 ( 14.095eV) - 0.5084668E+00 ( 13.836eV) - 0.4882351E+00 ( 13.286eV) - 0.4813248E+00 ( 13.098eV) - 0.4608390E+00 ( 12.540eV) - 0.4584065E+00 ( 12.474eV) - 0.4527690E+00 ( 12.321eV) - 0.4424445E+00 ( 12.040eV) - 0.4322327E+00 ( 11.762eV) - 0.4317622E+00 ( 11.749eV) - 0.4061487E+00 ( 11.052eV) - 0.4039747E+00 ( 10.993eV) - 0.3851970E+00 ( 10.482eV) - 0.3513590E+00 ( 9.561eV) - 0.3395304E+00 ( 9.239eV) - 0.3354673E+00 ( 9.129eV) - 0.3296132E+00 ( 8.969eV) - 0.3070224E+00 ( 8.355eV) - 0.2997287E+00 ( 8.156eV) - 0.2959037E+00 ( 8.052eV) - 0.2829351E+00 ( 7.699eV) - 0.2717085E+00 ( 7.394eV) - 0.2521582E+00 ( 6.862eV) - 0.2323816E+00 ( 6.323eV) - 0.2082884E+00 ( 5.668eV) - 0.2028967E+00 ( 5.521eV) - 0.1730718E+00 ( 4.710eV) - 0.1713740E+00 ( 4.663eV) - 0.1687269E+00 ( 4.591eV) - 0.1303169E+00 ( 3.546eV) - -0.7490717E-01 ( -2.038eV) - -0.8616176E-01 ( -2.345eV) - -0.1379160E+00 ( -3.753eV) - -0.1481887E+00 ( -4.032eV) - -0.1610722E+00 ( -4.383eV) - -0.1853223E+00 ( -5.043eV) - -0.1861793E+00 ( -5.066eV) - -0.2337766E+00 ( -6.361eV) - -0.2521459E+00 ( -6.861eV) - -0.2865830E+00 ( -7.798eV) - -0.3003546E+00 ( -8.173eV) - -0.4038792E+00 ( -10.990eV) - - Total PSPW energy : -0.2089186976E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307764E+01 - main loop : 0.106894E+02 - epilogue : 0.400538E-01 - total : 0.138071E+02 - cputime/step: 0.150555E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.892808E-01 0.125748E-02 - dot products : 0.189012E+01 0.266214E-01 - geodesic : 0.194574E+01 0.274048E-01 - ffm_dgemm : 0.398793E+00 0.561681E-02 - fmf_dgemm : 0.155586E+01 0.219135E-01 - m_diagonalize : 0.368326E-01 0.518769E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.252245E+00 0.355274E-02 - local pseudopotentials : 0.607014E-03 0.854949E-05 - non-local pseudopotentials : 0.242482E+01 0.341525E-01 - hartree potentials : 0.915003E-02 0.128874E-03 - ion-ion interaction : 0.118121E+01 0.166367E-01 - structure factors : 0.841844E-01 0.118570E-02 - phase factors : 0.500679E-04 0.705182E-06 - masking and packing : 0.379614E+00 0.534667E-02 - queue fft : 0.336769E+01 0.474323E-01 - queue fft (serial) : 0.182110E+01 0.256493E-01 - queue fft (message passing): 0.128856E+01 0.181488E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:00:33 2011 <<< - - -------- - Step 158 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.15024405 5.12193701 3.38421589 - 2 Si 14.0000 3.97920386 6.28541775 6.98584314 - 3 Si 14.0000 1.02438473 10.11086930 4.23007907 - 4 Si 14.0000 4.10506318 1.29648546 6.13997996 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67450842 8.27230818 8.85094864 - 7 Mg 12.0000 4.45493950 3.13504657 1.51911038 - 8 O 8.0000 0.44476280 8.53249671 1.82420296 - 9 O 8.0000 4.68468511 2.87485805 8.54585607 - 10 O 8.0000 3.42978924 7.01999064 4.01168273 - 11 O 8.0000 1.69965867 4.38736412 6.35837630 - 12 O 8.0000 1.56793792 4.62164879 0.55209525 - 13 O 8.0000 3.56150999 6.78570597 9.81796377 - 14 O 8.0000 1.76344713 1.48399119 2.48760045 - 15 O 8.0000 3.36600078 9.92336357 7.88245858 - 16 O 8.0000 4.45854722 10.78765331 3.80003773 - 17 O 8.0000 0.67090069 0.61970145 6.57002129 - 18 O 8.0000 -0.02009686 7.72801006 5.78208595 - 19 O 8.0000 5.14954478 3.67934470 4.58797308 - 20 H 1.0000 4.73521457 7.48109187 2.48256098 - 21 H 1.0000 0.39423335 3.92626289 7.88749805 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.639 -0.294 0.628 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.452 9.631 > - a= 6.675 b= 11.253 c= 9.725 - alpha= 86.620 beta= 92.237 gamma= 93.672 - omega= 727.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:00:33 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.639 -0.294 0.628 > - a2=< -0.237 11.250 0.111 > - a3=< -1.273 0.452 9.631 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.675 b= 11.253 c= 9.725 - alpha= 86.620 beta= 92.237 gamma= 93.672 - omega= 727.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62579947 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:00:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089186976E+03 -0.16033E-09 0.21318E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:00:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089186976E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2234229412E+02 ( 0.46546E+00/electron) - hartree energy : 0.4517047622E+02 ( 0.94105E+00/electron) - exc-corr energy : -0.5268129102E+02 ( -0.10975E+01/electron) - ion-ion energy : -0.2015289059E+03 ( -0.95966E+01/ion) - - kinetic (planewave) : 0.1486878351E+03 ( 0.30977E+01/electron) - V_local (planewave) : -0.1444580044E+03 ( -0.30095E+01/electron) - V_nl (planewave) : -0.4108807616E+01 ( -0.85600E-01/electron) - V_Coul (planewave) : 0.9034095244E+02 ( 0.18821E+01/electron) - V_xc. (planewave) : -0.6811968142E+02 ( -0.14192E+01/electron) - Virial Coefficient : -0.8497369062E+00 - - orbital energies: - 0.6045333E+00 ( 16.450eV) - 0.5916838E+00 ( 16.101eV) - 0.5811562E+00 ( 15.814eV) - 0.5530548E+00 ( 15.050eV) - 0.5459302E+00 ( 14.856eV) - 0.5290028E+00 ( 14.395eV) - 0.5179889E+00 ( 14.095eV) - 0.5084668E+00 ( 13.836eV) - 0.4882351E+00 ( 13.286eV) - 0.4813248E+00 ( 13.098eV) - 0.4608390E+00 ( 12.540eV) - 0.4584065E+00 ( 12.474eV) - 0.4527691E+00 ( 12.321eV) - 0.4424445E+00 ( 12.040eV) - 0.4322327E+00 ( 11.762eV) - 0.4317622E+00 ( 11.749eV) - 0.4061487E+00 ( 11.052eV) - 0.4039747E+00 ( 10.993eV) - 0.3851971E+00 ( 10.482eV) - 0.3513590E+00 ( 9.561eV) - 0.3395304E+00 ( 9.239eV) - 0.3354673E+00 ( 9.129eV) - 0.3296132E+00 ( 8.969eV) - 0.3070224E+00 ( 8.355eV) - 0.2997287E+00 ( 8.156eV) - 0.2959037E+00 ( 8.052eV) - 0.2829351E+00 ( 7.699eV) - 0.2717085E+00 ( 7.394eV) - 0.2521582E+00 ( 6.862eV) - 0.2323816E+00 ( 6.323eV) - 0.2082884E+00 ( 5.668eV) - 0.2028967E+00 ( 5.521eV) - 0.1730718E+00 ( 4.710eV) - 0.1713740E+00 ( 4.663eV) - 0.1687269E+00 ( 4.591eV) - 0.1303169E+00 ( 3.546eV) - -0.7490717E-01 ( -2.038eV) - -0.8616174E-01 ( -2.345eV) - -0.1379159E+00 ( -3.753eV) - -0.1481887E+00 ( -4.032eV) - -0.1610722E+00 ( -4.383eV) - -0.1853223E+00 ( -5.043eV) - -0.1861793E+00 ( -5.066eV) - -0.2337766E+00 ( -6.361eV) - -0.2521459E+00 ( -6.861eV) - -0.2865830E+00 ( -7.798eV) - -0.3003546E+00 ( -8.173eV) - -0.4038792E+00 ( -10.990eV) - - Total PSPW energy : -0.2089186976E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00185 0.00315 -0.00017 ) - 2 Si ( -0.00185 -0.00315 0.00017 ) - 3 Si ( 0.00797 0.00812 0.00601 ) - 4 Si ( -0.00797 -0.00812 -0.00601 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00109 -0.00174 0.00401 ) - 7 Mg ( -0.00109 0.00174 -0.00401 ) - 8 O ( 0.00802 -0.00943 -0.02591 ) - 9 O ( -0.00802 0.00943 0.02591 ) - 10 O ( 0.00280 0.02563 0.03097 ) - 11 O ( -0.00280 -0.02563 -0.03097 ) - 12 O ( -0.00746 0.00549 0.02836 ) - 13 O ( 0.00746 -0.00549 -0.02836 ) - 14 O ( -0.01643 -0.01054 0.01180 ) - 15 O ( 0.01643 0.01054 -0.01180 ) - 16 O ( -0.02614 0.00872 0.01621 ) - 17 O ( 0.02614 -0.00872 -0.01621 ) - 18 O ( -0.00071 -0.01790 -0.00142 ) - 19 O ( 0.00071 0.01790 0.00142 ) - 20 H ( 0.00209 -0.00092 0.00013 ) - 21 H ( -0.00209 0.00092 -0.00013 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.103998E+00 - |F|/nion = 0.495228E-02 - max|Fatom|= 0.402958E-01 ( 2.072eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.04147 0.01670 -0.01435 ) - ( 0.02492 0.03706 -0.00983 ) - ( -0.01574 -0.00731 0.00591 ) - =================================================== - |S| = 0.68055E-01 - pressure = 0.281E-01 au - = 0.828E+01 Mbar - = 0.828E+03 GPa - = 0.817E+07 atm - - - dE/da = 0.03867 - dE/db = 0.03663 - dE/dc = 0.00727 - dE/dalpha = 0.10463 - dE/dbeta = 0.13297 - dE/dgamma = -0.18387 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224601E+00 - main loop : 0.551666E+01 - epilogue : 0.401590E-01 - total : 0.578142E+01 - cputime/step: 0.137917E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.361888E-01 0.904721E-02 - dot products : 0.315706E+00 0.789264E-01 - geodesic : 0.447123E-01 0.111781E-01 - ffm_dgemm : 0.143559E-01 0.358897E-02 - fmf_dgemm : 0.421441E-01 0.105360E-01 - m_diagonalize : 0.247097E-02 0.617743E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141978E-01 0.354946E-02 - local pseudopotentials : 0.532794E-02 0.133198E-02 - non-local pseudopotentials : 0.507823E+00 0.126956E+00 - hartree potentials : 0.600100E-03 0.150025E-03 - ion-ion interaction : 0.123882E+01 0.309706E+00 - structure factors : 0.318465E-01 0.796163E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.508902E-01 0.127226E-01 - queue fft : 0.190327E+00 0.475817E-01 - queue fft (serial) : 0.103193E+00 0.257982E-01 - queue fft (message passing): 0.727139E-01 0.181785E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:00:39 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 158 -208.91869761 -1.4D-04 0.30624 0.12087 0.00015 0.00065 11399.1 - ok ok - - Forcing step in negative mode 1 eval=-1.6D+01 grad= 1.7D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:00:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99965115134401 48.00000000000000 3.4884865598883152E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.299 0.621 > - a2=< -0.244 11.229 0.115 > - a3=< -1.263 0.461 9.620 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.646 > - lattice: a= 6.666 b= 11.232 c= 9.714 - alpha= 86.541 beta= 92.244 gamma= 93.754 - omega= 724.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1659 waves 1659 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62608435 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:00:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088922669E+03 -0.29439E-03 0.68938E-01 - 20 -0.2088927769E+03 -0.36633E-05 0.16167E-04 - 30 -0.2088927841E+03 -0.68212E-07 0.17354E-06 - 40 -0.2088927843E+03 -0.11597E-08 0.30945E-08 - 50 -0.2088927843E+03 -0.77581E-09 0.30863E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:00:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088927843E+03 ( -0.99473E+01/ion) - total orbital energy: 0.2260111524E+02 ( 0.47086E+00/electron) - hartree energy : 0.4539226518E+02 ( 0.94567E+00/electron) - exc-corr energy : -0.5272582423E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015541266E+03 ( -0.95978E+01/ion) - - kinetic (planewave) : 0.1488822084E+03 ( 0.31017E+01/electron) - V_local (planewave) : -0.1447559551E+03 ( -0.30157E+01/electron) - V_nl (planewave) : -0.4131351876E+01 ( -0.86070E-01/electron) - V_Coul (planewave) : 0.9078453037E+02 ( 0.18913E+01/electron) - V_xc. (planewave) : -0.6817831653E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8481946534E+00 - - orbital energies: - 0.6112384E+00 ( 16.633eV) - 0.5976507E+00 ( 16.263eV) - 0.5830314E+00 ( 15.865eV) - 0.5553680E+00 ( 15.112eV) - 0.5484329E+00 ( 14.924eV) - 0.5266310E+00 ( 14.330eV) - 0.5243765E+00 ( 14.269eV) - 0.5157085E+00 ( 14.033eV) - 0.4921816E+00 ( 13.393eV) - 0.4854161E+00 ( 13.209eV) - 0.4656951E+00 ( 12.672eV) - 0.4643336E+00 ( 12.635eV) - 0.4569315E+00 ( 12.434eV) - 0.4462684E+00 ( 12.144eV) - 0.4362139E+00 ( 11.870eV) - 0.4328035E+00 ( 11.777eV) - 0.4069978E+00 ( 11.075eV) - 0.4057795E+00 ( 11.042eV) - 0.3903848E+00 ( 10.623eV) - 0.3555786E+00 ( 9.676eV) - 0.3426549E+00 ( 9.324eV) - 0.3374707E+00 ( 9.183eV) - 0.3300162E+00 ( 8.980eV) - 0.3094505E+00 ( 8.421eV) - 0.3019662E+00 ( 8.217eV) - 0.2993388E+00 ( 8.145eV) - 0.2848029E+00 ( 7.750eV) - 0.2729823E+00 ( 7.428eV) - 0.2512520E+00 ( 6.837eV) - 0.2342365E+00 ( 6.374eV) - 0.2143347E+00 ( 5.832eV) - 0.2011497E+00 ( 5.474eV) - 0.1793215E+00 ( 4.880eV) - 0.1710547E+00 ( 4.655eV) - 0.1673305E+00 ( 4.553eV) - 0.1322891E+00 ( 3.600eV) - -0.7345452E-01 ( -1.999eV) - -0.8028474E-01 ( -2.185eV) - -0.1356611E+00 ( -3.692eV) - -0.1443023E+00 ( -3.927eV) - -0.1580321E+00 ( -4.300eV) - -0.1813597E+00 ( -4.935eV) - -0.1849735E+00 ( -5.033eV) - -0.2346482E+00 ( -6.385eV) - -0.2496049E+00 ( -6.792eV) - -0.2862224E+00 ( -7.789eV) - -0.2973332E+00 ( -8.091eV) - -0.4042385E+00 ( -11.000eV) - - Total PSPW energy : -0.2088927843E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308555E+01 - main loop : 0.140651E+02 - epilogue : 0.398951E-01 - total : 0.171905E+02 - cputime/step: 0.149628E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118126E+00 0.125666E-02 - dot products : 0.255047E+01 0.271326E-01 - geodesic : 0.271418E+01 0.288743E-01 - ffm_dgemm : 0.524129E+00 0.557584E-02 - fmf_dgemm : 0.205626E+01 0.218752E-01 - m_diagonalize : 0.478113E-01 0.508631E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333156E+00 0.354421E-02 - local pseudopotentials : 0.715017E-03 0.760657E-05 - non-local pseudopotentials : 0.313038E+01 0.333019E-01 - hartree potentials : 0.118327E-01 0.125880E-03 - ion-ion interaction : 0.147671E+01 0.157097E-01 - structure factors : 0.108479E+00 0.115403E-02 - phase factors : 0.538826E-04 0.573219E-06 - masking and packing : 0.498226E+00 0.530027E-02 - queue fft : 0.442635E+01 0.470888E-01 - queue fft (serial) : 0.239813E+01 0.255120E-01 - queue fft (message passing): 0.170621E+01 0.181512E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:00:56 2011 <<< - Line search: - step= 1.00 grad=-9.8D-03 hess= 3.6D-02 energy= -208.892784 mode=bracket - new step= 0.14 predicted energy= -208.919367 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:00:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.294 0.627 > - a2=< -0.238 11.247 0.112 > - a3=< -1.271 0.453 9.630 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.674 b= 11.250 c= 9.724 - alpha= 86.609 beta= 92.238 gamma= 93.683 - omega= 726.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62583836 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:00:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089194959E+03 -0.24053E-03 0.51104E-01 - 20 -0.2089199141E+03 -0.31664E-05 0.13313E-04 - 30 -0.2089199204E+03 -0.59238E-07 0.14652E-06 - 40 -0.2089199206E+03 -0.10214E-08 0.28718E-08 - 50 -0.2089199206E+03 -0.69113E-09 0.29112E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:01:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199206E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2237854703E+02 ( 0.46622E+00/electron) - hartree energy : 0.4519861645E+02 ( 0.94164E+00/electron) - exc-corr energy : -0.5268772928E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2015402993E+03 ( -0.95972E+01/ion) - - kinetic (planewave) : 0.1487227942E+03 ( 0.30984E+01/electron) - V_local (planewave) : -0.1444945007E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.4118801874E+01 ( -0.85808E-01/electron) - V_Coul (planewave) : 0.9039723289E+02 ( 0.18833E+01/electron) - V_xc. (planewave) : -0.6812817747E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8495284657E+00 - - orbital energies: - 0.6054164E+00 ( 16.474eV) - 0.5925069E+00 ( 16.123eV) - 0.5814007E+00 ( 15.821eV) - 0.5534132E+00 ( 15.059eV) - 0.5462625E+00 ( 14.865eV) - 0.5286308E+00 ( 14.385eV) - 0.5185834E+00 ( 14.111eV) - 0.5097272E+00 ( 13.870eV) - 0.4886984E+00 ( 13.298eV) - 0.4817894E+00 ( 13.110eV) - 0.4614005E+00 ( 12.555eV) - 0.4591898E+00 ( 12.495eV) - 0.4533439E+00 ( 12.336eV) - 0.4429096E+00 ( 12.052eV) - 0.4328492E+00 ( 11.779eV) - 0.4318921E+00 ( 11.752eV) - 0.4062599E+00 ( 11.055eV) - 0.4042203E+00 ( 10.999eV) - 0.3859513E+00 ( 10.502eV) - 0.3518938E+00 ( 9.576eV) - 0.3399560E+00 ( 9.251eV) - 0.3357189E+00 ( 9.135eV) - 0.3297040E+00 ( 8.972eV) - 0.3073333E+00 ( 8.363eV) - 0.3000002E+00 ( 8.163eV) - 0.2962756E+00 ( 8.062eV) - 0.2833390E+00 ( 7.710eV) - 0.2719113E+00 ( 7.399eV) - 0.2520541E+00 ( 6.859eV) - 0.2326404E+00 ( 6.331eV) - 0.2091243E+00 ( 5.691eV) - 0.2025823E+00 ( 5.513eV) - 0.1739152E+00 ( 4.733eV) - 0.1713661E+00 ( 4.663eV) - 0.1685442E+00 ( 4.586eV) - 0.1305897E+00 ( 3.554eV) - -0.7465426E-01 ( -2.031eV) - -0.8529118E-01 ( -2.321eV) - -0.1375631E+00 ( -3.743eV) - -0.1476006E+00 ( -4.016eV) - -0.1606322E+00 ( -4.371eV) - -0.1847242E+00 ( -5.027eV) - -0.1859234E+00 ( -5.059eV) - -0.2338287E+00 ( -6.363eV) - -0.2517429E+00 ( -6.850eV) - -0.2863973E+00 ( -7.793eV) - -0.2998968E+00 ( -8.161eV) - -0.4038657E+00 ( -10.990eV) - - Total PSPW energy : -0.2089199206E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307306E+01 - main loop : 0.142998E+02 - epilogue : 0.397329E-01 - total : 0.174126E+02 - cputime/step: 0.150525E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118823E+00 0.125077E-02 - dot products : 0.261078E+01 0.274819E-01 - geodesic : 0.277715E+01 0.292332E-01 - ffm_dgemm : 0.526310E+00 0.554011E-02 - fmf_dgemm : 0.207093E+01 0.217993E-01 - m_diagonalize : 0.482349E-01 0.507736E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336724E+00 0.354446E-02 - local pseudopotentials : 0.630140E-03 0.663306E-05 - non-local pseudopotentials : 0.321996E+01 0.338943E-01 - hartree potentials : 0.121775E-01 0.128184E-03 - ion-ion interaction : 0.147623E+01 0.155392E-01 - structure factors : 0.108013E+00 0.113698E-02 - phase factors : 0.519753E-04 0.547108E-06 - masking and packing : 0.502974E+00 0.529447E-02 - queue fft : 0.450445E+01 0.474153E-01 - queue fft (serial) : 0.243466E+01 0.256280E-01 - queue fft (message passing): 0.172472E+01 0.181549E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:01:14 2011 <<< - - -------- - Step 159 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14750088 5.12164236 3.38635609 - 2 Si 14.0000 3.98109876 6.28348351 6.98182062 - 3 Si 14.0000 1.03061032 10.10698178 4.23010121 - 4 Si 14.0000 4.09798933 1.29814408 6.13807550 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67903259 8.26993873 8.85166917 - 7 Mg 12.0000 4.44956705 3.13518713 1.51650754 - 8 O 8.0000 0.44201369 8.52899246 1.82287235 - 9 O 8.0000 4.68658596 2.87613341 8.54530436 - 10 O 8.0000 3.42943598 7.01872543 4.01081499 - 11 O 8.0000 1.69916367 4.38640043 6.35736172 - 12 O 8.0000 1.56982340 4.62270755 0.55324508 - 13 O 8.0000 3.55877624 6.78241832 9.81493163 - 14 O 8.0000 1.76073729 1.48256539 2.48989927 - 15 O 8.0000 3.36786235 9.92256048 7.87827744 - 16 O 8.0000 4.44608863 10.78449378 3.79839049 - 17 O 8.0000 0.68251101 0.62063208 6.56978622 - 18 O 8.0000 -0.01802147 7.72270504 5.77900522 - 19 O 8.0000 5.14662111 3.68242083 4.58917149 - 20 H 1.0000 4.73423436 7.47346654 2.47432633 - 21 H 1.0000 0.39436529 3.93165933 7.89385038 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.638 -0.294 0.627 > - a2=< -0.238 11.247 0.112 > - a3=< -1.271 0.453 9.630 > - a= 6.674 b= 11.250 c= 9.724 - alpha= 86.609 beta= 92.238 gamma= 93.683 - omega= 726.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:01:14 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.294 0.627 > - a2=< -0.238 11.247 0.112 > - a3=< -1.271 0.453 9.630 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.559 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.674 b= 11.250 c= 9.724 - alpha= 86.609 beta= 92.238 gamma= 93.683 - omega= 726.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62583836 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:01:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199206E+03 -0.28074E-09 0.30247E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:01:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199206E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2237854704E+02 ( 0.46622E+00/electron) - hartree energy : 0.4519861643E+02 ( 0.94164E+00/electron) - exc-corr energy : -0.5268772920E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2015402993E+03 ( -0.95972E+01/ion) - - kinetic (planewave) : 0.1487227932E+03 ( 0.30984E+01/electron) - V_local (planewave) : -0.1444944999E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.4118801813E+01 ( -0.85808E-01/electron) - V_Coul (planewave) : 0.9039723285E+02 ( 0.18833E+01/electron) - V_xc. (planewave) : -0.6812817737E+02 ( -0.14193E+01/electron) - Virial Coefficient : -0.8495284647E+00 - - orbital energies: - 0.6054164E+00 ( 16.474eV) - 0.5925069E+00 ( 16.123eV) - 0.5814007E+00 ( 15.821eV) - 0.5534132E+00 ( 15.059eV) - 0.5462625E+00 ( 14.865eV) - 0.5286308E+00 ( 14.385eV) - 0.5185834E+00 ( 14.111eV) - 0.5097272E+00 ( 13.870eV) - 0.4886984E+00 ( 13.298eV) - 0.4817894E+00 ( 13.110eV) - 0.4614005E+00 ( 12.555eV) - 0.4591898E+00 ( 12.495eV) - 0.4533439E+00 ( 12.336eV) - 0.4429096E+00 ( 12.052eV) - 0.4328492E+00 ( 11.779eV) - 0.4318921E+00 ( 11.752eV) - 0.4062599E+00 ( 11.055eV) - 0.4042203E+00 ( 10.999eV) - 0.3859513E+00 ( 10.502eV) - 0.3518938E+00 ( 9.576eV) - 0.3399560E+00 ( 9.251eV) - 0.3357189E+00 ( 9.135eV) - 0.3297040E+00 ( 8.972eV) - 0.3073333E+00 ( 8.363eV) - 0.3000002E+00 ( 8.163eV) - 0.2962756E+00 ( 8.062eV) - 0.2833390E+00 ( 7.710eV) - 0.2719113E+00 ( 7.399eV) - 0.2520541E+00 ( 6.859eV) - 0.2326403E+00 ( 6.331eV) - 0.2091243E+00 ( 5.691eV) - 0.2025823E+00 ( 5.513eV) - 0.1739152E+00 ( 4.733eV) - 0.1713661E+00 ( 4.663eV) - 0.1685442E+00 ( 4.586eV) - 0.1305898E+00 ( 3.554eV) - -0.7465425E-01 ( -2.031eV) - -0.8529121E-01 ( -2.321eV) - -0.1375631E+00 ( -3.743eV) - -0.1476006E+00 ( -4.016eV) - -0.1606322E+00 ( -4.371eV) - -0.1847242E+00 ( -5.027eV) - -0.1859234E+00 ( -5.059eV) - -0.2338287E+00 ( -6.363eV) - -0.2517429E+00 ( -6.850eV) - -0.2863974E+00 ( -7.793eV) - -0.2998968E+00 ( -8.161eV) - -0.4038657E+00 ( -10.990eV) - - Total PSPW energy : -0.2089199206E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00303 0.00342 -0.00172 ) - 2 Si ( -0.00303 -0.00342 0.00172 ) - 3 Si ( 0.00682 0.00697 0.00539 ) - 4 Si ( -0.00682 -0.00697 -0.00539 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( 0.00000 -0.00074 0.00219 ) - 7 Mg ( 0.00000 0.00074 -0.00219 ) - 8 O ( 0.00914 -0.00711 -0.02408 ) - 9 O ( -0.00914 0.00711 0.02408 ) - 10 O ( 0.00268 0.02519 0.03009 ) - 11 O ( -0.00268 -0.02519 -0.03009 ) - 12 O ( -0.00959 0.00321 0.02905 ) - 13 O ( 0.00959 -0.00321 -0.02905 ) - 14 O ( -0.01668 -0.00802 0.01018 ) - 15 O ( 0.01668 0.00802 -0.01018 ) - 16 O ( -0.02273 0.01018 0.01727 ) - 17 O ( 0.02273 -0.01018 -0.01727 ) - 18 O ( 0.00147 -0.01274 0.00057 ) - 19 O ( -0.00147 0.01274 -0.00057 ) - 20 H ( 0.00195 -0.00054 0.00044 ) - 21 H ( -0.00195 0.00054 -0.00044 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.989457E-01 - |F|/nion = 0.471170E-02 - max|Fatom|= 0.393364E-01 ( 2.023eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03873 0.01662 -0.01433 ) - ( 0.02516 0.03569 -0.00830 ) - ( -0.01590 -0.00601 0.00608 ) - =================================================== - |S| = 0.65449E-01 - pressure = 0.268E-01 au - = 0.790E+01 Mbar - = 0.790E+03 GPa - = 0.779E+07 atm - - - dE/da = 0.03591 - dE/db = 0.03527 - dE/dc = 0.00751 - dE/dalpha = 0.08985 - dE/dbeta = 0.13231 - dE/dgamma = -0.18464 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225223E+00 - main loop : 0.551743E+01 - epilogue : 0.400419E-01 - total : 0.578270E+01 - cputime/step: 0.137936E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.360224E-01 0.900561E-02 - dot products : 0.316814E+00 0.792034E-01 - geodesic : 0.447013E-01 0.111753E-01 - ffm_dgemm : 0.144799E-01 0.361997E-02 - fmf_dgemm : 0.419784E-01 0.104946E-01 - m_diagonalize : 0.240183E-02 0.600457E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142050E-01 0.355124E-02 - local pseudopotentials : 0.535774E-02 0.133944E-02 - non-local pseudopotentials : 0.509127E+00 0.127282E+00 - hartree potentials : 0.589848E-03 0.147462E-03 - ion-ion interaction : 0.123889E+01 0.309723E+00 - structure factors : 0.319345E-01 0.798362E-02 - phase factors : 0.600815E-04 0.150204E-04 - masking and packing : 0.502553E-01 0.125638E-01 - queue fft : 0.190277E+00 0.475692E-01 - queue fft (serial) : 0.103340E+00 0.258351E-01 - queue fft (message passing): 0.725703E-01 0.181426E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:01:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 159 -208.91992056 -1.2D-03 0.29777 0.11475 0.00064 0.00278 11439.5 - ok - - Forcing step in negative mode 1 eval=-1.9D+01 grad=-1.9D-02 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:01:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974463699427 47.99999999999999 2.5536300572781556E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.298 0.636 > - a2=< -0.243 11.233 0.113 > - a3=< -1.265 0.458 9.621 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.670 b= 11.237 c= 9.715 - alpha= 86.565 beta= 92.131 gamma= 93.735 - omega= 724.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62616800 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:01:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088970990E+03 -0.79158E-04 0.17944E-01 - 20 -0.2088972372E+03 -0.10420E-05 0.44574E-05 - 30 -0.2088972393E+03 -0.20755E-07 0.53053E-07 - 40 -0.2088972393E+03 -0.76315E-09 0.90791E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:01:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088972393E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2253404841E+02 ( 0.46946E+00/electron) - hartree energy : 0.4527817664E+02 ( 0.94330E+00/electron) - exc-corr energy : -0.5271251601E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2016012604E+03 ( -0.96001E+01/ion) - - kinetic (planewave) : 0.1488178936E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445562001E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4123333018E+01 ( -0.85903E-01/electron) - V_Coul (planewave) : 0.9055635328E+02 ( 0.18866E+01/electron) - V_xc. (planewave) : -0.6816066531E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8485797113E+00 - - orbital energies: - 0.6093165E+00 ( 16.580eV) - 0.5957474E+00 ( 16.211eV) - 0.5827436E+00 ( 15.857eV) - 0.5546841E+00 ( 15.094eV) - 0.5477792E+00 ( 14.906eV) - 0.5281055E+00 ( 14.371eV) - 0.5220737E+00 ( 14.206eV) - 0.5145054E+00 ( 14.001eV) - 0.4911213E+00 ( 13.364eV) - 0.4845599E+00 ( 13.186eV) - 0.4641657E+00 ( 12.631eV) - 0.4626088E+00 ( 12.588eV) - 0.4562186E+00 ( 12.414eV) - 0.4449108E+00 ( 12.107eV) - 0.4353406E+00 ( 11.846eV) - 0.4326347E+00 ( 11.773eV) - 0.4064794E+00 ( 11.061eV) - 0.4053431E+00 ( 11.030eV) - 0.3888405E+00 ( 10.581eV) - 0.3540805E+00 ( 9.635eV) - 0.3421352E+00 ( 9.310eV) - 0.3369734E+00 ( 9.170eV) - 0.3303505E+00 ( 8.989eV) - 0.3088379E+00 ( 8.404eV) - 0.3018253E+00 ( 8.213eV) - 0.2983025E+00 ( 8.117eV) - 0.2843532E+00 ( 7.738eV) - 0.2728099E+00 ( 7.424eV) - 0.2517615E+00 ( 6.851eV) - 0.2335647E+00 ( 6.356eV) - 0.2125163E+00 ( 5.783eV) - 0.2017185E+00 ( 5.489eV) - 0.1767754E+00 ( 4.810eV) - 0.1709467E+00 ( 4.652eV) - 0.1681003E+00 ( 4.574eV) - 0.1313763E+00 ( 3.575eV) - -0.7371698E-01 ( -2.006eV) - -0.8149551E-01 ( -2.218eV) - -0.1363249E+00 ( -3.710eV) - -0.1452873E+00 ( -3.954eV) - -0.1587292E+00 ( -4.319eV) - -0.1828408E+00 ( -4.975eV) - -0.1851328E+00 ( -5.038eV) - -0.2341046E+00 ( -6.370eV) - -0.2503978E+00 ( -6.814eV) - -0.2859071E+00 ( -7.780eV) - -0.2984714E+00 ( -8.122eV) - -0.4041742E+00 ( -10.998eV) - - Total PSPW energy : -0.2088972393E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309003E+01 - main loop : 0.126979E+02 - epilogue : 0.401042E-01 - total : 0.158280E+02 - cputime/step: 0.147650E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.107451E+00 0.124944E-02 - dot products : 0.230380E+01 0.267884E-01 - geodesic : 0.242822E+01 0.282351E-01 - ffm_dgemm : 0.486809E+00 0.566057E-02 - fmf_dgemm : 0.190699E+01 0.221743E-01 - m_diagonalize : 0.447206E-01 0.520008E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.305076E+00 0.354740E-02 - local pseudopotentials : 0.678062E-03 0.788445E-05 - non-local pseudopotentials : 0.285723E+01 0.332236E-01 - hartree potentials : 0.110319E-01 0.128278E-03 - ion-ion interaction : 0.118102E+01 0.137327E-01 - structure factors : 0.909951E-01 0.105808E-02 - phase factors : 0.498295E-04 0.579413E-06 - masking and packing : 0.458309E+00 0.532917E-02 - queue fft : 0.408791E+01 0.475339E-01 - queue fft (serial) : 0.222087E+01 0.258241E-01 - queue fft (message passing): 0.157266E+01 0.182868E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:01:35 2011 <<< - Line search: - step= 1.00 grad=-4.9D-03 hess= 2.8D-02 energy= -208.897239 mode=bracket - new step= 0.09 predicted energy= -208.920135 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:01:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.295 0.628 > - a2=< -0.239 11.246 0.112 > - a3=< -1.271 0.453 9.629 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.674 b= 11.249 c= 9.723 - alpha= 86.605 beta= 92.229 gamma= 93.687 - omega= 726.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62586735 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:01:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089202077E+03 -0.73712E-04 0.14886E-01 - 20 -0.2089203347E+03 -0.97521E-06 0.40993E-05 - 30 -0.2089203368E+03 -0.20019E-07 0.49394E-07 - 40 -0.2089203368E+03 -0.76498E-09 0.90403E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:01:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089203368E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2239215888E+02 ( 0.46650E+00/electron) - hartree energy : 0.4520669819E+02 ( 0.94181E+00/electron) - exc-corr energy : -0.5269027533E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2015470469E+03 ( -0.95975E+01/ion) - - kinetic (planewave) : 0.1487367013E+03 ( 0.30987E+01/electron) - V_local (planewave) : -0.1445036194E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.4122794628E+01 ( -0.85892E-01/electron) - V_Coul (planewave) : 0.9041339638E+02 ( 0.18836E+01/electron) - V_xc. (planewave) : -0.6813152472E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8494510186E+00 - - orbital energies: - 0.6057319E+00 ( 16.483eV) - 0.5928087E+00 ( 16.131eV) - 0.5815359E+00 ( 15.825eV) - 0.5535362E+00 ( 15.063eV) - 0.5464060E+00 ( 14.869eV) - 0.5285434E+00 ( 14.383eV) - 0.5188430E+00 ( 14.119eV) - 0.5101685E+00 ( 13.883eV) - 0.4888636E+00 ( 13.303eV) - 0.4819800E+00 ( 13.115eV) - 0.4616262E+00 ( 12.562eV) - 0.4594869E+00 ( 12.503eV) - 0.4535787E+00 ( 12.343eV) - 0.4430584E+00 ( 12.056eV) - 0.4330775E+00 ( 11.785eV) - 0.4319388E+00 ( 11.754eV) - 0.4062771E+00 ( 11.055eV) - 0.4043280E+00 ( 11.002eV) - 0.3862126E+00 ( 10.509eV) - 0.3520746E+00 ( 9.581eV) - 0.3401483E+00 ( 9.256eV) - 0.3357996E+00 ( 9.138eV) - 0.3297675E+00 ( 8.974eV) - 0.3074606E+00 ( 8.366eV) - 0.3001399E+00 ( 8.167eV) - 0.2964259E+00 ( 8.066eV) - 0.2834531E+00 ( 7.713eV) - 0.2719875E+00 ( 7.401eV) - 0.2520260E+00 ( 6.858eV) - 0.2327158E+00 ( 6.333eV) - 0.2094216E+00 ( 5.699eV) - 0.2024862E+00 ( 5.510eV) - 0.1741473E+00 ( 4.739eV) - 0.1713469E+00 ( 4.663eV) - 0.1685032E+00 ( 4.585eV) - 0.1306531E+00 ( 3.555eV) - -0.7454507E-01 ( -2.028eV) - -0.8492653E-01 ( -2.311eV) - -0.1374311E+00 ( -3.740eV) - -0.1473733E+00 ( -4.010eV) - -0.1604514E+00 ( -4.366eV) - -0.1845371E+00 ( -5.022eV) - -0.1858264E+00 ( -5.057eV) - -0.2338317E+00 ( -6.363eV) - -0.2516092E+00 ( -6.847eV) - -0.2863195E+00 ( -7.791eV) - -0.2997548E+00 ( -8.157eV) - -0.4038731E+00 ( -10.990eV) - - Total PSPW energy : -0.2089203368E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306815E+01 - main loop : 0.128753E+02 - epilogue : 0.398760E-01 - total : 0.159834E+02 - cputime/step: 0.147992E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.108769E+00 0.125021E-02 - dot products : 0.235614E+01 0.270821E-01 - geodesic : 0.252293E+01 0.289992E-01 - ffm_dgemm : 0.489049E+00 0.562125E-02 - fmf_dgemm : 0.192321E+01 0.221059E-01 - m_diagonalize : 0.452130E-01 0.519689E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308804E+00 0.354947E-02 - local pseudopotentials : 0.903845E-03 0.103890E-04 - non-local pseudopotentials : 0.290087E+01 0.333433E-01 - hartree potentials : 0.111639E-01 0.128321E-03 - ion-ion interaction : 0.118130E+01 0.135782E-01 - structure factors : 0.913639E-01 0.105016E-02 - phase factors : 0.500679E-04 0.575493E-06 - masking and packing : 0.462247E+00 0.531318E-02 - queue fft : 0.412889E+01 0.474585E-01 - queue fft (serial) : 0.223107E+01 0.256445E-01 - queue fft (message passing): 0.158057E+01 0.181674E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:01:51 2011 <<< - - -------- - Step 160 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14646355 5.12196797 3.38693369 - 2 Si 14.0000 3.98182730 6.28212293 6.98146463 - 3 Si 14.0000 1.03277369 10.10538245 4.23066501 - 4 Si 14.0000 4.09551716 1.29870844 6.13773330 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68069701 8.26908525 8.85194014 - 7 Mg 12.0000 4.44759384 3.13500564 1.51645817 - 8 O 8.0000 0.44102982 8.52775148 1.82246789 - 9 O 8.0000 4.68726103 2.87633941 8.54593042 - 10 O 8.0000 3.42945749 7.01833665 4.01139285 - 11 O 8.0000 1.69883336 4.38575424 6.35700546 - 12 O 8.0000 1.57043217 4.62268484 0.55387797 - 13 O 8.0000 3.55785868 6.78140605 9.81452034 - 14 O 8.0000 1.75984151 1.48210570 2.49113878 - 15 O 8.0000 3.36844934 9.92198519 7.87725954 - 16 O 8.0000 4.44201165 10.78335463 3.79843305 - 17 O 8.0000 0.68627920 0.62073627 6.56996526 - 18 O 8.0000 -0.01732420 7.72082066 5.77798772 - 19 O 8.0000 5.14561505 3.68327023 4.59041059 - 20 H 1.0000 4.73331018 7.47086510 2.47268707 - 21 H 1.0000 0.39498067 3.93322579 7.89571124 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.638 -0.295 0.628 > - a2=< -0.239 11.246 0.112 > - a3=< -1.271 0.453 9.629 > - a= 6.674 b= 11.249 c= 9.723 - alpha= 86.605 beta= 92.229 gamma= 93.687 - omega= 726.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:01:51 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.638 -0.295 0.628 > - a2=< -0.239 11.246 0.112 > - a3=< -1.271 0.453 9.629 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.674 b= 11.249 c= 9.723 - alpha= 86.605 beta= 92.229 gamma= 93.687 - omega= 726.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62586735 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:01:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089203368E+03 -0.18522E-09 0.31958E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:01:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089203368E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2239215925E+02 ( 0.46650E+00/electron) - hartree energy : 0.4520669860E+02 ( 0.94181E+00/electron) - exc-corr energy : -0.5269027544E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2015470469E+03 ( -0.95975E+01/ion) - - kinetic (planewave) : 0.1487367021E+03 ( 0.30987E+01/electron) - V_local (planewave) : -0.1445036203E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.4122794887E+01 ( -0.85892E-01/electron) - V_Coul (planewave) : 0.9041339720E+02 ( 0.18836E+01/electron) - V_xc. (planewave) : -0.6813152487E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8494510169E+00 - - orbital energies: - 0.6057319E+00 ( 16.483eV) - 0.5928087E+00 ( 16.131eV) - 0.5815359E+00 ( 15.825eV) - 0.5535362E+00 ( 15.063eV) - 0.5464060E+00 ( 14.869eV) - 0.5285434E+00 ( 14.383eV) - 0.5188430E+00 ( 14.119eV) - 0.5101685E+00 ( 13.883eV) - 0.4888636E+00 ( 13.303eV) - 0.4819800E+00 ( 13.115eV) - 0.4616262E+00 ( 12.562eV) - 0.4594869E+00 ( 12.503eV) - 0.4535787E+00 ( 12.343eV) - 0.4430584E+00 ( 12.056eV) - 0.4330775E+00 ( 11.785eV) - 0.4319388E+00 ( 11.754eV) - 0.4062771E+00 ( 11.055eV) - 0.4043280E+00 ( 11.002eV) - 0.3862126E+00 ( 10.509eV) - 0.3520746E+00 ( 9.581eV) - 0.3401483E+00 ( 9.256eV) - 0.3357996E+00 ( 9.138eV) - 0.3297675E+00 ( 8.974eV) - 0.3074605E+00 ( 8.366eV) - 0.3001399E+00 ( 8.167eV) - 0.2964260E+00 ( 8.066eV) - 0.2834532E+00 ( 7.713eV) - 0.2719875E+00 ( 7.401eV) - 0.2520260E+00 ( 6.858eV) - 0.2327158E+00 ( 6.333eV) - 0.2094216E+00 ( 5.699eV) - 0.2024862E+00 ( 5.510eV) - 0.1741473E+00 ( 4.739eV) - 0.1713469E+00 ( 4.663eV) - 0.1685032E+00 ( 4.585eV) - 0.1306531E+00 ( 3.555eV) - -0.7454508E-01 ( -2.028eV) - -0.8492651E-01 ( -2.311eV) - -0.1374311E+00 ( -3.740eV) - -0.1473733E+00 ( -4.010eV) - -0.1604514E+00 ( -4.366eV) - -0.1845371E+00 ( -5.022eV) - -0.1858264E+00 ( -5.057eV) - -0.2338317E+00 ( -6.363eV) - -0.2516092E+00 ( -6.847eV) - -0.2863194E+00 ( -7.791eV) - -0.2997548E+00 ( -8.157eV) - -0.4038731E+00 ( -10.990eV) - - Total PSPW energy : -0.2089203368E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00341 0.00355 -0.00209 ) - 2 Si ( -0.00341 -0.00355 0.00209 ) - 3 Si ( 0.00647 0.00661 0.00491 ) - 4 Si ( -0.00647 -0.00661 -0.00491 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00043 -0.00047 0.00156 ) - 7 Mg ( 0.00043 0.00047 -0.00156 ) - 8 O ( 0.00962 -0.00644 -0.02332 ) - 9 O ( -0.00962 0.00644 0.02332 ) - 10 O ( 0.00256 0.02485 0.02978 ) - 11 O ( -0.00256 -0.02485 -0.02978 ) - 12 O ( -0.01034 0.00262 0.02914 ) - 13 O ( 0.01034 -0.00262 -0.02914 ) - 14 O ( -0.01680 -0.00727 0.00965 ) - 15 O ( 0.01680 0.00727 -0.00965 ) - 16 O ( -0.02160 0.01052 0.01765 ) - 17 O ( 0.02160 -0.01052 -0.01765 ) - 18 O ( 0.00212 -0.01123 0.00131 ) - 19 O ( -0.00212 0.01123 -0.00131 ) - 20 H ( 0.00196 -0.00042 0.00053 ) - 21 H ( -0.00196 0.00042 -0.00053 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.974294E-01 - |F|/nion = 0.463949E-02 - max|Fatom|= 0.388662E-01 ( 1.999eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03770 0.01656 -0.01399 ) - ( 0.02520 0.03510 -0.00775 ) - ( -0.01548 -0.00553 0.00608 ) - =================================================== - |S| = 0.64228E-01 - pressure = 0.263E-01 au - = 0.774E+01 Mbar - = 0.774E+03 GPa - = 0.763E+07 atm - - - dE/da = 0.03493 - dE/db = 0.03468 - dE/dc = 0.00748 - dE/dalpha = 0.08429 - dE/dbeta = 0.12890 - dE/dgamma = -0.18446 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224597E+00 - main loop : 0.555319E+01 - epilogue : 0.402150E-01 - total : 0.581800E+01 - cputime/step: 0.138830E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.359950E-01 0.899875E-02 - dot products : 0.333392E+00 0.833479E-01 - geodesic : 0.780010E-01 0.195003E-01 - ffm_dgemm : 0.143664E-01 0.359160E-02 - fmf_dgemm : 0.421288E-01 0.105322E-01 - m_diagonalize : 0.239301E-02 0.598252E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141819E-01 0.354546E-02 - local pseudopotentials : 0.510216E-02 0.127554E-02 - non-local pseudopotentials : 0.508757E+00 0.127189E+00 - hartree potentials : 0.590086E-03 0.147521E-03 - ion-ion interaction : 0.123915E+01 0.309786E+00 - structure factors : 0.317698E-01 0.794244E-02 - phase factors : 0.588894E-04 0.147223E-04 - masking and packing : 0.502117E-01 0.125529E-01 - queue fft : 0.190314E+00 0.475786E-01 - queue fft (serial) : 0.103423E+00 0.258558E-01 - queue fft (message passing): 0.724931E-01 0.181233E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:01:57 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 160 -208.92033679 -4.2D-04 0.29494 0.11285 0.00026 0.00118 11477.2 - ok ok - - Forcing step in negative mode 1 eval=-2.9D+01 grad=-3.3D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:01:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974513775047 47.99999999999999 2.5486224952686598E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.298 0.638 > - a2=< -0.244 11.229 0.114 > - a3=< -1.264 0.458 9.620 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.232 c= 9.713 - alpha= 86.561 beta= 92.110 gamma= 93.747 - omega= 724.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62630423 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:02:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088976142E+03 -0.19467E-03 0.43819E-01 - 20 -0.2088979533E+03 -0.26005E-05 0.11045E-04 - 30 -0.2088979586E+03 -0.51905E-07 0.14127E-06 - 40 -0.2088979587E+03 -0.79005E-09 0.22117E-08 - 50 -0.2088979587E+03 -0.52714E-09 0.20993E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:02:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088979587E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2257623982E+02 ( 0.47034E+00/electron) - hartree energy : 0.4535879853E+02 ( 0.94497E+00/electron) - exc-corr energy : -0.5272107583E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015664473E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488709139E+03 ( 0.31015E+01/electron) - V_local (planewave) : -0.1446970946E+03 ( -0.30145E+01/electron) - V_nl (planewave) : -0.4143053533E+01 ( -0.86314E-01/electron) - V_Coul (planewave) : 0.9071759705E+02 ( 0.18899E+01/electron) - V_xc. (planewave) : -0.6817212308E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8483502303E+00 - - orbital energies: - 0.6106884E+00 ( 16.618eV) - 0.5973530E+00 ( 16.255eV) - 0.5831659E+00 ( 15.869eV) - 0.5545069E+00 ( 15.089eV) - 0.5482858E+00 ( 14.920eV) - 0.5268973E+00 ( 14.338eV) - 0.5248829E+00 ( 14.283eV) - 0.5158258E+00 ( 14.036eV) - 0.4914687E+00 ( 13.374eV) - 0.4852713E+00 ( 13.205eV) - 0.4655648E+00 ( 12.669eV) - 0.4641799E+00 ( 12.631eV) - 0.4573512E+00 ( 12.445eV) - 0.4451685E+00 ( 12.114eV) - 0.4359706E+00 ( 11.863eV) - 0.4322260E+00 ( 11.762eV) - 0.4060045E+00 ( 11.048eV) - 0.4056692E+00 ( 11.039eV) - 0.3899319E+00 ( 10.611eV) - 0.3548759E+00 ( 9.657eV) - 0.3431974E+00 ( 9.339eV) - 0.3370687E+00 ( 9.172eV) - 0.3299616E+00 ( 8.979eV) - 0.3096997E+00 ( 8.427eV) - 0.3024992E+00 ( 8.231eV) - 0.2992521E+00 ( 8.143eV) - 0.2839265E+00 ( 7.726eV) - 0.2728565E+00 ( 7.425eV) - 0.2512769E+00 ( 6.838eV) - 0.2335474E+00 ( 6.355eV) - 0.2141702E+00 ( 5.828eV) - 0.2011310E+00 ( 5.473eV) - 0.1774142E+00 ( 4.828eV) - 0.1705082E+00 ( 4.640eV) - 0.1670597E+00 ( 4.546eV) - 0.1311856E+00 ( 3.570eV) - -0.7349729E-01 ( -2.000eV) - -0.7928818E-01 ( -2.158eV) - -0.1360823E+00 ( -3.703eV) - -0.1445527E+00 ( -3.934eV) - -0.1579124E+00 ( -4.297eV) - -0.1820432E+00 ( -4.954eV) - -0.1851027E+00 ( -5.037eV) - -0.2347992E+00 ( -6.389eV) - -0.2498855E+00 ( -6.800eV) - -0.2860812E+00 ( -7.785eV) - -0.2979964E+00 ( -8.109eV) - -0.4046824E+00 ( -11.012eV) - - Total PSPW energy : -0.2088979587E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308541E+01 - main loop : 0.140234E+02 - epilogue : 0.399990E-01 - total : 0.171488E+02 - cputime/step: 0.150789E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116669E+00 0.125450E-02 - dot products : 0.253249E+01 0.272311E-01 - geodesic : 0.267057E+01 0.287158E-01 - ffm_dgemm : 0.525022E+00 0.564539E-02 - fmf_dgemm : 0.205258E+01 0.220707E-01 - m_diagonalize : 0.482812E-01 0.519153E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329842E+00 0.354669E-02 - local pseudopotentials : 0.825167E-03 0.887276E-05 - non-local pseudopotentials : 0.314164E+01 0.337810E-01 - hartree potentials : 0.117946E-01 0.126823E-03 - ion-ion interaction : 0.147767E+01 0.158889E-01 - structure factors : 0.107718E+00 0.115826E-02 - phase factors : 0.531673E-04 0.571692E-06 - masking and packing : 0.494759E+00 0.531999E-02 - queue fft : 0.441901E+01 0.475162E-01 - queue fft (serial) : 0.240096E+01 0.258168E-01 - queue fft (message passing): 0.169952E+01 0.182744E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:02:14 2011 <<< - Line search: - step= 1.00 grad=-6.9D-03 hess= 2.9D-02 energy= -208.897959 mode=bracket - new step= 0.12 predicted energy= -208.920748 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:02:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.244 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.247 c= 9.722 - alpha= 86.600 beta= 92.215 gamma= 93.694 - omega= 726.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62591895 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:02:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089187427E+03 -0.16562E-03 0.33939E-01 - 20 -0.2089190304E+03 -0.22798E-05 0.92650E-05 - 30 -0.2089190351E+03 -0.46647E-07 0.12234E-06 - 40 -0.2089190352E+03 -0.74037E-09 0.21147E-08 - 50 -0.2089190352E+03 -0.38159E-09 0.19966E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:02:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089190352E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2241424539E+02 ( 0.46696E+00/electron) - hartree energy : 0.4522207630E+02 ( 0.94213E+00/electron) - exc-corr energy : -0.5269382021E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015535932E+03 ( -0.95978E+01/ion) - - kinetic (planewave) : 0.1487523882E+03 ( 0.30990E+01/electron) - V_local (planewave) : -0.1445205845E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4125501888E+01 ( -0.85948E-01/electron) - V_Coul (planewave) : 0.9044415260E+02 ( 0.18843E+01/electron) - V_xc. (planewave) : -0.6813620907E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493184166E+00 - - orbital energies: - 0.6062084E+00 ( 16.496eV) - 0.5933426E+00 ( 16.146eV) - 0.5817076E+00 ( 15.829eV) - 0.5536178E+00 ( 15.065eV) - 0.5466450E+00 ( 14.875eV) - 0.5283231E+00 ( 14.377eV) - 0.5193634E+00 ( 14.133eV) - 0.5111204E+00 ( 13.908eV) - 0.4890792E+00 ( 13.309eV) - 0.4823355E+00 ( 13.125eV) - 0.4620200E+00 ( 12.572eV) - 0.4600392E+00 ( 12.518eV) - 0.4539784E+00 ( 12.353eV) - 0.4433553E+00 ( 12.064eV) - 0.4335229E+00 ( 11.797eV) - 0.4320039E+00 ( 11.756eV) - 0.4062040E+00 ( 11.053eV) - 0.4045273E+00 ( 11.008eV) - 0.3866732E+00 ( 10.522eV) - 0.3523631E+00 ( 9.588eV) - 0.3404888E+00 ( 9.265eV) - 0.3359120E+00 ( 9.141eV) - 0.3298251E+00 ( 8.975eV) - 0.3077326E+00 ( 8.374eV) - 0.3004231E+00 ( 8.175eV) - 0.2967456E+00 ( 8.075eV) - 0.2836116E+00 ( 7.718eV) - 0.2721244E+00 ( 7.405eV) - 0.2519355E+00 ( 6.856eV) - 0.2328220E+00 ( 6.335eV) - 0.2099994E+00 ( 5.714eV) - 0.2022627E+00 ( 5.504eV) - 0.1745129E+00 ( 4.749eV) - 0.1712563E+00 ( 4.660eV) - 0.1683684E+00 ( 4.582eV) - 0.1307115E+00 ( 3.557eV) - -0.7441632E-01 ( -2.025eV) - -0.8422666E-01 ( -2.292eV) - -0.1372580E+00 ( -3.735eV) - -0.1470232E+00 ( -4.001eV) - -0.1601442E+00 ( -4.358eV) - -0.1842351E+00 ( -5.013eV) - -0.1857107E+00 ( -5.053eV) - -0.2339273E+00 ( -6.366eV) - -0.2513846E+00 ( -6.841eV) - -0.2862265E+00 ( -7.789eV) - -0.2995343E+00 ( -8.151eV) - -0.4039529E+00 ( -10.992eV) - - Total PSPW energy : -0.2089190352E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306723E+01 - main loop : 0.141717E+02 - epilogue : 0.401349E-01 - total : 0.172790E+02 - cputime/step: 0.152383E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117153E+00 0.125971E-02 - dot products : 0.255997E+01 0.275265E-01 - geodesic : 0.279048E+01 0.300051E-01 - ffm_dgemm : 0.527058E+00 0.566729E-02 - fmf_dgemm : 0.209709E+01 0.225494E-01 - m_diagonalize : 0.481288E-01 0.517514E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329918E+00 0.354751E-02 - local pseudopotentials : 0.910997E-03 0.979567E-05 - non-local pseudopotentials : 0.320393E+01 0.344509E-01 - hartree potentials : 0.121393E-01 0.130530E-03 - ion-ion interaction : 0.147639E+01 0.158752E-01 - structure factors : 0.107841E+00 0.115959E-02 - phase factors : 0.510216E-04 0.548619E-06 - masking and packing : 0.495167E+00 0.532438E-02 - queue fft : 0.442926E+01 0.476264E-01 - queue fft (serial) : 0.238452E+01 0.256400E-01 - queue fft (message passing): 0.169628E+01 0.182395E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:02:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:02:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.453 9.629 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.674 b= 11.248 c= 9.723 - alpha= 86.604 beta= 92.225 gamma= 93.689 - omega= 726.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62588025 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:02:35 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089205362E+03 -0.17889E-05 0.34922E-03 - 20 -0.2089205393E+03 -0.24418E-07 0.97361E-07 - 30 -0.2089205393E+03 -0.48203E-09 0.12970E-08 - 40 -0.2089205393E+03 -0.41969E-09 0.18041E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:02:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089205393E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2239770962E+02 ( 0.46662E+00/electron) - hartree energy : 0.4521102585E+02 ( 0.94190E+00/electron) - exc-corr energy : -0.5269126496E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2015487904E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487422655E+03 ( 0.30988E+01/electron) - V_local (planewave) : -0.1445091573E+03 ( -0.30106E+01/electron) - V_nl (planewave) : -0.4124618035E+01 ( -0.85930E-01/electron) - V_Coul (planewave) : 0.9042205169E+02 ( 0.18838E+01/electron) - V_xc. (planewave) : -0.6813283230E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8494193326E+00 - - orbital energies: - 0.6058695E+00 ( 16.487eV) - 0.5929474E+00 ( 16.135eV) - 0.5815882E+00 ( 15.826eV) - 0.5535705E+00 ( 15.064eV) - 0.5464627E+00 ( 14.870eV) - 0.5284850E+00 ( 14.381eV) - 0.5189726E+00 ( 14.122eV) - 0.5103828E+00 ( 13.888eV) - 0.4889218E+00 ( 13.304eV) - 0.4820572E+00 ( 13.118eV) - 0.4617302E+00 ( 12.564eV) - 0.4596263E+00 ( 12.507eV) - 0.4536879E+00 ( 12.346eV) - 0.4431086E+00 ( 12.058eV) - 0.4331757E+00 ( 11.787eV) - 0.4319431E+00 ( 11.754eV) - 0.4062647E+00 ( 11.055eV) - 0.4043711E+00 ( 11.004eV) - 0.3863335E+00 ( 10.513eV) - 0.3521514E+00 ( 9.583eV) - 0.3402361E+00 ( 9.258eV) - 0.3358252E+00 ( 9.138eV) - 0.3297797E+00 ( 8.974eV) - 0.3075197E+00 ( 8.368eV) - 0.3002029E+00 ( 8.169eV) - 0.2964989E+00 ( 8.068eV) - 0.2834922E+00 ( 7.714eV) - 0.2720155E+00 ( 7.402eV) - 0.2520052E+00 ( 6.857eV) - 0.2327390E+00 ( 6.333eV) - 0.2095633E+00 ( 5.703eV) - 0.2024294E+00 ( 5.508eV) - 0.1742428E+00 ( 4.741eV) - 0.1713266E+00 ( 4.662eV) - 0.1684642E+00 ( 4.584eV) - 0.1306673E+00 ( 3.556eV) - -0.7450484E-01 ( -2.027eV) - -0.8474696E-01 ( -2.306eV) - -0.1373824E+00 ( -3.738eV) - -0.1472806E+00 ( -4.008eV) - -0.1603727E+00 ( -4.364eV) - -0.1844541E+00 ( -5.019eV) - -0.1857911E+00 ( -5.056eV) - -0.2338493E+00 ( -6.363eV) - -0.2515496E+00 ( -6.845eV) - -0.2862902E+00 ( -7.790eV) - -0.2996951E+00 ( -8.155eV) - -0.4038868E+00 ( -10.990eV) - - Total PSPW energy : -0.2089205393E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306824E+01 - main loop : 0.107032E+02 - epilogue : 0.401530E-01 - total : 0.138116E+02 - cputime/step: 0.150749E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.893331E-01 0.125821E-02 - dot products : 0.189668E+01 0.267138E-01 - geodesic : 0.195600E+01 0.275493E-01 - ffm_dgemm : 0.399501E+00 0.562677E-02 - fmf_dgemm : 0.155795E+01 0.219429E-01 - m_diagonalize : 0.370922E-01 0.522425E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251639E+00 0.354421E-02 - local pseudopotentials : 0.626802E-03 0.882820E-05 - non-local pseudopotentials : 0.242886E+01 0.342093E-01 - hartree potentials : 0.914454E-02 0.128796E-03 - ion-ion interaction : 0.118120E+01 0.166366E-01 - structure factors : 0.842490E-01 0.118661E-02 - phase factors : 0.500679E-04 0.705182E-06 - masking and packing : 0.379778E+00 0.534899E-02 - queue fft : 0.336698E+01 0.474223E-01 - queue fft (serial) : 0.181959E+01 0.256281E-01 - queue fft (message passing): 0.128877E+01 0.181518E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:02:45 2011 <<< -warning: line search wanted E= -208.920748 found E= -208.919035 Backtracked to alpha= 0.03 - - -------- - Step 161 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14594010 5.12233531 3.38712362 - 2 Si 14.0000 3.98222679 6.28129722 6.98134573 - 3 Si 14.0000 1.03397145 10.10461820 4.23100775 - 4 Si 14.0000 4.09419544 1.29901433 6.13746161 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68155155 8.26869936 8.85205278 - 7 Mg 12.0000 4.44661534 3.13493317 1.51641658 - 8 O 8.0000 0.44056288 8.52721922 1.82223956 - 9 O 8.0000 4.68760401 2.87641331 8.54622980 - 10 O 8.0000 3.42958034 7.01823145 4.01170636 - 11 O 8.0000 1.69858656 4.38540108 6.35676299 - 12 O 8.0000 1.57078779 4.62267345 0.55416722 - 13 O 8.0000 3.55737910 6.78095908 9.81430213 - 14 O 8.0000 1.75933764 1.48192599 2.49176693 - 15 O 8.0000 3.36882925 9.92170654 7.87670243 - 16 O 8.0000 4.43994776 10.78298064 3.79834539 - 17 O 8.0000 0.68821913 0.62065189 6.57012397 - 18 O 8.0000 -0.01694069 7.71989467 5.77747672 - 19 O 8.0000 5.14510758 3.68373786 4.59099263 - 20 H 1.0000 4.73273455 7.46965771 2.47181586 - 21 H 1.0000 0.39543235 3.93397482 7.89665350 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.453 9.629 > - a= 6.674 b= 11.248 c= 9.723 - alpha= 86.604 beta= 92.225 gamma= 93.689 - omega= 726.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:02:45 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.453 9.629 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.674 b= 11.248 c= 9.723 - alpha= 86.604 beta= 92.225 gamma= 93.689 - omega= 726.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62588025 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:02:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089205393E+03 -0.13458E-09 0.16897E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:02:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089205393E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2239770979E+02 ( 0.46662E+00/electron) - hartree energy : 0.4521102603E+02 ( 0.94190E+00/electron) - exc-corr energy : -0.5269126498E+02 ( -0.10977E+01/electron) - ion-ion energy : -0.2015487904E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487422659E+03 ( 0.30988E+01/electron) - V_local (planewave) : -0.1445091578E+03 ( -0.30106E+01/electron) - V_nl (planewave) : -0.4124618053E+01 ( -0.85930E-01/electron) - V_Coul (planewave) : 0.9042205206E+02 ( 0.18838E+01/electron) - V_xc. (planewave) : -0.6813283233E+02 ( -0.14194E+01/electron) - Virial Coefficient : -0.8494193318E+00 - - orbital energies: - 0.6058695E+00 ( 16.487eV) - 0.5929474E+00 ( 16.135eV) - 0.5815882E+00 ( 15.826eV) - 0.5535705E+00 ( 15.064eV) - 0.5464627E+00 ( 14.870eV) - 0.5284850E+00 ( 14.381eV) - 0.5189727E+00 ( 14.122eV) - 0.5103828E+00 ( 13.888eV) - 0.4889218E+00 ( 13.304eV) - 0.4820572E+00 ( 13.118eV) - 0.4617302E+00 ( 12.564eV) - 0.4596263E+00 ( 12.507eV) - 0.4536879E+00 ( 12.346eV) - 0.4431086E+00 ( 12.058eV) - 0.4331757E+00 ( 11.787eV) - 0.4319431E+00 ( 11.754eV) - 0.4062647E+00 ( 11.055eV) - 0.4043712E+00 ( 11.004eV) - 0.3863335E+00 ( 10.513eV) - 0.3521514E+00 ( 9.583eV) - 0.3402361E+00 ( 9.258eV) - 0.3358252E+00 ( 9.138eV) - 0.3297797E+00 ( 8.974eV) - 0.3075197E+00 ( 8.368eV) - 0.3002029E+00 ( 8.169eV) - 0.2964989E+00 ( 8.068eV) - 0.2834922E+00 ( 7.714eV) - 0.2720155E+00 ( 7.402eV) - 0.2520052E+00 ( 6.857eV) - 0.2327390E+00 ( 6.333eV) - 0.2095633E+00 ( 5.703eV) - 0.2024294E+00 ( 5.508eV) - 0.1742428E+00 ( 4.741eV) - 0.1713266E+00 ( 4.662eV) - 0.1684642E+00 ( 4.584eV) - 0.1306673E+00 ( 3.556eV) - -0.7450483E-01 ( -2.027eV) - -0.8474694E-01 ( -2.306eV) - -0.1373823E+00 ( -3.738eV) - -0.1472806E+00 ( -4.008eV) - -0.1603727E+00 ( -4.364eV) - -0.1844541E+00 ( -5.019eV) - -0.1857911E+00 ( -5.056eV) - -0.2338493E+00 ( -6.363eV) - -0.2515496E+00 ( -6.845eV) - -0.2862902E+00 ( -7.790eV) - -0.2996951E+00 ( -8.155eV) - -0.4038868E+00 ( -10.990eV) - - Total PSPW energy : -0.2089205393E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00355 0.00361 -0.00223 ) - 2 Si ( -0.00355 -0.00361 0.00223 ) - 3 Si ( 0.00627 0.00643 0.00462 ) - 4 Si ( -0.00627 -0.00643 -0.00462 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00065 -0.00032 0.00127 ) - 7 Mg ( 0.00065 0.00032 -0.00127 ) - 8 O ( 0.00988 -0.00611 -0.02293 ) - 9 O ( -0.00988 0.00611 0.02293 ) - 10 O ( 0.00249 0.02464 0.02961 ) - 11 O ( -0.00249 -0.02464 -0.02961 ) - 12 O ( -0.01071 0.00237 0.02915 ) - 13 O ( 0.01071 -0.00237 -0.02915 ) - 14 O ( -0.01685 -0.00693 0.00940 ) - 15 O ( 0.01685 0.00693 -0.00940 ) - 16 O ( -0.02099 0.01063 0.01785 ) - 17 O ( 0.02099 -0.01063 -0.01785 ) - 18 O ( 0.00240 -0.01051 0.00167 ) - 19 O ( -0.00240 0.01051 -0.00167 ) - 20 H ( 0.00198 -0.00035 0.00058 ) - 21 H ( -0.00198 0.00035 -0.00058 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.966658E-01 - |F|/nion = 0.460313E-02 - max|Fatom|= 0.386026E-01 ( 1.985eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03729 0.01655 -0.01387 ) - ( 0.02525 0.03485 -0.00749 ) - ( -0.01532 -0.00531 0.00614 ) - =================================================== - |S| = 0.63756E-01 - pressure = 0.261E-01 au - = 0.768E+01 Mbar - = 0.768E+03 GPa - = 0.758E+07 atm - - - dE/da = 0.03453 - dE/db = 0.03443 - dE/dc = 0.00755 - dE/dalpha = 0.08177 - dE/dbeta = 0.12757 - dE/dgamma = -0.18459 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.225208E+00 - main loop : 0.552860E+01 - epilogue : 0.398631E-01 - total : 0.579367E+01 - cputime/step: 0.138215E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.360889E-01 0.902224E-02 - dot products : 0.316507E+00 0.791267E-01 - geodesic : 0.446842E-01 0.111710E-01 - ffm_dgemm : 0.143399E-01 0.358498E-02 - fmf_dgemm : 0.420256E-01 0.105064E-01 - m_diagonalize : 0.242615E-02 0.606537E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141730E-01 0.354326E-02 - local pseudopotentials : 0.504613E-02 0.126153E-02 - non-local pseudopotentials : 0.510535E+00 0.127634E+00 - hartree potentials : 0.558615E-03 0.139654E-03 - ion-ion interaction : 0.123917E+01 0.309793E+00 - structure factors : 0.318322E-01 0.795805E-02 - phase factors : 0.591278E-04 0.147820E-04 - masking and packing : 0.507388E-01 0.126847E-01 - queue fft : 0.190242E+00 0.475605E-01 - queue fft (serial) : 0.103155E+00 0.257887E-01 - queue fft (message passing): 0.725970E-01 0.181493E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:02:51 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 161 -208.92053933 -2.0D-04 0.29538 0.11189 0.00011 0.00049 11531.2 - ok ok - - Forcing step in negative mode 1 eval=-4.3D+01 grad=-4.5D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:02:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99974534860259 47.99999999999999 2.5465139741243092E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.299 0.638 > - a2=< -0.244 11.227 0.113 > - a3=< -1.264 0.458 9.619 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.230 c= 9.713 - alpha= 86.562 beta= 92.107 gamma= 93.748 - omega= 724.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62637670 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:02:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088977491E+03 -0.24529E-03 0.54444E-01 - 20 -0.2088981778E+03 -0.33352E-05 0.14132E-04 - 30 -0.2088981847E+03 -0.66277E-07 0.18584E-06 - 40 -0.2088981848E+03 -0.97893E-09 0.27330E-08 - 50 -0.2088981848E+03 -0.64855E-09 0.26047E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:03:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088981848E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2258969212E+02 ( 0.47062E+00/electron) - hartree energy : 0.4538197246E+02 ( 0.94546E+00/electron) - exc-corr energy : -0.5272335023E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015577569E+03 ( -0.95980E+01/ion) - - kinetic (planewave) : 0.1488869156E+03 ( 0.31018E+01/electron) - V_local (planewave) : -0.1447348093E+03 ( -0.30153E+01/electron) - V_nl (planewave) : -0.4151156462E+01 ( -0.86482E-01/electron) - V_Coul (planewave) : 0.9076394493E+02 ( 0.18909E+01/electron) - V_xc. (planewave) : -0.6817520266E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8482761764E+00 - - orbital energies: - 0.6110377E+00 ( 16.627eV) - 0.5979316E+00 ( 16.271eV) - 0.5834280E+00 ( 15.876eV) - 0.5543574E+00 ( 15.085eV) - 0.5485391E+00 ( 14.927eV) - 0.5266962E+00 ( 14.332eV) - 0.5261299E+00 ( 14.317eV) - 0.5162807E+00 ( 14.049eV) - 0.4914388E+00 ( 13.373eV) - 0.4855402E+00 ( 13.212eV) - 0.4661183E+00 ( 12.684eV) - 0.4647618E+00 ( 12.647eV) - 0.4579283E+00 ( 12.461eV) - 0.4449877E+00 ( 12.109eV) - 0.4360513E+00 ( 11.866eV) - 0.4320007E+00 ( 11.755eV) - 0.4058488E+00 ( 11.044eV) - 0.4057762E+00 ( 11.042eV) - 0.3902398E+00 ( 10.619eV) - 0.3550436E+00 ( 9.661eV) - 0.3437017E+00 ( 9.353eV) - 0.3370918E+00 ( 9.173eV) - 0.3296484E+00 ( 8.970eV) - 0.3102146E+00 ( 8.441eV) - 0.3028450E+00 ( 8.241eV) - 0.2996481E+00 ( 8.154eV) - 0.2835500E+00 ( 7.716eV) - 0.2729364E+00 ( 7.427eV) - 0.2512068E+00 ( 6.836eV) - 0.2334714E+00 ( 6.353eV) - 0.2146498E+00 ( 5.841eV) - 0.2010733E+00 ( 5.472eV) - 0.1772114E+00 ( 4.822eV) - 0.1703705E+00 ( 4.636eV) - 0.1666364E+00 ( 4.534eV) - 0.1308588E+00 ( 3.561eV) - -0.7330269E-01 ( -1.995eV) - -0.7825921E-01 ( -2.130eV) - -0.1360511E+00 ( -3.702eV) - -0.1444296E+00 ( -3.930eV) - -0.1576533E+00 ( -4.290eV) - -0.1818369E+00 ( -4.948eV) - -0.1850298E+00 ( -5.035eV) - -0.2350945E+00 ( -6.397eV) - -0.2496645E+00 ( -6.794eV) - -0.2860974E+00 ( -7.785eV) - -0.2980374E+00 ( -8.110eV) - -0.4049481E+00 ( -11.019eV) - - Total PSPW energy : -0.2088981848E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308414E+01 - main loop : 0.140461E+02 - epilogue : 0.399940E-01 - total : 0.171702E+02 - cputime/step: 0.151033E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.116494E+00 0.125262E-02 - dot products : 0.254756E+01 0.273931E-01 - geodesic : 0.269688E+01 0.289987E-01 - ffm_dgemm : 0.524335E+00 0.563801E-02 - fmf_dgemm : 0.205018E+01 0.220449E-01 - m_diagonalize : 0.482454E-01 0.518768E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329740E+00 0.354559E-02 - local pseudopotentials : 0.657082E-03 0.706539E-05 - non-local pseudopotentials : 0.314296E+01 0.337952E-01 - hartree potentials : 0.117686E-01 0.126544E-03 - ion-ion interaction : 0.147634E+01 0.158746E-01 - structure factors : 0.107625E+00 0.115725E-02 - phase factors : 0.500679E-04 0.538365E-06 - masking and packing : 0.493712E+00 0.530873E-02 - queue fft : 0.441654E+01 0.474897E-01 - queue fft (serial) : 0.240045E+01 0.258113E-01 - queue fft (message passing): 0.169763E+01 0.182541E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:03:08 2011 <<< - Line search: - step= 1.00 grad=-7.7D-03 hess= 3.0D-02 energy= -208.898185 mode=bracket - new step= 0.13 predicted energy= -208.921029 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:03:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.210 gamma= 93.697 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62594348 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:03:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089189991E+03 -0.20292E-03 0.41282E-01 - 20 -0.2089193534E+03 -0.28575E-05 0.11453E-04 - 30 -0.2089193594E+03 -0.58710E-07 0.15690E-06 - 40 -0.2089193595E+03 -0.78862E-09 0.25911E-08 - 50 -0.2089193595E+03 -0.60173E-09 0.24649E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:03:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089193595E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2242272587E+02 ( 0.46714E+00/electron) - hartree energy : 0.4522953084E+02 ( 0.94228E+00/electron) - exc-corr energy : -0.5269523336E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015554076E+03 ( -0.95979E+01/ion) - - kinetic (planewave) : 0.1487606949E+03 ( 0.30992E+01/electron) - V_local (planewave) : -0.1445302257E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4128718567E+01 ( -0.86015E-01/electron) - V_Coul (planewave) : 0.9045906168E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6813808640E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8492698230E+00 - - orbital energies: - 0.6064126E+00 ( 16.501eV) - 0.5935794E+00 ( 16.152eV) - 0.5817976E+00 ( 15.832eV) - 0.5536392E+00 ( 15.065eV) - 0.5467407E+00 ( 14.878eV) - 0.5282362E+00 ( 14.374eV) - 0.5196340E+00 ( 14.140eV) - 0.5114906E+00 ( 13.918eV) - 0.4891395E+00 ( 13.310eV) - 0.4824554E+00 ( 13.128eV) - 0.4622062E+00 ( 12.577eV) - 0.4602861E+00 ( 12.525eV) - 0.4541874E+00 ( 12.359eV) - 0.4433908E+00 ( 12.065eV) - 0.4336638E+00 ( 11.801eV) - 0.4319822E+00 ( 11.755eV) - 0.4061474E+00 ( 11.052eV) - 0.4046048E+00 ( 11.010eV) - 0.3868749E+00 ( 10.527eV) - 0.3524741E+00 ( 9.591eV) - 0.3406507E+00 ( 9.270eV) - 0.3359360E+00 ( 9.141eV) - 0.3298083E+00 ( 8.975eV) - 0.3078564E+00 ( 8.377eV) - 0.3005439E+00 ( 8.178eV) - 0.2968929E+00 ( 8.079eV) - 0.2836299E+00 ( 7.718eV) - 0.2721703E+00 ( 7.406eV) - 0.2519049E+00 ( 6.855eV) - 0.2328401E+00 ( 6.336eV) - 0.2102295E+00 ( 5.721eV) - 0.2021689E+00 ( 5.501eV) - 0.1746125E+00 ( 4.751eV) - 0.1712038E+00 ( 4.659eV) - 0.1682812E+00 ( 4.579eV) - 0.1306854E+00 ( 3.556eV) - -0.7434523E-01 ( -2.023eV) - -0.8387811E-01 ( -2.282eV) - -0.1371943E+00 ( -3.733eV) - -0.1468937E+00 ( -3.997eV) - -0.1600164E+00 ( -4.354eV) - -0.1841092E+00 ( -5.010eV) - -0.1856536E+00 ( -5.052eV) - -0.2339811E+00 ( -6.367eV) - -0.2512802E+00 ( -6.838eV) - -0.2861792E+00 ( -7.787eV) - -0.2994650E+00 ( -8.149eV) - -0.4039987E+00 ( -10.993eV) - - Total PSPW energy : -0.2089193595E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308172E+01 - main loop : 0.144642E+02 - epilogue : 0.401678E-01 - total : 0.175861E+02 - cputime/step: 0.150669E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.120427E+00 0.125445E-02 - dot products : 0.261323E+01 0.272212E-01 - geodesic : 0.280409E+01 0.292092E-01 - ffm_dgemm : 0.526982E+00 0.548940E-02 - fmf_dgemm : 0.211687E+01 0.220508E-01 - m_diagonalize : 0.484133E-01 0.504305E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340448E+00 0.354633E-02 - local pseudopotentials : 0.626087E-03 0.652174E-05 - non-local pseudopotentials : 0.329642E+01 0.343377E-01 - hartree potentials : 0.122592E-01 0.127700E-03 - ion-ion interaction : 0.147646E+01 0.153798E-01 - structure factors : 0.108995E+00 0.113536E-02 - phase factors : 0.529289E-04 0.551343E-06 - masking and packing : 0.511153E+00 0.532451E-02 - queue fft : 0.457235E+01 0.476286E-01 - queue fft (serial) : 0.246145E+01 0.256401E-01 - queue fft (message passing): 0.175173E+01 0.182471E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:03:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:03:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.248 c= 9.722 - alpha= 86.602 beta= 92.221 gamma= 93.691 - omega= 726.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62589605 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:03:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089207749E+03 -0.25890E-05 0.50398E-03 - 20 -0.2089207794E+03 -0.36232E-07 0.14314E-06 - 30 -0.2089207795E+03 -0.78518E-09 0.19714E-08 - 40 -0.2089207795E+03 -0.40457E-09 0.25678E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:03:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089207795E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2240400138E+02 ( 0.46675E+00/electron) - hartree energy : 0.4521610699E+02 ( 0.94200E+00/electron) - exc-corr energy : -0.5269235833E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015505951E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487485058E+03 ( 0.30989E+01/electron) - V_local (planewave) : -0.1445156463E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4126792551E+01 ( -0.85975E-01/electron) - V_Coul (planewave) : 0.9043221397E+02 ( 0.18840E+01/electron) - V_xc. (planewave) : -0.6813427950E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493833517E+00 - - orbital energies: - 0.6060238E+00 ( 16.491eV) - 0.5931105E+00 ( 16.139eV) - 0.5816501E+00 ( 15.828eV) - 0.5536016E+00 ( 15.064eV) - 0.5465288E+00 ( 14.872eV) - 0.5284197E+00 ( 14.379eV) - 0.5191357E+00 ( 14.127eV) - 0.5106382E+00 ( 13.895eV) - 0.4889803E+00 ( 13.306eV) - 0.4821447E+00 ( 13.120eV) - 0.4618542E+00 ( 12.568eV) - 0.4597928E+00 ( 12.512eV) - 0.4538221E+00 ( 12.349eV) - 0.4431552E+00 ( 12.059eV) - 0.4332850E+00 ( 11.790eV) - 0.4319410E+00 ( 11.754eV) - 0.4062410E+00 ( 11.054eV) - 0.4044230E+00 ( 11.005eV) - 0.3864753E+00 ( 10.517eV) - 0.3522368E+00 ( 9.585eV) - 0.3403420E+00 ( 9.261eV) - 0.3358504E+00 ( 9.139eV) - 0.3297852E+00 ( 8.974eV) - 0.3075945E+00 ( 8.370eV) - 0.3002802E+00 ( 8.171eV) - 0.2965901E+00 ( 8.071eV) - 0.2835277E+00 ( 7.715eV) - 0.2720482E+00 ( 7.403eV) - 0.2519821E+00 ( 6.857eV) - 0.2327610E+00 ( 6.334eV) - 0.2097273E+00 ( 5.707eV) - 0.2023628E+00 ( 5.507eV) - 0.1743397E+00 ( 4.744eV) - 0.1712978E+00 ( 4.661eV) - 0.1684137E+00 ( 4.583eV) - 0.1306714E+00 ( 3.556eV) - -0.7445683E-01 ( -2.026eV) - -0.8452493E-01 ( -2.300eV) - -0.1373297E+00 ( -3.737eV) - -0.1471785E+00 ( -4.005eV) - -0.1602816E+00 ( -4.362eV) - -0.1843603E+00 ( -5.017eV) - -0.1857500E+00 ( -5.055eV) - -0.2338756E+00 ( -6.364eV) - -0.2514786E+00 ( -6.843eV) - -0.2862557E+00 ( -7.789eV) - -0.2996327E+00 ( -8.153eV) - -0.4039083E+00 ( -10.991eV) - - Total PSPW energy : -0.2089207795E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307495E+01 - main loop : 0.108106E+02 - epilogue : 0.402100E-01 - total : 0.139258E+02 - cputime/step: 0.152262E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.891931E-01 0.125624E-02 - dot products : 0.195081E+01 0.274762E-01 - geodesic : 0.206692E+01 0.291116E-01 - ffm_dgemm : 0.398711E+00 0.561565E-02 - fmf_dgemm : 0.155599E+01 0.219154E-01 - m_diagonalize : 0.369730E-01 0.520746E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251845E+00 0.354711E-02 - local pseudopotentials : 0.618935E-03 0.871739E-05 - non-local pseudopotentials : 0.242567E+01 0.341644E-01 - hartree potentials : 0.912094E-02 0.128464E-03 - ion-ion interaction : 0.118165E+01 0.166430E-01 - structure factors : 0.841768E-01 0.118559E-02 - phase factors : 0.498295E-04 0.701824E-06 - masking and packing : 0.380496E+00 0.535910E-02 - queue fft : 0.336684E+01 0.474203E-01 - queue fft (serial) : 0.182006E+01 0.256346E-01 - queue fft (message passing): 0.128929E+01 0.181591E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:03:40 2011 <<< -warning: line search wanted E= -208.921029 found E= -208.919359 Backtracked to alpha= 0.03 - - -------- - Step 162 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14530655 5.12298740 3.38721452 - 2 Si 14.0000 3.98272402 6.28009285 6.98131627 - 3 Si 14.0000 1.03545112 10.10368921 4.23149221 - 4 Si 14.0000 4.09257944 1.29939104 6.13703858 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68256836 8.26826321 8.85212814 - 7 Mg 12.0000 4.44546221 3.13481704 1.51640265 - 8 O 8.0000 0.44003530 8.52661779 1.82196591 - 9 O 8.0000 4.68799526 2.87646246 8.54656488 - 10 O 8.0000 3.42980507 7.01815183 4.01214637 - 11 O 8.0000 1.69822550 4.38492842 6.35638442 - 12 O 8.0000 1.57121587 4.62262350 0.55447921 - 13 O 8.0000 3.55681469 6.78045675 9.81405159 - 14 O 8.0000 1.75868342 1.48175011 2.49251921 - 15 O 8.0000 3.36934714 9.92133014 7.87601158 - 16 O 8.0000 4.43750900 10.78261988 3.79818646 - 17 O 8.0000 0.69052157 0.62046037 6.57034433 - 18 O 8.0000 -0.01647436 7.71880734 5.77686669 - 19 O 8.0000 5.14450493 3.68427291 4.59166411 - 20 H 1.0000 4.73190581 7.46829601 2.47086023 - 21 H 1.0000 0.39612475 3.93478425 7.89767056 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.454 9.628 > - a= 6.673 b= 11.248 c= 9.722 - alpha= 86.602 beta= 92.221 gamma= 93.691 - omega= 726.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:03:40 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.248 c= 9.722 - alpha= 86.602 beta= 92.221 gamma= 93.691 - omega= 726.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62589605 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:03:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089207795E+03 -0.20722E-09 0.24535E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:03:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089207795E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2240400160E+02 ( 0.46675E+00/electron) - hartree energy : 0.4521610721E+02 ( 0.94200E+00/electron) - exc-corr energy : -0.5269235835E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015505951E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487485062E+03 ( 0.30989E+01/electron) - V_local (planewave) : -0.1445156470E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4126792559E+01 ( -0.85975E-01/electron) - V_Coul (planewave) : 0.9043221443E+02 ( 0.18840E+01/electron) - V_xc. (planewave) : -0.6813427953E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493833507E+00 - - orbital energies: - 0.6060238E+00 ( 16.491eV) - 0.5931105E+00 ( 16.139eV) - 0.5816501E+00 ( 15.828eV) - 0.5536016E+00 ( 15.064eV) - 0.5465288E+00 ( 14.872eV) - 0.5284197E+00 ( 14.379eV) - 0.5191357E+00 ( 14.127eV) - 0.5106382E+00 ( 13.895eV) - 0.4889803E+00 ( 13.306eV) - 0.4821447E+00 ( 13.120eV) - 0.4618542E+00 ( 12.568eV) - 0.4597928E+00 ( 12.512eV) - 0.4538221E+00 ( 12.349eV) - 0.4431552E+00 ( 12.059eV) - 0.4332850E+00 ( 11.790eV) - 0.4319410E+00 ( 11.754eV) - 0.4062410E+00 ( 11.054eV) - 0.4044230E+00 ( 11.005eV) - 0.3864753E+00 ( 10.517eV) - 0.3522368E+00 ( 9.585eV) - 0.3403420E+00 ( 9.261eV) - 0.3358504E+00 ( 9.139eV) - 0.3297852E+00 ( 8.974eV) - 0.3075945E+00 ( 8.370eV) - 0.3002802E+00 ( 8.171eV) - 0.2965901E+00 ( 8.071eV) - 0.2835277E+00 ( 7.715eV) - 0.2720482E+00 ( 7.403eV) - 0.2519821E+00 ( 6.857eV) - 0.2327610E+00 ( 6.334eV) - 0.2097273E+00 ( 5.707eV) - 0.2023628E+00 ( 5.507eV) - 0.1743396E+00 ( 4.744eV) - 0.1712978E+00 ( 4.661eV) - 0.1684137E+00 ( 4.583eV) - 0.1306714E+00 ( 3.556eV) - -0.7445682E-01 ( -2.026eV) - -0.8452490E-01 ( -2.300eV) - -0.1373297E+00 ( -3.737eV) - -0.1471785E+00 ( -4.005eV) - -0.1602816E+00 ( -4.362eV) - -0.1843603E+00 ( -5.017eV) - -0.1857500E+00 ( -5.055eV) - -0.2338756E+00 ( -6.364eV) - -0.2514786E+00 ( -6.843eV) - -0.2862557E+00 ( -7.789eV) - -0.2996328E+00 ( -8.153eV) - -0.4039083E+00 ( -10.991eV) - - Total PSPW energy : -0.2089207795E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00367 0.00366 -0.00234 ) - 2 Si ( -0.00367 -0.00366 0.00234 ) - 3 Si ( 0.00604 0.00624 0.00422 ) - 4 Si ( -0.00604 -0.00624 -0.00422 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00093 -0.00014 0.00096 ) - 7 Mg ( 0.00093 0.00014 -0.00096 ) - 8 O ( 0.01019 -0.00576 -0.02247 ) - 9 O ( -0.01019 0.00576 0.02247 ) - 10 O ( 0.00239 0.02436 0.02941 ) - 11 O ( -0.00239 -0.02436 -0.02941 ) - 12 O ( -0.01112 0.00211 0.02914 ) - 13 O ( 0.01112 -0.00211 -0.02914 ) - 14 O ( -0.01690 -0.00655 0.00913 ) - 15 O ( 0.01690 0.00655 -0.00913 ) - 16 O ( -0.02026 0.01072 0.01807 ) - 17 O ( 0.02026 -0.01072 -0.01807 ) - 18 O ( 0.00269 -0.00974 0.00210 ) - 19 O ( -0.00269 0.00974 -0.00210 ) - 20 H ( 0.00202 -0.00028 0.00063 ) - 21 H ( -0.00202 0.00028 -0.00063 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.957598E-01 - |F|/nion = 0.455999E-02 - max|Fatom|= 0.382641E-01 ( 1.968eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03684 0.01653 -0.01373 ) - ( 0.02530 0.03456 -0.00721 ) - ( -0.01514 -0.00506 0.00624 ) - =================================================== - |S| = 0.63241E-01 - pressure = 0.259E-01 au - = 0.761E+01 Mbar - = 0.761E+03 GPa - = 0.751E+07 atm - - - dE/da = 0.03410 - dE/db = 0.03414 - dE/dc = 0.00764 - dE/dalpha = 0.07899 - dE/dbeta = 0.12612 - dE/dgamma = -0.18476 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224777E+00 - main loop : 0.551479E+01 - epilogue : 0.397680E-01 - total : 0.577933E+01 - cputime/step: 0.137870E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.351918E-01 0.879794E-02 - dot products : 0.315891E+00 0.789726E-01 - geodesic : 0.447121E-01 0.111780E-01 - ffm_dgemm : 0.143220E-01 0.358051E-02 - fmf_dgemm : 0.419900E-01 0.104975E-01 - m_diagonalize : 0.243807E-02 0.609517E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141819E-01 0.354546E-02 - local pseudopotentials : 0.555801E-02 0.138950E-02 - non-local pseudopotentials : 0.508107E+00 0.127027E+00 - hartree potentials : 0.604868E-03 0.151217E-03 - ion-ion interaction : 0.123886E+01 0.309716E+00 - structure factors : 0.317566E-01 0.793916E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.497937E-01 0.124484E-01 - queue fft : 0.189908E+00 0.474771E-01 - queue fft (serial) : 0.103063E+00 0.257657E-01 - queue fft (message passing): 0.724888E-01 0.181222E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:03:46 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 162 -208.92077949 -2.4D-04 0.29561 0.11076 0.00013 0.00058 11585.7 - ok ok - - Forcing step in negative mode 1 eval=-7.7D+01 grad=-3.0D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:03:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99961475878086 48.00000000000000 3.8524121914207399E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.299 0.639 > - a2=< -0.245 11.222 0.114 > - a3=< -1.263 0.458 9.617 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.028 0.561 -0.023 > - b3=< -0.063 -0.008 0.645 > - lattice: a= 6.668 b= 11.225 c= 9.711 - alpha= 86.559 beta= 92.096 gamma= 93.758 - omega= 723.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62654051 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:03:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088821380E+03 -0.60443E-03 0.13239E+00 - 20 -0.2088831991E+03 -0.82756E-05 0.35916E-04 - 30 -0.2088832162E+03 -0.16132E-06 0.47421E-06 - 40 -0.2088832165E+03 -0.22485E-08 0.61250E-08 - 50 -0.2088832165E+03 -0.99031E-09 0.18230E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:04:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088832165E+03 ( -0.99468E+01/ion) - total orbital energy: 0.2263195666E+02 ( 0.47150E+00/electron) - hartree energy : 0.4552416618E+02 ( 0.94842E+00/electron) - exc-corr energy : -0.5273070916E+02 ( -0.10986E+01/electron) - ion-ion energy : -0.2014455830E+03 ( -0.95926E+01/ion) - - kinetic (planewave) : 0.1489199736E+03 ( 0.31025E+01/electron) - V_local (planewave) : -0.1449934984E+03 ( -0.30207E+01/electron) - V_nl (planewave) : -0.4157565643E+01 ( -0.86616E-01/electron) - V_Coul (planewave) : 0.9104833236E+02 ( 0.18968E+01/electron) - V_xc. (planewave) : -0.6818528524E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8480260497E+00 - - orbital energies: - 0.6129819E+00 ( 16.680eV) - 0.6005358E+00 ( 16.342eV) - 0.5843524E+00 ( 15.901eV) - 0.5539415E+00 ( 15.074eV) - 0.5494151E+00 ( 14.950eV) - 0.5309721E+00 ( 14.449eV) - 0.5248504E+00 ( 14.282eV) - 0.5172269E+00 ( 14.075eV) - 0.4916626E+00 ( 13.379eV) - 0.4866412E+00 ( 13.242eV) - 0.4684659E+00 ( 12.748eV) - 0.4669758E+00 ( 12.707eV) - 0.4595213E+00 ( 12.504eV) - 0.4451644E+00 ( 12.114eV) - 0.4362779E+00 ( 11.872eV) - 0.4311866E+00 ( 11.733eV) - 0.4061908E+00 ( 11.053eV) - 0.4052350E+00 ( 11.027eV) - 0.3910365E+00 ( 10.641eV) - 0.3559884E+00 ( 9.687eV) - 0.3455270E+00 ( 9.402eV) - 0.3372026E+00 ( 9.176eV) - 0.3284001E+00 ( 8.936eV) - 0.3121118E+00 ( 8.493eV) - 0.3038544E+00 ( 8.268eV) - 0.3007386E+00 ( 8.184eV) - 0.2820296E+00 ( 7.674eV) - 0.2729106E+00 ( 7.426eV) - 0.2503411E+00 ( 6.812eV) - 0.2331513E+00 ( 6.344eV) - 0.2168673E+00 ( 5.901eV) - 0.2009106E+00 ( 5.467eV) - 0.1771364E+00 ( 4.820eV) - 0.1696196E+00 ( 4.616eV) - 0.1646695E+00 ( 4.481eV) - 0.1301577E+00 ( 3.542eV) - -0.7318921E-01 ( -1.992eV) - -0.7503886E-01 ( -2.042eV) - -0.1360986E+00 ( -3.703eV) - -0.1438728E+00 ( -3.915eV) - -0.1567823E+00 ( -4.266eV) - -0.1809327E+00 ( -4.923eV) - -0.1853748E+00 ( -5.044eV) - -0.2366733E+00 ( -6.440eV) - -0.2491881E+00 ( -6.781eV) - -0.2870718E+00 ( -7.812eV) - -0.2979361E+00 ( -8.107eV) - -0.4061140E+00 ( -11.051eV) - - Total PSPW energy : -0.2088832165E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307615E+01 - main loop : 0.143133E+02 - epilogue : 0.397091E-01 - total : 0.174292E+02 - cputime/step: 0.152270E+00 ( 94 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.122390E+00 0.130202E-02 - dot products : 0.261608E+01 0.278306E-01 - geodesic : 0.286910E+01 0.305223E-01 - ffm_dgemm : 0.537012E+00 0.571290E-02 - fmf_dgemm : 0.210447E+01 0.223880E-01 - m_diagonalize : 0.493872E-01 0.525396E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332985E+00 0.354239E-02 - local pseudopotentials : 0.723839E-03 0.770041E-05 - non-local pseudopotentials : 0.319541E+01 0.339937E-01 - hartree potentials : 0.120044E-01 0.127706E-03 - ion-ion interaction : 0.147451E+01 0.156863E-01 - structure factors : 0.109033E+00 0.115992E-02 - phase factors : 0.557899E-04 0.593510E-06 - masking and packing : 0.500749E+00 0.532711E-02 - queue fft : 0.443313E+01 0.471610E-01 - queue fft (serial) : 0.240367E+01 0.255710E-01 - queue fft (message passing): 0.170510E+01 0.181394E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:04:03 2011 <<< - Line search: - step= 1.00 grad=-1.1D-02 hess= 4.9D-02 energy= -208.883216 mode=bracket - new step= 0.12 predicted energy= -208.921439 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:04:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.295 0.630 > - a2=< -0.240 11.242 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.673 b= 11.245 c= 9.721 - alpha= 86.597 beta= 92.207 gamma= 93.699 - omega= 726.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62597074 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:04:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089189380E+03 -0.50641E-03 0.10303E+00 - 20 -0.2089198308E+03 -0.73847E-05 0.28909E-04 - 30 -0.2089198462E+03 -0.14993E-06 0.41330E-06 - 40 -0.2089198465E+03 -0.22418E-08 0.64223E-08 - 50 -0.2089198465E+03 -0.66204E-09 0.30711E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:04:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089198465E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2243203814E+02 ( 0.46733E+00/electron) - hartree energy : 0.4524482231E+02 ( 0.94260E+00/electron) - exc-corr energy : -0.5269659537E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015504049E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487695028E+03 ( 0.30994E+01/electron) - V_local (planewave) : -0.1445538582E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4133313201E+01 ( -0.86111E-01/electron) - V_Coul (planewave) : 0.9048964462E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6813993790E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8492161517E+00 - - orbital energies: - 0.6066890E+00 ( 16.509eV) - 0.5939238E+00 ( 16.162eV) - 0.5818756E+00 ( 15.834eV) - 0.5535960E+00 ( 15.064eV) - 0.5468377E+00 ( 14.880eV) - 0.5280134E+00 ( 14.368eV) - 0.5200775E+00 ( 14.152eV) - 0.5120564E+00 ( 13.934eV) - 0.4891660E+00 ( 13.311eV) - 0.4825922E+00 ( 13.132eV) - 0.4624781E+00 ( 12.585eV) - 0.4606553E+00 ( 12.535eV) - 0.4545007E+00 ( 12.368eV) - 0.4433810E+00 ( 12.065eV) - 0.4338268E+00 ( 11.805eV) - 0.4318837E+00 ( 11.752eV) - 0.4059955E+00 ( 11.048eV) - 0.4046840E+00 ( 11.012eV) - 0.3871700E+00 ( 10.536eV) - 0.3526156E+00 ( 9.595eV) - 0.3408866E+00 ( 9.276eV) - 0.3359303E+00 ( 9.141eV) - 0.3296961E+00 ( 8.972eV) - 0.3080408E+00 ( 8.382eV) - 0.3006980E+00 ( 8.182eV) - 0.2971164E+00 ( 8.085eV) - 0.2835931E+00 ( 7.717eV) - 0.2722088E+00 ( 7.407eV) - 0.2518084E+00 ( 6.852eV) - 0.2328287E+00 ( 6.336eV) - 0.2105794E+00 ( 5.730eV) - 0.2019718E+00 ( 5.496eV) - 0.1747346E+00 ( 4.755eV) - 0.1710750E+00 ( 4.655eV) - 0.1680641E+00 ( 4.573eV) - 0.1305920E+00 ( 3.554eV) - -0.7428722E-01 ( -2.021eV) - -0.8332656E-01 ( -2.267eV) - -0.1371394E+00 ( -3.732eV) - -0.1467485E+00 ( -3.993eV) - -0.1598600E+00 ( -4.350eV) - -0.1839353E+00 ( -5.005eV) - -0.1856070E+00 ( -5.051eV) - -0.2341343E+00 ( -6.371eV) - -0.2511345E+00 ( -6.834eV) - -0.2861438E+00 ( -7.786eV) - -0.2993952E+00 ( -8.147eV) - -0.4041117E+00 ( -10.997eV) - - Total PSPW energy : -0.2089198465E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306635E+01 - main loop : 0.147884E+02 - epilogue : 0.398450E-01 - total : 0.178946E+02 - cputime/step: 0.152458E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.121243E+00 0.124993E-02 - dot products : 0.270594E+01 0.278962E-01 - geodesic : 0.299271E+01 0.308526E-01 - ffm_dgemm : 0.551866E+00 0.568934E-02 - fmf_dgemm : 0.219880E+01 0.226680E-01 - m_diagonalize : 0.502913E-01 0.518467E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343974E+00 0.354613E-02 - local pseudopotentials : 0.602007E-03 0.620626E-05 - non-local pseudopotentials : 0.332984E+01 0.343283E-01 - hartree potentials : 0.126276E-01 0.130181E-03 - ion-ion interaction : 0.147609E+01 0.152174E-01 - structure factors : 0.110243E+00 0.113652E-02 - phase factors : 0.510216E-04 0.525996E-06 - masking and packing : 0.515320E+00 0.531258E-02 - queue fft : 0.462050E+01 0.476341E-01 - queue fft (serial) : 0.248668E+01 0.256358E-01 - queue fft (message passing): 0.177091E+01 0.182569E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:04:21 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:04:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.244 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.247 c= 9.722 - alpha= 86.601 beta= 92.218 gamma= 93.693 - omega= 726.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62591472 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:04:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089210914E+03 -0.52188E-05 0.10201E-02 - 20 -0.2089211005E+03 -0.74897E-07 0.29329E-06 - 30 -0.2089211006E+03 -0.15886E-08 0.41654E-08 - 40 -0.2089211006E+03 -0.72629E-09 0.16432E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:04:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089211006E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2241107828E+02 ( 0.46690E+00/electron) - hartree energy : 0.4522364124E+02 ( 0.94216E+00/electron) - exc-corr energy : -0.5269351165E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015508444E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1487553557E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445261550E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4129586480E+01 ( -0.86033E-01/electron) - V_Coul (planewave) : 0.9044728248E+02 ( 0.18843E+01/electron) - V_xc. (planewave) : -0.6813581837E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493427132E+00 - - orbital energies: - 0.6062085E+00 ( 16.496eV) - 0.5933185E+00 ( 16.145eV) - 0.5817159E+00 ( 15.829eV) - 0.5536147E+00 ( 15.065eV) - 0.5466018E+00 ( 14.874eV) - 0.5283157E+00 ( 14.376eV) - 0.5193622E+00 ( 14.133eV) - 0.5109794E+00 ( 13.905eV) - 0.4890302E+00 ( 13.307eV) - 0.4822434E+00 ( 13.123eV) - 0.4620134E+00 ( 12.572eV) - 0.4600107E+00 ( 12.518eV) - 0.4540016E+00 ( 12.354eV) - 0.4431875E+00 ( 12.060eV) - 0.4334097E+00 ( 11.794eV) - 0.4319152E+00 ( 11.753eV) - 0.4061846E+00 ( 11.053eV) - 0.4044819E+00 ( 11.007eV) - 0.3866574E+00 ( 10.522eV) - 0.3523360E+00 ( 9.588eV) - 0.3404795E+00 ( 9.265eV) - 0.3358675E+00 ( 9.139eV) - 0.3297625E+00 ( 8.973eV) - 0.3076955E+00 ( 8.373eV) - 0.3003765E+00 ( 8.174eV) - 0.2967135E+00 ( 8.074eV) - 0.2835498E+00 ( 7.716eV) - 0.2720830E+00 ( 7.404eV) - 0.2519411E+00 ( 6.856eV) - 0.2327747E+00 ( 6.334eV) - 0.2099384E+00 ( 5.713eV) - 0.2022616E+00 ( 5.504eV) - 0.1744440E+00 ( 4.747eV) - 0.1712428E+00 ( 4.660eV) - 0.1683231E+00 ( 4.580eV) - 0.1306511E+00 ( 3.555eV) - -0.7440631E-01 ( -2.025eV) - -0.8421984E-01 ( -2.292eV) - -0.1372762E+00 ( -3.736eV) - -0.1470651E+00 ( -4.002eV) - -0.1601742E+00 ( -4.359eV) - -0.1842460E+00 ( -5.014eV) - -0.1857065E+00 ( -5.053eV) - -0.2339328E+00 ( -6.366eV) - -0.2513881E+00 ( -6.841eV) - -0.2862187E+00 ( -7.788eV) - -0.2995680E+00 ( -8.152eV) - -0.4039518E+00 ( -10.992eV) - - Total PSPW energy : -0.2089211006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306659E+01 - main loop : 0.112294E+02 - epilogue : 0.401139E-01 - total : 0.143361E+02 - cputime/step: 0.149725E+00 ( 75 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.939586E-01 0.125278E-02 - dot products : 0.202030E+01 0.269373E-01 - geodesic : 0.209741E+01 0.279655E-01 - ffm_dgemm : 0.411944E+00 0.549259E-02 - fmf_dgemm : 0.162112E+01 0.216149E-01 - m_diagonalize : 0.380957E-01 0.507943E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.265961E+00 0.354615E-02 - local pseudopotentials : 0.895023E-03 0.119336E-04 - non-local pseudopotentials : 0.254649E+01 0.339532E-01 - hartree potentials : 0.958610E-02 0.127815E-03 - ion-ion interaction : 0.118108E+01 0.157477E-01 - structure factors : 0.860779E-01 0.114771E-02 - phase factors : 0.500679E-04 0.667572E-06 - masking and packing : 0.399878E+00 0.533170E-02 - queue fft : 0.355575E+01 0.474100E-01 - queue fft (serial) : 0.192232E+01 0.256310E-01 - queue fft (message passing): 0.136088E+01 0.181451E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:04:35 2011 <<< -warning: line search wanted E= -208.921439 found E= -208.919847 Backtracked to alpha= 0.03 - - -------- - Step 163 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14439711 5.12425151 3.38717092 - 2 Si 14.0000 3.98349020 6.27818356 6.98138634 - 3 Si 14.0000 1.03762720 10.10248498 4.23224029 - 4 Si 14.0000 4.09026011 1.29995009 6.13631697 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68398822 8.26775461 8.85219163 - 7 Mg 12.0000 4.44389908 3.13468046 1.51636563 - 8 O 8.0000 0.43936245 8.52591468 1.82157739 - 9 O 8.0000 4.68852486 2.87652039 8.54697987 - 10 O 8.0000 3.43025382 7.01818857 4.01280693 - 11 O 8.0000 1.69763349 4.38424651 6.35575033 - 12 O 8.0000 1.57184666 4.62258795 0.55484646 - 13 O 8.0000 3.55604065 6.77984712 9.81371080 - 14 O 8.0000 1.75769429 1.48156726 2.49356477 - 15 O 8.0000 3.37019301 9.92086782 7.87499249 - 16 O 8.0000 4.43414754 10.78236703 3.79784152 - 17 O 8.0000 0.69373976 0.62006804 6.57071574 - 18 O 8.0000 -0.01579942 7.71737907 5.77602753 - 19 O 8.0000 5.14368673 3.68505600 4.59252973 - 20 H 1.0000 4.73062688 7.46659786 2.46956038 - 21 H 1.0000 0.39726042 3.93583721 7.89899688 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.244 0.112 > - a3=< -1.270 0.454 9.628 > - a= 6.673 b= 11.247 c= 9.722 - alpha= 86.601 beta= 92.218 gamma= 93.693 - omega= 726.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:04:35 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.244 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.247 c= 9.722 - alpha= 86.601 beta= 92.218 gamma= 93.693 - omega= 726.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62591472 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:04:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089211006E+03 -0.28982E-09 0.32696E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:04:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089211006E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2241107842E+02 ( 0.46690E+00/electron) - hartree energy : 0.4522364136E+02 ( 0.94216E+00/electron) - exc-corr energy : -0.5269351162E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015508444E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1487553559E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445261556E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4129586326E+01 ( -0.86033E-01/electron) - V_Coul (planewave) : 0.9044728273E+02 ( 0.18843E+01/electron) - V_xc. (planewave) : -0.6813581834E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493427126E+00 - - orbital energies: - 0.6062085E+00 ( 16.496eV) - 0.5933185E+00 ( 16.145eV) - 0.5817159E+00 ( 15.829eV) - 0.5536147E+00 ( 15.065eV) - 0.5466018E+00 ( 14.874eV) - 0.5283157E+00 ( 14.376eV) - 0.5193622E+00 ( 14.133eV) - 0.5109794E+00 ( 13.905eV) - 0.4890302E+00 ( 13.307eV) - 0.4822434E+00 ( 13.123eV) - 0.4620134E+00 ( 12.572eV) - 0.4600107E+00 ( 12.518eV) - 0.4540016E+00 ( 12.354eV) - 0.4431875E+00 ( 12.060eV) - 0.4334097E+00 ( 11.794eV) - 0.4319152E+00 ( 11.753eV) - 0.4061846E+00 ( 11.053eV) - 0.4044819E+00 ( 11.007eV) - 0.3866574E+00 ( 10.522eV) - 0.3523360E+00 ( 9.588eV) - 0.3404795E+00 ( 9.265eV) - 0.3358675E+00 ( 9.139eV) - 0.3297625E+00 ( 8.973eV) - 0.3076955E+00 ( 8.373eV) - 0.3003765E+00 ( 8.174eV) - 0.2967135E+00 ( 8.074eV) - 0.2835498E+00 ( 7.716eV) - 0.2720830E+00 ( 7.404eV) - 0.2519411E+00 ( 6.856eV) - 0.2327747E+00 ( 6.334eV) - 0.2099384E+00 ( 5.713eV) - 0.2022616E+00 ( 5.504eV) - 0.1744440E+00 ( 4.747eV) - 0.1712428E+00 ( 4.660eV) - 0.1683230E+00 ( 4.580eV) - 0.1306511E+00 ( 3.555eV) - -0.7440629E-01 ( -2.025eV) - -0.8421982E-01 ( -2.292eV) - -0.1372762E+00 ( -3.736eV) - -0.1470651E+00 ( -4.002eV) - -0.1601742E+00 ( -4.359eV) - -0.1842460E+00 ( -5.014eV) - -0.1857065E+00 ( -5.053eV) - -0.2339328E+00 ( -6.366eV) - -0.2513881E+00 ( -6.841eV) - -0.2862187E+00 ( -7.788eV) - -0.2995680E+00 ( -8.152eV) - -0.4039518E+00 ( -10.992eV) - - Total PSPW energy : -0.2089211006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00377 0.00372 -0.00244 ) - 2 Si ( -0.00377 -0.00372 0.00244 ) - 3 Si ( 0.00570 0.00599 0.00362 ) - 4 Si ( -0.00570 -0.00599 -0.00362 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00130 0.00012 0.00056 ) - 7 Mg ( 0.00130 -0.00012 -0.00056 ) - 8 O ( 0.01062 -0.00529 -0.02184 ) - 9 O ( -0.01062 0.00529 0.02184 ) - 10 O ( 0.00223 0.02392 0.02913 ) - 11 O ( -0.00223 -0.02392 -0.02913 ) - 12 O ( -0.01167 0.00176 0.02909 ) - 13 O ( 0.01167 -0.00176 -0.02909 ) - 14 O ( -0.01693 -0.00605 0.00876 ) - 15 O ( 0.01693 0.00605 -0.00876 ) - 16 O ( -0.01920 0.01078 0.01836 ) - 17 O ( 0.01920 -0.01078 -0.01836 ) - 18 O ( 0.00304 -0.00873 0.00268 ) - 19 O ( -0.00304 0.00873 -0.00268 ) - 20 H ( 0.00209 -0.00018 0.00071 ) - 21 H ( -0.00209 0.00018 -0.00071 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.945090E-01 - |F|/nion = 0.450043E-02 - max|Fatom|= 0.377590E-01 ( 1.942eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03636 0.01654 -0.01361 ) - ( 0.02540 0.03422 -0.00685 ) - ( -0.01496 -0.00476 0.00646 ) - =================================================== - |S| = 0.62708E-01 - pressure = 0.257E-01 au - = 0.756E+01 Mbar - = 0.756E+03 GPa - = 0.746E+07 atm - - - dE/da = 0.03364 - dE/db = 0.03381 - dE/dc = 0.00785 - dE/dalpha = 0.07556 - dE/dbeta = 0.12458 - dE/dgamma = -0.18520 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224450E+00 - main loop : 0.552494E+01 - epilogue : 0.398259E-01 - total : 0.578922E+01 - cputime/step: 0.138124E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.357156E-01 0.892889E-02 - dot products : 0.316257E+00 0.790644E-01 - geodesic : 0.446768E-01 0.111692E-01 - ffm_dgemm : 0.143721E-01 0.359303E-02 - fmf_dgemm : 0.420029E-01 0.105007E-01 - m_diagonalize : 0.240302E-02 0.600755E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141997E-01 0.354993E-02 - local pseudopotentials : 0.523806E-02 0.130951E-02 - non-local pseudopotentials : 0.508603E+00 0.127151E+00 - hartree potentials : 0.617504E-03 0.154376E-03 - ion-ion interaction : 0.123861E+01 0.309652E+00 - structure factors : 0.318260E-01 0.795650E-02 - phase factors : 0.598431E-04 0.149608E-04 - masking and packing : 0.496471E-01 0.124118E-01 - queue fft : 0.190337E+00 0.475843E-01 - queue fft (serial) : 0.103552E+00 0.258879E-01 - queue fft (message passing): 0.723994E-01 0.180998E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:04:41 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 163 -208.92110064 -3.2D-04 0.29566 0.10920 0.00016 0.00066 11641.2 - ok ok - - Forcing step in negative mode 1 eval=-1.7D+02 grad=-4.9D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:04:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99957409685389 48.00000000000000 4.2590314610890800E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.299 0.639 > - a2=< -0.245 11.217 0.113 > - a3=< -1.262 0.458 9.616 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.028 0.561 -0.023 > - b3=< -0.063 -0.008 0.646 > - lattice: a= 6.668 b= 11.221 c= 9.709 - alpha= 86.560 beta= 92.093 gamma= 93.763 - omega= 723.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62669467 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:04:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088709882E+03 -0.95955E-03 0.20748E+00 - 20 -0.2088726832E+03 -0.13220E-04 0.58573E-04 - 30 -0.2088727105E+03 -0.25427E-06 0.76657E-06 - 40 -0.2088727109E+03 -0.34172E-08 0.91394E-08 - 50 -0.2088727109E+03 -0.97481E-09 0.48528E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:04:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088727109E+03 ( -0.99463E+01/ion) - total orbital energy: 0.2266015167E+02 ( 0.47209E+00/electron) - hartree energy : 0.4563923817E+02 ( 0.95082E+00/electron) - exc-corr energy : -0.5273700826E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2013505098E+03 ( -0.95881E+01/ion) - - kinetic (planewave) : 0.1489560794E+03 ( 0.31033E+01/electron) - V_local (planewave) : -0.1452117240E+03 ( -0.30252E+01/electron) - V_nl (planewave) : -0.4168786504E+01 ( -0.86850E-01/electron) - V_Coul (planewave) : 0.9127847633E+02 ( 0.19016E+01/electron) - V_xc. (planewave) : -0.6819389357E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8478736030E+00 - - orbital energies: - 0.6144102E+00 ( 16.719eV) - 0.6025676E+00 ( 16.397eV) - 0.5855042E+00 ( 15.933eV) - 0.5536405E+00 ( 15.065eV) - 0.5506468E+00 ( 14.984eV) - 0.5345504E+00 ( 14.546eV) - 0.5238212E+00 ( 14.254eV) - 0.5176683E+00 ( 14.087eV) - 0.4917693E+00 ( 13.382eV) - 0.4876445E+00 ( 13.270eV) - 0.4704127E+00 ( 12.801eV) - 0.4682093E+00 ( 12.741eV) - 0.4609045E+00 ( 12.542eV) - 0.4448948E+00 ( 12.106eV) - 0.4359499E+00 ( 11.863eV) - 0.4304647E+00 ( 11.714eV) - 0.4064353E+00 ( 11.060eV) - 0.4053660E+00 ( 11.031eV) - 0.3909381E+00 ( 10.638eV) - 0.3566044E+00 ( 9.704eV) - 0.3471330E+00 ( 9.446eV) - 0.3374566E+00 ( 9.183eV) - 0.3271448E+00 ( 8.902eV) - 0.3138984E+00 ( 8.542eV) - 0.3046383E+00 ( 8.290eV) - 0.3013026E+00 ( 8.199eV) - 0.2804211E+00 ( 7.631eV) - 0.2729138E+00 ( 7.426eV) - 0.2496957E+00 ( 6.795eV) - 0.2328931E+00 ( 6.337eV) - 0.2183833E+00 ( 5.943eV) - 0.2014125E+00 ( 5.481eV) - 0.1762829E+00 ( 4.797eV) - 0.1692561E+00 ( 4.606eV) - 0.1628984E+00 ( 4.433eV) - 0.1292630E+00 ( 3.517eV) - -0.7229028E-01 ( -1.967eV) - -0.7278851E-01 ( -1.981eV) - -0.1360140E+00 ( -3.701eV) - -0.1438543E+00 ( -3.915eV) - -0.1563353E+00 ( -4.254eV) - -0.1803094E+00 ( -4.907eV) - -0.1856100E+00 ( -5.051eV) - -0.2379082E+00 ( -6.474eV) - -0.2487637E+00 ( -6.769eV) - -0.2879620E+00 ( -7.836eV) - -0.2982875E+00 ( -8.117eV) - -0.4071969E+00 ( -11.080eV) - - Total PSPW energy : -0.2088727109E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307829E+01 - main loop : 0.146571E+02 - epilogue : 0.416830E-01 - total : 0.177771E+02 - cputime/step: 0.151105E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.121989E+00 0.125762E-02 - dot products : 0.271675E+01 0.280077E-01 - geodesic : 0.297687E+01 0.306894E-01 - ffm_dgemm : 0.547546E+00 0.564481E-02 - fmf_dgemm : 0.214842E+01 0.221487E-01 - m_diagonalize : 0.507445E-01 0.523140E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343950E+00 0.354588E-02 - local pseudopotentials : 0.725031E-03 0.747455E-05 - non-local pseudopotentials : 0.322069E+01 0.332030E-01 - hartree potentials : 0.125577E-01 0.129461E-03 - ion-ion interaction : 0.147657E+01 0.152224E-01 - structure factors : 0.110033E+00 0.113436E-02 - phase factors : 0.488758E-04 0.503874E-06 - masking and packing : 0.515912E+00 0.531868E-02 - queue fft : 0.461084E+01 0.475344E-01 - queue fft (serial) : 0.249092E+01 0.256796E-01 - queue fft (message passing): 0.177067E+01 0.182543E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:04:59 2011 <<< - Line search: - step= 1.00 grad=-1.4D-02 hess= 6.2D-02 energy= -208.872711 mode=bracket - new step= 0.11 predicted energy= -208.921854 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:04:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.296 0.630 > - a2=< -0.240 11.241 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.673 b= 11.244 c= 9.721 - alpha= 86.597 beta= 92.204 gamma= 93.701 - omega= 726.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62600051 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:05:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089188182E+03 -0.80665E-03 0.16368E+00 - 20 -0.2089202479E+03 -0.11985E-04 0.46244E-04 - 30 -0.2089202729E+03 -0.24094E-06 0.67502E-06 - 40 -0.2089202734E+03 -0.35409E-08 0.10136E-07 - 50 -0.2089202734E+03 -0.69697E-09 0.69723E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:05:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089202734E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244108724E+02 ( 0.46752E+00/electron) - hartree energy : 0.4525891481E+02 ( 0.94289E+00/electron) - exc-corr energy : -0.5269794184E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015462699E+03 ( -0.95974E+01/ion) - - kinetic (planewave) : 0.1487782352E+03 ( 0.30995E+01/electron) - V_local (planewave) : -0.1445753234E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4137888267E+01 ( -0.86206E-01/electron) - V_Coul (planewave) : 0.9051782962E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6814176592E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8491641791E+00 - - orbital energies: - 0.6069399E+00 ( 16.516eV) - 0.5942529E+00 ( 16.171eV) - 0.5819694E+00 ( 15.836eV) - 0.5535633E+00 ( 15.063eV) - 0.5469443E+00 ( 14.883eV) - 0.5278463E+00 ( 14.364eV) - 0.5205486E+00 ( 14.165eV) - 0.5125716E+00 ( 13.948eV) - 0.4891808E+00 ( 13.311eV) - 0.4827295E+00 ( 13.136eV) - 0.4627458E+00 ( 12.592eV) - 0.4610120E+00 ( 12.545eV) - 0.4548267E+00 ( 12.377eV) - 0.4433522E+00 ( 12.064eV) - 0.4339566E+00 ( 11.809eV) - 0.4317901E+00 ( 11.750eV) - 0.4058513E+00 ( 11.044eV) - 0.4047739E+00 ( 11.015eV) - 0.3874434E+00 ( 10.543eV) - 0.3527422E+00 ( 9.599eV) - 0.3411334E+00 ( 9.283eV) - 0.3359268E+00 ( 9.141eV) - 0.3295659E+00 ( 8.968eV) - 0.3082447E+00 ( 8.388eV) - 0.3008563E+00 ( 8.187eV) - 0.2973455E+00 ( 8.091eV) - 0.2835241E+00 ( 7.715eV) - 0.2722592E+00 ( 7.409eV) - 0.2517301E+00 ( 6.850eV) - 0.2328170E+00 ( 6.335eV) - 0.2108898E+00 ( 5.739eV) - 0.2018098E+00 ( 5.492eV) - 0.1748050E+00 ( 4.757eV) - 0.1709535E+00 ( 4.652eV) - 0.1678614E+00 ( 4.568eV) - 0.1304709E+00 ( 3.550eV) - -0.7420668E-01 ( -2.019eV) - -0.8277207E-01 ( -2.252eV) - -0.1370822E+00 ( -3.730eV) - -0.1466243E+00 ( -3.990eV) - -0.1597194E+00 ( -4.346eV) - -0.1837783E+00 ( -5.001eV) - -0.1855484E+00 ( -5.049eV) - -0.2342789E+00 ( -6.375eV) - -0.2509878E+00 ( -6.830eV) - -0.2861014E+00 ( -7.785eV) - -0.2993614E+00 ( -8.146eV) - -0.4042296E+00 ( -11.000eV) - - Total PSPW energy : -0.2089202734E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307207E+01 - main loop : 0.152416E+02 - epilogue : 0.405381E-01 - total : 0.183542E+02 - cputime/step: 0.152416E+00 ( 100 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.125391E+00 0.125391E-02 - dot products : 0.282426E+01 0.282426E-01 - geodesic : 0.315626E+01 0.315626E-01 - ffm_dgemm : 0.564575E+00 0.564575E-02 - fmf_dgemm : 0.225648E+01 0.225648E-01 - m_diagonalize : 0.510049E-01 0.510049E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.354689E+00 0.354689E-02 - local pseudopotentials : 0.706911E-03 0.706911E-05 - non-local pseudopotentials : 0.341597E+01 0.341597E-01 - hartree potentials : 0.128150E-01 0.128150E-03 - ion-ion interaction : 0.147624E+01 0.147624E-01 - structure factors : 0.111127E+00 0.111127E-02 - phase factors : 0.519753E-04 0.519753E-06 - masking and packing : 0.532082E+00 0.532082E-02 - queue fft : 0.476139E+01 0.476139E-01 - queue fft (serial) : 0.256258E+01 0.256258E-01 - queue fft (message passing): 0.182486E+01 0.182486E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:05:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:05:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.246 c= 9.722 - alpha= 86.600 beta= 92.214 gamma= 93.695 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62593616 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:05:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089193654E+03 -0.66033E-05 0.14455E-02 - 20 -0.2089193771E+03 -0.10122E-06 0.38500E-06 - 30 -0.2089193773E+03 -0.20589E-08 0.55629E-08 - 40 -0.2089193773E+03 -0.92213E-09 0.22520E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:05:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089193773E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2241862817E+02 ( 0.46705E+00/electron) - hartree energy : 0.4523046876E+02 ( 0.94230E+00/electron) - exc-corr energy : -0.5269426278E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015501096E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487558910E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445331097E+03 ( -0.30111E+01/electron) - V_nl (planewave) : -0.4128255007E+01 ( -0.86005E-01/electron) - V_Coul (planewave) : 0.9046093752E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6813683563E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8492925018E+00 - - orbital energies: - 0.6063351E+00 ( 16.499eV) - 0.5935354E+00 ( 16.151eV) - 0.5817493E+00 ( 15.830eV) - 0.5535620E+00 ( 15.063eV) - 0.5466955E+00 ( 14.876eV) - 0.5282117E+00 ( 14.373eV) - 0.5196276E+00 ( 14.140eV) - 0.5114870E+00 ( 13.918eV) - 0.4890528E+00 ( 13.308eV) - 0.4823970E+00 ( 13.127eV) - 0.4621713E+00 ( 12.576eV) - 0.4602597E+00 ( 12.524eV) - 0.4541829E+00 ( 12.359eV) - 0.4432985E+00 ( 12.063eV) - 0.4335977E+00 ( 11.799eV) - 0.4319222E+00 ( 11.753eV) - 0.4060811E+00 ( 11.050eV) - 0.4045755E+00 ( 11.009eV) - 0.3868445E+00 ( 10.527eV) - 0.3524214E+00 ( 9.590eV) - 0.3406310E+00 ( 9.269eV) - 0.3358871E+00 ( 9.140eV) - 0.3297259E+00 ( 8.972eV) - 0.3078559E+00 ( 8.377eV) - 0.3005207E+00 ( 8.178eV) - 0.2968850E+00 ( 8.079eV) - 0.2835659E+00 ( 7.716eV) - 0.2721487E+00 ( 7.406eV) - 0.2518858E+00 ( 6.854eV) - 0.2327954E+00 ( 6.335eV) - 0.2101862E+00 ( 5.720eV) - 0.2021425E+00 ( 5.501eV) - 0.1745266E+00 ( 4.749eV) - 0.1711612E+00 ( 4.658eV) - 0.1682291E+00 ( 4.578eV) - 0.1306075E+00 ( 3.554eV) - -0.7438039E-01 ( -2.024eV) - -0.8386968E-01 ( -2.282eV) - -0.1372436E+00 ( -3.735eV) - -0.1469680E+00 ( -3.999eV) - -0.1600664E+00 ( -4.356eV) - -0.1841490E+00 ( -5.011eV) - -0.1856817E+00 ( -5.053eV) - -0.2340341E+00 ( -6.368eV) - -0.2512948E+00 ( -6.838eV) - -0.2861972E+00 ( -7.788eV) - -0.2995275E+00 ( -8.151eV) - -0.4040362E+00 ( -10.994eV) - - Total PSPW energy : -0.2089193773E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307362E+01 - main loop : 0.110183E+02 - epilogue : 0.401809E-01 - total : 0.141321E+02 - cputime/step: 0.153032E+00 ( 72 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.909312E-01 0.126293E-02 - dot products : 0.196890E+01 0.273458E-01 - geodesic : 0.212856E+01 0.295633E-01 - ffm_dgemm : 0.411578E+00 0.571636E-02 - fmf_dgemm : 0.163011E+01 0.226405E-01 - m_diagonalize : 0.377750E-01 0.524653E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255527E+00 0.354898E-02 - local pseudopotentials : 0.612020E-03 0.850028E-05 - non-local pseudopotentials : 0.249392E+01 0.346378E-01 - hartree potentials : 0.937414E-02 0.130196E-03 - ion-ion interaction : 0.118127E+01 0.164066E-01 - structure factors : 0.851176E-01 0.118219E-02 - phase factors : 0.531673E-04 0.738435E-06 - masking and packing : 0.386313E+00 0.536546E-02 - queue fft : 0.342715E+01 0.475993E-01 - queue fft (serial) : 0.184433E+01 0.256156E-01 - queue fft (message passing): 0.131338E+01 0.182413E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:05:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:05:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.628 > - a2=< -0.239 11.245 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.248 c= 9.722 - alpha= 86.602 beta= 92.221 gamma= 93.691 - omega= 726.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62589328 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:05:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089207060E+03 -0.33718E-05 0.64472E-03 - 20 -0.2089207119E+03 -0.49598E-07 0.19059E-06 - 30 -0.2089207120E+03 -0.10569E-08 0.27708E-08 - 40 -0.2089207120E+03 -0.70477E-09 0.35731E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:05:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089207120E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2240343049E+02 ( 0.46674E+00/electron) - hartree energy : 0.4521474008E+02 ( 0.94197E+00/electron) - exc-corr energy : -0.5269233204E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015513063E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1487481533E+03 ( 0.30989E+01/electron) - V_local (planewave) : -0.1445136408E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4126326200E+01 ( -0.85965E-01/electron) - V_Coul (planewave) : 0.9042948015E+02 ( 0.18839E+01/electron) - V_xc. (planewave) : -0.6813423594E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493868328E+00 - - orbital energies: - 0.6060081E+00 ( 16.490eV) - 0.5930809E+00 ( 16.139eV) - 0.5816439E+00 ( 15.827eV) - 0.5536123E+00 ( 15.065eV) - 0.5465215E+00 ( 14.872eV) - 0.5284332E+00 ( 14.380eV) - 0.5190931E+00 ( 14.125eV) - 0.5105721E+00 ( 13.893eV) - 0.4889907E+00 ( 13.306eV) - 0.4821377E+00 ( 13.120eV) - 0.4618319E+00 ( 12.567eV) - 0.4597559E+00 ( 12.511eV) - 0.4537837E+00 ( 12.348eV) - 0.4431709E+00 ( 12.059eV) - 0.4332778E+00 ( 11.790eV) - 0.4319569E+00 ( 11.754eV) - 0.4062648E+00 ( 11.055eV) - 0.4044143E+00 ( 11.005eV) - 0.3864472E+00 ( 10.516eV) - 0.3522306E+00 ( 9.585eV) - 0.3403177E+00 ( 9.261eV) - 0.3358574E+00 ( 9.139eV) - 0.3298081E+00 ( 8.975eV) - 0.3075717E+00 ( 8.370eV) - 0.3002647E+00 ( 8.171eV) - 0.2965665E+00 ( 8.070eV) - 0.2835381E+00 ( 7.716eV) - 0.2720427E+00 ( 7.403eV) - 0.2519899E+00 ( 6.857eV) - 0.2327672E+00 ( 6.334eV) - 0.2097014E+00 ( 5.706eV) - 0.2023831E+00 ( 5.507eV) - 0.1743451E+00 ( 4.744eV) - 0.1713180E+00 ( 4.662eV) - 0.1684370E+00 ( 4.583eV) - 0.1306968E+00 ( 3.556eV) - -0.7446425E-01 ( -2.026eV) - -0.8458891E-01 ( -2.302eV) - -0.1373312E+00 ( -3.737eV) - -0.1471829E+00 ( -4.005eV) - -0.1602903E+00 ( -4.362eV) - -0.1843720E+00 ( -5.017eV) - -0.1857563E+00 ( -5.055eV) - -0.2338559E+00 ( -6.364eV) - -0.2514949E+00 ( -6.844eV) - -0.2862631E+00 ( -7.790eV) - -0.2996266E+00 ( -8.153eV) - -0.4038917E+00 ( -10.991eV) - - Total PSPW energy : -0.2089207120E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306722E+01 - main loop : 0.107804E+02 - epilogue : 0.398269E-01 - total : 0.138874E+02 - cputime/step: 0.151836E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.895965E-01 0.126192E-02 - dot products : 0.193887E+01 0.273081E-01 - geodesic : 0.203525E+01 0.286655E-01 - ffm_dgemm : 0.399032E+00 0.562017E-02 - fmf_dgemm : 0.155668E+01 0.219250E-01 - m_diagonalize : 0.367949E-01 0.518238E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251646E+00 0.354431E-02 - local pseudopotentials : 0.601053E-03 0.846554E-05 - non-local pseudopotentials : 0.242690E+01 0.341817E-01 - hartree potentials : 0.915790E-02 0.128984E-03 - ion-ion interaction : 0.118103E+01 0.166342E-01 - structure factors : 0.843775E-01 0.118842E-02 - phase factors : 0.500679E-04 0.705182E-06 - masking and packing : 0.379284E+00 0.534203E-02 - queue fft : 0.336711E+01 0.474241E-01 - queue fft (serial) : 0.182087E+01 0.256461E-01 - queue fft (message passing): 0.128815E+01 0.181429E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:05:45 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:05:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995985289407 48.00000000000001 4.0147105934806859E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.246 c= 9.722 - alpha= 86.600 beta= 92.214 gamma= 93.695 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62593616 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:05:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089194128E+03 -0.27788E-05 0.61942E-03 - 20 -0.2089194177E+03 -0.40923E-07 0.16228E-06 - 30 -0.2089194178E+03 -0.80517E-09 0.21765E-08 - 40 -0.2089194178E+03 -0.53635E-09 0.29398E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:05:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089194178E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2241838134E+02 ( 0.46705E+00/electron) - hartree energy : 0.4522950989E+02 ( 0.94228E+00/electron) - exc-corr energy : -0.5269431479E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015508760E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1487559955E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445315331E+03 ( -0.30111E+01/electron) - V_nl (planewave) : -0.4128199307E+01 ( -0.86004E-01/electron) - V_Coul (planewave) : 0.9045901979E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6813690153E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8492942669E+00 - - orbital energies: - 0.6063076E+00 ( 16.499eV) - 0.5935403E+00 ( 16.151eV) - 0.5817500E+00 ( 15.830eV) - 0.5536152E+00 ( 15.065eV) - 0.5466812E+00 ( 14.876eV) - 0.5282360E+00 ( 14.374eV) - 0.5196037E+00 ( 14.139eV) - 0.5114887E+00 ( 13.918eV) - 0.4890591E+00 ( 13.308eV) - 0.4824185E+00 ( 13.127eV) - 0.4621375E+00 ( 12.576eV) - 0.4602344E+00 ( 12.524eV) - 0.4541701E+00 ( 12.359eV) - 0.4432548E+00 ( 12.062eV) - 0.4335870E+00 ( 11.799eV) - 0.4319099E+00 ( 11.753eV) - 0.4060977E+00 ( 11.051eV) - 0.4045689E+00 ( 11.009eV) - 0.3868399E+00 ( 10.527eV) - 0.3523930E+00 ( 9.589eV) - 0.3406039E+00 ( 9.268eV) - 0.3358825E+00 ( 9.140eV) - 0.3297384E+00 ( 8.973eV) - 0.3078180E+00 ( 8.376eV) - 0.3005214E+00 ( 8.178eV) - 0.2968580E+00 ( 8.078eV) - 0.2836090E+00 ( 7.717eV) - 0.2721292E+00 ( 7.405eV) - 0.2519232E+00 ( 6.855eV) - 0.2327847E+00 ( 6.334eV) - 0.2101806E+00 ( 5.719eV) - 0.2021258E+00 ( 5.500eV) - 0.1745517E+00 ( 4.750eV) - 0.1711922E+00 ( 4.658eV) - 0.1682679E+00 ( 4.579eV) - 0.1306108E+00 ( 3.554eV) - -0.7437423E-01 ( -2.024eV) - -0.8390494E-01 ( -2.283eV) - -0.1372737E+00 ( -3.735eV) - -0.1469829E+00 ( -4.000eV) - -0.1600616E+00 ( -4.356eV) - -0.1841475E+00 ( -5.011eV) - -0.1856880E+00 ( -5.053eV) - -0.2339832E+00 ( -6.367eV) - -0.2512959E+00 ( -6.838eV) - -0.2862513E+00 ( -7.789eV) - -0.2995127E+00 ( -8.150eV) - -0.4040243E+00 ( -10.994eV) - - Total PSPW energy : -0.2089194178E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307926E+01 - main loop : 0.108030E+02 - epilogue : 0.404239E-01 - total : 0.139227E+02 - cputime/step: 0.150041E+00 ( 72 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.914016E-01 0.126947E-02 - dot products : 0.188281E+01 0.261502E-01 - geodesic : 0.193247E+01 0.268398E-01 - ffm_dgemm : 0.398233E+00 0.553102E-02 - fmf_dgemm : 0.159076E+01 0.220938E-01 - m_diagonalize : 0.365083E-01 0.507060E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.255461E+00 0.354807E-02 - local pseudopotentials : 0.621080E-03 0.862612E-05 - non-local pseudopotentials : 0.249152E+01 0.346045E-01 - hartree potentials : 0.929117E-02 0.129044E-03 - ion-ion interaction : 0.118120E+01 0.164056E-01 - structure factors : 0.853395E-01 0.118527E-02 - phase factors : 0.529289E-04 0.735124E-06 - masking and packing : 0.387028E+00 0.537538E-02 - queue fft : 0.342908E+01 0.476261E-01 - queue fft (serial) : 0.184549E+01 0.256318E-01 - queue fft (message passing): 0.131360E+01 0.182444E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:05:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:05:59 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.246 c= 9.722 - alpha= 86.600 beta= 92.214 gamma= 93.695 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62593616 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:05:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089194921E+03 -0.65371E-07 0.15700E-04 - 20 -0.2089194923E+03 -0.96006E-09 0.31670E-08 - 30 -0.2089194923E+03 -0.62525E-09 0.29115E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:06:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089194923E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2241787081E+02 ( 0.46704E+00/electron) - hartree energy : 0.4522758791E+02 ( 0.94224E+00/electron) - exc-corr energy : -0.5269441515E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015523884E+03 ( -0.95977E+01/ion) - - kinetic (planewave) : 0.1487561741E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445283765E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4128074141E+01 ( -0.86002E-01/electron) - V_Coul (planewave) : 0.9045517583E+02 ( 0.18845E+01/electron) - V_xc. (planewave) : -0.6813702840E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8492978799E+00 - - orbital energies: - 0.6062536E+00 ( 16.497eV) - 0.5935495E+00 ( 16.151eV) - 0.5817506E+00 ( 15.830eV) - 0.5537228E+00 ( 15.068eV) - 0.5466528E+00 ( 14.875eV) - 0.5282832E+00 ( 14.375eV) - 0.5195550E+00 ( 14.138eV) - 0.5114911E+00 ( 13.918eV) - 0.4890722E+00 ( 13.308eV) - 0.4824623E+00 ( 13.129eV) - 0.4620699E+00 ( 12.574eV) - 0.4601844E+00 ( 12.522eV) - 0.4541429E+00 ( 12.358eV) - 0.4431684E+00 ( 12.059eV) - 0.4335655E+00 ( 11.798eV) - 0.4318852E+00 ( 11.752eV) - 0.4061307E+00 ( 11.051eV) - 0.4045548E+00 ( 11.009eV) - 0.3868305E+00 ( 10.526eV) - 0.3523361E+00 ( 9.588eV) - 0.3405500E+00 ( 9.267eV) - 0.3358732E+00 ( 9.140eV) - 0.3297639E+00 ( 8.973eV) - 0.3077424E+00 ( 8.374eV) - 0.3005231E+00 ( 8.178eV) - 0.2968028E+00 ( 8.076eV) - 0.2836949E+00 ( 7.720eV) - 0.2720899E+00 ( 7.404eV) - 0.2519981E+00 ( 6.857eV) - 0.2327625E+00 ( 6.334eV) - 0.2101690E+00 ( 5.719eV) - 0.2020911E+00 ( 5.499eV) - 0.1746019E+00 ( 4.751eV) - 0.1712550E+00 ( 4.660eV) - 0.1683455E+00 ( 4.581eV) - 0.1306179E+00 ( 3.554eV) - -0.7436248E-01 ( -2.024eV) - -0.8397764E-01 ( -2.285eV) - -0.1373342E+00 ( -3.737eV) - -0.1470117E+00 ( -4.000eV) - -0.1600511E+00 ( -4.355eV) - -0.1841444E+00 ( -5.011eV) - -0.1857015E+00 ( -5.053eV) - -0.2338810E+00 ( -6.364eV) - -0.2512992E+00 ( -6.838eV) - -0.2863613E+00 ( -7.792eV) - -0.2994826E+00 ( -8.149eV) - -0.4040004E+00 ( -10.993eV) - - Total PSPW energy : -0.2089194923E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223881E+00 - main loop : 0.766123E+01 - epilogue : 0.400152E-01 - total : 0.792513E+01 - cputime/step: 0.153225E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.640714E-01 0.128143E-02 - dot products : 0.134643E+01 0.269286E-01 - geodesic : 0.139460E+01 0.278919E-01 - ffm_dgemm : 0.270290E+00 0.540580E-02 - fmf_dgemm : 0.107809E+01 0.215618E-01 - m_diagonalize : 0.248458E-01 0.496917E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177352E+00 0.354704E-02 - local pseudopotentials : 0.622988E-03 0.124598E-04 - non-local pseudopotentials : 0.174803E+01 0.349606E-01 - hartree potentials : 0.646663E-02 0.129333E-03 - ion-ion interaction : 0.885705E+00 0.177141E-01 - structure factors : 0.622127E-01 0.124425E-02 - phase factors : 0.638962E-04 0.127792E-05 - masking and packing : 0.271070E+00 0.542140E-02 - queue fft : 0.238030E+01 0.476059E-01 - queue fft (serial) : 0.128279E+01 0.256558E-01 - queue fft (message passing): 0.910322E+00 0.182064E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:06:07 2011 <<< -warning: line search wanted E= -208.921854 found E= -208.920273 Giving up search, set alpha= 0.01 - - -------- - Step 164 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14383729 5.12517703 3.38705140 - 2 Si 14.0000 3.98397790 6.27689590 6.98149853 - 3 Si 14.0000 1.03894924 10.10178417 4.23271897 - 4 Si 14.0000 4.08886595 1.30028876 6.13583096 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68482210 8.26748466 8.85218937 - 7 Mg 12.0000 4.44299309 3.13458826 1.51636055 - 8 O 8.0000 0.43899479 8.52553572 1.82135270 - 9 O 8.0000 4.68882040 2.87653720 8.54719722 - 10 O 8.0000 3.43057382 7.01825825 4.01323954 - 11 O 8.0000 1.69724137 4.38381468 6.35531038 - 12 O 8.0000 1.57221932 4.62256135 0.55503206 - 13 O 8.0000 3.55559587 6.77951157 9.81351786 - 14 O 8.0000 1.75706866 1.48148594 2.49418207 - 15 O 8.0000 3.37074653 9.92058699 7.87436786 - 16 O 8.0000 4.43218804 10.78228857 3.79759809 - 17 O 8.0000 0.69562716 0.61978435 6.57095183 - 18 O 8.0000 -0.01539519 7.71656434 5.77553211 - 19 O 8.0000 5.14321039 3.68550859 4.59301781 - 20 H 1.0000 4.72979454 7.46566590 2.46885735 - 21 H 1.0000 0.39802065 3.93640702 7.89969257 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - a= 6.673 b= 11.247 c= 9.722 - alpha= 86.601 beta= 92.216 gamma= 93.694 - omega= 726.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:06:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.637 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.673 b= 11.247 c= 9.722 - alpha= 86.601 beta= 92.216 gamma= 93.694 - omega= 726.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62592544 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:06:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089192055E+03 -0.20699E-06 0.53375E-04 - 20 -0.2089192059E+03 -0.27588E-08 0.12693E-07 - 30 -0.2089192059E+03 -0.78342E-09 0.45349E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:06:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089192059E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2241483707E+02 ( 0.46698E+00/electron) - hartree energy : 0.4522590037E+02 ( 0.94221E+00/electron) - exc-corr energy : -0.5269366358E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015505111E+03 ( -0.95976E+01/ion) - - kinetic (planewave) : 0.1487522459E+03 ( 0.30990E+01/electron) - V_local (planewave) : -0.1445265426E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4126634949E+01 ( -0.85972E-01/electron) - V_Coul (planewave) : 0.9045180074E+02 ( 0.18844E+01/electron) - V_xc. (planewave) : -0.6813603209E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8493142949E+00 - - orbital energies: - 0.6062350E+00 ( 16.497eV) - 0.5934161E+00 ( 16.148eV) - 0.5817133E+00 ( 15.829eV) - 0.5535614E+00 ( 15.063eV) - 0.5466543E+00 ( 14.875eV) - 0.5282713E+00 ( 14.375eV) - 0.5194859E+00 ( 14.136eV) - 0.5112921E+00 ( 13.913eV) - 0.4890322E+00 ( 13.307eV) - 0.4823428E+00 ( 13.125eV) - 0.4620783E+00 ( 12.574eV) - 0.4601329E+00 ( 12.521eV) - 0.4540746E+00 ( 12.356eV) - 0.4432900E+00 ( 12.063eV) - 0.4335340E+00 ( 11.797eV) - 0.4319436E+00 ( 11.754eV) - 0.4061206E+00 ( 11.051eV) - 0.4045419E+00 ( 11.008eV) - 0.3867417E+00 ( 10.524eV) - 0.3523684E+00 ( 9.589eV) - 0.3405489E+00 ( 9.267eV) - 0.3358816E+00 ( 9.140eV) - 0.3297502E+00 ( 8.973eV) - 0.3077925E+00 ( 8.376eV) - 0.3004644E+00 ( 8.176eV) - 0.2968102E+00 ( 8.077eV) - 0.2835659E+00 ( 7.716eV) - 0.2721294E+00 ( 7.405eV) - 0.2519108E+00 ( 6.855eV) - 0.2327918E+00 ( 6.335eV) - 0.2100685E+00 ( 5.716eV) - 0.2022014E+00 ( 5.502eV) - 0.1744783E+00 ( 4.748eV) - 0.1711973E+00 ( 4.659eV) - 0.1682879E+00 ( 4.579eV) - 0.1306301E+00 ( 3.555eV) - -0.7440908E-01 ( -2.025eV) - -0.8405341E-01 ( -2.287eV) - -0.1372707E+00 ( -3.735eV) - -0.1470264E+00 ( -4.001eV) - -0.1601245E+00 ( -4.357eV) - -0.1842115E+00 ( -5.013eV) - -0.1857055E+00 ( -5.053eV) - -0.2339945E+00 ( -6.367eV) - -0.2513472E+00 ( -6.840eV) - -0.2862166E+00 ( -7.788eV) - -0.2995562E+00 ( -8.151eV) - -0.4040053E+00 ( -10.994eV) - - Total PSPW energy : -0.2089192059E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00369 0.00386 -0.00228 ) - 2 Si ( -0.00369 -0.00386 0.00228 ) - 3 Si ( 0.00534 0.00606 0.00355 ) - 4 Si ( -0.00534 -0.00606 -0.00355 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00153 0.00029 0.00036 ) - 7 Mg ( 0.00153 -0.00029 -0.00036 ) - 8 O ( 0.01105 -0.00523 -0.02177 ) - 9 O ( -0.01105 0.00523 0.02177 ) - 10 O ( 0.00337 0.02236 0.02714 ) - 11 O ( -0.00337 -0.02236 -0.02714 ) - 12 O ( -0.01200 0.00159 0.02904 ) - 13 O ( 0.01200 -0.00159 -0.02904 ) - 14 O ( -0.01536 -0.00735 0.00618 ) - 15 O ( 0.01536 0.00735 -0.00618 ) - 16 O ( -0.01976 0.01203 0.02036 ) - 17 O ( 0.01976 -0.01203 -0.02036 ) - 18 O ( 0.00151 -0.00644 0.00548 ) - 19 O ( -0.00151 0.00644 -0.00548 ) - 20 H ( 0.00197 0.00002 0.00100 ) - 21 H ( -0.00197 -0.00002 -0.00100 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.930773E-01 - |F|/nion = 0.443225E-02 - max|Fatom|= 0.353266E-01 ( 1.817eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03642 0.01618 -0.01428 ) - ( 0.02492 0.03428 -0.00589 ) - ( -0.01572 -0.00402 0.00740 ) - =================================================== - |S| = 0.62782E-01 - pressure = 0.260E-01 au - = 0.766E+01 Mbar - = 0.766E+03 GPa - = 0.756E+07 atm - - - dE/da = 0.03364 - dE/db = 0.03389 - dE/dc = 0.00892 - dE/dalpha = 0.06693 - dE/dbeta = 0.12967 - dE/dgamma = -0.18228 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307197E+01 - main loop : 0.126211E+02 - epilogue : 0.401199E-01 - total : 0.157332E+02 - cputime/step: 0.242714E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.948510E-01 0.182406E-02 - dot products : 0.161014E+01 0.309641E-01 - geodesic : 0.149460E+01 0.287423E-01 - ffm_dgemm : 0.295795E+00 0.568837E-02 - fmf_dgemm : 0.116980E+01 0.224961E-01 - m_diagonalize : 0.274589E-01 0.528056E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184353E+00 0.354526E-02 - local pseudopotentials : 0.520515E-02 0.100099E-03 - non-local pseudopotentials : 0.211899E+01 0.407497E-01 - hartree potentials : 0.683618E-02 0.131465E-03 - ion-ion interaction : 0.183040E+01 0.352000E-01 - structure factors : 0.797439E-01 0.153354E-02 - phase factors : 0.541210E-04 0.104079E-05 - masking and packing : 0.299260E+00 0.575501E-02 - queue fft : 0.250088E+01 0.480939E-01 - queue fft (serial) : 0.135762E+01 0.261080E-01 - queue fft (message passing): 0.948457E+00 0.182396E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:06:23 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 164 -208.91920590 1.9D-03 0.29553 0.10732 0.00009 0.00036 11742.9 - ok ok - - Forcing step in negative mode 1 eval=-1.1D+04 grad= 2.3D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-9.5D+02 grad= 5.0D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.1D+00 grad= 3.5D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-8.2D-01 grad= 3.3D-02 step=-4.1D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:06:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982698012089 48.00000000000000 1.7301987911366723E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.296 0.627 > - a2=< -0.241 11.243 0.112 > - a3=< -1.268 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.667 b= 11.246 c= 9.720 - alpha= 86.594 beta= 92.214 gamma= 93.714 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62542049 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:06:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089082147E+03 -0.18263E-04 0.39220E-02 - 20 -0.2089082483E+03 -0.30547E-06 0.95613E-06 - 30 -0.2089082489E+03 -0.61972E-08 0.15434E-07 - 40 -0.2089082489E+03 -0.84086E-09 0.22459E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:06:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089082489E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2248989190E+02 ( 0.46854E+00/electron) - hartree energy : 0.4525844967E+02 ( 0.94288E+00/electron) - exc-corr energy : -0.5270383917E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015852740E+03 ( -0.95993E+01/ion) - - kinetic (planewave) : 0.1487822842E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445355847E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4124284894E+01 ( -0.85923E-01/electron) - V_Coul (planewave) : 0.9051689934E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6814942202E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488402566E+00 - - orbital energies: - 0.6073071E+00 ( 16.526eV) - 0.5943283E+00 ( 16.173eV) - 0.5822870E+00 ( 15.845eV) - 0.5537432E+00 ( 15.068eV) - 0.5485208E+00 ( 14.926eV) - 0.5289640E+00 ( 14.394eV) - 0.5210679E+00 ( 14.179eV) - 0.5129529E+00 ( 13.958eV) - 0.4900918E+00 ( 13.336eV) - 0.4837760E+00 ( 13.164eV) - 0.4640415E+00 ( 12.627eV) - 0.4627452E+00 ( 12.592eV) - 0.4550274E+00 ( 12.382eV) - 0.4434122E+00 ( 12.066eV) - 0.4347784E+00 ( 11.831eV) - 0.4318564E+00 ( 11.752eV) - 0.4061309E+00 ( 11.051eV) - 0.4052051E+00 ( 11.026eV) - 0.3880019E+00 ( 10.558eV) - 0.3529686E+00 ( 9.605eV) - 0.3412908E+00 ( 9.287eV) - 0.3360216E+00 ( 9.144eV) - 0.3303711E+00 ( 8.990eV) - 0.3099068E+00 ( 8.433eV) - 0.3022173E+00 ( 8.224eV) - 0.2975027E+00 ( 8.096eV) - 0.2840444E+00 ( 7.729eV) - 0.2719378E+00 ( 7.400eV) - 0.2521868E+00 ( 6.862eV) - 0.2333198E+00 ( 6.349eV) - 0.2113140E+00 ( 5.750eV) - 0.2014459E+00 ( 5.482eV) - 0.1751883E+00 ( 4.767eV) - 0.1716688E+00 ( 4.671eV) - 0.1689473E+00 ( 4.597eV) - 0.1310325E+00 ( 3.566eV) - -0.7444980E-01 ( -2.026eV) - -0.8291108E-01 ( -2.256eV) - -0.1373186E+00 ( -3.737eV) - -0.1458254E+00 ( -3.968eV) - -0.1582659E+00 ( -4.307eV) - -0.1830794E+00 ( -4.982eV) - -0.1847918E+00 ( -5.028eV) - -0.2340260E+00 ( -6.368eV) - -0.2503604E+00 ( -6.813eV) - -0.2865795E+00 ( -7.798eV) - -0.2993390E+00 ( -8.145eV) - -0.4037098E+00 ( -10.986eV) - - Total PSPW energy : -0.2089082489E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307840E+01 - main loop : 0.123731E+02 - epilogue : 0.401859E-01 - total : 0.154916E+02 - cputime/step: 0.147298E+00 ( 84 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.105514E+00 0.125612E-02 - dot products : 0.218534E+01 0.260160E-01 - geodesic : 0.224593E+01 0.267373E-01 - ffm_dgemm : 0.447904E+00 0.533219E-02 - fmf_dgemm : 0.181235E+01 0.215756E-01 - m_diagonalize : 0.418792E-01 0.498562E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297896E+00 0.354638E-02 - local pseudopotentials : 0.784874E-03 0.934374E-05 - non-local pseudopotentials : 0.288779E+01 0.343785E-01 - hartree potentials : 0.107934E-01 0.128493E-03 - ion-ion interaction : 0.118100E+01 0.140595E-01 - structure factors : 0.899279E-01 0.107057E-02 - phase factors : 0.522137E-04 0.621591E-06 - masking and packing : 0.447848E+00 0.533152E-02 - queue fft : 0.401281E+01 0.477715E-01 - queue fft (serial) : 0.217438E+01 0.258855E-01 - queue fft (message passing): 0.152880E+01 0.182000E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:06:38 2011 <<< - Line search: - step= 0.50 grad=-5.4D-03 hess= 5.5D-02 energy= -208.908249 mode=bracket - new step= 0.05 predicted energy= -208.919339 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:06:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.672 b= 11.247 c= 9.722 - alpha= 86.600 beta= 92.216 gamma= 93.696 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62587569 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:06:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089194342E+03 -0.16806E-04 0.31905E-02 - 20 -0.2089194652E+03 -0.27931E-06 0.90209E-06 - 30 -0.2089194658E+03 -0.59038E-08 0.14298E-07 - 40 -0.2089194658E+03 -0.71785E-09 0.21924E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:06:53 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089194658E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2242213187E+02 ( 0.46713E+00/electron) - hartree energy : 0.4523022987E+02 ( 0.94230E+00/electron) - exc-corr energy : -0.5269494246E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015541454E+03 ( -0.95978E+01/ion) - - kinetic (planewave) : 0.1487588577E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445307937E+03 ( -0.30111E+01/electron) - V_nl (planewave) : -0.4128671863E+01 ( -0.86014E-01/electron) - V_Coul (planewave) : 0.9046045975E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6813772003E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8492719546E+00 - - orbital energies: - 0.6063164E+00 ( 16.499eV) - 0.5934950E+00 ( 16.150eV) - 0.5817535E+00 ( 15.830eV) - 0.5535701E+00 ( 15.064eV) - 0.5468195E+00 ( 14.880eV) - 0.5283063E+00 ( 14.376eV) - 0.5196380E+00 ( 14.140eV) - 0.5114595E+00 ( 13.918eV) - 0.4891281E+00 ( 13.310eV) - 0.4824803E+00 ( 13.129eV) - 0.4622622E+00 ( 12.579eV) - 0.4603681E+00 ( 12.527eV) - 0.4541629E+00 ( 12.358eV) - 0.4432970E+00 ( 12.063eV) - 0.4336747E+00 ( 11.801eV) - 0.4319277E+00 ( 11.753eV) - 0.4061183E+00 ( 11.051eV) - 0.4046049E+00 ( 11.010eV) - 0.3868629E+00 ( 10.527eV) - 0.3524316E+00 ( 9.590eV) - 0.3406205E+00 ( 9.269eV) - 0.3358965E+00 ( 9.140eV) - 0.3298265E+00 ( 8.975eV) - 0.3079931E+00 ( 8.381eV) - 0.3006278E+00 ( 8.181eV) - 0.2968606E+00 ( 8.078eV) - 0.2836102E+00 ( 7.717eV) - 0.2721045E+00 ( 7.404eV) - 0.2519299E+00 ( 6.855eV) - 0.2328481E+00 ( 6.336eV) - 0.2101880E+00 ( 5.720eV) - 0.2021211E+00 ( 5.500eV) - 0.1745515E+00 ( 4.750eV) - 0.1712445E+00 ( 4.660eV) - 0.1683541E+00 ( 4.581eV) - 0.1306714E+00 ( 3.556eV) - -0.7440090E-01 ( -2.025eV) - -0.8392384E-01 ( -2.284eV) - -0.1372615E+00 ( -3.735eV) - -0.1468908E+00 ( -3.997eV) - -0.1599234E+00 ( -4.352eV) - -0.1840943E+00 ( -5.009eV) - -0.1856045E+00 ( -5.051eV) - -0.2339880E+00 ( -6.367eV) - -0.2512417E+00 ( -6.837eV) - -0.2862389E+00 ( -7.789eV) - -0.2995232E+00 ( -8.151eV) - -0.4039687E+00 ( -10.993eV) - - Total PSPW energy : -0.2089194658E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308366E+01 - main loop : 0.116994E+02 - epilogue : 0.406599E-01 - total : 0.148237E+02 - cputime/step: 0.149992E+00 ( 78 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.985527E-01 0.126350E-02 - dot products : 0.206397E+01 0.264612E-01 - geodesic : 0.219763E+01 0.281748E-01 - ffm_dgemm : 0.450262E+00 0.577259E-02 - fmf_dgemm : 0.178305E+01 0.228597E-01 - m_diagonalize : 0.415220E-01 0.532334E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276765E+00 0.354827E-02 - local pseudopotentials : 0.612020E-03 0.784642E-05 - non-local pseudopotentials : 0.267297E+01 0.342689E-01 - hartree potentials : 0.101979E-01 0.130742E-03 - ion-ion interaction : 0.118188E+01 0.151523E-01 - structure factors : 0.879047E-01 0.112698E-02 - phase factors : 0.519753E-04 0.666349E-06 - masking and packing : 0.418341E+00 0.536335E-02 - queue fft : 0.371469E+01 0.476243E-01 - queue fft (serial) : 0.199837E+01 0.256201E-01 - queue fft (message passing): 0.142339E+01 0.182486E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:06:53 2011 <<< - - -------- - Step 165 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14383606 5.12624190 3.38669469 - 2 Si 14.0000 3.98337801 6.27570310 6.98156569 - 3 Si 14.0000 1.03890023 10.10228288 4.23358636 - 4 Si 14.0000 4.08831384 1.29966212 6.13467402 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68481179 8.26719634 8.85191175 - 7 Mg 12.0000 4.44240229 3.13474866 1.51634863 - 8 O 8.0000 0.43876759 8.52512200 1.82080306 - 9 O 8.0000 4.68844649 2.87682300 8.54745732 - 10 O 8.0000 3.43042090 7.01969646 4.01360142 - 11 O 8.0000 1.69679317 4.38224854 6.35465896 - 12 O 8.0000 1.57219014 4.62254772 0.55544755 - 13 O 8.0000 3.55502394 6.77939728 9.81281283 - 14 O 8.0000 1.75649427 1.48114503 2.49483186 - 15 O 8.0000 3.37071981 9.92079997 7.87342852 - 16 O 8.0000 4.43067689 10.78202762 3.79757110 - 17 O 8.0000 0.69653719 0.61991738 6.57068928 - 18 O 8.0000 -0.01516636 7.71615684 5.77469262 - 19 O 8.0000 5.14238044 3.68578816 4.59356777 - 20 H 1.0000 4.72919691 7.46523160 2.46870916 - 21 H 1.0000 0.39801717 3.93671340 7.89955122 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.636 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - a= 6.672 b= 11.247 c= 9.722 - alpha= 86.600 beta= 92.216 gamma= 93.696 - omega= 726.3 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:06:53 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.636 -0.295 0.629 > - a2=< -0.239 11.243 0.112 > - a3=< -1.270 0.454 9.628 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.672 b= 11.247 c= 9.722 - alpha= 86.600 beta= 92.216 gamma= 93.696 - omega= 726.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62587569 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:06:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089194658E+03 -0.27801E-09 0.30121E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:06:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089194658E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2242213185E+02 ( 0.46713E+00/electron) - hartree energy : 0.4523022986E+02 ( 0.94230E+00/electron) - exc-corr energy : -0.5269494244E+02 ( -0.10978E+01/electron) - ion-ion energy : -0.2015541454E+03 ( -0.95978E+01/ion) - - kinetic (planewave) : 0.1487588576E+03 ( 0.30991E+01/electron) - V_local (planewave) : -0.1445307939E+03 ( -0.30111E+01/electron) - V_nl (planewave) : -0.4128671511E+01 ( -0.86014E-01/electron) - V_Coul (planewave) : 0.9046045972E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6813772001E+02 ( -0.14195E+01/electron) - Virial Coefficient : -0.8492719545E+00 - - orbital energies: - 0.6063164E+00 ( 16.499eV) - 0.5934950E+00 ( 16.150eV) - 0.5817535E+00 ( 15.830eV) - 0.5535701E+00 ( 15.064eV) - 0.5468195E+00 ( 14.880eV) - 0.5283063E+00 ( 14.376eV) - 0.5196380E+00 ( 14.140eV) - 0.5114595E+00 ( 13.918eV) - 0.4891281E+00 ( 13.310eV) - 0.4824803E+00 ( 13.129eV) - 0.4622622E+00 ( 12.579eV) - 0.4603681E+00 ( 12.527eV) - 0.4541629E+00 ( 12.358eV) - 0.4432970E+00 ( 12.063eV) - 0.4336747E+00 ( 11.801eV) - 0.4319276E+00 ( 11.753eV) - 0.4061183E+00 ( 11.051eV) - 0.4046049E+00 ( 11.010eV) - 0.3868629E+00 ( 10.527eV) - 0.3524316E+00 ( 9.590eV) - 0.3406205E+00 ( 9.269eV) - 0.3358965E+00 ( 9.140eV) - 0.3298265E+00 ( 8.975eV) - 0.3079931E+00 ( 8.381eV) - 0.3006278E+00 ( 8.181eV) - 0.2968606E+00 ( 8.078eV) - 0.2836102E+00 ( 7.717eV) - 0.2721045E+00 ( 7.404eV) - 0.2519299E+00 ( 6.855eV) - 0.2328481E+00 ( 6.336eV) - 0.2101880E+00 ( 5.720eV) - 0.2021212E+00 ( 5.500eV) - 0.1745515E+00 ( 4.750eV) - 0.1712445E+00 ( 4.660eV) - 0.1683541E+00 ( 4.581eV) - 0.1306714E+00 ( 3.556eV) - -0.7440092E-01 ( -2.025eV) - -0.8392383E-01 ( -2.284eV) - -0.1372615E+00 ( -3.735eV) - -0.1468908E+00 ( -3.997eV) - -0.1599234E+00 ( -4.352eV) - -0.1840943E+00 ( -5.009eV) - -0.1856045E+00 ( -5.051eV) - -0.2339880E+00 ( -6.367eV) - -0.2512417E+00 ( -6.837eV) - -0.2862389E+00 ( -7.789eV) - -0.2995232E+00 ( -8.151eV) - -0.4039687E+00 ( -10.993eV) - - Total PSPW energy : -0.2089194658E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00346 0.00395 -0.00192 ) - 2 Si ( -0.00346 -0.00395 0.00192 ) - 3 Si ( 0.00516 0.00526 0.00264 ) - 4 Si ( -0.00516 -0.00526 -0.00264 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00152 0.00043 0.00007 ) - 7 Mg ( 0.00152 -0.00043 -0.00007 ) - 8 O ( 0.01124 -0.00453 -0.02101 ) - 9 O ( -0.01124 0.00453 0.02101 ) - 10 O ( 0.00322 0.02119 0.02708 ) - 11 O ( -0.00322 -0.02119 -0.02708 ) - 12 O ( -0.01208 0.00148 0.02873 ) - 13 O ( 0.01208 -0.00148 -0.02873 ) - 14 O ( -0.01514 -0.00679 0.00580 ) - 15 O ( 0.01514 0.00679 -0.00580 ) - 16 O ( -0.01930 0.01206 0.02002 ) - 17 O ( 0.01930 -0.01206 -0.02002 ) - 18 O ( 0.00153 -0.00624 0.00610 ) - 19 O ( -0.00153 0.00624 -0.00610 ) - 20 H ( 0.00202 0.00009 0.00104 ) - 21 H ( -0.00202 -0.00009 -0.00104 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.912211E-01 - |F|/nion = 0.434386E-02 - max|Fatom|= 0.345315E-01 ( 1.776eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03593 0.01615 -0.01413 ) - ( 0.02491 0.03414 -0.00585 ) - ( -0.01557 -0.00398 0.00729 ) - =================================================== - |S| = 0.62317E-01 - pressure = 0.258E-01 au - = 0.759E+01 Mbar - = 0.759E+03 GPa - = 0.749E+07 atm - - - dE/da = 0.03317 - dE/db = 0.03375 - dE/dc = 0.00879 - dE/dalpha = 0.06635 - dE/dbeta = 0.12835 - dE/dgamma = -0.18197 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224541E+00 - main loop : 0.551830E+01 - epilogue : 0.397720E-01 - total : 0.578262E+01 - cputime/step: 0.137958E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.350258E-01 0.875646E-02 - dot products : 0.313750E+00 0.784374E-01 - geodesic : 0.455322E-01 0.113831E-01 - ffm_dgemm : 0.144238E-01 0.360596E-02 - fmf_dgemm : 0.428762E-01 0.107191E-01 - m_diagonalize : 0.237012E-02 0.592530E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142031E-01 0.355077E-02 - local pseudopotentials : 0.502825E-02 0.125706E-02 - non-local pseudopotentials : 0.508911E+00 0.127228E+00 - hartree potentials : 0.570774E-03 0.142694E-03 - ion-ion interaction : 0.123948E+01 0.309870E+00 - structure factors : 0.321288E-01 0.803220E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.495956E-01 0.123989E-01 - queue fft : 0.191623E+00 0.479057E-01 - queue fft (serial) : 0.103784E+00 0.259460E-01 - queue fft (message passing): 0.730217E-01 0.182554E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:06:59 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 165 -208.91946583 -2.6D-04 0.29258 0.10491 0.00010 0.00065 11779.1 - ok ok - - Forcing step in negative mode 1 eval=-4.3D+03 grad=-2.9D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-4.1D+02 grad= 4.7D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.0D+00 grad= 3.4D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-7.4D-01 grad= 3.6D-02 step=-4.9D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:06:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99956614425191 48.00000000000000 4.3385574809207128E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.607 -0.299 0.634 > - a2=< -0.244 11.238 0.113 > - a3=< -1.263 0.456 9.620 > - reciprocal: b1=< 0.940 0.019 0.123 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.644 b= 11.241 c= 9.714 - alpha= 86.578 beta= 92.117 gamma= 93.760 - omega= 722.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62373390 + madelung= 1.62525730 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -227000,85 +61341,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:07:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:17:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088780673E+03 -0.62803E-04 0.13319E-01 - 20 -0.2088781826E+03 -0.10361E-05 0.33208E-05 - 30 -0.2088781848E+03 -0.20854E-07 0.50514E-07 - 40 -0.2088781848E+03 -0.92346E-09 0.92007E-09 + 10 -0.2087694642E+03 -0.17268E-04 0.14575E-02 + 20 -0.2087695004E+03 -0.44862E-06 0.14414E-05 + 30 -0.2087695015E+03 -0.18592E-07 0.31212E-07 + 40 -0.2087695016E+03 -0.42594E-09 0.16500E-08 + 50 -0.2087695016E+03 -0.41402E-09 0.18365E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:07:14 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:18:12 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088781848E+03 ( -0.99466E+01/ion) - total orbital energy: 0.2272946868E+02 ( 0.47353E+00/electron) - hartree energy : 0.4525290278E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5274148609E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2018114854E+03 ( -0.96101E+01/ion) + total energy : -0.2087695016E+03 ( -0.99414E+01/ion) + total orbital energy: 0.2212516199E+02 ( 0.46094E+00/electron) + hartree energy : 0.4844801584E+02 ( 0.10093E+01/electron) + exc-corr energy : -0.5248209966E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978391059E+03 ( -0.94209E+01/ion) - kinetic (planewave) : 0.1489266627E+03 ( 0.31026E+01/electron) - V_local (planewave) : -0.1443790050E+03 ( -0.30079E+01/electron) - V_nl (planewave) : -0.4125773839E+01 ( -0.85954E-01/electron) - V_Coul (planewave) : 0.9050580556E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6819822079E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8473781104E+00 + kinetic (planewave) : 0.1478382633E+03 ( 0.30800E+01/electron) + V_local (planewave) : -0.1506829576E+03 ( -0.31392E+01/electron) + V_nl (planewave) : -0.4051617556E+01 ( -0.84409E-01/electron) + V_Coul (planewave) : 0.9689603167E+02 ( 0.20187E+01/electron) + V_xc. (planewave) : -0.6787455782E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8503421138E+00 orbital energies: - 0.6111097E+00 ( 16.629eV) - 0.5977991E+00 ( 16.267eV) - 0.5853407E+00 ( 15.928eV) - 0.5561946E+00 ( 15.135eV) - 0.5518822E+00 ( 15.018eV) - 0.5311198E+00 ( 14.453eV) - 0.5242731E+00 ( 14.266eV) - 0.5168583E+00 ( 14.065eV) - 0.4937127E+00 ( 13.435eV) - 0.4880020E+00 ( 13.279eV) - 0.4680837E+00 ( 12.737eV) - 0.4667671E+00 ( 12.701eV) - 0.4578622E+00 ( 12.459eV) - 0.4456347E+00 ( 12.126eV) - 0.4384602E+00 ( 11.931eV) - 0.4340579E+00 ( 11.811eV) - 0.4076287E+00 ( 11.092eV) - 0.4076041E+00 ( 11.092eV) - 0.3906443E+00 ( 10.630eV) - 0.3552408E+00 ( 9.667eV) - 0.3442655E+00 ( 9.368eV) - 0.3382590E+00 ( 9.205eV) - 0.3331124E+00 ( 9.065eV) - 0.3127562E+00 ( 8.511eV) - 0.3054610E+00 ( 8.312eV) - 0.2992013E+00 ( 8.142eV) - 0.2861170E+00 ( 7.786eV) - 0.2731754E+00 ( 7.434eV) - 0.2537640E+00 ( 6.905eV) - 0.2353213E+00 ( 6.403eV) - 0.2143115E+00 ( 5.832eV) - 0.2019167E+00 ( 5.494eV) - 0.1773400E+00 ( 4.826eV) - 0.1733668E+00 ( 4.718eV) - 0.1713447E+00 ( 4.663eV) - 0.1329054E+00 ( 3.617eV) - -0.7195498E-01 ( -1.958eV) - -0.7954783E-01 ( -2.165eV) - -0.1352549E+00 ( -3.681eV) - -0.1426125E+00 ( -3.881eV) - -0.1545165E+00 ( -4.205eV) - -0.1806106E+00 ( -4.915eV) - -0.1827553E+00 ( -4.973eV) - -0.2327053E+00 ( -6.332eV) - -0.2485509E+00 ( -6.763eV) - -0.2863424E+00 ( -7.792eV) - -0.2982681E+00 ( -8.116eV) - -0.4030406E+00 ( -10.967eV) + 0.6464282E+00 ( 17.590eV) + 0.5829049E+00 ( 15.862eV) + 0.5797822E+00 ( 15.777eV) + 0.5693756E+00 ( 15.494eV) + 0.5490854E+00 ( 14.941eV) + 0.5354891E+00 ( 14.572eV) + 0.5198492E+00 ( 14.146eV) + 0.5129165E+00 ( 13.957eV) + 0.5022229E+00 ( 13.666eV) + 0.4861875E+00 ( 13.230eV) + 0.4711667E+00 ( 12.821eV) + 0.4675083E+00 ( 12.722eV) + 0.4583889E+00 ( 12.473eV) + 0.4317626E+00 ( 11.749eV) + 0.4293691E+00 ( 11.684eV) + 0.4138761E+00 ( 11.262eV) + 0.4083130E+00 ( 11.111eV) + 0.3935310E+00 ( 10.709eV) + 0.3844426E+00 ( 10.461eV) + 0.3743054E+00 ( 10.185eV) + 0.3549339E+00 ( 9.658eV) + 0.3388193E+00 ( 9.220eV) + 0.3184762E+00 ( 8.666eV) + 0.3157899E+00 ( 8.593eV) + 0.2948681E+00 ( 8.024eV) + 0.2878913E+00 ( 7.834eV) + 0.2877198E+00 ( 7.829eV) + 0.2593215E+00 ( 7.057eV) + 0.2492932E+00 ( 6.784eV) + 0.2270174E+00 ( 6.178eV) + 0.2037000E+00 ( 5.543eV) + 0.1780548E+00 ( 4.845eV) + 0.1779992E+00 ( 4.844eV) + 0.1391166E+00 ( 3.786eV) + 0.1381466E+00 ( 3.759eV) + 0.8937697E-01 ( 2.432eV) + -0.4718528E-01 ( -1.284eV) + -0.9446101E-01 ( -2.570eV) + -0.1396307E+00 ( -3.800eV) + -0.1439157E+00 ( -3.916eV) + -0.1728717E+00 ( -4.704eV) + -0.1748094E+00 ( -4.757eV) + -0.1842156E+00 ( -5.013eV) + -0.2262599E+00 ( -6.157eV) + -0.2630308E+00 ( -7.157eV) + -0.3058415E+00 ( -8.322eV) + -0.3342528E+00 ( -9.096eV) + -0.4283748E+00 ( -11.657eV) - Total PSPW energy : -0.2088781848E+03 + Total PSPW energy : -0.2087695016E+03 === Spin Contamination === @@ -227114,43 +61456,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308461E+01 - main loop : 0.121301E+02 - epilogue : 0.400739E-01 - total : 0.152548E+02 - cputime/step: 0.146145E+00 ( 83 evalulations, 37 linesearches) + prologue : 0.306001E+01 + main loop : 0.156292E+02 + epilogue : 0.376081E-01 + total : 0.187268E+02 + cputime/step: 0.164517E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.103504E+00 0.124704E-02 - dot products : 0.219663E+01 0.264654E-01 - geodesic : 0.232181E+01 0.279736E-01 - ffm_dgemm : 0.466969E+00 0.562614E-02 - fmf_dgemm : 0.181511E+01 0.218688E-01 - m_diagonalize : 0.439379E-01 0.529373E-03 + FFTs : 0.116627E+00 0.122765E-02 + dot products : 0.322812E+01 0.339802E-01 + geodesic : 0.278430E+01 0.293084E-01 + ffm_dgemm : 0.509257E+00 0.536060E-02 + fmf_dgemm : 0.216505E+01 0.227900E-01 + m_diagonalize : 0.478275E-01 0.503447E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294108E+00 0.354347E-02 - local pseudopotentials : 0.746965E-03 0.899958E-05 - non-local pseudopotentials : 0.267474E+01 0.322258E-01 - hartree potentials : 0.108869E-01 0.131168E-03 - ion-ion interaction : 0.118033E+01 0.142208E-01 - structure factors : 0.903084E-01 0.108805E-02 - phase factors : 0.503063E-04 0.606100E-06 - masking and packing : 0.442224E+00 0.532799E-02 - queue fft : 0.389893E+01 0.469751E-01 - queue fft (serial) : 0.213035E+01 0.256669E-01 - queue fft (message passing): 0.148063E+01 0.178389E-01 + exchange correlation : 0.335047E+00 0.352682E-02 + local pseudopotentials : 0.576973E-03 0.607340E-05 + non-local pseudopotentials : 0.423998E+01 0.446313E-01 + hartree potentials : 0.148237E-01 0.156039E-03 + ion-ion interaction : 0.147447E+01 0.155208E-01 + structure factors : 0.125504E+00 0.132110E-02 + phase factors : 0.648499E-04 0.682630E-06 + masking and packing : 0.437305E+00 0.460321E-02 + queue fft : 0.443911E+01 0.467275E-01 + queue fft (serial) : 0.235868E+01 0.248282E-01 + queue fft (message passing): 0.169400E+01 0.178316E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:07:14 2011 <<< - Line search: - step= 0.90 grad=-6.3D-03 hess= 5.8D-02 energy= -208.878185 mode=bracket - new step= 0.05 predicted energy= -208.919637 + >>> JOB COMPLETED AT Thu Apr 7 08:18:12 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -227166,695 +61505,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:07:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.295 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.671 b= 11.246 c= 9.721 - alpha= 86.599 beta= 92.210 gamma= 93.700 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62574722 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:07:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089196841E+03 -0.62235E-04 0.11751E-01 - 20 -0.2089197977E+03 -0.10252E-05 0.33362E-05 - 30 -0.2089197999E+03 -0.22068E-07 0.52324E-07 - 40 -0.2089197999E+03 -0.31717E-09 0.10853E-08 - 50 -0.2089197999E+03 -0.21323E-09 0.78365E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:07:32 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089197999E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244016397E+02 ( 0.46750E+00/electron) - hartree energy : 0.4523366272E+02 ( 0.94237E+00/electron) - exc-corr energy : -0.5269828011E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015700971E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1487760032E+03 ( 0.30995E+01/electron) - V_local (planewave) : -0.1445283518E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4132736786E+01 ( -0.86099E-01/electron) - V_Coul (planewave) : 0.9046732545E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814207610E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8491681220E+00 - - orbital energies: - 0.6065771E+00 ( 16.506eV) - 0.5937218E+00 ( 16.156eV) - 0.5819341E+00 ( 15.835eV) - 0.5537081E+00 ( 15.067eV) - 0.5471130E+00 ( 14.888eV) - 0.5284388E+00 ( 14.380eV) - 0.5199230E+00 ( 14.148eV) - 0.5117721E+00 ( 13.926eV) - 0.4893749E+00 ( 13.317eV) - 0.4827837E+00 ( 13.137eV) - 0.4625872E+00 ( 12.588eV) - 0.4607374E+00 ( 12.537eV) - 0.4543771E+00 ( 12.364eV) - 0.4434044E+00 ( 12.066eV) - 0.4339618E+00 ( 11.809eV) - 0.4320248E+00 ( 11.756eV) - 0.4062029E+00 ( 11.053eV) - 0.4047850E+00 ( 11.015eV) - 0.3870839E+00 ( 10.533eV) - 0.3525998E+00 ( 9.595eV) - 0.3408263E+00 ( 9.274eV) - 0.3360139E+00 ( 9.143eV) - 0.3300291E+00 ( 8.981eV) - 0.3082809E+00 ( 8.389eV) - 0.3009028E+00 ( 8.188eV) - 0.2969898E+00 ( 8.082eV) - 0.2837572E+00 ( 7.721eV) - 0.2721659E+00 ( 7.406eV) - 0.2520337E+00 ( 6.858eV) - 0.2330007E+00 ( 6.340eV) - 0.2104183E+00 ( 5.726eV) - 0.2020940E+00 ( 5.499eV) - 0.1747007E+00 ( 4.754eV) - 0.1713674E+00 ( 4.663eV) - 0.1685364E+00 ( 4.586eV) - 0.1307914E+00 ( 3.559eV) - -0.7422451E-01 ( -2.020eV) - -0.8362467E-01 ( -2.276eV) - -0.1371128E+00 ( -3.731eV) - -0.1466127E+00 ( -3.990eV) - -0.1595795E+00 ( -4.342eV) - -0.1838714E+00 ( -5.003eV) - -0.1854076E+00 ( -5.045eV) - -0.2338947E+00 ( -6.365eV) - -0.2510622E+00 ( -6.832eV) - -0.2862149E+00 ( -7.788eV) - -0.2994320E+00 ( -8.148eV) - -0.4039004E+00 ( -10.991eV) - - Total PSPW energy : -0.2089197999E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306896E+01 - main loop : 0.144307E+02 - epilogue : 0.397151E-01 - total : 0.175394E+02 - cputime/step: 0.148770E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121637E+00 0.125399E-02 - dot products : 0.256089E+01 0.264009E-01 - geodesic : 0.267754E+01 0.276035E-01 - ffm_dgemm : 0.526241E+00 0.542517E-02 - fmf_dgemm : 0.212263E+01 0.218828E-01 - m_diagonalize : 0.483096E-01 0.498037E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344021E+00 0.354661E-02 - local pseudopotentials : 0.601053E-03 0.619643E-05 - non-local pseudopotentials : 0.332599E+01 0.342886E-01 - hartree potentials : 0.123508E-01 0.127328E-03 - ion-ion interaction : 0.147605E+01 0.152170E-01 - structure factors : 0.109450E+00 0.112835E-02 - phase factors : 0.519753E-04 0.535827E-06 - masking and packing : 0.515559E+00 0.531504E-02 - queue fft : 0.461801E+01 0.476083E-01 - queue fft (serial) : 0.248592E+01 0.256281E-01 - queue fft (message passing): 0.176922E+01 0.182394E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:07:32 2011 <<< - - -------- - Step 166 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14353098 5.12744368 3.38638118 - 2 Si 14.0000 3.98204873 6.27411204 6.98180374 - 3 Si 14.0000 1.03865295 10.10251186 4.23452248 - 4 Si 14.0000 4.08692677 1.29904387 6.13366244 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68465070 8.26674435 8.85150189 - 7 Mg 12.0000 4.44092902 3.13481138 1.51668303 - 8 O 8.0000 0.43829963 8.52452651 1.82027315 - 9 O 8.0000 4.68728008 2.87702921 8.54791177 - 10 O 8.0000 3.42969030 7.02096613 4.01421786 - 11 O 8.0000 1.69588942 4.38058960 6.35396706 - 12 O 8.0000 1.57189506 4.62244261 0.55599535 - 13 O 8.0000 3.55368465 6.77911312 9.81218958 - 14 O 8.0000 1.75547972 1.48078583 2.49561191 - 15 O 8.0000 3.37010000 9.92076990 7.87257302 - 16 O 8.0000 4.42793200 10.78157516 3.79778889 - 17 O 8.0000 0.69764772 0.61998057 6.57039604 - 18 O 8.0000 -0.01496724 7.71552629 5.77371850 - 19 O 8.0000 5.14054696 3.68602944 4.59446643 - 20 H 1.0000 4.72760671 7.46453204 2.46881641 - 21 H 1.0000 0.39797300 3.93702368 7.89936852 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.634 -0.295 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - a= 6.671 b= 11.246 c= 9.721 - alpha= 86.599 beta= 92.210 gamma= 93.700 - omega= 726.0 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:07:32 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.295 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.671 b= 11.246 c= 9.721 - alpha= 86.599 beta= 92.210 gamma= 93.700 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62574722 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:07:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089197999E+03 -0.85208E-10 0.82285E-13 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:07:33 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089197999E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244016390E+02 ( 0.46750E+00/electron) - hartree energy : 0.4523366265E+02 ( 0.94237E+00/electron) - exc-corr energy : -0.5269828009E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015700971E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1487760030E+03 ( 0.30995E+01/electron) - V_local (planewave) : -0.1445283516E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4132736738E+01 ( -0.86099E-01/electron) - V_Coul (planewave) : 0.9046732529E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814207608E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8491681222E+00 - - orbital energies: - 0.6065771E+00 ( 16.506eV) - 0.5937218E+00 ( 16.156eV) - 0.5819341E+00 ( 15.835eV) - 0.5537081E+00 ( 15.067eV) - 0.5471130E+00 ( 14.888eV) - 0.5284388E+00 ( 14.380eV) - 0.5199231E+00 ( 14.148eV) - 0.5117721E+00 ( 13.926eV) - 0.4893749E+00 ( 13.317eV) - 0.4827837E+00 ( 13.137eV) - 0.4625872E+00 ( 12.588eV) - 0.4607374E+00 ( 12.537eV) - 0.4543771E+00 ( 12.364eV) - 0.4434044E+00 ( 12.066eV) - 0.4339618E+00 ( 11.809eV) - 0.4320248E+00 ( 11.756eV) - 0.4062028E+00 ( 11.053eV) - 0.4047850E+00 ( 11.015eV) - 0.3870840E+00 ( 10.533eV) - 0.3525997E+00 ( 9.595eV) - 0.3408263E+00 ( 9.274eV) - 0.3360139E+00 ( 9.143eV) - 0.3300291E+00 ( 8.981eV) - 0.3082809E+00 ( 8.389eV) - 0.3009028E+00 ( 8.188eV) - 0.2969898E+00 ( 8.082eV) - 0.2837572E+00 ( 7.721eV) - 0.2721659E+00 ( 7.406eV) - 0.2520337E+00 ( 6.858eV) - 0.2330007E+00 ( 6.340eV) - 0.2104183E+00 ( 5.726eV) - 0.2020940E+00 ( 5.499eV) - 0.1747007E+00 ( 4.754eV) - 0.1713674E+00 ( 4.663eV) - 0.1685364E+00 ( 4.586eV) - 0.1307914E+00 ( 3.559eV) - -0.7422450E-01 ( -2.020eV) - -0.8362468E-01 ( -2.276eV) - -0.1371128E+00 ( -3.731eV) - -0.1466127E+00 ( -3.990eV) - -0.1595795E+00 ( -4.342eV) - -0.1838714E+00 ( -5.003eV) - -0.1854076E+00 ( -5.045eV) - -0.2338947E+00 ( -6.365eV) - -0.2510622E+00 ( -6.832eV) - -0.2862149E+00 ( -7.788eV) - -0.2994320E+00 ( -8.148eV) - -0.4039004E+00 ( -10.991eV) - - Total PSPW energy : -0.2089197999E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00327 0.00404 -0.00162 ) - 2 Si ( -0.00327 -0.00404 0.00162 ) - 3 Si ( 0.00498 0.00444 0.00164 ) - 4 Si ( -0.00498 -0.00444 -0.00164 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00164 0.00057 -0.00025 ) - 7 Mg ( 0.00164 -0.00057 0.00025 ) - 8 O ( 0.01153 -0.00380 -0.02019 ) - 9 O ( -0.01153 0.00380 0.02019 ) - 10 O ( 0.00312 0.02004 0.02701 ) - 11 O ( -0.00312 -0.02004 -0.02701 ) - 12 O ( -0.01228 0.00133 0.02843 ) - 13 O ( 0.01228 -0.00133 -0.02843 ) - 14 O ( -0.01496 -0.00629 0.00540 ) - 15 O ( 0.01496 0.00629 -0.00540 ) - 16 O ( -0.01876 0.01207 0.01974 ) - 17 O ( 0.01876 -0.01207 -0.01974 ) - 18 O ( 0.00166 -0.00593 0.00674 ) - 19 O ( -0.00166 0.00593 -0.00674 ) - 20 H ( 0.00208 0.00017 0.00106 ) - 21 H ( -0.00208 -0.00017 -0.00106 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.895086E-01 - |F|/nion = 0.426232E-02 - max|Fatom|= 0.337800E-01 ( 1.737eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03422 0.01601 -0.01379 ) - ( 0.02478 0.03369 -0.00576 ) - ( -0.01531 -0.00389 0.00691 ) - =================================================== - |S| = 0.60802E-01 - pressure = 0.249E-01 au - = 0.734E+01 Mbar - = 0.734E+03 GPa - = 0.724E+07 atm - - - dE/da = 0.03149 - dE/db = 0.03330 - dE/dc = 0.00838 - dE/dalpha = 0.06523 - dE/dbeta = 0.12552 - dE/dgamma = -0.18042 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224252E+00 - main loop : 0.551981E+01 - epilogue : 0.401630E-01 - total : 0.578422E+01 - cputime/step: 0.137995E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.350599E-01 0.876498E-02 - dot products : 0.314330E+00 0.785825E-01 - geodesic : 0.455170E-01 0.113792E-01 - ffm_dgemm : 0.144138E-01 0.360346E-02 - fmf_dgemm : 0.427690E-01 0.106922E-01 - m_diagonalize : 0.237703E-02 0.594258E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141797E-01 0.354493E-02 - local pseudopotentials : 0.533175E-02 0.133294E-02 - non-local pseudopotentials : 0.508337E+00 0.127084E+00 - hartree potentials : 0.582933E-03 0.145733E-03 - ion-ion interaction : 0.123851E+01 0.309628E+00 - structure factors : 0.321555E-01 0.803888E-02 - phase factors : 0.629425E-04 0.157356E-04 - masking and packing : 0.496643E-01 0.124161E-01 - queue fft : 0.191635E+00 0.479087E-01 - queue fft (serial) : 0.103560E+00 0.258901E-01 - queue fft (message passing): 0.732222E-01 0.183055E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:07:38 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 166 -208.91979990 -3.3D-04 0.28993 0.10263 0.00024 0.00176 11817.7 - ok ok - - Forcing step in negative mode 1 eval=-8.0D+02 grad= 2.5D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-2.7D+02 grad= 4.5D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.0D+00 grad= 3.4D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.5D-01 grad= 3.5D-02 step=-6.3D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:07:38 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:18:12 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -227884,7 +61535,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99921966203872 47.99999999999999 7.8033796128096355E-004 + 47.99995477905274 48.00000000000000 4.5220947257007538E-005 number of processors used: 1 processor grid : 1 x 1 @@ -227941,20 +61592,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.578 -0.301 0.622 > - a2=< -0.246 11.235 0.113 > - a3=< -1.260 0.457 9.617 > - reciprocal: b1=< 0.944 0.019 0.123 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.061 -0.008 0.646 > - lattice: a= 6.614 b= 11.238 c= 9.710 - alpha= 86.566 beta= 92.183 gamma= 93.800 - omega= 718.4 + lattice: a1=< 6.636 -0.077 0.286 > + a2=< -0.031 10.985 -0.008 > + a3=< -1.382 -0.084 10.033 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.623 > + lattice: a= 6.642 b= 10.985 c= 10.128 + alpha= 90.495 beta= 95.365 gamma= 90.826 + omega= 735.6 - density cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1648 waves 1648 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62124756 + madelung= 1.62515934 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -227969,86 +61620,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:07:41 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:18:15 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088479303E+03 -0.78023E-04 0.15730E-01 - 20 -0.2088480722E+03 -0.11631E-05 0.41299E-05 - 30 -0.2088480745E+03 -0.22784E-07 0.49249E-07 - 40 -0.2088480745E+03 -0.35793E-09 0.12383E-08 - 50 -0.2088480745E+03 -0.11612E-09 0.91413E-12 + 10 -0.2087710004E+03 -0.92406E-05 0.80061E-03 + 20 -0.2087710199E+03 -0.22817E-06 0.81005E-06 + 30 -0.2087710204E+03 -0.93592E-08 0.14592E-07 + 40 -0.2087710205E+03 -0.71155E-09 0.70353E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:07:55 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:18:27 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088480745E+03 ( -0.99451E+01/ion) - total orbital energy: 0.2301842165E+02 ( 0.47955E+00/electron) - hartree energy : 0.4519971783E+02 ( 0.94166E+00/electron) - exc-corr energy : -0.5278698330E+02 ( -0.10997E+01/electron) - ion-ion energy : -0.2021367094E+03 ( -0.96256E+01/ion) + total energy : -0.2087710205E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2215019529E+02 ( 0.46146E+00/electron) + hartree energy : 0.4845281228E+02 ( 0.10094E+01/electron) + exc-corr energy : -0.5248472420E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978616066E+03 ( -0.94220E+01/ion) - kinetic (planewave) : 0.1491068902E+03 ( 0.31064E+01/electron) - V_local (planewave) : -0.1441071068E+03 ( -0.30022E+01/electron) - V_nl (planewave) : -0.4123883017E+01 ( -0.85914E-01/electron) - V_Coul (planewave) : 0.9039943567E+02 ( 0.18833E+01/electron) - V_xc. (planewave) : -0.6825691443E+02 ( -0.14220E+01/electron) - Virial Coefficient : -0.8456246950E+00 + kinetic (planewave) : 0.1478659304E+03 ( 0.30805E+01/electron) + V_local (planewave) : -0.1506794340E+03 ( -0.31392E+01/electron) + V_nl (planewave) : -0.4063998280E+01 ( -0.84667E-01/electron) + V_Coul (planewave) : 0.9690562455E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787792735E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502008188E+00 orbital energies: - 0.6153619E+00 ( 16.745eV) - 0.6014468E+00 ( 16.366eV) - 0.5887735E+00 ( 16.021eV) - 0.5593528E+00 ( 15.221eV) - 0.5554665E+00 ( 15.115eV) - 0.5340001E+00 ( 14.531eV) - 0.5276536E+00 ( 14.358eV) - 0.5207340E+00 ( 14.170eV) - 0.4985249E+00 ( 13.566eV) - 0.4926288E+00 ( 13.405eV) - 0.4719794E+00 ( 12.843eV) - 0.4702558E+00 ( 12.796eV) - 0.4611869E+00 ( 12.550eV) - 0.4487009E+00 ( 12.210eV) - 0.4421370E+00 ( 12.031eV) - 0.4372899E+00 ( 11.899eV) - 0.4111544E+00 ( 11.188eV) - 0.4104085E+00 ( 11.168eV) - 0.3932315E+00 ( 10.700eV) - 0.3586062E+00 ( 9.758eV) - 0.3475522E+00 ( 9.457eV) - 0.3411877E+00 ( 9.284eV) - 0.3362117E+00 ( 9.149eV) - 0.3159178E+00 ( 8.597eV) - 0.3082212E+00 ( 8.387eV) - 0.3010048E+00 ( 8.191eV) - 0.2894778E+00 ( 7.877eV) - 0.2756229E+00 ( 7.500eV) - 0.2565857E+00 ( 6.982eV) - 0.2383625E+00 ( 6.486eV) - 0.2168975E+00 ( 5.902eV) - 0.2038305E+00 ( 5.547eV) - 0.1795374E+00 ( 4.886eV) - 0.1759318E+00 ( 4.787eV) - 0.1741011E+00 ( 4.738eV) - 0.1354376E+00 ( 3.685eV) - -0.6781323E-01 ( -1.845eV) - -0.7576329E-01 ( -2.062eV) - -0.1314842E+00 ( -3.578eV) - -0.1395930E+00 ( -3.799eV) - -0.1509219E+00 ( -4.107eV) - -0.1778752E+00 ( -4.840eV) - -0.1804038E+00 ( -4.909eV) - -0.2307635E+00 ( -6.279eV) - -0.2466327E+00 ( -6.711eV) - -0.2852898E+00 ( -7.763eV) - -0.2968915E+00 ( -8.079eV) - -0.4021306E+00 ( -10.943eV) + 0.6475845E+00 ( 17.622eV) + 0.5835253E+00 ( 15.879eV) + 0.5809271E+00 ( 15.808eV) + 0.5692633E+00 ( 15.491eV) + 0.5491424E+00 ( 14.943eV) + 0.5358763E+00 ( 14.582eV) + 0.5199933E+00 ( 14.150eV) + 0.5130974E+00 ( 13.962eV) + 0.5021682E+00 ( 13.665eV) + 0.4856948E+00 ( 13.217eV) + 0.4714972E+00 ( 12.830eV) + 0.4677176E+00 ( 12.727eV) + 0.4583582E+00 ( 12.473eV) + 0.4325784E+00 ( 11.771eV) + 0.4291655E+00 ( 11.678eV) + 0.4136958E+00 ( 11.257eV) + 0.4085360E+00 ( 11.117eV) + 0.3940667E+00 ( 10.723eV) + 0.3842746E+00 ( 10.457eV) + 0.3748347E+00 ( 10.200eV) + 0.3552088E+00 ( 9.666eV) + 0.3395374E+00 ( 9.239eV) + 0.3187211E+00 ( 8.673eV) + 0.3158578E+00 ( 8.595eV) + 0.2949082E+00 ( 8.025eV) + 0.2883650E+00 ( 7.847eV) + 0.2872091E+00 ( 7.815eV) + 0.2589660E+00 ( 7.047eV) + 0.2497471E+00 ( 6.796eV) + 0.2275514E+00 ( 6.192eV) + 0.2039046E+00 ( 5.549eV) + 0.1787101E+00 ( 4.863eV) + 0.1778420E+00 ( 4.839eV) + 0.1398088E+00 ( 3.804eV) + 0.1384690E+00 ( 3.768eV) + 0.8959100E-01 ( 2.438eV) + -0.4678177E-01 ( -1.273eV) + -0.9431233E-01 ( -2.566eV) + -0.1393388E+00 ( -3.792eV) + -0.1433860E+00 ( -3.902eV) + -0.1726565E+00 ( -4.698eV) + -0.1742621E+00 ( -4.742eV) + -0.1844516E+00 ( -5.019eV) + -0.2262282E+00 ( -6.156eV) + -0.2624296E+00 ( -7.141eV) + -0.3050723E+00 ( -8.302eV) + -0.3342812E+00 ( -9.096eV) + -0.4280968E+00 ( -11.649eV) - Total PSPW energy : -0.2088480745E+03 + Total PSPW energy : -0.2087710205E+03 === Spin Contamination === @@ -228084,599 +61734,44 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308394E+01 - main loop : 0.140051E+02 - epilogue : 0.395510E-01 - total : 0.171286E+02 - cputime/step: 0.145887E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.305982E+01 + main loop : 0.126097E+02 + epilogue : 0.365880E-01 + total : 0.157061E+02 + cputime/step: 0.150115E+00 ( 84 evalulations, 37 linesearches) Time spent doing total step - FFTs : 0.120191E+00 0.125199E-02 - dot products : 0.251258E+01 0.261727E-01 - geodesic : 0.260523E+01 0.271378E-01 - ffm_dgemm : 0.516725E+00 0.538255E-02 - fmf_dgemm : 0.202298E+01 0.210727E-01 - m_diagonalize : 0.486856E-01 0.507141E-03 + FFTs : 0.103236E+00 0.122900E-02 + dot products : 0.241376E+01 0.287352E-01 + geodesic : 0.235054E+01 0.279826E-01 + ffm_dgemm : 0.448095E+00 0.533446E-02 + fmf_dgemm : 0.185360E+01 0.220667E-01 + m_diagonalize : 0.430522E-01 0.512526E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340260E+00 0.354437E-02 - local pseudopotentials : 0.620842E-03 0.646710E-05 - non-local pseudopotentials : 0.310858E+01 0.323810E-01 - hartree potentials : 0.125186E-01 0.130403E-03 - ion-ion interaction : 0.147534E+01 0.153681E-01 - structure factors : 0.108050E+00 0.112552E-02 - phase factors : 0.507832E-04 0.528991E-06 - masking and packing : 0.506476E+00 0.527579E-02 - queue fft : 0.449774E+01 0.468515E-01 - queue fft (serial) : 0.244835E+01 0.255036E-01 - queue fft (message passing): 0.170511E+01 0.177616E-01 + exchange correlation : 0.295812E+00 0.352158E-02 + local pseudopotentials : 0.585079E-03 0.696523E-05 + non-local pseudopotentials : 0.314754E+01 0.374707E-01 + hartree potentials : 0.127392E-01 0.151657E-03 + ion-ion interaction : 0.118008E+01 0.140485E-01 + structure factors : 0.969617E-01 0.115431E-02 + phase factors : 0.598431E-04 0.712417E-06 + masking and packing : 0.363987E+00 0.433318E-02 + queue fft : 0.373334E+01 0.444445E-01 + queue fft (serial) : 0.207548E+01 0.247081E-01 + queue fft (message passing): 0.135402E+01 0.161193E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:07:55 2011 <<< - Line search: - step= 0.90 grad=-7.4D-03 hess= 9.7D-02 energy= -208.848074 mode=bracket - new step= 0.04 predicted energy= -208.919940 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:07:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.668 b= 11.246 c= 9.721 - alpha= 86.597 beta= 92.209 gamma= 93.704 - omega= 725.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62555974 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:07:58 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089140583E+03 -0.79914E-04 0.14421E-01 - 20 -0.2089142036E+03 -0.12084E-05 0.43456E-05 - 30 -0.2089142061E+03 -0.25488E-07 0.54668E-07 - 40 -0.2089142061E+03 -0.40309E-09 0.13844E-08 - 50 -0.2089142061E+03 -0.27498E-09 0.10635E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:08:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089142061E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246426583E+02 ( 0.46801E+00/electron) - hartree energy : 0.4522888647E+02 ( 0.94227E+00/electron) - exc-corr energy : -0.5270147053E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015942980E+03 ( -0.95997E+01/ion) - - kinetic (planewave) : 0.1487813599E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445021526E+03 ( -0.30105E+01/electron) - V_nl (planewave) : -0.4126531334E+01 ( -0.85969E-01/electron) - V_Coul (planewave) : 0.9045777293E+02 ( 0.18845E+01/electron) - V_xc. (planewave) : -0.6814618308E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490115574E+00 - - orbital energies: - 0.6069225E+00 ( 16.515eV) - 0.5939967E+00 ( 16.164eV) - 0.5822254E+00 ( 15.843eV) - 0.5538992E+00 ( 15.072eV) - 0.5474661E+00 ( 14.897eV) - 0.5286495E+00 ( 14.385eV) - 0.5201741E+00 ( 14.155eV) - 0.5121758E+00 ( 13.937eV) - 0.4898652E+00 ( 13.330eV) - 0.4832348E+00 ( 13.150eV) - 0.4629881E+00 ( 12.599eV) - 0.4612184E+00 ( 12.550eV) - 0.4548486E+00 ( 12.377eV) - 0.4437216E+00 ( 12.074eV) - 0.4341964E+00 ( 11.815eV) - 0.4323337E+00 ( 11.764eV) - 0.4063696E+00 ( 11.058eV) - 0.4050964E+00 ( 11.023eV) - 0.3874135E+00 ( 10.542eV) - 0.3528702E+00 ( 9.602eV) - 0.3410760E+00 ( 9.281eV) - 0.3361713E+00 ( 9.148eV) - 0.3301912E+00 ( 8.985eV) - 0.3085607E+00 ( 8.396eV) - 0.3011945E+00 ( 8.196eV) - 0.2972273E+00 ( 8.088eV) - 0.2840403E+00 ( 7.729eV) - 0.2722927E+00 ( 7.410eV) - 0.2522638E+00 ( 6.865eV) - 0.2332643E+00 ( 6.347eV) - 0.2106891E+00 ( 5.733eV) - 0.2021613E+00 ( 5.501eV) - 0.1748514E+00 ( 4.758eV) - 0.1715241E+00 ( 4.667eV) - 0.1687593E+00 ( 4.592eV) - 0.1309620E+00 ( 3.564eV) - -0.7393963E-01 ( -2.012eV) - -0.8331089E-01 ( -2.267eV) - -0.1368947E+00 ( -3.725eV) - -0.1463832E+00 ( -3.983eV) - -0.1592705E+00 ( -4.334eV) - -0.1836515E+00 ( -4.997eV) - -0.1852222E+00 ( -5.040eV) - -0.2337574E+00 ( -6.361eV) - -0.2508904E+00 ( -6.827eV) - -0.2861964E+00 ( -7.788eV) - -0.2993763E+00 ( -8.147eV) - -0.4038692E+00 ( -10.990eV) - - Total PSPW energy : -0.2089142061E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306960E+01 - main loop : 0.140911E+02 - epilogue : 0.397999E-01 - total : 0.172005E+02 - cputime/step: 0.148328E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118813E+00 0.125066E-02 - dot products : 0.252447E+01 0.265734E-01 - geodesic : 0.257524E+01 0.271078E-01 - ffm_dgemm : 0.521113E+00 0.548540E-02 - fmf_dgemm : 0.203006E+01 0.213690E-01 - m_diagonalize : 0.487189E-01 0.512831E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336805E+00 0.354531E-02 - local pseudopotentials : 0.620842E-03 0.653518E-05 - non-local pseudopotentials : 0.323938E+01 0.340988E-01 - hartree potentials : 0.124428E-01 0.130977E-03 - ion-ion interaction : 0.147707E+01 0.155481E-01 - structure factors : 0.109052E+00 0.114791E-02 - phase factors : 0.519753E-04 0.547108E-06 - masking and packing : 0.502695E+00 0.529153E-02 - queue fft : 0.448597E+01 0.472207E-01 - queue fft (serial) : 0.244077E+01 0.256923E-01 - queue fft (message passing): 0.169318E+01 0.178229E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:08:12 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:08:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.670 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.210 gamma= 93.701 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62570037 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:08:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089198691E+03 -0.17086E-06 0.22523E-04 - 20 -0.2089198694E+03 -0.22737E-08 0.85560E-08 - 30 -0.2089198694E+03 -0.64043E-09 0.39327E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:08:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089198694E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244608787E+02 ( 0.46763E+00/electron) - hartree energy : 0.4523392954E+02 ( 0.94237E+00/electron) - exc-corr energy : -0.5269936554E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015761496E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1487815581E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445259245E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4133917494E+01 ( -0.86123E-01/electron) - V_Coul (planewave) : 0.9046785908E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814348736E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8491339374E+00 - - orbital energies: - 0.6066645E+00 ( 16.508eV) - 0.5937971E+00 ( 16.158eV) - 0.5820005E+00 ( 15.837eV) - 0.5537634E+00 ( 15.069eV) - 0.5471984E+00 ( 14.890eV) - 0.5284924E+00 ( 14.381eV) - 0.5200062E+00 ( 14.150eV) - 0.5118602E+00 ( 13.929eV) - 0.4894544E+00 ( 13.319eV) - 0.4828750E+00 ( 13.140eV) - 0.4626798E+00 ( 12.590eV) - 0.4608328E+00 ( 12.540eV) - 0.4544413E+00 ( 12.366eV) - 0.4434499E+00 ( 12.067eV) - 0.4340475E+00 ( 11.811eV) - 0.4320749E+00 ( 11.757eV) - 0.4062443E+00 ( 11.055eV) - 0.4048493E+00 ( 11.017eV) - 0.3871458E+00 ( 10.535eV) - 0.3526593E+00 ( 9.596eV) - 0.3408928E+00 ( 9.276eV) - 0.3360623E+00 ( 9.145eV) - 0.3300945E+00 ( 8.982eV) - 0.3083578E+00 ( 8.391eV) - 0.3009745E+00 ( 8.190eV) - 0.2970331E+00 ( 8.083eV) - 0.2838124E+00 ( 7.723eV) - 0.2722001E+00 ( 7.407eV) - 0.2520780E+00 ( 6.859eV) - 0.2330547E+00 ( 6.342eV) - 0.2104827E+00 ( 5.728eV) - 0.2021083E+00 ( 5.500eV) - 0.1747490E+00 ( 4.755eV) - 0.1714117E+00 ( 4.664eV) - 0.1685978E+00 ( 4.588eV) - 0.1308370E+00 ( 3.560eV) - -0.7414949E-01 ( -2.018eV) - -0.8353449E-01 ( -2.273eV) - -0.1370477E+00 ( -3.729eV) - -0.1465325E+00 ( -3.987eV) - -0.1594831E+00 ( -4.340eV) - -0.1838032E+00 ( -5.002eV) - -0.1853474E+00 ( -5.044eV) - -0.2338557E+00 ( -6.364eV) - -0.2510104E+00 ( -6.830eV) - -0.2861984E+00 ( -7.788eV) - -0.2993999E+00 ( -8.147eV) - -0.4038775E+00 ( -10.990eV) - - Total PSPW energy : -0.2089198694E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306710E+01 - main loop : 0.812008E+01 - epilogue : 0.402238E-01 - total : 0.112274E+02 - cputime/step: 0.150372E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.688884E-01 0.127571E-02 - dot products : 0.141048E+01 0.261200E-01 - geodesic : 0.144251E+01 0.267131E-01 - ffm_dgemm : 0.296487E+00 0.549050E-02 - fmf_dgemm : 0.118210E+01 0.218908E-01 - m_diagonalize : 0.276966E-01 0.512900E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191681E+00 0.354966E-02 - local pseudopotentials : 0.900030E-03 0.166672E-04 - non-local pseudopotentials : 0.186939E+01 0.346183E-01 - hartree potentials : 0.701737E-02 0.129951E-03 - ion-ion interaction : 0.885806E+00 0.164038E-01 - structure factors : 0.641887E-01 0.118868E-02 - phase factors : 0.531673E-04 0.984580E-06 - masking and packing : 0.294014E+00 0.544470E-02 - queue fft : 0.257372E+01 0.476615E-01 - queue fft (serial) : 0.138527E+01 0.256531E-01 - queue fft (message passing): 0.986082E+00 0.182608E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:08:23 2011 <<< -warning: line search wanted E= -208.919940 found E= -208.914206 Backtracked to alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 08:18:27 2011 <<< +warning: line search wanted E= -208.774061 found E= -208.769502 Backtracked to alpha= 0.03 -------- - Step 167 + Step 50 -------- @@ -228687,45 +61782,45 @@ warning: line search wanted E= -208.919940 found E= -208.914206 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14340118 5.12766242 3.38628754 - 2 Si 14.0000 3.98161079 6.27378890 6.98172449 - 3 Si 14.0000 1.03853514 10.10251236 4.23463266 - 4 Si 14.0000 4.08647683 1.29893895 6.13337937 + 1 Si 14.0000 1.06719693 5.22466255 3.12912604 + 2 Si 14.0000 4.15575382 5.59933490 7.18146304 + 3 Si 14.0000 1.32880674 9.66131140 4.16312927 + 4 Si 14.0000 3.89414401 1.16268606 6.14745981 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68455402 8.26664505 8.85135708 - 7 Mg 12.0000 4.44045795 3.13480627 1.51665495 - 8 O 8.0000 0.43817015 8.52440383 1.82016292 - 9 O 8.0000 4.68684182 2.87704749 8.54784911 - 10 O 8.0000 3.42939477 7.02116063 4.01424824 - 11 O 8.0000 1.69561720 4.38029068 6.35376380 - 12 O 8.0000 1.57176316 4.62240976 0.55605939 - 13 O 8.0000 3.55324881 6.77904155 9.81195264 - 14 O 8.0000 1.75520236 1.48072482 2.49570118 - 15 O 8.0000 3.36980961 9.92072650 7.87231086 - 16 O 8.0000 4.42719482 10.78147572 3.79771727 - 17 O 8.0000 0.69781715 0.61997560 6.57029477 - 18 O 8.0000 -0.01495879 7.71538680 5.77351455 - 19 O 8.0000 5.13997076 3.68606452 4.59449748 - 20 H 1.0000 4.72709039 7.46437573 2.46872842 - 21 H 1.0000 0.39792158 3.93707559 7.89928361 + 6 Mg 12.0000 0.74290197 7.64367000 8.78993008 + 7 Mg 12.0000 4.48004878 3.18032746 1.52065900 + 8 O 8.0000 0.70068201 8.24246096 1.66044032 + 9 O 8.0000 4.52226873 2.58153650 8.65014876 + 10 O 8.0000 3.65321791 6.68780921 3.84748848 + 11 O 8.0000 1.56973284 4.13618825 6.46310060 + 12 O 8.0000 1.69643444 4.48860111 0.23278065 + 13 O 8.0000 3.52651631 6.33539635 10.07780842 + 14 O 8.0000 1.42191314 1.44276020 2.68929047 + 15 O 8.0000 3.80103761 9.38123726 7.62129860 + 16 O 8.0000 4.46246168 10.47547395 3.50250491 + 17 O 8.0000 0.76048907 0.34852351 6.80808417 + 18 O 8.0000 0.05233922 7.28858251 5.58206015 + 19 O 8.0000 5.17061153 3.53541495 4.72852893 + 20 H 1.0000 4.68314664 8.23590690 3.99511379 + 21 H 1.0000 0.53980411 2.58809055 6.31547528 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.634 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - a= 6.670 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.210 gamma= 93.701 - omega= 726.0 + a1=< 6.636 -0.077 0.286 > + a2=< -0.031 10.985 -0.008 > + a3=< -1.382 -0.084 10.033 > + a= 6.642 b= 10.985 c= 10.128 + alpha= 90.495 beta= 95.365 gamma= 90.826 + omega= 735.6 reciprocal lattice vectors in a.u. - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.623 > Atomic Mass ----------- @@ -228764,7 +61859,7 @@ warning: line search wanted E= -208.919940 found E= -208.914206 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:08:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:18:27 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -228824,2454 +61919,20 @@ warning: line search wanted E= -208.919940 found E= -208.914206 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.634 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.670 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.210 gamma= 93.701 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62570037 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:08:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089198694E+03 -0.25440E-09 0.23837E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:08:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089198694E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244608828E+02 ( 0.46763E+00/electron) - hartree energy : 0.4523392998E+02 ( 0.94237E+00/electron) - exc-corr energy : -0.5269936568E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015761496E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1487815594E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445259263E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4133917159E+01 ( -0.86123E-01/electron) - V_Coul (planewave) : 0.9046785996E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814348753E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8491339358E+00 - - orbital energies: - 0.6066645E+00 ( 16.508eV) - 0.5937971E+00 ( 16.158eV) - 0.5820005E+00 ( 15.837eV) - 0.5537634E+00 ( 15.069eV) - 0.5471984E+00 ( 14.890eV) - 0.5284924E+00 ( 14.381eV) - 0.5200062E+00 ( 14.150eV) - 0.5118602E+00 ( 13.929eV) - 0.4894544E+00 ( 13.319eV) - 0.4828750E+00 ( 13.140eV) - 0.4626798E+00 ( 12.590eV) - 0.4608328E+00 ( 12.540eV) - 0.4544413E+00 ( 12.366eV) - 0.4434499E+00 ( 12.067eV) - 0.4340475E+00 ( 11.811eV) - 0.4320749E+00 ( 11.757eV) - 0.4062443E+00 ( 11.055eV) - 0.4048493E+00 ( 11.017eV) - 0.3871458E+00 ( 10.535eV) - 0.3526593E+00 ( 9.596eV) - 0.3408928E+00 ( 9.276eV) - 0.3360624E+00 ( 9.145eV) - 0.3300945E+00 ( 8.982eV) - 0.3083578E+00 ( 8.391eV) - 0.3009745E+00 ( 8.190eV) - 0.2970331E+00 ( 8.083eV) - 0.2838124E+00 ( 7.723eV) - 0.2722001E+00 ( 7.407eV) - 0.2520780E+00 ( 6.859eV) - 0.2330547E+00 ( 6.342eV) - 0.2104827E+00 ( 5.728eV) - 0.2021083E+00 ( 5.500eV) - 0.1747490E+00 ( 4.755eV) - 0.1714117E+00 ( 4.664eV) - 0.1685978E+00 ( 4.588eV) - 0.1308370E+00 ( 3.560eV) - -0.7414948E-01 ( -2.018eV) - -0.8353448E-01 ( -2.273eV) - -0.1370477E+00 ( -3.729eV) - -0.1465325E+00 ( -3.987eV) - -0.1594831E+00 ( -4.340eV) - -0.1838032E+00 ( -5.002eV) - -0.1853474E+00 ( -5.044eV) - -0.2338557E+00 ( -6.364eV) - -0.2510104E+00 ( -6.830eV) - -0.2861984E+00 ( -7.788eV) - -0.2993999E+00 ( -8.147eV) - -0.4038775E+00 ( -10.990eV) - - Total PSPW energy : -0.2089198694E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00324 0.00406 -0.00160 ) - 2 Si ( -0.00324 -0.00406 0.00160 ) - 3 Si ( 0.00494 0.00430 0.00147 ) - 4 Si ( -0.00494 -0.00430 -0.00147 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00169 0.00061 -0.00029 ) - 7 Mg ( 0.00169 -0.00061 0.00029 ) - 8 O ( 0.01159 -0.00368 -0.02005 ) - 9 O ( -0.01159 0.00368 0.02005 ) - 10 O ( 0.00312 0.01987 0.02699 ) - 11 O ( -0.00312 -0.01987 -0.02699 ) - 12 O ( -0.01232 0.00131 0.02839 ) - 13 O ( 0.01232 -0.00131 -0.02839 ) - 14 O ( -0.01495 -0.00621 0.00533 ) - 15 O ( 0.01495 0.00621 -0.00533 ) - 16 O ( -0.01866 0.01206 0.01970 ) - 17 O ( 0.01866 -0.01206 -0.01970 ) - 18 O ( 0.00172 -0.00585 0.00684 ) - 19 O ( -0.00172 0.00585 -0.00684 ) - 20 H ( 0.00209 0.00018 0.00106 ) - 21 H ( -0.00209 -0.00018 -0.00106 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.892429E-01 - |F|/nion = 0.424966E-02 - max|Fatom|= 0.336613E-01 ( 1.731eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03359 0.01595 -0.01375 ) - ( 0.02471 0.03354 -0.00575 ) - ( -0.01534 -0.00388 0.00678 ) - =================================================== - |S| = 0.60310E-01 - pressure = 0.246E-01 au - = 0.725E+01 Mbar - = 0.725E+03 GPa - = 0.715E+07 atm - - - dE/da = 0.03087 - dE/db = 0.03316 - dE/dc = 0.00824 - dE/dalpha = 0.06503 - dE/dbeta = 0.12527 - dE/dgamma = -0.17979 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224694E+00 - main loop : 0.552347E+01 - epilogue : 0.399621E-01 - total : 0.578813E+01 - cputime/step: 0.138087E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.354409E-01 0.886023E-02 - dot products : 0.314297E+00 0.785743E-01 - geodesic : 0.454428E-01 0.113607E-01 - ffm_dgemm : 0.142519E-01 0.356299E-02 - fmf_dgemm : 0.427792E-01 0.106948E-01 - m_diagonalize : 0.241399E-02 0.603497E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142050E-01 0.355124E-02 - local pseudopotentials : 0.507927E-02 0.126982E-02 - non-local pseudopotentials : 0.509844E+00 0.127461E+00 - hartree potentials : 0.588179E-03 0.147045E-03 - ion-ion interaction : 0.123872E+01 0.309680E+00 - structure factors : 0.318315E-01 0.795788E-02 - phase factors : 0.619888E-04 0.154972E-04 - masking and packing : 0.497663E-01 0.124416E-01 - queue fft : 0.191905E+00 0.479762E-01 - queue fft (serial) : 0.104083E+00 0.260206E-01 - queue fft (message passing): 0.730011E-01 0.182503E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:08:29 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 167 -208.91986941 -7.0D-05 0.28956 0.10226 0.00008 0.00060 11869.0 - ok ok - - Forcing step in negative mode 1 eval=-2.5D+02 grad=-9.5D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.5D+02 grad= 4.3D-01 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.9D+00 grad= 3.4D-02 step=-9.0D-03 - Limiting step in negative mode 4 eval=-2.9D-02 grad= 3.5D-02 step=-9.0D-02 - Restricting overall step due to large component. alpha= 0.93 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:08:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99903344605104 48.00000000000000 9.6655394896316693E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.551 -0.301 0.635 > - a2=< -0.246 11.235 0.113 > - a3=< -1.260 0.457 9.618 > - reciprocal: b1=< 0.948 0.020 0.123 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.063 -0.008 0.645 > - lattice: a= 6.588 b= 11.238 c= 9.710 - alpha= 86.566 beta= 92.040 gamma= 93.810 - omega= 715.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1644 waves 1644 per task) - ewald summation: cut radius= 2.10 and 8 - madelung= 1.61890535 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:08:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088410287E+03 -0.10930E-03 0.20824E-01 - 20 -0.2088412272E+03 -0.16645E-05 0.56734E-05 - 30 -0.2088412305E+03 -0.32826E-07 0.71083E-07 - 40 -0.2088412306E+03 -0.49761E-09 0.17182E-08 - 50 -0.2088412306E+03 -0.32524E-09 0.12898E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:08:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088412306E+03 ( -0.99448E+01/ion) - total orbital energy: 0.2322457280E+02 ( 0.48385E+00/electron) - hartree energy : 0.4518477084E+02 ( 0.94135E+00/electron) - exc-corr energy : -0.5282279843E+02 ( -0.11005E+01/electron) - ion-ion energy : -0.2023615327E+03 ( -0.96363E+01/ion) - - kinetic (planewave) : 0.1492730483E+03 ( 0.31099E+01/electron) - V_local (planewave) : -0.1439707931E+03 ( -0.29994E+01/electron) - V_nl (planewave) : -0.4143925421E+01 ( -0.86332E-01/electron) - V_Coul (planewave) : 0.9036954168E+02 ( 0.18827E+01/electron) - V_xc. (planewave) : -0.6830329866E+02 ( -0.14230E+01/electron) - Virial Coefficient : -0.8444154985E+00 - - orbital energies: - 0.6189374E+00 ( 16.842eV) - 0.6047128E+00 ( 16.455eV) - 0.5913336E+00 ( 16.091eV) - 0.5615609E+00 ( 15.281eV) - 0.5586558E+00 ( 15.202eV) - 0.5361212E+00 ( 14.589eV) - 0.5298696E+00 ( 14.419eV) - 0.5229396E+00 ( 14.230eV) - 0.5006747E+00 ( 13.624eV) - 0.4953044E+00 ( 13.478eV) - 0.4756587E+00 ( 12.943eV) - 0.4737913E+00 ( 12.893eV) - 0.4631077E+00 ( 12.602eV) - 0.4513124E+00 ( 12.281eV) - 0.4445380E+00 ( 12.097eV) - 0.4394422E+00 ( 11.958eV) - 0.4131436E+00 ( 11.242eV) - 0.4120307E+00 ( 11.212eV) - 0.3947648E+00 ( 10.742eV) - 0.3603269E+00 ( 9.805eV) - 0.3504208E+00 ( 9.536eV) - 0.3429188E+00 ( 9.331eV) - 0.3387425E+00 ( 9.218eV) - 0.3176297E+00 ( 8.643eV) - 0.3108115E+00 ( 8.458eV) - 0.3024862E+00 ( 8.231eV) - 0.2914000E+00 ( 7.929eV) - 0.2770596E+00 ( 7.539eV) - 0.2579754E+00 ( 7.020eV) - 0.2400223E+00 ( 6.531eV) - 0.2191107E+00 ( 5.962eV) - 0.2047553E+00 ( 5.572eV) - 0.1808573E+00 ( 4.921eV) - 0.1783267E+00 ( 4.853eV) - 0.1763238E+00 ( 4.798eV) - 0.1376294E+00 ( 3.745eV) - -0.6457586E-01 ( -1.757eV) - -0.7267269E-01 ( -1.978eV) - -0.1286054E+00 ( -3.500eV) - -0.1368516E+00 ( -3.724eV) - -0.1478291E+00 ( -4.023eV) - -0.1759977E+00 ( -4.789eV) - -0.1787893E+00 ( -4.865eV) - -0.2291729E+00 ( -6.236eV) - -0.2454868E+00 ( -6.680eV) - -0.2847857E+00 ( -7.749eV) - -0.2960263E+00 ( -8.055eV) - -0.4016165E+00 ( -10.929eV) - - Total PSPW energy : -0.2088412306E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308428E+01 - main loop : 0.143268E+02 - epilogue : 0.401621E-01 - total : 0.174513E+02 - cputime/step: 0.144715E+00 ( 99 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.124458E+00 0.125715E-02 - dot products : 0.258345E+01 0.260955E-01 - geodesic : 0.264496E+01 0.267168E-01 - ffm_dgemm : 0.522975E+00 0.528258E-02 - fmf_dgemm : 0.205088E+01 0.207159E-01 - m_diagonalize : 0.485353E-01 0.490256E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350633E+00 0.354174E-02 - local pseudopotentials : 0.602007E-03 0.608088E-05 - non-local pseudopotentials : 0.318992E+01 0.322214E-01 - hartree potentials : 0.122428E-01 0.123665E-03 - ion-ion interaction : 0.147472E+01 0.148961E-01 - structure factors : 0.107455E+00 0.108541E-02 - phase factors : 0.469685E-04 0.474429E-06 - masking and packing : 0.523675E+00 0.528965E-02 - queue fft : 0.465861E+01 0.470567E-01 - queue fft (serial) : 0.252487E+01 0.255037E-01 - queue fft (message passing): 0.176269E+01 0.178049E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:08:46 2011 <<< - Line search: - step= 0.93 grad=-8.8D-03 hess= 1.0D-01 energy= -208.841231 mode=bracket - new step= 0.04 predicted energy= -208.920061 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:08:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.666 b= 11.246 c= 9.721 - alpha= 86.597 beta= 92.202 gamma= 93.706 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62538754 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:08:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068086E+03 -0.10759E-03 0.18828E-01 - 20 -0.2089070027E+03 -0.16751E-05 0.56423E-05 - 30 -0.2089070062E+03 -0.36200E-07 0.78325E-07 - 40 -0.2089070063E+03 -0.55101E-09 0.19321E-08 - 50 -0.2089070063E+03 -0.36164E-09 0.14634E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:09:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089070063E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2248289745E+02 ( 0.46839E+00/electron) - hartree energy : 0.4522165956E+02 ( 0.94212E+00/electron) - exc-corr energy : -0.5270305074E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016133702E+03 ( -0.96006E+01/ion) - - kinetic (planewave) : 0.1487770604E+03 ( 0.30995E+01/electron) - V_local (planewave) : -0.1444711916E+03 ( -0.30098E+01/electron) - V_nl (planewave) : -0.4118113633E+01 ( -0.85794E-01/electron) - V_Coul (planewave) : 0.9044331912E+02 ( 0.18842E+01/electron) - V_xc. (planewave) : -0.6814817680E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488819621E+00 - - orbital energies: - 0.6074418E+00 ( 16.529eV) - 0.5943735E+00 ( 16.174eV) - 0.5825766E+00 ( 15.853eV) - 0.5541822E+00 ( 15.080eV) - 0.5478541E+00 ( 14.908eV) - 0.5291800E+00 ( 14.400eV) - 0.5205008E+00 ( 14.164eV) - 0.5123522E+00 ( 13.942eV) - 0.4899934E+00 ( 13.334eV) - 0.4834423E+00 ( 13.155eV) - 0.4632977E+00 ( 12.607eV) - 0.4616327E+00 ( 12.562eV) - 0.4548816E+00 ( 12.378eV) - 0.4437796E+00 ( 12.076eV) - 0.4344207E+00 ( 11.821eV) - 0.4324777E+00 ( 11.768eV) - 0.4064970E+00 ( 11.061eV) - 0.4052667E+00 ( 11.028eV) - 0.3875688E+00 ( 10.546eV) - 0.3529594E+00 ( 9.605eV) - 0.3413020E+00 ( 9.287eV) - 0.3363312E+00 ( 9.152eV) - 0.3303872E+00 ( 8.990eV) - 0.3088515E+00 ( 8.404eV) - 0.3014779E+00 ( 8.204eV) - 0.2974885E+00 ( 8.095eV) - 0.2842127E+00 ( 7.734eV) - 0.2724805E+00 ( 7.415eV) - 0.2524214E+00 ( 6.869eV) - 0.2333500E+00 ( 6.350eV) - 0.2108970E+00 ( 5.739eV) - 0.2022718E+00 ( 5.504eV) - 0.1749835E+00 ( 4.762eV) - 0.1716660E+00 ( 4.671eV) - 0.1689740E+00 ( 4.598eV) - 0.1311064E+00 ( 3.568eV) - -0.7379585E-01 ( -2.008eV) - -0.8316583E-01 ( -2.263eV) - -0.1367756E+00 ( -3.722eV) - -0.1462197E+00 ( -3.979eV) - -0.1590935E+00 ( -4.329eV) - -0.1834699E+00 ( -4.993eV) - -0.1850969E+00 ( -5.037eV) - -0.2336969E+00 ( -6.359eV) - -0.2507908E+00 ( -6.824eV) - -0.2862055E+00 ( -7.788eV) - -0.2993120E+00 ( -8.145eV) - -0.4038095E+00 ( -10.988eV) - - Total PSPW energy : -0.2089070063E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307331E+01 - main loop : 0.144055E+02 - epilogue : 0.397170E-01 - total : 0.175185E+02 - cputime/step: 0.151637E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119188E+00 0.125461E-02 - dot products : 0.258328E+01 0.271924E-01 - geodesic : 0.276551E+01 0.291107E-01 - ffm_dgemm : 0.525181E+00 0.552822E-02 - fmf_dgemm : 0.209714E+01 0.220752E-01 - m_diagonalize : 0.485044E-01 0.510572E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336922E+00 0.354654E-02 - local pseudopotentials : 0.787973E-03 0.829446E-05 - non-local pseudopotentials : 0.330522E+01 0.347917E-01 - hartree potentials : 0.122652E-01 0.129107E-03 - ion-ion interaction : 0.147626E+01 0.155395E-01 - structure factors : 0.107878E+00 0.113556E-02 - phase factors : 0.510216E-04 0.537069E-06 - masking and packing : 0.502556E+00 0.529006E-02 - queue fft : 0.453174E+01 0.477025E-01 - queue fft (serial) : 0.245788E+01 0.258724E-01 - queue fft (message passing): 0.172337E+01 0.181407E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:09:04 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:09:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.208 gamma= 93.702 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562222 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:09:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181482E+03 -0.41287E-06 0.42898E-04 - 20 -0.2089181490E+03 -0.54732E-08 0.22645E-07 - 30 -0.2089181490E+03 -0.75764E-09 0.14023E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:09:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181490E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245499949E+02 ( 0.46781E+00/electron) - hartree energy : 0.4523217046E+02 ( 0.94234E+00/electron) - exc-corr energy : -0.5270060969E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015854578E+03 ( -0.95993E+01/ion) - - kinetic (planewave) : 0.1487836042E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445166122E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4131244027E+01 ( -0.86068E-01/electron) - V_Coul (planewave) : 0.9046434092E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814508946E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490761156E+00 - - orbital energies: - 0.6067789E+00 ( 16.511eV) - 0.5938989E+00 ( 16.161eV) - 0.5821525E+00 ( 15.841eV) - 0.5538649E+00 ( 15.072eV) - 0.5473573E+00 ( 14.894eV) - 0.5285682E+00 ( 14.383eV) - 0.5201248E+00 ( 14.153eV) - 0.5119739E+00 ( 13.932eV) - 0.4895500E+00 ( 13.321eV) - 0.4830468E+00 ( 13.144eV) - 0.4628206E+00 ( 12.594eV) - 0.4611074E+00 ( 12.547eV) - 0.4545586E+00 ( 12.369eV) - 0.4435107E+00 ( 12.069eV) - 0.4341588E+00 ( 11.814eV) - 0.4321618E+00 ( 11.760eV) - 0.4063143E+00 ( 11.056eV) - 0.4050581E+00 ( 11.022eV) - 0.3872370E+00 ( 10.537eV) - 0.3527592E+00 ( 9.599eV) - 0.3409788E+00 ( 9.279eV) - 0.3361276E+00 ( 9.147eV) - 0.3301873E+00 ( 8.985eV) - 0.3084738E+00 ( 8.394eV) - 0.3010533E+00 ( 8.192eV) - 0.2971321E+00 ( 8.085eV) - 0.2838954E+00 ( 7.725eV) - 0.2722517E+00 ( 7.408eV) - 0.2521257E+00 ( 6.861eV) - 0.2331346E+00 ( 6.344eV) - 0.2105544E+00 ( 5.730eV) - 0.2021272E+00 ( 5.500eV) - 0.1747999E+00 ( 4.757eV) - 0.1714961E+00 ( 4.667eV) - 0.1686905E+00 ( 4.590eV) - 0.1309000E+00 ( 3.562eV) - -0.7403856E-01 ( -2.015eV) - -0.8340921E-01 ( -2.270eV) - -0.1369678E+00 ( -3.727eV) - -0.1464342E+00 ( -3.985eV) - -0.1593645E+00 ( -4.337eV) - -0.1837308E+00 ( -5.000eV) - -0.1852796E+00 ( -5.042eV) - -0.2338129E+00 ( -6.362eV) - -0.2509637E+00 ( -6.829eV) - -0.2861907E+00 ( -7.788eV) - -0.2993748E+00 ( -8.146eV) - -0.4038645E+00 ( -10.990eV) - - Total PSPW energy : -0.2089181490E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307075E+01 - main loop : 0.850747E+01 - epilogue : 0.408421E-01 - total : 0.116191E+02 - cputime/step: 0.151919E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.722957E-01 0.129099E-02 - dot products : 0.153249E+01 0.273660E-01 - geodesic : 0.163229E+01 0.291480E-01 - ffm_dgemm : 0.320552E+00 0.572414E-02 - fmf_dgemm : 0.124580E+01 0.222465E-01 - m_diagonalize : 0.300982E-01 0.537468E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198661E+00 0.354751E-02 - local pseudopotentials : 0.957966E-03 0.171065E-04 - non-local pseudopotentials : 0.190036E+01 0.339351E-01 - hartree potentials : 0.751281E-02 0.134157E-03 - ion-ion interaction : 0.886071E+00 0.158227E-01 - structure factors : 0.645082E-01 0.115193E-02 - phase factors : 0.500679E-04 0.894070E-06 - masking and packing : 0.304293E+00 0.543380E-02 - queue fft : 0.267544E+01 0.477756E-01 - queue fft (serial) : 0.144083E+01 0.257292E-01 - queue fft (message passing): 0.102332E+01 0.182736E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:09:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:09:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.635 -0.295 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.671 b= 11.246 c= 9.721 - alpha= 86.599 beta= 92.212 gamma= 93.700 - omega= 726.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62577849 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:09:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089197727E+03 -0.98487E-07 0.12822E-04 - 20 -0.2089197729E+03 -0.15498E-08 0.44464E-08 - 30 -0.2089197729E+03 -0.71427E-09 0.15377E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:09:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089197729E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2243719779E+02 ( 0.46744E+00/electron) - hartree energy : 0.4523376760E+02 ( 0.94237E+00/electron) - exc-corr energy : -0.5269774171E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015668393E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1487732781E+03 ( 0.30994E+01/electron) - V_local (planewave) : -0.1445300344E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4132203166E+01 ( -0.86088E-01/electron) - V_Coul (planewave) : 0.9046753521E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814137793E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8491852967E+00 - - orbital energies: - 0.6065311E+00 ( 16.505eV) - 0.5936838E+00 ( 16.155eV) - 0.5818982E+00 ( 15.834eV) - 0.5536763E+00 ( 15.066eV) - 0.5470756E+00 ( 14.887eV) - 0.5284119E+00 ( 14.379eV) - 0.5198879E+00 ( 14.147eV) - 0.5117338E+00 ( 13.925eV) - 0.4893332E+00 ( 13.316eV) - 0.4827363E+00 ( 13.136eV) - 0.4625444E+00 ( 12.587eV) - 0.4606974E+00 ( 12.536eV) - 0.4543459E+00 ( 12.363eV) - 0.4433796E+00 ( 12.065eV) - 0.4339197E+00 ( 11.808eV) - 0.4319945E+00 ( 11.755eV) - 0.4061803E+00 ( 11.053eV) - 0.4047532E+00 ( 11.014eV) - 0.3870581E+00 ( 10.532eV) - 0.3525702E+00 ( 9.594eV) - 0.3407908E+00 ( 9.273eV) - 0.3359868E+00 ( 9.143eV) - 0.3299910E+00 ( 8.980eV) - 0.3082527E+00 ( 8.388eV) - 0.3008703E+00 ( 8.187eV) - 0.2969709E+00 ( 8.081eV) - 0.2837260E+00 ( 7.721eV) - 0.2721451E+00 ( 7.406eV) - 0.2520100E+00 ( 6.858eV) - 0.2329727E+00 ( 6.340eV) - 0.2103873E+00 ( 5.725eV) - 0.2020816E+00 ( 5.499eV) - 0.1746794E+00 ( 4.753eV) - 0.1713445E+00 ( 4.663eV) - 0.1685009E+00 ( 4.585eV) - 0.1307662E+00 ( 3.558eV) - -0.7426971E-01 ( -2.021eV) - -0.8367025E-01 ( -2.277eV) - -0.1371516E+00 ( -3.732eV) - -0.1466537E+00 ( -3.991eV) - -0.1596258E+00 ( -4.344eV) - -0.1839014E+00 ( -5.004eV) - -0.1854351E+00 ( -5.046eV) - -0.2339173E+00 ( -6.365eV) - -0.2510820E+00 ( -6.832eV) - -0.2862244E+00 ( -7.789eV) - -0.2994472E+00 ( -8.148eV) - -0.4039104E+00 ( -10.991eV) - - Total PSPW energy : -0.2089197729E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306587E+01 - main loop : 0.772507E+01 - epilogue : 0.399630E-01 - total : 0.108309E+02 - cputime/step: 0.154501E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.642056E-01 0.128411E-02 - dot products : 0.135678E+01 0.271356E-01 - geodesic : 0.143422E+01 0.286845E-01 - ffm_dgemm : 0.283295E+00 0.566591E-02 - fmf_dgemm : 0.111852E+01 0.223703E-01 - m_diagonalize : 0.265102E-01 0.530205E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177317E+00 0.354634E-02 - local pseudopotentials : 0.898123E-03 0.179625E-04 - non-local pseudopotentials : 0.174952E+01 0.349903E-01 - hartree potentials : 0.645733E-02 0.129147E-03 - ion-ion interaction : 0.887097E+00 0.177419E-01 - structure factors : 0.623913E-01 0.124783E-02 - phase factors : 0.519753E-04 0.103951E-05 - masking and packing : 0.273150E+00 0.546300E-02 - queue fft : 0.238256E+01 0.476512E-01 - queue fft (serial) : 0.128126E+01 0.256252E-01 - queue fft (message passing): 0.914324E+00 0.182865E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:09:26 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:09:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995412576683 47.99999999999999 4.5874233173037737E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.208 gamma= 93.702 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562222 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:09:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181512E+03 -0.72132E-07 0.11137E-04 - 20 -0.2089181514E+03 -0.10287E-08 0.32198E-08 - 30 -0.2089181514E+03 -0.67227E-09 0.31970E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:09:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181514E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245503945E+02 ( 0.46781E+00/electron) - hartree energy : 0.4523180960E+02 ( 0.94233E+00/electron) - exc-corr energy : -0.5270060643E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015858584E+03 ( -0.95993E+01/ion) - - kinetic (planewave) : 0.1487835870E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445158506E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4131232532E+01 ( -0.86067E-01/electron) - V_Coul (planewave) : 0.9046361921E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814508363E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490758295E+00 - - orbital energies: - 0.6067772E+00 ( 16.511eV) - 0.5939004E+00 ( 16.161eV) - 0.5821542E+00 ( 15.841eV) - 0.5538699E+00 ( 15.072eV) - 0.5473569E+00 ( 14.894eV) - 0.5285707E+00 ( 14.383eV) - 0.5201238E+00 ( 14.153eV) - 0.5119754E+00 ( 13.932eV) - 0.4895492E+00 ( 13.321eV) - 0.4830463E+00 ( 13.144eV) - 0.4628185E+00 ( 12.594eV) - 0.4611046E+00 ( 12.547eV) - 0.4545588E+00 ( 12.369eV) - 0.4435085E+00 ( 12.069eV) - 0.4341560E+00 ( 11.814eV) - 0.4321627E+00 ( 11.760eV) - 0.4063158E+00 ( 11.057eV) - 0.4050583E+00 ( 11.022eV) - 0.3872339E+00 ( 10.537eV) - 0.3527581E+00 ( 9.599eV) - 0.3409784E+00 ( 9.279eV) - 0.3361273E+00 ( 9.147eV) - 0.3301890E+00 ( 8.985eV) - 0.3084724E+00 ( 8.394eV) - 0.3010502E+00 ( 8.192eV) - 0.2971308E+00 ( 8.085eV) - 0.2838982E+00 ( 7.725eV) - 0.2722530E+00 ( 7.408eV) - 0.2521284E+00 ( 6.861eV) - 0.2331324E+00 ( 6.344eV) - 0.2105532E+00 ( 5.729eV) - 0.2021286E+00 ( 5.500eV) - 0.1748041E+00 ( 4.757eV) - 0.1715003E+00 ( 4.667eV) - 0.1686942E+00 ( 4.590eV) - 0.1309030E+00 ( 3.562eV) - -0.7403679E-01 ( -2.015eV) - -0.8340903E-01 ( -2.270eV) - -0.1369679E+00 ( -3.727eV) - -0.1464348E+00 ( -3.985eV) - -0.1593636E+00 ( -4.337eV) - -0.1837323E+00 ( -5.000eV) - -0.1852789E+00 ( -5.042eV) - -0.2338098E+00 ( -6.362eV) - -0.2509659E+00 ( -6.829eV) - -0.2861906E+00 ( -7.788eV) - -0.2993722E+00 ( -8.146eV) - -0.4038613E+00 ( -10.990eV) - - Total PSPW energy : -0.2089181514E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308441E+01 - main loop : 0.741897E+01 - epilogue : 0.398071E-01 - total : 0.105432E+02 - cputime/step: 0.151407E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.639362E-01 0.130482E-02 - dot products : 0.127930E+01 0.261082E-01 - geodesic : 0.126222E+01 0.257597E-01 - ffm_dgemm : 0.269229E+00 0.549447E-02 - fmf_dgemm : 0.105297E+01 0.214892E-01 - m_diagonalize : 0.257535E-01 0.525582E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173752E+00 0.354596E-02 - local pseudopotentials : 0.632048E-03 0.128989E-04 - non-local pseudopotentials : 0.169431E+01 0.345777E-01 - hartree potentials : 0.649357E-02 0.132522E-03 - ion-ion interaction : 0.886251E+00 0.180868E-01 - structure factors : 0.613675E-01 0.125240E-02 - phase factors : 0.493526E-04 0.100720E-05 - masking and packing : 0.268309E+00 0.547570E-02 - queue fft : 0.234075E+01 0.477704E-01 - queue fft (serial) : 0.126049E+01 0.257242E-01 - queue fft (message passing): 0.895806E+00 0.182818E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:09:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:09:37 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.208 gamma= 93.702 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562222 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:09:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181562E+03 -0.10365E-08 0.25696E-06 - 20 -0.2089181562E+03 -0.67077E-09 0.43289E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:09:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181562E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245509708E+02 ( 0.46781E+00/electron) - hartree energy : 0.4523106350E+02 ( 0.94231E+00/electron) - exc-corr energy : -0.5270059301E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015866596E+03 ( -0.95994E+01/ion) - - kinetic (planewave) : 0.1487835111E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445142823E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4131195884E+01 ( -0.86067E-01/electron) - V_Coul (planewave) : 0.9046212701E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6814506285E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490753652E+00 - - orbital energies: - 0.6067755E+00 ( 16.511eV) - 0.5939025E+00 ( 16.161eV) - 0.5821573E+00 ( 15.841eV) - 0.5538802E+00 ( 15.072eV) - 0.5473557E+00 ( 14.894eV) - 0.5285755E+00 ( 14.383eV) - 0.5201213E+00 ( 14.153eV) - 0.5119776E+00 ( 13.932eV) - 0.4895475E+00 ( 13.321eV) - 0.4830459E+00 ( 13.144eV) - 0.4628139E+00 ( 12.594eV) - 0.4610984E+00 ( 12.547eV) - 0.4545582E+00 ( 12.369eV) - 0.4435040E+00 ( 12.068eV) - 0.4341511E+00 ( 11.814eV) - 0.4321649E+00 ( 11.760eV) - 0.4063190E+00 ( 11.057eV) - 0.4050582E+00 ( 11.022eV) - 0.3872274E+00 ( 10.537eV) - 0.3527551E+00 ( 9.599eV) - 0.3409778E+00 ( 9.279eV) - 0.3361264E+00 ( 9.147eV) - 0.3301929E+00 ( 8.985eV) - 0.3084689E+00 ( 8.394eV) - 0.3010440E+00 ( 8.192eV) - 0.2971274E+00 ( 8.085eV) - 0.2839035E+00 ( 7.725eV) - 0.2722554E+00 ( 7.409eV) - 0.2521343E+00 ( 6.861eV) - 0.2331274E+00 ( 6.344eV) - 0.2105503E+00 ( 5.729eV) - 0.2021304E+00 ( 5.500eV) - 0.1748122E+00 ( 4.757eV) - 0.1715084E+00 ( 4.667eV) - 0.1687021E+00 ( 4.591eV) - 0.1309091E+00 ( 3.562eV) - -0.7403291E-01 ( -2.015eV) - -0.8341000E-01 ( -2.270eV) - -0.1369682E+00 ( -3.727eV) - -0.1464356E+00 ( -3.985eV) - -0.1593615E+00 ( -4.336eV) - -0.1837361E+00 ( -5.000eV) - -0.1852784E+00 ( -5.042eV) - -0.2338029E+00 ( -6.362eV) - -0.2509718E+00 ( -6.829eV) - -0.2861915E+00 ( -7.788eV) - -0.2993669E+00 ( -8.146eV) - -0.4038553E+00 ( -10.990eV) - - Total PSPW energy : -0.2089181562E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223722E+00 - main loop : 0.424908E+01 - epilogue : 0.396869E-01 - total : 0.451249E+01 - cputime/step: 0.157373E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.365095E-01 0.135220E-02 - dot products : 0.718574E+00 0.266138E-01 - geodesic : 0.689075E+00 0.255213E-01 - ffm_dgemm : 0.142091E+00 0.526264E-02 - fmf_dgemm : 0.550235E+00 0.203791E-01 - m_diagonalize : 0.135603E-01 0.502233E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.957305E-01 0.354558E-02 - local pseudopotentials : 0.711918E-03 0.263673E-04 - non-local pseudopotentials : 0.959897E+00 0.355517E-01 - hartree potentials : 0.353742E-02 0.131015E-03 - ion-ion interaction : 0.590792E+00 0.218812E-01 - structure factors : 0.385294E-01 0.142701E-02 - phase factors : 0.548363E-04 0.203097E-05 - masking and packing : 0.153057E+00 0.566879E-02 - queue fft : 0.128894E+01 0.477384E-01 - queue fft (serial) : 0.693797E+00 0.256962E-01 - queue fft (message passing): 0.493272E+00 0.182693E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:09:41 2011 <<< -warning: line search wanted E= -208.920061 found E= -208.907006 Giving up search, set alpha= 0.01 - - -------- - Step 168 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14328907 5.12780456 3.38625487 - 2 Si 14.0000 3.98125033 6.27358665 6.98174617 - 3 Si 14.0000 1.03843354 10.10250963 4.23472186 - 4 Si 14.0000 4.08610585 1.29888157 6.13327918 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68445666 8.26658535 8.85129988 - 7 Mg 12.0000 4.44008274 3.13480586 1.51670116 - 8 O 8.0000 0.43807801 8.52433309 1.82010944 - 9 O 8.0000 4.68646139 2.87705812 8.54789160 - 10 O 8.0000 3.42914326 7.02127909 4.01432565 - 11 O 8.0000 1.69539614 4.38011212 6.35367539 - 12 O 8.0000 1.57165170 4.62239255 0.55612056 - 13 O 8.0000 3.55288770 6.77899865 9.81188048 - 14 O 8.0000 1.75498852 1.48069197 2.49578384 - 15 O 8.0000 3.36955088 9.92069923 7.87221719 - 16 O 8.0000 4.42664500 10.78142551 3.79774112 - 17 O 8.0000 0.69789440 0.61996570 6.57025992 - 18 O 8.0000 -0.01496750 7.71529979 5.77340722 - 19 O 8.0000 5.13950690 3.68609142 4.59459382 - 20 H 1.0000 4.72667911 7.46428368 2.46874356 - 21 H 1.0000 0.39786029 3.93710752 7.89925748 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - a= 6.670 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.209 gamma= 93.701 - omega= 725.9 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:09:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.670 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.209 gamma= 93.701 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62566130 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:09:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199170E+03 -0.22986E-07 0.22403E-05 - 20 -0.2089199171E+03 -0.95528E-09 0.71497E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:09:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199171E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245053586E+02 ( 0.46772E+00/electron) - hartree energy : 0.4523401409E+02 ( 0.94238E+00/electron) - exc-corr energy : -0.5270017919E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015808039E+03 ( -0.95991E+01/ion) - - kinetic (planewave) : 0.1487857070E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445238839E+03 ( -0.30109E+01/electron) - V_nl (planewave) : -0.4134771177E+01 ( -0.86141E-01/electron) - V_Coul (planewave) : 0.9046802819E+02 ( 0.18848E+01/electron) - V_xc. (planewave) : -0.6814454426E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8491082489E+00 - - orbital energies: - 0.6067312E+00 ( 16.510eV) - 0.5938538E+00 ( 16.160eV) - 0.5820518E+00 ( 15.839eV) - 0.5538069E+00 ( 15.070eV) - 0.5472599E+00 ( 14.892eV) - 0.5285327E+00 ( 14.382eV) - 0.5200656E+00 ( 14.152eV) - 0.5119233E+00 ( 13.930eV) - 0.4895150E+00 ( 13.320eV) - 0.4829444E+00 ( 13.142eV) - 0.4627477E+00 ( 12.592eV) - 0.4609006E+00 ( 12.542eV) - 0.4544890E+00 ( 12.367eV) - 0.4434850E+00 ( 12.068eV) - 0.4341114E+00 ( 11.813eV) - 0.4321152E+00 ( 11.759eV) - 0.4062763E+00 ( 11.055eV) - 0.4048975E+00 ( 11.018eV) - 0.3871896E+00 ( 10.536eV) - 0.3527039E+00 ( 9.598eV) - 0.3409440E+00 ( 9.278eV) - 0.3361002E+00 ( 9.146eV) - 0.3301462E+00 ( 8.984eV) - 0.3084106E+00 ( 8.392eV) - 0.3010266E+00 ( 8.191eV) - 0.2970642E+00 ( 8.084eV) - 0.2838556E+00 ( 7.724eV) - 0.2722277E+00 ( 7.408eV) - 0.2521120E+00 ( 6.860eV) - 0.2330957E+00 ( 6.343eV) - 0.2105304E+00 ( 5.729eV) - 0.2021216E+00 ( 5.500eV) - 0.1747837E+00 ( 4.756eV) - 0.1714452E+00 ( 4.665eV) - 0.1686463E+00 ( 4.589eV) - 0.1308723E+00 ( 3.561eV) - -0.7408936E-01 ( -2.016eV) - -0.8346647E-01 ( -2.271eV) - -0.1369959E+00 ( -3.728eV) - -0.1464718E+00 ( -3.986eV) - -0.1594116E+00 ( -4.338eV) - -0.1837541E+00 ( -5.000eV) - -0.1853036E+00 ( -5.042eV) - -0.2338250E+00 ( -6.363eV) - -0.2509746E+00 ( -6.829eV) - -0.2861854E+00 ( -7.788eV) - -0.2993762E+00 ( -8.147eV) - -0.4038611E+00 ( -10.990eV) - - Total PSPW energy : -0.2089199171E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00324 0.00408 -0.00158 ) - 2 Si ( -0.00324 -0.00408 0.00158 ) - 3 Si ( 0.00492 0.00422 0.00136 ) - 4 Si ( -0.00492 -0.00422 -0.00136 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00173 0.00062 -0.00032 ) - 7 Mg ( 0.00173 -0.00062 0.00032 ) - 8 O ( 0.01163 -0.00360 -0.01996 ) - 9 O ( -0.01163 0.00360 0.01996 ) - 10 O ( 0.00312 0.01976 0.02699 ) - 11 O ( -0.00312 -0.01976 -0.02699 ) - 12 O ( -0.01236 0.00130 0.02837 ) - 13 O ( 0.01236 -0.00130 -0.02837 ) - 14 O ( -0.01494 -0.00617 0.00529 ) - 15 O ( 0.01494 0.00617 -0.00529 ) - 16 O ( -0.01861 0.01206 0.01968 ) - 17 O ( 0.01861 -0.01206 -0.01968 ) - 18 O ( 0.00176 -0.00579 0.00689 ) - 19 O ( -0.00176 0.00579 -0.00689 ) - 20 H ( 0.00210 0.00019 0.00106 ) - 21 H ( -0.00210 -0.00019 -0.00106 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.891072E-01 - |F|/nion = 0.424320E-02 - max|Fatom|= 0.335956E-01 ( 1.728eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03309 0.01592 -0.01370 ) - ( 0.02467 0.03344 -0.00574 ) - ( -0.01533 -0.00387 0.00669 ) - =================================================== - |S| = 0.59922E-01 - pressure = 0.244E-01 au - = 0.718E+01 Mbar - = 0.718E+03 GPa - = 0.709E+07 atm - - - dE/da = 0.03037 - dE/db = 0.03305 - dE/dc = 0.00815 - dE/dalpha = 0.06489 - dE/dbeta = 0.12489 - dE/dgamma = -0.17936 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306697E+01 - main loop : 0.105170E+02 - epilogue : 0.396769E-01 - total : 0.136237E+02 - cputime/step: 0.269667E+00 ( 39 evalulations, 17 linesearches) - - -Time spent doing total step - FFTs : 0.782619E-01 0.200671E-02 - dot products : 0.124650E+01 0.319616E-01 - geodesic : 0.110710E+01 0.283873E-01 - ffm_dgemm : 0.219025E+00 0.561604E-02 - fmf_dgemm : 0.875206E+00 0.224412E-01 - m_diagonalize : 0.207565E-01 0.532218E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.138180E+00 0.354307E-02 - local pseudopotentials : 0.504804E-02 0.129437E-03 - non-local pseudopotentials : 0.164693E+01 0.422290E-01 - hartree potentials : 0.519013E-02 0.133080E-03 - ion-ion interaction : 0.153478E+01 0.393534E-01 - structure factors : 0.610697E-01 0.156589E-02 - phase factors : 0.519753E-04 0.133270E-05 - masking and packing : 0.231652E+00 0.593978E-02 - queue fft : 0.187498E+01 0.480763E-01 - queue fft (serial) : 0.101740E+01 0.260872E-01 - queue fft (message passing): 0.711750E+00 0.182500E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:09:55 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 168 -208.91991708 -4.8D-05 0.28941 0.10207 0.00006 0.00049 11955.2 - ok ok - - Forcing step in negative mode 1 eval=-1.3D+02 grad= 3.3D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-4.8D+01 grad= 4.4D-01 step=-9.2D-03 - Forcing step in negative mode 3 eval=-4.8D+00 grad= 3.7D-02 step=-9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:09:55 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99926334701925 47.99999999999999 7.3665298074843122E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.577 -0.301 0.621 > - a2=< -0.247 11.234 0.113 > - a3=< -1.259 0.458 9.618 > - reciprocal: b1=< 0.945 0.019 0.123 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.061 -0.008 0.646 > - lattice: a= 6.613 b= 11.237 c= 9.710 - alpha= 86.565 beta= 92.185 gamma= 93.805 - omega= 718.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) + lattice: a1=< 6.636 -0.077 0.286 > + a2=< -0.031 10.985 -0.008 > + a3=< -1.382 -0.084 10.033 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.623 > + lattice: a= 6.642 b= 10.985 c= 10.128 + alpha= 90.495 beta= 95.365 gamma= 90.826 + omega= 735.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) ewald summation: cut radius= 2.11 and 8 - madelung= 1.62122872 + madelung= 1.62515934 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -231286,86 +61947,82 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:09:58 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:18:28 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088513303E+03 -0.10194E-03 0.20863E-01 - 20 -0.2088515164E+03 -0.15595E-05 0.54409E-05 - 30 -0.2088515195E+03 -0.30560E-07 0.69080E-07 - 40 -0.2088515196E+03 -0.45088E-09 0.16030E-08 - 50 -0.2088515196E+03 -0.29527E-09 0.12134E-11 + 10 -0.2087710205E+03 -0.29547E-09 0.29929E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:10:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:18:28 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088515196E+03 ( -0.99453E+01/ion) - total orbital energy: 0.2302542019E+02 ( 0.47970E+00/electron) - hartree energy : 0.4523047955E+02 ( 0.94230E+00/electron) - exc-corr energy : -0.5278921128E+02 ( -0.10998E+01/electron) - ion-ion energy : -0.2021172079E+03 ( -0.96246E+01/ion) + total energy : -0.2087710205E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2215019536E+02 ( 0.46146E+00/electron) + hartree energy : 0.4845281236E+02 ( 0.10094E+01/electron) + exc-corr energy : -0.5248472424E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978616066E+03 ( -0.94220E+01/ion) - kinetic (planewave) : 0.1491257902E+03 ( 0.31068E+01/electron) - V_local (planewave) : -0.1441668680E+03 ( -0.30035E+01/electron) - V_nl (planewave) : -0.4134502287E+01 ( -0.86135E-01/electron) - V_Coul (planewave) : 0.9046095911E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6825995889E+02 ( -0.14221E+01/electron) - Virial Coefficient : -0.8455973299E+00 + kinetic (planewave) : 0.1478659308E+03 ( 0.30805E+01/electron) + V_local (planewave) : -0.1506794342E+03 ( -0.31392E+01/electron) + V_nl (planewave) : -0.4063998597E+01 ( -0.84667E-01/electron) + V_Coul (planewave) : 0.9690562472E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787792741E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502008189E+00 orbital energies: - 0.6154864E+00 ( 16.748eV) - 0.6016893E+00 ( 16.373eV) - 0.5888709E+00 ( 16.024eV) - 0.5594289E+00 ( 15.223eV) - 0.5557110E+00 ( 15.122eV) - 0.5340868E+00 ( 14.533eV) - 0.5282326E+00 ( 14.374eV) - 0.5212041E+00 ( 14.183eV) - 0.4984062E+00 ( 13.562eV) - 0.4927290E+00 ( 13.408eV) - 0.4722893E+00 ( 12.852eV) - 0.4707846E+00 ( 12.811eV) - 0.4615002E+00 ( 12.558eV) - 0.4484679E+00 ( 12.204eV) - 0.4421142E+00 ( 12.031eV) - 0.4370068E+00 ( 11.892eV) - 0.4112499E+00 ( 11.191eV) - 0.4102084E+00 ( 11.162eV) - 0.3933402E+00 ( 10.703eV) - 0.3586991E+00 ( 9.761eV) - 0.3478408E+00 ( 9.465eV) - 0.3410430E+00 ( 9.280eV) - 0.3358998E+00 ( 9.140eV) - 0.3163054E+00 ( 8.607eV) - 0.3084003E+00 ( 8.392eV) - 0.3012482E+00 ( 8.197eV) - 0.2892981E+00 ( 7.872eV) - 0.2755826E+00 ( 7.499eV) - 0.2565191E+00 ( 6.980eV) - 0.2383664E+00 ( 6.486eV) - 0.2171531E+00 ( 5.909eV) - 0.2036850E+00 ( 5.543eV) - 0.1795531E+00 ( 4.886eV) - 0.1756714E+00 ( 4.780eV) - 0.1740281E+00 ( 4.736eV) - 0.1351119E+00 ( 3.677eV) - -0.6765419E-01 ( -1.841eV) - -0.7513414E-01 ( -2.045eV) - -0.1315059E+00 ( -3.578eV) - -0.1395908E+00 ( -3.798eV) - -0.1508303E+00 ( -4.104eV) - -0.1776276E+00 ( -4.834eV) - -0.1801898E+00 ( -4.903eV) - -0.2309335E+00 ( -6.284eV) - -0.2463574E+00 ( -6.704eV) - -0.2853211E+00 ( -7.764eV) - -0.2970579E+00 ( -8.083eV) - -0.4022993E+00 ( -10.947eV) + 0.6475845E+00 ( 17.622eV) + 0.5835253E+00 ( 15.879eV) + 0.5809271E+00 ( 15.808eV) + 0.5692633E+00 ( 15.491eV) + 0.5491424E+00 ( 14.943eV) + 0.5358763E+00 ( 14.582eV) + 0.5199933E+00 ( 14.150eV) + 0.5130974E+00 ( 13.962eV) + 0.5021682E+00 ( 13.665eV) + 0.4856948E+00 ( 13.217eV) + 0.4714972E+00 ( 12.830eV) + 0.4677176E+00 ( 12.727eV) + 0.4583582E+00 ( 12.473eV) + 0.4325784E+00 ( 11.771eV) + 0.4291655E+00 ( 11.678eV) + 0.4136958E+00 ( 11.257eV) + 0.4085360E+00 ( 11.117eV) + 0.3940667E+00 ( 10.723eV) + 0.3842747E+00 ( 10.457eV) + 0.3748347E+00 ( 10.200eV) + 0.3552088E+00 ( 9.666eV) + 0.3395374E+00 ( 9.239eV) + 0.3187211E+00 ( 8.673eV) + 0.3158578E+00 ( 8.595eV) + 0.2949082E+00 ( 8.025eV) + 0.2883650E+00 ( 7.847eV) + 0.2872091E+00 ( 7.815eV) + 0.2589660E+00 ( 7.047eV) + 0.2497471E+00 ( 6.796eV) + 0.2275514E+00 ( 6.192eV) + 0.2039046E+00 ( 5.549eV) + 0.1787101E+00 ( 4.863eV) + 0.1778420E+00 ( 4.839eV) + 0.1398088E+00 ( 3.804eV) + 0.1384690E+00 ( 3.768eV) + 0.8959100E-01 ( 2.438eV) + -0.4678179E-01 ( -1.273eV) + -0.9431233E-01 ( -2.566eV) + -0.1393388E+00 ( -3.792eV) + -0.1433860E+00 ( -3.902eV) + -0.1726565E+00 ( -4.698eV) + -0.1742621E+00 ( -4.742eV) + -0.1844516E+00 ( -5.019eV) + -0.2262282E+00 ( -6.156eV) + -0.2624297E+00 ( -7.141eV) + -0.3050723E+00 ( -8.302eV) + -0.3342812E+00 ( -9.096eV) + -0.4280968E+00 ( -11.649eV) - Total PSPW energy : -0.2088515196E+03 + Total PSPW energy : -0.2087710205E+03 === Spin Contamination === @@ -231395,49 +62052,132 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au mu = ( 0.0000, 0.0000, 0.0000 ) au |mu| = 0.0000 au, 0.0000 Debye + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01086 0.00137 -0.01770 ) + 2 Si ( 0.01086 -0.00137 0.01770 ) + 3 Si ( -0.01433 0.01206 0.01286 ) + 4 Si ( 0.01433 -0.01206 -0.01286 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02090 0.01822 0.02302 ) + 7 Mg ( -0.02090 -0.01822 -0.02302 ) + 8 O ( -0.00239 0.00615 0.01563 ) + 9 O ( 0.00239 -0.00615 -0.01563 ) + 10 O ( -0.01697 -0.00373 0.06320 ) + 11 O ( 0.01697 0.00373 -0.06320 ) + 12 O ( 0.00998 0.01425 0.04144 ) + 13 O ( -0.00998 -0.01425 -0.04144 ) + 14 O ( 0.02275 0.01329 -0.00593 ) + 15 O ( -0.02275 -0.01329 0.00593 ) + 16 O ( -0.01270 0.02814 0.04097 ) + 17 O ( 0.01270 -0.02814 -0.04097 ) + 18 O ( -0.00659 0.00046 0.00722 ) + 19 O ( 0.00659 -0.00046 -0.00722 ) + 20 H ( 0.00002 0.00158 -0.03343 ) + 21 H ( -0.00002 -0.00158 0.03343 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.163878E+00 + |F|/nion = 0.780372E-02 + max|Fatom|= 0.655440E-01 ( 3.370eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.01160 0.02295 -0.07303 ) + ( 0.02900 0.00785 -0.04717 ) + ( -0.08600 -0.04205 0.11590 ) + =================================================== + |S| = 0.17810E+00 + pressure = 0.451E-01 au + = 0.133E+02 Mbar + = 0.133E+04 GPa + = 0.131E+08 atm + + + dE/da = 0.00755 + dE/db = 0.00782 + dE/dc = 0.12517 + dE/dalpha = 0.47436 + dE/dbeta = 0.57398 + dE/dgamma = -0.18783 + + output psi filename:/scratch/talc3/talc3.movecs == Timing == cputime in seconds - prologue : 0.308004E+01 - main loop : 0.142008E+02 - epilogue : 0.397639E-01 - total : 0.173206E+02 - cputime/step: 0.147925E+00 ( 96 evalulations, 41 linesearches) + prologue : 0.222804E+00 + main loop : 0.553090E+01 + epilogue : 0.360239E-01 + total : 0.578973E+01 + cputime/step: 0.138272E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.119184E+00 0.124151E-02 - dot products : 0.255103E+01 0.265732E-01 - geodesic : 0.269276E+01 0.280496E-01 - ffm_dgemm : 0.520105E+00 0.541776E-02 - fmf_dgemm : 0.208221E+01 0.216896E-01 - m_diagonalize : 0.486789E-01 0.507072E-03 + FFTs : 0.328929E-01 0.822324E-02 + dot products : 0.341992E+00 0.854980E-01 + geodesic : 0.450673E-01 0.112668E-01 + ffm_dgemm : 0.137849E-01 0.344622E-02 + fmf_dgemm : 0.416617E-01 0.104154E-01 + m_diagonalize : 0.242114E-02 0.605285E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340410E+00 0.354593E-02 - local pseudopotentials : 0.646830E-03 0.673781E-05 - non-local pseudopotentials : 0.316868E+01 0.330071E-01 - hartree potentials : 0.121751E-01 0.126824E-03 - ion-ion interaction : 0.147487E+01 0.153632E-01 - structure factors : 0.108348E+00 0.112862E-02 - phase factors : 0.472069E-04 0.491738E-06 - masking and packing : 0.507483E+00 0.528628E-02 - queue fft : 0.454256E+01 0.473183E-01 - queue fft (serial) : 0.246443E+01 0.256711E-01 - queue fft (message passing): 0.173972E+01 0.181221E-01 + exchange correlation : 0.141060E-01 0.352651E-02 + local pseudopotentials : 0.464225E-02 0.116056E-02 + non-local pseudopotentials : 0.555023E+00 0.138756E+00 + hartree potentials : 0.648975E-03 0.162244E-03 + ion-ion interaction : 0.123868E+01 0.309670E+00 + structure factors : 0.319655E-01 0.799137E-02 + phase factors : 0.617504E-04 0.154376E-04 + masking and packing : 0.439885E-01 0.109971E-01 + queue fft : 0.178410E+00 0.446024E-01 + queue fft (serial) : 0.989828E-01 0.247457E-01 + queue fft (message passing): 0.651228E-01 0.162807E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:10:12 2011 <<< - Line search: - step= 1.00 grad=-7.3D-03 hess= 7.6D-02 energy= -208.851520 mode=bracket - new step= 0.05 predicted energy= -208.920092 + >>> JOB COMPLETED AT Thu Apr 7 08:18:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 50 -208.77102047 -5.3D-05 0.65782 0.19128 0.00123 0.01027 4217.8 + + + Taking step in negative mode 1 eval=-6.5D+00 grad= 1.0D-01 step=-1.6D-02 + Restricting large step in mode 2 eval= 2.8D-01 step= 3.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.28 **************************************************** * * * NWPW PSPW Calculation * @@ -231453,834 +62193,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:10:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.667 b= 11.246 c= 9.720 - alpha= 86.596 beta= 92.208 gamma= 93.706 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62545100 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:10:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089119495E+03 -0.10209E-03 0.18814E-01 - 20 -0.2089121355E+03 -0.15803E-05 0.55534E-05 - 30 -0.2089121387E+03 -0.33679E-07 0.74396E-07 - 40 -0.2089121388E+03 -0.49846E-09 0.17800E-08 - 50 -0.2089121388E+03 -0.32877E-09 0.12789E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:10:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089121388E+03 ( -0.99482E+01/ion) - total orbital energy: 0.2247770682E+02 ( 0.46829E+00/electron) - hartree energy : 0.4522811385E+02 ( 0.94225E+00/electron) - exc-corr energy : -0.5270343585E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016070230E+03 ( -0.96003E+01/ion) - - kinetic (planewave) : 0.1487868560E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1444920392E+03 ( -0.30103E+01/electron) - V_nl (planewave) : -0.4124610627E+01 ( -0.85929E-01/electron) - V_Coul (planewave) : 0.9045622771E+02 ( 0.18845E+01/electron) - V_xc. (planewave) : -0.6814872710E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489267976E+00 - - orbital energies: - 0.6071291E+00 ( 16.521eV) - 0.5942480E+00 ( 16.170eV) - 0.5826442E+00 ( 15.855eV) - 0.5540351E+00 ( 15.076eV) - 0.5476995E+00 ( 14.904eV) - 0.5287470E+00 ( 14.388eV) - 0.5203284E+00 ( 14.159eV) - 0.5124042E+00 ( 13.943eV) - 0.4899947E+00 ( 13.334eV) - 0.4834323E+00 ( 13.155eV) - 0.4632668E+00 ( 12.606eV) - 0.4615751E+00 ( 12.560eV) - 0.4549912E+00 ( 12.381eV) - 0.4438175E+00 ( 12.077eV) - 0.4343632E+00 ( 11.820eV) - 0.4324396E+00 ( 11.767eV) - 0.4064495E+00 ( 11.060eV) - 0.4052464E+00 ( 11.027eV) - 0.3875638E+00 ( 10.546eV) - 0.3529948E+00 ( 9.606eV) - 0.3412104E+00 ( 9.285eV) - 0.3362678E+00 ( 9.150eV) - 0.3303177E+00 ( 8.988eV) - 0.3087408E+00 ( 8.401eV) - 0.3013674E+00 ( 8.201eV) - 0.2973442E+00 ( 8.091eV) - 0.2841375E+00 ( 7.732eV) - 0.2723721E+00 ( 7.412eV) - 0.2523342E+00 ( 6.866eV) - 0.2333722E+00 ( 6.350eV) - 0.2108588E+00 ( 5.738eV) - 0.2021592E+00 ( 5.501eV) - 0.1749340E+00 ( 4.760eV) - 0.1716404E+00 ( 4.671eV) - 0.1688709E+00 ( 4.595eV) - 0.1310317E+00 ( 3.566eV) - -0.7377979E-01 ( -2.008eV) - -0.8310643E-01 ( -2.261eV) - -0.1367602E+00 ( -3.721eV) - -0.1462396E+00 ( -3.979eV) - -0.1590889E+00 ( -4.329eV) - -0.1835198E+00 ( -4.994eV) - -0.1851109E+00 ( -5.037eV) - -0.2336962E+00 ( -6.359eV) - -0.2507947E+00 ( -6.825eV) - -0.2861767E+00 ( -7.787eV) - -0.2993468E+00 ( -8.146eV) - -0.4038564E+00 ( -10.990eV) - - Total PSPW energy : -0.2089121388E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306768E+01 - main loop : 0.146068E+02 - epilogue : 0.396280E-01 - total : 0.177141E+02 - cputime/step: 0.149048E+00 ( 98 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.122936E+00 0.125445E-02 - dot products : 0.263571E+01 0.268950E-01 - geodesic : 0.275761E+01 0.281388E-01 - ffm_dgemm : 0.523361E+00 0.534042E-02 - fmf_dgemm : 0.209326E+01 0.213598E-01 - m_diagonalize : 0.483122E-01 0.492982E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347450E+00 0.354541E-02 - local pseudopotentials : 0.633001E-03 0.645920E-05 - non-local pseudopotentials : 0.336149E+01 0.343009E-01 - hartree potentials : 0.121315E-01 0.123790E-03 - ion-ion interaction : 0.147604E+01 0.150616E-01 - structure factors : 0.109501E+00 0.111735E-02 - phase factors : 0.541210E-04 0.552255E-06 - masking and packing : 0.518072E+00 0.528645E-02 - queue fft : 0.466628E+01 0.476151E-01 - queue fft (serial) : 0.252491E+01 0.257644E-01 - queue fft (message passing): 0.177890E+01 0.181520E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:10:30 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:10:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.208 gamma= 93.703 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62560875 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:10:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089181886E+03 -0.26942E-06 0.34421E-04 - 20 -0.2089181891E+03 -0.44795E-08 0.14358E-07 - 30 -0.2089181891E+03 -0.89722E-09 0.10354E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:10:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089181891E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245726836E+02 ( 0.46786E+00/electron) - hartree energy : 0.4523270385E+02 ( 0.94235E+00/electron) - exc-corr energy : -0.5270103171E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015873627E+03 ( -0.95994E+01/ion) - - kinetic (planewave) : 0.1487857967E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445165256E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4131769656E+01 ( -0.86079E-01/electron) - V_Coul (planewave) : 0.9046540770E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814564077E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490630903E+00 - - orbital energies: - 0.6068113E+00 ( 16.512eV) - 0.5939286E+00 ( 16.162eV) - 0.5821763E+00 ( 15.842eV) - 0.5538831E+00 ( 15.072eV) - 0.5473940E+00 ( 14.895eV) - 0.5285892E+00 ( 14.384eV) - 0.5201640E+00 ( 14.154eV) - 0.5120170E+00 ( 13.933eV) - 0.4895772E+00 ( 13.322eV) - 0.4830811E+00 ( 13.145eV) - 0.4628598E+00 ( 12.595eV) - 0.4611531E+00 ( 12.549eV) - 0.4545873E+00 ( 12.370eV) - 0.4435238E+00 ( 12.069eV) - 0.4341922E+00 ( 11.815eV) - 0.4321742E+00 ( 11.760eV) - 0.4063257E+00 ( 11.057eV) - 0.4050833E+00 ( 11.023eV) - 0.3872647E+00 ( 10.538eV) - 0.3527816E+00 ( 9.600eV) - 0.3410042E+00 ( 9.279eV) - 0.3361428E+00 ( 9.147eV) - 0.3302058E+00 ( 8.985eV) - 0.3085110E+00 ( 8.395eV) - 0.3010848E+00 ( 8.193eV) - 0.2971528E+00 ( 8.086eV) - 0.2839128E+00 ( 7.726eV) - 0.2722622E+00 ( 7.409eV) - 0.2521401E+00 ( 6.861eV) - 0.2331543E+00 ( 6.345eV) - 0.2105818E+00 ( 5.730eV) - 0.2021277E+00 ( 5.500eV) - 0.1748195E+00 ( 4.757eV) - 0.1715099E+00 ( 4.667eV) - 0.1687091E+00 ( 4.591eV) - 0.1309126E+00 ( 3.562eV) - -0.7401343E-01 ( -2.014eV) - -0.8336917E-01 ( -2.269eV) - -0.1369474E+00 ( -3.727eV) - -0.1464054E+00 ( -3.984eV) - -0.1593270E+00 ( -4.336eV) - -0.1837009E+00 ( -4.999eV) - -0.1852536E+00 ( -5.041eV) - -0.2338023E+00 ( -6.362eV) - -0.2509382E+00 ( -6.828eV) - -0.2861852E+00 ( -7.788eV) - -0.2993645E+00 ( -8.146eV) - -0.4038575E+00 ( -10.990eV) - - Total PSPW energy : -0.2089181891E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306628E+01 - main loop : 0.856574E+01 - epilogue : 0.403211E-01 - total : 0.116723E+02 - cputime/step: 0.150276E+00 ( 57 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.732419E-01 0.128495E-02 - dot products : 0.154607E+01 0.271241E-01 - geodesic : 0.161960E+01 0.284140E-01 - ffm_dgemm : 0.307579E+00 0.539612E-02 - fmf_dgemm : 0.121603E+01 0.213339E-01 - m_diagonalize : 0.288985E-01 0.506991E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202082E+00 0.354529E-02 - local pseudopotentials : 0.877142E-03 0.153885E-04 - non-local pseudopotentials : 0.192888E+01 0.338400E-01 - hartree potentials : 0.753355E-02 0.132168E-03 - ion-ion interaction : 0.885906E+00 0.155422E-01 - structure factors : 0.649951E-01 0.114026E-02 - phase factors : 0.488758E-04 0.857470E-06 - masking and packing : 0.308390E+00 0.541034E-02 - queue fft : 0.272080E+01 0.477334E-01 - queue fft (serial) : 0.146409E+01 0.256858E-01 - queue fft (message passing): 0.104186E+01 0.182783E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:10:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:10:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.634 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.670 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.209 gamma= 93.700 - omega= 726.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62571384 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:10:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089198289E+03 -0.96515E-07 0.13315E-04 - 20 -0.2089198290E+03 -0.14282E-08 0.44076E-08 - 30 -0.2089198290E+03 -0.72178E-09 0.15531E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:10:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089198290E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244382491E+02 ( 0.46758E+00/electron) - hartree energy : 0.4523340424E+02 ( 0.94236E+00/electron) - exc-corr energy : -0.5269894418E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015742425E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1487793659E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445260272E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4133385221E+01 ( -0.86112E-01/electron) - V_Coul (planewave) : 0.9046680848E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814293696E+02 ( -0.14196E+01/electron) - Virial Coefficient : -0.8491469245E+00 - - orbital energies: - 0.6066322E+00 ( 16.507eV) - 0.5937675E+00 ( 16.157eV) - 0.5819764E+00 ( 15.837eV) - 0.5537453E+00 ( 15.068eV) - 0.5471619E+00 ( 14.889eV) - 0.5284713E+00 ( 14.381eV) - 0.5199669E+00 ( 14.149eV) - 0.5118169E+00 ( 13.927eV) - 0.4894273E+00 ( 13.318eV) - 0.4828409E+00 ( 13.139eV) - 0.4626407E+00 ( 12.589eV) - 0.4607872E+00 ( 12.539eV) - 0.4544123E+00 ( 12.365eV) - 0.4434371E+00 ( 12.067eV) - 0.4340141E+00 ( 11.810eV) - 0.4320625E+00 ( 11.757eV) - 0.4062330E+00 ( 11.054eV) - 0.4048240E+00 ( 11.016eV) - 0.3871182E+00 ( 10.534eV) - 0.3526369E+00 ( 9.596eV) - 0.3408673E+00 ( 9.276eV) - 0.3360472E+00 ( 9.144eV) - 0.3300760E+00 ( 8.982eV) - 0.3083208E+00 ( 8.390eV) - 0.3009432E+00 ( 8.189eV) - 0.2970125E+00 ( 8.082eV) - 0.2837951E+00 ( 7.723eV) - 0.2721897E+00 ( 7.407eV) - 0.2520636E+00 ( 6.859eV) - 0.2330350E+00 ( 6.341eV) - 0.2104555E+00 ( 5.727eV) - 0.2021077E+00 ( 5.500eV) - 0.1747296E+00 ( 4.755eV) - 0.1713981E+00 ( 4.664eV) - 0.1685795E+00 ( 4.587eV) - 0.1308247E+00 ( 3.560eV) - -0.7417479E-01 ( -2.018eV) - -0.8357482E-01 ( -2.274eV) - -0.1370682E+00 ( -3.730eV) - -0.1465611E+00 ( -3.988eV) - -0.1595205E+00 ( -4.341eV) - -0.1838329E+00 ( -5.002eV) - -0.1853734E+00 ( -5.044eV) - -0.2338662E+00 ( -6.364eV) - -0.2510358E+00 ( -6.831eV) - -0.2862039E+00 ( -7.788eV) - -0.2994099E+00 ( -8.147eV) - -0.4038843E+00 ( -10.990eV) - - Total PSPW energy : -0.2089198290E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307099E+01 - main loop : 0.772068E+01 - epilogue : 0.404639E-01 - total : 0.108321E+02 - cputime/step: 0.154414E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.639274E-01 0.127855E-02 - dot products : 0.135577E+01 0.271153E-01 - geodesic : 0.143409E+01 0.286818E-01 - ffm_dgemm : 0.282889E+00 0.565778E-02 - fmf_dgemm : 0.111820E+01 0.223641E-01 - m_diagonalize : 0.264618E-01 0.529237E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177333E+00 0.354667E-02 - local pseudopotentials : 0.614166E-03 0.122833E-04 - non-local pseudopotentials : 0.174774E+01 0.349548E-01 - hartree potentials : 0.648308E-02 0.129662E-03 - ion-ion interaction : 0.885539E+00 0.177108E-01 - structure factors : 0.621157E-01 0.124231E-02 - phase factors : 0.519753E-04 0.103951E-05 - masking and packing : 0.273350E+00 0.546700E-02 - queue fft : 0.238156E+01 0.476312E-01 - queue fft (serial) : 0.128166E+01 0.256333E-01 - queue fft (message passing): 0.912866E+00 0.182573E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:10:53 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:10:53 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:18:33 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -232310,7 +62223,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995416446324 48.00000000000000 4.5835536759852857E-005 + 47.99974909681905 48.00000000000000 2.5090318094811437E-004 number of processors used: 1 processor grid : 1 x 1 @@ -232367,20 +62280,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.208 gamma= 93.703 - omega= 725.8 + lattice: a1=< 6.635 -0.078 0.369 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.376 -0.080 10.028 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.035 0.000 0.622 > + lattice: a= 6.646 b= 10.983 c= 10.122 + alpha= 90.462 beta= 94.619 gamma= 90.839 + omega= 736.3 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62560911 + madelung= 1.62537826 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -232395,84 +62308,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:10:56 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:18:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089181922E+03 -0.70660E-07 0.11666E-04 - 20 -0.2089181923E+03 -0.10280E-08 0.32159E-08 - 30 -0.2089181923E+03 -0.67865E-09 0.32400E-11 + 10 -0.2087707332E+03 -0.67579E-04 0.59518E-02 + 20 -0.2087708728E+03 -0.16772E-05 0.54734E-05 + 30 -0.2087708768E+03 -0.64094E-07 0.10493E-06 + 40 -0.2087708770E+03 -0.15924E-08 0.53565E-08 + 50 -0.2087708770E+03 -0.81091E-09 0.18825E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:11:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:18:52 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089181923E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245725253E+02 ( 0.46786E+00/electron) - hartree energy : 0.4523231849E+02 ( 0.94234E+00/electron) - exc-corr energy : -0.5270102067E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015877303E+03 ( -0.95994E+01/ion) + total energy : -0.2087708770E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2206358616E+02 ( 0.45966E+00/electron) + hartree energy : 0.4846352436E+02 ( 0.10097E+01/electron) + exc-corr energy : -0.5247739620E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977621129E+03 ( -0.94172E+01/ion) - kinetic (planewave) : 0.1487857427E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445157473E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4131755176E+01 ( -0.86078E-01/electron) - V_Coul (planewave) : 0.9046463699E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814562464E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490631419E+00 + kinetic (planewave) : 0.1478051902E+03 ( 0.30793E+01/electron) + V_local (planewave) : -0.1507537463E+03 ( -0.31407E+01/electron) + V_nl (planewave) : -0.4046336112E+01 ( -0.84299E-01/electron) + V_Coul (planewave) : 0.9692704873E+02 ( 0.20193E+01/electron) + V_xc. (planewave) : -0.6786857030E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8507252273E+00 orbital energies: - 0.6068091E+00 ( 16.512eV) - 0.5939295E+00 ( 16.162eV) - 0.5821776E+00 ( 15.842eV) - 0.5538879E+00 ( 15.072eV) - 0.5473926E+00 ( 14.895eV) - 0.5285908E+00 ( 14.384eV) - 0.5201620E+00 ( 14.154eV) - 0.5120179E+00 ( 13.933eV) - 0.4895760E+00 ( 13.322eV) - 0.4830804E+00 ( 13.145eV) - 0.4628569E+00 ( 12.595eV) - 0.4611496E+00 ( 12.549eV) - 0.4545875E+00 ( 12.370eV) - 0.4435209E+00 ( 12.069eV) - 0.4341888E+00 ( 11.815eV) - 0.4321742E+00 ( 11.760eV) - 0.4063263E+00 ( 11.057eV) - 0.4050826E+00 ( 11.023eV) - 0.3872608E+00 ( 10.538eV) - 0.3527796E+00 ( 9.600eV) - 0.3410037E+00 ( 9.279eV) - 0.3361417E+00 ( 9.147eV) - 0.3302079E+00 ( 8.985eV) - 0.3085082E+00 ( 8.395eV) - 0.3010816E+00 ( 8.193eV) - 0.2971506E+00 ( 8.086eV) - 0.2839151E+00 ( 7.726eV) - 0.2722629E+00 ( 7.409eV) - 0.2521419E+00 ( 6.861eV) - 0.2331511E+00 ( 6.344eV) - 0.2105805E+00 ( 5.730eV) - 0.2021283E+00 ( 5.500eV) - 0.1748232E+00 ( 4.757eV) - 0.1715138E+00 ( 4.667eV) - 0.1687126E+00 ( 4.591eV) - 0.1309153E+00 ( 3.562eV) - -0.7401243E-01 ( -2.014eV) - -0.8336918E-01 ( -2.269eV) - -0.1369485E+00 ( -3.727eV) - -0.1464059E+00 ( -3.984eV) - -0.1593265E+00 ( -4.336eV) - -0.1837037E+00 ( -4.999eV) - -0.1852535E+00 ( -5.041eV) - -0.2337996E+00 ( -6.362eV) - -0.2509416E+00 ( -6.829eV) - -0.2861855E+00 ( -7.788eV) - -0.2993621E+00 ( -8.146eV) - -0.4038545E+00 ( -10.990eV) + 0.6441773E+00 ( 17.529eV) + 0.5814661E+00 ( 15.823eV) + 0.5778004E+00 ( 15.723eV) + 0.5696001E+00 ( 15.500eV) + 0.5489095E+00 ( 14.937eV) + 0.5345159E+00 ( 14.545eV) + 0.5188937E+00 ( 14.120eV) + 0.5120636E+00 ( 13.934eV) + 0.5023090E+00 ( 13.669eV) + 0.4864382E+00 ( 13.237eV) + 0.4699672E+00 ( 12.789eV) + 0.4668442E+00 ( 12.704eV) + 0.4580271E+00 ( 12.464eV) + 0.4298086E+00 ( 11.696eV) + 0.4297961E+00 ( 11.695eV) + 0.4142917E+00 ( 11.274eV) + 0.4074217E+00 ( 11.087eV) + 0.3926888E+00 ( 10.686eV) + 0.3845292E+00 ( 10.464eV) + 0.3735573E+00 ( 10.165eV) + 0.3540147E+00 ( 9.633eV) + 0.3374965E+00 ( 9.184eV) + 0.3178291E+00 ( 8.649eV) + 0.3156766E+00 ( 8.590eV) + 0.2943002E+00 ( 8.008eV) + 0.2888089E+00 ( 7.859eV) + 0.2862352E+00 ( 7.789eV) + 0.2599269E+00 ( 7.073eV) + 0.2484373E+00 ( 6.760eV) + 0.2261113E+00 ( 6.153eV) + 0.2030821E+00 ( 5.526eV) + 0.1782616E+00 ( 4.851eV) + 0.1767738E+00 ( 4.810eV) + 0.1378602E+00 ( 3.751eV) + 0.1377550E+00 ( 3.749eV) + 0.8877670E-01 ( 2.416eV) + -0.4809997E-01 ( -1.309eV) + -0.9488834E-01 ( -2.582eV) + -0.1400639E+00 ( -3.811eV) + -0.1449559E+00 ( -3.944eV) + -0.1736019E+00 ( -4.724eV) + -0.1759686E+00 ( -4.788eV) + -0.1838581E+00 ( -5.003eV) + -0.2266190E+00 ( -6.167eV) + -0.2641561E+00 ( -7.188eV) + -0.3070503E+00 ( -8.355eV) + -0.3344648E+00 ( -9.101eV) + -0.4289320E+00 ( -11.672eV) - Total PSPW energy : -0.2089181923E+03 + Total PSPW energy : -0.2087708770E+03 === Spin Contamination === @@ -232508,40 +62423,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308388E+01 - main loop : 0.741180E+01 - epilogue : 0.404770E-01 - total : 0.105362E+02 - cputime/step: 0.151261E+00 ( 49 evalulations, 21 linesearches) + prologue : 0.306073E+01 + main loop : 0.154624E+02 + epilogue : 0.379879E-01 + total : 0.185611E+02 + cputime/step: 0.159406E+00 ( 97 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.635896E-01 0.129775E-02 - dot products : 0.127762E+01 0.260738E-01 - geodesic : 0.125944E+01 0.257028E-01 - ffm_dgemm : 0.268381E+00 0.547716E-02 - fmf_dgemm : 0.105057E+01 0.214403E-01 - m_diagonalize : 0.255911E-01 0.522268E-03 + FFTs : 0.117621E+00 0.121259E-02 + dot products : 0.320221E+01 0.330125E-01 + geodesic : 0.275377E+01 0.283894E-01 + ffm_dgemm : 0.520651E+00 0.536754E-02 + fmf_dgemm : 0.211060E+01 0.217587E-01 + m_diagonalize : 0.492070E-01 0.507288E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173877E+00 0.354851E-02 - local pseudopotentials : 0.653982E-03 0.133466E-04 - non-local pseudopotentials : 0.169173E+01 0.345252E-01 - hartree potentials : 0.653172E-02 0.133300E-03 - ion-ion interaction : 0.885672E+00 0.180749E-01 - structure factors : 0.614152E-01 0.125337E-02 - phase factors : 0.488758E-04 0.997465E-06 - masking and packing : 0.267006E+00 0.544910E-02 - queue fft : 0.233905E+01 0.477358E-01 - queue fft (serial) : 0.125957E+01 0.257055E-01 - queue fft (message passing): 0.895003E+00 0.182654E-01 + exchange correlation : 0.342111E+00 0.352691E-02 + local pseudopotentials : 0.595093E-03 0.613498E-05 + non-local pseudopotentials : 0.411517E+01 0.424245E-01 + hartree potentials : 0.145824E-01 0.150334E-03 + ion-ion interaction : 0.147465E+01 0.152026E-01 + structure factors : 0.124089E+00 0.127927E-02 + phase factors : 0.591278E-04 0.609565E-06 + masking and packing : 0.436269E+00 0.449762E-02 + queue fft : 0.443524E+01 0.457242E-01 + queue fft (serial) : 0.239522E+01 0.246930E-01 + queue fft (message passing): 0.165651E+01 0.170774E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:11:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:18:52 2011 <<< + Line search: + step= 0.28 grad=-4.4D-02 hess= 1.6D-01 energy= -208.770877 mode=bracket + new step= 0.14 predicted energy= -208.774014 **************************************************** * * * NWPW PSPW Calculation * @@ -232557,7 +62475,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:11:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:18:52 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -232586,6 +62504,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982880456648 48.00000000000000 1.7119543351640232E-004 number of processors used: 1 processor grid : 1 x 1 @@ -232642,20 +62562,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.207 gamma= 93.703 - omega= 725.8 + lattice: a1=< 6.636 -0.077 0.327 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.379 -0.082 10.030 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.031 0.000 0.622 > + lattice: a= 6.644 b= 10.984 c= 10.125 + alpha= 90.479 beta= 94.996 gamma= 90.833 + omega= 736.0 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62560984 + density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62525120 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -232670,83 +62590,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:11:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:18:55 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089181987E+03 -0.12076E-08 0.29303E-06 - 20 -0.2089181987E+03 -0.88134E-09 0.50619E-11 + 10 -0.2087692299E+03 -0.18468E-04 0.15262E-02 + 20 -0.2087692686E+03 -0.46707E-06 0.14871E-05 + 30 -0.2087692697E+03 -0.18691E-07 0.31440E-07 + 40 -0.2087692698E+03 -0.44801E-09 0.16424E-08 + 50 -0.2087692698E+03 -0.29992E-09 0.18456E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:11:10 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:19:10 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089181987E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245720267E+02 ( 0.46786E+00/electron) - hartree energy : 0.4523152732E+02 ( 0.94232E+00/electron) - exc-corr energy : -0.5270099075E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015884654E+03 ( -0.95995E+01/ion) + total energy : -0.2087692698E+03 ( -0.99414E+01/ion) + total orbital energy: 0.2210783665E+02 ( 0.46058E+00/electron) + hartree energy : 0.4845649389E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248064102E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1978126800E+03 ( -0.94197E+01/ion) - kinetic (planewave) : 0.1487855783E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445141490E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4131699165E+01 ( -0.86077E-01/electron) - V_Coul (planewave) : 0.9046305463E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6814558218E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490633103E+00 + kinetic (planewave) : 0.1478261384E+03 ( 0.30797E+01/electron) + V_local (planewave) : -0.1507110478E+03 ( -0.31398E+01/electron) + V_nl (planewave) : -0.4047533225E+01 ( -0.84324E-01/electron) + V_Coul (planewave) : 0.9691298777E+02 ( 0.20190E+01/electron) + V_xc. (planewave) : -0.6787270849E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8504470394E+00 orbital energies: - 0.6068064E+00 ( 16.512eV) - 0.5939305E+00 ( 16.162eV) - 0.5821795E+00 ( 15.842eV) - 0.5538980E+00 ( 15.072eV) - 0.5473895E+00 ( 14.895eV) - 0.5285933E+00 ( 14.384eV) - 0.5201571E+00 ( 14.154eV) - 0.5120187E+00 ( 13.933eV) - 0.4895738E+00 ( 13.322eV) - 0.4830796E+00 ( 13.145eV) - 0.4628507E+00 ( 12.595eV) - 0.4611423E+00 ( 12.548eV) - 0.4545866E+00 ( 12.370eV) - 0.4435153E+00 ( 12.069eV) - 0.4341826E+00 ( 11.815eV) - 0.4321746E+00 ( 11.760eV) - 0.4063276E+00 ( 11.057eV) - 0.4050801E+00 ( 11.023eV) - 0.3872527E+00 ( 10.538eV) - 0.3527748E+00 ( 9.600eV) - 0.3410028E+00 ( 9.279eV) - 0.3361393E+00 ( 9.147eV) - 0.3302127E+00 ( 8.986eV) - 0.3085019E+00 ( 8.395eV) - 0.3010752E+00 ( 8.193eV) - 0.2971453E+00 ( 8.086eV) - 0.2839195E+00 ( 7.726eV) - 0.2722640E+00 ( 7.409eV) - 0.2521459E+00 ( 6.861eV) - 0.2331443E+00 ( 6.344eV) - 0.2105777E+00 ( 5.730eV) - 0.2021285E+00 ( 5.500eV) - 0.1748307E+00 ( 4.757eV) - 0.1715214E+00 ( 4.667eV) - 0.1687203E+00 ( 4.591eV) - 0.1309212E+00 ( 3.563eV) - -0.7401037E-01 ( -2.014eV) - -0.8337107E-01 ( -2.269eV) - -0.1369508E+00 ( -3.727eV) - -0.1464061E+00 ( -3.984eV) - -0.1593251E+00 ( -4.335eV) - -0.1837097E+00 ( -4.999eV) - -0.1852543E+00 ( -5.041eV) - -0.2337932E+00 ( -6.362eV) - -0.2509497E+00 ( -6.829eV) - -0.2861872E+00 ( -7.788eV) - -0.2993569E+00 ( -8.146eV) - -0.4038487E+00 ( -10.989eV) + 0.6458881E+00 ( 17.576eV) + 0.5827157E+00 ( 15.857eV) + 0.5793568E+00 ( 15.765eV) + 0.5692678E+00 ( 15.491eV) + 0.5490153E+00 ( 14.940eV) + 0.5352265E+00 ( 14.564eV) + 0.5194821E+00 ( 14.136eV) + 0.5127022E+00 ( 13.951eV) + 0.5020109E+00 ( 13.661eV) + 0.4860955E+00 ( 13.227eV) + 0.4708750E+00 ( 12.813eV) + 0.4674029E+00 ( 12.719eV) + 0.4582231E+00 ( 12.469eV) + 0.4312343E+00 ( 11.735eV) + 0.4293383E+00 ( 11.683eV) + 0.4139203E+00 ( 11.263eV) + 0.4080448E+00 ( 11.104eV) + 0.3933513E+00 ( 10.704eV) + 0.3844135E+00 ( 10.461eV) + 0.3741624E+00 ( 10.182eV) + 0.3546440E+00 ( 9.650eV) + 0.3385302E+00 ( 9.212eV) + 0.3183267E+00 ( 8.662eV) + 0.3157281E+00 ( 8.591eV) + 0.2947801E+00 ( 8.021eV) + 0.2879890E+00 ( 7.837eV) + 0.2874658E+00 ( 7.822eV) + 0.2593211E+00 ( 7.057eV) + 0.2491550E+00 ( 6.780eV) + 0.2268397E+00 ( 6.173eV) + 0.2035559E+00 ( 5.539eV) + 0.1780153E+00 ( 4.844eV) + 0.1777571E+00 ( 4.837eV) + 0.1388528E+00 ( 3.778eV) + 0.1381636E+00 ( 3.760eV) + 0.8918449E-01 ( 2.427eV) + -0.4749041E-01 ( -1.292eV) + -0.9462967E-01 ( -2.575eV) + -0.1397385E+00 ( -3.803eV) + -0.1442021E+00 ( -3.924eV) + -0.1731341E+00 ( -4.711eV) + -0.1751270E+00 ( -4.765eV) + -0.1841818E+00 ( -5.012eV) + -0.2264399E+00 ( -6.162eV) + -0.2632492E+00 ( -7.163eV) + -0.3060488E+00 ( -8.328eV) + -0.3343821E+00 ( -9.099eV) + -0.4284941E+00 ( -11.660eV) - Total PSPW energy : -0.2089181987E+03 + Total PSPW energy : -0.2087692698E+03 === Spin Contamination === @@ -232782,44 +62705,878 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306659E+01 - main loop : 0.425178E+01 - epilogue : 0.400178E-01 - total : 0.735839E+01 - cputime/step: 0.157473E+00 ( 27 evalulations, 11 linesearches) + prologue : 0.305666E+01 + main loop : 0.153419E+02 + epilogue : 0.363941E-01 + total : 0.184350E+02 + cputime/step: 0.164967E+00 ( 93 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.362282E-01 0.134178E-02 - dot products : 0.718720E+00 0.266193E-01 - geodesic : 0.689048E+00 0.255203E-01 - ffm_dgemm : 0.142051E+00 0.526116E-02 - fmf_dgemm : 0.550363E+00 0.203838E-01 - m_diagonalize : 0.135291E-01 0.501076E-03 + FFTs : 0.113978E+00 0.122557E-02 + dot products : 0.309986E+01 0.333318E-01 + geodesic : 0.273924E+01 0.294542E-01 + ffm_dgemm : 0.505060E+00 0.543075E-02 + fmf_dgemm : 0.219867E+01 0.236416E-01 + m_diagonalize : 0.474994E-01 0.510746E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.956762E-01 0.354356E-02 - local pseudopotentials : 0.700951E-03 0.259611E-04 - non-local pseudopotentials : 0.961173E+00 0.355990E-01 - hartree potentials : 0.359201E-02 0.133038E-03 - ion-ion interaction : 0.590458E+00 0.218688E-01 - structure factors : 0.385778E-01 0.142881E-02 - phase factors : 0.479221E-04 0.177489E-05 - masking and packing : 0.154197E+00 0.571102E-02 - queue fft : 0.129121E+01 0.478225E-01 - queue fft (serial) : 0.693797E+00 0.256962E-01 - queue fft (message passing): 0.495466E+00 0.183506E-01 + exchange correlation : 0.327499E+00 0.352149E-02 + local pseudopotentials : 0.581980E-03 0.625785E-05 + non-local pseudopotentials : 0.418180E+01 0.449656E-01 + hartree potentials : 0.145323E-01 0.156262E-03 + ion-ion interaction : 0.147424E+01 0.158520E-01 + structure factors : 0.123947E+00 0.133276E-02 + phase factors : 0.660419E-04 0.710128E-06 + masking and packing : 0.428570E+00 0.460827E-02 + queue fft : 0.432057E+01 0.464577E-01 + queue fft (serial) : 0.230796E+01 0.248168E-01 + queue fft (message passing): 0.163862E+01 0.176196E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:11:11 2011 <<< -warning: line search wanted E= -208.920092 found E= -208.912139 Giving up search, set alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 08:19:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995443485061 48.00000000000000 4.5565149392245985E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.077 0.297 > + a2=< -0.031 10.984 -0.008 > + a3=< -1.381 -0.083 10.032 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.028 0.000 0.622 > + lattice: a= 6.643 b= 10.984 c= 10.127 + alpha= 90.491 beta= 95.273 gamma= 90.828 + omega= 735.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517931 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087709694E+03 -0.94270E-05 0.82944E-03 + 20 -0.2087709892E+03 -0.23211E-06 0.81131E-06 + 30 -0.2087709898E+03 -0.92826E-08 0.14119E-07 + 40 -0.2087709898E+03 -0.70339E-09 0.68441E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087709898E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2213941690E+02 ( 0.46124E+00/electron) + hartree energy : 0.4845392237E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248375299E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978494184E+03 ( -0.94214E+01/ion) + + kinetic (planewave) : 0.1478561896E+03 ( 0.30803E+01/electron) + V_local (planewave) : -0.1506882214E+03 ( -0.31393E+01/electron) + V_nl (planewave) : -0.4059709018E+01 ( -0.84577E-01/electron) + V_Coul (planewave) : 0.9690784474E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787668704E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502638479E+00 + + orbital energies: + 0.6472573E+00 ( 17.613eV) + 0.5833509E+00 ( 15.874eV) + 0.5805675E+00 ( 15.798eV) + 0.5693007E+00 ( 15.492eV) + 0.5491796E+00 ( 14.944eV) + 0.5357057E+00 ( 14.577eV) + 0.5197557E+00 ( 14.143eV) + 0.5129981E+00 ( 13.959eV) + 0.5020586E+00 ( 13.662eV) + 0.4857157E+00 ( 13.217eV) + 0.4713684E+00 ( 12.827eV) + 0.4676102E+00 ( 12.724eV) + 0.4582697E+00 ( 12.470eV) + 0.4322495E+00 ( 11.762eV) + 0.4291771E+00 ( 11.679eV) + 0.4137500E+00 ( 11.259eV) + 0.4083376E+00 ( 11.112eV) + 0.3939341E+00 ( 10.720eV) + 0.3842904E+00 ( 10.457eV) + 0.3746813E+00 ( 10.196eV) + 0.3550987E+00 ( 9.663eV) + 0.3392907E+00 ( 9.233eV) + 0.3186607E+00 ( 8.671eV) + 0.3158097E+00 ( 8.594eV) + 0.2948394E+00 ( 8.023eV) + 0.2881324E+00 ( 7.841eV) + 0.2874083E+00 ( 7.821eV) + 0.2590588E+00 ( 7.049eV) + 0.2495717E+00 ( 6.791eV) + 0.2273850E+00 ( 6.188eV) + 0.2038389E+00 ( 5.547eV) + 0.1784881E+00 ( 4.857eV) + 0.1778584E+00 ( 4.840eV) + 0.1395845E+00 ( 3.798eV) + 0.1383841E+00 ( 3.766eV) + 0.8949433E-01 ( 2.435eV) + -0.4695390E-01 ( -1.278eV) + -0.9437239E-01 ( -2.568eV) + -0.1394256E+00 ( -3.794eV) + -0.1435856E+00 ( -3.907eV) + -0.1727798E+00 ( -4.702eV) + -0.1744816E+00 ( -4.748eV) + -0.1843924E+00 ( -5.018eV) + -0.2262836E+00 ( -6.158eV) + -0.2626441E+00 ( -7.147eV) + -0.3053191E+00 ( -8.308eV) + -0.3343123E+00 ( -9.097eV) + -0.4282031E+00 ( -11.652eV) + + Total PSPW energy : -0.2087709898E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305843E+01 + main loop : 0.133492E+02 + epilogue : 0.361421E-01 + total : 0.164438E+02 + cputime/step: 0.157049E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.103638E+00 0.121928E-02 + dot products : 0.274726E+01 0.323206E-01 + geodesic : 0.238588E+01 0.280691E-01 + ffm_dgemm : 0.460070E+00 0.541259E-02 + fmf_dgemm : 0.186527E+01 0.219444E-01 + m_diagonalize : 0.431545E-01 0.507700E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299750E+00 0.352647E-02 + local pseudopotentials : 0.610113E-03 0.717780E-05 + non-local pseudopotentials : 0.354460E+01 0.417011E-01 + hartree potentials : 0.131133E-01 0.154274E-03 + ion-ion interaction : 0.118067E+01 0.138903E-01 + structure factors : 0.103394E+00 0.121639E-02 + phase factors : 0.638962E-04 0.751720E-06 + masking and packing : 0.380307E+00 0.447420E-02 + queue fft : 0.386326E+01 0.454501E-01 + queue fft (serial) : 0.209182E+01 0.246097E-01 + queue fft (message passing): 0.143431E+01 0.168743E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991856234066 48.00000000000001 8.1437659339655966E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.077 0.276 > + a2=< -0.031 10.985 -0.009 > + a3=< -1.383 -0.084 10.033 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.623 > + lattice: a= 6.642 b= 10.985 c= 10.128 + alpha= 90.500 beta= 95.458 gamma= 90.825 + omega= 735.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514136 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087677770E+03 -0.40799E-05 0.37414E-03 + 20 -0.2087677857E+03 -0.10545E-06 0.36629E-06 + 30 -0.2087677859E+03 -0.41849E-08 0.69736E-08 + 40 -0.2087677860E+03 -0.70013E-09 0.25619E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087677860E+03 ( -0.99413E+01/ion) + total orbital energy: 0.2216098975E+02 ( 0.46169E+00/electron) + hartree energy : 0.4844826236E+02 ( 0.10093E+01/electron) + exc-corr energy : -0.5248503287E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978737661E+03 ( -0.94226E+01/ion) + + kinetic (planewave) : 0.1478646292E+03 ( 0.30805E+01/electron) + V_local (planewave) : -0.1506615372E+03 ( -0.31388E+01/electron) + V_nl (planewave) : -0.4060341304E+01 ( -0.84590E-01/electron) + V_Coul (planewave) : 0.9689652472E+02 ( 0.20187E+01/electron) + V_xc. (planewave) : -0.6787828563E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8501264983E+00 + + orbital energies: + 0.6479000E+00 ( 17.630eV) + 0.5837101E+00 ( 15.884eV) + 0.5812112E+00 ( 15.816eV) + 0.5692122E+00 ( 15.489eV) + 0.5491193E+00 ( 14.942eV) + 0.5360286E+00 ( 14.586eV) + 0.5202169E+00 ( 14.156eV) + 0.5134992E+00 ( 13.973eV) + 0.5022777E+00 ( 13.668eV) + 0.4857427E+00 ( 13.218eV) + 0.4716166E+00 ( 12.833eV) + 0.4678234E+00 ( 12.730eV) + 0.4584237E+00 ( 12.474eV) + 0.4329108E+00 ( 11.780eV) + 0.4291603E+00 ( 11.678eV) + 0.4138483E+00 ( 11.261eV) + 0.4087745E+00 ( 11.123eV) + 0.3941727E+00 ( 10.726eV) + 0.3842784E+00 ( 10.457eV) + 0.3747865E+00 ( 10.199eV) + 0.3554944E+00 ( 9.674eV) + 0.3398107E+00 ( 9.247eV) + 0.3187689E+00 ( 8.674eV) + 0.3158518E+00 ( 8.595eV) + 0.2950878E+00 ( 8.030eV) + 0.2886061E+00 ( 7.853eV) + 0.2870550E+00 ( 7.811eV) + 0.2589011E+00 ( 7.045eV) + 0.2499027E+00 ( 6.800eV) + 0.2277686E+00 ( 6.198eV) + 0.2039405E+00 ( 5.550eV) + 0.1789423E+00 ( 4.869eV) + 0.1777823E+00 ( 4.838eV) + 0.1400208E+00 ( 3.810eV) + 0.1385419E+00 ( 3.770eV) + 0.8959517E-01 ( 2.438eV) + -0.4665189E-01 ( -1.269eV) + -0.9428364E-01 ( -2.566eV) + -0.1392874E+00 ( -3.790eV) + -0.1432329E+00 ( -3.898eV) + -0.1725618E+00 ( -4.696eV) + -0.1740997E+00 ( -4.738eV) + -0.1845501E+00 ( -5.022eV) + -0.2262208E+00 ( -6.156eV) + -0.2622360E+00 ( -7.136eV) + -0.3048536E+00 ( -8.296eV) + -0.3342931E+00 ( -9.097eV) + -0.4280177E+00 ( -11.647eV) + + Total PSPW energy : -0.2087677860E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306114E+01 + main loop : 0.130131E+02 + epilogue : 0.378129E-01 + total : 0.161121E+02 + cputime/step: 0.162664E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.998905E-01 0.124863E-02 + dot products : 0.274712E+01 0.343390E-01 + geodesic : 0.225065E+01 0.281331E-01 + ffm_dgemm : 0.439315E+00 0.549144E-02 + fmf_dgemm : 0.178286E+01 0.222857E-01 + m_diagonalize : 0.412936E-01 0.516170E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282120E+00 0.352651E-02 + local pseudopotentials : 0.580072E-03 0.725091E-05 + non-local pseudopotentials : 0.355719E+01 0.444648E-01 + hartree potentials : 0.133152E-01 0.166440E-03 + ion-ion interaction : 0.117952E+01 0.147440E-01 + structure factors : 0.103678E+00 0.129597E-02 + phase factors : 0.600815E-04 0.751019E-06 + masking and packing : 0.364311E+00 0.455389E-02 + queue fft : 0.371276E+01 0.464096E-01 + queue fft (serial) : 0.197744E+01 0.247180E-01 + queue fft (message passing): 0.140578E+01 0.175722E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992603200124 47.99999999999999 7.3967998758917020E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.077 0.297 > + a2=< -0.031 10.984 -0.008 > + a3=< -1.381 -0.083 10.032 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.028 0.000 0.622 > + lattice: a= 6.643 b= 10.984 c= 10.127 + alpha= 90.491 beta= 95.273 gamma= 90.828 + omega= 735.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517931 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087710589E+03 -0.40298E-05 0.37104E-03 + 20 -0.2087710674E+03 -0.10068E-06 0.35831E-06 + 30 -0.2087710676E+03 -0.40449E-08 0.63571E-08 + 40 -0.2087710676E+03 -0.66076E-09 0.23962E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087710676E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2213908175E+02 ( 0.46123E+00/electron) + hartree energy : 0.4845384356E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248375934E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978492433E+03 ( -0.94214E+01/ion) + + kinetic (planewave) : 0.1478562425E+03 ( 0.30803E+01/electron) + V_local (planewave) : -0.1506883578E+03 ( -0.31393E+01/electron) + V_nl (planewave) : -0.4059793226E+01 ( -0.84579E-01/electron) + V_Coul (planewave) : 0.9690768712E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787669680E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502661682E+00 + + orbital energies: + 0.6472604E+00 ( 17.613eV) + 0.5833571E+00 ( 15.874eV) + 0.5805710E+00 ( 15.798eV) + 0.5693125E+00 ( 15.492eV) + 0.5491967E+00 ( 14.945eV) + 0.5356980E+00 ( 14.577eV) + 0.5197593E+00 ( 14.143eV) + 0.5129859E+00 ( 13.959eV) + 0.5020401E+00 ( 13.661eV) + 0.4857110E+00 ( 13.217eV) + 0.4713488E+00 ( 12.826eV) + 0.4675871E+00 ( 12.724eV) + 0.4582898E+00 ( 12.471eV) + 0.4322458E+00 ( 11.762eV) + 0.4291734E+00 ( 11.678eV) + 0.4137350E+00 ( 11.258eV) + 0.4083441E+00 ( 11.112eV) + 0.3939517E+00 ( 10.720eV) + 0.3842853E+00 ( 10.457eV) + 0.3746724E+00 ( 10.195eV) + 0.3550906E+00 ( 9.663eV) + 0.3392781E+00 ( 9.232eV) + 0.3186708E+00 ( 8.672eV) + 0.3158216E+00 ( 8.594eV) + 0.2948260E+00 ( 8.023eV) + 0.2881068E+00 ( 7.840eV) + 0.2873963E+00 ( 7.821eV) + 0.2590362E+00 ( 7.049eV) + 0.2495814E+00 ( 6.792eV) + 0.2273598E+00 ( 6.187eV) + 0.2038366E+00 ( 5.547eV) + 0.1784593E+00 ( 4.856eV) + 0.1778773E+00 ( 4.840eV) + 0.1395995E+00 ( 3.799eV) + 0.1383729E+00 ( 3.765eV) + 0.8950253E-01 ( 2.436eV) + -0.4694636E-01 ( -1.277eV) + -0.9437487E-01 ( -2.568eV) + -0.1394277E+00 ( -3.794eV) + -0.1435702E+00 ( -3.907eV) + -0.1728058E+00 ( -4.702eV) + -0.1744698E+00 ( -4.748eV) + -0.1844178E+00 ( -5.018eV) + -0.2262657E+00 ( -6.157eV) + -0.2626664E+00 ( -7.148eV) + -0.3053518E+00 ( -8.309eV) + -0.3342980E+00 ( -9.097eV) + -0.4282057E+00 ( -11.652eV) + + Total PSPW energy : -0.2087710676E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307074E+01 + main loop : 0.127177E+02 + epilogue : 0.372779E-01 + total : 0.158258E+02 + cputime/step: 0.158972E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.989714E-01 0.123714E-02 + dot products : 0.262194E+01 0.327743E-01 + geodesic : 0.227503E+01 0.284379E-01 + ffm_dgemm : 0.435466E+00 0.544333E-02 + fmf_dgemm : 0.175107E+01 0.218884E-01 + m_diagonalize : 0.409274E-01 0.511593E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282339E+00 0.352924E-02 + local pseudopotentials : 0.629902E-03 0.787377E-05 + non-local pseudopotentials : 0.336139E+01 0.420174E-01 + hartree potentials : 0.127168E-01 0.158960E-03 + ion-ion interaction : 0.117970E+01 0.147462E-01 + structure factors : 0.101081E+00 0.126351E-02 + phase factors : 0.748634E-04 0.935793E-06 + masking and packing : 0.366420E+00 0.458024E-02 + queue fft : 0.366914E+01 0.458642E-01 + queue fft (serial) : 0.197561E+01 0.246951E-01 + queue fft (message passing): 0.137562E+01 0.171952E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:59 2011 <<< +warning: line search wanted E= -208.774014 found E= -208.769270 changed step and alpha -------- - Step 169 + Step 51 -------- @@ -232830,45 +63587,45 @@ warning: line search wanted E= -208.920092 found E= -208.912139 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14321589 5.12796372 3.38619615 - 2 Si 14.0000 3.98100342 6.27336205 6.98170735 - 3 Si 14.0000 1.03837415 10.10250348 4.23479351 - 4 Si 14.0000 4.08584516 1.29882229 6.13310999 + 1 Si 14.0000 1.06746862 5.22479546 3.13130460 + 2 Si 14.0000 4.15605856 5.59930318 7.18926039 + 3 Si 14.0000 1.32906386 9.66193986 4.16570612 + 4 Si 14.0000 3.89446332 1.16215877 6.15485887 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68440626 8.26651971 8.85121244 - 7 Mg 12.0000 4.43981305 3.13480606 1.51669106 - 8 O 8.0000 0.43800470 8.52425749 1.82004283 - 9 O 8.0000 4.68621461 2.87706829 8.54786067 - 10 O 8.0000 3.42899053 7.02140573 4.01435896 - 11 O 8.0000 1.69522878 4.37992004 6.35354454 - 12 O 8.0000 1.57157953 4.62237460 0.55616252 - 13 O 8.0000 3.55263978 6.77895117 9.81174098 - 14 O 8.0000 1.75481564 1.48065751 2.49584509 - 15 O 8.0000 3.36940368 9.92066826 7.87205841 - 16 O 8.0000 4.42619860 10.78137362 3.79770033 - 17 O 8.0000 0.69802071 0.61995215 6.57020317 - 18 O 8.0000 -0.01495105 7.71520473 5.77328190 - 19 O 8.0000 5.13917036 3.68612104 4.59462160 - 20 H 1.0000 4.72638369 7.46418756 2.46869745 - 21 H 1.0000 0.39783562 3.93713821 7.89920605 + 6 Mg 12.0000 0.74328472 7.64378588 8.79319354 + 7 Mg 12.0000 4.48024246 3.18031276 1.52737146 + 8 O 8.0000 0.70026791 8.24252562 1.66204324 + 9 O 8.0000 4.52325927 2.58157302 8.65852176 + 10 O 8.0000 3.65329537 6.68805848 3.85547818 + 11 O 8.0000 1.57023181 4.13604016 6.46508681 + 12 O 8.0000 1.69679474 4.48888959 0.23657070 + 13 O 8.0000 3.52673243 6.33520905 10.08399429 + 14 O 8.0000 1.42205350 1.44386292 2.69096446 + 15 O 8.0000 3.80147367 9.38023572 7.62960053 + 16 O 8.0000 4.46187193 10.47651651 3.51172959 + 17 O 8.0000 0.76165525 0.34758213 6.80883540 + 18 O 8.0000 0.05256683 7.28862206 5.58323578 + 19 O 8.0000 5.17096035 3.53547658 4.73732921 + 20 H 1.0000 4.68404280 8.23627991 4.00385424 + 21 H 1.0000 0.53948438 2.58781873 6.31671075 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.209 gamma= 93.702 - omega= 725.9 + a1=< 6.636 -0.077 0.297 > + a2=< -0.031 10.984 -0.008 > + a3=< -1.381 -0.083 10.032 > + a= 6.643 b= 10.984 c= 10.127 + alpha= 90.491 beta= 95.273 gamma= 90.828 + omega= 735.7 reciprocal lattice vectors in a.u. - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.028 0.000 0.622 > Atomic Mass ----------- @@ -232907,33 +63664,8 @@ warning: line search wanted E= -208.920092 found E= -208.912139 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:11:11 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:19:59 2011 <<< ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs @@ -232992,20 +63724,20 @@ warning: line search wanted E= -208.920092 found E= -208.912139 Giving up se supercell: cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.209 gamma= 93.702 - omega= 725.9 + lattice: a1=< 6.636 -0.077 0.297 > + a2=< -0.031 10.984 -0.008 > + a3=< -1.381 -0.083 10.032 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.028 0.000 0.622 > + lattice: a= 6.643 b= 10.984 c= 10.127 + alpha= 90.491 beta= 95.273 gamma= 90.828 + omega= 735.7 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563503 + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517931 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -233020,83 +63752,82 @@ warning: line search wanted E= -208.920092 found E= -208.912139 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:11:14 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:19:59 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089181451E+03 -0.38601E-08 0.94500E-06 - 20 -0.2089181451E+03 -0.96584E-09 0.86186E-10 + 10 -0.2087710676E+03 -0.27359E-09 0.27833E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:11:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:20:00 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089181451E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245391963E+02 ( 0.46779E+00/electron) - hartree energy : 0.4523240489E+02 ( 0.94234E+00/electron) - exc-corr energy : -0.5270041742E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015840836E+03 ( -0.95992E+01/ion) + total energy : -0.2087710676E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2213908192E+02 ( 0.46123E+00/electron) + hartree energy : 0.4845384373E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248375936E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978492433E+03 ( -0.94214E+01/ion) - kinetic (planewave) : 0.1487826503E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445176109E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4131088360E+01 ( -0.86064E-01/electron) - V_Coul (planewave) : 0.9046480978E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6814484122E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490824059E+00 + kinetic (planewave) : 0.1478562424E+03 ( 0.30803E+01/electron) + V_local (planewave) : -0.1506883578E+03 ( -0.31393E+01/electron) + V_nl (planewave) : -0.4059793348E+01 ( -0.84579E-01/electron) + V_Coul (planewave) : 0.9690768746E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787669683E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502661669E+00 orbital energies: - 0.6067613E+00 ( 16.511eV) - 0.5938857E+00 ( 16.161eV) - 0.5821390E+00 ( 15.841eV) - 0.5538520E+00 ( 15.071eV) - 0.5473452E+00 ( 14.894eV) - 0.5285587E+00 ( 14.383eV) - 0.5201151E+00 ( 14.153eV) - 0.5119643E+00 ( 13.931eV) - 0.4895332E+00 ( 13.321eV) - 0.4830291E+00 ( 13.144eV) - 0.4628065E+00 ( 12.594eV) - 0.4610966E+00 ( 12.547eV) - 0.4545496E+00 ( 12.369eV) - 0.4434996E+00 ( 12.068eV) - 0.4341434E+00 ( 11.814eV) - 0.4321479E+00 ( 11.759eV) - 0.4063040E+00 ( 11.056eV) - 0.4050470E+00 ( 11.022eV) - 0.3872289E+00 ( 10.537eV) - 0.3527484E+00 ( 9.599eV) - 0.3409660E+00 ( 9.278eV) - 0.3361165E+00 ( 9.146eV) - 0.3301706E+00 ( 8.984eV) - 0.3084664E+00 ( 8.394eV) - 0.3010429E+00 ( 8.192eV) - 0.2971271E+00 ( 8.085eV) - 0.2838825E+00 ( 7.725eV) - 0.2722434E+00 ( 7.408eV) - 0.2521157E+00 ( 6.860eV) - 0.2331241E+00 ( 6.344eV) - 0.2105442E+00 ( 5.729eV) - 0.2021210E+00 ( 5.500eV) - 0.1747924E+00 ( 4.756eV) - 0.1714862E+00 ( 4.666eV) - 0.1686755E+00 ( 4.590eV) - 0.1308886E+00 ( 3.562eV) - -0.7405598E-01 ( -2.015eV) - -0.8342249E-01 ( -2.270eV) - -0.1369835E+00 ( -3.728eV) - -0.1464501E+00 ( -3.985eV) - -0.1593815E+00 ( -4.337eV) - -0.1837403E+00 ( -5.000eV) - -0.1852882E+00 ( -5.042eV) - -0.2338234E+00 ( -6.363eV) - -0.2509686E+00 ( -6.829eV) - -0.2861940E+00 ( -7.788eV) - -0.2993815E+00 ( -8.147eV) - -0.4038691E+00 ( -10.990eV) + 0.6472605E+00 ( 17.613eV) + 0.5833571E+00 ( 15.874eV) + 0.5805710E+00 ( 15.798eV) + 0.5693125E+00 ( 15.492eV) + 0.5491967E+00 ( 14.945eV) + 0.5356980E+00 ( 14.577eV) + 0.5197593E+00 ( 14.143eV) + 0.5129859E+00 ( 13.959eV) + 0.5020401E+00 ( 13.661eV) + 0.4857110E+00 ( 13.217eV) + 0.4713488E+00 ( 12.826eV) + 0.4675871E+00 ( 12.724eV) + 0.4582898E+00 ( 12.471eV) + 0.4322458E+00 ( 11.762eV) + 0.4291734E+00 ( 11.678eV) + 0.4137350E+00 ( 11.258eV) + 0.4083441E+00 ( 11.112eV) + 0.3939517E+00 ( 10.720eV) + 0.3842853E+00 ( 10.457eV) + 0.3746724E+00 ( 10.195eV) + 0.3550906E+00 ( 9.663eV) + 0.3392781E+00 ( 9.232eV) + 0.3186708E+00 ( 8.672eV) + 0.3158216E+00 ( 8.594eV) + 0.2948260E+00 ( 8.023eV) + 0.2881068E+00 ( 7.840eV) + 0.2873963E+00 ( 7.821eV) + 0.2590362E+00 ( 7.049eV) + 0.2495814E+00 ( 6.792eV) + 0.2273598E+00 ( 6.187eV) + 0.2038366E+00 ( 5.547eV) + 0.1784593E+00 ( 4.856eV) + 0.1778773E+00 ( 4.840eV) + 0.1395995E+00 ( 3.799eV) + 0.1383729E+00 ( 3.765eV) + 0.8950253E-01 ( 2.436eV) + -0.4694633E-01 ( -1.277eV) + -0.9437485E-01 ( -2.568eV) + -0.1394277E+00 ( -3.794eV) + -0.1435702E+00 ( -3.907eV) + -0.1728058E+00 ( -4.702eV) + -0.1744698E+00 ( -4.748eV) + -0.1844178E+00 ( -5.018eV) + -0.2262657E+00 ( -6.157eV) + -0.2626664E+00 ( -7.148eV) + -0.3053518E+00 ( -8.309eV) + -0.3342980E+00 ( -9.097eV) + -0.4282057E+00 ( -11.652eV) - Total PSPW energy : -0.2089181451E+03 + Total PSPW energy : -0.2087710676E+03 === Spin Contamination === @@ -233132,32 +63863,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00329 0.00405 -0.00156 ) - 2 Si ( -0.00329 -0.00405 0.00156 ) - 3 Si ( 0.00489 0.00416 0.00125 ) - 4 Si ( -0.00489 -0.00416 -0.00125 ) + 1 Si ( -0.01069 0.00152 -0.01735 ) + 2 Si ( 0.01069 -0.00152 0.01735 ) + 3 Si ( -0.01418 0.01174 0.01189 ) + 4 Si ( 0.01418 -0.01174 -0.01189 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00176 0.00067 -0.00032 ) - 7 Mg ( 0.00176 -0.00067 0.00032 ) - 8 O ( 0.01197 -0.00364 -0.01967 ) - 9 O ( -0.01197 0.00364 0.01967 ) - 10 O ( 0.00377 0.01943 0.02744 ) - 11 O ( -0.00377 -0.01943 -0.02744 ) - 12 O ( -0.01221 0.00124 0.02848 ) - 13 O ( 0.01221 -0.00124 -0.02848 ) - 14 O ( -0.01479 -0.00618 0.00536 ) - 15 O ( 0.01479 0.00618 -0.00536 ) - 16 O ( -0.01836 0.01204 0.01969 ) - 17 O ( 0.01836 -0.01204 -0.01969 ) - 18 O ( 0.00204 -0.00579 0.00711 ) - 19 O ( -0.00204 0.00579 -0.00711 ) - 20 H ( 0.00210 0.00022 0.00103 ) - 21 H ( -0.00210 -0.00022 -0.00103 ) + 6 Mg ( 0.02080 0.01782 0.02222 ) + 7 Mg ( -0.02080 -0.01782 -0.02222 ) + 8 O ( -0.00264 0.00609 0.01611 ) + 9 O ( 0.00264 -0.00609 -0.01611 ) + 10 O ( -0.01661 -0.00352 0.06278 ) + 11 O ( 0.01661 0.00352 -0.06278 ) + 12 O ( 0.00932 0.01322 0.04074 ) + 13 O ( -0.00932 -0.01322 -0.04074 ) + 14 O ( 0.02291 0.01220 -0.00618 ) + 15 O ( -0.02291 -0.01220 0.00618 ) + 16 O ( -0.01277 0.02701 0.04022 ) + 17 O ( 0.01277 -0.02701 -0.04022 ) + 18 O ( -0.00689 0.00030 0.00763 ) + 19 O ( 0.00689 -0.00030 -0.00763 ) + 20 H ( -0.00007 0.00131 -0.03343 ) + 21 H ( 0.00007 -0.00131 0.03343 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.891611E-01 - |F|/nion = 0.424577E-02 - max|Fatom|= 0.338342E-01 ( 1.740eV/Angstrom) + |F| = 0.161510E+00 + |F|/nion = 0.769093E-02 + max|Fatom|= 0.650336E-01 ( 3.344eV/Angstrom) pseudopotential is not correctly formatted: @@ -233184,23 +63915,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03479 0.01553 -0.01288 ) - ( 0.02395 0.03326 -0.00596 ) - ( -0.01395 -0.00408 0.00692 ) + S = ( 0.01351 0.02398 -0.07128 ) + ( 0.03059 0.00863 -0.04750 ) + ( -0.08320 -0.04226 0.11622 ) =================================================== - |S| = 0.59929E-01 - pressure = 0.250E-01 au - = 0.735E+01 Mbar - = 0.735E+03 GPa - = 0.726E+07 atm + |S| = 0.17697E+00 + pressure = 0.461E-01 au + = 0.136E+02 Mbar + = 0.136E+04 GPa + = 0.134E+08 atm - dE/da = 0.03222 - dE/db = 0.03288 - dE/dc = 0.00826 - dE/dalpha = 0.06671 - dE/dbeta = 0.11675 - dE/dgamma = -0.17468 + dE/da = 0.00943 + dE/db = 0.00859 + dE/dc = 0.12524 + dE/dalpha = 0.47745 + dE/dbeta = 0.55603 + dE/dgamma = -0.19875 output psi filename:/scratch/talc3/talc3.movecs @@ -233209,53 +63940,48 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.306547E+01 - main loop : 0.925014E+01 - epilogue : 0.406282E-01 - total : 0.123562E+02 - cputime/step: 0.308338E+00 ( 30 evalulations, 13 linesearches) + prologue : 0.223664E+00 + main loop : 0.558008E+01 + epilogue : 0.367870E-01 + total : 0.584053E+01 + cputime/step: 0.139502E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.673299E-01 0.224433E-02 - dot products : 0.991872E+00 0.330624E-01 - geodesic : 0.770708E+00 0.256903E-01 - ffm_dgemm : 0.167433E+00 0.558110E-02 - fmf_dgemm : 0.644669E+00 0.214890E-01 - m_diagonalize : 0.163434E-01 0.544779E-03 + FFTs : 0.333695E-01 0.834239E-02 + dot products : 0.364362E+00 0.910904E-01 + geodesic : 0.463412E-01 0.115853E-01 + ffm_dgemm : 0.143590E-01 0.358975E-02 + fmf_dgemm : 0.422778E-01 0.105695E-01 + m_diagonalize : 0.242591E-02 0.606477E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.106395E+00 0.354649E-02 - local pseudopotentials : 0.552225E-02 0.184075E-03 - non-local pseudopotentials : 0.135856E+01 0.452853E-01 - hartree potentials : 0.409889E-02 0.136630E-03 - ion-ion interaction : 0.153483E+01 0.511610E-01 - structure factors : 0.566461E-01 0.188820E-02 - phase factors : 0.479221E-04 0.159740E-05 - masking and packing : 0.185648E+00 0.618828E-02 - queue fft : 0.143224E+01 0.477415E-01 - queue fft (serial) : 0.771116E+00 0.257039E-01 - queue fft (message passing): 0.548260E+00 0.182753E-01 + exchange correlation : 0.141294E-01 0.353235E-02 + local pseudopotentials : 0.438809E-02 0.109702E-02 + non-local pseudopotentials : 0.587726E+00 0.146932E+00 + hartree potentials : 0.669956E-03 0.167489E-03 + ion-ion interaction : 0.123957E+01 0.309891E+00 + structure factors : 0.329332E-01 0.823331E-02 + phase factors : 0.560284E-04 0.140071E-04 + masking and packing : 0.458190E-01 0.114548E-01 + queue fft : 0.187467E+00 0.468667E-01 + queue fft (serial) : 0.997305E-01 0.249326E-01 + queue fft (message passing): 0.712512E-01 0.178128E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:11:23 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:20:04 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 169 -208.91814510 1.8D-03 0.29027 0.10201 0.00004 0.00034 12043.0 - ok ok +@ 51 -208.77106764 -4.7D-05 0.65303 0.18836 0.00122 0.01026 4309.1 + - Forcing step in negative mode 1 eval=-1.0D+02 grad= 2.7D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-3.3D+01 grad=-2.2D-02 step= 9.0D-03 - Taking step in negative mode 3 eval=-7.4D+00 grad=-2.8D-01 step= 3.8D-02 - Taking step in negative mode 4 eval=-5.2D+00 grad=-1.4D-01 step= 2.6D-02 - Taking step in negative mode 5 eval=-4.7D+00 grad= 1.1D-01 step=-2.3D-02 - Limiting step in negative mode 6 eval=-2.1D-01 grad=-2.7D-02 step= 9.0D-02 - Restricting overall step due to uphill motion. alpha= 0.50 + Taking step in negative mode 1 eval=-6.6D+00 grad= 1.1D-01 step=-1.7D-02 + Restricting overall step due to large component. alpha= 0.33 **************************************************** * * * NWPW PSPW Calculation * @@ -233271,7 +63997,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:11:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:20:04 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -233301,7 +64027,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991817974949 47.99999999999999 8.1820250507291803E-005 + 47.99973621141255 48.00000000000001 2.6378858745346179E-004 number of processors used: 1 processor grid : 1 x 1 @@ -233358,20 +64084,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.633 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.255 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.121 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.244 c= 9.718 - alpha= 86.596 beta= 92.118 gamma= 93.723 - omega= 725.6 + lattice: a1=< 6.635 -0.078 0.380 > + a2=< -0.032 10.982 -0.005 > + a3=< -1.374 -0.079 10.027 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.036 0.000 0.622 > + lattice: a= 6.646 b= 10.982 c= 10.121 + alpha= 90.453 beta= 94.523 gamma= 90.843 + omega= 736.3 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62573979 + madelung= 1.62544249 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -233386,28851 +64112,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:11:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:20:08 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089090940E+03 -0.52912E-03 0.11120E+00 - 20 -0.2089100494E+03 -0.91934E-05 0.28456E-04 - 30 -0.2089100673E+03 -0.16263E-06 0.36690E-06 - 40 -0.2089100676E+03 -0.24265E-08 0.77253E-08 - 50 -0.2089100676E+03 -0.70254E-09 0.33286E-10 + 10 -0.2087645377E+03 -0.89689E-04 0.93306E-02 + 20 -0.2087647210E+03 -0.21814E-05 0.71218E-05 + 30 -0.2087647262E+03 -0.79584E-07 0.12947E-06 + 40 -0.2087647264E+03 -0.19894E-08 0.66045E-08 + 50 -0.2087647264E+03 -0.72625E-09 0.42233E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:11:41 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:20:23 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089100676E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2245840595E+02 ( 0.46788E+00/electron) - hartree energy : 0.4563390737E+02 ( 0.95071E+00/electron) - exc-corr energy : -0.5270811174E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2011831502E+03 ( -0.95802E+01/ion) + total energy : -0.2087647264E+03 ( -0.99412E+01/ion) + total orbital energy: 0.2205362344E+02 ( 0.45945E+00/electron) + hartree energy : 0.4847932930E+02 ( 0.10100E+01/electron) + exc-corr energy : -0.5247911364E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977307018E+03 ( -0.94157E+01/ion) - kinetic (planewave) : 0.1488494342E+03 ( 0.31010E+01/electron) - V_local (planewave) : -0.1453154310E+03 ( -0.30274E+01/electron) - V_nl (planewave) : -0.4186716248E+01 ( -0.87223E-01/electron) - V_Coul (planewave) : 0.9126781474E+02 ( 0.19014E+01/electron) - V_xc. (planewave) : -0.6815669574E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491199777E+00 + kinetic (planewave) : 0.1477997235E+03 ( 0.30792E+01/electron) + V_local (planewave) : -0.1507944608E+03 ( -0.31416E+01/electron) + V_nl (planewave) : -0.4039502952E+01 ( -0.84156E-01/electron) + V_Coul (planewave) : 0.9695865859E+02 ( 0.20200E+01/electron) + V_xc. (planewave) : -0.6787079489E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8507871129E+00 orbital energies: - 0.6092000E+00 ( 16.577eV) - 0.5956006E+00 ( 16.207eV) - 0.5842781E+00 ( 15.899eV) - 0.5511999E+00 ( 14.999eV) - 0.5507609E+00 ( 14.987eV) - 0.5280446E+00 ( 14.369eV) - 0.5276675E+00 ( 14.359eV) - 0.5171061E+00 ( 14.071eV) - 0.4878940E+00 ( 13.276eV) - 0.4856961E+00 ( 13.217eV) - 0.4684399E+00 ( 12.747eV) - 0.4668667E+00 ( 12.704eV) - 0.4583869E+00 ( 12.473eV) - 0.4383780E+00 ( 11.929eV) - 0.4337536E+00 ( 11.803eV) - 0.4283301E+00 ( 11.656eV) - 0.4056109E+00 ( 11.037eV) - 0.4028431E+00 ( 10.962eV) - 0.3856686E+00 ( 10.495eV) - 0.3522998E+00 ( 9.587eV) - 0.3458642E+00 ( 9.412eV) - 0.3338476E+00 ( 9.085eV) - 0.3272841E+00 ( 8.906eV) - 0.3145650E+00 ( 8.560eV) - 0.3060947E+00 ( 8.329eV) - 0.2977271E+00 ( 8.102eV) - 0.2790625E+00 ( 7.594eV) - 0.2707264E+00 ( 7.367eV) - 0.2501424E+00 ( 6.807eV) - 0.2306274E+00 ( 6.276eV) - 0.2125717E+00 ( 5.784eV) - 0.1971296E+00 ( 5.364eV) - 0.1715157E+00 ( 4.667eV) - 0.1695526E+00 ( 4.614eV) - 0.1645301E+00 ( 4.477eV) - 0.1253032E+00 ( 3.410eV) - -0.7465733E-01 ( -2.032eV) - -0.7560163E-01 ( -2.057eV) - -0.1370074E+00 ( -3.728eV) - -0.1476551E+00 ( -4.018eV) - -0.1575523E+00 ( -4.287eV) - -0.1825084E+00 ( -4.966eV) - -0.1851306E+00 ( -5.038eV) - -0.2353288E+00 ( -6.404eV) - -0.2495541E+00 ( -6.791eV) - -0.2894574E+00 ( -7.877eV) - -0.3032022E+00 ( -8.251eV) - -0.4077113E+00 ( -11.094eV) + 0.6435408E+00 ( 17.512eV) + 0.5820421E+00 ( 15.838eV) + 0.5774158E+00 ( 15.712eV) + 0.5695331E+00 ( 15.498eV) + 0.5491319E+00 ( 14.943eV) + 0.5345804E+00 ( 14.547eV) + 0.5186198E+00 ( 14.112eV) + 0.5116811E+00 ( 13.924eV) + 0.5021380E+00 ( 13.664eV) + 0.4867685E+00 ( 13.246eV) + 0.4700590E+00 ( 12.791eV) + 0.4669915E+00 ( 12.708eV) + 0.4580468E+00 ( 12.464eV) + 0.4300674E+00 ( 11.703eV) + 0.4289971E+00 ( 11.674eV) + 0.4143606E+00 ( 11.275eV) + 0.4070110E+00 ( 11.075eV) + 0.3925792E+00 ( 10.683eV) + 0.3846703E+00 ( 10.467eV) + 0.3731134E+00 ( 10.153eV) + 0.3537636E+00 ( 9.626eV) + 0.3368921E+00 ( 9.167eV) + 0.3179244E+00 ( 8.651eV) + 0.3154315E+00 ( 8.583eV) + 0.2943643E+00 ( 8.010eV) + 0.2892534E+00 ( 7.871eV) + 0.2860569E+00 ( 7.784eV) + 0.2600801E+00 ( 7.077eV) + 0.2485930E+00 ( 6.765eV) + 0.2257549E+00 ( 6.143eV) + 0.2031095E+00 ( 5.527eV) + 0.1785112E+00 ( 4.858eV) + 0.1763378E+00 ( 4.798eV) + 0.1381141E+00 ( 3.758eV) + 0.1378047E+00 ( 3.750eV) + 0.8861613E-01 ( 2.411eV) + -0.4856312E-01 ( -1.321eV) + -0.9513861E-01 ( -2.589eV) + -0.1402358E+00 ( -3.816eV) + -0.1453312E+00 ( -3.955eV) + -0.1735840E+00 ( -4.723eV) + -0.1764941E+00 ( -4.803eV) + -0.1835205E+00 ( -4.994eV) + -0.2268324E+00 ( -6.172eV) + -0.2643711E+00 ( -7.194eV) + -0.3077016E+00 ( -8.373eV) + -0.3343131E+00 ( -9.097eV) + -0.4290582E+00 ( -11.675eV) - Total PSPW energy : -0.2089100676E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307836E+01 - main loop : 0.148251E+02 - epilogue : 0.401101E-01 - total : 0.179436E+02 - cputime/step: 0.149749E+00 ( 99 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.123541E+00 0.124789E-02 - dot products : 0.274407E+01 0.277179E-01 - geodesic : 0.290302E+01 0.293234E-01 - ffm_dgemm : 0.547327E+00 0.552856E-02 - fmf_dgemm : 0.212951E+01 0.215102E-01 - m_diagonalize : 0.511580E-01 0.516747E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.351320E+00 0.354868E-02 - local pseudopotentials : 0.632048E-03 0.638432E-05 - non-local pseudopotentials : 0.336167E+01 0.339562E-01 - hartree potentials : 0.132310E-01 0.133647E-03 - ion-ion interaction : 0.147625E+01 0.149116E-01 - structure factors : 0.111289E+00 0.112413E-02 - phase factors : 0.498295E-04 0.503328E-06 - masking and packing : 0.523511E+00 0.528799E-02 - queue fft : 0.467293E+01 0.472013E-01 - queue fft (serial) : 0.254129E+01 0.256696E-01 - queue fft (message passing): 0.176467E+01 0.178249E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:11:41 2011 <<< - Line search: - step= 0.50 grad=-2.2D-02 hess= 7.6D-02 energy= -208.910068 mode=bracket - new step= 0.14 predicted energy= -208.919699 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:11:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.242 0.112 > - a3=< -1.265 0.454 9.627 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.183 gamma= 93.708 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62566503 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:11:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089174301E+03 -0.27063E-03 0.56714E-01 - 20 -0.2089179209E+03 -0.48580E-05 0.14575E-04 - 30 -0.2089179306E+03 -0.93167E-07 0.20459E-06 - 40 -0.2089179308E+03 -0.14004E-08 0.44557E-08 - 50 -0.2089179308E+03 -0.90505E-09 0.38850E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:11:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089179308E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245568720E+02 ( 0.46783E+00/electron) - hartree energy : 0.4533851786E+02 ( 0.94455E+00/electron) - exc-corr energy : -0.5270249664E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2014806909E+03 ( -0.95943E+01/ion) - - kinetic (planewave) : 0.1487998916E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1447238577E+03 ( -0.30151E+01/electron) - V_nl (planewave) : -0.4149294981E+01 ( -0.86444E-01/electron) - V_Coul (planewave) : 0.9067703571E+02 ( 0.18891E+01/electron) - V_xc. (planewave) : -0.6814808743E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8490880137E+00 - - orbital energies: - 0.6073326E+00 ( 16.526eV) - 0.5943143E+00 ( 16.172eV) - 0.5825237E+00 ( 15.851eV) - 0.5527373E+00 ( 15.041eV) - 0.5484133E+00 ( 14.923eV) - 0.5284856E+00 ( 14.381eV) - 0.5220550E+00 ( 14.206eV) - 0.5138851E+00 ( 13.984eV) - 0.4890194E+00 ( 13.307eV) - 0.4836113E+00 ( 13.160eV) - 0.4641864E+00 ( 12.631eV) - 0.4627179E+00 ( 12.591eV) - 0.4557953E+00 ( 12.403eV) - 0.4419892E+00 ( 12.027eV) - 0.4343803E+00 ( 11.820eV) - 0.4310962E+00 ( 11.731eV) - 0.4052937E+00 ( 11.029eV) - 0.4049586E+00 ( 11.020eV) - 0.3872604E+00 ( 10.538eV) - 0.3524800E+00 ( 9.592eV) - 0.3423584E+00 ( 9.316eV) - 0.3353011E+00 ( 9.124eV) - 0.3292832E+00 ( 8.960eV) - 0.3099950E+00 ( 8.435eV) - 0.3025385E+00 ( 8.233eV) - 0.2974810E+00 ( 8.095eV) - 0.2827875E+00 ( 7.695eV) - 0.2717854E+00 ( 7.396eV) - 0.2516589E+00 ( 6.848eV) - 0.2324433E+00 ( 6.325eV) - 0.2111849E+00 ( 5.747eV) - 0.2006675E+00 ( 5.460eV) - 0.1738214E+00 ( 4.730eV) - 0.1704137E+00 ( 4.637eV) - 0.1678937E+00 ( 4.569eV) - 0.1292304E+00 ( 3.517eV) - -0.7423200E-01 ( -2.020eV) - -0.8118028E-01 ( -2.209eV) - -0.1371431E+00 ( -3.732eV) - -0.1465717E+00 ( -3.988eV) - -0.1588103E+00 ( -4.321eV) - -0.1833750E+00 ( -4.990eV) - -0.1851645E+00 ( -5.039eV) - -0.2342080E+00 ( -6.373eV) - -0.2504692E+00 ( -6.816eV) - -0.2870190E+00 ( -7.810eV) - -0.3004108E+00 ( -8.175eV) - -0.4049521E+00 ( -11.019eV) - - Total PSPW energy : -0.2089179308E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306683E+01 - main loop : 0.143020E+02 - epilogue : 0.399089E-01 - total : 0.174088E+02 - cputime/step: 0.150548E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121149E+00 0.127525E-02 - dot products : 0.260293E+01 0.273992E-01 - geodesic : 0.276948E+01 0.291525E-01 - ffm_dgemm : 0.525143E+00 0.552782E-02 - fmf_dgemm : 0.206997E+01 0.217892E-01 - m_diagonalize : 0.488884E-01 0.514615E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336938E+00 0.354672E-02 - local pseudopotentials : 0.618935E-03 0.651510E-05 - non-local pseudopotentials : 0.321971E+01 0.338916E-01 - hartree potentials : 0.125308E-01 0.131903E-03 - ion-ion interaction : 0.147608E+01 0.155377E-01 - structure factors : 0.108001E+00 0.113686E-02 - phase factors : 0.481606E-04 0.506953E-06 - masking and packing : 0.504862E+00 0.531434E-02 - queue fft : 0.453676E+01 0.477554E-01 - queue fft (serial) : 0.244173E+01 0.257024E-01 - queue fft (message passing): 0.173658E+01 0.182798E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:11:58 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:11:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.202 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:12:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089165430E+03 -0.24034E-04 0.51602E-02 - 20 -0.2089165864E+03 -0.44048E-06 0.12826E-05 - 30 -0.2089165873E+03 -0.87765E-08 0.18855E-07 - 40 -0.2089165873E+03 -0.72504E-09 0.33486E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:12:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089165873E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245465785E+02 ( 0.46781E+00/electron) - hartree energy : 0.4525675916E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5270062794E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015590993E+03 ( -0.95981E+01/ion) - - kinetic (planewave) : 0.1487834551E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445629319E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4134142469E+01 ( -0.86128E-01/electron) - V_Coul (planewave) : 0.9051351831E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6814524121E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490782606E+00 - - orbital energies: - 0.6069234E+00 ( 16.515eV) - 0.5939838E+00 ( 16.163eV) - 0.5821679E+00 ( 15.842eV) - 0.5535137E+00 ( 15.062eV) - 0.5475642E+00 ( 14.900eV) - 0.5285612E+00 ( 14.383eV) - 0.5205108E+00 ( 14.164eV) - 0.5125380E+00 ( 13.947eV) - 0.4895583E+00 ( 13.322eV) - 0.4831776E+00 ( 13.148eV) - 0.4631381E+00 ( 12.603eV) - 0.4613728E+00 ( 12.555eV) - 0.4549955E+00 ( 12.381eV) - 0.4432367E+00 ( 12.061eV) - 0.4341754E+00 ( 11.815eV) - 0.4319576E+00 ( 11.754eV) - 0.4059365E+00 ( 11.046eV) - 0.4049946E+00 ( 11.021eV) - 0.3873223E+00 ( 10.540eV) - 0.3526787E+00 ( 9.597eV) - 0.3413225E+00 ( 9.288eV) - 0.3358934E+00 ( 9.140eV) - 0.3298911E+00 ( 8.977eV) - 0.3087921E+00 ( 8.403eV) - 0.3014588E+00 ( 8.203eV) - 0.2972219E+00 ( 8.088eV) - 0.2836833E+00 ( 7.719eV) - 0.2721256E+00 ( 7.405eV) - 0.2520754E+00 ( 6.859eV) - 0.2329928E+00 ( 6.340eV) - 0.2107498E+00 ( 5.735eV) - 0.2017740E+00 ( 5.491eV) - 0.1745457E+00 ( 4.750eV) - 0.1711286E+00 ( 4.657eV) - 0.1685122E+00 ( 4.585eV) - 0.1304735E+00 ( 3.550eV) - -0.7409932E-01 ( -2.016eV) - -0.8288292E-01 ( -2.255eV) - -0.1370322E+00 ( -3.729eV) - -0.1464959E+00 ( -3.986eV) - -0.1592553E+00 ( -4.334eV) - -0.1836501E+00 ( -4.997eV) - -0.1852642E+00 ( -5.041eV) - -0.2339021E+00 ( -6.365eV) - -0.2508276E+00 ( -6.825eV) - -0.2864017E+00 ( -7.793eV) - -0.2996535E+00 ( -8.154eV) - -0.4041537E+00 ( -10.998eV) - - Total PSPW energy : -0.2089165873E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308255E+01 - main loop : 0.123875E+02 - epilogue : 0.399921E-01 - total : 0.155100E+02 - cputime/step: 0.149247E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.105517E+00 0.127129E-02 - dot products : 0.226487E+01 0.272876E-01 - geodesic : 0.243310E+01 0.293145E-01 - ffm_dgemm : 0.461060E+00 0.555494E-02 - fmf_dgemm : 0.181966E+01 0.219236E-01 - m_diagonalize : 0.429847E-01 0.517888E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294474E+00 0.354788E-02 - local pseudopotentials : 0.602961E-03 0.726459E-05 - non-local pseudopotentials : 0.278342E+01 0.335352E-01 - hartree potentials : 0.111251E-01 0.134037E-03 - ion-ion interaction : 0.118180E+01 0.142386E-01 - structure factors : 0.895643E-01 0.107909E-02 - phase factors : 0.491142E-04 0.591738E-06 - masking and packing : 0.443721E+00 0.534603E-02 - queue fft : 0.396668E+01 0.477913E-01 - queue fft (serial) : 0.213489E+01 0.257215E-01 - queue fft (message passing): 0.151868E+01 0.182974E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:12:14 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:12:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995419926893 47.99999999999999 4.5800731065526179E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.270 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.215 gamma= 93.701 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562753 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:12:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089172890E+03 -0.11924E-04 0.22955E-02 - 20 -0.2089173104E+03 -0.21688E-06 0.62370E-06 - 30 -0.2089173109E+03 -0.44585E-08 0.95022E-08 - 40 -0.2089173109E+03 -0.82878E-09 0.13028E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:12:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089173109E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245349045E+02 ( 0.46778E+00/electron) - hartree energy : 0.4520640837E+02 ( 0.94180E+00/electron) - exc-corr energy : -0.5269980635E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2016084925E+03 ( -0.96004E+01/ion) - - kinetic (planewave) : 0.1487774379E+03 ( 0.30995E+01/electron) - V_local (planewave) : -0.1444670981E+03 ( -0.30097E+01/electron) - V_nl (planewave) : -0.4125760304E+01 ( -0.85953E-01/electron) - V_Coul (planewave) : 0.9041281673E+02 ( 0.18836E+01/electron) - V_xc. (planewave) : -0.6814390585E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490800033E+00 - - orbital energies: - 0.6066402E+00 ( 16.508eV) - 0.5937884E+00 ( 16.158eV) - 0.5820480E+00 ( 15.838eV) - 0.5541400E+00 ( 15.079eV) - 0.5470643E+00 ( 14.886eV) - 0.5285493E+00 ( 14.383eV) - 0.5196540E+00 ( 14.141eV) - 0.5114391E+00 ( 13.917eV) - 0.4897488E+00 ( 13.327eV) - 0.4829069E+00 ( 13.141eV) - 0.4625150E+00 ( 12.586eV) - 0.4606431E+00 ( 12.535eV) - 0.4542631E+00 ( 12.361eV) - 0.4439186E+00 ( 12.080eV) - 0.4340179E+00 ( 11.810eV) - 0.4324336E+00 ( 11.767eV) - 0.4066738E+00 ( 11.066eV) - 0.4049146E+00 ( 11.018eV) - 0.3871926E+00 ( 10.536eV) - 0.3528328E+00 ( 9.601eV) - 0.3406292E+00 ( 9.269eV) - 0.3363284E+00 ( 9.152eV) - 0.3303721E+00 ( 8.990eV) - 0.3081050E+00 ( 8.384eV) - 0.3006843E+00 ( 8.182eV) - 0.2970083E+00 ( 8.082eV) - 0.2841346E+00 ( 7.732eV) - 0.2723585E+00 ( 7.411eV) - 0.2522501E+00 ( 6.864eV) - 0.2333067E+00 ( 6.349eV) - 0.2103986E+00 ( 5.725eV) - 0.2024929E+00 ( 5.510eV) - 0.1750327E+00 ( 4.763eV) - 0.1718180E+00 ( 4.675eV) - 0.1687995E+00 ( 4.593eV) - 0.1313091E+00 ( 3.573eV) - -0.7400628E-01 ( -2.014eV) - -0.8398942E-01 ( -2.285eV) - -0.1369213E+00 ( -3.726eV) - -0.1464622E+00 ( -3.985eV) - -0.1595390E+00 ( -4.341eV) - -0.1838330E+00 ( -5.002eV) - -0.1853333E+00 ( -5.043eV) - -0.2337253E+00 ( -6.360eV) - -0.2511009E+00 ( -6.833eV) - -0.2860050E+00 ( -7.783eV) - -0.2991433E+00 ( -8.140eV) - -0.4036079E+00 ( -10.983eV) - - Total PSPW energy : -0.2089173109E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307818E+01 - main loop : 0.113756E+02 - epilogue : 0.396969E-01 - total : 0.144934E+02 - cputime/step: 0.149679E+00 ( 76 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.973020E-01 0.128029E-02 - dot products : 0.202430E+01 0.266355E-01 - geodesic : 0.210759E+01 0.277314E-01 - ffm_dgemm : 0.436141E+00 0.573869E-02 - fmf_dgemm : 0.169928E+01 0.223590E-01 - m_diagonalize : 0.406320E-01 0.534632E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.269561E+00 0.354686E-02 - local pseudopotentials : 0.687122E-03 0.904108E-05 - non-local pseudopotentials : 0.257596E+01 0.338942E-01 - hartree potentials : 0.101869E-01 0.134038E-03 - ion-ion interaction : 0.118094E+01 0.155387E-01 - structure factors : 0.863805E-01 0.113659E-02 - phase factors : 0.479221E-04 0.630554E-06 - masking and packing : 0.407907E+00 0.536719E-02 - queue fft : 0.362980E+01 0.477605E-01 - queue fft (serial) : 0.195301E+01 0.256975E-01 - queue fft (message passing): 0.139014E+01 0.182913E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:12:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:12:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995944228251 48.00000000000001 4.0557717490230516E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.202 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:12:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089166343E+03 -0.11620E-04 0.22093E-02 - 20 -0.2089166550E+03 -0.20409E-06 0.60734E-06 - 30 -0.2089166554E+03 -0.40460E-08 0.88874E-08 - 40 -0.2089166554E+03 -0.77762E-09 0.12043E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:12:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089166554E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245504758E+02 ( 0.46781E+00/electron) - hartree energy : 0.4525561851E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5270059268E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015606825E+03 ( -0.95981E+01/ion) - - kinetic (planewave) : 0.1487831615E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445601261E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4134034206E+01 ( -0.86126E-01/electron) - V_Coul (planewave) : 0.9051123702E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6814519073E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490753433E+00 - - orbital energies: - 0.6068813E+00 ( 16.514eV) - 0.5939971E+00 ( 16.164eV) - 0.5821673E+00 ( 15.842eV) - 0.5536258E+00 ( 15.065eV) - 0.5475357E+00 ( 14.899eV) - 0.5285965E+00 ( 14.384eV) - 0.5204568E+00 ( 14.162eV) - 0.5125356E+00 ( 13.947eV) - 0.4895684E+00 ( 13.322eV) - 0.4831801E+00 ( 13.148eV) - 0.4631197E+00 ( 12.602eV) - 0.4613497E+00 ( 12.554eV) - 0.4549835E+00 ( 12.381eV) - 0.4432118E+00 ( 12.061eV) - 0.4341580E+00 ( 11.814eV) - 0.4319681E+00 ( 11.755eV) - 0.4059717E+00 ( 11.047eV) - 0.4049759E+00 ( 11.020eV) - 0.3873145E+00 ( 10.539eV) - 0.3526652E+00 ( 9.597eV) - 0.3412560E+00 ( 9.286eV) - 0.3358879E+00 ( 9.140eV) - 0.3299168E+00 ( 8.978eV) - 0.3087565E+00 ( 8.402eV) - 0.3014441E+00 ( 8.203eV) - 0.2971983E+00 ( 8.087eV) - 0.2837300E+00 ( 7.721eV) - 0.2721409E+00 ( 7.405eV) - 0.2521115E+00 ( 6.860eV) - 0.2329728E+00 ( 6.340eV) - 0.2107490E+00 ( 5.735eV) - 0.2017837E+00 ( 5.491eV) - 0.1746076E+00 ( 4.751eV) - 0.1711817E+00 ( 4.658eV) - 0.1685504E+00 ( 4.587eV) - 0.1305200E+00 ( 3.552eV) - -0.7409067E-01 ( -2.016eV) - -0.8292444E-01 ( -2.257eV) - -0.1370287E+00 ( -3.729eV) - -0.1464988E+00 ( -3.986eV) - -0.1592444E+00 ( -4.333eV) - -0.1836452E+00 ( -4.997eV) - -0.1852466E+00 ( -5.041eV) - -0.2338705E+00 ( -6.364eV) - -0.2508301E+00 ( -6.825eV) - -0.2864320E+00 ( -7.794eV) - -0.2996150E+00 ( -8.153eV) - -0.4041196E+00 ( -10.997eV) - - Total PSPW energy : -0.2089166554E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309497E+01 - main loop : 0.115752E+02 - epilogue : 0.399230E-01 - total : 0.147101E+02 - cputime/step: 0.148400E+00 ( 78 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.995700E-01 0.127654E-02 - dot products : 0.205995E+01 0.264096E-01 - geodesic : 0.212146E+01 0.271982E-01 - ffm_dgemm : 0.436608E+00 0.559754E-02 - fmf_dgemm : 0.171133E+01 0.219402E-01 - m_diagonalize : 0.407486E-01 0.522418E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276857E+00 0.354944E-02 - local pseudopotentials : 0.647068E-03 0.829574E-05 - non-local pseudopotentials : 0.263362E+01 0.337643E-01 - hartree potentials : 0.103610E-01 0.132833E-03 - ion-ion interaction : 0.118105E+01 0.151417E-01 - structure factors : 0.873699E-01 0.112013E-02 - phase factors : 0.488758E-04 0.626613E-06 - masking and packing : 0.417995E+00 0.535891E-02 - queue fft : 0.372721E+01 0.477847E-01 - queue fft (serial) : 0.200589E+01 0.257165E-01 - queue fft (message passing): 0.142717E+01 0.182971E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:12:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:12:43 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.202 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:12:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089167763E+03 -0.19979E-06 0.52950E-04 - 20 -0.2089167767E+03 -0.27250E-08 0.10451E-07 - 30 -0.2089167767E+03 -0.79179E-09 0.48454E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:12:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089167767E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245581394E+02 ( 0.46783E+00/electron) - hartree energy : 0.4525334764E+02 ( 0.94278E+00/electron) - exc-corr energy : -0.5270051749E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015638086E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1487825437E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445545341E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4133807854E+01 ( -0.86121E-01/electron) - V_Coul (planewave) : 0.9050669527E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6814508308E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490695657E+00 - - orbital energies: - 0.6068002E+00 ( 16.512eV) - 0.5940231E+00 ( 16.164eV) - 0.5821668E+00 ( 15.842eV) - 0.5538524E+00 ( 15.071eV) - 0.5474784E+00 ( 14.898eV) - 0.5286655E+00 ( 14.386eV) - 0.5203488E+00 ( 14.160eV) - 0.5125297E+00 ( 13.947eV) - 0.4895890E+00 ( 13.323eV) - 0.4831863E+00 ( 13.148eV) - 0.4630826E+00 ( 12.601eV) - 0.4613036E+00 ( 12.553eV) - 0.4549587E+00 ( 12.380eV) - 0.4431618E+00 ( 12.059eV) - 0.4341238E+00 ( 11.813eV) - 0.4319896E+00 ( 11.755eV) - 0.4060420E+00 ( 11.049eV) - 0.4049378E+00 ( 11.019eV) - 0.3872987E+00 ( 10.539eV) - 0.3526377E+00 ( 9.596eV) - 0.3411241E+00 ( 9.283eV) - 0.3358772E+00 ( 9.140eV) - 0.3299683E+00 ( 8.979eV) - 0.3086852E+00 ( 8.400eV) - 0.3014151E+00 ( 8.202eV) - 0.2971493E+00 ( 8.086eV) - 0.2838226E+00 ( 7.723eV) - 0.2721711E+00 ( 7.406eV) - 0.2521840E+00 ( 6.862eV) - 0.2329322E+00 ( 6.338eV) - 0.2107468E+00 ( 5.735eV) - 0.2018020E+00 ( 5.491eV) - 0.1747302E+00 ( 4.755eV) - 0.1712891E+00 ( 4.661eV) - 0.1686258E+00 ( 4.589eV) - 0.1306128E+00 ( 3.554eV) - -0.7407240E-01 ( -2.016eV) - -0.8300894E-01 ( -2.259eV) - -0.1370213E+00 ( -3.729eV) - -0.1465050E+00 ( -3.987eV) - -0.1592218E+00 ( -4.333eV) - -0.1836354E+00 ( -4.997eV) - -0.1852126E+00 ( -5.040eV) - -0.2338064E+00 ( -6.362eV) - -0.2508362E+00 ( -6.826eV) - -0.2864947E+00 ( -7.796eV) - -0.2995384E+00 ( -8.151eV) - -0.4040523E+00 ( -10.995eV) - - Total PSPW energy : -0.2089167767E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223385E+00 - main loop : 0.805323E+01 - epilogue : 0.403240E-01 - total : 0.831694E+01 - cputime/step: 0.151948E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.685866E-01 0.129409E-02 - dot products : 0.143526E+01 0.270805E-01 - geodesic : 0.149223E+01 0.281552E-01 - ffm_dgemm : 0.295182E+00 0.556948E-02 - fmf_dgemm : 0.115266E+01 0.217484E-01 - m_diagonalize : 0.271988E-01 0.513185E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188047E+00 0.354806E-02 - local pseudopotentials : 0.937939E-03 0.176970E-04 - non-local pseudopotentials : 0.181203E+01 0.341893E-01 - hartree potentials : 0.705266E-02 0.133069E-03 - ion-ion interaction : 0.886182E+00 0.167204E-01 - structure factors : 0.630965E-01 0.119050E-02 - phase factors : 0.560284E-04 0.105714E-05 - masking and packing : 0.286865E+00 0.541254E-02 - queue fft : 0.253090E+01 0.477528E-01 - queue fft (serial) : 0.136175E+01 0.256933E-01 - queue fft (message passing): 0.969198E+00 0.182868E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:12:51 2011 <<< -warning: line search wanted E= -208.919699 found E= -208.917931 Giving up search, set alpha= 0.02 - - -------- - Step 170 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14284657 5.13146523 3.38532780 - 2 Si 14.0000 3.98182660 6.26976169 6.98258923 - 3 Si 14.0000 1.03933891 10.10278875 4.23653381 - 4 Si 14.0000 4.08533426 1.29843817 6.13138323 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68572571 8.26568630 8.85056802 - 7 Mg 12.0000 4.43894746 3.13554061 1.51734901 - 8 O 8.0000 0.43809750 8.52377842 1.81973674 - 9 O 8.0000 4.68657567 2.87744850 8.54818029 - 10 O 8.0000 3.43057115 7.02350875 4.01669699 - 11 O 8.0000 1.69410202 4.37771817 6.35122004 - 12 O 8.0000 1.57233646 4.62151429 0.55654142 - 13 O 8.0000 3.55233672 6.77971262 9.81137561 - 14 O 8.0000 1.75467037 1.47986951 2.49761196 - 15 O 8.0000 3.37000281 9.92135740 7.87030507 - 16 O 8.0000 4.42487533 10.78202418 3.79740649 - 17 O 8.0000 0.69979785 0.61920273 6.57051054 - 18 O 8.0000 -0.01403112 7.71417780 5.77253869 - 19 O 8.0000 5.13870430 3.68704911 4.59537834 - 20 H 1.0000 4.72556785 7.46470160 2.47061523 - 21 H 1.0000 0.39910533 3.93652531 7.89730180 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.205 gamma= 93.703 - omega= 725.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:12:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.205 gamma= 93.703 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563878 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:12:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089203305E+03 -0.99694E-06 0.18985E-03 - 20 -0.2089203323E+03 -0.13312E-07 0.54421E-07 - 30 -0.2089203323E+03 -0.69525E-09 0.45370E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:13:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089203323E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245408962E+02 ( 0.46779E+00/electron) - hartree energy : 0.4524747152E+02 ( 0.94266E+00/electron) - exc-corr energy : -0.5270110201E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015716634E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1487915039E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1445484566E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4138085644E+01 ( -0.86210E-01/electron) - V_Coul (planewave) : 0.9049494305E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6814581505E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490902435E+00 - - orbital energies: - 0.6068432E+00 ( 16.513eV) - 0.5939476E+00 ( 16.162eV) - 0.5821396E+00 ( 15.841eV) - 0.5536975E+00 ( 15.067eV) - 0.5474476E+00 ( 14.897eV) - 0.5285631E+00 ( 14.383eV) - 0.5203508E+00 ( 14.160eV) - 0.5122298E+00 ( 13.939eV) - 0.4894546E+00 ( 13.319eV) - 0.4830591E+00 ( 13.145eV) - 0.4629546E+00 ( 12.598eV) - 0.4611857E+00 ( 12.550eV) - 0.4546691E+00 ( 12.372eV) - 0.4432994E+00 ( 12.063eV) - 0.4342158E+00 ( 11.816eV) - 0.4319988E+00 ( 11.755eV) - 0.4061171E+00 ( 11.051eV) - 0.4049955E+00 ( 11.021eV) - 0.3872379E+00 ( 10.537eV) - 0.3526973E+00 ( 9.597eV) - 0.3411518E+00 ( 9.283eV) - 0.3360222E+00 ( 9.144eV) - 0.3300805E+00 ( 8.982eV) - 0.3086422E+00 ( 8.399eV) - 0.3012476E+00 ( 8.197eV) - 0.2971437E+00 ( 8.086eV) - 0.2837543E+00 ( 7.721eV) - 0.2721894E+00 ( 7.407eV) - 0.2520681E+00 ( 6.859eV) - 0.2330348E+00 ( 6.341eV) - 0.2106405E+00 ( 5.732eV) - 0.2019425E+00 ( 5.495eV) - 0.1746905E+00 ( 4.754eV) - 0.1713110E+00 ( 4.662eV) - 0.1686112E+00 ( 4.588eV) - 0.1306868E+00 ( 3.556eV) - -0.7407072E-01 ( -2.016eV) - -0.8312921E-01 ( -2.262eV) - -0.1369882E+00 ( -3.728eV) - -0.1464253E+00 ( -3.984eV) - -0.1592797E+00 ( -4.334eV) - -0.1836683E+00 ( -4.998eV) - -0.1852478E+00 ( -5.041eV) - -0.2338537E+00 ( -6.364eV) - -0.2508797E+00 ( -6.827eV) - -0.2862732E+00 ( -7.790eV) - -0.2994802E+00 ( -8.149eV) - -0.4039806E+00 ( -10.993eV) - - Total PSPW energy : -0.2089203323E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00296 0.00430 -0.00138 ) - 2 Si ( -0.00296 -0.00430 0.00138 ) - 3 Si ( 0.00465 0.00329 0.00011 ) - 4 Si ( -0.00465 -0.00329 -0.00011 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00206 0.00105 -0.00034 ) - 7 Mg ( 0.00206 -0.00105 0.00034 ) - 8 O ( 0.01212 -0.00297 -0.01925 ) - 9 O ( -0.01212 0.00297 0.01925 ) - 10 O ( 0.00249 0.01795 0.02619 ) - 11 O ( -0.00249 -0.01795 -0.02619 ) - 12 O ( -0.01287 0.00166 0.02797 ) - 13 O ( 0.01287 -0.00166 -0.02797 ) - 14 O ( -0.01491 -0.00504 0.00458 ) - 15 O ( 0.01491 0.00504 -0.00458 ) - 16 O ( -0.01778 0.01166 0.01932 ) - 17 O ( 0.01778 -0.01166 -0.01932 ) - 18 O ( 0.00162 -0.00535 0.00763 ) - 19 O ( -0.00162 0.00535 -0.00763 ) - 20 H ( 0.00223 0.00023 0.00107 ) - 21 H ( -0.00223 -0.00023 -0.00107 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.865825E-01 - |F|/nion = 0.412298E-02 - max|Fatom|= 0.318533E-01 ( 1.638eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03300 0.01596 -0.01359 ) - ( 0.02479 0.03325 -0.00553 ) - ( -0.01515 -0.00369 0.00685 ) - =================================================== - |S| = 0.59741E-01 - pressure = 0.244E-01 au - = 0.717E+01 Mbar - = 0.717E+03 GPa - = 0.707E+07 atm - - - dE/da = 0.03030 - dE/db = 0.03286 - dE/dc = 0.00830 - dE/dalpha = 0.06289 - dE/dbeta = 0.12362 - dE/dgamma = -0.18005 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306536E+01 - main loop : 0.139089E+02 - epilogue : 0.402241E-01 - total : 0.170145E+02 - cputime/step: 0.224338E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.106659E+00 0.172031E-02 - dot products : 0.186952E+01 0.301535E-01 - geodesic : 0.178622E+01 0.288100E-01 - ffm_dgemm : 0.346778E+00 0.559319E-02 - fmf_dgemm : 0.138485E+01 0.223363E-01 - m_diagonalize : 0.320740E-01 0.517322E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219764E+00 0.354459E-02 - local pseudopotentials : 0.542593E-02 0.875150E-04 - non-local pseudopotentials : 0.242473E+01 0.391085E-01 - hartree potentials : 0.807261E-02 0.130203E-03 - ion-ion interaction : 0.182982E+01 0.295132E-01 - structure factors : 0.843523E-01 0.136052E-02 - phase factors : 0.519753E-04 0.838310E-06 - masking and packing : 0.349542E+00 0.563778E-02 - queue fft : 0.297983E+01 0.480617E-01 - queue fft (serial) : 0.161806E+01 0.260977E-01 - queue fft (message passing): 0.112887E+01 0.182076E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:13:08 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 170 -208.92033228 -2.2D-03 0.28636 0.09873 0.00014 0.00052 12148.4 - ok ok - - Forcing step in negative mode 1 eval=-8.2D+01 grad= 2.1D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-3.1D+01 grad=-1.6D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-5.9D+00 grad= 3.3D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-4.8D+00 grad= 3.3D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-2.4D-01 grad=-1.4D-02 step= 5.8D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:13:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99966070739845 47.99999999999999 3.3929260154508256E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.628 -0.300 0.634 > - a2=< -0.245 11.237 0.113 > - a3=< -1.234 0.456 9.619 > - reciprocal: b1=< 0.937 0.019 0.119 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.665 b= 11.241 c= 9.709 - alpha= 86.579 beta= 91.960 gamma= 93.773 - omega= 724.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562968 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:13:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088892299E+03 -0.17277E-03 0.36845E-01 - 20 -0.2088895351E+03 -0.26559E-05 0.87407E-05 - 30 -0.2088895407E+03 -0.53536E-07 0.13030E-06 - 40 -0.2088895408E+03 -0.69863E-09 0.25329E-08 - 50 -0.2088895408E+03 -0.34181E-09 0.17172E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:13:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088895408E+03 ( -0.99471E+01/ion) - total orbital energy: 0.2257468874E+02 ( 0.47031E+00/electron) - hartree energy : 0.4537847612E+02 ( 0.94538E+00/electron) - exc-corr energy : -0.5272090566E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2015370362E+03 ( -0.95970E+01/ion) - - kinetic (planewave) : 0.1488415031E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1447189630E+03 ( -0.30150E+01/electron) - V_nl (planewave) : -0.4132615227E+01 ( -0.86096E-01/electron) - V_Coul (planewave) : 0.9075695223E+02 ( 0.18908E+01/electron) - V_xc. (planewave) : -0.6817218841E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8483306856E+00 - - orbital energies: - 0.6096690E+00 ( 16.590eV) - 0.5946863E+00 ( 16.182eV) - 0.5829148E+00 ( 15.862eV) - 0.5549500E+00 ( 15.101eV) - 0.5499911E+00 ( 14.966eV) - 0.5294437E+00 ( 14.407eV) - 0.5241577E+00 ( 14.263eV) - 0.5169679E+00 ( 14.068eV) - 0.4920206E+00 ( 13.389eV) - 0.4869319E+00 ( 13.250eV) - 0.4668635E+00 ( 12.704eV) - 0.4667193E+00 ( 12.700eV) - 0.4584504E+00 ( 12.475eV) - 0.4426445E+00 ( 12.045eV) - 0.4368606E+00 ( 11.888eV) - 0.4310977E+00 ( 11.731eV) - 0.4054326E+00 ( 11.032eV) - 0.4050489E+00 ( 11.022eV) - 0.3901936E+00 ( 10.618eV) - 0.3527860E+00 ( 9.600eV) - 0.3431253E+00 ( 9.337eV) - 0.3360975E+00 ( 9.146eV) - 0.3303488E+00 ( 8.989eV) - 0.3127993E+00 ( 8.512eV) - 0.3051138E+00 ( 8.303eV) - 0.2988588E+00 ( 8.132eV) - 0.2827782E+00 ( 7.695eV) - 0.2719705E+00 ( 7.401eV) - 0.2513027E+00 ( 6.838eV) - 0.2345359E+00 ( 6.382eV) - 0.2127227E+00 ( 5.789eV) - 0.1994924E+00 ( 5.429eV) - 0.1747638E+00 ( 4.756eV) - 0.1703117E+00 ( 4.634eV) - 0.1698729E+00 ( 4.623eV) - 0.1291582E+00 ( 3.515eV) - -0.7394247E-01 ( -2.012eV) - -0.7936416E-01 ( -2.160eV) - -0.1373767E+00 ( -3.738eV) - -0.1447401E+00 ( -3.939eV) - -0.1562917E+00 ( -4.253eV) - -0.1825426E+00 ( -4.967eV) - -0.1832601E+00 ( -4.987eV) - -0.2346778E+00 ( -6.386eV) - -0.2485827E+00 ( -6.764eV) - -0.2868567E+00 ( -7.806eV) - -0.3013365E+00 ( -8.200eV) - -0.4047667E+00 ( -11.014eV) - - Total PSPW energy : -0.2088895408E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309205E+01 - main loop : 0.143393E+02 - epilogue : 0.395229E-01 - total : 0.174709E+02 - cputime/step: 0.149368E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.120221E+00 0.125231E-02 - dot products : 0.257552E+01 0.268283E-01 - geodesic : 0.271076E+01 0.282371E-01 - ffm_dgemm : 0.525960E+00 0.547875E-02 - fmf_dgemm : 0.208470E+01 0.217156E-01 - m_diagonalize : 0.495594E-01 0.516243E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340496E+00 0.354684E-02 - local pseudopotentials : 0.763893E-03 0.795722E-05 - non-local pseudopotentials : 0.326292E+01 0.339887E-01 - hartree potentials : 0.119901E-01 0.124897E-03 - ion-ion interaction : 0.147692E+01 0.153846E-01 - structure factors : 0.109962E+00 0.114543E-02 - phase factors : 0.519753E-04 0.541409E-06 - masking and packing : 0.509792E+00 0.531034E-02 - queue fft : 0.453914E+01 0.472827E-01 - queue fft (serial) : 0.245774E+01 0.256015E-01 - queue fft (message passing): 0.174973E+01 0.182263E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:13:26 2011 <<< - Line search: - step= 0.90 grad=-7.6D-03 hess= 4.6D-02 energy= -208.889541 mode=bracket - new step= 0.08 predicted energy= -208.920646 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:13:26 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.242 0.112 > - a3=< -1.265 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.720 - alpha= 86.596 beta= 92.183 gamma= 93.709 - omega= 725.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563784 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:13:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089165825E+03 -0.15686E-03 0.30387E-01 - 20 -0.2089168591E+03 -0.24747E-05 0.80315E-05 - 30 -0.2089168645E+03 -0.54544E-07 0.12879E-06 - 40 -0.2089168646E+03 -0.68250E-09 0.25704E-08 - 50 -0.2089168646E+03 -0.46141E-09 0.16737E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:13:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089168646E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2246517643E+02 ( 0.46802E+00/electron) - hartree energy : 0.4525698649E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5270267778E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015702903E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1487929870E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1445577179E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4136152169E+01 ( -0.86170E-01/electron) - V_Coul (planewave) : 0.9051397298E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6814791348E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490172361E+00 - - orbital energies: - 0.6070631E+00 ( 16.519eV) - 0.5940261E+00 ( 16.164eV) - 0.5822054E+00 ( 15.843eV) - 0.5537703E+00 ( 15.069eV) - 0.5476471E+00 ( 14.902eV) - 0.5285934E+00 ( 14.384eV) - 0.5205910E+00 ( 14.166eV) - 0.5127137E+00 ( 13.952eV) - 0.4898101E+00 ( 13.329eV) - 0.4833962E+00 ( 13.154eV) - 0.4633149E+00 ( 12.608eV) - 0.4616426E+00 ( 12.562eV) - 0.4551836E+00 ( 12.386eV) - 0.4433621E+00 ( 12.065eV) - 0.4343521E+00 ( 11.819eV) - 0.4319910E+00 ( 11.755eV) - 0.4059956E+00 ( 11.048eV) - 0.4049935E+00 ( 11.021eV) - 0.3876041E+00 ( 10.547eV) - 0.3527103E+00 ( 9.598eV) - 0.3413149E+00 ( 9.288eV) - 0.3359469E+00 ( 9.142eV) - 0.3300379E+00 ( 8.981eV) - 0.3089854E+00 ( 8.408eV) - 0.3015963E+00 ( 8.207eV) - 0.2973006E+00 ( 8.090eV) - 0.2837626E+00 ( 7.722eV) - 0.2721515E+00 ( 7.406eV) - 0.2520670E+00 ( 6.859eV) - 0.2332143E+00 ( 6.346eV) - 0.2108589E+00 ( 5.738eV) - 0.2017133E+00 ( 5.489eV) - 0.1746581E+00 ( 4.753eV) - 0.1711660E+00 ( 4.658eV) - 0.1687352E+00 ( 4.592eV) - 0.1305250E+00 ( 3.552eV) - -0.7402791E-01 ( -2.014eV) - -0.8278339E-01 ( -2.253eV) - -0.1370234E+00 ( -3.729eV) - -0.1463043E+00 ( -3.981eV) - -0.1590434E+00 ( -4.328eV) - -0.1835595E+00 ( -4.995eV) - -0.1850655E+00 ( -5.036eV) - -0.2339066E+00 ( -6.365eV) - -0.2506531E+00 ( -6.821eV) - -0.2863083E+00 ( -7.791eV) - -0.2996704E+00 ( -8.155eV) - -0.4040663E+00 ( -10.995eV) - - Total PSPW energy : -0.2089168646E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306919E+01 - main loop : 0.139989E+02 - epilogue : 0.404551E-01 - total : 0.171085E+02 - cputime/step: 0.150525E+00 ( 93 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118523E+00 0.127444E-02 - dot products : 0.251095E+01 0.269995E-01 - geodesic : 0.265334E+01 0.285306E-01 - ffm_dgemm : 0.525458E+00 0.565008E-02 - fmf_dgemm : 0.205717E+01 0.221201E-01 - m_diagonalize : 0.493844E-01 0.531015E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.329901E+00 0.354732E-02 - local pseudopotentials : 0.921965E-03 0.991360E-05 - non-local pseudopotentials : 0.315838E+01 0.339611E-01 - hartree potentials : 0.123982E-01 0.133314E-03 - ion-ion interaction : 0.147614E+01 0.158724E-01 - structure factors : 0.107154E+00 0.115219E-02 - phase factors : 0.510216E-04 0.548619E-06 - masking and packing : 0.495740E+00 0.533054E-02 - queue fft : 0.444090E+01 0.477516E-01 - queue fft (serial) : 0.239106E+01 0.257103E-01 - queue fft (message passing): 0.169898E+01 0.182686E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:13:43 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:13:43 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.597 beta= 92.200 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:13:46 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164181E+03 -0.79247E-06 0.17174E-03 - 20 -0.2089164195E+03 -0.13327E-07 0.39683E-07 - 30 -0.2089164196E+03 -0.95814E-09 0.58365E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:13:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164196E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245713458E+02 ( 0.46786E+00/electron) - hartree energy : 0.4524684718E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5270090758E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015713534E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1487838342E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445421491E+03 ( -0.30113E+01/electron) - V_nl (planewave) : -0.4132690802E+01 ( -0.86098E-01/electron) - V_Coul (planewave) : 0.9049369435E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6814555403E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490619985E+00 - - orbital energies: - 0.6069108E+00 ( 16.515eV) - 0.5939554E+00 ( 16.162eV) - 0.5821378E+00 ( 15.841eV) - 0.5536818E+00 ( 15.067eV) - 0.5474789E+00 ( 14.898eV) - 0.5285715E+00 ( 14.383eV) - 0.5203489E+00 ( 14.160eV) - 0.5123980E+00 ( 13.943eV) - 0.4896942E+00 ( 13.325eV) - 0.4831833E+00 ( 13.148eV) - 0.4630627E+00 ( 12.601eV) - 0.4612697E+00 ( 12.552eV) - 0.4549396E+00 ( 12.380eV) - 0.4434246E+00 ( 12.066eV) - 0.4341816E+00 ( 11.815eV) - 0.4320734E+00 ( 11.757eV) - 0.4060831E+00 ( 11.050eV) - 0.4049505E+00 ( 11.019eV) - 0.3873880E+00 ( 10.541eV) - 0.3527155E+00 ( 9.598eV) - 0.3411924E+00 ( 9.284eV) - 0.3359833E+00 ( 9.143eV) - 0.3300040E+00 ( 8.980eV) - 0.3086978E+00 ( 8.400eV) - 0.3013580E+00 ( 8.200eV) - 0.2972025E+00 ( 8.087eV) - 0.2838063E+00 ( 7.723eV) - 0.2721748E+00 ( 7.406eV) - 0.2521241E+00 ( 6.861eV) - 0.2331165E+00 ( 6.343eV) - 0.2107226E+00 ( 5.734eV) - 0.2018976E+00 ( 5.494eV) - 0.1746643E+00 ( 4.753eV) - 0.1712487E+00 ( 4.660eV) - 0.1686261E+00 ( 4.589eV) - 0.1306431E+00 ( 3.555eV) - -0.7406386E-01 ( -2.015eV) - -0.8307117E-01 ( -2.260eV) - -0.1370108E+00 ( -3.728eV) - -0.1464466E+00 ( -3.985eV) - -0.1592601E+00 ( -4.334eV) - -0.1836618E+00 ( -4.998eV) - -0.1852296E+00 ( -5.040eV) - -0.2338656E+00 ( -6.364eV) - -0.2508314E+00 ( -6.826eV) - -0.2863045E+00 ( -7.791eV) - -0.2995658E+00 ( -8.152eV) - -0.4040328E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164196E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306701E+01 - main loop : 0.946890E+01 - epilogue : 0.398300E-01 - total : 0.125757E+02 - cputime/step: 0.147952E+00 ( 64 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.822270E-01 0.128480E-02 - dot products : 0.172463E+01 0.269473E-01 - geodesic : 0.181383E+01 0.283411E-01 - ffm_dgemm : 0.346519E+00 0.541436E-02 - fmf_dgemm : 0.137283E+01 0.214505E-01 - m_diagonalize : 0.326145E-01 0.509601E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226922E+00 0.354565E-02 - local pseudopotentials : 0.617981E-03 0.965595E-05 - non-local pseudopotentials : 0.214113E+01 0.334551E-01 - hartree potentials : 0.856948E-02 0.133898E-03 - ion-ion interaction : 0.885547E+00 0.138367E-01 - structure factors : 0.679317E-01 0.106143E-02 - phase factors : 0.481606E-04 0.752509E-06 - masking and packing : 0.345790E+00 0.540297E-02 - queue fft : 0.305837E+01 0.477871E-01 - queue fft (serial) : 0.164635E+01 0.257242E-01 - queue fft (message passing): 0.117110E+01 0.182984E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:13:55 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:13:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995419288803 47.99999999999999 4.5807111966666980E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.269 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.061 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.211 gamma= 93.701 - omega= 725.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563902 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:13:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089183605E+03 -0.49692E-06 0.81789E-04 - 20 -0.2089183613E+03 -0.71685E-08 0.24879E-07 - 30 -0.2089183613E+03 -0.81417E-09 0.28782E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:14:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089183613E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2245142927E+02 ( 0.46774E+00/electron) - hartree energy : 0.4524222975E+02 ( 0.94255E+00/electron) - exc-corr energy : -0.5270013644E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015719513E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1487822604E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445382098E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4132553988E+01 ( -0.86095E-01/electron) - V_Coul (planewave) : 0.9048445950E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6814452683E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490987486E+00 - - orbital energies: - 0.6067738E+00 ( 16.511eV) - 0.5939119E+00 ( 16.161eV) - 0.5821656E+00 ( 15.842eV) - 0.5536832E+00 ( 15.067eV) - 0.5474307E+00 ( 14.896eV) - 0.5285515E+00 ( 14.383eV) - 0.5202731E+00 ( 14.157eV) - 0.5121102E+00 ( 13.935eV) - 0.4893921E+00 ( 13.317eV) - 0.4830223E+00 ( 13.144eV) - 0.4628761E+00 ( 12.596eV) - 0.4611981E+00 ( 12.550eV) - 0.4546073E+00 ( 12.371eV) - 0.4433099E+00 ( 12.063eV) - 0.4341423E+00 ( 11.814eV) - 0.4320317E+00 ( 11.756eV) - 0.4061536E+00 ( 11.052eV) - 0.4050940E+00 ( 11.023eV) - 0.3871674E+00 ( 10.535eV) - 0.3527104E+00 ( 9.598eV) - 0.3410955E+00 ( 9.282eV) - 0.3360250E+00 ( 9.144eV) - 0.3300577E+00 ( 8.981eV) - 0.3085562E+00 ( 8.396eV) - 0.3011440E+00 ( 8.195eV) - 0.2971502E+00 ( 8.086eV) - 0.2837625E+00 ( 7.722eV) - 0.2721932E+00 ( 7.407eV) - 0.2520674E+00 ( 6.859eV) - 0.2329997E+00 ( 6.340eV) - 0.2105716E+00 ( 5.730eV) - 0.2019970E+00 ( 5.497eV) - 0.1746738E+00 ( 4.753eV) - 0.1713566E+00 ( 4.663eV) - 0.1685696E+00 ( 4.587eV) - 0.1307183E+00 ( 3.557eV) - -0.7409237E-01 ( -2.016eV) - -0.8323548E-01 ( -2.265eV) - -0.1370069E+00 ( -3.728eV) - -0.1464964E+00 ( -3.986eV) - -0.1593760E+00 ( -4.337eV) - -0.1837287E+00 ( -5.000eV) - -0.1853223E+00 ( -5.043eV) - -0.2338590E+00 ( -6.364eV) - -0.2509640E+00 ( -6.829eV) - -0.2862903E+00 ( -7.790eV) - -0.2994680E+00 ( -8.149eV) - -0.4039896E+00 ( -10.993eV) - - Total PSPW energy : -0.2089183613E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308206E+01 - main loop : 0.866210E+01 - epilogue : 0.399101E-01 - total : 0.117841E+02 - cputime/step: 0.149347E+00 ( 58 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.746212E-01 0.128657E-02 - dot products : 0.153612E+01 0.264847E-01 - geodesic : 0.158933E+01 0.274022E-01 - ffm_dgemm : 0.333453E+00 0.574918E-02 - fmf_dgemm : 0.129664E+01 0.223559E-01 - m_diagonalize : 0.312283E-01 0.538419E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.205797E+00 0.354823E-02 - local pseudopotentials : 0.619888E-03 0.106877E-04 - non-local pseudopotentials : 0.196016E+01 0.337959E-01 - hartree potentials : 0.783682E-02 0.135118E-03 - ion-ion interaction : 0.885693E+00 0.152706E-01 - structure factors : 0.652692E-01 0.112533E-02 - phase factors : 0.498295E-04 0.859129E-06 - masking and packing : 0.313222E+00 0.540037E-02 - queue fft : 0.276505E+01 0.476733E-01 - queue fft (serial) : 0.148934E+01 0.256782E-01 - queue fft (message passing): 0.105768E+01 0.182358E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:14:07 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:14:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995956005526 48.00000000000000 4.0439944740455758E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.597 beta= 92.200 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:14:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164314E+03 -0.47630E-06 0.77030E-04 - 20 -0.2089164322E+03 -0.62043E-08 0.23208E-07 - 30 -0.2089164322E+03 -0.89265E-09 0.20817E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:14:19 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164322E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245717651E+02 ( 0.46786E+00/electron) - hartree energy : 0.4524546053E+02 ( 0.94261E+00/electron) - exc-corr energy : -0.5270091473E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015727888E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1487839035E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445393935E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4132699225E+01 ( -0.86098E-01/electron) - V_Coul (planewave) : 0.9049092106E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6814555531E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490617871E+00 - - orbital energies: - 0.6069105E+00 ( 16.515eV) - 0.5939640E+00 ( 16.163eV) - 0.5821380E+00 ( 15.841eV) - 0.5536848E+00 ( 15.067eV) - 0.5474734E+00 ( 14.898eV) - 0.5285780E+00 ( 14.383eV) - 0.5203455E+00 ( 14.159eV) - 0.5124092E+00 ( 13.943eV) - 0.4896851E+00 ( 13.325eV) - 0.4831721E+00 ( 13.148eV) - 0.4630517E+00 ( 12.600eV) - 0.4612587E+00 ( 12.552eV) - 0.4549425E+00 ( 12.380eV) - 0.4434203E+00 ( 12.066eV) - 0.4341652E+00 ( 11.814eV) - 0.4320692E+00 ( 11.757eV) - 0.4060904E+00 ( 11.050eV) - 0.4049499E+00 ( 11.019eV) - 0.3873808E+00 ( 10.541eV) - 0.3527180E+00 ( 9.598eV) - 0.3411917E+00 ( 9.284eV) - 0.3359806E+00 ( 9.143eV) - 0.3299984E+00 ( 8.980eV) - 0.3086903E+00 ( 8.400eV) - 0.3013460E+00 ( 8.200eV) - 0.2972033E+00 ( 8.087eV) - 0.2838193E+00 ( 7.723eV) - 0.2721735E+00 ( 7.406eV) - 0.2521305E+00 ( 6.861eV) - 0.2331138E+00 ( 6.343eV) - 0.2107234E+00 ( 5.734eV) - 0.2019144E+00 ( 5.494eV) - 0.1746811E+00 ( 4.753eV) - 0.1712636E+00 ( 4.660eV) - 0.1686260E+00 ( 4.589eV) - 0.1306539E+00 ( 3.555eV) - -0.7406193E-01 ( -2.015eV) - -0.8306895E-01 ( -2.260eV) - -0.1370057E+00 ( -3.728eV) - -0.1464600E+00 ( -3.985eV) - -0.1592709E+00 ( -4.334eV) - -0.1836674E+00 ( -4.998eV) - -0.1852259E+00 ( -5.040eV) - -0.2338597E+00 ( -6.364eV) - -0.2508318E+00 ( -6.826eV) - -0.2862964E+00 ( -7.791eV) - -0.2995588E+00 ( -8.151eV) - -0.4040214E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164322E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308645E+01 - main loop : 0.847098E+01 - epilogue : 0.397840E-01 - total : 0.115972E+02 - cputime/step: 0.148614E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.734777E-01 0.128908E-02 - dot products : 0.148526E+01 0.260573E-01 - geodesic : 0.150395E+01 0.263851E-01 - ffm_dgemm : 0.320571E+00 0.562406E-02 - fmf_dgemm : 0.125405E+01 0.220009E-01 - m_diagonalize : 0.300877E-01 0.527855E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202124E+00 0.354604E-02 - local pseudopotentials : 0.627041E-03 0.110007E-04 - non-local pseudopotentials : 0.192913E+01 0.338443E-01 - hartree potentials : 0.761008E-02 0.133510E-03 - ion-ion interaction : 0.886336E+00 0.155498E-01 - structure factors : 0.648701E-01 0.113807E-02 - phase factors : 0.488758E-04 0.857470E-06 - masking and packing : 0.309593E+00 0.543146E-02 - queue fft : 0.272390E+01 0.477878E-01 - queue fft (serial) : 0.146523E+01 0.257058E-01 - queue fft (message passing): 0.104349E+01 0.183069E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:14:19 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:14:19 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.597 beta= 92.200 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563854 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:14:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164567E+03 -0.13558E-07 0.30850E-05 - 20 -0.2089164567E+03 -0.92798E-09 0.56424E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:14:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164567E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245719590E+02 ( 0.46786E+00/electron) - hartree energy : 0.4524261868E+02 ( 0.94255E+00/electron) - exc-corr energy : -0.5270091238E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015756574E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1487839321E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445337756E+03 ( -0.30111E+01/electron) - V_nl (planewave) : -0.4132662085E+01 ( -0.86097E-01/electron) - V_Coul (planewave) : 0.9048523735E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6814553583E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490616857E+00 - - orbital energies: - 0.6069133E+00 ( 16.515eV) - 0.5939788E+00 ( 16.163eV) - 0.5821387E+00 ( 15.841eV) - 0.5536917E+00 ( 15.067eV) - 0.5474608E+00 ( 14.897eV) - 0.5285907E+00 ( 14.384eV) - 0.5203382E+00 ( 14.159eV) - 0.5124300E+00 ( 13.944eV) - 0.4896666E+00 ( 13.325eV) - 0.4831503E+00 ( 13.147eV) - 0.4630289E+00 ( 12.600eV) - 0.4612353E+00 ( 12.551eV) - 0.4549471E+00 ( 12.380eV) - 0.4434110E+00 ( 12.066eV) - 0.4341334E+00 ( 11.813eV) - 0.4320615E+00 ( 11.757eV) - 0.4061046E+00 ( 11.051eV) - 0.4049478E+00 ( 11.019eV) - 0.3873652E+00 ( 10.541eV) - 0.3527216E+00 ( 9.598eV) - 0.3411912E+00 ( 9.284eV) - 0.3359743E+00 ( 9.142eV) - 0.3299872E+00 ( 8.979eV) - 0.3086733E+00 ( 8.399eV) - 0.3013212E+00 ( 8.199eV) - 0.2972037E+00 ( 8.087eV) - 0.2838445E+00 ( 7.724eV) - 0.2721700E+00 ( 7.406eV) - 0.2521440E+00 ( 6.861eV) - 0.2331073E+00 ( 6.343eV) - 0.2107236E+00 ( 5.734eV) - 0.2019463E+00 ( 5.495eV) - 0.1747132E+00 ( 4.754eV) - 0.1712915E+00 ( 4.661eV) - 0.1686259E+00 ( 4.589eV) - 0.1306745E+00 ( 3.556eV) - -0.7405664E-01 ( -2.015eV) - -0.8306628E-01 ( -2.260eV) - -0.1369952E+00 ( -3.728eV) - -0.1464874E+00 ( -3.986eV) - -0.1592929E+00 ( -4.335eV) - -0.1836802E+00 ( -4.998eV) - -0.1852206E+00 ( -5.040eV) - -0.2338460E+00 ( -6.363eV) - -0.2508350E+00 ( -6.826eV) - -0.2862820E+00 ( -7.790eV) - -0.2995464E+00 ( -8.151eV) - -0.4040005E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164567E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223812E+00 - main loop : 0.550786E+01 - epilogue : 0.404050E-01 - total : 0.577207E+01 - cputime/step: 0.152996E+00 ( 36 evalulations, 16 linesearches) - - -Time spent doing total step - FFTs : 0.473635E-01 0.131565E-02 - dot products : 0.978164E+00 0.271712E-01 - geodesic : 0.102480E+01 0.284667E-01 - ffm_dgemm : 0.205855E+00 0.571818E-02 - fmf_dgemm : 0.795081E+00 0.220856E-01 - m_diagonalize : 0.193238E-01 0.536773E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.127681E+00 0.354669E-02 - local pseudopotentials : 0.917196E-03 0.254777E-04 - non-local pseudopotentials : 0.122782E+01 0.341061E-01 - hartree potentials : 0.485563E-02 0.134879E-03 - ion-ion interaction : 0.590224E+00 0.163951E-01 - structure factors : 0.426433E-01 0.118454E-02 - phase factors : 0.560284E-04 0.155634E-05 - masking and packing : 0.199108E+00 0.553079E-02 - queue fft : 0.171957E+01 0.477659E-01 - queue fft (serial) : 0.925860E+00 0.257183E-01 - queue fft (message passing): 0.658376E+00 0.182882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:14:25 2011 <<< -warning: line search wanted E= -208.920646 found E= -208.916865 Giving up search, set alpha= 0.01 - - -------- - Step 171 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14287916 5.13198071 3.38517651 - 2 Si 14.0000 3.98206586 6.26915448 6.98272276 - 3 Si 14.0000 1.03956924 10.10280649 4.23672639 - 4 Si 14.0000 4.08537578 1.29832870 6.13117288 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68612361 8.26559961 8.85048159 - 7 Mg 12.0000 4.43882141 3.13553558 1.51741769 - 8 O 8.0000 0.43806534 8.52368662 1.81950805 - 9 O 8.0000 4.68687968 2.87744857 8.54839122 - 10 O 8.0000 3.43071023 7.02392767 4.01679421 - 11 O 8.0000 1.69423479 4.37720752 6.35110506 - 12 O 8.0000 1.57231000 4.62160882 0.55665179 - 13 O 8.0000 3.55263502 6.77952637 9.81124749 - 14 O 8.0000 1.75453494 1.47984233 2.49783763 - 15 O 8.0000 3.37041008 9.92129286 7.87006164 - 16 O 8.0000 4.42450390 10.78193394 3.79752857 - 17 O 8.0000 0.70044112 0.61920125 6.57037070 - 18 O 8.0000 -0.01376325 7.71400151 5.77218285 - 19 O 8.0000 5.13870827 3.68713368 4.59571642 - 20 H 1.0000 4.72547539 7.46465139 2.47078303 - 21 H 1.0000 0.39946963 3.93648380 7.89711624 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.202 gamma= 93.704 - omega= 725.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:14:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.721 - alpha= 86.598 beta= 92.202 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563866 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:14:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089163411E+03 -0.29082E-07 0.68858E-05 - 20 -0.2089163411E+03 -0.34478E-09 0.13941E-08 - 30 -0.2089163411E+03 -0.22484E-09 0.11012E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:14:35 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089163411E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245580039E+02 ( 0.46783E+00/electron) - hartree energy : 0.4524517953E+02 ( 0.94261E+00/electron) - exc-corr energy : -0.5270061557E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015715112E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1487823323E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445396033E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4132122864E+01 ( -0.86086E-01/electron) - V_Coul (planewave) : 0.9049035907E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6814516476E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490694422E+00 - - orbital energies: - 0.6068850E+00 ( 16.514eV) - 0.5939439E+00 ( 16.162eV) - 0.5821266E+00 ( 15.841eV) - 0.5536670E+00 ( 15.066eV) - 0.5474515E+00 ( 14.897eV) - 0.5285679E+00 ( 14.383eV) - 0.5203090E+00 ( 14.158eV) - 0.5123453E+00 ( 13.942eV) - 0.4896751E+00 ( 13.325eV) - 0.4831478E+00 ( 13.147eV) - 0.4630211E+00 ( 12.600eV) - 0.4612076E+00 ( 12.550eV) - 0.4548991E+00 ( 12.379eV) - 0.4434350E+00 ( 12.067eV) - 0.4341530E+00 ( 11.814eV) - 0.4320871E+00 ( 11.758eV) - 0.4060979E+00 ( 11.051eV) - 0.4049434E+00 ( 11.019eV) - 0.3873518E+00 ( 10.540eV) - 0.3527166E+00 ( 9.598eV) - 0.3411721E+00 ( 9.284eV) - 0.3359898E+00 ( 9.143eV) - 0.3299981E+00 ( 8.980eV) - 0.3086502E+00 ( 8.399eV) - 0.3013183E+00 ( 8.199eV) - 0.2971865E+00 ( 8.087eV) - 0.2838130E+00 ( 7.723eV) - 0.2721789E+00 ( 7.406eV) - 0.2521334E+00 ( 6.861eV) - 0.2331003E+00 ( 6.343eV) - 0.2106998E+00 ( 5.733eV) - 0.2019287E+00 ( 5.495eV) - 0.1746653E+00 ( 4.753eV) - 0.1712625E+00 ( 4.660eV) - 0.1686079E+00 ( 4.588eV) - 0.1306628E+00 ( 3.556eV) - -0.7406999E-01 ( -2.016eV) - -0.8311867E-01 ( -2.262eV) - -0.1370085E+00 ( -3.728eV) - -0.1464703E+00 ( -3.986eV) - -0.1592960E+00 ( -4.335eV) - -0.1836790E+00 ( -4.998eV) - -0.1852568E+00 ( -5.041eV) - -0.2338592E+00 ( -6.364eV) - -0.2508611E+00 ( -6.826eV) - -0.2863038E+00 ( -7.791eV) - -0.2995483E+00 ( -8.151eV) - -0.4040273E+00 ( -10.994eV) - - Total PSPW energy : -0.2089163411E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00313 0.00411 -0.00172 ) - 2 Si ( -0.00313 -0.00411 0.00172 ) - 3 Si ( 0.00496 0.00311 -0.00054 ) - 4 Si ( -0.00496 -0.00311 0.00054 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00199 0.00104 -0.00058 ) - 7 Mg ( 0.00199 -0.00104 0.00058 ) - 8 O ( 0.01381 -0.00358 -0.02133 ) - 9 O ( -0.01381 0.00358 0.02133 ) - 10 O ( 0.00483 0.01647 0.02209 ) - 11 O ( -0.00483 -0.01647 -0.02209 ) - 12 O ( -0.01627 0.00309 0.03343 ) - 13 O ( 0.01627 -0.00309 -0.03343 ) - 14 O ( -0.01678 -0.00403 0.00744 ) - 15 O ( 0.01678 0.00403 -0.00744 ) - 16 O ( -0.02009 0.01287 0.02298 ) - 17 O ( 0.02009 -0.01287 -0.02298 ) - 18 O ( -0.00139 -0.00383 0.01276 ) - 19 O ( 0.00139 0.00383 -0.01276 ) - 20 H ( 0.00222 0.00015 0.00106 ) - 21 H ( -0.00222 -0.00015 -0.00106 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.952744E-01 - |F|/nion = 0.453688E-02 - max|Fatom|= 0.373083E-01 ( 1.918eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03297 0.01584 -0.01405 ) - ( 0.02461 0.03300 -0.00521 ) - ( -0.01570 -0.00347 0.00746 ) - =================================================== - |S| = 0.59760E-01 - pressure = 0.245E-01 au - = 0.720E+01 Mbar - = 0.720E+03 GPa - = 0.711E+07 atm - - - dE/da = 0.03022 - dE/db = 0.03262 - dE/dc = 0.00898 - dE/dalpha = 0.06023 - dE/dbeta = 0.12727 - dE/dgamma = -0.17900 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306854E+01 - main loop : 0.121274E+02 - epilogue : 0.402730E-01 - total : 0.152362E+02 - cputime/step: 0.247498E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.919001E-01 0.187551E-02 - dot products : 0.153778E+01 0.313833E-01 - geodesic : 0.137133E+01 0.279863E-01 - ffm_dgemm : 0.269487E+00 0.549974E-02 - fmf_dgemm : 0.105289E+01 0.214876E-01 - m_diagonalize : 0.254276E-01 0.518930E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173954E+00 0.355007E-02 - local pseudopotentials : 0.512576E-02 0.104607E-03 - non-local pseudopotentials : 0.200456E+01 0.409093E-01 - hartree potentials : 0.652075E-02 0.133076E-03 - ion-ion interaction : 0.183059E+01 0.373589E-01 - structure factors : 0.778654E-01 0.158909E-02 - phase factors : 0.479221E-04 0.978003E-06 - masking and packing : 0.284330E+00 0.580266E-02 - queue fft : 0.234135E+01 0.477827E-01 - queue fft (serial) : 0.126049E+01 0.257244E-01 - queue fft (message passing): 0.896457E+00 0.182950E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:14:40 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 171 -208.91634115 4.0D-03 0.34387 0.10750 0.00005 0.00040 12240.0 - ok ok - - Forcing step in negative mode 1 eval=-2.3D+04 grad=-3.8D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-2.3D+01 grad= 8.2D-03 step=-9.0D-03 - Taking step in negative mode 3 eval=-5.8D+00 grad=-1.5D-01 step= 2.6D-02 - Taking step in negative mode 4 eval=-5.3D+00 grad= 3.5D-01 step=-6.5D-02 - Taking step in negative mode 5 eval=-4.6D+00 grad= 1.2D-01 step=-2.6D-02 - Taking step in negative mode 6 eval=-5.1D-01 grad=-2.0D-02 step= 3.9D-02 - Restricting large step in mode 7 eval= 1.8D-02 step=-3.0D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.40 - Restricting overall step due to uphill motion. alpha= 0.20 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:14:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967838481260 48.00000000000000 3.2161518740281281E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.629 > - a2=< -0.240 11.242 0.112 > - a3=< -1.267 0.454 9.607 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.669 b= 11.245 c= 9.700 - alpha= 86.592 beta= 92.211 gamma= 93.710 - omega= 724.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62589834 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:14:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088738735E+03 -0.19328E-03 0.42445E-01 - 20 -0.2088742123E+03 -0.27198E-05 0.93591E-05 - 30 -0.2088742178E+03 -0.52452E-07 0.12871E-06 - 40 -0.2088742179E+03 -0.61740E-09 0.26850E-08 - 50 -0.2088742179E+03 -0.49299E-09 0.20095E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:14:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088742179E+03 ( -0.99464E+01/ion) - total orbital energy: 0.2257894529E+02 ( 0.47039E+00/electron) - hartree energy : 0.4534011997E+02 ( 0.94459E+00/electron) - exc-corr energy : -0.5271691974E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015627868E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488019295E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1446235240E+03 ( -0.30130E+01/electron) - V_nl (planewave) : -0.4113036810E+01 ( -0.85688E-01/electron) - V_Coul (planewave) : 0.9068023995E+02 ( 0.18892E+01/electron) - V_xc. (planewave) : -0.6816666332E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8482617439E+00 - - orbital energies: - 0.6082282E+00 ( 16.551eV) - 0.5942675E+00 ( 16.171eV) - 0.5826260E+00 ( 15.854eV) - 0.5544198E+00 ( 15.087eV) - 0.5499213E+00 ( 14.964eV) - 0.5287336E+00 ( 14.388eV) - 0.5240413E+00 ( 14.260eV) - 0.5176276E+00 ( 14.085eV) - 0.4940982E+00 ( 13.445eV) - 0.4871165E+00 ( 13.255eV) - 0.4669068E+00 ( 12.705eV) - 0.4663167E+00 ( 12.689eV) - 0.4593683E+00 ( 12.500eV) - 0.4427883E+00 ( 12.049eV) - 0.4362412E+00 ( 11.871eV) - 0.4309444E+00 ( 11.727eV) - 0.4059890E+00 ( 11.048eV) - 0.4054073E+00 ( 11.032eV) - 0.3910148E+00 ( 10.640eV) - 0.3534305E+00 ( 9.617eV) - 0.3423470E+00 ( 9.316eV) - 0.3360349E+00 ( 9.144eV) - 0.3298131E+00 ( 8.975eV) - 0.3134274E+00 ( 8.529eV) - 0.3044294E+00 ( 8.284eV) - 0.2991255E+00 ( 8.140eV) - 0.2835400E+00 ( 7.716eV) - 0.2712560E+00 ( 7.381eV) - 0.2518905E+00 ( 6.854eV) - 0.2354520E+00 ( 6.407eV) - 0.2124403E+00 ( 5.781eV) - 0.1993493E+00 ( 5.425eV) - 0.1756887E+00 ( 4.781eV) - 0.1711490E+00 ( 4.657eV) - 0.1692998E+00 ( 4.607eV) - 0.1292816E+00 ( 3.518eV) - -0.7496030E-01 ( -2.040eV) - -0.7973198E-01 ( -2.170eV) - -0.1381395E+00 ( -3.759eV) - -0.1451769E+00 ( -3.950eV) - -0.1561312E+00 ( -4.249eV) - -0.1824961E+00 ( -4.966eV) - -0.1828451E+00 ( -4.976eV) - -0.2352507E+00 ( -6.402eV) - -0.2479382E+00 ( -6.747eV) - -0.2866432E+00 ( -7.800eV) - -0.3010329E+00 ( -8.192eV) - -0.4041931E+00 ( -10.999eV) - - Total PSPW energy : -0.2088742179E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308937E+01 - main loop : 0.141532E+02 - epilogue : 0.394089E-01 - total : 0.172820E+02 - cputime/step: 0.150566E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118179E+00 0.125722E-02 - dot products : 0.254413E+01 0.270652E-01 - geodesic : 0.270122E+01 0.287364E-01 - ffm_dgemm : 0.525762E+00 0.559321E-02 - fmf_dgemm : 0.207131E+01 0.220352E-01 - m_diagonalize : 0.492084E-01 0.523494E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333826E+00 0.355134E-02 - local pseudopotentials : 0.621080E-03 0.660724E-05 - non-local pseudopotentials : 0.320560E+01 0.341022E-01 - hartree potentials : 0.118120E-01 0.125659E-03 - ion-ion interaction : 0.147637E+01 0.157061E-01 - structure factors : 0.108999E+00 0.115957E-02 - phase factors : 0.507832E-04 0.540246E-06 - masking and packing : 0.499637E+00 0.531529E-02 - queue fft : 0.445110E+01 0.473521E-01 - queue fft (serial) : 0.240931E+01 0.256309E-01 - queue fft (message passing): 0.171636E+01 0.182591E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:14:57 2011 <<< - Line search: - step= 0.20 grad=-3.4D-02 hess= 1.2D+00 energy= -208.874218 mode=bracket - new step= 0.01 predicted energy= -208.916578 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:14:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.625 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.719 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62565690 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:15:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089146437E+03 -0.18269E-03 0.36688E-01 - 20 -0.2089149652E+03 -0.26722E-05 0.89278E-05 - 30 -0.2089149708E+03 -0.56079E-07 0.13221E-06 - 40 -0.2089149709E+03 -0.79005E-09 0.28870E-08 - 50 -0.2089149709E+03 -0.53153E-09 0.21134E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:15:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089149709E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246402090E+02 ( 0.46800E+00/electron) - hartree energy : 0.4525152393E+02 ( 0.94274E+00/electron) - exc-corr energy : -0.5270190945E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015724346E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1487846431E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445457633E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4131030669E+01 ( -0.86063E-01/electron) - V_Coul (planewave) : 0.9050304785E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6814687612E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490165354E+00 - - orbital energies: - 0.6069513E+00 ( 16.516eV) - 0.5939880E+00 ( 16.163eV) - 0.5822041E+00 ( 15.843eV) - 0.5537346E+00 ( 15.068eV) - 0.5476723E+00 ( 14.903eV) - 0.5285937E+00 ( 14.384eV) - 0.5205545E+00 ( 14.165eV) - 0.5126711E+00 ( 13.951eV) - 0.4897637E+00 ( 13.327eV) - 0.4833414E+00 ( 13.152eV) - 0.4632945E+00 ( 12.607eV) - 0.4617086E+00 ( 12.564eV) - 0.4551790E+00 ( 12.386eV) - 0.4433646E+00 ( 12.065eV) - 0.4342761E+00 ( 11.817eV) - 0.4319979E+00 ( 11.755eV) - 0.4060653E+00 ( 11.050eV) - 0.4050806E+00 ( 11.023eV) - 0.3876134E+00 ( 10.548eV) - 0.3527357E+00 ( 9.599eV) - 0.3412154E+00 ( 9.285eV) - 0.3359419E+00 ( 9.142eV) - 0.3300007E+00 ( 8.980eV) - 0.3090072E+00 ( 8.409eV) - 0.3014920E+00 ( 8.204eV) - 0.2973607E+00 ( 8.092eV) - 0.2837988E+00 ( 7.723eV) - 0.2721092E+00 ( 7.405eV) - 0.2520784E+00 ( 6.859eV) - 0.2332263E+00 ( 6.346eV) - 0.2107935E+00 ( 5.736eV) - 0.2017492E+00 ( 5.490eV) - 0.1747062E+00 ( 4.754eV) - 0.1712491E+00 ( 4.660eV) - 0.1686962E+00 ( 4.590eV) - 0.1305704E+00 ( 3.553eV) - -0.7411861E-01 ( -2.017eV) - -0.8287195E-01 ( -2.255eV) - -0.1370932E+00 ( -3.731eV) - -0.1463735E+00 ( -3.983eV) - -0.1590792E+00 ( -4.329eV) - -0.1835852E+00 ( -4.996eV) - -0.1850743E+00 ( -5.036eV) - -0.2339549E+00 ( -6.366eV) - -0.2506499E+00 ( -6.821eV) - -0.2863063E+00 ( -7.791eV) - -0.2996399E+00 ( -8.154eV) - -0.4040284E+00 ( -10.994eV) - - Total PSPW energy : -0.2089149709E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308113E+01 - main loop : 0.142126E+02 - epilogue : 0.400400E-01 - total : 0.173338E+02 - cputime/step: 0.149606E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118896E+00 0.125154E-02 - dot products : 0.258888E+01 0.272514E-01 - geodesic : 0.269716E+01 0.283912E-01 - ffm_dgemm : 0.522344E+00 0.549836E-02 - fmf_dgemm : 0.203185E+01 0.213879E-01 - m_diagonalize : 0.492535E-01 0.518458E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336760E+00 0.354484E-02 - local pseudopotentials : 0.607014E-03 0.638962E-05 - non-local pseudopotentials : 0.323858E+01 0.340903E-01 - hartree potentials : 0.126116E-01 0.132754E-03 - ion-ion interaction : 0.147680E+01 0.155453E-01 - structure factors : 0.109159E+00 0.114904E-02 - phase factors : 0.498295E-04 0.524521E-06 - masking and packing : 0.503488E+00 0.529988E-02 - queue fft : 0.448529E+01 0.472135E-01 - queue fft (serial) : 0.243822E+01 0.256654E-01 - queue fft (message passing): 0.169451E+01 0.178369E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:15:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:15:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564322 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:15:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164568E+03 -0.66395E-06 0.11568E-03 - 20 -0.2089164579E+03 -0.96439E-08 0.31420E-07 - 30 -0.2089164579E+03 -0.98272E-09 0.36335E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:15:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164579E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245783776E+02 ( 0.46787E+00/electron) - hartree energy : 0.4524721658E+02 ( 0.94265E+00/electron) - exc-corr energy : -0.5270103016E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015717633E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1487844418E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445423851E+03 ( -0.30113E+01/electron) - V_nl (planewave) : -0.4132937684E+01 ( -0.86103E-01/electron) - V_Coul (planewave) : 0.9049443315E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6814571435E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490578887E+00 - - orbital energies: - 0.6069067E+00 ( 16.515eV) - 0.5939575E+00 ( 16.163eV) - 0.5821343E+00 ( 15.841eV) - 0.5536803E+00 ( 15.067eV) - 0.5474963E+00 ( 14.898eV) - 0.5285753E+00 ( 14.383eV) - 0.5203697E+00 ( 14.160eV) - 0.5124299E+00 ( 13.944eV) - 0.4897032E+00 ( 13.326eV) - 0.4831874E+00 ( 13.148eV) - 0.4630877E+00 ( 12.601eV) - 0.4612992E+00 ( 12.553eV) - 0.4549637E+00 ( 12.380eV) - 0.4434197E+00 ( 12.066eV) - 0.4341880E+00 ( 11.815eV) - 0.4320632E+00 ( 11.757eV) - 0.4060876E+00 ( 11.050eV) - 0.4049489E+00 ( 11.019eV) - 0.3874166E+00 ( 10.542eV) - 0.3527182E+00 ( 9.598eV) - 0.3411868E+00 ( 9.284eV) - 0.3359801E+00 ( 9.143eV) - 0.3300019E+00 ( 8.980eV) - 0.3087367E+00 ( 8.401eV) - 0.3013679E+00 ( 8.201eV) - 0.2972195E+00 ( 8.088eV) - 0.2838110E+00 ( 7.723eV) - 0.2721622E+00 ( 7.406eV) - 0.2521249E+00 ( 6.861eV) - 0.2331322E+00 ( 6.344eV) - 0.2107291E+00 ( 5.734eV) - 0.2018853E+00 ( 5.494eV) - 0.1746800E+00 ( 4.753eV) - 0.1712541E+00 ( 4.660eV) - 0.1686315E+00 ( 4.589eV) - 0.1306415E+00 ( 3.555eV) - -0.7407966E-01 ( -2.016eV) - -0.8305479E-01 ( -2.260eV) - -0.1370239E+00 ( -3.729eV) - -0.1464404E+00 ( -3.985eV) - -0.1592359E+00 ( -4.333eV) - -0.1836492E+00 ( -4.997eV) - -0.1852065E+00 ( -5.040eV) - -0.2338781E+00 ( -6.364eV) - -0.2508022E+00 ( -6.825eV) - -0.2863000E+00 ( -7.791eV) - -0.2995658E+00 ( -8.152eV) - -0.4040227E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164579E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306864E+01 - main loop : 0.896958E+01 - epilogue : 0.394530E-01 - total : 0.120777E+02 - cputime/step: 0.149493E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.772417E-01 0.128736E-02 - dot products : 0.161891E+01 0.269819E-01 - geodesic : 0.170653E+01 0.284422E-01 - ffm_dgemm : 0.333585E+00 0.555975E-02 - fmf_dgemm : 0.130933E+01 0.218222E-01 - m_diagonalize : 0.312765E-01 0.521274E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212869E+00 0.354782E-02 - local pseudopotentials : 0.934124E-03 0.155687E-04 - non-local pseudopotentials : 0.201925E+01 0.336541E-01 - hartree potentials : 0.808764E-02 0.134794E-03 - ion-ion interaction : 0.885717E+00 0.147619E-01 - structure factors : 0.662966E-01 0.110494E-02 - phase factors : 0.479221E-04 0.798702E-06 - masking and packing : 0.324611E+00 0.541019E-02 - queue fft : 0.286605E+01 0.477674E-01 - queue fft (serial) : 0.154187E+01 0.256979E-01 - queue fft (message passing): 0.109780E+01 0.182966E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:15:27 2011 <<< -warning: line search wanted E= -208.916578 found E= -208.914971 Backtracked to alpha= 0.00 - - -------- - Step 172 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14288252 5.13282493 3.38483141 - 2 Si 14.0000 3.98207433 6.26829040 6.98270997 - 3 Si 14.0000 1.03977398 10.10293317 4.23694309 - 4 Si 14.0000 4.08518286 1.29818216 6.13059829 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68623503 8.26550914 8.85010291 - 7 Mg 12.0000 4.43872181 3.13560619 1.51743847 - 8 O 8.0000 0.43800405 8.52355171 1.81900415 - 9 O 8.0000 4.68695279 2.87756362 8.54853724 - 10 O 8.0000 3.43075135 7.02471597 4.01668034 - 11 O 8.0000 1.69420549 4.37639937 6.35086104 - 12 O 8.0000 1.57228465 4.62188239 0.55686720 - 13 O 8.0000 3.55267220 6.77923295 9.81067418 - 14 O 8.0000 1.75416281 1.47984019 2.49809170 - 15 O 8.0000 3.37079404 9.92127515 7.86944968 - 16 O 8.0000 4.42385970 10.78183204 3.79761864 - 17 O 8.0000 0.70109714 0.61928329 6.56992275 - 18 O 8.0000 -0.01367208 7.71379511 5.77154996 - 19 O 8.0000 5.13862892 3.68732022 4.59599142 - 20 H 1.0000 4.72542050 7.46455222 2.47078707 - 21 H 1.0000 0.39953634 3.93656311 7.89675431 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:15:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.627 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564322 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:15:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164579E+03 -0.39722E-09 0.46022E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:15:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164579E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245783892E+02 ( 0.46787E+00/electron) - hartree energy : 0.4524721780E+02 ( 0.94265E+00/electron) - exc-corr energy : -0.5270103036E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2015717633E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1487844429E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1445423869E+03 ( -0.30113E+01/electron) - V_nl (planewave) : -0.4132938049E+01 ( -0.86103E-01/electron) - V_Coul (planewave) : 0.9049443560E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6814571463E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490578821E+00 - - orbital energies: - 0.6069066E+00 ( 16.515eV) - 0.5939575E+00 ( 16.163eV) - 0.5821343E+00 ( 15.841eV) - 0.5536803E+00 ( 15.067eV) - 0.5474963E+00 ( 14.898eV) - 0.5285753E+00 ( 14.383eV) - 0.5203697E+00 ( 14.160eV) - 0.5124299E+00 ( 13.944eV) - 0.4897032E+00 ( 13.326eV) - 0.4831874E+00 ( 13.148eV) - 0.4630877E+00 ( 12.601eV) - 0.4612992E+00 ( 12.553eV) - 0.4549637E+00 ( 12.380eV) - 0.4434197E+00 ( 12.066eV) - 0.4341880E+00 ( 11.815eV) - 0.4320632E+00 ( 11.757eV) - 0.4060877E+00 ( 11.050eV) - 0.4049489E+00 ( 11.019eV) - 0.3874166E+00 ( 10.542eV) - 0.3527183E+00 ( 9.598eV) - 0.3411868E+00 ( 9.284eV) - 0.3359801E+00 ( 9.143eV) - 0.3300019E+00 ( 8.980eV) - 0.3087367E+00 ( 8.401eV) - 0.3013680E+00 ( 8.201eV) - 0.2972195E+00 ( 8.088eV) - 0.2838111E+00 ( 7.723eV) - 0.2721622E+00 ( 7.406eV) - 0.2521249E+00 ( 6.861eV) - 0.2331322E+00 ( 6.344eV) - 0.2107291E+00 ( 5.734eV) - 0.2018853E+00 ( 5.494eV) - 0.1746800E+00 ( 4.753eV) - 0.1712541E+00 ( 4.660eV) - 0.1686316E+00 ( 4.589eV) - 0.1306415E+00 ( 3.555eV) - -0.7407967E-01 ( -2.016eV) - -0.8305479E-01 ( -2.260eV) - -0.1370239E+00 ( -3.729eV) - -0.1464404E+00 ( -3.985eV) - -0.1592359E+00 ( -4.333eV) - -0.1836492E+00 ( -4.997eV) - -0.1852065E+00 ( -5.040eV) - -0.2338781E+00 ( -6.364eV) - -0.2508022E+00 ( -6.825eV) - -0.2863000E+00 ( -7.791eV) - -0.2995657E+00 ( -8.152eV) - -0.4040227E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164579E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00296 0.00409 -0.00143 ) - 2 Si ( -0.00296 -0.00409 0.00143 ) - 3 Si ( 0.00489 0.00284 -0.00096 ) - 4 Si ( -0.00489 -0.00284 0.00096 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00189 0.00110 -0.00080 ) - 7 Mg ( 0.00189 -0.00110 0.00080 ) - 8 O ( 0.01386 -0.00323 -0.02091 ) - 9 O ( -0.01386 0.00323 0.02091 ) - 10 O ( 0.00479 0.01585 0.02224 ) - 11 O ( -0.00479 -0.01585 -0.02224 ) - 12 O ( -0.01620 0.00281 0.03324 ) - 13 O ( 0.01620 -0.00281 -0.03324 ) - 14 O ( -0.01658 -0.00386 0.00724 ) - 15 O ( 0.01658 0.00386 -0.00724 ) - 16 O ( -0.01980 0.01293 0.02272 ) - 17 O ( 0.01980 -0.01293 -0.02272 ) - 18 O ( -0.00137 -0.00373 0.01308 ) - 19 O ( 0.00137 0.00373 -0.01308 ) - 20 H ( 0.00224 0.00018 0.00105 ) - 21 H ( -0.00224 -0.00018 -0.00105 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.944509E-01 - |F|/nion = 0.449766E-02 - max|Fatom|= 0.370878E-01 ( 1.907eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03306 0.01584 -0.01396 ) - ( 0.02460 0.03293 -0.00524 ) - ( -0.01559 -0.00349 0.00733 ) - =================================================== - |S| = 0.59706E-01 - pressure = 0.244E-01 au - = 0.719E+01 Mbar - = 0.719E+03 GPa - = 0.710E+07 atm - - - dE/da = 0.03032 - dE/db = 0.03255 - dE/dc = 0.00884 - dE/dalpha = 0.06044 - dE/dbeta = 0.12657 - dE/dgamma = -0.17895 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224542E+00 - main loop : 0.552877E+01 - epilogue : 0.397680E-01 - total : 0.579308E+01 - cputime/step: 0.138219E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.346684E-01 0.866711E-02 - dot products : 0.315454E+00 0.788634E-01 - geodesic : 0.446959E-01 0.111740E-01 - ffm_dgemm : 0.142133E-01 0.355333E-02 - fmf_dgemm : 0.419643E-01 0.104911E-01 - m_diagonalize : 0.240207E-02 0.600517E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141871E-01 0.354677E-02 - local pseudopotentials : 0.515342E-02 0.128835E-02 - non-local pseudopotentials : 0.506123E+00 0.126531E+00 - hartree potentials : 0.592709E-03 0.148177E-03 - ion-ion interaction : 0.123874E+01 0.309686E+00 - structure factors : 0.317256E-01 0.793141E-02 - phase factors : 0.550747E-04 0.137687E-04 - masking and packing : 0.492742E-01 0.123186E-01 - queue fft : 0.190732E+00 0.476831E-01 - queue fft (serial) : 0.102819E+00 0.257048E-01 - queue fft (message passing): 0.728762E-01 0.182191E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:15:32 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 172 -208.91645795 -1.2D-04 0.34185 0.10647 0.00005 0.00035 12292.5 - ok ok - - Forcing step in negative mode 1 eval=-3.7D+02 grad=-3.4D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-2.3D+01 grad=-1.5D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-5.7D+00 grad= 3.3D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-4.6D+00 grad= 3.3D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-5.0D-01 grad=-1.4D-02 step= 2.7D-02 - Restricting overall step due to large component. alpha= 0.42 - Restricting overall step due to uphill motion. alpha= 0.38 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:15:32 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99934260022261 47.99999999999999 6.5739977738843436E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.631 > - a2=< -0.242 11.240 0.112 > - a3=< -1.262 0.455 9.554 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.650 > - lattice: a= 6.667 b= 11.244 c= 9.647 - alpha= 86.568 beta= 92.201 gamma= 93.732 - omega= 720.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62656351 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:15:36 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088556465E+03 -0.42178E-04 0.81431E-02 - 20 -0.2088557200E+03 -0.44733E-06 0.24865E-05 - 30 -0.2088557207E+03 -0.53070E-08 0.16370E-07 - 40 -0.2088557208E+03 -0.74050E-09 0.14283E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:15:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088557208E+03 ( -0.99455E+01/ion) - total orbital energy: 0.2283497117E+02 ( 0.47573E+00/electron) - hartree energy : 0.4502416641E+02 ( 0.93800E+00/electron) - exc-corr energy : -0.5277956042E+02 ( -0.10996E+01/electron) - ion-ion energy : -0.2021332110E+03 ( -0.96254E+01/ion) - - kinetic (planewave) : 0.1490901466E+03 ( 0.31060E+01/electron) - V_local (planewave) : -0.1439346796E+03 ( -0.29986E+01/electron) - V_nl (planewave) : -0.4122582709E+01 ( -0.85887E-01/electron) - V_Coul (planewave) : 0.9004833282E+02 ( 0.18760E+01/electron) - V_xc. (planewave) : -0.6824624592E+02 ( -0.14218E+01/electron) - Virial Coefficient : -0.8468378247E+00 - - orbital energies: - 0.6116566E+00 ( 16.644eV) - 0.5987951E+00 ( 16.294eV) - 0.5874975E+00 ( 15.987eV) - 0.5581800E+00 ( 15.189eV) - 0.5518702E+00 ( 15.017eV) - 0.5326009E+00 ( 14.493eV) - 0.5257181E+00 ( 14.306eV) - 0.5197860E+00 ( 14.144eV) - 0.4969125E+00 ( 13.522eV) - 0.4890404E+00 ( 13.308eV) - 0.4674564E+00 ( 12.720eV) - 0.4659712E+00 ( 12.680eV) - 0.4627615E+00 ( 12.592eV) - 0.4470559E+00 ( 12.165eV) - 0.4384160E+00 ( 11.930eV) - 0.4350809E+00 ( 11.839eV) - 0.4103599E+00 ( 11.167eV) - 0.4090351E+00 ( 11.131eV) - 0.3924462E+00 ( 10.679eV) - 0.3561045E+00 ( 9.690eV) - 0.3446165E+00 ( 9.378eV) - 0.3391288E+00 ( 9.228eV) - 0.3342266E+00 ( 9.095eV) - 0.3134663E+00 ( 8.530eV) - 0.3065716E+00 ( 8.342eV) - 0.3016812E+00 ( 8.209eV) - 0.2867210E+00 ( 7.802eV) - 0.2746987E+00 ( 7.475eV) - 0.2559158E+00 ( 6.964eV) - 0.2367954E+00 ( 6.444eV) - 0.2143000E+00 ( 5.831eV) - 0.2033871E+00 ( 5.534eV) - 0.1773766E+00 ( 4.827eV) - 0.1746676E+00 ( 4.753eV) - 0.1719800E+00 ( 4.680eV) - 0.1319714E+00 ( 3.591eV) - -0.7186731E-01 ( -1.956eV) - -0.7786235E-01 ( -2.119eV) - -0.1352198E+00 ( -3.680eV) - -0.1425514E+00 ( -3.879eV) - -0.1557031E+00 ( -4.237eV) - -0.1802516E+00 ( -4.905eV) - -0.1815159E+00 ( -4.939eV) - -0.2311610E+00 ( -6.290eV) - -0.2468009E+00 ( -6.716eV) - -0.2845214E+00 ( -7.742eV) - -0.2970744E+00 ( -8.084eV) - -0.4022346E+00 ( -10.945eV) - - Total PSPW energy : -0.2088557208E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307762E+01 - main loop : 0.119941E+02 - epilogue : 0.404401E-01 - total : 0.151122E+02 - cputime/step: 0.146270E+00 ( 82 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.102267E+00 0.124716E-02 - dot products : 0.212908E+01 0.259644E-01 - geodesic : 0.220974E+01 0.269480E-01 - ffm_dgemm : 0.444825E+00 0.542469E-02 - fmf_dgemm : 0.178412E+01 0.217576E-01 - m_diagonalize : 0.415761E-01 0.507026E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290698E+00 0.354510E-02 - local pseudopotentials : 0.730991E-03 0.891453E-05 - non-local pseudopotentials : 0.272869E+01 0.332767E-01 - hartree potentials : 0.102708E-01 0.125254E-03 - ion-ion interaction : 0.118154E+01 0.144090E-01 - structure factors : 0.890546E-01 0.108603E-02 - phase factors : 0.510216E-04 0.622214E-06 - masking and packing : 0.437036E+00 0.532970E-02 - queue fft : 0.386758E+01 0.471657E-01 - queue fft (serial) : 0.210324E+01 0.256492E-01 - queue fft (message passing): 0.148172E+01 0.180697E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:15:48 2011 <<< - Line search: - step= 0.38 grad=-1.0D-02 hess= 4.5D-01 energy= -208.855721 mode=bracket - new step= 0.01 predicted energy= -208.916517 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:15:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.624 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.718 - alpha= 86.597 beta= 92.203 gamma= 93.705 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62567206 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:15:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089111397E+03 -0.45638E-04 0.77302E-02 - 20 -0.2089112180E+03 -0.48376E-06 0.27096E-05 - 30 -0.2089112189E+03 -0.60813E-08 0.18222E-07 - 40 -0.2089112189E+03 -0.72855E-09 0.16096E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:16:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089112189E+03 ( -0.99482E+01/ion) - total orbital energy: 0.2246947153E+02 ( 0.46811E+00/electron) - hartree energy : 0.4523695467E+02 ( 0.94244E+00/electron) - exc-corr energy : -0.5270273411E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015888641E+03 ( -0.95995E+01/ion) - - kinetic (planewave) : 0.1487828842E+03 ( 0.30996E+01/electron) - V_local (planewave) : -0.1445142012E+03 ( -0.30107E+01/electron) - V_nl (planewave) : -0.4125258282E+01 ( -0.85943E-01/electron) - V_Coul (planewave) : 0.9047390934E+02 ( 0.18849E+01/electron) - V_xc. (planewave) : -0.6814786252E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8489781156E+00 - - orbital energies: - 0.6069212E+00 ( 16.515eV) - 0.5940525E+00 ( 16.165eV) - 0.5822786E+00 ( 15.845eV) - 0.5537713E+00 ( 15.069eV) - 0.5476233E+00 ( 14.902eV) - 0.5286209E+00 ( 14.385eV) - 0.5205201E+00 ( 14.164eV) - 0.5126656E+00 ( 13.950eV) - 0.4899507E+00 ( 13.332eV) - 0.4838303E+00 ( 13.166eV) - 0.4632034E+00 ( 12.605eV) - 0.4616204E+00 ( 12.561eV) - 0.4553110E+00 ( 12.390eV) - 0.4435495E+00 ( 12.070eV) - 0.4343432E+00 ( 11.819eV) - 0.4321431E+00 ( 11.759eV) - 0.4063062E+00 ( 11.056eV) - 0.4051825E+00 ( 11.026eV) - 0.3875709E+00 ( 10.546eV) - 0.3528414E+00 ( 9.601eV) - 0.3412339E+00 ( 9.286eV) - 0.3360506E+00 ( 9.144eV) - 0.3301113E+00 ( 8.983eV) - 0.3088798E+00 ( 8.405eV) - 0.3014603E+00 ( 8.203eV) - 0.2973772E+00 ( 8.092eV) - 0.2838799E+00 ( 7.725eV) - 0.2722499E+00 ( 7.408eV) - 0.2521743E+00 ( 6.862eV) - 0.2333009E+00 ( 6.348eV) - 0.2107937E+00 ( 5.736eV) - 0.2019066E+00 ( 5.494eV) - 0.1747657E+00 ( 4.756eV) - 0.1713776E+00 ( 4.663eV) - 0.1687586E+00 ( 4.592eV) - 0.1306753E+00 ( 3.556eV) - -0.7406654E-01 ( -2.015eV) - -0.8294053E-01 ( -2.257eV) - -0.1370222E+00 ( -3.729eV) - -0.1463631E+00 ( -3.983eV) - -0.1591708E+00 ( -4.331eV) - -0.1835697E+00 ( -4.995eV) - -0.1851212E+00 ( -5.037eV) - -0.2338409E+00 ( -6.363eV) - -0.2506986E+00 ( -6.822eV) - -0.2862753E+00 ( -7.790eV) - -0.2995126E+00 ( -8.150eV) - -0.4039844E+00 ( -10.993eV) - - Total PSPW energy : -0.2089112189E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307385E+01 - main loop : 0.119224E+02 - epilogue : 0.398550E-01 - total : 0.150362E+02 - cputime/step: 0.150917E+00 ( 79 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.995524E-01 0.126016E-02 - dot products : 0.216115E+01 0.273564E-01 - geodesic : 0.233092E+01 0.295053E-01 - ffm_dgemm : 0.447735E+00 0.566753E-02 - fmf_dgemm : 0.175872E+01 0.222623E-01 - m_diagonalize : 0.414782E-01 0.525040E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279971E+00 0.354394E-02 - local pseudopotentials : 0.642776E-03 0.813641E-05 - non-local pseudopotentials : 0.270644E+01 0.342588E-01 - hartree potentials : 0.994563E-02 0.125894E-03 - ion-ion interaction : 0.118099E+01 0.149493E-01 - structure factors : 0.878937E-01 0.111258E-02 - phase factors : 0.522137E-04 0.660933E-06 - masking and packing : 0.420755E+00 0.532601E-02 - queue fft : 0.375906E+01 0.475831E-01 - queue fft (serial) : 0.203387E+01 0.257452E-01 - queue fft (message passing): 0.143385E+01 0.181500E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:16:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:16:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.626 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62565044 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:16:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164873E+03 -0.77085E-07 0.92808E-05 - 20 -0.2089164874E+03 -0.10293E-08 0.37229E-08 - 30 -0.2089164874E+03 -0.66296E-09 0.32045E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:16:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164874E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2246062965E+02 ( 0.46793E+00/electron) - hartree energy : 0.4524595979E+02 ( 0.94262E+00/electron) - exc-corr energy : -0.5270171652E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015760391E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1487880154E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1445390714E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4133635605E+01 ( -0.86117E-01/electron) - V_Coul (planewave) : 0.9049191958E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6814659836E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490427499E+00 - - orbital energies: - 0.6069391E+00 ( 16.516eV) - 0.5939979E+00 ( 16.164eV) - 0.5821738E+00 ( 15.842eV) - 0.5537146E+00 ( 15.067eV) - 0.5475309E+00 ( 14.899eV) - 0.5286060E+00 ( 14.384eV) - 0.5204114E+00 ( 14.161eV) - 0.5124778E+00 ( 13.945eV) - 0.4897408E+00 ( 13.327eV) - 0.4832191E+00 ( 13.149eV) - 0.4631188E+00 ( 12.602eV) - 0.4613337E+00 ( 12.554eV) - 0.4550138E+00 ( 12.382eV) - 0.4434423E+00 ( 12.067eV) - 0.4342200E+00 ( 11.816eV) - 0.4320842E+00 ( 11.758eV) - 0.4061178E+00 ( 11.051eV) - 0.4049774E+00 ( 11.020eV) - 0.3874530E+00 ( 10.543eV) - 0.3527407E+00 ( 9.599eV) - 0.3412125E+00 ( 9.285eV) - 0.3360004E+00 ( 9.143eV) - 0.3300348E+00 ( 8.981eV) - 0.3087715E+00 ( 8.402eV) - 0.3014033E+00 ( 8.202eV) - 0.2972541E+00 ( 8.089eV) - 0.2838299E+00 ( 7.723eV) - 0.2721790E+00 ( 7.406eV) - 0.2521501E+00 ( 6.861eV) - 0.2331557E+00 ( 6.345eV) - 0.2107568E+00 ( 5.735eV) - 0.2018984E+00 ( 5.494eV) - 0.1746998E+00 ( 4.754eV) - 0.1712824E+00 ( 4.661eV) - 0.1686561E+00 ( 4.589eV) - 0.1306530E+00 ( 3.555eV) - -0.7405880E-01 ( -2.015eV) - -0.8301131E-01 ( -2.259eV) - -0.1370065E+00 ( -3.728eV) - -0.1464070E+00 ( -3.984eV) - -0.1592056E+00 ( -4.332eV) - -0.1836188E+00 ( -4.997eV) - -0.1851741E+00 ( -5.039eV) - -0.2338544E+00 ( -6.364eV) - -0.2507679E+00 ( -6.824eV) - -0.2862829E+00 ( -7.790eV) - -0.2995429E+00 ( -8.151eV) - -0.4040054E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164874E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306868E+01 - main loop : 0.762319E+01 - epilogue : 0.398381E-01 - total : 0.107317E+02 - cputime/step: 0.149474E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.660584E-01 0.129526E-02 - dot products : 0.130924E+01 0.256715E-01 - geodesic : 0.128026E+01 0.251031E-01 - ffm_dgemm : 0.269152E+00 0.527750E-02 - fmf_dgemm : 0.107039E+01 0.209881E-01 - m_diagonalize : 0.253060E-01 0.496196E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180825E+00 0.354559E-02 - local pseudopotentials : 0.725985E-03 0.142350E-04 - non-local pseudopotentials : 0.175197E+01 0.343524E-01 - hartree potentials : 0.674295E-02 0.132215E-03 - ion-ion interaction : 0.885533E+00 0.173634E-01 - structure factors : 0.621104E-01 0.121785E-02 - phase factors : 0.479221E-04 0.939650E-06 - masking and packing : 0.278113E+00 0.545320E-02 - queue fft : 0.243671E+01 0.477786E-01 - queue fft (serial) : 0.131134E+01 0.257126E-01 - queue fft (message passing): 0.932636E+00 0.182870E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:16:13 2011 <<< -warning: line search wanted E= -208.916517 found E= -208.911219 Backtracked to alpha= 0.00 - - -------- - Step 173 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14289092 5.13288584 3.38465056 - 2 Si 14.0000 3.98208295 6.26820529 6.98235830 - 3 Si 14.0000 1.03980857 10.10292409 4.23672913 - 4 Si 14.0000 4.08516530 1.29816705 6.13027973 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68628401 8.26547973 8.84959234 - 7 Mg 12.0000 4.43868986 3.13561140 1.51741652 - 8 O 8.0000 0.43802073 8.52350489 1.81880603 - 9 O 8.0000 4.68695314 2.87758624 8.54820283 - 10 O 8.0000 3.43080807 7.02472410 4.01643164 - 11 O 8.0000 1.69416580 4.37636703 6.35057722 - 12 O 8.0000 1.57225681 4.62193444 0.55695621 - 13 O 8.0000 3.55271706 6.77915669 9.81005265 - 14 O 8.0000 1.75411183 1.47987052 2.49800014 - 15 O 8.0000 3.37086204 9.92122061 7.86900872 - 16 O 8.0000 4.42373592 10.78185520 3.79748833 - 17 O 8.0000 0.70123795 0.61923593 6.56952052 - 18 O 8.0000 -0.01365658 7.71379070 5.77125326 - 19 O 8.0000 5.13863045 3.68730043 4.59575560 - 20 H 1.0000 4.72540485 7.46450163 2.47067411 - 21 H 1.0000 0.39956902 3.93658950 7.89633474 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.626 > - a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.8 - - reciprocal lattice vectors in a.u. - - b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:16:13 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.633 -0.296 0.629 > - a2=< -0.240 11.243 0.112 > - a3=< -1.268 0.454 9.626 > - reciprocal: b1=< 0.936 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.246 c= 9.720 - alpha= 86.597 beta= 92.203 gamma= 93.704 - omega= 725.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62565044 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:16:14 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089164874E+03 -0.25072E-09 0.31893E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:16:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089164874E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2246062919E+02 ( 0.46793E+00/electron) - hartree energy : 0.4524595932E+02 ( 0.94262E+00/electron) - exc-corr energy : -0.5270171651E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015760391E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1487880138E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1445390702E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4133634625E+01 ( -0.86117E-01/electron) - V_Coul (planewave) : 0.9049191863E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6814659834E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8490427514E+00 - - orbital energies: - 0.6069390E+00 ( 16.516eV) - 0.5939979E+00 ( 16.164eV) - 0.5821738E+00 ( 15.842eV) - 0.5537146E+00 ( 15.067eV) - 0.5475309E+00 ( 14.899eV) - 0.5286060E+00 ( 14.384eV) - 0.5204114E+00 ( 14.161eV) - 0.5124778E+00 ( 13.945eV) - 0.4897408E+00 ( 13.327eV) - 0.4832191E+00 ( 13.149eV) - 0.4631188E+00 ( 12.602eV) - 0.4613337E+00 ( 12.554eV) - 0.4550138E+00 ( 12.382eV) - 0.4434423E+00 ( 12.067eV) - 0.4342199E+00 ( 11.816eV) - 0.4320841E+00 ( 11.758eV) - 0.4061178E+00 ( 11.051eV) - 0.4049774E+00 ( 11.020eV) - 0.3874530E+00 ( 10.543eV) - 0.3527407E+00 ( 9.599eV) - 0.3412125E+00 ( 9.285eV) - 0.3360004E+00 ( 9.143eV) - 0.3300348E+00 ( 8.981eV) - 0.3087715E+00 ( 8.402eV) - 0.3014033E+00 ( 8.202eV) - 0.2972541E+00 ( 8.089eV) - 0.2838299E+00 ( 7.723eV) - 0.2721790E+00 ( 7.406eV) - 0.2521501E+00 ( 6.861eV) - 0.2331557E+00 ( 6.345eV) - 0.2107568E+00 ( 5.735eV) - 0.2018984E+00 ( 5.494eV) - 0.1746998E+00 ( 4.754eV) - 0.1712824E+00 ( 4.661eV) - 0.1686561E+00 ( 4.589eV) - 0.1306530E+00 ( 3.555eV) - -0.7405883E-01 ( -2.015eV) - -0.8301128E-01 ( -2.259eV) - -0.1370065E+00 ( -3.728eV) - -0.1464071E+00 ( -3.984eV) - -0.1592056E+00 ( -4.332eV) - -0.1836188E+00 ( -4.997eV) - -0.1851741E+00 ( -5.039eV) - -0.2338545E+00 ( -6.364eV) - -0.2507679E+00 ( -6.824eV) - -0.2862829E+00 ( -7.790eV) - -0.2995429E+00 ( -8.151eV) - -0.4040054E+00 ( -10.994eV) - - Total PSPW energy : -0.2089164874E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00293 0.00411 -0.00135 ) - 2 Si ( -0.00293 -0.00411 0.00135 ) - 3 Si ( 0.00490 0.00280 -0.00100 ) - 4 Si ( -0.00490 -0.00280 0.00100 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00184 0.00110 -0.00081 ) - 7 Mg ( 0.00184 -0.00110 0.00081 ) - 8 O ( 0.01383 -0.00316 -0.02083 ) - 9 O ( -0.01383 0.00316 0.02083 ) - 10 O ( 0.00477 0.01583 0.02227 ) - 11 O ( -0.00477 -0.01583 -0.02227 ) - 12 O ( -0.01616 0.00277 0.03314 ) - 13 O ( 0.01616 -0.00277 -0.03314 ) - 14 O ( -0.01655 -0.00388 0.00720 ) - 15 O ( 0.01655 0.00388 -0.00720 ) - 16 O ( -0.01976 0.01290 0.02265 ) - 17 O ( 0.01976 -0.01290 -0.02265 ) - 18 O ( -0.00137 -0.00375 0.01304 ) - 19 O ( 0.00137 0.00375 -0.01304 ) - 20 H ( 0.00225 0.00018 0.00104 ) - 21 H ( -0.00225 -0.00018 -0.00104 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.942293E-01 - |F|/nion = 0.448711E-02 - max|Fatom|= 0.369718E-01 ( 1.901eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03298 0.01584 -0.01392 ) - ( 0.02460 0.03284 -0.00526 ) - ( -0.01559 -0.00350 0.00701 ) - =================================================== - |S| = 0.59571E-01 - pressure = 0.243E-01 au - = 0.714E+01 Mbar - = 0.714E+03 GPa - = 0.705E+07 atm - - - dE/da = 0.03024 - dE/db = 0.03246 - dE/dc = 0.00852 - dE/dalpha = 0.06050 - dE/dbeta = 0.12657 - dE/dgamma = -0.17892 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224528E+00 - main loop : 0.551093E+01 - epilogue : 0.397332E-01 - total : 0.577519E+01 - cputime/step: 0.137773E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.351336E-01 0.878340E-02 - dot products : 0.315550E+00 0.788875E-01 - geodesic : 0.447757E-01 0.111939E-01 - ffm_dgemm : 0.142372E-01 0.355929E-02 - fmf_dgemm : 0.419729E-01 0.104932E-01 - m_diagonalize : 0.239420E-02 0.598550E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141957E-01 0.354892E-02 - local pseudopotentials : 0.514293E-02 0.128573E-02 - non-local pseudopotentials : 0.507444E+00 0.126861E+00 - hartree potentials : 0.597000E-03 0.149250E-03 - ion-ion interaction : 0.123865E+01 0.309662E+00 - structure factors : 0.318677E-01 0.796694E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.499542E-01 0.124885E-01 - queue fft : 0.190987E+00 0.477467E-01 - queue fft (serial) : 0.102984E+00 0.257461E-01 - queue fft (message passing): 0.731499E-01 0.182875E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:16:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 173 -208.91648744 -2.9D-05 0.34073 0.10621 0.00007 0.00055 12339.2 - ok ok - - Forcing step in negative mode 1 eval=-2.2D+01 grad=-2.3D-03 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.6D+00 grad= 2.5D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.6D+00 grad= 2.6D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-4.9D-01 grad=-1.0D-02 step= 2.1D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:16:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99983313204454 48.00000000000002 1.6686795546405619E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.624 -0.304 0.638 > - a2=< -0.249 11.234 0.113 > - a3=< -1.249 0.459 9.629 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.662 b= 11.237 c= 9.720 - alpha= 86.559 beta= 92.008 gamma= 93.821 - omega= 724.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62539866 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:16:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088879970E+03 -0.13311E-02 0.29893E+00 - - 10 steepest descent iterations performed - 20 -0.2088903189E+03 -0.10529E-04 0.64498E-04 - 30 -0.2088903384E+03 -0.14562E-06 0.53730E-06 - 40 -0.2088903388E+03 -0.29128E-08 0.91520E-08 - 50 -0.2088903388E+03 -0.88740E-09 0.10874E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:16:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088903388E+03 ( -0.99472E+01/ion) - total orbital energy: 0.2245247926E+02 ( 0.46776E+00/electron) - hartree energy : 0.4530741043E+02 ( 0.94390E+00/electron) - exc-corr energy : -0.5274279797E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2014911421E+03 ( -0.95948E+01/ion) - - kinetic (planewave) : 0.1489924156E+03 ( 0.31040E+01/electron) - V_local (planewave) : -0.1447987149E+03 ( -0.30166E+01/electron) - V_nl (planewave) : -0.4157509891E+01 ( -0.86615E-01/electron) - V_Coul (planewave) : 0.9061482086E+02 ( 0.18878E+01/electron) - V_xc. (planewave) : -0.6819853240E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8493045491E+00 - - orbital energies: - 0.6097761E+00 ( 16.593eV) - 0.5939603E+00 ( 16.163eV) - 0.5854451E+00 ( 15.931eV) - 0.5567940E+00 ( 15.151eV) - 0.5470587E+00 ( 14.886eV) - 0.5288304E+00 ( 14.390eV) - 0.5268795E+00 ( 14.337eV) - 0.5184114E+00 ( 14.107eV) - 0.4890229E+00 ( 13.307eV) - 0.4843772E+00 ( 13.181eV) - 0.4669995E+00 ( 12.708eV) - 0.4611829E+00 ( 12.550eV) - 0.4585470E+00 ( 12.478eV) - 0.4385653E+00 ( 11.934eV) - 0.4308010E+00 ( 11.723eV) - 0.4262748E+00 ( 11.600eV) - 0.4042710E+00 ( 11.001eV) - 0.4016242E+00 ( 10.929eV) - 0.3881688E+00 ( 10.563eV) - 0.3476409E+00 ( 9.460eV) - 0.3439500E+00 ( 9.359eV) - 0.3326763E+00 ( 9.053eV) - 0.3305088E+00 ( 8.994eV) - 0.3129163E+00 ( 8.515eV) - 0.3031384E+00 ( 8.249eV) - 0.2987872E+00 ( 8.130eV) - 0.2813819E+00 ( 7.657eV) - 0.2690399E+00 ( 7.321eV) - 0.2514143E+00 ( 6.841eV) - 0.2328604E+00 ( 6.337eV) - 0.2113637E+00 ( 5.752eV) - 0.1966661E+00 ( 5.352eV) - 0.1766458E+00 ( 4.807eV) - 0.1752199E+00 ( 4.768eV) - 0.1712346E+00 ( 4.660eV) - 0.1261298E+00 ( 3.432eV) - -0.7623440E-01 ( -2.074eV) - -0.7814519E-01 ( -2.126eV) - -0.1430064E+00 ( -3.891eV) - -0.1459973E+00 ( -3.973eV) - -0.1528866E+00 ( -4.160eV) - -0.1856956E+00 ( -5.053eV) - -0.1869017E+00 ( -5.086eV) - -0.2358101E+00 ( -6.417eV) - -0.2534543E+00 ( -6.897eV) - -0.2915138E+00 ( -7.933eV) - -0.2980680E+00 ( -8.111eV) - -0.4046114E+00 ( -11.010eV) - - Total PSPW energy : -0.2088903388E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308620E+01 - main loop : 0.160051E+02 - epilogue : 0.401711E-01 - total : 0.191315E+02 - cputime/step: 0.144190E+00 ( 111 evalulations, 44 linesearches) - - -Time spent doing total step - FFTs : 0.138084E+00 0.124400E-02 - dot products : 0.298521E+01 0.268938E-01 - geodesic : 0.275005E+01 0.247752E-01 - ffm_dgemm : 0.698844E+00 0.629589E-02 - fmf_dgemm : 0.223291E+01 0.201163E-01 - m_diagonalize : 0.513892E-01 0.462966E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.393743E+00 0.354723E-02 - local pseudopotentials : 0.665903E-03 0.599913E-05 - non-local pseudopotentials : 0.367923E+01 0.331462E-01 - hartree potentials : 0.128760E-01 0.116000E-03 - ion-ion interaction : 0.147650E+01 0.133018E-01 - structure factors : 0.115526E+00 0.104077E-02 - phase factors : 0.488758E-04 0.440323E-06 - masking and packing : 0.587630E+00 0.529397E-02 - queue fft : 0.527951E+01 0.475631E-01 - queue fft (serial) : 0.286580E+01 0.258180E-01 - queue fft (message passing): 0.202938E+01 0.182827E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:16:38 2011 <<< - Line search: - step= 0.90 grad=-2.4D-02 hess= 5.9D-02 energy= -208.890339 mode=bracket - new step= 0.21 predicted energy= -208.918987 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:16:38 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.631 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.627 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.720 - alpha= 86.589 beta= 92.158 gamma= 93.731 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62559272 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:16:41 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089093983E+03 -0.81898E-03 0.17826E+00 - 20 -0.2089108488E+03 -0.92700E-05 0.43684E-04 - 30 -0.2089108655E+03 -0.13246E-06 0.30516E-06 - 40 -0.2089108658E+03 -0.26827E-08 0.61779E-08 - 50 -0.2089108658E+03 -0.83423E-09 0.49388E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:16:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089108658E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246165284E+02 ( 0.46795E+00/electron) - hartree energy : 0.4523279688E+02 ( 0.94235E+00/electron) - exc-corr energy : -0.5270939546E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015865406E+03 ( -0.95994E+01/ion) - - kinetic (planewave) : 0.1488165954E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445271148E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4137207214E+01 ( -0.86192E-01/electron) - V_Coul (planewave) : 0.9046559375E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6815621434E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490648655E+00 - - orbital energies: - 0.6077213E+00 ( 16.537eV) - 0.5940798E+00 ( 16.166eV) - 0.5826528E+00 ( 15.855eV) - 0.5542888E+00 ( 15.083eV) - 0.5471978E+00 ( 14.890eV) - 0.5287165E+00 ( 14.387eV) - 0.5217577E+00 ( 14.198eV) - 0.5146929E+00 ( 14.006eV) - 0.4894303E+00 ( 13.318eV) - 0.4832474E+00 ( 13.150eV) - 0.4638153E+00 ( 12.621eV) - 0.4614637E+00 ( 12.557eV) - 0.4557936E+00 ( 12.403eV) - 0.4407590E+00 ( 11.994eV) - 0.4348978E+00 ( 11.834eV) - 0.4306813E+00 ( 11.720eV) - 0.4056651E+00 ( 11.039eV) - 0.4043032E+00 ( 11.002eV) - 0.3877781E+00 ( 10.552eV) - 0.3514418E+00 ( 9.563eV) - 0.3413152E+00 ( 9.288eV) - 0.3351377E+00 ( 9.120eV) - 0.3305947E+00 ( 8.996eV) - 0.3095392E+00 ( 8.423eV) - 0.3019046E+00 ( 8.215eV) - 0.2978699E+00 ( 8.106eV) - 0.2837487E+00 ( 7.721eV) - 0.2714936E+00 ( 7.388eV) - 0.2520788E+00 ( 6.859eV) - 0.2330477E+00 ( 6.342eV) - 0.2108777E+00 ( 5.738eV) - 0.2006207E+00 ( 5.459eV) - 0.1749271E+00 ( 4.760eV) - 0.1719155E+00 ( 4.678eV) - 0.1698744E+00 ( 4.623eV) - 0.1297521E+00 ( 3.531eV) - -0.7446818E-01 ( -2.026eV) - -0.8191788E-01 ( -2.229eV) - -0.1385023E+00 ( -3.769eV) - -0.1463867E+00 ( -3.983eV) - -0.1578271E+00 ( -4.295eV) - -0.1839532E+00 ( -5.006eV) - -0.1854595E+00 ( -5.047eV) - -0.2343574E+00 ( -6.377eV) - -0.2512184E+00 ( -6.836eV) - -0.2871484E+00 ( -7.814eV) - -0.2990040E+00 ( -8.136eV) - -0.4040123E+00 ( -10.994eV) - - Total PSPW energy : -0.2089108658E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309002E+01 - main loop : 0.147655E+02 - epilogue : 0.397489E-01 - total : 0.178953E+02 - cputime/step: 0.152222E+00 ( 97 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.121867E+00 0.125636E-02 - dot products : 0.271756E+01 0.280161E-01 - geodesic : 0.298182E+01 0.307404E-01 - ffm_dgemm : 0.549680E+00 0.566681E-02 - fmf_dgemm : 0.216235E+01 0.222923E-01 - m_diagonalize : 0.502665E-01 0.518211E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343536E+00 0.354160E-02 - local pseudopotentials : 0.624180E-03 0.643484E-05 - non-local pseudopotentials : 0.333002E+01 0.343301E-01 - hartree potentials : 0.122101E-01 0.125878E-03 - ion-ion interaction : 0.147571E+01 0.152135E-01 - structure factors : 0.108732E+00 0.112095E-02 - phase factors : 0.510216E-04 0.525996E-06 - masking and packing : 0.515182E+00 0.531115E-02 - queue fft : 0.461259E+01 0.475525E-01 - queue fft (serial) : 0.249373E+01 0.257086E-01 - queue fft (message passing): 0.175983E+01 0.181425E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:16:56 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:16:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.629 > - a2=< -0.240 11.242 0.112 > - a3=< -1.267 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.720 - alpha= 86.595 beta= 92.192 gamma= 93.711 - omega= 725.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563599 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:16:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089175655E+03 -0.44698E-04 0.88506E-02 - 20 -0.2089176436E+03 -0.47695E-06 0.24520E-05 - 30 -0.2089176445E+03 -0.69527E-08 0.15838E-07 - 40 -0.2089176445E+03 -0.70263E-09 0.23146E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:17:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089176445E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246051805E+02 ( 0.46793E+00/electron) - hartree energy : 0.4524332758E+02 ( 0.94257E+00/electron) - exc-corr energy : -0.5270405827E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015803430E+03 ( -0.95991E+01/ion) - - kinetic (planewave) : 0.1488007858E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1445392557E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4138100890E+01 ( -0.86210E-01/electron) - V_Coul (planewave) : 0.9048665517E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6814956627E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8490564554E+00 - - orbital energies: - 0.6070406E+00 ( 16.519eV) - 0.5940119E+00 ( 16.164eV) - 0.5823086E+00 ( 15.846eV) - 0.5538495E+00 ( 15.071eV) - 0.5474391E+00 ( 14.897eV) - 0.5285346E+00 ( 14.382eV) - 0.5206748E+00 ( 14.168eV) - 0.5130609E+00 ( 13.961eV) - 0.4896429E+00 ( 13.324eV) - 0.4832249E+00 ( 13.149eV) - 0.4632930E+00 ( 12.607eV) - 0.4613546E+00 ( 12.554eV) - 0.4552355E+00 ( 12.388eV) - 0.4427506E+00 ( 12.048eV) - 0.4343768E+00 ( 11.820eV) - 0.4317170E+00 ( 11.748eV) - 0.4060252E+00 ( 11.049eV) - 0.4048340E+00 ( 11.016eV) - 0.3875403E+00 ( 10.546eV) - 0.3524120E+00 ( 9.590eV) - 0.3412062E+00 ( 9.285eV) - 0.3357379E+00 ( 9.136eV) - 0.3302015E+00 ( 8.985eV) - 0.3089379E+00 ( 8.407eV) - 0.3015111E+00 ( 8.205eV) - 0.2973777E+00 ( 8.092eV) - 0.2838177E+00 ( 7.723eV) - 0.2719852E+00 ( 7.401eV) - 0.2521229E+00 ( 6.861eV) - 0.2331347E+00 ( 6.344eV) - 0.2107965E+00 ( 5.736eV) - 0.2015564E+00 ( 5.485eV) - 0.1747172E+00 ( 4.754eV) - 0.1714363E+00 ( 4.665eV) - 0.1689826E+00 ( 4.598eV) - 0.1304220E+00 ( 3.549eV) - -0.7411228E-01 ( -2.017eV) - -0.8270077E-01 ( -2.250eV) - -0.1373562E+00 ( -3.738eV) - -0.1463844E+00 ( -3.983eV) - -0.1588403E+00 ( -4.322eV) - -0.1836903E+00 ( -4.999eV) - -0.1852290E+00 ( -5.040eV) - -0.2339609E+00 ( -6.366eV) - -0.2508703E+00 ( -6.827eV) - -0.2864683E+00 ( -7.795eV) - -0.2993967E+00 ( -8.147eV) - -0.4040019E+00 ( -10.994eV) - - Total PSPW energy : -0.2089176445E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307193E+01 - main loop : 0.120097E+02 - epilogue : 0.399511E-01 - total : 0.151215E+02 - cputime/step: 0.150121E+00 ( 80 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.102460E+00 0.128075E-02 - dot products : 0.217729E+01 0.272161E-01 - geodesic : 0.233913E+01 0.292391E-01 - ffm_dgemm : 0.460688E+00 0.575860E-02 - fmf_dgemm : 0.179757E+01 0.224696E-01 - m_diagonalize : 0.425637E-01 0.532046E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283686E+00 0.354608E-02 - local pseudopotentials : 0.637054E-03 0.796318E-05 - non-local pseudopotentials : 0.269361E+01 0.336701E-01 - hartree potentials : 0.107987E-01 0.134984E-03 - ion-ion interaction : 0.118097E+01 0.147622E-01 - structure factors : 0.880725E-01 0.110091E-02 - phase factors : 0.472069E-04 0.590086E-06 - masking and packing : 0.427841E+00 0.534801E-02 - queue fft : 0.381898E+01 0.477372E-01 - queue fft (serial) : 0.205747E+01 0.257184E-01 - queue fft (message passing): 0.146053E+01 0.182566E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:17:11 2011 <<< -warning: line search wanted E= -208.918987 found E= -208.910866 Backtracked to alpha= 0.05 - - -------- - Step 174 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14301794 5.13640760 3.38520040 - 2 Si 14.0000 3.98204346 6.26400393 6.98256504 - 3 Si 14.0000 1.04160293 10.10277426 4.23728624 - 4 Si 14.0000 4.08345847 1.29763726 6.13047920 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68820934 8.26411767 8.84853758 - 7 Mg 12.0000 4.43685206 3.13629386 1.51922787 - 8 O 8.0000 0.43878080 8.52165523 1.81364548 - 9 O 8.0000 4.68628060 2.87875630 8.55411997 - 10 O 8.0000 3.43371428 7.02580851 4.01435126 - 11 O 8.0000 1.69134712 4.37460302 6.35341418 - 12 O 8.0000 1.57125781 4.62457745 0.56232977 - 13 O 8.0000 3.55380359 6.77583408 9.80543568 - 14 O 8.0000 1.75115282 1.48155167 2.50008451 - 15 O 8.0000 3.37390858 9.91885986 7.86768093 - 16 O 8.0000 4.41727269 10.78380771 3.79988221 - 17 O 8.0000 0.70778871 0.61660381 6.56788323 - 18 O 8.0000 -0.01323593 7.71342134 5.77220408 - 19 O 8.0000 5.13829733 3.68699019 4.59556136 - 20 H 1.0000 4.72491015 7.46216687 2.47009175 - 21 H 1.0000 0.40015125 3.93824466 7.89767369 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.296 0.629 > - a2=< -0.240 11.242 0.112 > - a3=< -1.267 0.454 9.626 > - a= 6.669 b= 11.245 c= 9.720 - alpha= 86.595 beta= 92.192 gamma= 93.711 - omega= 725.7 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:17:11 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.629 > - a2=< -0.240 11.242 0.112 > - a3=< -1.267 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.720 - alpha= 86.595 beta= 92.192 gamma= 93.711 - omega= 725.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563599 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:17:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089176445E+03 -0.16112E-09 0.28242E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:17:12 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089176445E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246051858E+02 ( 0.46793E+00/electron) - hartree energy : 0.4524332817E+02 ( 0.94257E+00/electron) - exc-corr energy : -0.5270405840E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015803430E+03 ( -0.95991E+01/ion) - - kinetic (planewave) : 0.1488007866E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1445392570E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4138100959E+01 ( -0.86210E-01/electron) - V_Coul (planewave) : 0.9048665633E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6814956644E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8490564526E+00 - - orbital energies: - 0.6070406E+00 ( 16.519eV) - 0.5940119E+00 ( 16.164eV) - 0.5823086E+00 ( 15.846eV) - 0.5538495E+00 ( 15.071eV) - 0.5474391E+00 ( 14.897eV) - 0.5285346E+00 ( 14.382eV) - 0.5206748E+00 ( 14.168eV) - 0.5130609E+00 ( 13.961eV) - 0.4896429E+00 ( 13.324eV) - 0.4832250E+00 ( 13.149eV) - 0.4632930E+00 ( 12.607eV) - 0.4613546E+00 ( 12.554eV) - 0.4552355E+00 ( 12.388eV) - 0.4427506E+00 ( 12.048eV) - 0.4343768E+00 ( 11.820eV) - 0.4317170E+00 ( 11.748eV) - 0.4060252E+00 ( 11.049eV) - 0.4048340E+00 ( 11.016eV) - 0.3875403E+00 ( 10.546eV) - 0.3524120E+00 ( 9.590eV) - 0.3412062E+00 ( 9.285eV) - 0.3357380E+00 ( 9.136eV) - 0.3302015E+00 ( 8.985eV) - 0.3089379E+00 ( 8.407eV) - 0.3015111E+00 ( 8.205eV) - 0.2973777E+00 ( 8.092eV) - 0.2838177E+00 ( 7.723eV) - 0.2719852E+00 ( 7.401eV) - 0.2521229E+00 ( 6.861eV) - 0.2331347E+00 ( 6.344eV) - 0.2107965E+00 ( 5.736eV) - 0.2015564E+00 ( 5.485eV) - 0.1747172E+00 ( 4.754eV) - 0.1714363E+00 ( 4.665eV) - 0.1689826E+00 ( 4.598eV) - 0.1304220E+00 ( 3.549eV) - -0.7411228E-01 ( -2.017eV) - -0.8270076E-01 ( -2.250eV) - -0.1373562E+00 ( -3.738eV) - -0.1463844E+00 ( -3.983eV) - -0.1588403E+00 ( -4.322eV) - -0.1836903E+00 ( -4.999eV) - -0.1852290E+00 ( -5.040eV) - -0.2339609E+00 ( -6.366eV) - -0.2508703E+00 ( -6.827eV) - -0.2864683E+00 ( -7.795eV) - -0.2993967E+00 ( -8.147eV) - -0.4040018E+00 ( -10.994eV) - - Total PSPW energy : -0.2089176445E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00220 0.00413 0.00080 ) - 2 Si ( -0.00220 -0.00413 -0.00080 ) - 3 Si ( 0.00420 0.00073 -0.00378 ) - 4 Si ( -0.00420 -0.00073 0.00378 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00127 0.00126 -0.00141 ) - 7 Mg ( 0.00127 -0.00126 0.00141 ) - 8 O ( 0.01337 0.00038 -0.01670 ) - 9 O ( -0.01337 -0.00038 0.01670 ) - 10 O ( 0.00370 0.01434 0.02423 ) - 11 O ( -0.00370 -0.01434 -0.02423 ) - 12 O ( -0.01497 0.00056 0.02975 ) - 13 O ( 0.01497 -0.00056 -0.02975 ) - 14 O ( -0.01540 -0.00494 0.00590 ) - 15 O ( 0.01540 0.00494 -0.00590 ) - 16 O ( -0.01749 0.01173 0.02082 ) - 17 O ( 0.01749 -0.01173 -0.02082 ) - 18 O ( -0.00066 -0.00380 0.01122 ) - 19 O ( 0.00066 0.00380 -0.01122 ) - 20 H ( 0.00263 0.00037 0.00066 ) - 21 H ( -0.00263 -0.00037 -0.00066 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.866682E-01 - |F|/nion = 0.412705E-02 - max|Fatom|= 0.333092E-01 ( 1.713eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03304 0.01612 -0.01342 ) - ( 0.02504 0.03233 -0.00551 ) - ( -0.01496 -0.00365 0.00647 ) - =================================================== - |S| = 0.59268E-01 - pressure = 0.239E-01 au - = 0.704E+01 Mbar - = 0.704E+03 GPa - = 0.695E+07 atm - - - dE/da = 0.03033 - dE/db = 0.03194 - dE/dc = 0.00790 - dE/dalpha = 0.06247 - dE/dbeta = 0.12247 - dE/dgamma = -0.18169 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224142E+00 - main loop : 0.555002E+01 - epilogue : 0.401218E-01 - total : 0.581428E+01 - cputime/step: 0.138750E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.356009E-01 0.890023E-02 - dot products : 0.335063E+00 0.837657E-01 - geodesic : 0.849462E-01 0.212365E-01 - ffm_dgemm : 0.142219E-01 0.355548E-02 - fmf_dgemm : 0.418770E-01 0.104693E-01 - m_diagonalize : 0.245214E-02 0.613034E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141983E-01 0.354958E-02 - local pseudopotentials : 0.498700E-02 0.124675E-02 - non-local pseudopotentials : 0.507102E+00 0.126775E+00 - hartree potentials : 0.589848E-03 0.147462E-03 - ion-ion interaction : 0.123887E+01 0.309718E+00 - structure factors : 0.318146E-01 0.795364E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.501423E-01 0.125356E-01 - queue fft : 0.190744E+00 0.476859E-01 - queue fft (serial) : 0.102777E+00 0.256943E-01 - queue fft (message passing): 0.729210E-01 0.182303E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:17:17 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 174 -208.91764453 -1.2D-03 0.30559 0.09735 0.00032 0.00110 12397.2 - ok ok - - Forcing step in negative mode 1 eval=-2.3D+01 grad=-1.0D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.7D+00 grad= 3.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.6D+00 grad= 3.1D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-4.9D-01 grad=-1.3D-02 step= 2.6D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:17:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99965584527688 47.99999999999999 3.4415472311621897E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.623 -0.304 0.639 > - a2=< -0.250 11.233 0.113 > - a3=< -1.241 0.459 9.611 > - reciprocal: b1=< 0.938 0.020 0.120 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.063 -0.008 0.646 > - lattice: a= 6.661 b= 11.236 c= 9.702 - alpha= 86.553 beta= 91.971 gamma= 93.830 - omega= 722.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563442 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:17:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088833310E+03 -0.21100E-03 0.43460E-01 - 20 -0.2088837018E+03 -0.23299E-05 0.11174E-04 - 30 -0.2088837061E+03 -0.39460E-07 0.89727E-07 - 40 -0.2088837062E+03 -0.65037E-09 0.18288E-08 - 50 -0.2088837062E+03 -0.51814E-09 0.23625E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:17:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088837062E+03 ( -0.99468E+01/ion) - total orbital energy: 0.2260736159E+02 ( 0.47099E+00/electron) - hartree energy : 0.4521927542E+02 ( 0.94207E+00/electron) - exc-corr energy : -0.5274839200E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2017299371E+03 ( -0.96062E+01/ion) - - kinetic (planewave) : 0.1489784624E+03 ( 0.31037E+01/electron) - V_local (planewave) : -0.1444612570E+03 ( -0.30096E+01/electron) - V_nl (planewave) : -0.4141858014E+01 ( -0.86289E-01/electron) - V_Coul (planewave) : 0.9043855084E+02 ( 0.18841E+01/electron) - V_xc. (planewave) : -0.6820653667E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8482508060E+00 - - orbital energies: - 0.6115332E+00 ( 16.641eV) - 0.5958149E+00 ( 16.213eV) - 0.5853804E+00 ( 15.929eV) - 0.5560624E+00 ( 15.131eV) - 0.5485118E+00 ( 14.926eV) - 0.5298792E+00 ( 14.419eV) - 0.5258584E+00 ( 14.309eV) - 0.5186380E+00 ( 14.113eV) - 0.4923786E+00 ( 13.398eV) - 0.4866060E+00 ( 13.241eV) - 0.4661099E+00 ( 12.684eV) - 0.4639254E+00 ( 12.624eV) - 0.4595423E+00 ( 12.505eV) - 0.4408135E+00 ( 11.995eV) - 0.4375835E+00 ( 11.907eV) - 0.4309489E+00 ( 11.727eV) - 0.4062290E+00 ( 11.054eV) - 0.4057856E+00 ( 11.042eV) - 0.3893109E+00 ( 10.594eV) - 0.3521512E+00 ( 9.583eV) - 0.3438045E+00 ( 9.355eV) - 0.3359211E+00 ( 9.141eV) - 0.3325541E+00 ( 9.049eV) - 0.3110938E+00 ( 8.465eV) - 0.3046460E+00 ( 8.290eV) - 0.2995264E+00 ( 8.151eV) - 0.2841393E+00 ( 7.732eV) - 0.2718229E+00 ( 7.397eV) - 0.2530058E+00 ( 6.885eV) - 0.2342857E+00 ( 6.375eV) - 0.2133212E+00 ( 5.805eV) - 0.2001473E+00 ( 5.446eV) - 0.1757242E+00 ( 4.782eV) - 0.1725431E+00 ( 4.695eV) - 0.1710403E+00 ( 4.654eV) - 0.1293743E+00 ( 3.520eV) - -0.7276271E-01 ( -1.980eV) - -0.7848324E-01 ( -2.136eV) - -0.1381318E+00 ( -3.759eV) - -0.1448921E+00 ( -3.943eV) - -0.1558260E+00 ( -4.240eV) - -0.1829644E+00 ( -4.979eV) - -0.1848913E+00 ( -5.031eV) - -0.2332046E+00 ( -6.346eV) - -0.2505212E+00 ( -6.817eV) - -0.2877014E+00 ( -7.829eV) - -0.2983828E+00 ( -8.119eV) - -0.4045707E+00 ( -11.009eV) - - Total PSPW energy : -0.2088837062E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308727E+01 - main loop : 0.141595E+02 - epilogue : 0.394619E-01 - total : 0.172863E+02 - cputime/step: 0.149048E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119690E+00 0.125990E-02 - dot products : 0.255814E+01 0.269278E-01 - geodesic : 0.269734E+01 0.283931E-01 - ffm_dgemm : 0.523039E+00 0.550567E-02 - fmf_dgemm : 0.206155E+01 0.217005E-01 - m_diagonalize : 0.485244E-01 0.510783E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336747E+00 0.354471E-02 - local pseudopotentials : 0.599146E-03 0.630680E-05 - non-local pseudopotentials : 0.315930E+01 0.332558E-01 - hartree potentials : 0.122554E-01 0.129005E-03 - ion-ion interaction : 0.147680E+01 0.155452E-01 - structure factors : 0.109229E+00 0.114978E-02 - phase factors : 0.481606E-04 0.506953E-06 - masking and packing : 0.505343E+00 0.531940E-02 - queue fft : 0.451599E+01 0.475367E-01 - queue fft (serial) : 0.244029E+01 0.256872E-01 - queue fft (message passing): 0.173408E+01 0.182535E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:17:34 2011 <<< - Line search: - step= 1.00 grad=-8.3D-03 hess= 4.2D-02 energy= -208.883706 mode=bracket - new step= 0.10 predicted energy= -208.918055 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:17:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.591 beta= 92.170 gamma= 93.722 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563559 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:17:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089099087E+03 -0.18835E-03 0.35214E-01 - 20 -0.2089102408E+03 -0.21393E-05 0.10210E-04 - 30 -0.2089102449E+03 -0.36947E-07 0.85116E-07 - 40 -0.2089102449E+03 -0.73349E-09 0.18021E-08 - 50 -0.2089102450E+03 -0.49779E-09 0.23049E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:17:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089102450E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2247610134E+02 ( 0.46825E+00/electron) - hartree energy : 0.4523588562E+02 ( 0.94241E+00/electron) - exc-corr energy : -0.5270761316E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015969468E+03 ( -0.95999E+01/ion) - - kinetic (planewave) : 0.1488064550E+03 ( 0.31001E+01/electron) - V_local (planewave) : -0.1445165482E+03 ( -0.30108E+01/electron) - V_nl (planewave) : -0.4131477414E+01 ( -0.86072E-01/electron) - V_Coul (planewave) : 0.9047177125E+02 ( 0.18848E+01/electron) - V_xc. (planewave) : -0.6815409926E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8489574841E+00 - - orbital energies: - 0.6074719E+00 ( 16.530eV) - 0.5941199E+00 ( 16.167eV) - 0.5825695E+00 ( 15.853eV) - 0.5539428E+00 ( 15.074eV) - 0.5473997E+00 ( 14.896eV) - 0.5286232E+00 ( 14.385eV) - 0.5210389E+00 ( 14.178eV) - 0.5138588E+00 ( 13.983eV) - 0.4900423E+00 ( 13.335eV) - 0.4839376E+00 ( 13.169eV) - 0.4635239E+00 ( 12.613eV) - 0.4617251E+00 ( 12.564eV) - 0.4557646E+00 ( 12.402eV) - 0.4426181E+00 ( 12.044eV) - 0.4348742E+00 ( 11.834eV) - 0.4316702E+00 ( 11.746eV) - 0.4060559E+00 ( 11.049eV) - 0.4049100E+00 ( 11.018eV) - 0.3877669E+00 ( 10.552eV) - 0.3524697E+00 ( 9.591eV) - 0.3413766E+00 ( 9.289eV) - 0.3358378E+00 ( 9.139eV) - 0.3304214E+00 ( 8.991eV) - 0.3090938E+00 ( 8.411eV) - 0.3017762E+00 ( 8.212eV) - 0.2975784E+00 ( 8.098eV) - 0.2839178E+00 ( 7.726eV) - 0.2719964E+00 ( 7.401eV) - 0.2521657E+00 ( 6.862eV) - 0.2333342E+00 ( 6.349eV) - 0.2109792E+00 ( 5.741eV) - 0.2013783E+00 ( 5.480eV) - 0.1749594E+00 ( 4.761eV) - 0.1714958E+00 ( 4.667eV) - 0.1692295E+00 ( 4.605eV) - 0.1303462E+00 ( 3.547eV) - -0.7405992E-01 ( -2.015eV) - -0.8232380E-01 ( -2.240eV) - -0.1374716E+00 ( -3.741eV) - -0.1462876E+00 ( -3.981eV) - -0.1585761E+00 ( -4.315eV) - -0.1836336E+00 ( -4.997eV) - -0.1852073E+00 ( -5.040eV) - -0.2339384E+00 ( -6.366eV) - -0.2508090E+00 ( -6.825eV) - -0.2865683E+00 ( -7.798eV) - -0.2992866E+00 ( -8.144eV) - -0.4040569E+00 ( -10.995eV) - - Total PSPW energy : -0.2089102450E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306908E+01 - main loop : 0.142197E+02 - epilogue : 0.403528E-01 - total : 0.173291E+02 - cputime/step: 0.151273E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118230E+00 0.125777E-02 - dot products : 0.256943E+01 0.273344E-01 - geodesic : 0.274066E+01 0.291560E-01 - ffm_dgemm : 0.524213E+00 0.557673E-02 - fmf_dgemm : 0.206831E+01 0.220033E-01 - m_diagonalize : 0.481181E-01 0.511895E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333276E+00 0.354549E-02 - local pseudopotentials : 0.928164E-03 0.987408E-05 - non-local pseudopotentials : 0.324170E+01 0.344862E-01 - hartree potentials : 0.116947E-01 0.124411E-03 - ion-ion interaction : 0.147612E+01 0.157034E-01 - structure factors : 0.107682E+00 0.114556E-02 - phase factors : 0.519753E-04 0.552928E-06 - masking and packing : 0.498824E+00 0.530664E-02 - queue fft : 0.447584E+01 0.476153E-01 - queue fft (serial) : 0.242113E+01 0.257568E-01 - queue fft (message passing): 0.170676E+01 0.181570E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:17:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:17:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.719 - alpha= 86.594 beta= 92.186 gamma= 93.714 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563589 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:17:55 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178448E+03 -0.15130E-05 0.24510E-03 - 20 -0.2089178475E+03 -0.16899E-07 0.82125E-07 - 30 -0.2089178475E+03 -0.92888E-09 0.57003E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:18:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178475E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246401495E+02 ( 0.46800E+00/electron) - hartree energy : 0.4524320748E+02 ( 0.94257E+00/electron) - exc-corr energy : -0.5270532312E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015845324E+03 ( -0.95993E+01/ion) - - kinetic (planewave) : 0.1488075255E+03 ( 0.31002E+01/electron) - V_local (planewave) : -0.1445390198E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4139705120E+01 ( -0.86244E-01/electron) - V_Coul (planewave) : 0.9048641496E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6815120058E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8490397924E+00 - - orbital energies: - 0.6071330E+00 ( 16.521eV) - 0.5940682E+00 ( 16.166eV) - 0.5823867E+00 ( 15.848eV) - 0.5539054E+00 ( 15.073eV) - 0.5474692E+00 ( 14.898eV) - 0.5285608E+00 ( 14.383eV) - 0.5207816E+00 ( 14.171eV) - 0.5132064E+00 ( 13.965eV) - 0.4896748E+00 ( 13.325eV) - 0.4832812E+00 ( 13.151eV) - 0.4633578E+00 ( 12.609eV) - 0.4614178E+00 ( 12.556eV) - 0.4553307E+00 ( 12.390eV) - 0.4426873E+00 ( 12.046eV) - 0.4344578E+00 ( 11.822eV) - 0.4316875E+00 ( 11.747eV) - 0.4060249E+00 ( 11.049eV) - 0.4048595E+00 ( 11.017eV) - 0.3875899E+00 ( 10.547eV) - 0.3524009E+00 ( 9.589eV) - 0.3412648E+00 ( 9.286eV) - 0.3357275E+00 ( 9.136eV) - 0.3302612E+00 ( 8.987eV) - 0.3089821E+00 ( 8.408eV) - 0.3015794E+00 ( 8.206eV) - 0.2974345E+00 ( 8.094eV) - 0.2838309E+00 ( 7.723eV) - 0.2719764E+00 ( 7.401eV) - 0.2521404E+00 ( 6.861eV) - 0.2331570E+00 ( 6.345eV) - 0.2108586E+00 ( 5.738eV) - 0.2015198E+00 ( 5.484eV) - 0.1747367E+00 ( 4.755eV) - 0.1714651E+00 ( 4.666eV) - 0.1690369E+00 ( 4.600eV) - 0.1303945E+00 ( 3.548eV) - -0.7406737E-01 ( -2.015eV) - -0.8258381E-01 ( -2.247eV) - -0.1373684E+00 ( -3.738eV) - -0.1463426E+00 ( -3.982eV) - -0.1587626E+00 ( -4.320eV) - -0.1836619E+00 ( -4.998eV) - -0.1852093E+00 ( -5.040eV) - -0.2339370E+00 ( -6.366eV) - -0.2508514E+00 ( -6.826eV) - -0.2864844E+00 ( -7.796eV) - -0.2993630E+00 ( -8.146eV) - -0.4040078E+00 ( -10.994eV) - - Total PSPW energy : -0.2089178475E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306582E+01 - main loop : 0.903658E+01 - epilogue : 0.400178E-01 - total : 0.121424E+02 - cputime/step: 0.150610E+00 ( 60 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.766172E-01 0.127695E-02 - dot products : 0.163950E+01 0.273250E-01 - geodesic : 0.176386E+01 0.293977E-01 - ffm_dgemm : 0.346580E+00 0.577633E-02 - fmf_dgemm : 0.134646E+01 0.224410E-01 - m_diagonalize : 0.325508E-01 0.542514E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212692E+00 0.354486E-02 - local pseudopotentials : 0.646114E-03 0.107686E-04 - non-local pseudopotentials : 0.201868E+01 0.336446E-01 - hartree potentials : 0.808311E-02 0.134718E-03 - ion-ion interaction : 0.885796E+00 0.147633E-01 - structure factors : 0.662298E-01 0.110383E-02 - phase factors : 0.488758E-04 0.814597E-06 - masking and packing : 0.323414E+00 0.539024E-02 - queue fft : 0.285970E+01 0.476617E-01 - queue fft (serial) : 0.154117E+01 0.256862E-01 - queue fft (message passing): 0.109295E+01 0.182159E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:18:04 2011 <<< -warning: line search wanted E= -208.918055 found E= -208.910245 Backtracked to alpha= 0.02 - - -------- - Step 175 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14310674 5.13687860 3.38540576 - 2 Si 14.0000 3.98214048 6.26321770 6.98224132 - 3 Si 14.0000 1.04197284 10.10259427 4.23712241 - 4 Si 14.0000 4.08327438 1.29750203 6.13052467 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68887127 8.26370295 8.84797661 - 7 Mg 12.0000 4.43637594 3.13639335 1.51967047 - 8 O 8.0000 0.43881306 8.52130442 1.81290886 - 9 O 8.0000 4.68643415 2.87879188 8.55473821 - 10 O 8.0000 3.43424990 7.02588097 4.01410128 - 11 O 8.0000 1.69099731 4.37421533 6.35354579 - 12 O 8.0000 1.57114653 4.62473992 0.56324254 - 13 O 8.0000 3.55410069 6.77535639 9.80440453 - 14 O 8.0000 1.75068845 1.48175516 2.50039201 - 15 O 8.0000 3.37455876 9.91834114 7.86725507 - 16 O 8.0000 4.41599806 10.78406724 3.80021414 - 17 O 8.0000 0.70924915 0.61602906 6.56743293 - 18 O 8.0000 -0.01286187 7.71312140 5.77202396 - 19 O 8.0000 5.13810909 3.68697490 4.59562312 - 20 H 1.0000 4.72472755 7.46153725 2.46995172 - 21 H 1.0000 0.40051966 3.93855905 7.89769535 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.454 9.626 > - a= 6.669 b= 11.245 c= 9.719 - alpha= 86.594 beta= 92.186 gamma= 93.714 - omega= 725.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:18:04 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.454 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.719 - alpha= 86.594 beta= 92.186 gamma= 93.714 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563589 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:18:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089178475E+03 -0.37343E-09 0.44101E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:18:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089178475E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246401501E+02 ( 0.46800E+00/electron) - hartree energy : 0.4524320753E+02 ( 0.94257E+00/electron) - exc-corr energy : -0.5270532310E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015845324E+03 ( -0.95993E+01/ion) - - kinetic (planewave) : 0.1488075253E+03 ( 0.31002E+01/electron) - V_local (planewave) : -0.1445390197E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4139705092E+01 ( -0.86244E-01/electron) - V_Coul (planewave) : 0.9048641507E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6815120056E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8490397918E+00 - - orbital energies: - 0.6071330E+00 ( 16.521eV) - 0.5940682E+00 ( 16.166eV) - 0.5823867E+00 ( 15.848eV) - 0.5539054E+00 ( 15.073eV) - 0.5474692E+00 ( 14.898eV) - 0.5285608E+00 ( 14.383eV) - 0.5207816E+00 ( 14.171eV) - 0.5132064E+00 ( 13.965eV) - 0.4896748E+00 ( 13.325eV) - 0.4832812E+00 ( 13.151eV) - 0.4633578E+00 ( 12.609eV) - 0.4614178E+00 ( 12.556eV) - 0.4553307E+00 ( 12.390eV) - 0.4426873E+00 ( 12.046eV) - 0.4344578E+00 ( 11.822eV) - 0.4316875E+00 ( 11.747eV) - 0.4060249E+00 ( 11.049eV) - 0.4048595E+00 ( 11.017eV) - 0.3875899E+00 ( 10.547eV) - 0.3524009E+00 ( 9.589eV) - 0.3412648E+00 ( 9.286eV) - 0.3357275E+00 ( 9.136eV) - 0.3302612E+00 ( 8.987eV) - 0.3089821E+00 ( 8.408eV) - 0.3015794E+00 ( 8.206eV) - 0.2974344E+00 ( 8.094eV) - 0.2838309E+00 ( 7.723eV) - 0.2719764E+00 ( 7.401eV) - 0.2521404E+00 ( 6.861eV) - 0.2331570E+00 ( 6.345eV) - 0.2108586E+00 ( 5.738eV) - 0.2015198E+00 ( 5.484eV) - 0.1747367E+00 ( 4.755eV) - 0.1714652E+00 ( 4.666eV) - 0.1690369E+00 ( 4.600eV) - 0.1303945E+00 ( 3.548eV) - -0.7406739E-01 ( -2.015eV) - -0.8258382E-01 ( -2.247eV) - -0.1373684E+00 ( -3.738eV) - -0.1463426E+00 ( -3.982eV) - -0.1587626E+00 ( -4.320eV) - -0.1836619E+00 ( -4.998eV) - -0.1852093E+00 ( -5.040eV) - -0.2339370E+00 ( -6.366eV) - -0.2508513E+00 ( -6.826eV) - -0.2864844E+00 ( -7.796eV) - -0.2993630E+00 ( -8.146eV) - -0.4040078E+00 ( -10.994eV) - - Total PSPW energy : -0.2089178475E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00208 0.00416 0.00098 ) - 2 Si ( -0.00208 -0.00416 -0.00098 ) - 3 Si ( 0.00412 0.00047 -0.00412 ) - 4 Si ( -0.00412 -0.00047 0.00412 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00129 0.00131 -0.00145 ) - 7 Mg ( 0.00129 -0.00131 0.00145 ) - 8 O ( 0.01337 0.00083 -0.01619 ) - 9 O ( -0.01337 -0.00083 0.01619 ) - 10 O ( 0.00352 0.01408 0.02440 ) - 11 O ( -0.00352 -0.01408 -0.02440 ) - 12 O ( -0.01491 0.00036 0.02922 ) - 13 O ( 0.01491 -0.00036 -0.02922 ) - 14 O ( -0.01524 -0.00508 0.00569 ) - 15 O ( 0.01524 0.00508 -0.00569 ) - 16 O ( -0.01712 0.01152 0.02056 ) - 17 O ( 0.01712 -0.01152 -0.02056 ) - 18 O ( -0.00054 -0.00369 0.01101 ) - 19 O ( 0.00054 0.00369 -0.01101 ) - 20 H ( 0.00269 0.00040 0.00060 ) - 21 H ( -0.00269 -0.00040 -0.00060 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.856497E-01 - |F|/nion = 0.407856E-02 - max|Fatom|= 0.328042E-01 ( 1.687eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03279 0.01610 -0.01326 ) - ( 0.02504 0.03207 -0.00548 ) - ( -0.01483 -0.00361 0.00611 ) - =================================================== - |S| = 0.58872E-01 - pressure = 0.237E-01 au - = 0.696E+01 Mbar - = 0.696E+03 GPa - = 0.687E+07 atm - - - dE/da = 0.03010 - dE/db = 0.03168 - dE/dc = 0.00753 - dE/dalpha = 0.06196 - dE/dbeta = 0.12139 - dE/dgamma = -0.18156 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224750E+00 - main loop : 0.551157E+01 - epilogue : 0.403180E-01 - total : 0.577664E+01 - cputime/step: 0.137789E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.353780E-01 0.884449E-02 - dot products : 0.315197E+00 0.787994E-01 - geodesic : 0.446587E-01 0.111647E-01 - ffm_dgemm : 0.142779E-01 0.356948E-02 - fmf_dgemm : 0.418651E-01 0.104663E-01 - m_diagonalize : 0.244713E-02 0.611782E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141828E-01 0.354570E-02 - local pseudopotentials : 0.538230E-02 0.134557E-02 - non-local pseudopotentials : 0.506757E+00 0.126689E+00 - hartree potentials : 0.593901E-03 0.148475E-03 - ion-ion interaction : 0.123923E+01 0.309807E+00 - structure factors : 0.319307E-01 0.798267E-02 - phase factors : 0.550747E-04 0.137687E-04 - masking and packing : 0.503736E-01 0.125934E-01 - queue fft : 0.190835E+00 0.477087E-01 - queue fft (serial) : 0.102904E+00 0.257260E-01 - queue fft (message passing): 0.730073E-01 0.182518E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:18:10 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 175 -208.91784750 -2.0D-04 0.30028 0.09615 0.00011 0.00064 12449.8 - ok ok - - Forcing step in negative mode 1 eval=-3.3D+01 grad= 1.0D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-6.3D+00 grad= 1.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.0D+00 grad= 1.2D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-5.3D-01 grad=-1.4D-03 step= 9.0D-03 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:18:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99965595902530 48.00000000000001 3.4404097470286388E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.620 -0.311 0.625 > - a2=< -0.257 11.229 0.114 > - a3=< -1.255 0.462 9.614 > - reciprocal: b1=< 0.939 0.020 0.122 > - b2=< 0.029 0.560 -0.023 > - b3=< -0.061 -0.008 0.646 > - lattice: a= 6.657 b= 11.233 c= 9.707 - alpha= 86.527 beta= 92.166 gamma= 93.932 - omega= 722.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62539552 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:18:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088265267E+03 -0.52111E-02 0.10700E+01 - - 10 steepest descent iterations performed - 20 -0.2088356547E+03 -0.43784E-04 0.25164E-03 - 30 -0.2088357398E+03 -0.70094E-06 0.25229E-05 - 40 -0.2088357414E+03 -0.13676E-07 0.40444E-07 - 50 -0.2088357415E+03 -0.75116E-09 0.69950E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:18:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088357415E+03 ( -0.99446E+01/ion) - total orbital energy: 0.2243166921E+02 ( 0.46733E+00/electron) - hartree energy : 0.4593491127E+02 ( 0.95698E+00/electron) - exc-corr energy : -0.5280432770E+02 ( -0.11001E+01/electron) - ion-ion energy : -0.2008076732E+03 ( -0.95623E+01/ion) - - kinetic (planewave) : 0.1493407492E+03 ( 0.31113E+01/electron) - V_local (planewave) : -0.1463166688E+03 ( -0.30483E+01/electron) - V_nl (planewave) : -0.4182732292E+01 ( -0.87140E-01/electron) - V_Coul (planewave) : 0.9186982253E+02 ( 0.19140E+01/electron) - V_xc. (planewave) : -0.6827950144E+02 ( -0.14225E+01/electron) - Virial Coefficient : -0.8497953886E+00 - - orbital energies: - 0.6206459E+00 ( 16.889eV) - 0.5956694E+00 ( 16.209eV) - 0.5905013E+00 ( 16.068eV) - 0.5567898E+00 ( 15.151eV) - 0.5561783E+00 ( 15.135eV) - 0.5388185E+00 ( 14.662eV) - 0.5237805E+00 ( 14.253eV) - 0.5206444E+00 ( 14.168eV) - 0.4883459E+00 ( 13.289eV) - 0.4871997E+00 ( 13.257eV) - 0.4735966E+00 ( 12.887eV) - 0.4636765E+00 ( 12.617eV) - 0.4616228E+00 ( 12.561eV) - 0.4409747E+00 ( 12.000eV) - 0.4254808E+00 ( 11.578eV) - 0.4241427E+00 ( 11.542eV) - 0.4004700E+00 ( 10.897eV) - 0.3992969E+00 ( 10.866eV) - 0.3840551E+00 ( 10.451eV) - 0.3484102E+00 ( 9.481eV) - 0.3465532E+00 ( 9.430eV) - 0.3329387E+00 ( 9.060eV) - 0.3287735E+00 ( 8.946eV) - 0.3225007E+00 ( 8.776eV) - 0.3054785E+00 ( 8.313eV) - 0.2943497E+00 ( 8.010eV) - 0.2725806E+00 ( 7.417eV) - 0.2663544E+00 ( 7.248eV) - 0.2492768E+00 ( 6.783eV) - 0.2312436E+00 ( 6.293eV) - 0.2154708E+00 ( 5.863eV) - 0.1977098E+00 ( 5.380eV) - 0.1713074E+00 ( 4.662eV) - 0.1710836E+00 ( 4.655eV) - 0.1678516E+00 ( 4.568eV) - 0.1176372E+00 ( 3.201eV) - -0.6919384E-01 ( -1.883eV) - -0.7430995E-01 ( -2.022eV) - -0.1434402E+00 ( -3.903eV) - -0.1511537E+00 ( -4.113eV) - -0.1536670E+00 ( -4.182eV) - -0.1849744E+00 ( -5.033eV) - -0.1914208E+00 ( -5.209eV) - -0.2371865E+00 ( -6.454eV) - -0.2549789E+00 ( -6.938eV) - -0.3007430E+00 ( -8.184eV) - -0.3019254E+00 ( -8.216eV) - -0.4125817E+00 ( -11.227eV) - - Total PSPW energy : -0.2088357415E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307904E+01 - main loop : 0.164954E+02 - epilogue : 0.402279E-01 - total : 0.196146E+02 - cputime/step: 0.143438E+00 ( 115 evalulations, 47 linesearches) - - -Time spent doing total step - FFTs : 0.143974E+00 0.125195E-02 - dot products : 0.307781E+01 0.267635E-01 - geodesic : 0.291055E+01 0.253091E-01 - ffm_dgemm : 0.734282E+00 0.638506E-02 - fmf_dgemm : 0.236669E+01 0.205799E-01 - m_diagonalize : 0.552726E-01 0.480631E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.407780E+00 0.354591E-02 - local pseudopotentials : 0.728130E-03 0.633157E-05 - non-local pseudopotentials : 0.374527E+01 0.325675E-01 - hartree potentials : 0.138342E-01 0.120298E-03 - ion-ion interaction : 0.147664E+01 0.128404E-01 - structure factors : 0.118530E+00 0.103070E-02 - phase factors : 0.481606E-04 0.418787E-06 - masking and packing : 0.608320E+00 0.528974E-02 - queue fft : 0.546697E+01 0.475388E-01 - queue fft (serial) : 0.295378E+01 0.256850E-01 - queue fft (message passing): 0.209804E+01 0.182438E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:18:29 2011 <<< - Line search: - step= 1.00 grad=-3.6D-02 hess= 1.2D-01 energy= -208.835741 mode=bracket - new step= 0.15 predicted energy= -208.920534 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:18:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.299 0.629 > - a2=< -0.243 11.240 0.112 > - a3=< -1.265 0.456 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.243 c= 9.717 - alpha= 86.584 beta= 92.183 gamma= 93.746 - omega= 725.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62559903 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:18:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088993513E+03 -0.38180E-02 0.77608E+00 - - 10 steepest descent iterations performed - 20 -0.2089061828E+03 -0.34235E-04 0.18439E-03 - 30 -0.2089062509E+03 -0.54294E-06 0.20971E-05 - 40 -0.2089062522E+03 -0.10003E-07 0.34623E-07 - 50 -0.2089062523E+03 -0.77681E-09 0.43939E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:18:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089062523E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246528094E+02 ( 0.46803E+00/electron) - hartree energy : 0.4528903844E+02 ( 0.94352E+00/electron) - exc-corr energy : -0.5271716110E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015318192E+03 ( -0.95968E+01/ion) - - kinetic (planewave) : 0.1488524880E+03 ( 0.31011E+01/electron) - V_local (planewave) : -0.1446574772E+03 ( -0.30137E+01/electron) - V_nl (planewave) : -0.4141321181E+01 ( -0.86278E-01/electron) - V_Coul (planewave) : 0.9057807687E+02 ( 0.18870E+01/electron) - V_xc. (planewave) : -0.6816648557E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8490768865E+00 - - orbital energies: - 0.6087814E+00 ( 16.566eV) - 0.5943475E+00 ( 16.173eV) - 0.5831506E+00 ( 15.868eV) - 0.5539763E+00 ( 15.075eV) - 0.5471146E+00 ( 14.888eV) - 0.5285982E+00 ( 14.384eV) - 0.5237633E+00 ( 14.252eV) - 0.5160116E+00 ( 14.042eV) - 0.4891285E+00 ( 13.310eV) - 0.4838734E+00 ( 13.167eV) - 0.4642054E+00 ( 12.632eV) - 0.4622751E+00 ( 12.579eV) - 0.4569587E+00 ( 12.435eV) - 0.4398295E+00 ( 11.968eV) - 0.4354983E+00 ( 11.851eV) - 0.4300051E+00 ( 11.701eV) - 0.4050025E+00 ( 11.021eV) - 0.4046143E+00 ( 11.010eV) - 0.3878346E+00 ( 10.554eV) - 0.3512994E+00 ( 9.559eV) - 0.3420561E+00 ( 9.308eV) - 0.3347104E+00 ( 9.108eV) - 0.3301769E+00 ( 8.985eV) - 0.3097094E+00 ( 8.428eV) - 0.3023190E+00 ( 8.227eV) - 0.2985124E+00 ( 8.123eV) - 0.2830948E+00 ( 7.703eV) - 0.2711019E+00 ( 7.377eV) - 0.2518735E+00 ( 6.854eV) - 0.2330069E+00 ( 6.340eV) - 0.2116587E+00 ( 5.760eV) - 0.1999870E+00 ( 5.442eV) - 0.1747934E+00 ( 4.756eV) - 0.1712621E+00 ( 4.660eV) - 0.1691978E+00 ( 4.604eV) - 0.1286474E+00 ( 3.501eV) - -0.7405113E-01 ( -2.015eV) - -0.8047643E-01 ( -2.190eV) - -0.1387335E+00 ( -3.775eV) - -0.1470950E+00 ( -4.003eV) - -0.1580939E+00 ( -4.302eV) - -0.1836165E+00 ( -4.996eV) - -0.1858564E+00 ( -5.057eV) - -0.2344187E+00 ( -6.379eV) - -0.2510966E+00 ( -6.833eV) - -0.2879244E+00 ( -7.835eV) - -0.2993544E+00 ( -8.146eV) - -0.4050186E+00 ( -11.021eV) - - Total PSPW energy : -0.2089062523E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307729E+01 - main loop : 0.164003E+02 - epilogue : 0.399480E-01 - total : 0.195175E+02 - cputime/step: 0.143862E+00 ( 114 evalulations, 46 linesearches) - - -Time spent doing total step - FFTs : 0.141726E+00 0.124321E-02 - dot products : 0.304831E+01 0.267396E-01 - geodesic : 0.283496E+01 0.248681E-01 - ffm_dgemm : 0.724991E+00 0.635957E-02 - fmf_dgemm : 0.232649E+01 0.204078E-01 - m_diagonalize : 0.541518E-01 0.475016E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.404288E+00 0.354639E-02 - local pseudopotentials : 0.607014E-03 0.532468E-05 - non-local pseudopotentials : 0.376742E+01 0.330475E-01 - hartree potentials : 0.133514E-01 0.117118E-03 - ion-ion interaction : 0.147594E+01 0.129469E-01 - structure factors : 0.116606E+00 0.102286E-02 - phase factors : 0.500679E-04 0.439192E-06 - masking and packing : 0.602403E+00 0.528423E-02 - queue fft : 0.542052E+01 0.475484E-01 - queue fft (serial) : 0.294291E+01 0.258150E-01 - queue fft (message passing): 0.208485E+01 0.182882E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:18:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:18:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562665 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:18:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089189463E+03 -0.75825E-04 0.14116E-01 - 20 -0.2089190799E+03 -0.88427E-06 0.39327E-05 - 30 -0.2089190816E+03 -0.16240E-07 0.39257E-07 - 40 -0.2089190817E+03 -0.98693E-09 0.65687E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:19:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089190817E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246386142E+02 ( 0.46800E+00/electron) - hartree energy : 0.4525634721E+02 ( 0.94284E+00/electron) - exc-corr energy : -0.5270899976E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015735758E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488286813E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445749636E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4146571111E+01 ( -0.86387E-01/electron) - V_Coul (planewave) : 0.9051269441E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815597963E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490622828E+00 - - orbital energies: - 0.6074827E+00 ( 16.531eV) - 0.5941521E+00 ( 16.168eV) - 0.5826022E+00 ( 15.854eV) - 0.5539355E+00 ( 15.073eV) - 0.5473701E+00 ( 14.895eV) - 0.5285059E+00 ( 14.381eV) - 0.5213956E+00 ( 14.188eV) - 0.5139969E+00 ( 13.987eV) - 0.4894600E+00 ( 13.319eV) - 0.4832972E+00 ( 13.151eV) - 0.4635581E+00 ( 12.614eV) - 0.4615819E+00 ( 12.560eV) - 0.4557264E+00 ( 12.401eV) - 0.4419187E+00 ( 12.025eV) - 0.4347142E+00 ( 11.829eV) - 0.4312330E+00 ( 11.735eV) - 0.4057566E+00 ( 11.041eV) - 0.4047940E+00 ( 11.015eV) - 0.3876722E+00 ( 10.549eV) - 0.3521067E+00 ( 9.581eV) - 0.3414586E+00 ( 9.292eV) - 0.3354216E+00 ( 9.127eV) - 0.3302652E+00 ( 8.987eV) - 0.3091060E+00 ( 8.411eV) - 0.3017605E+00 ( 8.211eV) - 0.2976878E+00 ( 8.101eV) - 0.2836779E+00 ( 7.719eV) - 0.2717270E+00 ( 7.394eV) - 0.2520796E+00 ( 6.859eV) - 0.2331037E+00 ( 6.343eV) - 0.2110818E+00 ( 5.744eV) - 0.2011057E+00 ( 5.472eV) - 0.1747121E+00 ( 4.754eV) - 0.1714317E+00 ( 4.665eV) - 0.1690632E+00 ( 4.600eV) - 0.1299556E+00 ( 3.536eV) - -0.7399507E-01 ( -2.014eV) - -0.8200033E-01 ( -2.231eV) - -0.1376763E+00 ( -3.746eV) - -0.1464913E+00 ( -3.986eV) - -0.1585579E+00 ( -4.315eV) - -0.1836266E+00 ( -4.997eV) - -0.1853379E+00 ( -5.043eV) - -0.2340170E+00 ( -6.368eV) - -0.2508894E+00 ( -6.827eV) - -0.2867957E+00 ( -7.804eV) - -0.2993355E+00 ( -8.145eV) - -0.4042442E+00 ( -11.000eV) - - Total PSPW energy : -0.2089190817E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307676E+01 - main loop : 0.124738E+02 - epilogue : 0.401330E-01 - total : 0.155907E+02 - cputime/step: 0.148498E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.106755E+00 0.127090E-02 - dot products : 0.226871E+01 0.270085E-01 - geodesic : 0.242087E+01 0.288198E-01 - ffm_dgemm : 0.473125E+00 0.563244E-02 - fmf_dgemm : 0.186140E+01 0.221595E-01 - m_diagonalize : 0.440207E-01 0.524055E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297927E+00 0.354675E-02 - local pseudopotentials : 0.607014E-03 0.722635E-05 - non-local pseudopotentials : 0.281210E+01 0.334774E-01 - hartree potentials : 0.111771E-01 0.133060E-03 - ion-ion interaction : 0.118161E+01 0.140668E-01 - structure factors : 0.899479E-01 0.107081E-02 - phase factors : 0.488758E-04 0.581855E-06 - masking and packing : 0.447872E+00 0.533181E-02 - queue fft : 0.400561E+01 0.476858E-01 - queue fft (serial) : 0.215673E+01 0.256753E-01 - queue fft (message passing): 0.153282E+01 0.182479E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:19:04 2011 <<< -warning: line search wanted E= -208.920534 found E= -208.906252 Backtracked to alpha= 0.04 - - -------- - Step 176 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14294425 5.14148462 3.38765984 - 2 Si 14.0000 3.98163313 6.25783558 6.97944955 - 3 Si 14.0000 1.04455966 10.10210493 4.23574447 - 4 Si 14.0000 4.08001773 1.29721528 6.13136492 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69144540 8.26087940 8.84491379 - 7 Mg 12.0000 4.43313198 3.13844081 1.52219560 - 8 O 8.0000 0.43929246 8.51977128 1.80781424 - 9 O 8.0000 4.68528492 2.87954893 8.55929515 - 10 O 8.0000 3.43844876 7.02754390 4.01242003 - 11 O 8.0000 1.68612862 4.37177631 6.35468936 - 12 O 8.0000 1.57117031 4.62646529 0.56958217 - 13 O 8.0000 3.55340707 6.77285492 9.79752722 - 14 O 8.0000 1.74627055 1.48344322 2.50279021 - 15 O 8.0000 3.37830683 9.91587699 7.86431918 - 16 O 8.0000 4.40634942 10.78817283 3.80187751 - 17 O 8.0000 0.71822796 0.61114738 6.56523188 - 18 O 8.0000 -0.01132988 7.71101510 5.77132269 - 19 O 8.0000 5.13590726 3.68830511 4.59578670 - 20 H 1.0000 4.72436153 7.45833841 2.46785536 - 21 H 1.0000 0.40021585 3.94098180 7.89925403 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:19:04 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562665 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:19:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089190817E+03 -0.38801E-09 0.58960E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:19:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089190817E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246386245E+02 ( 0.46800E+00/electron) - hartree energy : 0.4525634832E+02 ( 0.94284E+00/electron) - exc-corr energy : -0.5270900002E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015735758E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488286838E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445749660E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4146571975E+01 ( -0.86387E-01/electron) - V_Coul (planewave) : 0.9051269664E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815597998E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490622783E+00 - - orbital energies: - 0.6074827E+00 ( 16.531eV) - 0.5941522E+00 ( 16.168eV) - 0.5826022E+00 ( 15.854eV) - 0.5539355E+00 ( 15.073eV) - 0.5473702E+00 ( 14.895eV) - 0.5285060E+00 ( 14.381eV) - 0.5213956E+00 ( 14.188eV) - 0.5139970E+00 ( 13.987eV) - 0.4894601E+00 ( 13.319eV) - 0.4832972E+00 ( 13.151eV) - 0.4635581E+00 ( 12.614eV) - 0.4615819E+00 ( 12.560eV) - 0.4557264E+00 ( 12.401eV) - 0.4419187E+00 ( 12.025eV) - 0.4347143E+00 ( 11.829eV) - 0.4312330E+00 ( 11.735eV) - 0.4057566E+00 ( 11.041eV) - 0.4047940E+00 ( 11.015eV) - 0.3876722E+00 ( 10.549eV) - 0.3521067E+00 ( 9.581eV) - 0.3414586E+00 ( 9.292eV) - 0.3354216E+00 ( 9.127eV) - 0.3302652E+00 ( 8.987eV) - 0.3091060E+00 ( 8.411eV) - 0.3017605E+00 ( 8.211eV) - 0.2976878E+00 ( 8.101eV) - 0.2836779E+00 ( 7.719eV) - 0.2717270E+00 ( 7.394eV) - 0.2520796E+00 ( 6.859eV) - 0.2331037E+00 ( 6.343eV) - 0.2110819E+00 ( 5.744eV) - 0.2011057E+00 ( 5.472eV) - 0.1747121E+00 ( 4.754eV) - 0.1714317E+00 ( 4.665eV) - 0.1690632E+00 ( 4.600eV) - 0.1299556E+00 ( 3.536eV) - -0.7399505E-01 ( -2.014eV) - -0.8200030E-01 ( -2.231eV) - -0.1376763E+00 ( -3.746eV) - -0.1464913E+00 ( -3.986eV) - -0.1585579E+00 ( -4.315eV) - -0.1836265E+00 ( -4.997eV) - -0.1853379E+00 ( -5.043eV) - -0.2340170E+00 ( -6.368eV) - -0.2508894E+00 ( -6.827eV) - -0.2867956E+00 ( -7.804eV) - -0.2993355E+00 ( -8.145eV) - -0.4042442E+00 ( -11.000eV) - - Total PSPW energy : -0.2089190817E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00102 0.00416 0.00172 ) - 2 Si ( -0.00102 -0.00416 -0.00172 ) - 3 Si ( 0.00333 -0.00129 -0.00598 ) - 4 Si ( -0.00333 0.00129 0.00598 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00160 0.00214 -0.00133 ) - 7 Mg ( 0.00160 -0.00214 0.00133 ) - 8 O ( 0.01334 0.00371 -0.01313 ) - 9 O ( -0.01334 -0.00371 0.01313 ) - 10 O ( 0.00191 0.01217 0.02521 ) - 11 O ( -0.00191 -0.01217 -0.02521 ) - 12 O ( -0.01449 -0.00078 0.02557 ) - 13 O ( 0.01449 0.00078 -0.02557 ) - 14 O ( -0.01396 -0.00557 0.00405 ) - 15 O ( 0.01396 0.00557 -0.00405 ) - 16 O ( -0.01382 0.00990 0.01884 ) - 17 O ( 0.01382 -0.00990 -0.01884 ) - 18 O ( 0.00031 -0.00243 0.00951 ) - 19 O ( -0.00031 0.00243 -0.00951 ) - 20 H ( 0.00310 0.00061 0.00019 ) - 21 H ( -0.00310 -0.00061 -0.00019 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.785727E-01 - |F|/nion = 0.374156E-02 - max|Fatom|= 0.293948E-01 ( 1.512eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03289 0.01652 -0.01366 ) - ( 0.02571 0.03105 -0.00531 ) - ( -0.01557 -0.00342 0.00513 ) - =================================================== - |S| = 0.58947E-01 - pressure = 0.230E-01 au - = 0.677E+01 Mbar - = 0.677E+03 GPa - = 0.668E+07 atm - - - dE/da = 0.03010 - dE/db = 0.03065 - dE/dc = 0.00661 - dE/dalpha = 0.06013 - dE/dbeta = 0.12645 - dE/dgamma = -0.18626 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224545E+00 - main loop : 0.551094E+01 - epilogue : 0.401099E-01 - total : 0.577559E+01 - cputime/step: 0.137773E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.356154E-01 0.890386E-02 - dot products : 0.315257E+00 0.788142E-01 - geodesic : 0.447757E-01 0.111939E-01 - ffm_dgemm : 0.142589E-01 0.356472E-02 - fmf_dgemm : 0.419712E-01 0.104928E-01 - m_diagonalize : 0.241685E-02 0.604212E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141830E-01 0.354576E-02 - local pseudopotentials : 0.506997E-02 0.126749E-02 - non-local pseudopotentials : 0.506521E+00 0.126630E+00 - hartree potentials : 0.608206E-03 0.152051E-03 - ion-ion interaction : 0.123862E+01 0.309656E+00 - structure factors : 0.316966E-01 0.792414E-02 - phase factors : 0.553131E-04 0.138283E-04 - masking and packing : 0.503752E-01 0.125938E-01 - queue fft : 0.191047E+00 0.477617E-01 - queue fft (serial) : 0.102945E+00 0.257363E-01 - queue fft (message passing): 0.732269E-01 0.183067E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:19:10 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 176 -208.91908168 -1.2D-03 0.26406 0.08805 0.00038 0.00126 12510.3 - ok ok - - Forcing step in negative mode 1 eval=-3.7D+01 grad=-1.7D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-6.3D+00 grad= 3.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-5.0D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.2D-01 grad=-1.4D-02 step= 2.6D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:19:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99965680206725 48.00000000000000 3.4319793275017219E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.623 -0.306 0.638 > - a2=< -0.251 11.232 0.113 > - a3=< -1.240 0.459 9.614 > - reciprocal: b1=< 0.938 0.020 0.120 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.063 -0.008 0.646 > - lattice: a= 6.660 b= 11.236 c= 9.705 - alpha= 86.553 beta= 91.962 gamma= 93.850 - omega= 723.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62557210 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:19:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088841543E+03 -0.20415E-03 0.40681E-01 - 20 -0.2088845152E+03 -0.23508E-05 0.10826E-04 - 30 -0.2088845197E+03 -0.42361E-07 0.96305E-07 - 40 -0.2088845198E+03 -0.65342E-09 0.18949E-08 - 50 -0.2088845198E+03 -0.52299E-09 0.22197E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:19:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088845198E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2258629093E+02 ( 0.47055E+00/electron) - hartree energy : 0.4528984413E+02 ( 0.94354E+00/electron) - exc-corr energy : -0.5274873492E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2016395586E+03 ( -0.96019E+01/ion) - - kinetic (planewave) : 0.1489841943E+03 ( 0.31038E+01/electron) - V_local (planewave) : -0.1446232263E+03 ( -0.30130E+01/electron) - V_nl (planewave) : -0.4147038499E+01 ( -0.86397E-01/electron) - V_Coul (planewave) : 0.9057968826E+02 ( 0.18871E+01/electron) - V_xc. (planewave) : -0.6820732685E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8483980731E+00 - - orbital energies: - 0.6121336E+00 ( 16.657eV) - 0.5957217E+00 ( 16.211eV) - 0.5853083E+00 ( 15.927eV) - 0.5559686E+00 ( 15.129eV) - 0.5481196E+00 ( 14.915eV) - 0.5298850E+00 ( 14.419eV) - 0.5270940E+00 ( 14.343eV) - 0.5189827E+00 ( 14.122eV) - 0.4917090E+00 ( 13.380eV) - 0.4864163E+00 ( 13.236eV) - 0.4659758E+00 ( 12.680eV) - 0.4640017E+00 ( 12.626eV) - 0.4601309E+00 ( 12.521eV) - 0.4400352E+00 ( 11.974eV) - 0.4375756E+00 ( 11.907eV) - 0.4305342E+00 ( 11.716eV) - 0.4057119E+00 ( 11.040eV) - 0.4055074E+00 ( 11.035eV) - 0.3888733E+00 ( 10.582eV) - 0.3518687E+00 ( 9.575eV) - 0.3444030E+00 ( 9.372eV) - 0.3356366E+00 ( 9.133eV) - 0.3317416E+00 ( 9.027eV) - 0.3111036E+00 ( 8.466eV) - 0.3045044E+00 ( 8.286eV) - 0.2995289E+00 ( 8.151eV) - 0.2832927E+00 ( 7.709eV) - 0.2717643E+00 ( 7.395eV) - 0.2524933E+00 ( 6.871eV) - 0.2340371E+00 ( 6.369eV) - 0.2133948E+00 ( 5.807eV) - 0.1998378E+00 ( 5.438eV) - 0.1752453E+00 ( 4.769eV) - 0.1712411E+00 ( 4.660eV) - 0.1704637E+00 ( 4.639eV) - 0.1283258E+00 ( 3.492eV) - -0.7223789E-01 ( -1.966eV) - -0.7752198E-01 ( -2.109eV) - -0.1378190E+00 ( -3.750eV) - -0.1458624E+00 ( -3.969eV) - -0.1566563E+00 ( -4.263eV) - -0.1830367E+00 ( -4.981eV) - -0.1851777E+00 ( -5.039eV) - -0.2335103E+00 ( -6.354eV) - -0.2506594E+00 ( -6.821eV) - -0.2881233E+00 ( -7.840eV) - -0.2991673E+00 ( -8.141eV) - -0.4056500E+00 ( -11.038eV) - - Total PSPW energy : -0.2088845198E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307864E+01 - main loop : 0.140362E+02 - epilogue : 0.400190E-01 - total : 0.171549E+02 - cputime/step: 0.149322E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118449E+00 0.126010E-02 - dot products : 0.252970E+01 0.269117E-01 - geodesic : 0.266429E+01 0.283435E-01 - ffm_dgemm : 0.522909E+00 0.556286E-02 - fmf_dgemm : 0.205501E+01 0.218618E-01 - m_diagonalize : 0.485373E-01 0.516354E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333351E+00 0.354629E-02 - local pseudopotentials : 0.673056E-03 0.716017E-05 - non-local pseudopotentials : 0.313280E+01 0.333277E-01 - hartree potentials : 0.122092E-01 0.129885E-03 - ion-ion interaction : 0.147625E+01 0.157047E-01 - structure factors : 0.108931E+00 0.115884E-02 - phase factors : 0.481606E-04 0.512346E-06 - masking and packing : 0.500017E+00 0.531933E-02 - queue fft : 0.447067E+01 0.475603E-01 - queue fft (serial) : 0.241652E+01 0.257076E-01 - queue fft (message passing): 0.171539E+01 0.182488E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:19:27 2011 <<< - Line search: - step= 1.00 grad=-7.1D-03 hess= 4.2D-02 energy= -208.884520 mode=bracket - new step= 0.09 predicted energy= -208.919383 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:19:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.588 beta= 92.166 gamma= 93.733 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562177 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:19:30 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089061724E+03 -0.18475E-03 0.33930E-01 - 20 -0.2089065009E+03 -0.22194E-05 0.99315E-05 - 30 -0.2089065052E+03 -0.41016E-07 0.94559E-07 - 40 -0.2089065053E+03 -0.77675E-09 0.19361E-08 - 50 -0.2089065053E+03 -0.52344E-09 0.21983E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:19:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089065053E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2247631466E+02 ( 0.46826E+00/electron) - hartree energy : 0.4524954962E+02 ( 0.94270E+00/electron) - exc-corr energy : -0.5271037348E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015805737E+03 ( -0.95991E+01/ion) - - kinetic (planewave) : 0.1488157137E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445488789E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4131942595E+01 ( -0.86082E-01/electron) - V_Coul (planewave) : 0.9049909925E+02 ( 0.18854E+01/electron) - V_xc. (planewave) : -0.6815767679E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8489654480E+00 - - orbital energies: - 0.6080732E+00 ( 16.547eV) - 0.5942900E+00 ( 16.172eV) - 0.5826644E+00 ( 15.855eV) - 0.5540494E+00 ( 15.077eV) - 0.5473910E+00 ( 14.895eV) - 0.5289581E+00 ( 14.394eV) - 0.5218845E+00 ( 14.201eV) - 0.5146086E+00 ( 14.003eV) - 0.4897451E+00 ( 13.327eV) - 0.4838981E+00 ( 13.168eV) - 0.4637063E+00 ( 12.618eV) - 0.4619302E+00 ( 12.570eV) - 0.4560962E+00 ( 12.411eV) - 0.4417684E+00 ( 12.021eV) - 0.4351181E+00 ( 11.840eV) - 0.4311793E+00 ( 11.733eV) - 0.4057400E+00 ( 11.041eV) - 0.4048288E+00 ( 11.016eV) - 0.3878168E+00 ( 10.553eV) - 0.3520976E+00 ( 9.581eV) - 0.3416674E+00 ( 9.297eV) - 0.3355469E+00 ( 9.131eV) - 0.3303605E+00 ( 8.990eV) - 0.3093048E+00 ( 8.417eV) - 0.3020254E+00 ( 8.219eV) - 0.2979671E+00 ( 8.108eV) - 0.2837354E+00 ( 7.721eV) - 0.2718305E+00 ( 7.397eV) - 0.2521125E+00 ( 6.860eV) - 0.2332194E+00 ( 6.346eV) - 0.2112213E+00 ( 5.748eV) - 0.2010311E+00 ( 5.470eV) - 0.1749330E+00 ( 4.760eV) - 0.1713550E+00 ( 4.663eV) - 0.1692445E+00 ( 4.605eV) - 0.1298592E+00 ( 3.534eV) - -0.7402895E-01 ( -2.014eV) - -0.8176533E-01 ( -2.225eV) - -0.1378284E+00 ( -3.751eV) - -0.1465288E+00 ( -3.987eV) - -0.1585022E+00 ( -4.313eV) - -0.1835739E+00 ( -4.995eV) - -0.1853536E+00 ( -5.044eV) - -0.2340785E+00 ( -6.370eV) - -0.2508484E+00 ( -6.826eV) - -0.2869402E+00 ( -7.808eV) - -0.2993116E+00 ( -8.145eV) - -0.4043412E+00 ( -11.003eV) - - Total PSPW energy : -0.2089065053E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307355E+01 - main loop : 0.142951E+02 - epilogue : 0.396929E-01 - total : 0.174083E+02 - cputime/step: 0.152075E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117775E+00 0.125293E-02 - dot products : 0.255850E+01 0.272181E-01 - geodesic : 0.274123E+01 0.291620E-01 - ffm_dgemm : 0.524999E+00 0.558509E-02 - fmf_dgemm : 0.209184E+01 0.222536E-01 - m_diagonalize : 0.481856E-01 0.512613E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333329E+00 0.354606E-02 - local pseudopotentials : 0.715971E-03 0.761671E-05 - non-local pseudopotentials : 0.327348E+01 0.348242E-01 - hartree potentials : 0.121732E-01 0.129502E-03 - ion-ion interaction : 0.147697E+01 0.157124E-01 - structure factors : 0.107535E+00 0.114399E-02 - phase factors : 0.512600E-04 0.545319E-06 - masking and packing : 0.499185E+00 0.531048E-02 - queue fft : 0.448852E+01 0.477502E-01 - queue fft (serial) : 0.243089E+01 0.258605E-01 - queue fft (message passing): 0.171047E+01 0.181965E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:19:45 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:19:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562543 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:19:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089144227E+03 -0.11392E-05 0.17437E-03 - 20 -0.2089144248E+03 -0.13229E-07 0.60578E-07 - 30 -0.2089144248E+03 -0.76741E-09 0.46113E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:19:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089144248E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246717701E+02 ( 0.46807E+00/electron) - hartree energy : 0.4525317069E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5270891570E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015753496E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488212363E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445633544E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4141212163E+01 ( -0.86275E-01/electron) - V_Coul (planewave) : 0.9050634138E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815583415E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490324529E+00 - - orbital energies: - 0.6077722E+00 ( 16.538eV) - 0.5942794E+00 ( 16.171eV) - 0.5825434E+00 ( 15.852eV) - 0.5540531E+00 ( 15.077eV) - 0.5474996E+00 ( 14.898eV) - 0.5289125E+00 ( 14.393eV) - 0.5216391E+00 ( 14.195eV) - 0.5140518E+00 ( 13.988eV) - 0.4894018E+00 ( 13.317eV) - 0.4832877E+00 ( 13.151eV) - 0.4635942E+00 ( 12.615eV) - 0.4616497E+00 ( 12.562eV) - 0.4556826E+00 ( 12.400eV) - 0.4417877E+00 ( 12.022eV) - 0.4347661E+00 ( 11.831eV) - 0.4311794E+00 ( 11.733eV) - 0.4057346E+00 ( 11.041eV) - 0.4047896E+00 ( 11.015eV) - 0.3876910E+00 ( 10.550eV) - 0.3520183E+00 ( 9.579eV) - 0.3415528E+00 ( 9.294eV) - 0.3354290E+00 ( 9.128eV) - 0.3302896E+00 ( 8.988eV) - 0.3092319E+00 ( 8.415eV) - 0.3018860E+00 ( 8.215eV) - 0.2978575E+00 ( 8.105eV) - 0.2836951E+00 ( 7.720eV) - 0.2717900E+00 ( 7.396eV) - 0.2521263E+00 ( 6.861eV) - 0.2330575E+00 ( 6.342eV) - 0.2111384E+00 ( 5.745eV) - 0.2011542E+00 ( 5.474eV) - 0.1747392E+00 ( 4.755eV) - 0.1714070E+00 ( 4.664eV) - 0.1691259E+00 ( 4.602eV) - 0.1299340E+00 ( 3.536eV) - -0.7404028E-01 ( -2.015eV) - -0.8199294E-01 ( -2.231eV) - -0.1377612E+00 ( -3.749eV) - -0.1465185E+00 ( -3.987eV) - -0.1585833E+00 ( -4.315eV) - -0.1835820E+00 ( -4.996eV) - -0.1853374E+00 ( -5.043eV) - -0.2340506E+00 ( -6.369eV) - -0.2508770E+00 ( -6.827eV) - -0.2868557E+00 ( -7.806eV) - -0.2993186E+00 ( -8.145eV) - -0.4042420E+00 ( -11.000eV) - - Total PSPW energy : -0.2089144248E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307129E+01 - main loop : 0.920825E+01 - epilogue : 0.397789E-01 - total : 0.123193E+02 - cputime/step: 0.148520E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.783186E-01 0.126320E-02 - dot products : 0.167653E+01 0.270408E-01 - geodesic : 0.175277E+01 0.282705E-01 - ffm_dgemm : 0.344324E+00 0.555362E-02 - fmf_dgemm : 0.133488E+01 0.215304E-01 - m_diagonalize : 0.327067E-01 0.527528E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219875E+00 0.354637E-02 - local pseudopotentials : 0.612974E-03 0.988668E-05 - non-local pseudopotentials : 0.209300E+01 0.337580E-01 - hartree potentials : 0.828052E-02 0.133557E-03 - ion-ion interaction : 0.886610E+00 0.143002E-01 - structure factors : 0.679438E-01 0.109587E-02 - phase factors : 0.479221E-04 0.772938E-06 - masking and packing : 0.334134E+00 0.538926E-02 - queue fft : 0.292639E+01 0.471999E-01 - queue fft (serial) : 0.159026E+01 0.256493E-01 - queue fft (message passing): 0.110605E+01 0.178395E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:19:57 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:19:57 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.267 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.592 beta= 92.190 gamma= 93.719 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562788 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:20:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089189288E+03 -0.63695E-06 0.81782E-04 - 20 -0.2089189299E+03 -0.69066E-08 0.36117E-07 - 30 -0.2089189299E+03 -0.94727E-09 0.20710E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:20:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089189299E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246136022E+02 ( 0.46795E+00/electron) - hartree energy : 0.4525518655E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5270800373E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015717857E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488233191E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445723878E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4145258340E+01 ( -0.86360E-01/electron) - V_Coul (planewave) : 0.9051037310E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815468585E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490736508E+00 - - orbital energies: - 0.6073999E+00 ( 16.528eV) - 0.5941092E+00 ( 16.167eV) - 0.5825429E+00 ( 15.852eV) - 0.5538910E+00 ( 15.072eV) - 0.5473522E+00 ( 14.894eV) - 0.5284822E+00 ( 14.381eV) - 0.5212947E+00 ( 14.185eV) - 0.5138808E+00 ( 13.984eV) - 0.4894439E+00 ( 13.319eV) - 0.4832535E+00 ( 13.150eV) - 0.4635113E+00 ( 12.613eV) - 0.4615297E+00 ( 12.559eV) - 0.4556405E+00 ( 12.399eV) - 0.4419696E+00 ( 12.027eV) - 0.4346547E+00 ( 11.828eV) - 0.4312582E+00 ( 11.735eV) - 0.4057662E+00 ( 11.042eV) - 0.4047722E+00 ( 11.014eV) - 0.3876407E+00 ( 10.548eV) - 0.3521153E+00 ( 9.582eV) - 0.3413986E+00 ( 9.290eV) - 0.3354306E+00 ( 9.128eV) - 0.3302345E+00 ( 8.986eV) - 0.3090755E+00 ( 8.410eV) - 0.3017099E+00 ( 8.210eV) - 0.2976408E+00 ( 8.099eV) - 0.2836813E+00 ( 7.719eV) - 0.2717298E+00 ( 7.394eV) - 0.2520749E+00 ( 6.859eV) - 0.2330888E+00 ( 6.343eV) - 0.2110325E+00 ( 5.743eV) - 0.2011368E+00 ( 5.473eV) - 0.1747027E+00 ( 4.754eV) - 0.1714297E+00 ( 4.665eV) - 0.1690345E+00 ( 4.600eV) - 0.1299918E+00 ( 3.537eV) - -0.7404153E-01 ( -2.015eV) - -0.8210684E-01 ( -2.234eV) - -0.1376761E+00 ( -3.746eV) - -0.1465122E+00 ( -3.987eV) - -0.1586016E+00 ( -4.316eV) - -0.1836483E+00 ( -4.997eV) - -0.1853515E+00 ( -5.044eV) - -0.2340326E+00 ( -6.368eV) - -0.2509033E+00 ( -6.827eV) - -0.2867788E+00 ( -7.804eV) - -0.2993466E+00 ( -8.146eV) - -0.4042219E+00 ( -11.000eV) - - Total PSPW energy : -0.2089189299E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307644E+01 - main loop : 0.860871E+01 - epilogue : 0.399001E-01 - total : 0.117250E+02 - cputime/step: 0.151030E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.730455E-01 0.128150E-02 - dot products : 0.155027E+01 0.271978E-01 - geodesic : 0.164305E+01 0.288254E-01 - ffm_dgemm : 0.320740E+00 0.562702E-02 - fmf_dgemm : 0.125405E+01 0.220009E-01 - m_diagonalize : 0.302184E-01 0.530147E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202106E+00 0.354573E-02 - local pseudopotentials : 0.932932E-03 0.163672E-04 - non-local pseudopotentials : 0.192923E+01 0.338461E-01 - hartree potentials : 0.765324E-02 0.134267E-03 - ion-ion interaction : 0.886444E+00 0.155517E-01 - structure factors : 0.648773E-01 0.113820E-02 - phase factors : 0.519753E-04 0.911846E-06 - masking and packing : 0.309034E+00 0.542166E-02 - queue fft : 0.272235E+01 0.477605E-01 - queue fft (serial) : 0.146449E+01 0.256928E-01 - queue fft (message passing): 0.104220E+01 0.182842E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:20:09 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:20:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996066366384 48.00000000000000 3.9336336158157792E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562543 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:20:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089144308E+03 -0.53147E-06 0.80269E-04 - 20 -0.2089144317E+03 -0.55779E-08 0.28608E-07 - 30 -0.2089144317E+03 -0.70278E-09 0.15442E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:20:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089144317E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246723208E+02 ( 0.46807E+00/electron) - hartree energy : 0.4525263073E+02 ( 0.94276E+00/electron) - exc-corr energy : -0.5270891249E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015759520E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488212541E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445622354E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4141216602E+01 ( -0.86275E-01/electron) - V_Coul (planewave) : 0.9050526146E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815583142E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490321008E+00 - - orbital energies: - 0.6077647E+00 ( 16.538eV) - 0.5942807E+00 ( 16.171eV) - 0.5825430E+00 ( 15.852eV) - 0.5540542E+00 ( 15.077eV) - 0.5475023E+00 ( 14.898eV) - 0.5289177E+00 ( 14.393eV) - 0.5216441E+00 ( 14.195eV) - 0.5140524E+00 ( 13.988eV) - 0.4894008E+00 ( 13.317eV) - 0.4832887E+00 ( 13.151eV) - 0.4635884E+00 ( 12.615eV) - 0.4616488E+00 ( 12.562eV) - 0.4556870E+00 ( 12.400eV) - 0.4417922E+00 ( 12.022eV) - 0.4347637E+00 ( 11.831eV) - 0.4311837E+00 ( 11.733eV) - 0.4057313E+00 ( 11.041eV) - 0.4047898E+00 ( 11.015eV) - 0.3876874E+00 ( 10.550eV) - 0.3520184E+00 ( 9.579eV) - 0.3415537E+00 ( 9.294eV) - 0.3354313E+00 ( 9.128eV) - 0.3302935E+00 ( 8.988eV) - 0.3092307E+00 ( 8.415eV) - 0.3018823E+00 ( 8.215eV) - 0.2978532E+00 ( 8.105eV) - 0.2836978E+00 ( 7.720eV) - 0.2717921E+00 ( 7.396eV) - 0.2521279E+00 ( 6.861eV) - 0.2330549E+00 ( 6.342eV) - 0.2111397E+00 ( 5.745eV) - 0.2011521E+00 ( 5.474eV) - 0.1747423E+00 ( 4.755eV) - 0.1714073E+00 ( 4.664eV) - 0.1691279E+00 ( 4.602eV) - 0.1299412E+00 ( 3.536eV) - -0.7403875E-01 ( -2.015eV) - -0.8198951E-01 ( -2.231eV) - -0.1377596E+00 ( -3.749eV) - -0.1465239E+00 ( -3.987eV) - -0.1585839E+00 ( -4.315eV) - -0.1835811E+00 ( -4.996eV) - -0.1853356E+00 ( -5.043eV) - -0.2340458E+00 ( -6.369eV) - -0.2508774E+00 ( -6.827eV) - -0.2868590E+00 ( -7.806eV) - -0.2993164E+00 ( -8.145eV) - -0.4042401E+00 ( -11.000eV) - - Total PSPW energy : -0.2089144317E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308353E+01 - main loop : 0.843369E+01 - epilogue : 0.399008E-01 - total : 0.115571E+02 - cputime/step: 0.147959E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.722642E-01 0.126779E-02 - dot products : 0.148717E+01 0.260907E-01 - geodesic : 0.147860E+01 0.259403E-01 - ffm_dgemm : 0.319078E+00 0.559786E-02 - fmf_dgemm : 0.123077E+01 0.215925E-01 - m_diagonalize : 0.300822E-01 0.527758E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202033E+00 0.354444E-02 - local pseudopotentials : 0.722885E-03 0.126822E-04 - non-local pseudopotentials : 0.194461E+01 0.341160E-01 - hartree potentials : 0.760698E-02 0.133456E-03 - ion-ion interaction : 0.885716E+00 0.155389E-01 - structure factors : 0.657253E-01 0.115308E-02 - phase factors : 0.500679E-04 0.878384E-06 - masking and packing : 0.307594E+00 0.539639E-02 - queue fft : 0.268737E+01 0.471469E-01 - queue fft (serial) : 0.146029E+01 0.256192E-01 - queue fft (message passing): 0.101544E+01 0.178147E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:20:20 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:20:20 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562543 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:20:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089144453E+03 -0.33165E-08 0.75447E-06 - 20 -0.2089144453E+03 -0.79365E-09 0.68485E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:20:25 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089144453E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246730540E+02 ( 0.46807E+00/electron) - hartree energy : 0.4525151165E+02 ( 0.94274E+00/electron) - exc-corr energy : -0.5270889710E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015771558E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488212287E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445599372E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4141195649E+01 ( -0.86275E-01/electron) - V_Coul (planewave) : 0.9050302329E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815581379E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490315824E+00 - - orbital energies: - 0.6077522E+00 ( 16.538eV) - 0.5942819E+00 ( 16.171eV) - 0.5825422E+00 ( 15.852eV) - 0.5540569E+00 ( 15.077eV) - 0.5475067E+00 ( 14.899eV) - 0.5289276E+00 ( 14.393eV) - 0.5216538E+00 ( 14.195eV) - 0.5140524E+00 ( 13.988eV) - 0.4893986E+00 ( 13.317eV) - 0.4832913E+00 ( 13.151eV) - 0.4635764E+00 ( 12.615eV) - 0.4616464E+00 ( 12.562eV) - 0.4556949E+00 ( 12.400eV) - 0.4418008E+00 ( 12.022eV) - 0.4347597E+00 ( 11.831eV) - 0.4311927E+00 ( 11.733eV) - 0.4057245E+00 ( 11.040eV) - 0.4047894E+00 ( 11.015eV) - 0.3876798E+00 ( 10.549eV) - 0.3520176E+00 ( 9.579eV) - 0.3415561E+00 ( 9.294eV) - 0.3354356E+00 ( 9.128eV) - 0.3303014E+00 ( 8.988eV) - 0.3092269E+00 ( 8.415eV) - 0.3018747E+00 ( 8.214eV) - 0.2978437E+00 ( 8.105eV) - 0.2837028E+00 ( 7.720eV) - 0.2717956E+00 ( 7.396eV) - 0.2521318E+00 ( 6.861eV) - 0.2330491E+00 ( 6.342eV) - 0.2111415E+00 ( 5.745eV) - 0.2011470E+00 ( 5.474eV) - 0.1747474E+00 ( 4.755eV) - 0.1714069E+00 ( 4.664eV) - 0.1691319E+00 ( 4.602eV) - 0.1299548E+00 ( 3.536eV) - -0.7403455E-01 ( -2.015eV) - -0.8198413E-01 ( -2.231eV) - -0.1377566E+00 ( -3.749eV) - -0.1465349E+00 ( -3.987eV) - -0.1585851E+00 ( -4.315eV) - -0.1835799E+00 ( -4.996eV) - -0.1853333E+00 ( -5.043eV) - -0.2340345E+00 ( -6.368eV) - -0.2508794E+00 ( -6.827eV) - -0.2868672E+00 ( -7.806eV) - -0.2993129E+00 ( -8.145eV) - -0.4042375E+00 ( -11.000eV) - - Total PSPW energy : -0.2089144453E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223665E+00 - main loop : 0.485712E+01 - epilogue : 0.405719E-01 - total : 0.512136E+01 - cputime/step: 0.151785E+00 ( 32 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.416985E-01 0.130308E-02 - dot products : 0.841995E+00 0.263123E-01 - geodesic : 0.804769E+00 0.251490E-01 - ffm_dgemm : 0.166776E+00 0.521176E-02 - fmf_dgemm : 0.644912E+00 0.201535E-01 - m_diagonalize : 0.158861E-01 0.496440E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.113409E+00 0.354402E-02 - local pseudopotentials : 0.963926E-03 0.301227E-04 - non-local pseudopotentials : 0.111704E+01 0.349076E-01 - hartree potentials : 0.421810E-02 0.131816E-03 - ion-ion interaction : 0.590596E+00 0.184561E-01 - structure factors : 0.413313E-01 0.129160E-02 - phase factors : 0.610352E-04 0.190735E-05 - masking and packing : 0.178910E+00 0.559095E-02 - queue fft : 0.150970E+01 0.471781E-01 - queue fft (serial) : 0.820427E+00 0.256383E-01 - queue fft (message passing): 0.570415E+00 0.178255E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:20:25 2011 <<< -warning: line search wanted E= -208.919383 found E= -208.906505 Giving up search, set alpha= 0.01 - - -------- - Step 177 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14294407 5.14172978 3.38778210 - 2 Si 14.0000 3.98171161 6.25744409 6.97931700 - 3 Si 14.0000 1.04473571 10.10199312 4.23566170 - 4 Si 14.0000 4.07991997 1.29718075 6.13143740 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69175784 8.26069443 8.84470164 - 7 Mg 12.0000 4.43289783 3.13847944 1.52239746 - 8 O 8.0000 0.43930339 8.51964925 1.80756056 - 9 O 8.0000 4.68535228 2.87952462 8.55953854 - 10 O 8.0000 3.43869380 7.02755760 4.01239669 - 11 O 8.0000 1.68596187 4.37161628 6.35470241 - 12 O 8.0000 1.57113458 4.62651662 0.56992998 - 13 O 8.0000 3.55352109 6.77265726 9.79716912 - 14 O 8.0000 1.74603586 1.48350662 2.50293531 - 15 O 8.0000 3.37861981 9.91566725 7.86416379 - 16 O 8.0000 4.40578815 10.78829407 3.80202210 - 17 O 8.0000 0.71886752 0.61087980 6.56507700 - 18 O 8.0000 -0.01115361 7.71085630 5.77123608 - 19 O 8.0000 5.13580929 3.68831757 4.59586303 - 20 H 1.0000 4.72429770 7.45809406 2.46782609 - 21 H 1.0000 0.40035797 3.94107981 7.89927301 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:20:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562604 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:20:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089191563E+03 -0.14903E-06 0.12300E-04 - 20 -0.2089191566E+03 -0.15096E-08 0.65215E-08 - 30 -0.2089191566E+03 -0.59740E-09 0.12138E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:20:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089191566E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246511311E+02 ( 0.46802E+00/electron) - hartree energy : 0.4525693431E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5270949949E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015744647E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488313790E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445762731E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4147232658E+01 ( -0.86401E-01/electron) - V_Coul (planewave) : 0.9051386863E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815662880E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490566085E+00 - - orbital energies: - 0.6075240E+00 ( 16.532eV) - 0.5941738E+00 ( 16.168eV) - 0.5826321E+00 ( 15.854eV) - 0.5539575E+00 ( 15.074eV) - 0.5473792E+00 ( 14.895eV) - 0.5285179E+00 ( 14.382eV) - 0.5214466E+00 ( 14.189eV) - 0.5140550E+00 ( 13.988eV) - 0.4894680E+00 ( 13.319eV) - 0.4833189E+00 ( 13.152eV) - 0.4635816E+00 ( 12.615eV) - 0.4616078E+00 ( 12.561eV) - 0.4557697E+00 ( 12.402eV) - 0.4418932E+00 ( 12.025eV) - 0.4347438E+00 ( 11.830eV) - 0.4312203E+00 ( 11.734eV) - 0.4057518E+00 ( 11.041eV) - 0.4048050E+00 ( 11.015eV) - 0.3876878E+00 ( 10.550eV) - 0.3521024E+00 ( 9.581eV) - 0.3414887E+00 ( 9.292eV) - 0.3354172E+00 ( 9.127eV) - 0.3302803E+00 ( 8.987eV) - 0.3091212E+00 ( 8.412eV) - 0.3017856E+00 ( 8.212eV) - 0.2977116E+00 ( 8.101eV) - 0.2836761E+00 ( 7.719eV) - 0.2717256E+00 ( 7.394eV) - 0.2520819E+00 ( 6.860eV) - 0.2331113E+00 ( 6.343eV) - 0.2111064E+00 ( 5.745eV) - 0.2010906E+00 ( 5.472eV) - 0.1747166E+00 ( 4.754eV) - 0.1714325E+00 ( 4.665eV) - 0.1690773E+00 ( 4.601eV) - 0.1299372E+00 ( 3.536eV) - -0.7397179E-01 ( -2.013eV) - -0.8194657E-01 ( -2.230eV) - -0.1376762E+00 ( -3.746eV) - -0.1464812E+00 ( -3.986eV) - -0.1585362E+00 ( -4.314eV) - -0.1836158E+00 ( -4.996eV) - -0.1853310E+00 ( -5.043eV) - -0.2340095E+00 ( -6.368eV) - -0.2508823E+00 ( -6.827eV) - -0.2868038E+00 ( -7.804eV) - -0.2993302E+00 ( -8.145eV) - -0.4042556E+00 ( -11.000eV) - - Total PSPW energy : -0.2089191566E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00098 0.00416 0.00174 ) - 2 Si ( -0.00098 -0.00416 -0.00174 ) - 3 Si ( 0.00330 -0.00136 -0.00608 ) - 4 Si ( -0.00330 0.00136 0.00608 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00162 0.00218 -0.00134 ) - 7 Mg ( 0.00162 -0.00218 0.00134 ) - 8 O ( 0.01335 0.00385 -0.01296 ) - 9 O ( -0.01335 -0.00385 0.01296 ) - 10 O ( 0.00182 0.01207 0.02523 ) - 11 O ( -0.00182 -0.01207 -0.02523 ) - 12 O ( -0.01448 -0.00086 0.02538 ) - 13 O ( 0.01448 0.00086 -0.02538 ) - 14 O ( -0.01388 -0.00560 0.00396 ) - 15 O ( 0.01388 0.00560 -0.00396 ) - 16 O ( -0.01365 0.00982 0.01875 ) - 17 O ( 0.01365 -0.00982 -0.01875 ) - 18 O ( 0.00037 -0.00236 0.00946 ) - 19 O ( -0.00037 0.00236 -0.00946 ) - 20 H ( 0.00312 0.00062 0.00016 ) - 21 H ( -0.00312 -0.00062 -0.00016 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.782389E-01 - |F|/nion = 0.372566E-02 - max|Fatom|= 0.292343E-01 ( 1.503eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03279 0.01651 -0.01361 ) - ( 0.02570 0.03093 -0.00529 ) - ( -0.01553 -0.00339 0.00500 ) - =================================================== - |S| = 0.58783E-01 - pressure = 0.229E-01 au - = 0.674E+01 Mbar - = 0.674E+03 GPa - = 0.665E+07 atm - - - dE/da = 0.03000 - dE/db = 0.03054 - dE/dc = 0.00648 - dE/dalpha = 0.05984 - dE/dbeta = 0.12609 - dE/dgamma = -0.18614 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306902E+01 - main loop : 0.122663E+02 - epilogue : 0.401621E-01 - total : 0.153755E+02 - cputime/step: 0.245326E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.927937E-01 0.185587E-02 - dot products : 0.156000E+01 0.312000E-01 - geodesic : 0.140223E+01 0.280446E-01 - ffm_dgemm : 0.281923E+00 0.563845E-02 - fmf_dgemm : 0.109655E+01 0.219309E-01 - m_diagonalize : 0.264015E-01 0.528030E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177346E+00 0.354691E-02 - local pseudopotentials : 0.510287E-02 0.102057E-03 - non-local pseudopotentials : 0.203326E+01 0.406652E-01 - hartree potentials : 0.673842E-02 0.134768E-03 - ion-ion interaction : 0.182968E+01 0.365935E-01 - structure factors : 0.782924E-01 0.156585E-02 - phase factors : 0.500679E-04 0.100136E-05 - masking and packing : 0.288695E+00 0.577390E-02 - queue fft : 0.238764E+01 0.477528E-01 - queue fft (serial) : 0.128609E+01 0.257218E-01 - queue fft (message passing): 0.913362E+00 0.182672E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:20:41 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 177 -208.91915659 -7.5D-05 0.26223 0.08766 0.00005 0.00028 12601.0 - ok ok - - Forcing step in negative mode 1 eval=-9.9D+01 grad= 2.3D-02 step=-9.0D-03 - Taking step in negative mode 2 eval=-3.0D+01 grad= 3.6D-01 step=-1.2D-02 - Forcing step in negative mode 3 eval=-8.0D+00 grad= 5.2D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-6.0D+00 grad= 4.4D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-6.3D-01 grad=-1.7D-02 step= 2.7D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:20:41 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99960836797319 48.00000000000001 3.9163202681180564E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.624 -0.305 0.622 > - a2=< -0.250 11.233 0.113 > - a3=< -1.239 0.458 9.614 > - reciprocal: b1=< 0.938 0.020 0.120 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.061 -0.008 0.646 > - lattice: a= 6.660 b= 11.236 c= 9.705 - alpha= 86.560 beta= 92.096 gamma= 93.836 - omega= 722.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62548667 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:20:44 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088829467E+03 -0.16189E-03 0.32875E-01 - 20 -0.2088832354E+03 -0.18734E-05 0.87756E-05 - 30 -0.2088832389E+03 -0.31384E-07 0.72026E-07 - 40 -0.2088832390E+03 -0.58962E-09 0.13986E-08 - 50 -0.2088832390E+03 -0.40274E-09 0.17792E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:20:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088832390E+03 ( -0.99468E+01/ion) - total orbital energy: 0.2260009760E+02 ( 0.47084E+00/electron) - hartree energy : 0.4525668161E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5274799149E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2016849113E+03 ( -0.96040E+01/ion) - - kinetic (planewave) : 0.1489745303E+03 ( 0.31036E+01/electron) - V_local (planewave) : -0.1445386616E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4142886499E+01 ( -0.86310E-01/electron) - V_Coul (planewave) : 0.9051336322E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6820624778E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8482955606E+00 - - orbital energies: - 0.6113462E+00 ( 16.636eV) - 0.5957834E+00 ( 16.212eV) - 0.5854525E+00 ( 15.931eV) - 0.5564541E+00 ( 15.142eV) - 0.5485091E+00 ( 14.926eV) - 0.5308722E+00 ( 14.446eV) - 0.5266701E+00 ( 14.332eV) - 0.5193693E+00 ( 14.133eV) - 0.4916442E+00 ( 13.378eV) - 0.4861862E+00 ( 13.230eV) - 0.4659534E+00 ( 12.679eV) - 0.4638065E+00 ( 12.621eV) - 0.4603366E+00 ( 12.526eV) - 0.4403377E+00 ( 11.982eV) - 0.4371743E+00 ( 11.896eV) - 0.4312403E+00 ( 11.735eV) - 0.4061485E+00 ( 11.052eV) - 0.4059874E+00 ( 11.048eV) - 0.3890028E+00 ( 10.585eV) - 0.3521120E+00 ( 9.582eV) - 0.3443330E+00 ( 9.370eV) - 0.3358297E+00 ( 9.138eV) - 0.3313883E+00 ( 9.018eV) - 0.3114411E+00 ( 8.475eV) - 0.3039039E+00 ( 8.270eV) - 0.3000537E+00 ( 8.165eV) - 0.2836029E+00 ( 7.717eV) - 0.2721943E+00 ( 7.407eV) - 0.2527919E+00 ( 6.879eV) - 0.2343666E+00 ( 6.377eV) - 0.2126736E+00 ( 5.787eV) - 0.2005778E+00 ( 5.458eV) - 0.1751020E+00 ( 4.765eV) - 0.1714934E+00 ( 4.667eV) - 0.1708362E+00 ( 4.649eV) - 0.1282783E+00 ( 3.491eV) - -0.7210532E-01 ( -1.962eV) - -0.7731396E-01 ( -2.104eV) - -0.1370878E+00 ( -3.730eV) - -0.1462479E+00 ( -3.980eV) - -0.1567967E+00 ( -4.267eV) - -0.1830663E+00 ( -4.982eV) - -0.1845586E+00 ( -5.022eV) - -0.2336916E+00 ( -6.359eV) - -0.2502086E+00 ( -6.809eV) - -0.2873378E+00 ( -7.819eV) - -0.2994091E+00 ( -8.147eV) - -0.4053810E+00 ( -11.031eV) - - Total PSPW energy : -0.2088832390E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308119E+01 - main loop : 0.138814E+02 - epilogue : 0.396230E-01 - total : 0.170022E+02 - cputime/step: 0.147674E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117537E+00 0.125039E-02 - dot products : 0.249862E+01 0.265811E-01 - geodesic : 0.261837E+01 0.278550E-01 - ffm_dgemm : 0.517884E+00 0.550940E-02 - fmf_dgemm : 0.201907E+01 0.214795E-01 - m_diagonalize : 0.481215E-01 0.511930E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333231E+00 0.354501E-02 - local pseudopotentials : 0.623941E-03 0.663767E-05 - non-local pseudopotentials : 0.306568E+01 0.326136E-01 - hartree potentials : 0.121017E-01 0.128741E-03 - ion-ion interaction : 0.147616E+01 0.157039E-01 - structure factors : 0.108309E+00 0.115222E-02 - phase factors : 0.498295E-04 0.530101E-06 - masking and packing : 0.499140E+00 0.531000E-02 - queue fft : 0.441870E+01 0.470074E-01 - queue fft (serial) : 0.241505E+01 0.256920E-01 - queue fft (message passing): 0.167779E+01 0.178489E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:20:58 2011 <<< - Line search: - step= 1.00 grad=-6.4D-03 hess= 4.2D-02 energy= -208.883239 mode=bracket - new step= 0.08 predicted energy= -208.919401 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:20:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.629 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.244 c= 9.718 - alpha= 86.589 beta= 92.176 gamma= 93.732 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561538 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:21:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089061911E+03 -0.15105E-03 0.27954E-01 - 20 -0.2089064609E+03 -0.18076E-05 0.82481E-05 - 30 -0.2089064643E+03 -0.30835E-07 0.71822E-07 - 40 -0.2089064644E+03 -0.60118E-09 0.14212E-08 - 50 -0.2089064644E+03 -0.40561E-09 0.17818E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:21:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089064644E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2247742461E+02 ( 0.46828E+00/electron) - hartree energy : 0.4524744545E+02 ( 0.94266E+00/electron) - exc-corr energy : -0.5271039411E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015837458E+03 ( -0.95992E+01/ion) - - kinetic (planewave) : 0.1488156605E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445435030E+03 ( -0.30113E+01/electron) - V_nl (planewave) : -0.4131927450E+01 ( -0.86082E-01/electron) - V_Coul (planewave) : 0.9049489091E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815769638E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8489579354E+00 - - orbital energies: - 0.6080249E+00 ( 16.545eV) - 0.5942873E+00 ( 16.172eV) - 0.5826578E+00 ( 15.855eV) - 0.5540783E+00 ( 15.077eV) - 0.5474137E+00 ( 14.896eV) - 0.5290344E+00 ( 14.396eV) - 0.5218765E+00 ( 14.201eV) - 0.5146279E+00 ( 14.004eV) - 0.4897419E+00 ( 13.327eV) - 0.4838783E+00 ( 13.167eV) - 0.4637058E+00 ( 12.618eV) - 0.4619054E+00 ( 12.569eV) - 0.4561247E+00 ( 12.412eV) - 0.4417952E+00 ( 12.022eV) - 0.4350869E+00 ( 11.839eV) - 0.4312302E+00 ( 11.734eV) - 0.4057990E+00 ( 11.042eV) - 0.4048437E+00 ( 11.016eV) - 0.3878217E+00 ( 10.553eV) - 0.3521074E+00 ( 9.581eV) - 0.3416611E+00 ( 9.297eV) - 0.3355711E+00 ( 9.131eV) - 0.3303427E+00 ( 8.989eV) - 0.3093441E+00 ( 8.418eV) - 0.3019924E+00 ( 8.218eV) - 0.2979919E+00 ( 8.109eV) - 0.2837533E+00 ( 7.721eV) - 0.2718630E+00 ( 7.398eV) - 0.2521356E+00 ( 6.861eV) - 0.2332467E+00 ( 6.347eV) - 0.2111693E+00 ( 5.746eV) - 0.2010914E+00 ( 5.472eV) - 0.1749229E+00 ( 4.760eV) - 0.1713692E+00 ( 4.663eV) - 0.1692746E+00 ( 4.606eV) - 0.1298633E+00 ( 3.534eV) - -0.7401580E-01 ( -2.014eV) - -0.8174946E-01 ( -2.225eV) - -0.1377713E+00 ( -3.749eV) - -0.1465533E+00 ( -3.988eV) - -0.1585057E+00 ( -4.313eV) - -0.1835756E+00 ( -4.995eV) - -0.1853083E+00 ( -5.043eV) - -0.2340897E+00 ( -6.370eV) - -0.2508134E+00 ( -6.825eV) - -0.2868870E+00 ( -7.807eV) - -0.2993288E+00 ( -8.145eV) - -0.4043228E+00 ( -11.002eV) - - Total PSPW energy : -0.2089064644E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307992E+01 - main loop : 0.144084E+02 - epilogue : 0.398250E-01 - total : 0.175281E+02 - cputime/step: 0.151667E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.119378E+00 0.125661E-02 - dot products : 0.257926E+01 0.271501E-01 - geodesic : 0.275858E+01 0.290376E-01 - ffm_dgemm : 0.525031E+00 0.552664E-02 - fmf_dgemm : 0.209980E+01 0.221031E-01 - m_diagonalize : 0.482342E-01 0.507729E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336865E+00 0.354594E-02 - local pseudopotentials : 0.916958E-03 0.965219E-05 - non-local pseudopotentials : 0.330639E+01 0.348041E-01 - hartree potentials : 0.122681E-01 0.129138E-03 - ion-ion interaction : 0.147698E+01 0.155472E-01 - structure factors : 0.107969E+00 0.113652E-02 - phase factors : 0.491142E-04 0.516992E-06 - masking and packing : 0.504693E+00 0.531256E-02 - queue fft : 0.453855E+01 0.477742E-01 - queue fft (serial) : 0.245918E+01 0.258861E-01 - queue fft (message passing): 0.172934E+01 0.182036E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:21:15 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:21:15 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562337 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:21:18 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089144747E+03 -0.78612E-06 0.11577E-03 - 20 -0.2089144761E+03 -0.91448E-08 0.41297E-07 - 30 -0.2089144761E+03 -0.74375E-09 0.26355E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:21:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089144761E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246838926E+02 ( 0.46809E+00/electron) - hartree energy : 0.4525309707E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5270929665E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015767989E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488232556E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445630262E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4141707027E+01 ( -0.86286E-01/electron) - V_Coul (planewave) : 0.9050619415E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815632723E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490263557E+00 - - orbital energies: - 0.6077907E+00 ( 16.539eV) - 0.5942950E+00 ( 16.172eV) - 0.5825642E+00 ( 15.853eV) - 0.5540767E+00 ( 15.077eV) - 0.5475119E+00 ( 14.899eV) - 0.5289401E+00 ( 14.393eV) - 0.5216757E+00 ( 14.196eV) - 0.5140994E+00 ( 13.989eV) - 0.4894068E+00 ( 13.318eV) - 0.4832993E+00 ( 13.151eV) - 0.4636119E+00 ( 12.616eV) - 0.4616626E+00 ( 12.563eV) - 0.4557221E+00 ( 12.401eV) - 0.4417756E+00 ( 12.021eV) - 0.4347804E+00 ( 11.831eV) - 0.4311828E+00 ( 11.733eV) - 0.4057457E+00 ( 11.041eV) - 0.4048015E+00 ( 11.015eV) - 0.3877038E+00 ( 10.550eV) - 0.3520174E+00 ( 9.579eV) - 0.3415736E+00 ( 9.295eV) - 0.3354317E+00 ( 9.128eV) - 0.3302968E+00 ( 8.988eV) - 0.3092534E+00 ( 8.415eV) - 0.3018966E+00 ( 8.215eV) - 0.2978810E+00 ( 8.106eV) - 0.2836980E+00 ( 7.720eV) - 0.2717970E+00 ( 7.396eV) - 0.2521338E+00 ( 6.861eV) - 0.2330701E+00 ( 6.342eV) - 0.2111439E+00 ( 5.746eV) - 0.2011579E+00 ( 5.474eV) - 0.1747400E+00 ( 4.755eV) - 0.1714112E+00 ( 4.664eV) - 0.1691442E+00 ( 4.603eV) - 0.1299212E+00 ( 3.535eV) - -0.7401953E-01 ( -2.014eV) - -0.8194900E-01 ( -2.230eV) - -0.1377468E+00 ( -3.748eV) - -0.1465169E+00 ( -3.987eV) - -0.1585678E+00 ( -4.315eV) - -0.1835743E+00 ( -4.995eV) - -0.1853210E+00 ( -5.043eV) - -0.2340476E+00 ( -6.369eV) - -0.2508630E+00 ( -6.826eV) - -0.2868488E+00 ( -7.806eV) - -0.2993189E+00 ( -8.145eV) - -0.4042459E+00 ( -11.000eV) - - Total PSPW energy : -0.2089144761E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307108E+01 - main loop : 0.892723E+01 - epilogue : 0.396719E-01 - total : 0.120380E+02 - cputime/step: 0.148787E+00 ( 60 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.760744E-01 0.126791E-02 - dot products : 0.161911E+01 0.269851E-01 - geodesic : 0.167786E+01 0.279644E-01 - ffm_dgemm : 0.330896E+00 0.551494E-02 - fmf_dgemm : 0.128589E+01 0.214316E-01 - m_diagonalize : 0.311766E-01 0.519609E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.212877E+00 0.354795E-02 - local pseudopotentials : 0.657082E-03 0.109514E-04 - non-local pseudopotentials : 0.203410E+01 0.339017E-01 - hartree potentials : 0.818491E-02 0.136415E-03 - ion-ion interaction : 0.885757E+00 0.147626E-01 - structure factors : 0.671117E-01 0.111853E-02 - phase factors : 0.500679E-04 0.834465E-06 - masking and packing : 0.322930E+00 0.538216E-02 - queue fft : 0.282881E+01 0.471468E-01 - queue fft (serial) : 0.153664E+01 0.256106E-01 - queue fft (message passing): 0.106864E+01 0.178107E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:21:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:21:27 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.592 beta= 92.185 gamma= 93.721 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562871 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:21:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089190328E+03 -0.46338E-06 0.55374E-04 - 20 -0.2089190336E+03 -0.48968E-08 0.26182E-07 - 30 -0.2089190337E+03 -0.82831E-09 0.11256E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:21:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089190337E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246264573E+02 ( 0.46797E+00/electron) - hartree energy : 0.4525642624E+02 ( 0.94284E+00/electron) - exc-corr energy : -0.5270861993E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015721212E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488266773E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445753147E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4146081370E+01 ( -0.86377E-01/electron) - V_Coul (planewave) : 0.9051285248E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815548803E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490684188E+00 - - orbital energies: - 0.6074638E+00 ( 16.530eV) - 0.5941367E+00 ( 16.167eV) - 0.5825816E+00 ( 15.853eV) - 0.5539116E+00 ( 15.073eV) - 0.5473578E+00 ( 14.894eV) - 0.5284782E+00 ( 14.381eV) - 0.5213592E+00 ( 14.187eV) - 0.5139492E+00 ( 13.985eV) - 0.4894550E+00 ( 13.319eV) - 0.4832858E+00 ( 13.151eV) - 0.4635403E+00 ( 12.614eV) - 0.4615685E+00 ( 12.560eV) - 0.4556869E+00 ( 12.400eV) - 0.4419310E+00 ( 12.026eV) - 0.4346998E+00 ( 11.829eV) - 0.4312297E+00 ( 11.734eV) - 0.4057453E+00 ( 11.041eV) - 0.4047819E+00 ( 11.015eV) - 0.3876593E+00 ( 10.549eV) - 0.3521074E+00 ( 9.581eV) - 0.3414378E+00 ( 9.291eV) - 0.3354189E+00 ( 9.127eV) - 0.3302580E+00 ( 8.987eV) - 0.3090844E+00 ( 8.411eV) - 0.3017498E+00 ( 8.211eV) - 0.2976642E+00 ( 8.100eV) - 0.2836750E+00 ( 7.719eV) - 0.2717198E+00 ( 7.394eV) - 0.2520722E+00 ( 6.859eV) - 0.2330912E+00 ( 6.343eV) - 0.2110763E+00 ( 5.744eV) - 0.2011022E+00 ( 5.472eV) - 0.1747111E+00 ( 4.754eV) - 0.1714274E+00 ( 4.665eV) - 0.1690449E+00 ( 4.600eV) - 0.1299681E+00 ( 3.537eV) - -0.7401581E-01 ( -2.014eV) - -0.8204415E-01 ( -2.233eV) - -0.1376906E+00 ( -3.747eV) - -0.1464932E+00 ( -3.986eV) - -0.1585735E+00 ( -4.315eV) - -0.1836342E+00 ( -4.997eV) - -0.1853543E+00 ( -5.044eV) - -0.2340201E+00 ( -6.368eV) - -0.2509032E+00 ( -6.827eV) - -0.2868025E+00 ( -7.804eV) - -0.2993354E+00 ( -8.145eV) - -0.4042404E+00 ( -11.000eV) - - Total PSPW energy : -0.2089190337E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307632E+01 - main loop : 0.823789E+01 - epilogue : 0.397789E-01 - total : 0.113540E+02 - cputime/step: 0.152554E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.696893E-01 0.129054E-02 - dot products : 0.147809E+01 0.273720E-01 - geodesic : 0.156800E+01 0.290370E-01 - ffm_dgemm : 0.307348E+00 0.569162E-02 - fmf_dgemm : 0.119715E+01 0.221694E-01 - m_diagonalize : 0.288770E-01 0.534760E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191524E+00 0.354674E-02 - local pseudopotentials : 0.685930E-03 0.127024E-04 - non-local pseudopotentials : 0.184053E+01 0.340838E-01 - hartree potentials : 0.726771E-02 0.134587E-03 - ion-ion interaction : 0.885753E+00 0.164028E-01 - structure factors : 0.635135E-01 0.117618E-02 - phase factors : 0.469685E-04 0.869786E-06 - masking and packing : 0.294343E+00 0.545079E-02 - queue fft : 0.257947E+01 0.477679E-01 - queue fft (serial) : 0.138767E+01 0.256976E-01 - queue fft (message passing): 0.988342E+00 0.183026E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:21:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:21:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991983427503 48.00000000000000 8.0165724973824126E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562394 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:21:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089100966E+03 -0.50890E-06 0.60552E-04 - 20 -0.2089100975E+03 -0.46931E-08 0.23739E-07 - 30 -0.2089100975E+03 -0.82386E-09 0.91269E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:21:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089100975E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246938152E+02 ( 0.46811E+00/electron) - hartree energy : 0.4524918728E+02 ( 0.94269E+00/electron) - exc-corr energy : -0.5270846929E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015770481E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488119456E+03 ( 0.31002E+01/electron) - V_local (planewave) : -0.1445507350E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4134977878E+01 ( -0.86145E-01/electron) - V_Coul (planewave) : 0.9049837455E+02 ( 0.18854E+01/electron) - V_xc. (planewave) : -0.6815522570E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490082135E+00 - - orbital energies: - 0.6079553E+00 ( 16.543eV) - 0.5942357E+00 ( 16.170eV) - 0.5825771E+00 ( 15.853eV) - 0.5540088E+00 ( 15.075eV) - 0.5474032E+00 ( 14.896eV) - 0.5290025E+00 ( 14.395eV) - 0.5216473E+00 ( 14.195eV) - 0.5142406E+00 ( 13.993eV) - 0.4895240E+00 ( 13.321eV) - 0.4833094E+00 ( 13.152eV) - 0.4635923E+00 ( 12.615eV) - 0.4617240E+00 ( 12.564eV) - 0.4557383E+00 ( 12.401eV) - 0.4418412E+00 ( 12.023eV) - 0.4349035E+00 ( 11.834eV) - 0.4312633E+00 ( 11.735eV) - 0.4056737E+00 ( 11.039eV) - 0.4047667E+00 ( 11.014eV) - 0.3877257E+00 ( 10.551eV) - 0.3520889E+00 ( 9.581eV) - 0.3415539E+00 ( 9.294eV) - 0.3355747E+00 ( 9.132eV) - 0.3302945E+00 ( 8.988eV) - 0.3092301E+00 ( 8.415eV) - 0.3019075E+00 ( 8.215eV) - 0.2978729E+00 ( 8.106eV) - 0.2837512E+00 ( 7.721eV) - 0.2718148E+00 ( 7.397eV) - 0.2521375E+00 ( 6.861eV) - 0.2330962E+00 ( 6.343eV) - 0.2111022E+00 ( 5.744eV) - 0.2011488E+00 ( 5.474eV) - 0.1748755E+00 ( 4.759eV) - 0.1713579E+00 ( 4.663eV) - 0.1691324E+00 ( 4.602eV) - 0.1299628E+00 ( 3.536eV) - -0.7408061E-01 ( -2.016eV) - -0.8198476E-01 ( -2.231eV) - -0.1377681E+00 ( -3.749eV) - -0.1465573E+00 ( -3.988eV) - -0.1585833E+00 ( -4.315eV) - -0.1836175E+00 ( -4.997eV) - -0.1853529E+00 ( -5.044eV) - -0.2340767E+00 ( -6.370eV) - -0.2508706E+00 ( -6.827eV) - -0.2868566E+00 ( -7.806eV) - -0.2993277E+00 ( -8.145eV) - -0.4042677E+00 ( -11.001eV) - - Total PSPW energy : -0.2089100975E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308626E+01 - main loop : 0.842538E+01 - epilogue : 0.400078E-01 - total : 0.115516E+02 - cputime/step: 0.147814E+00 ( 57 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.725482E-01 0.127277E-02 - dot products : 0.146769E+01 0.257490E-01 - geodesic : 0.145417E+01 0.255118E-01 - ffm_dgemm : 0.307549E+00 0.539559E-02 - fmf_dgemm : 0.121935E+01 0.213922E-01 - m_diagonalize : 0.288737E-01 0.506556E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202058E+00 0.354488E-02 - local pseudopotentials : 0.647068E-03 0.113521E-04 - non-local pseudopotentials : 0.196285E+01 0.344359E-01 - hartree potentials : 0.716829E-02 0.125760E-03 - ion-ion interaction : 0.885537E+00 0.155357E-01 - structure factors : 0.649962E-01 0.114028E-02 - phase factors : 0.512600E-04 0.899298E-06 - masking and packing : 0.309316E+00 0.542660E-02 - queue fft : 0.271098E+01 0.475611E-01 - queue fft (serial) : 0.146558E+01 0.257119E-01 - queue fft (message passing): 0.103461E+01 0.181511E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:21:50 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:21:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.179 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562506 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:21:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089101065E+03 -0.22588E-08 0.50486E-06 - 20 -0.2089101065E+03 -0.82041E-09 0.22113E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:21:58 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089101065E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246925269E+02 ( 0.46811E+00/electron) - hartree energy : 0.4524856193E+02 ( 0.94268E+00/electron) - exc-corr energy : -0.5270843712E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015775461E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488118209E+03 ( 0.31002E+01/electron) - V_local (planewave) : -0.1445495577E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4134948313E+01 ( -0.86145E-01/electron) - V_Coul (planewave) : 0.9049712387E+02 ( 0.18854E+01/electron) - V_xc. (planewave) : -0.6815518601E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490089527E+00 - - orbital energies: - 0.6079497E+00 ( 16.543eV) - 0.5942331E+00 ( 16.170eV) - 0.5825766E+00 ( 15.853eV) - 0.5540006E+00 ( 15.075eV) - 0.5474046E+00 ( 14.896eV) - 0.5290033E+00 ( 14.395eV) - 0.5216545E+00 ( 14.195eV) - 0.5142392E+00 ( 13.993eV) - 0.4895227E+00 ( 13.321eV) - 0.4833124E+00 ( 13.152eV) - 0.4635816E+00 ( 12.615eV) - 0.4617225E+00 ( 12.564eV) - 0.4557437E+00 ( 12.402eV) - 0.4418465E+00 ( 12.023eV) - 0.4349007E+00 ( 11.834eV) - 0.4312644E+00 ( 11.735eV) - 0.4056623E+00 ( 11.039eV) - 0.4047642E+00 ( 11.014eV) - 0.3877205E+00 ( 10.550eV) - 0.3520868E+00 ( 9.581eV) - 0.3415600E+00 ( 9.294eV) - 0.3355766E+00 ( 9.132eV) - 0.3303002E+00 ( 8.988eV) - 0.3092232E+00 ( 8.414eV) - 0.3019030E+00 ( 8.215eV) - 0.2978666E+00 ( 8.105eV) - 0.2837532E+00 ( 7.721eV) - 0.2718112E+00 ( 7.396eV) - 0.2521362E+00 ( 6.861eV) - 0.2330918E+00 ( 6.343eV) - 0.2111051E+00 ( 5.745eV) - 0.2011430E+00 ( 5.473eV) - 0.1748749E+00 ( 4.759eV) - 0.1713529E+00 ( 4.663eV) - 0.1691300E+00 ( 4.602eV) - 0.1299695E+00 ( 3.537eV) - -0.7407940E-01 ( -2.016eV) - -0.8197944E-01 ( -2.231eV) - -0.1377719E+00 ( -3.749eV) - -0.1465669E+00 ( -3.988eV) - -0.1585871E+00 ( -4.315eV) - -0.1836194E+00 ( -4.997eV) - -0.1853536E+00 ( -5.044eV) - -0.2340705E+00 ( -6.369eV) - -0.2508732E+00 ( -6.827eV) - -0.2868621E+00 ( -7.806eV) - -0.2993283E+00 ( -8.145eV) - -0.4042689E+00 ( -11.001eV) - - Total PSPW energy : -0.2089101065E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306742E+01 - main loop : 0.443378E+01 - epilogue : 0.398979E-01 - total : 0.754110E+01 - cputime/step: 0.158349E+00 ( 28 evalulations, 12 linesearches) - - -Time spent doing total step - FFTs : 0.371978E-01 0.132849E-02 - dot products : 0.753836E+00 0.269227E-01 - geodesic : 0.748888E+00 0.267460E-01 - ffm_dgemm : 0.154399E+00 0.551424E-02 - fmf_dgemm : 0.596149E+00 0.212910E-01 - m_diagonalize : 0.144947E-01 0.517666E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.991585E-01 0.354138E-02 - local pseudopotentials : 0.956059E-03 0.341449E-04 - non-local pseudopotentials : 0.100638E+01 0.359420E-01 - hartree potentials : 0.357723E-02 0.127758E-03 - ion-ion interaction : 0.590967E+00 0.211060E-01 - structure factors : 0.391598E-01 0.139856E-02 - phase factors : 0.522137E-04 0.186477E-05 - masking and packing : 0.159583E+00 0.569938E-02 - queue fft : 0.133397E+01 0.476418E-01 - queue fft (serial) : 0.721421E+00 0.257650E-01 - queue fft (message passing): 0.508953E+00 0.181769E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:21:58 2011 <<< -warning: line search wanted E= -208.919401 found E= -208.906464 Giving up search, set alpha= 0.01 - - -------- - Step 178 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14295651 5.14200239 3.38779726 - 2 Si 14.0000 3.98180218 6.25704809 6.97913388 - 3 Si 14.0000 1.04486389 10.10188086 4.23555725 - 4 Si 14.0000 4.07989480 1.29716961 6.13137389 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69202389 8.26056755 8.84447796 - 7 Mg 12.0000 4.43273479 3.13848293 1.52245318 - 8 O 8.0000 0.43933436 8.51955587 1.80730504 - 9 O 8.0000 4.68542432 2.87949461 8.55962610 - 10 O 8.0000 3.43891681 7.02756608 4.01228547 - 11 O 8.0000 1.68584188 4.37148439 6.35464567 - 12 O 8.0000 1.57107522 4.62659780 0.57016281 - 13 O 8.0000 3.55368346 6.77245268 9.79676833 - 14 O 8.0000 1.74582119 1.48353673 2.50301230 - 15 O 8.0000 3.37893750 9.91551375 7.86391884 - 16 O 8.0000 4.40537906 10.78835745 3.80203052 - 17 O 8.0000 0.71937963 0.61069303 6.56490062 - 18 O 8.0000 -0.01101972 7.71075000 5.77115984 - 19 O 8.0000 5.13577841 3.68830048 4.59577130 - 20 H 1.0000 4.72424095 7.45793868 2.46773081 - 21 H 1.0000 0.40051774 3.94111179 7.89920033 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.724 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:21:58 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.724 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562471 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:22:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089144095E+03 -0.91926E-07 0.88959E-05 - 20 -0.2089144097E+03 -0.10764E-08 0.37784E-08 - 30 -0.2089144097E+03 -0.72720E-09 0.32927E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:22:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089144097E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246716397E+02 ( 0.46807E+00/electron) - hartree energy : 0.4525284082E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5270885708E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015756330E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488209059E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445625313E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4141135103E+01 ( -0.86274E-01/electron) - V_Coul (planewave) : 0.9050568164E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815575720E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490322053E+00 - - orbital energies: - 0.6077604E+00 ( 16.538eV) - 0.5942767E+00 ( 16.171eV) - 0.5825386E+00 ( 15.852eV) - 0.5540539E+00 ( 15.077eV) - 0.5475014E+00 ( 14.898eV) - 0.5289205E+00 ( 14.393eV) - 0.5216319E+00 ( 14.194eV) - 0.5140469E+00 ( 13.988eV) - 0.4894002E+00 ( 13.317eV) - 0.4832823E+00 ( 13.151eV) - 0.4635911E+00 ( 12.615eV) - 0.4616436E+00 ( 12.562eV) - 0.4556809E+00 ( 12.400eV) - 0.4417943E+00 ( 12.022eV) - 0.4347582E+00 ( 11.830eV) - 0.4311870E+00 ( 11.733eV) - 0.4057426E+00 ( 11.041eV) - 0.4047902E+00 ( 11.015eV) - 0.3876898E+00 ( 10.550eV) - 0.3520201E+00 ( 9.579eV) - 0.3415480E+00 ( 9.294eV) - 0.3354326E+00 ( 9.128eV) - 0.3302853E+00 ( 8.988eV) - 0.3092353E+00 ( 8.415eV) - 0.3018789E+00 ( 8.215eV) - 0.2978578E+00 ( 8.105eV) - 0.2836977E+00 ( 7.720eV) - 0.2717943E+00 ( 7.396eV) - 0.2521287E+00 ( 6.861eV) - 0.2330601E+00 ( 6.342eV) - 0.2111291E+00 ( 5.745eV) - 0.2011638E+00 ( 5.474eV) - 0.1747377E+00 ( 4.755eV) - 0.1714092E+00 ( 4.664eV) - 0.1691278E+00 ( 4.602eV) - 0.1299370E+00 ( 3.536eV) - -0.7404190E-01 ( -2.015eV) - -0.8199748E-01 ( -2.231eV) - -0.1377542E+00 ( -3.749eV) - -0.1465231E+00 ( -3.987eV) - -0.1585867E+00 ( -4.315eV) - -0.1835831E+00 ( -4.996eV) - -0.1853322E+00 ( -5.043eV) - -0.2340534E+00 ( -6.369eV) - -0.2508730E+00 ( -6.827eV) - -0.2868478E+00 ( -7.806eV) - -0.2993213E+00 ( -8.145eV) - -0.4042379E+00 ( -11.000eV) - - Total PSPW energy : -0.2089144097E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00029 0.00352 0.00170 ) - 2 Si ( 0.00029 -0.00352 -0.00170 ) - 3 Si ( 0.00379 -0.00121 -0.00608 ) - 4 Si ( -0.00379 0.00121 0.00608 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00168 0.00216 -0.00134 ) - 7 Mg ( 0.00168 -0.00216 0.00134 ) - 8 O ( 0.01457 0.00463 -0.01272 ) - 9 O ( -0.01457 -0.00463 0.01272 ) - 10 O ( 0.00899 0.01564 0.02613 ) - 11 O ( -0.00899 -0.01564 -0.02613 ) - 12 O ( -0.00858 0.00199 0.02609 ) - 13 O ( 0.00858 -0.00199 -0.02609 ) - 14 O ( -0.01209 -0.00461 0.00412 ) - 15 O ( 0.01209 0.00461 -0.00412 ) - 16 O ( -0.01749 0.00751 0.01825 ) - 17 O ( 0.01749 -0.00751 -0.01825 ) - 18 O ( -0.00496 -0.00502 0.00878 ) - 19 O ( 0.00496 0.00502 -0.00878 ) - 20 H ( 0.00304 0.00059 0.00021 ) - 21 H ( -0.00304 -0.00059 -0.00021 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.806868E-01 - |F|/nion = 0.384223E-02 - max|Fatom|= 0.317502E-01 ( 1.633eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03496 0.01728 -0.01359 ) - ( 0.02690 0.03087 -0.00529 ) - ( -0.01537 -0.00330 0.00452 ) - =================================================== - |S| = 0.60644E-01 - pressure = 0.235E-01 au - = 0.690E+01 Mbar - = 0.690E+03 GPa - = 0.681E+07 atm - - - dE/da = 0.03212 - dE/db = 0.03046 - dE/dc = 0.00600 - dE/dalpha = 0.05961 - dE/dbeta = 0.12650 - dE/dgamma = -0.19486 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308027E+01 - main loop : 0.121258E+02 - epilogue : 0.394950E-01 - total : 0.152456E+02 - cputime/step: 0.247466E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.915318E-01 0.186799E-02 - dot products : 0.153320E+01 0.312898E-01 - geodesic : 0.134654E+01 0.274803E-01 - ffm_dgemm : 0.267321E+00 0.545554E-02 - fmf_dgemm : 0.104007E+01 0.212260E-01 - m_diagonalize : 0.255661E-01 0.521757E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173891E+00 0.354879E-02 - local pseudopotentials : 0.556922E-02 0.113658E-03 - non-local pseudopotentials : 0.201693E+01 0.411618E-01 - hartree potentials : 0.646806E-02 0.132001E-03 - ion-ion interaction : 0.182914E+01 0.373294E-01 - structure factors : 0.789967E-01 0.161218E-02 - phase factors : 0.498295E-04 0.101693E-05 - masking and packing : 0.282909E+00 0.577365E-02 - queue fft : 0.233255E+01 0.476031E-01 - queue fft (serial) : 0.127641E+01 0.260492E-01 - queue fft (message passing): 0.874401E+00 0.178449E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:22:13 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 178 -208.91440968 4.7D-03 0.26284 0.08980 0.00004 0.00026 12693.3 - ok ok - - Forcing step in negative mode 1 eval=-2.6D+03 grad=-2.8D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-4.5D+01 grad=-2.2D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-8.7D+00 grad= 3.1D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-6.0D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-6.2D-01 grad=-1.3D-02 step= 2.1D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:22:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991367563671 48.00000000000000 8.6324363294920659E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.299 0.631 > - a2=< -0.243 11.240 0.112 > - a3=< -1.262 0.456 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.243 c= 9.716 - alpha= 86.584 beta= 92.151 gamma= 93.749 - omega= 725.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561960 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:22:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089078209E+03 -0.36883E-04 0.78064E-02 - 20 -0.2089078859E+03 -0.44353E-06 0.18962E-05 - 30 -0.2089078868E+03 -0.79707E-08 0.16875E-07 - 40 -0.2089078868E+03 -0.80669E-09 0.31324E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:22:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089078868E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2248190902E+02 ( 0.46837E+00/electron) - hartree energy : 0.4528188011E+02 ( 0.94337E+00/electron) - exc-corr energy : -0.5271830933E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015575067E+03 ( -0.95980E+01/ion) - - kinetic (planewave) : 0.1488604477E+03 ( 0.31013E+01/electron) - V_local (planewave) : -0.1446287857E+03 ( -0.30131E+01/electron) - V_nl (planewave) : -0.4145612803E+01 ( -0.86367E-01/electron) - V_Coul (planewave) : 0.9056376022E+02 ( 0.18867E+01/electron) - V_xc. (planewave) : -0.6816790037E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8489732540E+00 - - orbital energies: - 0.6087110E+00 ( 16.564eV) - 0.5943525E+00 ( 16.173eV) - 0.5831508E+00 ( 15.868eV) - 0.5541415E+00 ( 15.079eV) - 0.5471521E+00 ( 14.889eV) - 0.5287122E+00 ( 14.387eV) - 0.5231488E+00 ( 14.236eV) - 0.5159457E+00 ( 14.040eV) - 0.4891147E+00 ( 13.310eV) - 0.4833932E+00 ( 13.154eV) - 0.4646798E+00 ( 12.645eV) - 0.4624660E+00 ( 12.584eV) - 0.4569257E+00 ( 12.434eV) - 0.4404370E+00 ( 11.985eV) - 0.4352974E+00 ( 11.845eV) - 0.4302450E+00 ( 11.708eV) - 0.4057346E+00 ( 11.041eV) - 0.4047166E+00 ( 11.013eV) - 0.3876189E+00 ( 10.548eV) - 0.3519573E+00 ( 9.577eV) - 0.3419720E+00 ( 9.306eV) - 0.3345748E+00 ( 9.104eV) - 0.3302020E+00 ( 8.985eV) - 0.3106223E+00 ( 8.453eV) - 0.3026351E+00 ( 8.235eV) - 0.2986912E+00 ( 8.128eV) - 0.2833625E+00 ( 7.711eV) - 0.2713196E+00 ( 7.383eV) - 0.2518373E+00 ( 6.853eV) - 0.2333690E+00 ( 6.350eV) - 0.2115646E+00 ( 5.757eV) - 0.2007635E+00 ( 5.463eV) - 0.1752564E+00 ( 4.769eV) - 0.1712060E+00 ( 4.659eV) - 0.1693944E+00 ( 4.609eV) - 0.1289299E+00 ( 3.508eV) - -0.7412186E-01 ( -2.017eV) - -0.8069777E-01 ( -2.196eV) - -0.1379544E+00 ( -3.754eV) - -0.1468730E+00 ( -3.997eV) - -0.1585358E+00 ( -4.314eV) - -0.1837897E+00 ( -5.001eV) - -0.1849525E+00 ( -5.033eV) - -0.2344420E+00 ( -6.380eV) - -0.2505404E+00 ( -6.818eV) - -0.2866055E+00 ( -7.799eV) - -0.2996067E+00 ( -8.153eV) - -0.4045272E+00 ( -11.008eV) - - Total PSPW energy : -0.2089078868E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307860E+01 - main loop : 0.122213E+02 - epilogue : 0.402031E-01 - total : 0.153401E+02 - cputime/step: 0.149040E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103522E+00 0.126246E-02 - dot products : 0.215559E+01 0.262877E-01 - geodesic : 0.226296E+01 0.275971E-01 - ffm_dgemm : 0.461874E+00 0.563260E-02 - fmf_dgemm : 0.183862E+01 0.224222E-01 - m_diagonalize : 0.430651E-01 0.525184E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290855E+00 0.354701E-02 - local pseudopotentials : 0.617981E-03 0.753635E-05 - non-local pseudopotentials : 0.282670E+01 0.344719E-01 - hartree potentials : 0.106337E-01 0.129679E-03 - ion-ion interaction : 0.118079E+01 0.143998E-01 - structure factors : 0.890877E-01 0.108644E-02 - phase factors : 0.507832E-04 0.619307E-06 - masking and packing : 0.437149E+00 0.533109E-02 - queue fft : 0.391717E+01 0.477703E-01 - queue fft (serial) : 0.212279E+01 0.258877E-01 - queue fft (message passing): 0.149146E+01 0.181885E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:22:29 2011 <<< - Line search: - step= 0.50 grad=-6.1D-03 hess= 3.8D-02 energy= -208.907887 mode=bracket - new step= 0.08 predicted energy= -208.914651 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:22:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.177 gamma= 93.728 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562388 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:22:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089104347E+03 -0.28281E-04 0.55081E-02 - 20 -0.2089104839E+03 -0.33872E-06 0.14518E-05 - 30 -0.2089104845E+03 -0.62341E-08 0.13352E-07 - 40 -0.2089104845E+03 -0.83418E-09 0.20769E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:22:44 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089104845E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2247026788E+02 ( 0.46813E+00/electron) - hartree energy : 0.4525469766E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5270980445E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015731974E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488194528E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445642513E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4137381864E+01 ( -0.86195E-01/electron) - V_Coul (planewave) : 0.9050939531E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815694708E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490098744E+00 - - orbital energies: - 0.6080724E+00 ( 16.547eV) - 0.5942496E+00 ( 16.170eV) - 0.5826557E+00 ( 15.855eV) - 0.5540260E+00 ( 15.076eV) - 0.5473585E+00 ( 14.895eV) - 0.5289540E+00 ( 14.394eV) - 0.5218198E+00 ( 14.200eV) - 0.5144822E+00 ( 14.000eV) - 0.4894083E+00 ( 13.318eV) - 0.4832309E+00 ( 13.149eV) - 0.4637498E+00 ( 12.619eV) - 0.4618185E+00 ( 12.567eV) - 0.4558720E+00 ( 12.405eV) - 0.4416175E+00 ( 12.017eV) - 0.4349385E+00 ( 11.835eV) - 0.4311010E+00 ( 11.731eV) - 0.4056696E+00 ( 11.039eV) - 0.4047530E+00 ( 11.014eV) - 0.3877016E+00 ( 10.550eV) - 0.3520592E+00 ( 9.580eV) - 0.3415992E+00 ( 9.295eV) - 0.3354121E+00 ( 9.127eV) - 0.3302768E+00 ( 8.987eV) - 0.3094352E+00 ( 8.420eV) - 0.3020138E+00 ( 8.218eV) - 0.2979927E+00 ( 8.109eV) - 0.2836948E+00 ( 7.720eV) - 0.2717318E+00 ( 7.394eV) - 0.2520931E+00 ( 6.860eV) - 0.2331188E+00 ( 6.344eV) - 0.2111655E+00 ( 5.746eV) - 0.2010938E+00 ( 5.472eV) - 0.1749273E+00 ( 4.760eV) - 0.1713336E+00 ( 4.662eV) - 0.1691547E+00 ( 4.603eV) - 0.1298092E+00 ( 3.532eV) - -0.7409172E-01 ( -2.016eV) - -0.8181543E-01 ( -2.226eV) - -0.1378014E+00 ( -3.750eV) - -0.1465943E+00 ( -3.989eV) - -0.1585824E+00 ( -4.315eV) - -0.1836477E+00 ( -4.997eV) - -0.1852947E+00 ( -5.042eV) - -0.2341306E+00 ( -6.371eV) - -0.2508238E+00 ( -6.825eV) - -0.2868066E+00 ( -7.804eV) - -0.2993688E+00 ( -8.146eV) - -0.4042987E+00 ( -11.002eV) - - Total PSPW energy : -0.2089104845E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306858E+01 - main loop : 0.122282E+02 - epilogue : 0.395801E-01 - total : 0.153364E+02 - cputime/step: 0.149125E+00 ( 82 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.103148E+00 0.125790E-02 - dot products : 0.221639E+01 0.270292E-01 - geodesic : 0.235169E+01 0.286791E-01 - ffm_dgemm : 0.448176E+00 0.546557E-02 - fmf_dgemm : 0.177871E+01 0.216916E-01 - m_diagonalize : 0.415852E-01 0.507137E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.290699E+00 0.354512E-02 - local pseudopotentials : 0.912905E-03 0.111330E-04 - non-local pseudopotentials : 0.279793E+01 0.341211E-01 - hartree potentials : 0.102789E-01 0.125353E-03 - ion-ion interaction : 0.118217E+01 0.144167E-01 - structure factors : 0.894201E-01 0.109049E-02 - phase factors : 0.529289E-04 0.645475E-06 - masking and packing : 0.438579E+00 0.534853E-02 - queue fft : 0.390477E+01 0.476191E-01 - queue fft (serial) : 0.210926E+01 0.257227E-01 - queue fft (message passing): 0.149184E+01 0.181932E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:22:44 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:22:44 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562450 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:22:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089145280E+03 -0.73892E-06 0.11693E-03 - 20 -0.2089145293E+03 -0.78849E-08 0.37241E-07 - 30 -0.2089145293E+03 -0.93927E-09 0.20494E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:22:55 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089145293E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246767366E+02 ( 0.46808E+00/electron) - hartree energy : 0.4525419155E+02 ( 0.94280E+00/electron) - exc-corr energy : -0.5270929724E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015750399E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488233493E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445658598E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4141873157E+01 ( -0.86289E-01/electron) - V_Coul (planewave) : 0.9050838310E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815632574E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490312591E+00 - - orbital energies: - 0.6077968E+00 ( 16.539eV) - 0.5942843E+00 ( 16.171eV) - 0.5825648E+00 ( 15.853eV) - 0.5540629E+00 ( 15.077eV) - 0.5474928E+00 ( 14.898eV) - 0.5289136E+00 ( 14.393eV) - 0.5216848E+00 ( 14.196eV) - 0.5141228E+00 ( 13.990eV) - 0.4893725E+00 ( 13.317eV) - 0.4832671E+00 ( 13.150eV) - 0.4636343E+00 ( 12.616eV) - 0.4616718E+00 ( 12.563eV) - 0.4557256E+00 ( 12.401eV) - 0.4417343E+00 ( 12.020eV) - 0.4347724E+00 ( 11.831eV) - 0.4311455E+00 ( 11.732eV) - 0.4057411E+00 ( 11.041eV) - 0.4047896E+00 ( 11.015eV) - 0.3876865E+00 ( 10.550eV) - 0.3520117E+00 ( 9.579eV) - 0.3415662E+00 ( 9.295eV) - 0.3353917E+00 ( 9.127eV) - 0.3302850E+00 ( 8.988eV) - 0.3092899E+00 ( 8.416eV) - 0.3019091E+00 ( 8.215eV) - 0.2978930E+00 ( 8.106eV) - 0.2836839E+00 ( 7.719eV) - 0.2717737E+00 ( 7.395eV) - 0.2521189E+00 ( 6.861eV) - 0.2330677E+00 ( 6.342eV) - 0.2111486E+00 ( 5.746eV) - 0.2011476E+00 ( 5.474eV) - 0.1747504E+00 ( 4.755eV) - 0.1714026E+00 ( 4.664eV) - 0.1691372E+00 ( 4.602eV) - 0.1298951E+00 ( 3.535eV) - -0.7403862E-01 ( -2.015eV) - -0.8194228E-01 ( -2.230eV) - -0.1377612E+00 ( -3.749eV) - -0.1465316E+00 ( -3.987eV) - -0.1585819E+00 ( -4.315eV) - -0.1835890E+00 ( -4.996eV) - -0.1853151E+00 ( -5.043eV) - -0.2340644E+00 ( -6.369eV) - -0.2508594E+00 ( -6.826eV) - -0.2868363E+00 ( -7.805eV) - -0.2993311E+00 ( -8.145eV) - -0.4042481E+00 ( -11.000eV) - - Total PSPW energy : -0.2089145293E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306842E+01 - main loop : 0.833245E+01 - epilogue : 0.398839E-01 - total : 0.114408E+02 - cputime/step: 0.148794E+00 ( 56 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.713558E-01 0.127421E-02 - dot products : 0.146266E+01 0.261188E-01 - geodesic : 0.147072E+01 0.262629E-01 - ffm_dgemm : 0.318518E+00 0.568782E-02 - fmf_dgemm : 0.122352E+01 0.218486E-01 - m_diagonalize : 0.302711E-01 0.540555E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198562E+00 0.354575E-02 - local pseudopotentials : 0.969887E-03 0.173194E-04 - non-local pseudopotentials : 0.191327E+01 0.341656E-01 - hartree potentials : 0.749946E-02 0.133919E-03 - ion-ion interaction : 0.886265E+00 0.158262E-01 - structure factors : 0.652957E-01 0.116599E-02 - phase factors : 0.560284E-04 0.100051E-05 - masking and packing : 0.302878E+00 0.540854E-02 - queue fft : 0.263998E+01 0.471424E-01 - queue fft (serial) : 0.143506E+01 0.256261E-01 - queue fft (message passing): 0.997184E+00 0.178069E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:22:55 2011 <<< -warning: line search wanted E= -208.914651 found E= -208.910485 Backtracked to alpha= 0.02 - - -------- - Step 179 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14291447 5.14238943 3.38789292 - 2 Si 14.0000 3.98184953 6.25655783 6.97901757 - 3 Si 14.0000 1.04495249 10.10178127 4.23531406 - 4 Si 14.0000 4.07981151 1.29716600 6.13159643 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69217034 8.26029345 8.84428941 - 7 Mg 12.0000 4.43259367 3.13865381 1.52262108 - 8 O 8.0000 0.43940265 8.51950447 1.80689681 - 9 O 8.0000 4.68536135 2.87944279 8.56001367 - 10 O 8.0000 3.43944778 7.02790388 4.01228292 - 11 O 8.0000 1.68531623 4.37104339 6.35462757 - 12 O 8.0000 1.57121338 4.62703744 0.57077359 - 13 O 8.0000 3.55355062 6.77190982 9.79613690 - 14 O 8.0000 1.74561478 1.48368919 2.50325449 - 15 O 8.0000 3.37914922 9.91525807 7.86365600 - 16 O 8.0000 4.40467695 10.78831946 3.80221908 - 17 O 8.0000 0.72008705 0.61062780 6.56469141 - 18 O 8.0000 -0.01108309 7.71043834 5.77113432 - 19 O 8.0000 5.13584710 3.68850892 4.59577617 - 20 H 1.0000 4.72420705 7.45770964 2.46769596 - 21 H 1.0000 0.40055695 3.94123763 7.89921453 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - a= 6.668 b= 11.244 c= 9.718 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:22:55 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562450 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:22:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089145293E+03 -0.37319E-09 0.39901E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:22:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089145293E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246767449E+02 ( 0.46808E+00/electron) - hartree energy : 0.4525419242E+02 ( 0.94280E+00/electron) - exc-corr energy : -0.5270929734E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015750399E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488233501E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445658612E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4141873437E+01 ( -0.86289E-01/electron) - V_Coul (planewave) : 0.9050838484E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815632588E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490312544E+00 - - orbital energies: - 0.6077967E+00 ( 16.539eV) - 0.5942843E+00 ( 16.171eV) - 0.5825648E+00 ( 15.853eV) - 0.5540629E+00 ( 15.077eV) - 0.5474929E+00 ( 14.898eV) - 0.5289136E+00 ( 14.393eV) - 0.5216848E+00 ( 14.196eV) - 0.5141228E+00 ( 13.990eV) - 0.4893725E+00 ( 13.317eV) - 0.4832671E+00 ( 13.150eV) - 0.4636343E+00 ( 12.616eV) - 0.4616718E+00 ( 12.563eV) - 0.4557256E+00 ( 12.401eV) - 0.4417343E+00 ( 12.020eV) - 0.4347724E+00 ( 11.831eV) - 0.4311455E+00 ( 11.732eV) - 0.4057411E+00 ( 11.041eV) - 0.4047896E+00 ( 11.015eV) - 0.3876865E+00 ( 10.550eV) - 0.3520117E+00 ( 9.579eV) - 0.3415662E+00 ( 9.295eV) - 0.3353917E+00 ( 9.127eV) - 0.3302850E+00 ( 8.988eV) - 0.3092899E+00 ( 8.416eV) - 0.3019091E+00 ( 8.215eV) - 0.2978930E+00 ( 8.106eV) - 0.2836839E+00 ( 7.719eV) - 0.2717738E+00 ( 7.395eV) - 0.2521189E+00 ( 6.861eV) - 0.2330677E+00 ( 6.342eV) - 0.2111486E+00 ( 5.746eV) - 0.2011476E+00 ( 5.474eV) - 0.1747505E+00 ( 4.755eV) - 0.1714026E+00 ( 4.664eV) - 0.1691372E+00 ( 4.602eV) - 0.1298952E+00 ( 3.535eV) - -0.7403862E-01 ( -2.015eV) - -0.8194228E-01 ( -2.230eV) - -0.1377612E+00 ( -3.749eV) - -0.1465316E+00 ( -3.987eV) - -0.1585819E+00 ( -4.315eV) - -0.1835889E+00 ( -4.996eV) - -0.1853151E+00 ( -5.043eV) - -0.2340644E+00 ( -6.369eV) - -0.2508594E+00 ( -6.826eV) - -0.2868362E+00 ( -7.805eV) - -0.2993311E+00 ( -8.145eV) - -0.4042480E+00 ( -11.000eV) - - Total PSPW energy : -0.2089145293E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00017 0.00362 0.00186 ) - 2 Si ( 0.00017 -0.00362 -0.00186 ) - 3 Si ( 0.00375 -0.00128 -0.00604 ) - 4 Si ( -0.00375 0.00128 0.00604 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00166 0.00225 -0.00142 ) - 7 Mg ( 0.00166 -0.00225 0.00142 ) - 8 O ( 0.01454 0.00478 -0.01251 ) - 9 O ( -0.01454 -0.00478 0.01251 ) - 10 O ( 0.00862 0.01525 0.02616 ) - 11 O ( -0.00862 -0.01525 -0.02616 ) - 12 O ( -0.00866 0.00158 0.02573 ) - 13 O ( 0.00866 -0.00158 -0.02573 ) - 14 O ( -0.01203 -0.00466 0.00396 ) - 15 O ( 0.01203 0.00466 -0.00396 ) - 16 O ( -0.01720 0.00762 0.01814 ) - 17 O ( 0.01720 -0.00762 -0.01814 ) - 18 O ( -0.00465 -0.00465 0.00867 ) - 19 O ( 0.00465 0.00465 -0.00867 ) - 20 H ( 0.00307 0.00060 0.00017 ) - 21 H ( -0.00307 -0.00060 -0.00017 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.799136E-01 - |F|/nion = 0.380541E-02 - max|Fatom|= 0.314804E-01 ( 1.619eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03495 0.01730 -0.01354 ) - ( 0.02694 0.03078 -0.00528 ) - ( -0.01532 -0.00329 0.00442 ) - =================================================== - |S| = 0.60585E-01 - pressure = 0.234E-01 au - = 0.688E+01 Mbar - = 0.688E+03 GPa - = 0.679E+07 atm - - - dE/da = 0.03211 - dE/db = 0.03037 - dE/dc = 0.00589 - dE/dalpha = 0.05945 - dE/dbeta = 0.12621 - dE/dgamma = -0.19511 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224456E+00 - main loop : 0.551644E+01 - epilogue : 0.394928E-01 - total : 0.578039E+01 - cputime/step: 0.137911E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.350826E-01 0.877064E-02 - dot products : 0.314912E+00 0.787280E-01 - geodesic : 0.439959E-01 0.109990E-01 - ffm_dgemm : 0.142350E-01 0.355875E-02 - fmf_dgemm : 0.412164E-01 0.103041E-01 - m_diagonalize : 0.238514E-02 0.596285E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141673E-01 0.354183E-02 - local pseudopotentials : 0.516319E-02 0.129080E-02 - non-local pseudopotentials : 0.508907E+00 0.127227E+00 - hartree potentials : 0.602484E-03 0.150621E-03 - ion-ion interaction : 0.123836E+01 0.309590E+00 - structure factors : 0.322061E-01 0.805151E-02 - phase factors : 0.581741E-04 0.145435E-04 - masking and packing : 0.491595E-01 0.122899E-01 - queue fft : 0.189062E+00 0.472654E-01 - queue fft (serial) : 0.102989E+00 0.257473E-01 - queue fft (message passing): 0.714204E-01 0.178551E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:23:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 179 -208.91452930 -1.2D-04 0.25933 0.08896 0.00004 0.00014 12741.2 - ok ok - - Forcing step in negative mode 1 eval=-4.5D+01 grad=-1.1D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-8.7D+00 grad= 3.3D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-6.0D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-6.2D-01 grad=-1.3D-02 step= 2.1D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:23:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982846857611 48.00000000000000 1.7153142388792730E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.626 -0.304 0.635 > - a2=< -0.249 11.236 0.113 > - a3=< -1.253 0.457 9.619 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.663 b= 11.239 c= 9.711 - alpha= 86.567 beta= 92.064 gamma= 93.822 - omega= 724.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62559241 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:23:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088989194E+03 -0.14705E-03 0.30341E-01 - 20 -0.2088991807E+03 -0.17602E-05 0.77287E-05 - 30 -0.2088991841E+03 -0.31074E-07 0.69687E-07 - 40 -0.2088991842E+03 -0.61885E-09 0.14046E-08 - 50 -0.2088991842E+03 -0.42117E-09 0.17994E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:23:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088991842E+03 ( -0.99476E+01/ion) - total orbital energy: 0.2252698808E+02 ( 0.46931E+00/electron) - hartree energy : 0.4528104289E+02 ( 0.94336E+00/electron) - exc-corr energy : -0.5273643524E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2015999355E+03 ( -0.96000E+01/ion) - - kinetic (planewave) : 0.1489450469E+03 ( 0.31030E+01/electron) - V_local (planewave) : -0.1446337052E+03 ( -0.30132E+01/electron) - V_nl (planewave) : -0.4155197995E+01 ( -0.86567E-01/electron) - V_Coul (planewave) : 0.9056208579E+02 ( 0.18867E+01/electron) - V_xc. (planewave) : -0.6819124137E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8487563799E+00 - - orbital energies: - 0.6103441E+00 ( 16.608eV) - 0.5949986E+00 ( 16.191eV) - 0.5844831E+00 ( 15.905eV) - 0.5547060E+00 ( 15.094eV) - 0.5473227E+00 ( 14.894eV) - 0.5297570E+00 ( 14.416eV) - 0.5260234E+00 ( 14.314eV) - 0.5179999E+00 ( 14.096eV) - 0.4892493E+00 ( 13.313eV) - 0.4838537E+00 ( 13.166eV) - 0.4656652E+00 ( 12.671eV) - 0.4631892E+00 ( 12.604eV) - 0.4586354E+00 ( 12.480eV) - 0.4391866E+00 ( 11.951eV) - 0.4362961E+00 ( 11.872eV) - 0.4297538E+00 ( 11.694eV) - 0.4055079E+00 ( 11.035eV) - 0.4051100E+00 ( 11.024eV) - 0.3877972E+00 ( 10.553eV) - 0.3519915E+00 ( 9.578eV) - 0.3432052E+00 ( 9.339eV) - 0.3345530E+00 ( 9.104eV) - 0.3306704E+00 ( 8.998eV) - 0.3113425E+00 ( 8.472eV) - 0.3035657E+00 ( 8.261eV) - 0.2997288E+00 ( 8.156eV) - 0.2832539E+00 ( 7.708eV) - 0.2710226E+00 ( 7.375eV) - 0.2519585E+00 ( 6.856eV) - 0.2334088E+00 ( 6.351eV) - 0.2127090E+00 ( 5.788eV) - 0.2008391E+00 ( 5.465eV) - 0.1756966E+00 ( 4.781eV) - 0.1713911E+00 ( 4.664eV) - 0.1694887E+00 ( 4.612eV) - 0.1283033E+00 ( 3.491eV) - -0.7346827E-01 ( -1.999eV) - -0.7842792E-01 ( -2.134eV) - -0.1379425E+00 ( -3.754eV) - -0.1470468E+00 ( -4.001eV) - -0.1580539E+00 ( -4.301eV) - -0.1836408E+00 ( -4.997eV) - -0.1848557E+00 ( -5.030eV) - -0.2343976E+00 ( -6.378eV) - -0.2503926E+00 ( -6.814eV) - -0.2867638E+00 ( -7.803eV) - -0.2994213E+00 ( -8.148eV) - -0.4051029E+00 ( -11.023eV) - - Total PSPW energy : -0.2088991842E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307907E+01 - main loop : 0.139022E+02 - epilogue : 0.396109E-01 - total : 0.170209E+02 - cputime/step: 0.147896E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118018E+00 0.125551E-02 - dot products : 0.252668E+01 0.268795E-01 - geodesic : 0.260418E+01 0.277040E-01 - ffm_dgemm : 0.525287E+00 0.558816E-02 - fmf_dgemm : 0.202952E+01 0.215906E-01 - m_diagonalize : 0.484240E-01 0.515149E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.332937E+00 0.354188E-02 - local pseudopotentials : 0.685930E-03 0.729713E-05 - non-local pseudopotentials : 0.311517E+01 0.331401E-01 - hartree potentials : 0.120869E-01 0.128584E-03 - ion-ion interaction : 0.147623E+01 0.157046E-01 - structure factors : 0.108592E+00 0.115523E-02 - phase factors : 0.481606E-04 0.512346E-06 - masking and packing : 0.497537E+00 0.529294E-02 - queue fft : 0.439308E+01 0.467348E-01 - queue fft (serial) : 0.239609E+01 0.254903E-01 - queue fft (message passing): 0.167557E+01 0.178252E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:23:18 2011 <<< - Line search: - step= 0.90 grad=-7.3D-03 hess= 2.7D-02 energy= -208.899184 mode=bracket - new step= 0.13 predicted energy= -208.915020 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:23:18 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.243 11.240 0.112 > - a3=< -1.263 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.244 c= 9.717 - alpha= 86.587 beta= 92.164 gamma= 93.740 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561951 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:23:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089067587E+03 -0.11441E-03 0.21912E-01 - 20 -0.2089069623E+03 -0.14028E-05 0.61063E-05 - 30 -0.2089069650E+03 -0.24911E-07 0.56602E-07 - 40 -0.2089069651E+03 -0.51257E-09 0.11791E-08 - 50 -0.2089069651E+03 -0.34666E-09 0.14715E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:23:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089069651E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2247758605E+02 ( 0.46828E+00/electron) - hartree energy : 0.4525226570E+02 ( 0.94276E+00/electron) - exc-corr energy : -0.5271235641E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015801465E+03 ( -0.95991E+01/ion) - - kinetic (planewave) : 0.1488269533E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445583904E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4135290743E+01 ( -0.86152E-01/electron) - V_Coul (planewave) : 0.9050453139E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6816021747E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8489683115E+00 - - orbital energies: - 0.6081658E+00 ( 16.549eV) - 0.5943227E+00 ( 16.172eV) - 0.5827879E+00 ( 15.859eV) - 0.5540365E+00 ( 15.076eV) - 0.5473316E+00 ( 14.894eV) - 0.5289772E+00 ( 14.394eV) - 0.5221596E+00 ( 14.209eV) - 0.5149729E+00 ( 14.013eV) - 0.4895577E+00 ( 13.322eV) - 0.4837311E+00 ( 13.163eV) - 0.4638834E+00 ( 12.623eV) - 0.4620246E+00 ( 12.572eV) - 0.4563073E+00 ( 12.417eV) - 0.4414612E+00 ( 12.013eV) - 0.4351385E+00 ( 11.841eV) - 0.4309583E+00 ( 11.727eV) - 0.4057464E+00 ( 11.041eV) - 0.4048249E+00 ( 11.016eV) - 0.3877466E+00 ( 10.551eV) - 0.3520778E+00 ( 9.581eV) - 0.3417337E+00 ( 9.299eV) - 0.3353379E+00 ( 9.125eV) - 0.3303329E+00 ( 8.989eV) - 0.3095513E+00 ( 8.423eV) - 0.3021313E+00 ( 8.221eV) - 0.2981601E+00 ( 8.113eV) - 0.2836896E+00 ( 7.720eV) - 0.2717016E+00 ( 7.393eV) - 0.2520710E+00 ( 6.859eV) - 0.2332283E+00 ( 6.347eV) - 0.2113169E+00 ( 5.750eV) - 0.2010503E+00 ( 5.471eV) - 0.1750075E+00 ( 4.762eV) - 0.1713539E+00 ( 4.663eV) - 0.1692178E+00 ( 4.605eV) - 0.1296685E+00 ( 3.528eV) - -0.7404218E-01 ( -2.015eV) - -0.8147508E-01 ( -2.217eV) - -0.1378464E+00 ( -3.751eV) - -0.1466557E+00 ( -3.991eV) - -0.1585446E+00 ( -4.314eV) - -0.1836254E+00 ( -4.997eV) - -0.1852739E+00 ( -5.042eV) - -0.2341655E+00 ( -6.372eV) - -0.2507777E+00 ( -6.824eV) - -0.2868292E+00 ( -7.805eV) - -0.2993504E+00 ( -8.146eV) - -0.4043853E+00 ( -11.004eV) - - Total PSPW energy : -0.2089069651E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308419E+01 - main loop : 0.146144E+02 - epilogue : 0.398061E-01 - total : 0.177384E+02 - cputime/step: 0.150664E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121858E+00 0.125627E-02 - dot products : 0.262223E+01 0.270333E-01 - geodesic : 0.278316E+01 0.286924E-01 - ffm_dgemm : 0.525864E+00 0.542128E-02 - fmf_dgemm : 0.211144E+01 0.217675E-01 - m_diagonalize : 0.487757E-01 0.502842E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344044E+00 0.354684E-02 - local pseudopotentials : 0.615835E-03 0.634882E-05 - non-local pseudopotentials : 0.336562E+01 0.346971E-01 - hartree potentials : 0.124094E-01 0.127932E-03 - ion-ion interaction : 0.147614E+01 0.152179E-01 - structure factors : 0.108805E+00 0.112170E-02 - phase factors : 0.519753E-04 0.535827E-06 - masking and packing : 0.514019E+00 0.529916E-02 - queue fft : 0.463059E+01 0.477380E-01 - queue fft (serial) : 0.250977E+01 0.258739E-01 - queue fft (message passing): 0.176374E+01 0.181829E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:23:36 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:23:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.177 gamma= 93.729 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562325 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:23:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089103772E+03 -0.21222E-05 0.38347E-03 - 20 -0.2089103810E+03 -0.26466E-07 0.11074E-06 - 30 -0.2089103810E+03 -0.52169E-09 0.11300E-08 - 40 -0.2089103810E+03 -0.36322E-09 0.16595E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:23:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089103810E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2247077291E+02 ( 0.46814E+00/electron) - hartree energy : 0.4525188549E+02 ( 0.94275E+00/electron) - exc-corr energy : -0.5270963612E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015763625E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488184502E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445578750E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4136843069E+01 ( -0.86184E-01/electron) - V_Coul (planewave) : 0.9050377097E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815673020E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490054635E+00 - - orbital energies: - 0.6080434E+00 ( 16.546eV) - 0.5942657E+00 ( 16.171eV) - 0.5826480E+00 ( 15.855eV) - 0.5540266E+00 ( 15.076eV) - 0.5473831E+00 ( 14.895eV) - 0.5289971E+00 ( 14.395eV) - 0.5217853E+00 ( 14.199eV) - 0.5144235E+00 ( 13.998eV) - 0.4894599E+00 ( 13.319eV) - 0.4832734E+00 ( 13.151eV) - 0.4636893E+00 ( 12.618eV) - 0.4617898E+00 ( 12.566eV) - 0.4558451E+00 ( 12.404eV) - 0.4416957E+00 ( 12.019eV) - 0.4349436E+00 ( 11.836eV) - 0.4311595E+00 ( 11.733eV) - 0.4056668E+00 ( 11.039eV) - 0.4047710E+00 ( 11.014eV) - 0.3877184E+00 ( 10.550eV) - 0.3520731E+00 ( 9.580eV) - 0.3416019E+00 ( 9.296eV) - 0.3354842E+00 ( 9.129eV) - 0.3302975E+00 ( 8.988eV) - 0.3093393E+00 ( 8.418eV) - 0.3019809E+00 ( 8.217eV) - 0.2979620E+00 ( 8.108eV) - 0.2837250E+00 ( 7.721eV) - 0.2717625E+00 ( 7.395eV) - 0.2521184E+00 ( 6.861eV) - 0.2331068E+00 ( 6.343eV) - 0.2111639E+00 ( 5.746eV) - 0.2011242E+00 ( 5.473eV) - 0.1749085E+00 ( 4.760eV) - 0.1713539E+00 ( 4.663eV) - 0.1691384E+00 ( 4.603eV) - 0.1298681E+00 ( 3.534eV) - -0.7406856E-01 ( -2.016eV) - -0.8184158E-01 ( -2.227eV) - -0.1377856E+00 ( -3.749eV) - -0.1465797E+00 ( -3.989eV) - -0.1585736E+00 ( -4.315eV) - -0.1836260E+00 ( -4.997eV) - -0.1853226E+00 ( -5.043eV) - -0.2341023E+00 ( -6.370eV) - -0.2508422E+00 ( -6.826eV) - -0.2868317E+00 ( -7.805eV) - -0.2993379E+00 ( -8.145eV) - -0.4042956E+00 ( -11.002eV) - - Total PSPW energy : -0.2089103810E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307053E+01 - main loop : 0.110218E+02 - epilogue : 0.404692E-01 - total : 0.141328E+02 - cputime/step: 0.150983E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.924928E-01 0.126702E-02 - dot products : 0.197121E+01 0.270028E-01 - geodesic : 0.206047E+01 0.282256E-01 - ffm_dgemm : 0.396455E+00 0.543089E-02 - fmf_dgemm : 0.157145E+01 0.215267E-01 - m_diagonalize : 0.369017E-01 0.505503E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258548E+00 0.354176E-02 - local pseudopotentials : 0.624895E-03 0.856021E-05 - non-local pseudopotentials : 0.252454E+01 0.345828E-01 - hartree potentials : 0.903773E-02 0.123805E-03 - ion-ion interaction : 0.118152E+01 0.161852E-01 - structure factors : 0.851407E-01 0.116631E-02 - phase factors : 0.519753E-04 0.711990E-06 - masking and packing : 0.390593E+00 0.535058E-02 - queue fft : 0.347139E+01 0.475533E-01 - queue fft (serial) : 0.187679E+01 0.257094E-01 - queue fft (message passing): 0.132452E+01 0.181442E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:23:50 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:23:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562576 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:23:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089190982E+03 -0.13838E-05 0.18666E-03 - 20 -0.2089191006E+03 -0.14186E-07 0.76031E-07 - 30 -0.2089191007E+03 -0.80061E-09 0.46092E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:24:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089191007E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246480497E+02 ( 0.46802E+00/electron) - hartree energy : 0.4525727032E+02 ( 0.94286E+00/electron) - exc-corr energy : -0.5270922645E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015736866E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488298216E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445764243E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4146855309E+01 ( -0.86393E-01/electron) - V_Coul (planewave) : 0.9051454065E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815627770E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490570994E+00 - - orbital energies: - 0.6075111E+00 ( 16.531eV) - 0.5941605E+00 ( 16.168eV) - 0.5826130E+00 ( 15.854eV) - 0.5539619E+00 ( 15.074eV) - 0.5473815E+00 ( 14.895eV) - 0.5285079E+00 ( 14.382eV) - 0.5214153E+00 ( 14.189eV) - 0.5140182E+00 ( 13.987eV) - 0.4894779E+00 ( 13.319eV) - 0.4833237E+00 ( 13.152eV) - 0.4635763E+00 ( 12.615eV) - 0.4615989E+00 ( 12.561eV) - 0.4557488E+00 ( 12.402eV) - 0.4419164E+00 ( 12.025eV) - 0.4347330E+00 ( 11.830eV) - 0.4312409E+00 ( 11.735eV) - 0.4057609E+00 ( 11.041eV) - 0.4047996E+00 ( 11.015eV) - 0.3876916E+00 ( 10.550eV) - 0.3521022E+00 ( 9.581eV) - 0.3414747E+00 ( 9.292eV) - 0.3354257E+00 ( 9.127eV) - 0.3302729E+00 ( 8.987eV) - 0.3091256E+00 ( 8.412eV) - 0.3017754E+00 ( 8.212eV) - 0.2976948E+00 ( 8.101eV) - 0.2836739E+00 ( 7.719eV) - 0.2717385E+00 ( 7.394eV) - 0.2520819E+00 ( 6.860eV) - 0.2331181E+00 ( 6.344eV) - 0.2110832E+00 ( 5.744eV) - 0.2010859E+00 ( 5.472eV) - 0.1747110E+00 ( 4.754eV) - 0.1714271E+00 ( 4.665eV) - 0.1690912E+00 ( 4.601eV) - 0.1299457E+00 ( 3.536eV) - -0.7397836E-01 ( -2.013eV) - -0.8198294E-01 ( -2.231eV) - -0.1376711E+00 ( -3.746eV) - -0.1464716E+00 ( -3.986eV) - -0.1585351E+00 ( -4.314eV) - -0.1836172E+00 ( -4.997eV) - -0.1853267E+00 ( -5.043eV) - -0.2340090E+00 ( -6.368eV) - -0.2508816E+00 ( -6.827eV) - -0.2868033E+00 ( -7.804eV) - -0.2993391E+00 ( -8.145eV) - -0.4042466E+00 ( -11.000eV) - - Total PSPW energy : -0.2089191007E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307137E+01 - main loop : 0.922794E+01 - epilogue : 0.399492E-01 - total : 0.123393E+02 - cputime/step: 0.148838E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.795898E-01 0.128371E-02 - dot products : 0.166678E+01 0.268835E-01 - geodesic : 0.176510E+01 0.284694E-01 - ffm_dgemm : 0.345031E+00 0.556501E-02 - fmf_dgemm : 0.136088E+01 0.219497E-01 - m_diagonalize : 0.325680E-01 0.525290E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219982E+00 0.354810E-02 - local pseudopotentials : 0.771046E-03 0.124362E-04 - non-local pseudopotentials : 0.207899E+01 0.335322E-01 - hartree potentials : 0.834489E-02 0.134595E-03 - ion-ion interaction : 0.885642E+00 0.142845E-01 - structure factors : 0.671623E-01 0.108326E-02 - phase factors : 0.481606E-04 0.776783E-06 - masking and packing : 0.334703E+00 0.539844E-02 - queue fft : 0.295848E+01 0.477174E-01 - queue fft (serial) : 0.159234E+01 0.256829E-01 - queue fft (message passing): 0.113185E+01 0.182557E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:24:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:24:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995426173993 47.99999999999999 4.5738260070038450E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.267 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.719 - alpha= 86.593 beta= 92.194 gamma= 93.714 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562829 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:24:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089168367E+03 -0.82770E-06 0.17110E-03 - 20 -0.2089168382E+03 -0.10212E-07 0.42610E-07 - 30 -0.2089168382E+03 -0.97675E-09 0.32743E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:24:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089168382E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2246072113E+02 ( 0.46793E+00/electron) - hartree energy : 0.4525292418E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5270654931E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015708875E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1488109881E+03 ( 0.31002E+01/electron) - V_local (planewave) : -0.1445641990E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4139114674E+01 ( -0.86232E-01/electron) - V_Coul (planewave) : 0.9050584836E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815280174E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490654393E+00 - - orbital energies: - 0.6073325E+00 ( 16.526eV) - 0.5940688E+00 ( 16.166eV) - 0.5825176E+00 ( 15.851eV) - 0.5539204E+00 ( 15.073eV) - 0.5474232E+00 ( 14.896eV) - 0.5284542E+00 ( 14.380eV) - 0.5211628E+00 ( 14.182eV) - 0.5136703E+00 ( 13.978eV) - 0.4895171E+00 ( 13.321eV) - 0.4833704E+00 ( 13.153eV) - 0.4634451E+00 ( 12.611eV) - 0.4616097E+00 ( 12.561eV) - 0.4555587E+00 ( 12.396eV) - 0.4421127E+00 ( 12.031eV) - 0.4346204E+00 ( 11.827eV) - 0.4313839E+00 ( 11.739eV) - 0.4057873E+00 ( 11.042eV) - 0.4048841E+00 ( 11.018eV) - 0.3876781E+00 ( 10.549eV) - 0.3521361E+00 ( 9.582eV) - 0.3413422E+00 ( 9.288eV) - 0.3355165E+00 ( 9.130eV) - 0.3302243E+00 ( 8.986eV) - 0.3089952E+00 ( 8.408eV) - 0.3016333E+00 ( 8.208eV) - 0.2975879E+00 ( 8.098eV) - 0.2836873E+00 ( 7.720eV) - 0.2717962E+00 ( 7.396eV) - 0.2520705E+00 ( 6.859eV) - 0.2330942E+00 ( 6.343eV) - 0.2109430E+00 ( 5.740eV) - 0.2011166E+00 ( 5.473eV) - 0.1746484E+00 ( 4.752eV) - 0.1714396E+00 ( 4.665eV) - 0.1690648E+00 ( 4.601eV) - 0.1300686E+00 ( 3.539eV) - -0.7405047E-01 ( -2.015eV) - -0.8227292E-01 ( -2.239eV) - -0.1376823E+00 ( -3.747eV) - -0.1464712E+00 ( -3.986eV) - -0.1586034E+00 ( -4.316eV) - -0.1836538E+00 ( -4.998eV) - -0.1853956E+00 ( -5.045eV) - -0.2340154E+00 ( -6.368eV) - -0.2509544E+00 ( -6.829eV) - -0.2868425E+00 ( -7.805eV) - -0.2993654E+00 ( -8.146eV) - -0.4042143E+00 ( -10.999eV) - - Total PSPW energy : -0.2089168382E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307832E+01 - main loop : 0.873924E+01 - epilogue : 0.398729E-01 - total : 0.118574E+02 - cputime/step: 0.148123E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.744839E-01 0.126244E-02 - dot products : 0.155997E+01 0.264401E-01 - geodesic : 0.158070E+01 0.267915E-01 - ffm_dgemm : 0.331310E+00 0.561543E-02 - fmf_dgemm : 0.127844E+01 0.216686E-01 - m_diagonalize : 0.312171E-01 0.529103E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.209092E+00 0.354393E-02 - local pseudopotentials : 0.688076E-03 0.116623E-04 - non-local pseudopotentials : 0.200177E+01 0.339283E-01 - hartree potentials : 0.786066E-02 0.133232E-03 - ion-ion interaction : 0.885521E+00 0.150088E-01 - structure factors : 0.665143E-01 0.112736E-02 - phase factors : 0.488758E-04 0.828404E-06 - masking and packing : 0.317791E+00 0.538630E-02 - queue fft : 0.278449E+01 0.471947E-01 - queue fft (serial) : 0.151512E+01 0.256800E-01 - queue fft (message passing): 0.105057E+01 0.178063E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:24:14 2011 <<< -warning: line search wanted E= -208.915020 found E= -208.906965 Flipped sign to alpha=-0.03 - - -------- - Step 180 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14282307 5.14163661 3.38752900 - 2 Si 14.0000 3.98194238 6.25767769 6.97937718 - 3 Si 14.0000 1.04477466 10.10208039 4.23574779 - 4 Si 14.0000 4.07999078 1.29723392 6.13115840 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69179309 8.26090676 8.84474063 - 7 Mg 12.0000 4.43297236 3.13840755 1.52216556 - 8 O 8.0000 0.43930740 8.51971411 1.80765444 - 9 O 8.0000 4.68545805 2.87960020 8.55925174 - 10 O 8.0000 3.43846730 7.02761823 4.01228355 - 11 O 8.0000 1.68629815 4.37169608 6.35462263 - 12 O 8.0000 1.57113753 4.62657833 0.56954264 - 13 O 8.0000 3.55362791 6.77273598 9.79736355 - 14 O 8.0000 1.74620831 1.48346875 2.50281420 - 15 O 8.0000 3.37855713 9.91584556 7.86409198 - 16 O 8.0000 4.40619288 10.78818318 3.80190634 - 17 O 8.0000 0.71857257 0.61113113 6.56499985 - 18 O 8.0000 -0.01117020 7.71099587 5.77112636 - 19 O 8.0000 5.13593565 3.68831843 4.59577982 - 20 H 1.0000 4.72428215 7.45849032 2.46792154 - 21 H 1.0000 0.40048330 3.94082399 7.89898464 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:24:14 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562576 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:24:17 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089190989E+03 -0.10173E-05 0.17261E-03 - 20 -0.2089191006E+03 -0.11371E-07 0.52203E-07 - 30 -0.2089191006E+03 -0.97745E-09 0.37155E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:24:26 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089191006E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246481750E+02 ( 0.46802E+00/electron) - hartree energy : 0.4525728395E+02 ( 0.94286E+00/electron) - exc-corr energy : -0.5270922952E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015736866E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488298468E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445764446E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4146870709E+01 ( -0.86393E-01/electron) - V_Coul (planewave) : 0.9051456791E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815628188E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490570408E+00 - - orbital energies: - 0.6075100E+00 ( 16.531eV) - 0.5941610E+00 ( 16.168eV) - 0.5826129E+00 ( 15.854eV) - 0.5539616E+00 ( 15.074eV) - 0.5473819E+00 ( 14.895eV) - 0.5285080E+00 ( 14.382eV) - 0.5214154E+00 ( 14.189eV) - 0.5140185E+00 ( 13.987eV) - 0.4894780E+00 ( 13.319eV) - 0.4833235E+00 ( 13.152eV) - 0.4635764E+00 ( 12.615eV) - 0.4615993E+00 ( 12.561eV) - 0.4557491E+00 ( 12.402eV) - 0.4419166E+00 ( 12.025eV) - 0.4347327E+00 ( 11.830eV) - 0.4312406E+00 ( 11.735eV) - 0.4057609E+00 ( 11.041eV) - 0.4047998E+00 ( 11.015eV) - 0.3876918E+00 ( 10.550eV) - 0.3521025E+00 ( 9.581eV) - 0.3414744E+00 ( 9.292eV) - 0.3354259E+00 ( 9.127eV) - 0.3302728E+00 ( 8.987eV) - 0.3091262E+00 ( 8.412eV) - 0.3017757E+00 ( 8.212eV) - 0.2976950E+00 ( 8.101eV) - 0.2836741E+00 ( 7.719eV) - 0.2717388E+00 ( 7.394eV) - 0.2520815E+00 ( 6.860eV) - 0.2331183E+00 ( 6.344eV) - 0.2110836E+00 ( 5.744eV) - 0.2010862E+00 ( 5.472eV) - 0.1747115E+00 ( 4.754eV) - 0.1714277E+00 ( 4.665eV) - 0.1690912E+00 ( 4.601eV) - 0.1299460E+00 ( 3.536eV) - -0.7397887E-01 ( -2.013eV) - -0.8198251E-01 ( -2.231eV) - -0.1376712E+00 ( -3.746eV) - -0.1464717E+00 ( -3.986eV) - -0.1585352E+00 ( -4.314eV) - -0.1836167E+00 ( -4.997eV) - -0.1853261E+00 ( -5.043eV) - -0.2340096E+00 ( -6.368eV) - -0.2508810E+00 ( -6.827eV) - -0.2868029E+00 ( -7.804eV) - -0.2993387E+00 ( -8.145eV) - -0.4042461E+00 ( -11.000eV) - - Total PSPW energy : -0.2089191006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00107 0.00418 0.00176 ) - 2 Si ( -0.00107 -0.00418 -0.00176 ) - 3 Si ( 0.00331 -0.00136 -0.00611 ) - 4 Si ( -0.00331 0.00136 0.00611 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00161 0.00214 -0.00135 ) - 7 Mg ( 0.00161 -0.00214 0.00135 ) - 8 O ( 0.01335 0.00380 -0.01301 ) - 9 O ( -0.01335 -0.00380 0.01301 ) - 10 O ( 0.00190 0.01208 0.02526 ) - 11 O ( -0.00190 -0.01208 -0.02526 ) - 12 O ( -0.01446 -0.00089 0.02557 ) - 13 O ( 0.01446 0.00089 -0.02557 ) - 14 O ( -0.01395 -0.00557 0.00399 ) - 15 O ( 0.01395 0.00557 -0.00399 ) - 16 O ( -0.01373 0.00988 0.01872 ) - 17 O ( 0.01373 -0.00988 -0.01872 ) - 18 O ( 0.00035 -0.00243 0.00959 ) - 19 O ( -0.00035 0.00243 -0.00959 ) - 20 H ( 0.00311 0.00060 0.00018 ) - 21 H ( -0.00311 -0.00060 -0.00018 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.784840E-01 - |F|/nion = 0.373733E-02 - max|Fatom|= 0.293847E-01 ( 1.511eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03282 0.01651 -0.01363 ) - ( 0.02570 0.03101 -0.00531 ) - ( -0.01554 -0.00342 0.00509 ) - =================================================== - |S| = 0.58858E-01 - pressure = 0.230E-01 au - = 0.676E+01 Mbar - = 0.676E+03 GPa - = 0.667E+07 atm - - - dE/da = 0.03003 - dE/db = 0.03061 - dE/dc = 0.00656 - dE/dalpha = 0.06011 - dE/dbeta = 0.12617 - dE/dgamma = -0.18617 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306741E+01 - main loop : 0.133608E+02 - epilogue : 0.399029E-01 - total : 0.164681E+02 - cputime/step: 0.226454E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.103081E+00 0.174714E-02 - dot products : 0.174021E+01 0.294951E-01 - geodesic : 0.156335E+01 0.264975E-01 - ffm_dgemm : 0.333531E+00 0.565307E-02 - fmf_dgemm : 0.130389E+01 0.220998E-01 - m_diagonalize : 0.311325E-01 0.527669E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.209419E+00 0.354947E-02 - local pseudopotentials : 0.512195E-02 0.868126E-04 - non-local pseudopotentials : 0.230254E+01 0.390261E-01 - hartree potentials : 0.799465E-02 0.135503E-03 - ion-ion interaction : 0.182916E+01 0.310027E-01 - structure factors : 0.822253E-01 0.139365E-02 - phase factors : 0.469685E-04 0.796076E-06 - masking and packing : 0.335853E+00 0.569243E-02 - queue fft : 0.281883E+01 0.477768E-01 - queue fft (serial) : 0.151724E+01 0.257159E-01 - queue fft (message passing): 0.107914E+01 0.182906E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:24:31 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 180 -208.91910065 -4.6D-03 0.26399 0.08793 0.00010 0.00047 12830.8 - ok ok - - Forcing step in negative mode 1 eval=-4.8D+02 grad=-1.4D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-6.0D+01 grad=-5.9D-03 step= 9.0D-03 - Forcing step in negative mode 3 eval=-9.5D+00 grad= 2.5D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-6.2D+00 grad= 2.6D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-6.3D-01 grad=-1.2D-02 step= 1.9D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:24:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99965682574479 48.00000000000000 3.4317425520669076E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.623 -0.308 0.638 > - a2=< -0.252 11.233 0.113 > - a3=< -1.249 0.459 9.610 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.063 -0.008 0.646 > - lattice: a= 6.661 b= 11.236 c= 9.702 - alpha= 86.549 beta= 92.021 gamma= 93.876 - omega= 722.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564762 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:24:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088801985E+03 -0.63602E-03 0.12834E+00 - 20 -0.2088813211E+03 -0.72668E-05 0.31440E-04 - 30 -0.2088813348E+03 -0.12559E-06 0.31105E-06 - 40 -0.2088813351E+03 -0.23206E-08 0.51167E-08 - 50 -0.2088813351E+03 -0.67011E-09 0.38528E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:24:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088813351E+03 ( -0.99467E+01/ion) - total orbital energy: 0.2255494812E+02 ( 0.46989E+00/electron) - hartree energy : 0.4523489710E+02 ( 0.94239E+00/electron) - exc-corr energy : -0.5276170661E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2016632438E+03 ( -0.96030E+01/ion) - - kinetic (planewave) : 0.1490624253E+03 ( 0.31055E+01/electron) - V_local (planewave) : -0.1445889898E+03 ( -0.30123E+01/electron) - V_nl (planewave) : -0.4164717257E+01 ( -0.86765E-01/electron) - V_Coul (planewave) : 0.9046979419E+02 ( 0.18848E+01/electron) - V_xc. (planewave) : -0.6822356433E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8486879033E+00 - - orbital energies: - 0.6103894E+00 ( 16.610eV) - 0.5956431E+00 ( 16.208eV) - 0.5867547E+00 ( 15.967eV) - 0.5558458E+00 ( 15.125eV) - 0.5482019E+00 ( 14.917eV) - 0.5315240E+00 ( 14.464eV) - 0.5309031E+00 ( 14.447eV) - 0.5210540E+00 ( 14.179eV) - 0.4903431E+00 ( 13.343eV) - 0.4842504E+00 ( 13.177eV) - 0.4658721E+00 ( 12.677eV) - 0.4628817E+00 ( 12.596eV) - 0.4618696E+00 ( 12.568eV) - 0.4380402E+00 ( 11.920eV) - 0.4358698E+00 ( 11.861eV) - 0.4295905E+00 ( 11.690eV) - 0.4046894E+00 ( 11.012eV) - 0.4044501E+00 ( 11.006eV) - 0.3882641E+00 ( 10.565eV) - 0.3508692E+00 ( 9.548eV) - 0.3443146E+00 ( 9.369eV) - 0.3341109E+00 ( 9.092eV) - 0.3302896E+00 ( 8.988eV) - 0.3120563E+00 ( 8.492eV) - 0.3033524E+00 ( 8.255eV) - 0.3005055E+00 ( 8.177eV) - 0.2822994E+00 ( 7.682eV) - 0.2710743E+00 ( 7.376eV) - 0.2521436E+00 ( 6.861eV) - 0.2337465E+00 ( 6.361eV) - 0.2129718E+00 ( 5.795eV) - 0.2016262E+00 ( 5.487eV) - 0.1748278E+00 ( 4.757eV) - 0.1723064E+00 ( 4.689eV) - 0.1699684E+00 ( 4.625eV) - 0.1254488E+00 ( 3.414eV) - -0.7327513E-01 ( -1.994eV) - -0.7369982E-01 ( -2.005eV) - -0.1381162E+00 ( -3.758eV) - -0.1490436E+00 ( -4.056eV) - -0.1582146E+00 ( -4.305eV) - -0.1838908E+00 ( -5.004eV) - -0.1853586E+00 ( -5.044eV) - -0.2354763E+00 ( -6.408eV) - -0.2504625E+00 ( -6.815eV) - -0.2867444E+00 ( -7.803eV) - -0.3003119E+00 ( -8.172eV) - -0.4062808E+00 ( -11.056eV) - - Total PSPW energy : -0.2088813351E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307864E+01 - main loop : 0.147923E+02 - epilogue : 0.402319E-01 - total : 0.179111E+02 - cputime/step: 0.149417E+00 ( 99 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.124514E+00 0.125771E-02 - dot products : 0.271899E+01 0.274645E-01 - geodesic : 0.292503E+01 0.295458E-01 - ffm_dgemm : 0.548497E+00 0.554038E-02 - fmf_dgemm : 0.216123E+01 0.218306E-01 - m_diagonalize : 0.510497E-01 0.515654E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.351125E+00 0.354672E-02 - local pseudopotentials : 0.745058E-03 0.752584E-05 - non-local pseudopotentials : 0.327899E+01 0.331211E-01 - hartree potentials : 0.127823E-01 0.129114E-03 - ion-ion interaction : 0.147630E+01 0.149121E-01 - structure factors : 0.111052E+00 0.112174E-02 - phase factors : 0.491142E-04 0.496103E-06 - masking and packing : 0.525943E+00 0.531256E-02 - queue fft : 0.470692E+01 0.475446E-01 - queue fft (serial) : 0.254306E+01 0.256875E-01 - queue fft (message passing): 0.180748E+01 0.182574E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:24:49 2011 <<< - Line search: - step= 0.90 grad=-1.3D-02 hess= 6.1D-02 energy= -208.881335 mode=bracket - new step= 0.11 predicted energy= -208.919782 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:24:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.243 11.240 0.112 > - a3=< -1.264 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.244 c= 9.717 - alpha= 86.586 beta= 92.166 gamma= 93.740 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562796 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:24:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089060848E+03 -0.52346E-03 0.99641E-01 - 20 -0.2089070282E+03 -0.63522E-05 0.26653E-04 - 30 -0.2089070402E+03 -0.10981E-06 0.27444E-06 - 40 -0.2089070404E+03 -0.20215E-08 0.48239E-08 - 50 -0.2089070404E+03 -0.96497E-09 0.20667E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:25:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089070404E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2247702722E+02 ( 0.46827E+00/electron) - hartree energy : 0.4524359434E+02 ( 0.94257E+00/electron) - exc-corr energy : -0.5271370923E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015887105E+03 ( -0.95995E+01/ion) - - kinetic (planewave) : 0.1488342850E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445453212E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4137178888E+01 ( -0.86191E-01/electron) - V_Coul (planewave) : 0.9048718869E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6816194642E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8489795062E+00 - - orbital energies: - 0.6079229E+00 ( 16.543eV) - 0.5943949E+00 ( 16.174eV) - 0.5828961E+00 ( 15.862eV) - 0.5541219E+00 ( 15.079eV) - 0.5473576E+00 ( 14.894eV) - 0.5291891E+00 ( 14.400eV) - 0.5223359E+00 ( 14.214eV) - 0.5152333E+00 ( 14.020eV) - 0.4895492E+00 ( 13.321eV) - 0.4836891E+00 ( 13.162eV) - 0.4637392E+00 ( 12.619eV) - 0.4619274E+00 ( 12.570eV) - 0.4565608E+00 ( 12.424eV) - 0.4413294E+00 ( 12.009eV) - 0.4350722E+00 ( 11.839eV) - 0.4309710E+00 ( 11.727eV) - 0.4056686E+00 ( 11.039eV) - 0.4048062E+00 ( 11.015eV) - 0.3878239E+00 ( 10.553eV) - 0.3519194E+00 ( 9.576eV) - 0.3416951E+00 ( 9.298eV) - 0.3353567E+00 ( 9.126eV) - 0.3302925E+00 ( 8.988eV) - 0.3093820E+00 ( 8.419eV) - 0.3019829E+00 ( 8.217eV) - 0.2982720E+00 ( 8.116eV) - 0.2836380E+00 ( 7.718eV) - 0.2717352E+00 ( 7.394eV) - 0.2520747E+00 ( 6.859eV) - 0.2332410E+00 ( 6.347eV) - 0.2112643E+00 ( 5.749eV) - 0.2011438E+00 ( 5.473eV) - 0.1748718E+00 ( 4.759eV) - 0.1714548E+00 ( 4.666eV) - 0.1692770E+00 ( 4.606eV) - 0.1294985E+00 ( 3.524eV) - -0.7407186E-01 ( -2.016eV) - -0.8114484E-01 ( -2.208eV) - -0.1378399E+00 ( -3.751eV) - -0.1468672E+00 ( -3.996eV) - -0.1585774E+00 ( -4.315eV) - -0.1836245E+00 ( -4.997eV) - -0.1853492E+00 ( -5.044eV) - -0.2342679E+00 ( -6.375eV) - -0.2507779E+00 ( -6.824eV) - -0.2868122E+00 ( -7.805eV) - -0.2994009E+00 ( -8.147eV) - -0.4044410E+00 ( -11.005eV) - - Total PSPW energy : -0.2089070404E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306962E+01 - main loop : 0.146762E+02 - epilogue : 0.398901E-01 - total : 0.177857E+02 - cputime/step: 0.152877E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.121261E+00 0.126314E-02 - dot products : 0.266508E+01 0.277613E-01 - geodesic : 0.291647E+01 0.303799E-01 - ffm_dgemm : 0.537598E+00 0.559998E-02 - fmf_dgemm : 0.214380E+01 0.223313E-01 - m_diagonalize : 0.496433E-01 0.517117E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340740E+00 0.354938E-02 - local pseudopotentials : 0.884056E-03 0.920892E-05 - non-local pseudopotentials : 0.333697E+01 0.347601E-01 - hartree potentials : 0.124946E-01 0.130152E-03 - ion-ion interaction : 0.147640E+01 0.153791E-01 - structure factors : 0.108443E+00 0.112962E-02 - phase factors : 0.519753E-04 0.541409E-06 - masking and packing : 0.508602E+00 0.529794E-02 - queue fft : 0.458229E+01 0.477322E-01 - queue fft (serial) : 0.248497E+01 0.258851E-01 - queue fft (message passing): 0.174352E+01 0.181617E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:25:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:25:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.180 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562630 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:25:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089102436E+03 -0.55734E-05 0.99719E-03 - 20 -0.2089102535E+03 -0.66220E-07 0.27727E-06 - 30 -0.2089102536E+03 -0.12390E-08 0.29847E-08 - 40 -0.2089102536E+03 -0.84538E-09 0.36811E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:25:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089102536E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246908499E+02 ( 0.46811E+00/electron) - hartree energy : 0.4524871750E+02 ( 0.94268E+00/electron) - exc-corr energy : -0.5270911154E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015775571E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488155425E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445517660E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4136078974E+01 ( -0.86168E-01/electron) - V_Coul (planewave) : 0.9049743500E+02 ( 0.18854E+01/electron) - V_xc. (planewave) : -0.6815604754E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490138556E+00 - - orbital energies: - 0.6079231E+00 ( 16.543eV) - 0.5942548E+00 ( 16.171eV) - 0.5826219E+00 ( 15.854eV) - 0.5540281E+00 ( 15.076eV) - 0.5473892E+00 ( 14.895eV) - 0.5290343E+00 ( 14.396eV) - 0.5217279E+00 ( 14.197eV) - 0.5143706E+00 ( 13.997eV) - 0.4894773E+00 ( 13.319eV) - 0.4832648E+00 ( 13.150eV) - 0.4636012E+00 ( 12.615eV) - 0.4617235E+00 ( 12.564eV) - 0.4558279E+00 ( 12.404eV) - 0.4417362E+00 ( 12.020eV) - 0.4348925E+00 ( 11.834eV) - 0.4312109E+00 ( 11.734eV) - 0.4056542E+00 ( 11.039eV) - 0.4047555E+00 ( 11.014eV) - 0.3877323E+00 ( 10.551eV) - 0.3520404E+00 ( 9.580eV) - 0.3415472E+00 ( 9.294eV) - 0.3355261E+00 ( 9.130eV) - 0.3302754E+00 ( 8.987eV) - 0.3092438E+00 ( 8.415eV) - 0.3019003E+00 ( 8.215eV) - 0.2979343E+00 ( 8.107eV) - 0.2837213E+00 ( 7.721eV) - 0.2717932E+00 ( 7.396eV) - 0.2521228E+00 ( 6.861eV) - 0.2331015E+00 ( 6.343eV) - 0.2111072E+00 ( 5.745eV) - 0.2011595E+00 ( 5.474eV) - 0.1748575E+00 ( 4.758eV) - 0.1713775E+00 ( 4.663eV) - 0.1691446E+00 ( 4.603eV) - 0.1298760E+00 ( 3.534eV) - -0.7409968E-01 ( -2.016eV) - -0.8186418E-01 ( -2.228eV) - -0.1377800E+00 ( -3.749eV) - -0.1466235E+00 ( -3.990eV) - -0.1585979E+00 ( -4.316eV) - -0.1836292E+00 ( -4.997eV) - -0.1853598E+00 ( -5.044eV) - -0.2341229E+00 ( -6.371eV) - -0.2508598E+00 ( -6.826eV) - -0.2868353E+00 ( -7.805eV) - -0.2993510E+00 ( -8.146eV) - -0.4042894E+00 ( -11.001eV) - - Total PSPW energy : -0.2089102536E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306968E+01 - main loop : 0.108160E+02 - epilogue : 0.399778E-01 - total : 0.139256E+02 - cputime/step: 0.152337E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.899606E-01 0.126705E-02 - dot products : 0.193138E+01 0.272025E-01 - geodesic : 0.203576E+01 0.286727E-01 - ffm_dgemm : 0.396586E+00 0.558572E-02 - fmf_dgemm : 0.155832E+01 0.219481E-01 - m_diagonalize : 0.370190E-01 0.521395E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251698E+00 0.354504E-02 - local pseudopotentials : 0.629902E-03 0.887186E-05 - non-local pseudopotentials : 0.246663E+01 0.347413E-01 - hartree potentials : 0.888276E-02 0.125109E-03 - ion-ion interaction : 0.118076E+01 0.166304E-01 - structure factors : 0.842609E-01 0.118677E-02 - phase factors : 0.519753E-04 0.732046E-06 - masking and packing : 0.382082E+00 0.538143E-02 - queue fft : 0.337785E+01 0.475753E-01 - queue fft (serial) : 0.182553E+01 0.257117E-01 - queue fft (message passing): 0.128954E+01 0.181625E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:25:20 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:25:20 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.593 beta= 92.190 gamma= 93.717 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562522 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:25:23 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089187460E+03 -0.30947E-05 0.46047E-03 - 20 -0.2089187514E+03 -0.33067E-07 0.16322E-06 - 30 -0.2089187515E+03 -0.59572E-09 0.13518E-08 - 40 -0.2089187515E+03 -0.40215E-09 0.16550E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:25:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089187515E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246237930E+02 ( 0.46797E+00/electron) - hartree energy : 0.4525792641E+02 ( 0.94287E+00/electron) - exc-corr energy : -0.5270744497E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015697394E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1488200362E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445752975E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4144232170E+01 ( -0.86338E-01/electron) - V_Coul (planewave) : 0.9051585282E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815398001E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490634737E+00 - - orbital energies: - 0.6074723E+00 ( 16.530eV) - 0.5940928E+00 ( 16.166eV) - 0.5824996E+00 ( 15.851eV) - 0.5539044E+00 ( 15.073eV) - 0.5473760E+00 ( 14.895eV) - 0.5284244E+00 ( 14.379eV) - 0.5212182E+00 ( 14.183eV) - 0.5137396E+00 ( 13.980eV) - 0.4895238E+00 ( 13.321eV) - 0.4833400E+00 ( 13.152eV) - 0.4635265E+00 ( 12.613eV) - 0.4615502E+00 ( 12.560eV) - 0.4555531E+00 ( 12.396eV) - 0.4420814E+00 ( 12.030eV) - 0.4346895E+00 ( 11.829eV) - 0.4313243E+00 ( 11.737eV) - 0.4057871E+00 ( 11.042eV) - 0.4047817E+00 ( 11.015eV) - 0.3876624E+00 ( 10.549eV) - 0.3521567E+00 ( 9.583eV) - 0.3414151E+00 ( 9.290eV) - 0.3354848E+00 ( 9.129eV) - 0.3302578E+00 ( 8.987eV) - 0.3090843E+00 ( 8.411eV) - 0.3017385E+00 ( 8.211eV) - 0.2975702E+00 ( 8.097eV) - 0.2836986E+00 ( 7.720eV) - 0.2717698E+00 ( 7.395eV) - 0.2520869E+00 ( 6.860eV) - 0.2331018E+00 ( 6.343eV) - 0.2110232E+00 ( 5.742eV) - 0.2010854E+00 ( 5.472eV) - 0.1747189E+00 ( 4.754eV) - 0.1713991E+00 ( 4.664eV) - 0.1690624E+00 ( 4.600eV) - 0.1300681E+00 ( 3.539eV) - -0.7401057E-01 ( -2.014eV) - -0.8224042E-01 ( -2.238eV) - -0.1376671E+00 ( -3.746eV) - -0.1464031E+00 ( -3.984eV) - -0.1585557E+00 ( -4.315eV) - -0.1836244E+00 ( -4.997eV) - -0.1853386E+00 ( -5.043eV) - -0.2339762E+00 ( -6.367eV) - -0.2509118E+00 ( -6.828eV) - -0.2868209E+00 ( -7.805eV) - -0.2993303E+00 ( -8.145eV) - -0.4042003E+00 ( -10.999eV) - - Total PSPW energy : -0.2089187515E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306623E+01 - main loop : 0.110020E+02 - epilogue : 0.399990E-01 - total : 0.141082E+02 - cputime/step: 0.150713E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.934920E-01 0.128071E-02 - dot products : 0.197852E+01 0.271030E-01 - geodesic : 0.206743E+01 0.283209E-01 - ffm_dgemm : 0.397380E+00 0.544356E-02 - fmf_dgemm : 0.156737E+01 0.214708E-01 - m_diagonalize : 0.372050E-01 0.509657E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258875E+00 0.354623E-02 - local pseudopotentials : 0.621080E-03 0.850795E-05 - non-local pseudopotentials : 0.248401E+01 0.340275E-01 - hartree potentials : 0.963855E-02 0.132035E-03 - ion-ion interaction : 0.118191E+01 0.161905E-01 - structure factors : 0.851054E-01 0.116583E-02 - phase factors : 0.479221E-04 0.656468E-06 - masking and packing : 0.391931E+00 0.536891E-02 - queue fft : 0.348633E+01 0.477579E-01 - queue fft (serial) : 0.187690E+01 0.257109E-01 - queue fft (message passing): 0.133418E+01 0.182764E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:25:34 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:25:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991970976576 47.99999999999999 8.0290234244273506E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.180 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562630 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:25:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089102702E+03 -0.26098E-05 0.44851E-03 - 20 -0.2089102748E+03 -0.27831E-07 0.13515E-06 - 30 -0.2089102749E+03 -0.44905E-09 0.10917E-08 - 40 -0.2089102749E+03 -0.29954E-09 0.13753E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:25:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089102749E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246929852E+02 ( 0.46811E+00/electron) - hartree energy : 0.4524812164E+02 ( 0.94267E+00/electron) - exc-corr energy : -0.5270909030E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015783855E+03 ( -0.95990E+01/ion) - - kinetic (planewave) : 0.1488155498E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445504301E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4136040452E+01 ( -0.86168E-01/electron) - V_Coul (planewave) : 0.9049624329E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815602401E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490124281E+00 - - orbital energies: - 0.6079242E+00 ( 16.543eV) - 0.5942554E+00 ( 16.171eV) - 0.5826206E+00 ( 15.854eV) - 0.5540188E+00 ( 15.076eV) - 0.5473925E+00 ( 14.895eV) - 0.5290371E+00 ( 14.396eV) - 0.5217411E+00 ( 14.197eV) - 0.5143650E+00 ( 13.997eV) - 0.4894732E+00 ( 13.319eV) - 0.4832680E+00 ( 13.150eV) - 0.4635857E+00 ( 12.615eV) - 0.4617300E+00 ( 12.564eV) - 0.4558306E+00 ( 12.404eV) - 0.4417590E+00 ( 12.021eV) - 0.4348926E+00 ( 11.834eV) - 0.4312139E+00 ( 11.734eV) - 0.4056413E+00 ( 11.038eV) - 0.4047524E+00 ( 11.014eV) - 0.3877248E+00 ( 10.551eV) - 0.3520490E+00 ( 9.580eV) - 0.3415613E+00 ( 9.294eV) - 0.3355296E+00 ( 9.130eV) - 0.3302771E+00 ( 8.987eV) - 0.3092473E+00 ( 8.415eV) - 0.3019067E+00 ( 8.215eV) - 0.2979246E+00 ( 8.107eV) - 0.2837309E+00 ( 7.721eV) - 0.2717983E+00 ( 7.396eV) - 0.2521239E+00 ( 6.861eV) - 0.2330968E+00 ( 6.343eV) - 0.2111196E+00 ( 5.745eV) - 0.2011517E+00 ( 5.474eV) - 0.1748680E+00 ( 4.758eV) - 0.1713715E+00 ( 4.663eV) - 0.1691444E+00 ( 4.603eV) - 0.1299029E+00 ( 3.535eV) - -0.7409072E-01 ( -2.016eV) - -0.8186352E-01 ( -2.228eV) - -0.1377827E+00 ( -3.749eV) - -0.1466384E+00 ( -3.990eV) - -0.1586062E+00 ( -4.316eV) - -0.1836171E+00 ( -4.997eV) - -0.1853458E+00 ( -5.044eV) - -0.2341079E+00 ( -6.370eV) - -0.2508519E+00 ( -6.826eV) - -0.2868472E+00 ( -7.806eV) - -0.2993419E+00 ( -8.146eV) - -0.4042873E+00 ( -11.001eV) - - Total PSPW energy : -0.2089102749E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307944E+01 - main loop : 0.108803E+02 - epilogue : 0.401680E-01 - total : 0.139999E+02 - cputime/step: 0.149046E+00 ( 73 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.919921E-01 0.126017E-02 - dot products : 0.190484E+01 0.260937E-01 - geodesic : 0.191690E+01 0.262589E-01 - ffm_dgemm : 0.396543E+00 0.543209E-02 - fmf_dgemm : 0.157148E+01 0.215272E-01 - m_diagonalize : 0.367382E-01 0.503262E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258693E+00 0.354374E-02 - local pseudopotentials : 0.768900E-03 0.105329E-04 - non-local pseudopotentials : 0.252580E+01 0.345999E-01 - hartree potentials : 0.909662E-02 0.124611E-03 - ion-ion interaction : 0.118113E+01 0.161798E-01 - structure factors : 0.851452E-01 0.116637E-02 - phase factors : 0.510216E-04 0.698926E-06 - masking and packing : 0.391970E+00 0.536945E-02 - queue fft : 0.347328E+01 0.475791E-01 - queue fft (serial) : 0.187757E+01 0.257202E-01 - queue fft (message passing): 0.132552E+01 0.181578E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:25:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:25:48 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.180 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562630 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:25:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089103157E+03 -0.28855E-07 0.62562E-05 - 20 -0.2089103158E+03 -0.48266E-09 0.14774E-08 - 30 -0.2089103158E+03 -0.22391E-09 0.12459E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:25:56 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089103158E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246971395E+02 ( 0.46812E+00/electron) - hartree energy : 0.4524692264E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5270904229E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015800342E+03 ( -0.95990E+01/ion) - - kinetic (planewave) : 0.1488155244E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445477380E+03 ( -0.30114E+01/electron) - V_nl (planewave) : -0.4135948266E+01 ( -0.86166E-01/electron) - V_Coul (planewave) : 0.9049384527E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815596943E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490096108E+00 - - orbital energies: - 0.6079284E+00 ( 16.543eV) - 0.5942559E+00 ( 16.171eV) - 0.5826180E+00 ( 15.854eV) - 0.5540011E+00 ( 15.075eV) - 0.5473990E+00 ( 14.896eV) - 0.5290421E+00 ( 14.396eV) - 0.5217672E+00 ( 14.198eV) - 0.5143528E+00 ( 13.996eV) - 0.4894653E+00 ( 13.319eV) - 0.4832752E+00 ( 13.151eV) - 0.4635547E+00 ( 12.614eV) - 0.4617431E+00 ( 12.565eV) - 0.4558351E+00 ( 12.404eV) - 0.4418045E+00 ( 12.022eV) - 0.4348930E+00 ( 11.834eV) - 0.4312203E+00 ( 11.734eV) - 0.4056157E+00 ( 11.037eV) - 0.4047454E+00 ( 11.014eV) - 0.3877093E+00 ( 10.550eV) - 0.3520659E+00 ( 9.580eV) - 0.3415899E+00 ( 9.295eV) - 0.3355365E+00 ( 9.130eV) - 0.3302807E+00 ( 8.987eV) - 0.3092542E+00 ( 8.415eV) - 0.3019198E+00 ( 8.216eV) - 0.2979036E+00 ( 8.106eV) - 0.2837495E+00 ( 7.721eV) - 0.2718085E+00 ( 7.396eV) - 0.2521265E+00 ( 6.861eV) - 0.2330867E+00 ( 6.343eV) - 0.2111437E+00 ( 5.746eV) - 0.2011343E+00 ( 5.473eV) - 0.1748894E+00 ( 4.759eV) - 0.1713602E+00 ( 4.663eV) - 0.1691444E+00 ( 4.603eV) - 0.1299573E+00 ( 3.536eV) - -0.7407237E-01 ( -2.016eV) - -0.8186380E-01 ( -2.228eV) - -0.1377889E+00 ( -3.749eV) - -0.1466674E+00 ( -3.991eV) - -0.1586224E+00 ( -4.316eV) - -0.1835929E+00 ( -4.996eV) - -0.1853187E+00 ( -5.043eV) - -0.2340768E+00 ( -6.370eV) - -0.2508375E+00 ( -6.826eV) - -0.2868730E+00 ( -7.806eV) - -0.2993235E+00 ( -8.145eV) - -0.4042829E+00 ( -11.001eV) - - Total PSPW energy : -0.2089103158E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224007E+00 - main loop : 0.764506E+01 - epilogue : 0.403850E-01 - total : 0.790946E+01 - cputime/step: 0.152901E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.642917E-01 0.128583E-02 - dot products : 0.134705E+01 0.269410E-01 - geodesic : 0.137563E+01 0.275127E-01 - ffm_dgemm : 0.268412E+00 0.536825E-02 - fmf_dgemm : 0.106172E+01 0.212344E-01 - m_diagonalize : 0.245991E-01 0.491982E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177181E+00 0.354362E-02 - local pseudopotentials : 0.963926E-03 0.192785E-04 - non-local pseudopotentials : 0.175078E+01 0.350156E-01 - hartree potentials : 0.622964E-02 0.124593E-03 - ion-ion interaction : 0.886042E+00 0.177208E-01 - structure factors : 0.621655E-01 0.124331E-02 - phase factors : 0.629425E-04 0.125885E-05 - masking and packing : 0.271856E+00 0.543712E-02 - queue fft : 0.237911E+01 0.475822E-01 - queue fft (serial) : 0.128562E+01 0.257124E-01 - queue fft (message passing): 0.908586E+00 0.181717E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:25:56 2011 <<< -warning: line search wanted E= -208.919782 found E= -208.907040 Giving up search, set alpha= 0.01 - - -------- - Step 181 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14288444 5.14245241 3.38773957 - 2 Si 14.0000 3.98183921 6.25663738 6.97909111 - 3 Si 14.0000 1.04489951 10.10185596 4.23522783 - 4 Si 14.0000 4.07982414 1.29723384 6.13160285 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69202716 8.26036431 8.84433707 - 7 Mg 12.0000 4.43269649 3.13872548 1.52249361 - 8 O 8.0000 0.43937370 8.51950334 1.80690181 - 9 O 8.0000 4.68534995 2.87958646 8.55992887 - 10 O 8.0000 3.43915582 7.02768708 4.01198898 - 11 O 8.0000 1.68556783 4.37140272 6.35484170 - 12 O 8.0000 1.57094607 4.62681193 0.57055658 - 13 O 8.0000 3.55377758 6.77227787 9.79627410 - 14 O 8.0000 1.74564325 1.48355163 2.50315903 - 15 O 8.0000 3.37908040 9.91553817 7.86367164 - 16 O 8.0000 4.40504326 10.78858332 3.80210303 - 17 O 8.0000 0.71968040 0.61050648 6.56472765 - 18 O 8.0000 -0.01095776 7.71071990 5.77113987 - 19 O 8.0000 5.13568141 3.68836989 4.59569081 - 20 H 1.0000 4.72425055 7.45801212 2.46772937 - 21 H 1.0000 0.40047310 3.94107768 7.89910130 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:25:56 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562603 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:25:59 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089144646E+03 -0.25010E-06 0.36788E-04 - 20 -0.2089144650E+03 -0.29256E-08 0.11728E-07 - 30 -0.2089144650E+03 -0.83730E-09 0.52342E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:26:07 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089144650E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2246683302E+02 ( 0.46806E+00/electron) - hartree energy : 0.4525261639E+02 ( 0.94276E+00/electron) - exc-corr energy : -0.5270903565E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015756314E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488219050E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445628241E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4141495313E+01 ( -0.86281E-01/electron) - V_Coul (planewave) : 0.9050523278E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815598541E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490354426E+00 - - orbital energies: - 0.6077362E+00 ( 16.537eV) - 0.5942790E+00 ( 16.171eV) - 0.5825517E+00 ( 15.852eV) - 0.5540635E+00 ( 15.077eV) - 0.5474960E+00 ( 14.898eV) - 0.5289321E+00 ( 14.393eV) - 0.5216571E+00 ( 14.195eV) - 0.5140952E+00 ( 13.989eV) - 0.4893810E+00 ( 13.317eV) - 0.4832629E+00 ( 13.150eV) - 0.4635904E+00 ( 12.615eV) - 0.4616386E+00 ( 12.562eV) - 0.4557168E+00 ( 12.401eV) - 0.4417545E+00 ( 12.021eV) - 0.4347469E+00 ( 11.830eV) - 0.4311711E+00 ( 11.733eV) - 0.4057349E+00 ( 11.041eV) - 0.4047819E+00 ( 11.015eV) - 0.3876935E+00 ( 10.550eV) - 0.3519954E+00 ( 9.578eV) - 0.3415386E+00 ( 9.294eV) - 0.3354126E+00 ( 9.127eV) - 0.3302739E+00 ( 8.987eV) - 0.3092425E+00 ( 8.415eV) - 0.3018690E+00 ( 8.214eV) - 0.2978792E+00 ( 8.106eV) - 0.2836821E+00 ( 7.719eV) - 0.2717891E+00 ( 7.396eV) - 0.2521209E+00 ( 6.861eV) - 0.2330650E+00 ( 6.342eV) - 0.2111206E+00 ( 5.745eV) - 0.2011656E+00 ( 5.474eV) - 0.1747254E+00 ( 4.755eV) - 0.1714148E+00 ( 4.664eV) - 0.1691401E+00 ( 4.603eV) - 0.1298993E+00 ( 3.535eV) - -0.7405452E-01 ( -2.015eV) - -0.8195347E-01 ( -2.230eV) - -0.1377582E+00 ( -3.749eV) - -0.1465537E+00 ( -3.988eV) - -0.1585942E+00 ( -4.316eV) - -0.1835904E+00 ( -4.996eV) - -0.1853335E+00 ( -5.043eV) - -0.2340750E+00 ( -6.370eV) - -0.2508679E+00 ( -6.827eV) - -0.2868378E+00 ( -7.805eV) - -0.2993375E+00 ( -8.145eV) - -0.4042448E+00 ( -11.000eV) - - Total PSPW energy : -0.2089144650E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00036 0.00348 0.00193 ) - 2 Si ( 0.00036 -0.00348 -0.00193 ) - 3 Si ( 0.00377 -0.00122 -0.00600 ) - 4 Si ( -0.00377 0.00122 0.00600 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00158 0.00222 -0.00141 ) - 7 Mg ( 0.00158 -0.00222 0.00141 ) - 8 O ( 0.01453 0.00477 -0.01253 ) - 9 O ( -0.01453 -0.00477 0.01253 ) - 10 O ( 0.00890 0.01554 0.02633 ) - 11 O ( -0.00890 -0.01554 -0.02633 ) - 12 O ( -0.00842 0.00182 0.02581 ) - 13 O ( 0.00842 -0.00182 -0.02581 ) - 14 O ( -0.01201 -0.00453 0.00394 ) - 15 O ( 0.01201 0.00453 -0.00394 ) - 16 O ( -0.01733 0.00747 0.01819 ) - 17 O ( 0.01733 -0.00747 -0.01819 ) - 18 O ( -0.00495 -0.00500 0.00864 ) - 19 O ( 0.00495 0.00500 -0.00864 ) - 20 H ( 0.00306 0.00059 0.00019 ) - 21 H ( -0.00306 -0.00059 -0.00019 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.802893E-01 - |F|/nion = 0.382330E-02 - max|Fatom|= 0.318412E-01 ( 1.637eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03508 0.01733 -0.01363 ) - ( 0.02698 0.03083 -0.00532 ) - ( -0.01543 -0.00333 0.00443 ) - =================================================== - |S| = 0.60758E-01 - pressure = 0.234E-01 au - = 0.690E+01 Mbar - = 0.690E+03 GPa - = 0.681E+07 atm - - - dE/da = 0.03223 - dE/db = 0.03042 - dE/dc = 0.00591 - dE/dalpha = 0.05994 - dE/dbeta = 0.12701 - dE/dgamma = -0.19539 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307134E+01 - main loop : 0.126375E+02 - epilogue : 0.398822E-01 - total : 0.157487E+02 - cputime/step: 0.238443E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.957978E-01 0.180751E-02 - dot products : 0.163249E+01 0.308018E-01 - geodesic : 0.145709E+01 0.274922E-01 - ffm_dgemm : 0.292345E+00 0.551594E-02 - fmf_dgemm : 0.113075E+01 0.213350E-01 - m_diagonalize : 0.277684E-01 0.523932E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188357E+00 0.355390E-02 - local pseudopotentials : 0.554276E-02 0.104580E-03 - non-local pseudopotentials : 0.213275E+01 0.402407E-01 - hartree potentials : 0.716352E-02 0.135161E-03 - ion-ion interaction : 0.182947E+01 0.345182E-01 - structure factors : 0.807579E-01 0.152373E-02 - phase factors : 0.526905E-04 0.994160E-06 - masking and packing : 0.301714E+00 0.569272E-02 - queue fft : 0.251712E+01 0.474928E-01 - queue fft (serial) : 0.137875E+01 0.260142E-01 - queue fft (message passing): 0.942116E+00 0.177758E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:26:12 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 181 -208.91446499 4.6D-03 0.25989 0.08937 0.00007 0.00025 12932.2 - ok ok - - Forcing step in negative mode 1 eval=-1.4D+03 grad=-2.5D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.3D+01 grad=-1.6D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-9.7D+00 grad= 3.3D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-6.2D+00 grad= 3.1D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-6.3D-01 grad=-1.4D-02 step= 2.1D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:26:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991368787089 48.00000000000000 8.6312129106147495E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.299 0.631 > - a2=< -0.243 11.240 0.112 > - a3=< -1.262 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.243 c= 9.716 - alpha= 86.584 beta= 92.151 gamma= 93.751 - omega= 725.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562593 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:26:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089065961E+03 -0.30861E-03 0.63255E-01 - 20 -0.2089071446E+03 -0.36605E-05 0.15108E-04 - 30 -0.2089071515E+03 -0.63957E-07 0.16159E-06 - 40 -0.2089071517E+03 -0.12031E-08 0.26557E-08 - 50 -0.2089071517E+03 -0.79902E-09 0.38277E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:26:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089071517E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2243627132E+02 ( 0.46742E+00/electron) - hartree energy : 0.4526531658E+02 ( 0.94303E+00/electron) - exc-corr energy : -0.5272801430E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2015303262E+03 ( -0.95967E+01/ion) - - kinetic (planewave) : 0.1489214670E+03 ( 0.31025E+01/electron) - V_local (planewave) : -0.1446722499E+03 ( -0.30140E+01/electron) - V_nl (planewave) : -0.4163344809E+01 ( -0.86736E-01/electron) - V_Coul (planewave) : 0.9053063316E+02 ( 0.18861E+01/electron) - V_xc. (planewave) : -0.6818023413E+02 ( -0.14204E+01/electron) - Virial Coefficient : -0.8493415907E+00 - - orbital energies: - 0.6077203E+00 ( 16.537eV) - 0.5943128E+00 ( 16.172eV) - 0.5841354E+00 ( 15.895eV) - 0.5540026E+00 ( 15.075eV) - 0.5466762E+00 ( 14.876eV) - 0.5297716E+00 ( 14.416eV) - 0.5268363E+00 ( 14.336eV) - 0.5180558E+00 ( 14.097eV) - 0.4878273E+00 ( 13.275eV) - 0.4823151E+00 ( 13.125eV) - 0.4639394E+00 ( 12.625eV) - 0.4615013E+00 ( 12.558eV) - 0.4590206E+00 ( 12.491eV) - 0.4375221E+00 ( 11.906eV) - 0.4346029E+00 ( 11.826eV) - 0.4289867E+00 ( 11.673eV) - 0.4040476E+00 ( 10.995eV) - 0.4037141E+00 ( 10.986eV) - 0.3872482E+00 ( 10.538eV) - 0.3502821E+00 ( 9.532eV) - 0.3421649E+00 ( 9.311eV) - 0.3333890E+00 ( 9.072eV) - 0.3291943E+00 ( 8.958eV) - 0.3099905E+00 ( 8.435eV) - 0.3016224E+00 ( 8.208eV) - 0.2995409E+00 ( 8.151eV) - 0.2821042E+00 ( 7.677eV) - 0.2704511E+00 ( 7.359eV) - 0.2514157E+00 ( 6.841eV) - 0.2326828E+00 ( 6.332eV) - 0.2115974E+00 ( 5.758eV) - 0.2009188E+00 ( 5.467eV) - 0.1742891E+00 ( 4.743eV) - 0.1715924E+00 ( 4.669eV) - 0.1687447E+00 ( 4.592eV) - 0.1261249E+00 ( 3.432eV) - -0.7459049E-01 ( -2.030eV) - -0.7717359E-01 ( -2.100eV) - -0.1389216E+00 ( -3.780eV) - -0.1495484E+00 ( -4.069eV) - -0.1592196E+00 ( -4.333eV) - -0.1842803E+00 ( -5.015eV) - -0.1861841E+00 ( -5.066eV) - -0.2358693E+00 ( -6.418eV) - -0.2510405E+00 ( -6.831eV) - -0.2871583E+00 ( -7.814eV) - -0.3003559E+00 ( -8.173eV) - -0.4058638E+00 ( -11.044eV) - - Total PSPW energy : -0.2089071517E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308000E+01 - main loop : 0.142907E+02 - epilogue : 0.399790E-01 - total : 0.174107E+02 - cputime/step: 0.152028E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118204E+00 0.125749E-02 - dot products : 0.255813E+01 0.272141E-01 - geodesic : 0.273443E+01 0.290897E-01 - ffm_dgemm : 0.525954E+00 0.559526E-02 - fmf_dgemm : 0.209307E+01 0.222668E-01 - m_diagonalize : 0.483096E-01 0.513932E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333327E+00 0.354604E-02 - local pseudopotentials : 0.603914E-03 0.642462E-05 - non-local pseudopotentials : 0.327331E+01 0.348224E-01 - hartree potentials : 0.122023E-01 0.129811E-03 - ion-ion interaction : 0.147651E+01 0.157076E-01 - structure factors : 0.107437E+00 0.114295E-02 - phase factors : 0.500679E-04 0.532637E-06 - masking and packing : 0.498577E+00 0.530401E-02 - queue fft : 0.448968E+01 0.477626E-01 - queue fft (serial) : 0.243394E+01 0.258930E-01 - queue fft (message passing): 0.170848E+01 0.181753E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:26:30 2011 <<< - Line search: - step= 0.50 grad=-1.6D-02 hess= 6.1D-02 energy= -208.907152 mode=bracket - new step= 0.13 predicted energy= -208.915488 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:26:30 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.589 beta= 92.175 gamma= 93.731 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562598 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:26:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089070811E+03 -0.16897E-03 0.34689E-01 - 20 -0.2089073817E+03 -0.20384E-05 0.82705E-05 - 30 -0.2089073856E+03 -0.35701E-07 0.90387E-07 - 40 -0.2089073857E+03 -0.69853E-09 0.15417E-08 - 50 -0.2089073857E+03 -0.47825E-09 0.22794E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:26:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089073857E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246002927E+02 ( 0.46792E+00/electron) - hartree energy : 0.4524732995E+02 ( 0.94265E+00/electron) - exc-corr energy : -0.5271289021E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015680511E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488317899E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445669185E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4138645778E+01 ( -0.86222E-01/electron) - V_Coul (planewave) : 0.9049465990E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6816085631E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490911835E+00 - - orbital energies: - 0.6076600E+00 ( 16.535eV) - 0.5942574E+00 ( 16.171eV) - 0.5828728E+00 ( 15.861eV) - 0.5539397E+00 ( 15.074eV) - 0.5470927E+00 ( 14.887eV) - 0.5291535E+00 ( 14.399eV) - 0.5226811E+00 ( 14.223eV) - 0.5155754E+00 ( 14.030eV) - 0.4890959E+00 ( 13.309eV) - 0.4833062E+00 ( 13.152eV) - 0.4636253E+00 ( 12.616eV) - 0.4617452E+00 ( 12.565eV) - 0.4567550E+00 ( 12.429eV) - 0.4406460E+00 ( 11.991eV) - 0.4348741E+00 ( 11.834eV) - 0.4305768E+00 ( 11.717eV) - 0.4053704E+00 ( 11.031eV) - 0.4045509E+00 ( 11.008eV) - 0.3876530E+00 ( 10.549eV) - 0.3515770E+00 ( 9.567eV) - 0.3415802E+00 ( 9.295eV) - 0.3349838E+00 ( 9.115eV) - 0.3300317E+00 ( 8.981eV) - 0.3093003E+00 ( 8.417eV) - 0.3018016E+00 ( 8.213eV) - 0.2984001E+00 ( 8.120eV) - 0.2833854E+00 ( 7.711eV) - 0.2714573E+00 ( 7.387eV) - 0.2519160E+00 ( 6.855eV) - 0.2330696E+00 ( 6.342eV) - 0.2112140E+00 ( 5.747eV) - 0.2010275E+00 ( 5.470eV) - 0.1747165E+00 ( 4.754eV) - 0.1714052E+00 ( 4.664eV) - 0.1690790E+00 ( 4.601eV) - 0.1289961E+00 ( 3.510eV) - -0.7429072E-01 ( -2.022eV) - -0.8078063E-01 ( -2.198eV) - -0.1381084E+00 ( -3.758eV) - -0.1473878E+00 ( -4.011eV) - -0.1587748E+00 ( -4.321eV) - -0.1837915E+00 ( -5.001eV) - -0.1855858E+00 ( -5.050eV) - -0.2345798E+00 ( -6.383eV) - -0.2508933E+00 ( -6.827eV) - -0.2869247E+00 ( -7.808eV) - -0.2995742E+00 ( -8.152eV) - -0.4046665E+00 ( -11.012eV) - - Total PSPW energy : -0.2089073857E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306987E+01 - main loop : 0.143961E+02 - epilogue : 0.401521E-01 - total : 0.175061E+02 - cputime/step: 0.151538E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118725E+00 0.124974E-02 - dot products : 0.257525E+01 0.271078E-01 - geodesic : 0.275228E+01 0.289714E-01 - ffm_dgemm : 0.525428E+00 0.553082E-02 - fmf_dgemm : 0.209954E+01 0.221004E-01 - m_diagonalize : 0.484788E-01 0.510304E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337000E+00 0.354737E-02 - local pseudopotentials : 0.908136E-03 0.955933E-05 - non-local pseudopotentials : 0.330151E+01 0.347528E-01 - hartree potentials : 0.122910E-01 0.129378E-03 - ion-ion interaction : 0.147594E+01 0.155362E-01 - structure factors : 0.108014E+00 0.113699E-02 - phase factors : 0.500679E-04 0.527031E-06 - masking and packing : 0.504605E+00 0.531163E-02 - queue fft : 0.453811E+01 0.477696E-01 - queue fft (serial) : 0.246058E+01 0.259009E-01 - queue fft (message passing): 0.172817E+01 0.181913E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:26:47 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:26:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.181 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562602 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:26:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089105244E+03 -0.13066E-04 0.23959E-02 - 20 -0.2089105475E+03 -0.15580E-06 0.63799E-06 - 30 -0.2089105478E+03 -0.28731E-08 0.71498E-08 - 40 -0.2089105478E+03 -0.94862E-09 0.44411E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:27:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089105478E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246573509E+02 ( 0.46804E+00/electron) - hartree energy : 0.4524933468E+02 ( 0.94269E+00/electron) - exc-corr energy : -0.5270958513E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015740136E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488186850E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445574506E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4137518150E+01 ( -0.86198E-01/electron) - V_Coul (planewave) : 0.9049866935E+02 ( 0.18854E+01/electron) - V_xc. (planewave) : -0.6815665054E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490395538E+00 - - orbital energies: - 0.6078682E+00 ( 16.541eV) - 0.5942488E+00 ( 16.170eV) - 0.5826581E+00 ( 15.855eV) - 0.5540039E+00 ( 15.075eV) - 0.5473234E+00 ( 14.894eV) - 0.5290574E+00 ( 14.396eV) - 0.5218784E+00 ( 14.201eV) - 0.5145697E+00 ( 14.002eV) - 0.4893394E+00 ( 13.316eV) - 0.4831629E+00 ( 13.148eV) - 0.4635912E+00 ( 12.615eV) - 0.4616958E+00 ( 12.563eV) - 0.4559511E+00 ( 12.407eV) - 0.4415000E+00 ( 12.014eV) - 0.4348587E+00 ( 11.833eV) - 0.4310786E+00 ( 11.730eV) - 0.4055702E+00 ( 11.036eV) - 0.4047003E+00 ( 11.013eV) - 0.3877024E+00 ( 10.550eV) - 0.3519314E+00 ( 9.577eV) - 0.3415389E+00 ( 9.294eV) - 0.3354117E+00 ( 9.127eV) - 0.3302180E+00 ( 8.986eV) - 0.3092359E+00 ( 8.415eV) - 0.3018686E+00 ( 8.214eV) - 0.2980145E+00 ( 8.109eV) - 0.2836520E+00 ( 7.719eV) - 0.2717109E+00 ( 7.394eV) - 0.2520811E+00 ( 6.860eV) - 0.2330652E+00 ( 6.342eV) - 0.2111178E+00 ( 5.745eV) - 0.2011295E+00 ( 5.473eV) - 0.1748144E+00 ( 4.757eV) - 0.1713748E+00 ( 4.663eV) - 0.1691058E+00 ( 4.602eV) - 0.1297064E+00 ( 3.530eV) - -0.7414177E-01 ( -2.018eV) - -0.8167602E-01 ( -2.223eV) - -0.1378480E+00 ( -3.751eV) - -0.1467791E+00 ( -3.994eV) - -0.1586385E+00 ( -4.317eV) - -0.1836677E+00 ( -4.998eV) - -0.1854139E+00 ( -5.045eV) - -0.2342123E+00 ( -6.373eV) - -0.2508765E+00 ( -6.827eV) - -0.2868558E+00 ( -7.806eV) - -0.2993958E+00 ( -8.147eV) - -0.4043625E+00 ( -11.003eV) - - Total PSPW energy : -0.2089105478E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307200E+01 - main loop : 0.115626E+02 - epilogue : 0.400240E-01 - total : 0.146746E+02 - cputime/step: 0.150163E+00 ( 77 evalulations, 33 linesearches) - - -Time spent doing total step - FFTs : 0.971527E-01 0.126172E-02 - dot products : 0.208470E+01 0.270740E-01 - geodesic : 0.219757E+01 0.285398E-01 - ffm_dgemm : 0.421545E+00 0.547461E-02 - fmf_dgemm : 0.167061E+01 0.216962E-01 - m_diagonalize : 0.394704E-01 0.512603E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272868E+00 0.354375E-02 - local pseudopotentials : 0.641108E-03 0.832607E-05 - non-local pseudopotentials : 0.264792E+01 0.343886E-01 - hartree potentials : 0.961471E-02 0.124866E-03 - ion-ion interaction : 0.118130E+01 0.153415E-01 - structure factors : 0.869024E-01 0.112860E-02 - phase factors : 0.529289E-04 0.687389E-06 - masking and packing : 0.411733E+00 0.534718E-02 - queue fft : 0.365738E+01 0.474985E-01 - queue fft (serial) : 0.197859E+01 0.256960E-01 - queue fft (message passing): 0.139486E+01 0.181151E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:27:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:27:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562604 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:27:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089187735E+03 -0.66627E-05 0.10856E-02 - 20 -0.2089187853E+03 -0.74589E-07 0.34228E-06 - 30 -0.2089187854E+03 -0.13401E-08 0.32449E-08 - 40 -0.2089187854E+03 -0.90553E-09 0.38742E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:27:15 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089187854E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246815657E+02 ( 0.46809E+00/electron) - hartree energy : 0.4525680061E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5270875418E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015770635E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488267214E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445710976E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4145392091E+01 ( -0.86362E-01/electron) - V_Coul (planewave) : 0.9051360122E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815567634E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490314350E+00 - - orbital energies: - 0.6075652E+00 ( 16.533eV) - 0.5941673E+00 ( 16.168eV) - 0.5825790E+00 ( 15.853eV) - 0.5539847E+00 ( 15.075eV) - 0.5474486E+00 ( 14.897eV) - 0.5284823E+00 ( 14.381eV) - 0.5212795E+00 ( 14.185eV) - 0.5138034E+00 ( 13.981eV) - 0.4896194E+00 ( 13.323eV) - 0.4834293E+00 ( 13.155eV) - 0.4635873E+00 ( 12.615eV) - 0.4616225E+00 ( 12.561eV) - 0.4556259E+00 ( 12.398eV) - 0.4421569E+00 ( 12.032eV) - 0.4347653E+00 ( 11.831eV) - 0.4313776E+00 ( 11.738eV) - 0.4058419E+00 ( 11.044eV) - 0.4048517E+00 ( 11.017eV) - 0.3877202E+00 ( 10.550eV) - 0.3522124E+00 ( 9.584eV) - 0.3414863E+00 ( 9.292eV) - 0.3355422E+00 ( 9.131eV) - 0.3303278E+00 ( 8.989eV) - 0.3091363E+00 ( 8.412eV) - 0.3018059E+00 ( 8.213eV) - 0.2976114E+00 ( 8.098eV) - 0.2837408E+00 ( 7.721eV) - 0.2718220E+00 ( 7.397eV) - 0.2521232E+00 ( 6.861eV) - 0.2331547E+00 ( 6.345eV) - 0.2110723E+00 ( 5.744eV) - 0.2011179E+00 ( 5.473eV) - 0.1747555E+00 ( 4.755eV) - 0.1714294E+00 ( 4.665eV) - 0.1691302E+00 ( 4.602eV) - 0.1301137E+00 ( 3.541eV) - -0.7393601E-01 ( -2.012eV) - -0.8217088E-01 ( -2.236eV) - -0.1376026E+00 ( -3.744eV) - -0.1463158E+00 ( -3.981eV) - -0.1584953E+00 ( -4.313eV) - -0.1835794E+00 ( -4.995eV) - -0.1852729E+00 ( -5.042eV) - -0.2339202E+00 ( -6.365eV) - -0.2508659E+00 ( -6.826eV) - -0.2867832E+00 ( -7.804eV) - -0.2992958E+00 ( -8.144eV) - -0.4041743E+00 ( -10.998eV) - - Total PSPW energy : -0.2089187854E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306594E+01 - main loop : 0.106888E+02 - epilogue : 0.402510E-01 - total : 0.137950E+02 - cputime/step: 0.152697E+00 ( 70 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.902519E-01 0.128931E-02 - dot products : 0.191720E+01 0.273886E-01 - geodesic : 0.203326E+01 0.290466E-01 - ffm_dgemm : 0.397679E+00 0.568112E-02 - fmf_dgemm : 0.154881E+01 0.221258E-01 - m_diagonalize : 0.374064E-01 0.534378E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.248461E+00 0.354945E-02 - local pseudopotentials : 0.620127E-03 0.885895E-05 - non-local pseudopotentials : 0.239570E+01 0.342243E-01 - hartree potentials : 0.937939E-02 0.133991E-03 - ion-ion interaction : 0.118056E+01 0.168651E-01 - structure factors : 0.837188E-01 0.119598E-02 - phase factors : 0.479221E-04 0.684602E-06 - masking and packing : 0.375636E+00 0.536623E-02 - queue fft : 0.334122E+01 0.477317E-01 - queue fft (serial) : 0.179902E+01 0.257003E-01 - queue fft (message passing): 0.127874E+01 0.182677E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:27:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:27:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.592 beta= 92.189 gamma= 93.719 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562607 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:27:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089176866E+03 -0.51898E-05 0.10714E-02 - 20 -0.2089176958E+03 -0.63584E-07 0.25637E-06 - 30 -0.2089176959E+03 -0.11530E-08 0.28340E-08 - 40 -0.2089176959E+03 -0.80519E-09 0.34411E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:27:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089176959E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2247243532E+02 ( 0.46818E+00/electron) - hartree energy : 0.4525690857E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5270602606E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2015793691E+03 ( -0.95990E+01/ion) - - kinetic (planewave) : 0.1488107660E+03 ( 0.31002E+01/electron) - V_local (planewave) : -0.1445602602E+03 ( -0.30117E+01/electron) - V_nl (planewave) : -0.4139715217E+01 ( -0.86244E-01/electron) - V_Coul (planewave) : 0.9051381714E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815217246E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489864953E+00 - - orbital energies: - 0.6076449E+00 ( 16.535eV) - 0.5941091E+00 ( 16.167eV) - 0.5824040E+00 ( 15.848eV) - 0.5539741E+00 ( 15.075eV) - 0.5475817E+00 ( 14.901eV) - 0.5283466E+00 ( 14.377eV) - 0.5208474E+00 ( 14.173eV) - 0.5130603E+00 ( 13.961eV) - 0.4899566E+00 ( 13.333eV) - 0.4836647E+00 ( 13.161eV) - 0.4635618E+00 ( 12.614eV) - 0.4616145E+00 ( 12.561eV) - 0.4551827E+00 ( 12.386eV) - 0.4428085E+00 ( 12.050eV) - 0.4347857E+00 ( 11.831eV) - 0.4317441E+00 ( 11.748eV) - 0.4060242E+00 ( 11.049eV) - 0.4049309E+00 ( 11.019eV) - 0.3877418E+00 ( 10.551eV) - 0.3524935E+00 ( 9.592eV) - 0.3414602E+00 ( 9.292eV) - 0.3358327E+00 ( 9.139eV) - 0.3304146E+00 ( 8.991eV) - 0.3091229E+00 ( 8.412eV) - 0.3018290E+00 ( 8.213eV) - 0.2973193E+00 ( 8.091eV) - 0.2838875E+00 ( 7.725eV) - 0.2720226E+00 ( 7.402eV) - 0.2522112E+00 ( 6.863eV) - 0.2332099E+00 ( 6.346eV) - 0.2109884E+00 ( 5.741eV) - 0.2011873E+00 ( 5.475eV) - 0.1748547E+00 ( 4.758eV) - 0.1714063E+00 ( 4.664eV) - 0.1691772E+00 ( 4.604eV) - 0.1305647E+00 ( 3.553eV) - -0.7388336E-01 ( -2.010eV) - -0.8280322E-01 ( -2.253eV) - -0.1374594E+00 ( -3.740eV) - -0.1459363E+00 ( -3.971eV) - -0.1584386E+00 ( -4.311eV) - -0.1835138E+00 ( -4.994eV) - -0.1851788E+00 ( -5.039eV) - -0.2337118E+00 ( -6.360eV) - -0.2508679E+00 ( -6.827eV) - -0.2867620E+00 ( -7.803eV) - -0.2992065E+00 ( -8.142eV) - -0.4039863E+00 ( -10.993eV) - - Total PSPW energy : -0.2089176959E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306760E+01 - main loop : 0.107933E+02 - epilogue : 0.398009E-01 - total : 0.139007E+02 - cputime/step: 0.152018E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.911303E-01 0.128352E-02 - dot products : 0.193870E+01 0.273056E-01 - geodesic : 0.204551E+01 0.288100E-01 - ffm_dgemm : 0.397337E+00 0.559630E-02 - fmf_dgemm : 0.155536E+01 0.219065E-01 - m_diagonalize : 0.369618E-01 0.520589E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251885E+00 0.354768E-02 - local pseudopotentials : 0.615120E-03 0.866366E-05 - non-local pseudopotentials : 0.242466E+01 0.341501E-01 - hartree potentials : 0.944591E-02 0.133041E-03 - ion-ion interaction : 0.118072E+01 0.166299E-01 - structure factors : 0.841050E-01 0.118458E-02 - phase factors : 0.481606E-04 0.678318E-06 - masking and packing : 0.380744E+00 0.536259E-02 - queue fft : 0.338823E+01 0.477215E-01 - queue fft (serial) : 0.182463E+01 0.256990E-01 - queue fft (message passing): 0.129561E+01 0.182480E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:27:29 2011 <<< -warning: line search wanted E= -208.915488 found E= -208.907386 Flipped sign to alpha=-0.03 - - -------- - Step 182 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14258741 5.13978495 3.38699231 - 2 Si 14.0000 3.98212822 6.25948249 6.97988967 - 3 Si 14.0000 1.04430841 10.10225125 4.23675801 - 4 Si 14.0000 4.08040722 1.29701620 6.13012397 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69142765 8.26187796 8.84523410 - 7 Mg 12.0000 4.43328798 3.13738948 1.52164788 - 8 O 8.0000 0.43893383 8.51991514 1.80920068 - 9 O 8.0000 4.68578179 2.87935231 8.55768130 - 10 O 8.0000 3.43678904 7.02712093 4.01295690 - 11 O 8.0000 1.68792659 4.37214651 6.35392508 - 12 O 8.0000 1.57136000 4.62590171 0.56749443 - 13 O 8.0000 3.55335563 6.77336574 9.79938754 - 14 O 8.0000 1.74739762 1.48318478 2.50209882 - 15 O 8.0000 3.37731801 9.91608266 7.86478315 - 16 O 8.0000 4.40818871 10.78680237 3.80162150 - 17 O 8.0000 0.71652692 0.61246508 6.56526048 - 18 O 8.0000 -0.01161672 7.71145217 5.77083079 - 19 O 8.0000 5.13633235 3.68781527 4.59605119 - 20 H 1.0000 4.72394286 7.45907086 2.46852273 - 21 H 1.0000 0.40077277 3.94019658 7.89835924 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:27:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.185 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562604 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:27:33 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089187761E+03 -0.51884E-05 0.10715E-02 - 20 -0.2089187853E+03 -0.62475E-07 0.25620E-06 - 30 -0.2089187854E+03 -0.11158E-08 0.27354E-08 - 40 -0.2089187854E+03 -0.78028E-09 0.32858E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:27:43 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089187854E+03 ( -0.99485E+01/ion) - total orbital energy: 0.2246816372E+02 ( 0.46809E+00/electron) - hartree energy : 0.4525680890E+02 ( 0.94285E+00/electron) - exc-corr energy : -0.5270875750E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015770635E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488267453E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445711174E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4145401193E+01 ( -0.86363E-01/electron) - V_Coul (planewave) : 0.9051361781E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815568080E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490314112E+00 - - orbital energies: - 0.6075642E+00 ( 16.533eV) - 0.5941678E+00 ( 16.168eV) - 0.5825790E+00 ( 15.853eV) - 0.5539843E+00 ( 15.075eV) - 0.5474487E+00 ( 14.897eV) - 0.5284827E+00 ( 14.381eV) - 0.5212797E+00 ( 14.185eV) - 0.5138040E+00 ( 13.981eV) - 0.4896193E+00 ( 13.323eV) - 0.4834290E+00 ( 13.155eV) - 0.4635874E+00 ( 12.615eV) - 0.4616225E+00 ( 12.561eV) - 0.4556265E+00 ( 12.398eV) - 0.4421568E+00 ( 12.032eV) - 0.4347650E+00 ( 11.831eV) - 0.4313773E+00 ( 11.738eV) - 0.4058419E+00 ( 11.044eV) - 0.4048521E+00 ( 11.017eV) - 0.3877205E+00 ( 10.550eV) - 0.3522127E+00 ( 9.584eV) - 0.3414861E+00 ( 9.292eV) - 0.3355422E+00 ( 9.131eV) - 0.3303276E+00 ( 8.989eV) - 0.3091363E+00 ( 8.412eV) - 0.3018057E+00 ( 8.213eV) - 0.2976122E+00 ( 8.099eV) - 0.2837411E+00 ( 7.721eV) - 0.2718221E+00 ( 7.397eV) - 0.2521230E+00 ( 6.861eV) - 0.2331551E+00 ( 6.345eV) - 0.2110726E+00 ( 5.744eV) - 0.2011189E+00 ( 5.473eV) - 0.1747554E+00 ( 4.755eV) - 0.1714293E+00 ( 4.665eV) - 0.1691297E+00 ( 4.602eV) - 0.1301134E+00 ( 3.541eV) - -0.7393619E-01 ( -2.012eV) - -0.8217001E-01 ( -2.236eV) - -0.1376022E+00 ( -3.744eV) - -0.1463162E+00 ( -3.981eV) - -0.1584955E+00 ( -4.313eV) - -0.1835794E+00 ( -4.995eV) - -0.1852724E+00 ( -5.042eV) - -0.2339209E+00 ( -6.365eV) - -0.2508652E+00 ( -6.826eV) - -0.2867823E+00 ( -7.804eV) - -0.2992960E+00 ( -8.144eV) - -0.4041743E+00 ( -10.998eV) - - Total PSPW energy : -0.2089187854E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00155 0.00433 0.00123 ) - 2 Si ( -0.00155 -0.00433 -0.00123 ) - 3 Si ( 0.00345 -0.00121 -0.00624 ) - 4 Si ( -0.00345 0.00121 0.00624 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00184 0.00183 -0.00122 ) - 7 Mg ( 0.00184 -0.00183 0.00122 ) - 8 O ( 0.01346 0.00319 -0.01379 ) - 9 O ( -0.01346 -0.00319 0.01379 ) - 10 O ( 0.00244 0.01249 0.02480 ) - 11 O ( -0.00244 -0.01249 -0.02480 ) - 12 O ( -0.01490 -0.00046 0.02683 ) - 13 O ( 0.01490 0.00046 -0.02683 ) - 14 O ( -0.01449 -0.00574 0.00461 ) - 15 O ( 0.01449 0.00574 -0.00461 ) - 16 O ( -0.01453 0.01021 0.01893 ) - 17 O ( 0.01453 -0.01021 -0.01893 ) - 18 O ( 0.00022 -0.00271 0.01033 ) - 19 O ( -0.00022 0.00271 -0.01033 ) - 20 H ( 0.00301 0.00055 0.00030 ) - 21 H ( -0.00301 -0.00055 -0.00030 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.805614E-01 - |F|/nion = 0.383626E-02 - max|Fatom|= 0.306933E-01 ( 1.578eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03231 0.01626 -0.01341 ) - ( 0.02533 0.03121 -0.00525 ) - ( -0.01523 -0.00338 0.00535 ) - =================================================== - |S| = 0.58334E-01 - pressure = 0.230E-01 au - = 0.675E+01 Mbar - = 0.675E+03 GPa - = 0.666E+07 atm - - - dE/da = 0.02956 - dE/db = 0.03081 - dE/dc = 0.00680 - dE/dalpha = 0.05946 - dE/dbeta = 0.12379 - dE/dgamma = -0.18346 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307678E+01 - main loop : 0.154082E+02 - epilogue : 0.398791E-01 - total : 0.185248E+02 - cputime/step: 0.217016E+00 ( 71 evalulations, 31 linesearches) - - -Time spent doing total step - FFTs : 0.118869E+00 0.167421E-02 - dot products : 0.215137E+01 0.303009E-01 - geodesic : 0.205572E+01 0.289539E-01 - ffm_dgemm : 0.396577E+00 0.558559E-02 - fmf_dgemm : 0.155457E+01 0.218954E-01 - m_diagonalize : 0.368474E-01 0.518977E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.252002E+00 0.354933E-02 - local pseudopotentials : 0.534821E-02 0.753268E-04 - non-local pseudopotentials : 0.273754E+01 0.385569E-01 - hartree potentials : 0.946569E-02 0.133320E-03 - ion-ion interaction : 0.212633E+01 0.299483E-01 - structure factors : 0.100732E+00 0.141877E-02 - phase factors : 0.491142E-04 0.691750E-06 - masking and packing : 0.397447E+00 0.559785E-02 - queue fft : 0.339543E+01 0.478230E-01 - queue fft (serial) : 0.182762E+01 0.257411E-01 - queue fft (message passing): 0.129999E+01 0.183097E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:27:48 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 182 -208.91878542 -4.3D-03 0.27689 0.09017 0.00015 0.00044 13028.1 - ok ok - - Forcing step in negative mode 1 eval=-2.4D+03 grad=-1.6D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.3D+01 grad=-1.3D-02 step= 9.0D-03 - Forcing step in negative mode 3 eval=-1.1D+01 grad= 2.9D-02 step=-9.0D-03 - Forcing step in negative mode 4 eval=-6.2D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 5 eval=-6.4D-01 grad=-7.4D-03 step= 1.2D-02 - Restricting large step in mode 6 eval= 8.5D-02 step=-4.6D+00 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.40 - Restricting overall step due to uphill motion. alpha= 0.36 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:27:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996065947336 48.00000000000000 3.9340526640785356E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.629 -0.300 0.632 > - a2=< -0.244 11.239 0.113 > - a3=< -1.262 0.456 9.641 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.644 > - lattice: a= 6.666 b= 11.242 c= 9.734 - alpha= 86.587 beta= 92.128 gamma= 93.769 - omega= 726.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62534018 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:27:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2087744527E+03 -0.10499E-01 0.20166E+01 - - 10 steepest descent iterations performed - 20 -0.2087931836E+03 -0.95740E-04 0.50643E-03 - 30 -0.2087933701E+03 -0.17592E-05 0.64304E-05 - 40 -0.2087933746E+03 -0.44778E-07 0.12145E-06 - 50 -0.2087933747E+03 -0.10273E-08 0.25446E-08 - 60 -0.2087933747E+03 -0.75445E-09 0.43114E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:28:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2087933747E+03 ( -0.99425E+01/ion) - total orbital energy: 0.2208217970E+02 ( 0.46005E+00/electron) - hartree energy : 0.4584449537E+02 ( 0.95509E+00/electron) - exc-corr energy : -0.5277785083E+02 ( -0.10995E+01/electron) - ion-ion energy : -0.2004963220E+03 ( -0.95474E+01/ion) - - kinetic (planewave) : 0.1492823134E+03 ( 0.31100E+01/electron) - V_local (planewave) : -0.1464904905E+03 ( -0.30519E+01/electron) - V_nl (planewave) : -0.4155520197E+01 ( -0.86573E-01/electron) - V_Coul (planewave) : 0.9168899075E+02 ( 0.19102E+01/electron) - V_xc. (planewave) : -0.6824311381E+02 ( -0.14217E+01/electron) - Virial Coefficient : -0.8520777231E+00 - - orbital energies: - 0.6223785E+00 ( 16.936eV) - 0.5948741E+00 ( 16.187eV) - 0.5862280E+00 ( 15.952eV) - 0.5657681E+00 ( 15.395eV) - 0.5515795E+00 ( 15.009eV) - 0.5361165E+00 ( 14.589eV) - 0.5276128E+00 ( 14.357eV) - 0.5240250E+00 ( 14.260eV) - 0.4903681E+00 ( 13.344eV) - 0.4782890E+00 ( 13.015eV) - 0.4685897E+00 ( 12.751eV) - 0.4537473E+00 ( 12.347eV) - 0.4515461E+00 ( 12.287eV) - 0.4356254E+00 ( 11.854eV) - 0.4243189E+00 ( 11.546eV) - 0.4197486E+00 ( 11.422eV) - 0.3918552E+00 ( 10.663eV) - 0.3895344E+00 ( 10.600eV) - 0.3777385E+00 ( 10.279eV) - 0.3461785E+00 ( 9.420eV) - 0.3445064E+00 ( 9.375eV) - 0.3362900E+00 ( 9.151eV) - 0.3202348E+00 ( 8.714eV) - 0.3169771E+00 ( 8.625eV) - 0.2961985E+00 ( 8.060eV) - 0.2860320E+00 ( 7.783eV) - 0.2681239E+00 ( 7.296eV) - 0.2657341E+00 ( 7.231eV) - 0.2471701E+00 ( 6.726eV) - 0.2250746E+00 ( 6.125eV) - 0.2087773E+00 ( 5.681eV) - 0.2064217E+00 ( 5.617eV) - 0.1734659E+00 ( 4.720eV) - 0.1693436E+00 ( 4.608eV) - 0.1610973E+00 ( 4.384eV) - 0.1023912E+00 ( 2.786eV) - -0.5846525E-01 ( -1.591eV) - -0.7552091E-01 ( -2.055eV) - -0.1485078E+00 ( -4.041eV) - -0.1638243E+00 ( -4.458eV) - -0.1651813E+00 ( -4.495eV) - -0.1918544E+00 ( -5.221eV) - -0.1932472E+00 ( -5.259eV) - -0.2471831E+00 ( -6.726eV) - -0.2569195E+00 ( -6.991eV) - -0.2923877E+00 ( -7.956eV) - -0.3127881E+00 ( -8.511eV) - -0.4169915E+00 ( -11.347eV) - - Total PSPW energy : -0.2087933747E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309491E+01 - main loop : 0.183781E+02 - epilogue : 0.407171E-01 - total : 0.215138E+02 - cputime/step: 0.147025E+00 ( 125 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.155763E+00 0.124611E-02 - dot products : 0.340026E+01 0.272021E-01 - geodesic : 0.327821E+01 0.262257E-01 - ffm_dgemm : 0.792082E+00 0.633666E-02 - fmf_dgemm : 0.262721E+01 0.210177E-01 - m_diagonalize : 0.594978E-01 0.475983E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.443456E+00 0.354765E-02 - local pseudopotentials : 0.725985E-03 0.580788E-05 - non-local pseudopotentials : 0.426189E+01 0.340952E-01 - hartree potentials : 0.150084E-01 0.120068E-03 - ion-ion interaction : 0.177104E+01 0.141684E-01 - structure factors : 0.135067E+00 0.108054E-02 - phase factors : 0.550747E-04 0.440598E-06 - masking and packing : 0.662072E+00 0.529658E-02 - queue fft : 0.594929E+01 0.475943E-01 - queue fft (serial) : 0.320163E+01 0.256130E-01 - queue fft (message passing): 0.227948E+01 0.182359E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:28:09 2011 <<< - Line search: - step= 0.36 grad=-1.2D-01 hess= 1.3D+00 energy= -208.793375 mode=bracket - new step= 0.05 predicted energy= -208.921569 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:28:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991834632433 48.00000000000000 8.1653675671589099E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.627 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.721 - alpha= 86.591 beta= 92.178 gamma= 93.728 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62558956 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:28:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089028904E+03 -0.78658E-02 0.15590E+01 - - 10 steepest descent iterations performed - 20 -0.2089170913E+03 -0.72655E-04 0.36512E-03 - 30 -0.2089172291E+03 -0.11328E-05 0.46079E-05 - 40 -0.2089172316E+03 -0.20548E-07 0.61686E-07 - 50 -0.2089172317E+03 -0.34159E-09 0.12344E-08 - 60 -0.2089172317E+03 -0.25061E-09 0.11783E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:28:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089172317E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2241646591E+02 ( 0.46701E+00/electron) - hartree energy : 0.4526932455E+02 ( 0.94311E+00/electron) - exc-corr energy : -0.5271666779E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015134196E+03 ( -0.95959E+01/ion) - - kinetic (planewave) : 0.1488724851E+03 ( 0.31015E+01/electron) - V_local (planewave) : -0.1446673945E+03 ( -0.30139E+01/electron) - V_nl (planewave) : -0.4161559404E+01 ( -0.86699E-01/electron) - V_Coul (planewave) : 0.9053864910E+02 ( 0.18862E+01/electron) - V_xc. (planewave) : -0.6816571441E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8494250573E+00 - - orbital energies: - 0.6071439E+00 ( 16.521eV) - 0.5940831E+00 ( 16.166eV) - 0.5832669E+00 ( 15.872eV) - 0.5538016E+00 ( 15.070eV) - 0.5466240E+00 ( 14.875eV) - 0.5293040E+00 ( 14.403eV) - 0.5245120E+00 ( 14.273eV) - 0.5166148E+00 ( 14.058eV) - 0.4874949E+00 ( 13.266eV) - 0.4819243E+00 ( 13.114eV) - 0.4634418E+00 ( 12.611eV) - 0.4610585E+00 ( 12.546eV) - 0.4575194E+00 ( 12.450eV) - 0.4382999E+00 ( 11.927eV) - 0.4342439E+00 ( 11.816eV) - 0.4293339E+00 ( 11.683eV) - 0.4043327E+00 ( 11.003eV) - 0.4038262E+00 ( 10.989eV) - 0.3871201E+00 ( 10.534eV) - 0.3503909E+00 ( 9.535eV) - 0.3415973E+00 ( 9.295eV) - 0.3336889E+00 ( 9.080eV) - 0.3293183E+00 ( 8.961eV) - 0.3092366E+00 ( 8.415eV) - 0.3013330E+00 ( 8.200eV) - 0.2989205E+00 ( 8.134eV) - 0.2824438E+00 ( 7.686eV) - 0.2706328E+00 ( 7.364eV) - 0.2514633E+00 ( 6.843eV) - 0.2324853E+00 ( 6.326eV) - 0.2111868E+00 ( 5.747eV) - 0.2008191E+00 ( 5.465eV) - 0.1740302E+00 ( 4.736eV) - 0.1713769E+00 ( 4.663eV) - 0.1686423E+00 ( 4.589eV) - 0.1271842E+00 ( 3.461eV) - -0.7460700E-01 ( -2.030eV) - -0.7900988E-01 ( -2.150eV) - -0.1387274E+00 ( -3.775eV) - -0.1489220E+00 ( -4.052eV) - -0.1592215E+00 ( -4.333eV) - -0.1842659E+00 ( -5.014eV) - -0.1862019E+00 ( -5.067eV) - -0.2354745E+00 ( -6.408eV) - -0.2512486E+00 ( -6.837eV) - -0.2871979E+00 ( -7.815eV) - -0.3001499E+00 ( -8.168eV) - -0.4054366E+00 ( -11.033eV) - - Total PSPW energy : -0.2089172317E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309083E+01 - main loop : 0.181876E+02 - epilogue : 0.401402E-01 - total : 0.213185E+02 - cputime/step: 0.145501E+00 ( 125 evalulations, 51 linesearches) - - -Time spent doing total step - FFTs : 0.155200E+00 0.124160E-02 - dot products : 0.339532E+01 0.271626E-01 - geodesic : 0.316352E+01 0.253081E-01 - ffm_dgemm : 0.786502E+00 0.629202E-02 - fmf_dgemm : 0.253102E+01 0.202481E-01 - m_diagonalize : 0.601075E-01 0.480860E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.443099E+00 0.354480E-02 - local pseudopotentials : 0.680208E-03 0.544167E-05 - non-local pseudopotentials : 0.422235E+01 0.337788E-01 - hartree potentials : 0.153844E-01 0.123075E-03 - ion-ion interaction : 0.177233E+01 0.141786E-01 - structure factors : 0.135864E+00 0.108691E-02 - phase factors : 0.500679E-04 0.400543E-06 - masking and packing : 0.659066E+00 0.527253E-02 - queue fft : 0.589439E+01 0.471551E-01 - queue fft (serial) : 0.320419E+01 0.256335E-01 - queue fft (message passing): 0.222621E+01 0.178097E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:28:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:28:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561693 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:28:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089198246E+03 -0.10088E-03 0.19425E-01 - 20 -0.2089200059E+03 -0.12243E-05 0.50296E-05 - 30 -0.2089200082E+03 -0.21385E-07 0.53995E-07 - 40 -0.2089200082E+03 -0.91822E-09 0.84680E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:28:47 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200082E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245499865E+02 ( 0.46781E+00/electron) - hartree energy : 0.4525917471E+02 ( 0.94290E+00/electron) - exc-corr energy : -0.5271101073E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015633803E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488411354E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445942938E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151633519E+01 ( -0.86492E-01/electron) - V_Coul (planewave) : 0.9051834943E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815855888E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491344574E+00 - - orbital energies: - 0.6073670E+00 ( 16.527eV) - 0.5941447E+00 ( 16.168eV) - 0.5827505E+00 ( 15.858eV) - 0.5539193E+00 ( 15.073eV) - 0.5471861E+00 ( 14.890eV) - 0.5286069E+00 ( 14.384eV) - 0.5218991E+00 ( 14.202eV) - 0.5146799E+00 ( 14.005eV) - 0.4890613E+00 ( 13.308eV) - 0.4830234E+00 ( 13.144eV) - 0.4635423E+00 ( 12.614eV) - 0.4615146E+00 ( 12.559eV) - 0.4561521E+00 ( 12.413eV) - 0.4411632E+00 ( 12.005eV) - 0.4346454E+00 ( 11.827eV) - 0.4308272E+00 ( 11.723eV) - 0.4054966E+00 ( 11.034eV) - 0.4046382E+00 ( 11.011eV) - 0.3876004E+00 ( 10.547eV) - 0.3517500E+00 ( 9.572eV) - 0.3414693E+00 ( 9.292eV) - 0.3350718E+00 ( 9.118eV) - 0.3301027E+00 ( 8.983eV) - 0.3090872E+00 ( 8.411eV) - 0.3016738E+00 ( 8.209eV) - 0.2979529E+00 ( 8.108eV) - 0.2834522E+00 ( 7.713eV) - 0.2714968E+00 ( 7.388eV) - 0.2519475E+00 ( 6.856eV) - 0.2330102E+00 ( 6.341eV) - 0.2111075E+00 ( 5.745eV) - 0.2009973E+00 ( 5.469eV) - 0.1745599E+00 ( 4.750eV) - 0.1714189E+00 ( 4.665eV) - 0.1690055E+00 ( 4.599eV) - 0.1294070E+00 ( 3.521eV) - -0.7408284E-01 ( -2.016eV) - -0.8135675E-01 ( -2.214eV) - -0.1378647E+00 ( -3.752eV) - -0.1469582E+00 ( -3.999eV) - -0.1586508E+00 ( -4.317eV) - -0.1837468E+00 ( -5.000eV) - -0.1854960E+00 ( -5.048eV) - -0.2342887E+00 ( -6.375eV) - -0.2509468E+00 ( -6.829eV) - -0.2868666E+00 ( -7.806eV) - -0.2994863E+00 ( -8.150eV) - -0.4044851E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200082E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306626E+01 - main loop : 0.128716E+02 - epilogue : 0.398550E-01 - total : 0.159778E+02 - cputime/step: 0.147950E+00 ( 87 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.110713E+00 0.127257E-02 - dot products : 0.235245E+01 0.270397E-01 - geodesic : 0.251424E+01 0.288993E-01 - ffm_dgemm : 0.486795E+00 0.559535E-02 - fmf_dgemm : 0.191926E+01 0.220605E-01 - m_diagonalize : 0.454140E-01 0.522000E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.308630E+00 0.354748E-02 - local pseudopotentials : 0.623941E-03 0.717174E-05 - non-local pseudopotentials : 0.290106E+01 0.333455E-01 - hartree potentials : 0.115664E-01 0.132947E-03 - ion-ion interaction : 0.118144E+01 0.135798E-01 - structure factors : 0.913117E-01 0.104956E-02 - phase factors : 0.472069E-04 0.542608E-06 - masking and packing : 0.464206E+00 0.533571E-02 - queue fft : 0.415686E+01 0.477801E-01 - queue fft (serial) : 0.223775E+01 0.257213E-01 - queue fft (message passing): 0.159142E+01 0.182921E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:28:47 2011 <<< -warning: line search wanted E= -208.921569 found E= -208.917232 Backtracked to alpha= 0.01 - - -------- - Step 183 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14344347 5.14759713 3.38933761 - 2 Si 14.0000 3.98120631 6.25150700 6.97814509 - 3 Si 14.0000 1.04600833 10.10130198 4.23267877 - 4 Si 14.0000 4.07864146 1.29780216 6.13480393 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69288790 8.25768500 8.84345744 - 7 Mg 12.0000 4.43176189 3.14141913 1.52402526 - 8 O 8.0000 0.44029665 8.51886756 1.80272921 - 9 O 8.0000 4.68435314 2.88023657 8.56475350 - 10 O 8.0000 3.44353718 7.02881796 4.01030084 - 11 O 8.0000 1.68111260 4.37028617 6.35718186 - 12 O 8.0000 1.57017880 4.62853533 0.57615369 - 13 O 8.0000 3.55447099 6.77056881 9.79132901 - 14 O 8.0000 1.74233582 1.48423234 2.50527371 - 15 O 8.0000 3.38231397 9.91487179 7.86220900 - 16 O 8.0000 4.39948994 10.79230749 3.80312128 - 17 O 8.0000 0.72515984 0.60679664 6.56436142 - 18 O 8.0000 -0.00979884 7.70958578 5.77226390 - 19 O 8.0000 5.13444863 3.68951835 4.59521880 - 20 H 1.0000 4.72499517 7.45643962 2.46634838 - 21 H 1.0000 0.39965462 3.94266452 7.90113432 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:28:47 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561693 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:28:47 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200082E+03 -0.36653E-09 0.44700E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:28:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200082E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245499935E+02 ( 0.46781E+00/electron) - hartree energy : 0.4525917548E+02 ( 0.94290E+00/electron) - exc-corr energy : -0.5271101095E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015633803E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488411370E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445942952E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151634261E+01 ( -0.86492E-01/electron) - V_Coul (planewave) : 0.9051835096E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815855917E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491344543E+00 - - orbital energies: - 0.6073670E+00 ( 16.527eV) - 0.5941447E+00 ( 16.168eV) - 0.5827505E+00 ( 15.858eV) - 0.5539193E+00 ( 15.073eV) - 0.5471861E+00 ( 14.890eV) - 0.5286069E+00 ( 14.384eV) - 0.5218991E+00 ( 14.202eV) - 0.5146799E+00 ( 14.005eV) - 0.4890613E+00 ( 13.308eV) - 0.4830234E+00 ( 13.144eV) - 0.4635423E+00 ( 12.614eV) - 0.4615146E+00 ( 12.559eV) - 0.4561522E+00 ( 12.413eV) - 0.4411632E+00 ( 12.005eV) - 0.4346454E+00 ( 11.827eV) - 0.4308272E+00 ( 11.723eV) - 0.4054966E+00 ( 11.034eV) - 0.4046382E+00 ( 11.011eV) - 0.3876004E+00 ( 10.547eV) - 0.3517500E+00 ( 9.572eV) - 0.3414693E+00 ( 9.292eV) - 0.3350718E+00 ( 9.118eV) - 0.3301027E+00 ( 8.983eV) - 0.3090872E+00 ( 8.411eV) - 0.3016738E+00 ( 8.209eV) - 0.2979530E+00 ( 8.108eV) - 0.2834523E+00 ( 7.713eV) - 0.2714969E+00 ( 7.388eV) - 0.2519475E+00 ( 6.856eV) - 0.2330102E+00 ( 6.341eV) - 0.2111075E+00 ( 5.745eV) - 0.2009973E+00 ( 5.469eV) - 0.1745599E+00 ( 4.750eV) - 0.1714189E+00 ( 4.665eV) - 0.1690055E+00 ( 4.599eV) - 0.1294070E+00 ( 3.521eV) - -0.7408283E-01 ( -2.016eV) - -0.8135672E-01 ( -2.214eV) - -0.1378647E+00 ( -3.752eV) - -0.1469582E+00 ( -3.999eV) - -0.1586508E+00 ( -4.317eV) - -0.1837468E+00 ( -5.000eV) - -0.1854960E+00 ( -5.048eV) - -0.2342887E+00 ( -6.375eV) - -0.2509468E+00 ( -6.829eV) - -0.2868666E+00 ( -7.806eV) - -0.2994863E+00 ( -8.150eV) - -0.4044851E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200082E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00052 0.00362 0.00345 ) - 2 Si ( 0.00052 -0.00362 -0.00345 ) - 3 Si ( 0.00287 -0.00178 -0.00571 ) - 4 Si ( -0.00287 0.00178 0.00571 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00090 0.00308 -0.00178 ) - 7 Mg ( 0.00090 -0.00308 0.00178 ) - 8 O ( 0.01301 0.00574 -0.01040 ) - 9 O ( -0.01301 -0.00574 0.01040 ) - 10 O ( 0.00022 0.01091 0.02680 ) - 11 O ( -0.00022 -0.01091 -0.02680 ) - 12 O ( -0.01301 -0.00226 0.02152 ) - 13 O ( 0.01301 0.00226 -0.02152 ) - 14 O ( -0.01220 -0.00500 0.00197 ) - 15 O ( 0.01220 0.00500 -0.00197 ) - 16 O ( -0.01111 0.00875 0.01806 ) - 17 O ( 0.01111 -0.00875 -0.01806 ) - 18 O ( 0.00069 -0.00172 0.00720 ) - 19 O ( -0.00069 0.00172 -0.00720 ) - 20 H ( 0.00345 0.00076 -0.00023 ) - 21 H ( -0.00345 -0.00076 0.00023 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.726581E-01 - |F|/nion = 0.345991E-02 - max|Fatom|= 0.289348E-01 ( 1.488eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03420 0.01721 -0.01422 ) - ( 0.02671 0.03024 -0.00550 ) - ( -0.01640 -0.00352 0.00432 ) - =================================================== - |S| = 0.60216E-01 - pressure = 0.229E-01 au - = 0.674E+01 Mbar - = 0.674E+03 GPa - = 0.666E+07 atm - - - dE/da = 0.03127 - dE/db = 0.02983 - dE/dc = 0.00587 - dE/dalpha = 0.06189 - dE/dbeta = 0.13288 - dE/dgamma = -0.19359 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224369E+00 - main loop : 0.551920E+01 - epilogue : 0.404539E-01 - total : 0.578402E+01 - cputime/step: 0.137980E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.353966E-01 0.884914E-02 - dot products : 0.315655E+00 0.789138E-01 - geodesic : 0.447578E-01 0.111895E-01 - ffm_dgemm : 0.143301E-01 0.358254E-02 - fmf_dgemm : 0.419970E-01 0.104992E-01 - m_diagonalize : 0.243092E-02 0.607729E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141923E-01 0.354809E-02 - local pseudopotentials : 0.538182E-02 0.134546E-02 - non-local pseudopotentials : 0.506896E+00 0.126724E+00 - hartree potentials : 0.588894E-03 0.147223E-03 - ion-ion interaction : 0.123823E+01 0.309556E+00 - structure factors : 0.318892E-01 0.797230E-02 - phase factors : 0.562668E-04 0.140667E-04 - masking and packing : 0.502989E-01 0.125747E-01 - queue fft : 0.190711E+00 0.476778E-01 - queue fft (serial) : 0.102760E+00 0.256900E-01 - queue fft (message passing): 0.731325E-01 0.182831E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:28:53 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 183 -208.92000823 -1.2D-03 0.26264 0.08174 0.00042 0.00124 13092.7 - ok ok - - Forcing step in negative mode 1 eval=-5.2D+01 grad=-1.5D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.1D+01 grad= 3.4D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-6.2D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-6.3D-01 grad=-1.4D-02 step= 2.3D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:28:53 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99965723762941 47.99999999999999 3.4276237059316372E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.623 -0.312 0.639 > - a2=< -0.255 11.232 0.113 > - a3=< -1.243 0.459 9.610 > - reciprocal: b1=< 0.938 0.020 0.120 > - b2=< 0.029 0.560 -0.023 > - b3=< -0.063 -0.008 0.646 > - lattice: a= 6.661 b= 11.236 c= 9.701 - alpha= 86.547 beta= 91.985 gamma= 93.926 - omega= 722.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62568226 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:28:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088846714E+03 -0.12804E-03 0.24413E-01 - 20 -0.2088848994E+03 -0.15021E-05 0.68732E-05 - 30 -0.2088849023E+03 -0.27569E-07 0.61953E-07 - 40 -0.2088849023E+03 -0.52623E-09 0.11764E-08 - 50 -0.2088849023E+03 -0.35446E-09 0.15093E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:29:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088849023E+03 ( -0.99469E+01/ion) - total orbital energy: 0.2260402881E+02 ( 0.47092E+00/electron) - hartree energy : 0.4521527676E+02 ( 0.94198E+00/electron) - exc-corr energy : -0.5275397236E+02 ( -0.10990E+01/electron) - ion-ion energy : -0.2017335570E+03 ( -0.96064E+01/ion) - - kinetic (planewave) : 0.1490103226E+03 ( 0.31044E+01/electron) - V_local (planewave) : -0.1444717275E+03 ( -0.30098E+01/electron) - V_nl (planewave) : -0.4151244807E+01 ( -0.86484E-01/electron) - V_Coul (planewave) : 0.9043055352E+02 ( 0.18840E+01/electron) - V_xc. (planewave) : -0.6821387498E+02 ( -0.14211E+01/electron) - Virial Coefficient : -0.8483056179E+00 - - orbital energies: - 0.6109599E+00 ( 16.625eV) - 0.5958572E+00 ( 16.214eV) - 0.5857554E+00 ( 15.939eV) - 0.5564361E+00 ( 15.142eV) - 0.5483126E+00 ( 14.920eV) - 0.5314651E+00 ( 14.462eV) - 0.5270804E+00 ( 14.343eV) - 0.5197811E+00 ( 14.144eV) - 0.4916511E+00 ( 13.379eV) - 0.4857452E+00 ( 13.218eV) - 0.4655327E+00 ( 12.668eV) - 0.4638410E+00 ( 12.622eV) - 0.4608355E+00 ( 12.540eV) - 0.4403928E+00 ( 11.984eV) - 0.4371484E+00 ( 11.896eV) - 0.4310428E+00 ( 11.729eV) - 0.4061548E+00 ( 11.052eV) - 0.4057916E+00 ( 11.042eV) - 0.3888935E+00 ( 10.582eV) - 0.3522576E+00 ( 9.585eV) - 0.3441822E+00 ( 9.366eV) - 0.3357876E+00 ( 9.137eV) - 0.3316279E+00 ( 9.024eV) - 0.3111044E+00 ( 8.466eV) - 0.3039581E+00 ( 8.271eV) - 0.3002028E+00 ( 8.169eV) - 0.2837246E+00 ( 7.721eV) - 0.2721644E+00 ( 7.406eV) - 0.2526713E+00 ( 6.876eV) - 0.2343107E+00 ( 6.376eV) - 0.2131093E+00 ( 5.799eV) - 0.2014557E+00 ( 5.482eV) - 0.1753405E+00 ( 4.771eV) - 0.1716792E+00 ( 4.672eV) - 0.1703445E+00 ( 4.635eV) - 0.1283022E+00 ( 3.491eV) - -0.7220820E-01 ( -1.965eV) - -0.7665639E-01 ( -2.086eV) - -0.1369842E+00 ( -3.728eV) - -0.1466453E+00 ( -3.990eV) - -0.1574645E+00 ( -4.285eV) - -0.1831451E+00 ( -4.984eV) - -0.1845476E+00 ( -5.022eV) - -0.2338406E+00 ( -6.363eV) - -0.2501062E+00 ( -6.806eV) - -0.2865446E+00 ( -7.797eV) - -0.2994103E+00 ( -8.147eV) - -0.4053329E+00 ( -11.030eV) - - Total PSPW energy : -0.2088849023E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308273E+01 - main loop : 0.143056E+02 - epilogue : 0.403340E-01 - total : 0.174286E+02 - cputime/step: 0.147480E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121829E+00 0.125596E-02 - dot products : 0.257025E+01 0.264974E-01 - geodesic : 0.266258E+01 0.274493E-01 - ffm_dgemm : 0.522828E+00 0.538998E-02 - fmf_dgemm : 0.207368E+01 0.213781E-01 - m_diagonalize : 0.487199E-01 0.502267E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344154E+00 0.354798E-02 - local pseudopotentials : 0.611067E-03 0.629966E-05 - non-local pseudopotentials : 0.322079E+01 0.332041E-01 - hartree potentials : 0.124300E-01 0.128144E-03 - ion-ion interaction : 0.147717E+01 0.152285E-01 - structure factors : 0.110114E+00 0.113520E-02 - phase factors : 0.488758E-04 0.503874E-06 - masking and packing : 0.515205E+00 0.531139E-02 - queue fft : 0.460696E+01 0.474944E-01 - queue fft (serial) : 0.249145E+01 0.256850E-01 - queue fft (message passing): 0.176676E+01 0.182140E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:29:10 2011 <<< - Line search: - step= 1.00 grad=-5.5D-03 hess= 4.1D-02 energy= -208.884902 mode=bracket - new step= 0.07 predicted energy= -208.920195 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:29:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.588 beta= 92.170 gamma= 93.737 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562100 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:29:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068523E+03 -0.12148E-03 0.21135E-01 - 20 -0.2089070677E+03 -0.14645E-05 0.65261E-05 - 30 -0.2089070705E+03 -0.27439E-07 0.62938E-07 - 40 -0.2089070706E+03 -0.54469E-09 0.12109E-08 - 50 -0.2089070706E+03 -0.37103E-09 0.15590E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:29:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089070706E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246712410E+02 ( 0.46807E+00/electron) - hartree energy : 0.4524653066E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5271179291E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015753432E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488246061E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445553818E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4135689390E+01 ( -0.86160E-01/electron) - V_Coul (planewave) : 0.9049306131E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815947209E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490362267E+00 - - orbital energies: - 0.6078007E+00 ( 16.539eV) - 0.5942613E+00 ( 16.171eV) - 0.5827823E+00 ( 15.858eV) - 0.5540216E+00 ( 15.076eV) - 0.5472172E+00 ( 14.891eV) - 0.5291235E+00 ( 14.398eV) - 0.5222904E+00 ( 14.212eV) - 0.5151762E+00 ( 14.019eV) - 0.4893780E+00 ( 13.317eV) - 0.4835572E+00 ( 13.158eV) - 0.4636290E+00 ( 12.616eV) - 0.4618132E+00 ( 12.567eV) - 0.4564815E+00 ( 12.422eV) - 0.4411493E+00 ( 12.004eV) - 0.4349633E+00 ( 11.836eV) - 0.4308595E+00 ( 11.724eV) - 0.4055350E+00 ( 11.035eV) - 0.4046947E+00 ( 11.012eV) - 0.3877161E+00 ( 10.550eV) - 0.3517975E+00 ( 9.573eV) - 0.3416120E+00 ( 9.296eV) - 0.3352502E+00 ( 9.123eV) - 0.3301745E+00 ( 8.985eV) - 0.3092757E+00 ( 8.416eV) - 0.3018615E+00 ( 8.214eV) - 0.2982120E+00 ( 8.115eV) - 0.2835446E+00 ( 7.716eV) - 0.2716470E+00 ( 7.392eV) - 0.2519935E+00 ( 6.857eV) - 0.2331459E+00 ( 6.344eV) - 0.2111867E+00 ( 5.747eV) - 0.2010719E+00 ( 5.471eV) - 0.1747866E+00 ( 4.756eV) - 0.1713670E+00 ( 4.663eV) - 0.1691629E+00 ( 4.603eV) - 0.1293762E+00 ( 3.521eV) - -0.7415118E-01 ( -2.018eV) - -0.8119754E-01 ( -2.210eV) - -0.1379428E+00 ( -3.754eV) - -0.1470395E+00 ( -4.001eV) - -0.1586790E+00 ( -4.318eV) - -0.1837156E+00 ( -4.999eV) - -0.1854748E+00 ( -5.047eV) - -0.2343696E+00 ( -6.378eV) - -0.2508767E+00 ( -6.827eV) - -0.2868950E+00 ( -7.807eV) - -0.2994825E+00 ( -8.149eV) - -0.4045293E+00 ( -11.008eV) - - Total PSPW energy : -0.2089070706E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306710E+01 - main loop : 0.146306E+02 - epilogue : 0.397120E-01 - total : 0.177374E+02 - cputime/step: 0.150831E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121346E+00 0.125099E-02 - dot products : 0.262497E+01 0.270615E-01 - geodesic : 0.279713E+01 0.288364E-01 - ffm_dgemm : 0.524912E+00 0.541146E-02 - fmf_dgemm : 0.211221E+01 0.217754E-01 - m_diagonalize : 0.485480E-01 0.500495E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344328E+00 0.354977E-02 - local pseudopotentials : 0.789881E-03 0.814310E-05 - non-local pseudopotentials : 0.336443E+01 0.346849E-01 - hartree potentials : 0.123794E-01 0.127623E-03 - ion-ion interaction : 0.147703E+01 0.152271E-01 - structure factors : 0.108739E+00 0.112102E-02 - phase factors : 0.503063E-04 0.518622E-06 - masking and packing : 0.514981E+00 0.530909E-02 - queue fft : 0.463245E+01 0.477572E-01 - queue fft (serial) : 0.251048E+01 0.258812E-01 - queue fft (message passing): 0.176403E+01 0.181858E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:29:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:29:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.180 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561794 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:29:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153879E+03 -0.55827E-06 0.73181E-04 - 20 -0.2089153889E+03 -0.63157E-08 0.28176E-07 - 30 -0.2089153889E+03 -0.76838E-09 0.16164E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:29:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153889E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245819944E+02 ( 0.46788E+00/electron) - hartree energy : 0.4525465825E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5271080390E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015663770E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488330789E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445798715E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146073619E+01 ( -0.86377E-01/electron) - V_Coul (planewave) : 0.9050931650E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815825083E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491047850E+00 - - orbital energies: - 0.6076076E+00 ( 16.534eV) - 0.5942730E+00 ( 16.171eV) - 0.5826882E+00 ( 15.856eV) - 0.5540321E+00 ( 15.076eV) - 0.5473174E+00 ( 14.893eV) - 0.5290266E+00 ( 14.396eV) - 0.5221131E+00 ( 14.208eV) - 0.5147102E+00 ( 14.006eV) - 0.4890045E+00 ( 13.307eV) - 0.4830027E+00 ( 13.143eV) - 0.4635642E+00 ( 12.614eV) - 0.4615617E+00 ( 12.560eV) - 0.4560988E+00 ( 12.411eV) - 0.4410682E+00 ( 12.002eV) - 0.4346745E+00 ( 11.828eV) - 0.4307962E+00 ( 11.723eV) - 0.4054859E+00 ( 11.034eV) - 0.4046384E+00 ( 11.011eV) - 0.3876111E+00 ( 10.548eV) - 0.3516735E+00 ( 9.570eV) - 0.3415449E+00 ( 9.294eV) - 0.3350934E+00 ( 9.118eV) - 0.3301238E+00 ( 8.983eV) - 0.3092100E+00 ( 8.414eV) - 0.3017791E+00 ( 8.212eV) - 0.2981146E+00 ( 8.112eV) - 0.2834786E+00 ( 7.714eV) - 0.2715703E+00 ( 7.390eV) - 0.2519974E+00 ( 6.857eV) - 0.2329696E+00 ( 6.339eV) - 0.2111498E+00 ( 5.746eV) - 0.2010842E+00 ( 5.472eV) - 0.1745854E+00 ( 4.751eV) - 0.1713992E+00 ( 4.664eV) - 0.1690623E+00 ( 4.600eV) - 0.1294007E+00 ( 3.521eV) - -0.7413530E-01 ( -2.017eV) - -0.8136722E-01 ( -2.214eV) - -0.1379292E+00 ( -3.753eV) - -0.1469961E+00 ( -4.000eV) - -0.1586958E+00 ( -4.318eV) - -0.1837075E+00 ( -4.999eV) - -0.1854863E+00 ( -5.047eV) - -0.2343263E+00 ( -6.376eV) - -0.2509270E+00 ( -6.828eV) - -0.2868974E+00 ( -7.807eV) - -0.2994741E+00 ( -8.149eV) - -0.4044696E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153889E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308281E+01 - main loop : 0.856728E+01 - epilogue : 0.401301E-01 - total : 0.116902E+02 - cputime/step: 0.150303E+00 ( 57 evalulations, 25 linesearches) - - -Time spent doing total step - FFTs : 0.723917E-01 0.127003E-02 - dot products : 0.155106E+01 0.272115E-01 - geodesic : 0.161193E+01 0.282795E-01 - ffm_dgemm : 0.319339E+00 0.560244E-02 - fmf_dgemm : 0.123069E+01 0.215911E-01 - m_diagonalize : 0.301747E-01 0.529381E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.202259E+00 0.354840E-02 - local pseudopotentials : 0.603199E-03 0.105824E-04 - non-local pseudopotentials : 0.194313E+01 0.340900E-01 - hartree potentials : 0.767541E-02 0.134656E-03 - ion-ion interaction : 0.885631E+00 0.155374E-01 - structure factors : 0.657504E-01 0.115352E-02 - phase factors : 0.491142E-04 0.861653E-06 - masking and packing : 0.307616E+00 0.539677E-02 - queue fft : 0.268887E+01 0.471732E-01 - queue fft (serial) : 0.146262E+01 0.256599E-01 - queue fft (message passing): 0.101447E+01 0.177978E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:29:39 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:29:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.629 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.720 - alpha= 86.592 beta= 92.186 gamma= 93.720 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561592 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:29:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199138E+03 -0.33927E-06 0.35669E-04 - 20 -0.2089199144E+03 -0.34803E-08 0.17768E-07 - 30 -0.2089199144E+03 -0.72177E-09 0.84152E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:29:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199144E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245259170E+02 ( 0.46776E+00/electron) - hartree energy : 0.4525942251E+02 ( 0.94290E+00/electron) - exc-corr energy : -0.5271015512E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015603797E+03 ( -0.95981E+01/ion) - - kinetic (planewave) : 0.1488365854E+03 ( 0.31008E+01/electron) - V_local (planewave) : -0.1445947689E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4150618637E+01 ( -0.86471E-01/electron) - V_Coul (planewave) : 0.9051884503E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815745116E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491460171E+00 - - orbital energies: - 0.6073189E+00 ( 16.526eV) - 0.5941084E+00 ( 16.167eV) - 0.5826976E+00 ( 15.856eV) - 0.5538755E+00 ( 15.072eV) - 0.5471648E+00 ( 14.889eV) - 0.5285652E+00 ( 14.383eV) - 0.5218212E+00 ( 14.200eV) - 0.5145939E+00 ( 14.003eV) - 0.4890429E+00 ( 13.308eV) - 0.4829948E+00 ( 13.143eV) - 0.4635104E+00 ( 12.613eV) - 0.4614752E+00 ( 12.557eV) - 0.4560783E+00 ( 12.411eV) - 0.4411826E+00 ( 12.005eV) - 0.4346074E+00 ( 11.826eV) - 0.4308318E+00 ( 11.724eV) - 0.4054926E+00 ( 11.034eV) - 0.4046107E+00 ( 11.010eV) - 0.3875777E+00 ( 10.547eV) - 0.3517447E+00 ( 9.572eV) - 0.3414252E+00 ( 9.291eV) - 0.3350693E+00 ( 9.118eV) - 0.3300776E+00 ( 8.982eV) - 0.3090590E+00 ( 8.410eV) - 0.3016418E+00 ( 8.208eV) - 0.2979097E+00 ( 8.107eV) - 0.2834491E+00 ( 7.713eV) - 0.2714889E+00 ( 7.388eV) - 0.2519393E+00 ( 6.856eV) - 0.2329917E+00 ( 6.340eV) - 0.2110737E+00 ( 5.744eV) - 0.2009910E+00 ( 5.469eV) - 0.1745501E+00 ( 4.750eV) - 0.1714102E+00 ( 4.664eV) - 0.1689842E+00 ( 4.598eV) - 0.1294273E+00 ( 3.522eV) - -0.7412100E-01 ( -2.017eV) - -0.8144454E-01 ( -2.216eV) - -0.1378838E+00 ( -3.752eV) - -0.1469683E+00 ( -3.999eV) - -0.1586742E+00 ( -4.318eV) - -0.1837630E+00 ( -5.000eV) - -0.1855186E+00 ( -5.048eV) - -0.2342998E+00 ( -6.376eV) - -0.2509671E+00 ( -6.829eV) - -0.2868783E+00 ( -7.806eV) - -0.2994924E+00 ( -8.150eV) - -0.4044757E+00 ( -11.006eV) - - Total PSPW energy : -0.2089199144E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307943E+01 - main loop : 0.820652E+01 - epilogue : 0.400159E-01 - total : 0.113260E+02 - cputime/step: 0.151973E+00 ( 54 evalulations, 24 linesearches) - - -Time spent doing total step - FFTs : 0.699513E-01 0.129539E-02 - dot products : 0.146173E+01 0.270690E-01 - geodesic : 0.153522E+01 0.284301E-01 - ffm_dgemm : 0.308224E+00 0.570786E-02 - fmf_dgemm : 0.119650E+01 0.221574E-01 - m_diagonalize : 0.289967E-01 0.536976E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191534E+00 0.354692E-02 - local pseudopotentials : 0.835896E-03 0.154795E-04 - non-local pseudopotentials : 0.184047E+01 0.340828E-01 - hartree potentials : 0.727081E-02 0.134645E-03 - ion-ion interaction : 0.885635E+00 0.164006E-01 - structure factors : 0.636556E-01 0.117881E-02 - phase factors : 0.479221E-04 0.887447E-06 - masking and packing : 0.294110E+00 0.544648E-02 - queue fft : 0.258018E+01 0.477810E-01 - queue fft (serial) : 0.138838E+01 0.257107E-01 - queue fft (message passing): 0.987689E+00 0.182905E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:29:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:29:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996087028769 48.00000000000000 3.9129712313012988E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.180 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561794 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:29:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153931E+03 -0.28384E-06 0.34939E-04 - 20 -0.2089153936E+03 -0.28291E-08 0.13642E-07 - 30 -0.2089153936E+03 -0.80399E-09 0.45806E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:30:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153936E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245826308E+02 ( 0.46788E+00/electron) - hartree energy : 0.4525451064E+02 ( 0.94280E+00/electron) - exc-corr energy : -0.5271080038E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015665934E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488330809E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445795193E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146072052E+01 ( -0.86377E-01/electron) - V_Coul (planewave) : 0.9050902127E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815824774E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491043594E+00 - - orbital energies: - 0.6076072E+00 ( 16.534eV) - 0.5942731E+00 ( 16.171eV) - 0.5826877E+00 ( 15.856eV) - 0.5540307E+00 ( 15.076eV) - 0.5473200E+00 ( 14.893eV) - 0.5290278E+00 ( 14.396eV) - 0.5221170E+00 ( 14.208eV) - 0.5147093E+00 ( 14.006eV) - 0.4890045E+00 ( 13.307eV) - 0.4830046E+00 ( 13.143eV) - 0.4635610E+00 ( 12.614eV) - 0.4615636E+00 ( 12.560eV) - 0.4561005E+00 ( 12.411eV) - 0.4410729E+00 ( 12.002eV) - 0.4346738E+00 ( 11.828eV) - 0.4307980E+00 ( 11.723eV) - 0.4054831E+00 ( 11.034eV) - 0.4046377E+00 ( 11.011eV) - 0.3876094E+00 ( 10.547eV) - 0.3516750E+00 ( 9.570eV) - 0.3415483E+00 ( 9.294eV) - 0.3350948E+00 ( 9.118eV) - 0.3301246E+00 ( 8.983eV) - 0.3092123E+00 ( 8.414eV) - 0.3017790E+00 ( 8.212eV) - 0.2981117E+00 ( 8.112eV) - 0.2834793E+00 ( 7.714eV) - 0.2715724E+00 ( 7.390eV) - 0.2519964E+00 ( 6.857eV) - 0.2329686E+00 ( 6.339eV) - 0.2111512E+00 ( 5.746eV) - 0.2010814E+00 ( 5.472eV) - 0.1745884E+00 ( 4.751eV) - 0.1713982E+00 ( 4.664eV) - 0.1690643E+00 ( 4.601eV) - 0.1294061E+00 ( 3.521eV) - -0.7413369E-01 ( -2.017eV) - -0.8136600E-01 ( -2.214eV) - -0.1379292E+00 ( -3.753eV) - -0.1469982E+00 ( -4.000eV) - -0.1586965E+00 ( -4.318eV) - -0.1837045E+00 ( -4.999eV) - -0.1854839E+00 ( -5.047eV) - -0.2343238E+00 ( -6.376eV) - -0.2509264E+00 ( -6.828eV) - -0.2868995E+00 ( -7.807eV) - -0.2994724E+00 ( -8.149eV) - -0.4044683E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153936E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308138E+01 - main loop : 0.780705E+01 - epilogue : 0.399010E-01 - total : 0.109283E+02 - cputime/step: 0.150136E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.663884E-01 0.127670E-02 - dot products : 0.136569E+01 0.262633E-01 - geodesic : 0.135210E+01 0.260019E-01 - ffm_dgemm : 0.293650E+00 0.564712E-02 - fmf_dgemm : 0.112485E+01 0.216318E-01 - m_diagonalize : 0.280864E-01 0.540124E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184349E+00 0.354517E-02 - local pseudopotentials : 0.934124E-03 0.179639E-04 - non-local pseudopotentials : 0.179358E+01 0.344920E-01 - hartree potentials : 0.696802E-02 0.134000E-03 - ion-ion interaction : 0.885787E+00 0.170344E-01 - structure factors : 0.634916E-01 0.122099E-02 - phase factors : 0.500679E-04 0.962844E-06 - masking and packing : 0.281983E+00 0.542276E-02 - queue fft : 0.244823E+01 0.470813E-01 - queue fft (serial) : 0.133114E+01 0.255988E-01 - queue fft (message passing): 0.924515E+00 0.177791E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:30:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:30:02 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.180 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561794 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:30:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154028E+03 -0.14920E-08 0.28997E-06 - 20 -0.2089154028E+03 -0.93370E-09 0.63332E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:30:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089154028E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245836654E+02 ( 0.46788E+00/electron) - hartree energy : 0.4525418992E+02 ( 0.94280E+00/electron) - exc-corr energy : -0.5271078862E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015670258E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488330622E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445787779E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146062685E+01 ( -0.86376E-01/electron) - V_Coul (planewave) : 0.9050837984E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815823491E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491036453E+00 - - orbital energies: - 0.6076092E+00 ( 16.534eV) - 0.5942724E+00 ( 16.171eV) - 0.5826869E+00 ( 15.856eV) - 0.5540288E+00 ( 15.076eV) - 0.5473244E+00 ( 14.894eV) - 0.5290295E+00 ( 14.396eV) - 0.5221244E+00 ( 14.208eV) - 0.5147065E+00 ( 14.006eV) - 0.4890045E+00 ( 13.307eV) - 0.4830090E+00 ( 13.143eV) - 0.4635543E+00 ( 12.614eV) - 0.4615671E+00 ( 12.560eV) - 0.4561031E+00 ( 12.411eV) - 0.4410819E+00 ( 12.003eV) - 0.4346733E+00 ( 11.828eV) - 0.4308021E+00 ( 11.723eV) - 0.4054773E+00 ( 11.034eV) - 0.4046356E+00 ( 11.011eV) - 0.3876059E+00 ( 10.547eV) - 0.3516769E+00 ( 9.570eV) - 0.3415558E+00 ( 9.294eV) - 0.3350972E+00 ( 9.119eV) - 0.3301262E+00 ( 8.983eV) - 0.3092160E+00 ( 8.414eV) - 0.3017789E+00 ( 8.212eV) - 0.2981049E+00 ( 8.112eV) - 0.2834802E+00 ( 7.714eV) - 0.2715762E+00 ( 7.390eV) - 0.2519952E+00 ( 6.857eV) - 0.2329659E+00 ( 6.339eV) - 0.2111534E+00 ( 5.746eV) - 0.2010745E+00 ( 5.472eV) - 0.1745933E+00 ( 4.751eV) - 0.1713956E+00 ( 4.664eV) - 0.1690686E+00 ( 4.601eV) - 0.1294162E+00 ( 3.522eV) - -0.7412932E-01 ( -2.017eV) - -0.8136489E-01 ( -2.214eV) - -0.1379294E+00 ( -3.753eV) - -0.1470024E+00 ( -4.000eV) - -0.1586978E+00 ( -4.318eV) - -0.1836987E+00 ( -4.999eV) - -0.1854803E+00 ( -5.047eV) - -0.2343171E+00 ( -6.376eV) - -0.2509261E+00 ( -6.828eV) - -0.2869053E+00 ( -7.807eV) - -0.2994697E+00 ( -8.149eV) - -0.4044666E+00 ( -11.006eV) - - Total PSPW energy : -0.2089154028E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223753E+00 - main loop : 0.413338E+01 - epilogue : 0.402539E-01 - total : 0.439738E+01 - cputime/step: 0.158976E+00 ( 26 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.347521E-01 0.133662E-02 - dot products : 0.703024E+00 0.270394E-01 - geodesic : 0.671769E+00 0.258373E-01 - ffm_dgemm : 0.140957E+00 0.542141E-02 - fmf_dgemm : 0.533900E+00 0.205346E-01 - m_diagonalize : 0.135627E-01 0.521642E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.922260E-01 0.354715E-02 - local pseudopotentials : 0.977039E-03 0.375784E-04 - non-local pseudopotentials : 0.939152E+00 0.361212E-01 - hartree potentials : 0.352573E-02 0.135605E-03 - ion-ion interaction : 0.590272E+00 0.227028E-01 - structure factors : 0.391371E-01 0.150527E-02 - phase factors : 0.572205E-04 0.220079E-05 - masking and packing : 0.147282E+00 0.566470E-02 - queue fft : 0.122306E+01 0.470408E-01 - queue fft (serial) : 0.664569E+00 0.255603E-01 - queue fft (message passing): 0.462488E+00 0.177880E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:30:06 2011 <<< -warning: line search wanted E= -208.920195 found E= -208.907071 Giving up search, set alpha= 0.01 - - -------- - Step 184 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14344427 5.14777305 3.38940203 - 2 Si 14.0000 3.98120183 6.25116446 6.97803606 - 3 Si 14.0000 1.04603766 10.10118868 4.23255967 - 4 Si 14.0000 4.07860844 1.29774882 6.13487842 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69301116 8.25752939 8.84329970 - 7 Mg 12.0000 4.43163494 3.14140811 1.52413839 - 8 O 8.0000 0.44027424 8.51879713 1.80255865 - 9 O 8.0000 4.68437186 2.88014038 8.56487943 - 10 O 8.0000 3.44369113 7.02877732 4.01026013 - 11 O 8.0000 1.68095497 4.37016019 6.35717796 - 12 O 8.0000 1.57009597 4.62855406 0.57639612 - 13 O 8.0000 3.55455013 6.77038344 9.79104197 - 14 O 8.0000 1.74217468 1.48424224 2.50534931 - 15 O 8.0000 3.38247142 9.91469527 7.86208878 - 16 O 8.0000 4.39913219 10.79231469 3.80318723 - 17 O 8.0000 0.72551390 0.60662281 6.56425086 - 18 O 8.0000 -0.00972804 7.70946842 5.77221111 - 19 O 8.0000 5.13437414 3.68946908 4.59522698 - 20 H 1.0000 4.72494323 7.45621837 2.46630954 - 21 H 1.0000 0.39970287 3.94271914 7.90112855 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.626 > - a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:30:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.725 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561743 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:30:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153379E+03 -0.83076E-08 0.19219E-05 - 20 -0.2089153379E+03 -0.91242E-09 0.31773E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:30:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153379E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2245699529E+02 ( 0.46785E+00/electron) - hartree energy : 0.4525477454E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5271037501E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015648791E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488307881E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445800895E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145556891E+01 ( -0.86366E-01/electron) - V_Coul (planewave) : 0.9050954908E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815769552E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491105532E+00 - - orbital energies: - 0.6075837E+00 ( 16.533eV) - 0.5942546E+00 ( 16.171eV) - 0.5826616E+00 ( 15.855eV) - 0.5540103E+00 ( 15.076eV) - 0.5473069E+00 ( 14.893eV) - 0.5290059E+00 ( 14.395eV) - 0.5220742E+00 ( 14.206eV) - 0.5146672E+00 ( 14.005eV) - 0.4889953E+00 ( 13.306eV) - 0.4829883E+00 ( 13.143eV) - 0.4635483E+00 ( 12.614eV) - 0.4615424E+00 ( 12.559eV) - 0.4560618E+00 ( 12.410eV) - 0.4410775E+00 ( 12.002eV) - 0.4346555E+00 ( 11.828eV) - 0.4307983E+00 ( 11.723eV) - 0.4054840E+00 ( 11.034eV) - 0.4046248E+00 ( 11.010eV) - 0.3875997E+00 ( 10.547eV) - 0.3516710E+00 ( 9.570eV) - 0.3415229E+00 ( 9.293eV) - 0.3350921E+00 ( 9.118eV) - 0.3301113E+00 ( 8.983eV) - 0.3091961E+00 ( 8.414eV) - 0.3017631E+00 ( 8.211eV) - 0.2980929E+00 ( 8.112eV) - 0.2834770E+00 ( 7.714eV) - 0.2715664E+00 ( 7.390eV) - 0.2519932E+00 ( 6.857eV) - 0.2329602E+00 ( 6.339eV) - 0.2111328E+00 ( 5.745eV) - 0.2010808E+00 ( 5.472eV) - 0.1745806E+00 ( 4.751eV) - 0.1713949E+00 ( 4.664eV) - 0.1690517E+00 ( 4.600eV) - 0.1294111E+00 ( 3.521eV) - -0.7415461E-01 ( -2.018eV) - -0.8141114E-01 ( -2.215eV) - -0.1379390E+00 ( -3.754eV) - -0.1470008E+00 ( -4.000eV) - -0.1587073E+00 ( -4.319eV) - -0.1837157E+00 ( -4.999eV) - -0.1854976E+00 ( -5.048eV) - -0.2343320E+00 ( -6.377eV) - -0.2509373E+00 ( -6.828eV) - -0.2869034E+00 ( -7.807eV) - -0.2994769E+00 ( -8.149eV) - -0.4044649E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153379E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00176 0.00299 0.00340 ) - 2 Si ( 0.00176 -0.00299 -0.00340 ) - 3 Si ( 0.00336 -0.00159 -0.00566 ) - 4 Si ( -0.00336 0.00159 0.00566 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00095 0.00306 -0.00178 ) - 7 Mg ( 0.00095 -0.00306 0.00178 ) - 8 O ( 0.01423 0.00647 -0.01021 ) - 9 O ( -0.01423 -0.00647 0.01021 ) - 10 O ( 0.00723 0.01442 0.02766 ) - 11 O ( -0.00723 -0.01442 -0.02766 ) - 12 O ( -0.00718 0.00059 0.02223 ) - 13 O ( 0.00718 -0.00059 -0.02223 ) - 14 O ( -0.01061 -0.00409 0.00214 ) - 15 O ( 0.01061 0.00409 -0.00214 ) - 16 O ( -0.01508 0.00642 0.01760 ) - 17 O ( 0.01508 -0.00642 -0.01760 ) - 18 O ( -0.00460 -0.00433 0.00653 ) - 19 O ( 0.00460 0.00433 -0.00653 ) - 20 H ( 0.00337 0.00073 -0.00017 ) - 21 H ( -0.00337 -0.00073 0.00017 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.749656E-01 - |F|/nion = 0.356979E-02 - max|Fatom|= 0.320226E-01 ( 1.647eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03637 0.01796 -0.01418 ) - ( 0.02789 0.03019 -0.00549 ) - ( -0.01622 -0.00342 0.00384 ) - =================================================== - |S| = 0.62089E-01 - pressure = 0.235E-01 au - = 0.690E+01 Mbar - = 0.690E+03 GPa - = 0.681E+07 atm - - - dE/da = 0.03340 - dE/db = 0.02976 - dE/dc = 0.00539 - dE/dalpha = 0.06160 - dE/dbeta = 0.13315 - dE/dgamma = -0.20210 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306694E+01 - main loop : 0.993582E+01 - epilogue : 0.397480E-01 - total : 0.130425E+02 - cputime/step: 0.283881E+00 ( 35 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.739162E-01 0.211189E-02 - dot products : 0.115125E+01 0.328930E-01 - geodesic : 0.960108E+00 0.274317E-01 - ffm_dgemm : 0.190794E+00 0.545125E-02 - fmf_dgemm : 0.737306E+00 0.210659E-01 - m_diagonalize : 0.184553E-01 0.527293E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.124140E+00 0.354686E-02 - local pseudopotentials : 0.521898E-02 0.149114E-03 - non-local pseudopotentials : 0.151547E+01 0.432991E-01 - hartree potentials : 0.469017E-02 0.134005E-03 - ion-ion interaction : 0.153346E+01 0.438133E-01 - structure factors : 0.594039E-01 0.169725E-02 - phase factors : 0.479221E-04 0.136920E-05 - masking and packing : 0.210744E+00 0.602127E-02 - queue fft : 0.166623E+01 0.476066E-01 - queue fft (serial) : 0.911976E+00 0.260565E-01 - queue fft (message passing): 0.624290E+00 0.178369E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:30:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 184 -208.91533790 4.7D-03 0.26368 0.08376 0.00004 0.00019 13179.3 - ok ok - - Forcing step in negative mode 1 eval=-4.1D+03 grad=-2.2D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-5.5D+00 grad= 3.7D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-4.1D+00 grad= 3.9D-02 step=-9.5D-03 - Taking step in negative mode 4 eval=-4.9D-01 grad=-1.6D-02 step= 3.3D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:30:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991378764979 48.00000000000001 8.6212350211667399E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.299 0.630 > - a2=< -0.243 11.240 0.112 > - a3=< -1.260 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.666 b= 11.243 c= 9.716 - alpha= 86.584 beta= 92.151 gamma= 93.755 - omega= 724.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62559409 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:30:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089076616E+03 -0.20725E-04 0.49581E-02 - 20 -0.2089076964E+03 -0.25831E-06 0.10624E-05 - 30 -0.2089076969E+03 -0.52753E-08 0.92883E-08 - 40 -0.2089076969E+03 -0.86614E-09 0.19843E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:30:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089076969E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2249237536E+02 ( 0.46859E+00/electron) - hartree energy : 0.4526922829E+02 ( 0.94311E+00/electron) - exc-corr energy : -0.5271750239E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015801653E+03 ( -0.95991E+01/ion) - - kinetic (planewave) : 0.1488563347E+03 ( 0.31012E+01/electron) - V_local (planewave) : -0.1445904382E+03 ( -0.30123E+01/electron) - V_nl (planewave) : -0.4145154095E+01 ( -0.86357E-01/electron) - V_Coul (planewave) : 0.9053845659E+02 ( 0.18862E+01/electron) - V_xc. (planewave) : -0.6816682365E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8488987693E+00 - - orbital energies: - 0.6091599E+00 ( 16.576eV) - 0.5943522E+00 ( 16.173eV) - 0.5831487E+00 ( 15.868eV) - 0.5542706E+00 ( 15.083eV) - 0.5472297E+00 ( 14.891eV) - 0.5286717E+00 ( 14.386eV) - 0.5232209E+00 ( 14.238eV) - 0.5157955E+00 ( 14.036eV) - 0.4890943E+00 ( 13.309eV) - 0.4835545E+00 ( 13.158eV) - 0.4650457E+00 ( 12.655eV) - 0.4629227E+00 ( 12.597eV) - 0.4567549E+00 ( 12.429eV) - 0.4405238E+00 ( 11.987eV) - 0.4354251E+00 ( 11.849eV) - 0.4303852E+00 ( 11.711eV) - 0.4058344E+00 ( 11.043eV) - 0.4048685E+00 ( 11.017eV) - 0.3875709E+00 ( 10.546eV) - 0.3522805E+00 ( 9.586eV) - 0.3420469E+00 ( 9.308eV) - 0.3345299E+00 ( 9.103eV) - 0.3304054E+00 ( 8.991eV) - 0.3110796E+00 ( 8.465eV) - 0.3028938E+00 ( 8.242eV) - 0.2986954E+00 ( 8.128eV) - 0.2834170E+00 ( 7.712eV) - 0.2712322E+00 ( 7.381eV) - 0.2519378E+00 ( 6.856eV) - 0.2333670E+00 ( 6.350eV) - 0.2118427E+00 ( 5.765eV) - 0.2007984E+00 ( 5.464eV) - 0.1755941E+00 ( 4.778eV) - 0.1712209E+00 ( 4.659eV) - 0.1692421E+00 ( 4.605eV) - 0.1289863E+00 ( 3.510eV) - -0.7394382E-01 ( -2.012eV) - -0.8088588E-01 ( -2.201eV) - -0.1377812E+00 ( -3.749eV) - -0.1466177E+00 ( -3.990eV) - -0.1583576E+00 ( -4.309eV) - -0.1836705E+00 ( -4.998eV) - -0.1848917E+00 ( -5.031eV) - -0.2342369E+00 ( -6.374eV) - -0.2504371E+00 ( -6.815eV) - -0.2864121E+00 ( -7.794eV) - -0.2996045E+00 ( -8.153eV) - -0.4043727E+00 ( -11.004eV) - - Total PSPW energy : -0.2089076969E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308746E+01 - main loop : 0.119679E+02 - epilogue : 0.398700E-01 - total : 0.150952E+02 - cputime/step: 0.149599E+00 ( 80 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.100514E+00 0.125642E-02 - dot products : 0.210815E+01 0.263519E-01 - geodesic : 0.221138E+01 0.276422E-01 - ffm_dgemm : 0.449103E+00 0.561379E-02 - fmf_dgemm : 0.178772E+01 0.223465E-01 - m_diagonalize : 0.418382E-01 0.522977E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283835E+00 0.354794E-02 - local pseudopotentials : 0.710011E-03 0.887513E-05 - non-local pseudopotentials : 0.276404E+01 0.345505E-01 - hartree potentials : 0.103407E-01 0.129259E-03 - ion-ion interaction : 0.118150E+01 0.147687E-01 - structure factors : 0.882075E-01 0.110259E-02 - phase factors : 0.500679E-04 0.625849E-06 - masking and packing : 0.426980E+00 0.533724E-02 - queue fft : 0.382346E+01 0.477932E-01 - queue fft (serial) : 0.207188E+01 0.258985E-01 - queue fft (message passing): 0.145676E+01 0.182095E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:30:34 2011 <<< - Line search: - step= 0.50 grad=-3.5D-03 hess= 3.8D-02 energy= -208.907697 mode=bracket - new step= 0.05 predicted energy= -208.915421 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:30:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.179 gamma= 93.728 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561523 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:30:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110371E+03 -0.18664E-04 0.40606E-02 - 20 -0.2089110678E+03 -0.22960E-06 0.95979E-06 - 30 -0.2089110683E+03 -0.46524E-08 0.86176E-08 - 40 -0.2089110683E+03 -0.99462E-09 0.14387E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:30:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110683E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246121605E+02 ( 0.46794E+00/electron) - hartree energy : 0.4525302350E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5271037671E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015665464E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488239199E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445710023E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4140086301E+01 ( -0.86252E-01/electron) - V_Coul (planewave) : 0.9050604700E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815766224E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490752288E+00 - - orbital energies: - 0.6078954E+00 ( 16.542eV) - 0.5942162E+00 ( 16.170eV) - 0.5827229E+00 ( 15.857eV) - 0.5539824E+00 ( 15.075eV) - 0.5472039E+00 ( 14.890eV) - 0.5290368E+00 ( 14.396eV) - 0.5221571E+00 ( 14.209eV) - 0.5148874E+00 ( 14.011eV) - 0.4890915E+00 ( 13.309eV) - 0.4830057E+00 ( 13.143eV) - 0.4636749E+00 ( 12.617eV) - 0.4617227E+00 ( 12.564eV) - 0.4561281E+00 ( 12.412eV) - 0.4410734E+00 ( 12.002eV) - 0.4348368E+00 ( 11.833eV) - 0.4308338E+00 ( 11.724eV) - 0.4054458E+00 ( 11.033eV) - 0.4046161E+00 ( 11.010eV) - 0.3876212E+00 ( 10.548eV) - 0.3517865E+00 ( 9.573eV) - 0.3415573E+00 ( 9.294eV) - 0.3351691E+00 ( 9.120eV) - 0.3301353E+00 ( 8.984eV) - 0.3093569E+00 ( 8.418eV) - 0.3018823E+00 ( 8.215eV) - 0.2981464E+00 ( 8.113eV) - 0.2835220E+00 ( 7.715eV) - 0.2715525E+00 ( 7.389eV) - 0.2519960E+00 ( 6.857eV) - 0.2330174E+00 ( 6.341eV) - 0.2111624E+00 ( 5.746eV) - 0.2010498E+00 ( 5.471eV) - 0.1747970E+00 ( 4.757eV) - 0.1713319E+00 ( 4.662eV) - 0.1690564E+00 ( 4.600eV) - 0.1294059E+00 ( 3.521eV) - -0.7418316E-01 ( -2.019eV) - -0.8139223E-01 ( -2.215eV) - -0.1379424E+00 ( -3.754eV) - -0.1469877E+00 ( -4.000eV) - -0.1586847E+00 ( -4.318eV) - -0.1837476E+00 ( -5.000eV) - -0.1854671E+00 ( -5.047eV) - -0.2343454E+00 ( -6.377eV) - -0.2508947E+00 ( -6.827eV) - -0.2868568E+00 ( -7.806eV) - -0.2994944E+00 ( -8.150eV) - -0.4044732E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110683E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306905E+01 - main loop : 0.114745E+02 - epilogue : 0.399940E-01 - total : 0.145835E+02 - cputime/step: 0.149019E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.971293E-01 0.126142E-02 - dot products : 0.201701E+01 0.261949E-01 - geodesic : 0.208363E+01 0.270601E-01 - ffm_dgemm : 0.434244E+00 0.563953E-02 - fmf_dgemm : 0.170954E+01 0.222019E-01 - m_diagonalize : 0.404162E-01 0.524886E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.272837E+00 0.354333E-02 - local pseudopotentials : 0.744104E-03 0.966369E-05 - non-local pseudopotentials : 0.264656E+01 0.343709E-01 - hartree potentials : 0.977707E-02 0.126975E-03 - ion-ion interaction : 0.118088E+01 0.153362E-01 - structure factors : 0.869029E-01 0.112861E-02 - phase factors : 0.519753E-04 0.675003E-06 - masking and packing : 0.412911E+00 0.536248E-02 - queue fft : 0.366593E+01 0.476095E-01 - queue fft (serial) : 0.198082E+01 0.257250E-01 - queue fft (message passing): 0.139978E+01 0.181790E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:30:49 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:30:49 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561688 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:30:52 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153788E+03 -0.20827E-06 0.30509E-04 - 20 -0.2089153792E+03 -0.20854E-08 0.93024E-08 - 30 -0.2089153792E+03 -0.88306E-09 0.17614E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:31:00 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153792E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245779240E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525525184E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271058188E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015653004E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488319159E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445807792E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145885424E+01 ( -0.86373E-01/electron) - V_Coul (planewave) : 0.9051050369E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815796258E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491063408E+00 - - orbital energies: - 0.6076192E+00 ( 16.534eV) - 0.5942597E+00 ( 16.171eV) - 0.5826740E+00 ( 15.855eV) - 0.5540198E+00 ( 15.076eV) - 0.5473086E+00 ( 14.893eV) - 0.5289984E+00 ( 14.395eV) - 0.5220994E+00 ( 14.207eV) - 0.5146911E+00 ( 14.006eV) - 0.4889895E+00 ( 13.306eV) - 0.4829906E+00 ( 13.143eV) - 0.4635834E+00 ( 12.615eV) - 0.4615719E+00 ( 12.560eV) - 0.4560747E+00 ( 12.411eV) - 0.4410608E+00 ( 12.002eV) - 0.4346703E+00 ( 11.828eV) - 0.4307867E+00 ( 11.722eV) - 0.4054913E+00 ( 11.034eV) - 0.4046311E+00 ( 11.011eV) - 0.3875985E+00 ( 10.547eV) - 0.3516821E+00 ( 9.570eV) - 0.3415364E+00 ( 9.294eV) - 0.3350749E+00 ( 9.118eV) - 0.3301191E+00 ( 8.983eV) - 0.3092415E+00 ( 8.415eV) - 0.3017903E+00 ( 8.212eV) - 0.2981080E+00 ( 8.112eV) - 0.2834748E+00 ( 7.714eV) - 0.2715578E+00 ( 7.390eV) - 0.2519929E+00 ( 6.857eV) - 0.2329672E+00 ( 6.339eV) - 0.2111510E+00 ( 5.746eV) - 0.2010744E+00 ( 5.472eV) - 0.1746004E+00 ( 4.751eV) - 0.1713928E+00 ( 4.664eV) - 0.1690555E+00 ( 4.600eV) - 0.1294000E+00 ( 3.521eV) - -0.7414643E-01 ( -2.018eV) - -0.8139681E-01 ( -2.215eV) - -0.1379349E+00 ( -3.753eV) - -0.1469888E+00 ( -4.000eV) - -0.1586981E+00 ( -4.318eV) - -0.1837125E+00 ( -4.999eV) - -0.1854818E+00 ( -5.047eV) - -0.2343272E+00 ( -6.376eV) - -0.2509248E+00 ( -6.828eV) - -0.2868905E+00 ( -7.807eV) - -0.2994789E+00 ( -8.149eV) - -0.4044611E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153792E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307557E+01 - main loop : 0.778802E+01 - epilogue : 0.397420E-01 - total : 0.109033E+02 - cputime/step: 0.149770E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.664227E-01 0.127736E-02 - dot products : 0.136549E+01 0.262594E-01 - geodesic : 0.134523E+01 0.258699E-01 - ffm_dgemm : 0.281038E+00 0.540457E-02 - fmf_dgemm : 0.108893E+01 0.209410E-01 - m_diagonalize : 0.267904E-01 0.515200E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184479E+00 0.354767E-02 - local pseudopotentials : 0.615835E-03 0.118430E-04 - non-local pseudopotentials : 0.179593E+01 0.345372E-01 - hartree potentials : 0.691295E-02 0.132941E-03 - ion-ion interaction : 0.886352E+00 0.170452E-01 - structure factors : 0.634966E-01 0.122109E-02 - phase factors : 0.498295E-04 0.958259E-06 - masking and packing : 0.282519E+00 0.543306E-02 - queue fft : 0.245326E+01 0.471781E-01 - queue fft (serial) : 0.133430E+01 0.256596E-01 - queue fft (message passing): 0.925834E+00 0.178045E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:31:00 2011 <<< -warning: line search wanted E= -208.915421 found E= -208.911068 Backtracked to alpha= 0.01 - - -------- - Step 185 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14342406 5.14779688 3.38942590 - 2 Si 14.0000 3.98126073 6.25107338 6.97795324 - 3 Si 14.0000 1.04608520 10.10115122 4.23249302 - 4 Si 14.0000 4.07859959 1.29771904 6.13488611 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69309828 8.25746085 8.84321709 - 7 Mg 12.0000 4.43158651 3.14140941 1.52416204 - 8 O 8.0000 0.44030383 8.51882500 1.80248232 - 9 O 8.0000 4.68438095 2.88004526 8.56489681 - 10 O 8.0000 3.44395050 7.02902880 4.01030092 - 11 O 8.0000 1.68073428 4.36984146 6.35707821 - 12 O 8.0000 1.57023225 4.62878286 0.57655533 - 13 O 8.0000 3.55445254 6.77008740 9.79082381 - 14 O 8.0000 1.74216312 1.48432144 2.50538345 - 15 O 8.0000 3.38252167 9.91454882 7.86199569 - 16 O 8.0000 4.39887976 10.79213374 3.80320577 - 17 O 8.0000 0.72580502 0.60673652 6.56417336 - 18 O 8.0000 -0.00981830 7.70923286 5.77216088 - 19 O 8.0000 5.13450308 3.68963740 4.59521825 - 20 H 1.0000 4.72492575 7.45610840 2.46626745 - 21 H 1.0000 0.39975903 3.94276186 7.90111168 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.626 > - a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:31:00 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561688 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:31:00 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153792E+03 -0.44585E-09 0.35949E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:31:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153792E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245779175E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525525116E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271058178E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015653004E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488319154E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445807782E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145885315E+01 ( -0.86373E-01/electron) - V_Coul (planewave) : 0.9051050231E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815796244E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491063446E+00 - - orbital energies: - 0.6076191E+00 ( 16.534eV) - 0.5942597E+00 ( 16.171eV) - 0.5826741E+00 ( 15.855eV) - 0.5540197E+00 ( 15.076eV) - 0.5473086E+00 ( 14.893eV) - 0.5289984E+00 ( 14.395eV) - 0.5220994E+00 ( 14.207eV) - 0.5146911E+00 ( 14.006eV) - 0.4889895E+00 ( 13.306eV) - 0.4829906E+00 ( 13.143eV) - 0.4635834E+00 ( 12.615eV) - 0.4615719E+00 ( 12.560eV) - 0.4560747E+00 ( 12.411eV) - 0.4410608E+00 ( 12.002eV) - 0.4346703E+00 ( 11.828eV) - 0.4307867E+00 ( 11.722eV) - 0.4054913E+00 ( 11.034eV) - 0.4046311E+00 ( 11.011eV) - 0.3875985E+00 ( 10.547eV) - 0.3516821E+00 ( 9.570eV) - 0.3415364E+00 ( 9.294eV) - 0.3350749E+00 ( 9.118eV) - 0.3301190E+00 ( 8.983eV) - 0.3092414E+00 ( 8.415eV) - 0.3017903E+00 ( 8.212eV) - 0.2981080E+00 ( 8.112eV) - 0.2834748E+00 ( 7.714eV) - 0.2715578E+00 ( 7.390eV) - 0.2519929E+00 ( 6.857eV) - 0.2329672E+00 ( 6.339eV) - 0.2111510E+00 ( 5.746eV) - 0.2010745E+00 ( 5.472eV) - 0.1746003E+00 ( 4.751eV) - 0.1713928E+00 ( 4.664eV) - 0.1690555E+00 ( 4.600eV) - 0.1294000E+00 ( 3.521eV) - -0.7414643E-01 ( -2.018eV) - -0.8139677E-01 ( -2.215eV) - -0.1379348E+00 ( -3.753eV) - -0.1469888E+00 ( -4.000eV) - -0.1586981E+00 ( -4.318eV) - -0.1837126E+00 ( -4.999eV) - -0.1854818E+00 ( -5.047eV) - -0.2343273E+00 ( -6.376eV) - -0.2509248E+00 ( -6.828eV) - -0.2868905E+00 ( -7.807eV) - -0.2994789E+00 ( -8.149eV) - -0.4044612E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153792E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00159 0.00310 0.00344 ) - 2 Si ( 0.00159 -0.00310 -0.00344 ) - 3 Si ( 0.00335 -0.00162 -0.00562 ) - 4 Si ( -0.00335 0.00162 0.00562 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00097 0.00309 -0.00182 ) - 7 Mg ( 0.00097 -0.00309 0.00182 ) - 8 O ( 0.01423 0.00648 -0.01019 ) - 9 O ( -0.01423 -0.00648 0.01019 ) - 10 O ( 0.00697 0.01413 0.02764 ) - 11 O ( -0.00697 -0.01413 -0.02764 ) - 12 O ( -0.00730 0.00037 0.02215 ) - 13 O ( 0.00730 -0.00037 -0.02215 ) - 14 O ( -0.01062 -0.00414 0.00213 ) - 15 O ( 0.01062 0.00414 -0.00213 ) - 16 O ( -0.01495 0.00656 0.01759 ) - 17 O ( 0.01495 -0.00656 -0.01759 ) - 18 O ( -0.00436 -0.00401 0.00654 ) - 19 O ( 0.00436 0.00401 -0.00654 ) - 20 H ( 0.00338 0.00073 -0.00019 ) - 21 H ( -0.00338 -0.00073 0.00019 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.746715E-01 - |F|/nion = 0.355579E-02 - max|Fatom|= 0.318155E-01 ( 1.636eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03630 0.01795 -0.01414 ) - ( 0.02788 0.03016 -0.00548 ) - ( -0.01617 -0.00341 0.00381 ) - =================================================== - |S| = 0.62000E-01 - pressure = 0.234E-01 au - = 0.689E+01 Mbar - = 0.689E+03 GPa - = 0.680E+07 atm - - - dE/da = 0.03334 - dE/db = 0.02973 - dE/dc = 0.00535 - dE/dalpha = 0.06143 - dE/dbeta = 0.13275 - dE/dgamma = -0.20202 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224225E+00 - main loop : 0.554523E+01 - epilogue : 0.399230E-01 - total : 0.580938E+01 - cputime/step: 0.138631E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.358241E-01 0.895602E-02 - dot products : 0.332170E+00 0.830426E-01 - geodesic : 0.776358E-01 0.194089E-01 - ffm_dgemm : 0.142481E-01 0.356203E-02 - fmf_dgemm : 0.414095E-01 0.103524E-01 - m_diagonalize : 0.242281E-02 0.605702E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141928E-01 0.354820E-02 - local pseudopotentials : 0.526500E-02 0.131625E-02 - non-local pseudopotentials : 0.508547E+00 0.127137E+00 - hartree potentials : 0.589132E-03 0.147283E-03 - ion-ion interaction : 0.123853E+01 0.309632E+00 - structure factors : 0.323400E-01 0.808501E-02 - phase factors : 0.610352E-04 0.152588E-04 - masking and packing : 0.501027E-01 0.125257E-01 - queue fft : 0.189414E+00 0.473536E-01 - queue fft (serial) : 0.103351E+00 0.258377E-01 - queue fft (message passing): 0.714278E-01 0.178570E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:31:06 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 185 -208.91537917 -4.1D-05 0.26366 0.08345 0.00002 0.00013 13225.7 - ok ok - - Forcing step in negative mode 1 eval=-5.4D+00 grad= 3.5D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.1D+00 grad= 3.0D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-4.9D-01 grad=-1.4D-02 step= 2.8D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:31:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982858837420 48.00000000000001 1.7141162580003311E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.626 -0.306 0.630 > - a2=< -0.250 11.236 0.113 > - a3=< -1.248 0.457 9.615 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.663 b= 11.239 c= 9.706 - alpha= 86.565 beta= 92.088 gamma= 93.841 - omega= 723.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1660 waves 1660 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562265 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:31:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088987362E+03 -0.35930E-04 0.75418E-02 - 20 -0.2088987994E+03 -0.44076E-06 0.20789E-05 - 30 -0.2088988003E+03 -0.82917E-08 0.16092E-07 - 40 -0.2088988003E+03 -0.85238E-09 0.31617E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:31:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088988003E+03 ( -0.99476E+01/ion) - total orbital energy: 0.2257372031E+02 ( 0.47029E+00/electron) - hartree energy : 0.4522989286E+02 ( 0.94229E+00/electron) - exc-corr energy : -0.5273841918E+02 ( -0.10987E+01/electron) - ion-ion energy : -0.2016979847E+03 ( -0.96047E+01/ion) - - kinetic (planewave) : 0.1489507433E+03 ( 0.31031E+01/electron) - V_local (planewave) : -0.1444901254E+03 ( -0.30102E+01/electron) - V_nl (planewave) : -0.4152907138E+01 ( -0.86519E-01/electron) - V_Coul (planewave) : 0.9045978572E+02 ( 0.18846E+01/electron) - V_xc. (planewave) : -0.6819377616E+02 ( -0.14207E+01/electron) - Virial Coefficient : -0.8484484212E+00 - - orbital energies: - 0.6105974E+00 ( 16.615eV) - 0.5954787E+00 ( 16.204eV) - 0.5845496E+00 ( 15.907eV) - 0.5553439E+00 ( 15.112eV) - 0.5480398E+00 ( 14.913eV) - 0.5302159E+00 ( 14.428eV) - 0.5250188E+00 ( 14.287eV) - 0.5176302E+00 ( 14.086eV) - 0.4902362E+00 ( 13.340eV) - 0.4847158E+00 ( 13.190eV) - 0.4657757E+00 ( 12.675eV) - 0.4637717E+00 ( 12.620eV) - 0.4583573E+00 ( 12.473eV) - 0.4407836E+00 ( 11.994eV) - 0.4366198E+00 ( 11.881eV) - 0.4308835E+00 ( 11.725eV) - 0.4062977E+00 ( 11.056eV) - 0.4058667E+00 ( 11.044eV) - 0.3883700E+00 ( 10.568eV) - 0.3528329E+00 ( 9.601eV) - 0.3432415E+00 ( 9.340eV) - 0.3354872E+00 ( 9.129eV) - 0.3313988E+00 ( 9.018eV) - 0.3114392E+00 ( 8.475eV) - 0.3038235E+00 ( 8.268eV) - 0.2996941E+00 ( 8.155eV) - 0.2839724E+00 ( 7.727eV) - 0.2717226E+00 ( 7.394eV) - 0.2525597E+00 ( 6.873eV) - 0.2338167E+00 ( 6.363eV) - 0.2129162E+00 ( 5.794eV) - 0.2013683E+00 ( 5.480eV) - 0.1762284E+00 ( 4.795eV) - 0.1718952E+00 ( 4.678eV) - 0.1698613E+00 ( 4.622eV) - 0.1294121E+00 ( 3.522eV) - -0.7298066E-01 ( -1.986eV) - -0.7914125E-01 ( -2.154eV) - -0.1372769E+00 ( -3.736eV) - -0.1459201E+00 ( -3.971eV) - -0.1575060E+00 ( -4.286eV) - -0.1830332E+00 ( -4.981eV) - -0.1843850E+00 ( -5.017eV) - -0.2336295E+00 ( -6.357eV) - -0.2499628E+00 ( -6.802eV) - -0.2862478E+00 ( -7.789eV) - -0.2989416E+00 ( -8.135eV) - -0.4043377E+00 ( -11.003eV) - - Total PSPW energy : -0.2088988003E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308090E+01 - main loop : 0.120498E+02 - epilogue : 0.397270E-01 - total : 0.151705E+02 - cputime/step: 0.145179E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104390E+00 0.125772E-02 - dot products : 0.218665E+01 0.263452E-01 - geodesic : 0.222384E+01 0.267933E-01 - ffm_dgemm : 0.461145E+00 0.555597E-02 - fmf_dgemm : 0.178811E+01 0.215435E-01 - m_diagonalize : 0.432866E-01 0.521525E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293958E+00 0.354167E-02 - local pseudopotentials : 0.818968E-03 0.986708E-05 - non-local pseudopotentials : 0.272155E+01 0.327897E-01 - hartree potentials : 0.108240E-01 0.130409E-03 - ion-ion interaction : 0.118079E+01 0.142264E-01 - structure factors : 0.901303E-01 0.108591E-02 - phase factors : 0.479221E-04 0.577375E-06 - masking and packing : 0.440946E+00 0.531260E-02 - queue fft : 0.387642E+01 0.467038E-01 - queue fft (serial) : 0.211593E+01 0.254932E-01 - queue fft (message passing): 0.147735E+01 0.177993E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:31:21 2011 <<< - Line search: - step= 0.90 grad=-3.7D-03 hess= 2.5D-02 energy= -208.898800 mode=bracket - new step= 0.08 predicted energy= -208.915517 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:31:21 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.588 beta= 92.173 gamma= 93.736 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561727 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:31:24 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089069988E+03 -0.33217E-04 0.63258E-02 - 20 -0.2089070561E+03 -0.40502E-06 0.19197E-05 - 30 -0.2089070569E+03 -0.76321E-08 0.15160E-07 - 40 -0.2089070569E+03 -0.79558E-09 0.29045E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:31:36 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089070569E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246880093E+02 ( 0.46810E+00/electron) - hartree energy : 0.4524689557E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5271161664E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015765814E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488236853E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445539246E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4135515227E+01 ( -0.86157E-01/electron) - V_Coul (planewave) : 0.9049379114E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815923569E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490240254E+00 - - orbital energies: - 0.6078885E+00 ( 16.542eV) - 0.5942647E+00 ( 16.171eV) - 0.5827692E+00 ( 15.858eV) - 0.5539981E+00 ( 15.075eV) - 0.5472269E+00 ( 14.891eV) - 0.5290478E+00 ( 14.396eV) - 0.5222704E+00 ( 14.212eV) - 0.5151289E+00 ( 14.017eV) - 0.4893692E+00 ( 13.317eV) - 0.4835568E+00 ( 13.158eV) - 0.4637277E+00 ( 12.619eV) - 0.4618805E+00 ( 12.569eV) - 0.4564106E+00 ( 12.420eV) - 0.4411659E+00 ( 12.005eV) - 0.4349901E+00 ( 11.837eV) - 0.4308511E+00 ( 11.724eV) - 0.4055938E+00 ( 11.037eV) - 0.4047078E+00 ( 11.013eV) - 0.3876985E+00 ( 10.550eV) - 0.3518699E+00 ( 9.575eV) - 0.3416135E+00 ( 9.296eV) - 0.3352202E+00 ( 9.122eV) - 0.3302009E+00 ( 8.985eV) - 0.3094063E+00 ( 8.419eV) - 0.3019382E+00 ( 8.216eV) - 0.2982091E+00 ( 8.115eV) - 0.2835702E+00 ( 7.716eV) - 0.2716192E+00 ( 7.391eV) - 0.2520138E+00 ( 6.858eV) - 0.2331516E+00 ( 6.344eV) - 0.2112315E+00 ( 5.748eV) - 0.2010636E+00 ( 5.471eV) - 0.1748781E+00 ( 4.759eV) - 0.1713827E+00 ( 4.664eV) - 0.1691550E+00 ( 4.603eV) - 0.1294221E+00 ( 3.522eV) - -0.7415989E-01 ( -2.018eV) - -0.8128406E-01 ( -2.212eV) - -0.1379400E+00 ( -3.754eV) - -0.1469625E+00 ( -3.999eV) - -0.1586486E+00 ( -4.317eV) - -0.1836995E+00 ( -4.999eV) - -0.1854327E+00 ( -5.046eV) - -0.2343346E+00 ( -6.377eV) - -0.2508461E+00 ( -6.826eV) - -0.2868573E+00 ( -7.806eV) - -0.2994536E+00 ( -8.149eV) - -0.4044727E+00 ( -11.006eV) - - Total PSPW energy : -0.2089070569E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306907E+01 - main loop : 0.124539E+02 - epilogue : 0.399849E-01 - total : 0.155630E+02 - cputime/step: 0.150047E+00 ( 83 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104224E+00 0.125571E-02 - dot products : 0.223785E+01 0.269621E-01 - geodesic : 0.240060E+01 0.289228E-01 - ffm_dgemm : 0.461556E+00 0.556092E-02 - fmf_dgemm : 0.184464E+01 0.222246E-01 - m_diagonalize : 0.429642E-01 0.517641E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294495E+00 0.354813E-02 - local pseudopotentials : 0.607014E-03 0.731342E-05 - non-local pseudopotentials : 0.285776E+01 0.344309E-01 - hartree potentials : 0.107868E-01 0.129961E-03 - ion-ion interaction : 0.118090E+01 0.142277E-01 - structure factors : 0.896959E-01 0.108067E-02 - phase factors : 0.510216E-04 0.614718E-06 - masking and packing : 0.442455E+00 0.533078E-02 - queue fft : 0.396380E+01 0.477566E-01 - queue fft (serial) : 0.214778E+01 0.258769E-01 - queue fft (message passing): 0.150984E+01 0.181909E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:31:36 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:31:36 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.179 gamma= 93.728 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561698 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:31:39 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110165E+03 -0.20882E-06 0.33772E-04 - 20 -0.2089110168E+03 -0.28333E-08 0.10911E-07 - 30 -0.2089110168E+03 -0.71844E-09 0.45856E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:31:48 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110168E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246117186E+02 ( 0.46794E+00/electron) - hartree energy : 0.4525136073E+02 ( 0.94274E+00/electron) - exc-corr energy : -0.5271041114E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015681244E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488240257E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445679905E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4139877204E+01 ( -0.86247E-01/electron) - V_Coul (planewave) : 0.9050272146E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815770758E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490756331E+00 - - orbital energies: - 0.6078434E+00 ( 16.540eV) - 0.5942331E+00 ( 16.170eV) - 0.5827246E+00 ( 15.857eV) - 0.5539841E+00 ( 15.075eV) - 0.5472191E+00 ( 14.891eV) - 0.5290783E+00 ( 14.397eV) - 0.5221366E+00 ( 14.208eV) - 0.5148747E+00 ( 14.011eV) - 0.4891257E+00 ( 13.310eV) - 0.4830229E+00 ( 13.144eV) - 0.4636126E+00 ( 12.616eV) - 0.4616786E+00 ( 12.563eV) - 0.4561335E+00 ( 12.412eV) - 0.4411166E+00 ( 12.003eV) - 0.4348281E+00 ( 11.832eV) - 0.4308655E+00 ( 11.725eV) - 0.4054403E+00 ( 11.033eV) - 0.4046219E+00 ( 11.010eV) - 0.3876412E+00 ( 10.548eV) - 0.3517732E+00 ( 9.572eV) - 0.3415522E+00 ( 9.294eV) - 0.3352203E+00 ( 9.122eV) - 0.3301382E+00 ( 8.984eV) - 0.3092673E+00 ( 8.416eV) - 0.3018418E+00 ( 8.214eV) - 0.2981344E+00 ( 8.113eV) - 0.2835387E+00 ( 7.716eV) - 0.2715807E+00 ( 7.390eV) - 0.2520092E+00 ( 6.858eV) - 0.2330130E+00 ( 6.341eV) - 0.2111442E+00 ( 5.746eV) - 0.2010740E+00 ( 5.472eV) - 0.1747647E+00 ( 4.756eV) - 0.1713523E+00 ( 4.663eV) - 0.1690612E+00 ( 4.600eV) - 0.1294359E+00 ( 3.522eV) - -0.7417846E-01 ( -2.019eV) - -0.8138447E-01 ( -2.215eV) - -0.1379387E+00 ( -3.754eV) - -0.1469994E+00 ( -4.000eV) - -0.1586875E+00 ( -4.318eV) - -0.1837379E+00 ( -5.000eV) - -0.1854874E+00 ( -5.047eV) - -0.2343419E+00 ( -6.377eV) - -0.2509086E+00 ( -6.828eV) - -0.2868787E+00 ( -7.806eV) - -0.2994753E+00 ( -8.149eV) - -0.4044780E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110168E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307063E+01 - main loop : 0.843049E+01 - epilogue : 0.401950E-01 - total : 0.115413E+02 - cputime/step: 0.150545E+00 ( 56 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.714810E-01 0.127645E-02 - dot products : 0.151005E+01 0.269652E-01 - geodesic : 0.156704E+01 0.279828E-01 - ffm_dgemm : 0.294261E+00 0.525465E-02 - fmf_dgemm : 0.117491E+01 0.209805E-01 - m_diagonalize : 0.278156E-01 0.496707E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.198395E+00 0.354276E-02 - local pseudopotentials : 0.972033E-03 0.173577E-04 - non-local pseudopotentials : 0.193134E+01 0.344882E-01 - hartree potentials : 0.695109E-02 0.124127E-03 - ion-ion interaction : 0.886164E+00 0.158244E-01 - structure factors : 0.644960E-01 0.115172E-02 - phase factors : 0.510216E-04 0.911100E-06 - masking and packing : 0.304307E+00 0.543406E-02 - queue fft : 0.266444E+01 0.475793E-01 - queue fft (serial) : 0.143971E+01 0.257092E-01 - queue fft (message passing): 0.101782E+01 0.181754E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:31:48 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:31:48 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561679 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:31:51 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200245E+03 -0.31792E-06 0.27804E-04 - 20 -0.2089200250E+03 -0.30591E-08 0.13710E-07 - 30 -0.2089200250E+03 -0.80320E-09 0.42162E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:31:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200250E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245466772E+02 ( 0.46781E+00/electron) - hartree energy : 0.4525976241E+02 ( 0.94291E+00/electron) - exc-corr energy : -0.5271099198E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015624739E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488410636E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445956808E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151704394E+01 ( -0.86494E-01/electron) - V_Coul (planewave) : 0.9051952482E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815853555E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491366081E+00 - - orbital energies: - 0.6073722E+00 ( 16.528eV) - 0.5941366E+00 ( 16.167eV) - 0.5827496E+00 ( 15.858eV) - 0.5539209E+00 ( 15.073eV) - 0.5471780E+00 ( 14.890eV) - 0.5286013E+00 ( 14.384eV) - 0.5219068E+00 ( 14.202eV) - 0.5146892E+00 ( 14.006eV) - 0.4890483E+00 ( 13.308eV) - 0.4830155E+00 ( 13.144eV) - 0.4635498E+00 ( 12.614eV) - 0.4615200E+00 ( 12.559eV) - 0.4561578E+00 ( 12.413eV) - 0.4411444E+00 ( 12.004eV) - 0.4346433E+00 ( 11.827eV) - 0.4308163E+00 ( 11.723eV) - 0.4054896E+00 ( 11.034eV) - 0.4046329E+00 ( 11.011eV) - 0.3875946E+00 ( 10.547eV) - 0.3517436E+00 ( 9.572eV) - 0.3414693E+00 ( 9.292eV) - 0.3350564E+00 ( 9.117eV) - 0.3300966E+00 ( 8.982eV) - 0.3091005E+00 ( 8.411eV) - 0.3016767E+00 ( 8.209eV) - 0.2979566E+00 ( 8.108eV) - 0.2834418E+00 ( 7.713eV) - 0.2714899E+00 ( 7.388eV) - 0.2519391E+00 ( 6.856eV) - 0.2330102E+00 ( 6.341eV) - 0.2111063E+00 ( 5.745eV) - 0.2009889E+00 ( 5.469eV) - 0.1745578E+00 ( 4.750eV) - 0.1714089E+00 ( 4.664eV) - 0.1690040E+00 ( 4.599eV) - 0.1293893E+00 ( 3.521eV) - -0.7408484E-01 ( -2.016eV) - -0.8134987E-01 ( -2.214eV) - -0.1378677E+00 ( -3.752eV) - -0.1469660E+00 ( -3.999eV) - -0.1586554E+00 ( -4.317eV) - -0.1837532E+00 ( -5.000eV) - -0.1854954E+00 ( -5.048eV) - -0.2342959E+00 ( -6.376eV) - -0.2509466E+00 ( -6.829eV) - -0.2868646E+00 ( -7.806eV) - -0.2994983E+00 ( -8.150eV) - -0.4044914E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200250E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307884E+01 - main loop : 0.784377E+01 - epilogue : 0.397551E-01 - total : 0.109624E+02 - cputime/step: 0.150842E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.673048E-01 0.129432E-02 - dot products : 0.135917E+01 0.261378E-01 - geodesic : 0.137567E+01 0.264552E-01 - ffm_dgemm : 0.295242E+00 0.567772E-02 - fmf_dgemm : 0.114686E+01 0.220549E-01 - m_diagonalize : 0.278950E-01 0.536442E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184586E+00 0.354974E-02 - local pseudopotentials : 0.598192E-03 0.115037E-04 - non-local pseudopotentials : 0.178172E+01 0.342639E-01 - hartree potentials : 0.696349E-02 0.133913E-03 - ion-ion interaction : 0.885822E+00 0.170350E-01 - structure factors : 0.626581E-01 0.120496E-02 - phase factors : 0.479221E-04 0.921580E-06 - masking and packing : 0.283303E+00 0.544813E-02 - queue fft : 0.248306E+01 0.477511E-01 - queue fft (serial) : 0.133765E+01 0.257240E-01 - queue fft (message passing): 0.949493E+00 0.182595E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:31:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:31:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.720 - alpha= 86.592 beta= 92.187 gamma= 93.719 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561660 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:32:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199108E+03 -0.60054E-07 0.13062E-04 - 20 -0.2089199109E+03 -0.75914E-09 0.34152E-08 - 30 -0.2089199109E+03 -0.49673E-09 0.27164E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:32:09 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199109E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245001525E+02 ( 0.46771E+00/electron) - hartree energy : 0.4526027666E+02 ( 0.94292E+00/electron) - exc-corr energy : -0.5270969023E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015568134E+03 ( -0.95979E+01/ion) - - kinetic (planewave) : 0.1488341610E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445976501E+03 ( -0.30125E+01/electron) - V_nl (planewave) : -0.4150194808E+01 ( -0.86462E-01/electron) - V_Coul (planewave) : 0.9052055332E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815685416E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491608707E+00 - - orbital energies: - 0.6072623E+00 ( 16.525eV) - 0.5940729E+00 ( 16.166eV) - 0.5826703E+00 ( 15.855eV) - 0.5538615E+00 ( 15.071eV) - 0.5471368E+00 ( 14.888eV) - 0.5285621E+00 ( 14.383eV) - 0.5217929E+00 ( 14.199eV) - 0.5145744E+00 ( 14.002eV) - 0.4890162E+00 ( 13.307eV) - 0.4829673E+00 ( 13.142eV) - 0.4634624E+00 ( 12.612eV) - 0.4614319E+00 ( 12.556eV) - 0.4560700E+00 ( 12.410eV) - 0.4411607E+00 ( 12.005eV) - 0.4345716E+00 ( 11.825eV) - 0.4308227E+00 ( 11.723eV) - 0.4054570E+00 ( 11.033eV) - 0.4045816E+00 ( 11.009eV) - 0.3875626E+00 ( 10.546eV) - 0.3517038E+00 ( 9.570eV) - 0.3413980E+00 ( 9.290eV) - 0.3350581E+00 ( 9.117eV) - 0.3300439E+00 ( 8.981eV) - 0.3090082E+00 ( 8.409eV) - 0.3015960E+00 ( 8.207eV) - 0.2978898E+00 ( 8.106eV) - 0.2834224E+00 ( 7.712eV) - 0.2714855E+00 ( 7.388eV) - 0.2519144E+00 ( 6.855eV) - 0.2329779E+00 ( 6.340eV) - 0.2110340E+00 ( 5.743eV) - 0.2009783E+00 ( 5.469eV) - 0.1745051E+00 ( 4.749eV) - 0.1713841E+00 ( 4.664eV) - 0.1689727E+00 ( 4.598eV) - 0.1293965E+00 ( 3.521eV) - -0.7414273E-01 ( -2.018eV) - -0.8145284E-01 ( -2.216eV) - -0.1378998E+00 ( -3.752eV) - -0.1470154E+00 ( -4.001eV) - -0.1587060E+00 ( -4.319eV) - -0.1837884E+00 ( -5.001eV) - -0.1855483E+00 ( -5.049eV) - -0.2343300E+00 ( -6.376eV) - -0.2509918E+00 ( -6.830eV) - -0.2868974E+00 ( -7.807eV) - -0.2995240E+00 ( -8.151eV) - -0.4045015E+00 ( -11.007eV) - - Total PSPW energy : -0.2089199109E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307165E+01 - main loop : 0.742634E+01 - epilogue : 0.402939E-01 - total : 0.105383E+02 - cputime/step: 0.154715E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.626407E-01 0.130501E-02 - dot products : 0.131255E+01 0.273448E-01 - geodesic : 0.136231E+01 0.283814E-01 - ffm_dgemm : 0.269841E+00 0.562169E-02 - fmf_dgemm : 0.104695E+01 0.218115E-01 - m_diagonalize : 0.253942E-01 0.529046E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170244E+00 0.354675E-02 - local pseudopotentials : 0.631094E-03 0.131478E-04 - non-local pseudopotentials : 0.166468E+01 0.346808E-01 - hartree potentials : 0.643063E-02 0.133971E-03 - ion-ion interaction : 0.885731E+00 0.184527E-01 - structure factors : 0.608487E-01 0.126768E-02 - phase factors : 0.531673E-04 0.110765E-05 - masking and packing : 0.263090E+00 0.548103E-02 - queue fft : 0.229231E+01 0.477564E-01 - queue fft (serial) : 0.123382E+01 0.257046E-01 - queue fft (message passing): 0.878168E+00 0.182952E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:32:09 2011 <<< -warning: line search wanted E= -208.915517 found E= -208.907057 Flipped sign to alpha=-0.02 - - -------- - Step 186 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14336552 5.14772282 3.38938024 - 2 Si 14.0000 3.98124648 6.25138127 6.97820517 - 3 Si 14.0000 1.04603461 10.10129115 4.23264440 - 4 Si 14.0000 4.07857740 1.29781294 6.13494101 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69289032 8.25764232 8.84347785 - 7 Mg 12.0000 4.43172169 3.14146177 1.52410756 - 8 O 8.0000 0.44029894 8.51890624 1.80265136 - 9 O 8.0000 4.68431307 2.88019785 8.56493406 - 10 O 8.0000 3.44365032 7.02896842 4.01035101 - 11 O 8.0000 1.68096168 4.37013567 6.35723440 - 12 O 8.0000 1.57020596 4.62867769 0.57628231 - 13 O 8.0000 3.55440605 6.77042640 9.79130311 - 14 O 8.0000 1.74227319 1.48427664 2.50535787 - 15 O 8.0000 3.38233882 9.91482745 7.86222755 - 16 O 8.0000 4.39934063 10.79229379 3.80324412 - 17 O 8.0000 0.72527138 0.60681030 6.56434129 - 18 O 8.0000 -0.00984048 7.70948321 5.77224964 - 19 O 8.0000 5.13445249 3.68962088 4.59533578 - 20 H 1.0000 4.72498478 7.45644683 2.46642709 - 21 H 1.0000 0.39962723 3.94265726 7.90115833 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:32:09 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.724 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561679 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:32:12 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200249E+03 -0.60165E-07 0.13062E-04 - 20 -0.2089200250E+03 -0.68704E-09 0.33211E-08 - 30 -0.2089200250E+03 -0.44624E-09 0.24426E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:32:20 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200250E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245467134E+02 ( 0.46781E+00/electron) - hartree energy : 0.4525976645E+02 ( 0.94291E+00/electron) - exc-corr energy : -0.5271099307E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015624739E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488410653E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445956861E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151703731E+01 ( -0.86494E-01/electron) - V_Coul (planewave) : 0.9051953291E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815853706E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491365855E+00 - - orbital energies: - 0.6073716E+00 ( 16.528eV) - 0.5941368E+00 ( 16.167eV) - 0.5827497E+00 ( 15.858eV) - 0.5539207E+00 ( 15.073eV) - 0.5471781E+00 ( 14.890eV) - 0.5286016E+00 ( 14.384eV) - 0.5219070E+00 ( 14.202eV) - 0.5146895E+00 ( 14.006eV) - 0.4890482E+00 ( 13.308eV) - 0.4830153E+00 ( 13.144eV) - 0.4635499E+00 ( 12.614eV) - 0.4615200E+00 ( 12.559eV) - 0.4561581E+00 ( 12.413eV) - 0.4411444E+00 ( 12.004eV) - 0.4346432E+00 ( 11.827eV) - 0.4308162E+00 ( 11.723eV) - 0.4054897E+00 ( 11.034eV) - 0.4046332E+00 ( 11.011eV) - 0.3875947E+00 ( 10.547eV) - 0.3517439E+00 ( 9.572eV) - 0.3414691E+00 ( 9.292eV) - 0.3350565E+00 ( 9.117eV) - 0.3300966E+00 ( 8.982eV) - 0.3091004E+00 ( 8.411eV) - 0.3016765E+00 ( 8.209eV) - 0.2979571E+00 ( 8.108eV) - 0.2834419E+00 ( 7.713eV) - 0.2714900E+00 ( 7.388eV) - 0.2519389E+00 ( 6.856eV) - 0.2330104E+00 ( 6.341eV) - 0.2111064E+00 ( 5.745eV) - 0.2009893E+00 ( 5.469eV) - 0.1745578E+00 ( 4.750eV) - 0.1714086E+00 ( 4.664eV) - 0.1690037E+00 ( 4.599eV) - 0.1293892E+00 ( 3.521eV) - -0.7408502E-01 ( -2.016eV) - -0.8134943E-01 ( -2.214eV) - -0.1378674E+00 ( -3.752eV) - -0.1469661E+00 ( -3.999eV) - -0.1586554E+00 ( -4.317eV) - -0.1837534E+00 ( -5.000eV) - -0.1854952E+00 ( -5.048eV) - -0.2342962E+00 ( -6.376eV) - -0.2509464E+00 ( -6.829eV) - -0.2868641E+00 ( -7.806eV) - -0.2994983E+00 ( -8.150eV) - -0.4044915E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200250E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00045 0.00366 0.00348 ) - 2 Si ( 0.00045 -0.00366 -0.00348 ) - 3 Si ( 0.00286 -0.00178 -0.00569 ) - 4 Si ( -0.00286 0.00178 0.00569 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00089 0.00310 -0.00181 ) - 7 Mg ( 0.00089 -0.00310 0.00181 ) - 8 O ( 0.01302 0.00574 -0.01036 ) - 9 O ( -0.01302 -0.00574 0.01036 ) - 10 O ( 0.00012 0.01076 0.02681 ) - 11 O ( -0.00012 -0.01076 -0.02681 ) - 12 O ( -0.01302 -0.00238 0.02147 ) - 13 O ( 0.01302 0.00238 -0.02147 ) - 14 O ( -0.01218 -0.00500 0.00194 ) - 15 O ( 0.01218 0.00500 -0.00194 ) - 16 O ( -0.01105 0.00881 0.01803 ) - 17 O ( 0.01105 -0.00881 -0.01803 ) - 18 O ( 0.00078 -0.00157 0.00722 ) - 19 O ( -0.00078 0.00157 -0.00722 ) - 20 H ( 0.00346 0.00076 -0.00024 ) - 21 H ( -0.00346 -0.00076 0.00024 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.725747E-01 - |F|/nion = 0.345594E-02 - max|Fatom|= 0.288940E-01 ( 1.486eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03423 0.01721 -0.01420 ) - ( 0.02672 0.03023 -0.00550 ) - ( -0.01637 -0.00352 0.00434 ) - =================================================== - |S| = 0.60224E-01 - pressure = 0.229E-01 au - = 0.675E+01 Mbar - = 0.675E+03 GPa - = 0.666E+07 atm - - - dE/da = 0.03130 - dE/db = 0.02982 - dE/dc = 0.00589 - dE/dalpha = 0.06186 - dE/dbeta = 0.13269 - dE/dgamma = -0.19369 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307607E+01 - main loop : 0.120281E+02 - epilogue : 0.395751E-01 - total : 0.151437E+02 - cputime/step: 0.250585E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.897143E-01 0.186905E-02 - dot products : 0.151702E+01 0.316046E-01 - geodesic : 0.136101E+01 0.283544E-01 - ffm_dgemm : 0.269117E+00 0.560660E-02 - fmf_dgemm : 0.104622E+01 0.217963E-01 - m_diagonalize : 0.254219E-01 0.529622E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170286E+00 0.354763E-02 - local pseudopotentials : 0.557280E-02 0.116100E-03 - non-local pseudopotentials : 0.197343E+01 0.411132E-01 - hartree potentials : 0.652266E-02 0.135889E-03 - ion-ion interaction : 0.182985E+01 0.381219E-01 - structure factors : 0.774393E-01 0.161332E-02 - phase factors : 0.479221E-04 0.998378E-06 - masking and packing : 0.278066E+00 0.579304E-02 - queue fft : 0.229221E+01 0.477543E-01 - queue fft (serial) : 0.123429E+01 0.257143E-01 - queue fft (message passing): 0.877218E+00 0.182754E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:32:25 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 186 -208.92002505 -4.6D-03 0.26285 0.08164 0.00006 0.00036 13304.6 - ok ok - - Forcing step in negative mode 1 eval=-1.3D+03 grad=-9.1D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-6.1D+00 grad= 3.2D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.3D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.2D-01 grad=-1.4D-02 step= 2.6D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:32:25 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99960317407636 48.00000000000000 3.9682592364442826E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.623 -0.313 0.630 > - a2=< -0.256 11.232 0.113 > - a3=< -1.239 0.459 9.600 > - reciprocal: b1=< 0.938 0.020 0.120 > - b2=< 0.029 0.560 -0.023 > - b3=< -0.062 -0.008 0.647 > - lattice: a= 6.660 b= 11.236 c= 9.691 - alpha= 86.544 beta= 92.048 gamma= 93.935 - omega= 721.7 - - density cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62577356 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:32:28 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088703944E+03 -0.99972E-04 0.21672E-01 - 20 -0.2088705657E+03 -0.12317E-05 0.56466E-05 - 30 -0.2088705681E+03 -0.25340E-07 0.42488E-07 - 40 -0.2088705681E+03 -0.50784E-09 0.12739E-08 - 50 -0.2088705681E+03 -0.33668E-09 0.13804E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:32:41 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088705681E+03 ( -0.99462E+01/ion) - total orbital energy: 0.2269962493E+02 ( 0.47291E+00/electron) - hartree energy : 0.4520092117E+02 ( 0.94169E+00/electron) - exc-corr energy : -0.5276064583E+02 ( -0.10992E+01/electron) - ion-ion energy : -0.2018309031E+03 ( -0.96110E+01/ion) - - kinetic (planewave) : 0.1490262839E+03 ( 0.31047E+01/electron) - V_local (planewave) : -0.1443633075E+03 ( -0.30076E+01/electron) - V_nl (planewave) : -0.4142916840E+01 ( -0.86311E-01/electron) - V_Coul (planewave) : 0.9040184234E+02 ( 0.18834E+01/electron) - V_xc. (planewave) : -0.6822227698E+02 ( -0.14213E+01/electron) - Virial Coefficient : -0.8476803934E+00 - - orbital energies: - 0.6132545E+00 ( 16.688eV) - 0.5965564E+00 ( 16.233eV) - 0.5862379E+00 ( 15.952eV) - 0.5569772E+00 ( 15.156eV) - 0.5491282E+00 ( 14.943eV) - 0.5305407E+00 ( 14.437eV) - 0.5271717E+00 ( 14.345eV) - 0.5199458E+00 ( 14.149eV) - 0.4934384E+00 ( 13.427eV) - 0.4870203E+00 ( 13.253eV) - 0.4682067E+00 ( 12.741eV) - 0.4660204E+00 ( 12.681eV) - 0.4606381E+00 ( 12.535eV) - 0.4415337E+00 ( 12.015eV) - 0.4382228E+00 ( 11.925eV) - 0.4315535E+00 ( 11.743eV) - 0.4078247E+00 ( 11.098eV) - 0.4074570E+00 ( 11.088eV) - 0.3893870E+00 ( 10.596eV) - 0.3545042E+00 ( 9.647eV) - 0.3446572E+00 ( 9.379eV) - 0.3358245E+00 ( 9.138eV) - 0.3326935E+00 ( 9.053eV) - 0.3143944E+00 ( 8.555eV) - 0.3061669E+00 ( 8.331eV) - 0.3007360E+00 ( 8.184eV) - 0.2846460E+00 ( 7.746eV) - 0.2722171E+00 ( 7.407eV) - 0.2533916E+00 ( 6.895eV) - 0.2354374E+00 ( 6.407eV) - 0.2142836E+00 ( 5.831eV) - 0.2015472E+00 ( 5.484eV) - 0.1774733E+00 ( 4.829eV) - 0.1721011E+00 ( 4.683eV) - 0.1709305E+00 ( 4.651eV) - 0.1294119E+00 ( 3.522eV) - -0.7186023E-01 ( -1.955eV) - -0.7781640E-01 ( -2.118eV) - -0.1359934E+00 ( -3.701eV) - -0.1446273E+00 ( -3.936eV) - -0.1564828E+00 ( -4.258eV) - -0.1824031E+00 ( -4.963eV) - -0.1828744E+00 ( -4.976eV) - -0.2328331E+00 ( -6.336eV) - -0.2487766E+00 ( -6.770eV) - -0.2851823E+00 ( -7.760eV) - -0.2989509E+00 ( -8.135eV) - -0.4039185E+00 ( -10.991eV) - - Total PSPW energy : -0.2088705681E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308015E+01 - main loop : 0.139707E+02 - epilogue : 0.401821E-01 - total : 0.170910E+02 - cputime/step: 0.147060E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118377E+00 0.124608E-02 - dot products : 0.251527E+01 0.264766E-01 - geodesic : 0.262252E+01 0.276054E-01 - ffm_dgemm : 0.518145E+00 0.545416E-02 - fmf_dgemm : 0.202320E+01 0.212968E-01 - m_diagonalize : 0.486062E-01 0.511644E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336896E+00 0.354627E-02 - local pseudopotentials : 0.658989E-03 0.693673E-05 - non-local pseudopotentials : 0.309229E+01 0.325504E-01 - hartree potentials : 0.122633E-01 0.129087E-03 - ion-ion interaction : 0.147632E+01 0.155402E-01 - structure factors : 0.108518E+00 0.114229E-02 - phase factors : 0.538826E-04 0.567185E-06 - masking and packing : 0.503762E+00 0.530275E-02 - queue fft : 0.446198E+01 0.469682E-01 - queue fft (serial) : 0.243889E+01 0.256725E-01 - queue fft (message passing): 0.169322E+01 0.178234E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:32:42 2011 <<< - Line search: - step= 1.00 grad=-4.0D-03 hess= 5.3D-02 energy= -208.870568 mode=bracket - new step= 0.04 predicted energy= -208.920100 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:32:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.589 beta= 92.178 gamma= 93.732 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562253 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:32:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089108990E+03 -0.10139E-03 0.19950E-01 - 20 -0.2089110700E+03 -0.12409E-05 0.56949E-05 - 30 -0.2089110725E+03 -0.25496E-07 0.46086E-07 - 40 -0.2089110725E+03 -0.51674E-09 0.13568E-08 - 50 -0.2089110725E+03 -0.34656E-09 0.13625E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:32:59 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110725E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246527074E+02 ( 0.46803E+00/electron) - hartree energy : 0.4525106030E+02 ( 0.94273E+00/electron) - exc-corr energy : -0.5271132402E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015728472E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488287513E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445658395E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4140873457E+01 ( -0.86268E-01/electron) - V_Coul (planewave) : 0.9050212061E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815888823E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490528843E+00 - - orbital energies: - 0.6079299E+00 ( 16.543eV) - 0.5942746E+00 ( 16.171eV) - 0.5827788E+00 ( 15.858eV) - 0.5540398E+00 ( 15.076eV) - 0.5472636E+00 ( 14.892eV) - 0.5290997E+00 ( 14.398eV) - 0.5221999E+00 ( 14.210eV) - 0.5149363E+00 ( 14.012eV) - 0.4891664E+00 ( 13.311eV) - 0.4830679E+00 ( 13.145eV) - 0.4636945E+00 ( 12.618eV) - 0.4617614E+00 ( 12.565eV) - 0.4561897E+00 ( 12.414eV) - 0.4411392E+00 ( 12.004eV) - 0.4348802E+00 ( 11.834eV) - 0.4308847E+00 ( 11.725eV) - 0.4054826E+00 ( 11.034eV) - 0.4046698E+00 ( 11.012eV) - 0.3876740E+00 ( 10.549eV) - 0.3518201E+00 ( 9.574eV) - 0.3415990E+00 ( 9.295eV) - 0.3352253E+00 ( 9.122eV) - 0.3301784E+00 ( 8.985eV) - 0.3093734E+00 ( 8.419eV) - 0.3019119E+00 ( 8.216eV) - 0.2981801E+00 ( 8.114eV) - 0.2835520E+00 ( 7.716eV) - 0.2715995E+00 ( 7.391eV) - 0.2520285E+00 ( 6.858eV) - 0.2330560E+00 ( 6.342eV) - 0.2111878E+00 ( 5.747eV) - 0.2010854E+00 ( 5.472eV) - 0.1748102E+00 ( 4.757eV) - 0.1713642E+00 ( 4.663eV) - 0.1690997E+00 ( 4.601eV) - 0.1294394E+00 ( 3.522eV) - -0.7413741E-01 ( -2.017eV) - -0.8133554E-01 ( -2.213eV) - -0.1378961E+00 ( -3.752eV) - -0.1469408E+00 ( -3.998eV) - -0.1586475E+00 ( -4.317eV) - -0.1837076E+00 ( -4.999eV) - -0.1854251E+00 ( -5.046eV) - -0.2343093E+00 ( -6.376eV) - -0.2508570E+00 ( -6.826eV) - -0.2868315E+00 ( -7.805eV) - -0.2994678E+00 ( -8.149eV) - -0.4044531E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110725E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306799E+01 - main loop : 0.145116E+02 - epilogue : 0.399759E-01 - total : 0.176195E+02 - cputime/step: 0.149604E+00 ( 97 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.121840E+00 0.125609E-02 - dot products : 0.261965E+01 0.270068E-01 - geodesic : 0.275994E+01 0.284530E-01 - ffm_dgemm : 0.524411E+00 0.540630E-02 - fmf_dgemm : 0.208912E+01 0.215373E-01 - m_diagonalize : 0.486493E-01 0.501539E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343600E+00 0.354226E-02 - local pseudopotentials : 0.705004E-03 0.726808E-05 - non-local pseudopotentials : 0.333128E+01 0.343431E-01 - hartree potentials : 0.120609E-01 0.124339E-03 - ion-ion interaction : 0.147604E+01 0.152169E-01 - structure factors : 0.108928E+00 0.112297E-02 - phase factors : 0.519753E-04 0.535827E-06 - masking and packing : 0.516025E+00 0.531985E-02 - queue fft : 0.461393E+01 0.475663E-01 - queue fft (serial) : 0.249401E+01 0.257114E-01 - queue fft (message passing): 0.176068E+01 0.181513E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:32:59 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:32:59 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561822 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:33:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153582E+03 -0.17736E-06 0.22737E-04 - 20 -0.2089153585E+03 -0.17875E-08 0.84415E-08 - 30 -0.2089153585E+03 -0.77648E-09 0.14766E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:33:10 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153585E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245765435E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525529522E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271048312E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015650698E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488313565E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445807048E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145752445E+01 ( -0.86370E-01/electron) - V_Coul (planewave) : 0.9051059043E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815783532E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491067012E+00 - - orbital energies: - 0.6076138E+00 ( 16.534eV) - 0.5942542E+00 ( 16.171eV) - 0.5826675E+00 ( 15.855eV) - 0.5540190E+00 ( 15.076eV) - 0.5473094E+00 ( 14.893eV) - 0.5289943E+00 ( 14.395eV) - 0.5220867E+00 ( 14.207eV) - 0.5146779E+00 ( 14.005eV) - 0.4889916E+00 ( 13.306eV) - 0.4829895E+00 ( 13.143eV) - 0.4635820E+00 ( 12.615eV) - 0.4615709E+00 ( 12.560eV) - 0.4560666E+00 ( 12.410eV) - 0.4410704E+00 ( 12.002eV) - 0.4346654E+00 ( 11.828eV) - 0.4307930E+00 ( 11.723eV) - 0.4054938E+00 ( 11.034eV) - 0.4046303E+00 ( 11.011eV) - 0.3875988E+00 ( 10.547eV) - 0.3516838E+00 ( 9.570eV) - 0.3415304E+00 ( 9.294eV) - 0.3350764E+00 ( 9.118eV) - 0.3301159E+00 ( 8.983eV) - 0.3092450E+00 ( 8.415eV) - 0.3017877E+00 ( 8.212eV) - 0.2981029E+00 ( 8.112eV) - 0.2834732E+00 ( 7.714eV) - 0.2715614E+00 ( 7.390eV) - 0.2519917E+00 ( 6.857eV) - 0.2329698E+00 ( 6.339eV) - 0.2111438E+00 ( 5.746eV) - 0.2010746E+00 ( 5.472eV) - 0.1745985E+00 ( 4.751eV) - 0.1713899E+00 ( 4.664eV) - 0.1690573E+00 ( 4.600eV) - 0.1294028E+00 ( 3.521eV) - -0.7415074E-01 ( -2.018eV) - -0.8141046E-01 ( -2.215eV) - -0.1379325E+00 ( -3.753eV) - -0.1469865E+00 ( -4.000eV) - -0.1587009E+00 ( -4.319eV) - -0.1837136E+00 ( -4.999eV) - -0.1854795E+00 ( -5.047eV) - -0.2343276E+00 ( -6.376eV) - -0.2509231E+00 ( -6.828eV) - -0.2868871E+00 ( -7.807eV) - -0.2994834E+00 ( -8.149eV) - -0.4044574E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153585E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307824E+01 - main loop : 0.766230E+01 - epilogue : 0.402591E-01 - total : 0.107808E+02 - cputime/step: 0.153246E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.638974E-01 0.127795E-02 - dot products : 0.136408E+01 0.272816E-01 - geodesic : 0.140223E+01 0.280446E-01 - ffm_dgemm : 0.281184E+00 0.562369E-02 - fmf_dgemm : 0.107755E+01 0.215510E-01 - m_diagonalize : 0.269873E-01 0.539746E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177496E+00 0.354993E-02 - local pseudopotentials : 0.977039E-03 0.195408E-04 - non-local pseudopotentials : 0.173486E+01 0.346972E-01 - hartree potentials : 0.677967E-02 0.135593E-03 - ion-ion interaction : 0.886439E+00 0.177288E-01 - structure factors : 0.625601E-01 0.125120E-02 - phase factors : 0.598431E-04 0.119686E-05 - masking and packing : 0.273291E+00 0.546583E-02 - queue fft : 0.236084E+01 0.472168E-01 - queue fft (serial) : 0.128265E+01 0.256530E-01 - queue fft (message passing): 0.892681E+00 0.178536E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:33:10 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:33:10 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.592 beta= 92.184 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561535 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:33:13 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199872E+03 -0.17761E-06 0.15716E-04 - 20 -0.2089199875E+03 -0.19018E-08 0.84281E-08 - 30 -0.2089199875E+03 -0.80789E-09 0.15305E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:33:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199875E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245247851E+02 ( 0.46776E+00/electron) - hartree energy : 0.4525997181E+02 ( 0.94292E+00/electron) - exc-corr energy : -0.5271043946E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015598763E+03 ( -0.95981E+01/ion) - - kinetic (planewave) : 0.1488381687E+03 ( 0.31008E+01/electron) - V_local (planewave) : -0.1445967301E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151082190E+01 ( -0.86481E-01/electron) - V_Coul (planewave) : 0.9051994363E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815782157E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491483824E+00 - - orbital energies: - 0.6073227E+00 ( 16.526eV) - 0.5941101E+00 ( 16.167eV) - 0.5827165E+00 ( 15.857eV) - 0.5538920E+00 ( 15.072eV) - 0.5471566E+00 ( 14.889eV) - 0.5285860E+00 ( 14.384eV) - 0.5218625E+00 ( 14.201eV) - 0.5146451E+00 ( 14.004eV) - 0.4890301E+00 ( 13.307eV) - 0.4829922E+00 ( 13.143eV) - 0.4635074E+00 ( 12.613eV) - 0.4614771E+00 ( 12.558eV) - 0.4561220E+00 ( 12.412eV) - 0.4411428E+00 ( 12.004eV) - 0.4346123E+00 ( 11.826eV) - 0.4308131E+00 ( 11.723eV) - 0.4054709E+00 ( 11.034eV) - 0.4046082E+00 ( 11.010eV) - 0.3875784E+00 ( 10.547eV) - 0.3517220E+00 ( 9.571eV) - 0.3414397E+00 ( 9.291eV) - 0.3350557E+00 ( 9.117eV) - 0.3300733E+00 ( 8.982eV) - 0.3090509E+00 ( 8.410eV) - 0.3016389E+00 ( 8.208eV) - 0.2979285E+00 ( 8.107eV) - 0.2834336E+00 ( 7.713eV) - 0.2714842E+00 ( 7.388eV) - 0.2519279E+00 ( 6.855eV) - 0.2329914E+00 ( 6.340eV) - 0.2110773E+00 ( 5.744eV) - 0.2009835E+00 ( 5.469eV) - 0.1745333E+00 ( 4.749eV) - 0.1713994E+00 ( 4.664eV) - 0.1689865E+00 ( 4.598eV) - 0.1293901E+00 ( 3.521eV) - -0.7410950E-01 ( -2.017eV) - -0.8138757E-01 ( -2.215eV) - -0.1378861E+00 ( -3.752eV) - -0.1469929E+00 ( -4.000eV) - -0.1586780E+00 ( -4.318eV) - -0.1837698E+00 ( -5.001eV) - -0.1855242E+00 ( -5.048eV) - -0.2343127E+00 ( -6.376eV) - -0.2509709E+00 ( -6.829eV) - -0.2868844E+00 ( -7.807eV) - -0.2995066E+00 ( -8.150eV) - -0.4045002E+00 ( -11.007eV) - - Total PSPW energy : -0.2089199875E+03 + Total PSPW energy : -0.2087647264E+03 === Spin Contamination === @@ -262267,39 +64228,42 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au cputime in seconds prologue : 0.306676E+01 - main loop : 0.769316E+01 - epilogue : 0.397990E-01 - total : 0.107997E+02 - cputime/step: 0.153863E+00 ( 50 evalulations, 22 linesearches) + main loop : 0.160791E+02 + epilogue : 0.358191E-01 + total : 0.191817E+02 + cputime/step: 0.159199E+00 ( 101 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.648527E-01 0.129705E-02 - dot products : 0.136625E+01 0.273250E-01 - geodesic : 0.141834E+01 0.283667E-01 - ffm_dgemm : 0.282762E+00 0.565524E-02 - fmf_dgemm : 0.109638E+01 0.219275E-01 - m_diagonalize : 0.267818E-01 0.535636E-03 + FFTs : 0.122558E+00 0.121345E-02 + dot products : 0.328528E+01 0.325275E-01 + geodesic : 0.294375E+01 0.291460E-01 + ffm_dgemm : 0.529556E+00 0.524313E-02 + fmf_dgemm : 0.225436E+01 0.223204E-01 + m_diagonalize : 0.495405E-01 0.490500E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177330E+00 0.354660E-02 - local pseudopotentials : 0.616074E-03 0.123215E-04 - non-local pseudopotentials : 0.173199E+01 0.346398E-01 - hartree potentials : 0.662494E-02 0.132499E-03 - ion-ion interaction : 0.885640E+00 0.177128E-01 - structure factors : 0.619593E-01 0.123919E-02 - phase factors : 0.481606E-04 0.963211E-06 - masking and packing : 0.273506E+00 0.547012E-02 - queue fft : 0.238856E+01 0.477712E-01 - queue fft (serial) : 0.128539E+01 0.257078E-01 - queue fft (message passing): 0.914681E+00 0.182936E-01 + exchange correlation : 0.356233E+00 0.352706E-02 + local pseudopotentials : 0.581980E-03 0.576218E-05 + non-local pseudopotentials : 0.427194E+01 0.422965E-01 + hartree potentials : 0.155959E-01 0.154415E-03 + ion-ion interaction : 0.147425E+01 0.145966E-01 + structure factors : 0.125424E+00 0.124182E-02 + phase factors : 0.627041E-04 0.620833E-06 + masking and packing : 0.455956E+00 0.451442E-02 + queue fft : 0.463137E+01 0.458551E-01 + queue fft (serial) : 0.249960E+01 0.247485E-01 + queue fft (message passing): 0.173843E+01 0.172122E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:33:21 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:20:24 2011 <<< + Line search: + step= 0.33 grad=-4.3D-02 hess= 1.9D-01 energy= -208.764726 mode=bracket + new step= 0.11 predicted energy= -208.773458 **************************************************** * * * NWPW PSPW Calculation * @@ -262315,7 +64279,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:33:21 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:20:24 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -262345,7 +64309,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996088720951 47.99999999999999 3.9112790489070903E-005 + 47.99982723958707 48.00000000000000 1.7276041293001754E-004 number of processors used: 1 processor grid : 1 x 1 @@ -262402,20 +64366,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.5 + lattice: a1=< 6.635 -0.077 0.325 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.379 -0.082 10.030 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.030 0.000 0.622 > + lattice: a= 6.644 b= 10.984 c= 10.125 + alpha= 90.478 beta= 95.016 gamma= 90.833 + omega= 735.9 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561822 + density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62525494 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -262430,84 +64394,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:33:24 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:20:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089153593E+03 -0.14615E-06 0.14645E-04 - 20 -0.2089153596E+03 -0.13889E-08 0.59373E-08 - 30 -0.2089153596E+03 -0.94914E-09 0.41004E-11 + 10 -0.2087696049E+03 -0.40245E-04 0.40256E-02 + 20 -0.2087696885E+03 -0.10146E-05 0.32952E-05 + 30 -0.2087696910E+03 -0.38987E-07 0.64424E-07 + 40 -0.2087696911E+03 -0.10456E-08 0.34525E-08 + 50 -0.2087696911E+03 -0.74019E-09 0.40072E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:33:31 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:20:43 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089153596E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245768455E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525506096E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5271048154E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015653360E+03 ( -0.95983E+01/ion) + total energy : -0.2087696911E+03 ( -0.99414E+01/ion) + total orbital energy: 0.2210959978E+02 ( 0.46062E+00/electron) + hartree energy : 0.4846285963E+02 ( 0.10096E+01/electron) + exc-corr energy : -0.5248222860E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978089714E+03 ( -0.94195E+01/ion) - kinetic (planewave) : 0.1488313540E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445802000E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145756899E+01 ( -0.86370E-01/electron) - V_Coul (planewave) : 0.9051012192E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815783442E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491064957E+00 + kinetic (planewave) : 0.1478342692E+03 ( 0.30799E+01/electron) + V_local (planewave) : -0.1507261198E+03 ( -0.31401E+01/electron) + V_nl (planewave) : -0.4049500160E+01 ( -0.84365E-01/electron) + V_Coul (planewave) : 0.9692571925E+02 ( 0.20193E+01/electron) + V_xc. (planewave) : -0.6787476875E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8504433384E+00 orbital energies: - 0.6076061E+00 ( 16.534eV) - 0.5942551E+00 ( 16.171eV) - 0.5826694E+00 ( 15.855eV) - 0.5540206E+00 ( 15.076eV) - 0.5473132E+00 ( 14.893eV) - 0.5289988E+00 ( 14.395eV) - 0.5220892E+00 ( 14.207eV) - 0.5146791E+00 ( 14.005eV) - 0.4889923E+00 ( 13.306eV) - 0.4829926E+00 ( 13.143eV) - 0.4635789E+00 ( 12.615eV) - 0.4615721E+00 ( 12.560eV) - 0.4560690E+00 ( 12.410eV) - 0.4410712E+00 ( 12.002eV) - 0.4346650E+00 ( 11.828eV) - 0.4307959E+00 ( 11.723eV) - 0.4054897E+00 ( 11.034eV) - 0.4046330E+00 ( 11.011eV) - 0.3875991E+00 ( 10.547eV) - 0.3516825E+00 ( 9.570eV) - 0.3415288E+00 ( 9.294eV) - 0.3350782E+00 ( 9.118eV) - 0.3301196E+00 ( 8.983eV) - 0.3092417E+00 ( 8.415eV) - 0.3017854E+00 ( 8.212eV) - 0.2981028E+00 ( 8.112eV) - 0.2834734E+00 ( 7.714eV) - 0.2715614E+00 ( 7.390eV) - 0.2519939E+00 ( 6.857eV) - 0.2329688E+00 ( 6.339eV) - 0.2111451E+00 ( 5.746eV) - 0.2010750E+00 ( 5.472eV) - 0.1745970E+00 ( 4.751eV) - 0.1713910E+00 ( 4.664eV) - 0.1690559E+00 ( 4.600eV) - 0.1294031E+00 ( 3.521eV) - -0.7415127E-01 ( -2.018eV) - -0.8140683E-01 ( -2.215eV) - -0.1379325E+00 ( -3.753eV) - -0.1469890E+00 ( -4.000eV) - -0.1586985E+00 ( -4.318eV) - -0.1837121E+00 ( -4.999eV) - -0.1854815E+00 ( -5.047eV) - -0.2343264E+00 ( -6.376eV) - -0.2509238E+00 ( -6.828eV) - -0.2868882E+00 ( -7.807eV) - -0.2994838E+00 ( -8.149eV) - -0.4044577E+00 ( -11.006eV) + 0.6457975E+00 ( 17.573eV) + 0.5828240E+00 ( 15.860eV) + 0.5793652E+00 ( 15.765eV) + 0.5692252E+00 ( 15.490eV) + 0.5490839E+00 ( 14.941eV) + 0.5352070E+00 ( 14.564eV) + 0.5194498E+00 ( 14.135eV) + 0.5126920E+00 ( 13.951eV) + 0.5019327E+00 ( 13.658eV) + 0.4861655E+00 ( 13.229eV) + 0.4709197E+00 ( 12.814eV) + 0.4675062E+00 ( 12.722eV) + 0.4582423E+00 ( 12.470eV) + 0.4311658E+00 ( 11.733eV) + 0.4293992E+00 ( 11.685eV) + 0.4139630E+00 ( 11.265eV) + 0.4080105E+00 ( 11.103eV) + 0.3934025E+00 ( 10.705eV) + 0.3844343E+00 ( 10.461eV) + 0.3740894E+00 ( 10.180eV) + 0.3546757E+00 ( 9.651eV) + 0.3384884E+00 ( 9.211eV) + 0.3183934E+00 ( 8.664eV) + 0.3156782E+00 ( 8.590eV) + 0.2948009E+00 ( 8.022eV) + 0.2880497E+00 ( 7.838eV) + 0.2875413E+00 ( 7.824eV) + 0.2593325E+00 ( 7.057eV) + 0.2493186E+00 ( 6.784eV) + 0.2268143E+00 ( 6.172eV) + 0.2035850E+00 ( 5.540eV) + 0.1780847E+00 ( 4.846eV) + 0.1776944E+00 ( 4.835eV) + 0.1389786E+00 ( 3.782eV) + 0.1383295E+00 ( 3.764eV) + 0.8916549E-01 ( 2.426eV) + -0.4754596E-01 ( -1.294eV) + -0.9466129E-01 ( -2.576eV) + -0.1397327E+00 ( -3.802eV) + -0.1442091E+00 ( -3.924eV) + -0.1730487E+00 ( -4.709eV) + -0.1751811E+00 ( -4.767eV) + -0.1840881E+00 ( -5.009eV) + -0.2264743E+00 ( -6.163eV) + -0.2631869E+00 ( -7.162eV) + -0.3061322E+00 ( -8.330eV) + -0.3342878E+00 ( -9.097eV) + -0.4284583E+00 ( -11.659eV) - Total PSPW energy : -0.2089153596E+03 + Total PSPW energy : -0.2087696911E+03 === Spin Contamination === @@ -262543,40 +64509,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308068E+01 - main loop : 0.728551E+01 - epilogue : 0.400171E-01 - total : 0.104062E+02 - cputime/step: 0.151781E+00 ( 48 evalulations, 21 linesearches) + prologue : 0.305861E+01 + main loop : 0.159235E+02 + epilogue : 0.376968E-01 + total : 0.190198E+02 + cputime/step: 0.164160E+00 ( 97 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.616405E-01 0.128418E-02 - dot products : 0.126421E+01 0.263377E-01 - geodesic : 0.123436E+01 0.257158E-01 - ffm_dgemm : 0.268231E+00 0.558815E-02 - fmf_dgemm : 0.102688E+01 0.213933E-01 - m_diagonalize : 0.258808E-01 0.539184E-03 + FFTs : 0.119250E+00 0.122938E-02 + dot products : 0.325022E+01 0.335075E-01 + geodesic : 0.288018E+01 0.296926E-01 + ffm_dgemm : 0.513374E+00 0.529252E-02 + fmf_dgemm : 0.225162E+01 0.232126E-01 + m_diagonalize : 0.478289E-01 0.493082E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170201E+00 0.354586E-02 - local pseudopotentials : 0.647068E-03 0.134806E-04 - non-local pseudopotentials : 0.167488E+01 0.348934E-01 - hartree potentials : 0.645733E-02 0.134528E-03 - ion-ion interaction : 0.885648E+00 0.184510E-01 - structure factors : 0.616672E-01 0.128473E-02 - phase factors : 0.500679E-04 0.104308E-05 - masking and packing : 0.261937E+00 0.545701E-02 - queue fft : 0.226178E+01 0.471204E-01 - queue fft (serial) : 0.122987E+01 0.256222E-01 - queue fft (message passing): 0.853750E+00 0.177865E-01 + exchange correlation : 0.341604E+00 0.352170E-02 + local pseudopotentials : 0.595093E-03 0.613498E-05 + non-local pseudopotentials : 0.432370E+01 0.445742E-01 + hartree potentials : 0.155106E-01 0.159903E-03 + ion-ion interaction : 0.147450E+01 0.152010E-01 + structure factors : 0.125870E+00 0.129762E-02 + phase factors : 0.770092E-04 0.793909E-06 + masking and packing : 0.450334E+00 0.464262E-02 + queue fft : 0.451968E+01 0.465947E-01 + queue fft (serial) : 0.240858E+01 0.248307E-01 + queue fft (message passing): 0.171755E+01 0.177067E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:33:31 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:20:43 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -262592,8 +64558,311 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:33:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:20:43 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995451836071 48.00000000000001 4.5481639290301246E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.077 0.304 > + a2=< -0.031 10.984 -0.008 > + a3=< -1.380 -0.083 10.032 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.028 0.000 0.622 > + lattice: a= 6.643 b= 10.984 c= 10.127 + alpha= 90.488 beta= 95.209 gamma= 90.829 + omega= 735.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62519677 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:20:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087691149E+03 -0.60160E-05 0.63156E-03 + 20 -0.2087691274E+03 -0.15080E-06 0.49728E-06 + 30 -0.2087691278E+03 -0.56894E-08 0.86352E-08 + 40 -0.2087691278E+03 -0.64722E-09 0.38663E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:20:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087691278E+03 ( -0.99414E+01/ion) + total orbital energy: 0.2213196284E+02 ( 0.46108E+00/electron) + hartree energy : 0.4845461567E+02 ( 0.10095E+01/electron) + exc-corr energy : -0.5248310447E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978392188E+03 ( -0.94209E+01/ion) + + kinetic (planewave) : 0.1478463444E+03 ( 0.30801E+01/electron) + V_local (planewave) : -0.1506933413E+03 ( -0.31394E+01/electron) + V_nl (planewave) : -0.4054423317E+01 ( -0.84467E-01/electron) + V_Coul (planewave) : 0.9690923134E+02 ( 0.20189E+01/electron) + V_xc. (planewave) : -0.6787584829E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8503042944E+00 + + orbital energies: + 0.6469160E+00 ( 17.604eV) + 0.5832469E+00 ( 15.871eV) + 0.5803015E+00 ( 15.791eV) + 0.5693241E+00 ( 15.492eV) + 0.5491578E+00 ( 14.943eV) + 0.5356099E+00 ( 14.575eV) + 0.5196269E+00 ( 14.140eV) + 0.5130341E+00 ( 13.960eV) + 0.5019728E+00 ( 13.659eV) + 0.4858254E+00 ( 13.220eV) + 0.4712711E+00 ( 12.824eV) + 0.4675569E+00 ( 12.723eV) + 0.4584032E+00 ( 12.474eV) + 0.4320092E+00 ( 11.756eV) + 0.4292819E+00 ( 11.681eV) + 0.4137987E+00 ( 11.260eV) + 0.4082498E+00 ( 11.109eV) + 0.3938106E+00 ( 10.716eV) + 0.3842957E+00 ( 10.457eV) + 0.3745218E+00 ( 10.191eV) + 0.3549768E+00 ( 9.659eV) + 0.3390610E+00 ( 9.226eV) + 0.3185437E+00 ( 8.668eV) + 0.3157411E+00 ( 8.592eV) + 0.2948661E+00 ( 8.024eV) + 0.2879802E+00 ( 7.836eV) + 0.2875548E+00 ( 7.825eV) + 0.2591268E+00 ( 7.051eV) + 0.2494931E+00 ( 6.789eV) + 0.2272230E+00 ( 6.183eV) + 0.2037666E+00 ( 5.545eV) + 0.1783112E+00 ( 4.852eV) + 0.1778983E+00 ( 4.841eV) + 0.1394354E+00 ( 3.794eV) + 0.1383505E+00 ( 3.765eV) + 0.8942860E-01 ( 2.433eV) + -0.4711338E-01 ( -1.282eV) + -0.9444259E-01 ( -2.570eV) + -0.1395007E+00 ( -3.796eV) + -0.1437514E+00 ( -3.912eV) + -0.1728746E+00 ( -4.704eV) + -0.1746755E+00 ( -4.753eV) + -0.1843486E+00 ( -5.016eV) + -0.2263381E+00 ( -6.159eV) + -0.2627945E+00 ( -7.151eV) + -0.3055554E+00 ( -8.315eV) + -0.3343155E+00 ( -9.097eV) + -0.4282794E+00 ( -11.654eV) + + Total PSPW energy : -0.2087691278E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307029E+01 + main loop : 0.131867E+02 + epilogue : 0.376549E-01 + total : 0.162947E+02 + cputime/step: 0.160814E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101935E+00 0.124311E-02 + dot products : 0.270259E+01 0.329584E-01 + geodesic : 0.238290E+01 0.290598E-01 + ffm_dgemm : 0.447348E+00 0.545547E-02 + fmf_dgemm : 0.187097E+01 0.228167E-01 + m_diagonalize : 0.422459E-01 0.515193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289604E+00 0.353176E-02 + local pseudopotentials : 0.587940E-03 0.717000E-05 + non-local pseudopotentials : 0.351584E+01 0.428761E-01 + hartree potentials : 0.129371E-01 0.157769E-03 + ion-ion interaction : 0.117964E+01 0.143858E-01 + structure factors : 0.102109E+00 0.124523E-02 + phase factors : 0.591278E-04 0.721071E-06 + masking and packing : 0.381258E+00 0.464949E-02 + queue fft : 0.380444E+01 0.463956E-01 + queue fft (serial) : 0.203680E+01 0.248390E-01 + queue fft (message passing): 0.144415E+01 0.176115E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:20:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:20:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs @@ -262652,20 +64921,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.5 + lattice: a1=< 6.636 -0.077 0.289 > + a2=< -0.031 10.985 -0.008 > + a3=< -1.382 -0.084 10.033 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.623 > + lattice: a= 6.643 b= 10.985 c= 10.128 + alpha= 90.495 beta= 95.338 gamma= 90.827 + omega= 735.7 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561822 + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516282 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -262680,83 +64949,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:33:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:21:02 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089153617E+03 -0.15672E-08 0.42267E-06 - 20 -0.2089153617E+03 -0.93027E-09 0.56243E-11 + 10 -0.2087713634E+03 -0.26749E-05 0.27995E-03 + 20 -0.2087713689E+03 -0.61525E-07 0.22671E-06 + 30 -0.2087713691E+03 -0.21354E-08 0.33062E-08 + 40 -0.2087713691E+03 -0.78410E-09 0.69948E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:33:36 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:21:14 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089153617E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245774728E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525459447E+02 ( 0.94280E+00/electron) - exc-corr energy : -0.5271047716E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015658682E+03 ( -0.95984E+01/ion) + total energy : -0.2087713691E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2214668723E+02 ( 0.46139E+00/electron) + hartree energy : 0.4845186706E+02 ( 0.10094E+01/electron) + exc-corr energy : -0.5248417718E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978592389E+03 ( -0.94219E+01/ion) - kinetic (planewave) : 0.1488313582E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445791907E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145778274E+01 ( -0.86370E-01/electron) - V_Coul (planewave) : 0.9050918894E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815783085E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491060785E+00 + kinetic (planewave) : 0.1478628415E+03 ( 0.30805E+01/electron) + V_local (planewave) : -0.1506791632E+03 ( -0.31391E+01/electron) + V_nl (planewave) : -0.4063498280E+01 ( -0.84656E-01/electron) + V_Coul (planewave) : 0.9690373411E+02 ( 0.20188E+01/electron) + V_xc. (planewave) : -0.6787722688E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502214146E+00 orbital energies: - 0.6075923E+00 ( 16.534eV) - 0.5942567E+00 ( 16.171eV) - 0.5826727E+00 ( 15.855eV) - 0.5540249E+00 ( 15.076eV) - 0.5473207E+00 ( 14.893eV) - 0.5290071E+00 ( 14.395eV) - 0.5220937E+00 ( 14.207eV) - 0.5146806E+00 ( 14.005eV) - 0.4889939E+00 ( 13.306eV) - 0.4829990E+00 ( 13.143eV) - 0.4635723E+00 ( 12.615eV) - 0.4615753E+00 ( 12.560eV) - 0.4560729E+00 ( 12.410eV) - 0.4410732E+00 ( 12.002eV) - 0.4346643E+00 ( 11.828eV) - 0.4308020E+00 ( 11.723eV) - 0.4054812E+00 ( 11.034eV) - 0.4046373E+00 ( 11.011eV) - 0.3875998E+00 ( 10.547eV) - 0.3516794E+00 ( 9.570eV) - 0.3415262E+00 ( 9.293eV) - 0.3350817E+00 ( 9.118eV) - 0.3301268E+00 ( 8.983eV) - 0.3092358E+00 ( 8.415eV) - 0.3017819E+00 ( 8.212eV) - 0.2981011E+00 ( 8.112eV) - 0.2834734E+00 ( 7.714eV) - 0.2715614E+00 ( 7.390eV) - 0.2519984E+00 ( 6.857eV) - 0.2329664E+00 ( 6.339eV) - 0.2111478E+00 ( 5.746eV) - 0.2010745E+00 ( 5.472eV) - 0.1745944E+00 ( 4.751eV) - 0.1713949E+00 ( 4.664eV) - 0.1690542E+00 ( 4.600eV) - 0.1294044E+00 ( 3.521eV) - -0.7415178E-01 ( -2.018eV) - -0.8140116E-01 ( -2.215eV) - -0.1379333E+00 ( -3.753eV) - -0.1469938E+00 ( -4.000eV) - -0.1586941E+00 ( -4.318eV) - -0.1837078E+00 ( -4.999eV) - -0.1854857E+00 ( -5.047eV) - -0.2343227E+00 ( -6.376eV) - -0.2509252E+00 ( -6.828eV) - -0.2868917E+00 ( -7.807eV) - -0.2994842E+00 ( -8.149eV) - -0.4044576E+00 ( -11.006eV) + 0.6475341E+00 ( 17.620eV) + 0.5834667E+00 ( 15.877eV) + 0.5808464E+00 ( 15.806eV) + 0.5693052E+00 ( 15.492eV) + 0.5491513E+00 ( 14.943eV) + 0.5358245E+00 ( 14.581eV) + 0.5199503E+00 ( 14.149eV) + 0.5130523E+00 ( 13.961eV) + 0.5021379E+00 ( 13.664eV) + 0.4856804E+00 ( 13.216eV) + 0.4714266E+00 ( 12.828eV) + 0.4676401E+00 ( 12.725eV) + 0.4583606E+00 ( 12.473eV) + 0.4324995E+00 ( 11.769eV) + 0.4291512E+00 ( 11.678eV) + 0.4136758E+00 ( 11.257eV) + 0.4085090E+00 ( 11.116eV) + 0.3940455E+00 ( 10.723eV) + 0.3842589E+00 ( 10.456eV) + 0.3748048E+00 ( 10.199eV) + 0.3551444E+00 ( 9.664eV) + 0.3394723E+00 ( 9.238eV) + 0.3186992E+00 ( 8.672eV) + 0.3158769E+00 ( 8.596eV) + 0.2948734E+00 ( 8.024eV) + 0.2882537E+00 ( 7.844eV) + 0.2872135E+00 ( 7.816eV) + 0.2589498E+00 ( 7.046eV) + 0.2496768E+00 ( 6.794eV) + 0.2274832E+00 ( 6.190eV) + 0.2038756E+00 ( 5.548eV) + 0.1786259E+00 ( 4.861eV) + 0.1778528E+00 ( 4.840eV) + 0.1397420E+00 ( 3.803eV) + 0.1383909E+00 ( 3.766eV) + 0.8958468E-01 ( 2.438eV) + -0.4679443E-01 ( -1.273eV) + -0.9431859E-01 ( -2.567eV) + -0.1393607E+00 ( -3.792eV) + -0.1434083E+00 ( -3.902eV) + -0.1727373E+00 ( -4.700eV) + -0.1742814E+00 ( -4.742eV) + -0.1844882E+00 ( -5.020eV) + -0.2262040E+00 ( -6.155eV) + -0.2625247E+00 ( -7.144eV) + -0.3051521E+00 ( -8.304eV) + -0.3342901E+00 ( -9.097eV) + -0.4281329E+00 ( -11.650eV) - Total PSPW energy : -0.2089153617E+03 + Total PSPW energy : -0.2087713691E+03 === Spin Contamination === @@ -262792,44 +65063,322 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.223688E+00 - main loop : 0.413469E+01 - epilogue : 0.404119E-01 - total : 0.439879E+01 - cputime/step: 0.159027E+00 ( 26 evalulations, 11 linesearches) + prologue : 0.304965E+01 + main loop : 0.125409E+02 + epilogue : 0.379229E-01 + total : 0.156285E+02 + cputime/step: 0.165012E+00 ( 76 evalulations, 33 linesearches) Time spent doing total step - FFTs : 0.347104E-01 0.133502E-02 - dot products : 0.702150E+00 0.270058E-01 - geodesic : 0.671870E+00 0.258411E-01 - ffm_dgemm : 0.141223E+00 0.543166E-02 - fmf_dgemm : 0.534273E+00 0.205490E-01 - m_diagonalize : 0.135665E-01 0.521788E-03 + FFTs : 0.942712E-01 0.124041E-02 + dot products : 0.257349E+01 0.338618E-01 + geodesic : 0.232716E+01 0.306206E-01 + ffm_dgemm : 0.409767E+00 0.539167E-02 + fmf_dgemm : 0.173730E+01 0.228592E-01 + m_diagonalize : 0.388372E-01 0.511016E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.922086E-01 0.354649E-02 - local pseudopotentials : 0.943899E-03 0.363038E-04 - non-local pseudopotentials : 0.937541E+00 0.360593E-01 - hartree potentials : 0.349522E-02 0.134431E-03 - ion-ion interaction : 0.590453E+00 0.227097E-01 - structure factors : 0.386310E-01 0.148581E-02 - phase factors : 0.591278E-04 0.227415E-05 - masking and packing : 0.147702E+00 0.568085E-02 - queue fft : 0.122602E+01 0.471548E-01 - queue fft (serial) : 0.666935E+00 0.256513E-01 - queue fft (message passing): 0.462599E+00 0.177923E-01 + exchange correlation : 0.267597E+00 0.352101E-02 + local pseudopotentials : 0.612974E-03 0.806545E-05 + non-local pseudopotentials : 0.331603E+01 0.436320E-01 + hartree potentials : 0.125062E-01 0.164556E-03 + ion-ion interaction : 0.117957E+01 0.155207E-01 + structure factors : 0.100285E+00 0.131954E-02 + phase factors : 0.696182E-04 0.916029E-06 + masking and packing : 0.342405E+00 0.450533E-02 + queue fft : 0.352297E+01 0.463549E-01 + queue fft (serial) : 0.188953E+01 0.248622E-01 + queue fft (message passing): 0.133014E+01 0.175019E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:33:36 2011 <<< -warning: line search wanted E= -208.920100 found E= -208.911073 Giving up search, set alpha= 0.00 + >>> JOB COMPLETED AT Thu Apr 7 08:21:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:21:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991874603487 48.00000000000000 8.1253965134919781E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.077 0.275 > + a2=< -0.031 10.985 -0.009 > + a3=< -1.383 -0.084 10.034 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.026 0.000 0.623 > + lattice: a= 6.642 b= 10.985 c= 10.129 + alpha= 90.501 beta= 95.466 gamma= 90.824 + omega= 735.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513274 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:21:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087671687E+03 -0.26348E-05 0.28246E-03 + 20 -0.2087671742E+03 -0.65527E-07 0.22820E-06 + 30 -0.2087671744E+03 -0.24985E-08 0.39024E-08 + 40 -0.2087671744E+03 -0.64452E-09 0.12602E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:21:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087671744E+03 ( -0.99413E+01/ion) + total orbital energy: 0.2216177222E+02 ( 0.46170E+00/electron) + hartree energy : 0.4844274429E+02 ( 0.10092E+01/electron) + exc-corr energy : -0.5248400562E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978791438E+03 ( -0.94228E+01/ion) + + kinetic (planewave) : 0.1478596486E+03 ( 0.30804E+01/electron) + V_local (planewave) : -0.1506473591E+03 ( -0.31385E+01/electron) + V_nl (planewave) : -0.4059058689E+01 ( -0.84564E-01/electron) + V_Coul (planewave) : 0.9688548858E+02 ( 0.20184E+01/electron) + V_xc. (planewave) : -0.6787694717E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8501161580E+00 + + orbital energies: + 0.6480544E+00 ( 17.635eV) + 0.5836834E+00 ( 15.883eV) + 0.5812993E+00 ( 15.818eV) + 0.5692514E+00 ( 15.490eV) + 0.5491002E+00 ( 14.942eV) + 0.5360669E+00 ( 14.587eV) + 0.5202994E+00 ( 14.158eV) + 0.5135160E+00 ( 13.974eV) + 0.5023422E+00 ( 13.670eV) + 0.4856688E+00 ( 13.216eV) + 0.4715940E+00 ( 12.833eV) + 0.4677276E+00 ( 12.728eV) + 0.4584654E+00 ( 12.476eV) + 0.4330528E+00 ( 11.784eV) + 0.4291090E+00 ( 11.677eV) + 0.4137776E+00 ( 11.260eV) + 0.4088582E+00 ( 11.126eV) + 0.3941944E+00 ( 10.727eV) + 0.3842552E+00 ( 10.456eV) + 0.3748638E+00 ( 10.201eV) + 0.3555052E+00 ( 9.674eV) + 0.3398777E+00 ( 9.249eV) + 0.3187575E+00 ( 8.674eV) + 0.3159148E+00 ( 8.597eV) + 0.2950632E+00 ( 8.029eV) + 0.2885648E+00 ( 7.852eV) + 0.2869524E+00 ( 7.808eV) + 0.2588348E+00 ( 7.043eV) + 0.2498372E+00 ( 6.798eV) + 0.2277883E+00 ( 6.198eV) + 0.2039345E+00 ( 5.549eV) + 0.1790003E+00 ( 4.871eV) + 0.1777559E+00 ( 4.837eV) + 0.1400056E+00 ( 3.810eV) + 0.1384204E+00 ( 3.767eV) + 0.8964387E-01 ( 2.439eV) + -0.4655701E-01 ( -1.267eV) + -0.9425109E-01 ( -2.565eV) + -0.1392782E+00 ( -3.790eV) + -0.1431580E+00 ( -3.896eV) + -0.1726441E+00 ( -4.698eV) + -0.1739900E+00 ( -4.735eV) + -0.1846862E+00 ( -5.026eV) + -0.2261575E+00 ( -6.154eV) + -0.2622725E+00 ( -7.137eV) + -0.3047913E+00 ( -8.294eV) + -0.3343368E+00 ( -9.098eV) + -0.4280277E+00 ( -11.647eV) + + Total PSPW energy : -0.2087671744E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305930E+01 + main loop : 0.120145E+02 + epilogue : 0.362041E-01 + total : 0.151100E+02 + cputime/step: 0.156032E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.945995E-01 0.122856E-02 + dot products : 0.240063E+01 0.311771E-01 + geodesic : 0.214113E+01 0.278068E-01 + ffm_dgemm : 0.417088E+00 0.541672E-02 + fmf_dgemm : 0.166982E+01 0.216859E-01 + m_diagonalize : 0.395663E-01 0.513848E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271599E+00 0.352726E-02 + local pseudopotentials : 0.597000E-03 0.775325E-05 + non-local pseudopotentials : 0.311898E+01 0.405062E-01 + hartree potentials : 0.122366E-01 0.158917E-03 + ion-ion interaction : 0.117978E+01 0.153218E-01 + structure factors : 0.964036E-01 0.125199E-02 + phase factors : 0.662804E-04 0.860784E-06 + masking and packing : 0.344021E+00 0.446780E-02 + queue fft : 0.346550E+01 0.450064E-01 + queue fft (serial) : 0.189399E+01 0.245973E-01 + queue fft (message passing): 0.127682E+01 0.165820E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:21:30 2011 <<< +warning: line search wanted E= -208.773458 found E= -208.769691 Flipped sign to alpha=-0.03 -------- - Step 187 + Step 52 -------- @@ -262840,45 +65389,45 @@ warning: line search wanted E= -208.920100 found E= -208.911073 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14335662 5.14773198 3.38936626 - 2 Si 14.0000 3.98126841 6.25127732 6.97810535 - 3 Si 14.0000 1.04603921 10.10123966 4.23257611 - 4 Si 14.0000 4.07858583 1.29776963 6.13489550 + 1 Si 14.0000 1.06717871 5.22457310 3.12991221 + 2 Si 14.0000 4.15591409 5.59947438 7.18375479 + 3 Si 14.0000 1.32887284 9.66136039 4.16412344 + 4 Si 14.0000 3.89421997 1.16268708 6.14954356 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69295125 8.25758450 8.84335767 - 7 Mg 12.0000 4.43167379 3.14142479 1.52411394 - 8 O 8.0000 0.44028855 8.51888643 1.80259273 - 9 O 8.0000 4.68433648 2.88012287 8.56487888 - 10 O 8.0000 3.44374596 7.02902004 4.01032621 - 11 O 8.0000 1.68087907 4.36998926 6.35714540 - 12 O 8.0000 1.57022692 4.62873768 0.57636014 - 13 O 8.0000 3.55439812 6.77027161 9.79111147 - 14 O 8.0000 1.74225528 1.48429115 2.50535617 - 15 O 8.0000 3.38236975 9.91471815 7.86211544 - 16 O 8.0000 4.39918033 10.79218275 3.80322495 - 17 O 8.0000 0.72544470 0.60682655 6.56424667 - 18 O 8.0000 -0.00986014 7.70937391 5.77217949 - 19 O 8.0000 5.13448518 3.68963539 4.59529212 - 20 H 1.0000 4.72494394 7.45634005 2.46638607 - 21 H 1.0000 0.39968109 3.94266925 7.90108554 + 6 Mg 12.0000 0.74316062 7.64380470 8.79085291 + 7 Mg 12.0000 4.47993218 3.18024278 1.52281409 + 8 O 8.0000 0.70062749 8.24249372 1.66081338 + 9 O 8.0000 4.52246531 2.58155375 8.65285362 + 10 O 8.0000 3.65315495 6.68764305 3.84941256 + 11 O 8.0000 1.56993785 4.13640443 6.46425444 + 12 O 8.0000 1.69652476 4.48866303 0.23374477 + 13 O 8.0000 3.52656804 6.33538444 10.07992223 + 14 O 8.0000 1.42188546 1.44293226 2.69006897 + 15 O 8.0000 3.80120735 9.38111521 7.62359803 + 16 O 8.0000 4.46239761 10.47562856 3.50491755 + 17 O 8.0000 0.76069519 0.34841892 6.80874945 + 18 O 8.0000 0.05236431 7.28863440 5.58227848 + 19 O 8.0000 5.17072849 3.53541308 4.73138852 + 20 H 1.0000 4.68290791 8.23605354 3.99743656 + 21 H 1.0000 0.54018489 2.58799394 6.31623044 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.725 - omega= 725.5 + a1=< 6.636 -0.077 0.289 > + a2=< -0.031 10.985 -0.008 > + a3=< -1.382 -0.084 10.033 > + a= 6.643 b= 10.985 c= 10.128 + alpha= 90.495 beta= 95.338 gamma= 90.827 + omega= 735.7 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.623 > Atomic Mass ----------- @@ -262917,7 +65466,7 @@ warning: line search wanted E= -208.920100 found E= -208.911073 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:33:36 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:21:30 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -262946,6 +65495,8 @@ warning: line search wanted E= -208.920100 found E= -208.911073 Giving up se - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996397648392 48.00000000000001 3.6023516081229445E-005 number of processors used: 1 processor grid : 1 x 1 @@ -263002,20 +65553,20 @@ warning: line search wanted E= -208.920100 found E= -208.911073 Giving up se supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.725 - omega= 725.5 + lattice: a1=< 6.636 -0.077 0.289 > + a2=< -0.031 10.985 -0.008 > + a3=< -1.382 -0.084 10.033 > + reciprocal: b1=< 0.941 0.003 0.130 > + b2=< 0.006 0.572 0.006 > + b3=< -0.027 0.000 0.623 > + lattice: a= 6.643 b= 10.985 c= 10.128 + alpha= 90.495 beta= 95.338 gamma= 90.827 + omega= 735.7 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561751 + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516282 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -263030,83 +65581,85 @@ warning: line search wanted E= -208.920100 found E= -208.911073 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:33:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:21:33 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089153341E+03 -0.27558E-08 0.78603E-06 - 20 -0.2089153341E+03 -0.97886E-09 0.31383E-10 + 10 -0.2087713633E+03 -0.26969E-05 0.28599E-03 + 20 -0.2087713689E+03 -0.65567E-07 0.23030E-06 + 30 -0.2087713691E+03 -0.24432E-08 0.37708E-08 + 40 -0.2087713691E+03 -0.63388E-09 0.12291E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:33:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:21:45 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089153341E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2245655483E+02 ( 0.46784E+00/electron) - hartree energy : 0.4525538804E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271020595E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015637721E+03 ( -0.95983E+01/ion) + total energy : -0.2087713691E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2214667128E+02 ( 0.46139E+00/electron) + hartree energy : 0.4845185004E+02 ( 0.10094E+01/electron) + exc-corr energy : -0.5248417323E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978592389E+03 ( -0.94219E+01/ion) - kinetic (planewave) : 0.1488298929E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445812057E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145431308E+01 ( -0.86363E-01/electron) - V_Coul (planewave) : 0.9051077609E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815747712E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491126051E+00 + kinetic (planewave) : 0.1478628311E+03 ( 0.30805E+01/electron) + V_local (planewave) : -0.1506791416E+03 ( -0.31391E+01/electron) + V_nl (planewave) : -0.4063496470E+01 ( -0.84656E-01/electron) + V_Coul (planewave) : 0.9690370008E+02 ( 0.20188E+01/electron) + V_xc. (planewave) : -0.6787722187E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8502215120E+00 orbital energies: - 0.6075887E+00 ( 16.533eV) - 0.5942410E+00 ( 16.170eV) - 0.5826513E+00 ( 15.855eV) - 0.5540041E+00 ( 15.075eV) - 0.5472991E+00 ( 14.893eV) - 0.5289872E+00 ( 14.395eV) - 0.5220651E+00 ( 14.206eV) - 0.5146563E+00 ( 14.005eV) - 0.4889823E+00 ( 13.306eV) - 0.4829776E+00 ( 13.143eV) - 0.4635611E+00 ( 12.614eV) - 0.4615492E+00 ( 12.559eV) - 0.4560492E+00 ( 12.410eV) - 0.4410690E+00 ( 12.002eV) - 0.4346499E+00 ( 11.828eV) - 0.4307912E+00 ( 11.723eV) - 0.4054845E+00 ( 11.034eV) - 0.4046185E+00 ( 11.010eV) - 0.3875903E+00 ( 10.547eV) - 0.3516731E+00 ( 9.570eV) - 0.3415156E+00 ( 9.293eV) - 0.3350761E+00 ( 9.118eV) - 0.3301043E+00 ( 8.983eV) - 0.3092200E+00 ( 8.414eV) - 0.3017681E+00 ( 8.212eV) - 0.2980894E+00 ( 8.111eV) - 0.2834689E+00 ( 7.714eV) - 0.2715586E+00 ( 7.390eV) - 0.2519860E+00 ( 6.857eV) - 0.2329604E+00 ( 6.339eV) - 0.2111289E+00 ( 5.745eV) - 0.2010722E+00 ( 5.471eV) - 0.1745858E+00 ( 4.751eV) - 0.1713844E+00 ( 4.664eV) - 0.1690481E+00 ( 4.600eV) - 0.1294028E+00 ( 3.521eV) - -0.7416315E-01 ( -2.018eV) - -0.8142837E-01 ( -2.216eV) - -0.1379417E+00 ( -3.754eV) - -0.1469999E+00 ( -4.000eV) - -0.1587120E+00 ( -4.319eV) - -0.1837227E+00 ( -4.999eV) - -0.1854938E+00 ( -5.048eV) - -0.2343368E+00 ( -6.377eV) - -0.2509355E+00 ( -6.828eV) - -0.2868965E+00 ( -7.807eV) - -0.2994878E+00 ( -8.150eV) - -0.4044623E+00 ( -11.006eV) + 0.6475325E+00 ( 17.620eV) + 0.5834668E+00 ( 15.877eV) + 0.5808451E+00 ( 15.806eV) + 0.5693039E+00 ( 15.492eV) + 0.5491503E+00 ( 14.943eV) + 0.5358245E+00 ( 14.581eV) + 0.5199499E+00 ( 14.149eV) + 0.5130520E+00 ( 13.961eV) + 0.5021379E+00 ( 13.664eV) + 0.4856801E+00 ( 13.216eV) + 0.4714267E+00 ( 12.828eV) + 0.4676403E+00 ( 12.725eV) + 0.4583600E+00 ( 12.473eV) + 0.4324984E+00 ( 11.769eV) + 0.4291510E+00 ( 11.678eV) + 0.4136758E+00 ( 11.257eV) + 0.4085088E+00 ( 11.116eV) + 0.3940451E+00 ( 10.723eV) + 0.3842589E+00 ( 10.456eV) + 0.3748046E+00 ( 10.199eV) + 0.3551443E+00 ( 9.664eV) + 0.3394723E+00 ( 9.238eV) + 0.3186986E+00 ( 8.672eV) + 0.3158766E+00 ( 8.596eV) + 0.2948735E+00 ( 8.024eV) + 0.2882542E+00 ( 7.844eV) + 0.2872132E+00 ( 7.816eV) + 0.2589498E+00 ( 7.046eV) + 0.2496771E+00 ( 6.794eV) + 0.2274836E+00 ( 6.190eV) + 0.2038758E+00 ( 5.548eV) + 0.1786263E+00 ( 4.861eV) + 0.1778533E+00 ( 4.840eV) + 0.1397423E+00 ( 3.803eV) + 0.1383916E+00 ( 3.766eV) + 0.8958505E-01 ( 2.438eV) + -0.4679612E-01 ( -1.273eV) + -0.9431899E-01 ( -2.567eV) + -0.1393612E+00 ( -3.792eV) + -0.1434090E+00 ( -3.902eV) + -0.1727370E+00 ( -4.700eV) + -0.1742818E+00 ( -4.742eV) + -0.1844878E+00 ( -5.020eV) + -0.2262049E+00 ( -6.155eV) + -0.2625241E+00 ( -7.144eV) + -0.3051516E+00 ( -8.304eV) + -0.3342898E+00 ( -9.097eV) + -0.4281324E+00 ( -11.650eV) - Total PSPW energy : -0.2089153341E+03 + Total PSPW energy : -0.2087713691E+03 === Spin Contamination === @@ -263142,32 +65695,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00160 0.00307 0.00342 ) - 2 Si ( 0.00160 -0.00307 -0.00342 ) - 3 Si ( 0.00336 -0.00159 -0.00561 ) - 4 Si ( -0.00336 0.00159 0.00561 ) + 1 Si ( -0.01083 0.00141 -0.01773 ) + 2 Si ( 0.01083 -0.00141 0.01773 ) + 3 Si ( -0.01430 0.01206 0.01249 ) + 4 Si ( 0.01430 -0.01206 -0.01249 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00096 0.00307 -0.00181 ) - 7 Mg ( 0.00096 -0.00307 0.00181 ) - 8 O ( 0.01423 0.00643 -0.01025 ) - 9 O ( -0.01423 -0.00643 0.01025 ) - 10 O ( 0.00709 0.01423 0.02765 ) - 11 O ( -0.00709 -0.01423 -0.02765 ) - 12 O ( -0.00727 0.00044 0.02227 ) - 13 O ( 0.00727 -0.00044 -0.02227 ) - 14 O ( -0.01065 -0.00411 0.00216 ) - 15 O ( 0.01065 0.00411 -0.00216 ) - 16 O ( -0.01504 0.00656 0.01760 ) - 17 O ( 0.01504 -0.00656 -0.01760 ) - 18 O ( -0.00445 -0.00413 0.00660 ) - 19 O ( 0.00445 0.00413 -0.00660 ) - 20 H ( 0.00337 0.00072 -0.00018 ) - 21 H ( -0.00337 -0.00072 0.00018 ) + 6 Mg ( 0.02085 0.01808 0.02281 ) + 7 Mg ( -0.02085 -0.01808 -0.02281 ) + 8 O ( -0.00241 0.00618 0.01588 ) + 9 O ( 0.00241 -0.00618 -0.01588 ) + 10 O ( -0.01673 -0.00361 0.06314 ) + 11 O ( 0.01673 0.00361 -0.06314 ) + 12 O ( 0.00982 0.01403 0.04137 ) + 13 O ( -0.00982 -0.01403 -0.04137 ) + 14 O ( 0.02280 0.01306 -0.00599 ) + 15 O ( -0.02280 -0.01306 0.00599 ) + 16 O ( -0.01277 0.02801 0.04095 ) + 17 O ( 0.01277 -0.02801 -0.04095 ) + 18 O ( -0.00672 0.00042 0.00733 ) + 19 O ( 0.00672 -0.00042 -0.00733 ) + 20 H ( 0.00003 0.00152 -0.03345 ) + 21 H ( -0.00003 -0.00152 0.03345 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.748955E-01 - |F|/nion = 0.356645E-02 - max|Fatom|= 0.318967E-01 ( 1.640eV/Angstrom) + |F| = 0.163543E+00 + |F|/nion = 0.778779E-02 + max|Fatom|= 0.654172E-01 ( 3.364eV/Angstrom) pseudopotential is not correctly formatted: @@ -263194,23 +65747,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03640 0.01797 -0.01418 ) - ( 0.02791 0.03023 -0.00549 ) - ( -0.01619 -0.00342 0.00391 ) + S = ( 0.01193 0.02309 -0.07230 ) + ( 0.02923 0.00797 -0.04706 ) + ( -0.08485 -0.04193 0.11606 ) =================================================== - |S| = 0.62135E-01 - pressure = 0.235E-01 au - = 0.692E+01 Mbar - = 0.692E+03 GPa - = 0.683E+07 atm + |S| = 0.17738E+00 + pressure = 0.453E-01 au + = 0.133E+02 Mbar + = 0.133E+04 GPa + = 0.132E+08 atm - dE/da = 0.03343 - dE/db = 0.02980 - dE/dc = 0.00546 - dE/dalpha = 0.06160 - dE/dbeta = 0.13300 - dE/dgamma = -0.20225 + dE/da = 0.00788 + dE/db = 0.00794 + dE/dc = 0.12523 + dE/dalpha = 0.47319 + dE/dbeta = 0.56647 + dE/dgamma = -0.18945 output psi filename:/scratch/talc3/talc3.movecs @@ -263219,51 +65772,49 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.306703E+01 - main loop : 0.900370E+01 - epilogue : 0.399842E-01 - total : 0.121107E+02 - cputime/step: 0.321561E+00 ( 28 evalulations, 12 linesearches) + prologue : 0.305873E+01 + main loop : 0.168898E+02 + epilogue : 0.370631E-01 + total : 0.199856E+02 + cputime/step: 0.216536E+00 ( 78 evalulations, 34 linesearches) Time spent doing total step - FFTs : 0.642159E-01 0.229342E-02 - dot products : 0.956930E+00 0.341761E-01 - geodesic : 0.731320E+00 0.261186E-01 - ffm_dgemm : 0.153091E+00 0.546754E-02 - fmf_dgemm : 0.583969E+00 0.208560E-01 - m_diagonalize : 0.150940E-01 0.539073E-03 + FFTs : 0.121339E+00 0.155562E-02 + dot products : 0.266325E+01 0.341443E-01 + geodesic : 0.222448E+01 0.285189E-01 + ffm_dgemm : 0.415363E+00 0.532516E-02 + fmf_dgemm : 0.174555E+01 0.223789E-01 + m_diagonalize : 0.392179E-01 0.502794E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.993657E-01 0.354878E-02 - local pseudopotentials : 0.549889E-02 0.196389E-03 - non-local pseudopotentials : 0.130696E+01 0.466770E-01 - hartree potentials : 0.381589E-02 0.136282E-03 - ion-ion interaction : 0.153393E+01 0.547832E-01 - structure factors : 0.564067E-01 0.201453E-02 - phase factors : 0.510216E-04 0.182220E-05 - masking and packing : 0.173497E+00 0.619632E-02 - queue fft : 0.133330E+01 0.476178E-01 - queue fft (serial) : 0.729734E+00 0.260619E-01 - queue fft (message passing): 0.499905E+00 0.178537E-01 + exchange correlation : 0.275273E+00 0.352914E-02 + local pseudopotentials : 0.450611E-02 0.577707E-04 + non-local pseudopotentials : 0.353586E+01 0.453315E-01 + hartree potentials : 0.118690E-01 0.152166E-03 + ion-ion interaction : 0.212556E+01 0.272508E-01 + structure factors : 0.113611E+00 0.145655E-02 + phase factors : 0.612736E-04 0.785559E-06 + masking and packing : 0.356964E+00 0.457646E-02 + queue fft : 0.353823E+01 0.453620E-01 + queue fft (serial) : 0.193741E+01 0.248386E-01 + queue fft (message passing): 0.130548E+01 0.167369E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:33:48 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:21:50 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 187 -208.91533412 4.7D-03 0.26366 0.08369 0.00003 0.00012 13387.9 - ok ok +@ 52 -208.77136907 -3.0D-04 0.65686 0.19087 0.00085 0.00713 4414.3 + ok - Forcing step in negative mode 1 eval=-3.2D+03 grad=-2.1D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-6.9D+00 grad= 3.6D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.3D+00 grad= 3.0D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.2D-01 grad=-1.4D-02 step= 2.7D-02 - Restricting overall step due to uphill motion. alpha= 0.50 + Taking step in negative mode 1 eval=-6.9D+00 grad= 1.1D-01 step=-1.6D-02 + Restricting large step in mode 2 eval= 2.9D-01 step= 3.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.28 **************************************************** * * * NWPW PSPW Calculation * @@ -263279,7 +65830,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:33:48 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:21:50 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -263309,7 +65860,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991377634380 48.00000000000001 8.6223656197148557E-005 + 47.99974962560506 48.00000000000000 2.5037439493758029E-004 number of processors used: 1 processor grid : 1 x 1 @@ -263366,20 +65917,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.630 -0.300 0.630 > - a2=< -0.244 11.240 0.112 > - a3=< -1.261 0.456 9.621 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.243 c= 9.714 - alpha= 86.583 beta= 92.159 gamma= 93.764 - omega= 724.8 + lattice: a1=< 6.635 -0.078 0.372 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.375 -0.080 10.028 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.035 0.000 0.622 > + lattice: a= 6.646 b= 10.983 c= 10.122 + alpha= 90.461 beta= 94.591 gamma= 90.840 + omega= 736.3 - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564752 + madelung= 1.62539551 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -263394,85 +65945,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:33:51 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:21:53 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089077894E+03 -0.23771E-04 0.54218E-02 - 20 -0.2089078302E+03 -0.30254E-06 0.12641E-05 - 30 -0.2089078308E+03 -0.60457E-08 0.11595E-07 - 40 -0.2089078308E+03 -0.85393E-09 0.21796E-09 + 10 -0.2087725874E+03 -0.84230E-04 0.87340E-02 + 20 -0.2087727594E+03 -0.20492E-05 0.67495E-05 + 30 -0.2087727642E+03 -0.72690E-07 0.11646E-06 + 40 -0.2087727644E+03 -0.18823E-08 0.60369E-08 + 50 -0.2087727644E+03 -0.82987E-09 0.23199E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:34:03 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:22:08 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089078308E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2249651706E+02 ( 0.46868E+00/electron) - hartree energy : 0.4525915362E+02 ( 0.94290E+00/electron) - exc-corr energy : -0.5271939551E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2015950421E+03 ( -0.95998E+01/ion) + total energy : -0.2087727644E+03 ( -0.99416E+01/ion) + total orbital energy: 0.2205130021E+02 ( 0.45940E+00/electron) + hartree energy : 0.4849361956E+02 ( 0.10103E+01/electron) + exc-corr energy : -0.5248007588E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977225062E+03 ( -0.94154E+01/ion) - kinetic (planewave) : 0.1488667276E+03 ( 0.31014E+01/electron) - V_local (planewave) : -0.1445716258E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4147648615E+01 ( -0.86409E-01/electron) - V_Coul (planewave) : 0.9051830725E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6816924336E+02 ( -0.14202E+01/electron) - Virial Coefficient : -0.8488814967E+00 + kinetic (planewave) : 0.1478192816E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1508309411E+03 ( -0.31423E+01/electron) + V_nl (planewave) : -0.4052142410E+01 ( -0.84420E-01/electron) + V_Coul (planewave) : 0.9698723911E+02 ( 0.20206E+01/electron) + V_xc. (planewave) : -0.6787213704E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8508225722E+00 orbital energies: - 0.6091319E+00 ( 16.575eV) - 0.5944509E+00 ( 16.176eV) - 0.5832714E+00 ( 15.872eV) - 0.5543681E+00 ( 15.085eV) - 0.5473058E+00 ( 14.893eV) - 0.5288463E+00 ( 14.391eV) - 0.5235227E+00 ( 14.246eV) - 0.5160276E+00 ( 14.042eV) - 0.4891142E+00 ( 13.310eV) - 0.4836037E+00 ( 13.160eV) - 0.4650472E+00 ( 12.655eV) - 0.4629873E+00 ( 12.599eV) - 0.4569472E+00 ( 12.434eV) - 0.4403716E+00 ( 11.983eV) - 0.4354794E+00 ( 11.850eV) - 0.4303692E+00 ( 11.711eV) - 0.4057930E+00 ( 11.042eV) - 0.4049179E+00 ( 11.018eV) - 0.3876424E+00 ( 10.548eV) - 0.3522373E+00 ( 9.585eV) - 0.3420908E+00 ( 9.309eV) - 0.3345306E+00 ( 9.103eV) - 0.3304331E+00 ( 8.992eV) - 0.3111384E+00 ( 8.467eV) - 0.3029000E+00 ( 8.242eV) - 0.2988168E+00 ( 8.131eV) - 0.2833825E+00 ( 7.711eV) - 0.2712277E+00 ( 7.381eV) - 0.2519797E+00 ( 6.857eV) - 0.2333657E+00 ( 6.350eV) - 0.2119071E+00 ( 5.766eV) - 0.2008277E+00 ( 5.465eV) - 0.1756023E+00 ( 4.778eV) - 0.1713308E+00 ( 4.662eV) - 0.1692541E+00 ( 4.606eV) - 0.1288712E+00 ( 3.507eV) - -0.7393307E-01 ( -2.012eV) - -0.8062125E-01 ( -2.194eV) - -0.1378051E+00 ( -3.750eV) - -0.1466785E+00 ( -3.991eV) - -0.1582840E+00 ( -4.307eV) - -0.1836029E+00 ( -4.996eV) - -0.1849178E+00 ( -5.032eV) - -0.2342499E+00 ( -6.374eV) - -0.2503964E+00 ( -6.814eV) - -0.2864133E+00 ( -7.794eV) - -0.2995640E+00 ( -8.152eV) - -0.4043690E+00 ( -11.004eV) + 0.6433990E+00 ( 17.508eV) + 0.5816391E+00 ( 15.827eV) + 0.5774385E+00 ( 15.713eV) + 0.5693965E+00 ( 15.494eV) + 0.5489436E+00 ( 14.938eV) + 0.5342958E+00 ( 14.539eV) + 0.5184469E+00 ( 14.108eV) + 0.5118452E+00 ( 13.928eV) + 0.5019750E+00 ( 13.660eV) + 0.4866065E+00 ( 13.241eV) + 0.4698513E+00 ( 12.785eV) + 0.4669568E+00 ( 12.707eV) + 0.4579513E+00 ( 12.462eV) + 0.4298352E+00 ( 11.697eV) + 0.4292573E+00 ( 11.681eV) + 0.4143851E+00 ( 11.276eV) + 0.4071533E+00 ( 11.079eV) + 0.3926520E+00 ( 10.685eV) + 0.3844529E+00 ( 10.462eV) + 0.3731559E+00 ( 10.154eV) + 0.3537176E+00 ( 9.625eV) + 0.3371791E+00 ( 9.175eV) + 0.3178204E+00 ( 8.648eV) + 0.3153292E+00 ( 8.581eV) + 0.2942335E+00 ( 8.007eV) + 0.2890295E+00 ( 7.865eV) + 0.2861957E+00 ( 7.788eV) + 0.2598792E+00 ( 7.072eV) + 0.2487196E+00 ( 6.768eV) + 0.2258559E+00 ( 6.146eV) + 0.2030442E+00 ( 5.525eV) + 0.1783957E+00 ( 4.854eV) + 0.1764678E+00 ( 4.802eV) + 0.1382076E+00 ( 3.761eV) + 0.1378637E+00 ( 3.751eV) + 0.8845943E-01 ( 2.407eV) + -0.4861111E-01 ( -1.323eV) + -0.9505325E-01 ( -2.587eV) + -0.1400606E+00 ( -3.811eV) + -0.1451750E+00 ( -3.950eV) + -0.1736236E+00 ( -4.725eV) + -0.1763215E+00 ( -4.798eV) + -0.1837665E+00 ( -5.001eV) + -0.2269042E+00 ( -6.174eV) + -0.2641151E+00 ( -7.187eV) + -0.3073870E+00 ( -8.364eV) + -0.3344020E+00 ( -9.100eV) + -0.4289655E+00 ( -11.673eV) - Total PSPW energy : -0.2089078308E+03 + Total PSPW energy : -0.2087727644E+03 === Spin Contamination === @@ -263508,43 +66060,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309092E+01 - main loop : 0.118272E+02 - epilogue : 0.401311E-01 - total : 0.149582E+02 - cputime/step: 0.149711E+00 ( 79 evalulations, 35 linesearches) + prologue : 0.305894E+01 + main loop : 0.155593E+02 + epilogue : 0.371561E-01 + total : 0.186554E+02 + cputime/step: 0.160405E+00 ( 97 evalulations, 42 linesearches) Time spent doing total step - FFTs : 0.989194E-01 0.125214E-02 - dot products : 0.207647E+01 0.262844E-01 - geodesic : 0.216975E+01 0.274652E-01 - ffm_dgemm : 0.448618E+00 0.567871E-02 - fmf_dgemm : 0.177970E+01 0.225278E-01 - m_diagonalize : 0.419021E-01 0.530406E-03 + FFTs : 0.118894E+00 0.122571E-02 + dot products : 0.324737E+01 0.334780E-01 + geodesic : 0.279791E+01 0.288445E-01 + ffm_dgemm : 0.521046E+00 0.537161E-02 + fmf_dgemm : 0.210962E+01 0.217486E-01 + m_diagonalize : 0.486224E-01 0.501262E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.280583E+00 0.355169E-02 - local pseudopotentials : 0.635862E-03 0.804889E-05 - non-local pseudopotentials : 0.273674E+01 0.346422E-01 - hartree potentials : 0.103922E-01 0.131547E-03 - ion-ion interaction : 0.118066E+01 0.149451E-01 - structure factors : 0.876861E-01 0.110995E-02 - phase factors : 0.498295E-04 0.630753E-06 - masking and packing : 0.420799E+00 0.532656E-02 - queue fft : 0.377198E+01 0.477466E-01 - queue fft (serial) : 0.204540E+01 0.258912E-01 - queue fft (message passing): 0.143551E+01 0.181710E-01 + exchange correlation : 0.342076E+00 0.352655E-02 + local pseudopotentials : 0.584126E-03 0.602191E-05 + non-local pseudopotentials : 0.415852E+01 0.428714E-01 + hartree potentials : 0.149026E-01 0.153635E-03 + ion-ion interaction : 0.147441E+01 0.152001E-01 + structure factors : 0.124830E+00 0.128691E-02 + phase factors : 0.579357E-04 0.597275E-06 + masking and packing : 0.433115E+00 0.446510E-02 + queue fft : 0.443942E+01 0.457672E-01 + queue fft (serial) : 0.239203E+01 0.246601E-01 + queue fft (message passing): 0.165957E+01 0.171090E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:34:03 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:22:08 2011 <<< Line search: - step= 0.50 grad=-4.0D-03 hess= 3.8D-02 energy= -208.907831 mode=bracket - new step= 0.05 predicted energy= -208.915439 + step= 0.28 grad=-5.1D-02 hess= 1.7D-01 energy= -208.772764 mode=downhill + new step= 0.15 predicted energy= -208.775291 **************************************************** * * * NWPW PSPW Calculation * @@ -263560,7 +66112,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:34:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:22:08 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -263589,6 +66141,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991659869666 48.00000000000000 8.3401303342611754E-005 number of processors used: 1 processor grid : 1 x 1 @@ -263645,20 +66199,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.180 gamma= 93.729 - omega= 725.4 + lattice: a1=< 6.635 -0.077 0.335 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.378 -0.082 10.030 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.031 0.000 0.622 > + lattice: a= 6.644 b= 10.984 c= 10.125 + alpha= 90.476 beta= 94.923 gamma= 90.834 + omega= 736.0 - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562065 + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62527579 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -263673,85 +66227,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:34:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:22:11 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089110686E+03 -0.20807E-04 0.43335E-02 - 20 -0.2089111036E+03 -0.26223E-06 0.11045E-05 - 30 -0.2089111041E+03 -0.53249E-08 0.10475E-07 - 40 -0.2089111041E+03 -0.75994E-09 0.19395E-09 + 10 -0.2087786883E+03 -0.17418E-04 0.17348E-02 + 20 -0.2087787242E+03 -0.42554E-06 0.14013E-05 + 30 -0.2087787252E+03 -0.15455E-07 0.24630E-07 + 40 -0.2087787252E+03 -0.39611E-09 0.13923E-08 + 50 -0.2087787252E+03 -0.27381E-09 0.17478E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:34:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:22:27 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089111041E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246161987E+02 ( 0.46795E+00/electron) - hartree energy : 0.4525274052E+02 ( 0.94277E+00/electron) - exc-corr energy : -0.5271052071E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015673081E+03 ( -0.95984E+01/ion) + total energy : -0.2087787252E+03 ( -0.99418E+01/ion) + total orbital energy: 0.2209268403E+02 ( 0.46026E+00/electron) + hartree energy : 0.4848055740E+02 ( 0.10100E+01/electron) + exc-corr energy : -0.5248303683E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1977837476E+03 ( -0.94183E+01/ion) - kinetic (planewave) : 0.1488247428E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445703686E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4140389983E+01 ( -0.86258E-01/electron) - V_Coul (planewave) : 0.9050548105E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815784534E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490733500E+00 + kinetic (planewave) : 0.1478507264E+03 ( 0.30802E+01/electron) + V_local (planewave) : -0.1507809048E+03 ( -0.31413E+01/electron) + V_nl (planewave) : -0.4062319843E+01 ( -0.84632E-01/electron) + V_Coul (planewave) : 0.9696111480E+02 ( 0.20200E+01/electron) + V_xc. (planewave) : -0.6787593256E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8505743965E+00 orbital energies: - 0.6079149E+00 ( 16.542eV) - 0.5942168E+00 ( 16.170eV) - 0.5827324E+00 ( 15.857eV) - 0.5539916E+00 ( 15.075eV) - 0.5472054E+00 ( 14.890eV) - 0.5290350E+00 ( 14.396eV) - 0.5221905E+00 ( 14.210eV) - 0.5149145E+00 ( 14.012eV) - 0.4890775E+00 ( 13.309eV) - 0.4830022E+00 ( 13.143eV) - 0.4637026E+00 ( 12.618eV) - 0.4617499E+00 ( 12.565eV) - 0.4561427E+00 ( 12.412eV) - 0.4410437E+00 ( 12.002eV) - 0.4348423E+00 ( 11.833eV) - 0.4308197E+00 ( 11.723eV) - 0.4054452E+00 ( 11.033eV) - 0.4046186E+00 ( 11.010eV) - 0.3876205E+00 ( 10.548eV) - 0.3517883E+00 ( 9.573eV) - 0.3415614E+00 ( 9.294eV) - 0.3351463E+00 ( 9.120eV) - 0.3301358E+00 ( 8.984eV) - 0.3094045E+00 ( 8.419eV) - 0.3019002E+00 ( 8.215eV) - 0.2981634E+00 ( 8.114eV) - 0.2835108E+00 ( 7.715eV) - 0.2715408E+00 ( 7.389eV) - 0.2519937E+00 ( 6.857eV) - 0.2330204E+00 ( 6.341eV) - 0.2111745E+00 ( 5.746eV) - 0.2010417E+00 ( 5.471eV) - 0.1748114E+00 ( 4.757eV) - 0.1713327E+00 ( 4.662eV) - 0.1690566E+00 ( 4.600eV) - 0.1293815E+00 ( 3.521eV) - -0.7418557E-01 ( -2.019eV) - -0.8137367E-01 ( -2.214eV) - -0.1379454E+00 ( -3.754eV) - -0.1469879E+00 ( -4.000eV) - -0.1586765E+00 ( -4.318eV) - -0.1837452E+00 ( -5.000eV) - -0.1854593E+00 ( -5.047eV) - -0.2343487E+00 ( -6.377eV) - -0.2508832E+00 ( -6.827eV) - -0.2868449E+00 ( -7.806eV) - -0.2995008E+00 ( -8.150eV) - -0.4044689E+00 ( -11.006eV) + 0.6451645E+00 ( 17.556eV) + 0.5822737E+00 ( 15.845eV) + 0.5788129E+00 ( 15.750eV) + 0.5692875E+00 ( 15.491eV) + 0.5489852E+00 ( 14.939eV) + 0.5349871E+00 ( 14.558eV) + 0.5191667E+00 ( 14.127eV) + 0.5122927E+00 ( 13.940eV) + 0.5016999E+00 ( 13.652eV) + 0.4861885E+00 ( 13.230eV) + 0.4706629E+00 ( 12.807eV) + 0.4674414E+00 ( 12.720eV) + 0.4581470E+00 ( 12.467eV) + 0.4307328E+00 ( 11.721eV) + 0.4294434E+00 ( 11.686eV) + 0.4139127E+00 ( 11.263eV) + 0.4077315E+00 ( 11.095eV) + 0.3930268E+00 ( 10.695eV) + 0.3843591E+00 ( 10.459eV) + 0.3738961E+00 ( 10.174eV) + 0.3543347E+00 ( 9.642eV) + 0.3380990E+00 ( 9.200eV) + 0.3181884E+00 ( 8.658eV) + 0.3154527E+00 ( 8.584eV) + 0.2945984E+00 ( 8.016eV) + 0.2882273E+00 ( 7.843eV) + 0.2872855E+00 ( 7.817eV) + 0.2593707E+00 ( 7.058eV) + 0.2492068E+00 ( 6.781eV) + 0.2265195E+00 ( 6.164eV) + 0.2034827E+00 ( 5.537eV) + 0.1781287E+00 ( 4.847eV) + 0.1774210E+00 ( 4.828eV) + 0.1387708E+00 ( 3.776eV) + 0.1382477E+00 ( 3.762eV) + 0.8899976E-01 ( 2.422eV) + -0.4783691E-01 ( -1.302eV) + -0.9470212E-01 ( -2.577eV) + -0.1397145E+00 ( -3.802eV) + -0.1443616E+00 ( -3.928eV) + -0.1731605E+00 ( -4.712eV) + -0.1753695E+00 ( -4.772eV) + -0.1840014E+00 ( -5.007eV) + -0.2265686E+00 ( -6.165eV) + -0.2633139E+00 ( -7.165eV) + -0.3063394E+00 ( -8.336eV) + -0.3343073E+00 ( -9.097eV) + -0.4285286E+00 ( -11.661eV) - Total PSPW energy : -0.2089111041E+03 + Total PSPW energy : -0.2087787252E+03 === Spin Contamination === @@ -263787,40 +66342,115 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306777E+01 - main loop : 0.119012E+02 - epilogue : 0.402100E-01 - total : 0.150092E+02 - cputime/step: 0.150648E+00 ( 79 evalulations, 35 linesearches) + prologue : 0.305976E+01 + main loop : 0.157777E+02 + epilogue : 0.374572E-01 + total : 0.188750E+02 + cputime/step: 0.159371E+00 ( 99 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.994923E-01 0.125940E-02 - dot products : 0.214861E+01 0.271976E-01 - geodesic : 0.230707E+01 0.292034E-01 - ffm_dgemm : 0.447819E+00 0.566859E-02 - fmf_dgemm : 0.176045E+01 0.222842E-01 - m_diagonalize : 0.417168E-01 0.528061E-03 + FFTs : 0.121082E+00 0.122305E-02 + dot products : 0.336811E+01 0.340213E-01 + geodesic : 0.269683E+01 0.272407E-01 + ffm_dgemm : 0.510973E+00 0.516135E-02 + fmf_dgemm : 0.208300E+01 0.210404E-01 + m_diagonalize : 0.474436E-01 0.479229E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.279925E+00 0.354335E-02 - local pseudopotentials : 0.662088E-03 0.838087E-05 - non-local pseudopotentials : 0.270777E+01 0.342756E-01 - hartree potentials : 0.100453E-01 0.127156E-03 - ion-ion interaction : 0.118102E+01 0.149496E-01 - structure factors : 0.879493E-01 0.111328E-02 - phase factors : 0.519753E-04 0.657915E-06 - masking and packing : 0.423613E+00 0.536219E-02 - queue fft : 0.375988E+01 0.475934E-01 - queue fft (serial) : 0.203282E+01 0.257319E-01 - queue fft (message passing): 0.143501E+01 0.181647E-01 + exchange correlation : 0.351222E+00 0.354770E-02 + local pseudopotentials : 0.579119E-03 0.584968E-05 + non-local pseudopotentials : 0.434690E+01 0.439081E-01 + hartree potentials : 0.149164E-01 0.150671E-03 + ion-ion interaction : 0.147423E+01 0.148912E-01 + structure factors : 0.127269E+00 0.128554E-02 + phase factors : 0.607967E-04 0.614108E-06 + masking and packing : 0.443573E+00 0.448053E-02 + queue fft : 0.454079E+01 0.458666E-01 + queue fft (serial) : 0.244264E+01 0.246731E-01 + queue fft (message passing): 0.170391E+01 0.172112E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:34:18 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:22:27 2011 <<< + + -------- + Step 53 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06929460 5.22664583 3.13838299 + 2 Si 14.0000 4.15635673 5.59773815 7.22018823 + 3 Si 14.0000 1.32961029 9.66498520 4.17582791 + 4 Si 14.0000 3.89604103 1.15939878 6.18274331 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74338658 7.64349534 8.80604089 + 7 Mg 12.0000 4.48226474 3.18088863 1.55253033 + 8 O 8.0000 0.69901370 8.24254281 1.66938096 + 9 O 8.0000 4.52663763 2.58184117 8.68919025 + 10 O 8.0000 3.65416152 6.69028594 3.88937369 + 11 O 8.0000 1.57148981 4.13409804 6.46919753 + 12 O 8.0000 1.69783667 4.48976292 0.25121446 + 13 O 8.0000 3.52781466 6.33462106 10.10735676 + 14 O 8.0000 1.42404510 1.44782928 2.69622783 + 15 O 8.0000 3.80160623 9.37655470 7.66234338 + 16 O 8.0000 4.45960146 10.48067898 3.54856563 + 17 O 8.0000 0.76604986 0.34370500 6.81000558 + 18 O 8.0000 0.05362857 7.28857549 5.58957977 + 19 O 8.0000 5.17202276 3.53580849 4.76899144 + 20 H 1.0000 4.68943477 8.23666020 4.03714639 + 21 H 1.0000 0.53621655 2.58772378 6.32142483 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.077 0.335 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.378 -0.082 10.030 > + a= 6.644 b= 10.984 c= 10.125 + alpha= 90.476 beta= 94.923 gamma= 90.834 + omega= 736.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.031 0.000 0.622 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + **************************************************** * * * NWPW PSPW Calculation * @@ -263836,7 +66466,2062 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:34:18 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:22:27 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.335 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.378 -0.082 10.030 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.031 0.000 0.622 > + lattice: a= 6.644 b= 10.984 c= 10.125 + alpha= 90.476 beta= 94.923 gamma= 90.834 + omega= 736.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62527579 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087787252E+03 -0.11556E-09 0.11967E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087787252E+03 ( -0.99418E+01/ion) + total orbital energy: 0.2209268348E+02 ( 0.46026E+00/electron) + hartree energy : 0.4848055681E+02 ( 0.10100E+01/electron) + exc-corr energy : -0.5248303671E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1977837476E+03 ( -0.94183E+01/ion) + + kinetic (planewave) : 0.1478507256E+03 ( 0.30802E+01/electron) + V_local (planewave) : -0.1507809037E+03 ( -0.31413E+01/electron) + V_nl (planewave) : -0.4062319623E+01 ( -0.84632E-01/electron) + V_Coul (planewave) : 0.9696111361E+02 ( 0.20200E+01/electron) + V_xc. (planewave) : -0.6787593241E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8505743993E+00 + + orbital energies: + 0.6451645E+00 ( 17.556eV) + 0.5822737E+00 ( 15.845eV) + 0.5788129E+00 ( 15.750eV) + 0.5692875E+00 ( 15.491eV) + 0.5489852E+00 ( 14.939eV) + 0.5349871E+00 ( 14.558eV) + 0.5191667E+00 ( 14.127eV) + 0.5122927E+00 ( 13.940eV) + 0.5016999E+00 ( 13.652eV) + 0.4861885E+00 ( 13.230eV) + 0.4706629E+00 ( 12.807eV) + 0.4674413E+00 ( 12.720eV) + 0.4581470E+00 ( 12.467eV) + 0.4307328E+00 ( 11.721eV) + 0.4294434E+00 ( 11.686eV) + 0.4139127E+00 ( 11.263eV) + 0.4077315E+00 ( 11.095eV) + 0.3930268E+00 ( 10.695eV) + 0.3843590E+00 ( 10.459eV) + 0.3738961E+00 ( 10.174eV) + 0.3543346E+00 ( 9.642eV) + 0.3380990E+00 ( 9.200eV) + 0.3181884E+00 ( 8.658eV) + 0.3154527E+00 ( 8.584eV) + 0.2945984E+00 ( 8.016eV) + 0.2882273E+00 ( 7.843eV) + 0.2872855E+00 ( 7.817eV) + 0.2593707E+00 ( 7.058eV) + 0.2492068E+00 ( 6.781eV) + 0.2265195E+00 ( 6.164eV) + 0.2034827E+00 ( 5.537eV) + 0.1781287E+00 ( 4.847eV) + 0.1774210E+00 ( 4.828eV) + 0.1387708E+00 ( 3.776eV) + 0.1382477E+00 ( 3.762eV) + 0.8899975E-01 ( 2.422eV) + -0.4783691E-01 ( -1.302eV) + -0.9470213E-01 ( -2.577eV) + -0.1397145E+00 ( -3.802eV) + -0.1443617E+00 ( -3.928eV) + -0.1731605E+00 ( -4.712eV) + -0.1753695E+00 ( -4.772eV) + -0.1840014E+00 ( -5.007eV) + -0.2265686E+00 ( -6.165eV) + -0.2633139E+00 ( -7.165eV) + -0.3063394E+00 ( -8.336eV) + -0.3343073E+00 ( -9.097eV) + -0.4285287E+00 ( -11.661eV) + + Total PSPW energy : -0.2087787252E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01122 0.00262 -0.01489 ) + 2 Si ( 0.01122 -0.00262 0.01489 ) + 3 Si ( -0.01270 0.00972 0.00766 ) + 4 Si ( 0.01270 -0.00972 -0.00766 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02082 0.01637 0.01929 ) + 7 Mg ( -0.02082 -0.01637 -0.01929 ) + 8 O ( 0.00125 0.00551 0.01719 ) + 9 O ( -0.00125 -0.00551 -0.01719 ) + 10 O ( -0.00752 -0.00553 0.05099 ) + 11 O ( 0.00752 0.00553 -0.05099 ) + 12 O ( 0.01192 0.00287 0.04832 ) + 13 O ( -0.01192 -0.00287 -0.04832 ) + 14 O ( 0.02378 0.00247 0.00809 ) + 15 O ( -0.02378 -0.00247 -0.00809 ) + 16 O ( -0.02038 0.02887 0.02349 ) + 17 O ( 0.02038 -0.02887 -0.02349 ) + 18 O ( -0.00255 -0.00687 0.02541 ) + 19 O ( 0.00255 0.00687 -0.02541 ) + 20 H ( -0.00020 -0.00021 -0.03185 ) + 21 H ( 0.00020 0.00021 0.03185 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.150952E+00 + |F|/nion = 0.718817E-02 + max|Fatom|= 0.518343E-01 ( 2.665eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.01639 0.02658 -0.06703 ) + ( 0.03506 0.00941 -0.04629 ) + ( -0.07646 -0.04088 0.11680 ) + =================================================== + |S| = 0.17346E+00 + pressure = 0.475E-01 au + = 0.140E+02 Mbar + = 0.140E+04 GPa + = 0.138E+08 atm + + + dE/da = 0.01210 + dE/db = 0.00935 + dE/dc = 0.12521 + dE/dalpha = 0.46479 + dE/dbeta = 0.51276 + dE/dgamma = -0.22926 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222464E+00 + main loop : 0.566947E+01 + epilogue : 0.362649E-01 + total : 0.592819E+01 + cputime/step: 0.141737E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336032E-01 0.840080E-02 + dot products : 0.422721E+00 0.105680E+00 + geodesic : 0.492845E-01 0.123211E-01 + ffm_dgemm : 0.158579E-01 0.396448E-02 + fmf_dgemm : 0.443234E-01 0.110809E-01 + m_diagonalize : 0.246024E-02 0.615060E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141227E-01 0.353068E-02 + local pseudopotentials : 0.448298E-02 0.112075E-02 + non-local pseudopotentials : 0.654182E+00 0.163545E+00 + hartree potentials : 0.665188E-03 0.166297E-03 + ion-ion interaction : 0.123784E+01 0.309461E+00 + structure factors : 0.334933E-01 0.837332E-02 + phase factors : 0.567436E-04 0.141859E-04 + masking and packing : 0.461175E-01 0.115294E-01 + queue fft : 0.194140E+00 0.485349E-01 + queue fft (serial) : 0.100525E+00 0.251312E-01 + queue fft (message passing): 0.762649E-01 0.190662E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 53 -208.77872522 -7.4D-03 0.52222 0.17283 0.00547 0.04606 4457.8 + + + Taking step in negative mode 1 eval=-7.1D+00 grad= 1.1D-01 step=-1.6D-02 + Restricting large step in mode 2 eval= 2.0D-01 step= 4.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963466931326 48.00000000000000 3.6533068674060587E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.419 > + a2=< -0.033 10.982 -0.005 > + a3=< -1.372 -0.078 10.026 > + reciprocal: b1=< 0.939 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.039 0.000 0.621 > + lattice: a= 6.648 b= 10.982 c= 10.119 + alpha= 90.444 beta= 94.178 gamma= 90.848 + omega= 736.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62557534 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087722709E+03 -0.87982E-04 0.98905E-02 + 20 -0.2087724416E+03 -0.19669E-05 0.62441E-05 + 30 -0.2087724461E+03 -0.65379E-07 0.10589E-06 + 40 -0.2087724462E+03 -0.16744E-08 0.57535E-08 + 50 -0.2087724462E+03 -0.71275E-09 0.18813E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087724462E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2200570108E+02 ( 0.45845E+00/electron) + hartree energy : 0.4844940000E+02 ( 0.10094E+01/electron) + exc-corr energy : -0.5247538926E+02 ( -0.10932E+01/electron) + ion-ion energy : -0.1977193876E+03 ( -0.94152E+01/ion) + + kinetic (planewave) : 0.1477925943E+03 ( 0.30790E+01/electron) + V_local (planewave) : -0.1507678084E+03 ( -0.31410E+01/electron) + V_nl (planewave) : -0.4051855273E+01 ( -0.84414E-01/electron) + V_Coul (planewave) : 0.9689880000E+02 ( 0.20187E+01/electron) + V_xc. (planewave) : -0.6786602958E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8511041694E+00 + + orbital energies: + 0.6410618E+00 ( 17.444eV) + 0.5822161E+00 ( 15.843eV) + 0.5755439E+00 ( 15.661eV) + 0.5690367E+00 ( 15.484eV) + 0.5489131E+00 ( 14.937eV) + 0.5350400E+00 ( 14.559eV) + 0.5178002E+00 ( 14.090eV) + 0.5112672E+00 ( 13.912eV) + 0.5022233E+00 ( 13.666eV) + 0.4876191E+00 ( 13.269eV) + 0.4694088E+00 ( 12.773eV) + 0.4661911E+00 ( 12.686eV) + 0.4574438E+00 ( 12.448eV) + 0.4299962E+00 ( 11.701eV) + 0.4268987E+00 ( 11.617eV) + 0.4135793E+00 ( 11.254eV) + 0.4060874E+00 ( 11.050eV) + 0.3919766E+00 ( 10.666eV) + 0.3844992E+00 ( 10.463eV) + 0.3725030E+00 ( 10.136eV) + 0.3518130E+00 ( 9.573eV) + 0.3360866E+00 ( 9.145eV) + 0.3175700E+00 ( 8.642eV) + 0.3143985E+00 ( 8.555eV) + 0.2938189E+00 ( 7.995eV) + 0.2895667E+00 ( 7.880eV) + 0.2842482E+00 ( 7.735eV) + 0.2605417E+00 ( 7.090eV) + 0.2482053E+00 ( 6.754eV) + 0.2245129E+00 ( 6.109eV) + 0.2033242E+00 ( 5.533eV) + 0.1795699E+00 ( 4.886eV) + 0.1763377E+00 ( 4.798eV) + 0.1377429E+00 ( 3.748eV) + 0.1376959E+00 ( 3.747eV) + 0.8821023E-01 ( 2.400eV) + -0.5018121E-01 ( -1.366eV) + -0.9474553E-01 ( -2.578eV) + -0.1399214E+00 ( -3.807eV) + -0.1460915E+00 ( -3.975eV) + -0.1739990E+00 ( -4.735eV) + -0.1770534E+00 ( -4.818eV) + -0.1843708E+00 ( -5.017eV) + -0.2272173E+00 ( -6.183eV) + -0.2652678E+00 ( -7.218eV) + -0.3083654E+00 ( -8.391eV) + -0.3338663E+00 ( -9.085eV) + -0.4290182E+00 ( -11.674eV) + + Total PSPW energy : -0.2087724462E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306839E+01 + main loop : 0.162460E+02 + epilogue : 0.378449E-01 + total : 0.193522E+02 + cputime/step: 0.164101E+00 ( 99 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.120765E+00 0.121985E-02 + dot products : 0.349029E+01 0.352555E-01 + geodesic : 0.292024E+01 0.294973E-01 + ffm_dgemm : 0.527387E+00 0.532714E-02 + fmf_dgemm : 0.222464E+01 0.224711E-01 + m_diagonalize : 0.489793E-01 0.494740E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.348794E+00 0.352317E-02 + local pseudopotentials : 0.605822E-03 0.611941E-05 + non-local pseudopotentials : 0.448161E+01 0.452688E-01 + hartree potentials : 0.151920E-01 0.153455E-03 + ion-ion interaction : 0.147611E+01 0.149102E-01 + structure factors : 0.129661E+00 0.130971E-02 + phase factors : 0.658035E-04 0.664682E-06 + masking and packing : 0.446351E+00 0.450859E-02 + queue fft : 0.459878E+01 0.464523E-01 + queue fft (serial) : 0.246598E+01 0.249089E-01 + queue fft (message passing): 0.174106E+01 0.175865E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:53 2011 <<< + Line search: + step= 0.28 grad=-4.9D-02 hess= 2.6D-01 energy= -208.772446 mode=bracket + new step= 0.09 predicted energy= -208.781074 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971959849515 48.00000000000000 2.8040150485253434E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.364 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.376 -0.081 10.028 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.034 0.000 0.622 > + lattice: a= 6.646 b= 10.983 c= 10.123 + alpha= 90.465 beta= 94.668 gamma= 90.839 + omega= 736.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62536381 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087768659E+03 -0.39347E-04 0.43026E-02 + 20 -0.2087769431E+03 -0.86937E-06 0.29310E-05 + 30 -0.2087769451E+03 -0.28810E-07 0.47584E-07 + 40 -0.2087769452E+03 -0.82274E-09 0.27214E-08 + 50 -0.2087769452E+03 -0.59265E-09 0.29898E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087769452E+03 ( -0.99418E+01/ion) + total orbital energy: 0.2206167814E+02 ( 0.45962E+00/electron) + hartree energy : 0.4846839915E+02 ( 0.10098E+01/electron) + exc-corr energy : -0.5248035190E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977623011E+03 ( -0.94173E+01/ion) + + kinetic (planewave) : 0.1478316808E+03 ( 0.30798E+01/electron) + V_local (planewave) : -0.1507740526E+03 ( -0.31411E+01/electron) + V_nl (planewave) : -0.4060319541E+01 ( -0.84590E-01/electron) + V_Coul (planewave) : 0.9693679831E+02 ( 0.20195E+01/electron) + V_xc. (planewave) : -0.6787242882E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8507648832E+00 + + orbital energies: + 0.6435421E+00 ( 17.512eV) + 0.5818690E+00 ( 15.834eV) + 0.5774475E+00 ( 15.713eV) + 0.5691333E+00 ( 15.487eV) + 0.5489000E+00 ( 14.936eV) + 0.5347904E+00 ( 14.553eV) + 0.5185488E+00 ( 14.111eV) + 0.5120750E+00 ( 13.934eV) + 0.5021026E+00 ( 13.663eV) + 0.4866802E+00 ( 13.243eV) + 0.4700523E+00 ( 12.791eV) + 0.4669927E+00 ( 12.708eV) + 0.4577769E+00 ( 12.457eV) + 0.4296610E+00 ( 11.692eV) + 0.4295036E+00 ( 11.687eV) + 0.4142392E+00 ( 11.272eV) + 0.4074225E+00 ( 11.087eV) + 0.3927200E+00 ( 10.687eV) + 0.3843077E+00 ( 10.458eV) + 0.3733782E+00 ( 10.160eV) + 0.3536318E+00 ( 9.623eV) + 0.3376029E+00 ( 9.187eV) + 0.3179146E+00 ( 8.651eV) + 0.3151933E+00 ( 8.577eV) + 0.2942607E+00 ( 8.007eV) + 0.2887310E+00 ( 7.857eV) + 0.2861148E+00 ( 7.786eV) + 0.2598006E+00 ( 7.070eV) + 0.2489621E+00 ( 6.775eV) + 0.2259895E+00 ( 6.150eV) + 0.2032920E+00 ( 5.532eV) + 0.1786323E+00 ( 4.861eV) + 0.1768758E+00 ( 4.813eV) + 0.1382084E+00 ( 3.761eV) + 0.1381223E+00 ( 3.759eV) + 0.8871671E-01 ( 2.414eV) + -0.4863060E-01 ( -1.323eV) + -0.9472824E-01 ( -2.578eV) + -0.1398061E+00 ( -3.804eV) + -0.1449608E+00 ( -3.945eV) + -0.1734672E+00 ( -4.720eV) + -0.1759526E+00 ( -4.788eV) + -0.1841348E+00 ( -5.011eV) + -0.2268039E+00 ( -6.172eV) + -0.2639953E+00 ( -7.184eV) + -0.3070127E+00 ( -8.354eV) + -0.3341543E+00 ( -9.093eV) + -0.4287060E+00 ( -11.666eV) + + Total PSPW energy : -0.2087769452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305973E+01 + main loop : 0.155722E+02 + epilogue : 0.373251E-01 + total : 0.186693E+02 + cputime/step: 0.163918E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118456E+00 0.124691E-02 + dot products : 0.316765E+01 0.333437E-01 + geodesic : 0.278194E+01 0.292836E-01 + ffm_dgemm : 0.507316E+00 0.534017E-02 + fmf_dgemm : 0.216931E+01 0.228349E-01 + m_diagonalize : 0.480139E-01 0.505410E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334647E+00 0.352260E-02 + local pseudopotentials : 0.598192E-03 0.629676E-05 + non-local pseudopotentials : 0.418004E+01 0.440004E-01 + hartree potentials : 0.152795E-01 0.160837E-03 + ion-ion interaction : 0.147573E+01 0.155340E-01 + structure factors : 0.125674E+00 0.132289E-02 + phase factors : 0.629425E-04 0.662553E-06 + masking and packing : 0.429684E+00 0.452299E-02 + queue fft : 0.442586E+01 0.465880E-01 + queue fft (serial) : 0.236360E+01 0.248800E-01 + queue fft (message passing): 0.167748E+01 0.176576E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:23:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991730615441 48.00000000000001 8.2693845591563786E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.343 > + a2=< -0.032 10.983 -0.007 > + a3=< -1.378 -0.081 10.030 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.032 0.000 0.622 > + lattice: a= 6.645 b= 10.983 c= 10.124 + alpha= 90.473 beta= 94.860 gamma= 90.835 + omega= 736.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62529635 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087680715E+03 -0.49213E-05 0.66092E-03 + 20 -0.2087680810E+03 -0.11586E-06 0.33901E-06 + 30 -0.2087680813E+03 -0.39611E-08 0.60374E-08 + 40 -0.2087680813E+03 -0.96766E-09 0.19600E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087680813E+03 ( -0.99413E+01/ion) + total orbital energy: 0.2208620562E+02 ( 0.46013E+00/electron) + hartree energy : 0.4846787415E+02 ( 0.10097E+01/electron) + exc-corr energy : -0.5248038986E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977784461E+03 ( -0.94180E+01/ion) + + kinetic (planewave) : 0.1478218276E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1507498087E+03 ( -0.31406E+01/electron) + V_nl (planewave) : -0.4049138317E+01 ( -0.84357E-01/electron) + V_Coul (planewave) : 0.9693574829E+02 ( 0.20195E+01/electron) + V_xc. (planewave) : -0.6787242322E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8505890099E+00 + + orbital energies: + 0.6447612E+00 ( 17.545eV) + 0.5820214E+00 ( 15.838eV) + 0.5784555E+00 ( 15.741eV) + 0.5693178E+00 ( 15.492eV) + 0.5489252E+00 ( 14.937eV) + 0.5349854E+00 ( 14.558eV) + 0.5189475E+00 ( 14.121eV) + 0.5123676E+00 ( 13.942eV) + 0.5022989E+00 ( 13.668eV) + 0.4862894E+00 ( 13.233eV) + 0.4703998E+00 ( 12.800eV) + 0.4672305E+00 ( 12.714eV) + 0.4581995E+00 ( 12.468eV) + 0.4304436E+00 ( 11.713eV) + 0.4295680E+00 ( 11.689eV) + 0.4142321E+00 ( 11.272eV) + 0.4077939E+00 ( 11.097eV) + 0.3931065E+00 ( 10.697eV) + 0.3843030E+00 ( 10.457eV) + 0.3737931E+00 ( 10.172eV) + 0.3542624E+00 ( 9.640eV) + 0.3381207E+00 ( 9.201eV) + 0.3181581E+00 ( 8.658eV) + 0.3154559E+00 ( 8.584eV) + 0.2945286E+00 ( 8.015eV) + 0.2884392E+00 ( 7.849eV) + 0.2869112E+00 ( 7.807eV) + 0.2595600E+00 ( 7.063eV) + 0.2491837E+00 ( 6.781eV) + 0.2264663E+00 ( 6.163eV) + 0.2033293E+00 ( 5.533eV) + 0.1783819E+00 ( 4.854eV) + 0.1773226E+00 ( 4.825eV) + 0.1385911E+00 ( 3.771eV) + 0.1382807E+00 ( 3.763eV) + 0.8887537E-01 ( 2.418eV) + -0.4806730E-01 ( -1.308eV) + -0.9477577E-01 ( -2.579eV) + -0.1398207E+00 ( -3.805eV) + -0.1445905E+00 ( -3.935eV) + -0.1733506E+00 ( -4.717eV) + -0.1756117E+00 ( -4.779eV) + -0.1841565E+00 ( -5.011eV) + -0.2266859E+00 ( -6.168eV) + -0.2635548E+00 ( -7.172eV) + -0.3065745E+00 ( -8.342eV) + -0.3343641E+00 ( -9.099eV) + -0.4286516E+00 ( -11.664eV) + + Total PSPW energy : -0.2087680813E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305979E+01 + main loop : 0.123535E+02 + epilogue : 0.385008E-01 + total : 0.154518E+02 + cputime/step: 0.160435E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.944479E-01 0.122660E-02 + dot products : 0.250901E+01 0.325846E-01 + geodesic : 0.218457E+01 0.283710E-01 + ffm_dgemm : 0.417675E+00 0.542435E-02 + fmf_dgemm : 0.174730E+01 0.226922E-01 + m_diagonalize : 0.396352E-01 0.514743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271694E+00 0.352849E-02 + local pseudopotentials : 0.588894E-03 0.764797E-05 + non-local pseudopotentials : 0.331594E+01 0.430642E-01 + hartree potentials : 0.118036E-01 0.153294E-03 + ion-ion interaction : 0.118093E+01 0.153367E-01 + structure factors : 0.988877E-01 0.128426E-02 + phase factors : 0.622272E-04 0.808146E-06 + masking and packing : 0.349795E+00 0.454280E-02 + queue fft : 0.353125E+01 0.458603E-01 + queue fft (serial) : 0.190848E+01 0.247855E-01 + queue fft (message passing): 0.132410E+01 0.171961E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:23:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991461887085 48.00000000000000 8.5381129153461188E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.636 -0.077 0.328 > + a2=< -0.032 10.984 -0.007 > + a3=< -1.379 -0.082 10.030 > + reciprocal: b1=< 0.941 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.031 0.000 0.622 > + lattice: a= 6.644 b= 10.984 c= 10.125 + alpha= 90.479 beta= 94.987 gamma= 90.833 + omega= 736.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62525618 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087701035E+03 -0.32532E-05 0.30962E-03 + 20 -0.2087701100E+03 -0.77621E-07 0.22945E-06 + 30 -0.2087701102E+03 -0.30046E-08 0.51012E-08 + 40 -0.2087701102E+03 -0.71731E-09 0.14382E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087701102E+03 ( -0.99414E+01/ion) + total orbital energy: 0.2210199683E+02 ( 0.46046E+00/electron) + hartree energy : 0.4847562273E+02 ( 0.10099E+01/electron) + exc-corr energy : -0.5248198238E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1977890091E+03 ( -0.94185E+01/ion) + + kinetic (planewave) : 0.1478327178E+03 ( 0.30798E+01/electron) + V_local (planewave) : -0.1507575164E+03 ( -0.31408E+01/electron) + V_nl (planewave) : -0.4049942819E+01 ( -0.84374E-01/electron) + V_Coul (planewave) : 0.9695124546E+02 ( 0.20198E+01/electron) + V_xc. (planewave) : -0.6787450721E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8504931983E+00 + + orbital energies: + 0.6456108E+00 ( 17.568eV) + 0.5827417E+00 ( 15.857eV) + 0.5792586E+00 ( 15.763eV) + 0.5692527E+00 ( 15.490eV) + 0.5490367E+00 ( 14.940eV) + 0.5350404E+00 ( 14.559eV) + 0.5192891E+00 ( 14.131eV) + 0.5125716E+00 ( 13.948eV) + 0.5018216E+00 ( 13.655eV) + 0.4861118E+00 ( 13.228eV) + 0.4707993E+00 ( 12.811eV) + 0.4674709E+00 ( 12.721eV) + 0.4582337E+00 ( 12.469eV) + 0.4310503E+00 ( 11.730eV) + 0.4293642E+00 ( 11.684eV) + 0.4139675E+00 ( 11.265eV) + 0.4079130E+00 ( 11.100eV) + 0.3933494E+00 ( 10.704eV) + 0.3843977E+00 ( 10.460eV) + 0.3739725E+00 ( 10.176eV) + 0.3545621E+00 ( 9.648eV) + 0.3383538E+00 ( 9.207eV) + 0.3183129E+00 ( 8.662eV) + 0.3156237E+00 ( 8.589eV) + 0.2947475E+00 ( 8.021eV) + 0.2881010E+00 ( 7.840eV) + 0.2875065E+00 ( 7.824eV) + 0.2592562E+00 ( 7.055eV) + 0.2492639E+00 ( 6.783eV) + 0.2267281E+00 ( 6.170eV) + 0.2034852E+00 ( 5.537eV) + 0.1780112E+00 ( 4.844eV) + 0.1775543E+00 ( 4.832eV) + 0.1388623E+00 ( 3.779eV) + 0.1383162E+00 ( 3.764eV) + 0.8903142E-01 ( 2.423eV) + -0.4764977E-01 ( -1.297eV) + -0.9475332E-01 ( -2.578eV) + -0.1397697E+00 ( -3.803eV) + -0.1442757E+00 ( -3.926eV) + -0.1731839E+00 ( -4.713eV) + -0.1752905E+00 ( -4.770eV) + -0.1840960E+00 ( -5.010eV) + -0.2265467E+00 ( -6.165eV) + -0.2632157E+00 ( -7.163eV) + -0.3062285E+00 ( -8.333eV) + -0.3344122E+00 ( -9.100eV) + -0.4285497E+00 ( -11.662eV) + + Total PSPW energy : -0.2087701102E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306893E+01 + main loop : 0.136387E+02 + epilogue : 0.382302E-01 + total : 0.167459E+02 + cputime/step: 0.172642E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.978460E-01 0.123856E-02 + dot products : 0.302420E+01 0.382810E-01 + geodesic : 0.239178E+01 0.302757E-01 + ffm_dgemm : 0.438460E+00 0.555012E-02 + fmf_dgemm : 0.188182E+01 0.238205E-01 + m_diagonalize : 0.404763E-01 0.512359E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278324E+00 0.352309E-02 + local pseudopotentials : 0.586033E-03 0.741814E-05 + non-local pseudopotentials : 0.392960E+01 0.497418E-01 + hartree potentials : 0.123825E-01 0.156741E-03 + ion-ion interaction : 0.118013E+01 0.149383E-01 + structure factors : 0.106389E+00 0.134669E-02 + phase factors : 0.679493E-04 0.860118E-06 + masking and packing : 0.385989E+00 0.488594E-02 + queue fft : 0.380143E+01 0.481194E-01 + queue fft (serial) : 0.198145E+01 0.250816E-01 + queue fft (message passing): 0.148308E+01 0.187731E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:23:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995490659830 47.99999999999999 4.5093401695339708E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.343 > + a2=< -0.032 10.983 -0.007 > + a3=< -1.378 -0.081 10.030 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.032 0.000 0.622 > + lattice: a= 6.645 b= 10.983 c= 10.124 + alpha= 90.473 beta= 94.860 gamma= 90.835 + omega= 736.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62529635 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087680913E+03 -0.32104E-05 0.29841E-03 + 20 -0.2087680977E+03 -0.76009E-07 0.22566E-06 + 30 -0.2087680979E+03 -0.28930E-08 0.49347E-08 + 40 -0.2087680979E+03 -0.99017E-09 0.92696E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:23:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087680979E+03 ( -0.99413E+01/ion) + total orbital energy: 0.2208611147E+02 ( 0.46013E+00/electron) + hartree energy : 0.4846958019E+02 ( 0.10098E+01/electron) + exc-corr energy : -0.5248040753E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977766753E+03 ( -0.94179E+01/ion) + + kinetic (planewave) : 0.1478218622E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1507533382E+03 ( -0.31407E+01/electron) + V_nl (planewave) : -0.4049119255E+01 ( -0.84357E-01/electron) + V_Coul (planewave) : 0.9693916039E+02 ( 0.20196E+01/electron) + V_xc. (planewave) : -0.6787245367E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8505896818E+00 + + orbital energies: + 0.6447635E+00 ( 17.545eV) + 0.5820454E+00 ( 15.838eV) + 0.5784485E+00 ( 15.741eV) + 0.5693146E+00 ( 15.492eV) + 0.5489170E+00 ( 14.937eV) + 0.5349920E+00 ( 14.558eV) + 0.5189535E+00 ( 14.122eV) + 0.5123602E+00 ( 13.942eV) + 0.5022985E+00 ( 13.668eV) + 0.4862625E+00 ( 13.232eV) + 0.4703854E+00 ( 12.800eV) + 0.4672437E+00 ( 12.714eV) + 0.4581976E+00 ( 12.468eV) + 0.4304438E+00 ( 11.713eV) + 0.4295663E+00 ( 11.689eV) + 0.4142252E+00 ( 11.272eV) + 0.4077982E+00 ( 11.097eV) + 0.3930995E+00 ( 10.697eV) + 0.3843080E+00 ( 10.458eV) + 0.3737922E+00 ( 10.171eV) + 0.3542795E+00 ( 9.641eV) + 0.3381175E+00 ( 9.201eV) + 0.3181487E+00 ( 8.657eV) + 0.3154494E+00 ( 8.584eV) + 0.2945329E+00 ( 8.015eV) + 0.2884452E+00 ( 7.849eV) + 0.2869242E+00 ( 7.808eV) + 0.2595601E+00 ( 7.063eV) + 0.2491789E+00 ( 6.781eV) + 0.2264674E+00 ( 6.163eV) + 0.2033146E+00 ( 5.533eV) + 0.1783622E+00 ( 4.854eV) + 0.1772983E+00 ( 4.825eV) + 0.1385917E+00 ( 3.771eV) + 0.1382853E+00 ( 3.763eV) + 0.8890479E-01 ( 2.419eV) + -0.4806496E-01 ( -1.308eV) + -0.9478402E-01 ( -2.579eV) + -0.1398202E+00 ( -3.805eV) + -0.1445926E+00 ( -3.935eV) + -0.1733614E+00 ( -4.717eV) + -0.1756223E+00 ( -4.779eV) + -0.1841427E+00 ( -5.011eV) + -0.2266892E+00 ( -6.169eV) + -0.2635567E+00 ( -7.172eV) + -0.3065869E+00 ( -8.343eV) + -0.3343499E+00 ( -9.098eV) + -0.4286498E+00 ( -11.664eV) + + Total PSPW energy : -0.2087680979E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306086E+01 + main loop : 0.123625E+02 + epilogue : 0.374689E-01 + total : 0.154608E+02 + cputime/step: 0.162664E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.934684E-01 0.122985E-02 + dot products : 0.249400E+01 0.328158E-01 + geodesic : 0.216911E+01 0.285410E-01 + ffm_dgemm : 0.410358E+00 0.539945E-02 + fmf_dgemm : 0.174157E+01 0.229154E-01 + m_diagonalize : 0.388629E-01 0.511355E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268103E+00 0.352768E-02 + local pseudopotentials : 0.594854E-03 0.782703E-05 + non-local pseudopotentials : 0.331113E+01 0.435675E-01 + hartree potentials : 0.118775E-01 0.156283E-03 + ion-ion interaction : 0.118008E+01 0.155274E-01 + structure factors : 0.985820E-01 0.129713E-02 + phase factors : 0.729561E-04 0.959948E-06 + masking and packing : 0.347316E+00 0.456994E-02 + queue fft : 0.352906E+01 0.464350E-01 + queue fft (serial) : 0.188495E+01 0.248019E-01 + queue fft (message passing): 0.133900E+01 0.176184E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:23:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:23:59 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.077 0.343 > + a2=< -0.032 10.983 -0.007 > + a3=< -1.378 -0.081 10.030 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.032 0.000 0.622 > + lattice: a= 6.645 b= 10.983 c= 10.124 + alpha= 90.473 beta= 94.860 gamma= 90.835 + omega= 736.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62529635 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:23:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087681296E+03 -0.46360E-07 0.96569E-05 + 20 -0.2087681297E+03 -0.62816E-09 0.23718E-08 + 30 -0.2087681297E+03 -0.52242E-09 0.24343E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087681297E+03 ( -0.99413E+01/ion) + total orbital energy: 0.2208598118E+02 ( 0.46012E+00/electron) + hartree energy : 0.4847305687E+02 ( 0.10099E+01/electron) + exc-corr energy : -0.5248045632E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977731297E+03 ( -0.94178E+01/ion) + + kinetic (planewave) : 0.1478219646E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1507604792E+03 ( -0.31408E+01/electron) + V_nl (planewave) : -0.4049085991E+01 ( -0.84356E-01/electron) + V_Coul (planewave) : 0.9694611374E+02 ( 0.20197E+01/electron) + V_xc. (planewave) : -0.6787253198E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8505906667E+00 + + orbital energies: + 0.6447726E+00 ( 17.545eV) + 0.5820931E+00 ( 15.840eV) + 0.5784378E+00 ( 15.740eV) + 0.5693117E+00 ( 15.492eV) + 0.5489031E+00 ( 14.937eV) + 0.5350059E+00 ( 14.558eV) + 0.5189669E+00 ( 14.122eV) + 0.5123462E+00 ( 13.942eV) + 0.5022981E+00 ( 13.668eV) + 0.4862097E+00 ( 13.231eV) + 0.4703566E+00 ( 12.799eV) + 0.4672699E+00 ( 12.715eV) + 0.4581954E+00 ( 12.468eV) + 0.4304471E+00 ( 11.713eV) + 0.4295640E+00 ( 11.689eV) + 0.4142120E+00 ( 11.271eV) + 0.4078073E+00 ( 11.097eV) + 0.3930864E+00 ( 10.697eV) + 0.3843182E+00 ( 10.458eV) + 0.3737910E+00 ( 10.171eV) + 0.3543140E+00 ( 9.641eV) + 0.3381115E+00 ( 9.201eV) + 0.3181318E+00 ( 8.657eV) + 0.3154373E+00 ( 8.584eV) + 0.2945417E+00 ( 8.015eV) + 0.2884582E+00 ( 7.849eV) + 0.2869490E+00 ( 7.808eV) + 0.2595608E+00 ( 7.063eV) + 0.2491681E+00 ( 6.780eV) + 0.2264691E+00 ( 6.163eV) + 0.2032850E+00 ( 5.532eV) + 0.1783213E+00 ( 4.852eV) + 0.1772493E+00 ( 4.823eV) + 0.1385920E+00 ( 3.771eV) + 0.1382924E+00 ( 3.763eV) + 0.8896290E-01 ( 2.421eV) + -0.4805599E-01 ( -1.308eV) + -0.9479915E-01 ( -2.580eV) + -0.1398178E+00 ( -3.805eV) + -0.1445947E+00 ( -3.935eV) + -0.1733839E+00 ( -4.718eV) + -0.1756422E+00 ( -4.780eV) + -0.1841160E+00 ( -5.010eV) + -0.2266933E+00 ( -6.169eV) + -0.2635616E+00 ( -7.172eV) + -0.3066128E+00 ( -8.343eV) + -0.3343220E+00 ( -9.097eV) + -0.4286474E+00 ( -11.664eV) + + Total PSPW energy : -0.2087681297E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224894E+00 + main loop : 0.776934E+01 + epilogue : 0.385211E-01 + total : 0.803275E+01 + cputime/step: 0.158558E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.609012E-01 0.124288E-02 + dot products : 0.147913E+01 0.301864E-01 + geodesic : 0.137624E+01 0.280865E-01 + ffm_dgemm : 0.256624E+00 0.523723E-02 + fmf_dgemm : 0.105837E+01 0.215994E-01 + m_diagonalize : 0.242136E-01 0.494154E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172845E+00 0.352746E-02 + local pseudopotentials : 0.584841E-03 0.119355E-04 + non-local pseudopotentials : 0.196253E+01 0.400516E-01 + hartree potentials : 0.754380E-02 0.153955E-03 + ion-ion interaction : 0.885935E+00 0.180803E-01 + structure factors : 0.671999E-01 0.137143E-02 + phase factors : 0.667572E-04 0.136239E-05 + masking and packing : 0.226920E+00 0.463103E-02 + queue fft : 0.221044E+01 0.451111E-01 + queue fft (serial) : 0.121128E+01 0.247201E-01 + queue fft (message passing): 0.814223E+00 0.166168E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:07 2011 <<< +warning: line search wanted E= -208.781074 found E= -208.776945 Giving up search, set alpha= 0.01 + + -------- + Step 54 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06956305 5.22689765 3.13889321 + 2 Si 14.0000 4.15627708 5.59750632 7.22314708 + 3 Si 14.0000 1.32956137 9.66517593 4.17700578 + 4 Si 14.0000 3.89627876 1.15922804 6.18503451 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74343238 7.64350030 8.80723646 + 7 Mg 12.0000 4.48240775 3.18090367 1.55480383 + 8 O 8.0000 0.69919081 8.24253657 1.67010256 + 9 O 8.0000 4.52664932 2.58186741 8.69193773 + 10 O 8.0000 3.65440132 6.69045332 3.89251716 + 11 O 8.0000 1.57143881 4.13395065 6.46952313 + 12 O 8.0000 1.69809113 4.48963602 0.25255493 + 13 O 8.0000 3.52774899 6.33476796 10.10948536 + 14 O 8.0000 1.42440772 1.44811439 2.69697385 + 15 O 8.0000 3.80143240 9.37628958 7.66506644 + 16 O 8.0000 4.45932853 10.48123963 3.55157789 + 17 O 8.0000 0.76651159 0.34316434 6.81046240 + 18 O 8.0000 0.05412016 7.28848047 5.59049211 + 19 O 8.0000 5.17171996 3.53592350 4.77154818 + 20 H 1.0000 4.68984297 8.23662537 4.03985571 + 21 H 1.0000 0.53599715 2.58777860 6.32218458 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.077 0.339 > + a2=< -0.032 10.983 -0.007 > + a3=< -1.378 -0.082 10.030 > + a= 6.645 b= 10.983 c= 10.124 + alpha= 90.475 beta= 94.892 gamma= 90.835 + omega= 736.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.032 0.000 0.622 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -263921,20 +68606,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.5 + lattice: a1=< 6.635 -0.077 0.339 > + a2=< -0.032 10.983 -0.007 > + a3=< -1.378 -0.082 10.030 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.006 > + b3=< -0.032 0.000 0.622 > + lattice: a= 6.645 b= 10.983 c= 10.124 + alpha= 90.475 beta= 94.892 gamma= 90.835 + omega= 736.1 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561829 + madelung= 1.62528595 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -263949,11881 +68634,1698 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:34:21 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:24:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089153856E+03 -0.26687E-06 0.39457E-04 - 20 -0.2089153860E+03 -0.28157E-08 0.12691E-07 - 30 -0.2089153860E+03 -0.73939E-09 0.40604E-10 + 10 -0.2087675155E+03 -0.15307E-06 0.27216E-04 + 20 -0.2087675158E+03 -0.32628E-08 0.10141E-07 + 30 -0.2087675158E+03 -0.80045E-09 0.93443E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:34:29 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:24:19 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089153860E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245755756E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525563486E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5271048972E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015646616E+03 ( -0.95983E+01/ion) + total energy : -0.2087675158E+03 ( -0.99413E+01/ion) + total orbital energy: 0.2209003394E+02 ( 0.46021E+00/electron) + hartree energy : 0.4846853020E+02 ( 0.10098E+01/electron) + exc-corr energy : -0.5248057138E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977811019E+03 ( -0.94181E+01/ion) - kinetic (planewave) : 0.1488314424E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445814483E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145863558E+01 ( -0.86372E-01/electron) - V_Coul (planewave) : 0.9051126973E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815784264E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491074385E+00 + kinetic (planewave) : 0.1478228015E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1507482797E+03 ( -0.31406E+01/electron) + V_nl (planewave) : -0.4048894529E+01 ( -0.84352E-01/electron) + V_Coul (planewave) : 0.9693706040E+02 ( 0.20195E+01/electron) + V_xc. (planewave) : -0.6787265371E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8505640962E+00 orbital energies: - 0.6076283E+00 ( 16.535eV) - 0.5942495E+00 ( 16.170eV) - 0.5826685E+00 ( 15.855eV) - 0.5540176E+00 ( 15.076eV) - 0.5473028E+00 ( 14.893eV) - 0.5289837E+00 ( 14.394eV) - 0.5221004E+00 ( 14.207eV) - 0.5146896E+00 ( 14.006eV) - 0.4889762E+00 ( 13.306eV) - 0.4829818E+00 ( 13.143eV) - 0.4635998E+00 ( 12.615eV) - 0.4615839E+00 ( 12.560eV) - 0.4560685E+00 ( 12.410eV) - 0.4410471E+00 ( 12.002eV) - 0.4346676E+00 ( 11.828eV) - 0.4307780E+00 ( 11.722eV) - 0.4054915E+00 ( 11.034eV) - 0.4046268E+00 ( 11.011eV) - 0.3875914E+00 ( 10.547eV) + 0.6449249E+00 ( 17.549eV) + 0.5820407E+00 ( 15.838eV) + 0.5786049E+00 ( 15.745eV) + 0.5693460E+00 ( 15.493eV) + 0.5489250E+00 ( 14.937eV) + 0.5350021E+00 ( 14.558eV) + 0.5190313E+00 ( 14.124eV) + 0.5124081E+00 ( 13.943eV) + 0.5023356E+00 ( 13.669eV) + 0.4862384E+00 ( 13.231eV) + 0.4704539E+00 ( 12.802eV) + 0.4672667E+00 ( 12.715eV) + 0.4582454E+00 ( 12.470eV) + 0.4306132E+00 ( 11.718eV) + 0.4295627E+00 ( 11.689eV) + 0.4142277E+00 ( 11.272eV) + 0.4078541E+00 ( 11.098eV) + 0.3931543E+00 ( 10.698eV) + 0.3843141E+00 ( 10.458eV) + 0.3738575E+00 ( 10.173eV) + 0.3543646E+00 ( 9.643eV) + 0.3381928E+00 ( 9.203eV) + 0.3181746E+00 ( 8.658eV) + 0.3155050E+00 ( 8.585eV) + 0.2945480E+00 ( 8.015eV) + 0.2883981E+00 ( 7.848eV) + 0.2870275E+00 ( 7.810eV) + 0.2595300E+00 ( 7.062eV) + 0.2492155E+00 ( 6.782eV) + 0.2265398E+00 ( 6.165eV) + 0.2033292E+00 ( 5.533eV) + 0.1783345E+00 ( 4.853eV) + 0.1773814E+00 ( 4.827eV) + 0.1386332E+00 ( 3.772eV) + 0.1383018E+00 ( 3.763eV) + 0.8890605E-01 ( 2.419eV) + -0.4796427E-01 ( -1.305eV) + -0.9477704E-01 ( -2.579eV) + -0.1398161E+00 ( -3.805eV) + -0.1445197E+00 ( -3.933eV) + -0.1733261E+00 ( -4.716eV) + -0.1755442E+00 ( -4.777eV) + -0.1841538E+00 ( -5.011eV) + -0.2266588E+00 ( -6.168eV) + -0.2634803E+00 ( -7.170eV) + -0.3064973E+00 ( -8.340eV) + -0.3343930E+00 ( -9.099eV) + -0.4286411E+00 ( -11.664eV) + + Total PSPW energy : -0.2087675158E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01031 0.00343 -0.01621 ) + 2 Si ( 0.01031 -0.00343 0.01621 ) + 3 Si ( -0.01143 0.01060 0.00533 ) + 4 Si ( 0.01143 -0.01060 -0.00533 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02079 0.01629 0.01911 ) + 7 Mg ( -0.02079 -0.01629 -0.01911 ) + 8 O ( 0.00034 0.00480 0.01847 ) + 9 O ( -0.00034 -0.00480 -0.01847 ) + 10 O ( -0.00520 -0.00364 0.04707 ) + 11 O ( 0.00520 0.00364 -0.04707 ) + 12 O ( 0.01814 0.00739 0.03670 ) + 13 O ( -0.01814 -0.00739 -0.03670 ) + 14 O ( 0.02455 0.00228 0.00754 ) + 15 O ( -0.02455 -0.00228 -0.00754 ) + 16 O ( -0.01548 0.03206 0.01506 ) + 17 O ( 0.01548 -0.03206 -0.01506 ) + 18 O ( -0.00027 -0.00495 0.02133 ) + 19 O ( 0.00027 0.00495 -0.02133 ) + 20 H ( -0.00010 -0.00026 -0.03216 ) + 21 H ( 0.00010 0.00026 0.03216 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.139557E+00 + |F|/nion = 0.664557E-02 + max|Fatom|= 0.474999E-01 ( 2.443eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.01616 0.02713 -0.06679 ) + ( 0.03586 0.00892 -0.04680 ) + ( -0.07605 -0.04130 0.11702 ) + =================================================== + |S| = 0.17377E+00 + pressure = 0.474E-01 au + = 0.139E+02 Mbar + = 0.139E+04 GPa + = 0.138E+08 atm + + + dE/da = 0.01184 + dE/db = 0.00887 + dE/dc = 0.12539 + dE/dalpha = 0.46990 + dE/dbeta = 0.51007 + dE/dgamma = -0.23460 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305751E+01 + main loop : 0.134353E+02 + epilogue : 0.368228E-01 + total : 0.165297E+02 + cputime/step: 0.248802E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.933976E-01 0.172959E-02 + dot products : 0.194064E+01 0.359378E-01 + geodesic : 0.152479E+01 0.282369E-01 + ffm_dgemm : 0.301402E+00 0.558152E-02 + fmf_dgemm : 0.126680E+01 0.234592E-01 + m_diagonalize : 0.285027E-01 0.527828E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190659E+00 0.353072E-02 + local pseudopotentials : 0.443196E-02 0.820734E-04 + non-local pseudopotentials : 0.265938E+01 0.492478E-01 + hartree potentials : 0.921917E-02 0.170725E-03 + ion-ion interaction : 0.183032E+01 0.338949E-01 + structure factors : 0.882411E-01 0.163409E-02 + phase factors : 0.600815E-04 0.111262E-05 + masking and packing : 0.270128E+00 0.500236E-02 + queue fft : 0.251273E+01 0.465321E-01 + queue fft (serial) : 0.134469E+01 0.249016E-01 + queue fft (message passing): 0.954029E+00 0.176672E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 54 -208.76751580 1.1D-02 0.47961 0.15832 0.00042 0.00356 4568.1 + ok + + Taking step in negative mode 1 eval=-7.4D+00 grad= 1.1D-01 step=-1.5D-02 + Restricting large step in mode 2 eval= 1.3D-01 step= 6.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.28 + Restricting overall step due to uphill motion. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990468212155 48.00000000000001 9.5317878447076509E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.381 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.375 -0.080 10.028 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.036 0.000 0.622 > + lattice: a= 6.646 b= 10.983 c= 10.122 + alpha= 90.458 beta= 94.518 gamma= 90.842 + omega= 736.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62541868 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087652896E+03 -0.14355E-04 0.15882E-02 + 20 -0.2087653169E+03 -0.34177E-06 0.90763E-06 + 30 -0.2087653177E+03 -0.12567E-07 0.19774E-07 + 40 -0.2087653178E+03 -0.91518E-09 0.89802E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087653178E+03 ( -0.99412E+01/ion) + total orbital energy: 0.2204912190E+02 ( 0.45936E+00/electron) + hartree energy : 0.4843018038E+02 ( 0.10090E+01/electron) + exc-corr energy : -0.5247436569E+02 ( -0.10932E+01/electron) + ion-ion energy : -0.1977745273E+03 ( -0.94178E+01/ion) + + kinetic (planewave) : 0.1477829019E+03 ( 0.30788E+01/electron) + V_local (planewave) : -0.1506870229E+03 ( -0.31393E+01/electron) + V_nl (planewave) : -0.4042484118E+01 ( -0.84218E-01/electron) + V_Coul (planewave) : 0.9686036076E+02 ( 0.20179E+01/electron) + V_xc. (planewave) : -0.6786463370E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8508005891E+00 + + orbital energies: + 0.6430296E+00 ( 17.498eV) + 0.5824312E+00 ( 15.849eV) + 0.5769555E+00 ( 15.700eV) + 0.5689406E+00 ( 15.482eV) + 0.5487576E+00 ( 14.933eV) + 0.5354864E+00 ( 14.571eV) + 0.5186484E+00 ( 14.113eV) + 0.5118771E+00 ( 13.929eV) + 0.5024955E+00 ( 13.674eV) + 0.4867119E+00 ( 13.244eV) + 0.4698266E+00 ( 12.785eV) + 0.4664162E+00 ( 12.692eV) + 0.4580281E+00 ( 12.464eV) + 0.4294890E+00 ( 11.687eV) + 0.4288953E+00 ( 11.671eV) + 0.4137892E+00 ( 11.260eV) + 0.4074876E+00 ( 11.088eV) + 0.3927442E+00 ( 10.687eV) + 0.3844425E+00 ( 10.461eV) + 0.3733482E+00 ( 10.159eV) + 0.3531242E+00 ( 9.609eV) + 0.3374112E+00 ( 9.181eV) + 0.3179702E+00 ( 8.652eV) + 0.3151033E+00 ( 8.574eV) + 0.2939198E+00 ( 7.998eV) + 0.2887089E+00 ( 7.856eV) + 0.2854056E+00 ( 7.766eV) + 0.2598871E+00 ( 7.072eV) + 0.2486418E+00 ( 6.766eV) + 0.2255969E+00 ( 6.139eV) + 0.2034476E+00 ( 5.536eV) + 0.1789734E+00 ( 4.870eV) + 0.1769644E+00 ( 4.815eV) + 0.1380991E+00 ( 3.758eV) + 0.1375465E+00 ( 3.743eV) + 0.8874475E-01 ( 2.415eV) + -0.4906964E-01 ( -1.335eV) + -0.9478946E-01 ( -2.579eV) + -0.1397545E+00 ( -3.803eV) + -0.1452351E+00 ( -3.952eV) + -0.1739579E+00 ( -4.734eV) + -0.1758609E+00 ( -4.785eV) + -0.1846068E+00 ( -5.023eV) + -0.2267337E+00 ( -6.170eV) + -0.2646728E+00 ( -7.202eV) + -0.3071700E+00 ( -8.359eV) + -0.3341692E+00 ( -9.093eV) + -0.4287643E+00 ( -11.667eV) + + Total PSPW energy : -0.2087653178E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305747E+01 + main loop : 0.135145E+02 + epilogue : 0.365572E-01 + total : 0.166085E+02 + cputime/step: 0.160887E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102560E+00 0.122095E-02 + dot products : 0.275358E+01 0.327807E-01 + geodesic : 0.245211E+01 0.291918E-01 + ffm_dgemm : 0.457728E+00 0.544914E-02 + fmf_dgemm : 0.194508E+01 0.231557E-01 + m_diagonalize : 0.436347E-01 0.519460E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296280E+00 0.352715E-02 + local pseudopotentials : 0.577927E-03 0.688008E-05 + non-local pseudopotentials : 0.360504E+01 0.429172E-01 + hartree potentials : 0.134497E-01 0.160115E-03 + ion-ion interaction : 0.117960E+01 0.140428E-01 + structure factors : 0.103950E+00 0.123750E-02 + phase factors : 0.739098E-04 0.879878E-06 + masking and packing : 0.383184E+00 0.456172E-02 + queue fft : 0.388548E+01 0.462558E-01 + queue fft (serial) : 0.208137E+01 0.247783E-01 + queue fft (message passing): 0.147014E+01 0.175017E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:40 2011 <<< + Line search: + step= 0.14 grad=-4.5D-02 hess= 4.4D-01 energy= -208.765318 mode=bracket + new step= 0.05 predicted energy= -208.768677 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995566865704 48.00000000000001 4.4331342955672426E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.354 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.377 -0.081 10.029 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.033 0.000 0.622 > + lattice: a= 6.645 b= 10.983 c= 10.123 + alpha= 90.468 beta= 94.753 gamma= 90.837 + omega= 736.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62533128 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087716386E+03 -0.62974E-05 0.63547E-03 + 20 -0.2087716510E+03 -0.15899E-06 0.42346E-06 + 30 -0.2087716513E+03 -0.60046E-08 0.99573E-08 + 40 -0.2087716514E+03 -0.93864E-09 0.33823E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087716514E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2207441488E+02 ( 0.45988E+00/electron) + hartree energy : 0.4845897135E+02 ( 0.10096E+01/electron) + exc-corr energy : -0.5247926555E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977788308E+03 ( -0.94180E+01/ion) + + kinetic (planewave) : 0.1478207034E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1507395731E+03 ( -0.31404E+01/electron) + V_nl (planewave) : -0.4053656617E+01 ( -0.84451E-01/electron) + V_Coul (planewave) : 0.9691794270E+02 ( 0.20191E+01/electron) + V_xc. (planewave) : -0.6787100148E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8506676374E+00 + + orbital energies: + 0.6442670E+00 ( 17.532eV) + 0.5819414E+00 ( 15.836eV) + 0.5779574E+00 ( 15.727eV) + 0.5692389E+00 ( 15.490eV) + 0.5488582E+00 ( 14.935eV) + 0.5350061E+00 ( 14.558eV) + 0.5187432E+00 ( 14.116eV) + 0.5122477E+00 ( 13.939eV) + 0.5022932E+00 ( 13.668eV) + 0.4863653E+00 ( 13.235eV) + 0.4702218E+00 ( 12.795eV) + 0.4670422E+00 ( 12.709eV) + 0.4580963E+00 ( 12.466eV) + 0.4299702E+00 ( 11.700eV) + 0.4295140E+00 ( 11.688eV) + 0.4141342E+00 ( 11.269eV) + 0.4077321E+00 ( 11.095eV) + 0.3930250E+00 ( 10.695eV) + 0.3842926E+00 ( 10.457eV) + 0.3736603E+00 ( 10.168eV) + 0.3539188E+00 ( 9.631eV) + 0.3378976E+00 ( 9.195eV) + 0.3181067E+00 ( 8.656eV) + 0.3153684E+00 ( 8.582eV) + 0.2942451E+00 ( 8.007eV) + 0.2884945E+00 ( 7.850eV) + 0.2863927E+00 ( 7.793eV) + 0.2596119E+00 ( 7.064eV) + 0.2490390E+00 ( 6.777eV) + 0.2262182E+00 ( 6.156eV) + 0.2033438E+00 ( 5.533eV) + 0.1785695E+00 ( 4.859eV) + 0.1771743E+00 ( 4.821eV) + 0.1384298E+00 ( 3.767eV) + 0.1380507E+00 ( 3.757eV) + 0.8886514E-01 ( 2.418eV) + -0.4836307E-01 ( -1.316eV) + -0.9472561E-01 ( -2.578eV) + -0.1397428E+00 ( -3.803eV) + -0.1447501E+00 ( -3.939eV) + -0.1735072E+00 ( -4.721eV) + -0.1756218E+00 ( -4.779eV) + -0.1842708E+00 ( -5.014eV) + -0.2266619E+00 ( -6.168eV) + -0.2638608E+00 ( -7.180eV) + -0.3067062E+00 ( -8.346eV) + -0.3342694E+00 ( -9.096eV) + -0.4286461E+00 ( -11.664eV) + + Total PSPW energy : -0.2087716514E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305994E+01 + main loop : 0.125318E+02 + epilogue : 0.367579E-01 + total : 0.156285E+02 + cputime/step: 0.156648E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.976291E-01 0.122036E-02 + dot products : 0.255220E+01 0.319025E-01 + geodesic : 0.224455E+01 0.280569E-01 + ffm_dgemm : 0.431965E+00 0.539956E-02 + fmf_dgemm : 0.174235E+01 0.217794E-01 + m_diagonalize : 0.412390E-01 0.515488E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282044E+00 0.352555E-02 + local pseudopotentials : 0.572920E-03 0.716150E-05 + non-local pseudopotentials : 0.330058E+01 0.412572E-01 + hartree potentials : 0.128384E-01 0.160480E-03 + ion-ion interaction : 0.117955E+01 0.147443E-01 + structure factors : 0.995977E-01 0.124497E-02 + phase factors : 0.600815E-04 0.751019E-06 + masking and packing : 0.355766E+00 0.444707E-02 + queue fft : 0.360671E+01 0.450839E-01 + queue fft (serial) : 0.196806E+01 0.246008E-01 + queue fft (message passing): 0.133083E+01 0.166353E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:56 2011 <<< + + -------- + Step 55 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.07074578 5.22750592 3.14091935 + 2 Si 14.0000 4.15595075 5.59704542 7.23614395 + 3 Si 14.0000 1.32940808 9.66549426 4.18356646 + 4 Si 14.0000 3.89728845 1.15905707 6.19349683 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74429593 7.64422394 8.81208947 + 7 Mg 12.0000 4.48240060 3.18032740 1.56497382 + 8 O 8.0000 0.70095035 8.24259217 1.67349972 + 9 O 8.0000 4.52574618 2.58195917 8.70356358 + 10 O 8.0000 3.65506438 6.69040825 3.90468879 + 11 O 8.0000 1.57163214 4.13414308 6.47237450 + 12 O 8.0000 1.69926164 4.48920983 0.25760851 + 13 O 8.0000 3.52743488 6.33534151 10.11945479 + 14 O 8.0000 1.42602320 1.44835516 2.70138753 + 15 O 8.0000 3.80067332 9.37619618 7.67567576 + 16 O 8.0000 4.45943519 10.48323848 3.56263874 + 17 O 8.0000 0.76726134 0.34131286 6.81442456 + 18 O 8.0000 0.05599472 7.28882899 5.59382667 + 19 O 8.0000 5.17070181 3.53572234 4.78323663 + 20 H 1.0000 4.69047838 8.23596684 4.04945463 + 21 H 1.0000 0.53621815 2.58858449 6.32760867 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.635 -0.078 0.354 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.377 -0.081 10.029 > + a= 6.645 b= 10.983 c= 10.123 + alpha= 90.468 beta= 94.753 gamma= 90.837 + omega= 736.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.033 0.000 0.622 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:56 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.078 0.354 > + a2=< -0.032 10.983 -0.006 > + a3=< -1.377 -0.081 10.029 > + reciprocal: b1=< 0.940 0.003 0.129 > + b2=< 0.006 0.572 0.005 > + b3=< -0.033 0.000 0.622 > + lattice: a= 6.645 b= 10.983 c= 10.123 + alpha= 90.468 beta= 94.753 gamma= 90.837 + omega= 736.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62533128 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087716514E+03 -0.38362E-09 0.33138E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087716514E+03 ( -0.99415E+01/ion) + total orbital energy: 0.2207441384E+02 ( 0.45988E+00/electron) + hartree energy : 0.4845897024E+02 ( 0.10096E+01/electron) + exc-corr energy : -0.5247926537E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1977788308E+03 ( -0.94180E+01/ion) + + kinetic (planewave) : 0.1478207026E+03 ( 0.30796E+01/electron) + V_local (planewave) : -0.1507395719E+03 ( -0.31404E+01/electron) + V_nl (planewave) : -0.4053656122E+01 ( -0.84451E-01/electron) + V_Coul (planewave) : 0.9691794048E+02 ( 0.20191E+01/electron) + V_xc. (planewave) : -0.6787100123E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8506676437E+00 + + orbital energies: + 0.6442670E+00 ( 17.532eV) + 0.5819414E+00 ( 15.836eV) + 0.5779574E+00 ( 15.727eV) + 0.5692389E+00 ( 15.490eV) + 0.5488581E+00 ( 14.935eV) + 0.5350061E+00 ( 14.558eV) + 0.5187432E+00 ( 14.116eV) + 0.5122477E+00 ( 13.939eV) + 0.5022932E+00 ( 13.668eV) + 0.4863652E+00 ( 13.235eV) + 0.4702218E+00 ( 12.795eV) + 0.4670422E+00 ( 12.709eV) + 0.4580963E+00 ( 12.466eV) + 0.4299702E+00 ( 11.700eV) + 0.4295140E+00 ( 11.688eV) + 0.4141342E+00 ( 11.269eV) + 0.4077321E+00 ( 11.095eV) + 0.3930250E+00 ( 10.695eV) + 0.3842926E+00 ( 10.457eV) + 0.3736603E+00 ( 10.168eV) + 0.3539188E+00 ( 9.631eV) + 0.3378976E+00 ( 9.195eV) + 0.3181067E+00 ( 8.656eV) + 0.3153684E+00 ( 8.582eV) + 0.2942451E+00 ( 8.007eV) + 0.2884945E+00 ( 7.850eV) + 0.2863927E+00 ( 7.793eV) + 0.2596119E+00 ( 7.064eV) + 0.2490390E+00 ( 6.777eV) + 0.2262182E+00 ( 6.156eV) + 0.2033438E+00 ( 5.533eV) + 0.1785695E+00 ( 4.859eV) + 0.1771743E+00 ( 4.821eV) + 0.1384298E+00 ( 3.767eV) + 0.1380506E+00 ( 3.757eV) + 0.8886513E-01 ( 2.418eV) + -0.4836310E-01 ( -1.316eV) + -0.9472562E-01 ( -2.578eV) + -0.1397428E+00 ( -3.803eV) + -0.1447501E+00 ( -3.939eV) + -0.1735072E+00 ( -4.721eV) + -0.1756218E+00 ( -4.779eV) + -0.1842708E+00 ( -5.014eV) + -0.2266619E+00 ( -6.168eV) + -0.2638608E+00 ( -7.180eV) + -0.3067061E+00 ( -8.346eV) + -0.3342694E+00 ( -9.096eV) + -0.4286461E+00 ( -11.664eV) + + Total PSPW energy : -0.2087716514E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01046 0.00353 -0.01521 ) + 2 Si ( 0.01046 -0.00353 0.01521 ) + 3 Si ( -0.01149 0.01069 0.00310 ) + 4 Si ( 0.01149 -0.01069 -0.00310 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.02046 0.01576 0.01827 ) + 7 Mg ( -0.02046 -0.01576 -0.01827 ) + 8 O ( 0.00099 0.00421 0.02000 ) + 9 O ( -0.00099 -0.00421 -0.02000 ) + 10 O ( -0.00488 -0.00270 0.04616 ) + 11 O ( 0.00488 0.00270 -0.04616 ) + 12 O ( 0.01870 0.00563 0.03714 ) + 13 O ( -0.01870 -0.00563 -0.03714 ) + 14 O ( 0.02492 0.00146 0.00735 ) + 15 O ( -0.02492 -0.00146 -0.00735 ) + 16 O ( -0.01737 0.03060 0.01351 ) + 17 O ( 0.01737 -0.03060 -0.01351 ) + 18 O ( -0.00274 -0.00596 0.02066 ) + 19 O ( 0.00274 0.00596 -0.02066 ) + 20 H ( -0.00028 -0.00032 -0.03252 ) + 21 H ( 0.00028 0.00032 0.03252 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.138394E+00 + |F|/nion = 0.659021E-02 + max|Fatom|= 0.464933E-01 ( 2.391eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.01719 0.02825 -0.06391 ) + ( 0.03782 0.00928 -0.04610 ) + ( -0.07165 -0.04053 0.11688 ) + =================================================== + |S| = 0.17105E+00 + pressure = 0.478E-01 au + = 0.141E+02 Mbar + = 0.141E+04 GPa + = 0.139E+08 atm + + + dE/da = 0.01290 + dE/db = 0.00922 + dE/dc = 0.12485 + dE/dalpha = 0.46258 + dE/dbeta = 0.48144 + dE/dgamma = -0.24803 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222463E+00 + main loop : 0.556384E+01 + epilogue : 0.370741E-01 + total : 0.582338E+01 + cputime/step: 0.139096E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334816E-01 0.837040E-02 + dot products : 0.371771E+00 0.929428E-01 + geodesic : 0.443952E-01 0.110988E-01 + ffm_dgemm : 0.140197E-01 0.350493E-02 + fmf_dgemm : 0.406945E-01 0.101736E-01 + m_diagonalize : 0.234795E-02 0.586987E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141308E-01 0.353271E-02 + local pseudopotentials : 0.439286E-02 0.109822E-02 + non-local pseudopotentials : 0.589552E+00 0.147388E+00 + hartree potentials : 0.612497E-03 0.153124E-03 + ion-ion interaction : 0.123774E+01 0.309434E+00 + structure factors : 0.324867E-01 0.812167E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.440304E-01 0.110076E-01 + queue fft : 0.175623E+00 0.439057E-01 + queue fft (serial) : 0.980928E-01 0.245232E-01 + queue fft (message passing): 0.630474E-01 0.157619E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 55 -208.77165136 -4.1D-03 0.46985 0.15617 0.00183 0.01537 4606.2 + + + Taking step in negative mode 1 eval=-7.8D+00 grad= 1.1D-01 step=-1.4D-02 + Restricting overall step due to large component. alpha= 0.33 + Restricting overall step due to uphill motion. alpha= 0.30 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99968341063772 47.99999999999999 3.1658936227785262E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.634 -0.079 0.429 > + a2=< -0.033 10.981 -0.004 > + a3=< -1.370 -0.077 10.025 > + reciprocal: b1=< 0.939 0.003 0.128 > + b2=< 0.006 0.572 0.005 > + b3=< -0.040 0.000 0.621 > + lattice: a= 6.649 b= 10.981 c= 10.118 + alpha= 90.431 beta= 94.076 gamma= 90.855 + omega= 736.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62562318 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087785831E+03 -0.12483E-03 0.21933E-01 + 20 -0.2087787940E+03 -0.20888E-05 0.56172E-05 + 30 -0.2087787983E+03 -0.54630E-07 0.62986E-07 + 40 -0.2087787985E+03 -0.14548E-08 0.47283E-08 + 50 -0.2087787985E+03 -0.90340E-09 0.47245E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087787985E+03 ( -0.99418E+01/ion) + total orbital energy: 0.2199521026E+02 ( 0.45823E+00/electron) + hartree energy : 0.4835499914E+02 ( 0.10074E+01/electron) + exc-corr energy : -0.5247339522E+02 ( -0.10932E+01/electron) + ion-ion energy : -0.1978089663E+03 ( -0.94195E+01/ion) + + kinetic (planewave) : 0.1477984610E+03 ( 0.30791E+01/electron) + V_local (planewave) : -0.1505831493E+03 ( -0.31371E+01/electron) + V_nl (planewave) : -0.4066747816E+01 ( -0.84724E-01/electron) + V_Coul (planewave) : 0.9670999827E+02 ( 0.20148E+01/electron) + V_xc. (planewave) : -0.6786335191E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8511810602E+00 + + orbital energies: + 0.6385681E+00 ( 17.376eV) + 0.5838053E+00 ( 15.886eV) + 0.5733517E+00 ( 15.602eV) + 0.5662825E+00 ( 15.409eV) + 0.5489952E+00 ( 14.939eV) + 0.5360621E+00 ( 14.587eV) + 0.5172490E+00 ( 14.075eV) + 0.5117291E+00 ( 13.925eV) + 0.5022765E+00 ( 13.668eV) + 0.4870628E+00 ( 13.254eV) + 0.4697018E+00 ( 12.781eV) + 0.4666051E+00 ( 12.697eV) + 0.4569066E+00 ( 12.433eV) + 0.4295399E+00 ( 11.688eV) + 0.4247061E+00 ( 11.557eV) + 0.4119880E+00 ( 11.211eV) + 0.4066641E+00 ( 11.066eV) + 0.3922998E+00 ( 10.675eV) + 0.3850354E+00 ( 10.477eV) + 0.3723649E+00 ( 10.133eV) + 0.3513482E+00 ( 9.561eV) + 0.3365569E+00 ( 9.158eV) + 0.3184659E+00 ( 8.666eV) + 0.3132560E+00 ( 8.524eV) + 0.2930431E+00 ( 7.974eV) + 0.2892565E+00 ( 7.871eV) + 0.2833169E+00 ( 7.710eV) + 0.2611753E+00 ( 7.107eV) + 0.2487529E+00 ( 6.769eV) + 0.2240625E+00 ( 6.097eV) + 0.2042345E+00 ( 5.558eV) + 0.1808247E+00 ( 4.921eV) + 0.1768994E+00 ( 4.814eV) + 0.1385649E+00 ( 3.771eV) + 0.1372417E+00 ( 3.735eV) + 0.8868668E-01 ( 2.413eV) + -0.5237114E-01 ( -1.425eV) + -0.9438572E-01 ( -2.568eV) + -0.1390817E+00 ( -3.785eV) + -0.1470192E+00 ( -4.001eV) + -0.1737036E+00 ( -4.727eV) + -0.1762553E+00 ( -4.796eV) + -0.1846074E+00 ( -5.023eV) + -0.2272206E+00 ( -6.183eV) + -0.2661000E+00 ( -7.241eV) + -0.3077927E+00 ( -8.376eV) + -0.3326914E+00 ( -9.053eV) + -0.4280463E+00 ( -11.648eV) + + Total PSPW energy : -0.2087787985E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305643E+01 + main loop : 0.151084E+02 + epilogue : 0.365160E-01 + total : 0.182013E+02 + cputime/step: 0.160728E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115559E+00 0.122935E-02 + dot products : 0.300356E+01 0.319528E-01 + geodesic : 0.283535E+01 0.301633E-01 + ffm_dgemm : 0.504080E+00 0.536255E-02 + fmf_dgemm : 0.216685E+01 0.230516E-01 + m_diagonalize : 0.476172E-01 0.506566E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331327E+00 0.352475E-02 + local pseudopotentials : 0.582218E-03 0.619381E-05 + non-local pseudopotentials : 0.395731E+01 0.420991E-01 + hartree potentials : 0.151715E-01 0.161399E-03 + ion-ion interaction : 0.147507E+01 0.156923E-01 + structure factors : 0.121321E+00 0.129065E-02 + phase factors : 0.600815E-04 0.639165E-06 + masking and packing : 0.423680E+00 0.450723E-02 + queue fft : 0.426999E+01 0.454254E-01 + queue fft (serial) : 0.232495E+01 0.247335E-01 + queue fft (message passing): 0.158623E+01 0.168748E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:20 2011 <<< + Line search: + step= 0.30 grad=-5.6D-02 hess= 1.1D-01 energy= -208.778798 mode=downhill + new step= 0.26 predicted energy= -208.778959 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996322087244 48.00000000000001 3.6779127555064406E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.635 -0.079 0.420 > + a2=< -0.033 10.981 -0.004 > + a3=< -1.371 -0.077 10.025 > + reciprocal: b1=< 0.939 0.003 0.128 > + b2=< 0.006 0.572 0.005 > + b3=< -0.039 0.000 0.621 > + lattice: a= 6.648 b= 10.981 c= 10.119 + alpha= 90.436 beta= 94.163 gamma= 90.852 + omega= 736.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62557951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087757122E+03 -0.17936E-05 0.36857E-03 + 20 -0.2087757152E+03 -0.29079E-07 0.76264E-07 + 30 -0.2087757153E+03 -0.73838E-09 0.83744E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087757153E+03 ( -0.99417E+01/ion) + total orbital energy: 0.2200535264E+02 ( 0.45844E+00/electron) + hartree energy : 0.4836478232E+02 ( 0.10076E+01/electron) + exc-corr energy : -0.5247357232E+02 ( -0.10932E+01/electron) + ion-ion energy : -0.1978062895E+03 ( -0.94193E+01/ion) + + kinetic (planewave) : 0.1477941172E+03 ( 0.30790E+01/electron) + V_local (planewave) : -0.1505934989E+03 ( -0.31374E+01/electron) + V_nl (planewave) : -0.4061254140E+01 ( -0.84609E-01/electron) + V_Coul (planewave) : 0.9672956463E+02 ( 0.20152E+01/electron) + V_xc. (planewave) : -0.6786357621E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8511080613E+00 + + orbital energies: + 0.6392600E+00 ( 17.395eV) + 0.5835735E+00 ( 15.880eV) + 0.5739230E+00 ( 15.617eV) + 0.5667192E+00 ( 15.421eV) + 0.5488666E+00 ( 14.936eV) + 0.5361473E+00 ( 14.589eV) + 0.5174914E+00 ( 14.082eV) + 0.5117524E+00 ( 13.926eV) + 0.5023917E+00 ( 13.671eV) + 0.4869888E+00 ( 13.252eV) + 0.4697648E+00 ( 12.783eV) + 0.4665989E+00 ( 12.697eV) + 0.4570880E+00 ( 12.438eV) + 0.4295356E+00 ( 11.688eV) + 0.4253912E+00 ( 11.576eV) + 0.4123157E+00 ( 11.220eV) + 0.4067660E+00 ( 11.069eV) + 0.3923805E+00 ( 10.677eV) + 0.3849403E+00 ( 10.475eV) + 0.3725830E+00 ( 10.139eV) 0.3516839E+00 ( 9.570eV) - 0.3415320E+00 ( 9.294eV) - 0.3350570E+00 ( 9.117eV) - 0.3301140E+00 ( 8.983eV) - 0.3092712E+00 ( 8.416eV) - 0.3017987E+00 ( 8.212eV) - 0.2981092E+00 ( 8.112eV) - 0.2834659E+00 ( 7.714eV) - 0.2715489E+00 ( 7.389eV) - 0.2519871E+00 ( 6.857eV) - 0.2329680E+00 ( 6.339eV) - 0.2111511E+00 ( 5.746eV) - 0.2010656E+00 ( 5.471eV) - 0.1746077E+00 ( 4.751eV) - 0.1713852E+00 ( 4.664eV) - 0.1690530E+00 ( 4.600eV) - 0.1293878E+00 ( 3.521eV) - -0.7415342E-01 ( -2.018eV) - -0.8140571E-01 ( -2.215eV) - -0.1379378E+00 ( -3.754eV) - -0.1469881E+00 ( -4.000eV) - -0.1586996E+00 ( -4.318eV) - -0.1837170E+00 ( -4.999eV) - -0.1854773E+00 ( -5.047eV) - -0.2343312E+00 ( -6.377eV) - -0.2509207E+00 ( -6.828eV) - -0.2868829E+00 ( -7.807eV) - -0.2994886E+00 ( -8.150eV) - -0.4044582E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153860E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307777E+01 - main loop : 0.821249E+01 - epilogue : 0.401950E-01 - total : 0.113305E+02 - cputime/step: 0.149318E+00 ( 55 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.699542E-01 0.127189E-02 - dot products : 0.146644E+01 0.266625E-01 - geodesic : 0.147408E+01 0.268014E-01 - ffm_dgemm : 0.293769E+00 0.534125E-02 - fmf_dgemm : 0.114489E+01 0.208163E-01 - m_diagonalize : 0.280945E-01 0.510810E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.194978E+00 0.354505E-02 - local pseudopotentials : 0.613928E-03 0.111623E-04 - non-local pseudopotentials : 0.188464E+01 0.342662E-01 - hartree potentials : 0.721264E-02 0.131139E-03 - ion-ion interaction : 0.885454E+00 0.160992E-01 - structure factors : 0.647151E-01 0.117664E-02 - phase factors : 0.512600E-04 0.932000E-06 - masking and packing : 0.297567E+00 0.541032E-02 - queue fft : 0.259744E+01 0.472262E-01 - queue fft (serial) : 0.141116E+01 0.256575E-01 - queue fft (message passing): 0.982215E+00 0.178585E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:34:29 2011 <<< -warning: line search wanted E= -208.915439 found E= -208.911104 Backtracked to alpha= 0.01 - - -------- - Step 188 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14333110 5.14779942 3.38939123 - 2 Si 14.0000 3.98130552 6.25110992 6.97797036 - 3 Si 14.0000 1.04608761 10.10118888 4.23246571 - 4 Si 14.0000 4.07854902 1.29772045 6.13489588 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69303203 8.25747512 8.84321285 - 7 Mg 12.0000 4.43160460 3.14143422 1.52414873 - 8 O 8.0000 0.44032089 8.51890195 1.80245599 - 9 O 8.0000 4.68431574 2.88000739 8.56490560 - 10 O 8.0000 3.44405663 7.02928989 4.01031664 - 11 O 8.0000 1.68057999 4.36961945 6.35704495 - 12 O 8.0000 1.57034518 4.62897775 0.57657972 - 13 O 8.0000 3.55429145 6.76993159 9.79078187 - 14 O 8.0000 1.74219554 1.48437354 2.50539840 - 15 O 8.0000 3.38244109 9.91453580 7.86196319 - 16 O 8.0000 4.39883068 10.79202206 3.80322601 - 17 O 8.0000 0.72580595 0.60688728 6.56413558 - 18 O 8.0000 -0.00995744 7.70909726 5.77210816 - 19 O 8.0000 5.13459406 3.68981208 4.59525342 - 20 H 1.0000 4.72492744 7.45618136 2.46630644 - 21 H 1.0000 0.39970918 3.94272798 7.90105515 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:34:29 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.181 gamma= 93.726 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561829 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:34:29 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153860E+03 -0.28901E-09 0.29274E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:34:30 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153860E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245755750E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525563479E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5271048971E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015646616E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488314422E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445814481E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145863544E+01 ( -0.86372E-01/electron) - V_Coul (planewave) : 0.9051126958E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815784262E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491074388E+00 - - orbital energies: - 0.6076283E+00 ( 16.535eV) - 0.5942495E+00 ( 16.170eV) - 0.5826685E+00 ( 15.855eV) - 0.5540176E+00 ( 15.076eV) - 0.5473028E+00 ( 14.893eV) - 0.5289837E+00 ( 14.394eV) - 0.5221004E+00 ( 14.207eV) - 0.5146896E+00 ( 14.006eV) - 0.4889762E+00 ( 13.306eV) - 0.4829818E+00 ( 13.143eV) - 0.4635998E+00 ( 12.615eV) - 0.4615839E+00 ( 12.560eV) - 0.4560685E+00 ( 12.410eV) - 0.4410471E+00 ( 12.002eV) - 0.4346676E+00 ( 11.828eV) - 0.4307780E+00 ( 11.722eV) - 0.4054915E+00 ( 11.034eV) - 0.4046268E+00 ( 11.011eV) - 0.3875914E+00 ( 10.547eV) - 0.3516839E+00 ( 9.570eV) - 0.3415320E+00 ( 9.294eV) - 0.3350570E+00 ( 9.117eV) - 0.3301140E+00 ( 8.983eV) - 0.3092712E+00 ( 8.416eV) - 0.3017987E+00 ( 8.212eV) - 0.2981093E+00 ( 8.112eV) - 0.2834659E+00 ( 7.714eV) - 0.2715489E+00 ( 7.389eV) - 0.2519871E+00 ( 6.857eV) - 0.2329681E+00 ( 6.339eV) - 0.2111511E+00 ( 5.746eV) - 0.2010656E+00 ( 5.471eV) - 0.1746077E+00 ( 4.751eV) - 0.1713852E+00 ( 4.664eV) - 0.1690530E+00 ( 4.600eV) - 0.1293878E+00 ( 3.521eV) - -0.7415343E-01 ( -2.018eV) - -0.8140568E-01 ( -2.215eV) - -0.1379378E+00 ( -3.754eV) - -0.1469881E+00 ( -4.000eV) - -0.1586996E+00 ( -4.318eV) - -0.1837170E+00 ( -4.999eV) - -0.1854773E+00 ( -5.047eV) - -0.2343312E+00 ( -6.377eV) - -0.2509207E+00 ( -6.828eV) - -0.2868829E+00 ( -7.807eV) - -0.2994886E+00 ( -8.150eV) - -0.4044582E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153860E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00144 0.00318 0.00347 ) - 2 Si ( 0.00144 -0.00318 -0.00347 ) - 3 Si ( 0.00334 -0.00164 -0.00557 ) - 4 Si ( -0.00334 0.00164 0.00557 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00097 0.00310 -0.00185 ) - 7 Mg ( 0.00097 -0.00310 0.00185 ) - 8 O ( 0.01423 0.00645 -0.01020 ) - 9 O ( -0.01423 -0.00645 0.01020 ) - 10 O ( 0.00680 0.01390 0.02765 ) - 11 O ( -0.00680 -0.01390 -0.02765 ) - 12 O ( -0.00737 0.00021 0.02214 ) - 13 O ( 0.00737 -0.00021 -0.02214 ) - 14 O ( -0.01065 -0.00415 0.00213 ) - 15 O ( 0.01065 0.00415 -0.00213 ) - 16 O ( -0.01488 0.00669 0.01759 ) - 17 O ( 0.01488 -0.00669 -0.01759 ) - 18 O ( -0.00419 -0.00377 0.00658 ) - 19 O ( 0.00419 0.00377 -0.00658 ) - 20 H ( 0.00338 0.00072 -0.00021 ) - 21 H ( -0.00338 -0.00072 0.00021 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.745332E-01 - |F|/nion = 0.354920E-02 - max|Fatom|= 0.316832E-01 ( 1.629eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03633 0.01796 -0.01413 ) - ( 0.02790 0.03018 -0.00548 ) - ( -0.01615 -0.00341 0.00384 ) - =================================================== - |S| = 0.62039E-01 - pressure = 0.235E-01 au - = 0.690E+01 Mbar - = 0.690E+03 GPa - = 0.681E+07 atm - - - dE/da = 0.03337 - dE/db = 0.02975 - dE/dc = 0.00539 - dE/dalpha = 0.06145 - dE/dbeta = 0.13267 - dE/dgamma = -0.20215 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224478E+00 - main loop : 0.550728E+01 - epilogue : 0.400319E-01 - total : 0.577179E+01 - cputime/step: 0.137682E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.357695E-01 0.894237E-02 - dot products : 0.314440E+00 0.786101E-01 - geodesic : 0.441725E-01 0.110431E-01 - ffm_dgemm : 0.140779E-01 0.351948E-02 - fmf_dgemm : 0.414102E-01 0.103526E-01 - m_diagonalize : 0.238395E-02 0.595987E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141790E-01 0.354475E-02 - local pseudopotentials : 0.542688E-02 0.135672E-02 - non-local pseudopotentials : 0.507793E+00 0.126948E+00 - hartree potentials : 0.604868E-03 0.151217E-03 - ion-ion interaction : 0.123832E+01 0.309581E+00 - structure factors : 0.324349E-01 0.810874E-02 - phase factors : 0.569820E-04 0.142455E-04 - masking and packing : 0.491476E-01 0.122869E-01 - queue fft : 0.186686E+00 0.466714E-01 - queue fft (serial) : 0.102779E+00 0.256948E-01 - queue fft (message passing): 0.694289E-01 0.173572E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:34:35 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 188 -208.91538601 -5.2D-05 0.26384 0.08330 0.00003 0.00012 13435.0 - ok ok - - Forcing step in negative mode 1 eval=-6.9D+00 grad= 3.5D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.3D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-5.2D-01 grad=-1.4D-02 step= 2.6D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:34:35 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99973915817401 48.00000000000001 2.6084182599106498E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.626 -0.308 0.630 > - a2=< -0.251 11.236 0.113 > - a3=< -1.250 0.457 9.611 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.663 b= 11.239 c= 9.703 - alpha= 86.563 beta= 92.099 gamma= 93.873 - omega= 723.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1658 waves 1658 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62570415 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:34:38 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088867792E+03 -0.61805E-04 0.12639E-01 - 20 -0.2088868882E+03 -0.74556E-06 0.35041E-05 - 30 -0.2088868897E+03 -0.13876E-07 0.29575E-07 - 40 -0.2088868897E+03 -0.92564E-09 0.54843E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:34:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088868897E+03 ( -0.99470E+01/ion) - total orbital energy: 0.2258326181E+02 ( 0.47048E+00/electron) - hartree energy : 0.4520925142E+02 ( 0.94186E+00/electron) - exc-corr energy : -0.5274125019E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017169538E+03 ( -0.96056E+01/ion) - - kinetic (planewave) : 0.1489486075E+03 ( 0.31031E+01/electron) - V_local (planewave) : -0.1444445329E+03 ( -0.30093E+01/electron) - V_nl (planewave) : -0.4142011735E+01 ( -0.86292E-01/electron) - V_Coul (planewave) : 0.9041850284E+02 ( 0.18837E+01/electron) - V_xc. (planewave) : -0.6819730388E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8483821891E+00 - - orbital energies: - 0.6107581E+00 ( 16.620eV) - 0.5955033E+00 ( 16.205eV) - 0.5848228E+00 ( 15.914eV) - 0.5556020E+00 ( 15.119eV) - 0.5480227E+00 ( 14.913eV) - 0.5304132E+00 ( 14.433eV) - 0.5257591E+00 ( 14.307eV) - 0.5184783E+00 ( 14.109eV) - 0.4911153E+00 ( 13.364eV) - 0.4852357E+00 ( 13.204eV) - 0.4657513E+00 ( 12.674eV) - 0.4638269E+00 ( 12.621eV) - 0.4592028E+00 ( 12.496eV) - 0.4405175E+00 ( 11.987eV) - 0.4367614E+00 ( 11.885eV) - 0.4308864E+00 ( 11.725eV) - 0.4062324E+00 ( 11.054eV) - 0.4059884E+00 ( 11.048eV) - 0.3884482E+00 ( 10.570eV) - 0.3528095E+00 ( 9.601eV) - 0.3434445E+00 ( 9.346eV) - 0.3354447E+00 ( 9.128eV) - 0.3314539E+00 ( 9.019eV) - 0.3115984E+00 ( 8.479eV) - 0.3039844E+00 ( 8.272eV) - 0.2998563E+00 ( 8.160eV) - 0.2840117E+00 ( 7.728eV) - 0.2717305E+00 ( 7.394eV) - 0.2528149E+00 ( 6.879eV) - 0.2340124E+00 ( 6.368eV) - 0.2130775E+00 ( 5.798eV) - 0.2012686E+00 ( 5.477eV) - 0.1761177E+00 ( 4.792eV) - 0.1718899E+00 ( 4.677eV) - 0.1698268E+00 ( 4.621eV) - 0.1289636E+00 ( 3.509eV) - -0.7291488E-01 ( -1.984eV) - -0.7854160E-01 ( -2.137eV) - -0.1373806E+00 ( -3.738eV) - -0.1462531E+00 ( -3.980eV) - -0.1575112E+00 ( -4.286eV) - -0.1830542E+00 ( -4.981eV) - -0.1845495E+00 ( -5.022eV) - -0.2337222E+00 ( -6.360eV) - -0.2500223E+00 ( -6.804eV) - -0.2864275E+00 ( -7.794eV) - -0.2990292E+00 ( -8.137eV) - -0.4045938E+00 ( -11.010eV) - - Total PSPW energy : -0.2088868897E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307882E+01 - main loop : 0.124050E+02 - epilogue : 0.399110E-01 - total : 0.155237E+02 - cputime/step: 0.147678E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105121E+00 0.125144E-02 - dot products : 0.222169E+01 0.264487E-01 - geodesic : 0.234147E+01 0.278747E-01 - ffm_dgemm : 0.475640E+00 0.566238E-02 - fmf_dgemm : 0.187002E+01 0.222621E-01 - m_diagonalize : 0.445044E-01 0.529814E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297985E+00 0.354744E-02 - local pseudopotentials : 0.644922E-03 0.767765E-05 - non-local pseudopotentials : 0.282488E+01 0.336295E-01 - hartree potentials : 0.106368E-01 0.126629E-03 - ion-ion interaction : 0.118112E+01 0.140609E-01 - structure factors : 0.912483E-01 0.108629E-02 - phase factors : 0.522137E-04 0.621591E-06 - masking and packing : 0.446492E+00 0.531538E-02 - queue fft : 0.396705E+01 0.472268E-01 - queue fft (serial) : 0.214834E+01 0.255754E-01 - queue fft (message passing): 0.152814E+01 0.181921E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:34:50 2011 <<< - Line search: - step= 0.90 grad=-4.6D-03 hess= 4.0D-02 energy= -208.886890 mode=bracket - new step= 0.06 predicted energy= -208.915517 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:34:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.589 beta= 92.176 gamma= 93.735 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562362 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:34:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089069361E+03 -0.60514E-04 0.11067E-01 - 20 -0.2089070417E+03 -0.73365E-06 0.34423E-05 - 30 -0.2089070431E+03 -0.13653E-07 0.30180E-07 - 40 -0.2089070431E+03 -0.92329E-09 0.55785E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:35:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089070431E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246686198E+02 ( 0.46806E+00/electron) - hartree energy : 0.4524684169E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5271123805E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015745701E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488217450E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445546148E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4135206849E+01 ( -0.86150E-01/electron) - V_Coul (planewave) : 0.9049368338E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815874472E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490350857E+00 - - orbital energies: - 0.6078472E+00 ( 16.540eV) - 0.5942376E+00 ( 16.170eV) - 0.5827443E+00 ( 15.857eV) - 0.5539822E+00 ( 15.075eV) - 0.5472057E+00 ( 14.890eV) - 0.5290408E+00 ( 14.396eV) - 0.5222630E+00 ( 14.212eV) - 0.5151191E+00 ( 14.017eV) - 0.4893383E+00 ( 13.316eV) - 0.4835279E+00 ( 13.158eV) - 0.4637013E+00 ( 12.618eV) - 0.4618594E+00 ( 12.568eV) - 0.4563991E+00 ( 12.419eV) - 0.4411347E+00 ( 12.004eV) - 0.4349597E+00 ( 11.836eV) - 0.4308344E+00 ( 11.724eV) - 0.4055697E+00 ( 11.036eV) - 0.4046870E+00 ( 11.012eV) - 0.3876849E+00 ( 10.550eV) - 0.3518439E+00 ( 9.574eV) - 0.3415870E+00 ( 9.295eV) - 0.3351999E+00 ( 9.121eV) - 0.3301709E+00 ( 8.984eV) - 0.3093962E+00 ( 8.419eV) - 0.3019094E+00 ( 8.215eV) - 0.2982019E+00 ( 8.115eV) - 0.2835464E+00 ( 7.716eV) - 0.2716069E+00 ( 7.391eV) - 0.2519985E+00 ( 6.857eV) - 0.2331374E+00 ( 6.344eV) - 0.2112078E+00 ( 5.747eV) - 0.2010509E+00 ( 5.471eV) - 0.1748601E+00 ( 4.758eV) - 0.1713716E+00 ( 4.663eV) - 0.1691357E+00 ( 4.602eV) - 0.1293933E+00 ( 3.521eV) - -0.7418793E-01 ( -2.019eV) - -0.8129582E-01 ( -2.212eV) - -0.1379626E+00 ( -3.754eV) - -0.1470005E+00 ( -4.000eV) - -0.1586700E+00 ( -4.318eV) - -0.1837126E+00 ( -4.999eV) - -0.1854538E+00 ( -5.046eV) - -0.2343599E+00 ( -6.377eV) - -0.2508570E+00 ( -6.826eV) - -0.2868684E+00 ( -7.806eV) - -0.2994722E+00 ( -8.149eV) - -0.4044822E+00 ( -11.007eV) - - Total PSPW energy : -0.2089070431E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306707E+01 - main loop : 0.126313E+02 - epilogue : 0.404708E-01 - total : 0.157388E+02 - cputime/step: 0.150373E+00 ( 84 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.105798E+00 0.125951E-02 - dot products : 0.227745E+01 0.271125E-01 - geodesic : 0.246769E+01 0.293773E-01 - ffm_dgemm : 0.474356E+00 0.564710E-02 - fmf_dgemm : 0.188990E+01 0.224988E-01 - m_diagonalize : 0.442460E-01 0.526738E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.297886E+00 0.354626E-02 - local pseudopotentials : 0.909090E-03 0.108225E-04 - non-local pseudopotentials : 0.288779E+01 0.343785E-01 - hartree potentials : 0.109441E-01 0.130287E-03 - ion-ion interaction : 0.118148E+01 0.140652E-01 - structure factors : 0.898545E-01 0.106970E-02 - phase factors : 0.498295E-04 0.593208E-06 - masking and packing : 0.446830E+00 0.531940E-02 - queue fft : 0.401223E+01 0.477646E-01 - queue fft (serial) : 0.217696E+01 0.259162E-01 - queue fft (message passing): 0.152543E+01 0.181599E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:35:06 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:35:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.180 gamma= 93.728 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561962 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:35:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110198E+03 -0.20770E-06 0.32713E-04 - 20 -0.2089110202E+03 -0.27955E-08 0.10747E-07 - 30 -0.2089110202E+03 -0.83661E-09 0.46159E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:35:17 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110202E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246051353E+02 ( 0.46793E+00/electron) - hartree energy : 0.4525163952E+02 ( 0.94274E+00/electron) - exc-corr energy : -0.5271024825E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015671420E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488231941E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445686754E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4139788118E+01 ( -0.86246E-01/electron) - V_Coul (planewave) : 0.9050327905E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815749607E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490792133E+00 - - orbital energies: - 0.6078399E+00 ( 16.540eV) - 0.5942187E+00 ( 16.170eV) - 0.5827143E+00 ( 15.857eV) - 0.5539786E+00 ( 15.075eV) - 0.5472096E+00 ( 14.890eV) - 0.5290655E+00 ( 14.397eV) - 0.5221357E+00 ( 14.208eV) - 0.5148709E+00 ( 14.010eV) - 0.4891078E+00 ( 13.309eV) - 0.4830092E+00 ( 13.143eV) - 0.4636184E+00 ( 12.616eV) - 0.4616823E+00 ( 12.563eV) - 0.4561259E+00 ( 12.412eV) - 0.4410984E+00 ( 12.003eV) - 0.4348186E+00 ( 11.832eV) - 0.4308548E+00 ( 11.724eV) - 0.4054344E+00 ( 11.033eV) - 0.4046135E+00 ( 11.010eV) - 0.3876324E+00 ( 10.548eV) - 0.3517680E+00 ( 9.572eV) - 0.3415422E+00 ( 9.294eV) - 0.3352018E+00 ( 9.121eV) - 0.3301270E+00 ( 8.983eV) - 0.3092872E+00 ( 8.416eV) - 0.3018411E+00 ( 8.214eV) - 0.2981336E+00 ( 8.113eV) - 0.2835262E+00 ( 7.715eV) - 0.2715710E+00 ( 7.390eV) - 0.2520010E+00 ( 6.857eV) - 0.2330100E+00 ( 6.341eV) - 0.2111385E+00 ( 5.745eV) - 0.2010643E+00 ( 5.471eV) - 0.1747659E+00 ( 4.756eV) - 0.1713439E+00 ( 4.663eV) - 0.1690545E+00 ( 4.600eV) - 0.1294196E+00 ( 3.522eV) - -0.7419070E-01 ( -2.019eV) - -0.8139409E-01 ( -2.215eV) - -0.1379465E+00 ( -3.754eV) - -0.1470083E+00 ( -4.000eV) - -0.1586939E+00 ( -4.318eV) - -0.1837445E+00 ( -5.000eV) - -0.1854893E+00 ( -5.047eV) - -0.2343511E+00 ( -6.377eV) - -0.2509082E+00 ( -6.828eV) - -0.2868757E+00 ( -7.806eV) - -0.2994872E+00 ( -8.150eV) - -0.4044781E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110202E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306955E+01 - main loop : 0.807114E+01 - epilogue : 0.400891E-01 - total : 0.111808E+02 - cputime/step: 0.152286E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.677495E-01 0.127829E-02 - dot products : 0.143206E+01 0.270200E-01 - geodesic : 0.149023E+01 0.281175E-01 - ffm_dgemm : 0.295013E+00 0.556629E-02 - fmf_dgemm : 0.115513E+01 0.217949E-01 - m_diagonalize : 0.278046E-01 0.524615E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187808E+00 0.354355E-02 - local pseudopotentials : 0.610113E-03 0.115116E-04 - non-local pseudopotentials : 0.184063E+01 0.347289E-01 - hartree potentials : 0.670052E-02 0.126425E-03 - ion-ion interaction : 0.885618E+00 0.167098E-01 - structure factors : 0.631943E-01 0.119234E-02 - phase factors : 0.529289E-04 0.998659E-06 - masking and packing : 0.288800E+00 0.544906E-02 - queue fft : 0.252225E+01 0.475897E-01 - queue fft (serial) : 0.136326E+01 0.257218E-01 - queue fft (message passing): 0.962390E+00 0.181583E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:35:17 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:35:17 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561696 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:35:20 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200234E+03 -0.31669E-06 0.27047E-04 - 20 -0.2089200239E+03 -0.29569E-08 0.13306E-07 - 30 -0.2089200239E+03 -0.84736E-09 0.42757E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:35:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200239E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245486571E+02 ( 0.46781E+00/electron) - hartree energy : 0.4526024683E+02 ( 0.94292E+00/electron) - exc-corr energy : -0.5271096939E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015621791E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488409316E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445963104E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151743475E+01 ( -0.86495E-01/electron) - V_Coul (planewave) : 0.9052049365E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815850568E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491351441E+00 - - orbital energies: - 0.6073943E+00 ( 16.528eV) - 0.5941312E+00 ( 16.167eV) - 0.5827486E+00 ( 15.858eV) - 0.5539223E+00 ( 15.073eV) - 0.5471763E+00 ( 14.890eV) - 0.5285853E+00 ( 14.384eV) - 0.5219105E+00 ( 14.202eV) - 0.5146895E+00 ( 14.006eV) - 0.4890395E+00 ( 13.308eV) - 0.4830115E+00 ( 13.144eV) - 0.4635770E+00 ( 12.615eV) - 0.4615407E+00 ( 12.559eV) - 0.4561527E+00 ( 12.413eV) - 0.4411351E+00 ( 12.004eV) - 0.4346473E+00 ( 11.827eV) - 0.4308095E+00 ( 11.723eV) - 0.4054958E+00 ( 11.034eV) - 0.4046327E+00 ( 11.011eV) - 0.3875893E+00 ( 10.547eV) - 0.3517524E+00 ( 9.572eV) - 0.3414703E+00 ( 9.292eV) - 0.3350391E+00 ( 9.117eV) - 0.3300978E+00 ( 8.982eV) - 0.3091404E+00 ( 8.412eV) - 0.3016945E+00 ( 8.210eV) - 0.2979603E+00 ( 8.108eV) - 0.2834366E+00 ( 7.713eV) - 0.2714820E+00 ( 7.387eV) - 0.2519357E+00 ( 6.856eV) - 0.2330148E+00 ( 6.341eV) - 0.2111124E+00 ( 5.745eV) - 0.2009812E+00 ( 5.469eV) - 0.1745718E+00 ( 4.750eV) - 0.1714025E+00 ( 4.664eV) - 0.1690057E+00 ( 4.599eV) - 0.1293816E+00 ( 3.521eV) - -0.7408682E-01 ( -2.016eV) - -0.8135829E-01 ( -2.214eV) - -0.1378660E+00 ( -3.752eV) - -0.1469557E+00 ( -3.999eV) - -0.1586521E+00 ( -4.317eV) - -0.1837554E+00 ( -5.000eV) - -0.1854845E+00 ( -5.047eV) - -0.2342946E+00 ( -6.376eV) - -0.2509386E+00 ( -6.828eV) - -0.2868523E+00 ( -7.806eV) - -0.2995057E+00 ( -8.150eV) - -0.4044852E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200239E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307311E+01 - main loop : 0.793948E+01 - epilogue : 0.398328E-01 - total : 0.110524E+02 - cputime/step: 0.152682E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.674524E-01 0.129716E-02 - dot products : 0.140747E+01 0.270667E-01 - geodesic : 0.147228E+01 0.283130E-01 - ffm_dgemm : 0.295074E+00 0.567450E-02 - fmf_dgemm : 0.114681E+01 0.220540E-01 - m_diagonalize : 0.280182E-01 0.538812E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184415E+00 0.354644E-02 - local pseudopotentials : 0.921965E-03 0.177301E-04 - non-local pseudopotentials : 0.178055E+01 0.342414E-01 - hartree potentials : 0.695157E-02 0.133684E-03 - ion-ion interaction : 0.886316E+00 0.170445E-01 - structure factors : 0.628223E-01 0.120812E-02 - phase factors : 0.498295E-04 0.958259E-06 - masking and packing : 0.283045E+00 0.544317E-02 - queue fft : 0.248338E+01 0.477574E-01 - queue fft (serial) : 0.133610E+01 0.256943E-01 - queue fft (message passing): 0.951081E+00 0.182900E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:35:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:35:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.720 - alpha= 86.592 beta= 92.185 gamma= 93.719 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561430 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:35:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199120E+03 -0.60044E-07 0.12665E-04 - 20 -0.2089199121E+03 -0.80352E-09 0.33906E-08 - 30 -0.2089199121E+03 -0.54209E-09 0.27730E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:35:39 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199121E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245106636E+02 ( 0.46773E+00/electron) - hartree energy : 0.4526096920E+02 ( 0.94294E+00/electron) - exc-corr energy : -0.5270980884E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015572076E+03 ( -0.95980E+01/ion) - - kinetic (planewave) : 0.1488347406E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445982375E+03 ( -0.30125E+01/electron) - V_nl (planewave) : -0.4150367976E+01 ( -0.86466E-01/electron) - V_Coul (planewave) : 0.9052193840E+02 ( 0.18859E+01/electron) - V_xc. (planewave) : -0.6815700713E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491543959E+00 - - orbital energies: - 0.6073097E+00 ( 16.526eV) - 0.5940761E+00 ( 16.166eV) - 0.5826787E+00 ( 15.856eV) - 0.5538697E+00 ( 15.072eV) - 0.5471429E+00 ( 14.889eV) - 0.5285424E+00 ( 14.382eV) - 0.5218009E+00 ( 14.199eV) - 0.5145786E+00 ( 14.003eV) - 0.4890165E+00 ( 13.307eV) - 0.4829732E+00 ( 13.142eV) - 0.4635110E+00 ( 12.613eV) - 0.4614692E+00 ( 12.557eV) - 0.4560674E+00 ( 12.410eV) - 0.4411603E+00 ( 12.005eV) - 0.4345893E+00 ( 11.826eV) - 0.4308199E+00 ( 11.723eV) - 0.4054753E+00 ( 11.034eV) - 0.4045897E+00 ( 11.010eV) - 0.3875606E+00 ( 10.546eV) - 0.3517264E+00 ( 9.571eV) - 0.3414101E+00 ( 9.290eV) - 0.3350419E+00 ( 9.117eV) - 0.3300575E+00 ( 8.981eV) - 0.3090682E+00 ( 8.410eV) - 0.3016324E+00 ( 8.208eV) - 0.2978977E+00 ( 8.106eV) - 0.2834248E+00 ( 7.712eV) - 0.2714793E+00 ( 7.387eV) - 0.2519158E+00 ( 6.855eV) - 0.2329901E+00 ( 6.340eV) - 0.2110520E+00 ( 5.743eV) - 0.2009726E+00 ( 5.469eV) - 0.1745318E+00 ( 4.749eV) - 0.1713796E+00 ( 4.664eV) - 0.1689829E+00 ( 4.598eV) - 0.1293971E+00 ( 3.521eV) - -0.7413436E-01 ( -2.017eV) - -0.8145999E-01 ( -2.217eV) - -0.1378886E+00 ( -3.752eV) - -0.1469858E+00 ( -4.000eV) - -0.1586929E+00 ( -4.318eV) - -0.1837862E+00 ( -5.001eV) - -0.1855245E+00 ( -5.048eV) - -0.2343182E+00 ( -6.376eV) - -0.2509763E+00 ( -6.829eV) - -0.2868758E+00 ( -7.806eV) - -0.2995270E+00 ( -8.151eV) - -0.4044890E+00 ( -11.007eV) - - Total PSPW energy : -0.2089199121E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308567E+01 - main loop : 0.751871E+01 - epilogue : 0.399690E-01 - total : 0.106443E+02 - cputime/step: 0.153443E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.635834E-01 0.129762E-02 - dot products : 0.132590E+01 0.270592E-01 - geodesic : 0.136223E+01 0.278006E-01 - ffm_dgemm : 0.269508E+00 0.550016E-02 - fmf_dgemm : 0.105250E+01 0.214796E-01 - m_diagonalize : 0.254927E-01 0.520259E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173885E+00 0.354868E-02 - local pseudopotentials : 0.958920E-03 0.195698E-04 - non-local pseudopotentials : 0.169355E+01 0.345623E-01 - hartree potentials : 0.646615E-02 0.131962E-03 - ion-ion interaction : 0.885861E+00 0.180788E-01 - structure factors : 0.614641E-01 0.125437E-02 - phase factors : 0.600815E-04 0.122615E-05 - masking and packing : 0.268307E+00 0.547565E-02 - queue fft : 0.234093E+01 0.477742E-01 - queue fft (serial) : 0.125985E+01 0.257112E-01 - queue fft (message passing): 0.896669E+00 0.182994E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:35:39 2011 <<< -warning: line search wanted E= -208.915517 found E= -208.907043 Flipped sign to alpha=-0.01 - - -------- - Step 189 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14329277 5.14767025 3.38934386 - 2 Si 14.0000 3.98133076 6.25146154 6.97822958 - 3 Si 14.0000 1.04604616 10.10131467 4.23263298 - 4 Si 14.0000 4.07857737 1.29781712 6.13494045 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69288220 8.25766460 8.84348512 - 7 Mg 12.0000 4.43174133 3.14146718 1.52408832 - 8 O 8.0000 0.44031812 8.51897911 1.80265845 - 9 O 8.0000 4.68430540 2.88015268 8.56491499 - 10 O 8.0000 3.44378374 7.02926184 4.01041135 - 11 O 8.0000 1.68083979 4.36986995 6.35716208 - 12 O 8.0000 1.57036626 4.62890043 0.57629723 - 13 O 8.0000 3.55425727 6.77023136 9.79127621 - 14 O 8.0000 1.74235981 1.48433976 2.50536587 - 15 O 8.0000 3.38226372 9.91479203 7.86220756 - 16 O 8.0000 4.39930043 10.79209128 3.80326840 - 17 O 8.0000 0.72532310 0.60704051 6.56430503 - 18 O 8.0000 -0.00998090 7.70931206 5.77219713 - 19 O 8.0000 5.13460443 3.68981972 4.59537631 - 20 H 1.0000 4.72496348 7.45650619 2.46647841 - 21 H 1.0000 0.39966005 3.94262560 7.90109503 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:35:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561696 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:35:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200238E+03 -0.60089E-07 0.12666E-04 - 20 -0.2089200239E+03 -0.72882E-09 0.32972E-08 - 30 -0.2089200239E+03 -0.48622E-09 0.24406E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:35:49 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200239E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245487202E+02 ( 0.46781E+00/electron) - hartree energy : 0.4526025379E+02 ( 0.94292E+00/electron) - exc-corr energy : -0.5271097114E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015621791E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488409371E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445963195E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151745110E+01 ( -0.86495E-01/electron) - V_Coul (planewave) : 0.9052050759E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815850808E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491351072E+00 - - orbital energies: - 0.6073938E+00 ( 16.528eV) - 0.5941314E+00 ( 16.167eV) - 0.5827487E+00 ( 15.858eV) - 0.5539221E+00 ( 15.073eV) - 0.5471765E+00 ( 14.890eV) - 0.5285856E+00 ( 14.384eV) - 0.5219107E+00 ( 14.202eV) - 0.5146899E+00 ( 14.006eV) - 0.4890395E+00 ( 13.308eV) - 0.4830114E+00 ( 13.144eV) - 0.4635771E+00 ( 12.615eV) - 0.4615407E+00 ( 12.559eV) - 0.4561530E+00 ( 12.413eV) - 0.4411352E+00 ( 12.004eV) - 0.4346473E+00 ( 11.827eV) - 0.4308094E+00 ( 11.723eV) - 0.4054959E+00 ( 11.034eV) - 0.4046330E+00 ( 11.011eV) - 0.3875893E+00 ( 10.547eV) - 0.3517527E+00 ( 9.572eV) - 0.3414701E+00 ( 9.292eV) - 0.3350391E+00 ( 9.117eV) - 0.3300978E+00 ( 8.982eV) - 0.3091404E+00 ( 8.412eV) - 0.3016943E+00 ( 8.210eV) - 0.2979607E+00 ( 8.108eV) - 0.2834367E+00 ( 7.713eV) - 0.2714821E+00 ( 7.387eV) - 0.2519355E+00 ( 6.856eV) - 0.2330150E+00 ( 6.341eV) - 0.2111125E+00 ( 5.745eV) - 0.2009816E+00 ( 5.469eV) - 0.1745718E+00 ( 4.750eV) - 0.1714023E+00 ( 4.664eV) - 0.1690055E+00 ( 4.599eV) - 0.1293815E+00 ( 3.521eV) - -0.7408696E-01 ( -2.016eV) - -0.8135782E-01 ( -2.214eV) - -0.1378657E+00 ( -3.752eV) - -0.1469557E+00 ( -3.999eV) - -0.1586521E+00 ( -4.317eV) - -0.1837555E+00 ( -5.000eV) - -0.1854842E+00 ( -5.047eV) - -0.2342949E+00 ( -6.376eV) - -0.2509385E+00 ( -6.828eV) - -0.2868518E+00 ( -7.806eV) - -0.2995057E+00 ( -8.150eV) - -0.4044852E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200239E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00026 0.00377 0.00351 ) - 2 Si ( 0.00026 -0.00377 -0.00351 ) - 3 Si ( 0.00285 -0.00180 -0.00563 ) - 4 Si ( -0.00285 0.00180 0.00563 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00091 0.00311 -0.00185 ) - 7 Mg ( 0.00091 -0.00311 0.00185 ) - 8 O ( 0.01302 0.00571 -0.01039 ) - 9 O ( -0.01302 -0.00571 0.01039 ) - 10 O ( -0.00007 0.01049 0.02680 ) - 11 O ( 0.00007 -0.01049 -0.02680 ) - 12 O ( -0.01314 -0.00258 0.02147 ) - 13 O ( 0.01314 0.00258 -0.02147 ) - 14 O ( -0.01224 -0.00503 0.00195 ) - 15 O ( 0.01224 0.00503 -0.00195 ) - 16 O ( -0.01098 0.00898 0.01804 ) - 17 O ( 0.01098 -0.00898 -0.01804 ) - 18 O ( 0.00099 -0.00129 0.00727 ) - 19 O ( -0.00099 0.00129 -0.00727 ) - 20 H ( 0.00346 0.00075 -0.00025 ) - 21 H ( -0.00346 -0.00075 0.00025 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.726076E-01 - |F|/nion = 0.345751E-02 - max|Fatom|= 0.287804E-01 ( 1.480eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03421 0.01722 -0.01417 ) - ( 0.02674 0.03025 -0.00549 ) - ( -0.01632 -0.00351 0.00438 ) - =================================================== - |S| = 0.60209E-01 - pressure = 0.229E-01 au - = 0.675E+01 Mbar - = 0.675E+03 GPa - = 0.666E+07 atm - - - dE/da = 0.03129 - dE/db = 0.02984 - dE/dc = 0.00592 - dE/dalpha = 0.06177 - dE/dbeta = 0.13233 - dE/dgamma = -0.19375 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307820E+01 - main loop : 0.120205E+02 - epilogue : 0.400341E-01 - total : 0.151387E+02 - cputime/step: 0.250427E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.908039E-01 0.189175E-02 - dot products : 0.151391E+01 0.315397E-01 - geodesic : 0.135630E+01 0.282562E-01 - ffm_dgemm : 0.269113E+00 0.560652E-02 - fmf_dgemm : 0.104955E+01 0.218656E-01 - m_diagonalize : 0.253670E-01 0.528480E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170310E+00 0.354813E-02 - local pseudopotentials : 0.515723E-02 0.107442E-03 - non-local pseudopotentials : 0.197631E+01 0.411732E-01 - hartree potentials : 0.650597E-02 0.135541E-03 - ion-ion interaction : 0.182913E+01 0.381069E-01 - structure factors : 0.774229E-01 0.161298E-02 - phase factors : 0.479221E-04 0.998378E-06 - masking and packing : 0.279673E+00 0.582651E-02 - queue fft : 0.229284E+01 0.477676E-01 - queue fft (serial) : 0.123434E+01 0.257154E-01 - queue fft (message passing): 0.877810E+00 0.182877E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:35:54 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 189 -208.92002394 -4.6D-03 0.26282 0.08164 0.00005 0.00025 13514.3 - ok ok - - Forcing step in negative mode 1 eval=-1.7D+03 grad=-6.7D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-7.8D+00 grad= 3.1D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.5D+00 grad= 2.8D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.4D-01 grad=-1.3D-02 step= 2.5D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:35:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99951657743377 48.00000000000000 4.8342256622646573E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.623 -0.317 0.630 > - a2=< -0.257 11.233 0.113 > - a3=< -1.243 0.459 9.591 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.029 0.560 -0.023 > - b3=< -0.062 -0.008 0.647 > - lattice: a= 6.661 b= 11.237 c= 9.682 - alpha= 86.543 beta= 92.080 gamma= 93.974 - omega= 721.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1654 waves 1654 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62595640 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:35:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088671508E+03 -0.13108E-03 0.26481E-01 - 20 -0.2088673802E+03 -0.15916E-05 0.75415E-05 - 30 -0.2088673833E+03 -0.30653E-07 0.61267E-07 - 40 -0.2088673834E+03 -0.59003E-09 0.14428E-08 - 50 -0.2088673834E+03 -0.39958E-09 0.17063E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:36:11 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088673834E+03 ( -0.99461E+01/ion) - total orbital energy: 0.2271810331E+02 ( 0.47329E+00/electron) - hartree energy : 0.4516757438E+02 ( 0.94099E+00/electron) - exc-corr energy : -0.5276982594E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2018821494E+03 ( -0.96134E+01/ion) - - kinetic (planewave) : 0.1490676034E+03 ( 0.31056E+01/electron) - V_local (planewave) : -0.1443053499E+03 ( -0.30064E+01/electron) - V_nl (planewave) : -0.4145235990E+01 ( -0.86359E-01/electron) - V_Coul (planewave) : 0.9033514876E+02 ( 0.18820E+01/electron) - V_xc. (planewave) : -0.6823406298E+02 ( -0.14215E+01/electron) - Virial Coefficient : -0.8475986546E+00 - - orbital energies: - 0.6130236E+00 ( 16.681eV) - 0.5970466E+00 ( 16.247eV) - 0.5868367E+00 ( 15.969eV) - 0.5572972E+00 ( 15.165eV) - 0.5495643E+00 ( 14.955eV) - 0.5313517E+00 ( 14.459eV) - 0.5284599E+00 ( 14.380eV) - 0.5208263E+00 ( 14.173eV) - 0.4936506E+00 ( 13.433eV) - 0.4872859E+00 ( 13.260eV) - 0.4679794E+00 ( 12.734eV) - 0.4661275E+00 ( 12.684eV) - 0.4616756E+00 ( 12.563eV) - 0.4414127E+00 ( 12.012eV) - 0.4383507E+00 ( 11.928eV) - 0.4316084E+00 ( 11.745eV) - 0.4079050E+00 ( 11.100eV) - 0.4076567E+00 ( 11.093eV) - 0.3897282E+00 ( 10.605eV) - 0.3544634E+00 ( 9.646eV) - 0.3449703E+00 ( 9.387eV) - 0.3360378E+00 ( 9.144eV) - 0.3326476E+00 ( 9.052eV) - 0.3143999E+00 ( 8.555eV) - 0.3060768E+00 ( 8.329eV) - 0.3013174E+00 ( 8.199eV) - 0.2846029E+00 ( 7.745eV) - 0.2723731E+00 ( 7.412eV) - 0.2536089E+00 ( 6.901eV) - 0.2354947E+00 ( 6.408eV) - 0.2144885E+00 ( 5.837eV) - 0.2018404E+00 ( 5.492eV) - 0.1773145E+00 ( 4.825eV) - 0.1725040E+00 ( 4.694eV) - 0.1708151E+00 ( 4.648eV) - 0.1290196E+00 ( 3.511eV) - -0.7178285E-01 ( -1.953eV) - -0.7656383E-01 ( -2.083eV) - -0.1361091E+00 ( -3.704eV) - -0.1450150E+00 ( -3.946eV) - -0.1564833E+00 ( -4.258eV) - -0.1821109E+00 ( -4.956eV) - -0.1829540E+00 ( -4.978eV) - -0.2329213E+00 ( -6.338eV) - -0.2485700E+00 ( -6.764eV) - -0.2852963E+00 ( -7.763eV) - -0.2987904E+00 ( -8.131eV) - -0.4041134E+00 ( -10.997eV) - - Total PSPW energy : -0.2088673834E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308053E+01 - main loop : 0.141945E+02 - epilogue : 0.399821E-01 - total : 0.173150E+02 - cputime/step: 0.149416E+00 ( 95 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.118277E+00 0.124502E-02 - dot products : 0.253957E+01 0.267323E-01 - geodesic : 0.268869E+01 0.283020E-01 - ffm_dgemm : 0.524079E+00 0.551662E-02 - fmf_dgemm : 0.208622E+01 0.219603E-01 - m_diagonalize : 0.492043E-01 0.517941E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.337087E+00 0.354829E-02 - local pseudopotentials : 0.643015E-03 0.676858E-05 - non-local pseudopotentials : 0.320379E+01 0.337241E-01 - hartree potentials : 0.122495E-01 0.128942E-03 - ion-ion interaction : 0.147603E+01 0.155371E-01 - structure factors : 0.107753E+00 0.113425E-02 - phase factors : 0.500679E-04 0.527031E-06 - masking and packing : 0.503652E+00 0.530160E-02 - queue fft : 0.448003E+01 0.471582E-01 - queue fft (serial) : 0.243328E+01 0.256134E-01 - queue fft (message passing): 0.172059E+01 0.181115E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:36:11 2011 <<< - Line search: - step= 0.90 grad=-5.4D-03 hess= 7.1D-02 energy= -208.867383 mode=bracket - new step= 0.04 predicted energy= -208.920128 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:36:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.589 beta= 92.178 gamma= 93.734 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563129 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:36:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089067526E+03 -0.13177E-03 0.24112E-01 - 20 -0.2089069805E+03 -0.16133E-05 0.75654E-05 - 30 -0.2089069837E+03 -0.31344E-07 0.65633E-07 - 40 -0.2089069837E+03 -0.62794E-09 0.15513E-08 - 50 -0.2089069837E+03 -0.42529E-09 0.16911E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:36:29 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089069837E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246808841E+02 ( 0.46809E+00/electron) - hartree energy : 0.4524641998E+02 ( 0.94263E+00/electron) - exc-corr energy : -0.5271128427E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015761734E+03 ( -0.95989E+01/ion) - - kinetic (planewave) : 0.1488218148E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445526587E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4135102194E+01 ( -0.86148E-01/electron) - V_Coul (planewave) : 0.9049283996E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815880551E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490269156E+00 - - orbital energies: - 0.6078516E+00 ( 16.541eV) - 0.5942421E+00 ( 16.170eV) - 0.5827454E+00 ( 15.857eV) - 0.5539966E+00 ( 15.075eV) - 0.5472312E+00 ( 14.891eV) - 0.5290415E+00 ( 14.396eV) - 0.5222371E+00 ( 14.211eV) - 0.5150934E+00 ( 14.017eV) - 0.4893697E+00 ( 13.317eV) - 0.4835444E+00 ( 13.158eV) - 0.4637163E+00 ( 12.618eV) - 0.4618785E+00 ( 12.568eV) - 0.4563949E+00 ( 12.419eV) - 0.4411931E+00 ( 12.006eV) - 0.4349618E+00 ( 11.836eV) - 0.4308739E+00 ( 11.725eV) - 0.4055974E+00 ( 11.037eV) - 0.4047056E+00 ( 11.013eV) - 0.3877051E+00 ( 10.550eV) - 0.3518698E+00 ( 9.575eV) - 0.3415827E+00 ( 9.295eV) - 0.3352203E+00 ( 9.122eV) - 0.3301783E+00 ( 8.985eV) - 0.3094291E+00 ( 8.420eV) - 0.3019222E+00 ( 8.216eV) - 0.2982022E+00 ( 8.115eV) - 0.2835522E+00 ( 7.716eV) - 0.2716315E+00 ( 7.392eV) - 0.2520078E+00 ( 6.858eV) - 0.2331628E+00 ( 6.345eV) - 0.2111995E+00 ( 5.747eV) - 0.2010647E+00 ( 5.471eV) - 0.1748647E+00 ( 4.758eV) - 0.1713731E+00 ( 4.663eV) - 0.1691527E+00 ( 4.603eV) - 0.1294134E+00 ( 3.522eV) - -0.7418852E-01 ( -2.019eV) - -0.8132314E-01 ( -2.213eV) - -0.1379358E+00 ( -3.753eV) - -0.1469704E+00 ( -3.999eV) - -0.1586664E+00 ( -4.318eV) - -0.1836998E+00 ( -4.999eV) - -0.1854251E+00 ( -5.046eV) - -0.2343449E+00 ( -6.377eV) - -0.2508299E+00 ( -6.825eV) - -0.2868403E+00 ( -7.805eV) - -0.2994789E+00 ( -8.149eV) - -0.4044591E+00 ( -11.006eV) - - Total PSPW energy : -0.2089069837E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306692E+01 - main loop : 0.145390E+02 - epilogue : 0.401270E-01 - total : 0.176461E+02 - cputime/step: 0.151448E+00 ( 96 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.120438E+00 0.125456E-02 - dot products : 0.261280E+01 0.272167E-01 - geodesic : 0.279995E+01 0.291662E-01 - ffm_dgemm : 0.524995E+00 0.546870E-02 - fmf_dgemm : 0.210609E+01 0.219385E-01 - m_diagonalize : 0.490258E-01 0.510685E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340410E+00 0.354594E-02 - local pseudopotentials : 0.612020E-03 0.637521E-05 - non-local pseudopotentials : 0.333475E+01 0.347370E-01 - hartree potentials : 0.122719E-01 0.127832E-03 - ion-ion interaction : 0.147618E+01 0.153769E-01 - structure factors : 0.108212E+00 0.112721E-02 - phase factors : 0.510216E-04 0.531475E-06 - masking and packing : 0.510082E+00 0.531335E-02 - queue fft : 0.458487E+01 0.477590E-01 - queue fft (serial) : 0.248466E+01 0.258819E-01 - queue fft (message passing): 0.174670E+01 0.181948E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:36:29 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:36:29 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562054 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:36:32 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153836E+03 -0.30301E-06 0.38101E-04 - 20 -0.2089153841E+03 -0.35344E-08 0.14294E-07 - 30 -0.2089153841E+03 -0.97626E-09 0.50397E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:36:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153841E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245834567E+02 ( 0.46788E+00/electron) - hartree energy : 0.4525544804E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271064747E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015656809E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488322379E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445807303E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146011333E+01 ( -0.86375E-01/electron) - V_Coul (planewave) : 0.9051089609E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815804664E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491029498E+00 - - orbital energies: - 0.6076401E+00 ( 16.535eV) - 0.5942575E+00 ( 16.171eV) - 0.5826777E+00 ( 15.856eV) - 0.5540278E+00 ( 15.076eV) - 0.5473134E+00 ( 14.893eV) - 0.5289891E+00 ( 14.395eV) - 0.5221080E+00 ( 14.207eV) - 0.5146968E+00 ( 14.006eV) - 0.4889873E+00 ( 13.306eV) - 0.4829908E+00 ( 13.143eV) - 0.4636119E+00 ( 12.616eV) - 0.4615976E+00 ( 12.561eV) - 0.4560782E+00 ( 12.411eV) - 0.4410588E+00 ( 12.002eV) - 0.4346755E+00 ( 11.828eV) - 0.4307868E+00 ( 11.722eV) - 0.4055010E+00 ( 11.034eV) - 0.4046368E+00 ( 11.011eV) - 0.3876001E+00 ( 10.547eV) - 0.3516938E+00 ( 9.570eV) - 0.3415386E+00 ( 9.294eV) - 0.3350619E+00 ( 9.118eV) - 0.3301210E+00 ( 8.983eV) - 0.3092885E+00 ( 8.416eV) - 0.3018097E+00 ( 8.213eV) - 0.2981170E+00 ( 8.112eV) - 0.2834689E+00 ( 7.714eV) - 0.2715554E+00 ( 7.389eV) - 0.2519921E+00 ( 6.857eV) - 0.2329775E+00 ( 6.340eV) - 0.2111567E+00 ( 5.746eV) - 0.2010701E+00 ( 5.471eV) - 0.1746139E+00 ( 4.752eV) - 0.1713884E+00 ( 4.664eV) - 0.1690602E+00 ( 4.600eV) - 0.1293909E+00 ( 3.521eV) - -0.7414744E-01 ( -2.018eV) - -0.8139979E-01 ( -2.215eV) - -0.1379282E+00 ( -3.753eV) - -0.1469767E+00 ( -3.999eV) - -0.1586935E+00 ( -4.318eV) - -0.1837100E+00 ( -4.999eV) - -0.1854652E+00 ( -5.047eV) - -0.2343243E+00 ( -6.376eV) - -0.2509093E+00 ( -6.828eV) - -0.2868730E+00 ( -7.806eV) - -0.2994876E+00 ( -8.150eV) - -0.4044520E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153841E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307833E+01 - main loop : 0.801154E+01 - epilogue : 0.404990E-01 - total : 0.111304E+02 - cputime/step: 0.151161E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.675471E-01 0.127447E-02 - dot products : 0.143115E+01 0.270027E-01 - geodesic : 0.145880E+01 0.275246E-01 - ffm_dgemm : 0.293583E+00 0.553930E-02 - fmf_dgemm : 0.113153E+01 0.213496E-01 - m_diagonalize : 0.279303E-01 0.526986E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188281E+00 0.355247E-02 - local pseudopotentials : 0.957012E-03 0.180568E-04 - non-local pseudopotentials : 0.182461E+01 0.344266E-01 - hartree potentials : 0.710964E-02 0.134144E-03 - ion-ion interaction : 0.885759E+00 0.167124E-01 - structure factors : 0.639360E-01 0.120634E-02 - phase factors : 0.488758E-04 0.922185E-06 - masking and packing : 0.287521E+00 0.542493E-02 - queue fft : 0.249994E+01 0.471686E-01 - queue fft (serial) : 0.135809E+01 0.256244E-01 - queue fft (message passing): 0.945705E+00 0.178435E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:36:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:36:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.720 - alpha= 86.592 beta= 92.184 gamma= 93.721 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561338 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:36:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199711E+03 -0.21619E-06 0.20112E-04 - 20 -0.2089199715E+03 -0.22930E-08 0.10895E-07 - 30 -0.2089199715E+03 -0.98632E-09 0.20431E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:36:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199715E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245218279E+02 ( 0.46775E+00/electron) - hartree energy : 0.4526080067E+02 ( 0.94293E+00/electron) - exc-corr energy : -0.5271023289E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015586752E+03 ( -0.95980E+01/ion) - - kinetic (planewave) : 0.1488370496E+03 ( 0.31008E+01/electron) - V_local (planewave) : -0.1445980012E+03 ( -0.30125E+01/electron) - V_nl (planewave) : -0.4150912582E+01 ( -0.86477E-01/electron) - V_Coul (planewave) : 0.9052160134E+02 ( 0.18859E+01/electron) - V_xc. (planewave) : -0.6815755440E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491492350E+00 - - orbital energies: - 0.6073405E+00 ( 16.527eV) - 0.5940955E+00 ( 16.166eV) - 0.5827048E+00 ( 15.856eV) - 0.5538859E+00 ( 15.072eV) - 0.5471491E+00 ( 14.889eV) - 0.5285584E+00 ( 14.383eV) - 0.5218480E+00 ( 14.200eV) - 0.5146271E+00 ( 14.004eV) - 0.4890169E+00 ( 13.307eV) - 0.4829834E+00 ( 13.143eV) - 0.4635319E+00 ( 12.613eV) - 0.4614913E+00 ( 12.558eV) - 0.4561004E+00 ( 12.411eV) - 0.4411360E+00 ( 12.004eV) - 0.4346105E+00 ( 11.826eV) - 0.4308060E+00 ( 11.723eV) - 0.4054761E+00 ( 11.034eV) - 0.4046012E+00 ( 11.010eV) - 0.3875663E+00 ( 10.546eV) - 0.3517296E+00 ( 9.571eV) - 0.3414338E+00 ( 9.291eV) - 0.3350357E+00 ( 9.117eV) - 0.3300707E+00 ( 8.982eV) - 0.3090869E+00 ( 8.411eV) - 0.3016525E+00 ( 8.208eV) - 0.2979213E+00 ( 8.107eV) - 0.2834277E+00 ( 7.713eV) - 0.2714742E+00 ( 7.387eV) - 0.2519208E+00 ( 6.855eV) - 0.2329929E+00 ( 6.340eV) - 0.2110766E+00 ( 5.744eV) - 0.2009723E+00 ( 5.469eV) - 0.1745455E+00 ( 4.750eV) - 0.1713877E+00 ( 4.664eV) - 0.1689872E+00 ( 4.598eV) - 0.1293862E+00 ( 3.521eV) - -0.7411630E-01 ( -2.017eV) - -0.8141490E-01 ( -2.215eV) - -0.1378869E+00 ( -3.752eV) - -0.1469819E+00 ( -4.000eV) - -0.1586785E+00 ( -4.318eV) - -0.1837779E+00 ( -5.001eV) - -0.1855166E+00 ( -5.048eV) - -0.2343131E+00 ( -6.376eV) - -0.2509690E+00 ( -6.829eV) - -0.2868740E+00 ( -7.806eV) - -0.2995174E+00 ( -8.150eV) - -0.4044933E+00 ( -11.007eV) - - Total PSPW energy : -0.2089199715E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306716E+01 - main loop : 0.761859E+01 - epilogue : 0.399520E-01 - total : 0.107257E+02 - cputime/step: 0.152372E+00 ( 50 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.648637E-01 0.129727E-02 - dot products : 0.132577E+01 0.265153E-01 - geodesic : 0.134898E+01 0.269795E-01 - ffm_dgemm : 0.282727E+00 0.565454E-02 - fmf_dgemm : 0.109674E+01 0.219348E-01 - m_diagonalize : 0.269899E-01 0.539799E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177459E+00 0.354918E-02 - local pseudopotentials : 0.923157E-03 0.184631E-04 - non-local pseudopotentials : 0.172370E+01 0.344741E-01 - hartree potentials : 0.668168E-02 0.133634E-03 - ion-ion interaction : 0.886367E+00 0.177273E-01 - structure factors : 0.619180E-01 0.123836E-02 - phase factors : 0.479221E-04 0.958443E-06 - masking and packing : 0.272943E+00 0.545887E-02 - queue fft : 0.238775E+01 0.477550E-01 - queue fft (serial) : 0.128457E+01 0.256913E-01 - queue fft (message passing): 0.914690E+00 0.182938E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:36:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:36:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99996089497022 48.00000000000001 3.9105029777886102E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562054 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:36:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153862E+03 -0.17992E-06 0.19211E-04 - 20 -0.2089153865E+03 -0.17212E-08 0.79155E-08 - 30 -0.2089153865E+03 -0.74064E-09 0.14986E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:37:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153865E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245839386E+02 ( 0.46788E+00/electron) - hartree energy : 0.4525524849E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271064472E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015659317E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488322321E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445802772E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146013424E+01 ( -0.86375E-01/electron) - V_Coul (planewave) : 0.9051049699E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815804460E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491026202E+00 - - orbital energies: - 0.6076335E+00 ( 16.535eV) - 0.5942580E+00 ( 16.171eV) - 0.5826789E+00 ( 15.856eV) - 0.5540289E+00 ( 15.076eV) - 0.5473168E+00 ( 14.893eV) - 0.5289922E+00 ( 14.395eV) - 0.5221105E+00 ( 14.207eV) - 0.5146974E+00 ( 14.006eV) - 0.4889880E+00 ( 13.306eV) - 0.4829937E+00 ( 13.143eV) - 0.4636089E+00 ( 12.616eV) - 0.4615989E+00 ( 12.561eV) - 0.4560808E+00 ( 12.411eV) - 0.4410617E+00 ( 12.002eV) - 0.4346749E+00 ( 11.828eV) - 0.4307899E+00 ( 11.722eV) - 0.4054978E+00 ( 11.034eV) - 0.4046385E+00 ( 11.011eV) - 0.3876001E+00 ( 10.547eV) - 0.3516936E+00 ( 9.570eV) - 0.3415383E+00 ( 9.294eV) - 0.3350634E+00 ( 9.118eV) - 0.3301244E+00 ( 8.983eV) - 0.3092873E+00 ( 8.416eV) - 0.3018076E+00 ( 8.213eV) - 0.2981160E+00 ( 8.112eV) - 0.2834696E+00 ( 7.714eV) - 0.2715555E+00 ( 7.389eV) - 0.2519935E+00 ( 6.857eV) - 0.2329769E+00 ( 6.340eV) - 0.2111580E+00 ( 5.746eV) - 0.2010696E+00 ( 5.471eV) - 0.1746141E+00 ( 4.752eV) - 0.1713885E+00 ( 4.664eV) - 0.1690601E+00 ( 4.600eV) - 0.1293931E+00 ( 3.521eV) - -0.7414773E-01 ( -2.018eV) - -0.8139691E-01 ( -2.215eV) - -0.1379280E+00 ( -3.753eV) - -0.1469794E+00 ( -4.000eV) - -0.1586920E+00 ( -4.318eV) - -0.1837084E+00 ( -4.999eV) - -0.1854652E+00 ( -5.047eV) - -0.2343224E+00 ( -6.376eV) - -0.2509089E+00 ( -6.828eV) - -0.2868736E+00 ( -7.806eV) - -0.2994876E+00 ( -8.150eV) - -0.4044517E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153865E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307918E+01 - main loop : 0.764871E+01 - epilogue : 0.402420E-01 - total : 0.107681E+02 - cputime/step: 0.149975E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.649996E-01 0.127450E-02 - dot products : 0.133138E+01 0.261055E-01 - geodesic : 0.130011E+01 0.254923E-01 - ffm_dgemm : 0.281029E+00 0.551037E-02 - fmf_dgemm : 0.108206E+01 0.212170E-01 - m_diagonalize : 0.269697E-01 0.528817E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.181020E+00 0.354941E-02 - local pseudopotentials : 0.681162E-03 0.133561E-04 - non-local pseudopotentials : 0.176475E+01 0.346030E-01 - hartree potentials : 0.680351E-02 0.133402E-03 - ion-ion interaction : 0.885732E+00 0.173673E-01 - structure factors : 0.629299E-01 0.123392E-02 - phase factors : 0.500679E-04 0.981724E-06 - masking and packing : 0.277201E+00 0.543531E-02 - queue fft : 0.240549E+01 0.471665E-01 - queue fft (serial) : 0.130771E+01 0.256413E-01 - queue fft (message passing): 0.908844E+00 0.178205E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:37:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:37:02 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562054 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:37:02 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153912E+03 -0.14035E-08 0.35168E-06 - 20 -0.2089153912E+03 -0.84086E-09 0.49167E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:37:06 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153912E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245848776E+02 ( 0.46789E+00/electron) - hartree energy : 0.4525484648E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5271063791E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015664331E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488322206E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445793647E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146022533E+01 ( -0.86375E-01/electron) - V_Coul (planewave) : 0.9050969295E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815803851E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491019775E+00 - - orbital energies: - 0.6076228E+00 ( 16.534eV) - 0.5942585E+00 ( 16.171eV) - 0.5826813E+00 ( 15.856eV) - 0.5540323E+00 ( 15.076eV) - 0.5473232E+00 ( 14.894eV) - 0.5289977E+00 ( 14.395eV) - 0.5221152E+00 ( 14.208eV) - 0.5146977E+00 ( 14.006eV) - 0.4889897E+00 ( 13.306eV) - 0.4830000E+00 ( 13.143eV) - 0.4636025E+00 ( 12.615eV) - 0.4616018E+00 ( 12.561eV) - 0.4560850E+00 ( 12.411eV) - 0.4410675E+00 ( 12.002eV) - 0.4346742E+00 ( 11.828eV) - 0.4307966E+00 ( 11.723eV) - 0.4054912E+00 ( 11.034eV) - 0.4046411E+00 ( 11.011eV) - 0.3876000E+00 ( 10.547eV) - 0.3516924E+00 ( 9.570eV) - 0.3415388E+00 ( 9.294eV) - 0.3350665E+00 ( 9.118eV) - 0.3301312E+00 ( 8.983eV) - 0.3092850E+00 ( 8.416eV) - 0.3018042E+00 ( 8.213eV) - 0.2981128E+00 ( 8.112eV) - 0.2834707E+00 ( 7.714eV) - 0.2715556E+00 ( 7.389eV) - 0.2519970E+00 ( 6.857eV) - 0.2329751E+00 ( 6.340eV) - 0.2111604E+00 ( 5.746eV) - 0.2010672E+00 ( 5.471eV) - 0.1746143E+00 ( 4.752eV) - 0.1713895E+00 ( 4.664eV) - 0.1690608E+00 ( 4.600eV) - 0.1293975E+00 ( 3.521eV) - -0.7414724E-01 ( -2.018eV) - -0.8139256E-01 ( -2.215eV) - -0.1379282E+00 ( -3.753eV) - -0.1469846E+00 ( -4.000eV) - -0.1586891E+00 ( -4.318eV) - -0.1837045E+00 ( -4.999eV) - -0.1854659E+00 ( -5.047eV) - -0.2343171E+00 ( -6.376eV) - -0.2509087E+00 ( -6.828eV) - -0.2868766E+00 ( -7.806eV) - -0.2994878E+00 ( -8.150eV) - -0.4044510E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153912E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223493E+00 - main loop : 0.424354E+01 - epilogue : 0.402040E-01 - total : 0.450724E+01 - cputime/step: 0.157168E+00 ( 27 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.361133E-01 0.133753E-02 - dot products : 0.723808E+00 0.268077E-01 - geodesic : 0.685540E+00 0.253904E-01 - ffm_dgemm : 0.141200E+00 0.522962E-02 - fmf_dgemm : 0.540529E+00 0.200196E-01 - m_diagonalize : 0.133688E-01 0.495142E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.957384E-01 0.354587E-02 - local pseudopotentials : 0.612020E-03 0.226674E-04 - non-local pseudopotentials : 0.968985E+00 0.358883E-01 - hartree potentials : 0.357604E-02 0.132446E-03 - ion-ion interaction : 0.590590E+00 0.218737E-01 - structure factors : 0.390148E-01 0.144499E-02 - phase factors : 0.591278E-04 0.218992E-05 - masking and packing : 0.152602E+00 0.565192E-02 - queue fft : 0.127414E+01 0.471902E-01 - queue fft (serial) : 0.692599E+00 0.256518E-01 - queue fft (message passing): 0.481408E+00 0.178299E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:37:06 2011 <<< -warning: line search wanted E= -208.920128 found E= -208.906984 Giving up search, set alpha= 0.00 - - -------- - Step 190 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14328300 5.14771847 3.38932877 - 2 Si 14.0000 3.98133206 6.25128728 6.97806693 - 3 Si 14.0000 1.04605130 10.10125046 4.23251705 - 4 Si 14.0000 4.07856376 1.29775529 6.13487865 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69294090 8.25757177 8.84329260 - 7 Mg 12.0000 4.43167416 3.14143398 1.52410310 - 8 O 8.0000 0.44030460 8.51894888 1.80255233 - 9 O 8.0000 4.68431046 2.88005687 8.56484337 - 10 O 8.0000 3.44390381 7.02929629 4.01033945 - 11 O 8.0000 1.68071125 4.36970946 6.35705625 - 12 O 8.0000 1.57036324 4.62895294 0.57641926 - 13 O 8.0000 3.55425182 6.77005281 9.79097643 - 14 O 8.0000 1.74229833 1.48435114 2.50536385 - 15 O 8.0000 3.38231673 9.91465461 7.86203184 - 16 O 8.0000 4.39907056 10.79200798 3.80322901 - 17 O 8.0000 0.72554450 0.60699777 6.56416668 - 18 O 8.0000 -0.00999102 7.70918844 5.77209636 - 19 O 8.0000 5.13460608 3.68981731 4.59529933 - 20 H 1.0000 4.72492455 7.45635143 2.46639891 - 21 H 1.0000 0.39969051 3.94265432 7.90099679 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.725 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:37:06 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.725 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561875 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:37:09 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153522E+03 -0.37024E-08 0.99639E-06 - 20 -0.2089153522E+03 -0.99998E-09 0.78552E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:37:14 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153522E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245699656E+02 ( 0.46785E+00/electron) - hartree energy : 0.4525570973E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5271027750E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015639303E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488302795E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445815471E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145586503E+01 ( -0.86366E-01/electron) - V_Coul (planewave) : 0.9051141946E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815756874E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491100289E+00 - - orbital energies: - 0.6076127E+00 ( 16.534eV) - 0.5942397E+00 ( 16.170eV) - 0.5826558E+00 ( 15.855eV) - 0.5540091E+00 ( 15.075eV) - 0.5473000E+00 ( 14.893eV) - 0.5289761E+00 ( 14.394eV) - 0.5220771E+00 ( 14.207eV) - 0.5146658E+00 ( 14.005eV) - 0.4889758E+00 ( 13.306eV) - 0.4829763E+00 ( 13.143eV) - 0.4635895E+00 ( 12.615eV) - 0.4615729E+00 ( 12.560eV) - 0.4560525E+00 ( 12.410eV) - 0.4410587E+00 ( 12.002eV) - 0.4346569E+00 ( 11.828eV) - 0.4307847E+00 ( 11.722eV) - 0.4054911E+00 ( 11.034eV) - 0.4046216E+00 ( 11.010eV) - 0.3875884E+00 ( 10.547eV) - 0.3516825E+00 ( 9.570eV) - 0.3415201E+00 ( 9.293eV) - 0.3350601E+00 ( 9.118eV) - 0.3301073E+00 ( 8.983eV) - 0.3092618E+00 ( 8.416eV) - 0.3017882E+00 ( 8.212eV) - 0.2980979E+00 ( 8.112eV) - 0.2834643E+00 ( 7.714eV) - 0.2715516E+00 ( 7.389eV) - 0.2519844E+00 ( 6.857eV) - 0.2329666E+00 ( 6.339eV) - 0.2111385E+00 ( 5.745eV) - 0.2010660E+00 ( 5.471eV) - 0.1746005E+00 ( 4.751eV) - 0.1713807E+00 ( 4.664eV) - 0.1690505E+00 ( 4.600eV) - 0.1293930E+00 ( 3.521eV) - -0.7416252E-01 ( -2.018eV) - -0.8142740E-01 ( -2.216eV) - -0.1379388E+00 ( -3.754eV) - -0.1469899E+00 ( -4.000eV) - -0.1587067E+00 ( -4.319eV) - -0.1837217E+00 ( -4.999eV) - -0.1854812E+00 ( -5.047eV) - -0.2343344E+00 ( -6.377eV) - -0.2509245E+00 ( -6.828eV) - -0.2868835E+00 ( -7.807eV) - -0.2994936E+00 ( -8.150eV) - -0.4044563E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153522E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00142 0.00318 0.00346 ) - 2 Si ( 0.00142 -0.00318 -0.00346 ) - 3 Si ( 0.00335 -0.00162 -0.00556 ) - 4 Si ( -0.00335 0.00162 0.00556 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00097 0.00308 -0.00184 ) - 7 Mg ( 0.00097 -0.00308 0.00184 ) - 8 O ( 0.01424 0.00641 -0.01026 ) - 9 O ( -0.01424 -0.00641 0.01026 ) - 10 O ( 0.00688 0.01395 0.02765 ) - 11 O ( -0.00688 -0.01395 -0.02765 ) - 12 O ( -0.00737 0.00025 0.02224 ) - 13 O ( 0.00737 -0.00025 -0.02224 ) - 14 O ( -0.01069 -0.00413 0.00216 ) - 15 O ( 0.01069 0.00413 -0.00216 ) - 16 O ( -0.01495 0.00671 0.01760 ) - 17 O ( 0.01495 -0.00671 -0.01760 ) - 18 O ( -0.00424 -0.00384 0.00664 ) - 19 O ( 0.00424 0.00384 -0.00664 ) - 20 H ( 0.00337 0.00072 -0.00019 ) - 21 H ( -0.00337 -0.00072 0.00019 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.747047E-01 - |F|/nion = 0.355736E-02 - max|Fatom|= 0.317228E-01 ( 1.631eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03638 0.01797 -0.01415 ) - ( 0.02791 0.03023 -0.00548 ) - ( -0.01616 -0.00341 0.00390 ) - =================================================== - |S| = 0.62108E-01 - pressure = 0.235E-01 au - = 0.691E+01 Mbar - = 0.691E+03 GPa - = 0.682E+07 atm - - - dE/da = 0.03341 - dE/db = 0.02980 - dE/dc = 0.00545 - dE/dalpha = 0.06153 - dE/dbeta = 0.13274 - dE/dgamma = -0.20227 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.317049E+01 - main loop : 0.931173E+01 - epilogue : 0.401011E-01 - total : 0.125223E+02 - cputime/step: 0.310391E+00 ( 30 evalulations, 13 linesearches) - - -Time spent doing total step - FFTs : 0.674219E-01 0.224740E-02 - dot products : 0.102857E+01 0.342856E-01 - geodesic : 0.831926E+00 0.277309E-01 - ffm_dgemm : 0.165768E+00 0.552560E-02 - fmf_dgemm : 0.633921E+00 0.211307E-01 - m_diagonalize : 0.163620E-01 0.545398E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.106572E+00 0.355241E-02 - local pseudopotentials : 0.552797E-02 0.184266E-03 - non-local pseudopotentials : 0.136792E+01 0.455973E-01 - hartree potentials : 0.408196E-02 0.136065E-03 - ion-ion interaction : 0.153541E+01 0.511802E-01 - structure factors : 0.573621E-01 0.191207E-02 - phase factors : 0.498295E-04 0.166098E-05 - masking and packing : 0.184371E+00 0.614568E-02 - queue fft : 0.142650E+01 0.475499E-01 - queue fft (serial) : 0.781932E+00 0.260644E-01 - queue fft (message passing): 0.533555E+00 0.177852E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:37:19 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 190 -208.91535220 4.7D-03 0.26376 0.08348 0.00003 0.00018 13598.9 - ok ok - - Forcing step in negative mode 1 eval=-3.1D+03 grad= 2.0D-01 step=-9.0D-03 - Forcing step in negative mode 2 eval=-8.5D+00 grad= 3.6D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.5D+00 grad= 3.0D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.4D-01 grad=-1.4D-02 step= 2.6D-02 - Restricting overall step due to uphill motion. alpha= 0.50 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:37:19 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99986882524534 48.00000000000000 1.3117475465662665E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.301 0.630 > - a2=< -0.245 11.240 0.112 > - a3=< -1.261 0.456 9.618 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.667 b= 11.243 c= 9.711 - alpha= 86.582 beta= 92.163 gamma= 93.778 - omega= 724.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62570319 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:37:22 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089015071E+03 -0.38330E-04 0.80449E-02 - 20 -0.2089015747E+03 -0.48687E-06 0.20918E-05 - 30 -0.2089015756E+03 -0.95253E-08 0.20342E-07 - 40 -0.2089015756E+03 -0.90984E-09 0.35609E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:37:34 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089015756E+03 ( -0.99477E+01/ion) - total orbital energy: 0.2250536015E+02 ( 0.46886E+00/electron) - hartree energy : 0.4524319848E+02 ( 0.94257E+00/electron) - exc-corr energy : -0.5272311661E+02 ( -0.10984E+01/electron) - ion-ion energy : -0.2016145996E+03 ( -0.96007E+01/ion) - - kinetic (planewave) : 0.1488777155E+03 ( 0.31016E+01/electron) - V_local (planewave) : -0.1445400018E+03 ( -0.30113E+01/electron) - V_nl (planewave) : -0.4144771563E+01 ( -0.86349E-01/electron) - V_Coul (planewave) : 0.9048639695E+02 ( 0.18851E+01/electron) - V_xc. (planewave) : -0.6817397893E+02 ( -0.14203E+01/electron) - Virial Coefficient : -0.8488332517E+00 - - orbital energies: - 0.6092490E+00 ( 16.579eV) - 0.5945624E+00 ( 16.179eV) - 0.5836249E+00 ( 15.881eV) - 0.5545697E+00 ( 15.091eV) - 0.5472967E+00 ( 14.893eV) - 0.5293492E+00 ( 14.404eV) - 0.5242764E+00 ( 14.266eV) - 0.5167194E+00 ( 14.061eV) - 0.4892415E+00 ( 13.313eV) - 0.4836891E+00 ( 13.162eV) - 0.4651307E+00 ( 12.657eV) - 0.4630209E+00 ( 12.600eV) - 0.4576140E+00 ( 12.452eV) - 0.4400089E+00 ( 11.973eV) - 0.4355937E+00 ( 11.853eV) - 0.4303759E+00 ( 11.711eV) - 0.4056421E+00 ( 11.038eV) - 0.4049827E+00 ( 11.020eV) - 0.3877868E+00 ( 10.552eV) - 0.3521661E+00 ( 9.583eV) - 0.3422998E+00 ( 9.315eV) - 0.3347142E+00 ( 9.108eV) - 0.3305103E+00 ( 8.994eV) - 0.3110968E+00 ( 8.465eV) - 0.3030094E+00 ( 8.245eV) - 0.2991701E+00 ( 8.141eV) - 0.2832755E+00 ( 7.708eV) - 0.2711917E+00 ( 7.380eV) - 0.2520369E+00 ( 6.858eV) - 0.2333424E+00 ( 6.350eV) - 0.2121492E+00 ( 5.773eV) - 0.2008979E+00 ( 5.467eV) - 0.1756860E+00 ( 4.781eV) - 0.1714081E+00 ( 4.664eV) - 0.1692047E+00 ( 4.604eV) - 0.1286148E+00 ( 3.500eV) - -0.7387142E-01 ( -2.010eV) - -0.7991935E-01 ( -2.175eV) - -0.1379029E+00 ( -3.753eV) - -0.1469288E+00 ( -3.998eV) - -0.1582422E+00 ( -4.306eV) - -0.1835523E+00 ( -4.995eV) - -0.1850378E+00 ( -5.035eV) - -0.2343296E+00 ( -6.376eV) - -0.2503726E+00 ( -6.813eV) - -0.2865136E+00 ( -7.796eV) - -0.2995729E+00 ( -8.152eV) - -0.4045846E+00 ( -11.009eV) - - Total PSPW energy : -0.2089015756E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.314516E+01 - main loop : 0.122493E+02 - epilogue : 0.405240E-01 - total : 0.154350E+02 - cputime/step: 0.149382E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.104887E+00 0.127911E-02 - dot products : 0.219159E+01 0.267267E-01 - geodesic : 0.224642E+01 0.273954E-01 - ffm_dgemm : 0.468002E+00 0.570734E-02 - fmf_dgemm : 0.181661E+01 0.221538E-01 - m_diagonalize : 0.435536E-01 0.531141E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.294467E+00 0.359106E-02 - local pseudopotentials : 0.612020E-03 0.746366E-05 - non-local pseudopotentials : 0.277457E+01 0.338362E-01 - hartree potentials : 0.104642E-01 0.127612E-03 - ion-ion interaction : 0.120669E+01 0.147157E-01 - structure factors : 0.906637E-01 0.110565E-02 - phase factors : 0.488758E-04 0.596046E-06 - masking and packing : 0.444052E+00 0.541526E-02 - queue fft : 0.395823E+01 0.482710E-01 - queue fft (serial) : 0.215581E+01 0.262904E-01 - queue fft (message passing): 0.152028E+01 0.185400E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:37:34 2011 <<< - Line search: - step= 0.50 grad=-5.3D-03 hess= 6.6D-02 energy= -208.901576 mode=bracket - new step= 0.04 predicted energy= -208.915459 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:37:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.181 gamma= 93.729 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562555 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:37:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110637E+03 -0.35610E-04 0.67859E-02 - 20 -0.2089111253E+03 -0.45191E-06 0.19290E-05 - 30 -0.2089111262E+03 -0.89858E-08 0.19577E-07 - 40 -0.2089111262E+03 -0.86384E-09 0.34027E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:37:50 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089111262E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246170142E+02 ( 0.46795E+00/electron) - hartree energy : 0.4525195730E+02 ( 0.94275E+00/electron) - exc-corr energy : -0.5271072171E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015682521E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488258720E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445693142E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4140667401E+01 ( -0.86264E-01/electron) - V_Coul (planewave) : 0.9050391461E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815810354E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490739472E+00 - - orbital energies: - 0.6079003E+00 ( 16.542eV) - 0.5942268E+00 ( 16.170eV) - 0.5827453E+00 ( 15.857eV) - 0.5539972E+00 ( 15.075eV) - 0.5472084E+00 ( 14.890eV) - 0.5290590E+00 ( 14.397eV) - 0.5222233E+00 ( 14.211eV) - 0.5149466E+00 ( 14.013eV) - 0.4890742E+00 ( 13.308eV) - 0.4829995E+00 ( 13.143eV) - 0.4636901E+00 ( 12.618eV) - 0.4617466E+00 ( 12.565eV) - 0.4561737E+00 ( 12.413eV) - 0.4410286E+00 ( 12.001eV) - 0.4348399E+00 ( 11.833eV) - 0.4308171E+00 ( 11.723eV) - 0.4054341E+00 ( 11.033eV) - 0.4046206E+00 ( 11.010eV) - 0.3876300E+00 ( 10.548eV) - 0.3517759E+00 ( 9.572eV) - 0.3415649E+00 ( 9.295eV) - 0.3351481E+00 ( 9.120eV) - 0.3301308E+00 ( 8.983eV) - 0.3093924E+00 ( 8.419eV) - 0.3018912E+00 ( 8.215eV) - 0.2981807E+00 ( 8.114eV) - 0.2835039E+00 ( 7.715eV) - 0.2715412E+00 ( 7.389eV) - 0.2519959E+00 ( 6.857eV) - 0.2330187E+00 ( 6.341eV) - 0.2111773E+00 ( 5.746eV) - 0.2010460E+00 ( 5.471eV) - 0.1748003E+00 ( 4.757eV) - 0.1713409E+00 ( 4.662eV) - 0.1690486E+00 ( 4.600eV) - 0.1293621E+00 ( 3.520eV) - -0.7418616E-01 ( -2.019eV) - -0.8133438E-01 ( -2.213eV) - -0.1379497E+00 ( -3.754eV) - -0.1470090E+00 ( -4.000eV) - -0.1586798E+00 ( -4.318eV) - -0.1837381E+00 ( -5.000eV) - -0.1854668E+00 ( -5.047eV) - -0.2343564E+00 ( -6.377eV) - -0.2508792E+00 ( -6.827eV) - -0.2868495E+00 ( -7.806eV) - -0.2995016E+00 ( -8.150eV) - -0.4044784E+00 ( -11.007eV) - - Total PSPW energy : -0.2089111262E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308679E+01 - main loop : 0.122841E+02 - epilogue : 0.400739E-01 - total : 0.154109E+02 - cputime/step: 0.149806E+00 ( 82 evalulations, 36 linesearches) - - -Time spent doing total step - FFTs : 0.103412E+00 0.126112E-02 - dot products : 0.222901E+01 0.271831E-01 - geodesic : 0.239137E+01 0.291630E-01 - ffm_dgemm : 0.460584E+00 0.561687E-02 - fmf_dgemm : 0.181701E+01 0.221586E-01 - m_diagonalize : 0.426781E-01 0.520465E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.293474E+00 0.357895E-02 - local pseudopotentials : 0.617027E-03 0.752472E-05 - non-local pseudopotentials : 0.279754E+01 0.341164E-01 - hartree potentials : 0.104151E-01 0.127013E-03 - ion-ion interaction : 0.118092E+01 0.144015E-01 - structure factors : 0.892916E-01 0.108892E-02 - phase factors : 0.519753E-04 0.633845E-06 - masking and packing : 0.439365E+00 0.535811E-02 - queue fft : 0.390190E+01 0.475841E-01 - queue fft (serial) : 0.210850E+01 0.257135E-01 - queue fft (message passing): 0.149033E+01 0.181747E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:37:50 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:37:50 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562045 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:37:53 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154048E+03 -0.26266E-06 0.35147E-04 - 20 -0.2089154053E+03 -0.27677E-08 0.12912E-07 - 30 -0.2089154053E+03 -0.80271E-09 0.42935E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:38:01 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089154053E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245790800E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525568090E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5271059359E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015650146E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488320155E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445814446E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146048780E+01 ( -0.86376E-01/electron) - V_Coul (planewave) : 0.9051136179E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815797584E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491056650E+00 - - orbital energies: - 0.6076425E+00 ( 16.535eV) - 0.5942510E+00 ( 16.171eV) - 0.5826752E+00 ( 15.856eV) - 0.5540227E+00 ( 15.076eV) - 0.5473043E+00 ( 14.893eV) - 0.5289814E+00 ( 14.394eV) - 0.5221175E+00 ( 14.208eV) - 0.5147051E+00 ( 14.006eV) - 0.4889704E+00 ( 13.306eV) - 0.4829802E+00 ( 13.143eV) - 0.4636181E+00 ( 12.616eV) - 0.4616007E+00 ( 12.561eV) - 0.4560787E+00 ( 12.411eV) - 0.4410355E+00 ( 12.001eV) - 0.4346723E+00 ( 11.828eV) - 0.4307723E+00 ( 11.722eV) - 0.4054937E+00 ( 11.034eV) - 0.4046296E+00 ( 11.011eV) - 0.3875923E+00 ( 10.547eV) - 0.3516879E+00 ( 9.570eV) - 0.3415362E+00 ( 9.294eV) - 0.3350454E+00 ( 9.117eV) - 0.3301151E+00 ( 8.983eV) - 0.3092993E+00 ( 8.417eV) - 0.3018114E+00 ( 8.213eV) - 0.2981201E+00 ( 8.112eV) - 0.2834607E+00 ( 7.713eV) - 0.2715437E+00 ( 7.389eV) - 0.2519865E+00 ( 6.857eV) - 0.2329722E+00 ( 6.340eV) - 0.2111590E+00 ( 5.746eV) - 0.2010621E+00 ( 5.471eV) - 0.1746159E+00 ( 4.752eV) - 0.1713843E+00 ( 4.664eV) - 0.1690527E+00 ( 4.600eV) - 0.1293755E+00 ( 3.521eV) - -0.7415310E-01 ( -2.018eV) - -0.8139502E-01 ( -2.215eV) - -0.1379366E+00 ( -3.753eV) - -0.1469859E+00 ( -4.000eV) - -0.1586963E+00 ( -4.318eV) - -0.1837147E+00 ( -4.999eV) - -0.1854697E+00 ( -5.047eV) - -0.2343314E+00 ( -6.377eV) - -0.2509115E+00 ( -6.828eV) - -0.2868742E+00 ( -7.806eV) - -0.2994932E+00 ( -8.150eV) - -0.4044562E+00 ( -11.006eV) - - Total PSPW energy : -0.2089154053E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306746E+01 - main loop : 0.791792E+01 - epilogue : 0.401151E-01 - total : 0.110255E+02 - cputime/step: 0.152268E+00 ( 52 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.663505E-01 0.127597E-02 - dot products : 0.141653E+01 0.272409E-01 - geodesic : 0.145655E+01 0.280106E-01 - ffm_dgemm : 0.292712E+00 0.562907E-02 - fmf_dgemm : 0.112319E+01 0.215999E-01 - m_diagonalize : 0.279884E-01 0.538239E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184347E+00 0.354513E-02 - local pseudopotentials : 0.612974E-03 0.117880E-04 - non-local pseudopotentials : 0.179672E+01 0.345524E-01 - hartree potentials : 0.694919E-02 0.133638E-03 - ion-ion interaction : 0.885540E+00 0.170296E-01 - structure factors : 0.634422E-01 0.122004E-02 - phase factors : 0.500679E-04 0.962844E-06 - masking and packing : 0.281909E+00 0.542133E-02 - queue fft : 0.245206E+01 0.471550E-01 - queue fft (serial) : 0.133335E+01 0.256414E-01 - queue fft (message passing): 0.925650E+00 0.178010E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:38:01 2011 <<< -warning: line search wanted E= -208.915459 found E= -208.911126 Backtracked to alpha= 0.01 - - -------- - Step 191 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14327527 5.14786503 3.38936819 - 2 Si 14.0000 3.98133445 6.25103782 6.97788016 - 3 Si 14.0000 1.04611177 10.10119517 4.23236344 - 4 Si 14.0000 4.07849795 1.29770768 6.13488490 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69301852 8.25742942 8.84309321 - 7 Mg 12.0000 4.43159119 3.14147343 1.52415514 - 8 O 8.0000 0.44034028 8.51894390 1.80236176 - 9 O 8.0000 4.68426943 2.87995895 8.56488659 - 10 O 8.0000 3.44420507 7.02948104 4.01026108 - 11 O 8.0000 1.68040464 4.36942181 6.35698727 - 12 O 8.0000 1.57041202 4.62912645 0.57667940 - 13 O 8.0000 3.55419769 6.76977640 9.79056895 - 14 O 8.0000 1.74216614 1.48441752 2.50541232 - 15 O 8.0000 3.38244357 9.91448533 7.86183603 - 16 O 8.0000 4.39868889 10.79197694 3.80321189 - 17 O 8.0000 0.72592082 0.60692591 6.56403646 - 18 O 8.0000 -0.01002471 7.70896238 5.77201804 - 19 O 8.0000 5.13463442 3.68994047 4.59523031 - 20 H 1.0000 4.72493408 7.45616261 2.46627268 - 21 H 1.0000 0.39967563 3.94274024 7.90097567 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:38:01 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562045 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:38:01 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154053E+03 -0.32185E-09 0.31306E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:38:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089154053E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245790816E+02 ( 0.46787E+00/electron) - hartree energy : 0.4525568106E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5271059361E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015650146E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488320155E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445814447E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146048931E+01 ( -0.86376E-01/electron) - V_Coul (planewave) : 0.9051136213E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815797587E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491056640E+00 - - orbital energies: - 0.6076425E+00 ( 16.535eV) - 0.5942510E+00 ( 16.171eV) - 0.5826752E+00 ( 15.856eV) - 0.5540227E+00 ( 15.076eV) - 0.5473043E+00 ( 14.893eV) - 0.5289815E+00 ( 14.394eV) - 0.5221175E+00 ( 14.208eV) - 0.5147051E+00 ( 14.006eV) - 0.4889704E+00 ( 13.306eV) - 0.4829802E+00 ( 13.143eV) - 0.4636181E+00 ( 12.616eV) - 0.4616007E+00 ( 12.561eV) - 0.4560787E+00 ( 12.411eV) - 0.4410355E+00 ( 12.001eV) - 0.4346723E+00 ( 11.828eV) - 0.4307723E+00 ( 11.722eV) - 0.4054937E+00 ( 11.034eV) - 0.4046296E+00 ( 11.011eV) - 0.3875923E+00 ( 10.547eV) - 0.3516879E+00 ( 9.570eV) - 0.3415362E+00 ( 9.294eV) - 0.3350454E+00 ( 9.117eV) - 0.3301151E+00 ( 8.983eV) - 0.3092993E+00 ( 8.417eV) - 0.3018114E+00 ( 8.213eV) - 0.2981201E+00 ( 8.112eV) - 0.2834607E+00 ( 7.713eV) - 0.2715437E+00 ( 7.389eV) - 0.2519865E+00 ( 6.857eV) - 0.2329722E+00 ( 6.340eV) - 0.2111591E+00 ( 5.746eV) - 0.2010621E+00 ( 5.471eV) - 0.1746159E+00 ( 4.752eV) - 0.1713843E+00 ( 4.664eV) - 0.1690527E+00 ( 4.600eV) - 0.1293755E+00 ( 3.521eV) - -0.7415311E-01 ( -2.018eV) - -0.8139500E-01 ( -2.215eV) - -0.1379366E+00 ( -3.753eV) - -0.1469859E+00 ( -4.000eV) - -0.1586963E+00 ( -4.318eV) - -0.1837147E+00 ( -4.999eV) - -0.1854697E+00 ( -5.047eV) - -0.2343314E+00 ( -6.377eV) - -0.2509115E+00 ( -6.828eV) - -0.2868742E+00 ( -7.806eV) - -0.2994932E+00 ( -8.150eV) - -0.4044562E+00 ( -11.006eV) - - Total PSPW energy : -0.2089154053E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00135 0.00324 0.00352 ) - 2 Si ( 0.00135 -0.00324 -0.00352 ) - 3 Si ( 0.00332 -0.00166 -0.00553 ) - 4 Si ( -0.00332 0.00166 0.00553 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00096 0.00312 -0.00187 ) - 7 Mg ( 0.00096 -0.00312 0.00187 ) - 8 O ( 0.01423 0.00646 -0.01018 ) - 9 O ( -0.01423 -0.00646 0.01018 ) - 10 O ( 0.00665 0.01371 0.02767 ) - 11 O ( -0.00665 -0.01371 -0.02767 ) - 12 O ( -0.00741 0.00008 0.02208 ) - 13 O ( 0.00741 -0.00008 -0.02208 ) - 14 O ( -0.01065 -0.00416 0.00211 ) - 15 O ( 0.01065 0.00416 -0.00211 ) - 16 O ( -0.01480 0.00676 0.01758 ) - 17 O ( 0.01480 -0.00676 -0.01758 ) - 18 O ( -0.00406 -0.00358 0.00658 ) - 19 O ( 0.00406 0.00358 -0.00658 ) - 20 H ( 0.00339 0.00073 -0.00022 ) - 21 H ( -0.00339 -0.00073 0.00022 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.743602E-01 - |F|/nion = 0.354096E-02 - max|Fatom|= 0.315864E-01 ( 1.624eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03634 0.01797 -0.01413 ) - ( 0.02791 0.03016 -0.00548 ) - ( -0.01615 -0.00341 0.00380 ) - =================================================== - |S| = 0.62041E-01 - pressure = 0.234E-01 au - = 0.690E+01 Mbar - = 0.690E+03 GPa - = 0.680E+07 atm - - - dE/da = 0.03338 - dE/db = 0.02974 - dE/dc = 0.00535 - dE/dalpha = 0.06145 - dE/dbeta = 0.13269 - dE/dgamma = -0.20223 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224329E+00 - main loop : 0.551049E+01 - epilogue : 0.396881E-01 - total : 0.577451E+01 - cputime/step: 0.137762E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.350900E-01 0.877249E-02 - dot products : 0.314628E+00 0.786571E-01 - geodesic : 0.438251E-01 0.109563E-01 - ffm_dgemm : 0.141540E-01 0.353849E-02 - fmf_dgemm : 0.411406E-01 0.102851E-01 - m_diagonalize : 0.238991E-02 0.597477E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141892E-01 0.354731E-02 - local pseudopotentials : 0.529718E-02 0.132430E-02 - non-local pseudopotentials : 0.508078E+00 0.127019E+00 - hartree potentials : 0.576258E-03 0.144064E-03 - ion-ion interaction : 0.123824E+01 0.309559E+00 - structure factors : 0.322714E-01 0.806785E-02 - phase factors : 0.579357E-04 0.144839E-04 - masking and packing : 0.491819E-01 0.122955E-01 - queue fft : 0.189312E+00 0.473281E-01 - queue fft (serial) : 0.103474E+00 0.258685E-01 - queue fft (message passing): 0.711231E-01 0.177808E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:38:06 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 191 -208.91540527 -5.3D-05 0.26414 0.08312 0.00003 0.00015 13646.6 - ok ok - - Forcing step in negative mode 1 eval=-8.5D+00 grad= 3.5D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.5D+00 grad= 2.9D-02 step=-9.0D-03 - Taking step in negative mode 3 eval=-5.4D-01 grad=-1.4D-02 step= 2.6D-02 - Restricting overall step due to uphill motion. alpha= 0.90 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:38:07 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99964239124797 48.00000000000000 3.5760875203294518E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.626 -0.313 0.630 > - a2=< -0.253 11.236 0.113 > - a3=< -1.250 0.457 9.607 > - reciprocal: b1=< 0.938 0.020 0.121 > - b2=< 0.029 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.663 b= 11.239 c= 9.699 - alpha= 86.560 beta= 92.109 gamma= 93.925 - omega= 722.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1656 waves 1656 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62581403 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:38:10 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088711828E+03 -0.11269E-03 0.22699E-01 - 20 -0.2088713833E+03 -0.13471E-05 0.63068E-05 - 30 -0.2088713859E+03 -0.23814E-07 0.56231E-07 - 40 -0.2088713859E+03 -0.57014E-09 0.98878E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:38:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088713859E+03 ( -0.99463E+01/ion) - total orbital energy: 0.2259563742E+02 ( 0.47074E+00/electron) - hartree energy : 0.4519145276E+02 ( 0.94149E+00/electron) - exc-corr energy : -0.5274591793E+02 ( -0.10989E+01/electron) - ion-ion energy : -0.2017328857E+03 ( -0.96063E+01/ion) - - kinetic (planewave) : 0.1489522993E+03 ( 0.31032E+01/electron) - V_local (planewave) : -0.1444067623E+03 ( -0.30085E+01/electron) - V_nl (planewave) : -0.4129572066E+01 ( -0.86033E-01/electron) - V_Coul (planewave) : 0.9038290551E+02 ( 0.18830E+01/electron) - V_xc. (planewave) : -0.6820323305E+02 ( -0.14209E+01/electron) - Virial Coefficient : -0.8483028626E+00 - - orbital energies: - 0.6107624E+00 ( 16.620eV) - 0.5957522E+00 ( 16.211eV) - 0.5853176E+00 ( 15.927eV) - 0.5558618E+00 ( 15.126eV) - 0.5479770E+00 ( 14.911eV) - 0.5307818E+00 ( 14.443eV) - 0.5270512E+00 ( 14.342eV) - 0.5196052E+00 ( 14.139eV) - 0.4921762E+00 ( 13.393eV) - 0.4858559E+00 ( 13.221eV) - 0.4656608E+00 ( 12.671eV) - 0.4638408E+00 ( 12.622eV) - 0.4603730E+00 ( 12.527eV) - 0.4402541E+00 ( 11.980eV) - 0.4368037E+00 ( 11.886eV) - 0.4306989E+00 ( 11.720eV) - 0.4063505E+00 ( 11.057eV) - 0.4061172E+00 ( 11.051eV) - 0.3887375E+00 ( 10.578eV) - 0.3527443E+00 ( 9.599eV) - 0.3437898E+00 ( 9.355eV) - 0.3355687E+00 ( 9.131eV) - 0.3313962E+00 ( 9.018eV) - 0.3116634E+00 ( 8.481eV) - 0.3040819E+00 ( 8.275eV) - 0.3000406E+00 ( 8.165eV) - 0.2839412E+00 ( 7.726eV) - 0.2718090E+00 ( 7.396eV) - 0.2528711E+00 ( 6.881eV) - 0.2342420E+00 ( 6.374eV) - 0.2132996E+00 ( 5.804eV) - 0.2012484E+00 ( 5.476eV) - 0.1759863E+00 ( 4.789eV) - 0.1718099E+00 ( 4.675eV) - 0.1697043E+00 ( 4.618eV) - 0.1284418E+00 ( 3.495eV) - -0.7277104E-01 ( -1.980eV) - -0.7753411E-01 ( -2.110eV) - -0.1374845E+00 ( -3.741eV) - -0.1467916E+00 ( -3.994eV) - -0.1576514E+00 ( -4.290eV) - -0.1830088E+00 ( -4.980eV) - -0.1847064E+00 ( -5.026eV) - -0.2339561E+00 ( -6.366eV) - -0.2500444E+00 ( -6.804eV) - -0.2866634E+00 ( -7.801eV) - -0.2991736E+00 ( -8.141eV) - -0.4050120E+00 ( -11.021eV) - - Total PSPW energy : -0.2088713859E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307910E+01 - main loop : 0.127761E+02 - epilogue : 0.399280E-01 - total : 0.158952E+02 - cputime/step: 0.145183E+00 ( 88 evalulations, 39 linesearches) - - -Time spent doing total step - FFTs : 0.109700E+00 0.124660E-02 - dot products : 0.233203E+01 0.265004E-01 - geodesic : 0.248054E+01 0.281879E-01 - ffm_dgemm : 0.493451E+00 0.560740E-02 - fmf_dgemm : 0.192084E+01 0.218277E-01 - m_diagonalize : 0.455697E-01 0.517837E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.312106E+00 0.354666E-02 - local pseudopotentials : 0.812054E-03 0.922788E-05 - non-local pseudopotentials : 0.281680E+01 0.320090E-01 - hartree potentials : 0.115273E-01 0.130992E-03 - ion-ion interaction : 0.118110E+01 0.134216E-01 - structure factors : 0.922120E-01 0.104786E-02 - phase factors : 0.500679E-04 0.568953E-06 - masking and packing : 0.467515E+00 0.531267E-02 - queue fft : 0.413128E+01 0.469463E-01 - queue fft (serial) : 0.225780E+01 0.256568E-01 - queue fft (message passing): 0.156822E+01 0.178206E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:38:22 2011 <<< - Line search: - step= 0.90 grad=-5.9D-03 hess= 6.1D-02 energy= -208.871386 mode=bracket - new step= 0.05 predicted energy= -208.915548 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:38:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.589 beta= 92.178 gamma= 93.736 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563070 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:38:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068731E+03 -0.11175E-03 0.20270E-01 - 20 -0.2089070703E+03 -0.13627E-05 0.62437E-05 - 30 -0.2089070729E+03 -0.24476E-07 0.58951E-07 - 40 -0.2089070730E+03 -0.35836E-09 0.10907E-08 - 50 -0.2089070730E+03 -0.33835E-09 0.13521E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:38:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089070730E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246653645E+02 ( 0.46805E+00/electron) - hartree energy : 0.4524675086E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5271139414E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015744120E+03 ( -0.95988E+01/ion) - - kinetic (planewave) : 0.1488226548E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445551824E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4135490110E+01 ( -0.86156E-01/electron) - V_Coul (planewave) : 0.9049350172E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815894757E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490381960E+00 - - orbital energies: - 0.6078359E+00 ( 16.540eV) - 0.5942375E+00 ( 16.170eV) - 0.5827513E+00 ( 15.858eV) - 0.5539875E+00 ( 15.075eV) - 0.5471995E+00 ( 14.890eV) - 0.5290591E+00 ( 14.397eV) - 0.5223024E+00 ( 14.213eV) - 0.5151559E+00 ( 14.018eV) - 0.4893248E+00 ( 13.315eV) - 0.4835185E+00 ( 13.157eV) - 0.4636909E+00 ( 12.618eV) - 0.4618616E+00 ( 12.568eV) - 0.4564315E+00 ( 12.420eV) - 0.4411054E+00 ( 12.003eV) - 0.4349539E+00 ( 11.836eV) - 0.4308194E+00 ( 11.723eV) - 0.4055500E+00 ( 11.036eV) - 0.4046874E+00 ( 11.012eV) - 0.3876878E+00 ( 10.550eV) - 0.3518275E+00 ( 9.574eV) - 0.3415916E+00 ( 9.295eV) - 0.3351900E+00 ( 9.121eV) - 0.3301552E+00 ( 8.984eV) - 0.3093974E+00 ( 8.419eV) - 0.3019003E+00 ( 8.215eV) - 0.2982204E+00 ( 8.115eV) - 0.2835282E+00 ( 7.715eV) - 0.2716032E+00 ( 7.391eV) - 0.2519913E+00 ( 6.857eV) - 0.2331344E+00 ( 6.344eV) - 0.2112077E+00 ( 5.747eV) - 0.2010457E+00 ( 5.471eV) - 0.1748488E+00 ( 4.758eV) - 0.1713658E+00 ( 4.663eV) - 0.1691214E+00 ( 4.602eV) - 0.1293609E+00 ( 3.520eV) - -0.7419006E-01 ( -2.019eV) - -0.8125665E-01 ( -2.211eV) - -0.1379714E+00 ( -3.754eV) - -0.1470306E+00 ( -4.001eV) - -0.1586811E+00 ( -4.318eV) - -0.1837101E+00 ( -4.999eV) - -0.1854595E+00 ( -5.047eV) - -0.2343747E+00 ( -6.378eV) - -0.2508526E+00 ( -6.826eV) - -0.2868742E+00 ( -7.806eV) - -0.2994833E+00 ( -8.149eV) - -0.4044979E+00 ( -11.007eV) - - Total PSPW energy : -0.2089070730E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306894E+01 - main loop : 0.142313E+02 - epilogue : 0.400701E-01 - total : 0.173403E+02 - cputime/step: 0.151397E+00 ( 94 evalulations, 41 linesearches) - - -Time spent doing total step - FFTs : 0.117911E+00 0.125438E-02 - dot products : 0.252559E+01 0.268680E-01 - geodesic : 0.267699E+01 0.284786E-01 - ffm_dgemm : 0.525342E+00 0.558875E-02 - fmf_dgemm : 0.209343E+01 0.222706E-01 - m_diagonalize : 0.483675E-01 0.514548E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.333430E+00 0.354713E-02 - local pseudopotentials : 0.603914E-03 0.642462E-05 - non-local pseudopotentials : 0.327795E+01 0.348718E-01 - hartree potentials : 0.121710E-01 0.129479E-03 - ion-ion interaction : 0.147632E+01 0.157056E-01 - structure factors : 0.107802E+00 0.114683E-02 - phase factors : 0.519753E-04 0.552928E-06 - masking and packing : 0.498923E+00 0.530769E-02 - queue fft : 0.448768E+01 0.477413E-01 - queue fft (serial) : 0.243223E+01 0.258748E-01 - queue fft (message passing): 0.170898E+01 0.181806E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:38:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:38:40 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.181 gamma= 93.728 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562301 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:38:43 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110441E+03 -0.25723E-06 0.40877E-04 - 20 -0.2089110445E+03 -0.33883E-08 0.13270E-07 - 30 -0.2089110445E+03 -0.98879E-09 0.58527E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:38:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110445E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246069491E+02 ( 0.46793E+00/electron) - hartree energy : 0.4525165323E+02 ( 0.94274E+00/electron) - exc-corr energy : -0.5271036552E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015673678E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488238560E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445688191E+03 ( -0.30119E+01/electron) - V_nl (planewave) : -0.4140001246E+01 ( -0.86250E-01/electron) - V_Coul (planewave) : 0.9050330647E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815764717E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490786658E+00 - - orbital energies: - 0.6078480E+00 ( 16.541eV) - 0.5942198E+00 ( 16.170eV) - 0.5827211E+00 ( 15.857eV) - 0.5539839E+00 ( 15.075eV) - 0.5472092E+00 ( 14.890eV) - 0.5290685E+00 ( 14.397eV) - 0.5221586E+00 ( 14.209eV) - 0.5148912E+00 ( 14.011eV) - 0.4890997E+00 ( 13.309eV) - 0.4830058E+00 ( 13.143eV) - 0.4636295E+00 ( 12.616eV) - 0.4616953E+00 ( 12.563eV) - 0.4561416E+00 ( 12.412eV) - 0.4410822E+00 ( 12.003eV) - 0.4348207E+00 ( 11.832eV) - 0.4308468E+00 ( 11.724eV) - 0.4054311E+00 ( 11.032eV) - 0.4046157E+00 ( 11.010eV) - 0.3876338E+00 ( 10.548eV) - 0.3517668E+00 ( 9.572eV) - 0.3415466E+00 ( 9.294eV) - 0.3351907E+00 ( 9.121eV) - 0.3301239E+00 ( 8.983eV) - 0.3093086E+00 ( 8.417eV) - 0.3018484E+00 ( 8.214eV) - 0.2981463E+00 ( 8.113eV) - 0.2835177E+00 ( 7.715eV) - 0.2715661E+00 ( 7.390eV) - 0.2519988E+00 ( 6.857eV) - 0.2330123E+00 ( 6.341eV) - 0.2111445E+00 ( 5.746eV) - 0.2010603E+00 ( 5.471eV) - 0.1747693E+00 ( 4.756eV) - 0.1713417E+00 ( 4.662eV) - 0.1690508E+00 ( 4.600eV) - 0.1294023E+00 ( 3.521eV) - -0.7419090E-01 ( -2.019eV) - -0.8137630E-01 ( -2.214eV) - -0.1379478E+00 ( -3.754eV) - -0.1470141E+00 ( -4.000eV) - -0.1586942E+00 ( -4.318eV) - -0.1837422E+00 ( -5.000eV) - -0.1854850E+00 ( -5.047eV) - -0.2343549E+00 ( -6.377eV) - -0.2509003E+00 ( -6.827eV) - -0.2868706E+00 ( -7.806eV) - -0.2994934E+00 ( -8.150eV) - -0.4044805E+00 ( -11.007eV) - - Total PSPW energy : -0.2089110445E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306797E+01 - main loop : 0.819462E+01 - epilogue : 0.400169E-01 - total : 0.113026E+02 - cputime/step: 0.151752E+00 ( 54 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.689292E-01 0.127647E-02 - dot products : 0.145739E+01 0.269887E-01 - geodesic : 0.151856E+01 0.281214E-01 - ffm_dgemm : 0.293921E+00 0.544299E-02 - fmf_dgemm : 0.116255E+01 0.215287E-01 - m_diagonalize : 0.277851E-01 0.514538E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.191457E+00 0.354549E-02 - local pseudopotentials : 0.943899E-03 0.174796E-04 - non-local pseudopotentials : 0.187249E+01 0.346758E-01 - hartree potentials : 0.679255E-02 0.125788E-03 - ion-ion interaction : 0.885504E+00 0.163982E-01 - structure factors : 0.639915E-01 0.118503E-02 - phase factors : 0.538826E-04 0.997826E-06 - masking and packing : 0.293797E+00 0.544069E-02 - queue fft : 0.256958E+01 0.475848E-01 - queue fft (serial) : 0.138898E+01 0.257219E-01 - queue fft (message passing): 0.980589E+00 0.181591E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:38:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:38:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561789 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:38:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200271E+03 -0.34948E-06 0.30512E-04 - 20 -0.2089200277E+03 -0.33993E-08 0.15091E-07 - 30 -0.2089200277E+03 -0.96260E-09 0.50189E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:39:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200277E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245539121E+02 ( 0.46782E+00/electron) - hartree energy : 0.4526032078E+02 ( 0.94292E+00/electron) - exc-corr energy : -0.5271105849E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015626588E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488413976E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445961361E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151892705E+01 ( -0.86498E-01/electron) - V_Coul (planewave) : 0.9052064155E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815861919E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491320858E+00 - - orbital energies: - 0.6074154E+00 ( 16.529eV) - 0.5941334E+00 ( 16.167eV) - 0.5827550E+00 ( 15.858eV) - 0.5539275E+00 ( 15.073eV) - 0.5471800E+00 ( 14.890eV) - 0.5285784E+00 ( 14.383eV) - 0.5219227E+00 ( 14.202eV) - 0.5146993E+00 ( 14.006eV) - 0.4890359E+00 ( 13.307eV) - 0.4830114E+00 ( 13.144eV) - 0.4636025E+00 ( 12.615eV) - 0.4615616E+00 ( 12.560eV) - 0.4561572E+00 ( 12.413eV) - 0.4411280E+00 ( 12.004eV) - 0.4346545E+00 ( 11.828eV) - 0.4308062E+00 ( 11.723eV) - 0.4055036E+00 ( 11.034eV) - 0.4046362E+00 ( 11.011eV) - 0.3875896E+00 ( 10.547eV) - 0.3517615E+00 ( 9.572eV) - 0.3414745E+00 ( 9.292eV) - 0.3350271E+00 ( 9.117eV) - 0.3301030E+00 ( 8.983eV) - 0.3091755E+00 ( 8.413eV) - 0.3017127E+00 ( 8.210eV) - 0.2979694E+00 ( 8.108eV) - 0.2834346E+00 ( 7.713eV) - 0.2714765E+00 ( 7.387eV) - 0.2519367E+00 ( 6.856eV) - 0.2330208E+00 ( 6.341eV) - 0.2111223E+00 ( 5.745eV) - 0.2009782E+00 ( 5.469eV) - 0.1745850E+00 ( 4.751eV) - 0.1714031E+00 ( 4.664eV) - 0.1690089E+00 ( 4.599eV) - 0.1293746E+00 ( 3.520eV) - -0.7408604E-01 ( -2.016eV) - -0.8135487E-01 ( -2.214eV) - -0.1378624E+00 ( -3.751eV) - -0.1469454E+00 ( -3.999eV) - -0.1586454E+00 ( -4.317eV) - -0.1837529E+00 ( -5.000eV) - -0.1854735E+00 ( -5.047eV) - -0.2342913E+00 ( -6.375eV) - -0.2509282E+00 ( -6.828eV) - -0.2868400E+00 ( -7.805eV) - -0.2995086E+00 ( -8.150eV) - -0.4044787E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200277E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306714E+01 - main loop : 0.804914E+01 - epilogue : 0.398550E-01 - total : 0.111561E+02 - cputime/step: 0.151871E+00 ( 53 evalulations, 23 linesearches) - - -Time spent doing total step - FFTs : 0.683875E-01 0.129033E-02 - dot products : 0.143314E+01 0.270404E-01 - geodesic : 0.148827E+01 0.280806E-01 - ffm_dgemm : 0.295154E+00 0.556895E-02 - fmf_dgemm : 0.115236E+01 0.217426E-01 - m_diagonalize : 0.279975E-01 0.528255E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.187986E+00 0.354690E-02 - local pseudopotentials : 0.929832E-03 0.175440E-04 - non-local pseudopotentials : 0.181456E+01 0.342370E-01 - hartree potentials : 0.704956E-02 0.133011E-03 - ion-ion interaction : 0.885602E+00 0.167095E-01 - structure factors : 0.632913E-01 0.119418E-02 - phase factors : 0.479221E-04 0.904191E-06 - masking and packing : 0.287129E+00 0.541754E-02 - queue fft : 0.252674E+01 0.476744E-01 - queue fft (serial) : 0.136195E+01 0.256972E-01 - queue fft (message passing): 0.965502E+00 0.182170E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:39:02 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:39:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.720 - alpha= 86.592 beta= 92.185 gamma= 93.718 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561278 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:39:05 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089199005E+03 -0.79257E-07 0.16404E-04 - 20 -0.2089199006E+03 -0.10644E-08 0.44273E-08 - 30 -0.2089199006E+03 -0.56663E-09 0.38703E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:39:13 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089199006E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245193395E+02 ( 0.46775E+00/electron) - hartree energy : 0.4526110863E+02 ( 0.94294E+00/electron) - exc-corr energy : -0.5270987057E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015579395E+03 ( -0.95980E+01/ion) - - kinetic (planewave) : 0.1488350219E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445977631E+03 ( -0.30125E+01/electron) - V_nl (planewave) : -0.4150457906E+01 ( -0.86468E-01/electron) - V_Coul (planewave) : 0.9052221726E+02 ( 0.18859E+01/electron) - V_xc. (planewave) : -0.6815708413E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491488517E+00 - - orbital energies: - 0.6073433E+00 ( 16.527eV) - 0.5940794E+00 ( 16.166eV) - 0.5826848E+00 ( 15.856eV) - 0.5538746E+00 ( 15.072eV) - 0.5471504E+00 ( 14.889eV) - 0.5285253E+00 ( 14.382eV) - 0.5218026E+00 ( 14.199eV) - 0.5145772E+00 ( 14.002eV) - 0.4890176E+00 ( 13.307eV) - 0.4829767E+00 ( 13.143eV) - 0.4635509E+00 ( 12.614eV) - 0.4614977E+00 ( 12.558eV) - 0.4560609E+00 ( 12.410eV) - 0.4411628E+00 ( 12.005eV) - 0.4346014E+00 ( 11.826eV) - 0.4308216E+00 ( 11.723eV) - 0.4054940E+00 ( 11.034eV) - 0.4045942E+00 ( 11.010eV) - 0.3875600E+00 ( 10.546eV) - 0.3517457E+00 ( 9.572eV) - 0.3414142E+00 ( 9.290eV) - 0.3350292E+00 ( 9.117eV) - 0.3300709E+00 ( 8.982eV) - 0.3091172E+00 ( 8.412eV) - 0.3016614E+00 ( 8.209eV) - 0.2979029E+00 ( 8.106eV) - 0.2834293E+00 ( 7.713eV) - 0.2714733E+00 ( 7.387eV) - 0.2519200E+00 ( 6.855eV) - 0.2329999E+00 ( 6.340eV) - 0.2110659E+00 ( 5.743eV) - 0.2009707E+00 ( 5.469eV) - 0.1745549E+00 ( 4.750eV) - 0.1713828E+00 ( 4.664eV) - 0.1689932E+00 ( 4.599eV) - 0.1294003E+00 ( 3.521eV) - -0.7413250E-01 ( -2.017eV) - -0.8147089E-01 ( -2.217eV) - -0.1378801E+00 ( -3.752eV) - -0.1469595E+00 ( -3.999eV) - -0.1586792E+00 ( -4.318eV) - -0.1837838E+00 ( -5.001eV) - -0.1855068E+00 ( -5.048eV) - -0.2343077E+00 ( -6.376eV) - -0.2509633E+00 ( -6.829eV) - -0.2868562E+00 ( -7.806eV) - -0.2995267E+00 ( -8.151eV) - -0.4044736E+00 ( -11.006eV) - - Total PSPW energy : -0.2089199006E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306754E+01 - main loop : 0.754065E+01 - epilogue : 0.404160E-01 - total : 0.106486E+02 - cputime/step: 0.153891E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.637751E-01 0.130153E-02 - dot products : 0.133650E+01 0.272756E-01 - geodesic : 0.138732E+01 0.283127E-01 - ffm_dgemm : 0.270116E+00 0.551256E-02 - fmf_dgemm : 0.105378E+01 0.215057E-01 - m_diagonalize : 0.254841E-01 0.520083E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173771E+00 0.354634E-02 - local pseudopotentials : 0.606060E-03 0.123686E-04 - non-local pseudopotentials : 0.169156E+01 0.345217E-01 - hartree potentials : 0.645351E-02 0.131704E-03 - ion-ion interaction : 0.885767E+00 0.180769E-01 - structure factors : 0.612845E-01 0.125070E-02 - phase factors : 0.488758E-04 0.997465E-06 - masking and packing : 0.267607E+00 0.546138E-02 - queue fft : 0.233993E+01 0.477536E-01 - queue fft (serial) : 0.126085E+01 0.257316E-01 - queue fft (message passing): 0.894623E+00 0.182576E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:39:13 2011 <<< -warning: line search wanted E= -208.915548 found E= -208.907073 Flipped sign to alpha=-0.01 - - -------- - Step 192 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14324822 5.14765862 3.38930362 - 2 Si 14.0000 3.98138483 6.25149959 6.97818520 - 3 Si 14.0000 1.04605819 10.10133163 4.23256493 - 4 Si 14.0000 4.07857486 1.29782657 6.13492389 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69288149 8.25765334 8.84341089 - 7 Mg 12.0000 4.43175155 3.14150486 1.52407793 - 8 O 8.0000 0.44033851 8.51902612 1.80261400 - 9 O 8.0000 4.68429453 2.88013208 8.56487482 - 10 O 8.0000 3.44392215 7.02950245 4.01039865 - 11 O 8.0000 1.68071089 4.36965576 6.35709017 - 12 O 8.0000 1.57048135 4.62907929 0.57635535 - 13 O 8.0000 3.55415169 6.77007891 9.79113347 - 14 O 8.0000 1.74240608 1.48439421 2.50536638 - 15 O 8.0000 3.38222696 9.91476400 7.86212244 - 16 O 8.0000 4.39921974 10.79197009 3.80325965 - 17 O 8.0000 0.72541330 0.60718812 6.56422917 - 18 O 8.0000 -0.01007366 7.70916450 5.77212635 - 19 O 8.0000 5.13470671 3.68999370 4.59536247 - 20 H 1.0000 4.72494654 7.45653095 2.46648149 - 21 H 1.0000 0.39968650 3.94262725 7.90100733 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:39:13 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.591 beta= 92.183 gamma= 93.723 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561789 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:39:16 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089200276E+03 -0.79293E-07 0.16405E-04 - 20 -0.2089200277E+03 -0.92906E-09 0.43127E-08 - 30 -0.2089200277E+03 -0.60668E-09 0.34096E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:39:23 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089200277E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2245540007E+02 ( 0.46782E+00/electron) - hartree energy : 0.4526033055E+02 ( 0.94292E+00/electron) - exc-corr energy : -0.5271106103E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015626588E+03 ( -0.95982E+01/ion) - - kinetic (planewave) : 0.1488414080E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1445961491E+03 ( -0.30124E+01/electron) - V_nl (planewave) : -0.4151897227E+01 ( -0.86498E-01/electron) - V_Coul (planewave) : 0.9052066110E+02 ( 0.18858E+01/electron) - V_xc. (planewave) : -0.6815862265E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491320367E+00 - - orbital energies: - 0.6074149E+00 ( 16.529eV) - 0.5941337E+00 ( 16.167eV) - 0.5827552E+00 ( 15.858eV) - 0.5539273E+00 ( 15.073eV) - 0.5471801E+00 ( 14.890eV) - 0.5285787E+00 ( 14.383eV) - 0.5219230E+00 ( 14.202eV) - 0.5146996E+00 ( 14.006eV) - 0.4890360E+00 ( 13.307eV) - 0.4830113E+00 ( 13.144eV) - 0.4636027E+00 ( 12.615eV) - 0.4615617E+00 ( 12.560eV) - 0.4561576E+00 ( 12.413eV) - 0.4411281E+00 ( 12.004eV) - 0.4346545E+00 ( 11.828eV) - 0.4308062E+00 ( 11.723eV) - 0.4055037E+00 ( 11.034eV) - 0.4046365E+00 ( 11.011eV) - 0.3875897E+00 ( 10.547eV) - 0.3517618E+00 ( 9.572eV) - 0.3414744E+00 ( 9.292eV) - 0.3350272E+00 ( 9.117eV) - 0.3301030E+00 ( 8.983eV) - 0.3091756E+00 ( 8.413eV) - 0.3017125E+00 ( 8.210eV) - 0.2979699E+00 ( 8.108eV) - 0.2834347E+00 ( 7.713eV) - 0.2714767E+00 ( 7.387eV) - 0.2519365E+00 ( 6.856eV) - 0.2330211E+00 ( 6.341eV) - 0.2111224E+00 ( 5.745eV) - 0.2009787E+00 ( 5.469eV) - 0.1745850E+00 ( 4.751eV) - 0.1714028E+00 ( 4.664eV) - 0.1690087E+00 ( 4.599eV) - 0.1293745E+00 ( 3.520eV) - -0.7408616E-01 ( -2.016eV) - -0.8135432E-01 ( -2.214eV) - -0.1378620E+00 ( -3.751eV) - -0.1469455E+00 ( -3.999eV) - -0.1586454E+00 ( -4.317eV) - -0.1837531E+00 ( -5.000eV) - -0.1854732E+00 ( -5.047eV) - -0.2342917E+00 ( -6.375eV) - -0.2509280E+00 ( -6.828eV) - -0.2868394E+00 ( -7.805eV) - -0.2995086E+00 ( -8.150eV) - -0.4044787E+00 ( -11.007eV) - - Total PSPW energy : -0.2089200277E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00012 0.00386 0.00356 ) - 2 Si ( 0.00012 -0.00386 -0.00356 ) - 3 Si ( 0.00284 -0.00183 -0.00558 ) - 4 Si ( -0.00284 0.00183 0.00558 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00091 0.00313 -0.00188 ) - 7 Mg ( 0.00091 -0.00313 0.00188 ) - 8 O ( 0.01302 0.00569 -0.01039 ) - 9 O ( -0.01302 -0.00569 0.01039 ) - 10 O ( -0.00023 0.01028 0.02681 ) - 11 O ( 0.00023 -0.01028 -0.02681 ) - 12 O ( -0.01322 -0.00273 0.02144 ) - 13 O ( 0.01322 0.00273 -0.02144 ) - 14 O ( -0.01227 -0.00505 0.00194 ) - 15 O ( 0.01227 0.00505 -0.00194 ) - 16 O ( -0.01090 0.00910 0.01805 ) - 17 O ( 0.01090 -0.00910 -0.01805 ) - 18 O ( 0.00114 -0.00106 0.00729 ) - 19 O ( -0.00114 0.00106 -0.00729 ) - 20 H ( 0.00347 0.00075 -0.00027 ) - 21 H ( -0.00347 -0.00075 0.00027 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.726030E-01 - |F|/nion = 0.345728E-02 - max|Fatom|= 0.287098E-01 ( 1.476eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03419 0.01723 -0.01414 ) - ( 0.02676 0.03024 -0.00548 ) - ( -0.01629 -0.00350 0.00435 ) - =================================================== - |S| = 0.60191E-01 - pressure = 0.229E-01 au - = 0.675E+01 Mbar - = 0.675E+03 GPa - = 0.666E+07 atm - - - dE/da = 0.03127 - dE/db = 0.02983 - dE/dc = 0.00590 - dE/dalpha = 0.06171 - dE/dbeta = 0.13213 - dE/dgamma = -0.19387 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306769E+01 - main loop : 0.119139E+02 - epilogue : 0.398650E-01 - total : 0.150215E+02 - cputime/step: 0.248207E+00 ( 48 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.903394E-01 0.188207E-02 - dot products : 0.146196E+01 0.304576E-01 - geodesic : 0.125416E+01 0.261283E-01 - ffm_dgemm : 0.269154E+00 0.560738E-02 - fmf_dgemm : 0.104669E+01 0.218061E-01 - m_diagonalize : 0.254209E-01 0.529602E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.170350E+00 0.354895E-02 - local pseudopotentials : 0.516295E-02 0.107562E-03 - non-local pseudopotentials : 0.197422E+01 0.411295E-01 - hartree potentials : 0.646996E-02 0.134791E-03 - ion-ion interaction : 0.182949E+01 0.381144E-01 - structure factors : 0.775065E-01 0.161472E-02 - phase factors : 0.479221E-04 0.998378E-06 - masking and packing : 0.279491E+00 0.582273E-02 - queue fft : 0.229318E+01 0.477747E-01 - queue fft (serial) : 0.123494E+01 0.257280E-01 - queue fft (message passing): 0.877302E+00 0.182771E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:39:28 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 192 -208.92002770 -4.6D-03 0.26299 0.08161 0.00005 0.00025 13728.0 - ok ok - - Forcing step in negative mode 1 eval=-2.1D+03 grad=-4.7D-02 step= 9.0D-03 - Forcing step in negative mode 2 eval=-9.6D+00 grad= 2.9D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.6D+00 grad= 2.7D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.6D-01 grad=-1.3D-02 step= 2.3D-02 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:39:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99930788228178 48.00000000000000 6.9211771821642287E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.622 -0.332 0.630 > - a2=< -0.263 11.232 0.114 > - a3=< -1.242 0.459 9.551 > - reciprocal: b1=< 0.938 0.021 0.121 > - b2=< 0.030 0.560 -0.023 > - b3=< -0.062 -0.008 0.650 > - lattice: a= 6.660 b= 11.236 c= 9.642 - alpha= 86.522 beta= 92.111 gamma= 94.138 - omega= 718.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1649 waves 1649 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62658256 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:39:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088546630E+03 -0.49840E-03 0.10026E+00 - 20 -0.2088555389E+03 -0.57581E-05 0.27565E-04 - 30 -0.2088555498E+03 -0.96812E-07 0.24638E-06 - 40 -0.2088555500E+03 -0.15980E-08 0.39940E-08 - 50 -0.2088555500E+03 -0.74614E-09 0.15503E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:39:45 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088555500E+03 ( -0.99455E+01/ion) - total orbital energy: 0.2288016320E+02 ( 0.47667E+00/electron) - hartree energy : 0.4508976354E+02 ( 0.93937E+00/electron) - exc-corr energy : -0.5282533515E+02 ( -0.11005E+01/electron) - ion-ion energy : -0.2021261976E+03 ( -0.96251E+01/ion) - - kinetic (planewave) : 0.1493463995E+03 ( 0.31114E+01/electron) - V_local (planewave) : -0.1441589793E+03 ( -0.30033E+01/electron) - V_nl (planewave) : -0.4181201060E+01 ( -0.87108E-01/electron) - V_Coul (planewave) : 0.9017952708E+02 ( 0.18787E+01/electron) - V_xc. (planewave) : -0.6830558304E+02 ( -0.14230E+01/electron) - Virial Coefficient : -0.8467980261E+00 - - orbital energies: - 0.6152183E+00 ( 16.741eV) - 0.5999289E+00 ( 16.325eV) - 0.5904095E+00 ( 16.066eV) - 0.5594729E+00 ( 15.224eV) - 0.5518507E+00 ( 15.017eV) - 0.5353817E+00 ( 14.569eV) - 0.5344342E+00 ( 14.543eV) - 0.5251938E+00 ( 14.291eV) - 0.4955236E+00 ( 13.484eV) - 0.4891408E+00 ( 13.310eV) - 0.4699590E+00 ( 12.788eV) - 0.4678864E+00 ( 12.732eV) - 0.4662701E+00 ( 12.688eV) - 0.4424622E+00 ( 12.040eV) - 0.4393828E+00 ( 11.956eV) - 0.4323782E+00 ( 11.766eV) - 0.4096467E+00 ( 11.147eV) - 0.4079632E+00 ( 11.101eV) - 0.3914500E+00 ( 10.652eV) - 0.3551187E+00 ( 9.663eV) - 0.3479540E+00 ( 9.468eV) - 0.3370204E+00 ( 9.171eV) - 0.3333226E+00 ( 9.070eV) - 0.3172102E+00 ( 8.632eV) - 0.3079029E+00 ( 8.379eV) - 0.3036200E+00 ( 8.262eV) - 0.2847602E+00 ( 7.749eV) - 0.2732137E+00 ( 7.435eV) - 0.2551509E+00 ( 6.943eV) - 0.2365382E+00 ( 6.437eV) - 0.2165559E+00 ( 5.893eV) - 0.2031741E+00 ( 5.529eV) - 0.1778927E+00 ( 4.841eV) - 0.1740710E+00 ( 4.737eV) - 0.1710400E+00 ( 4.654eV) - 0.1277589E+00 ( 3.477eV) - -0.7028443E-01 ( -1.913eV) - -0.7078054E-01 ( -1.926eV) - -0.1355749E+00 ( -3.689eV) - -0.1450885E+00 ( -3.948eV) - -0.1555545E+00 ( -4.233eV) - -0.1803451E+00 ( -4.907eV) - -0.1817765E+00 ( -4.946eV) - -0.2323935E+00 ( -6.324eV) - -0.2468073E+00 ( -6.716eV) - -0.2850492E+00 ( -7.757eV) - -0.2979291E+00 ( -8.107eV) - -0.4045922E+00 ( -11.010eV) - - Total PSPW energy : -0.2088555500E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309373E+01 - main loop : 0.143905E+02 - epilogue : 0.403750E-01 - total : 0.175246E+02 - cputime/step: 0.149901E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119222E+00 0.124189E-02 - dot products : 0.262756E+01 0.273704E-01 - geodesic : 0.285155E+01 0.297036E-01 - ffm_dgemm : 0.534118E+00 0.556373E-02 - fmf_dgemm : 0.212056E+01 0.220892E-01 - m_diagonalize : 0.496254E-01 0.516931E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340373E+00 0.354555E-02 - local pseudopotentials : 0.715971E-03 0.745803E-05 - non-local pseudopotentials : 0.317009E+01 0.330218E-01 - hartree potentials : 0.123739E-01 0.128895E-03 - ion-ion interaction : 0.147707E+01 0.153861E-01 - structure factors : 0.108377E+00 0.112893E-02 - phase factors : 0.491142E-04 0.511607E-06 - masking and packing : 0.509948E+00 0.531196E-02 - queue fft : 0.454991E+01 0.473949E-01 - queue fft (serial) : 0.246580E+01 0.256855E-01 - queue fft (message passing): 0.174537E+01 0.181809E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:39:45 2011 <<< - Line search: - step= 1.00 grad=-9.6D-03 hess= 7.4D-02 energy= -208.855550 mode=bracket - new step= 0.06 predicted energy= -208.920340 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:39:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.299 0.630 > - a2=< -0.243 11.241 0.112 > - a3=< -1.264 0.455 9.621 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.714 - alpha= 86.587 beta= 92.178 gamma= 93.750 - omega= 725.0 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62568091 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:39:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089064945E+03 -0.47114E-03 0.86905E-01 - 20 -0.2089073263E+03 -0.57341E-05 0.26174E-04 - 30 -0.2089073373E+03 -0.99290E-07 0.25432E-06 - 40 -0.2089073375E+03 -0.19045E-08 0.44712E-08 - 50 -0.2089073375E+03 -0.85825E-09 0.17347E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:40:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089073375E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2248455432E+02 ( 0.46843E+00/electron) - hartree energy : 0.4523993940E+02 ( 0.94250E+00/electron) - exc-corr energy : -0.5271665970E+02 ( -0.10983E+01/electron) - ion-ion energy : -0.2016010362E+03 ( -0.96000E+01/ion) - - kinetic (planewave) : 0.1488505051E+03 ( 0.31011E+01/electron) - V_local (planewave) : -0.1445389003E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4141185768E+01 ( -0.86275E-01/electron) - V_Coul (planewave) : 0.9047987879E+02 ( 0.18850E+01/electron) - V_xc. (planewave) : -0.6816574349E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8489453945E+00 - - orbital energies: - 0.6080864E+00 ( 16.547eV) - 0.5945113E+00 ( 16.178eV) - 0.5830601E+00 ( 15.866eV) - 0.5542182E+00 ( 15.081eV) - 0.5474061E+00 ( 14.896eV) - 0.5293121E+00 ( 14.403eV) - 0.5227539E+00 ( 14.225eV) - 0.5155910E+00 ( 14.030eV) - 0.4895133E+00 ( 13.320eV) - 0.4836974E+00 ( 13.162eV) - 0.4639034E+00 ( 12.624eV) - 0.4621316E+00 ( 12.575eV) - 0.4568514E+00 ( 12.432eV) - 0.4411569E+00 ( 12.005eV) - 0.4351665E+00 ( 11.842eV) - 0.4308903E+00 ( 11.725eV) - 0.4056776E+00 ( 11.039eV) - 0.4049035E+00 ( 11.018eV) - 0.3878904E+00 ( 10.555eV) - 0.3519610E+00 ( 9.577eV) - 0.3418235E+00 ( 9.302eV) - 0.3352747E+00 ( 9.123eV) - 0.3303135E+00 ( 8.988eV) - 0.3096587E+00 ( 8.426eV) - 0.3021279E+00 ( 8.221eV) - 0.2985087E+00 ( 8.123eV) - 0.2835919E+00 ( 7.717eV) - 0.2716858E+00 ( 7.393eV) - 0.2521213E+00 ( 6.861eV) - 0.2332792E+00 ( 6.348eV) - 0.2114300E+00 ( 5.753eV) - 0.2011460E+00 ( 5.474eV) - 0.1749741E+00 ( 4.761eV) - 0.1715055E+00 ( 4.667eV) - 0.1692104E+00 ( 4.604eV) - 0.1293287E+00 ( 3.519eV) - -0.7401863E-01 ( -2.014eV) - -0.8081896E-01 ( -2.199eV) - -0.1378418E+00 ( -3.751eV) - -0.1469099E+00 ( -3.998eV) - -0.1585352E+00 ( -4.314eV) - -0.1835217E+00 ( -4.994eV) - -0.1852620E+00 ( -5.041eV) - -0.2342585E+00 ( -6.375eV) - -0.2506253E+00 ( -6.820eV) - -0.2867526E+00 ( -7.803eV) - -0.2993855E+00 ( -8.147eV) - -0.4044552E+00 ( -11.006eV) - - Total PSPW energy : -0.2089073375E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306773E+01 - main loop : 0.147607E+02 - epilogue : 0.400259E-01 - total : 0.178684E+02 - cputime/step: 0.152172E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.121466E+00 0.125223E-02 - dot products : 0.268027E+01 0.276317E-01 - geodesic : 0.291114E+01 0.300118E-01 - ffm_dgemm : 0.538301E+00 0.554949E-02 - fmf_dgemm : 0.215080E+01 0.221732E-01 - m_diagonalize : 0.497224E-01 0.512602E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344200E+00 0.354845E-02 - local pseudopotentials : 0.894070E-03 0.921721E-05 - non-local pseudopotentials : 0.336736E+01 0.347150E-01 - hartree potentials : 0.124421E-01 0.128269E-03 - ion-ion interaction : 0.147595E+01 0.152159E-01 - structure factors : 0.108938E+00 0.112307E-02 - phase factors : 0.498295E-04 0.513706E-06 - masking and packing : 0.513634E+00 0.529519E-02 - queue fft : 0.462787E+01 0.477100E-01 - queue fft (serial) : 0.251025E+01 0.258789E-01 - queue fft (message passing): 0.176048E+01 0.181493E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:40:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:40:03 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.730 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563365 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:40:06 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089069179E+03 -0.11583E-05 0.23696E-03 - 20 -0.2089069200E+03 -0.14329E-07 0.64279E-07 - 30 -0.2089069200E+03 -0.88535E-09 0.54990E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:40:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089069200E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246453541E+02 ( 0.46801E+00/electron) - hartree energy : 0.4524646231E+02 ( 0.94263E+00/electron) - exc-corr energy : -0.5271048058E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015722773E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488176521E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445540349E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4134241589E+01 ( -0.86130E-01/electron) - V_Coul (planewave) : 0.9049292461E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815776478E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490465674E+00 - - orbital energies: - 0.6077663E+00 ( 16.538eV) - 0.5942043E+00 ( 16.169eV) - 0.5826962E+00 ( 15.856eV) - 0.5539477E+00 ( 15.074eV) - 0.5471956E+00 ( 14.890eV) - 0.5290254E+00 ( 14.396eV) - 0.5221849E+00 ( 14.209eV) - 0.5150408E+00 ( 14.015eV) - 0.4893320E+00 ( 13.316eV) - 0.4834985E+00 ( 13.157eV) - 0.4636461E+00 ( 12.617eV) - 0.4618099E+00 ( 12.567eV) - 0.4563545E+00 ( 12.418eV) - 0.4411796E+00 ( 12.005eV) - 0.4349082E+00 ( 11.835eV) - 0.4308632E+00 ( 11.724eV) - 0.4055642E+00 ( 11.036eV) - 0.4046635E+00 ( 11.012eV) - 0.3876833E+00 ( 10.549eV) - 0.3518302E+00 ( 9.574eV) - 0.3415356E+00 ( 9.294eV) - 0.3352136E+00 ( 9.122eV) - 0.3301356E+00 ( 8.984eV) - 0.3093508E+00 ( 8.418eV) - 0.3018619E+00 ( 8.214eV) - 0.2981709E+00 ( 8.114eV) - 0.2835340E+00 ( 7.715eV) - 0.2716169E+00 ( 7.391eV) - 0.2519928E+00 ( 6.857eV) - 0.2331302E+00 ( 6.344eV) - 0.2111572E+00 ( 5.746eV) - 0.2010555E+00 ( 5.471eV) - 0.1748227E+00 ( 4.757eV) - 0.1713634E+00 ( 4.663eV) - 0.1691134E+00 ( 4.602eV) - 0.1294014E+00 ( 3.521eV) - -0.7423450E-01 ( -2.020eV) - -0.8136525E-01 ( -2.214eV) - -0.1379733E+00 ( -3.754eV) - -0.1470267E+00 ( -4.001eV) - -0.1587080E+00 ( -4.319eV) - -0.1837205E+00 ( -4.999eV) - -0.1854727E+00 ( -5.047eV) - -0.2343762E+00 ( -6.378eV) - -0.2508614E+00 ( -6.826eV) - -0.2868744E+00 ( -7.806eV) - -0.2994923E+00 ( -8.150eV) - -0.4044774E+00 ( -11.006eV) - - Total PSPW energy : -0.2089069200E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307327E+01 - main loop : 0.934222E+01 - epilogue : 0.399518E-01 - total : 0.124554E+02 - cputime/step: 0.150681E+00 ( 62 evalulations, 27 linesearches) - - -Time spent doing total step - FFTs : 0.786054E-01 0.126783E-02 - dot products : 0.167524E+01 0.270200E-01 - geodesic : 0.179620E+01 0.289709E-01 - ffm_dgemm : 0.346614E+00 0.559055E-02 - fmf_dgemm : 0.138039E+01 0.222644E-01 - m_diagonalize : 0.321484E-01 0.518522E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219942E+00 0.354745E-02 - local pseudopotentials : 0.615120E-03 0.992129E-05 - non-local pseudopotentials : 0.213610E+01 0.344533E-01 - hartree potentials : 0.810766E-02 0.130769E-03 - ion-ion interaction : 0.886165E+00 0.142930E-01 - structure factors : 0.671184E-01 0.108255E-02 - phase factors : 0.500679E-04 0.807547E-06 - masking and packing : 0.334107E+00 0.538883E-02 - queue fft : 0.296396E+01 0.478058E-01 - queue fft (serial) : 0.160530E+01 0.258919E-01 - queue fft (message passing): 0.112967E+01 0.182204E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:40:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:40:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.266 0.455 9.627 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.720 - alpha= 86.592 beta= 92.184 gamma= 93.716 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62560213 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:40:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089198675E+03 -0.99544E-06 0.12405E-03 - 20 -0.2089198693E+03 -0.10504E-07 0.55965E-07 - 30 -0.2089198693E+03 -0.92362E-09 0.33487E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:40:28 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089198693E+03 ( -0.99486E+01/ion) - total orbital energy: 0.2244872940E+02 ( 0.46768E+00/electron) - hartree energy : 0.4526253542E+02 ( 0.94297E+00/electron) - exc-corr energy : -0.5270899944E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015530242E+03 ( -0.95978E+01/ion) - - kinetic (planewave) : 0.1488304479E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1446012689E+03 ( -0.30125E+01/electron) - V_nl (planewave) : -0.4149560091E+01 ( -0.86449E-01/electron) - V_Coul (planewave) : 0.9052507084E+02 ( 0.18859E+01/electron) - V_xc. (planewave) : -0.6815596039E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8491657473E+00 - - orbital energies: - 0.6073070E+00 ( 16.526eV) - 0.5940314E+00 ( 16.165eV) - 0.5826341E+00 ( 15.854eV) - 0.5538362E+00 ( 15.071eV) - 0.5471098E+00 ( 14.888eV) - 0.5284810E+00 ( 14.381eV) - 0.5217374E+00 ( 14.197eV) - 0.5145116E+00 ( 14.001eV) - 0.4889795E+00 ( 13.306eV) - 0.4829448E+00 ( 13.142eV) - 0.4635177E+00 ( 12.613eV) - 0.4614538E+00 ( 12.557eV) - 0.4559924E+00 ( 12.408eV) - 0.4411388E+00 ( 12.004eV) - 0.4345673E+00 ( 11.825eV) - 0.4307993E+00 ( 11.723eV) - 0.4054655E+00 ( 11.033eV) - 0.4045556E+00 ( 11.009eV) - 0.3875202E+00 ( 10.545eV) - 0.3517187E+00 ( 9.571eV) - 0.3413796E+00 ( 9.289eV) - 0.3350078E+00 ( 9.116eV) - 0.3300425E+00 ( 8.981eV) - 0.3090747E+00 ( 8.410eV) - 0.3016236E+00 ( 8.208eV) - 0.2978546E+00 ( 8.105eV) - 0.2834152E+00 ( 7.712eV) - 0.2714541E+00 ( 7.387eV) - 0.2518938E+00 ( 6.854eV) - 0.2329720E+00 ( 6.340eV) - 0.2110315E+00 ( 5.743eV) - 0.2009490E+00 ( 5.468eV) - 0.1745351E+00 ( 4.749eV) - 0.1713551E+00 ( 4.663eV) - 0.1689769E+00 ( 4.598eV) - 0.1293983E+00 ( 3.521eV) - -0.7415786E-01 ( -2.018eV) - -0.8153674E-01 ( -2.219eV) - -0.1379056E+00 ( -3.753eV) - -0.1469846E+00 ( -4.000eV) - -0.1587032E+00 ( -4.319eV) - -0.1838195E+00 ( -5.002eV) - -0.1855438E+00 ( -5.049eV) - -0.2343306E+00 ( -6.377eV) - -0.2510071E+00 ( -6.830eV) - -0.2868806E+00 ( -7.806eV) - -0.2995447E+00 ( -8.151eV) - -0.4044865E+00 ( -11.007eV) - - Total PSPW energy : -0.2089198693E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306687E+01 - main loop : 0.887315E+01 - epilogue : 0.396268E-01 - total : 0.119796E+02 - cputime/step: 0.150392E+00 ( 59 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.759494E-01 0.128728E-02 - dot products : 0.160257E+01 0.271622E-01 - geodesic : 0.170359E+01 0.288744E-01 - ffm_dgemm : 0.333369E+00 0.565032E-02 - fmf_dgemm : 0.130374E+01 0.220973E-01 - m_diagonalize : 0.313838E-01 0.531928E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.209283E+00 0.354716E-02 - local pseudopotentials : 0.624895E-03 0.105914E-04 - non-local pseudopotentials : 0.199053E+01 0.337378E-01 - hartree potentials : 0.793099E-02 0.134424E-03 - ion-ion interaction : 0.885525E+00 0.150089E-01 - structure factors : 0.658009E-01 0.111527E-02 - phase factors : 0.479221E-04 0.812240E-06 - masking and packing : 0.319203E+00 0.541022E-02 - queue fft : 0.281740E+01 0.477526E-01 - queue fft (serial) : 0.151702E+01 0.257122E-01 - queue fft (message passing): 0.107855E+01 0.182804E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:40:28 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:40:28 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987450554512 48.00000000000001 1.2549445487763933E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.730 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563365 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:40:31 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089069296E+03 -0.84563E-06 0.11929E-03 - 20 -0.2089069311E+03 -0.85842E-08 0.46296E-07 - 30 -0.2089069312E+03 -0.69232E-09 0.26188E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:40:40 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089069312E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246465764E+02 ( 0.46801E+00/electron) - hartree energy : 0.4524615654E+02 ( 0.94263E+00/electron) - exc-corr energy : -0.5271047361E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015727174E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488176657E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445533195E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4134242933E+01 ( -0.86130E-01/electron) - V_Coul (planewave) : 0.9049231308E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815775872E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490457599E+00 - - orbital energies: - 0.6077632E+00 ( 16.538eV) - 0.5942051E+00 ( 16.169eV) - 0.5826953E+00 ( 15.856eV) - 0.5539462E+00 ( 15.074eV) - 0.5472001E+00 ( 14.890eV) - 0.5290285E+00 ( 14.396eV) - 0.5221909E+00 ( 14.210eV) - 0.5150387E+00 ( 14.015eV) - 0.4893323E+00 ( 13.316eV) - 0.4835029E+00 ( 13.157eV) - 0.4636391E+00 ( 12.616eV) - 0.4618135E+00 ( 12.567eV) - 0.4563578E+00 ( 12.418eV) - 0.4411892E+00 ( 12.005eV) - 0.4349085E+00 ( 11.835eV) - 0.4308669E+00 ( 11.725eV) - 0.4055589E+00 ( 11.036eV) - 0.4046621E+00 ( 11.012eV) - 0.3876811E+00 ( 10.549eV) - 0.3518320E+00 ( 9.574eV) - 0.3415400E+00 ( 9.294eV) - 0.3352159E+00 ( 9.122eV) - 0.3301383E+00 ( 8.984eV) - 0.3093519E+00 ( 8.418eV) - 0.3018623E+00 ( 8.214eV) - 0.2981654E+00 ( 8.114eV) - 0.2835359E+00 ( 7.715eV) - 0.2716199E+00 ( 7.391eV) - 0.2519932E+00 ( 6.857eV) - 0.2331280E+00 ( 6.344eV) - 0.2111617E+00 ( 5.746eV) - 0.2010510E+00 ( 5.471eV) - 0.1748270E+00 ( 4.757eV) - 0.1713618E+00 ( 4.663eV) - 0.1691171E+00 ( 4.602eV) - 0.1294124E+00 ( 3.522eV) - -0.7423192E-01 ( -2.020eV) - -0.8136347E-01 ( -2.214eV) - -0.1379733E+00 ( -3.754eV) - -0.1470326E+00 ( -4.001eV) - -0.1587089E+00 ( -4.319eV) - -0.1837145E+00 ( -4.999eV) - -0.1854679E+00 ( -5.047eV) - -0.2343696E+00 ( -6.378eV) - -0.2508583E+00 ( -6.826eV) - -0.2868801E+00 ( -7.806eV) - -0.2994893E+00 ( -8.150eV) - -0.4044756E+00 ( -11.006eV) - - Total PSPW energy : -0.2089069312E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309193E+01 - main loop : 0.911576E+01 - epilogue : 0.400760E-01 - total : 0.122478E+02 - cputime/step: 0.147028E+00 ( 62 evalulations, 26 linesearches) - - -Time spent doing total step - FFTs : 0.785472E-01 0.126689E-02 - dot products : 0.158611E+01 0.255824E-01 - geodesic : 0.159706E+01 0.257591E-01 - ffm_dgemm : 0.333580E+00 0.538032E-02 - fmf_dgemm : 0.134045E+01 0.216202E-01 - m_diagonalize : 0.313218E-01 0.505190E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219882E+00 0.354649E-02 - local pseudopotentials : 0.603199E-03 0.972902E-05 - non-local pseudopotentials : 0.213361E+01 0.344130E-01 - hartree potentials : 0.801444E-02 0.129265E-03 - ion-ion interaction : 0.886108E+00 0.142921E-01 - structure factors : 0.670347E-01 0.108121E-02 - phase factors : 0.500679E-04 0.807547E-06 - masking and packing : 0.333671E+00 0.538179E-02 - queue fft : 0.295937E+01 0.477317E-01 - queue fft (serial) : 0.160433E+01 0.258763E-01 - queue fft (message passing): 0.112641E+01 0.181678E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:40:40 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:40:40 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.730 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563365 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:40:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089069531E+03 -0.62182E-08 0.12579E-05 - 20 -0.2089069531E+03 -0.75123E-09 0.22582E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:40:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089069531E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246488439E+02 ( 0.46802E+00/electron) - hartree energy : 0.4524552656E+02 ( 0.94262E+00/electron) - exc-corr energy : -0.5271045443E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015735959E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488176557E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1445518604E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4134224614E+01 ( -0.86130E-01/electron) - V_Coul (planewave) : 0.9049105313E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6815773939E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490442261E+00 - - orbital energies: - 0.6077595E+00 ( 16.538eV) - 0.5942057E+00 ( 16.169eV) - 0.5826936E+00 ( 15.856eV) - 0.5539439E+00 ( 15.074eV) - 0.5472085E+00 ( 14.890eV) - 0.5290345E+00 ( 14.396eV) - 0.5222027E+00 ( 14.210eV) - 0.5150337E+00 ( 14.015eV) - 0.4893327E+00 ( 13.316eV) - 0.4835123E+00 ( 13.157eV) - 0.4636248E+00 ( 12.616eV) - 0.4618203E+00 ( 12.567eV) - 0.4563636E+00 ( 12.418eV) - 0.4412081E+00 ( 12.006eV) - 0.4349094E+00 ( 11.835eV) - 0.4308750E+00 ( 11.725eV) - 0.4055482E+00 ( 11.036eV) - 0.4046588E+00 ( 11.011eV) - 0.3876766E+00 ( 10.549eV) - 0.3518350E+00 ( 9.574eV) - 0.3415495E+00 ( 9.294eV) - 0.3352202E+00 ( 9.122eV) - 0.3301441E+00 ( 8.984eV) - 0.3093531E+00 ( 8.418eV) - 0.3018631E+00 ( 8.214eV) - 0.2981541E+00 ( 8.113eV) - 0.2835394E+00 ( 7.716eV) - 0.2716252E+00 ( 7.391eV) - 0.2519950E+00 ( 6.857eV) - 0.2331229E+00 ( 6.344eV) - 0.2111702E+00 ( 5.746eV) - 0.2010414E+00 ( 5.471eV) - 0.1748348E+00 ( 4.758eV) - 0.1713582E+00 ( 4.663eV) - 0.1691244E+00 ( 4.602eV) - 0.1294337E+00 ( 3.522eV) - -0.7422568E-01 ( -2.020eV) - -0.8136105E-01 ( -2.214eV) - -0.1379733E+00 ( -3.754eV) - -0.1470444E+00 ( -4.001eV) - -0.1587106E+00 ( -4.319eV) - -0.1837030E+00 ( -4.999eV) - -0.1854592E+00 ( -5.047eV) - -0.2343548E+00 ( -6.377eV) - -0.2508529E+00 ( -6.826eV) - -0.2868926E+00 ( -7.807eV) - -0.2994838E+00 ( -8.149eV) - -0.4044727E+00 ( -11.006eV) - - Total PSPW energy : -0.2089069531E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223448E+00 - main loop : 0.539838E+01 - epilogue : 0.400710E-01 - total : 0.566190E+01 - cputime/step: 0.154239E+00 ( 35 evalulations, 15 linesearches) - - -Time spent doing total step - FFTs : 0.456159E-01 0.130331E-02 - dot products : 0.945061E+00 0.270017E-01 - geodesic : 0.982841E+00 0.280812E-01 - ffm_dgemm : 0.193318E+00 0.552337E-02 - fmf_dgemm : 0.762336E+00 0.217810E-01 - m_diagonalize : 0.178967E-01 0.511333E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.124117E+00 0.354620E-02 - local pseudopotentials : 0.785828E-03 0.224522E-04 - non-local pseudopotentials : 0.122951E+01 0.351289E-01 - hartree potentials : 0.458813E-02 0.131089E-03 - ion-ion interaction : 0.590434E+00 0.168695E-01 - structure factors : 0.422504E-01 0.120715E-02 - phase factors : 0.588894E-04 0.168255E-05 - masking and packing : 0.193569E+00 0.553055E-02 - queue fft : 0.167226E+01 0.477788E-01 - queue fft (serial) : 0.906568E+00 0.259020E-01 - queue fft (message passing): 0.636611E+00 0.181889E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:40:46 2011 <<< -warning: line search wanted E= -208.920340 found E= -208.907337 Giving up search, set alpha= 0.01 - - -------- - Step 193 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14325693 5.14793547 3.38927937 - 2 Si 14.0000 3.98130928 6.25090301 6.97761458 - 3 Si 14.0000 1.04610939 10.10117068 4.23216476 - 4 Si 14.0000 4.07845682 1.29766780 6.13472919 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69300442 8.25736003 8.84275065 - 7 Mg 12.0000 4.43156179 3.14147845 1.52414330 - 8 O 8.0000 0.44033195 8.51893011 1.80222725 - 9 O 8.0000 4.68423426 2.87990838 8.56466670 - 10 O 8.0000 3.44425758 7.02947487 4.01008834 - 11 O 8.0000 1.68030863 4.36936362 6.35680561 - 12 O 8.0000 1.57038629 4.62913484 0.57676219 - 13 O 8.0000 3.55417992 6.76970364 9.79013176 - 14 O 8.0000 1.74210029 1.48441186 2.50536153 - 15 O 8.0000 3.38246592 9.91442662 7.86153242 - 16 O 8.0000 4.39855987 10.79199434 3.80310688 - 17 O 8.0000 0.72600633 0.60684415 6.56378707 - 18 O 8.0000 -0.01001924 7.70892191 5.77181403 - 19 O 8.0000 5.13458545 3.68991657 4.59507992 - 20 H 1.0000 4.72492670 7.45607456 2.46616726 - 21 H 1.0000 0.39963951 3.94276393 7.90072669 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.182 gamma= 93.726 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:40:46 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.590 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562577 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:40:49 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154212E+03 -0.16955E-06 0.18730E-04 - 20 -0.2089154215E+03 -0.22615E-08 0.70093E-08 - 30 -0.2089154215E+03 -0.94211E-09 0.19388E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:40:57 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089154215E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245951715E+02 ( 0.46791E+00/electron) - hartree energy : 0.4525497784E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5271103136E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015674701E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488343173E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445797104E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146504857E+01 ( -0.86386E-01/electron) - V_Coul (planewave) : 0.9050995568E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815854062E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490971870E+00 - - orbital energies: - 0.6076602E+00 ( 16.535eV) - 0.5942753E+00 ( 16.171eV) - 0.5827006E+00 ( 15.856eV) - 0.5540417E+00 ( 15.076eV) - 0.5473247E+00 ( 14.894eV) - 0.5290036E+00 ( 14.395eV) - 0.5221504E+00 ( 14.209eV) - 0.5147380E+00 ( 14.007eV) - 0.4889895E+00 ( 13.306eV) - 0.4829962E+00 ( 13.143eV) - 0.4636349E+00 ( 12.616eV) - 0.4616226E+00 ( 12.561eV) - 0.4561133E+00 ( 12.412eV) - 0.4410478E+00 ( 12.002eV) - 0.4346892E+00 ( 11.829eV) - 0.4307836E+00 ( 11.722eV) - 0.4055080E+00 ( 11.035eV) - 0.4046491E+00 ( 11.011eV) - 0.3876123E+00 ( 10.548eV) - 0.3517016E+00 ( 9.570eV) - 0.3415534E+00 ( 9.294eV) - 0.3350562E+00 ( 9.117eV) - 0.3301293E+00 ( 8.983eV) - 0.3093206E+00 ( 8.417eV) - 0.3018304E+00 ( 8.213eV) - 0.2981446E+00 ( 8.113eV) - 0.2834679E+00 ( 7.714eV) - 0.2715533E+00 ( 7.389eV) - 0.2519996E+00 ( 6.857eV) - 0.2329864E+00 ( 6.340eV) - 0.2111764E+00 ( 5.746eV) - 0.2010733E+00 ( 5.472eV) - 0.1746259E+00 ( 4.752eV) - 0.1713981E+00 ( 4.664eV) - 0.1690607E+00 ( 4.600eV) - 0.1293764E+00 ( 3.521eV) - -0.7414047E-01 ( -2.017eV) - -0.8136180E-01 ( -2.214eV) - -0.1379236E+00 ( -3.753eV) - -0.1469735E+00 ( -3.999eV) - -0.1586844E+00 ( -4.318eV) - -0.1836968E+00 ( -4.999eV) - -0.1854510E+00 ( -5.046eV) - -0.2343201E+00 ( -6.376eV) - -0.2508893E+00 ( -6.827eV) - -0.2868616E+00 ( -7.806eV) - -0.2994841E+00 ( -8.149eV) - -0.4044497E+00 ( -11.006eV) - - Total PSPW energy : -0.2089154215E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00137 0.00325 0.00356 ) - 2 Si ( 0.00137 -0.00325 -0.00356 ) - 3 Si ( 0.00333 -0.00167 -0.00551 ) - 4 Si ( -0.00333 0.00167 0.00551 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00093 0.00314 -0.00187 ) - 7 Mg ( 0.00093 -0.00314 0.00187 ) - 8 O ( 0.01422 0.00648 -0.01015 ) - 9 O ( -0.01422 -0.00648 0.01015 ) - 10 O ( 0.00662 0.01368 0.02769 ) - 11 O ( -0.00662 -0.01368 -0.02769 ) - 12 O ( -0.00738 0.00007 0.02200 ) - 13 O ( 0.00738 -0.00007 -0.02200 ) - 14 O ( -0.01062 -0.00414 0.00208 ) - 15 O ( 0.01062 0.00414 -0.00208 ) - 16 O ( -0.01475 0.00673 0.01755 ) - 17 O ( 0.01475 -0.00673 -0.01755 ) - 18 O ( -0.00405 -0.00357 0.00655 ) - 19 O ( 0.00405 0.00357 -0.00655 ) - 20 H ( 0.00339 0.00073 -0.00023 ) - 21 H ( -0.00339 -0.00073 0.00023 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.742439E-01 - |F|/nion = 0.353542E-02 - max|Fatom|= 0.315826E-01 ( 1.624eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03631 0.01796 -0.01413 ) - ( 0.02789 0.03010 -0.00549 ) - ( -0.01619 -0.00341 0.00359 ) - =================================================== - |S| = 0.61977E-01 - pressure = 0.233E-01 au - = 0.687E+01 Mbar - = 0.687E+03 GPa - = 0.678E+07 atm - - - dE/da = 0.03334 - dE/db = 0.02967 - dE/dc = 0.00514 - dE/dalpha = 0.06149 - dE/dbeta = 0.13293 - dE/dgamma = -0.20210 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306633E+01 - main loop : 0.124792E+02 - epilogue : 0.396080E-01 - total : 0.155851E+02 - cputime/step: 0.235457E+00 ( 53 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.951984E-01 0.179620E-02 - dot products : 0.156609E+01 0.295488E-01 - geodesic : 0.131860E+01 0.248792E-01 - ffm_dgemm : 0.279771E+00 0.527870E-02 - fmf_dgemm : 0.110098E+01 0.207733E-01 - m_diagonalize : 0.267341E-01 0.504417E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188260E+00 0.355208E-02 - local pseudopotentials : 0.553441E-02 0.104423E-03 - non-local pseudopotentials : 0.213520E+01 0.402868E-01 - hartree potentials : 0.704312E-02 0.132889E-03 - ion-ion interaction : 0.183055E+01 0.345388E-01 - structure factors : 0.811360E-01 0.153087E-02 - phase factors : 0.488758E-04 0.922185E-06 - masking and packing : 0.302614E+00 0.570970E-02 - queue fft : 0.252234E+01 0.475912E-01 - queue fft (serial) : 0.138085E+01 0.260538E-01 - queue fft (message passing): 0.944631E+00 0.178232E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:41:01 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 193 -208.91542153 4.6D-03 0.26434 0.08299 0.00009 0.00061 13821.4 - ok ok - - Forcing step in negative mode 1 eval=-1.9D+03 grad=-1.8D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.0D+01 grad= 3.5D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.6D+00 grad= 3.0D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.5D-01 grad=-1.4D-02 step= 2.5D-02 - Restricting large step in mode 5 eval= 6.0D-03 step=-6.6D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.40 - Restricting overall step due to uphill motion. alpha= 0.20 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:41:01 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99967977599714 48.00000000000001 3.2022400285569574E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.300 0.630 > - a2=< -0.243 11.241 0.112 > - a3=< -1.264 0.455 9.605 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.668 b= 11.244 c= 9.698 - alpha= 86.582 beta= 92.188 gamma= 93.755 - omega= 723.8 - - density cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1657 waves 1657 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62590034 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:41:04 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088738494E+03 -0.23380E-04 0.44534E-02 - 20 -0.2088738913E+03 -0.28580E-06 0.13036E-05 - 30 -0.2088738918E+03 -0.48977E-08 0.12953E-07 - 40 -0.2088738918E+03 -0.67463E-09 0.14493E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:41:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088738918E+03 ( -0.99464E+01/ion) - total orbital energy: 0.2255914757E+02 ( 0.46998E+00/electron) - hartree energy : 0.4518135993E+02 ( 0.94128E+00/electron) - exc-corr energy : -0.5273013526E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2017043265E+03 ( -0.96050E+01/ion) - - kinetic (planewave) : 0.1488725360E+03 ( 0.31015E+01/electron) - V_local (planewave) : -0.1443773357E+03 ( -0.30079E+01/electron) - V_nl (planewave) : -0.4115990275E+01 ( -0.85750E-01/electron) - V_Coul (planewave) : 0.9036271985E+02 ( 0.18826E+01/electron) - V_xc. (planewave) : -0.6818278235E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8484666939E+00 - - orbital energies: - 0.6091799E+00 ( 16.577eV) - 0.5952908E+00 ( 16.199eV) - 0.5843608E+00 ( 15.901eV) - 0.5551180E+00 ( 15.106eV) - 0.5479067E+00 ( 14.909eV) - 0.5300266E+00 ( 14.423eV) - 0.5245972E+00 ( 14.275eV) - 0.5179299E+00 ( 14.094eV) - 0.4921089E+00 ( 13.391eV) - 0.4852987E+00 ( 13.206eV) - 0.4648484E+00 ( 12.649eV) - 0.4630727E+00 ( 12.601eV) - 0.4592907E+00 ( 12.498eV) - 0.4413908E+00 ( 12.011eV) - 0.4358859E+00 ( 11.861eV) - 0.4313770E+00 ( 11.738eV) - 0.4064118E+00 ( 11.059eV) - 0.4059530E+00 ( 11.047eV) - 0.3887884E+00 ( 10.580eV) - 0.3528404E+00 ( 9.601eV) - 0.3426698E+00 ( 9.325eV) - 0.3357703E+00 ( 9.137eV) - 0.3310392E+00 ( 9.008eV) - 0.3106693E+00 ( 8.454eV) - 0.3033032E+00 ( 8.253eV) - 0.2995411E+00 ( 8.151eV) - 0.2840897E+00 ( 7.731eV) - 0.2719448E+00 ( 7.400eV) - 0.2529658E+00 ( 6.884eV) - 0.2341467E+00 ( 6.372eV) - 0.2124748E+00 ( 5.782eV) - 0.2012890E+00 ( 5.477eV) - 0.1755375E+00 ( 4.777eV) - 0.1718375E+00 ( 4.676eV) - 0.1693837E+00 ( 4.609eV) - 0.1288915E+00 ( 3.507eV) - -0.7356606E-01 ( -2.002eV) - -0.7924199E-01 ( -2.156eV) - -0.1376246E+00 ( -3.745eV) - -0.1467430E+00 ( -3.993eV) - -0.1581802E+00 ( -4.304eV) - -0.1830330E+00 ( -4.981eV) - -0.1848739E+00 ( -5.031eV) - -0.2339434E+00 ( -6.366eV) - -0.2500013E+00 ( -6.803eV) - -0.2865677E+00 ( -7.798eV) - -0.2992790E+00 ( -8.144eV) - -0.4046026E+00 ( -11.010eV) - - Total PSPW energy : -0.2088738918E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307883E+01 - main loop : 0.115379E+02 - epilogue : 0.399430E-01 - total : 0.146567E+02 - cputime/step: 0.147922E+00 ( 78 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.983787E-01 0.126126E-02 - dot products : 0.204273E+01 0.261888E-01 - geodesic : 0.212513E+01 0.272452E-01 - ffm_dgemm : 0.446512E+00 0.572451E-02 - fmf_dgemm : 0.174266E+01 0.223418E-01 - m_diagonalize : 0.416634E-01 0.534146E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276604E+00 0.354620E-02 - local pseudopotentials : 0.576019E-03 0.738486E-05 - non-local pseudopotentials : 0.258689E+01 0.331652E-01 - hartree potentials : 0.102844E-01 0.131852E-03 - ion-ion interaction : 0.118118E+01 0.151434E-01 - structure factors : 0.883923E-01 0.113323E-02 - phase factors : 0.479221E-04 0.614386E-06 - masking and packing : 0.416998E+00 0.534613E-02 - queue fft : 0.370652E+01 0.475195E-01 - queue fft (serial) : 0.200335E+01 0.256840E-01 - queue fft (message passing): 0.142263E+01 0.182389E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:41:16 2011 <<< - Line search: - step= 0.20 grad=-9.5D-03 hess= 1.1D+00 energy= -208.873892 mode=bracket - new step= 0.00 predicted energy= -208.915443 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:41:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563192 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:41:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068366E+03 -0.25128E-04 0.42459E-02 - 20 -0.2089068809E+03 -0.30776E-06 0.13994E-05 - 30 -0.2089068814E+03 -0.55497E-08 0.14490E-07 - 40 -0.2089068815E+03 -0.86497E-09 0.15914E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:41:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089068815E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246324189E+02 ( 0.46798E+00/electron) - hartree energy : 0.4524674256E+02 ( 0.94264E+00/electron) - exc-corr energy : -0.5271005078E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015705385E+03 ( -0.95986E+01/ion) - - kinetic (planewave) : 0.1488153838E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445546465E+03 ( -0.30116E+01/electron) - V_nl (planewave) : -0.4133772023E+01 ( -0.86120E-01/electron) - V_Coul (planewave) : 0.9049348511E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815720849E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490529587E+00 - - orbital energies: - 0.6077422E+00 ( 16.538eV) - 0.5941855E+00 ( 16.169eV) - 0.5826716E+00 ( 15.855eV) - 0.5539276E+00 ( 15.073eV) - 0.5471829E+00 ( 14.890eV) - 0.5290066E+00 ( 14.395eV) - 0.5221474E+00 ( 14.208eV) - 0.5150018E+00 ( 14.014eV) - 0.4893194E+00 ( 13.315eV) - 0.4834831E+00 ( 13.156eV) - 0.4636298E+00 ( 12.616eV) - 0.4617883E+00 ( 12.566eV) - 0.4563230E+00 ( 12.417eV) - 0.4411850E+00 ( 12.005eV) - 0.4348887E+00 ( 11.834eV) - 0.4308654E+00 ( 11.725eV) - 0.4055596E+00 ( 11.036eV) - 0.4046457E+00 ( 11.011eV) - 0.3876717E+00 ( 10.549eV) - 0.3518232E+00 ( 9.574eV) - 0.3415146E+00 ( 9.293eV) - 0.3352100E+00 ( 9.122eV) - 0.3301233E+00 ( 8.983eV) - 0.3093317E+00 ( 8.417eV) - 0.3018455E+00 ( 8.214eV) - 0.2981504E+00 ( 8.113eV) - 0.2835308E+00 ( 7.715eV) - 0.2716118E+00 ( 7.391eV) - 0.2519873E+00 ( 6.857eV) - 0.2331200E+00 ( 6.344eV) - 0.2111400E+00 ( 5.745eV) - 0.2010499E+00 ( 5.471eV) - 0.1748132E+00 ( 4.757eV) - 0.1713570E+00 ( 4.663eV) - 0.1691029E+00 ( 4.602eV) - 0.1294058E+00 ( 3.521eV) - -0.7425198E-01 ( -2.021eV) - -0.8140184E-01 ( -2.215eV) - -0.1379831E+00 ( -3.755eV) - -0.1470343E+00 ( -4.001eV) - -0.1587202E+00 ( -4.319eV) - -0.1837300E+00 ( -5.000eV) - -0.1854861E+00 ( -5.047eV) - -0.2343829E+00 ( -6.378eV) - -0.2508732E+00 ( -6.827eV) - -0.2868822E+00 ( -7.807eV) - -0.2994985E+00 ( -8.150eV) - -0.4044774E+00 ( -11.006eV) - - Total PSPW energy : -0.2089068815E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306854E+01 - main loop : 0.118815E+02 - epilogue : 0.397811E-01 - total : 0.149898E+02 - cputime/step: 0.152327E+00 ( 78 evalulations, 35 linesearches) - - -Time spent doing total step - FFTs : 0.979807E-01 0.125616E-02 - dot products : 0.213394E+01 0.273582E-01 - geodesic : 0.231872E+01 0.297272E-01 - ffm_dgemm : 0.448648E+00 0.575190E-02 - fmf_dgemm : 0.177423E+01 0.227465E-01 - m_diagonalize : 0.419352E-01 0.537631E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.276663E+00 0.354696E-02 - local pseudopotentials : 0.893116E-03 0.114502E-04 - non-local pseudopotentials : 0.270521E+01 0.346821E-01 - hartree potentials : 0.102227E-01 0.131060E-03 - ion-ion interaction : 0.118120E+01 0.151436E-01 - structure factors : 0.875006E-01 0.112180E-02 - phase factors : 0.500679E-04 0.641896E-06 - masking and packing : 0.415644E+00 0.532877E-02 - queue fft : 0.372213E+01 0.477196E-01 - queue fft (serial) : 0.201760E+01 0.258666E-01 - queue fft (message passing): 0.141725E+01 0.181698E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:41:31 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:41:31 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562731 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:41:34 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110017E+03 -0.46394E-07 0.60025E-05 - 20 -0.2089110018E+03 -0.66886E-09 0.21446E-08 - 30 -0.2089110018E+03 -0.41211E-09 0.19409E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:41:42 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110018E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246108200E+02 ( 0.46794E+00/electron) - hartree energy : 0.4525112424E+02 ( 0.94273E+00/electron) - exc-corr energy : -0.5271035739E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015682373E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488237563E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445673812E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4139906440E+01 ( -0.86248E-01/electron) - V_Coul (planewave) : 0.9050224847E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815763515E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490759637E+00 - - orbital energies: - 0.6078375E+00 ( 16.540eV) - 0.5942251E+00 ( 16.170eV) - 0.5827200E+00 ( 15.857eV) - 0.5539830E+00 ( 15.075eV) - 0.5472204E+00 ( 14.891eV) - 0.5290718E+00 ( 14.397eV) - 0.5221448E+00 ( 14.208eV) - 0.5148771E+00 ( 14.011eV) - 0.4891135E+00 ( 13.310eV) - 0.4830086E+00 ( 13.143eV) - 0.4636268E+00 ( 12.616eV) - 0.4616938E+00 ( 12.563eV) - 0.4561405E+00 ( 12.412eV) - 0.4411116E+00 ( 12.003eV) - 0.4348171E+00 ( 11.832eV) - 0.4308668E+00 ( 11.725eV) - 0.4054444E+00 ( 11.033eV) - 0.4046198E+00 ( 11.010eV) - 0.3876448E+00 ( 10.548eV) - 0.3517762E+00 ( 9.572eV) - 0.3415403E+00 ( 9.294eV) - 0.3352039E+00 ( 9.121eV) - 0.3301263E+00 ( 8.983eV) - 0.3093084E+00 ( 8.417eV) - 0.3018490E+00 ( 8.214eV) - 0.2981469E+00 ( 8.113eV) - 0.2835238E+00 ( 7.715eV) - 0.2715756E+00 ( 7.390eV) - 0.2520075E+00 ( 6.858eV) - 0.2330195E+00 ( 6.341eV) - 0.2111407E+00 ( 5.745eV) - 0.2010699E+00 ( 5.471eV) - 0.1747681E+00 ( 4.756eV) - 0.1713501E+00 ( 4.663eV) - 0.1690523E+00 ( 4.600eV) - 0.1294143E+00 ( 3.522eV) - -0.7419708E-01 ( -2.019eV) - -0.8138777E-01 ( -2.215eV) - -0.1379411E+00 ( -3.754eV) - -0.1470058E+00 ( -4.000eV) - -0.1586951E+00 ( -4.318eV) - -0.1837336E+00 ( -5.000eV) - -0.1854775E+00 ( -5.047eV) - -0.2343486E+00 ( -6.377eV) - -0.2508887E+00 ( -6.827eV) - -0.2868632E+00 ( -7.806eV) - -0.2994904E+00 ( -8.150eV) - -0.4044704E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110018E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306731E+01 - main loop : 0.763981E+01 - epilogue : 0.399671E-01 - total : 0.107471E+02 - cputime/step: 0.149800E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.651305E-01 0.127707E-02 - dot products : 0.130866E+01 0.256601E-01 - geodesic : 0.127849E+01 0.250684E-01 - ffm_dgemm : 0.269090E+00 0.527628E-02 - fmf_dgemm : 0.107392E+01 0.210572E-01 - m_diagonalize : 0.250778E-01 0.491722E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.181090E+00 0.355078E-02 - local pseudopotentials : 0.635147E-03 0.124539E-04 - non-local pseudopotentials : 0.178159E+01 0.349332E-01 - hartree potentials : 0.635219E-02 0.124553E-03 - ion-ion interaction : 0.885514E+00 0.173630E-01 - structure factors : 0.623908E-01 0.122335E-02 - phase factors : 0.519753E-04 0.101912E-05 - masking and packing : 0.278116E+00 0.545325E-02 - queue fft : 0.242570E+01 0.475627E-01 - queue fft (serial) : 0.131167E+01 0.257190E-01 - queue fft (message passing): 0.925065E+00 0.181385E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:41:42 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:41:42 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562424 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:41:45 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154107E+03 -0.70380E-07 0.64234E-05 - 20 -0.2089154108E+03 -0.10698E-08 0.28533E-08 - 30 -0.2089154108E+03 -0.64530E-09 0.24993E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:41:52 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089154108E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245900067E+02 ( 0.46790E+00/electron) - hartree energy : 0.4525517402E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271087964E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015667028E+03 ( -0.95984E+01/ion) - - kinetic (planewave) : 0.1488335098E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445801814E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146330880E+01 ( -0.86382E-01/electron) - V_Coul (planewave) : 0.9051034804E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815834498E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490998385E+00 - - orbital energies: - 0.6076526E+00 ( 16.535eV) - 0.5942672E+00 ( 16.171eV) - 0.5826915E+00 ( 15.856eV) - 0.5540354E+00 ( 15.076eV) - 0.5473190E+00 ( 14.893eV) - 0.5289962E+00 ( 14.395eV) - 0.5221364E+00 ( 14.208eV) - 0.5147243E+00 ( 14.006eV) - 0.4889853E+00 ( 13.306eV) - 0.4829915E+00 ( 13.143eV) - 0.4636281E+00 ( 12.616eV) - 0.4616146E+00 ( 12.561eV) - 0.4561004E+00 ( 12.411eV) - 0.4410475E+00 ( 12.002eV) - 0.4346830E+00 ( 11.828eV) - 0.4307818E+00 ( 11.722eV) - 0.4055043E+00 ( 11.034eV) - 0.4046434E+00 ( 11.011eV) - 0.3876065E+00 ( 10.547eV) - 0.3516979E+00 ( 9.570eV) - 0.3415467E+00 ( 9.294eV) - 0.3350546E+00 ( 9.117eV) - 0.3301246E+00 ( 8.983eV) - 0.3093128E+00 ( 8.417eV) - 0.3018234E+00 ( 8.213eV) - 0.2981353E+00 ( 8.113eV) - 0.2834662E+00 ( 7.714eV) - 0.2715517E+00 ( 7.389eV) - 0.2519954E+00 ( 6.857eV) - 0.2329828E+00 ( 6.340eV) - 0.2111694E+00 ( 5.746eV) - 0.2010709E+00 ( 5.471eV) - 0.1746221E+00 ( 4.752eV) - 0.1713940E+00 ( 4.664eV) - 0.1690592E+00 ( 4.600eV) - 0.1293784E+00 ( 3.521eV) - -0.7414531E-01 ( -2.018eV) - -0.8137549E-01 ( -2.214eV) - -0.1379269E+00 ( -3.753eV) - -0.1469767E+00 ( -3.999eV) - -0.1586887E+00 ( -4.318eV) - -0.1837026E+00 ( -4.999eV) - -0.1854564E+00 ( -5.047eV) - -0.2343236E+00 ( -6.376eV) - -0.2508961E+00 ( -6.827eV) - -0.2868648E+00 ( -7.806eV) - -0.2994871E+00 ( -8.150eV) - -0.4044506E+00 ( -11.006eV) - - Total PSPW energy : -0.2089154108E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306752E+01 - main loop : 0.771394E+01 - epilogue : 0.401850E-01 - total : 0.108216E+02 - cputime/step: 0.151254E+00 ( 51 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.648508E-01 0.127158E-02 - dot products : 0.137695E+01 0.269991E-01 - geodesic : 0.138488E+01 0.271545E-01 - ffm_dgemm : 0.268329E+00 0.526135E-02 - fmf_dgemm : 0.105280E+01 0.206430E-01 - m_diagonalize : 0.252061E-01 0.494237E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180879E+00 0.354665E-02 - local pseudopotentials : 0.629187E-03 0.123370E-04 - non-local pseudopotentials : 0.176468E+01 0.346015E-01 - hartree potentials : 0.664496E-02 0.130293E-03 - ion-ion interaction : 0.885595E+00 0.173646E-01 - structure factors : 0.628493E-01 0.123234E-02 - phase factors : 0.500679E-04 0.981724E-06 - masking and packing : 0.276703E+00 0.542555E-02 - queue fft : 0.240292E+01 0.471161E-01 - queue fft (serial) : 0.130651E+01 0.256178E-01 - queue fft (message passing): 0.907133E+00 0.177869E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:41:52 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:41:52 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995930855265 48.00000000000000 4.0691447345864162E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562731 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:41:56 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110024E+03 -0.60748E-07 0.61265E-05 - 20 -0.2089110025E+03 -0.75006E-09 0.22680E-08 - 30 -0.2089110025E+03 -0.49472E-09 0.18672E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:42:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110025E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246107659E+02 ( 0.46794E+00/electron) - hartree energy : 0.4525110686E+02 ( 0.94273E+00/electron) - exc-corr energy : -0.5271035551E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015682496E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488237452E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445673490E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4139900489E+01 ( -0.86248E-01/electron) - V_Coul (planewave) : 0.9050221372E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815763289E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490759888E+00 - - orbital energies: - 0.6078369E+00 ( 16.540eV) - 0.5942250E+00 ( 16.170eV) - 0.5827198E+00 ( 15.857eV) - 0.5539832E+00 ( 15.075eV) - 0.5472204E+00 ( 14.891eV) - 0.5290719E+00 ( 14.397eV) - 0.5221449E+00 ( 14.208eV) - 0.5148769E+00 ( 14.011eV) - 0.4891133E+00 ( 13.310eV) - 0.4830085E+00 ( 13.143eV) - 0.4636265E+00 ( 12.616eV) - 0.4616936E+00 ( 12.563eV) - 0.4561408E+00 ( 12.412eV) - 0.4411120E+00 ( 12.003eV) - 0.4348168E+00 ( 11.832eV) - 0.4308670E+00 ( 11.725eV) - 0.4054443E+00 ( 11.033eV) - 0.4046196E+00 ( 11.010eV) - 0.3876444E+00 ( 10.548eV) - 0.3517765E+00 ( 9.572eV) - 0.3415403E+00 ( 9.294eV) - 0.3352038E+00 ( 9.121eV) - 0.3301262E+00 ( 8.983eV) - 0.3093089E+00 ( 8.417eV) - 0.3018486E+00 ( 8.214eV) - 0.2981464E+00 ( 8.113eV) - 0.2835236E+00 ( 7.715eV) - 0.2715761E+00 ( 7.390eV) - 0.2520071E+00 ( 6.858eV) - 0.2330194E+00 ( 6.341eV) - 0.2111404E+00 ( 5.745eV) - 0.2010693E+00 ( 5.471eV) - 0.1747684E+00 ( 4.756eV) - 0.1713494E+00 ( 4.663eV) - 0.1690527E+00 ( 4.600eV) - 0.1294149E+00 ( 3.522eV) - -0.7419710E-01 ( -2.019eV) - -0.8138772E-01 ( -2.215eV) - -0.1379409E+00 ( -3.754eV) - -0.1470059E+00 ( -4.000eV) - -0.1586953E+00 ( -4.318eV) - -0.1837337E+00 ( -5.000eV) - -0.1854772E+00 ( -5.047eV) - -0.2343487E+00 ( -6.377eV) - -0.2508888E+00 ( -6.827eV) - -0.2868635E+00 ( -7.806eV) - -0.2994903E+00 ( -8.150eV) - -0.4044704E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110025E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.309099E+01 - main loop : 0.742632E+01 - epilogue : 0.403092E-01 - total : 0.105576E+02 - cputime/step: 0.151558E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.627866E-01 0.128136E-02 - dot products : 0.127703E+01 0.260619E-01 - geodesic : 0.125758E+01 0.256650E-01 - ffm_dgemm : 0.268553E+00 0.548067E-02 - fmf_dgemm : 0.105405E+01 0.215112E-01 - m_diagonalize : 0.253057E-01 0.516444E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173608E+00 0.354302E-02 - local pseudopotentials : 0.636816E-03 0.129962E-04 - non-local pseudopotentials : 0.172103E+01 0.351230E-01 - hartree potentials : 0.614810E-02 0.125471E-03 - ion-ion interaction : 0.885829E+00 0.180781E-01 - structure factors : 0.613496E-01 0.125203E-02 - phase factors : 0.550747E-04 0.112397E-05 - masking and packing : 0.267292E+00 0.545494E-02 - queue fft : 0.232562E+01 0.474617E-01 - queue fft (serial) : 0.125855E+01 0.256846E-01 - queue fft (message passing): 0.885847E+00 0.180785E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:42:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:42:03 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562731 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:42:03 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089110040E+03 -0.41240E-10 0.50281E-08 - 20 -0.2089110040E+03 -0.19426E-10 0.21320E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:42:08 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089110040E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246108219E+02 ( 0.46794E+00/electron) - hartree energy : 0.4525108941E+02 ( 0.94273E+00/electron) - exc-corr energy : -0.5271035463E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015682743E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488237478E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445673113E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4139900964E+01 ( -0.86248E-01/electron) - V_Coul (planewave) : 0.9050217883E+02 ( 0.18855E+01/electron) - V_xc. (planewave) : -0.6815763216E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490759538E+00 - - orbital energies: - 0.6078367E+00 ( 16.540eV) - 0.5942250E+00 ( 16.170eV) - 0.5827192E+00 ( 15.857eV) - 0.5539840E+00 ( 15.075eV) - 0.5472205E+00 ( 14.891eV) - 0.5290721E+00 ( 14.397eV) - 0.5221451E+00 ( 14.208eV) - 0.5148761E+00 ( 14.011eV) - 0.4891132E+00 ( 13.310eV) - 0.4830086E+00 ( 13.143eV) - 0.4636260E+00 ( 12.616eV) - 0.4616938E+00 ( 12.563eV) - 0.4561409E+00 ( 12.412eV) - 0.4411130E+00 ( 12.003eV) - 0.4348164E+00 ( 11.832eV) - 0.4308676E+00 ( 11.725eV) - 0.4054441E+00 ( 11.033eV) - 0.4046189E+00 ( 11.010eV) - 0.3876438E+00 ( 10.548eV) - 0.3517769E+00 ( 9.572eV) - 0.3415405E+00 ( 9.294eV) - 0.3352038E+00 ( 9.121eV) - 0.3301261E+00 ( 8.983eV) - 0.3093101E+00 ( 8.417eV) - 0.3018485E+00 ( 8.214eV) - 0.2981451E+00 ( 8.113eV) - 0.2835234E+00 ( 7.715eV) - 0.2715771E+00 ( 7.390eV) - 0.2520066E+00 ( 6.858eV) - 0.2330190E+00 ( 6.341eV) - 0.2111403E+00 ( 5.745eV) - 0.2010678E+00 ( 5.471eV) - 0.1747695E+00 ( 4.756eV) - 0.1713489E+00 ( 4.663eV) - 0.1690538E+00 ( 4.600eV) - 0.1294165E+00 ( 3.522eV) - -0.7419679E-01 ( -2.019eV) - -0.8138822E-01 ( -2.215eV) - -0.1379406E+00 ( -3.754eV) - -0.1470062E+00 ( -4.000eV) - -0.1586956E+00 ( -4.318eV) - -0.1837331E+00 ( -5.000eV) - -0.1854763E+00 ( -5.047eV) - -0.2343480E+00 ( -6.377eV) - -0.2508887E+00 ( -6.827eV) - -0.2868645E+00 ( -7.806eV) - -0.2994898E+00 ( -8.150eV) - -0.4044700E+00 ( -11.006eV) - - Total PSPW energy : -0.2089110040E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223677E+00 - main loop : 0.437386E+01 - epilogue : 0.398550E-01 - total : 0.463740E+01 - cputime/step: 0.156209E+00 ( 28 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.369799E-01 0.132071E-02 - dot products : 0.741898E+00 0.264964E-01 - geodesic : 0.707523E+00 0.252687E-01 - ffm_dgemm : 0.141736E+00 0.506201E-02 - fmf_dgemm : 0.558508E+00 0.199467E-01 - m_diagonalize : 0.134797E-01 0.481418E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.992856E-01 0.354591E-02 - local pseudopotentials : 0.614882E-03 0.219601E-04 - non-local pseudopotentials : 0.100617E+01 0.359348E-01 - hartree potentials : 0.347042E-02 0.123944E-03 - ion-ion interaction : 0.590876E+00 0.211027E-01 - structure factors : 0.391371E-01 0.139775E-02 - phase factors : 0.631809E-04 0.225646E-05 - masking and packing : 0.158376E+00 0.565629E-02 - queue fft : 0.133303E+01 0.476082E-01 - queue fft (serial) : 0.720210E+00 0.257218E-01 - queue fft (message passing): 0.509243E+00 0.181873E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:42:08 2011 <<< -warning: line search wanted E= -208.915443 found E= -208.906881 Giving up search, set alpha= 0.00 - - -------- - Step 194 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14325958 5.14795951 3.38927317 - 2 Si 14.0000 3.98130567 6.25087112 6.97756484 - 3 Si 14.0000 1.04611827 10.10116527 4.23213041 - 4 Si 14.0000 4.07844699 1.29766537 6.13470759 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69301278 8.25734397 8.84269167 - 7 Mg 12.0000 4.43155247 3.14148666 1.52414634 - 8 O 8.0000 0.44033708 8.51892748 1.80219712 - 9 O 8.0000 4.68422817 2.87990315 8.56464089 - 10 O 8.0000 3.44428605 7.02948259 4.01006093 - 11 O 8.0000 1.68027920 4.36934805 6.35677708 - 12 O 8.0000 1.57038378 4.62914372 0.57679033 - 13 O 8.0000 3.55418147 6.76968691 9.79004768 - 14 O 8.0000 1.74207873 1.48441725 2.50535794 - 15 O 8.0000 3.38248652 9.91441338 7.86148007 - 16 O 8.0000 4.39852127 10.79200895 3.80309100 - 17 O 8.0000 0.72604398 0.60682168 6.56374700 - 18 O 8.0000 -0.01001404 7.70890763 5.77178387 - 19 O 8.0000 5.13457929 3.68992300 4.59505414 - 20 H 1.0000 4.72493238 7.45605431 2.46614186 - 21 H 1.0000 0.39963287 3.94277632 7.90069615 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:42:08 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562654 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:42:11 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089154268E+03 -0.64261E-07 0.58927E-05 - 20 -0.2089154269E+03 -0.91222E-09 0.26008E-08 - 30 -0.2089154269E+03 -0.61888E-09 0.24536E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:42:18 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089154269E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245976592E+02 ( 0.46791E+00/electron) - hartree energy : 0.4525486969E+02 ( 0.94281E+00/electron) - exc-corr energy : -0.5271110535E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015678537E+03 ( -0.95985E+01/ion) - - kinetic (planewave) : 0.1488347170E+03 ( 0.31007E+01/electron) - V_local (planewave) : -0.1445794637E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4146590740E+01 ( -0.86387E-01/electron) - V_Coul (planewave) : 0.9050973937E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815863596E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490959208E+00 - - orbital energies: - 0.6076635E+00 ( 16.535eV) - 0.5942794E+00 ( 16.171eV) - 0.5827050E+00 ( 15.856eV) - 0.5540447E+00 ( 15.076eV) - 0.5473274E+00 ( 14.894eV) - 0.5290072E+00 ( 14.395eV) - 0.5221572E+00 ( 14.209eV) - 0.5147447E+00 ( 14.007eV) - 0.4889915E+00 ( 13.306eV) - 0.4829983E+00 ( 13.143eV) - 0.4636380E+00 ( 12.616eV) - 0.4616265E+00 ( 12.562eV) - 0.4561197E+00 ( 12.412eV) - 0.4410478E+00 ( 12.002eV) - 0.4346920E+00 ( 11.829eV) - 0.4307841E+00 ( 11.722eV) - 0.4055097E+00 ( 11.035eV) - 0.4046518E+00 ( 11.011eV) - 0.3876152E+00 ( 10.548eV) - 0.3517034E+00 ( 9.570eV) - 0.3415566E+00 ( 9.294eV) - 0.3350570E+00 ( 9.117eV) - 0.3301313E+00 ( 8.983eV) - 0.3093245E+00 ( 8.417eV) - 0.3018339E+00 ( 8.213eV) - 0.2981491E+00 ( 8.113eV) - 0.2834687E+00 ( 7.714eV) - 0.2715540E+00 ( 7.389eV) - 0.2520014E+00 ( 6.857eV) - 0.2329883E+00 ( 6.340eV) - 0.2111800E+00 ( 5.747eV) - 0.2010746E+00 ( 5.472eV) - 0.1746279E+00 ( 4.752eV) - 0.1714005E+00 ( 4.664eV) - 0.1690613E+00 ( 4.600eV) - 0.1293755E+00 ( 3.521eV) - -0.7413838E-01 ( -2.017eV) - -0.8135503E-01 ( -2.214eV) - -0.1379223E+00 ( -3.753eV) - -0.1469722E+00 ( -3.999eV) - -0.1586825E+00 ( -4.318eV) - -0.1836938E+00 ( -4.999eV) - -0.1854482E+00 ( -5.046eV) - -0.2343187E+00 ( -6.376eV) - -0.2508858E+00 ( -6.827eV) - -0.2868600E+00 ( -7.806eV) - -0.2994827E+00 ( -8.149eV) - -0.4044492E+00 ( -11.006eV) - - Total PSPW energy : -0.2089154269E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( -0.00138 0.00325 0.00357 ) - 2 Si ( 0.00138 -0.00325 -0.00357 ) - 3 Si ( 0.00332 -0.00167 -0.00550 ) - 4 Si ( -0.00332 0.00167 0.00550 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00093 0.00314 -0.00187 ) - 7 Mg ( 0.00093 -0.00314 0.00187 ) - 8 O ( 0.01422 0.00649 -0.01015 ) - 9 O ( -0.01422 -0.00649 0.01015 ) - 10 O ( 0.00660 0.01367 0.02769 ) - 11 O ( -0.00660 -0.01367 -0.02769 ) - 12 O ( -0.00738 0.00007 0.02198 ) - 13 O ( 0.00738 -0.00007 -0.02198 ) - 14 O ( -0.01061 -0.00414 0.00207 ) - 15 O ( 0.01061 0.00414 -0.00207 ) - 16 O ( -0.01474 0.00673 0.01754 ) - 17 O ( 0.01474 -0.00673 -0.01754 ) - 18 O ( -0.00405 -0.00356 0.00654 ) - 19 O ( 0.00405 0.00356 -0.00654 ) - 20 H ( 0.00339 0.00073 -0.00023 ) - 21 H ( -0.00339 -0.00073 0.00023 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.742114E-01 - |F|/nion = 0.353388E-02 - max|Fatom|= 0.315779E-01 ( 1.624eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03630 0.01796 -0.01413 ) - ( 0.02789 0.03009 -0.00549 ) - ( -0.01620 -0.00341 0.00356 ) - =================================================== - |S| = 0.61970E-01 - pressure = 0.233E-01 au - = 0.686E+01 Mbar - = 0.686E+03 GPa - = 0.677E+07 atm - - - dE/da = 0.03333 - dE/db = 0.02966 - dE/dc = 0.00510 - dE/dalpha = 0.06148 - dE/dbeta = 0.13297 - dE/dgamma = -0.20211 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307871E+01 - main loop : 0.122404E+02 - epilogue : 0.398140E-01 - total : 0.153589E+02 - cputime/step: 0.244808E+00 ( 50 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.922556E-01 0.184511E-02 - dot products : 0.155268E+01 0.310536E-01 - geodesic : 0.136678E+01 0.273357E-01 - ffm_dgemm : 0.267093E+00 0.534186E-02 - fmf_dgemm : 0.104583E+01 0.209165E-01 - m_diagonalize : 0.251334E-01 0.502667E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177526E+00 0.355051E-02 - local pseudopotentials : 0.514913E-02 0.102983E-03 - non-local pseudopotentials : 0.204353E+01 0.408707E-01 - hartree potentials : 0.669432E-02 0.133886E-03 - ion-ion interaction : 0.183030E+01 0.366059E-01 - structure factors : 0.794380E-01 0.158876E-02 - phase factors : 0.519753E-04 0.103951E-05 - masking and packing : 0.288182E+00 0.576365E-02 - queue fft : 0.238435E+01 0.476870E-01 - queue fft (serial) : 0.130485E+01 0.260971E-01 - queue fft (message passing): 0.894576E+00 0.178915E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:42:23 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 194 -208.91542688 -5.4D-06 0.26439 0.08296 0.00001 0.00006 13903.2 - ok ok - - Forcing step in negative mode 1 eval=-1.9D+03 grad=-1.8D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.0D+01 grad= 3.6D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.6D+00 grad= 3.0D-02 step=-9.0D-03 - Taking step in negative mode 4 eval=-5.5D-01 grad=-1.4D-02 step= 2.5D-02 - Restricting large step in mode 5 eval= 5.5D-03 step=-6.6D-01 new=-3.0D-01 - Restricting overall step due to large component. alpha= 0.40 - Restricting overall step due to uphill motion. alpha= 0.36 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:42:23 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99938904759993 48.00000000000000 6.1095240007347229E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.629 -0.307 0.630 > - a2=< -0.247 11.239 0.113 > - a3=< -1.259 0.456 9.552 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.650 > - lattice: a= 6.666 b= 11.242 c= 9.646 - alpha= 86.559 beta= 92.205 gamma= 93.839 - omega= 719.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1650 waves 1650 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62660455 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:42:26 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088576228E+03 -0.79947E-04 0.14932E-01 - 20 -0.2088577637E+03 -0.92671E-06 0.46439E-05 - 30 -0.2088577654E+03 -0.14350E-07 0.40519E-07 - 40 -0.2088577654E+03 -0.78357E-09 0.53760E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:42:38 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088577654E+03 ( -0.99456E+01/ion) - total orbital energy: 0.2282494798E+02 ( 0.47552E+00/electron) - hartree energy : 0.4506324751E+02 ( 0.93882E+00/electron) - exc-corr energy : -0.5279327331E+02 ( -0.10999E+01/electron) - ion-ion energy : -0.2020902847E+03 ( -0.96233E+01/ion) - - kinetic (planewave) : 0.1491715493E+03 ( 0.31077E+01/electron) - V_local (planewave) : -0.1440612323E+03 ( -0.30013E+01/electron) - V_nl (planewave) : -0.4147771978E+01 ( -0.86412E-01/electron) - V_Coul (planewave) : 0.9012649502E+02 ( 0.18776E+01/electron) - V_xc. (planewave) : -0.6826409209E+02 ( -0.14222E+01/electron) - Virial Coefficient : -0.8469885974E+00 - - orbital energies: - 0.6128317E+00 ( 16.676eV) - 0.5989526E+00 ( 16.298eV) - 0.5881419E+00 ( 16.004eV) - 0.5581272E+00 ( 15.188eV) - 0.5513476E+00 ( 15.003eV) - 0.5333456E+00 ( 14.513eV) - 0.5294945E+00 ( 14.408eV) - 0.5223396E+00 ( 14.214eV) - 0.4955187E+00 ( 13.484eV) - 0.4884027E+00 ( 13.290eV) - 0.4679164E+00 ( 12.733eV) - 0.4665770E+00 ( 12.696eV) - 0.4643007E+00 ( 12.634eV) - 0.4443784E+00 ( 12.092eV) - 0.4387345E+00 ( 11.939eV) - 0.4335695E+00 ( 11.798eV) - 0.4091363E+00 ( 11.133eV) - 0.4090708E+00 ( 11.131eV) - 0.3918602E+00 ( 10.663eV) - 0.3553919E+00 ( 9.671eV) - 0.3457411E+00 ( 9.408eV) - 0.3378656E+00 ( 9.194eV) - 0.3333739E+00 ( 9.072eV) - 0.3143118E+00 ( 8.553eV) - 0.3068842E+00 ( 8.351eV) - 0.3028669E+00 ( 8.241eV) - 0.2856625E+00 ( 7.773eV) - 0.2737743E+00 ( 7.450eV) - 0.2554550E+00 ( 6.951eV) - 0.2364036E+00 ( 6.433eV) - 0.2152026E+00 ( 5.856eV) - 0.2029897E+00 ( 5.524eV) - 0.1773122E+00 ( 4.825eV) - 0.1740184E+00 ( 4.735eV) - 0.1708925E+00 ( 4.650eV) - 0.1297386E+00 ( 3.530eV) - -0.7147008E-01 ( -1.945eV) - -0.7487769E-01 ( -2.038eV) - -0.1356676E+00 ( -3.692eV) - -0.1442029E+00 ( -3.924eV) - -0.1561629E+00 ( -4.249eV) - -0.1803054E+00 ( -4.906eV) - -0.1819657E+00 ( -4.952eV) - -0.2318831E+00 ( -6.310eV) - -0.2467779E+00 ( -6.715eV) - -0.2848740E+00 ( -7.752eV) - -0.2977257E+00 ( -8.102eV) - -0.4035436E+00 ( -10.981eV) - - Total PSPW energy : -0.2088577654E+03 + 0.3367007E+00 ( 9.162eV) + 0.3183694E+00 ( 8.663eV) + 0.3135359E+00 ( 8.532eV) + 0.2931669E+00 ( 7.978eV) + 0.2891827E+00 ( 7.869eV) + 0.2836960E+00 ( 7.720eV) + 0.2610105E+00 ( 7.103eV) + 0.2488198E+00 ( 6.771eV) + 0.2243193E+00 ( 6.104eV) + 0.2040977E+00 ( 5.554eV) + 0.1805465E+00 ( 4.913eV) + 0.1769583E+00 ( 4.815eV) + 0.1385397E+00 ( 3.770eV) + 0.1373528E+00 ( 3.738eV) + 0.8868014E-01 ( 2.413eV) + -0.5186189E-01 ( -1.411eV) + -0.9445240E-01 ( -2.570eV) + -0.1391734E+00 ( -3.787eV) + -0.1467199E+00 ( -3.992eV) + -0.1737187E+00 ( -4.727eV) + -0.1761818E+00 ( -4.794eV) + -0.1846121E+00 ( -5.024eV) + -0.2271358E+00 ( -6.181eV) + -0.2658388E+00 ( -7.234eV) + -0.3076836E+00 ( -8.373eV) + -0.3329302E+00 ( -9.060eV) + -0.4281536E+00 ( -11.651eV) + + Total PSPW energy : -0.2087757153E+03 === Spin Contamination === @@ -275860,1398 +70362,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au cputime in seconds prologue : 0.307788E+01 - main loop : 0.124042E+02 - epilogue : 0.400391E-01 - total : 0.155221E+02 - cputime/step: 0.147669E+00 ( 84 evalulations, 37 linesearches) + main loop : 0.106978E+02 + epilogue : 0.376570E-01 + total : 0.138134E+02 + cputime/step: 0.152826E+00 ( 70 evalulations, 30 linesearches) Time spent doing total step - FFTs : 0.105365E+00 0.125434E-02 - dot products : 0.223550E+01 0.266131E-01 - geodesic : 0.239968E+01 0.285676E-01 - ffm_dgemm : 0.470547E+00 0.560175E-02 - fmf_dgemm : 0.187410E+01 0.223107E-01 - m_diagonalize : 0.441623E-01 0.525741E-03 + FFTs : 0.864284E-01 0.123469E-02 + dot products : 0.210584E+01 0.300835E-01 + geodesic : 0.191531E+01 0.273616E-01 + ffm_dgemm : 0.370694E+00 0.529563E-02 + fmf_dgemm : 0.156241E+01 0.223202E-01 + m_diagonalize : 0.354002E-01 0.505716E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.298151E+00 0.354942E-02 - local pseudopotentials : 0.716925E-03 0.853482E-05 - non-local pseudopotentials : 0.278812E+01 0.331919E-01 - hartree potentials : 0.106161E-01 0.126382E-03 - ion-ion interaction : 0.118094E+01 0.140588E-01 - structure factors : 0.898492E-01 0.106963E-02 - phase factors : 0.510216E-04 0.607400E-06 - masking and packing : 0.446613E+00 0.531683E-02 - queue fft : 0.396030E+01 0.471465E-01 - queue fft (serial) : 0.215489E+01 0.256534E-01 - queue fft (message passing): 0.151649E+01 0.180534E-01 + exchange correlation : 0.246907E+00 0.352725E-02 + local pseudopotentials : 0.666857E-03 0.952653E-05 + non-local pseudopotentials : 0.277434E+01 0.396335E-01 + hartree potentials : 0.107043E-01 0.152918E-03 + ion-ion interaction : 0.885658E+00 0.126523E-01 + structure factors : 0.787952E-01 0.112565E-02 + phase factors : 0.567436E-04 0.810623E-06 + masking and packing : 0.321349E+00 0.459071E-02 + queue fft : 0.320726E+01 0.458180E-01 + queue fft (serial) : 0.174307E+01 0.249010E-01 + queue fft (message passing): 0.119812E+01 0.171161E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:42:39 2011 <<< - Line search: - step= 0.36 grad=-1.1D-02 hess= 4.6D-01 energy= -208.857765 mode=bracket - new step= 0.01 predicted energy= -208.915488 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:42:39 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.716 - alpha= 86.589 beta= 92.183 gamma= 93.730 - omega= 725.2 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62565830 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:42:42 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089049943E+03 -0.84158E-04 0.14000E-01 - 20 -0.2089051407E+03 -0.99348E-06 0.48783E-05 - 30 -0.2089051426E+03 -0.15867E-07 0.44586E-07 - 40 -0.2089051426E+03 -0.91262E-09 0.60271E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:42:54 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089051426E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2247263220E+02 ( 0.46818E+00/electron) - hartree energy : 0.4524108833E+02 ( 0.94252E+00/electron) - exc-corr energy : -0.5271207080E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015844126E+03 ( -0.95993E+01/ion) - - kinetic (planewave) : 0.1488217317E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445396533E+03 ( -0.30112E+01/electron) - V_nl (planewave) : -0.4131825878E+01 ( -0.86080E-01/electron) - V_Coul (planewave) : 0.9048217665E+02 ( 0.18850E+01/electron) - V_xc. (planewave) : -0.6815979692E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8489962995E+00 - - orbital energies: - 0.6078463E+00 ( 16.540eV) - 0.5943100E+00 ( 16.172eV) - 0.5828489E+00 ( 15.860eV) - 0.5540525E+00 ( 15.077eV) - 0.5473410E+00 ( 14.894eV) - 0.5291196E+00 ( 14.398eV) - 0.5223183E+00 ( 14.213eV) - 0.5151584E+00 ( 14.018eV) - 0.4894104E+00 ( 13.318eV) - 0.4836236E+00 ( 13.160eV) - 0.4637359E+00 ( 12.619eV) - 0.4620361E+00 ( 12.573eV) - 0.4565278E+00 ( 12.423eV) - 0.4412571E+00 ( 12.007eV) - 0.4349707E+00 ( 11.836eV) - 0.4309421E+00 ( 11.727eV) - 0.4056660E+00 ( 11.039eV) - 0.4048768E+00 ( 11.017eV) - 0.3877827E+00 ( 10.552eV) - 0.3519204E+00 ( 9.576eV) - 0.3416020E+00 ( 9.296eV) - 0.3352637E+00 ( 9.123eV) - 0.3301996E+00 ( 8.985eV) - 0.3094533E+00 ( 8.421eV) - 0.3019388E+00 ( 8.216eV) - 0.2983319E+00 ( 8.118eV) - 0.2835709E+00 ( 7.716eV) - 0.2716633E+00 ( 7.392eV) - 0.2520457E+00 ( 6.859eV) - 0.2331937E+00 ( 6.346eV) - 0.2112201E+00 ( 5.748eV) - 0.2011047E+00 ( 5.472eV) - 0.1748594E+00 ( 4.758eV) - 0.1714527E+00 ( 4.666eV) - 0.1691467E+00 ( 4.603eV) - 0.1294196E+00 ( 3.522eV) - -0.7417962E-01 ( -2.019eV) - -0.8124161E-01 ( -2.211eV) - -0.1379315E+00 ( -3.753eV) - -0.1469689E+00 ( -3.999eV) - -0.1586687E+00 ( -4.318eV) - -0.1836518E+00 ( -4.997eV) - -0.1853976E+00 ( -5.045eV) - -0.2343244E+00 ( -6.376eV) - -0.2507765E+00 ( -6.824eV) - -0.2868355E+00 ( -7.805eV) - -0.2994610E+00 ( -8.149eV) - -0.4044574E+00 ( -11.006eV) - - Total PSPW energy : -0.2089051426E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306926E+01 - main loop : 0.125372E+02 - epilogue : 0.403230E-01 - total : 0.156468E+02 - cputime/step: 0.147496E+00 ( 85 evalulations, 37 linesearches) - - -Time spent doing total step - FFTs : 0.106745E+00 0.125582E-02 - dot products : 0.226556E+01 0.266536E-01 - geodesic : 0.237740E+01 0.279694E-01 - ffm_dgemm : 0.474122E+00 0.557790E-02 - fmf_dgemm : 0.186538E+01 0.219456E-01 - m_diagonalize : 0.441444E-01 0.519346E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.301512E+00 0.354721E-02 - local pseudopotentials : 0.602007E-03 0.708243E-05 - non-local pseudopotentials : 0.282739E+01 0.332635E-01 - hartree potentials : 0.107479E-01 0.126446E-03 - ion-ion interaction : 0.118092E+01 0.138931E-01 - structure factors : 0.907090E-01 0.106716E-02 - phase factors : 0.507832E-04 0.597449E-06 - masking and packing : 0.452411E+00 0.532248E-02 - queue fft : 0.403993E+01 0.475286E-01 - queue fft (serial) : 0.219570E+01 0.258318E-01 - queue fft (message passing): 0.155282E+01 0.182684E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:42:54 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:42:54 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563449 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:42:57 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068769E+03 -0.74541E-07 0.94606E-05 - 20 -0.2089068770E+03 -0.89970E-09 0.35915E-08 - 30 -0.2089068770E+03 -0.62794E-09 0.37096E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:43:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089068770E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246424530E+02 ( 0.46801E+00/electron) - hartree energy : 0.4524634645E+02 ( 0.94263E+00/electron) - exc-corr energy : -0.5271025797E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015719941E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488164335E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445534755E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4133929440E+01 ( -0.86124E-01/electron) - V_Coul (planewave) : 0.9049269291E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815747619E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490472808E+00 - - orbital energies: - 0.6077530E+00 ( 16.538eV) - 0.5941989E+00 ( 16.169eV) - 0.5826829E+00 ( 15.856eV) - 0.5539388E+00 ( 15.074eV) - 0.5471969E+00 ( 14.890eV) - 0.5290168E+00 ( 14.395eV) - 0.5221541E+00 ( 14.209eV) - 0.5150086E+00 ( 14.014eV) - 0.4893369E+00 ( 13.316eV) - 0.4834964E+00 ( 13.157eV) - 0.4636380E+00 ( 12.616eV) - 0.4617992E+00 ( 12.566eV) - 0.4563347E+00 ( 12.418eV) - 0.4412043E+00 ( 12.006eV) - 0.4348988E+00 ( 11.834eV) - 0.4308783E+00 ( 11.725eV) - 0.4055724E+00 ( 11.036eV) - 0.4046582E+00 ( 11.011eV) - 0.3876840E+00 ( 10.550eV) - 0.3518350E+00 ( 9.574eV) - 0.3415237E+00 ( 9.293eV) - 0.3352222E+00 ( 9.122eV) - 0.3301340E+00 ( 8.983eV) - 0.3093411E+00 ( 8.418eV) - 0.3018567E+00 ( 8.214eV) - 0.2981586E+00 ( 8.113eV) - 0.2835389E+00 ( 7.716eV) - 0.2716215E+00 ( 7.391eV) - 0.2519967E+00 ( 6.857eV) - 0.2331296E+00 ( 6.344eV) - 0.2111476E+00 ( 5.746eV) - 0.2010582E+00 ( 5.471eV) - 0.1748196E+00 ( 4.757eV) - 0.1713650E+00 ( 4.663eV) - 0.1691112E+00 ( 4.602eV) - 0.1294160E+00 ( 3.522eV) - -0.7424367E-01 ( -2.020eV) - -0.8139474E-01 ( -2.215eV) - -0.1379725E+00 ( -3.754eV) - -0.1470198E+00 ( -4.001eV) - -0.1587122E+00 ( -4.319eV) - -0.1837194E+00 ( -4.999eV) - -0.1854733E+00 ( -5.047eV) - -0.2343721E+00 ( -6.378eV) - -0.2508609E+00 ( -6.826eV) - -0.2868744E+00 ( -7.806eV) - -0.2994914E+00 ( -8.150eV) - -0.4044699E+00 ( -11.006eV) - - Total PSPW energy : -0.2089068770E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306842E+01 - main loop : 0.748850E+01 - epilogue : 0.404251E-01 - total : 0.105973E+02 - cputime/step: 0.152826E+00 ( 49 evalulations, 21 linesearches) - - -Time spent doing total step - FFTs : 0.627594E-01 0.128080E-02 - dot products : 0.127059E+01 0.259305E-01 - geodesic : 0.127688E+01 0.260588E-01 - ffm_dgemm : 0.269180E+00 0.549347E-02 - fmf_dgemm : 0.107231E+01 0.218839E-01 - m_diagonalize : 0.254378E-01 0.519139E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.173760E+00 0.354613E-02 - local pseudopotentials : 0.628948E-03 0.128357E-04 - non-local pseudopotentials : 0.173697E+01 0.354483E-01 - hartree potentials : 0.633454E-02 0.129276E-03 - ion-ion interaction : 0.885876E+00 0.180791E-01 - structure factors : 0.614009E-01 0.125308E-02 - phase factors : 0.500679E-04 0.102179E-05 - masking and packing : 0.267180E+00 0.545265E-02 - queue fft : 0.233709E+01 0.476957E-01 - queue fft (serial) : 0.126639E+01 0.258448E-01 - queue fft (message passing): 0.890122E+00 0.181657E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:43:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:43:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.266 0.455 9.626 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.719 - alpha= 86.591 beta= 92.182 gamma= 93.726 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62561859 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:43:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089153959E+03 -0.14747E-06 0.15476E-04 - 20 -0.2089153962E+03 -0.19975E-08 0.63742E-08 - 30 -0.2089153962E+03 -0.82380E-09 0.15398E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:43:16 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089153962E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2245698863E+02 ( 0.46785E+00/electron) - hartree energy : 0.4525599076E+02 ( 0.94283E+00/electron) - exc-corr energy : -0.5271037456E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015637129E+03 ( -0.95983E+01/ion) - - kinetic (planewave) : 0.1488308670E+03 ( 0.31006E+01/electron) - V_local (planewave) : -0.1445823369E+03 ( -0.30121E+01/electron) - V_nl (planewave) : -0.4145829646E+01 ( -0.86371E-01/electron) - V_Coul (planewave) : 0.9051198152E+02 ( 0.18857E+01/electron) - V_xc. (planewave) : -0.6815769338E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8491106779E+00 - - orbital energies: - 0.6076276E+00 ( 16.535eV) - 0.5942377E+00 ( 16.170eV) - 0.5826622E+00 ( 15.855eV) - 0.5540119E+00 ( 15.076eV) - 0.5472942E+00 ( 14.893eV) - 0.5289715E+00 ( 14.394eV) - 0.5221018E+00 ( 14.207eV) - 0.5146904E+00 ( 14.006eV) - 0.4889596E+00 ( 13.305eV) - 0.4829695E+00 ( 13.142eV) - 0.4636069E+00 ( 12.615eV) - 0.4615879E+00 ( 12.561eV) - 0.4560629E+00 ( 12.410eV) - 0.4410278E+00 ( 12.001eV) - 0.4346613E+00 ( 11.828eV) - 0.4307659E+00 ( 11.722eV) - 0.4054844E+00 ( 11.034eV) - 0.4046198E+00 ( 11.010eV) - 0.3875826E+00 ( 10.547eV) - 0.3516787E+00 ( 9.570eV) - 0.3415246E+00 ( 9.293eV) - 0.3350393E+00 ( 9.117eV) - 0.3301052E+00 ( 8.983eV) - 0.3092878E+00 ( 8.416eV) - 0.3017986E+00 ( 8.212eV) - 0.2981089E+00 ( 8.112eV) - 0.2834549E+00 ( 7.713eV) - 0.2715389E+00 ( 7.389eV) - 0.2519783E+00 ( 6.857eV) - 0.2329659E+00 ( 6.339eV) - 0.2111477E+00 ( 5.746eV) - 0.2010579E+00 ( 5.471eV) - 0.1746081E+00 ( 4.751eV) - 0.1713775E+00 ( 4.663eV) - 0.1690484E+00 ( 4.600eV) - 0.1293722E+00 ( 3.520eV) - -0.7416269E-01 ( -2.018eV) - -0.8140988E-01 ( -2.215eV) - -0.1379435E+00 ( -3.754eV) - -0.1469968E+00 ( -4.000eV) - -0.1587048E+00 ( -4.319eV) - -0.1837248E+00 ( -4.999eV) - -0.1854801E+00 ( -5.047eV) - -0.2343405E+00 ( -6.377eV) - -0.2509223E+00 ( -6.828eV) - -0.2868791E+00 ( -7.806eV) - -0.2995000E+00 ( -8.150eV) - -0.4044598E+00 ( -11.006eV) - - Total PSPW energy : -0.2089153962E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306867E+01 - main loop : 0.787358E+01 - epilogue : 0.396152E-01 - total : 0.109819E+02 - cputime/step: 0.151415E+00 ( 52 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.664620E-01 0.127812E-02 - dot products : 0.140645E+01 0.270471E-01 - geodesic : 0.143016E+01 0.275031E-01 - ffm_dgemm : 0.280321E+00 0.539079E-02 - fmf_dgemm : 0.109449E+01 0.210479E-01 - m_diagonalize : 0.265660E-01 0.510885E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.184335E+00 0.354491E-02 - local pseudopotentials : 0.632048E-03 0.121548E-04 - non-local pseudopotentials : 0.179553E+01 0.345294E-01 - hartree potentials : 0.698376E-02 0.134303E-03 - ion-ion interaction : 0.885682E+00 0.170323E-01 - structure factors : 0.634511E-01 0.122021E-02 - phase factors : 0.491142E-04 0.944504E-06 - masking and packing : 0.282891E+00 0.544020E-02 - queue fft : 0.245414E+01 0.471949E-01 - queue fft (serial) : 0.133397E+01 0.256532E-01 - queue fft (message passing): 0.927133E+00 0.178295E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:43:16 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:43:16 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99991379059855 48.00000000000001 8.6209401445103140E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563449 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:43:19 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068789E+03 -0.12710E-06 0.13523E-04 - 20 -0.2089068791E+03 -0.15655E-08 0.52160E-08 - 30 -0.2089068791E+03 -0.64422E-09 0.11964E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:43:27 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089068791E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246425143E+02 ( 0.46801E+00/electron) - hartree energy : 0.4524632391E+02 ( 0.94263E+00/electron) - exc-corr energy : -0.5271025714E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015720252E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488164340E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445534277E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4133927046E+01 ( -0.86123E-01/electron) - V_Coul (planewave) : 0.9049264781E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815747570E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490472401E+00 - - orbital energies: - 0.6077518E+00 ( 16.538eV) - 0.5941991E+00 ( 16.169eV) - 0.5826823E+00 ( 15.856eV) - 0.5539394E+00 ( 15.074eV) - 0.5471971E+00 ( 14.890eV) - 0.5290173E+00 ( 14.395eV) - 0.5221546E+00 ( 14.209eV) - 0.5150081E+00 ( 14.014eV) - 0.4893366E+00 ( 13.316eV) - 0.4834963E+00 ( 13.157eV) - 0.4636375E+00 ( 12.616eV) - 0.4617992E+00 ( 12.566eV) - 0.4563353E+00 ( 12.418eV) - 0.4412056E+00 ( 12.006eV) - 0.4348982E+00 ( 11.834eV) - 0.4308789E+00 ( 11.725eV) - 0.4055723E+00 ( 11.036eV) - 0.4046577E+00 ( 11.011eV) - 0.3876832E+00 ( 10.549eV) - 0.3518359E+00 ( 9.574eV) - 0.3415237E+00 ( 9.293eV) - 0.3352222E+00 ( 9.122eV) - 0.3301338E+00 ( 8.983eV) - 0.3093426E+00 ( 8.418eV) - 0.3018561E+00 ( 8.214eV) - 0.2981574E+00 ( 8.113eV) - 0.2835387E+00 ( 7.716eV) - 0.2716230E+00 ( 7.391eV) - 0.2519957E+00 ( 6.857eV) - 0.2331293E+00 ( 6.344eV) - 0.2111473E+00 ( 5.746eV) - 0.2010569E+00 ( 5.471eV) - 0.1748208E+00 ( 4.757eV) - 0.1713640E+00 ( 4.663eV) - 0.1691122E+00 ( 4.602eV) - 0.1294178E+00 ( 3.522eV) - -0.7424354E-01 ( -2.020eV) - -0.8139471E-01 ( -2.215eV) - -0.1379719E+00 ( -3.754eV) - -0.1470202E+00 ( -4.001eV) - -0.1587126E+00 ( -4.319eV) - -0.1837191E+00 ( -4.999eV) - -0.1854720E+00 ( -5.047eV) - -0.2343720E+00 ( -6.378eV) - -0.2508607E+00 ( -6.826eV) - -0.2868750E+00 ( -7.806eV) - -0.2994908E+00 ( -8.150eV) - -0.4044696E+00 ( -11.006eV) - - Total PSPW energy : -0.2089068791E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307828E+01 - main loop : 0.775767E+01 - epilogue : 0.402269E-01 - total : 0.108762E+02 - cputime/step: 0.152111E+00 ( 51 evalulations, 22 linesearches) - - -Time spent doing total step - FFTs : 0.655963E-01 0.128620E-02 - dot products : 0.132904E+01 0.260596E-01 - geodesic : 0.133425E+01 0.261617E-01 - ffm_dgemm : 0.282754E+00 0.554419E-02 - fmf_dgemm : 0.111910E+01 0.219432E-01 - m_diagonalize : 0.268826E-01 0.527111E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.180800E+00 0.354511E-02 - local pseudopotentials : 0.788927E-03 0.154692E-04 - non-local pseudopotentials : 0.180029E+01 0.352998E-01 - hartree potentials : 0.666499E-02 0.130686E-03 - ion-ion interaction : 0.885982E+00 0.173722E-01 - structure factors : 0.624254E-01 0.122403E-02 - phase factors : 0.500679E-04 0.981724E-06 - masking and packing : 0.277505E+00 0.544127E-02 - queue fft : 0.243420E+01 0.477293E-01 - queue fft (serial) : 0.131921E+01 0.258669E-01 - queue fft (message passing): 0.927126E+00 0.181789E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:43:27 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:43:27 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563449 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:43:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089068834E+03 -0.20265E-09 0.31795E-07 - 20 -0.2089068834E+03 -0.12729E-09 0.10643E-11 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:43:31 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089068834E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2246427326E+02 ( 0.46801E+00/electron) - hartree energy : 0.4524628854E+02 ( 0.94263E+00/electron) - exc-corr energy : -0.5271025615E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015720874E+03 ( -0.95987E+01/ion) - - kinetic (planewave) : 0.1488164408E+03 ( 0.31003E+01/electron) - V_local (planewave) : -0.1445533427E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4133926450E+01 ( -0.86123E-01/electron) - V_Coul (planewave) : 0.9049257707E+02 ( 0.18853E+01/electron) - V_xc. (planewave) : -0.6815747551E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490471003E+00 - - orbital energies: - 0.6077516E+00 ( 16.538eV) - 0.5941992E+00 ( 16.169eV) - 0.5826810E+00 ( 15.856eV) - 0.5539417E+00 ( 15.074eV) - 0.5471974E+00 ( 14.890eV) - 0.5290178E+00 ( 14.395eV) - 0.5221553E+00 ( 14.209eV) - 0.5150061E+00 ( 14.014eV) - 0.4893362E+00 ( 13.316eV) - 0.4834968E+00 ( 13.157eV) - 0.4636363E+00 ( 12.616eV) - 0.4617996E+00 ( 12.566eV) - 0.4563357E+00 ( 12.418eV) - 0.4412082E+00 ( 12.006eV) - 0.4348975E+00 ( 11.834eV) - 0.4308808E+00 ( 11.725eV) - 0.4055721E+00 ( 11.036eV) - 0.4046560E+00 ( 11.011eV) - 0.3876816E+00 ( 10.549eV) - 0.3518371E+00 ( 9.574eV) - 0.3415244E+00 ( 9.293eV) - 0.3352223E+00 ( 9.122eV) - 0.3301338E+00 ( 8.983eV) - 0.3093457E+00 ( 8.418eV) - 0.3018560E+00 ( 8.214eV) - 0.2981541E+00 ( 8.113eV) - 0.2835383E+00 ( 7.716eV) - 0.2716256E+00 ( 7.391eV) - 0.2519948E+00 ( 6.857eV) - 0.2331283E+00 ( 6.344eV) - 0.2111468E+00 ( 5.746eV) - 0.2010531E+00 ( 5.471eV) - 0.1748235E+00 ( 4.757eV) - 0.1713624E+00 ( 4.663eV) - 0.1691152E+00 ( 4.602eV) - 0.1294219E+00 ( 3.522eV) - -0.7424253E-01 ( -2.020eV) - -0.8139590E-01 ( -2.215eV) - -0.1379712E+00 ( -3.754eV) - -0.1470204E+00 ( -4.001eV) - -0.1587130E+00 ( -4.319eV) - -0.1837177E+00 ( -4.999eV) - -0.1854700E+00 ( -5.047eV) - -0.2343701E+00 ( -6.378eV) - -0.2508608E+00 ( -6.826eV) - -0.2868777E+00 ( -7.806eV) - -0.2994894E+00 ( -8.150eV) - -0.4044687E+00 ( -11.006eV) - - Total PSPW energy : -0.2089068834E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.223863E+00 - main loop : 0.449964E+01 - epilogue : 0.397799E-01 - total : 0.476328E+01 - cputime/step: 0.155160E+00 ( 29 evalulations, 11 linesearches) - - -Time spent doing total step - FFTs : 0.381429E-01 0.131527E-02 - dot products : 0.757548E+00 0.261224E-01 - geodesic : 0.719349E+00 0.248052E-01 - ffm_dgemm : 0.141760E+00 0.488827E-02 - fmf_dgemm : 0.570482E+00 0.196718E-01 - m_diagonalize : 0.135386E-01 0.466848E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.102843E+00 0.354632E-02 - local pseudopotentials : 0.895023E-03 0.308629E-04 - non-local pseudopotentials : 0.104640E+01 0.360829E-01 - hartree potentials : 0.370455E-02 0.127743E-03 - ion-ion interaction : 0.590261E+00 0.203538E-01 - structure factors : 0.395484E-01 0.136374E-02 - phase factors : 0.600815E-04 0.207178E-05 - masking and packing : 0.162869E+00 0.561616E-02 - queue fft : 0.138470E+01 0.477483E-01 - queue fft (serial) : 0.750335E+00 0.258736E-01 - queue fft (message passing): 0.527876E+00 0.182026E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:43:31 2011 <<< -warning: line search wanted E= -208.915488 found E= -208.905143 Giving up search, set alpha= 0.00 + >>> JOB COMPLETED AT Thu Apr 7 08:25:34 2011 <<< +warning: line search expected E= -208.778959 found E= -208.775715 Backtracking to alpha= 0.30 -------- - Step 195 + Step 56 -------- @@ -277262,45 +70409,45 @@ warning: line search wanted E= -208.915488 found E= -208.905143 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.14326403 5.14801349 3.38920976 - 2 Si 14.0000 3.98129541 6.25077434 6.97734260 - 3 Si 14.0000 1.04613431 10.10114303 4.23198457 - 4 Si 14.0000 4.07842513 1.29764480 6.13456779 + 1 Si 14.0000 1.08190813 5.23381826 3.14170866 + 2 Si 14.0000 4.14947539 5.59118611 7.30849706 + 3 Si 14.0000 1.32558477 9.66895940 4.22860468 + 4 Si 14.0000 3.90579875 1.15604497 6.22160104 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.69303543 8.25729606 8.84241404 - 7 Mg 12.0000 4.43152401 3.14149178 1.52413832 - 8 O 8.0000 0.44034286 8.51891534 1.80209693 - 9 O 8.0000 4.68421658 2.87987249 8.56445543 - 10 O 8.0000 3.44435255 7.02948751 4.00993863 - 11 O 8.0000 1.68020689 4.36930032 6.35661373 - 12 O 8.0000 1.57037211 4.62915910 0.57685585 - 13 O 8.0000 3.55418733 6.76962873 9.78969651 - 14 O 8.0000 1.74202461 1.48442430 2.50531434 - 15 O 8.0000 3.38253483 9.91436353 7.86123802 - 16 O 8.0000 4.39841378 10.79202629 3.80300304 - 17 O 8.0000 0.72614566 0.60676154 6.56354932 - 18 O 8.0000 -0.01000207 7.70886706 5.77162347 - 19 O 8.0000 5.13456151 3.68992077 4.59492889 - 20 H 1.0000 4.72493803 7.45598479 2.46604962 - 21 H 1.0000 0.39962141 3.94280304 7.90050274 + 6 Mg 12.0000 0.74932270 7.64936743 8.83985962 + 7 Mg 12.0000 4.48206082 3.17563694 1.61034610 + 8 O 8.0000 0.72376216 8.24268664 1.69711963 + 9 O 8.0000 4.50762137 2.58231773 8.75308609 + 10 O 8.0000 3.66019325 6.69112721 3.98025013 + 11 O 8.0000 1.57119027 4.13387716 6.46995559 + 12 O 8.0000 1.71636509 4.48262842 0.28889034 + 13 O 8.0000 3.51501843 6.34237595 10.16131538 + 14 O 8.0000 1.44167380 1.45062231 2.72552066 + 15 O 8.0000 3.78970973 9.37438206 7.72468506 + 16 O 8.0000 4.45778098 10.50563029 3.61170956 + 17 O 8.0000 0.77360254 0.31937408 6.83849616 + 18 O 8.0000 0.06871248 7.29191135 5.61734976 + 19 O 8.0000 5.16267104 3.53309302 4.83285597 + 20 H 1.0000 4.69603704 8.22770561 4.07969528 + 21 H 1.0000 0.53534649 2.59729876 6.37051044 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 + a1=< 6.634 -0.079 0.429 > + a2=< -0.033 10.981 -0.004 > + a3=< -1.370 -0.077 10.025 > + a= 6.649 b= 10.981 c= 10.118 + alpha= 90.431 beta= 94.076 gamma= 90.855 + omega= 736.8 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.939 0.003 0.128 > + b2=< 0.006 0.572 0.005 > + b3=< -0.040 0.000 0.621 > Atomic Mass ----------- @@ -277339,7 +70486,7 @@ warning: line search wanted E= -208.915488 found E= -208.905143 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:43:31 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:25:34 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -277424,20 +70571,20 @@ warning: line search wanted E= -208.915488 found E= -208.905143 Giving up se supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.265 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.182 gamma= 93.727 - omega= 725.4 + lattice: a1=< 6.634 -0.079 0.429 > + a2=< -0.033 10.981 -0.004 > + a3=< -1.370 -0.077 10.025 > + reciprocal: b1=< 0.939 0.003 0.128 > + b2=< 0.006 0.572 0.005 > + b3=< -0.040 0.000 0.621 > + lattice: a= 6.649 b= 10.981 c= 10.118 + alpha= 90.431 beta= 94.076 gamma= 90.855 + omega= 736.8 - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563052 + madelung= 1.62562318 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -277452,84 +70599,84 @@ warning: line search wanted E= -208.915488 found E= -208.905143 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:43:35 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:25:37 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089110113E+03 -0.40346E-07 0.51708E-05 - 20 -0.2089110114E+03 -0.54357E-09 0.18760E-08 - 30 -0.2089110114E+03 -0.31969E-09 0.16672E-11 + 10 -0.2087787949E+03 -0.20810E-05 0.37074E-03 + 20 -0.2087787984E+03 -0.32275E-07 0.88371E-07 + 30 -0.2087787985E+03 -0.81521E-09 0.96546E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:43:42 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:25:48 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089110114E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2246222091E+02 ( 0.46796E+00/electron) - hartree energy : 0.4525067067E+02 ( 0.94272E+00/electron) - exc-corr energy : -0.5271064880E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015699240E+03 ( -0.95986E+01/ion) + total energy : -0.2087787985E+03 ( -0.99418E+01/ion) + total orbital energy: 0.2199522273E+02 ( 0.45823E+00/electron) + hartree energy : 0.4835501205E+02 ( 0.10074E+01/electron) + exc-corr energy : -0.5247339705E+02 ( -0.10932E+01/electron) + ion-ion energy : -0.1978089663E+03 ( -0.94195E+01/ion) - kinetic (planewave) : 0.1488252856E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445661916E+03 ( -0.30118E+01/electron) - V_nl (planewave) : -0.4140203386E+01 ( -0.86254E-01/electron) - V_Coul (planewave) : 0.9050134134E+02 ( 0.18854E+01/electron) - V_xc. (planewave) : -0.6815801111E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490698619E+00 + kinetic (planewave) : 0.1477984789E+03 ( 0.30791E+01/electron) + V_local (planewave) : -0.1505831680E+03 ( -0.31371E+01/electron) + V_nl (planewave) : -0.4066758100E+01 ( -0.84724E-01/electron) + V_Coul (planewave) : 0.9671002411E+02 ( 0.20148E+01/electron) + V_xc. (planewave) : -0.6786335418E+02 ( -0.14138E+01/electron) + Virial Coefficient : -0.8511809940E+00 orbital energies: - 0.6078519E+00 ( 16.541eV) - 0.5942419E+00 ( 16.170eV) - 0.5827370E+00 ( 15.857eV) - 0.5539964E+00 ( 15.075eV) - 0.5472343E+00 ( 14.891eV) - 0.5290861E+00 ( 14.397eV) - 0.5221658E+00 ( 14.209eV) - 0.5148973E+00 ( 14.011eV) - 0.4891275E+00 ( 13.310eV) - 0.4830209E+00 ( 13.144eV) - 0.4636391E+00 ( 12.616eV) - 0.4617092E+00 ( 12.564eV) - 0.4561625E+00 ( 12.413eV) - 0.4411216E+00 ( 12.004eV) - 0.4348296E+00 ( 11.832eV) - 0.4308752E+00 ( 11.725eV) - 0.4054553E+00 ( 11.033eV) - 0.4046331E+00 ( 11.011eV) - 0.3876582E+00 ( 10.549eV) - 0.3517867E+00 ( 9.573eV) - 0.3415531E+00 ( 9.294eV) - 0.3352120E+00 ( 9.122eV) - 0.3301371E+00 ( 8.984eV) - 0.3093229E+00 ( 8.417eV) - 0.3018632E+00 ( 8.214eV) - 0.2981625E+00 ( 8.113eV) - 0.2835299E+00 ( 7.715eV) - 0.2715825E+00 ( 7.390eV) - 0.2520171E+00 ( 6.858eV) - 0.2330289E+00 ( 6.341eV) - 0.2111533E+00 ( 5.746eV) - 0.2010770E+00 ( 5.472eV) - 0.1747761E+00 ( 4.756eV) - 0.1713594E+00 ( 4.663eV) - 0.1690581E+00 ( 4.600eV) - 0.1294170E+00 ( 3.522eV) - -0.7418715E-01 ( -2.019eV) - -0.8136710E-01 ( -2.214eV) - -0.1379319E+00 ( -3.753eV) - -0.1469948E+00 ( -4.000eV) - -0.1586859E+00 ( -4.318eV) - -0.1837210E+00 ( -4.999eV) - -0.1854643E+00 ( -5.047eV) - -0.2343392E+00 ( -6.377eV) - -0.2508739E+00 ( -6.827eV) - -0.2868552E+00 ( -7.806eV) - -0.2994832E+00 ( -8.149eV) - -0.4044655E+00 ( -11.006eV) + 0.6385674E+00 ( 17.376eV) + 0.5838057E+00 ( 15.886eV) + 0.5733514E+00 ( 15.602eV) + 0.5662819E+00 ( 15.409eV) + 0.5489951E+00 ( 14.939eV) + 0.5360622E+00 ( 14.587eV) + 0.5172492E+00 ( 14.075eV) + 0.5117293E+00 ( 13.925eV) + 0.5022770E+00 ( 13.668eV) + 0.4870629E+00 ( 13.254eV) + 0.4697023E+00 ( 12.781eV) + 0.4666056E+00 ( 12.697eV) + 0.4569064E+00 ( 12.433eV) + 0.4295399E+00 ( 11.688eV) + 0.4247059E+00 ( 11.557eV) + 0.4119881E+00 ( 11.211eV) + 0.4066640E+00 ( 11.066eV) + 0.3922996E+00 ( 10.675eV) + 0.3850355E+00 ( 10.477eV) + 0.3723651E+00 ( 10.133eV) + 0.3513484E+00 ( 9.561eV) + 0.3365570E+00 ( 9.158eV) + 0.3184657E+00 ( 8.666eV) + 0.3132558E+00 ( 8.524eV) + 0.2930433E+00 ( 7.974eV) + 0.2892567E+00 ( 7.871eV) + 0.2833175E+00 ( 7.710eV) + 0.2611755E+00 ( 7.107eV) + 0.2487532E+00 ( 6.769eV) + 0.2240626E+00 ( 6.097eV) + 0.2042348E+00 ( 5.558eV) + 0.1808251E+00 ( 4.921eV) + 0.1768998E+00 ( 4.814eV) + 0.1385653E+00 ( 3.771eV) + 0.1372422E+00 ( 3.735eV) + 0.8868730E-01 ( 2.413eV) + -0.5237163E-01 ( -1.425eV) + -0.9438559E-01 ( -2.568eV) + -0.1390817E+00 ( -3.785eV) + -0.1470195E+00 ( -4.001eV) + -0.1737029E+00 ( -4.727eV) + -0.1762556E+00 ( -4.796eV) + -0.1846067E+00 ( -5.023eV) + -0.2272211E+00 ( -6.183eV) + -0.2660994E+00 ( -7.241eV) + -0.3077923E+00 ( -8.376eV) + -0.3326910E+00 ( -9.053eV) + -0.4280457E+00 ( -11.648eV) - Total PSPW energy : -0.2089110114E+03 + Total PSPW energy : -0.2087787985E+03 === Spin Contamination === @@ -277565,32 +70712,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( -0.00203 0.00276 0.00430 ) - 2 Si ( 0.00203 -0.00276 -0.00430 ) - 3 Si ( 0.00262 -0.00240 -0.00460 ) - 4 Si ( -0.00262 0.00240 0.00460 ) + 1 Si ( -0.01679 0.00403 -0.00237 ) + 2 Si ( 0.01679 -0.00403 0.00237 ) + 3 Si ( -0.00770 0.01017 -0.01049 ) + 4 Si ( 0.00770 -0.01017 0.01049 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00093 0.00315 -0.00185 ) - 7 Mg ( 0.00093 -0.00315 0.00185 ) - 8 O ( 0.01035 0.00254 -0.00524 ) - 9 O ( -0.01035 -0.00254 0.00524 ) - 10 O ( 0.00720 0.01421 0.02688 ) - 11 O ( -0.00720 -0.01421 -0.02688 ) - 12 O ( -0.00714 0.00052 0.02151 ) - 13 O ( 0.00714 -0.00052 -0.02151 ) - 14 O ( -0.00947 -0.00310 0.00061 ) - 15 O ( 0.00947 0.00310 -0.00061 ) - 16 O ( -0.01890 0.00258 0.02266 ) - 17 O ( 0.01890 -0.00258 -0.02266 ) - 18 O ( -0.00015 0.00033 0.00169 ) - 19 O ( 0.00015 -0.00033 -0.00169 ) - 20 H ( 0.00331 0.00080 -0.00009 ) - 21 H ( -0.00331 -0.00080 0.00009 ) + 6 Mg ( 0.01624 0.01390 0.01206 ) + 7 Mg ( -0.01624 -0.01390 -0.01206 ) + 8 O ( 0.00122 0.00174 0.03503 ) + 9 O ( -0.00122 -0.00174 -0.03503 ) + 10 O ( 0.00351 -0.00065 0.04096 ) + 11 O ( -0.00351 0.00065 -0.04096 ) + 12 O ( 0.01076 -0.00997 0.01555 ) + 13 O ( -0.01076 0.00997 -0.01555 ) + 14 O ( 0.00849 -0.00192 -0.00559 ) + 15 O ( -0.00849 0.00192 0.00559 ) + 16 O ( -0.02040 0.00369 0.01418 ) + 17 O ( 0.02040 -0.00369 -0.01418 ) + 18 O ( -0.00136 -0.01811 0.01269 ) + 19 O ( 0.00136 0.01811 -0.01269 ) + 20 H ( 0.00000 -0.00098 -0.03385 ) + 21 H ( 0.00000 0.00098 0.03385 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.734985E-01 - |F|/nion = 0.349993E-02 - max|Fatom|= 0.312426E-01 ( 1.607eV/Angstrom) + |F| = 0.117757E+00 + |F|/nion = 0.560745E-02 + max|Fatom|= 0.411131E-01 ( 2.114eV/Angstrom) pseudopotential is not correctly formatted: @@ -277617,23 +70764,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03639 0.01842 -0.01471 ) - ( 0.02850 0.03012 -0.00616 ) - ( -0.01701 -0.00398 0.00380 ) + S = ( 0.03098 0.03475 -0.05464 ) + ( 0.04897 0.00962 -0.04288 ) + ( -0.05801 -0.03689 0.11015 ) =================================================== - |S| = 0.62905E-01 - pressure = 0.234E-01 au - = 0.690E+01 Mbar - = 0.690E+03 GPa - = 0.681E+07 atm + |S| = 0.16229E+00 + pressure = 0.502E-01 au + = 0.148E+02 Mbar + = 0.148E+04 GPa + = 0.146E+08 atm - dE/da = 0.03331 - dE/db = 0.02968 - dE/dc = 0.00539 - dE/dalpha = 0.06835 - dE/dbeta = 0.13845 - dE/dgamma = -0.20642 + dE/da = 0.02659 + dE/db = 0.00953 + dE/dc = 0.11685 + dE/dalpha = 0.42990 + dE/dbeta = 0.39813 + dE/dgamma = -0.32434 output psi filename:/scratch/talc3/talc3.movecs @@ -277642,2126 +70789,48 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.307062E+01 - main loop : 0.122665E+02 - epilogue : 0.398569E-01 - total : 0.153770E+02 - cputime/step: 0.245330E+00 ( 50 evalulations, 21 linesearches) + prologue : 0.304609E+01 + main loop : 0.159523E+02 + epilogue : 0.368080E-01 + total : 0.190352E+02 + cputime/step: 0.227889E+00 ( 70 evalulations, 30 linesearches) Time spent doing total step - FFTs : 0.911751E-01 0.182350E-02 - dot products : 0.155046E+01 0.310092E-01 - geodesic : 0.138403E+01 0.276807E-01 - ffm_dgemm : 0.268766E+00 0.537531E-02 - fmf_dgemm : 0.106701E+01 0.213403E-01 - m_diagonalize : 0.248389E-01 0.496778E-03 + FFTs : 0.112776E+00 0.161108E-02 + dot products : 0.255897E+01 0.365567E-01 + geodesic : 0.216841E+01 0.309772E-01 + ffm_dgemm : 0.374794E+00 0.535420E-02 + fmf_dgemm : 0.164941E+01 0.235631E-01 + m_diagonalize : 0.358930E-01 0.512757E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177392E+00 0.354783E-02 - local pseudopotentials : 0.514412E-02 0.102882E-03 - non-local pseudopotentials : 0.205546E+01 0.411093E-01 - hartree potentials : 0.632405E-02 0.126481E-03 - ion-ion interaction : 0.182974E+01 0.365948E-01 - structure factors : 0.782561E-01 0.156512E-02 - phase factors : 0.510216E-04 0.102043E-05 - masking and packing : 0.289206E+00 0.578412E-02 - queue fft : 0.240121E+01 0.480241E-01 - queue fft (serial) : 0.130895E+01 0.261789E-01 - queue fft (message passing): 0.908003E+00 0.181601E-01 + exchange correlation : 0.247329E+00 0.353327E-02 + local pseudopotentials : 0.436354E-02 0.623362E-04 + non-local pseudopotentials : 0.337880E+01 0.482685E-01 + hartree potentials : 0.116000E-01 0.165715E-03 + ion-ion interaction : 0.183108E+01 0.261582E-01 + structure factors : 0.995588E-01 0.142227E-02 + phase factors : 0.669956E-04 0.957080E-06 + masking and packing : 0.336725E+00 0.481036E-02 + queue fft : 0.324084E+01 0.462978E-01 + queue fft (serial) : 0.174113E+01 0.248733E-01 + queue fft (message passing): 0.122384E+01 0.174835E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:43:47 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:25:53 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 195 -208.91101142 4.4D-03 0.25603 0.08181 0.00003 0.00029 13987.0 - ok ok - - Forcing step in negative mode 1 eval=-1.0D+01 grad= 3.0D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.6D+00 grad= 2.6D-02 step=-9.0D-03 - Restricting overall step due to large component. alpha= 0.67 - Restricting overall step due to uphill motion. alpha= 0.33 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:43:47 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99990970416273 48.00000000000001 9.0295837267717616E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.630 -0.300 0.630 > - a2=< -0.243 11.240 0.112 > - a3=< -1.245 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.120 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.667 b= 11.243 c= 9.714 - alpha= 86.591 beta= 92.065 gamma= 93.756 - omega= 724.9 - - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564712 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:43:50 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088985746E+03 -0.54947E-03 0.10724E+00 - 20 -0.2088995516E+03 -0.67989E-05 0.27676E-04 - 30 -0.2088995650E+03 -0.12896E-06 0.31499E-06 - 40 -0.2088995653E+03 -0.21757E-08 0.53586E-08 - 50 -0.2088995653E+03 -0.94904E-09 0.18740E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:44:04 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088995653E+03 ( -0.99476E+01/ion) - total orbital energy: 0.2243259808E+02 ( 0.46735E+00/electron) - hartree energy : 0.4542084335E+02 ( 0.94627E+00/electron) - exc-corr energy : -0.5272978233E+02 ( -0.10985E+01/electron) - ion-ion energy : -0.2013647412E+03 ( -0.95888E+01/ion) - - kinetic (planewave) : 0.1489291043E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1449906937E+03 ( -0.30206E+01/electron) - V_nl (planewave) : -0.4164295652E+01 ( -0.86756E-01/electron) - V_Coul (planewave) : 0.9084168669E+02 ( 0.18925E+01/electron) - V_xc. (planewave) : -0.6818320349E+02 ( -0.14205E+01/electron) - Virial Coefficient : -0.8493739811E+00 - - orbital energies: - 0.6096712E+00 ( 16.590eV) - 0.5942969E+00 ( 16.172eV) - 0.5842198E+00 ( 15.898eV) - 0.5547880E+00 ( 15.097eV) - 0.5464960E+00 ( 14.871eV) - 0.5300526E+00 ( 14.424eV) - 0.5285224E+00 ( 14.382eV) - 0.5178848E+00 ( 14.092eV) - 0.4877000E+00 ( 13.271eV) - 0.4828131E+00 ( 13.138eV) - 0.4657556E+00 ( 12.674eV) - 0.4639175E+00 ( 12.624eV) - 0.4595955E+00 ( 12.506eV) - 0.4364134E+00 ( 11.876eV) - 0.4348541E+00 ( 11.833eV) - 0.4275715E+00 ( 11.635eV) - 0.4030087E+00 ( 10.967eV) - 0.4025740E+00 ( 10.955eV) - 0.3872113E+00 ( 10.537eV) - 0.3501077E+00 ( 9.527eV) - 0.3426413E+00 ( 9.324eV) - 0.3325544E+00 ( 9.049eV) - 0.3282299E+00 ( 8.932eV) - 0.3119477E+00 ( 8.489eV) - 0.3029098E+00 ( 8.243eV) - 0.2994675E+00 ( 8.149eV) - 0.2799600E+00 ( 7.618eV) - 0.2697312E+00 ( 7.340eV) - 0.2506045E+00 ( 6.819eV) - 0.2326327E+00 ( 6.330eV) - 0.2130310E+00 ( 5.797eV) - 0.1996166E+00 ( 5.432eV) - 0.1755496E+00 ( 4.777eV) - 0.1708070E+00 ( 4.648eV) - 0.1679905E+00 ( 4.571eV) - 0.1246983E+00 ( 3.393eV) - -0.7439269E-01 ( -2.024eV) - -0.7640903E-01 ( -2.079eV) - -0.1395586E+00 ( -3.798eV) - -0.1502443E+00 ( -4.088eV) - -0.1596918E+00 ( -4.345eV) - -0.1835204E+00 ( -4.994eV) - -0.1861882E+00 ( -5.066eV) - -0.2362421E+00 ( -6.429eV) - -0.2506082E+00 ( -6.819eV) - -0.2883089E+00 ( -7.845eV) - -0.3016099E+00 ( -8.207eV) - -0.4067528E+00 ( -11.068eV) - - Total PSPW energy : -0.2088995653E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308195E+01 - main loop : 0.143873E+02 - epilogue : 0.400729E-01 - total : 0.175093E+02 - cputime/step: 0.151445E+00 ( 95 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119020E+00 0.125285E-02 - dot products : 0.263573E+01 0.277445E-01 - geodesic : 0.283282E+01 0.298192E-01 - ffm_dgemm : 0.537638E+00 0.565934E-02 - fmf_dgemm : 0.210273E+01 0.221340E-01 - m_diagonalize : 0.496902E-01 0.523055E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336880E+00 0.354610E-02 - local pseudopotentials : 0.853062E-03 0.897960E-05 - non-local pseudopotentials : 0.320268E+01 0.337124E-01 - hartree potentials : 0.120916E-01 0.127280E-03 - ion-ion interaction : 0.147638E+01 0.155408E-01 - structure factors : 0.108515E+00 0.114226E-02 - phase factors : 0.522137E-04 0.549618E-06 - masking and packing : 0.505377E+00 0.531976E-02 - queue fft : 0.451542E+01 0.475307E-01 - queue fft (serial) : 0.245291E+01 0.258201E-01 - queue fft (message passing): 0.173714E+01 0.182857E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:44:04 2011 <<< - Line search: - step= 0.33 grad=-2.7D-02 hess= 1.8D-01 energy= -208.899565 mode=bracket - new step= 0.07 predicted energy= -208.911992 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:44:04 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.261 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.717 - alpha= 86.590 beta= 92.157 gamma= 93.733 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563413 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:44:07 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089074670E+03 -0.34531E-03 0.65381E-01 - 20 -0.2089080915E+03 -0.45784E-05 0.17825E-04 - 30 -0.2089081006E+03 -0.88721E-07 0.22092E-06 - 40 -0.2089081008E+03 -0.15347E-08 0.38487E-08 - 50 -0.2089081008E+03 -0.67799E-09 0.12927E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:44:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089081008E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2245643296E+02 ( 0.46784E+00/electron) - hartree energy : 0.4528112229E+02 ( 0.94336E+00/electron) - exc-corr energy : -0.5271460069E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2015320264E+03 ( -0.95968E+01/ion) - - kinetic (planewave) : 0.1488430159E+03 ( 0.31009E+01/electron) - V_local (planewave) : -0.1446415376E+03 ( -0.30134E+01/electron) - V_nl (planewave) : -0.4144074212E+01 ( -0.86335E-01/electron) - V_Coul (planewave) : 0.9056224457E+02 ( 0.18867E+01/electron) - V_xc. (planewave) : -0.6816321565E+02 ( -0.14201E+01/electron) - Virial Coefficient : -0.8491267270E+00 - - orbital energies: - 0.6080370E+00 ( 16.546eV) - 0.5942664E+00 ( 16.171eV) - 0.5829436E+00 ( 15.863eV) - 0.5540918E+00 ( 15.078eV) - 0.5469459E+00 ( 14.883eV) - 0.5289059E+00 ( 14.392eV) - 0.5235234E+00 ( 14.246eV) - 0.5159845E+00 ( 14.041eV) - 0.4888446E+00 ( 13.302eV) - 0.4832905E+00 ( 13.151eV) - 0.4639396E+00 ( 12.625eV) - 0.4623229E+00 ( 12.581eV) - 0.4571484E+00 ( 12.440eV) - 0.4399827E+00 ( 11.973eV) - 0.4349814E+00 ( 11.837eV) - 0.4300072E+00 ( 11.701eV) - 0.4049553E+00 ( 11.019eV) - 0.4043861E+00 ( 11.004eV) - 0.3876656E+00 ( 10.549eV) - 0.3513814E+00 ( 9.562eV) - 0.3417070E+00 ( 9.298eV) - 0.3345245E+00 ( 9.103eV) - 0.3297314E+00 ( 8.973eV) - 0.3096724E+00 ( 8.427eV) - 0.3020502E+00 ( 8.219eV) - 0.2986417E+00 ( 8.127eV) - 0.2828980E+00 ( 7.698eV) - 0.2712024E+00 ( 7.380eV) - 0.2517041E+00 ( 6.849eV) - 0.2330361E+00 ( 6.341eV) - 0.2115547E+00 ( 5.757eV) - 0.2005965E+00 ( 5.459eV) - 0.1749867E+00 ( 4.762eV) - 0.1712368E+00 ( 4.660eV) - 0.1688822E+00 ( 4.596eV) - 0.1283814E+00 ( 3.493eV) - -0.7425628E-01 ( -2.021eV) - -0.8029137E-01 ( -2.185eV) - -0.1384089E+00 ( -3.766eV) - -0.1476448E+00 ( -4.018eV) - -0.1589223E+00 ( -4.325eV) - -0.1836289E+00 ( -4.997eV) - -0.1855909E+00 ( -5.050eV) - -0.2347492E+00 ( -6.388eV) - -0.2507654E+00 ( -6.824eV) - -0.2871088E+00 ( -7.813eV) - -0.2999052E+00 ( -8.161eV) - -0.4049220E+00 ( -11.019eV) - - Total PSPW energy : -0.2089081008E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306692E+01 - main loop : 0.147041E+02 - epilogue : 0.397968E-01 - total : 0.178108E+02 - cputime/step: 0.151588E+00 ( 97 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.121587E+00 0.125347E-02 - dot products : 0.265048E+01 0.273245E-01 - geodesic : 0.285527E+01 0.294358E-01 - ffm_dgemm : 0.538236E+00 0.554882E-02 - fmf_dgemm : 0.215116E+01 0.221769E-01 - m_diagonalize : 0.497837E-01 0.513234E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.344143E+00 0.354787E-02 - local pseudopotentials : 0.612020E-03 0.630949E-05 - non-local pseudopotentials : 0.336585E+01 0.346995E-01 - hartree potentials : 0.125153E-01 0.129024E-03 - ion-ion interaction : 0.147585E+01 0.152150E-01 - structure factors : 0.108579E+00 0.111938E-02 - phase factors : 0.500679E-04 0.516164E-06 - masking and packing : 0.513844E+00 0.529737E-02 - queue fft : 0.463053E+01 0.477374E-01 - queue fft (serial) : 0.251012E+01 0.258775E-01 - queue fft (message passing): 0.176320E+01 0.181773E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:44:22 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:44:22 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.297 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.264 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.718 - alpha= 86.590 beta= 92.176 gamma= 93.729 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563142 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:44:25 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089072186E+03 -0.14830E-04 0.29184E-02 - 20 -0.2089072452E+03 -0.19564E-06 0.75524E-06 - 30 -0.2089072456E+03 -0.39279E-08 0.97202E-08 - 40 -0.2089072456E+03 -0.83023E-09 0.92279E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:44:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089072456E+03 ( -0.99480E+01/ion) - total orbital energy: 0.2246127208E+02 ( 0.46794E+00/electron) - hartree energy : 0.4525517915E+02 ( 0.94282E+00/electron) - exc-corr energy : -0.5271107172E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015608275E+03 ( -0.95981E+01/ion) - - kinetic (planewave) : 0.1488216192E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445758714E+03 ( -0.30120E+01/electron) - V_nl (planewave) : -0.4136273422E+01 ( -0.86172E-01/electron) - V_Coul (planewave) : 0.9051035829E+02 ( 0.18856E+01/electron) - V_xc. (planewave) : -0.6815856064E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8490725192E+00 - - orbital energies: - 0.6078065E+00 ( 16.539eV) - 0.5942016E+00 ( 16.169eV) - 0.5827292E+00 ( 15.857eV) - 0.5539637E+00 ( 15.074eV) - 0.5471181E+00 ( 14.888eV) - 0.5289776E+00 ( 14.394eV) - 0.5224454E+00 ( 14.217eV) - 0.5152629E+00 ( 14.021eV) - 0.4891971E+00 ( 13.312eV) - 0.4834325E+00 ( 13.155eV) - 0.4636960E+00 ( 12.618eV) - 0.4619187E+00 ( 12.570eV) - 0.4565212E+00 ( 12.423eV) - 0.4408876E+00 ( 11.997eV) - 0.4349094E+00 ( 11.835eV) - 0.4306475E+00 ( 11.719eV) - 0.4054109E+00 ( 11.032eV) - 0.4045835E+00 ( 11.009eV) - 0.3876730E+00 ( 10.549eV) - 0.3517092E+00 ( 9.571eV) - 0.3415543E+00 ( 9.294eV) - 0.3350388E+00 ( 9.117eV) - 0.3300261E+00 ( 8.981eV) - 0.3094003E+00 ( 8.419eV) - 0.3018915E+00 ( 8.215eV) - 0.2982704E+00 ( 8.116eV) - 0.2833834E+00 ( 7.711eV) - 0.2715112E+00 ( 7.388eV) - 0.2519157E+00 ( 6.855eV) - 0.2330987E+00 ( 6.343eV) - 0.2112382E+00 ( 5.748eV) - 0.2009304E+00 ( 5.468eV) - 0.1748550E+00 ( 4.758eV) - 0.1713238E+00 ( 4.662eV) - 0.1690502E+00 ( 4.600eV) - 0.1291572E+00 ( 3.515eV) - -0.7425466E-01 ( -2.021eV) - -0.8113852E-01 ( -2.208eV) - -0.1380959E+00 ( -3.758eV) - -0.1471794E+00 ( -4.005eV) - -0.1587722E+00 ( -4.320eV) - -0.1837064E+00 ( -4.999eV) - -0.1855127E+00 ( -5.048eV) - -0.2344727E+00 ( -6.380eV) - -0.2508487E+00 ( -6.826eV) - -0.2869362E+00 ( -7.808eV) - -0.2995987E+00 ( -8.153eV) - -0.4045850E+00 ( -11.009eV) - - Total PSPW energy : -0.2089072456E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306655E+01 - main loop : 0.117381E+02 - epilogue : 0.399818E-01 - total : 0.148446E+02 - cputime/step: 0.152443E+00 ( 77 evalulations, 34 linesearches) - - -Time spent doing total step - FFTs : 0.971880E-01 0.126218E-02 - dot products : 0.210908E+01 0.273907E-01 - geodesic : 0.228349E+01 0.296558E-01 - ffm_dgemm : 0.436072E+00 0.566327E-02 - fmf_dgemm : 0.173063E+01 0.224757E-01 - m_diagonalize : 0.401800E-01 0.521818E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.273140E+00 0.354727E-02 - local pseudopotentials : 0.635862E-03 0.825795E-05 - non-local pseudopotentials : 0.267445E+01 0.347331E-01 - hartree potentials : 0.100341E-01 0.130313E-03 - ion-ion interaction : 0.118080E+01 0.153351E-01 - structure factors : 0.868011E-01 0.112729E-02 - phase factors : 0.510216E-04 0.662618E-06 - masking and packing : 0.411015E+00 0.533786E-02 - queue fft : 0.367665E+01 0.477488E-01 - queue fft (serial) : 0.199327E+01 0.258866E-01 - queue fft (message passing): 0.139990E+01 0.181806E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:44:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:44:37 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995429847224 48.00000000000000 4.5701527760400040E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.267 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.590 beta= 92.189 gamma= 93.725 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562961 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:44:40 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089131015E+03 -0.78017E-05 0.13074E-02 - 20 -0.2089131154E+03 -0.99961E-07 0.39707E-06 - 30 -0.2089131157E+03 -0.20102E-08 0.49939E-08 - 40 -0.2089131157E+03 -0.90614E-09 0.19918E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:44:51 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089131157E+03 ( -0.99482E+01/ion) - total orbital energy: 0.2246277613E+02 ( 0.46797E+00/electron) - hartree energy : 0.4524425104E+02 ( 0.94259E+00/electron) - exc-corr energy : -0.5270989591E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015787678E+03 ( -0.95990E+01/ion) - - kinetic (planewave) : 0.1488231425E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445521140E+03 ( -0.30115E+01/electron) - V_nl (planewave) : -0.4139731521E+01 ( -0.86244E-01/electron) - V_Coul (planewave) : 0.9048850208E+02 ( 0.18852E+01/electron) - V_xc. (planewave) : -0.6815702293E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490639577E+00 - - orbital energies: - 0.6075940E+00 ( 16.534eV) - 0.5942616E+00 ( 16.171eV) - 0.5826969E+00 ( 15.856eV) - 0.5540328E+00 ( 15.076eV) - 0.5474515E+00 ( 14.897eV) - 0.5290377E+00 ( 14.396eV) - 0.5218891E+00 ( 14.201eV) - 0.5144514E+00 ( 13.999eV) - 0.4891192E+00 ( 13.310eV) - 0.4831012E+00 ( 13.146eV) - 0.4635894E+00 ( 12.615eV) - 0.4616307E+00 ( 12.562eV) - 0.4559550E+00 ( 12.407eV) - 0.4413609E+00 ( 12.010eV) - 0.4346619E+00 ( 11.828eV) - 0.4310278E+00 ( 11.729eV) - 0.4056868E+00 ( 11.039eV) - 0.4048453E+00 ( 11.016eV) - 0.3876252E+00 ( 10.548eV) - 0.3518438E+00 ( 9.574eV) - 0.3415096E+00 ( 9.293eV) - 0.3352314E+00 ( 9.122eV) - 0.3302237E+00 ( 8.986eV) - 0.3092758E+00 ( 8.416eV) - 0.3017738E+00 ( 8.212eV) - 0.2980830E+00 ( 8.111eV) - 0.2836093E+00 ( 7.717eV) - 0.2716623E+00 ( 7.392eV) - 0.2520606E+00 ( 6.859eV) - 0.2330177E+00 ( 6.341eV) - 0.2110643E+00 ( 5.743eV) - 0.2012015E+00 ( 5.475eV) - 0.1745742E+00 ( 4.750eV) - 0.1714596E+00 ( 4.666eV) - 0.1691199E+00 ( 4.602eV) - 0.1296274E+00 ( 3.527eV) - -0.7413843E-01 ( -2.017eV) - -0.8162345E-01 ( -2.221eV) - -0.1378186E+00 ( -3.750eV) - -0.1468396E+00 ( -3.996eV) - -0.1586478E+00 ( -4.317eV) - -0.1837344E+00 ( -5.000eV) - -0.1854299E+00 ( -5.046eV) - -0.2342387E+00 ( -6.374eV) - -0.2509243E+00 ( -6.828eV) - -0.2868190E+00 ( -7.805eV) - -0.2993990E+00 ( -8.147eV) - -0.4043551E+00 ( -11.003eV) - - Total PSPW energy : -0.2089131157E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308316E+01 - main loop : 0.109850E+02 - epilogue : 0.402381E-01 - total : 0.141084E+02 - cputime/step: 0.150480E+00 ( 73 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.925953E-01 0.126843E-02 - dot products : 0.193836E+01 0.265529E-01 - geodesic : 0.200126E+01 0.274145E-01 - ffm_dgemm : 0.408750E+00 0.559932E-02 - fmf_dgemm : 0.161007E+01 0.220558E-01 - m_diagonalize : 0.381570E-01 0.522698E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.258736E+00 0.354433E-02 - local pseudopotentials : 0.675917E-03 0.925913E-05 - non-local pseudopotentials : 0.252694E+01 0.346157E-01 - hartree potentials : 0.917578E-02 0.125696E-03 - ion-ion interaction : 0.118123E+01 0.161812E-01 - structure factors : 0.851078E-01 0.116586E-02 - phase factors : 0.529289E-04 0.725054E-06 - masking and packing : 0.392014E+00 0.537005E-02 - queue fft : 0.347321E+01 0.475783E-01 - queue fft (serial) : 0.187675E+01 0.257088E-01 - queue fft (message passing): 0.132659E+01 0.181725E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:44:51 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:44:51 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.269 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.202 gamma= 93.722 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562781 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:44:54 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089168447E+03 -0.78890E-05 0.13149E-02 - 20 -0.2089168588E+03 -0.99785E-07 0.42002E-06 - 30 -0.2089168590E+03 -0.20865E-08 0.51500E-08 - 40 -0.2089168590E+03 -0.93137E-09 0.20520E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:45:05 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089168590E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2246504441E+02 ( 0.46802E+00/electron) - hartree energy : 0.4523293662E+02 ( 0.94235E+00/electron) - exc-corr energy : -0.5270860649E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2015956952E+03 ( -0.95998E+01/ion) - - kinetic (planewave) : 0.1488217350E+03 ( 0.31005E+01/electron) - V_local (planewave) : -0.1445265975E+03 ( -0.30110E+01/electron) - V_nl (planewave) : -0.4140631435E+01 ( -0.86263E-01/electron) - V_Coul (planewave) : 0.9046587324E+02 ( 0.18847E+01/electron) - V_xc. (planewave) : -0.6815533487E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8490472886E+00 - - orbital energies: - 0.6072423E+00 ( 16.524eV) - 0.5941238E+00 ( 16.167eV) - 0.5826887E+00 ( 15.856eV) - 0.5538698E+00 ( 15.072eV) - 0.5474694E+00 ( 14.898eV) - 0.5286796E+00 ( 14.386eV) - 0.5212205E+00 ( 14.183eV) - 0.5138375E+00 ( 13.982eV) - 0.4894744E+00 ( 13.319eV) - 0.4832503E+00 ( 13.150eV) - 0.4634738E+00 ( 12.612eV) - 0.4613345E+00 ( 12.554eV) - 0.4556515E+00 ( 12.399eV) - 0.4420737E+00 ( 12.030eV) - 0.4346134E+00 ( 11.827eV) - 0.4315221E+00 ( 11.742eV) - 0.4059875E+00 ( 11.048eV) - 0.4049700E+00 ( 11.020eV) - 0.3876121E+00 ( 10.548eV) - 0.3521649E+00 ( 9.583eV) - 0.3413923E+00 ( 9.290eV) - 0.3355747E+00 ( 9.132eV) - 0.3304074E+00 ( 8.991eV) - 0.3090548E+00 ( 8.410eV) - 0.3015912E+00 ( 8.207eV) - 0.2976764E+00 ( 8.100eV) - 0.2838533E+00 ( 7.724eV) - 0.2718045E+00 ( 7.396eV) - 0.2521528E+00 ( 6.861eV) - 0.2331212E+00 ( 6.344eV) - 0.2108404E+00 ( 5.737eV) - 0.2013790E+00 ( 5.480eV) - 0.1744669E+00 ( 4.748eV) - 0.1715435E+00 ( 4.668eV) - 0.1691943E+00 ( 4.604eV) - 0.1301206E+00 ( 3.541eV) - -0.7405389E-01 ( -2.015eV) - -0.8209305E-01 ( -2.234eV) - -0.1374862E+00 ( -3.741eV) - -0.1465174E+00 ( -3.987eV) - -0.1584860E+00 ( -4.313eV) - -0.1838230E+00 ( -5.002eV) - -0.1853755E+00 ( -5.044eV) - -0.2340185E+00 ( -6.368eV) - -0.2509903E+00 ( -6.830eV) - -0.2866824E+00 ( -7.801eV) - -0.2992176E+00 ( -8.142eV) - -0.4041675E+00 ( -10.998eV) - - Total PSPW energy : -0.2089168590E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307168E+01 - main loop : 0.111114E+02 - epilogue : 0.398462E-01 - total : 0.142230E+02 - cputime/step: 0.150155E+00 ( 74 evalulations, 32 linesearches) - - -Time spent doing total step - FFTs : 0.933466E-01 0.126144E-02 - dot products : 0.201147E+01 0.271820E-01 - geodesic : 0.208072E+01 0.281178E-01 - ffm_dgemm : 0.407410E+00 0.550554E-02 - fmf_dgemm : 0.157977E+01 0.213482E-01 - m_diagonalize : 0.381818E-01 0.515970E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.262288E+00 0.354443E-02 - local pseudopotentials : 0.952959E-03 0.128778E-04 - non-local pseudopotentials : 0.253190E+01 0.342149E-01 - hartree potentials : 0.981951E-02 0.132696E-03 - ion-ion interaction : 0.118117E+01 0.159618E-01 - structure factors : 0.865605E-01 0.116974E-02 - phase factors : 0.500679E-04 0.676593E-06 - masking and packing : 0.394426E+00 0.533008E-02 - queue fft : 0.349063E+01 0.471706E-01 - queue fft (serial) : 0.189990E+01 0.256744E-01 - queue fft (message passing): 0.131696E+01 0.177968E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:45:05 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:45:05 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.275 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.720 - alpha= 86.590 beta= 92.240 gamma= 93.713 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562243 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:45:08 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089168165E+03 -0.64143E-04 0.11789E-01 - 20 -0.2089169332E+03 -0.88257E-06 0.33744E-05 - 30 -0.2089169350E+03 -0.17923E-07 0.44846E-07 - 40 -0.2089169350E+03 -0.67082E-09 0.77033E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:45:21 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089169350E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247341800E+02 ( 0.46820E+00/electron) - hartree energy : 0.4519472586E+02 ( 0.94156E+00/electron) - exc-corr energy : -0.5270234247E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016403608E+03 ( -0.96019E+01/ion) - - kinetic (planewave) : 0.1487910148E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444309873E+03 ( -0.30090E+01/electron) - V_nl (planewave) : -0.4128985133E+01 ( -0.86021E-01/electron) - V_Coul (planewave) : 0.9038945172E+02 ( 0.18831E+01/electron) - V_xc. (planewave) : -0.6814707609E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8489598446E+00 - - orbital energies: - 0.6068133E+00 ( 16.512eV) - 0.5939764E+00 ( 16.163eV) - 0.5823908E+00 ( 15.848eV) - 0.5536571E+00 ( 15.066eV) - 0.5479202E+00 ( 14.910eV) - 0.5287183E+00 ( 14.387eV) - 0.5201819E+00 ( 14.155eV) - 0.5113084E+00 ( 13.914eV) - 0.4901738E+00 ( 13.338eV) - 0.4835091E+00 ( 13.157eV) - 0.4631561E+00 ( 12.603eV) - 0.4604718E+00 ( 12.530eV) - 0.4541322E+00 ( 12.358eV) - 0.4438542E+00 ( 12.078eV) - 0.4345098E+00 ( 11.824eV) - 0.4329058E+00 ( 11.780eV) - 0.4068245E+00 ( 11.070eV) - 0.4052371E+00 ( 11.027eV) - 0.3873566E+00 ( 10.541eV) - 0.3529174E+00 ( 9.603eV) - 0.3411980E+00 ( 9.285eV) - 0.3367043E+00 ( 9.162eV) - 0.3309806E+00 ( 9.007eV) - 0.3088126E+00 ( 8.403eV) - 0.3012531E+00 ( 8.198eV) - 0.2968173E+00 ( 8.077eV) - 0.2843599E+00 ( 7.738eV) - 0.2724288E+00 ( 7.413eV) - 0.2524682E+00 ( 6.870eV) - 0.2331861E+00 ( 6.345eV) - 0.2101400E+00 ( 5.718eV) - 0.2022088E+00 ( 5.502eV) - 0.1742166E+00 ( 4.741eV) - 0.1717541E+00 ( 4.674eV) - 0.1695213E+00 ( 4.613eV) - 0.1316226E+00 ( 3.582eV) - -0.7409353E-01 ( -2.016eV) - -0.8376688E-01 ( -2.279eV) - -0.1366011E+00 ( -3.717eV) - -0.1457307E+00 ( -3.966eV) - -0.1581719E+00 ( -4.304eV) - -0.1840241E+00 ( -5.008eV) - -0.1852432E+00 ( -5.041eV) - -0.2335400E+00 ( -6.355eV) - -0.2512134E+00 ( -6.836eV) - -0.2864281E+00 ( -7.794eV) - -0.2986464E+00 ( -8.127eV) - -0.4035188E+00 ( -10.980eV) - - Total PSPW energy : -0.2089169350E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306722E+01 - main loop : 0.127677E+02 - epilogue : 0.400798E-01 - total : 0.158750E+02 - cputime/step: 0.148461E+00 ( 86 evalulations, 38 linesearches) - - -Time spent doing total step - FFTs : 0.109360E+00 0.127163E-02 - dot products : 0.233383E+01 0.271375E-01 - geodesic : 0.250636E+01 0.291438E-01 - ffm_dgemm : 0.486975E+00 0.566250E-02 - fmf_dgemm : 0.191276E+01 0.222414E-01 - m_diagonalize : 0.453091E-01 0.526850E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.305027E+00 0.354682E-02 - local pseudopotentials : 0.948191E-03 0.110255E-04 - non-local pseudopotentials : 0.287125E+01 0.333866E-01 - hartree potentials : 0.114722E-01 0.133398E-03 - ion-ion interaction : 0.118111E+01 0.137339E-01 - structure factors : 0.910068E-01 0.105822E-02 - phase factors : 0.479221E-04 0.557234E-06 - masking and packing : 0.458279E+00 0.532882E-02 - queue fft : 0.410567E+01 0.477403E-01 - queue fft (serial) : 0.220992E+01 0.256967E-01 - queue fft (message passing): 0.157213E+01 0.182806E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:45:21 2011 <<< -warning: line search wanted E= -208.911992 found E= -208.908101 Flipped sign to alpha=-0.16 - - -------- - Step 196 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13874340 5.12546439 3.37878093 - 2 Si 14.0000 3.97721951 6.27502902 6.98858273 - 3 Si 14.0000 1.03241473 10.10359625 4.24540187 - 4 Si 14.0000 4.08354817 1.29689715 6.12196180 - 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.67934499 8.27214527 8.85190604 - 7 Mg 12.0000 4.43661792 3.12834813 1.51545762 - 8 O 8.0000 0.43295714 8.52383619 1.81661360 - 9 O 8.0000 4.68300577 2.87665722 8.55075006 - 10 O 8.0000 3.41721557 7.01631119 4.01685670 - 11 O 8.0000 1.69874734 4.38418222 6.35050696 - 12 O 8.0000 1.57040251 4.61798347 0.55096185 - 13 O 8.0000 3.54556040 6.78250994 9.81640181 - 14 O 8.0000 1.75719572 1.47941328 2.49785151 - 15 O 8.0000 3.35876719 9.92108012 7.86951215 - 16 O 8.0000 4.43210580 10.77626120 3.79712588 - 17 O 8.0000 0.68385711 0.62423220 6.57023779 - 18 O 8.0000 -0.02279075 7.72193428 5.77545006 - 19 O 8.0000 5.13875366 3.67855912 4.59191361 - 20 H 1.0000 4.71390909 7.46146942 2.47701437 - 21 H 1.0000 0.40205382 3.93902398 7.89034929 - - Lattice Parameters - ------------------ - - lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - - a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.275 0.455 9.625 > - a= 6.669 b= 11.245 c= 9.720 - alpha= 86.590 beta= 92.240 gamma= 93.713 - omega= 725.6 - - reciprocal lattice vectors in a.u. - - b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - - Atomic Mass - ----------- - - Si 27.976930 - Mg 23.985040 - O 15.994910 - H 1.007825 - - - Symmetry information - -------------------- - - Group name P-1 - Group number 2 - Group order 2 - No. of unique centers 11 - Setting number 1 - - Symmetry unique atoms - - 1 3 5 6 8 10 12 14 16 18 20 - - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:45:21 2011 <<< - ================ input data ======================== - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.275 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.720 - alpha= 86.590 beta= 92.240 gamma= 93.713 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562243 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:45:21 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089169350E+03 -0.26657E-09 0.31763E-12 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:45:22 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089169350E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247341836E+02 ( 0.46820E+00/electron) - hartree energy : 0.4519472627E+02 ( 0.94156E+00/electron) - exc-corr energy : -0.5270234260E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016403608E+03 ( -0.96019E+01/ion) - - kinetic (planewave) : 0.1487910160E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444309881E+03 ( -0.30090E+01/electron) - V_nl (planewave) : -0.4128985786E+01 ( -0.86021E-01/electron) - V_Coul (planewave) : 0.9038945253E+02 ( 0.18831E+01/electron) - V_xc. (planewave) : -0.6814707627E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8489598433E+00 - - orbital energies: - 0.6068133E+00 ( 16.512eV) - 0.5939765E+00 ( 16.163eV) - 0.5823908E+00 ( 15.848eV) - 0.5536571E+00 ( 15.066eV) - 0.5479203E+00 ( 14.910eV) - 0.5287183E+00 ( 14.387eV) - 0.5201819E+00 ( 14.155eV) - 0.5113084E+00 ( 13.914eV) - 0.4901738E+00 ( 13.338eV) - 0.4835091E+00 ( 13.157eV) - 0.4631561E+00 ( 12.603eV) - 0.4604718E+00 ( 12.530eV) - 0.4541323E+00 ( 12.358eV) - 0.4438542E+00 ( 12.078eV) - 0.4345098E+00 ( 11.824eV) - 0.4329058E+00 ( 11.780eV) - 0.4068245E+00 ( 11.070eV) - 0.4052371E+00 ( 11.027eV) - 0.3873566E+00 ( 10.541eV) - 0.3529175E+00 ( 9.603eV) - 0.3411980E+00 ( 9.285eV) - 0.3367043E+00 ( 9.162eV) - 0.3309806E+00 ( 9.007eV) - 0.3088126E+00 ( 8.403eV) - 0.3012531E+00 ( 8.198eV) - 0.2968173E+00 ( 8.077eV) - 0.2843599E+00 ( 7.738eV) - 0.2724288E+00 ( 7.413eV) - 0.2524682E+00 ( 6.870eV) - 0.2331861E+00 ( 6.345eV) - 0.2101400E+00 ( 5.718eV) - 0.2022088E+00 ( 5.502eV) - 0.1742166E+00 ( 4.741eV) - 0.1717541E+00 ( 4.674eV) - 0.1695213E+00 ( 4.613eV) - 0.1316226E+00 ( 3.582eV) - -0.7409353E-01 ( -2.016eV) - -0.8376686E-01 ( -2.279eV) - -0.1366011E+00 ( -3.717eV) - -0.1457307E+00 ( -3.966eV) - -0.1581719E+00 ( -4.304eV) - -0.1840241E+00 ( -5.008eV) - -0.1852432E+00 ( -5.041eV) - -0.2335400E+00 ( -6.355eV) - -0.2512134E+00 ( -6.836eV) - -0.2864281E+00 ( -7.794eV) - -0.2986463E+00 ( -8.127eV) - -0.4035189E+00 ( -10.980eV) - - Total PSPW energy : -0.2089169350E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -Translation force removed: ( 0.00000 0.00000 0.00000) - - - ============= Ion Gradients ================= - Ion Forces: - 1 Si ( 0.00275 0.00411 -0.00017 ) - 2 Si ( -0.00275 -0.00411 0.00017 ) - 3 Si ( 0.00450 0.00108 -0.00639 ) - 4 Si ( -0.00450 -0.00108 0.00639 ) - 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00177 -0.00120 0.00011 ) - 7 Mg ( 0.00177 0.00120 -0.00011 ) - 8 O ( 0.01308 -0.00371 -0.01326 ) - 9 O ( -0.01308 0.00371 0.01326 ) - 10 O ( 0.00701 0.02348 0.02756 ) - 11 O ( -0.00701 -0.02348 -0.02756 ) - 12 O ( -0.01198 0.00427 0.02964 ) - 13 O ( 0.01198 -0.00427 -0.02964 ) - 14 O ( -0.01657 -0.00664 0.00632 ) - 15 O ( 0.01657 0.00664 -0.00632 ) - 16 O ( -0.02028 0.01019 0.01811 ) - 17 O ( 0.02028 -0.01019 -0.01811 ) - 18 O ( -0.00019 -0.01365 0.00714 ) - 19 O ( 0.00019 0.01365 -0.00714 ) - 20 H ( 0.00265 0.00075 0.00124 ) - 21 H ( -0.00265 -0.00075 -0.00124 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F| = 0.927383E-01 - |F|/nion = 0.441611E-02 - max|Fatom|= 0.368789E-01 ( 1.896eV/Angstrom) - - - pseudopotential is not correctly formatted: - Si.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 - pseudopotential is not correctly formatted: - Mg.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 - pseudopotential is not correctly formatted: - O.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 - pseudopotential is not correctly formatted: - H.vpp2 - - Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 - - -====================== -= Stress calculation = -====================== - - - ============= total gradient ============== - S = ( 0.03041 0.01434 -0.01109 ) - ( 0.02223 0.03324 -0.00601 ) - ( -0.01170 -0.00417 0.00737 ) - =================================================== - |S| = 0.55653E-01 - pressure = 0.237E-01 au - = 0.697E+01 Mbar - = 0.697E+03 GPa - = 0.687E+07 atm - - - dE/da = 0.02815 - dE/db = 0.03289 - dE/dc = 0.00847 - dE/dalpha = 0.06654 - dE/dbeta = 0.09889 - dE/dgamma = -0.16122 - - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.224280E+00 - main loop : 0.550954E+01 - epilogue : 0.399380E-01 - total : 0.577376E+01 - cputime/step: 0.137739E+01 ( 4 evalulations, 1 linesearches) - - -Time spent doing total step - FFTs : 0.354106E-01 0.885266E-02 - dot products : 0.315331E+00 0.788329E-01 - geodesic : 0.448220E-01 0.112055E-01 - ffm_dgemm : 0.142758E-01 0.356895E-02 - fmf_dgemm : 0.420628E-01 0.105157E-01 - m_diagonalize : 0.239992E-02 0.599980E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142140E-01 0.355351E-02 - local pseudopotentials : 0.508523E-02 0.127131E-02 - non-local pseudopotentials : 0.506239E+00 0.126560E+00 - hartree potentials : 0.581026E-03 0.145257E-03 - ion-ion interaction : 0.123897E+01 0.309743E+00 - structure factors : 0.317917E-01 0.794792E-02 - phase factors : 0.548363E-04 0.137091E-04 - masking and packing : 0.507257E-01 0.126814E-01 - queue fft : 0.190966E+00 0.477416E-01 - queue fft (serial) : 0.102879E+00 0.257197E-01 - queue fft (message passing): 0.730762E-01 0.182691E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:45:27 2011 <<< - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 196 -208.91693504 -5.9D-03 0.30249 0.10603 0.00191 0.00999 14087.2 +@ 56 -208.77879846 -7.1D-03 0.40582 0.13467 0.00899 0.07476 4657.2 - Forcing step in negative mode 1 eval=-1.0D+01 grad= 3.0D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.6D+00 grad= 3.2D-02 step=-9.0D-03 - Restricting overall step due to large component. alpha= 0.73 - Restricting overall step due to uphill motion. alpha= 0.65 + Taking step in negative mode 1 eval=-8.0D+00 grad= 1.1D-01 step=-1.3D-02 + Restricting overall step due to large component. alpha= 0.33 **************************************************** * * * NWPW PSPW Calculation * @@ -279777,7 +70846,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:45:27 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:25:53 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -279807,7 +70876,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99952577163248 47.99999999999999 4.7422836751565001E-004 + 47.99965557931596 48.00000000000001 3.4442068403706116E-004 number of processors used: 1 processor grid : 1 x 1 @@ -279864,20 +70933,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.628 -0.304 0.630 > - a2=< -0.246 11.238 0.113 > - a3=< -1.203 0.456 9.602 > - reciprocal: b1=< 0.938 0.019 0.117 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.647 > - lattice: a= 6.665 b= 11.241 c= 9.688 - alpha= 86.577 beta= 91.831 gamma= 93.808 - omega= 722.7 + lattice: a1=< 6.633 -0.081 0.512 > + a2=< -0.034 10.979 -0.001 > + a3=< -1.364 -0.073 10.020 > + reciprocal: b1=< 0.937 0.003 0.128 > + b2=< 0.007 0.572 0.005 > + b3=< -0.048 0.000 0.621 > + lattice: a= 6.653 b= 10.979 c= 10.113 + alpha= 90.396 beta= 93.330 gamma= 90.877 + omega= 737.3 - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1696 waves 1696 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1696 waves 1696 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62593316 + madelung= 1.62600509 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -279892,86 +70961,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:45:30 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:25:56 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088699105E+03 -0.59124E-03 0.11058E+00 - 20 -0.2088709724E+03 -0.73975E-05 0.31053E-04 - 30 -0.2088709870E+03 -0.14189E-06 0.32833E-06 - 40 -0.2088709873E+03 -0.24692E-08 0.58824E-08 - 50 -0.2088709873E+03 -0.70013E-09 0.34686E-10 + 10 -0.2087806244E+03 -0.88888E-04 0.12315E-01 + 20 -0.2087807827E+03 -0.17909E-05 0.48980E-05 + 30 -0.2087807866E+03 -0.50016E-07 0.72423E-07 + 40 -0.2087807867E+03 -0.11861E-08 0.40760E-08 + 50 -0.2087807867E+03 -0.85203E-09 0.37809E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:45:45 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:26:11 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088709873E+03 ( -0.99462E+01/ion) - total orbital energy: 0.2260612310E+02 ( 0.47096E+00/electron) - hartree energy : 0.4523748374E+02 ( 0.94245E+00/electron) - exc-corr energy : -0.5275095030E+02 ( -0.10990E+01/electron) - ion-ion energy : -0.2016986641E+03 ( -0.96047E+01/ion) + total energy : -0.2087807867E+03 ( -0.99419E+01/ion) + total orbital energy: 0.2192198031E+02 ( 0.45671E+00/electron) + hartree energy : 0.4828031895E+02 ( 0.10058E+01/electron) + exc-corr energy : -0.5246698280E+02 ( -0.10931E+01/electron) + ion-ion energy : -0.1978105656E+03 ( -0.94196E+01/ion) - kinetic (planewave) : 0.1489755191E+03 ( 0.31037E+01/electron) - V_local (planewave) : -0.1445003415E+03 ( -0.30104E+01/electron) - V_nl (planewave) : -0.4134034243E+01 ( -0.86126E-01/electron) - V_Coul (planewave) : 0.9047496748E+02 ( 0.18849E+01/electron) - V_xc. (planewave) : -0.6820998776E+02 ( -0.14210E+01/electron) - Virial Coefficient : -0.8482561213E+00 + kinetic (planewave) : 0.1477702593E+03 ( 0.30785E+01/electron) + V_local (planewave) : -0.1504799959E+03 ( -0.31350E+01/electron) + V_nl (planewave) : -0.4073820714E+01 ( -0.84871E-01/electron) + V_Coul (planewave) : 0.9656063790E+02 ( 0.20117E+01/electron) + V_xc. (planewave) : -0.6785510035E+02 ( -0.14136E+01/electron) + Virial Coefficient : -0.8516482247E+00 orbital energies: - 0.6116906E+00 ( 16.645eV) - 0.5965253E+00 ( 16.232eV) - 0.5858980E+00 ( 15.943eV) - 0.5572168E+00 ( 15.163eV) - 0.5481344E+00 ( 14.916eV) - 0.5301550E+00 ( 14.426eV) - 0.5272845E+00 ( 14.348eV) - 0.5189260E+00 ( 14.121eV) - 0.4918198E+00 ( 13.383eV) - 0.4857871E+00 ( 13.219eV) - 0.4661156E+00 ( 12.684eV) - 0.4647714E+00 ( 12.647eV) - 0.4611909E+00 ( 12.550eV) - 0.4405944E+00 ( 11.989eV) - 0.4374387E+00 ( 11.903eV) - 0.4307027E+00 ( 11.720eV) - 0.4058176E+00 ( 11.043eV) - 0.4055828E+00 ( 11.037eV) - 0.3892047E+00 ( 10.591eV) - 0.3518987E+00 ( 9.576eV) - 0.3443085E+00 ( 9.369eV) - 0.3352602E+00 ( 9.123eV) - 0.3319563E+00 ( 9.033eV) - 0.3114622E+00 ( 8.475eV) - 0.3050325E+00 ( 8.300eV) - 0.3002667E+00 ( 8.171eV) - 0.2829225E+00 ( 7.699eV) - 0.2718352E+00 ( 7.397eV) - 0.2526310E+00 ( 6.874eV) - 0.2341253E+00 ( 6.371eV) - 0.2140057E+00 ( 5.823eV) - 0.2006159E+00 ( 5.459eV) - 0.1759307E+00 ( 4.787eV) - 0.1719329E+00 ( 4.679eV) - 0.1703171E+00 ( 4.635eV) - 0.1279661E+00 ( 3.482eV) - -0.7270806E-01 ( -1.979eV) - -0.7735913E-01 ( -2.105eV) - -0.1378168E+00 ( -3.750eV) - -0.1462242E+00 ( -3.979eV) - -0.1577596E+00 ( -4.293eV) - -0.1826781E+00 ( -4.971eV) - -0.1844514E+00 ( -5.019eV) - -0.2334624E+00 ( -6.353eV) - -0.2498551E+00 ( -6.799eV) - -0.2871639E+00 ( -7.814eV) - -0.2996194E+00 ( -8.153eV) - -0.4051640E+00 ( -11.025eV) + 0.6346720E+00 ( 17.270eV) + 0.5855424E+00 ( 15.934eV) + 0.5699624E+00 ( 15.510eV) + 0.5643519E+00 ( 15.357eV) + 0.5501402E+00 ( 14.970eV) + 0.5351849E+00 ( 14.563eV) + 0.5157395E+00 ( 14.034eV) + 0.5112102E+00 ( 13.911eV) + 0.5022701E+00 ( 13.668eV) + 0.4883469E+00 ( 13.289eV) + 0.4688538E+00 ( 12.758eV) + 0.4660615E+00 ( 12.682eV) + 0.4561521E+00 ( 12.413eV) + 0.4296955E+00 ( 11.693eV) + 0.4208952E+00 ( 11.453eV) + 0.4107890E+00 ( 11.178eV) + 0.4059887E+00 ( 11.048eV) + 0.3915512E+00 ( 10.655eV) + 0.3860305E+00 ( 10.505eV) + 0.3705512E+00 ( 10.083eV) + 0.3486126E+00 ( 9.486eV) + 0.3351631E+00 ( 9.120eV) + 0.3186591E+00 ( 8.671eV) + 0.3117924E+00 ( 8.484eV) + 0.2920802E+00 ( 7.948eV) + 0.2900088E+00 ( 7.892eV) + 0.2799538E+00 ( 7.618eV) + 0.2617373E+00 ( 7.122eV) + 0.2481325E+00 ( 6.752eV) + 0.2219201E+00 ( 6.039eV) + 0.2046825E+00 ( 5.570eV) + 0.1825729E+00 ( 4.968eV) + 0.1760840E+00 ( 4.792eV) + 0.1384702E+00 ( 3.768eV) + 0.1365377E+00 ( 3.715eV) + 0.8866635E-01 ( 2.413eV) + -0.5491078E-01 ( -1.494eV) + -0.9396008E-01 ( -2.557eV) + -0.1384484E+00 ( -3.767eV) + -0.1489279E+00 ( -4.053eV) + -0.1744178E+00 ( -4.746eV) + -0.1775127E+00 ( -4.830eV) + -0.1850572E+00 ( -5.036eV) + -0.2277655E+00 ( -6.198eV) + -0.2681763E+00 ( -7.298eV) + -0.3089436E+00 ( -8.407eV) + -0.3320384E+00 ( -9.035eV) + -0.4279140E+00 ( -11.644eV) - Total PSPW energy : -0.2088709873E+03 + Total PSPW energy : -0.2087807867E+03 === Spin Contamination === @@ -280007,43 +71076,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308679E+01 - main loop : 0.148176E+02 - epilogue : 0.395930E-01 - total : 0.179440E+02 - cputime/step: 0.149672E+00 ( 99 evalulations, 43 linesearches) + prologue : 0.306182E+01 + main loop : 0.151343E+02 + epilogue : 0.359380E-01 + total : 0.182320E+02 + cputime/step: 0.154431E+00 ( 98 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.123466E+00 0.124713E-02 - dot products : 0.274344E+01 0.277115E-01 - geodesic : 0.299233E+01 0.302256E-01 - ffm_dgemm : 0.549898E+00 0.555452E-02 - fmf_dgemm : 0.217044E+01 0.219236E-01 - m_diagonalize : 0.512166E-01 0.517339E-03 + FFTs : 0.118161E+00 0.120573E-02 + dot products : 0.299138E+01 0.305243E-01 + geodesic : 0.268925E+01 0.274414E-01 + ffm_dgemm : 0.500431E+00 0.510644E-02 + fmf_dgemm : 0.208043E+01 0.212289E-01 + m_diagonalize : 0.475128E-01 0.484824E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.350485E+00 0.354025E-02 - local pseudopotentials : 0.628948E-03 0.635301E-05 - non-local pseudopotentials : 0.326627E+01 0.329926E-01 - hartree potentials : 0.124526E-01 0.125784E-03 - ion-ion interaction : 0.147636E+01 0.149127E-01 - structure factors : 0.109882E+00 0.110992E-02 - phase factors : 0.510216E-04 0.515369E-06 - masking and packing : 0.525473E+00 0.530781E-02 - queue fft : 0.466967E+01 0.471683E-01 - queue fft (serial) : 0.252691E+01 0.255244E-01 - queue fft (message passing): 0.179428E+01 0.181240E-01 + exchange correlation : 0.345599E+00 0.352652E-02 + local pseudopotentials : 0.617981E-03 0.630593E-05 + non-local pseudopotentials : 0.390503E+01 0.398472E-01 + hartree potentials : 0.148194E-01 0.151218E-03 + ion-ion interaction : 0.147544E+01 0.150555E-01 + structure factors : 0.126483E+00 0.129064E-02 + phase factors : 0.791550E-04 0.807704E-06 + masking and packing : 0.429642E+00 0.438411E-02 + queue fft : 0.442926E+01 0.451966E-01 + queue fft (serial) : 0.242816E+01 0.247772E-01 + queue fft (message passing): 0.162303E+01 0.165615E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:45:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:26:11 2011 <<< Line search: - step= 0.65 grad=-2.2D-02 hess= 1.4D-01 energy= -208.870987 mode=bracket - new step= 0.08 predicted energy= -208.917771 + step= 0.33 grad=-3.5D-02 hess= 8.6D-02 energy= -208.780787 mode=downhill + new step= 0.20 predicted energy= -208.782245 **************************************************** * * * NWPW PSPW Calculation * @@ -280059,286 +71128,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:45:45 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995342940926 48.00000000000000 4.6570590740202533E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.241 0.112 > - a3=< -1.267 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.716 - alpha= 86.589 beta= 92.192 gamma= 93.724 - omega= 725.3 - - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62565929 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:45:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089056679E+03 -0.48521E-03 0.85652E-01 - 20 -0.2089065456E+03 -0.64436E-05 0.26215E-04 - 30 -0.2089065586E+03 -0.12937E-06 0.31048E-06 - 40 -0.2089065589E+03 -0.22005E-08 0.58484E-08 - 50 -0.2089065589E+03 -0.68233E-09 0.32723E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:46:03 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089065589E+03 ( -0.99479E+01/ion) - total orbital energy: 0.2249018677E+02 ( 0.46855E+00/electron) - hartree energy : 0.4519117404E+02 ( 0.94148E+00/electron) - exc-corr energy : -0.5270704863E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2016516507E+03 ( -0.96025E+01/ion) - - kinetic (planewave) : 0.1487967093E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1444155510E+03 ( -0.30087E+01/electron) - V_nl (planewave) : -0.4120191893E+01 ( -0.85837E-01/electron) - V_Coul (planewave) : 0.9038234807E+02 ( 0.18830E+01/electron) - V_xc. (planewave) : -0.6815312770E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8488529291E+00 - - orbital energies: - 0.6073660E+00 ( 16.527eV) - 0.5941389E+00 ( 16.167eV) - 0.5826800E+00 ( 15.856eV) - 0.5538794E+00 ( 15.072eV) - 0.5477425E+00 ( 14.905eV) - 0.5288734E+00 ( 14.391eV) - 0.5205457E+00 ( 14.165eV) - 0.5127561E+00 ( 13.953eV) - 0.4905893E+00 ( 13.350eV) - 0.4842451E+00 ( 13.177eV) - 0.4634116E+00 ( 12.610eV) - 0.4610847E+00 ( 12.547eV) - 0.4552632E+00 ( 12.388eV) - 0.4436265E+00 ( 12.072eV) - 0.4349027E+00 ( 11.834eV) - 0.4326873E+00 ( 11.774eV) - 0.4067307E+00 ( 11.068eV) - 0.4052682E+00 ( 11.028eV) - 0.3877240E+00 ( 10.551eV) - 0.3528857E+00 ( 9.603eV) - 0.3414469E+00 ( 9.291eV) - 0.3365619E+00 ( 9.158eV) - 0.3310047E+00 ( 9.007eV) - 0.3089571E+00 ( 8.407eV) - 0.3016433E+00 ( 8.208eV) - 0.2972569E+00 ( 8.089eV) - 0.2844245E+00 ( 7.740eV) - 0.2723919E+00 ( 7.412eV) - 0.2525006E+00 ( 6.871eV) - 0.2334339E+00 ( 6.352eV) - 0.2105370E+00 ( 5.729eV) - 0.2019226E+00 ( 5.495eV) - 0.1745424E+00 ( 4.750eV) - 0.1717053E+00 ( 4.672eV) - 0.1696268E+00 ( 4.616eV) - 0.1312108E+00 ( 3.570eV) - -0.7397662E-01 ( -2.013eV) - -0.8304428E-01 ( -2.260eV) - -0.1368797E+00 ( -3.725eV) - -0.1457896E+00 ( -3.967eV) - -0.1581726E+00 ( -4.304eV) - -0.1838886E+00 ( -5.004eV) - -0.1851673E+00 ( -5.039eV) - -0.2335508E+00 ( -6.355eV) - -0.2510142E+00 ( -6.830eV) - -0.2864803E+00 ( -7.796eV) - -0.2987779E+00 ( -8.130eV) - -0.4037323E+00 ( -10.986eV) - - Total PSPW energy : -0.2089065589E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307813E+01 - main loop : 0.148918E+02 - epilogue : 0.397701E-01 - total : 0.180097E+02 - cputime/step: 0.151957E+00 ( 98 evalulations, 43 linesearches) - - -Time spent doing total step - FFTs : 0.123286E+00 0.125802E-02 - dot products : 0.269661E+01 0.275164E-01 - geodesic : 0.292660E+01 0.298633E-01 - ffm_dgemm : 0.550462E+00 0.561696E-02 - fmf_dgemm : 0.219301E+01 0.223777E-01 - m_diagonalize : 0.506339E-01 0.516673E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.347386E+00 0.354476E-02 - local pseudopotentials : 0.792980E-03 0.809163E-05 - non-local pseudopotentials : 0.339545E+01 0.346475E-01 - hartree potentials : 0.127389E-01 0.129989E-03 - ion-ion interaction : 0.147623E+01 0.150636E-01 - structure factors : 0.109156E+00 0.111384E-02 - phase factors : 0.500679E-04 0.510897E-06 - masking and packing : 0.518291E+00 0.528868E-02 - queue fft : 0.468366E+01 0.477924E-01 - queue fft (serial) : 0.253918E+01 0.259100E-01 - queue fft (message passing): 0.178374E+01 0.182015E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:46:03 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:46:03 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:26:11 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -280423,20 +71213,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.228 gamma= 93.715 - omega= 725.5 + lattice: a1=< 6.633 -0.080 0.480 > + a2=< -0.034 10.980 -0.002 > + a3=< -1.366 -0.075 10.022 > + reciprocal: b1=< 0.938 0.003 0.128 > + b2=< 0.007 0.572 0.005 > + b3=< -0.045 0.000 0.621 > + lattice: a= 6.651 b= 10.980 c= 10.115 + alpha= 90.410 beta= 93.624 gamma= 90.868 + omega= 737.1 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563165 + madelung= 1.62583902 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -280451,85 +71241,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:46:06 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:26:14 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089173368E+03 -0.55894E-05 0.88885E-03 - 20 -0.2089173469E+03 -0.70256E-07 0.30342E-06 - 30 -0.2089173471E+03 -0.14209E-08 0.32777E-08 - 40 -0.2089173471E+03 -0.96472E-09 0.47026E-11 + 10 -0.2087849119E+03 -0.13632E-04 0.19377E-02 + 20 -0.2087849358E+03 -0.25916E-06 0.72383E-06 + 30 -0.2087849363E+03 -0.69527E-08 0.98938E-08 + 40 -0.2087849363E+03 -0.62246E-09 0.41047E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:46:17 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:26:26 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089173471E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247713618E+02 ( 0.46827E+00/electron) - hartree energy : 0.4519644341E+02 ( 0.94159E+00/electron) - exc-corr energy : -0.5270407486E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016432952E+03 ( -0.96021E+01/ion) + total energy : -0.2087849363E+03 ( -0.99421E+01/ion) + total orbital energy: 0.2194975423E+02 ( 0.45729E+00/electron) + hartree energy : 0.4831292886E+02 ( 0.10065E+01/electron) + exc-corr energy : -0.5247030759E+02 ( -0.10931E+01/electron) + ion-ion energy : -0.1978108693E+03 ( -0.94196E+01/ion) - kinetic (planewave) : 0.1488002608E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1444350612E+03 ( -0.30091E+01/electron) - V_nl (planewave) : -0.4131620015E+01 ( -0.86075E-01/electron) - V_Coul (planewave) : 0.9039288682E+02 ( 0.18832E+01/electron) - V_xc. (planewave) : -0.6814933021E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489442420E+00 + kinetic (planewave) : 0.1478002447E+03 ( 0.30792E+01/electron) + V_local (planewave) : -0.1505294336E+03 ( -0.31360E+01/electron) + V_nl (planewave) : -0.4087499514E+01 ( -0.85156E-01/electron) + V_Coul (planewave) : 0.9662585773E+02 ( 0.20130E+01/electron) + V_xc. (planewave) : -0.6785941517E+02 ( -0.14137E+01/electron) + Virial Coefficient : -0.8514904067E+00 orbital energies: - 0.6069290E+00 ( 16.516eV) - 0.5940498E+00 ( 16.165eV) - 0.5824786E+00 ( 15.850eV) - 0.5537542E+00 ( 15.069eV) - 0.5479214E+00 ( 14.910eV) - 0.5287590E+00 ( 14.388eV) - 0.5203063E+00 ( 14.158eV) - 0.5116033E+00 ( 13.922eV) - 0.4901669E+00 ( 13.338eV) - 0.4835553E+00 ( 13.158eV) - 0.4632187E+00 ( 12.605eV) - 0.4606078E+00 ( 12.534eV) - 0.4543322E+00 ( 12.363eV) - 0.4437346E+00 ( 12.075eV) - 0.4345889E+00 ( 11.826eV) - 0.4328079E+00 ( 11.777eV) - 0.4067953E+00 ( 11.070eV) - 0.4052670E+00 ( 11.028eV) - 0.3874253E+00 ( 10.542eV) - 0.3528790E+00 ( 9.602eV) - 0.3412755E+00 ( 9.287eV) - 0.3366406E+00 ( 9.161eV) - 0.3310126E+00 ( 9.007eV) - 0.3088640E+00 ( 8.405eV) - 0.3013451E+00 ( 8.200eV) - 0.2969234E+00 ( 8.080eV) - 0.2843524E+00 ( 7.738eV) - 0.2724108E+00 ( 7.413eV) - 0.2524644E+00 ( 6.870eV) - 0.2332098E+00 ( 6.346eV) - 0.2102469E+00 ( 5.721eV) - 0.2021392E+00 ( 5.501eV) - 0.1742650E+00 ( 4.742eV) - 0.1717653E+00 ( 4.674eV) - 0.1695460E+00 ( 4.614eV) - 0.1315125E+00 ( 3.579eV) - -0.7403166E-01 ( -2.015eV) - -0.8355498E-01 ( -2.274eV) - -0.1366531E+00 ( -3.719eV) - -0.1457088E+00 ( -3.965eV) - -0.1581478E+00 ( -4.303eV) - -0.1839689E+00 ( -5.006eV) - -0.1852007E+00 ( -5.040eV) - -0.2335250E+00 ( -6.355eV) - -0.2511564E+00 ( -6.834eV) - -0.2864243E+00 ( -7.794eV) - -0.2986603E+00 ( -8.127eV) - -0.4035538E+00 ( -10.981eV) + 0.6360487E+00 ( 17.308eV) + 0.5849253E+00 ( 15.917eV) + 0.5713270E+00 ( 15.547eV) + 0.5653268E+00 ( 15.383eV) + 0.5496153E+00 ( 14.956eV) + 0.5355874E+00 ( 14.574eV) + 0.5162723E+00 ( 14.049eV) + 0.5112787E+00 ( 13.913eV) + 0.5023707E+00 ( 13.670eV) + 0.4877950E+00 ( 13.274eV) + 0.4690748E+00 ( 12.764eV) + 0.4660117E+00 ( 12.681eV) + 0.4565873E+00 ( 12.424eV) + 0.4297050E+00 ( 11.693eV) + 0.4223358E+00 ( 11.492eV) + 0.4111228E+00 ( 11.187eV) + 0.4061913E+00 ( 11.053eV) + 0.3919589E+00 ( 10.666eV) + 0.3857238E+00 ( 10.496eV) + 0.3712666E+00 ( 10.103eV) + 0.3495755E+00 ( 9.513eV) + 0.3356180E+00 ( 9.133eV) + 0.3184493E+00 ( 8.666eV) + 0.3124494E+00 ( 8.502eV) + 0.2923817E+00 ( 7.956eV) + 0.2897172E+00 ( 7.884eV) + 0.2811078E+00 ( 7.649eV) + 0.2615265E+00 ( 7.117eV) + 0.2483940E+00 ( 6.759eV) + 0.2226801E+00 ( 6.059eV) + 0.2044258E+00 ( 5.563eV) + 0.1819451E+00 ( 4.951eV) + 0.1763800E+00 ( 4.800eV) + 0.1384491E+00 ( 3.767eV) + 0.1368194E+00 ( 3.723eV) + 0.8854147E-01 ( 2.409eV) + -0.5383935E-01 ( -1.465eV) + -0.9407018E-01 ( -2.560eV) + -0.1386313E+00 ( -3.772eV) + -0.1481360E+00 ( -4.031eV) + -0.1740997E+00 ( -4.738eV) + -0.1769800E+00 ( -4.816eV) + -0.1848530E+00 ( -5.030eV) + -0.2274750E+00 ( -6.190eV) + -0.2673190E+00 ( -7.274eV) + -0.3084637E+00 ( -8.394eV) + -0.3322886E+00 ( -9.042eV) + -0.4279526E+00 ( -11.645eV) - Total PSPW energy : -0.2089173471E+03 + Total PSPW energy : -0.2087849363E+03 === Spin Contamination === @@ -280565,44 +71355,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306832E+01 - main loop : 0.107824E+02 - epilogue : 0.399721E-01 - total : 0.138907E+02 - cputime/step: 0.151865E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.304932E+01 + main loop : 0.126427E+02 + epilogue : 0.371270E-01 + total : 0.157291E+02 + cputime/step: 0.152321E+00 ( 83 evalulations, 36 linesearches) Time spent doing total step - FFTs : 0.910649E-01 0.128260E-02 - dot products : 0.193198E+01 0.272110E-01 - geodesic : 0.203288E+01 0.286321E-01 - ffm_dgemm : 0.397391E+00 0.559706E-02 - fmf_dgemm : 0.155380E+01 0.218845E-01 - m_diagonalize : 0.373127E-01 0.525532E-03 + FFTs : 0.998378E-01 0.120286E-02 + dot products : 0.257443E+01 0.310173E-01 + geodesic : 0.240572E+01 0.289845E-01 + ffm_dgemm : 0.438595E+00 0.528428E-02 + fmf_dgemm : 0.176209E+01 0.212300E-01 + m_diagonalize : 0.413671E-01 0.498398E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.252141E+00 0.355129E-02 - local pseudopotentials : 0.934124E-03 0.131567E-04 - non-local pseudopotentials : 0.242569E+01 0.341646E-01 - hartree potentials : 0.937486E-02 0.132040E-03 - ion-ion interaction : 0.118104E+01 0.166343E-01 - structure factors : 0.843215E-01 0.118763E-02 - phase factors : 0.479221E-04 0.674960E-06 - masking and packing : 0.380948E+00 0.536546E-02 - queue fft : 0.339051E+01 0.477537E-01 - queue fft (serial) : 0.182533E+01 0.257089E-01 - queue fft (message passing): 0.129752E+01 0.182749E-01 + exchange correlation : 0.292869E+00 0.352854E-02 + local pseudopotentials : 0.566006E-03 0.681935E-05 + non-local pseudopotentials : 0.319313E+01 0.384714E-01 + hartree potentials : 0.118392E-01 0.142640E-03 + ion-ion interaction : 0.118076E+01 0.142260E-01 + structure factors : 0.982418E-01 0.118364E-02 + phase factors : 0.481606E-04 0.580248E-06 + masking and packing : 0.370098E+00 0.445901E-02 + queue fft : 0.369805E+01 0.445548E-01 + queue fft (serial) : 0.204711E+01 0.246640E-01 + queue fft (message passing): 0.134196E+01 0.161682E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:46:17 2011 <<< -warning: line search wanted E= -208.917771 found E= -208.906559 Backtracked to alpha= 0.02 + >>> JOB COMPLETED AT Thu Apr 7 08:26:27 2011 <<< -------- - Step 197 + Step 57 -------- @@ -280613,45 +71402,45 @@ warning: line search wanted E= -208.917771 found E= -208.906559 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13938654 5.12668057 3.37925098 - 2 Si 14.0000 3.97844185 6.27350579 6.98744865 - 3 Si 14.0000 1.03382195 10.10331319 4.24441919 - 4 Si 14.0000 4.08400644 1.29687317 6.12228044 + 1 Si 14.0000 1.08375994 5.23772744 3.14528448 + 2 Si 14.0000 4.14957075 5.58719051 7.35408389 + 3 Si 14.0000 1.32390323 9.67036006 4.25409356 + 4 Si 14.0000 3.90942746 1.15455789 6.24527481 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68148877 8.27130221 8.85076310 - 7 Mg 12.0000 4.43633962 3.12888416 1.51593652 - 8 O 8.0000 0.43362544 8.52349684 1.81567107 - 9 O 8.0000 4.68420296 2.87668952 8.55102856 - 10 O 8.0000 3.41935007 7.01689195 4.01624722 - 11 O 8.0000 1.69847832 4.38329441 6.35045241 - 12 O 8.0000 1.57038091 4.61867584 0.55246244 - 13 O 8.0000 3.54744748 6.78151053 9.81423719 - 14 O 8.0000 1.75654668 1.47973454 2.49809768 - 15 O 8.0000 3.36128172 9.92045182 7.86860194 - 16 O 8.0000 4.43042462 10.77702298 3.79734230 - 17 O 8.0000 0.68740377 0.62316338 6.56935733 - 18 O 8.0000 -0.02128927 7.72113798 5.77489344 - 19 O 8.0000 5.13911766 3.67904838 4.59180619 - 20 H 1.0000 4.71477583 7.46106546 2.47624224 - 21 H 1.0000 0.40305256 3.93912090 7.89045738 + 6 Mg 12.0000 0.75058144 7.65139627 8.85646639 + 7 Mg 12.0000 4.48274924 3.17352169 1.64290198 + 8 O 8.0000 0.73482690 8.24270037 1.71302866 + 9 O 8.0000 4.49850379 2.58221758 8.78633971 + 10 O 8.0000 3.66426856 6.69060153 4.02402726 + 11 O 8.0000 1.56906213 4.13431642 6.47534111 + 12 O 8.0000 1.72317951 4.47784183 0.30510913 + 13 O 8.0000 3.51015117 6.34707612 10.19425924 + 14 O 8.0000 1.44666478 1.45070344 2.73742428 + 15 O 8.0000 3.78666590 9.37421451 7.76194409 + 16 O 8.0000 4.45644617 10.51156014 3.64751438 + 17 O 8.0000 0.77688451 0.31335781 6.85185399 + 18 O 8.0000 0.07538404 7.29212950 5.63140814 + 19 O 8.0000 5.15794665 3.53278845 4.86796023 + 20 H 1.0000 4.69759747 8.22426068 4.10436341 + 21 H 1.0000 0.53573321 2.60065727 6.39500496 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.228 gamma= 93.715 - omega= 725.5 + a1=< 6.633 -0.080 0.480 > + a2=< -0.034 10.980 -0.002 > + a3=< -1.366 -0.075 10.022 > + a= 6.651 b= 10.980 c= 10.115 + alpha= 90.410 beta= 93.624 gamma= 90.868 + omega= 737.1 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.938 0.003 0.128 > + b2=< 0.007 0.572 0.005 > + b3=< -0.045 0.000 0.621 > Atomic Mass ----------- @@ -280690,7 +71479,7 @@ warning: line search wanted E= -208.917771 found E= -208.906559 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:46:17 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:26:27 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -280750,20 +71539,20 @@ warning: line search wanted E= -208.917771 found E= -208.906559 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.228 gamma= 93.715 - omega= 725.5 + lattice: a1=< 6.633 -0.080 0.480 > + a2=< -0.034 10.980 -0.002 > + a3=< -1.366 -0.075 10.022 > + reciprocal: b1=< 0.938 0.003 0.128 > + b2=< 0.007 0.572 0.005 > + b3=< -0.045 0.000 0.621 > + lattice: a= 6.651 b= 10.980 c= 10.115 + alpha= 90.410 beta= 93.624 gamma= 90.868 + omega= 737.1 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563165 + madelung= 1.62583902 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -280778,82 +71567,82 @@ warning: line search wanted E= -208.917771 found E= -208.906559 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:46:17 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:26:27 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089173471E+03 -0.39472E-09 0.47155E-12 + 10 -0.2087849363E+03 -0.30380E-09 0.26413E-12 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:46:18 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:26:28 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089173471E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247713620E+02 ( 0.46827E+00/electron) - hartree energy : 0.4519644344E+02 ( 0.94159E+00/electron) - exc-corr energy : -0.5270407488E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016432952E+03 ( -0.96021E+01/ion) + total energy : -0.2087849363E+03 ( -0.99421E+01/ion) + total orbital energy: 0.2194975367E+02 ( 0.45729E+00/electron) + hartree energy : 0.4831292827E+02 ( 0.10065E+01/electron) + exc-corr energy : -0.5247030748E+02 ( -0.10931E+01/electron) + ion-ion energy : -0.1978108693E+03 ( -0.94196E+01/ion) - kinetic (planewave) : 0.1488002611E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1444350615E+03 ( -0.30091E+01/electron) - V_nl (planewave) : -0.4131620035E+01 ( -0.86075E-01/electron) - V_Coul (planewave) : 0.9039288688E+02 ( 0.18832E+01/electron) - V_xc. (planewave) : -0.6814933024E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489442423E+00 + kinetic (planewave) : 0.1478002442E+03 ( 0.30792E+01/electron) + V_local (planewave) : -0.1505294328E+03 ( -0.31360E+01/electron) + V_nl (planewave) : -0.4087499230E+01 ( -0.85156E-01/electron) + V_Coul (planewave) : 0.9662585654E+02 ( 0.20130E+01/electron) + V_xc. (planewave) : -0.6785941503E+02 ( -0.14137E+01/electron) + Virial Coefficient : -0.8514904100E+00 orbital energies: - 0.6069290E+00 ( 16.516eV) - 0.5940498E+00 ( 16.165eV) - 0.5824786E+00 ( 15.850eV) - 0.5537541E+00 ( 15.069eV) - 0.5479213E+00 ( 14.910eV) - 0.5287590E+00 ( 14.388eV) - 0.5203063E+00 ( 14.158eV) - 0.5116033E+00 ( 13.922eV) - 0.4901669E+00 ( 13.338eV) - 0.4835553E+00 ( 13.158eV) - 0.4632187E+00 ( 12.605eV) - 0.4606077E+00 ( 12.534eV) - 0.4543322E+00 ( 12.363eV) - 0.4437345E+00 ( 12.075eV) - 0.4345889E+00 ( 11.826eV) - 0.4328079E+00 ( 11.777eV) - 0.4067953E+00 ( 11.070eV) - 0.4052670E+00 ( 11.028eV) - 0.3874253E+00 ( 10.542eV) - 0.3528790E+00 ( 9.602eV) - 0.3412755E+00 ( 9.287eV) - 0.3366406E+00 ( 9.161eV) - 0.3310126E+00 ( 9.007eV) - 0.3088640E+00 ( 8.405eV) - 0.3013451E+00 ( 8.200eV) - 0.2969234E+00 ( 8.080eV) - 0.2843524E+00 ( 7.738eV) - 0.2724108E+00 ( 7.413eV) - 0.2524644E+00 ( 6.870eV) - 0.2332099E+00 ( 6.346eV) - 0.2102469E+00 ( 5.721eV) - 0.2021392E+00 ( 5.501eV) - 0.1742650E+00 ( 4.742eV) - 0.1717653E+00 ( 4.674eV) - 0.1695460E+00 ( 4.614eV) - 0.1315125E+00 ( 3.579eV) - -0.7403164E-01 ( -2.015eV) - -0.8355495E-01 ( -2.274eV) - -0.1366531E+00 ( -3.719eV) - -0.1457088E+00 ( -3.965eV) - -0.1581478E+00 ( -4.303eV) - -0.1839689E+00 ( -5.006eV) - -0.1852007E+00 ( -5.040eV) - -0.2335250E+00 ( -6.355eV) - -0.2511564E+00 ( -6.834eV) - -0.2864242E+00 ( -7.794eV) - -0.2986604E+00 ( -8.127eV) - -0.4035538E+00 ( -10.981eV) + 0.6360487E+00 ( 17.308eV) + 0.5849253E+00 ( 15.917eV) + 0.5713270E+00 ( 15.547eV) + 0.5653268E+00 ( 15.383eV) + 0.5496153E+00 ( 14.956eV) + 0.5355874E+00 ( 14.574eV) + 0.5162723E+00 ( 14.049eV) + 0.5112787E+00 ( 13.913eV) + 0.5023706E+00 ( 13.670eV) + 0.4877950E+00 ( 13.274eV) + 0.4690748E+00 ( 12.764eV) + 0.4660117E+00 ( 12.681eV) + 0.4565873E+00 ( 12.424eV) + 0.4297050E+00 ( 11.693eV) + 0.4223358E+00 ( 11.492eV) + 0.4111228E+00 ( 11.187eV) + 0.4061913E+00 ( 11.053eV) + 0.3919589E+00 ( 10.666eV) + 0.3857238E+00 ( 10.496eV) + 0.3712666E+00 ( 10.103eV) + 0.3495755E+00 ( 9.513eV) + 0.3356180E+00 ( 9.133eV) + 0.3184493E+00 ( 8.666eV) + 0.3124494E+00 ( 8.502eV) + 0.2923817E+00 ( 7.956eV) + 0.2897172E+00 ( 7.884eV) + 0.2811078E+00 ( 7.649eV) + 0.2615265E+00 ( 7.117eV) + 0.2483940E+00 ( 6.759eV) + 0.2226801E+00 ( 6.059eV) + 0.2044258E+00 ( 5.563eV) + 0.1819451E+00 ( 4.951eV) + 0.1763801E+00 ( 4.800eV) + 0.1384491E+00 ( 3.767eV) + 0.1368194E+00 ( 3.723eV) + 0.8854146E-01 ( 2.409eV) + -0.5383936E-01 ( -1.465eV) + -0.9407018E-01 ( -2.560eV) + -0.1386313E+00 ( -3.772eV) + -0.1481360E+00 ( -4.031eV) + -0.1740998E+00 ( -4.738eV) + -0.1769800E+00 ( -4.816eV) + -0.1848531E+00 ( -5.030eV) + -0.2274750E+00 ( -6.190eV) + -0.2673190E+00 ( -7.274eV) + -0.3084637E+00 ( -8.394eV) + -0.3322886E+00 ( -9.042eV) + -0.4279526E+00 ( -11.645eV) - Total PSPW energy : -0.2089173471E+03 + Total PSPW energy : -0.2087849363E+03 === Spin Contamination === @@ -280889,32 +71678,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00267 0.00419 0.00007 ) - 2 Si ( -0.00267 -0.00419 -0.00007 ) - 3 Si ( 0.00444 0.00091 -0.00643 ) - 4 Si ( -0.00444 -0.00091 0.00643 ) + 1 Si ( -0.01579 0.00363 0.00221 ) + 2 Si ( 0.01579 -0.00363 -0.00221 ) + 3 Si ( -0.00748 0.01039 -0.01793 ) + 4 Si ( 0.00748 -0.01039 0.01793 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00171 -0.00102 -0.00004 ) - 7 Mg ( 0.00171 0.00102 0.00004 ) - 8 O ( 0.01295 -0.00307 -0.01290 ) - 9 O ( -0.01295 0.00307 0.01290 ) - 10 O ( 0.00653 0.02278 0.02773 ) - 11 O ( -0.00653 -0.02278 -0.02773 ) - 12 O ( -0.01191 0.00366 0.02888 ) - 13 O ( 0.01191 -0.00366 -0.02888 ) - 14 O ( -0.01611 -0.00674 0.00589 ) - 15 O ( 0.01611 0.00674 -0.00589 ) - 16 O ( -0.01974 0.01001 0.01777 ) - 17 O ( 0.01974 -0.01001 -0.01777 ) - 18 O ( 0.00014 -0.01299 0.00690 ) - 19 O ( -0.00014 0.01299 -0.00690 ) - 20 H ( 0.00270 0.00075 0.00113 ) - 21 H ( -0.00270 -0.00075 -0.00113 ) + 6 Mg ( 0.01519 0.01262 0.00934 ) + 7 Mg ( -0.01519 -0.01262 -0.00934 ) + 8 O ( 0.00066 0.00544 0.01709 ) + 9 O ( -0.00066 -0.00544 -0.01709 ) + 10 O ( -0.00673 0.00725 0.05997 ) + 11 O ( 0.00673 -0.00725 -0.05997 ) + 12 O ( 0.01928 -0.02412 -0.00803 ) + 13 O ( -0.01928 0.02412 0.00803 ) + 14 O ( 0.01994 -0.01123 -0.02089 ) + 15 O ( -0.01994 0.01123 0.02089 ) + 16 O ( -0.02606 0.00177 0.01371 ) + 17 O ( 0.02606 -0.00177 -0.01371 ) + 18 O ( -0.01435 -0.01820 0.00678 ) + 19 O ( 0.01435 0.01820 -0.00678 ) + 20 H ( -0.00200 -0.00192 -0.03647 ) + 21 H ( 0.00200 0.00192 0.03647 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.908267E-01 - |F|/nion = 0.432508E-02 - max|Fatom|= 0.364808E-01 ( 1.876eV/Angstrom) + |F| = 0.141533E+00 + |F|/nion = 0.673966E-02 + max|Fatom|= 0.607796E-01 ( 3.125eV/Angstrom) pseudopotential is not correctly formatted: @@ -280941,23 +71730,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03049 0.01440 -0.01088 ) - ( 0.02235 0.03294 -0.00600 ) - ( -0.01151 -0.00413 0.00671 ) + S = ( 0.03192 0.03729 -0.05151 ) + ( 0.05303 0.00842 -0.04337 ) + ( -0.05400 -0.03695 0.10544 ) =================================================== - |S| = 0.55412E-01 - pressure = 0.234E-01 au - = 0.688E+01 Mbar - = 0.688E+03 GPa - = 0.679E+07 atm + |S| = 0.15882E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm - dE/da = 0.02824 - dE/db = 0.03258 - dE/dc = 0.00779 - dE/dalpha = 0.06615 - dE/dbeta = 0.09767 - dE/dgamma = -0.16197 + dE/da = 0.02730 + dE/db = 0.00832 + dE/dc = 0.11175 + dE/dalpha = 0.43506 + dE/dbeta = 0.37354 + dE/dgamma = -0.35187 output psi filename:/scratch/talc3/talc3.movecs @@ -280966,49 +71755,49 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.224668E+00 - main loop : 0.551883E+01 - epilogue : 0.403280E-01 - total : 0.578383E+01 - cputime/step: 0.137971E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.223646E+00 + main loop : 0.560659E+01 + epilogue : 0.372961E-01 + total : 0.586753E+01 + cputime/step: 0.140165E+01 ( 4 evalulations, 1 linesearches) Time spent doing total step - FFTs : 0.347328E-01 0.868320E-02 - dot products : 0.316031E+00 0.790077E-01 - geodesic : 0.447195E-01 0.111799E-01 - ffm_dgemm : 0.143111E-01 0.357777E-02 - fmf_dgemm : 0.419891E-01 0.104973E-01 - m_diagonalize : 0.239491E-02 0.598729E-03 + FFTs : 0.339699E-01 0.849247E-02 + dot products : 0.382833E+00 0.957081E-01 + geodesic : 0.455592E-01 0.113898E-01 + ffm_dgemm : 0.144188E-01 0.360471E-02 + fmf_dgemm : 0.418196E-01 0.104549E-01 + m_diagonalize : 0.243902E-02 0.609756E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.141799E-01 0.354499E-02 - local pseudopotentials : 0.512481E-02 0.128120E-02 - non-local pseudopotentials : 0.507174E+00 0.126794E+00 - hartree potentials : 0.603676E-03 0.150919E-03 - ion-ion interaction : 0.123835E+01 0.309588E+00 - structure factors : 0.318234E-01 0.795585E-02 - phase factors : 0.550747E-04 0.137687E-04 - masking and packing : 0.495908E-01 0.123977E-01 - queue fft : 0.190669E+00 0.476673E-01 - queue fft (serial) : 0.102701E+00 0.256752E-01 - queue fft (message passing): 0.731399E-01 0.182850E-01 + exchange correlation : 0.141199E-01 0.352997E-02 + local pseudopotentials : 0.448489E-02 0.112122E-02 + non-local pseudopotentials : 0.612392E+00 0.153098E+00 + hartree potentials : 0.637293E-03 0.159323E-03 + ion-ion interaction : 0.123880E+01 0.309699E+00 + structure factors : 0.329328E-01 0.823319E-02 + phase factors : 0.579357E-04 0.144839E-04 + masking and packing : 0.454922E-01 0.113730E-01 + queue fft : 0.183823E+00 0.459557E-01 + queue fft (serial) : 0.991485E-01 0.247871E-01 + queue fft (message passing): 0.689244E-01 0.172311E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:46:23 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:26:32 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 197 -208.91734708 -4.1D-04 0.29480 0.10376 0.00028 0.00215 14142.8 - ok +@ 57 -208.78493633 -6.1D-03 0.60966 0.16234 0.00601 0.05036 4697.1 + - Forcing step in negative mode 1 eval=-1.0D+01 grad= 2.8D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.7D+00 grad= 3.1D-02 step=-9.0D-03 - Restricting overall step due to large component. alpha= 0.84 + Taking step in negative mode 1 eval=-8.2D+00 grad= 9.9D-02 step=-1.2D-02 + Restricting large step in mode 2 eval= 1.9D-01 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.28 **************************************************** * * * NWPW PSPW Calculation * @@ -281024,7 +71813,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:46:23 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:26:32 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -281054,7 +71843,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99939431119736 47.99999999999999 6.0568880263645042E-004 + 47.99971237549548 48.00000000000000 2.8762450452290977E-004 number of processors used: 1 processor grid : 1 x 1 @@ -281111,20 +71900,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.624 -0.311 0.630 > - a2=< -0.252 11.234 0.113 > - a3=< -1.152 0.457 9.598 > - reciprocal: b1=< 0.939 0.020 0.112 > - b2=< 0.029 0.560 -0.023 > - b3=< -0.062 -0.008 0.648 > - lattice: a= 6.661 b= 11.237 c= 9.677 - alpha= 86.565 beta= 91.537 gamma= 93.900 - omega= 721.3 + lattice: a1=< 6.632 -0.082 0.563 > + a2=< -0.035 10.978 0.000 > + a3=< -1.361 -0.071 10.018 > + reciprocal: b1=< 0.937 0.003 0.127 > + b2=< 0.007 0.572 0.005 > + b3=< -0.053 0.000 0.620 > + lattice: a= 6.656 b= 10.978 c= 10.111 + alpha= 90.376 beta= 92.881 gamma= 90.889 + omega= 737.8 - density cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1652 waves 1652 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62596126 + madelung= 1.62627807 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -281139,86 +71928,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:46:26 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:26:36 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088635580E+03 -0.48512E-03 0.86599E-01 - 20 -0.2088644302E+03 -0.61708E-05 0.25534E-04 - 30 -0.2088644425E+03 -0.12279E-06 0.28426E-06 - 40 -0.2088644428E+03 -0.20426E-08 0.48961E-08 - 50 -0.2088644428E+03 -0.88126E-09 0.16012E-10 + 10 -0.2087890658E+03 -0.17724E-03 0.33282E-01 + 20 -0.2087893690E+03 -0.30158E-05 0.88336E-05 + 30 -0.2087893752E+03 -0.66063E-07 0.95508E-07 + 40 -0.2087893753E+03 -0.14021E-08 0.44722E-08 + 50 -0.2087893753E+03 -0.98599E-09 0.43014E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:46:40 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:26:51 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088644428E+03 ( -0.99459E+01/ion) - total orbital energy: 0.2269571577E+02 ( 0.47283E+00/electron) - hartree energy : 0.4519371559E+02 ( 0.94154E+00/electron) - exc-corr energy : -0.5277109494E+02 ( -0.10994E+01/electron) - ion-ion energy : -0.2018314510E+03 ( -0.96110E+01/ion) + total energy : -0.2087893753E+03 ( -0.99424E+01/ion) + total orbital energy: 0.2186160517E+02 ( 0.45545E+00/electron) + hartree energy : 0.4821508288E+02 ( 0.10045E+01/electron) + exc-corr energy : -0.5246452659E+02 ( -0.10930E+01/electron) + ion-ion energy : -0.1978231805E+03 ( -0.94202E+01/ion) - kinetic (planewave) : 0.1490628730E+03 ( 0.31055E+01/electron) - V_local (planewave) : -0.1443808109E+03 ( -0.30079E+01/electron) - V_nl (planewave) : -0.4137674598E+01 ( -0.86202E-01/electron) - V_Coul (planewave) : 0.9038743118E+02 ( 0.18831E+01/electron) - V_xc. (planewave) : -0.6823610297E+02 ( -0.14216E+01/electron) - Virial Coefficient : -0.8477440069E+00 + kinetic (planewave) : 0.1477733579E+03 ( 0.30786E+01/electron) + V_local (planewave) : -0.1504064014E+03 ( -0.31335E+01/electron) + V_nl (planewave) : -0.4083707669E+01 ( -0.85077E-01/electron) + V_Coul (planewave) : 0.9643016576E+02 ( 0.20090E+01/electron) + V_xc. (planewave) : -0.6785180943E+02 ( -0.14136E+01/electron) + Virial Coefficient : -0.8520599013E+00 orbital energies: - 0.6130071E+00 ( 16.681eV) - 0.5978268E+00 ( 16.268eV) - 0.5872657E+00 ( 15.980eV) - 0.5580252E+00 ( 15.185eV) - 0.5495566E+00 ( 14.954eV) - 0.5312281E+00 ( 14.456eV) - 0.5276108E+00 ( 14.357eV) - 0.5199670E+00 ( 14.149eV) - 0.4938008E+00 ( 13.437eV) - 0.4876011E+00 ( 13.268eV) - 0.4668180E+00 ( 12.703eV) - 0.4659802E+00 ( 12.680eV) - 0.4627248E+00 ( 12.591eV) - 0.4425085E+00 ( 12.041eV) - 0.4387997E+00 ( 11.940eV) - 0.4315355E+00 ( 11.743eV) - 0.4067592E+00 ( 11.069eV) - 0.4062492E+00 ( 11.055eV) - 0.3900285E+00 ( 10.613eV) - 0.3526666E+00 ( 9.597eV) - 0.3459002E+00 ( 9.412eV) - 0.3366161E+00 ( 9.160eV) - 0.3335534E+00 ( 9.077eV) - 0.3111333E+00 ( 8.466eV) - 0.3064056E+00 ( 8.338eV) - 0.3006011E+00 ( 8.180eV) - 0.2836405E+00 ( 7.718eV) - 0.2726881E+00 ( 7.420eV) - 0.2529678E+00 ( 6.884eV) - 0.2345463E+00 ( 6.382eV) - 0.2152806E+00 ( 5.858eV) - 0.2011839E+00 ( 5.475eV) - 0.1758638E+00 ( 4.786eV) - 0.1723372E+00 ( 4.690eV) - 0.1710102E+00 ( 4.653eV) - 0.1291104E+00 ( 3.513eV) - -0.7153229E-01 ( -1.947eV) - -0.7603006E-01 ( -2.069eV) - -0.1368888E+00 ( -3.725eV) - -0.1445402E+00 ( -3.933eV) - -0.1568218E+00 ( -4.267eV) - -0.1821780E+00 ( -4.957eV) - -0.1838324E+00 ( -5.002eV) - -0.2324455E+00 ( -6.325eV) - -0.2495210E+00 ( -6.790eV) - -0.2868957E+00 ( -7.807eV) - -0.2991037E+00 ( -8.139eV) - -0.4051502E+00 ( -11.025eV) + 0.6309694E+00 ( 17.170eV) + 0.5873410E+00 ( 15.982eV) + 0.5661776E+00 ( 15.407eV) + 0.5606850E+00 ( 15.257eV) + 0.5517969E+00 ( 15.015eV) + 0.5344186E+00 ( 14.542eV) + 0.5146211E+00 ( 14.004eV) + 0.5113329E+00 ( 13.914eV) + 0.5007686E+00 ( 13.627eV) + 0.4891710E+00 ( 13.311eV) + 0.4692284E+00 ( 12.768eV) + 0.4662797E+00 ( 12.688eV) + 0.4547996E+00 ( 12.376eV) + 0.4297829E+00 ( 11.695eV) + 0.4172367E+00 ( 11.354eV) + 0.4087876E+00 ( 11.124eV) + 0.4043170E+00 ( 11.002eV) + 0.3905937E+00 ( 10.629eV) + 0.3867110E+00 ( 10.523eV) + 0.3687711E+00 ( 10.035eV) + 0.3466074E+00 ( 9.432eV) + 0.3343116E+00 ( 9.097eV) + 0.3195183E+00 ( 8.695eV) + 0.3093919E+00 ( 8.419eV) + 0.2912707E+00 ( 7.926eV) + 0.2903573E+00 ( 7.901eV) + 0.2778567E+00 ( 7.561eV) + 0.2626132E+00 ( 7.146eV) + 0.2482273E+00 ( 6.755eV) + 0.2203388E+00 ( 5.996eV) + 0.2059231E+00 ( 5.603eV) + 0.1840904E+00 ( 5.009eV) + 0.1759251E+00 ( 4.787eV) + 0.1396217E+00 ( 3.799eV) + 0.1365482E+00 ( 3.716eV) + 0.8897589E-01 ( 2.421eV) + -0.5790354E-01 ( -1.576eV) + -0.9345314E-01 ( -2.543eV) + -0.1377878E+00 ( -3.749eV) + -0.1511075E+00 ( -4.112eV) + -0.1741501E+00 ( -4.739eV) + -0.1788874E+00 ( -4.868eV) + -0.1850886E+00 ( -5.037eV) + -0.2289858E+00 ( -6.231eV) + -0.2696086E+00 ( -7.336eV) + -0.3096393E+00 ( -8.426eV) + -0.3307637E+00 ( -9.001eV) + -0.4271895E+00 ( -11.625eV) - Total PSPW energy : -0.2088644428E+03 + Total PSPW energy : -0.2087893753E+03 === Spin Contamination === @@ -281254,43 +72043,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307849E+01 - main loop : 0.142441E+02 - epilogue : 0.407240E-01 - total : 0.173633E+02 - cputime/step: 0.148376E+00 ( 96 evalulations, 42 linesearches) + prologue : 0.305939E+01 + main loop : 0.156650E+02 + epilogue : 0.372570E-01 + total : 0.187617E+02 + cputime/step: 0.164895E+00 ( 95 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.121370E+00 0.126427E-02 - dot products : 0.263120E+01 0.274083E-01 - geodesic : 0.277963E+01 0.289545E-01 - ffm_dgemm : 0.534043E+00 0.556295E-02 - fmf_dgemm : 0.206231E+01 0.214824E-01 - m_diagonalize : 0.499396E-01 0.520205E-03 + FFTs : 0.118161E+00 0.124380E-02 + dot products : 0.327251E+01 0.344475E-01 + geodesic : 0.282895E+01 0.297785E-01 + ffm_dgemm : 0.511857E+00 0.538797E-02 + fmf_dgemm : 0.214058E+01 0.225325E-01 + m_diagonalize : 0.486283E-01 0.511877E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340471E+00 0.354657E-02 - local pseudopotentials : 0.693083E-03 0.721961E-05 - non-local pseudopotentials : 0.314555E+01 0.327661E-01 - hartree potentials : 0.122006E-01 0.127090E-03 - ion-ion interaction : 0.147696E+01 0.153850E-01 - structure factors : 0.108065E+00 0.112568E-02 - phase factors : 0.491142E-04 0.511607E-06 - masking and packing : 0.509463E+00 0.530690E-02 - queue fft : 0.448765E+01 0.467463E-01 - queue fft (serial) : 0.244845E+01 0.255047E-01 - queue fft (message passing): 0.170766E+01 0.177881E-01 + exchange correlation : 0.335249E+00 0.352894E-02 + local pseudopotentials : 0.602007E-03 0.633691E-05 + non-local pseudopotentials : 0.425152E+01 0.447528E-01 + hartree potentials : 0.151501E-01 0.159474E-03 + ion-ion interaction : 0.147525E+01 0.155289E-01 + structure factors : 0.127736E+00 0.134459E-02 + phase factors : 0.658035E-04 0.692669E-06 + masking and packing : 0.436598E+00 0.459576E-02 + queue fft : 0.442118E+01 0.465388E-01 + queue fft (serial) : 0.235964E+01 0.248383E-01 + queue fft (message passing): 0.168178E+01 0.177030E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:46:40 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:26:51 2011 <<< Line search: - step= 0.84 grad=-1.6D-02 hess= 9.3D-02 energy= -208.864443 mode=bracket - new step= 0.08 predicted energy= -208.918017 + step= 0.28 grad=-5.3D-02 hess= 1.3D-01 energy= -208.789375 mode=downhill + new step= 0.20 predicted energy= -208.790185 **************************************************** * * * NWPW PSPW Calculation * @@ -281306,7 +72095,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:46:40 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:26:51 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -281335,6 +72124,8 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996136270708 47.99999999999999 3.8637292924192934E-005 number of processors used: 1 processor grid : 1 x 1 @@ -281391,20 +72182,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.261 0.455 9.622 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.715 - alpha= 86.587 beta= 92.159 gamma= 93.734 - omega= 725.1 + lattice: a1=< 6.632 -0.082 0.539 > + a2=< -0.035 10.979 0.000 > + a3=< -1.362 -0.072 10.019 > + reciprocal: b1=< 0.937 0.003 0.127 > + b2=< 0.007 0.572 0.005 > + b3=< -0.050 0.000 0.620 > + lattice: a= 6.655 b= 10.979 c= 10.112 + alpha= 90.386 beta= 93.091 gamma= 90.883 + omega= 737.6 - density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1696 waves 1696 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1696 waves 1696 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62566470 + madelung= 1.62614116 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -281419,86 +72210,2642 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:46:43 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:26:54 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089025291E+03 -0.41720E-03 0.69618E-01 - 20 -0.2089032805E+03 -0.57123E-05 0.22594E-04 - 30 -0.2089032922E+03 -0.11972E-06 0.28421E-06 - 40 -0.2089032925E+03 -0.20035E-08 0.52325E-08 - 50 -0.2089032925E+03 -0.92943E-09 0.17222E-10 + 10 -0.2087856626E+03 -0.15145E-04 0.26757E-02 + 20 -0.2087856883E+03 -0.25474E-06 0.75493E-06 + 30 -0.2087856889E+03 -0.52816E-08 0.81377E-08 + 40 -0.2087856889E+03 -0.75906E-09 0.21775E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:46:58 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:27:07 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089032925E+03 ( -0.99478E+01/ion) - total orbital energy: 0.2250107891E+02 ( 0.46877E+00/electron) - hartree energy : 0.4518598186E+02 ( 0.94137E+00/electron) - exc-corr energy : -0.5270898321E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2016650221E+03 ( -0.96031E+01/ion) + total energy : -0.2087856889E+03 ( -0.99422E+01/ion) + total orbital energy: 0.2188706459E+02 ( 0.45598E+00/electron) + hartree energy : 0.4823870859E+02 ( 0.10050E+01/electron) + exc-corr energy : -0.5246555440E+02 ( -0.10930E+01/electron) + ion-ion energy : -0.1978216394E+03 ( -0.94201E+01/ion) - kinetic (planewave) : 0.1488032862E+03 ( 0.31001E+01/electron) - V_local (planewave) : -0.1443984992E+03 ( -0.30083E+01/electron) - V_nl (planewave) : -0.4120056123E+01 ( -0.85835E-01/electron) - V_Coul (planewave) : 0.9037196372E+02 ( 0.18827E+01/electron) - V_xc. (planewave) : -0.6815561574E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8487864113E+00 + kinetic (planewave) : 0.1477731656E+03 ( 0.30786E+01/electron) + V_local (planewave) : -0.1504291745E+03 ( -0.31339E+01/electron) + V_nl (planewave) : -0.4081194786E+01 ( -0.85025E-01/electron) + V_Coul (planewave) : 0.9647741718E+02 ( 0.20099E+01/electron) + V_xc. (planewave) : -0.6785314894E+02 ( -0.14136E+01/electron) + Virial Coefficient : -0.8518874215E+00 orbital energies: - 0.6077862E+00 ( 16.539eV) - 0.5943855E+00 ( 16.174eV) - 0.5826591E+00 ( 15.855eV) - 0.5540878E+00 ( 15.078eV) - 0.5479577E+00 ( 14.911eV) - 0.5293941E+00 ( 14.406eV) - 0.5208449E+00 ( 14.173eV) - 0.5128299E+00 ( 13.955eV) - 0.4907400E+00 ( 13.354eV) - 0.4843587E+00 ( 13.180eV) - 0.4634537E+00 ( 12.611eV) - 0.4611382E+00 ( 12.548eV) - 0.4552936E+00 ( 12.389eV) - 0.4436891E+00 ( 12.073eV) - 0.4350825E+00 ( 11.839eV) - 0.4327165E+00 ( 11.775eV) - 0.4067396E+00 ( 11.068eV) - 0.4052452E+00 ( 11.027eV) - 0.3878146E+00 ( 10.553eV) - 0.3528792E+00 ( 9.602eV) - 0.3416753E+00 ( 9.298eV) - 0.3366936E+00 ( 9.162eV) - 0.3311716E+00 ( 9.012eV) - 0.3090236E+00 ( 8.409eV) - 0.3018989E+00 ( 8.215eV) - 0.2974192E+00 ( 8.093eV) - 0.2845024E+00 ( 7.742eV) - 0.2725363E+00 ( 7.416eV) - 0.2525987E+00 ( 6.874eV) - 0.2334262E+00 ( 6.352eV) - 0.2107160E+00 ( 5.734eV) - 0.2020422E+00 ( 5.498eV) - 0.1745974E+00 ( 4.751eV) - 0.1717031E+00 ( 4.672eV) - 0.1697394E+00 ( 4.619eV) - 0.1313064E+00 ( 3.573eV) - -0.7393777E-01 ( -2.012eV) - -0.8293144E-01 ( -2.257eV) - -0.1368479E+00 ( -3.724eV) - -0.1456511E+00 ( -3.963eV) - -0.1581182E+00 ( -4.303eV) - -0.1837616E+00 ( -5.000eV) - -0.1850797E+00 ( -5.036eV) - -0.2334810E+00 ( -6.353eV) - -0.2509317E+00 ( -6.828eV) - -0.2864812E+00 ( -7.796eV) - -0.2986959E+00 ( -8.128eV) - -0.4036892E+00 ( -10.985eV) + 0.6323481E+00 ( 17.207eV) + 0.5867060E+00 ( 15.965eV) + 0.5676380E+00 ( 15.446eV) + 0.5620579E+00 ( 15.294eV) + 0.5510566E+00 ( 14.995eV) + 0.5347784E+00 ( 14.552eV) + 0.5150040E+00 ( 14.014eV) + 0.5114458E+00 ( 13.917eV) + 0.5013825E+00 ( 13.643eV) + 0.4888266E+00 ( 13.302eV) + 0.4691380E+00 ( 12.766eV) + 0.4662524E+00 ( 12.687eV) + 0.4551540E+00 ( 12.385eV) + 0.4296846E+00 ( 11.692eV) + 0.4185914E+00 ( 11.391eV) + 0.4096851E+00 ( 11.148eV) + 0.4050907E+00 ( 11.023eV) + 0.3911010E+00 ( 10.642eV) + 0.3863478E+00 ( 10.513eV) + 0.3694796E+00 ( 10.054eV) + 0.3474817E+00 ( 9.456eV) + 0.3347239E+00 ( 9.108eV) + 0.3192649E+00 ( 8.688eV) + 0.3102623E+00 ( 8.443eV) + 0.2914937E+00 ( 7.932eV) + 0.2902017E+00 ( 7.897eV) + 0.2787250E+00 ( 7.585eV) + 0.2622151E+00 ( 7.135eV) + 0.2483583E+00 ( 6.758eV) + 0.2209907E+00 ( 6.014eV) + 0.2054891E+00 ( 5.592eV) + 0.1834805E+00 ( 4.993eV) + 0.1760227E+00 ( 4.790eV) + 0.1393267E+00 ( 3.791eV) + 0.1366400E+00 ( 3.718eV) + 0.8880134E-01 ( 2.416eV) + -0.5681037E-01 ( -1.546eV) + -0.9366602E-01 ( -2.549eV) + -0.1380155E+00 ( -3.756eV) + -0.1502735E+00 ( -4.089eV) + -0.1741081E+00 ( -4.738eV) + -0.1783767E+00 ( -4.854eV) + -0.1850082E+00 ( -5.034eV) + -0.2285427E+00 ( -6.219eV) + -0.2689778E+00 ( -7.319eV) + -0.3093406E+00 ( -8.418eV) + -0.3311962E+00 ( -9.012eV) + -0.4273980E+00 ( -11.630eV) - Total PSPW energy : -0.2089032925E+03 + Total PSPW energy : -0.2087856889E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306744E+01 + main loop : 0.127254E+02 + epilogue : 0.363519E-01 + total : 0.158292E+02 + cputime/step: 0.159067E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.987651E-01 0.123456E-02 + dot products : 0.256008E+01 0.320010E-01 + geodesic : 0.223235E+01 0.279044E-01 + ffm_dgemm : 0.431317E+00 0.539147E-02 + fmf_dgemm : 0.178304E+01 0.222880E-01 + m_diagonalize : 0.414736E-01 0.518420E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282600E+00 0.353251E-02 + local pseudopotentials : 0.586033E-03 0.732541E-05 + non-local pseudopotentials : 0.335616E+01 0.419520E-01 + hartree potentials : 0.125759E-01 0.157198E-03 + ion-ion interaction : 0.118061E+01 0.147577E-01 + structure factors : 0.103390E+00 0.129237E-02 + phase factors : 0.591278E-04 0.739098E-06 + masking and packing : 0.359653E+00 0.449566E-02 + queue fft : 0.367371E+01 0.459214E-01 + queue fft (serial) : 0.198734E+01 0.248417E-01 + queue fft (message passing): 0.136611E+01 0.170763E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:07 2011 <<< +warning: line search expected E= -208.790185 found E= -208.785689 Backtracking to alpha= 0.28 + + -------- + Step 58 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.08864540 5.24939658 3.14230095 + 2 Si 14.0000 4.14735305 5.57563301 7.43889818 + 3 Si 14.0000 1.31802792 9.67521449 4.30871414 + 4 Si 14.0000 3.91797052 1.14981510 6.27248500 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.75056615 7.65555645 8.88781374 + 7 Mg 12.0000 4.48543229 3.16947313 1.69338540 + 8 O 8.0000 0.76612981 8.24349986 1.74789861 + 9 O 8.0000 4.46986863 2.58152973 8.83330053 + 10 O 8.0000 3.67495722 6.69067401 4.11198711 + 11 O 8.0000 1.56104122 4.13435557 6.46921203 + 12 O 8.0000 1.74388572 4.46476978 0.33440190 + 13 O 8.0000 3.49211272 6.36025981 10.24679723 + 14 O 8.0000 1.45991934 1.45037397 2.75608388 + 15 O 8.0000 3.77607910 9.37465562 7.82511525 + 16 O 8.0000 4.45237447 10.53016560 3.70389546 + 17 O 8.0000 0.78362397 0.29486399 6.87730367 + 18 O 8.0000 0.09121704 7.29268658 5.66445145 + 19 O 8.0000 5.14478140 3.53234301 4.91674768 + 20 H 1.0000 4.70197711 8.21588496 4.12811853 + 21 H 1.0000 0.53402133 2.60914463 6.45308060 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.632 -0.082 0.563 > + a2=< -0.035 10.978 0.000 > + a3=< -1.361 -0.071 10.018 > + a= 6.656 b= 10.978 c= 10.111 + alpha= 90.376 beta= 92.881 gamma= 90.889 + omega= 737.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.937 0.003 0.127 > + b2=< 0.007 0.572 0.005 > + b3=< -0.053 0.000 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992111217207 48.00000000000001 7.8887827932305754E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.632 -0.082 0.563 > + a2=< -0.035 10.978 0.000 > + a3=< -1.361 -0.071 10.018 > + reciprocal: b1=< 0.937 0.003 0.127 > + b2=< 0.007 0.572 0.005 > + b3=< -0.053 0.000 0.620 > + lattice: a= 6.656 b= 10.978 c= 10.111 + alpha= 90.376 beta= 92.881 gamma= 90.889 + omega= 737.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62627807 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2087893491E+03 -0.15170E-04 0.26719E-02 + 20 -0.2087893748E+03 -0.24941E-06 0.75035E-06 + 30 -0.2087893753E+03 -0.52514E-08 0.79427E-08 + 40 -0.2087893753E+03 -0.75208E-09 0.21579E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2087893753E+03 ( -0.99424E+01/ion) + total orbital energy: 0.2186159698E+02 ( 0.45545E+00/electron) + hartree energy : 0.4821507409E+02 ( 0.10045E+01/electron) + exc-corr energy : -0.5246452503E+02 ( -0.10930E+01/electron) + ion-ion energy : -0.1978231805E+03 ( -0.94202E+01/ion) + + kinetic (planewave) : 0.1477733544E+03 ( 0.30786E+01/electron) + V_local (planewave) : -0.1504063916E+03 ( -0.31335E+01/electron) + V_nl (planewave) : -0.4083706715E+01 ( -0.85077E-01/electron) + V_Coul (planewave) : 0.9643014818E+02 ( 0.20090E+01/electron) + V_xc. (planewave) : -0.6785180728E+02 ( -0.14136E+01/electron) + Virial Coefficient : -0.8520599531E+00 + + orbital energies: + 0.6309689E+00 ( 17.170eV) + 0.5873410E+00 ( 15.982eV) + 0.5661774E+00 ( 15.407eV) + 0.5606847E+00 ( 15.257eV) + 0.5517968E+00 ( 15.015eV) + 0.5344185E+00 ( 14.542eV) + 0.5146211E+00 ( 14.004eV) + 0.5113329E+00 ( 13.914eV) + 0.5007687E+00 ( 13.627eV) + 0.4891709E+00 ( 13.311eV) + 0.4692284E+00 ( 12.768eV) + 0.4662797E+00 ( 12.688eV) + 0.4547994E+00 ( 12.376eV) + 0.4297827E+00 ( 11.695eV) + 0.4172365E+00 ( 11.354eV) + 0.4087876E+00 ( 11.124eV) + 0.4043167E+00 ( 11.002eV) + 0.3905935E+00 ( 10.629eV) + 0.3867108E+00 ( 10.523eV) + 0.3687712E+00 ( 10.035eV) + 0.3466072E+00 ( 9.432eV) + 0.3343117E+00 ( 9.097eV) + 0.3195181E+00 ( 8.695eV) + 0.3093916E+00 ( 8.419eV) + 0.2912706E+00 ( 7.926eV) + 0.2903571E+00 ( 7.901eV) + 0.2778568E+00 ( 7.561eV) + 0.2626132E+00 ( 7.146eV) + 0.2482273E+00 ( 6.755eV) + 0.2203389E+00 ( 5.996eV) + 0.2059230E+00 ( 5.603eV) + 0.1840904E+00 ( 5.009eV) + 0.1759253E+00 ( 4.787eV) + 0.1396216E+00 ( 3.799eV) + 0.1365482E+00 ( 3.716eV) + 0.8897597E-01 ( 2.421eV) + -0.5790383E-01 ( -1.576eV) + -0.9345312E-01 ( -2.543eV) + -0.1377879E+00 ( -3.749eV) + -0.1511079E+00 ( -4.112eV) + -0.1741500E+00 ( -4.739eV) + -0.1788877E+00 ( -4.868eV) + -0.1850885E+00 ( -5.037eV) + -0.2289862E+00 ( -6.231eV) + -0.2696084E+00 ( -7.336eV) + -0.3096391E+00 ( -8.426eV) + -0.3307639E+00 ( -9.001eV) + -0.4271895E+00 ( -11.625eV) + + Total PSPW energy : -0.2087893753E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01728 0.00551 0.01543 ) + 2 Si ( 0.01728 -0.00551 -0.01543 ) + 3 Si ( -0.00572 0.00803 -0.03509 ) + 4 Si ( 0.00572 -0.00803 0.03509 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.01210 0.01120 0.00421 ) + 7 Mg ( -0.01210 -0.01120 -0.00421 ) + 8 O ( 0.00483 0.00593 0.01931 ) + 9 O ( -0.00483 -0.00593 -0.01931 ) + 10 O ( -0.00650 0.01444 0.05374 ) + 11 O ( 0.00650 -0.01444 -0.05374 ) + 12 O ( 0.00794 -0.02556 -0.01917 ) + 13 O ( -0.00794 0.02556 0.01917 ) + 14 O ( 0.01663 -0.01684 -0.02375 ) + 15 O ( -0.01663 0.01684 0.02375 ) + 16 O ( -0.02924 -0.00981 0.00880 ) + 17 O ( 0.02924 0.00981 -0.00880 ) + 18 O ( -0.02968 -0.02809 0.01292 ) + 19 O ( 0.02968 0.02809 -0.01292 ) + 20 H ( -0.00299 -0.00295 -0.03763 ) + 21 H ( 0.00299 0.00295 0.03763 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.156600E+00 + |F|/nion = 0.745712E-02 + max|Fatom|= 0.560213E-01 ( 2.881eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04760 0.04333 -0.03825 ) + ( 0.06317 0.00755 -0.04102 ) + ( -0.03192 -0.03374 0.10722 ) + =================================================== + |S| = 0.15808E+00 + pressure = 0.541E-01 au + = 0.159E+02 Mbar + = 0.159E+04 GPa + = 0.157E+08 atm + + + dE/da = 0.04395 + dE/db = 0.00741 + dE/dc = 0.11168 + dE/dalpha = 0.40989 + dE/dbeta = 0.23863 + dE/dgamma = -0.42229 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306418E+01 + main loop : 0.176762E+02 + epilogue : 0.369458E-01 + total : 0.207774E+02 + cputime/step: 0.220953E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.126068E+00 0.157585E-02 + dot products : 0.292095E+01 0.365119E-01 + geodesic : 0.228264E+01 0.285331E-01 + ffm_dgemm : 0.437094E+00 0.546367E-02 + fmf_dgemm : 0.181539E+01 0.226923E-01 + m_diagonalize : 0.416989E-01 0.521237E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283185E+00 0.353981E-02 + local pseudopotentials : 0.444007E-02 0.555009E-04 + non-local pseudopotentials : 0.391646E+01 0.489557E-01 + hartree potentials : 0.126922E-01 0.158653E-03 + ion-ion interaction : 0.212809E+01 0.266011E-01 + structure factors : 0.120847E+00 0.151059E-02 + phase factors : 0.789165E-04 0.986457E-06 + masking and packing : 0.382881E+00 0.478601E-02 + queue fft : 0.372523E+01 0.465653E-01 + queue fft (serial) : 0.199616E+01 0.249520E-01 + queue fft (message passing): 0.141076E+01 0.176345E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:28 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 58 -208.78937534 -4.4D-03 0.54617 0.18045 0.01001 0.08314 4752.5 + + + Taking step in negative mode 1 eval=-8.4D+00 grad= 1.0D-01 step=-1.2D-02 + Restricting overall step due to large component. alpha= 0.62 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974139593573 47.99999999999999 2.5860406427113958E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.627 -0.087 0.646 > + a2=< -0.038 10.975 0.005 > + a3=< -1.353 -0.064 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.060 0.000 0.620 > + lattice: a= 6.659 b= 10.975 c= 10.102 + alpha= 90.311 beta= 92.125 gamma= 90.942 + omega= 737.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62671261 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088307769E+03 -0.43799E-03 0.86117E-01 + 20 -0.2088315161E+03 -0.71942E-05 0.22476E-04 + 30 -0.2088315310E+03 -0.15020E-06 0.24666E-06 + 40 -0.2088315314E+03 -0.30621E-08 0.92818E-08 + 50 -0.2088315314E+03 -0.76965E-09 0.71498E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088315314E+03 ( -0.99444E+01/ion) + total orbital energy: 0.2180927773E+02 ( 0.45436E+00/electron) + hartree energy : 0.4815147020E+02 ( 0.10032E+01/electron) + exc-corr energy : -0.5248338636E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978823620E+03 ( -0.94230E+01/ion) + + kinetic (planewave) : 0.1479533161E+03 ( 0.30824E+01/electron) + V_local (planewave) : -0.1504068912E+03 ( -0.31335E+01/electron) + V_nl (planewave) : -0.4163678140E+01 ( -0.86743E-01/electron) + V_Coul (planewave) : 0.9630294040E+02 ( 0.20063E+01/electron) + V_xc. (planewave) : -0.6787640942E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8525935186E+00 + + orbital energies: + 0.6243961E+00 ( 16.991eV) + 0.5917380E+00 ( 16.102eV) + 0.5602210E+00 ( 15.245eV) + 0.5565659E+00 ( 15.145eV) + 0.5545899E+00 ( 15.091eV) + 0.5324448E+00 ( 14.489eV) + 0.5153369E+00 ( 14.023eV) + 0.5131554E+00 ( 13.964eV) + 0.4970021E+00 ( 13.524eV) + 0.4920282E+00 ( 13.389eV) + 0.4706156E+00 ( 12.806eV) + 0.4673353E+00 ( 12.717eV) + 0.4523696E+00 ( 12.310eV) + 0.4297002E+00 ( 11.693eV) + 0.4134927E+00 ( 11.252eV) + 0.4052572E+00 ( 11.028eV) + 0.3998232E+00 ( 10.880eV) + 0.3893227E+00 ( 10.594eV) + 0.3876913E+00 ( 10.550eV) + 0.3647374E+00 ( 9.925eV) + 0.3434987E+00 ( 9.347eV) + 0.3328664E+00 ( 9.058eV) + 0.3211166E+00 ( 8.738eV) + 0.3053183E+00 ( 8.308eV) + 0.2915646E+00 ( 7.934eV) + 0.2907214E+00 ( 7.911eV) + 0.2745958E+00 ( 7.472eV) + 0.2640960E+00 ( 7.186eV) + 0.2492392E+00 ( 6.782eV) + 0.2174101E+00 ( 5.916eV) + 0.2085338E+00 ( 5.675eV) + 0.1872755E+00 ( 5.096eV) + 0.1763672E+00 ( 4.799eV) + 0.1430513E+00 ( 3.893eV) + 0.1381067E+00 ( 3.758eV) + 0.9028815E-01 ( 2.457eV) + -0.6181207E-01 ( -1.682eV) + -0.9083040E-01 ( -2.472eV) + -0.1348659E+00 ( -3.670eV) + -0.1545701E+00 ( -4.206eV) + -0.1731365E+00 ( -4.711eV) + -0.1814493E+00 ( -4.938eV) + -0.1844090E+00 ( -5.018eV) + -0.2314190E+00 ( -6.297eV) + -0.2709319E+00 ( -7.372eV) + -0.3103957E+00 ( -8.446eV) + -0.3281623E+00 ( -8.930eV) + -0.4252521E+00 ( -11.572eV) + + Total PSPW energy : -0.2088315314E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306442E+01 + main loop : 0.165796E+02 + epilogue : 0.368371E-01 + total : 0.196808E+02 + cputime/step: 0.160967E+00 ( 103 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.125397E+00 0.121745E-02 + dot products : 0.343209E+01 0.333213E-01 + geodesic : 0.316293E+01 0.307081E-01 + ffm_dgemm : 0.546456E+00 0.530540E-02 + fmf_dgemm : 0.232098E+01 0.225338E-01 + m_diagonalize : 0.513856E-01 0.498890E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363268E+00 0.352688E-02 + local pseudopotentials : 0.599861E-03 0.582389E-05 + non-local pseudopotentials : 0.434934E+01 0.422266E-01 + hartree potentials : 0.157809E-01 0.153213E-03 + ion-ion interaction : 0.147596E+01 0.143297E-01 + structure factors : 0.129661E+00 0.125884E-02 + phase factors : 0.581741E-04 0.564797E-06 + masking and packing : 0.465994E+00 0.452421E-02 + queue fft : 0.476465E+01 0.462588E-01 + queue fft (serial) : 0.257305E+01 0.249811E-01 + queue fft (message passing): 0.179035E+01 0.173820E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:48 2011 <<< + Line search: + step= 0.62 grad=-2.7D-02 hess=-6.5D-02 energy= -208.831531 mode=negative + new step= 1.24 predicted energy= -208.924012 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971904600487 48.00000000000000 2.8095399513006214E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.623 -0.091 0.729 > + a2=< -0.041 10.972 0.009 > + a3=< -1.345 -0.057 10.002 > + reciprocal: b1=< 0.935 0.003 0.126 > + b2=< 0.007 0.573 0.004 > + b3=< -0.068 -0.001 0.619 > + lattice: a= 6.663 b= 10.972 c= 10.093 + alpha= 90.245 beta= 91.369 gamma= 90.994 + omega= 737.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62727920 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088083972E+03 -0.42356E-03 0.87194E-01 + 20 -0.2088091275E+03 -0.70643E-05 0.22035E-04 + 30 -0.2088091422E+03 -0.14947E-06 0.25756E-06 + 40 -0.2088091425E+03 -0.31301E-08 0.90460E-08 + 50 -0.2088091425E+03 -0.82142E-09 0.81452E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:28:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088091425E+03 ( -0.99433E+01/ion) + total orbital energy: 0.2178399436E+02 ( 0.45383E+00/electron) + hartree energy : 0.4807245711E+02 ( 0.10015E+01/electron) + exc-corr energy : -0.5249275183E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.1979162474E+03 ( -0.94246E+01/ion) + + kinetic (planewave) : 0.1480071934E+03 ( 0.30835E+01/electron) + V_local (planewave) : -0.1503199899E+03 ( -0.31317E+01/electron) + V_nl (planewave) : -0.4159803847E+01 ( -0.86663E-01/electron) + V_Coul (planewave) : 0.9614491422E+02 ( 0.20030E+01/electron) + V_xc. (planewave) : -0.6788831951E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8528180026E+00 + + orbital energies: + 0.6194553E+00 ( 16.856eV) + 0.5976047E+00 ( 16.262eV) + 0.5624443E+00 ( 15.305eV) + 0.5557903E+00 ( 15.124eV) + 0.5494718E+00 ( 14.952eV) + 0.5324056E+00 ( 14.488eV) + 0.5174652E+00 ( 14.081eV) + 0.5158503E+00 ( 14.037eV) + 0.4943663E+00 ( 13.452eV) + 0.4937357E+00 ( 13.435eV) + 0.4721404E+00 ( 12.848eV) + 0.4691665E+00 ( 12.767eV) + 0.4515460E+00 ( 12.287eV) + 0.4280760E+00 ( 11.649eV) + 0.4118050E+00 ( 11.206eV) + 0.4015331E+00 ( 10.926eV) + 0.3956717E+00 ( 10.767eV) + 0.3881948E+00 ( 10.563eV) + 0.3877725E+00 ( 10.552eV) + 0.3606498E+00 ( 9.814eV) + 0.3412889E+00 ( 9.287eV) + 0.3307917E+00 ( 9.001eV) + 0.3227267E+00 ( 8.782eV) + 0.3025043E+00 ( 8.232eV) + 0.2918897E+00 ( 7.943eV) + 0.2918505E+00 ( 7.942eV) + 0.2715402E+00 ( 7.389eV) + 0.2643292E+00 ( 7.193eV) + 0.2500003E+00 ( 6.803eV) + 0.2150881E+00 ( 5.853eV) + 0.2118245E+00 ( 5.764eV) + 0.1902033E+00 ( 5.176eV) + 0.1772178E+00 ( 4.822eV) + 0.1468001E+00 ( 3.995eV) + 0.1398130E+00 ( 3.805eV) + 0.9247796E-01 ( 2.516eV) + -0.6553908E-01 ( -1.783eV) + -0.8829909E-01 ( -2.403eV) + -0.1328272E+00 ( -3.614eV) + -0.1567669E+00 ( -4.266eV) + -0.1740358E+00 ( -4.736eV) + -0.1834049E+00 ( -4.991eV) + -0.1847126E+00 ( -5.026eV) + -0.2347503E+00 ( -6.388eV) + -0.2726219E+00 ( -7.418eV) + -0.3113119E+00 ( -8.471eV) + -0.3257622E+00 ( -8.865eV) + -0.4234625E+00 ( -11.523eV) + + Total PSPW energy : -0.2088091425E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305922E+01 + main loop : 0.166261E+02 + epilogue : 0.381691E-01 + total : 0.197235E+02 + cputime/step: 0.163001E+00 ( 102 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124403E+00 0.121963E-02 + dot products : 0.372424E+01 0.365121E-01 + geodesic : 0.306187E+01 0.300183E-01 + ffm_dgemm : 0.555268E+00 0.544380E-02 + fmf_dgemm : 0.222045E+01 0.217691E-01 + m_diagonalize : 0.512044E-01 0.502004E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.359899E+00 0.352842E-02 + local pseudopotentials : 0.619888E-03 0.607734E-05 + non-local pseudopotentials : 0.453577E+01 0.444684E-01 + hartree potentials : 0.155120E-01 0.152078E-03 + ion-ion interaction : 0.147577E+01 0.144683E-01 + structure factors : 0.129647E+00 0.127105E-02 + phase factors : 0.529289E-04 0.518911E-06 + masking and packing : 0.471724E+00 0.462475E-02 + queue fft : 0.471926E+01 0.462673E-01 + queue fft (serial) : 0.253362E+01 0.248395E-01 + queue fft (message passing): 0.177812E+01 0.174326E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:28:07 2011 <<< +warning: line search expected E= -208.924012 found E= -208.809143 Backtracking to alpha= 0.62 + + -------- + Step 59 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.09666940 5.27228716 3.12690940 + 2 Si 14.0000 4.13981837 5.55219814 7.53406792 + 3 Si 14.0000 1.30376220 9.68212005 4.37969093 + 4 Si 14.0000 3.93272557 1.14236525 6.28128639 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74689085 7.66249581 8.92183161 + 7 Mg 12.0000 4.48959692 3.16198949 1.73914571 + 8 O 8.0000 0.81959405 8.24700847 1.80343807 + 9 O 8.0000 4.41689373 2.57747684 8.85753925 + 10 O 8.0000 3.69154335 6.69200254 4.22090846 + 11 O 8.0000 1.54494443 4.13248276 6.44006886 + 12 O 8.0000 1.76966110 4.44916780 0.36264341 + 13 O 8.0000 3.46682668 6.37531751 10.29833391 + 14 O 8.0000 1.48044981 1.44627698 2.77014010 + 15 O 8.0000 3.75603796 9.37820832 7.89083722 + 16 O 8.0000 4.44043458 10.55282590 3.75795102 + 17 O 8.0000 0.79605320 0.27165940 6.90302630 + 18 O 8.0000 0.11109922 7.28889757 5.71682661 + 19 O 8.0000 5.12538855 3.53558773 4.94415071 + 20 H 1.0000 4.70571924 8.19910713 4.11765587 + 21 H 1.0000 0.53076854 2.62537817 6.54332145 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.627 -0.087 0.646 > + a2=< -0.038 10.975 0.005 > + a3=< -1.353 -0.064 10.010 > + a= 6.659 b= 10.975 c= 10.102 + alpha= 90.311 beta= 92.125 gamma= 90.942 + omega= 737.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.060 0.000 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:28:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978260013023 47.99999999999999 2.1739986976854198E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.627 -0.087 0.646 > + a2=< -0.038 10.975 0.005 > + a3=< -1.353 -0.064 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.060 0.000 0.620 > + lattice: a= 6.659 b= 10.975 c= 10.102 + alpha= 90.311 beta= 92.125 gamma= 90.942 + omega= 737.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62671261 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:28:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088307798E+03 -0.42578E-03 0.87199E-01 + 20 -0.2088315161E+03 -0.72527E-05 0.22652E-04 + 30 -0.2088315310E+03 -0.15019E-06 0.25988E-06 + 40 -0.2088315314E+03 -0.29523E-08 0.91096E-08 + 50 -0.2088315314E+03 -0.74382E-09 0.68493E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:28:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088315314E+03 ( -0.99444E+01/ion) + total orbital energy: 0.2180926374E+02 ( 0.45436E+00/electron) + hartree energy : 0.4815145601E+02 ( 0.10032E+01/electron) + exc-corr energy : -0.5248338591E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978823620E+03 ( -0.94230E+01/ion) + + kinetic (planewave) : 0.1479533107E+03 ( 0.30824E+01/electron) + V_local (planewave) : -0.1504068820E+03 ( -0.31335E+01/electron) + V_nl (planewave) : -0.4163668183E+01 ( -0.86743E-01/electron) + V_Coul (planewave) : 0.9630291203E+02 ( 0.20063E+01/electron) + V_xc. (planewave) : -0.6787640878E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8525936078E+00 + + orbital energies: + 0.6243955E+00 ( 16.991eV) + 0.5917379E+00 ( 16.102eV) + 0.5602209E+00 ( 15.245eV) + 0.5565660E+00 ( 15.145eV) + 0.5545897E+00 ( 15.091eV) + 0.5324447E+00 ( 14.489eV) + 0.5153369E+00 ( 14.023eV) + 0.5131555E+00 ( 13.964eV) + 0.4970020E+00 ( 13.524eV) + 0.4920278E+00 ( 13.389eV) + 0.4706154E+00 ( 12.806eV) + 0.4673353E+00 ( 12.717eV) + 0.4523694E+00 ( 12.310eV) + 0.4297000E+00 ( 11.693eV) + 0.4134926E+00 ( 11.252eV) + 0.4052575E+00 ( 11.028eV) + 0.3998231E+00 ( 10.880eV) + 0.3893227E+00 ( 10.594eV) + 0.3876910E+00 ( 10.550eV) + 0.3647374E+00 ( 9.925eV) + 0.3434983E+00 ( 9.347eV) + 0.3328667E+00 ( 9.058eV) + 0.3211163E+00 ( 8.738eV) + 0.3053181E+00 ( 8.308eV) + 0.2915644E+00 ( 7.934eV) + 0.2907212E+00 ( 7.911eV) + 0.2745958E+00 ( 7.472eV) + 0.2640959E+00 ( 7.186eV) + 0.2492388E+00 ( 6.782eV) + 0.2174104E+00 ( 5.916eV) + 0.2085333E+00 ( 5.675eV) + 0.1872752E+00 ( 5.096eV) + 0.1763671E+00 ( 4.799eV) + 0.1430511E+00 ( 3.893eV) + 0.1381063E+00 ( 3.758eV) + 0.9028795E-01 ( 2.457eV) + -0.6181242E-01 ( -1.682eV) + -0.9083022E-01 ( -2.472eV) + -0.1348659E+00 ( -3.670eV) + -0.1545704E+00 ( -4.206eV) + -0.1731367E+00 ( -4.711eV) + -0.1814494E+00 ( -4.938eV) + -0.1844092E+00 ( -5.018eV) + -0.2314193E+00 ( -6.297eV) + -0.2709319E+00 ( -7.372eV) + -0.3103957E+00 ( -8.446eV) + -0.3281626E+00 ( -8.930eV) + -0.4252523E+00 ( -11.572eV) + + Total PSPW energy : -0.2088315314E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.02027 0.00715 0.03574 ) + 2 Si ( 0.02027 -0.00715 -0.03574 ) + 3 Si ( -0.00426 0.00304 -0.05434 ) + 4 Si ( 0.00426 -0.00304 0.05434 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00905 0.01120 0.00038 ) + 7 Mg ( -0.00905 -0.01120 -0.00038 ) + 8 O ( 0.03566 0.01196 0.00718 ) + 9 O ( -0.03566 -0.01196 -0.00718 ) + 10 O ( -0.01564 0.02833 0.01542 ) + 11 O ( 0.01564 -0.02833 -0.01542 ) + 12 O ( -0.01321 -0.01763 -0.03256 ) + 13 O ( 0.01321 0.01763 0.03256 ) + 14 O ( 0.01479 -0.02046 -0.02507 ) + 15 O ( -0.01479 0.02046 0.02507 ) + 16 O ( -0.01213 -0.02803 -0.00669 ) + 17 O ( 0.01213 0.02803 0.00669 ) + 18 O ( -0.05969 -0.02737 0.01410 ) + 19 O ( 0.05969 0.02737 -0.01410 ) + 20 H ( -0.00271 -0.00435 -0.03923 ) + 21 H ( 0.00271 0.00435 0.03923 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.187315E+00 + |F|/nion = 0.891976E-02 + max|Fatom|= 0.671645E-01 ( 3.454eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05450 0.05128 -0.03197 ) + ( 0.07603 -0.00099 -0.04153 ) + ( -0.02293 -0.03301 0.09898 ) + =================================================== + |S| = 0.15982E+00 + pressure = 0.508E-01 au + = 0.150E+02 Mbar + = 0.150E+04 GPa + = 0.148E+08 atm + + + dE/da = 0.05103 + dE/db = -0.00118 + dE/dc = 0.10263 + dE/dalpha = 0.41542 + dE/dbeta = 0.18760 + dE/dgamma = -0.50949 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305979E+01 + main loop : 0.220496E+02 + epilogue : 0.374451E-01 + total : 0.251468E+02 + cputime/step: 0.224996E+00 ( 98 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.147447E+00 0.150456E-02 + dot products : 0.433637E+01 0.442487E-01 + geodesic : 0.327255E+01 0.333934E-01 + ffm_dgemm : 0.570638E+00 0.582284E-02 + fmf_dgemm : 0.236701E+01 0.241531E-01 + m_diagonalize : 0.518525E-01 0.529107E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.346301E+00 0.353368E-02 + local pseudopotentials : 0.445724E-02 0.454820E-04 + non-local pseudopotentials : 0.533799E+01 0.544693E-01 + hartree potentials : 0.160789E-01 0.164071E-03 + ion-ion interaction : 0.242322E+01 0.247268E-01 + structure factors : 0.151664E+00 0.154759E-02 + phase factors : 0.789165E-04 0.805271E-06 + masking and packing : 0.479694E+00 0.489484E-02 + queue fft : 0.474646E+01 0.484333E-01 + queue fft (serial) : 0.248027E+01 0.253089E-01 + queue fft (message passing): 0.185211E+01 0.188991E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:28:32 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 59 -208.83153137 -4.2D-02 0.53837 0.20571 0.01041 0.08320 4817.0 + + + Taking step in negative mode 1 eval=-8.8D+00 grad= 9.5D-02 step=-1.1D-02 + Restricting overall step due to large component. alpha= 0.70 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:28:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967980712205 47.99999999999999 3.2019287795037599E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.621 -0.093 0.729 > + a2=< -0.042 10.975 0.010 > + a3=< -1.345 -0.056 10.002 > + reciprocal: b1=< 0.935 0.003 0.126 > + b2=< 0.008 0.573 0.004 > + b3=< -0.068 -0.001 0.619 > + lattice: a= 6.662 b= 10.975 c= 10.093 + alpha= 90.235 beta= 91.368 gamma= 91.013 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62705535 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:28:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088181124E+03 -0.26904E-03 0.53475E-01 + 20 -0.2088185630E+03 -0.44676E-05 0.11205E-04 + 30 -0.2088185727E+03 -0.10287E-06 0.18855E-06 + 40 -0.2088185729E+03 -0.18988E-08 0.58411E-08 + 50 -0.2088185729E+03 -0.96254E-09 0.18793E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:28:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088185729E+03 ( -0.99437E+01/ion) + total orbital energy: 0.2176967753E+02 ( 0.45353E+00/electron) + hartree energy : 0.4809848044E+02 ( 0.10021E+01/electron) + exc-corr energy : -0.5249158414E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.1978857967E+03 ( -0.94231E+01/ion) + + kinetic (planewave) : 0.1479859039E+03 ( 0.30830E+01/electron) + V_local (planewave) : -0.1503535437E+03 ( -0.31324E+01/electron) + V_nl (planewave) : -0.4172032787E+01 ( -0.86917E-01/electron) + V_Coul (planewave) : 0.9619696087E+02 ( 0.20041E+01/electron) + V_xc. (planewave) : -0.6788761083E+02 ( -0.14143E+01/electron) + Virial Coefficient : -0.8528935733E+00 + + orbital energies: + 0.6196097E+00 ( 16.861eV) + 0.5958031E+00 ( 16.213eV) + 0.5605599E+00 ( 15.254eV) + 0.5567263E+00 ( 15.149eV) + 0.5530095E+00 ( 15.048eV) + 0.5306470E+00 ( 14.440eV) + 0.5163592E+00 ( 14.051eV) + 0.5149077E+00 ( 14.011eV) + 0.4943940E+00 ( 13.453eV) + 0.4929801E+00 ( 13.415eV) + 0.4707787E+00 ( 12.811eV) + 0.4677811E+00 ( 12.729eV) + 0.4524033E+00 ( 12.311eV) + 0.4276060E+00 ( 11.636eV) + 0.4125346E+00 ( 11.226eV) + 0.4037926E+00 ( 10.988eV) + 0.3960511E+00 ( 10.777eV) + 0.3894260E+00 ( 10.597eV) + 0.3892842E+00 ( 10.593eV) + 0.3619586E+00 ( 9.849eV) + 0.3414789E+00 ( 9.292eV) + 0.3310852E+00 ( 9.009eV) + 0.3212263E+00 ( 8.741eV) + 0.3040627E+00 ( 8.274eV) + 0.2922912E+00 ( 7.954eV) + 0.2911632E+00 ( 7.923eV) + 0.2726102E+00 ( 7.418eV) + 0.2638151E+00 ( 7.179eV) + 0.2497691E+00 ( 6.797eV) + 0.2155493E+00 ( 5.865eV) + 0.2096216E+00 ( 5.704eV) + 0.1885264E+00 ( 5.130eV) + 0.1764167E+00 ( 4.801eV) + 0.1447990E+00 ( 3.940eV) + 0.1386319E+00 ( 3.772eV) + 0.9112963E-01 ( 2.480eV) + -0.6400351E-01 ( -1.742eV) + -0.8912838E-01 ( -2.425eV) + -0.1325115E+00 ( -3.606eV) + -0.1571343E+00 ( -4.276eV) + -0.1751471E+00 ( -4.766eV) + -0.1832251E+00 ( -4.986eV) + -0.1849233E+00 ( -5.032eV) + -0.2325548E+00 ( -6.328eV) + -0.2718912E+00 ( -7.399eV) + -0.3108880E+00 ( -8.460eV) + -0.3279920E+00 ( -8.925eV) + -0.4245510E+00 ( -11.553eV) + + Total PSPW energy : -0.2088185729E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306201E+01 + main loop : 0.165600E+02 + epilogue : 0.376141E-01 + total : 0.196596E+02 + cputime/step: 0.170722E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.121033E+00 0.124776E-02 + dot products : 0.369935E+01 0.381376E-01 + geodesic : 0.298571E+01 0.307805E-01 + ffm_dgemm : 0.538085E+00 0.554726E-02 + fmf_dgemm : 0.223300E+01 0.230207E-01 + m_diagonalize : 0.493779E-01 0.509051E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342834E+00 0.353437E-02 + local pseudopotentials : 0.593901E-03 0.612269E-05 + non-local pseudopotentials : 0.467211E+01 0.481661E-01 + hartree potentials : 0.156646E-01 0.161490E-03 + ion-ion interaction : 0.147526E+01 0.152088E-01 + structure factors : 0.131052E+00 0.135105E-02 + phase factors : 0.779629E-04 0.803741E-06 + masking and packing : 0.453142E+00 0.467156E-02 + queue fft : 0.461369E+01 0.475638E-01 + queue fft (serial) : 0.242794E+01 0.250303E-01 + queue fft (message passing): 0.178169E+01 0.183679E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:28:52 2011 <<< + Line search: + step= 0.70 grad=-2.0D-02 hess= 5.5D-02 energy= -208.818573 mode=bracket + new step= 0.18 predicted energy= -208.833341 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:28:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982659584441 48.00000000000001 1.7340415558919631E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.626 -0.088 0.667 > + a2=< -0.039 10.975 0.006 > + a3=< -1.351 -0.062 10.008 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.062 -0.001 0.619 > + lattice: a= 6.660 b= 10.975 c= 10.099 + alpha= 90.291 beta= 91.928 gamma= 90.960 + omega= 737.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62678866 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:28:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088234998E+03 -0.15022E-03 0.29284E-01 + 20 -0.2088237495E+03 -0.24622E-05 0.62583E-05 + 30 -0.2088237549E+03 -0.56994E-07 0.10957E-06 + 40 -0.2088237550E+03 -0.10765E-08 0.33109E-08 + 50 -0.2088237550E+03 -0.63309E-09 0.34774E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088237550E+03 ( -0.99440E+01/ion) + total orbital energy: 0.2179752903E+02 ( 0.45412E+00/electron) + hartree energy : 0.4813106693E+02 ( 0.10027E+01/electron) + exc-corr energy : -0.5248435949E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978836518E+03 ( -0.94230E+01/ion) + + kinetic (planewave) : 0.1479500916E+03 ( 0.30823E+01/electron) + V_local (planewave) : -0.1503760000E+03 ( -0.31328E+01/electron) + V_nl (planewave) : -0.4160902331E+01 ( -0.86685E-01/electron) + V_Coul (planewave) : 0.9626213386E+02 ( 0.20055E+01/electron) + V_xc. (planewave) : -0.6787779412E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8526697159E+00 + + orbital energies: + 0.6232870E+00 ( 16.961eV) + 0.5929968E+00 ( 16.136eV) + 0.5593076E+00 ( 15.220eV) + 0.5578267E+00 ( 15.179eV) + 0.5542433E+00 ( 15.082eV) + 0.5319588E+00 ( 14.475eV) + 0.5157082E+00 ( 14.033eV) + 0.5134269E+00 ( 13.971eV) + 0.4962583E+00 ( 13.504eV) + 0.4922906E+00 ( 13.396eV) + 0.4706182E+00 ( 12.806eV) + 0.4674613E+00 ( 12.720eV) + 0.4524379E+00 ( 12.312eV) + 0.4291731E+00 ( 11.678eV) + 0.4131172E+00 ( 11.242eV) + 0.4048570E+00 ( 11.017eV) + 0.3987623E+00 ( 10.851eV) + 0.3892475E+00 ( 10.592eV) + 0.3883383E+00 ( 10.567eV) + 0.3640321E+00 ( 9.906eV) + 0.3429180E+00 ( 9.331eV) + 0.3322607E+00 ( 9.041eV) + 0.3212052E+00 ( 8.741eV) + 0.3048749E+00 ( 8.296eV) + 0.2917562E+00 ( 7.939eV) + 0.2907403E+00 ( 7.912eV) + 0.2740816E+00 ( 7.458eV) + 0.2640129E+00 ( 7.184eV) + 0.2493636E+00 ( 6.786eV) + 0.2169384E+00 ( 5.903eV) + 0.2088656E+00 ( 5.684eV) + 0.1875850E+00 ( 5.104eV) + 0.1763859E+00 ( 4.800eV) + 0.1434457E+00 ( 3.903eV) + 0.1382440E+00 ( 3.762eV) + 0.9037098E-01 ( 2.459eV) + -0.6242133E-01 ( -1.699eV) + -0.9045844E-01 ( -2.462eV) + -0.1342879E+00 ( -3.654eV) + -0.1553338E+00 ( -4.227eV) + -0.1736857E+00 ( -4.726eV) + -0.1819761E+00 ( -4.952eV) + -0.1846214E+00 ( -5.024eV) + -0.2317339E+00 ( -6.306eV) + -0.2712153E+00 ( -7.380eV) + -0.3105704E+00 ( -8.451eV) + -0.3281956E+00 ( -8.931eV) + -0.4251337E+00 ( -11.569eV) + + Total PSPW energy : -0.2088237550E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306305E+01 + main loop : 0.153948E+02 + epilogue : 0.373549E-01 + total : 0.184952E+02 + cputime/step: 0.160363E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117199E+00 0.122083E-02 + dot products : 0.322110E+01 0.335531E-01 + geodesic : 0.274969E+01 0.286426E-01 + ffm_dgemm : 0.509903E+00 0.531149E-02 + fmf_dgemm : 0.208074E+01 0.216744E-01 + m_diagonalize : 0.474727E-01 0.494507E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339050E+00 0.353177E-02 + local pseudopotentials : 0.578880E-03 0.603000E-05 + non-local pseudopotentials : 0.411463E+01 0.428607E-01 + hartree potentials : 0.145922E-01 0.152002E-03 + ion-ion interaction : 0.147537E+01 0.153684E-01 + structure factors : 0.125208E+00 0.130425E-02 + phase factors : 0.576973E-04 0.601014E-06 + masking and packing : 0.434256E+00 0.452350E-02 + queue fft : 0.439680E+01 0.458000E-01 + queue fft (serial) : 0.237620E+01 0.247521E-01 + queue fft (message passing): 0.163786E+01 0.170610E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995875781833 47.99999999999999 4.1242181666234501E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.627 -0.087 0.651 > + a2=< -0.038 10.975 0.005 > + a3=< -1.352 -0.063 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.101 + alpha= 90.306 beta= 92.076 gamma= 90.946 + omega= 737.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62673078 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088221254E+03 -0.10743E-04 0.20442E-02 + 20 -0.2088221430E+03 -0.17793E-06 0.44682E-06 + 30 -0.2088221434E+03 -0.41537E-08 0.76597E-08 + 40 -0.2088221434E+03 -0.85457E-09 0.13237E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088221434E+03 ( -0.99439E+01/ion) + total orbital energy: 0.2180768300E+02 ( 0.45433E+00/electron) + hartree energy : 0.4813977287E+02 ( 0.10029E+01/electron) + exc-corr energy : -0.5248218342E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978827139E+03 ( -0.94230E+01/ion) + + kinetic (planewave) : 0.1479347476E+03 ( 0.30820E+01/electron) + V_local (planewave) : -0.1503783698E+03 ( -0.31329E+01/electron) + V_nl (planewave) : -0.4153396812E+01 ( -0.86529E-01/electron) + V_Coul (planewave) : 0.9627954575E+02 ( 0.20058E+01/electron) + V_xc. (planewave) : -0.6787484375E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8525857964E+00 + + orbital energies: + 0.6240322E+00 ( 16.981eV) + 0.5922125E+00 ( 16.115eV) + 0.5600202E+00 ( 15.239eV) + 0.5570127E+00 ( 15.157eV) + 0.5546441E+00 ( 15.093eV) + 0.5322049E+00 ( 14.482eV) + 0.5154949E+00 ( 14.027eV) + 0.5132029E+00 ( 13.965eV) + 0.4970576E+00 ( 13.526eV) + 0.4922356E+00 ( 13.395eV) + 0.4706187E+00 ( 12.806eV) + 0.4674846E+00 ( 12.721eV) + 0.4525270E+00 ( 12.314eV) + 0.4295614E+00 ( 11.689eV) + 0.4133895E+00 ( 11.249eV) + 0.4051549E+00 ( 11.025eV) + 0.3997663E+00 ( 10.878eV) + 0.3892418E+00 ( 10.592eV) + 0.3880592E+00 ( 10.560eV) + 0.3645414E+00 ( 9.920eV) + 0.3433778E+00 ( 9.344eV) + 0.3326725E+00 ( 9.053eV) + 0.3211122E+00 ( 8.738eV) + 0.3051891E+00 ( 8.305eV) + 0.2916140E+00 ( 7.935eV) + 0.2908455E+00 ( 7.914eV) + 0.2744588E+00 ( 7.468eV) + 0.2640512E+00 ( 7.185eV) + 0.2493633E+00 ( 6.786eV) + 0.2173072E+00 ( 5.913eV) + 0.2086125E+00 ( 5.677eV) + 0.1873891E+00 ( 5.099eV) + 0.1763481E+00 ( 4.799eV) + 0.1431147E+00 ( 3.894eV) + 0.1380947E+00 ( 3.758eV) + 0.9024537E-01 ( 2.456eV) + -0.6196287E-01 ( -1.686eV) + -0.9079842E-01 ( -2.471eV) + -0.1347740E+00 ( -3.667eV) + -0.1548015E+00 ( -4.212eV) + -0.1733292E+00 ( -4.717eV) + -0.1816194E+00 ( -4.942eV) + -0.1845646E+00 ( -5.022eV) + -0.2315002E+00 ( -6.299eV) + -0.2710454E+00 ( -7.376eV) + -0.3105039E+00 ( -8.449eV) + -0.3282326E+00 ( -8.932eV) + -0.4252846E+00 ( -11.573eV) + + Total PSPW energy : -0.2088221434E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306014E+01 + main loop : 0.118532E+02 + epilogue : 0.365939E-01 + total : 0.149500E+02 + cputime/step: 0.155963E+00 ( 76 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.919695E-01 0.121012E-02 + dot products : 0.237021E+01 0.311870E-01 + geodesic : 0.210591E+01 0.277094E-01 + ffm_dgemm : 0.417330E+00 0.549118E-02 + fmf_dgemm : 0.166925E+01 0.219639E-01 + m_diagonalize : 0.396433E-01 0.521622E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268142E+00 0.352818E-02 + local pseudopotentials : 0.595808E-03 0.783958E-05 + non-local pseudopotentials : 0.306577E+01 0.403391E-01 + hartree potentials : 0.114932E-01 0.151226E-03 + ion-ion interaction : 0.118371E+01 0.155751E-01 + structure factors : 0.961013E-01 0.126449E-02 + phase factors : 0.669956E-04 0.881521E-06 + masking and packing : 0.343956E+00 0.452574E-02 + queue fft : 0.342394E+01 0.450519E-01 + queue fft (serial) : 0.187708E+01 0.246984E-01 + queue fft (message passing): 0.125701E+01 0.165396E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987639797332 48.00000000000001 1.2360202667593967E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.628 -0.086 0.640 > + a2=< -0.038 10.975 0.004 > + a3=< -1.353 -0.064 10.011 > + reciprocal: b1=< 0.936 0.003 0.127 > + b2=< 0.007 0.573 0.005 > + b3=< -0.060 0.000 0.620 > + lattice: a= 6.659 b= 10.975 c= 10.102 + alpha= 90.316 beta= 92.174 gamma= 90.937 + omega= 737.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62669500 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088215472E+03 -0.54453E-05 0.92958E-03 + 20 -0.2088215565E+03 -0.10223E-06 0.25636E-06 + 30 -0.2088215567E+03 -0.25431E-08 0.54867E-08 + 40 -0.2088215567E+03 -0.80598E-09 0.62869E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088215567E+03 ( -0.99439E+01/ion) + total orbital energy: 0.2181400078E+02 ( 0.45446E+00/electron) + hartree energy : 0.4814567163E+02 ( 0.10030E+01/electron) + exc-corr energy : -0.5248068915E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1978819896E+03 ( -0.94230E+01/ion) + + kinetic (planewave) : 0.1479211886E+03 ( 0.30817E+01/electron) + V_local (planewave) : -0.1503808994E+03 ( -0.31329E+01/electron) + V_nl (planewave) : -0.4144838805E+01 ( -0.86351E-01/electron) + V_Coul (planewave) : 0.9629134326E+02 ( 0.20061E+01/electron) + V_xc. (planewave) : -0.6787279294E+02 ( -0.14140E+01/electron) + Virial Coefficient : -0.8525295734E+00 + + orbital energies: + 0.6245703E+00 ( 16.996eV) + 0.5915538E+00 ( 16.097eV) + 0.5604729E+00 ( 15.251eV) + 0.5564812E+00 ( 15.143eV) + 0.5549866E+00 ( 15.102eV) + 0.5325915E+00 ( 14.493eV) + 0.5153248E+00 ( 14.023eV) + 0.5130774E+00 ( 13.962eV) + 0.4971704E+00 ( 13.529eV) + 0.4919956E+00 ( 13.388eV) + 0.4706391E+00 ( 12.807eV) + 0.4675790E+00 ( 12.724eV) + 0.4525223E+00 ( 12.314eV) + 0.4298677E+00 ( 11.697eV) + 0.4136555E+00 ( 11.256eV) + 0.4055421E+00 ( 11.035eV) + 0.4001833E+00 ( 10.890eV) + 0.3893557E+00 ( 10.595eV) + 0.3877580E+00 ( 10.552eV) + 0.3648966E+00 ( 9.929eV) + 0.3436716E+00 ( 9.352eV) + 0.3331482E+00 ( 9.065eV) + 0.3210678E+00 ( 8.737eV) + 0.3054138E+00 ( 8.311eV) + 0.2915005E+00 ( 7.932eV) + 0.2907008E+00 ( 7.910eV) + 0.2747897E+00 ( 7.477eV) + 0.2640787E+00 ( 7.186eV) + 0.2492601E+00 ( 6.783eV) + 0.2176561E+00 ( 5.923eV) + 0.2085470E+00 ( 5.675eV) + 0.1871642E+00 ( 5.093eV) + 0.1763416E+00 ( 4.799eV) + 0.1428474E+00 ( 3.887eV) + 0.1381413E+00 ( 3.759eV) + 0.9024951E-01 ( 2.456eV) + -0.6176143E-01 ( -1.681eV) + -0.9109711E-01 ( -2.479eV) + -0.1351499E+00 ( -3.678eV) + -0.1544535E+00 ( -4.203eV) + -0.1731073E+00 ( -4.711eV) + -0.1814153E+00 ( -4.937eV) + -0.1844426E+00 ( -5.019eV) + -0.2314092E+00 ( -6.297eV) + -0.2709933E+00 ( -7.374eV) + -0.3104297E+00 ( -8.447eV) + -0.3282021E+00 ( -8.931eV) + -0.4253405E+00 ( -11.574eV) + + Total PSPW energy : -0.2088215567E+03 === Spin Contamination === @@ -281535,39 +74882,39 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au cputime in seconds prologue : 0.306680E+01 - main loop : 0.147666E+02 - epilogue : 0.398090E-01 - total : 0.178733E+02 - cputime/step: 0.152233E+00 ( 97 evalulations, 42 linesearches) + main loop : 0.126313E+02 + epilogue : 0.365901E-01 + total : 0.157347E+02 + cputime/step: 0.166202E+00 ( 76 evalulations, 33 linesearches) Time spent doing total step - FFTs : 0.122163E+00 0.125941E-02 - dot products : 0.267734E+01 0.276014E-01 - geodesic : 0.291363E+01 0.300374E-01 - ffm_dgemm : 0.538263E+00 0.554911E-02 - fmf_dgemm : 0.215059E+01 0.221711E-01 - m_diagonalize : 0.496492E-01 0.511848E-03 + FFTs : 0.935836E-01 0.123136E-02 + dot products : 0.256892E+01 0.338016E-01 + geodesic : 0.226095E+01 0.297494E-01 + ffm_dgemm : 0.414423E+00 0.545294E-02 + fmf_dgemm : 0.182907E+01 0.240667E-01 + m_diagonalize : 0.385520E-01 0.507264E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.343851E+00 0.354486E-02 - local pseudopotentials : 0.627041E-03 0.646434E-05 - non-local pseudopotentials : 0.336337E+01 0.346739E-01 - hartree potentials : 0.125804E-01 0.129695E-03 - ion-ion interaction : 0.147663E+01 0.152230E-01 - structure factors : 0.108711E+00 0.112073E-02 - phase factors : 0.500679E-04 0.516164E-06 - masking and packing : 0.515912E+00 0.531868E-02 - queue fft : 0.463496E+01 0.477831E-01 - queue fft (serial) : 0.251101E+01 0.258867E-01 - queue fft (message passing): 0.176594E+01 0.182056E-01 + exchange correlation : 0.267864E+00 0.352452E-02 + local pseudopotentials : 0.578165E-03 0.760743E-05 + non-local pseudopotentials : 0.344141E+01 0.452817E-01 + hartree potentials : 0.123072E-01 0.161936E-03 + ion-ion interaction : 0.118054E+01 0.155335E-01 + structure factors : 0.102981E+00 0.135501E-02 + phase factors : 0.660419E-04 0.868973E-06 + masking and packing : 0.357842E+00 0.470845E-02 + queue fft : 0.356562E+01 0.469160E-01 + queue fft (serial) : 0.189415E+01 0.249230E-01 + queue fft (message passing): 0.135898E+01 0.178813E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:46:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:29:41 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -281583,7 +74930,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:46:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:29:41 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -281613,7 +74960,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995412291745 47.99999999999999 4.5877082548884118E-005 + 47.99995184714044 48.00000000000001 4.8152859555727900E-005 number of processors used: 1 processor grid : 1 x 1 @@ -281670,20 +75017,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.270 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.589 beta= 92.211 gamma= 93.720 - omega= 725.4 + lattice: a1=< 6.627 -0.087 0.651 > + a2=< -0.038 10.975 0.005 > + a3=< -1.352 -0.063 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.101 + alpha= 90.306 beta= 92.076 gamma= 90.946 + omega= 737.7 - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563991 + madelung= 1.62673078 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -281698,85 +75045,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:47:01 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:29:44 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089101030E+03 -0.37185E-05 0.51373E-03 - 20 -0.2089101096E+03 -0.43346E-07 0.20902E-06 - 30 -0.2089101097E+03 -0.86813E-09 0.20459E-08 - 40 -0.2089101097E+03 -0.68853E-09 0.28834E-11 + 10 -0.2088223902E+03 -0.55172E-05 0.92298E-03 + 20 -0.2088223997E+03 -0.10344E-06 0.25954E-06 + 30 -0.2088224000E+03 -0.26150E-08 0.57760E-08 + 40 -0.2088224000E+03 -0.82898E-09 0.63543E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:47:12 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:29:56 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089101097E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2248330940E+02 ( 0.46840E+00/electron) - hartree energy : 0.4519001049E+02 ( 0.94146E+00/electron) - exc-corr energy : -0.5270463671E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016487863E+03 ( -0.96023E+01/ion) + total energy : -0.2088224000E+03 ( -0.99439E+01/ion) + total orbital energy: 0.2180733802E+02 ( 0.45432E+00/electron) + hartree energy : 0.4814010907E+02 ( 0.10029E+01/electron) + exc-corr energy : -0.5248220943E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978823086E+03 ( -0.94230E+01/ion) - kinetic (planewave) : 0.1487905943E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444156193E+03 ( -0.30087E+01/electron) - V_nl (planewave) : -0.4121672145E+01 ( -0.85868E-01/electron) - V_Coul (planewave) : 0.9038002098E+02 ( 0.18829E+01/electron) - V_xc. (planewave) : -0.6815001439E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488929391E+00 + kinetic (planewave) : 0.1479346151E+03 ( 0.30820E+01/electron) + V_local (planewave) : -0.1503790582E+03 ( -0.31329E+01/electron) + V_nl (planewave) : -0.4153547855E+01 ( -0.86532E-01/electron) + V_Coul (planewave) : 0.9628021815E+02 ( 0.20058E+01/electron) + V_xc. (planewave) : -0.6787488914E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8525879963E+00 orbital energies: - 0.6069769E+00 ( 16.517eV) - 0.5940773E+00 ( 16.166eV) - 0.5825011E+00 ( 15.851eV) - 0.5537548E+00 ( 15.069eV) - 0.5478808E+00 ( 14.909eV) - 0.5287471E+00 ( 14.388eV) - 0.5203371E+00 ( 14.159eV) - 0.5119654E+00 ( 13.931eV) - 0.4905270E+00 ( 13.348eV) - 0.4841891E+00 ( 13.176eV) - 0.4632984E+00 ( 12.607eV) - 0.4607543E+00 ( 12.538eV) - 0.4548486E+00 ( 12.377eV) - 0.4438767E+00 ( 12.079eV) - 0.4346358E+00 ( 11.827eV) - 0.4328478E+00 ( 11.778eV) - 0.4068624E+00 ( 11.071eV) - 0.4052679E+00 ( 11.028eV) - 0.3875884E+00 ( 10.547eV) - 0.3529151E+00 ( 9.603eV) - 0.3413392E+00 ( 9.288eV) - 0.3365957E+00 ( 9.159eV) - 0.3309770E+00 ( 9.006eV) - 0.3088515E+00 ( 8.404eV) - 0.3014514E+00 ( 8.203eV) - 0.2970269E+00 ( 8.083eV) - 0.2844311E+00 ( 7.740eV) - 0.2724343E+00 ( 7.413eV) - 0.2525115E+00 ( 6.871eV) - 0.2333692E+00 ( 6.350eV) - 0.2103797E+00 ( 5.725eV) - 0.2020919E+00 ( 5.499eV) - 0.1743074E+00 ( 4.743eV) - 0.1717369E+00 ( 4.673eV) - 0.1696021E+00 ( 4.615eV) - 0.1314398E+00 ( 3.577eV) - -0.7401850E-01 ( -2.014eV) - -0.8342945E-01 ( -2.270eV) - -0.1367301E+00 ( -3.721eV) - -0.1457512E+00 ( -3.966eV) - -0.1581879E+00 ( -4.305eV) - -0.1839507E+00 ( -5.006eV) - -0.1852082E+00 ( -5.040eV) - -0.2335239E+00 ( -6.355eV) - -0.2511184E+00 ( -6.833eV) - -0.2864704E+00 ( -7.795eV) - -0.2987226E+00 ( -8.129eV) - -0.4036316E+00 ( -10.983eV) + 0.6240630E+00 ( 16.982eV) + 0.5922080E+00 ( 16.115eV) + 0.5600491E+00 ( 15.240eV) + 0.5569909E+00 ( 15.157eV) + 0.5547381E+00 ( 15.095eV) + 0.5322064E+00 ( 14.482eV) + 0.5155061E+00 ( 14.028eV) + 0.5131630E+00 ( 13.964eV) + 0.4970564E+00 ( 13.526eV) + 0.4922330E+00 ( 13.394eV) + 0.4706164E+00 ( 12.806eV) + 0.4674481E+00 ( 12.720eV) + 0.4525142E+00 ( 12.314eV) + 0.4295525E+00 ( 11.689eV) + 0.4134159E+00 ( 11.250eV) + 0.4051870E+00 ( 11.026eV) + 0.3997506E+00 ( 10.878eV) + 0.3892263E+00 ( 10.591eV) + 0.3880472E+00 ( 10.559eV) + 0.3645869E+00 ( 9.921eV) + 0.3433302E+00 ( 9.343eV) + 0.3327220E+00 ( 9.054eV) + 0.3210692E+00 ( 8.737eV) + 0.3051542E+00 ( 8.304eV) + 0.2916170E+00 ( 7.935eV) + 0.2908529E+00 ( 7.915eV) + 0.2744550E+00 ( 7.468eV) + 0.2640325E+00 ( 7.185eV) + 0.2493511E+00 ( 6.785eV) + 0.2173301E+00 ( 5.914eV) + 0.2085538E+00 ( 5.675eV) + 0.1873729E+00 ( 5.099eV) + 0.1763699E+00 ( 4.799eV) + 0.1430505E+00 ( 3.893eV) + 0.1380741E+00 ( 3.757eV) + 0.9021386E-01 ( 2.455eV) + -0.6187461E-01 ( -1.684eV) + -0.9079391E-01 ( -2.471eV) + -0.1347697E+00 ( -3.667eV) + -0.1548324E+00 ( -4.213eV) + -0.1733446E+00 ( -4.717eV) + -0.1816462E+00 ( -4.943eV) + -0.1846056E+00 ( -5.023eV) + -0.2314812E+00 ( -6.299eV) + -0.2710025E+00 ( -7.374eV) + -0.3104856E+00 ( -8.449eV) + -0.3282889E+00 ( -8.933eV) + -0.4253143E+00 ( -11.573eV) - Total PSPW energy : -0.2089101097E+03 + Total PSPW energy : -0.2088224000E+03 === Spin Contamination === @@ -281812,40 +75159,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.310170E+01 - main loop : 0.107327E+02 - epilogue : 0.401680E-01 - total : 0.138746E+02 - cputime/step: 0.151165E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.306289E+01 + main loop : 0.121135E+02 + epilogue : 0.370219E-01 + total : 0.152134E+02 + cputime/step: 0.161514E+00 ( 75 evalulations, 33 linesearches) Time spent doing total step - FFTs : 0.902154E-01 0.127064E-02 - dot products : 0.189249E+01 0.266548E-01 - geodesic : 0.195030E+01 0.274690E-01 - ffm_dgemm : 0.396493E+00 0.558440E-02 - fmf_dgemm : 0.155883E+01 0.219554E-01 - m_diagonalize : 0.369771E-01 0.520804E-03 + FFTs : 0.930858E-01 0.124114E-02 + dot products : 0.248390E+01 0.331187E-01 + geodesic : 0.208191E+01 0.277589E-01 + ffm_dgemm : 0.411029E+00 0.548039E-02 + fmf_dgemm : 0.165297E+01 0.220396E-01 + m_diagonalize : 0.389051E-01 0.518735E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251519E+00 0.354252E-02 - local pseudopotentials : 0.638962E-03 0.899946E-05 - non-local pseudopotentials : 0.246530E+01 0.347226E-01 - hartree potentials : 0.889707E-02 0.125311E-03 - ion-ion interaction : 0.118129E+01 0.166379E-01 - structure factors : 0.842276E-01 0.118630E-02 - phase factors : 0.519753E-04 0.732046E-06 - masking and packing : 0.380670E+00 0.536155E-02 - queue fft : 0.338172E+01 0.476299E-01 - queue fft (serial) : 0.183041E+01 0.257805E-01 - queue fft (message passing): 0.128910E+01 0.181563E-01 + exchange correlation : 0.264931E+00 0.353241E-02 + local pseudopotentials : 0.586033E-03 0.781377E-05 + non-local pseudopotentials : 0.324500E+01 0.432667E-01 + hartree potentials : 0.122399E-01 0.163199E-03 + ion-ion interaction : 0.118088E+01 0.157451E-01 + structure factors : 0.100027E+00 0.133369E-02 + phase factors : 0.569820E-04 0.759761E-06 + masking and packing : 0.342267E+00 0.456356E-02 + queue fft : 0.346565E+01 0.462087E-01 + queue fft (serial) : 0.185890E+01 0.247853E-01 + queue fft (message passing): 0.130323E+01 0.173764E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:47:12 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:29:56 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -281861,561 +75208,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:47:12 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995420536456 48.00000000000000 4.5794635440188358E-005 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.276 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.720 - alpha= 86.590 beta= 92.245 gamma= 93.711 - omega= 725.6 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562339 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:47:15 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089168160E+03 -0.15951E-05 0.23469E-03 - 20 -0.2089168188E+03 -0.19270E-07 0.79475E-07 - 30 -0.2089168188E+03 -0.83227E-09 0.81209E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:47:24 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089168188E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247182841E+02 ( 0.46816E+00/electron) - hartree energy : 0.4519551120E+02 ( 0.94157E+00/electron) - exc-corr energy : -0.5270201640E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016377644E+03 ( -0.96018E+01/ion) - - kinetic (planewave) : 0.1487892220E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444329776E+03 ( -0.30090E+01/electron) - V_nl (planewave) : -0.4128793608E+01 ( -0.86017E-01/electron) - V_Coul (planewave) : 0.9039102240E+02 ( 0.18831E+01/electron) - V_xc. (planewave) : -0.6814664478E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8489687081E+00 - - orbital energies: - 0.6068856E+00 ( 16.514eV) - 0.5940570E+00 ( 16.165eV) - 0.5826893E+00 ( 15.856eV) - 0.5537094E+00 ( 15.067eV) - 0.5479088E+00 ( 14.909eV) - 0.5286605E+00 ( 14.386eV) - 0.5201416E+00 ( 14.154eV) - 0.5112487E+00 ( 13.912eV) - 0.4900961E+00 ( 13.336eV) - 0.4834057E+00 ( 13.154eV) - 0.4632416E+00 ( 12.606eV) - 0.4606010E+00 ( 12.534eV) - 0.4541475E+00 ( 12.358eV) - 0.4436906E+00 ( 12.074eV) - 0.4343997E+00 ( 11.821eV) - 0.4328252E+00 ( 11.778eV) - 0.4068356E+00 ( 11.071eV) - 0.4051902E+00 ( 11.026eV) - 0.3873706E+00 ( 10.541eV) - 0.3528982E+00 ( 9.603eV) - 0.3411620E+00 ( 9.284eV) - 0.3366415E+00 ( 9.161eV) - 0.3309241E+00 ( 9.005eV) - 0.3087967E+00 ( 8.403eV) - 0.3012135E+00 ( 8.197eV) - 0.2968131E+00 ( 8.077eV) - 0.2843025E+00 ( 7.736eV) - 0.2723811E+00 ( 7.412eV) - 0.2524405E+00 ( 6.869eV) - 0.2331501E+00 ( 6.344eV) - 0.2101304E+00 ( 5.718eV) - 0.2021570E+00 ( 5.501eV) - 0.1742154E+00 ( 4.741eV) - 0.1717818E+00 ( 4.674eV) - 0.1694631E+00 ( 4.611eV) - 0.1315556E+00 ( 3.580eV) - -0.7409372E-01 ( -2.016eV) - -0.8377319E-01 ( -2.280eV) - -0.1366326E+00 ( -3.718eV) - -0.1457771E+00 ( -3.967eV) - -0.1582208E+00 ( -4.305eV) - -0.1840284E+00 ( -5.008eV) - -0.1852603E+00 ( -5.041eV) - -0.2335560E+00 ( -6.355eV) - -0.2512315E+00 ( -6.836eV) - -0.2864324E+00 ( -7.794eV) - -0.2986791E+00 ( -8.128eV) - -0.4035321E+00 ( -10.981eV) - - Total PSPW energy : -0.2089168188E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307855E+01 - main loop : 0.940548E+01 - epilogue : 0.400450E-01 - total : 0.125241E+02 - cputime/step: 0.146961E+00 ( 64 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.824275E-01 0.128793E-02 - dot products : 0.167994E+01 0.262490E-01 - geodesic : 0.173652E+01 0.271331E-01 - ffm_dgemm : 0.358837E+00 0.560683E-02 - fmf_dgemm : 0.141075E+01 0.220429E-01 - m_diagonalize : 0.336394E-01 0.525616E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.226986E+00 0.354666E-02 - local pseudopotentials : 0.624895E-03 0.976399E-05 - non-local pseudopotentials : 0.213826E+01 0.334103E-01 - hartree potentials : 0.860286E-02 0.134420E-03 - ion-ion interaction : 0.885730E+00 0.138395E-01 - structure factors : 0.678658E-01 0.106040E-02 - phase factors : 0.529289E-04 0.827014E-06 - masking and packing : 0.345702E+00 0.540159E-02 - queue fft : 0.305764E+01 0.477756E-01 - queue fft (serial) : 0.164568E+01 0.257137E-01 - queue fft (message passing): 0.117020E+01 0.182844E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:47:24 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:47:24 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99987363838473 48.00000000000001 1.2636161527268541E-004 - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.270 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.589 beta= 92.211 gamma= 93.720 - omega= 725.4 - - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563991 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:47:27 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089101229E+03 -0.14784E-05 0.23145E-03 - 20 -0.2089101256E+03 -0.17899E-07 0.75214E-07 - 30 -0.2089101256E+03 -0.74435E-09 0.72434E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:47:37 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089101256E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2248334814E+02 ( 0.46840E+00/electron) - hartree energy : 0.4518964011E+02 ( 0.94145E+00/electron) - exc-corr energy : -0.5270468110E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016492234E+03 ( -0.96023E+01/ion) - - kinetic (planewave) : 0.1487908616E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444149823E+03 ( -0.30086E+01/electron) - V_nl (planewave) : -0.4121740587E+01 ( -0.85870E-01/electron) - V_Coul (planewave) : 0.9037928022E+02 ( 0.18829E+01/electron) - V_xc. (planewave) : -0.6815007084E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488929502E+00 - - orbital energies: - 0.6069365E+00 ( 16.516eV) - 0.5940906E+00 ( 16.166eV) - 0.5824845E+00 ( 15.850eV) - 0.5537460E+00 ( 15.068eV) - 0.5478844E+00 ( 14.909eV) - 0.5287504E+00 ( 14.388eV) - 0.5203364E+00 ( 14.159eV) - 0.5119736E+00 ( 13.932eV) - 0.4905222E+00 ( 13.348eV) - 0.4841796E+00 ( 13.175eV) - 0.4632934E+00 ( 12.607eV) - 0.4607570E+00 ( 12.538eV) - 0.4548566E+00 ( 12.377eV) - 0.4438720E+00 ( 12.078eV) - 0.4346218E+00 ( 11.827eV) - 0.4328339E+00 ( 11.778eV) - 0.4068680E+00 ( 11.072eV) - 0.4052661E+00 ( 11.028eV) - 0.3875920E+00 ( 10.547eV) - 0.3529241E+00 ( 9.604eV) - 0.3413171E+00 ( 9.288eV) - 0.3365913E+00 ( 9.159eV) - 0.3309720E+00 ( 9.006eV) - 0.3088599E+00 ( 8.405eV) - 0.3014634E+00 ( 8.203eV) - 0.2970321E+00 ( 8.083eV) - 0.2844399E+00 ( 7.740eV) - 0.2724342E+00 ( 7.413eV) - 0.2525121E+00 ( 6.871eV) - 0.2333728E+00 ( 6.350eV) - 0.2103886E+00 ( 5.725eV) - 0.2021010E+00 ( 5.499eV) - 0.1743194E+00 ( 4.744eV) - 0.1717535E+00 ( 4.674eV) - 0.1696097E+00 ( 4.615eV) - 0.1314512E+00 ( 3.577eV) - -0.7404267E-01 ( -2.015eV) - -0.8343079E-01 ( -2.270eV) - -0.1367382E+00 ( -3.721eV) - -0.1457566E+00 ( -3.966eV) - -0.1581928E+00 ( -4.305eV) - -0.1839469E+00 ( -5.005eV) - -0.1851938E+00 ( -5.039eV) - -0.2335340E+00 ( -6.355eV) - -0.2511051E+00 ( -6.833eV) - -0.2864655E+00 ( -7.795eV) - -0.2987112E+00 ( -8.128eV) - -0.4036156E+00 ( -10.983eV) - - Total PSPW energy : -0.2089101256E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.307978E+01 - main loop : 0.932453E+01 - epilogue : 0.400310E-01 - total : 0.124443E+02 - cputime/step: 0.148008E+00 ( 63 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.796430E-01 0.126417E-02 - dot products : 0.165355E+01 0.262468E-01 - geodesic : 0.171587E+01 0.272361E-01 - ffm_dgemm : 0.358934E+00 0.569737E-02 - fmf_dgemm : 0.140803E+01 0.223498E-01 - m_diagonalize : 0.333567E-01 0.529471E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223275E+00 0.354405E-02 - local pseudopotentials : 0.742912E-03 0.117923E-04 - non-local pseudopotentials : 0.214423E+01 0.340354E-01 - hartree potentials : 0.800610E-02 0.127081E-03 - ion-ion interaction : 0.886931E+00 0.140783E-01 - structure factors : 0.678239E-01 0.107657E-02 - phase factors : 0.519753E-04 0.825004E-06 - masking and packing : 0.339796E+00 0.539358E-02 - queue fft : 0.300315E+01 0.476690E-01 - queue fft (serial) : 0.162335E+01 0.257675E-01 - queue fft (message passing): 0.114657E+01 0.181996E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:47:37 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:47:37 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:29:56 2011 <<< ================ input data ======================== input psi filename:/scratch/talc3/talc3.movecs @@ -282475,20 +75268,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.270 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.589 beta= 92.211 gamma= 93.720 - omega= 725.4 + lattice: a1=< 6.627 -0.087 0.651 > + a2=< -0.038 10.975 0.005 > + a3=< -1.352 -0.063 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.101 + alpha= 90.306 beta= 92.076 gamma= 90.946 + omega= 737.7 - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563991 + madelung= 1.62673078 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -282503,83 +75296,84 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:47:37 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:29:57 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089101566E+03 -0.90842E-08 0.13302E-05 - 20 -0.2089101566E+03 -0.66264E-09 0.33709E-09 + 10 -0.2088229024E+03 -0.71879E-07 0.11202E-04 + 20 -0.2088229025E+03 -0.12289E-08 0.50099E-08 + 30 -0.2088229025E+03 -0.77688E-09 0.57525E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:47:43 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:30:05 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089101566E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2248342407E+02 ( 0.46840E+00/electron) - hartree energy : 0.4518889920E+02 ( 0.94144E+00/electron) - exc-corr energy : -0.5270476923E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016500950E+03 ( -0.96024E+01/ion) + total energy : -0.2088229025E+03 ( -0.99439E+01/ion) + total orbital energy: 0.2180664860E+02 ( 0.45431E+00/electron) + hartree energy : 0.4814081375E+02 ( 0.10029E+01/electron) + exc-corr energy : -0.5248227093E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978814592E+03 ( -0.94229E+01/ion) - kinetic (planewave) : 0.1487913774E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444136982E+03 ( -0.30086E+01/electron) - V_nl (planewave) : -0.4121870780E+01 ( -0.85872E-01/electron) - V_Coul (planewave) : 0.9037779840E+02 ( 0.18829E+01/electron) - V_xc. (planewave) : -0.6815018273E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488929637E+00 + kinetic (planewave) : 0.1479344035E+03 ( 0.30820E+01/electron) + V_local (planewave) : -0.1503805350E+03 ( -0.31329E+01/electron) + V_nl (planewave) : -0.4153854674E+01 ( -0.86539E-01/electron) + V_Coul (planewave) : 0.9628162750E+02 ( 0.20059E+01/electron) + V_xc. (planewave) : -0.6787499280E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8525924459E+00 orbital energies: - 0.6068588E+00 ( 16.514eV) - 0.5941163E+00 ( 16.167eV) - 0.5824525E+00 ( 15.849eV) - 0.5537294E+00 ( 15.068eV) - 0.5478915E+00 ( 14.909eV) - 0.5287573E+00 ( 14.388eV) - 0.5203356E+00 ( 14.159eV) - 0.5119897E+00 ( 13.932eV) - 0.4905127E+00 ( 13.348eV) - 0.4841614E+00 ( 13.175eV) - 0.4632835E+00 ( 12.607eV) - 0.4607621E+00 ( 12.538eV) - 0.4548724E+00 ( 12.378eV) - 0.4438624E+00 ( 12.078eV) - 0.4345946E+00 ( 11.826eV) - 0.4328073E+00 ( 11.777eV) - 0.4068796E+00 ( 11.072eV) - 0.4052625E+00 ( 11.028eV) - 0.3875987E+00 ( 10.547eV) - 0.3529415E+00 ( 9.604eV) - 0.3412741E+00 ( 9.287eV) - 0.3365825E+00 ( 9.159eV) - 0.3309621E+00 ( 9.006eV) - 0.3088758E+00 ( 8.405eV) - 0.3014870E+00 ( 8.204eV) - 0.2970418E+00 ( 8.083eV) - 0.2844569E+00 ( 7.741eV) - 0.2724339E+00 ( 7.413eV) - 0.2525137E+00 ( 6.871eV) - 0.2333794E+00 ( 6.351eV) - 0.2104054E+00 ( 5.725eV) - 0.2021181E+00 ( 5.500eV) - 0.1743426E+00 ( 4.744eV) - 0.1717852E+00 ( 4.675eV) - 0.1696253E+00 ( 4.616eV) - 0.1314732E+00 ( 3.578eV) - -0.7408911E-01 ( -2.016eV) - -0.8343339E-01 ( -2.270eV) - -0.1367539E+00 ( -3.721eV) - -0.1457667E+00 ( -3.967eV) - -0.1582023E+00 ( -4.305eV) - -0.1839402E+00 ( -5.005eV) - -0.1851659E+00 ( -5.039eV) - -0.2335528E+00 ( -6.355eV) - -0.2510801E+00 ( -6.832eV) - -0.2864566E+00 ( -7.795eV) - -0.2986893E+00 ( -8.128eV) - -0.4035847E+00 ( -10.982eV) + 0.6241234E+00 ( 16.983eV) + 0.5921988E+00 ( 16.115eV) + 0.5601094E+00 ( 15.241eV) + 0.5569451E+00 ( 15.155eV) + 0.5549250E+00 ( 15.100eV) + 0.5322093E+00 ( 14.482eV) + 0.5155288E+00 ( 14.028eV) + 0.5130835E+00 ( 13.962eV) + 0.4970542E+00 ( 13.526eV) + 0.4922277E+00 ( 13.394eV) + 0.4706109E+00 ( 12.806eV) + 0.4673752E+00 ( 12.718eV) + 0.4524888E+00 ( 12.313eV) + 0.4295341E+00 ( 11.688eV) + 0.4134699E+00 ( 11.251eV) + 0.4052527E+00 ( 11.028eV) + 0.3997197E+00 ( 10.877eV) + 0.3891959E+00 ( 10.591eV) + 0.3880228E+00 ( 10.559eV) + 0.3646776E+00 ( 9.923eV) + 0.3432351E+00 ( 9.340eV) + 0.3328215E+00 ( 9.057eV) + 0.3209833E+00 ( 8.734eV) + 0.3050850E+00 ( 8.302eV) + 0.2916227E+00 ( 7.936eV) + 0.2908685E+00 ( 7.915eV) + 0.2744479E+00 ( 7.468eV) + 0.2639954E+00 ( 7.184eV) + 0.2493257E+00 ( 6.785eV) + 0.2173771E+00 ( 5.915eV) + 0.2084365E+00 ( 5.672eV) + 0.1873399E+00 ( 5.098eV) + 0.1764139E+00 ( 4.801eV) + 0.1429219E+00 ( 3.889eV) + 0.1380322E+00 ( 3.756eV) + 0.9015098E-01 ( 2.453eV) + -0.6169966E-01 ( -1.679eV) + -0.9078483E-01 ( -2.470eV) + -0.1347613E+00 ( -3.667eV) + -0.1548933E+00 ( -4.215eV) + -0.1733759E+00 ( -4.718eV) + -0.1816968E+00 ( -4.944eV) + -0.1846896E+00 ( -5.026eV) + -0.2314446E+00 ( -6.298eV) + -0.2709168E+00 ( -7.372eV) + -0.3104484E+00 ( -8.448eV) + -0.3284007E+00 ( -8.936eV) + -0.4253741E+00 ( -11.575eV) - Total PSPW energy : -0.2089101566E+03 + Total PSPW energy : -0.2088229025E+03 === Spin Contamination === @@ -282615,44 +75409,44 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.224028E+00 - main loop : 0.562976E+01 - epilogue : 0.398612E-01 - total : 0.589365E+01 - cputime/step: 0.152156E+00 ( 37 evalulations, 16 linesearches) + prologue : 0.223698E+00 + main loop : 0.809475E+01 + epilogue : 0.370078E-01 + total : 0.835546E+01 + cputime/step: 0.168641E+00 ( 48 evalulations, 21 linesearches) Time spent doing total step - FFTs : 0.477586E-01 0.129077E-02 - dot products : 0.999417E+00 0.270113E-01 - geodesic : 0.103972E+01 0.281005E-01 - ffm_dgemm : 0.205388E+00 0.555102E-02 - fmf_dgemm : 0.803786E+00 0.217240E-01 - m_diagonalize : 0.192504E-01 0.520281E-03 + FFTs : 0.605423E-01 0.126130E-02 + dot products : 0.166217E+01 0.346286E-01 + geodesic : 0.139900E+01 0.291457E-01 + ffm_dgemm : 0.263803E+00 0.549590E-02 + fmf_dgemm : 0.105977E+01 0.220785E-01 + m_diagonalize : 0.252998E-01 0.527079E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.131021E+00 0.354110E-02 - local pseudopotentials : 0.785828E-03 0.212386E-04 - non-local pseudopotentials : 0.127815E+01 0.345446E-01 - hartree potentials : 0.474334E-02 0.128198E-03 - ion-ion interaction : 0.590310E+00 0.159543E-01 - structure factors : 0.431137E-01 0.116524E-02 - phase factors : 0.607967E-04 0.164316E-05 - masking and packing : 0.203762E+00 0.550708E-02 - queue fft : 0.176161E+01 0.476110E-01 - queue fft (serial) : 0.952830E+00 0.257522E-01 - queue fft (message passing): 0.671719E+00 0.181546E-01 + exchange correlation : 0.169495E+00 0.353115E-02 + local pseudopotentials : 0.623941E-03 0.129988E-04 + non-local pseudopotentials : 0.215347E+01 0.448640E-01 + hartree potentials : 0.761056E-02 0.158553E-03 + ion-ion interaction : 0.885580E+00 0.184496E-01 + structure factors : 0.709236E-01 0.147757E-02 + phase factors : 0.591278E-04 0.123183E-05 + masking and packing : 0.225378E+00 0.469537E-02 + queue fft : 0.223570E+01 0.465771E-01 + queue fft (serial) : 0.119204E+01 0.248342E-01 + queue fft (message passing): 0.845019E+00 0.176046E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:47:43 2011 <<< -warning: line search wanted E= -208.918017 found E= -208.903292 Giving up search, set alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 08:30:05 2011 <<< +warning: line search wanted E= -208.833341 found E= -208.823755 Giving up search, set alpha= 0.02 -------- - Step 198 + Step 60 -------- @@ -282663,45 +75457,45 @@ warning: line search wanted E= -208.918017 found E= -208.903292 Giving up se No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13983237 5.12712282 3.37943304 - 2 Si 14.0000 3.97928874 6.27281343 6.98694039 - 3 Si 14.0000 1.03457196 10.10314523 4.24402020 - 4 Si 14.0000 4.08454914 1.29679102 6.12235323 + 1 Si 14.0000 1.09680554 5.27272692 3.12680944 + 2 Si 14.0000 4.13962551 5.55183479 7.53677463 + 3 Si 14.0000 1.30331164 9.68220467 4.38187300 + 4 Si 14.0000 3.93311942 1.14235704 6.28171107 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68287217 8.27091715 8.85024997 - 7 Mg 12.0000 4.43624893 3.12901911 1.51612346 - 8 O 8.0000 0.43391998 8.52331939 1.81533160 - 9 O 8.0000 4.68520112 2.87661687 8.55104183 - 10 O 8.0000 3.42032223 7.01699339 4.01601906 - 11 O 8.0000 1.69879888 4.38294286 6.35035437 - 12 O 8.0000 1.57034478 4.61880189 0.55301856 - 13 O 8.0000 3.54877632 6.78113436 9.81335487 - 14 O 8.0000 1.75642156 1.47979745 2.49817597 - 15 O 8.0000 3.36269955 9.92013880 7.86819746 - 16 O 8.0000 4.42991483 10.77725387 3.79737793 - 17 O 8.0000 0.68920628 0.62268238 6.56899550 - 18 O 8.0000 -0.02029551 7.72080697 5.77462190 - 19 O 8.0000 5.13941661 3.67912928 4.59175153 - 20 H 1.0000 4.71516127 7.46077221 2.47590080 - 21 H 1.0000 0.40395984 3.93916404 7.89047263 + 6 Mg 12.0000 0.74695630 7.66300777 8.92275002 + 7 Mg 12.0000 4.48947475 3.16155394 1.74083405 + 8 O 8.0000 0.82151512 8.24735667 1.80518348 + 9 O 8.0000 4.41491593 2.57720505 8.85840059 + 10 O 8.0000 3.69175182 6.69196801 4.22347440 + 11 O 8.0000 1.54467923 4.13259371 6.44010966 + 12 O 8.0000 1.76995709 4.44893190 0.36334352 + 13 O 8.0000 3.46647396 6.37562982 10.30024055 + 14 O 8.0000 1.48117026 1.44597998 2.77072522 + 15 O 8.0000 3.75526079 9.37858173 7.89285885 + 16 O 8.0000 4.44036341 10.55288810 3.75978762 + 17 O 8.0000 0.79606764 0.27167362 6.90379645 + 18 O 8.0000 0.11087354 7.28886687 5.71794737 + 19 O 8.0000 5.12555751 3.53569484 4.94563669 + 20 H 1.0000 4.70551859 8.19835227 4.11715388 + 21 H 1.0000 0.53091246 2.62620945 6.54643019 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.272 0.455 9.624 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.219 gamma= 93.718 - omega= 725.5 + a1=< 6.627 -0.087 0.649 > + a2=< -0.038 10.975 0.005 > + a3=< -1.352 -0.064 10.010 > + a= 6.659 b= 10.975 c= 10.101 + alpha= 90.309 beta= 92.100 gamma= 90.944 + omega= 737.7 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 0.000 0.619 > Atomic Mass ----------- @@ -282740,7 +75534,7 @@ warning: line search wanted E= -208.918017 found E= -208.903292 Giving up se * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:47:43 2011 <<< + >>> JOB STARTED AT Thu Apr 7 08:30:05 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -282825,20 +75619,20 @@ warning: line search wanted E= -208.918017 found E= -208.903292 Giving up se supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.272 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.219 gamma= 93.718 - omega= 725.5 + lattice: a1=< 6.627 -0.087 0.649 > + a2=< -0.038 10.975 0.005 > + a3=< -1.352 -0.064 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 0.000 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.101 + alpha= 90.309 beta= 92.100 gamma= 90.944 + omega= 737.7 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + density cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563578 + madelung= 1.62672162 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -282853,84 +75647,85 @@ warning: line search wanted E= -208.918017 found E= -208.903292 Giving up se ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:47:46 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 08:30:08 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089134082E+03 -0.13494E-06 0.18479E-04 - 20 -0.2089134084E+03 -0.18758E-08 0.61686E-08 - 30 -0.2089134084E+03 -0.96472E-09 0.19676E-10 + 10 -0.2088319798E+03 -0.72571E-06 0.86672E-04 + 20 -0.2088319812E+03 -0.16615E-07 0.47357E-07 + 30 -0.2088319812E+03 -0.42695E-09 0.12226E-08 + 40 -0.2088319812E+03 -0.28059E-09 0.19045E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:47:54 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 08:30:20 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089134084E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2248016192E+02 ( 0.46834E+00/electron) - hartree energy : 0.4519281424E+02 ( 0.94152E+00/electron) - exc-corr energy : -0.5270428043E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016460457E+03 ( -0.96022E+01/ion) + total energy : -0.2088319812E+03 ( -0.99444E+01/ion) + total orbital energy: 0.2180766577E+02 ( 0.45433E+00/electron) + hartree energy : 0.4815027608E+02 ( 0.10031E+01/electron) + exc-corr energy : -0.5248380367E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978825404E+03 ( -0.94230E+01/ion) - kinetic (planewave) : 0.1487947236E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1444242929E+03 ( -0.30088E+01/electron) - V_nl (planewave) : -0.4126327144E+01 ( -0.85965E-01/electron) - V_Coul (planewave) : 0.9038562847E+02 ( 0.18830E+01/electron) - V_xc. (planewave) : -0.6814957006E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489182857E+00 + kinetic (planewave) : 0.1479562414E+03 ( 0.30824E+01/electron) + V_local (planewave) : -0.1504071061E+03 ( -0.31335E+01/electron) + V_nl (planewave) : -0.4165048538E+01 ( -0.86772E-01/electron) + V_Coul (planewave) : 0.9630055216E+02 ( 0.20063E+01/electron) + V_xc. (planewave) : -0.6787697318E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8526073280E+00 orbital energies: - 0.6070071E+00 ( 16.518eV) - 0.5940824E+00 ( 16.166eV) - 0.5825073E+00 ( 15.851eV) - 0.5537604E+00 ( 15.069eV) - 0.5479115E+00 ( 14.910eV) - 0.5287886E+00 ( 14.389eV) - 0.5202855E+00 ( 14.158eV) - 0.5117925E+00 ( 13.927eV) - 0.4903869E+00 ( 13.344eV) - 0.4836604E+00 ( 13.161eV) - 0.4632808E+00 ( 12.607eV) - 0.4606378E+00 ( 12.535eV) - 0.4546233E+00 ( 12.371eV) - 0.4438544E+00 ( 12.078eV) - 0.4345498E+00 ( 11.825eV) - 0.4328845E+00 ( 11.779eV) - 0.4067813E+00 ( 11.069eV) - 0.4052354E+00 ( 11.027eV) - 0.3875436E+00 ( 10.546eV) - 0.3528953E+00 ( 9.603eV) - 0.3413254E+00 ( 9.288eV) - 0.3366041E+00 ( 9.160eV) - 0.3309563E+00 ( 9.006eV) - 0.3088398E+00 ( 8.404eV) - 0.3014192E+00 ( 8.202eV) - 0.2969977E+00 ( 8.082eV) - 0.2844288E+00 ( 7.740eV) - 0.2724085E+00 ( 7.413eV) - 0.2525386E+00 ( 6.872eV) - 0.2332771E+00 ( 6.348eV) - 0.2103416E+00 ( 5.724eV) - 0.2021358E+00 ( 5.500eV) - 0.1742612E+00 ( 4.742eV) - 0.1717346E+00 ( 4.673eV) - 0.1695494E+00 ( 4.614eV) - 0.1314761E+00 ( 3.578eV) - -0.7399795E-01 ( -2.014eV) - -0.8348709E-01 ( -2.272eV) - -0.1366814E+00 ( -3.719eV) - -0.1457468E+00 ( -3.966eV) - -0.1581784E+00 ( -4.304eV) - -0.1839671E+00 ( -5.006eV) - -0.1852110E+00 ( -5.040eV) - -0.2335047E+00 ( -6.354eV) - -0.2511390E+00 ( -6.834eV) - -0.2864505E+00 ( -7.795eV) - -0.2987095E+00 ( -8.128eV) - -0.4036086E+00 ( -10.983eV) + 0.6242563E+00 ( 16.987eV) + 0.5918613E+00 ( 16.105eV) + 0.5601024E+00 ( 15.241eV) + 0.5566636E+00 ( 15.148eV) + 0.5545256E+00 ( 15.090eV) + 0.5323792E+00 ( 14.487eV) + 0.5153601E+00 ( 14.024eV) + 0.5132138E+00 ( 13.965eV) + 0.4968917E+00 ( 13.521eV) + 0.4920452E+00 ( 13.389eV) + 0.4706210E+00 ( 12.806eV) + 0.4673505E+00 ( 12.717eV) + 0.4523470E+00 ( 12.309eV) + 0.4296366E+00 ( 11.691eV) + 0.4134487E+00 ( 11.251eV) + 0.4052090E+00 ( 11.026eV) + 0.3996664E+00 ( 10.876eV) + 0.3893272E+00 ( 10.594eV) + 0.3877224E+00 ( 10.551eV) + 0.3646543E+00 ( 9.923eV) + 0.3434220E+00 ( 9.345eV) + 0.3328161E+00 ( 9.056eV) + 0.3211351E+00 ( 8.739eV) + 0.3052679E+00 ( 8.307eV) + 0.2915834E+00 ( 7.934eV) + 0.2907139E+00 ( 7.911eV) + 0.2745394E+00 ( 7.471eV) + 0.2640950E+00 ( 7.186eV) + 0.2492463E+00 ( 6.782eV) + 0.2173488E+00 ( 5.914eV) + 0.2085718E+00 ( 5.676eV) + 0.1873036E+00 ( 5.097eV) + 0.1763707E+00 ( 4.799eV) + 0.1431089E+00 ( 3.894eV) + 0.1381221E+00 ( 3.759eV) + 0.9030928E-01 ( 2.457eV) + -0.6188140E-01 ( -1.684eV) + -0.9077119E-01 ( -2.470eV) + -0.1347816E+00 ( -3.668eV) + -0.1546546E+00 ( -4.208eV) + -0.1731948E+00 ( -4.713eV) + -0.1815042E+00 ( -4.939eV) + -0.1844201E+00 ( -5.018eV) + -0.2314500E+00 ( -6.298eV) + -0.2709571E+00 ( -7.373eV) + -0.3104062E+00 ( -8.447eV) + -0.3281558E+00 ( -8.930eV) + -0.4252268E+00 ( -11.571eV) - Total PSPW energy : -0.2089134084E+03 + Total PSPW energy : -0.2088319812E+03 === Spin Contamination === @@ -282966,32 +75761,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00282 0.00403 -0.00031 ) - 2 Si ( -0.00282 -0.00403 0.00031 ) - 3 Si ( 0.00481 0.00081 -0.00693 ) - 4 Si ( -0.00481 -0.00081 0.00693 ) + 1 Si ( -0.02026 0.00715 0.03614 ) + 2 Si ( 0.02026 -0.00715 -0.03614 ) + 3 Si ( -0.00417 0.00301 -0.05468 ) + 4 Si ( 0.00417 -0.00301 0.05468 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00165 -0.00100 -0.00019 ) - 7 Mg ( 0.00165 0.00100 0.00019 ) - 8 O ( 0.01462 -0.00365 -0.01518 ) - 9 O ( -0.01462 0.00365 0.01518 ) - 10 O ( 0.00876 0.02146 0.02366 ) - 11 O ( -0.00876 -0.02146 -0.02366 ) - 12 O ( -0.01534 0.00509 0.03419 ) - 13 O ( 0.01534 -0.00509 -0.03419 ) - 14 O ( -0.01786 -0.00587 0.00869 ) - 15 O ( 0.01786 0.00587 -0.00869 ) - 16 O ( -0.02195 0.01105 0.02130 ) - 17 O ( 0.02195 -0.01105 -0.02130 ) - 18 O ( -0.00274 -0.01138 0.01157 ) - 19 O ( 0.00274 0.01138 -0.01157 ) - 20 H ( 0.00266 0.00068 0.00113 ) - 21 H ( -0.00266 -0.00068 -0.00113 ) + 6 Mg ( 0.00896 0.01112 0.00029 ) + 7 Mg ( -0.00896 -0.01112 -0.00029 ) + 8 O ( 0.03581 0.01177 0.00664 ) + 9 O ( -0.03581 -0.01177 -0.00664 ) + 10 O ( -0.01561 0.02842 0.01499 ) + 11 O ( 0.01561 -0.02842 -0.01499 ) + 12 O ( -0.01355 -0.01766 -0.03295 ) + 13 O ( 0.01355 0.01766 0.03295 ) + 14 O ( 0.01499 -0.02048 -0.02510 ) + 15 O ( -0.01499 0.02048 0.02510 ) + 16 O ( -0.01221 -0.02820 -0.00687 ) + 17 O ( 0.01221 0.02820 0.00687 ) + 18 O ( -0.05992 -0.02747 0.01422 ) + 19 O ( 0.05992 0.02747 -0.01422 ) + 20 H ( -0.00258 -0.00433 -0.03920 ) + 21 H ( 0.00258 0.00433 0.03920 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.984997E-01 - |F|/nion = 0.469046E-02 - max|Fatom|= 0.378220E-01 ( 1.945eV/Angstrom) + |F| = 0.188076E+00 + |F|/nion = 0.895600E-02 + max|Fatom|= 0.674352E-01 ( 3.468eV/Angstrom) pseudopotential is not correctly formatted: @@ -283018,23 +75813,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03040 0.01429 -0.01127 ) - ( 0.02219 0.03259 -0.00568 ) - ( -0.01203 -0.00390 0.00700 ) + S = ( 0.05483 0.05141 -0.03146 ) + ( 0.07625 -0.00112 -0.04152 ) + ( -0.02213 -0.03296 0.09886 ) =================================================== - |S| = 0.55235E-01 - pressure = 0.233E-01 au - = 0.686E+01 Mbar - = 0.686E+03 GPa - = 0.677E+07 atm + |S| = 0.15977E+00 + pressure = 0.509E-01 au + = 0.150E+02 Mbar + = 0.150E+04 GPa + = 0.148E+08 atm - dE/da = 0.02811 - dE/db = 0.03223 - dE/dc = 0.00814 - dE/dalpha = 0.06332 - dE/dbeta = 0.10106 - dE/dgamma = -0.16104 + dE/da = 0.05142 + dE/db = -0.00131 + dE/dc = 0.10244 + dE/dalpha = 0.41531 + dE/dbeta = 0.18268 + dE/dgamma = -0.51103 output psi filename:/scratch/talc3/talc3.movecs @@ -283043,50 +75838,46974 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.306585E+01 - main loop : 0.125968E+02 - epilogue : 0.385540E-01 - total : 0.157013E+02 - cputime/step: 0.237676E+00 ( 53 evalulations, 22 linesearches) + prologue : 0.304600E+01 + main loop : 0.167679E+02 + epilogue : 0.369489E-01 + total : 0.198508E+02 + cputime/step: 0.232887E+00 ( 72 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.963235E-01 0.181742E-02 - dot products : 0.163149E+01 0.307828E-01 - geodesic : 0.143791E+01 0.271303E-01 - ffm_dgemm : 0.279565E+00 0.527480E-02 - fmf_dgemm : 0.109466E+01 0.206539E-01 - m_diagonalize : 0.266776E-01 0.503351E-03 + FFTs : 0.115687E+00 0.160677E-02 + dot products : 0.274794E+01 0.381658E-01 + geodesic : 0.218793E+01 0.303879E-01 + ffm_dgemm : 0.389634E+00 0.541158E-02 + fmf_dgemm : 0.165743E+01 0.230199E-01 + m_diagonalize : 0.366733E-01 0.509351E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.188099E+00 0.354903E-02 - local pseudopotentials : 0.545526E-02 0.102929E-03 - non-local pseudopotentials : 0.213619E+01 0.403056E-01 - hartree potentials : 0.712204E-02 0.134378E-03 - ion-ion interaction : 0.182953E+01 0.345194E-01 - structure factors : 0.807865E-01 0.152427E-02 - phase factors : 0.498295E-04 0.940179E-06 - masking and packing : 0.302871E+00 0.571455E-02 - queue fft : 0.252536E+01 0.476483E-01 - queue fft (serial) : 0.138284E+01 0.260914E-01 - queue fft (message passing): 0.946267E+00 0.178541E-01 + exchange correlation : 0.254360E+00 0.353277E-02 + local pseudopotentials : 0.446296E-02 0.619855E-04 + non-local pseudopotentials : 0.361759E+01 0.502443E-01 + hartree potentials : 0.115182E-01 0.159976E-03 + ion-ion interaction : 0.212788E+01 0.295539E-01 + structure factors : 0.116518E+00 0.161831E-02 + phase factors : 0.631809E-04 0.877513E-06 + masking and packing : 0.348093E+00 0.483463E-02 + queue fft : 0.340241E+01 0.472557E-01 + queue fft (serial) : 0.181202E+01 0.251669E-01 + queue fft (message passing): 0.129588E+01 0.179984E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:47:58 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 08:30:25 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 198 -208.91340839 3.9D-03 0.35093 0.11099 0.00019 0.00153 14238.5 +@ 60 -208.83198122 -4.5D-04 0.54194 0.20653 0.00034 0.00270 4929.3 + ok + + Taking step in negative mode 1 eval=-9.3D+00 grad= 8.9D-02 step=-9.6D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963333867471 48.00000000000000 3.6666132528750950E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.617 -0.098 0.727 > + a2=< -0.045 10.976 0.013 > + a3=< -1.340 -0.050 9.999 > + reciprocal: b1=< 0.936 0.004 0.125 > + b2=< 0.008 0.572 0.004 > + b3=< -0.068 -0.001 0.619 > + lattice: a= 6.658 b= 10.976 c= 10.089 + alpha= 90.183 beta= 91.359 gamma= 91.066 + omega= 736.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62670648 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088158743E+03 -0.19076E-02 0.42407E+00 + - 10 steepest descent iterations performed + 20 -0.2088190882E+03 -0.20496E-04 0.76386E-04 + 30 -0.2088191410E+03 -0.43294E-06 0.17081E-05 + 40 -0.2088191421E+03 -0.94047E-08 0.27549E-07 + 50 -0.2088191421E+03 -0.87172E-09 0.57948E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088191421E+03 ( -0.99438E+01/ion) + total orbital energy: 0.2183419883E+02 ( 0.45488E+00/electron) + hartree energy : 0.4807402504E+02 ( 0.10015E+01/electron) + exc-corr energy : -0.5250817166E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1979810518E+03 ( -0.94277E+01/ion) + + kinetic (planewave) : 0.1481052909E+03 ( 0.30855E+01/electron) + V_local (planewave) : -0.1502987743E+03 ( -0.31312E+01/electron) + V_nl (planewave) : -0.4210460314E+01 ( -0.87718E-01/electron) + V_Coul (planewave) : 0.9614805008E+02 ( 0.20031E+01/electron) + V_xc. (planewave) : -0.6790990760E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8525765103E+00 + + orbital energies: + 0.6159007E+00 ( 16.760eV) + 0.6022756E+00 ( 16.389eV) + 0.5651567E+00 ( 15.379eV) + 0.5546523E+00 ( 15.093eV) + 0.5520170E+00 ( 15.021eV) + 0.5318957E+00 ( 14.474eV) + 0.5198307E+00 ( 14.145eV) + 0.5195245E+00 ( 14.137eV) + 0.4937006E+00 ( 13.434eV) + 0.4891225E+00 ( 13.310eV) + 0.4731522E+00 ( 12.875eV) + 0.4710316E+00 ( 12.818eV) + 0.4504238E+00 ( 12.257eV) + 0.4240241E+00 ( 11.538eV) + 0.4131333E+00 ( 11.242eV) + 0.4018095E+00 ( 10.934eV) + 0.3923046E+00 ( 10.675eV) + 0.3909539E+00 ( 10.638eV) + 0.3869352E+00 ( 10.529eV) + 0.3577835E+00 ( 9.736eV) + 0.3419341E+00 ( 9.305eV) + 0.3304889E+00 ( 8.993eV) + 0.3207468E+00 ( 8.728eV) + 0.3032814E+00 ( 8.253eV) + 0.2945768E+00 ( 8.016eV) + 0.2913698E+00 ( 7.929eV) + 0.2741853E+00 ( 7.461eV) + 0.2629229E+00 ( 7.155eV) + 0.2529256E+00 ( 6.883eV) + 0.2138305E+00 ( 5.819eV) + 0.2114612E+00 ( 5.754eV) + 0.1883919E+00 ( 5.126eV) + 0.1792811E+00 ( 4.879eV) + 0.1509449E+00 ( 4.107eV) + 0.1434594E+00 ( 3.904eV) + 0.9546512E-01 ( 2.598eV) + -0.6534287E-01 ( -1.778eV) + -0.8598460E-01 ( -2.340eV) + -0.1272409E+00 ( -3.462eV) + -0.1571029E+00 ( -4.275eV) + -0.1770757E+00 ( -4.819eV) + -0.1835455E+00 ( -4.995eV) + -0.1854464E+00 ( -5.046eV) + -0.2343797E+00 ( -6.378eV) + -0.2700569E+00 ( -7.349eV) + -0.3098262E+00 ( -8.431eV) + -0.3264206E+00 ( -8.882eV) + -0.4213721E+00 ( -11.466eV) + + Total PSPW energy : -0.2088191421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306181E+01 + main loop : 0.183473E+02 + epilogue : 0.373058E-01 + total : 0.214464E+02 + cputime/step: 0.159542E+00 ( 115 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.139731E+00 0.121505E-02 + dot products : 0.388905E+01 0.338178E-01 + geodesic : 0.306578E+01 0.266590E-01 + ffm_dgemm : 0.720176E+00 0.626240E-02 + fmf_dgemm : 0.256457E+01 0.223006E-01 + m_diagonalize : 0.537930E-01 0.467765E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.405390E+00 0.352513E-02 + local pseudopotentials : 0.581026E-03 0.505240E-05 + non-local pseudopotentials : 0.512606E+01 0.445744E-01 + hartree potentials : 0.169015E-01 0.146970E-03 + ion-ion interaction : 0.147474E+01 0.128239E-01 + structure factors : 0.140332E+00 0.122028E-02 + phase factors : 0.648499E-04 0.563912E-06 + masking and packing : 0.530899E+00 0.461651E-02 + queue fft : 0.535143E+01 0.465341E-01 + queue fft (serial) : 0.285838E+01 0.248555E-01 + queue fft (message passing): 0.203159E+01 0.176660E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:46 2011 <<< + Line search: + step= 1.00 grad=-3.9D-02 hess= 5.2D-02 energy= -208.819142 mode=bracket + new step= 0.38 predicted energy= -208.839292 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987114648002 47.99999999999999 1.2885351998193073E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.623 -0.091 0.678 > + a2=< -0.041 10.976 0.008 > + a3=< -1.348 -0.058 10.006 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.572 0.004 > + b3=< -0.063 -0.001 0.619 > + lattice: a= 6.659 b= 10.976 c= 10.097 + alpha= 90.261 beta= 91.822 gamma= 90.990 + omega= 737.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62670116 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088255894E+03 -0.75953E-03 0.16613E+00 + 20 -0.2088268488E+03 -0.11914E-04 0.30345E-04 + 30 -0.2088268741E+03 -0.24792E-06 0.55069E-06 + 40 -0.2088268746E+03 -0.44193E-08 0.10395E-07 + 50 -0.2088268747E+03 -0.69387E-09 0.15048E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088268747E+03 ( -0.99441E+01/ion) + total orbital energy: 0.2180364677E+02 ( 0.45424E+00/electron) + hartree energy : 0.4811287439E+02 ( 0.10024E+01/electron) + exc-corr energy : -0.5249481190E+02 ( -0.10936E+01/electron) + ion-ion energy : -0.1979146473E+03 ( -0.94245E+01/ion) + + kinetic (planewave) : 0.1480154810E+03 ( 0.30837E+01/electron) + V_local (planewave) : -0.1503574465E+03 ( -0.31324E+01/electron) + V_nl (planewave) : -0.4188324476E+01 ( -0.87257E-01/electron) + V_Coul (planewave) : 0.9622574879E+02 ( 0.20047E+01/electron) + V_xc. (planewave) : -0.6789181212E+02 ( -0.14144E+01/electron) + Virial Coefficient : -0.8526934709E+00 + + orbital energies: + 0.6204927E+00 ( 16.885eV) + 0.5965192E+00 ( 16.232eV) + 0.5603583E+00 ( 15.248eV) + 0.5572994E+00 ( 15.165eV) + 0.5536130E+00 ( 15.065eV) + 0.5311000E+00 ( 14.452eV) + 0.5173210E+00 ( 14.077eV) + 0.5155184E+00 ( 14.028eV) + 0.4931330E+00 ( 13.419eV) + 0.4927437E+00 ( 13.408eV) + 0.4716302E+00 ( 12.834eV) + 0.4683763E+00 ( 12.745eV) + 0.4515713E+00 ( 12.288eV) + 0.4273623E+00 ( 11.629eV) + 0.4132518E+00 ( 11.245eV) + 0.4039030E+00 ( 10.991eV) + 0.3955519E+00 ( 10.764eV) + 0.3898516E+00 ( 10.608eV) + 0.3887450E+00 ( 10.578eV) + 0.3624909E+00 ( 9.864eV) + 0.3423069E+00 ( 9.315eV) + 0.3317026E+00 ( 9.026eV) + 0.3210794E+00 ( 8.737eV) + 0.3038662E+00 ( 8.269eV) + 0.2916563E+00 ( 7.936eV) + 0.2913485E+00 ( 7.928eV) + 0.2743324E+00 ( 7.465eV) + 0.2639769E+00 ( 7.183eV) + 0.2509171E+00 ( 6.828eV) + 0.2160251E+00 ( 5.878eV) + 0.2096064E+00 ( 5.704eV) + 0.1875973E+00 ( 5.105eV) + 0.1772710E+00 ( 4.824eV) + 0.1459505E+00 ( 3.972eV) + 0.1398806E+00 ( 3.806eV) + 0.9137352E-01 ( 2.486eV) + -0.6321727E-01 ( -1.720eV) + -0.8914184E-01 ( -2.426eV) + -0.1318572E+00 ( -3.588eV) + -0.1563037E+00 ( -4.253eV) + -0.1744489E+00 ( -4.747eV) + -0.1830522E+00 ( -4.981eV) + -0.1846673E+00 ( -5.025eV) + -0.2324238E+00 ( -6.325eV) + -0.2706651E+00 ( -7.365eV) + -0.3103017E+00 ( -8.444eV) + -0.3278163E+00 ( -8.920eV) + -0.4240050E+00 ( -11.538eV) + + Total PSPW energy : -0.2088268747E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305654E+01 + main loop : 0.168127E+02 + epilogue : 0.369370E-01 + total : 0.199062E+02 + cputime/step: 0.164831E+00 ( 102 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.125234E+00 0.122779E-02 + dot products : 0.370019E+01 0.362764E-01 + geodesic : 0.324279E+01 0.317921E-01 + ffm_dgemm : 0.560523E+00 0.549532E-02 + fmf_dgemm : 0.228189E+01 0.223715E-01 + m_diagonalize : 0.518579E-01 0.508411E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.359789E+00 0.352734E-02 + local pseudopotentials : 0.577927E-03 0.566595E-05 + non-local pseudopotentials : 0.452040E+01 0.443176E-01 + hartree potentials : 0.161505E-01 0.158338E-03 + ion-ion interaction : 0.147497E+01 0.144604E-01 + structure factors : 0.131487E+00 0.128908E-02 + phase factors : 0.669956E-04 0.656820E-06 + masking and packing : 0.458450E+00 0.449461E-02 + queue fft : 0.469192E+01 0.459992E-01 + queue fft (serial) : 0.252386E+01 0.247437E-01 + queue fft (message passing): 0.175730E+01 0.172284E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991424258091 47.99999999999999 8.5757419093113185E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.626 -0.088 0.656 > + a2=< -0.039 10.975 0.006 > + a3=< -1.351 -0.062 10.009 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.100 + alpha= 90.297 beta= 92.031 gamma= 90.956 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62671484 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088220123E+03 -0.15409E-03 0.35156E-01 + 20 -0.2088222710E+03 -0.24959E-05 0.62730E-05 + 30 -0.2088222763E+03 -0.49427E-07 0.11832E-06 + 40 -0.2088222764E+03 -0.88168E-09 0.21037E-08 + 50 -0.2088222764E+03 -0.50031E-09 0.27806E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088222764E+03 ( -0.99439E+01/ion) + total orbital energy: 0.2180499405E+02 ( 0.45427E+00/electron) + hartree energy : 0.4813073638E+02 ( 0.10027E+01/electron) + exc-corr energy : -0.5248477156E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978900841E+03 ( -0.94233E+01/ion) + + kinetic (planewave) : 0.1479487431E+03 ( 0.30823E+01/electron) + V_local (planewave) : -0.1503681865E+03 ( -0.31327E+01/electron) + V_nl (planewave) : -0.4158713754E+01 ( -0.86640E-01/electron) + V_Coul (planewave) : 0.9626147277E+02 ( 0.20054E+01/electron) + V_xc. (planewave) : -0.6787832163E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8526179162E+00 + + orbital energies: + 0.6233378E+00 ( 16.962eV) + 0.5931958E+00 ( 16.142eV) + 0.5593983E+00 ( 15.222eV) + 0.5577524E+00 ( 15.177eV) + 0.5543067E+00 ( 15.084eV) + 0.5319957E+00 ( 14.476eV) + 0.5159221E+00 ( 14.039eV) + 0.5137901E+00 ( 13.981eV) + 0.4961457E+00 ( 13.501eV) + 0.4922618E+00 ( 13.395eV) + 0.4708423E+00 ( 12.812eV) + 0.4676264E+00 ( 12.725eV) + 0.4522509E+00 ( 12.306eV) + 0.4290233E+00 ( 11.674eV) + 0.4133646E+00 ( 11.248eV) + 0.4048864E+00 ( 11.018eV) + 0.3987092E+00 ( 10.850eV) + 0.3893385E+00 ( 10.595eV) + 0.3882124E+00 ( 10.564eV) + 0.3641151E+00 ( 9.908eV) + 0.3431455E+00 ( 9.338eV) + 0.3324848E+00 ( 9.047eV) + 0.3211489E+00 ( 8.739eV) + 0.3047902E+00 ( 8.294eV) + 0.2916358E+00 ( 7.936eV) + 0.2908246E+00 ( 7.914eV) + 0.2744585E+00 ( 7.468eV) + 0.2640465E+00 ( 7.185eV) + 0.2496857E+00 ( 6.794eV) + 0.2170476E+00 ( 5.906eV) + 0.2088264E+00 ( 5.682eV) + 0.1873869E+00 ( 5.099eV) + 0.1765697E+00 ( 4.805eV) + 0.1437473E+00 ( 3.912eV) + 0.1385343E+00 ( 3.770eV) + 0.9038909E-01 ( 2.460eV) + -0.6226452E-01 ( -1.694eV) + -0.9047871E-01 ( -2.462eV) + -0.1341298E+00 ( -3.650eV) + -0.1552297E+00 ( -4.224eV) + -0.1735701E+00 ( -4.723eV) + -0.1820103E+00 ( -4.953eV) + -0.1846345E+00 ( -5.024eV) + -0.2317474E+00 ( -6.306eV) + -0.2709548E+00 ( -7.373eV) + -0.3104646E+00 ( -8.448eV) + -0.3281930E+00 ( -8.931eV) + -0.4250230E+00 ( -11.566eV) + + Total PSPW energy : -0.2088222764E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306295E+01 + main loop : 0.150768E+02 + epilogue : 0.376670E-01 + total : 0.181774E+02 + cputime/step: 0.155430E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118374E+00 0.122035E-02 + dot products : 0.302739E+01 0.312102E-01 + geodesic : 0.277917E+01 0.286513E-01 + ffm_dgemm : 0.503887E+00 0.519472E-02 + fmf_dgemm : 0.210251E+01 0.216754E-01 + m_diagonalize : 0.469871E-01 0.484403E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342242E+00 0.352827E-02 + local pseudopotentials : 0.583172E-03 0.601208E-05 + non-local pseudopotentials : 0.390859E+01 0.402947E-01 + hartree potentials : 0.153534E-01 0.158283E-03 + ion-ion interaction : 0.147547E+01 0.152111E-01 + structure factors : 0.121682E+00 0.125445E-02 + phase factors : 0.631809E-04 0.651350E-06 + masking and packing : 0.423327E+00 0.436420E-02 + queue fft : 0.435932E+01 0.449415E-01 + queue fft (serial) : 0.239824E+01 0.247241E-01 + queue fft (message passing): 0.159950E+01 0.164897E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987590677782 47.99999999999999 1.2409322218331909E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.628 -0.086 0.641 > + a2=< -0.038 10.975 0.004 > + a3=< -1.354 -0.065 10.011 > + reciprocal: b1=< 0.936 0.003 0.127 > + b2=< 0.007 0.573 0.005 > + b3=< -0.060 0.000 0.620 > + lattice: a= 6.660 b= 10.975 c= 10.102 + alpha= 90.320 beta= 92.170 gamma= 90.933 + omega= 737.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62672952 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088190958E+03 -0.73656E-04 0.15972E-01 + 20 -0.2088192169E+03 -0.11693E-05 0.30052E-05 + 30 -0.2088192194E+03 -0.25303E-07 0.55541E-07 + 40 -0.2088192195E+03 -0.48567E-09 0.12363E-08 + 50 -0.2088192195E+03 -0.22328E-09 0.15146E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088192195E+03 ( -0.99438E+01/ion) + total orbital energy: 0.2181371256E+02 ( 0.45445E+00/electron) + hartree energy : 0.4814892323E+02 ( 0.10031E+01/electron) + exc-corr energy : -0.5247819243E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.1978752722E+03 ( -0.94226E+01/ion) + + kinetic (planewave) : 0.1479043217E+03 ( 0.30813E+01/electron) + V_local (planewave) : -0.1503821165E+03 ( -0.31330E+01/electron) + V_nl (planewave) : -0.4136883257E+01 ( -0.86185E-01/electron) + V_Coul (planewave) : 0.9629784645E+02 ( 0.20062E+01/electron) + V_xc. (planewave) : -0.6786945585E+02 ( -0.14139E+01/electron) + Virial Coefficient : -0.8525147047E+00 + + orbital energies: + 0.6250801E+00 ( 17.009eV) + 0.5908364E+00 ( 16.078eV) + 0.5608545E+00 ( 15.262eV) + 0.5561340E+00 ( 15.133eV) + 0.5551501E+00 ( 15.107eV) + 0.5328436E+00 ( 14.500eV) + 0.5149783E+00 ( 14.013eV) + 0.5126434E+00 ( 13.950eV) + 0.4978454E+00 ( 13.547eV) + 0.4919419E+00 ( 13.387eV) + 0.4704104E+00 ( 12.801eV) + 0.4673914E+00 ( 12.718eV) + 0.4527747E+00 ( 12.321eV) + 0.4302825E+00 ( 11.709eV) + 0.4136335E+00 ( 11.256eV) + 0.4056943E+00 ( 11.040eV) + 0.4009237E+00 ( 10.910eV) + 0.3892421E+00 ( 10.592eV) + 0.3877284E+00 ( 10.551eV) + 0.3651266E+00 ( 9.936eV) + 0.3437934E+00 ( 9.355eV) + 0.3332221E+00 ( 9.068eV) + 0.3210622E+00 ( 8.737eV) + 0.3057136E+00 ( 8.319eV) + 0.2915244E+00 ( 7.933eV) + 0.2907350E+00 ( 7.911eV) + 0.2746443E+00 ( 7.474eV) + 0.2640327E+00 ( 7.185eV) + 0.2489071E+00 ( 6.773eV) + 0.2177919E+00 ( 5.926eV) + 0.2084046E+00 ( 5.671eV) + 0.1872585E+00 ( 5.096eV) + 0.1761534E+00 ( 4.793eV) + 0.1423300E+00 ( 3.873eV) + 0.1377869E+00 ( 3.749eV) + 0.9015992E-01 ( 2.453eV) + -0.6165222E-01 ( -1.678eV) + -0.9131885E-01 ( -2.485eV) + -0.1356628E+00 ( -3.692eV) + -0.1542147E+00 ( -4.196eV) + -0.1730141E+00 ( -4.708eV) + -0.1811638E+00 ( -4.930eV) + -0.1844002E+00 ( -5.018eV) + -0.2312840E+00 ( -6.294eV) + -0.2711598E+00 ( -7.379eV) + -0.3105038E+00 ( -8.449eV) + -0.3282438E+00 ( -8.932eV) + -0.4255613E+00 ( -11.580eV) + + Total PSPW energy : -0.2088192195E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306279E+01 + main loop : 0.157818E+02 + epilogue : 0.370791E-01 + total : 0.188816E+02 + cputime/step: 0.166124E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116136E+00 0.122248E-02 + dot products : 0.329721E+01 0.347074E-01 + geodesic : 0.288214E+01 0.303384E-01 + ffm_dgemm : 0.512758E+00 0.539745E-02 + fmf_dgemm : 0.222591E+01 0.234306E-01 + m_diagonalize : 0.472374E-01 0.497236E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334630E+00 0.352242E-02 + local pseudopotentials : 0.617981E-03 0.650506E-05 + non-local pseudopotentials : 0.430718E+01 0.453387E-01 + hartree potentials : 0.147059E-01 0.154799E-03 + ion-ion interaction : 0.147504E+01 0.155267E-01 + structure factors : 0.127509E+00 0.134220E-02 + phase factors : 0.751019E-04 0.790546E-06 + masking and packing : 0.443191E+00 0.466517E-02 + queue fft : 0.444632E+01 0.468034E-01 + queue fft (serial) : 0.236892E+01 0.249360E-01 + queue fft (message passing): 0.169407E+01 0.178323E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991150722355 48.00000000000000 8.8492776448845234E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.626 -0.088 0.656 > + a2=< -0.039 10.975 0.006 > + a3=< -1.351 -0.062 10.009 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.100 + alpha= 90.297 beta= 92.031 gamma= 90.956 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62671484 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088231428E+03 -0.72910E-04 0.15930E-01 + 20 -0.2088232627E+03 -0.11598E-05 0.28932E-05 + 30 -0.2088232652E+03 -0.25598E-07 0.56850E-07 + 40 -0.2088232652E+03 -0.50456E-09 0.12446E-08 + 50 -0.2088232652E+03 -0.23995E-09 0.15289E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088232652E+03 ( -0.99440E+01/ion) + total orbital energy: 0.2180360370E+02 ( 0.45424E+00/electron) + hartree energy : 0.4813084846E+02 ( 0.10027E+01/electron) + exc-corr energy : -0.5248490580E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978896429E+03 ( -0.94233E+01/ion) + + kinetic (planewave) : 0.1479486405E+03 ( 0.30823E+01/electron) + V_local (planewave) : -0.1503687924E+03 ( -0.31327E+01/electron) + V_nl (planewave) : -0.4159413151E+01 ( -0.86654E-01/electron) + V_Coul (planewave) : 0.9626169691E+02 ( 0.20055E+01/electron) + V_xc. (planewave) : -0.6787852825E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8526272116E+00 + + orbital energies: + 0.6234965E+00 ( 16.966eV) + 0.5932034E+00 ( 16.142eV) + 0.5594899E+00 ( 15.225eV) + 0.5576542E+00 ( 15.175eV) + 0.5545620E+00 ( 15.091eV) + 0.5319962E+00 ( 14.476eV) + 0.5159741E+00 ( 14.040eV) + 0.5136501E+00 ( 13.977eV) + 0.4961407E+00 ( 13.501eV) + 0.4922427E+00 ( 13.395eV) + 0.4708571E+00 ( 12.813eV) + 0.4675089E+00 ( 12.722eV) + 0.4521829E+00 ( 12.305eV) + 0.4289840E+00 ( 11.673eV) + 0.4134486E+00 ( 11.251eV) + 0.4049971E+00 ( 11.021eV) + 0.3986574E+00 ( 10.848eV) + 0.3892557E+00 ( 10.592eV) + 0.3881545E+00 ( 10.562eV) + 0.3642963E+00 ( 9.913eV) + 0.3429675E+00 ( 9.333eV) + 0.3326926E+00 ( 9.053eV) + 0.3210061E+00 ( 8.735eV) + 0.3046318E+00 ( 8.290eV) + 0.2916191E+00 ( 7.935eV) + 0.2908507E+00 ( 7.915eV) + 0.2744512E+00 ( 7.468eV) + 0.2639828E+00 ( 7.183eV) + 0.2496292E+00 ( 6.793eV) + 0.2171458E+00 ( 5.909eV) + 0.2086060E+00 ( 5.677eV) + 0.1873360E+00 ( 5.098eV) + 0.1766641E+00 ( 4.807eV) + 0.1435018E+00 ( 3.905eV) + 0.1384665E+00 ( 3.768eV) + 0.9028362E-01 ( 2.457eV) + -0.6193543E-01 ( -1.685eV) + -0.9046286E-01 ( -2.462eV) + -0.1341067E+00 ( -3.649eV) + -0.1553791E+00 ( -4.228eV) + -0.1736163E+00 ( -4.724eV) + -0.1821100E+00 ( -4.956eV) + -0.1847899E+00 ( -5.028eV) + -0.2317016E+00 ( -6.305eV) + -0.2707851E+00 ( -7.368eV) + -0.3103779E+00 ( -8.446eV) + -0.3284008E+00 ( -8.936eV) + -0.4251196E+00 ( -11.568eV) + + Total PSPW energy : -0.2088232652E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306016E+01 + main loop : 0.158681E+02 + epilogue : 0.361171E-01 + total : 0.189643E+02 + cputime/step: 0.165292E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119089E+00 0.124051E-02 + dot products : 0.333337E+01 0.347226E-01 + geodesic : 0.282109E+01 0.293864E-01 + ffm_dgemm : 0.509884E+00 0.531129E-02 + fmf_dgemm : 0.216062E+01 0.225064E-01 + m_diagonalize : 0.479214E-01 0.499181E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338662E+00 0.352773E-02 + local pseudopotentials : 0.608921E-03 0.634293E-05 + non-local pseudopotentials : 0.434577E+01 0.452684E-01 + hartree potentials : 0.151286E-01 0.157590E-03 + ion-ion interaction : 0.147488E+01 0.153633E-01 + structure factors : 0.128533E+00 0.133888E-02 + phase factors : 0.729561E-04 0.759959E-06 + masking and packing : 0.433381E+00 0.451438E-02 + queue fft : 0.450300E+01 0.469062E-01 + queue fft (serial) : 0.239018E+01 0.248977E-01 + queue fft (message passing): 0.171934E+01 0.179098E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:02 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.626 -0.088 0.656 > + a2=< -0.039 10.975 0.006 > + a3=< -1.351 -0.062 10.009 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.100 + alpha= 90.297 beta= 92.031 gamma= 90.956 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1699 waves 1699 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62671484 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088250823E+03 -0.90750E-06 0.11693E-03 + 20 -0.2088250840E+03 -0.15535E-07 0.62077E-07 + 30 -0.2088250840E+03 -0.96233E-09 0.66237E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088250840E+03 ( -0.99441E+01/ion) + total orbital energy: 0.2180062921E+02 ( 0.45418E+00/electron) + hartree energy : 0.4813126026E+02 ( 0.10027E+01/electron) + exc-corr energy : -0.5248523943E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978882407E+03 ( -0.94232E+01/ion) + + kinetic (planewave) : 0.1479488179E+03 ( 0.30823E+01/electron) + V_local (planewave) : -0.1503709958E+03 ( -0.31327E+01/electron) + V_nl (planewave) : -0.4160686238E+01 ( -0.86681E-01/electron) + V_Coul (planewave) : 0.9626252052E+02 ( 0.20055E+01/electron) + V_xc. (planewave) : -0.6787902718E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8526474932E+00 + + orbital energies: + 0.6238147E+00 ( 16.975eV) + 0.5932136E+00 ( 16.142eV) + 0.5597033E+00 ( 15.230eV) + 0.5574311E+00 ( 15.169eV) + 0.5550727E+00 ( 15.104eV) + 0.5319941E+00 ( 14.476eV) + 0.5160767E+00 ( 14.043eV) + 0.5133653E+00 ( 13.969eV) + 0.4961306E+00 ( 13.501eV) + 0.4922080E+00 ( 13.394eV) + 0.4708792E+00 ( 12.813eV) + 0.4672746E+00 ( 12.715eV) + 0.4520425E+00 ( 12.301eV) + 0.4288957E+00 ( 11.671eV) + 0.4136266E+00 ( 11.255eV) + 0.4052225E+00 ( 11.027eV) + 0.3985585E+00 ( 10.845eV) + 0.3890833E+00 ( 10.588eV) + 0.3880222E+00 ( 10.559eV) + 0.3646573E+00 ( 9.923eV) + 0.3426112E+00 ( 9.323eV) + 0.3331071E+00 ( 9.064eV) + 0.3207201E+00 ( 8.727eV) + 0.3043055E+00 ( 8.281eV) + 0.2915804E+00 ( 7.934eV) + 0.2909022E+00 ( 7.916eV) + 0.2744371E+00 ( 7.468eV) + 0.2638517E+00 ( 7.180eV) + 0.2495134E+00 ( 6.790eV) + 0.2173447E+00 ( 5.914eV) + 0.2081689E+00 ( 5.665eV) + 0.1872331E+00 ( 5.095eV) + 0.1768553E+00 ( 4.813eV) + 0.1430075E+00 ( 3.891eV) + 0.1383289E+00 ( 3.764eV) + 0.9007382E-01 ( 2.451eV) + -0.6127880E-01 ( -1.667eV) + -0.9043395E-01 ( -2.461eV) + -0.1340642E+00 ( -3.648eV) + -0.1556715E+00 ( -4.236eV) + -0.1737098E+00 ( -4.727eV) + -0.1822764E+00 ( -4.960eV) + -0.1851429E+00 ( -5.038eV) + -0.2316299E+00 ( -6.303eV) + -0.2704496E+00 ( -7.359eV) + -0.3102046E+00 ( -8.441eV) + -0.3288206E+00 ( -8.948eV) + -0.4253168E+00 ( -11.574eV) + + Total PSPW energy : -0.2088250840E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222127E+00 + main loop : 0.939452E+01 + epilogue : 0.375369E-01 + total : 0.965419E+01 + cputime/step: 0.149119E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.763550E-01 0.121198E-02 + dot products : 0.179950E+01 0.285635E-01 + geodesic : 0.167712E+01 0.266209E-01 + ffm_dgemm : 0.328154E+00 0.520879E-02 + fmf_dgemm : 0.135409E+01 0.214934E-01 + m_diagonalize : 0.311856E-01 0.495010E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222262E+00 0.352796E-02 + local pseudopotentials : 0.574827E-03 0.912424E-05 + non-local pseudopotentials : 0.240293E+01 0.381418E-01 + hartree potentials : 0.949860E-02 0.150771E-03 + ion-ion interaction : 0.884636E+00 0.140418E-01 + structure factors : 0.731697E-01 0.116142E-02 + phase factors : 0.588894E-04 0.934752E-06 + masking and packing : 0.273463E+00 0.434068E-02 + queue fft : 0.278675E+01 0.442341E-01 + queue fft (serial) : 0.155256E+01 0.246439E-01 + queue fft (message passing): 0.100609E+01 0.159697E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:12 2011 <<< +warning: line search wanted E= -208.839292 found E= -208.826875 Giving up search, set alpha= 0.05 + + -------- + Step 61 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.09742175 5.27445802 3.12506452 + 2 Si 14.0000 4.13879256 5.55030668 7.54209109 + 3 Si 14.0000 1.30133330 9.68231144 4.38858569 + 4 Si 14.0000 3.93488101 1.14245326 6.27856992 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74716171 7.66505278 8.92457385 + 7 Mg 12.0000 4.48905260 3.15971192 1.74258176 + 8 O 8.0000 0.83004298 8.24883387 1.81109857 + 9 O 8.0000 4.40617133 2.57593083 8.85605704 + 10 O 8.0000 3.69269738 6.69172271 4.22867852 + 11 O 8.0000 1.54351693 4.13304199 6.43847709 + 12 O 8.0000 1.77065379 4.44838063 0.36353684 + 13 O 8.0000 3.46556052 6.37638407 10.30361878 + 14 O 8.0000 1.48456174 1.44457524 2.77127212 + 15 O 8.0000 3.75165257 9.38018946 7.89588349 + 16 O 8.0000 4.44032551 10.55266134 3.76181583 + 17 O 8.0000 0.79588880 0.27210336 6.90533978 + 18 O 8.0000 0.10926567 7.28824386 5.72168911 + 19 O 8.0000 5.12694863 3.53652084 4.94546650 + 20 H 1.0000 4.70509522 8.19517320 4.10831277 + 21 H 1.0000 0.53111909 2.62959150 6.55884284 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.627 -0.087 0.652 > + a2=< -0.039 10.975 0.005 > + a3=< -1.352 -0.063 10.010 > + a= 6.659 b= 10.975 c= 10.101 + alpha= 90.303 beta= 92.066 gamma= 90.950 + omega= 737.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.627 -0.087 0.652 > + a2=< -0.039 10.975 0.005 > + a3=< -1.352 -0.063 10.010 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.005 > + b3=< -0.061 -0.001 0.619 > + lattice: a= 6.659 b= 10.975 c= 10.101 + alpha= 90.303 beta= 92.066 gamma= 90.950 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62671809 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088235415E+03 -0.59620E-05 0.12055E-02 + 20 -0.2088235517E+03 -0.94367E-07 0.27390E-06 + 30 -0.2088235519E+03 -0.24020E-08 0.63144E-08 + 40 -0.2088235519E+03 -0.78826E-09 0.50781E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088235519E+03 ( -0.99440E+01/ion) + total orbital energy: 0.2180735180E+02 ( 0.45432E+00/electron) + hartree energy : 0.4813778392E+02 ( 0.10029E+01/electron) + exc-corr energy : -0.5248364811E+02 ( -0.10934E+01/electron) + ion-ion energy : -0.1978862759E+03 ( -0.94232E+01/ion) + + kinetic (planewave) : 0.1479447645E+03 ( 0.30822E+01/electron) + V_local (planewave) : -0.1503781495E+03 ( -0.31329E+01/electron) + V_nl (planewave) : -0.4158026847E+01 ( -0.86626E-01/electron) + V_Coul (planewave) : 0.9627556785E+02 ( 0.20057E+01/electron) + V_xc. (planewave) : -0.6787680422E+02 ( -0.14141E+01/electron) + Virial Coefficient : -0.8525980161E+00 + + orbital energies: + 0.6237134E+00 ( 16.972eV) + 0.5926245E+00 ( 16.126eV) + 0.5597806E+00 ( 15.233eV) + 0.5572401E+00 ( 15.163eV) + 0.5545292E+00 ( 15.090eV) + 0.5320593E+00 ( 14.478eV) + 0.5156786E+00 ( 14.032eV) + 0.5134549E+00 ( 13.972eV) + 0.4966748E+00 ( 13.515eV) + 0.4922693E+00 ( 13.395eV) + 0.4707393E+00 ( 12.810eV) + 0.4675842E+00 ( 12.724eV) + 0.4523924E+00 ( 12.310eV) + 0.4293244E+00 ( 11.683eV) + 0.4133914E+00 ( 11.249eV) + 0.4050485E+00 ( 11.022eV) + 0.3993187E+00 ( 10.866eV) + 0.3893090E+00 ( 10.594eV) + 0.3880864E+00 ( 10.560eV) + 0.3643771E+00 ( 9.915eV) + 0.3432914E+00 ( 9.342eV) + 0.3326121E+00 ( 9.051eV) + 0.3211191E+00 ( 8.738eV) + 0.3050297E+00 ( 8.300eV) + 0.2916074E+00 ( 7.935eV) + 0.2908439E+00 ( 7.914eV) + 0.2744997E+00 ( 7.470eV) + 0.2640654E+00 ( 7.186eV) + 0.2495413E+00 ( 6.790eV) + 0.2172069E+00 ( 5.911eV) + 0.2087012E+00 ( 5.679eV) + 0.1873626E+00 ( 5.098eV) + 0.1764474E+00 ( 4.801eV) + 0.1434064E+00 ( 3.902eV) + 0.1382843E+00 ( 3.763eV) + 0.9031894E-01 ( 2.458eV) + -0.6205163E-01 ( -1.689eV) + -0.9065198E-01 ( -2.467eV) + -0.1344749E+00 ( -3.659eV) + -0.1549485E+00 ( -4.216eV) + -0.1734052E+00 ( -4.719eV) + -0.1817631E+00 ( -4.946eV) + -0.1845837E+00 ( -5.023eV) + -0.2315773E+00 ( -6.302eV) + -0.2709731E+00 ( -7.374eV) + -0.3104712E+00 ( -8.448eV) + -0.3282009E+00 ( -8.931eV) + -0.4251566E+00 ( -11.569eV) + + Total PSPW energy : -0.2088235519E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.02145 0.00826 0.03864 ) + 2 Si ( 0.02145 -0.00826 -0.03864 ) + 3 Si ( -0.00281 0.00145 -0.05681 ) + 4 Si ( 0.00281 -0.00145 0.05681 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00875 0.01095 0.00028 ) + 7 Mg ( -0.00875 -0.01095 -0.00028 ) + 8 O ( 0.03726 0.00960 0.00283 ) + 9 O ( -0.03726 -0.00960 -0.00283 ) + 10 O ( -0.01838 0.03221 0.01699 ) + 11 O ( 0.01838 -0.03221 -0.01699 ) + 12 O ( -0.02029 -0.01073 -0.02689 ) + 13 O ( 0.02029 0.01073 0.02689 ) + 14 O ( 0.01873 -0.02368 -0.02901 ) + 15 O ( -0.01873 0.02368 0.02901 ) + 16 O ( -0.00679 -0.03560 -0.01439 ) + 17 O ( 0.00679 0.03560 0.01439 ) + 18 O ( -0.06675 -0.01917 0.02265 ) + 19 O ( 0.06675 0.01917 -0.02265 ) + 20 H ( -0.00241 -0.00373 -0.03865 ) + 21 H ( 0.00241 0.00373 0.03865 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.199908E+00 + |F|/nion = 0.951942E-02 + max|Fatom|= 0.730523E-01 ( 3.757eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05515 0.05131 -0.03160 ) + ( 0.07621 -0.00164 -0.04086 ) + ( -0.02235 -0.03235 0.09855 ) + =================================================== + |S| = 0.15941E+00 + pressure = 0.507E-01 au + = 0.149E+02 Mbar + = 0.149E+04 GPa + = 0.147E+08 atm + + + dE/da = 0.05169 + dE/db = -0.00183 + dE/dc = 0.10215 + dE/dalpha = 0.40872 + dE/dbeta = 0.18449 + dE/dgamma = -0.51083 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305608E+01 + main loop : 0.160344E+02 + epilogue : 0.370569E-01 + total : 0.191276E+02 + cputime/step: 0.216682E+00 ( 74 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.116962E+00 0.158057E-02 + dot products : 0.249179E+01 0.336728E-01 + geodesic : 0.211267E+01 0.285496E-01 + ffm_dgemm : 0.402769E+00 0.544283E-02 + fmf_dgemm : 0.159548E+01 0.215606E-01 + m_diagonalize : 0.384183E-01 0.519166E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261165E+00 0.352925E-02 + local pseudopotentials : 0.438881E-02 0.593082E-04 + non-local pseudopotentials : 0.322405E+01 0.435683E-01 + hartree potentials : 0.112598E-01 0.152159E-03 + ion-ion interaction : 0.212630E+01 0.287338E-01 + structure factors : 0.109868E+00 0.148471E-02 + phase factors : 0.572205E-04 0.773249E-06 + masking and packing : 0.342494E+00 0.462830E-02 + queue fft : 0.328764E+01 0.444275E-01 + queue fft (serial) : 0.182724E+01 0.246924E-01 + queue fft (message passing): 0.118667E+01 0.160361E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:31 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 61 -208.82355188 8.4D-03 0.56493 0.21844 0.00059 0.00369 5055.5 + ok + + Forcing step in negative mode 1 eval=-6.4D+03 grad=-7.2D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-9.4D+00 grad= 9.0D-02 step=-9.6D-03 + Restricting large step in mode 4 eval= 9.3D-01 step= 5.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.25 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996028801052 48.00000000000000 3.9711989479940257E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.625 -0.089 0.671 > + a2=< -0.040 10.975 0.007 > + a3=< -1.350 -0.061 10.008 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.004 > + b3=< -0.063 -0.001 0.619 > + lattice: a= 6.660 b= 10.975 c= 10.099 + alpha= 90.284 beta= 91.896 gamma= 90.969 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62676285 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088375154E+03 -0.65225E-03 0.15447E+00 + 20 -0.2088385873E+03 -0.99549E-05 0.25788E-04 + 30 -0.2088386083E+03 -0.20595E-06 0.47061E-06 + 40 -0.2088386087E+03 -0.41542E-08 0.85765E-08 + 50 -0.2088386087E+03 -0.76697E-09 0.14752E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088386087E+03 ( -0.99447E+01/ion) + total orbital energy: 0.2178572307E+02 ( 0.45387E+00/electron) + hartree energy : 0.4806732685E+02 ( 0.10014E+01/electron) + exc-corr energy : -0.5249732615E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1979548530E+03 ( -0.94264E+01/ion) + + kinetic (planewave) : 0.1480571761E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1502995448E+03 ( -0.31312E+01/electron) + V_nl (planewave) : -0.4211387763E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9613465370E+02 ( 0.20028E+01/electron) + V_xc. (planewave) : -0.6789517418E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8528560138E+00 + + orbital energies: + 0.6184347E+00 ( 16.829eV) + 0.5987789E+00 ( 16.294eV) + 0.5615401E+00 ( 15.280eV) + 0.5556816E+00 ( 15.121eV) + 0.5518239E+00 ( 15.016eV) + 0.5308948E+00 ( 14.446eV) + 0.5182831E+00 ( 14.103eV) + 0.5168620E+00 ( 14.065eV) + 0.4923231E+00 ( 13.397eV) + 0.4900987E+00 ( 13.336eV) + 0.4718028E+00 ( 12.839eV) + 0.4692713E+00 ( 12.770eV) + 0.4500152E+00 ( 12.246eV) + 0.4253904E+00 ( 11.576eV) + 0.4130565E+00 ( 11.240eV) + 0.4025542E+00 ( 10.954eV) + 0.3926851E+00 ( 10.686eV) + 0.3899250E+00 ( 10.610eV) + 0.3875684E+00 ( 10.546eV) + 0.3606341E+00 ( 9.813eV) + 0.3421153E+00 ( 9.310eV) + 0.3314304E+00 ( 9.019eV) + 0.3207837E+00 ( 8.729eV) + 0.3028829E+00 ( 8.242eV) + 0.2918604E+00 ( 7.942eV) + 0.2907144E+00 ( 7.911eV) + 0.2747650E+00 ( 7.477eV) + 0.2633282E+00 ( 7.166eV) + 0.2518836E+00 ( 6.854eV) + 0.2153386E+00 ( 5.860eV) + 0.2101011E+00 ( 5.717eV) + 0.1870141E+00 ( 5.089eV) + 0.1784334E+00 ( 4.855eV) + 0.1483051E+00 ( 4.036eV) + 0.1414874E+00 ( 3.850eV) + 0.9249372E-01 ( 2.517eV) + -0.6431370E-01 ( -1.750eV) + -0.8841050E-01 ( -2.406eV) + -0.1302083E+00 ( -3.543eV) + -0.1568667E+00 ( -4.269eV) + -0.1755516E+00 ( -4.777eV) + -0.1841155E+00 ( -5.010eV) + -0.1847647E+00 ( -5.028eV) + -0.2335320E+00 ( -6.355eV) + -0.2701001E+00 ( -7.350eV) + -0.3096452E+00 ( -8.426eV) + -0.3274176E+00 ( -8.910eV) + -0.4227740E+00 ( -11.504eV) + + Total PSPW energy : -0.2088386087E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306115E+01 + main loop : 0.168357E+02 + epilogue : 0.358548E-01 + total : 0.199327E+02 + cputime/step: 0.163454E+00 ( 103 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.126076E+00 0.122403E-02 + dot products : 0.365335E+01 0.354695E-01 + geodesic : 0.320278E+01 0.310950E-01 + ffm_dgemm : 0.561953E+00 0.545586E-02 + fmf_dgemm : 0.228934E+01 0.222266E-01 + m_diagonalize : 0.529218E-01 0.513804E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363658E+00 0.353066E-02 + local pseudopotentials : 0.584841E-03 0.567807E-05 + non-local pseudopotentials : 0.451119E+01 0.437979E-01 + hartree potentials : 0.162914E-01 0.158169E-03 + ion-ion interaction : 0.147560E+01 0.143262E-01 + structure factors : 0.131447E+00 0.127618E-02 + phase factors : 0.586510E-04 0.569427E-06 + masking and packing : 0.461540E+00 0.448097E-02 + queue fft : 0.474207E+01 0.460396E-01 + queue fft (serial) : 0.255353E+01 0.247915E-01 + queue fft (message passing): 0.177348E+01 0.172182E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:51 2011 <<< + Line search: + step= 0.13 grad=-1.7D-01 hess= 4.1D-01 energy= -208.838609 mode=downhill + new step= 0.21 predicted energy= -208.841289 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994592150398 48.00000000000000 5.4078496020792954E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.624 -0.090 0.683 > + a2=< -0.040 10.975 0.007 > + a3=< -1.349 -0.060 10.007 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.004 > + b3=< -0.064 -0.001 0.619 > + lattice: a= 6.660 b= 10.975 c= 10.097 + alpha= 90.272 beta= 91.788 gamma= 90.981 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1702 waves 1702 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1702 waves 1702 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62679483 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088314707E+03 -0.27238E-03 0.61183E-01 + 20 -0.2088319202E+03 -0.40666E-05 0.10566E-04 + 30 -0.2088319289E+03 -0.86352E-07 0.19980E-06 + 40 -0.2088319291E+03 -0.18233E-08 0.35664E-08 + 50 -0.2088319291E+03 -0.95352E-09 0.19828E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088319291E+03 ( -0.99444E+01/ion) + total orbital energy: 0.2180202892E+02 ( 0.45421E+00/electron) + hartree energy : 0.4802524568E+02 ( 0.10005E+01/electron) + exc-corr energy : -0.5249924646E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1980073449E+03 ( -0.94289E+01/ion) + + kinetic (planewave) : 0.1480891153E+03 ( 0.30852E+01/electron) + V_local (planewave) : -0.1502178640E+03 ( -0.31295E+01/electron) + V_nl (planewave) : -0.4221834640E+01 ( -0.87955E-01/electron) + V_Coul (planewave) : 0.9605049136E+02 ( 0.20011E+01/electron) + V_xc. (planewave) : -0.6789787905E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8527776408E+00 + + orbital energies: + 0.6160665E+00 ( 16.764eV) + 0.6021398E+00 ( 16.385eV) + 0.5642689E+00 ( 15.355eV) + 0.5545835E+00 ( 15.091eV) + 0.5508618E+00 ( 14.990eV) + 0.5315981E+00 ( 14.466eV) + 0.5198714E+00 ( 14.147eV) + 0.5188050E+00 ( 14.118eV) + 0.4929043E+00 ( 13.413eV) + 0.4870543E+00 ( 13.254eV) + 0.4720593E+00 ( 12.845eV) + 0.4708213E+00 ( 12.812eV) + 0.4491288E+00 ( 12.222eV) + 0.4234819E+00 ( 11.524eV) + 0.4128249E+00 ( 11.234eV) + 0.4011291E+00 ( 10.915eV) + 0.3911800E+00 ( 10.645eV) + 0.3901354E+00 ( 10.616eV) + 0.3862951E+00 ( 10.512eV) + 0.3574318E+00 ( 9.726eV) + 0.3421034E+00 ( 9.309eV) + 0.3307365E+00 ( 9.000eV) + 0.3203308E+00 ( 8.717eV) + 0.3024607E+00 ( 8.230eV) + 0.2941493E+00 ( 8.004eV) + 0.2899810E+00 ( 7.891eV) + 0.2750882E+00 ( 7.486eV) + 0.2623919E+00 ( 7.140eV) + 0.2531980E+00 ( 6.890eV) + 0.2140695E+00 ( 5.825eV) + 0.2111030E+00 ( 5.744eV) + 0.1872429E+00 ( 5.095eV) + 0.1798903E+00 ( 4.895eV) + 0.1514685E+00 ( 4.122eV) + 0.1438846E+00 ( 3.915eV) + 0.9521240E-01 ( 2.591eV) + -0.6567845E-01 ( -1.787eV) + -0.8675813E-01 ( -2.361eV) + -0.1277085E+00 ( -3.475eV) + -0.1567610E+00 ( -4.266eV) + -0.1774763E+00 ( -4.829eV) + -0.1840881E+00 ( -5.009eV) + -0.1854479E+00 ( -5.046eV) + -0.2349981E+00 ( -6.395eV) + -0.2695102E+00 ( -7.334eV) + -0.3089867E+00 ( -8.408eV) + -0.3265587E+00 ( -8.886eV) + -0.4209656E+00 ( -11.455eV) + + Total PSPW energy : -0.2088319291E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305770E+01 + main loop : 0.162530E+02 + epilogue : 0.370369E-01 + total : 0.193477E+02 + cputime/step: 0.167556E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.119004E+00 0.122685E-02 + dot products : 0.339806E+01 0.350316E-01 + geodesic : 0.301137E+01 0.310451E-01 + ffm_dgemm : 0.524284E+00 0.540499E-02 + fmf_dgemm : 0.229985E+01 0.237098E-01 + m_diagonalize : 0.486009E-01 0.501040E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341935E+00 0.352510E-02 + local pseudopotentials : 0.588179E-03 0.606370E-05 + non-local pseudopotentials : 0.445154E+01 0.458921E-01 + hartree potentials : 0.156279E-01 0.161112E-03 + ion-ion interaction : 0.147473E+01 0.152034E-01 + structure factors : 0.128381E+00 0.132352E-02 + phase factors : 0.658035E-04 0.678387E-06 + masking and packing : 0.446743E+00 0.460560E-02 + queue fft : 0.453905E+01 0.467944E-01 + queue fft (serial) : 0.241828E+01 0.249307E-01 + queue fft (message passing): 0.172883E+01 0.178230E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:10 2011 <<< +warning: line search expected E= -208.841289 found E= -208.831929 Backtracking to alpha= 0.13 + + -------- + Step 62 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.10648201 5.29466149 3.09788067 + 2 Si 14.0000 4.12896622 5.53061708 7.58743724 + 3 Si 14.0000 1.27765117 9.68113608 4.46168411 + 4 Si 14.0000 3.95779705 1.14414250 6.22363380 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.74981666 7.68766425 8.94144054 + 7 Mg 12.0000 4.48563156 3.13761432 1.74387737 + 8 O 8.0000 0.94103506 8.26700186 1.87827565 + 9 O 8.0000 4.29441317 2.55827671 8.80704226 + 10 O 8.0000 3.70708321 6.68983426 4.27567528 + 11 O 8.0000 1.52836502 4.13544431 6.40964263 + 12 O 8.0000 1.78307205 4.44368776 0.35945249 + 13 O 8.0000 3.45237618 6.38159081 10.32586542 + 14 O 8.0000 1.52652145 1.42680469 2.76849032 + 15 O 8.0000 3.70892678 9.39847388 7.91682759 + 16 O 8.0000 4.44356487 10.54995819 3.76263867 + 17 O 8.0000 0.79188336 0.27532038 6.92267924 + 18 O 8.0000 0.08771775 7.27834788 5.76735562 + 19 O 8.0000 5.14773048 3.54693069 4.91796229 + 20 H 1.0000 4.70425258 8.15603544 3.97267740 + 21 H 1.0000 0.53119565 2.66924313 6.71264051 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.625 -0.089 0.671 > + a2=< -0.040 10.975 0.007 > + a3=< -1.350 -0.061 10.008 > + a= 6.660 b= 10.975 c= 10.099 + alpha= 90.284 beta= 91.896 gamma= 90.969 + omega= 737.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.004 > + b3=< -0.063 -0.001 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986954869502 48.00000000000000 1.3045130497602031E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.625 -0.089 0.671 > + a2=< -0.040 10.975 0.007 > + a3=< -1.350 -0.061 10.008 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.007 0.573 0.004 > + b3=< -0.063 -0.001 0.619 > + lattice: a= 6.660 b= 10.975 c= 10.099 + alpha= 90.284 beta= 91.896 gamma= 90.969 + omega= 737.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1700 waves 1700 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62676285 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088381601E+03 -0.26396E-03 0.61171E-01 + 20 -0.2088386000E+03 -0.40533E-05 0.10231E-04 + 30 -0.2088386086E+03 -0.82693E-07 0.19862E-06 + 40 -0.2088386087E+03 -0.16437E-08 0.32344E-08 + 50 -0.2088386087E+03 -0.83750E-09 0.17069E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088386087E+03 ( -0.99447E+01/ion) + total orbital energy: 0.2178570171E+02 ( 0.45387E+00/electron) + hartree energy : 0.4806730496E+02 ( 0.10014E+01/electron) + exc-corr energy : -0.5249732456E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1979548530E+03 ( -0.94264E+01/ion) + + kinetic (planewave) : 0.1480571680E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1502995294E+03 ( -0.31312E+01/electron) + V_nl (planewave) : -0.4211374735E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9613460992E+02 ( 0.20028E+01/electron) + V_xc. (planewave) : -0.6789517207E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8528561501E+00 + + orbital energies: + 0.6184342E+00 ( 16.829eV) + 0.5987787E+00 ( 16.294eV) + 0.5615401E+00 ( 15.280eV) + 0.5556813E+00 ( 15.121eV) + 0.5518237E+00 ( 15.016eV) + 0.5308946E+00 ( 14.446eV) + 0.5182829E+00 ( 14.103eV) + 0.5168619E+00 ( 14.065eV) + 0.4923227E+00 ( 13.397eV) + 0.4900984E+00 ( 13.336eV) + 0.4718026E+00 ( 12.839eV) + 0.4692710E+00 ( 12.770eV) + 0.4500151E+00 ( 12.246eV) + 0.4253901E+00 ( 11.576eV) + 0.4130563E+00 ( 11.240eV) + 0.4025544E+00 ( 10.954eV) + 0.3926850E+00 ( 10.686eV) + 0.3899250E+00 ( 10.610eV) + 0.3875681E+00 ( 10.546eV) + 0.3606340E+00 ( 9.813eV) + 0.3421149E+00 ( 9.309eV) + 0.3314305E+00 ( 9.019eV) + 0.3207834E+00 ( 8.729eV) + 0.3028827E+00 ( 8.242eV) + 0.2918602E+00 ( 7.942eV) + 0.2907142E+00 ( 7.911eV) + 0.2747649E+00 ( 7.477eV) + 0.2633280E+00 ( 7.166eV) + 0.2518832E+00 ( 6.854eV) + 0.2153389E+00 ( 5.860eV) + 0.2101005E+00 ( 5.717eV) + 0.1870138E+00 ( 5.089eV) + 0.1784331E+00 ( 4.855eV) + 0.1483048E+00 ( 4.036eV) + 0.1414870E+00 ( 3.850eV) + 0.9249334E-01 ( 2.517eV) + -0.6431414E-01 ( -1.750eV) + -0.8841057E-01 ( -2.406eV) + -0.1302085E+00 ( -3.543eV) + -0.1568672E+00 ( -4.269eV) + -0.1755519E+00 ( -4.777eV) + -0.1841155E+00 ( -5.010eV) + -0.1847651E+00 ( -5.028eV) + -0.2335323E+00 ( -6.355eV) + -0.2701002E+00 ( -7.350eV) + -0.3096452E+00 ( -8.426eV) + -0.3274179E+00 ( -8.910eV) + -0.4227743E+00 ( -11.504eV) + + Total PSPW energy : -0.2088386087E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.02254 0.00314 0.05404 ) + 2 Si ( 0.02254 -0.00314 -0.05404 ) + 3 Si ( -0.00091 -0.00140 -0.06249 ) + 4 Si ( 0.00091 0.00140 0.06249 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00505 0.00951 0.00194 ) + 7 Mg ( -0.00505 -0.00951 -0.00194 ) + 8 O ( 0.01187 -0.00739 -0.03669 ) + 9 O ( -0.01187 0.00739 0.03669 ) + 10 O ( -0.02525 0.03992 0.00292 ) + 11 O ( 0.02525 -0.03992 -0.00292 ) + 12 O ( -0.03534 -0.00834 -0.04150 ) + 13 O ( 0.03534 0.00834 0.04150 ) + 14 O ( 0.03114 -0.01742 -0.02882 ) + 15 O ( -0.03114 0.01742 0.02882 ) + 16 O ( 0.00285 -0.04408 -0.02136 ) + 17 O ( -0.00285 0.04408 0.02136 ) + 18 O ( -0.07035 -0.01418 0.02451 ) + 19 O ( 0.07035 0.01418 -0.02451 ) + 20 H ( 0.00222 -0.00394 -0.03416 ) + 21 H ( -0.00222 0.00394 0.03416 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.226878E+00 + |F|/nion = 0.108037E-01 + max|Fatom|= 0.758335E-01 ( 3.900eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06926 0.05820 -0.03322 ) + ( 0.08640 -0.00748 -0.04586 ) + ( -0.02426 -0.03622 0.09358 ) + =================================================== + |S| = 0.17196E+00 + pressure = 0.518E-01 au + = 0.152E+02 Mbar + = 0.152E+04 GPa + = 0.150E+08 atm + + + dE/da = 0.06530 + dE/db = -0.00771 + dE/dc = 0.09746 + dE/dalpha = 0.46002 + dE/dbeta = 0.20778 + dE/dgamma = -0.57990 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306379E+01 + main loop : 0.202269E+02 + epilogue : 0.363450E-01 + total : 0.233270E+02 + cputime/step: 0.206397E+00 ( 98 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.145367E+00 0.148334E-02 + dot products : 0.348566E+01 0.355679E-01 + geodesic : 0.284476E+01 0.290282E-01 + ffm_dgemm : 0.522421E+00 0.533083E-02 + fmf_dgemm : 0.211860E+01 0.216183E-01 + m_diagonalize : 0.481248E-01 0.491069E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.346350E+00 0.353418E-02 + local pseudopotentials : 0.479388E-02 0.489172E-04 + non-local pseudopotentials : 0.446342E+01 0.455451E-01 + hartree potentials : 0.149686E-01 0.152741E-03 + ion-ion interaction : 0.242378E+01 0.247325E-01 + structure factors : 0.141639E+00 0.144530E-02 + phase factors : 0.631809E-04 0.644703E-06 + masking and packing : 0.452850E+00 0.462091E-02 + queue fft : 0.448307E+01 0.457456E-01 + queue fft (serial) : 0.243064E+01 0.248024E-01 + queue fft (message passing): 0.166576E+01 0.169976E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:34 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 62 -208.83860874 -1.5D-02 0.62407 0.25137 0.00511 0.01864 5118.2 + + + Taking step in negative mode 1 eval=-9.4D+00 grad= 9.1D-02 step=-9.7D-03 + Restricting overall step due to large component. alpha= 0.96 + Restricting overall step due to uphill motion. alpha= 0.86 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99972812354751 48.00000000000001 2.7187645248716308E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.616 -0.098 0.746 > + a2=< -0.045 10.979 0.013 > + a3=< -1.340 -0.050 9.999 > + reciprocal: b1=< 0.936 0.004 0.125 > + b2=< 0.008 0.572 0.004 > + b3=< -0.070 -0.001 0.619 > + lattice: a= 6.659 b= 10.979 c= 10.089 + alpha= 90.181 beta= 91.197 gamma= 91.071 + omega= 737.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62665913 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088329488E+03 -0.27608E-03 0.51582E-01 + 20 -0.2088334370E+03 -0.48307E-05 0.12566E-04 + 30 -0.2088334475E+03 -0.11379E-06 0.23943E-06 + 40 -0.2088334478E+03 -0.18748E-08 0.51167E-08 + 50 -0.2088334478E+03 -0.69922E-09 0.32118E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088334478E+03 ( -0.99444E+01/ion) + total orbital energy: 0.2180970927E+02 ( 0.45437E+00/electron) + hartree energy : 0.4794473272E+02 ( 0.99885E+00/electron) + exc-corr energy : -0.5249930305E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1980974766E+03 ( -0.94332E+01/ion) + + kinetic (planewave) : 0.1480457033E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1500123907E+03 ( -0.31253E+01/electron) + V_nl (planewave) : -0.4214713347E+01 ( -0.87807E-01/electron) + V_Coul (planewave) : 0.9588946544E+02 ( 0.19977E+01/electron) + V_xc. (planewave) : -0.6789835537E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8526825921E+00 + + orbital energies: + 0.6178831E+00 ( 16.814eV) + 0.6018878E+00 ( 16.378eV) + 0.5644284E+00 ( 15.359eV) + 0.5564955E+00 ( 15.143eV) + 0.5533568E+00 ( 15.058eV) + 0.5302850E+00 ( 14.430eV) + 0.5190282E+00 ( 14.124eV) + 0.5176077E+00 ( 14.085eV) + 0.4937352E+00 ( 13.435eV) + 0.4893173E+00 ( 13.315eV) + 0.4729444E+00 ( 12.870eV) + 0.4679546E+00 ( 12.734eV) + 0.4511337E+00 ( 12.276eV) + 0.4242133E+00 ( 11.544eV) + 0.4135787E+00 ( 11.254eV) + 0.4033188E+00 ( 10.975eV) + 0.3923642E+00 ( 10.677eV) + 0.3908082E+00 ( 10.635eV) + 0.3878982E+00 ( 10.555eV) + 0.3590489E+00 ( 9.770eV) + 0.3405449E+00 ( 9.267eV) + 0.3300917E+00 ( 8.982eV) + 0.3193466E+00 ( 8.690eV) + 0.3037313E+00 ( 8.265eV) + 0.2942454E+00 ( 8.007eV) + 0.2921869E+00 ( 7.951eV) + 0.2738200E+00 ( 7.451eV) + 0.2620578E+00 ( 7.131eV) + 0.2517595E+00 ( 6.851eV) + 0.2137400E+00 ( 5.816eV) + 0.2095694E+00 ( 5.703eV) + 0.1866077E+00 ( 5.078eV) + 0.1784686E+00 ( 4.856eV) + 0.1491733E+00 ( 4.059eV) + 0.1424017E+00 ( 3.875eV) + 0.9361460E-01 ( 2.547eV) + -0.6149132E-01 ( -1.673eV) + -0.8688342E-01 ( -2.364eV) + -0.1267181E+00 ( -3.448eV) + -0.1577606E+00 ( -4.293eV) + -0.1772395E+00 ( -4.823eV) + -0.1834262E+00 ( -4.991eV) + -0.1876188E+00 ( -5.105eV) + -0.2322751E+00 ( -6.321eV) + -0.2698482E+00 ( -7.343eV) + -0.3100796E+00 ( -8.438eV) + -0.3279837E+00 ( -8.925eV) + -0.4224681E+00 ( -11.496eV) + + Total PSPW energy : -0.2088334478E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305650E+01 + main loop : 0.162722E+02 + epilogue : 0.375638E-01 + total : 0.193662E+02 + cputime/step: 0.166043E+00 ( 98 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120871E+00 0.123338E-02 + dot products : 0.336130E+01 0.342990E-01 + geodesic : 0.308176E+01 0.314465E-01 + ffm_dgemm : 0.538210E+00 0.549194E-02 + fmf_dgemm : 0.234404E+01 0.239187E-01 + m_diagonalize : 0.502901E-01 0.513164E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345414E+00 0.352464E-02 + local pseudopotentials : 0.591040E-03 0.603102E-05 + non-local pseudopotentials : 0.437110E+01 0.446031E-01 + hartree potentials : 0.160544E-01 0.163820E-03 + ion-ion interaction : 0.147476E+01 0.150486E-01 + structure factors : 0.129106E+00 0.131741E-02 + phase factors : 0.727177E-04 0.742017E-06 + masking and packing : 0.455060E+00 0.464347E-02 + queue fft : 0.456622E+01 0.465940E-01 + queue fft (serial) : 0.243513E+01 0.248482E-01 + queue fft (message passing): 0.173304E+01 0.176841E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:53 2011 <<< + Line search: + step= 0.86 grad=-2.5D-02 hess= 3.5D-02 energy= -208.833448 mode=bracket + new step= 0.35 predicted energy= -208.842878 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995980176992 47.99999999999999 4.0198230081500697E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.621 -0.093 0.701 > + a2=< -0.042 10.977 0.009 > + a3=< -1.346 -0.056 10.004 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.008 0.572 0.004 > + b3=< -0.066 -0.001 0.619 > + lattice: a= 6.659 b= 10.977 c= 10.095 + alpha= 90.242 beta= 91.615 gamma= 91.010 + omega= 737.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62670761 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088389952E+03 -0.10301E-03 0.18502E-01 + 20 -0.2088391751E+03 -0.17859E-05 0.46571E-05 + 30 -0.2088391790E+03 -0.43246E-07 0.95998E-07 + 40 -0.2088391791E+03 -0.78133E-09 0.20354E-08 + 50 -0.2088391791E+03 -0.55539E-09 0.24773E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088391791E+03 ( -0.99447E+01/ion) + total orbital energy: 0.2179449914E+02 ( 0.45405E+00/electron) + hartree energy : 0.4801999530E+02 ( 0.10004E+01/electron) + exc-corr energy : -0.5249892199E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1980122929E+03 ( -0.94292E+01/ion) + + kinetic (planewave) : 0.1480621249E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1501896702E+03 ( -0.31290E+01/electron) + V_nl (planewave) : -0.4220414173E+01 ( -0.87925E-01/electron) + V_Coul (planewave) : 0.9603999061E+02 ( 0.20008E+01/electron) + V_xc. (planewave) : -0.6789753195E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8528016590E+00 + + orbital energies: + 0.6181162E+00 ( 16.820eV) + 0.6002278E+00 ( 16.333eV) + 0.5627251E+00 ( 15.313eV) + 0.5546505E+00 ( 15.093eV) + 0.5539139E+00 ( 15.073eV) + 0.5305277E+00 ( 14.437eV) + 0.5185799E+00 ( 14.111eV) + 0.5170909E+00 ( 14.071eV) + 0.4928822E+00 ( 13.412eV) + 0.4895765E+00 ( 13.322eV) + 0.4722242E+00 ( 12.850eV) + 0.4686045E+00 ( 12.751eV) + 0.4504970E+00 ( 12.259eV) + 0.4248365E+00 ( 11.560eV) + 0.4131981E+00 ( 11.244eV) + 0.4028985E+00 ( 10.964eV) + 0.3923833E+00 ( 10.677eV) + 0.3903179E+00 ( 10.621eV) + 0.3880033E+00 ( 10.558eV) + 0.3599857E+00 ( 9.796eV) + 0.3413658E+00 ( 9.289eV) + 0.3308801E+00 ( 9.004eV) + 0.3201663E+00 ( 8.712eV) + 0.3032228E+00 ( 8.251eV) + 0.2928236E+00 ( 7.968eV) + 0.2913225E+00 ( 7.927eV) + 0.2742932E+00 ( 7.464eV) + 0.2628517E+00 ( 7.153eV) + 0.2519497E+00 ( 6.856eV) + 0.2147275E+00 ( 5.843eV) + 0.2098851E+00 ( 5.711eV) + 0.1868421E+00 ( 5.084eV) + 0.1783262E+00 ( 4.853eV) + 0.1486103E+00 ( 4.044eV) + 0.1418335E+00 ( 3.860eV) + 0.9280952E-01 ( 2.525eV) + -0.6313351E-01 ( -1.718eV) + -0.8775397E-01 ( -2.388eV) + -0.1287478E+00 ( -3.503eV) + -0.1572213E+00 ( -4.278eV) + -0.1762577E+00 ( -4.796eV) + -0.1839104E+00 ( -5.004eV) + -0.1858243E+00 ( -5.057eV) + -0.2329106E+00 ( -6.338eV) + -0.2699782E+00 ( -7.347eV) + -0.3098311E+00 ( -8.431eV) + -0.3276740E+00 ( -8.917eV) + -0.4226571E+00 ( -11.501eV) + + Total PSPW energy : -0.2088391791E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305875E+01 + main loop : 0.154386E+02 + epilogue : 0.378220E-01 + total : 0.185352E+02 + cputime/step: 0.160819E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117013E+00 0.121888E-02 + dot products : 0.313890E+01 0.326969E-01 + geodesic : 0.278593E+01 0.290201E-01 + ffm_dgemm : 0.505628E+00 0.526696E-02 + fmf_dgemm : 0.214711E+01 0.223657E-01 + m_diagonalize : 0.481019E-01 0.501061E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338335E+00 0.352432E-02 + local pseudopotentials : 0.619173E-03 0.644972E-05 + non-local pseudopotentials : 0.411523E+01 0.428670E-01 + hartree potentials : 0.147579E-01 0.153728E-03 + ion-ion interaction : 0.147495E+01 0.153641E-01 + structure factors : 0.126254E+00 0.131515E-02 + phase factors : 0.720024E-04 0.750025E-06 + masking and packing : 0.425068E+00 0.442780E-02 + queue fft : 0.441324E+01 0.459713E-01 + queue fft (serial) : 0.239004E+01 0.248963E-01 + queue fft (message passing): 0.165136E+01 0.172017E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:11 2011 <<< + + -------- + Step 63 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.10624063 5.29595753 3.10607006 + 2 Si 14.0000 4.12728553 5.53197983 7.60869004 + 3 Si 14.0000 1.26875395 9.68071721 4.48033566 + 4 Si 14.0000 3.96477222 1.14722014 6.23442444 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.75589733 7.70303285 8.95221519 + 7 Mg 12.0000 4.47762883 3.12490451 1.76254491 + 8 O 8.0000 0.96311425 8.27275607 1.89654445 + 9 O 8.0000 4.27041191 2.55518128 8.81821565 + 10 O 8.0000 3.70490816 6.68809161 4.29193969 + 11 O 8.0000 1.52861801 4.13984574 6.42282041 + 12 O 8.0000 1.77796570 4.44566307 0.36276429 + 13 O 8.0000 3.45556046 6.38227429 10.35199581 + 14 O 8.0000 1.53788989 1.42225714 2.77438889 + 15 O 8.0000 3.69563628 9.40568022 7.94037121 + 16 O 8.0000 4.44089239 10.54398581 3.78482781 + 17 O 8.0000 0.79263377 0.28395155 6.92993229 + 18 O 8.0000 0.07667065 7.27523417 5.77883155 + 19 O 8.0000 5.15685552 3.55270319 4.93592856 + 20 H 1.0000 4.70185599 8.14293400 3.95315921 + 21 H 1.0000 0.53167017 2.68500336 6.76160089 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.621 -0.093 0.701 > + a2=< -0.042 10.977 0.009 > + a3=< -1.346 -0.056 10.004 > + a= 6.659 b= 10.977 c= 10.095 + alpha= 90.242 beta= 91.615 gamma= 91.010 + omega= 737.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.003 0.126 > + b2=< 0.008 0.572 0.004 > + b3=< -0.066 -0.001 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:11 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.621 -0.093 0.701 > + a2=< -0.042 10.977 0.009 > + a3=< -1.346 -0.056 10.004 > + reciprocal: b1=< 0.936 0.003 0.126 > + b2=< 0.008 0.572 0.004 > + b3=< -0.066 -0.001 0.619 > + lattice: a= 6.659 b= 10.977 c= 10.095 + alpha= 90.242 beta= 91.615 gamma= 91.010 + omega= 737.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1701 waves 1701 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62670761 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088391791E+03 -0.23209E-09 0.19603E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088391791E+03 ( -0.99447E+01/ion) + total orbital energy: 0.2179449928E+02 ( 0.45405E+00/electron) + hartree energy : 0.4801999544E+02 ( 0.10004E+01/electron) + exc-corr energy : -0.5249892199E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1980122929E+03 ( -0.94292E+01/ion) + + kinetic (planewave) : 0.1480621252E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1501896704E+03 ( -0.31290E+01/electron) + V_nl (planewave) : -0.4220414490E+01 ( -0.87925E-01/electron) + V_Coul (planewave) : 0.9603999088E+02 ( 0.20008E+01/electron) + V_xc. (planewave) : -0.6789753194E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8528016584E+00 + + orbital energies: + 0.6181162E+00 ( 16.820eV) + 0.6002278E+00 ( 16.333eV) + 0.5627251E+00 ( 15.313eV) + 0.5546505E+00 ( 15.093eV) + 0.5539139E+00 ( 15.073eV) + 0.5305277E+00 ( 14.437eV) + 0.5185799E+00 ( 14.111eV) + 0.5170909E+00 ( 14.071eV) + 0.4928822E+00 ( 13.412eV) + 0.4895765E+00 ( 13.322eV) + 0.4722242E+00 ( 12.850eV) + 0.4686045E+00 ( 12.751eV) + 0.4504970E+00 ( 12.259eV) + 0.4248365E+00 ( 11.560eV) + 0.4131981E+00 ( 11.244eV) + 0.4028984E+00 ( 10.964eV) + 0.3923833E+00 ( 10.677eV) + 0.3903179E+00 ( 10.621eV) + 0.3880033E+00 ( 10.558eV) + 0.3599856E+00 ( 9.796eV) + 0.3413658E+00 ( 9.289eV) + 0.3308801E+00 ( 9.004eV) + 0.3201663E+00 ( 8.712eV) + 0.3032228E+00 ( 8.251eV) + 0.2928236E+00 ( 7.968eV) + 0.2913225E+00 ( 7.927eV) + 0.2742931E+00 ( 7.464eV) + 0.2628517E+00 ( 7.153eV) + 0.2519498E+00 ( 6.856eV) + 0.2147275E+00 ( 5.843eV) + 0.2098851E+00 ( 5.711eV) + 0.1868421E+00 ( 5.084eV) + 0.1783262E+00 ( 4.853eV) + 0.1486103E+00 ( 4.044eV) + 0.1418335E+00 ( 3.860eV) + 0.9280952E-01 ( 2.525eV) + -0.6313352E-01 ( -1.718eV) + -0.8775397E-01 ( -2.388eV) + -0.1287478E+00 ( -3.503eV) + -0.1572213E+00 ( -4.278eV) + -0.1762576E+00 ( -4.796eV) + -0.1839104E+00 ( -5.004eV) + -0.1858243E+00 ( -5.057eV) + -0.2329105E+00 ( -6.338eV) + -0.2699782E+00 ( -7.347eV) + -0.3098311E+00 ( -8.431eV) + -0.3276740E+00 ( -8.917eV) + -0.4226571E+00 ( -11.501eV) + + Total PSPW energy : -0.2088391791E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.02141 0.00196 0.05086 ) + 2 Si ( 0.02141 -0.00196 -0.05086 ) + 3 Si ( 0.00110 -0.00041 -0.06134 ) + 4 Si ( -0.00110 0.00041 0.06134 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00427 0.00581 0.00102 ) + 7 Mg ( -0.00427 -0.00581 -0.00102 ) + 8 O ( -0.00430 -0.00869 -0.04561 ) + 9 O ( 0.00430 0.00869 0.04561 ) + 10 O ( -0.01842 0.03415 -0.00598 ) + 11 O ( 0.01842 -0.03415 0.00598 ) + 12 O ( -0.03923 -0.00542 -0.03615 ) + 13 O ( 0.03923 0.00542 0.03615 ) + 14 O ( 0.02688 -0.00464 -0.02618 ) + 15 O ( -0.02688 0.00464 0.02618 ) + 16 O ( 0.00742 -0.04128 -0.02533 ) + 17 O ( -0.00742 0.04128 0.02533 ) + 18 O ( -0.05921 -0.01153 0.01390 ) + 19 O ( 0.05921 0.01153 -0.01390 ) + 20 H ( 0.00285 -0.00336 -0.03228 ) + 21 H ( -0.00285 0.00336 0.03228 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.210618E+00 + |F|/nion = 0.100294E-01 + max|Fatom|= 0.619033E-01 ( 3.183eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06825 0.05804 -0.03110 ) + ( 0.08647 -0.00716 -0.04436 ) + ( -0.02079 -0.03460 0.09400 ) + =================================================== + |S| = 0.17016E+00 + pressure = 0.517E-01 au + = 0.152E+02 Mbar + = 0.152E+04 GPa + = 0.150E+08 atm + + + dE/da = 0.06448 + dE/db = -0.00741 + dE/dc = 0.09755 + dE/dalpha = 0.44492 + dE/dbeta = 0.18622 + dE/dgamma = -0.58073 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223593E+00 + main loop : 0.564058E+01 + epilogue : 0.382431E-01 + total : 0.590241E+01 + cputime/step: 0.141014E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339379E-01 0.848448E-02 + dot products : 0.399371E+00 0.998428E-01 + geodesic : 0.510473E-01 0.127618E-01 + ffm_dgemm : 0.153189E-01 0.382972E-02 + fmf_dgemm : 0.453057E-01 0.113264E-01 + m_diagonalize : 0.245190E-02 0.612974E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141230E-01 0.353074E-02 + local pseudopotentials : 0.452352E-02 0.113088E-02 + non-local pseudopotentials : 0.630889E+00 0.157722E+00 + hartree potentials : 0.681400E-03 0.170350E-03 + ion-ion interaction : 0.124299E+01 0.310748E+00 + structure factors : 0.329342E-01 0.823355E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.452790E-01 0.113198E-01 + queue fft : 0.188962E+00 0.472405E-01 + queue fft (serial) : 0.999899E-01 0.249975E-01 + queue fft (message passing): 0.725684E-01 0.181421E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 63 -208.83917907 -5.7D-04 0.61509 0.23351 0.00390 0.03013 5162.0 + + + Forcing step in negative mode 1 eval=-9.8D+00 grad= 8.3D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.94 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969252400638 48.00000000000000 3.0747599361546918E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.610 -0.104 0.784 > + a2=< -0.049 10.982 0.017 > + a3=< -1.334 -0.043 9.996 > + reciprocal: b1=< 0.936 0.004 0.125 > + b2=< 0.009 0.572 0.004 > + b3=< -0.073 -0.001 0.619 > + lattice: a= 6.657 b= 10.982 c= 10.084 + alpha= 90.119 beta= 90.833 gamma= 91.137 + omega= 737.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1697 waves 1697 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1697 waves 1697 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62653308 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088413433E+03 -0.40738E-03 0.72844E-01 + 20 -0.2088421434E+03 -0.76669E-05 0.27943E-04 + 30 -0.2088421598E+03 -0.17709E-06 0.43902E-06 + 40 -0.2088421601E+03 -0.35914E-08 0.74929E-08 + 50 -0.2088421601E+03 -0.80843E-09 0.80971E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088421601E+03 ( -0.99449E+01/ion) + total orbital energy: 0.2181629526E+02 ( 0.45451E+00/electron) + hartree energy : 0.4780414391E+02 ( 0.99592E+00/electron) + exc-corr energy : -0.5249706889E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1982530735E+03 ( -0.94406E+01/ion) + + kinetic (planewave) : 0.1480017985E+03 ( 0.30834E+01/electron) + V_local (planewave) : -0.1496794318E+03 ( -0.31183E+01/electron) + V_nl (planewave) : -0.4218528372E+01 ( -0.87886E-01/electron) + V_Coul (planewave) : 0.9560828782E+02 ( 0.19918E+01/electron) + V_xc. (planewave) : -0.6789583094E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8525943909E+00 + + orbital energies: + 0.6226118E+00 ( 16.942eV) + 0.6000244E+00 ( 16.328eV) + 0.5662351E+00 ( 15.408eV) + 0.5649071E+00 ( 15.372eV) + 0.5508369E+00 ( 14.989eV) + 0.5281990E+00 ( 14.373eV) + 0.5185200E+00 ( 14.110eV) + 0.5156165E+00 ( 14.031eV) + 0.4963432E+00 ( 13.506eV) + 0.4913294E+00 ( 13.370eV) + 0.4708320E+00 ( 12.812eV) + 0.4641943E+00 ( 12.631eV) + 0.4524613E+00 ( 12.312eV) + 0.4243814E+00 ( 11.548eV) + 0.4153508E+00 ( 11.302eV) + 0.4068617E+00 ( 11.071eV) + 0.3932752E+00 ( 10.702eV) + 0.3916965E+00 ( 10.659eV) + 0.3895921E+00 ( 10.601eV) + 0.3619265E+00 ( 9.849eV) + 0.3395190E+00 ( 9.239eV) + 0.3300978E+00 ( 8.982eV) + 0.3169999E+00 ( 8.626eV) + 0.3056158E+00 ( 8.316eV) + 0.2944212E+00 ( 8.012eV) + 0.2940109E+00 ( 8.001eV) + 0.2736160E+00 ( 7.446eV) + 0.2603454E+00 ( 7.084eV) + 0.2496408E+00 ( 6.793eV) + 0.2142717E+00 ( 5.831eV) + 0.2066434E+00 ( 5.623eV) + 0.1844727E+00 ( 5.020eV) + 0.1773995E+00 ( 4.827eV) + 0.1459582E+00 ( 3.972eV) + 0.1402687E+00 ( 3.817eV) + 0.9099617E-01 ( 2.476eV) + -0.5436019E-01 ( -1.479eV) + -0.8741949E-01 ( -2.379eV) + -0.1264518E+00 ( -3.441eV) + -0.1565715E+00 ( -4.261eV) + -0.1792481E+00 ( -4.878eV) + -0.1819163E+00 ( -4.950eV) + -0.1911296E+00 ( -5.201eV) + -0.2290938E+00 ( -6.234eV) + -0.2693966E+00 ( -7.331eV) + -0.3104634E+00 ( -8.448eV) + -0.3306874E+00 ( -8.999eV) + -0.4245866E+00 ( -11.554eV) + + Total PSPW energy : -0.2088421601E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305668E+01 + main loop : 0.166836E+02 + epilogue : 0.364940E-01 + total : 0.197768E+02 + cputime/step: 0.165184E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124041E+00 0.122812E-02 + dot products : 0.353747E+01 0.350245E-01 + geodesic : 0.317094E+01 0.313954E-01 + ffm_dgemm : 0.548921E+00 0.543486E-02 + fmf_dgemm : 0.232004E+01 0.229707E-01 + m_diagonalize : 0.514951E-01 0.509852E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.356005E+00 0.352480E-02 + local pseudopotentials : 0.596046E-03 0.590145E-05 + non-local pseudopotentials : 0.449516E+01 0.445066E-01 + hartree potentials : 0.162878E-01 0.161265E-03 + ion-ion interaction : 0.147629E+01 0.146167E-01 + structure factors : 0.131722E+00 0.130418E-02 + phase factors : 0.610352E-04 0.604308E-06 + masking and packing : 0.452913E+00 0.448429E-02 + queue fft : 0.470095E+01 0.465441E-01 + queue fft (serial) : 0.251297E+01 0.248809E-01 + queue fft (message passing): 0.177804E+01 0.176044E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:37 2011 <<< + Line search: + step= 0.94 grad=-3.6D-02 hess= 3.6D-02 energy= -208.842160 mode=downhill + new step= 0.51 predicted energy= -208.848526 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991991313068 48.00000000000000 8.0086869317597120E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.615 -0.099 0.747 > + a2=< -0.046 10.980 0.014 > + a3=< -1.340 -0.049 10.000 > + reciprocal: b1=< 0.936 0.004 0.125 > + b2=< 0.008 0.572 0.004 > + b3=< -0.070 -0.001 0.619 > + lattice: a= 6.658 b= 10.980 c= 10.089 + alpha= 90.175 beta= 91.186 gamma= 91.080 + omega= 737.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62659458 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088400647E+03 -0.87039E-04 0.14889E-01 + 20 -0.2088402331E+03 -0.16150E-05 0.58195E-05 + 30 -0.2088402365E+03 -0.37349E-07 0.95856E-07 + 40 -0.2088402366E+03 -0.73362E-09 0.16031E-08 + 50 -0.2088402366E+03 -0.50653E-09 0.23455E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088402366E+03 ( -0.99448E+01/ion) + total orbital energy: 0.2180774704E+02 ( 0.45433E+00/electron) + hartree energy : 0.4789456773E+02 ( 0.99780E+00/electron) + exc-corr energy : -0.5249703321E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1981518720E+03 ( -0.94358E+01/ion) + + kinetic (planewave) : 0.1480190685E+03 ( 0.30837E+01/electron) + V_local (planewave) : -0.1498880016E+03 ( -0.31227E+01/electron) + V_nl (planewave) : -0.4216966046E+01 ( -0.87853E-01/electron) + V_Coul (planewave) : 0.9578913546E+02 ( 0.19956E+01/electron) + V_xc. (planewave) : -0.6789548933E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8526693401E+00 + + orbital energies: + 0.6201404E+00 ( 16.875eV) + 0.6001899E+00 ( 16.332eV) + 0.5643174E+00 ( 15.356eV) + 0.5600392E+00 ( 15.240eV) + 0.5528206E+00 ( 15.043eV) + 0.5292301E+00 ( 14.401eV) + 0.5184894E+00 ( 14.109eV) + 0.5162787E+00 ( 14.049eV) + 0.4944771E+00 ( 13.456eV) + 0.4904504E+00 ( 13.346eV) + 0.4719355E+00 ( 12.842eV) + 0.4662700E+00 ( 12.688eV) + 0.4518758E+00 ( 12.296eV) + 0.4247148E+00 ( 11.557eV) + 0.4143000E+00 ( 11.274eV) + 0.4050190E+00 ( 11.021eV) + 0.3929279E+00 ( 10.692eV) + 0.3909692E+00 ( 10.639eV) + 0.3888821E+00 ( 10.582eV) + 0.3610559E+00 ( 9.825eV) + 0.3403083E+00 ( 9.260eV) + 0.3303796E+00 ( 8.990eV) + 0.3184820E+00 ( 8.666eV) + 0.3045246E+00 ( 8.287eV) + 0.2937513E+00 ( 7.993eV) + 0.2928944E+00 ( 7.970eV) + 0.2738899E+00 ( 7.453eV) + 0.2617375E+00 ( 7.122eV) + 0.2508215E+00 ( 6.825eV) + 0.2144513E+00 ( 5.836eV) + 0.2080913E+00 ( 5.662eV) + 0.1855726E+00 ( 5.050eV) + 0.1778019E+00 ( 4.838eV) + 0.1471978E+00 ( 4.005eV) + 0.1410424E+00 ( 3.838eV) + 0.9187859E-01 ( 2.500eV) + -0.5838217E-01 ( -1.589eV) + -0.8763339E-01 ( -2.385eV) + -0.1273903E+00 ( -3.466eV) + -0.1572393E+00 ( -4.279eV) + -0.1776447E+00 ( -4.834eV) + -0.1828089E+00 ( -4.975eV) + -0.1888208E+00 ( -5.138eV) + -0.2305499E+00 ( -6.274eV) + -0.2696079E+00 ( -7.336eV) + -0.3102222E+00 ( -8.442eV) + -0.3293465E+00 ( -8.962eV) + -0.4236888E+00 ( -11.529eV) + + Total PSPW energy : -0.2088402366E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305828E+01 + main loop : 0.151693E+02 + epilogue : 0.367889E-01 + total : 0.182644E+02 + cputime/step: 0.159677E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116946E+00 0.123101E-02 + dot products : 0.304293E+01 0.320309E-01 + geodesic : 0.278392E+01 0.293044E-01 + ffm_dgemm : 0.511162E+00 0.538065E-02 + fmf_dgemm : 0.217090E+01 0.228516E-01 + m_diagonalize : 0.478570E-01 0.503758E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334646E+00 0.352259E-02 + local pseudopotentials : 0.589132E-03 0.620139E-05 + non-local pseudopotentials : 0.398534E+01 0.419509E-01 + hartree potentials : 0.144341E-01 0.151938E-03 + ion-ion interaction : 0.147532E+01 0.155297E-01 + structure factors : 0.121761E+00 0.128170E-02 + phase factors : 0.641346E-04 0.675101E-06 + masking and packing : 0.441700E+00 0.464947E-02 + queue fft : 0.436706E+01 0.459690E-01 + queue fft (serial) : 0.236026E+01 0.248448E-01 + queue fft (message passing): 0.163838E+01 0.172461E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:55 2011 <<< +warning: line search expected E= -208.848526 found E= -208.840237 Backtracking to alpha= 0.94 + + -------- + Step 64 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.09337500 5.27972899 3.16340394 + 2 Si 14.0000 4.13354076 5.55555091 7.63375299 + 3 Si 14.0000 1.24636776 9.67421744 4.48597763 + 4 Si 14.0000 3.98054799 1.16106246 6.31117930 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.78624006 7.75699562 8.98044479 + 7 Mg 12.0000 4.44067570 3.07828427 1.81671214 + 8 O 8.0000 0.97811535 8.29015461 1.91584786 + 9 O 8.0000 4.24880041 2.54512529 8.88130907 + 10 O 8.0000 3.68505716 6.67837389 4.28924004 + 11 O 8.0000 1.54185859 4.15690600 6.50791689 + 12 O 8.0000 1.73818389 4.46092434 0.36788532 + 13 O 8.0000 3.48873187 6.37435555 10.42927160 + 14 O 8.0000 1.55492047 1.41946391 2.78741424 + 15 O 8.0000 3.67199528 9.41581598 8.00974268 + 16 O 8.0000 4.42991019 10.51136847 3.85219597 + 17 O 8.0000 0.79700557 0.32391142 6.94496095 + 18 O 8.0000 0.03056814 7.26105522 5.78159522 + 19 O 8.0000 5.19634762 3.57422467 5.01556171 + 20 H 1.0000 4.69069327 8.10552651 3.92389849 + 21 H 1.0000 0.53622249 2.72975338 6.87325844 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.610 -0.104 0.784 > + a2=< -0.049 10.982 0.017 > + a3=< -1.334 -0.043 9.996 > + a= 6.657 b= 10.982 c= 10.084 + alpha= 90.119 beta= 90.833 gamma= 91.137 + omega= 737.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.936 0.004 0.125 > + b2=< 0.009 0.572 0.004 > + b3=< -0.073 -0.001 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987044204461 47.99999999999999 1.2955795538971415E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.610 -0.104 0.784 > + a2=< -0.049 10.982 0.017 > + a3=< -1.334 -0.043 9.996 > + reciprocal: b1=< 0.936 0.004 0.125 > + b2=< 0.009 0.572 0.004 > + b3=< -0.073 -0.001 0.619 > + lattice: a= 6.657 b= 10.982 c= 10.084 + alpha= 90.119 beta= 90.833 gamma= 91.137 + omega= 737.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1697 waves 1697 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1697 waves 1697 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62653308 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088419903E+03 -0.85837E-04 0.14890E-01 + 20 -0.2088421566E+03 -0.15838E-05 0.57609E-05 + 30 -0.2088421600E+03 -0.36874E-07 0.90859E-07 + 40 -0.2088421601E+03 -0.76957E-09 0.15357E-08 + 50 -0.2088421601E+03 -0.53124E-09 0.23804E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088421601E+03 ( -0.99449E+01/ion) + total orbital energy: 0.2181629684E+02 ( 0.45451E+00/electron) + hartree energy : 0.4780414567E+02 ( 0.99592E+00/electron) + exc-corr energy : -0.5249706949E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1982530735E+03 ( -0.94406E+01/ion) + + kinetic (planewave) : 0.1480018049E+03 ( 0.30834E+01/electron) + V_local (planewave) : -0.1496794373E+03 ( -0.31183E+01/electron) + V_nl (planewave) : -0.4218530388E+01 ( -0.87886E-01/electron) + V_Coul (planewave) : 0.9560829133E+02 ( 0.19918E+01/electron) + V_xc. (planewave) : -0.6789583172E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8525943866E+00 + + orbital energies: + 0.6226119E+00 ( 16.942eV) + 0.6000244E+00 ( 16.328eV) + 0.5662351E+00 ( 15.408eV) + 0.5649072E+00 ( 15.372eV) + 0.5508369E+00 ( 14.989eV) + 0.5281991E+00 ( 14.373eV) + 0.5185199E+00 ( 14.110eV) + 0.5156165E+00 ( 14.031eV) + 0.4963432E+00 ( 13.506eV) + 0.4913294E+00 ( 13.370eV) + 0.4708320E+00 ( 12.812eV) + 0.4641943E+00 ( 12.631eV) + 0.4524614E+00 ( 12.312eV) + 0.4243814E+00 ( 11.548eV) + 0.4153508E+00 ( 11.302eV) + 0.4068617E+00 ( 11.071eV) + 0.3932753E+00 ( 10.702eV) + 0.3916966E+00 ( 10.659eV) + 0.3895922E+00 ( 10.601eV) + 0.3619265E+00 ( 9.849eV) + 0.3395191E+00 ( 9.239eV) + 0.3300978E+00 ( 8.982eV) + 0.3170000E+00 ( 8.626eV) + 0.3056159E+00 ( 8.316eV) + 0.2944212E+00 ( 8.012eV) + 0.2940109E+00 ( 8.001eV) + 0.2736159E+00 ( 7.446eV) + 0.2603455E+00 ( 7.084eV) + 0.2496408E+00 ( 6.793eV) + 0.2142716E+00 ( 5.831eV) + 0.2066434E+00 ( 5.623eV) + 0.1844727E+00 ( 5.020eV) + 0.1773995E+00 ( 4.827eV) + 0.1459583E+00 ( 3.972eV) + 0.1402687E+00 ( 3.817eV) + 0.9099613E-01 ( 2.476eV) + -0.5436017E-01 ( -1.479eV) + -0.8741954E-01 ( -2.379eV) + -0.1264518E+00 ( -3.441eV) + -0.1565713E+00 ( -4.261eV) + -0.1792481E+00 ( -4.878eV) + -0.1819162E+00 ( -4.950eV) + -0.1911297E+00 ( -5.201eV) + -0.2290937E+00 ( -6.234eV) + -0.2693966E+00 ( -7.331eV) + -0.3104635E+00 ( -8.448eV) + -0.3306874E+00 ( -8.999eV) + -0.4245867E+00 ( -11.554eV) + + Total PSPW energy : -0.2088421601E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.01149 0.00302 0.01936 ) + 2 Si ( 0.01149 -0.00302 -0.01936 ) + 3 Si ( 0.00504 0.01838 -0.03671 ) + 4 Si ( -0.00504 -0.01838 0.03671 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00215 -0.01159 -0.00560 ) + 7 Mg ( -0.00215 0.01159 0.00560 ) + 8 O ( 0.00162 -0.01585 -0.04791 ) + 9 O ( -0.00162 0.01585 0.04791 ) + 10 O ( -0.02407 0.02479 0.02877 ) + 11 O ( 0.02407 -0.02479 -0.02877 ) + 12 O ( -0.03429 -0.01512 -0.01076 ) + 13 O ( 0.03429 0.01512 0.01076 ) + 14 O ( 0.02397 -0.00325 -0.00978 ) + 15 O ( -0.02397 0.00325 0.00978 ) + 16 O ( 0.01619 -0.01593 -0.01880 ) + 17 O ( -0.01619 0.01593 0.01880 ) + 18 O ( -0.02924 0.03448 0.01064 ) + 19 O ( 0.02924 -0.03448 -0.01064 ) + 20 H ( 0.00775 -0.00178 -0.03248 ) + 21 H ( -0.00775 0.00178 0.03248 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.163178E+00 + |F|/nion = 0.777040E-02 + max|Fatom|= 0.504917E-01 ( 2.596eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06652 0.05768 -0.02252 ) + ( 0.08684 0.00015 -0.04009 ) + ( -0.00566 -0.02994 0.10194 ) + =================================================== + |S| = 0.16949E+00 + pressure = 0.562E-01 au + = 0.165E+02 Mbar + = 0.165E+04 GPa + = 0.163E+08 atm + + + dE/da = 0.06403 + dE/db = -0.00015 + dE/dc = 0.10419 + dE/dalpha = 0.40124 + dE/dbeta = 0.09080 + dE/dgamma = -0.58446 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305681E+01 + main loop : 0.199698E+02 + epilogue : 0.387080E-01 + total : 0.230653E+02 + cputime/step: 0.214729E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.141303E+00 0.151938E-02 + dot products : 0.338226E+01 0.363684E-01 + geodesic : 0.276526E+01 0.297340E-01 + ffm_dgemm : 0.506902E+00 0.545056E-02 + fmf_dgemm : 0.213414E+01 0.229478E-01 + m_diagonalize : 0.480297E-01 0.516448E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328188E+00 0.352890E-02 + local pseudopotentials : 0.459242E-02 0.493808E-04 + non-local pseudopotentials : 0.449084E+01 0.482886E-01 + hartree potentials : 0.150318E-01 0.161632E-03 + ion-ion interaction : 0.242244E+01 0.260478E-01 + structure factors : 0.142068E+00 0.152761E-02 + phase factors : 0.631809E-04 0.679365E-06 + masking and packing : 0.434211E+00 0.466893E-02 + queue fft : 0.433907E+01 0.466567E-01 + queue fft (serial) : 0.232125E+01 0.249597E-01 + queue fft (message passing): 0.164021E+01 0.176367E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 64 -208.84216012 -3.0D-03 0.48040 0.18597 0.01080 0.08324 5223.1 + + + Taking step in negative mode 1 eval=-9.9D+00 grad= 9.8D-02 step=-9.9D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979969898259 47.99999999999999 2.0030101740786677E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.599 -0.115 0.808 > + a2=< -0.056 10.982 0.024 > + a3=< -1.326 -0.030 9.986 > + reciprocal: b1=< 0.937 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.076 -0.002 0.619 > + lattice: a= 6.649 b= 10.982 c= 10.073 + alpha= 90.008 beta= 90.575 gamma= 91.268 + omega= 735.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62604867 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088457377E+03 -0.16974E-03 0.32421E-01 + 20 -0.2088460559E+03 -0.27693E-05 0.10115E-04 + 30 -0.2088460616E+03 -0.57416E-07 0.12425E-06 + 40 -0.2088460617E+03 -0.11363E-08 0.20994E-08 + 50 -0.2088460617E+03 -0.80010E-09 0.32764E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088460617E+03 ( -0.99451E+01/ion) + total orbital energy: 0.2195923667E+02 ( 0.45748E+00/electron) + hartree energy : 0.4756418251E+02 ( 0.99092E+00/electron) + exc-corr energy : -0.5251057766E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1986439634E+03 ( -0.94592E+01/ion) + + kinetic (planewave) : 0.1480524397E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1490759460E+03 ( -0.31057E+01/electron) + V_nl (planewave) : -0.4232196848E+01 ( -0.88171E-01/electron) + V_Coul (planewave) : 0.9512836503E+02 ( 0.19818E+01/electron) + V_xc. (planewave) : -0.6791342520E+02 ( -0.14149E+01/electron) + Virial Coefficient : -0.8516793326E+00 + + orbital energies: + 0.6246331E+00 ( 16.997eV) + 0.6025865E+00 ( 16.397eV) + 0.5726773E+00 ( 15.583eV) + 0.5715663E+00 ( 15.553eV) + 0.5503237E+00 ( 14.975eV) + 0.5289358E+00 ( 14.393eV) + 0.5198537E+00 ( 14.146eV) + 0.5175557E+00 ( 14.084eV) + 0.4992896E+00 ( 13.586eV) + 0.4938007E+00 ( 13.437eV) + 0.4713342E+00 ( 12.826eV) + 0.4636041E+00 ( 12.615eV) + 0.4531411E+00 ( 12.331eV) + 0.4247665E+00 ( 11.559eV) + 0.4185877E+00 ( 11.390eV) + 0.4090889E+00 ( 11.132eV) + 0.3948968E+00 ( 10.746eV) + 0.3930608E+00 ( 10.696eV) + 0.3903017E+00 ( 10.621eV) + 0.3638107E+00 ( 9.900eV) + 0.3403096E+00 ( 9.260eV) + 0.3308493E+00 ( 9.003eV) + 0.3146511E+00 ( 8.562eV) + 0.3066270E+00 ( 8.344eV) + 0.2971181E+00 ( 8.085eV) + 0.2967993E+00 ( 8.076eV) + 0.2749429E+00 ( 7.482eV) + 0.2599419E+00 ( 7.073eV) + 0.2497273E+00 ( 6.795eV) + 0.2146268E+00 ( 5.840eV) + 0.2063158E+00 ( 5.614eV) + 0.1837907E+00 ( 5.001eV) + 0.1787404E+00 ( 4.864eV) + 0.1483085E+00 ( 4.036eV) + 0.1415823E+00 ( 3.853eV) + 0.9291985E-01 ( 2.528eV) + -0.4885941E-01 ( -1.330eV) + -0.8496355E-01 ( -2.312eV) + -0.1242246E+00 ( -3.380eV) + -0.1537532E+00 ( -4.184eV) + -0.1789234E+00 ( -4.869eV) + -0.1793961E+00 ( -4.882eV) + -0.1919349E+00 ( -5.223eV) + -0.2280088E+00 ( -6.204eV) + -0.2685313E+00 ( -7.307eV) + -0.3088598E+00 ( -8.405eV) + -0.3305294E+00 ( -8.994eV) + -0.4234628E+00 ( -11.523eV) + + Total PSPW energy : -0.2088460617E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305787E+01 + main loop : 0.157844E+02 + epilogue : 0.384438E-01 + total : 0.188807E+02 + cputime/step: 0.167919E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116420E+00 0.123851E-02 + dot products : 0.329483E+01 0.350514E-01 + geodesic : 0.288092E+01 0.306480E-01 + ffm_dgemm : 0.512939E+00 0.545680E-02 + fmf_dgemm : 0.218065E+01 0.231984E-01 + m_diagonalize : 0.486195E-01 0.517229E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331183E+00 0.352322E-02 + local pseudopotentials : 0.597000E-03 0.635107E-05 + non-local pseudopotentials : 0.428236E+01 0.455570E-01 + hartree potentials : 0.151715E-01 0.161399E-03 + ion-ion interaction : 0.147472E+01 0.156885E-01 + structure factors : 0.126867E+00 0.134964E-02 + phase factors : 0.619888E-04 0.659456E-06 + masking and packing : 0.429795E+00 0.457229E-02 + queue fft : 0.441624E+01 0.469812E-01 + queue fft (serial) : 0.234227E+01 0.249177E-01 + queue fft (message passing): 0.168615E+01 0.179377E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:37 2011 <<< + Line search: + step= 1.00 grad=-1.6D-02 hess= 1.2D-02 energy= -208.846062 mode=downhill + new step= 0.67 predicted energy= -208.847385 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.603 -0.112 0.800 > + a2=< -0.054 10.982 0.022 > + a3=< -1.329 -0.034 9.989 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.652 b= 10.982 c= 10.077 + alpha= 90.045 beta= 90.662 gamma= 91.225 + omega= 735.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62620907 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088556093E+03 -0.20979E-04 0.36393E-02 + 20 -0.2088556481E+03 -0.33288E-06 0.12545E-05 + 30 -0.2088556487E+03 -0.69890E-08 0.15357E-07 + 40 -0.2088556488E+03 -0.91451E-09 0.18179E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088556488E+03 ( -0.99455E+01/ion) + total orbital energy: 0.2191021263E+02 ( 0.45646E+00/electron) + hartree energy : 0.4765340025E+02 ( 0.99278E+00/electron) + exc-corr energy : -0.5250819418E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1985146572E+03 ( -0.94531E+01/ion) + + kinetic (planewave) : 0.1480650914E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1493042068E+03 ( -0.31105E+01/electron) + V_nl (planewave) : -0.4247082190E+01 ( -0.88481E-01/electron) + V_Coul (planewave) : 0.9530680049E+02 ( 0.19856E+01/electron) + V_xc. (planewave) : -0.6791039024E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8520231040E+00 + + orbital energies: + 0.6239007E+00 ( 16.977eV) + 0.6016140E+00 ( 16.371eV) + 0.5701176E+00 ( 15.514eV) + 0.5698043E+00 ( 15.505eV) + 0.5503485E+00 ( 14.976eV) + 0.5286213E+00 ( 14.385eV) + 0.5193245E+00 ( 14.132eV) + 0.5168407E+00 ( 14.064eV) + 0.4982658E+00 ( 13.559eV) + 0.4927694E+00 ( 13.409eV) + 0.4710729E+00 ( 12.819eV) + 0.4638072E+00 ( 12.621eV) + 0.4528994E+00 ( 12.324eV) + 0.4245473E+00 ( 11.553eV) + 0.4174084E+00 ( 11.358eV) + 0.4082579E+00 ( 11.109eV) + 0.3942868E+00 ( 10.729eV) + 0.3926040E+00 ( 10.683eV) + 0.3900602E+00 ( 10.614eV) + 0.3631300E+00 ( 9.881eV) + 0.3400165E+00 ( 9.252eV) + 0.3306260E+00 ( 8.997eV) + 0.3154906E+00 ( 8.585eV) + 0.3062521E+00 ( 8.334eV) + 0.2960935E+00 ( 8.057eV) + 0.2958973E+00 ( 8.052eV) + 0.2744449E+00 ( 7.468eV) + 0.2600434E+00 ( 7.076eV) + 0.2497282E+00 ( 6.796eV) + 0.2144937E+00 ( 5.837eV) + 0.2064045E+00 ( 5.617eV) + 0.1839535E+00 ( 5.006eV) + 0.1781868E+00 ( 4.849eV) + 0.1475053E+00 ( 4.014eV) + 0.1411801E+00 ( 3.842eV) + 0.9216779E-01 ( 2.508eV) + -0.5058332E-01 ( -1.376eV) + -0.8567783E-01 ( -2.331eV) + -0.1248605E+00 ( -3.398eV) + -0.1546155E+00 ( -4.207eV) + -0.1790102E+00 ( -4.871eV) + -0.1801746E+00 ( -4.903eV) + -0.1915587E+00 ( -5.213eV) + -0.2281950E+00 ( -6.210eV) + -0.2687549E+00 ( -7.313eV) + -0.3093256E+00 ( -8.417eV) + -0.3305229E+00 ( -8.994eV) + -0.4237797E+00 ( -11.532eV) + + Total PSPW energy : -0.2088556488E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304914E+01 + main loop : 0.135068E+02 + epilogue : 0.373170E-01 + total : 0.165932E+02 + cputime/step: 0.168835E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.980370E-01 0.122546E-02 + dot products : 0.289593E+01 0.361991E-01 + geodesic : 0.254060E+01 0.317575E-01 + ffm_dgemm : 0.441189E+00 0.551486E-02 + fmf_dgemm : 0.190717E+01 0.238397E-01 + m_diagonalize : 0.412621E-01 0.515777E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282066E+00 0.352583E-02 + local pseudopotentials : 0.583887E-03 0.729859E-05 + non-local pseudopotentials : 0.372624E+01 0.465780E-01 + hartree potentials : 0.128393E-01 0.160491E-03 + ion-ion interaction : 0.117999E+01 0.147498E-01 + structure factors : 0.105741E+00 0.132177E-02 + phase factors : 0.648499E-04 0.810623E-06 + masking and packing : 0.377653E+00 0.472066E-02 + queue fft : 0.376524E+01 0.470654E-01 + queue fft (serial) : 0.200072E+01 0.250089E-01 + queue fft (message passing): 0.143959E+01 0.179949E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:35:54 2011 <<< + + -------- + Step 65 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.08060499 5.27901484 3.17561914 + 2 Si 14.0000 4.13995877 5.55702484 7.63548391 + 3 Si 14.0000 1.23382029 9.67611019 4.48869946 + 4 Si 14.0000 3.98674348 1.15992949 6.32240359 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79486119 7.77866655 8.98812029 + 7 Mg 12.0000 4.42570258 3.05737313 1.82298277 + 8 O 8.0000 0.99002210 8.29047180 1.92367378 + 9 O 8.0000 4.23054166 2.54556788 8.88742927 + 10 O 8.0000 3.67557051 6.67418805 4.28170882 + 11 O 8.0000 1.54499326 4.16185163 6.52939423 + 12 O 8.0000 1.71422990 4.45631434 0.36362411 + 13 O 8.0000 3.50633387 6.37972534 10.44747894 + 14 O 8.0000 1.57373426 1.42194495 2.79135958 + 15 O 8.0000 3.64682951 9.41409473 8.01974348 + 16 O 8.0000 4.42300943 10.50095784 3.86285782 + 17 O 8.0000 0.79755433 0.33508184 6.94824523 + 18 O 8.0000 0.01054009 7.26355078 5.78526621 + 19 O 8.0000 5.21002368 3.57248891 5.02583685 + 20 H 1.0000 4.68740336 8.08067434 3.87208221 + 21 H 1.0000 0.53316040 2.75536534 6.93902085 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.603 -0.112 0.800 > + a2=< -0.054 10.982 0.022 > + a3=< -1.329 -0.034 9.989 > + a= 6.652 b= 10.982 c= 10.077 + alpha= 90.045 beta= 90.662 gamma= 91.225 + omega= 735.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:35:54 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.603 -0.112 0.800 > + a2=< -0.054 10.982 0.022 > + a3=< -1.329 -0.034 9.989 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.652 b= 10.982 c= 10.077 + alpha= 90.045 beta= 90.662 gamma= 91.225 + omega= 735.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62620907 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:35:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088556488E+03 -0.36648E-09 0.30793E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:35:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088556488E+03 ( -0.99455E+01/ion) + total orbital energy: 0.2191021289E+02 ( 0.45646E+00/electron) + hartree energy : 0.4765340050E+02 ( 0.99278E+00/electron) + exc-corr energy : -0.5250819419E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1985146572E+03 ( -0.94531E+01/ion) + + kinetic (planewave) : 0.1480650914E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1493042073E+03 ( -0.31105E+01/electron) + V_nl (planewave) : -0.4247081995E+01 ( -0.88481E-01/electron) + V_Coul (planewave) : 0.9530680100E+02 ( 0.19856E+01/electron) + V_xc. (planewave) : -0.6791039023E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8520231022E+00 + + orbital energies: + 0.6239007E+00 ( 16.977eV) + 0.6016140E+00 ( 16.371eV) + 0.5701176E+00 ( 15.514eV) + 0.5698043E+00 ( 15.505eV) + 0.5503485E+00 ( 14.976eV) + 0.5286213E+00 ( 14.385eV) + 0.5193245E+00 ( 14.132eV) + 0.5168407E+00 ( 14.064eV) + 0.4982658E+00 ( 13.559eV) + 0.4927694E+00 ( 13.409eV) + 0.4710729E+00 ( 12.819eV) + 0.4638072E+00 ( 12.621eV) + 0.4528994E+00 ( 12.324eV) + 0.4245472E+00 ( 11.553eV) + 0.4174084E+00 ( 11.358eV) + 0.4082578E+00 ( 11.109eV) + 0.3942868E+00 ( 10.729eV) + 0.3926040E+00 ( 10.683eV) + 0.3900602E+00 ( 10.614eV) + 0.3631301E+00 ( 9.881eV) + 0.3400165E+00 ( 9.252eV) + 0.3306260E+00 ( 8.997eV) + 0.3154906E+00 ( 8.585eV) + 0.3062521E+00 ( 8.334eV) + 0.2960935E+00 ( 8.057eV) + 0.2958973E+00 ( 8.052eV) + 0.2744449E+00 ( 7.468eV) + 0.2600434E+00 ( 7.076eV) + 0.2497283E+00 ( 6.796eV) + 0.2144936E+00 ( 5.837eV) + 0.2064045E+00 ( 5.617eV) + 0.1839535E+00 ( 5.006eV) + 0.1781868E+00 ( 4.849eV) + 0.1475053E+00 ( 4.014eV) + 0.1411801E+00 ( 3.842eV) + 0.9216780E-01 ( 2.508eV) + -0.5058330E-01 ( -1.376eV) + -0.8567783E-01 ( -2.331eV) + -0.1248605E+00 ( -3.398eV) + -0.1546155E+00 ( -4.207eV) + -0.1790102E+00 ( -4.871eV) + -0.1801746E+00 ( -4.903eV) + -0.1915587E+00 ( -5.213eV) + -0.2281950E+00 ( -6.210eV) + -0.2687549E+00 ( -7.313eV) + -0.3093256E+00 ( -8.417eV) + -0.3305229E+00 ( -8.994eV) + -0.4237797E+00 ( -11.532eV) + + Total PSPW energy : -0.2088556488E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00360 0.00326 0.00960 ) + 2 Si ( 0.00360 -0.00326 -0.00960 ) + 3 Si ( 0.00524 0.02125 -0.03040 ) + 4 Si ( -0.00524 -0.02125 0.03040 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00191 -0.01956 -0.00829 ) + 7 Mg ( -0.00191 0.01956 0.00829 ) + 8 O ( -0.00286 -0.02143 -0.04951 ) + 9 O ( 0.00286 0.02143 0.04951 ) + 10 O ( -0.02287 0.02584 0.03888 ) + 11 O ( 0.02287 -0.02584 -0.03888 ) + 12 O ( -0.02761 -0.01499 -0.00766 ) + 13 O ( 0.02761 0.01499 0.00766 ) + 14 O ( 0.02560 -0.01305 -0.01006 ) + 15 O ( -0.02560 0.01305 0.01006 ) + 16 O ( 0.01858 -0.01166 -0.01322 ) + 17 O ( -0.01858 0.01166 0.01322 ) + 18 O ( -0.01429 0.03360 0.00740 ) + 19 O ( 0.01429 -0.03360 -0.00740 ) + 20 H ( 0.00875 -0.00073 -0.03183 ) + 21 H ( -0.00875 0.00073 0.03183 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.159379E+00 + |F|/nion = 0.758948E-02 + max|Fatom|= 0.540221E-01 ( 2.778eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06040 0.05672 -0.01887 ) + ( 0.08575 0.00008 -0.03810 ) + ( -0.00091 -0.02810 0.10119 ) + =================================================== + |S| = 0.16449E+00 + pressure = 0.539E-01 au + = 0.159E+02 Mbar + = 0.159E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.05841 + dE/db = -0.00026 + dE/dc = 0.10292 + dE/dalpha = 0.38135 + dE/dbeta = 0.05581 + dE/dgamma = -0.57681 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224521E+00 + main loop : 0.562592E+01 + epilogue : 0.370460E-01 + total : 0.588748E+01 + cputime/step: 0.140648E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334761E-01 0.836903E-02 + dot products : 0.400559E+00 0.100140E+00 + geodesic : 0.475931E-01 0.118983E-01 + ffm_dgemm : 0.140111E-01 0.350279E-02 + fmf_dgemm : 0.439563E-01 0.109891E-01 + m_diagonalize : 0.238895E-02 0.597239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141380E-01 0.353450E-02 + local pseudopotentials : 0.443602E-02 0.110900E-02 + non-local pseudopotentials : 0.638000E+00 0.159500E+00 + hartree potentials : 0.633478E-03 0.158370E-03 + ion-ion interaction : 0.123827E+01 0.309566E+00 + structure factors : 0.329812E-01 0.824529E-02 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.449719E-01 0.112430E-01 + queue fft : 0.186312E+00 0.465779E-01 + queue fft (serial) : 0.998247E-01 0.249562E-01 + queue fft (message passing): 0.705943E-01 0.176486E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:36:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 65 -208.85564876 -1.3D-02 0.48998 0.18605 0.00323 0.01608 5264.5 + + + Forcing step in negative mode 1 eval=-1.1D+01 grad= 9.2D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:36:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971097504700 48.00000000000001 2.8902495299831799E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.591 -0.125 0.805 > + a2=< -0.061 10.982 0.029 > + a3=< -1.321 -0.021 9.979 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.641 b= 10.982 c= 10.066 + alpha= 89.927 beta= 90.574 gamma= 91.375 + omega= 734.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1691 waves 1691 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62548417 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:36:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088438172E+03 -0.31651E-03 0.65896E-01 + 20 -0.2088443996E+03 -0.49511E-05 0.18363E-04 + 30 -0.2088444092E+03 -0.95119E-07 0.18188E-06 + 40 -0.2088444094E+03 -0.19754E-08 0.36552E-08 + 50 -0.2088444094E+03 -0.73570E-09 0.32941E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:36:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088444094E+03 ( -0.99450E+01/ion) + total orbital energy: 0.2213744593E+02 ( 0.46120E+00/electron) + hartree energy : 0.4731213403E+02 ( 0.98567E+00/electron) + exc-corr energy : -0.5251820789E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.1990744627E+03 ( -0.94797E+01/ion) + + kinetic (planewave) : 0.1480790812E+03 ( 0.30850E+01/electron) + V_local (planewave) : -0.1484033833E+03 ( -0.30917E+01/electron) + V_nl (planewave) : -0.4239570764E+01 ( -0.88324E-01/electron) + V_Coul (planewave) : 0.9462426807E+02 ( 0.19713E+01/electron) + V_xc. (planewave) : -0.6792294927E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8505025440E+00 + + orbital energies: + 0.6255047E+00 ( 17.021eV) + 0.6055166E+00 ( 16.477eV) + 0.5795442E+00 ( 15.770eV) + 0.5770626E+00 ( 15.703eV) + 0.5512594E+00 ( 15.001eV) + 0.5303758E+00 ( 14.432eV) + 0.5221626E+00 ( 14.209eV) + 0.5201505E+00 ( 14.154eV) + 0.5022507E+00 ( 13.667eV) + 0.4967764E+00 ( 13.518eV) + 0.4735701E+00 ( 12.887eV) + 0.4640790E+00 ( 12.628eV) + 0.4526764E+00 ( 12.318eV) + 0.4252328E+00 ( 11.571eV) + 0.4227248E+00 ( 11.503eV) + 0.4100671E+00 ( 11.159eV) + 0.3967974E+00 ( 10.797eV) + 0.3929892E+00 ( 10.694eV) + 0.3897724E+00 ( 10.606eV) + 0.3648478E+00 ( 9.928eV) + 0.3418026E+00 ( 9.301eV) + 0.3315553E+00 ( 9.022eV) + 0.3120643E+00 ( 8.492eV) + 0.3063565E+00 ( 8.336eV) + 0.3010514E+00 ( 8.192eV) + 0.2995070E+00 ( 8.150eV) + 0.2765747E+00 ( 7.526eV) + 0.2597749E+00 ( 7.069eV) + 0.2508292E+00 ( 6.825eV) + 0.2140391E+00 ( 5.824eV) + 0.2068257E+00 ( 5.628eV) + 0.1838358E+00 ( 5.002eV) + 0.1805096E+00 ( 4.912eV) + 0.1533955E+00 ( 4.174eV) + 0.1459837E+00 ( 3.972eV) + 0.9708699E-01 ( 2.642eV) + -0.4518332E-01 ( -1.230eV) + -0.8237785E-01 ( -2.242eV) + -0.1214483E+00 ( -3.305eV) + -0.1503045E+00 ( -4.090eV) + -0.1756105E+00 ( -4.779eV) + -0.1768308E+00 ( -4.812eV) + -0.1918806E+00 ( -5.221eV) + -0.2290290E+00 ( -6.232eV) + -0.2670291E+00 ( -7.266eV) + -0.3068716E+00 ( -8.350eV) + -0.3287922E+00 ( -8.947eV) + -0.4204720E+00 ( -11.442eV) + + Total PSPW energy : -0.2088444094E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306367E+01 + main loop : 0.170339E+02 + epilogue : 0.388200E-01 + total : 0.201364E+02 + cputime/step: 0.177436E+00 ( 96 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120435E+00 0.125453E-02 + dot products : 0.394691E+01 0.411136E-01 + geodesic : 0.311594E+01 0.324577E-01 + ffm_dgemm : 0.552496E+00 0.575517E-02 + fmf_dgemm : 0.229811E+01 0.239386E-01 + m_diagonalize : 0.502093E-01 0.523013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338654E+00 0.352765E-02 + local pseudopotentials : 0.610113E-03 0.635535E-05 + non-local pseudopotentials : 0.491174E+01 0.511639E-01 + hartree potentials : 0.157444E-01 0.164005E-03 + ion-ion interaction : 0.147476E+01 0.153621E-01 + structure factors : 0.132475E+00 0.137995E-02 + phase factors : 0.672340E-04 0.700355E-06 + masking and packing : 0.461346E+00 0.480568E-02 + queue fft : 0.462809E+01 0.482093E-01 + queue fft (serial) : 0.240321E+01 0.250335E-01 + queue fft (message passing): 0.181625E+01 0.189193E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:36:20 2011 <<< + Line search: + step= 1.00 grad=-2.0D-02 hess= 3.1D-02 energy= -208.844409 mode=bracket + new step= 0.32 predicted energy= -208.858893 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:36:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.599 -0.116 0.802 > + a2=< -0.056 10.982 0.024 > + a3=< -1.326 -0.030 9.986 > + reciprocal: b1=< 0.937 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.649 b= 10.982 c= 10.074 + alpha= 90.007 beta= 90.633 gamma= 91.273 + omega= 735.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1694 waves 1694 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62597580 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:36:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088495531E+03 -0.15654E-03 0.30204E-01 + 20 -0.2088498407E+03 -0.24322E-05 0.89899E-05 + 30 -0.2088498454E+03 -0.46703E-07 0.93646E-07 + 40 -0.2088498455E+03 -0.80011E-09 0.17152E-08 + 50 -0.2088498455E+03 -0.65505E-09 0.24931E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:36:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088498455E+03 ( -0.99452E+01/ion) + total orbital energy: 0.2198174873E+02 ( 0.45795E+00/electron) + hartree energy : 0.4753810519E+02 ( 0.99038E+00/electron) + exc-corr energy : -0.5251079014E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1986963428E+03 ( -0.94617E+01/ion) + + kinetic (planewave) : 0.1480591066E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1490004499E+03 ( -0.31042E+01/electron) + V_nl (planewave) : -0.4239474402E+01 ( -0.88322E-01/electron) + V_Coul (planewave) : 0.9507621038E+02 ( 0.19808E+01/electron) + V_xc. (planewave) : -0.6791364387E+02 ( -0.14149E+01/electron) + Virial Coefficient : -0.8515339634E+00 + + orbital energies: + 0.6243260E+00 ( 16.989eV) + 0.6029679E+00 ( 16.408eV) + 0.5731472E+00 ( 15.596eV) + 0.5720635E+00 ( 15.567eV) + 0.5507848E+00 ( 14.988eV) + 0.5291245E+00 ( 14.398eV) + 0.5202853E+00 ( 14.158eV) + 0.5179323E+00 ( 14.094eV) + 0.4996097E+00 ( 13.595eV) + 0.4940185E+00 ( 13.443eV) + 0.4719432E+00 ( 12.842eV) + 0.4637308E+00 ( 12.619eV) + 0.4528057E+00 ( 12.322eV) + 0.4248807E+00 ( 11.562eV) + 0.4190951E+00 ( 11.404eV) + 0.4089246E+00 ( 11.127eV) + 0.3950245E+00 ( 10.749eV) + 0.3926856E+00 ( 10.686eV) + 0.3899671E+00 ( 10.612eV) + 0.3638072E+00 ( 9.900eV) + 0.3405003E+00 ( 9.266eV) + 0.3308184E+00 ( 9.002eV) + 0.3143208E+00 ( 8.553eV) + 0.3062590E+00 ( 8.334eV) + 0.2976105E+00 ( 8.098eV) + 0.2971000E+00 ( 8.085eV) + 0.2752121E+00 ( 7.489eV) + 0.2599328E+00 ( 7.073eV) + 0.2501006E+00 ( 6.806eV) + 0.2143258E+00 ( 5.832eV) + 0.2065917E+00 ( 5.622eV) + 0.1838428E+00 ( 5.003eV) + 0.1789805E+00 ( 4.870eV) + 0.1494088E+00 ( 4.066eV) + 0.1425680E+00 ( 3.880eV) + 0.9368743E-01 ( 2.549eV) + -0.4887204E-01 ( -1.330eV) + -0.8463720E-01 ( -2.303eV) + -0.1238278E+00 ( -3.370eV) + -0.1532730E+00 ( -4.171eV) + -0.1780791E+00 ( -4.846eV) + -0.1792191E+00 ( -4.877eV) + -0.1916755E+00 ( -5.216eV) + -0.2283690E+00 ( -6.214eV) + -0.2681951E+00 ( -7.298eV) + -0.3085538E+00 ( -8.396eV) + -0.3300505E+00 ( -8.981eV) + -0.4227573E+00 ( -11.504eV) + + Total PSPW energy : -0.2088498455E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304915E+01 + main loop : 0.152193E+02 + epilogue : 0.375919E-01 + total : 0.183060E+02 + cputime/step: 0.165427E+00 ( 92 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113826E+00 0.123724E-02 + dot products : 0.307820E+01 0.334587E-01 + geodesic : 0.291096E+01 0.316409E-01 + ffm_dgemm : 0.505126E+00 0.549049E-02 + fmf_dgemm : 0.218038E+01 0.236998E-01 + m_diagonalize : 0.476053E-01 0.517449E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.324314E+00 0.352515E-02 + local pseudopotentials : 0.588179E-03 0.639325E-05 + non-local pseudopotentials : 0.400754E+01 0.435602E-01 + hartree potentials : 0.151761E-01 0.164957E-03 + ion-ion interaction : 0.147472E+01 0.160295E-01 + structure factors : 0.121892E+00 0.132491E-02 + phase factors : 0.660419E-04 0.717847E-06 + masking and packing : 0.416968E+00 0.453226E-02 + queue fft : 0.423140E+01 0.459934E-01 + queue fft (serial) : 0.228094E+01 0.247928E-01 + queue fft (message passing): 0.159142E+01 0.172981E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:36:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:36:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.602 -0.113 0.801 > + a2=< -0.054 10.982 0.022 > + a3=< -1.328 -0.033 9.988 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.651 b= 10.982 c= 10.076 + alpha= 90.035 beta= 90.655 gamma= 91.237 + omega= 735.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62615072 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:36:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088572078E+03 -0.20916E-04 0.38654E-02 + 20 -0.2088572461E+03 -0.33188E-06 0.11662E-05 + 30 -0.2088572468E+03 -0.66930E-08 0.13572E-07 + 40 -0.2088572468E+03 -0.89922E-09 0.16711E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:36:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088572468E+03 ( -0.99456E+01/ion) + total orbital energy: 0.2192764423E+02 ( 0.45683E+00/electron) + hartree energy : 0.4762722985E+02 ( 0.99223E+00/electron) + exc-corr energy : -0.5250944883E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1985602217E+03 ( -0.94552E+01/ion) + + kinetic (planewave) : 0.1480719643E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1492362946E+03 ( -0.31091E+01/electron) + V_nl (planewave) : -0.4250475778E+01 ( -0.88552E-01/electron) + V_Coul (planewave) : 0.9525445969E+02 ( 0.19845E+01/electron) + V_xc. (planewave) : -0.6791200940E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8519122487E+00 + + orbital energies: + 0.6239794E+00 ( 16.979eV) + 0.6019410E+00 ( 16.380eV) + 0.5709104E+00 ( 15.535eV) + 0.5703801E+00 ( 15.521eV) + 0.5503986E+00 ( 14.977eV) + 0.5287319E+00 ( 14.388eV) + 0.5195538E+00 ( 14.138eV) + 0.5170899E+00 ( 14.071eV) + 0.4985925E+00 ( 13.567eV) + 0.4930049E+00 ( 13.415eV) + 0.4712656E+00 ( 12.824eV) + 0.4637986E+00 ( 12.621eV) + 0.4528846E+00 ( 12.324eV) + 0.4245904E+00 ( 11.554eV) + 0.4178018E+00 ( 11.369eV) + 0.4083758E+00 ( 11.113eV) + 0.3944546E+00 ( 10.734eV) + 0.3926251E+00 ( 10.684eV) + 0.3900390E+00 ( 10.614eV) + 0.3632759E+00 ( 9.885eV) + 0.3401331E+00 ( 9.256eV) + 0.3306832E+00 ( 8.998eV) + 0.3152213E+00 ( 8.578eV) + 0.3062261E+00 ( 8.333eV) + 0.2964432E+00 ( 8.067eV) + 0.2961981E+00 ( 8.060eV) + 0.2746168E+00 ( 7.473eV) + 0.2599882E+00 ( 7.075eV) + 0.2498284E+00 ( 6.798eV) + 0.2144430E+00 ( 5.835eV) + 0.2064558E+00 ( 5.618eV) + 0.1839239E+00 ( 5.005eV) + 0.1783529E+00 ( 4.853eV) + 0.1479697E+00 ( 4.026eV) + 0.1415377E+00 ( 3.851eV) + 0.9251003E-01 ( 2.517eV) + -0.5012613E-01 ( -1.364eV) + -0.8538741E-01 ( -2.324eV) + -0.1245756E+00 ( -3.390eV) + -0.1542515E+00 ( -4.197eV) + -0.1787659E+00 ( -4.865eV) + -0.1799188E+00 ( -4.896eV) + -0.1915587E+00 ( -5.213eV) + -0.2282048E+00 ( -6.210eV) + -0.2686028E+00 ( -7.309eV) + -0.3091157E+00 ( -8.412eV) + -0.3303866E+00 ( -8.990eV) + -0.4235095E+00 ( -11.524eV) + + Total PSPW energy : -0.2088572468E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304659E+01 + main loop : 0.132756E+02 + epilogue : 0.362890E-01 + total : 0.163585E+02 + cputime/step: 0.168045E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.972931E-01 0.123156E-02 + dot products : 0.279688E+01 0.354035E-01 + geodesic : 0.251809E+01 0.318746E-01 + ffm_dgemm : 0.437392E+00 0.553660E-02 + fmf_dgemm : 0.190073E+01 0.240598E-01 + m_diagonalize : 0.407863E-01 0.516282E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278297E+00 0.352275E-02 + local pseudopotentials : 0.581026E-03 0.735476E-05 + non-local pseudopotentials : 0.361886E+01 0.458084E-01 + hartree potentials : 0.126572E-01 0.160217E-03 + ion-ion interaction : 0.117985E+01 0.149348E-01 + structure factors : 0.105093E+00 0.133029E-02 + phase factors : 0.667572E-04 0.845028E-06 + masking and packing : 0.369006E+00 0.467096E-02 + queue fft : 0.368881E+01 0.466938E-01 + queue fft (serial) : 0.196319E+01 0.248505E-01 + queue fft (message passing): 0.140360E+01 0.177671E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:36:55 2011 <<< +warning: line search wanted E= -208.858893 found E= -208.849846 Backtracked to alpha= 0.08 + + -------- + Step 66 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.07873716 5.28002451 3.17641987 + 2 Si 14.0000 4.14091383 5.55603260 7.63485622 + 3 Si 14.0000 1.23127763 9.67705077 4.48867991 + 4 Si 14.0000 3.98837336 1.15900634 6.32259618 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79566623 7.78141078 8.98906560 + 7 Mg 12.0000 4.42398475 3.05464634 1.82221049 + 8 O 8.0000 0.99175843 8.28961141 1.92422753 + 9 O 8.0000 4.22789256 2.54644570 8.88704856 + 10 O 8.0000 3.67444871 6.67405724 4.28011931 + 11 O 8.0000 1.54520228 4.16199987 6.53115679 + 12 O 8.0000 1.70972900 4.45516634 0.36181620 + 13 O 8.0000 3.50992198 6.38089077 10.44945990 + 14 O 8.0000 1.57810000 1.42187429 2.79201702 + 15 O 8.0000 3.64155099 9.41418282 8.01925908 + 16 O 8.0000 4.42222305 10.49976011 3.86303143 + 17 O 8.0000 0.79742794 0.33629701 6.94824466 + 18 O 8.0000 0.00848716 7.26407571 5.78698402 + 19 O 8.0000 5.21116383 3.57198141 5.02429207 + 20 H 1.0000 4.68763651 8.07691594 3.86000011 + 21 H 1.0000 0.53201448 2.75914118 6.95127598 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.602 -0.113 0.801 > + a2=< -0.054 10.982 0.022 > + a3=< -1.328 -0.033 9.988 > + a= 6.651 b= 10.982 c= 10.076 + alpha= 90.035 beta= 90.655 gamma= 91.237 + omega= 735.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:36:55 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.602 -0.113 0.801 > + a2=< -0.054 10.982 0.022 > + a3=< -1.328 -0.033 9.988 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.651 b= 10.982 c= 10.076 + alpha= 90.035 beta= 90.655 gamma= 91.237 + omega= 735.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62615072 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:36:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088572468E+03 -0.35929E-09 0.30449E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:36:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088572468E+03 ( -0.99456E+01/ion) + total orbital energy: 0.2192764456E+02 ( 0.45683E+00/electron) + hartree energy : 0.4762723019E+02 ( 0.99223E+00/electron) + exc-corr energy : -0.5250944889E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1985602217E+03 ( -0.94552E+01/ion) + + kinetic (planewave) : 0.1480719650E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1492362953E+03 ( -0.31091E+01/electron) + V_nl (planewave) : -0.4250476024E+01 ( -0.88552E-01/electron) + V_Coul (planewave) : 0.9525446037E+02 ( 0.19845E+01/electron) + V_xc. (planewave) : -0.6791200947E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8519122471E+00 + + orbital energies: + 0.6239794E+00 ( 16.979eV) + 0.6019410E+00 ( 16.380eV) + 0.5709104E+00 ( 15.535eV) + 0.5703801E+00 ( 15.521eV) + 0.5503986E+00 ( 14.977eV) + 0.5287319E+00 ( 14.388eV) + 0.5195538E+00 ( 14.138eV) + 0.5170899E+00 ( 14.071eV) + 0.4985925E+00 ( 13.567eV) + 0.4930049E+00 ( 13.415eV) + 0.4712656E+00 ( 12.824eV) + 0.4637986E+00 ( 12.621eV) + 0.4528846E+00 ( 12.324eV) + 0.4245904E+00 ( 11.554eV) + 0.4178018E+00 ( 11.369eV) + 0.4083758E+00 ( 11.113eV) + 0.3944546E+00 ( 10.734eV) + 0.3926251E+00 ( 10.684eV) + 0.3900390E+00 ( 10.614eV) + 0.3632759E+00 ( 9.885eV) + 0.3401331E+00 ( 9.256eV) + 0.3306832E+00 ( 8.998eV) + 0.3152213E+00 ( 8.578eV) + 0.3062261E+00 ( 8.333eV) + 0.2964432E+00 ( 8.067eV) + 0.2961981E+00 ( 8.060eV) + 0.2746168E+00 ( 7.473eV) + 0.2599882E+00 ( 7.075eV) + 0.2498284E+00 ( 6.798eV) + 0.2144430E+00 ( 5.835eV) + 0.2064558E+00 ( 5.618eV) + 0.1839239E+00 ( 5.005eV) + 0.1783529E+00 ( 4.853eV) + 0.1479697E+00 ( 4.026eV) + 0.1415377E+00 ( 3.851eV) + 0.9251003E-01 ( 2.517eV) + -0.5012608E-01 ( -1.364eV) + -0.8538742E-01 ( -2.324eV) + -0.1245756E+00 ( -3.390eV) + -0.1542515E+00 ( -4.197eV) + -0.1787659E+00 ( -4.865eV) + -0.1799188E+00 ( -4.896eV) + -0.1915587E+00 ( -5.213eV) + -0.2282048E+00 ( -6.210eV) + -0.2686028E+00 ( -7.309eV) + -0.3091157E+00 ( -8.412eV) + -0.3303866E+00 ( -8.990eV) + -0.4235095E+00 ( -11.524eV) + + Total PSPW energy : -0.2088572468E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00252 0.00279 0.00848 ) + 2 Si ( 0.00252 -0.00279 -0.00848 ) + 3 Si ( 0.00523 0.02096 -0.02972 ) + 4 Si ( -0.00523 -0.02096 0.02972 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00214 -0.02074 -0.00859 ) + 7 Mg ( -0.00214 0.02074 0.00859 ) + 8 O ( -0.00360 -0.02097 -0.04902 ) + 9 O ( 0.00360 0.02097 0.04902 ) + 10 O ( -0.02246 0.02560 0.03987 ) + 11 O ( 0.02246 -0.02560 -0.03987 ) + 12 O ( -0.02637 -0.01443 -0.00668 ) + 13 O ( 0.02637 0.01443 0.00668 ) + 14 O ( 0.02515 -0.01326 -0.01026 ) + 15 O ( -0.02515 0.01326 0.01026 ) + 16 O ( 0.01963 -0.01171 -0.01283 ) + 17 O ( -0.01963 0.01171 0.01283 ) + 18 O ( -0.01298 0.03387 0.00699 ) + 19 O ( 0.01298 -0.03387 -0.00699 ) + 20 H ( 0.00876 -0.00101 -0.03166 ) + 21 H ( -0.00876 0.00101 0.03166 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.158384E+00 + |F|/nion = 0.754212E-02 + max|Fatom|= 0.534416E-01 ( 2.748eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05988 0.05672 -0.01889 ) + ( 0.08584 0.00024 -0.03777 ) + ( -0.00102 -0.02780 0.10109 ) + =================================================== + |S| = 0.16416E+00 + pressure = 0.537E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.05786 + dE/db = -0.00010 + dE/dc = 0.10283 + dE/dalpha = 0.37813 + dE/dbeta = 0.05621 + dE/dgamma = -0.57731 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223180E+00 + main loop : 0.554630E+01 + epilogue : 0.372851E-01 + total : 0.580676E+01 + cputime/step: 0.138657E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.327229E-01 0.818074E-02 + dot products : 0.340497E+00 0.851241E-01 + geodesic : 0.470588E-01 0.117647E-01 + ffm_dgemm : 0.149519E-01 0.373799E-02 + fmf_dgemm : 0.439105E-01 0.109776E-01 + m_diagonalize : 0.246310E-02 0.615776E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141053E-01 0.352633E-02 + local pseudopotentials : 0.437593E-02 0.109398E-02 + non-local pseudopotentials : 0.556750E+00 0.139188E+00 + hartree potentials : 0.664473E-03 0.166118E-03 + ion-ion interaction : 0.123830E+01 0.309575E+00 + structure factors : 0.323465E-01 0.808662E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.450928E-01 0.112732E-01 + queue fft : 0.181318E+00 0.453295E-01 + queue fft (serial) : 0.991299E-01 0.247825E-01 + queue fft (message passing): 0.668864E-01 0.167216E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:37:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 66 -208.85724679 -1.6D-03 0.48417 0.18528 0.00039 0.00125 5325.1 ok ok - Forcing step in negative mode 1 eval=-1.0D+03 grad=-3.7D-01 step= 9.0D-03 - Forcing step in negative mode 2 eval=-1.1D+01 grad= 2.8D-02 step=-9.0D-03 - Forcing step in negative mode 3 eval=-4.8D+00 grad= 3.1D-02 step=-9.0D-03 + Forcing step in negative mode 1 eval=-1.1D+01 grad= 9.1D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:37:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967346880705 48.00000000000000 3.2653119295389388E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.590 -0.127 0.806 > + a2=< -0.062 10.981 0.030 > + a3=< -1.320 -0.019 9.978 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.640 b= 10.982 c= 10.065 + alpha= 89.914 beta= 90.558 gamma= 91.400 + omega= 733.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62540455 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:37:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088470143E+03 -0.92203E-03 0.19056E+00 + 20 -0.2088487193E+03 -0.14290E-04 0.55350E-04 + 30 -0.2088487468E+03 -0.28228E-06 0.48465E-06 + 40 -0.2088487474E+03 -0.67123E-08 0.13002E-07 + 50 -0.2088487474E+03 -0.85936E-09 0.27697E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:37:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088487474E+03 ( -0.99452E+01/ion) + total orbital energy: 0.2224898249E+02 ( 0.46352E+00/electron) + hartree energy : 0.4705988877E+02 ( 0.98041E+00/electron) + exc-corr energy : -0.5251080555E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1994396267E+03 ( -0.94971E+01/ion) + + kinetic (planewave) : 0.1480466407E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1477679209E+03 ( -0.30785E+01/electron) + V_nl (planewave) : -0.4236923793E+01 ( -0.88269E-01/electron) + V_Coul (planewave) : 0.9411977755E+02 ( 0.19608E+01/electron) + V_xc. (planewave) : -0.6791259111E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8497163976E+00 + + orbital energies: + 0.6253404E+00 ( 17.017eV) + 0.6067549E+00 ( 16.511eV) + 0.5837044E+00 ( 15.884eV) + 0.5814851E+00 ( 15.823eV) + 0.5526216E+00 ( 15.038eV) + 0.5301504E+00 ( 14.426eV) + 0.5238787E+00 ( 14.256eV) + 0.5215049E+00 ( 14.191eV) + 0.5034017E+00 ( 13.698eV) + 0.4982909E+00 ( 13.559eV) + 0.4749516E+00 ( 12.924eV) + 0.4639179E+00 ( 12.624eV) + 0.4514846E+00 ( 12.286eV) + 0.4258136E+00 ( 11.587eV) + 0.4245316E+00 ( 11.552eV) + 0.4094959E+00 ( 11.143eV) + 0.3986562E+00 ( 10.848eV) + 0.3914278E+00 ( 10.651eV) + 0.3883816E+00 ( 10.568eV) + 0.3644953E+00 ( 9.918eV) + 0.3427816E+00 ( 9.328eV) + 0.3313704E+00 ( 9.017eV) + 0.3092840E+00 ( 8.416eV) + 0.3058503E+00 ( 8.323eV) + 0.3049906E+00 ( 8.299eV) + 0.2997034E+00 ( 8.155eV) + 0.2781007E+00 ( 7.568eV) + 0.2592649E+00 ( 7.055eV) + 0.2518867E+00 ( 6.854eV) + 0.2130061E+00 ( 5.796eV) + 0.2068019E+00 ( 5.627eV) + 0.1843095E+00 ( 5.015eV) + 0.1824767E+00 ( 4.965eV) + 0.1586994E+00 ( 4.318eV) + 0.1507028E+00 ( 4.101eV) + 0.1016534E+00 ( 2.766eV) + -0.4461576E-01 ( -1.214eV) + -0.8073160E-01 ( -2.197eV) + -0.1193830E+00 ( -3.249eV) + -0.1483136E+00 ( -4.036eV) + -0.1723112E+00 ( -4.689eV) + -0.1747509E+00 ( -4.755eV) + -0.1918002E+00 ( -5.219eV) + -0.2313865E+00 ( -6.296eV) + -0.2654706E+00 ( -7.224eV) + -0.3041739E+00 ( -8.277eV) + -0.3267763E+00 ( -8.892eV) + -0.4169665E+00 ( -11.346eV) + + Total PSPW energy : -0.2088487474E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306214E+01 + main loop : 0.175750E+02 + epilogue : 0.360260E-01 + total : 0.206732E+02 + cputime/step: 0.168991E+00 ( 104 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.127417E+00 0.122516E-02 + dot products : 0.376559E+01 0.362076E-01 + geodesic : 0.349269E+01 0.335835E-01 + ffm_dgemm : 0.575190E+00 0.553067E-02 + fmf_dgemm : 0.251089E+01 0.241431E-01 + m_diagonalize : 0.533762E-01 0.513233E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.366662E+00 0.352560E-02 + local pseudopotentials : 0.581980E-03 0.559596E-05 + non-local pseudopotentials : 0.471598E+01 0.453460E-01 + hartree potentials : 0.163965E-01 0.157659E-03 + ion-ion interaction : 0.147503E+01 0.141829E-01 + structure factors : 0.132115E+00 0.127034E-02 + phase factors : 0.669956E-04 0.644189E-06 + masking and packing : 0.484396E+00 0.465765E-02 + queue fft : 0.489329E+01 0.470509E-01 + queue fft (serial) : 0.258941E+01 0.248982E-01 + queue fft (message passing): 0.187673E+01 0.180455E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:37:21 2011 <<< + Line search: + step= 1.00 grad=-3.5D-02 hess= 4.3D-02 energy= -208.848747 mode=bracket + new step= 0.40 predicted energy= -208.864243 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:37:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.597 -0.118 0.803 > + a2=< -0.058 10.982 0.025 > + a3=< -1.325 -0.028 9.984 > + reciprocal: b1=< 0.937 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.647 b= 10.982 c= 10.072 + alpha= 89.987 beta= 90.616 gamma= 91.302 + omega= 734.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62585027 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:37:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088554035E+03 -0.34641E-03 0.67732E-01 + 20 -0.2088560455E+03 -0.53778E-05 0.20415E-04 + 30 -0.2088560559E+03 -0.10397E-06 0.18993E-06 + 40 -0.2088560561E+03 -0.22674E-08 0.42753E-08 + 50 -0.2088560561E+03 -0.84106E-09 0.37460E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:37:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088560561E+03 ( -0.99455E+01/ion) + total orbital energy: 0.2204975935E+02 ( 0.45937E+00/electron) + hartree energy : 0.4739151972E+02 ( 0.98732E+00/electron) + exc-corr energy : -0.5251043896E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1989168015E+03 ( -0.94722E+01/ion) + + kinetic (planewave) : 0.1480587171E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1486320608E+03 ( -0.30965E+01/electron) + V_nl (planewave) : -0.4246991643E+01 ( -0.88479E-01/electron) + V_Coul (planewave) : 0.9478303944E+02 ( 0.19746E+01/electron) + V_xc. (planewave) : -0.6791294472E+02 ( -0.14149E+01/electron) + Virial Coefficient : -0.8510742239E+00 + + orbital energies: + 0.6239058E+00 ( 16.977eV) + 0.6042954E+00 ( 16.444eV) + 0.5764155E+00 ( 15.685eV) + 0.5747328E+00 ( 15.639eV) + 0.5511833E+00 ( 14.999eV) + 0.5291601E+00 ( 14.399eV) + 0.5212751E+00 ( 14.185eV) + 0.5189091E+00 ( 14.120eV) + 0.5005847E+00 ( 13.622eV) + 0.4947861E+00 ( 13.464eV) + 0.4729143E+00 ( 12.869eV) + 0.4634743E+00 ( 12.612eV) + 0.4524789E+00 ( 12.313eV) + 0.4246183E+00 ( 11.555eV) + 0.4209149E+00 ( 11.454eV) + 0.4089019E+00 ( 11.127eV) + 0.3958868E+00 ( 10.773eV) + 0.3920989E+00 ( 10.670eV) + 0.3892988E+00 ( 10.593eV) + 0.3640660E+00 ( 9.907eV) + 0.3409165E+00 ( 9.277eV) + 0.3307448E+00 ( 9.000eV) + 0.3126287E+00 ( 8.507eV) + 0.3056445E+00 ( 8.317eV) + 0.2995315E+00 ( 8.151eV) + 0.2981026E+00 ( 8.112eV) + 0.2761658E+00 ( 7.515eV) + 0.2592965E+00 ( 7.056eV) + 0.2505700E+00 ( 6.818eV) + 0.2137649E+00 ( 5.817eV) + 0.2068588E+00 ( 5.629eV) + 0.1839405E+00 ( 5.005eV) + 0.1800268E+00 ( 4.899eV) + 0.1522200E+00 ( 4.142eV) + 0.1448583E+00 ( 3.942eV) + 0.9575931E-01 ( 2.606eV) + -0.4778076E-01 ( -1.300eV) + -0.8341611E-01 ( -2.270eV) + -0.1226086E+00 ( -3.336eV) + -0.1518661E+00 ( -4.133eV) + -0.1766061E+00 ( -4.806eV) + -0.1782082E+00 ( -4.849eV) + -0.1917025E+00 ( -5.217eV) + -0.2292749E+00 ( -6.239eV) + -0.2673188E+00 ( -7.274eV) + -0.3071250E+00 ( -8.357eV) + -0.3291562E+00 ( -8.957eV) + -0.4209877E+00 ( -11.456eV) + + Total PSPW energy : -0.2088560561E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304482E+01 + main loop : 0.164362E+02 + epilogue : 0.367088E-01 + total : 0.195178E+02 + cputime/step: 0.166023E+00 ( 99 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.122919E+00 0.124160E-02 + dot products : 0.345668E+01 0.349160E-01 + geodesic : 0.312925E+01 0.316085E-01 + ffm_dgemm : 0.535657E+00 0.541068E-02 + fmf_dgemm : 0.227291E+01 0.229587E-01 + m_diagonalize : 0.501289E-01 0.506353E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.348831E+00 0.352355E-02 + local pseudopotentials : 0.597000E-03 0.603030E-05 + non-local pseudopotentials : 0.437883E+01 0.442307E-01 + hartree potentials : 0.162089E-01 0.163726E-03 + ion-ion interaction : 0.147479E+01 0.148969E-01 + structure factors : 0.128141E+00 0.129435E-02 + phase factors : 0.691414E-04 0.698398E-06 + masking and packing : 0.446315E+00 0.450823E-02 + queue fft : 0.461560E+01 0.466222E-01 + queue fft (serial) : 0.246335E+01 0.248823E-01 + queue fft (message passing): 0.175055E+01 0.176823E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:37:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:37:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.601 -0.114 0.801 > + a2=< -0.055 10.982 0.023 > + a3=< -1.327 -0.032 9.987 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.650 b= 10.982 c= 10.075 + alpha= 90.023 beta= 90.645 gamma= 91.253 + omega= 735.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62607553 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:37:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088507843E+03 -0.88895E-04 0.17641E-01 + 20 -0.2088509477E+03 -0.13895E-05 0.50358E-05 + 30 -0.2088509503E+03 -0.26841E-07 0.50051E-07 + 40 -0.2088509504E+03 -0.60299E-09 0.11092E-08 + 50 -0.2088509504E+03 -0.43353E-09 0.16808E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:37:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088509504E+03 ( -0.99453E+01/ion) + total orbital energy: 0.2195831968E+02 ( 0.45746E+00/electron) + hartree energy : 0.4756191788E+02 ( 0.99087E+00/electron) + exc-corr energy : -0.5250854548E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1986495403E+03 ( -0.94595E+01/ion) + + kinetic (planewave) : 0.1480520425E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1490667523E+03 ( -0.31056E+01/electron) + V_nl (planewave) : -0.4240072691E+01 ( -0.88335E-01/electron) + V_Coul (planewave) : 0.9512383576E+02 ( 0.19817E+01/electron) + V_xc. (planewave) : -0.6791073363E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8516851284E+00 + + orbital energies: + 0.6239640E+00 ( 16.979eV) + 0.6026077E+00 ( 16.398eV) + 0.5722091E+00 ( 15.571eV) + 0.5714776E+00 ( 15.551eV) + 0.5507152E+00 ( 14.986eV) + 0.5288692E+00 ( 14.391eV) + 0.5200091E+00 ( 14.150eV) + 0.5176634E+00 ( 14.086eV) + 0.4991201E+00 ( 13.582eV) + 0.4935399E+00 ( 13.430eV) + 0.4717405E+00 ( 12.837eV) + 0.4636250E+00 ( 12.616eV) + 0.4527242E+00 ( 12.319eV) + 0.4247257E+00 ( 11.557eV) + 0.4185753E+00 ( 11.390eV) + 0.4086121E+00 ( 11.119eV) + 0.3948213E+00 ( 10.744eV) + 0.3925415E+00 ( 10.682eV) + 0.3898035E+00 ( 10.607eV) + 0.3635739E+00 ( 9.893eV) + 0.3402720E+00 ( 9.259eV) + 0.3306443E+00 ( 8.997eV) + 0.3145657E+00 ( 8.560eV) + 0.3060457E+00 ( 8.328eV) + 0.2972522E+00 ( 8.089eV) + 0.2967378E+00 ( 8.075eV) + 0.2750715E+00 ( 7.485eV) + 0.2597950E+00 ( 7.069eV) + 0.2500248E+00 ( 6.804eV) + 0.2142621E+00 ( 5.830eV) + 0.2065830E+00 ( 5.621eV) + 0.1839022E+00 ( 5.004eV) + 0.1788407E+00 ( 4.867eV) + 0.1490717E+00 ( 4.056eV) + 0.1423273E+00 ( 3.873eV) + 0.9329910E-01 ( 2.539eV) + -0.4958156E-01 ( -1.349eV) + -0.8493867E-01 ( -2.311eV) + -0.1241517E+00 ( -3.378eV) + -0.1537056E+00 ( -4.183eV) + -0.1783263E+00 ( -4.853eV) + -0.1795710E+00 ( -4.886eV) + -0.1916589E+00 ( -5.215eV) + -0.2284694E+00 ( -6.217eV) + -0.2683115E+00 ( -7.301eV) + -0.3086617E+00 ( -8.399eV) + -0.3301492E+00 ( -8.984eV) + -0.4229278E+00 ( -11.509eV) + + Total PSPW energy : -0.2088509504E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304697E+01 + main loop : 0.155724E+02 + epilogue : 0.382609E-01 + total : 0.186577E+02 + cputime/step: 0.163920E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117587E+00 0.123775E-02 + dot products : 0.321093E+01 0.337993E-01 + geodesic : 0.286979E+01 0.302084E-01 + ffm_dgemm : 0.511698E+00 0.538630E-02 + fmf_dgemm : 0.214135E+01 0.225405E-01 + m_diagonalize : 0.478766E-01 0.503964E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335051E+00 0.352685E-02 + local pseudopotentials : 0.630856E-03 0.664058E-05 + non-local pseudopotentials : 0.415717E+01 0.437597E-01 + hartree potentials : 0.152273E-01 0.160288E-03 + ion-ion interaction : 0.147469E+01 0.155230E-01 + structure factors : 0.127347E+00 0.134049E-02 + phase factors : 0.662804E-04 0.697688E-06 + masking and packing : 0.434433E+00 0.457298E-02 + queue fft : 0.439581E+01 0.462716E-01 + queue fft (serial) : 0.235163E+01 0.247540E-01 + queue fft (message passing): 0.166658E+01 0.175429E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:37:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:37:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995543551425 48.00000000000000 4.4564485754960970E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.603 -0.111 0.800 > + a2=< -0.053 10.982 0.022 > + a3=< -1.329 -0.035 9.989 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.652 b= 10.982 c= 10.077 + alpha= 90.048 beta= 90.664 gamma= 91.220 + omega= 736.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1697 waves 1697 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1697 waves 1697 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62622595 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088493746E+03 -0.41069E-04 0.79305E-02 + 20 -0.2088494492E+03 -0.63755E-06 0.22448E-05 + 30 -0.2088494504E+03 -0.12761E-07 0.24896E-07 + 40 -0.2088494505E+03 -0.84167E-09 0.44729E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088494505E+03 ( -0.99452E+01/ion) + total orbital energy: 0.2189958685E+02 ( 0.45624E+00/electron) + hartree energy : 0.4768018467E+02 ( 0.99334E+00/electron) + exc-corr energy : -0.5250750218E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1984708546E+03 ( -0.94510E+01/ion) + + kinetic (planewave) : 0.1480535619E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1493675099E+03 ( -0.31118E+01/electron) + V_nl (planewave) : -0.4237330346E+01 ( -0.88278E-01/electron) + V_Coul (planewave) : 0.9536036933E+02 ( 0.19867E+01/electron) + V_xc. (planewave) : -0.6790950412E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8520833503E+00 + + orbital energies: + 0.6240845E+00 ( 16.982eV) + 0.6014730E+00 ( 16.367eV) + 0.5695357E+00 ( 15.498eV) + 0.5693611E+00 ( 15.493eV) + 0.5503287E+00 ( 14.975eV) + 0.5286879E+00 ( 14.386eV) + 0.5192730E+00 ( 14.130eV) + 0.5166158E+00 ( 14.058eV) + 0.4981972E+00 ( 13.557eV) + 0.4926305E+00 ( 13.405eV) + 0.4709554E+00 ( 12.815eV) + 0.4639337E+00 ( 12.624eV) + 0.4530119E+00 ( 12.327eV) + 0.4246335E+00 ( 11.555eV) + 0.4171290E+00 ( 11.351eV) + 0.4082146E+00 ( 11.108eV) + 0.3942074E+00 ( 10.727eV) + 0.3927644E+00 ( 10.688eV) + 0.3902511E+00 ( 10.619eV) + 0.3630847E+00 ( 9.880eV) + 0.3400293E+00 ( 9.253eV) + 0.3306405E+00 ( 8.997eV) + 0.3158498E+00 ( 8.595eV) + 0.3063979E+00 ( 8.338eV) + 0.2958577E+00 ( 8.051eV) + 0.2956508E+00 ( 8.045eV) + 0.2742054E+00 ( 7.462eV) + 0.2602445E+00 ( 7.082eV) + 0.2496666E+00 ( 6.794eV) + 0.2146054E+00 ( 5.840eV) + 0.2063341E+00 ( 5.615eV) + 0.1840109E+00 ( 5.007eV) + 0.1779489E+00 ( 4.842eV) + 0.1469218E+00 ( 3.998eV) + 0.1407640E+00 ( 3.830eV) + 0.9182510E-01 ( 2.499eV) + -0.5081080E-01 ( -1.383eV) + -0.8598341E-01 ( -2.340eV) + -0.1251147E+00 ( -3.405eV) + -0.1548865E+00 ( -4.215eV) + -0.1792714E+00 ( -4.878eV) + -0.1803173E+00 ( -4.907eV) + -0.1915961E+00 ( -5.214eV) + -0.2280298E+00 ( -6.205eV) + -0.2689709E+00 ( -7.319eV) + -0.3096868E+00 ( -8.427eV) + -0.3306997E+00 ( -8.999eV) + -0.4241650E+00 ( -11.542eV) + + Total PSPW energy : -0.2088494505E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305930E+01 + main loop : 0.129948E+02 + epilogue : 0.362670E-01 + total : 0.160904E+02 + cputime/step: 0.154700E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.101635E+00 0.120995E-02 + dot products : 0.255367E+01 0.304008E-01 + geodesic : 0.238206E+01 0.283578E-01 + ffm_dgemm : 0.451266E+00 0.537221E-02 + fmf_dgemm : 0.187891E+01 0.223680E-01 + m_diagonalize : 0.428386E-01 0.509983E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296139E+00 0.352546E-02 + local pseudopotentials : 0.590086E-03 0.702483E-05 + non-local pseudopotentials : 0.336888E+01 0.401058E-01 + hartree potentials : 0.131290E-01 0.156298E-03 + ion-ion interaction : 0.117977E+01 0.140449E-01 + structure factors : 0.101300E+00 0.120595E-02 + phase factors : 0.588894E-04 0.701064E-06 + masking and packing : 0.368211E+00 0.438346E-02 + queue fft : 0.380597E+01 0.453092E-01 + queue fft (serial) : 0.208200E+01 0.247857E-01 + queue fft (message passing): 0.140380E+01 0.167119E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987816053940 48.00000000000000 1.2183946060417838E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.601 -0.114 0.801 > + a2=< -0.055 10.982 0.023 > + a3=< -1.327 -0.032 9.987 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.650 b= 10.982 c= 10.075 + alpha= 90.023 beta= 90.645 gamma= 91.253 + omega= 735.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62607553 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088511983E+03 -0.38436E-04 0.76233E-02 + 20 -0.2088512686E+03 -0.59117E-06 0.21270E-05 + 30 -0.2088512698E+03 -0.11777E-07 0.22885E-07 + 40 -0.2088512698E+03 -0.79913E-09 0.42226E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088512698E+03 ( -0.99453E+01/ion) + total orbital energy: 0.2195789001E+02 ( 0.45746E+00/electron) + hartree energy : 0.4756449701E+02 ( 0.99093E+00/electron) + exc-corr energy : -0.5250842237E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1986468064E+03 ( -0.94594E+01/ion) + + kinetic (planewave) : 0.1480510436E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1490718999E+03 ( -0.31057E+01/electron) + V_nl (planewave) : -0.4239681767E+01 ( -0.88327E-01/electron) + V_Coul (planewave) : 0.9512899402E+02 ( 0.19819E+01/electron) + V_xc. (planewave) : -0.6791056595E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8516870298E+00 + + orbital energies: + 0.6239137E+00 ( 16.978eV) + 0.6026127E+00 ( 16.398eV) + 0.5721682E+00 ( 15.570eV) + 0.5714585E+00 ( 15.550eV) + 0.5507208E+00 ( 14.986eV) + 0.5288373E+00 ( 14.391eV) + 0.5199398E+00 ( 14.148eV) + 0.5175901E+00 ( 14.084eV) + 0.4990753E+00 ( 13.581eV) + 0.4934244E+00 ( 13.427eV) + 0.4717316E+00 ( 12.837eV) + 0.4636632E+00 ( 12.617eV) + 0.4527810E+00 ( 12.321eV) + 0.4247267E+00 ( 11.557eV) + 0.4185288E+00 ( 11.389eV) + 0.4086251E+00 ( 11.119eV) + 0.3948625E+00 ( 10.745eV) + 0.3926414E+00 ( 10.684eV) + 0.3898323E+00 ( 10.608eV) + 0.3635796E+00 ( 9.894eV) + 0.3402534E+00 ( 9.259eV) + 0.3306639E+00 ( 8.998eV) + 0.3145664E+00 ( 8.560eV) + 0.3060198E+00 ( 8.327eV) + 0.2972525E+00 ( 8.089eV) + 0.2967422E+00 ( 8.075eV) + 0.2750936E+00 ( 7.486eV) + 0.2598061E+00 ( 7.070eV) + 0.2500674E+00 ( 6.805eV) + 0.2143654E+00 ( 5.833eV) + 0.2065218E+00 ( 5.620eV) + 0.1839365E+00 ( 5.005eV) + 0.1788165E+00 ( 4.866eV) + 0.1490386E+00 ( 4.056eV) + 0.1423288E+00 ( 3.873eV) + 0.9325425E-01 ( 2.538eV) + -0.4965307E-01 ( -1.351eV) + -0.8493217E-01 ( -2.311eV) + -0.1241721E+00 ( -3.379eV) + -0.1537130E+00 ( -4.183eV) + -0.1783589E+00 ( -4.853eV) + -0.1795307E+00 ( -4.885eV) + -0.1916379E+00 ( -5.215eV) + -0.2284355E+00 ( -6.216eV) + -0.2682762E+00 ( -7.300eV) + -0.3087074E+00 ( -8.400eV) + -0.3301161E+00 ( -8.983eV) + -0.4229621E+00 ( -11.509eV) + + Total PSPW energy : -0.2088512698E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306170E+01 + main loop : 0.131846E+02 + epilogue : 0.370002E-01 + total : 0.162833E+02 + cputime/step: 0.158851E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.101449E+00 0.122227E-02 + dot products : 0.268181E+01 0.323109E-01 + geodesic : 0.239316E+01 0.288333E-01 + ffm_dgemm : 0.457702E+00 0.551448E-02 + fmf_dgemm : 0.188876E+01 0.227562E-01 + m_diagonalize : 0.431497E-01 0.519876E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292756E+00 0.352718E-02 + local pseudopotentials : 0.610828E-03 0.735938E-05 + non-local pseudopotentials : 0.352940E+01 0.425229E-01 + hartree potentials : 0.126922E-01 0.152918E-03 + ion-ion interaction : 0.117988E+01 0.142154E-01 + structure factors : 0.106070E+00 0.127795E-02 + phase factors : 0.836849E-04 0.100825E-05 + masking and packing : 0.376924E+00 0.454125E-02 + queue fft : 0.379306E+01 0.456996E-01 + queue fft (serial) : 0.204995E+01 0.246982E-01 + queue fft (message passing): 0.142176E+01 0.171296E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.601 -0.114 0.801 > + a2=< -0.055 10.982 0.023 > + a3=< -1.327 -0.032 9.987 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.650 b= 10.982 c= 10.075 + alpha= 90.023 beta= 90.645 gamma= 91.253 + omega= 735.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1695 waves 1695 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62607553 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088518658E+03 -0.73034E-06 0.17472E-03 + 20 -0.2088518670E+03 -0.11822E-07 0.27432E-07 + 30 -0.2088518670E+03 -0.84661E-09 0.52821E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088518670E+03 ( -0.99453E+01/ion) + total orbital energy: 0.2195701963E+02 ( 0.45744E+00/electron) + hartree energy : 0.4756970782E+02 ( 0.99104E+00/electron) + exc-corr energy : -0.5250816883E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1986412307E+03 ( -0.94591E+01/ion) + + kinetic (planewave) : 0.1480490083E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1490823366E+03 ( -0.31059E+01/electron) + V_nl (planewave) : -0.4238846920E+01 ( -0.88309E-01/electron) + V_Coul (planewave) : 0.9513941565E+02 ( 0.19821E+01/electron) + V_xc. (planewave) : -0.6791022076E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8516908699E+00 + + orbital energies: + 0.6238130E+00 ( 16.975eV) + 0.6026232E+00 ( 16.398eV) + 0.5720865E+00 ( 15.567eV) + 0.5714221E+00 ( 15.549eV) + 0.5507337E+00 ( 14.986eV) + 0.5287780E+00 ( 14.389eV) + 0.5198025E+00 ( 14.145eV) + 0.5174398E+00 ( 14.080eV) + 0.4989858E+00 ( 13.578eV) + 0.4931937E+00 ( 13.421eV) + 0.4717130E+00 ( 12.836eV) + 0.4637406E+00 ( 12.619eV) + 0.4528949E+00 ( 12.324eV) + 0.4247302E+00 ( 11.558eV) + 0.4184357E+00 ( 11.386eV) + 0.4086527E+00 ( 11.120eV) + 0.3949567E+00 ( 10.747eV) + 0.3928400E+00 ( 10.690eV) + 0.3898803E+00 ( 10.609eV) + 0.3635888E+00 ( 9.894eV) + 0.3402172E+00 ( 9.258eV) + 0.3307035E+00 ( 8.999eV) + 0.3145686E+00 ( 8.560eV) + 0.3059711E+00 ( 8.326eV) + 0.2972514E+00 ( 8.089eV) + 0.2967481E+00 ( 8.075eV) + 0.2751375E+00 ( 7.487eV) + 0.2598278E+00 ( 7.070eV) + 0.2501515E+00 ( 6.807eV) + 0.2145734E+00 ( 5.839eV) + 0.2063989E+00 ( 5.616eV) + 0.1840048E+00 ( 5.007eV) + 0.1787677E+00 ( 4.865eV) + 0.1489699E+00 ( 4.054eV) + 0.1423304E+00 ( 3.873eV) + 0.9316366E-01 ( 2.535eV) + -0.4979665E-01 ( -1.355eV) + -0.8491825E-01 ( -2.311eV) + -0.1242131E+00 ( -3.380eV) + -0.1537276E+00 ( -4.183eV) + -0.1784248E+00 ( -4.855eV) + -0.1794490E+00 ( -4.883eV) + -0.1915981E+00 ( -5.214eV) + -0.2283696E+00 ( -6.214eV) + -0.2682063E+00 ( -7.298eV) + -0.3087995E+00 ( -8.403eV) + -0.3300515E+00 ( -8.981eV) + -0.4230324E+00 ( -11.511eV) + + Total PSPW energy : -0.2088518670E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222735E+00 + main loop : 0.984722E+01 + epilogue : 0.388410E-01 + total : 0.101088E+02 + cputime/step: 0.161430E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.746222E-01 0.122331E-02 + dot products : 0.200645E+01 0.328926E-01 + geodesic : 0.183793E+01 0.301300E-01 + ffm_dgemm : 0.335152E+00 0.549429E-02 + fmf_dgemm : 0.139401E+01 0.228526E-01 + m_diagonalize : 0.315204E-01 0.516727E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215194E+00 0.352776E-02 + local pseudopotentials : 0.584126E-03 0.957583E-05 + non-local pseudopotentials : 0.259066E+01 0.424698E-01 + hartree potentials : 0.963521E-02 0.157954E-03 + ion-ion interaction : 0.884734E+00 0.145038E-01 + structure factors : 0.773797E-01 0.126852E-02 + phase factors : 0.629425E-04 0.103184E-05 + masking and packing : 0.277956E+00 0.455666E-02 + queue fft : 0.279597E+01 0.458355E-01 + queue fft (serial) : 0.150734E+01 0.247105E-01 + queue fft (message passing): 0.105211E+01 0.172477E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:42 2011 <<< +warning: line search wanted E= -208.864243 found E= -208.856056 Giving up search, set alpha= 0.05 + + -------- + Step 67 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.07721804 5.28137354 3.17700645 + 2 Si 14.0000 4.14182731 5.55463954 7.63441045 + 3 Si 14.0000 1.22845258 9.67826091 4.48856566 + 4 Si 14.0000 3.99059277 1.15775216 6.32285125 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79653204 7.78364266 8.99019088 + 7 Mg 12.0000 4.42251331 3.05237041 1.82122602 + 8 O 8.0000 0.99362229 8.28857196 1.92450181 + 9 O 8.0000 4.22542306 2.54744111 8.88691510 + 10 O 8.0000 3.67367860 6.67431520 4.27899981 + 11 O 8.0000 1.54536675 4.16169787 6.53241709 + 12 O 8.0000 1.70515083 4.45383078 0.35988870 + 13 O 8.0000 3.51389452 6.38218230 10.45152820 + 14 O 8.0000 1.58317744 1.42170820 2.79298148 + 15 O 8.0000 3.63586792 9.41430488 8.01843542 + 16 O 8.0000 4.42219284 10.49876003 3.86306168 + 17 O 8.0000 0.79685251 0.33725304 6.94835522 + 18 O 8.0000 0.00685546 7.26473283 5.78929401 + 19 O 8.0000 5.21218989 3.57128025 5.02212289 + 20 H 1.0000 4.68849210 8.07255962 3.84615832 + 21 H 1.0000 0.53055325 2.76345346 6.96525859 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.601 -0.113 0.801 > + a2=< -0.055 10.982 0.023 > + a3=< -1.328 -0.032 9.988 > + a= 6.651 b= 10.982 c= 10.076 + alpha= 90.029 beta= 90.650 gamma= 91.245 + omega= 735.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.601 -0.113 0.801 > + a2=< -0.055 10.982 0.023 > + a3=< -1.328 -0.032 9.988 > + reciprocal: b1=< 0.937 0.004 0.125 > + b2=< 0.009 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.651 b= 10.982 c= 10.076 + alpha= 90.029 beta= 90.650 gamma= 91.245 + omega= 735.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1698 waves 1698 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62611312 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088589656E+03 -0.34457E-05 0.63408E-03 + 20 -0.2088589716E+03 -0.54482E-07 0.16187E-06 + 30 -0.2088589717E+03 -0.12359E-08 0.29250E-08 + 40 -0.2088589717E+03 -0.85564E-09 0.50845E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088589717E+03 ( -0.99457E+01/ion) + total orbital energy: 0.2194230428E+02 ( 0.45713E+00/electron) + hartree energy : 0.4759907881E+02 ( 0.99165E+00/electron) + exc-corr energy : -0.5250997532E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1986048894E+03 ( -0.94574E+01/ion) + + kinetic (planewave) : 0.1480753926E+03 ( 0.30849E+01/electron) + V_local (planewave) : -0.1491650458E+03 ( -0.31076E+01/electron) + V_nl (planewave) : -0.4253532614E+01 ( -0.88615E-01/electron) + V_Coul (planewave) : 0.9519815762E+02 ( 0.19833E+01/electron) + V_xc. (planewave) : -0.6791266755E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8518166733E+00 + + orbital energies: + 0.6239127E+00 ( 16.978eV) + 0.6022418E+00 ( 16.388eV) + 0.5716244E+00 ( 15.555eV) + 0.5709252E+00 ( 15.536eV) + 0.5504514E+00 ( 14.979eV) + 0.5287824E+00 ( 14.389eV) + 0.5197640E+00 ( 14.144eV) + 0.5173124E+00 ( 14.077eV) + 0.4988449E+00 ( 13.574eV) + 0.4931658E+00 ( 13.420eV) + 0.4714573E+00 ( 12.829eV) + 0.4637546E+00 ( 12.620eV) + 0.4528261E+00 ( 12.322eV) + 0.4245780E+00 ( 11.553eV) + 0.4181634E+00 ( 11.379eV) + 0.4084254E+00 ( 11.114eV) + 0.3946106E+00 ( 10.738eV) + 0.3925664E+00 ( 10.682eV) + 0.3899458E+00 ( 10.611eV) + 0.3633717E+00 ( 9.888eV) + 0.3402162E+00 ( 9.258eV) + 0.3306950E+00 ( 8.999eV) + 0.3149111E+00 ( 8.569eV) + 0.3061235E+00 ( 8.330eV) + 0.2967951E+00 ( 8.076eV) + 0.2964567E+00 ( 8.067eV) + 0.2748051E+00 ( 7.478eV) + 0.2598683E+00 ( 7.071eV) + 0.2499266E+00 ( 6.801eV) + 0.2143505E+00 ( 5.833eV) + 0.2065196E+00 ( 5.620eV) + 0.1839105E+00 ( 5.004eV) + 0.1785412E+00 ( 4.858eV) + 0.1484893E+00 ( 4.041eV) + 0.1419467E+00 ( 3.863eV) + 0.9286625E-01 ( 2.527eV) + -0.4980631E-01 ( -1.355eV) + -0.8511658E-01 ( -2.316eV) + -0.1243206E+00 ( -3.383eV) + -0.1539354E+00 ( -4.189eV) + -0.1785171E+00 ( -4.858eV) + -0.1797110E+00 ( -4.890eV) + -0.1915655E+00 ( -5.213eV) + -0.2283019E+00 ( -6.212eV) + -0.2684343E+00 ( -7.305eV) + -0.3088560E+00 ( -8.404eV) + -0.3302355E+00 ( -8.986eV) + -0.4231934E+00 ( -11.516eV) + + Total PSPW energy : -0.2088589717E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00162 0.00212 0.00761 ) + 2 Si ( 0.00162 -0.00212 -0.00761 ) + 3 Si ( 0.00529 0.02051 -0.02912 ) + 4 Si ( -0.00529 -0.02051 0.02912 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00239 -0.02186 -0.00888 ) + 7 Mg ( -0.00239 0.02186 0.00888 ) + 8 O ( -0.00426 -0.02042 -0.04835 ) + 9 O ( 0.00426 0.02042 0.04835 ) + 10 O ( -0.02213 0.02534 0.04065 ) + 11 O ( 0.02213 -0.02534 -0.04065 ) + 12 O ( -0.02499 -0.01380 -0.00571 ) + 13 O ( 0.02499 0.01380 0.00571 ) + 14 O ( 0.02458 -0.01338 -0.01072 ) + 15 O ( -0.02458 0.01338 0.01072 ) + 16 O ( 0.02075 -0.01202 -0.01254 ) + 17 O ( -0.02075 0.01202 0.01254 ) + 18 O ( -0.01194 0.03360 0.00647 ) + 19 O ( 0.01194 -0.03360 -0.00647 ) + 20 H ( 0.00877 -0.00130 -0.03146 ) + 21 H ( -0.00877 0.00130 0.03146 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.157109E+00 + |F|/nion = 0.748139E-02 + max|Fatom|= 0.527726E-01 ( 2.714eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05989 0.05693 -0.01900 ) + ( 0.08623 0.00050 -0.03753 ) + ( -0.00117 -0.02755 0.10113 ) + =================================================== + |S| = 0.16438E+00 + pressure = 0.538E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.05784 + dE/db = 0.00016 + dE/dc = 0.10288 + dE/dalpha = 0.37575 + dE/dbeta = 0.05723 + dE/dgamma = -0.57992 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304246E+01 + main loop : 0.168503E+02 + epilogue : 0.373189E-01 + total : 0.199301E+02 + cputime/step: 0.227706E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.118503E+00 0.160139E-02 + dot products : 0.271481E+01 0.366867E-01 + geodesic : 0.221298E+01 0.299051E-01 + ffm_dgemm : 0.387798E+00 0.524051E-02 + fmf_dgemm : 0.169749E+01 0.229390E-01 + m_diagonalize : 0.365510E-01 0.493932E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261201E+00 0.352975E-02 + local pseudopotentials : 0.438905E-02 0.593115E-04 + non-local pseudopotentials : 0.365682E+01 0.494164E-01 + hartree potentials : 0.118430E-01 0.160040E-03 + ion-ion interaction : 0.212525E+01 0.287196E-01 + structure factors : 0.116564E+00 0.157518E-02 + phase factors : 0.641346E-04 0.866684E-06 + masking and packing : 0.360804E+00 0.487572E-02 + queue fft : 0.344388E+01 0.465390E-01 + queue fft (serial) : 0.184119E+01 0.248809E-01 + queue fft (message passing): 0.130390E+01 0.176203E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 67 -208.85897173 -1.7D-03 0.47660 0.18408 0.00037 0.00141 5446.4 + ok ok + + Forcing step in negative mode 1 eval=-1.1D+01 grad= 9.4D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.72 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99976019662992 47.99999999999999 2.3980337007856178E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.593 -0.124 0.806 > + a2=< -0.060 10.981 0.028 > + a3=< -1.322 -0.023 9.981 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.643 b= 10.981 c= 10.068 + alpha= 89.944 beta= 90.575 gamma= 91.364 + omega= 734.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62559186 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088625700E+03 -0.95677E-03 0.19490E+00 + 20 -0.2088643497E+03 -0.14893E-04 0.58244E-04 + 30 -0.2088643784E+03 -0.29887E-06 0.49819E-06 + 40 -0.2088643790E+03 -0.76875E-08 0.15198E-07 + 50 -0.2088643790E+03 -0.83401E-09 0.32043E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088643790E+03 ( -0.99459E+01/ion) + total orbital energy: 0.2223209057E+02 ( 0.46317E+00/electron) + hartree energy : 0.4702302805E+02 ( 0.97965E+00/electron) + exc-corr energy : -0.5250541007E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1994733804E+03 ( -0.94987E+01/ion) + + kinetic (planewave) : 0.1480392471E+03 ( 0.30842E+01/electron) + V_local (planewave) : -0.1476989649E+03 ( -0.30771E+01/electron) + V_nl (planewave) : -0.4248898805E+01 ( -0.88519E-01/electron) + V_Coul (planewave) : 0.9404605610E+02 ( 0.19593E+01/electron) + V_xc. (planewave) : -0.6790534896E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8498229962E+00 + + orbital energies: + 0.6243598E+00 ( 16.990eV) + 0.6059957E+00 ( 16.490eV) + 0.5827783E+00 ( 15.858eV) + 0.5811961E+00 ( 15.815eV) + 0.5528385E+00 ( 15.044eV) + 0.5287863E+00 ( 14.389eV) + 0.5239482E+00 ( 14.257eV) + 0.5211487E+00 ( 14.181eV) + 0.5027556E+00 ( 13.681eV) + 0.4970315E+00 ( 13.525eV) + 0.4750252E+00 ( 12.926eV) + 0.4637809E+00 ( 12.620eV) + 0.4510991E+00 ( 12.275eV) + 0.4253452E+00 ( 11.574eV) + 0.4239448E+00 ( 11.536eV) + 0.4084550E+00 ( 11.115eV) + 0.3990294E+00 ( 10.858eV) + 0.3906196E+00 ( 10.629eV) + 0.3878619E+00 ( 10.554eV) + 0.3638831E+00 ( 9.902eV) + 0.3425515E+00 ( 9.321eV) + 0.3307915E+00 ( 9.001eV) + 0.3086753E+00 ( 8.400eV) + 0.3054661E+00 ( 8.312eV) + 0.3054335E+00 ( 8.311eV) + 0.2991152E+00 ( 8.139eV) + 0.2785630E+00 ( 7.580eV) + 0.2590692E+00 ( 7.050eV) + 0.2516901E+00 ( 6.849eV) + 0.2125724E+00 ( 5.784eV) + 0.2069656E+00 ( 5.632eV) + 0.1846383E+00 ( 5.024eV) + 0.1828868E+00 ( 4.977eV) + 0.1596166E+00 ( 4.343eV) + 0.1515212E+00 ( 4.123eV) + 0.1024176E+00 ( 2.787eV) + -0.4629490E-01 ( -1.260eV) + -0.8097944E-01 ( -2.204eV) + -0.1195427E+00 ( -3.253eV) + -0.1486069E+00 ( -4.044eV) + -0.1719292E+00 ( -4.678eV) + -0.1746753E+00 ( -4.753eV) + -0.1913978E+00 ( -5.208eV) + -0.2319909E+00 ( -6.313eV) + -0.2649736E+00 ( -7.210eV) + -0.3032364E+00 ( -8.252eV) + -0.3260686E+00 ( -8.873eV) + -0.4161159E+00 ( -11.323eV) + + Total PSPW energy : -0.2088643790E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305676E+01 + main loop : 0.168476E+02 + epilogue : 0.367041E-01 + total : 0.199411E+02 + cputime/step: 0.163569E+00 ( 103 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.126131E+00 0.122458E-02 + dot products : 0.362326E+01 0.351773E-01 + geodesic : 0.333236E+01 0.323530E-01 + ffm_dgemm : 0.572838E+00 0.556153E-02 + fmf_dgemm : 0.230891E+01 0.224166E-01 + m_diagonalize : 0.534222E-01 0.518662E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363191E+00 0.352613E-02 + local pseudopotentials : 0.591993E-03 0.574751E-05 + non-local pseudopotentials : 0.440119E+01 0.427300E-01 + hartree potentials : 0.165002E-01 0.160196E-03 + ion-ion interaction : 0.147438E+01 0.143144E-01 + structure factors : 0.128903E+00 0.125149E-02 + phase factors : 0.550747E-04 0.534706E-06 + masking and packing : 0.460418E+00 0.447007E-02 + queue fft : 0.471946E+01 0.458200E-01 + queue fft (serial) : 0.254050E+01 0.246651E-01 + queue fft (message passing): 0.176640E+01 0.171496E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:22 2011 <<< + Line search: + step= 0.72 grad=-5.0D-02 hess= 5.9D-02 energy= -208.864379 mode=downhill + new step= 0.42 predicted energy= -208.869567 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.596 -0.120 0.804 > + a2=< -0.058 10.981 0.026 > + a3=< -1.324 -0.027 9.984 > + reciprocal: b1=< 0.937 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.646 b= 10.982 c= 10.071 + alpha= 89.979 beta= 90.606 gamma= 91.315 + omega= 734.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62580612 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088624985E+03 -0.16963E-03 0.32752E-01 + 20 -0.2088628162E+03 -0.26431E-05 0.10258E-04 + 30 -0.2088628212E+03 -0.51416E-07 0.88514E-07 + 40 -0.2088628213E+03 -0.12627E-08 0.23527E-08 + 50 -0.2088628213E+03 -0.91102E-09 0.39953E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088628213E+03 ( -0.99458E+01/ion) + total orbital energy: 0.2210485404E+02 ( 0.46052E+00/electron) + hartree energy : 0.4725288337E+02 ( 0.98444E+00/electron) + exc-corr energy : -0.5250796777E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1991161827E+03 ( -0.94817E+01/ion) + + kinetic (planewave) : 0.1480509765E+03 ( 0.30844E+01/electron) + V_local (planewave) : -0.1482893635E+03 ( -0.30894E+01/electron) + V_nl (planewave) : -0.4253167280E+01 ( -0.88608E-01/electron) + V_Coul (planewave) : 0.9450576675E+02 ( 0.19689E+01/electron) + V_xc. (planewave) : -0.6790935843E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8506943043E+00 + + orbital energies: + 0.6233386E+00 ( 16.962eV) + 0.6050349E+00 ( 16.464eV) + 0.5785733E+00 ( 15.744eV) + 0.5769817E+00 ( 15.701eV) + 0.5516450E+00 ( 15.011eV) + 0.5287924E+00 ( 14.389eV) + 0.5221608E+00 ( 14.209eV) + 0.5196068E+00 ( 14.139eV) + 0.5011164E+00 ( 13.636eV) + 0.4951891E+00 ( 13.475eV) + 0.4737317E+00 ( 12.891eV) + 0.4633018E+00 ( 12.607eV) + 0.4519843E+00 ( 12.299eV) + 0.4241975E+00 ( 11.543eV) + 0.4223383E+00 ( 11.492eV) + 0.4086098E+00 ( 11.119eV) + 0.3969380E+00 ( 10.801eV) + 0.3914225E+00 ( 10.651eV) + 0.3885912E+00 ( 10.574eV) + 0.3639864E+00 ( 9.905eV) + 0.3413202E+00 ( 9.288eV) + 0.3306157E+00 ( 8.997eV) + 0.3111382E+00 ( 8.467eV) + 0.3051414E+00 ( 8.303eV) + 0.3014306E+00 ( 8.202eV) + 0.2986255E+00 ( 8.126eV) + 0.2771398E+00 ( 7.541eV) + 0.2588374E+00 ( 7.043eV) + 0.2509537E+00 ( 6.829eV) + 0.2132063E+00 ( 5.802eV) + 0.2070792E+00 ( 5.635eV) + 0.1841624E+00 ( 5.011eV) + 0.1810769E+00 ( 4.927eV) + 0.1549486E+00 ( 4.216eV) + 0.1471795E+00 ( 4.005eV) + 0.9792026E-01 ( 2.665eV) + -0.4757492E-01 ( -1.295eV) + -0.8251588E-01 ( -2.245eV) + -0.1216110E+00 ( -3.309eV) + -0.1508073E+00 ( -4.104eV) + -0.1751293E+00 ( -4.766eV) + -0.1771658E+00 ( -4.821eV) + -0.1915867E+00 ( -5.213eV) + -0.2303318E+00 ( -6.268eV) + -0.2663617E+00 ( -7.248eV) + -0.3055489E+00 ( -8.314eV) + -0.3280747E+00 ( -8.927eV) + -0.4191813E+00 ( -11.407eV) + + Total PSPW energy : -0.2088628213E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304717E+01 + main loop : 0.147405E+02 + epilogue : 0.359311E-01 + total : 0.178236E+02 + cputime/step: 0.155163E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114974E+00 0.121025E-02 + dot products : 0.289151E+01 0.304369E-01 + geodesic : 0.274074E+01 0.288499E-01 + ffm_dgemm : 0.497605E+00 0.523795E-02 + fmf_dgemm : 0.207557E+01 0.218482E-01 + m_diagonalize : 0.467405E-01 0.492006E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334738E+00 0.352355E-02 + local pseudopotentials : 0.579119E-03 0.609599E-05 + non-local pseudopotentials : 0.374274E+01 0.393973E-01 + hartree potentials : 0.139074E-01 0.146394E-03 + ion-ion interaction : 0.147496E+01 0.155259E-01 + structure factors : 0.117774E+00 0.123973E-02 + phase factors : 0.638962E-04 0.672591E-06 + masking and packing : 0.415509E+00 0.437378E-02 + queue fft : 0.428422E+01 0.450970E-01 + queue fft (serial) : 0.235546E+01 0.247943E-01 + queue fft (message passing): 0.157547E+01 0.165839E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:40 2011 <<< +warning: line search expected E= -208.869567 found E= -208.862821 Backtracking to alpha= 0.72 + + -------- + Step 68 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05209777 5.30879072 3.18791211 + 2 Si 14.0000 4.15821013 5.52585887 7.62604009 + 3 Si 14.0000 1.16868799 9.70567606 4.48476415 + 4 Si 14.0000 4.04161991 1.12897353 6.32918805 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.81628464 7.82024344 9.01296162 + 7 Mg 12.0000 4.39402326 3.01440615 1.80099058 + 8 O 8.0000 1.03053362 8.26712054 1.92589396 + 9 O 8.0000 4.17977428 2.56752905 8.88805824 + 10 O 8.0000 3.66149366 6.68417723 4.26435532 + 11 O 8.0000 1.54881424 4.15047236 6.54959688 + 12 O 8.0000 1.61804810 4.42602088 0.32394534 + 13 O 8.0000 3.59225980 6.40862871 10.49000686 + 14 O 8.0000 1.68951501 1.41530050 2.81508687 + 15 O 8.0000 3.52079289 9.41934909 7.99886533 + 16 O 8.0000 4.43447099 10.47926661 3.86319499 + 17 O 8.0000 0.77583691 0.35538298 6.95075721 + 18 O 8.0000 -0.02066830 7.27921697 5.83993671 + 19 O 8.0000 5.23097619 3.55543262 4.97401549 + 20 H 1.0000 4.71283380 7.97548824 3.55302709 + 21 H 1.0000 0.49747410 2.85916135 7.26092511 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.593 -0.124 0.806 > + a2=< -0.060 10.981 0.028 > + a3=< -1.322 -0.023 9.981 > + a= 6.643 b= 10.981 c= 10.068 + alpha= 89.944 beta= 90.575 gamma= 91.364 + omega= 734.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995687419589 48.00000000000000 4.3125804111809884E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.593 -0.124 0.806 > + a2=< -0.060 10.981 0.028 > + a3=< -1.322 -0.023 9.981 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.643 b= 10.981 c= 10.068 + alpha= 89.944 beta= 90.575 gamma= 91.364 + omega= 734.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62559186 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088640708E+03 -0.16338E-03 0.32780E-01 + 20 -0.2088643741E+03 -0.25277E-05 0.99557E-05 + 30 -0.2088643789E+03 -0.50170E-07 0.84387E-07 + 40 -0.2088643790E+03 -0.12917E-08 0.24623E-08 + 50 -0.2088643790E+03 -0.94916E-09 0.46474E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088643790E+03 ( -0.99459E+01/ion) + total orbital energy: 0.2223208983E+02 ( 0.46317E+00/electron) + hartree energy : 0.4702302739E+02 ( 0.97965E+00/electron) + exc-corr energy : -0.5250541021E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1994733804E+03 ( -0.94987E+01/ion) + + kinetic (planewave) : 0.1480392484E+03 ( 0.30842E+01/electron) + V_local (planewave) : -0.1476989687E+03 ( -0.30771E+01/electron) + V_nl (planewave) : -0.4248895451E+01 ( -0.88519E-01/electron) + V_Coul (planewave) : 0.9404605478E+02 ( 0.19593E+01/electron) + V_xc. (planewave) : -0.6790534919E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8498230025E+00 + + orbital energies: + 0.6243598E+00 ( 16.990eV) + 0.6059956E+00 ( 16.490eV) + 0.5827783E+00 ( 15.858eV) + 0.5811960E+00 ( 15.815eV) + 0.5528385E+00 ( 15.044eV) + 0.5287862E+00 ( 14.389eV) + 0.5239481E+00 ( 14.257eV) + 0.5211488E+00 ( 14.181eV) + 0.5027555E+00 ( 13.681eV) + 0.4970315E+00 ( 13.525eV) + 0.4750252E+00 ( 12.926eV) + 0.4637810E+00 ( 12.620eV) + 0.4510991E+00 ( 12.275eV) + 0.4253452E+00 ( 11.574eV) + 0.4239448E+00 ( 11.536eV) + 0.4084548E+00 ( 11.115eV) + 0.3990294E+00 ( 10.858eV) + 0.3906198E+00 ( 10.629eV) + 0.3878619E+00 ( 10.554eV) + 0.3638831E+00 ( 9.902eV) + 0.3425515E+00 ( 9.321eV) + 0.3307915E+00 ( 9.001eV) + 0.3086754E+00 ( 8.400eV) + 0.3054660E+00 ( 8.312eV) + 0.3054335E+00 ( 8.311eV) + 0.2991153E+00 ( 8.139eV) + 0.2785629E+00 ( 7.580eV) + 0.2590692E+00 ( 7.050eV) + 0.2516902E+00 ( 6.849eV) + 0.2125723E+00 ( 5.784eV) + 0.2069657E+00 ( 5.632eV) + 0.1846383E+00 ( 5.024eV) + 0.1828867E+00 ( 4.977eV) + 0.1596166E+00 ( 4.343eV) + 0.1515212E+00 ( 4.123eV) + 0.1024176E+00 ( 2.787eV) + -0.4629487E-01 ( -1.260eV) + -0.8097964E-01 ( -2.204eV) + -0.1195428E+00 ( -3.253eV) + -0.1486068E+00 ( -4.044eV) + -0.1719291E+00 ( -4.678eV) + -0.1746752E+00 ( -4.753eV) + -0.1913979E+00 ( -5.208eV) + -0.2319908E+00 ( -6.313eV) + -0.2649738E+00 ( -7.210eV) + -0.3032365E+00 ( -8.252eV) + -0.3260685E+00 ( -8.873eV) + -0.4161159E+00 ( -11.323eV) + + Total PSPW energy : -0.2088643790E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01274 -0.01214 -0.00556 ) + 2 Si ( -0.01274 0.01214 0.00556 ) + 3 Si ( 0.00685 0.00933 -0.02002 ) + 4 Si ( -0.00685 -0.00933 0.02002 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00340 -0.04355 -0.01432 ) + 7 Mg ( -0.00340 0.04355 0.01432 ) + 8 O ( -0.02470 -0.01185 -0.02648 ) + 9 O ( 0.02470 0.01185 0.02648 ) + 10 O ( -0.02231 0.02469 0.05148 ) + 11 O ( 0.02231 -0.02469 -0.05148 ) + 12 O ( 0.00392 0.00860 0.02465 ) + 13 O ( -0.00392 -0.00860 -0.02465 ) + 14 O ( -0.02398 -0.01753 -0.02843 ) + 15 O ( 0.02398 0.01753 0.02843 ) + 16 O ( 0.03723 -0.02969 -0.00591 ) + 17 O ( -0.03723 0.02969 0.00591 ) + 18 O ( 0.00329 0.03073 -0.00244 ) + 19 O ( -0.00329 -0.03073 0.00244 ) + 20 H ( 0.00166 -0.00901 -0.02493 ) + 21 H ( -0.00166 0.00901 0.02493 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.170616E+00 + |F|/nion = 0.812455E-02 + max|Fatom|= 0.613005E-01 ( 3.152eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06599 0.06542 -0.02422 ) + ( 0.10104 0.00899 -0.03415 ) + ( -0.00808 -0.02349 0.10206 ) + =================================================== + |S| = 0.17807E+00 + pressure = 0.590E-01 au + = 0.174E+02 Mbar + = 0.174E+04 GPa + = 0.171E+08 atm + + + dE/da = 0.06263 + dE/db = 0.00857 + dE/dc = 0.10443 + dE/dalpha = 0.34351 + dE/dbeta = 0.10862 + dE/dgamma = -0.67881 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305763E+01 + main loop : 0.197216E+02 + epilogue : 0.372531E-01 + total : 0.228165E+02 + cputime/step: 0.214365E+00 ( 92 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.140919E+00 0.153173E-02 + dot products : 0.341784E+01 0.371504E-01 + geodesic : 0.271295E+01 0.294885E-01 + ffm_dgemm : 0.507880E+00 0.552043E-02 + fmf_dgemm : 0.205001E+01 0.222827E-01 + m_diagonalize : 0.477033E-01 0.518514E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.324654E+00 0.352885E-02 + local pseudopotentials : 0.442171E-02 0.480621E-04 + non-local pseudopotentials : 0.442204E+01 0.480656E-01 + hartree potentials : 0.149291E-01 0.162272E-03 + ion-ion interaction : 0.242176E+01 0.263234E-01 + structure factors : 0.140676E+00 0.152909E-02 + phase factors : 0.619888E-04 0.673792E-06 + masking and packing : 0.430005E+00 0.467397E-02 + queue fft : 0.423093E+01 0.459883E-01 + queue fft (serial) : 0.227840E+01 0.247652E-01 + queue fft (message passing): 0.158389E+01 0.172162E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 68 -208.86437901 -5.4D-03 0.54274 0.19751 0.00719 0.02977 5507.0 + + + Forcing step in negative mode 1 eval=-1.1D+01 grad= 1.0D-01 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971957411447 48.00000000000000 2.8042588553489622E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.581 -0.139 0.835 > + a2=< -0.069 10.976 0.033 > + a3=< -1.313 -0.012 9.972 > + reciprocal: b1=< 0.939 0.005 0.124 > + b2=< 0.012 0.573 0.002 > + b3=< -0.079 -0.002 0.620 > + lattice: a= 6.635 b= 10.976 c= 10.058 + alpha= 89.848 beta= 90.270 gamma= 91.535 + omega= 732.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62531291 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088596531E+03 -0.57409E-04 0.95484E-02 + 20 -0.2088597586E+03 -0.10787E-05 0.31287E-05 + 30 -0.2088597608E+03 -0.18406E-07 0.52860E-07 + 40 -0.2088597608E+03 -0.62056E-09 0.65355E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088597608E+03 ( -0.99457E+01/ion) + total orbital energy: 0.2236672667E+02 ( 0.46597E+00/electron) + hartree energy : 0.4682744655E+02 ( 0.97557E+00/electron) + exc-corr energy : -0.5253273477E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.1998065689E+03 ( -0.95146E+01/ion) + + kinetic (planewave) : 0.1481403251E+03 ( 0.30863E+01/electron) + V_local (planewave) : -0.1472326468E+03 ( -0.30673E+01/electron) + V_nl (planewave) : -0.4255581955E+01 ( -0.88658E-01/electron) + V_Coul (planewave) : 0.9365489310E+02 ( 0.19511E+01/electron) + V_xc. (planewave) : -0.6794026277E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8490166222E+00 + + orbital energies: + 0.6251371E+00 ( 17.011eV) + 0.6070334E+00 ( 16.518eV) + 0.5846131E+00 ( 15.908eV) + 0.5838393E+00 ( 15.887eV) + 0.5545120E+00 ( 15.089eV) + 0.5296348E+00 ( 14.412eV) + 0.5255182E+00 ( 14.300eV) + 0.5218488E+00 ( 14.200eV) + 0.5051588E+00 ( 13.746eV) + 0.4994493E+00 ( 13.591eV) + 0.4753776E+00 ( 12.936eV) + 0.4647514E+00 ( 12.647eV) + 0.4525709E+00 ( 12.315eV) + 0.4271183E+00 ( 11.623eV) + 0.4251531E+00 ( 11.569eV) + 0.4104122E+00 ( 11.168eV) + 0.4027623E+00 ( 10.960eV) + 0.3915979E+00 ( 10.656eV) + 0.3882474E+00 ( 10.565eV) + 0.3652345E+00 ( 9.939eV) + 0.3443614E+00 ( 9.371eV) + 0.3315253E+00 ( 9.021eV) + 0.3082259E+00 ( 8.387eV) + 0.3081364E+00 ( 8.385eV) + 0.3062022E+00 ( 8.332eV) + 0.3008435E+00 ( 8.186eV) + 0.2796207E+00 ( 7.609eV) + 0.2603028E+00 ( 7.083eV) + 0.2522927E+00 ( 6.865eV) + 0.2130436E+00 ( 5.797eV) + 0.2070654E+00 ( 5.635eV) + 0.1863123E+00 ( 5.070eV) + 0.1847831E+00 ( 5.028eV) + 0.1620326E+00 ( 4.409eV) + 0.1541885E+00 ( 4.196eV) + 0.1042705E+00 ( 2.837eV) + -0.4557730E-01 ( -1.240eV) + -0.7873940E-01 ( -2.143eV) + -0.1179272E+00 ( -3.209eV) + -0.1472336E+00 ( -4.006eV) + -0.1716136E+00 ( -4.670eV) + -0.1731339E+00 ( -4.711eV) + -0.1894992E+00 ( -5.157eV) + -0.2325284E+00 ( -6.327eV) + -0.2632672E+00 ( -7.164eV) + -0.3000224E+00 ( -8.164eV) + -0.3257476E+00 ( -8.864eV) + -0.4145243E+00 ( -11.280eV) + + Total PSPW energy : -0.2088597608E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305980E+01 + main loop : 0.142883E+02 + epilogue : 0.382562E-01 + total : 0.173864E+02 + cputime/step: 0.160543E+00 ( 89 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.109358E+00 0.122875E-02 + dot products : 0.289865E+01 0.325692E-01 + geodesic : 0.264552E+01 0.297250E-01 + ffm_dgemm : 0.469135E+00 0.527118E-02 + fmf_dgemm : 0.207766E+01 0.233445E-01 + m_diagonalize : 0.448177E-01 0.503570E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.313581E+00 0.352338E-02 + local pseudopotentials : 0.594854E-03 0.668376E-05 + non-local pseudopotentials : 0.383192E+01 0.430553E-01 + hartree potentials : 0.142374E-01 0.159971E-03 + ion-ion interaction : 0.117984E+01 0.132567E-01 + structure factors : 0.107664E+00 0.120971E-02 + phase factors : 0.689030E-04 0.774191E-06 + masking and packing : 0.403020E+00 0.452832E-02 + queue fft : 0.413061E+01 0.464113E-01 + queue fft (serial) : 0.221323E+01 0.248677E-01 + queue fft (message passing): 0.156546E+01 0.175894E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:20 2011 <<< + Line search: + step= 1.00 grad=-1.3D-02 hess= 1.8D-02 energy= -208.859761 mode=bracket + new step= 0.37 predicted energy= -208.866818 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995669539474 48.00000000000000 4.3304605256366813E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.588 -0.130 0.816 > + a2=< -0.063 10.979 0.030 > + a3=< -1.318 -0.019 9.977 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.077 -0.002 0.620 > + lattice: a= 6.640 b= 10.979 c= 10.064 + alpha= 89.908 beta= 90.462 gamma= 91.428 + omega= 733.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62548558 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088542580E+03 -0.23756E-04 0.37824E-02 + 20 -0.2088543014E+03 -0.45667E-06 0.13036E-05 + 30 -0.2088543023E+03 -0.77904E-08 0.22770E-07 + 40 -0.2088543023E+03 -0.68300E-09 0.23520E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088543023E+03 ( -0.99454E+01/ion) + total orbital energy: 0.2228322567E+02 ( 0.46423E+00/electron) + hartree energy : 0.4694262560E+02 ( 0.97797E+00/electron) + exc-corr energy : -0.5251400247E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1995971392E+03 ( -0.95046E+01/ion) + + kinetic (planewave) : 0.1480572286E+03 ( 0.30845E+01/electron) + V_local (planewave) : -0.1475016042E+03 ( -0.30730E+01/electron) + V_nl (planewave) : -0.4241410587E+01 ( -0.88363E-01/electron) + V_Coul (planewave) : 0.9388525120E+02 ( 0.19559E+01/electron) + V_xc. (planewave) : -0.6791623932E+02 ( -0.14149E+01/electron) + Virial Coefficient : -0.8494958613E+00 + + orbital energies: + 0.6245573E+00 ( 16.995eV) + 0.6064019E+00 ( 16.501eV) + 0.5835615E+00 ( 15.880eV) + 0.5823494E+00 ( 15.847eV) + 0.5533888E+00 ( 15.059eV) + 0.5293059E+00 ( 14.403eV) + 0.5244425E+00 ( 14.271eV) + 0.5215089E+00 ( 14.191eV) + 0.5037040E+00 ( 13.707eV) + 0.4981164E+00 ( 13.555eV) + 0.4751303E+00 ( 12.929eV) + 0.4641830E+00 ( 12.631eV) + 0.4517711E+00 ( 12.293eV) + 0.4260470E+00 ( 11.593eV) + 0.4243867E+00 ( 11.548eV) + 0.4093287E+00 ( 11.138eV) + 0.4004394E+00 ( 10.897eV) + 0.3911565E+00 ( 10.644eV) + 0.3879777E+00 ( 10.557eV) + 0.3644425E+00 ( 9.917eV) + 0.3432793E+00 ( 9.341eV) + 0.3312487E+00 ( 9.014eV) + 0.3084095E+00 ( 8.392eV) + 0.3064353E+00 ( 8.339eV) + 0.3057809E+00 ( 8.321eV) + 0.2998655E+00 ( 8.160eV) + 0.2788848E+00 ( 7.589eV) + 0.2595492E+00 ( 7.063eV) + 0.2520221E+00 ( 6.858eV) + 0.2127892E+00 ( 5.790eV) + 0.2069471E+00 ( 5.631eV) + 0.1852030E+00 ( 5.040eV) + 0.1835413E+00 ( 4.994eV) + 0.1604829E+00 ( 4.367eV) + 0.1525112E+00 ( 4.150eV) + 0.1030256E+00 ( 2.803eV) + -0.4606244E-01 ( -1.253eV) + -0.8016595E-01 ( -2.181eV) + -0.1189720E+00 ( -3.237eV) + -0.1481619E+00 ( -4.032eV) + -0.1718923E+00 ( -4.677eV) + -0.1741996E+00 ( -4.740eV) + -0.1907720E+00 ( -5.191eV) + -0.2322347E+00 ( -6.319eV) + -0.2643726E+00 ( -7.194eV) + -0.3021128E+00 ( -8.221eV) + -0.3260351E+00 ( -8.872eV) + -0.4155803E+00 ( -11.309eV) + + Total PSPW energy : -0.2088543023E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305713E+01 + main loop : 0.122606E+02 + epilogue : 0.383010E-01 + total : 0.153560E+02 + cputime/step: 0.151365E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.996275E-01 0.122997E-02 + dot products : 0.235130E+01 0.290283E-01 + geodesic : 0.218814E+01 0.270141E-01 + ffm_dgemm : 0.438198E+00 0.540985E-02 + fmf_dgemm : 0.178498E+01 0.220368E-01 + m_diagonalize : 0.423160E-01 0.522419E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285704E+00 0.352721E-02 + local pseudopotentials : 0.578880E-03 0.714667E-05 + non-local pseudopotentials : 0.310082E+01 0.382817E-01 + hartree potentials : 0.125897E-01 0.155428E-03 + ion-ion interaction : 0.118033E+01 0.145720E-01 + structure factors : 0.961504E-01 0.118704E-02 + phase factors : 0.588894E-04 0.727029E-06 + masking and packing : 0.361855E+00 0.446734E-02 + queue fft : 0.365610E+01 0.451371E-01 + queue fft (serial) : 0.200382E+01 0.247385E-01 + queue fft (message passing): 0.134604E+01 0.166178E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.591 -0.125 0.808 > + a2=< -0.061 10.981 0.028 > + a3=< -1.321 -0.022 9.980 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.642 b= 10.981 c= 10.067 + alpha= 89.935 beta= 90.546 gamma= 91.380 + omega= 734.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1690 waves 1690 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556496 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088526045E+03 -0.45961E-05 0.73556E-03 + 20 -0.2088526129E+03 -0.90653E-07 0.25556E-06 + 30 -0.2088526131E+03 -0.16124E-08 0.45277E-08 + 40 -0.2088526131E+03 -0.73634E-09 0.14648E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088526131E+03 ( -0.99454E+01/ion) + total orbital energy: 0.2224647061E+02 ( 0.46347E+00/electron) + hartree energy : 0.4699466874E+02 ( 0.97906E+00/electron) + exc-corr energy : -0.5250588192E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1995043639E+03 ( -0.95002E+01/ion) + + kinetic (planewave) : 0.1480220599E+03 ( 0.30838E+01/electron) + V_local (planewave) : -0.1476240775E+03 ( -0.30755E+01/electron) + V_nl (planewave) : -0.4235018425E+01 ( -0.88230E-01/electron) + V_Coul (planewave) : 0.9398933748E+02 ( 0.19581E+01/electron) + V_xc. (planewave) : -0.6790583083E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8497084109E+00 + + orbital energies: + 0.6241998E+00 ( 16.985eV) + 0.6061329E+00 ( 16.494eV) + 0.5829891E+00 ( 15.864eV) + 0.5816140E+00 ( 15.827eV) + 0.5528872E+00 ( 15.045eV) + 0.5291878E+00 ( 14.400eV) + 0.5239856E+00 ( 14.258eV) + 0.5212777E+00 ( 14.185eV) + 0.5030459E+00 ( 13.689eV) + 0.4975926E+00 ( 13.540eV) + 0.4749424E+00 ( 12.924eV) + 0.4639237E+00 ( 12.624eV) + 0.4512694E+00 ( 12.280eV) + 0.4255670E+00 ( 11.580eV) + 0.4240760E+00 ( 11.540eV) + 0.4088946E+00 ( 11.127eV) + 0.3993948E+00 ( 10.868eV) + 0.3909398E+00 ( 10.638eV) + 0.3878488E+00 ( 10.554eV) + 0.3640318E+00 ( 9.906eV) + 0.3427480E+00 ( 9.327eV) + 0.3310728E+00 ( 9.009eV) + 0.3085931E+00 ( 8.397eV) + 0.3057356E+00 ( 8.320eV) + 0.3056559E+00 ( 8.317eV) + 0.2994133E+00 ( 8.148eV) + 0.2786276E+00 ( 7.582eV) + 0.2592645E+00 ( 7.055eV) + 0.2519513E+00 ( 6.856eV) + 0.2126623E+00 ( 5.787eV) + 0.2068829E+00 ( 5.630eV) + 0.1847797E+00 ( 5.028eV) + 0.1830433E+00 ( 4.981eV) + 0.1597956E+00 ( 4.348eV) + 0.1518667E+00 ( 4.133eV) + 0.1025617E+00 ( 2.791eV) + -0.4631013E-01 ( -1.260eV) + -0.8080930E-01 ( -2.199eV) + -0.1194356E+00 ( -3.250eV) + -0.1485793E+00 ( -4.043eV) + -0.1719957E+00 ( -4.680eV) + -0.1746480E+00 ( -4.752eV) + -0.1913080E+00 ( -5.206eV) + -0.2321163E+00 ( -6.316eV) + -0.2648434E+00 ( -7.207eV) + -0.3030012E+00 ( -8.245eV) + -0.3261360E+00 ( -8.875eV) + -0.4160370E+00 ( -11.321eV) + + Total PSPW energy : -0.2088526131E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304471E+01 + main loop : 0.122476E+02 + epilogue : 0.378680E-01 + total : 0.153302E+02 + cputime/step: 0.170106E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.895000E-01 0.124305E-02 + dot products : 0.251603E+01 0.349449E-01 + geodesic : 0.226359E+01 0.314388E-01 + ffm_dgemm : 0.398876E+00 0.553994E-02 + fmf_dgemm : 0.173134E+01 0.240464E-01 + m_diagonalize : 0.380900E-01 0.529028E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253712E+00 0.352378E-02 + local pseudopotentials : 0.562906E-03 0.781814E-05 + non-local pseudopotentials : 0.330038E+01 0.458386E-01 + hartree potentials : 0.118167E-01 0.164121E-03 + ion-ion interaction : 0.117962E+01 0.163836E-01 + structure factors : 0.983956E-01 0.136661E-02 + phase factors : 0.698566E-04 0.970231E-06 + masking and packing : 0.341960E+00 0.474944E-02 + queue fft : 0.339041E+01 0.470891E-01 + queue fft (serial) : 0.179153E+01 0.248823E-01 + queue fft (message passing): 0.130173E+01 0.180796E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.594 -0.122 0.803 > + a2=< -0.060 10.982 0.027 > + a3=< -1.323 -0.024 9.982 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.643 b= 10.982 c= 10.069 + alpha= 89.953 beta= 90.603 gamma= 91.348 + omega= 734.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62561898 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088677241E+03 -0.26740E-05 0.34542E-03 + 20 -0.2088677289E+03 -0.48309E-07 0.14625E-06 + 30 -0.2088677290E+03 -0.84039E-09 0.22483E-08 + 40 -0.2088677290E+03 -0.41754E-09 0.27041E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088677290E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2221864059E+02 ( 0.46289E+00/electron) + hartree energy : 0.4704340256E+02 ( 0.98007E+00/electron) + exc-corr energy : -0.5250340777E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.1994423681E+03 ( -0.94973E+01/ion) + + kinetic (planewave) : 0.1480369333E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1477499289E+03 ( -0.30781E+01/electron) + V_nl (planewave) : -0.4252360096E+01 ( -0.88591E-01/electron) + V_Coul (planewave) : 0.9408680512E+02 ( 0.19601E+01/electron) + V_xc. (planewave) : -0.6790280881E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8499115045E+00 + + orbital energies: + 0.6242567E+00 ( 16.987eV) + 0.6059978E+00 ( 16.490eV) + 0.5826422E+00 ( 15.855eV) + 0.5811028E+00 ( 15.813eV) + 0.5528023E+00 ( 15.043eV) + 0.5287195E+00 ( 14.387eV) + 0.5237849E+00 ( 14.253eV) + 0.5209923E+00 ( 14.177eV) + 0.5023560E+00 ( 13.670eV) + 0.4968839E+00 ( 13.521eV) + 0.4749220E+00 ( 12.923eV) + 0.4634792E+00 ( 12.612eV) + 0.4509849E+00 ( 12.272eV) + 0.4251867E+00 ( 11.570eV) + 0.4237520E+00 ( 11.531eV) + 0.4082615E+00 ( 11.109eV) + 0.3986781E+00 ( 10.849eV) + 0.3905451E+00 ( 10.627eV) + 0.3877723E+00 ( 10.552eV) + 0.3637598E+00 ( 9.898eV) + 0.3423678E+00 ( 9.316eV) + 0.3307400E+00 ( 9.000eV) + 0.3087748E+00 ( 8.402eV) + 0.3054167E+00 ( 8.311eV) + 0.3049977E+00 ( 8.299eV) + 0.2988147E+00 ( 8.131eV) + 0.2784202E+00 ( 7.576eV) + 0.2589725E+00 ( 7.047eV) + 0.2517104E+00 ( 6.849eV) + 0.2125006E+00 ( 5.782eV) + 0.2069243E+00 ( 5.631eV) + 0.1844577E+00 ( 5.019eV) + 0.1826701E+00 ( 4.971eV) + 0.1593939E+00 ( 4.337eV) + 0.1511810E+00 ( 4.114eV) + 0.1022170E+00 ( 2.781eV) + -0.4645839E-01 ( -1.264eV) + -0.8114249E-01 ( -2.208eV) + -0.1196483E+00 ( -3.256eV) + -0.1487607E+00 ( -4.048eV) + -0.1719282E+00 ( -4.678eV) + -0.1747807E+00 ( -4.756eV) + -0.1915366E+00 ( -5.212eV) + -0.2319354E+00 ( -6.311eV) + -0.2650819E+00 ( -7.213eV) + -0.3035263E+00 ( -8.259eV) + -0.3260828E+00 ( -8.873eV) + -0.4162373E+00 ( -11.326eV) + + Total PSPW energy : -0.2088677290E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304971E+01 + main loop : 0.123049E+02 + epilogue : 0.371420E-01 + total : 0.153917E+02 + cputime/step: 0.168560E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.926030E-01 0.126853E-02 + dot products : 0.255358E+01 0.349806E-01 + geodesic : 0.226204E+01 0.309868E-01 + ffm_dgemm : 0.389319E+00 0.533314E-02 + fmf_dgemm : 0.165535E+01 0.226761E-01 + m_diagonalize : 0.369666E-01 0.506391E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257362E+00 0.352550E-02 + local pseudopotentials : 0.597954E-03 0.819115E-05 + non-local pseudopotentials : 0.328257E+01 0.449667E-01 + hartree potentials : 0.122392E-01 0.167661E-03 + ion-ion interaction : 0.118066E+01 0.161734E-01 + structure factors : 0.997722E-01 0.136674E-02 + phase factors : 0.610352E-04 0.836098E-06 + masking and packing : 0.337713E+00 0.462621E-02 + queue fft : 0.344540E+01 0.471973E-01 + queue fft (serial) : 0.182402E+01 0.249866E-01 + queue fft (message passing): 0.132017E+01 0.180845E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.596 -0.120 0.797 > + a2=< -0.058 10.983 0.026 > + a3=< -1.324 -0.026 9.983 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.645 b= 10.983 c= 10.071 + alpha= 89.971 beta= 90.659 gamma= 91.317 + omega= 734.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62567388 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088651843E+03 -0.17686E-05 0.32859E-03 + 20 -0.2088651875E+03 -0.34777E-07 0.97255E-07 + 30 -0.2088651876E+03 -0.57886E-09 0.17167E-08 + 40 -0.2088651876E+03 -0.50815E-09 0.21297E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088651876E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2219461141E+02 ( 0.46239E+00/electron) + hartree energy : 0.4707732041E+02 ( 0.98078E+00/electron) + exc-corr energy : -0.5249770216E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1993802569E+03 ( -0.94943E+01/ion) + + kinetic (planewave) : 0.1480093445E+03 ( 0.30835E+01/electron) + V_local (planewave) : -0.1478289474E+03 ( -0.30798E+01/electron) + V_nl (planewave) : -0.4244946096E+01 ( -0.88436E-01/electron) + V_Coul (planewave) : 0.9415464082E+02 ( 0.19616E+01/electron) + V_xc. (planewave) : -0.6789548042E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8500458773E+00 + + orbital energies: + 0.6240258E+00 ( 16.981eV) + 0.6058173E+00 ( 16.485eV) + 0.5823011E+00 ( 15.845eV) + 0.5806453E+00 ( 15.800eV) + 0.5524910E+00 ( 15.034eV) + 0.5286402E+00 ( 14.385eV) + 0.5234890E+00 ( 14.245eV) + 0.5208209E+00 ( 14.172eV) + 0.5019318E+00 ( 13.658eV) + 0.4965509E+00 ( 13.512eV) + 0.4748417E+00 ( 12.921eV) + 0.4633610E+00 ( 12.609eV) + 0.4506969E+00 ( 12.264eV) + 0.4248686E+00 ( 11.561eV) + 0.4235221E+00 ( 11.525eV) + 0.4079564E+00 ( 11.101eV) + 0.3979723E+00 ( 10.829eV) + 0.3904295E+00 ( 10.624eV) + 0.3876776E+00 ( 10.549eV) + 0.3634837E+00 ( 9.891eV) + 0.3420922E+00 ( 9.309eV) + 0.3306123E+00 ( 8.996eV) + 0.3089111E+00 ( 8.406eV) + 0.3053218E+00 ( 8.308eV) + 0.3045451E+00 ( 8.287eV) + 0.2984912E+00 ( 8.122eV) + 0.2782414E+00 ( 7.571eV) + 0.2588108E+00 ( 7.043eV) + 0.2516543E+00 ( 6.848eV) + 0.2124128E+00 ( 5.780eV) + 0.2068696E+00 ( 5.629eV) + 0.1841782E+00 ( 5.012eV) + 0.1823330E+00 ( 4.962eV) + 0.1589466E+00 ( 4.325eV) + 0.1507670E+00 ( 4.103eV) + 0.1019504E+00 ( 2.774eV) + -0.4665136E-01 ( -1.269eV) + -0.8159259E-01 ( -2.220eV) + -0.1199731E+00 ( -3.265eV) + -0.1490489E+00 ( -4.056eV) + -0.1719888E+00 ( -4.680eV) + -0.1750830E+00 ( -4.764eV) + -0.1919034E+00 ( -5.222eV) + -0.2318732E+00 ( -6.310eV) + -0.2654136E+00 ( -7.222eV) + -0.3041347E+00 ( -8.276eV) + -0.3261486E+00 ( -8.875eV) + -0.4165435E+00 ( -11.335eV) + + Total PSPW energy : -0.2088651876E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304721E+01 + main loop : 0.118161E+02 + epilogue : 0.380511E-01 + total : 0.149013E+02 + cputime/step: 0.164112E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.902450E-01 0.125340E-02 + dot products : 0.238581E+01 0.331363E-01 + geodesic : 0.206041E+01 0.286168E-01 + ffm_dgemm : 0.383857E+00 0.533134E-02 + fmf_dgemm : 0.162719E+01 0.225998E-01 + m_diagonalize : 0.372543E-01 0.517421E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253645E+00 0.352285E-02 + local pseudopotentials : 0.628948E-03 0.873539E-05 + non-local pseudopotentials : 0.318533E+01 0.442407E-01 + hartree potentials : 0.114720E-01 0.159333E-03 + ion-ion interaction : 0.118049E+01 0.163956E-01 + structure factors : 0.980494E-01 0.136180E-02 + phase factors : 0.729561E-04 0.101328E-05 + masking and packing : 0.325221E+00 0.451696E-02 + queue fft : 0.333634E+01 0.463380E-01 + queue fft (serial) : 0.179143E+01 0.248810E-01 + queue fft (message passing): 0.125813E+01 0.174740E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:21 2011 <<< +warning: line search wanted E= -208.866818 found E= -208.854302 Flipped sign to alpha=-0.09 + + -------- + Step 69 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05319164 5.30848158 3.18661840 + 2 Si 14.0000 4.15814053 5.52706539 7.62498518 + 3 Si 14.0000 1.17074059 9.70484653 4.48572133 + 4 Si 14.0000 4.04059158 1.13070044 6.32588225 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.81602645 7.82054807 9.01213744 + 7 Mg 12.0000 4.39530571 3.01499890 1.79946614 + 8 O 8.0000 1.03228950 8.26844674 1.92611156 + 9 O 8.0000 4.17904267 2.56710023 8.88549202 + 10 O 8.0000 3.66288010 6.68338605 4.26273261 + 11 O 8.0000 1.54845206 4.15216093 6.54887097 + 12 O 8.0000 1.61962468 4.42696290 0.32298797 + 13 O 8.0000 3.59170748 6.40858407 10.48861560 + 14 O 8.0000 1.68918845 1.41605614 2.81442403 + 15 O 8.0000 3.52214372 9.41949083 7.99717955 + 16 O 8.0000 4.43482339 10.48089476 3.86063175 + 17 O 8.0000 0.77650878 0.35465221 6.95097183 + 18 O 8.0000 -0.01997467 7.27799099 5.83876277 + 19 O 8.0000 5.23130683 3.55755598 4.97284081 + 20 H 1.0000 4.71310100 7.97975004 3.55684981 + 21 H 1.0000 0.49823117 2.85579693 7.25475377 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.594 -0.122 0.803 > + a2=< -0.060 10.982 0.027 > + a3=< -1.323 -0.024 9.982 > + a= 6.643 b= 10.982 c= 10.069 + alpha= 89.953 beta= 90.603 gamma= 91.348 + omega= 734.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.594 -0.122 0.803 > + a2=< -0.060 10.982 0.027 > + a3=< -1.323 -0.024 9.982 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.643 b= 10.982 c= 10.069 + alpha= 89.953 beta= 90.603 gamma= 91.348 + omega= 734.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62561898 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088677257E+03 -0.17696E-05 0.32876E-03 + 20 -0.2088677289E+03 -0.34230E-07 0.96280E-07 + 30 -0.2088677290E+03 -0.57747E-09 0.16705E-08 + 40 -0.2088677290E+03 -0.37768E-09 0.19702E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088677290E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2221864806E+02 ( 0.46289E+00/electron) + hartree energy : 0.4704341030E+02 ( 0.98007E+00/electron) + exc-corr energy : -0.5250340882E+02 ( -0.10938E+01/electron) + ion-ion energy : -0.1994423681E+03 ( -0.94973E+01/ion) + + kinetic (planewave) : 0.1480369378E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1477499349E+03 ( -0.30781E+01/electron) + V_nl (planewave) : -0.4252365394E+01 ( -0.88591E-01/electron) + V_Coul (planewave) : 0.9408682061E+02 ( 0.19601E+01/electron) + V_xc. (planewave) : -0.6790281012E+02 ( -0.14146E+01/electron) + Virial Coefficient : -0.8499114587E+00 + + orbital energies: + 0.6242572E+00 ( 16.987eV) + 0.6059980E+00 ( 16.490eV) + 0.5826427E+00 ( 15.855eV) + 0.5811028E+00 ( 15.813eV) + 0.5528024E+00 ( 15.043eV) + 0.5287197E+00 ( 14.387eV) + 0.5237850E+00 ( 14.253eV) + 0.5209925E+00 ( 14.177eV) + 0.5023563E+00 ( 13.670eV) + 0.4968840E+00 ( 13.521eV) + 0.4749222E+00 ( 12.923eV) + 0.4634793E+00 ( 12.612eV) + 0.4509849E+00 ( 12.272eV) + 0.4251867E+00 ( 11.570eV) + 0.4237522E+00 ( 11.531eV) + 0.4082612E+00 ( 11.109eV) + 0.3986780E+00 ( 10.849eV) + 0.3905449E+00 ( 10.627eV) + 0.3877724E+00 ( 10.552eV) + 0.3637600E+00 ( 9.898eV) + 0.3423679E+00 ( 9.316eV) + 0.3307398E+00 ( 9.000eV) + 0.3087751E+00 ( 8.402eV) + 0.3054170E+00 ( 8.311eV) + 0.3049978E+00 ( 8.299eV) + 0.2988144E+00 ( 8.131eV) + 0.2784199E+00 ( 7.576eV) + 0.2589727E+00 ( 7.047eV) + 0.2517105E+00 ( 6.849eV) + 0.2125002E+00 ( 5.782eV) + 0.2069245E+00 ( 5.631eV) + 0.1844577E+00 ( 5.019eV) + 0.1826698E+00 ( 4.971eV) + 0.1593940E+00 ( 4.337eV) + 0.1511810E+00 ( 4.114eV) + 0.1022172E+00 ( 2.781eV) + -0.4645779E-01 ( -1.264eV) + -0.8114260E-01 ( -2.208eV) + -0.1196483E+00 ( -3.256eV) + -0.1487605E+00 ( -4.048eV) + -0.1719278E+00 ( -4.678eV) + -0.1747808E+00 ( -4.756eV) + -0.1915365E+00 ( -5.212eV) + -0.2319354E+00 ( -6.311eV) + -0.2650820E+00 ( -7.213eV) + -0.3035265E+00 ( -8.259eV) + -0.3260828E+00 ( -8.873eV) + -0.4162372E+00 ( -11.326eV) + + Total PSPW energy : -0.2088677290E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01254 -0.01111 -0.00512 ) + 2 Si ( -0.01254 0.01111 0.00512 ) + 3 Si ( 0.00628 0.00879 -0.02053 ) + 4 Si ( -0.00628 -0.00879 0.02053 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00334 -0.04332 -0.01398 ) + 7 Mg ( -0.00334 0.04332 0.01398 ) + 8 O ( -0.02184 -0.00751 -0.02610 ) + 9 O ( 0.02184 0.00751 0.02610 ) + 10 O ( -0.02166 0.02927 0.05152 ) + 11 O ( 0.02166 -0.02927 -0.05152 ) + 12 O ( 0.00076 0.00162 0.02334 ) + 13 O ( -0.00076 -0.00162 -0.02334 ) + 14 O ( -0.02409 -0.01986 -0.02791 ) + 15 O ( 0.02409 0.01986 0.02791 ) + 16 O ( 0.04160 -0.02316 -0.00457 ) + 17 O ( -0.04160 0.02316 0.00457 ) + 18 O ( 0.00073 0.02988 -0.00276 ) + 19 O ( -0.00073 -0.02988 0.00276 ) + 20 H ( 0.00152 -0.00931 -0.02485 ) + 21 H ( -0.00152 0.00931 0.02485 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.169235E+00 + |F|/nion = 0.805880E-02 + max|Fatom|= 0.630901E-01 ( 3.244eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06648 0.06516 -0.02501 ) + ( 0.10049 0.00788 -0.03471 ) + ( -0.00906 -0.02406 0.10298 ) + =================================================== + |S| = 0.17867E+00 + pressure = 0.591E-01 au + = 0.174E+02 Mbar + = 0.174E+04 GPa + = 0.172E+08 atm + + + dE/da = 0.06304 + dE/db = 0.00747 + dE/dc = 0.10545 + dE/dalpha = 0.34916 + dE/dbeta = 0.11527 + dE/dgamma = -0.67514 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305089E+01 + main loop : 0.162882E+02 + epilogue : 0.425780E-01 + total : 0.193816E+02 + cputime/step: 0.229411E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.114710E+00 0.161563E-02 + dot products : 0.253217E+01 0.356644E-01 + geodesic : 0.199832E+01 0.281454E-01 + ffm_dgemm : 0.383841E+00 0.540621E-02 + fmf_dgemm : 0.162845E+01 0.229360E-01 + m_diagonalize : 0.368514E-01 0.519034E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250757E+00 0.353179E-02 + local pseudopotentials : 0.463605E-02 0.652965E-04 + non-local pseudopotentials : 0.345207E+01 0.486207E-01 + hartree potentials : 0.116546E-01 0.164150E-03 + ion-ion interaction : 0.212749E+01 0.299646E-01 + structure factors : 0.113368E+00 0.159673E-02 + phase factors : 0.560284E-04 0.789132E-06 + masking and packing : 0.336806E+00 0.474375E-02 + queue fft : 0.331948E+01 0.467532E-01 + queue fft (serial) : 0.177517E+01 0.250023E-01 + queue fft (message passing): 0.125827E+01 0.177221E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 69 -208.86772899 -3.3D-03 0.54222 0.19501 0.00046 0.00270 5604.8 + ok + + Forcing step in negative mode 1 eval=-1.2D+01 grad= 8.4D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963335576056 48.00000000000000 3.6664423944188229E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.578 -0.144 0.838 > + a2=< -0.070 10.975 0.034 > + a3=< -1.311 -0.009 9.972 > + reciprocal: b1=< 0.940 0.006 0.124 > + b2=< 0.012 0.573 0.002 > + b3=< -0.079 -0.002 0.620 > + lattice: a= 6.632 b= 10.975 c= 10.057 + alpha= 89.828 beta= 90.227 gamma= 91.590 + omega= 731.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512684 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088613832E+03 -0.50467E-03 0.98872E-01 + 20 -0.2088623169E+03 -0.99359E-05 0.25620E-04 + 30 -0.2088623366E+03 -0.16916E-06 0.47796E-06 + 40 -0.2088623370E+03 -0.30531E-08 0.64476E-08 + 50 -0.2088623370E+03 -0.95163E-09 0.49601E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088623370E+03 ( -0.99458E+01/ion) + total orbital energy: 0.2241651250E+02 ( 0.46701E+00/electron) + hartree energy : 0.4664348682E+02 ( 0.97174E+00/electron) + exc-corr energy : -0.5253823865E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.2000436570E+03 ( -0.95259E+01/ion) + + kinetic (planewave) : 0.1481375498E+03 ( 0.30862E+01/electron) + V_local (planewave) : -0.1468106451E+03 ( -0.30586E+01/electron) + V_nl (planewave) : -0.4250832799E+01 ( -0.88559E-01/electron) + V_Coul (planewave) : 0.9328697364E+02 ( 0.19435E+01/electron) + V_xc. (planewave) : -0.6794653300E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8486777152E+00 + + orbital energies: + 0.6260087E+00 ( 17.035eV) + 0.6066589E+00 ( 16.508eV) + 0.5839472E+00 ( 15.890eV) + 0.5837114E+00 ( 15.884eV) + 0.5563026E+00 ( 15.138eV) + 0.5286652E+00 ( 14.386eV) + 0.5275131E+00 ( 14.354eV) + 0.5202654E+00 ( 14.157eV) + 0.5073092E+00 ( 13.805eV) + 0.4997196E+00 ( 13.598eV) + 0.4742913E+00 ( 12.906eV) + 0.4650946E+00 ( 12.656eV) + 0.4524432E+00 ( 12.312eV) + 0.4285380E+00 ( 11.661eV) + 0.4250011E+00 ( 11.565eV) + 0.4114691E+00 ( 11.197eV) + 0.4080587E+00 ( 11.104eV) + 0.3896633E+00 ( 10.603eV) + 0.3855219E+00 ( 10.491eV) + 0.3664842E+00 ( 9.973eV) + 0.3449916E+00 ( 9.388eV) + 0.3309504E+00 ( 9.006eV) + 0.3111601E+00 ( 8.467eV) + 0.3054837E+00 ( 8.313eV) + 0.3045549E+00 ( 8.287eV) + 0.3011080E+00 ( 8.194eV) + 0.2805259E+00 ( 7.634eV) + 0.2621458E+00 ( 7.133eV) + 0.2515017E+00 ( 6.844eV) + 0.2132585E+00 ( 5.803eV) + 0.2050497E+00 ( 5.580eV) + 0.1862206E+00 ( 5.067eV) + 0.1861779E+00 ( 5.066eV) + 0.1654464E+00 ( 4.502eV) + 0.1585886E+00 ( 4.315eV) + 0.1062597E+00 ( 2.891eV) + -0.4682311E-01 ( -1.274eV) + -0.7882150E-01 ( -2.145eV) + -0.1181433E+00 ( -3.215eV) + -0.1460708E+00 ( -3.975eV) + -0.1717680E+00 ( -4.674eV) + -0.1726617E+00 ( -4.698eV) + -0.1872004E+00 ( -5.094eV) + -0.2358383E+00 ( -6.418eV) + -0.2609865E+00 ( -7.102eV) + -0.2953082E+00 ( -8.036eV) + -0.3260054E+00 ( -8.871eV) + -0.4122067E+00 ( -11.217eV) + + Total PSPW energy : -0.2088623370E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306486E+01 + main loop : 0.160149E+02 + epilogue : 0.373850E-01 + total : 0.191172E+02 + cputime/step: 0.163418E+00 ( 98 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.119439E+00 0.121877E-02 + dot products : 0.330792E+01 0.337542E-01 + geodesic : 0.306701E+01 0.312960E-01 + ffm_dgemm : 0.528085E+00 0.538862E-02 + fmf_dgemm : 0.223048E+01 0.227600E-01 + m_diagonalize : 0.501950E-01 0.512194E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345374E+00 0.352423E-02 + local pseudopotentials : 0.617027E-03 0.629620E-05 + non-local pseudopotentials : 0.417484E+01 0.426004E-01 + hartree potentials : 0.152569E-01 0.155682E-03 + ion-ion interaction : 0.147502E+01 0.150513E-01 + structure factors : 0.126652E+00 0.129236E-02 + phase factors : 0.669956E-04 0.683629E-06 + masking and packing : 0.435883E+00 0.444778E-02 + queue fft : 0.453956E+01 0.463221E-01 + queue fft (serial) : 0.244411E+01 0.249399E-01 + queue fft (message passing): 0.170887E+01 0.174375E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:59 2011 <<< + Line search: + step= 1.00 grad=-3.6D-02 hess= 4.1D-02 energy= -208.862337 mode=bracket + new step= 0.43 predicted energy= -208.875536 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995517435009 48.00000000000001 4.4825649908375453E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.587 -0.132 0.818 > + a2=< -0.064 10.979 0.030 > + a3=< -1.318 -0.017 9.977 > + reciprocal: b1=< 0.939 0.005 0.124 > + b2=< 0.011 0.572 0.002 > + b3=< -0.077 -0.002 0.620 > + lattice: a= 6.639 b= 10.979 c= 10.064 + alpha= 89.899 beta= 90.440 gamma= 91.453 + omega= 733.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62539993 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088614875E+03 -0.16986E-03 0.31495E-01 + 20 -0.2088617979E+03 -0.33549E-05 0.86482E-05 + 30 -0.2088618046E+03 -0.56533E-07 0.16740E-06 + 40 -0.2088618047E+03 -0.10467E-08 0.20676E-08 + 50 -0.2088618047E+03 -0.70114E-09 0.26209E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088618047E+03 ( -0.99458E+01/ion) + total orbital energy: 0.2230179167E+02 ( 0.46462E+00/electron) + hartree energy : 0.4685655580E+02 ( 0.97618E+00/electron) + exc-corr energy : -0.5251829388E+02 ( -0.10941E+01/electron) + ion-ion energy : -0.1997102146E+03 ( -0.95100E+01/ion) + + kinetic (planewave) : 0.1480706954E+03 ( 0.30848E+01/electron) + V_local (planewave) : -0.1473108852E+03 ( -0.30690E+01/electron) + V_nl (planewave) : -0.4249662337E+01 ( -0.88535E-01/electron) + V_Coul (planewave) : 0.9371311161E+02 ( 0.19524E+01/electron) + V_xc. (planewave) : -0.6792146786E+02 ( -0.14150E+01/electron) + Virial Coefficient : -0.8493841634E+00 + + orbital energies: + 0.6249435E+00 ( 17.006eV) + 0.6061991E+00 ( 16.496eV) + 0.5833325E+00 ( 15.873eV) + 0.5824049E+00 ( 15.848eV) + 0.5540428E+00 ( 15.076eV) + 0.5288290E+00 ( 14.390eV) + 0.5249745E+00 ( 14.285eV) + 0.5207832E+00 ( 14.171eV) + 0.5045168E+00 ( 13.729eV) + 0.4981972E+00 ( 13.557eV) + 0.4746877E+00 ( 12.917eV) + 0.4639871E+00 ( 12.626eV) + 0.4518120E+00 ( 12.295eV) + 0.4266522E+00 ( 11.610eV) + 0.4243082E+00 ( 11.546eV) + 0.4097739E+00 ( 11.151eV) + 0.4029330E+00 ( 10.964eV) + 0.3902491E+00 ( 10.619eV) + 0.3868104E+00 ( 10.526eV) + 0.3650544E+00 ( 9.934eV) + 0.3435266E+00 ( 9.348eV) + 0.3310092E+00 ( 9.007eV) + 0.3075392E+00 ( 8.369eV) + 0.3068892E+00 ( 8.351eV) + 0.3052399E+00 ( 8.306eV) + 0.2999465E+00 ( 8.162eV) + 0.2792635E+00 ( 7.599eV) + 0.2600412E+00 ( 7.076eV) + 0.2516727E+00 ( 6.848eV) + 0.2127958E+00 ( 5.791eV) + 0.2061683E+00 ( 5.610eV) + 0.1851228E+00 ( 5.037eV) + 0.1841706E+00 ( 5.012eV) + 0.1618781E+00 ( 4.405eV) + 0.1542200E+00 ( 4.197eV) + 0.1035757E+00 ( 2.818eV) + -0.4639497E-01 ( -1.262eV) + -0.8002638E-01 ( -2.178eV) + -0.1189741E+00 ( -3.237eV) + -0.1476063E+00 ( -4.017eV) + -0.1721522E+00 ( -4.685eV) + -0.1740954E+00 ( -4.737eV) + -0.1897622E+00 ( -5.164eV) + -0.2335713E+00 ( -6.356eV) + -0.2632567E+00 ( -7.164eV) + -0.2999691E+00 ( -8.163eV) + -0.3262487E+00 ( -8.878eV) + -0.4145978E+00 ( -11.282eV) + + Total PSPW energy : -0.2088618047E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305917E+01 + main loop : 0.146511E+02 + epilogue : 0.379529E-01 + total : 0.177482E+02 + cputime/step: 0.154222E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115615E+00 0.121700E-02 + dot products : 0.285737E+01 0.300776E-01 + geodesic : 0.270158E+01 0.284377E-01 + ffm_dgemm : 0.497277E+00 0.523449E-02 + fmf_dgemm : 0.205744E+01 0.216573E-01 + m_diagonalize : 0.480235E-01 0.505510E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334743E+00 0.352362E-02 + local pseudopotentials : 0.571966E-03 0.602070E-05 + non-local pseudopotentials : 0.373579E+01 0.393241E-01 + hartree potentials : 0.150247E-01 0.158154E-03 + ion-ion interaction : 0.147564E+01 0.155330E-01 + structure factors : 0.119041E+00 0.125307E-02 + phase factors : 0.557899E-04 0.587263E-06 + masking and packing : 0.410530E+00 0.432137E-02 + queue fft : 0.425561E+01 0.447959E-01 + queue fft (serial) : 0.234522E+01 0.246865E-01 + queue fft (message passing): 0.155758E+01 0.163955E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.592 -0.125 0.807 > + a2=< -0.061 10.981 0.028 > + a3=< -1.321 -0.022 9.980 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.642 b= 10.981 c= 10.068 + alpha= 89.939 beta= 90.562 gamma= 91.375 + omega= 734.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556349 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088668553E+03 -0.58088E-04 0.10579E-01 + 20 -0.2088669615E+03 -0.11637E-05 0.29261E-05 + 30 -0.2088669638E+03 -0.19599E-07 0.57416E-07 + 40 -0.2088669638E+03 -0.83530E-09 0.71692E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088669638E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2223917224E+02 ( 0.46332E+00/electron) + hartree energy : 0.4699636308E+02 ( 0.97909E+00/electron) + exc-corr energy : -0.5250730340E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1995101844E+03 ( -0.95005E+01/ion) + + kinetic (planewave) : 0.1480466836E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1476399039E+03 ( -0.30758E+01/electron) + V_nl (planewave) : -0.4252618697E+01 ( -0.88596E-01/electron) + V_Coul (planewave) : 0.9399272616E+02 ( 0.19582E+01/electron) + V_xc. (planewave) : -0.6790771485E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8497827057E+00 + + orbital energies: + 0.6244910E+00 ( 16.993eV) + 0.6059566E+00 ( 16.489eV) + 0.5827664E+00 ( 15.858eV) + 0.5812687E+00 ( 15.817eV) + 0.5530250E+00 ( 15.049eV) + 0.5286623E+00 ( 14.386eV) + 0.5240826E+00 ( 14.261eV) + 0.5209882E+00 ( 14.177eV) + 0.5029936E+00 ( 13.687eV) + 0.4970803E+00 ( 13.526eV) + 0.4749168E+00 ( 12.923eV) + 0.4637120E+00 ( 12.618eV) + 0.4511469E+00 ( 12.276eV) + 0.4255419E+00 ( 11.580eV) + 0.4239528E+00 ( 11.536eV) + 0.4086148E+00 ( 11.119eV) + 0.3997506E+00 ( 10.878eV) + 0.3903961E+00 ( 10.623eV) + 0.3875823E+00 ( 10.547eV) + 0.3640747E+00 ( 9.907eV) + 0.3426433E+00 ( 9.324eV) + 0.3307518E+00 ( 9.000eV) + 0.3082826E+00 ( 8.389eV) + 0.3057460E+00 ( 8.320eV) + 0.3053396E+00 ( 8.309eV) + 0.2991664E+00 ( 8.141eV) + 0.2786798E+00 ( 7.583eV) + 0.2591661E+00 ( 7.052eV) + 0.2516070E+00 ( 6.847eV) + 0.2125712E+00 ( 5.784eV) + 0.2068045E+00 ( 5.627eV) + 0.1846462E+00 ( 5.025eV) + 0.1830956E+00 ( 4.982eV) + 0.1600065E+00 ( 4.354eV) + 0.1519760E+00 ( 4.136eV) + 0.1025418E+00 ( 2.790eV) + -0.4633348E-01 ( -1.261eV) + -0.8087256E-01 ( -2.201eV) + -0.1194971E+00 ( -3.252eV) + -0.1484353E+00 ( -4.039eV) + -0.1720124E+00 ( -4.681eV) + -0.1746292E+00 ( -4.752eV) + -0.1911058E+00 ( -5.200eV) + -0.2323242E+00 ( -6.322eV) + -0.2646430E+00 ( -7.201eV) + -0.3026184E+00 ( -8.235eV) + -0.3261312E+00 ( -8.875eV) + -0.4158391E+00 ( -11.316eV) + + Total PSPW energy : -0.2088669638E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304712E+01 + main loop : 0.139365E+02 + epilogue : 0.373139E-01 + total : 0.170209E+02 + cputime/step: 0.160189E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106001E+00 0.121840E-02 + dot products : 0.296503E+01 0.340808E-01 + geodesic : 0.260411E+01 0.299323E-01 + ffm_dgemm : 0.471565E+00 0.542029E-02 + fmf_dgemm : 0.191904E+01 0.220579E-01 + m_diagonalize : 0.448384E-01 0.515384E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.306816E+00 0.352662E-02 + local pseudopotentials : 0.578880E-03 0.665380E-05 + non-local pseudopotentials : 0.372360E+01 0.428000E-01 + hartree potentials : 0.135245E-01 0.155454E-03 + ion-ion interaction : 0.118036E+01 0.135674E-01 + structure factors : 0.106236E+00 0.122111E-02 + phase factors : 0.572205E-04 0.657706E-06 + masking and packing : 0.392050E+00 0.450632E-02 + queue fft : 0.398573E+01 0.458129E-01 + queue fft (serial) : 0.214701E+01 0.246783E-01 + queue fft (message passing): 0.149067E+01 0.171341E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.595 -0.120 0.799 > + a2=< -0.059 10.982 0.026 > + a3=< -1.324 -0.025 9.983 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.075 -0.002 0.619 > + lattice: a= 6.645 b= 10.983 c= 10.070 + alpha= 89.966 beta= 90.644 gamma= 91.322 + omega= 734.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1693 waves 1693 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62567496 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088636289E+03 -0.25682E-04 0.47285E-02 + 20 -0.2088636766E+03 -0.52674E-06 0.13400E-05 + 30 -0.2088636777E+03 -0.87901E-08 0.25641E-07 + 40 -0.2088636777E+03 -0.83958E-09 0.27036E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088636777E+03 ( -0.99459E+01/ion) + total orbital energy: 0.2219986671E+02 ( 0.46250E+00/electron) + hartree energy : 0.4708763737E+02 ( 0.98099E+00/electron) + exc-corr energy : -0.5249859982E+02 ( -0.10937E+01/electron) + ion-ion energy : -0.1993740036E+03 ( -0.94940E+01/ion) + + kinetic (planewave) : 0.1480153927E+03 ( 0.30837E+01/electron) + V_local (planewave) : -0.1478496147E+03 ( -0.30802E+01/electron) + V_nl (planewave) : -0.4244489756E+01 ( -0.88427E-01/electron) + V_Coul (planewave) : 0.9417527474E+02 ( 0.19620E+01/electron) + V_xc. (planewave) : -0.6789669635E+02 ( -0.14145E+01/electron) + Virial Coefficient : -0.8500164996E+00 + + orbital energies: + 0.6240097E+00 ( 16.980eV) + 0.6059542E+00 ( 16.489eV) + 0.5824823E+00 ( 15.850eV) + 0.5808024E+00 ( 15.805eV) + 0.5524754E+00 ( 15.034eV) + 0.5288185E+00 ( 14.390eV) + 0.5235264E+00 ( 14.246eV) + 0.5210603E+00 ( 14.179eV) + 0.5019172E+00 ( 13.658eV) + 0.4966821E+00 ( 13.516eV) + 0.4749942E+00 ( 12.925eV) + 0.4634984E+00 ( 12.613eV) + 0.4507965E+00 ( 12.267eV) + 0.4248292E+00 ( 11.560eV) + 0.4236225E+00 ( 11.527eV) + 0.4079432E+00 ( 11.101eV) + 0.3975986E+00 ( 10.819eV) + 0.3907141E+00 ( 10.632eV) + 0.3880056E+00 ( 10.558eV) + 0.3634267E+00 ( 9.889eV) + 0.3421407E+00 ( 9.310eV) + 0.3307134E+00 ( 8.999eV) + 0.3092340E+00 ( 8.415eV) + 0.3054957E+00 ( 8.313eV) + 0.3044706E+00 ( 8.285eV) + 0.2985992E+00 ( 8.125eV) + 0.2782129E+00 ( 7.571eV) + 0.2588239E+00 ( 7.043eV) + 0.2517716E+00 ( 6.851eV) + 0.2124666E+00 ( 5.782eV) + 0.2070386E+00 ( 5.634eV) + 0.1843136E+00 ( 5.015eV) + 0.1822854E+00 ( 4.960eV) + 0.1587880E+00 ( 4.321eV) + 0.1505324E+00 ( 4.096eV) + 0.1019893E+00 ( 2.775eV) + -0.4653267E-01 ( -1.266eV) + -0.8148468E-01 ( -2.217eV) + -0.1198593E+00 ( -3.262eV) + -0.1490725E+00 ( -4.057eV) + -0.1718598E+00 ( -4.677eV) + -0.1749646E+00 ( -4.761eV) + -0.1920075E+00 ( -5.225eV) + -0.2315765E+00 ( -6.302eV) + -0.2655853E+00 ( -7.227eV) + -0.3044529E+00 ( -8.285eV) + -0.3260412E+00 ( -8.872eV) + -0.4166628E+00 ( -11.338eV) + + Total PSPW energy : -0.2088636777E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305327E+01 + main loop : 0.136824E+02 + epilogue : 0.370340E-01 + total : 0.167727E+02 + cputime/step: 0.160969E+00 ( 85 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104235E+00 0.122630E-02 + dot products : 0.282862E+01 0.332779E-01 + geodesic : 0.252981E+01 0.297625E-01 + ffm_dgemm : 0.447661E+00 0.526660E-02 + fmf_dgemm : 0.190788E+01 0.224456E-01 + m_diagonalize : 0.424812E-01 0.499779E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.300912E+00 0.354015E-02 + local pseudopotentials : 0.640869E-03 0.753964E-05 + non-local pseudopotentials : 0.367132E+01 0.431920E-01 + hartree potentials : 0.132430E-01 0.155800E-03 + ion-ion interaction : 0.118623E+01 0.139556E-01 + structure factors : 0.105335E+00 0.123924E-02 + phase factors : 0.748634E-04 0.880746E-06 + masking and packing : 0.378099E+00 0.444823E-02 + queue fft : 0.391979E+01 0.461152E-01 + queue fft (serial) : 0.212303E+01 0.249768E-01 + queue fft (message passing): 0.146487E+01 0.172337E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995744412277 48.00000000000000 4.2555877229233374E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.592 -0.125 0.807 > + a2=< -0.061 10.981 0.028 > + a3=< -1.321 -0.022 9.980 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.642 b= 10.981 c= 10.068 + alpha= 89.939 beta= 90.562 gamma= 91.375 + omega= 734.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556349 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088670881E+03 -0.22023E-04 0.44998E-02 + 20 -0.2088671289E+03 -0.45024E-06 0.11239E-05 + 30 -0.2088671298E+03 -0.73150E-08 0.21256E-07 + 40 -0.2088671298E+03 -0.99926E-09 0.18590E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088671298E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2224092042E+02 ( 0.46335E+00/electron) + hartree energy : 0.4699675082E+02 ( 0.97910E+00/electron) + exc-corr energy : -0.5250717040E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1995116686E+03 ( -0.95006E+01/ion) + + kinetic (planewave) : 0.1480462947E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1476386222E+03 ( -0.30758E+01/electron) + V_nl (planewave) : -0.4252714146E+01 ( -0.88598E-01/electron) + V_Coul (planewave) : 0.9399350165E+02 ( 0.19582E+01/electron) + V_xc. (planewave) : -0.6790753962E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8497705028E+00 + + orbital energies: + 0.6243685E+00 ( 16.990eV) + 0.6059211E+00 ( 16.488eV) + 0.5825434E+00 ( 15.852eV) + 0.5810913E+00 ( 15.812eV) + 0.5530539E+00 ( 15.049eV) + 0.5285822E+00 ( 14.384eV) + 0.5239918E+00 ( 14.259eV) + 0.5210218E+00 ( 14.178eV) + 0.5028542E+00 ( 13.683eV) + 0.4970049E+00 ( 13.524eV) + 0.4750034E+00 ( 12.926eV) + 0.4638591E+00 ( 12.622eV) + 0.4511832E+00 ( 12.277eV) + 0.4253738E+00 ( 11.575eV) + 0.4239234E+00 ( 11.536eV) + 0.4085492E+00 ( 11.117eV) + 0.3998489E+00 ( 10.881eV) + 0.3905456E+00 ( 10.627eV) + 0.3876381E+00 ( 10.548eV) + 0.3641730E+00 ( 9.910eV) + 0.3426285E+00 ( 9.323eV) + 0.3308432E+00 ( 9.003eV) + 0.3083942E+00 ( 8.392eV) + 0.3058094E+00 ( 8.322eV) + 0.3052705E+00 ( 8.307eV) + 0.2991588E+00 ( 8.141eV) + 0.2787872E+00 ( 7.586eV) + 0.2592179E+00 ( 7.054eV) + 0.2517908E+00 ( 6.852eV) + 0.2126986E+00 ( 5.788eV) + 0.2068318E+00 ( 5.628eV) + 0.1848652E+00 ( 5.030eV) + 0.1831499E+00 ( 4.984eV) + 0.1600654E+00 ( 4.356eV) + 0.1520669E+00 ( 4.138eV) + 0.1026081E+00 ( 2.792eV) + -0.4661711E-01 ( -1.269eV) + -0.8095399E-01 ( -2.203eV) + -0.1195942E+00 ( -3.254eV) + -0.1485450E+00 ( -4.042eV) + -0.1719908E+00 ( -4.680eV) + -0.1745545E+00 ( -4.750eV) + -0.1909302E+00 ( -5.196eV) + -0.2322144E+00 ( -6.319eV) + -0.2644995E+00 ( -7.197eV) + -0.3025524E+00 ( -8.233eV) + -0.3260769E+00 ( -8.873eV) + -0.4157281E+00 ( -11.313eV) + + Total PSPW energy : -0.2088671298E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308381E+01 + main loop : 0.130550E+02 + epilogue : 0.374699E-01 + total : 0.161763E+02 + cputime/step: 0.163188E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.989528E-01 0.123691E-02 + dot products : 0.275441E+01 0.344301E-01 + geodesic : 0.225535E+01 0.281919E-01 + ffm_dgemm : 0.437788E+00 0.547234E-02 + fmf_dgemm : 0.178526E+01 0.223157E-01 + m_diagonalize : 0.415418E-01 0.519273E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282488E+00 0.353110E-02 + local pseudopotentials : 0.600100E-03 0.750124E-05 + non-local pseudopotentials : 0.357973E+01 0.447466E-01 + hartree potentials : 0.128908E-01 0.161135E-03 + ion-ion interaction : 0.118029E+01 0.147536E-01 + structure factors : 0.103992E+00 0.129989E-02 + phase factors : 0.660419E-04 0.825524E-06 + masking and packing : 0.365561E+00 0.456951E-02 + queue fft : 0.371476E+01 0.464345E-01 + queue fft (serial) : 0.198005E+01 0.247507E-01 + queue fft (message passing): 0.140722E+01 0.175902E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:07 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.592 -0.125 0.807 > + a2=< -0.061 10.981 0.028 > + a3=< -1.321 -0.022 9.980 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.642 b= 10.981 c= 10.068 + alpha= 89.939 beta= 90.562 gamma= 91.375 + omega= 734.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556349 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088674168E+03 -0.75394E-06 0.13472E-03 + 20 -0.2088674182E+03 -0.13842E-07 0.48190E-07 + 30 -0.2088674182E+03 -0.78174E-09 0.57421E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088674182E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2224431554E+02 ( 0.46342E+00/electron) + hartree energy : 0.4699753107E+02 ( 0.97912E+00/electron) + exc-corr energy : -0.5250690116E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1995144858E+03 ( -0.95007E+01/ion) + + kinetic (planewave) : 0.1480455048E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1476362305E+03 ( -0.30758E+01/electron) + V_nl (planewave) : -0.4252836612E+01 ( -0.88601E-01/electron) + V_Coul (planewave) : 0.9399506213E+02 ( 0.19582E+01/electron) + V_xc. (planewave) : -0.6790718427E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8497467682E+00 + + orbital energies: + 0.6241269E+00 ( 16.983eV) + 0.6058462E+00 ( 16.486eV) + 0.5820941E+00 ( 15.840eV) + 0.5807373E+00 ( 15.803eV) + 0.5531124E+00 ( 15.051eV) + 0.5284209E+00 ( 14.379eV) + 0.5238100E+00 ( 14.254eV) + 0.5210890E+00 ( 14.180eV) + 0.5025750E+00 ( 13.676eV) + 0.4968525E+00 ( 13.520eV) + 0.4751764E+00 ( 12.930eV) + 0.4641627E+00 ( 12.631eV) + 0.4512482E+00 ( 12.279eV) + 0.4250378E+00 ( 11.566eV) + 0.4238615E+00 ( 11.534eV) + 0.4084187E+00 ( 11.114eV) + 0.4000429E+00 ( 10.886eV) + 0.3908428E+00 ( 10.635eV) + 0.3877543E+00 ( 10.551eV) + 0.3643633E+00 ( 9.915eV) + 0.3426009E+00 ( 9.323eV) + 0.3310252E+00 ( 9.008eV) + 0.3086184E+00 ( 8.398eV) + 0.3059323E+00 ( 8.325eV) + 0.3051314E+00 ( 8.303eV) + 0.2991377E+00 ( 8.140eV) + 0.2790011E+00 ( 7.592eV) + 0.2593195E+00 ( 7.056eV) + 0.2521587E+00 ( 6.862eV) + 0.2129529E+00 ( 5.795eV) + 0.2068857E+00 ( 5.630eV) + 0.1853023E+00 ( 5.042eV) + 0.1832594E+00 ( 4.987eV) + 0.1601820E+00 ( 4.359eV) + 0.1522472E+00 ( 4.143eV) + 0.1027390E+00 ( 2.796eV) + -0.4718702E-01 ( -1.284eV) + -0.8111796E-01 ( -2.207eV) + -0.1197896E+00 ( -3.260eV) + -0.1487590E+00 ( -4.048eV) + -0.1719541E+00 ( -4.679eV) + -0.1744069E+00 ( -4.746eV) + -0.1905771E+00 ( -5.186eV) + -0.2319989E+00 ( -6.313eV) + -0.2642161E+00 ( -7.190eV) + -0.3024229E+00 ( -8.229eV) + -0.3259706E+00 ( -8.870eV) + -0.4155084E+00 ( -11.307eV) + + Total PSPW energy : -0.2088674182E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223760E+00 + main loop : 0.948766E+01 + epilogue : 0.365360E-01 + total : 0.974796E+01 + cputime/step: 0.150598E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.763457E-01 0.121184E-02 + dot products : 0.187832E+01 0.298146E-01 + geodesic : 0.177979E+01 0.282506E-01 + ffm_dgemm : 0.341239E+00 0.541650E-02 + fmf_dgemm : 0.135474E+01 0.215039E-01 + m_diagonalize : 0.324380E-01 0.514890E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222439E+00 0.353077E-02 + local pseudopotentials : 0.578165E-03 0.917722E-05 + non-local pseudopotentials : 0.237366E+01 0.376771E-01 + hartree potentials : 0.919104E-02 0.145889E-03 + ion-ion interaction : 0.891181E+00 0.141457E-01 + structure factors : 0.725503E-01 0.115159E-02 + phase factors : 0.667572E-04 0.105964E-05 + masking and packing : 0.279914E+00 0.444307E-02 + queue fft : 0.277953E+01 0.441195E-01 + queue fft (serial) : 0.154527E+01 0.245281E-01 + queue fft (message passing): 0.100340E+01 0.159270E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:17 2011 <<< +warning: line search wanted E= -208.875536 found E= -208.861805 Giving up search, set alpha= 0.05 + + -------- + Step 70 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05158479 5.30919531 3.18861371 + 2 Si 14.0000 4.15892335 5.52558430 7.62473615 + 3 Si 14.0000 1.16768108 9.70690469 4.48254350 + 4 Si 14.0000 4.04282706 1.12787493 6.33080636 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.81641744 7.81931998 9.01291134 + 7 Mg 12.0000 4.39409071 3.01545964 1.80043852 + 8 O 8.0000 1.02863464 8.26607437 1.92436280 + 9 O 8.0000 4.18187350 2.56870525 8.88898706 + 10 O 8.0000 3.66095250 6.68549624 4.26390910 + 11 O 8.0000 1.54955565 4.14928337 6.54944076 + 12 O 8.0000 1.61805557 4.42638776 0.32402708 + 13 O 8.0000 3.59245258 6.40839186 10.48932278 + 14 O 8.0000 1.68918050 1.41491464 2.81481380 + 15 O 8.0000 3.52132765 9.41986497 7.99853606 + 16 O 8.0000 4.43518289 10.47878209 3.86308036 + 17 O 8.0000 0.77532525 0.35599752 6.95026950 + 18 O 8.0000 -0.02087746 7.28024523 5.84067518 + 19 O 8.0000 5.23138561 3.55453438 4.97267468 + 20 H 1.0000 4.71390326 7.97350993 3.54888250 + 21 H 1.0000 0.49660488 2.86126969 7.26446736 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.593 -0.124 0.805 > + a2=< -0.060 10.981 0.028 > + a3=< -1.322 -0.023 9.981 > + a= 6.643 b= 10.982 c= 10.068 + alpha= 89.946 beta= 90.582 gamma= 91.362 + omega= 734.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.076 -0.002 0.619 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.593 -0.124 0.805 > + a2=< -0.060 10.981 0.028 > + a3=< -1.322 -0.023 9.981 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.010 0.572 0.003 > + b3=< -0.076 -0.002 0.619 > + lattice: a= 6.643 b= 10.982 c= 10.068 + alpha= 89.946 beta= 90.582 gamma= 91.362 + omega= 734.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1692 waves 1692 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62559118 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088650895E+03 -0.18258E-05 0.39606E-03 + 20 -0.2088650926E+03 -0.32057E-07 0.87966E-07 + 30 -0.2088650927E+03 -0.63355E-09 0.13355E-08 + 40 -0.2088650927E+03 -0.54766E-09 0.19429E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088650927E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2222953675E+02 ( 0.46312E+00/electron) + hartree energy : 0.4701805748E+02 ( 0.97954E+00/electron) + exc-corr energy : -0.5250494186E+02 ( -0.10939E+01/electron) + ion-ion energy : -0.1994763455E+03 ( -0.94989E+01/ion) + + kinetic (planewave) : 0.1480361387E+03 ( 0.30841E+01/electron) + V_local (planewave) : -0.1476890005E+03 ( -0.30769E+01/electron) + V_nl (planewave) : -0.4249000999E+01 ( -0.88521E-01/electron) + V_Coul (planewave) : 0.9403611496E+02 ( 0.19591E+01/electron) + V_xc. (planewave) : -0.6790471537E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.8498370942E+00 + + orbital energies: + 0.6243675E+00 ( 16.990eV) + 0.6059289E+00 ( 16.488eV) + 0.5826879E+00 ( 15.856eV) + 0.5811176E+00 ( 15.813eV) + 0.5528507E+00 ( 15.044eV) + 0.5287020E+00 ( 14.387eV) + 0.5239359E+00 ( 14.257eV) + 0.5210262E+00 ( 14.178eV) + 0.5027656E+00 ( 13.681eV) + 0.4969695E+00 ( 13.523eV) + 0.4749494E+00 ( 12.924eV) + 0.4637144E+00 ( 12.618eV) + 0.4510498E+00 ( 12.274eV) + 0.4253640E+00 ( 11.575eV) + 0.4238931E+00 ( 11.535eV) + 0.4084596E+00 ( 11.115eV) + 0.3992152E+00 ( 10.863eV) + 0.3904781E+00 ( 10.626eV) + 0.3876980E+00 ( 10.550eV) + 0.3639111E+00 ( 9.903eV) + 0.3425272E+00 ( 9.321eV) + 0.3307400E+00 ( 9.000eV) + 0.3085129E+00 ( 8.395eV) + 0.3054734E+00 ( 8.312eV) + 0.3053784E+00 ( 8.310eV) + 0.2990610E+00 ( 8.138eV) + 0.2785768E+00 ( 7.581eV) + 0.2590710E+00 ( 7.050eV) + 0.2516333E+00 ( 6.847eV) + 0.2125480E+00 ( 5.784eV) + 0.2068749E+00 ( 5.629eV) + 0.1845715E+00 ( 5.022eV) + 0.1829079E+00 ( 4.977eV) + 0.1596979E+00 ( 4.346eV) + 0.1516418E+00 ( 4.126eV) + 0.1024063E+00 ( 2.787eV) + -0.4635900E-01 ( -1.262eV) + -0.8103670E-01 ( -2.205eV) + -0.1196009E+00 ( -3.255eV) + -0.1485939E+00 ( -4.043eV) + -0.1719897E+00 ( -4.680eV) + -0.1747305E+00 ( -4.755eV) + -0.1913444E+00 ( -5.207eV) + -0.2321406E+00 ( -6.317eV) + -0.2648900E+00 ( -7.208eV) + -0.3030788E+00 ( -8.247eV) + -0.3261189E+00 ( -8.874eV) + -0.4160551E+00 ( -11.322eV) + + Total PSPW energy : -0.2088650927E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01297 -0.01234 -0.00566 ) + 2 Si ( -0.01297 0.01234 0.00566 ) + 3 Si ( 0.00693 0.00900 -0.01949 ) + 4 Si ( -0.00693 -0.00900 0.01949 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00372 -0.04326 -0.01442 ) + 7 Mg ( -0.00372 0.04326 0.01442 ) + 8 O ( -0.02409 -0.01080 -0.02573 ) + 9 O ( 0.02409 0.01080 0.02573 ) + 10 O ( -0.02224 0.02376 0.05170 ) + 11 O ( 0.02224 -0.02376 -0.05170 ) + 12 O ( 0.00395 0.00847 0.02478 ) + 13 O ( -0.00395 -0.00847 -0.02478 ) + 14 O ( -0.02342 -0.01713 -0.02891 ) + 15 O ( 0.02342 0.01713 0.02891 ) + 16 O ( 0.03687 -0.02910 -0.00597 ) + 17 O ( -0.03687 0.02910 0.00597 ) + 18 O ( 0.00371 0.02955 -0.00286 ) + 19 O ( -0.00371 -0.02955 0.00286 ) + 20 H ( 0.00166 -0.00899 -0.02492 ) + 21 H ( -0.00166 0.00899 0.02492 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.168922E+00 + |F|/nion = 0.804388E-02 + max|Fatom|= 0.610879E-01 ( 3.141eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06645 0.06533 -0.02442 ) + ( 0.10090 0.00942 -0.03415 ) + ( -0.00830 -0.02350 0.10227 ) + =================================================== + |S| = 0.17832E+00 + pressure = 0.594E-01 au + = 0.175E+02 Mbar + = 0.175E+04 GPa + = 0.172E+08 atm + + + dE/da = 0.06306 + dE/db = 0.00900 + dE/dc = 0.10467 + dE/dalpha = 0.34354 + dE/dbeta = 0.11033 + dE/dgamma = -0.67792 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304896E+01 + main loop : 0.156990E+02 + epilogue : 0.366840E-01 + total : 0.187847E+02 + cputime/step: 0.221113E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.112373E+00 0.158272E-02 + dot products : 0.241092E+01 0.339566E-01 + geodesic : 0.192026E+01 0.270460E-01 + ffm_dgemm : 0.382548E+00 0.538800E-02 + fmf_dgemm : 0.151433E+01 0.213286E-01 + m_diagonalize : 0.361204E-01 0.508738E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250903E+00 0.353384E-02 + local pseudopotentials : 0.441194E-02 0.621399E-04 + non-local pseudopotentials : 0.322356E+01 0.454023E-01 + hartree potentials : 0.104785E-01 0.147584E-03 + ion-ion interaction : 0.212736E+01 0.299628E-01 + structure factors : 0.109650E+00 0.154437E-02 + phase factors : 0.588894E-04 0.829428E-06 + masking and packing : 0.335101E+00 0.471973E-02 + queue fft : 0.319161E+01 0.449522E-01 + queue fft (serial) : 0.175552E+01 0.247256E-01 + queue fft (message passing): 0.116910E+01 0.164662E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 70 -208.86509267 2.6D-03 0.54483 0.19551 0.00041 0.00192 5720.2 + ok + + Forcing step in negative mode 1 eval=-1.3D+01 grad= 9.0D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.80 + Restricting overall step due to uphill motion. alpha= 0.40 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986962420510 48.00000000000001 1.3037579490315920E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.586 -0.133 0.816 > + a2=< -0.065 10.978 0.030 > + a3=< -1.318 -0.017 9.977 > + reciprocal: b1=< 0.939 0.005 0.124 > + b2=< 0.011 0.572 0.002 > + b3=< -0.077 -0.002 0.620 > + lattice: a= 6.638 b= 10.978 c= 10.064 + alpha= 89.899 beta= 90.460 gamma= 91.461 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62538654 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088694100E+03 -0.34285E-03 0.67816E-01 + 20 -0.2088700409E+03 -0.68606E-05 0.17303E-04 + 30 -0.2088700545E+03 -0.12279E-06 0.32292E-06 + 40 -0.2088700547E+03 -0.23961E-08 0.48224E-08 + 50 -0.2088700547E+03 -0.76493E-09 0.38598E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088700547E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2233211987E+02 ( 0.46525E+00/electron) + hartree energy : 0.4671047278E+02 ( 0.97313E+00/electron) + exc-corr energy : -0.5252040256E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1998947512E+03 ( -0.95188E+01/ion) + + kinetic (planewave) : 0.1480676134E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1469847362E+03 ( -0.30622E+01/electron) + V_nl (planewave) : -0.4248251010E+01 ( -0.88505E-01/electron) + V_Coul (planewave) : 0.9342094556E+02 ( 0.19463E+01/electron) + V_xc. (planewave) : -0.6792345192E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8491762016E+00 + + orbital energies: + 0.6254473E+00 ( 17.019eV) + 0.6060056E+00 ( 16.490eV) + 0.5825996E+00 ( 15.853eV) + 0.5821686E+00 ( 15.842eV) + 0.5549053E+00 ( 15.100eV) + 0.5278906E+00 ( 14.365eV) + 0.5261748E+00 ( 14.318eV) + 0.5194513E+00 ( 14.135eV) + 0.5056534E+00 ( 13.760eV) + 0.4976490E+00 ( 13.542eV) + 0.4741839E+00 ( 12.903eV) + 0.4641429E+00 ( 12.630eV) + 0.4518206E+00 ( 12.295eV) + 0.4272057E+00 ( 11.625eV) + 0.4241504E+00 ( 11.542eV) + 0.4100474E+00 ( 11.158eV) + 0.4066329E+00 ( 11.065eV) + 0.3891526E+00 ( 10.589eV) + 0.3849484E+00 ( 10.475eV) + 0.3657168E+00 ( 9.952eV) + 0.3437482E+00 ( 9.354eV) + 0.3305422E+00 ( 8.995eV) + 0.3096307E+00 ( 8.426eV) + 0.3049023E+00 ( 8.297eV) + 0.3040644E+00 ( 8.274eV) + 0.3001508E+00 ( 8.168eV) + 0.2799479E+00 ( 7.618eV) + 0.2613040E+00 ( 7.111eV) + 0.2513528E+00 ( 6.840eV) + 0.2129821E+00 ( 5.796eV) + 0.2048467E+00 ( 5.574eV) + 0.1852947E+00 ( 5.042eV) + 0.1850474E+00 ( 5.035eV) + 0.1642481E+00 ( 4.469eV) + 0.1572437E+00 ( 4.279eV) + 0.1052410E+00 ( 2.864eV) + -0.4735971E-01 ( -1.289eV) + -0.8038243E-01 ( -2.187eV) + -0.1191313E+00 ( -3.242eV) + -0.1469820E+00 ( -4.000eV) + -0.1721023E+00 ( -4.683eV) + -0.1735791E+00 ( -4.723eV) + -0.1882228E+00 ( -5.122eV) + -0.2355562E+00 ( -6.410eV) + -0.2615260E+00 ( -7.117eV) + -0.2968604E+00 ( -8.078eV) + -0.3258346E+00 ( -8.866eV) + -0.4128976E+00 ( -11.236eV) + + Total PSPW energy : -0.2088700547E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305871E+01 + main loop : 0.165949E+02 + epilogue : 0.371439E-01 + total : 0.196908E+02 + cputime/step: 0.165949E+00 ( 100 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.123031E+00 0.123031E-02 + dot products : 0.351432E+01 0.351432E-01 + geodesic : 0.307840E+01 0.307840E-01 + ffm_dgemm : 0.534385E+00 0.534385E-02 + fmf_dgemm : 0.226815E+01 0.226815E-01 + m_diagonalize : 0.506215E-01 0.506215E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.353625E+00 0.353625E-02 + local pseudopotentials : 0.567913E-03 0.567913E-05 + non-local pseudopotentials : 0.448385E+01 0.448385E-01 + hartree potentials : 0.162125E-01 0.162125E-03 + ion-ion interaction : 0.147904E+01 0.147904E-01 + structure factors : 0.130530E+00 0.130530E-02 + phase factors : 0.677109E-04 0.677109E-06 + masking and packing : 0.454632E+00 0.454632E-02 + queue fft : 0.471800E+01 0.471800E-01 + queue fft (serial) : 0.250066E+01 0.250066E-01 + queue fft (message passing): 0.180171E+01 0.180171E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:55 2011 <<< + Line search: + step= 0.40 grad=-7.0D-02 hess= 1.4D-01 energy= -208.870055 mode=downhill + new step= 0.24 predicted energy= -208.873662 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.589 -0.129 0.811 > + a2=< -0.063 10.979 0.029 > + a3=< -1.319 -0.020 9.979 > + reciprocal: b1=< 0.938 0.005 0.124 > + b2=< 0.011 0.572 0.003 > + b3=< -0.076 -0.002 0.620 > + lattice: a= 6.640 b= 10.979 c= 10.065 + alpha= 89.917 beta= 90.508 gamma= 91.422 + omega= 733.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62546646 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088642821E+03 -0.52535E-04 0.10470E-01 + 20 -0.2088643783E+03 -0.10567E-05 0.26951E-05 + 30 -0.2088643804E+03 -0.18693E-07 0.50483E-07 + 40 -0.2088643805E+03 -0.68397E-09 0.65274E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088643805E+03 ( -0.99459E+01/ion) + total orbital energy: 0.2228965530E+02 ( 0.46437E+00/electron) + hartree energy : 0.4682220393E+02 ( 0.97546E+00/electron) + exc-corr energy : -0.5251393716E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.1997334597E+03 ( -0.95111E+01/ion) + + kinetic (planewave) : 0.1480447071E+03 ( 0.30843E+01/electron) + V_local (planewave) : -0.1472395785E+03 ( -0.30675E+01/electron) + V_nl (planewave) : -0.4244316154E+01 ( -0.88423E-01/electron) + V_Coul (planewave) : 0.9364440786E+02 ( 0.19509E+01/electron) + V_xc. (planewave) : -0.6791556505E+02 ( -0.14149E+01/electron) + Virial Coefficient : -0.8494397014E+00 + + orbital energies: + 0.6249489E+00 ( 17.006eV) + 0.6059645E+00 ( 16.489eV) + 0.5826981E+00 ( 15.856eV) + 0.5818731E+00 ( 15.834eV) + 0.5539653E+00 ( 15.074eV) + 0.5282539E+00 ( 14.375eV) + 0.5250586E+00 ( 14.288eV) + 0.5200913E+00 ( 14.153eV) + 0.5044704E+00 ( 13.727eV) + 0.4974576E+00 ( 13.537eV) + 0.4744592E+00 ( 12.911eV) + 0.4638573E+00 ( 12.622eV) + 0.4515848E+00 ( 12.288eV) + 0.4265263E+00 ( 11.606eV) + 0.4240186E+00 ( 11.538eV) + 0.4095285E+00 ( 11.144eV) + 0.4037846E+00 ( 10.988eV) + 0.3897468E+00 ( 10.606eV) + 0.3859910E+00 ( 10.503eV) + 0.3650327E+00 ( 9.933eV) + 0.3433302E+00 ( 9.343eV) + 0.3307053E+00 ( 8.999eV) + 0.3078951E+00 ( 8.378eV) + 0.3062639E+00 ( 8.334eV) + 0.3046815E+00 ( 8.291eV) + 0.2997432E+00 ( 8.156eV) + 0.2794024E+00 ( 7.603eV) + 0.2602016E+00 ( 7.081eV) + 0.2515080E+00 ( 6.844eV) + 0.2127586E+00 ( 5.790eV) + 0.2057557E+00 ( 5.599eV) + 0.1849616E+00 ( 5.033eV) + 0.1842283E+00 ( 5.013eV) + 0.1623566E+00 ( 4.418eV) + 0.1549545E+00 ( 4.217eV) + 0.1038543E+00 ( 2.826eV) + -0.4688336E-01 ( -1.276eV) + -0.8057855E-01 ( -2.193eV) + -0.1193121E+00 ( -3.247eV) + -0.1476671E+00 ( -4.018eV) + -0.1722616E+00 ( -4.688eV) + -0.1742058E+00 ( -4.740eV) + -0.1895334E+00 ( -5.158eV) + -0.2342056E+00 ( -6.373eV) + -0.2628082E+00 ( -7.151eV) + -0.2993047E+00 ( -8.145eV) + -0.3261016E+00 ( -8.874eV) + -0.4142225E+00 ( -11.272eV) + + Total PSPW energy : -0.2088643805E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306086E+01 + main loop : 0.143408E+02 + epilogue : 0.376620E-01 + total : 0.174394E+02 + cputime/step: 0.166754E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106009E+00 0.123267E-02 + dot products : 0.302936E+01 0.352251E-01 + geodesic : 0.273231E+01 0.317711E-01 + ffm_dgemm : 0.481684E+00 0.560098E-02 + fmf_dgemm : 0.203228E+01 0.236311E-01 + m_diagonalize : 0.453873E-01 0.527759E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.304745E+00 0.354355E-02 + local pseudopotentials : 0.584126E-03 0.679216E-05 + non-local pseudopotentials : 0.383067E+01 0.445427E-01 + hartree potentials : 0.141306E-01 0.164309E-03 + ion-ion interaction : 0.118573E+01 0.137875E-01 + structure factors : 0.108269E+00 0.125894E-02 + phase factors : 0.617504E-04 0.718028E-06 + masking and packing : 0.395535E+00 0.459925E-02 + queue fft : 0.407455E+01 0.473785E-01 + queue fft (serial) : 0.215498E+01 0.250579E-01 + queue fft (message passing): 0.155898E+01 0.181276E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:13 2011 <<< +warning: line search expected E= -208.873662 found E= -208.864380 Backtracking to alpha= 0.40 + + -------- + Step 71 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.03279395 5.31857711 3.21752283 + 2 Si 14.0000 4.17132484 5.50904374 7.60535814 + 3 Si 14.0000 1.12297627 9.74064935 4.42841312 + 4 Si 14.0000 4.08114252 1.08697150 6.39446784 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82426950 7.79653169 9.01802637 + 7 Mg 12.0000 4.37984929 3.03108915 1.80485459 + 8 O 8.0000 0.97405436 8.23268388 1.89175093 + 9 O 8.0000 4.23006443 2.59493696 8.93113003 + 10 O 8.0000 3.63543166 6.71882962 4.27426573 + 11 O 8.0000 1.56868713 4.10879122 6.54861524 + 12 O 8.0000 1.60323361 4.42640442 0.33717203 + 13 O 8.0000 3.60088518 6.40121643 10.48570894 + 14 O 8.0000 1.68736508 1.39821238 2.81268955 + 15 O 8.0000 3.51675371 9.42940847 8.01019141 + 16 O 8.0000 4.44878439 10.45038861 3.88466944 + 17 O 8.0000 0.75533440 0.37723224 6.93821152 + 18 O 8.0000 -0.03295657 7.31187129 5.86888480 + 19 O 8.0000 5.23707536 3.51574956 4.95399617 + 20 H 1.0000 4.73278029 7.88099488 3.41001375 + 21 H 1.0000 0.47133850 2.94662597 7.41286722 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.586 -0.133 0.816 > + a2=< -0.065 10.978 0.030 > + a3=< -1.318 -0.017 9.977 > + a= 6.638 b= 10.978 c= 10.064 + alpha= 89.899 beta= 90.460 gamma= 91.461 + omega= 733.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.939 0.005 0.124 > + b2=< 0.011 0.572 0.002 > + b3=< -0.077 -0.002 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.586 -0.133 0.816 > + a2=< -0.065 10.978 0.030 > + a3=< -1.318 -0.017 9.977 > + reciprocal: b1=< 0.939 0.005 0.124 > + b2=< 0.011 0.572 0.002 > + b3=< -0.077 -0.002 0.620 > + lattice: a= 6.638 b= 10.978 c= 10.064 + alpha= 89.899 beta= 90.460 gamma= 91.461 + omega= 733.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1689 waves 1689 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62538654 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088699563E+03 -0.52706E-04 0.10476E-01 + 20 -0.2088700526E+03 -0.10473E-05 0.26802E-05 + 30 -0.2088700547E+03 -0.18796E-07 0.49996E-07 + 40 -0.2088700547E+03 -0.69295E-09 0.66877E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088700547E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2233211832E+02 ( 0.46525E+00/electron) + hartree energy : 0.4671047107E+02 ( 0.97313E+00/electron) + exc-corr energy : -0.5252040158E+02 ( -0.10942E+01/electron) + ion-ion energy : -0.1998947512E+03 ( -0.95188E+01/ion) + + kinetic (planewave) : 0.1480676037E+03 ( 0.30847E+01/electron) + V_local (planewave) : -0.1469847336E+03 ( -0.30622E+01/electron) + V_nl (planewave) : -0.4248243146E+01 ( -0.88505E-01/electron) + V_Coul (planewave) : 0.9342094215E+02 ( 0.19463E+01/electron) + V_xc. (planewave) : -0.6792345078E+02 ( -0.14151E+01/electron) + Virial Coefficient : -0.8491762022E+00 + + orbital energies: + 0.6254471E+00 ( 17.019eV) + 0.6060056E+00 ( 16.490eV) + 0.5825993E+00 ( 15.853eV) + 0.5821685E+00 ( 15.842eV) + 0.5549053E+00 ( 15.100eV) + 0.5278905E+00 ( 14.365eV) + 0.5261748E+00 ( 14.318eV) + 0.5194512E+00 ( 14.135eV) + 0.5056534E+00 ( 13.760eV) + 0.4976489E+00 ( 13.542eV) + 0.4741838E+00 ( 12.903eV) + 0.4641430E+00 ( 12.630eV) + 0.4518205E+00 ( 12.295eV) + 0.4272056E+00 ( 11.625eV) + 0.4241503E+00 ( 11.542eV) + 0.4100476E+00 ( 11.158eV) + 0.4066330E+00 ( 11.065eV) + 0.3891525E+00 ( 10.589eV) + 0.3849483E+00 ( 10.475eV) + 0.3657167E+00 ( 9.952eV) + 0.3437482E+00 ( 9.354eV) + 0.3305423E+00 ( 8.995eV) + 0.3096308E+00 ( 8.426eV) + 0.3049023E+00 ( 8.297eV) + 0.3040644E+00 ( 8.274eV) + 0.3001507E+00 ( 8.168eV) + 0.2799481E+00 ( 7.618eV) + 0.2613041E+00 ( 7.111eV) + 0.2513527E+00 ( 6.840eV) + 0.2129823E+00 ( 5.796eV) + 0.2048467E+00 ( 5.574eV) + 0.1852948E+00 ( 5.042eV) + 0.1850477E+00 ( 5.035eV) + 0.1642480E+00 ( 4.469eV) + 0.1572438E+00 ( 4.279eV) + 0.1052410E+00 ( 2.864eV) + -0.4736000E-01 ( -1.289eV) + -0.8038236E-01 ( -2.187eV) + -0.1191313E+00 ( -3.242eV) + -0.1469822E+00 ( -4.000eV) + -0.1721024E+00 ( -4.683eV) + -0.1735792E+00 ( -4.723eV) + -0.1882227E+00 ( -5.122eV) + -0.2355564E+00 ( -6.410eV) + -0.2615258E+00 ( -7.117eV) + -0.2968601E+00 ( -8.078eV) + -0.3258347E+00 ( -8.866eV) + -0.4128975E+00 ( -11.236eV) + + Total PSPW energy : -0.2088700547E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.02193 -0.01793 -0.00622 ) + 2 Si ( -0.02193 0.01793 0.00622 ) + 3 Si ( 0.01019 -0.00374 -0.00333 ) + 4 Si ( -0.01019 0.00374 0.00333 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00942 -0.03835 -0.01852 ) + 7 Mg ( -0.00942 0.03835 0.01852 ) + 8 O ( 0.00054 0.01884 -0.00787 ) + 9 O ( -0.00054 -0.01884 0.00787 ) + 10 O ( -0.01660 -0.00866 0.05291 ) + 11 O ( 0.01660 0.00866 -0.05291 ) + 12 O ( 0.00495 0.00687 0.03254 ) + 13 O ( -0.00495 -0.00687 -0.03254 ) + 14 O ( -0.01177 0.00378 -0.04854 ) + 15 O ( 0.01177 -0.00378 0.04854 ) + 16 O ( 0.02152 -0.01750 0.00413 ) + 17 O ( -0.02152 0.01750 -0.00413 ) + 18 O ( 0.01931 0.00095 -0.02494 ) + 19 O ( -0.01931 -0.00095 0.02494 ) + 20 H ( 0.00054 -0.00954 -0.02240 ) + 21 H ( -0.00054 0.00954 0.02240 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.157835E+00 + |F|/nion = 0.751593E-02 + max|Fatom|= 0.561290E-01 ( 2.886eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06589 0.05989 -0.02239 ) + ( 0.09248 0.01492 -0.03112 ) + ( -0.00557 -0.02128 0.10058 ) + =================================================== + |S| = 0.16963E+00 + pressure = 0.605E-01 au + = 0.178E+02 Mbar + = 0.178E+04 GPa + = 0.176E+08 atm + + + dE/da = 0.06284 + dE/db = 0.01451 + dE/dc = 0.10270 + dE/dalpha = 0.31329 + dE/dbeta = 0.09257 + dE/dgamma = -0.62216 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305823E+01 + main loop : 0.185847E+02 + epilogue : 0.375862E-01 + total : 0.216805E+02 + cputime/step: 0.213617E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.133766E+00 0.153754E-02 + dot products : 0.309465E+01 0.355707E-01 + geodesic : 0.254790E+01 0.292862E-01 + ffm_dgemm : 0.471697E+00 0.542180E-02 + fmf_dgemm : 0.198082E+01 0.227680E-01 + m_diagonalize : 0.450346E-01 0.517640E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.307863E+00 0.353866E-02 + local pseudopotentials : 0.443721E-02 0.510024E-04 + non-local pseudopotentials : 0.408272E+01 0.469278E-01 + hartree potentials : 0.144048E-01 0.165572E-03 + ion-ion interaction : 0.212881E+01 0.244691E-01 + structure factors : 0.123014E+00 0.141395E-02 + phase factors : 0.591278E-04 0.679630E-06 + masking and packing : 0.407343E+00 0.468211E-02 + queue fft : 0.405060E+01 0.465586E-01 + queue fft (serial) : 0.217660E+01 0.250184E-01 + queue fft (message passing): 0.152461E+01 0.175242E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:34 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 71 -208.87005474 -5.0D-03 0.54993 0.18463 0.00445 0.01490 5779.0 + + + Forcing step in negative mode 1 eval=-1.3D+01 grad= 9.8D-02 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99977331172678 48.00000000000001 2.2668827321581375E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.149 0.832 > + a2=< -0.072 10.970 0.035 > + a3=< -1.310 -0.008 9.969 > + reciprocal: b1=< 0.940 0.006 0.124 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.002 0.620 > + lattice: a= 6.628 b= 10.970 c= 10.054 + alpha= 89.816 beta= 90.273 gamma= 91.634 + omega= 730.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503333 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088670132E+03 -0.11838E-03 0.23162E-01 + 20 -0.2088672283E+03 -0.23236E-05 0.63186E-05 + 30 -0.2088672329E+03 -0.40857E-07 0.11160E-06 + 40 -0.2088672330E+03 -0.84177E-09 0.14853E-08 + 50 -0.2088672330E+03 -0.59448E-09 0.23482E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088672330E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2247441812E+02 ( 0.46822E+00/electron) + hartree energy : 0.4641062567E+02 ( 0.96689E+00/electron) + exc-corr energy : -0.5254793986E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2003408793E+03 ( -0.95400E+01/ion) + + kinetic (planewave) : 0.1481559524E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1463105588E+03 ( -0.30481E+01/electron) + V_nl (planewave) : -0.4234433088E+01 ( -0.88217E-01/electron) + V_Coul (planewave) : 0.9282125134E+02 ( 0.19338E+01/electron) + V_xc. (planewave) : -0.6795779369E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8483056687E+00 + + orbital energies: + 0.6258788E+00 ( 17.031eV) + 0.6072338E+00 ( 16.524eV) + 0.5827500E+00 ( 15.858eV) + 0.5820673E+00 ( 15.839eV) + 0.5558979E+00 ( 15.127eV) + 0.5293193E+00 ( 14.404eV) + 0.5272429E+00 ( 14.347eV) + 0.5193831E+00 ( 14.133eV) + 0.5074112E+00 ( 13.807eV) + 0.4968671E+00 ( 13.521eV) + 0.4749342E+00 ( 12.924eV) + 0.4662472E+00 ( 12.687eV) + 0.4541700E+00 ( 12.359eV) + 0.4274327E+00 ( 11.631eV) + 0.4256243E+00 ( 11.582eV) + 0.4118604E+00 ( 11.207eV) + 0.4111883E+00 ( 11.189eV) + 0.3909595E+00 ( 10.639eV) + 0.3853783E+00 ( 10.487eV) + 0.3670210E+00 ( 9.987eV) + 0.3455075E+00 ( 9.402eV) + 0.3309655E+00 ( 9.006eV) + 0.3133883E+00 ( 8.528eV) + 0.3055820E+00 ( 8.315eV) + 0.3039133E+00 ( 8.270eV) + 0.3026670E+00 ( 8.236eV) + 0.2819377E+00 ( 7.672eV) + 0.2639569E+00 ( 7.183eV) + 0.2520770E+00 ( 6.859eV) + 0.2150740E+00 ( 5.853eV) + 0.2053385E+00 ( 5.588eV) + 0.1881874E+00 ( 5.121eV) + 0.1874880E+00 ( 5.102eV) + 0.1668762E+00 ( 4.541eV) + 0.1603551E+00 ( 4.364eV) + 0.1085010E+00 ( 2.952eV) + -0.4808842E-01 ( -1.309eV) + -0.7961288E-01 ( -2.166eV) + -0.1184170E+00 ( -3.222eV) + -0.1464781E+00 ( -3.986eV) + -0.1710879E+00 ( -4.656eV) + -0.1721786E+00 ( -4.685eV) + -0.1852696E+00 ( -5.041eV) + -0.2354516E+00 ( -6.407eV) + -0.2592376E+00 ( -7.054eV) + -0.2928089E+00 ( -7.968eV) + -0.3238585E+00 ( -8.813eV) + -0.4109848E+00 ( -11.184eV) + + Total PSPW energy : -0.2088672330E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306711E+01 + main loop : 0.152582E+02 + epilogue : 0.370910E-01 + total : 0.183624E+02 + cputime/step: 0.160613E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116091E+00 0.122201E-02 + dot products : 0.308844E+01 0.325098E-01 + geodesic : 0.276901E+01 0.291474E-01 + ffm_dgemm : 0.505388E+00 0.531988E-02 + fmf_dgemm : 0.213450E+01 0.224684E-01 + m_diagonalize : 0.483882E-01 0.509350E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335505E+00 0.353163E-02 + local pseudopotentials : 0.581980E-03 0.612610E-05 + non-local pseudopotentials : 0.404109E+01 0.425378E-01 + hartree potentials : 0.148907E-01 0.156744E-03 + ion-ion interaction : 0.147557E+01 0.155323E-01 + structure factors : 0.122213E+00 0.128645E-02 + phase factors : 0.610352E-04 0.642475E-06 + masking and packing : 0.423104E+00 0.445372E-02 + queue fft : 0.437004E+01 0.460004E-01 + queue fft (serial) : 0.235989E+01 0.248410E-01 + queue fft (message passing): 0.163633E+01 0.172245E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:53 2011 <<< + Line search: + step= 0.90 grad=-1.9D-02 hess= 2.4D-02 energy= -208.867233 mode=bracket + new step= 0.39 predicted energy= -208.873636 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.581 -0.140 0.823 > + a2=< -0.068 10.974 0.032 > + a3=< -1.314 -0.013 9.973 > + reciprocal: b1=< 0.939 0.005 0.124 > + b2=< 0.012 0.573 0.002 > + b3=< -0.078 -0.002 0.620 > + lattice: a= 6.634 b= 10.975 c= 10.060 + alpha= 89.864 beta= 90.380 gamma= 91.535 + omega= 732.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088706276E+03 -0.42629E-04 0.75999E-02 + 20 -0.2088707044E+03 -0.83969E-06 0.22735E-05 + 30 -0.2088707061E+03 -0.14800E-07 0.41818E-07 + 40 -0.2088707061E+03 -0.97252E-09 0.45685E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088707061E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2239066958E+02 ( 0.46647E+00/electron) + hartree energy : 0.4658105028E+02 ( 0.97044E+00/electron) + exc-corr energy : -0.5253268144E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.2000864507E+03 ( -0.95279E+01/ion) + + kinetic (planewave) : 0.1481086764E+03 ( 0.30856E+01/electron) + V_local (planewave) : -0.1466970199E+03 ( -0.30562E+01/electron) + V_nl (planewave) : -0.4244280754E+01 ( -0.88423E-01/electron) + V_Coul (planewave) : 0.9316210056E+02 ( 0.19409E+01/electron) + V_xc. (planewave) : -0.6793880676E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8488227015E+00 + + orbital energies: + 0.6255505E+00 ( 17.022eV) + 0.6065392E+00 ( 16.505eV) + 0.5824490E+00 ( 15.849eV) + 0.5823923E+00 ( 15.848eV) + 0.5552414E+00 ( 15.109eV) + 0.5276570E+00 ( 14.358eV) + 0.5272784E+00 ( 14.348eV) + 0.5192832E+00 ( 14.131eV) + 0.5063951E+00 ( 13.780eV) + 0.4973864E+00 ( 13.535eV) + 0.4745054E+00 ( 12.912eV) + 0.4649235E+00 ( 12.651eV) + 0.4529099E+00 ( 12.324eV) + 0.4272715E+00 ( 11.627eV) + 0.4247756E+00 ( 11.559eV) + 0.4108483E+00 ( 11.180eV) + 0.4086683E+00 ( 11.121eV) + 0.3899268E+00 ( 10.611eV) + 0.3850639E+00 ( 10.478eV) + 0.3663304E+00 ( 9.968eV) + 0.3444910E+00 ( 9.374eV) + 0.3307274E+00 ( 9.000eV) + 0.3111514E+00 ( 8.467eV) + 0.3051390E+00 ( 8.303eV) + 0.3034512E+00 ( 8.257eV) + 0.3016069E+00 ( 8.207eV) + 0.2807148E+00 ( 7.639eV) + 0.2623336E+00 ( 7.139eV) + 0.2517019E+00 ( 6.849eV) + 0.2138651E+00 ( 5.820eV) + 0.2050479E+00 ( 5.580eV) + 0.1865191E+00 ( 5.075eV) + 0.1860831E+00 ( 5.064eV) + 0.1653039E+00 ( 4.498eV) + 0.1585304E+00 ( 4.314eV) + 0.1065336E+00 ( 2.899eV) + -0.4762901E-01 ( -1.296eV) + -0.8001669E-01 ( -2.177eV) + -0.1188208E+00 ( -3.233eV) + -0.1467725E+00 ( -3.994eV) + -0.1722656E+00 ( -4.688eV) + -0.1725800E+00 ( -4.696eV) + -0.1869656E+00 ( -5.088eV) + -0.2354724E+00 ( -6.408eV) + -0.2604857E+00 ( -7.088eV) + -0.2950672E+00 ( -8.029eV) + -0.3250615E+00 ( -8.845eV) + -0.4121245E+00 ( -11.215eV) + + Total PSPW energy : -0.2088707061E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305169E+01 + main loop : 0.135717E+02 + epilogue : 0.375359E-01 + total : 0.166609E+02 + cputime/step: 0.161567E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.103358E+00 0.123045E-02 + dot products : 0.272696E+01 0.324638E-01 + geodesic : 0.259641E+01 0.309097E-01 + ffm_dgemm : 0.453403E+00 0.539765E-02 + fmf_dgemm : 0.198706E+01 0.236554E-01 + m_diagonalize : 0.436089E-01 0.519154E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296164E+00 0.352576E-02 + local pseudopotentials : 0.556946E-03 0.663031E-05 + non-local pseudopotentials : 0.357121E+01 0.425144E-01 + hartree potentials : 0.140381E-01 0.167120E-03 + ion-ion interaction : 0.117955E+01 0.140423E-01 + structure factors : 0.103751E+00 0.123513E-02 + phase factors : 0.550747E-04 0.655651E-06 + masking and packing : 0.379613E+00 0.451920E-02 + queue fft : 0.387061E+01 0.460786E-01 + queue fft (serial) : 0.208471E+01 0.248180E-01 + queue fft (message passing): 0.145319E+01 0.172999E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:09 2011 <<< + + -------- + Step 72 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.03247494 5.31582026 3.22772098 + 2 Si 14.0000 4.16667076 5.50563709 7.60043841 + 3 Si 14.0000 1.10922585 9.74674226 4.41889697 + 4 Si 14.0000 4.08991985 1.07471509 6.40926241 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82861274 7.78795448 9.01726476 + 7 Mg 12.0000 4.37053297 3.03350287 1.81089463 + 8 O 8.0000 0.96282589 8.22845409 1.88735861 + 9 O 8.0000 4.23631981 2.59300325 8.94080078 + 10 O 8.0000 3.62763809 6.72219006 4.28470413 + 11 O 8.0000 1.57150762 4.09926729 6.54345525 + 12 O 8.0000 1.60240596 4.42702927 0.34729881 + 13 O 8.0000 3.59673975 6.39442808 10.48086058 + 14 O 8.0000 1.68283541 1.39327441 2.80623123 + 15 O 8.0000 3.51631029 9.42818294 8.02192816 + 16 O 8.0000 4.45273037 10.43807615 3.89268139 + 17 O 8.0000 0.74641533 0.38338120 6.93547799 + 18 O 8.0000 -0.03755862 7.31875904 5.87380648 + 19 O 8.0000 5.23670433 3.50269831 4.95435291 + 20 H 1.0000 4.73062642 7.84404726 3.37274851 + 21 H 1.0000 0.46851929 2.97741009 7.45541088 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.581 -0.140 0.823 > + a2=< -0.068 10.974 0.032 > + a3=< -1.314 -0.013 9.973 > + a= 6.634 b= 10.975 c= 10.060 + alpha= 89.864 beta= 90.380 gamma= 91.535 + omega= 732.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.939 0.005 0.124 > + b2=< 0.012 0.573 0.002 > + b3=< -0.078 -0.002 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:09 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.581 -0.140 0.823 > + a2=< -0.068 10.974 0.032 > + a3=< -1.314 -0.013 9.973 > + reciprocal: b1=< 0.939 0.005 0.124 > + b2=< 0.012 0.573 0.002 > + b3=< -0.078 -0.002 0.620 > + lattice: a= 6.634 b= 10.975 c= 10.060 + alpha= 89.864 beta= 90.380 gamma= 91.535 + omega= 732.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1686 waves 1686 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088707061E+03 -0.39546E-09 0.42469E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088707061E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2239066925E+02 ( 0.46647E+00/electron) + hartree energy : 0.4658104992E+02 ( 0.97044E+00/electron) + exc-corr energy : -0.5253268133E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.2000864507E+03 ( -0.95279E+01/ion) + + kinetic (planewave) : 0.1481086750E+03 ( 0.30856E+01/electron) + V_local (planewave) : -0.1466970193E+03 ( -0.30562E+01/electron) + V_nl (planewave) : -0.4244279665E+01 ( -0.88422E-01/electron) + V_Coul (planewave) : 0.9316209984E+02 ( 0.19409E+01/electron) + V_xc. (planewave) : -0.6793880662E+02 ( -0.14154E+01/electron) + Virial Coefficient : -0.8488227023E+00 + + orbital energies: + 0.6255505E+00 ( 17.022eV) + 0.6065392E+00 ( 16.505eV) + 0.5824490E+00 ( 15.849eV) + 0.5823923E+00 ( 15.848eV) + 0.5552414E+00 ( 15.109eV) + 0.5276570E+00 ( 14.358eV) + 0.5272784E+00 ( 14.348eV) + 0.5192832E+00 ( 14.131eV) + 0.5063951E+00 ( 13.780eV) + 0.4973864E+00 ( 13.535eV) + 0.4745053E+00 ( 12.912eV) + 0.4649235E+00 ( 12.651eV) + 0.4529099E+00 ( 12.324eV) + 0.4272715E+00 ( 11.627eV) + 0.4247756E+00 ( 11.559eV) + 0.4108483E+00 ( 11.180eV) + 0.4086683E+00 ( 11.121eV) + 0.3899268E+00 ( 10.611eV) + 0.3850639E+00 ( 10.478eV) + 0.3663304E+00 ( 9.968eV) + 0.3444910E+00 ( 9.374eV) + 0.3307274E+00 ( 9.000eV) + 0.3111514E+00 ( 8.467eV) + 0.3051390E+00 ( 8.303eV) + 0.3034512E+00 ( 8.257eV) + 0.3016069E+00 ( 8.207eV) + 0.2807148E+00 ( 7.639eV) + 0.2623336E+00 ( 7.139eV) + 0.2517019E+00 ( 6.849eV) + 0.2138651E+00 ( 5.820eV) + 0.2050479E+00 ( 5.580eV) + 0.1865191E+00 ( 5.075eV) + 0.1860831E+00 ( 5.064eV) + 0.1653039E+00 ( 4.498eV) + 0.1585304E+00 ( 4.314eV) + 0.1065336E+00 ( 2.899eV) + -0.4762902E-01 ( -1.296eV) + -0.8001670E-01 ( -2.177eV) + -0.1188208E+00 ( -3.233eV) + -0.1467725E+00 ( -3.994eV) + -0.1722656E+00 ( -4.688eV) + -0.1725800E+00 ( -4.696eV) + -0.1869656E+00 ( -5.088eV) + -0.2354724E+00 ( -6.408eV) + -0.2604857E+00 ( -7.088eV) + -0.2950672E+00 ( -8.029eV) + -0.3250615E+00 ( -8.845eV) + -0.4121245E+00 ( -11.215eV) + + Total PSPW energy : -0.2088707061E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.02258 -0.01682 -0.00613 ) + 2 Si ( -0.02258 0.01682 0.00613 ) + 3 Si ( 0.01168 -0.00505 -0.00055 ) + 4 Si ( -0.01168 0.00505 0.00055 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00739 -0.03610 -0.01793 ) + 7 Mg ( -0.00739 0.03610 0.01793 ) + 8 O ( 0.00870 0.01997 -0.00757 ) + 9 O ( -0.00870 -0.01997 0.00757 ) + 10 O ( -0.01581 -0.01363 0.04979 ) + 11 O ( 0.01581 0.01363 -0.04979 ) + 12 O ( 0.00298 0.00612 0.03046 ) + 13 O ( -0.00298 -0.00612 -0.03046 ) + 14 O ( -0.00406 0.00673 -0.04622 ) + 15 O ( 0.00406 -0.00673 0.04622 ) + 16 O ( 0.01539 -0.01261 0.00679 ) + 17 O ( -0.01539 0.01261 -0.00679 ) + 18 O ( 0.02127 -0.00858 -0.02805 ) + 19 O ( -0.02127 0.00858 0.02805 ) + 20 H ( -0.00012 -0.00934 -0.02127 ) + 21 H ( 0.00012 0.00934 0.02127 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.152227E+00 + |F|/nion = 0.724889E-02 + max|Fatom|= 0.539940E-01 ( 2.777eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.06239 0.05767 -0.02185 ) + ( 0.08881 0.01388 -0.03116 ) + ( -0.00518 -0.02156 0.10051 ) + =================================================== + |S| = 0.16535E+00 + pressure = 0.589E-01 au + = 0.173E+02 Mbar + = 0.173E+04 GPa + = 0.171E+08 atm + + + dE/da = 0.05938 + dE/db = 0.01346 + dE/dc = 0.10254 + dE/dalpha = 0.31392 + dE/dbeta = 0.08764 + dE/dgamma = -0.59745 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222920E+00 + main loop : 0.557534E+01 + epilogue : 0.379500E-01 + total : 0.583621E+01 + cputime/step: 0.139384E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.332813E-01 0.832033E-02 + dot products : 0.374150E+00 0.935374E-01 + geodesic : 0.463932E-01 0.115983E-01 + ffm_dgemm : 0.136697E-01 0.341743E-02 + fmf_dgemm : 0.424752E-01 0.106188E-01 + m_diagonalize : 0.243711E-02 0.609279E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141101E-01 0.352752E-02 + local pseudopotentials : 0.448298E-02 0.112075E-02 + non-local pseudopotentials : 0.594320E+00 0.148580E+00 + hartree potentials : 0.643730E-03 0.160933E-03 + ion-ion interaction : 0.123754E+01 0.309385E+00 + structure factors : 0.321810E-01 0.804526E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.460296E-01 0.115074E-01 + queue fft : 0.182068E+00 0.455171E-01 + queue fft (serial) : 0.996723E-01 0.249181E-01 + queue fft (message passing): 0.676272E-01 0.169068E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:15 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 72 -208.87070610 -6.5D-04 0.51758 0.17903 0.00193 0.00691 5819.9 + + + Forcing step in negative mode 1 eval=-1.3D+01 grad= 9.0D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963503426608 48.00000000000000 3.6496573391531228E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.160 0.841 > + a2=< -0.077 10.965 0.038 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.049 + alpha= 89.759 beta= 90.159 gamma= 91.757 + omega= 729.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62477169 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088713820E+03 -0.25926E-03 0.49189E-01 + 20 -0.2088718486E+03 -0.47022E-05 0.13097E-04 + 30 -0.2088718584E+03 -0.97334E-07 0.29405E-06 + 40 -0.2088718586E+03 -0.19177E-08 0.35951E-08 + 50 -0.2088718586E+03 -0.92722E-09 0.17441E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088718586E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2258258915E+02 ( 0.47047E+00/electron) + hartree energy : 0.4608764178E+02 ( 0.96016E+00/electron) + exc-corr energy : -0.5255787993E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007778385E+03 ( -0.95608E+01/ion) + + kinetic (planewave) : 0.1481740860E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455982475E+03 ( -0.30333E+01/electron) + V_nl (planewave) : -0.4199620481E+01 ( -0.87492E-01/electron) + V_Coul (planewave) : 0.9217528356E+02 ( 0.19203E+01/electron) + V_xc. (planewave) : -0.6796891246E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8475942065E+00 + + orbital energies: + 0.6247667E+00 ( 17.001eV) + 0.6078745E+00 ( 16.541eV) + 0.5828864E+00 ( 15.861eV) + 0.5808437E+00 ( 15.806eV) + 0.5557192E+00 ( 15.122eV) + 0.5315814E+00 ( 14.465eV) + 0.5251919E+00 ( 14.291eV) + 0.5194077E+00 ( 14.134eV) + 0.5059120E+00 ( 13.767eV) + 0.4942337E+00 ( 13.449eV) + 0.4752706E+00 ( 12.933eV) + 0.4681432E+00 ( 12.739eV) + 0.4554016E+00 ( 12.392eV) + 0.4267206E+00 ( 11.612eV) + 0.4260196E+00 ( 11.593eV) + 0.4140973E+00 ( 11.268eV) + 0.4125947E+00 ( 11.227eV) + 0.3932044E+00 ( 10.700eV) + 0.3858967E+00 ( 10.501eV) + 0.3659119E+00 ( 9.957eV) + 0.3465167E+00 ( 9.429eV) + 0.3311937E+00 ( 9.012eV) + 0.3187381E+00 ( 8.673eV) + 0.3071567E+00 ( 8.358eV) + 0.3064443E+00 ( 8.339eV) + 0.3003766E+00 ( 8.174eV) + 0.2838836E+00 ( 7.725eV) + 0.2678923E+00 ( 7.290eV) + 0.2536236E+00 ( 6.902eV) + 0.2171729E+00 ( 5.910eV) + 0.2049651E+00 ( 5.577eV) + 0.1922810E+00 ( 5.232eV) + 0.1897243E+00 ( 5.163eV) + 0.1690003E+00 ( 4.599eV) + 0.1639793E+00 ( 4.462eV) + 0.1146761E+00 ( 3.121eV) + -0.5086147E-01 ( -1.384eV) + -0.8017968E-01 ( -2.182eV) + -0.1179229E+00 ( -3.209eV) + -0.1470812E+00 ( -4.002eV) + -0.1674770E+00 ( -4.557eV) + -0.1712517E+00 ( -4.660eV) + -0.1832503E+00 ( -4.987eV) + -0.2349507E+00 ( -6.393eV) + -0.2569495E+00 ( -6.992eV) + -0.2903652E+00 ( -7.901eV) + -0.3192222E+00 ( -8.687eV) + -0.4084958E+00 ( -11.116eV) + + Total PSPW energy : -0.2088718586E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306177E+01 + main loop : 0.160112E+02 + epilogue : 0.369570E-01 + total : 0.191100E+02 + cputime/step: 0.166784E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118871E+00 0.123824E-02 + dot products : 0.326610E+01 0.340218E-01 + geodesic : 0.297735E+01 0.310140E-01 + ffm_dgemm : 0.517180E+00 0.538729E-02 + fmf_dgemm : 0.226944E+01 0.236400E-01 + m_diagonalize : 0.492849E-01 0.513385E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338919E+00 0.353040E-02 + local pseudopotentials : 0.607014E-03 0.632306E-05 + non-local pseudopotentials : 0.429731E+01 0.447636E-01 + hartree potentials : 0.157983E-01 0.164566E-03 + ion-ion interaction : 0.147565E+01 0.153714E-01 + structure factors : 0.126864E+00 0.132150E-02 + phase factors : 0.627041E-04 0.653168E-06 + masking and packing : 0.438318E+00 0.456582E-02 + queue fft : 0.448476E+01 0.467163E-01 + queue fft (serial) : 0.238741E+01 0.248688E-01 + queue fft (message passing): 0.171009E+01 0.178134E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:34 2011 <<< + Line search: + step= 1.00 grad=-2.6D-02 hess= 2.4D-02 energy= -208.871859 mode=downhill + new step= 0.52 predicted energy= -208.877404 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995526791617 48.00000000000000 4.4732083829046587E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.150 0.833 > + a2=< -0.072 10.969 0.035 > + a3=< -1.309 -0.007 9.968 > + reciprocal: b1=< 0.940 0.006 0.124 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.002 0.620 > + lattice: a= 6.628 b= 10.970 c= 10.054 + alpha= 89.809 beta= 90.265 gamma= 91.651 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498934 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088717707E+03 -0.63707E-04 0.11223E-01 + 20 -0.2088718825E+03 -0.11265E-05 0.31542E-05 + 30 -0.2088718849E+03 -0.24518E-07 0.72704E-07 + 40 -0.2088718850E+03 -0.71113E-09 0.84663E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088718850E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2248817074E+02 ( 0.46850E+00/electron) + hartree energy : 0.4632018202E+02 ( 0.96500E+00/electron) + exc-corr energy : -0.5254633265E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2004487270E+03 ( -0.95452E+01/ion) + + kinetic (planewave) : 0.1481457239E+03 ( 0.30864E+01/electron) + V_local (planewave) : -0.1461165965E+03 ( -0.30441E+01/electron) + V_nl (planewave) : -0.4226134662E+01 ( -0.88044E-01/electron) + V_Coul (planewave) : 0.9264036405E+02 ( 0.19300E+01/electron) + V_xc. (planewave) : -0.6795518600E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8482023635E+00 + + orbital energies: + 0.6251642E+00 ( 17.012eV) + 0.6073058E+00 ( 16.526eV) + 0.5827106E+00 ( 15.856eV) + 0.5816570E+00 ( 15.828eV) + 0.5552788E+00 ( 15.110eV) + 0.5295412E+00 ( 14.410eV) + 0.5262576E+00 ( 14.320eV) + 0.5192269E+00 ( 14.129eV) + 0.5066246E+00 ( 13.786eV) + 0.4956125E+00 ( 13.486eV) + 0.4750550E+00 ( 12.927eV) + 0.4666269E+00 ( 12.698eV) + 0.4542730E+00 ( 12.361eV) + 0.4267208E+00 ( 11.612eV) + 0.4254494E+00 ( 11.577eV) + 0.4118253E+00 ( 11.206eV) + 0.4114612E+00 ( 11.197eV) + 0.3916522E+00 ( 10.657eV) + 0.3855128E+00 ( 10.490eV) + 0.3661536E+00 ( 9.964eV) + 0.3455074E+00 ( 9.402eV) + 0.3309242E+00 ( 9.005eV) + 0.3146938E+00 ( 8.563eV) + 0.3059091E+00 ( 8.324eV) + 0.3044958E+00 ( 8.286eV) + 0.3019392E+00 ( 8.216eV) + 0.2824635E+00 ( 7.686eV) + 0.2646689E+00 ( 7.202eV) + 0.2526178E+00 ( 6.874eV) + 0.2155552E+00 ( 5.866eV) + 0.2053561E+00 ( 5.588eV) + 0.1894231E+00 ( 5.155eV) + 0.1879769E+00 ( 5.115eV) + 0.1673165E+00 ( 4.553eV) + 0.1610983E+00 ( 4.384eV) + 0.1102542E+00 ( 3.000eV) + -0.4906503E-01 ( -1.335eV) + -0.7999912E-01 ( -2.177eV) + -0.1182891E+00 ( -3.219eV) + -0.1469618E+00 ( -3.999eV) + -0.1700808E+00 ( -4.628eV) + -0.1718594E+00 ( -4.677eV) + -0.1851331E+00 ( -5.038eV) + -0.2351565E+00 ( -6.399eV) + -0.2585869E+00 ( -7.037eV) + -0.2925309E+00 ( -7.960eV) + -0.3222452E+00 ( -8.769eV) + -0.4103165E+00 ( -11.165eV) + + Total PSPW energy : -0.2088718850E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306193E+01 + main loop : 0.143029E+02 + epilogue : 0.373251E-01 + total : 0.174022E+02 + cputime/step: 0.158921E+00 ( 90 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.111061E+00 0.123401E-02 + dot products : 0.297063E+01 0.330070E-01 + geodesic : 0.260479E+01 0.289422E-01 + ffm_dgemm : 0.479961E+00 0.533290E-02 + fmf_dgemm : 0.203110E+01 0.225677E-01 + m_diagonalize : 0.456491E-01 0.507212E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.317989E+00 0.353321E-02 + local pseudopotentials : 0.607967E-03 0.675519E-05 + non-local pseudopotentials : 0.387678E+01 0.430753E-01 + hartree potentials : 0.147345E-01 0.163717E-03 + ion-ion interaction : 0.118026E+01 0.131140E-01 + structure factors : 0.108370E+00 0.120411E-02 + phase factors : 0.658035E-04 0.731150E-06 + masking and packing : 0.406267E+00 0.451408E-02 + queue fft : 0.415672E+01 0.461857E-01 + queue fft (serial) : 0.223998E+01 0.248887E-01 + queue fft (message passing): 0.156301E+01 0.173668E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:52 2011 <<< + + -------- + Step 73 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04031902 5.31036164 3.24569443 + 2 Si 14.0000 4.15139239 5.50179023 7.59018536 + 3 Si 14.0000 1.08269043 9.75837162 4.40978765 + 4 Si 14.0000 4.10902098 1.05378024 6.42609214 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83891803 7.77284265 9.01421208 + 7 Mg 12.0000 4.35279339 3.03930921 1.82166772 + 8 O 8.0000 0.95698485 8.22745383 1.88382686 + 9 O 8.0000 4.23472656 2.58469804 8.95205293 + 10 O 8.0000 3.61655579 6.72336136 4.30733821 + 11 O 8.0000 1.57515562 4.08879050 6.52854159 + 12 O 8.0000 1.60115685 4.43278744 0.36549248 + 13 O 8.0000 3.59055456 6.37936442 10.47038732 + 14 O 8.0000 1.68370650 1.38546725 2.79084007 + 15 O 8.0000 3.50800491 9.42668462 8.04503973 + 16 O 8.0000 4.46549207 10.41659063 3.90307746 + 17 O 8.0000 0.72621935 0.39556124 6.93280233 + 18 O 8.0000 -0.04708649 7.32674303 5.88394110 + 19 O 8.0000 5.23879790 3.48540883 4.95193870 + 20 H 1.0000 4.72336801 7.76687777 3.28190340 + 21 H 1.0000 0.46834341 3.04527410 7.55397640 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.150 0.833 > + a2=< -0.072 10.969 0.035 > + a3=< -1.309 -0.007 9.968 > + a= 6.628 b= 10.970 c= 10.054 + alpha= 89.809 beta= 90.265 gamma= 91.651 + omega= 730.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.124 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.002 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.150 0.833 > + a2=< -0.072 10.969 0.035 > + a3=< -1.309 -0.007 9.968 > + reciprocal: b1=< 0.940 0.006 0.124 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.002 0.620 > + lattice: a= 6.628 b= 10.970 c= 10.054 + alpha= 89.809 beta= 90.265 gamma= 91.651 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498934 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088718850E+03 -0.28935E-09 0.30199E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088718850E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2248817034E+02 ( 0.46850E+00/electron) + hartree energy : 0.4632018161E+02 ( 0.96500E+00/electron) + exc-corr energy : -0.5254633259E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2004487270E+03 ( -0.95452E+01/ion) + + kinetic (planewave) : 0.1481457234E+03 ( 0.30864E+01/electron) + V_local (planewave) : -0.1461165964E+03 ( -0.30441E+01/electron) + V_nl (planewave) : -0.4226133994E+01 ( -0.88044E-01/electron) + V_Coul (planewave) : 0.9264036322E+02 ( 0.19300E+01/electron) + V_xc. (planewave) : -0.6795518592E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8482023657E+00 + + orbital energies: + 0.6251642E+00 ( 17.012eV) + 0.6073058E+00 ( 16.526eV) + 0.5827106E+00 ( 15.856eV) + 0.5816570E+00 ( 15.828eV) + 0.5552788E+00 ( 15.110eV) + 0.5295412E+00 ( 14.410eV) + 0.5262576E+00 ( 14.320eV) + 0.5192269E+00 ( 14.129eV) + 0.5066246E+00 ( 13.786eV) + 0.4956125E+00 ( 13.486eV) + 0.4750550E+00 ( 12.927eV) + 0.4666269E+00 ( 12.698eV) + 0.4542730E+00 ( 12.361eV) + 0.4267207E+00 ( 11.612eV) + 0.4254494E+00 ( 11.577eV) + 0.4118253E+00 ( 11.206eV) + 0.4114612E+00 ( 11.197eV) + 0.3916522E+00 ( 10.657eV) + 0.3855128E+00 ( 10.490eV) + 0.3661536E+00 ( 9.964eV) + 0.3455074E+00 ( 9.402eV) + 0.3309242E+00 ( 9.005eV) + 0.3146938E+00 ( 8.563eV) + 0.3059091E+00 ( 8.324eV) + 0.3044958E+00 ( 8.286eV) + 0.3019392E+00 ( 8.216eV) + 0.2824635E+00 ( 7.686eV) + 0.2646689E+00 ( 7.202eV) + 0.2526178E+00 ( 6.874eV) + 0.2155552E+00 ( 5.866eV) + 0.2053561E+00 ( 5.588eV) + 0.1894231E+00 ( 5.155eV) + 0.1879768E+00 ( 5.115eV) + 0.1673165E+00 ( 4.553eV) + 0.1610983E+00 ( 4.384eV) + 0.1102542E+00 ( 3.000eV) + -0.4906505E-01 ( -1.335eV) + -0.7999914E-01 ( -2.177eV) + -0.1182891E+00 ( -3.219eV) + -0.1469618E+00 ( -3.999eV) + -0.1700808E+00 ( -4.628eV) + -0.1718594E+00 ( -4.677eV) + -0.1851331E+00 ( -5.038eV) + -0.2351565E+00 ( -6.399eV) + -0.2585870E+00 ( -7.037eV) + -0.2925309E+00 ( -7.960eV) + -0.3222452E+00 ( -8.769eV) + -0.4103165E+00 ( -11.165eV) + + Total PSPW energy : -0.2088718850E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.02108 -0.01279 -0.00479 ) + 2 Si ( -0.02108 0.01279 0.00479 ) + 3 Si ( 0.01370 -0.00785 0.00269 ) + 4 Si ( -0.01370 0.00785 -0.00269 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00059 -0.03213 -0.01486 ) + 7 Mg ( -0.00059 0.03213 0.01486 ) + 8 O ( 0.01082 0.01185 -0.00360 ) + 9 O ( -0.01082 -0.01185 0.00360 ) + 10 O ( -0.01380 -0.01785 0.03739 ) + 11 O ( 0.01380 0.01785 -0.03739 ) + 12 O ( 0.00474 0.00992 0.02733 ) + 13 O ( -0.00474 -0.00992 -0.02733 ) + 14 O ( -0.00282 0.00434 -0.03795 ) + 15 O ( 0.00282 -0.00434 0.03795 ) + 16 O ( 0.00909 0.00237 0.01311 ) + 17 O ( -0.00909 -0.00237 -0.01311 ) + 18 O ( 0.02643 -0.01695 -0.03504 ) + 19 O ( -0.02643 0.01695 0.03504 ) + 20 H ( -0.00240 -0.00946 -0.01710 ) + 21 H ( 0.00240 0.00946 0.01710 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.137949E+00 + |F|/nion = 0.656902E-02 + max|Fatom|= 0.470472E-01 ( 2.419eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05646 0.05501 -0.02060 ) + ( 0.08469 0.01390 -0.03010 ) + ( -0.00452 -0.02088 0.09792 ) + =================================================== + |S| = 0.15797E+00 + pressure = 0.561E-01 au + = 0.165E+02 Mbar + = 0.165E+04 GPa + = 0.163E+08 atm + + + dE/da = 0.05351 + dE/db = 0.01347 + dE/dc = 0.09979 + dE/dalpha = 0.30371 + dE/dbeta = 0.07904 + dE/dgamma = -0.56943 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224658E+00 + main loop : 0.560283E+01 + epilogue : 0.384140E-01 + total : 0.586590E+01 + cputime/step: 0.140071E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.336168E-01 0.840420E-02 + dot products : 0.391361E+00 0.978404E-01 + geodesic : 0.458605E-01 0.114651E-01 + ffm_dgemm : 0.141733E-01 0.354332E-02 + fmf_dgemm : 0.412114E-01 0.103028E-01 + m_diagonalize : 0.246501E-02 0.616252E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140910E-01 0.352275E-02 + local pseudopotentials : 0.443482E-02 0.110871E-02 + non-local pseudopotentials : 0.618440E+00 0.154610E+00 + hartree potentials : 0.627041E-03 0.156760E-03 + ion-ion interaction : 0.123826E+01 0.309565E+00 + structure factors : 0.324166E-01 0.810415E-02 + phase factors : 0.622272E-04 0.155568E-04 + masking and packing : 0.454295E-01 0.113574E-01 + queue fft : 0.179058E+00 0.447646E-01 + queue fft (serial) : 0.987136E-01 0.246784E-01 + queue fft (message passing): 0.655391E-01 0.163848E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 73 -208.87188496 -1.2D-03 0.39091 0.16089 0.00331 0.01075 5862.3 + + + Forcing step in negative mode 1 eval=-1.4D+01 grad= 8.9D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99954945604569 48.00000000000000 4.5054395430810246E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.560 -0.171 0.849 > + a2=< -0.081 10.960 0.040 > + a3=< -1.301 0.005 9.959 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.617 b= 10.960 c= 10.043 + alpha= 89.709 beta= 90.070 gamma= 91.874 + omega= 728.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62460561 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088573981E+03 -0.35825E-03 0.78524E-01 + 20 -0.2088580514E+03 -0.61906E-05 0.19216E-04 + 30 -0.2088580639E+03 -0.12321E-06 0.33278E-06 + 40 -0.2088580642E+03 -0.25642E-08 0.46662E-08 + 50 -0.2088580642E+03 -0.87422E-09 0.41290E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:46:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088580642E+03 ( -0.99456E+01/ion) + total orbital energy: 0.2259387718E+02 ( 0.47071E+00/electron) + hartree energy : 0.4592828180E+02 ( 0.95684E+00/electron) + exc-corr energy : -0.5257807797E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2009395281E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1482272727E+03 ( 0.30881E+01/electron) + V_local (planewave) : -0.1453266769E+03 ( -0.30276E+01/electron) + V_nl (planewave) : -0.4169335760E+01 ( -0.86861E-01/electron) + V_Coul (planewave) : 0.9185656361E+02 ( 0.19137E+01/electron) + V_xc. (planewave) : -0.6799394653E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8475727391E+00 + + orbital energies: + 0.6215791E+00 ( 16.914eV) + 0.6081483E+00 ( 16.549eV) + 0.5815064E+00 ( 15.824eV) + 0.5773932E+00 ( 15.712eV) + 0.5546535E+00 ( 15.093eV) + 0.5353166E+00 ( 14.567eV) + 0.5239754E+00 ( 14.258eV) + 0.5193197E+00 ( 14.132eV) + 0.5015824E+00 ( 13.649eV) + 0.4900851E+00 ( 13.336eV) + 0.4750113E+00 ( 12.926eV) + 0.4681310E+00 ( 12.739eV) + 0.4580071E+00 ( 12.463eV) + 0.4263607E+00 ( 11.602eV) + 0.4255826E+00 ( 11.581eV) + 0.4143553E+00 ( 11.275eV) + 0.4136066E+00 ( 11.255eV) + 0.3956918E+00 ( 10.767eV) + 0.3864828E+00 ( 10.517eV) + 0.3654070E+00 ( 9.943eV) + 0.3473558E+00 ( 9.452eV) + 0.3315817E+00 ( 9.023eV) + 0.3211698E+00 ( 8.740eV) + 0.3110273E+00 ( 8.464eV) + 0.3093074E+00 ( 8.417eV) + 0.2962710E+00 ( 8.062eV) + 0.2852231E+00 ( 7.761eV) + 0.2707335E+00 ( 7.367eV) + 0.2540730E+00 ( 6.914eV) + 0.2198337E+00 ( 5.982eV) + 0.2047617E+00 ( 5.572eV) + 0.1959039E+00 ( 5.331eV) + 0.1912036E+00 ( 5.203eV) + 0.1670621E+00 ( 4.546eV) + 0.1630498E+00 ( 4.437eV) + 0.1168386E+00 ( 3.179eV) + -0.5442787E-01 ( -1.481eV) + -0.8135346E-01 ( -2.214eV) + -0.1190275E+00 ( -3.239eV) + -0.1486782E+00 ( -4.046eV) + -0.1650348E+00 ( -4.491eV) + -0.1736639E+00 ( -4.726eV) + -0.1830281E+00 ( -4.980eV) + -0.2335612E+00 ( -6.356eV) + -0.2561941E+00 ( -6.971eV) + -0.2904911E+00 ( -7.905eV) + -0.3161666E+00 ( -8.603eV) + -0.4090263E+00 ( -11.130eV) + + Total PSPW energy : -0.2088580642E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306083E+01 + main loop : 0.160483E+02 + epilogue : 0.378900E-01 + total : 0.191471E+02 + cputime/step: 0.165447E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120613E+00 0.124343E-02 + dot products : 0.336128E+01 0.346524E-01 + geodesic : 0.302522E+01 0.311878E-01 + ffm_dgemm : 0.530587E+00 0.546997E-02 + fmf_dgemm : 0.223133E+01 0.230034E-01 + m_diagonalize : 0.501676E-01 0.517191E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342043E+00 0.352621E-02 + local pseudopotentials : 0.599146E-03 0.617676E-05 + non-local pseudopotentials : 0.426874E+01 0.440077E-01 + hartree potentials : 0.161674E-01 0.166674E-03 + ion-ion interaction : 0.147525E+01 0.152087E-01 + structure factors : 0.126582E+00 0.130497E-02 + phase factors : 0.569820E-04 0.587444E-06 + masking and packing : 0.438056E+00 0.451604E-02 + queue fft : 0.452040E+01 0.466021E-01 + queue fft (serial) : 0.240487E+01 0.247925E-01 + queue fft (message passing): 0.171987E+01 0.177306E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:46:17 2011 <<< + Line search: + step= 1.00 grad=-2.6D-02 hess= 4.0D-02 energy= -208.858064 mode=bracket + new step= 0.33 predicted energy= -208.876228 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:46:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.157 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.201 gamma= 91.724 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486126 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088745530E+03 -0.17205E-03 0.35530E-01 + 20 -0.2088748604E+03 -0.28848E-05 0.91501E-05 + 30 -0.2088748664E+03 -0.60669E-07 0.16213E-06 + 40 -0.2088748666E+03 -0.13280E-08 0.23451E-08 + 50 -0.2088748666E+03 -0.79196E-09 0.38758E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:46:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088748666E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2251822444E+02 ( 0.46913E+00/electron) + hartree energy : 0.4618941875E+02 ( 0.96228E+00/electron) + exc-corr energy : -0.5255810527E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006152930E+03 ( -0.95531E+01/ion) + + kinetic (planewave) : 0.1481837421E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458603129E+03 ( -0.30388E+01/electron) + V_nl (planewave) : -0.4214316214E+01 ( -0.87798E-01/electron) + V_Coul (planewave) : 0.9237883751E+02 ( 0.19246E+01/electron) + V_xc. (planewave) : -0.6796972604E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480384952E+00 + + orbital energies: + 0.6239381E+00 ( 16.978eV) + 0.6074447E+00 ( 16.530eV) + 0.5822477E+00 ( 15.844eV) + 0.5802385E+00 ( 15.789eV) + 0.5549847E+00 ( 15.102eV) + 0.5309194E+00 ( 14.447eV) + 0.5250620E+00 ( 14.288eV) + 0.5189937E+00 ( 14.123eV) + 0.5050651E+00 ( 13.744eV) + 0.4934345E+00 ( 13.427eV) + 0.4752601E+00 ( 12.933eV) + 0.4669605E+00 ( 12.707eV) + 0.4556071E+00 ( 12.398eV) + 0.4259556E+00 ( 11.591eV) + 0.4259290E+00 ( 11.590eV) + 0.4128543E+00 ( 11.234eV) + 0.4117812E+00 ( 11.205eV) + 0.3931028E+00 ( 10.697eV) + 0.3859521E+00 ( 10.502eV) + 0.3659994E+00 ( 9.959eV) + 0.3460596E+00 ( 9.417eV) + 0.3309794E+00 ( 9.006eV) + 0.3166374E+00 ( 8.616eV) + 0.3071341E+00 ( 8.358eV) + 0.3066428E+00 ( 8.344eV) + 0.3000685E+00 ( 8.165eV) + 0.2834853E+00 ( 7.714eV) + 0.2662996E+00 ( 7.246eV) + 0.2531419E+00 ( 6.888eV) + 0.2168333E+00 ( 5.900eV) + 0.2053099E+00 ( 5.587eV) + 0.1916048E+00 ( 5.214eV) + 0.1889801E+00 ( 5.142eV) + 0.1673643E+00 ( 4.554eV) + 0.1616028E+00 ( 4.397eV) + 0.1121004E+00 ( 3.050eV) + -0.5067931E-01 ( -1.379eV) + -0.8033146E-01 ( -2.186eV) + -0.1184421E+00 ( -3.223eV) + -0.1476519E+00 ( -4.018eV) + -0.1686503E+00 ( -4.589eV) + -0.1725269E+00 ( -4.695eV) + -0.1843791E+00 ( -5.017eV) + -0.2344886E+00 ( -6.381eV) + -0.2576687E+00 ( -7.012eV) + -0.2917103E+00 ( -7.938eV) + -0.3204282E+00 ( -8.719eV) + -0.4099056E+00 ( -11.154eV) + + Total PSPW energy : -0.2088748666E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304699E+01 + main loop : 0.155155E+02 + epilogue : 0.374122E-01 + total : 0.185999E+02 + cputime/step: 0.166834E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114843E+00 0.123487E-02 + dot products : 0.334950E+01 0.360162E-01 + geodesic : 0.287788E+01 0.309450E-01 + ffm_dgemm : 0.505828E+00 0.543901E-02 + fmf_dgemm : 0.210187E+01 0.226008E-01 + m_diagonalize : 0.473869E-01 0.509536E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327851E+00 0.352528E-02 + local pseudopotentials : 0.585079E-03 0.629117E-05 + non-local pseudopotentials : 0.419816E+01 0.451415E-01 + hartree potentials : 0.147984E-01 0.159123E-03 + ion-ion interaction : 0.147484E+01 0.158585E-01 + structure factors : 0.125757E+00 0.135222E-02 + phase factors : 0.629425E-04 0.676801E-06 + masking and packing : 0.422837E+00 0.454664E-02 + queue fft : 0.434832E+01 0.467561E-01 + queue fft (serial) : 0.231361E+01 0.248775E-01 + queue fft (message passing): 0.165989E+01 0.178482E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:46:35 2011 <<< + + -------- + Step 74 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04960146 5.30335215 3.25753957 + 2 Si 14.0000 4.13772845 5.50274735 7.58229099 + 3 Si 14.0000 1.07056151 9.76440260 4.40647592 + 4 Si 14.0000 4.11676840 1.04169691 6.43335465 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84488627 7.75913463 9.00909151 + 7 Mg 12.0000 4.34244365 3.04696488 1.83073906 + 8 O 8.0000 0.95377035 8.22968236 1.88302610 + 9 O 8.0000 4.23355956 2.57641715 8.95680447 + 10 O 8.0000 3.60988089 6.72223375 4.32560533 + 11 O 8.0000 1.57744902 4.08386575 6.51422524 + 12 O 8.0000 1.60619828 4.43943227 0.38315437 + 13 O 8.0000 3.58113163 6.36666724 10.45667620 + 14 O 8.0000 1.67826220 1.37908817 2.77620126 + 15 O 8.0000 3.50906771 9.42701134 8.06362931 + 16 O 8.0000 4.47650733 10.40831688 3.90982710 + 17 O 8.0000 0.71082258 0.39778263 6.93000347 + 18 O 8.0000 -0.05155257 7.33069417 5.88402766 + 19 O 8.0000 5.23888248 3.47540534 4.95580291 + 20 H 1.0000 4.71177693 7.71439297 3.23668355 + 21 H 1.0000 0.47555298 3.09170654 7.60314702 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.569 -0.157 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.624 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.201 gamma= 91.724 + omega= 729.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:46:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.157 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.201 gamma= 91.724 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486126 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088748666E+03 -0.37795E-09 0.37814E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:46:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088748666E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2251822438E+02 ( 0.46913E+00/electron) + hartree energy : 0.4618941870E+02 ( 0.96228E+00/electron) + exc-corr energy : -0.5255810528E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006152930E+03 ( -0.95531E+01/ion) + + kinetic (planewave) : 0.1481837424E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458603133E+03 ( -0.30388E+01/electron) + V_nl (planewave) : -0.4214316117E+01 ( -0.87798E-01/electron) + V_Coul (planewave) : 0.9237883739E+02 ( 0.19246E+01/electron) + V_xc. (planewave) : -0.6796972605E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480384959E+00 + + orbital energies: + 0.6239381E+00 ( 16.978eV) + 0.6074447E+00 ( 16.530eV) + 0.5822477E+00 ( 15.844eV) + 0.5802385E+00 ( 15.789eV) + 0.5549847E+00 ( 15.102eV) + 0.5309194E+00 ( 14.447eV) + 0.5250620E+00 ( 14.288eV) + 0.5189937E+00 ( 14.123eV) + 0.5050651E+00 ( 13.744eV) + 0.4934345E+00 ( 13.427eV) + 0.4752600E+00 ( 12.933eV) + 0.4669605E+00 ( 12.707eV) + 0.4556071E+00 ( 12.398eV) + 0.4259556E+00 ( 11.591eV) + 0.4259290E+00 ( 11.590eV) + 0.4128543E+00 ( 11.234eV) + 0.4117812E+00 ( 11.205eV) + 0.3931028E+00 ( 10.697eV) + 0.3859521E+00 ( 10.502eV) + 0.3659994E+00 ( 9.959eV) + 0.3460596E+00 ( 9.417eV) + 0.3309794E+00 ( 9.006eV) + 0.3166374E+00 ( 8.616eV) + 0.3071340E+00 ( 8.358eV) + 0.3066428E+00 ( 8.344eV) + 0.3000685E+00 ( 8.165eV) + 0.2834853E+00 ( 7.714eV) + 0.2662996E+00 ( 7.246eV) + 0.2531419E+00 ( 6.888eV) + 0.2168333E+00 ( 5.900eV) + 0.2053099E+00 ( 5.587eV) + 0.1916048E+00 ( 5.214eV) + 0.1889801E+00 ( 5.142eV) + 0.1673643E+00 ( 4.554eV) + 0.1616028E+00 ( 4.397eV) + 0.1121004E+00 ( 3.050eV) + -0.5067932E-01 ( -1.379eV) + -0.8033146E-01 ( -2.186eV) + -0.1184421E+00 ( -3.223eV) + -0.1476519E+00 ( -4.018eV) + -0.1686503E+00 ( -4.589eV) + -0.1725269E+00 ( -4.695eV) + -0.1843791E+00 ( -5.017eV) + -0.2344886E+00 ( -6.381eV) + -0.2576687E+00 ( -7.012eV) + -0.2917103E+00 ( -7.938eV) + -0.3204282E+00 ( -8.719eV) + -0.4099056E+00 ( -11.154eV) + + Total PSPW energy : -0.2088748666E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01614 -0.00872 -0.00474 ) + 2 Si ( -0.01614 0.00872 0.00474 ) + 3 Si ( 0.01648 -0.00872 0.00277 ) + 4 Si ( -0.01648 0.00872 -0.00277 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00532 -0.02720 -0.01201 ) + 7 Mg ( 0.00532 0.02720 0.01201 ) + 8 O ( 0.00537 0.00120 -0.00938 ) + 9 O ( -0.00537 -0.00120 0.00938 ) + 10 O ( -0.02143 -0.01848 0.02295 ) + 11 O ( 0.02143 0.01848 -0.02295 ) + 12 O ( 0.00052 0.00136 0.02583 ) + 13 O ( -0.00052 -0.00136 -0.02583 ) + 14 O ( 0.00318 0.01003 -0.03449 ) + 15 O ( -0.00318 -0.01003 0.03449 ) + 16 O ( -0.00181 0.00612 0.01075 ) + 17 O ( 0.00181 -0.00612 -0.01075 ) + 18 O ( 0.02898 -0.02502 -0.02722 ) + 19 O ( -0.02898 0.02502 0.02722 ) + 20 H ( -0.00261 -0.00980 -0.01520 ) + 21 H ( 0.00261 0.00980 0.01520 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.124408E+00 + |F|/nion = 0.592421E-02 + max|Fatom|= 0.469791E-01 ( 2.416eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05483 0.05393 -0.02112 ) + ( 0.08291 0.01410 -0.03004 ) + ( -0.00583 -0.02097 0.09627 ) + =================================================== + |S| = 0.15517E+00 + pressure = 0.551E-01 au + = 0.162E+02 Mbar + = 0.162E+04 GPa + = 0.160E+08 atm + + + dE/da = 0.05167 + dE/db = 0.01366 + dE/dc = 0.09821 + dE/dalpha = 0.30368 + dE/dbeta = 0.08661 + dE/dgamma = -0.55748 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.228502E+00 + main loop : 0.575981E+01 + epilogue : 0.371630E-01 + total : 0.602548E+01 + cputime/step: 0.143995E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342937E-01 0.857341E-02 + dot products : 0.506230E+00 0.126557E+00 + geodesic : 0.492373E-01 0.123093E-01 + ffm_dgemm : 0.162029E-01 0.405073E-02 + fmf_dgemm : 0.444343E-01 0.111086E-01 + m_diagonalize : 0.252986E-02 0.632465E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141158E-01 0.352895E-02 + local pseudopotentials : 0.452137E-02 0.113034E-02 + non-local pseudopotentials : 0.750109E+00 0.187527E+00 + hartree potentials : 0.662327E-03 0.165582E-03 + ion-ion interaction : 0.123755E+01 0.309388E+00 + structure factors : 0.328813E-01 0.822031E-02 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.463886E-01 0.115972E-01 + queue fft : 0.194689E+00 0.486721E-01 + queue fft (serial) : 0.100805E+00 0.252012E-01 + queue fft (message passing): 0.765560E-01 0.191390E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:46:41 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 74 -208.87486656 -3.0D-03 0.34785 0.14392 0.00202 0.00682 5906.1 + + + Forcing step in negative mode 1 eval=-1.4D+01 grad= 8.9D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:46:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970596278301 48.00000000000001 2.9403721698884056E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.178 0.859 > + a2=< -0.083 10.957 0.042 > + a3=< -1.298 0.008 9.956 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.015 0.574 0.002 > + b3=< -0.081 -0.003 0.621 > + lattice: a= 6.614 b= 10.957 c= 10.040 + alpha= 89.678 beta= 89.967 gamma= 91.948 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62457147 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088587124E+03 -0.32125E-03 0.66944E-01 + 20 -0.2088593056E+03 -0.57516E-05 0.18088E-04 + 30 -0.2088593172E+03 -0.11663E-06 0.30251E-06 + 40 -0.2088593174E+03 -0.22067E-08 0.48035E-08 + 50 -0.2088593174E+03 -0.73902E-09 0.34572E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088593174E+03 ( -0.99457E+01/ion) + total orbital energy: 0.2263367787E+02 ( 0.47153E+00/electron) + hartree energy : 0.4573831747E+02 ( 0.95288E+00/electron) + exc-corr energy : -0.5258693030E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2011722232E+03 ( -0.95796E+01/ion) + + kinetic (planewave) : 0.1482556664E+03 ( 0.30887E+01/electron) + V_local (planewave) : -0.1449368220E+03 ( -0.30195E+01/electron) + V_nl (planewave) : -0.4157325782E+01 ( -0.86611E-01/electron) + V_Coul (planewave) : 0.9147663494E+02 ( 0.19058E+01/electron) + V_xc. (planewave) : -0.6800447569E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8473334718E+00 + + orbital energies: + 0.6196415E+00 ( 16.861eV) + 0.6080947E+00 ( 16.547eV) + 0.5822183E+00 ( 15.843eV) + 0.5774834E+00 ( 15.714eV) + 0.5550845E+00 ( 15.105eV) + 0.5366960E+00 ( 14.604eV) + 0.5231297E+00 ( 14.235eV) + 0.5189619E+00 ( 14.122eV) + 0.4995221E+00 ( 13.593eV) + 0.4895704E+00 ( 13.322eV) + 0.4736423E+00 ( 12.889eV) + 0.4680998E+00 ( 12.738eV) + 0.4590081E+00 ( 12.490eV) + 0.4270421E+00 ( 11.620eV) + 0.4269372E+00 ( 11.618eV) + 0.4143261E+00 ( 11.274eV) + 0.4142085E+00 ( 11.271eV) + 0.3962402E+00 ( 10.782eV) + 0.3858745E+00 ( 10.500eV) + 0.3653137E+00 ( 9.941eV) + 0.3478409E+00 ( 9.465eV) + 0.3319395E+00 ( 9.033eV) + 0.3236061E+00 ( 8.806eV) + 0.3121516E+00 ( 8.494eV) + 0.3083785E+00 ( 8.391eV) + 0.2951328E+00 ( 8.031eV) + 0.2860455E+00 ( 7.784eV) + 0.2743835E+00 ( 7.466eV) + 0.2545422E+00 ( 6.927eV) + 0.2214338E+00 ( 6.026eV) + 0.2025219E+00 ( 5.511eV) + 0.1977551E+00 ( 5.381eV) + 0.1927661E+00 ( 5.245eV) + 0.1681414E+00 ( 4.575eV) + 0.1650815E+00 ( 4.492eV) + 0.1201373E+00 ( 3.269eV) + -0.5664801E-01 ( -1.541eV) + -0.8118070E-01 ( -2.209eV) + -0.1196822E+00 ( -3.257eV) + -0.1489856E+00 ( -4.054eV) + -0.1628506E+00 ( -4.431eV) + -0.1739992E+00 ( -4.735eV) + -0.1826371E+00 ( -4.970eV) + -0.2343199E+00 ( -6.376eV) + -0.2550568E+00 ( -6.941eV) + -0.2893264E+00 ( -7.873eV) + -0.3136438E+00 ( -8.535eV) + -0.4077833E+00 ( -11.096eV) + + Total PSPW energy : -0.2088593174E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306054E+01 + main loop : 0.163382E+02 + epilogue : 0.370252E-01 + total : 0.194357E+02 + cputime/step: 0.166716E+00 ( 98 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120429E+00 0.122887E-02 + dot products : 0.363518E+01 0.370936E-01 + geodesic : 0.297119E+01 0.303182E-01 + ffm_dgemm : 0.531188E+00 0.542029E-02 + fmf_dgemm : 0.216318E+01 0.220733E-01 + m_diagonalize : 0.499680E-01 0.509878E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345490E+00 0.352541E-02 + local pseudopotentials : 0.596046E-03 0.608211E-05 + non-local pseudopotentials : 0.446749E+01 0.455867E-01 + hartree potentials : 0.154145E-01 0.157291E-03 + ion-ion interaction : 0.147528E+01 0.150539E-01 + structure factors : 0.130281E+00 0.132940E-02 + phase factors : 0.612736E-04 0.625241E-06 + masking and packing : 0.454724E+00 0.464004E-02 + queue fft : 0.459355E+01 0.468730E-01 + queue fft (serial) : 0.243287E+01 0.248252E-01 + queue fft (message passing): 0.175725E+01 0.179311E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:01 2011 <<< + Line search: + step= 1.00 grad=-2.2D-02 hess= 3.7D-02 energy= -208.859317 mode=bracket + new step= 0.29 predicted energy= -208.878066 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.163 0.844 > + a2=< -0.078 10.964 0.038 > + a3=< -1.304 0.000 9.962 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.621 b= 10.964 c= 10.047 + alpha= 89.747 beta= 90.132 gamma= 91.790 + omega= 729.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62477416 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088617085E+03 -0.17482E-03 0.33651E-01 + 20 -0.2088620351E+03 -0.31446E-05 0.10242E-04 + 30 -0.2088620416E+03 -0.67017E-07 0.17373E-06 + 40 -0.2088620417E+03 -0.13247E-08 0.27723E-08 + 50 -0.2088620417E+03 -0.79010E-09 0.37643E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088620417E+03 ( -0.99458E+01/ion) + total orbital energy: 0.2255114193E+02 ( 0.46982E+00/electron) + hartree energy : 0.4604485164E+02 ( 0.95927E+00/electron) + exc-corr energy : -0.5256485565E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007811628E+03 ( -0.95610E+01/ion) + + kinetic (planewave) : 0.1481815619E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455547065E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4187730295E+01 ( -0.87244E-01/electron) + V_Coul (planewave) : 0.9208970329E+02 ( 0.19185E+01/electron) + V_xc. (planewave) : -0.6797768643E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8478141164E+00 + + orbital energies: + 0.6227969E+00 ( 16.947eV) + 0.6079238E+00 ( 16.543eV) + 0.5823031E+00 ( 15.845eV) + 0.5794715E+00 ( 15.768eV) + 0.5550200E+00 ( 15.103eV) + 0.5329425E+00 ( 14.502eV) + 0.5245290E+00 ( 14.273eV) + 0.5187938E+00 ( 14.117eV) + 0.5035074E+00 ( 13.701eV) + 0.4919151E+00 ( 13.386eV) + 0.4750225E+00 ( 12.926eV) + 0.4674577E+00 ( 12.720eV) + 0.4566168E+00 ( 12.425eV) + 0.4262887E+00 ( 11.600eV) + 0.4257878E+00 ( 11.586eV) + 0.4137015E+00 ( 11.257eV) + 0.4121383E+00 ( 11.215eV) + 0.3940535E+00 ( 10.723eV) + 0.3859111E+00 ( 10.501eV) + 0.3657834E+00 ( 9.954eV) + 0.3465205E+00 ( 9.429eV) + 0.3309764E+00 ( 9.006eV) + 0.3187497E+00 ( 8.674eV) + 0.3085377E+00 ( 8.396eV) + 0.3075292E+00 ( 8.368eV) + 0.2987457E+00 ( 8.129eV) + 0.2844003E+00 ( 7.739eV) + 0.2684366E+00 ( 7.305eV) + 0.2533770E+00 ( 6.895eV) + 0.2182230E+00 ( 5.938eV) + 0.2047609E+00 ( 5.572eV) + 0.1934981E+00 ( 5.265eV) + 0.1900731E+00 ( 5.172eV) + 0.1676663E+00 ( 4.562eV) + 0.1625712E+00 ( 4.424eV) + 0.1142747E+00 ( 3.110eV) + -0.5240492E-01 ( -1.426eV) + -0.8054784E-01 ( -2.192eV) + -0.1187467E+00 ( -3.231eV) + -0.1482856E+00 ( -4.035eV) + -0.1671762E+00 ( -4.549eV) + -0.1731321E+00 ( -4.711eV) + -0.1840429E+00 ( -5.008eV) + -0.2344265E+00 ( -6.379eV) + -0.2569242E+00 ( -6.991eV) + -0.2909657E+00 ( -7.918eV) + -0.3186959E+00 ( -8.672eV) + -0.4093853E+00 ( -11.140eV) + + Total PSPW energy : -0.2088620417E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304781E+01 + main loop : 0.162213E+02 + epilogue : 0.371189E-01 + total : 0.193063E+02 + cputime/step: 0.170751E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118090E+00 0.124305E-02 + dot products : 0.366501E+01 0.385791E-01 + geodesic : 0.290057E+01 0.305323E-01 + ffm_dgemm : 0.520994E+00 0.548415E-02 + fmf_dgemm : 0.209712E+01 0.220749E-01 + m_diagonalize : 0.482130E-01 0.507505E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335083E+00 0.352719E-02 + local pseudopotentials : 0.596046E-03 0.627417E-05 + non-local pseudopotentials : 0.454350E+01 0.478263E-01 + hartree potentials : 0.159256E-01 0.167638E-03 + ion-ion interaction : 0.147449E+01 0.155209E-01 + structure factors : 0.131369E+00 0.138284E-02 + phase factors : 0.610352E-04 0.642475E-06 + masking and packing : 0.453480E+00 0.477348E-02 + queue fft : 0.451399E+01 0.475157E-01 + queue fft (serial) : 0.235861E+01 0.248275E-01 + queue fft (message passing): 0.174930E+01 0.184137E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.159 0.839 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.050 + alpha= 89.769 beta= 90.184 gamma= 91.741 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483930 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088733957E+03 -0.17419E-04 0.32002E-02 + 20 -0.2088734276E+03 -0.31938E-06 0.95750E-06 + 30 -0.2088734282E+03 -0.70483E-08 0.17409E-07 + 40 -0.2088734283E+03 -0.61853E-09 0.21391E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088734283E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2252551672E+02 ( 0.46928E+00/electron) + hartree energy : 0.4615403413E+02 ( 0.96154E+00/electron) + exc-corr energy : -0.5256013922E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006569435E+03 ( -0.95551E+01/ion) + + kinetic (planewave) : 0.1481864897E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1457880228E+03 ( -0.30373E+01/electron) + V_nl (planewave) : -0.4208846515E+01 ( -0.87684E-01/electron) + V_Coul (planewave) : 0.9230806826E+02 ( 0.19231E+01/electron) + V_xc. (planewave) : -0.6797217192E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8479921026E+00 + + orbital energies: + 0.6239172E+00 ( 16.978eV) + 0.6075451E+00 ( 16.532eV) + 0.5822318E+00 ( 15.843eV) + 0.5799468E+00 ( 15.781eV) + 0.5549993E+00 ( 15.102eV) + 0.5311591E+00 ( 14.454eV) + 0.5248402E+00 ( 14.282eV) + 0.5188692E+00 ( 14.119eV) + 0.5046114E+00 ( 13.731eV) + 0.4930300E+00 ( 13.416eV) + 0.4752049E+00 ( 12.931eV) + 0.4670510E+00 ( 12.709eV) + 0.4558812E+00 ( 12.405eV) + 0.4260497E+00 ( 11.593eV) + 0.4258939E+00 ( 11.589eV) + 0.4131059E+00 ( 11.241eV) + 0.4118774E+00 ( 11.208eV) + 0.3933368E+00 ( 10.703eV) + 0.3859547E+00 ( 10.502eV) + 0.3659819E+00 ( 9.959eV) + 0.3461661E+00 ( 9.420eV) + 0.3310126E+00 ( 9.007eV) + 0.3170621E+00 ( 8.628eV) + 0.3073853E+00 ( 8.364eV) + 0.3070233E+00 ( 8.355eV) + 0.2996650E+00 ( 8.154eV) + 0.2836895E+00 ( 7.720eV) + 0.2668229E+00 ( 7.261eV) + 0.2532127E+00 ( 6.890eV) + 0.2171807E+00 ( 5.910eV) + 0.2051599E+00 ( 5.583eV) + 0.1921134E+00 ( 5.228eV) + 0.1891799E+00 ( 5.148eV) + 0.1674499E+00 ( 4.557eV) + 0.1617759E+00 ( 4.402eV) + 0.1126294E+00 ( 3.065eV) + -0.5111968E-01 ( -1.391eV) + -0.8035799E-01 ( -2.187eV) + -0.1185039E+00 ( -3.225eV) + -0.1478188E+00 ( -4.022eV) + -0.1682710E+00 ( -4.579eV) + -0.1727019E+00 ( -4.699eV) + -0.1842889E+00 ( -5.015eV) + -0.2344555E+00 ( -6.380eV) + -0.2574643E+00 ( -7.006eV) + -0.2914941E+00 ( -7.932eV) + -0.3200032E+00 ( -8.708eV) + -0.4097786E+00 ( -11.151eV) + + Total PSPW energy : -0.2088734283E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304652E+01 + main loop : 0.139476E+02 + epilogue : 0.381839E-01 + total : 0.170323E+02 + cputime/step: 0.168043E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102771E+00 0.123821E-02 + dot products : 0.295666E+01 0.356224E-01 + geodesic : 0.251103E+01 0.302533E-01 + ffm_dgemm : 0.448503E+00 0.540365E-02 + fmf_dgemm : 0.197007E+01 0.237358E-01 + m_diagonalize : 0.419486E-01 0.505404E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292675E+00 0.352620E-02 + local pseudopotentials : 0.582933E-03 0.702329E-05 + non-local pseudopotentials : 0.387200E+01 0.466506E-01 + hartree potentials : 0.134735E-01 0.162331E-03 + ion-ion interaction : 0.118344E+01 0.142583E-01 + structure factors : 0.106843E+00 0.128726E-02 + phase factors : 0.648499E-04 0.781324E-06 + masking and packing : 0.390296E+00 0.470236E-02 + queue fft : 0.393414E+01 0.473993E-01 + queue fft (serial) : 0.207420E+01 0.249903E-01 + queue fft (message passing): 0.151956E+01 0.183079E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.156 0.836 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.967 c= 10.051 + alpha= 89.783 beta= 90.218 gamma= 91.708 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488334 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088764781E+03 -0.79474E-05 0.14223E-02 + 20 -0.2088764928E+03 -0.15025E-06 0.46650E-06 + 30 -0.2088764932E+03 -0.34481E-08 0.84165E-08 + 40 -0.2088764932E+03 -0.67860E-09 0.71643E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088764932E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2251061194E+02 ( 0.46897E+00/electron) + hartree energy : 0.4622477048E+02 ( 0.96302E+00/electron) + exc-corr energy : -0.5255603824E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2005735309E+03 ( -0.95511E+01/ion) + + kinetic (planewave) : 0.1481811948E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1459329941E+03 ( -0.30403E+01/electron) + V_nl (planewave) : -0.4219895200E+01 ( -0.87914E-01/electron) + V_Coul (planewave) : 0.9244954096E+02 ( 0.19260E+01/electron) + V_xc. (planewave) : -0.6796723451E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480872558E+00 + + orbital energies: + 0.6243342E+00 ( 16.989eV) + 0.6074131E+00 ( 16.529eV) + 0.5821093E+00 ( 15.840eV) + 0.5803516E+00 ( 15.792eV) + 0.5551180E+00 ( 15.106eV) + 0.5306263E+00 ( 14.439eV) + 0.5251937E+00 ( 14.291eV) + 0.5191293E+00 ( 14.126eV) + 0.5054799E+00 ( 13.755eV) + 0.4938322E+00 ( 13.438eV) + 0.4753229E+00 ( 12.934eV) + 0.4669985E+00 ( 12.708eV) + 0.4553076E+00 ( 12.390eV) + 0.4260542E+00 ( 11.594eV) + 0.4258754E+00 ( 11.589eV) + 0.4126859E+00 ( 11.230eV) + 0.4116283E+00 ( 11.201eV) + 0.3927278E+00 ( 10.687eV) + 0.3859707E+00 ( 10.503eV) + 0.3660187E+00 ( 9.960eV) + 0.3458002E+00 ( 9.410eV) + 0.3310123E+00 ( 9.007eV) + 0.3161157E+00 ( 8.602eV) + 0.3070718E+00 ( 8.356eV) + 0.3061402E+00 ( 8.331eV) + 0.3004440E+00 ( 8.176eV) + 0.2832931E+00 ( 7.709eV) + 0.2656383E+00 ( 7.228eV) + 0.2530485E+00 ( 6.886eV) + 0.2164690E+00 ( 5.890eV) + 0.2054736E+00 ( 5.591eV) + 0.1911641E+00 ( 5.202eV) + 0.1886965E+00 ( 5.135eV) + 0.1672934E+00 ( 4.552eV) + 0.1613647E+00 ( 4.391eV) + 0.1116319E+00 ( 3.038eV) + -0.5026628E-01 ( -1.368eV) + -0.8029799E-01 ( -2.185eV) + -0.1183765E+00 ( -3.221eV) + -0.1474647E+00 ( -4.013eV) + -0.1689889E+00 ( -4.598eV) + -0.1723562E+00 ( -4.690eV) + -0.1844964E+00 ( -5.020eV) + -0.2345300E+00 ( -6.382eV) + -0.2579123E+00 ( -7.018eV) + -0.2919584E+00 ( -7.945eV) + -0.3208363E+00 ( -8.730eV) + -0.4100451E+00 ( -11.158eV) + + Total PSPW energy : -0.2088764932E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304723E+01 + main loop : 0.124876E+02 + epilogue : 0.367630E-01 + total : 0.155716E+02 + cputime/step: 0.160098E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.952058E-01 0.122059E-02 + dot products : 0.263054E+01 0.337249E-01 + geodesic : 0.223520E+01 0.286564E-01 + ffm_dgemm : 0.415033E+00 0.532094E-02 + fmf_dgemm : 0.167632E+01 0.214913E-01 + m_diagonalize : 0.398154E-01 0.510454E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274952E+00 0.352502E-02 + local pseudopotentials : 0.576973E-03 0.739709E-05 + non-local pseudopotentials : 0.331270E+01 0.424705E-01 + hartree potentials : 0.121775E-01 0.156121E-03 + ion-ion interaction : 0.118011E+01 0.151296E-01 + structure factors : 0.100957E+00 0.129432E-02 + phase factors : 0.631809E-04 0.810012E-06 + masking and packing : 0.354625E+00 0.454648E-02 + queue fft : 0.358781E+01 0.459976E-01 + queue fft (serial) : 0.193880E+01 0.248564E-01 + queue fft (message passing): 0.134343E+01 0.172234E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995550150724 48.00000000000000 4.4498492755451480E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.153 0.833 > + a2=< -0.073 10.968 0.036 > + a3=< -1.309 -0.006 9.967 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.969 c= 10.053 + alpha= 89.798 beta= 90.252 gamma= 91.676 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492786 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088731417E+03 -0.83407E-05 0.14373E-02 + 20 -0.2088731575E+03 -0.16560E-06 0.48264E-06 + 30 -0.2088731578E+03 -0.37623E-08 0.83917E-08 + 40 -0.2088731578E+03 -0.74448E-09 0.78856E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:48:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088731578E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2249816721E+02 ( 0.46871E+00/electron) + hartree energy : 0.4629156338E+02 ( 0.96441E+00/electron) + exc-corr energy : -0.5255066553E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2004896926E+03 ( -0.95471E+01/ion) + + kinetic (planewave) : 0.1481619902E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1460625336E+03 ( -0.30430E+01/electron) + V_nl (planewave) : -0.4223819645E+01 ( -0.87996E-01/electron) + V_Coul (planewave) : 0.9258312675E+02 ( 0.19288E+01/electron) + V_xc. (planewave) : -0.6796059652E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8481515592E+00 + + orbital energies: + 0.6249266E+00 ( 17.005eV) + 0.6073809E+00 ( 16.528eV) + 0.5822131E+00 ( 15.843eV) + 0.5808178E+00 ( 15.805eV) + 0.5550080E+00 ( 15.103eV) + 0.5300511E+00 ( 14.424eV) + 0.5258015E+00 ( 14.308eV) + 0.5194134E+00 ( 14.134eV) + 0.5062251E+00 ( 13.775eV) + 0.4947560E+00 ( 13.463eV) + 0.4754340E+00 ( 12.937eV) + 0.4669784E+00 ( 12.707eV) + 0.4547683E+00 ( 12.375eV) + 0.4262449E+00 ( 11.599eV) + 0.4255537E+00 ( 11.580eV) + 0.4121707E+00 ( 11.216eV) + 0.4116046E+00 ( 11.200eV) + 0.3922407E+00 ( 10.673eV) + 0.3859765E+00 ( 10.503eV) + 0.3660214E+00 ( 9.960eV) + 0.3457108E+00 ( 9.407eV) + 0.3310419E+00 ( 9.008eV) + 0.3151822E+00 ( 8.577eV) + 0.3067877E+00 ( 8.348eV) + 0.3054055E+00 ( 8.311eV) + 0.3011666E+00 ( 8.195eV) + 0.2827726E+00 ( 7.695eV) + 0.2648454E+00 ( 7.207eV) + 0.2528564E+00 ( 6.881eV) + 0.2159564E+00 ( 5.877eV) + 0.2057460E+00 ( 5.599eV) + 0.1901663E+00 ( 5.175eV) + 0.1881748E+00 ( 5.121eV) + 0.1670843E+00 ( 4.547eV) + 0.1609623E+00 ( 4.380eV) + 0.1106964E+00 ( 3.012eV) + -0.4950776E-01 ( -1.347eV) + -0.8027062E-01 ( -2.184eV) + -0.1183105E+00 ( -3.219eV) + -0.1471514E+00 ( -4.004eV) + -0.1696576E+00 ( -4.617eV) + -0.1720678E+00 ( -4.682eV) + -0.1847186E+00 ( -5.026eV) + -0.2346552E+00 ( -6.385eV) + -0.2583843E+00 ( -7.031eV) + -0.2923802E+00 ( -7.956eV) + -0.3216369E+00 ( -8.752eV) + -0.4103177E+00 ( -11.165eV) + + Total PSPW energy : -0.2088731578E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306379E+01 + main loop : 0.132645E+02 + epilogue : 0.380790E-01 + total : 0.163664E+02 + cputime/step: 0.172267E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.963948E-01 0.125188E-02 + dot products : 0.286944E+01 0.372655E-01 + geodesic : 0.232976E+01 0.302566E-01 + ffm_dgemm : 0.438543E+00 0.569536E-02 + fmf_dgemm : 0.186840E+01 0.242649E-01 + m_diagonalize : 0.405157E-01 0.526177E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271651E+00 0.352793E-02 + local pseudopotentials : 0.604153E-03 0.784614E-05 + non-local pseudopotentials : 0.376694E+01 0.489213E-01 + hartree potentials : 0.127838E-01 0.166023E-03 + ion-ion interaction : 0.117930E+01 0.153156E-01 + structure factors : 0.105333E+00 0.136797E-02 + phase factors : 0.658035E-04 0.854591E-06 + masking and packing : 0.370085E+00 0.480630E-02 + queue fft : 0.369740E+01 0.480181E-01 + queue fft (serial) : 0.193410E+01 0.251182E-01 + queue fft (message passing): 0.143635E+01 0.186539E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:48:09 2011 <<< +warning: line search wanted E= -208.878066 found E= -208.862042 Flipped sign to alpha=-0.07 + + -------- + Step 75 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04808235 5.30420996 3.25518442 + 2 Si 14.0000 4.14016762 5.50326531 7.58343863 + 3 Si 14.0000 1.07265094 9.76287742 4.40732374 + 4 Si 14.0000 4.11559903 1.04459785 6.43129931 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84434237 7.76265458 9.01014751 + 7 Mg 12.0000 4.34390761 3.04482069 1.82847554 + 8 O 8.0000 0.95534186 8.22979335 1.88339431 + 9 O 8.0000 4.23290812 2.57768192 8.95522874 + 10 O 8.0000 3.61227836 6.72256694 4.32202568 + 11 O 8.0000 1.57597161 4.08490833 6.51659737 + 12 O 8.0000 1.60600421 4.43838863 0.37940973 + 13 O 8.0000 3.58224576 6.36908664 10.45921332 + 14 O 8.0000 1.67840182 1.37996426 2.77956578 + 15 O 8.0000 3.50984815 9.42751100 8.05905728 + 16 O 8.0000 4.47431847 10.40969528 3.90817548 + 17 O 8.0000 0.71393150 0.39777999 6.93044757 + 18 O 8.0000 -0.05127746 7.32991664 5.88345304 + 19 O 8.0000 5.23952743 3.47755863 4.95517001 + 20 H 1.0000 4.71462426 7.72736884 3.24749265 + 21 H 1.0000 0.47362572 3.08010643 7.59113040 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.570 -0.156 0.836 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + a= 6.625 b= 10.967 c= 10.051 + alpha= 89.783 beta= 90.218 gamma= 91.708 + omega= 730.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:48:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987821431093 47.99999999999999 1.2178568906762166E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.156 0.836 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.967 c= 10.051 + alpha= 89.783 beta= 90.218 gamma= 91.708 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488334 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:48:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088764772E+03 -0.82245E-05 0.14317E-02 + 20 -0.2088764928E+03 -0.16113E-06 0.47414E-06 + 30 -0.2088764932E+03 -0.36946E-08 0.81462E-08 + 40 -0.2088764932E+03 -0.70274E-09 0.74578E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:48:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088764932E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2251060942E+02 ( 0.46897E+00/electron) + hartree energy : 0.4622476799E+02 ( 0.96302E+00/electron) + exc-corr energy : -0.5255603823E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2005735309E+03 ( -0.95511E+01/ion) + + kinetic (planewave) : 0.1481811916E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1459329879E+03 ( -0.30403E+01/electron) + V_nl (planewave) : -0.4219895703E+01 ( -0.87914E-01/electron) + V_Coul (planewave) : 0.9244953598E+02 ( 0.19260E+01/electron) + V_xc. (planewave) : -0.6796723454E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480872695E+00 + + orbital energies: + 0.6243342E+00 ( 16.989eV) + 0.6074131E+00 ( 16.529eV) + 0.5821095E+00 ( 15.840eV) + 0.5803514E+00 ( 15.792eV) + 0.5551180E+00 ( 15.106eV) + 0.5306264E+00 ( 14.439eV) + 0.5251938E+00 ( 14.291eV) + 0.5191294E+00 ( 14.126eV) + 0.5054798E+00 ( 13.755eV) + 0.4938323E+00 ( 13.438eV) + 0.4753229E+00 ( 12.934eV) + 0.4669983E+00 ( 12.708eV) + 0.4553076E+00 ( 12.390eV) + 0.4260544E+00 ( 11.594eV) + 0.4258755E+00 ( 11.589eV) + 0.4126857E+00 ( 11.230eV) + 0.4116284E+00 ( 11.201eV) + 0.3927277E+00 ( 10.687eV) + 0.3859708E+00 ( 10.503eV) + 0.3660187E+00 ( 9.960eV) + 0.3458004E+00 ( 9.410eV) + 0.3310123E+00 ( 9.007eV) + 0.3161156E+00 ( 8.602eV) + 0.3070718E+00 ( 8.356eV) + 0.3061403E+00 ( 8.331eV) + 0.3004440E+00 ( 8.176eV) + 0.2832930E+00 ( 7.709eV) + 0.2656382E+00 ( 7.228eV) + 0.2530483E+00 ( 6.886eV) + 0.2164689E+00 ( 5.890eV) + 0.2054736E+00 ( 5.591eV) + 0.1911639E+00 ( 5.202eV) + 0.1886965E+00 ( 5.135eV) + 0.1672932E+00 ( 4.552eV) + 0.1613644E+00 ( 4.391eV) + 0.1116318E+00 ( 3.038eV) + -0.5026621E-01 ( -1.368eV) + -0.8029766E-01 ( -2.185eV) + -0.1183763E+00 ( -3.221eV) + -0.1474647E+00 ( -4.013eV) + -0.1689888E+00 ( -4.598eV) + -0.1723563E+00 ( -4.690eV) + -0.1844966E+00 ( -5.020eV) + -0.2345301E+00 ( -6.382eV) + -0.2579127E+00 ( -7.018eV) + -0.2919584E+00 ( -7.945eV) + -0.3208363E+00 ( -8.730eV) + -0.4100453E+00 ( -11.158eV) + + Total PSPW energy : -0.2088764932E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01705 -0.00980 -0.00471 ) + 2 Si ( -0.01705 0.00980 0.00471 ) + 3 Si ( 0.01630 -0.00895 0.00350 ) + 4 Si ( -0.01630 0.00895 -0.00350 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00432 -0.02821 -0.01277 ) + 7 Mg ( 0.00432 0.02821 0.01277 ) + 8 O ( 0.00530 0.00375 -0.01074 ) + 9 O ( -0.00530 -0.00375 0.01074 ) + 10 O ( -0.02261 -0.01805 0.02389 ) + 11 O ( 0.02261 0.01805 -0.02389 ) + 12 O ( 0.00262 0.00660 0.02428 ) + 13 O ( -0.00262 -0.00660 -0.02428 ) + 14 O ( 0.00300 0.01049 -0.03764 ) + 15 O ( -0.00300 -0.01049 0.03764 ) + 16 O ( -0.00039 0.00504 0.01147 ) + 17 O ( 0.00039 -0.00504 -0.01147 ) + 18 O ( 0.03044 -0.01974 -0.02980 ) + 19 O ( -0.03044 0.01974 0.02980 ) + 20 H ( -0.00225 -0.00929 -0.01599 ) + 21 H ( 0.00225 0.00929 0.01599 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.128013E+00 + |F|/nion = 0.609585E-02 + max|Fatom|= 0.469476E-01 ( 2.414eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05677 0.05423 -0.02122 ) + ( 0.08349 0.01354 -0.02939 ) + ( -0.00570 -0.02034 0.09644 ) + =================================================== + |S| = 0.15613E+00 + pressure = 0.556E-01 au + = 0.164E+02 Mbar + = 0.164E+04 GPa + = 0.161E+08 atm + + + dE/da = 0.05362 + dE/db = 0.01311 + dE/dc = 0.09839 + dE/dalpha = 0.29709 + dE/dbeta = 0.08730 + dE/dgamma = -0.56160 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306004E+01 + main loop : 0.179083E+02 + epilogue : 0.376611E-01 + total : 0.210060E+02 + cputime/step: 0.226687E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.124924E+00 0.158132E-02 + dot products : 0.323373E+01 0.409333E-01 + geodesic : 0.220643E+01 0.279295E-01 + ffm_dgemm : 0.423837E+00 0.536503E-02 + fmf_dgemm : 0.172819E+01 0.218759E-01 + m_diagonalize : 0.396421E-01 0.501799E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278576E+00 0.352628E-02 + local pseudopotentials : 0.464869E-02 0.588441E-04 + non-local pseudopotentials : 0.417725E+01 0.528766E-01 + hartree potentials : 0.126748E-01 0.160441E-03 + ion-ion interaction : 0.212591E+01 0.269102E-01 + structure factors : 0.124453E+00 0.157536E-02 + phase factors : 0.808239E-04 0.102309E-05 + masking and packing : 0.384937E+00 0.487262E-02 + queue fft : 0.374347E+01 0.473857E-01 + queue fft (serial) : 0.198263E+01 0.250966E-01 + queue fft (message passing): 0.143676E+01 0.181868E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:48:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 75 -208.87649316 -1.6D-03 0.37908 0.14736 0.00047 0.00154 6014.8 + ok ok + + Forcing step in negative mode 1 eval=-1.5D+01 grad= 8.8D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:48:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966523424890 47.99999999999999 3.3476575109858686E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.179 0.858 > + a2=< -0.083 10.957 0.042 > + a3=< -1.298 0.008 9.956 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.015 0.574 0.002 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.614 b= 10.958 c= 10.041 + alpha= 89.679 beta= 89.976 gamma= 91.957 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62457108 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:48:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088589116E+03 -0.55315E-03 0.11671E+00 + 20 -0.2088599378E+03 -0.97481E-05 0.31097E-04 + 30 -0.2088599579E+03 -0.20463E-06 0.57227E-06 + 40 -0.2088599583E+03 -0.37830E-08 0.92174E-08 + 50 -0.2088599583E+03 -0.69984E-09 0.82901E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:48:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088599583E+03 ( -0.99457E+01/ion) + total orbital energy: 0.2263575345E+02 ( 0.47158E+00/electron) + hartree energy : 0.4568058424E+02 ( 0.95168E+00/electron) + exc-corr energy : -0.5258412705E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.2012313654E+03 ( -0.95824E+01/ion) + + kinetic (planewave) : 0.1482422099E+03 ( 0.30884E+01/electron) + V_local (planewave) : -0.1448222563E+03 ( -0.30171E+01/electron) + V_nl (planewave) : -0.4145003746E+01 ( -0.86354E-01/electron) + V_Coul (planewave) : 0.9136116848E+02 ( 0.19034E+01/electron) + V_xc. (planewave) : -0.6800036495E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8473056125E+00 + + orbital energies: + 0.6177788E+00 ( 16.811eV) + 0.6065642E+00 ( 16.506eV) + 0.5823155E+00 ( 15.846eV) + 0.5765867E+00 ( 15.690eV) + 0.5552438E+00 ( 15.109eV) + 0.5373823E+00 ( 14.623eV) + 0.5227892E+00 ( 14.226eV) + 0.5186687E+00 ( 14.114eV) + 0.4979225E+00 ( 13.549eV) + 0.4885811E+00 ( 13.295eV) + 0.4717019E+00 ( 12.836eV) + 0.4682761E+00 ( 12.743eV) + 0.4593330E+00 ( 12.499eV) + 0.4271729E+00 ( 11.624eV) + 0.4259659E+00 ( 11.591eV) + 0.4140642E+00 ( 11.267eV) + 0.4136801E+00 ( 11.257eV) + 0.3962901E+00 ( 10.784eV) + 0.3848541E+00 ( 10.472eV) + 0.3636738E+00 ( 9.896eV) + 0.3485850E+00 ( 9.486eV) + 0.3332424E+00 ( 9.068eV) + 0.3257038E+00 ( 8.863eV) + 0.3115624E+00 ( 8.478eV) + 0.3076184E+00 ( 8.371eV) + 0.2938426E+00 ( 7.996eV) + 0.2866795E+00 ( 7.801eV) + 0.2774358E+00 ( 7.549eV) + 0.2551050E+00 ( 6.942eV) + 0.2218880E+00 ( 6.038eV) + 0.2006179E+00 ( 5.459eV) + 0.1999076E+00 ( 5.440eV) + 0.1941302E+00 ( 5.283eV) + 0.1680268E+00 ( 4.572eV) + 0.1669973E+00 ( 4.544eV) + 0.1236349E+00 ( 3.364eV) + -0.6035132E-01 ( -1.642eV) + -0.8121175E-01 ( -2.210eV) + -0.1206849E+00 ( -3.284eV) + -0.1495749E+00 ( -4.070eV) + -0.1615911E+00 ( -4.397eV) + -0.1737107E+00 ( -4.727eV) + -0.1826362E+00 ( -4.970eV) + -0.2357099E+00 ( -6.414eV) + -0.2536415E+00 ( -6.902eV) + -0.2893438E+00 ( -7.874eV) + -0.3106736E+00 ( -8.454eV) + -0.4068162E+00 ( -11.070eV) + + Total PSPW energy : -0.2088599583E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306465E+01 + main loop : 0.174017E+02 + epilogue : 0.383401E-01 + total : 0.205047E+02 + cputime/step: 0.168949E+00 ( 103 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.127687E+00 0.123968E-02 + dot products : 0.399380E+01 0.387747E-01 + geodesic : 0.326102E+01 0.316604E-01 + ffm_dgemm : 0.552610E+00 0.536515E-02 + fmf_dgemm : 0.227612E+01 0.220982E-01 + m_diagonalize : 0.511019E-01 0.496135E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.363101E+00 0.352526E-02 + local pseudopotentials : 0.586987E-03 0.569890E-05 + non-local pseudopotentials : 0.479030E+01 0.465078E-01 + hartree potentials : 0.171354E-01 0.166363E-03 + ion-ion interaction : 0.147590E+01 0.143291E-01 + structure factors : 0.135583E+00 0.131634E-02 + phase factors : 0.669956E-04 0.650443E-06 + masking and packing : 0.480648E+00 0.466649E-02 + queue fft : 0.486578E+01 0.472406E-01 + queue fft (serial) : 0.256129E+01 0.248669E-01 + queue fft (message passing): 0.187455E+01 0.181996E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:48:51 2011 <<< + Line search: + step= 1.00 grad=-3.1D-02 hess= 4.8D-02 energy= -208.859958 mode=bracket + new step= 0.33 predicted energy= -208.881606 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:48:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.163 0.843 > + a2=< -0.077 10.964 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.621 b= 10.964 c= 10.048 + alpha= 89.749 beta= 90.139 gamma= 91.789 + omega= 729.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62477826 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:48:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088628217E+03 -0.26929E-03 0.53304E-01 + 20 -0.2088633289E+03 -0.47439E-05 0.15925E-04 + 30 -0.2088633391E+03 -0.10724E-06 0.29963E-06 + 40 -0.2088633393E+03 -0.19491E-08 0.47746E-08 + 50 -0.2088633393E+03 -0.95737E-09 0.19023E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:49:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088633393E+03 ( -0.99459E+01/ion) + total orbital energy: 0.2254829597E+02 ( 0.46976E+00/electron) + hartree energy : 0.4602932627E+02 ( 0.95894E+00/electron) + exc-corr energy : -0.5256373578E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007947041E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1481761057E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455249895E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4185341928E+01 ( -0.87195E-01/electron) + V_Coul (planewave) : 0.9205865253E+02 ( 0.19179E+01/electron) + V_xc. (planewave) : -0.6797613081E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8478277191E+00 + + orbital energies: + 0.6218431E+00 ( 16.921eV) + 0.6078524E+00 ( 16.541eV) + 0.5823930E+00 ( 15.848eV) + 0.5792650E+00 ( 15.763eV) + 0.5549891E+00 ( 15.102eV) + 0.5330577E+00 ( 14.505eV) + 0.5244419E+00 ( 14.271eV) + 0.5185656E+00 ( 14.111eV) + 0.5029060E+00 ( 13.685eV) + 0.4914099E+00 ( 13.372eV) + 0.4746843E+00 ( 12.917eV) + 0.4673351E+00 ( 12.717eV) + 0.4567620E+00 ( 12.429eV) + 0.4260731E+00 ( 11.594eV) + 0.4255812E+00 ( 11.581eV) + 0.4138769E+00 ( 11.262eV) + 0.4117135E+00 ( 11.203eV) + 0.3940407E+00 ( 10.722eV) + 0.3856004E+00 ( 10.493eV) + 0.3653647E+00 ( 9.942eV) + 0.3465317E+00 ( 9.430eV) + 0.3309917E+00 ( 9.007eV) + 0.3194948E+00 ( 8.694eV) + 0.3082562E+00 ( 8.388eV) + 0.3073597E+00 ( 8.364eV) + 0.2983462E+00 ( 8.118eV) + 0.2846288E+00 ( 7.745eV) + 0.2692652E+00 ( 7.327eV) + 0.2535399E+00 ( 6.899eV) + 0.2183442E+00 ( 5.941eV) + 0.2042286E+00 ( 5.557eV) + 0.1942004E+00 ( 5.285eV) + 0.1904221E+00 ( 5.182eV) + 0.1677357E+00 ( 4.564eV) + 0.1629368E+00 ( 4.434eV) + 0.1151082E+00 ( 3.132eV) + -0.5353506E-01 ( -1.457eV) + -0.8049753E-01 ( -2.190eV) + -0.1188759E+00 ( -3.235eV) + -0.1486269E+00 ( -4.044eV) + -0.1668944E+00 ( -4.541eV) + -0.1730816E+00 ( -4.710eV) + -0.1842358E+00 ( -5.013eV) + -0.2347185E+00 ( -6.387eV) + -0.2564562E+00 ( -6.979eV) + -0.2909728E+00 ( -7.918eV) + -0.3179718E+00 ( -8.653eV) + -0.4091311E+00 ( -11.133eV) + + Total PSPW energy : -0.2088633393E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305116E+01 + main loop : 0.153194E+02 + epilogue : 0.370681E-01 + total : 0.184076E+02 + cputime/step: 0.156320E+00 ( 98 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118767E+00 0.121191E-02 + dot products : 0.318997E+01 0.325507E-01 + geodesic : 0.276968E+01 0.282621E-01 + ffm_dgemm : 0.511728E+00 0.522171E-02 + fmf_dgemm : 0.204453E+01 0.208626E-01 + m_diagonalize : 0.484121E-01 0.494001E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345390E+00 0.352439E-02 + local pseudopotentials : 0.598192E-03 0.610400E-05 + non-local pseudopotentials : 0.404128E+01 0.412375E-01 + hartree potentials : 0.148733E-01 0.151768E-03 + ion-ion interaction : 0.147523E+01 0.150534E-01 + structure factors : 0.123442E+00 0.125961E-02 + phase factors : 0.619888E-04 0.632539E-06 + masking and packing : 0.438944E+00 0.447902E-02 + queue fft : 0.442932E+01 0.451972E-01 + queue fft (serial) : 0.241352E+01 0.246278E-01 + queue fft (message passing): 0.164221E+01 0.167573E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:49:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.775 beta= 90.198 gamma= 91.728 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62485680 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088756452E+03 -0.37113E-04 0.69647E-02 + 20 -0.2088757134E+03 -0.67513E-06 0.21027E-05 + 30 -0.2088757149E+03 -0.15839E-07 0.42593E-07 + 40 -0.2088757149E+03 -0.54484E-09 0.59798E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:49:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088757149E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2251906403E+02 ( 0.46915E+00/electron) + hartree energy : 0.4617727342E+02 ( 0.96203E+00/electron) + exc-corr energy : -0.5255854386E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006291899E+03 ( -0.95538E+01/ion) + + kinetic (planewave) : 0.1481855326E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458368221E+03 ( -0.30383E+01/electron) + V_nl (planewave) : -0.4213965068E+01 ( -0.87791E-01/electron) + V_Coul (planewave) : 0.9235454685E+02 ( 0.19241E+01/electron) + V_xc. (planewave) : -0.6797022829E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480346655E+00 + + orbital energies: + 0.6236078E+00 ( 16.969eV) + 0.6074540E+00 ( 16.530eV) + 0.5822731E+00 ( 15.845eV) + 0.5801397E+00 ( 15.787eV) + 0.5549596E+00 ( 15.101eV) + 0.5310200E+00 ( 14.450eV) + 0.5249843E+00 ( 14.286eV) + 0.5188970E+00 ( 14.120eV) + 0.5048283E+00 ( 13.737eV) + 0.4931960E+00 ( 13.421eV) + 0.4751782E+00 ( 12.930eV) + 0.4669294E+00 ( 12.706eV) + 0.4557226E+00 ( 12.401eV) + 0.4259128E+00 ( 11.590eV) + 0.4258540E+00 ( 11.588eV) + 0.4129854E+00 ( 11.238eV) + 0.4116733E+00 ( 11.202eV) + 0.3931622E+00 ( 10.699eV) + 0.3858720E+00 ( 10.500eV) + 0.3659022E+00 ( 9.957eV) + 0.3460748E+00 ( 9.417eV) + 0.3309837E+00 ( 9.007eV) + 0.3168996E+00 ( 8.623eV) + 0.3071252E+00 ( 8.357eV) + 0.3066643E+00 ( 8.345eV) + 0.2998731E+00 ( 8.160eV) + 0.2835963E+00 ( 7.717eV) + 0.2666046E+00 ( 7.255eV) + 0.2532081E+00 ( 6.890eV) + 0.2169489E+00 ( 5.904eV) + 0.2051521E+00 ( 5.583eV) + 0.1919055E+00 ( 5.222eV) + 0.1891221E+00 ( 5.146eV) + 0.1674046E+00 ( 4.555eV) + 0.1617253E+00 ( 4.401eV) + 0.1124023E+00 ( 3.059eV) + -0.5105517E-01 ( -1.389eV) + -0.8031877E-01 ( -2.186eV) + -0.1184714E+00 ( -3.224eV) + -0.1477781E+00 ( -4.021eV) + -0.1684875E+00 ( -4.585eV) + -0.1725548E+00 ( -4.695eV) + -0.1844091E+00 ( -5.018eV) + -0.2345343E+00 ( -6.382eV) + -0.2574912E+00 ( -7.007eV) + -0.2916545E+00 ( -7.936eV) + -0.3201490E+00 ( -8.712eV) + -0.4098063E+00 ( -11.151eV) + + Total PSPW energy : -0.2088757149E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304685E+01 + main loop : 0.149824E+02 + epilogue : 0.378971E-01 + total : 0.180671E+02 + cputime/step: 0.174214E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.108103E+00 0.125701E-02 + dot products : 0.345413E+01 0.401643E-01 + geodesic : 0.279446E+01 0.324937E-01 + ffm_dgemm : 0.489297E+00 0.568950E-02 + fmf_dgemm : 0.203025E+01 0.236076E-01 + m_diagonalize : 0.444574E-01 0.516947E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303399E+00 0.352790E-02 + local pseudopotentials : 0.578165E-03 0.672285E-05 + non-local pseudopotentials : 0.423982E+01 0.493002E-01 + hartree potentials : 0.144653E-01 0.168202E-03 + ion-ion interaction : 0.118028E+01 0.137242E-01 + structure factors : 0.113800E+00 0.132325E-02 + phase factors : 0.660419E-04 0.767930E-06 + masking and packing : 0.411274E+00 0.478226E-02 + queue fft : 0.416081E+01 0.483815E-01 + queue fft (serial) : 0.215726E+01 0.250845E-01 + queue fft (message passing): 0.163265E+01 0.189844E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:49:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995545023688 48.00000000000000 4.4549763117629482E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.154 0.835 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.968 c= 10.052 + alpha= 89.792 beta= 90.237 gamma= 91.688 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491005 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088739554E+03 -0.17437E-04 0.31029E-02 + 20 -0.2088739882E+03 -0.33836E-06 0.99303E-06 + 30 -0.2088739889E+03 -0.81871E-08 0.19790E-07 + 40 -0.2088739890E+03 -0.70206E-09 0.25573E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:49:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088739890E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2250410334E+02 ( 0.46884E+00/electron) + hartree energy : 0.4627093473E+02 ( 0.96398E+00/electron) + exc-corr energy : -0.5255294338E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2005176625E+03 ( -0.95485E+01/ion) + + kinetic (planewave) : 0.1481718251E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1460216854E+03 ( -0.30421E+01/electron) + V_nl (planewave) : -0.4224457470E+01 ( -0.88010E-01/electron) + V_Coul (planewave) : 0.9254186946E+02 ( 0.19280E+01/electron) + V_xc. (planewave) : -0.6796344834E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8481215756E+00 + + orbital energies: + 0.6249488E+00 ( 17.006eV) + 0.6074124E+00 ( 16.529eV) + 0.5821815E+00 ( 15.842eV) + 0.5807230E+00 ( 15.802eV) + 0.5549808E+00 ( 15.102eV) + 0.5302527E+00 ( 14.429eV) + 0.5256691E+00 ( 14.304eV) + 0.5193981E+00 ( 14.134eV) + 0.5061375E+00 ( 13.773eV) + 0.4946193E+00 ( 13.459eV) + 0.4754602E+00 ( 12.938eV) + 0.4670332E+00 ( 12.709eV) + 0.4549413E+00 ( 12.380eV) + 0.4262008E+00 ( 11.598eV) + 0.4256821E+00 ( 11.583eV) + 0.4123417E+00 ( 11.220eV) + 0.4117450E+00 ( 11.204eV) + 0.3924372E+00 ( 10.679eV) + 0.3860489E+00 ( 10.505eV) + 0.3661131E+00 ( 9.963eV) + 0.3457768E+00 ( 9.409eV) + 0.3310356E+00 ( 9.008eV) + 0.3153213E+00 ( 8.580eV) + 0.3069145E+00 ( 8.352eV) + 0.3057737E+00 ( 8.321eV) + 0.3009865E+00 ( 8.190eV) + 0.2828602E+00 ( 7.697eV) + 0.2649894E+00 ( 7.211eV) + 0.2528901E+00 ( 6.882eV) + 0.2161621E+00 ( 5.882eV) + 0.2057724E+00 ( 5.599eV) + 0.1903411E+00 ( 5.179eV) + 0.1882647E+00 ( 5.123eV) + 0.1671092E+00 ( 4.547eV) + 0.1610036E+00 ( 4.381eV) + 0.1108271E+00 ( 3.016eV) + -0.4950085E-01 ( -1.347eV) + -0.8029111E-01 ( -2.185eV) + -0.1183152E+00 ( -3.220eV) + -0.1471551E+00 ( -4.004eV) + -0.1694461E+00 ( -4.611eV) + -0.1721837E+00 ( -4.685eV) + -0.1845725E+00 ( -5.023eV) + -0.2345330E+00 ( -6.382eV) + -0.2583327E+00 ( -7.030eV) + -0.2922137E+00 ( -7.952eV) + -0.3214869E+00 ( -8.748eV) + -0.4102724E+00 ( -11.164eV) + + Total PSPW energy : -0.2088739890E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305866E+01 + main loop : 0.140471E+02 + epilogue : 0.381820E-01 + total : 0.171440E+02 + cputime/step: 0.175589E+00 ( 80 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.998280E-01 0.124785E-02 + dot products : 0.314246E+01 0.392807E-01 + geodesic : 0.251503E+01 0.314379E-01 + ffm_dgemm : 0.466025E+00 0.582531E-02 + fmf_dgemm : 0.198605E+01 0.248257E-01 + m_diagonalize : 0.425959E-01 0.532448E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281828E+00 0.352285E-02 + local pseudopotentials : 0.602007E-03 0.752509E-05 + non-local pseudopotentials : 0.405268E+01 0.506585E-01 + hartree potentials : 0.137627E-01 0.172034E-03 + ion-ion interaction : 0.117997E+01 0.147496E-01 + structure factors : 0.108750E+00 0.135938E-02 + phase factors : 0.751019E-04 0.938773E-06 + masking and packing : 0.383307E+00 0.479134E-02 + queue fft : 0.386646E+01 0.483307E-01 + queue fft (serial) : 0.201270E+01 0.251587E-01 + queue fft (message passing): 0.151113E+01 0.188891E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:49:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983812810477 47.99999999999999 1.6187189523009238E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.775 beta= 90.198 gamma= 91.728 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62485680 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088758346E+03 -0.16683E-04 0.30435E-02 + 20 -0.2088758660E+03 -0.31634E-06 0.92608E-06 + 30 -0.2088758667E+03 -0.73789E-08 0.18371E-07 + 40 -0.2088758667E+03 -0.62566E-09 0.23004E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:50:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088758667E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2251904584E+02 ( 0.46915E+00/electron) + hartree energy : 0.4618166562E+02 ( 0.96212E+00/electron) + exc-corr energy : -0.5255849622E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006249299E+03 ( -0.95536E+01/ion) + + kinetic (planewave) : 0.1481854126E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458452301E+03 ( -0.30384E+01/electron) + V_nl (planewave) : -0.4214288660E+01 ( -0.87798E-01/electron) + V_Coul (planewave) : 0.9236333124E+02 ( 0.19242E+01/electron) + V_xc. (planewave) : -0.6797017923E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480346652E+00 + + orbital energies: + 0.6234925E+00 ( 16.966eV) + 0.6074402E+00 ( 16.529eV) + 0.5822796E+00 ( 15.845eV) + 0.5800870E+00 ( 15.785eV) + 0.5549410E+00 ( 15.101eV) + 0.5310282E+00 ( 14.450eV) + 0.5249943E+00 ( 14.286eV) + 0.5189431E+00 ( 14.121eV) + 0.5047218E+00 ( 13.734eV) + 0.4931991E+00 ( 13.421eV) + 0.4751529E+00 ( 12.930eV) + 0.4669287E+00 ( 12.706eV) + 0.4556973E+00 ( 12.400eV) + 0.4259126E+00 ( 11.590eV) + 0.4258319E+00 ( 11.588eV) + 0.4130124E+00 ( 11.239eV) + 0.4118208E+00 ( 11.206eV) + 0.3931638E+00 ( 10.699eV) + 0.3858722E+00 ( 10.500eV) + 0.3658535E+00 ( 9.955eV) + 0.3461148E+00 ( 9.418eV) + 0.3309610E+00 ( 9.006eV) + 0.3169000E+00 ( 8.623eV) + 0.3070474E+00 ( 8.355eV) + 0.3066482E+00 ( 8.344eV) + 0.2998621E+00 ( 8.160eV) + 0.2837681E+00 ( 7.722eV) + 0.2665962E+00 ( 7.255eV) + 0.2531876E+00 ( 6.890eV) + 0.2170339E+00 ( 5.906eV) + 0.2050900E+00 ( 5.581eV) + 0.1919052E+00 ( 5.222eV) + 0.1892930E+00 ( 5.151eV) + 0.1673111E+00 ( 4.553eV) + 0.1617080E+00 ( 4.400eV) + 0.1123879E+00 ( 3.058eV) + -0.5113763E-01 ( -1.392eV) + -0.8018811E-01 ( -2.182eV) + -0.1184356E+00 ( -3.223eV) + -0.1478865E+00 ( -4.024eV) + -0.1685030E+00 ( -4.585eV) + -0.1726043E+00 ( -4.697eV) + -0.1843377E+00 ( -5.016eV) + -0.2346081E+00 ( -6.384eV) + -0.2574276E+00 ( -7.005eV) + -0.2915233E+00 ( -7.933eV) + -0.3201905E+00 ( -8.713eV) + -0.4098223E+00 ( -11.152eV) + + Total PSPW energy : -0.2088758667E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306272E+01 + main loop : 0.124431E+02 + epilogue : 0.385048E-01 + total : 0.155443E+02 + cputime/step: 0.151745E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.998366E-01 0.121752E-02 + dot products : 0.242326E+01 0.295519E-01 + geodesic : 0.226588E+01 0.276327E-01 + ffm_dgemm : 0.435649E+00 0.531279E-02 + fmf_dgemm : 0.178734E+01 0.217968E-01 + m_diagonalize : 0.408523E-01 0.498199E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289298E+00 0.352803E-02 + local pseudopotentials : 0.618935E-03 0.754798E-05 + non-local pseudopotentials : 0.317933E+01 0.387723E-01 + hartree potentials : 0.121996E-01 0.148776E-03 + ion-ion interaction : 0.118067E+01 0.143984E-01 + structure factors : 0.974371E-01 0.118826E-02 + phase factors : 0.720024E-04 0.878078E-06 + masking and packing : 0.364380E+00 0.444365E-02 + queue fft : 0.366725E+01 0.447226E-01 + queue fft (serial) : 0.202623E+01 0.247102E-01 + queue fft (message passing): 0.133761E+01 0.163123E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:50:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:50:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.775 beta= 90.198 gamma= 91.728 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62485680 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:50:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088761534E+03 -0.18931E-06 0.32970E-04 + 20 -0.2088761538E+03 -0.30527E-08 0.81683E-08 + 30 -0.2088761538E+03 -0.84360E-09 0.47089E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:50:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088761538E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2251900780E+02 ( 0.46915E+00/electron) + hartree energy : 0.4619050693E+02 ( 0.96230E+00/electron) + exc-corr energy : -0.5255840700E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006163369E+03 ( -0.95532E+01/ion) + + kinetic (planewave) : 0.1481852213E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458622023E+03 ( -0.30388E+01/electron) + V_nl (planewave) : -0.4214935829E+01 ( -0.87811E-01/electron) + V_Coul (planewave) : 0.9238101387E+02 ( 0.19246E+01/electron) + V_xc. (planewave) : -0.6797008928E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480347257E+00 + + orbital energies: + 0.6232615E+00 ( 16.960eV) + 0.6074112E+00 ( 16.529eV) + 0.5822924E+00 ( 15.845eV) + 0.5799810E+00 ( 15.782eV) + 0.5549042E+00 ( 15.100eV) + 0.5310451E+00 ( 14.451eV) + 0.5250145E+00 ( 14.286eV) + 0.5190345E+00 ( 14.124eV) + 0.5045092E+00 ( 13.729eV) + 0.4932059E+00 ( 13.421eV) + 0.4751013E+00 ( 12.928eV) + 0.4669286E+00 ( 12.706eV) + 0.4556451E+00 ( 12.399eV) + 0.4259131E+00 ( 11.590eV) + 0.4257873E+00 ( 11.586eV) + 0.4130678E+00 ( 11.240eV) + 0.4121177E+00 ( 11.214eV) + 0.3931643E+00 ( 10.699eV) + 0.3858722E+00 ( 10.500eV) + 0.3657549E+00 ( 9.953eV) + 0.3461958E+00 ( 9.421eV) + 0.3309145E+00 ( 9.005eV) + 0.3169018E+00 ( 8.623eV) + 0.3068931E+00 ( 8.351eV) + 0.3066145E+00 ( 8.343eV) + 0.2998391E+00 ( 8.159eV) + 0.2841133E+00 ( 7.731eV) + 0.2665793E+00 ( 7.254eV) + 0.2531473E+00 ( 6.889eV) + 0.2172063E+00 ( 5.911eV) + 0.2049661E+00 ( 5.577eV) + 0.1919047E+00 ( 5.222eV) + 0.1896356E+00 ( 5.160eV) + 0.1671248E+00 ( 4.548eV) + 0.1616730E+00 ( 4.399eV) + 0.1123593E+00 ( 3.057eV) + -0.5130272E-01 ( -1.396eV) + -0.7992731E-01 ( -2.175eV) + -0.1183663E+00 ( -3.221eV) + -0.1481038E+00 ( -4.030eV) + -0.1685341E+00 ( -4.586eV) + -0.1727043E+00 ( -4.700eV) + -0.1841931E+00 ( -5.012eV) + -0.2347568E+00 ( -6.388eV) + -0.2572995E+00 ( -7.002eV) + -0.2912590E+00 ( -7.926eV) + -0.3202747E+00 ( -8.715eV) + -0.4098545E+00 ( -11.153eV) + + Total PSPW energy : -0.2088761538E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223854E+00 + main loop : 0.850879E+01 + epilogue : 0.371830E-01 + total : 0.876982E+01 + cputime/step: 0.157570E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.665796E-01 0.123296E-02 + dot products : 0.164727E+01 0.305050E-01 + geodesic : 0.152534E+01 0.282471E-01 + ffm_dgemm : 0.280816E+00 0.520029E-02 + fmf_dgemm : 0.116938E+01 0.216552E-01 + m_diagonalize : 0.275033E-01 0.509319E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190517E+00 0.352810E-02 + local pseudopotentials : 0.654936E-03 0.121284E-04 + non-local pseudopotentials : 0.217376E+01 0.402548E-01 + hartree potentials : 0.826931E-02 0.153135E-03 + ion-ion interaction : 0.884951E+00 0.163880E-01 + structure factors : 0.702322E-01 0.130060E-02 + phase factors : 0.648499E-04 0.120092E-05 + masking and packing : 0.239931E+00 0.444317E-02 + queue fft : 0.243703E+01 0.451302E-01 + queue fft (serial) : 0.133635E+01 0.247473E-01 + queue fft (message passing): 0.897457E+00 0.166196E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:50:09 2011 <<< +warning: line search wanted E= -208.881606 found E= -208.863339 Giving up search, set alpha= 0.04 + + -------- + Step 76 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04925127 5.30405163 3.25644590 + 2 Si 14.0000 4.13845012 5.50255366 7.58288070 + 3 Si 14.0000 1.07132591 9.76415768 4.40705205 + 4 Si 14.0000 4.11637548 1.04244762 6.43227455 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84438261 7.75975651 9.00936654 + 7 Mg 12.0000 4.34331878 3.04684878 1.82996006 + 8 O 8.0000 0.95446430 8.22936222 1.88337330 + 9 O 8.0000 4.23323708 2.57724307 8.95595331 + 10 O 8.0000 3.61062318 6.72201231 4.32494496 + 11 O 8.0000 1.57707821 4.08459298 6.51438164 + 12 O 8.0000 1.60599599 4.43890825 0.38206411 + 13 O 8.0000 3.58170540 6.36769704 10.45726249 + 14 O 8.0000 1.67884081 1.37943226 2.77707580 + 15 O 8.0000 3.50886058 9.42717304 8.06225080 + 16 O 8.0000 4.47613355 10.40907161 3.90877652 + 17 O 8.0000 0.71156784 0.39753368 6.93055008 + 18 O 8.0000 -0.05132428 7.33002724 5.88410040 + 19 O 8.0000 5.23902567 3.47657806 4.95522620 + 20 H 1.0000 4.71221457 7.71707533 3.23891684 + 21 H 1.0000 0.47548682 3.08952996 7.60040976 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.569 -0.157 0.837 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.624 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.208 gamma= 91.718 + omega= 729.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:50:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.157 0.837 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.208 gamma= 91.718 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487005 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:50:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088777442E+03 -0.13361E-05 0.22393E-03 + 20 -0.2088777466E+03 -0.22882E-07 0.52963E-07 + 30 -0.2088777466E+03 -0.44284E-09 0.12012E-08 + 40 -0.2088777466E+03 -0.29145E-09 0.14885E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:50:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088777466E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2251443128E+02 ( 0.46905E+00/electron) + hartree energy : 0.4620233795E+02 ( 0.96255E+00/electron) + exc-corr energy : -0.5255761818E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006013877E+03 ( -0.95524E+01/ion) + + kinetic (planewave) : 0.1481879125E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458891392E+03 ( -0.30394E+01/electron) + V_nl (planewave) : -0.4219852002E+01 ( -0.87914E-01/electron) + V_Coul (planewave) : 0.9240467590E+02 ( 0.19251E+01/electron) + V_xc. (planewave) : -0.6796916589E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480683687E+00 + + orbital energies: + 0.6240085E+00 ( 16.980eV) + 0.6074428E+00 ( 16.529eV) + 0.5821209E+00 ( 15.840eV) + 0.5802056E+00 ( 15.788eV) + 0.5550787E+00 ( 15.105eV) + 0.5308293E+00 ( 14.445eV) + 0.5250514E+00 ( 14.287eV) + 0.5190284E+00 ( 14.124eV) + 0.5051914E+00 ( 13.747eV) + 0.4935238E+00 ( 13.430eV) + 0.4752566E+00 ( 12.932eV) + 0.4669930E+00 ( 12.708eV) + 0.4555093E+00 ( 12.395eV) + 0.4259359E+00 ( 11.590eV) + 0.4259241E+00 ( 11.590eV) + 0.4128960E+00 ( 11.236eV) + 0.4115944E+00 ( 11.200eV) + 0.3928867E+00 ( 10.691eV) + 0.3859259E+00 ( 10.502eV) + 0.3659686E+00 ( 9.959eV) + 0.3458456E+00 ( 9.411eV) + 0.3310183E+00 ( 9.008eV) + 0.3164422E+00 ( 8.611eV) + 0.3071253E+00 ( 8.357eV) + 0.3063443E+00 ( 8.336eV) + 0.3001591E+00 ( 8.168eV) + 0.2834490E+00 ( 7.713eV) + 0.2660160E+00 ( 7.239eV) + 0.2531326E+00 ( 6.888eV) + 0.2166903E+00 ( 5.896eV) + 0.2053290E+00 ( 5.587eV) + 0.1915530E+00 ( 5.212eV) + 0.1888843E+00 ( 5.140eV) + 0.1673479E+00 ( 4.554eV) + 0.1615065E+00 ( 4.395eV) + 0.1120005E+00 ( 3.048eV) + -0.5064090E-01 ( -1.378eV) + -0.8029593E-01 ( -2.185eV) + -0.1184058E+00 ( -3.222eV) + -0.1475940E+00 ( -4.016eV) + -0.1687179E+00 ( -4.591eV) + -0.1724420E+00 ( -4.692eV) + -0.1844563E+00 ( -5.019eV) + -0.2345136E+00 ( -6.381eV) + -0.2577087E+00 ( -7.013eV) + -0.2918198E+00 ( -7.941eV) + -0.3204820E+00 ( -8.721eV) + -0.4099224E+00 ( -11.155eV) + + Total PSPW energy : -0.2088777466E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01615 -0.00977 -0.00410 ) + 2 Si ( -0.01615 0.00977 0.00410 ) + 3 Si ( 0.01616 -0.00950 0.00319 ) + 4 Si ( -0.01616 0.00950 -0.00319 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00496 -0.02739 -0.01214 ) + 7 Mg ( 0.00496 0.02739 0.01214 ) + 8 O ( 0.00568 0.00335 -0.01074 ) + 9 O ( -0.00568 -0.00335 0.01074 ) + 10 O ( -0.02150 -0.01693 0.02240 ) + 11 O ( 0.02150 0.01693 -0.02240 ) + 12 O ( 0.00213 0.00581 0.02340 ) + 13 O ( -0.00213 -0.00581 -0.02340 ) + 14 O ( 0.00305 0.01039 -0.03582 ) + 15 O ( -0.00305 -0.01039 0.03582 ) + 16 O ( -0.00176 0.00453 0.01204 ) + 17 O ( 0.00176 -0.00453 -0.01204 ) + 18 O ( 0.03024 -0.02022 -0.03023 ) + 19 O ( -0.03024 0.02022 0.03023 ) + 20 H ( -0.00238 -0.00927 -0.01564 ) + 21 H ( 0.00238 0.00927 0.01564 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.124862E+00 + |F|/nion = 0.594583E-02 + max|Fatom|= 0.473028E-01 ( 2.432eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05571 0.05390 -0.02115 ) + ( 0.08299 0.01348 -0.02930 ) + ( -0.00577 -0.02030 0.09622 ) + =================================================== + |S| = 0.15520E+00 + pressure = 0.551E-01 au + = 0.162E+02 Mbar + = 0.162E+04 GPa + = 0.160E+08 atm + + + dE/da = 0.05256 + dE/db = 0.01305 + dE/dc = 0.09816 + dE/dalpha = 0.29624 + dE/dbeta = 0.08689 + dE/dgamma = -0.55812 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305605E+01 + main loop : 0.160121E+02 + epilogue : 0.373728E-01 + total : 0.191055E+02 + cputime/step: 0.225522E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.113632E+00 0.160045E-02 + dot products : 0.255516E+01 0.359882E-01 + geodesic : 0.201874E+01 0.284329E-01 + ffm_dgemm : 0.375348E+00 0.528659E-02 + fmf_dgemm : 0.151043E+01 0.212737E-01 + m_diagonalize : 0.363913E-01 0.512553E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250488E+00 0.352799E-02 + local pseudopotentials : 0.447178E-02 0.629828E-04 + non-local pseudopotentials : 0.333242E+01 0.469356E-01 + hartree potentials : 0.108478E-01 0.152786E-03 + ion-ion interaction : 0.212613E+01 0.299455E-01 + structure factors : 0.111951E+00 0.157677E-02 + phase factors : 0.550747E-04 0.775700E-06 + masking and packing : 0.337257E+00 0.475010E-02 + queue fft : 0.325391E+01 0.458298E-01 + queue fft (serial) : 0.177265E+01 0.249669E-01 + queue fft (message passing): 0.120722E+01 0.170031E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:50:28 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 76 -208.87774663 -1.3D-03 0.36101 0.14379 0.00032 0.00097 6132.4 + ok ok + + Forcing step in negative mode 1 eval=-1.6D+01 grad= 9.0D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:50:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966557919517 47.99999999999999 3.3442080482615211E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.180 0.858 > + a2=< -0.083 10.958 0.042 > + a3=< -1.298 0.008 9.956 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.016 0.574 0.002 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.614 b= 10.958 c= 10.040 + alpha= 89.682 beta= 89.976 gamma= 91.967 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62455283 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:50:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088623560E+03 -0.37897E-03 0.80153E-01 + 20 -0.2088630591E+03 -0.64559E-05 0.22082E-04 + 30 -0.2088630723E+03 -0.13466E-06 0.36357E-06 + 40 -0.2088630726E+03 -0.24320E-08 0.57624E-08 + 50 -0.2088630726E+03 -0.78209E-09 0.37539E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:50:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088630726E+03 ( -0.99459E+01/ion) + total orbital energy: 0.2260539331E+02 ( 0.47095E+00/electron) + hartree energy : 0.4577149211E+02 ( 0.95357E+00/electron) + exc-corr energy : -0.5259041861E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2011157162E+03 ( -0.95769E+01/ion) + + kinetic (planewave) : 0.1482766678E+03 ( 0.30891E+01/electron) + V_local (planewave) : -0.1450354786E+03 ( -0.30216E+01/electron) + V_nl (planewave) : -0.4169618992E+01 ( -0.86867E-01/electron) + V_Coul (planewave) : 0.9154298421E+02 ( 0.19071E+01/electron) + V_xc. (planewave) : -0.6800916105E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8475458502E+00 + + orbital energies: + 0.6178073E+00 ( 16.812eV) + 0.6070261E+00 ( 16.518eV) + 0.5828395E+00 ( 15.860eV) + 0.5775178E+00 ( 15.715eV) + 0.5550572E+00 ( 15.104eV) + 0.5364059E+00 ( 14.596eV) + 0.5230082E+00 ( 14.232eV) + 0.5181844E+00 ( 14.101eV) + 0.4982748E+00 ( 13.559eV) + 0.4888335E+00 ( 13.302eV) + 0.4724572E+00 ( 12.856eV) + 0.4668182E+00 ( 12.703eV) + 0.4593691E+00 ( 12.500eV) + 0.4271249E+00 ( 11.623eV) + 0.4269826E+00 ( 11.619eV) + 0.4139610E+00 ( 11.265eV) + 0.4135728E+00 ( 11.254eV) + 0.3966399E+00 ( 10.793eV) + 0.3855580E+00 ( 10.492eV) + 0.3643120E+00 ( 9.914eV) + 0.3483803E+00 ( 9.480eV) + 0.3320436E+00 ( 9.035eV) + 0.3241965E+00 ( 8.822eV) + 0.3121886E+00 ( 8.495eV) + 0.3077512E+00 ( 8.374eV) + 0.2937554E+00 ( 7.994eV) + 0.2870732E+00 ( 7.812eV) + 0.2748748E+00 ( 7.480eV) + 0.2543716E+00 ( 6.922eV) + 0.2218910E+00 ( 6.038eV) + 0.2011329E+00 ( 5.473eV) + 0.1987912E+00 ( 5.409eV) + 0.1939560E+00 ( 5.278eV) + 0.1670736E+00 ( 4.546eV) + 0.1640108E+00 ( 4.463eV) + 0.1201610E+00 ( 3.270eV) + -0.5867087E-01 ( -1.597eV) + -0.8038734E-01 ( -2.187eV) + -0.1203376E+00 ( -3.275eV) + -0.1496128E+00 ( -4.071eV) + -0.1621473E+00 ( -4.412eV) + -0.1750393E+00 ( -4.763eV) + -0.1843515E+00 ( -5.016eV) + -0.2349881E+00 ( -6.394eV) + -0.2541553E+00 ( -6.916eV) + -0.2893088E+00 ( -7.873eV) + -0.3131860E+00 ( -8.522eV) + -0.4085205E+00 ( -11.116eV) + + Total PSPW energy : -0.2088630726E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305681E+01 + main loop : 0.161195E+02 + epilogue : 0.382712E-01 + total : 0.192146E+02 + cputime/step: 0.159599E+00 ( 101 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.124153E+00 0.122924E-02 + dot products : 0.335379E+01 0.332059E-01 + geodesic : 0.297879E+01 0.294929E-01 + ffm_dgemm : 0.523091E+00 0.517911E-02 + fmf_dgemm : 0.217463E+01 0.215310E-01 + m_diagonalize : 0.502992E-01 0.498012E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.357882E+00 0.354339E-02 + local pseudopotentials : 0.586987E-03 0.581175E-05 + non-local pseudopotentials : 0.421175E+01 0.417005E-01 + hartree potentials : 0.157185E-01 0.155628E-03 + ion-ion interaction : 0.148258E+01 0.146790E-01 + structure factors : 0.128380E+00 0.127109E-02 + phase factors : 0.610352E-04 0.604308E-06 + masking and packing : 0.452131E+00 0.447654E-02 + queue fft : 0.465281E+01 0.460675E-01 + queue fft (serial) : 0.251026E+01 0.248541E-01 + queue fft (message passing): 0.174006E+01 0.172283E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:50:47 2011 <<< + Line search: + step= 1.00 grad=-2.8D-02 hess= 4.2D-02 energy= -208.863073 mode=bracket + new step= 0.33 predicted energy= -208.882267 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:50:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.164 0.844 > + a2=< -0.078 10.964 0.038 > + a3=< -1.304 0.000 9.962 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.621 b= 10.964 c= 10.047 + alpha= 89.747 beta= 90.132 gamma= 91.800 + omega= 729.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62476355 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:50:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088620598E+03 -0.18405E-03 0.36580E-01 + 20 -0.2088624072E+03 -0.31670E-05 0.11288E-04 + 30 -0.2088624139E+03 -0.70894E-07 0.18933E-06 + 40 -0.2088624141E+03 -0.13554E-08 0.30483E-08 + 50 -0.2088624141E+03 -0.80040E-09 0.38395E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088624141E+03 ( -0.99458E+01/ion) + total orbital energy: 0.2254214109E+02 ( 0.46963E+00/electron) + hartree energy : 0.4604591113E+02 ( 0.95929E+00/electron) + exc-corr energy : -0.5256646233E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007719568E+03 ( -0.95606E+01/ion) + + kinetic (planewave) : 0.1481869075E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1455680060E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4188807600E+01 ( -0.87267E-01/electron) + V_Coul (planewave) : 0.9209182225E+02 ( 0.19186E+01/electron) + V_xc. (planewave) : -0.6797977509E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8478803460E+00 + + orbital energies: + 0.6218496E+00 ( 16.922eV) + 0.6077351E+00 ( 16.537eV) + 0.5825215E+00 ( 15.851eV) + 0.5794429E+00 ( 15.768eV) + 0.5549409E+00 ( 15.101eV) + 0.5329134E+00 ( 14.501eV) + 0.5244391E+00 ( 14.271eV) + 0.5185262E+00 ( 14.110eV) + 0.5028151E+00 ( 13.682eV) + 0.4913798E+00 ( 13.371eV) + 0.4746674E+00 ( 12.916eV) + 0.4669969E+00 ( 12.708eV) + 0.4568011E+00 ( 12.430eV) + 0.4263649E+00 ( 11.602eV) + 0.4257705E+00 ( 11.586eV) + 0.4137450E+00 ( 11.259eV) + 0.4118455E+00 ( 11.207eV) + 0.3941654E+00 ( 10.726eV) + 0.3857761E+00 ( 10.498eV) + 0.3654762E+00 ( 9.945eV) + 0.3466191E+00 ( 9.432eV) + 0.3309941E+00 ( 9.007eV) + 0.3191592E+00 ( 8.685eV) + 0.3086227E+00 ( 8.398eV) + 0.3073827E+00 ( 8.364eV) + 0.2981461E+00 ( 8.113eV) + 0.2848939E+00 ( 7.752eV) + 0.2686996E+00 ( 7.312eV) + 0.2533313E+00 ( 6.894eV) + 0.2184831E+00 ( 5.945eV) + 0.2042235E+00 ( 5.557eV) + 0.1942017E+00 ( 5.285eV) + 0.1905484E+00 ( 5.185eV) + 0.1673666E+00 ( 4.554eV) + 0.1622494E+00 ( 4.415eV) + 0.1143796E+00 ( 3.112eV) + -0.5331577E-01 ( -1.451eV) + -0.8028565E-01 ( -2.185eV) + -0.1188995E+00 ( -3.235eV) + -0.1486289E+00 ( -4.044eV) + -0.1669089E+00 ( -4.542eV) + -0.1736190E+00 ( -4.724eV) + -0.1846497E+00 ( -5.025eV) + -0.2345859E+00 ( -6.383eV) + -0.2565398E+00 ( -6.981eV) + -0.2909342E+00 ( -7.917eV) + -0.3184542E+00 ( -8.666eV) + -0.4095814E+00 ( -11.145eV) + + Total PSPW energy : -0.2088624141E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306144E+01 + main loop : 0.154381E+02 + epilogue : 0.369191E-01 + total : 0.185365E+02 + cputime/step: 0.162506E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116480E+00 0.122610E-02 + dot products : 0.316659E+01 0.333325E-01 + geodesic : 0.288805E+01 0.304005E-01 + ffm_dgemm : 0.509459E+00 0.536272E-02 + fmf_dgemm : 0.213484E+01 0.224720E-01 + m_diagonalize : 0.484407E-01 0.509902E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336812E+00 0.354538E-02 + local pseudopotentials : 0.598192E-03 0.629676E-05 + non-local pseudopotentials : 0.405777E+01 0.427134E-01 + hartree potentials : 0.149868E-01 0.157755E-03 + ion-ion interaction : 0.148388E+01 0.156198E-01 + structure factors : 0.123767E+00 0.130281E-02 + phase factors : 0.660419E-04 0.695178E-06 + masking and packing : 0.420091E+00 0.442201E-02 + queue fft : 0.436920E+01 0.459915E-01 + queue fft (serial) : 0.236127E+01 0.248555E-01 + queue fft (message passing): 0.163390E+01 0.171990E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.159 0.839 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.189 gamma= 91.739 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484316 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088736481E+03 -0.25825E-04 0.47835E-02 + 20 -0.2088736957E+03 -0.45774E-06 0.15038E-05 + 30 -0.2088736967E+03 -0.10559E-07 0.26705E-07 + 40 -0.2088736967E+03 -0.63230E-09 0.36634E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088736967E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2252073727E+02 ( 0.46918E+00/electron) + hartree energy : 0.4616219792E+02 ( 0.96171E+00/electron) + exc-corr energy : -0.5255981890E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006442173E+03 ( -0.95545E+01/ion) + + kinetic (planewave) : 0.1481856736E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458074941E+03 ( -0.30377E+01/electron) + V_nl (planewave) : -0.4210037986E+01 ( -0.87709E-01/electron) + V_Coul (planewave) : 0.9232439585E+02 ( 0.19234E+01/electron) + V_xc. (planewave) : -0.6797180009E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8480235185E+00 + + orbital energies: + 0.6236682E+00 ( 16.971eV) + 0.6075013E+00 ( 16.531eV) + 0.5823041E+00 ( 15.845eV) + 0.5799778E+00 ( 15.782eV) + 0.5549842E+00 ( 15.102eV) + 0.5310671E+00 ( 14.451eV) + 0.5248486E+00 ( 14.282eV) + 0.5187737E+00 ( 14.117eV) + 0.5044846E+00 ( 13.728eV) + 0.4929258E+00 ( 13.413eV) + 0.4751177E+00 ( 12.929eV) + 0.4669065E+00 ( 12.705eV) + 0.4558706E+00 ( 12.405eV) + 0.4260341E+00 ( 11.593eV) + 0.4258628E+00 ( 11.588eV) + 0.4131019E+00 ( 11.241eV) + 0.4117346E+00 ( 11.204eV) + 0.3932943E+00 ( 10.702eV) + 0.3858910E+00 ( 10.501eV) + 0.3658834E+00 ( 9.956eV) + 0.3461531E+00 ( 9.419eV) + 0.3310241E+00 ( 9.008eV) + 0.3170702E+00 ( 8.628eV) + 0.3072997E+00 ( 8.362eV) + 0.3069109E+00 ( 8.352eV) + 0.2995857E+00 ( 8.152eV) + 0.2837632E+00 ( 7.722eV) + 0.2667956E+00 ( 7.260eV) + 0.2531880E+00 ( 6.890eV) + 0.2171716E+00 ( 5.910eV) + 0.2050322E+00 ( 5.579eV) + 0.1922175E+00 ( 5.231eV) + 0.1892566E+00 ( 5.150eV) + 0.1673648E+00 ( 4.554eV) + 0.1616620E+00 ( 4.399eV) + 0.1125807E+00 ( 3.064eV) + -0.5134581E-01 ( -1.397eV) + -0.8027509E-01 ( -2.184eV) + -0.1185266E+00 ( -3.225eV) + -0.1479100E+00 ( -4.025eV) + -0.1683028E+00 ( -4.580eV) + -0.1727906E+00 ( -4.702eV) + -0.1844867E+00 ( -5.020eV) + -0.2345288E+00 ( -6.382eV) + -0.2573780E+00 ( -7.004eV) + -0.2915427E+00 ( -7.933eV) + -0.3200108E+00 ( -8.708eV) + -0.4098419E+00 ( -11.152eV) + + Total PSPW energy : -0.2088736967E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306043E+01 + main loop : 0.139824E+02 + epilogue : 0.369489E-01 + total : 0.170798E+02 + cputime/step: 0.162586E+00 ( 86 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.106007E+00 0.123264E-02 + dot products : 0.283320E+01 0.329442E-01 + geodesic : 0.253695E+01 0.294994E-01 + ffm_dgemm : 0.459359E+00 0.534139E-02 + fmf_dgemm : 0.201884E+01 0.234749E-01 + m_diagonalize : 0.433271E-01 0.503803E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.304529E+00 0.354103E-02 + local pseudopotentials : 0.566959E-03 0.659255E-05 + non-local pseudopotentials : 0.379291E+01 0.441036E-01 + hartree potentials : 0.140135E-01 0.162948E-03 + ion-ion interaction : 0.118586E+01 0.137891E-01 + structure factors : 0.106120E+00 0.123396E-02 + phase factors : 0.908375E-04 0.105625E-05 + masking and packing : 0.387394E+00 0.450459E-02 + queue fft : 0.401120E+01 0.466419E-01 + queue fft (serial) : 0.215064E+01 0.250074E-01 + queue fft (message passing): 0.151644E+01 0.176331E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.155 0.836 > + a2=< -0.074 10.967 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.968 c= 10.052 + alpha= 89.787 beta= 90.227 gamma= 91.698 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489710 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088801816E+03 -0.12097E-04 0.21377E-02 + 20 -0.2088802042E+03 -0.22537E-06 0.75847E-06 + 30 -0.2088802047E+03 -0.56177E-08 0.13426E-07 + 40 -0.2088802047E+03 -0.87152E-09 0.14472E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088802047E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2250897385E+02 ( 0.46894E+00/electron) + hartree energy : 0.4624175690E+02 ( 0.96337E+00/electron) + exc-corr energy : -0.5255509138E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2005584343E+03 ( -0.95504E+01/ion) + + kinetic (planewave) : 0.1481865892E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1459674840E+03 ( -0.30410E+01/electron) + V_nl (planewave) : -0.4227541074E+01 ( -0.88074E-01/electron) + V_Coul (planewave) : 0.9248351380E+02 ( 0.19267E+01/electron) + V_xc. (planewave) : -0.6796610405E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8481038400E+00 + + orbital energies: + 0.6243479E+00 ( 16.990eV) + 0.6073894E+00 ( 16.528eV) + 0.5821006E+00 ( 15.840eV) + 0.5804596E+00 ( 15.795eV) + 0.5550577E+00 ( 15.104eV) + 0.5305251E+00 ( 14.436eV) + 0.5253640E+00 ( 14.296eV) + 0.5191454E+00 ( 14.127eV) + 0.5057542E+00 ( 13.762eV) + 0.4941200E+00 ( 13.446eV) + 0.4753940E+00 ( 12.936eV) + 0.4670950E+00 ( 12.710eV) + 0.4549993E+00 ( 12.381eV) + 0.4260960E+00 ( 11.595eV) + 0.4256876E+00 ( 11.584eV) + 0.4125981E+00 ( 11.227eV) + 0.4116889E+00 ( 11.203eV) + 0.3926144E+00 ( 10.684eV) + 0.3859199E+00 ( 10.501eV) + 0.3659884E+00 ( 9.959eV) + 0.3457695E+00 ( 9.409eV) + 0.3309377E+00 ( 9.005eV) + 0.3158915E+00 ( 8.596eV) + 0.3070453E+00 ( 8.355eV) + 0.3058875E+00 ( 8.324eV) + 0.3007014E+00 ( 8.183eV) + 0.2830098E+00 ( 7.701eV) + 0.2655286E+00 ( 7.225eV) + 0.2530544E+00 ( 6.886eV) + 0.2162640E+00 ( 5.885eV) + 0.2055993E+00 ( 5.595eV) + 0.1908466E+00 ( 5.193eV) + 0.1884291E+00 ( 5.127eV) + 0.1673395E+00 ( 4.554eV) + 0.1614184E+00 ( 4.392eV) + 0.1114766E+00 ( 3.033eV) + -0.4994322E-01 ( -1.359eV) + -0.8030877E-01 ( -2.185eV) + -0.1183067E+00 ( -3.219eV) + -0.1473192E+00 ( -4.009eV) + -0.1691327E+00 ( -4.602eV) + -0.1721074E+00 ( -4.683eV) + -0.1844039E+00 ( -5.018eV) + -0.2345420E+00 ( -6.382eV) + -0.2580126E+00 ( -7.021eV) + -0.2920223E+00 ( -7.946eV) + -0.3209529E+00 ( -8.734eV) + -0.4100059E+00 ( -11.157eV) + + Total PSPW energy : -0.2088802047E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306193E+01 + main loop : 0.129211E+02 + epilogue : 0.375710E-01 + total : 0.160206E+02 + cputime/step: 0.161513E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.980868E-01 0.122609E-02 + dot products : 0.263109E+01 0.328886E-01 + geodesic : 0.246635E+01 0.308293E-01 + ffm_dgemm : 0.434891E+00 0.543613E-02 + fmf_dgemm : 0.185308E+01 0.231635E-01 + m_diagonalize : 0.410225E-01 0.512782E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283374E+00 0.354217E-02 + local pseudopotentials : 0.583887E-03 0.729859E-05 + non-local pseudopotentials : 0.339921E+01 0.424902E-01 + hartree potentials : 0.121198E-01 0.151497E-03 + ion-ion interaction : 0.118908E+01 0.148635E-01 + structure factors : 0.100875E+00 0.126094E-02 + phase factors : 0.789165E-04 0.986457E-06 + masking and packing : 0.361216E+00 0.451520E-02 + queue fft : 0.368853E+01 0.461066E-01 + queue fft (serial) : 0.200333E+01 0.250416E-01 + queue fft (message passing): 0.137447E+01 0.171809E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995549917030 48.00000000000000 4.4500829702087685E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.151 0.832 > + a2=< -0.073 10.969 0.035 > + a3=< -1.309 -0.006 9.968 > + reciprocal: b1=< 0.940 0.006 0.124 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.969 c= 10.053 + alpha= 89.803 beta= 90.265 gamma= 91.657 + omega= 730.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495173 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088720537E+03 -0.11735E-04 0.21245E-02 + 20 -0.2088720758E+03 -0.22410E-06 0.70061E-06 + 30 -0.2088720763E+03 -0.53594E-08 0.12398E-07 + 40 -0.2088720763E+03 -0.84886E-09 0.14340E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088720763E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2250104015E+02 ( 0.46877E+00/electron) + hartree energy : 0.4631001053E+02 ( 0.96479E+00/electron) + exc-corr energy : -0.5254737329E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2004721448E+03 ( -0.95463E+01/ion) + + kinetic (planewave) : 0.1481497165E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1460899215E+03 ( -0.30435E+01/electron) + V_nl (planewave) : -0.4222363834E+01 ( -0.87966E-01/electron) + V_Coul (planewave) : 0.9262002106E+02 ( 0.19296E+01/electron) + V_xc. (planewave) : -0.6795641212E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8481195869E+00 + + orbital energies: + 0.6256440E+00 ( 17.025eV) + 0.6074530E+00 ( 16.530eV) + 0.5820674E+00 ( 15.839eV) + 0.5809369E+00 ( 15.808eV) + 0.5551388E+00 ( 15.106eV) + 0.5299360E+00 ( 14.420eV) + 0.5260872E+00 ( 14.316eV) + 0.5197520E+00 ( 14.143eV) + 0.5068208E+00 ( 13.791eV) + 0.4954027E+00 ( 13.481eV) + 0.4756032E+00 ( 12.942eV) + 0.4672864E+00 ( 12.716eV) + 0.4544676E+00 ( 12.367eV) + 0.4264632E+00 ( 11.605eV) + 0.4253028E+00 ( 11.573eV) + 0.4118315E+00 ( 11.207eV) + 0.4117207E+00 ( 11.204eV) + 0.3920115E+00 ( 10.667eV) + 0.3859778E+00 ( 10.503eV) + 0.3661179E+00 ( 9.963eV) + 0.3456491E+00 ( 9.406eV) + 0.3309814E+00 ( 9.007eV) + 0.3149299E+00 ( 8.570eV) + 0.3066621E+00 ( 8.345eV) + 0.3050312E+00 ( 8.300eV) + 0.3017635E+00 ( 8.211eV) + 0.2822978E+00 ( 7.682eV) + 0.2646929E+00 ( 7.203eV) + 0.2528470E+00 ( 6.880eV) + 0.2155601E+00 ( 5.866eV) + 0.2060702E+00 ( 5.608eV) + 0.1894081E+00 ( 5.154eV) + 0.1877668E+00 ( 5.109eV) + 0.1672998E+00 ( 4.552eV) + 0.1612252E+00 ( 4.387eV) + 0.1105838E+00 ( 3.009eV) + -0.4879114E-01 ( -1.328eV) + -0.8045942E-01 ( -2.189eV) + -0.1182370E+00 ( -3.217eV) + -0.1468276E+00 ( -3.995eV) + -0.1698993E+00 ( -4.623eV) + -0.1715209E+00 ( -4.667eV) + -0.1844459E+00 ( -5.019eV) + -0.2346819E+00 ( -6.386eV) + -0.2587430E+00 ( -7.041eV) + -0.2925474E+00 ( -7.961eV) + -0.3218956E+00 ( -8.759eV) + -0.4102210E+00 ( -11.163eV) + + Total PSPW energy : -0.2088720763E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.312401E+01 + main loop : 0.128830E+02 + epilogue : 0.379000E-01 + total : 0.160449E+02 + cputime/step: 0.159050E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.999808E-01 0.123433E-02 + dot products : 0.261124E+01 0.322375E-01 + geodesic : 0.230180E+01 0.284173E-01 + ffm_dgemm : 0.430714E+00 0.531745E-02 + fmf_dgemm : 0.181033E+01 0.223497E-01 + m_diagonalize : 0.412199E-01 0.508888E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286854E+00 0.354141E-02 + local pseudopotentials : 0.895977E-03 0.110614E-04 + non-local pseudopotentials : 0.343267E+01 0.423787E-01 + hartree potentials : 0.129113E-01 0.159399E-03 + ion-ion interaction : 0.118247E+01 0.145984E-01 + structure factors : 0.101548E+00 0.125368E-02 + phase factors : 0.560284E-04 0.691708E-06 + masking and packing : 0.368696E+00 0.455181E-02 + queue fft : 0.374614E+01 0.462487E-01 + queue fft (serial) : 0.201999E+01 0.249381E-01 + queue fft (message passing): 0.140655E+01 0.173648E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:55 2011 <<< +warning: line search wanted E= -208.882267 found E= -208.862414 Flipped sign to alpha=-0.08 + + -------- + Step 77 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04754638 5.30488953 3.25416039 + 2 Si 14.0000 4.14121545 5.50346026 7.58384506 + 3 Si 14.0000 1.07305932 9.76257658 4.40757172 + 4 Si 14.0000 4.11570251 1.04577321 6.43043373 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84450369 7.76493231 9.01092463 + 7 Mg 12.0000 4.34425814 3.04341748 1.82708082 + 8 O 8.0000 0.95589616 8.23002122 1.88359086 + 9 O 8.0000 4.23286567 2.57832858 8.95441459 + 10 O 8.0000 3.61350682 6.72299057 4.32052572 + 11 O 8.0000 1.57525501 4.08535922 6.51747973 + 12 O 8.0000 1.60620436 4.43806301 0.37732461 + 13 O 8.0000 3.58255747 6.37028678 10.46068084 + 14 O 8.0000 1.67804177 1.38031761 2.78141205 + 15 O 8.0000 3.51072006 9.42803218 8.05659340 + 16 O 8.0000 4.47325781 10.41053940 3.90738434 + 17 O 8.0000 0.71550402 0.39781039 6.93062111 + 18 O 8.0000 -0.05145956 7.33011627 5.88389704 + 19 O 8.0000 5.24022139 3.47823353 4.95410841 + 20 H 1.0000 4.71753480 7.73554882 3.25263877 + 21 H 1.0000 0.47122703 3.07280097 7.58536668 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.571 -0.155 0.836 > + a2=< -0.074 10.967 0.036 > + a3=< -1.308 -0.004 9.966 > + a= 6.625 b= 10.968 c= 10.052 + alpha= 89.787 beta= 90.227 gamma= 91.698 + omega= 730.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992447306414 48.00000000000000 7.5526935859215882E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.155 0.836 > + a2=< -0.074 10.967 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.968 c= 10.052 + alpha= 89.787 beta= 90.227 gamma= 91.698 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489710 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088801822E+03 -0.11712E-04 0.21229E-02 + 20 -0.2088802042E+03 -0.21928E-06 0.69276E-06 + 30 -0.2088802047E+03 -0.51867E-08 0.11952E-07 + 40 -0.2088802047E+03 -0.78602E-09 0.13521E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:52:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088802047E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2250896881E+02 ( 0.46894E+00/electron) + hartree energy : 0.4624175164E+02 ( 0.96337E+00/electron) + exc-corr energy : -0.5255509069E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2005584343E+03 ( -0.95504E+01/ion) + + kinetic (planewave) : 0.1481865812E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1459674749E+03 ( -0.30410E+01/electron) + V_nl (planewave) : -0.4227537570E+01 ( -0.88074E-01/electron) + V_Coul (planewave) : 0.9248350327E+02 ( 0.19267E+01/electron) + V_xc. (planewave) : -0.6796610314E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8481038659E+00 + + orbital energies: + 0.6243481E+00 ( 16.990eV) + 0.6073893E+00 ( 16.528eV) + 0.5821008E+00 ( 15.840eV) + 0.5804595E+00 ( 15.795eV) + 0.5550577E+00 ( 15.104eV) + 0.5305251E+00 ( 14.436eV) + 0.5253641E+00 ( 14.296eV) + 0.5191455E+00 ( 14.127eV) + 0.5057541E+00 ( 13.762eV) + 0.4941200E+00 ( 13.446eV) + 0.4753939E+00 ( 12.936eV) + 0.4670948E+00 ( 12.710eV) + 0.4549993E+00 ( 12.381eV) + 0.4260962E+00 ( 11.595eV) + 0.4256877E+00 ( 11.584eV) + 0.4125978E+00 ( 11.227eV) + 0.4116889E+00 ( 11.203eV) + 0.3926143E+00 ( 10.684eV) + 0.3859199E+00 ( 10.501eV) + 0.3659884E+00 ( 9.959eV) + 0.3457696E+00 ( 9.409eV) + 0.3309377E+00 ( 9.005eV) + 0.3158913E+00 ( 8.596eV) + 0.3070454E+00 ( 8.355eV) + 0.3058876E+00 ( 8.324eV) + 0.3007014E+00 ( 8.183eV) + 0.2830095E+00 ( 7.701eV) + 0.2655284E+00 ( 7.225eV) + 0.2530542E+00 ( 6.886eV) + 0.2162638E+00 ( 5.885eV) + 0.2055993E+00 ( 5.595eV) + 0.1908464E+00 ( 5.193eV) + 0.1884289E+00 ( 5.127eV) + 0.1673392E+00 ( 4.554eV) + 0.1614180E+00 ( 4.392eV) + 0.1114764E+00 ( 3.033eV) + -0.4994304E-01 ( -1.359eV) + -0.8030858E-01 ( -2.185eV) + -0.1183065E+00 ( -3.219eV) + -0.1473192E+00 ( -4.009eV) + -0.1691326E+00 ( -4.602eV) + -0.1721075E+00 ( -4.683eV) + -0.1844041E+00 ( -5.018eV) + -0.2345420E+00 ( -6.382eV) + -0.2580131E+00 ( -7.021eV) + -0.2920225E+00 ( -7.946eV) + -0.3209529E+00 ( -8.734eV) + -0.4100061E+00 ( -11.157eV) + + Total PSPW energy : -0.2088802047E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01701 -0.01015 -0.00494 ) + 2 Si ( -0.01701 0.01015 0.00494 ) + 3 Si ( 0.01569 -0.00920 0.00397 ) + 4 Si ( -0.01569 0.00920 -0.00397 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00383 -0.02878 -0.01311 ) + 7 Mg ( 0.00383 0.02878 0.01311 ) + 8 O ( 0.00644 0.00519 -0.01008 ) + 9 O ( -0.00644 -0.00519 0.01008 ) + 10 O ( -0.01710 -0.01578 0.02384 ) + 11 O ( 0.01710 0.01578 -0.02384 ) + 12 O ( 0.00033 0.00603 0.02474 ) + 13 O ( -0.00033 -0.00603 -0.02474 ) + 14 O ( -0.00281 0.00812 -0.03892 ) + 15 O ( 0.00281 -0.00812 0.03892 ) + 16 O ( -0.00244 0.00339 0.00980 ) + 17 O ( 0.00244 -0.00339 -0.00980 ) + 18 O ( 0.03023 -0.02116 -0.03271 ) + 19 O ( -0.03023 0.02116 0.03271 ) + 20 H ( -0.00291 -0.00966 -0.01564 ) + 21 H ( 0.00291 0.00966 0.01564 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.127957E+00 + |F|/nion = 0.609320E-02 + max|Fatom|= 0.493117E-01 ( 2.536eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05443 0.05376 -0.02067 ) + ( 0.08274 0.01362 -0.02952 ) + ( -0.00518 -0.02051 0.09643 ) + =================================================== + |S| = 0.15469E+00 + pressure = 0.548E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.05140 + dE/db = 0.01318 + dE/dc = 0.09831 + dE/dalpha = 0.29824 + dE/dbeta = 0.08181 + dE/dgamma = -0.55625 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305690E+01 + main loop : 0.178600E+02 + epilogue : 0.372460E-01 + total : 0.209541E+02 + cputime/step: 0.220494E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.125653E+00 0.155127E-02 + dot products : 0.295174E+01 0.364413E-01 + geodesic : 0.238626E+01 0.294600E-01 + ffm_dgemm : 0.432585E+00 0.534055E-02 + fmf_dgemm : 0.188273E+01 0.232436E-01 + m_diagonalize : 0.408745E-01 0.504623E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286087E+00 0.353194E-02 + local pseudopotentials : 0.439072E-02 0.542064E-04 + non-local pseudopotentials : 0.397377E+01 0.490588E-01 + hartree potentials : 0.127945E-01 0.157957E-03 + ion-ion interaction : 0.212639E+01 0.262517E-01 + structure factors : 0.120329E+00 0.148554E-02 + phase factors : 0.672340E-04 0.830050E-06 + masking and packing : 0.386048E+00 0.476603E-02 + queue fft : 0.379278E+01 0.468245E-01 + queue fft (serial) : 0.202590E+01 0.250111E-01 + queue fft (message passing): 0.143741E+01 0.177458E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:52:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 77 -208.88020473 -2.5D-03 0.38422 0.14830 0.00058 0.00195 6240.3 + ok + + Forcing step in negative mode 1 eval=-1.6D+01 grad= 8.6D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:52:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974895303140 47.99999999999999 2.5104696860012155E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.165 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.621 b= 10.964 c= 10.048 + alpha= 89.750 beta= 90.136 gamma= 91.800 + omega= 729.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62474948 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:52:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088668079E+03 -0.82069E-03 0.16265E+00 + 20 -0.2088683535E+03 -0.14581E-04 0.48317E-04 + 30 -0.2088683839E+03 -0.33206E-06 0.89546E-06 + 40 -0.2088683845E+03 -0.57125E-08 0.15255E-07 + 50 -0.2088683845E+03 -0.82139E-09 0.15640E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:52:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088683845E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2252504664E+02 ( 0.46927E+00/electron) + hartree energy : 0.4569276311E+02 ( 0.95193E+00/electron) + exc-corr energy : -0.5256102482E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2011096937E+03 ( -0.95767E+01/ion) + + kinetic (planewave) : 0.1481419944E+03 ( 0.30863E+01/electron) + V_local (planewave) : -0.1448999606E+03 ( -0.30187E+01/electron) + V_nl (planewave) : -0.4132462907E+01 ( -0.86093E-01/electron) + V_Coul (planewave) : 0.9138552622E+02 ( 0.19039E+01/electron) + V_xc. (planewave) : -0.6797005048E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8479496194E+00 + + orbital energies: + 0.6158904E+00 ( 16.759eV) + 0.6028172E+00 ( 16.404eV) + 0.5809987E+00 ( 15.810eV) + 0.5747790E+00 ( 15.641eV) + 0.5544261E+00 ( 15.087eV) + 0.5360804E+00 ( 14.588eV) + 0.5200143E+00 ( 14.150eV) + 0.5159109E+00 ( 14.039eV) + 0.4937669E+00 ( 13.436eV) + 0.4864015E+00 ( 13.236eV) + 0.4681836E+00 ( 12.740eV) + 0.4672234E+00 ( 12.714eV) + 0.4575913E+00 ( 12.452eV) + 0.4274386E+00 ( 11.631eV) + 0.4250768E+00 ( 11.567eV) + 0.4123192E+00 ( 11.220eV) + 0.4118244E+00 ( 11.206eV) + 0.3953496E+00 ( 10.758eV) + 0.3835308E+00 ( 10.436eV) + 0.3610611E+00 ( 9.825eV) + 0.3478916E+00 ( 9.467eV) + 0.3336767E+00 ( 9.080eV) + 0.3256118E+00 ( 8.860eV) + 0.3109935E+00 ( 8.463eV) + 0.3047756E+00 ( 8.293eV) + 0.2914245E+00 ( 7.930eV) + 0.2869205E+00 ( 7.808eV) + 0.2790222E+00 ( 7.593eV) + 0.2543242E+00 ( 6.921eV) + 0.2222416E+00 ( 6.048eV) + 0.1997039E+00 ( 5.434eV) + 0.1964898E+00 ( 5.347eV) + 0.1948827E+00 ( 5.303eV) + 0.1680354E+00 ( 4.573eV) + 0.1669448E+00 ( 4.543eV) + 0.1258107E+00 ( 3.424eV) + -0.6442219E-01 ( -1.753eV) + -0.8347950E-01 ( -2.272eV) + -0.1232813E+00 ( -3.355eV) + -0.1503985E+00 ( -4.093eV) + -0.1603543E+00 ( -4.363eV) + -0.1745281E+00 ( -4.749eV) + -0.1839575E+00 ( -5.006eV) + -0.2379719E+00 ( -6.476eV) + -0.2535862E+00 ( -6.900eV) + -0.2893503E+00 ( -7.874eV) + -0.3089978E+00 ( -8.408eV) + -0.4065828E+00 ( -11.064eV) + + Total PSPW energy : -0.2088683845E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307437E+01 + main loop : 0.165406E+02 + epilogue : 0.365560E-01 + total : 0.196516E+02 + cputime/step: 0.165406E+00 ( 100 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.122927E+00 0.122927E-02 + dot products : 0.360506E+01 0.360506E-01 + geodesic : 0.318174E+01 0.318174E-01 + ffm_dgemm : 0.559164E+00 0.559164E-02 + fmf_dgemm : 0.223821E+01 0.223821E-01 + m_diagonalize : 0.524077E-01 0.524077E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.354248E+00 0.354248E-02 + local pseudopotentials : 0.571966E-03 0.571966E-05 + non-local pseudopotentials : 0.440342E+01 0.440342E-01 + hartree potentials : 0.157356E-01 0.157356E-03 + ion-ion interaction : 0.148254E+01 0.148254E-01 + structure factors : 0.130505E+00 0.130505E-02 + phase factors : 0.581741E-04 0.581741E-06 + masking and packing : 0.450896E+00 0.450896E-02 + queue fft : 0.462616E+01 0.462616E-01 + queue fft (serial) : 0.248116E+01 0.248116E-01 + queue fft (message passing): 0.174107E+01 0.174107E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:52:35 2011 <<< + Line search: + step= 0.28 grad=-1.2D-01 hess= 5.7D-01 energy= -208.868385 mode=bracket + new step= 0.10 predicted energy= -208.886346 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:52:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.773 beta= 90.193 gamma= 91.736 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484215 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:52:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088788751E+03 -0.34182E-03 0.65579E-01 + 20 -0.2088795277E+03 -0.60810E-05 0.21014E-04 + 30 -0.2088795407E+03 -0.14712E-06 0.39256E-06 + 40 -0.2088795410E+03 -0.26573E-08 0.66224E-08 + 50 -0.2088795410E+03 -0.70503E-09 0.40770E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:52:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088795410E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2250714775E+02 ( 0.46890E+00/electron) + hartree energy : 0.4602514390E+02 ( 0.95886E+00/electron) + exc-corr energy : -0.5255805136E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007720861E+03 ( -0.95606E+01/ion) + + kinetic (planewave) : 0.1481679228E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1455492452E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4193224928E+01 ( -0.87359E-01/electron) + V_Coul (planewave) : 0.9205028779E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6796859263E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480970285E+00 + + orbital energies: + 0.6208437E+00 ( 16.894eV) + 0.6066077E+00 ( 16.507eV) + 0.5819558E+00 ( 15.836eV) + 0.5785229E+00 ( 15.743eV) + 0.5544337E+00 ( 15.087eV) + 0.5319673E+00 ( 14.476eV) + 0.5230848E+00 ( 14.234eV) + 0.5174580E+00 ( 14.081eV) + 0.5010865E+00 ( 13.635eV) + 0.4904818E+00 ( 13.347eV) + 0.4735868E+00 ( 12.887eV) + 0.4664875E+00 ( 12.694eV) + 0.4562069E+00 ( 12.414eV) + 0.4257884E+00 ( 11.586eV) + 0.4252805E+00 ( 11.573eV) + 0.4138834E+00 ( 11.262eV) + 0.4112252E+00 ( 11.190eV) + 0.3937870E+00 ( 10.716eV) + 0.3849382E+00 ( 10.475eV) + 0.3647395E+00 ( 9.925eV) + 0.3460121E+00 ( 9.416eV) + 0.3306681E+00 ( 8.998eV) + 0.3198111E+00 ( 8.703eV) + 0.3079154E+00 ( 8.379eV) + 0.3065644E+00 ( 8.342eV) + 0.2970070E+00 ( 8.082eV) + 0.2847343E+00 ( 7.748eV) + 0.2700030E+00 ( 7.347eV) + 0.2534533E+00 ( 6.897eV) + 0.2185570E+00 ( 5.947eV) + 0.2026516E+00 ( 5.514eV) + 0.1943852E+00 ( 5.290eV) + 0.1905320E+00 ( 5.185eV) + 0.1675198E+00 ( 4.558eV) + 0.1630362E+00 ( 4.436eV) + 0.1159170E+00 ( 3.154eV) + -0.5504733E-01 ( -1.498eV) + -0.8118706E-01 ( -2.209eV) + -0.1195905E+00 ( -3.254eV) + -0.1490212E+00 ( -4.055eV) + -0.1662320E+00 ( -4.523eV) + -0.1733621E+00 ( -4.717eV) + -0.1847678E+00 ( -5.028eV) + -0.2352464E+00 ( -6.401eV) + -0.2561952E+00 ( -6.971eV) + -0.2908405E+00 ( -7.914eV) + -0.3171596E+00 ( -8.630eV) + -0.4089096E+00 ( -11.127eV) + + Total PSPW energy : -0.2088795410E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306587E+01 + main loop : 0.167408E+02 + epilogue : 0.377669E-01 + total : 0.198444E+02 + cputime/step: 0.165750E+00 ( 101 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.124307E+00 0.123076E-02 + dot products : 0.347805E+01 0.344361E-01 + geodesic : 0.319826E+01 0.316660E-01 + ffm_dgemm : 0.535978E+00 0.530671E-02 + fmf_dgemm : 0.235481E+01 0.233150E-01 + m_diagonalize : 0.505657E-01 0.500651E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.357637E+00 0.354096E-02 + local pseudopotentials : 0.560045E-03 0.554500E-05 + non-local pseudopotentials : 0.449433E+01 0.444983E-01 + hartree potentials : 0.162868E-01 0.161256E-03 + ion-ion interaction : 0.147933E+01 0.146468E-01 + structure factors : 0.129028E+00 0.127751E-02 + phase factors : 0.660419E-04 0.653881E-06 + masking and packing : 0.452943E+00 0.448459E-02 + queue fft : 0.469404E+01 0.464756E-01 + queue fft (serial) : 0.251984E+01 0.249489E-01 + queue fft (message passing): 0.177353E+01 0.175597E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:52:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:52:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.156 0.836 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.967 c= 10.051 + alpha= 89.784 beta= 90.218 gamma= 91.707 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488331 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:52:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088809534E+03 -0.70426E-04 0.12447E-01 + 20 -0.2088810854E+03 -0.12845E-05 0.42921E-05 + 30 -0.2088810882E+03 -0.32115E-07 0.83318E-07 + 40 -0.2088810882E+03 -0.57688E-09 0.13147E-08 + 50 -0.2088810883E+03 -0.39621E-09 0.15027E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088810883E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2250739332E+02 ( 0.46890E+00/electron) + hartree energy : 0.4618707681E+02 ( 0.96223E+00/electron) + exc-corr energy : -0.5255615311E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2006124084E+03 ( -0.95530E+01/ion) + + kinetic (planewave) : 0.1481841782E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458632179E+03 ( -0.30388E+01/electron) + V_nl (planewave) : -0.4220563812E+01 ( -0.87928E-01/electron) + V_Coul (planewave) : 0.9237415362E+02 ( 0.19245E+01/electron) + V_xc. (planewave) : -0.6796715674E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8481120347E+00 + + orbital energies: + 0.6233957E+00 ( 16.964eV) + 0.6072190E+00 ( 16.523eV) + 0.5820586E+00 ( 15.839eV) + 0.5800410E+00 ( 15.784eV) + 0.5549017E+00 ( 15.100eV) + 0.5308599E+00 ( 14.446eV) + 0.5247469E+00 ( 14.279eV) + 0.5186993E+00 ( 14.115eV) + 0.5046945E+00 ( 13.734eV) + 0.4931479E+00 ( 13.419eV) + 0.4750380E+00 ( 12.927eV) + 0.4668628E+00 ( 12.704eV) + 0.4554246E+00 ( 12.393eV) + 0.4257712E+00 ( 11.586eV) + 0.4257168E+00 ( 11.584eV) + 0.4131086E+00 ( 11.241eV) + 0.4114664E+00 ( 11.197eV) + 0.3928550E+00 ( 10.690eV) + 0.3856470E+00 ( 10.494eV) + 0.3657322E+00 ( 9.952eV) + 0.3457338E+00 ( 9.408eV) + 0.3308463E+00 ( 9.003eV) + 0.3167745E+00 ( 8.620eV) + 0.3069701E+00 ( 8.353eV) + 0.3063005E+00 ( 8.335eV) + 0.2997823E+00 ( 8.158eV) + 0.2835445E+00 ( 7.716eV) + 0.2664421E+00 ( 7.250eV) + 0.2531483E+00 ( 6.889eV) + 0.2168124E+00 ( 5.900eV) + 0.2049376E+00 ( 5.577eV) + 0.1917860E+00 ( 5.219eV) + 0.1889049E+00 ( 5.140eV) + 0.1673839E+00 ( 4.555eV) + 0.1617515E+00 ( 4.402eV) + 0.1124138E+00 ( 3.059eV) + -0.5116313E-01 ( -1.392eV) + -0.8049046E-01 ( -2.190eV) + -0.1185718E+00 ( -3.227eV) + -0.1477866E+00 ( -4.022eV) + -0.1684833E+00 ( -4.585eV) + -0.1724531E+00 ( -4.693eV) + -0.1845244E+00 ( -5.021eV) + -0.2346810E+00 ( -6.386eV) + -0.2575326E+00 ( -7.008eV) + -0.2917151E+00 ( -7.938eV) + -0.3200788E+00 ( -8.710eV) + -0.4097426E+00 ( -11.150eV) + + Total PSPW energy : -0.2088810883E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304651E+01 + main loop : 0.152860E+02 + epilogue : 0.376680E-01 + total : 0.183701E+02 + cputime/step: 0.162617E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116283E+00 0.123706E-02 + dot products : 0.310702E+01 0.330535E-01 + geodesic : 0.272896E+01 0.290315E-01 + ffm_dgemm : 0.505610E+00 0.537883E-02 + fmf_dgemm : 0.213778E+01 0.227423E-01 + m_diagonalize : 0.477798E-01 0.508296E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331632E+00 0.352800E-02 + local pseudopotentials : 0.581026E-03 0.618113E-05 + non-local pseudopotentials : 0.408490E+01 0.434564E-01 + hartree potentials : 0.156052E-01 0.166013E-03 + ion-ion interaction : 0.147550E+01 0.156969E-01 + structure factors : 0.125149E+00 0.133138E-02 + phase factors : 0.619888E-04 0.659456E-06 + masking and packing : 0.422627E+00 0.449603E-02 + queue fft : 0.438041E+01 0.466001E-01 + queue fft (serial) : 0.234404E+01 0.249366E-01 + queue fft (message passing): 0.165897E+01 0.176486E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:14 2011 <<< +warning: line search wanted E= -208.886346 found E= -208.879541 Backtracked to alpha= 0.03 + + -------- + Step 78 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05028585 5.30425050 3.25785795 + 2 Si 14.0000 4.13799156 5.50327971 7.58073841 + 3 Si 14.0000 1.07036306 9.76629639 4.40588705 + 4 Si 14.0000 4.11791435 1.04123382 6.43270930 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84477767 7.75768746 9.00845377 + 7 Mg 12.0000 4.34349975 3.04984275 1.83014259 + 8 O 8.0000 0.95447700 8.22915662 1.88249112 + 9 O 8.0000 4.23380041 2.57837359 8.95610524 + 10 O 8.0000 3.60888246 6.72258777 4.32575154 + 11 O 8.0000 1.57939495 4.08494244 6.51284481 + 12 O 8.0000 1.60592469 4.44015970 0.38361732 + 13 O 8.0000 3.58235272 6.36737051 10.45497904 + 14 O 8.0000 1.68180106 1.37946114 2.77513425 + 15 O 8.0000 3.50647636 9.42806907 8.06346211 + 16 O 8.0000 4.47980836 10.40990657 3.90843408 + 17 O 8.0000 0.70846905 0.39762364 6.93016228 + 18 O 8.0000 -0.05117320 7.33043619 5.88509615 + 19 O 8.0000 5.23945061 3.47709402 4.95350020 + 20 H 1.0000 4.71119442 7.70728415 3.22525070 + 21 H 1.0000 0.47708299 3.10024606 7.61334565 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.570 -0.156 0.836 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + a= 6.625 b= 10.967 c= 10.051 + alpha= 89.784 beta= 90.218 gamma= 91.707 + omega= 730.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:14 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.156 0.836 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.967 c= 10.051 + alpha= 89.784 beta= 90.218 gamma= 91.707 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488331 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088810883E+03 -0.46029E-10 0.16461E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088810883E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2250739346E+02 ( 0.46890E+00/electron) + hartree energy : 0.4618707696E+02 ( 0.96223E+00/electron) + exc-corr energy : -0.5255615318E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2006124084E+03 ( -0.95530E+01/ion) + + kinetic (planewave) : 0.1481841787E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1458632185E+03 ( -0.30388E+01/electron) + V_nl (planewave) : -0.4220563786E+01 ( -0.87928E-01/electron) + V_Coul (planewave) : 0.9237415393E+02 ( 0.19245E+01/electron) + V_xc. (planewave) : -0.6796715682E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8481120342E+00 + + orbital energies: + 0.6233957E+00 ( 16.964eV) + 0.6072190E+00 ( 16.523eV) + 0.5820586E+00 ( 15.839eV) + 0.5800410E+00 ( 15.784eV) + 0.5549017E+00 ( 15.100eV) + 0.5308599E+00 ( 14.446eV) + 0.5247469E+00 ( 14.279eV) + 0.5186993E+00 ( 14.115eV) + 0.5046945E+00 ( 13.734eV) + 0.4931479E+00 ( 13.419eV) + 0.4750380E+00 ( 12.927eV) + 0.4668628E+00 ( 12.704eV) + 0.4554246E+00 ( 12.393eV) + 0.4257712E+00 ( 11.586eV) + 0.4257168E+00 ( 11.584eV) + 0.4131086E+00 ( 11.241eV) + 0.4114664E+00 ( 11.197eV) + 0.3928550E+00 ( 10.690eV) + 0.3856470E+00 ( 10.494eV) + 0.3657322E+00 ( 9.952eV) + 0.3457338E+00 ( 9.408eV) + 0.3308463E+00 ( 9.003eV) + 0.3167745E+00 ( 8.620eV) + 0.3069701E+00 ( 8.353eV) + 0.3063005E+00 ( 8.335eV) + 0.2997823E+00 ( 8.158eV) + 0.2835445E+00 ( 7.716eV) + 0.2664421E+00 ( 7.250eV) + 0.2531483E+00 ( 6.889eV) + 0.2168124E+00 ( 5.900eV) + 0.2049376E+00 ( 5.577eV) + 0.1917860E+00 ( 5.219eV) + 0.1889049E+00 ( 5.140eV) + 0.1673839E+00 ( 4.555eV) + 0.1617515E+00 ( 4.402eV) + 0.1124138E+00 ( 3.059eV) + -0.5116313E-01 ( -1.392eV) + -0.8049046E-01 ( -2.190eV) + -0.1185718E+00 ( -3.227eV) + -0.1477866E+00 ( -4.022eV) + -0.1684833E+00 ( -4.585eV) + -0.1724531E+00 ( -4.693eV) + -0.1845244E+00 ( -5.021eV) + -0.2346810E+00 ( -6.386eV) + -0.2575326E+00 ( -7.008eV) + -0.2917151E+00 ( -7.938eV) + -0.3200788E+00 ( -8.710eV) + -0.4097426E+00 ( -11.150eV) + + Total PSPW energy : -0.2088810883E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01472 -0.01018 -0.00373 ) + 2 Si ( -0.01472 0.01018 0.00373 ) + 3 Si ( 0.01571 -0.01039 0.00292 ) + 4 Si ( -0.01571 0.01039 -0.00292 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00550 -0.02685 -0.01141 ) + 7 Mg ( 0.00550 0.02685 0.01141 ) + 8 O ( 0.00770 0.00429 -0.00989 ) + 9 O ( -0.00770 -0.00429 0.00989 ) + 10 O ( -0.01595 -0.01308 0.02192 ) + 11 O ( 0.01595 0.01308 -0.02192 ) + 12 O ( 0.00017 0.00408 0.02232 ) + 13 O ( -0.00017 -0.00408 -0.02232 ) + 14 O ( -0.00225 0.00777 -0.03557 ) + 15 O ( 0.00225 -0.00777 0.03557 ) + 16 O ( -0.00592 0.00233 0.01171 ) + 17 O ( 0.00592 -0.00233 -0.01171 ) + 18 O ( 0.02709 -0.02239 -0.03190 ) + 19 O ( -0.02709 0.02239 0.03190 ) + 20 H ( -0.00285 -0.00951 -0.01494 ) + 21 H ( 0.00285 0.00951 0.01494 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.120480E+00 + |F|/nion = 0.573715E-02 + max|Fatom|= 0.474644E-01 ( 2.441eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05388 0.05354 -0.02188 ) + ( 0.08239 0.01406 -0.02955 ) + ( -0.00699 -0.02058 0.09688 ) + =================================================== + |S| = 0.15481E+00 + pressure = 0.549E-01 au + = 0.162E+02 Mbar + = 0.162E+04 GPa + = 0.160E+08 atm + + + dE/da = 0.05061 + dE/db = 0.01363 + dE/dc = 0.09892 + dE/dalpha = 0.29879 + dE/dbeta = 0.09329 + dE/dgamma = -0.55384 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224394E+00 + main loop : 0.565601E+01 + epilogue : 0.371680E-01 + total : 0.591758E+01 + cputime/step: 0.141400E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.347311E-01 0.868279E-02 + dot products : 0.365417E+00 0.913541E-01 + geodesic : 0.855021E-01 0.213755E-01 + ffm_dgemm : 0.142360E-01 0.355899E-02 + fmf_dgemm : 0.435827E-01 0.108957E-01 + m_diagonalize : 0.240803E-02 0.602007E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141072E-01 0.352681E-02 + local pseudopotentials : 0.446630E-02 0.111657E-02 + non-local pseudopotentials : 0.573109E+00 0.143277E+00 + hartree potentials : 0.718594E-03 0.179648E-03 + ion-ion interaction : 0.124204E+01 0.310510E+00 + structure factors : 0.325217E-01 0.813043E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.461376E-01 0.115344E-01 + queue fft : 0.190914E+00 0.477286E-01 + queue fft (serial) : 0.100369E+00 0.250923E-01 + queue fft (message passing): 0.738225E-01 0.184556E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 78 -208.88108825 -8.8D-04 0.35328 0.14011 0.00076 0.00268 6304.1 + ok + + Forcing step in negative mode 1 eval=-1.7D+01 grad= 9.5D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.94 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967050131194 48.00000000000000 3.2949868806042559E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.179 0.862 > + a2=< -0.082 10.959 0.041 > + a3=< -1.299 0.006 9.957 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.617 b= 10.959 c= 10.042 + alpha= 89.696 beta= 89.946 gamma= 91.946 + omega= 727.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62470295 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088650082E+03 -0.73303E-03 0.14425E+00 + 20 -0.2088663789E+03 -0.12754E-04 0.42756E-04 + 30 -0.2088664051E+03 -0.27461E-06 0.76819E-06 + 40 -0.2088664056E+03 -0.47427E-08 0.12709E-07 + 50 -0.2088664056E+03 -0.91963E-09 0.10971E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088664056E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2260055703E+02 ( 0.47084E+00/electron) + hartree energy : 0.4565775794E+02 ( 0.95120E+00/electron) + exc-corr energy : -0.5258148219E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2012242857E+03 ( -0.95821E+01/ion) + + kinetic (planewave) : 0.1482309959E+03 ( 0.30881E+01/electron) + V_local (planewave) : -0.1448084983E+03 ( -0.30168E+01/electron) + V_nl (planewave) : -0.4140893260E+01 ( -0.86269E-01/electron) + V_Coul (planewave) : 0.9131551588E+02 ( 0.19024E+01/electron) + V_xc. (planewave) : -0.6799656319E+02 ( -0.14166E+01/electron) + Virial Coefficient : -0.8475315038E+00 + + orbital energies: + 0.6167086E+00 ( 16.782eV) + 0.6034551E+00 ( 16.421eV) + 0.5820842E+00 ( 15.839eV) + 0.5758809E+00 ( 15.671eV) + 0.5549622E+00 ( 15.101eV) + 0.5365377E+00 ( 14.600eV) + 0.5203810E+00 ( 14.160eV) + 0.5170700E+00 ( 14.070eV) + 0.4944580E+00 ( 13.455eV) + 0.4878799E+00 ( 13.276eV) + 0.4684084E+00 ( 12.746eV) + 0.4683783E+00 ( 12.745eV) + 0.4582529E+00 ( 12.470eV) + 0.4287337E+00 ( 11.667eV) + 0.4263843E+00 ( 11.603eV) + 0.4134515E+00 ( 11.251eV) + 0.4127372E+00 ( 11.231eV) + 0.3965992E+00 ( 10.792eV) + 0.3845551E+00 ( 10.464eV) + 0.3606635E+00 ( 9.814eV) + 0.3494238E+00 ( 9.508eV) + 0.3350651E+00 ( 9.118eV) + 0.3267743E+00 ( 8.892eV) + 0.3122886E+00 ( 8.498eV) + 0.3042854E+00 ( 8.280eV) + 0.2915266E+00 ( 7.933eV) + 0.2882659E+00 ( 7.844eV) + 0.2799856E+00 ( 7.619eV) + 0.2543612E+00 ( 6.922eV) + 0.2237753E+00 ( 6.089eV) + 0.2004935E+00 ( 5.456eV) + 0.1957504E+00 ( 5.327eV) + 0.1956463E+00 ( 5.324eV) + 0.1697870E+00 ( 4.620eV) + 0.1673324E+00 ( 4.553eV) + 0.1270945E+00 ( 3.458eV) + -0.6420160E-01 ( -1.747eV) + -0.8215049E-01 ( -2.235eV) + -0.1224055E+00 ( -3.331eV) + -0.1501424E+00 ( -4.086eV) + -0.1589896E+00 ( -4.326eV) + -0.1748157E+00 ( -4.757eV) + -0.1830082E+00 ( -4.980eV) + -0.2381760E+00 ( -6.481eV) + -0.2528684E+00 ( -6.881eV) + -0.2878510E+00 ( -7.833eV) + -0.3083034E+00 ( -8.389eV) + -0.4062469E+00 ( -11.055eV) + + Total PSPW energy : -0.2088664056E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308095E+01 + main loop : 0.161566E+02 + epilogue : 0.376301E-01 + total : 0.192752E+02 + cputime/step: 0.158398E+00 ( 102 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.124180E+00 0.121745E-02 + dot products : 0.332198E+01 0.325685E-01 + geodesic : 0.317376E+01 0.311153E-01 + ffm_dgemm : 0.536463E+00 0.525944E-02 + fmf_dgemm : 0.224028E+01 0.219636E-01 + m_diagonalize : 0.507102E-01 0.497159E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.361248E+00 0.354164E-02 + local pseudopotentials : 0.600815E-03 0.589034E-05 + non-local pseudopotentials : 0.411952E+01 0.403875E-01 + hartree potentials : 0.159950E-01 0.156814E-03 + ion-ion interaction : 0.148218E+01 0.145312E-01 + structure factors : 0.123883E+00 0.121454E-02 + phase factors : 0.731945E-04 0.717593E-06 + masking and packing : 0.446770E+00 0.438010E-02 + queue fft : 0.465619E+01 0.456490E-01 + queue fft (serial) : 0.253101E+01 0.248138E-01 + queue fft (message passing): 0.173496E+01 0.170094E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:39 2011 <<< + Line search: + step= 0.94 grad=-3.5D-02 hess= 5.4D-02 energy= -208.866406 mode=bracket + new step= 0.32 predicted energy= -208.886782 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.164 0.845 > + a2=< -0.077 10.964 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.964 c= 10.048 + alpha= 89.753 beta= 90.124 gamma= 91.790 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62481755 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088656798E+03 -0.33211E-03 0.62394E-01 + 20 -0.2088663116E+03 -0.58153E-05 0.20438E-04 + 30 -0.2088663239E+03 -0.13298E-06 0.36857E-06 + 40 -0.2088663241E+03 -0.24207E-08 0.60798E-08 + 50 -0.2088663241E+03 -0.77705E-09 0.38007E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088663241E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2253481053E+02 ( 0.46948E+00/electron) + hartree energy : 0.4598229902E+02 ( 0.95796E+00/electron) + exc-corr energy : -0.5256313863E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008306909E+03 ( -0.95634E+01/ion) + + kinetic (planewave) : 0.1481689201E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454444485E+03 ( -0.30301E+01/electron) + V_nl (planewave) : -0.4179265170E+01 ( -0.87068E-01/electron) + V_Coul (planewave) : 0.9196459804E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6797499390E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8479113534E+00 + + orbital energies: + 0.6205123E+00 ( 16.885eV) + 0.6071453E+00 ( 16.521eV) + 0.5823970E+00 ( 15.848eV) + 0.5787683E+00 ( 15.749eV) + 0.5546260E+00 ( 15.092eV) + 0.5331160E+00 ( 14.507eV) + 0.5232530E+00 ( 14.239eV) + 0.5177323E+00 ( 14.088eV) + 0.5008217E+00 ( 13.628eV) + 0.4904845E+00 ( 13.347eV) + 0.4735640E+00 ( 12.886eV) + 0.4669645E+00 ( 12.707eV) + 0.4564841E+00 ( 12.422eV) + 0.4260470E+00 ( 11.593eV) + 0.4257356E+00 ( 11.585eV) + 0.4141334E+00 ( 11.269eV) + 0.4117880E+00 ( 11.205eV) + 0.3942341E+00 ( 10.728eV) + 0.3851859E+00 ( 10.482eV) + 0.3643526E+00 ( 9.915eV) + 0.3464293E+00 ( 9.427eV) + 0.3307844E+00 ( 9.001eV) + 0.3212974E+00 ( 8.743eV) + 0.3087476E+00 ( 8.402eV) + 0.3063260E+00 ( 8.336eV) + 0.2968938E+00 ( 8.079eV) + 0.2854729E+00 ( 7.768eV) + 0.2708103E+00 ( 7.369eV) + 0.2533543E+00 ( 6.894eV) + 0.2193481E+00 ( 5.969eV) + 0.2022234E+00 ( 5.503eV) + 0.1950140E+00 ( 5.307eV) + 0.1912661E+00 ( 5.205eV) + 0.1675913E+00 ( 4.560eV) + 0.1637860E+00 ( 4.457eV) + 0.1168627E+00 ( 3.180eV) + -0.5552960E-01 ( -1.511eV) + -0.8086366E-01 ( -2.200eV) + -0.1194355E+00 ( -3.250eV) + -0.1492554E+00 ( -4.061eV) + -0.1656243E+00 ( -4.507eV) + -0.1736788E+00 ( -4.726eV) + -0.1846410E+00 ( -5.024eV) + -0.2354717E+00 ( -6.408eV) + -0.2558529E+00 ( -6.962eV) + -0.2903182E+00 ( -7.900eV) + -0.3166866E+00 ( -8.618eV) + -0.4087903E+00 ( -11.124eV) + + Total PSPW energy : -0.2088663241E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306261E+01 + main loop : 0.159793E+02 + epilogue : 0.379410E-01 + total : 0.190798E+02 + cputime/step: 0.159793E+00 ( 100 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.121920E+00 0.121920E-02 + dot products : 0.335337E+01 0.335337E-01 + geodesic : 0.290159E+01 0.290159E-01 + ffm_dgemm : 0.529456E+00 0.529456E-02 + fmf_dgemm : 0.213079E+01 0.213079E-01 + m_diagonalize : 0.503631E-01 0.503631E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.353456E+00 0.353456E-02 + local pseudopotentials : 0.606060E-03 0.606060E-05 + non-local pseudopotentials : 0.425562E+01 0.425562E-01 + hartree potentials : 0.156374E-01 0.156374E-03 + ion-ion interaction : 0.147752E+01 0.147752E-01 + structure factors : 0.128037E+00 0.128037E-02 + phase factors : 0.638962E-04 0.638962E-06 + masking and packing : 0.449340E+00 0.449340E-02 + queue fft : 0.459269E+01 0.459269E-01 + queue fft (serial) : 0.247271E+01 0.247271E-01 + queue fft (message passing): 0.172314E+01 0.172314E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.195 gamma= 91.728 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486654 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088780147E+03 -0.55450E-04 0.96778E-02 + 20 -0.2088781177E+03 -0.10044E-05 0.33525E-05 + 30 -0.2088781199E+03 -0.23452E-07 0.63199E-07 + 40 -0.2088781199E+03 -0.97370E-09 0.89402E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088781199E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2251305602E+02 ( 0.46902E+00/electron) + hartree energy : 0.4613527619E+02 ( 0.96115E+00/electron) + exc-corr energy : -0.5255813763E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006671867E+03 ( -0.95556E+01/ion) + + kinetic (planewave) : 0.1481806606E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1457591177E+03 ( -0.30366E+01/electron) + V_nl (planewave) : -0.4209614682E+01 ( -0.87700E-01/electron) + V_Coul (planewave) : 0.9227055239E+02 ( 0.19223E+01/electron) + V_xc. (planewave) : -0.6796942455E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480702142E+00 + + orbital energies: + 0.6226797E+00 ( 16.944eV) + 0.6071913E+00 ( 16.523eV) + 0.5822290E+00 ( 15.843eV) + 0.5797361E+00 ( 15.776eV) + 0.5547179E+00 ( 15.095eV) + 0.5312181E+00 ( 14.455eV) + 0.5243286E+00 ( 14.268eV) + 0.5183753E+00 ( 14.106eV) + 0.5036838E+00 ( 13.706eV) + 0.4923981E+00 ( 13.399eV) + 0.4746767E+00 ( 12.917eV) + 0.4667244E+00 ( 12.700eV) + 0.4557541E+00 ( 12.402eV) + 0.4258612E+00 ( 11.588eV) + 0.4255956E+00 ( 11.581eV) + 0.4134248E+00 ( 11.250eV) + 0.4115180E+00 ( 11.198eV) + 0.3933002E+00 ( 10.702eV) + 0.3855426E+00 ( 10.491eV) + 0.3654812E+00 ( 9.945eV) + 0.3459767E+00 ( 9.415eV) + 0.3308411E+00 ( 9.003eV) + 0.3178248E+00 ( 8.649eV) + 0.3070016E+00 ( 8.354eV) + 0.3067198E+00 ( 8.346eV) + 0.2989991E+00 ( 8.136eV) + 0.2840176E+00 ( 7.729eV) + 0.2675540E+00 ( 7.281eV) + 0.2532214E+00 ( 6.891eV) + 0.2174683E+00 ( 5.918eV) + 0.2042606E+00 ( 5.558eV) + 0.1926010E+00 ( 5.241eV) + 0.1895476E+00 ( 5.158eV) + 0.1674470E+00 ( 4.557eV) + 0.1621921E+00 ( 4.414eV) + 0.1134420E+00 ( 3.087eV) + -0.5225028E-01 ( -1.422eV) + -0.8056558E-01 ( -2.192eV) + -0.1187607E+00 ( -3.232eV) + -0.1481998E+00 ( -4.033eV) + -0.1678097E+00 ( -4.566eV) + -0.1728159E+00 ( -4.703eV) + -0.1845786E+00 ( -5.023eV) + -0.2348284E+00 ( -6.390eV) + -0.2570717E+00 ( -6.995eV) + -0.2913362E+00 ( -7.928eV) + -0.3192916E+00 ( -8.688eV) + -0.4095150E+00 ( -11.144eV) + + Total PSPW energy : -0.2088781199E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304769E+01 + main loop : 0.130715E+02 + epilogue : 0.364969E-01 + total : 0.161557E+02 + cputime/step: 0.155613E+00 ( 84 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.102216E+00 0.121685E-02 + dot products : 0.259533E+01 0.308968E-01 + geodesic : 0.251109E+01 0.298939E-01 + ffm_dgemm : 0.463512E+00 0.551801E-02 + fmf_dgemm : 0.190473E+01 0.226754E-01 + m_diagonalize : 0.435009E-01 0.517868E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296550E+00 0.353035E-02 + local pseudopotentials : 0.601053E-03 0.715540E-05 + non-local pseudopotentials : 0.331708E+01 0.394891E-01 + hartree potentials : 0.127842E-01 0.152193E-03 + ion-ion interaction : 0.118030E+01 0.140512E-01 + structure factors : 0.100428E+00 0.119557E-02 + phase factors : 0.751019E-04 0.894070E-06 + masking and packing : 0.370801E+00 0.441430E-02 + queue fft : 0.378761E+01 0.450906E-01 + queue fft (serial) : 0.208002E+01 0.247621E-01 + queue fft (message passing): 0.139026E+01 0.165507E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995550507964 48.00000000000000 4.4494920359738899E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.154 0.834 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.968 c= 10.052 + alpha= 89.791 beta= 90.242 gamma= 91.687 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490031 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088738528E+03 -0.25774E-04 0.43014E-02 + 20 -0.2088739016E+03 -0.49610E-06 0.15771E-05 + 30 -0.2088739027E+03 -0.11831E-07 0.29502E-07 + 40 -0.2088739027E+03 -0.67095E-09 0.40696E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088739027E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2250427476E+02 ( 0.46884E+00/electron) + hartree energy : 0.4623058936E+02 ( 0.96314E+00/electron) + exc-corr energy : -0.5255201747E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2005575801E+03 ( -0.95504E+01/ion) + + kinetic (planewave) : 0.1481610384E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1459397312E+03 ( -0.30404E+01/electron) + V_nl (planewave) : -0.4216201712E+01 ( -0.87838E-01/electron) + V_Coul (planewave) : 0.9246117872E+02 ( 0.19263E+01/electron) + V_xc. (planewave) : -0.6796200950E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8481093613E+00 + + orbital energies: + 0.6243151E+00 ( 16.989eV) + 0.6073372E+00 ( 16.527eV) + 0.5820548E+00 ( 15.839eV) + 0.5803366E+00 ( 15.792eV) + 0.5549476E+00 ( 15.101eV) + 0.5305106E+00 ( 14.436eV) + 0.5253690E+00 ( 14.296eV) + 0.5191055E+00 ( 14.126eV) + 0.5056119E+00 ( 13.759eV) + 0.4939753E+00 ( 13.442eV) + 0.4753466E+00 ( 12.935eV) + 0.4670321E+00 ( 12.709eV) + 0.4551499E+00 ( 12.385eV) + 0.4259470E+00 ( 11.591eV) + 0.4257085E+00 ( 11.584eV) + 0.4126217E+00 ( 11.228eV) + 0.4115124E+00 ( 11.198eV) + 0.3925442E+00 ( 10.682eV) + 0.3858625E+00 ( 10.500eV) + 0.3660282E+00 ( 9.960eV) + 0.3457216E+00 ( 9.408eV) + 0.3309556E+00 ( 9.006eV) + 0.3157812E+00 ( 8.593eV) + 0.3070163E+00 ( 8.354eV) + 0.3058661E+00 ( 8.323eV) + 0.3005221E+00 ( 8.178eV) + 0.2829811E+00 ( 7.700eV) + 0.2656893E+00 ( 7.230eV) + 0.2530539E+00 ( 6.886eV) + 0.2163457E+00 ( 5.887eV) + 0.2055480E+00 ( 5.593eV) + 0.1908864E+00 ( 5.194eV) + 0.1884317E+00 ( 5.128eV) + 0.1673314E+00 ( 4.553eV) + 0.1613350E+00 ( 4.390eV) + 0.1115230E+00 ( 3.035eV) + -0.5025924E-01 ( -1.368eV) + -0.8052449E-01 ( -2.191eV) + -0.1185046E+00 ( -3.225eV) + -0.1474188E+00 ( -4.012eV) + -0.1691220E+00 ( -4.602eV) + -0.1721827E+00 ( -4.685eV) + -0.1845255E+00 ( -5.021eV) + -0.2345871E+00 ( -6.383eV) + -0.2580742E+00 ( -7.023eV) + -0.2921273E+00 ( -7.949eV) + -0.3208449E+00 ( -8.731eV) + -0.4099969E+00 ( -11.157eV) + + Total PSPW energy : -0.2088739027E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307699E+01 + main loop : 0.139136E+02 + epilogue : 0.372820E-01 + total : 0.170278E+02 + cputime/step: 0.159926E+00 ( 87 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.106980E+00 0.122965E-02 + dot products : 0.288283E+01 0.331359E-01 + geodesic : 0.247890E+01 0.284931E-01 + ffm_dgemm : 0.460221E+00 0.528990E-02 + fmf_dgemm : 0.196179E+01 0.225493E-01 + m_diagonalize : 0.434616E-01 0.499558E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.308178E+00 0.354227E-02 + local pseudopotentials : 0.566006E-03 0.650581E-05 + non-local pseudopotentials : 0.379066E+01 0.435709E-01 + hartree potentials : 0.141985E-01 0.163202E-03 + ion-ion interaction : 0.118522E+01 0.136232E-01 + structure factors : 0.108951E+00 0.125231E-02 + phase factors : 0.617504E-04 0.709775E-06 + masking and packing : 0.389446E+00 0.447639E-02 + queue fft : 0.405414E+01 0.465993E-01 + queue fft (serial) : 0.217838E+01 0.250389E-01 + queue fft (message passing): 0.152811E+01 0.175644E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987848406985 48.00000000000000 1.2151593015374829E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.195 gamma= 91.728 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486654 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088782219E+03 -0.22687E-04 0.38072E-02 + 20 -0.2088782648E+03 -0.43180E-06 0.13325E-05 + 30 -0.2088782657E+03 -0.97550E-08 0.24465E-07 + 40 -0.2088782658E+03 -0.94589E-09 0.29346E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088782658E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2251353907E+02 ( 0.46903E+00/electron) + hartree energy : 0.4613511651E+02 ( 0.96115E+00/electron) + exc-corr energy : -0.5255788706E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2006679166E+03 ( -0.95556E+01/ion) + + kinetic (planewave) : 0.1481797291E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1457575921E+03 ( -0.30366E+01/electron) + V_nl (planewave) : -0.4209715632E+01 ( -0.87702E-01/electron) + V_Coul (planewave) : 0.9227023302E+02 ( 0.19223E+01/electron) + V_xc. (planewave) : -0.6796911530E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480659992E+00 + + orbital energies: + 0.6225439E+00 ( 16.940eV) + 0.6072907E+00 ( 16.525eV) + 0.5822150E+00 ( 15.843eV) + 0.5796708E+00 ( 15.774eV) + 0.5546787E+00 ( 15.094eV) + 0.5311314E+00 ( 14.453eV) + 0.5244640E+00 ( 14.272eV) + 0.5184530E+00 ( 14.108eV) + 0.5035755E+00 ( 13.703eV) + 0.4924047E+00 ( 13.399eV) + 0.4746361E+00 ( 12.916eV) + 0.4667116E+00 ( 12.700eV) + 0.4557208E+00 ( 12.401eV) + 0.4258564E+00 ( 11.588eV) + 0.4256548E+00 ( 11.583eV) + 0.4134144E+00 ( 11.250eV) + 0.4116741E+00 ( 11.202eV) + 0.3933358E+00 ( 10.703eV) + 0.3855107E+00 ( 10.490eV) + 0.3654398E+00 ( 9.944eV) + 0.3460135E+00 ( 9.416eV) + 0.3307897E+00 ( 9.001eV) + 0.3178518E+00 ( 8.649eV) + 0.3069664E+00 ( 8.353eV) + 0.3066247E+00 ( 8.344eV) + 0.2990102E+00 ( 8.137eV) + 0.2841687E+00 ( 7.733eV) + 0.2675200E+00 ( 7.280eV) + 0.2532133E+00 ( 6.890eV) + 0.2175291E+00 ( 5.919eV) + 0.2041995E+00 ( 5.557eV) + 0.1926721E+00 ( 5.243eV) + 0.1896867E+00 ( 5.162eV) + 0.1673999E+00 ( 4.555eV) + 0.1622164E+00 ( 4.414eV) + 0.1134533E+00 ( 3.087eV) + -0.5236711E-01 ( -1.425eV) + -0.8035716E-01 ( -2.187eV) + -0.1187053E+00 ( -3.230eV) + -0.1483251E+00 ( -4.036eV) + -0.1678392E+00 ( -4.567eV) + -0.1728801E+00 ( -4.704eV) + -0.1845078E+00 ( -5.021eV) + -0.2349128E+00 ( -6.392eV) + -0.2570375E+00 ( -6.994eV) + -0.2912026E+00 ( -7.924eV) + -0.3193003E+00 ( -8.689eV) + -0.4094931E+00 ( -11.143eV) + + Total PSPW energy : -0.2088782658E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307245E+01 + main loop : 0.132924E+02 + epilogue : 0.381989E-01 + total : 0.164031E+02 + cputime/step: 0.160150E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103313E+00 0.124473E-02 + dot products : 0.273596E+01 0.329633E-01 + geodesic : 0.237188E+01 0.285769E-01 + ffm_dgemm : 0.445212E+00 0.536400E-02 + fmf_dgemm : 0.186037E+01 0.224142E-01 + m_diagonalize : 0.420210E-01 0.506278E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.294238E+00 0.354504E-02 + local pseudopotentials : 0.585794E-03 0.705776E-05 + non-local pseudopotentials : 0.358693E+01 0.432160E-01 + hartree potentials : 0.129583E-01 0.156124E-03 + ion-ion interaction : 0.118519E+01 0.142794E-01 + structure factors : 0.105254E+00 0.126812E-02 + phase factors : 0.698566E-04 0.841646E-06 + masking and packing : 0.373802E+00 0.450364E-02 + queue fft : 0.383999E+01 0.462649E-01 + queue fft (serial) : 0.206955E+01 0.249344E-01 + queue fft (message passing): 0.144322E+01 0.173882E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.158 0.838 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.195 gamma= 91.728 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486654 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088785198E+03 -0.16276E-05 0.29340E-03 + 20 -0.2088785229E+03 -0.25014E-07 0.10003E-06 + 30 -0.2088785230E+03 -0.88735E-09 0.94443E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088785230E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2251446994E+02 ( 0.46905E+00/electron) + hartree energy : 0.4613501625E+02 ( 0.96115E+00/electron) + exc-corr energy : -0.5255740713E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2006690942E+03 ( -0.95557E+01/ion) + + kinetic (planewave) : 0.1481780029E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1457551364E+03 ( -0.30366E+01/electron) + V_nl (planewave) : -0.4209904413E+01 ( -0.87706E-01/electron) + V_Coul (planewave) : 0.9227003250E+02 ( 0.19223E+01/electron) + V_xc. (planewave) : -0.6796852465E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480579472E+00 + + orbital energies: + 0.6222745E+00 ( 16.933eV) + 0.6074876E+00 ( 16.531eV) + 0.5821896E+00 ( 15.842eV) + 0.5795390E+00 ( 15.770eV) + 0.5546028E+00 ( 15.092eV) + 0.5309583E+00 ( 14.448eV) + 0.5247436E+00 ( 14.279eV) + 0.5185961E+00 ( 14.112eV) + 0.5033588E+00 ( 13.697eV) + 0.4924199E+00 ( 13.400eV) + 0.4745528E+00 ( 12.913eV) + 0.4666879E+00 ( 12.699eV) + 0.4556500E+00 ( 12.399eV) + 0.4258443E+00 ( 11.588eV) + 0.4257742E+00 ( 11.586eV) + 0.4133950E+00 ( 11.249eV) + 0.4119891E+00 ( 11.211eV) + 0.3934050E+00 ( 10.705eV) + 0.3854436E+00 ( 10.489eV) + 0.3653531E+00 ( 9.942eV) + 0.3460873E+00 ( 9.418eV) + 0.3306875E+00 ( 8.999eV) + 0.3179121E+00 ( 8.651eV) + 0.3069020E+00 ( 8.351eV) + 0.3064285E+00 ( 8.338eV) + 0.2990302E+00 ( 8.137eV) + 0.2844656E+00 ( 7.741eV) + 0.2674523E+00 ( 7.278eV) + 0.2531968E+00 ( 6.890eV) + 0.2176523E+00 ( 5.923eV) + 0.2040766E+00 ( 5.553eV) + 0.1928133E+00 ( 5.247eV) + 0.1899744E+00 ( 5.170eV) + 0.1673056E+00 ( 4.553eV) + 0.1622599E+00 ( 4.415eV) + 0.1134765E+00 ( 3.088eV) + -0.5260002E-01 ( -1.431eV) + -0.7994172E-01 ( -2.175eV) + -0.1185984E+00 ( -3.227eV) + -0.1485768E+00 ( -4.043eV) + -0.1678978E+00 ( -4.569eV) + -0.1730103E+00 ( -4.708eV) + -0.1843665E+00 ( -5.017eV) + -0.2350832E+00 ( -6.397eV) + -0.2569691E+00 ( -6.993eV) + -0.2909376E+00 ( -7.917eV) + -0.3193193E+00 ( -8.689eV) + -0.4094503E+00 ( -11.142eV) + + Total PSPW energy : -0.2088785230E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225337E+00 + main loop : 0.105578E+02 + epilogue : 0.369980E-01 + total : 0.108201E+02 + cputime/step: 0.162427E+00 ( 65 evalulations, 29 linesearches) + + +Time spent doing total step + FFTs : 0.809679E-01 0.124566E-02 + dot products : 0.216472E+01 0.333033E-01 + geodesic : 0.191011E+01 0.293863E-01 + ffm_dgemm : 0.361922E+00 0.556803E-02 + fmf_dgemm : 0.151299E+01 0.232768E-01 + m_diagonalize : 0.336993E-01 0.518450E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.230386E+00 0.354440E-02 + local pseudopotentials : 0.575066E-03 0.884716E-05 + non-local pseudopotentials : 0.282747E+01 0.434996E-01 + hartree potentials : 0.105855E-01 0.162855E-03 + ion-ion interaction : 0.889077E+00 0.136781E-01 + structure factors : 0.816779E-01 0.125658E-02 + phase factors : 0.712872E-04 0.109673E-05 + masking and packing : 0.293991E+00 0.452294E-02 + queue fft : 0.303313E+01 0.466635E-01 + queue fft (serial) : 0.162329E+01 0.249737E-01 + queue fft (message passing): 0.114871E+01 0.176724E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:58 2011 <<< +warning: line search wanted E= -208.886782 found E= -208.866324 Giving up search, set alpha= 0.04 + + -------- + Step 79 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.05112749 5.30371763 3.25960904 + 2 Si 14.0000 4.13666905 5.50288880 7.57991252 + 3 Si 14.0000 1.06920737 9.76752404 4.40524492 + 4 Si 14.0000 4.11858917 1.03908240 6.43427664 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84472535 7.75425755 9.00751637 + 7 Mg 12.0000 4.34307119 3.05234889 1.83200518 + 8 O 8.0000 0.95409227 8.22853792 1.88226432 + 9 O 8.0000 4.23370427 2.57806851 8.95725724 + 10 O 8.0000 3.60653752 6.72219680 4.32829527 + 11 O 8.0000 1.58125903 4.08440964 6.51122629 + 12 O 8.0000 1.60567467 4.44099204 0.38666095 + 13 O 8.0000 3.58212187 6.36561440 10.45286060 + 14 O 8.0000 1.68351277 1.37901382 2.77238591 + 15 O 8.0000 3.50428377 9.42759262 8.06713564 + 16 O 8.0000 4.48216424 10.40887795 3.90965295 + 17 O 8.0000 0.70563230 0.39772848 6.92986861 + 18 O 8.0000 -0.05138538 7.33035709 5.88549143 + 19 O 8.0000 5.23918192 3.47624935 4.95403013 + 20 H 1.0000 4.70801202 7.69349811 3.21317074 + 21 H 1.0000 0.47978452 3.11310832 7.62635082 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.570 -0.157 0.837 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.625 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.207 gamma= 91.718 + omega= 729.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.157 0.837 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.207 gamma= 91.718 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487490 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088799447E+03 -0.33738E-05 0.50588E-03 + 20 -0.2088799511E+03 -0.55292E-07 0.17404E-06 + 30 -0.2088799512E+03 -0.10791E-08 0.15005E-08 + 40 -0.2088799512E+03 -0.63334E-09 0.24335E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088799512E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2250986186E+02 ( 0.46896E+00/electron) + hartree energy : 0.4616116344E+02 ( 0.96169E+00/electron) + exc-corr energy : -0.5255719056E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2006398064E+03 ( -0.95543E+01/ion) + + kinetic (planewave) : 0.1481830753E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1458116147E+03 ( -0.30377E+01/electron) + V_nl (planewave) : -0.4215578362E+01 ( -0.87825E-01/electron) + V_Coul (planewave) : 0.9232232689E+02 ( 0.19234E+01/electron) + V_xc. (planewave) : -0.6796834735E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8480942455E+00 + + orbital energies: + 0.6231529E+00 ( 16.957eV) + 0.6072416E+00 ( 16.524eV) + 0.5820646E+00 ( 15.839eV) + 0.5798148E+00 ( 15.778eV) + 0.5548670E+00 ( 15.099eV) + 0.5310453E+00 ( 14.451eV) + 0.5244868E+00 ( 14.272eV) + 0.5185690E+00 ( 14.111eV) + 0.5042008E+00 ( 13.720eV) + 0.4927624E+00 ( 13.409eV) + 0.4748428E+00 ( 12.921eV) + 0.4668325E+00 ( 12.703eV) + 0.4555865E+00 ( 12.397eV) + 0.4258640E+00 ( 11.588eV) + 0.4256478E+00 ( 11.583eV) + 0.4133156E+00 ( 11.247eV) + 0.4114069E+00 ( 11.195eV) + 0.3930219E+00 ( 10.695eV) + 0.3856191E+00 ( 10.493eV) + 0.3656299E+00 ( 9.949eV) + 0.3457531E+00 ( 9.408eV) + 0.3309011E+00 ( 9.004eV) + 0.3172337E+00 ( 8.632eV) + 0.3069145E+00 ( 8.352eV) + 0.3065556E+00 ( 8.342eV) + 0.2993888E+00 ( 8.147eV) + 0.2837949E+00 ( 7.723eV) + 0.2668894E+00 ( 7.262eV) + 0.2531833E+00 ( 6.890eV) + 0.2171299E+00 ( 5.908eV) + 0.2046131E+00 ( 5.568eV) + 0.1922170E+00 ( 5.231eV) + 0.1892418E+00 ( 5.150eV) + 0.1674238E+00 ( 4.556eV) + 0.1619302E+00 ( 4.406eV) + 0.1129465E+00 ( 3.073eV) + -0.5171566E-01 ( -1.407eV) + -0.8053110E-01 ( -2.191eV) + -0.1186615E+00 ( -3.229eV) + -0.1479742E+00 ( -4.027eV) + -0.1681307E+00 ( -4.575eV) + -0.1726394E+00 ( -4.698eV) + -0.1845710E+00 ( -5.022eV) + -0.2347403E+00 ( -6.388eV) + -0.2573239E+00 ( -7.002eV) + -0.2915556E+00 ( -7.934eV) + -0.3196807E+00 ( -8.699eV) + -0.4096341E+00 ( -11.147eV) + + Total PSPW energy : -0.2088799512E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.01440 -0.00988 -0.00313 ) + 2 Si ( -0.01440 0.00988 0.00313 ) + 3 Si ( 0.01571 -0.01069 0.00280 ) + 4 Si ( -0.01571 0.01069 -0.00280 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00625 -0.02604 -0.01078 ) + 7 Mg ( 0.00625 0.02604 0.01078 ) + 8 O ( 0.00627 0.00297 -0.01003 ) + 9 O ( -0.00627 -0.00297 0.01003 ) + 10 O ( -0.01801 -0.01412 0.01954 ) + 11 O ( 0.01801 0.01412 -0.01954 ) + 12 O ( 0.00179 0.00411 0.02181 ) + 13 O ( -0.00179 -0.00411 -0.02181 ) + 14 O ( 0.00100 0.00959 -0.03240 ) + 15 O ( -0.00100 -0.00959 0.03240 ) + 16 O ( -0.00378 0.00381 0.01328 ) + 17 O ( 0.00378 -0.00381 -0.01328 ) + 18 O ( 0.02996 -0.02085 -0.03145 ) + 19 O ( -0.02996 0.02085 0.03145 ) + 20 H ( -0.00305 -0.00950 -0.01463 ) + 21 H ( 0.00305 0.00950 0.01463 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.118747E+00 + |F|/nion = 0.565463E-02 + max|Fatom|= 0.481829E-01 ( 2.478eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05451 0.05379 -0.02157 ) + ( 0.08285 0.01435 -0.02931 ) + ( -0.00652 -0.02032 0.09647 ) + =================================================== + |S| = 0.15499E+00 + pressure = 0.551E-01 au + = 0.162E+02 Mbar + = 0.162E+04 GPa + = 0.160E+08 atm + + + dE/da = 0.05128 + dE/db = 0.01392 + dE/dc = 0.09847 + dE/dalpha = 0.29637 + dE/dbeta = 0.09082 + dE/dgamma = -0.55696 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306107E+01 + main loop : 0.157842E+02 + epilogue : 0.366662E-01 + total : 0.188819E+02 + cputime/step: 0.222312E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.113903E+00 0.160427E-02 + dot products : 0.243312E+01 0.342692E-01 + geodesic : 0.191530E+01 0.269761E-01 + ffm_dgemm : 0.376587E+00 0.530404E-02 + fmf_dgemm : 0.150779E+01 0.212365E-01 + m_diagonalize : 0.361538E-01 0.509208E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251914E+00 0.354808E-02 + local pseudopotentials : 0.434685E-02 0.612232E-04 + non-local pseudopotentials : 0.322331E+01 0.453987E-01 + hartree potentials : 0.108569E-01 0.152914E-03 + ion-ion interaction : 0.213715E+01 0.301007E-01 + structure factors : 0.110709E+00 0.155929E-02 + phase factors : 0.650883E-04 0.916736E-06 + masking and packing : 0.335719E+00 0.472844E-02 + queue fft : 0.323050E+01 0.455000E-01 + queue fft (serial) : 0.177538E+01 0.250053E-01 + queue fft (message passing): 0.118678E+01 0.167152E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 79 -208.87995125 1.1D-03 0.35254 0.13700 0.00040 0.00124 6421.8 + ok ok + + Forcing step in negative mode 1 eval=-1.7D+01 grad= 8.9D-02 step=-9.0D-03 + Restricting large step in mode 3 eval= 9.2D-01 step=-4.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.22 + Restricting overall step due to uphill motion. alpha= 0.11 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:55:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991733832479 48.00000000000000 8.2661675207873486E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.160 0.841 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.049 + alpha= 89.767 beta= 90.170 gamma= 91.757 + omega= 729.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62482571 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088843472E+03 -0.19756E-03 0.38250E-01 + 20 -0.2088847197E+03 -0.35224E-05 0.12001E-04 + 30 -0.2088847272E+03 -0.82534E-07 0.21627E-06 + 40 -0.2088847273E+03 -0.14084E-08 0.35877E-08 + 50 -0.2088847273E+03 -0.96391E-09 0.41033E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088847273E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2248844575E+02 ( 0.46851E+00/electron) + hartree energy : 0.4593261271E+02 ( 0.95693E+00/electron) + exc-corr energy : -0.5256326821E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008519406E+03 ( -0.95644E+01/ion) + + kinetic (planewave) : 0.1481866670E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454014127E+03 ( -0.30292E+01/electron) + V_nl (planewave) : -0.4187385567E+01 ( -0.87237E-01/electron) + V_Coul (planewave) : 0.9186522543E+02 ( 0.19139E+01/electron) + V_xc. (planewave) : -0.6797464847E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8482424485E+00 + + orbital energies: + 0.6181924E+00 ( 16.822eV) + 0.6054532E+00 ( 16.475eV) + 0.5816515E+00 ( 15.828eV) + 0.5768541E+00 ( 15.697eV) + 0.5539576E+00 ( 15.074eV) + 0.5328419E+00 ( 14.499eV) + 0.5215778E+00 ( 14.193eV) + 0.5163574E+00 ( 14.051eV) + 0.4975004E+00 ( 13.538eV) + 0.4884928E+00 ( 13.293eV) + 0.4717569E+00 ( 12.837eV) + 0.4658083E+00 ( 12.675eV) + 0.4567522E+00 ( 12.429eV) + 0.4258799E+00 ( 11.589eV) + 0.4256348E+00 ( 11.582eV) + 0.4134558E+00 ( 11.251eV) + 0.4113662E+00 ( 11.194eV) + 0.3945434E+00 ( 10.736eV) + 0.3844733E+00 ( 10.462eV) + 0.3634662E+00 ( 9.890eV) + 0.3463028E+00 ( 9.423eV) + 0.3305122E+00 ( 8.994eV) + 0.3222562E+00 ( 8.769eV) + 0.3091650E+00 ( 8.413eV) + 0.3058617E+00 ( 8.323eV) + 0.2942141E+00 ( 8.006eV) + 0.2859773E+00 ( 7.782eV) + 0.2729212E+00 ( 7.427eV) + 0.2534145E+00 ( 6.896eV) + 0.2203769E+00 ( 5.997eV) + 0.1999117E+00 ( 5.440eV) + 0.1961151E+00 ( 5.337eV) + 0.1921949E+00 ( 5.230eV) + 0.1669171E+00 ( 4.542eV) + 0.1636920E+00 ( 4.454eV) + 0.1184410E+00 ( 3.223eV) + -0.5855559E-01 ( -1.593eV) + -0.8170985E-01 ( -2.223eV) + -0.1209186E+00 ( -3.290eV) + -0.1501173E+00 ( -4.085eV) + -0.1640686E+00 ( -4.465eV) + -0.1747090E+00 ( -4.754eV) + -0.1852275E+00 ( -5.040eV) + -0.2360226E+00 ( -6.423eV) + -0.2551613E+00 ( -6.943eV) + -0.2900137E+00 ( -7.892eV) + -0.3149023E+00 ( -8.569eV) + -0.4086604E+00 ( -11.120eV) + + Total PSPW energy : -0.2088847273E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308853E+01 + main loop : 0.158151E+02 + epilogue : 0.383520E-01 + total : 0.189420E+02 + cputime/step: 0.166475E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117206E+00 0.123375E-02 + dot products : 0.323924E+01 0.340973E-01 + geodesic : 0.292100E+01 0.307474E-01 + ffm_dgemm : 0.508450E+00 0.535210E-02 + fmf_dgemm : 0.223691E+01 0.235464E-01 + m_diagonalize : 0.476239E-01 0.501304E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336650E+00 0.354369E-02 + local pseudopotentials : 0.565052E-03 0.594792E-05 + non-local pseudopotentials : 0.426627E+01 0.449081E-01 + hartree potentials : 0.154591E-01 0.162727E-03 + ion-ion interaction : 0.148163E+01 0.155961E-01 + structure factors : 0.125766E+00 0.132386E-02 + phase factors : 0.641346E-04 0.675101E-06 + masking and packing : 0.423939E+00 0.446252E-02 + queue fft : 0.443261E+01 0.466590E-01 + queue fft (serial) : 0.237487E+01 0.249986E-01 + queue fft (message passing): 0.167907E+01 0.176744E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:36 2011 <<< + Line search: + step= 0.11 grad=-1.4D-01 hess= 8.6D-01 energy= -208.884727 mode=downhill + new step= 0.08 predicted energy= -208.885506 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:55:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.159 0.840 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.770 beta= 90.180 gamma= 91.746 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483905 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088824685E+03 -0.14659E-04 0.28677E-02 + 20 -0.2088824962E+03 -0.25839E-06 0.89977E-06 + 30 -0.2088824968E+03 -0.61453E-08 0.16029E-07 + 40 -0.2088824968E+03 -0.84339E-09 0.18188E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088824968E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249288375E+02 ( 0.46860E+00/electron) + hartree energy : 0.4599116788E+02 ( 0.95815E+00/electron) + exc-corr energy : -0.5256152633E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007955059E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1481818175E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455051136E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4193336382E+01 ( -0.87361E-01/electron) + V_Coul (planewave) : 0.9198233575E+02 ( 0.19163E+01/electron) + V_xc. (planewave) : -0.6797281959E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8482075323E+00 + + orbital energies: + 0.6194844E+00 ( 16.857eV) + 0.6061141E+00 ( 16.493eV) + 0.5818452E+00 ( 15.833eV) + 0.5777074E+00 ( 15.720eV) + 0.5541214E+00 ( 15.079eV) + 0.5322769E+00 ( 14.484eV) + 0.5223444E+00 ( 14.214eV) + 0.5168539E+00 ( 14.064eV) + 0.4992485E+00 ( 13.585eV) + 0.4894809E+00 ( 13.320eV) + 0.4727449E+00 ( 12.864eV) + 0.4659856E+00 ( 12.680eV) + 0.4564577E+00 ( 12.421eV) + 0.4259234E+00 ( 11.590eV) + 0.4253551E+00 ( 11.575eV) + 0.4137445E+00 ( 11.259eV) + 0.4113146E+00 ( 11.193eV) + 0.3941572E+00 ( 10.726eV) + 0.3847472E+00 ( 10.470eV) + 0.3641551E+00 ( 9.909eV) + 0.3461048E+00 ( 9.418eV) + 0.3304899E+00 ( 8.993eV) + 0.3208491E+00 ( 8.731eV) + 0.3085433E+00 ( 8.396eV) + 0.3061945E+00 ( 8.332eV) + 0.2955838E+00 ( 8.043eV) + 0.2854444E+00 ( 7.767eV) + 0.2711848E+00 ( 7.379eV) + 0.2533166E+00 ( 6.893eV) + 0.2195193E+00 ( 5.973eV) + 0.2012576E+00 ( 5.477eV) + 0.1951567E+00 ( 5.311eV) + 0.1913335E+00 ( 5.206eV) + 0.1670897E+00 ( 4.547eV) + 0.1630910E+00 ( 4.438eV) + 0.1167751E+00 ( 3.178eV) + -0.5667039E-01 ( -1.542eV) + -0.8133671E-01 ( -2.213eV) + -0.1202082E+00 ( -3.271eV) + -0.1496614E+00 ( -4.073eV) + -0.1652728E+00 ( -4.497eV) + -0.1742482E+00 ( -4.742eV) + -0.1851516E+00 ( -5.038eV) + -0.2355928E+00 ( -6.411eV) + -0.2557163E+00 ( -6.958eV) + -0.2903961E+00 ( -7.902eV) + -0.3163372E+00 ( -8.608eV) + -0.4089628E+00 ( -11.129eV) + + Total PSPW energy : -0.2088824968E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306256E+01 + main loop : 0.133578E+02 + epilogue : 0.373089E-01 + total : 0.164577E+02 + cputime/step: 0.164911E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.999269E-01 0.123367E-02 + dot products : 0.272926E+01 0.336946E-01 + geodesic : 0.251141E+01 0.310051E-01 + ffm_dgemm : 0.433245E+00 0.534870E-02 + fmf_dgemm : 0.189809E+01 0.234332E-01 + m_diagonalize : 0.409007E-01 0.504947E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286805E+00 0.354081E-02 + local pseudopotentials : 0.578165E-03 0.713784E-05 + non-local pseudopotentials : 0.356751E+01 0.440433E-01 + hartree potentials : 0.130901E-01 0.161607E-03 + ion-ion interaction : 0.118619E+01 0.146443E-01 + structure factors : 0.103446E+00 0.127712E-02 + phase factors : 0.658035E-04 0.812389E-06 + masking and packing : 0.363832E+00 0.449176E-02 + queue fft : 0.377455E+01 0.465994E-01 + queue fft (serial) : 0.202427E+01 0.249909E-01 + queue fft (message passing): 0.142717E+01 0.176193E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:53 2011 <<< +warning: line search expected E= -208.885506 found E= -208.882497 Backtracking to alpha= 0.11 + + -------- + Step 80 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06217003 5.29764857 3.27881074 + 2 Si 14.0000 4.12362413 5.50555751 7.56344918 + 3 Si 14.0000 1.06118234 9.78424707 4.39488689 + 4 Si 14.0000 4.12461182 1.01895901 6.44737303 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84370618 7.71478284 8.99350440 + 7 Mg 12.0000 4.34208799 3.08842324 1.84875551 + 8 O 8.0000 0.94829334 8.22451025 1.87581598 + 9 O 8.0000 4.23750082 2.57869583 8.96644393 + 10 O 8.0000 3.58037035 6.72213543 4.35130515 + 11 O 8.0000 1.60542381 4.08107065 6.49095477 + 12 O 8.0000 1.60662507 4.45229271 0.42122411 + 13 O 8.0000 3.57916909 6.35091337 10.42103581 + 14 O 8.0000 1.70471783 1.37639284 2.73955744 + 15 O 8.0000 3.48107634 9.42681324 8.10270247 + 16 O 8.0000 4.51696879 10.40655035 3.91794635 + 17 O 8.0000 0.66882538 0.39665573 6.92431357 + 18 O 8.0000 -0.04876651 7.33140064 5.88704522 + 19 O 8.0000 5.23456068 3.47180544 4.95521469 + 20 H 1.0000 4.67096678 7.54148631 3.07504627 + 21 H 1.0000 0.51482739 3.26171977 7.76721365 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.568 -0.160 0.841 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + a= 6.623 b= 10.966 c= 10.049 + alpha= 89.767 beta= 90.170 gamma= 91.757 + omega= 729.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:55:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.160 0.841 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.049 + alpha= 89.767 beta= 90.170 gamma= 91.757 + omega= 729.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62482571 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088846992E+03 -0.14649E-04 0.28681E-02 + 20 -0.2088847268E+03 -0.25624E-06 0.88956E-06 + 30 -0.2088847273E+03 -0.60296E-08 0.15843E-07 + 40 -0.2088847273E+03 -0.82937E-09 0.17903E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:56:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088847273E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2248845324E+02 ( 0.46851E+00/electron) + hartree energy : 0.4593262083E+02 ( 0.95693E+00/electron) + exc-corr energy : -0.5256326990E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008519406E+03 ( -0.95644E+01/ion) + + kinetic (planewave) : 0.1481866748E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454014195E+03 ( -0.30292E+01/electron) + V_nl (planewave) : -0.4187392934E+01 ( -0.87237E-01/electron) + V_Coul (planewave) : 0.9186524165E+02 ( 0.19139E+01/electron) + V_xc. (planewave) : -0.6797465078E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8482424059E+00 + + orbital energies: + 0.6181925E+00 ( 16.822eV) + 0.6054534E+00 ( 16.475eV) + 0.5816518E+00 ( 15.828eV) + 0.5768542E+00 ( 15.697eV) + 0.5539577E+00 ( 15.074eV) + 0.5328421E+00 ( 14.499eV) + 0.5215780E+00 ( 14.193eV) + 0.5163575E+00 ( 14.051eV) + 0.4975005E+00 ( 13.538eV) + 0.4884928E+00 ( 13.293eV) + 0.4717570E+00 ( 12.837eV) + 0.4658083E+00 ( 12.675eV) + 0.4567523E+00 ( 12.429eV) + 0.4258800E+00 ( 11.589eV) + 0.4256350E+00 ( 11.582eV) + 0.4134558E+00 ( 11.251eV) + 0.4113663E+00 ( 11.194eV) + 0.3945435E+00 ( 10.736eV) + 0.3844734E+00 ( 10.462eV) + 0.3634663E+00 ( 9.890eV) + 0.3463030E+00 ( 9.423eV) + 0.3305122E+00 ( 8.994eV) + 0.3222562E+00 ( 8.769eV) + 0.3091652E+00 ( 8.413eV) + 0.3058618E+00 ( 8.323eV) + 0.2942142E+00 ( 8.006eV) + 0.2859774E+00 ( 7.782eV) + 0.2729211E+00 ( 7.427eV) + 0.2534145E+00 ( 6.896eV) + 0.2203769E+00 ( 5.997eV) + 0.1999118E+00 ( 5.440eV) + 0.1961151E+00 ( 5.337eV) + 0.1921950E+00 ( 5.230eV) + 0.1669170E+00 ( 4.542eV) + 0.1636919E+00 ( 4.454eV) + 0.1184409E+00 ( 3.223eV) + -0.5855536E-01 ( -1.593eV) + -0.8170959E-01 ( -2.223eV) + -0.1209184E+00 ( -3.290eV) + -0.1501172E+00 ( -4.085eV) + -0.1640684E+00 ( -4.465eV) + -0.1747090E+00 ( -4.754eV) + -0.1852276E+00 ( -5.040eV) + -0.2360225E+00 ( -6.423eV) + -0.2551613E+00 ( -6.943eV) + -0.2900136E+00 ( -7.892eV) + -0.3149023E+00 ( -8.569eV) + -0.4086605E+00 ( -11.120eV) + + Total PSPW energy : -0.2088847273E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00254 -0.00799 0.00363 ) + 2 Si ( -0.00254 0.00799 -0.00363 ) + 3 Si ( 0.01282 -0.01544 -0.00125 ) + 4 Si ( -0.01282 0.01544 0.00125 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01472 -0.01529 -0.00218 ) + 7 Mg ( 0.01472 0.01529 0.00218 ) + 8 O ( 0.01609 0.00032 -0.00623 ) + 9 O ( -0.01609 -0.00032 0.00623 ) + 10 O ( 0.00185 -0.00205 0.00457 ) + 11 O ( -0.00185 0.00205 -0.00457 ) + 12 O ( -0.00169 -0.01009 0.01157 ) + 13 O ( 0.00169 0.01009 -0.01157 ) + 14 O ( -0.01427 0.00228 -0.00738 ) + 15 O ( 0.01427 -0.00228 0.00738 ) + 16 O ( -0.01864 -0.00142 0.01874 ) + 17 O ( 0.01864 0.00142 -0.01874 ) + 18 O ( 0.02286 -0.02878 -0.03026 ) + 19 O ( -0.02286 0.02878 0.03026 ) + 20 H ( -0.00422 -0.00970 -0.01122 ) + 21 H ( 0.00422 0.00970 0.01122 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.997548E-01 + |F|/nion = 0.475023E-02 + max|Fatom|= 0.476047E-01 ( 2.448eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04428 0.05162 -0.02328 ) + ( 0.07948 0.01825 -0.02938 ) + ( -0.01055 -0.02068 0.09577 ) + =================================================== + |S| = 0.14964E+00 + pressure = 0.528E-01 au + = 0.155E+02 Mbar + = 0.155E+04 GPa + = 0.153E+08 atm + + + dE/da = 0.04064 + dE/db = 0.01782 + dE/dc = 0.09799 + dE/dalpha = 0.29770 + dE/dbeta = 0.10884 + dE/dgamma = -0.53307 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306745E+01 + main loop : 0.175054E+02 + epilogue : 0.375791E-01 + total : 0.206104E+02 + cputime/step: 0.221587E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.123310E+00 0.156088E-02 + dot products : 0.282172E+01 0.357179E-01 + geodesic : 0.244166E+01 0.309070E-01 + ffm_dgemm : 0.430475E+00 0.544905E-02 + fmf_dgemm : 0.185451E+01 0.234748E-01 + m_diagonalize : 0.408061E-01 0.516532E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280153E+00 0.354624E-02 + local pseudopotentials : 0.439095E-02 0.555817E-04 + non-local pseudopotentials : 0.372227E+01 0.471173E-01 + hartree potentials : 0.128322E-01 0.162432E-03 + ion-ion interaction : 0.213777E+01 0.270604E-01 + structure factors : 0.116128E+00 0.146997E-02 + phase factors : 0.681877E-04 0.863136E-06 + masking and packing : 0.368738E+00 0.466757E-02 + queue fft : 0.363868E+01 0.460593E-01 + queue fft (serial) : 0.197769E+01 0.250340E-01 + queue fft (message passing): 0.135608E+01 0.171655E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:56:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 80 -208.88472733 -4.8D-03 0.33127 0.11324 0.00395 0.01368 6477.8 + + + Forcing step in negative mode 1 eval=-1.8D+01 grad= 9.5D-02 step=-9.0D-03 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:56:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971264510156 48.00000000000000 2.8735489843967343E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.183 0.869 > + a2=< -0.083 10.955 0.042 > + a3=< -1.298 0.008 9.956 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.016 0.574 0.002 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.618 b= 10.956 c= 10.040 + alpha= 89.684 beta= 89.881 gamma= 91.986 + omega= 727.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496660 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:56:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088651384E+03 -0.11324E-03 0.22855E-01 + 20 -0.2088653457E+03 -0.17342E-05 0.70236E-05 + 30 -0.2088653491E+03 -0.35167E-07 0.94127E-07 + 40 -0.2088653492E+03 -0.66062E-09 0.15955E-08 + 50 -0.2088653492E+03 -0.45738E-09 0.20615E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:56:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088653492E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2255915472E+02 ( 0.46998E+00/electron) + hartree energy : 0.4577527535E+02 ( 0.95365E+00/electron) + exc-corr energy : -0.5259332712E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2010684892E+03 ( -0.95747E+01/ion) + + kinetic (planewave) : 0.1482828853E+03 ( 0.30892E+01/electron) + V_local (planewave) : -0.1450988610E+03 ( -0.30229E+01/electron) + V_nl (planewave) : -0.4162832621E+01 ( -0.86726E-01/electron) + V_Coul (planewave) : 0.9155055071E+02 ( 0.19073E+01/electron) + V_xc. (planewave) : -0.6801258771E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8478640696E+00 + + orbital energies: + 0.6158048E+00 ( 16.757eV) + 0.6049543E+00 ( 16.462eV) + 0.5826977E+00 ( 15.856eV) + 0.5755936E+00 ( 15.663eV) + 0.5546033E+00 ( 15.092eV) + 0.5363247E+00 ( 14.594eV) + 0.5210130E+00 ( 14.178eV) + 0.5164977E+00 ( 14.055eV) + 0.4944133E+00 ( 13.454eV) + 0.4875815E+00 ( 13.268eV) + 0.4695367E+00 ( 12.777eV) + 0.4661604E+00 ( 12.685eV) + 0.4589754E+00 ( 12.489eV) + 0.4280036E+00 ( 11.647eV) + 0.4274346E+00 ( 11.631eV) + 0.4139227E+00 ( 11.263eV) + 0.4125306E+00 ( 11.226eV) + 0.3970395E+00 ( 10.804eV) + 0.3856498E+00 ( 10.494eV) + 0.3622681E+00 ( 9.858eV) + 0.3487445E+00 ( 9.490eV) + 0.3328722E+00 ( 9.058eV) + 0.3255595E+00 ( 8.859eV) + 0.3130470E+00 ( 8.519eV) + 0.3054198E+00 ( 8.311eV) + 0.2910481E+00 ( 7.920eV) + 0.2886750E+00 ( 7.855eV) + 0.2775111E+00 ( 7.552eV) + 0.2534002E+00 ( 6.895eV) + 0.2236676E+00 ( 6.086eV) + 0.1996407E+00 ( 5.433eV) + 0.1963411E+00 ( 5.343eV) + 0.1956370E+00 ( 5.324eV) + 0.1659726E+00 ( 4.516eV) + 0.1651057E+00 ( 4.493eV) + 0.1227373E+00 ( 3.340eV) + -0.6244481E-01 ( -1.699eV) + -0.8100637E-01 ( -2.204eV) + -0.1222900E+00 ( -3.328eV) + -0.1506460E+00 ( -4.099eV) + -0.1595890E+00 ( -4.343eV) + -0.1766904E+00 ( -4.808eV) + -0.1852932E+00 ( -5.042eV) + -0.2370168E+00 ( -6.450eV) + -0.2538100E+00 ( -6.907eV) + -0.2881879E+00 ( -7.842eV) + -0.3111180E+00 ( -8.466eV) + -0.4087147E+00 ( -11.122eV) + + Total PSPW energy : -0.2088653492E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307330E+01 + main loop : 0.150948E+02 + epilogue : 0.374279E-01 + total : 0.182056E+02 + cputime/step: 0.160583E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115396E+00 0.122762E-02 + dot products : 0.304417E+01 0.323847E-01 + geodesic : 0.275457E+01 0.293039E-01 + ffm_dgemm : 0.501915E+00 0.533952E-02 + fmf_dgemm : 0.210101E+01 0.223511E-01 + m_diagonalize : 0.478973E-01 0.509546E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333453E+00 0.354738E-02 + local pseudopotentials : 0.576019E-03 0.612786E-05 + non-local pseudopotentials : 0.395660E+01 0.420915E-01 + hartree potentials : 0.144875E-01 0.154122E-03 + ion-ion interaction : 0.148175E+01 0.157633E-01 + structure factors : 0.122834E+00 0.130674E-02 + phase factors : 0.638962E-04 0.679747E-06 + masking and packing : 0.416511E+00 0.443097E-02 + queue fft : 0.430855E+01 0.458356E-01 + queue fft (serial) : 0.232813E+01 0.247673E-01 + queue fft (message passing): 0.161765E+01 0.172090E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:56:31 2011 <<< + Line search: + step= 0.90 grad=-1.2D-02 hess= 3.8D-02 energy= -208.865349 mode=bracket + new step= 0.16 predicted energy= -208.885735 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:56:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.164 0.846 > + a2=< -0.077 10.964 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.964 c= 10.048 + alpha= 89.752 beta= 90.117 gamma= 91.798 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484897 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:56:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088684659E+03 -0.82572E-04 0.15334E-01 + 20 -0.2088686182E+03 -0.12803E-05 0.52390E-05 + 30 -0.2088686208E+03 -0.27272E-07 0.72703E-07 + 40 -0.2088686208E+03 -0.53058E-09 0.12532E-08 + 50 -0.2088686208E+03 -0.36661E-09 0.15259E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:56:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088686208E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2250318653E+02 ( 0.46882E+00/electron) + hartree energy : 0.4589197839E+02 ( 0.95608E+00/electron) + exc-corr energy : -0.5256615074E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008918133E+03 ( -0.95663E+01/ion) + + kinetic (planewave) : 0.1481717800E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1453080489E+03 ( -0.30273E+01/electron) + V_nl (planewave) : -0.4166366341E+01 ( -0.86799E-01/electron) + V_Coul (planewave) : 0.9178395678E+02 ( 0.19122E+01/electron) + V_xc. (planewave) : -0.6797813501E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8481277169E+00 + + orbital energies: + 0.6175513E+00 ( 16.805eV) + 0.6056881E+00 ( 16.482eV) + 0.5819390E+00 ( 15.835eV) + 0.5767421E+00 ( 15.694eV) + 0.5541275E+00 ( 15.079eV) + 0.5341431E+00 ( 14.535eV) + 0.5216516E+00 ( 14.195eV) + 0.5166080E+00 ( 14.058eV) + 0.4968558E+00 ( 13.520eV) + 0.4881631E+00 ( 13.284eV) + 0.4714124E+00 ( 12.828eV) + 0.4660254E+00 ( 12.681eV) + 0.4570626E+00 ( 12.437eV) + 0.4261169E+00 ( 11.595eV) + 0.4260585E+00 ( 11.594eV) + 0.4132852E+00 ( 11.246eV) + 0.4117483E+00 ( 11.204eV) + 0.3949228E+00 ( 10.746eV) + 0.3846668E+00 ( 10.467eV) + 0.3631426E+00 ( 9.882eV) + 0.3467064E+00 ( 9.434eV) + 0.3307101E+00 ( 8.999eV) + 0.3233582E+00 ( 8.799eV) + 0.3100684E+00 ( 8.437eV) + 0.3057823E+00 ( 8.321eV) + 0.2937954E+00 ( 7.995eV) + 0.2866705E+00 ( 7.801eV) + 0.2737764E+00 ( 7.450eV) + 0.2532392E+00 ( 6.891eV) + 0.2210020E+00 ( 6.014eV) + 0.1995076E+00 ( 5.429eV) + 0.1967175E+00 ( 5.353eV) + 0.1929291E+00 ( 5.250eV) + 0.1667759E+00 ( 4.538eV) + 0.1640597E+00 ( 4.464eV) + 0.1192625E+00 ( 3.245eV) + -0.5935274E-01 ( -1.615eV) + -0.8164164E-01 ( -2.222eV) + -0.1211895E+00 ( -3.298eV) + -0.1503967E+00 ( -4.093eV) + -0.1634250E+00 ( -4.447eV) + -0.1751935E+00 ( -4.767eV) + -0.1853863E+00 ( -5.045eV) + -0.2362639E+00 ( -6.429eV) + -0.2549948E+00 ( -6.939eV) + -0.2897477E+00 ( -7.884eV) + -0.3143414E+00 ( -8.554eV) + -0.4087458E+00 ( -11.123eV) + + Total PSPW energy : -0.2088686208E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306086E+01 + main loop : 0.158860E+02 + epilogue : 0.377522E-01 + total : 0.189846E+02 + cputime/step: 0.167221E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117405E+00 0.123584E-02 + dot products : 0.337387E+01 0.355144E-01 + geodesic : 0.289055E+01 0.304269E-01 + ffm_dgemm : 0.515249E+00 0.542368E-02 + fmf_dgemm : 0.215711E+01 0.227064E-01 + m_diagonalize : 0.482628E-01 0.508030E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336812E+00 0.354539E-02 + local pseudopotentials : 0.592947E-03 0.624155E-05 + non-local pseudopotentials : 0.432599E+01 0.455368E-01 + hartree potentials : 0.149438E-01 0.157304E-03 + ion-ion interaction : 0.148171E+01 0.155970E-01 + structure factors : 0.128158E+00 0.134903E-02 + phase factors : 0.729561E-04 0.767959E-06 + masking and packing : 0.434754E+00 0.457636E-02 + queue fft : 0.447755E+01 0.471321E-01 + queue fft (serial) : 0.237631E+01 0.250138E-01 + queue fft (message passing): 0.171206E+01 0.180216E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:56:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:56:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.161 0.842 > + a2=< -0.076 10.965 0.037 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.623 b= 10.965 c= 10.049 + alpha= 89.763 beta= 90.157 gamma= 91.767 + omega= 729.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483143 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:56:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088852200E+03 -0.28387E-05 0.44250E-03 + 20 -0.2088852254E+03 -0.46938E-07 0.19460E-06 + 30 -0.2088852255E+03 -0.98041E-09 0.24835E-08 + 40 -0.2088852255E+03 -0.67436E-09 0.31841E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088852255E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2249121090E+02 ( 0.46857E+00/electron) + hartree energy : 0.4592634557E+02 ( 0.95680E+00/electron) + exc-corr energy : -0.5256493284E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008619272E+03 ( -0.95649E+01/ion) + + kinetic (planewave) : 0.1481946465E+03 ( 0.30874E+01/electron) + V_local (planewave) : -0.1453908669E+03 ( -0.30290E+01/electron) + V_nl (planewave) : -0.4188490587E+01 ( -0.87260E-01/electron) + V_Coul (planewave) : 0.9185269115E+02 ( 0.19136E+01/electron) + V_xc. (planewave) : -0.6797676921E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482319609E+00 + + orbital energies: + 0.6180789E+00 ( 16.819eV) + 0.6054298E+00 ( 16.475eV) + 0.5816899E+00 ( 15.829eV) + 0.5767920E+00 ( 15.695eV) + 0.5539743E+00 ( 15.075eV) + 0.5329597E+00 ( 14.503eV) + 0.5215304E+00 ( 14.192eV) + 0.5163450E+00 ( 14.051eV) + 0.4973431E+00 ( 13.534eV) + 0.4884367E+00 ( 13.291eV) + 0.4716744E+00 ( 12.835eV) + 0.4657911E+00 ( 12.675eV) + 0.4568600E+00 ( 12.432eV) + 0.4259502E+00 ( 11.591eV) + 0.4257226E+00 ( 11.585eV) + 0.4134233E+00 ( 11.250eV) + 0.4114595E+00 ( 11.196eV) + 0.3946573E+00 ( 10.739eV) + 0.3845287E+00 ( 10.464eV) + 0.3634215E+00 ( 9.889eV) + 0.3463853E+00 ( 9.426eV) + 0.3305475E+00 ( 8.995eV) + 0.3224333E+00 ( 8.774eV) + 0.3093381E+00 ( 8.418eV) + 0.3058511E+00 ( 8.323eV) + 0.2940575E+00 ( 8.002eV) + 0.2860907E+00 ( 7.785eV) + 0.2731142E+00 ( 7.432eV) + 0.2534139E+00 ( 6.896eV) + 0.2205261E+00 ( 6.001eV) + 0.1997835E+00 ( 5.436eV) + 0.1962630E+00 ( 5.341eV) + 0.1923490E+00 ( 5.234eV) + 0.1668756E+00 ( 4.541eV) + 0.1637202E+00 ( 4.455eV) + 0.1186077E+00 ( 3.228eV) + -0.5872292E-01 ( -1.598eV) + -0.8166000E-01 ( -2.222eV) + -0.1209556E+00 ( -3.291eV) + -0.1501454E+00 ( -4.086eV) + -0.1638592E+00 ( -4.459eV) + -0.1748033E+00 ( -4.757eV) + -0.1852370E+00 ( -5.041eV) + -0.2360363E+00 ( -6.423eV) + -0.2550848E+00 ( -6.941eV) + -0.2899211E+00 ( -7.889eV) + -0.3147353E+00 ( -8.564eV) + -0.4086587E+00 ( -11.120eV) + + Total PSPW energy : -0.2088852255E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305866E+01 + main loop : 0.121557E+02 + epilogue : 0.364799E-01 + total : 0.152509E+02 + cputime/step: 0.166517E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.899901E-01 0.123274E-02 + dot products : 0.246192E+01 0.337249E-01 + geodesic : 0.222378E+01 0.304628E-01 + ffm_dgemm : 0.389874E+00 0.534075E-02 + fmf_dgemm : 0.169704E+01 0.232472E-01 + m_diagonalize : 0.370724E-01 0.507841E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258676E+00 0.354351E-02 + local pseudopotentials : 0.579834E-03 0.794293E-05 + non-local pseudopotentials : 0.323236E+01 0.442788E-01 + hartree potentials : 0.117245E-01 0.160609E-03 + ion-ion interaction : 0.118633E+01 0.162511E-01 + structure factors : 0.974736E-01 0.133526E-02 + phase factors : 0.619888E-04 0.849162E-06 + masking and packing : 0.331594E+00 0.454238E-02 + queue fft : 0.340921E+01 0.467015E-01 + queue fft (serial) : 0.184084E+01 0.252169E-01 + queue fft (message passing): 0.128109E+01 0.175492E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:06 2011 <<< +warning: line search wanted E= -208.885735 found E= -208.868621 Backtracked to alpha= 0.04 + + -------- + Step 81 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06222749 5.29699424 3.27966748 + 2 Si 14.0000 4.12319255 5.50516518 7.56368682 + 3 Si 14.0000 1.06103921 9.78408333 4.39492682 + 4 Si 14.0000 4.12438083 1.01807609 6.44842748 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84345797 7.71304451 8.99312395 + 7 Mg 12.0000 4.34196208 3.08911491 1.85023035 + 8 O 8.0000 0.94813930 8.22400167 1.87590077 + 9 O 8.0000 4.23728075 2.57815775 8.96745353 + 10 O 8.0000 3.57925012 6.72148214 4.35259097 + 11 O 8.0000 1.60616993 4.08067728 6.49076333 + 12 O 8.0000 1.60665840 4.45226345 0.42287523 + 13 O 8.0000 3.57876164 6.34989597 10.42047907 + 14 O 8.0000 1.70528398 1.37605662 2.73865834 + 15 O 8.0000 3.48013606 9.42610280 8.10469597 + 16 O 8.0000 4.51773234 10.40541167 3.91931035 + 17 O 8.0000 0.66768771 0.39674775 6.92404395 + 18 O 8.0000 -0.04862650 7.33114295 5.88683301 + 19 O 8.0000 5.23404654 3.47101647 4.95652129 + 20 H 1.0000 4.66878572 7.53494510 3.07152331 + 21 H 1.0000 0.51663432 3.26721432 7.77183099 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.567 -0.161 0.842 > + a2=< -0.076 10.965 0.037 > + a3=< -1.305 -0.001 9.964 > + a= 6.623 b= 10.965 c= 10.049 + alpha= 89.763 beta= 90.157 gamma= 91.767 + omega= 729.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.161 0.842 > + a2=< -0.076 10.965 0.037 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.623 b= 10.965 c= 10.049 + alpha= 89.763 beta= 90.157 gamma= 91.767 + omega= 729.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483143 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088852255E+03 -0.27848E-09 0.37695E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088852255E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2249121112E+02 ( 0.46857E+00/electron) + hartree energy : 0.4592634582E+02 ( 0.95680E+00/electron) + exc-corr energy : -0.5256493292E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008619272E+03 ( -0.95649E+01/ion) + + kinetic (planewave) : 0.1481946473E+03 ( 0.30874E+01/electron) + V_local (planewave) : -0.1453908676E+03 ( -0.30290E+01/electron) + V_nl (planewave) : -0.4188490898E+01 ( -0.87260E-01/electron) + V_Coul (planewave) : 0.9185269164E+02 ( 0.19136E+01/electron) + V_xc. (planewave) : -0.6797676933E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482319603E+00 + + orbital energies: + 0.6180789E+00 ( 16.819eV) + 0.6054298E+00 ( 16.475eV) + 0.5816899E+00 ( 15.829eV) + 0.5767920E+00 ( 15.695eV) + 0.5539743E+00 ( 15.075eV) + 0.5329597E+00 ( 14.503eV) + 0.5215304E+00 ( 14.192eV) + 0.5163450E+00 ( 14.051eV) + 0.4973431E+00 ( 13.534eV) + 0.4884367E+00 ( 13.291eV) + 0.4716744E+00 ( 12.835eV) + 0.4657911E+00 ( 12.675eV) + 0.4568600E+00 ( 12.432eV) + 0.4259502E+00 ( 11.591eV) + 0.4257226E+00 ( 11.585eV) + 0.4134233E+00 ( 11.250eV) + 0.4114595E+00 ( 11.196eV) + 0.3946573E+00 ( 10.739eV) + 0.3845287E+00 ( 10.464eV) + 0.3634215E+00 ( 9.889eV) + 0.3463853E+00 ( 9.426eV) + 0.3305475E+00 ( 8.995eV) + 0.3224333E+00 ( 8.774eV) + 0.3093382E+00 ( 8.418eV) + 0.3058511E+00 ( 8.323eV) + 0.2940574E+00 ( 8.002eV) + 0.2860907E+00 ( 7.785eV) + 0.2731142E+00 ( 7.432eV) + 0.2534139E+00 ( 6.896eV) + 0.2205261E+00 ( 6.001eV) + 0.1997835E+00 ( 5.436eV) + 0.1962630E+00 ( 5.341eV) + 0.1923490E+00 ( 5.234eV) + 0.1668756E+00 ( 4.541eV) + 0.1637202E+00 ( 4.455eV) + 0.1186077E+00 ( 3.228eV) + -0.5872292E-01 ( -1.598eV) + -0.8165999E-01 ( -2.222eV) + -0.1209556E+00 ( -3.291eV) + -0.1501454E+00 ( -4.086eV) + -0.1638592E+00 ( -4.459eV) + -0.1748033E+00 ( -4.757eV) + -0.1852370E+00 ( -5.041eV) + -0.2360363E+00 ( -6.423eV) + -0.2550848E+00 ( -6.941eV) + -0.2899211E+00 ( -7.889eV) + -0.3147353E+00 ( -8.564eV) + -0.4086587E+00 ( -11.120eV) + + Total PSPW energy : -0.2088852255E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00232 -0.00782 0.00384 ) + 2 Si ( -0.00232 0.00782 -0.00384 ) + 3 Si ( 0.01276 -0.01543 -0.00144 ) + 4 Si ( -0.01276 0.01543 0.00144 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01501 -0.01492 -0.00197 ) + 7 Mg ( 0.01501 0.01492 0.00197 ) + 8 O ( 0.01622 0.00014 -0.00611 ) + 9 O ( -0.01622 -0.00014 0.00611 ) + 10 O ( 0.00245 -0.00180 0.00418 ) + 11 O ( -0.00245 0.00180 -0.00418 ) + 12 O ( -0.00194 -0.01050 0.01107 ) + 13 O ( 0.00194 0.01050 -0.01107 ) + 14 O ( -0.01452 0.00210 -0.00648 ) + 15 O ( 0.01452 -0.00210 0.00648 ) + 16 O ( -0.01918 -0.00153 0.01893 ) + 17 O ( 0.01918 0.00153 -0.01893 ) + 18 O ( 0.02273 -0.02873 -0.03001 ) + 19 O ( -0.02273 0.02873 0.03001 ) + 20 H ( -0.00412 -0.00955 -0.01129 ) + 21 H ( 0.00412 0.00955 0.01129 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.996376E-01 + |F|/nion = 0.474465E-02 + max|Fatom|= 0.473606E-01 ( 2.435eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04355 0.05121 -0.02298 ) + ( 0.07885 0.01806 -0.02920 ) + ( -0.01025 -0.02055 0.09545 ) + =================================================== + |S| = 0.14860E+00 + pressure = 0.524E-01 au + = 0.154E+02 Mbar + = 0.154E+04 GPa + = 0.152E+08 atm + + + dE/da = 0.03996 + dE/db = 0.01763 + dE/dc = 0.09763 + dE/dalpha = 0.29588 + dE/dbeta = 0.10628 + dE/dgamma = -0.52881 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223767E+00 + main loop : 0.557600E+01 + epilogue : 0.367980E-01 + total : 0.583656E+01 + cputime/step: 0.139400E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.340209E-01 0.850523E-02 + dot products : 0.360264E+00 0.900661E-01 + geodesic : 0.462368E-01 0.115592E-01 + ffm_dgemm : 0.138612E-01 0.346529E-02 + fmf_dgemm : 0.427792E-01 0.106948E-01 + m_diagonalize : 0.244284E-02 0.610709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141938E-01 0.354844E-02 + local pseudopotentials : 0.447917E-02 0.111979E-02 + non-local pseudopotentials : 0.578171E+00 0.144543E+00 + hartree potentials : 0.640392E-03 0.160098E-03 + ion-ion interaction : 0.124368E+01 0.310921E+00 + structure factors : 0.322039E-01 0.805098E-02 + phase factors : 0.631809E-04 0.157952E-04 + masking and packing : 0.441461E-01 0.110365E-01 + queue fft : 0.178130E+00 0.445325E-01 + queue fft (serial) : 0.992544E-01 0.248136E-01 + queue fft (message passing): 0.645950E-01 0.161487E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 81 -208.88522548 -5.0D-04 0.32869 0.11284 0.00027 0.00127 6536.1 + ok ok + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 8.8D-02 step=-9.0D-03 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963196591925 48.00000000000000 3.6803408075058996E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.195 0.873 > + a2=< -0.085 10.953 0.043 > + a3=< -1.296 0.011 9.954 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.017 0.574 0.002 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.616 b= 10.953 c= 10.038 + alpha= 89.661 beta= 89.831 gamma= 92.097 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498197 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088677880E+03 -0.18991E-03 0.34677E-01 + 20 -0.2088681330E+03 -0.27625E-05 0.11414E-04 + 30 -0.2088681382E+03 -0.53070E-07 0.14290E-06 + 40 -0.2088681384E+03 -0.91353E-09 0.24101E-08 + 50 -0.2088681384E+03 -0.70706E-09 0.33171E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088681384E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2258013762E+02 ( 0.47042E+00/electron) + hartree energy : 0.4574713818E+02 ( 0.95307E+00/electron) + exc-corr energy : -0.5260327006E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2011231739E+03 ( -0.95773E+01/ion) + + kinetic (planewave) : 0.1483308107E+03 ( 0.30902E+01/electron) + V_local (planewave) : -0.1450499870E+03 ( -0.30219E+01/electron) + V_nl (planewave) : -0.4169656278E+01 ( -0.86868E-01/electron) + V_Coul (planewave) : 0.9149427636E+02 ( 0.19061E+01/electron) + V_xc. (planewave) : -0.6802530617E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477717642E+00 + + orbital energies: + 0.6153292E+00 ( 16.744eV) + 0.6041781E+00 ( 16.441eV) + 0.5825665E+00 ( 15.853eV) + 0.5750076E+00 ( 15.647eV) + 0.5550195E+00 ( 15.103eV) + 0.5373432E+00 ( 14.622eV) + 0.5207862E+00 ( 14.171eV) + 0.5168485E+00 ( 14.064eV) + 0.4935242E+00 ( 13.430eV) + 0.4875727E+00 ( 13.268eV) + 0.4684252E+00 ( 12.747eV) + 0.4662551E+00 ( 12.688eV) + 0.4590648E+00 ( 12.492eV) + 0.4287996E+00 ( 11.668eV) + 0.4281379E+00 ( 11.650eV) + 0.4149265E+00 ( 11.291eV) + 0.4122735E+00 ( 11.219eV) + 0.3976352E+00 ( 10.820eV) + 0.3860131E+00 ( 10.504eV) + 0.3615892E+00 ( 9.839eV) + 0.3499346E+00 ( 9.522eV) + 0.3339504E+00 ( 9.087eV) + 0.3261846E+00 ( 8.876eV) + 0.3142767E+00 ( 8.552eV) + 0.3046531E+00 ( 8.290eV) + 0.2900540E+00 ( 7.893eV) + 0.2899479E+00 ( 7.890eV) + 0.2784255E+00 ( 7.576eV) + 0.2532753E+00 ( 6.892eV) + 0.2245839E+00 ( 6.111eV) + 0.2003645E+00 ( 5.452eV) + 0.1971638E+00 ( 5.365eV) + 0.1948821E+00 ( 5.303eV) + 0.1659377E+00 ( 4.515eV) + 0.1656641E+00 ( 4.508eV) + 0.1243240E+00 ( 3.383eV) + -0.6375064E-01 ( -1.735eV) + -0.8048262E-01 ( -2.190eV) + -0.1226421E+00 ( -3.337eV) + -0.1506463E+00 ( -4.099eV) + -0.1580891E+00 ( -4.302eV) + -0.1771678E+00 ( -4.821eV) + -0.1852035E+00 ( -5.040eV) + -0.2380004E+00 ( -6.476eV) + -0.2531203E+00 ( -6.888eV) + -0.2870420E+00 ( -7.811eV) + -0.3100374E+00 ( -8.437eV) + -0.4086674E+00 ( -11.120eV) + + Total PSPW energy : -0.2088681384E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307599E+01 + main loop : 0.155017E+02 + epilogue : 0.374939E-01 + total : 0.186152E+02 + cputime/step: 0.164912E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116329E+00 0.123754E-02 + dot products : 0.316840E+01 0.337063E-01 + geodesic : 0.285504E+01 0.303728E-01 + ffm_dgemm : 0.507125E+00 0.539494E-02 + fmf_dgemm : 0.219177E+01 0.233166E-01 + m_diagonalize : 0.481184E-01 0.511897E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333013E+00 0.354269E-02 + local pseudopotentials : 0.609159E-03 0.648042E-05 + non-local pseudopotentials : 0.416527E+01 0.443113E-01 + hartree potentials : 0.148590E-01 0.158074E-03 + ion-ion interaction : 0.148290E+01 0.157756E-01 + structure factors : 0.123625E+00 0.131516E-02 + phase factors : 0.681877E-04 0.725401E-06 + masking and packing : 0.420768E+00 0.447625E-02 + queue fft : 0.435706E+01 0.463517E-01 + queue fft (serial) : 0.233944E+01 0.248877E-01 + queue fft (message passing): 0.164838E+01 0.175360E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:30 2011 <<< + Line search: + step= 1.00 grad=-1.5D-02 hess= 3.2D-02 energy= -208.868138 mode=bracket + new step= 0.23 predicted energy= -208.886969 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995923039294 48.00000000000001 4.0769607061008628E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.169 0.849 > + a2=< -0.078 10.962 0.039 > + a3=< -1.303 0.001 9.962 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.621 b= 10.963 c= 10.046 + alpha= 89.739 beta= 90.081 gamma= 91.844 + omega= 728.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486193 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088701314E+03 -0.11605E-03 0.20443E-01 + 20 -0.2088703422E+03 -0.17112E-05 0.70864E-05 + 30 -0.2088703456E+03 -0.34795E-07 0.93367E-07 + 40 -0.2088703456E+03 -0.70871E-09 0.16178E-08 + 50 -0.2088703456E+03 -0.47811E-09 0.21286E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088703456E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2251256181E+02 ( 0.46901E+00/electron) + hartree energy : 0.4587303593E+02 ( 0.95569E+00/electron) + exc-corr energy : -0.5257172955E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2009233950E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1481988614E+03 ( 0.30875E+01/electron) + V_local (planewave) : -0.1452762403E+03 ( -0.30266E+01/electron) + V_nl (planewave) : -0.4170878117E+01 ( -0.86893E-01/electron) + V_Coul (planewave) : 0.9174607187E+02 ( 0.19114E+01/electron) + V_xc. (planewave) : -0.6798525303E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8480922080E+00 + + orbital energies: + 0.6171840E+00 ( 16.795eV) + 0.6054886E+00 ( 16.476eV) + 0.5820405E+00 ( 15.838eV) + 0.5765316E+00 ( 15.688eV) + 0.5542329E+00 ( 15.082eV) + 0.5345653E+00 ( 14.546eV) + 0.5215084E+00 ( 14.191eV) + 0.5166595E+00 ( 14.059eV) + 0.4963417E+00 ( 13.506eV) + 0.4880570E+00 ( 13.281eV) + 0.4710158E+00 ( 12.817eV) + 0.4659357E+00 ( 12.679eV) + 0.4573010E+00 ( 12.444eV) + 0.4264782E+00 ( 11.605eV) + 0.4263533E+00 ( 11.602eV) + 0.4131564E+00 ( 11.243eV) + 0.4121631E+00 ( 11.216eV) + 0.3952889E+00 ( 10.756eV) + 0.3848537E+00 ( 10.472eV) + 0.3628805E+00 ( 9.875eV) + 0.3470888E+00 ( 9.445eV) + 0.3308607E+00 ( 9.003eV) + 0.3239848E+00 ( 8.816eV) + 0.3106742E+00 ( 8.454eV) + 0.3055991E+00 ( 8.316eV) + 0.2932141E+00 ( 7.979eV) + 0.2871963E+00 ( 7.815eV) + 0.2743439E+00 ( 7.465eV) + 0.2531962E+00 ( 6.890eV) + 0.2215398E+00 ( 6.028eV) + 0.1990401E+00 ( 5.416eV) + 0.1970920E+00 ( 5.363eV) + 0.1935775E+00 ( 5.268eV) + 0.1666101E+00 ( 4.534eV) + 0.1642090E+00 ( 4.468eV) + 0.1198735E+00 ( 3.262eV) + -0.5998318E-01 ( -1.632eV) + -0.8140699E-01 ( -2.215eV) + -0.1212915E+00 ( -3.301eV) + -0.1504939E+00 ( -4.095eV) + -0.1626970E+00 ( -4.427eV) + -0.1755280E+00 ( -4.776eV) + -0.1854403E+00 ( -5.046eV) + -0.2364603E+00 ( -6.434eV) + -0.2546808E+00 ( -6.930eV) + -0.2893175E+00 ( -7.873eV) + -0.3138049E+00 ( -8.539eV) + -0.4087507E+00 ( -11.123eV) + + Total PSPW energy : -0.2088703456E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307552E+01 + main loop : 0.154455E+02 + epilogue : 0.367410E-01 + total : 0.185578E+02 + cputime/step: 0.159232E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119775E+00 0.123479E-02 + dot products : 0.312667E+01 0.322337E-01 + geodesic : 0.276704E+01 0.285262E-01 + ffm_dgemm : 0.510637E+00 0.526429E-02 + fmf_dgemm : 0.211850E+01 0.218402E-01 + m_diagonalize : 0.477843E-01 0.492622E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.344036E+00 0.354676E-02 + local pseudopotentials : 0.607014E-03 0.625787E-05 + non-local pseudopotentials : 0.407903E+01 0.420518E-01 + hartree potentials : 0.147924E-01 0.152499E-03 + ion-ion interaction : 0.148451E+01 0.153042E-01 + structure factors : 0.124271E+00 0.128114E-02 + phase factors : 0.650883E-04 0.671013E-06 + masking and packing : 0.437340E+00 0.450866E-02 + queue fft : 0.447682E+01 0.461528E-01 + queue fft (serial) : 0.241826E+01 0.249305E-01 + queue fft (message passing): 0.167790E+01 0.172979E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.163 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.048 + alpha= 89.757 beta= 90.138 gamma= 91.786 + omega= 729.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483879 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088834264E+03 -0.68951E-05 0.10660E-02 + 20 -0.2088834390E+03 -0.10744E-06 0.44731E-06 + 30 -0.2088834392E+03 -0.21890E-08 0.56156E-08 + 40 -0.2088834392E+03 -0.59575E-09 0.38163E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088834392E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249593522E+02 ( 0.46867E+00/electron) + hartree energy : 0.4591445630E+02 ( 0.95655E+00/electron) + exc-corr energy : -0.5256706288E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008773147E+03 ( -0.95656E+01/ion) + + kinetic (planewave) : 0.1481999003E+03 ( 0.30875E+01/electron) + V_local (planewave) : -0.1453676465E+03 ( -0.30285E+01/electron) + V_nl (planewave) : -0.4185771777E+01 ( -0.87204E-01/electron) + V_Coul (planewave) : 0.9182891261E+02 ( 0.19131E+01/electron) + V_xc. (planewave) : -0.6797945948E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482054632E+00 + + orbital energies: + 0.6178160E+00 ( 16.812eV) + 0.6053865E+00 ( 16.474eV) + 0.5817306E+00 ( 15.830eV) + 0.5767285E+00 ( 15.694eV) + 0.5540722E+00 ( 15.077eV) + 0.5334193E+00 ( 14.515eV) + 0.5215833E+00 ( 14.193eV) + 0.5163326E+00 ( 14.050eV) + 0.4971176E+00 ( 13.527eV) + 0.4883331E+00 ( 13.288eV) + 0.4715627E+00 ( 12.832eV) + 0.4657456E+00 ( 12.674eV) + 0.4569980E+00 ( 12.436eV) + 0.4260953E+00 ( 11.595eV) + 0.4257890E+00 ( 11.586eV) + 0.4133587E+00 ( 11.248eV) + 0.4116138E+00 ( 11.201eV) + 0.3947868E+00 ( 10.743eV) + 0.3846255E+00 ( 10.466eV) + 0.3632756E+00 ( 9.885eV) + 0.3465375E+00 ( 9.430eV) + 0.3305958E+00 ( 8.996eV) + 0.3227643E+00 ( 8.783eV) + 0.3096021E+00 ( 8.425eV) + 0.3058329E+00 ( 8.322eV) + 0.2938191E+00 ( 7.995eV) + 0.2864006E+00 ( 7.793eV) + 0.2733802E+00 ( 7.439eV) + 0.2533389E+00 ( 6.894eV) + 0.2207844E+00 ( 6.008eV) + 0.1995736E+00 ( 5.431eV) + 0.1964791E+00 ( 5.347eV) + 0.1926776E+00 ( 5.243eV) + 0.1668469E+00 ( 4.540eV) + 0.1637641E+00 ( 4.456eV) + 0.1189189E+00 ( 3.236eV) + -0.5900318E-01 ( -1.606eV) + -0.8159757E-01 ( -2.220eV) + -0.1210234E+00 ( -3.293eV) + -0.1502223E+00 ( -4.088eV) + -0.1635696E+00 ( -4.451eV) + -0.1749604E+00 ( -4.761eV) + -0.1852859E+00 ( -5.042eV) + -0.2361217E+00 ( -6.425eV) + -0.2549879E+00 ( -6.939eV) + -0.2897741E+00 ( -7.885eV) + -0.3145008E+00 ( -8.558eV) + -0.4086722E+00 ( -11.121eV) + + Total PSPW energy : -0.2088834392E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306125E+01 + main loop : 0.126128E+02 + epilogue : 0.366521E-01 + total : 0.157107E+02 + cputime/step: 0.161703E+00 ( 78 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.956297E-01 0.122602E-02 + dot products : 0.253986E+01 0.325623E-01 + geodesic : 0.232714E+01 0.298351E-01 + ffm_dgemm : 0.407875E+00 0.522916E-02 + fmf_dgemm : 0.173015E+01 0.221814E-01 + m_diagonalize : 0.393698E-01 0.504741E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.276186E+00 0.354084E-02 + local pseudopotentials : 0.575066E-03 0.737264E-05 + non-local pseudopotentials : 0.327975E+01 0.420480E-01 + hartree potentials : 0.120811E-01 0.154886E-03 + ion-ion interaction : 0.118674E+01 0.152147E-01 + structure factors : 0.100677E+00 0.129073E-02 + phase factors : 0.641346E-04 0.822238E-06 + masking and packing : 0.354738E+00 0.454792E-02 + queue fft : 0.364466E+01 0.467264E-01 + queue fft (serial) : 0.195823E+01 0.251056E-01 + queue fft (message passing): 0.137963E+01 0.176875E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.159 0.840 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.050 + alpha= 89.769 beta= 90.176 gamma= 91.748 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62482424 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088843347E+03 -0.28731E-05 0.47743E-03 + 20 -0.2088843398E+03 -0.43684E-07 0.17122E-06 + 30 -0.2088843399E+03 -0.86781E-09 0.24950E-08 + 40 -0.2088843399E+03 -0.58620E-09 0.32421E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088843399E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2248694511E+02 ( 0.46848E+00/electron) + hartree energy : 0.4593585826E+02 ( 0.95700E+00/electron) + exc-corr energy : -0.5256226046E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008465267E+03 ( -0.95641E+01/ion) + + kinetic (planewave) : 0.1481817181E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454067281E+03 ( -0.30293E+01/electron) + V_nl (planewave) : -0.4186401010E+01 ( -0.87217E-01/electron) + V_Coul (planewave) : 0.9187171651E+02 ( 0.19140E+01/electron) + V_xc. (planewave) : -0.6797336039E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8482475072E+00 + + orbital energies: + 0.6182641E+00 ( 16.824eV) + 0.6054911E+00 ( 16.476eV) + 0.5816352E+00 ( 15.827eV) + 0.5768895E+00 ( 15.698eV) + 0.5539424E+00 ( 15.074eV) + 0.5327702E+00 ( 14.498eV) + 0.5216046E+00 ( 14.194eV) + 0.5163512E+00 ( 14.051eV) + 0.4975970E+00 ( 13.540eV) + 0.4885174E+00 ( 13.293eV) + 0.4718246E+00 ( 12.839eV) + 0.4658352E+00 ( 12.676eV) + 0.4567186E+00 ( 12.428eV) + 0.4258187E+00 ( 11.587eV) + 0.4255740E+00 ( 11.581eV) + 0.4134678E+00 ( 11.251eV) + 0.4112876E+00 ( 11.192eV) + 0.3944810E+00 ( 10.734eV) + 0.3844410E+00 ( 10.461eV) + 0.3635162E+00 ( 9.892eV) + 0.3462368E+00 ( 9.422eV) + 0.3305100E+00 ( 8.994eV) + 0.3221311E+00 ( 8.766eV) + 0.3090529E+00 ( 8.410eV) + 0.3059005E+00 ( 8.324eV) + 0.2943224E+00 ( 8.009eV) + 0.2858758E+00 ( 7.779eV) + 0.2728344E+00 ( 7.424eV) + 0.2534276E+00 ( 6.896eV) + 0.2202794E+00 ( 5.994eV) + 0.2000141E+00 ( 5.443eV) + 0.1960240E+00 ( 5.334eV) + 0.1920709E+00 ( 5.227eV) + 0.1669480E+00 ( 4.543eV) + 0.1636743E+00 ( 4.454eV) + 0.1183425E+00 ( 3.220eV) + -0.5844110E-01 ( -1.590eV) + -0.8175988E-01 ( -2.225eV) + -0.1209108E+00 ( -3.290eV) + -0.1500926E+00 ( -4.084eV) + -0.1641930E+00 ( -4.468eV) + -0.1746412E+00 ( -4.752eV) + -0.1852070E+00 ( -5.040eV) + -0.2359878E+00 ( -6.422eV) + -0.2552239E+00 ( -6.945eV) + -0.2900976E+00 ( -7.894eV) + -0.3149879E+00 ( -8.571eV) + -0.4086567E+00 ( -11.120eV) + + Total PSPW energy : -0.2088843399E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305861E+01 + main loop : 0.114686E+02 + epilogue : 0.392139E-01 + total : 0.145664E+02 + cputime/step: 0.161530E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.883360E-01 0.124417E-02 + dot products : 0.220042E+01 0.309919E-01 + geodesic : 0.203491E+01 0.286607E-01 + ffm_dgemm : 0.384948E+00 0.542180E-02 + fmf_dgemm : 0.164032E+01 0.231032E-01 + m_diagonalize : 0.368400E-01 0.518873E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251646E+00 0.354431E-02 + local pseudopotentials : 0.576019E-03 0.811295E-05 + non-local pseudopotentials : 0.297830E+01 0.419479E-01 + hartree potentials : 0.111394E-01 0.156893E-03 + ion-ion interaction : 0.118790E+01 0.167310E-01 + structure factors : 0.937505E-01 0.132043E-02 + phase factors : 0.667572E-04 0.940242E-06 + masking and packing : 0.319925E+00 0.450598E-02 + queue fft : 0.326478E+01 0.459829E-01 + queue fft (serial) : 0.177520E+01 0.250028E-01 + queue fft (message passing): 0.121751E+01 0.171481E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995820515365 48.00000000000000 4.1794846346476788E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.163 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.048 + alpha= 89.757 beta= 90.138 gamma= 91.786 + omega= 729.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483879 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088835008E+03 -0.22017E-05 0.39932E-03 + 20 -0.2088835048E+03 -0.32444E-07 0.13084E-06 + 30 -0.2088835048E+03 -0.59813E-09 0.17306E-08 + 40 -0.2088835048E+03 -0.40738E-09 0.21510E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088835048E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249611804E+02 ( 0.46867E+00/electron) + hartree energy : 0.4591376267E+02 ( 0.95654E+00/electron) + exc-corr energy : -0.5256696987E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008782384E+03 ( -0.95656E+01/ion) + + kinetic (planewave) : 0.1481996177E+03 ( 0.30875E+01/electron) + V_local (planewave) : -0.1453657374E+03 ( -0.30285E+01/electron) + V_nl (planewave) : -0.4185939543E+01 ( -0.87207E-01/electron) + V_Coul (planewave) : 0.9182752535E+02 ( 0.19131E+01/electron) + V_xc. (planewave) : -0.6797934803E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482039401E+00 + + orbital energies: + 0.6177878E+00 ( 16.811eV) + 0.6054057E+00 ( 16.474eV) + 0.5817485E+00 ( 15.830eV) + 0.5767667E+00 ( 15.695eV) + 0.5540634E+00 ( 15.077eV) + 0.5333870E+00 ( 14.514eV) + 0.5216295E+00 ( 14.194eV) + 0.5163775E+00 ( 14.051eV) + 0.4971452E+00 ( 13.528eV) + 0.4883324E+00 ( 13.288eV) + 0.4715511E+00 ( 12.832eV) + 0.4657380E+00 ( 12.673eV) + 0.4569890E+00 ( 12.435eV) + 0.4261018E+00 ( 11.595eV) + 0.4258109E+00 ( 11.587eV) + 0.4133622E+00 ( 11.248eV) + 0.4116316E+00 ( 11.201eV) + 0.3947975E+00 ( 10.743eV) + 0.3846071E+00 ( 10.466eV) + 0.3632800E+00 ( 9.885eV) + 0.3465445E+00 ( 9.430eV) + 0.3305860E+00 ( 8.996eV) + 0.3227546E+00 ( 8.783eV) + 0.3096109E+00 ( 8.425eV) + 0.3058121E+00 ( 8.322eV) + 0.2938174E+00 ( 7.995eV) + 0.2864263E+00 ( 7.794eV) + 0.2733281E+00 ( 7.438eV) + 0.2533391E+00 ( 6.894eV) + 0.2207789E+00 ( 6.008eV) + 0.1995874E+00 ( 5.431eV) + 0.1965042E+00 ( 5.347eV) + 0.1926731E+00 ( 5.243eV) + 0.1668295E+00 ( 4.540eV) + 0.1637585E+00 ( 4.456eV) + 0.1189041E+00 ( 3.236eV) + -0.5899707E-01 ( -1.605eV) + -0.8154385E-01 ( -2.219eV) + -0.1210192E+00 ( -3.293eV) + -0.1502286E+00 ( -4.088eV) + -0.1635976E+00 ( -4.452eV) + -0.1749594E+00 ( -4.761eV) + -0.1852953E+00 ( -5.042eV) + -0.2361247E+00 ( -6.425eV) + -0.2549936E+00 ( -6.939eV) + -0.2897615E+00 ( -7.885eV) + -0.3145065E+00 ( -8.558eV) + -0.4086813E+00 ( -11.121eV) + + Total PSPW energy : -0.2088835048E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309362E+01 + main loop : 0.119756E+02 + epilogue : 0.383382E-01 + total : 0.151076E+02 + cputime/step: 0.166328E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.896997E-01 0.124583E-02 + dot products : 0.242797E+01 0.337218E-01 + geodesic : 0.207016E+01 0.287523E-01 + ffm_dgemm : 0.386806E+00 0.537231E-02 + fmf_dgemm : 0.164143E+01 0.227976E-01 + m_diagonalize : 0.370038E-01 0.513941E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254843E+00 0.353949E-02 + local pseudopotentials : 0.581980E-03 0.808305E-05 + non-local pseudopotentials : 0.322199E+01 0.447498E-01 + hartree potentials : 0.113666E-01 0.157870E-03 + ion-ion interaction : 0.118558E+01 0.164664E-01 + structure factors : 0.999951E-01 0.138882E-02 + phase factors : 0.629425E-04 0.874201E-06 + masking and packing : 0.332853E+00 0.462296E-02 + queue fft : 0.340856E+01 0.473411E-01 + queue fft (serial) : 0.180977E+01 0.251357E-01 + queue fft (message passing): 0.130726E+01 0.181564E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:34 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.163 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.048 + alpha= 89.757 beta= 90.138 gamma= 91.786 + omega= 729.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483879 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088836323E+03 -0.21822E-06 0.43475E-04 + 20 -0.2088836327E+03 -0.34137E-08 0.13196E-07 + 30 -0.2088836327E+03 -0.97536E-09 0.53518E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088836327E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249648114E+02 ( 0.46868E+00/electron) + hartree energy : 0.4591239375E+02 ( 0.95651E+00/electron) + exc-corr energy : -0.5256678394E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008800611E+03 ( -0.95657E+01/ion) + + kinetic (planewave) : 0.1481990574E+03 ( 0.30875E+01/electron) + V_local (planewave) : -0.1453619730E+03 ( -0.30284E+01/electron) + V_nl (planewave) : -0.4186265811E+01 ( -0.87214E-01/electron) + V_Coul (planewave) : 0.9182478750E+02 ( 0.19130E+01/electron) + V_xc. (planewave) : -0.6797912494E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482009162E+00 + + orbital energies: + 0.6177315E+00 ( 16.809eV) + 0.6054432E+00 ( 16.475eV) + 0.5817840E+00 ( 15.831eV) + 0.5768424E+00 ( 15.697eV) + 0.5540456E+00 ( 15.076eV) + 0.5333226E+00 ( 14.513eV) + 0.5217237E+00 ( 14.197eV) + 0.5164658E+00 ( 14.054eV) + 0.4972004E+00 ( 13.530eV) + 0.4883312E+00 ( 13.288eV) + 0.4715277E+00 ( 12.831eV) + 0.4657232E+00 ( 12.673eV) + 0.4569710E+00 ( 12.435eV) + 0.4261141E+00 ( 11.595eV) + 0.4258556E+00 ( 11.588eV) + 0.4133683E+00 ( 11.248eV) + 0.4116672E+00 ( 11.202eV) + 0.3948182E+00 ( 10.744eV) + 0.3845696E+00 ( 10.465eV) + 0.3632877E+00 ( 9.886eV) + 0.3465586E+00 ( 9.430eV) + 0.3305657E+00 ( 8.995eV) + 0.3227371E+00 ( 8.782eV) + 0.3096274E+00 ( 8.425eV) + 0.3057702E+00 ( 8.320eV) + 0.2938138E+00 ( 7.995eV) + 0.2864777E+00 ( 7.796eV) + 0.2732245E+00 ( 7.435eV) + 0.2533397E+00 ( 6.894eV) + 0.2207686E+00 ( 6.007eV) + 0.1996147E+00 ( 5.432eV) + 0.1965545E+00 ( 5.349eV) + 0.1926660E+00 ( 5.243eV) + 0.1667950E+00 ( 4.539eV) + 0.1637477E+00 ( 4.456eV) + 0.1188751E+00 ( 3.235eV) + -0.5898603E-01 ( -1.605eV) + -0.8143638E-01 ( -2.216eV) + -0.1210112E+00 ( -3.293eV) + -0.1502424E+00 ( -4.088eV) + -0.1636543E+00 ( -4.453eV) + -0.1749572E+00 ( -4.761eV) + -0.1853131E+00 ( -5.043eV) + -0.2361319E+00 ( -6.426eV) + -0.2550031E+00 ( -6.939eV) + -0.2897356E+00 ( -7.884eV) + -0.3145186E+00 ( -8.559eV) + -0.4086991E+00 ( -11.121eV) + + Total PSPW energy : -0.2088836327E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225796E+00 + main loop : 0.864455E+01 + epilogue : 0.387928E-01 + total : 0.890914E+01 + cputime/step: 0.163105E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.659828E-01 0.124496E-02 + dot products : 0.171621E+01 0.323814E-01 + geodesic : 0.153940E+01 0.290452E-01 + ffm_dgemm : 0.283686E+00 0.535256E-02 + fmf_dgemm : 0.118168E+01 0.222958E-01 + m_diagonalize : 0.272186E-01 0.513558E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187718E+00 0.354184E-02 + local pseudopotentials : 0.576019E-03 0.108683E-04 + non-local pseudopotentials : 0.225613E+01 0.425685E-01 + hartree potentials : 0.852394E-02 0.160829E-03 + ion-ion interaction : 0.889093E+00 0.167753E-01 + structure factors : 0.722315E-01 0.136286E-02 + phase factors : 0.672340E-04 0.126857E-05 + masking and packing : 0.239933E+00 0.452705E-02 + queue fft : 0.244532E+01 0.461381E-01 + queue fft (serial) : 0.132564E+01 0.250120E-01 + queue fft (message passing): 0.916264E+00 0.172880E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:43 2011 <<< +warning: line search wanted E= -208.886969 found E= -208.870346 Giving up search, set alpha= 0.03 + + -------- + Step 82 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06222688 5.29648868 3.28030866 + 2 Si 14.0000 4.12288857 5.50470320 7.56382094 + 3 Si 14.0000 1.06096070 9.78382950 4.39495493 + 4 Si 14.0000 4.12415475 1.01736239 6.44917468 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84313305 7.71154357 8.99278215 + 7 Mg 12.0000 4.34198240 3.08964831 1.85134746 + 8 O 8.0000 0.94815288 8.22355486 1.87593767 + 9 O 8.0000 4.23696257 2.57763703 8.96819194 + 10 O 8.0000 3.57844725 6.72091775 4.35346771 + 11 O 8.0000 1.60666820 4.08027413 6.49066189 + 12 O 8.0000 1.60662264 4.45221253 0.42408881 + 13 O 8.0000 3.57849282 6.34897935 10.42004080 + 14 O 8.0000 1.70579868 1.37572189 2.73789030 + 15 O 8.0000 3.47931677 9.42546999 8.10623931 + 16 O 8.0000 4.51829954 10.40429781 3.92040454 + 17 O 8.0000 0.66681591 0.39689407 6.92372507 + 18 O 8.0000 -0.04844468 7.33087986 5.88666285 + 19 O 8.0000 5.23356013 3.47031202 4.95746676 + 20 H 1.0000 4.66684840 7.52940024 3.06828542 + 21 H 1.0000 0.51826705 3.27179165 7.77584419 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.567 -0.162 0.843 > + a2=< -0.077 10.965 0.038 > + a3=< -1.305 -0.001 9.964 > + a= 6.623 b= 10.965 c= 10.049 + alpha= 89.760 beta= 90.147 gamma= 91.777 + omega= 729.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.162 0.843 > + a2=< -0.077 10.965 0.038 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.623 b= 10.965 c= 10.049 + alpha= 89.760 beta= 90.147 gamma= 91.777 + omega= 729.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483509 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088830049E+03 -0.35783E-06 0.61950E-04 + 20 -0.2088830056E+03 -0.49539E-08 0.20425E-07 + 30 -0.2088830056E+03 -0.85376E-09 0.78691E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088830056E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249375815E+02 ( 0.46862E+00/electron) + hartree energy : 0.4591917134E+02 ( 0.95665E+00/electron) + exc-corr energy : -0.5256573222E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008696226E+03 ( -0.95652E+01/ion) + + kinetic (planewave) : 0.1481934485E+03 ( 0.30874E+01/electron) + V_local (planewave) : -0.1453755169E+03 ( -0.30287E+01/electron) + V_nl (planewave) : -0.4184753775E+01 ( -0.87182E-01/electron) + V_Coul (planewave) : 0.9183834268E+02 ( 0.19133E+01/electron) + V_xc. (planewave) : -0.6797776244E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482135454E+00 + + orbital energies: + 0.6179052E+00 ( 16.814eV) + 0.6054214E+00 ( 16.474eV) + 0.5817038E+00 ( 15.829eV) + 0.5767784E+00 ( 15.695eV) + 0.5540541E+00 ( 15.077eV) + 0.5333239E+00 ( 14.513eV) + 0.5216193E+00 ( 14.194eV) + 0.5163335E+00 ( 14.050eV) + 0.4972425E+00 ( 13.531eV) + 0.4883698E+00 ( 13.289eV) + 0.4716409E+00 ( 12.834eV) + 0.4657645E+00 ( 12.674eV) + 0.4569276E+00 ( 12.434eV) + 0.4260309E+00 ( 11.593eV) + 0.4257120E+00 ( 11.584eV) + 0.4133853E+00 ( 11.249eV) + 0.4115273E+00 ( 11.198eV) + 0.3946986E+00 ( 10.740eV) + 0.3845817E+00 ( 10.465eV) + 0.3633247E+00 ( 9.887eV) + 0.3464605E+00 ( 9.428eV) + 0.3305709E+00 ( 8.995eV) + 0.3226149E+00 ( 8.779eV) + 0.3094610E+00 ( 8.421eV) + 0.3058590E+00 ( 8.323eV) + 0.2939512E+00 ( 7.999eV) + 0.2862925E+00 ( 7.790eV) + 0.2732377E+00 ( 7.435eV) + 0.2533449E+00 ( 6.894eV) + 0.2206607E+00 ( 6.005eV) + 0.1996882E+00 ( 5.434eV) + 0.1963654E+00 ( 5.343eV) + 0.1925383E+00 ( 5.239eV) + 0.1668828E+00 ( 4.541eV) + 0.1637370E+00 ( 4.456eV) + 0.1187825E+00 ( 3.232eV) + -0.5886116E-01 ( -1.602eV) + -0.8164632E-01 ( -2.222eV) + -0.1209985E+00 ( -3.293eV) + -0.1501980E+00 ( -4.087eV) + -0.1637383E+00 ( -4.456eV) + -0.1748819E+00 ( -4.759eV) + -0.1852742E+00 ( -5.042eV) + -0.2360939E+00 ( -6.424eV) + -0.2550570E+00 ( -6.941eV) + -0.2898629E+00 ( -7.888eV) + -0.3146295E+00 ( -8.562eV) + -0.4086722E+00 ( -11.121eV) + + Total PSPW energy : -0.2088830056E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00263 -0.00750 0.00399 ) + 2 Si ( -0.00263 0.00750 -0.00399 ) + 3 Si ( 0.01226 -0.01557 -0.00148 ) + 4 Si ( -0.01226 0.01557 0.00148 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01521 -0.01463 -0.00180 ) + 7 Mg ( 0.01521 0.01463 0.00180 ) + 8 O ( 0.01905 0.00120 -0.00661 ) + 9 O ( -0.01905 -0.00120 0.00661 ) + 10 O ( 0.00052 -0.00275 0.00440 ) + 11 O ( -0.00052 0.00275 -0.00440 ) + 12 O ( -0.00435 -0.01177 0.01109 ) + 13 O ( 0.00435 0.01177 -0.01109 ) + 14 O ( -0.01127 0.00343 -0.00650 ) + 15 O ( 0.01127 -0.00343 0.00650 ) + 16 O ( -0.02110 -0.00226 0.01948 ) + 17 O ( 0.02110 0.00226 -0.01948 ) + 18 O ( 0.02544 -0.02732 -0.03050 ) + 19 O ( -0.02544 0.02732 0.03050 ) + 20 H ( -0.00359 -0.00923 -0.01151 ) + 21 H ( 0.00359 0.00923 0.01151 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102014E+00 + |F|/nion = 0.485783E-02 + max|Fatom|= 0.482060E-01 ( 2.479eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04532 0.05152 -0.02332 ) + ( 0.07930 0.01789 -0.02928 ) + ( -0.01063 -0.02060 0.09503 ) + =================================================== + |S| = 0.14929E+00 + pressure = 0.527E-01 au + = 0.155E+02 Mbar + = 0.155E+04 GPa + = 0.153E+08 atm + + + dE/da = 0.04164 + dE/db = 0.01745 + dE/dc = 0.09726 + dE/dalpha = 0.29686 + dE/dbeta = 0.11033 + dE/dgamma = -0.53208 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305612E+01 + main loop : 0.135994E+02 + epilogue : 0.366290E-01 + total : 0.166921E+02 + cputime/step: 0.247262E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.938466E-01 0.170630E-02 + dot products : 0.202027E+01 0.367322E-01 + geodesic : 0.158906E+01 0.288920E-01 + ffm_dgemm : 0.297119E+00 0.540217E-02 + fmf_dgemm : 0.122694E+01 0.223080E-01 + m_diagonalize : 0.286305E-01 0.520554E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.195077E+00 0.354685E-02 + local pseudopotentials : 0.434518E-02 0.790032E-04 + non-local pseudopotentials : 0.268319E+01 0.487852E-01 + hartree potentials : 0.868201E-02 0.157855E-03 + ion-ion interaction : 0.184246E+01 0.334993E-01 + structure factors : 0.896745E-01 0.163044E-02 + phase factors : 0.650883E-04 0.118342E-05 + masking and packing : 0.266742E+00 0.484986E-02 + queue fft : 0.256083E+01 0.465605E-01 + queue fft (serial) : 0.138143E+01 0.251170E-01 + queue fft (message passing): 0.967015E+00 0.175821E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 82 -208.88300556 2.2D-03 0.33705 0.11455 0.00022 0.00097 6644.3 + ok ok + + Forcing step in negative mode 1 eval=-4.8D+03 grad=-1.7D-01 step= 9.0D-03 + Forcing step in negative mode 2 eval=-2.3D+01 grad= 8.6D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983872641027 48.00000000000000 1.6127358972539696E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.176 0.864 > + a2=< -0.080 10.961 0.039 > + a3=< -1.302 0.003 9.961 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.608 b= 10.962 c= 10.045 + alpha= 89.728 beta= 89.933 gamma= 91.915 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62375239 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088714936E+03 -0.16674E-03 0.32536E-01 + 20 -0.2088717915E+03 -0.23529E-05 0.97860E-05 + 30 -0.2088717960E+03 -0.48604E-07 0.12326E-06 + 40 -0.2088717962E+03 -0.99635E-09 0.22337E-08 + 50 -0.2088717962E+03 -0.56191E-09 0.30150E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088717962E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2258710482E+02 ( 0.47056E+00/electron) + hartree energy : 0.4572281505E+02 ( 0.95256E+00/electron) + exc-corr energy : -0.5259354207E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2011549931E+03 ( -0.95788E+01/ion) + + kinetic (planewave) : 0.1482944034E+03 ( 0.30895E+01/electron) + V_local (planewave) : -0.1449712727E+03 ( -0.30202E+01/electron) + V_nl (planewave) : -0.4169206765E+01 ( -0.86858E-01/electron) + V_Coul (planewave) : 0.9144563010E+02 ( 0.19051E+01/electron) + V_xc. (planewave) : -0.6801244925E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8476874089E+00 + + orbital energies: + 0.6154298E+00 ( 16.747eV) + 0.6036273E+00 ( 16.426eV) + 0.5830704E+00 ( 15.866eV) + 0.5754131E+00 ( 15.658eV) + 0.5549343E+00 ( 15.101eV) + 0.5364666E+00 ( 14.598eV) + 0.5207349E+00 ( 14.170eV) + 0.5168101E+00 ( 14.063eV) + 0.4932416E+00 ( 13.422eV) + 0.4876461E+00 ( 13.270eV) + 0.4682835E+00 ( 12.743eV) + 0.4663237E+00 ( 12.689eV) + 0.4589454E+00 ( 12.489eV) + 0.4289614E+00 ( 11.673eV) + 0.4281652E+00 ( 11.651eV) + 0.4143997E+00 ( 11.276eV) + 0.4119234E+00 ( 11.209eV) + 0.3976832E+00 ( 10.822eV) + 0.3860286E+00 ( 10.504eV) + 0.3613760E+00 ( 9.834eV) + 0.3498237E+00 ( 9.519eV) + 0.3337918E+00 ( 9.083eV) + 0.3260530E+00 ( 8.872eV) + 0.3142204E+00 ( 8.550eV) + 0.3048121E+00 ( 8.294eV) + 0.2903529E+00 ( 7.901eV) + 0.2901284E+00 ( 7.895eV) + 0.2790510E+00 ( 7.593eV) + 0.2538647E+00 ( 6.908eV) + 0.2251491E+00 ( 6.127eV) + 0.2005901E+00 ( 5.458eV) + 0.1972880E+00 ( 5.369eV) + 0.1949981E+00 ( 5.306eV) + 0.1661192E+00 ( 4.520eV) + 0.1656101E+00 ( 4.507eV) + 0.1245680E+00 ( 3.390eV) + -0.6311387E-01 ( -1.717eV) + -0.8023171E-01 ( -2.183eV) + -0.1228678E+00 ( -3.343eV) + -0.1501371E+00 ( -4.085eV) + -0.1577602E+00 ( -4.293eV) + -0.1765494E+00 ( -4.804eV) + -0.1850662E+00 ( -5.036eV) + -0.2377573E+00 ( -6.470eV) + -0.2529147E+00 ( -6.882eV) + -0.2872257E+00 ( -7.816eV) + -0.3101841E+00 ( -8.441eV) + -0.4085246E+00 ( -11.117eV) + + Total PSPW energy : -0.2088717962E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308630E+01 + main loop : 0.155058E+02 + epilogue : 0.368149E-01 + total : 0.186290E+02 + cputime/step: 0.163219E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117206E+00 0.123375E-02 + dot products : 0.315932E+01 0.332560E-01 + geodesic : 0.281803E+01 0.296635E-01 + ffm_dgemm : 0.504316E+00 0.530859E-02 + fmf_dgemm : 0.214229E+01 0.225504E-01 + m_diagonalize : 0.477204E-01 0.502320E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336554E+00 0.354267E-02 + local pseudopotentials : 0.592947E-03 0.624155E-05 + non-local pseudopotentials : 0.410086E+01 0.431670E-01 + hartree potentials : 0.153441E-01 0.161517E-03 + ion-ion interaction : 0.148278E+01 0.156082E-01 + structure factors : 0.125262E+00 0.131855E-02 + phase factors : 0.591278E-04 0.622398E-06 + masking and packing : 0.427672E+00 0.450181E-02 + queue fft : 0.443751E+01 0.467107E-01 + queue fft (serial) : 0.237157E+01 0.249639E-01 + queue fft (message passing): 0.168355E+01 0.177216E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:18 2011 <<< + Line search: + step= 0.24 grad=-5.0D-02 hess= 4.0D-01 energy= -208.871796 mode=bracket + new step= 0.06 predicted energy= -208.884531 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.562 -0.166 0.848 > + a2=< -0.077 10.964 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.619 b= 10.964 c= 10.048 + alpha= 89.752 beta= 90.092 gamma= 91.812 + omega= 728.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62455600 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088701478E+03 -0.97845E-04 0.17984E-01 + 20 -0.2088703249E+03 -0.14078E-05 0.59115E-05 + 30 -0.2088703277E+03 -0.29915E-07 0.77538E-07 + 40 -0.2088703277E+03 -0.52182E-09 0.13864E-08 + 50 -0.2088703277E+03 -0.43164E-09 0.19391E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088703277E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2251860652E+02 ( 0.46914E+00/electron) + hartree energy : 0.4585815640E+02 ( 0.95538E+00/electron) + exc-corr energy : -0.5257090573E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2009439395E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1481942376E+03 ( 0.30874E+01/electron) + V_local (planewave) : -0.1452392312E+03 ( -0.30258E+01/electron) + V_nl (planewave) : -0.4168645306E+01 ( -0.86847E-01/electron) + V_Coul (planewave) : 0.9171631281E+02 ( 0.19108E+01/electron) + V_xc. (planewave) : -0.6798406738E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8480466792E+00 + + orbital energies: + 0.6170077E+00 ( 16.790eV) + 0.6053618E+00 ( 16.473eV) + 0.5821956E+00 ( 15.842eV) + 0.5765798E+00 ( 15.690eV) + 0.5542489E+00 ( 15.082eV) + 0.5345134E+00 ( 14.545eV) + 0.5214322E+00 ( 14.189eV) + 0.5166906E+00 ( 14.060eV) + 0.4960216E+00 ( 13.498eV) + 0.4879986E+00 ( 13.279eV) + 0.4708735E+00 ( 12.813eV) + 0.4659667E+00 ( 12.680eV) + 0.4573414E+00 ( 12.445eV) + 0.4266523E+00 ( 11.610eV) + 0.4264597E+00 ( 11.605eV) + 0.4131139E+00 ( 11.241eV) + 0.4122337E+00 ( 11.218eV) + 0.3954335E+00 ( 10.760eV) + 0.3849331E+00 ( 10.475eV) + 0.3627974E+00 ( 9.872eV) + 0.3472505E+00 ( 9.449eV) + 0.3309877E+00 ( 9.007eV) + 0.3240934E+00 ( 8.819eV) + 0.3109122E+00 ( 8.460eV) + 0.3056089E+00 ( 8.316eV) + 0.2931305E+00 ( 7.977eV) + 0.2873946E+00 ( 7.820eV) + 0.2747164E+00 ( 7.475eV) + 0.2533551E+00 ( 6.894eV) + 0.2218329E+00 ( 6.036eV) + 0.1990437E+00 ( 5.416eV) + 0.1971256E+00 ( 5.364eV) + 0.1938127E+00 ( 5.274eV) + 0.1667018E+00 ( 4.536eV) + 0.1642302E+00 ( 4.469eV) + 0.1202098E+00 ( 3.271eV) + -0.6005966E-01 ( -1.634eV) + -0.8128790E-01 ( -2.212eV) + -0.1213931E+00 ( -3.303eV) + -0.1503980E+00 ( -4.093eV) + -0.1623484E+00 ( -4.418eV) + -0.1754781E+00 ( -4.775eV) + -0.1854168E+00 ( -5.045eV) + -0.2364629E+00 ( -6.435eV) + -0.2545400E+00 ( -6.926eV) + -0.2892327E+00 ( -7.870eV) + -0.3136302E+00 ( -8.534eV) + -0.4087107E+00 ( -11.122eV) + + Total PSPW energy : -0.2088703277E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306220E+01 + main loop : 0.156665E+02 + epilogue : 0.369911E-01 + total : 0.187657E+02 + cputime/step: 0.163193E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118113E+00 0.123034E-02 + dot products : 0.323507E+01 0.336987E-01 + geodesic : 0.281624E+01 0.293359E-01 + ffm_dgemm : 0.510484E+00 0.531754E-02 + fmf_dgemm : 0.215168E+01 0.224134E-01 + m_diagonalize : 0.483088E-01 0.503217E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340175E+00 0.354349E-02 + local pseudopotentials : 0.596046E-03 0.620882E-05 + non-local pseudopotentials : 0.422279E+01 0.439874E-01 + hartree potentials : 0.152521E-01 0.158876E-03 + ion-ion interaction : 0.148176E+01 0.154350E-01 + structure factors : 0.126737E+00 0.132018E-02 + phase factors : 0.631809E-04 0.658135E-06 + masking and packing : 0.428653E+00 0.446514E-02 + queue fft : 0.446425E+01 0.465026E-01 + queue fft (serial) : 0.239090E+01 0.249052E-01 + queue fft (message passing): 0.168800E+01 0.175833E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.163 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.048 + alpha= 89.758 beta= 90.133 gamma= 91.786 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62476527 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088837398E+03 -0.75757E-05 0.12186E-02 + 20 -0.2088837535E+03 -0.11400E-06 0.48034E-06 + 30 -0.2088837537E+03 -0.24118E-08 0.58406E-08 + 40 -0.2088837537E+03 -0.80566E-09 0.42090E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088837537E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249907953E+02 ( 0.46873E+00/electron) + hartree energy : 0.4590716496E+02 ( 0.95640E+00/electron) + exc-corr energy : -0.5256785425E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2008882489E+03 ( -0.95661E+01/ion) + + kinetic (planewave) : 0.1482035568E+03 ( 0.30876E+01/electron) + V_local (planewave) : -0.1453523982E+03 ( -0.30282E+01/electron) + V_nl (planewave) : -0.4185974180E+01 ( -0.87208E-01/electron) + V_Coul (planewave) : 0.9181432993E+02 ( 0.19128E+01/electron) + V_xc. (planewave) : -0.6798043485E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8481879922E+00 + + orbital energies: + 0.6177019E+00 ( 16.809eV) + 0.6053311E+00 ( 16.472eV) + 0.5817897E+00 ( 15.831eV) + 0.5767066E+00 ( 15.693eV) + 0.5540894E+00 ( 15.078eV) + 0.5334777E+00 ( 14.517eV) + 0.5215377E+00 ( 14.192eV) + 0.5163391E+00 ( 14.050eV) + 0.4969405E+00 ( 13.523eV) + 0.4882882E+00 ( 13.287eV) + 0.4714709E+00 ( 12.829eV) + 0.4657386E+00 ( 12.673eV) + 0.4570606E+00 ( 12.437eV) + 0.4261696E+00 ( 11.597eV) + 0.4258884E+00 ( 11.589eV) + 0.4133301E+00 ( 11.247eV) + 0.4116977E+00 ( 11.203eV) + 0.3948893E+00 ( 10.746eV) + 0.3846780E+00 ( 10.468eV) + 0.3632190E+00 ( 9.884eV) + 0.3466361E+00 ( 9.433eV) + 0.3306401E+00 ( 8.997eV) + 0.3229078E+00 ( 8.787eV) + 0.3097689E+00 ( 8.429eV) + 0.3058172E+00 ( 8.322eV) + 0.2936979E+00 ( 7.992eV) + 0.2865331E+00 ( 7.797eV) + 0.2735776E+00 ( 7.444eV) + 0.2533741E+00 ( 6.895eV) + 0.2209502E+00 ( 6.012eV) + 0.1994682E+00 ( 5.428eV) + 0.1965958E+00 ( 5.350eV) + 0.1928406E+00 ( 5.248eV) + 0.1668436E+00 ( 4.540eV) + 0.1637885E+00 ( 4.457eV) + 0.1191043E+00 ( 3.241eV) + -0.5912918E-01 ( -1.609eV) + -0.8153062E-01 ( -2.219eV) + -0.1210645E+00 ( -3.294eV) + -0.1502179E+00 ( -4.088eV) + -0.1633560E+00 ( -4.445eV) + -0.1750075E+00 ( -4.762eV) + -0.1852905E+00 ( -5.042eV) + -0.2361409E+00 ( -6.426eV) + -0.2549015E+00 ( -6.936eV) + -0.2896866E+00 ( -7.883eV) + -0.3143610E+00 ( -8.554eV) + -0.4086623E+00 ( -11.120eV) + + Total PSPW energy : -0.2088837537E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306118E+01 + main loop : 0.118094E+02 + epilogue : 0.366580E-01 + total : 0.149072E+02 + cputime/step: 0.155387E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.931504E-01 0.122566E-02 + dot products : 0.227757E+01 0.299680E-01 + geodesic : 0.217100E+01 0.285658E-01 + ffm_dgemm : 0.400613E+00 0.527122E-02 + fmf_dgemm : 0.165028E+01 0.217142E-01 + m_diagonalize : 0.388079E-01 0.510630E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269166E+00 0.354166E-02 + local pseudopotentials : 0.572920E-03 0.753842E-05 + non-local pseudopotentials : 0.297730E+01 0.391750E-01 + hartree potentials : 0.113490E-01 0.149328E-03 + ion-ion interaction : 0.118843E+01 0.156372E-01 + structure factors : 0.960484E-01 0.126379E-02 + phase factors : 0.627041E-04 0.825054E-06 + masking and packing : 0.337523E+00 0.444109E-02 + queue fft : 0.344781E+01 0.453660E-01 + queue fft (serial) : 0.190074E+01 0.250098E-01 + queue fft (message passing): 0.126835E+01 0.166888E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:52 2011 <<< +warning: line search wanted E= -208.884531 found E= -208.870328 Backtracked to alpha= 0.02 + + -------- + Step 83 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06222128 5.29587818 3.28153071 + 2 Si 14.0000 4.12180926 5.50443152 7.56384591 + 3 Si 14.0000 1.06078723 9.78381918 4.39484518 + 4 Si 14.0000 4.12324330 1.01649052 6.45053144 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84223378 7.70876372 8.99214197 + 7 Mg 12.0000 4.34179675 3.09154598 1.85323465 + 8 O 8.0000 0.94856168 8.22336572 1.87573596 + 9 O 8.0000 4.23546886 2.57694398 8.96964066 + 10 O 8.0000 3.57646571 6.72039857 4.35497272 + 11 O 8.0000 1.60756483 4.07991113 6.49040390 + 12 O 8.0000 1.60637187 4.45235614 0.42633595 + 13 O 8.0000 3.57765867 6.34795356 10.41904067 + 14 O 8.0000 1.70701430 1.37563662 2.73611706 + 15 O 8.0000 3.47701624 9.42467308 8.10925956 + 16 O 8.0000 4.51920808 10.40303191 3.92221405 + 17 O 8.0000 0.66482246 0.39727779 6.92316257 + 18 O 8.0000 -0.04785575 7.33082304 5.88621775 + 19 O 8.0000 5.23188629 3.46948666 4.95915888 + 20 H 1.0000 4.66271792 7.51907746 3.06101019 + 21 H 1.0000 0.52131261 3.28123224 7.78436643 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.566 -0.163 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + a= 6.622 b= 10.965 c= 10.048 + alpha= 89.758 beta= 90.133 gamma= 91.786 + omega= 729.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.163 0.844 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.048 + alpha= 89.758 beta= 90.133 gamma= 91.786 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62476527 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088837537E+03 -0.32539E-09 0.33978E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088837537E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249908044E+02 ( 0.46873E+00/electron) + hartree energy : 0.4590716595E+02 ( 0.95640E+00/electron) + exc-corr energy : -0.5256785447E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2008882489E+03 ( -0.95661E+01/ion) + + kinetic (planewave) : 0.1482035578E+03 ( 0.30876E+01/electron) + V_local (planewave) : -0.1453523995E+03 ( -0.30282E+01/electron) + V_nl (planewave) : -0.4185974655E+01 ( -0.87208E-01/electron) + V_Coul (planewave) : 0.9181433190E+02 ( 0.19128E+01/electron) + V_xc. (planewave) : -0.6798043514E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8481879870E+00 + + orbital energies: + 0.6177019E+00 ( 16.809eV) + 0.6053311E+00 ( 16.472eV) + 0.5817897E+00 ( 15.831eV) + 0.5767067E+00 ( 15.693eV) + 0.5540894E+00 ( 15.078eV) + 0.5334777E+00 ( 14.517eV) + 0.5215377E+00 ( 14.192eV) + 0.5163391E+00 ( 14.050eV) + 0.4969406E+00 ( 13.523eV) + 0.4882882E+00 ( 13.287eV) + 0.4714709E+00 ( 12.829eV) + 0.4657386E+00 ( 12.673eV) + 0.4570606E+00 ( 12.437eV) + 0.4261696E+00 ( 11.597eV) + 0.4258884E+00 ( 11.589eV) + 0.4133301E+00 ( 11.247eV) + 0.4116977E+00 ( 11.203eV) + 0.3948893E+00 ( 10.746eV) + 0.3846780E+00 ( 10.468eV) + 0.3632191E+00 ( 9.884eV) + 0.3466361E+00 ( 9.433eV) + 0.3306401E+00 ( 8.997eV) + 0.3229078E+00 ( 8.787eV) + 0.3097689E+00 ( 8.429eV) + 0.3058173E+00 ( 8.322eV) + 0.2936979E+00 ( 7.992eV) + 0.2865331E+00 ( 7.797eV) + 0.2735776E+00 ( 7.444eV) + 0.2533741E+00 ( 6.895eV) + 0.2209502E+00 ( 6.012eV) + 0.1994682E+00 ( 5.428eV) + 0.1965958E+00 ( 5.350eV) + 0.1928406E+00 ( 5.248eV) + 0.1668436E+00 ( 4.540eV) + 0.1637885E+00 ( 4.457eV) + 0.1191043E+00 ( 3.241eV) + -0.5912914E-01 ( -1.609eV) + -0.8153060E-01 ( -2.219eV) + -0.1210645E+00 ( -3.294eV) + -0.1502179E+00 ( -4.088eV) + -0.1633560E+00 ( -4.445eV) + -0.1750075E+00 ( -4.762eV) + -0.1852905E+00 ( -5.042eV) + -0.2361409E+00 ( -6.426eV) + -0.2549015E+00 ( -6.936eV) + -0.2896866E+00 ( -7.883eV) + -0.3143610E+00 ( -8.554eV) + -0.4086623E+00 ( -11.120eV) + + Total PSPW energy : -0.2088837537E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00205 -0.00737 0.00433 ) + 2 Si ( -0.00205 0.00737 -0.00433 ) + 3 Si ( 0.01219 -0.01528 -0.00188 ) + 4 Si ( -0.01219 0.01528 0.00188 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01566 -0.01403 -0.00146 ) + 7 Mg ( 0.01566 0.01403 0.00146 ) + 8 O ( 0.01906 0.00071 -0.00631 ) + 9 O ( -0.01906 -0.00071 0.00631 ) + 10 O ( 0.00170 -0.00220 0.00374 ) + 11 O ( -0.00170 0.00220 -0.00374 ) + 12 O ( -0.00446 -0.01224 0.01031 ) + 13 O ( 0.00446 0.01224 -0.01031 ) + 14 O ( -0.01209 0.00275 -0.00481 ) + 15 O ( 0.01209 -0.00275 0.00481 ) + 16 O ( -0.02169 -0.00222 0.01972 ) + 17 O ( 0.02169 0.00222 -0.01972 ) + 18 O ( 0.02491 -0.02751 -0.03011 ) + 19 O ( -0.02491 0.02751 0.03011 ) + 20 H ( -0.00349 -0.00900 -0.01162 ) + 21 H ( 0.00349 0.00900 0.01162 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.101604E+00 + |F|/nion = 0.483830E-02 + max|Fatom|= 0.477919E-01 ( 2.458eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04391 0.05111 -0.02313 ) + ( 0.07868 0.01782 -0.02912 ) + ( -0.01058 -0.02050 0.09468 ) + =================================================== + |S| = 0.14808E+00 + pressure = 0.521E-01 au + = 0.153E+02 Mbar + = 0.153E+04 GPa + = 0.151E+08 atm + + + dE/da = 0.04025 + dE/db = 0.01739 + dE/dc = 0.09688 + dE/dalpha = 0.29526 + dE/dbeta = 0.10886 + dE/dgamma = -0.52770 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224413E+00 + main loop : 0.558372E+01 + epilogue : 0.366790E-01 + total : 0.584481E+01 + cputime/step: 0.139593E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338492E-01 0.846231E-02 + dot products : 0.355645E+00 0.889112E-01 + geodesic : 0.441728E-01 0.110432E-01 + ffm_dgemm : 0.138032E-01 0.345081E-02 + fmf_dgemm : 0.410519E-01 0.102630E-01 + m_diagonalize : 0.240707E-02 0.601768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142140E-01 0.355351E-02 + local pseudopotentials : 0.459528E-02 0.114882E-02 + non-local pseudopotentials : 0.572509E+00 0.143127E+00 + hartree potentials : 0.625372E-03 0.156343E-03 + ion-ion interaction : 0.124450E+01 0.311125E+00 + structure factors : 0.325656E-01 0.814140E-02 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.437872E-01 0.109468E-01 + queue fft : 0.180763E+00 0.451908E-01 + queue fft (serial) : 0.998497E-01 0.249624E-01 + queue fft (message passing): 0.661838E-01 0.165460E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 83 -208.88375374 -7.5D-04 0.33252 0.11377 0.00034 0.00132 6702.5 + ok ok + + Forcing step in negative mode 1 eval=-2.2D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.78 + Restricting overall step due to uphill motion. alpha= 0.70 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99959567129730 48.00000000000000 4.0432870270024068E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.534 -0.193 0.883 > + a2=< -0.083 10.956 0.041 > + a3=< -1.298 0.007 9.957 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.017 0.574 0.002 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.596 b= 10.957 c= 10.041 + alpha= 89.690 beta= 89.736 gamma= 92.076 + omega= 725.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62297321 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088659443E+03 -0.19378E-03 0.33403E-01 + 20 -0.2088662909E+03 -0.26124E-05 0.11670E-04 + 30 -0.2088662957E+03 -0.44900E-07 0.11806E-06 + 40 -0.2088662958E+03 -0.82973E-09 0.19432E-08 + 50 -0.2088662958E+03 -0.64786E-09 0.30014E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088662958E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2271605376E+02 ( 0.47325E+00/electron) + hartree energy : 0.4571101156E+02 ( 0.95231E+00/electron) + exc-corr energy : -0.5262219003E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2012988108E+03 ( -0.95857E+01/ion) + + kinetic (planewave) : 0.1484188875E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1448946194E+03 ( -0.30186E+01/electron) + V_nl (planewave) : -0.4180574629E+01 ( -0.87095E-01/electron) + V_Coul (planewave) : 0.9142202311E+02 ( 0.19046E+01/electron) + V_xc. (planewave) : -0.6804966285E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8469463412E+00 + + orbital energies: + 0.6168111E+00 ( 16.784eV) + 0.6053647E+00 ( 16.473eV) + 0.5844601E+00 ( 15.904eV) + 0.5769476E+00 ( 15.700eV) + 0.5565618E+00 ( 15.145eV) + 0.5380955E+00 ( 14.642eV) + 0.5219503E+00 ( 14.203eV) + 0.5183938E+00 ( 14.106eV) + 0.4947429E+00 ( 13.463eV) + 0.4894124E+00 ( 13.318eV) + 0.4697905E+00 ( 12.784eV) + 0.4678942E+00 ( 12.732eV) + 0.4601934E+00 ( 12.523eV) + 0.4303021E+00 ( 11.709eV) + 0.4301157E+00 ( 11.704eV) + 0.4169053E+00 ( 11.345eV) + 0.4133136E+00 ( 11.247eV) + 0.3992625E+00 ( 10.865eV) + 0.3879809E+00 ( 10.558eV) + 0.3626349E+00 ( 9.868eV) + 0.3516974E+00 ( 9.570eV) + 0.3352160E+00 ( 9.122eV) + 0.3274910E+00 ( 8.912eV) + 0.3168123E+00 ( 8.621eV) + 0.3055889E+00 ( 8.316eV) + 0.2913930E+00 ( 7.929eV) + 0.2910306E+00 ( 7.919eV) + 0.2799047E+00 ( 7.617eV) + 0.2544098E+00 ( 6.923eV) + 0.2262687E+00 ( 6.157eV) + 0.2018459E+00 ( 5.493eV) + 0.1983846E+00 ( 5.398eV) + 0.1958520E+00 ( 5.329eV) + 0.1672792E+00 ( 4.552eV) + 0.1665851E+00 ( 4.533eV) + 0.1259445E+00 ( 3.427eV) + -0.6180360E-01 ( -1.682eV) + -0.7823613E-01 ( -2.129eV) + -0.1211736E+00 ( -3.297eV) + -0.1483891E+00 ( -4.038eV) + -0.1555365E+00 ( -4.232eV) + -0.1759452E+00 ( -4.788eV) + -0.1842269E+00 ( -5.013eV) + -0.2372100E+00 ( -6.455eV) + -0.2523235E+00 ( -6.866eV) + -0.2862795E+00 ( -7.790eV) + -0.3093448E+00 ( -8.418eV) + -0.4083411E+00 ( -11.112eV) + + Total PSPW energy : -0.2088662958E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308479E+01 + main loop : 0.156443E+02 + epilogue : 0.368562E-01 + total : 0.187660E+02 + cputime/step: 0.158024E+00 ( 99 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.121331E+00 0.122556E-02 + dot products : 0.325424E+01 0.328711E-01 + geodesic : 0.273494E+01 0.276257E-01 + ffm_dgemm : 0.501327E+00 0.506390E-02 + fmf_dgemm : 0.205693E+01 0.207771E-01 + m_diagonalize : 0.483053E-01 0.487932E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.350737E+00 0.354280E-02 + local pseudopotentials : 0.568151E-03 0.573890E-05 + non-local pseudopotentials : 0.420131E+01 0.424375E-01 + hartree potentials : 0.151691E-01 0.153224E-03 + ion-ion interaction : 0.148213E+01 0.149710E-01 + structure factors : 0.128030E+00 0.129323E-02 + phase factors : 0.579357E-04 0.585209E-06 + masking and packing : 0.440971E+00 0.445426E-02 + queue fft : 0.453558E+01 0.458140E-01 + queue fft (serial) : 0.244530E+01 0.247000E-01 + queue fft (message passing): 0.169930E+01 0.171646E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:17 2011 <<< + Line search: + step= 0.70 grad=-2.2D-02 hess= 6.7D-02 energy= -208.866296 mode=bracket + new step= 0.16 predicted energy= -208.885550 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995901284593 47.99999999999999 4.0987154072524845E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.170 0.853 > + a2=< -0.078 10.963 0.038 > + a3=< -1.303 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.963 c= 10.047 + alpha= 89.742 beta= 90.040 gamma= 91.853 + omega= 728.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62434270 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088696563E+03 -0.11812E-03 0.19626E-01 + 20 -0.2088698670E+03 -0.16197E-05 0.72174E-05 + 30 -0.2088698700E+03 -0.28639E-07 0.77154E-07 + 40 -0.2088698701E+03 -0.62792E-09 0.12372E-08 + 50 -0.2088698701E+03 -0.42670E-09 0.19585E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088698701E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2255017742E+02 ( 0.46980E+00/electron) + hartree energy : 0.4585106426E+02 ( 0.95523E+00/electron) + exc-corr energy : -0.5257865878E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2009844295E+03 ( -0.95707E+01/ion) + + kinetic (planewave) : 0.1482291366E+03 ( 0.30881E+01/electron) + V_local (planewave) : -0.1452142606E+03 ( -0.30253E+01/electron) + V_nl (planewave) : -0.4172722072E+01 ( -0.86932E-01/electron) + V_Coul (planewave) : 0.9170212853E+02 ( 0.19105E+01/electron) + V_xc. (planewave) : -0.6799410505E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8478694679E+00 + + orbital energies: + 0.6172738E+00 ( 16.797eV) + 0.6056624E+00 ( 16.481eV) + 0.5825823E+00 ( 15.853eV) + 0.5769331E+00 ( 15.699eV) + 0.5546260E+00 ( 15.092eV) + 0.5349105E+00 ( 14.556eV) + 0.5216778E+00 ( 14.196eV) + 0.5170263E+00 ( 14.069eV) + 0.4963111E+00 ( 13.505eV) + 0.4883891E+00 ( 13.290eV) + 0.4710891E+00 ( 12.819eV) + 0.4661989E+00 ( 12.686eV) + 0.4577553E+00 ( 12.456eV) + 0.4270652E+00 ( 11.621eV) + 0.4269125E+00 ( 11.617eV) + 0.4132842E+00 ( 11.246eV) + 0.4131731E+00 ( 11.243eV) + 0.3959207E+00 ( 10.774eV) + 0.3853923E+00 ( 10.487eV) + 0.3629960E+00 ( 9.878eV) + 0.3477015E+00 ( 9.462eV) + 0.3313144E+00 ( 9.016eV) + 0.3245419E+00 ( 8.831eV) + 0.3116185E+00 ( 8.480eV) + 0.3057564E+00 ( 8.320eV) + 0.2931570E+00 ( 7.977eV) + 0.2877610E+00 ( 7.830eV) + 0.2751049E+00 ( 7.486eV) + 0.2534812E+00 ( 6.898eV) + 0.2222342E+00 ( 6.047eV) + 0.1991889E+00 ( 5.420eV) + 0.1974944E+00 ( 5.374eV) + 0.1941974E+00 ( 5.284eV) + 0.1669169E+00 ( 4.542eV) + 0.1644244E+00 ( 4.474eV) + 0.1206305E+00 ( 3.283eV) + -0.5984916E-01 ( -1.629eV) + -0.8075654E-01 ( -2.198eV) + -0.1210160E+00 ( -3.293eV) + -0.1500232E+00 ( -4.082eV) + -0.1616822E+00 ( -4.400eV) + -0.1754139E+00 ( -4.773eV) + -0.1852540E+00 ( -5.041eV) + -0.2363352E+00 ( -6.431eV) + -0.2543317E+00 ( -6.921eV) + -0.2889396E+00 ( -7.863eV) + -0.3133369E+00 ( -8.526eV) + -0.4086761E+00 ( -11.121eV) + + Total PSPW energy : -0.2088698701E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308231E+01 + main loop : 0.154367E+02 + epilogue : 0.370991E-01 + total : 0.185561E+02 + cputime/step: 0.160799E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117606E+00 0.122506E-02 + dot products : 0.306954E+01 0.319743E-01 + geodesic : 0.284004E+01 0.295837E-01 + ffm_dgemm : 0.499834E+00 0.520661E-02 + fmf_dgemm : 0.220289E+01 0.229468E-01 + m_diagonalize : 0.482502E-01 0.502606E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339693E+00 0.353847E-02 + local pseudopotentials : 0.574827E-03 0.598778E-05 + non-local pseudopotentials : 0.408437E+01 0.425456E-01 + hartree potentials : 0.149021E-01 0.155230E-03 + ion-ion interaction : 0.148260E+01 0.154437E-01 + structure factors : 0.123371E+00 0.128511E-02 + phase factors : 0.669956E-04 0.697871E-06 + masking and packing : 0.426992E+00 0.444784E-02 + queue fft : 0.443101E+01 0.461564E-01 + queue fft (serial) : 0.239400E+01 0.249375E-01 + queue fft (message passing): 0.165622E+01 0.172522E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.165 0.847 > + a2=< -0.077 10.964 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.620 b= 10.964 c= 10.048 + alpha= 89.754 beta= 90.110 gamma= 91.803 + omega= 729.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62465944 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088692451E+03 -0.65326E-05 0.10292E-02 + 20 -0.2088692568E+03 -0.93144E-07 0.39448E-06 + 30 -0.2088692570E+03 -0.17787E-08 0.47204E-08 + 40 -0.2088692570E+03 -0.86322E-09 0.18636E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088692570E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2251413356E+02 ( 0.46904E+00/electron) + hartree energy : 0.4588365430E+02 ( 0.95591E+00/electron) + exc-corr energy : -0.5256825208E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2009122911E+03 ( -0.95673E+01/ion) + + kinetic (planewave) : 0.1481822547E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1452862032E+03 ( -0.30268E+01/electron) + V_nl (planewave) : -0.4168419620E+01 ( -0.86842E-01/electron) + V_Coul (planewave) : 0.9176730859E+02 ( 0.19118E+01/electron) + V_xc. (planewave) : -0.6798080692E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8480645769E+00 + + orbital energies: + 0.6175078E+00 ( 16.803eV) + 0.6056574E+00 ( 16.481eV) + 0.5820974E+00 ( 15.840eV) + 0.5768414E+00 ( 15.697eV) + 0.5542482E+00 ( 15.082eV) + 0.5342540E+00 ( 14.538eV) + 0.5216703E+00 ( 14.195eV) + 0.5167431E+00 ( 14.061eV) + 0.4967424E+00 ( 13.517eV) + 0.4882456E+00 ( 13.286eV) + 0.4713478E+00 ( 12.826eV) + 0.4660608E+00 ( 12.682eV) + 0.4571427E+00 ( 12.440eV) + 0.4263384E+00 ( 11.601eV) + 0.4262761E+00 ( 11.600eV) + 0.4133250E+00 ( 11.247eV) + 0.4119989E+00 ( 11.211eV) + 0.3951161E+00 ( 10.752eV) + 0.3848346E+00 ( 10.472eV) + 0.3630961E+00 ( 9.880eV) + 0.3469522E+00 ( 9.441eV) + 0.3308013E+00 ( 9.002eV) + 0.3236183E+00 ( 8.806eV) + 0.3104104E+00 ( 8.447eV) + 0.3057541E+00 ( 8.320eV) + 0.2937023E+00 ( 7.992eV) + 0.2869473E+00 ( 7.808eV) + 0.2740076E+00 ( 7.456eV) + 0.2533176E+00 ( 6.893eV) + 0.2212869E+00 ( 6.022eV) + 0.1994238E+00 ( 5.427eV) + 0.1969041E+00 ( 5.358eV) + 0.1932310E+00 ( 5.258eV) + 0.1668485E+00 ( 4.540eV) + 0.1641240E+00 ( 4.466eV) + 0.1195497E+00 ( 3.253eV) + -0.5940316E-01 ( -1.616eV) + -0.8139753E-01 ( -2.215eV) + -0.1211130E+00 ( -3.296eV) + -0.1502817E+00 ( -4.089eV) + -0.1630491E+00 ( -4.437eV) + -0.1751953E+00 ( -4.767eV) + -0.1853621E+00 ( -5.044eV) + -0.2362838E+00 ( -6.430eV) + -0.2548215E+00 ( -6.934eV) + -0.2895520E+00 ( -7.879eV) + -0.3141747E+00 ( -8.549eV) + -0.4087226E+00 ( -11.122eV) + + Total PSPW energy : -0.2088692570E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306262E+01 + main loop : 0.122343E+02 + epilogue : 0.395629E-01 + total : 0.153365E+02 + cputime/step: 0.165329E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.920005E-01 0.124325E-02 + dot products : 0.250417E+01 0.338401E-01 + geodesic : 0.222287E+01 0.300388E-01 + ffm_dgemm : 0.397888E+00 0.537686E-02 + fmf_dgemm : 0.167039E+01 0.225728E-01 + m_diagonalize : 0.385463E-01 0.520896E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262512E+00 0.354746E-02 + local pseudopotentials : 0.591040E-03 0.798702E-05 + non-local pseudopotentials : 0.324959E+01 0.439134E-01 + hartree potentials : 0.116351E-01 0.157231E-03 + ion-ion interaction : 0.118497E+01 0.160131E-01 + structure factors : 0.997183E-01 0.134755E-02 + phase factors : 0.648499E-04 0.876349E-06 + masking and packing : 0.340116E+00 0.459616E-02 + queue fft : 0.346940E+01 0.468837E-01 + queue fft (serial) : 0.184900E+01 0.249865E-01 + queue fft (message passing): 0.131874E+01 0.178208E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.162 0.842 > + a2=< -0.076 10.965 0.037 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.623 b= 10.965 c= 10.049 + alpha= 89.762 beta= 90.157 gamma= 91.769 + omega= 729.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487122 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088854885E+03 -0.34200E-05 0.48098E-03 + 20 -0.2088854948E+03 -0.52786E-07 0.23184E-06 + 30 -0.2088854949E+03 -0.94046E-09 0.24503E-08 + 40 -0.2088854949E+03 -0.65039E-09 0.30422E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088854949E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2248686212E+02 ( 0.46848E+00/electron) + hartree energy : 0.4591988317E+02 ( 0.95666E+00/electron) + exc-corr energy : -0.5256475788E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008642099E+03 ( -0.95650E+01/ion) + + kinetic (planewave) : 0.1481933818E+03 ( 0.30874E+01/electron) + V_local (planewave) : -0.1453821074E+03 ( -0.30288E+01/electron) + V_nl (planewave) : -0.4187684737E+01 ( -0.87243E-01/electron) + V_Coul (planewave) : 0.9183976634E+02 ( 0.19133E+01/electron) + V_xc. (planewave) : -0.6797649394E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482600111E+00 + + orbital energies: + 0.6178631E+00 ( 16.813eV) + 0.6052991E+00 ( 16.471eV) + 0.5816440E+00 ( 15.827eV) + 0.5766391E+00 ( 15.691eV) + 0.5539050E+00 ( 15.073eV) + 0.5329909E+00 ( 14.504eV) + 0.5214137E+00 ( 14.189eV) + 0.5162544E+00 ( 14.048eV) + 0.4970709E+00 ( 13.526eV) + 0.4882783E+00 ( 13.287eV) + 0.4714979E+00 ( 12.830eV) + 0.4657084E+00 ( 12.673eV) + 0.4568637E+00 ( 12.432eV) + 0.4259303E+00 ( 11.590eV) + 0.4257333E+00 ( 11.585eV) + 0.4133319E+00 ( 11.247eV) + 0.4114391E+00 ( 11.196eV) + 0.3946818E+00 ( 10.740eV) + 0.3844760E+00 ( 10.462eV) + 0.3632975E+00 ( 9.886eV) + 0.3463875E+00 ( 9.426eV) + 0.3305213E+00 ( 8.994eV) + 0.3225329E+00 ( 8.777eV) + 0.3093771E+00 ( 8.419eV) + 0.3057787E+00 ( 8.321eV) + 0.2938503E+00 ( 7.996eV) + 0.2861701E+00 ( 7.787eV) + 0.2732643E+00 ( 7.436eV) + 0.2533815E+00 ( 6.895eV) + 0.2206196E+00 ( 6.003eV) + 0.1995925E+00 ( 5.431eV) + 0.1963208E+00 ( 5.342eV) + 0.1924667E+00 ( 5.237eV) + 0.1667762E+00 ( 4.538eV) + 0.1637176E+00 ( 4.455eV) + 0.1187285E+00 ( 3.231eV) + -0.5898707E-01 ( -1.605eV) + -0.8172076E-01 ( -2.224eV) + -0.1210965E+00 ( -3.295eV) + -0.1502700E+00 ( -4.089eV) + -0.1637664E+00 ( -4.456eV) + -0.1749327E+00 ( -4.760eV) + -0.1852958E+00 ( -5.042eV) + -0.2361169E+00 ( -6.425eV) + -0.2550366E+00 ( -6.940eV) + -0.2898643E+00 ( -7.888eV) + -0.3146163E+00 ( -8.561eV) + -0.4086698E+00 ( -11.121eV) + + Total PSPW energy : -0.2088854949E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306032E+01 + main loop : 0.119067E+02 + epilogue : 0.376770E-01 + total : 0.150047E+02 + cputime/step: 0.167700E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.880969E-01 0.124080E-02 + dot products : 0.242373E+01 0.341370E-01 + geodesic : 0.220307E+01 0.310292E-01 + ffm_dgemm : 0.383865E+00 0.540654E-02 + fmf_dgemm : 0.166905E+01 0.235077E-01 + m_diagonalize : 0.375504E-01 0.528880E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251528E+00 0.354265E-02 + local pseudopotentials : 0.560045E-03 0.788796E-05 + non-local pseudopotentials : 0.318951E+01 0.449226E-01 + hartree potentials : 0.113597E-01 0.159996E-03 + ion-ion interaction : 0.118727E+01 0.167221E-01 + structure factors : 0.968392E-01 0.136393E-02 + phase factors : 0.669956E-04 0.943600E-06 + masking and packing : 0.320124E+00 0.450879E-02 + queue fft : 0.328749E+01 0.463026E-01 + queue fft (serial) : 0.177152E+01 0.249510E-01 + queue fft (message passing): 0.123707E+01 0.174235E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.158 0.838 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.770 beta= 90.203 gamma= 91.735 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62508348 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871774E+03 -0.30123E-05 0.45729E-03 + 20 -0.2088871827E+03 -0.43122E-07 0.19295E-06 + 30 -0.2088871828E+03 -0.94455E-09 0.23721E-08 + 40 -0.2088871828E+03 -0.66812E-09 0.31801E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088871828E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2246309959E+02 ( 0.46798E+00/electron) + hartree energy : 0.4594408088E+02 ( 0.95717E+00/electron) + exc-corr energy : -0.5255823064E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008161435E+03 ( -0.95627E+01/ion) + + kinetic (planewave) : 0.1481676682E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454370073E+03 ( -0.30299E+01/electron) + V_nl (planewave) : -0.4187550471E+01 ( -0.87241E-01/electron) + V_Coul (planewave) : 0.9188816175E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6796817257E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8483940534E+00 + + orbital energies: + 0.6177798E+00 ( 16.811eV) + 0.6051118E+00 ( 16.466eV) + 0.5813300E+00 ( 15.819eV) + 0.5766786E+00 ( 15.692eV) + 0.5536114E+00 ( 15.065eV) + 0.5326579E+00 ( 14.494eV) + 0.5214224E+00 ( 14.189eV) + 0.5161338E+00 ( 14.045eV) + 0.4974875E+00 ( 13.537eV) + 0.4882646E+00 ( 13.286eV) + 0.4716173E+00 ( 12.833eV) + 0.4655680E+00 ( 12.669eV) + 0.4564740E+00 ( 12.421eV) + 0.4254626E+00 ( 11.578eV) + 0.4252195E+00 ( 11.571eV) + 0.4132746E+00 ( 11.246eV) + 0.4108372E+00 ( 11.180eV) + 0.3941918E+00 ( 10.727eV) + 0.3840902E+00 ( 10.452eV) + 0.3633532E+00 ( 9.887eV) + 0.3458847E+00 ( 9.412eV) + 0.3302857E+00 ( 8.988eV) + 0.3218288E+00 ( 8.757eV) + 0.3084654E+00 ( 8.394eV) + 0.3057045E+00 ( 8.319eV) + 0.2942389E+00 ( 8.007eV) + 0.2856274E+00 ( 7.772eV) + 0.2725825E+00 ( 7.417eV) + 0.2533123E+00 ( 6.893eV) + 0.2199587E+00 ( 5.985eV) + 0.1998841E+00 ( 5.439eV) + 0.1956779E+00 ( 5.325eV) + 0.1918644E+00 ( 5.221eV) + 0.1667064E+00 ( 4.536eV) + 0.1635821E+00 ( 4.451eV) + 0.1179898E+00 ( 3.211eV) + -0.5864164E-01 ( -1.596eV) + -0.8216842E-01 ( -2.236eV) + -0.1211791E+00 ( -3.297eV) + -0.1503707E+00 ( -4.092eV) + -0.1646549E+00 ( -4.481eV) + -0.1747174E+00 ( -4.754eV) + -0.1853110E+00 ( -5.043eV) + -0.2361025E+00 ( -6.425eV) + -0.2553690E+00 ( -6.949eV) + -0.2902831E+00 ( -7.899eV) + -0.3151336E+00 ( -8.575eV) + -0.4086786E+00 ( -11.121eV) + + Total PSPW energy : -0.2088871828E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306622E+01 + main loop : 0.117257E+02 + epilogue : 0.380321E-01 + total : 0.148299E+02 + cputime/step: 0.162856E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.894845E-01 0.124284E-02 + dot products : 0.236294E+01 0.328186E-01 + geodesic : 0.211013E+01 0.293074E-01 + ffm_dgemm : 0.381640E+00 0.530055E-02 + fmf_dgemm : 0.159574E+01 0.221630E-01 + m_diagonalize : 0.368941E-01 0.512418E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255060E+00 0.354251E-02 + local pseudopotentials : 0.590086E-03 0.819564E-05 + non-local pseudopotentials : 0.308804E+01 0.428895E-01 + hartree potentials : 0.111043E-01 0.154227E-03 + ion-ion interaction : 0.118507E+01 0.164593E-01 + structure factors : 0.974884E-01 0.135401E-02 + phase factors : 0.669956E-04 0.930495E-06 + masking and packing : 0.323946E+00 0.449926E-02 + queue fft : 0.332689E+01 0.462069E-01 + queue fft (serial) : 0.179467E+01 0.249260E-01 + queue fft (message passing): 0.124765E+01 0.173285E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995585574656 48.00000000000001 4.4144253436684266E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.582 -0.148 0.824 > + a2=< -0.074 10.969 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.939 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.635 b= 10.969 c= 10.052 + alpha= 89.794 beta= 90.342 gamma= 91.634 + omega= 731.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62572318 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088880447E+03 -0.27524E-04 0.41276E-02 + 20 -0.2088880942E+03 -0.41173E-06 0.17962E-05 + 30 -0.2088880950E+03 -0.85689E-08 0.21625E-07 + 40 -0.2088880951E+03 -0.75006E-09 0.27215E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088880951E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2239491411E+02 ( 0.46656E+00/electron) + hartree energy : 0.4601524566E+02 ( 0.95865E+00/electron) + exc-corr energy : -0.5253785875E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.2006720476E+03 ( -0.95558E+01/ion) + + kinetic (planewave) : 0.1480877603E+03 ( 0.30852E+01/electron) + V_local (planewave) : -0.1455924393E+03 ( -0.30332E+01/electron) + V_nl (planewave) : -0.4188755422E+01 ( -0.87266E-01/electron) + V_Coul (planewave) : 0.9203049132E+02 ( 0.19173E+01/electron) + V_xc. (planewave) : -0.6794214282E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8487726869E+00 + + orbital energies: + 0.6184982E+00 ( 16.830eV) + 0.6049513E+00 ( 16.462eV) + 0.5803245E+00 ( 15.792eV) + 0.5764510E+00 ( 15.686eV) + 0.5529718E+00 ( 15.047eV) + 0.5314762E+00 ( 14.462eV) + 0.5217073E+00 ( 14.196eV) + 0.5157267E+00 ( 14.034eV) + 0.4987988E+00 ( 13.573eV) + 0.4884348E+00 ( 13.291eV) + 0.4716954E+00 ( 12.836eV) + 0.4657081E+00 ( 12.673eV) + 0.4553555E+00 ( 12.391eV) + 0.4240378E+00 ( 11.539eV) + 0.4238535E+00 ( 11.534eV) + 0.4131437E+00 ( 11.242eV) + 0.4090804E+00 ( 11.132eV) + 0.3925943E+00 ( 10.683eV) + 0.3828919E+00 ( 10.419eV) + 0.3634495E+00 ( 9.890eV) + 0.3443698E+00 ( 9.371eV) + 0.3297739E+00 ( 8.974eV) + 0.3195938E+00 ( 8.697eV) + 0.3057606E+00 ( 8.320eV) + 0.3053604E+00 ( 8.309eV) + 0.2953203E+00 ( 8.036eV) + 0.2835973E+00 ( 7.717eV) + 0.2707085E+00 ( 7.366eV) + 0.2530297E+00 ( 6.885eV) + 0.2182463E+00 ( 5.939eV) + 0.2007572E+00 ( 5.463eV) + 0.1935424E+00 ( 5.267eV) + 0.1898171E+00 ( 5.165eV) + 0.1664453E+00 ( 4.529eV) + 0.1631411E+00 ( 4.439eV) + 0.1160404E+00 ( 3.158eV) + -0.5768075E-01 ( -1.570eV) + -0.8351624E-01 ( -2.273eV) + -0.1215348E+00 ( -3.307eV) + -0.1505718E+00 ( -4.097eV) + -0.1671533E+00 ( -4.549eV) + -0.1740509E+00 ( -4.736eV) + -0.1852664E+00 ( -5.041eV) + -0.2362314E+00 ( -6.428eV) + -0.2564386E+00 ( -6.978eV) + -0.2914377E+00 ( -7.930eV) + -0.3166044E+00 ( -8.615eV) + -0.4087114E+00 ( -11.122eV) + + Total PSPW energy : -0.2088880951E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306412E+01 + main loop : 0.127886E+02 + epilogue : 0.369461E-01 + total : 0.158897E+02 + cputime/step: 0.155959E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100188E+00 0.122181E-02 + dot products : 0.253736E+01 0.309434E-01 + geodesic : 0.230457E+01 0.281045E-01 + ffm_dgemm : 0.441388E+00 0.538278E-02 + fmf_dgemm : 0.184247E+01 0.224691E-01 + m_diagonalize : 0.420408E-01 0.512693E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289173E+00 0.352650E-02 + local pseudopotentials : 0.571012E-03 0.696357E-05 + non-local pseudopotentials : 0.331456E+01 0.404215E-01 + hartree potentials : 0.125113E-01 0.152576E-03 + ion-ion interaction : 0.118070E+01 0.143988E-01 + structure factors : 0.101600E+00 0.123903E-02 + phase factors : 0.669956E-04 0.817020E-06 + masking and packing : 0.371145E+00 0.452615E-02 + queue fft : 0.376408E+01 0.459035E-01 + queue fft (serial) : 0.204621E+01 0.249538E-01 + queue fft (message passing): 0.140628E+01 0.171498E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:36 2011 <<< +warning: line search wanted E= -208.885550 found E= -208.869870 Flipped sign to alpha=-0.37 + + -------- + Step 84 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06643345 5.30364447 3.26942466 + 2 Si 14.0000 4.13360859 5.51225737 7.55739586 + 3 Si 14.0000 1.06371717 9.78852957 4.39336840 + 4 Si 14.0000 4.13632486 1.02737226 6.43345213 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.85311820 7.73485356 8.99588851 + 7 Mg 12.0000 4.34692384 3.08104827 1.83093201 + 8 O 8.0000 0.94576541 8.22918927 1.87563149 + 9 O 8.0000 4.25427663 2.58671257 8.95118903 + 10 O 8.0000 3.59611889 6.72953260 4.33840554 + 11 O 8.0000 1.60392314 4.08636923 6.48841498 + 12 O 8.0000 1.61102912 4.45370900 0.40585821 + 13 O 8.0000 3.58901292 6.36219284 10.42096232 + 14 O 8.0000 1.69901364 1.38033208 2.74788603 + 15 O 8.0000 3.50102840 9.43556976 8.07893449 + 16 O 8.0000 4.51863741 10.42246846 3.89837059 + 17 O 8.0000 0.68140462 0.39343338 6.92844994 + 18 O 8.0000 -0.05232007 7.33374572 5.89003857 + 19 O 8.0000 5.25236210 3.48215611 4.93678195 + 20 H 1.0000 4.70619078 7.61429871 3.11751243 + 21 H 1.0000 0.49385126 3.20160313 7.70930809 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.582 -0.148 0.824 > + a2=< -0.074 10.969 0.036 > + a3=< -1.308 -0.005 9.967 > + a= 6.635 b= 10.969 c= 10.052 + alpha= 89.794 beta= 90.342 gamma= 91.634 + omega= 731.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.939 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:36 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.582 -0.148 0.824 > + a2=< -0.074 10.969 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.939 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.635 b= 10.969 c= 10.052 + alpha= 89.794 beta= 90.342 gamma= 91.634 + omega= 731.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62572318 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088880951E+03 -0.34893E-09 0.37834E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088880951E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2239491396E+02 ( 0.46656E+00/electron) + hartree energy : 0.4601524550E+02 ( 0.95865E+00/electron) + exc-corr energy : -0.5253785867E+02 ( -0.10945E+01/electron) + ion-ion energy : -0.2006720476E+03 ( -0.95558E+01/ion) + + kinetic (planewave) : 0.1480877602E+03 ( 0.30852E+01/electron) + V_local (planewave) : -0.1455924388E+03 ( -0.30332E+01/electron) + V_nl (planewave) : -0.4188755709E+01 ( -0.87266E-01/electron) + V_Coul (planewave) : 0.9203049099E+02 ( 0.19173E+01/electron) + V_xc. (planewave) : -0.6794214273E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8487726877E+00 + + orbital energies: + 0.6184982E+00 ( 16.830eV) + 0.6049513E+00 ( 16.462eV) + 0.5803245E+00 ( 15.792eV) + 0.5764510E+00 ( 15.686eV) + 0.5529718E+00 ( 15.047eV) + 0.5314762E+00 ( 14.462eV) + 0.5217073E+00 ( 14.196eV) + 0.5157267E+00 ( 14.034eV) + 0.4987988E+00 ( 13.573eV) + 0.4884348E+00 ( 13.291eV) + 0.4716954E+00 ( 12.836eV) + 0.4657081E+00 ( 12.673eV) + 0.4553555E+00 ( 12.391eV) + 0.4240379E+00 ( 11.539eV) + 0.4238535E+00 ( 11.534eV) + 0.4131436E+00 ( 11.242eV) + 0.4090804E+00 ( 11.132eV) + 0.3925943E+00 ( 10.683eV) + 0.3828919E+00 ( 10.419eV) + 0.3634495E+00 ( 9.890eV) + 0.3443698E+00 ( 9.371eV) + 0.3297739E+00 ( 8.974eV) + 0.3195938E+00 ( 8.697eV) + 0.3057606E+00 ( 8.320eV) + 0.3053604E+00 ( 8.309eV) + 0.2953203E+00 ( 8.036eV) + 0.2835973E+00 ( 7.717eV) + 0.2707085E+00 ( 7.366eV) + 0.2530297E+00 ( 6.885eV) + 0.2182463E+00 ( 5.939eV) + 0.2007572E+00 ( 5.463eV) + 0.1935424E+00 ( 5.267eV) + 0.1898171E+00 ( 5.165eV) + 0.1664453E+00 ( 4.529eV) + 0.1631411E+00 ( 4.439eV) + 0.1160404E+00 ( 3.158eV) + -0.5768073E-01 ( -1.570eV) + -0.8351624E-01 ( -2.273eV) + -0.1215348E+00 ( -3.307eV) + -0.1505718E+00 ( -4.097eV) + -0.1671534E+00 ( -4.549eV) + -0.1740509E+00 ( -4.736eV) + -0.1852664E+00 ( -5.041eV) + -0.2362314E+00 ( -6.428eV) + -0.2564386E+00 ( -6.978eV) + -0.2914377E+00 ( -7.930eV) + -0.3166044E+00 ( -8.615eV) + -0.4087114E+00 ( -11.122eV) + + Total PSPW energy : -0.2088880951E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00441 -0.01105 0.00443 ) + 2 Si ( -0.00441 0.01105 -0.00443 ) + 3 Si ( 0.01198 -0.01809 0.00130 ) + 4 Si ( -0.01198 0.01809 -0.00130 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01220 -0.01863 -0.00356 ) + 7 Mg ( 0.01220 0.01863 0.00356 ) + 8 O ( 0.01567 0.00039 -0.00448 ) + 9 O ( -0.01567 -0.00039 0.00448 ) + 10 O ( 0.00445 -0.00014 0.01447 ) + 11 O ( -0.00445 0.00014 -0.01447 ) + 12 O ( -0.00341 -0.00377 0.01303 ) + 13 O ( 0.00341 0.00377 -0.01303 ) + 14 O ( -0.00277 0.00597 -0.01104 ) + 15 O ( 0.00277 -0.00597 0.01104 ) + 16 O ( -0.01049 -0.00522 0.02266 ) + 17 O ( 0.01049 0.00522 -0.02266 ) + 18 O ( 0.02541 -0.02504 -0.03901 ) + 19 O ( -0.02541 0.02504 0.03901 ) + 20 H ( -0.00653 -0.01115 -0.01027 ) + 21 H ( 0.00653 0.01115 0.01027 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.106918E+00 + |F|/nion = 0.509135E-02 + max|Fatom|= 0.528656E-01 ( 2.718eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04818 0.05345 -0.02313 ) + ( 0.08215 0.01956 -0.03056 ) + ( -0.00904 -0.02160 0.10012 ) + =================================================== + |S| = 0.15605E+00 + pressure = 0.560E-01 au + = 0.165E+02 Mbar + = 0.165E+04 GPa + = 0.162E+08 atm + + + dE/da = 0.04484 + dE/db = 0.01913 + dE/dc = 0.10230 + dE/dalpha = 0.30891 + dE/dbeta = 0.10150 + dE/dgamma = -0.55178 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224249E+00 + main loop : 0.555890E+01 + epilogue : 0.383461E-01 + total : 0.582150E+01 + cputime/step: 0.138973E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334475E-01 0.836188E-02 + dot products : 0.375505E+00 0.938763E-01 + geodesic : 0.459690E-01 0.114923E-01 + ffm_dgemm : 0.135028E-01 0.337571E-02 + fmf_dgemm : 0.417752E-01 0.104438E-01 + m_diagonalize : 0.234914E-02 0.587285E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141170E-01 0.352925E-02 + local pseudopotentials : 0.441790E-02 0.110447E-02 + non-local pseudopotentials : 0.575523E+00 0.143881E+00 + hartree potentials : 0.637293E-03 0.159323E-03 + ion-ion interaction : 0.123825E+01 0.309563E+00 + structure factors : 0.318441E-01 0.796103E-02 + phase factors : 0.684261E-04 0.171065E-04 + masking and packing : 0.452626E-01 0.113156E-01 + queue fft : 0.180812E+00 0.452030E-01 + queue fft (serial) : 0.999434E-01 0.249858E-01 + queue fft (message passing): 0.657024E-01 0.164256E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 84 -208.88809506 -4.3D-03 0.42194 0.12465 0.00429 0.02016 6806.7 + + + Forcing step in negative mode 1 eval=-2.4D+01 grad= 9.3D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.65 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99938658358995 48.00000000000000 6.1341641005441261E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.544 -0.184 0.860 > + a2=< -0.080 10.960 0.039 > + a3=< -1.301 0.003 9.960 > + reciprocal: b1=< 0.944 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.603 b= 10.960 c= 10.045 + alpha= 89.722 beta= 89.959 gamma= 91.986 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62330562 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088675752E+03 -0.28386E-03 0.48068E-01 + 20 -0.2088680888E+03 -0.39945E-05 0.17622E-04 + 30 -0.2088680962E+03 -0.73697E-07 0.18874E-06 + 40 -0.2088680964E+03 -0.15537E-08 0.32052E-08 + 50 -0.2088680964E+03 -0.73420E-09 0.16306E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088680964E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2264229719E+02 ( 0.47171E+00/electron) + hartree energy : 0.4574971424E+02 ( 0.95312E+00/electron) + exc-corr energy : -0.5260437284E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2011832075E+03 ( -0.95802E+01/ion) + + kinetic (planewave) : 0.1483416000E+03 ( 0.30905E+01/electron) + V_local (planewave) : -0.1449900831E+03 ( -0.30206E+01/electron) + V_nl (planewave) : -0.4181747268E+01 ( -0.87120E-01/electron) + V_Coul (planewave) : 0.9149942847E+02 ( 0.19062E+01/electron) + V_xc. (planewave) : -0.6802690099E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8473638063E+00 + + orbital energies: + 0.6168402E+00 ( 16.785eV) + 0.6058121E+00 ( 16.485eV) + 0.5836553E+00 ( 15.882eV) + 0.5766634E+00 ( 15.692eV) + 0.5555311E+00 ( 15.117eV) + 0.5368966E+00 ( 14.610eV) + 0.5221256E+00 ( 14.208eV) + 0.5181026E+00 ( 14.098eV) + 0.4952205E+00 ( 13.476eV) + 0.4892317E+00 ( 13.313eV) + 0.4702243E+00 ( 12.796eV) + 0.4666797E+00 ( 12.699eV) + 0.4588598E+00 ( 12.486eV) + 0.4291153E+00 ( 11.677eV) + 0.4290792E+00 ( 11.676eV) + 0.4155765E+00 ( 11.309eV) + 0.4129594E+00 ( 11.237eV) + 0.3976619E+00 ( 10.821eV) + 0.3867339E+00 ( 10.524eV) + 0.3626132E+00 ( 9.867eV) + 0.3501192E+00 ( 9.527eV) + 0.3329477E+00 ( 9.060eV) + 0.3264126E+00 ( 8.882eV) + 0.3144794E+00 ( 8.557eV) + 0.3054753E+00 ( 8.312eV) + 0.2919317E+00 ( 7.944eV) + 0.2903493E+00 ( 7.901eV) + 0.2777834E+00 ( 7.559eV) + 0.2539006E+00 ( 6.909eV) + 0.2250968E+00 ( 6.125eV) + 0.2002585E+00 ( 5.449eV) + 0.1970788E+00 ( 5.363eV) + 0.1963928E+00 ( 5.344eV) + 0.1672270E+00 ( 4.551eV) + 0.1654850E+00 ( 4.503eV) + 0.1231430E+00 ( 3.351eV) + -0.6070361E-01 ( -1.652eV) + -0.7877857E-01 ( -2.144eV) + -0.1209575E+00 ( -3.291eV) + -0.1494934E+00 ( -4.068eV) + -0.1583396E+00 ( -4.309eV) + -0.1760916E+00 ( -4.792eV) + -0.1849089E+00 ( -5.032eV) + -0.2369927E+00 ( -6.449eV) + -0.2528647E+00 ( -6.881eV) + -0.2869951E+00 ( -7.810eV) + -0.3117677E+00 ( -8.484eV) + -0.4086215E+00 ( -11.119eV) + + Total PSPW energy : -0.2088680964E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306077E+01 + main loop : 0.153741E+02 + epilogue : 0.367422E-01 + total : 0.184716E+02 + cputime/step: 0.163554E+00 ( 94 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.116086E+00 0.123495E-02 + dot products : 0.315796E+01 0.335953E-01 + geodesic : 0.287261E+01 0.305596E-01 + ffm_dgemm : 0.520566E+00 0.553794E-02 + fmf_dgemm : 0.215241E+01 0.228980E-01 + m_diagonalize : 0.498703E-01 0.530535E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332854E+00 0.354100E-02 + local pseudopotentials : 0.598907E-03 0.637136E-05 + non-local pseudopotentials : 0.403942E+01 0.429725E-01 + hartree potentials : 0.149159E-01 0.158680E-03 + ion-ion interaction : 0.148163E+01 0.157620E-01 + structure factors : 0.123638E+00 0.131530E-02 + phase factors : 0.789165E-04 0.839538E-06 + masking and packing : 0.419598E+00 0.446381E-02 + queue fft : 0.433458E+01 0.461125E-01 + queue fft (serial) : 0.232949E+01 0.247818E-01 + queue fft (message passing): 0.163695E+01 0.174144E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:01 2011 <<< + Line search: + step= 0.65 grad=-3.5D-02 hess= 1.0D-01 energy= -208.868096 mode=bracket + new step= 0.17 predicted energy= -208.891129 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995613055161 48.00000000000001 4.3869448390410071E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.157 0.834 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.240 gamma= 91.727 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507669 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088872184E+03 -0.16382E-03 0.25902E-01 + 20 -0.2088875112E+03 -0.23640E-05 0.10394E-04 + 30 -0.2088875157E+03 -0.45493E-07 0.11711E-06 + 40 -0.2088875158E+03 -0.10476E-08 0.19504E-08 + 50 -0.2088875158E+03 -0.59663E-09 0.35546E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088875158E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245702331E+02 ( 0.46785E+00/electron) + hartree energy : 0.4594558062E+02 ( 0.95720E+00/electron) + exc-corr energy : -0.5255669572E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2008084630E+03 ( -0.95623E+01/ion) + + kinetic (planewave) : 0.1481646681E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454403487E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4192257007E+01 ( -0.87339E-01/electron) + V_Coul (planewave) : 0.9189116124E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796620024E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484319939E+00 + + orbital energies: + 0.6179752E+00 ( 16.816eV) + 0.6051068E+00 ( 16.466eV) + 0.5812093E+00 ( 15.816eV) + 0.5765524E+00 ( 15.689eV) + 0.5534696E+00 ( 15.061eV) + 0.5325825E+00 ( 14.492eV) + 0.5216713E+00 ( 14.196eV) + 0.5161889E+00 ( 14.046eV) + 0.4977026E+00 ( 13.543eV) + 0.4884999E+00 ( 13.293eV) + 0.4716461E+00 ( 12.834eV) + 0.4655806E+00 ( 12.669eV) + 0.4563118E+00 ( 12.417eV) + 0.4255026E+00 ( 11.579eV) + 0.4251325E+00 ( 11.569eV) + 0.4134028E+00 ( 11.249eV) + 0.4106815E+00 ( 11.175eV) + 0.3939342E+00 ( 10.720eV) + 0.3839931E+00 ( 10.449eV) + 0.3633488E+00 ( 9.887eV) + 0.3457300E+00 ( 9.408eV) + 0.3301470E+00 ( 8.984eV) + 0.3213824E+00 ( 8.745eV) + 0.3081057E+00 ( 8.384eV) + 0.3056213E+00 ( 8.316eV) + 0.2943108E+00 ( 8.009eV) + 0.2855136E+00 ( 7.769eV) + 0.2723109E+00 ( 7.410eV) + 0.2532716E+00 ( 6.892eV) + 0.2200063E+00 ( 5.987eV) + 0.1999054E+00 ( 5.440eV) + 0.1954088E+00 ( 5.317eV) + 0.1917443E+00 ( 5.218eV) + 0.1667012E+00 ( 4.536eV) + 0.1633947E+00 ( 4.446eV) + 0.1175904E+00 ( 3.200eV) + -0.5848331E-01 ( -1.591eV) + -0.8213908E-01 ( -2.235eV) + -0.1211533E+00 ( -3.297eV) + -0.1504182E+00 ( -4.093eV) + -0.1648641E+00 ( -4.486eV) + -0.1747392E+00 ( -4.755eV) + -0.1853738E+00 ( -5.044eV) + -0.2361496E+00 ( -6.426eV) + -0.2554110E+00 ( -6.950eV) + -0.2902957E+00 ( -7.899eV) + -0.3153953E+00 ( -8.582eV) + -0.4087027E+00 ( -11.121eV) + + Total PSPW energy : -0.2088875158E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307557E+01 + main loop : 0.154273E+02 + epilogue : 0.381291E-01 + total : 0.185410E+02 + cputime/step: 0.162393E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117187E+00 0.123354E-02 + dot products : 0.314310E+01 0.330853E-01 + geodesic : 0.283273E+01 0.298182E-01 + ffm_dgemm : 0.503855E+00 0.530373E-02 + fmf_dgemm : 0.213959E+01 0.225220E-01 + m_diagonalize : 0.483046E-01 0.508469E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336479E+00 0.354188E-02 + local pseudopotentials : 0.576973E-03 0.607340E-05 + non-local pseudopotentials : 0.407633E+01 0.429087E-01 + hartree potentials : 0.151563E-01 0.159540E-03 + ion-ion interaction : 0.148199E+01 0.155999E-01 + structure factors : 0.125262E+00 0.131854E-02 + phase factors : 0.619888E-04 0.652514E-06 + masking and packing : 0.424822E+00 0.447181E-02 + queue fft : 0.442212E+01 0.465486E-01 + queue fft (serial) : 0.237973E+01 0.250498E-01 + queue fft (message passing): 0.166661E+01 0.175433E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.580 -0.150 0.827 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.633 b= 10.968 c= 10.052 + alpha= 89.789 beta= 90.316 gamma= 91.657 + omega= 731.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556138 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088878330E+03 -0.12622E-04 0.19290E-02 + 20 -0.2088878556E+03 -0.18379E-06 0.78686E-06 + 30 -0.2088878559E+03 -0.37212E-08 0.95186E-08 + 40 -0.2088878559E+03 -0.80351E-09 0.91031E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088878559E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2241034827E+02 ( 0.46688E+00/electron) + hartree energy : 0.4599762431E+02 ( 0.95828E+00/electron) + exc-corr energy : -0.5254258087E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.2007061736E+03 ( -0.95574E+01/ion) + + kinetic (planewave) : 0.1481068027E+03 ( 0.30856E+01/electron) + V_local (planewave) : -0.1455539726E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4189555826E+01 ( -0.87282E-01/electron) + V_Coul (planewave) : 0.9199524862E+02 ( 0.19166E+01/electron) + V_xc. (planewave) : -0.6794817460E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8486879207E+00 + + orbital energies: + 0.6184183E+00 ( 16.828eV) + 0.6050289E+00 ( 16.464eV) + 0.5805259E+00 ( 15.797eV) + 0.5764867E+00 ( 15.687eV) + 0.5530390E+00 ( 15.049eV) + 0.5317310E+00 ( 14.469eV) + 0.5216540E+00 ( 14.195eV) + 0.5158557E+00 ( 14.037eV) + 0.4985072E+00 ( 13.565eV) + 0.4884405E+00 ( 13.291eV) + 0.4716777E+00 ( 12.835eV) + 0.4656226E+00 ( 12.670eV) + 0.4555514E+00 ( 12.396eV) + 0.4244259E+00 ( 11.549eV) + 0.4241499E+00 ( 11.542eV) + 0.4131996E+00 ( 11.244eV) + 0.4094465E+00 ( 11.142eV) + 0.3929625E+00 ( 10.693eV) + 0.3831158E+00 ( 10.425eV) + 0.3634435E+00 ( 9.890eV) + 0.3447239E+00 ( 9.380eV) + 0.3298696E+00 ( 8.976eV) + 0.3200200E+00 ( 8.708eV) + 0.3063500E+00 ( 8.336eV) + 0.3054209E+00 ( 8.311eV) + 0.2950844E+00 ( 8.030eV) + 0.2841938E+00 ( 7.733eV) + 0.2710689E+00 ( 7.376eV) + 0.2530926E+00 ( 6.887eV) + 0.2186718E+00 ( 5.950eV) + 0.2005679E+00 ( 5.458eV) + 0.1940564E+00 ( 5.281eV) + 0.1903162E+00 ( 5.179eV) + 0.1665293E+00 ( 4.532eV) + 0.1631894E+00 ( 4.441eV) + 0.1164177E+00 ( 3.168eV) + -0.5789156E-01 ( -1.575eV) + -0.8314880E-01 ( -2.263eV) + -0.1214213E+00 ( -3.304eV) + -0.1505390E+00 ( -4.096eV) + -0.1665729E+00 ( -4.533eV) + -0.1742453E+00 ( -4.741eV) + -0.1853110E+00 ( -5.043eV) + -0.2361927E+00 ( -6.427eV) + -0.2561859E+00 ( -6.971eV) + -0.2911592E+00 ( -7.923eV) + -0.3163002E+00 ( -8.607eV) + -0.4087132E+00 ( -11.122eV) + + Total PSPW energy : -0.2088878559E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306498E+01 + main loop : 0.123885E+02 + epilogue : 0.376821E-01 + total : 0.154912E+02 + cputime/step: 0.158827E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.952632E-01 0.122132E-02 + dot products : 0.256598E+01 0.328972E-01 + geodesic : 0.215725E+01 0.276571E-01 + ffm_dgemm : 0.418773E+00 0.536889E-02 + fmf_dgemm : 0.170224E+01 0.218236E-01 + m_diagonalize : 0.405512E-01 0.519887E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275183E+00 0.352799E-02 + local pseudopotentials : 0.579834E-03 0.743377E-05 + non-local pseudopotentials : 0.333024E+01 0.426953E-01 + hartree potentials : 0.122137E-01 0.156586E-03 + ion-ion interaction : 0.118023E+01 0.151311E-01 + structure factors : 0.101577E+00 0.130227E-02 + phase factors : 0.591278E-04 0.758049E-06 + masking and packing : 0.356228E+00 0.456702E-02 + queue fft : 0.356224E+01 0.456698E-01 + queue fft (serial) : 0.192615E+01 0.246942E-01 + queue fft (message passing): 0.132929E+01 0.170422E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.585 -0.145 0.822 > + a2=< -0.073 10.969 0.036 > + a3=< -1.309 -0.006 9.967 > + reciprocal: b1=< 0.939 0.006 0.123 > + b2=< 0.012 0.573 0.002 > + b3=< -0.077 -0.003 0.620 > + lattice: a= 6.637 b= 10.970 c= 10.053 + alpha= 89.798 beta= 90.367 gamma= 91.610 + omega= 731.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1685 waves 1685 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62588510 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088865455E+03 -0.56455E-05 0.85571E-03 + 20 -0.2088865555E+03 -0.83009E-07 0.35355E-06 + 30 -0.2088865557E+03 -0.16971E-08 0.43322E-08 + 40 -0.2088865557E+03 -0.80726E-09 0.18322E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088865557E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2237970397E+02 ( 0.46624E+00/electron) + hartree energy : 0.4603119768E+02 ( 0.95898E+00/electron) + exc-corr energy : -0.5253273051E+02 ( -0.10944E+01/electron) + ion-ion energy : -0.2006379036E+03 ( -0.95542E+01/ion) + + kinetic (planewave) : 0.1480627541E+03 ( 0.30846E+01/electron) + V_local (planewave) : -0.1456260972E+03 ( -0.30339E+01/electron) + V_nl (planewave) : -0.4183776134E+01 ( -0.87162E-01/electron) + V_Coul (planewave) : 0.9206239536E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6793557214E+02 ( -0.14153E+01/electron) + Virial Coefficient : -0.8488498737E+00 + + orbital energies: + 0.6186508E+00 ( 16.834eV) + 0.6048967E+00 ( 16.460eV) + 0.5800955E+00 ( 15.785eV) + 0.5764017E+00 ( 15.685eV) + 0.5528558E+00 ( 15.044eV) + 0.5311875E+00 ( 14.454eV) + 0.5216974E+00 ( 14.196eV) + 0.5156166E+00 ( 14.031eV) + 0.4990657E+00 ( 13.580eV) + 0.4884378E+00 ( 13.291eV) + 0.4717629E+00 ( 12.837eV) + 0.4657498E+00 ( 12.674eV) + 0.4550866E+00 ( 12.384eV) + 0.4236927E+00 ( 11.529eV) + 0.4235715E+00 ( 11.526eV) + 0.4130237E+00 ( 11.239eV) + 0.4087015E+00 ( 11.121eV) + 0.3922606E+00 ( 10.674eV) + 0.3826472E+00 ( 10.412eV) + 0.3634738E+00 ( 9.891eV) + 0.3440403E+00 ( 9.362eV) + 0.3296906E+00 ( 8.971eV) + 0.3191570E+00 ( 8.685eV) + 0.3054093E+00 ( 8.311eV) + 0.3051419E+00 ( 8.303eV) + 0.2955691E+00 ( 8.043eV) + 0.2832017E+00 ( 7.706eV) + 0.2703224E+00 ( 7.356eV) + 0.2529688E+00 ( 6.884eV) + 0.2177988E+00 ( 5.927eV) + 0.2009715E+00 ( 5.469eV) + 0.1930675E+00 ( 5.254eV) + 0.1893449E+00 ( 5.152eV) + 0.1664103E+00 ( 4.528eV) + 0.1630907E+00 ( 4.438eV) + 0.1156880E+00 ( 3.148eV) + -0.5750511E-01 ( -1.565eV) + -0.8388520E-01 ( -2.283eV) + -0.1216664E+00 ( -3.311eV) + -0.1506059E+00 ( -4.098eV) + -0.1677167E+00 ( -4.564eV) + -0.1738831E+00 ( -4.732eV) + -0.1852477E+00 ( -5.041eV) + -0.2362902E+00 ( -6.430eV) + -0.2567240E+00 ( -6.986eV) + -0.2917395E+00 ( -7.939eV) + -0.3169064E+00 ( -8.624eV) + -0.4087266E+00 ( -11.122eV) + + Total PSPW energy : -0.2088865557E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304608E+01 + main loop : 0.117865E+02 + epilogue : 0.376861E-01 + total : 0.148703E+02 + cputime/step: 0.163702E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.893855E-01 0.124147E-02 + dot products : 0.241140E+01 0.334917E-01 + geodesic : 0.217421E+01 0.301974E-01 + ffm_dgemm : 0.390624E+00 0.542534E-02 + fmf_dgemm : 0.163809E+01 0.227512E-01 + m_diagonalize : 0.378997E-01 0.526385E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258910E+00 0.359598E-02 + local pseudopotentials : 0.585079E-03 0.812610E-05 + non-local pseudopotentials : 0.308452E+01 0.428405E-01 + hartree potentials : 0.115995E-01 0.161105E-03 + ion-ion interaction : 0.118395E+01 0.164437E-01 + structure factors : 0.980873E-01 0.136232E-02 + phase factors : 0.660419E-04 0.917249E-06 + masking and packing : 0.322393E+00 0.447769E-02 + queue fft : 0.331540E+01 0.460473E-01 + queue fft (serial) : 0.179436E+01 0.249217E-01 + queue fft (message passing): 0.124413E+01 0.172797E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996181988364 48.00000000000000 3.8180116362696026E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.580 -0.150 0.827 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.633 b= 10.968 c= 10.052 + alpha= 89.789 beta= 90.316 gamma= 91.657 + omega= 731.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556138 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088878869E+03 -0.46581E-05 0.75156E-03 + 20 -0.2088878953E+03 -0.66865E-07 0.29607E-06 + 30 -0.2088878954E+03 -0.13027E-08 0.32159E-08 + 40 -0.2088878954E+03 -0.62327E-09 0.14197E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088878954E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2241060212E+02 ( 0.46689E+00/electron) + hartree energy : 0.4599739520E+02 ( 0.95828E+00/electron) + exc-corr energy : -0.5254249609E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.2007066832E+03 ( -0.95575E+01/ion) + + kinetic (planewave) : 0.1481065837E+03 ( 0.30856E+01/electron) + V_local (planewave) : -0.1455529521E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4189742952E+01 ( -0.87286E-01/electron) + V_Coul (planewave) : 0.9199479041E+02 ( 0.19166E+01/electron) + V_xc. (planewave) : -0.6794807692E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8486859830E+00 + + orbital energies: + 0.6183907E+00 ( 16.827eV) + 0.6050481E+00 ( 16.464eV) + 0.5805214E+00 ( 15.797eV) + 0.5765283E+00 ( 15.688eV) + 0.5530388E+00 ( 15.049eV) + 0.5317013E+00 ( 14.468eV) + 0.5217095E+00 ( 14.197eV) + 0.5158999E+00 ( 14.038eV) + 0.4985548E+00 ( 13.566eV) + 0.4884322E+00 ( 13.291eV) + 0.4716759E+00 ( 12.835eV) + 0.4656134E+00 ( 12.670eV) + 0.4555462E+00 ( 12.396eV) + 0.4244304E+00 ( 11.549eV) + 0.4241786E+00 ( 11.543eV) + 0.4132003E+00 ( 11.244eV) + 0.4094585E+00 ( 11.142eV) + 0.3929707E+00 ( 10.693eV) + 0.3830971E+00 ( 10.425eV) + 0.3634522E+00 ( 9.890eV) + 0.3447262E+00 ( 9.381eV) + 0.3298677E+00 ( 8.976eV) + 0.3200143E+00 ( 8.708eV) + 0.3063594E+00 ( 8.337eV) + 0.3054119E+00 ( 8.311eV) + 0.2950769E+00 ( 8.030eV) + 0.2842050E+00 ( 7.734eV) + 0.2710094E+00 ( 7.375eV) + 0.2530966E+00 ( 6.887eV) + 0.2186581E+00 ( 5.950eV) + 0.2005899E+00 ( 5.458eV) + 0.1941004E+00 ( 5.282eV) + 0.1902973E+00 ( 5.178eV) + 0.1665250E+00 ( 4.531eV) + 0.1631905E+00 ( 4.441eV) + 0.1164030E+00 ( 3.168eV) + -0.5789502E-01 ( -1.575eV) + -0.8311012E-01 ( -2.262eV) + -0.1214188E+00 ( -3.304eV) + -0.1505329E+00 ( -4.096eV) + -0.1666044E+00 ( -4.534eV) + -0.1742338E+00 ( -4.741eV) + -0.1853251E+00 ( -5.043eV) + -0.2361924E+00 ( -6.427eV) + -0.2561910E+00 ( -6.971eV) + -0.2911629E+00 ( -7.923eV) + -0.3162958E+00 ( -8.607eV) + -0.4087170E+00 ( -11.122eV) + + Total PSPW energy : -0.2088878954E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307684E+01 + main loop : 0.116410E+02 + epilogue : 0.373201E-01 + total : 0.147552E+02 + cputime/step: 0.157311E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.910153E-01 0.122994E-02 + dot products : 0.234445E+01 0.316818E-01 + geodesic : 0.200552E+01 0.271016E-01 + ffm_dgemm : 0.396089E+00 0.535255E-02 + fmf_dgemm : 0.159354E+01 0.215343E-01 + m_diagonalize : 0.379806E-01 0.513251E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262438E+00 0.354646E-02 + local pseudopotentials : 0.597000E-03 0.806757E-05 + non-local pseudopotentials : 0.304012E+01 0.410827E-01 + hartree potentials : 0.113845E-01 0.153844E-03 + ion-ion interaction : 0.118895E+01 0.160669E-01 + structure factors : 0.966084E-01 0.130552E-02 + phase factors : 0.617504E-04 0.834465E-06 + masking and packing : 0.340030E+00 0.459500E-02 + queue fft : 0.338302E+01 0.457164E-01 + queue fft (serial) : 0.183592E+01 0.248098E-01 + queue fft (message passing): 0.126024E+01 0.170303E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:03:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.580 -0.150 0.827 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.633 b= 10.968 c= 10.052 + alpha= 89.789 beta= 90.316 gamma= 91.657 + omega= 731.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62556138 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088879698E+03 -0.30761E-06 0.58714E-04 + 20 -0.2088879704E+03 -0.50168E-08 0.19521E-07 + 30 -0.2088879704E+03 -0.95915E-09 0.10876E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088879704E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2241108873E+02 ( 0.46690E+00/electron) + hartree energy : 0.4599693843E+02 ( 0.95827E+00/electron) + exc-corr energy : -0.5254232202E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.2007076734E+03 ( -0.95575E+01/ion) + + kinetic (planewave) : 0.1481061306E+03 ( 0.30855E+01/electron) + V_local (planewave) : -0.1455509380E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4190105985E+01 ( -0.87294E-01/electron) + V_Coul (planewave) : 0.9199387686E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6794787474E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8486822346E+00 + + orbital energies: + 0.6183352E+00 ( 16.826eV) + 0.6050857E+00 ( 16.465eV) + 0.5805120E+00 ( 15.797eV) + 0.5766107E+00 ( 15.691eV) + 0.5530380E+00 ( 15.049eV) + 0.5316418E+00 ( 14.467eV) + 0.5218221E+00 ( 14.200eV) + 0.5159865E+00 ( 14.041eV) + 0.4986501E+00 ( 13.569eV) + 0.4884156E+00 ( 13.291eV) + 0.4716721E+00 ( 12.835eV) + 0.4655952E+00 ( 12.670eV) + 0.4555355E+00 ( 12.396eV) + 0.4244384E+00 ( 11.550eV) + 0.4242369E+00 ( 11.544eV) + 0.4132004E+00 ( 11.244eV) + 0.4094819E+00 ( 11.143eV) + 0.3929864E+00 ( 10.694eV) + 0.3830590E+00 ( 10.424eV) + 0.3634689E+00 ( 9.891eV) + 0.3447307E+00 ( 9.381eV) + 0.3298635E+00 ( 8.976eV) + 0.3200049E+00 ( 8.708eV) + 0.3063773E+00 ( 8.337eV) + 0.3053940E+00 ( 8.310eV) + 0.2950613E+00 ( 8.029eV) + 0.2842269E+00 ( 7.734eV) + 0.2708905E+00 ( 7.371eV) + 0.2531046E+00 ( 6.887eV) + 0.2186308E+00 ( 5.949eV) + 0.2006335E+00 ( 5.460eV) + 0.1941889E+00 ( 5.284eV) + 0.1902607E+00 ( 5.177eV) + 0.1665169E+00 ( 4.531eV) + 0.1631932E+00 ( 4.441eV) + 0.1163740E+00 ( 3.167eV) + -0.5790279E-01 ( -1.576eV) + -0.8303334E-01 ( -2.259eV) + -0.1214145E+00 ( -3.304eV) + -0.1505216E+00 ( -4.096eV) + -0.1666687E+00 ( -4.535eV) + -0.1742104E+00 ( -4.741eV) + -0.1853528E+00 ( -5.044eV) + -0.2361929E+00 ( -6.427eV) + -0.2561998E+00 ( -6.972eV) + -0.2911706E+00 ( -7.923eV) + -0.3162878E+00 ( -8.607eV) + -0.4087244E+00 ( -11.122eV) + + Total PSPW energy : -0.2088879704E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224994E+00 + main loop : 0.872941E+01 + epilogue : 0.373008E-01 + total : 0.899170E+01 + cputime/step: 0.161656E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.671244E-01 0.124304E-02 + dot products : 0.176593E+01 0.327024E-01 + geodesic : 0.157437E+01 0.291550E-01 + ffm_dgemm : 0.298129E+00 0.552091E-02 + fmf_dgemm : 0.119594E+01 0.221471E-01 + m_diagonalize : 0.282013E-01 0.522247E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191157E+00 0.353995E-02 + local pseudopotentials : 0.603914E-03 0.111836E-04 + non-local pseudopotentials : 0.224903E+01 0.416486E-01 + hartree potentials : 0.858426E-02 0.158968E-03 + ion-ion interaction : 0.889183E+00 0.164664E-01 + structure factors : 0.729115E-01 0.135021E-02 + phase factors : 0.638962E-04 0.118326E-05 + masking and packing : 0.249686E+00 0.462382E-02 + queue fft : 0.247974E+01 0.459211E-01 + queue fft (serial) : 0.134180E+01 0.248481E-01 + queue fft (message passing): 0.924774E+00 0.171254E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:13 2011 <<< +warning: line search wanted E= -208.891129 found E= -208.887516 Giving up search, set alpha= 0.02 + + -------- + Step 85 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06603540 5.30314102 3.27019224 + 2 Si 14.0000 4.13275521 5.51153898 7.55772487 + 3 Si 14.0000 1.06364319 9.78808389 4.39338437 + 4 Si 14.0000 4.13514742 1.02659611 6.43453274 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.85209616 7.73275312 8.99553306 + 7 Mg 12.0000 4.34669446 3.08192687 1.83238405 + 8 O 8.0000 0.94605750 8.22882181 1.87557594 + 9 O 8.0000 4.25273312 2.58585818 8.95234117 + 10 O 8.0000 3.59455793 6.72886599 4.33930594 + 11 O 8.0000 1.60423268 4.08581401 6.48861117 + 12 O 8.0000 1.61074698 4.45358189 0.40732140 + 13 O 8.0000 3.58804363 6.36109810 10.42059571 + 14 O 8.0000 1.69951726 1.38000256 2.74679029 + 15 O 8.0000 3.49927335 9.43467744 8.08112682 + 16 O 8.0000 4.51853919 10.42101216 3.89995057 + 17 O 8.0000 0.68025142 0.39366783 6.92796655 + 18 O 8.0000 -0.05190433 7.33348412 5.88973080 + 19 O 8.0000 5.25069494 3.48119587 4.93818631 + 20 H 1.0000 4.70283618 7.60702429 3.11303342 + 21 H 1.0000 0.49595444 3.20765571 7.71488369 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.581 -0.149 0.825 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.967 > + a= 6.634 b= 10.969 c= 10.052 + alpha= 89.791 beta= 90.329 gamma= 91.645 + omega= 731.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.939 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:03:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.581 -0.149 0.825 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.939 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.634 b= 10.969 c= 10.052 + alpha= 89.791 beta= 90.329 gamma= 91.645 + omega= 731.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62564227 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871113E+03 -0.63086E-06 0.97264E-04 + 20 -0.2088871125E+03 -0.94660E-08 0.38406E-07 + 30 -0.2088871125E+03 -0.78568E-09 0.21747E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088871125E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2240267334E+02 ( 0.46672E+00/electron) + hartree energy : 0.4600554990E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5254002933E+02 ( -0.10946E+01/electron) + ion-ion energy : -0.2006891127E+03 ( -0.95566E+01/ion) + + kinetic (planewave) : 0.1480943479E+03 ( 0.30853E+01/electron) + V_local (planewave) : -0.1455707364E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4187131884E+01 ( -0.87232E-01/electron) + V_Coul (planewave) : 0.9201109981E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6794490607E+02 ( -0.14155E+01/electron) + Virial Coefficient : -0.8487270199E+00 + + orbital energies: + 0.6184929E+00 ( 16.830eV) + 0.6050040E+00 ( 16.463eV) + 0.5804125E+00 ( 15.794eV) + 0.5764641E+00 ( 15.687eV) + 0.5529771E+00 ( 15.047eV) + 0.5315852E+00 ( 14.465eV) + 0.5216475E+00 ( 14.195eV) + 0.5157970E+00 ( 14.036eV) + 0.4986385E+00 ( 13.569eV) + 0.4884344E+00 ( 13.291eV) + 0.4717143E+00 ( 12.836eV) + 0.4656366E+00 ( 12.671eV) + 0.4554189E+00 ( 12.393eV) + 0.4242544E+00 ( 11.545eV) + 0.4240002E+00 ( 11.538eV) + 0.4131545E+00 ( 11.243eV) + 0.4092557E+00 ( 11.137eV) + 0.3927956E+00 ( 10.689eV) + 0.3829924E+00 ( 10.422eV) + 0.3634587E+00 ( 9.890eV) + 0.3445562E+00 ( 9.376eV) + 0.3298261E+00 ( 8.975eV) + 0.3197959E+00 ( 8.702eV) + 0.3060760E+00 ( 8.329eV) + 0.3054130E+00 ( 8.311eV) + 0.2952084E+00 ( 8.033eV) + 0.2839950E+00 ( 7.728eV) + 0.2708699E+00 ( 7.371eV) + 0.2530615E+00 ( 6.886eV) + 0.2184454E+00 ( 5.944eV) + 0.2006767E+00 ( 5.461eV) + 0.1938287E+00 ( 5.274eV) + 0.1900802E+00 ( 5.172eV) + 0.1665109E+00 ( 4.531eV) + 0.1631595E+00 ( 4.440eV) + 0.1162342E+00 ( 3.163eV) + -0.5780302E-01 ( -1.573eV) + -0.8333069E-01 ( -2.268eV) + -0.1214821E+00 ( -3.306eV) + -0.1505610E+00 ( -4.097eV) + -0.1668603E+00 ( -4.541eV) + -0.1741655E+00 ( -4.739eV) + -0.1853049E+00 ( -5.042eV) + -0.2362157E+00 ( -6.428eV) + -0.2563266E+00 ( -6.975eV) + -0.2913111E+00 ( -7.927eV) + -0.3164536E+00 ( -8.611eV) + -0.4087210E+00 ( -11.122eV) + + Total PSPW energy : -0.2088871125E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00408 -0.01092 0.00455 ) + 2 Si ( -0.00408 0.01092 -0.00455 ) + 3 Si ( 0.01198 -0.01777 0.00103 ) + 4 Si ( -0.01198 0.01777 -0.00103 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01240 -0.01822 -0.00341 ) + 7 Mg ( 0.01240 0.01822 0.00341 ) + 8 O ( 0.01571 0.00005 -0.00429 ) + 9 O ( -0.01571 -0.00005 0.00429 ) + 10 O ( 0.00731 -0.00022 0.01322 ) + 11 O ( -0.00731 0.00022 -0.01322 ) + 12 O ( -0.00305 -0.00419 0.01248 ) + 13 O ( 0.00305 0.00419 -0.01248 ) + 14 O ( -0.00285 0.00569 -0.01000 ) + 15 O ( 0.00285 -0.00569 0.01000 ) + 16 O ( -0.01084 -0.00505 0.02302 ) + 17 O ( 0.01084 0.00505 -0.02302 ) + 18 O ( 0.02618 -0.02513 -0.03931 ) + 19 O ( -0.02618 0.02513 0.03931 ) + 20 H ( -0.00658 -0.01102 -0.01035 ) + 21 H ( 0.00658 0.01102 0.01035 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.107128E+00 + |F|/nion = 0.510134E-02 + max|Fatom|= 0.535011E-01 ( 2.751eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04883 0.05291 -0.02371 ) + ( 0.08128 0.01925 -0.03033 ) + ( -0.00989 -0.02147 0.09984 ) + =================================================== + |S| = 0.15547E+00 + pressure = 0.560E-01 au + = 0.165E+02 Mbar + = 0.165E+04 GPa + = 0.163E+08 atm + + + dE/da = 0.04539 + dE/db = 0.01882 + dE/dc = 0.10209 + dE/dalpha = 0.30682 + dE/dbeta = 0.10763 + dE/dgamma = -0.54608 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305840E+01 + main loop : 0.144100E+02 + epilogue : 0.382700E-01 + total : 0.175067E+02 + cputime/step: 0.244237E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.100033E+00 0.169548E-02 + dot products : 0.239663E+01 0.406208E-01 + geodesic : 0.172094E+01 0.291685E-01 + ffm_dgemm : 0.324299E+00 0.549659E-02 + fmf_dgemm : 0.130093E+01 0.220497E-01 + m_diagonalize : 0.311494E-01 0.527956E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.209592E+00 0.355241E-02 + local pseudopotentials : 0.445104E-02 0.754413E-04 + non-local pseudopotentials : 0.307417E+01 0.521045E-01 + hartree potentials : 0.909328E-02 0.154123E-03 + ion-ion interaction : 0.184197E+01 0.312199E-01 + structure factors : 0.950322E-01 0.161072E-02 + phase factors : 0.610352E-04 0.103449E-05 + masking and packing : 0.294507E+00 0.499164E-02 + queue fft : 0.274646E+01 0.465502E-01 + queue fft (serial) : 0.147918E+01 0.250708E-01 + queue fft (message passing): 0.103206E+01 0.174926E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:31 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 85 -208.88711251 9.8D-04 0.42594 0.12434 0.00031 0.00128 6915.3 + ok ok + + Forcing step in negative mode 1 eval=-2.6D+01 grad= 9.3D-02 step=-9.0D-03 Restricting overall step due to large component. alpha= 0.61 + Restricting overall step due to uphill motion. alpha= 0.31 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:03:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99959107836702 47.99999999999999 4.0892163298167361E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.560 -0.167 0.842 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.965 c= 10.049 + alpha= 89.757 beta= 90.150 gamma= 91.822 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62426803 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088656516E+03 -0.90977E-04 0.15603E-01 + 20 -0.2088658120E+03 -0.12105E-05 0.54534E-05 + 30 -0.2088658142E+03 -0.21703E-07 0.54119E-07 + 40 -0.2088658143E+03 -0.80045E-09 0.94742E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088658143E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2252273739E+02 ( 0.46922E+00/electron) + hartree energy : 0.4587976216E+02 ( 0.95583E+00/electron) + exc-corr energy : -0.5257493819E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2009232648E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1482094679E+03 ( 0.30877E+01/electron) + V_local (planewave) : -0.1452803812E+03 ( -0.30267E+01/electron) + V_nl (planewave) : -0.4176460136E+01 ( -0.87010E-01/electron) + V_Coul (planewave) : 0.9175952432E+02 ( 0.19117E+01/electron) + V_xc. (planewave) : -0.6798941350E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8480344225E+00 + + orbital energies: + 0.6172012E+00 ( 16.795eV) + 0.6056746E+00 ( 16.481eV) + 0.5823609E+00 ( 15.847eV) + 0.5768760E+00 ( 15.698eV) + 0.5544350E+00 ( 15.087eV) + 0.5345274E+00 ( 14.545eV) + 0.5223061E+00 ( 14.213eV) + 0.5169840E+00 ( 14.068eV) + 0.4966378E+00 ( 13.514eV) + 0.4882888E+00 ( 13.287eV) + 0.4712473E+00 ( 12.823eV) + 0.4653434E+00 ( 12.663eV) + 0.4574991E+00 ( 12.449eV) + 0.4272370E+00 ( 11.626eV) + 0.4265874E+00 ( 11.608eV) + 0.4134102E+00 ( 11.250eV) + 0.4126553E+00 ( 11.229eV) + 0.3954890E+00 ( 10.762eV) + 0.3854148E+00 ( 10.488eV) + 0.3631134E+00 ( 9.881eV) + 0.3477033E+00 ( 9.462eV) + 0.3306320E+00 ( 8.997eV) + 0.3235365E+00 ( 8.804eV) + 0.3114324E+00 ( 8.475eV) + 0.3059557E+00 ( 8.326eV) + 0.2931011E+00 ( 7.976eV) + 0.2879212E+00 ( 7.835eV) + 0.2735165E+00 ( 7.443eV) + 0.2530582E+00 ( 6.886eV) + 0.2221349E+00 ( 6.045eV) + 0.1993698E+00 ( 5.425eV) + 0.1972478E+00 ( 5.367eV) + 0.1940828E+00 ( 5.281eV) + 0.1664123E+00 ( 4.528eV) + 0.1629451E+00 ( 4.434eV) + 0.1187359E+00 ( 3.231eV) + -0.5937173E-01 ( -1.616eV) + -0.8060484E-01 ( -2.193eV) + -0.1210451E+00 ( -3.294eV) + -0.1501047E+00 ( -4.085eV) + -0.1623605E+00 ( -4.418eV) + -0.1757964E+00 ( -4.784eV) + -0.1863020E+00 ( -5.070eV) + -0.2362793E+00 ( -6.430eV) + -0.2546340E+00 ( -6.929eV) + -0.2892280E+00 ( -7.870eV) + -0.3145254E+00 ( -8.559eV) + -0.4094537E+00 ( -11.142eV) + + Total PSPW energy : -0.2088658143E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307652E+01 + main loop : 0.146070E+02 + epilogue : 0.375428E-01 + total : 0.177211E+02 + cputime/step: 0.165989E+00 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.108271E+00 0.123036E-02 + dot products : 0.311253E+01 0.353696E-01 + geodesic : 0.270465E+01 0.307347E-01 + ffm_dgemm : 0.488087E+00 0.554645E-02 + fmf_dgemm : 0.212696E+01 0.241700E-01 + m_diagonalize : 0.464482E-01 0.527821E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.311343E+00 0.353799E-02 + local pseudopotentials : 0.590086E-03 0.670552E-05 + non-local pseudopotentials : 0.403116E+01 0.458086E-01 + hartree potentials : 0.138569E-01 0.157465E-03 + ion-ion interaction : 0.118508E+01 0.134668E-01 + structure factors : 0.111060E+00 0.126204E-02 + phase factors : 0.767708E-04 0.872395E-06 + masking and packing : 0.404491E+00 0.459649E-02 + queue fft : 0.415605E+01 0.472279E-01 + queue fft (serial) : 0.220492E+01 0.250560E-01 + queue fft (message passing): 0.158690E+01 0.180330E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:48 2011 <<< + Line search: + step= 0.31 grad=-4.3D-02 hess= 3.6D-01 energy= -208.865814 mode=bracket + new step= 0.06 predicted energy= -208.888355 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:03:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.577 -0.152 0.828 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.631 b= 10.968 c= 10.051 + alpha= 89.785 beta= 90.295 gamma= 91.679 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62538068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088879886E+03 -0.67222E-04 0.10260E-01 + 20 -0.2088881067E+03 -0.91170E-06 0.41144E-05 + 30 -0.2088881084E+03 -0.16440E-07 0.42176E-07 + 40 -0.2088881084E+03 -0.90537E-09 0.66761E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088881084E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2242407191E+02 ( 0.46717E+00/electron) + hartree energy : 0.4598543651E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5254775040E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007337970E+03 ( -0.95588E+01/ion) + + kinetic (planewave) : 0.1481292055E+03 ( 0.30860E+01/electron) + V_local (planewave) : -0.1455285344E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4192668669E+01 ( -0.87347E-01/electron) + V_Coul (planewave) : 0.9197087302E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6795480356E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8486181585E+00 + + orbital energies: + 0.6182157E+00 ( 16.823eV) + 0.6050201E+00 ( 16.464eV) + 0.5807772E+00 ( 15.804eV) + 0.5765344E+00 ( 15.688eV) + 0.5531757E+00 ( 15.053eV) + 0.5320091E+00 ( 14.477eV) + 0.5216943E+00 ( 14.196eV) + 0.5159646E+00 ( 14.040eV) + 0.4982511E+00 ( 13.558eV) + 0.4883750E+00 ( 13.289eV) + 0.4716965E+00 ( 12.836eV) + 0.4654709E+00 ( 12.666eV) + 0.4558001E+00 ( 12.403eV) + 0.4248440E+00 ( 11.561eV) + 0.4244369E+00 ( 11.550eV) + 0.4132673E+00 ( 11.246eV) + 0.4098332E+00 ( 11.152eV) + 0.3933088E+00 ( 10.703eV) + 0.3834702E+00 ( 10.435eV) + 0.3634123E+00 ( 9.889eV) + 0.3450814E+00 ( 9.390eV) + 0.3299562E+00 ( 8.979eV) + 0.3203560E+00 ( 8.717eV) + 0.3071021E+00 ( 8.357eV) + 0.3055839E+00 ( 8.315eV) + 0.2947666E+00 ( 8.021eV) + 0.2846612E+00 ( 7.746eV) + 0.2712731E+00 ( 7.382eV) + 0.2530920E+00 ( 6.887eV) + 0.2191013E+00 ( 5.962eV) + 0.2004337E+00 ( 5.454eV) + 0.1945660E+00 ( 5.294eV) + 0.1908267E+00 ( 5.193eV) + 0.1664957E+00 ( 4.531eV) + 0.1630274E+00 ( 4.436eV) + 0.1166184E+00 ( 3.173eV) + -0.5806105E-01 ( -1.580eV) + -0.8276673E-01 ( -2.252eV) + -0.1213272E+00 ( -3.302eV) + -0.1504618E+00 ( -4.094eV) + -0.1660002E+00 ( -4.517eV) + -0.1744725E+00 ( -4.748eV) + -0.1854966E+00 ( -5.048eV) + -0.2361154E+00 ( -6.425eV) + -0.2559555E+00 ( -6.965eV) + -0.2909175E+00 ( -7.916eV) + -0.3160584E+00 ( -8.600eV) + -0.4088304E+00 ( -11.125eV) + + Total PSPW energy : -0.2088881084E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306243E+01 + main loop : 0.138466E+02 + epilogue : 0.379491E-01 + total : 0.169470E+02 + cputime/step: 0.162902E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104855E+00 0.123359E-02 + dot products : 0.287923E+01 0.338733E-01 + geodesic : 0.261330E+01 0.307447E-01 + ffm_dgemm : 0.468831E+00 0.551565E-02 + fmf_dgemm : 0.197396E+01 0.232231E-01 + m_diagonalize : 0.454655E-01 0.534888E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.301240E+00 0.354400E-02 + local pseudopotentials : 0.613213E-03 0.721427E-05 + non-local pseudopotentials : 0.369630E+01 0.434858E-01 + hartree potentials : 0.136507E-01 0.160596E-03 + ion-ion interaction : 0.118661E+01 0.139601E-01 + structure factors : 0.106134E+00 0.124863E-02 + phase factors : 0.708103E-04 0.833063E-06 + masking and packing : 0.384204E+00 0.452005E-02 + queue fft : 0.396601E+01 0.466589E-01 + queue fft (serial) : 0.212813E+01 0.250368E-01 + queue fft (message passing): 0.149833E+01 0.176274E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:05 2011 <<< + + -------- + Step 86 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06420140 5.30123645 3.27231400 + 2 Si 14.0000 4.13080672 5.50993736 7.55843526 + 3 Si 14.0000 1.06442775 9.78624741 4.39373008 + 4 Si 14.0000 4.13058037 1.02492641 6.43701919 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84867159 7.72631174 8.99404244 + 7 Mg 12.0000 4.34633653 3.08486208 1.83670682 + 8 O 8.0000 0.94767687 8.22779735 1.87508181 + 9 O 8.0000 4.24733126 2.58337646 8.95566746 + 10 O 8.0000 3.59108506 6.72663370 4.34153543 + 11 O 8.0000 1.60392307 4.08454012 6.48921384 + 12 O 8.0000 1.61004391 4.45297651 0.41162621 + 13 O 8.0000 3.58496422 6.35819730 10.41912306 + 14 O 8.0000 1.70111581 1.37883360 2.74323001 + 15 O 8.0000 3.49389231 9.43234021 8.08751926 + 16 O 8.0000 4.51840193 10.41655990 3.90492549 + 17 O 8.0000 0.67660620 0.39461391 6.92582377 + 18 O 8.0000 -0.04956269 7.33258236 5.88796968 + 19 O 8.0000 5.24457082 3.47859146 4.94277958 + 20 H 1.0000 4.69109322 7.58520887 3.10024993 + 21 H 1.0000 0.50391491 3.22596495 7.73049934 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.577 -0.152 0.828 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.966 > + a= 6.631 b= 10.968 c= 10.051 + alpha= 89.785 beta= 90.295 gamma= 91.679 + omega= 730.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:05 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.577 -0.152 0.828 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.631 b= 10.968 c= 10.051 + alpha= 89.785 beta= 90.295 gamma= 91.679 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62538068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088881084E+03 -0.37386E-09 0.37085E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088881084E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2242407153E+02 ( 0.46717E+00/electron) + hartree energy : 0.4598543611E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5254775033E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007337970E+03 ( -0.95588E+01/ion) + + kinetic (planewave) : 0.1481292043E+03 ( 0.30860E+01/electron) + V_local (planewave) : -0.1455285338E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4192667707E+01 ( -0.87347E-01/electron) + V_Coul (planewave) : 0.9197087222E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6795480348E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8486181599E+00 + + orbital energies: + 0.6182157E+00 ( 16.823eV) + 0.6050201E+00 ( 16.464eV) + 0.5807772E+00 ( 15.804eV) + 0.5765344E+00 ( 15.688eV) + 0.5531757E+00 ( 15.053eV) + 0.5320091E+00 ( 14.477eV) + 0.5216943E+00 ( 14.196eV) + 0.5159646E+00 ( 14.040eV) + 0.4982511E+00 ( 13.558eV) + 0.4883750E+00 ( 13.289eV) + 0.4716965E+00 ( 12.836eV) + 0.4654709E+00 ( 12.666eV) + 0.4558001E+00 ( 12.403eV) + 0.4248440E+00 ( 11.561eV) + 0.4244369E+00 ( 11.550eV) + 0.4132673E+00 ( 11.246eV) + 0.4098332E+00 ( 11.152eV) + 0.3933088E+00 ( 10.703eV) + 0.3834702E+00 ( 10.435eV) + 0.3634123E+00 ( 9.889eV) + 0.3450814E+00 ( 9.390eV) + 0.3299562E+00 ( 8.979eV) + 0.3203559E+00 ( 8.717eV) + 0.3071021E+00 ( 8.357eV) + 0.3055839E+00 ( 8.315eV) + 0.2947666E+00 ( 8.021eV) + 0.2846612E+00 ( 7.746eV) + 0.2712731E+00 ( 7.382eV) + 0.2530920E+00 ( 6.887eV) + 0.2191013E+00 ( 5.962eV) + 0.2004337E+00 ( 5.454eV) + 0.1945659E+00 ( 5.294eV) + 0.1908267E+00 ( 5.193eV) + 0.1664957E+00 ( 4.531eV) + 0.1630274E+00 ( 4.436eV) + 0.1166184E+00 ( 3.173eV) + -0.5806104E-01 ( -1.580eV) + -0.8276672E-01 ( -2.252eV) + -0.1213272E+00 ( -3.302eV) + -0.1504618E+00 ( -4.094eV) + -0.1660002E+00 ( -4.517eV) + -0.1744725E+00 ( -4.748eV) + -0.1854966E+00 ( -5.048eV) + -0.2361154E+00 ( -6.425eV) + -0.2559556E+00 ( -6.965eV) + -0.2909175E+00 ( -7.916eV) + -0.3160584E+00 ( -8.600eV) + -0.4088304E+00 ( -11.125eV) + + Total PSPW energy : -0.2088881084E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00366 -0.01039 0.00486 ) + 2 Si ( -0.00366 0.01039 -0.00486 ) + 3 Si ( 0.01152 -0.01674 -0.00008 ) + 4 Si ( -0.01152 0.01674 0.00008 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01285 -0.01698 -0.00291 ) + 7 Mg ( 0.01285 0.01698 0.00291 ) + 8 O ( 0.01523 -0.00080 -0.00328 ) + 9 O ( -0.01523 0.00080 0.00328 ) + 10 O ( 0.00787 -0.00009 0.01273 ) + 11 O ( -0.00787 0.00009 -0.01273 ) + 12 O ( -0.00300 -0.00511 0.01127 ) + 13 O ( 0.00300 0.00511 -0.01127 ) + 14 O ( -0.00357 0.00486 -0.00664 ) + 15 O ( 0.00357 -0.00486 0.00664 ) + 16 O ( -0.01193 -0.00442 0.02353 ) + 17 O ( 0.01193 0.00442 -0.02353 ) + 18 O ( 0.02512 -0.02497 -0.03819 ) + 19 O ( -0.02512 0.02497 0.03819 ) + 20 H ( -0.00582 -0.01020 -0.01125 ) + 21 H ( 0.00582 0.01020 0.01125 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.104142E+00 + |F|/nion = 0.495915E-02 + max|Fatom|= 0.520838E-01 ( 2.678eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04707 0.05195 -0.02377 ) + ( 0.07981 0.01859 -0.02997 ) + ( -0.01047 -0.02125 0.09847 ) + =================================================== + |S| = 0.15281E+00 + pressure = 0.547E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04355 + dE/db = 0.01817 + dE/dc = 0.10074 + dE/dalpha = 0.30333 + dE/dbeta = 0.11011 + dE/dgamma = -0.53595 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224854E+00 + main loop : 0.561070E+01 + epilogue : 0.392199E-01 + total : 0.587477E+01 + cputime/step: 0.140267E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337312E-01 0.843281E-02 + dot products : 0.363168E+00 0.907921E-01 + geodesic : 0.466459E-01 0.116615E-01 + ffm_dgemm : 0.146880E-01 0.367200E-02 + fmf_dgemm : 0.425687E-01 0.106422E-01 + m_diagonalize : 0.241590E-02 0.603974E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141642E-01 0.354105E-02 + local pseudopotentials : 0.461602E-02 0.115401E-02 + non-local pseudopotentials : 0.592497E+00 0.148124E+00 + hartree potentials : 0.647783E-03 0.161946E-03 + ion-ion interaction : 0.124348E+01 0.310871E+00 + structure factors : 0.325644E-01 0.814110E-02 + phase factors : 0.879765E-04 0.219941E-04 + masking and packing : 0.455823E-01 0.113956E-01 + queue fft : 0.191277E+00 0.478191E-01 + queue fft (serial) : 0.100808E+00 0.252020E-01 + queue fft (message passing): 0.737510E-01 0.184377E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 86 -208.88810843 -1.0D-03 0.41333 0.12062 0.00090 0.00392 6955.9 + ok + + Forcing step in negative mode 1 eval=-2.7D+01 grad= 9.3D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.64 + Restricting overall step due to uphill motion. alpha= 0.58 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99950488291375 47.99999999999999 4.9511708624550010E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.542 -0.190 0.855 > + a2=< -0.080 10.960 0.039 > + a3=< -1.301 0.003 9.960 > + reciprocal: b1=< 0.945 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.600 b= 10.961 c= 10.045 + alpha= 89.722 beta= 89.994 gamma= 92.035 + omega= 726.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62308300 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088670610E+03 -0.33489E-03 0.57000E-01 + 20 -0.2088676447E+03 -0.43553E-05 0.18700E-04 + 30 -0.2088676527E+03 -0.73666E-07 0.19281E-06 + 40 -0.2088676528E+03 -0.15593E-08 0.32554E-08 + 50 -0.2088676528E+03 -0.79811E-09 0.17726E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088676528E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2265214218E+02 ( 0.47192E+00/electron) + hartree energy : 0.4578720725E+02 ( 0.95390E+00/electron) + exc-corr energy : -0.5260955583E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2011566047E+03 ( -0.95789E+01/ion) + + kinetic (planewave) : 0.1483687431E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1450655447E+03 ( -0.30222E+01/electron) + V_nl (planewave) : -0.4191897953E+01 ( -0.87331E-01/electron) + V_Coul (planewave) : 0.9157441449E+02 ( 0.19078E+01/electron) + V_xc. (planewave) : -0.6803357279E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8473253753E+00 + + orbital energies: + 0.6163060E+00 ( 16.771eV) + 0.6046024E+00 ( 16.452eV) + 0.5832008E+00 ( 15.870eV) + 0.5764245E+00 ( 15.685eV) + 0.5564654E+00 ( 15.142eV) + 0.5374896E+00 ( 14.626eV) + 0.5225030E+00 ( 14.218eV) + 0.5183236E+00 ( 14.104eV) + 0.4953512E+00 ( 13.479eV) + 0.4890140E+00 ( 13.307eV) + 0.4690202E+00 ( 12.763eV) + 0.4665406E+00 ( 12.695eV) + 0.4586781E+00 ( 12.481eV) + 0.4298509E+00 ( 11.697eV) + 0.4293563E+00 ( 11.683eV) + 0.4164848E+00 ( 11.333eV) + 0.4133520E+00 ( 11.248eV) + 0.3979267E+00 ( 10.828eV) + 0.3871900E+00 ( 10.536eV) + 0.3619430E+00 ( 9.849eV) + 0.3511087E+00 ( 9.554eV) + 0.3331350E+00 ( 9.065eV) + 0.3278565E+00 ( 8.921eV) + 0.3159282E+00 ( 8.597eV) + 0.3051078E+00 ( 8.302eV) + 0.2916647E+00 ( 7.937eV) + 0.2904309E+00 ( 7.903eV) + 0.2775574E+00 ( 7.553eV) + 0.2533225E+00 ( 6.893eV) + 0.2258821E+00 ( 6.147eV) + 0.2009699E+00 ( 5.469eV) + 0.1981324E+00 ( 5.392eV) + 0.1958016E+00 ( 5.328eV) + 0.1661903E+00 ( 4.522eV) + 0.1651204E+00 ( 4.493eV) + 0.1240014E+00 ( 3.374eV) + -0.6234772E-01 ( -1.697eV) + -0.7861092E-01 ( -2.139eV) + -0.1212831E+00 ( -3.300eV) + -0.1486952E+00 ( -4.046eV) + -0.1567586E+00 ( -4.266eV) + -0.1758415E+00 ( -4.785eV) + -0.1855336E+00 ( -5.049eV) + -0.2381488E+00 ( -6.480eV) + -0.2527038E+00 ( -6.876eV) + -0.2865620E+00 ( -7.798eV) + -0.3105892E+00 ( -8.452eV) + -0.4090872E+00 ( -11.132eV) + + Total PSPW energy : -0.2088676528E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307408E+01 + main loop : 0.151190E+02 + epilogue : 0.374188E-01 + total : 0.182305E+02 + cputime/step: 0.157489E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118162E+00 0.123086E-02 + dot products : 0.303343E+01 0.315982E-01 + geodesic : 0.285801E+01 0.297710E-01 + ffm_dgemm : 0.510815E+00 0.532099E-02 + fmf_dgemm : 0.211877E+01 0.220705E-01 + m_diagonalize : 0.490320E-01 0.510750E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340487E+00 0.354673E-02 + local pseudopotentials : 0.590086E-03 0.614673E-05 + non-local pseudopotentials : 0.387324E+01 0.403463E-01 + hartree potentials : 0.146654E-01 0.152764E-03 + ion-ion interaction : 0.148466E+01 0.154652E-01 + structure factors : 0.120303E+00 0.125315E-02 + phase factors : 0.677109E-04 0.705322E-06 + masking and packing : 0.427383E+00 0.445191E-02 + queue fft : 0.434362E+01 0.452460E-01 + queue fft (serial) : 0.237672E+01 0.247575E-01 + queue fft (message passing): 0.160575E+01 0.167266E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:30 2011 <<< + Line search: + step= 0.58 grad=-4.1D-02 hess= 1.3D-01 energy= -208.867653 mode=bracket + new step= 0.16 predicted energy= -208.891314 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.162 0.836 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.050 + alpha= 89.768 beta= 90.214 gamma= 91.774 + omega= 729.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62476043 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088803439E+03 -0.19299E-03 0.30428E-01 + 20 -0.2088806819E+03 -0.25898E-05 0.11103E-04 + 30 -0.2088806867E+03 -0.43954E-07 0.12115E-06 + 40 -0.2088806868E+03 -0.10735E-08 0.19324E-08 + 50 -0.2088806868E+03 -0.60430E-09 0.36233E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088806868E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2248196224E+02 ( 0.46837E+00/electron) + hartree energy : 0.4592704576E+02 ( 0.95681E+00/electron) + exc-corr energy : -0.5256428868E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008471824E+03 ( -0.95642E+01/ion) + + kinetic (planewave) : 0.1481841562E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1453949772E+03 ( -0.30291E+01/electron) + V_nl (planewave) : -0.4185440476E+01 ( -0.87197E-01/electron) + V_Coul (planewave) : 0.9185409152E+02 ( 0.19136E+01/electron) + V_xc. (planewave) : -0.6797586780E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8482836302E+00 + + orbital energies: + 0.6177432E+00 ( 16.810eV) + 0.6050676E+00 ( 16.465eV) + 0.5815040E+00 ( 15.824eV) + 0.5765093E+00 ( 15.688eV) + 0.5539577E+00 ( 15.074eV) + 0.5330395E+00 ( 14.505eV) + 0.5217756E+00 ( 14.198eV) + 0.5163177E+00 ( 14.050eV) + 0.4970733E+00 ( 13.526eV) + 0.4882532E+00 ( 13.286eV) + 0.4713174E+00 ( 12.825eV) + 0.4653287E+00 ( 12.662eV) + 0.4567711E+00 ( 12.429eV) + 0.4263361E+00 ( 11.601eV) + 0.4257296E+00 ( 11.585eV) + 0.4134443E+00 ( 11.250eV) + 0.4116707E+00 ( 11.202eV) + 0.3945569E+00 ( 10.737eV) + 0.3845932E+00 ( 10.465eV) + 0.3631281E+00 ( 9.881eV) + 0.3466786E+00 ( 9.434eV) + 0.3303496E+00 ( 8.989eV) + 0.3225629E+00 ( 8.777eV) + 0.3096346E+00 ( 8.426eV) + 0.3056384E+00 ( 8.317eV) + 0.2934640E+00 ( 7.986eV) + 0.2866135E+00 ( 7.799eV) + 0.2728383E+00 ( 7.424eV) + 0.2531106E+00 ( 6.888eV) + 0.2209135E+00 ( 6.011eV) + 0.1993854E+00 ( 5.426eV) + 0.1964531E+00 ( 5.346eV) + 0.1928096E+00 ( 5.247eV) + 0.1665004E+00 ( 4.531eV) + 0.1632744E+00 ( 4.443eV) + 0.1183810E+00 ( 3.221eV) + -0.5929669E-01 ( -1.614eV) + -0.8156256E-01 ( -2.219eV) + -0.1211369E+00 ( -3.296eV) + -0.1502698E+00 ( -4.089eV) + -0.1636554E+00 ( -4.453eV) + -0.1751151E+00 ( -4.765eV) + -0.1858156E+00 ( -5.056eV) + -0.2363904E+00 ( -6.433eV) + -0.2549839E+00 ( -6.939eV) + -0.2897733E+00 ( -7.885eV) + -0.3147705E+00 ( -8.565eV) + -0.4089738E+00 ( -11.129eV) + + Total PSPW energy : -0.2088806868E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307899E+01 + main loop : 0.153332E+02 + epilogue : 0.374560E-01 + total : 0.184496E+02 + cputime/step: 0.161402E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117112E+00 0.123275E-02 + dot products : 0.310989E+01 0.327357E-01 + geodesic : 0.286471E+01 0.301549E-01 + ffm_dgemm : 0.508261E+00 0.535012E-02 + fmf_dgemm : 0.211755E+01 0.222900E-01 + m_diagonalize : 0.486567E-01 0.512176E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.337193E+00 0.354940E-02 + local pseudopotentials : 0.562191E-03 0.591780E-05 + non-local pseudopotentials : 0.397484E+01 0.418404E-01 + hartree potentials : 0.145271E-01 0.152917E-03 + ion-ion interaction : 0.148329E+01 0.156135E-01 + structure factors : 0.122621E+00 0.129075E-02 + phase factors : 0.607967E-04 0.639966E-06 + masking and packing : 0.440314E+00 0.463489E-02 + queue fft : 0.442447E+01 0.465733E-01 + queue fft (serial) : 0.238737E+01 0.251302E-01 + queue fft (message passing): 0.167216E+01 0.176017E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.155 0.830 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.967 c= 10.051 + alpha= 89.781 beta= 90.275 gamma= 91.703 + omega= 730.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522548 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088896599E+03 -0.16489E-04 0.23478E-02 + 20 -0.2088896886E+03 -0.22258E-06 0.95403E-06 + 30 -0.2088896890E+03 -0.45203E-08 0.11496E-07 + 40 -0.2088896890E+03 -0.99031E-09 0.11050E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088896890E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243806433E+02 ( 0.46746E+00/electron) + hartree energy : 0.4597408390E+02 ( 0.95779E+00/electron) + exc-corr energy : -0.5255266167E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007621099E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481536545E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1455047027E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4197953142E+01 ( -0.87457E-01/electron) + V_Coul (planewave) : 0.9194816780E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6796110210E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485486949E+00 + + orbital energies: + 0.6180389E+00 ( 16.818eV) + 0.6049887E+00 ( 16.463eV) + 0.5809448E+00 ( 15.808eV) + 0.5765484E+00 ( 15.689eV) + 0.5533377E+00 ( 15.057eV) + 0.5323091E+00 ( 14.485eV) + 0.5217048E+00 ( 14.196eV) + 0.5160809E+00 ( 14.043eV) + 0.4979950E+00 ( 13.551eV) + 0.4883581E+00 ( 13.289eV) + 0.4715803E+00 ( 12.832eV) + 0.4654160E+00 ( 12.665eV) + 0.4560012E+00 ( 12.409eV) + 0.4252077E+00 ( 11.571eV) + 0.4247485E+00 ( 11.558eV) + 0.4133341E+00 ( 11.247eV) + 0.4102359E+00 ( 11.163eV) + 0.3936156E+00 ( 10.711eV) + 0.3837252E+00 ( 10.442eV) + 0.3633377E+00 ( 9.887eV) + 0.3454316E+00 ( 9.400eV) + 0.3300300E+00 ( 8.981eV) + 0.3208551E+00 ( 8.731eV) + 0.3076946E+00 ( 8.373eV) + 0.3055694E+00 ( 8.315eV) + 0.2944537E+00 ( 8.013eV) + 0.2850914E+00 ( 7.758eV) + 0.2715993E+00 ( 7.391eV) + 0.2531108E+00 ( 6.888eV) + 0.2195389E+00 ( 5.974eV) + 0.2001871E+00 ( 5.447eV) + 0.1950450E+00 ( 5.307eV) + 0.1913124E+00 ( 5.206eV) + 0.1664829E+00 ( 4.530eV) + 0.1630535E+00 ( 4.437eV) + 0.1169976E+00 ( 3.184eV) + -0.5831748E-01 ( -1.587eV) + -0.8243081E-01 ( -2.243eV) + -0.1212300E+00 ( -3.299eV) + -0.1503820E+00 ( -4.092eV) + -0.1653920E+00 ( -4.501eV) + -0.1746087E+00 ( -4.751eV) + -0.1855674E+00 ( -5.050eV) + -0.2361257E+00 ( -6.425eV) + -0.2556874E+00 ( -6.958eV) + -0.2906256E+00 ( -7.908eV) + -0.3157161E+00 ( -8.591eV) + -0.4088464E+00 ( -11.125eV) + + Total PSPW energy : -0.2088896890E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306315E+01 + main loop : 0.125910E+02 + epilogue : 0.378711E-01 + total : 0.156920E+02 + cputime/step: 0.163519E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.951381E-01 0.123556E-02 + dot products : 0.256054E+01 0.332538E-01 + geodesic : 0.223403E+01 0.290133E-01 + ffm_dgemm : 0.423185E+00 0.549590E-02 + fmf_dgemm : 0.178286E+01 0.231541E-01 + m_diagonalize : 0.406549E-01 0.527986E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.272880E+00 0.354389E-02 + local pseudopotentials : 0.586033E-03 0.761082E-05 + non-local pseudopotentials : 0.338927E+01 0.440165E-01 + hartree potentials : 0.124331E-01 0.161468E-03 + ion-ion interaction : 0.118504E+01 0.153902E-01 + structure factors : 0.101229E+00 0.131466E-02 + phase factors : 0.641346E-04 0.832917E-06 + masking and packing : 0.349767E+00 0.454243E-02 + queue fft : 0.360110E+01 0.467675E-01 + queue fft (serial) : 0.192690E+01 0.250247E-01 + queue fft (message passing): 0.136361E+01 0.177092E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:04 2011 <<< +warning: line search wanted E= -208.891314 found E= -208.880687 Backtracked to alpha= 0.04 + + -------- + Step 87 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06302586 5.30001734 3.27390928 + 2 Si 14.0000 4.12968481 5.50866233 7.55848465 + 3 Si 14.0000 1.06454308 9.78519168 4.39367745 + 4 Si 14.0000 4.12816759 1.02348798 6.43871648 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84651325 7.72193331 8.99303441 + 7 Mg 12.0000 4.34619742 3.08674635 1.83935952 + 8 O 8.0000 0.94882147 8.22672945 1.87458760 + 9 O 8.0000 4.24388920 2.58195022 8.95780633 + 10 O 8.0000 3.58893746 6.72517495 4.34297607 + 11 O 8.0000 1.60377321 4.08350472 6.48941786 + 12 O 8.0000 1.60946924 4.45270937 0.41436762 + 13 O 8.0000 3.58324143 6.35597029 10.41802631 + 14 O 8.0000 1.70250958 1.37767473 2.74094267 + 15 O 8.0000 3.49020109 9.43100493 8.09145126 + 16 O 8.0000 4.51863068 10.41330173 3.90820711 + 17 O 8.0000 0.67407999 0.39537793 6.92418682 + 18 O 8.0000 -0.04823360 7.33196476 5.88696112 + 19 O 8.0000 5.24094427 3.47671491 4.94543281 + 20 H 1.0000 4.68352138 7.56977438 3.08934101 + 21 H 1.0000 0.50918929 3.23890528 7.74305292 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.575 -0.155 0.830 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.004 9.966 > + a= 6.629 b= 10.967 c= 10.051 + alpha= 89.781 beta= 90.275 gamma= 91.703 + omega= 730.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.155 0.830 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.967 c= 10.051 + alpha= 89.781 beta= 90.275 gamma= 91.703 + omega= 730.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522548 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088896890E+03 -0.39923E-09 0.48900E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088896890E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243806552E+02 ( 0.46746E+00/electron) + hartree energy : 0.4597408516E+02 ( 0.95779E+00/electron) + exc-corr energy : -0.5255266191E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007621099E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481536558E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1455047044E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4197953757E+01 ( -0.87457E-01/electron) + V_Coul (planewave) : 0.9194817033E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6796110242E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485486882E+00 + + orbital energies: + 0.6180390E+00 ( 16.818eV) + 0.6049887E+00 ( 16.463eV) + 0.5809448E+00 ( 15.808eV) + 0.5765484E+00 ( 15.689eV) + 0.5533377E+00 ( 15.057eV) + 0.5323091E+00 ( 14.485eV) + 0.5217048E+00 ( 14.196eV) + 0.5160809E+00 ( 14.043eV) + 0.4979950E+00 ( 13.551eV) + 0.4883581E+00 ( 13.289eV) + 0.4715803E+00 ( 12.832eV) + 0.4654160E+00 ( 12.665eV) + 0.4560012E+00 ( 12.409eV) + 0.4252077E+00 ( 11.571eV) + 0.4247485E+00 ( 11.558eV) + 0.4133341E+00 ( 11.247eV) + 0.4102359E+00 ( 11.163eV) + 0.3936156E+00 ( 10.711eV) + 0.3837252E+00 ( 10.442eV) + 0.3633377E+00 ( 9.887eV) + 0.3454316E+00 ( 9.400eV) + 0.3300300E+00 ( 8.981eV) + 0.3208551E+00 ( 8.731eV) + 0.3076946E+00 ( 8.373eV) + 0.3055694E+00 ( 8.315eV) + 0.2944538E+00 ( 8.013eV) + 0.2850914E+00 ( 7.758eV) + 0.2715993E+00 ( 7.391eV) + 0.2531108E+00 ( 6.888eV) + 0.2195389E+00 ( 5.974eV) + 0.2001871E+00 ( 5.447eV) + 0.1950451E+00 ( 5.307eV) + 0.1913124E+00 ( 5.206eV) + 0.1664830E+00 ( 4.530eV) + 0.1630535E+00 ( 4.437eV) + 0.1169976E+00 ( 3.184eV) + -0.5831745E-01 ( -1.587eV) + -0.8243080E-01 ( -2.243eV) + -0.1212300E+00 ( -3.299eV) + -0.1503820E+00 ( -4.092eV) + -0.1653920E+00 ( -4.501eV) + -0.1746087E+00 ( -4.751eV) + -0.1855674E+00 ( -5.050eV) + -0.2361257E+00 ( -6.425eV) + -0.2556874E+00 ( -6.958eV) + -0.2906256E+00 ( -7.908eV) + -0.3157161E+00 ( -8.591eV) + -0.4088464E+00 ( -11.125eV) + + Total PSPW energy : -0.2088896890E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00360 -0.01002 0.00509 ) + 2 Si ( -0.00360 0.01002 -0.00509 ) + 3 Si ( 0.01127 -0.01624 -0.00075 ) + 4 Si ( -0.01127 0.01624 0.00075 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01305 -0.01613 -0.00264 ) + 7 Mg ( 0.01305 0.01613 0.00264 ) + 8 O ( 0.01492 -0.00104 -0.00245 ) + 9 O ( -0.01492 0.00104 0.00245 ) + 10 O ( 0.00836 0.00003 0.01220 ) + 11 O ( -0.00836 -0.00003 -0.01220 ) + 12 O ( -0.00306 -0.00586 0.01046 ) + 13 O ( 0.00306 0.00586 -0.01046 ) + 14 O ( -0.00412 0.00459 -0.00463 ) + 15 O ( 0.00412 -0.00459 0.00463 ) + 16 O ( -0.01247 -0.00392 0.02378 ) + 17 O ( 0.01247 0.00392 -0.02378 ) + 18 O ( 0.02453 -0.02471 -0.03754 ) + 19 O ( -0.02453 0.02471 0.03754 ) + 20 H ( -0.00559 -0.00979 -0.01173 ) + 21 H ( 0.00559 0.00979 0.01173 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102486E+00 + |F|/nion = 0.488027E-02 + max|Fatom|= 0.511997E-01 ( 2.633eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04488 0.05103 -0.02354 ) + ( 0.07839 0.01822 -0.02963 ) + ( -0.01056 -0.02105 0.09763 ) + =================================================== + |S| = 0.15038E+00 + pressure = 0.536E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.04136 + dE/db = 0.01780 + dE/dc = 0.09987 + dE/dalpha = 0.30003 + dE/dbeta = 0.10890 + dE/dgamma = -0.52612 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225981E+00 + main loop : 0.557497E+01 + epilogue : 0.368841E-01 + total : 0.583784E+01 + cputime/step: 0.139374E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.335400E-01 0.838500E-02 + dot products : 0.342012E+00 0.855029E-01 + geodesic : 0.487187E-01 0.121797E-01 + ffm_dgemm : 0.143738E-01 0.359344E-02 + fmf_dgemm : 0.442927E-01 0.110732E-01 + m_diagonalize : 0.250602E-02 0.626504E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141788E-01 0.354469E-02 + local pseudopotentials : 0.445127E-02 0.111282E-02 + non-local pseudopotentials : 0.564509E+00 0.141127E+00 + hartree potentials : 0.682592E-03 0.170648E-03 + ion-ion interaction : 0.124450E+01 0.311125E+00 + structure factors : 0.319684E-01 0.799209E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.445628E-01 0.111407E-01 + queue fft : 0.184702E+00 0.461754E-01 + queue fft (serial) : 0.996749E-01 0.249187E-01 + queue fft (message passing): 0.691769E-01 0.172942E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 87 -208.88968900 -1.6D-03 0.40609 0.11847 0.00060 0.00251 7014.1 + ok + + Forcing step in negative mode 1 eval=-2.9D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.66 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99942279675969 48.00000000000000 5.7720324031151904E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.201 0.860 > + a2=< -0.081 10.959 0.040 > + a3=< -1.300 0.005 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.600 b= 10.959 c= 10.044 + alpha= 89.709 beta= 89.945 gamma= 92.139 + omega= 725.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62315273 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088687756E+03 -0.69574E-03 0.11675E+00 + 20 -0.2088699956E+03 -0.91215E-05 0.37706E-04 + 30 -0.2088700123E+03 -0.15129E-06 0.40012E-06 + 40 -0.2088700126E+03 -0.32242E-08 0.65078E-08 + 50 -0.2088700126E+03 -0.73176E-09 0.88864E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088700126E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2265760990E+02 ( 0.47203E+00/electron) + hartree energy : 0.4575006993E+02 ( 0.95313E+00/electron) + exc-corr energy : -0.5261502028E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2012026501E+03 ( -0.95811E+01/ion) + + kinetic (planewave) : 0.1483943836E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1450111882E+03 ( -0.30211E+01/electron) + V_nl (planewave) : -0.4185607591E+01 ( -0.87200E-01/electron) + V_Coul (planewave) : 0.9150013987E+02 ( 0.19063E+01/electron) + V_xc. (planewave) : -0.6804011779E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8473149095E+00 + + orbital energies: + 0.6147601E+00 ( 16.729eV) + 0.6004248E+00 ( 16.339eV) + 0.5816934E+00 ( 15.829eV) + 0.5743809E+00 ( 15.630eV) + 0.5575323E+00 ( 15.171eV) + 0.5387337E+00 ( 14.660eV) + 0.5215699E+00 ( 14.193eV) + 0.5186626E+00 ( 14.114eV) + 0.4935322E+00 ( 13.430eV) + 0.4887501E+00 ( 13.300eV) + 0.4676274E+00 ( 12.725eV) + 0.4642584E+00 ( 12.633eV) + 0.4583465E+00 ( 12.472eV) + 0.4318500E+00 ( 11.751eV) + 0.4307861E+00 ( 11.722eV) + 0.4167218E+00 ( 11.340eV) + 0.4123271E+00 ( 11.220eV) + 0.3986205E+00 ( 10.847eV) + 0.3869676E+00 ( 10.530eV) + 0.3593933E+00 ( 9.780eV) + 0.3539510E+00 ( 9.632eV) + 0.3368959E+00 ( 9.167eV) + 0.3287179E+00 ( 8.945eV) + 0.3173349E+00 ( 8.635eV) + 0.3022727E+00 ( 8.225eV) + 0.2942178E+00 ( 8.006eV) + 0.2870989E+00 ( 7.812eV) + 0.2802593E+00 ( 7.626eV) + 0.2530331E+00 ( 6.885eV) + 0.2279306E+00 ( 6.202eV) + 0.2024011E+00 ( 5.508eV) + 0.2007446E+00 ( 5.463eV) + 0.1917511E+00 ( 5.218eV) + 0.1684384E+00 ( 4.583eV) + 0.1640727E+00 ( 4.465eV) + 0.1288052E+00 ( 3.505eV) + -0.6725912E-01 ( -1.830eV) + -0.7901118E-01 ( -2.150eV) + -0.1238230E+00 ( -3.369eV) + -0.1485893E+00 ( -4.043eV) + -0.1534342E+00 ( -4.175eV) + -0.1757337E+00 ( -4.782eV) + -0.1845527E+00 ( -5.022eV) + -0.2423340E+00 ( -6.594eV) + -0.2515249E+00 ( -6.844eV) + -0.2844789E+00 ( -7.741eV) + -0.3068401E+00 ( -8.350eV) + -0.4084778E+00 ( -11.115eV) + + Total PSPW energy : -0.2088700126E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307641E+01 + main loop : 0.162205E+02 + epilogue : 0.376949E-01 + total : 0.193346E+02 + cputime/step: 0.162205E+00 ( 100 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.122165E+00 0.122165E-02 + dot products : 0.330375E+01 0.330375E-01 + geodesic : 0.318546E+01 0.318546E-01 + ffm_dgemm : 0.537581E+00 0.537581E-02 + fmf_dgemm : 0.233926E+01 0.233926E-01 + m_diagonalize : 0.516322E-01 0.516322E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.354154E+00 0.354154E-02 + local pseudopotentials : 0.607014E-03 0.607014E-05 + non-local pseudopotentials : 0.423821E+01 0.423821E-01 + hartree potentials : 0.158408E-01 0.158408E-03 + ion-ion interaction : 0.148374E+01 0.148374E-01 + structure factors : 0.124342E+00 0.124342E-02 + phase factors : 0.638962E-04 0.638962E-06 + masking and packing : 0.442045E+00 0.442045E-02 + queue fft : 0.457361E+01 0.457361E-01 + queue fft (serial) : 0.247805E+01 0.247805E-01 + queue fft (message passing): 0.171282E+01 0.171282E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:29 2011 <<< + Line search: + step= 0.66 grad=-4.8D-02 hess= 1.2D-01 energy= -208.870013 mode=bracket + new step= 0.20 predicted energy= -208.894576 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.169 0.839 > + a2=< -0.077 10.965 0.038 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.965 c= 10.049 + alpha= 89.758 beta= 90.173 gamma= 91.837 + omega= 729.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62458093 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088720610E+03 -0.33828E-03 0.56036E-01 + 20 -0.2088726552E+03 -0.44884E-05 0.18527E-04 + 30 -0.2088726635E+03 -0.76468E-07 0.21602E-06 + 40 -0.2088726637E+03 -0.16471E-08 0.33778E-08 + 50 -0.2088726637E+03 -0.85325E-09 0.19400E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088726637E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2250133499E+02 ( 0.46878E+00/electron) + hartree energy : 0.4588784930E+02 ( 0.95600E+00/electron) + exc-corr energy : -0.5257021826E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2008991969E+03 ( -0.95666E+01/ion) + + kinetic (planewave) : 0.1481948501E+03 ( 0.30874E+01/electron) + V_local (planewave) : -0.1453097551E+03 ( -0.30273E+01/electron) + V_nl (planewave) : -0.4176192802E+01 ( -0.87004E-01/electron) + V_Coul (planewave) : 0.9177569860E+02 ( 0.19120E+01/electron) + V_xc. (planewave) : -0.6798326573E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8481638533E+00 + + orbital energies: + 0.6163777E+00 ( 16.773eV) + 0.6044644E+00 ( 16.448eV) + 0.5814890E+00 ( 15.823eV) + 0.5760237E+00 ( 15.675eV) + 0.5544775E+00 ( 15.088eV) + 0.5346693E+00 ( 14.549eV) + 0.5214551E+00 ( 14.190eV) + 0.5167765E+00 ( 14.062eV) + 0.4956679E+00 ( 13.488eV) + 0.4877283E+00 ( 13.272eV) + 0.4700686E+00 ( 12.791eV) + 0.4654481E+00 ( 12.666eV) + 0.4565381E+00 ( 12.423eV) + 0.4269116E+00 ( 11.617eV) + 0.4267396E+00 ( 11.612eV) + 0.4131556E+00 ( 11.243eV) + 0.4126859E+00 ( 11.230eV) + 0.3951011E+00 ( 10.751eV) + 0.3848831E+00 ( 10.473eV) + 0.3620968E+00 ( 9.853eV) + 0.3476098E+00 ( 9.459eV) + 0.3305925E+00 ( 8.996eV) + 0.3248765E+00 ( 8.840eV) + 0.3112274E+00 ( 8.469eV) + 0.3049338E+00 ( 8.298eV) + 0.2921980E+00 ( 7.951eV) + 0.2882869E+00 ( 7.845eV) + 0.2739645E+00 ( 7.455eV) + 0.2527633E+00 ( 6.878eV) + 0.2220700E+00 ( 6.043eV) + 0.1985226E+00 ( 5.402eV) + 0.1970747E+00 ( 5.363eV) + 0.1944133E+00 ( 5.290eV) + 0.1660946E+00 ( 4.520eV) + 0.1640662E+00 ( 4.465eV) + 0.1203779E+00 ( 3.276eV) + -0.6118244E-01 ( -1.665eV) + -0.8119294E-01 ( -2.209eV) + -0.1215169E+00 ( -3.307eV) + -0.1504910E+00 ( -4.095eV) + -0.1620502E+00 ( -4.410eV) + -0.1755906E+00 ( -4.778eV) + -0.1860733E+00 ( -5.063eV) + -0.2373910E+00 ( -6.460eV) + -0.2543173E+00 ( -6.920eV) + -0.2888595E+00 ( -7.860eV) + -0.3134902E+00 ( -8.531eV) + -0.4090067E+00 ( -11.130eV) + + Total PSPW energy : -0.2088726637E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306460E+01 + main loop : 0.156609E+02 + epilogue : 0.387690E-01 + total : 0.187642E+02 + cputime/step: 0.163134E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.117563E+00 0.122461E-02 + dot products : 0.320575E+01 0.333933E-01 + geodesic : 0.298301E+01 0.310730E-01 + ffm_dgemm : 0.519551E+00 0.541199E-02 + fmf_dgemm : 0.217170E+01 0.226219E-01 + m_diagonalize : 0.493872E-01 0.514450E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340123E+00 0.354294E-02 + local pseudopotentials : 0.587940E-03 0.612438E-05 + non-local pseudopotentials : 0.408945E+01 0.425985E-01 + hartree potentials : 0.149238E-01 0.155456E-03 + ion-ion interaction : 0.148195E+01 0.154370E-01 + structure factors : 0.124693E+00 0.129889E-02 + phase factors : 0.669956E-04 0.697871E-06 + masking and packing : 0.428245E+00 0.446089E-02 + queue fft : 0.444532E+01 0.463054E-01 + queue fft (serial) : 0.239070E+01 0.249031E-01 + queue fft (message passing): 0.167283E+01 0.174253E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995641488694 48.00000000000000 4.3585113061794800E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.833 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.249 gamma= 91.736 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62506392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:05:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088868980E+03 -0.44005E-04 0.63163E-02 + 20 -0.2088869753E+03 -0.61731E-06 0.25513E-05 + 30 -0.2088869765E+03 -0.11523E-07 0.30341E-07 + 40 -0.2088869765E+03 -0.84965E-09 0.40665E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:06:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088869765E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245245252E+02 ( 0.46776E+00/electron) + hartree energy : 0.4595284420E+02 ( 0.95735E+00/electron) + exc-corr energy : -0.5255738555E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007962741E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1481654724E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454593315E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4192301915E+01 ( -0.87340E-01/electron) + V_Coul (planewave) : 0.9190568840E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6796707490E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484636660E+00 + + orbital energies: + 0.6176550E+00 ( 16.807eV) + 0.6048088E+00 ( 16.458eV) + 0.5810270E+00 ( 15.811eV) + 0.5763439E+00 ( 15.683eV) + 0.5536187E+00 ( 15.065eV) + 0.5326752E+00 ( 14.495eV) + 0.5215983E+00 ( 14.194eV) + 0.5161423E+00 ( 14.045eV) + 0.4973925E+00 ( 13.535eV) + 0.4881919E+00 ( 13.284eV) + 0.4713260E+00 ( 12.826eV) + 0.4653052E+00 ( 12.662eV) + 0.4561944E+00 ( 12.414eV) + 0.4257614E+00 ( 11.586eV) + 0.4252128E+00 ( 11.571eV) + 0.4133950E+00 ( 11.249eV) + 0.4108601E+00 ( 11.180eV) + 0.3939626E+00 ( 10.720eV) + 0.3841311E+00 ( 10.453eV) + 0.3631247E+00 ( 9.881eV) + 0.3458782E+00 ( 9.412eV) + 0.3301176E+00 ( 8.983eV) + 0.3216949E+00 ( 8.754eV) + 0.3085247E+00 ( 8.395eV) + 0.3054969E+00 ( 8.313eV) + 0.2938101E+00 ( 7.995eV) + 0.2858787E+00 ( 7.779eV) + 0.2720956E+00 ( 7.404eV) + 0.2530616E+00 ( 6.886eV) + 0.2201668E+00 ( 5.991eV) + 0.1996042E+00 ( 5.432eV) + 0.1957844E+00 ( 5.328eV) + 0.1921156E+00 ( 5.228eV) + 0.1664131E+00 ( 4.528eV) + 0.1631418E+00 ( 4.439eV) + 0.1177682E+00 ( 3.205eV) + -0.5904842E-01 ( -1.607eV) + -0.8211380E-01 ( -2.234eV) + -0.1212700E+00 ( -3.300eV) + -0.1504140E+00 ( -4.093eV) + -0.1645486E+00 ( -4.478eV) + -0.1749058E+00 ( -4.759eV) + -0.1857640E+00 ( -5.055eV) + -0.2363585E+00 ( -6.432eV) + -0.2553383E+00 ( -6.948eV) + -0.2902183E+00 ( -7.897eV) + -0.3151763E+00 ( -8.576eV) + -0.4088971E+00 ( -11.127eV) + + Total PSPW energy : -0.2088869765E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307944E+01 + main loop : 0.129929E+02 + epilogue : 0.376921E-01 + total : 0.161101E+02 + cputime/step: 0.154678E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102477E+00 0.121997E-02 + dot products : 0.263691E+01 0.313918E-01 + geodesic : 0.230024E+01 0.273838E-01 + ffm_dgemm : 0.452744E+00 0.538981E-02 + fmf_dgemm : 0.181997E+01 0.216663E-01 + m_diagonalize : 0.438414E-01 0.521921E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.297922E+00 0.354669E-02 + local pseudopotentials : 0.622034E-03 0.740517E-05 + non-local pseudopotentials : 0.338925E+01 0.403483E-01 + hartree potentials : 0.129290E-01 0.153916E-03 + ion-ion interaction : 0.118720E+01 0.141333E-01 + structure factors : 0.103546E+00 0.123270E-02 + phase factors : 0.700951E-04 0.834465E-06 + masking and packing : 0.372053E+00 0.442920E-02 + queue fft : 0.381906E+01 0.454650E-01 + queue fft (serial) : 0.209753E+01 0.249706E-01 + queue fft (message passing): 0.140365E+01 0.167102E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:06:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:06:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.577 -0.151 0.828 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.631 b= 10.968 c= 10.052 + alpha= 89.786 beta= 90.300 gamma= 91.669 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62538733 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:06:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871620E+03 -0.19264E-04 0.28171E-02 + 20 -0.2088871953E+03 -0.25995E-06 0.10504E-05 + 30 -0.2088871958E+03 -0.50648E-08 0.13566E-07 + 40 -0.2088871958E+03 -0.78151E-09 0.14949E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:06:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088871958E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2242409361E+02 ( 0.46717E+00/electron) + hartree energy : 0.4599001433E+02 ( 0.95813E+00/electron) + exc-corr energy : -0.5254665683E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007280427E+03 ( -0.95585E+01/ion) + + kinetic (planewave) : 0.1481237595E+03 ( 0.30859E+01/electron) + V_local (planewave) : -0.1455349517E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4191318337E+01 ( -0.87319E-01/electron) + V_Coul (planewave) : 0.9198002867E+02 ( 0.19163E+01/electron) + V_xc. (planewave) : -0.6795342443E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8486124462E+00 + + orbital energies: + 0.6184563E+00 ( 16.829eV) + 0.6051970E+00 ( 16.468eV) + 0.5808158E+00 ( 15.805eV) + 0.5766649E+00 ( 15.692eV) + 0.5531668E+00 ( 15.053eV) + 0.5318978E+00 ( 14.474eV) + 0.5218087E+00 ( 14.199eV) + 0.5159993E+00 ( 14.041eV) + 0.4985546E+00 ( 13.566eV) + 0.4885189E+00 ( 13.293eV) + 0.4719019E+00 ( 12.841eV) + 0.4655677E+00 ( 12.669eV) + 0.4558195E+00 ( 12.404eV) + 0.4247293E+00 ( 11.558eV) + 0.4243261E+00 ( 11.547eV) + 0.4132678E+00 ( 11.246eV) + 0.4096921E+00 ( 11.148eV) + 0.3932402E+00 ( 10.701eV) + 0.3834365E+00 ( 10.434eV) + 0.3635852E+00 ( 9.894eV) + 0.3449756E+00 ( 9.387eV) + 0.3300053E+00 ( 8.980eV) + 0.3200216E+00 ( 8.708eV) + 0.3068771E+00 ( 8.351eV) + 0.3057266E+00 ( 8.319eV) + 0.2950787E+00 ( 8.030eV) + 0.2844208E+00 ( 7.740eV) + 0.2711393E+00 ( 7.378eV) + 0.2531554E+00 ( 6.889eV) + 0.2189126E+00 ( 5.957eV) + 0.2007372E+00 ( 5.462eV) + 0.1943078E+00 ( 5.287eV) + 0.1905621E+00 ( 5.186eV) + 0.1665862E+00 ( 4.533eV) + 0.1629840E+00 ( 4.435eV) + 0.1163486E+00 ( 3.166eV) + -0.5768436E-01 ( -1.570eV) + -0.8282469E-01 ( -2.254eV) + -0.1212774E+00 ( -3.300eV) + -0.1503791E+00 ( -4.092eV) + -0.1662617E+00 ( -4.524eV) + -0.1743444E+00 ( -4.744eV) + -0.1853973E+00 ( -5.045eV) + -0.2359798E+00 ( -6.421eV) + -0.2561031E+00 ( -6.969eV) + -0.2910825E+00 ( -7.921eV) + -0.3162755E+00 ( -8.606eV) + -0.4088288E+00 ( -11.125eV) + + Total PSPW energy : -0.2088871958E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306130E+01 + main loop : 0.125227E+02 + epilogue : 0.366299E-01 + total : 0.156206E+02 + cputime/step: 0.158515E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.960395E-01 0.121569E-02 + dot products : 0.251031E+01 0.317761E-01 + geodesic : 0.240009E+01 0.303808E-01 + ffm_dgemm : 0.432680E+00 0.547696E-02 + fmf_dgemm : 0.180129E+01 0.228011E-01 + m_diagonalize : 0.419748E-01 0.531326E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.279900E+00 0.354304E-02 + local pseudopotentials : 0.609159E-03 0.771088E-05 + non-local pseudopotentials : 0.320473E+01 0.405663E-01 + hartree potentials : 0.123029E-01 0.155733E-03 + ion-ion interaction : 0.118641E+01 0.150179E-01 + structure factors : 0.978169E-01 0.123819E-02 + phase factors : 0.650883E-04 0.823902E-06 + masking and packing : 0.345707E+00 0.437604E-02 + queue fft : 0.358708E+01 0.454061E-01 + queue fft (serial) : 0.196541E+01 0.248786E-01 + queue fft (message passing): 0.132313E+01 0.167484E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:06:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:06:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988350177649 48.00000000000000 1.1649822351245120E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.833 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.249 gamma= 91.736 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62506392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:06:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088870125E+03 -0.15698E-04 0.24842E-02 + 20 -0.2088870397E+03 -0.20977E-06 0.84547E-06 + 30 -0.2088870401E+03 -0.38411E-08 0.10219E-07 + 40 -0.2088870401E+03 -0.83620E-09 0.97217E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:06:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088870401E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245295793E+02 ( 0.46777E+00/electron) + hartree energy : 0.4595190899E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5255714932E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007977235E+03 ( -0.95618E+01/ion) + + kinetic (planewave) : 0.1481643151E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454561393E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4192252137E+01 ( -0.87339E-01/electron) + V_Coul (planewave) : 0.9190381797E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6796678371E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484590712E+00 + + orbital energies: + 0.6176291E+00 ( 16.807eV) + 0.6048496E+00 ( 16.459eV) + 0.5810122E+00 ( 15.810eV) + 0.5764007E+00 ( 15.685eV) + 0.5536052E+00 ( 15.064eV) + 0.5326046E+00 ( 14.493eV) + 0.5216854E+00 ( 14.196eV) + 0.5162166E+00 ( 14.047eV) + 0.4974426E+00 ( 13.536eV) + 0.4881883E+00 ( 13.284eV) + 0.4713227E+00 ( 12.825eV) + 0.4653118E+00 ( 12.662eV) + 0.4561768E+00 ( 12.413eV) + 0.4257672E+00 ( 11.586eV) + 0.4252432E+00 ( 11.572eV) + 0.4133885E+00 ( 11.249eV) + 0.4108957E+00 ( 11.181eV) + 0.3939783E+00 ( 10.721eV) + 0.3841028E+00 ( 10.452eV) + 0.3631632E+00 ( 9.882eV) + 0.3458677E+00 ( 9.412eV) + 0.3301089E+00 ( 8.983eV) + 0.3216794E+00 ( 8.753eV) + 0.3085366E+00 ( 8.396eV) + 0.3054742E+00 ( 8.312eV) + 0.2937876E+00 ( 7.994eV) + 0.2859109E+00 ( 7.780eV) + 0.2720259E+00 ( 7.402eV) + 0.2530815E+00 ( 6.887eV) + 0.2201611E+00 ( 5.991eV) + 0.1996311E+00 ( 5.432eV) + 0.1958395E+00 ( 5.329eV) + 0.1920772E+00 ( 5.227eV) + 0.1664133E+00 ( 4.528eV) + 0.1631634E+00 ( 4.440eV) + 0.1177561E+00 ( 3.204eV) + -0.5902926E-01 ( -1.606eV) + -0.8204994E-01 ( -2.233eV) + -0.1212927E+00 ( -3.301eV) + -0.1504119E+00 ( -4.093eV) + -0.1645976E+00 ( -4.479eV) + -0.1749141E+00 ( -4.760eV) + -0.1857539E+00 ( -5.055eV) + -0.2363465E+00 ( -6.431eV) + -0.2553424E+00 ( -6.948eV) + -0.2902071E+00 ( -7.897eV) + -0.3151793E+00 ( -8.577eV) + -0.4088952E+00 ( -11.127eV) + + Total PSPW energy : -0.2088870401E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308442E+01 + main loop : 0.123756E+02 + epilogue : 0.382090E-01 + total : 0.154982E+02 + cputime/step: 0.160722E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.950892E-01 0.123492E-02 + dot products : 0.251191E+01 0.326222E-01 + geodesic : 0.215140E+01 0.279403E-01 + ffm_dgemm : 0.421629E+00 0.547570E-02 + fmf_dgemm : 0.170833E+01 0.221862E-01 + m_diagonalize : 0.407541E-01 0.529274E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.272991E+00 0.354534E-02 + local pseudopotentials : 0.576019E-03 0.748077E-05 + non-local pseudopotentials : 0.326828E+01 0.424451E-01 + hartree potentials : 0.123770E-01 0.160741E-03 + ion-ion interaction : 0.118612E+01 0.154041E-01 + structure factors : 0.101243E+00 0.131484E-02 + phase factors : 0.641346E-04 0.832917E-06 + masking and packing : 0.348758E+00 0.452933E-02 + queue fft : 0.355288E+01 0.461413E-01 + queue fft (serial) : 0.192586E+01 0.250112E-01 + queue fft (message passing): 0.132346E+01 0.171878E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:06:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:06:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.833 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.249 gamma= 91.736 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62506392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:06:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871538E+03 -0.94851E-06 0.18670E-03 + 20 -0.2088871556E+03 -0.14755E-07 0.58541E-07 + 30 -0.2088871556E+03 -0.93965E-09 0.52940E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:06:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088871556E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245396196E+02 ( 0.46779E+00/electron) + hartree energy : 0.4595009291E+02 ( 0.95729E+00/electron) + exc-corr energy : -0.5255667715E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2008005485E+03 ( -0.95619E+01/ion) + + kinetic (planewave) : 0.1481620166E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454498932E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4192146239E+01 ( -0.87336E-01/electron) + V_Coul (planewave) : 0.9190018582E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6796620093E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484499436E+00 + + orbital energies: + 0.6175770E+00 ( 16.805eV) + 0.6049308E+00 ( 16.461eV) + 0.5809830E+00 ( 15.809eV) + 0.5765138E+00 ( 15.688eV) + 0.5535787E+00 ( 15.064eV) + 0.5324643E+00 ( 14.489eV) + 0.5218693E+00 ( 14.201eV) + 0.5163560E+00 ( 14.051eV) + 0.4975422E+00 ( 13.539eV) + 0.4881813E+00 ( 13.284eV) + 0.4713154E+00 ( 12.825eV) + 0.4653249E+00 ( 12.662eV) + 0.4561417E+00 ( 12.412eV) + 0.4257769E+00 ( 11.586eV) + 0.4253060E+00 ( 11.573eV) + 0.4133735E+00 ( 11.249eV) + 0.4109669E+00 ( 11.183eV) + 0.3940090E+00 ( 10.722eV) + 0.3840451E+00 ( 10.450eV) + 0.3632388E+00 ( 9.884eV) + 0.3458474E+00 ( 9.411eV) + 0.3300917E+00 ( 8.982eV) + 0.3216506E+00 ( 8.753eV) + 0.3085607E+00 ( 8.396eV) + 0.3054279E+00 ( 8.311eV) + 0.2937417E+00 ( 7.993eV) + 0.2859743E+00 ( 7.782eV) + 0.2718867E+00 ( 7.398eV) + 0.2531214E+00 ( 6.888eV) + 0.2201498E+00 ( 5.991eV) + 0.1996856E+00 ( 5.434eV) + 0.1959485E+00 ( 5.332eV) + 0.1920040E+00 ( 5.225eV) + 0.1664141E+00 ( 4.528eV) + 0.1632067E+00 ( 4.441eV) + 0.1177322E+00 ( 3.204eV) + -0.5899232E-01 ( -1.605eV) + -0.8192284E-01 ( -2.229eV) + -0.1213386E+00 ( -3.302eV) + -0.1504090E+00 ( -4.093eV) + -0.1646964E+00 ( -4.482eV) + -0.1749305E+00 ( -4.760eV) + -0.1857327E+00 ( -5.054eV) + -0.2363238E+00 ( -6.431eV) + -0.2553491E+00 ( -6.948eV) + -0.2901847E+00 ( -7.896eV) + -0.3151861E+00 ( -8.577eV) + -0.4088908E+00 ( -11.127eV) + + Total PSPW energy : -0.2088871556E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225681E+00 + main loop : 0.959515E+01 + epilogue : 0.371521E-01 + total : 0.985798E+01 + cputime/step: 0.159919E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.741861E-01 0.123643E-02 + dot products : 0.195929E+01 0.326549E-01 + geodesic : 0.175849E+01 0.293081E-01 + ffm_dgemm : 0.330245E+00 0.550408E-02 + fmf_dgemm : 0.133026E+01 0.221710E-01 + m_diagonalize : 0.311441E-01 0.519069E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212656E+00 0.354426E-02 + local pseudopotentials : 0.591040E-03 0.985066E-05 + non-local pseudopotentials : 0.247916E+01 0.413194E-01 + hartree potentials : 0.955987E-02 0.159331E-03 + ion-ion interaction : 0.889182E+00 0.148197E-01 + structure factors : 0.763738E-01 0.127290E-02 + phase factors : 0.736713E-04 0.122786E-05 + masking and packing : 0.271929E+00 0.453215E-02 + queue fft : 0.275341E+01 0.458901E-01 + queue fft (serial) : 0.149860E+01 0.249767E-01 + queue fft (message passing): 0.102023E+01 0.170039E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:06:45 2011 <<< +warning: line search wanted E= -208.894576 found E= -208.872664 Giving up search, set alpha= 0.03 + + -------- + Step 88 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06231896 5.29912602 3.27527845 + 2 Si 14.0000 4.12911265 5.50778439 7.55815676 + 3 Si 14.0000 1.06460384 9.78448195 4.39345283 + 4 Si 14.0000 4.12682777 1.02242845 6.43998237 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84495814 7.71845569 8.99216618 + 7 Mg 12.0000 4.34647347 3.08845471 1.84126903 + 8 O 8.0000 0.94991877 8.22580173 1.87407838 + 9 O 8.0000 4.24151284 2.58110868 8.95935683 + 10 O 8.0000 3.58759189 6.72421728 4.34394916 + 11 O 8.0000 1.60383972 4.08269312 6.48948604 + 12 O 8.0000 1.60906689 4.45265844 0.41644862 + 13 O 8.0000 3.58236472 6.35425196 10.41698659 + 14 O 8.0000 1.70393340 1.37667964 2.73908493 + 15 O 8.0000 3.48749821 9.43023077 8.09435027 + 16 O 8.0000 4.51936692 10.41078932 3.91070836 + 17 O 8.0000 0.67206469 0.39612108 6.92272685 + 18 O 8.0000 -0.04722227 7.33150541 5.88618313 + 19 O 8.0000 5.23865388 3.47540499 4.94725207 + 20 H 1.0000 4.67770380 7.55701911 3.07906540 + 21 H 1.0000 0.51372781 3.24989129 7.75436981 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.157 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.262 gamma= 91.720 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:06:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.157 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.262 gamma= 91.720 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514467 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:06:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088892027E+03 -0.23027E-05 0.31637E-03 + 20 -0.2088892070E+03 -0.32486E-07 0.13050E-06 + 30 -0.2088892071E+03 -0.64220E-09 0.10328E-08 + 40 -0.2088892071E+03 -0.43110E-09 0.25842E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088892071E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244532591E+02 ( 0.46761E+00/electron) + hartree energy : 0.4596449896E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5255526395E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007791805E+03 ( -0.95609E+01/ion) + + kinetic (planewave) : 0.1481626335E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454847825E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4197112513E+01 ( -0.87440E-01/electron) + V_Coul (planewave) : 0.9192899792E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796441043E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485088623E+00 + + orbital energies: + 0.6178261E+00 ( 16.812eV) + 0.6048536E+00 ( 16.459eV) + 0.5809944E+00 ( 15.810eV) + 0.5764674E+00 ( 15.687eV) + 0.5534893E+00 ( 15.061eV) + 0.5325077E+00 ( 14.490eV) + 0.5216563E+00 ( 14.195eV) + 0.5161078E+00 ( 14.044eV) + 0.4977159E+00 ( 13.544eV) + 0.4882775E+00 ( 13.287eV) + 0.4714665E+00 ( 12.829eV) + 0.4653372E+00 ( 12.663eV) + 0.4560923E+00 ( 12.411eV) + 0.4255007E+00 ( 11.579eV) + 0.4250089E+00 ( 11.565eV) + 0.4133994E+00 ( 11.249eV) + 0.4106058E+00 ( 11.173eV) + 0.3937953E+00 ( 10.716eV) + 0.3838777E+00 ( 10.446eV) + 0.3632582E+00 ( 9.885eV) + 0.3456532E+00 ( 9.406eV) + 0.3300351E+00 ( 8.981eV) + 0.3212914E+00 ( 8.743eV) + 0.3080818E+00 ( 8.383eV) + 0.3054904E+00 ( 8.313eV) + 0.2941331E+00 ( 8.004eV) + 0.2854481E+00 ( 7.767eV) + 0.2718586E+00 ( 7.398eV) + 0.2530821E+00 ( 6.887eV) + 0.2198424E+00 ( 5.982eV) + 0.1998979E+00 ( 5.440eV) + 0.1953986E+00 ( 5.317eV) + 0.1916898E+00 ( 5.216eV) + 0.1664693E+00 ( 4.530eV) + 0.1630915E+00 ( 4.438eV) + 0.1173314E+00 ( 3.193eV) + -0.5865941E-01 ( -1.596eV) + -0.8225733E-01 ( -2.238eV) + -0.1212346E+00 ( -3.299eV) + -0.1503944E+00 ( -4.092eV) + -0.1649699E+00 ( -4.489eV) + -0.1747445E+00 ( -4.755eV) + -0.1856583E+00 ( -5.052eV) + -0.2362313E+00 ( -6.428eV) + -0.2554988E+00 ( -6.953eV) + -0.2904118E+00 ( -7.903eV) + -0.3154449E+00 ( -8.584eV) + -0.4088647E+00 ( -11.126eV) + + Total PSPW energy : -0.2088892071E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00372 -0.00969 0.00542 ) + 2 Si ( -0.00372 0.00969 -0.00542 ) + 3 Si ( 0.01121 -0.01584 -0.00116 ) + 4 Si ( -0.01121 0.01584 0.00116 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01314 -0.01542 -0.00244 ) + 7 Mg ( 0.01314 0.01542 0.00244 ) + 8 O ( 0.01537 -0.00080 -0.00141 ) + 9 O ( -0.01537 0.00080 0.00141 ) + 10 O ( 0.00856 0.00003 0.01156 ) + 11 O ( -0.00856 -0.00003 -0.01156 ) + 12 O ( -0.00400 -0.00694 0.00927 ) + 13 O ( 0.00400 0.00694 -0.00927 ) + 14 O ( -0.00511 0.00432 -0.00336 ) + 15 O ( 0.00511 -0.00432 0.00336 ) + 16 O ( -0.01333 -0.00373 0.02366 ) + 17 O ( 0.01333 0.00373 -0.02366 ) + 18 O ( 0.02354 -0.02464 -0.03728 ) + 19 O ( -0.02354 0.02464 0.03728 ) + 20 H ( -0.00555 -0.00953 -0.01211 ) + 21 H ( 0.00555 0.00953 0.01211 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.101522E+00 + |F|/nion = 0.483437E-02 + max|Fatom|= 0.505023E-01 ( 2.597eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04559 0.05091 -0.02301 ) + ( 0.07826 0.01814 -0.02920 ) + ( -0.00977 -0.02065 0.09710 ) + =================================================== + |S| = 0.14985E+00 + pressure = 0.536E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.04214 + dE/db = 0.01772 + dE/dc = 0.09927 + dE/dalpha = 0.29564 + dE/dbeta = 0.10432 + dE/dgamma = -0.52538 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306392E+01 + main loop : 0.166596E+02 + epilogue : 0.383539E-01 + total : 0.197618E+02 + cputime/step: 0.231383E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.116116E+00 0.161272E-02 + dot products : 0.268345E+01 0.372701E-01 + geodesic : 0.220375E+01 0.306076E-01 + ffm_dgemm : 0.387033E+00 0.537546E-02 + fmf_dgemm : 0.168412E+01 0.233905E-01 + m_diagonalize : 0.372500E-01 0.517362E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255397E+00 0.354718E-02 + local pseudopotentials : 0.439620E-02 0.610583E-04 + non-local pseudopotentials : 0.357237E+01 0.496162E-01 + hartree potentials : 0.114317E-01 0.158774E-03 + ion-ion interaction : 0.213795E+01 0.296938E-01 + structure factors : 0.115324E+00 0.160172E-02 + phase factors : 0.679493E-04 0.943740E-06 + masking and packing : 0.338959E+00 0.470777E-02 + queue fft : 0.337613E+01 0.468907E-01 + queue fft (serial) : 0.180742E+01 0.251031E-01 + queue fft (message passing): 0.127863E+01 0.177588E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:04 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 88 -208.88920706 4.8D-04 0.40215 0.11708 0.00044 0.00178 7129.1 + ok ok + + Forcing step in negative mode 1 eval=-3.0D+01 grad= 9.3D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.64 + Restricting overall step due to uphill motion. alpha= 0.32 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963256681382 48.00000000000001 3.6743318618448484E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.182 0.841 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.001 9.962 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.610 b= 10.963 c= 10.047 + alpha= 89.745 beta= 90.147 gamma= 91.961 + omega= 727.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62379610 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088706171E+03 -0.18160E-03 0.29425E-01 + 20 -0.2088709312E+03 -0.24546E-05 0.10168E-04 + 30 -0.2088709358E+03 -0.43418E-07 0.11777E-06 + 40 -0.2088709359E+03 -0.85059E-09 0.19168E-08 + 50 -0.2088709359E+03 -0.65748E-09 0.30908E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088709359E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2258465892E+02 ( 0.47051E+00/electron) + hartree energy : 0.4586366356E+02 ( 0.95549E+00/electron) + exc-corr energy : -0.5258931735E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2010104352E+03 ( -0.95719E+01/ion) + + kinetic (planewave) : 0.1482790234E+03 ( 0.30891E+01/electron) + V_local (planewave) : -0.1452321607E+03 ( -0.30257E+01/electron) + V_nl (planewave) : -0.4181709549E+01 ( -0.87119E-01/electron) + V_Coul (planewave) : 0.9172732712E+02 ( 0.19110E+01/electron) + V_xc. (planewave) : -0.6800782128E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8476881058E+00 + + orbital energies: + 0.6164021E+00 ( 16.773eV) + 0.6034314E+00 ( 16.420eV) + 0.5819237E+00 ( 15.835eV) + 0.5762072E+00 ( 15.680eV) + 0.5558111E+00 ( 15.125eV) + 0.5359172E+00 ( 14.583eV) + 0.5215053E+00 ( 14.191eV) + 0.5173882E+00 ( 14.079eV) + 0.4950832E+00 ( 13.472eV) + 0.4884282E+00 ( 13.291eV) + 0.4685267E+00 ( 12.749eV) + 0.4663721E+00 ( 12.691eV) + 0.4575191E+00 ( 12.450eV) + 0.4287508E+00 ( 11.667eV) + 0.4286829E+00 ( 11.665eV) + 0.4148663E+00 ( 11.289eV) + 0.4135444E+00 ( 11.253eV) + 0.3968753E+00 ( 10.800eV) + 0.3861354E+00 ( 10.507eV) + 0.3614566E+00 ( 9.836eV) + 0.3496432E+00 ( 9.514eV) + 0.3325854E+00 ( 9.050eV) + 0.3272937E+00 ( 8.906eV) + 0.3139762E+00 ( 8.544eV) + 0.3040397E+00 ( 8.273eV) + 0.2905495E+00 ( 7.906eV) + 0.2905113E+00 ( 7.905eV) + 0.2763373E+00 ( 7.520eV) + 0.2531852E+00 ( 6.890eV) + 0.2245840E+00 ( 6.111eV) + 0.1998535E+00 ( 5.438eV) + 0.1967128E+00 ( 5.353eV) + 0.1956944E+00 ( 5.325eV) + 0.1659694E+00 ( 4.516eV) + 0.1652987E+00 ( 4.498eV) + 0.1237772E+00 ( 3.368eV) + -0.6296744E-01 ( -1.713eV) + -0.8020082E-01 ( -2.182eV) + -0.1215754E+00 ( -3.308eV) + -0.1494466E+00 ( -4.067eV) + -0.1583569E+00 ( -4.309eV) + -0.1755936E+00 ( -4.778eV) + -0.1857577E+00 ( -5.055eV) + -0.2383933E+00 ( -6.487eV) + -0.2530306E+00 ( -6.885eV) + -0.2873313E+00 ( -7.819eV) + -0.3111392E+00 ( -8.467eV) + -0.4087166E+00 ( -11.122eV) + + Total PSPW energy : -0.2088709359E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307484E+01 + main loop : 0.150583E+02 + epilogue : 0.370860E-01 + total : 0.181702E+02 + cputime/step: 0.161917E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114318E+00 0.122923E-02 + dot products : 0.306315E+01 0.329371E-01 + geodesic : 0.276731E+01 0.297560E-01 + ffm_dgemm : 0.502175E+00 0.539973E-02 + fmf_dgemm : 0.209228E+01 0.224976E-01 + m_diagonalize : 0.483449E-01 0.519837E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.329601E+00 0.354410E-02 + local pseudopotentials : 0.594139E-03 0.638859E-05 + non-local pseudopotentials : 0.393657E+01 0.423287E-01 + hartree potentials : 0.146277E-01 0.157287E-03 + ion-ion interaction : 0.148224E+01 0.159381E-01 + structure factors : 0.121789E+00 0.130955E-02 + phase factors : 0.650883E-04 0.699874E-06 + masking and packing : 0.418214E+00 0.449692E-02 + queue fft : 0.430886E+01 0.463318E-01 + queue fft (serial) : 0.231970E+01 0.249430E-01 + queue fft (message passing): 0.162277E+01 0.174492E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:23 2011 <<< + Line search: + step= 0.32 grad=-5.0D-02 hess= 3.4D-01 energy= -208.870936 mode=bracket + new step= 0.07 predicted energy= -208.891049 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.163 0.833 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.050 + alpha= 89.770 beta= 90.235 gamma= 91.775 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088807717E+03 -0.11637E-03 0.17337E-01 + 20 -0.2088809726E+03 -0.15865E-05 0.65375E-05 + 30 -0.2088809756E+03 -0.27726E-07 0.78596E-07 + 40 -0.2088809757E+03 -0.51823E-09 0.12230E-08 + 50 -0.2088809757E+03 -0.44760E-09 0.20709E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088809757E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2247623568E+02 ( 0.46825E+00/electron) + hartree energy : 0.4593523321E+02 ( 0.95698E+00/electron) + exc-corr energy : -0.5256243611E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008330479E+03 ( -0.95635E+01/ion) + + kinetic (planewave) : 0.1481752318E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454125557E+03 ( -0.30294E+01/electron) + V_nl (planewave) : -0.4183401025E+01 ( -0.87154E-01/electron) + V_Coul (planewave) : 0.9187046642E+02 ( 0.19140E+01/electron) + V_xc. (planewave) : -0.6797350583E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8483131398E+00 + + orbital energies: + 0.6176251E+00 ( 16.807eV) + 0.6047387E+00 ( 16.456eV) + 0.5812859E+00 ( 15.818eV) + 0.5763689E+00 ( 15.684eV) + 0.5539507E+00 ( 15.074eV) + 0.5329718E+00 ( 14.503eV) + 0.5215461E+00 ( 14.192eV) + 0.5161945E+00 ( 14.046eV) + 0.4968297E+00 ( 13.520eV) + 0.4881428E+00 ( 13.283eV) + 0.4710127E+00 ( 12.817eV) + 0.4653639E+00 ( 12.663eV) + 0.4565728E+00 ( 12.424eV) + 0.4262667E+00 ( 11.599eV) + 0.4258156E+00 ( 11.587eV) + 0.4134804E+00 ( 11.251eV) + 0.4116547E+00 ( 11.202eV) + 0.3945282E+00 ( 10.736eV) + 0.3845020E+00 ( 10.463eV) + 0.3629167E+00 ( 9.876eV) + 0.3466353E+00 ( 9.433eV) + 0.3303957E+00 ( 8.991eV) + 0.3228253E+00 ( 8.785eV) + 0.3096205E+00 ( 8.425eV) + 0.3053208E+00 ( 8.308eV) + 0.2931850E+00 ( 7.978eV) + 0.2867192E+00 ( 7.802eV) + 0.2728719E+00 ( 7.425eV) + 0.2530828E+00 ( 6.887eV) + 0.2209546E+00 ( 6.013eV) + 0.1990713E+00 ( 5.417eV) + 0.1964730E+00 ( 5.346eV) + 0.1928807E+00 ( 5.249eV) + 0.1664071E+00 ( 4.528eV) + 0.1634515E+00 ( 4.448eV) + 0.1187576E+00 ( 3.232eV) + -0.5972111E-01 ( -1.625eV) + -0.8175797E-01 ( -2.225eV) + -0.1212661E+00 ( -3.300eV) + -0.1503510E+00 ( -4.091eV) + -0.1635203E+00 ( -4.450eV) + -0.1751244E+00 ( -4.765eV) + -0.1858720E+00 ( -5.058eV) + -0.2366163E+00 ( -6.439eV) + -0.2548901E+00 ( -6.936eV) + -0.2897075E+00 ( -7.883eV) + -0.3145759E+00 ( -8.560eV) + -0.4088995E+00 ( -11.127eV) + + Total PSPW energy : -0.2088809757E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305160E+01 + main loop : 0.155551E+02 + epilogue : 0.379031E-01 + total : 0.186446E+02 + cputime/step: 0.162032E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118580E+00 0.123521E-02 + dot products : 0.317367E+01 0.330590E-01 + geodesic : 0.283761E+01 0.295584E-01 + ffm_dgemm : 0.500886E+00 0.521756E-02 + fmf_dgemm : 0.212016E+01 0.220850E-01 + m_diagonalize : 0.485151E-01 0.505365E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338387E+00 0.352486E-02 + local pseudopotentials : 0.573158E-03 0.597040E-05 + non-local pseudopotentials : 0.413255E+01 0.430474E-01 + hartree potentials : 0.156024E-01 0.162524E-03 + ion-ion interaction : 0.147652E+01 0.153804E-01 + structure factors : 0.126180E+00 0.131437E-02 + phase factors : 0.720024E-04 0.750025E-06 + masking and packing : 0.429727E+00 0.447633E-02 + queue fft : 0.445073E+01 0.463618E-01 + queue fft (serial) : 0.239108E+01 0.249071E-01 + queue fft (message passing): 0.168372E+01 0.175388E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.255 gamma= 91.734 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62506613 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088866857E+03 -0.67827E-05 0.90029E-03 + 20 -0.2088866973E+03 -0.92177E-07 0.38240E-06 + 30 -0.2088866974E+03 -0.18166E-08 0.50174E-08 + 40 -0.2088866974E+03 -0.96574E-09 0.20793E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088866974E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245263282E+02 ( 0.46776E+00/electron) + hartree energy : 0.4595625903E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5255688797E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007926395E+03 ( -0.95616E+01/ion) + + kinetic (planewave) : 0.1481630370E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454647335E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4191732516E+01 ( -0.87328E-01/electron) + V_Coul (planewave) : 0.9191251806E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6796645621E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484599582E+00 + + orbital energies: + 0.6177482E+00 ( 16.810eV) + 0.6048469E+00 ( 16.459eV) + 0.5810236E+00 ( 15.811eV) + 0.5763944E+00 ( 15.685eV) + 0.5536222E+00 ( 15.065eV) + 0.5326256E+00 ( 14.494eV) + 0.5216123E+00 ( 14.194eV) + 0.5161403E+00 ( 14.045eV) + 0.4974799E+00 ( 13.537eV) + 0.4882394E+00 ( 13.286eV) + 0.4713813E+00 ( 12.827eV) + 0.4653501E+00 ( 12.663eV) + 0.4561831E+00 ( 12.413eV) + 0.4257228E+00 ( 11.585eV) + 0.4251968E+00 ( 11.570eV) + 0.4134286E+00 ( 11.250eV) + 0.4108157E+00 ( 11.179eV) + 0.3939516E+00 ( 10.720eV) + 0.3841190E+00 ( 10.452eV) + 0.3631797E+00 ( 9.883eV) + 0.3458388E+00 ( 9.411eV) + 0.3301578E+00 ( 8.984eV) + 0.3216058E+00 ( 8.751eV) + 0.3084574E+00 ( 8.394eV) + 0.3055116E+00 ( 8.313eV) + 0.2938929E+00 ( 7.997eV) + 0.2858070E+00 ( 7.777eV) + 0.2720438E+00 ( 7.403eV) + 0.2530939E+00 ( 6.887eV) + 0.2201094E+00 ( 5.990eV) + 0.1996844E+00 ( 5.434eV) + 0.1957089E+00 ( 5.326eV) + 0.1920298E+00 ( 5.225eV) + 0.1664493E+00 ( 4.529eV) + 0.1631478E+00 ( 4.440eV) + 0.1177200E+00 ( 3.203eV) + -0.5894319E-01 ( -1.604eV) + -0.8215037E-01 ( -2.235eV) + -0.1212483E+00 ( -3.299eV) + -0.1503814E+00 ( -4.092eV) + -0.1646119E+00 ( -4.479eV) + -0.1748571E+00 ( -4.758eV) + -0.1857407E+00 ( -5.054eV) + -0.2363157E+00 ( -6.431eV) + -0.2553681E+00 ( -6.949eV) + -0.2902714E+00 ( -7.899eV) + -0.3152313E+00 ( -8.578eV) + -0.4088839E+00 ( -11.126eV) + + Total PSPW energy : -0.2088866974E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304881E+01 + main loop : 0.116947E+02 + epilogue : 0.370989E-01 + total : 0.147806E+02 + cputime/step: 0.160201E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.895047E-01 0.122609E-02 + dot products : 0.236543E+01 0.324031E-01 + geodesic : 0.208846E+01 0.286091E-01 + ffm_dgemm : 0.387432E+00 0.530729E-02 + fmf_dgemm : 0.157538E+01 0.215806E-01 + m_diagonalize : 0.375993E-01 0.515059E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257537E+00 0.352790E-02 + local pseudopotentials : 0.593901E-03 0.813563E-05 + non-local pseudopotentials : 0.303004E+01 0.415074E-01 + hartree potentials : 0.114534E-01 0.156896E-03 + ion-ion interaction : 0.118004E+01 0.161649E-01 + structure factors : 0.970728E-01 0.132976E-02 + phase factors : 0.600815E-04 0.823034E-06 + masking and packing : 0.330288E+00 0.452450E-02 + queue fft : 0.334114E+01 0.457690E-01 + queue fft (serial) : 0.181515E+01 0.248650E-01 + queue fft (message passing): 0.124186E+01 0.170118E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.269 gamma= 91.706 + omega= 730.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522322 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088899679E+03 -0.30343E-05 0.40663E-03 + 20 -0.2088899731E+03 -0.40373E-07 0.16568E-06 + 30 -0.2088899732E+03 -0.84087E-09 0.22077E-08 + 40 -0.2088899732E+03 -0.58552E-09 0.30303E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:08:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088899732E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243784530E+02 ( 0.46746E+00/electron) + hartree energy : 0.4597065395E+02 ( 0.95772E+00/electron) + exc-corr energy : -0.5255316862E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007657290E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481561163E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454992990E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4198546864E+01 ( -0.87470E-01/electron) + V_Coul (planewave) : 0.9194130790E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6796173310E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485526899E+00 + + orbital energies: + 0.6179452E+00 ( 16.815eV) + 0.6049532E+00 ( 16.462eV) + 0.5809488E+00 ( 15.809eV) + 0.5764982E+00 ( 15.687eV) + 0.5533319E+00 ( 15.057eV) + 0.5323581E+00 ( 14.486eV) + 0.5216903E+00 ( 14.196eV) + 0.5160808E+00 ( 14.043eV) + 0.4979047E+00 ( 13.549eV) + 0.4883064E+00 ( 13.288eV) + 0.4715279E+00 ( 12.831eV) + 0.4653672E+00 ( 12.663eV) + 0.4560137E+00 ( 12.409eV) + 0.4252499E+00 ( 11.572eV) + 0.4247637E+00 ( 11.558eV) + 0.4133035E+00 ( 11.247eV) + 0.4102785E+00 ( 11.164eV) + 0.3936268E+00 ( 10.711eV) + 0.3837378E+00 ( 10.442eV) + 0.3632842E+00 ( 9.886eV) + 0.3454690E+00 ( 9.401eV) + 0.3299882E+00 ( 8.980eV) + 0.3209417E+00 ( 8.733eV) + 0.3077634E+00 ( 8.375eV) + 0.3055556E+00 ( 8.315eV) + 0.2943705E+00 ( 8.010eV) + 0.2851626E+00 ( 7.760eV) + 0.2716480E+00 ( 7.392eV) + 0.2530777E+00 ( 6.887eV) + 0.2195956E+00 ( 5.976eV) + 0.2001068E+00 ( 5.445eV) + 0.1951256E+00 ( 5.310eV) + 0.1913986E+00 ( 5.208eV) + 0.1664473E+00 ( 4.529eV) + 0.1630442E+00 ( 4.437eV) + 0.1170412E+00 ( 3.185eV) + -0.5842257E-01 ( -1.590eV) + -0.8239283E-01 ( -2.242eV) + -0.1212486E+00 ( -3.299eV) + -0.1504172E+00 ( -4.093eV) + -0.1653311E+00 ( -4.499eV) + -0.1746604E+00 ( -4.753eV) + -0.1855940E+00 ( -5.050eV) + -0.2361647E+00 ( -6.426eV) + -0.2556559E+00 ( -6.957eV) + -0.2905731E+00 ( -7.907eV) + -0.3156632E+00 ( -8.590eV) + -0.4088604E+00 ( -11.126eV) + + Total PSPW energy : -0.2088899732E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304652E+01 + main loop : 0.115689E+02 + epilogue : 0.367179E-01 + total : 0.146521E+02 + cputime/step: 0.162942E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.870187E-01 0.122562E-02 + dot products : 0.232495E+01 0.327457E-01 + geodesic : 0.212584E+01 0.299414E-01 + ffm_dgemm : 0.381973E+00 0.537990E-02 + fmf_dgemm : 0.160432E+01 0.225961E-01 + m_diagonalize : 0.369418E-01 0.520307E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250535E+00 0.352867E-02 + local pseudopotentials : 0.583887E-03 0.822376E-05 + non-local pseudopotentials : 0.301865E+01 0.425162E-01 + hartree potentials : 0.112033E-01 0.157793E-03 + ion-ion interaction : 0.118170E+01 0.166436E-01 + structure factors : 0.953176E-01 0.134250E-02 + phase factors : 0.650883E-04 0.916736E-06 + masking and packing : 0.318607E+00 0.448742E-02 + queue fft : 0.326206E+01 0.459446E-01 + queue fft (serial) : 0.176209E+01 0.248182E-01 + queue fft (message passing): 0.122036E+01 0.171882E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:08:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:08:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.577 -0.152 0.830 > + a2=< -0.075 10.968 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.631 b= 10.968 c= 10.051 + alpha= 89.784 beta= 90.282 gamma= 91.678 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62538041 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:08:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088880790E+03 -0.24777E-05 0.39789E-03 + 20 -0.2088880833E+03 -0.34847E-07 0.14009E-06 + 30 -0.2088880833E+03 -0.69917E-09 0.18102E-08 + 40 -0.2088880833E+03 -0.49873E-09 0.25977E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:08:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088880833E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2242328290E+02 ( 0.46715E+00/electron) + hartree energy : 0.4597966051E+02 ( 0.95791E+00/electron) + exc-corr energy : -0.5254820273E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007388533E+03 ( -0.95590E+01/ion) + + kinetic (planewave) : 0.1481312504E+03 ( 0.30861E+01/electron) + V_local (planewave) : -0.1455187420E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4193196113E+01 ( -0.87358E-01/electron) + V_Coul (planewave) : 0.9195932101E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6795535036E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8486255747E+00 + + orbital energies: + 0.6181686E+00 ( 16.821eV) + 0.6050960E+00 ( 16.466eV) + 0.5808297E+00 ( 15.805eV) + 0.5765160E+00 ( 15.688eV) + 0.5531429E+00 ( 15.052eV) + 0.5320422E+00 ( 14.478eV) + 0.5217624E+00 ( 14.198eV) + 0.5159910E+00 ( 14.041eV) + 0.4982768E+00 ( 13.559eV) + 0.4883510E+00 ( 13.289eV) + 0.4717532E+00 ( 12.837eV) + 0.4654084E+00 ( 12.665eV) + 0.4558597E+00 ( 12.405eV) + 0.4248607E+00 ( 11.561eV) + 0.4243647E+00 ( 11.548eV) + 0.4131911E+00 ( 11.244eV) + 0.4098167E+00 ( 11.152eV) + 0.3932740E+00 ( 10.702eV) + 0.3834738E+00 ( 10.435eV) + 0.3634287E+00 ( 9.889eV) + 0.3450824E+00 ( 9.390eV) + 0.3298766E+00 ( 8.976eV) + 0.3202720E+00 ( 8.715eV) + 0.3070870E+00 ( 8.356eV) + 0.3056872E+00 ( 8.318eV) + 0.2948283E+00 ( 8.023eV) + 0.2846330E+00 ( 7.745eV) + 0.2712747E+00 ( 7.382eV) + 0.2530533E+00 ( 6.886eV) + 0.2190791E+00 ( 5.961eV) + 0.2004994E+00 ( 5.456eV) + 0.1945632E+00 ( 5.294eV) + 0.1908216E+00 ( 5.193eV) + 0.1664805E+00 ( 4.530eV) + 0.1629476E+00 ( 4.434eV) + 0.1164668E+00 ( 3.169eV) + -0.5799986E-01 ( -1.578eV) + -0.8270679E-01 ( -2.251eV) + -0.1213254E+00 ( -3.301eV) + -0.1504921E+00 ( -4.095eV) + -0.1660876E+00 ( -4.520eV) + -0.1745086E+00 ( -4.749eV) + -0.1854856E+00 ( -5.047eV) + -0.2360870E+00 ( -6.424eV) + -0.2560040E+00 ( -6.966eV) + -0.2909268E+00 ( -7.917eV) + -0.3161230E+00 ( -8.602eV) + -0.4088720E+00 ( -11.126eV) + + Total PSPW energy : -0.2088880833E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305298E+01 + main loop : 0.115244E+02 + epilogue : 0.366950E-01 + total : 0.146141E+02 + cputime/step: 0.157869E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.898328E-01 0.123059E-02 + dot products : 0.225537E+01 0.308955E-01 + geodesic : 0.210718E+01 0.288655E-01 + ffm_dgemm : 0.380972E+00 0.521879E-02 + fmf_dgemm : 0.159103E+01 0.217950E-01 + m_diagonalize : 0.369220E-01 0.505781E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258601E+00 0.354248E-02 + local pseudopotentials : 0.615120E-03 0.842630E-05 + non-local pseudopotentials : 0.294056E+01 0.402816E-01 + hartree potentials : 0.113072E-01 0.154894E-03 + ion-ion interaction : 0.118630E+01 0.162507E-01 + structure factors : 0.940168E-01 0.128790E-02 + phase factors : 0.720024E-04 0.986334E-06 + masking and packing : 0.327589E+00 0.448751E-02 + queue fft : 0.333733E+01 0.457168E-01 + queue fft (serial) : 0.182110E+01 0.249466E-01 + queue fft (message passing): 0.124079E+01 0.169971E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:08:25 2011 <<< +warning: line search wanted E= -208.891049 found E= -208.880976 Flipped sign to alpha=-0.02 + + -------- + Step 89 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06274419 5.29990596 3.27424585 + 2 Si 14.0000 4.12983103 5.50850300 7.55874712 + 3 Si 14.0000 1.06465812 9.78514079 4.39356215 + 4 Si 14.0000 4.12791710 1.02326817 6.43943083 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84612904 7.72094434 8.99293098 + 7 Mg 12.0000 4.34644618 3.08746463 1.84006199 + 8 O 8.0000 0.94899894 8.22660573 1.87440807 + 9 O 8.0000 4.24357628 2.58180323 8.95858491 + 10 O 8.0000 3.58876672 6.72521898 4.34370172 + 11 O 8.0000 1.60380850 4.08318998 6.48929125 + 12 O 8.0000 1.60959569 4.45275946 0.41518042 + 13 O 8.0000 3.58297953 6.35564950 10.41781255 + 14 O 8.0000 1.70289063 1.37754663 2.74049391 + 15 O 8.0000 3.48968459 9.43086233 8.09249907 + 16 O 8.0000 4.51892163 10.41297119 3.90907822 + 17 O 8.0000 0.67365359 0.39543777 6.92391475 + 18 O 8.0000 -0.04761958 7.33189588 5.88693139 + 19 O 8.0000 5.24019480 3.47651308 4.94606159 + 20 H 1.0000 4.68250728 7.56686714 3.08768314 + 21 H 1.0000 0.51006794 3.24154182 7.74530983 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.629 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.269 gamma= 91.706 + omega= 730.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:08:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.269 gamma= 91.706 + omega= 730.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522322 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:08:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088899689E+03 -0.24797E-05 0.39807E-03 + 20 -0.2088899732E+03 -0.34254E-07 0.13942E-06 + 30 -0.2088899732E+03 -0.66754E-09 0.17367E-08 + 40 -0.2088899732E+03 -0.47572E-09 0.24226E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:08:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088899732E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243783714E+02 ( 0.46745E+00/electron) + hartree energy : 0.4597064548E+02 ( 0.95772E+00/electron) + exc-corr energy : -0.5255316715E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007657290E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481561066E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454992877E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4198541376E+01 ( -0.87470E-01/electron) + V_Coul (planewave) : 0.9194129097E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6796173132E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485527350E+00 + + orbital energies: + 0.6179451E+00 ( 16.815eV) + 0.6049530E+00 ( 16.462eV) + 0.5809486E+00 ( 15.809eV) + 0.5764980E+00 ( 15.687eV) + 0.5533319E+00 ( 15.057eV) + 0.5323579E+00 ( 14.486eV) + 0.5216901E+00 ( 14.196eV) + 0.5160806E+00 ( 14.043eV) + 0.4979045E+00 ( 13.549eV) + 0.4883062E+00 ( 13.288eV) + 0.4715276E+00 ( 12.831eV) + 0.4653670E+00 ( 12.663eV) + 0.4560137E+00 ( 12.409eV) + 0.4252499E+00 ( 11.572eV) + 0.4247636E+00 ( 11.558eV) + 0.4133034E+00 ( 11.247eV) + 0.4102787E+00 ( 11.164eV) + 0.3936270E+00 ( 10.711eV) + 0.3837379E+00 ( 10.442eV) + 0.3632843E+00 ( 9.886eV) + 0.3454690E+00 ( 9.401eV) + 0.3299884E+00 ( 8.980eV) + 0.3209414E+00 ( 8.733eV) + 0.3077639E+00 ( 8.375eV) + 0.3055556E+00 ( 8.315eV) + 0.2943703E+00 ( 8.010eV) + 0.2851624E+00 ( 7.760eV) + 0.2716479E+00 ( 7.392eV) + 0.2530775E+00 ( 6.887eV) + 0.2195955E+00 ( 5.976eV) + 0.2001068E+00 ( 5.445eV) + 0.1951256E+00 ( 5.310eV) + 0.1913984E+00 ( 5.208eV) + 0.1664471E+00 ( 4.529eV) + 0.1630439E+00 ( 4.437eV) + 0.1170411E+00 ( 3.185eV) + -0.5842282E-01 ( -1.590eV) + -0.8239306E-01 ( -2.242eV) + -0.1212488E+00 ( -3.299eV) + -0.1504169E+00 ( -4.093eV) + -0.1653306E+00 ( -4.499eV) + -0.1746608E+00 ( -4.753eV) + -0.1855944E+00 ( -5.050eV) + -0.2361646E+00 ( -6.426eV) + -0.2556566E+00 ( -6.957eV) + -0.2905733E+00 ( -7.907eV) + -0.3156629E+00 ( -8.590eV) + -0.4088606E+00 ( -11.126eV) + + Total PSPW energy : -0.2088899732E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00364 -0.00995 0.00527 ) + 2 Si ( -0.00364 0.00995 -0.00527 ) + 3 Si ( 0.01124 -0.01614 -0.00084 ) + 4 Si ( -0.01124 0.01614 0.00084 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01303 -0.01591 -0.00261 ) + 7 Mg ( 0.01303 0.01591 0.00261 ) + 8 O ( 0.01486 -0.00111 -0.00222 ) + 9 O ( -0.01486 0.00111 0.00222 ) + 10 O ( 0.00835 -0.00006 0.01198 ) + 11 O ( -0.00835 0.00006 -0.01198 ) + 12 O ( -0.00314 -0.00609 0.01025 ) + 13 O ( 0.00314 0.00609 -0.01025 ) + 14 O ( -0.00422 0.00453 -0.00423 ) + 15 O ( 0.00422 -0.00453 0.00423 ) + 16 O ( -0.01259 -0.00388 0.02380 ) + 17 O ( 0.01259 0.00388 -0.02380 ) + 18 O ( 0.02430 -0.02477 -0.03747 ) + 19 O ( -0.02430 0.02477 0.03747 ) + 20 H ( -0.00554 -0.00970 -0.01181 ) + 21 H ( 0.00554 0.00970 0.01181 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102170E+00 + |F|/nion = 0.486526E-02 + max|Fatom|= 0.510742E-01 ( 2.626eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04488 0.05091 -0.02344 ) + ( 0.07821 0.01817 -0.02956 ) + ( -0.01044 -0.02099 0.09748 ) + =================================================== + |S| = 0.15009E+00 + pressure = 0.535E-01 au + = 0.157E+02 Mbar + = 0.157E+04 GPa + = 0.155E+08 atm + + + dE/da = 0.04137 + dE/db = 0.01775 + dE/dc = 0.09971 + dE/dalpha = 0.29930 + dE/dbeta = 0.10813 + dE/dgamma = -0.52491 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306890E+01 + main loop : 0.166108E+02 + epilogue : 0.368550E-01 + total : 0.197166E+02 + cputime/step: 0.233955E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.114800E+00 0.161690E-02 + dot products : 0.272035E+01 0.383148E-01 + geodesic : 0.216412E+01 0.304806E-01 + ffm_dgemm : 0.388711E+00 0.547481E-02 + fmf_dgemm : 0.162808E+01 0.229307E-01 + m_diagonalize : 0.371850E-01 0.523732E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251641E+00 0.354424E-02 + local pseudopotentials : 0.466037E-02 0.656390E-04 + non-local pseudopotentials : 0.357833E+01 0.503990E-01 + hartree potentials : 0.115056E-01 0.162051E-03 + ion-ion interaction : 0.213557E+01 0.300785E-01 + structure factors : 0.114255E+00 0.160923E-02 + phase factors : 0.722408E-04 0.101748E-05 + masking and packing : 0.340584E+00 0.479695E-02 + queue fft : 0.334495E+01 0.471119E-01 + queue fft (serial) : 0.178505E+01 0.251416E-01 + queue fft (message passing): 0.127088E+01 0.178997E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:08:45 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 89 -208.88997322 -7.7D-04 0.40512 0.11811 0.00034 0.00149 7229.7 + ok ok + + Forcing step in negative mode 1 eval=-3.2D+01 grad= 9.3D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.53 + Restricting overall step due to uphill motion. alpha= 0.48 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:08:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99946376472555 48.00000000000001 5.3623527445267882E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.544 -0.200 0.842 > + a2=< -0.080 10.961 0.039 > + a3=< -1.302 0.003 9.961 > + reciprocal: b1=< 0.944 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.601 b= 10.961 c= 10.046 + alpha= 89.729 beta= 90.114 gamma= 92.125 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62311651 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:08:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088669877E+03 -0.57008E-03 0.92325E-01 + 20 -0.2088679678E+03 -0.77683E-05 0.32477E-04 + 30 -0.2088679823E+03 -0.13273E-06 0.36293E-06 + 40 -0.2088679826E+03 -0.27511E-08 0.58260E-08 + 50 -0.2088679826E+03 -0.90463E-09 0.50196E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088679826E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2266022701E+02 ( 0.47209E+00/electron) + hartree energy : 0.4586060081E+02 ( 0.95543E+00/electron) + exc-corr energy : -0.5260738268E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2010913502E+03 ( -0.95758E+01/ion) + + kinetic (planewave) : 0.1483561974E+03 ( 0.30908E+01/electron) + V_local (planewave) : -0.1452063744E+03 ( -0.30251E+01/electron) + V_nl (planewave) : -0.4179673593E+01 ( -0.87077E-01/electron) + V_Coul (planewave) : 0.9172120162E+02 ( 0.19109E+01/electron) + V_xc. (planewave) : -0.6803112409E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8472579683E+00 + + orbital energies: + 0.6161956E+00 ( 16.768eV) + 0.6000290E+00 ( 16.328eV) + 0.5811764E+00 ( 15.815eV) + 0.5756925E+00 ( 15.666eV) + 0.5576517E+00 ( 15.175eV) + 0.5372184E+00 ( 14.619eV) + 0.5210788E+00 ( 14.179eV) + 0.5178436E+00 ( 14.091eV) + 0.4941461E+00 ( 13.447eV) + 0.4892419E+00 ( 13.313eV) + 0.4681606E+00 ( 12.739eV) + 0.4644730E+00 ( 12.639eV) + 0.4582310E+00 ( 12.469eV) + 0.4317413E+00 ( 11.748eV) + 0.4315494E+00 ( 11.743eV) + 0.4161328E+00 ( 11.324eV) + 0.4134774E+00 ( 11.251eV) + 0.3989678E+00 ( 10.857eV) + 0.3873133E+00 ( 10.539eV) + 0.3596399E+00 ( 9.786eV) + 0.3527381E+00 ( 9.599eV) + 0.3367741E+00 ( 9.164eV) + 0.3295239E+00 ( 8.967eV) + 0.3171511E+00 ( 8.630eV) + 0.3014843E+00 ( 8.204eV) + 0.2935927E+00 ( 7.989eV) + 0.2879261E+00 ( 7.835eV) + 0.2794963E+00 ( 7.606eV) + 0.2535364E+00 ( 6.899eV) + 0.2277399E+00 ( 6.197eV) + 0.2015592E+00 ( 5.485eV) + 0.1997319E+00 ( 5.435eV) + 0.1923463E+00 ( 5.234eV) + 0.1680592E+00 ( 4.573eV) + 0.1647750E+00 ( 4.484eV) + 0.1292450E+00 ( 3.517eV) + -0.6690953E-01 ( -1.821eV) + -0.7977925E-01 ( -2.171eV) + -0.1229869E+00 ( -3.347eV) + -0.1482402E+00 ( -4.034eV) + -0.1534052E+00 ( -4.174eV) + -0.1755879E+00 ( -4.778eV) + -0.1849639E+00 ( -5.033eV) + -0.2415635E+00 ( -6.573eV) + -0.2513992E+00 ( -6.841eV) + -0.2850416E+00 ( -7.756eV) + -0.3075515E+00 ( -8.369eV) + -0.4080979E+00 ( -11.105eV) + + Total PSPW energy : -0.2088679826E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307759E+01 + main loop : 0.173501E+02 + epilogue : 0.379081E-01 + total : 0.204656E+02 + cputime/step: 0.178867E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120942E+00 0.124683E-02 + dot products : 0.396116E+01 0.408367E-01 + geodesic : 0.328591E+01 0.338754E-01 + ffm_dgemm : 0.549897E+00 0.566904E-02 + fmf_dgemm : 0.238931E+01 0.246321E-01 + m_diagonalize : 0.512698E-01 0.528554E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.343781E+00 0.354413E-02 + local pseudopotentials : 0.603914E-03 0.622592E-05 + non-local pseudopotentials : 0.492113E+01 0.507332E-01 + hartree potentials : 0.161788E-01 0.166792E-03 + ion-ion interaction : 0.148400E+01 0.152990E-01 + structure factors : 0.133924E+00 0.138065E-02 + phase factors : 0.650883E-04 0.671013E-06 + masking and packing : 0.466107E+00 0.480523E-02 + queue fft : 0.471322E+01 0.485899E-01 + queue fft (serial) : 0.244184E+01 0.251736E-01 + queue fft (message passing): 0.185928E+01 0.191678E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:06 2011 <<< + Line search: + step= 0.48 grad=-5.8D-02 hess= 2.2D-01 energy= -208.867983 mode=bracket + new step= 0.13 predicted energy= -208.893879 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.168 0.834 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.621 b= 10.966 c= 10.049 + alpha= 89.766 beta= 90.226 gamma= 91.823 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62463126 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088667656E+03 -0.31055E-03 0.47972E-01 + 20 -0.2088673021E+03 -0.42167E-05 0.17471E-04 + 30 -0.2088673100E+03 -0.73559E-07 0.20990E-06 + 40 -0.2088673102E+03 -0.16270E-08 0.32644E-08 + 50 -0.2088673102E+03 -0.78619E-09 0.17968E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088673102E+03 ( -0.99461E+01/ion) + total orbital energy: 0.2249911559E+02 ( 0.46873E+00/electron) + hartree energy : 0.4591832059E+02 ( 0.95663E+00/electron) + exc-corr energy : -0.5256517886E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008598942E+03 ( -0.95648E+01/ion) + + kinetic (planewave) : 0.1481651856E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1453576237E+03 ( -0.30283E+01/electron) + V_nl (planewave) : -0.4168119611E+01 ( -0.86836E-01/electron) + V_Coul (planewave) : 0.9183664118E+02 ( 0.19133E+01/electron) + V_xc. (planewave) : -0.6797696791E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8481484331E+00 + + orbital energies: + 0.6170861E+00 ( 16.792eV) + 0.6044849E+00 ( 16.449eV) + 0.5813911E+00 ( 15.821eV) + 0.5764334E+00 ( 15.686eV) + 0.5544287E+00 ( 15.087eV) + 0.5341427E+00 ( 14.535eV) + 0.5214794E+00 ( 14.190eV) + 0.5164651E+00 ( 14.054eV) + 0.4961920E+00 ( 13.502eV) + 0.4880640E+00 ( 13.281eV) + 0.4702731E+00 ( 12.797eV) + 0.4657183E+00 ( 12.673eV) + 0.4566053E+00 ( 12.425eV) + 0.4267148E+00 ( 11.612eV) + 0.4266637E+00 ( 11.610eV) + 0.4136087E+00 ( 11.255eV) + 0.4123665E+00 ( 11.221eV) + 0.3950987E+00 ( 10.751eV) + 0.3848990E+00 ( 10.474eV) + 0.3623492E+00 ( 9.860eV) + 0.3473056E+00 ( 9.451eV) + 0.3308599E+00 ( 9.003eV) + 0.3243334E+00 ( 8.826eV) + 0.3108669E+00 ( 8.459eV) + 0.3047301E+00 ( 8.292eV) + 0.2925408E+00 ( 7.961eV) + 0.2878179E+00 ( 7.832eV) + 0.2735740E+00 ( 7.444eV) + 0.2529650E+00 ( 6.884eV) + 0.2218828E+00 ( 6.038eV) + 0.1985052E+00 ( 5.402eV) + 0.1969345E+00 ( 5.359eV) + 0.1939132E+00 ( 5.277eV) + 0.1662686E+00 ( 4.524eV) + 0.1639999E+00 ( 4.463eV) + 0.1201933E+00 ( 3.271eV) + -0.6081034E-01 ( -1.655eV) + -0.8155316E-01 ( -2.219eV) + -0.1214268E+00 ( -3.304eV) + -0.1503696E+00 ( -4.092eV) + -0.1623197E+00 ( -4.417eV) + -0.1754534E+00 ( -4.774eV) + -0.1861245E+00 ( -5.065eV) + -0.2371795E+00 ( -6.454eV) + -0.2544559E+00 ( -6.924eV) + -0.2891673E+00 ( -7.869eV) + -0.3138278E+00 ( -8.540eV) + -0.4089100E+00 ( -11.127eV) + + Total PSPW energy : -0.2088673102E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306062E+01 + main loop : 0.161786E+02 + epilogue : 0.376511E-01 + total : 0.192769E+02 + cputime/step: 0.166789E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.120100E+00 0.123814E-02 + dot products : 0.344133E+01 0.354776E-01 + geodesic : 0.298631E+01 0.307867E-01 + ffm_dgemm : 0.527735E+00 0.544056E-02 + fmf_dgemm : 0.220570E+01 0.227392E-01 + m_diagonalize : 0.497036E-01 0.512408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.343215E+00 0.353830E-02 + local pseudopotentials : 0.579119E-03 0.597030E-05 + non-local pseudopotentials : 0.437326E+01 0.450852E-01 + hartree potentials : 0.159569E-01 0.164504E-03 + ion-ion interaction : 0.147831E+01 0.152403E-01 + structure factors : 0.129382E+00 0.133383E-02 + phase factors : 0.669956E-04 0.690677E-06 + masking and packing : 0.444401E+00 0.458145E-02 + queue fft : 0.457047E+01 0.471183E-01 + queue fft (serial) : 0.241973E+01 0.249456E-01 + queue fft (message passing): 0.175211E+01 0.180630E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.258 gamma= 91.735 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507504 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088867340E+03 -0.30655E-04 0.41335E-02 + 20 -0.2088867872E+03 -0.43279E-06 0.18188E-05 + 30 -0.2088867881E+03 -0.80807E-08 0.22134E-07 + 40 -0.2088867881E+03 -0.72312E-09 0.25733E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088867881E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245171368E+02 ( 0.46774E+00/electron) + hartree energy : 0.4595870634E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5255663662E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007893112E+03 ( -0.95614E+01/ion) + + kinetic (planewave) : 0.1481618660E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454698146E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4191598019E+01 ( -0.87325E-01/electron) + V_Coul (planewave) : 0.9191741268E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796615238E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484649641E+00 + + orbital energies: + 0.6177313E+00 ( 16.809eV) + 0.6047790E+00 ( 16.457eV) + 0.5809853E+00 ( 15.810eV) + 0.5763897E+00 ( 15.684eV) + 0.5536217E+00 ( 15.065eV) + 0.5325915E+00 ( 14.493eV) + 0.5215557E+00 ( 14.192eV) + 0.5161156E+00 ( 14.044eV) + 0.4974340E+00 ( 13.536eV) + 0.4882332E+00 ( 13.286eV) + 0.4713201E+00 ( 12.825eV) + 0.4653503E+00 ( 12.663eV) + 0.4561593E+00 ( 12.413eV) + 0.4257168E+00 ( 11.584eV) + 0.4252258E+00 ( 11.571eV) + 0.4134497E+00 ( 11.251eV) + 0.4108205E+00 ( 11.179eV) + 0.3939726E+00 ( 10.721eV) + 0.3841252E+00 ( 10.453eV) + 0.3631441E+00 ( 9.882eV) + 0.3458338E+00 ( 9.411eV) + 0.3301830E+00 ( 8.985eV) + 0.3216383E+00 ( 8.752eV) + 0.3084757E+00 ( 8.394eV) + 0.3054364E+00 ( 8.311eV) + 0.2938375E+00 ( 7.996eV) + 0.2858380E+00 ( 7.778eV) + 0.2720267E+00 ( 7.402eV) + 0.2530918E+00 ( 6.887eV) + 0.2201298E+00 ( 5.990eV) + 0.1996238E+00 ( 5.432eV) + 0.1957142E+00 ( 5.326eV) + 0.1920452E+00 ( 5.226eV) + 0.1664320E+00 ( 4.529eV) + 0.1631578E+00 ( 4.440eV) + 0.1177821E+00 ( 3.205eV) + -0.5901050E-01 ( -1.606eV) + -0.8217330E-01 ( -2.236eV) + -0.1212674E+00 ( -3.300eV) + -0.1503970E+00 ( -4.093eV) + -0.1645678E+00 ( -4.478eV) + -0.1748845E+00 ( -4.759eV) + -0.1857735E+00 ( -5.055eV) + -0.2363458E+00 ( -6.431eV) + -0.2553485E+00 ( -6.948eV) + -0.2902522E+00 ( -7.898eV) + -0.3152107E+00 ( -8.577eV) + -0.4088794E+00 ( -11.126eV) + + Total PSPW energy : -0.2088867881E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304689E+01 + main loop : 0.125566E+02 + epilogue : 0.368891E-01 + total : 0.156404E+02 + cputime/step: 0.155020E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.997856E-01 0.123192E-02 + dot products : 0.251863E+01 0.310943E-01 + geodesic : 0.235274E+01 0.290462E-01 + ffm_dgemm : 0.434559E+00 0.536492E-02 + fmf_dgemm : 0.175267E+01 0.216378E-01 + m_diagonalize : 0.418770E-01 0.517000E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285944E+00 0.353017E-02 + local pseudopotentials : 0.586033E-03 0.723497E-05 + non-local pseudopotentials : 0.318413E+01 0.393102E-01 + hartree potentials : 0.126727E-01 0.156453E-03 + ion-ion interaction : 0.118006E+01 0.145686E-01 + structure factors : 0.991817E-01 0.122446E-02 + phase factors : 0.622272E-04 0.768238E-06 + masking and packing : 0.362690E+00 0.447766E-02 + queue fft : 0.365549E+01 0.451296E-01 + queue fft (serial) : 0.201037E+01 0.248194E-01 + queue fft (message passing): 0.134088E+01 0.165540E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.577 -0.152 0.830 > + a2=< -0.075 10.968 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.631 b= 10.968 c= 10.051 + alpha= 89.783 beta= 90.280 gamma= 91.676 + omega= 730.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62537153 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088879700E+03 -0.13262E-04 0.18387E-02 + 20 -0.2088879926E+03 -0.17876E-06 0.73781E-06 + 30 -0.2088879929E+03 -0.36215E-08 0.96709E-08 + 40 -0.2088879929E+03 -0.74120E-09 0.89953E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088879929E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2242421176E+02 ( 0.46717E+00/electron) + hartree energy : 0.4597725356E+02 ( 0.95786E+00/electron) + exc-corr energy : -0.5254844986E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007421498E+03 ( -0.95591E+01/ion) + + kinetic (planewave) : 0.1481324142E+03 ( 0.30861E+01/electron) + V_local (planewave) : -0.1455137497E+03 ( -0.30315E+01/electron) + V_nl (planewave) : -0.4193311320E+01 ( -0.87361E-01/electron) + V_Coul (planewave) : 0.9195450712E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6795564850E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8486204935E+00 + + orbital energies: + 0.6181873E+00 ( 16.822eV) + 0.6051583E+00 ( 16.467eV) + 0.5808653E+00 ( 15.806eV) + 0.5765188E+00 ( 15.688eV) + 0.5531464E+00 ( 15.052eV) + 0.5320756E+00 ( 14.479eV) + 0.5218185E+00 ( 14.200eV) + 0.5160164E+00 ( 14.042eV) + 0.4983240E+00 ( 13.560eV) + 0.4883584E+00 ( 13.289eV) + 0.4718089E+00 ( 12.839eV) + 0.4654128E+00 ( 12.665eV) + 0.4558843E+00 ( 12.405eV) + 0.4248669E+00 ( 11.561eV) + 0.4243377E+00 ( 11.547eV) + 0.4131664E+00 ( 11.243eV) + 0.4098115E+00 ( 11.152eV) + 0.3932520E+00 ( 10.701eV) + 0.3834681E+00 ( 10.435eV) + 0.3634604E+00 ( 9.890eV) + 0.3450874E+00 ( 9.390eV) + 0.3298558E+00 ( 8.976eV) + 0.3202410E+00 ( 8.714eV) + 0.3070716E+00 ( 8.356eV) + 0.3057572E+00 ( 8.320eV) + 0.2948856E+00 ( 8.024eV) + 0.2846021E+00 ( 7.744eV) + 0.2712977E+00 ( 7.382eV) + 0.2530552E+00 ( 6.886eV) + 0.2190605E+00 ( 5.961eV) + 0.2005595E+00 ( 5.458eV) + 0.1945530E+00 ( 5.294eV) + 0.1908057E+00 ( 5.192eV) + 0.1664967E+00 ( 4.531eV) + 0.1629401E+00 ( 4.434eV) + 0.1164106E+00 ( 3.168eV) + -0.5793796E-01 ( -1.577eV) + -0.8268566E-01 ( -2.250eV) + -0.1213085E+00 ( -3.301eV) + -0.1504750E+00 ( -4.095eV) + -0.1661291E+00 ( -4.521eV) + -0.1744790E+00 ( -4.748eV) + -0.1854484E+00 ( -5.046eV) + -0.2360620E+00 ( -6.424eV) + -0.2560246E+00 ( -6.967eV) + -0.2909448E+00 ( -7.917eV) + -0.3161415E+00 ( -8.603eV) + -0.4088751E+00 ( -11.126eV) + + Total PSPW energy : -0.2088879929E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305604E+01 + main loop : 0.124619E+02 + epilogue : 0.367820E-01 + total : 0.155548E+02 + cputime/step: 0.163973E+00 ( 76 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.935366E-01 0.123074E-02 + dot products : 0.255698E+01 0.336445E-01 + geodesic : 0.221121E+01 0.290948E-01 + ffm_dgemm : 0.421643E+00 0.554794E-02 + fmf_dgemm : 0.176335E+01 0.232020E-01 + m_diagonalize : 0.402591E-01 0.529725E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267963E+00 0.352583E-02 + local pseudopotentials : 0.599861E-03 0.789291E-05 + non-local pseudopotentials : 0.337172E+01 0.443648E-01 + hartree potentials : 0.122612E-01 0.161331E-03 + ion-ion interaction : 0.118022E+01 0.155293E-01 + structure factors : 0.100429E+00 0.132143E-02 + phase factors : 0.631809E-04 0.831328E-06 + masking and packing : 0.343827E+00 0.452403E-02 + queue fft : 0.353916E+01 0.465679E-01 + queue fft (serial) : 0.189714E+01 0.249624E-01 + queue fft (message passing): 0.133759E+01 0.175998E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988364430414 48.00000000000000 1.1635569585877192E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.258 gamma= 91.735 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507504 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088868256E+03 -0.10647E-04 0.16048E-02 + 20 -0.2088868437E+03 -0.14267E-06 0.58493E-06 + 30 -0.2088868440E+03 -0.27623E-08 0.72845E-08 + 40 -0.2088868440E+03 -0.84590E-09 0.50914E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088868440E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245229988E+02 ( 0.46776E+00/electron) + hartree energy : 0.4595844698E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5255639726E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007901498E+03 ( -0.95614E+01/ion) + + kinetic (planewave) : 0.1481607288E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454679548E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4191517881E+01 ( -0.87323E-01/electron) + V_Coul (planewave) : 0.9191689397E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796585016E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484598445E+00 + + orbital energies: + 0.6177160E+00 ( 16.809eV) + 0.6048278E+00 ( 16.458eV) + 0.5809682E+00 ( 15.809eV) + 0.5764202E+00 ( 15.685eV) + 0.5536072E+00 ( 15.065eV) + 0.5325338E+00 ( 14.491eV) + 0.5216408E+00 ( 14.195eV) + 0.5161814E+00 ( 14.046eV) + 0.4974861E+00 ( 13.537eV) + 0.4882246E+00 ( 13.285eV) + 0.4713241E+00 ( 12.825eV) + 0.4653674E+00 ( 12.663eV) + 0.4561433E+00 ( 12.412eV) + 0.4257106E+00 ( 11.584eV) + 0.4252430E+00 ( 11.572eV) + 0.4134417E+00 ( 11.250eV) + 0.4108571E+00 ( 11.180eV) + 0.3939808E+00 ( 10.721eV) + 0.3841022E+00 ( 10.452eV) + 0.3631725E+00 ( 9.883eV) + 0.3458288E+00 ( 9.411eV) + 0.3301717E+00 ( 8.984eV) + 0.3216479E+00 ( 8.753eV) + 0.3084766E+00 ( 8.394eV) + 0.3054295E+00 ( 8.311eV) + 0.2938236E+00 ( 7.995eV) + 0.2858660E+00 ( 7.779eV) + 0.2719712E+00 ( 7.401eV) + 0.2531014E+00 ( 6.887eV) + 0.2201204E+00 ( 5.990eV) + 0.1996493E+00 ( 5.433eV) + 0.1957738E+00 ( 5.327eV) + 0.1920152E+00 ( 5.225eV) + 0.1664155E+00 ( 4.528eV) + 0.1631781E+00 ( 4.440eV) + 0.1177835E+00 ( 3.205eV) + -0.5898810E-01 ( -1.605eV) + -0.8212064E-01 ( -2.235eV) + -0.1212807E+00 ( -3.300eV) + -0.1503986E+00 ( -4.093eV) + -0.1646131E+00 ( -4.479eV) + -0.1748790E+00 ( -4.759eV) + -0.1857513E+00 ( -5.055eV) + -0.2363408E+00 ( -6.431eV) + -0.2553585E+00 ( -6.949eV) + -0.2902429E+00 ( -7.898eV) + -0.3151992E+00 ( -8.577eV) + -0.4088785E+00 ( -11.126eV) + + Total PSPW energy : -0.2088868440E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305805E+01 + main loop : 0.121007E+02 + epilogue : 0.371161E-01 + total : 0.151958E+02 + cputime/step: 0.161342E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.926957E-01 0.123594E-02 + dot products : 0.248848E+01 0.331798E-01 + geodesic : 0.208315E+01 0.277753E-01 + ffm_dgemm : 0.404732E+00 0.539643E-02 + fmf_dgemm : 0.165242E+01 0.220323E-01 + m_diagonalize : 0.392411E-01 0.523214E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264871E+00 0.353162E-02 + local pseudopotentials : 0.633955E-03 0.845273E-05 + non-local pseudopotentials : 0.324049E+01 0.432065E-01 + hartree potentials : 0.119779E-01 0.159705E-03 + ion-ion interaction : 0.118277E+01 0.157703E-01 + structure factors : 0.100723E+00 0.134298E-02 + phase factors : 0.681877E-04 0.909170E-06 + masking and packing : 0.339662E+00 0.452883E-02 + queue fft : 0.345288E+01 0.460384E-01 + queue fft (serial) : 0.186764E+01 0.249018E-01 + queue fft (message passing): 0.128894E+01 0.171859E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:11 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.158 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.258 gamma= 91.735 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507504 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088869463E+03 -0.65375E-06 0.12704E-03 + 20 -0.2088869476E+03 -0.10124E-07 0.40542E-07 + 30 -0.2088869476E+03 -0.96463E-09 0.30642E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088869476E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245346943E+02 ( 0.46778E+00/electron) + hartree energy : 0.4595796754E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5255591866E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007917761E+03 ( -0.95615E+01/ion) + + kinetic (planewave) : 0.1481584666E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454643316E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4191355296E+01 ( -0.87320E-01/electron) + V_Coul (planewave) : 0.9191593508E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796524530E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8484496368E+00 + + orbital energies: + 0.6176846E+00 ( 16.808eV) + 0.6049250E+00 ( 16.461eV) + 0.5809342E+00 ( 15.808eV) + 0.5764800E+00 ( 15.687eV) + 0.5535786E+00 ( 15.064eV) + 0.5324191E+00 ( 14.488eV) + 0.5218178E+00 ( 14.199eV) + 0.5163073E+00 ( 14.050eV) + 0.4975902E+00 ( 13.540eV) + 0.4882078E+00 ( 13.285eV) + 0.4713312E+00 ( 12.826eV) + 0.4654020E+00 ( 12.664eV) + 0.4561109E+00 ( 12.412eV) + 0.4256966E+00 ( 11.584eV) + 0.4252786E+00 ( 11.573eV) + 0.4134249E+00 ( 11.250eV) + 0.4109303E+00 ( 11.182eV) + 0.3939964E+00 ( 10.721eV) + 0.3840551E+00 ( 10.451eV) + 0.3632276E+00 ( 9.884eV) + 0.3458197E+00 ( 9.410eV) + 0.3301491E+00 ( 8.984eV) + 0.3216694E+00 ( 8.753eV) + 0.3084773E+00 ( 8.394eV) + 0.3054159E+00 ( 8.311eV) + 0.2937948E+00 ( 7.995eV) + 0.2859215E+00 ( 7.780eV) + 0.2718607E+00 ( 7.398eV) + 0.2531206E+00 ( 6.888eV) + 0.2201020E+00 ( 5.989eV) + 0.1996999E+00 ( 5.434eV) + 0.1958932E+00 ( 5.331eV) + 0.1919583E+00 ( 5.223eV) + 0.1663826E+00 ( 4.528eV) + 0.1632189E+00 ( 4.441eV) + 0.1177870E+00 ( 3.205eV) + -0.5894506E-01 ( -1.604eV) + -0.8201509E-01 ( -2.232eV) + -0.1213076E+00 ( -3.301eV) + -0.1504035E+00 ( -4.093eV) + -0.1647048E+00 ( -4.482eV) + -0.1748678E+00 ( -4.758eV) + -0.1857056E+00 ( -5.053eV) + -0.2363324E+00 ( -6.431eV) + -0.2553765E+00 ( -6.949eV) + -0.2902237E+00 ( -7.897eV) + -0.3151769E+00 ( -8.576eV) + -0.4088760E+00 ( -11.126eV) + + Total PSPW energy : -0.2088869476E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224636E+00 + main loop : 0.916577E+01 + epilogue : 0.366611E-01 + total : 0.942707E+01 + cputime/step: 0.155352E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.722303E-01 0.122424E-02 + dot products : 0.182143E+01 0.308717E-01 + geodesic : 0.167846E+01 0.284485E-01 + ffm_dgemm : 0.315603E+00 0.534920E-02 + fmf_dgemm : 0.127270E+01 0.215712E-01 + m_diagonalize : 0.298302E-01 0.505597E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.209196E+00 0.354570E-02 + local pseudopotentials : 0.583172E-03 0.988427E-05 + non-local pseudopotentials : 0.232431E+01 0.393952E-01 + hartree potentials : 0.915694E-02 0.155202E-03 + ion-ion interaction : 0.889044E+00 0.150685E-01 + structure factors : 0.739975E-01 0.125419E-02 + phase factors : 0.610352E-04 0.103449E-05 + masking and packing : 0.260799E+00 0.442032E-02 + queue fft : 0.265327E+01 0.449706E-01 + queue fft (serial) : 0.146942E+01 0.249054E-01 + queue fft (message passing): 0.964933E+00 0.163548E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:21 2011 <<< +warning: line search wanted E= -208.893879 found E= -208.867310 Giving up search, set alpha= 0.02 + + -------- + Step 90 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06243841 5.29906748 3.27531701 + 2 Si 14.0000 4.12906069 5.50775740 7.55799453 + 3 Si 14.0000 1.06462522 9.78438523 4.39354769 + 4 Si 14.0000 4.12687388 1.02243966 6.43976385 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84493086 7.71843737 8.99208319 + 7 Mg 12.0000 4.34656823 3.08838752 1.84122834 + 8 O 8.0000 0.95013231 8.22571754 1.87415280 + 9 O 8.0000 4.24136678 2.58110735 8.95915873 + 10 O 8.0000 3.58757376 6.72402859 4.34363501 + 11 O 8.0000 1.60392533 4.08279629 6.48967653 + 12 O 8.0000 1.60891019 4.45263399 0.41627398 + 13 O 8.0000 3.58258890 6.35419090 10.41703756 + 14 O 8.0000 1.70403040 1.37660014 2.73902088 + 15 O 8.0000 3.48746870 9.43022475 8.09429065 + 16 O 8.0000 4.51949533 10.41053823 3.91069263 + 17 O 8.0000 0.67200376 0.39628665 6.92261890 + 18 O 8.0000 -0.04746488 7.33149677 5.88604443 + 19 O 8.0000 5.23896397 3.47532812 4.94726710 + 20 H 1.0000 4.67723198 7.55632844 3.07790241 + 21 H 1.0000 0.51426711 3.25049644 7.75540912 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.157 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.263 gamma= 91.720 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.157 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.263 gamma= 91.720 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514912 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088892503E+03 -0.15643E-05 0.20800E-03 + 20 -0.2088892532E+03 -0.21589E-07 0.85393E-07 + 30 -0.2088892532E+03 -0.81327E-09 0.61874E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088892532E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244486912E+02 ( 0.46760E+00/electron) + hartree energy : 0.4596572247E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5255514008E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007775207E+03 ( -0.95608E+01/ion) + + kinetic (planewave) : 0.1481620617E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454873206E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4197055968E+01 ( -0.87439E-01/electron) + V_Coul (planewave) : 0.9193144493E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796426094E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485113607E+00 + + orbital energies: + 0.6178177E+00 ( 16.812eV) + 0.6048203E+00 ( 16.458eV) + 0.5809757E+00 ( 15.809eV) + 0.5764655E+00 ( 15.687eV) + 0.5534886E+00 ( 15.061eV) + 0.5324907E+00 ( 14.490eV) + 0.5216281E+00 ( 14.194eV) + 0.5160953E+00 ( 14.044eV) + 0.4976927E+00 ( 13.543eV) + 0.4882742E+00 ( 13.287eV) + 0.4714366E+00 ( 12.829eV) + 0.4653368E+00 ( 12.663eV) + 0.4560804E+00 ( 12.411eV) + 0.4254978E+00 ( 11.578eV) + 0.4250233E+00 ( 11.566eV) + 0.4134105E+00 ( 11.250eV) + 0.4106084E+00 ( 11.173eV) + 0.3938060E+00 ( 10.716eV) + 0.3838809E+00 ( 10.446eV) + 0.3632411E+00 ( 9.884eV) + 0.3456507E+00 ( 9.406eV) + 0.3300470E+00 ( 8.981eV) + 0.3213074E+00 ( 8.743eV) + 0.3080906E+00 ( 8.384eV) + 0.3054536E+00 ( 8.312eV) + 0.2941050E+00 ( 8.003eV) + 0.2854637E+00 ( 7.768eV) + 0.2718492E+00 ( 7.397eV) + 0.2530812E+00 ( 6.887eV) + 0.2198525E+00 ( 5.983eV) + 0.1998676E+00 ( 5.439eV) + 0.1954020E+00 ( 5.317eV) + 0.1916978E+00 ( 5.216eV) + 0.1664606E+00 ( 4.530eV) + 0.1630960E+00 ( 4.438eV) + 0.1173618E+00 ( 3.194eV) + -0.5869207E-01 ( -1.597eV) + -0.8226846E-01 ( -2.239eV) + -0.1212437E+00 ( -3.299eV) + -0.1504023E+00 ( -4.093eV) + -0.1649481E+00 ( -4.489eV) + -0.1747585E+00 ( -4.755eV) + -0.1856753E+00 ( -5.053eV) + -0.2362455E+00 ( -6.429eV) + -0.2554888E+00 ( -6.952eV) + -0.2904022E+00 ( -7.902eV) + -0.3154349E+00 ( -8.583eV) + -0.4088627E+00 ( -11.126eV) + + Total PSPW energy : -0.2088892532E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00365 -0.00971 0.00536 ) + 2 Si ( -0.00365 0.00971 -0.00536 ) + 3 Si ( 0.01118 -0.01581 -0.00120 ) + 4 Si ( -0.01118 0.01581 0.00120 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01313 -0.01542 -0.00243 ) + 7 Mg ( 0.01313 0.01542 0.00243 ) + 8 O ( 0.01533 -0.00076 -0.00147 ) + 9 O ( -0.01533 0.00076 0.00147 ) + 10 O ( 0.00866 0.00012 0.01161 ) + 11 O ( -0.00866 -0.00012 -0.01161 ) + 12 O ( -0.00388 -0.00690 0.00927 ) + 13 O ( 0.00388 0.00690 -0.00927 ) + 14 O ( -0.00510 0.00433 -0.00332 ) + 15 O ( 0.00510 -0.00433 0.00332 ) + 16 O ( -0.01330 -0.00364 0.02368 ) + 17 O ( 0.01330 0.00364 -0.02368 ) + 18 O ( 0.02358 -0.02456 -0.03722 ) + 19 O ( -0.02358 0.02456 0.03722 ) + 20 H ( -0.00556 -0.00953 -0.01213 ) + 21 H ( 0.00556 0.00953 0.01213 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.101440E+00 + |F|/nion = 0.483049E-02 + max|Fatom|= 0.504448E-01 ( 2.594eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04562 0.05088 -0.02307 ) + ( 0.07821 0.01819 -0.02920 ) + ( -0.00985 -0.02066 0.09712 ) + =================================================== + |S| = 0.14987E+00 + pressure = 0.536E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.04216 + dE/db = 0.01778 + dE/dc = 0.09930 + dE/dalpha = 0.29569 + dE/dbeta = 0.10487 + dE/dgamma = -0.52508 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305999E+01 + main loop : 0.147983E+02 + epilogue : 0.366900E-01 + total : 0.178950E+02 + cputime/step: 0.234894E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.104500E+00 0.165873E-02 + dot products : 0.228672E+01 0.362971E-01 + geodesic : 0.191721E+01 0.304319E-01 + ffm_dgemm : 0.345639E+00 0.548633E-02 + fmf_dgemm : 0.148034E+01 0.234974E-01 + m_diagonalize : 0.330918E-01 0.525266E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.223550E+00 0.354841E-02 + local pseudopotentials : 0.443101E-02 0.703335E-04 + non-local pseudopotentials : 0.306222E+01 0.486067E-01 + hartree potentials : 0.100665E-01 0.159786E-03 + ion-ion interaction : 0.184004E+01 0.292069E-01 + structure factors : 0.949283E-01 0.150680E-02 + phase factors : 0.691414E-04 0.109748E-05 + masking and packing : 0.296458E+00 0.470568E-02 + queue fft : 0.289024E+01 0.458768E-01 + queue fft (serial) : 0.158020E+01 0.250826E-01 + queue fft (message passing): 0.106699E+01 0.169364E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 90 -208.88925322 7.2D-04 0.40166 0.11697 0.00036 0.00158 7343.2 + ok ok + + Forcing step in negative mode 1 eval=-3.3D+01 grad= 9.4D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.43 + Restricting overall step due to uphill motion. alpha= 0.22 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967586916270 48.00000000000000 3.2413083729920800E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.180 0.835 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.615 b= 10.964 c= 10.048 + alpha= 89.756 beta= 90.202 gamma= 91.932 + omega= 728.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62419781 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088715448E+03 -0.17203E-03 0.26680E-01 + 20 -0.2088718404E+03 -0.23783E-05 0.99057E-05 + 30 -0.2088718449E+03 -0.41911E-07 0.11700E-06 + 40 -0.2088718450E+03 -0.88748E-09 0.17972E-08 + 50 -0.2088718450E+03 -0.49386E-09 0.26111E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088718450E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2254448503E+02 ( 0.46968E+00/electron) + hartree energy : 0.4590865748E+02 ( 0.95643E+00/electron) + exc-corr energy : -0.5257824293E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2009232635E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1482287376E+03 ( 0.30881E+01/electron) + V_local (planewave) : -0.1453313398E+03 ( -0.30277E+01/electron) + V_nl (planewave) : -0.4176393872E+01 ( -0.87008E-01/electron) + V_Coul (planewave) : 0.9181731495E+02 ( 0.19129E+01/electron) + V_xc. (planewave) : -0.6799383386E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8479074611E+00 + + orbital energies: + 0.6163961E+00 ( 16.773eV) + 0.6025059E+00 ( 16.395eV) + 0.5810974E+00 ( 15.813eV) + 0.5760289E+00 ( 15.675eV) + 0.5554569E+00 ( 15.115eV) + 0.5349469E+00 ( 14.557eV) + 0.5207039E+00 ( 14.169eV) + 0.5169103E+00 ( 14.066eV) + 0.4947997E+00 ( 13.464eV) + 0.4881961E+00 ( 13.285eV) + 0.4678798E+00 ( 12.732eV) + 0.4663301E+00 ( 12.690eV) + 0.4568739E+00 ( 12.432eV) + 0.4285873E+00 ( 11.663eV) + 0.4281249E+00 ( 11.650eV) + 0.4138022E+00 ( 11.260eV) + 0.4136658E+00 ( 11.257eV) + 0.3964600E+00 ( 10.788eV) + 0.3857782E+00 ( 10.498eV) + 0.3609702E+00 ( 9.823eV) + 0.3489394E+00 ( 9.495eV) + 0.3325303E+00 ( 9.049eV) + 0.3269675E+00 ( 8.897eV) + 0.3132190E+00 ( 8.523eV) + 0.3030985E+00 ( 8.248eV) + 0.2904247E+00 ( 7.903eV) + 0.2901785E+00 ( 7.896eV) + 0.2755020E+00 ( 7.497eV) + 0.2530537E+00 ( 6.886eV) + 0.2240807E+00 ( 6.098eV) + 0.1992689E+00 ( 5.422eV) + 0.1961426E+00 ( 5.337eV) + 0.1953224E+00 ( 5.315eV) + 0.1657465E+00 ( 4.510eV) + 0.1652613E+00 ( 4.497eV) + 0.1238629E+00 ( 3.371eV) + -0.6360136E-01 ( -1.731eV) + -0.8098152E-01 ( -2.204eV) + -0.1219271E+00 ( -3.318eV) + -0.1499729E+00 ( -4.081eV) + -0.1589478E+00 ( -4.325eV) + -0.1758261E+00 ( -4.785eV) + -0.1860718E+00 ( -5.063eV) + -0.2387534E+00 ( -6.497eV) + -0.2532023E+00 ( -6.890eV) + -0.2875052E+00 ( -7.823eV) + -0.3115037E+00 ( -8.477eV) + -0.4085781E+00 ( -11.118eV) + + Total PSPW energy : -0.2088718450E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307907E+01 + main loop : 0.153911E+02 + epilogue : 0.372920E-01 + total : 0.185075E+02 + cputime/step: 0.163736E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115189E+00 0.122541E-02 + dot products : 0.311904E+01 0.331813E-01 + geodesic : 0.287873E+01 0.306248E-01 + ffm_dgemm : 0.504761E+00 0.536980E-02 + fmf_dgemm : 0.220147E+01 0.234199E-01 + m_diagonalize : 0.482945E-01 0.513772E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332627E+00 0.353858E-02 + local pseudopotentials : 0.600100E-03 0.638404E-05 + non-local pseudopotentials : 0.407938E+01 0.433977E-01 + hartree potentials : 0.145726E-01 0.155028E-03 + ion-ion interaction : 0.148496E+01 0.157975E-01 + structure factors : 0.124073E+00 0.131992E-02 + phase factors : 0.708103E-04 0.753301E-06 + masking and packing : 0.416922E+00 0.443534E-02 + queue fft : 0.435581E+01 0.463384E-01 + queue fft (serial) : 0.234371E+01 0.249331E-01 + queue fft (message passing): 0.163764E+01 0.174217E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:57 2011 <<< + Line search: + step= 0.22 grad=-6.7D-02 hess= 6.9D-01 energy= -208.871845 mode=bracket + new step= 0.05 predicted energy= -208.890888 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.162 0.832 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.967 c= 10.050 + alpha= 89.773 beta= 90.249 gamma= 91.768 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493286 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088804312E+03 -0.11157E-03 0.15960E-01 + 20 -0.2088806223E+03 -0.15313E-05 0.63884E-05 + 30 -0.2088806252E+03 -0.26779E-07 0.77327E-07 + 40 -0.2088806253E+03 -0.46094E-09 0.11416E-08 + 50 -0.2088806253E+03 -0.40633E-09 0.18506E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088806253E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2246632340E+02 ( 0.46805E+00/electron) + hartree energy : 0.4594613811E+02 ( 0.95721E+00/electron) + exc-corr energy : -0.5255944866E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008110853E+03 ( -0.95624E+01/ion) + + kinetic (planewave) : 0.1481605355E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454360010E+03 ( -0.30299E+01/electron) + V_nl (planewave) : -0.4180763897E+01 ( -0.87099E-01/electron) + V_Coul (planewave) : 0.9189227622E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796972342E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8483649960E+00 + + orbital energies: + 0.6176160E+00 ( 16.806eV) + 0.6045377E+00 ( 16.450eV) + 0.5810901E+00 ( 15.812eV) + 0.5763293E+00 ( 15.683eV) + 0.5538582E+00 ( 15.071eV) + 0.5327291E+00 ( 14.496eV) + 0.5213598E+00 ( 14.187eV) + 0.5160710E+00 ( 14.043eV) + 0.4967741E+00 ( 13.518eV) + 0.4881008E+00 ( 13.282eV) + 0.4708648E+00 ( 12.813eV) + 0.4653557E+00 ( 12.663eV) + 0.4564101E+00 ( 12.420eV) + 0.4260929E+00 ( 11.595eV) + 0.4257541E+00 ( 11.585eV) + 0.4135121E+00 ( 11.252eV) + 0.4114782E+00 ( 11.197eV) + 0.3944474E+00 ( 10.734eV) + 0.3844030E+00 ( 10.460eV) + 0.3628170E+00 ( 9.873eV) + 0.3464585E+00 ( 9.428eV) + 0.3304071E+00 ( 8.991eV) + 0.3227094E+00 ( 8.781eV) + 0.3094133E+00 ( 8.420eV) + 0.3050872E+00 ( 8.302eV) + 0.2931424E+00 ( 7.977eV) + 0.2866354E+00 ( 7.800eV) + 0.2726610E+00 ( 7.420eV) + 0.2530533E+00 ( 6.886eV) + 0.2208183E+00 ( 6.009eV) + 0.1989683E+00 ( 5.414eV) + 0.1963169E+00 ( 5.342eV) + 0.1927282E+00 ( 5.244eV) + 0.1663576E+00 ( 4.527eV) + 0.1634595E+00 ( 4.448eV) + 0.1187699E+00 ( 3.232eV) + -0.5984749E-01 ( -1.629eV) + -0.8196260E-01 ( -2.230eV) + -0.1213668E+00 ( -3.303eV) + -0.1504722E+00 ( -4.095eV) + -0.1636787E+00 ( -4.454eV) + -0.1751791E+00 ( -4.767eV) + -0.1859528E+00 ( -5.060eV) + -0.2367101E+00 ( -6.441eV) + -0.2549465E+00 ( -6.938eV) + -0.2897599E+00 ( -7.885eV) + -0.3146740E+00 ( -8.563eV) + -0.4088759E+00 ( -11.126eV) + + Total PSPW energy : -0.2088806253E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306693E+01 + main loop : 0.152961E+02 + epilogue : 0.366418E-01 + total : 0.183997E+02 + cputime/step: 0.159335E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.119815E+00 0.124807E-02 + dot products : 0.302926E+01 0.315548E-01 + geodesic : 0.276232E+01 0.287741E-01 + ffm_dgemm : 0.513049E+00 0.534426E-02 + fmf_dgemm : 0.213344E+01 0.222233E-01 + m_diagonalize : 0.491009E-01 0.511467E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341024E+00 0.355234E-02 + local pseudopotentials : 0.575066E-03 0.599027E-05 + non-local pseudopotentials : 0.394058E+01 0.410477E-01 + hartree potentials : 0.142040E-01 0.147959E-03 + ion-ion interaction : 0.148559E+01 0.154749E-01 + structure factors : 0.122239E+00 0.127332E-02 + phase factors : 0.579357E-04 0.603497E-06 + masking and packing : 0.464579E+00 0.483936E-02 + queue fft : 0.451729E+01 0.470551E-01 + queue fft (serial) : 0.242896E+01 0.253016E-01 + queue fft (message passing): 0.171826E+01 0.178985E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.260 gamma= 91.732 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509502 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088866253E+03 -0.61552E-05 0.77872E-03 + 20 -0.2088866357E+03 -0.83763E-07 0.34714E-06 + 30 -0.2088866359E+03 -0.16754E-08 0.46632E-08 + 40 -0.2088866359E+03 -0.86540E-09 0.19066E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088866359E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2244983031E+02 ( 0.46770E+00/electron) + hartree energy : 0.4595989246E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5255604354E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007859225E+03 ( -0.95612E+01/ion) + + kinetic (planewave) : 0.1481589060E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454724542E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4191014040E+01 ( -0.87313E-01/electron) + V_Coul (planewave) : 0.9191978493E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6796539233E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8484746485E+00 + + orbital energies: + 0.6177398E+00 ( 16.810eV) + 0.6047724E+00 ( 16.457eV) + 0.5809609E+00 ( 15.809eV) + 0.5763826E+00 ( 15.684eV) + 0.5535990E+00 ( 15.064eV) + 0.5325528E+00 ( 14.492eV) + 0.5215455E+00 ( 14.192eV) + 0.5161003E+00 ( 14.044eV) + 0.4974496E+00 ( 13.536eV) + 0.4882280E+00 ( 13.285eV) + 0.4713221E+00 ( 12.825eV) + 0.4653485E+00 ( 12.663eV) + 0.4561334E+00 ( 12.412eV) + 0.4256756E+00 ( 11.583eV) + 0.4251919E+00 ( 11.570eV) + 0.4134443E+00 ( 11.250eV) + 0.4107749E+00 ( 11.178eV) + 0.3939397E+00 ( 10.720eV) + 0.3840964E+00 ( 10.452eV) + 0.3631424E+00 ( 9.882eV) + 0.3457932E+00 ( 9.410eV) + 0.3301698E+00 ( 8.984eV) + 0.3215900E+00 ( 8.751eV) + 0.3084116E+00 ( 8.392eV) + 0.3054256E+00 ( 8.311eV) + 0.2938608E+00 ( 7.996eV) + 0.2857976E+00 ( 7.777eV) + 0.2719841E+00 ( 7.401eV) + 0.2530860E+00 ( 6.887eV) + 0.2200832E+00 ( 5.989eV) + 0.1996363E+00 ( 5.432eV) + 0.1956704E+00 ( 5.325eV) + 0.1919974E+00 ( 5.225eV) + 0.1664307E+00 ( 4.529eV) + 0.1631544E+00 ( 4.440eV) + 0.1177462E+00 ( 3.204eV) + -0.5899834E-01 ( -1.605eV) + -0.8221010E-01 ( -2.237eV) + -0.1212811E+00 ( -3.300eV) + -0.1504166E+00 ( -4.093eV) + -0.1646347E+00 ( -4.480eV) + -0.1748805E+00 ( -4.759eV) + -0.1857731E+00 ( -5.055eV) + -0.2363507E+00 ( -6.431eV) + -0.2553753E+00 ( -6.949eV) + -0.2902773E+00 ( -7.899eV) + -0.3152478E+00 ( -8.578eV) + -0.4088766E+00 ( -11.126eV) + + Total PSPW energy : -0.2088866359E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306184E+01 + main loop : 0.117284E+02 + epilogue : 0.377491E-01 + total : 0.148280E+02 + cputime/step: 0.160664E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.899544E-01 0.123225E-02 + dot products : 0.237596E+01 0.325473E-01 + geodesic : 0.211127E+01 0.289215E-01 + ffm_dgemm : 0.393602E+00 0.539181E-02 + fmf_dgemm : 0.159048E+01 0.217874E-01 + m_diagonalize : 0.379999E-01 0.520546E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258842E+00 0.354578E-02 + local pseudopotentials : 0.576973E-03 0.790374E-05 + non-local pseudopotentials : 0.302975E+01 0.415035E-01 + hartree potentials : 0.113847E-01 0.155955E-03 + ion-ion interaction : 0.118752E+01 0.162674E-01 + structure factors : 0.974526E-01 0.133497E-02 + phase factors : 0.641346E-04 0.878556E-06 + masking and packing : 0.330386E+00 0.452583E-02 + queue fft : 0.334980E+01 0.458876E-01 + queue fft (serial) : 0.182262E+01 0.249674E-01 + queue fft (message passing): 0.124188E+01 0.170120E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.267 gamma= 91.708 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520324 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088901205E+03 -0.27351E-05 0.35200E-03 + 20 -0.2088901251E+03 -0.36248E-07 0.14895E-06 + 30 -0.2088901252E+03 -0.76430E-09 0.20192E-08 + 40 -0.2088901252E+03 -0.52522E-09 0.26248E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088901252E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243971470E+02 ( 0.46749E+00/electron) + hartree energy : 0.4596945717E+02 ( 0.95770E+00/electron) + exc-corr energy : -0.5255376401E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007691149E+03 ( -0.95604E+01/ion) + + kinetic (planewave) : 0.1481590758E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454966438E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4199135420E+01 ( -0.87482E-01/electron) + V_Coul (planewave) : 0.9193891434E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6796249619E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485430975E+00 + + orbital energies: + 0.6179367E+00 ( 16.815eV) + 0.6049609E+00 ( 16.462eV) + 0.5809737E+00 ( 15.809eV) + 0.5765053E+00 ( 15.688eV) + 0.5533535E+00 ( 15.058eV) + 0.5323966E+00 ( 14.487eV) + 0.5216999E+00 ( 14.196eV) + 0.5160959E+00 ( 14.044eV) + 0.4978879E+00 ( 13.548eV) + 0.4883104E+00 ( 13.288eV) + 0.4715270E+00 ( 12.831eV) + 0.4653674E+00 ( 12.663eV) + 0.4560398E+00 ( 12.410eV) + 0.4252924E+00 ( 11.573eV) + 0.4247973E+00 ( 11.559eV) + 0.4133100E+00 ( 11.247eV) + 0.4103235E+00 ( 11.166eV) + 0.3936597E+00 ( 10.712eV) + 0.3837667E+00 ( 10.443eV) + 0.3632866E+00 ( 9.886eV) + 0.3455089E+00 ( 9.402eV) + 0.3300006E+00 ( 8.980eV) + 0.3209890E+00 ( 8.735eV) + 0.3078283E+00 ( 8.376eV) + 0.3055667E+00 ( 8.315eV) + 0.2943469E+00 ( 8.010eV) + 0.2852029E+00 ( 7.761eV) + 0.2716893E+00 ( 7.393eV) + 0.2530833E+00 ( 6.887eV) + 0.2196419E+00 ( 5.977eV) + 0.2000943E+00 ( 5.445eV) + 0.1951716E+00 ( 5.311eV) + 0.1914467E+00 ( 5.210eV) + 0.1664487E+00 ( 4.529eV) + 0.1630463E+00 ( 4.437eV) + 0.1170752E+00 ( 3.186eV) + -0.5843429E-01 ( -1.590eV) + -0.8235544E-01 ( -2.241eV) + -0.1212339E+00 ( -3.299eV) + -0.1503988E+00 ( -4.093eV) + -0.1652651E+00 ( -4.497eV) + -0.1746655E+00 ( -4.753eV) + -0.1855959E+00 ( -5.050eV) + -0.2361582E+00 ( -6.426eV) + -0.2556286E+00 ( -6.956eV) + -0.2905484E+00 ( -7.906eV) + -0.3156269E+00 ( -8.589eV) + -0.4088634E+00 ( -11.126eV) + + Total PSPW energy : -0.2088901252E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306225E+01 + main loop : 0.113746E+02 + epilogue : 0.376248E-01 + total : 0.144745E+02 + cputime/step: 0.155817E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.896244E-01 0.122773E-02 + dot products : 0.221172E+01 0.302975E-01 + geodesic : 0.208579E+01 0.285725E-01 + ffm_dgemm : 0.377930E+00 0.517712E-02 + fmf_dgemm : 0.157331E+01 0.215522E-01 + m_diagonalize : 0.364838E-01 0.499778E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.259009E+00 0.354807E-02 + local pseudopotentials : 0.617981E-03 0.846549E-05 + non-local pseudopotentials : 0.288231E+01 0.394837E-01 + hartree potentials : 0.108283E-01 0.148332E-03 + ion-ion interaction : 0.118842E+01 0.162797E-01 + structure factors : 0.937715E-01 0.128454E-02 + phase factors : 0.650883E-04 0.891620E-06 + masking and packing : 0.327786E+00 0.449022E-02 + queue fft : 0.330298E+01 0.452463E-01 + queue fft (serial) : 0.182131E+01 0.249495E-01 + queue fft (message passing): 0.120856E+01 0.165556E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.576 -0.153 0.831 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.630 b= 10.968 c= 10.051 + alpha= 89.782 beta= 90.274 gamma= 91.684 + omega= 730.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62531157 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088884587E+03 -0.22154E-05 0.34375E-03 + 20 -0.2088884625E+03 -0.31183E-07 0.12575E-06 + 30 -0.2088884625E+03 -0.62522E-09 0.16422E-08 + 40 -0.2088884625E+03 -0.44380E-09 0.22555E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:12:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088884625E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2242977609E+02 ( 0.46729E+00/electron) + hartree energy : 0.4597364610E+02 ( 0.95778E+00/electron) + exc-corr energy : -0.5255024671E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007522977E+03 ( -0.95596E+01/ion) + + kinetic (planewave) : 0.1481413365E+03 ( 0.30863E+01/electron) + V_local (planewave) : -0.1455057829E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4195117805E+01 ( -0.87398E-01/electron) + V_Coul (planewave) : 0.9194729220E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6795795189E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8485920499E+00 + + orbital energies: + 0.6181604E+00 ( 16.821eV) + 0.6051842E+00 ( 16.468eV) + 0.5809412E+00 ( 15.808eV) + 0.5765418E+00 ( 15.689eV) + 0.5532084E+00 ( 15.054eV) + 0.5321903E+00 ( 14.482eV) + 0.5218464E+00 ( 14.200eV) + 0.5160602E+00 ( 14.043eV) + 0.4982714E+00 ( 13.559eV) + 0.4883661E+00 ( 13.289eV) + 0.4718100E+00 ( 12.839eV) + 0.4654086E+00 ( 12.665eV) + 0.4559634E+00 ( 12.407eV) + 0.4249956E+00 ( 11.565eV) + 0.4244361E+00 ( 11.550eV) + 0.4131920E+00 ( 11.244eV) + 0.4099451E+00 ( 11.155eV) + 0.3933506E+00 ( 10.704eV) + 0.3835544E+00 ( 10.437eV) + 0.3634696E+00 ( 9.891eV) + 0.3452055E+00 ( 9.394eV) + 0.3298909E+00 ( 8.977eV) + 0.3203794E+00 ( 8.718eV) + 0.3072678E+00 ( 8.361eV) + 0.3057918E+00 ( 8.321eV) + 0.2948142E+00 ( 8.022eV) + 0.2847222E+00 ( 7.748eV) + 0.2714171E+00 ( 7.386eV) + 0.2530720E+00 ( 6.886eV) + 0.2191971E+00 ( 5.965eV) + 0.2005232E+00 ( 5.457eV) + 0.1946968E+00 ( 5.298eV) + 0.1909497E+00 ( 5.196eV) + 0.1665010E+00 ( 4.531eV) + 0.1629433E+00 ( 4.434eV) + 0.1165074E+00 ( 3.170eV) + -0.5797132E-01 ( -1.577eV) + -0.8257182E-01 ( -2.247eV) + -0.1212616E+00 ( -3.300eV) + -0.1504230E+00 ( -4.093eV) + -0.1659345E+00 ( -4.515eV) + -0.1744974E+00 ( -4.748eV) + -0.1854578E+00 ( -5.047eV) + -0.2360374E+00 ( -6.423eV) + -0.2559411E+00 ( -6.965eV) + -0.2908717E+00 ( -7.915eV) + -0.3160348E+00 ( -8.600eV) + -0.4088846E+00 ( -11.126eV) + + Total PSPW energy : -0.2088884625E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307170E+01 + main loop : 0.117512E+02 + epilogue : 0.380430E-01 + total : 0.148609E+02 + cputime/step: 0.165509E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.879993E-01 0.123943E-02 + dot products : 0.239479E+01 0.337295E-01 + geodesic : 0.215411E+01 0.303396E-01 + ffm_dgemm : 0.384422E+00 0.541440E-02 + fmf_dgemm : 0.161625E+01 0.227641E-01 + m_diagonalize : 0.371377E-01 0.523067E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251782E+00 0.354623E-02 + local pseudopotentials : 0.587940E-03 0.828085E-05 + non-local pseudopotentials : 0.310412E+01 0.437199E-01 + hartree potentials : 0.112648E-01 0.158659E-03 + ion-ion interaction : 0.118576E+01 0.167008E-01 + structure factors : 0.967140E-01 0.136217E-02 + phase factors : 0.612736E-04 0.863008E-06 + masking and packing : 0.320937E+00 0.452025E-02 + queue fft : 0.330335E+01 0.465261E-01 + queue fft (serial) : 0.177583E+01 0.250116E-01 + queue fft (message passing): 0.124465E+01 0.175303E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:12:00 2011 <<< +warning: line search wanted E= -208.890888 found E= -208.880625 Flipped sign to alpha=-0.01 + + -------- + Step 91 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06261879 5.29976480 3.27441915 + 2 Si 14.0000 4.12967042 5.50837514 7.55871515 + 3 Si 14.0000 1.06464199 9.78503567 4.39352793 + 4 Si 14.0000 4.12764722 1.02310427 6.43960637 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84592886 7.72051143 8.99282267 + 7 Mg 12.0000 4.34636035 3.08762851 1.84031163 + 8 O 8.0000 0.94905432 8.22649532 1.87432448 + 9 O 8.0000 4.24323489 2.58164462 8.95880982 + 10 O 8.0000 3.58851748 6.72506041 4.34386666 + 11 O 8.0000 1.60377173 4.08307953 6.48926764 + 12 O 8.0000 1.60955940 4.45272967 0.41549027 + 13 O 8.0000 3.58272981 6.35541028 10.41764403 + 14 O 8.0000 1.70301745 1.37740778 2.74026846 + 15 O 8.0000 3.48927176 9.43073217 8.09286584 + 16 O 8.0000 4.51891679 10.41265190 3.90937837 + 17 O 8.0000 0.67337243 0.39548804 6.92375593 + 18 O 8.0000 -0.04745029 7.33180229 5.88682343 + 19 O 8.0000 5.23973951 3.47633766 4.94631087 + 20 H 1.0000 4.68184160 7.56544820 3.08680510 + 21 H 1.0000 0.51044762 3.24269174 7.74632920 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.267 gamma= 91.708 + omega= 730.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:12:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.267 gamma= 91.708 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520324 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:12:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088901213E+03 -0.22168E-05 0.34386E-03 + 20 -0.2088901251E+03 -0.30701E-07 0.12538E-06 + 30 -0.2088901252E+03 -0.59975E-09 0.15841E-08 + 40 -0.2088901252E+03 -0.42627E-09 0.21614E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:12:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088901252E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243970489E+02 ( 0.46749E+00/electron) + hartree energy : 0.4596944689E+02 ( 0.95770E+00/electron) + exc-corr energy : -0.5255376217E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007691149E+03 ( -0.95604E+01/ion) + + kinetic (planewave) : 0.1481590636E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454966302E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4199128438E+01 ( -0.87482E-01/electron) + V_Coul (planewave) : 0.9193889377E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6796249388E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485431513E+00 + + orbital energies: + 0.6179367E+00 ( 16.815eV) + 0.6049608E+00 ( 16.462eV) + 0.5809734E+00 ( 15.809eV) + 0.5765053E+00 ( 15.688eV) + 0.5533535E+00 ( 15.058eV) + 0.5323964E+00 ( 14.487eV) + 0.5216998E+00 ( 14.196eV) + 0.5160956E+00 ( 14.044eV) + 0.4978878E+00 ( 13.548eV) + 0.4883100E+00 ( 13.288eV) + 0.4715268E+00 ( 12.831eV) + 0.4653672E+00 ( 12.663eV) + 0.4560398E+00 ( 12.410eV) + 0.4252924E+00 ( 11.573eV) + 0.4247973E+00 ( 11.559eV) + 0.4133099E+00 ( 11.247eV) + 0.4103236E+00 ( 11.166eV) + 0.3936598E+00 ( 10.712eV) + 0.3837668E+00 ( 10.443eV) + 0.3632867E+00 ( 9.886eV) + 0.3455089E+00 ( 9.402eV) + 0.3300008E+00 ( 8.980eV) + 0.3209887E+00 ( 8.735eV) + 0.3078287E+00 ( 8.377eV) + 0.3055667E+00 ( 8.315eV) + 0.2943467E+00 ( 8.010eV) + 0.2852025E+00 ( 7.761eV) + 0.2716892E+00 ( 7.393eV) + 0.2530832E+00 ( 6.887eV) + 0.2196416E+00 ( 5.977eV) + 0.2000943E+00 ( 5.445eV) + 0.1951715E+00 ( 5.311eV) + 0.1914464E+00 ( 5.210eV) + 0.1664485E+00 ( 4.529eV) + 0.1630460E+00 ( 4.437eV) + 0.1170751E+00 ( 3.186eV) + -0.5843444E-01 ( -1.590eV) + -0.8235579E-01 ( -2.241eV) + -0.1212341E+00 ( -3.299eV) + -0.1503985E+00 ( -4.093eV) + -0.1652647E+00 ( -4.497eV) + -0.1746659E+00 ( -4.753eV) + -0.1855963E+00 ( -5.050eV) + -0.2361580E+00 ( -6.426eV) + -0.2556293E+00 ( -6.956eV) + -0.2905486E+00 ( -7.906eV) + -0.3156267E+00 ( -8.589eV) + -0.4088636E+00 ( -11.126eV) + + Total PSPW energy : -0.2088901252E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00364 -0.00991 0.00528 ) + 2 Si ( -0.00364 0.00991 -0.00528 ) + 3 Si ( 0.01122 -0.01610 -0.00090 ) + 4 Si ( -0.01122 0.01610 0.00090 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01307 -0.01583 -0.00258 ) + 7 Mg ( 0.01307 0.01583 0.00258 ) + 8 O ( 0.01484 -0.00113 -0.00211 ) + 9 O ( -0.01484 0.00113 0.00211 ) + 10 O ( 0.00841 -0.00003 0.01192 ) + 11 O ( -0.00841 0.00003 -0.01192 ) + 12 O ( -0.00317 -0.00617 0.01017 ) + 13 O ( 0.00317 0.00617 -0.01017 ) + 14 O ( -0.00428 0.00452 -0.00404 ) + 15 O ( 0.00428 -0.00452 0.00404 ) + 16 O ( -0.01265 -0.00384 0.02383 ) + 17 O ( 0.01265 0.00384 -0.02383 ) + 18 O ( 0.02424 -0.02472 -0.03740 ) + 19 O ( -0.02424 0.02472 0.03740 ) + 20 H ( -0.00552 -0.00966 -0.01185 ) + 21 H ( 0.00552 0.00966 0.01185 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102011E+00 + |F|/nion = 0.485767E-02 + max|Fatom|= 0.509601E-01 ( 2.620eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04458 0.05081 -0.02341 ) + ( 0.07805 0.01811 -0.02952 ) + ( -0.01045 -0.02097 0.09739 ) + =================================================== + |S| = 0.14981E+00 + pressure = 0.534E-01 au + = 0.157E+02 Mbar + = 0.157E+04 GPa + = 0.155E+08 atm + + + dE/da = 0.04108 + dE/db = 0.01770 + dE/dc = 0.09961 + dE/dalpha = 0.29893 + dE/dbeta = 0.10796 + dE/dgamma = -0.52386 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304508E+01 + main loop : 0.162183E+02 + epilogue : 0.359721E-01 + total : 0.192993E+02 + cputime/step: 0.228426E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.113272E+00 0.159539E-02 + dot products : 0.258074E+01 0.363484E-01 + geodesic : 0.211746E+01 0.298234E-01 + ffm_dgemm : 0.381172E+00 0.536862E-02 + fmf_dgemm : 0.158821E+01 0.223691E-01 + m_diagonalize : 0.369782E-01 0.520820E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253174E+00 0.356583E-02 + local pseudopotentials : 0.445771E-02 0.627847E-04 + non-local pseudopotentials : 0.341056E+01 0.480360E-01 + hartree potentials : 0.113122E-01 0.159327E-03 + ion-ion interaction : 0.212613E+01 0.299455E-01 + structure factors : 0.112049E+00 0.157816E-02 + phase factors : 0.672340E-04 0.946958E-06 + masking and packing : 0.330131E+00 0.464974E-02 + queue fft : 0.326803E+01 0.460286E-01 + queue fft (serial) : 0.176520E+01 0.248620E-01 + queue fft (message passing): 0.122471E+01 0.172495E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:12:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 91 -208.89012518 -8.7D-04 0.40427 0.11789 0.00030 0.00130 7443.6 + ok ok + + Forcing step in negative mode 1 eval=-3.4D+01 grad= 9.4D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.33 Restricting overall step due to uphill motion. alpha= 0.30 **************************************************** * * @@ -283103,7 +122822,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:47:58 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:12:19 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -283133,7 +122852,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99982781226854 47.99999999999999 1.7218773145799560E-004 + 47.99959025511304 48.00000000000000 4.0974488695866285E-004 number of processors used: 1 processor grid : 1 x 1 @@ -283190,20 +122909,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.252 0.455 9.619 > - reciprocal: b1=< 0.937 0.019 0.121 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.667 b= 11.244 c= 9.711 - alpha= 86.586 beta= 92.105 gamma= 93.740 - omega= 724.8 + lattice: a1=< 6.557 -0.192 0.835 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.613 b= 10.963 c= 10.048 + alpha= 89.749 beta= 90.199 gamma= 92.045 + omega= 727.9 - density cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1661 waves 1661 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62570706 + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62409033 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -283218,85 +122937,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:48:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:12:22 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2088975509E+03 -0.24740E-04 0.42449E-02 - 20 -0.2088975946E+03 -0.28404E-06 0.13203E-05 - 30 -0.2088975952E+03 -0.55164E-08 0.12417E-07 - 40 -0.2088975952E+03 -0.82910E-09 0.16713E-09 + 10 -0.2088728498E+03 -0.52515E-03 0.82175E-01 + 20 -0.2088737516E+03 -0.73609E-05 0.30736E-04 + 30 -0.2088737654E+03 -0.12494E-06 0.35393E-06 + 40 -0.2088737657E+03 -0.25601E-08 0.54564E-08 + 50 -0.2088737657E+03 -0.84422E-09 0.46049E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:48:13 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:12:38 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2088975952E+03 ( -0.99475E+01/ion) - total orbital energy: 0.2251622735E+02 ( 0.46909E+00/electron) - hartree energy : 0.4516989601E+02 ( 0.94104E+00/electron) - exc-corr energy : -0.5271411149E+02 ( -0.10982E+01/electron) - ion-ion energy : -0.2016919462E+03 ( -0.96044E+01/ion) + total energy : -0.2088737657E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2256093264E+02 ( 0.47002E+00/electron) + hartree energy : 0.4592232213E+02 ( 0.95672E+00/electron) + exc-corr energy : -0.5258484748E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.2009299447E+03 ( -0.95681E+01/ion) - kinetic (planewave) : 0.1488200962E+03 ( 0.31004E+01/electron) - V_local (planewave) : -0.1443613906E+03 ( -0.30075E+01/electron) - V_nl (planewave) : -0.4120139198E+01 ( -0.85836E-01/electron) - V_Coul (planewave) : 0.9033979202E+02 ( 0.18821E+01/electron) - V_xc. (planewave) : -0.6816213110E+02 ( -0.14200E+01/electron) - Virial Coefficient : -0.8487017014E+00 + kinetic (planewave) : 0.1482589544E+03 ( 0.30887E+01/electron) + V_local (planewave) : -0.1453660907E+03 ( -0.30285E+01/electron) + V_nl (planewave) : -0.4174159297E+01 ( -0.86962E-01/electron) + V_Coul (planewave) : 0.9184464425E+02 ( 0.19134E+01/electron) + V_xc. (planewave) : -0.6800241596E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8478275208E+00 orbital energies: - 0.6079991E+00 ( 16.545eV) - 0.5944514E+00 ( 16.176eV) - 0.5830591E+00 ( 15.866eV) - 0.5543812E+00 ( 15.086eV) - 0.5480080E+00 ( 14.912eV) - 0.5296281E+00 ( 14.412eV) - 0.5211826E+00 ( 14.182eV) - 0.5140631E+00 ( 13.988eV) - 0.4909054E+00 ( 13.358eV) - 0.4844725E+00 ( 13.183eV) - 0.4640521E+00 ( 12.628eV) - 0.4615938E+00 ( 12.561eV) - 0.4560993E+00 ( 12.411eV) - 0.4429997E+00 ( 12.055eV) - 0.4353502E+00 ( 11.847eV) - 0.4323381E+00 ( 11.765eV) - 0.4067162E+00 ( 11.067eV) - 0.4052518E+00 ( 11.028eV) - 0.3880727E+00 ( 10.560eV) - 0.3527483E+00 ( 9.599eV) - 0.3417330E+00 ( 9.299eV) - 0.3365707E+00 ( 9.159eV) - 0.3316687E+00 ( 9.025eV) - 0.3094454E+00 ( 8.421eV) - 0.3023847E+00 ( 8.228eV) - 0.2978965E+00 ( 8.106eV) - 0.2844732E+00 ( 7.741eV) - 0.2721844E+00 ( 7.407eV) - 0.2526345E+00 ( 6.875eV) - 0.2334995E+00 ( 6.354eV) - 0.2111503E+00 ( 5.746eV) - 0.2018752E+00 ( 5.493eV) - 0.1749034E+00 ( 4.759eV) - 0.1719705E+00 ( 4.680eV) - 0.1699408E+00 ( 4.624eV) - 0.1310485E+00 ( 3.566eV) - -0.7410359E-01 ( -2.016eV) - -0.8228448E-01 ( -2.239eV) - -0.1372017E+00 ( -3.733eV) - -0.1454622E+00 ( -3.958eV) - -0.1575987E+00 ( -4.289eV) - -0.1838442E+00 ( -5.003eV) - -0.1849812E+00 ( -5.034eV) - -0.2335972E+00 ( -6.357eV) - -0.2508581E+00 ( -6.826eV) - -0.2863638E+00 ( -7.792eV) - -0.2986738E+00 ( -8.127eV) - -0.4036693E+00 ( -10.984eV) + 0.6156628E+00 ( 16.753eV) + 0.5982008E+00 ( 16.278eV) + 0.5796441E+00 ( 15.773eV) + 0.5750091E+00 ( 15.647eV) + 0.5566157E+00 ( 15.146eV) + 0.5352237E+00 ( 14.564eV) + 0.5195232E+00 ( 14.137eV) + 0.5169225E+00 ( 14.066eV) + 0.4932672E+00 ( 13.423eV) + 0.4883474E+00 ( 13.289eV) + 0.4675029E+00 ( 12.722eV) + 0.4632803E+00 ( 12.607eV) + 0.4568977E+00 ( 12.433eV) + 0.4308011E+00 ( 11.723eV) + 0.4303563E+00 ( 11.711eV) + 0.4139970E+00 ( 11.266eV) + 0.4132224E+00 ( 11.244eV) + 0.3977363E+00 ( 10.823eV) + 0.3862709E+00 ( 10.511eV) + 0.3584347E+00 ( 9.754eV) + 0.3510948E+00 ( 9.554eV) + 0.3358717E+00 ( 9.140eV) + 0.3288064E+00 ( 8.947eV) + 0.3152456E+00 ( 8.578eV) + 0.2999817E+00 ( 8.163eV) + 0.2926691E+00 ( 7.964eV) + 0.2876268E+00 ( 7.827eV) + 0.2778538E+00 ( 7.561eV) + 0.2529999E+00 ( 6.885eV) + 0.2264939E+00 ( 6.163eV) + 0.2005177E+00 ( 5.456eV) + 0.1984630E+00 ( 5.400eV) + 0.1916542E+00 ( 5.215eV) + 0.1675082E+00 ( 4.558eV) + 0.1640638E+00 ( 4.464eV) + 0.1288067E+00 ( 3.505eV) + -0.6822820E-01 ( -1.857eV) + -0.8127712E-01 ( -2.212eV) + -0.1237203E+00 ( -3.367eV) + -0.1497220E+00 ( -4.074eV) + -0.1551772E+00 ( -4.223eV) + -0.1762288E+00 ( -4.795eV) + -0.1857153E+00 ( -5.054eV) + -0.2421678E+00 ( -6.590eV) + -0.2519721E+00 ( -6.857eV) + -0.2854813E+00 ( -7.768eV) + -0.3084471E+00 ( -8.393eV) + -0.4079702E+00 ( -11.102eV) - Total PSPW energy : -0.2088975952E+03 + Total PSPW energy : -0.2088737657E+03 === Spin Contamination === @@ -283332,43 +123052,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.309695E+01 - main loop : 0.116608E+02 - epilogue : 0.402830E-01 - total : 0.147980E+02 - cputime/step: 0.147605E+00 ( 79 evalulations, 35 linesearches) + prologue : 0.306137E+01 + main loop : 0.161062E+02 + epilogue : 0.371542E-01 + total : 0.192047E+02 + cputime/step: 0.162689E+00 ( 99 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.991135E-01 0.125460E-02 - dot products : 0.205857E+01 0.260579E-01 - geodesic : 0.209703E+01 0.265447E-01 - ffm_dgemm : 0.448651E+00 0.567912E-02 - fmf_dgemm : 0.175032E+01 0.221560E-01 - m_diagonalize : 0.413067E-01 0.522870E-03 + FFTs : 0.121188E+00 0.122413E-02 + dot products : 0.331577E+01 0.334927E-01 + geodesic : 0.308130E+01 0.311243E-01 + ffm_dgemm : 0.529104E+00 0.534449E-02 + fmf_dgemm : 0.224018E+01 0.226281E-01 + m_diagonalize : 0.501950E-01 0.507020E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.280181E+00 0.354659E-02 - local pseudopotentials : 0.638008E-03 0.807605E-05 - non-local pseudopotentials : 0.264942E+01 0.335369E-01 - hartree potentials : 0.100415E-01 0.127107E-03 - ion-ion interaction : 0.118096E+01 0.149489E-01 - structure factors : 0.880423E-01 0.111446E-02 - phase factors : 0.488758E-04 0.618681E-06 - masking and packing : 0.421845E+00 0.533982E-02 - queue fft : 0.375318E+01 0.475087E-01 - queue fft (serial) : 0.204029E+01 0.258265E-01 - queue fft (message passing): 0.144192E+01 0.182522E-01 + exchange correlation : 0.348691E+00 0.352213E-02 + local pseudopotentials : 0.576019E-03 0.581838E-05 + non-local pseudopotentials : 0.418755E+01 0.422985E-01 + hartree potentials : 0.159941E-01 0.161556E-03 + ion-ion interaction : 0.147517E+01 0.149007E-01 + structure factors : 0.125886E+00 0.127158E-02 + phase factors : 0.600815E-04 0.606884E-06 + masking and packing : 0.443913E+00 0.448396E-02 + queue fft : 0.459603E+01 0.464246E-01 + queue fft (serial) : 0.245306E+01 0.247784E-01 + queue fft (message passing): 0.174219E+01 0.175979E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:48:13 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:12:38 2011 <<< Line search: - step= 0.30 grad=-1.0D-02 hess= 2.0D-01 energy= -208.897595 mode=bracket - new step= 0.02 predicted energy= -208.913533 + step= 0.30 grad=-8.2D-02 hess= 4.6D-01 energy= -208.873766 mode=bracket + new step= 0.09 predicted energy= -208.893791 **************************************************** * * * NWPW PSPW Calculation * @@ -283384,7 +123104,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:48:13 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:12:38 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -283413,8 +123133,6 @@ Time spent doing total step - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs - Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995392305730 48.00000000000000 4.6076942702200085E-005 number of processors used: 1 processor grid : 1 x 1 @@ -283471,20 +123189,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.270 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.589 beta= 92.210 gamma= 93.720 - omega= 725.4 + lattice: a1=< 6.569 -0.166 0.832 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.770 beta= 90.247 gamma= 91.809 + omega= 729.6 - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564158 + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486712 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -283499,85 +123217,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:48:16 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:12:41 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089101247E+03 -0.21810E-04 0.35895E-02 - 20 -0.2089101631E+03 -0.25103E-06 0.11808E-05 - 30 -0.2089101636E+03 -0.47833E-08 0.11031E-07 - 40 -0.2089101636E+03 -0.69015E-09 0.14883E-09 + 10 -0.2088831102E+03 -0.27473E-03 0.40454E-01 + 20 -0.2088835841E+03 -0.38072E-05 0.15836E-04 + 30 -0.2088835913E+03 -0.65436E-07 0.19079E-06 + 40 -0.2088835915E+03 -0.14171E-08 0.28310E-08 + 50 -0.2088835915E+03 -0.95963E-09 0.47857E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:48:28 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:12:56 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089101636E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2248329720E+02 ( 0.46840E+00/electron) - hartree energy : 0.4518895768E+02 ( 0.94144E+00/electron) - exc-corr energy : -0.5270473000E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016498998E+03 ( -0.96024E+01/ion) + total energy : -0.2088835915E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2247270494E+02 ( 0.46818E+00/electron) + hartree energy : 0.4594590389E+02 ( 0.95721E+00/electron) + exc-corr energy : -0.5256288043E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008217021E+03 ( -0.95629E+01/ion) - kinetic (planewave) : 0.1487910748E+03 ( 0.30998E+01/electron) - V_local (planewave) : -0.1444136433E+03 ( -0.30086E+01/electron) - V_nl (planewave) : -0.4121922943E+01 ( -0.85873E-01/electron) - V_Coul (planewave) : 0.9037791535E+02 ( 0.18829E+01/electron) - V_xc. (planewave) : -0.6815012666E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488935090E+00 + kinetic (planewave) : 0.1481785859E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454386835E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4184815230E+01 ( -0.87184E-01/electron) + V_Coul (planewave) : 0.9189180779E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6797419003E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8483404008E+00 orbital energies: - 0.6069586E+00 ( 16.516eV) - 0.5940731E+00 ( 16.166eV) - 0.5825069E+00 ( 15.851eV) - 0.5537521E+00 ( 15.068eV) - 0.5478848E+00 ( 14.909eV) - 0.5287425E+00 ( 14.388eV) - 0.5203400E+00 ( 14.159eV) - 0.5119991E+00 ( 13.932eV) - 0.4905167E+00 ( 13.348eV) - 0.4841753E+00 ( 13.175eV) - 0.4633257E+00 ( 12.608eV) - 0.4607648E+00 ( 12.538eV) - 0.4548603E+00 ( 12.377eV) - 0.4438342E+00 ( 12.077eV) - 0.4346368E+00 ( 11.827eV) - 0.4328208E+00 ( 11.778eV) - 0.4068653E+00 ( 11.071eV) - 0.4052598E+00 ( 11.028eV) - 0.3875942E+00 ( 10.547eV) - 0.3529005E+00 ( 9.603eV) - 0.3413192E+00 ( 9.288eV) - 0.3365720E+00 ( 9.159eV) - 0.3309977E+00 ( 9.007eV) - 0.3088829E+00 ( 8.405eV) - 0.3014602E+00 ( 8.203eV) - 0.2970406E+00 ( 8.083eV) - 0.2844326E+00 ( 7.740eV) - 0.2724055E+00 ( 7.413eV) - 0.2525139E+00 ( 6.871eV) - 0.2333692E+00 ( 6.350eV) - 0.2103835E+00 ( 5.725eV) - 0.2020864E+00 ( 5.499eV) - 0.1743104E+00 ( 4.743eV) - 0.1717601E+00 ( 4.674eV) - 0.1696094E+00 ( 4.615eV) - 0.1314296E+00 ( 3.576eV) - -0.7404584E-01 ( -2.015eV) - -0.8341823E-01 ( -2.270eV) - -0.1367522E+00 ( -3.721eV) - -0.1457460E+00 ( -3.966eV) - -0.1581554E+00 ( -4.304eV) - -0.1839626E+00 ( -5.006eV) - -0.1852053E+00 ( -5.040eV) - -0.2335400E+00 ( -6.355eV) - -0.2511187E+00 ( -6.833eV) - -0.2864578E+00 ( -7.795eV) - -0.2987164E+00 ( -8.129eV) - -0.4036178E+00 ( -10.983eV) + 0.6170621E+00 ( 16.791eV) + 0.6036042E+00 ( 16.425eV) + 0.5808258E+00 ( 15.805eV) + 0.5760554E+00 ( 15.675eV) + 0.5541014E+00 ( 15.078eV) + 0.5329107E+00 ( 14.501eV) + 0.5208127E+00 ( 14.172eV) + 0.5160107E+00 ( 14.041eV) + 0.4958788E+00 ( 13.494eV) + 0.4879256E+00 ( 13.277eV) + 0.4698093E+00 ( 12.784eV) + 0.4653599E+00 ( 12.663eV) + 0.4563663E+00 ( 12.418eV) + 0.4265108E+00 ( 11.606eV) + 0.4264588E+00 ( 11.605eV) + 0.4135699E+00 ( 11.254eV) + 0.4120210E+00 ( 11.212eV) + 0.3949464E+00 ( 10.747eV) + 0.3846931E+00 ( 10.468eV) + 0.3621114E+00 ( 9.854eV) + 0.3469370E+00 ( 9.441eV) + 0.3307444E+00 ( 9.000eV) + 0.3239357E+00 ( 8.815eV) + 0.3103284E+00 ( 8.445eV) + 0.3042474E+00 ( 8.279eV) + 0.2920505E+00 ( 7.947eV) + 0.2875923E+00 ( 7.826eV) + 0.2732061E+00 ( 7.434eV) + 0.2529817E+00 ( 6.884eV) + 0.2216592E+00 ( 6.032eV) + 0.1980603E+00 ( 5.390eV) + 0.1967283E+00 ( 5.353eV) + 0.1936370E+00 ( 5.269eV) + 0.1660414E+00 ( 4.518eV) + 0.1637889E+00 ( 4.457eV) + 0.1201926E+00 ( 3.271eV) + -0.6122173E-01 ( -1.666eV) + -0.8183828E-01 ( -2.227eV) + -0.1216228E+00 ( -3.310eV) + -0.1505489E+00 ( -4.097eV) + -0.1623747E+00 ( -4.418eV) + -0.1755541E+00 ( -4.777eV) + -0.1862152E+00 ( -5.067eV) + -0.2373415E+00 ( -6.458eV) + -0.2544268E+00 ( -6.923eV) + -0.2890815E+00 ( -7.866eV) + -0.3137914E+00 ( -8.539eV) + -0.4087959E+00 ( -11.124eV) - Total PSPW energy : -0.2089101636E+03 + Total PSPW energy : -0.2088835915E+03 === Spin Contamination === @@ -283613,40 +123332,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307910E+01 - main loop : 0.118834E+02 - epilogue : 0.398600E-01 - total : 0.150024E+02 - cputime/step: 0.148542E+00 ( 80 evalulations, 35 linesearches) + prologue : 0.304478E+01 + main loop : 0.151382E+02 + epilogue : 0.368309E-01 + total : 0.182198E+02 + cputime/step: 0.161045E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.100951E+00 0.126189E-02 - dot products : 0.211490E+01 0.264363E-01 - geodesic : 0.219570E+01 0.274463E-01 - ffm_dgemm : 0.447971E+00 0.559964E-02 - fmf_dgemm : 0.176602E+01 0.220752E-01 - m_diagonalize : 0.415778E-01 0.519723E-03 + FFTs : 0.114940E+00 0.122277E-02 + dot products : 0.306816E+01 0.326400E-01 + geodesic : 0.281546E+01 0.299517E-01 + ffm_dgemm : 0.499535E+00 0.531420E-02 + fmf_dgemm : 0.208497E+01 0.221805E-01 + m_diagonalize : 0.479162E-01 0.509747E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.283326E+00 0.354157E-02 - local pseudopotentials : 0.683069E-03 0.853837E-05 - non-local pseudopotentials : 0.273771E+01 0.342213E-01 - hartree potentials : 0.101044E-01 0.126305E-03 - ion-ion interaction : 0.118097E+01 0.147622E-01 - structure factors : 0.882998E-01 0.110375E-02 - phase factors : 0.541210E-04 0.676513E-06 - masking and packing : 0.426794E+00 0.533493E-02 - queue fft : 0.380836E+01 0.476045E-01 - queue fft (serial) : 0.206000E+01 0.257500E-01 - queue fft (message passing): 0.145245E+01 0.181556E-01 + exchange correlation : 0.331106E+00 0.352240E-02 + local pseudopotentials : 0.574112E-03 0.610757E-05 + non-local pseudopotentials : 0.392615E+01 0.417676E-01 + hartree potentials : 0.147915E-01 0.157356E-03 + ion-ion interaction : 0.147462E+01 0.156875E-01 + structure factors : 0.123173E+00 0.131035E-02 + phase factors : 0.598431E-04 0.636628E-06 + masking and packing : 0.418703E+00 0.445428E-02 + queue fft : 0.433662E+01 0.461342E-01 + queue fft (serial) : 0.233846E+01 0.248772E-01 + queue fft (message passing): 0.163613E+01 0.174056E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:48:28 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 09:12:56 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -283662,7 +123381,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:48:28 2011 <<< + >>> JOB STARTED AT Thu Apr 7 09:12:56 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -283747,20 +123466,10422 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.271 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.589 beta= 92.217 gamma= 93.718 - omega= 725.5 + lattice: a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.262 gamma= 91.733 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511900 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:12:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088887441E+03 -0.31116E-04 0.42160E-02 + 20 -0.2088887969E+03 -0.42213E-06 0.17372E-05 + 30 -0.2088887977E+03 -0.82831E-08 0.22888E-07 + 40 -0.2088887978E+03 -0.84893E-09 0.26866E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088887978E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244738370E+02 ( 0.46765E+00/electron) + hartree energy : 0.4596318541E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5255609711E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007823919E+03 ( -0.95611E+01/ion) + + kinetic (planewave) : 0.1481635049E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454819258E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4195073209E+01 ( -0.87397E-01/electron) + V_Coul (planewave) : 0.9192637081E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6796549298E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8484958647E+00 + + orbital energies: + 0.6176242E+00 ( 16.807eV) + 0.6045782E+00 ( 16.452eV) + 0.5809135E+00 ( 15.808eV) + 0.5763803E+00 ( 15.684eV) + 0.5535333E+00 ( 15.063eV) + 0.5325419E+00 ( 14.491eV) + 0.5214502E+00 ( 14.189eV) + 0.5160588E+00 ( 14.043eV) + 0.4973794E+00 ( 13.534eV) + 0.4882046E+00 ( 13.285eV) + 0.4712469E+00 ( 12.823eV) + 0.4653117E+00 ( 12.662eV) + 0.4560670E+00 ( 12.410eV) + 0.4256359E+00 ( 11.582eV) + 0.4252200E+00 ( 11.571eV) + 0.4134501E+00 ( 11.251eV) + 0.4108027E+00 ( 11.179eV) + 0.3939566E+00 ( 10.720eV) + 0.3840615E+00 ( 10.451eV) + 0.3630404E+00 ( 9.879eV) + 0.3458009E+00 ( 9.410eV) + 0.3300954E+00 ( 8.982eV) + 0.3216775E+00 ( 8.753eV) + 0.3084236E+00 ( 8.393eV) + 0.3053288E+00 ( 8.308eV) + 0.2937489E+00 ( 7.993eV) + 0.2858583E+00 ( 7.779eV) + 0.2719793E+00 ( 7.401eV) + 0.2530689E+00 ( 6.886eV) + 0.2200997E+00 ( 5.989eV) + 0.1995226E+00 ( 5.429eV) + 0.1957038E+00 ( 5.325eV) + 0.1919892E+00 ( 5.224eV) + 0.1663741E+00 ( 4.527eV) + 0.1631640E+00 ( 4.440eV) + 0.1177594E+00 ( 3.204eV) + -0.5909949E-01 ( -1.608eV) + -0.8221724E-01 ( -2.237eV) + -0.1213029E+00 ( -3.301eV) + -0.1504534E+00 ( -4.094eV) + -0.1645687E+00 ( -4.478eV) + -0.1749118E+00 ( -4.760eV) + -0.1858085E+00 ( -5.056eV) + -0.2364021E+00 ( -6.433eV) + -0.2553273E+00 ( -6.948eV) + -0.2902134E+00 ( -7.897eV) + -0.3151922E+00 ( -8.577eV) + -0.4088622E+00 ( -11.126eV) + + Total PSPW energy : -0.2088887978E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304328E+01 + main loop : 0.128311E+02 + epilogue : 0.366149E-01 + total : 0.159110E+02 + cputime/step: 0.156476E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100894E+00 0.123041E-02 + dot products : 0.255608E+01 0.311717E-01 + geodesic : 0.244586E+01 0.298276E-01 + ffm_dgemm : 0.437693E+00 0.533772E-02 + fmf_dgemm : 0.183630E+01 0.223939E-01 + m_diagonalize : 0.424991E-01 0.518281E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.288959E+00 0.352388E-02 + local pseudopotentials : 0.577927E-03 0.704789E-05 + non-local pseudopotentials : 0.327587E+01 0.399496E-01 + hartree potentials : 0.133412E-01 0.162697E-03 + ion-ion interaction : 0.118079E+01 0.143999E-01 + structure factors : 0.997515E-01 0.121648E-02 + phase factors : 0.691414E-04 0.843188E-06 + masking and packing : 0.360098E+00 0.439144E-02 + queue fft : 0.372312E+01 0.454038E-01 + queue fft (serial) : 0.203294E+01 0.247919E-01 + queue fft (message passing): 0.137704E+01 0.167932E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.153 0.831 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.630 b= 10.968 c= 10.051 + alpha= 89.782 beta= 90.272 gamma= 91.683 + omega= 730.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62528763 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088882472E+03 -0.13636E-04 0.18748E-02 + 20 -0.2088882704E+03 -0.18571E-06 0.76305E-06 + 30 -0.2088882708E+03 -0.36628E-08 0.10032E-07 + 40 -0.2088882708E+03 -0.80767E-09 0.90137E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088882708E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243224698E+02 ( 0.46734E+00/electron) + hartree energy : 0.4597252974E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5255063504E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007557956E+03 ( -0.95598E+01/ion) + + kinetic (planewave) : 0.1481432060E+03 ( 0.30863E+01/electron) + V_local (planewave) : -0.1455022839E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4195292084E+01 ( -0.87402E-01/electron) + V_Coul (planewave) : 0.9194505947E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6795844259E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8485772815E+00 + + orbital energies: + 0.6182388E+00 ( 16.823eV) + 0.6052871E+00 ( 16.471eV) + 0.5809984E+00 ( 15.810eV) + 0.5765847E+00 ( 15.690eV) + 0.5532299E+00 ( 15.054eV) + 0.5322213E+00 ( 14.483eV) + 0.5219289E+00 ( 14.203eV) + 0.5161033E+00 ( 14.044eV) + 0.4983810E+00 ( 13.562eV) + 0.4884175E+00 ( 13.291eV) + 0.4719120E+00 ( 12.841eV) + 0.4654463E+00 ( 12.666eV) + 0.4560055E+00 ( 12.409eV) + 0.4250051E+00 ( 11.565eV) + 0.4244126E+00 ( 11.549eV) + 0.4131841E+00 ( 11.243eV) + 0.4099434E+00 ( 11.155eV) + 0.3933371E+00 ( 10.703eV) + 0.3835612E+00 ( 10.437eV) + 0.3635466E+00 ( 9.893eV) + 0.3452126E+00 ( 9.394eV) + 0.3298996E+00 ( 8.977eV) + 0.3203090E+00 ( 8.716eV) + 0.3072465E+00 ( 8.361eV) + 0.3058914E+00 ( 8.324eV) + 0.2949273E+00 ( 8.025eV) + 0.2846647E+00 ( 7.746eV) + 0.2714374E+00 ( 7.386eV) + 0.2530985E+00 ( 6.887eV) + 0.2191674E+00 ( 5.964eV) + 0.2006432E+00 ( 5.460eV) + 0.1946581E+00 ( 5.297eV) + 0.1909048E+00 ( 5.195eV) + 0.1665454E+00 ( 4.532eV) + 0.1629391E+00 ( 4.434eV) + 0.1164268E+00 ( 3.168eV) + -0.5783232E-01 ( -1.574eV) + -0.8254169E-01 ( -2.246eV) + -0.1212184E+00 ( -3.299eV) + -0.1503702E+00 ( -4.092eV) + -0.1659857E+00 ( -4.517eV) + -0.1744343E+00 ( -4.747eV) + -0.1853942E+00 ( -5.045eV) + -0.2359784E+00 ( -6.421eV) + -0.2559678E+00 ( -6.965eV) + -0.2909106E+00 ( -7.916eV) + -0.3160764E+00 ( -8.601eV) + -0.4088833E+00 ( -11.126eV) + + Total PSPW energy : -0.2088882708E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304577E+01 + main loop : 0.127509E+02 + epilogue : 0.364459E-01 + total : 0.158332E+02 + cputime/step: 0.163474E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.967116E-01 0.123989E-02 + dot products : 0.262771E+01 0.336886E-01 + geodesic : 0.238717E+01 0.306047E-01 + ffm_dgemm : 0.418211E+00 0.536168E-02 + fmf_dgemm : 0.176991E+01 0.226912E-01 + m_diagonalize : 0.404088E-01 0.518062E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274980E+00 0.352538E-02 + local pseudopotentials : 0.597954E-03 0.766607E-05 + non-local pseudopotentials : 0.336781E+01 0.431771E-01 + hartree potentials : 0.128119E-01 0.164255E-03 + ion-ion interaction : 0.117967E+01 0.151240E-01 + structure factors : 0.100899E+00 0.129358E-02 + phase factors : 0.658035E-04 0.843635E-06 + masking and packing : 0.354295E+00 0.454224E-02 + queue fft : 0.362884E+01 0.465235E-01 + queue fft (serial) : 0.193979E+01 0.248691E-01 + queue fft (message passing): 0.137579E+01 0.176384E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:28 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992235677530 48.00000000000000 7.7643224699386337E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.262 gamma= 91.733 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511900 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088888625E+03 -0.11037E-04 0.16458E-02 + 20 -0.2088888812E+03 -0.14928E-06 0.60385E-06 + 30 -0.2088888815E+03 -0.28888E-08 0.76629E-08 + 40 -0.2088888815E+03 -0.87432E-09 0.52510E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088888815E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244815476E+02 ( 0.46767E+00/electron) + hartree energy : 0.4596321090E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5255582136E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007831442E+03 ( -0.95611E+01/ion) + + kinetic (planewave) : 0.1481622155E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454803997E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4194942670E+01 ( -0.87395E-01/electron) + V_Coul (planewave) : 0.9192642180E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6796514021E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8484893420E+00 + + orbital energies: + 0.6176088E+00 ( 16.806eV) + 0.6046172E+00 ( 16.453eV) + 0.5808929E+00 ( 15.807eV) + 0.5764089E+00 ( 15.685eV) + 0.5535224E+00 ( 15.062eV) + 0.5324951E+00 ( 14.490eV) + 0.5215397E+00 ( 14.192eV) + 0.5161259E+00 ( 14.045eV) + 0.4974315E+00 ( 13.536eV) + 0.4881821E+00 ( 13.284eV) + 0.4712553E+00 ( 12.824eV) + 0.4653358E+00 ( 12.663eV) + 0.4560482E+00 ( 12.410eV) + 0.4256255E+00 ( 11.582eV) + 0.4252280E+00 ( 11.571eV) + 0.4134404E+00 ( 11.250eV) + 0.4108476E+00 ( 11.180eV) + 0.3939639E+00 ( 10.720eV) + 0.3840384E+00 ( 10.450eV) + 0.3630688E+00 ( 9.880eV) + 0.3458001E+00 ( 9.410eV) + 0.3300734E+00 ( 8.982eV) + 0.3216983E+00 ( 8.754eV) + 0.3084236E+00 ( 8.393eV) + 0.3053334E+00 ( 8.309eV) + 0.2937370E+00 ( 7.993eV) + 0.2858887E+00 ( 7.779eV) + 0.2719370E+00 ( 7.400eV) + 0.2530830E+00 ( 6.887eV) + 0.2200858E+00 ( 5.989eV) + 0.1995527E+00 ( 5.430eV) + 0.1957784E+00 ( 5.327eV) + 0.1919675E+00 ( 5.224eV) + 0.1663470E+00 ( 4.527eV) + 0.1631844E+00 ( 4.441eV) + 0.1177719E+00 ( 3.205eV) + -0.5908040E-01 ( -1.608eV) + -0.8216662E-01 ( -2.236eV) + -0.1213159E+00 ( -3.301eV) + -0.1504550E+00 ( -4.094eV) + -0.1646130E+00 ( -4.479eV) + -0.1748938E+00 ( -4.759eV) + -0.1857732E+00 ( -5.055eV) + -0.2363971E+00 ( -6.433eV) + -0.2553342E+00 ( -6.948eV) + -0.2902045E+00 ( -7.897eV) + -0.3151670E+00 ( -8.576eV) + -0.4088605E+00 ( -11.126eV) + + Total PSPW energy : -0.2088888815E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306463E+01 + main loop : 0.126871E+02 + epilogue : 0.370481E-01 + total : 0.157887E+02 + cputime/step: 0.169161E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.942068E-01 0.125609E-02 + dot products : 0.271873E+01 0.362497E-01 + geodesic : 0.219243E+01 0.292324E-01 + ffm_dgemm : 0.416031E+00 0.554708E-02 + fmf_dgemm : 0.173940E+01 0.231919E-01 + m_diagonalize : 0.396166E-01 0.528221E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264186E+00 0.352249E-02 + local pseudopotentials : 0.571012E-03 0.761350E-05 + non-local pseudopotentials : 0.353356E+01 0.471141E-01 + hartree potentials : 0.128324E-01 0.171099E-03 + ion-ion interaction : 0.117997E+01 0.157329E-01 + structure factors : 0.102882E+00 0.137176E-02 + phase factors : 0.648499E-04 0.864665E-06 + masking and packing : 0.356585E+00 0.475447E-02 + queue fft : 0.358933E+01 0.478578E-01 + queue fft (serial) : 0.188435E+01 0.251247E-01 + queue fft (message passing): 0.138999E+01 0.185332E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:44 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.262 gamma= 91.733 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511900 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088890405E+03 -0.64162E-06 0.12504E-03 + 20 -0.2088890417E+03 -0.10050E-07 0.40163E-07 + 30 -0.2088890417E+03 -0.97393E-09 0.31033E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088890417E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244969877E+02 ( 0.46770E+00/electron) + hartree energy : 0.4596330382E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5255527091E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007846012E+03 ( -0.95612E+01/ion) + + kinetic (planewave) : 0.1481596559E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454774459E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4194683392E+01 ( -0.87389E-01/electron) + V_Coul (planewave) : 0.9192660764E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6796443547E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8484763033E+00 + + orbital energies: + 0.6175769E+00 ( 16.805eV) + 0.6046944E+00 ( 16.455eV) + 0.5808521E+00 ( 15.806eV) + 0.5764646E+00 ( 15.687eV) + 0.5535012E+00 ( 15.062eV) + 0.5324024E+00 ( 14.488eV) + 0.5217249E+00 ( 14.197eV) + 0.5162553E+00 ( 14.048eV) + 0.4975355E+00 ( 13.539eV) + 0.4881380E+00 ( 13.283eV) + 0.4712708E+00 ( 12.824eV) + 0.4653849E+00 ( 12.664eV) + 0.4560102E+00 ( 12.409eV) + 0.4256034E+00 ( 11.581eV) + 0.4252452E+00 ( 11.572eV) + 0.4134202E+00 ( 11.250eV) + 0.4109375E+00 ( 11.182eV) + 0.3939779E+00 ( 10.721eV) + 0.3839911E+00 ( 10.449eV) + 0.3631240E+00 ( 9.881eV) + 0.3457995E+00 ( 9.410eV) + 0.3300297E+00 ( 8.981eV) + 0.3217421E+00 ( 8.755eV) + 0.3084223E+00 ( 8.393eV) + 0.3053424E+00 ( 8.309eV) + 0.2937125E+00 ( 7.992eV) + 0.2859491E+00 ( 7.781eV) + 0.2718532E+00 ( 7.398eV) + 0.2531111E+00 ( 6.888eV) + 0.2200584E+00 ( 5.988eV) + 0.1996127E+00 ( 5.432eV) + 0.1959278E+00 ( 5.332eV) + 0.1919272E+00 ( 5.223eV) + 0.1662930E+00 ( 4.525eV) + 0.1632256E+00 ( 4.442eV) + 0.1177977E+00 ( 3.205eV) + -0.5904408E-01 ( -1.607eV) + -0.8206478E-01 ( -2.233eV) + -0.1213418E+00 ( -3.302eV) + -0.1504598E+00 ( -4.094eV) + -0.1647027E+00 ( -4.482eV) + -0.1748574E+00 ( -4.758eV) + -0.1857010E+00 ( -5.053eV) + -0.2363890E+00 ( -6.433eV) + -0.2553456E+00 ( -6.948eV) + -0.2901859E+00 ( -7.896eV) + -0.3151173E+00 ( -8.575eV) + -0.4088562E+00 ( -11.126eV) + + Total PSPW energy : -0.2088890417E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224271E+00 + main loop : 0.960150E+01 + epilogue : 0.371711E-01 + total : 0.986294E+01 + cputime/step: 0.165543E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.723460E-01 0.124734E-02 + dot products : 0.198226E+01 0.341770E-01 + geodesic : 0.178016E+01 0.306924E-01 + ffm_dgemm : 0.322738E+00 0.556445E-02 + fmf_dgemm : 0.135168E+01 0.233048E-01 + m_diagonalize : 0.300586E-01 0.518252E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204383E+00 0.352384E-02 + local pseudopotentials : 0.567913E-03 0.979160E-05 + non-local pseudopotentials : 0.253395E+01 0.436887E-01 + hartree potentials : 0.945544E-02 0.163025E-03 + ion-ion interaction : 0.884839E+00 0.152558E-01 + structure factors : 0.761361E-01 0.131269E-02 + phase factors : 0.629425E-04 0.108522E-05 + masking and packing : 0.268937E+00 0.463684E-02 + queue fft : 0.272142E+01 0.469210E-01 + queue fft (serial) : 0.144860E+01 0.249759E-01 + queue fft (message passing): 0.103788E+01 0.178944E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:54 2011 <<< +warning: line search wanted E= -208.893791 found E= -208.883591 Giving up search, set alpha= 0.01 + + -------- + Step 92 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06252213 5.29898951 3.27542249 + 2 Si 14.0000 4.12911858 5.50775661 7.55780722 + 3 Si 14.0000 1.06467995 9.78429897 4.39360416 + 4 Si 14.0000 4.12696076 1.02244715 6.43962555 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84486128 7.71825134 8.99195739 + 7 Mg 12.0000 4.34677943 3.08849478 1.84127232 + 8 O 8.0000 0.95043697 8.22561812 1.87418383 + 9 O 8.0000 4.24120374 2.58112800 8.95904588 + 10 O 8.0000 3.58758802 6.72388638 4.34339152 + 11 O 8.0000 1.60405269 4.08285973 6.48983819 + 12 O 8.0000 1.60877755 4.45264706 0.41621581 + 13 O 8.0000 3.58286316 6.35409905 10.41701391 + 14 O 8.0000 1.70424650 1.37651002 2.73884871 + 15 O 8.0000 3.48739421 9.43023610 8.09438100 + 16 O 8.0000 4.51976299 10.41025332 3.91079146 + 17 O 8.0000 0.67187772 0.39649280 6.92243825 + 18 O 8.0000 -0.04762192 7.33149305 5.88589397 + 19 O 8.0000 5.23926263 3.47525307 4.94733575 + 20 H 1.0000 4.67654124 7.55497911 3.07610046 + 21 H 1.0000 0.51509947 3.25176701 7.75712925 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.157 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.264 gamma= 91.721 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.157 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.264 gamma= 91.721 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516111 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088893448E+03 -0.14874E-05 0.20587E-03 + 20 -0.2088893475E+03 -0.20312E-07 0.74129E-07 + 30 -0.2088893475E+03 -0.78975E-09 0.60873E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:14:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088893475E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244365062E+02 ( 0.46758E+00/electron) + hartree energy : 0.4596630628E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5255494193E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007757602E+03 ( -0.95608E+01/ion) + + kinetic (planewave) : 0.1481611148E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454891148E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4196951720E+01 ( -0.87436E-01/electron) + V_Coul (planewave) : 0.9193261256E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6796401025E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485186167E+00 + + orbital energies: + 0.6177805E+00 ( 16.811eV) + 0.6047652E+00 ( 16.457eV) + 0.5809457E+00 ( 15.808eV) + 0.5764430E+00 ( 15.686eV) + 0.5534795E+00 ( 15.061eV) + 0.5324750E+00 ( 14.489eV) + 0.5215866E+00 ( 14.193eV) + 0.5160749E+00 ( 14.043eV) + 0.4976391E+00 ( 13.542eV) + 0.4882499E+00 ( 13.286eV) + 0.4713819E+00 ( 12.827eV) + 0.4653213E+00 ( 12.662eV) + 0.4560594E+00 ( 12.410eV) + 0.4254927E+00 ( 11.578eV) + 0.4250364E+00 ( 11.566eV) + 0.4134120E+00 ( 11.250eV) + 0.4106094E+00 ( 11.173eV) + 0.3938122E+00 ( 10.716eV) + 0.3838777E+00 ( 10.446eV) + 0.3632003E+00 ( 9.883eV) + 0.3456477E+00 ( 9.406eV) + 0.3300450E+00 ( 8.981eV) + 0.3213440E+00 ( 8.744eV) + 0.3081026E+00 ( 8.384eV) + 0.3054007E+00 ( 8.310eV) + 0.2940495E+00 ( 8.002eV) + 0.2854927E+00 ( 7.769eV) + 0.2718428E+00 ( 7.397eV) + 0.2530681E+00 ( 6.886eV) + 0.2198685E+00 ( 5.983eV) + 0.1998072E+00 ( 5.437eV) + 0.1954183E+00 ( 5.318eV) + 0.1917201E+00 ( 5.217eV) + 0.1664374E+00 ( 4.529eV) + 0.1631001E+00 ( 4.438eV) + 0.1174061E+00 ( 3.195eV) + -0.5876418E-01 ( -1.599eV) + -0.8228474E-01 ( -2.239eV) + -0.1212670E+00 ( -3.300eV) + -0.1504276E+00 ( -4.093eV) + -0.1649206E+00 ( -4.488eV) + -0.1747882E+00 ( -4.756eV) + -0.1857043E+00 ( -5.053eV) + -0.2362781E+00 ( -6.430eV) + -0.2554762E+00 ( -6.952eV) + -0.2903821E+00 ( -7.902eV) + -0.3154126E+00 ( -8.583eV) + -0.4088625E+00 ( -11.126eV) + + Total PSPW energy : -0.2088893475E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00360 -0.00971 0.00535 ) + 2 Si ( -0.00360 0.00971 -0.00535 ) + 3 Si ( 0.01115 -0.01576 -0.00125 ) + 4 Si ( -0.01115 0.01576 0.00125 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01310 -0.01538 -0.00241 ) + 7 Mg ( 0.01310 0.01538 0.00241 ) + 8 O ( 0.01527 -0.00074 -0.00149 ) + 9 O ( -0.01527 0.00074 0.00149 ) + 10 O ( 0.00875 0.00019 0.01162 ) + 11 O ( -0.00875 -0.00019 -0.01162 ) + 12 O ( -0.00376 -0.00691 0.00923 ) + 13 O ( 0.00376 0.00691 -0.00923 ) + 14 O ( -0.00512 0.00435 -0.00319 ) + 15 O ( 0.00512 -0.00435 0.00319 ) + 16 O ( -0.01328 -0.00354 0.02369 ) + 17 O ( 0.01328 0.00354 -0.02369 ) + 18 O ( 0.02360 -0.02450 -0.03716 ) + 19 O ( -0.02360 0.02450 0.03716 ) + 20 H ( -0.00556 -0.00952 -0.01216 ) + 21 H ( 0.00556 0.00952 0.01216 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.101300E+00 + |F|/nion = 0.482383E-02 + max|Fatom|= 0.503746E-01 ( 2.590eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04575 0.05085 -0.02313 ) + ( 0.07815 0.01827 -0.02920 ) + ( -0.00992 -0.02066 0.09713 ) + =================================================== + |S| = 0.14989E+00 + pressure = 0.537E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.04228 + dE/db = 0.01785 + dE/dc = 0.09932 + dE/dalpha = 0.29564 + dE/dbeta = 0.10547 + dE/dgamma = -0.52472 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304323E+01 + main loop : 0.149149E+02 + epilogue : 0.376091E-01 + total : 0.179958E+02 + cputime/step: 0.233046E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.104798E+00 0.163747E-02 + dot products : 0.233239E+01 0.364435E-01 + geodesic : 0.193116E+01 0.301743E-01 + ffm_dgemm : 0.341753E+00 0.533990E-02 + fmf_dgemm : 0.148904E+01 0.232662E-01 + m_diagonalize : 0.330458E-01 0.516340E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225842E+00 0.352877E-02 + local pseudopotentials : 0.438213E-02 0.684708E-04 + non-local pseudopotentials : 0.311040E+01 0.485999E-01 + hartree potentials : 0.102999E-01 0.160936E-03 + ion-ion interaction : 0.183065E+01 0.286039E-01 + structure factors : 0.949187E-01 0.148311E-02 + phase factors : 0.653267E-04 0.102073E-05 + masking and packing : 0.305453E+00 0.477270E-02 + queue fft : 0.294728E+01 0.460512E-01 + queue fft (serial) : 0.159279E+01 0.248873E-01 + queue fft (message passing): 0.110165E+01 0.172132E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:14:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 92 -208.88934755 7.8D-04 0.40104 0.11680 0.00034 0.00138 7556.5 + ok ok + + Forcing step in negative mode 1 eval=-3.5D+01 grad= 9.5D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.27 + Restricting overall step due to uphill motion. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:14:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967583428228 47.99999999999999 3.2416571772131419E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.175 0.833 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.965 c= 10.049 + alpha= 89.765 beta= 90.237 gamma= 91.890 + omega= 729.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62474894 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:14:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088704504E+03 -0.16020E-03 0.24187E-01 + 20 -0.2088707250E+03 -0.22334E-05 0.93188E-05 + 30 -0.2088707292E+03 -0.39344E-07 0.11139E-06 + 40 -0.2088707293E+03 -0.81089E-09 0.16520E-08 + 50 -0.2088707293E+03 -0.56700E-09 0.26073E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:14:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088707293E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2249146984E+02 ( 0.46857E+00/electron) + hartree energy : 0.4592923962E+02 ( 0.95686E+00/electron) + exc-corr energy : -0.5256527851E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008448783E+03 ( -0.95640E+01/ion) + + kinetic (planewave) : 0.1481644654E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1453891962E+03 ( -0.30289E+01/electron) + V_nl (planewave) : -0.4165081259E+01 ( -0.86773E-01/electron) + V_Coul (planewave) : 0.9185847924E+02 ( 0.19137E+01/electron) + V_xc. (planewave) : -0.6797719734E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8481992981E+00 + + orbital energies: + 0.6160025E+00 ( 16.762eV) + 0.6016752E+00 ( 16.373eV) + 0.5802834E+00 ( 15.790eV) + 0.5755297E+00 ( 15.661eV) + 0.5548637E+00 ( 15.099eV) + 0.5340694E+00 ( 14.533eV) + 0.5199849E+00 ( 14.150eV) + 0.5163733E+00 ( 14.051eV) + 0.4943379E+00 ( 13.452eV) + 0.4876382E+00 ( 13.269eV) + 0.4672019E+00 ( 12.713eV) + 0.4660159E+00 ( 12.681eV) + 0.4561424E+00 ( 12.412eV) + 0.4280797E+00 ( 11.649eV) + 0.4273588E+00 ( 11.629eV) + 0.4134854E+00 ( 11.252eV) + 0.4128777E+00 ( 11.235eV) + 0.3958461E+00 ( 10.772eV) + 0.3851749E+00 ( 10.481eV) + 0.3603439E+00 ( 9.806eV) + 0.3481334E+00 ( 9.473eV) + 0.3321418E+00 ( 9.038eV) + 0.3265110E+00 ( 8.885eV) + 0.3122512E+00 ( 8.497eV) + 0.3023312E+00 ( 8.227eV) + 0.2901715E+00 ( 7.896eV) + 0.2897644E+00 ( 7.885eV) + 0.2747007E+00 ( 7.475eV) + 0.2527171E+00 ( 6.877eV) + 0.2233652E+00 ( 6.078eV) + 0.1987393E+00 ( 5.408eV) + 0.1955591E+00 ( 5.321eV) + 0.1948911E+00 ( 5.303eV) + 0.1653158E+00 ( 4.499eV) + 0.1651363E+00 ( 4.494eV) + 0.1236758E+00 ( 3.365eV) + -0.6438642E-01 ( -1.752eV) + -0.8184314E-01 ( -2.227eV) + -0.1224728E+00 ( -3.333eV) + -0.1507533E+00 ( -4.102eV) + -0.1598942E+00 ( -4.351eV) + -0.1761795E+00 ( -4.794eV) + -0.1864584E+00 ( -5.074eV) + -0.2392130E+00 ( -6.509eV) + -0.2535951E+00 ( -6.901eV) + -0.2877316E+00 ( -7.830eV) + -0.3118855E+00 ( -8.487eV) + -0.4085418E+00 ( -11.117eV) + + Total PSPW energy : -0.2088707293E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306087E+01 + main loop : 0.157116E+02 + epilogue : 0.383182E-01 + total : 0.188108E+02 + cputime/step: 0.167145E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115981E+00 0.123384E-02 + dot products : 0.327059E+01 0.347936E-01 + geodesic : 0.286182E+01 0.304449E-01 + ffm_dgemm : 0.503890E+00 0.536053E-02 + fmf_dgemm : 0.222017E+01 0.236189E-01 + m_diagonalize : 0.480680E-01 0.511362E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.330950E+00 0.352075E-02 + local pseudopotentials : 0.591993E-03 0.629780E-05 + non-local pseudopotentials : 0.431667E+01 0.459220E-01 + hartree potentials : 0.148680E-01 0.158170E-03 + ion-ion interaction : 0.147520E+01 0.156936E-01 + structure factors : 0.126961E+00 0.135064E-02 + phase factors : 0.767708E-04 0.816710E-06 + masking and packing : 0.433934E+00 0.461632E-02 + queue fft : 0.441370E+01 0.469542E-01 + queue fft (serial) : 0.233616E+01 0.248528E-01 + queue fft (message passing): 0.168663E+01 0.179429E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:14:31 2011 <<< + Line search: + step= 0.14 grad=-9.3D-02 hess= 1.7D+00 energy= -208.870729 mode=bracket + new step= 0.03 predicted energy= -208.890652 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:14:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.161 0.831 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.259 gamma= 91.755 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507652 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:14:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088883197E+03 -0.11251E-03 0.15347E-01 + 20 -0.2088885121E+03 -0.15546E-05 0.64887E-05 + 30 -0.2088885151E+03 -0.27764E-07 0.80293E-07 + 40 -0.2088885151E+03 -0.47740E-09 0.11638E-08 + 50 -0.2088885151E+03 -0.41426E-09 0.19125E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:14:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088885151E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2245163143E+02 ( 0.46774E+00/electron) + hartree energy : 0.4595948858E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5255768421E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007905089E+03 ( -0.95615E+01/ion) + + kinetic (planewave) : 0.1481676461E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454740905E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4193366168E+01 ( -0.87362E-01/electron) + V_Coul (planewave) : 0.9191897716E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6796753516E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484714307E+00 + + orbital energies: + 0.6173654E+00 ( 16.799eV) + 0.6042221E+00 ( 16.442eV) + 0.5807935E+00 ( 15.804eV) + 0.5762035E+00 ( 15.679eV) + 0.5537014E+00 ( 15.067eV) + 0.5326368E+00 ( 14.494eV) + 0.5211907E+00 ( 14.182eV) + 0.5160381E+00 ( 14.042eV) + 0.4968567E+00 ( 13.520eV) + 0.4880740E+00 ( 13.281eV) + 0.4707173E+00 ( 12.809eV) + 0.4652879E+00 ( 12.661eV) + 0.4560706E+00 ( 12.410eV) + 0.4258747E+00 ( 11.589eV) + 0.4255862E+00 ( 11.581eV) + 0.4135090E+00 ( 11.252eV) + 0.4110969E+00 ( 11.187eV) + 0.3942199E+00 ( 10.727eV) + 0.3842483E+00 ( 10.456eV) + 0.3627166E+00 ( 9.870eV) + 0.3460417E+00 ( 9.416eV) + 0.3302802E+00 ( 8.987eV) + 0.3223506E+00 ( 8.772eV) + 0.3089388E+00 ( 8.407eV) + 0.3049037E+00 ( 8.297eV) + 0.2931704E+00 ( 7.978eV) + 0.2863639E+00 ( 7.792eV) + 0.2722343E+00 ( 7.408eV) + 0.2530258E+00 ( 6.885eV) + 0.2205506E+00 ( 6.002eV) + 0.1989298E+00 ( 5.413eV) + 0.1961066E+00 ( 5.336eV) + 0.1925348E+00 ( 5.239eV) + 0.1662506E+00 ( 4.524eV) + 0.1633236E+00 ( 4.444eV) + 0.1185614E+00 ( 3.226eV) + -0.5983922E-01 ( -1.628eV) + -0.8214410E-01 ( -2.235eV) + -0.1214188E+00 ( -3.304eV) + -0.1505179E+00 ( -4.096eV) + -0.1639012E+00 ( -4.460eV) + -0.1751472E+00 ( -4.766eV) + -0.1859879E+00 ( -5.061eV) + -0.2367005E+00 ( -6.441eV) + -0.2550604E+00 ( -6.941eV) + -0.2898737E+00 ( -7.888eV) + -0.3147415E+00 ( -8.565eV) + -0.4088283E+00 ( -11.125eV) + + Total PSPW energy : -0.2088885151E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305334E+01 + main loop : 0.152719E+02 + epilogue : 0.384932E-01 + total : 0.183637E+02 + cputime/step: 0.160757E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116547E+00 0.122681E-02 + dot products : 0.319291E+01 0.336095E-01 + geodesic : 0.276525E+01 0.291079E-01 + ffm_dgemm : 0.502587E+00 0.529039E-02 + fmf_dgemm : 0.204845E+01 0.215626E-01 + m_diagonalize : 0.481231E-01 0.506559E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335203E+00 0.352845E-02 + local pseudopotentials : 0.594139E-03 0.625410E-05 + non-local pseudopotentials : 0.403992E+01 0.425254E-01 + hartree potentials : 0.150845E-01 0.158784E-03 + ion-ion interaction : 0.147499E+01 0.155262E-01 + structure factors : 0.124911E+00 0.131485E-02 + phase factors : 0.610352E-04 0.642475E-06 + masking and packing : 0.423085E+00 0.445353E-02 + queue fft : 0.435491E+01 0.458411E-01 + queue fft (serial) : 0.236237E+01 0.248671E-01 + queue fft (message passing): 0.162117E+01 0.170650E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:14:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:14:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.263 gamma= 91.729 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513993 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:14:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088899897E+03 -0.43737E-05 0.57317E-03 + 20 -0.2088899971E+03 -0.57464E-07 0.23915E-06 + 30 -0.2088899972E+03 -0.10159E-08 0.31140E-08 + 40 -0.2088899972E+03 -0.79301E-09 0.40852E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088899972E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244563589E+02 ( 0.46762E+00/electron) + hartree energy : 0.4596550650E+02 ( 0.95761E+00/electron) + exc-corr energy : -0.5255584394E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007794628E+03 ( -0.95609E+01/ion) + + kinetic (planewave) : 0.1481657524E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454878743E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4198075111E+01 ( -0.87460E-01/electron) + V_Coul (planewave) : 0.9193101299E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796518006E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485099591E+00 + + orbital energies: + 0.6176681E+00 ( 16.808eV) + 0.6046160E+00 ( 16.453eV) + 0.5809165E+00 ( 15.808eV) + 0.5763993E+00 ( 15.685eV) + 0.5535230E+00 ( 15.062eV) + 0.5325264E+00 ( 14.491eV) + 0.5214899E+00 ( 14.191eV) + 0.5160688E+00 ( 14.043eV) + 0.4974542E+00 ( 13.537eV) + 0.4882094E+00 ( 13.285eV) + 0.4712114E+00 ( 12.822eV) + 0.4653026E+00 ( 12.662eV) + 0.4560579E+00 ( 12.410eV) + 0.4255805E+00 ( 11.581eV) + 0.4251759E+00 ( 11.570eV) + 0.4134447E+00 ( 11.250eV) + 0.4107381E+00 ( 11.177eV) + 0.3939199E+00 ( 10.719eV) + 0.3839435E+00 ( 10.448eV) + 0.3630832E+00 ( 9.880eV) + 0.3457479E+00 ( 9.408eV) + 0.3300837E+00 ( 8.982eV) + 0.3216019E+00 ( 8.751eV) + 0.3083009E+00 ( 8.389eV) + 0.3052565E+00 ( 8.307eV) + 0.2938313E+00 ( 7.996eV) + 0.2856878E+00 ( 7.774eV) + 0.2719375E+00 ( 7.400eV) + 0.2530575E+00 ( 6.886eV) + 0.2200370E+00 ( 5.988eV) + 0.1995896E+00 ( 5.431eV) + 0.1955877E+00 ( 5.322eV) + 0.1919119E+00 ( 5.222eV) + 0.1663929E+00 ( 4.528eV) + 0.1631520E+00 ( 4.440eV) + 0.1176665E+00 ( 3.202eV) + -0.5901292E-01 ( -1.606eV) + -0.8223574E-01 ( -2.238eV) + -0.1212903E+00 ( -3.301eV) + -0.1504450E+00 ( -4.094eV) + -0.1646615E+00 ( -4.481eV) + -0.1748704E+00 ( -4.759eV) + -0.1857708E+00 ( -5.055eV) + -0.2363698E+00 ( -6.432eV) + -0.2553605E+00 ( -6.949eV) + -0.2902460E+00 ( -7.898eV) + -0.3152423E+00 ( -8.578eV) + -0.4088487E+00 ( -11.125eV) + + Total PSPW energy : -0.2088899972E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304679E+01 + main loop : 0.116220E+02 + epilogue : 0.361948E-01 + total : 0.147050E+02 + cputime/step: 0.166029E+00 ( 70 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.869799E-01 0.124257E-02 + dot products : 0.231631E+01 0.330901E-01 + geodesic : 0.216640E+01 0.309486E-01 + ffm_dgemm : 0.382332E+00 0.546189E-02 + fmf_dgemm : 0.165599E+01 0.236570E-01 + m_diagonalize : 0.367501E-01 0.525001E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.246717E+00 0.352454E-02 + local pseudopotentials : 0.600100E-03 0.857285E-05 + non-local pseudopotentials : 0.304887E+01 0.435554E-01 + hartree potentials : 0.114708E-01 0.163868E-03 + ion-ion interaction : 0.118075E+01 0.168679E-01 + structure factors : 0.953314E-01 0.136188E-02 + phase factors : 0.703335E-04 0.100476E-05 + masking and packing : 0.320369E+00 0.457669E-02 + queue fft : 0.324775E+01 0.463965E-01 + queue fft (serial) : 0.174349E+01 0.249069E-01 + queue fft (message passing): 0.122498E+01 0.174998E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:04 2011 <<< +warning: line search wanted E= -208.890652 found E= -208.888515 Backtracked to alpha= 0.01 + + -------- + Step 93 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06249267 5.29843999 3.27615465 + 2 Si 14.0000 4.12879631 5.50733769 7.55711839 + 3 Si 14.0000 1.06471040 9.78378032 4.39366661 + 4 Si 14.0000 4.12657858 1.02199736 6.43960643 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84412556 7.71665650 8.99133525 + 7 Mg 12.0000 4.34716342 3.08912118 1.84193779 + 8 O 8.0000 0.95150884 8.22497800 1.87410182 + 9 O 8.0000 4.23978015 2.58079968 8.95917122 + 10 O 8.0000 3.58699485 6.72306385 4.34298803 + 11 O 8.0000 1.60429413 4.08271383 6.49028501 + 12 O 8.0000 1.60819329 4.45260701 0.41667395 + 13 O 8.0000 3.58309569 6.35317067 10.41659908 + 14 O 8.0000 1.70517630 1.37587120 2.73783886 + 15 O 8.0000 3.48611268 9.42990648 8.09543418 + 16 O 8.0000 4.52045385 10.40851955 3.91179571 + 17 O 8.0000 0.67083514 0.39725813 6.92147733 + 18 O 8.0000 -0.04781425 7.33130177 5.88523354 + 19 O 8.0000 5.23910324 3.47447592 4.94803950 + 20 H 1.0000 4.67266288 7.54729962 3.06798457 + 21 H 1.0000 0.51862611 3.25847806 7.76528847 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.263 gamma= 91.729 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.263 gamma= 91.729 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513993 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088899972E+03 -0.31764E-09 0.41606E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088899972E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244563561E+02 ( 0.46762E+00/electron) + hartree energy : 0.4596550622E+02 ( 0.95761E+00/electron) + exc-corr energy : -0.5255584393E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007794628E+03 ( -0.95609E+01/ion) + + kinetic (planewave) : 0.1481657521E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454878739E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4198075005E+01 ( -0.87460E-01/electron) + V_Coul (planewave) : 0.9193101245E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796518006E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485099607E+00 + + orbital energies: + 0.6176681E+00 ( 16.808eV) + 0.6046160E+00 ( 16.453eV) + 0.5809165E+00 ( 15.808eV) + 0.5763992E+00 ( 15.685eV) + 0.5535230E+00 ( 15.062eV) + 0.5325264E+00 ( 14.491eV) + 0.5214899E+00 ( 14.191eV) + 0.5160688E+00 ( 14.043eV) + 0.4974542E+00 ( 13.537eV) + 0.4882094E+00 ( 13.285eV) + 0.4712114E+00 ( 12.822eV) + 0.4653025E+00 ( 12.662eV) + 0.4560579E+00 ( 12.410eV) + 0.4255805E+00 ( 11.581eV) + 0.4251758E+00 ( 11.570eV) + 0.4134447E+00 ( 11.250eV) + 0.4107381E+00 ( 11.177eV) + 0.3939199E+00 ( 10.719eV) + 0.3839435E+00 ( 10.448eV) + 0.3630832E+00 ( 9.880eV) + 0.3457479E+00 ( 9.408eV) + 0.3300837E+00 ( 8.982eV) + 0.3216019E+00 ( 8.751eV) + 0.3083009E+00 ( 8.389eV) + 0.3052565E+00 ( 8.307eV) + 0.2938313E+00 ( 7.996eV) + 0.2856878E+00 ( 7.774eV) + 0.2719375E+00 ( 7.400eV) + 0.2530575E+00 ( 6.886eV) + 0.2200370E+00 ( 5.988eV) + 0.1995896E+00 ( 5.431eV) + 0.1955877E+00 ( 5.322eV) + 0.1919119E+00 ( 5.222eV) + 0.1663929E+00 ( 4.528eV) + 0.1631520E+00 ( 4.440eV) + 0.1176665E+00 ( 3.202eV) + -0.5901293E-01 ( -1.606eV) + -0.8223573E-01 ( -2.238eV) + -0.1212903E+00 ( -3.301eV) + -0.1504450E+00 ( -4.094eV) + -0.1646615E+00 ( -4.481eV) + -0.1748704E+00 ( -4.759eV) + -0.1857708E+00 ( -5.055eV) + -0.2363698E+00 ( -6.432eV) + -0.2553605E+00 ( -6.949eV) + -0.2902460E+00 ( -7.898eV) + -0.3152423E+00 ( -8.578eV) + -0.4088487E+00 ( -11.125eV) + + Total PSPW energy : -0.2088899972E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00340 -0.00963 0.00534 ) + 2 Si ( -0.00340 0.00963 -0.00534 ) + 3 Si ( 0.01101 -0.01554 -0.00154 ) + 4 Si ( -0.01101 0.01554 0.00154 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01309 -0.01507 -0.00230 ) + 7 Mg ( 0.01309 0.01507 0.00230 ) + 8 O ( 0.01506 -0.00067 -0.00130 ) + 9 O ( -0.01506 0.00067 0.00130 ) + 10 O ( 0.00918 0.00042 0.01148 ) + 11 O ( -0.00918 -0.00042 -0.01148 ) + 12 O ( -0.00344 -0.00709 0.00890 ) + 13 O ( 0.00344 0.00709 -0.00890 ) + 14 O ( -0.00534 0.00439 -0.00241 ) + 15 O ( 0.00534 -0.00439 0.00241 ) + 16 O ( -0.01332 -0.00312 0.02376 ) + 17 O ( 0.01332 0.00312 -0.02376 ) + 18 O ( 0.02353 -0.02421 -0.03682 ) + 19 O ( -0.02353 0.02421 0.03682 ) + 20 H ( -0.00555 -0.00939 -0.01235 ) + 21 H ( 0.00555 0.00939 0.01235 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100609E+00 + |F|/nion = 0.479089E-02 + max|Fatom|= 0.499567E-01 ( 2.569eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04535 0.05050 -0.02328 ) + ( 0.07760 0.01837 -0.02910 ) + ( -0.01023 -0.02062 0.09694 ) + =================================================== + |S| = 0.14927E+00 + pressure = 0.536E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.155E+08 atm + + + dE/da = 0.04185 + dE/db = 0.01795 + dE/dc = 0.09916 + dE/dalpha = 0.29472 + dE/dbeta = 0.10718 + dE/dgamma = -0.52099 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223412E+00 + main loop : 0.562882E+01 + epilogue : 0.374510E-01 + total : 0.588968E+01 + cputime/step: 0.140720E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334251E-01 0.835627E-02 + dot products : 0.400508E+00 0.100127E+00 + geodesic : 0.468779E-01 0.117195E-01 + ffm_dgemm : 0.144870E-01 0.362176E-02 + fmf_dgemm : 0.438859E-01 0.109715E-01 + m_diagonalize : 0.241303E-02 0.603259E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141001E-01 0.352502E-02 + local pseudopotentials : 0.442886E-02 0.110722E-02 + non-local pseudopotentials : 0.638498E+00 0.159624E+00 + hartree potentials : 0.689268E-03 0.172317E-03 + ion-ion interaction : 0.123868E+01 0.309670E+00 + structure factors : 0.326619E-01 0.816548E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.451238E-01 0.112810E-01 + queue fft : 0.186527E+00 0.466319E-01 + queue fft (serial) : 0.993285E-01 0.248321E-01 + queue fft (message passing): 0.706820E-01 0.176705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 93 -208.88999723 -6.5D-04 0.39760 0.11589 0.00025 0.00095 7614.3 + ok ok + + Forcing step in negative mode 1 eval=-3.7D+01 grad= 9.5D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.30 + Restricting overall step due to uphill motion. alpha= 0.27 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967618962071 48.00000000000000 3.2381037929241074E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.191 0.839 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.963 c= 10.048 + alpha= 89.750 beta= 90.174 gamma= 92.032 + omega= 728.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62470054 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088809468E+03 -0.45866E-03 0.66949E-01 + 20 -0.2088817490E+03 -0.65190E-05 0.26961E-04 + 30 -0.2088817612E+03 -0.10879E-06 0.31335E-06 + 40 -0.2088817614E+03 -0.20982E-08 0.46238E-08 + 50 -0.2088817614E+03 -0.72875E-09 0.40157E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088817614E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2251916413E+02 ( 0.46915E+00/electron) + hartree energy : 0.4591764668E+02 ( 0.95662E+00/electron) + exc-corr energy : -0.5257466240E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2008977998E+03 ( -0.95666E+01/ion) + + kinetic (planewave) : 0.1482225309E+03 ( 0.30880E+01/electron) + V_local (planewave) : -0.1453729527E+03 ( -0.30286E+01/electron) + V_nl (planewave) : -0.4176524159E+01 ( -0.87011E-01/electron) + V_Coul (planewave) : 0.9183529335E+02 ( 0.19132E+01/electron) + V_xc. (planewave) : -0.6798918330E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8480719227E+00 + + orbital energies: + 0.6151769E+00 ( 16.740eV) + 0.5971740E+00 ( 16.250eV) + 0.5787383E+00 ( 15.748eV) + 0.5738887E+00 ( 15.616eV) + 0.5564079E+00 ( 15.141eV) + 0.5347380E+00 ( 14.551eV) + 0.5184474E+00 ( 14.108eV) + 0.5172105E+00 ( 14.074eV) + 0.4927058E+00 ( 13.407eV) + 0.4876628E+00 ( 13.270eV) + 0.4678491E+00 ( 12.731eV) + 0.4621427E+00 ( 12.576eV) + 0.4556935E+00 ( 12.400eV) + 0.4302703E+00 ( 11.708eV) + 0.4298062E+00 ( 11.696eV) + 0.4130011E+00 ( 11.238eV) + 0.4128431E+00 ( 11.234eV) + 0.3968995E+00 ( 10.800eV) + 0.3853213E+00 ( 10.485eV) + 0.3573065E+00 ( 9.723eV) + 0.3509368E+00 ( 9.550eV) + 0.3358207E+00 ( 9.138eV) + 0.3283774E+00 ( 8.936eV) + 0.3141647E+00 ( 8.549eV) + 0.2990012E+00 ( 8.136eV) + 0.2925604E+00 ( 7.961eV) + 0.2871456E+00 ( 7.814eV) + 0.2775233E+00 ( 7.552eV) + 0.2526778E+00 ( 6.876eV) + 0.2255771E+00 ( 6.138eV) + 0.2007656E+00 ( 5.463eV) + 0.1983194E+00 ( 5.397eV) + 0.1909089E+00 ( 5.195eV) + 0.1687520E+00 ( 4.592eV) + 0.1634190E+00 ( 4.447eV) + 0.1298222E+00 ( 3.533eV) + -0.6980440E-01 ( -1.899eV) + -0.8187502E-01 ( -2.228eV) + -0.1242868E+00 ( -3.382eV) + -0.1505435E+00 ( -4.097eV) + -0.1559866E+00 ( -4.245eV) + -0.1760888E+00 ( -4.792eV) + -0.1851517E+00 ( -5.038eV) + -0.2432449E+00 ( -6.619eV) + -0.2522361E+00 ( -6.864eV) + -0.2851372E+00 ( -7.759eV) + -0.3078760E+00 ( -8.378eV) + -0.4072424E+00 ( -11.082eV) + + Total PSPW energy : -0.2088817614E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306491E+01 + main loop : 0.160874E+02 + epilogue : 0.364919E-01 + total : 0.191888E+02 + cputime/step: 0.162499E+00 ( 99 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.121170E+00 0.122394E-02 + dot products : 0.333759E+01 0.337130E-01 + geodesic : 0.303040E+01 0.306101E-01 + ffm_dgemm : 0.526557E+00 0.531876E-02 + fmf_dgemm : 0.222636E+01 0.224885E-01 + m_diagonalize : 0.504346E-01 0.509440E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.349118E+00 0.352644E-02 + local pseudopotentials : 0.632048E-03 0.638432E-05 + non-local pseudopotentials : 0.425862E+01 0.430164E-01 + hartree potentials : 0.156178E-01 0.157756E-03 + ion-ion interaction : 0.147513E+01 0.149004E-01 + structure factors : 0.127217E+00 0.128502E-02 + phase factors : 0.519753E-04 0.525003E-06 + masking and packing : 0.444560E+00 0.449051E-02 + queue fft : 0.459269E+01 0.463909E-01 + queue fft (serial) : 0.245413E+01 0.247891E-01 + queue fft (message passing): 0.174230E+01 0.175990E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:29 2011 <<< + Line search: + step= 0.27 grad=-8.2D-02 hess= 4.2D-01 energy= -208.881761 mode=bracket + new step= 0.10 predicted energy= -208.894014 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995785629057 47.99999999999999 4.2143709428899001E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.170 0.834 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.767 beta= 90.231 gamma= 91.839 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497686 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088713324E+03 -0.18816E-03 0.27227E-01 + 20 -0.2088716576E+03 -0.25974E-05 0.10444E-04 + 30 -0.2088716624E+03 -0.43927E-07 0.12730E-06 + 40 -0.2088716625E+03 -0.95307E-09 0.18498E-08 + 50 -0.2088716625E+03 -0.52098E-09 0.30261E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088716625E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2247261467E+02 ( 0.46818E+00/electron) + hartree energy : 0.4592707199E+02 ( 0.95681E+00/electron) + exc-corr energy : -0.5255953178E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008273969E+03 ( -0.95632E+01/ion) + + kinetic (planewave) : 0.1481430273E+03 ( 0.30863E+01/electron) + V_local (planewave) : -0.1453875142E+03 ( -0.30289E+01/electron) + V_nl (planewave) : -0.4167318879E+01 ( -0.86819E-01/electron) + V_Coul (planewave) : 0.9185414398E+02 ( 0.19136E+01/electron) + V_xc. (planewave) : -0.6796972350E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8483046075E+00 + + orbital energies: + 0.6164133E+00 ( 16.774eV) + 0.6029592E+00 ( 16.407eV) + 0.5805466E+00 ( 15.798eV) + 0.5756321E+00 ( 15.664eV) + 0.5542756E+00 ( 15.083eV) + 0.5335584E+00 ( 14.519eV) + 0.5204474E+00 ( 14.162eV) + 0.5162619E+00 ( 14.048eV) + 0.4951637E+00 ( 13.474eV) + 0.4876436E+00 ( 13.270eV) + 0.4686047E+00 ( 12.751eV) + 0.4657490E+00 ( 12.674eV) + 0.4559580E+00 ( 12.407eV) + 0.4270467E+00 ( 11.621eV) + 0.4264907E+00 ( 11.605eV) + 0.4134591E+00 ( 11.251eV) + 0.4123076E+00 ( 11.220eV) + 0.3951129E+00 ( 10.752eV) + 0.3846577E+00 ( 10.467eV) + 0.3611832E+00 ( 9.828eV) + 0.3472959E+00 ( 9.450eV) + 0.3309990E+00 ( 9.007eV) + 0.3253976E+00 ( 8.855eV) + 0.3109553E+00 ( 8.462eV) + 0.3032852E+00 ( 8.253eV) + 0.2913461E+00 ( 7.928eV) + 0.2883612E+00 ( 7.847eV) + 0.2737328E+00 ( 7.449eV) + 0.2527431E+00 ( 6.878eV) + 0.2220996E+00 ( 6.044eV) + 0.1981176E+00 ( 5.391eV) + 0.1961645E+00 ( 5.338eV) + 0.1943840E+00 ( 5.290eV) + 0.1657129E+00 ( 4.509eV) + 0.1646938E+00 ( 4.482eV) + 0.1218091E+00 ( 3.315eV) + -0.6286240E-01 ( -1.711eV) + -0.8199247E-01 ( -2.231eV) + -0.1220663E+00 ( -3.322eV) + -0.1509431E+00 ( -4.107eV) + -0.1617422E+00 ( -4.401eV) + -0.1758363E+00 ( -4.785eV) + -0.1862347E+00 ( -5.068eV) + -0.2383303E+00 ( -6.485eV) + -0.2542104E+00 ( -6.917eV) + -0.2884867E+00 ( -7.850eV) + -0.3129953E+00 ( -8.517eV) + -0.4085621E+00 ( -11.118eV) + + Total PSPW energy : -0.2088716625E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306313E+01 + main loop : 0.151889E+02 + epilogue : 0.372720E-01 + total : 0.182893E+02 + cputime/step: 0.159883E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116347E+00 0.122471E-02 + dot products : 0.313699E+01 0.330209E-01 + geodesic : 0.269338E+01 0.283513E-01 + ffm_dgemm : 0.503568E+00 0.530072E-02 + fmf_dgemm : 0.202867E+01 0.213544E-01 + m_diagonalize : 0.479214E-01 0.504436E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335088E+00 0.352724E-02 + local pseudopotentials : 0.572920E-03 0.603074E-05 + non-local pseudopotentials : 0.403280E+01 0.424506E-01 + hartree potentials : 0.147617E-01 0.155386E-03 + ion-ion interaction : 0.148013E+01 0.155803E-01 + structure factors : 0.123918E+00 0.130440E-02 + phase factors : 0.600815E-04 0.632437E-06 + masking and packing : 0.432504E+00 0.455267E-02 + queue fft : 0.436433E+01 0.459404E-01 + queue fft (serial) : 0.234465E+01 0.246805E-01 + queue fft (message passing): 0.163830E+01 0.172452E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.161 0.832 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.255 gamma= 91.757 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509883 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088885168E+03 -0.40066E-04 0.50797E-02 + 20 -0.2088885856E+03 -0.55052E-06 0.23055E-05 + 30 -0.2088885867E+03 -0.10092E-07 0.28410E-07 + 40 -0.2088885867E+03 -0.69862E-09 0.34492E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088885867E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2245085352E+02 ( 0.46773E+00/electron) + hartree energy : 0.4595760479E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5255740709E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007915885E+03 ( -0.95615E+01/ion) + + kinetic (planewave) : 0.1481662860E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454704328E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4193049087E+01 ( -0.87355E-01/electron) + V_Coul (planewave) : 0.9191520958E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796716014E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484752899E+00 + + orbital energies: + 0.6173281E+00 ( 16.798eV) + 0.6041916E+00 ( 16.441eV) + 0.5807683E+00 ( 15.804eV) + 0.5761423E+00 ( 15.678eV) + 0.5536919E+00 ( 15.067eV) + 0.5326487E+00 ( 14.494eV) + 0.5211829E+00 ( 14.182eV) + 0.5160566E+00 ( 14.043eV) + 0.4968341E+00 ( 13.520eV) + 0.4880517E+00 ( 13.281eV) + 0.4706711E+00 ( 12.808eV) + 0.4652958E+00 ( 12.661eV) + 0.4560308E+00 ( 12.409eV) + 0.4258460E+00 ( 11.588eV) + 0.4255748E+00 ( 11.581eV) + 0.4134866E+00 ( 11.252eV) + 0.4111026E+00 ( 11.187eV) + 0.3941906E+00 ( 10.727eV) + 0.3842182E+00 ( 10.455eV) + 0.3626670E+00 ( 9.869eV) + 0.3460370E+00 ( 9.416eV) + 0.3302319E+00 ( 8.986eV) + 0.3224460E+00 ( 8.774eV) + 0.3089156E+00 ( 8.406eV) + 0.3048644E+00 ( 8.296eV) + 0.2931383E+00 ( 7.977eV) + 0.2863782E+00 ( 7.793eV) + 0.2722449E+00 ( 7.408eV) + 0.2530073E+00 ( 6.885eV) + 0.2205307E+00 ( 6.001eV) + 0.1988673E+00 ( 5.411eV) + 0.1961556E+00 ( 5.338eV) + 0.1925590E+00 ( 5.240eV) + 0.1662515E+00 ( 4.524eV) + 0.1633889E+00 ( 4.446eV) + 0.1186485E+00 ( 3.229eV) + -0.5992939E-01 ( -1.631eV) + -0.8215270E-01 ( -2.236eV) + -0.1214335E+00 ( -3.304eV) + -0.1505559E+00 ( -4.097eV) + -0.1639190E+00 ( -4.460eV) + -0.1751397E+00 ( -4.766eV) + -0.1859496E+00 ( -5.060eV) + -0.2367602E+00 ( -6.443eV) + -0.2550622E+00 ( -6.941eV) + -0.2898320E+00 ( -7.887eV) + -0.3146947E+00 ( -8.563eV) + -0.4087893E+00 ( -11.124eV) + + Total PSPW energy : -0.2088885867E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304723E+01 + main loop : 0.129891E+02 + epilogue : 0.374570E-01 + total : 0.160738E+02 + cputime/step: 0.156495E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.101362E+00 0.122123E-02 + dot products : 0.261567E+01 0.315141E-01 + geodesic : 0.227386E+01 0.273959E-01 + ffm_dgemm : 0.453047E+00 0.545840E-02 + fmf_dgemm : 0.183608E+01 0.221215E-01 + m_diagonalize : 0.434928E-01 0.524010E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292912E+00 0.352907E-02 + local pseudopotentials : 0.620127E-03 0.747141E-05 + non-local pseudopotentials : 0.340484E+01 0.410222E-01 + hartree potentials : 0.131481E-01 0.158410E-03 + ion-ion interaction : 0.118026E+01 0.142199E-01 + structure factors : 0.102809E+00 0.123866E-02 + phase factors : 0.720024E-04 0.867499E-06 + masking and packing : 0.374781E+00 0.451543E-02 + queue fft : 0.380140E+01 0.458000E-01 + queue fft (serial) : 0.206303E+01 0.248558E-01 + queue fft (message passing): 0.141487E+01 0.170467E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.155 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.271 gamma= 91.702 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518125 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088896332E+03 -0.17373E-04 0.22722E-02 + 20 -0.2088896625E+03 -0.22944E-06 0.93047E-06 + 30 -0.2088896630E+03 -0.43894E-08 0.12361E-07 + 40 -0.2088896630E+03 -0.60578E-09 0.12897E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088896630E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2244048381E+02 ( 0.46751E+00/electron) + hartree energy : 0.4597154642E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5255375747E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007673424E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481589342E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1455000854E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4198958302E+01 ( -0.87478E-01/electron) + V_Coul (planewave) : 0.9194309284E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6796249955E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485377617E+00 + + orbital energies: + 0.6180637E+00 ( 16.819eV) + 0.6050957E+00 ( 16.466eV) + 0.5810329E+00 ( 15.811eV) + 0.5766073E+00 ( 15.690eV) + 0.5533528E+00 ( 15.058eV) + 0.5323695E+00 ( 14.487eV) + 0.5217842E+00 ( 14.199eV) + 0.5160989E+00 ( 14.044eV) + 0.4980470E+00 ( 13.553eV) + 0.4883776E+00 ( 13.290eV) + 0.4716889E+00 ( 12.835eV) + 0.4653898E+00 ( 12.664eV) + 0.4560979E+00 ( 12.411eV) + 0.4252817E+00 ( 11.573eV) + 0.4247310E+00 ( 11.558eV) + 0.4133095E+00 ( 11.247eV) + 0.4102543E+00 ( 11.164eV) + 0.3936323E+00 ( 10.711eV) + 0.3837679E+00 ( 10.443eV) + 0.3634227E+00 ( 9.889eV) + 0.3454702E+00 ( 9.401eV) + 0.3300431E+00 ( 8.981eV) + 0.3207312E+00 ( 8.728eV) + 0.3077457E+00 ( 8.374eV) + 0.3057162E+00 ( 8.319eV) + 0.2945320E+00 ( 8.015eV) + 0.2850708E+00 ( 7.757eV) + 0.2716473E+00 ( 7.392eV) + 0.2531190E+00 ( 6.888eV) + 0.2195706E+00 ( 5.975eV) + 0.2003151E+00 ( 5.451eV) + 0.1950133E+00 ( 5.307eV) + 0.1913085E+00 ( 5.206eV) + 0.1664781E+00 ( 4.530eV) + 0.1629548E+00 ( 4.434eV) + 0.1168289E+00 ( 3.179eV) + -0.5816822E-01 ( -1.583eV) + -0.8236181E-01 ( -2.241eV) + -0.1211964E+00 ( -3.298eV) + -0.1503293E+00 ( -4.091eV) + -0.1653909E+00 ( -4.501eV) + -0.1746047E+00 ( -4.751eV) + -0.1855732E+00 ( -5.050eV) + -0.2360316E+00 ( -6.423eV) + -0.2556951E+00 ( -6.958eV) + -0.2906758E+00 ( -7.910eV) + -0.3157716E+00 ( -8.593eV) + -0.4089103E+00 ( -11.127eV) + + Total PSPW energy : -0.2088896630E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305177E+01 + main loop : 0.128144E+02 + epilogue : 0.372970E-01 + total : 0.159035E+02 + cputime/step: 0.160181E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.971141E-01 0.121393E-02 + dot products : 0.264201E+01 0.330251E-01 + geodesic : 0.244614E+01 0.305768E-01 + ffm_dgemm : 0.427313E+00 0.534142E-02 + fmf_dgemm : 0.179388E+01 0.224235E-01 + m_diagonalize : 0.410755E-01 0.513443E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282266E+00 0.352832E-02 + local pseudopotentials : 0.580072E-03 0.725091E-05 + non-local pseudopotentials : 0.335136E+01 0.418920E-01 + hartree potentials : 0.125368E-01 0.156710E-03 + ion-ion interaction : 0.118038E+01 0.147547E-01 + structure factors : 0.997744E-01 0.124718E-02 + phase factors : 0.710487E-04 0.888109E-06 + masking and packing : 0.355851E+00 0.444813E-02 + queue fft : 0.366034E+01 0.457543E-01 + queue fft (serial) : 0.198495E+01 0.248118E-01 + queue fft (message passing): 0.136819E+01 0.171024E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988416491827 48.00000000000000 1.1583508172918755E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.161 0.832 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.255 gamma= 91.757 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509883 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088886369E+03 -0.14124E-04 0.19999E-02 + 20 -0.2088886607E+03 -0.18580E-06 0.74328E-06 + 30 -0.2088886610E+03 -0.34738E-08 0.94514E-08 + 40 -0.2088886611E+03 -0.70398E-09 0.81246E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088886611E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2245163001E+02 ( 0.46774E+00/electron) + hartree energy : 0.4595722062E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5255711190E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007927416E+03 ( -0.95616E+01/ion) + + kinetic (planewave) : 0.1481648467E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454679622E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4192912660E+01 ( -0.87352E-01/electron) + V_Coul (planewave) : 0.9191444124E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796678307E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484685773E+00 + + orbital energies: + 0.6173095E+00 ( 16.798eV) + 0.6042279E+00 ( 16.442eV) + 0.5807435E+00 ( 15.803eV) + 0.5761696E+00 ( 15.678eV) + 0.5536831E+00 ( 15.067eV) + 0.5326051E+00 ( 14.493eV) + 0.5212757E+00 ( 14.185eV) + 0.5161312E+00 ( 14.045eV) + 0.4968905E+00 ( 13.521eV) + 0.4880330E+00 ( 13.280eV) + 0.4706770E+00 ( 12.808eV) + 0.4653169E+00 ( 12.662eV) + 0.4560098E+00 ( 12.409eV) + 0.4258385E+00 ( 11.588eV) + 0.4255818E+00 ( 11.581eV) + 0.4134776E+00 ( 11.251eV) + 0.4111513E+00 ( 11.188eV) + 0.3941976E+00 ( 10.727eV) + 0.3841951E+00 ( 10.455eV) + 0.3627024E+00 ( 9.870eV) + 0.3460391E+00 ( 9.416eV) + 0.3302107E+00 ( 8.986eV) + 0.3224592E+00 ( 8.775eV) + 0.3089186E+00 ( 8.406eV) + 0.3048668E+00 ( 8.296eV) + 0.2931205E+00 ( 7.976eV) + 0.2864133E+00 ( 7.794eV) + 0.2721979E+00 ( 7.407eV) + 0.2530203E+00 ( 6.885eV) + 0.2205166E+00 ( 6.001eV) + 0.1989000E+00 ( 5.412eV) + 0.1962249E+00 ( 5.340eV) + 0.1925373E+00 ( 5.239eV) + 0.1662275E+00 ( 4.523eV) + 0.1634113E+00 ( 4.447eV) + 0.1186568E+00 ( 3.229eV) + -0.5990888E-01 ( -1.630eV) + -0.8209673E-01 ( -2.234eV) + -0.1214525E+00 ( -3.305eV) + -0.1505561E+00 ( -4.097eV) + -0.1639641E+00 ( -4.462eV) + -0.1751270E+00 ( -4.765eV) + -0.1859129E+00 ( -5.059eV) + -0.2367525E+00 ( -6.442eV) + -0.2550710E+00 ( -6.941eV) + -0.2898170E+00 ( -7.886eV) + -0.3146771E+00 ( -8.563eV) + -0.4087869E+00 ( -11.124eV) + + Total PSPW energy : -0.2088886611E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306544E+01 + main loop : 0.122519E+02 + epilogue : 0.362151E-01 + total : 0.153535E+02 + cputime/step: 0.157075E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.959914E-01 0.123066E-02 + dot products : 0.246524E+01 0.316056E-01 + geodesic : 0.211447E+01 0.271086E-01 + ffm_dgemm : 0.414337E+00 0.531201E-02 + fmf_dgemm : 0.168297E+01 0.215766E-01 + m_diagonalize : 0.396476E-01 0.508302E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275153E+00 0.352760E-02 + local pseudopotentials : 0.576973E-03 0.739709E-05 + non-local pseudopotentials : 0.321519E+01 0.412204E-01 + hartree potentials : 0.123897E-01 0.158842E-03 + ion-ion interaction : 0.118015E+01 0.151302E-01 + structure factors : 0.990360E-01 0.126969E-02 + phase factors : 0.658035E-04 0.843635E-06 + masking and packing : 0.354842E+00 0.454926E-02 + queue fft : 0.357233E+01 0.457991E-01 + queue fft (serial) : 0.193826E+01 0.248494E-01 + queue fft (message passing): 0.132968E+01 0.170472E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:34 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.161 0.832 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.255 gamma= 91.757 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509883 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088887988E+03 -0.73746E-06 0.14601E-03 + 20 -0.2088888002E+03 -0.11648E-07 0.45993E-07 + 30 -0.2088888002E+03 -0.75403E-09 0.40694E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088888002E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2245318830E+02 ( 0.46777E+00/electron) + hartree energy : 0.4595650018E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5255652315E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007949958E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1481619922E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454631309E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4192642783E+01 ( -0.87347E-01/electron) + V_Coul (planewave) : 0.9191300035E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796603058E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484551404E+00 + + orbital energies: + 0.6172716E+00 ( 16.797eV) + 0.6043001E+00 ( 16.444eV) + 0.5806945E+00 ( 15.802eV) + 0.5762228E+00 ( 15.680eV) + 0.5536660E+00 ( 15.066eV) + 0.5325190E+00 ( 14.491eV) + 0.5214689E+00 ( 14.190eV) + 0.5162739E+00 ( 14.049eV) + 0.4970034E+00 ( 13.524eV) + 0.4879963E+00 ( 13.279eV) + 0.4706876E+00 ( 12.808eV) + 0.4653597E+00 ( 12.663eV) + 0.4559675E+00 ( 12.408eV) + 0.4258221E+00 ( 11.587eV) + 0.4255972E+00 ( 11.581eV) + 0.4134587E+00 ( 11.251eV) + 0.4112488E+00 ( 11.191eV) + 0.3942109E+00 ( 10.727eV) + 0.3841478E+00 ( 10.453eV) + 0.3627714E+00 ( 9.872eV) + 0.3460445E+00 ( 9.416eV) + 0.3301689E+00 ( 8.984eV) + 0.3224875E+00 ( 8.775eV) + 0.3089236E+00 ( 8.406eV) + 0.3048712E+00 ( 8.296eV) + 0.2930842E+00 ( 7.975eV) + 0.2864830E+00 ( 7.796eV) + 0.2721045E+00 ( 7.404eV) + 0.2530462E+00 ( 6.886eV) + 0.2204890E+00 ( 6.000eV) + 0.1989662E+00 ( 5.414eV) + 0.1963626E+00 ( 5.343eV) + 0.1924971E+00 ( 5.238eV) + 0.1661794E+00 ( 4.522eV) + 0.1634562E+00 ( 4.448eV) + 0.1186744E+00 ( 3.229eV) + -0.5986970E-01 ( -1.629eV) + -0.8198445E-01 ( -2.231eV) + -0.1214905E+00 ( -3.306eV) + -0.1505580E+00 ( -4.097eV) + -0.1640551E+00 ( -4.464eV) + -0.1751011E+00 ( -4.765eV) + -0.1858380E+00 ( -5.057eV) + -0.2367390E+00 ( -6.442eV) + -0.2550867E+00 ( -6.941eV) + -0.2897863E+00 ( -7.886eV) + -0.3146421E+00 ( -8.562eV) + -0.4087814E+00 ( -11.124eV) + + Total PSPW energy : -0.2088888002E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223256E+00 + main loop : 0.956929E+01 + epilogue : 0.377409E-01 + total : 0.983028E+01 + cputime/step: 0.156874E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.750656E-01 0.123058E-02 + dot products : 0.193253E+01 0.316808E-01 + geodesic : 0.175940E+01 0.288426E-01 + ffm_dgemm : 0.327607E+00 0.537061E-02 + fmf_dgemm : 0.132668E+01 0.217489E-01 + m_diagonalize : 0.307431E-01 0.503986E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215439E+00 0.353178E-02 + local pseudopotentials : 0.563145E-03 0.923188E-05 + non-local pseudopotentials : 0.245047E+01 0.401717E-01 + hartree potentials : 0.946617E-02 0.155183E-03 + ion-ion interaction : 0.885019E+00 0.145085E-01 + structure factors : 0.753627E-01 0.123545E-02 + phase factors : 0.600815E-04 0.984942E-06 + masking and packing : 0.275758E+00 0.452063E-02 + queue fft : 0.276806E+01 0.453780E-01 + queue fft (serial) : 0.151392E+01 0.248184E-01 + queue fft (message passing): 0.102151E+01 0.167461E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:44 2011 <<< +warning: line search wanted E= -208.894014 found E= -208.871662 Giving up search, set alpha= 0.01 + + -------- + Step 94 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06241443 5.29763939 3.27737908 + 2 Si 14.0000 4.12845899 5.50660143 7.55617283 + 3 Si 14.0000 1.06465176 9.78305826 4.39364637 + 4 Si 14.0000 4.12622166 1.02118256 6.43990554 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84305130 7.71416089 8.99049807 + 7 Mg 12.0000 4.34782212 3.09007993 1.84305384 + 8 O 8.0000 0.95312888 8.22393859 1.87394561 + 9 O 8.0000 4.23774454 2.58030223 8.95960630 + 10 O 8.0000 3.58624537 6.72198110 4.34269816 + 11 O 8.0000 1.60462805 4.08225972 6.49085376 + 12 O 8.0000 1.60737690 4.45258250 0.41750080 + 13 O 8.0000 3.58349651 6.35165832 10.41605111 + 14 O 8.0000 1.70666683 1.37489452 2.73641901 + 15 O 8.0000 3.48420659 9.42934630 8.09713291 + 16 O 8.0000 4.52154422 10.40586444 3.91353593 + 17 O 8.0000 0.66932920 0.39837638 6.92001599 + 18 O 8.0000 -0.04799527 7.33109640 5.88443715 + 19 O 8.0000 5.23886869 3.47314442 4.94911476 + 20 H 1.0000 4.66679246 7.53523242 3.05513108 + 21 H 1.0000 0.52408096 3.26900840 7.77842084 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.159 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.627 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.259 gamma= 91.743 + omega= 730.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.159 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.259 gamma= 91.743 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511935 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088875771E+03 -0.15077E-05 0.24342E-03 + 20 -0.2088875798E+03 -0.20998E-07 0.75636E-07 + 30 -0.2088875799E+03 -0.96185E-09 0.66356E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088875799E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2244814365E+02 ( 0.46767E+00/electron) + hartree energy : 0.4595960244E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5255621442E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007855284E+03 ( -0.95612E+01/ion) + + kinetic (planewave) : 0.1481600596E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454738918E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4191607329E+01 ( -0.87325E-01/electron) + V_Coul (planewave) : 0.9191920488E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6796562172E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484872124E+00 + + orbital energies: + 0.6175080E+00 ( 16.803eV) + 0.6044489E+00 ( 16.448eV) + 0.5808316E+00 ( 15.805eV) + 0.5762415E+00 ( 15.680eV) + 0.5536197E+00 ( 15.065eV) + 0.5325666E+00 ( 14.492eV) + 0.5213318E+00 ( 14.186eV) + 0.5160514E+00 ( 14.043eV) + 0.4971121E+00 ( 13.527eV) + 0.4881136E+00 ( 13.282eV) + 0.4709681E+00 ( 12.816eV) + 0.4653020E+00 ( 12.662eV) + 0.4560522E+00 ( 12.410eV) + 0.4257296E+00 ( 11.585eV) + 0.4253649E+00 ( 11.575eV) + 0.4134628E+00 ( 11.251eV) + 0.4109085E+00 ( 11.181eV) + 0.3940459E+00 ( 10.723eV) + 0.3841353E+00 ( 10.453eV) + 0.3628790E+00 ( 9.875eV) + 0.3458839E+00 ( 9.412eV) + 0.3301825E+00 ( 8.985eV) + 0.3220075E+00 ( 8.762eV) + 0.3086308E+00 ( 8.398eV) + 0.3051083E+00 ( 8.302eV) + 0.2934763E+00 ( 7.986eV) + 0.2860785E+00 ( 7.785eV) + 0.2720773E+00 ( 7.404eV) + 0.2530310E+00 ( 6.885eV) + 0.2202839E+00 ( 5.994eV) + 0.1992185E+00 ( 5.421eV) + 0.1959028E+00 ( 5.331eV) + 0.1922611E+00 ( 5.232eV) + 0.1663236E+00 ( 4.526eV) + 0.1632641E+00 ( 4.443eV) + 0.1181924E+00 ( 3.216eV) + -0.5950046E-01 ( -1.619eV) + -0.8221499E-01 ( -2.237eV) + -0.1213806E+00 ( -3.303eV) + -0.1505190E+00 ( -4.096eV) + -0.1643067E+00 ( -4.471eV) + -0.1750321E+00 ( -4.763eV) + -0.1858869E+00 ( -5.058eV) + -0.2365748E+00 ( -6.438eV) + -0.2552302E+00 ( -6.945eV) + -0.2900601E+00 ( -7.893eV) + -0.3149836E+00 ( -8.571eV) + -0.4088349E+00 ( -11.125eV) + + Total PSPW energy : -0.2088875799E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00349 -0.00938 0.00541 ) + 2 Si ( -0.00349 0.00938 -0.00541 ) + 3 Si ( 0.01097 -0.01514 -0.00185 ) + 4 Si ( -0.01097 0.01514 0.00185 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01308 -0.01457 -0.00218 ) + 7 Mg ( 0.01308 0.01457 0.00218 ) + 8 O ( 0.01417 -0.00112 -0.00140 ) + 9 O ( -0.01417 0.00112 0.00140 ) + 10 O ( 0.00755 -0.00069 0.01049 ) + 11 O ( -0.00755 0.00069 -0.01049 ) + 12 O ( -0.00126 -0.00661 0.00876 ) + 13 O ( 0.00126 0.00661 -0.00876 ) + 14 O ( -0.00342 0.00593 -0.00057 ) + 15 O ( 0.00342 -0.00593 0.00057 ) + 16 O ( -0.01094 -0.00131 0.02448 ) + 17 O ( 0.01094 0.00131 -0.02448 ) + 18 O ( 0.02536 -0.02273 -0.03587 ) + 19 O ( -0.02536 0.02273 0.03587 ) + 20 H ( -0.00581 -0.00937 -0.01264 ) + 21 H ( 0.00581 0.00937 0.01264 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.985865E-01 + |F|/nion = 0.469460E-02 + max|Fatom|= 0.494632E-01 ( 2.544eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04858 0.05066 -0.02395 ) + ( 0.07783 0.01862 -0.02883 ) + ( -0.01090 -0.02037 0.09665 ) + =================================================== + |S| = 0.15037E+00 + pressure = 0.546E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04495 + dE/db = 0.01820 + dE/dc = 0.09895 + dE/dalpha = 0.29224 + dE/dbeta = 0.11423 + dE/dgamma = -0.52308 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304844E+01 + main loop : 0.146711E+02 + epilogue : 0.371931E-01 + total : 0.177568E+02 + cputime/step: 0.232875E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.104169E+00 0.165348E-02 + dot products : 0.233872E+01 0.371225E-01 + geodesic : 0.185178E+01 0.293933E-01 + ffm_dgemm : 0.341780E+00 0.542508E-02 + fmf_dgemm : 0.137428E+01 0.218140E-01 + m_diagonalize : 0.327513E-01 0.519862E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222141E+00 0.352605E-02 + local pseudopotentials : 0.440383E-02 0.699021E-04 + non-local pseudopotentials : 0.300511E+01 0.477002E-01 + hartree potentials : 0.103278E-01 0.163934E-03 + ion-ion interaction : 0.183028E+01 0.290520E-01 + structure factors : 0.948739E-01 0.150594E-02 + phase factors : 0.591278E-04 0.938537E-06 + masking and packing : 0.300844E+00 0.477530E-02 + queue fft : 0.288331E+01 0.457669E-01 + queue fft (serial) : 0.156800E+01 0.248889E-01 + queue fft (message passing): 0.106914E+01 0.169705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 94 -208.88757987 2.4D-03 0.39051 0.11358 0.00039 0.00152 7726.7 + ok ok + + Forcing step in negative mode 1 eval=-3.8D+01 grad= 9.4D-02 step=-9.0D-03 + Taking step in negative mode 2 eval=-2.7D+00 grad= 2.4D-01 step=-8.7D-02 + Restricting overall step due to large component. alpha= 0.43 + Restricting overall step due to uphill motion. alpha= 0.21 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970780099834 48.00000000000000 2.9219900166310708E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.188 0.834 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 0.000 9.963 > + reciprocal: b1=< 0.944 0.006 0.124 > + b2=< 0.016 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.604 b= 10.964 c= 10.048 + alpha= 89.755 beta= 90.203 gamma= 92.009 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62325847 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088656271E+03 -0.32508E-04 0.43351E-02 + 20 -0.2088656846E+03 -0.47350E-06 0.19729E-05 + 30 -0.2088656855E+03 -0.92767E-08 0.23456E-07 + 40 -0.2088656855E+03 -0.95787E-09 0.28212E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088656855E+03 ( -0.99460E+01/ion) + total orbital energy: 0.2265034231E+02 ( 0.47188E+00/electron) + hartree energy : 0.4589243332E+02 ( 0.95609E+00/electron) + exc-corr energy : -0.5259075866E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2010428348E+03 ( -0.95735E+01/ion) + + kinetic (planewave) : 0.1482844741E+03 ( 0.30893E+01/electron) + V_local (planewave) : -0.1452296196E+03 ( -0.30256E+01/electron) + V_nl (planewave) : -0.4179379850E+01 ( -0.87070E-01/electron) + V_Coul (planewave) : 0.9178486664E+02 ( 0.19122E+01/electron) + V_xc. (planewave) : -0.6800999895E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8472507493E+00 + + orbital energies: + 0.6189636E+00 ( 16.843eV) + 0.6061564E+00 ( 16.494eV) + 0.5828582E+00 ( 15.861eV) + 0.5773713E+00 ( 15.711eV) + 0.5559048E+00 ( 15.127eV) + 0.5354915E+00 ( 14.572eV) + 0.5232104E+00 ( 14.237eV) + 0.5186297E+00 ( 14.113eV) + 0.4977415E+00 ( 13.544eV) + 0.4901718E+00 ( 13.338eV) + 0.4713503E+00 ( 12.826eV) + 0.4676036E+00 ( 12.724eV) + 0.4577149E+00 ( 12.455eV) + 0.4282336E+00 ( 11.653eV) + 0.4280217E+00 ( 11.647eV) + 0.4146882E+00 ( 11.284eV) + 0.4145282E+00 ( 11.280eV) + 0.3971036E+00 ( 10.806eV) + 0.3863572E+00 ( 10.513eV) + 0.3639739E+00 ( 9.904eV) + 0.3490243E+00 ( 9.498eV) + 0.3326669E+00 ( 9.052eV) + 0.3264311E+00 ( 8.883eV) + 0.3129557E+00 ( 8.516eV) + 0.3058118E+00 ( 8.322eV) + 0.2936716E+00 ( 7.991eV) + 0.2886751E+00 ( 7.855eV) + 0.2755440E+00 ( 7.498eV) + 0.2545397E+00 ( 6.926eV) + 0.2232948E+00 ( 6.076eV) + 0.1997335E+00 ( 5.435eV) + 0.1987853E+00 ( 5.409eV) + 0.1950190E+00 ( 5.307eV) + 0.1682555E+00 ( 4.579eV) + 0.1655861E+00 ( 4.506eV) + 0.1229273E+00 ( 3.345eV) + -0.5926863E-01 ( -1.613eV) + -0.7981771E-01 ( -2.172eV) + -0.1199357E+00 ( -3.264eV) + -0.1486561E+00 ( -4.045eV) + -0.1599405E+00 ( -4.352eV) + -0.1740170E+00 ( -4.735eV) + -0.1842559E+00 ( -5.014eV) + -0.2361252E+00 ( -6.425eV) + -0.2534610E+00 ( -6.897eV) + -0.2883808E+00 ( -7.847eV) + -0.3121879E+00 ( -8.495eV) + -0.4077784E+00 ( -11.096eV) + + Total PSPW energy : -0.2088656855E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306094E+01 + main loop : 0.129988E+02 + epilogue : 0.366240E-01 + total : 0.160963E+02 + cputime/step: 0.158521E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101273E+00 0.123503E-02 + dot products : 0.260901E+01 0.318172E-01 + geodesic : 0.228299E+01 0.278413E-01 + ffm_dgemm : 0.440650E+00 0.537378E-02 + fmf_dgemm : 0.185069E+01 0.225694E-01 + m_diagonalize : 0.421250E-01 0.513719E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289714E+00 0.353310E-02 + local pseudopotentials : 0.640154E-03 0.780675E-05 + non-local pseudopotentials : 0.345528E+01 0.421376E-01 + hartree potentials : 0.131502E-01 0.160368E-03 + ion-ion interaction : 0.118402E+01 0.144392E-01 + structure factors : 0.101737E+00 0.124069E-02 + phase factors : 0.500679E-04 0.610584E-06 + masking and packing : 0.370030E+00 0.451257E-02 + queue fft : 0.379237E+01 0.462484E-01 + queue fft (serial) : 0.203618E+01 0.248314E-01 + queue fft (message passing): 0.143269E+01 0.174719E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:18 2011 <<< + Line search: + step= 0.21 grad=-3.9D-02 hess= 6.6D-01 energy= -208.865686 mode=bracket + new step= 0.03 predicted energy= -208.888149 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.163 0.832 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.967 c= 10.050 + alpha= 89.773 beta= 90.251 gamma= 91.780 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088802320E+03 -0.26973E-04 0.32465E-02 + 20 -0.2088802793E+03 -0.38863E-06 0.16172E-05 + 30 -0.2088802800E+03 -0.71101E-08 0.19376E-07 + 40 -0.2088802800E+03 -0.75164E-09 0.21921E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088802800E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2247597297E+02 ( 0.46825E+00/electron) + hartree energy : 0.4594585960E+02 ( 0.95721E+00/electron) + exc-corr energy : -0.5256005316E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008208514E+03 ( -0.95629E+01/ion) + + kinetic (planewave) : 0.1481636054E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454281263E+03 ( -0.30298E+01/electron) + V_nl (planewave) : -0.4180714131E+01 ( -0.87098E-01/electron) + V_Coul (planewave) : 0.9189171919E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6797051114E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8483030099E+00 + + orbital energies: + 0.6178910E+00 ( 16.814eV) + 0.6047991E+00 ( 16.458eV) + 0.5811988E+00 ( 15.815eV) + 0.5763879E+00 ( 15.684eV) + 0.5539230E+00 ( 15.073eV) + 0.5327378E+00 ( 14.497eV) + 0.5215567E+00 ( 14.192eV) + 0.5162565E+00 ( 14.048eV) + 0.4970516E+00 ( 13.526eV) + 0.4883013E+00 ( 13.287eV) + 0.4710724E+00 ( 12.819eV) + 0.4655728E+00 ( 12.669eV) + 0.4564325E+00 ( 12.420eV) + 0.4260415E+00 ( 11.593eV) + 0.4257317E+00 ( 11.585eV) + 0.4135865E+00 ( 11.254eV) + 0.4115371E+00 ( 11.199eV) + 0.3945083E+00 ( 10.735eV) + 0.3844322E+00 ( 10.461eV) + 0.3630327E+00 ( 9.879eV) + 0.3464627E+00 ( 9.428eV) + 0.3304872E+00 ( 8.993eV) + 0.3226969E+00 ( 8.781eV) + 0.3093390E+00 ( 8.418eV) + 0.3052425E+00 ( 8.306eV) + 0.2934308E+00 ( 7.985eV) + 0.2865014E+00 ( 7.796eV) + 0.2727015E+00 ( 7.421eV) + 0.2532136E+00 ( 6.890eV) + 0.2207257E+00 ( 6.006eV) + 0.1992175E+00 ( 5.421eV) + 0.1963679E+00 ( 5.343eV) + 0.1926228E+00 ( 5.242eV) + 0.1666006E+00 ( 4.533eV) + 0.1636117E+00 ( 4.452eV) + 0.1188728E+00 ( 3.235eV) + -0.5954662E-01 ( -1.620eV) + -0.8189729E-01 ( -2.229eV) + -0.1212250E+00 ( -3.299eV) + -0.1503601E+00 ( -4.092eV) + -0.1637520E+00 ( -4.456eV) + -0.1749684E+00 ( -4.761eV) + -0.1856943E+00 ( -5.053eV) + -0.2365599E+00 ( -6.437eV) + -0.2549830E+00 ( -6.938eV) + -0.2897964E+00 ( -7.886eV) + -0.3146541E+00 ( -8.562eV) + -0.4087225E+00 ( -11.122eV) + + Total PSPW energy : -0.2088802800E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308886E+01 + main loop : 0.131374E+02 + epilogue : 0.371141E-01 + total : 0.162634E+02 + cputime/step: 0.160212E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101275E+00 0.123506E-02 + dot products : 0.264391E+01 0.322428E-01 + geodesic : 0.242930E+01 0.296256E-01 + ffm_dgemm : 0.448450E+00 0.546890E-02 + fmf_dgemm : 0.185415E+01 0.226115E-01 + m_diagonalize : 0.429204E-01 0.523419E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290842E+00 0.354685E-02 + local pseudopotentials : 0.570059E-03 0.695194E-05 + non-local pseudopotentials : 0.341107E+01 0.415984E-01 + hartree potentials : 0.125782E-01 0.153393E-03 + ion-ion interaction : 0.118667E+01 0.144715E-01 + structure factors : 0.102358E+00 0.124827E-02 + phase factors : 0.648499E-04 0.790852E-06 + masking and packing : 0.377903E+00 0.460858E-02 + queue fft : 0.381838E+01 0.465657E-01 + queue fft (serial) : 0.206188E+01 0.251449E-01 + queue fft (message passing): 0.143861E+01 0.175440E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.160 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.257 gamma= 91.752 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505549 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088878624E+03 -0.61014E-06 0.54324E-04 + 20 -0.2088878635E+03 -0.90035E-08 0.35750E-07 + 30 -0.2088878635E+03 -0.87071E-09 0.42203E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088878635E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245485519E+02 ( 0.46781E+00/electron) + hartree energy : 0.4595817623E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5255761801E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007943583E+03 ( -0.95616E+01/ion) + + kinetic (planewave) : 0.1481671199E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454683308E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4192852455E+01 ( -0.87351E-01/electron) + V_Coul (planewave) : 0.9191635246E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796743390E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484491350E+00 + + orbital energies: + 0.6175580E+00 ( 16.805eV) + 0.6044960E+00 ( 16.449eV) + 0.5808971E+00 ( 15.807eV) + 0.5762744E+00 ( 15.681eV) + 0.5536959E+00 ( 15.067eV) + 0.5326432E+00 ( 14.494eV) + 0.5213809E+00 ( 14.188eV) + 0.5161287E+00 ( 14.045eV) + 0.4971319E+00 ( 13.528eV) + 0.4881832E+00 ( 13.284eV) + 0.4709851E+00 ( 12.816eV) + 0.4653711E+00 ( 12.663eV) + 0.4561076E+00 ( 12.411eV) + 0.4258105E+00 ( 11.587eV) + 0.4254580E+00 ( 11.577eV) + 0.4135071E+00 ( 11.252eV) + 0.4110334E+00 ( 11.185eV) + 0.3941492E+00 ( 10.725eV) + 0.3842127E+00 ( 10.455eV) + 0.3629199E+00 ( 9.876eV) + 0.3459812E+00 ( 9.415eV) + 0.3302537E+00 ( 8.987eV) + 0.3221360E+00 ( 8.766eV) + 0.3087661E+00 ( 8.402eV) + 0.3051336E+00 ( 8.303eV) + 0.2934740E+00 ( 7.986eV) + 0.2861565E+00 ( 7.787eV) + 0.2721855E+00 ( 7.407eV) + 0.2530904E+00 ( 6.887eV) + 0.2203832E+00 ( 5.997eV) + 0.1992258E+00 ( 5.421eV) + 0.1960115E+00 ( 5.334eV) + 0.1923539E+00 ( 5.234eV) + 0.1663876E+00 ( 4.528eV) + 0.1633267E+00 ( 4.444eV) + 0.1183415E+00 ( 3.220eV) + -0.5948276E-01 ( -1.619eV) + -0.8212270E-01 ( -2.235eV) + -0.1213202E+00 ( -3.301eV) + -0.1504468E+00 ( -4.094eV) + -0.1641467E+00 ( -4.467eV) + -0.1749926E+00 ( -4.762eV) + -0.1858284E+00 ( -5.057eV) + -0.2365451E+00 ( -6.437eV) + -0.2551630E+00 ( -6.943eV) + -0.2899983E+00 ( -7.891eV) + -0.3148826E+00 ( -8.568eV) + -0.4087947E+00 ( -11.124eV) + + Total PSPW energy : -0.2088878635E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306205E+01 + main loop : 0.967782E+01 + epilogue : 0.372319E-01 + total : 0.127771E+02 + cputime/step: 0.161297E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.743940E-01 0.123990E-02 + dot products : 0.202083E+01 0.336805E-01 + geodesic : 0.176476E+01 0.294127E-01 + ffm_dgemm : 0.316540E+00 0.527567E-02 + fmf_dgemm : 0.129231E+01 0.215386E-01 + m_diagonalize : 0.311708E-01 0.519514E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212817E+00 0.354696E-02 + local pseudopotentials : 0.597954E-03 0.996590E-05 + non-local pseudopotentials : 0.256115E+01 0.426858E-01 + hartree potentials : 0.948024E-02 0.158004E-03 + ion-ion interaction : 0.889749E+00 0.148291E-01 + structure factors : 0.775888E-01 0.129315E-02 + phase factors : 0.629425E-04 0.104904E-05 + masking and packing : 0.270952E+00 0.451586E-02 + queue fft : 0.276353E+01 0.460588E-01 + queue fft (serial) : 0.149983E+01 0.249971E-01 + queue fft (message passing): 0.102927E+01 0.171545E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:47 2011 <<< +warning: line search wanted E= -208.888149 found E= -208.880280 Backtracked to alpha= 0.01 + + -------- + Step 95 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06231377 5.29733926 3.27763292 + 2 Si 14.0000 4.12774367 5.50590924 7.55596534 + 3 Si 14.0000 1.06445743 9.78277646 4.39362397 + 4 Si 14.0000 4.12560001 1.02047204 6.43997429 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.84263522 7.71350511 8.99032543 + 7 Mg 12.0000 4.34742221 3.08974340 1.84327284 + 8 O 8.0000 0.95327799 8.22362735 1.87394171 + 9 O 8.0000 4.23677944 2.57962115 8.95965656 + 10 O 8.0000 3.58558496 6.72127520 4.34279685 + 11 O 8.0000 1.60447247 4.08197330 6.49080141 + 12 O 8.0000 1.60720661 4.45232814 0.41776273 + 13 O 8.0000 3.58285083 6.35092036 10.41583553 + 14 O 8.0000 1.70672262 1.37461277 2.73624713 + 15 O 8.0000 3.48333481 9.42863573 8.09735113 + 16 O 8.0000 4.52119789 10.40494547 3.91390296 + 17 O 8.0000 0.66885955 0.39830303 6.91969530 + 18 O 8.0000 -0.04799628 7.33108759 5.88436835 + 19 O 8.0000 5.23805371 3.47216091 4.94922992 + 20 H 1.0000 4.66513708 7.53257840 3.05286078 + 21 H 1.0000 0.52492036 3.27067010 7.78073749 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.572 -0.160 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.626 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.257 gamma= 91.752 + omega= 730.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.160 0.832 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.257 gamma= 91.752 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505549 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088878635E+03 -0.40980E-09 0.40275E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088878635E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245485427E+02 ( 0.46781E+00/electron) + hartree energy : 0.4595817525E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5255761782E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007943583E+03 ( -0.95616E+01/ion) + + kinetic (planewave) : 0.1481671195E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454683295E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4192852535E+01 ( -0.87351E-01/electron) + V_Coul (planewave) : 0.9191635050E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796743365E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8484491407E+00 + + orbital energies: + 0.6175580E+00 ( 16.805eV) + 0.6044960E+00 ( 16.449eV) + 0.5808971E+00 ( 15.807eV) + 0.5762744E+00 ( 15.681eV) + 0.5536959E+00 ( 15.067eV) + 0.5326432E+00 ( 14.494eV) + 0.5213809E+00 ( 14.188eV) + 0.5161287E+00 ( 14.045eV) + 0.4971319E+00 ( 13.528eV) + 0.4881831E+00 ( 13.284eV) + 0.4709851E+00 ( 12.816eV) + 0.4653711E+00 ( 12.663eV) + 0.4561076E+00 ( 12.411eV) + 0.4258105E+00 ( 11.587eV) + 0.4254580E+00 ( 11.577eV) + 0.4135071E+00 ( 11.252eV) + 0.4110334E+00 ( 11.185eV) + 0.3941492E+00 ( 10.725eV) + 0.3842127E+00 ( 10.455eV) + 0.3629199E+00 ( 9.876eV) + 0.3459812E+00 ( 9.415eV) + 0.3302537E+00 ( 8.987eV) + 0.3221360E+00 ( 8.766eV) + 0.3087661E+00 ( 8.402eV) + 0.3051336E+00 ( 8.303eV) + 0.2934740E+00 ( 7.986eV) + 0.2861565E+00 ( 7.787eV) + 0.2721855E+00 ( 7.407eV) + 0.2530904E+00 ( 6.887eV) + 0.2203832E+00 ( 5.997eV) + 0.1992258E+00 ( 5.421eV) + 0.1960115E+00 ( 5.334eV) + 0.1923539E+00 ( 5.234eV) + 0.1663876E+00 ( 4.528eV) + 0.1633266E+00 ( 4.444eV) + 0.1183415E+00 ( 3.220eV) + -0.5948275E-01 ( -1.619eV) + -0.8212272E-01 ( -2.235eV) + -0.1213202E+00 ( -3.301eV) + -0.1504468E+00 ( -4.094eV) + -0.1641467E+00 ( -4.467eV) + -0.1749926E+00 ( -4.762eV) + -0.1858284E+00 ( -5.057eV) + -0.2365451E+00 ( -6.437eV) + -0.2551630E+00 ( -6.943eV) + -0.2899983E+00 ( -7.891eV) + -0.3148826E+00 ( -8.568eV) + -0.4087947E+00 ( -11.124eV) + + Total PSPW energy : -0.2088878635E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00336 -0.00936 0.00539 ) + 2 Si ( -0.00336 0.00936 -0.00539 ) + 3 Si ( 0.01092 -0.01513 -0.00196 ) + 4 Si ( -0.01092 0.01513 0.00196 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01317 -0.01449 -0.00211 ) + 7 Mg ( 0.01317 0.01449 0.00211 ) + 8 O ( 0.01412 -0.00114 -0.00133 ) + 9 O ( -0.01412 0.00114 0.00133 ) + 10 O ( 0.00783 -0.00054 0.01036 ) + 11 O ( -0.00783 0.00054 -0.01036 ) + 12 O ( -0.00132 -0.00666 0.00867 ) + 13 O ( 0.00132 0.00666 -0.00867 ) + 14 O ( -0.00355 0.00584 -0.00038 ) + 15 O ( 0.00355 -0.00584 0.00038 ) + 16 O ( -0.01103 -0.00136 0.02445 ) + 17 O ( 0.01103 0.00136 -0.02445 ) + 18 O ( 0.02532 -0.02287 -0.03584 ) + 19 O ( -0.02532 0.02287 0.03584 ) + 20 H ( -0.00581 -0.00935 -0.01268 ) + 21 H ( 0.00581 0.00935 0.01268 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.985742E-01 + |F|/nion = 0.469401E-02 + max|Fatom|= 0.494803E-01 ( 2.544eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04768 0.05038 -0.02395 ) + ( 0.07741 0.01849 -0.02880 ) + ( -0.01105 -0.02037 0.09645 ) + =================================================== + |S| = 0.14963E+00 + pressure = 0.542E-01 au + = 0.159E+02 Mbar + = 0.159E+04 GPa + = 0.157E+08 atm + + + dE/da = 0.04403 + dE/db = 0.01807 + dE/dc = 0.09876 + dE/dalpha = 0.29190 + dE/dbeta = 0.11452 + dE/dgamma = -0.52008 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225374E+00 + main loop : 0.564785E+01 + epilogue : 0.368140E-01 + total : 0.591004E+01 + cputime/step: 0.141196E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342278E-01 0.855696E-02 + dot products : 0.388703E+00 0.971757E-01 + geodesic : 0.458393E-01 0.114598E-01 + ffm_dgemm : 0.141878E-01 0.354695E-02 + fmf_dgemm : 0.418746E-01 0.104687E-01 + m_diagonalize : 0.240397E-02 0.600994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141783E-01 0.354457E-02 + local pseudopotentials : 0.442123E-02 0.110531E-02 + non-local pseudopotentials : 0.628568E+00 0.157142E+00 + hartree potentials : 0.636816E-03 0.159204E-03 + ion-ion interaction : 0.124355E+01 0.310888E+00 + structure factors : 0.330017E-01 0.825042E-02 + phase factors : 0.638962E-04 0.159740E-04 + masking and packing : 0.456777E-01 0.114194E-01 + queue fft : 0.187538E+00 0.468845E-01 + queue fft (serial) : 0.100138E+00 0.250345E-01 + queue fft (message passing): 0.709572E-01 0.177393E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 95 -208.88786348 -2.8D-04 0.39017 0.11352 0.00016 0.00100 7777.7 + ok ok + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 1.0D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.44 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958509166532 47.99999999999999 4.1490833467605626E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.543 -0.188 0.844 > + a2=< -0.080 10.961 0.039 > + a3=< -1.301 0.003 9.959 > + reciprocal: b1=< 0.945 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.600 b= 10.961 c= 10.044 + alpha= 89.726 beta= 90.097 gamma= 92.022 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62301693 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088716301E+03 -0.55221E-03 0.86174E-01 + 20 -0.2088725672E+03 -0.72392E-05 0.29016E-04 + 30 -0.2088725804E+03 -0.11461E-06 0.31651E-06 + 40 -0.2088725807E+03 -0.26311E-08 0.48553E-08 + 50 -0.2088725807E+03 -0.87280E-09 0.47180E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088725807E+03 ( -0.99463E+01/ion) + total orbital energy: 0.2267433288E+02 ( 0.47238E+00/electron) + hartree energy : 0.4598030175E+02 ( 0.95792E+00/electron) + exc-corr energy : -0.5261075407E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009918047E+03 ( -0.95710E+01/ion) + + kinetic (planewave) : 0.1483829839E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454401092E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4193198286E+01 ( -0.87358E-01/electron) + V_Coul (planewave) : 0.9196060351E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6803594700E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8471904777E+00 + + orbital energies: + 0.6165580E+00 ( 16.778eV) + 0.5981915E+00 ( 16.278eV) + 0.5810289E+00 ( 15.811eV) + 0.5743957E+00 ( 15.630eV) + 0.5574885E+00 ( 15.170eV) + 0.5364588E+00 ( 14.598eV) + 0.5208981E+00 ( 14.174eV) + 0.5200388E+00 ( 14.151eV) + 0.4939048E+00 ( 13.440eV) + 0.4896134E+00 ( 13.323eV) + 0.4696549E+00 ( 12.780eV) + 0.4629522E+00 ( 12.598eV) + 0.4578700E+00 ( 12.459eV) + 0.4327156E+00 ( 11.775eV) + 0.4319820E+00 ( 11.755eV) + 0.4161232E+00 ( 11.323eV) + 0.4132551E+00 ( 11.245eV) + 0.3996188E+00 ( 10.874eV) + 0.3872512E+00 ( 10.538eV) + 0.3588546E+00 ( 9.765eV) + 0.3536696E+00 ( 9.624eV) + 0.3379633E+00 ( 9.197eV) + 0.3290324E+00 ( 8.953eV) + 0.3167333E+00 ( 8.619eV) + 0.3006216E+00 ( 8.180eV) + 0.2959358E+00 ( 8.053eV) + 0.2871196E+00 ( 7.813eV) + 0.2795737E+00 ( 7.608eV) + 0.2545179E+00 ( 6.926eV) + 0.2289987E+00 ( 6.231eV) + 0.2030201E+00 ( 5.525eV) + 0.2008271E+00 ( 5.465eV) + 0.1912700E+00 ( 5.205eV) + 0.1682861E+00 ( 4.579eV) + 0.1635289E+00 ( 4.450eV) + 0.1313914E+00 ( 3.575eV) + -0.6791520E-01 ( -1.848eV) + -0.7843077E-01 ( -2.134eV) + -0.1239572E+00 ( -3.373eV) + -0.1495860E+00 ( -4.070eV) + -0.1531644E+00 ( -4.168eV) + -0.1756043E+00 ( -4.778eV) + -0.1837023E+00 ( -4.999eV) + -0.2429171E+00 ( -6.610eV) + -0.2500917E+00 ( -6.805eV) + -0.2836177E+00 ( -7.718eV) + -0.3073966E+00 ( -8.365eV) + -0.4077939E+00 ( -11.097eV) + + Total PSPW energy : -0.2088725807E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307274E+01 + main loop : 0.153509E+02 + epilogue : 0.364509E-01 + total : 0.184601E+02 + cputime/step: 0.159905E+00 ( 96 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.117866E+00 0.122777E-02 + dot products : 0.302239E+01 0.314832E-01 + geodesic : 0.305322E+01 0.318043E-01 + ffm_dgemm : 0.526484E+00 0.548420E-02 + fmf_dgemm : 0.224728E+01 0.234092E-01 + m_diagonalize : 0.504501E-01 0.525522E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340525E+00 0.354713E-02 + local pseudopotentials : 0.608921E-03 0.634293E-05 + non-local pseudopotentials : 0.385346E+01 0.401402E-01 + hartree potentials : 0.149527E-01 0.155757E-03 + ion-ion interaction : 0.148393E+01 0.154576E-01 + structure factors : 0.117788E+00 0.122696E-02 + phase factors : 0.689030E-04 0.717739E-06 + masking and packing : 0.427240E+00 0.445042E-02 + queue fft : 0.434811E+01 0.452928E-01 + queue fft (serial) : 0.238217E+01 0.248143E-01 + queue fft (message passing): 0.160897E+01 0.167601E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:12 2011 <<< + Line search: + step= 0.44 grad=-6.5D-02 hess= 2.2D-01 energy= -208.872581 mode=bracket + new step= 0.14 predicted energy= -208.892522 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.562 -0.169 0.836 > + a2=< -0.077 10.965 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.618 b= 10.965 c= 10.048 + alpha= 89.759 beta= 90.205 gamma= 91.840 + omega= 728.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62439136 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088695128E+03 -0.26286E-03 0.39260E-01 + 20 -0.2088699610E+03 -0.34135E-05 0.13372E-04 + 30 -0.2088699674E+03 -0.54828E-07 0.15970E-06 + 40 -0.2088699675E+03 -0.13507E-08 0.23215E-08 + 50 -0.2088699675E+03 -0.92652E-09 0.43976E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088699675E+03 ( -0.99462E+01/ion) + total orbital energy: 0.2252583873E+02 ( 0.46929E+00/electron) + hartree energy : 0.4594533713E+02 ( 0.95719E+00/electron) + exc-corr energy : -0.5257238037E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2008644708E+03 ( -0.95650E+01/ion) + + kinetic (planewave) : 0.1482010051E+03 ( 0.30875E+01/electron) + V_local (planewave) : -0.1454044243E+03 ( -0.30293E+01/electron) + V_nl (planewave) : -0.4175034336E+01 ( -0.86980E-01/electron) + V_Coul (planewave) : 0.9189067427E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6798638204E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8480048181E+00 + + orbital energies: + 0.6166203E+00 ( 16.779eV) + 0.6035786E+00 ( 16.424eV) + 0.5813327E+00 ( 15.819eV) + 0.5758561E+00 ( 15.670eV) + 0.5547508E+00 ( 15.096eV) + 0.5343368E+00 ( 14.540eV) + 0.5213205E+00 ( 14.186eV) + 0.5172845E+00 ( 14.076eV) + 0.4952467E+00 ( 13.476eV) + 0.4881001E+00 ( 13.282eV) + 0.4690719E+00 ( 12.764eV) + 0.4662455E+00 ( 12.687eV) + 0.4566223E+00 ( 12.425eV) + 0.4275609E+00 ( 11.635eV) + 0.4272934E+00 ( 11.627eV) + 0.4135878E+00 ( 11.254eV) + 0.4134083E+00 ( 11.249eV) + 0.3959737E+00 ( 10.775eV) + 0.3854491E+00 ( 10.489eV) + 0.3616313E+00 ( 9.841eV) + 0.3481019E+00 ( 9.472eV) + 0.3315028E+00 ( 9.021eV) + 0.3258550E+00 ( 8.867eV) + 0.3119468E+00 ( 8.489eV) + 0.3039560E+00 ( 8.271eV) + 0.2913305E+00 ( 7.928eV) + 0.2896754E+00 ( 7.883eV) + 0.2742580E+00 ( 7.463eV) + 0.2532833E+00 ( 6.892eV) + 0.2232346E+00 ( 6.075eV) + 0.1990494E+00 ( 5.416eV) + 0.1963670E+00 ( 5.343eV) + 0.1953014E+00 ( 5.314eV) + 0.1659187E+00 ( 4.515eV) + 0.1644514E+00 ( 4.475eV) + 0.1222818E+00 ( 3.327eV) + -0.6226910E-01 ( -1.694eV) + -0.8075243E-01 ( -2.197eV) + -0.1216772E+00 ( -3.311eV) + -0.1507115E+00 ( -4.101eV) + -0.1608130E+00 ( -4.376eV) + -0.1757076E+00 ( -4.781eV) + -0.1858654E+00 ( -5.058eV) + -0.2379622E+00 ( -6.475eV) + -0.2535180E+00 ( -6.899eV) + -0.2880281E+00 ( -7.838eV) + -0.3128174E+00 ( -8.512eV) + -0.4087440E+00 ( -11.123eV) + + Total PSPW energy : -0.2088699675E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307530E+01 + main loop : 0.153474E+02 + epilogue : 0.382290E-01 + total : 0.184610E+02 + cputime/step: 0.165026E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114821E+00 0.123463E-02 + dot products : 0.311109E+01 0.334526E-01 + geodesic : 0.291838E+01 0.313804E-01 + ffm_dgemm : 0.505281E+00 0.543313E-02 + fmf_dgemm : 0.218974E+01 0.235456E-01 + m_diagonalize : 0.486462E-01 0.523078E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328812E+00 0.353561E-02 + local pseudopotentials : 0.566959E-03 0.609634E-05 + non-local pseudopotentials : 0.403993E+01 0.434401E-01 + hartree potentials : 0.144641E-01 0.155528E-03 + ion-ion interaction : 0.147973E+01 0.159111E-01 + structure factors : 0.122777E+00 0.132018E-02 + phase factors : 0.562668E-04 0.605019E-06 + masking and packing : 0.417679E+00 0.449118E-02 + queue fft : 0.432209E+01 0.464741E-01 + queue fft (serial) : 0.232080E+01 0.249549E-01 + queue fft (message passing): 0.162850E+01 0.175108E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.163 0.833 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.244 gamma= 91.774 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488947 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088816236E+03 -0.39393E-04 0.52392E-02 + 20 -0.2088816903E+03 -0.52077E-06 0.21175E-05 + 30 -0.2088816913E+03 -0.84745E-08 0.24885E-07 + 40 -0.2088816913E+03 -0.93411E-09 0.26616E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088816913E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2247208793E+02 ( 0.46817E+00/electron) + hartree energy : 0.4595240859E+02 ( 0.95734E+00/electron) + exc-corr energy : -0.5256100783E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008121282E+03 ( -0.95625E+01/ion) + + kinetic (planewave) : 0.1481691468E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454468734E+03 ( -0.30301E+01/electron) + V_nl (planewave) : -0.4183237320E+01 ( -0.87151E-01/electron) + V_Coul (planewave) : 0.9190481718E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6797176535E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8483349037E+00 + + orbital energies: + 0.6174587E+00 ( 16.802eV) + 0.6043720E+00 ( 16.446eV) + 0.5810713E+00 ( 15.812eV) + 0.5761602E+00 ( 15.678eV) + 0.5539099E+00 ( 15.073eV) + 0.5327618E+00 ( 14.497eV) + 0.5213238E+00 ( 14.186eV) + 0.5162417E+00 ( 14.048eV) + 0.4964990E+00 ( 13.511eV) + 0.4880788E+00 ( 13.281eV) + 0.4706120E+00 ( 12.806eV) + 0.4654580E+00 ( 12.666eV) + 0.4563891E+00 ( 12.419eV) + 0.4261880E+00 ( 11.597eV) + 0.4259277E+00 ( 11.590eV) + 0.4135337E+00 ( 11.253eV) + 0.4117484E+00 ( 11.204eV) + 0.3946641E+00 ( 10.739eV) + 0.3845316E+00 ( 10.464eV) + 0.3626481E+00 ( 9.868eV) + 0.3466129E+00 ( 9.432eV) + 0.3304534E+00 ( 8.992eV) + 0.3231558E+00 ( 8.794eV) + 0.3096546E+00 ( 8.426eV) + 0.3048987E+00 ( 8.297eV) + 0.2928371E+00 ( 7.969eV) + 0.2870559E+00 ( 7.811eV) + 0.2727699E+00 ( 7.423eV) + 0.2531316E+00 ( 6.888eV) + 0.2211154E+00 ( 6.017eV) + 0.1986662E+00 ( 5.406eV) + 0.1966577E+00 ( 5.351eV) + 0.1930626E+00 ( 5.254eV) + 0.1663018E+00 ( 4.525eV) + 0.1635706E+00 ( 4.451eV) + 0.1192828E+00 ( 3.246eV) + -0.6021595E-01 ( -1.639eV) + -0.8176458E-01 ( -2.225eV) + -0.1213974E+00 ( -3.303eV) + -0.1505960E+00 ( -4.098eV) + -0.1633484E+00 ( -4.445eV) + -0.1752513E+00 ( -4.769eV) + -0.1858955E+00 ( -5.059eV) + -0.2368672E+00 ( -6.446eV) + -0.2547209E+00 ( -6.931eV) + -0.2894757E+00 ( -7.877eV) + -0.3144186E+00 ( -8.556eV) + -0.4088094E+00 ( -11.124eV) + + Total PSPW energy : -0.2088816913E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305213E+01 + main loop : 0.129215E+02 + epilogue : 0.372720E-01 + total : 0.160109E+02 + cputime/step: 0.157579E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.992296E-01 0.121012E-02 + dot products : 0.263665E+01 0.321543E-01 + geodesic : 0.242537E+01 0.295776E-01 + ffm_dgemm : 0.438841E+00 0.535172E-02 + fmf_dgemm : 0.181602E+01 0.221466E-01 + m_diagonalize : 0.423779E-01 0.516804E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289037E+00 0.352485E-02 + local pseudopotentials : 0.596046E-03 0.726886E-05 + non-local pseudopotentials : 0.335142E+01 0.408710E-01 + hartree potentials : 0.123136E-01 0.150166E-03 + ion-ion interaction : 0.118044E+01 0.143956E-01 + structure factors : 0.100645E+00 0.122738E-02 + phase factors : 0.588894E-04 0.718163E-06 + masking and packing : 0.366484E+00 0.446932E-02 + queue fft : 0.374437E+01 0.456630E-01 + queue fft (serial) : 0.203788E+01 0.248522E-01 + queue fft (message passing): 0.139947E+01 0.170667E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.158 0.831 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.270 gamma= 91.730 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522150 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088889306E+03 -0.18305E-04 0.23340E-02 + 20 -0.2088889613E+03 -0.23221E-06 0.94590E-06 + 30 -0.2088889617E+03 -0.44955E-08 0.11814E-07 + 40 -0.2088889617E+03 -0.92746E-09 0.10935E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088889617E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2243899983E+02 ( 0.46748E+00/electron) + hartree energy : 0.4596002669E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5255323296E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007764870E+03 ( -0.95608E+01/ion) + + kinetic (planewave) : 0.1481521295E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1454770814E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4194316582E+01 ( -0.87382E-01/electron) + V_Coul (planewave) : 0.9192005338E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6796178513E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8485408215E+00 + + orbital energies: + 0.6178256E+00 ( 16.812eV) + 0.6046758E+00 ( 16.454eV) + 0.5808413E+00 ( 15.806eV) + 0.5764575E+00 ( 15.686eV) + 0.5534666E+00 ( 15.061eV) + 0.5324339E+00 ( 14.488eV) + 0.5214738E+00 ( 14.190eV) + 0.5159435E+00 ( 14.040eV) + 0.4977148E+00 ( 13.544eV) + 0.4882521E+00 ( 13.286eV) + 0.4713134E+00 ( 12.825eV) + 0.4652994E+00 ( 12.662eV) + 0.4559679E+00 ( 12.408eV) + 0.4253901E+00 ( 11.576eV) + 0.4250144E+00 ( 11.565eV) + 0.4134126E+00 ( 11.250eV) + 0.4104648E+00 ( 11.169eV) + 0.3936991E+00 ( 10.713eV) + 0.3837669E+00 ( 10.443eV) + 0.3631617E+00 ( 9.882eV) + 0.3455641E+00 ( 9.403eV) + 0.3300563E+00 ( 8.981eV) + 0.3213209E+00 ( 8.744eV) + 0.3079946E+00 ( 8.381eV) + 0.3052956E+00 ( 8.308eV) + 0.2941010E+00 ( 8.003eV) + 0.2852797E+00 ( 7.763eV) + 0.2718472E+00 ( 7.397eV) + 0.2530004E+00 ( 6.885eV) + 0.2197025E+00 ( 5.978eV) + 0.1998071E+00 ( 5.437eV) + 0.1952652E+00 ( 5.313eV) + 0.1915821E+00 ( 5.213eV) + 0.1664851E+00 ( 4.530eV) + 0.1632088E+00 ( 4.441eV) + 0.1174473E+00 ( 3.196eV) + -0.5881244E-01 ( -1.600eV) + -0.8249953E-01 ( -2.245eV) + -0.1213127E+00 ( -3.301eV) + -0.1503774E+00 ( -4.092eV) + -0.1649822E+00 ( -4.489eV) + -0.1747567E+00 ( -4.755eV) + -0.1857275E+00 ( -5.054eV) + -0.2363368E+00 ( -6.431eV) + -0.2555942E+00 ( -6.955eV) + -0.2904561E+00 ( -7.904eV) + -0.3153849E+00 ( -8.582eV) + -0.4087930E+00 ( -11.124eV) + + Total PSPW energy : -0.2088889617E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305831E+01 + main loop : 0.131659E+02 + epilogue : 0.377908E-01 + total : 0.162620E+02 + cputime/step: 0.168794E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.969815E-01 0.124335E-02 + dot products : 0.275066E+01 0.352649E-01 + geodesic : 0.249710E+01 0.320141E-01 + ffm_dgemm : 0.427371E+00 0.547911E-02 + fmf_dgemm : 0.187112E+01 0.239887E-01 + m_diagonalize : 0.409074E-01 0.524454E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.276388E+00 0.354343E-02 + local pseudopotentials : 0.606060E-03 0.777000E-05 + non-local pseudopotentials : 0.355967E+01 0.456368E-01 + hartree potentials : 0.124714E-01 0.159890E-03 + ion-ion interaction : 0.118543E+01 0.151978E-01 + structure factors : 0.103103E+00 0.132183E-02 + phase factors : 0.779629E-04 0.999524E-06 + masking and packing : 0.356059E+00 0.456485E-02 + queue fft : 0.368104E+01 0.471928E-01 + queue fft (serial) : 0.196185E+01 0.251520E-01 + queue fft (message passing): 0.139768E+01 0.179189E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.579 -0.153 0.829 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.967 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.633 b= 10.968 c= 10.052 + alpha= 89.788 beta= 90.296 gamma= 91.687 + omega= 731.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62555347 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088921458E+03 -0.17500E-04 0.23408E-02 + 20 -0.2088921751E+03 -0.22043E-06 0.87118E-06 + 30 -0.2088921755E+03 -0.41087E-08 0.11082E-07 + 40 -0.2088921755E+03 -0.88929E-09 0.10489E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088921755E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2240652314E+02 ( 0.46680E+00/electron) + hartree energy : 0.4596411230E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5254424933E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007405507E+03 ( -0.95591E+01/ion) + + kinetic (planewave) : 0.1481194766E+03 ( 0.30858E+01/electron) + V_local (planewave) : -0.1454976209E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4193343421E+01 ( -0.87361E-01/electron) + V_Coul (planewave) : 0.9192822460E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6795021367E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8487266924E+00 + + orbital energies: + 0.6183244E+00 ( 16.826eV) + 0.6050445E+00 ( 16.464eV) + 0.5805738E+00 ( 15.798eV) + 0.5766526E+00 ( 15.692eV) + 0.5531228E+00 ( 15.051eV) + 0.5319784E+00 ( 14.476eV) + 0.5214553E+00 ( 14.190eV) + 0.5156069E+00 ( 14.030eV) + 0.4987325E+00 ( 13.571eV) + 0.4883382E+00 ( 13.288eV) + 0.4718475E+00 ( 12.840eV) + 0.4653040E+00 ( 12.662eV) + 0.4555101E+00 ( 12.395eV) + 0.4244517E+00 ( 11.550eV) + 0.4241803E+00 ( 11.543eV) + 0.4129461E+00 ( 11.237eV) + 0.4092181E+00 ( 11.135eV) + 0.3927645E+00 ( 10.688eV) + 0.3830027E+00 ( 10.422eV) + 0.3635020E+00 ( 9.891eV) + 0.3447134E+00 ( 9.380eV) + 0.3298427E+00 ( 8.976eV) + 0.3197296E+00 ( 8.700eV) + 0.3065552E+00 ( 8.342eV) + 0.3057528E+00 ( 8.320eV) + 0.2954033E+00 ( 8.038eV) + 0.2836950E+00 ( 7.720eV) + 0.2711725E+00 ( 7.379eV) + 0.2528458E+00 ( 6.880eV) + 0.2182842E+00 ( 5.940eV) + 0.2009575E+00 ( 5.468eV) + 0.1937078E+00 ( 5.271eV) + 0.1900887E+00 ( 5.173eV) + 0.1666286E+00 ( 4.534eV) + 0.1631094E+00 ( 4.438eV) + 0.1160226E+00 ( 3.157eV) + -0.5753845E-01 ( -1.566eV) + -0.8331827E-01 ( -2.267eV) + -0.1213853E+00 ( -3.303eV) + -0.1502021E+00 ( -4.087eV) + -0.1666119E+00 ( -4.534eV) + -0.1742145E+00 ( -4.741eV) + -0.1854446E+00 ( -5.046eV) + -0.2360498E+00 ( -6.423eV) + -0.2564934E+00 ( -6.980eV) + -0.2913847E+00 ( -7.929eV) + -0.3163703E+00 ( -8.609eV) + -0.4087907E+00 ( -11.124eV) + + Total PSPW energy : -0.2088921755E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306275E+01 + main loop : 0.124976E+02 + epilogue : 0.373468E-01 + total : 0.155977E+02 + cputime/step: 0.162306E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.952871E-01 0.123749E-02 + dot products : 0.259773E+01 0.337367E-01 + geodesic : 0.218023E+01 0.283147E-01 + ffm_dgemm : 0.425370E+00 0.552429E-02 + fmf_dgemm : 0.172509E+01 0.224037E-01 + m_diagonalize : 0.410590E-01 0.533234E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.272817E+00 0.354308E-02 + local pseudopotentials : 0.611067E-03 0.793593E-05 + non-local pseudopotentials : 0.335906E+01 0.436242E-01 + hartree potentials : 0.121448E-01 0.157725E-03 + ion-ion interaction : 0.118561E+01 0.153976E-01 + structure factors : 0.102278E+00 0.132829E-02 + phase factors : 0.591278E-04 0.767894E-06 + masking and packing : 0.355539E+00 0.461739E-02 + queue fft : 0.357033E+01 0.463679E-01 + queue fft (serial) : 0.191396E+01 0.248566E-01 + queue fft (message passing): 0.134436E+01 0.174593E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.593 -0.140 0.823 > + a2=< -0.072 10.971 0.035 > + a3=< -1.310 -0.007 9.969 > + reciprocal: b1=< 0.938 0.006 0.123 > + b2=< 0.012 0.573 0.002 > + b3=< -0.077 -0.002 0.620 > + lattice: a= 6.646 b= 10.971 c= 10.055 + alpha= 89.812 beta= 90.374 gamma= 91.556 + omega= 732.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1687 waves 1687 per task) + ewald summation: cut radius= 2.12 and 8 + madelung= 1.62654909 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088859583E+03 -0.15076E-03 0.20801E-01 + 20 -0.2088862137E+03 -0.20051E-05 0.82178E-05 + 30 -0.2088862176E+03 -0.41246E-07 0.10431E-06 + 40 -0.2088862177E+03 -0.11372E-08 0.19211E-08 + 50 -0.2088862177E+03 -0.66102E-09 0.38196E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088862177E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2231870859E+02 ( 0.46497E+00/electron) + hartree energy : 0.4596932227E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5251302450E+02 ( -0.10940E+01/electron) + ion-ion energy : -0.2006323651E+03 ( -0.95539E+01/ion) + + kinetic (planewave) : 0.1479789573E+03 ( 0.30829E+01/electron) + V_local (planewave) : -0.1455263409E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4162766820E+01 ( -0.86724E-01/electron) + V_Coul (planewave) : 0.9193864453E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6790978555E+02 ( -0.14148E+01/electron) + Virial Coefficient : -0.8491764708E+00 + + orbital energies: + 0.6205779E+00 ( 16.887eV) + 0.6054166E+00 ( 16.474eV) + 0.5796929E+00 ( 15.774eV) + 0.5771697E+00 ( 15.706eV) + 0.5525421E+00 ( 15.036eV) + 0.5304398E+00 ( 14.434eV) + 0.5219187E+00 ( 14.202eV) + 0.5148027E+00 ( 14.009eV) + 0.5025715E+00 ( 13.676eV) + 0.4896966E+00 ( 13.325eV) + 0.4729349E+00 ( 12.869eV) + 0.4661416E+00 ( 12.684eV) + 0.4546938E+00 ( 12.373eV) + 0.4224283E+00 ( 11.495eV) + 0.4219318E+00 ( 11.481eV) + 0.4106491E+00 ( 11.174eV) + 0.4059924E+00 ( 11.048eV) + 0.3895845E+00 ( 10.601eV) + 0.3811167E+00 ( 10.371eV) + 0.3641461E+00 ( 9.909eV) + 0.3424338E+00 ( 9.318eV) + 0.3292621E+00 ( 8.960eV) + 0.3155440E+00 ( 8.586eV) + 0.3070120E+00 ( 8.354eV) + 0.3015725E+00 ( 8.206eV) + 0.2991668E+00 ( 8.141eV) + 0.2791660E+00 ( 7.597eV) + 0.2701827E+00 ( 7.352eV) + 0.2524844E+00 ( 6.871eV) + 0.2148687E+00 ( 5.847eV) + 0.2038013E+00 ( 5.546eV) + 0.1881009E+00 ( 5.119eV) + 0.1856711E+00 ( 5.052eV) + 0.1669454E+00 ( 4.543eV) + 0.1627435E+00 ( 4.429eV) + 0.1127082E+00 ( 3.067eV) + -0.5440994E-01 ( -1.481eV) + -0.8622709E-01 ( -2.346eV) + -0.1222297E+00 ( -3.326eV) + -0.1493166E+00 ( -4.063eV) + -0.1702861E+00 ( -4.634eV) + -0.1722255E+00 ( -4.687eV) + -0.1845654E+00 ( -5.022eV) + -0.2360662E+00 ( -6.424eV) + -0.2595157E+00 ( -7.062eV) + -0.2940158E+00 ( -8.001eV) + -0.3191250E+00 ( -8.684eV) + -0.4087737E+00 ( -11.123eV) + + Total PSPW energy : -0.2088862177E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306195E+01 + main loop : 0.150658E+02 + epilogue : 0.376751E-01 + total : 0.181654E+02 + cputime/step: 0.160274E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115182E+00 0.122534E-02 + dot products : 0.301529E+01 0.320776E-01 + geodesic : 0.278618E+01 0.296403E-01 + ffm_dgemm : 0.508498E+00 0.540955E-02 + fmf_dgemm : 0.208543E+01 0.221854E-01 + m_diagonalize : 0.482550E-01 0.513351E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332997E+00 0.354252E-02 + local pseudopotentials : 0.587940E-03 0.625468E-05 + non-local pseudopotentials : 0.393488E+01 0.418604E-01 + hartree potentials : 0.145972E-01 0.155289E-03 + ion-ion interaction : 0.148415E+01 0.157888E-01 + structure factors : 0.123590E+00 0.131479E-02 + phase factors : 0.648499E-04 0.689892E-06 + masking and packing : 0.419998E+00 0.446807E-02 + queue fft : 0.429680E+01 0.457106E-01 + queue fft (serial) : 0.233978E+01 0.248913E-01 + queue fft (message passing): 0.159856E+01 0.170060E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:36 2011 <<< +warning: line search wanted E= -208.892522 found E= -208.869967 Flipped sign to alpha=-0.11 + + -------- + Step 96 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06261831 5.30209638 3.27084065 + 2 Si 14.0000 4.13438685 5.50799345 7.56058370 + 3 Si 14.0000 1.06155997 9.78860333 4.39400756 + 4 Si 14.0000 4.13544519 1.02148649 6.43741678 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.85331055 7.72997077 8.99603693 + 7 Mg 12.0000 4.34369461 3.08011906 1.83538742 + 8 O 8.0000 0.94202315 8.22778018 1.87379557 + 9 O 8.0000 4.25498202 2.58230964 8.95762877 + 10 O 8.0000 3.59277242 6.72697086 4.34242764 + 11 O 8.0000 1.60423274 4.08311896 6.48899670 + 12 O 8.0000 1.61013896 4.45278842 0.41073163 + 13 O 8.0000 3.58686620 6.35730141 10.42069271 + 14 O 8.0000 1.69980308 1.37614358 2.74385482 + 15 O 8.0000 3.49720208 9.43394625 8.08756953 + 16 O 8.0000 4.51928945 10.41654182 3.90043107 + 17 O 8.0000 0.67771572 0.39354801 6.93099327 + 18 O 8.0000 -0.05001283 7.33160521 5.89162402 + 19 O 8.0000 5.24701800 3.47848462 4.93980032 + 20 H 1.0000 4.70650233 7.60107848 3.12174688 + 21 H 1.0000 0.49050283 3.20901135 7.70967746 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.579 -0.153 0.829 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.967 > + a= 6.633 b= 10.968 c= 10.052 + alpha= 89.788 beta= 90.296 gamma= 91.687 + omega= 731.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988320343866 47.99999999999999 1.1679656134333527E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.579 -0.153 0.829 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.004 9.967 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.633 b= 10.968 c= 10.052 + alpha= 89.788 beta= 90.296 gamma= 91.687 + omega= 731.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62555347 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088919342E+03 -0.14027E-03 0.20843E-01 + 20 -0.2088921718E+03 -0.18706E-05 0.74147E-05 + 30 -0.2088921754E+03 -0.36719E-07 0.92550E-07 + 40 -0.2088921755E+03 -0.88353E-09 0.16618E-08 + 50 -0.2088921755E+03 -0.61667E-09 0.30908E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088921755E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2240651892E+02 ( 0.46680E+00/electron) + hartree energy : 0.4596410823E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5254424908E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007405507E+03 ( -0.95591E+01/ion) + + kinetic (planewave) : 0.1481194716E+03 ( 0.30858E+01/electron) + V_local (planewave) : -0.1454976200E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4193335538E+01 ( -0.87361E-01/electron) + V_Coul (planewave) : 0.9192821645E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6795021357E+02 ( -0.14156E+01/electron) + Virial Coefficient : -0.8487267158E+00 + + orbital energies: + 0.6183247E+00 ( 16.826eV) + 0.6050446E+00 ( 16.464eV) + 0.5805738E+00 ( 15.798eV) + 0.5766528E+00 ( 15.692eV) + 0.5531227E+00 ( 15.051eV) + 0.5319782E+00 ( 14.476eV) + 0.5214551E+00 ( 14.190eV) + 0.5156066E+00 ( 14.030eV) + 0.4987324E+00 ( 13.571eV) + 0.4883380E+00 ( 13.288eV) + 0.4718475E+00 ( 12.840eV) + 0.4653038E+00 ( 12.662eV) + 0.4555103E+00 ( 12.395eV) + 0.4244519E+00 ( 11.550eV) + 0.4241804E+00 ( 11.543eV) + 0.4129461E+00 ( 11.237eV) + 0.4092182E+00 ( 11.135eV) + 0.3927647E+00 ( 10.688eV) + 0.3830028E+00 ( 10.422eV) + 0.3635022E+00 ( 9.891eV) + 0.3447134E+00 ( 9.380eV) + 0.3298427E+00 ( 8.976eV) + 0.3197291E+00 ( 8.700eV) + 0.3065556E+00 ( 8.342eV) + 0.3057530E+00 ( 8.320eV) + 0.2954029E+00 ( 8.038eV) + 0.2836948E+00 ( 7.720eV) + 0.2711724E+00 ( 7.379eV) + 0.2528458E+00 ( 6.880eV) + 0.2182841E+00 ( 5.940eV) + 0.2009575E+00 ( 5.468eV) + 0.1937078E+00 ( 5.271eV) + 0.1900885E+00 ( 5.173eV) + 0.1666284E+00 ( 4.534eV) + 0.1631089E+00 ( 4.438eV) + 0.1160224E+00 ( 3.157eV) + -0.5753823E-01 ( -1.566eV) + -0.8331853E-01 ( -2.267eV) + -0.1213854E+00 ( -3.303eV) + -0.1502017E+00 ( -4.087eV) + -0.1666116E+00 ( -4.534eV) + -0.1742147E+00 ( -4.741eV) + -0.1854450E+00 ( -5.046eV) + -0.2360494E+00 ( -6.423eV) + -0.2564939E+00 ( -6.980eV) + -0.2913850E+00 ( -7.929eV) + -0.3163702E+00 ( -8.609eV) + -0.4087910E+00 ( -11.124eV) + + Total PSPW energy : -0.2088921755E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00476 -0.00954 0.00337 ) + 2 Si ( -0.00476 0.00954 -0.00337 ) + 3 Si ( 0.01332 -0.01894 0.00146 ) + 4 Si ( -0.01332 0.01894 -0.00146 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01290 -0.01824 -0.00262 ) + 7 Mg ( 0.01290 0.01824 0.00262 ) + 8 O ( 0.01184 0.00070 -0.00791 ) + 9 O ( -0.01184 -0.00070 0.00791 ) + 10 O ( 0.00095 -0.00054 0.00600 ) + 11 O ( -0.00095 0.00054 -0.00600 ) + 12 O ( -0.00279 -0.00481 0.01279 ) + 13 O ( 0.00279 0.00481 -0.01279 ) + 14 O ( -0.00838 0.00772 -0.01401 ) + 15 O ( 0.00838 -0.00772 0.01401 ) + 16 O ( -0.01731 -0.00300 0.01944 ) + 17 O ( 0.01731 0.00300 -0.01944 ) + 18 O ( 0.02836 -0.02362 -0.03782 ) + 19 O ( -0.02836 0.02362 0.03782 ) + 20 H ( -0.00556 -0.01062 -0.01005 ) + 21 H ( 0.00556 0.01062 0.01005 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.106339E+00 + |F|/nion = 0.506377E-02 + max|Fatom|= 0.528403E-01 ( 2.717eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04758 0.05210 -0.02410 ) + ( 0.08006 0.01896 -0.02974 ) + ( -0.01068 -0.02102 0.09950 ) + =================================================== + |S| = 0.15385E+00 + pressure = 0.553E-01 au + = 0.163E+02 Mbar + = 0.163E+04 GPa + = 0.161E+08 atm + + + dE/da = 0.04401 + dE/db = 0.01853 + dE/dc = 0.10180 + dE/dalpha = 0.30109 + dE/dbeta = 0.11195 + dE/dgamma = -0.53788 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307293E+01 + main loop : 0.197281E+02 + epilogue : 0.373509E-01 + total : 0.228383E+02 + cputime/step: 0.214435E+00 ( 92 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.139880E+00 0.152043E-02 + dot products : 0.339995E+01 0.369560E-01 + geodesic : 0.269621E+01 0.293067E-01 + ffm_dgemm : 0.510271E+00 0.554642E-02 + fmf_dgemm : 0.205822E+01 0.223719E-01 + m_diagonalize : 0.492816E-01 0.535670E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.326237E+00 0.354605E-02 + local pseudopotentials : 0.459599E-02 0.499565E-04 + non-local pseudopotentials : 0.438763E+01 0.476917E-01 + hartree potentials : 0.146117E-01 0.158823E-03 + ion-ion interaction : 0.243424E+01 0.264592E-01 + structure factors : 0.141279E+00 0.153565E-02 + phase factors : 0.572205E-04 0.621962E-06 + masking and packing : 0.434117E+00 0.471867E-02 + queue fft : 0.425977E+01 0.463018E-01 + queue fft (serial) : 0.229494E+01 0.249450E-01 + queue fft (message passing): 0.159719E+01 0.173608E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 96 -208.89217549 -4.3D-03 0.41388 0.12207 0.00234 0.00716 7903.6 + + + Forcing step in negative mode 1 eval=-1.6D+03 grad=-4.4D-01 step= 9.0D-03 + Forcing step in negative mode 2 eval=-2.0D+01 grad= 9.7D-02 step=-9.0D-03 + Restricting large step in mode 3 eval= 3.0D-01 step=-1.2D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.27 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962399547361 48.00000000000000 3.7600452638741899E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.171 0.830 > + a2=< -0.077 10.965 0.038 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.619 b= 10.965 c= 10.049 + alpha= 89.758 beta= 90.254 gamma= 91.858 + omega= 728.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62449669 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088777030E+03 -0.75379E-03 0.11845E+00 + 20 -0.2088789742E+03 -0.96803E-05 0.39299E-04 + 30 -0.2088789920E+03 -0.16016E-06 0.42103E-06 + 40 -0.2088789923E+03 -0.38070E-08 0.70800E-08 + 50 -0.2088789923E+03 -0.87334E-09 0.96795E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088789923E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2246445499E+02 ( 0.46801E+00/electron) + hartree energy : 0.4591598253E+02 ( 0.95658E+00/electron) + exc-corr energy : -0.5257407545E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2008416052E+03 ( -0.95639E+01/ion) + + kinetic (planewave) : 0.1482164149E+03 ( 0.30878E+01/electron) + V_local (planewave) : -0.1454138931E+03 ( -0.30295E+01/electron) + V_nl (planewave) : -0.4181815967E+01 ( -0.87121E-01/electron) + V_Coul (planewave) : 0.9183196506E+02 ( 0.19132E+01/electron) + V_xc. (planewave) : -0.6798821587E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8484347702E+00 + + orbital energies: + 0.6134245E+00 ( 16.692eV) + 0.5971967E+00 ( 16.251eV) + 0.5796217E+00 ( 15.772eV) + 0.5728453E+00 ( 15.588eV) + 0.5546388E+00 ( 15.093eV) + 0.5343967E+00 ( 14.542eV) + 0.5189834E+00 ( 14.122eV) + 0.5171981E+00 ( 14.074eV) + 0.4912079E+00 ( 13.367eV) + 0.4871184E+00 ( 13.255eV) + 0.4662128E+00 ( 12.686eV) + 0.4617748E+00 ( 12.566eV) + 0.4559834E+00 ( 12.408eV) + 0.4299671E+00 ( 11.700eV) + 0.4299345E+00 ( 11.699eV) + 0.4139264E+00 ( 11.264eV) + 0.4114499E+00 ( 11.196eV) + 0.3967334E+00 ( 10.796eV) + 0.3851441E+00 ( 10.480eV) + 0.3572788E+00 ( 9.722eV) + 0.3505979E+00 ( 9.540eV) + 0.3344379E+00 ( 9.101eV) + 0.3264710E+00 ( 8.884eV) + 0.3141156E+00 ( 8.548eV) + 0.2993432E+00 ( 8.146eV) + 0.2948720E+00 ( 8.024eV) + 0.2859444E+00 ( 7.781eV) + 0.2763409E+00 ( 7.520eV) + 0.2525672E+00 ( 6.873eV) + 0.2273419E+00 ( 6.186eV) + 0.2004351E+00 ( 5.454eV) + 0.1998569E+00 ( 5.438eV) + 0.1895804E+00 ( 5.159eV) + 0.1645273E+00 ( 4.477eV) + 0.1617719E+00 ( 4.402eV) + 0.1268597E+00 ( 3.452eV) + -0.6837070E-01 ( -1.860eV) + -0.8004691E-01 ( -2.178eV) + -0.1259796E+00 ( -3.428eV) + -0.1523628E+00 ( -4.146eV) + -0.1565502E+00 ( -4.260eV) + -0.1784436E+00 ( -4.856eV) + -0.1865114E+00 ( -5.075eV) + -0.2435097E+00 ( -6.626eV) + -0.2516869E+00 ( -6.849eV) + -0.2840882E+00 ( -7.730eV) + -0.3107505E+00 ( -8.456eV) + -0.4095722E+00 ( -11.145eV) + + Total PSPW energy : -0.2088789923E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307628E+01 + main loop : 0.163376E+02 + epilogue : 0.369051E-01 + total : 0.194508E+02 + cputime/step: 0.161759E+00 ( 101 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.123702E+00 0.122477E-02 + dot products : 0.339135E+01 0.335777E-01 + geodesic : 0.317387E+01 0.314245E-01 + ffm_dgemm : 0.542799E+00 0.537425E-02 + fmf_dgemm : 0.227921E+01 0.225665E-01 + m_diagonalize : 0.518904E-01 0.513766E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.358146E+00 0.354600E-02 + local pseudopotentials : 0.586987E-03 0.581175E-05 + non-local pseudopotentials : 0.425257E+01 0.421047E-01 + hartree potentials : 0.157754E-01 0.156192E-03 + ion-ion interaction : 0.148216E+01 0.146748E-01 + structure factors : 0.126768E+00 0.125513E-02 + phase factors : 0.669956E-04 0.663323E-06 + masking and packing : 0.447509E+00 0.443078E-02 + queue fft : 0.464286E+01 0.459689E-01 + queue fft (serial) : 0.251383E+01 0.248894E-01 + queue fft (message passing): 0.173623E+01 0.171903E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:18 2011 <<< + Line search: + step= 0.27 grad=-1.2D-01 hess= 6.4D-01 energy= -208.878992 mode=bracket + new step= 0.09 predicted energy= -208.897738 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.160 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.281 gamma= 91.747 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088923556E+03 -0.33780E-03 0.49915E-01 + 20 -0.2088929263E+03 -0.43463E-05 0.17740E-04 + 30 -0.2088929344E+03 -0.74429E-07 0.20589E-06 + 40 -0.2088929345E+03 -0.18401E-08 0.32052E-08 + 50 -0.2088929345E+03 -0.94745E-09 0.19937E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088929345E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2242180556E+02 ( 0.46712E+00/electron) + hartree energy : 0.4594040423E+02 ( 0.95709E+00/electron) + exc-corr energy : -0.5255639386E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007836881E+03 ( -0.95611E+01/ion) + + kinetic (planewave) : 0.1481650862E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454598792E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4198463813E+01 ( -0.87468E-01/electron) + V_Coul (planewave) : 0.9188080847E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6796574612E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486701143E+00 + + orbital energies: + 0.6159594E+00 ( 16.761eV) + 0.6030849E+00 ( 16.411eV) + 0.5804540E+00 ( 15.795eV) + 0.5754673E+00 ( 15.659eV) + 0.5533236E+00 ( 15.057eV) + 0.5325268E+00 ( 14.491eV) + 0.5206163E+00 ( 14.167eV) + 0.5158058E+00 ( 14.036eV) + 0.4951744E+00 ( 13.474eV) + 0.4874005E+00 ( 13.263eV) + 0.4692737E+00 ( 12.770eV) + 0.4646224E+00 ( 12.643eV) + 0.4557486E+00 ( 12.402eV) + 0.4262204E+00 ( 11.598eV) + 0.4259804E+00 ( 11.592eV) + 0.4129649E+00 ( 11.237eV) + 0.4114092E+00 ( 11.195eV) + 0.3943231E+00 ( 10.730eV) + 0.3840516E+00 ( 10.451eV) + 0.3617235E+00 ( 9.843eV) + 0.3463358E+00 ( 9.424eV) + 0.3299353E+00 ( 8.978eV) + 0.3228680E+00 ( 8.786eV) + 0.3094299E+00 ( 8.420eV) + 0.3038302E+00 ( 8.268eV) + 0.2916941E+00 ( 7.937eV) + 0.2876062E+00 ( 7.826eV) + 0.2721553E+00 ( 7.406eV) + 0.2526090E+00 ( 6.874eV) + 0.2215234E+00 ( 6.028eV) + 0.1978817E+00 ( 5.385eV) + 0.1959254E+00 ( 5.331eV) + 0.1936991E+00 ( 5.271eV) + 0.1653302E+00 ( 4.499eV) + 0.1627870E+00 ( 4.430eV) + 0.1189483E+00 ( 3.237eV) + -0.6132293E-01 ( -1.669eV) + -0.8183276E-01 ( -2.227eV) + -0.1221526E+00 ( -3.324eV) + -0.1513583E+00 ( -4.119eV) + -0.1632467E+00 ( -4.442eV) + -0.1762465E+00 ( -4.796eV) + -0.1866559E+00 ( -5.079eV) + -0.2375902E+00 ( -6.465eV) + -0.2545840E+00 ( -6.928eV) + -0.2889613E+00 ( -7.863eV) + -0.3146151E+00 ( -8.561eV) + -0.4092204E+00 ( -11.136eV) + + Total PSPW energy : -0.2088929345E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306080E+01 + main loop : 0.158043E+02 + epilogue : 0.369959E-01 + total : 0.189021E+02 + cputime/step: 0.164628E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.117825E+00 0.122734E-02 + dot products : 0.331909E+01 0.345738E-01 + geodesic : 0.299021E+01 0.311480E-01 + ffm_dgemm : 0.517559E+00 0.539124E-02 + fmf_dgemm : 0.218589E+01 0.227697E-01 + m_diagonalize : 0.493991E-01 0.514574E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340173E+00 0.354347E-02 + local pseudopotentials : 0.571012E-03 0.594805E-05 + non-local pseudopotentials : 0.420063E+01 0.437566E-01 + hartree potentials : 0.153079E-01 0.159457E-03 + ion-ion interaction : 0.148221E+01 0.154397E-01 + structure factors : 0.126843E+00 0.132128E-02 + phase factors : 0.598431E-04 0.623365E-06 + masking and packing : 0.433506E+00 0.451569E-02 + queue fft : 0.448736E+01 0.467433E-01 + queue fft (serial) : 0.240592E+01 0.250617E-01 + queue fft (message passing): 0.169688E+01 0.176759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:37 2011 <<< + + -------- + Step 97 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06377332 5.29555669 3.28023463 + 2 Si 14.0000 4.12806093 5.50820509 7.55113147 + 3 Si 14.0000 1.07001936 9.77820388 4.39294267 + 4 Si 14.0000 4.12181489 1.02555789 6.43842342 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83639328 7.70204566 8.98590915 + 7 Mg 12.0000 4.35544097 3.10171611 1.84545695 + 8 O 8.0000 0.96200559 8.22393555 1.87147815 + 9 O 8.0000 4.22982867 2.57982622 8.95988795 + 10 O 8.0000 3.58433017 6.72169597 4.33740444 + 11 O 8.0000 1.60750409 4.08206580 6.49396166 + 12 O 8.0000 1.60620853 4.45369110 0.42175393 + 13 O 8.0000 3.58562573 6.35007068 10.40961217 + 14 O 8.0000 1.71162025 1.37622170 2.72565939 + 15 O 8.0000 3.48021401 9.42754007 8.10570671 + 16 O 8.0000 4.52567204 10.40176643 3.91821727 + 17 O 8.0000 0.66616221 0.40199534 6.91314883 + 18 O 8.0000 -0.04530574 7.33044280 5.87726622 + 19 O 8.0000 5.23714000 3.47331897 4.95409988 + 20 H 1.0000 4.64315226 7.49166939 3.00803150 + 21 H 1.0000 0.54868199 3.31209238 7.82333460 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.160 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.281 gamma= 91.747 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:37 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.160 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.281 gamma= 91.747 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088929345E+03 -0.38669E-09 0.38196E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088929345E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2242180484E+02 ( 0.46712E+00/electron) + hartree energy : 0.4594040346E+02 ( 0.95709E+00/electron) + exc-corr energy : -0.5255639369E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007836881E+03 ( -0.95611E+01/ion) + + kinetic (planewave) : 0.1481650857E+03 ( 0.30868E+01/electron) + V_local (planewave) : -0.1454598782E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4198463708E+01 ( -0.87468E-01/electron) + V_Coul (planewave) : 0.9188080692E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6796574589E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486701186E+00 + + orbital energies: + 0.6159594E+00 ( 16.761eV) + 0.6030849E+00 ( 16.411eV) + 0.5804540E+00 ( 15.795eV) + 0.5754673E+00 ( 15.659eV) + 0.5533235E+00 ( 15.057eV) + 0.5325268E+00 ( 14.491eV) + 0.5206163E+00 ( 14.167eV) + 0.5158058E+00 ( 14.036eV) + 0.4951743E+00 ( 13.474eV) + 0.4874005E+00 ( 13.263eV) + 0.4692737E+00 ( 12.770eV) + 0.4646224E+00 ( 12.643eV) + 0.4557486E+00 ( 12.402eV) + 0.4262204E+00 ( 11.598eV) + 0.4259804E+00 ( 11.592eV) + 0.4129649E+00 ( 11.237eV) + 0.4114092E+00 ( 11.195eV) + 0.3943231E+00 ( 10.730eV) + 0.3840516E+00 ( 10.451eV) + 0.3617235E+00 ( 9.843eV) + 0.3463358E+00 ( 9.424eV) + 0.3299352E+00 ( 8.978eV) + 0.3228680E+00 ( 8.786eV) + 0.3094299E+00 ( 8.420eV) + 0.3038302E+00 ( 8.268eV) + 0.2916941E+00 ( 7.937eV) + 0.2876062E+00 ( 7.826eV) + 0.2721553E+00 ( 7.406eV) + 0.2526090E+00 ( 6.874eV) + 0.2215234E+00 ( 6.028eV) + 0.1978817E+00 ( 5.385eV) + 0.1959254E+00 ( 5.331eV) + 0.1936991E+00 ( 5.271eV) + 0.1653302E+00 ( 4.499eV) + 0.1627870E+00 ( 4.430eV) + 0.1189483E+00 ( 3.237eV) + -0.6132293E-01 ( -1.669eV) + -0.8183277E-01 ( -2.227eV) + -0.1221527E+00 ( -3.324eV) + -0.1513583E+00 ( -4.119eV) + -0.1632467E+00 ( -4.442eV) + -0.1762465E+00 ( -4.796eV) + -0.1866559E+00 ( -5.079eV) + -0.2375902E+00 ( -6.465eV) + -0.2545840E+00 ( -6.928eV) + -0.2889613E+00 ( -7.863eV) + -0.3146151E+00 ( -8.561eV) + -0.4092204E+00 ( -11.136eV) + + Total PSPW energy : -0.2088929345E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00077 -0.00985 0.00650 ) + 2 Si ( -0.00077 0.00985 -0.00650 ) + 3 Si ( 0.01005 -0.01024 -0.00382 ) + 4 Si ( -0.01005 0.01024 0.00382 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01242 -0.01129 -0.00224 ) + 7 Mg ( 0.01242 0.01129 0.00224 ) + 8 O ( 0.01108 -0.00291 0.00002 ) + 9 O ( -0.01108 0.00291 -0.00002 ) + 10 O ( 0.01010 -0.00001 0.01081 ) + 11 O ( -0.01010 0.00001 -0.01081 ) + 12 O ( 0.00032 -0.00766 0.00595 ) + 13 O ( -0.00032 0.00766 -0.00595 ) + 14 O ( -0.00464 0.00271 0.00709 ) + 15 O ( 0.00464 -0.00271 -0.00709 ) + 16 O ( -0.01082 0.00024 0.02394 ) + 17 O ( 0.01082 -0.00024 -0.02394 ) + 18 O ( 0.02265 -0.02242 -0.03196 ) + 19 O ( -0.02265 0.02242 0.03196 ) + 20 H ( -0.00499 -0.00776 -0.01433 ) + 21 H ( 0.00499 0.00776 0.01433 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.915271E-01 + |F|/nion = 0.435844E-02 + max|Fatom|= 0.451336E-01 ( 2.321eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04884 0.04964 -0.02514 ) + ( 0.07616 0.02023 -0.02873 ) + ( -0.01300 -0.02044 0.09516 ) + =================================================== + |S| = 0.14885E+00 + pressure = 0.547E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04498 + dE/db = 0.01982 + dE/dc = 0.09763 + dE/dalpha = 0.29149 + dE/dbeta = 0.12812 + dE/dgamma = -0.51205 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224077E+00 + main loop : 0.555053E+01 + epilogue : 0.372391E-01 + total : 0.581185E+01 + cputime/step: 0.138763E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331256E-01 0.828141E-02 + dot products : 0.337127E+00 0.842819E-01 + geodesic : 0.455029E-01 0.113757E-01 + ffm_dgemm : 0.136220E-01 0.340551E-02 + fmf_dgemm : 0.414186E-01 0.103546E-01 + m_diagonalize : 0.241208E-02 0.603020E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142057E-01 0.355142E-02 + local pseudopotentials : 0.444674E-02 0.111169E-02 + non-local pseudopotentials : 0.552171E+00 0.138043E+00 + hartree potentials : 0.632763E-03 0.158191E-03 + ion-ion interaction : 0.124486E+01 0.311216E+00 + structure factors : 0.320308E-01 0.800771E-02 + phase factors : 0.569820E-04 0.142455E-04 + masking and packing : 0.446770E-01 0.111693E-01 + queue fft : 0.180459E+00 0.451148E-01 + queue fft (serial) : 0.996814E-01 0.249203E-01 + queue fft (message passing): 0.658967E-01 0.164742E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:43 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 97 -208.89293454 -7.6D-04 0.34800 0.10551 0.00338 0.01115 7947.8 + + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 9.4D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.29 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971516625169 48.00000000000000 2.8483374831012043E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.548 -0.178 0.838 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.944 0.006 0.124 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.604 b= 10.963 c= 10.048 + alpha= 89.751 beta= 90.161 gamma= 91.921 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62323431 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088792169E+03 -0.65319E-03 0.10308E+00 + 20 -0.2088803263E+03 -0.86099E-05 0.34672E-04 + 30 -0.2088803421E+03 -0.13486E-06 0.36849E-06 + 40 -0.2088803424E+03 -0.30962E-08 0.58777E-08 + 50 -0.2088803424E+03 -0.93165E-09 0.55770E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088803424E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2258869083E+02 ( 0.47060E+00/electron) + hartree energy : 0.4597963705E+02 ( 0.95791E+00/electron) + exc-corr energy : -0.5260088592E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009115825E+03 ( -0.95672E+01/ion) + + kinetic (planewave) : 0.1483522454E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1454981004E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4201655895E+01 ( -0.87534E-01/electron) + V_Coul (planewave) : 0.9195927409E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6802307228E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8477361042E+00 + + orbital energies: + 0.6150359E+00 ( 16.736eV) + 0.5938526E+00 ( 16.160eV) + 0.5792290E+00 ( 15.762eV) + 0.5721709E+00 ( 15.570eV) + 0.5573729E+00 ( 15.167eV) + 0.5357708E+00 ( 14.579eV) + 0.5195539E+00 ( 14.138eV) + 0.5190029E+00 ( 14.123eV) + 0.4919826E+00 ( 13.388eV) + 0.4886671E+00 ( 13.297eV) + 0.4698274E+00 ( 12.785eV) + 0.4585328E+00 ( 12.477eV) + 0.4575661E+00 ( 12.451eV) + 0.4342620E+00 ( 11.817eV) + 0.4327822E+00 ( 11.777eV) + 0.4142865E+00 ( 11.273eV) + 0.4117572E+00 ( 11.205eV) + 0.3987822E+00 ( 10.852eV) + 0.3860629E+00 ( 10.505eV) + 0.3559548E+00 ( 9.686eV) + 0.3551748E+00 ( 9.665eV) + 0.3384989E+00 ( 9.211eV) + 0.3280215E+00 ( 8.926eV) + 0.3165313E+00 ( 8.613eV) + 0.2979653E+00 ( 8.108eV) + 0.2971305E+00 ( 8.085eV) + 0.2840054E+00 ( 7.728eV) + 0.2800797E+00 ( 7.621eV) + 0.2539126E+00 ( 6.909eV) + 0.2304570E+00 ( 6.271eV) + 0.2029935E+00 ( 5.524eV) + 0.2023859E+00 ( 5.507eV) + 0.1874647E+00 ( 5.101eV) + 0.1688712E+00 ( 4.595eV) + 0.1600461E+00 ( 4.355eV) + 0.1329750E+00 ( 3.618eV) + -0.7119069E-01 ( -1.937eV) + -0.7888731E-01 ( -2.147eV) + -0.1276002E+00 ( -3.472eV) + -0.1503074E+00 ( -4.090eV) + -0.1518207E+00 ( -4.131eV) + -0.1769954E+00 ( -4.816eV) + -0.1840347E+00 ( -5.008eV) + -0.2473274E+00 ( -6.730eV) + -0.2496806E+00 ( -6.794eV) + -0.2817535E+00 ( -7.667eV) + -0.3068045E+00 ( -8.349eV) + -0.4082180E+00 ( -11.108eV) + + Total PSPW energy : -0.2088803424E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307939E+01 + main loop : 0.159496E+02 + epilogue : 0.374830E-01 + total : 0.190665E+02 + cputime/step: 0.162751E+00 ( 98 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.119839E+00 0.122285E-02 + dot products : 0.325113E+01 0.331748E-01 + geodesic : 0.316801E+01 0.323266E-01 + ffm_dgemm : 0.527038E+00 0.537794E-02 + fmf_dgemm : 0.229585E+01 0.234271E-01 + m_diagonalize : 0.504510E-01 0.514807E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345993E+00 0.353054E-02 + local pseudopotentials : 0.575066E-03 0.586802E-05 + non-local pseudopotentials : 0.412098E+01 0.420508E-01 + hartree potentials : 0.152075E-01 0.155179E-03 + ion-ion interaction : 0.147822E+01 0.150839E-01 + structure factors : 0.123184E+00 0.125698E-02 + phase factors : 0.689030E-04 0.703092E-06 + masking and packing : 0.438565E+00 0.447516E-02 + queue fft : 0.449832E+01 0.459012E-01 + queue fft (serial) : 0.243539E+01 0.248509E-01 + queue fft (message passing): 0.167783E+01 0.171207E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:02 2011 <<< + Line search: + step= 0.29 grad=-9.6D-02 hess= 4.9D-01 energy= -208.880342 mode=bracket + new step= 0.10 predicted energy= -208.897688 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.166 0.832 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.966 c= 10.050 + alpha= 89.768 beta= 90.240 gamma= 91.807 + omega= 729.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62451328 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088741665E+03 -0.28255E-03 0.44575E-01 + 20 -0.2088746509E+03 -0.37265E-05 0.14479E-04 + 30 -0.2088746577E+03 -0.60193E-07 0.16872E-06 + 40 -0.2088746578E+03 -0.14178E-08 0.26286E-08 + 50 -0.2088746578E+03 -0.74911E-09 0.16579E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088746578E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2247865142E+02 ( 0.46831E+00/electron) + hartree energy : 0.4592887540E+02 ( 0.95685E+00/electron) + exc-corr energy : -0.5256850483E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2008371633E+03 ( -0.95637E+01/ion) + + kinetic (planewave) : 0.1481857198E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454062146E+03 ( -0.30293E+01/electron) + V_nl (planewave) : -0.4177370252E+01 ( -0.87029E-01/electron) + V_Coul (planewave) : 0.9185775079E+02 ( 0.19137E+01/electron) + V_xc. (planewave) : -0.6798123433E+02 ( -0.14163E+01/electron) + Virial Coefficient : -0.8483075734E+00 + + orbital energies: + 0.6148241E+00 ( 16.730eV) + 0.6010963E+00 ( 16.357eV) + 0.5804755E+00 ( 15.796eV) + 0.5746736E+00 ( 15.638eV) + 0.5544133E+00 ( 15.086eV) + 0.5341005E+00 ( 14.534eV) + 0.5201770E+00 ( 14.155eV) + 0.5168077E+00 ( 14.063eV) + 0.4931034E+00 ( 13.418eV) + 0.4872927E+00 ( 13.260eV) + 0.4663073E+00 ( 12.689eV) + 0.4656577E+00 ( 12.671eV) + 0.4561317E+00 ( 12.412eV) + 0.4283414E+00 ( 11.656eV) + 0.4279350E+00 ( 11.645eV) + 0.4135087E+00 ( 11.252eV) + 0.4126024E+00 ( 11.228eV) + 0.3960626E+00 ( 10.777eV) + 0.3851830E+00 ( 10.481eV) + 0.3597540E+00 ( 9.789eV) + 0.3487100E+00 ( 9.489eV) + 0.3319738E+00 ( 9.034eV) + 0.3261201E+00 ( 8.874eV) + 0.3126256E+00 ( 8.507eV) + 0.3020321E+00 ( 8.219eV) + 0.2915585E+00 ( 7.934eV) + 0.2889954E+00 ( 7.864eV) + 0.2745874E+00 ( 7.472eV) + 0.2527390E+00 ( 6.877eV) + 0.2247252E+00 ( 6.115eV) + 0.1994782E+00 ( 5.428eV) + 0.1969294E+00 ( 5.359eV) + 0.1933762E+00 ( 5.262eV) + 0.1643280E+00 ( 4.472eV) + 0.1641043E+00 ( 4.466eV) + 0.1235370E+00 ( 3.362eV) + -0.6487050E-01 ( -1.765eV) + -0.8063371E-01 ( -2.194eV) + -0.1232943E+00 ( -3.355eV) + -0.1516960E+00 ( -4.128eV) + -0.1595081E+00 ( -4.340eV) + -0.1771261E+00 ( -4.820eV) + -0.1866564E+00 ( -5.079eV) + -0.2399803E+00 ( -6.530eV) + -0.2529206E+00 ( -6.882eV) + -0.2866188E+00 ( -7.799eV) + -0.3124021E+00 ( -8.501eV) + -0.4092355E+00 ( -11.136eV) + + Total PSPW energy : -0.2088746578E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304570E+01 + main loop : 0.154591E+02 + epilogue : 0.374398E-01 + total : 0.185422E+02 + cputime/step: 0.162727E+00 ( 95 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.116715E+00 0.122858E-02 + dot products : 0.315216E+01 0.331806E-01 + geodesic : 0.288954E+01 0.304162E-01 + ffm_dgemm : 0.520369E+00 0.547757E-02 + fmf_dgemm : 0.216521E+01 0.227916E-01 + m_diagonalize : 0.497489E-01 0.523673E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336105E+00 0.353795E-02 + local pseudopotentials : 0.581980E-03 0.612610E-05 + non-local pseudopotentials : 0.405300E+01 0.426632E-01 + hartree potentials : 0.155823E-01 0.164024E-03 + ion-ion interaction : 0.147797E+01 0.155576E-01 + structure factors : 0.123891E+00 0.130411E-02 + phase factors : 0.610352E-04 0.642475E-06 + masking and packing : 0.419621E+00 0.441706E-02 + queue fft : 0.438329E+01 0.461399E-01 + queue fft (serial) : 0.235451E+01 0.247843E-01 + queue fft (message passing): 0.165228E+01 0.173925E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.161 0.830 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.271 gamma= 91.762 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501397 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088937094E+03 -0.52953E-04 0.70065E-02 + 20 -0.2088937993E+03 -0.69601E-06 0.28520E-05 + 30 -0.2088938006E+03 -0.11514E-07 0.32814E-07 + 40 -0.2088938007E+03 -0.90694E-09 0.39261E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088938007E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2243434255E+02 ( 0.46738E+00/electron) + hartree energy : 0.4594117816E+02 ( 0.95711E+00/electron) + exc-corr energy : -0.5256055533E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007975286E+03 ( -0.95618E+01/ion) + + kinetic (planewave) : 0.1481834082E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454598854E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4200417687E+01 ( -0.87509E-01/electron) + V_Coul (planewave) : 0.9188235631E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6797111890E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486042208E+00 + + orbital energies: + 0.6156112E+00 ( 16.752eV) + 0.6025205E+00 ( 16.396eV) + 0.5804182E+00 ( 15.794eV) + 0.5752396E+00 ( 15.653eV) + 0.5535290E+00 ( 15.062eV) + 0.5327350E+00 ( 14.497eV) + 0.5204178E+00 ( 14.161eV) + 0.5159917E+00 ( 14.041eV) + 0.4945738E+00 ( 13.458eV) + 0.4873625E+00 ( 13.262eV) + 0.4686925E+00 ( 12.754eV) + 0.4647437E+00 ( 12.646eV) + 0.4558155E+00 ( 12.403eV) + 0.4266337E+00 ( 11.609eV) + 0.4265311E+00 ( 11.607eV) + 0.4129080E+00 ( 11.236eV) + 0.4119740E+00 ( 11.210eV) + 0.3947433E+00 ( 10.742eV) + 0.3844230E+00 ( 10.461eV) + 0.3612763E+00 ( 9.831eV) + 0.3468266E+00 ( 9.438eV) + 0.3301525E+00 ( 8.984eV) + 0.3237376E+00 ( 8.809eV) + 0.3102022E+00 ( 8.441eV) + 0.3034890E+00 ( 8.258eV) + 0.2909289E+00 ( 7.917eV) + 0.2886035E+00 ( 7.853eV) + 0.2726214E+00 ( 7.418eV) + 0.2526803E+00 ( 6.876eV) + 0.2223010E+00 ( 6.049eV) + 0.1979827E+00 ( 5.387eV) + 0.1956805E+00 ( 5.325eV) + 0.1944948E+00 ( 5.293eV) + 0.1651084E+00 ( 4.493eV) + 0.1629511E+00 ( 4.434eV) + 0.1199612E+00 ( 3.264eV) + -0.6215257E-01 ( -1.691eV) + -0.8147628E-01 ( -2.217eV) + -0.1223294E+00 ( -3.329eV) + -0.1514264E+00 ( -4.121eV) + -0.1622759E+00 ( -4.416eV) + -0.1764833E+00 ( -4.802eV) + -0.1867170E+00 ( -5.081eV) + -0.2380378E+00 ( -6.477eV) + -0.2541285E+00 ( -6.915eV) + -0.2883789E+00 ( -7.847eV) + -0.3140603E+00 ( -8.546eV) + -0.4092244E+00 ( -11.136eV) + + Total PSPW energy : -0.2088938007E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306327E+01 + main loop : 0.129618E+02 + epilogue : 0.377960E-01 + total : 0.160629E+02 + cputime/step: 0.154307E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102806E+00 0.122388E-02 + dot products : 0.258047E+01 0.307198E-01 + geodesic : 0.243312E+01 0.289657E-01 + ffm_dgemm : 0.449235E+00 0.534804E-02 + fmf_dgemm : 0.182512E+01 0.217277E-01 + m_diagonalize : 0.433021E-01 0.515501E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.297925E+00 0.354673E-02 + local pseudopotentials : 0.589848E-03 0.702199E-05 + non-local pseudopotentials : 0.327166E+01 0.389483E-01 + hartree potentials : 0.129850E-01 0.154583E-03 + ion-ion interaction : 0.118790E+01 0.141416E-01 + structure factors : 0.100375E+00 0.119494E-02 + phase factors : 0.629425E-04 0.749316E-06 + masking and packing : 0.376537E+00 0.448258E-02 + queue fft : 0.379983E+01 0.452361E-01 + queue fft (serial) : 0.209799E+01 0.249760E-01 + queue fft (message passing): 0.138350E+01 0.164703E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:37 2011 <<< +warning: line search wanted E= -208.897688 found E= -208.874658 Backtracked to alpha= 0.02 + + -------- + Step 98 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06352719 5.29392318 3.28286512 + 2 Si 14.0000 4.12615303 5.50821167 7.54915957 + 3 Si 14.0000 1.07168786 9.77623533 4.39250902 + 4 Si 14.0000 4.11799236 1.02589953 6.43951567 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83214546 7.69562716 8.98371404 + 7 Mg 12.0000 4.35753476 3.10650770 1.84831065 + 8 O 8.0000 0.96627201 8.22267740 1.87126794 + 9 O 8.0000 4.22340821 2.57945745 8.96075675 + 10 O 8.0000 3.58182557 6.72052635 4.33694316 + 11 O 8.0000 1.60785465 4.08160850 6.49508152 + 12 O 8.0000 1.60494700 4.45392954 0.42432285 + 13 O 8.0000 3.58473322 6.34820532 10.40770184 + 14 O 8.0000 1.71428940 1.37596728 2.72223808 + 15 O 8.0000 3.47539082 9.42616758 8.10978661 + 16 O 8.0000 4.52657815 10.39828094 3.92315134 + 17 O 8.0000 0.66310207 0.40385391 6.90887335 + 18 O 8.0000 -0.04431172 7.33031426 5.87432986 + 19 O 8.0000 5.23399194 3.47182059 4.95769483 + 20 H 1.0000 4.62744129 7.46547248 2.98080236 + 21 H 1.0000 0.56223893 3.33666237 7.85122233 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.572 -0.161 0.830 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.626 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.271 gamma= 91.762 + omega= 729.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:37 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.161 0.830 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.271 gamma= 91.762 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501397 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088938007E+03 -0.36586E-09 0.40745E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088938007E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2243434262E+02 ( 0.46738E+00/electron) + hartree energy : 0.4594117823E+02 ( 0.95711E+00/electron) + exc-corr energy : -0.5256055535E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007975286E+03 ( -0.95618E+01/ion) + + kinetic (planewave) : 0.1481834078E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454598853E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4200417431E+01 ( -0.87509E-01/electron) + V_Coul (planewave) : 0.9188235646E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6797111893E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486042200E+00 + + orbital energies: + 0.6156112E+00 ( 16.752eV) + 0.6025205E+00 ( 16.396eV) + 0.5804182E+00 ( 15.794eV) + 0.5752396E+00 ( 15.653eV) + 0.5535290E+00 ( 15.062eV) + 0.5327350E+00 ( 14.497eV) + 0.5204178E+00 ( 14.161eV) + 0.5159916E+00 ( 14.041eV) + 0.4945738E+00 ( 13.458eV) + 0.4873625E+00 ( 13.262eV) + 0.4686926E+00 ( 12.754eV) + 0.4647436E+00 ( 12.646eV) + 0.4558155E+00 ( 12.403eV) + 0.4266337E+00 ( 11.609eV) + 0.4265311E+00 ( 11.607eV) + 0.4129080E+00 ( 11.236eV) + 0.4119740E+00 ( 11.210eV) + 0.3947433E+00 ( 10.742eV) + 0.3844230E+00 ( 10.461eV) + 0.3612763E+00 ( 9.831eV) + 0.3468266E+00 ( 9.438eV) + 0.3301525E+00 ( 8.984eV) + 0.3237376E+00 ( 8.809eV) + 0.3102022E+00 ( 8.441eV) + 0.3034890E+00 ( 8.258eV) + 0.2909289E+00 ( 7.917eV) + 0.2886035E+00 ( 7.853eV) + 0.2726214E+00 ( 7.418eV) + 0.2526803E+00 ( 6.876eV) + 0.2223010E+00 ( 6.049eV) + 0.1979827E+00 ( 5.387eV) + 0.1956805E+00 ( 5.325eV) + 0.1944948E+00 ( 5.293eV) + 0.1651084E+00 ( 4.493eV) + 0.1629511E+00 ( 4.434eV) + 0.1199612E+00 ( 3.264eV) + -0.6215256E-01 ( -1.691eV) + -0.8147628E-01 ( -2.217eV) + -0.1223294E+00 ( -3.329eV) + -0.1514264E+00 ( -4.121eV) + -0.1622759E+00 ( -4.416eV) + -0.1764833E+00 ( -4.802eV) + -0.1867171E+00 ( -5.081eV) + -0.2380378E+00 ( -6.477eV) + -0.2541285E+00 ( -6.915eV) + -0.2883789E+00 ( -7.847eV) + -0.3140603E+00 ( -8.546eV) + -0.4092244E+00 ( -11.136eV) + + Total PSPW energy : -0.2088938007E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00035 -0.00975 0.00698 ) + 2 Si ( 0.00035 0.00975 -0.00698 ) + 3 Si ( 0.00955 -0.00883 -0.00469 ) + 4 Si ( -0.00955 0.00883 0.00469 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01232 -0.00968 -0.00206 ) + 7 Mg ( 0.01232 0.00968 0.00206 ) + 8 O ( 0.01050 -0.00328 0.00005 ) + 9 O ( -0.01050 0.00328 -0.00005 ) + 10 O ( 0.01190 0.00081 0.01010 ) + 11 O ( -0.01190 -0.00081 -0.01010 ) + 12 O ( 0.00111 -0.00835 0.00450 ) + 13 O ( -0.00111 0.00835 -0.00450 ) + 14 O ( -0.00605 0.00180 0.00981 ) + 15 O ( 0.00605 -0.00180 -0.00981 ) + 16 O ( -0.01083 0.00064 0.02324 ) + 17 O ( 0.01083 -0.00064 -0.02324 ) + 18 O ( 0.02134 -0.02238 -0.03040 ) + 19 O ( -0.02134 0.02238 0.03040 ) + 20 H ( -0.00460 -0.00688 -0.01495 ) + 21 H ( 0.00460 0.00688 0.01495 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.895211E-01 + |F|/nion = 0.426291E-02 + max|Fatom|= 0.433620E-01 ( 2.230eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04898 0.04881 -0.02633 ) + ( 0.07484 0.02028 -0.02848 ) + ( -0.01501 -0.02034 0.09404 ) + =================================================== + |S| = 0.14758E+00 + pressure = 0.544E-01 au + = 0.160E+02 Mbar + = 0.160E+04 GPa + = 0.158E+08 atm + + + dE/da = 0.04487 + dE/db = 0.01988 + dE/dc = 0.09667 + dE/dalpha = 0.28937 + dE/dbeta = 0.14142 + dE/dgamma = -0.50320 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225176E+00 + main loop : 0.557030E+01 + epilogue : 0.363879E-01 + total : 0.583186E+01 + cputime/step: 0.139257E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331957E-01 0.829893E-02 + dot products : 0.340165E+00 0.850413E-01 + geodesic : 0.428171E-01 0.107043E-01 + ffm_dgemm : 0.136893E-01 0.342232E-02 + fmf_dgemm : 0.392883E-01 0.982207E-02 + m_diagonalize : 0.246406E-02 0.616014E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141802E-01 0.354505E-02 + local pseudopotentials : 0.447989E-02 0.111997E-02 + non-local pseudopotentials : 0.564526E+00 0.141132E+00 + hartree potentials : 0.640631E-03 0.160158E-03 + ion-ion interaction : 0.124434E+01 0.311084E+00 + structure factors : 0.324488E-01 0.811219E-02 + phase factors : 0.600815E-04 0.150204E-04 + masking and packing : 0.441422E-01 0.110356E-01 + queue fft : 0.179928E+00 0.449820E-01 + queue fft (serial) : 0.999663E-01 0.249916E-01 + queue fft (message passing): 0.652714E-01 0.163178E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:43 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 98 -208.89380066 -8.7D-04 0.33077 0.10298 0.00084 0.00266 8007.3 + ok + + Forcing step in negative mode 1 eval=-2.0D+01 grad= 9.3D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.55 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99932694471136 47.99999999999999 6.7305528864380904E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.519 -0.198 0.851 > + a2=< -0.080 10.959 0.039 > + a3=< -1.300 0.003 9.960 > + reciprocal: b1=< 0.948 0.006 0.124 > + b2=< 0.017 0.573 0.002 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.577 b= 10.959 c= 10.045 + alpha= 89.722 beta= 90.000 gamma= 92.113 + omega= 723.5 density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563723 + ewald summation: cut radius= 2.09 and 8 + madelung= 1.62100760 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -283775,84 +133896,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:48:31 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 09:21:46 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089134705E+03 -0.12802E-06 0.18614E-04 - 20 -0.2089134707E+03 -0.16481E-08 0.58448E-08 - 30 -0.2089134707E+03 -0.73068E-09 0.17781E-10 + 10 -0.2088523903E+03 -0.51653E-03 0.78540E-01 + 20 -0.2088532763E+03 -0.68228E-05 0.28621E-04 + 30 -0.2088532886E+03 -0.10396E-06 0.28413E-06 + 40 -0.2088532888E+03 -0.21716E-08 0.44251E-08 + 50 -0.2088532888E+03 -0.59865E-09 0.37101E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:48:39 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 09:22:01 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089134707E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2248081953E+02 ( 0.46835E+00/electron) - hartree energy : 0.4519264806E+02 ( 0.94151E+00/electron) - exc-corr energy : -0.5270455209E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016470112E+03 ( -0.96022E+01/ion) + total energy : -0.2088532888E+03 ( -0.99454E+01/ion) + total orbital energy: 0.2285905557E+02 ( 0.47623E+00/electron) + hartree energy : 0.4590409924E+02 ( 0.95634E+00/electron) + exc-corr energy : -0.5264133297E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2012421630E+03 ( -0.95830E+01/ion) - kinetic (planewave) : 0.1487961620E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1444239958E+03 ( -0.30088E+01/electron) - V_nl (planewave) : -0.4126721711E+01 ( -0.85973E-01/electron) - V_Coul (planewave) : 0.9038529612E+02 ( 0.18830E+01/electron) - V_xc. (planewave) : -0.6814992113E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489153267E+00 + kinetic (planewave) : 0.1484989786E+03 ( 0.30937E+01/electron) + V_local (planewave) : -0.1451831068E+03 ( -0.30246E+01/electron) + V_nl (planewave) : -0.4189763884E+01 ( -0.87287E-01/electron) + V_Coul (planewave) : 0.9180819849E+02 ( 0.19127E+01/electron) + V_xc. (planewave) : -0.6807525083E+02 ( -0.14182E+01/electron) + Virial Coefficient : -0.8460659070E+00 orbital energies: - 0.6070184E+00 ( 16.518eV) - 0.5940932E+00 ( 16.166eV) - 0.5825218E+00 ( 15.851eV) - 0.5537732E+00 ( 15.069eV) - 0.5479169E+00 ( 14.910eV) - 0.5287948E+00 ( 14.389eV) - 0.5203028E+00 ( 14.158eV) - 0.5118322E+00 ( 13.928eV) - 0.4903896E+00 ( 13.344eV) - 0.4836679E+00 ( 13.161eV) - 0.4632954E+00 ( 12.607eV) - 0.4606578E+00 ( 12.535eV) - 0.4546505E+00 ( 12.372eV) - 0.4438368E+00 ( 12.078eV) - 0.4345626E+00 ( 11.825eV) - 0.4328706E+00 ( 11.779eV) - 0.4067800E+00 ( 11.069eV) - 0.4052397E+00 ( 11.027eV) - 0.3875546E+00 ( 10.546eV) - 0.3528906E+00 ( 9.603eV) - 0.3413331E+00 ( 9.288eV) - 0.3365958E+00 ( 9.159eV) - 0.3309697E+00 ( 9.006eV) - 0.3088518E+00 ( 8.404eV) - 0.3014351E+00 ( 8.203eV) - 0.2970132E+00 ( 8.082eV) - 0.2844300E+00 ( 7.740eV) - 0.2724018E+00 ( 7.412eV) - 0.2525401E+00 ( 6.872eV) - 0.2332810E+00 ( 6.348eV) - 0.2103572E+00 ( 5.724eV) - 0.2021290E+00 ( 5.500eV) - 0.1742670E+00 ( 4.742eV) - 0.1717428E+00 ( 4.673eV) - 0.1695560E+00 ( 4.614eV) - 0.1314654E+00 ( 3.577eV) - -0.7399500E-01 ( -2.014eV) - -0.8345799E-01 ( -2.271eV) - -0.1366885E+00 ( -3.720eV) - -0.1457384E+00 ( -3.966eV) - -0.1581648E+00 ( -4.304eV) - -0.1839624E+00 ( -5.006eV) - -0.1852037E+00 ( -5.040eV) - -0.2335040E+00 ( -6.354eV) - -0.2511319E+00 ( -6.834eV) - -0.2864462E+00 ( -7.795eV) - -0.2987075E+00 ( -8.128eV) - -0.4036083E+00 ( -10.983eV) + 0.6181559E+00 ( 16.821eV) + 0.5987093E+00 ( 16.292eV) + 0.5820965E+00 ( 15.840eV) + 0.5756684E+00 ( 15.665eV) + 0.5605745E+00 ( 15.254eV) + 0.5390591E+00 ( 14.669eV) + 0.5229652E+00 ( 14.231eV) + 0.5220195E+00 ( 14.205eV) + 0.4957341E+00 ( 13.490eV) + 0.4920028E+00 ( 13.388eV) + 0.4729097E+00 ( 12.869eV) + 0.4625826E+00 ( 12.588eV) + 0.4601291E+00 ( 12.521eV) + 0.4373434E+00 ( 11.901eV) + 0.4349180E+00 ( 11.835eV) + 0.4183934E+00 ( 11.385eV) + 0.4142427E+00 ( 11.272eV) + 0.4020389E+00 ( 10.940eV) + 0.3891515E+00 ( 10.589eV) + 0.3593264E+00 ( 9.778eV) + 0.3581038E+00 ( 9.745eV) + 0.3407828E+00 ( 9.273eV) + 0.3311797E+00 ( 9.012eV) + 0.3203590E+00 ( 8.717eV) + 0.2999919E+00 ( 8.163eV) + 0.2992446E+00 ( 8.143eV) + 0.2866579E+00 ( 7.800eV) + 0.2824703E+00 ( 7.686eV) + 0.2557443E+00 ( 6.959eV) + 0.2324452E+00 ( 6.325eV) + 0.2051120E+00 ( 5.581eV) + 0.2036748E+00 ( 5.542eV) + 0.1902437E+00 ( 5.177eV) + 0.1716076E+00 ( 4.670eV) + 0.1640500E+00 ( 4.464eV) + 0.1353775E+00 ( 3.684eV) + -0.6760637E-01 ( -1.840eV) + -0.7595216E-01 ( -2.067eV) + -0.1238685E+00 ( -3.371eV) + -0.1463986E+00 ( -3.984eV) + -0.1484519E+00 ( -4.040eV) + -0.1744755E+00 ( -4.748eV) + -0.1817479E+00 ( -4.946eV) + -0.2449341E+00 ( -6.665eV) + -0.2487171E+00 ( -6.768eV) + -0.2811066E+00 ( -7.649eV) + -0.3052332E+00 ( -8.306eV) + -0.4070463E+00 ( -11.076eV) - Total PSPW energy : -0.2089134707E+03 + Total PSPW energy : -0.2088532888E+03 === Spin Contamination === @@ -283888,41 +134011,182159 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.308681E+01 - main loop : 0.765158E+01 - epilogue : 0.398080E-01 - total : 0.107782E+02 - cputime/step: 0.153032E+00 ( 50 evalulations, 22 linesearches) + prologue : 0.308474E+01 + main loop : 0.153289E+02 + epilogue : 0.376871E-01 + total : 0.184514E+02 + cputime/step: 0.158030E+00 ( 97 evalulations, 43 linesearches) Time spent doing total step - FFTs : 0.636661E-01 0.127332E-02 - dot products : 0.136015E+01 0.272030E-01 - geodesic : 0.139454E+01 0.278908E-01 - ffm_dgemm : 0.280719E+00 0.561438E-02 - fmf_dgemm : 0.107664E+01 0.215328E-01 - m_diagonalize : 0.267713E-01 0.535426E-03 + FFTs : 0.117622E+00 0.121260E-02 + dot products : 0.311448E+01 0.321080E-01 + geodesic : 0.289580E+01 0.298536E-01 + ffm_dgemm : 0.514362E+00 0.530270E-02 + fmf_dgemm : 0.207591E+01 0.214011E-01 + m_diagonalize : 0.506566E-01 0.522233E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.177255E+00 0.354509E-02 - local pseudopotentials : 0.933886E-03 0.186777E-04 - non-local pseudopotentials : 0.173350E+01 0.346700E-01 - hartree potentials : 0.677013E-02 0.135403E-03 - ion-ion interaction : 0.886128E+00 0.177226E-01 - structure factors : 0.625718E-01 0.125144E-02 - phase factors : 0.479221E-04 0.958443E-06 - masking and packing : 0.272288E+00 0.544575E-02 - queue fft : 0.236087E+01 0.472173E-01 - queue fft (serial) : 0.128387E+01 0.256775E-01 - queue fft (message passing): 0.891250E+00 0.178250E-01 + exchange correlation : 0.343444E+00 0.354066E-02 + local pseudopotentials : 0.580072E-03 0.598013E-05 + non-local pseudopotentials : 0.394544E+01 0.406746E-01 + hartree potentials : 0.152366E-01 0.157079E-03 + ion-ion interaction : 0.147726E+01 0.152294E-01 + structure factors : 0.121503E+00 0.125260E-02 + phase factors : 0.700951E-04 0.722630E-06 + masking and packing : 0.423173E+00 0.436261E-02 + queue fft : 0.438510E+01 0.452072E-01 + queue fft (serial) : 0.240071E+01 0.247496E-01 + queue fft (message passing): 0.161614E+01 0.166613E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:48:39 2011 <<< -warning: line search wanted E= -208.913533 found E= -208.910164 Backtracked to alpha= 0.01 + >>> JOB COMPLETED AT Thu Apr 7 09:22:01 2011 <<< + Line search: + step= 0.55 grad=-5.0D-02 hess= 2.3D-01 energy= -208.853289 mode=bracket + new step= 0.11 predicted energy= -208.896556 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.561 -0.169 0.834 > + a2=< -0.076 10.965 0.037 > + a3=< -1.305 -0.002 9.964 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.616 b= 10.965 c= 10.049 + alpha= 89.764 beta= 90.217 gamma= 91.832 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62421071 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088731836E+03 -0.34930E-03 0.49960E-01 + 20 -0.2088737805E+03 -0.46181E-05 0.18496E-04 + 30 -0.2088737889E+03 -0.71574E-07 0.20377E-06 + 40 -0.2088737890E+03 -0.17401E-08 0.29674E-08 + 50 -0.2088737890E+03 -0.84681E-09 0.18639E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:22:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088737890E+03 ( -0.99464E+01/ion) + total orbital energy: 0.2251992289E+02 ( 0.46917E+00/electron) + hartree energy : 0.4591724265E+02 ( 0.95661E+00/electron) + exc-corr energy : -0.5257421583E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2008908995E+03 ( -0.95662E+01/ion) + + kinetic (planewave) : 0.1482135090E+03 ( 0.30878E+01/electron) + V_local (planewave) : -0.1453573206E+03 ( -0.30283E+01/electron) + V_nl (planewave) : -0.4182104776E+01 ( -0.87127E-01/electron) + V_Coul (planewave) : 0.9183448531E+02 ( 0.19132E+01/electron) + V_xc. (planewave) : -0.6798864605E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8480575553E+00 + + orbital energies: + 0.6157477E+00 ( 16.755eV) + 0.6025395E+00 ( 16.396eV) + 0.5811614E+00 ( 15.814eV) + 0.5756023E+00 ( 15.663eV) + 0.5548059E+00 ( 15.097eV) + 0.5344217E+00 ( 14.542eV) + 0.5209000E+00 ( 14.175eV) + 0.5171628E+00 ( 14.073eV) + 0.4942387E+00 ( 13.449eV) + 0.4879690E+00 ( 13.278eV) + 0.4678073E+00 ( 12.730eV) + 0.4659885E+00 ( 12.680eV) + 0.4565895E+00 ( 12.425eV) + 0.4283542E+00 ( 11.656eV) + 0.4280333E+00 ( 11.647eV) + 0.4138510E+00 ( 11.262eV) + 0.4131587E+00 ( 11.243eV) + 0.3962878E+00 ( 10.784eV) + 0.3855586E+00 ( 10.492eV) + 0.3607890E+00 ( 9.818eV) + 0.3487899E+00 ( 9.491eV) + 0.3318121E+00 ( 9.029eV) + 0.3262289E+00 ( 8.877eV) + 0.3128084E+00 ( 8.512eV) + 0.3029602E+00 ( 8.244eV) + 0.2909332E+00 ( 7.917eV) + 0.2901029E+00 ( 7.894eV) + 0.2744995E+00 ( 7.470eV) + 0.2530496E+00 ( 6.886eV) + 0.2244211E+00 ( 6.107eV) + 0.1994371E+00 ( 5.427eV) + 0.1964766E+00 ( 5.346eV) + 0.1946984E+00 ( 5.298eV) + 0.1652667E+00 ( 4.497eV) + 0.1642699E+00 ( 4.470eV) + 0.1229888E+00 ( 3.347eV) + -0.6330556E-01 ( -1.723eV) + -0.8025297E-01 ( -2.184eV) + -0.1222844E+00 ( -3.328eV) + -0.1508869E+00 ( -4.106eV) + -0.1596649E+00 ( -4.345eV) + -0.1764866E+00 ( -4.802eV) + -0.1862396E+00 ( -5.068eV) + -0.2389389E+00 ( -6.502eV) + -0.2530794E+00 ( -6.887eV) + -0.2869726E+00 ( -7.809eV) + -0.3126098E+00 ( -8.507eV) + -0.4090274E+00 ( -11.130eV) + + Total PSPW energy : -0.2088737890E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304967E+01 + main loop : 0.158986E+02 + epilogue : 0.392721E-01 + total : 0.189876E+02 + cputime/step: 0.165611E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118064E+00 0.122984E-02 + dot products : 0.337084E+01 0.351129E-01 + geodesic : 0.296603E+01 0.308962E-01 + ffm_dgemm : 0.517456E+00 0.539017E-02 + fmf_dgemm : 0.217998E+01 0.227082E-01 + m_diagonalize : 0.498698E-01 0.519477E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339024E+00 0.353150E-02 + local pseudopotentials : 0.589848E-03 0.614425E-05 + non-local pseudopotentials : 0.429146E+01 0.447027E-01 + hartree potentials : 0.153060E-01 0.159437E-03 + ion-ion interaction : 0.147540E+01 0.153688E-01 + structure factors : 0.127840E+00 0.133166E-02 + phase factors : 0.641346E-04 0.668069E-06 + masking and packing : 0.433414E+00 0.451473E-02 + queue fft : 0.447572E+01 0.466221E-01 + queue fft (serial) : 0.238357E+01 0.248288E-01 + queue fft (message passing): 0.170384E+01 0.177483E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.163 0.831 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.966 c= 10.050 + alpha= 89.772 beta= 90.257 gamma= 91.780 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62481334 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088864766E+03 -0.14971E-04 0.18522E-02 + 20 -0.2088865024E+03 -0.20416E-06 0.86208E-06 + 30 -0.2088865028E+03 -0.31232E-08 0.90474E-08 + 40 -0.2088865028E+03 -0.68943E-09 0.66907E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:22:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088865028E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2245549550E+02 ( 0.46782E+00/electron) + hartree energy : 0.4593244801E+02 ( 0.95693E+00/electron) + exc-corr energy : -0.5256350134E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2008209213E+03 ( -0.95629E+01/ion) + + kinetic (planewave) : 0.1481826161E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454277925E+03 ( -0.30297E+01/electron) + V_nl (planewave) : -0.4189351765E+01 ( -0.87278E-01/electron) + V_Coul (planewave) : 0.9186489601E+02 ( 0.19139E+01/electron) + V_xc. (planewave) : -0.6797487237E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8484606623E+00 + + orbital energies: + 0.6157707E+00 ( 16.756eV) + 0.6026271E+00 ( 16.398eV) + 0.5806531E+00 ( 15.800eV) + 0.5753122E+00 ( 15.655eV) + 0.5538014E+00 ( 15.070eV) + 0.5328546E+00 ( 14.500eV) + 0.5204967E+00 ( 14.164eV) + 0.5161439E+00 ( 14.045eV) + 0.4943596E+00 ( 13.452eV) + 0.4874500E+00 ( 13.264eV) + 0.4685289E+00 ( 12.749eV) + 0.4649638E+00 ( 12.652eV) + 0.4561611E+00 ( 12.413eV) + 0.4270081E+00 ( 11.620eV) + 0.4269478E+00 ( 11.618eV) + 0.4129566E+00 ( 11.237eV) + 0.4125410E+00 ( 11.226eV) + 0.3951849E+00 ( 10.754eV) + 0.3847071E+00 ( 10.468eV) + 0.3611882E+00 ( 9.829eV) + 0.3474239E+00 ( 9.454eV) + 0.3305276E+00 ( 8.994eV) + 0.3244430E+00 ( 8.829eV) + 0.3109497E+00 ( 8.461eV) + 0.3034019E+00 ( 8.256eV) + 0.2906322E+00 ( 7.909eV) + 0.2892321E+00 ( 7.870eV) + 0.2731914E+00 ( 7.434eV) + 0.2527674E+00 ( 6.878eV) + 0.2228576E+00 ( 6.064eV) + 0.1982984E+00 ( 5.396eV) + 0.1954900E+00 ( 5.320eV) + 0.1949587E+00 ( 5.305eV) + 0.1651700E+00 ( 4.495eV) + 0.1632730E+00 ( 4.443eV) + 0.1207218E+00 ( 3.285eV) + -0.6248837E-01 ( -1.700eV) + -0.8117175E-01 ( -2.209eV) + -0.1223415E+00 ( -3.329eV) + -0.1513627E+00 ( -4.119eV) + -0.1616432E+00 ( -4.399eV) + -0.1765474E+00 ( -4.804eV) + -0.1866299E+00 ( -5.078eV) + -0.2382757E+00 ( -6.484eV) + -0.2538494E+00 ( -6.908eV) + -0.2879918E+00 ( -7.837eV) + -0.3137437E+00 ( -8.537eV) + -0.4092020E+00 ( -11.135eV) + + Total PSPW energy : -0.2088865028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304601E+01 + main loop : 0.134011E+02 + epilogue : 0.387838E-01 + total : 0.164859E+02 + cputime/step: 0.174040E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.965564E-01 0.125398E-02 + dot products : 0.299344E+01 0.388758E-01 + geodesic : 0.238839E+01 0.310180E-01 + ffm_dgemm : 0.430219E+00 0.558726E-02 + fmf_dgemm : 0.179691E+01 0.233365E-01 + m_diagonalize : 0.410488E-01 0.533101E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271031E+00 0.351988E-02 + local pseudopotentials : 0.566006E-03 0.735072E-05 + non-local pseudopotentials : 0.379238E+01 0.492517E-01 + hartree potentials : 0.129242E-01 0.167847E-03 + ion-ion interaction : 0.118041E+01 0.153300E-01 + structure factors : 0.107823E+00 0.140030E-02 + phase factors : 0.660419E-04 0.857688E-06 + masking and packing : 0.371440E+00 0.482390E-02 + queue fft : 0.372743E+01 0.484081E-01 + queue fft (serial) : 0.193844E+01 0.251746E-01 + queue fft (message passing): 0.146442E+01 0.190185E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.285 gamma= 91.744 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521446 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957291E+03 -0.71001E-05 0.82884E-03 + 20 -0.2088957409E+03 -0.88516E-07 0.37447E-06 + 30 -0.2088957411E+03 -0.16563E-08 0.42430E-08 + 40 -0.2088957411E+03 -0.81744E-09 0.16357E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:22:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957411E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241443942E+02 ( 0.46697E+00/electron) + hartree energy : 0.4594548418E+02 ( 0.95720E+00/electron) + exc-corr energy : -0.5255658724E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007741200E+03 ( -0.95607E+01/ion) + + kinetic (planewave) : 0.1481706446E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454780075E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4203155163E+01 ( -0.87566E-01/electron) + V_Coul (planewave) : 0.9189096835E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796601085E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487255051E+00 + + orbital energies: + 0.6155864E+00 ( 16.751eV) + 0.6025490E+00 ( 16.396eV) + 0.5803016E+00 ( 15.791eV) + 0.5752290E+00 ( 15.653eV) + 0.5532040E+00 ( 15.054eV) + 0.5325249E+00 ( 14.491eV) + 0.5203787E+00 ( 14.160eV) + 0.5157537E+00 ( 14.034eV) + 0.4947202E+00 ( 13.462eV) + 0.4872138E+00 ( 13.258eV) + 0.4688245E+00 ( 12.757eV) + 0.4645175E+00 ( 12.640eV) + 0.4556193E+00 ( 12.398eV) + 0.4262622E+00 ( 11.599eV) + 0.4261121E+00 ( 11.595eV) + 0.4128325E+00 ( 11.234eV) + 0.4115191E+00 ( 11.198eV) + 0.3943898E+00 ( 10.732eV) + 0.3840229E+00 ( 10.450eV) + 0.3613572E+00 ( 9.833eV) + 0.3464291E+00 ( 9.427eV) + 0.3298363E+00 ( 8.975eV) + 0.3231757E+00 ( 8.794eV) + 0.3095723E+00 ( 8.424eV) + 0.3035203E+00 ( 8.259eV) + 0.2912080E+00 ( 7.924eV) + 0.2879992E+00 ( 7.837eV) + 0.2722636E+00 ( 7.409eV) + 0.2525458E+00 ( 6.872eV) + 0.2217884E+00 ( 6.035eV) + 0.1977413E+00 ( 5.381eV) + 0.1957437E+00 ( 5.327eV) + 0.1939706E+00 ( 5.278eV) + 0.1650633E+00 ( 4.492eV) + 0.1627524E+00 ( 4.429eV) + 0.1192146E+00 ( 3.244eV) + -0.6187285E-01 ( -1.684eV) + -0.8179282E-01 ( -2.226eV) + -0.1223750E+00 ( -3.330eV) + -0.1515807E+00 ( -4.125eV) + -0.1629567E+00 ( -4.434eV) + -0.1764635E+00 ( -4.802eV) + -0.1867964E+00 ( -5.083eV) + -0.2378887E+00 ( -6.473eV) + -0.2543948E+00 ( -6.922eV) + -0.2887071E+00 ( -7.856eV) + -0.3144264E+00 ( -8.556eV) + -0.4092683E+00 ( -11.137eV) + + Total PSPW energy : -0.2088957411E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305078E+01 + main loop : 0.125831E+02 + epilogue : 0.374372E-01 + total : 0.156713E+02 + cputime/step: 0.167775E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.924582E-01 0.123278E-02 + dot products : 0.266981E+01 0.355975E-01 + geodesic : 0.228450E+01 0.304600E-01 + ffm_dgemm : 0.396959E+00 0.529279E-02 + fmf_dgemm : 0.173011E+01 0.230682E-01 + m_diagonalize : 0.378509E-01 0.504678E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264283E+00 0.352378E-02 + local pseudopotentials : 0.594854E-03 0.793139E-05 + non-local pseudopotentials : 0.347217E+01 0.462956E-01 + hartree potentials : 0.116026E-01 0.154702E-03 + ion-ion interaction : 0.118006E+01 0.157342E-01 + structure factors : 0.101518E+00 0.135358E-02 + phase factors : 0.739098E-04 0.985463E-06 + masking and packing : 0.348503E+00 0.464670E-02 + queue fft : 0.352695E+01 0.470260E-01 + queue fft (serial) : 0.187338E+01 0.249783E-01 + queue fft (message passing): 0.134683E+01 0.179577E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:22:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:22:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.580 -0.156 0.827 > + a2=< -0.075 10.968 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.633 b= 10.968 c= 10.052 + alpha= 89.783 beta= 90.312 gamma= 91.709 + omega= 730.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62561505 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:22:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945886E+03 -0.63890E-05 0.81337E-03 + 20 -0.2088945995E+03 -0.83066E-07 0.34160E-06 + 30 -0.2088945996E+03 -0.14685E-08 0.38007E-08 + 40 -0.2088945996E+03 -0.71948E-09 0.14620E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945996E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2237465946E+02 ( 0.46614E+00/electron) + hartree energy : 0.4594867646E+02 ( 0.95726E+00/electron) + exc-corr energy : -0.5254734803E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007272913E+03 ( -0.95584E+01/ion) + + kinetic (planewave) : 0.1481273938E+03 ( 0.30860E+01/electron) + V_local (planewave) : -0.1454993051E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4196725465E+01 ( -0.87432E-01/electron) + V_Coul (planewave) : 0.9189735292E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6795405666E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8489498877E+00 + + orbital energies: + 0.6155607E+00 ( 16.750eV) + 0.6027505E+00 ( 16.402eV) + 0.5800243E+00 ( 15.783eV) + 0.5751182E+00 ( 15.650eV) + 0.5526082E+00 ( 15.037eV) + 0.5320299E+00 ( 14.477eV) + 0.5202736E+00 ( 14.157eV) + 0.5152742E+00 ( 14.021eV) + 0.4949541E+00 ( 13.468eV) + 0.4869102E+00 ( 13.250eV) + 0.4691016E+00 ( 12.765eV) + 0.4641531E+00 ( 12.630eV) + 0.4552616E+00 ( 12.388eV) + 0.4255168E+00 ( 11.579eV) + 0.4252009E+00 ( 11.570eV) + 0.4125779E+00 ( 11.227eV) + 0.4104460E+00 ( 11.169eV) + 0.3936472E+00 ( 10.712eV) + 0.3834126E+00 ( 10.433eV) + 0.3614404E+00 ( 9.835eV) + 0.3456410E+00 ( 9.405eV) + 0.3293881E+00 ( 8.963eV) + 0.3219586E+00 ( 8.761eV) + 0.3084150E+00 ( 8.392eV) + 0.3037392E+00 ( 8.265eV) + 0.2917637E+00 ( 7.939eV) + 0.2869511E+00 ( 7.808eV) + 0.2715493E+00 ( 7.389eV) + 0.2522835E+00 ( 6.865eV) + 0.2207814E+00 ( 6.008eV) + 0.1977370E+00 ( 5.381eV) + 0.1954221E+00 ( 5.318eV) + 0.1930152E+00 ( 5.252eV) + 0.1649210E+00 ( 4.488eV) + 0.1623939E+00 ( 4.419eV) + 0.1179532E+00 ( 3.210eV) + -0.6142444E-01 ( -1.671eV) + -0.8250968E-01 ( -2.245eV) + -0.1225654E+00 ( -3.335eV) + -0.1519092E+00 ( -4.134eV) + -0.1643483E+00 ( -4.472eV) + -0.1764652E+00 ( -4.802eV) + -0.1869673E+00 ( -5.088eV) + -0.2376870E+00 ( -6.468eV) + -0.2549972E+00 ( -6.939eV) + -0.2894165E+00 ( -7.875eV) + -0.3151705E+00 ( -8.576eV) + -0.4093847E+00 ( -11.140eV) + + Total PSPW energy : -0.2088945996E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304700E+01 + main loop : 0.129252E+02 + epilogue : 0.376999E-01 + total : 0.160099E+02 + cputime/step: 0.177058E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.916815E-01 0.125591E-02 + dot products : 0.294096E+01 0.402871E-01 + geodesic : 0.232050E+01 0.317876E-01 + ffm_dgemm : 0.414397E+00 0.567668E-02 + fmf_dgemm : 0.172048E+01 0.235683E-01 + m_diagonalize : 0.387902E-01 0.531373E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257750E+00 0.353082E-02 + local pseudopotentials : 0.591040E-03 0.809643E-05 + non-local pseudopotentials : 0.368546E+01 0.504858E-01 + hartree potentials : 0.123591E-01 0.169303E-03 + ion-ion interaction : 0.117946E+01 0.161569E-01 + structure factors : 0.103632E+00 0.141961E-02 + phase factors : 0.648499E-04 0.888354E-06 + masking and packing : 0.352479E+00 0.482848E-02 + queue fft : 0.353025E+01 0.483596E-01 + queue fft (serial) : 0.183556E+01 0.251447E-01 + queue fft (message passing): 0.138171E+01 0.189275E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:08 2011 <<< +warning: line search wanted E= -208.896556 found E= -208.873789 Flipped sign to alpha=-0.03 + + -------- + Step 99 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06427915 5.29515851 3.28120655 + 2 Si 14.0000 4.12796355 5.50888501 7.54989798 + 3 Si 14.0000 1.07132066 9.77753776 4.39275255 + 4 Si 14.0000 4.12092204 1.02650576 6.43835198 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83466002 7.69915203 8.98470697 + 7 Mg 12.0000 4.35758268 3.10489149 1.84639756 + 8 O 8.0000 0.96451651 8.22373370 1.87134615 + 9 O 8.0000 4.22772619 2.58030982 8.95975838 + 10 O 8.0000 3.58398149 6.72164609 4.33682672 + 11 O 8.0000 1.60826121 4.08239743 6.49427781 + 12 O 8.0000 1.60608206 4.45410479 0.42284191 + 13 O 8.0000 3.58616064 6.34993873 10.40826262 + 14 O 8.0000 1.71335389 1.37652665 2.72369765 + 15 O 8.0000 3.47888881 9.42751686 8.10740688 + 16 O 8.0000 4.52737308 10.40106964 3.92006585 + 17 O 8.0000 0.66486961 0.40297388 6.91103868 + 18 O 8.0000 -0.04466740 7.33056048 5.87575365 + 19 O 8.0000 5.23691010 3.47348304 4.95535088 + 20 H 1.0000 4.63661684 7.47981954 2.99475958 + 21 H 1.0000 0.55562586 3.32422398 7.83634495 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.285 gamma= 91.744 + omega= 730.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995850057289 48.00000000000000 4.1499427112512421E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.285 gamma= 91.744 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521446 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957313E+03 -0.56933E-05 0.81263E-03 + 20 -0.2088957410E+03 -0.74299E-07 0.30559E-06 + 30 -0.2088957411E+03 -0.13480E-08 0.33210E-08 + 40 -0.2088957411E+03 -0.84917E-09 0.42934E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957411E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241443472E+02 ( 0.46697E+00/electron) + hartree energy : 0.4594547965E+02 ( 0.95720E+00/electron) + exc-corr energy : -0.5255658705E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007741200E+03 ( -0.95607E+01/ion) + + kinetic (planewave) : 0.1481706395E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454780053E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4203147947E+01 ( -0.87566E-01/electron) + V_Coul (planewave) : 0.9189095931E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796601084E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487255316E+00 + + orbital energies: + 0.6155862E+00 ( 16.751eV) + 0.6025487E+00 ( 16.396eV) + 0.5803015E+00 ( 15.791eV) + 0.5752288E+00 ( 15.653eV) + 0.5532041E+00 ( 15.054eV) + 0.5325249E+00 ( 14.491eV) + 0.5203786E+00 ( 14.160eV) + 0.5157536E+00 ( 14.034eV) + 0.4947200E+00 ( 13.462eV) + 0.4872135E+00 ( 13.258eV) + 0.4688242E+00 ( 12.757eV) + 0.4645173E+00 ( 12.640eV) + 0.4556194E+00 ( 12.398eV) + 0.4262621E+00 ( 11.599eV) + 0.4261122E+00 ( 11.595eV) + 0.4128325E+00 ( 11.234eV) + 0.4115194E+00 ( 11.198eV) + 0.3943901E+00 ( 10.732eV) + 0.3840230E+00 ( 10.450eV) + 0.3613572E+00 ( 9.833eV) + 0.3464294E+00 ( 9.427eV) + 0.3298364E+00 ( 8.975eV) + 0.3231754E+00 ( 8.794eV) + 0.3095729E+00 ( 8.424eV) + 0.3035202E+00 ( 8.259eV) + 0.2912077E+00 ( 7.924eV) + 0.2879991E+00 ( 7.837eV) + 0.2722636E+00 ( 7.409eV) + 0.2525457E+00 ( 6.872eV) + 0.2217884E+00 ( 6.035eV) + 0.1977412E+00 ( 5.381eV) + 0.1957436E+00 ( 5.326eV) + 0.1939706E+00 ( 5.278eV) + 0.1650631E+00 ( 4.492eV) + 0.1627521E+00 ( 4.429eV) + 0.1192145E+00 ( 3.244eV) + -0.6187329E-01 ( -1.684eV) + -0.8179291E-01 ( -2.226eV) + -0.1223752E+00 ( -3.330eV) + -0.1515803E+00 ( -4.125eV) + -0.1629560E+00 ( -4.434eV) + -0.1764640E+00 ( -4.802eV) + -0.1867967E+00 ( -5.083eV) + -0.2378886E+00 ( -6.473eV) + -0.2543954E+00 ( -6.923eV) + -0.2887070E+00 ( -7.856eV) + -0.3144261E+00 ( -8.556eV) + -0.4092685E+00 ( -11.137eV) + + Total PSPW energy : -0.2088957411E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00034 -0.01012 0.00686 ) + 2 Si ( 0.00034 0.01012 -0.00686 ) + 3 Si ( 0.00964 -0.00949 -0.00431 ) + 4 Si ( -0.00964 0.00949 0.00431 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01224 -0.01043 -0.00214 ) + 7 Mg ( 0.01224 0.01043 0.00214 ) + 8 O ( 0.01151 -0.00261 0.00020 ) + 9 O ( -0.01151 0.00261 -0.00020 ) + 10 O ( 0.01301 0.00181 0.01103 ) + 11 O ( -0.01301 -0.00181 -0.01103 ) + 12 O ( -0.00078 -0.00873 0.00482 ) + 13 O ( 0.00078 0.00873 -0.00482 ) + 14 O ( -0.00736 0.00087 0.00789 ) + 15 O ( 0.00736 -0.00087 -0.00789 ) + 16 O ( -0.01293 -0.00073 0.02299 ) + 17 O ( 0.01293 0.00073 -0.02299 ) + 18 O ( 0.02002 -0.02362 -0.03168 ) + 19 O ( -0.02002 0.02362 0.03168 ) + 20 H ( -0.00455 -0.00719 -0.01455 ) + 21 H ( 0.00455 0.00719 0.01455 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.917383E-01 + |F|/nion = 0.436849E-02 + max|Fatom|= 0.442976E-01 ( 2.278eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04777 0.04888 -0.02581 ) + ( 0.07491 0.02043 -0.02879 ) + ( -0.01419 -0.02061 0.09492 ) + =================================================== + |S| = 0.14775E+00 + pressure = 0.544E-01 au + = 0.160E+02 Mbar + = 0.160E+04 GPa + = 0.158E+08 atm + + + dE/da = 0.04381 + dE/db = 0.02002 + dE/dc = 0.09748 + dE/dalpha = 0.29234 + dE/dbeta = 0.13502 + dE/dgamma = -0.50357 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306002E+01 + main loop : 0.169141E+02 + epilogue : 0.374839E-01 + total : 0.200116E+02 + cputime/step: 0.234917E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.115399E+00 0.160277E-02 + dot products : 0.285313E+01 0.396268E-01 + geodesic : 0.213702E+01 0.296809E-01 + ffm_dgemm : 0.393503E+00 0.546532E-02 + fmf_dgemm : 0.169187E+01 0.234982E-01 + m_diagonalize : 0.372770E-01 0.517736E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254089E+00 0.352901E-02 + local pseudopotentials : 0.451398E-02 0.626942E-04 + non-local pseudopotentials : 0.381044E+01 0.529227E-01 + hartree potentials : 0.112414E-01 0.156131E-03 + ion-ion interaction : 0.212672E+01 0.295378E-01 + structure factors : 0.116915E+00 0.162383E-02 + phase factors : 0.638962E-04 0.887447E-06 + masking and packing : 0.356647E+00 0.495343E-02 + queue fft : 0.342925E+01 0.476285E-01 + queue fft (serial) : 0.181198E+01 0.251664E-01 + queue fft (message passing): 0.131940E+01 0.183250E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:28 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 99 -208.89574111 -1.9D-03 0.34180 0.10548 0.00057 0.00267 8112.9 + ok + + Forcing step in negative mode 1 eval=-2.1D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting large step in mode 2 eval= 6.7D-01 step=-4.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.25 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967656551156 48.00000000000000 3.2343448844329714E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.178 0.832 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.619 b= 10.963 c= 10.048 + alpha= 89.750 beta= 90.231 gamma= 91.919 + omega= 728.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62460477 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088791299E+03 -0.56463E-03 0.87048E-01 + 20 -0.2088800934E+03 -0.75470E-05 0.29510E-04 + 30 -0.2088801074E+03 -0.12095E-06 0.32202E-06 + 40 -0.2088801076E+03 -0.28776E-08 0.52668E-08 + 50 -0.2088801076E+03 -0.97521E-09 0.54499E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088801076E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2247832372E+02 ( 0.46830E+00/electron) + hartree energy : 0.4595594157E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5257797724E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2008176686E+03 ( -0.95627E+01/ion) + + kinetic (planewave) : 0.1482360179E+03 ( 0.30883E+01/electron) + V_local (planewave) : -0.1454970418E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4179379423E+01 ( -0.87070E-01/electron) + V_Coul (planewave) : 0.9191188313E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6799315605E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8483612550E+00 + + orbital energies: + 0.6135166E+00 ( 16.695eV) + 0.5923890E+00 ( 16.120eV) + 0.5774726E+00 ( 15.714eV) + 0.5700810E+00 ( 15.513eV) + 0.5561649E+00 ( 15.134eV) + 0.5348049E+00 ( 14.553eV) + 0.5188058E+00 ( 14.118eV) + 0.5177785E+00 ( 14.090eV) + 0.4906392E+00 ( 13.351eV) + 0.4869400E+00 ( 13.250eV) + 0.4690963E+00 ( 12.765eV) + 0.4568672E+00 ( 12.432eV) + 0.4557710E+00 ( 12.402eV) + 0.4332071E+00 ( 11.788eV) + 0.4313551E+00 ( 11.738eV) + 0.4124787E+00 ( 11.224eV) + 0.4105583E+00 ( 11.172eV) + 0.3972081E+00 ( 10.809eV) + 0.3844839E+00 ( 10.462eV) + 0.3546587E+00 ( 9.651eV) + 0.3541717E+00 ( 9.638eV) + 0.3374953E+00 ( 9.184eV) + 0.3267645E+00 ( 8.892eV) + 0.3146493E+00 ( 8.562eV) + 0.2968975E+00 ( 8.079eV) + 0.2959901E+00 ( 8.054eV) + 0.2831864E+00 ( 7.706eV) + 0.2791096E+00 ( 7.595eV) + 0.2529791E+00 ( 6.884eV) + 0.2288789E+00 ( 6.228eV) + 0.2024840E+00 ( 5.510eV) + 0.2014690E+00 ( 5.482eV) + 0.1866877E+00 ( 5.080eV) + 0.1693225E+00 ( 4.608eV) + 0.1586579E+00 ( 4.317eV) + 0.1327987E+00 ( 3.614eV) + -0.7353059E-01 ( -2.001eV) + -0.8087950E-01 ( -2.201eV) + -0.1291930E+00 ( -3.516eV) + -0.1520641E+00 ( -4.138eV) + -0.1536470E+00 ( -4.181eV) + -0.1774066E+00 ( -4.828eV) + -0.1843253E+00 ( -5.016eV) + -0.2483925E+00 ( -6.759eV) + -0.2506575E+00 ( -6.821eV) + -0.2821853E+00 ( -7.679eV) + -0.3065541E+00 ( -8.342eV) + -0.4078217E+00 ( -11.097eV) + + Total PSPW energy : -0.2088801076E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306144E+01 + main loop : 0.168191E+02 + epilogue : 0.373631E-01 + total : 0.199179E+02 + cputime/step: 0.175199E+00 ( 96 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.118958E+00 0.123914E-02 + dot products : 0.373838E+01 0.389415E-01 + geodesic : 0.322792E+01 0.336241E-01 + ffm_dgemm : 0.541220E+00 0.563771E-02 + fmf_dgemm : 0.235530E+01 0.245344E-01 + m_diagonalize : 0.509357E-01 0.530581E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338684E+00 0.352796E-02 + local pseudopotentials : 0.587940E-03 0.612438E-05 + non-local pseudopotentials : 0.466395E+01 0.485829E-01 + hartree potentials : 0.155823E-01 0.162316E-03 + ion-ion interaction : 0.147497E+01 0.153643E-01 + structure factors : 0.131711E+00 0.137199E-02 + phase factors : 0.698566E-04 0.727673E-06 + masking and packing : 0.455775E+00 0.474766E-02 + queue fft : 0.460585E+01 0.479777E-01 + queue fft (serial) : 0.240251E+01 0.250261E-01 + queue fft (message passing): 0.179371E+01 0.186845E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:48 2011 <<< + Line search: + step= 0.25 grad=-9.7D-02 hess= 6.3D-01 energy= -208.880108 mode=bracket + new step= 0.08 predicted energy= -208.899486 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.165 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.769 beta= 90.268 gamma= 91.798 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62502761 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088917896E+03 -0.28693E-03 0.42249E-01 + 20 -0.2088922800E+03 -0.37926E-05 0.14496E-04 + 30 -0.2088922871E+03 -0.62249E-07 0.17702E-06 + 40 -0.2088922872E+03 -0.16159E-08 0.26722E-08 + 50 -0.2088922872E+03 -0.78637E-09 0.17777E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088922872E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2243135436E+02 ( 0.46732E+00/electron) + hartree energy : 0.4593827538E+02 ( 0.95705E+00/electron) + exc-corr energy : -0.5256300903E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007965018E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1481858617E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454633770E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4193536469E+01 ( -0.87365E-01/electron) + V_Coul (planewave) : 0.9187655075E+02 ( 0.19141E+01/electron) + V_xc. (planewave) : -0.6797414461E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486268926E+00 + + orbital energies: + 0.6144368E+00 ( 16.720eV) + 0.6002535E+00 ( 16.334eV) + 0.5797260E+00 ( 15.775eV) + 0.5737300E+00 ( 15.612eV) + 0.5537896E+00 ( 15.069eV) + 0.5329602E+00 ( 14.503eV) + 0.5196060E+00 ( 14.139eV) + 0.5161370E+00 ( 14.045eV) + 0.4925873E+00 ( 13.404eV) + 0.4867121E+00 ( 13.244eV) + 0.4658128E+00 ( 12.676eV) + 0.4651024E+00 ( 12.656eV) + 0.4554630E+00 ( 12.394eV) + 0.4276637E+00 ( 11.637eV) + 0.4275499E+00 ( 11.634eV) + 0.4128597E+00 ( 11.235eV) + 0.4121928E+00 ( 11.216eV) + 0.3954630E+00 ( 10.761eV) + 0.3845730E+00 ( 10.465eV) + 0.3595077E+00 ( 9.783eV) + 0.3480250E+00 ( 9.470eV) + 0.3311887E+00 ( 9.012eV) + 0.3255880E+00 ( 8.860eV) + 0.3116477E+00 ( 8.480eV) + 0.3017148E+00 ( 8.210eV) + 0.2908135E+00 ( 7.913eV) + 0.2884978E+00 ( 7.850eV) + 0.2741397E+00 ( 7.460eV) + 0.2524996E+00 ( 6.871eV) + 0.2240755E+00 ( 6.097eV) + 0.1991070E+00 ( 5.418eV) + 0.1964059E+00 ( 5.345eV) + 0.1930335E+00 ( 5.253eV) + 0.1639391E+00 ( 4.461eV) + 0.1638561E+00 ( 4.459eV) + 0.1232016E+00 ( 3.353eV) + -0.6543298E-01 ( -1.781eV) + -0.8127365E-01 ( -2.212eV) + -0.1237649E+00 ( -3.368eV) + -0.1521768E+00 ( -4.141eV) + -0.1600972E+00 ( -4.357eV) + -0.1771867E+00 ( -4.822eV) + -0.1867172E+00 ( -5.081eV) + -0.2401494E+00 ( -6.535eV) + -0.2532038E+00 ( -6.890eV) + -0.2867397E+00 ( -7.803eV) + -0.3123486E+00 ( -8.500eV) + -0.4090917E+00 ( -11.132eV) + + Total PSPW energy : -0.2088922872E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304572E+01 + main loop : 0.160135E+02 + epilogue : 0.370359E-01 + total : 0.190963E+02 + cputime/step: 0.165088E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.119215E+00 0.122902E-02 + dot products : 0.326829E+01 0.336937E-01 + geodesic : 0.303886E+01 0.313284E-01 + ffm_dgemm : 0.518981E+00 0.535031E-02 + fmf_dgemm : 0.227012E+01 0.234033E-01 + m_diagonalize : 0.500309E-01 0.515783E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341744E+00 0.352314E-02 + local pseudopotentials : 0.570059E-03 0.587690E-05 + non-local pseudopotentials : 0.424420E+01 0.437546E-01 + hartree potentials : 0.157447E-01 0.162316E-03 + ion-ion interaction : 0.147451E+01 0.152011E-01 + structure factors : 0.125313E+00 0.129188E-02 + phase factors : 0.619888E-04 0.639060E-06 + masking and packing : 0.440015E+00 0.453623E-02 + queue fft : 0.449926E+01 0.463841E-01 + queue fft (serial) : 0.240812E+01 0.248259E-01 + queue fft (message passing): 0.170590E+01 0.175866E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.281 gamma= 91.758 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516769 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956852E+03 -0.35278E-04 0.46625E-02 + 20 -0.2088957446E+03 -0.44404E-06 0.17628E-05 + 30 -0.2088957454E+03 -0.76985E-08 0.21010E-07 + 40 -0.2088957454E+03 -0.88258E-09 0.25176E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957454E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241811914E+02 ( 0.46704E+00/electron) + hartree energy : 0.4594372842E+02 ( 0.95716E+00/electron) + exc-corr energy : -0.5255839296E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007800506E+03 ( -0.95610E+01/ion) + + kinetic (planewave) : 0.1481763302E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454754409E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4201919505E+01 ( -0.87540E-01/electron) + V_Coul (planewave) : 0.9188745685E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6796830745E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487064762E+00 + + orbital energies: + 0.6152396E+00 ( 16.742eV) + 0.6020458E+00 ( 16.383eV) + 0.5801456E+00 ( 15.787eV) + 0.5748577E+00 ( 15.643eV) + 0.5533823E+00 ( 15.058eV) + 0.5326496E+00 ( 14.494eV) + 0.5201868E+00 ( 14.155eV) + 0.5158607E+00 ( 14.037eV) + 0.4941308E+00 ( 13.446eV) + 0.4870632E+00 ( 13.254eV) + 0.4680948E+00 ( 12.738eV) + 0.4645915E+00 ( 12.642eV) + 0.4555940E+00 ( 12.397eV) + 0.4265564E+00 ( 11.607eV) + 0.4264928E+00 ( 11.606eV) + 0.4127009E+00 ( 11.230eV) + 0.4118758E+00 ( 11.208eV) + 0.3946371E+00 ( 10.739eV) + 0.3841787E+00 ( 10.454eV) + 0.3609351E+00 ( 9.822eV) + 0.3467365E+00 ( 9.435eV) + 0.3300375E+00 ( 8.981eV) + 0.3238860E+00 ( 8.813eV) + 0.3100685E+00 ( 8.437eV) + 0.3030600E+00 ( 8.247eV) + 0.2905268E+00 ( 7.906eV) + 0.2886796E+00 ( 7.855eV) + 0.2726327E+00 ( 7.419eV) + 0.2525242E+00 ( 6.872eV) + 0.2223632E+00 ( 6.051eV) + 0.1979015E+00 ( 5.385eV) + 0.1952719E+00 ( 5.314eV) + 0.1946291E+00 ( 5.296eV) + 0.1648250E+00 ( 4.485eV) + 0.1629429E+00 ( 4.434eV) + 0.1201890E+00 ( 3.271eV) + -0.6275230E-01 ( -1.708eV) + -0.8164545E-01 ( -2.222eV) + -0.1226659E+00 ( -3.338eV) + -0.1517390E+00 ( -4.129eV) + -0.1622449E+00 ( -4.415eV) + -0.1766749E+00 ( -4.808eV) + -0.1868389E+00 ( -5.084eV) + -0.2383765E+00 ( -6.487eV) + -0.2540940E+00 ( -6.914eV) + -0.2882410E+00 ( -7.843eV) + -0.3139234E+00 ( -8.542eV) + -0.4092378E+00 ( -11.136eV) + + Total PSPW energy : -0.2088957454E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304490E+01 + main loop : 0.132842E+02 + epilogue : 0.397530E-01 + total : 0.163689E+02 + cputime/step: 0.162003E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101011E+00 0.123184E-02 + dot products : 0.274826E+01 0.335154E-01 + geodesic : 0.249572E+01 0.304357E-01 + ffm_dgemm : 0.443324E+00 0.540639E-02 + fmf_dgemm : 0.187606E+01 0.228788E-01 + m_diagonalize : 0.425117E-01 0.518435E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289138E+00 0.352607E-02 + local pseudopotentials : 0.571012E-03 0.696357E-05 + non-local pseudopotentials : 0.351289E+01 0.428401E-01 + hartree potentials : 0.136638E-01 0.166631E-03 + ion-ion interaction : 0.118009E+01 0.143914E-01 + structure factors : 0.103657E+00 0.126410E-02 + phase factors : 0.610352E-04 0.744331E-06 + masking and packing : 0.368858E+00 0.449827E-02 + queue fft : 0.380427E+01 0.463935E-01 + queue fft (serial) : 0.204264E+01 0.249103E-01 + queue fft (message passing): 0.143472E+01 0.174966E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:24 2011 <<< +warning: line search wanted E= -208.899486 found E= -208.892287 Backtracked to alpha= 0.02 + + -------- + Step 100 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06406038 5.29376889 3.28371782 + 2 Si 14.0000 4.12744486 5.50882131 7.54752412 + 3 Si 14.0000 1.07288794 9.77626047 4.39175921 + 4 Si 14.0000 4.11861729 1.02632974 6.43948273 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83144351 7.69386317 8.98274311 + 7 Mg 12.0000 4.36006172 3.10872703 1.84849882 + 8 O 8.0000 0.96795840 8.22260660 1.87084375 + 9 O 8.0000 4.22354683 2.57998361 8.96039819 + 10 O 8.0000 3.58247512 6.72092707 4.33631717 + 11 O 8.0000 1.60903011 4.08166313 6.49492477 + 12 O 8.0000 1.60553783 4.45422758 0.42505653 + 13 O 8.0000 3.58596740 6.34836262 10.40618540 + 14 O 8.0000 1.71593522 1.37633162 2.72102211 + 15 O 8.0000 3.47557001 9.42625859 8.11021982 + 16 O 8.0000 4.52901707 10.39829367 3.92402857 + 17 O 8.0000 0.66248816 0.40429654 6.90721336 + 18 O 8.0000 -0.04337288 7.33078622 5.87369814 + 19 O 8.0000 5.23487811 3.47180398 4.95754380 + 20 H 1.0000 4.62426205 7.45770916 2.97032055 + 21 H 1.0000 0.56724318 3.34488104 7.86092139 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.281 gamma= 91.758 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:24 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.281 gamma= 91.758 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516769 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957454E+03 -0.36006E-09 0.36245E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957454E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241811940E+02 ( 0.46704E+00/electron) + hartree energy : 0.4594372871E+02 ( 0.95716E+00/electron) + exc-corr energy : -0.5255839301E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007800506E+03 ( -0.95610E+01/ion) + + kinetic (planewave) : 0.1481763307E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454754413E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4201919917E+01 ( -0.87540E-01/electron) + V_Coul (planewave) : 0.9188745741E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6796830752E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487064749E+00 + + orbital energies: + 0.6152396E+00 ( 16.742eV) + 0.6020458E+00 ( 16.383eV) + 0.5801456E+00 ( 15.787eV) + 0.5748577E+00 ( 15.643eV) + 0.5533823E+00 ( 15.058eV) + 0.5326496E+00 ( 14.494eV) + 0.5201868E+00 ( 14.155eV) + 0.5158607E+00 ( 14.037eV) + 0.4941308E+00 ( 13.446eV) + 0.4870632E+00 ( 13.254eV) + 0.4680948E+00 ( 12.738eV) + 0.4645915E+00 ( 12.642eV) + 0.4555940E+00 ( 12.397eV) + 0.4265564E+00 ( 11.607eV) + 0.4264928E+00 ( 11.606eV) + 0.4127009E+00 ( 11.230eV) + 0.4118758E+00 ( 11.208eV) + 0.3946371E+00 ( 10.739eV) + 0.3841787E+00 ( 10.454eV) + 0.3609351E+00 ( 9.822eV) + 0.3467365E+00 ( 9.435eV) + 0.3300375E+00 ( 8.981eV) + 0.3238860E+00 ( 8.813eV) + 0.3100685E+00 ( 8.437eV) + 0.3030600E+00 ( 8.247eV) + 0.2905268E+00 ( 7.906eV) + 0.2886796E+00 ( 7.855eV) + 0.2726327E+00 ( 7.419eV) + 0.2525242E+00 ( 6.872eV) + 0.2223632E+00 ( 6.051eV) + 0.1979015E+00 ( 5.385eV) + 0.1952719E+00 ( 5.314eV) + 0.1946291E+00 ( 5.296eV) + 0.1648250E+00 ( 4.485eV) + 0.1629429E+00 ( 4.434eV) + 0.1201890E+00 ( 3.271eV) + -0.6275228E-01 ( -1.708eV) + -0.8164545E-01 ( -2.222eV) + -0.1226659E+00 ( -3.338eV) + -0.1517390E+00 ( -4.129eV) + -0.1622450E+00 ( -4.415eV) + -0.1766749E+00 ( -4.808eV) + -0.1868389E+00 ( -5.084eV) + -0.2383765E+00 ( -6.487eV) + -0.2540940E+00 ( -6.914eV) + -0.2882410E+00 ( -7.843eV) + -0.3139234E+00 ( -8.542eV) + -0.4092378E+00 ( -11.136eV) + + Total PSPW energy : -0.2088957454E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00085 -0.00997 0.00739 ) + 2 Si ( 0.00085 0.00997 -0.00739 ) + 3 Si ( 0.00936 -0.00843 -0.00478 ) + 4 Si ( -0.00936 0.00843 0.00478 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01200 -0.00911 -0.00194 ) + 7 Mg ( 0.01200 0.00911 0.00194 ) + 8 O ( 0.00964 -0.00346 0.00032 ) + 9 O ( -0.00964 0.00346 -0.00032 ) + 10 O ( 0.01239 0.00109 0.00964 ) + 11 O ( -0.01239 -0.00109 -0.00964 ) + 12 O ( 0.00114 -0.00851 0.00407 ) + 13 O ( -0.00114 0.00851 -0.00407 ) + 14 O ( -0.00597 0.00157 0.01023 ) + 15 O ( 0.00597 -0.00157 -0.01023 ) + 16 O ( -0.01067 0.00045 0.02268 ) + 17 O ( 0.01067 -0.00045 -0.02268 ) + 18 O ( 0.02070 -0.02299 -0.03019 ) + 19 O ( -0.02070 0.02299 0.03019 ) + 20 H ( -0.00460 -0.00668 -0.01498 ) + 21 H ( 0.00460 0.00668 0.01498 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.887683E-01 + |F|/nion = 0.422706E-02 + max|Fatom|= 0.432303E-01 ( 2.223eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04924 0.04879 -0.02610 ) + ( 0.07479 0.02091 -0.02847 ) + ( -0.01467 -0.02034 0.09384 ) + =================================================== + |S| = 0.14752E+00 + pressure = 0.547E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04519 + dE/db = 0.02051 + dE/dc = 0.09645 + dE/dalpha = 0.28929 + dE/dbeta = 0.13937 + dE/dgamma = -0.50302 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225617E+00 + main loop : 0.555982E+01 + epilogue : 0.362799E-01 + total : 0.582172E+01 + cputime/step: 0.138995E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331588E-01 0.828969E-02 + dot products : 0.347682E+00 0.869204E-01 + geodesic : 0.463324E-01 0.115831E-01 + ffm_dgemm : 0.139589E-01 0.348973E-02 + fmf_dgemm : 0.424151E-01 0.106038E-01 + m_diagonalize : 0.247097E-02 0.617743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144184E-01 0.360459E-02 + local pseudopotentials : 0.436687E-02 0.109172E-02 + non-local pseudopotentials : 0.567312E+00 0.141828E+00 + hartree potentials : 0.654936E-03 0.163734E-03 + ion-ion interaction : 0.123802E+01 0.309506E+00 + structure factors : 0.321996E-01 0.804991E-02 + phase factors : 0.581741E-04 0.145435E-04 + masking and packing : 0.443368E-01 0.110842E-01 + queue fft : 0.183028E+00 0.457571E-01 + queue fft (serial) : 0.992463E-01 0.248116E-01 + queue fft (message passing): 0.683088E-01 0.170772E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 100 -208.89574540 -4.3D-06 0.32787 0.10241 0.00069 0.00228 8174.2 + ok + + Forcing step in negative mode 1 eval=-2.1D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971570384788 48.00000000000000 2.8429615212388626E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.563 -0.181 0.834 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.618 b= 10.963 c= 10.048 + alpha= 89.752 beta= 90.214 gamma= 91.948 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62455700 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088795461E+03 -0.54290E-03 0.83626E-01 + 20 -0.2088804756E+03 -0.73349E-05 0.29230E-04 + 30 -0.2088804891E+03 -0.11510E-06 0.30951E-06 + 40 -0.2088804894E+03 -0.26831E-08 0.50417E-08 + 50 -0.2088804894E+03 -0.91592E-09 0.50663E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088804894E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2248710936E+02 ( 0.46848E+00/electron) + hartree energy : 0.4595820456E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5258025362E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2008252608E+03 ( -0.95631E+01/ion) + + kinetic (planewave) : 0.1482467326E+03 ( 0.30885E+01/electron) + V_local (planewave) : -0.1454995586E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4180353470E+01 ( -0.87091E-01/electron) + V_Coul (planewave) : 0.9191640911E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6799612022E+02 ( -0.14166E+01/electron) + Virial Coefficient : -0.8483129512E+00 + + orbital energies: + 0.6135138E+00 ( 16.695eV) + 0.5918047E+00 ( 16.104eV) + 0.5771599E+00 ( 15.705eV) + 0.5701251E+00 ( 15.514eV) + 0.5566381E+00 ( 15.147eV) + 0.5348119E+00 ( 14.553eV) + 0.5184594E+00 ( 14.108eV) + 0.5177143E+00 ( 14.088eV) + 0.4905355E+00 ( 13.348eV) + 0.4867952E+00 ( 13.246eV) + 0.4697241E+00 ( 12.782eV) + 0.4563642E+00 ( 12.418eV) + 0.4561880E+00 ( 12.414eV) + 0.4340615E+00 ( 11.812eV) + 0.4317017E+00 ( 11.747eV) + 0.4121870E+00 ( 11.216eV) + 0.4105189E+00 ( 11.171eV) + 0.3976401E+00 ( 10.820eV) + 0.3847294E+00 ( 10.469eV) + 0.3549487E+00 ( 9.659eV) + 0.3543876E+00 ( 9.643eV) + 0.3376935E+00 ( 9.189eV) + 0.3271133E+00 ( 8.901eV) + 0.3152365E+00 ( 8.578eV) + 0.2969430E+00 ( 8.080eV) + 0.2955133E+00 ( 8.041eV) + 0.2827125E+00 ( 7.693eV) + 0.2795625E+00 ( 7.607eV) + 0.2529776E+00 ( 6.884eV) + 0.2291902E+00 ( 6.237eV) + 0.2027027E+00 ( 5.516eV) + 0.2015824E+00 ( 5.485eV) + 0.1863287E+00 ( 5.070eV) + 0.1701090E+00 ( 4.629eV) + 0.1579792E+00 ( 4.299eV) + 0.1335327E+00 ( 3.634eV) + -0.7427924E-01 ( -2.021eV) + -0.8125154E-01 ( -2.211eV) + -0.1295500E+00 ( -3.525eV) + -0.1514401E+00 ( -4.121eV) + -0.1525855E+00 ( -4.152eV) + -0.1771105E+00 ( -4.819eV) + -0.1842161E+00 ( -5.013eV) + -0.2490429E+00 ( -6.777eV) + -0.2507902E+00 ( -6.824eV) + -0.2820521E+00 ( -7.675eV) + -0.3056178E+00 ( -8.316eV) + -0.4076955E+00 ( -11.094eV) + + Total PSPW energy : -0.2088804894E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306442E+01 + main loop : 0.158485E+02 + epilogue : 0.362890E-01 + total : 0.189492E+02 + cputime/step: 0.163387E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.118991E+00 0.122672E-02 + dot products : 0.320748E+01 0.330668E-01 + geodesic : 0.310648E+01 0.320256E-01 + ffm_dgemm : 0.528597E+00 0.544945E-02 + fmf_dgemm : 0.229070E+01 0.236155E-01 + m_diagonalize : 0.505347E-01 0.520977E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.342006E+00 0.352583E-02 + local pseudopotentials : 0.585079E-03 0.603174E-05 + non-local pseudopotentials : 0.408655E+01 0.421294E-01 + hartree potentials : 0.151556E-01 0.156243E-03 + ion-ion interaction : 0.147957E+01 0.152533E-01 + structure factors : 0.123109E+00 0.126917E-02 + phase factors : 0.720024E-04 0.742293E-06 + masking and packing : 0.447230E+00 0.461061E-02 + queue fft : 0.449622E+01 0.463528E-01 + queue fft (serial) : 0.241182E+01 0.248641E-01 + queue fft (message passing): 0.169783E+01 0.175034E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:48 2011 <<< + Line search: + step= 0.24 grad=-9.9D-02 hess= 6.7D-01 energy= -208.880489 mode=bracket + new step= 0.07 predicted energy= -208.899401 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.167 0.831 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.768 beta= 90.260 gamma= 91.816 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498030 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088772635E+03 -0.26746E-03 0.40571E-01 + 20 -0.2088777220E+03 -0.35413E-05 0.13615E-04 + 30 -0.2088777285E+03 -0.57342E-07 0.15849E-06 + 40 -0.2088777287E+03 -0.14684E-08 0.25027E-08 + 50 -0.2088777287E+03 -0.71557E-09 0.16110E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088777287E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2244030476E+02 ( 0.46751E+00/electron) + hartree energy : 0.4592503282E+02 ( 0.95677E+00/electron) + exc-corr energy : -0.5256166783E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2008036286E+03 ( -0.95621E+01/ion) + + kinetic (planewave) : 0.1481556779E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454193215E+03 ( -0.30296E+01/electron) + V_nl (planewave) : -0.4173821457E+01 ( -0.86955E-01/electron) + V_Coul (planewave) : 0.9185006564E+02 ( 0.19135E+01/electron) + V_xc. (planewave) : -0.6797229582E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8485356412E+00 + + orbital energies: + 0.6141086E+00 ( 16.711eV) + 0.5999824E+00 ( 16.326eV) + 0.5796875E+00 ( 15.774eV) + 0.5736870E+00 ( 15.611eV) + 0.5540591E+00 ( 15.077eV) + 0.5336352E+00 ( 14.521eV) + 0.5194884E+00 ( 14.136eV) + 0.5163826E+00 ( 14.052eV) + 0.4922535E+00 ( 13.395eV) + 0.4865698E+00 ( 13.240eV) + 0.4655585E+00 ( 12.669eV) + 0.4650205E+00 ( 12.654eV) + 0.4555232E+00 ( 12.396eV) + 0.4282148E+00 ( 11.652eV) + 0.4278151E+00 ( 11.642eV) + 0.4130310E+00 ( 11.239eV) + 0.4120477E+00 ( 11.212eV) + 0.3957758E+00 ( 10.770eV) + 0.3847147E+00 ( 10.469eV) + 0.3590291E+00 ( 9.770eV) + 0.3485011E+00 ( 9.483eV) + 0.3321028E+00 ( 9.037eV) + 0.3260527E+00 ( 8.872eV) + 0.3123636E+00 ( 8.500eV) + 0.3011818E+00 ( 8.196eV) + 0.2914958E+00 ( 7.932eV) + 0.2881372E+00 ( 7.841eV) + 0.2746749E+00 ( 7.474eV) + 0.2524028E+00 ( 6.868eV) + 0.2245378E+00 ( 6.110eV) + 0.1995235E+00 ( 5.429eV) + 0.1969317E+00 ( 5.359eV) + 0.1923556E+00 ( 5.234eV) + 0.1644428E+00 ( 4.475eV) + 0.1635639E+00 ( 4.451eV) + 0.1242674E+00 ( 3.382eV) + -0.6634893E-01 ( -1.805eV) + -0.8136362E-01 ( -2.214eV) + -0.1242272E+00 ( -3.380eV) + -0.1522406E+00 ( -4.143eV) + -0.1594124E+00 ( -4.338eV) + -0.1773292E+00 ( -4.825eV) + -0.1867587E+00 ( -5.082eV) + -0.2408224E+00 ( -6.553eV) + -0.2531314E+00 ( -6.888eV) + -0.2864418E+00 ( -7.795eV) + -0.3117954E+00 ( -8.484eV) + -0.4090961E+00 ( -11.132eV) + + Total PSPW energy : -0.2088777287E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306251E+01 + main loop : 0.167036E+02 + epilogue : 0.376611E-01 + total : 0.198037E+02 + cputime/step: 0.173996E+00 ( 96 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.118967E+00 0.123924E-02 + dot products : 0.391359E+01 0.407666E-01 + geodesic : 0.295961E+01 0.308293E-01 + ffm_dgemm : 0.541683E+00 0.564253E-02 + fmf_dgemm : 0.213551E+01 0.222449E-01 + m_diagonalize : 0.508528E-01 0.529716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338990E+00 0.353115E-02 + local pseudopotentials : 0.580072E-03 0.604242E-05 + non-local pseudopotentials : 0.482300E+01 0.502396E-01 + hartree potentials : 0.151625E-01 0.157942E-03 + ion-ion interaction : 0.147747E+01 0.153904E-01 + structure factors : 0.134564E+00 0.140171E-02 + phase factors : 0.627041E-04 0.653168E-06 + masking and packing : 0.461092E+00 0.480305E-02 + queue fft : 0.458947E+01 0.478070E-01 + queue fft (serial) : 0.238936E+01 0.248891E-01 + queue fft (message passing): 0.178986E+01 0.186443E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:25:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.966 c= 10.050 + alpha= 89.774 beta= 90.275 gamma= 91.772 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512077 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088942539E+03 -0.35580E-04 0.45062E-02 + 20 -0.2088943143E+03 -0.46456E-06 0.19418E-05 + 30 -0.2088943152E+03 -0.78782E-08 0.21355E-07 + 40 -0.2088943152E+03 -0.89604E-09 0.24410E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943152E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2242301552E+02 ( 0.46715E+00/electron) + hartree energy : 0.4594133097E+02 ( 0.95711E+00/electron) + exc-corr energy : -0.5255992970E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007863244E+03 ( -0.95613E+01/ion) + + kinetic (planewave) : 0.1481789141E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454695308E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4198775349E+01 ( -0.87474E-01/electron) + V_Coul (planewave) : 0.9188266193E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6797025441E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486760707E+00 + + orbital energies: + 0.6148679E+00 ( 16.732eV) + 0.6014149E+00 ( 16.365eV) + 0.5801100E+00 ( 15.786eV) + 0.5746172E+00 ( 15.636eV) + 0.5534427E+00 ( 15.060eV) + 0.5327944E+00 ( 14.498eV) + 0.5200194E+00 ( 14.151eV) + 0.5159011E+00 ( 14.038eV) + 0.4935961E+00 ( 13.432eV) + 0.4869021E+00 ( 13.249eV) + 0.4673757E+00 ( 12.718eV) + 0.4646493E+00 ( 12.644eV) + 0.4555884E+00 ( 12.397eV) + 0.4268578E+00 ( 11.615eV) + 0.4268465E+00 ( 11.615eV) + 0.4125075E+00 ( 11.225eV) + 0.4122613E+00 ( 11.218eV) + 0.3950174E+00 ( 10.749eV) + 0.3843094E+00 ( 10.458eV) + 0.3605059E+00 ( 9.810eV) + 0.3472416E+00 ( 9.449eV) + 0.3303075E+00 ( 8.988eV) + 0.3246156E+00 ( 8.833eV) + 0.3106601E+00 ( 8.454eV) + 0.3025836E+00 ( 8.234eV) + 0.2898646E+00 ( 7.888eV) + 0.2893155E+00 ( 7.873eV) + 0.2732044E+00 ( 7.434eV) + 0.2525035E+00 ( 6.871eV) + 0.2229296E+00 ( 6.066eV) + 0.1982041E+00 ( 5.393eV) + 0.1952355E+00 ( 5.313eV) + 0.1945886E+00 ( 5.295eV) + 0.1645570E+00 ( 4.478eV) + 0.1632689E+00 ( 4.443eV) + 0.1211248E+00 ( 3.296eV) + -0.6360360E-01 ( -1.731eV) + -0.8154198E-01 ( -2.219eV) + -0.1229891E+00 ( -3.347eV) + -0.1518791E+00 ( -4.133eV) + -0.1615224E+00 ( -4.395eV) + -0.1768478E+00 ( -4.812eV) + -0.1868458E+00 ( -5.084eV) + -0.2388881E+00 ( -6.501eV) + -0.2538027E+00 ( -6.906eV) + -0.2877558E+00 ( -7.830eV) + -0.3134064E+00 ( -8.528eV) + -0.4091990E+00 ( -11.135eV) + + Total PSPW energy : -0.2088943152E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305226E+01 + main loop : 0.134674E+02 + epilogue : 0.373549E-01 + total : 0.165570E+02 + cputime/step: 0.164237E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100700E+00 0.122805E-02 + dot products : 0.289989E+01 0.353646E-01 + geodesic : 0.246121E+01 0.300148E-01 + ffm_dgemm : 0.450985E+00 0.549982E-02 + fmf_dgemm : 0.182440E+01 0.222487E-01 + m_diagonalize : 0.425310E-01 0.518671E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289090E+00 0.352549E-02 + local pseudopotentials : 0.585794E-03 0.714383E-05 + non-local pseudopotentials : 0.361076E+01 0.440336E-01 + hartree potentials : 0.131490E-01 0.160354E-03 + ion-ion interaction : 0.118027E+01 0.143936E-01 + structure factors : 0.105973E+00 0.129235E-02 + phase factors : 0.638962E-04 0.779222E-06 + masking and packing : 0.377264E+00 0.460078E-02 + queue fft : 0.382158E+01 0.466046E-01 + queue fft (serial) : 0.204503E+01 0.249394E-01 + queue fft (message passing): 0.144410E+01 0.176110E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:25:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.743 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521466 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957320E+03 -0.15706E-04 0.20085E-02 + 20 -0.2088957584E+03 -0.19597E-06 0.79336E-06 + 30 -0.2088957588E+03 -0.33715E-08 0.91607E-08 + 40 -0.2088957588E+03 -0.66360E-09 0.79199E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957588E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241407993E+02 ( 0.46696E+00/electron) + hartree energy : 0.4594564083E+02 ( 0.95720E+00/electron) + exc-corr energy : -0.5255659997E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007736226E+03 ( -0.95606E+01/ion) + + kinetic (planewave) : 0.1481708008E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454786996E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4203278314E+01 ( -0.87568E-01/electron) + V_Coul (planewave) : 0.9189128166E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796602465E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487280908E+00 + + orbital energies: + 0.6155637E+00 ( 16.750eV) + 0.6025341E+00 ( 16.396eV) + 0.5802973E+00 ( 15.791eV) + 0.5751895E+00 ( 15.652eV) + 0.5531931E+00 ( 15.053eV) + 0.5325276E+00 ( 14.491eV) + 0.5203860E+00 ( 14.161eV) + 0.5157858E+00 ( 14.035eV) + 0.4946970E+00 ( 13.461eV) + 0.4872198E+00 ( 13.258eV) + 0.4687994E+00 ( 12.757eV) + 0.4645127E+00 ( 12.640eV) + 0.4556040E+00 ( 12.398eV) + 0.4262554E+00 ( 11.599eV) + 0.4261036E+00 ( 11.595eV) + 0.4128265E+00 ( 11.234eV) + 0.4115319E+00 ( 11.198eV) + 0.3943749E+00 ( 10.732eV) + 0.3840116E+00 ( 10.450eV) + 0.3613276E+00 ( 9.832eV) + 0.3464358E+00 ( 9.427eV) + 0.3298219E+00 ( 8.975eV) + 0.3231846E+00 ( 8.794eV) + 0.3095431E+00 ( 8.423eV) + 0.3035084E+00 ( 8.259eV) + 0.2911956E+00 ( 7.924eV) + 0.2880428E+00 ( 7.838eV) + 0.2722733E+00 ( 7.409eV) + 0.2525524E+00 ( 6.872eV) + 0.2218085E+00 ( 6.036eV) + 0.1977422E+00 ( 5.381eV) + 0.1957253E+00 ( 5.326eV) + 0.1940033E+00 ( 5.279eV) + 0.1650629E+00 ( 4.492eV) + 0.1627602E+00 ( 4.429eV) + 0.1192200E+00 ( 3.244eV) + -0.6190503E-01 ( -1.685eV) + -0.8176407E-01 ( -2.225eV) + -0.1223806E+00 ( -3.330eV) + -0.1516253E+00 ( -4.126eV) + -0.1629851E+00 ( -4.435eV) + -0.1764800E+00 ( -4.802eV) + -0.1867786E+00 ( -5.083eV) + -0.2379198E+00 ( -6.474eV) + -0.2543598E+00 ( -6.922eV) + -0.2886760E+00 ( -7.855eV) + -0.3144443E+00 ( -8.557eV) + -0.4092633E+00 ( -11.137eV) + + Total PSPW energy : -0.2088957588E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304538E+01 + main loop : 0.126133E+02 + epilogue : 0.388350E-01 + total : 0.156975E+02 + cputime/step: 0.161709E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.952432E-01 0.122107E-02 + dot products : 0.257128E+01 0.329651E-01 + geodesic : 0.238594E+01 0.305890E-01 + ffm_dgemm : 0.417413E+00 0.535145E-02 + fmf_dgemm : 0.179421E+01 0.230027E-01 + m_diagonalize : 0.401356E-01 0.514559E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274976E+00 0.352533E-02 + local pseudopotentials : 0.585079E-03 0.750102E-05 + non-local pseudopotentials : 0.334341E+01 0.428643E-01 + hartree potentials : 0.120409E-01 0.154370E-03 + ion-ion interaction : 0.118018E+01 0.151306E-01 + structure factors : 0.996149E-01 0.127711E-02 + phase factors : 0.677109E-04 0.868088E-06 + masking and packing : 0.352302E+00 0.451669E-02 + queue fft : 0.358625E+01 0.459776E-01 + queue fft (serial) : 0.194011E+01 0.248732E-01 + queue fft (message passing): 0.134090E+01 0.171911E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:25:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.576 -0.156 0.828 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.630 b= 10.968 c= 10.051 + alpha= 89.781 beta= 90.296 gamma= 91.714 + omega= 730.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62530874 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088935941E+03 -0.15419E-04 0.20112E-02 + 20 -0.2088936201E+03 -0.19364E-06 0.79194E-06 + 30 -0.2088936204E+03 -0.35813E-08 0.91428E-08 + 40 -0.2088936204E+03 -0.76912E-09 0.86539E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088936204E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2240670299E+02 ( 0.46681E+00/electron) + hartree energy : 0.4594804672E+02 ( 0.95725E+00/electron) + exc-corr energy : -0.5255239019E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007605109E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481525777E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1454802374E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4201106324E+01 ( -0.87523E-01/electron) + V_Coul (planewave) : 0.9189609343E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6796062438E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8487592768E+00 + + orbital energies: + 0.6163275E+00 ( 16.771eV) + 0.6035763E+00 ( 16.424eV) + 0.5805455E+00 ( 15.798eV) + 0.5757765E+00 ( 15.668eV) + 0.5529375E+00 ( 15.046eV) + 0.5322503E+00 ( 14.483eV) + 0.5207945E+00 ( 14.172eV) + 0.5157017E+00 ( 14.033eV) + 0.4958851E+00 ( 13.494eV) + 0.4875721E+00 ( 13.268eV) + 0.4699526E+00 ( 12.788eV) + 0.4645069E+00 ( 12.640eV) + 0.4556883E+00 ( 12.400eV) + 0.4256763E+00 ( 11.583eV) + 0.4252958E+00 ( 11.573eV) + 0.4129496E+00 ( 11.237eV) + 0.4106549E+00 ( 11.175eV) + 0.3938363E+00 ( 10.717eV) + 0.3836961E+00 ( 10.441eV) + 0.3620290E+00 ( 9.851eV) + 0.3458717E+00 ( 9.412eV) + 0.3297265E+00 ( 8.972eV) + 0.3216554E+00 ( 8.753eV) + 0.3084997E+00 ( 8.395eV) + 0.3043469E+00 ( 8.282eV) + 0.2925887E+00 ( 7.962eV) + 0.2867318E+00 ( 7.802eV) + 0.2716500E+00 ( 7.392eV) + 0.2526247E+00 ( 6.874eV) + 0.2207476E+00 ( 6.007eV) + 0.1984973E+00 ( 5.401eV) + 0.1954393E+00 ( 5.318eV) + 0.1928354E+00 ( 5.247eV) + 0.1654574E+00 ( 4.502eV) + 0.1625039E+00 ( 4.422eV) + 0.1175812E+00 ( 3.200eV) + -0.6031401E-01 ( -1.641eV) + -0.8207569E-01 ( -2.233eV) + -0.1219276E+00 ( -3.318eV) + -0.1513538E+00 ( -4.119eV) + -0.1644342E+00 ( -4.475eV) + -0.1760418E+00 ( -4.790eV) + -0.1865492E+00 ( -5.076eV) + -0.2371456E+00 ( -6.453eV) + -0.2549424E+00 ( -6.937eV) + -0.2895542E+00 ( -7.879eV) + -0.3154317E+00 ( -8.583eV) + -0.4092889E+00 ( -11.137eV) + + Total PSPW energy : -0.2088936204E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304696E+01 + main loop : 0.122746E+02 + epilogue : 0.371408E-01 + total : 0.153587E+02 + cputime/step: 0.161508E+00 ( 76 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.935023E-01 0.123029E-02 + dot products : 0.245166E+01 0.322587E-01 + geodesic : 0.219302E+01 0.288556E-01 + ffm_dgemm : 0.419266E+00 0.551666E-02 + fmf_dgemm : 0.175568E+01 0.231011E-01 + m_diagonalize : 0.406523E-01 0.534898E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268074E+00 0.352729E-02 + local pseudopotentials : 0.595093E-03 0.783017E-05 + non-local pseudopotentials : 0.324155E+01 0.426519E-01 + hartree potentials : 0.124359E-01 0.163630E-03 + ion-ion interaction : 0.118442E+01 0.155845E-01 + structure factors : 0.984440E-01 0.129532E-02 + phase factors : 0.648499E-04 0.853288E-06 + masking and packing : 0.341942E+00 0.449924E-02 + queue fft : 0.351505E+01 0.462507E-01 + queue fft (serial) : 0.188851E+01 0.248489E-01 + queue fft (message passing): 0.132503E+01 0.174347E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:25:56 2011 <<< +warning: line search wanted E= -208.899401 found E= -208.877729 Flipped sign to alpha=-0.02 + + -------- + Step 101 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06447084 5.29550549 3.28089112 + 2 Si 14.0000 4.12779578 5.50873660 7.55008913 + 3 Si 14.0000 1.07141280 9.77751555 4.39282713 + 4 Si 14.0000 4.12085383 1.02672654 6.43815312 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83436134 7.69886467 8.98464687 + 7 Mg 12.0000 4.35790528 3.10537742 1.84633338 + 8 O 8.0000 0.96482100 8.22378074 1.87142317 + 9 O 8.0000 4.22744562 2.58046135 8.95955708 + 10 O 8.0000 3.58402847 6.72178790 4.33695881 + 11 O 8.0000 1.60823815 4.08245419 6.49402145 + 12 O 8.0000 1.60626070 4.45414452 0.42287808 + 13 O 8.0000 3.58600593 6.35009757 10.40810217 + 14 O 8.0000 1.71330130 1.37673359 2.72353323 + 15 O 8.0000 3.47896532 9.42750850 8.10744702 + 16 O 8.0000 4.52729602 10.40126315 3.92009934 + 17 O 8.0000 0.66497061 0.40297894 6.91088091 + 18 O 8.0000 -0.04459482 7.33072369 5.87580009 + 19 O 8.0000 5.23686144 3.47351840 4.95518016 + 20 H 1.0000 4.63646717 7.47960899 2.99465516 + 21 H 1.0000 0.55579945 3.32463310 7.83632509 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.743 + omega= 730.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995873495738 47.99999999999999 4.1265042618476855E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.743 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521466 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957348E+03 -0.14047E-04 0.20118E-02 + 20 -0.2088957584E+03 -0.17799E-06 0.72392E-06 + 30 -0.2088957588E+03 -0.32271E-08 0.81973E-08 + 40 -0.2088957588E+03 -0.68657E-09 0.78290E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957588E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241408260E+02 ( 0.46696E+00/electron) + hartree energy : 0.4594564404E+02 ( 0.95720E+00/electron) + exc-corr energy : -0.5255660087E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007736226E+03 ( -0.95606E+01/ion) + + kinetic (planewave) : 0.1481708031E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454787053E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4203277216E+01 ( -0.87568E-01/electron) + V_Coul (planewave) : 0.9189128807E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796602608E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487280751E+00 + + orbital energies: + 0.6155638E+00 ( 16.750eV) + 0.6025344E+00 ( 16.396eV) + 0.5802973E+00 ( 15.791eV) + 0.5751899E+00 ( 15.652eV) + 0.5531932E+00 ( 15.053eV) + 0.5325276E+00 ( 14.491eV) + 0.5203859E+00 ( 14.161eV) + 0.5157856E+00 ( 14.035eV) + 0.4946970E+00 ( 13.461eV) + 0.4872196E+00 ( 13.258eV) + 0.4687996E+00 ( 12.757eV) + 0.4645126E+00 ( 12.640eV) + 0.4556042E+00 ( 12.398eV) + 0.4262556E+00 ( 11.599eV) + 0.4261038E+00 ( 11.595eV) + 0.4128266E+00 ( 11.234eV) + 0.4115322E+00 ( 11.198eV) + 0.3943751E+00 ( 10.732eV) + 0.3840117E+00 ( 10.450eV) + 0.3613279E+00 ( 9.832eV) + 0.3464360E+00 ( 9.427eV) + 0.3298219E+00 ( 8.975eV) + 0.3231842E+00 ( 8.794eV) + 0.3095436E+00 ( 8.423eV) + 0.3035087E+00 ( 8.259eV) + 0.2911954E+00 ( 7.924eV) + 0.2880426E+00 ( 7.838eV) + 0.2722733E+00 ( 7.409eV) + 0.2525523E+00 ( 6.872eV) + 0.2218085E+00 ( 6.036eV) + 0.1977421E+00 ( 5.381eV) + 0.1957252E+00 ( 5.326eV) + 0.1940032E+00 ( 5.279eV) + 0.1650628E+00 ( 4.492eV) + 0.1627598E+00 ( 4.429eV) + 0.1192199E+00 ( 3.244eV) + -0.6190477E-01 ( -1.685eV) + -0.8176425E-01 ( -2.225eV) + -0.1223806E+00 ( -3.330eV) + -0.1516249E+00 ( -4.126eV) + -0.1629846E+00 ( -4.435eV) + -0.1764802E+00 ( -4.802eV) + -0.1867789E+00 ( -5.083eV) + -0.2379194E+00 ( -6.474eV) + -0.2543604E+00 ( -6.922eV) + -0.2886761E+00 ( -7.855eV) + -0.3144441E+00 ( -8.557eV) + -0.4092636E+00 ( -11.137eV) + + Total PSPW energy : -0.2088957588E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00052 -0.01025 0.00706 ) + 2 Si ( 0.00052 0.01025 -0.00706 ) + 3 Si ( 0.00965 -0.00938 -0.00436 ) + 4 Si ( -0.00965 0.00938 0.00436 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01217 -0.01028 -0.00216 ) + 7 Mg ( 0.01217 0.01028 0.00216 ) + 8 O ( 0.01138 -0.00259 0.00011 ) + 9 O ( -0.01138 0.00259 -0.00011 ) + 10 O ( 0.01302 0.00182 0.01096 ) + 11 O ( -0.01302 -0.00182 -0.01096 ) + 12 O ( -0.00084 -0.00878 0.00473 ) + 13 O ( 0.00084 0.00878 -0.00473 ) + 14 O ( -0.00729 0.00073 0.00798 ) + 15 O ( 0.00729 -0.00073 -0.00798 ) + 16 O ( -0.01290 -0.00083 0.02288 ) + 17 O ( 0.01290 0.00083 -0.02288 ) + 18 O ( 0.01987 -0.02388 -0.03172 ) + 19 O ( -0.01987 0.02388 0.03172 ) + 20 H ( -0.00454 -0.00716 -0.01455 ) + 21 H ( 0.00454 0.00716 0.01455 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.917206E-01 + |F|/nion = 0.436765E-02 + max|Fatom|= 0.443986E-01 ( 2.283eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04793 0.04894 -0.02587 ) + ( 0.07499 0.02042 -0.02882 ) + ( -0.01429 -0.02064 0.09483 ) + =================================================== + |S| = 0.14783E+00 + pressure = 0.544E-01 au + = 0.160E+02 Mbar + = 0.160E+04 GPa + = 0.158E+08 atm + + + dE/da = 0.04395 + dE/db = 0.02001 + dE/dc = 0.09740 + dE/dalpha = 0.29266 + dE/dbeta = 0.13583 + dE/dgamma = -0.50414 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306466E+01 + main loop : 0.180153E+02 + epilogue : 0.479729E-01 + total : 0.211279E+02 + cputime/step: 0.233965E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.123702E+00 0.160652E-02 + dot products : 0.318438E+01 0.413556E-01 + geodesic : 0.234796E+01 0.304930E-01 + ffm_dgemm : 0.434371E+00 0.564118E-02 + fmf_dgemm : 0.187229E+01 0.243155E-01 + m_diagonalize : 0.406148E-01 0.527465E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271727E+00 0.352892E-02 + local pseudopotentials : 0.445294E-02 0.578304E-04 + non-local pseudopotentials : 0.420147E+01 0.545645E-01 + hartree potentials : 0.127366E-01 0.165410E-03 + ion-ion interaction : 0.212600E+01 0.276103E-01 + structure factors : 0.122752E+00 0.159418E-02 + phase factors : 0.650883E-04 0.845302E-06 + masking and packing : 0.384101E+00 0.498833E-02 + queue fft : 0.370970E+01 0.481780E-01 + queue fft (serial) : 0.193957E+01 0.251892E-01 + queue fft (message passing): 0.144123E+01 0.187173E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 101 -208.89575878 -1.3D-05 0.34200 0.10557 0.00069 0.00228 8281.7 + ok + + Forcing step in negative mode 1 eval=-2.1D+01 grad= 9.3D-02 step=-9.0D-03 + Restricting large step in mode 2 eval= 8.2D-01 step=-3.7D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.25 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967654973837 48.00000000000001 3.2345026162516888E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.178 0.832 > + a2=< -0.077 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.619 b= 10.963 c= 10.048 + alpha= 89.753 beta= 90.235 gamma= 91.917 + omega= 728.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62465372 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:26:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088794590E+03 -0.53676E-03 0.81369E-01 + 20 -0.2088803772E+03 -0.71838E-05 0.29088E-04 + 30 -0.2088803904E+03 -0.11297E-06 0.30224E-06 + 40 -0.2088803907E+03 -0.26138E-08 0.49499E-08 + 50 -0.2088803907E+03 -0.89109E-09 0.49246E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088803907E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2248057879E+02 ( 0.46835E+00/electron) + hartree energy : 0.4595132513E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5257647239E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2008244165E+03 ( -0.95631E+01/ion) + + kinetic (planewave) : 0.1482266468E+03 ( 0.30881E+01/electron) + V_local (planewave) : -0.1454802235E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4177250330E+01 ( -0.87026E-01/electron) + V_Coul (planewave) : 0.9190265026E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6799124450E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8483364545E+00 + + orbital energies: + 0.6133952E+00 ( 16.691eV) + 0.5929455E+00 ( 16.135eV) + 0.5774654E+00 ( 15.714eV) + 0.5707178E+00 ( 15.530eV) + 0.5563478E+00 ( 15.139eV) + 0.5346809E+00 ( 14.550eV) + 0.5181560E+00 ( 14.100eV) + 0.5176729E+00 ( 14.087eV) + 0.4905626E+00 ( 13.349eV) + 0.4864631E+00 ( 13.237eV) + 0.4690464E+00 ( 12.764eV) + 0.4575107E+00 ( 12.450eV) + 0.4561067E+00 ( 12.411eV) + 0.4330157E+00 ( 11.783eV) + 0.4313029E+00 ( 11.736eV) + 0.4123278E+00 ( 11.220eV) + 0.4106765E+00 ( 11.175eV) + 0.3975737E+00 ( 10.819eV) + 0.3849085E+00 ( 10.474eV) + 0.3549811E+00 ( 9.660eV) + 0.3538997E+00 ( 9.630eV) + 0.3371881E+00 ( 9.175eV) + 0.3271134E+00 ( 8.901eV) + 0.3150920E+00 ( 8.574eV) + 0.2963716E+00 ( 8.065eV) + 0.2961418E+00 ( 8.058eV) + 0.2833277E+00 ( 7.710eV) + 0.2789451E+00 ( 7.591eV) + 0.2528383E+00 ( 6.880eV) + 0.2285213E+00 ( 6.218eV) + 0.2023746E+00 ( 5.507eV) + 0.2009064E+00 ( 5.467eV) + 0.1869540E+00 ( 5.087eV) + 0.1692854E+00 ( 4.607eV) + 0.1588917E+00 ( 4.324eV) + 0.1324936E+00 ( 3.605eV) + -0.7344281E-01 ( -1.998eV) + -0.8147469E-01 ( -2.217eV) + -0.1287272E+00 ( -3.503eV) + -0.1514773E+00 ( -4.122eV) + -0.1532233E+00 ( -4.169eV) + -0.1770476E+00 ( -4.818eV) + -0.1847425E+00 ( -5.027eV) + -0.2476389E+00 ( -6.739eV) + -0.2512400E+00 ( -6.837eV) + -0.2827605E+00 ( -7.694eV) + -0.3062434E+00 ( -8.333eV) + -0.4078940E+00 ( -11.099eV) + + Total PSPW energy : -0.2088803907E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306617E+01 + main loop : 0.156043E+02 + epilogue : 0.370350E-01 + total : 0.187075E+02 + cputime/step: 0.160869E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.118963E+00 0.122643E-02 + dot products : 0.313343E+01 0.323034E-01 + geodesic : 0.305647E+01 0.315100E-01 + ffm_dgemm : 0.524876E+00 0.541110E-02 + fmf_dgemm : 0.225750E+01 0.232732E-01 + m_diagonalize : 0.503585E-01 0.519160E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.341602E+00 0.352167E-02 + local pseudopotentials : 0.581026E-03 0.598996E-05 + non-local pseudopotentials : 0.401926E+01 0.414357E-01 + hartree potentials : 0.147307E-01 0.151863E-03 + ion-ion interaction : 0.147625E+01 0.152190E-01 + structure factors : 0.122236E+00 0.126017E-02 + phase factors : 0.703335E-04 0.725087E-06 + masking and packing : 0.441721E+00 0.455383E-02 + queue fft : 0.443969E+01 0.457700E-01 + queue fft (serial) : 0.240315E+01 0.247748E-01 + queue fft (message passing): 0.166003E+01 0.171137E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:36 2011 <<< + Line search: + step= 0.25 grad=-9.6D-02 hess= 6.3D-01 energy= -208.880391 mode=bracket + new step= 0.08 predicted energy= -208.899382 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.165 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.770 beta= 90.270 gamma= 91.796 + omega= 729.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62504343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:26:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088916629E+03 -0.27372E-03 0.39622E-01 + 20 -0.2088921314E+03 -0.36150E-05 0.14359E-04 + 30 -0.2088921382E+03 -0.58006E-07 0.16444E-06 + 40 -0.2088921383E+03 -0.14843E-08 0.24619E-08 + 50 -0.2088921383E+03 -0.72471E-09 0.16025E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088921383E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243189964E+02 ( 0.46733E+00/electron) + hartree energy : 0.4593775716E+02 ( 0.95704E+00/electron) + exc-corr energy : -0.5256246408E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007972641E+03 ( -0.95618E+01/ion) + + kinetic (planewave) : 0.1481827212E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454602696E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4192618894E+01 ( -0.87346E-01/electron) + V_Coul (planewave) : 0.9187551431E+02 ( 0.19141E+01/electron) + V_xc. (planewave) : -0.6797344737E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486200047E+00 + + orbital energies: + 0.6144948E+00 ( 16.721eV) + 0.6003589E+00 ( 16.337eV) + 0.5797332E+00 ( 15.775eV) + 0.5738958E+00 ( 15.617eV) + 0.5538412E+00 ( 15.071eV) + 0.5329332E+00 ( 14.502eV) + 0.5195782E+00 ( 14.139eV) + 0.5159664E+00 ( 14.040eV) + 0.4926525E+00 ( 13.406eV) + 0.4866245E+00 ( 13.242eV) + 0.4659698E+00 ( 12.680eV) + 0.4651045E+00 ( 12.656eV) + 0.4555372E+00 ( 12.396eV) + 0.4276638E+00 ( 11.637eV) + 0.4275425E+00 ( 11.634eV) + 0.4127753E+00 ( 11.232eV) + 0.4122335E+00 ( 11.218eV) + 0.3955194E+00 ( 10.763eV) + 0.3846165E+00 ( 10.466eV) + 0.3596442E+00 ( 9.786eV) + 0.3479659E+00 ( 9.469eV) + 0.3311609E+00 ( 9.011eV) + 0.3255952E+00 ( 8.860eV) + 0.3117370E+00 ( 8.483eV) + 0.3017962E+00 ( 8.212eV) + 0.2905895E+00 ( 7.907eV) + 0.2885491E+00 ( 7.852eV) + 0.2740746E+00 ( 7.458eV) + 0.2524729E+00 ( 6.870eV) + 0.2239488E+00 ( 6.094eV) + 0.1990639E+00 ( 5.417eV) + 0.1962327E+00 ( 5.340eV) + 0.1931569E+00 ( 5.256eV) + 0.1639544E+00 ( 4.461eV) + 0.1638311E+00 ( 4.458eV) + 0.1231378E+00 ( 3.351eV) + -0.6531611E-01 ( -1.777eV) + -0.8143941E-01 ( -2.216eV) + -0.1237230E+00 ( -3.367eV) + -0.1519864E+00 ( -4.136eV) + -0.1600069E+00 ( -4.354eV) + -0.1770863E+00 ( -4.819eV) + -0.1868114E+00 ( -5.083eV) + -0.2399785E+00 ( -6.530eV) + -0.2533693E+00 ( -6.895eV) + -0.2869060E+00 ( -7.807eV) + -0.3122733E+00 ( -8.497eV) + -0.4091061E+00 ( -11.132eV) + + Total PSPW energy : -0.2088921383E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304766E+01 + main loop : 0.155411E+02 + epilogue : 0.365410E-01 + total : 0.186253E+02 + cputime/step: 0.163591E+00 ( 95 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.116405E+00 0.122531E-02 + dot products : 0.311690E+01 0.328095E-01 + geodesic : 0.297399E+01 0.313051E-01 + ffm_dgemm : 0.514819E+00 0.541915E-02 + fmf_dgemm : 0.223154E+01 0.234899E-01 + m_diagonalize : 0.494542E-01 0.520571E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335692E+00 0.353360E-02 + local pseudopotentials : 0.581980E-03 0.612610E-05 + non-local pseudopotentials : 0.404340E+01 0.425621E-01 + hartree potentials : 0.149591E-01 0.157464E-03 + ion-ion interaction : 0.148041E+01 0.155832E-01 + structure factors : 0.121297E+00 0.127681E-02 + phase factors : 0.660419E-04 0.695178E-06 + masking and packing : 0.422358E+00 0.444587E-02 + queue fft : 0.437492E+01 0.460518E-01 + queue fft (serial) : 0.236272E+01 0.248708E-01 + queue fft (message passing): 0.164274E+01 0.172920E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.282 gamma= 91.756 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517179 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:26:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956511E+03 -0.33237E-04 0.43276E-02 + 20 -0.2088957071E+03 -0.41655E-06 0.17162E-05 + 30 -0.2088957078E+03 -0.71288E-08 0.19316E-07 + 40 -0.2088957079E+03 -0.80553E-09 0.23300E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:27:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957079E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241800623E+02 ( 0.46704E+00/electron) + hartree energy : 0.4594378903E+02 ( 0.95716E+00/electron) + exc-corr energy : -0.5255826122E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007798007E+03 ( -0.95609E+01/ion) + + kinetic (planewave) : 0.1481756476E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454753278E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4201754780E+01 ( -0.87537E-01/electron) + V_Coul (planewave) : 0.9188757807E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6796813685E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487065412E+00 + + orbital energies: + 0.6152468E+00 ( 16.742eV) + 0.6020519E+00 ( 16.383eV) + 0.5801444E+00 ( 15.787eV) + 0.5748703E+00 ( 15.643eV) + 0.5533876E+00 ( 15.059eV) + 0.5326465E+00 ( 14.494eV) + 0.5201859E+00 ( 14.155eV) + 0.5158426E+00 ( 14.037eV) + 0.4941403E+00 ( 13.446eV) + 0.4870517E+00 ( 13.253eV) + 0.4681081E+00 ( 12.738eV) + 0.4645917E+00 ( 12.642eV) + 0.4555980E+00 ( 12.398eV) + 0.4265522E+00 ( 11.607eV) + 0.4264906E+00 ( 11.605eV) + 0.4127041E+00 ( 11.230eV) + 0.4118605E+00 ( 11.207eV) + 0.3946369E+00 ( 10.739eV) + 0.3841760E+00 ( 10.454eV) + 0.3609493E+00 ( 9.822eV) + 0.3467277E+00 ( 9.435eV) + 0.3300380E+00 ( 8.981eV) + 0.3238794E+00 ( 8.813eV) + 0.3100677E+00 ( 8.437eV) + 0.3030687E+00 ( 8.247eV) + 0.2905319E+00 ( 7.906eV) + 0.2886555E+00 ( 7.855eV) + 0.2726238E+00 ( 7.419eV) + 0.2525230E+00 ( 6.872eV) + 0.2223454E+00 ( 6.050eV) + 0.1978974E+00 ( 5.385eV) + 0.1952822E+00 ( 5.314eV) + 0.1946091E+00 ( 5.296eV) + 0.1648265E+00 ( 4.485eV) + 0.1629426E+00 ( 4.434eV) + 0.1201818E+00 ( 3.270eV) + -0.6274064E-01 ( -1.707eV) + -0.8166598E-01 ( -2.222eV) + -0.1226677E+00 ( -3.338eV) + -0.1517225E+00 ( -4.129eV) + -0.1622431E+00 ( -4.415eV) + -0.1766606E+00 ( -4.807eV) + -0.1868468E+00 ( -5.084eV) + -0.2383609E+00 ( -6.486eV) + -0.2541099E+00 ( -6.915eV) + -0.2882596E+00 ( -7.844eV) + -0.3139180E+00 ( -8.542eV) + -0.4092372E+00 ( -11.136eV) + + Total PSPW energy : -0.2088957079E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306195E+01 + main loop : 0.132453E+02 + epilogue : 0.374260E-01 + total : 0.163447E+02 + cputime/step: 0.161529E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101096E+00 0.123288E-02 + dot products : 0.271616E+01 0.331239E-01 + geodesic : 0.248279E+01 0.302779E-01 + ffm_dgemm : 0.446424E+00 0.544419E-02 + fmf_dgemm : 0.187817E+01 0.229045E-01 + m_diagonalize : 0.428114E-01 0.522090E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290487E+00 0.354253E-02 + local pseudopotentials : 0.591993E-03 0.721943E-05 + non-local pseudopotentials : 0.348966E+01 0.425568E-01 + hartree potentials : 0.131998E-01 0.160973E-03 + ion-ion interaction : 0.118554E+01 0.144578E-01 + structure factors : 0.104295E+00 0.127188E-02 + phase factors : 0.619888E-04 0.755961E-06 + masking and packing : 0.368523E+00 0.449419E-02 + queue fft : 0.380592E+01 0.464137E-01 + queue fft (serial) : 0.205140E+01 0.250170E-01 + queue fft (message passing): 0.143178E+01 0.174607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:27:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.158 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.289 gamma= 91.730 + omega= 730.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62525756 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088938958E+03 -0.15006E-04 0.19396E-02 + 20 -0.2088939206E+03 -0.18291E-06 0.75634E-06 + 30 -0.2088939210E+03 -0.31498E-08 0.84730E-08 + 40 -0.2088939210E+03 -0.76108E-09 0.77210E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:27:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088939210E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2241041875E+02 ( 0.46688E+00/electron) + hartree energy : 0.4594580026E+02 ( 0.95720E+00/electron) + exc-corr energy : -0.5255447248E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007673570E+03 ( -0.95604E+01/ion) + + kinetic (planewave) : 0.1481595903E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454770068E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4200475245E+01 ( -0.87510E-01/electron) + V_Coul (planewave) : 0.9189160052E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796328999E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8487413559E+00 + + orbital energies: + 0.6159142E+00 ( 16.760eV) + 0.6030637E+00 ( 16.410eV) + 0.5804246E+00 ( 15.794eV) + 0.5754651E+00 ( 15.659eV) + 0.5530798E+00 ( 15.050eV) + 0.5323861E+00 ( 14.487eV) + 0.5205957E+00 ( 14.166eV) + 0.5157432E+00 ( 14.034eV) + 0.4952581E+00 ( 13.477eV) + 0.4873884E+00 ( 13.263eV) + 0.4694138E+00 ( 12.773eV) + 0.4644782E+00 ( 12.639eV) + 0.4556458E+00 ( 12.399eV) + 0.4259872E+00 ( 11.592eV) + 0.4257143E+00 ( 11.584eV) + 0.4129305E+00 ( 11.236eV) + 0.4111708E+00 ( 11.189eV) + 0.3941033E+00 ( 10.724eV) + 0.3838624E+00 ( 10.446eV) + 0.3617017E+00 ( 9.842eV) + 0.3461478E+00 ( 9.419eV) + 0.3297390E+00 ( 8.973eV) + 0.3224403E+00 ( 8.774eV) + 0.3090198E+00 ( 8.409eV) + 0.3039263E+00 ( 8.270eV) + 0.2918754E+00 ( 7.942eV) + 0.2874219E+00 ( 7.821eV) + 0.2719558E+00 ( 7.400eV) + 0.2525810E+00 ( 6.873eV) + 0.2212874E+00 ( 6.022eV) + 0.1979512E+00 ( 5.387eV) + 0.1957592E+00 ( 5.327eV) + 0.1934412E+00 ( 5.264eV) + 0.1652860E+00 ( 4.498eV) + 0.1626126E+00 ( 4.425eV) + 0.1183795E+00 ( 3.221eV) + -0.6112516E-01 ( -1.663eV) + -0.8190091E-01 ( -2.229eV) + -0.1221463E+00 ( -3.324eV) + -0.1515252E+00 ( -4.123eV) + -0.1637294E+00 ( -4.455eV) + -0.1762966E+00 ( -4.797eV) + -0.1866863E+00 ( -5.080eV) + -0.2375370E+00 ( -6.464eV) + -0.2546377E+00 ( -6.929eV) + -0.2891074E+00 ( -7.867eV) + -0.3149612E+00 ( -8.571eV) + -0.4092887E+00 ( -11.137eV) + + Total PSPW energy : -0.2088939210E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306531E+01 + main loop : 0.124321E+02 + epilogue : 0.382721E-01 + total : 0.155357E+02 + cputime/step: 0.161456E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.948455E-01 0.123176E-02 + dot products : 0.246309E+01 0.319882E-01 + geodesic : 0.232654E+01 0.302148E-01 + ffm_dgemm : 0.418042E+00 0.542911E-02 + fmf_dgemm : 0.179523E+01 0.233146E-01 + m_diagonalize : 0.403521E-01 0.524053E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.272666E+00 0.354112E-02 + local pseudopotentials : 0.610828E-03 0.793284E-05 + non-local pseudopotentials : 0.325536E+01 0.422773E-01 + hartree potentials : 0.118093E-01 0.153368E-03 + ion-ion interaction : 0.118932E+01 0.154457E-01 + structure factors : 0.991130E-01 0.128718E-02 + phase factors : 0.679493E-04 0.882458E-06 + masking and packing : 0.345158E+00 0.448257E-02 + queue fft : 0.354816E+01 0.460800E-01 + queue fft (serial) : 0.192755E+01 0.250331E-01 + queue fft (message passing): 0.132110E+01 0.171571E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:27:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996151945304 48.00000000000000 3.8480546962205153E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.282 gamma= 91.756 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517179 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957822E+03 -0.12142E-04 0.16544E-02 + 20 -0.2088958026E+03 -0.14813E-06 0.60984E-06 + 30 -0.2088958028E+03 -0.25695E-08 0.64578E-08 + 40 -0.2088958028E+03 -0.80125E-09 0.43916E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:27:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088958028E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241882442E+02 ( 0.46706E+00/electron) + hartree energy : 0.4595313830E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5255831363E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007714311E+03 ( -0.95605E+01/ion) + + kinetic (planewave) : 0.1481762419E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454931014E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4202336991E+01 ( -0.87549E-01/electron) + V_Coul (planewave) : 0.9190627659E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6796825573E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487016263E+00 + + orbital energies: + 0.6152696E+00 ( 16.742eV) + 0.6020502E+00 ( 16.383eV) + 0.5801004E+00 ( 15.785eV) + 0.5748340E+00 ( 15.642eV) + 0.5533947E+00 ( 15.059eV) + 0.5326392E+00 ( 14.494eV) + 0.5202919E+00 ( 14.158eV) + 0.5159624E+00 ( 14.040eV) + 0.4942055E+00 ( 13.448eV) + 0.4870580E+00 ( 13.254eV) + 0.4681000E+00 ( 12.738eV) + 0.4646251E+00 ( 12.643eV) + 0.4555588E+00 ( 12.396eV) + 0.4264994E+00 ( 11.606eV) + 0.4264829E+00 ( 11.605eV) + 0.4127599E+00 ( 11.232eV) + 0.4119199E+00 ( 11.209eV) + 0.3946429E+00 ( 10.739eV) + 0.3841698E+00 ( 10.454eV) + 0.3609711E+00 ( 9.823eV) + 0.3467270E+00 ( 9.435eV) + 0.3300353E+00 ( 8.981eV) + 0.3239085E+00 ( 8.814eV) + 0.3100662E+00 ( 8.437eV) + 0.3030607E+00 ( 8.247eV) + 0.2904945E+00 ( 7.905eV) + 0.2886824E+00 ( 7.856eV) + 0.2725972E+00 ( 7.418eV) + 0.2525361E+00 ( 6.872eV) + 0.2222992E+00 ( 6.049eV) + 0.1979663E+00 ( 5.387eV) + 0.1953154E+00 ( 5.315eV) + 0.1945662E+00 ( 5.294eV) + 0.1647914E+00 ( 4.484eV) + 0.1629754E+00 ( 4.435eV) + 0.1202111E+00 ( 3.271eV) + -0.6279759E-01 ( -1.709eV) + -0.8158897E-01 ( -2.220eV) + -0.1226527E+00 ( -3.338eV) + -0.1517286E+00 ( -4.129eV) + -0.1622796E+00 ( -4.416eV) + -0.1766270E+00 ( -4.806eV) + -0.1868122E+00 ( -5.083eV) + -0.2383689E+00 ( -6.486eV) + -0.2541098E+00 ( -6.915eV) + -0.2882723E+00 ( -7.844eV) + -0.3138851E+00 ( -8.541eV) + -0.4092335E+00 ( -11.136eV) + + Total PSPW energy : -0.2088958028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307848E+01 + main loop : 0.132759E+02 + epilogue : 0.385649E-01 + total : 0.163930E+02 + cputime/step: 0.177012E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.939474E-01 0.125263E-02 + dot products : 0.297553E+01 0.396737E-01 + geodesic : 0.227339E+01 0.303119E-01 + ffm_dgemm : 0.434814E+00 0.579752E-02 + fmf_dgemm : 0.179377E+01 0.239169E-01 + m_diagonalize : 0.402825E-01 0.537100E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265771E+00 0.354362E-02 + local pseudopotentials : 0.576019E-03 0.768026E-05 + non-local pseudopotentials : 0.382089E+01 0.509453E-01 + hartree potentials : 0.129097E-01 0.172129E-03 + ion-ion interaction : 0.118748E+01 0.158330E-01 + structure factors : 0.107983E+00 0.143977E-02 + phase factors : 0.581741E-04 0.775655E-06 + masking and packing : 0.367280E+00 0.489706E-02 + queue fft : 0.368513E+01 0.491351E-01 + queue fft (serial) : 0.190354E+01 0.253805E-01 + queue fft (message passing): 0.145382E+01 0.193843E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:27:43 2011 <<< +warning: line search wanted E= -208.899382 found E= -208.892138 changed step and alpha + + -------- + Step 102 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06399388 5.29367879 3.28382458 + 2 Si 14.0000 4.12758120 5.50908062 7.54728502 + 3 Si 14.0000 1.07284785 9.77637847 4.39166632 + 4 Si 14.0000 4.11872722 1.02638093 6.43944329 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83162368 7.69414025 8.98273782 + 7 Mg 12.0000 4.35995139 3.10861915 1.84837178 + 8 O 8.0000 0.96774962 8.22263720 1.87078954 + 9 O 8.0000 4.22382546 2.58012220 8.96032007 + 10 O 8.0000 3.58303012 6.72103797 4.33662868 + 11 O 8.0000 1.60854495 4.08172143 6.49448092 + 12 O 8.0000 1.60548786 4.45396774 0.42498869 + 13 O 8.0000 3.58608722 6.34879167 10.40612091 + 14 O 8.0000 1.71453426 1.37635511 2.72232782 + 15 O 8.0000 3.47704082 9.42640429 8.10878179 + 16 O 8.0000 4.52766137 10.39847221 3.92367410 + 17 O 8.0000 0.66391371 0.40428719 6.90743551 + 18 O 8.0000 -0.04336684 7.33061742 5.87369408 + 19 O 8.0000 5.23494191 3.47214198 4.95741552 + 20 H 1.0000 4.62445484 7.45816913 2.97034591 + 21 H 1.0000 0.56712024 3.34459028 7.86076370 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.282 gamma= 91.756 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:43 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.282 gamma= 91.756 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517179 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088958028E+03 -0.32165E-09 0.39235E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:27:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088958028E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241882380E+02 ( 0.46706E+00/electron) + hartree energy : 0.4595313762E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5255831347E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007714311E+03 ( -0.95605E+01/ion) + + kinetic (planewave) : 0.1481762411E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454931005E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4202336587E+01 ( -0.87549E-01/electron) + V_Coul (planewave) : 0.9190627524E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6796825551E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487016297E+00 + + orbital energies: + 0.6152696E+00 ( 16.742eV) + 0.6020502E+00 ( 16.383eV) + 0.5801004E+00 ( 15.785eV) + 0.5748340E+00 ( 15.642eV) + 0.5533947E+00 ( 15.059eV) + 0.5326392E+00 ( 14.494eV) + 0.5202919E+00 ( 14.158eV) + 0.5159624E+00 ( 14.040eV) + 0.4942055E+00 ( 13.448eV) + 0.4870580E+00 ( 13.254eV) + 0.4681000E+00 ( 12.738eV) + 0.4646250E+00 ( 12.643eV) + 0.4555588E+00 ( 12.396eV) + 0.4264994E+00 ( 11.606eV) + 0.4264829E+00 ( 11.605eV) + 0.4127598E+00 ( 11.232eV) + 0.4119199E+00 ( 11.209eV) + 0.3946429E+00 ( 10.739eV) + 0.3841698E+00 ( 10.454eV) + 0.3609711E+00 ( 9.823eV) + 0.3467270E+00 ( 9.435eV) + 0.3300353E+00 ( 8.981eV) + 0.3239085E+00 ( 8.814eV) + 0.3100662E+00 ( 8.437eV) + 0.3030607E+00 ( 8.247eV) + 0.2904945E+00 ( 7.905eV) + 0.2886825E+00 ( 7.856eV) + 0.2725972E+00 ( 7.418eV) + 0.2525361E+00 ( 6.872eV) + 0.2222992E+00 ( 6.049eV) + 0.1979663E+00 ( 5.387eV) + 0.1953154E+00 ( 5.315eV) + 0.1945662E+00 ( 5.294eV) + 0.1647914E+00 ( 4.484eV) + 0.1629754E+00 ( 4.435eV) + 0.1202111E+00 ( 3.271eV) + -0.6279761E-01 ( -1.709eV) + -0.8158897E-01 ( -2.220eV) + -0.1226527E+00 ( -3.338eV) + -0.1517286E+00 ( -4.129eV) + -0.1622796E+00 ( -4.416eV) + -0.1766271E+00 ( -4.806eV) + -0.1868122E+00 ( -5.083eV) + -0.2383689E+00 ( -6.486eV) + -0.2541098E+00 ( -6.915eV) + -0.2882723E+00 ( -7.844eV) + -0.3138852E+00 ( -8.541eV) + -0.4092335E+00 ( -11.136eV) + + Total PSPW energy : -0.2088958028E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00062 -0.00982 0.00739 ) + 2 Si ( 0.00062 0.00982 -0.00739 ) + 3 Si ( 0.00933 -0.00870 -0.00458 ) + 4 Si ( -0.00933 0.00870 0.00458 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01180 -0.00899 -0.00203 ) + 7 Mg ( 0.01180 0.00899 0.00203 ) + 8 O ( 0.00970 -0.00329 0.00030 ) + 9 O ( -0.00970 0.00329 -0.00030 ) + 10 O ( 0.01190 0.00101 0.00953 ) + 11 O ( -0.01190 -0.00101 -0.00953 ) + 12 O ( 0.00120 -0.00834 0.00413 ) + 13 O ( -0.00120 0.00834 -0.00413 ) + 14 O ( -0.00509 0.00228 0.00915 ) + 15 O ( 0.00509 -0.00228 -0.00915 ) + 16 O ( -0.01044 0.00058 0.02238 ) + 17 O ( 0.01044 -0.00058 -0.02238 ) + 18 O ( 0.02096 -0.02269 -0.03024 ) + 19 O ( -0.02096 0.02269 0.03024 ) + 20 H ( -0.00462 -0.00671 -0.01494 ) + 21 H ( 0.00462 0.00671 0.01494 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.879685E-01 + |F|/nion = 0.418897E-02 + max|Fatom|= 0.432270E-01 ( 2.223eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04951 0.04895 -0.02612 ) + ( 0.07505 0.02089 -0.02846 ) + ( -0.01467 -0.02031 0.09384 ) + =================================================== + |S| = 0.14779E+00 + pressure = 0.547E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04546 + dE/db = 0.02049 + dE/dc = 0.09645 + dE/dalpha = 0.28917 + dE/dbeta = 0.13961 + dE/dgamma = -0.50479 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.226047E+00 + main loop : 0.570102E+01 + epilogue : 0.365520E-01 + total : 0.596362E+01 + cputime/step: 0.142525E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342090E-01 0.855225E-02 + dot products : 0.408617E+00 0.102154E+00 + geodesic : 0.504272E-01 0.126068E-01 + ffm_dgemm : 0.155344E-01 0.388360E-02 + fmf_dgemm : 0.457492E-01 0.114373E-01 + m_diagonalize : 0.245404E-02 0.613511E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141678E-01 0.354195E-02 + local pseudopotentials : 0.448298E-02 0.112075E-02 + non-local pseudopotentials : 0.655376E+00 0.163844E+00 + hartree potentials : 0.738859E-03 0.184715E-03 + ion-ion interaction : 0.124340E+01 0.310850E+00 + structure factors : 0.334003E-01 0.835007E-02 + phase factors : 0.607967E-04 0.151992E-04 + masking and packing : 0.472047E-01 0.118012E-01 + queue fft : 0.197980E+00 0.494951E-01 + queue fft (serial) : 0.101944E+00 0.254859E-01 + queue fft (message passing): 0.781970E-01 0.195493E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:27:49 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 102 -208.89580283 -4.4D-05 0.32871 0.10154 0.00067 0.00227 8373.3 + ok + + Forcing step in negative mode 1 eval=-2.1D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting large step in mode 2 eval= 6.7D-01 step=-4.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971564246560 47.99999999999999 2.8435753440447797E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.180 0.833 > + a2=< -0.078 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.963 c= 10.048 + alpha= 89.753 beta= 90.228 gamma= 91.938 + omega= 728.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62469659 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088814373E+03 -0.45330E-03 0.65594E-01 + 20 -0.2088822167E+03 -0.60963E-05 0.24414E-04 + 30 -0.2088822279E+03 -0.93757E-07 0.25516E-06 + 40 -0.2088822281E+03 -0.21492E-08 0.40208E-08 + 50 -0.2088822281E+03 -0.73383E-09 0.38334E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088822281E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2248308966E+02 ( 0.46840E+00/electron) + hartree energy : 0.4602396144E+02 ( 0.95883E+00/electron) + exc-corr energy : -0.5257677827E+02 ( -0.10953E+01/electron) + ion-ion energy : -0.2007565969E+03 ( -0.95598E+01/ion) + + kinetic (planewave) : 0.1482307558E+03 ( 0.30881E+01/electron) + V_local (planewave) : -0.1456221550E+03 ( -0.30338E+01/electron) + V_nl (planewave) : -0.4181415207E+01 ( -0.87113E-01/electron) + V_Coul (planewave) : 0.9204792289E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6799201879E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8483237197E+00 + + orbital energies: + 0.6136933E+00 ( 16.700eV) + 0.5917957E+00 ( 16.104eV) + 0.5767625E+00 ( 15.695eV) + 0.5700001E+00 ( 15.511eV) + 0.5565213E+00 ( 15.144eV) + 0.5344186E+00 ( 14.542eV) + 0.5194737E+00 ( 14.136eV) + 0.5177944E+00 ( 14.090eV) + 0.4910875E+00 ( 13.363eV) + 0.4862978E+00 ( 13.233eV) + 0.4699667E+00 ( 12.789eV) + 0.4564548E+00 ( 12.421eV) + 0.4556948E+00 ( 12.400eV) + 0.4335729E+00 ( 11.798eV) + 0.4312688E+00 ( 11.736eV) + 0.4120887E+00 ( 11.214eV) + 0.4110559E+00 ( 11.185eV) + 0.3979200E+00 ( 10.828eV) + 0.3846222E+00 ( 10.466eV) + 0.3548988E+00 ( 9.657eV) + 0.3547459E+00 ( 9.653eV) + 0.3372640E+00 ( 9.177eV) + 0.3269122E+00 ( 8.896eV) + 0.3152693E+00 ( 8.579eV) + 0.2968242E+00 ( 8.077eV) + 0.2957486E+00 ( 8.048eV) + 0.2824184E+00 ( 7.685eV) + 0.2791956E+00 ( 7.597eV) + 0.2528916E+00 ( 6.882eV) + 0.2283760E+00 ( 6.214eV) + 0.2032724E+00 ( 5.531eV) + 0.2007704E+00 ( 5.463eV) + 0.1867933E+00 ( 5.083eV) + 0.1702780E+00 ( 4.634eV) + 0.1574590E+00 ( 4.285eV) + 0.1335331E+00 ( 3.634eV) + -0.7468688E-01 ( -2.032eV) + -0.8104416E-01 ( -2.205eV) + -0.1294264E+00 ( -3.522eV) + -0.1514087E+00 ( -4.120eV) + -0.1528380E+00 ( -4.159eV) + -0.1766732E+00 ( -4.808eV) + -0.1842631E+00 ( -5.014eV) + -0.2485461E+00 ( -6.763eV) + -0.2512646E+00 ( -6.837eV) + -0.2825873E+00 ( -7.690eV) + -0.3051411E+00 ( -8.303eV) + -0.4077160E+00 ( -11.095eV) + + Total PSPW energy : -0.2088822281E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307517E+01 + main loop : 0.163463E+02 + epilogue : 0.368919E-01 + total : 0.194584E+02 + cputime/step: 0.168519E+00 ( 97 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.120950E+00 0.124690E-02 + dot products : 0.340441E+01 0.350970E-01 + geodesic : 0.314306E+01 0.324027E-01 + ffm_dgemm : 0.534024E+00 0.550540E-02 + fmf_dgemm : 0.233998E+01 0.241235E-01 + m_diagonalize : 0.506570E-01 0.522237E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.343260E+00 0.353876E-02 + local pseudopotentials : 0.628948E-03 0.648400E-05 + non-local pseudopotentials : 0.436945E+01 0.450459E-01 + hartree potentials : 0.153904E-01 0.158664E-03 + ion-ion interaction : 0.148270E+01 0.152856E-01 + structure factors : 0.128187E+00 0.132151E-02 + phase factors : 0.789165E-04 0.813573E-06 + masking and packing : 0.438804E+00 0.452376E-02 + queue fft : 0.456611E+01 0.470733E-01 + queue fft (serial) : 0.242745E+01 0.250252E-01 + queue fft (message passing): 0.173747E+01 0.179121E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:08 2011 <<< + Line search: + step= 0.24 grad=-1.0D-01 hess= 6.5D-01 energy= -208.882228 mode=bracket + new step= 0.08 predicted energy= -208.899681 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.167 0.830 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.768 beta= 90.264 gamma= 91.815 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501865 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088797551E+03 -0.21622E-03 0.30497E-01 + 20 -0.2088801245E+03 -0.28107E-05 0.10832E-04 + 30 -0.2088801297E+03 -0.45278E-07 0.12376E-06 + 40 -0.2088801298E+03 -0.10606E-08 0.19010E-08 + 50 -0.2088801298E+03 -0.80654E-09 0.39187E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088801298E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2244059443E+02 ( 0.46751E+00/electron) + hartree energy : 0.4595543241E+02 ( 0.95740E+00/electron) + exc-corr energy : -0.5256119940E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007759495E+03 ( -0.95608E+01/ion) + + kinetic (planewave) : 0.1481581666E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454780788E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4178501091E+01 ( -0.87052E-01/electron) + V_Coul (planewave) : 0.9191086483E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6797185707E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8485362303E+00 + + orbital energies: + 0.6141516E+00 ( 16.712eV) + 0.5998339E+00 ( 16.322eV) + 0.5794939E+00 ( 15.769eV) + 0.5734969E+00 ( 15.606eV) + 0.5540823E+00 ( 15.077eV) + 0.5335634E+00 ( 14.519eV) + 0.5198129E+00 ( 14.145eV) + 0.5166021E+00 ( 14.058eV) + 0.4924417E+00 ( 13.400eV) + 0.4864311E+00 ( 13.237eV) + 0.4657361E+00 ( 12.673eV) + 0.4648397E+00 ( 12.649eV) + 0.4552419E+00 ( 12.388eV) + 0.4282100E+00 ( 11.652eV) + 0.4276803E+00 ( 11.638eV) + 0.4131294E+00 ( 11.242eV) + 0.4122014E+00 ( 11.217eV) + 0.3959003E+00 ( 10.773eV) + 0.3846685E+00 ( 10.467eV) + 0.3591243E+00 ( 9.772eV) + 0.3485282E+00 ( 9.484eV) + 0.3321393E+00 ( 9.038eV) + 0.3260517E+00 ( 8.872eV) + 0.3124580E+00 ( 8.502eV) + 0.3011121E+00 ( 8.194eV) + 0.2914192E+00 ( 7.930eV) + 0.2879012E+00 ( 7.834eV) + 0.2746246E+00 ( 7.473eV) + 0.2524097E+00 ( 6.868eV) + 0.2243361E+00 ( 6.105eV) + 0.1998108E+00 ( 5.437eV) + 0.1967217E+00 ( 5.353eV) + 0.1923744E+00 ( 5.235eV) + 0.1645772E+00 ( 4.478eV) + 0.1632889E+00 ( 4.443eV) + 0.1245160E+00 ( 3.388eV) + -0.6661549E-01 ( -1.813eV) + -0.8124198E-01 ( -2.211eV) + -0.1242897E+00 ( -3.382eV) + -0.1521634E+00 ( -4.141eV) + -0.1593366E+00 ( -4.336eV) + -0.1771482E+00 ( -4.820eV) + -0.1866937E+00 ( -5.080eV) + -0.2407983E+00 ( -6.553eV) + -0.2532493E+00 ( -6.891eV) + -0.2865308E+00 ( -7.797eV) + -0.3114751E+00 ( -8.476eV) + -0.4090710E+00 ( -11.131eV) + + Total PSPW energy : -0.2088801298E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306539E+01 + main loop : 0.152752E+02 + epilogue : 0.371299E-01 + total : 0.183777E+02 + cputime/step: 0.164249E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114233E+00 0.122831E-02 + dot products : 0.312023E+01 0.335508E-01 + geodesic : 0.286895E+01 0.308489E-01 + ffm_dgemm : 0.503370E+00 0.541258E-02 + fmf_dgemm : 0.211784E+01 0.227725E-01 + m_diagonalize : 0.486269E-01 0.522870E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328698E+00 0.353439E-02 + local pseudopotentials : 0.568867E-03 0.611685E-05 + non-local pseudopotentials : 0.400065E+01 0.430177E-01 + hartree potentials : 0.146894E-01 0.157951E-03 + ion-ion interaction : 0.148037E+01 0.159180E-01 + structure factors : 0.123611E+00 0.132915E-02 + phase factors : 0.569820E-04 0.612710E-06 + masking and packing : 0.420237E+00 0.451868E-02 + queue fft : 0.432178E+01 0.464708E-01 + queue fft (serial) : 0.232489E+01 0.249988E-01 + queue fft (message passing): 0.163223E+01 0.175509E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.277 gamma= 91.771 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944358E+03 -0.32637E-04 0.39108E-02 + 20 -0.2088944912E+03 -0.41763E-06 0.17706E-05 + 30 -0.2088944920E+03 -0.68416E-08 0.18596E-07 + 40 -0.2088944920E+03 -0.63035E-09 0.20151E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944920E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242362642E+02 ( 0.46716E+00/electron) + hartree energy : 0.4595552749E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5255964733E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007729090E+03 ( -0.95606E+01/ion) + + kinetic (planewave) : 0.1481779464E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454961995E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4199209994E+01 ( -0.87484E-01/electron) + V_Coul (planewave) : 0.9191105499E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6796996544E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486709597E+00 + + orbital energies: + 0.6148958E+00 ( 16.732eV) + 0.6013920E+00 ( 16.365eV) + 0.5800280E+00 ( 15.783eV) + 0.5745708E+00 ( 15.635eV) + 0.5534566E+00 ( 15.060eV) + 0.5327652E+00 ( 14.497eV) + 0.5201734E+00 ( 14.155eV) + 0.5160349E+00 ( 14.042eV) + 0.4936884E+00 ( 13.434eV) + 0.4868620E+00 ( 13.248eV) + 0.4673506E+00 ( 12.717eV) + 0.4647041E+00 ( 12.645eV) + 0.4555284E+00 ( 12.396eV) + 0.4268474E+00 ( 11.615eV) + 0.4267621E+00 ( 11.613eV) + 0.4125852E+00 ( 11.227eV) + 0.4123260E+00 ( 11.220eV) + 0.3950437E+00 ( 10.750eV) + 0.3842922E+00 ( 10.457eV) + 0.3605591E+00 ( 9.811eV) + 0.3472271E+00 ( 9.449eV) + 0.3303228E+00 ( 8.989eV) + 0.3246521E+00 ( 8.834eV) + 0.3106806E+00 ( 8.454eV) + 0.3025689E+00 ( 8.233eV) + 0.2897807E+00 ( 7.885eV) + 0.2893239E+00 ( 7.873eV) + 0.2731547E+00 ( 7.433eV) + 0.2525135E+00 ( 6.871eV) + 0.2228298E+00 ( 6.064eV) + 0.1983296E+00 ( 5.397eV) + 0.1951383E+00 ( 5.310eV) + 0.1946279E+00 ( 5.296eV) + 0.1644728E+00 ( 4.476eV) + 0.1633214E+00 ( 4.444eV) + 0.1211986E+00 ( 3.298eV) + -0.6370568E-01 ( -1.734eV) + -0.8147147E-01 ( -2.217eV) + -0.1229991E+00 ( -3.347eV) + -0.1518603E+00 ( -4.132eV) + -0.1615379E+00 ( -4.396eV) + -0.1767735E+00 ( -4.810eV) + -0.1868172E+00 ( -5.084eV) + -0.2388794E+00 ( -6.500eV) + -0.2538458E+00 ( -6.908eV) + -0.2878057E+00 ( -7.832eV) + -0.3133057E+00 ( -8.526eV) + -0.4091938E+00 ( -11.135eV) + + Total PSPW energy : -0.2088944920E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304782E+01 + main loop : 0.133441E+02 + epilogue : 0.374050E-01 + total : 0.164294E+02 + cputime/step: 0.162733E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100695E+00 0.122799E-02 + dot products : 0.279295E+01 0.340603E-01 + geodesic : 0.245654E+01 0.299578E-01 + ffm_dgemm : 0.444195E+00 0.541701E-02 + fmf_dgemm : 0.182165E+01 0.222152E-01 + m_diagonalize : 0.427129E-01 0.520889E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289935E+00 0.353580E-02 + local pseudopotentials : 0.594854E-03 0.725432E-05 + non-local pseudopotentials : 0.349831E+01 0.426623E-01 + hartree potentials : 0.132446E-01 0.161520E-03 + ion-ion interaction : 0.118083E+01 0.144004E-01 + structure factors : 0.104451E+00 0.127380E-02 + phase factors : 0.600815E-04 0.732701E-06 + masking and packing : 0.377533E+00 0.460407E-02 + queue fft : 0.383510E+01 0.467695E-01 + queue fft (serial) : 0.204689E+01 0.249621E-01 + queue fft (message passing): 0.145222E+01 0.177101E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.742 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956922E+03 -0.14567E-04 0.17468E-02 + 20 -0.2088957166E+03 -0.17722E-06 0.73084E-06 + 30 -0.2088957169E+03 -0.29080E-08 0.78821E-08 + 40 -0.2088957169E+03 -0.94029E-09 0.50147E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957169E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2241489351E+02 ( 0.46698E+00/electron) + hartree energy : 0.4595026066E+02 ( 0.95730E+00/electron) + exc-corr energy : -0.5255672680E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007698368E+03 ( -0.95605E+01/ion) + + kinetic (planewave) : 0.1481716265E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454873358E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4203704629E+01 ( -0.87577E-01/electron) + V_Coul (planewave) : 0.9190052133E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6796621380E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487234429E+00 + + orbital energies: + 0.6155996E+00 ( 16.751eV) + 0.6025590E+00 ( 16.397eV) + 0.5802872E+00 ( 15.791eV) + 0.5751868E+00 ( 15.652eV) + 0.5532051E+00 ( 15.054eV) + 0.5325344E+00 ( 14.491eV) + 0.5204449E+00 ( 14.162eV) + 0.5158546E+00 ( 14.037eV) + 0.4947581E+00 ( 13.463eV) + 0.4872499E+00 ( 13.259eV) + 0.4688307E+00 ( 12.758eV) + 0.4645294E+00 ( 12.641eV) + 0.4555921E+00 ( 12.397eV) + 0.4262266E+00 ( 11.598eV) + 0.4260902E+00 ( 11.595eV) + 0.4128684E+00 ( 11.235eV) + 0.4115526E+00 ( 11.199eV) + 0.3943609E+00 ( 10.731eV) + 0.3840100E+00 ( 10.450eV) + 0.3613434E+00 ( 9.833eV) + 0.3464334E+00 ( 9.427eV) + 0.3298149E+00 ( 8.975eV) + 0.3231795E+00 ( 8.794eV) + 0.3095152E+00 ( 8.422eV) + 0.3035242E+00 ( 8.259eV) + 0.2912161E+00 ( 7.924eV) + 0.2880419E+00 ( 7.838eV) + 0.2722570E+00 ( 7.409eV) + 0.2525672E+00 ( 6.873eV) + 0.2217797E+00 ( 6.035eV) + 0.1977651E+00 ( 5.382eV) + 0.1957547E+00 ( 5.327eV) + 0.1939737E+00 ( 5.278eV) + 0.1650751E+00 ( 4.492eV) + 0.1627784E+00 ( 4.429eV) + 0.1191934E+00 ( 3.243eV) + -0.6189650E-01 ( -1.684eV) + -0.8172174E-01 ( -2.224eV) + -0.1223446E+00 ( -3.329eV) + -0.1516242E+00 ( -4.126eV) + -0.1630395E+00 ( -4.437eV) + -0.1764555E+00 ( -4.802eV) + -0.1867497E+00 ( -5.082eV) + -0.2379158E+00 ( -6.474eV) + -0.2543472E+00 ( -6.921eV) + -0.2886883E+00 ( -7.856eV) + -0.3144661E+00 ( -8.557eV) + -0.4092578E+00 ( -11.137eV) + + Total PSPW energy : -0.2088957169E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306532E+01 + main loop : 0.124180E+02 + epilogue : 0.374680E-01 + total : 0.155207E+02 + cputime/step: 0.167810E+00 ( 74 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.918460E-01 0.124116E-02 + dot products : 0.253818E+01 0.342998E-01 + geodesic : 0.222283E+01 0.300382E-01 + ffm_dgemm : 0.412237E+00 0.557077E-02 + fmf_dgemm : 0.178947E+01 0.241821E-01 + m_diagonalize : 0.399897E-01 0.540401E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261823E+00 0.353815E-02 + local pseudopotentials : 0.576973E-03 0.779693E-05 + non-local pseudopotentials : 0.339930E+01 0.459365E-01 + hartree potentials : 0.120528E-01 0.162875E-03 + ion-ion interaction : 0.118629E+01 0.160309E-01 + structure factors : 0.101071E+00 0.136583E-02 + phase factors : 0.650883E-04 0.879571E-06 + masking and packing : 0.340521E+00 0.460163E-02 + queue fft : 0.348016E+01 0.470292E-01 + queue fft (serial) : 0.185654E+01 0.250884E-01 + queue fft (message passing): 0.132226E+01 0.178684E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992196937716 47.99999999999999 7.8030622844948994E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.277 gamma= 91.771 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945478E+03 -0.12122E-04 0.15664E-02 + 20 -0.2088945681E+03 -0.14583E-06 0.59808E-06 + 30 -0.2088945684E+03 -0.24265E-08 0.63198E-08 + 40 -0.2088945684E+03 -0.74964E-09 0.40544E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945684E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242383221E+02 ( 0.46716E+00/electron) + hartree energy : 0.4596146111E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5255973362E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007673173E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481786674E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455079616E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4199684359E+01 ( -0.87493E-01/electron) + V_Coul (planewave) : 0.9192292223E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6797011140E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486703072E+00 + + orbital energies: + 0.6149107E+00 ( 16.733eV) + 0.6014093E+00 ( 16.365eV) + 0.5800000E+00 ( 15.783eV) + 0.5745216E+00 ( 15.634eV) + 0.5534542E+00 ( 15.060eV) + 0.5327754E+00 ( 14.498eV) + 0.5202622E+00 ( 14.157eV) + 0.5161160E+00 ( 14.044eV) + 0.4937270E+00 ( 13.435eV) + 0.4868661E+00 ( 13.248eV) + 0.4673455E+00 ( 12.717eV) + 0.4647248E+00 ( 12.646eV) + 0.4554959E+00 ( 12.395eV) + 0.4268328E+00 ( 11.615eV) + 0.4266989E+00 ( 11.611eV) + 0.4126053E+00 ( 11.228eV) + 0.4123513E+00 ( 11.221eV) + 0.3950419E+00 ( 10.750eV) + 0.3842700E+00 ( 10.457eV) + 0.3605719E+00 ( 9.812eV) + 0.3472269E+00 ( 9.449eV) + 0.3303283E+00 ( 8.989eV) + 0.3246715E+00 ( 8.835eV) + 0.3106616E+00 ( 8.454eV) + 0.3025687E+00 ( 8.233eV) + 0.2897632E+00 ( 7.885eV) + 0.2893325E+00 ( 7.873eV) + 0.2731318E+00 ( 7.432eV) + 0.2525165E+00 ( 6.871eV) + 0.2227873E+00 ( 6.062eV) + 0.1983824E+00 ( 5.398eV) + 0.1950922E+00 ( 5.309eV) + 0.1946475E+00 ( 5.297eV) + 0.1644386E+00 ( 4.475eV) + 0.1633408E+00 ( 4.445eV) + 0.1212275E+00 ( 3.299eV) + -0.6374215E-01 ( -1.735eV) + -0.8140726E-01 ( -2.215eV) + -0.1229815E+00 ( -3.347eV) + -0.1518735E+00 ( -4.133eV) + -0.1615700E+00 ( -4.397eV) + -0.1767379E+00 ( -4.809eV) + -0.1868080E+00 ( -5.083eV) + -0.2388939E+00 ( -6.501eV) + -0.2538693E+00 ( -6.908eV) + -0.2878452E+00 ( -7.833eV) + -0.3132631E+00 ( -8.524eV) + -0.4091906E+00 ( -11.135eV) + + Total PSPW energy : -0.2088945684E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307849E+01 + main loop : 0.122711E+02 + epilogue : 0.381570E-01 + total : 0.153877E+02 + cputime/step: 0.161462E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.943015E-01 0.124081E-02 + dot products : 0.252595E+01 0.332362E-01 + geodesic : 0.208738E+01 0.274656E-01 + ffm_dgemm : 0.405498E+00 0.533550E-02 + fmf_dgemm : 0.165453E+01 0.217702E-01 + m_diagonalize : 0.396936E-01 0.522284E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269370E+00 0.354434E-02 + local pseudopotentials : 0.602961E-03 0.793369E-05 + non-local pseudopotentials : 0.330537E+01 0.434917E-01 + hartree potentials : 0.120599E-01 0.158683E-03 + ion-ion interaction : 0.118530E+01 0.155960E-01 + structure factors : 0.102025E+00 0.134243E-02 + phase factors : 0.579357E-04 0.762312E-06 + masking and packing : 0.345255E+00 0.454282E-02 + queue fft : 0.352590E+01 0.463934E-01 + queue fft (serial) : 0.190147E+01 0.250194E-01 + queue fft (message passing): 0.132180E+01 0.173922E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:14 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.277 gamma= 91.771 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088947075E+03 -0.44448E-06 0.10390E-03 + 20 -0.2088947083E+03 -0.78072E-08 0.30090E-07 + 30 -0.2088947083E+03 -0.73862E-09 0.33315E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088947083E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242424688E+02 ( 0.46717E+00/electron) + hartree energy : 0.4597337415E+02 ( 0.95778E+00/electron) + exc-corr energy : -0.5255990286E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007560764E+03 ( -0.95598E+01/ion) + + kinetic (planewave) : 0.1481801022E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455315813E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4200624156E+01 ( -0.87513E-01/electron) + V_Coul (planewave) : 0.9194674830E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6797039818E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486689741E+00 + + orbital energies: + 0.6149422E+00 ( 16.734eV) + 0.6014430E+00 ( 16.366eV) + 0.5799450E+00 ( 15.781eV) + 0.5744222E+00 ( 15.631eV) + 0.5534496E+00 ( 15.060eV) + 0.5327958E+00 ( 14.498eV) + 0.5204430E+00 ( 14.162eV) + 0.5162754E+00 ( 14.049eV) + 0.4938047E+00 ( 13.437eV) + 0.4868751E+00 ( 13.249eV) + 0.4673347E+00 ( 12.717eV) + 0.4647680E+00 ( 12.647eV) + 0.4554296E+00 ( 12.393eV) + 0.4268050E+00 ( 11.614eV) + 0.4265723E+00 ( 11.608eV) + 0.4126446E+00 ( 11.229eV) + 0.4124011E+00 ( 11.222eV) + 0.3950375E+00 ( 10.750eV) + 0.3842252E+00 ( 10.455eV) + 0.3605965E+00 ( 9.812eV) + 0.3472267E+00 ( 9.449eV) + 0.3303401E+00 ( 8.989eV) + 0.3247119E+00 ( 8.836eV) + 0.3106222E+00 ( 8.453eV) + 0.3025684E+00 ( 8.233eV) + 0.2897284E+00 ( 7.884eV) + 0.2893481E+00 ( 7.874eV) + 0.2730863E+00 ( 7.431eV) + 0.2525227E+00 ( 6.872eV) + 0.2227024E+00 ( 6.060eV) + 0.1984898E+00 ( 5.401eV) + 0.1950005E+00 ( 5.306eV) + 0.1946858E+00 ( 5.298eV) + 0.1643705E+00 ( 4.473eV) + 0.1633802E+00 ( 4.446eV) + 0.1212858E+00 ( 3.300eV) + -0.6381553E-01 ( -1.737eV) + -0.8127867E-01 ( -2.212eV) + -0.1229464E+00 ( -3.346eV) + -0.1519008E+00 ( -4.133eV) + -0.1616357E+00 ( -4.398eV) + -0.1766657E+00 ( -4.807eV) + -0.1867888E+00 ( -5.083eV) + -0.2389237E+00 ( -6.501eV) + -0.2539149E+00 ( -6.909eV) + -0.2879246E+00 ( -7.835eV) + -0.3131785E+00 ( -8.522eV) + -0.4091836E+00 ( -11.135eV) + + Total PSPW energy : -0.2088947083E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225238E+00 + main loop : 0.869956E+01 + epilogue : 0.386701E-01 + total : 0.896347E+01 + cputime/step: 0.149992E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.718105E-01 0.123811E-02 + dot products : 0.164264E+01 0.283213E-01 + geodesic : 0.162945E+01 0.280939E-01 + ffm_dgemm : 0.311479E+00 0.537033E-02 + fmf_dgemm : 0.123798E+01 0.213445E-01 + m_diagonalize : 0.295122E-01 0.508830E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205873E+00 0.354953E-02 + local pseudopotentials : 0.571012E-03 0.984504E-05 + non-local pseudopotentials : 0.207532E+01 0.357814E-01 + hartree potentials : 0.839615E-02 0.144761E-03 + ion-ion interaction : 0.895525E+00 0.154401E-01 + structure factors : 0.700645E-01 0.120801E-02 + phase factors : 0.648499E-04 0.111810E-05 + masking and packing : 0.263288E+00 0.453945E-02 + queue fft : 0.257296E+01 0.443615E-01 + queue fft (serial) : 0.144895E+01 0.249820E-01 + queue fft (message passing): 0.918684E+00 0.158394E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:23 2011 <<< +warning: line search wanted E= -208.899681 found E= -208.880130 Giving up search, set alpha= 0.01 + + -------- + Step 103 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06374725 5.29263661 3.28546189 + 2 Si 14.0000 4.12749955 5.50930306 7.54574399 + 3 Si 14.0000 1.07360725 9.77577684 4.39105923 + 4 Si 14.0000 4.11763955 1.02616282 6.44014665 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83028999 7.69177240 8.98176304 + 7 Mg 12.0000 4.36095681 3.11016726 1.84944284 + 8 O 8.0000 0.96923840 8.22205947 1.87045415 + 9 O 8.0000 4.22200840 2.57988019 8.96075174 + 10 O 8.0000 3.58240024 6.72060437 4.33634368 + 11 O 8.0000 1.60884656 4.08133530 6.49486220 + 12 O 8.0000 1.60508551 4.45390451 0.42613270 + 13 O 8.0000 3.58616129 6.34803515 10.40507318 + 14 O 8.0000 1.71550039 1.37616791 2.72142455 + 15 O 8.0000 3.47574641 9.42577176 8.10978133 + 16 O 8.0000 4.52819061 10.39699755 3.92556440 + 17 O 8.0000 0.66305619 0.40494212 6.90564148 + 18 O 8.0000 -0.04271982 7.33058990 5.87257921 + 19 O 8.0000 5.23396662 3.47134977 4.95862667 + 20 H 1.0000 4.61821595 7.44694844 2.95756211 + 21 H 1.0000 0.57303085 3.35499123 7.87364377 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.280 gamma= 91.764 + omega= 730.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.280 gamma= 91.764 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515260 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967615E+03 -0.13636E-05 0.19197E-03 + 20 -0.2088967640E+03 -0.20720E-07 0.74273E-07 + 30 -0.2088967640E+03 -0.43082E-09 0.11649E-08 + 40 -0.2088967640E+03 -0.28527E-09 0.16617E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967640E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2242087271E+02 ( 0.46710E+00/electron) + hartree energy : 0.4595568461E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5255930566E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007721887E+03 ( -0.95606E+01/ion) + + kinetic (planewave) : 0.1481816215E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454989069E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4203668877E+01 ( -0.87576E-01/electron) + V_Coul (planewave) : 0.9191136922E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6796954220E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486932962E+00 + + orbital energies: + 0.6151119E+00 ( 16.738eV) + 0.6017321E+00 ( 16.374eV) + 0.5800064E+00 ( 15.783eV) + 0.5746716E+00 ( 15.638eV) + 0.5534651E+00 ( 15.061eV) + 0.5327016E+00 ( 14.496eV) + 0.5202090E+00 ( 14.156eV) + 0.5160226E+00 ( 14.042eV) + 0.4939606E+00 ( 13.441eV) + 0.4869803E+00 ( 13.252eV) + 0.4677329E+00 ( 12.728eV) + 0.4646889E+00 ( 12.645eV) + 0.4555279E+00 ( 12.396eV) + 0.4266821E+00 ( 11.611eV) + 0.4266328E+00 ( 11.609eV) + 0.4126988E+00 ( 11.230eV) + 0.4120991E+00 ( 11.214eV) + 0.3947867E+00 ( 10.743eV) + 0.3842352E+00 ( 10.456eV) + 0.3607685E+00 ( 9.817eV) + 0.3468890E+00 ( 9.439eV) + 0.3301479E+00 ( 8.984eV) + 0.3242534E+00 ( 8.823eV) + 0.3103282E+00 ( 8.445eV) + 0.3028274E+00 ( 8.240eV) + 0.2901364E+00 ( 7.895eV) + 0.2890045E+00 ( 7.864eV) + 0.2727869E+00 ( 7.423eV) + 0.2525291E+00 ( 6.872eV) + 0.2225525E+00 ( 6.056eV) + 0.1981548E+00 ( 5.392eV) + 0.1950032E+00 ( 5.306eV) + 0.1948355E+00 ( 5.302eV) + 0.1646357E+00 ( 4.480eV) + 0.1630910E+00 ( 4.438eV) + 0.1206960E+00 ( 3.284eV) + -0.6323452E-01 ( -1.721eV) + -0.8151608E-01 ( -2.218eV) + -0.1228058E+00 ( -3.342eV) + -0.1517678E+00 ( -4.130eV) + -0.1618905E+00 ( -4.405eV) + -0.1766895E+00 ( -4.808eV) + -0.1868169E+00 ( -5.084eV) + -0.2386031E+00 ( -6.493eV) + -0.2539826E+00 ( -6.911eV) + -0.2880519E+00 ( -7.838eV) + -0.3135812E+00 ( -8.533eV) + -0.4092094E+00 ( -11.135eV) + + Total PSPW energy : -0.2088967640E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00085 -0.00966 0.00749 ) + 2 Si ( 0.00085 0.00966 -0.00749 ) + 3 Si ( 0.00911 -0.00834 -0.00477 ) + 4 Si ( -0.00911 0.00834 0.00477 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01168 -0.00839 -0.00194 ) + 7 Mg ( 0.01168 0.00839 0.00194 ) + 8 O ( 0.00939 -0.00342 0.00054 ) + 9 O ( -0.00939 0.00342 -0.00054 ) + 10 O ( 0.01256 0.00127 0.00907 ) + 11 O ( -0.01256 -0.00127 -0.00907 ) + 12 O ( 0.00149 -0.00848 0.00365 ) + 13 O ( -0.00149 0.00848 -0.00365 ) + 14 O ( -0.00534 0.00223 0.00971 ) + 15 O ( 0.00534 -0.00223 -0.00971 ) + 16 O ( -0.01035 0.00072 0.02190 ) + 17 O ( 0.01035 -0.00072 -0.02190 ) + 18 O ( 0.02054 -0.02264 -0.02969 ) + 19 O ( -0.02054 0.02264 0.02969 ) + 20 H ( -0.00449 -0.00637 -0.01507 ) + 21 H ( 0.00449 0.00637 0.01507 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.869979E-01 + |F|/nion = 0.414276E-02 + max|Fatom|= 0.426190E-01 ( 2.192eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04935 0.04857 -0.02635 ) + ( 0.07445 0.02106 -0.02833 ) + ( -0.01511 -0.02024 0.09344 ) + =================================================== + |S| = 0.14712E+00 + pressure = 0.546E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04524 + dE/db = 0.02066 + dE/dc = 0.09608 + dE/dalpha = 0.28790 + dE/dbeta = 0.14235 + dE/dgamma = -0.50080 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304576E+01 + main loop : 0.162837E+02 + epilogue : 0.375690E-01 + total : 0.193670E+02 + cputime/step: 0.226162E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.114745E+00 0.159368E-02 + dot products : 0.254852E+01 0.353961E-01 + geodesic : 0.210616E+01 0.292523E-01 + ffm_dgemm : 0.379151E+00 0.526599E-02 + fmf_dgemm : 0.159805E+01 0.221952E-01 + m_diagonalize : 0.364659E-01 0.506471E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254411E+00 0.353349E-02 + local pseudopotentials : 0.446486E-02 0.620120E-04 + non-local pseudopotentials : 0.340198E+01 0.472497E-01 + hartree potentials : 0.115583E-01 0.160532E-03 + ion-ion interaction : 0.212658E+01 0.295358E-01 + structure factors : 0.112467E+00 0.156204E-02 + phase factors : 0.569820E-04 0.791417E-06 + masking and packing : 0.340168E+00 0.472455E-02 + queue fft : 0.333527E+01 0.463232E-01 + queue fft (serial) : 0.180040E+01 0.250056E-01 + queue fft (message passing): 0.125185E+01 0.173868E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 103 -208.89676404 -9.6D-04 0.32266 0.10034 0.00035 0.00120 8487.0 + ok ok + + Forcing step in negative mode 1 eval=-2.2D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962919624940 48.00000000000000 3.7080375059872495E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.202 0.838 > + a2=< -0.079 10.960 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.614 b= 10.960 c= 10.046 + alpha= 89.731 beta= 90.161 gamma= 92.135 + omega= 727.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62439040 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088796633E+03 -0.42249E-03 0.58895E-01 + 20 -0.2088803972E+03 -0.57493E-05 0.23420E-04 + 30 -0.2088804077E+03 -0.86297E-07 0.23950E-06 + 40 -0.2088804079E+03 -0.18927E-08 0.37042E-08 + 50 -0.2088804079E+03 -0.91330E-09 0.18065E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088804079E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2256122745E+02 ( 0.47003E+00/electron) + hartree energy : 0.4603141200E+02 ( 0.95899E+00/electron) + exc-corr energy : -0.5259213812E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2008301786E+03 ( -0.95633E+01/ion) + + kinetic (planewave) : 0.1482983686E+03 ( 0.30895E+01/electron) + V_local (planewave) : -0.1456006362E+03 ( -0.30333E+01/electron) + V_nl (planewave) : -0.4187235589E+01 ( -0.87234E-01/electron) + V_Coul (planewave) : 0.9206282399E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6801209337E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8478659768E+00 + + orbital energies: + 0.6145949E+00 ( 16.724eV) + 0.5924973E+00 ( 16.123eV) + 0.5772093E+00 ( 15.707eV) + 0.5709529E+00 ( 15.537eV) + 0.5574496E+00 ( 15.169eV) + 0.5350361E+00 ( 14.559eV) + 0.5207823E+00 ( 14.171eV) + 0.5190968E+00 ( 14.125eV) + 0.4926179E+00 ( 13.405eV) + 0.4875579E+00 ( 13.267eV) + 0.4711974E+00 ( 12.822eV) + 0.4571476E+00 ( 12.440eV) + 0.4560528E+00 ( 12.410eV) + 0.4351184E+00 ( 11.840eV) + 0.4316449E+00 ( 11.746eV) + 0.4132954E+00 ( 11.246eV) + 0.4117517E+00 ( 11.204eV) + 0.3991414E+00 ( 10.861eV) + 0.3853236E+00 ( 10.485eV) + 0.3563361E+00 ( 9.696eV) + 0.3556938E+00 ( 9.679eV) + 0.3379012E+00 ( 9.195eV) + 0.3279548E+00 ( 8.924eV) + 0.3164707E+00 ( 8.612eV) + 0.2972845E+00 ( 8.090eV) + 0.2961546E+00 ( 8.059eV) + 0.2827655E+00 ( 7.695eV) + 0.2797167E+00 ( 7.612eV) + 0.2532603E+00 ( 6.892eV) + 0.2288628E+00 ( 6.228eV) + 0.2040501E+00 ( 5.553eV) + 0.2010964E+00 ( 5.472eV) + 0.1873479E+00 ( 5.098eV) + 0.1715710E+00 ( 4.669eV) + 0.1580058E+00 ( 4.300eV) + 0.1344919E+00 ( 3.660eV) + -0.7420249E-01 ( -2.019eV) + -0.8007331E-01 ( -2.179eV) + -0.1284441E+00 ( -3.495eV) + -0.1504044E+00 ( -4.093eV) + -0.1517389E+00 ( -4.129eV) + -0.1758239E+00 ( -4.784eV) + -0.1831651E+00 ( -4.984eV) + -0.2483017E+00 ( -6.757eV) + -0.2510963E+00 ( -6.833eV) + -0.2820858E+00 ( -7.676eV) + -0.3041968E+00 ( -8.278eV) + -0.4072857E+00 ( -11.083eV) + + Total PSPW energy : -0.2088804079E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306048E+01 + main loop : 0.155549E+02 + epilogue : 0.373590E-01 + total : 0.186528E+02 + cputime/step: 0.163736E+00 ( 95 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.116818E+00 0.122967E-02 + dot products : 0.327299E+01 0.344525E-01 + geodesic : 0.292977E+01 0.308396E-01 + ffm_dgemm : 0.515227E+00 0.542345E-02 + fmf_dgemm : 0.211327E+01 0.222450E-01 + m_diagonalize : 0.500622E-01 0.526970E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336869E+00 0.354598E-02 + local pseudopotentials : 0.587940E-03 0.618884E-05 + non-local pseudopotentials : 0.405110E+01 0.426432E-01 + hartree potentials : 0.152004E-01 0.160004E-03 + ion-ion interaction : 0.148170E+01 0.155969E-01 + structure factors : 0.125029E+00 0.131610E-02 + phase factors : 0.631809E-04 0.665062E-06 + masking and packing : 0.427680E+00 0.450190E-02 + queue fft : 0.438737E+01 0.461828E-01 + queue fft (serial) : 0.236407E+01 0.248849E-01 + queue fft (message passing): 0.164334E+01 0.172983E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:01 2011 <<< + Line search: + step= 0.46 grad=-5.8D-02 hess= 2.0D-01 energy= -208.880408 mode=bracket + new step= 0.14 predicted energy= -208.900826 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.568 -0.174 0.832 > + a2=< -0.077 10.964 0.037 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.965 c= 10.049 + alpha= 89.761 beta= 90.243 gamma= 91.878 + omega= 729.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491347 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088770685E+03 -0.20854E-03 0.28293E-01 + 20 -0.2088774292E+03 -0.27661E-05 0.10701E-04 + 30 -0.2088774343E+03 -0.43039E-07 0.11867E-06 + 40 -0.2088774344E+03 -0.10814E-08 0.17943E-08 + 50 -0.2088774344E+03 -0.64253E-09 0.35523E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088774344E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2246562591E+02 ( 0.46803E+00/electron) + hartree energy : 0.4595640878E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5256574315E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007986912E+03 ( -0.95618E+01/ion) + + kinetic (planewave) : 0.1481728529E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454667700E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4175491777E+01 ( -0.86989E-01/electron) + V_Coul (planewave) : 0.9191281756E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6797778280E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8483823084E+00 + + orbital energies: + 0.6143765E+00 ( 16.718eV) + 0.5999674E+00 ( 16.326eV) + 0.5796043E+00 ( 15.772eV) + 0.5737542E+00 ( 15.613eV) + 0.5544728E+00 ( 15.088eV) + 0.5340162E+00 ( 14.531eV) + 0.5202165E+00 ( 14.156eV) + 0.5169998E+00 ( 14.068eV) + 0.4928110E+00 ( 13.410eV) + 0.4867264E+00 ( 13.245eV) + 0.4660868E+00 ( 12.683eV) + 0.4649515E+00 ( 12.652eV) + 0.4555075E+00 ( 12.395eV) + 0.4283580E+00 ( 11.656eV) + 0.4280639E+00 ( 11.648eV) + 0.4135901E+00 ( 11.254eV) + 0.4123575E+00 ( 11.221eV) + 0.3962038E+00 ( 10.781eV) + 0.3849266E+00 ( 10.474eV) + 0.3592673E+00 ( 9.776eV) + 0.3489338E+00 ( 9.495eV) + 0.3326391E+00 ( 9.052eV) + 0.3263977E+00 ( 8.882eV) + 0.3129197E+00 ( 8.515eV) + 0.3011434E+00 ( 8.195eV) + 0.2918773E+00 ( 7.942eV) + 0.2879094E+00 ( 7.834eV) + 0.2748058E+00 ( 7.478eV) + 0.2524736E+00 ( 6.870eV) + 0.2245692E+00 ( 6.111eV) + 0.2001452E+00 ( 5.446eV) + 0.1969859E+00 ( 5.360eV) + 0.1924773E+00 ( 5.238eV) + 0.1649405E+00 ( 4.488eV) + 0.1633856E+00 ( 4.446eV) + 0.1251177E+00 ( 3.405eV) + -0.6662288E-01 ( -1.813eV) + -0.8094071E-01 ( -2.203eV) + -0.1241153E+00 ( -3.377eV) + -0.1518988E+00 ( -4.133eV) + -0.1588896E+00 ( -4.324eV) + -0.1769427E+00 ( -4.815eV) + -0.1863629E+00 ( -5.071eV) + -0.2408479E+00 ( -6.554eV) + -0.2532012E+00 ( -6.890eV) + -0.2863149E+00 ( -7.791eV) + -0.3110828E+00 ( -8.465eV) + -0.4089463E+00 ( -11.128eV) + + Total PSPW energy : -0.2088774344E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306154E+01 + main loop : 0.154938E+02 + epilogue : 0.373211E-01 + total : 0.185927E+02 + cputime/step: 0.164828E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116235E+00 0.123654E-02 + dot products : 0.319767E+01 0.340178E-01 + geodesic : 0.288962E+01 0.307406E-01 + ffm_dgemm : 0.506053E+00 0.538354E-02 + fmf_dgemm : 0.213147E+01 0.226753E-01 + m_diagonalize : 0.485580E-01 0.516574E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333021E+00 0.354278E-02 + local pseudopotentials : 0.577211E-03 0.614055E-05 + non-local pseudopotentials : 0.409695E+01 0.435846E-01 + hartree potentials : 0.149069E-01 0.158584E-03 + ion-ion interaction : 0.148159E+01 0.157616E-01 + structure factors : 0.124872E+00 0.132843E-02 + phase factors : 0.669956E-04 0.712719E-06 + masking and packing : 0.421480E+00 0.448383E-02 + queue fft : 0.438902E+01 0.466917E-01 + queue fft (serial) : 0.234437E+01 0.249401E-01 + queue fft (message passing): 0.166543E+01 0.177173E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.165 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.270 gamma= 91.792 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509249 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088903074E+03 -0.28348E-04 0.32757E-02 + 20 -0.2088903562E+03 -0.37703E-06 0.15818E-05 + 30 -0.2088903569E+03 -0.58866E-08 0.16733E-07 + 40 -0.2088903569E+03 -0.85382E-09 0.15179E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088903569E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243153474E+02 ( 0.46732E+00/electron) + hartree energy : 0.4595336818E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5256055657E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007790875E+03 ( -0.95609E+01/ion) + + kinetic (planewave) : 0.1481729205E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454854626E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4191538904E+01 ( -0.87324E-01/electron) + V_Coul (planewave) : 0.9190673636E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6797112054E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486124545E+00 + + orbital energies: + 0.6149943E+00 ( 16.735eV) + 0.6014308E+00 ( 16.366eV) + 0.5799729E+00 ( 15.782eV) + 0.5743570E+00 ( 15.629eV) + 0.5536354E+00 ( 15.065eV) + 0.5327450E+00 ( 14.497eV) + 0.5201729E+00 ( 14.155eV) + 0.5160945E+00 ( 14.044eV) + 0.4935041E+00 ( 13.429eV) + 0.4868432E+00 ( 13.248eV) + 0.4671665E+00 ( 12.712eV) + 0.4649499E+00 ( 12.652eV) + 0.4555156E+00 ( 12.395eV) + 0.4270864E+00 ( 11.622eV) + 0.4269706E+00 ( 11.619eV) + 0.4126226E+00 ( 11.228eV) + 0.4126043E+00 ( 11.228eV) + 0.3952143E+00 ( 10.754eV) + 0.3844762E+00 ( 10.462eV) + 0.3604357E+00 ( 9.808eV) + 0.3474663E+00 ( 9.455eV) + 0.3305541E+00 ( 8.995eV) + 0.3249829E+00 ( 8.843eV) + 0.3111318E+00 ( 8.466eV) + 0.3025271E+00 ( 8.232eV) + 0.2897320E+00 ( 7.884eV) + 0.2894679E+00 ( 7.877eV) + 0.2733701E+00 ( 7.439eV) + 0.2525063E+00 ( 6.871eV) + 0.2230848E+00 ( 6.070eV) + 0.1986574E+00 ( 5.406eV) + 0.1953425E+00 ( 5.316eV) + 0.1943891E+00 ( 5.290eV) + 0.1643744E+00 ( 4.473eV) + 0.1634861E+00 ( 4.449eV) + 0.1218069E+00 ( 3.315eV) + -0.6410042E-01 ( -1.744eV) + -0.8136095E-01 ( -2.214eV) + -0.1231245E+00 ( -3.350eV) + -0.1518666E+00 ( -4.133eV) + -0.1611468E+00 ( -4.385eV) + -0.1768398E+00 ( -4.812eV) + -0.1867761E+00 ( -5.082eV) + -0.2391241E+00 ( -6.507eV) + -0.2537752E+00 ( -6.906eV) + -0.2875860E+00 ( -7.826eV) + -0.3130159E+00 ( -8.518eV) + -0.4091882E+00 ( -11.135eV) + + Total PSPW energy : -0.2088903569E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306295E+01 + main loop : 0.129244E+02 + epilogue : 0.379870E-01 + total : 0.160253E+02 + cputime/step: 0.161555E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.981369E-01 0.122671E-02 + dot products : 0.261771E+01 0.327214E-01 + geodesic : 0.231904E+01 0.289880E-01 + ffm_dgemm : 0.435622E+00 0.544528E-02 + fmf_dgemm : 0.186410E+01 0.233012E-01 + m_diagonalize : 0.418999E-01 0.523749E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283454E+00 0.354317E-02 + local pseudopotentials : 0.552893E-03 0.691116E-05 + non-local pseudopotentials : 0.348573E+01 0.435716E-01 + hartree potentials : 0.127106E-01 0.158882E-03 + ion-ion interaction : 0.118572E+01 0.148215E-01 + structure factors : 0.100941E+00 0.126176E-02 + phase factors : 0.679493E-04 0.849366E-06 + masking and packing : 0.358512E+00 0.448141E-02 + queue fft : 0.368199E+01 0.460249E-01 + queue fft (serial) : 0.199657E+01 0.249572E-01 + queue fft (message passing): 0.137707E+01 0.172134E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.158 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.289 gamma= 91.735 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521294 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965418E+03 -0.13119E-04 0.14616E-02 + 20 -0.2088965639E+03 -0.15866E-06 0.67520E-06 + 30 -0.2088965641E+03 -0.26507E-08 0.68863E-08 + 40 -0.2088965642E+03 -0.84735E-09 0.43563E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965642E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241125192E+02 ( 0.46690E+00/electron) + hartree energy : 0.4595204402E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5255662382E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007652138E+03 ( -0.95602E+01/ion) + + kinetic (planewave) : 0.1481714764E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454942325E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4204014502E+01 ( -0.87584E-01/electron) + V_Coul (planewave) : 0.9190408803E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6796606556E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487478666E+00 + + orbital energies: + 0.6153220E+00 ( 16.744eV) + 0.6021478E+00 ( 16.385eV) + 0.5801393E+00 ( 15.787eV) + 0.5749463E+00 ( 15.645eV) + 0.5532059E+00 ( 15.054eV) + 0.5325479E+00 ( 14.491eV) + 0.5202645E+00 ( 14.157eV) + 0.5158296E+00 ( 14.037eV) + 0.4943457E+00 ( 13.452eV) + 0.4870619E+00 ( 13.254eV) + 0.4683793E+00 ( 12.745eV) + 0.4644999E+00 ( 12.640eV) + 0.4555214E+00 ( 12.395eV) + 0.4263090E+00 ( 11.601eV) + 0.4262632E+00 ( 11.599eV) + 0.4127634E+00 ( 11.232eV) + 0.4116531E+00 ( 11.202eV) + 0.3944496E+00 ( 10.734eV) + 0.3840290E+00 ( 10.450eV) + 0.3610510E+00 ( 9.825eV) + 0.3465375E+00 ( 9.430eV) + 0.3298408E+00 ( 8.975eV) + 0.3235196E+00 ( 8.803eV) + 0.3097212E+00 ( 8.428eV) + 0.3032377E+00 ( 8.252eV) + 0.2907627E+00 ( 7.912eV) + 0.2883859E+00 ( 7.847eV) + 0.2724286E+00 ( 7.413eV) + 0.2525265E+00 ( 6.872eV) + 0.2220414E+00 ( 6.042eV) + 0.1977901E+00 ( 5.382eV) + 0.1954765E+00 ( 5.319eV) + 0.1942591E+00 ( 5.286eV) + 0.1648748E+00 ( 4.487eV) + 0.1628318E+00 ( 4.431eV) + 0.1196441E+00 ( 3.256eV) + -0.6245031E-01 ( -1.699eV) + -0.8171320E-01 ( -2.224eV) + -0.1225769E+00 ( -3.336eV) + -0.1517592E+00 ( -4.130eV) + -0.1626858E+00 ( -4.427eV) + -0.1765940E+00 ( -4.805eV) + -0.1868567E+00 ( -5.085eV) + -0.2381985E+00 ( -6.482eV) + -0.2542083E+00 ( -6.917eV) + -0.2884783E+00 ( -7.850eV) + -0.3141952E+00 ( -8.550eV) + -0.4092657E+00 ( -11.137eV) + + Total PSPW energy : -0.2088965642E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306028E+01 + main loop : 0.128777E+02 + epilogue : 0.367351E-01 + total : 0.159747E+02 + cputime/step: 0.171702E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.933542E-01 0.124472E-02 + dot products : 0.273472E+01 0.364629E-01 + geodesic : 0.237240E+01 0.316319E-01 + ffm_dgemm : 0.421952E+00 0.562602E-02 + fmf_dgemm : 0.181317E+01 0.241756E-01 + m_diagonalize : 0.397840E-01 0.530453E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265617E+00 0.354156E-02 + local pseudopotentials : 0.606060E-03 0.808080E-05 + non-local pseudopotentials : 0.354963E+01 0.473284E-01 + hartree potentials : 0.119081E-01 0.158774E-03 + ion-ion interaction : 0.118563E+01 0.158084E-01 + structure factors : 0.103663E+00 0.138217E-02 + phase factors : 0.741482E-04 0.988642E-06 + masking and packing : 0.348783E+00 0.465043E-02 + queue fft : 0.357166E+01 0.476221E-01 + queue fft (serial) : 0.189143E+01 0.252190E-01 + queue fft (message passing): 0.136760E+01 0.182347E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984286059728 48.00000000000000 1.5713940271666615E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.165 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.270 gamma= 91.792 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509249 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088904097E+03 -0.10931E-04 0.13373E-02 + 20 -0.2088904281E+03 -0.12946E-06 0.55496E-06 + 30 -0.2088904283E+03 -0.21349E-08 0.55346E-08 + 40 -0.2088904283E+03 -0.69042E-09 0.36340E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088904283E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243162374E+02 ( 0.46733E+00/electron) + hartree energy : 0.4595760174E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5256061900E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007750578E+03 ( -0.95607E+01/ion) + + kinetic (planewave) : 0.1481734660E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454939419E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4191877354E+01 ( -0.87331E-01/electron) + V_Coul (planewave) : 0.9191520349E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6797122646E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486124112E+00 + + orbital energies: + 0.6150032E+00 ( 16.735eV) + 0.6014485E+00 ( 16.366eV) + 0.5799514E+00 ( 15.781eV) + 0.5743108E+00 ( 15.628eV) + 0.5536301E+00 ( 15.065eV) + 0.5327570E+00 ( 14.497eV) + 0.5202413E+00 ( 14.157eV) + 0.5161571E+00 ( 14.045eV) + 0.4935283E+00 ( 13.430eV) + 0.4868452E+00 ( 13.248eV) + 0.4671601E+00 ( 12.712eV) + 0.4649683E+00 ( 12.653eV) + 0.4554888E+00 ( 12.395eV) + 0.4270737E+00 ( 11.621eV) + 0.4269158E+00 ( 11.617eV) + 0.4126402E+00 ( 11.229eV) + 0.4126140E+00 ( 11.228eV) + 0.3952136E+00 ( 10.754eV) + 0.3844555E+00 ( 10.462eV) + 0.3604460E+00 ( 9.808eV) + 0.3474678E+00 ( 9.455eV) + 0.3305623E+00 ( 8.995eV) + 0.3249936E+00 ( 8.844eV) + 0.3111128E+00 ( 8.466eV) + 0.3025276E+00 ( 8.232eV) + 0.2897370E+00 ( 7.884eV) + 0.2894559E+00 ( 7.877eV) + 0.2733566E+00 ( 7.438eV) + 0.2525096E+00 ( 6.871eV) + 0.2230516E+00 ( 6.070eV) + 0.1987014E+00 ( 5.407eV) + 0.1953045E+00 ( 5.315eV) + 0.1943999E+00 ( 5.290eV) + 0.1643437E+00 ( 4.472eV) + 0.1635008E+00 ( 4.449eV) + 0.1218343E+00 ( 3.315eV) + -0.6412796E-01 ( -1.745eV) + -0.8130969E-01 ( -2.213eV) + -0.1231117E+00 ( -3.350eV) + -0.1518798E+00 ( -4.133eV) + -0.1611722E+00 ( -4.386eV) + -0.1768113E+00 ( -4.811eV) + -0.1867668E+00 ( -5.082eV) + -0.2391365E+00 ( -6.507eV) + -0.2537975E+00 ( -6.906eV) + -0.2876213E+00 ( -7.827eV) + -0.3129774E+00 ( -8.517eV) + -0.4091846E+00 ( -11.135eV) + + Total PSPW energy : -0.2088904283E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307106E+01 + main loop : 0.123704E+02 + epilogue : 0.380199E-01 + total : 0.154795E+02 + cputime/step: 0.164939E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.926464E-01 0.123528E-02 + dot products : 0.249249E+01 0.332332E-01 + geodesic : 0.219657E+01 0.292876E-01 + ffm_dgemm : 0.408756E+00 0.545008E-02 + fmf_dgemm : 0.177817E+01 0.237090E-01 + m_diagonalize : 0.394568E-01 0.526091E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265622E+00 0.354162E-02 + local pseudopotentials : 0.571966E-03 0.762622E-05 + non-local pseudopotentials : 0.335426E+01 0.447235E-01 + hartree potentials : 0.120330E-01 0.160440E-03 + ion-ion interaction : 0.118562E+01 0.158083E-01 + structure factors : 0.992684E-01 0.132358E-02 + phase factors : 0.691414E-04 0.921885E-06 + masking and packing : 0.336059E+00 0.448079E-02 + queue fft : 0.347109E+01 0.462812E-01 + queue fft (serial) : 0.187198E+01 0.249598E-01 + queue fft (message passing): 0.130605E+01 0.174140E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:07 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.165 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.270 gamma= 91.792 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509249 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088905616E+03 -0.29018E-06 0.68385E-04 + 20 -0.2088905621E+03 -0.49309E-08 0.19027E-07 + 30 -0.2088905621E+03 -0.66564E-09 0.18098E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088905621E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243179916E+02 ( 0.46733E+00/electron) + hartree energy : 0.4596609474E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5256073909E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007669588E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481745382E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455109531E+03 ( -0.30315E+01/electron) + V_nl (planewave) : -0.4192544133E+01 ( -0.87345E-01/electron) + V_Coul (planewave) : 0.9193218948E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6797143135E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486123228E+00 + + orbital energies: + 0.6150220E+00 ( 16.736eV) + 0.6014829E+00 ( 16.367eV) + 0.5799090E+00 ( 15.780eV) + 0.5742176E+00 ( 15.625eV) + 0.5536195E+00 ( 15.065eV) + 0.5327808E+00 ( 14.498eV) + 0.5203801E+00 ( 14.160eV) + 0.5162808E+00 ( 14.049eV) + 0.4935771E+00 ( 13.431eV) + 0.4868500E+00 ( 13.248eV) + 0.4671468E+00 ( 12.712eV) + 0.4650064E+00 ( 12.654eV) + 0.4554340E+00 ( 12.393eV) + 0.4270490E+00 ( 11.621eV) + 0.4268055E+00 ( 11.614eV) + 0.4126743E+00 ( 11.230eV) + 0.4126326E+00 ( 11.228eV) + 0.3952115E+00 ( 10.754eV) + 0.3844138E+00 ( 10.461eV) + 0.3604659E+00 ( 9.809eV) + 0.3474706E+00 ( 9.455eV) + 0.3305795E+00 ( 8.996eV) + 0.3250161E+00 ( 8.844eV) + 0.3110734E+00 ( 8.465eV) + 0.3025285E+00 ( 8.232eV) + 0.2897458E+00 ( 7.884eV) + 0.2894325E+00 ( 7.876eV) + 0.2733298E+00 ( 7.438eV) + 0.2525165E+00 ( 6.871eV) + 0.2229853E+00 ( 6.068eV) + 0.1987906E+00 ( 5.409eV) + 0.1952287E+00 ( 5.312eV) + 0.1944214E+00 ( 5.291eV) + 0.1642829E+00 ( 4.470eV) + 0.1635308E+00 ( 4.450eV) + 0.1218899E+00 ( 3.317eV) + -0.6418350E-01 ( -1.747eV) + -0.8120707E-01 ( -2.210eV) + -0.1230864E+00 ( -3.349eV) + -0.1519071E+00 ( -4.134eV) + -0.1612246E+00 ( -4.387eV) + -0.1767535E+00 ( -4.810eV) + -0.1867474E+00 ( -5.082eV) + -0.2391620E+00 ( -6.508eV) + -0.2538407E+00 ( -6.907eV) + -0.2876922E+00 ( -7.829eV) + -0.3129008E+00 ( -8.515eV) + -0.4091770E+00 ( -11.134eV) + + Total PSPW energy : -0.2088905621E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224828E+00 + main loop : 0.964799E+01 + epilogue : 0.362720E-01 + total : 0.990909E+01 + cputime/step: 0.169263E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.711172E-01 0.124767E-02 + dot products : 0.201361E+01 0.353264E-01 + geodesic : 0.178301E+01 0.312809E-01 + ffm_dgemm : 0.311163E+00 0.545901E-02 + fmf_dgemm : 0.135213E+01 0.237215E-01 + m_diagonalize : 0.295992E-01 0.519284E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.202026E+00 0.354432E-02 + local pseudopotentials : 0.597954E-03 0.104904E-04 + non-local pseudopotentials : 0.262808E+01 0.461066E-01 + hartree potentials : 0.925899E-02 0.162438E-03 + ion-ion interaction : 0.889698E+00 0.156087E-01 + structure factors : 0.762520E-01 0.133775E-02 + phase factors : 0.729561E-04 0.127993E-05 + masking and packing : 0.260010E+00 0.456158E-02 + queue fft : 0.265943E+01 0.466566E-01 + queue fft (serial) : 0.142440E+01 0.249895E-01 + queue fft (message passing): 0.100710E+01 0.176684E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:17 2011 <<< +warning: line search wanted E= -208.900826 found E= -208.877434 Giving up search, set alpha= 0.02 + + -------- + Step 104 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06336253 5.29136366 3.28714495 + 2 Si 14.0000 4.12733675 5.50895814 7.54432019 + 3 Si 14.0000 1.07421835 9.77491900 4.39050262 + 4 Si 14.0000 4.11648092 1.02540280 6.44096252 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82903129 7.68938643 8.98088327 + 7 Mg 12.0000 4.36166798 3.11093537 1.85058187 + 8 O 8.0000 0.97053355 8.22125471 1.87016986 + 9 O 8.0000 4.22016572 2.57906709 8.96129528 + 10 O 8.0000 3.58175191 6.71971563 4.33620750 + 11 O 8.0000 1.60894736 4.08060617 6.49525765 + 12 O 8.0000 1.60459805 4.45356294 0.42727421 + 13 O 8.0000 3.58610123 6.34675886 10.40419093 + 14 O 8.0000 1.71618727 1.37571158 2.72079177 + 15 O 8.0000 3.47451201 9.42461022 8.11067337 + 16 O 8.0000 4.52827707 10.39486442 3.92749320 + 17 O 8.0000 0.66242220 0.40545738 6.90397195 + 18 O 8.0000 -0.04213048 7.33038009 5.87153255 + 19 O 8.0000 5.23282975 3.46994171 4.95993259 + 20 H 1.0000 4.61209164 7.43575370 2.94543184 + 21 H 1.0000 0.57860763 3.36456810 7.88603330 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.163 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + a= 6.627 b= 10.966 c= 10.050 + alpha= 89.773 beta= 90.275 gamma= 91.778 + omega= 730.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.163 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.966 c= 10.050 + alpha= 89.773 beta= 90.275 gamma= 91.778 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512252 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088930988E+03 -0.11307E-05 0.14766E-03 + 20 -0.2088931008E+03 -0.15967E-07 0.61242E-07 + 30 -0.2088931008E+03 -0.99853E-09 0.71342E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088931008E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2242628231E+02 ( 0.46721E+00/electron) + hartree energy : 0.4595409817E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5255982441E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007756513E+03 ( -0.95607E+01/ion) + + kinetic (planewave) : 0.1481753023E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454909370E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4196088560E+01 ( -0.87419E-01/electron) + V_Coul (planewave) : 0.9190819635E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6797019077E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486503354E+00 + + orbital energies: + 0.6149244E+00 ( 16.733eV) + 0.6014523E+00 ( 16.366eV) + 0.5800515E+00 ( 15.784eV) + 0.5745993E+00 ( 15.636eV) + 0.5534674E+00 ( 15.061eV) + 0.5327680E+00 ( 14.497eV) + 0.5202004E+00 ( 14.155eV) + 0.5160542E+00 ( 14.043eV) + 0.4937366E+00 ( 13.435eV) + 0.4869064E+00 ( 13.250eV) + 0.4675002E+00 ( 12.721eV) + 0.4647453E+00 ( 12.646eV) + 0.4555344E+00 ( 12.396eV) + 0.4268437E+00 ( 11.615eV) + 0.4267735E+00 ( 11.613eV) + 0.4126082E+00 ( 11.228eV) + 0.4123705E+00 ( 11.221eV) + 0.3950579E+00 ( 10.750eV) + 0.3843953E+00 ( 10.460eV) + 0.3605920E+00 ( 9.812eV) + 0.3472507E+00 ( 9.449eV) + 0.3303263E+00 ( 8.989eV) + 0.3246561E+00 ( 8.834eV) + 0.3107522E+00 ( 8.456eV) + 0.3026906E+00 ( 8.237eV) + 0.2898078E+00 ( 7.886eV) + 0.2894114E+00 ( 7.875eV) + 0.2731431E+00 ( 7.433eV) + 0.2525330E+00 ( 6.872eV) + 0.2228113E+00 ( 6.063eV) + 0.1983846E+00 ( 5.398eV) + 0.1951327E+00 ( 5.310eV) + 0.1946924E+00 ( 5.298eV) + 0.1644962E+00 ( 4.476eV) + 0.1633360E+00 ( 4.445eV) + 0.1212090E+00 ( 3.298eV) + -0.6366156E-01 ( -1.732eV) + -0.8145335E-01 ( -2.216eV) + -0.1229674E+00 ( -3.346eV) + -0.1518360E+00 ( -4.132eV) + -0.1615414E+00 ( -4.396eV) + -0.1767634E+00 ( -4.810eV) + -0.1868014E+00 ( -5.083eV) + -0.2388556E+00 ( -6.500eV) + -0.2538669E+00 ( -6.908eV) + -0.2878197E+00 ( -7.832eV) + -0.3133097E+00 ( -8.526eV) + -0.4091973E+00 ( -11.135eV) + + Total PSPW energy : -0.2088931008E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00070 -0.00858 0.00689 ) + 2 Si ( 0.00070 0.00858 -0.00689 ) + 3 Si ( 0.00908 -0.00727 -0.00542 ) + 4 Si ( -0.00908 0.00727 0.00542 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01159 -0.00788 -0.00188 ) + 7 Mg ( 0.01159 0.00788 0.00188 ) + 8 O ( 0.00919 -0.00477 0.00166 ) + 9 O ( -0.00919 0.00477 -0.00166 ) + 10 O ( 0.01274 -0.00021 0.00969 ) + 11 O ( -0.01274 0.00021 -0.00969 ) + 12 O ( 0.00063 -0.01290 0.00615 ) + 13 O ( -0.00063 0.01290 -0.00615 ) + 14 O ( -0.00582 0.00277 0.01027 ) + 15 O ( 0.00582 -0.00277 -0.01027 ) + 16 O ( -0.00972 0.00258 0.02006 ) + 17 O ( 0.00972 -0.00258 -0.02006 ) + 18 O ( 0.01878 -0.02647 -0.02610 ) + 19 O ( -0.01878 0.02647 0.02610 ) + 20 H ( -0.00450 -0.00630 -0.01490 ) + 21 H ( 0.00450 0.00630 0.01490 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.863037E-01 + |F|/nion = 0.410970E-02 + max|Fatom|= 0.416510E-01 ( 2.142eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05052 0.04840 -0.02739 ) + ( 0.07401 0.02173 -0.02893 ) + ( -0.01657 -0.02084 0.09335 ) + =================================================== + |S| = 0.14783E+00 + pressure = 0.552E-01 au + = 0.162E+02 Mbar + = 0.162E+04 GPa + = 0.160E+08 atm + + + dE/da = 0.04621 + dE/db = 0.02132 + dE/dc = 0.09613 + dE/dalpha = 0.29428 + dE/dbeta = 0.15294 + dE/dgamma = -0.49808 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308366E+01 + main loop : 0.143971E+02 + epilogue : 0.373261E-01 + total : 0.175181E+02 + cputime/step: 0.239952E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.100837E+00 0.168062E-02 + dot products : 0.221576E+01 0.369293E-01 + geodesic : 0.183727E+01 0.306211E-01 + ffm_dgemm : 0.337126E+00 0.561876E-02 + fmf_dgemm : 0.139354E+01 0.232256E-01 + m_diagonalize : 0.325062E-01 0.541770E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.213101E+00 0.355169E-02 + local pseudopotentials : 0.458121E-02 0.763535E-04 + non-local pseudopotentials : 0.288006E+01 0.480010E-01 + hartree potentials : 0.959039E-02 0.159840E-03 + ion-ion interaction : 0.183954E+01 0.306589E-01 + structure factors : 0.928640E-01 0.154773E-02 + phase factors : 0.538826E-04 0.898043E-06 + masking and packing : 0.291035E+00 0.485058E-02 + queue fft : 0.278230E+01 0.463716E-01 + queue fft (serial) : 0.150184E+01 0.250307E-01 + queue fft (message passing): 0.104202E+01 0.173671E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 104 -208.89310084 3.7D-03 0.29265 0.10057 0.00038 0.00156 8599.2 + ok ok + + Forcing step in negative mode 1 eval=-2.3D+01 grad= 9.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.56 + Restricting overall step due to uphill motion. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974895956905 48.00000000000000 2.5104043094614781E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.562 -0.192 0.836 > + a2=< -0.078 10.962 0.038 > + a3=< -1.303 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.618 b= 10.962 c= 10.047 + alpha= 89.743 beta= 90.194 gamma= 92.046 + omega= 728.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62459278 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088782873E+03 -0.10040E-03 0.13042E-01 + 20 -0.2088784611E+03 -0.13051E-05 0.54291E-05 + 30 -0.2088784635E+03 -0.19417E-07 0.56892E-07 + 40 -0.2088784636E+03 -0.91237E-09 0.61632E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088784636E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2253224372E+02 ( 0.46942E+00/electron) + hartree energy : 0.4598926564E+02 ( 0.95811E+00/electron) + exc-corr energy : -0.5257912226E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2008375696E+03 ( -0.95637E+01/ion) + + kinetic (planewave) : 0.1482347392E+03 ( 0.30882E+01/electron) + V_local (planewave) : -0.1455055346E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4180242008E+01 ( -0.87088E-01/electron) + V_Coul (planewave) : 0.9197853129E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6799525021E+02 ( -0.14166E+01/electron) + Virial Coefficient : -0.8479961995E+00 + + orbital energies: + 0.6149579E+00 ( 16.734eV) + 0.5976515E+00 ( 16.263eV) + 0.5793761E+00 ( 15.766eV) + 0.5730065E+00 ( 15.592eV) + 0.5555751E+00 ( 15.118eV) + 0.5346679E+00 ( 14.549eV) + 0.5213642E+00 ( 14.187eV) + 0.5185242E+00 ( 14.110eV) + 0.4935707E+00 ( 13.431eV) + 0.4874987E+00 ( 13.266eV) + 0.4678516E+00 ( 12.731eV) + 0.4624231E+00 ( 12.583eV) + 0.4556429E+00 ( 12.399eV) + 0.4296616E+00 ( 11.692eV) + 0.4296105E+00 ( 11.690eV) + 0.4145054E+00 ( 11.279eV) + 0.4124052E+00 ( 11.222eV) + 0.3974241E+00 ( 10.815eV) + 0.3850811E+00 ( 10.479eV) + 0.3585233E+00 ( 9.756eV) + 0.3517218E+00 ( 9.571eV) + 0.3356573E+00 ( 9.134eV) + 0.3273171E+00 ( 8.907eV) + 0.3141476E+00 ( 8.548eV) + 0.2997731E+00 ( 8.157eV) + 0.2939968E+00 ( 8.000eV) + 0.2866480E+00 ( 7.800eV) + 0.2768107E+00 ( 7.532eV) + 0.2529412E+00 ( 6.883eV) + 0.2259055E+00 ( 6.147eV) + 0.2023010E+00 ( 5.505eV) + 0.1986233E+00 ( 5.405eV) + 0.1910798E+00 ( 5.200eV) + 0.1675605E+00 ( 4.560eV) + 0.1623344E+00 ( 4.417eV) + 0.1291819E+00 ( 3.515eV) + -0.6898517E-01 ( -1.877eV) + -0.7972818E-01 ( -2.170eV) + -0.1251860E+00 ( -3.407eV) + -0.1515860E+00 ( -4.125eV) + -0.1564932E+00 ( -4.258eV) + -0.1761981E+00 ( -4.795eV) + -0.1849513E+00 ( -5.033eV) + -0.2428065E+00 ( -6.607eV) + -0.2520772E+00 ( -6.859eV) + -0.2848207E+00 ( -7.750eV) + -0.3082387E+00 ( -8.388eV) + -0.4081287E+00 ( -11.106eV) + + Total PSPW energy : -0.2088784636E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307428E+01 + main loop : 0.138289E+02 + epilogue : 0.375381E-01 + total : 0.169407E+02 + cputime/step: 0.162693E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.105102E+00 0.123649E-02 + dot products : 0.285544E+01 0.335935E-01 + geodesic : 0.254393E+01 0.299285E-01 + ffm_dgemm : 0.473337E+00 0.556867E-02 + fmf_dgemm : 0.198224E+01 0.233204E-01 + m_diagonalize : 0.448985E-01 0.528218E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.301245E+00 0.354406E-02 + local pseudopotentials : 0.627041E-03 0.737695E-05 + non-local pseudopotentials : 0.368194E+01 0.433169E-01 + hartree potentials : 0.140531E-01 0.165331E-03 + ion-ion interaction : 0.118564E+01 0.139487E-01 + structure factors : 0.106160E+00 0.124895E-02 + phase factors : 0.720024E-04 0.847087E-06 + masking and packing : 0.386108E+00 0.454245E-02 + queue fft : 0.397422E+01 0.467555E-01 + queue fft (serial) : 0.211917E+01 0.249314E-01 + queue fft (message passing): 0.151169E+01 0.177846E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:51 2011 <<< + Line search: + step= 0.28 grad=-5.1D-02 hess= 3.6D-01 energy= -208.878464 mode=bracket + new step= 0.07 predicted energy= -208.894861 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.170 0.831 > + a2=< -0.076 10.965 0.037 > + a3=< -1.305 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.965 c= 10.050 + alpha= 89.766 beta= 90.255 gamma= 91.844 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498994 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088767776E+03 -0.60296E-04 0.74135E-02 + 20 -0.2088768807E+03 -0.76497E-06 0.30231E-05 + 30 -0.2088768821E+03 -0.11291E-07 0.34028E-07 + 40 -0.2088768822E+03 -0.78674E-09 0.33737E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088768822E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2245406455E+02 ( 0.46779E+00/electron) + hartree energy : 0.4594962735E+02 ( 0.95728E+00/electron) + exc-corr energy : -0.5256188043E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007922309E+03 ( -0.95615E+01/ion) + + kinetic (planewave) : 0.1481572870E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454541775E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4175507705E+01 ( -0.86990E-01/electron) + V_Coul (planewave) : 0.9189925470E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6797279193E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8484444133E+00 + + orbital energies: + 0.6147942E+00 ( 16.730eV) + 0.6012127E+00 ( 16.360eV) + 0.5800666E+00 ( 15.785eV) + 0.5742638E+00 ( 15.627eV) + 0.5540177E+00 ( 15.076eV) + 0.5335344E+00 ( 14.518eV) + 0.5204769E+00 ( 14.163eV) + 0.5167014E+00 ( 14.060eV) + 0.4934308E+00 ( 13.427eV) + 0.4868841E+00 ( 13.249eV) + 0.4663759E+00 ( 12.691eV) + 0.4655823E+00 ( 12.669eV) + 0.4555716E+00 ( 12.397eV) + 0.4276918E+00 ( 11.638eV) + 0.4271718E+00 ( 11.624eV) + 0.4131733E+00 ( 11.243eV) + 0.4126003E+00 ( 11.228eV) + 0.3956335E+00 ( 10.766eV) + 0.3846185E+00 ( 10.466eV) + 0.3600520E+00 ( 9.798eV) + 0.3481493E+00 ( 9.474eV) + 0.3315104E+00 ( 9.021eV) + 0.3258519E+00 ( 8.867eV) + 0.3118739E+00 ( 8.487eV) + 0.3020205E+00 ( 8.218eV) + 0.2906597E+00 ( 7.909eV) + 0.2891258E+00 ( 7.868eV) + 0.2740469E+00 ( 7.457eV) + 0.2525164E+00 ( 6.871eV) + 0.2235961E+00 ( 6.084eV) + 0.1994171E+00 ( 5.426eV) + 0.1960401E+00 ( 5.335eV) + 0.1938298E+00 ( 5.274eV) + 0.1643348E+00 ( 4.472eV) + 0.1640833E+00 ( 4.465eV) + 0.1232345E+00 ( 3.353eV) + -0.6509144E-01 ( -1.771eV) + -0.8102502E-01 ( -2.205eV) + -0.1234712E+00 ( -3.360eV) + -0.1519851E+00 ( -4.136eV) + -0.1604116E+00 ( -4.365eV) + -0.1768409E+00 ( -4.812eV) + -0.1865761E+00 ( -5.077eV) + -0.2397931E+00 ( -6.525eV) + -0.2534924E+00 ( -6.898eV) + -0.2871316E+00 ( -7.813eV) + -0.3122261E+00 ( -8.496eV) + -0.4090675E+00 ( -11.131eV) + + Total PSPW energy : -0.2088768822E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306129E+01 + main loop : 0.129801E+02 + epilogue : 0.374901E-01 + total : 0.160789E+02 + cputime/step: 0.156387E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.100980E+00 0.121663E-02 + dot products : 0.269665E+01 0.324897E-01 + geodesic : 0.241362E+01 0.290798E-01 + ffm_dgemm : 0.453342E+00 0.546195E-02 + fmf_dgemm : 0.180280E+01 0.217205E-01 + m_diagonalize : 0.434947E-01 0.524033E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.294086E+00 0.354320E-02 + local pseudopotentials : 0.621080E-03 0.748290E-05 + non-local pseudopotentials : 0.338702E+01 0.408075E-01 + hartree potentials : 0.126710E-01 0.152663E-03 + ion-ion interaction : 0.118570E+01 0.142855E-01 + structure factors : 0.102005E+00 0.122897E-02 + phase factors : 0.908375E-04 0.109443E-05 + masking and packing : 0.369974E+00 0.445751E-02 + queue fft : 0.374500E+01 0.451205E-01 + queue fft (serial) : 0.205208E+01 0.247239E-01 + queue fft (message passing): 0.137730E+01 0.165940E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.165 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.270 gamma= 91.794 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62508926 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088902480E+03 -0.47003E-05 0.47135E-03 + 20 -0.2088902564E+03 -0.65383E-07 0.28680E-06 + 30 -0.2088902565E+03 -0.91804E-09 0.30868E-08 + 40 -0.2088902565E+03 -0.73283E-09 0.29854E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088902565E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243262780E+02 ( 0.46735E+00/electron) + hartree energy : 0.4595362378E+02 ( 0.95737E+00/electron) + exc-corr energy : -0.5256058941E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007798399E+03 ( -0.95609E+01/ion) + + kinetic (planewave) : 0.1481731459E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454850299E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4191566960E+01 ( -0.87324E-01/electron) + V_Coul (planewave) : 0.9190724755E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6797116882E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486053079E+00 + + orbital energies: + 0.6150428E+00 ( 16.736eV) + 0.6014978E+00 ( 16.368eV) + 0.5800165E+00 ( 15.783eV) + 0.5743878E+00 ( 15.630eV) + 0.5536336E+00 ( 15.065eV) + 0.5327435E+00 ( 14.497eV) + 0.5202428E+00 ( 14.157eV) + 0.5161150E+00 ( 14.044eV) + 0.4935913E+00 ( 13.431eV) + 0.4868781E+00 ( 13.249eV) + 0.4672385E+00 ( 12.714eV) + 0.4649538E+00 ( 12.652eV) + 0.4555332E+00 ( 12.396eV) + 0.4270488E+00 ( 11.621eV) + 0.4269205E+00 ( 11.617eV) + 0.4126307E+00 ( 11.228eV) + 0.4126125E+00 ( 11.228eV) + 0.3951911E+00 ( 10.754eV) + 0.3844540E+00 ( 10.462eV) + 0.3604863E+00 ( 9.809eV) + 0.3474608E+00 ( 9.455eV) + 0.3305450E+00 ( 8.995eV) + 0.3249586E+00 ( 8.843eV) + 0.3110586E+00 ( 8.464eV) + 0.3025783E+00 ( 8.234eV) + 0.2896829E+00 ( 7.883eV) + 0.2895546E+00 ( 7.879eV) + 0.2733612E+00 ( 7.439eV) + 0.2525234E+00 ( 6.872eV) + 0.2230292E+00 ( 6.069eV) + 0.1986483E+00 ( 5.406eV) + 0.1953056E+00 ( 5.315eV) + 0.1944850E+00 ( 5.292eV) + 0.1644202E+00 ( 4.474eV) + 0.1635030E+00 ( 4.449eV) + 0.1217559E+00 ( 3.313eV) + -0.6402333E-01 ( -1.742eV) + -0.8132780E-01 ( -2.213eV) + -0.1230871E+00 ( -3.349eV) + -0.1518679E+00 ( -4.133eV) + -0.1612277E+00 ( -4.387eV) + -0.1768027E+00 ( -4.811eV) + -0.1867509E+00 ( -5.082eV) + -0.2390781E+00 ( -6.506eV) + -0.2537714E+00 ( -6.906eV) + -0.2876232E+00 ( -7.827eV) + -0.3130414E+00 ( -8.518eV) + -0.4091740E+00 ( -11.134eV) + + Total PSPW energy : -0.2088902565E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306134E+01 + main loop : 0.119218E+02 + epilogue : 0.370760E-01 + total : 0.150202E+02 + cputime/step: 0.165581E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.894759E-01 0.124272E-02 + dot products : 0.237554E+01 0.329936E-01 + geodesic : 0.219459E+01 0.304804E-01 + ffm_dgemm : 0.383112E+00 0.532100E-02 + fmf_dgemm : 0.167127E+01 0.232121E-01 + m_diagonalize : 0.369992E-01 0.513878E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255012E+00 0.354183E-02 + local pseudopotentials : 0.560999E-03 0.779165E-05 + non-local pseudopotentials : 0.314433E+01 0.436712E-01 + hartree potentials : 0.116699E-01 0.162082E-03 + ion-ion interaction : 0.118618E+01 0.164747E-01 + structure factors : 0.966709E-01 0.134265E-02 + phase factors : 0.622272E-04 0.864267E-06 + masking and packing : 0.326733E+00 0.453796E-02 + queue fft : 0.334250E+01 0.464236E-01 + queue fft (serial) : 0.179799E+01 0.249721E-01 + queue fft (message passing): 0.125973E+01 0.174963E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.280 gamma= 91.761 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515585 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968840E+03 -0.21202E-05 0.20720E-03 + 20 -0.2088968875E+03 -0.24781E-07 0.10724E-06 + 30 -0.2088968875E+03 -0.32044E-09 0.11192E-08 + 40 -0.2088968875E+03 -0.31214E-09 0.13297E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088968875E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241977409E+02 ( 0.46708E+00/electron) + hartree energy : 0.4595544513E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5255928203E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007714407E+03 ( -0.95605E+01/ion) + + kinetic (planewave) : 0.1481814668E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1454993917E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4203685106E+01 ( -0.87577E-01/electron) + V_Coul (planewave) : 0.9191089027E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6796950619E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487005522E+00 + + orbital energies: + 0.6150641E+00 ( 16.737eV) + 0.6016670E+00 ( 16.372eV) + 0.5799643E+00 ( 15.782eV) + 0.5746417E+00 ( 15.637eV) + 0.5534659E+00 ( 15.061eV) + 0.5327033E+00 ( 14.496eV) + 0.5201395E+00 ( 14.154eV) + 0.5160001E+00 ( 14.041eV) + 0.4938709E+00 ( 13.439eV) + 0.4869447E+00 ( 13.251eV) + 0.4676641E+00 ( 12.726eV) + 0.4646818E+00 ( 12.645eV) + 0.4555087E+00 ( 12.395eV) + 0.4267210E+00 ( 11.612eV) + 0.4266795E+00 ( 11.611eV) + 0.4126733E+00 ( 11.230eV) + 0.4121141E+00 ( 11.214eV) + 0.3948088E+00 ( 10.743eV) + 0.3842581E+00 ( 10.456eV) + 0.3607196E+00 ( 9.816eV) + 0.3468938E+00 ( 9.440eV) + 0.3301493E+00 ( 8.984eV) + 0.3242831E+00 ( 8.824eV) + 0.3104025E+00 ( 8.447eV) + 0.3027776E+00 ( 8.239eV) + 0.2900490E+00 ( 7.893eV) + 0.2890539E+00 ( 7.866eV) + 0.2727921E+00 ( 7.423eV) + 0.2525109E+00 ( 6.871eV) + 0.2226080E+00 ( 6.058eV) + 0.1981631E+00 ( 5.392eV) + 0.1949107E+00 ( 5.304eV) + 0.1948728E+00 ( 5.303eV) + 0.1645919E+00 ( 4.479eV) + 0.1630709E+00 ( 4.437eV) + 0.1207440E+00 ( 3.286eV) + -0.6330873E-01 ( -1.723eV) + -0.8154772E-01 ( -2.219eV) + -0.1228412E+00 ( -3.343eV) + -0.1517680E+00 ( -4.130eV) + -0.1618104E+00 ( -4.403eV) + -0.1767283E+00 ( -4.809eV) + -0.1868454E+00 ( -5.084eV) + -0.2386450E+00 ( -6.494eV) + -0.2539853E+00 ( -6.911eV) + -0.2880151E+00 ( -7.837eV) + -0.3135571E+00 ( -8.532eV) + -0.4092245E+00 ( -11.136eV) + + Total PSPW energy : -0.2088968875E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306116E+01 + main loop : 0.118883E+02 + epilogue : 0.375850E-01 + total : 0.149871E+02 + cputime/step: 0.165116E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.896840E-01 0.124561E-02 + dot products : 0.239216E+01 0.332244E-01 + geodesic : 0.217363E+01 0.301893E-01 + ffm_dgemm : 0.384916E+00 0.534606E-02 + fmf_dgemm : 0.163530E+01 0.227124E-01 + m_diagonalize : 0.372288E-01 0.517067E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255142E+00 0.354364E-02 + local pseudopotentials : 0.580788E-03 0.806650E-05 + non-local pseudopotentials : 0.310235E+01 0.430882E-01 + hartree potentials : 0.116637E-01 0.161995E-03 + ion-ion interaction : 0.118820E+01 0.165028E-01 + structure factors : 0.982759E-01 0.136494E-02 + phase factors : 0.629425E-04 0.874201E-06 + masking and packing : 0.327016E+00 0.454189E-02 + queue fft : 0.337591E+01 0.468876E-01 + queue fft (serial) : 0.180422E+01 0.250586E-01 + queue fft (message passing): 0.128150E+01 0.177987E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.158 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.290 gamma= 91.729 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522274 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969317E+03 -0.18382E-05 0.20251E-03 + 20 -0.2088969348E+03 -0.21520E-07 0.90239E-07 + 30 -0.2088969348E+03 -0.74651E-09 0.84520E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969348E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2240789557E+02 ( 0.46683E+00/electron) + hartree energy : 0.4595126754E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5255655880E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007629694E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481710193E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454956053E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4204088124E+01 ( -0.87585E-01/electron) + V_Coul (planewave) : 0.9190253508E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6796596537E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487700518E+00 + + orbital energies: + 0.6151802E+00 ( 16.740eV) + 0.6019585E+00 ( 16.380eV) + 0.5800172E+00 ( 15.783eV) + 0.5748583E+00 ( 15.643eV) + 0.5532032E+00 ( 15.054eV) + 0.5325533E+00 ( 14.492eV) + 0.5200565E+00 ( 14.152eV) + 0.5157569E+00 ( 14.035eV) + 0.4940692E+00 ( 13.444eV) + 0.4869511E+00 ( 13.251eV) + 0.4681815E+00 ( 12.740eV) + 0.4644680E+00 ( 12.639eV) + 0.4554592E+00 ( 12.394eV) + 0.4264443E+00 ( 11.604eV) + 0.4263819E+00 ( 11.603eV) + 0.4126907E+00 ( 11.230eV) + 0.4117068E+00 ( 11.203eV) + 0.3945160E+00 ( 10.735eV) + 0.3840979E+00 ( 10.452eV) + 0.3609099E+00 ( 9.821eV) + 0.3465499E+00 ( 9.430eV) + 0.3298297E+00 ( 8.975eV) + 0.3236172E+00 ( 8.806eV) + 0.3099489E+00 ( 8.434eV) + 0.3030909E+00 ( 8.248eV) + 0.2904983E+00 ( 7.905eV) + 0.2885350E+00 ( 7.851eV) + 0.2724323E+00 ( 7.413eV) + 0.2524682E+00 ( 6.870eV) + 0.2222065E+00 ( 6.047eV) + 0.1977922E+00 ( 5.382eV) + 0.1952298E+00 ( 5.313eV) + 0.1943721E+00 ( 5.289eV) + 0.1647487E+00 ( 4.483eV) + 0.1627634E+00 ( 4.429eV) + 0.1197782E+00 ( 3.259eV) + -0.6266614E-01 ( -1.705eV) + -0.8180466E-01 ( -2.226eV) + -0.1226785E+00 ( -3.338eV) + -0.1517640E+00 ( -4.130eV) + -0.1624474E+00 ( -4.420eV) + -0.1767182E+00 ( -4.809eV) + -0.1869542E+00 ( -5.087eV) + -0.2383129E+00 ( -6.485eV) + -0.2542158E+00 ( -6.918eV) + -0.2883697E+00 ( -7.847eV) + -0.3141272E+00 ( -8.548eV) + -0.4093151E+00 ( -11.138eV) + + Total PSPW energy : -0.2088969348E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306097E+01 + main loop : 0.101403E+02 + epilogue : 0.375631E-01 + total : 0.132388E+02 + cputime/step: 0.163553E+00 ( 62 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.770421E-01 0.124261E-02 + dot products : 0.204709E+01 0.330176E-01 + geodesic : 0.193048E+01 0.311367E-01 + ffm_dgemm : 0.344807E+00 0.556141E-02 + fmf_dgemm : 0.148925E+01 0.240201E-01 + m_diagonalize : 0.333822E-01 0.538422E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.219140E+00 0.353452E-02 + local pseudopotentials : 0.622034E-03 0.100328E-04 + non-local pseudopotentials : 0.267920E+01 0.432129E-01 + hartree potentials : 0.100124E-01 0.161490E-03 + ion-ion interaction : 0.887857E+00 0.143203E-01 + structure factors : 0.776238E-01 0.125200E-02 + phase factors : 0.739098E-04 0.119209E-05 + masking and packing : 0.280859E+00 0.452999E-02 + queue fft : 0.287897E+01 0.464350E-01 + queue fft (serial) : 0.155138E+01 0.250223E-01 + queue fft (message passing): 0.108096E+01 0.174348E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.579 -0.147 0.826 > + a2=< -0.074 10.969 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.632 b= 10.969 c= 10.052 + alpha= 89.790 beta= 90.320 gamma= 91.630 + omega= 730.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62542519 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944971E+03 -0.15931E-04 0.18095E-02 + 20 -0.2088945240E+03 -0.19306E-06 0.81239E-06 + 30 -0.2088945243E+03 -0.30757E-08 0.84001E-08 + 40 -0.2088945243E+03 -0.85539E-09 0.47238E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945243E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2237332508E+02 ( 0.46611E+00/electron) + hartree energy : 0.4593713681E+02 ( 0.95702E+00/electron) + exc-corr energy : -0.5254767755E+02 ( -0.10947E+01/electron) + ion-ion energy : -0.2007374228E+03 ( -0.95589E+01/ion) + + kinetic (planewave) : 0.1481315766E+03 ( 0.30861E+01/electron) + V_local (planewave) : -0.1454782828E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4199854556E+01 ( -0.87497E-01/electron) + V_Coul (planewave) : 0.9187427362E+02 ( 0.19140E+01/electron) + V_xc. (planewave) : -0.6795438779E+02 ( -0.14157E+01/electron) + Virial Coefficient : -0.8489631610E+00 + + orbital energies: + 0.6157340E+00 ( 16.755eV) + 0.6029128E+00 ( 16.406eV) + 0.5800644E+00 ( 15.784eV) + 0.5754049E+00 ( 15.658eV) + 0.5526258E+00 ( 15.038eV) + 0.5320524E+00 ( 14.478eV) + 0.5198386E+00 ( 14.146eV) + 0.5151049E+00 ( 14.017eV) + 0.4947607E+00 ( 13.463eV) + 0.4870211E+00 ( 13.253eV) + 0.4693181E+00 ( 12.771eV) + 0.4640241E+00 ( 12.627eV) + 0.4554058E+00 ( 12.392eV) + 0.4257982E+00 ( 11.587eV) + 0.4252912E+00 ( 11.573eV) + 0.4126445E+00 ( 11.229eV) + 0.4102859E+00 ( 11.165eV) + 0.3936311E+00 ( 10.711eV) + 0.3835886E+00 ( 10.438eV) + 0.3614147E+00 ( 9.835eV) + 0.3456084E+00 ( 9.405eV) + 0.3293971E+00 ( 8.963eV) + 0.3213457E+00 ( 8.744eV) + 0.3084966E+00 ( 8.395eV) + 0.3038913E+00 ( 8.269eV) + 0.2919135E+00 ( 7.943eV) + 0.2869433E+00 ( 7.808eV) + 0.2714756E+00 ( 7.387eV) + 0.2523552E+00 ( 6.867eV) + 0.2210693E+00 ( 6.016eV) + 0.1978918E+00 ( 5.385eV) + 0.1948034E+00 ( 5.301eV) + 0.1929801E+00 ( 5.251eV) + 0.1650757E+00 ( 4.492eV) + 0.1620342E+00 ( 4.409eV) + 0.1172856E+00 ( 3.192eV) + -0.6087050E-01 ( -1.656eV) + -0.8266060E-01 ( -2.249eV) + -0.1223466E+00 ( -3.329eV) + -0.1517031E+00 ( -4.128eV) + -0.1643239E+00 ( -4.472eV) + -0.1766167E+00 ( -4.806eV) + -0.1871272E+00 ( -5.092eV) + -0.2374894E+00 ( -6.462eV) + -0.2549608E+00 ( -6.938eV) + -0.2894373E+00 ( -7.876eV) + -0.3157465E+00 ( -8.592eV) + -0.4095435E+00 ( -11.144eV) + + Total PSPW energy : -0.2088945243E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305127E+01 + main loop : 0.123593E+02 + epilogue : 0.374470E-01 + total : 0.154480E+02 + cputime/step: 0.162622E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.932398E-01 0.122684E-02 + dot products : 0.260305E+01 0.342506E-01 + geodesic : 0.225581E+01 0.296817E-01 + ffm_dgemm : 0.408630E+00 0.537671E-02 + fmf_dgemm : 0.166094E+01 0.218545E-01 + m_diagonalize : 0.390918E-01 0.514366E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268087E+00 0.352746E-02 + local pseudopotentials : 0.593901E-03 0.781448E-05 + non-local pseudopotentials : 0.327901E+01 0.431449E-01 + hartree potentials : 0.120814E-01 0.158966E-03 + ion-ion interaction : 0.118043E+01 0.155320E-01 + structure factors : 0.100904E+00 0.132768E-02 + phase factors : 0.598431E-04 0.787409E-06 + masking and packing : 0.351422E+00 0.462397E-02 + queue fft : 0.350213E+01 0.460807E-01 + queue fft (serial) : 0.187914E+01 0.247256E-01 + queue fft (message passing): 0.131981E+01 0.173659E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:06 2011 <<< +warning: line search wanted E= -208.894861 found E= -208.876882 Flipped sign to alpha=-0.05 + + -------- + Step 105 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06438605 5.29404553 3.28368409 + 2 Si 14.0000 4.12810202 5.51186838 7.54687786 + 3 Si 14.0000 1.07252095 9.77727134 4.39128549 + 4 Si 14.0000 4.11996713 1.02864258 6.43927645 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83279063 7.69613038 8.98271541 + 7 Mg 12.0000 4.35969745 3.10978353 1.84784654 + 8 O 8.0000 0.96744176 8.22426262 1.87013056 + 9 O 8.0000 4.22504632 2.58165129 8.96043139 + 10 O 8.0000 3.58321791 6.72346802 4.33510194 + 11 O 8.0000 1.60927017 4.08244589 6.49546001 + 12 O 8.0000 1.60565713 4.45573631 0.42413675 + 13 O 8.0000 3.58683095 6.35017760 10.40642519 + 14 O 8.0000 1.71523774 1.37678603 2.72183140 + 15 O 8.0000 3.47725034 9.42912788 8.10873055 + 16 O 8.0000 4.52914490 10.40068417 3.92354023 + 17 O 8.0000 0.66334318 0.40522975 6.90702172 + 18 O 8.0000 -0.04357330 7.33176582 5.87342787 + 19 O 8.0000 5.23606138 3.47414810 4.95713408 + 20 H 1.0000 4.62757153 7.46448181 2.97433224 + 21 H 1.0000 0.56491655 3.34143210 7.85622971 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.575 -0.158 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.290 gamma= 91.729 + omega= 730.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992076125811 47.99999999999999 7.9238741889753328E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.158 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.290 gamma= 91.729 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522274 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969102E+03 -0.14356E-04 0.18068E-02 + 20 -0.2088969345E+03 -0.17431E-06 0.73121E-06 + 30 -0.2088969348E+03 -0.26637E-08 0.74676E-08 + 40 -0.2088969348E+03 -0.82696E-09 0.42043E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969348E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2240787691E+02 ( 0.46683E+00/electron) + hartree energy : 0.4595124778E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5255655516E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007629694E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481709991E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454955840E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4204073184E+01 ( -0.87585E-01/electron) + V_Coul (planewave) : 0.9190249556E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6796596063E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487701571E+00 + + orbital energies: + 0.6151797E+00 ( 16.740eV) + 0.6019578E+00 ( 16.380eV) + 0.5800166E+00 ( 15.783eV) + 0.5748577E+00 ( 15.643eV) + 0.5532031E+00 ( 15.054eV) + 0.5325532E+00 ( 14.492eV) + 0.5200560E+00 ( 14.152eV) + 0.5157567E+00 ( 14.035eV) + 0.4940690E+00 ( 13.444eV) + 0.4869507E+00 ( 13.251eV) + 0.4681809E+00 ( 12.740eV) + 0.4644678E+00 ( 12.639eV) + 0.4554591E+00 ( 12.394eV) + 0.4264441E+00 ( 11.604eV) + 0.4263819E+00 ( 11.603eV) + 0.4126905E+00 ( 11.230eV) + 0.4117069E+00 ( 11.203eV) + 0.3945160E+00 ( 10.735eV) + 0.3840978E+00 ( 10.452eV) + 0.3609095E+00 ( 9.821eV) + 0.3465498E+00 ( 9.430eV) + 0.3298296E+00 ( 8.975eV) + 0.3236172E+00 ( 8.806eV) + 0.3099491E+00 ( 8.434eV) + 0.3030905E+00 ( 8.248eV) + 0.2904981E+00 ( 7.905eV) + 0.2885349E+00 ( 7.851eV) + 0.2724323E+00 ( 7.413eV) + 0.2524678E+00 ( 6.870eV) + 0.2222066E+00 ( 6.047eV) + 0.1977920E+00 ( 5.382eV) + 0.1952297E+00 ( 5.313eV) + 0.1943722E+00 ( 5.289eV) + 0.1647486E+00 ( 4.483eV) + 0.1627634E+00 ( 4.429eV) + 0.1197782E+00 ( 3.259eV) + -0.6266712E-01 ( -1.705eV) + -0.8180513E-01 ( -2.226eV) + -0.1226790E+00 ( -3.338eV) + -0.1517641E+00 ( -4.130eV) + -0.1624470E+00 ( -4.420eV) + -0.1767187E+00 ( -4.809eV) + -0.1869543E+00 ( -5.087eV) + -0.2383133E+00 ( -6.485eV) + -0.2542163E+00 ( -6.918eV) + -0.2883696E+00 ( -7.847eV) + -0.3141270E+00 ( -8.548eV) + -0.4093152E+00 ( -11.138eV) + + Total PSPW energy : -0.2088969348E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00115 -0.01002 0.00703 ) + 2 Si ( 0.00115 0.01002 -0.00703 ) + 3 Si ( 0.00948 -0.00851 -0.00455 ) + 4 Si ( -0.00948 0.00851 0.00455 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01199 -0.00930 -0.00201 ) + 7 Mg ( 0.01199 0.00930 0.00201 ) + 8 O ( 0.01083 -0.00356 0.00081 ) + 9 O ( -0.01083 0.00356 -0.00081 ) + 10 O ( 0.01400 0.00159 0.01083 ) + 11 O ( -0.01400 -0.00159 -0.01083 ) + 12 O ( -0.00019 -0.00919 0.00396 ) + 13 O ( 0.00019 0.00919 -0.00396 ) + 14 O ( -0.00761 0.00124 0.00873 ) + 15 O ( 0.00761 -0.00124 -0.00873 ) + 16 O ( -0.01241 -0.00013 0.02195 ) + 17 O ( 0.01241 0.00013 -0.02195 ) + 18 O ( 0.01900 -0.02462 -0.03067 ) + 19 O ( -0.01900 0.02462 0.03067 ) + 20 H ( -0.00433 -0.00665 -0.01495 ) + 21 H ( 0.00433 0.00665 0.01495 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.903416E-01 + |F|/nion = 0.430198E-02 + max|Fatom|= 0.436784E-01 ( 2.246eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04857 0.04893 -0.02634 ) + ( 0.07500 0.02104 -0.02872 ) + ( -0.01500 -0.02055 0.09441 ) + =================================================== + |S| = 0.14798E+00 + pressure = 0.547E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04451 + dE/db = 0.02063 + dE/dc = 0.09705 + dE/dalpha = 0.29171 + dE/dbeta = 0.14099 + dE/dgamma = -0.50421 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306021E+01 + main loop : 0.168450E+02 + epilogue : 0.372920E-01 + total : 0.199425E+02 + cputime/step: 0.215961E+00 ( 78 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.122150E+00 0.156603E-02 + dot products : 0.260699E+01 0.334229E-01 + geodesic : 0.217195E+01 0.278455E-01 + ffm_dgemm : 0.406287E+00 0.520881E-02 + fmf_dgemm : 0.174997E+01 0.224356E-01 + m_diagonalize : 0.387104E-01 0.496287E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.276072E+00 0.353938E-02 + local pseudopotentials : 0.440383E-02 0.564594E-04 + non-local pseudopotentials : 0.354786E+01 0.454854E-01 + hartree potentials : 0.118020E-01 0.151307E-03 + ion-ion interaction : 0.213515E+01 0.273737E-01 + structure factors : 0.113494E+00 0.145505E-02 + phase factors : 0.739098E-04 0.947561E-06 + masking and packing : 0.370210E+00 0.474628E-02 + queue fft : 0.358307E+01 0.459368E-01 + queue fft (serial) : 0.195236E+01 0.250303E-01 + queue fft (message passing): 0.133162E+01 0.170721E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:26 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 105 -208.89693482 -3.8D-03 0.33041 0.10405 0.00105 0.00542 8710.9 + ok + + Forcing step in negative mode 1 eval=-2.3D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.34 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958907342884 48.00000000000000 4.1092657115626707E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.561 -0.200 0.835 > + a2=< -0.078 10.961 0.039 > + a3=< -1.303 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.617 b= 10.962 c= 10.047 + alpha= 89.741 beta= 90.193 gamma= 92.113 + omega= 728.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62456944 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088791261E+03 -0.29953E-03 0.41754E-01 + 20 -0.2088796413E+03 -0.38707E-05 0.15120E-04 + 30 -0.2088796484E+03 -0.55464E-07 0.16529E-06 + 40 -0.2088796485E+03 -0.12458E-08 0.19570E-08 + 50 -0.2088796485E+03 -0.76538E-09 0.37880E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088796485E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2253981064E+02 ( 0.46958E+00/electron) + hartree energy : 0.4601720290E+02 ( 0.95869E+00/electron) + exc-corr energy : -0.5258148900E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2008190163E+03 ( -0.95628E+01/ion) + + kinetic (planewave) : 0.1482473951E+03 ( 0.30885E+01/electron) + V_local (planewave) : -0.1455655568E+03 ( -0.30326E+01/electron) + V_nl (planewave) : -0.4178184498E+01 ( -0.87046E-01/electron) + V_Coul (planewave) : 0.9203440579E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6799824901E+02 ( -0.14166E+01/electron) + Virial Coefficient : -0.8479581336E+00 + + orbital energies: + 0.6152129E+00 ( 16.741eV) + 0.5932949E+00 ( 16.145eV) + 0.5782416E+00 ( 15.735eV) + 0.5708002E+00 ( 15.532eV) + 0.5564726E+00 ( 15.143eV) + 0.5347039E+00 ( 14.550eV) + 0.5217818E+00 ( 14.199eV) + 0.5186875E+00 ( 14.114eV) + 0.4933834E+00 ( 13.426eV) + 0.4872470E+00 ( 13.259eV) + 0.4699947E+00 ( 12.789eV) + 0.4580241E+00 ( 12.464eV) + 0.4553385E+00 ( 12.390eV) + 0.4321748E+00 ( 11.760eV) + 0.4307941E+00 ( 11.723eV) + 0.4134910E+00 ( 11.252eV) + 0.4117736E+00 ( 11.205eV) + 0.3980336E+00 ( 10.831eV) + 0.3841993E+00 ( 10.455eV) + 0.3563540E+00 ( 9.697eV) + 0.3556537E+00 ( 9.678eV) + 0.3374938E+00 ( 9.184eV) + 0.3271550E+00 ( 8.902eV) + 0.3144798E+00 ( 8.557eV) + 0.2971578E+00 ( 8.086eV) + 0.2962711E+00 ( 8.062eV) + 0.2841639E+00 ( 7.733eV) + 0.2790053E+00 ( 7.592eV) + 0.2531413E+00 ( 6.888eV) + 0.2271730E+00 ( 6.182eV) + 0.2041982E+00 ( 5.557eV) + 0.2005194E+00 ( 5.456eV) + 0.1886926E+00 ( 5.135eV) + 0.1709942E+00 ( 4.653eV) + 0.1592244E+00 ( 4.333eV) + 0.1335266E+00 ( 3.633eV) + -0.7284453E-01 ( -1.982eV) + -0.7951896E-01 ( -2.164eV) + -0.1282774E+00 ( -3.491eV) + -0.1516609E+00 ( -4.127eV) + -0.1541229E+00 ( -4.194eV) + -0.1758379E+00 ( -4.785eV) + -0.1837498E+00 ( -5.000eV) + -0.2466500E+00 ( -6.712eV) + -0.2509202E+00 ( -6.828eV) + -0.2830720E+00 ( -7.703eV) + -0.3050087E+00 ( -8.300eV) + -0.4072849E+00 ( -11.083eV) + + Total PSPW energy : -0.2088796485E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307219E+01 + main loop : 0.150506E+02 + epilogue : 0.369270E-01 + total : 0.181597E+02 + cputime/step: 0.158428E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116541E+00 0.122675E-02 + dot products : 0.306058E+01 0.322166E-01 + geodesic : 0.276819E+01 0.291389E-01 + ffm_dgemm : 0.496012E+00 0.522118E-02 + fmf_dgemm : 0.203659E+01 0.214378E-01 + m_diagonalize : 0.483313E-01 0.508750E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336999E+00 0.354735E-02 + local pseudopotentials : 0.591040E-03 0.622147E-05 + non-local pseudopotentials : 0.387903E+01 0.408319E-01 + hartree potentials : 0.146120E-01 0.153810E-03 + ion-ion interaction : 0.148214E+01 0.156015E-01 + structure factors : 0.122077E+00 0.128503E-02 + phase factors : 0.610352E-04 0.642475E-06 + masking and packing : 0.421785E+00 0.443984E-02 + queue fft : 0.432960E+01 0.455748E-01 + queue fft (serial) : 0.235841E+01 0.248254E-01 + queue fft (message passing): 0.160318E+01 0.168755E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:44 2011 <<< + Line search: + step= 0.34 grad=-7.3D-02 hess= 3.7D-01 energy= -208.879649 mode=bracket + new step= 0.10 predicted energy= -208.900534 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.170 0.830 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.768 beta= 90.262 gamma= 91.841 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62502679 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088773405E+03 -0.15684E-03 0.21017E-01 + 20 -0.2088776092E+03 -0.20025E-05 0.73110E-05 + 30 -0.2088776129E+03 -0.29997E-07 0.90473E-07 + 40 -0.2088776130E+03 -0.70074E-09 0.10913E-08 + 50 -0.2088776130E+03 -0.48522E-09 0.22983E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088776130E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2244738376E+02 ( 0.46765E+00/electron) + hartree energy : 0.4594938104E+02 ( 0.95728E+00/electron) + exc-corr energy : -0.5256042696E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007860603E+03 ( -0.95612E+01/ion) + + kinetic (planewave) : 0.1481506351E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1454570292E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4174112671E+01 ( -0.86961E-01/electron) + V_Coul (planewave) : 0.9189876209E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6797087155E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8484827032E+00 + + orbital energies: + 0.6145318E+00 ( 16.722eV) + 0.6005869E+00 ( 16.343eV) + 0.5798959E+00 ( 15.780eV) + 0.5738706E+00 ( 15.616eV) + 0.5539802E+00 ( 15.075eV) + 0.5335036E+00 ( 14.517eV) + 0.5203969E+00 ( 14.161eV) + 0.5166531E+00 ( 14.059eV) + 0.4931256E+00 ( 13.419eV) + 0.4866570E+00 ( 13.243eV) + 0.4656776E+00 ( 12.672eV) + 0.4656133E+00 ( 12.670eV) + 0.4554645E+00 ( 12.394eV) + 0.4277993E+00 ( 11.641eV) + 0.4271812E+00 ( 11.624eV) + 0.4131104E+00 ( 11.241eV) + 0.4124057E+00 ( 11.222eV) + 0.3956370E+00 ( 10.766eV) + 0.3844621E+00 ( 10.462eV) + 0.3596773E+00 ( 9.787eV) + 0.3483601E+00 ( 9.479eV) + 0.3318323E+00 ( 9.030eV) + 0.3259250E+00 ( 8.869eV) + 0.3118721E+00 ( 8.487eV) + 0.3016500E+00 ( 8.208eV) + 0.2909943E+00 ( 7.918eV) + 0.2886490E+00 ( 7.855eV) + 0.2742986E+00 ( 7.464eV) + 0.2524899E+00 ( 6.871eV) + 0.2237427E+00 ( 6.088eV) + 0.1997098E+00 ( 5.434eV) + 0.1963630E+00 ( 5.343eV) + 0.1932971E+00 ( 5.260eV) + 0.1645714E+00 ( 4.478eV) + 0.1637461E+00 ( 4.456eV) + 0.1238707E+00 ( 3.371eV) + -0.6580857E-01 ( -1.791eV) + -0.8103104E-01 ( -2.205eV) + -0.1239075E+00 ( -3.372eV) + -0.1522137E+00 ( -4.142eV) + -0.1601430E+00 ( -4.358eV) + -0.1769010E+00 ( -4.814eV) + -0.1866058E+00 ( -5.078eV) + -0.2402310E+00 ( -6.537eV) + -0.2533123E+00 ( -6.893eV) + -0.2869071E+00 ( -7.807eV) + -0.3118390E+00 ( -8.486eV) + -0.4090100E+00 ( -11.130eV) + + Total PSPW energy : -0.2088776130E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306153E+01 + main loop : 0.153172E+02 + epilogue : 0.374069E-01 + total : 0.184161E+02 + cputime/step: 0.159554E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116972E+00 0.121846E-02 + dot products : 0.316261E+01 0.329439E-01 + geodesic : 0.270114E+01 0.281368E-01 + ffm_dgemm : 0.506401E+00 0.527501E-02 + fmf_dgemm : 0.205449E+01 0.214010E-01 + m_diagonalize : 0.489161E-01 0.509543E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.339361E+00 0.353501E-02 + local pseudopotentials : 0.587940E-03 0.612438E-05 + non-local pseudopotentials : 0.408542E+01 0.425565E-01 + hartree potentials : 0.151029E-01 0.157321E-03 + ion-ion interaction : 0.147895E+01 0.154057E-01 + structure factors : 0.125368E+00 0.130591E-02 + phase factors : 0.600815E-04 0.625849E-06 + masking and packing : 0.431844E+00 0.449838E-02 + queue fft : 0.438762E+01 0.457044E-01 + queue fft (serial) : 0.237208E+01 0.247092E-01 + queue fft (message passing): 0.163828E+01 0.170654E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.757 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517342 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968544E+03 -0.19161E-04 0.20953E-02 + 20 -0.2088968872E+03 -0.24130E-06 0.10297E-05 + 30 -0.2088968877E+03 -0.38087E-08 0.11250E-07 + 40 -0.2088968877E+03 -0.82598E-09 0.70585E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088968877E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241653301E+02 ( 0.46701E+00/electron) + hartree energy : 0.4595445408E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5255853652E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007689576E+03 ( -0.95604E+01/ion) + + kinetic (planewave) : 0.1481777822E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1454986951E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4202934710E+01 ( -0.87561E-01/electron) + V_Coul (planewave) : 0.9190890815E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6796852751E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487186630E+00 + + orbital energies: + 0.6149924E+00 ( 16.735eV) + 0.6015788E+00 ( 16.370eV) + 0.5799327E+00 ( 15.781eV) + 0.5745717E+00 ( 15.635eV) + 0.5534253E+00 ( 15.060eV) + 0.5326748E+00 ( 14.495eV) + 0.5201075E+00 ( 14.153eV) + 0.5159564E+00 ( 14.040eV) + 0.4937949E+00 ( 13.437eV) + 0.4868780E+00 ( 13.249eV) + 0.4675715E+00 ( 12.723eV) + 0.4646449E+00 ( 12.644eV) + 0.4554825E+00 ( 12.394eV) + 0.4267037E+00 ( 11.611eV) + 0.4266434E+00 ( 11.610eV) + 0.4126290E+00 ( 11.228eV) + 0.4120614E+00 ( 11.213eV) + 0.3947732E+00 ( 10.742eV) + 0.3842070E+00 ( 10.455eV) + 0.3606587E+00 ( 9.814eV) + 0.3468833E+00 ( 9.439eV) + 0.3301292E+00 ( 8.983eV) + 0.3242845E+00 ( 8.824eV) + 0.3103531E+00 ( 8.445eV) + 0.3027309E+00 ( 8.238eV) + 0.2899801E+00 ( 7.891eV) + 0.2890719E+00 ( 7.866eV) + 0.2727978E+00 ( 7.423eV) + 0.2524952E+00 ( 6.871eV) + 0.2225989E+00 ( 6.057eV) + 0.1981711E+00 ( 5.393eV) + 0.1949003E+00 ( 5.304eV) + 0.1948395E+00 ( 5.302eV) + 0.1645440E+00 ( 4.478eV) + 0.1630703E+00 ( 4.437eV) + 0.1207803E+00 ( 3.287eV) + -0.6341160E-01 ( -1.726eV) + -0.8157888E-01 ( -2.220eV) + -0.1229167E+00 ( -3.345eV) + -0.1518329E+00 ( -4.132eV) + -0.1618263E+00 ( -4.404eV) + -0.1767543E+00 ( -4.810eV) + -0.1868847E+00 ( -5.085eV) + -0.2386988E+00 ( -6.495eV) + -0.2539695E+00 ( -6.911eV) + -0.2880076E+00 ( -7.837eV) + -0.3135420E+00 ( -8.532eV) + -0.4092283E+00 ( -11.136eV) + + Total PSPW energy : -0.2088968877E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304701E+01 + main loop : 0.119928E+02 + epilogue : 0.379779E-01 + total : 0.150778E+02 + cputime/step: 0.157800E+00 ( 76 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.942638E-01 0.124031E-02 + dot products : 0.236391E+01 0.311041E-01 + geodesic : 0.223574E+01 0.294176E-01 + ffm_dgemm : 0.412945E+00 0.543348E-02 + fmf_dgemm : 0.170985E+01 0.224981E-01 + m_diagonalize : 0.397515E-01 0.523046E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268211E+00 0.352909E-02 + local pseudopotentials : 0.605822E-03 0.797134E-05 + non-local pseudopotentials : 0.307791E+01 0.404988E-01 + hartree potentials : 0.120828E-01 0.158984E-03 + ion-ion interaction : 0.118346E+01 0.155718E-01 + structure factors : 0.966597E-01 0.127184E-02 + phase factors : 0.700951E-04 0.922303E-06 + masking and packing : 0.338213E+00 0.445018E-02 + queue fft : 0.344892E+01 0.453805E-01 + queue fft (serial) : 0.188914E+01 0.248570E-01 + queue fft (message passing): 0.127221E+01 0.167396E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.576 -0.155 0.828 > + a2=< -0.075 10.967 0.036 > + a3=< -1.307 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.968 c= 10.051 + alpha= 89.781 beta= 90.297 gamma= 91.700 + omega= 730.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62527228 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967734E+03 -0.79938E-05 0.92757E-03 + 20 -0.2088967868E+03 -0.93516E-07 0.38106E-06 + 30 -0.2088967870E+03 -0.14856E-08 0.42289E-08 + 40 -0.2088967870E+03 -0.69717E-09 0.13712E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967870E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2239933616E+02 ( 0.46665E+00/electron) + hartree energy : 0.4594800776E+02 ( 0.95725E+00/electron) + exc-corr energy : -0.5255449026E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007569043E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481637378E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454921608E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4204977145E+01 ( -0.87604E-01/electron) + V_Coul (planewave) : 0.9189601553E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6796327923E+02 ( -0.14159E+01/electron) + Virial Coefficient : -0.8488203896E+00 + + orbital energies: + 0.6154231E+00 ( 16.747eV) + 0.6023987E+00 ( 16.392eV) + 0.5800918E+00 ( 15.785eV) + 0.5751224E+00 ( 15.650eV) + 0.5530026E+00 ( 15.048eV) + 0.5324184E+00 ( 14.488eV) + 0.5200079E+00 ( 14.150eV) + 0.5155838E+00 ( 14.030eV) + 0.4943565E+00 ( 13.452eV) + 0.4870324E+00 ( 13.253eV) + 0.4686677E+00 ( 12.753eV) + 0.4643404E+00 ( 12.635eV) + 0.4554582E+00 ( 12.394eV) + 0.4262462E+00 ( 11.599eV) + 0.4260231E+00 ( 11.593eV) + 0.4126689E+00 ( 11.229eV) + 0.4112072E+00 ( 11.190eV) + 0.3942606E+00 ( 10.728eV) + 0.3839972E+00 ( 10.449eV) + 0.3611041E+00 ( 9.826eV) + 0.3462399E+00 ( 9.422eV) + 0.3296775E+00 ( 8.971eV) + 0.3228736E+00 ( 8.786eV) + 0.3095663E+00 ( 8.424eV) + 0.3034335E+00 ( 8.257eV) + 0.2910403E+00 ( 7.920eV) + 0.2879727E+00 ( 7.836eV) + 0.2720725E+00 ( 7.404eV) + 0.2524451E+00 ( 6.869eV) + 0.2218377E+00 ( 6.037eV) + 0.1976137E+00 ( 5.377eV) + 0.1953998E+00 ( 5.317eV) + 0.1938900E+00 ( 5.276eV) + 0.1649024E+00 ( 4.487eV) + 0.1624979E+00 ( 4.422eV) + 0.1188949E+00 ( 3.235eV) + -0.6194565E-01 ( -1.686eV) + -0.8204650E-01 ( -2.233eV) + -0.1224710E+00 ( -3.333eV) + -0.1516783E+00 ( -4.127eV) + -0.1630554E+00 ( -4.437eV) + -0.1766708E+00 ( -4.807eV) + -0.1869922E+00 ( -5.088eV) + -0.2379556E+00 ( -6.475eV) + -0.2544725E+00 ( -6.925eV) + -0.2887320E+00 ( -7.857eV) + -0.3146894E+00 ( -8.563eV) + -0.4093915E+00 ( -11.140eV) + + Total PSPW energy : -0.2088967870E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306126E+01 + main loop : 0.119356E+02 + epilogue : 0.370860E-01 + total : 0.150340E+02 + cputime/step: 0.161292E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.912585E-01 0.123322E-02 + dot products : 0.241986E+01 0.327009E-01 + geodesic : 0.218504E+01 0.295276E-01 + ffm_dgemm : 0.394645E+00 0.533305E-02 + fmf_dgemm : 0.164937E+01 0.222888E-01 + m_diagonalize : 0.383604E-01 0.518383E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262350E+00 0.354527E-02 + local pseudopotentials : 0.597000E-03 0.806757E-05 + non-local pseudopotentials : 0.314004E+01 0.424329E-01 + hartree potentials : 0.114021E-01 0.154083E-03 + ion-ion interaction : 0.118600E+01 0.160271E-01 + structure factors : 0.970817E-01 0.131191E-02 + phase factors : 0.691414E-04 0.934343E-06 + masking and packing : 0.330815E+00 0.447048E-02 + queue fft : 0.340328E+01 0.459902E-01 + queue fft (serial) : 0.184691E+01 0.249583E-01 + queue fft (message passing): 0.126963E+01 0.171572E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991999715755 48.00000000000000 8.0002842445026090E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.757 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517342 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969033E+03 -0.68798E-05 0.87977E-03 + 20 -0.2088969149E+03 -0.81031E-07 0.32874E-06 + 30 -0.2088969150E+03 -0.12125E-08 0.36040E-08 + 40 -0.2088969150E+03 -0.93183E-09 0.39430E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969150E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241652017E+02 ( 0.46701E+00/electron) + hartree energy : 0.4595790639E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5255862013E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007655658E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481782850E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455057025E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4203218082E+01 ( -0.87567E-01/electron) + V_Coul (planewave) : 0.9191581279E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796865711E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487192630E+00 + + orbital energies: + 0.6150038E+00 ( 16.735eV) + 0.6015810E+00 ( 16.370eV) + 0.5799138E+00 ( 15.780eV) + 0.5745507E+00 ( 15.634eV) + 0.5534285E+00 ( 15.060eV) + 0.5326831E+00 ( 14.495eV) + 0.5201409E+00 ( 14.154eV) + 0.5159982E+00 ( 14.041eV) + 0.4938056E+00 ( 13.437eV) + 0.4868856E+00 ( 13.249eV) + 0.4675718E+00 ( 12.723eV) + 0.4646494E+00 ( 12.644eV) + 0.4554645E+00 ( 12.394eV) + 0.4266989E+00 ( 11.611eV) + 0.4266176E+00 ( 11.609eV) + 0.4126431E+00 ( 11.229eV) + 0.4120746E+00 ( 11.213eV) + 0.3947710E+00 ( 10.742eV) + 0.3842011E+00 ( 10.455eV) + 0.3606643E+00 ( 9.814eV) + 0.3468807E+00 ( 9.439eV) + 0.3301260E+00 ( 8.983eV) + 0.3242902E+00 ( 8.824eV) + 0.3103472E+00 ( 8.445eV) + 0.3027205E+00 ( 8.238eV) + 0.2899719E+00 ( 7.891eV) + 0.2890734E+00 ( 7.866eV) + 0.2727860E+00 ( 7.423eV) + 0.2524935E+00 ( 6.871eV) + 0.2225778E+00 ( 6.057eV) + 0.1981857E+00 ( 5.393eV) + 0.1948774E+00 ( 5.303eV) + 0.1948385E+00 ( 5.302eV) + 0.1645419E+00 ( 4.477eV) + 0.1630790E+00 ( 4.438eV) + 0.1207882E+00 ( 3.287eV) + -0.6343145E-01 ( -1.726eV) + -0.8154814E-01 ( -2.219eV) + -0.1229053E+00 ( -3.344eV) + -0.1518377E+00 ( -4.132eV) + -0.1618375E+00 ( -4.404eV) + -0.1767485E+00 ( -4.810eV) + -0.1868819E+00 ( -5.085eV) + -0.2387092E+00 ( -6.496eV) + -0.2539864E+00 ( -6.911eV) + -0.2880205E+00 ( -7.837eV) + -0.3135328E+00 ( -8.532eV) + -0.4092260E+00 ( -11.136eV) + + Total PSPW energy : -0.2088969150E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306094E+01 + main loop : 0.113984E+02 + epilogue : 0.374019E-01 + total : 0.144967E+02 + cputime/step: 0.158311E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.893681E-01 0.124122E-02 + dot products : 0.226266E+01 0.314259E-01 + geodesic : 0.199669E+01 0.277317E-01 + ffm_dgemm : 0.376819E+00 0.523359E-02 + fmf_dgemm : 0.158149E+01 0.219651E-01 + m_diagonalize : 0.364680E-01 0.506500E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253886E+00 0.352620E-02 + local pseudopotentials : 0.612974E-03 0.851353E-05 + non-local pseudopotentials : 0.299405E+01 0.415840E-01 + hartree potentials : 0.114012E-01 0.158350E-03 + ion-ion interaction : 0.118234E+01 0.164214E-01 + structure factors : 0.960004E-01 0.133334E-02 + phase factors : 0.581741E-04 0.807974E-06 + masking and packing : 0.322759E+00 0.448277E-02 + queue fft : 0.329090E+01 0.457070E-01 + queue fft (serial) : 0.178979E+01 0.248582E-01 + queue fft (message passing): 0.122581E+01 0.170251E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.757 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517342 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969659E+03 -0.11023E-06 0.26565E-04 + 20 -0.2088969661E+03 -0.20168E-08 0.76505E-08 + 30 -0.2088969661E+03 -0.84232E-09 0.26649E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969661E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241651752E+02 ( 0.46701E+00/electron) + hartree energy : 0.4596484493E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5255879011E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007587682E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481793100E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455197612E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4203801547E+01 ( -0.87579E-01/electron) + V_Coul (planewave) : 0.9192968987E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796891959E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487203273E+00 + + orbital energies: + 0.6150275E+00 ( 16.736eV) + 0.6015862E+00 ( 16.370eV) + 0.5798770E+00 ( 15.779eV) + 0.5745093E+00 ( 15.633eV) + 0.5534349E+00 ( 15.060eV) + 0.5327000E+00 ( 14.496eV) + 0.5202092E+00 ( 14.156eV) + 0.5160814E+00 ( 14.043eV) + 0.4938272E+00 ( 13.438eV) + 0.4869018E+00 ( 13.249eV) + 0.4675731E+00 ( 12.723eV) + 0.4646589E+00 ( 12.644eV) + 0.4554282E+00 ( 12.393eV) + 0.4266893E+00 ( 11.611eV) + 0.4265663E+00 ( 11.608eV) + 0.4126713E+00 ( 11.229eV) + 0.4121006E+00 ( 11.214eV) + 0.3947663E+00 ( 10.742eV) + 0.3841892E+00 ( 10.454eV) + 0.3606756E+00 ( 9.815eV) + 0.3468756E+00 ( 9.439eV) + 0.3301197E+00 ( 8.983eV) + 0.3243022E+00 ( 8.825eV) + 0.3103343E+00 ( 8.445eV) + 0.3027001E+00 ( 8.237eV) + 0.2899559E+00 ( 7.890eV) + 0.2890762E+00 ( 7.866eV) + 0.2727626E+00 ( 7.422eV) + 0.2524906E+00 ( 6.871eV) + 0.2225356E+00 ( 6.056eV) + 0.1982154E+00 ( 5.394eV) + 0.1948366E+00 ( 5.302eV) + 0.1948315E+00 ( 5.302eV) + 0.1645381E+00 ( 4.477eV) + 0.1630968E+00 ( 4.438eV) + 0.1208040E+00 ( 3.287eV) + -0.6346995E-01 ( -1.727eV) + -0.8148603E-01 ( -2.217eV) + -0.1228818E+00 ( -3.344eV) + -0.1518477E+00 ( -4.132eV) + -0.1618613E+00 ( -4.405eV) + -0.1767359E+00 ( -4.809eV) + -0.1868758E+00 ( -5.085eV) + -0.2387298E+00 ( -6.496eV) + -0.2540188E+00 ( -6.912eV) + -0.2880466E+00 ( -7.838eV) + -0.3135152E+00 ( -8.531eV) + -0.4092209E+00 ( -11.136eV) + + Total PSPW energy : -0.2088969661E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224281E+00 + main loop : 0.833300E+01 + epilogue : 0.377660E-01 + total : 0.859505E+01 + cputime/step: 0.166660E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.629961E-01 0.125992E-02 + dot products : 0.164994E+01 0.329987E-01 + geodesic : 0.138833E+01 0.277666E-01 + ffm_dgemm : 0.274014E+00 0.548028E-02 + fmf_dgemm : 0.114840E+01 0.229680E-01 + m_diagonalize : 0.254848E-01 0.509696E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177022E+00 0.354043E-02 + local pseudopotentials : 0.580072E-03 0.116014E-04 + non-local pseudopotentials : 0.224319E+01 0.448637E-01 + hartree potentials : 0.796652E-02 0.159330E-03 + ion-ion interaction : 0.887659E+00 0.177532E-01 + structure factors : 0.719268E-01 0.143854E-02 + phase factors : 0.586510E-04 0.117302E-05 + masking and packing : 0.231226E+00 0.462452E-02 + queue fft : 0.234605E+01 0.469210E-01 + queue fft (serial) : 0.125249E+01 0.250497E-01 + queue fft (message passing): 0.890235E+00 0.178047E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:56 2011 <<< +warning: line search wanted E= -208.900534 found E= -208.877613 changed step and alpha + + -------- + Step 106 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06379238 5.29250075 3.28605860 + 2 Si 14.0000 4.12779182 5.51021921 7.54490474 + 3 Si 14.0000 1.07386460 9.77592158 4.39062860 + 4 Si 14.0000 4.11771961 1.02679838 6.44033474 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83015555 7.69153792 8.98144315 + 7 Mg 12.0000 4.36142865 3.11118204 1.84952019 + 8 O 8.0000 0.96971111 8.22235382 1.87014102 + 9 O 8.0000 4.22187310 2.58036614 8.96082231 + 10 O 8.0000 3.58257852 6.72143826 4.33584531 + 11 O 8.0000 1.60900568 4.08128170 6.49511803 + 12 O 8.0000 1.60510333 4.45431674 0.42639801 + 13 O 8.0000 3.58648088 6.34840322 10.40456533 + 14 O 8.0000 1.71436792 1.37640327 2.72249226 + 15 O 8.0000 3.47721629 9.42631669 8.10847108 + 16 O 8.0000 4.52752025 10.39835223 3.92572273 + 17 O 8.0000 0.66406395 0.40436772 6.90524061 + 18 O 8.0000 -0.04243592 7.33077461 5.87222237 + 19 O 8.0000 5.23402013 3.47194534 4.95874097 + 20 H 1.0000 4.61676770 7.44456769 2.95347271 + 21 H 1.0000 0.57481651 3.35815227 7.87749063 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.757 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:56 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.757 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517342 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969661E+03 -0.34458E-09 0.31172E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969661E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241651791E+02 ( 0.46701E+00/electron) + hartree energy : 0.4596484537E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5255879020E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007587682E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481793099E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455197619E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4203800999E+01 ( -0.87579E-01/electron) + V_Coul (planewave) : 0.9192969073E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796891972E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487203245E+00 + + orbital energies: + 0.6150275E+00 ( 16.736eV) + 0.6015862E+00 ( 16.370eV) + 0.5798770E+00 ( 15.779eV) + 0.5745093E+00 ( 15.633eV) + 0.5534349E+00 ( 15.060eV) + 0.5327000E+00 ( 14.496eV) + 0.5202092E+00 ( 14.156eV) + 0.5160814E+00 ( 14.043eV) + 0.4938272E+00 ( 13.438eV) + 0.4869019E+00 ( 13.249eV) + 0.4675731E+00 ( 12.723eV) + 0.4646589E+00 ( 12.644eV) + 0.4554282E+00 ( 12.393eV) + 0.4266893E+00 ( 11.611eV) + 0.4265663E+00 ( 11.608eV) + 0.4126713E+00 ( 11.229eV) + 0.4121006E+00 ( 11.214eV) + 0.3947663E+00 ( 10.742eV) + 0.3841892E+00 ( 10.454eV) + 0.3606756E+00 ( 9.815eV) + 0.3468756E+00 ( 9.439eV) + 0.3301197E+00 ( 8.983eV) + 0.3243022E+00 ( 8.825eV) + 0.3103343E+00 ( 8.445eV) + 0.3027001E+00 ( 8.237eV) + 0.2899559E+00 ( 7.890eV) + 0.2890762E+00 ( 7.866eV) + 0.2727626E+00 ( 7.422eV) + 0.2524906E+00 ( 6.871eV) + 0.2225356E+00 ( 6.056eV) + 0.1982154E+00 ( 5.394eV) + 0.1948366E+00 ( 5.302eV) + 0.1948316E+00 ( 5.302eV) + 0.1645381E+00 ( 4.477eV) + 0.1630968E+00 ( 4.438eV) + 0.1208040E+00 ( 3.287eV) + -0.6346995E-01 ( -1.727eV) + -0.8148601E-01 ( -2.217eV) + -0.1228818E+00 ( -3.344eV) + -0.1518477E+00 ( -4.132eV) + -0.1618613E+00 ( -4.405eV) + -0.1767359E+00 ( -4.809eV) + -0.1868758E+00 ( -5.085eV) + -0.2387298E+00 ( -6.496eV) + -0.2540188E+00 ( -6.912eV) + -0.2880466E+00 ( -7.838eV) + -0.3135152E+00 ( -8.531eV) + -0.4092209E+00 ( -11.136eV) + + Total PSPW energy : -0.2088969661E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00095 -0.00963 0.00755 ) + 2 Si ( 0.00095 0.00963 -0.00755 ) + 3 Si ( 0.00905 -0.00840 -0.00468 ) + 4 Si ( -0.00905 0.00840 0.00468 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01139 -0.00803 -0.00203 ) + 7 Mg ( 0.01139 0.00803 0.00203 ) + 8 O ( 0.00922 -0.00346 0.00064 ) + 9 O ( -0.00922 0.00346 -0.00064 ) + 10 O ( 0.01256 0.00108 0.00917 ) + 11 O ( -0.01256 -0.00108 -0.00917 ) + 12 O ( 0.00162 -0.00854 0.00361 ) + 13 O ( -0.00162 0.00854 -0.00361 ) + 14 O ( -0.00444 0.00306 0.00868 ) + 15 O ( 0.00444 -0.00306 -0.00868 ) + 16 O ( -0.01012 0.00005 0.02133 ) + 17 O ( 0.01012 -0.00005 -0.02133 ) + 18 O ( 0.02052 -0.02287 -0.02961 ) + 19 O ( -0.02052 0.02287 0.02961 ) + 20 H ( -0.00444 -0.00625 -0.01510 ) + 21 H ( 0.00444 0.00625 0.01510 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.862715E-01 + |F|/nion = 0.410816E-02 + max|Fatom|= 0.426684E-01 ( 2.194eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05003 0.04881 -0.02648 ) + ( 0.07482 0.02128 -0.02839 ) + ( -0.01524 -0.02027 0.09334 ) + =================================================== + |S| = 0.14765E+00 + pressure = 0.549E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04590 + dE/db = 0.02087 + dE/dc = 0.09600 + dE/dalpha = 0.28855 + dE/dbeta = 0.14382 + dE/dgamma = -0.50335 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224482E+00 + main loop : 0.552779E+01 + epilogue : 0.368390E-01 + total : 0.578911E+01 + cputime/step: 0.138195E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.338755E-01 0.846887E-02 + dot products : 0.329940E+00 0.824851E-01 + geodesic : 0.466149E-01 0.116537E-01 + ffm_dgemm : 0.138478E-01 0.346196E-02 + fmf_dgemm : 0.424540E-01 0.106135E-01 + m_diagonalize : 0.239182E-02 0.597954E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141027E-01 0.352567E-02 + local pseudopotentials : 0.439286E-02 0.109822E-02 + non-local pseudopotentials : 0.535978E+00 0.133995E+00 + hartree potentials : 0.676394E-03 0.169098E-03 + ion-ion interaction : 0.123851E+01 0.309626E+00 + structure factors : 0.318165E-01 0.795412E-02 + phase factors : 0.607967E-04 0.151992E-04 + masking and packing : 0.457203E-01 0.114301E-01 + queue fft : 0.187271E+00 0.468177E-01 + queue fft (serial) : 0.999446E-01 0.249861E-01 + queue fft (message passing): 0.711715E-01 0.177929E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 106 -208.89696610 -3.1D-05 0.32177 0.09964 0.00068 0.00311 8806.5 + ok + + Forcing step in negative mode 1 eval=-2.4D+01 grad= 9.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.27 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967218530606 47.99999999999999 3.2781469393938778E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.563 -0.196 0.834 > + a2=< -0.078 10.962 0.038 > + a3=< -1.303 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.619 b= 10.963 c= 10.048 + alpha= 89.749 beta= 90.215 gamma= 92.075 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62466389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088812191E+03 -0.32998E-03 0.45270E-01 + 20 -0.2088817886E+03 -0.43372E-05 0.16609E-04 + 30 -0.2088817966E+03 -0.64031E-07 0.19152E-06 + 40 -0.2088817967E+03 -0.13019E-08 0.25044E-08 + 50 -0.2088817967E+03 -0.96829E-09 0.44271E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088817967E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2251552534E+02 ( 0.46907E+00/electron) + hartree energy : 0.4608499959E+02 ( 0.96010E+00/electron) + exc-corr energy : -0.5257995615E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2007289319E+03 ( -0.95585E+01/ion) + + kinetic (planewave) : 0.1482456249E+03 ( 0.30885E+01/electron) + V_local (planewave) : -0.1457197297E+03 ( -0.30358E+01/electron) + V_nl (planewave) : -0.4183803437E+01 ( -0.87163E-01/electron) + V_Coul (planewave) : 0.9216999917E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6799656558E+02 ( -0.14166E+01/electron) + Virial Coefficient : -0.8481201360E+00 + + orbital energies: + 0.6153709E+00 ( 16.745eV) + 0.5907297E+00 ( 16.075eV) + 0.5770329E+00 ( 15.702eV) + 0.5688908E+00 ( 15.480eV) + 0.5567003E+00 ( 15.149eV) + 0.5346584E+00 ( 14.549eV) + 0.5225826E+00 ( 14.220eV) + 0.5185315E+00 ( 14.110eV) + 0.4931905E+00 ( 13.421eV) + 0.4868825E+00 ( 13.249eV) + 0.4711487E+00 ( 12.821eV) + 0.4555514E+00 ( 12.396eV) + 0.4545715E+00 ( 12.370eV) + 0.4330914E+00 ( 11.785eV) + 0.4311311E+00 ( 11.732eV) + 0.4123216E+00 ( 11.220eV) + 0.4115243E+00 ( 11.198eV) + 0.3979440E+00 ( 10.829eV) + 0.3834592E+00 ( 10.435eV) + 0.3575177E+00 ( 9.729eV) + 0.3551196E+00 ( 9.663eV) + 0.3376055E+00 ( 9.187eV) + 0.3267252E+00 ( 8.891eV) + 0.3143388E+00 ( 8.554eV) + 0.2972502E+00 ( 8.089eV) + 0.2953754E+00 ( 8.038eV) + 0.2825249E+00 ( 7.688eV) + 0.2795034E+00 ( 7.606eV) + 0.2530219E+00 ( 6.885eV) + 0.2272336E+00 ( 6.183eV) + 0.2050799E+00 ( 5.581eV) + 0.2008784E+00 ( 5.466eV) + 0.1873765E+00 ( 5.099eV) + 0.1726169E+00 ( 4.697eV) + 0.1568961E+00 ( 4.269eV) + 0.1353267E+00 ( 3.682eV) + -0.7520362E-01 ( -2.046eV) + -0.7927229E-01 ( -2.157eV) + -0.1301822E+00 ( -3.542eV) + -0.1517300E+00 ( -4.129eV) + -0.1532084E+00 ( -4.169eV) + -0.1758567E+00 ( -4.785eV) + -0.1834692E+00 ( -4.992eV) + -0.2491118E+00 ( -6.779eV) + -0.2509706E+00 ( -6.829eV) + -0.2825578E+00 ( -7.689eV) + -0.3034593E+00 ( -8.258eV) + -0.4069195E+00 ( -11.073eV) + + Total PSPW energy : -0.2088817967E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305989E+01 + main loop : 0.152235E+02 + epilogue : 0.368719E-01 + total : 0.183203E+02 + cputime/step: 0.160247E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118397E+00 0.124628E-02 + dot products : 0.303718E+01 0.319703E-01 + geodesic : 0.284332E+01 0.299297E-01 + ffm_dgemm : 0.499213E+00 0.525487E-02 + fmf_dgemm : 0.210155E+01 0.221215E-01 + m_diagonalize : 0.480947E-01 0.506261E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335374E+00 0.353025E-02 + local pseudopotentials : 0.592947E-03 0.624155E-05 + non-local pseudopotentials : 0.390873E+01 0.411446E-01 + hartree potentials : 0.154533E-01 0.162667E-03 + ion-ion interaction : 0.147812E+01 0.155591E-01 + structure factors : 0.121304E+00 0.127688E-02 + phase factors : 0.648499E-04 0.682630E-06 + masking and packing : 0.428213E+00 0.450751E-02 + queue fft : 0.439141E+01 0.462253E-01 + queue fft (serial) : 0.235915E+01 0.248331E-01 + queue fft (message passing): 0.165776E+01 0.174502E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:20 2011 <<< + Line search: + step= 0.27 grad=-9.4D-02 hess= 5.5D-01 energy= -208.881797 mode=bracket + new step= 0.09 predicted energy= -208.900967 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.172 0.830 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.767 beta= 90.262 gamma= 91.856 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501058 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088796083E+03 -0.16145E-03 0.21546E-01 + 20 -0.2088798858E+03 -0.20905E-05 0.74309E-05 + 30 -0.2088798897E+03 -0.32958E-07 0.97269E-07 + 40 -0.2088798898E+03 -0.77853E-09 0.12944E-08 + 50 -0.2088798898E+03 -0.53070E-09 0.25271E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088798898E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2244912060E+02 ( 0.46769E+00/electron) + hartree energy : 0.4597959062E+02 ( 0.95791E+00/electron) + exc-corr energy : -0.5256191395E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007604437E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481597589E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1455196990E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4177182690E+01 ( -0.87025E-01/electron) + V_Coul (planewave) : 0.9195918123E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6797293787E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8484803109E+00 + + orbital energies: + 0.6143395E+00 ( 16.717eV) + 0.5993592E+00 ( 16.310eV) + 0.5794350E+00 ( 15.767eV) + 0.5730592E+00 ( 15.594eV) + 0.5541711E+00 ( 15.080eV) + 0.5336811E+00 ( 14.522eV) + 0.5206113E+00 ( 14.167eV) + 0.5170569E+00 ( 14.070eV) + 0.4927775E+00 ( 13.409eV) + 0.4864890E+00 ( 13.238eV) + 0.4660091E+00 ( 12.681eV) + 0.4642732E+00 ( 12.634eV) + 0.4551809E+00 ( 12.386eV) + 0.4282160E+00 ( 11.652eV) + 0.4274018E+00 ( 11.630eV) + 0.4133217E+00 ( 11.247eV) + 0.4122512E+00 ( 11.218eV) + 0.3959207E+00 ( 10.774eV) + 0.3843600E+00 ( 10.459eV) + 0.3590595E+00 ( 9.771eV) + 0.3490541E+00 ( 9.498eV) + 0.3328244E+00 ( 9.057eV) + 0.3261177E+00 ( 8.874eV) + 0.3122723E+00 ( 8.497eV) + 0.3007875E+00 ( 8.185eV) + 0.2918438E+00 ( 7.942eV) + 0.2876199E+00 ( 7.827eV) + 0.2748755E+00 ( 7.480eV) + 0.2524736E+00 ( 6.870eV) + 0.2240992E+00 ( 6.098eV) + 0.2005492E+00 ( 5.457eV) + 0.1969130E+00 ( 5.358eV) + 0.1921678E+00 ( 5.229eV) + 0.1652840E+00 ( 4.498eV) + 0.1630459E+00 ( 4.437eV) + 0.1254915E+00 ( 3.415eV) + -0.6731501E-01 ( -1.832eV) + -0.8063204E-01 ( -2.194eV) + -0.1245885E+00 ( -3.390eV) + -0.1524021E+00 ( -4.147eV) + -0.1592216E+00 ( -4.333eV) + -0.1768861E+00 ( -4.813eV) + -0.1864485E+00 ( -5.074eV) + -0.2412178E+00 ( -6.564eV) + -0.2531349E+00 ( -6.888eV) + -0.2864042E+00 ( -7.794eV) + -0.3107618E+00 ( -8.456eV) + -0.4088204E+00 ( -11.125eV) + + Total PSPW energy : -0.2088798898E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306395E+01 + main loop : 0.152379E+02 + epilogue : 0.374010E-01 + total : 0.183392E+02 + cputime/step: 0.162105E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115616E+00 0.122996E-02 + dot products : 0.321177E+01 0.341677E-01 + geodesic : 0.273206E+01 0.290644E-01 + ffm_dgemm : 0.505884E+00 0.538174E-02 + fmf_dgemm : 0.202265E+01 0.215175E-01 + m_diagonalize : 0.484929E-01 0.515882E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333043E+00 0.354301E-02 + local pseudopotentials : 0.597000E-03 0.635107E-05 + non-local pseudopotentials : 0.410402E+01 0.436598E-01 + hartree potentials : 0.145626E-01 0.154921E-03 + ion-ion interaction : 0.148237E+01 0.157699E-01 + structure factors : 0.125183E+00 0.133174E-02 + phase factors : 0.638962E-04 0.679747E-06 + masking and packing : 0.425471E+00 0.452629E-02 + queue fft : 0.432496E+01 0.460102E-01 + queue fft (serial) : 0.233171E+01 0.248054E-01 + queue fft (message passing): 0.161807E+01 0.172135E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.164 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.278 gamma= 91.782 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956883E+03 -0.23777E-04 0.26145E-02 + 20 -0.2088957290E+03 -0.29981E-06 0.12657E-05 + 30 -0.2088957296E+03 -0.47115E-08 0.14155E-07 + 40 -0.2088957296E+03 -0.59525E-09 0.11296E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957296E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242404685E+02 ( 0.46717E+00/electron) + hartree energy : 0.4597069575E+02 ( 0.95772E+00/electron) + exc-corr energy : -0.5256025609E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007596551E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481819711E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455275743E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4200910880E+01 ( -0.87519E-01/electron) + V_Coul (planewave) : 0.9194139150E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6797083055E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486722326E+00 + + orbital energies: + 0.6147444E+00 ( 16.728eV) + 0.6009312E+00 ( 16.352eV) + 0.5798445E+00 ( 15.778eV) + 0.5742036E+00 ( 15.625eV) + 0.5535105E+00 ( 15.062eV) + 0.5328492E+00 ( 14.500eV) + 0.5203035E+00 ( 14.158eV) + 0.5162586E+00 ( 14.048eV) + 0.4934852E+00 ( 13.429eV) + 0.4867617E+00 ( 13.246eV) + 0.4668071E+00 ( 12.703eV) + 0.4648040E+00 ( 12.648eV) + 0.4553975E+00 ( 12.392eV) + 0.4270117E+00 ( 11.620eV) + 0.4267424E+00 ( 11.612eV) + 0.4125238E+00 ( 11.225eV) + 0.4125036E+00 ( 11.225eV) + 0.3951504E+00 ( 10.753eV) + 0.3842358E+00 ( 10.456eV) + 0.3603217E+00 ( 9.805eV) + 0.3474425E+00 ( 9.454eV) + 0.3305377E+00 ( 8.994eV) + 0.3249994E+00 ( 8.844eV) + 0.3108336E+00 ( 8.458eV) + 0.3022181E+00 ( 8.224eV) + 0.2896942E+00 ( 7.883eV) + 0.2893056E+00 ( 7.872eV) + 0.2733539E+00 ( 7.438eV) + 0.2525005E+00 ( 6.871eV) + 0.2229536E+00 ( 6.067eV) + 0.1987191E+00 ( 5.407eV) + 0.1953844E+00 ( 5.317eV) + 0.1941800E+00 ( 5.284eV) + 0.1642283E+00 ( 4.469eV) + 0.1635783E+00 ( 4.451eV) + 0.1218995E+00 ( 3.317eV) + -0.6438954E-01 ( -1.752eV) + -0.8124092E-01 ( -2.211eV) + -0.1232338E+00 ( -3.353eV) + -0.1519984E+00 ( -4.136eV) + -0.1611844E+00 ( -4.386eV) + -0.1767812E+00 ( -4.810eV) + -0.1867958E+00 ( -5.083eV) + -0.2392540E+00 ( -6.510eV) + -0.2537507E+00 ( -6.905eV) + -0.2876011E+00 ( -7.826eV) + -0.3128464E+00 ( -8.513eV) + -0.4091193E+00 ( -11.133eV) + + Total PSPW energy : -0.2088957296E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306352E+01 + main loop : 0.126129E+02 + epilogue : 0.378120E-01 + total : 0.157142E+02 + cputime/step: 0.159657E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.968294E-01 0.122569E-02 + dot products : 0.258340E+01 0.327013E-01 + geodesic : 0.233964E+01 0.296157E-01 + ffm_dgemm : 0.427232E+00 0.540800E-02 + fmf_dgemm : 0.174007E+01 0.220262E-01 + m_diagonalize : 0.414102E-01 0.524180E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280202E+00 0.354686E-02 + local pseudopotentials : 0.606060E-03 0.767165E-05 + non-local pseudopotentials : 0.325662E+01 0.412231E-01 + hartree potentials : 0.125284E-01 0.158588E-03 + ion-ion interaction : 0.118528E+01 0.150035E-01 + structure factors : 0.100794E+00 0.127588E-02 + phase factors : 0.691414E-04 0.875207E-06 + masking and packing : 0.354649E+00 0.448923E-02 + queue fft : 0.362195E+01 0.458475E-01 + queue fft (serial) : 0.197305E+01 0.249753E-01 + queue fft (message passing): 0.134244E+01 0.169929E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.158 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.288 gamma= 91.732 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521456 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967791E+03 -0.10440E-04 0.11657E-02 + 20 -0.2088967967E+03 -0.12301E-06 0.50563E-06 + 30 -0.2088967970E+03 -0.18651E-08 0.55884E-08 + 40 -0.2088967970E+03 -0.85112E-09 0.17652E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967970E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2240984717E+02 ( 0.46687E+00/electron) + hartree energy : 0.4595856834E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5255708208E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007576852E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481737631E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455094176E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4204943522E+01 ( -0.87603E-01/electron) + V_Coul (planewave) : 0.9191713669E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6796669148E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487596812E+00 + + orbital energies: + 0.6152909E+00 ( 16.743eV) + 0.6020789E+00 ( 16.384eV) + 0.5800228E+00 ( 15.783eV) + 0.5749004E+00 ( 15.644eV) + 0.5532284E+00 ( 15.054eV) + 0.5325716E+00 ( 14.492eV) + 0.5201583E+00 ( 14.154eV) + 0.5158559E+00 ( 14.037eV) + 0.4942101E+00 ( 13.448eV) + 0.4870340E+00 ( 13.253eV) + 0.4683181E+00 ( 12.744eV) + 0.4644978E+00 ( 12.640eV) + 0.4554513E+00 ( 12.394eV) + 0.4263880E+00 ( 11.603eV) + 0.4263361E+00 ( 11.601eV) + 0.4127603E+00 ( 11.232eV) + 0.4117333E+00 ( 11.204eV) + 0.3945016E+00 ( 10.735eV) + 0.3841033E+00 ( 10.452eV) + 0.3609925E+00 ( 9.823eV) + 0.3465220E+00 ( 9.429eV) + 0.3298221E+00 ( 8.975eV) + 0.3235603E+00 ( 8.805eV) + 0.3098990E+00 ( 8.433eV) + 0.3031551E+00 ( 8.249eV) + 0.2906143E+00 ( 7.908eV) + 0.2884627E+00 ( 7.850eV) + 0.2723798E+00 ( 7.412eV) + 0.2524868E+00 ( 6.871eV) + 0.2221241E+00 ( 6.044eV) + 0.1977879E+00 ( 5.382eV) + 0.1953407E+00 ( 5.316eV) + 0.1942580E+00 ( 5.286eV) + 0.1648081E+00 ( 4.485eV) + 0.1627723E+00 ( 4.429eV) + 0.1196720E+00 ( 3.256eV) + -0.6255095E-01 ( -1.702eV) + -0.8174549E-01 ( -2.224eV) + -0.1225724E+00 ( -3.335eV) + -0.1517260E+00 ( -4.129eV) + -0.1625569E+00 ( -4.423eV) + -0.1766692E+00 ( -4.807eV) + -0.1869025E+00 ( -5.086eV) + -0.2382573E+00 ( -6.483eV) + -0.2542599E+00 ( -6.919eV) + -0.2884428E+00 ( -7.849eV) + -0.3141838E+00 ( -8.549eV) + -0.4093080E+00 ( -11.138eV) + + Total PSPW energy : -0.2088967970E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306427E+01 + main loop : 0.119479E+02 + epilogue : 0.370209E-01 + total : 0.150492E+02 + cputime/step: 0.161458E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.917418E-01 0.123975E-02 + dot products : 0.231766E+01 0.313198E-01 + geodesic : 0.213757E+01 0.288861E-01 + ffm_dgemm : 0.394789E+00 0.533499E-02 + fmf_dgemm : 0.171335E+01 0.231534E-01 + m_diagonalize : 0.378251E-01 0.511150E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261667E+00 0.353605E-02 + local pseudopotentials : 0.656128E-03 0.886659E-05 + non-local pseudopotentials : 0.314732E+01 0.425314E-01 + hartree potentials : 0.116901E-01 0.157975E-03 + ion-ion interaction : 0.118320E+01 0.159892E-01 + structure factors : 0.971546E-01 0.131290E-02 + phase factors : 0.660419E-04 0.892459E-06 + masking and packing : 0.337380E+00 0.455919E-02 + queue fft : 0.342511E+01 0.462853E-01 + queue fft (serial) : 0.185033E+01 0.250044E-01 + queue fft (message passing): 0.128149E+01 0.173174E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992186770983 48.00000000000001 7.8132290170174201E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.164 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.278 gamma= 91.782 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957324E+03 -0.92118E-05 0.11463E-02 + 20 -0.2088957479E+03 -0.10846E-06 0.44450E-06 + 30 -0.2088957481E+03 -0.16174E-08 0.49064E-08 + 40 -0.2088957481E+03 -0.74299E-09 0.15163E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957481E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242410563E+02 ( 0.46717E+00/electron) + hartree energy : 0.4597294313E+02 ( 0.95777E+00/electron) + exc-corr energy : -0.5256030632E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007575130E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481823113E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455320645E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4201118757E+01 ( -0.87523E-01/electron) + V_Coul (planewave) : 0.9194588626E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6797090871E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486721834E+00 + + orbital energies: + 0.6147529E+00 ( 16.728eV) + 0.6009338E+00 ( 16.352eV) + 0.5798350E+00 ( 15.778eV) + 0.5741936E+00 ( 15.625eV) + 0.5535122E+00 ( 15.062eV) + 0.5328488E+00 ( 14.500eV) + 0.5203290E+00 ( 14.159eV) + 0.5162850E+00 ( 14.049eV) + 0.4934982E+00 ( 13.429eV) + 0.4867655E+00 ( 13.246eV) + 0.4668073E+00 ( 12.703eV) + 0.4648075E+00 ( 12.648eV) + 0.4553855E+00 ( 12.392eV) + 0.4270084E+00 ( 11.620eV) + 0.4267263E+00 ( 11.612eV) + 0.4125367E+00 ( 11.226eV) + 0.4125135E+00 ( 11.225eV) + 0.3951507E+00 ( 10.753eV) + 0.3842306E+00 ( 10.456eV) + 0.3603264E+00 ( 9.805eV) + 0.3474394E+00 ( 9.454eV) + 0.3305367E+00 ( 8.994eV) + 0.3250027E+00 ( 8.844eV) + 0.3108315E+00 ( 8.458eV) + 0.3022147E+00 ( 8.224eV) + 0.2896977E+00 ( 7.883eV) + 0.2892997E+00 ( 7.872eV) + 0.2733411E+00 ( 7.438eV) + 0.2525012E+00 ( 6.871eV) + 0.2229392E+00 ( 6.067eV) + 0.1987342E+00 ( 5.408eV) + 0.1953715E+00 ( 5.316eV) + 0.1941842E+00 ( 5.284eV) + 0.1642255E+00 ( 4.469eV) + 0.1635817E+00 ( 4.451eV) + 0.1219026E+00 ( 3.317eV) + -0.6440213E-01 ( -1.752eV) + -0.8122110E-01 ( -2.210eV) + -0.1232254E+00 ( -3.353eV) + -0.1520016E+00 ( -4.136eV) + -0.1611937E+00 ( -4.386eV) + -0.1767741E+00 ( -4.810eV) + -0.1867961E+00 ( -5.083eV) + -0.2392589E+00 ( -6.511eV) + -0.2537576E+00 ( -6.905eV) + -0.2876082E+00 ( -7.826eV) + -0.3128408E+00 ( -8.513eV) + -0.4091179E+00 ( -11.133eV) + + Total PSPW energy : -0.2088957481E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306174E+01 + main loop : 0.115184E+02 + epilogue : 0.368209E-01 + total : 0.146170E+02 + cputime/step: 0.159978E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.880582E-01 0.122303E-02 + dot products : 0.232056E+01 0.322300E-01 + geodesic : 0.199106E+01 0.276536E-01 + ffm_dgemm : 0.391668E+00 0.543983E-02 + fmf_dgemm : 0.157861E+01 0.219251E-01 + m_diagonalize : 0.376270E-01 0.522597E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254773E+00 0.353852E-02 + local pseudopotentials : 0.592947E-03 0.823538E-05 + non-local pseudopotentials : 0.300791E+01 0.417766E-01 + hartree potentials : 0.112724E-01 0.156562E-03 + ion-ion interaction : 0.118465E+01 0.164534E-01 + structure factors : 0.964842E-01 0.134006E-02 + phase factors : 0.650883E-04 0.904004E-06 + masking and packing : 0.324558E+00 0.450775E-02 + queue fft : 0.330033E+01 0.458379E-01 + queue fft (serial) : 0.179250E+01 0.248958E-01 + queue fft (message passing): 0.122662E+01 0.170364E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:24 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.164 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.278 gamma= 91.782 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957838E+03 -0.45203E-07 0.10356E-04 + 20 -0.2088957839E+03 -0.97037E-09 0.32038E-08 + 30 -0.2088957839E+03 -0.53467E-09 0.35416E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088957839E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242422766E+02 ( 0.46717E+00/electron) + hartree energy : 0.4597744583E+02 ( 0.95786E+00/electron) + exc-corr energy : -0.5256040525E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007532232E+03 ( -0.95597E+01/ion) + + kinetic (planewave) : 0.1481829845E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455410472E+03 ( -0.30321E+01/electron) + V_nl (planewave) : -0.4201538560E+01 ( -0.87532E-01/electron) + V_Coul (planewave) : 0.9195489165E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6797106270E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486720473E+00 + + orbital energies: + 0.6147703E+00 ( 16.729eV) + 0.6009394E+00 ( 16.353eV) + 0.5798163E+00 ( 15.778eV) + 0.5741737E+00 ( 15.624eV) + 0.5535155E+00 ( 15.062eV) + 0.5328479E+00 ( 14.500eV) + 0.5203806E+00 ( 14.160eV) + 0.5163373E+00 ( 14.050eV) + 0.4935244E+00 ( 13.430eV) + 0.4867735E+00 ( 13.246eV) + 0.4668078E+00 ( 12.703eV) + 0.4648147E+00 ( 12.648eV) + 0.4553613E+00 ( 12.391eV) + 0.4270013E+00 ( 11.619eV) + 0.4266940E+00 ( 11.611eV) + 0.4125625E+00 ( 11.226eV) + 0.4125329E+00 ( 11.226eV) + 0.3951510E+00 ( 10.753eV) + 0.3842201E+00 ( 10.455eV) + 0.3603360E+00 ( 9.805eV) + 0.3474329E+00 ( 9.454eV) + 0.3305349E+00 ( 8.994eV) + 0.3250097E+00 ( 8.844eV) + 0.3108265E+00 ( 8.458eV) + 0.3022081E+00 ( 8.224eV) + 0.2897044E+00 ( 7.883eV) + 0.2892883E+00 ( 7.872eV) + 0.2733154E+00 ( 7.437eV) + 0.2525031E+00 ( 6.871eV) + 0.2229102E+00 ( 6.066eV) + 0.1987646E+00 ( 5.409eV) + 0.1953454E+00 ( 5.316eV) + 0.1941930E+00 ( 5.284eV) + 0.1642203E+00 ( 4.469eV) + 0.1635888E+00 ( 4.452eV) + 0.1219088E+00 ( 3.317eV) + -0.6442677E-01 ( -1.753eV) + -0.8118133E-01 ( -2.209eV) + -0.1232086E+00 ( -3.353eV) + -0.1520084E+00 ( -4.136eV) + -0.1612132E+00 ( -4.387eV) + -0.1767594E+00 ( -4.810eV) + -0.1867966E+00 ( -5.083eV) + -0.2392684E+00 ( -6.511eV) + -0.2537705E+00 ( -6.906eV) + -0.2876230E+00 ( -7.827eV) + -0.3128300E+00 ( -8.513eV) + -0.4091148E+00 ( -11.133eV) + + Total PSPW energy : -0.2088957839E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224977E+00 + main loop : 0.792708E+01 + epilogue : 0.377071E-01 + total : 0.818976E+01 + cputime/step: 0.161777E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.613158E-01 0.125134E-02 + dot products : 0.158384E+01 0.323232E-01 + geodesic : 0.135968E+01 0.277486E-01 + ffm_dgemm : 0.255036E+00 0.520482E-02 + fmf_dgemm : 0.102639E+01 0.209466E-01 + m_diagonalize : 0.246341E-01 0.502737E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173635E+00 0.354358E-02 + local pseudopotentials : 0.584841E-03 0.119355E-04 + non-local pseudopotentials : 0.205859E+01 0.420120E-01 + hartree potentials : 0.756216E-02 0.154330E-03 + ion-ion interaction : 0.890498E+00 0.181734E-01 + structure factors : 0.696154E-01 0.142072E-02 + phase factors : 0.629425E-04 0.128454E-05 + masking and packing : 0.224213E+00 0.457578E-02 + queue fft : 0.223843E+01 0.456822E-01 + queue fft (serial) : 0.122221E+01 0.249432E-01 + queue fft (message passing): 0.827036E+00 0.168783E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:32 2011 <<< +warning: line search wanted E= -208.900967 found E= -208.879890 Giving up search, set alpha= 0.01 + + -------- + Step 107 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06357434 5.29164869 3.28754654 + 2 Si 14.0000 4.12762550 5.50965396 7.54354914 + 3 Si 14.0000 1.07466720 9.77525290 4.39015225 + 4 Si 14.0000 4.11653264 1.02604976 6.44094343 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82874312 7.68908757 8.98068409 + 7 Mg 12.0000 4.36245672 3.11221509 1.85041159 + 8 O 8.0000 0.97105231 8.22145648 1.87005801 + 9 O 8.0000 4.22014752 2.57984617 8.96103767 + 10 O 8.0000 3.58214345 6.72051628 4.33602506 + 11 O 8.0000 1.60905639 4.08078637 6.49507062 + 12 O 8.0000 1.60482543 4.45363531 0.42772578 + 13 O 8.0000 3.58637440 6.34766734 10.40336990 + 14 O 8.0000 1.71459819 1.37633330 2.72219466 + 15 O 8.0000 3.47660164 9.42496935 8.10890102 + 16 O 8.0000 4.52737133 10.39703059 3.92695771 + 17 O 8.0000 0.66382850 0.40427206 6.90413797 + 18 O 8.0000 -0.04174625 7.33027814 5.87148475 + 19 O 8.0000 5.23294609 3.47102451 4.95961093 + 20 H 1.0000 4.61054441 7.43322917 2.94098845 + 21 H 1.0000 0.58065542 3.36807348 7.89010723 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.280 gamma= 91.769 + omega= 730.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.280 gamma= 91.769 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515291 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088979564E+03 -0.80268E-06 0.83654E-04 + 20 -0.2088979578E+03 -0.10616E-07 0.40786E-07 + 30 -0.2088979578E+03 -0.85035E-09 0.42648E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088979578E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241995174E+02 ( 0.46708E+00/electron) + hartree energy : 0.4596912817E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5255984924E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007592403E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481851689E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1455279118E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4205253531E+01 ( -0.87609E-01/electron) + V_Coul (planewave) : 0.9193825634E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6797030809E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487031333E+00 + + orbital energies: + 0.6149125E+00 ( 16.733eV) + 0.6012722E+00 ( 16.362eV) + 0.5798039E+00 ( 15.777eV) + 0.5743271E+00 ( 15.628eV) + 0.5535122E+00 ( 15.062eV) + 0.5327740E+00 ( 14.498eV) + 0.5202306E+00 ( 14.156eV) + 0.5161961E+00 ( 14.047eV) + 0.4936690E+00 ( 13.434eV) + 0.4868525E+00 ( 13.248eV) + 0.4671980E+00 ( 12.713eV) + 0.4647554E+00 ( 12.647eV) + 0.4553989E+00 ( 12.392eV) + 0.4268687E+00 ( 11.616eV) + 0.4266546E+00 ( 11.610eV) + 0.4126228E+00 ( 11.228eV) + 0.4122801E+00 ( 11.219eV) + 0.3949023E+00 ( 10.746eV) + 0.3842171E+00 ( 10.455eV) + 0.3605021E+00 ( 9.810eV) + 0.3470719E+00 ( 9.444eV) + 0.3302829E+00 ( 8.988eV) + 0.3246371E+00 ( 8.834eV) + 0.3105402E+00 ( 8.450eV) + 0.3024716E+00 ( 8.231eV) + 0.2896290E+00 ( 7.881eV) + 0.2893864E+00 ( 7.875eV) + 0.2729712E+00 ( 7.428eV) + 0.2525004E+00 ( 6.871eV) + 0.2227335E+00 ( 6.061eV) + 0.1984801E+00 ( 5.401eV) + 0.1950916E+00 ( 5.309eV) + 0.1945331E+00 ( 5.294eV) + 0.1643875E+00 ( 4.473eV) + 0.1632790E+00 ( 4.443eV) + 0.1213439E+00 ( 3.302eV) + -0.6391322E-01 ( -1.739eV) + -0.8134959E-01 ( -2.214eV) + -0.1230371E+00 ( -3.348eV) + -0.1518956E+00 ( -4.133eV) + -0.1615038E+00 ( -4.395eV) + -0.1767474E+00 ( -4.810eV) + -0.1868377E+00 ( -5.084eV) + -0.2389710E+00 ( -6.503eV) + -0.2538897E+00 ( -6.909eV) + -0.2878363E+00 ( -7.832eV) + -0.3131664E+00 ( -8.522eV) + -0.4091658E+00 ( -11.134eV) + + Total PSPW energy : -0.2088979578E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00113 -0.00951 0.00776 ) + 2 Si ( 0.00113 0.00951 -0.00776 ) + 3 Si ( 0.00876 -0.00822 -0.00479 ) + 4 Si ( -0.00876 0.00822 0.00479 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01119 -0.00739 -0.00199 ) + 7 Mg ( 0.01119 0.00739 0.00199 ) + 8 O ( 0.00893 -0.00327 0.00070 ) + 9 O ( -0.00893 0.00327 -0.00070 ) + 10 O ( 0.01309 0.00156 0.00851 ) + 11 O ( -0.01309 -0.00156 -0.00851 ) + 12 O ( 0.00185 -0.00852 0.00318 ) + 13 O ( -0.00185 0.00852 -0.00318 ) + 14 O ( -0.00432 0.00303 0.00889 ) + 15 O ( 0.00432 -0.00303 -0.00889 ) + 16 O ( -0.01009 -0.00018 0.02086 ) + 17 O ( 0.01009 0.00018 -0.02086 ) + 18 O ( 0.02026 -0.02242 -0.02921 ) + 19 O ( -0.02026 0.02242 0.02921 ) + 20 H ( -0.00432 -0.00590 -0.01510 ) + 21 H ( 0.00432 0.00590 0.01510 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.850653E-01 + |F|/nion = 0.405073E-02 + max|Fatom|= 0.420328E-01 ( 2.161eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04986 0.04841 -0.02671 ) + ( 0.07418 0.02139 -0.02826 ) + ( -0.01570 -0.02021 0.09292 ) + =================================================== + |S| = 0.14694E+00 + pressure = 0.547E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04567 + dE/db = 0.02099 + dE/dc = 0.09561 + dE/dalpha = 0.28737 + dE/dbeta = 0.14667 + dE/dgamma = -0.49908 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305568E+01 + main loop : 0.138588E+02 + epilogue : 0.372579E-01 + total : 0.169518E+02 + cputime/step: 0.238945E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.974224E-01 0.167970E-02 + dot products : 0.208573E+01 0.359608E-01 + geodesic : 0.173016E+01 0.298303E-01 + ffm_dgemm : 0.319656E+00 0.551132E-02 + fmf_dgemm : 0.131988E+01 0.227565E-01 + m_diagonalize : 0.309527E-01 0.533667E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204818E+00 0.353134E-02 + local pseudopotentials : 0.448871E-02 0.773915E-04 + non-local pseudopotentials : 0.271875E+01 0.468750E-01 + hartree potentials : 0.946760E-02 0.163235E-03 + ion-ion interaction : 0.183025E+01 0.315561E-01 + structure factors : 0.893400E-01 0.154034E-02 + phase factors : 0.581741E-04 0.100300E-05 + masking and packing : 0.271928E+00 0.468841E-02 + queue fft : 0.264534E+01 0.456092E-01 + queue fft (serial) : 0.144402E+01 0.248968E-01 + queue fft (message passing): 0.979800E+00 0.168931E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:49 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 107 -208.89795783 -9.9D-04 0.31753 0.09812 0.00037 0.00138 8913.7 + ok ok + + Forcing step in negative mode 1 eval=-2.4D+01 grad= 9.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.48 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99946359538924 47.99999999999999 5.3640461075588064E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.223 0.838 > + a2=< -0.080 10.959 0.039 > + a3=< -1.301 0.003 9.961 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.019 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.614 b= 10.960 c= 10.045 + alpha= 89.729 beta= 90.161 gamma= 92.317 + omega= 727.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62446144 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088772188E+03 -0.33436E-03 0.43082E-01 + 20 -0.2088778077E+03 -0.44624E-05 0.17732E-04 + 30 -0.2088778159E+03 -0.66246E-07 0.20042E-06 + 40 -0.2088778160E+03 -0.13369E-08 0.28124E-08 + 50 -0.2088778161E+03 -0.97675E-09 0.43572E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088778161E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2257853631E+02 ( 0.47039E+00/electron) + hartree energy : 0.4606417766E+02 ( 0.95967E+00/electron) + exc-corr energy : -0.5259338102E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2008128209E+03 ( -0.95625E+01/ion) + + kinetic (planewave) : 0.1482962570E+03 ( 0.30895E+01/electron) + V_local (planewave) : -0.1456511372E+03 ( -0.30344E+01/electron) + V_nl (planewave) : -0.4180911672E+01 ( -0.87102E-01/electron) + V_Coul (planewave) : 0.9212835532E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6801402719E+02 ( -0.14170E+01/electron) + Virial Coefficient : -0.8477470925E+00 + + orbital energies: + 0.6155908E+00 ( 16.751eV) + 0.5921189E+00 ( 16.113eV) + 0.5776242E+00 ( 15.718eV) + 0.5692188E+00 ( 15.489eV) + 0.5573493E+00 ( 15.166eV) + 0.5352053E+00 ( 14.564eV) + 0.5233670E+00 ( 14.242eV) + 0.5195317E+00 ( 14.137eV) + 0.4943429E+00 ( 13.452eV) + 0.4877142E+00 ( 13.271eV) + 0.4723066E+00 ( 12.852eV) + 0.4561742E+00 ( 12.413eV) + 0.4547284E+00 ( 12.374eV) + 0.4347225E+00 ( 11.829eV) + 0.4311796E+00 ( 11.733eV) + 0.4136670E+00 ( 11.257eV) + 0.4119065E+00 ( 11.209eV) + 0.3988855E+00 ( 10.854eV) + 0.3841329E+00 ( 10.453eV) + 0.3586578E+00 ( 9.760eV) + 0.3559336E+00 ( 9.686eV) + 0.3378852E+00 ( 9.194eV) + 0.3277895E+00 ( 8.920eV) + 0.3157081E+00 ( 8.591eV) + 0.2976612E+00 ( 8.100eV) + 0.2958684E+00 ( 8.051eV) + 0.2828055E+00 ( 7.696eV) + 0.2799824E+00 ( 7.619eV) + 0.2532037E+00 ( 6.890eV) + 0.2277335E+00 ( 6.197eV) + 0.2054411E+00 ( 5.590eV) + 0.2015419E+00 ( 5.484eV) + 0.1878072E+00 ( 5.111eV) + 0.1734908E+00 ( 4.721eV) + 0.1573661E+00 ( 4.282eV) + 0.1359632E+00 ( 3.700eV) + -0.7478927E-01 ( -2.035eV) + -0.7859390E-01 ( -2.139eV) + -0.1295178E+00 ( -3.524eV) + -0.1509541E+00 ( -4.108eV) + -0.1520333E+00 ( -4.137eV) + -0.1753892E+00 ( -4.773eV) + -0.1826629E+00 ( -4.971eV) + -0.2488372E+00 ( -6.771eV) + -0.2510673E+00 ( -6.832eV) + -0.2819871E+00 ( -7.673eV) + -0.3027916E+00 ( -8.239eV) + -0.4067136E+00 ( -11.067eV) + + Total PSPW energy : -0.2088778161E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306196E+01 + main loop : 0.147932E+02 + epilogue : 0.375359E-01 + total : 0.178927E+02 + cputime/step: 0.154096E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117053E+00 0.121930E-02 + dot products : 0.288647E+01 0.300674E-01 + geodesic : 0.277431E+01 0.288991E-01 + ffm_dgemm : 0.493395E+00 0.513953E-02 + fmf_dgemm : 0.205224E+01 0.213775E-01 + m_diagonalize : 0.476186E-01 0.496027E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338338E+00 0.352436E-02 + local pseudopotentials : 0.580072E-03 0.604242E-05 + non-local pseudopotentials : 0.371230E+01 0.386698E-01 + hartree potentials : 0.140297E-01 0.146143E-03 + ion-ion interaction : 0.147501E+01 0.153647E-01 + structure factors : 0.117626E+00 0.122528E-02 + phase factors : 0.600815E-04 0.625849E-06 + masking and packing : 0.426725E+00 0.444505E-02 + queue fft : 0.433136E+01 0.451183E-01 + queue fft (serial) : 0.237826E+01 0.247735E-01 + queue fft (message passing): 0.159865E+01 0.166526E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:07 2011 <<< + Line search: + step= 0.48 grad=-5.8D-02 hess= 2.1D-01 energy= -208.877816 mode=bracket + new step= 0.14 predicted energy= -208.901979 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995191555706 47.99999999999999 4.8084442937579297E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.569 -0.180 0.832 > + a2=< -0.077 10.964 0.037 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.965 c= 10.049 + alpha= 89.761 beta= 90.246 gamma= 91.928 + omega= 729.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494365 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088769058E+03 -0.17190E-03 0.21902E-01 + 20 -0.2088772044E+03 -0.22757E-05 0.83015E-05 + 30 -0.2088772086E+03 -0.35649E-07 0.10473E-06 + 40 -0.2088772087E+03 -0.82758E-09 0.15099E-08 + 50 -0.2088772087E+03 -0.57015E-09 0.27291E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088772087E+03 ( -0.99465E+01/ion) + total orbital energy: 0.2246782345E+02 ( 0.46808E+00/electron) + hartree energy : 0.4597269241E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5256555280E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007844503E+03 ( -0.95612E+01/ion) + + kinetic (planewave) : 0.1481696686E+03 ( 0.30869E+01/electron) + V_local (planewave) : -0.1454963580E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4173208660E+01 ( -0.86942E-01/electron) + V_Coul (planewave) : 0.9194538481E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6797766336E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8483642188E+00 + + orbital energies: + 0.6144636E+00 ( 16.721eV) + 0.5995746E+00 ( 16.315eV) + 0.5795803E+00 ( 15.771eV) + 0.5732249E+00 ( 15.598eV) + 0.5544109E+00 ( 15.086eV) + 0.5340960E+00 ( 14.534eV) + 0.5210098E+00 ( 14.178eV) + 0.5174204E+00 ( 14.080eV) + 0.4930674E+00 ( 13.417eV) + 0.4867239E+00 ( 13.245eV) + 0.4662399E+00 ( 12.687eV) + 0.4644169E+00 ( 12.638eV) + 0.4552519E+00 ( 12.388eV) + 0.4283102E+00 ( 11.655eV) + 0.4277381E+00 ( 11.639eV) + 0.4137078E+00 ( 11.258eV) + 0.4123306E+00 ( 11.220eV) + 0.3961603E+00 ( 10.780eV) + 0.3845612E+00 ( 10.465eV) + 0.3592799E+00 ( 9.777eV) + 0.3493460E+00 ( 9.506eV) + 0.3330747E+00 ( 9.063eV) + 0.3263807E+00 ( 8.881eV) + 0.3126955E+00 ( 8.509eV) + 0.3008669E+00 ( 8.187eV) + 0.2921387E+00 ( 7.950eV) + 0.2876613E+00 ( 7.828eV) + 0.2749353E+00 ( 7.481eV) + 0.2524624E+00 ( 6.870eV) + 0.2242454E+00 ( 6.102eV) + 0.2007444E+00 ( 5.463eV) + 0.1971213E+00 ( 5.364eV) + 0.1923144E+00 ( 5.233eV) + 0.1654319E+00 ( 4.502eV) + 0.1631747E+00 ( 4.440eV) + 0.1258409E+00 ( 3.424eV) + -0.6716909E-01 ( -1.828eV) + -0.8042613E-01 ( -2.189eV) + -0.1244309E+00 ( -3.386eV) + -0.1522006E+00 ( -4.142eV) + -0.1589071E+00 ( -4.324eV) + -0.1768037E+00 ( -4.811eV) + -0.1862334E+00 ( -5.068eV) + -0.2411442E+00 ( -6.562eV) + -0.2531907E+00 ( -6.890eV) + -0.2862390E+00 ( -7.789eV) + -0.3105685E+00 ( -8.451eV) + -0.4087782E+00 ( -11.124eV) + + Total PSPW energy : -0.2088772087E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306024E+01 + main loop : 0.156173E+02 + epilogue : 0.385749E-01 + total : 0.187161E+02 + cputime/step: 0.162680E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117625E+00 0.122526E-02 + dot products : 0.318380E+01 0.331646E-01 + geodesic : 0.283137E+01 0.294935E-01 + ffm_dgemm : 0.501568E+00 0.522466E-02 + fmf_dgemm : 0.220176E+01 0.229350E-01 + m_diagonalize : 0.484831E-01 0.505033E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338060E+00 0.352145E-02 + local pseudopotentials : 0.595093E-03 0.619888E-05 + non-local pseudopotentials : 0.422818E+01 0.440435E-01 + hartree potentials : 0.150135E-01 0.156390E-03 + ion-ion interaction : 0.147804E+01 0.153963E-01 + structure factors : 0.125065E+00 0.130276E-02 + phase factors : 0.817776E-04 0.851850E-06 + masking and packing : 0.435290E+00 0.453427E-02 + queue fft : 0.444644E+01 0.463171E-01 + queue fft (serial) : 0.238133E+01 0.248055E-01 + queue fft (message passing): 0.167910E+01 0.174907E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.167 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.272 gamma= 91.809 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509992 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088915310E+03 -0.20240E-04 0.21454E-02 + 20 -0.2088915663E+03 -0.27028E-06 0.11477E-05 + 30 -0.2088915668E+03 -0.42403E-08 0.13052E-07 + 40 -0.2088915669E+03 -0.91239E-09 0.81196E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088915669E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243139972E+02 ( 0.46732E+00/electron) + hartree energy : 0.4596786152E+02 ( 0.95766E+00/electron) + exc-corr energy : -0.5256097954E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007658740E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481760019E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455155618E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4193014925E+01 ( -0.87354E-01/electron) + V_Coul (planewave) : 0.9193572303E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6797174844E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486165139E+00 + + orbital energies: + 0.6148459E+00 ( 16.731eV) + 0.6010046E+00 ( 16.354eV) + 0.5798107E+00 ( 15.778eV) + 0.5739674E+00 ( 15.619eV) + 0.5536621E+00 ( 15.066eV) + 0.5328216E+00 ( 14.499eV) + 0.5203660E+00 ( 14.160eV) + 0.5163281E+00 ( 14.050eV) + 0.4933557E+00 ( 13.425eV) + 0.4867544E+00 ( 13.245eV) + 0.4666293E+00 ( 12.698eV) + 0.4650423E+00 ( 12.655eV) + 0.4553714E+00 ( 12.391eV) + 0.4272073E+00 ( 11.625eV) + 0.4269126E+00 ( 11.617eV) + 0.4127748E+00 ( 11.232eV) + 0.4125375E+00 ( 11.226eV) + 0.3952961E+00 ( 10.757eV) + 0.3843739E+00 ( 10.459eV) + 0.3602359E+00 ( 9.803eV) + 0.3476892E+00 ( 9.461eV) + 0.3307816E+00 ( 9.001eV) + 0.3252615E+00 ( 8.851eV) + 0.3112251E+00 ( 8.469eV) + 0.3021891E+00 ( 8.223eV) + 0.2900574E+00 ( 7.893eV) + 0.2890290E+00 ( 7.865eV) + 0.2735478E+00 ( 7.444eV) + 0.2524901E+00 ( 6.871eV) + 0.2231433E+00 ( 6.072eV) + 0.1990531E+00 ( 5.417eV) + 0.1955665E+00 ( 5.322eV) + 0.1939736E+00 ( 5.278eV) + 0.1641303E+00 ( 4.466eV) + 0.1637480E+00 ( 4.456eV) + 0.1224788E+00 ( 3.333eV) + -0.6475257E-01 ( -1.762eV) + -0.8110716E-01 ( -2.207eV) + -0.1233728E+00 ( -3.357eV) + -0.1520278E+00 ( -4.137eV) + -0.1608545E+00 ( -4.377eV) + -0.1768370E+00 ( -4.812eV) + -0.1867459E+00 ( -5.082eV) + -0.2394811E+00 ( -6.517eV) + -0.2537015E+00 ( -6.904eV) + -0.2874024E+00 ( -7.821eV) + -0.3125716E+00 ( -8.506eV) + -0.4091077E+00 ( -11.132eV) + + Total PSPW energy : -0.2088915669E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304494E+01 + main loop : 0.125894E+02 + epilogue : 0.365670E-01 + total : 0.156709E+02 + cputime/step: 0.165650E+00 ( 76 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.944200E-01 0.124237E-02 + dot products : 0.255217E+01 0.335811E-01 + geodesic : 0.235604E+01 0.310006E-01 + ffm_dgemm : 0.420321E+00 0.553054E-02 + fmf_dgemm : 0.181161E+01 0.238370E-01 + m_diagonalize : 0.399756E-01 0.525995E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267816E+00 0.352389E-02 + local pseudopotentials : 0.566006E-03 0.744744E-05 + non-local pseudopotentials : 0.334041E+01 0.439527E-01 + hartree potentials : 0.127666E-01 0.167982E-03 + ion-ion interaction : 0.117945E+01 0.155191E-01 + structure factors : 0.100020E+00 0.131605E-02 + phase factors : 0.660419E-04 0.868973E-06 + masking and packing : 0.349063E+00 0.459294E-02 + queue fft : 0.352007E+01 0.463166E-01 + queue fft (serial) : 0.188684E+01 0.248269E-01 + queue fft (message passing): 0.133384E+01 0.175505E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.158 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.778 beta= 90.289 gamma= 91.730 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520635 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088977474E+03 -0.93070E-05 0.95603E-03 + 20 -0.2088977631E+03 -0.10951E-06 0.47772E-06 + 30 -0.2088977633E+03 -0.17955E-08 0.48787E-08 + 40 -0.2088977633E+03 -0.85655E-09 0.15902E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088977633E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2240946963E+02 ( 0.46686E+00/electron) + hartree energy : 0.4596443929E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5255729518E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007524774E+03 ( -0.95596E+01/ion) + + kinetic (planewave) : 0.1481755271E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455222249E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4205732214E+01 ( -0.87619E-01/electron) + V_Coul (planewave) : 0.9192887858E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796697893E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487640296E+00 + + orbital energies: + 0.6150707E+00 ( 16.737eV) + 0.6016646E+00 ( 16.372eV) + 0.5798965E+00 ( 15.780eV) + 0.5746426E+00 ( 15.637eV) + 0.5532686E+00 ( 15.055eV) + 0.5326148E+00 ( 14.493eV) + 0.5201189E+00 ( 14.153eV) + 0.5159339E+00 ( 14.039eV) + 0.4939141E+00 ( 13.440eV) + 0.4868925E+00 ( 13.249eV) + 0.4678477E+00 ( 12.731eV) + 0.4645388E+00 ( 12.641eV) + 0.4553981E+00 ( 12.392eV) + 0.4265128E+00 ( 11.606eV) + 0.4264161E+00 ( 11.603eV) + 0.4126856E+00 ( 11.230eV) + 0.4118605E+00 ( 11.207eV) + 0.3945972E+00 ( 10.738eV) + 0.3840932E+00 ( 10.452eV) + 0.3607205E+00 ( 9.816eV) + 0.3466842E+00 ( 9.434eV) + 0.3299163E+00 ( 8.978eV) + 0.3239711E+00 ( 8.816eV) + 0.3100534E+00 ( 8.437eV) + 0.3028614E+00 ( 8.241eV) + 0.2901869E+00 ( 7.896eV) + 0.2888251E+00 ( 7.859eV) + 0.2726096E+00 ( 7.418eV) + 0.2524824E+00 ( 6.870eV) + 0.2223410E+00 ( 6.050eV) + 0.1979930E+00 ( 5.388eV) + 0.1950106E+00 ( 5.307eV) + 0.1945465E+00 ( 5.294eV) + 0.1646212E+00 ( 4.480eV) + 0.1629473E+00 ( 4.434eV) + 0.1202588E+00 ( 3.272eV) + -0.6314920E-01 ( -1.718eV) + -0.8163179E-01 ( -2.221eV) + -0.1227928E+00 ( -3.341eV) + -0.1518575E+00 ( -4.132eV) + -0.1622065E+00 ( -4.414eV) + -0.1767176E+00 ( -4.809eV) + -0.1869351E+00 ( -5.087eV) + -0.2385707E+00 ( -6.492eV) + -0.2540954E+00 ( -6.914eV) + -0.2882322E+00 ( -7.843eV) + -0.3138116E+00 ( -8.539eV) + -0.4092611E+00 ( -11.137eV) + + Total PSPW energy : -0.2088977633E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304636E+01 + main loop : 0.122510E+02 + epilogue : 0.362129E-01 + total : 0.153336E+02 + cputime/step: 0.163347E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.931489E-01 0.124199E-02 + dot products : 0.244894E+01 0.326525E-01 + geodesic : 0.226637E+01 0.302182E-01 + ffm_dgemm : 0.395555E+00 0.527407E-02 + fmf_dgemm : 0.172681E+01 0.230241E-01 + m_diagonalize : 0.378757E-01 0.505009E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264062E+00 0.352082E-02 + local pseudopotentials : 0.588179E-03 0.784238E-05 + non-local pseudopotentials : 0.322468E+01 0.429958E-01 + hartree potentials : 0.119047E-01 0.158730E-03 + ion-ion interaction : 0.118138E+01 0.157517E-01 + structure factors : 0.976677E-01 0.130224E-02 + phase factors : 0.679493E-04 0.905991E-06 + masking and packing : 0.344942E+00 0.459923E-02 + queue fft : 0.349110E+01 0.465480E-01 + queue fft (serial) : 0.186804E+01 0.249072E-01 + queue fft (message passing): 0.132216E+01 0.176288E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984277556078 47.99999999999998 1.5722443922072671E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.167 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.272 gamma= 91.809 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509992 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088915677E+03 -0.81009E-05 0.94187E-03 + 20 -0.2088915813E+03 -0.94152E-07 0.41446E-06 + 30 -0.2088915815E+03 -0.14751E-08 0.41912E-08 + 40 -0.2088915815E+03 -0.68829E-09 0.13747E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088915815E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243149253E+02 ( 0.46732E+00/electron) + hartree energy : 0.4596933430E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5256100070E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007645229E+03 ( -0.95602E+01/ion) + + kinetic (planewave) : 0.1481761607E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455184282E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4193124823E+01 ( -0.87357E-01/electron) + V_Coul (planewave) : 0.9193866859E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6797178381E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486160499E+00 + + orbital energies: + 0.6148518E+00 ( 16.731eV) + 0.6010050E+00 ( 16.354eV) + 0.5798040E+00 ( 15.777eV) + 0.5739624E+00 ( 15.618eV) + 0.5536629E+00 ( 15.066eV) + 0.5328192E+00 ( 14.499eV) + 0.5203816E+00 ( 14.160eV) + 0.5163444E+00 ( 14.051eV) + 0.4933646E+00 ( 13.425eV) + 0.4867562E+00 ( 13.245eV) + 0.4666289E+00 ( 12.698eV) + 0.4650467E+00 ( 12.655eV) + 0.4553641E+00 ( 12.391eV) + 0.4272060E+00 ( 11.625eV) + 0.4269051E+00 ( 11.617eV) + 0.4127833E+00 ( 11.232eV) + 0.4125473E+00 ( 11.226eV) + 0.3952971E+00 ( 10.757eV) + 0.3843726E+00 ( 10.459eV) + 0.3602393E+00 ( 9.803eV) + 0.3476879E+00 ( 9.461eV) + 0.3307815E+00 ( 9.001eV) + 0.3252629E+00 ( 8.851eV) + 0.3112250E+00 ( 8.469eV) + 0.3021873E+00 ( 8.223eV) + 0.2900609E+00 ( 7.893eV) + 0.2890240E+00 ( 7.865eV) + 0.2735423E+00 ( 7.444eV) + 0.2524913E+00 ( 6.871eV) + 0.2231358E+00 ( 6.072eV) + 0.1990632E+00 ( 5.417eV) + 0.1955601E+00 ( 5.322eV) + 0.1939767E+00 ( 5.278eV) + 0.1641271E+00 ( 4.466eV) + 0.1637513E+00 ( 4.456eV) + 0.1224813E+00 ( 3.333eV) + -0.6476071E-01 ( -1.762eV) + -0.8109594E-01 ( -2.207eV) + -0.1233684E+00 ( -3.357eV) + -0.1520293E+00 ( -4.137eV) + -0.1608596E+00 ( -4.377eV) + -0.1768334E+00 ( -4.812eV) + -0.1867424E+00 ( -5.082eV) + -0.2394831E+00 ( -6.517eV) + -0.2537029E+00 ( -6.904eV) + -0.2874036E+00 ( -7.821eV) + -0.3125686E+00 ( -8.505eV) + -0.4091069E+00 ( -11.132eV) + + Total PSPW energy : -0.2088915815E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307795E+01 + main loop : 0.122653E+02 + epilogue : 0.378668E-01 + total : 0.153811E+02 + cputime/step: 0.163537E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.926211E-01 0.123495E-02 + dot products : 0.248039E+01 0.330719E-01 + geodesic : 0.214366E+01 0.285822E-01 + ffm_dgemm : 0.393674E+00 0.524899E-02 + fmf_dgemm : 0.172003E+01 0.229338E-01 + m_diagonalize : 0.379303E-01 0.505737E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264257E+00 0.352343E-02 + local pseudopotentials : 0.584841E-03 0.779788E-05 + non-local pseudopotentials : 0.335148E+01 0.446864E-01 + hartree potentials : 0.120463E-01 0.160618E-03 + ion-ion interaction : 0.118006E+01 0.157342E-01 + structure factors : 0.993242E-01 0.132432E-02 + phase factors : 0.681877E-04 0.909170E-06 + masking and packing : 0.339157E+00 0.452209E-02 + queue fft : 0.345970E+01 0.461294E-01 + queue fft (serial) : 0.186042E+01 0.248057E-01 + queue fft (message passing): 0.130493E+01 0.173991E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:12 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.167 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.272 gamma= 91.809 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509992 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088916104E+03 -0.16125E-07 0.36333E-05 + 20 -0.2088916104E+03 -0.94735E-09 0.93632E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088916104E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243168177E+02 ( 0.46733E+00/electron) + hartree energy : 0.4597228398E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5256104055E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007618188E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481764650E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455241576E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4193342368E+01 ( -0.87361E-01/electron) + V_Coul (planewave) : 0.9194456796E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6797185117E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486150835E+00 + + orbital energies: + 0.6148635E+00 ( 16.731eV) + 0.6010058E+00 ( 16.354eV) + 0.5797903E+00 ( 15.777eV) + 0.5739521E+00 ( 15.618eV) + 0.5536645E+00 ( 15.066eV) + 0.5328144E+00 ( 14.499eV) + 0.5204128E+00 ( 14.161eV) + 0.5163769E+00 ( 14.051eV) + 0.4933826E+00 ( 13.426eV) + 0.4867599E+00 ( 13.246eV) + 0.4666280E+00 ( 12.698eV) + 0.4650559E+00 ( 12.655eV) + 0.4553491E+00 ( 12.391eV) + 0.4272031E+00 ( 11.625eV) + 0.4268900E+00 ( 11.616eV) + 0.4128000E+00 ( 11.233eV) + 0.4125667E+00 ( 11.227eV) + 0.3952990E+00 ( 10.757eV) + 0.3843697E+00 ( 10.459eV) + 0.3602457E+00 ( 9.803eV) + 0.3476851E+00 ( 9.461eV) + 0.3307816E+00 ( 9.001eV) + 0.3252658E+00 ( 8.851eV) + 0.3112241E+00 ( 8.469eV) + 0.3021837E+00 ( 8.223eV) + 0.2900684E+00 ( 7.893eV) + 0.2890145E+00 ( 7.865eV) + 0.2735315E+00 ( 7.443eV) + 0.2524944E+00 ( 6.871eV) + 0.2231207E+00 ( 6.071eV) + 0.1990838E+00 ( 5.417eV) + 0.1955472E+00 ( 5.321eV) + 0.1939832E+00 ( 5.279eV) + 0.1641212E+00 ( 4.466eV) + 0.1637587E+00 ( 4.456eV) + 0.1224868E+00 ( 3.333eV) + -0.6477690E-01 ( -1.763eV) + -0.8107347E-01 ( -2.206eV) + -0.1233599E+00 ( -3.357eV) + -0.1520327E+00 ( -4.137eV) + -0.1608708E+00 ( -4.378eV) + -0.1768254E+00 ( -4.812eV) + -0.1867351E+00 ( -5.081eV) + -0.2394873E+00 ( -6.517eV) + -0.2537045E+00 ( -6.904eV) + -0.2874062E+00 ( -7.821eV) + -0.3125627E+00 ( -8.505eV) + -0.4091048E+00 ( -11.132eV) + + Total PSPW energy : -0.2088916104E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222869E+00 + main loop : 0.616264E+01 + epilogue : 0.375791E-01 + total : 0.642309E+01 + cputime/step: 0.162175E+00 ( 38 evalulations, 17 linesearches) + + +Time spent doing total step + FFTs : 0.472624E-01 0.124375E-02 + dot products : 0.119444E+01 0.314326E-01 + geodesic : 0.113369E+01 0.298339E-01 + ffm_dgemm : 0.209013E+00 0.550034E-02 + fmf_dgemm : 0.889073E+00 0.233967E-01 + m_diagonalize : 0.200932E-01 0.528768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.134031E+00 0.352713E-02 + local pseudopotentials : 0.568867E-03 0.149702E-04 + non-local pseudopotentials : 0.158006E+01 0.415805E-01 + hartree potentials : 0.619984E-02 0.163154E-03 + ion-ion interaction : 0.590075E+00 0.155283E-01 + structure factors : 0.481198E-01 0.126631E-02 + phase factors : 0.679493E-04 0.178814E-05 + masking and packing : 0.175684E+00 0.462326E-02 + queue fft : 0.172973E+01 0.455191E-01 + queue fft (serial) : 0.940701E+00 0.247553E-01 + queue fft (message passing): 0.644803E+00 0.169685E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:18 2011 <<< +warning: line search wanted E= -208.901979 found E= -208.877209 Giving up search, set alpha= 0.02 + + -------- + Step 108 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06328199 5.29051788 3.28908229 + 2 Si 14.0000 4.12738350 5.50852928 7.54224477 + 3 Si 14.0000 1.07527722 9.77430390 4.38968094 + 4 Si 14.0000 4.11538827 1.02474325 6.44164611 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82754175 7.68673046 8.98001565 + 7 Mg 12.0000 4.36312374 3.11231669 1.85131141 + 8 O 8.0000 0.97216568 8.22044950 1.86995238 + 9 O 8.0000 4.21849981 2.57859765 8.96137467 + 10 O 8.0000 3.58167862 6.71915226 4.33617635 + 11 O 8.0000 1.60898687 4.07989489 6.49515071 + 12 O 8.0000 1.60449145 4.45270548 0.42900457 + 13 O 8.0000 3.58617404 6.34634167 10.40232248 + 14 O 8.0000 1.71465539 1.37595476 2.72206692 + 15 O 8.0000 3.47601010 9.42309240 8.10926014 + 16 O 8.0000 4.52694813 10.39494397 3.92817931 + 17 O 8.0000 0.66371736 0.40410318 6.90314775 + 18 O 8.0000 -0.04111980 7.32965414 5.87078441 + 19 O 8.0000 5.23178530 3.46939301 4.96054265 + 20 H 1.0000 4.60470294 7.42227710 2.92957956 + 21 H 1.0000 0.58596255 3.37677006 7.90174749 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.164 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + a= 6.627 b= 10.966 c= 10.050 + alpha= 89.773 beta= 90.276 gamma= 91.789 + omega= 730.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.164 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.966 c= 10.050 + alpha= 89.773 beta= 90.276 gamma= 91.789 + omega= 730.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1679 waves 1679 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512636 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088942971E+03 -0.68581E-06 0.64683E-04 + 20 -0.2088942983E+03 -0.83265E-08 0.37020E-07 + 30 -0.2088942983E+03 -0.68205E-09 0.30288E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088942983E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2242575692E+02 ( 0.46720E+00/electron) + hartree energy : 0.4596805797E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5256030562E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007625765E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481786049E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455204667E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4197612351E+01 ( -0.87450E-01/electron) + V_Coul (planewave) : 0.9193611594E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6797088490E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486572543E+00 + + orbital energies: + 0.6147575E+00 ( 16.729eV) + 0.6010011E+00 ( 16.354eV) + 0.5798676E+00 ( 15.779eV) + 0.5742317E+00 ( 15.626eV) + 0.5535047E+00 ( 15.062eV) + 0.5328433E+00 ( 14.500eV) + 0.5203101E+00 ( 14.158eV) + 0.5162577E+00 ( 14.048eV) + 0.4935156E+00 ( 13.429eV) + 0.4867981E+00 ( 13.247eV) + 0.4669651E+00 ( 12.707eV) + 0.4648246E+00 ( 12.649eV) + 0.4553987E+00 ( 12.392eV) + 0.4269970E+00 ( 11.619eV) + 0.4267563E+00 ( 11.613eV) + 0.4125365E+00 ( 11.226eV) + 0.4125349E+00 ( 11.226eV) + 0.3951569E+00 ( 10.753eV) + 0.3843349E+00 ( 10.458eV) + 0.3603589E+00 ( 9.806eV) + 0.3474501E+00 ( 9.455eV) + 0.3305177E+00 ( 8.994eV) + 0.3249814E+00 ( 8.843eV) + 0.3109040E+00 ( 8.460eV) + 0.3023432E+00 ( 8.227eV) + 0.2897659E+00 ( 7.885eV) + 0.2893353E+00 ( 7.873eV) + 0.2733245E+00 ( 7.438eV) + 0.2525106E+00 ( 6.871eV) + 0.2229313E+00 ( 6.066eV) + 0.1987502E+00 ( 5.408eV) + 0.1953729E+00 ( 5.316eV) + 0.1942432E+00 ( 5.286eV) + 0.1642510E+00 ( 4.470eV) + 0.1635614E+00 ( 4.451eV) + 0.1218694E+00 ( 3.316eV) + -0.6432827E-01 ( -1.750eV) + -0.8124345E-01 ( -2.211eV) + -0.1232068E+00 ( -3.353eV) + -0.1519805E+00 ( -4.136eV) + -0.1612020E+00 ( -4.387eV) + -0.1767903E+00 ( -4.811eV) + -0.1867957E+00 ( -5.083eV) + -0.2392189E+00 ( -6.510eV) + -0.2537836E+00 ( -6.906eV) + -0.2876201E+00 ( -7.827eV) + -0.3128802E+00 ( -8.514eV) + -0.4091350E+00 ( -11.133eV) + + Total PSPW energy : -0.2088942983E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00096 -0.00849 0.00723 ) + 2 Si ( 0.00096 0.00849 -0.00723 ) + 3 Si ( 0.00867 -0.00728 -0.00533 ) + 4 Si ( -0.00867 0.00728 0.00533 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01106 -0.00689 -0.00198 ) + 7 Mg ( 0.01106 0.00689 0.00198 ) + 8 O ( 0.00870 -0.00442 0.00167 ) + 9 O ( -0.00870 0.00442 -0.00167 ) + 10 O ( 0.01318 0.00023 0.00900 ) + 11 O ( -0.01318 -0.00023 -0.00900 ) + 12 O ( 0.00090 -0.01278 0.00579 ) + 13 O ( -0.00090 0.01278 -0.00579 ) + 14 O ( -0.00447 0.00353 0.00918 ) + 15 O ( 0.00447 -0.00353 -0.00918 ) + 16 O ( -0.00952 0.00136 0.01909 ) + 17 O ( 0.00952 -0.00136 -0.01909 ) + 18 O ( 0.01869 -0.02591 -0.02577 ) + 19 O ( -0.01869 0.02591 0.02577 ) + 20 H ( -0.00432 -0.00583 -0.01484 ) + 21 H ( 0.00432 0.00583 0.01484 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.841072E-01 + |F|/nion = 0.400510E-02 + max|Fatom|= 0.410427E-01 ( 2.111eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05105 0.04819 -0.02776 ) + ( 0.07365 0.02203 -0.02888 ) + ( -0.01717 -0.02083 0.09285 ) + =================================================== + |S| = 0.14763E+00 + pressure = 0.553E-01 au + = 0.163E+02 Mbar + = 0.163E+04 GPa + = 0.161E+08 atm + + + dE/da = 0.04665 + dE/db = 0.02162 + dE/dc = 0.09568 + dE/dalpha = 0.29390 + dE/dbeta = 0.15731 + dE/dgamma = -0.49585 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304348E+01 + main loop : 0.143186E+02 + epilogue : 0.360370E-01 + total : 0.173981E+02 + cputime/step: 0.242688E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.100748E+00 0.170759E-02 + dot products : 0.222339E+01 0.376846E-01 + geodesic : 0.178775E+01 0.303009E-01 + ffm_dgemm : 0.321365E+00 0.544687E-02 + fmf_dgemm : 0.134366E+01 0.227739E-01 + m_diagonalize : 0.309017E-01 0.523757E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208024E+00 0.352583E-02 + local pseudopotentials : 0.446081E-02 0.756070E-04 + non-local pseudopotentials : 0.289076E+01 0.489960E-01 + hartree potentials : 0.976920E-02 0.165580E-03 + ion-ion interaction : 0.183014E+01 0.310194E-01 + structure factors : 0.928164E-01 0.157316E-02 + phase factors : 0.669956E-04 0.113552E-05 + masking and packing : 0.284487E+00 0.482181E-02 + queue fft : 0.275925E+01 0.467670E-01 + queue fft (serial) : 0.147103E+01 0.249327E-01 + queue fft (message passing): 0.104801E+01 0.177630E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 108 -208.89429828 3.7D-03 0.28644 0.09799 0.00040 0.00220 9020.5 + ok + + Forcing step in negative mode 1 eval=-2.5D+01 grad= 9.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.35 + Restricting overall step due to uphill motion. alpha= 0.17 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979234998072 48.00000000000000 2.0765001928424454E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.191 0.833 > + a2=< -0.077 10.963 0.038 > + a3=< -1.304 0.000 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.016 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.621 b= 10.963 c= 10.048 + alpha= 89.753 beta= 90.225 gamma= 92.032 + omega= 729.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483520 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088819777E+03 -0.85948E-04 0.11182E-01 + 20 -0.2088821265E+03 -0.11101E-05 0.44629E-05 + 30 -0.2088821286E+03 -0.16858E-07 0.52400E-07 + 40 -0.2088821286E+03 -0.75251E-09 0.59014E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088821286E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2249694758E+02 ( 0.46869E+00/electron) + hartree energy : 0.4601084333E+02 ( 0.95856E+00/electron) + exc-corr energy : -0.5257182247E+02 ( -0.10952E+01/electron) + ion-ion energy : -0.2007823424E+03 ( -0.95611E+01/ion) + + kinetic (planewave) : 0.1482055993E+03 ( 0.30876E+01/electron) + V_local (planewave) : -0.1455636060E+03 ( -0.30326E+01/electron) + V_nl (planewave) : -0.4180800373E+01 ( -0.87100E-01/electron) + V_Coul (planewave) : 0.9202168666E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6798593200E+02 ( -0.14164E+01/electron) + Virial Coefficient : -0.8482044693E+00 + + orbital energies: + 0.6147255E+00 ( 16.728eV) + 0.5967110E+00 ( 16.237eV) + 0.5789787E+00 ( 15.755eV) + 0.5717464E+00 ( 15.558eV) + 0.5552065E+00 ( 15.108eV) + 0.5344417E+00 ( 14.543eV) + 0.5219326E+00 ( 14.203eV) + 0.5181030E+00 ( 14.098eV) + 0.4932744E+00 ( 13.423eV) + 0.4867589E+00 ( 13.245eV) + 0.4677710E+00 ( 12.729eV) + 0.4613189E+00 ( 12.553eV) + 0.4549537E+00 ( 12.380eV) + 0.4292692E+00 ( 11.681eV) + 0.4290290E+00 ( 11.675eV) + 0.4139169E+00 ( 11.263eV) + 0.4121300E+00 ( 11.215eV) + 0.3969367E+00 ( 10.801eV) + 0.3842980E+00 ( 10.457eV) + 0.3580254E+00 ( 9.742eV) + 0.3519711E+00 ( 9.578eV) + 0.3354464E+00 ( 9.128eV) + 0.3266680E+00 ( 8.889eV) + 0.3134646E+00 ( 8.530eV) + 0.2991617E+00 ( 8.141eV) + 0.2940545E+00 ( 8.002eV) + 0.2858356E+00 ( 7.778eV) + 0.2766032E+00 ( 7.527eV) + 0.2526226E+00 ( 6.874eV) + 0.2251671E+00 ( 6.127eV) + 0.2026912E+00 ( 5.516eV) + 0.1986346E+00 ( 5.405eV) + 0.1904561E+00 ( 5.183eV) + 0.1678726E+00 ( 4.568eV) + 0.1614563E+00 ( 4.393eV) + 0.1296849E+00 ( 3.529eV) + -0.7007493E-01 ( -1.907eV) + -0.7952974E-01 ( -2.164eV) + -0.1261453E+00 ( -3.433eV) + -0.1522212E+00 ( -4.142eV) + -0.1567368E+00 ( -4.265eV) + -0.1763426E+00 ( -4.799eV) + -0.1852158E+00 ( -5.040eV) + -0.2434270E+00 ( -6.624eV) + -0.2524061E+00 ( -6.868eV) + -0.2848380E+00 ( -7.751eV) + -0.3078234E+00 ( -8.376eV) + -0.4080834E+00 ( -11.105eV) + + Total PSPW energy : -0.2088821286E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305922E+01 + main loop : 0.135546E+02 + epilogue : 0.355060E-01 + total : 0.166493E+02 + cputime/step: 0.159466E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104669E+00 0.123140E-02 + dot products : 0.268681E+01 0.316095E-01 + geodesic : 0.256647E+01 0.301937E-01 + ffm_dgemm : 0.466682E+00 0.549038E-02 + fmf_dgemm : 0.201263E+01 0.236780E-01 + m_diagonalize : 0.444112E-01 0.522484E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299473E+00 0.352322E-02 + local pseudopotentials : 0.584841E-03 0.688048E-05 + non-local pseudopotentials : 0.350621E+01 0.412496E-01 + hartree potentials : 0.134971E-01 0.158790E-03 + ion-ion interaction : 0.118026E+01 0.138854E-01 + structure factors : 0.102255E+00 0.120300E-02 + phase factors : 0.658035E-04 0.774159E-06 + masking and packing : 0.393203E+00 0.462592E-02 + queue fft : 0.394178E+01 0.463738E-01 + queue fft (serial) : 0.210973E+01 0.248203E-01 + queue fft (message passing): 0.149078E+01 0.175386E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:53 2011 <<< + Line search: + step= 0.17 grad=-7.7D-02 hess= 8.5D-01 energy= -208.882129 mode=bracket + new step= 0.05 predicted energy= -208.896068 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.171 0.830 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.966 c= 10.050 + alpha= 89.768 beta= 90.262 gamma= 91.853 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62504820 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088779697E+03 -0.48699E-04 0.60878E-02 + 20 -0.2088780531E+03 -0.61587E-06 0.23215E-05 + 30 -0.2088780542E+03 -0.96470E-08 0.29429E-07 + 40 -0.2088780542E+03 -0.80657E-09 0.28038E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088780542E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2244630595E+02 ( 0.46763E+00/electron) + hartree energy : 0.4596545171E+02 ( 0.95761E+00/electron) + exc-corr energy : -0.5256046802E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007694873E+03 ( -0.95605E+01/ion) + + kinetic (planewave) : 0.1481512409E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1454894490E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4175342490E+01 ( -0.86986E-01/electron) + V_Coul (planewave) : 0.9193090341E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6797104685E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8484905977E+00 + + orbital energies: + 0.6145544E+00 ( 16.723eV) + 0.6005597E+00 ( 16.342eV) + 0.5797942E+00 ( 15.777eV) + 0.5736725E+00 ( 15.611eV) + 0.5539563E+00 ( 15.074eV) + 0.5335516E+00 ( 14.519eV) + 0.5207133E+00 ( 14.169eV) + 0.5168692E+00 ( 14.065eV) + 0.4932080E+00 ( 13.421eV) + 0.4866657E+00 ( 13.243eV) + 0.4656278E+00 ( 12.670eV) + 0.4655938E+00 ( 12.670eV) + 0.4553061E+00 ( 12.390eV) + 0.4277530E+00 ( 11.640eV) + 0.4270353E+00 ( 11.620eV) + 0.4131935E+00 ( 11.244eV) + 0.4124482E+00 ( 11.223eV) + 0.3956314E+00 ( 10.766eV) + 0.3843862E+00 ( 10.460eV) + 0.3597539E+00 ( 9.789eV) + 0.3483993E+00 ( 9.481eV) + 0.3318415E+00 ( 9.030eV) + 0.3259190E+00 ( 8.869eV) + 0.3118687E+00 ( 8.486eV) + 0.3015534E+00 ( 8.206eV) + 0.2909894E+00 ( 7.918eV) + 0.2885328E+00 ( 7.851eV) + 0.2741791E+00 ( 7.461eV) + 0.2524346E+00 ( 6.869eV) + 0.2235444E+00 ( 6.083eV) + 0.1998593E+00 ( 5.438eV) + 0.1962605E+00 ( 5.341eV) + 0.1932471E+00 ( 5.259eV) + 0.1646242E+00 ( 4.480eV) + 0.1636742E+00 ( 4.454eV) + 0.1239843E+00 ( 3.374eV) + -0.6596196E-01 ( -1.795eV) + -0.8080395E-01 ( -2.199eV) + -0.1239200E+00 ( -3.372eV) + -0.1522620E+00 ( -4.143eV) + -0.1601569E+00 ( -4.358eV) + -0.1768748E+00 ( -4.813eV) + -0.1866136E+00 ( -5.078eV) + -0.2402806E+00 ( -6.538eV) + -0.2534884E+00 ( -6.898eV) + -0.2869488E+00 ( -7.808eV) + -0.3117290E+00 ( -8.483eV) + -0.4089926E+00 ( -11.129eV) + + Total PSPW energy : -0.2088780542E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305307E+01 + main loop : 0.129563E+02 + epilogue : 0.365791E-01 + total : 0.160459E+02 + cputime/step: 0.156100E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101905E+00 0.122777E-02 + dot products : 0.267431E+01 0.322206E-01 + geodesic : 0.238913E+01 0.287847E-01 + ffm_dgemm : 0.440098E+00 0.530239E-02 + fmf_dgemm : 0.176680E+01 0.212867E-01 + m_diagonalize : 0.427999E-01 0.515662E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292650E+00 0.352591E-02 + local pseudopotentials : 0.594854E-03 0.716692E-05 + non-local pseudopotentials : 0.336762E+01 0.405737E-01 + hartree potentials : 0.128992E-01 0.155412E-03 + ion-ion interaction : 0.117964E+01 0.142125E-01 + structure factors : 0.101453E+00 0.122232E-02 + phase factors : 0.579357E-04 0.698021E-06 + masking and packing : 0.375602E+00 0.452532E-02 + queue fft : 0.376627E+01 0.453768E-01 + queue fft (serial) : 0.204303E+01 0.246148E-01 + queue fft (message passing): 0.140319E+01 0.169059E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.166 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.966 c= 10.050 + alpha= 89.772 beta= 90.273 gamma= 91.805 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1678 waves 1678 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62510671 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088914526E+03 -0.45913E-05 0.46049E-03 + 20 -0.2088914608E+03 -0.63964E-07 0.28030E-06 + 30 -0.2088914610E+03 -0.99148E-09 0.32514E-08 + 40 -0.2088914610E+03 -0.78830E-09 0.30086E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088914610E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2243028777E+02 ( 0.46730E+00/electron) + hartree energy : 0.4596802594E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5256059508E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007643780E+03 ( -0.95602E+01/ion) + + kinetic (planewave) : 0.1481741114E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455159583E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4192666878E+01 ( -0.87347E-01/electron) + V_Coul (planewave) : 0.9193605187E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6797125027E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8486220868E+00 + + orbital energies: + 0.6148436E+00 ( 16.731eV) + 0.6010100E+00 ( 16.354eV) + 0.5798116E+00 ( 15.778eV) + 0.5739650E+00 ( 15.619eV) + 0.5536457E+00 ( 15.066eV) + 0.5328034E+00 ( 14.498eV) + 0.5203776E+00 ( 14.160eV) + 0.5163143E+00 ( 14.050eV) + 0.4933683E+00 ( 13.425eV) + 0.4867421E+00 ( 13.245eV) + 0.4666431E+00 ( 12.698eV) + 0.4650238E+00 ( 12.654eV) + 0.4553674E+00 ( 12.391eV) + 0.4271791E+00 ( 11.624eV) + 0.4268737E+00 ( 11.616eV) + 0.4127412E+00 ( 11.231eV) + 0.4125397E+00 ( 11.226eV) + 0.3952647E+00 ( 10.756eV) + 0.3843502E+00 ( 10.459eV) + 0.3602374E+00 ( 9.803eV) + 0.3476678E+00 ( 9.461eV) + 0.3307588E+00 ( 9.000eV) + 0.3252365E+00 ( 8.850eV) + 0.3111720E+00 ( 8.467eV) + 0.3022011E+00 ( 8.223eV) + 0.2900300E+00 ( 7.892eV) + 0.2890501E+00 ( 7.866eV) + 0.2735289E+00 ( 7.443eV) + 0.2524861E+00 ( 6.871eV) + 0.2231071E+00 ( 6.071eV) + 0.1990383E+00 ( 5.416eV) + 0.1955404E+00 ( 5.321eV) + 0.1939971E+00 ( 5.279eV) + 0.1641349E+00 ( 4.466eV) + 0.1637421E+00 ( 4.456eV) + 0.1224392E+00 ( 3.332eV) + -0.6474131E-01 ( -1.762eV) + -0.8111474E-01 ( -2.207eV) + -0.1233774E+00 ( -3.357eV) + -0.1520452E+00 ( -4.137eV) + -0.1609090E+00 ( -4.379eV) + -0.1768315E+00 ( -4.812eV) + -0.1867569E+00 ( -5.082eV) + -0.2394720E+00 ( -6.516eV) + -0.2537083E+00 ( -6.904eV) + -0.2874277E+00 ( -7.821eV) + -0.3125954E+00 ( -8.506eV) + -0.4091090E+00 ( -11.133eV) + + Total PSPW energy : -0.2088914610E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304438E+01 + main loop : 0.118852E+02 + epilogue : 0.370312E-01 + total : 0.149666E+02 + cputime/step: 0.162810E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.907762E-01 0.124351E-02 + dot products : 0.234292E+01 0.320949E-01 + geodesic : 0.208728E+01 0.285929E-01 + ffm_dgemm : 0.381541E+00 0.522660E-02 + fmf_dgemm : 0.166550E+01 0.228151E-01 + m_diagonalize : 0.367534E-01 0.503471E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257288E+00 0.352450E-02 + local pseudopotentials : 0.571966E-03 0.783515E-05 + non-local pseudopotentials : 0.318534E+01 0.436348E-01 + hartree potentials : 0.117579E-01 0.161066E-03 + ion-ion interaction : 0.117964E+01 0.161595E-01 + structure factors : 0.969040E-01 0.132745E-02 + phase factors : 0.751019E-04 0.102879E-05 + masking and packing : 0.333940E+00 0.457452E-02 + queue fft : 0.337290E+01 0.462042E-01 + queue fft (serial) : 0.181181E+01 0.248193E-01 + queue fft (message passing): 0.127300E+01 0.174383E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.163 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.279 gamma= 91.773 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514608 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088948586E+03 -0.19483E-05 0.19897E-03 + 20 -0.2088948619E+03 -0.22548E-07 0.97997E-07 + 30 -0.2088948619E+03 -0.79420E-09 0.91365E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088948619E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242169063E+02 ( 0.46712E+00/electron) + hartree energy : 0.4596618088E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5255959339E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007607346E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481780609E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455189083E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4199867465E+01 ( -0.87497E-01/electron) + V_Coul (planewave) : 0.9193236176E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6796995633E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486841406E+00 + + orbital energies: + 0.6148482E+00 ( 16.731eV) + 0.6012575E+00 ( 16.361eV) + 0.5799227E+00 ( 15.781eV) + 0.5743939E+00 ( 15.630eV) + 0.5534451E+00 ( 15.060eV) + 0.5327938E+00 ( 14.498eV) + 0.5202693E+00 ( 14.157eV) + 0.5161559E+00 ( 14.045eV) + 0.4936171E+00 ( 13.432eV) + 0.4868187E+00 ( 13.247eV) + 0.4671826E+00 ( 12.713eV) + 0.4647125E+00 ( 12.646eV) + 0.4554321E+00 ( 12.393eV) + 0.4268638E+00 ( 11.616eV) + 0.4266822E+00 ( 11.611eV) + 0.4125713E+00 ( 11.227eV) + 0.4123717E+00 ( 11.221eV) + 0.3950459E+00 ( 10.750eV) + 0.3842351E+00 ( 10.456eV) + 0.3604997E+00 ( 9.810eV) + 0.3472605E+00 ( 9.450eV) + 0.3303432E+00 ( 8.989eV) + 0.3247364E+00 ( 8.837eV) + 0.3106869E+00 ( 8.454eV) + 0.3024391E+00 ( 8.230eV) + 0.2896075E+00 ( 7.881eV) + 0.2894111E+00 ( 7.875eV) + 0.2731564E+00 ( 7.433eV) + 0.2524929E+00 ( 6.871eV) + 0.2227935E+00 ( 6.063eV) + 0.1984563E+00 ( 5.400eV) + 0.1951527E+00 ( 5.310eV) + 0.1944791E+00 ( 5.292eV) + 0.1643835E+00 ( 4.473eV) + 0.1633857E+00 ( 4.446eV) + 0.1213899E+00 ( 3.303eV) + -0.6395264E-01 ( -1.740eV) + -0.8136573E-01 ( -2.214eV) + -0.1230635E+00 ( -3.349eV) + -0.1519368E+00 ( -4.134eV) + -0.1614887E+00 ( -4.394eV) + -0.1767824E+00 ( -4.811eV) + -0.1868355E+00 ( -5.084eV) + -0.2390090E+00 ( -6.504eV) + -0.2538716E+00 ( -6.908eV) + -0.2877872E+00 ( -7.831eV) + -0.3131779E+00 ( -8.522eV) + -0.4091775E+00 ( -11.134eV) + + Total PSPW energy : -0.2088948619E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304805E+01 + main loop : 0.986683E+01 + epilogue : 0.380192E-01 + total : 0.129529E+02 + cputime/step: 0.156616E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.777423E-01 0.123401E-02 + dot products : 0.199797E+01 0.317139E-01 + geodesic : 0.171265E+01 0.271850E-01 + ffm_dgemm : 0.340391E+00 0.540303E-02 + fmf_dgemm : 0.138025E+01 0.219087E-01 + m_diagonalize : 0.332706E-01 0.528105E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222272E+00 0.352813E-02 + local pseudopotentials : 0.576019E-03 0.914316E-05 + non-local pseudopotentials : 0.260691E+01 0.413795E-01 + hartree potentials : 0.100322E-01 0.159241E-03 + ion-ion interaction : 0.884900E+00 0.140460E-01 + structure factors : 0.780308E-01 0.123858E-02 + phase factors : 0.638962E-04 0.101423E-05 + masking and packing : 0.287090E+00 0.455699E-02 + queue fft : 0.287957E+01 0.457074E-01 + queue fft (serial) : 0.156530E+01 0.248460E-01 + queue fft (message passing): 0.106882E+01 0.169653E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.741 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518575 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088981023E+03 -0.19601E-05 0.20108E-03 + 20 -0.2088981056E+03 -0.23103E-07 0.94867E-07 + 30 -0.2088981057E+03 -0.75292E-09 0.97276E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:39:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088981057E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241276431E+02 ( 0.46693E+00/electron) + hartree energy : 0.4596394968E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5255846208E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007569497E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481812849E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455210881E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4206840368E+01 ( -0.87643E-01/electron) + V_Coul (planewave) : 0.9192789936E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796849152E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487476720E+00 + + orbital energies: + 0.6150806E+00 ( 16.737eV) + 0.6016534E+00 ( 16.372eV) + 0.5798982E+00 ( 15.780eV) + 0.5746512E+00 ( 15.637eV) + 0.5533145E+00 ( 15.057eV) + 0.5326701E+00 ( 14.495eV) + 0.5200878E+00 ( 14.152eV) + 0.5159677E+00 ( 14.040eV) + 0.4938699E+00 ( 13.439eV) + 0.4869266E+00 ( 13.250eV) + 0.4678125E+00 ( 12.730eV) + 0.4645857E+00 ( 12.642eV) + 0.4554068E+00 ( 12.392eV) + 0.4266031E+00 ( 11.609eV) + 0.4265251E+00 ( 11.606eV) + 0.4126800E+00 ( 11.230eV) + 0.4119708E+00 ( 11.210eV) + 0.3946900E+00 ( 10.740eV) + 0.3841662E+00 ( 10.454eV) + 0.3607203E+00 ( 9.816eV) + 0.3467445E+00 ( 9.435eV) + 0.3299645E+00 ( 8.979eV) + 0.3240607E+00 ( 8.818eV) + 0.3102170E+00 ( 8.442eV) + 0.3028282E+00 ( 8.240eV) + 0.2901219E+00 ( 7.895eV) + 0.2889065E+00 ( 7.862eV) + 0.2726577E+00 ( 7.419eV) + 0.2524916E+00 ( 6.871eV) + 0.2224492E+00 ( 6.053eV) + 0.1980354E+00 ( 5.389eV) + 0.1949503E+00 ( 5.305eV) + 0.1946262E+00 ( 5.296eV) + 0.1646102E+00 ( 4.479eV) + 0.1629544E+00 ( 4.434eV) + 0.1203690E+00 ( 3.275eV) + -0.6317568E-01 ( -1.719eV) + -0.8160589E-01 ( -2.221eV) + -0.1227741E+00 ( -3.341eV) + -0.1518082E+00 ( -4.131eV) + -0.1620447E+00 ( -4.409eV) + -0.1767404E+00 ( -4.809eV) + -0.1869120E+00 ( -5.086eV) + -0.2385879E+00 ( -6.492eV) + -0.2540738E+00 ( -6.914eV) + -0.2881575E+00 ( -7.841eV) + -0.3137451E+00 ( -8.538eV) + -0.4092606E+00 ( -11.137eV) + + Total PSPW energy : -0.2088981057E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305377E+01 + main loop : 0.100603E+02 + epilogue : 0.360231E-01 + total : 0.131501E+02 + cputime/step: 0.159688E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.787094E-01 0.124935E-02 + dot products : 0.199805E+01 0.317151E-01 + geodesic : 0.191035E+01 0.303230E-01 + ffm_dgemm : 0.342811E+00 0.544145E-02 + fmf_dgemm : 0.147333E+01 0.233861E-01 + m_diagonalize : 0.328720E-01 0.521777E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222399E+00 0.353015E-02 + local pseudopotentials : 0.589132E-03 0.935131E-05 + non-local pseudopotentials : 0.262888E+01 0.417282E-01 + hartree potentials : 0.102298E-01 0.162378E-03 + ion-ion interaction : 0.885070E+00 0.140487E-01 + structure factors : 0.769162E-01 0.122089E-02 + phase factors : 0.641346E-04 0.101801E-05 + masking and packing : 0.286108E+00 0.454140E-02 + queue fft : 0.288779E+01 0.458380E-01 + queue fft (serial) : 0.156576E+01 0.248533E-01 + queue fft (message passing): 0.107636E+01 0.170850E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:39:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:39:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.577 -0.148 0.827 > + a2=< -0.075 10.968 0.036 > + a3=< -1.308 -0.004 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.630 b= 10.968 c= 10.052 + alpha= 89.785 beta= 90.306 gamma= 91.646 + omega= 730.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62530651 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088941670E+03 -0.15331E-04 0.17665E-02 + 20 -0.2088941931E+03 -0.18482E-06 0.77900E-06 + 30 -0.2088941935E+03 -0.29330E-08 0.86867E-08 + 40 -0.2088941935E+03 -0.86685E-09 0.44668E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088941935E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2238896522E+02 ( 0.46644E+00/electron) + hartree energy : 0.4594608660E+02 ( 0.95721E+00/electron) + exc-corr energy : -0.5255209895E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007451181E+03 ( -0.95593E+01/ion) + + kinetic (planewave) : 0.1481506358E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1454922663E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4201432584E+01 ( -0.87530E-01/electron) + V_Coul (planewave) : 0.9189217320E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6796014494E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8488770224E+00 + + orbital energies: + 0.6158297E+00 ( 16.758eV) + 0.6028292E+00 ( 16.404eV) + 0.5801047E+00 ( 15.786eV) + 0.5754829E+00 ( 15.660eV) + 0.5528839E+00 ( 15.045eV) + 0.5322380E+00 ( 14.483eV) + 0.5197269E+00 ( 14.143eV) + 0.5152860E+00 ( 14.022eV) + 0.4946382E+00 ( 13.460eV) + 0.4871432E+00 ( 13.256eV) + 0.4693216E+00 ( 12.771eV) + 0.4642377E+00 ( 12.633eV) + 0.4554796E+00 ( 12.394eV) + 0.4260901E+00 ( 11.595eV) + 0.4256396E+00 ( 11.582eV) + 0.4127665E+00 ( 11.232eV) + 0.4107163E+00 ( 11.176eV) + 0.3939457E+00 ( 10.720eV) + 0.3839401E+00 ( 10.448eV) + 0.3612845E+00 ( 9.831eV) + 0.3458098E+00 ( 9.410eV) + 0.3295960E+00 ( 8.969eV) + 0.3218399E+00 ( 8.758eV) + 0.3090970E+00 ( 8.411eV) + 0.3038568E+00 ( 8.268eV) + 0.2917333E+00 ( 7.939eV) + 0.2873652E+00 ( 7.820eV) + 0.2717904E+00 ( 7.396eV) + 0.2524612E+00 ( 6.870eV) + 0.2215245E+00 ( 6.028eV) + 0.1977591E+00 ( 5.381eV) + 0.1950395E+00 ( 5.307eV) + 0.1932715E+00 ( 5.259eV) + 0.1651448E+00 ( 4.494eV) + 0.1621925E+00 ( 4.414eV) + 0.1177525E+00 ( 3.204eV) + -0.6107604E-01 ( -1.662eV) + -0.8251148E-01 ( -2.245eV) + -0.1222006E+00 ( -3.325eV) + -0.1515646E+00 ( -4.124eV) + -0.1638150E+00 ( -4.458eV) + -0.1766383E+00 ( -4.807eV) + -0.1870148E+00 ( -5.089eV) + -0.2376097E+00 ( -6.466eV) + -0.2547174E+00 ( -6.931eV) + -0.2892195E+00 ( -7.870eV) + -0.3154589E+00 ( -8.584eV) + -0.4095096E+00 ( -11.143eV) + + Total PSPW energy : -0.2088941935E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304831E+01 + main loop : 0.123724E+02 + epilogue : 0.371921E-01 + total : 0.154579E+02 + cputime/step: 0.162794E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.945044E-01 0.124348E-02 + dot products : 0.252629E+01 0.332407E-01 + geodesic : 0.227748E+01 0.299668E-01 + ffm_dgemm : 0.406682E+00 0.535108E-02 + fmf_dgemm : 0.171676E+01 0.225889E-01 + m_diagonalize : 0.392110E-01 0.515935E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267889E+00 0.352486E-02 + local pseudopotentials : 0.607014E-03 0.798702E-05 + non-local pseudopotentials : 0.326910E+01 0.430145E-01 + hartree potentials : 0.125613E-01 0.165281E-03 + ion-ion interaction : 0.118088E+01 0.155378E-01 + structure factors : 0.989759E-01 0.130231E-02 + phase factors : 0.669956E-04 0.881521E-06 + masking and packing : 0.342747E+00 0.450983E-02 + queue fft : 0.351744E+01 0.462821E-01 + queue fft (serial) : 0.188854E+01 0.248493E-01 + queue fft (message passing): 0.132634E+01 0.174519E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:05 2011 <<< +warning: line search wanted E= -208.896068 found E= -208.878054 Flipped sign to alpha=-0.03 + + -------- + Step 109 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06404278 5.29304544 3.28520564 + 2 Si 14.0000 4.12780757 5.51145576 7.54552783 + 3 Si 14.0000 1.07331352 9.77653834 4.39075044 + 4 Si 14.0000 4.11853683 1.02796286 6.43998303 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83100574 7.69311999 8.98168590 + 7 Mg 12.0000 4.36084461 3.11138122 1.84904757 + 8 O 8.0000 0.96899805 8.22327189 1.86998188 + 9 O 8.0000 4.22285230 2.58122931 8.96075159 + 10 O 8.0000 3.58254985 6.72264548 4.33527761 + 11 O 8.0000 1.60930051 4.08185572 6.49545586 + 12 O 8.0000 1.60516140 4.45553076 0.42537839 + 13 O 8.0000 3.58668895 6.34897044 10.40535508 + 14 O 8.0000 1.71477195 1.37650608 2.72220872 + 15 O 8.0000 3.47707840 9.42799512 8.10852476 + 16 O 8.0000 4.52817996 10.39969226 3.92546715 + 17 O 8.0000 0.66367040 0.40480894 6.90526633 + 18 O 8.0000 -0.04293839 7.33157270 5.87237892 + 19 O 8.0000 5.23478874 3.47292850 4.95835455 + 20 H 1.0000 4.62051892 7.45169671 2.96071461 + 21 H 1.0000 0.57133143 3.35280449 7.87001887 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.741 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995842213058 48.00000000000000 4.1577869424713754E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.159 0.829 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.777 beta= 90.286 gamma= 91.741 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1682 waves 1682 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518575 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088980814E+03 -0.14138E-04 0.17670E-02 + 20 -0.2088981054E+03 -0.17028E-06 0.70959E-06 + 30 -0.2088981057E+03 -0.26416E-08 0.78806E-08 + 40 -0.2088981057E+03 -0.79429E-09 0.40836E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088981057E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241274740E+02 ( 0.46693E+00/electron) + hartree energy : 0.4596393186E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5255845936E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007569497E+03 ( -0.95599E+01/ion) + + kinetic (planewave) : 0.1481812704E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455210696E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4206829277E+01 ( -0.87642E-01/electron) + V_Coul (planewave) : 0.9192786372E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796848788E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487477713E+00 + + orbital energies: + 0.6150802E+00 ( 16.737eV) + 0.6016526E+00 ( 16.372eV) + 0.5798977E+00 ( 15.780eV) + 0.5746506E+00 ( 15.637eV) + 0.5533144E+00 ( 15.057eV) + 0.5326700E+00 ( 14.495eV) + 0.5200874E+00 ( 14.152eV) + 0.5159677E+00 ( 14.040eV) + 0.4938698E+00 ( 13.439eV) + 0.4869264E+00 ( 13.250eV) + 0.4678121E+00 ( 12.730eV) + 0.4645857E+00 ( 12.642eV) + 0.4554066E+00 ( 12.392eV) + 0.4266031E+00 ( 11.609eV) + 0.4265248E+00 ( 11.606eV) + 0.4126799E+00 ( 11.230eV) + 0.4119707E+00 ( 11.210eV) + 0.3946899E+00 ( 10.740eV) + 0.3841660E+00 ( 10.454eV) + 0.3607199E+00 ( 9.816eV) + 0.3467445E+00 ( 9.435eV) + 0.3299643E+00 ( 8.979eV) + 0.3240610E+00 ( 8.818eV) + 0.3102169E+00 ( 8.441eV) + 0.3028278E+00 ( 8.240eV) + 0.2901218E+00 ( 7.895eV) + 0.2889065E+00 ( 7.862eV) + 0.2726578E+00 ( 7.419eV) + 0.2524912E+00 ( 6.871eV) + 0.2224492E+00 ( 6.053eV) + 0.1980353E+00 ( 5.389eV) + 0.1949502E+00 ( 5.305eV) + 0.1946263E+00 ( 5.296eV) + 0.1646102E+00 ( 4.479eV) + 0.1629545E+00 ( 4.434eV) + 0.1203691E+00 ( 3.275eV) + -0.6317670E-01 ( -1.719eV) + -0.8160620E-01 ( -2.221eV) + -0.1227745E+00 ( -3.341eV) + -0.1518085E+00 ( -4.131eV) + -0.1620446E+00 ( -4.409eV) + -0.1767406E+00 ( -4.809eV) + -0.1869118E+00 ( -5.086eV) + -0.2385885E+00 ( -6.492eV) + -0.2540740E+00 ( -6.914eV) + -0.2881573E+00 ( -7.841eV) + -0.3137449E+00 ( -8.538eV) + -0.4092605E+00 ( -11.137eV) + + Total PSPW energy : -0.2088981057E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00136 -0.00986 0.00734 ) + 2 Si ( 0.00136 0.00986 -0.00734 ) + 3 Si ( 0.00917 -0.00847 -0.00477 ) + 4 Si ( -0.00917 0.00847 0.00477 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01154 -0.00837 -0.00199 ) + 7 Mg ( 0.01154 0.00837 0.00199 ) + 8 O ( 0.01043 -0.00326 0.00094 ) + 9 O ( -0.01043 0.00326 -0.00094 ) + 10 O ( 0.01451 0.00189 0.01026 ) + 11 O ( -0.01451 -0.00189 -0.01026 ) + 12 O ( 0.00012 -0.00947 0.00347 ) + 13 O ( -0.00012 0.00947 -0.00347 ) + 14 O ( -0.00689 0.00189 0.00823 ) + 15 O ( 0.00689 -0.00189 -0.00823 ) + 16 O ( -0.01215 -0.00083 0.02098 ) + 17 O ( 0.01215 0.00083 -0.02098 ) + 18 O ( 0.01873 -0.02463 -0.03025 ) + 19 O ( -0.01873 0.02463 0.03025 ) + 20 H ( -0.00419 -0.00625 -0.01507 ) + 21 H ( 0.00419 0.00625 0.01507 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.888115E-01 + |F|/nion = 0.422912E-02 + max|Fatom|= 0.432759E-01 ( 2.225eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04838 0.04853 -0.02658 ) + ( 0.07436 0.02108 -0.02862 ) + ( -0.01553 -0.02052 0.09373 ) + =================================================== + |S| = 0.14711E+00 + pressure = 0.544E-01 au + = 0.160E+02 Mbar + = 0.160E+04 GPa + = 0.158E+08 atm + + + dE/da = 0.04426 + dE/db = 0.02067 + dE/dc = 0.09640 + dE/dalpha = 0.29081 + dE/dbeta = 0.14430 + dE/dgamma = -0.49995 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305789E+01 + main loop : 0.169423E+02 + epilogue : 0.368669E-01 + total : 0.200371E+02 + cputime/step: 0.222925E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.119696E+00 0.157495E-02 + dot products : 0.270098E+01 0.355392E-01 + geodesic : 0.220360E+01 0.289948E-01 + ffm_dgemm : 0.404292E+00 0.531964E-02 + fmf_dgemm : 0.175620E+01 0.231079E-01 + m_diagonalize : 0.389979E-01 0.513130E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268295E+00 0.353020E-02 + local pseudopotentials : 0.432897E-02 0.569601E-04 + non-local pseudopotentials : 0.365235E+01 0.480572E-01 + hartree potentials : 0.120418E-01 0.158445E-03 + ion-ion interaction : 0.212706E+01 0.279877E-01 + structure factors : 0.115405E+00 0.151848E-02 + phase factors : 0.658035E-04 0.865836E-06 + masking and packing : 0.361304E+00 0.475400E-02 + queue fft : 0.352416E+01 0.463705E-01 + queue fft (serial) : 0.189492E+01 0.249332E-01 + queue fft (message passing): 0.132747E+01 0.174667E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 109 -208.89810568 -3.8D-03 0.32587 0.10233 0.00105 0.00533 9129.8 + ok + + Forcing step in negative mode 1 eval=-2.6D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.31 + Restricting overall step due to uphill motion. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958967443023 47.99999999999999 4.1032556977427248E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.209 0.834 > + a2=< -0.078 10.962 0.038 > + a3=< -1.303 0.000 9.963 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.018 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.962 c= 10.047 + alpha= 89.746 beta= 90.213 gamma= 92.189 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1673 waves 1673 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62478395 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088846758E+03 -0.27317E-03 0.36415E-01 + 20 -0.2088851514E+03 -0.35254E-05 0.13695E-04 + 30 -0.2088851579E+03 -0.50016E-07 0.15805E-06 + 40 -0.2088851580E+03 -0.10586E-08 0.18617E-08 + 50 -0.2088851580E+03 -0.72038E-09 0.31140E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088851580E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2251877353E+02 ( 0.46914E+00/electron) + hartree energy : 0.4602518482E+02 ( 0.95886E+00/electron) + exc-corr energy : -0.5257809412E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2007946871E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1482379816E+03 ( 0.30883E+01/electron) + V_local (planewave) : -0.1455931577E+03 ( -0.30332E+01/electron) + V_nl (planewave) : -0.4182385414E+01 ( -0.87133E-01/electron) + V_Coul (planewave) : 0.9205036964E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6799403454E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8480903930E+00 + + orbital energies: + 0.6149595E+00 ( 16.734eV) + 0.5928592E+00 ( 16.133eV) + 0.5781611E+00 ( 15.733eV) + 0.5694686E+00 ( 15.496eV) + 0.5560198E+00 ( 15.130eV) + 0.5344384E+00 ( 14.543eV) + 0.5226923E+00 ( 14.223eV) + 0.5185808E+00 ( 14.111eV) + 0.4936475E+00 ( 13.433eV) + 0.4869032E+00 ( 13.249eV) + 0.4699460E+00 ( 12.788eV) + 0.4572646E+00 ( 12.443eV) + 0.4544870E+00 ( 12.367eV) + 0.4318157E+00 ( 11.750eV) + 0.4302132E+00 ( 11.707eV) + 0.4133279E+00 ( 11.247eV) + 0.4114827E+00 ( 11.197eV) + 0.3977465E+00 ( 10.823eV) + 0.3835538E+00 ( 10.437eV) + 0.3562959E+00 ( 9.695eV) + 0.3561814E+00 ( 9.692eV) + 0.3371512E+00 ( 9.174eV) + 0.3268953E+00 ( 8.895eV) + 0.3141320E+00 ( 8.548eV) + 0.2967950E+00 ( 8.076eV) + 0.2961313E+00 ( 8.058eV) + 0.2836984E+00 ( 7.720eV) + 0.2786704E+00 ( 7.583eV) + 0.2528235E+00 ( 6.880eV) + 0.2263505E+00 ( 6.159eV) + 0.2045388E+00 ( 5.566eV) + 0.2004604E+00 ( 5.455eV) + 0.1885046E+00 ( 5.130eV) + 0.1714055E+00 ( 4.664eV) + 0.1586691E+00 ( 4.318eV) + 0.1338449E+00 ( 3.642eV) + -0.7342454E-01 ( -1.998eV) + -0.7916309E-01 ( -2.154eV) + -0.1290372E+00 ( -3.511eV) + -0.1520355E+00 ( -4.137eV) + -0.1542015E+00 ( -4.196eV) + -0.1759021E+00 ( -4.787eV) + -0.1838634E+00 ( -5.003eV) + -0.2468628E+00 ( -6.718eV) + -0.2514584E+00 ( -6.843eV) + -0.2830496E+00 ( -7.702eV) + -0.3045593E+00 ( -8.288eV) + -0.4071717E+00 ( -11.080eV) + + Total PSPW energy : -0.2088851580E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305977E+01 + main loop : 0.149608E+02 + epilogue : 0.366631E-01 + total : 0.180572E+02 + cputime/step: 0.160869E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113385E+00 0.121919E-02 + dot products : 0.301005E+01 0.323661E-01 + geodesic : 0.278336E+01 0.299286E-01 + ffm_dgemm : 0.500685E+00 0.538371E-02 + fmf_dgemm : 0.209929E+01 0.225730E-01 + m_diagonalize : 0.482612E-01 0.518937E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.327998E+00 0.352686E-02 + local pseudopotentials : 0.588894E-03 0.633219E-05 + non-local pseudopotentials : 0.388551E+01 0.417797E-01 + hartree potentials : 0.150008E-01 0.161299E-03 + ion-ion interaction : 0.147569E+01 0.158677E-01 + structure factors : 0.120857E+00 0.129954E-02 + phase factors : 0.610352E-04 0.656292E-06 + masking and packing : 0.408819E+00 0.439591E-02 + queue fft : 0.426228E+01 0.458310E-01 + queue fft (serial) : 0.230615E+01 0.247973E-01 + queue fft (message passing): 0.159480E+01 0.171484E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:43 2011 <<< + Line search: + step= 0.28 grad=-8.6D-02 hess= 4.7D-01 energy= -208.885158 mode=bracket + new step= 0.09 predicted energy= -208.902088 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995243384750 47.99999999999998 4.7566152503009107E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.175 0.830 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.625 b= 10.965 c= 10.050 + alpha= 89.767 beta= 90.262 gamma= 91.887 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62504806 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088792444E+03 -0.12605E-03 0.16663E-01 + 20 -0.2088794607E+03 -0.16209E-05 0.57848E-05 + 30 -0.2088794638E+03 -0.24340E-07 0.76035E-07 + 40 -0.2088794638E+03 -0.62958E-09 0.88988E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088794638E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2244863566E+02 ( 0.46768E+00/electron) + hartree energy : 0.4596179883E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5256125509E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007770817E+03 ( -0.95608E+01/ion) + + kinetic (planewave) : 0.1481558336E+03 ( 0.30866E+01/electron) + V_local (planewave) : -0.1454827931E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4175966344E+01 ( -0.86999E-01/electron) + V_Coul (planewave) : 0.9192359766E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6797203613E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8484795697E+00 + + orbital energies: + 0.6143838E+00 ( 16.718eV) + 0.5998893E+00 ( 16.324eV) + 0.5796839E+00 ( 15.774eV) + 0.5732831E+00 ( 15.600eV) + 0.5540469E+00 ( 15.077eV) + 0.5336176E+00 ( 14.521eV) + 0.5207443E+00 ( 14.170eV) + 0.5169364E+00 ( 14.067eV) + 0.4930255E+00 ( 13.416eV) + 0.4865653E+00 ( 13.240eV) + 0.4658087E+00 ( 12.675eV) + 0.4648068E+00 ( 12.648eV) + 0.4552363E+00 ( 12.388eV) + 0.4279623E+00 ( 11.646eV) + 0.4272457E+00 ( 11.626eV) + 0.4133104E+00 ( 11.247eV) + 0.4122580E+00 ( 11.218eV) + 0.3958069E+00 ( 10.771eV) + 0.3843169E+00 ( 10.458eV) + 0.3594309E+00 ( 9.781eV) + 0.3488406E+00 ( 9.493eV) + 0.3323958E+00 ( 9.045eV) + 0.3260700E+00 ( 8.873eV) + 0.3120813E+00 ( 8.492eV) + 0.3011421E+00 ( 8.195eV) + 0.2914385E+00 ( 7.931eV) + 0.2880329E+00 ( 7.838eV) + 0.2745505E+00 ( 7.471eV) + 0.2524359E+00 ( 6.869eV) + 0.2238034E+00 ( 6.090eV) + 0.2002847E+00 ( 5.450eV) + 0.1967204E+00 ( 5.353eV) + 0.1926947E+00 ( 5.244eV) + 0.1650174E+00 ( 4.490eV) + 0.1633287E+00 ( 4.444eV) + 0.1249023E+00 ( 3.399eV) + -0.6670867E-01 ( -1.815eV) + -0.8068618E-01 ( -2.196eV) + -0.1243777E+00 ( -3.385eV) + -0.1523764E+00 ( -4.146eV) + -0.1596179E+00 ( -4.343eV) + -0.1768888E+00 ( -4.813eV) + -0.1864939E+00 ( -5.075eV) + -0.2407608E+00 ( -6.551eV) + -0.2532870E+00 ( -6.892eV) + -0.2865780E+00 ( -7.798eV) + -0.3111347E+00 ( -8.466eV) + -0.4088706E+00 ( -11.126eV) + + Total PSPW energy : -0.2088794638E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306915E+01 + main loop : 0.138909E+02 + epilogue : 0.382581E-01 + total : 0.169983E+02 + cputime/step: 0.157851E+00 ( 88 evalulations, 39 linesearches) + + +Time spent doing total step + FFTs : 0.106879E+00 0.121453E-02 + dot products : 0.294681E+01 0.334865E-01 + geodesic : 0.251958E+01 0.286315E-01 + ffm_dgemm : 0.478400E+00 0.543636E-02 + fmf_dgemm : 0.192277E+01 0.218497E-01 + m_diagonalize : 0.457640E-01 0.520045E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.310108E+00 0.352395E-02 + local pseudopotentials : 0.584841E-03 0.664592E-05 + non-local pseudopotentials : 0.374583E+01 0.425663E-01 + hartree potentials : 0.137053E-01 0.155742E-03 + ion-ion interaction : 0.117973E+01 0.134060E-01 + structure factors : 0.106994E+00 0.121584E-02 + phase factors : 0.610352E-04 0.693581E-06 + masking and packing : 0.394160E+00 0.447909E-02 + queue fft : 0.400417E+01 0.455019E-01 + queue fft (serial) : 0.216491E+01 0.246013E-01 + queue fft (message passing): 0.149328E+01 0.169691E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.163 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.280 gamma= 91.778 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515074 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088950121E+03 -0.20574E-04 0.22673E-02 + 20 -0.2088950475E+03 -0.25905E-06 0.11137E-05 + 30 -0.2088950480E+03 -0.40321E-08 0.12396E-07 + 40 -0.2088950480E+03 -0.81646E-09 0.77296E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088950480E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242110658E+02 ( 0.46711E+00/electron) + hartree energy : 0.4596416273E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5255952508E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007623226E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481777600E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455153878E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4199735266E+01 ( -0.87494E-01/electron) + V_Coul (planewave) : 0.9192832547E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796985584E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486877749E+00 + + orbital energies: + 0.6147978E+00 ( 16.730eV) + 0.6011757E+00 ( 16.359eV) + 0.5799131E+00 ( 15.780eV) + 0.5743404E+00 ( 15.629eV) + 0.5534402E+00 ( 15.060eV) + 0.5327945E+00 ( 14.498eV) + 0.5202578E+00 ( 14.157eV) + 0.5161407E+00 ( 14.045eV) + 0.4935668E+00 ( 13.431eV) + 0.4867889E+00 ( 13.246eV) + 0.4670857E+00 ( 12.710eV) + 0.4647094E+00 ( 12.645eV) + 0.4554228E+00 ( 12.393eV) + 0.4268811E+00 ( 11.616eV) + 0.4266967E+00 ( 11.611eV) + 0.4125319E+00 ( 11.226eV) + 0.4123796E+00 ( 11.222eV) + 0.3950593E+00 ( 10.750eV) + 0.3842185E+00 ( 10.455eV) + 0.3604580E+00 ( 9.809eV) + 0.3472944E+00 ( 9.450eV) + 0.3303704E+00 ( 8.990eV) + 0.3247810E+00 ( 8.838eV) + 0.3107037E+00 ( 8.455eV) + 0.3023913E+00 ( 8.229eV) + 0.2895400E+00 ( 7.879eV) + 0.2894584E+00 ( 7.877eV) + 0.2731919E+00 ( 7.434eV) + 0.2524870E+00 ( 6.871eV) + 0.2228228E+00 ( 6.063eV) + 0.1984963E+00 ( 5.401eV) + 0.1952164E+00 ( 5.312eV) + 0.1944106E+00 ( 5.290eV) + 0.1643471E+00 ( 4.472eV) + 0.1634104E+00 ( 4.447eV) + 0.1214888E+00 ( 3.306eV) + -0.6404946E-01 ( -1.743eV) + -0.8136513E-01 ( -2.214eV) + -0.1231269E+00 ( -3.350eV) + -0.1519671E+00 ( -4.135eV) + -0.1614321E+00 ( -4.393eV) + -0.1768001E+00 ( -4.811eV) + -0.1868403E+00 ( -5.084eV) + -0.2390598E+00 ( -6.505eV) + -0.2538456E+00 ( -6.908eV) + -0.2877429E+00 ( -7.830eV) + -0.3131184E+00 ( -8.520eV) + -0.4091682E+00 ( -11.134eV) + + Total PSPW energy : -0.2088950480E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304573E+01 + main loop : 0.121739E+02 + epilogue : 0.376980E-01 + total : 0.152573E+02 + cputime/step: 0.158102E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.945725E-01 0.122821E-02 + dot products : 0.245863E+01 0.319302E-01 + geodesic : 0.211908E+01 0.275205E-01 + ffm_dgemm : 0.413548E+00 0.537075E-02 + fmf_dgemm : 0.167453E+01 0.217472E-01 + m_diagonalize : 0.398755E-01 0.517864E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271528E+00 0.352634E-02 + local pseudopotentials : 0.584126E-03 0.758605E-05 + non-local pseudopotentials : 0.320876E+01 0.416722E-01 + hartree potentials : 0.125451E-01 0.162923E-03 + ion-ion interaction : 0.117957E+01 0.153191E-01 + structure factors : 0.998788E-01 0.129713E-02 + phase factors : 0.600815E-04 0.780279E-06 + masking and packing : 0.345112E+00 0.448197E-02 + queue fft : 0.351007E+01 0.455853E-01 + queue fft (serial) : 0.191026E+01 0.248086E-01 + queue fft (message passing): 0.130241E+01 0.169144E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.575 -0.155 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.967 c= 10.051 + alpha= 89.779 beta= 90.292 gamma= 91.705 + omega= 730.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522114 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088977434E+03 -0.91199E-05 0.10121E-02 + 20 -0.2088977588E+03 -0.10736E-06 0.44420E-06 + 30 -0.2088977590E+03 -0.17334E-08 0.50479E-08 + 40 -0.2088977590E+03 -0.71768E-09 0.14697E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088977590E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2240516592E+02 ( 0.46677E+00/electron) + hartree energy : 0.4596096658E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5255666845E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007514439E+03 ( -0.95596E+01/ion) + + kinetic (planewave) : 0.1481753020E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455179801E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4207935135E+01 ( -0.87665E-01/electron) + V_Coul (planewave) : 0.9192193317E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6796615399E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487928446E+00 + + orbital energies: + 0.6153606E+00 ( 16.745eV) + 0.6021713E+00 ( 16.386eV) + 0.5799905E+00 ( 15.782eV) + 0.5750002E+00 ( 15.647eV) + 0.5531308E+00 ( 15.052eV) + 0.5325336E+00 ( 14.491eV) + 0.5199697E+00 ( 14.149eV) + 0.5157670E+00 ( 14.035eV) + 0.4941582E+00 ( 13.447eV) + 0.4870280E+00 ( 13.253eV) + 0.4684064E+00 ( 12.746eV) + 0.4644582E+00 ( 12.639eV) + 0.4554390E+00 ( 12.393eV) + 0.4263526E+00 ( 11.602eV) + 0.4262512E+00 ( 11.599eV) + 0.4126953E+00 ( 11.230eV) + 0.4114673E+00 ( 11.197eV) + 0.3944355E+00 ( 10.733eV) + 0.3841140E+00 ( 10.452eV) + 0.3609198E+00 ( 9.821eV) + 0.3463946E+00 ( 9.426eV) + 0.3297762E+00 ( 8.974eV) + 0.3233032E+00 ( 8.798eV) + 0.3098427E+00 ( 8.431eV) + 0.3032261E+00 ( 8.251eV) + 0.2907293E+00 ( 7.911eV) + 0.2883277E+00 ( 7.846eV) + 0.2723012E+00 ( 7.410eV) + 0.2524901E+00 ( 6.871eV) + 0.2221206E+00 ( 6.044eV) + 0.1976771E+00 ( 5.379eV) + 0.1952962E+00 ( 5.314eV) + 0.1941160E+00 ( 5.282eV) + 0.1648160E+00 ( 4.485eV) + 0.1626536E+00 ( 4.426eV) + 0.1193791E+00 ( 3.248eV) + -0.6235592E-01 ( -1.697eV) + -0.8188897E-01 ( -2.228eV) + -0.1224905E+00 ( -3.333eV) + -0.1516892E+00 ( -4.128eV) + -0.1626829E+00 ( -4.427eV) + -0.1766941E+00 ( -4.808eV) + -0.1869531E+00 ( -5.087eV) + -0.2381801E+00 ( -6.481eV) + -0.2543018E+00 ( -6.920eV) + -0.2885476E+00 ( -7.852eV) + -0.3143791E+00 ( -8.555eV) + -0.4093527E+00 ( -11.139eV) + + Total PSPW energy : -0.2088977590E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304539E+01 + main loop : 0.114931E+02 + epilogue : 0.371721E-01 + total : 0.145757E+02 + cputime/step: 0.157440E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.899565E-01 0.123228E-02 + dot products : 0.226689E+01 0.310533E-01 + geodesic : 0.213410E+01 0.292342E-01 + ffm_dgemm : 0.389140E+00 0.533068E-02 + fmf_dgemm : 0.160894E+01 0.220402E-01 + m_diagonalize : 0.376084E-01 0.515183E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257725E+00 0.353048E-02 + local pseudopotentials : 0.622988E-03 0.853408E-05 + non-local pseudopotentials : 0.292342E+01 0.400468E-01 + hartree potentials : 0.115576E-01 0.158323E-03 + ion-ion interaction : 0.118146E+01 0.161844E-01 + structure factors : 0.931673E-01 0.127626E-02 + phase factors : 0.650883E-04 0.891620E-06 + masking and packing : 0.326629E+00 0.447438E-02 + queue fft : 0.331091E+01 0.453550E-01 + queue fft (serial) : 0.180768E+01 0.247628E-01 + queue fft (message passing): 0.122795E+01 0.168212E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988035899476 47.99999999999999 1.1964100524153309E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.163 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.280 gamma= 91.778 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515074 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088950456E+03 -0.79762E-05 0.99930E-03 + 20 -0.2088950590E+03 -0.94323E-07 0.38862E-06 + 30 -0.2088950592E+03 -0.14957E-08 0.44052E-08 + 40 -0.2088950592E+03 -0.93716E-09 0.43435E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088950592E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242117801E+02 ( 0.46711E+00/electron) + hartree energy : 0.4596618598E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5255956053E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007604034E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481779753E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455193928E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4199863774E+01 ( -0.87497E-01/electron) + V_Coul (planewave) : 0.9193237197E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6796991270E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486875126E+00 + + orbital energies: + 0.6148058E+00 ( 16.730eV) + 0.6011735E+00 ( 16.359eV) + 0.5799040E+00 ( 15.780eV) + 0.5743325E+00 ( 15.629eV) + 0.5534430E+00 ( 15.060eV) + 0.5327945E+00 ( 14.498eV) + 0.5202738E+00 ( 14.157eV) + 0.5161605E+00 ( 14.046eV) + 0.4935741E+00 ( 13.431eV) + 0.4867929E+00 ( 13.246eV) + 0.4670851E+00 ( 12.710eV) + 0.4647136E+00 ( 12.646eV) + 0.4554140E+00 ( 12.393eV) + 0.4268796E+00 ( 11.616eV) + 0.4266889E+00 ( 11.611eV) + 0.4125440E+00 ( 11.226eV) + 0.4123894E+00 ( 11.222eV) + 0.3950584E+00 ( 10.750eV) + 0.3842195E+00 ( 10.455eV) + 0.3604607E+00 ( 9.809eV) + 0.3472933E+00 ( 9.450eV) + 0.3303691E+00 ( 8.990eV) + 0.3247847E+00 ( 8.838eV) + 0.3107026E+00 ( 8.455eV) + 0.3023857E+00 ( 8.228eV) + 0.2895362E+00 ( 7.879eV) + 0.2894603E+00 ( 7.877eV) + 0.2731887E+00 ( 7.434eV) + 0.2524849E+00 ( 6.871eV) + 0.2228133E+00 ( 6.063eV) + 0.1985022E+00 ( 5.402eV) + 0.1952077E+00 ( 5.312eV) + 0.1944113E+00 ( 5.290eV) + 0.1643461E+00 ( 4.472eV) + 0.1634160E+00 ( 4.447eV) + 0.1214924E+00 ( 3.306eV) + -0.6406049E-01 ( -1.743eV) + -0.8135155E-01 ( -2.214eV) + -0.1231217E+00 ( -3.350eV) + -0.1519687E+00 ( -4.135eV) + -0.1614355E+00 ( -4.393eV) + -0.1767978E+00 ( -4.811eV) + -0.1868358E+00 ( -5.084eV) + -0.2390643E+00 ( -6.505eV) + -0.2538509E+00 ( -6.908eV) + -0.2877441E+00 ( -7.830eV) + -0.3131154E+00 ( -8.520eV) + -0.4091673E+00 ( -11.134eV) + + Total PSPW energy : -0.2088950592E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306036E+01 + main loop : 0.116708E+02 + epilogue : 0.376451E-01 + total : 0.147688E+02 + cputime/step: 0.162094E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.898964E-01 0.124856E-02 + dot products : 0.237644E+01 0.330061E-01 + geodesic : 0.198211E+01 0.275293E-01 + ffm_dgemm : 0.382528E+00 0.531288E-02 + fmf_dgemm : 0.156101E+01 0.216807E-01 + m_diagonalize : 0.367332E-01 0.510183E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254099E+00 0.352915E-02 + local pseudopotentials : 0.586033E-03 0.813935E-05 + non-local pseudopotentials : 0.309666E+01 0.430092E-01 + hartree potentials : 0.115669E-01 0.160651E-03 + ion-ion interaction : 0.118090E+01 0.164014E-01 + structure factors : 0.980988E-01 0.136248E-02 + phase factors : 0.619888E-04 0.860956E-06 + masking and packing : 0.331807E+00 0.460844E-02 + queue fft : 0.334965E+01 0.465229E-01 + queue fft (serial) : 0.179522E+01 0.249336E-01 + queue fft (message passing): 0.126220E+01 0.175306E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:45 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.163 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.775 beta= 90.280 gamma= 91.778 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515074 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088950810E+03 -0.21543E-07 0.51295E-05 + 20 -0.2088950810E+03 -0.50545E-09 0.15544E-08 + 30 -0.2088950810E+03 -0.24453E-09 0.17072E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088950810E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2242133800E+02 ( 0.46711E+00/electron) + hartree energy : 0.4597025164E+02 ( 0.95771E+00/electron) + exc-corr energy : -0.5255963185E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007565625E+03 ( -0.95598E+01/ion) + + kinetic (planewave) : 0.1481784070E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455274157E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4200129646E+01 ( -0.87503E-01/electron) + V_Coul (planewave) : 0.9194050327E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6797002691E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486868738E+00 + + orbital energies: + 0.6148222E+00 ( 16.730eV) + 0.6011699E+00 ( 16.359eV) + 0.5798863E+00 ( 15.780eV) + 0.5743172E+00 ( 15.628eV) + 0.5534485E+00 ( 15.060eV) + 0.5327948E+00 ( 14.498eV) + 0.5203063E+00 ( 14.158eV) + 0.5161999E+00 ( 14.047eV) + 0.4935889E+00 ( 13.431eV) + 0.4868013E+00 ( 13.247eV) + 0.4670845E+00 ( 12.710eV) + 0.4647221E+00 ( 12.646eV) + 0.4553964E+00 ( 12.392eV) + 0.4268766E+00 ( 11.616eV) + 0.4266737E+00 ( 11.610eV) + 0.4125683E+00 ( 11.227eV) + 0.4124089E+00 ( 11.222eV) + 0.3950565E+00 ( 10.750eV) + 0.3842217E+00 ( 10.455eV) + 0.3604665E+00 ( 9.809eV) + 0.3472909E+00 ( 9.450eV) + 0.3303666E+00 ( 8.990eV) + 0.3247918E+00 ( 8.838eV) + 0.3106999E+00 ( 8.455eV) + 0.3023751E+00 ( 8.228eV) + 0.2895287E+00 ( 7.879eV) + 0.2894642E+00 ( 7.877eV) + 0.2731824E+00 ( 7.434eV) + 0.2524814E+00 ( 6.870eV) + 0.2227942E+00 ( 6.063eV) + 0.1985145E+00 ( 5.402eV) + 0.1951901E+00 ( 5.311eV) + 0.1944133E+00 ( 5.290eV) + 0.1643442E+00 ( 4.472eV) + 0.1634272E+00 ( 4.447eV) + 0.1214996E+00 ( 3.306eV) + -0.6408138E-01 ( -1.744eV) + -0.8132404E-01 ( -2.213eV) + -0.1231109E+00 ( -3.350eV) + -0.1519718E+00 ( -4.135eV) + -0.1614430E+00 ( -4.393eV) + -0.1767924E+00 ( -4.811eV) + -0.1868266E+00 ( -5.084eV) + -0.2390727E+00 ( -6.506eV) + -0.2538608E+00 ( -6.908eV) + -0.2877470E+00 ( -7.830eV) + -0.3131097E+00 ( -8.520eV) + -0.4091656E+00 ( -11.134eV) + + Total PSPW energy : -0.2088950810E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222847E+00 + main loop : 0.798520E+01 + epilogue : 0.375361E-01 + total : 0.824559E+01 + cputime/step: 0.159704E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.621631E-01 0.124326E-02 + dot products : 0.157021E+01 0.314042E-01 + geodesic : 0.138127E+01 0.276255E-01 + ffm_dgemm : 0.255865E+00 0.511731E-02 + fmf_dgemm : 0.104162E+01 0.208324E-01 + m_diagonalize : 0.243883E-01 0.487766E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176296E+00 0.352592E-02 + local pseudopotentials : 0.586987E-03 0.117397E-04 + non-local pseudopotentials : 0.204311E+01 0.408622E-01 + hartree potentials : 0.799799E-02 0.159960E-03 + ion-ion interaction : 0.885224E+00 0.177045E-01 + structure factors : 0.691960E-01 0.138392E-02 + phase factors : 0.638962E-04 0.127792E-05 + masking and packing : 0.225324E+00 0.450648E-02 + queue fft : 0.226313E+01 0.452626E-01 + queue fft (serial) : 0.123953E+01 0.247907E-01 + queue fft (message passing): 0.833456E+00 0.166691E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:53 2011 <<< +warning: line search wanted E= -208.902088 found E= -208.879464 Giving up search, set alpha= 0.01 + + -------- + Step 110 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06383543 5.29213029 3.28663921 + 2 Si 14.0000 4.12763015 5.51028391 7.54425019 + 3 Si 14.0000 1.07406660 9.77572133 4.39033483 + 4 Si 14.0000 4.11739898 1.02669288 6.44055457 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82971564 7.69072204 8.98106025 + 7 Mg 12.0000 4.36174993 3.11169217 1.84982916 + 8 O 8.0000 0.97017208 8.22222401 1.86996864 + 9 O 8.0000 4.22129349 2.58019019 8.96092076 + 10 O 8.0000 3.58222998 6.72130950 4.33557631 + 11 O 8.0000 1.60923560 4.08110470 6.49531309 + 12 O 8.0000 1.60495406 4.45442944 0.42675497 + 13 O 8.0000 3.58651152 6.34798476 10.40413443 + 14 O 8.0000 1.71492151 1.37630927 2.72197176 + 15 O 8.0000 3.47654407 9.42610493 8.10891764 + 16 O 8.0000 4.52793277 10.39787726 3.92637468 + 17 O 8.0000 0.66353281 0.40453694 6.90451472 + 18 O 8.0000 -0.04221841 7.33083852 5.87182200 + 19 O 8.0000 5.23368399 3.47157568 4.95906740 + 20 H 1.0000 4.61462906 7.44068063 2.94904221 + 21 H 1.0000 0.57683651 3.36173357 7.88184719 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.759 + omega= 730.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.161 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.776 beta= 90.283 gamma= 91.759 + omega= 730.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516819 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088972670E+03 -0.69393E-06 0.70636E-04 + 20 -0.2088972682E+03 -0.91108E-08 0.36183E-07 + 30 -0.2088972682E+03 -0.83406E-09 0.35661E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088972682E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241660435E+02 ( 0.46701E+00/electron) + hartree energy : 0.4596443220E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5255910803E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007596561E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481809545E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455197740E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4204116845E+01 ( -0.87586E-01/electron) + V_Coul (planewave) : 0.9192886440E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796932373E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487214203E+00 + + orbital energies: + 0.6149681E+00 ( 16.734eV) + 0.6014715E+00 ( 16.367eV) + 0.5798431E+00 ( 15.778eV) + 0.5744488E+00 ( 15.632eV) + 0.5534500E+00 ( 15.060eV) + 0.5327210E+00 ( 14.496eV) + 0.5201527E+00 ( 14.154eV) + 0.5160800E+00 ( 14.043eV) + 0.4937173E+00 ( 13.435eV) + 0.4868689E+00 ( 13.248eV) + 0.4674398E+00 ( 12.720eV) + 0.4646735E+00 ( 12.645eV) + 0.4554175E+00 ( 12.393eV) + 0.4267562E+00 ( 11.613eV) + 0.4266206E+00 ( 11.609eV) + 0.4126326E+00 ( 11.228eV) + 0.4121461E+00 ( 11.215eV) + 0.3948147E+00 ( 10.744eV) + 0.3842066E+00 ( 10.455eV) + 0.3606004E+00 ( 9.813eV) + 0.3469248E+00 ( 9.440eV) + 0.3301621E+00 ( 8.984eV) + 0.3243945E+00 ( 8.827eV) + 0.3104229E+00 ( 8.447eV) + 0.3026179E+00 ( 8.235eV) + 0.2898320E+00 ( 7.887eV) + 0.2891805E+00 ( 7.869eV) + 0.2728336E+00 ( 7.424eV) + 0.2524894E+00 ( 6.871eV) + 0.2226310E+00 ( 6.058eV) + 0.1982739E+00 ( 5.395eV) + 0.1949287E+00 ( 5.304eV) + 0.1947033E+00 ( 5.298eV) + 0.1644853E+00 ( 4.476eV) + 0.1631240E+00 ( 4.439eV) + 0.1209614E+00 ( 3.292eV) + -0.6361595E-01 ( -1.731eV) + -0.8148387E-01 ( -2.217eV) + -0.1229429E+00 ( -3.345eV) + -0.1518669E+00 ( -4.133eV) + -0.1617262E+00 ( -4.401eV) + -0.1767706E+00 ( -4.810eV) + -0.1868861E+00 ( -5.085eV) + -0.2388135E+00 ( -6.498eV) + -0.2539750E+00 ( -6.911eV) + -0.2879729E+00 ( -7.836eV) + -0.3134226E+00 ( -8.529eV) + -0.4092159E+00 ( -11.135eV) + + Total PSPW energy : -0.2088972682E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00116 -0.00962 0.00756 ) + 2 Si ( 0.00116 0.00962 -0.00756 ) + 3 Si ( 0.00899 -0.00822 -0.00476 ) + 4 Si ( -0.00899 0.00822 0.00476 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01140 -0.00784 -0.00196 ) + 7 Mg ( 0.01140 0.00784 0.00196 ) + 8 O ( 0.00914 -0.00359 0.00073 ) + 9 O ( -0.00914 0.00359 -0.00073 ) + 10 O ( 0.01293 0.00117 0.00906 ) + 11 O ( -0.01293 -0.00117 -0.00906 ) + 12 O ( 0.00171 -0.00863 0.00345 ) + 13 O ( -0.00171 0.00863 -0.00345 ) + 14 O ( -0.00467 0.00298 0.00901 ) + 15 O ( 0.00467 -0.00298 -0.00901 ) + 16 O ( -0.01012 0.00003 0.02116 ) + 17 O ( 0.01012 -0.00003 -0.02116 ) + 18 O ( 0.02031 -0.02299 -0.02942 ) + 19 O ( -0.02031 0.02299 0.02942 ) + 20 H ( -0.00438 -0.00611 -0.01514 ) + 21 H ( 0.00438 0.00611 0.01514 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.861255E-01 + |F|/nion = 0.410122E-02 + max|Fatom|= 0.425013E-01 ( 2.186eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04994 0.04866 -0.02658 ) + ( 0.07457 0.02136 -0.02837 ) + ( -0.01542 -0.02027 0.09321 ) + =================================================== + |S| = 0.14740E+00 + pressure = 0.548E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04579 + dE/db = 0.02095 + dE/dc = 0.09588 + dE/dalpha = 0.28835 + dE/dbeta = 0.14492 + dE/dgamma = -0.50170 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304792E+01 + main loop : 0.141989E+02 + epilogue : 0.379090E-01 + total : 0.172848E+02 + cputime/step: 0.240660E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.100418E+00 0.170200E-02 + dot products : 0.217175E+01 0.368093E-01 + geodesic : 0.178190E+01 0.302017E-01 + ffm_dgemm : 0.319793E+00 0.542021E-02 + fmf_dgemm : 0.134462E+01 0.227903E-01 + m_diagonalize : 0.310357E-01 0.526028E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208358E+00 0.353150E-02 + local pseudopotentials : 0.443196E-02 0.751180E-04 + non-local pseudopotentials : 0.286213E+01 0.485107E-01 + hartree potentials : 0.983572E-02 0.166707E-03 + ion-ion interaction : 0.183013E+01 0.310191E-01 + structure factors : 0.919898E-01 0.155915E-02 + phase factors : 0.588894E-04 0.998125E-06 + masking and packing : 0.283870E+00 0.481135E-02 + queue fft : 0.273176E+01 0.463011E-01 + queue fft (serial) : 0.147541E+01 0.250069E-01 + queue fft (message passing): 0.102336E+01 0.173450E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 110 -208.89726823 8.4D-04 0.31964 0.09943 0.00039 0.00204 9235.0 + ok + + Forcing step in negative mode 1 eval=-2.6D+01 grad= 9.1D-02 step=-9.0D-03 + Restricting large step in mode 2 eval= 3.9D-01 step=-4.7D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 4.8D-01 step=-5.1D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.18 + Restricting overall step due to uphill motion. alpha= 0.09 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979510851752 48.00000000000000 2.0489148247548883E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.571 -0.175 0.830 > + a2=< -0.076 10.965 0.037 > + a3=< -1.306 -0.002 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.965 c= 10.050 + alpha= 89.766 beta= 90.265 gamma= 91.888 + omega= 729.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1676 waves 1676 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511939 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088828002E+03 -0.88630E-04 0.12131E-01 + 20 -0.2088829513E+03 -0.11017E-05 0.43910E-05 + 30 -0.2088829534E+03 -0.15797E-07 0.48691E-07 + 40 -0.2088829534E+03 -0.68751E-09 0.48999E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088829534E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2244434759E+02 ( 0.46759E+00/electron) + hartree energy : 0.4597089849E+02 ( 0.95773E+00/electron) + exc-corr energy : -0.5256021151E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007667922E+03 ( -0.95603E+01/ion) + + kinetic (planewave) : 0.1481540057E+03 ( 0.30865E+01/electron) + V_local (planewave) : -0.1455054374E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4175416485E+01 ( -0.86988E-01/electron) + V_Coul (planewave) : 0.9194179698E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6797060119E+02 ( -0.14161E+01/electron) + Virial Coefficient : -0.8485066436E+00 + + orbital energies: + 0.6139319E+00 ( 16.706eV) + 0.5968263E+00 ( 16.241eV) + 0.5789207E+00 ( 15.753eV) + 0.5716185E+00 ( 15.555eV) + 0.5544474E+00 ( 15.087eV) + 0.5337092E+00 ( 14.523eV) + 0.5207158E+00 ( 14.170eV) + 0.5170161E+00 ( 14.069eV) + 0.4923212E+00 ( 13.397eV) + 0.4859558E+00 ( 13.224eV) + 0.4666784E+00 ( 12.699eV) + 0.4615018E+00 ( 12.558eV) + 0.4549477E+00 ( 12.380eV) + 0.4288087E+00 ( 11.669eV) + 0.4281741E+00 ( 11.651eV) + 0.4130071E+00 ( 11.239eV) + 0.4115935E+00 ( 11.200eV) + 0.3962242E+00 ( 10.782eV) + 0.3839226E+00 ( 10.447eV) + 0.3577802E+00 ( 9.736eV) + 0.3507056E+00 ( 9.543eV) + 0.3344503E+00 ( 9.101eV) + 0.3260863E+00 ( 8.873eV) + 0.3125930E+00 ( 8.506eV) + 0.2993721E+00 ( 8.146eV) + 0.2931871E+00 ( 7.978eV) + 0.2859607E+00 ( 7.781eV) + 0.2759925E+00 ( 7.510eV) + 0.2524375E+00 ( 6.869eV) + 0.2246929E+00 ( 6.114eV) + 0.2018205E+00 ( 5.492eV) + 0.1982071E+00 ( 5.394eV) + 0.1904456E+00 ( 5.182eV) + 0.1667806E+00 ( 4.538eV) + 0.1614905E+00 ( 4.394eV) + 0.1282298E+00 ( 3.489eV) + -0.6980779E-01 ( -1.900eV) + -0.8048388E-01 ( -2.190eV) + -0.1264723E+00 ( -3.442eV) + -0.1527557E+00 ( -4.157eV) + -0.1577277E+00 ( -4.292eV) + -0.1768343E+00 ( -4.812eV) + -0.1860885E+00 ( -5.064eV) + -0.2430282E+00 ( -6.613eV) + -0.2525774E+00 ( -6.873eV) + -0.2853099E+00 ( -7.764eV) + -0.3088764E+00 ( -8.405eV) + -0.4084175E+00 ( -11.114eV) + + Total PSPW energy : -0.2088829534E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306414E+01 + main loop : 0.132960E+02 + epilogue : 0.378041E-01 + total : 0.163980E+02 + cputime/step: 0.158286E+00 ( 84 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.101644E+00 0.121005E-02 + dot products : 0.276104E+01 0.328696E-01 + geodesic : 0.241020E+01 0.286928E-01 + ffm_dgemm : 0.467912E+00 0.557038E-02 + fmf_dgemm : 0.186470E+01 0.221989E-01 + m_diagonalize : 0.447788E-01 0.533081E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296252E+00 0.352681E-02 + local pseudopotentials : 0.571966E-03 0.680912E-05 + non-local pseudopotentials : 0.352242E+01 0.419336E-01 + hartree potentials : 0.132225E-01 0.157410E-03 + ion-ion interaction : 0.118035E+01 0.140517E-01 + structure factors : 0.103896E+00 0.123686E-02 + phase factors : 0.591278E-04 0.703902E-06 + masking and packing : 0.375740E+00 0.447310E-02 + queue fft : 0.382380E+01 0.455214E-01 + queue fft (serial) : 0.207134E+01 0.246588E-01 + queue fft (message passing): 0.142469E+01 0.169606E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:27 2011 <<< + Line search: + step= 0.09 grad=-1.3D-01 hess= 3.3D+00 energy= -208.882953 mode=bracket + new step= 0.02 predicted energy= -208.898638 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.164 0.829 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.003 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.050 + alpha= 89.774 beta= 90.279 gamma= 91.789 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1680 waves 1680 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515663 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966414E+03 -0.57808E-04 0.72449E-02 + 20 -0.2088967398E+03 -0.71619E-06 0.28449E-05 + 30 -0.2088967412E+03 -0.10570E-07 0.33142E-07 + 40 -0.2088967412E+03 -0.87944E-09 0.27504E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967412E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2242212822E+02 ( 0.46713E+00/electron) + hartree energy : 0.4596650796E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5255993084E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007628007E+03 ( -0.95601E+01/ion) + + kinetic (planewave) : 0.1481809114E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455207265E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4200702438E+01 ( -0.87515E-01/electron) + V_Coul (planewave) : 0.9193301593E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6797037014E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8486840983E+00 + + orbital energies: + 0.6145072E+00 ( 16.722eV) + 0.6004212E+00 ( 16.338eV) + 0.5797458E+00 ( 15.776eV) + 0.5739029E+00 ( 15.617eV) + 0.5535337E+00 ( 15.063eV) + 0.5328704E+00 ( 14.500eV) + 0.5202511E+00 ( 14.157eV) + 0.5162398E+00 ( 14.048eV) + 0.4932160E+00 ( 13.421eV) + 0.4865874E+00 ( 13.241eV) + 0.4662294E+00 ( 12.687eV) + 0.4648468E+00 ( 12.649eV) + 0.4553513E+00 ( 12.391eV) + 0.4271643E+00 ( 11.624eV) + 0.4268434E+00 ( 11.615eV) + 0.4125516E+00 ( 11.226eV) + 0.4123547E+00 ( 11.221eV) + 0.3952409E+00 ( 10.755eV) + 0.3841825E+00 ( 10.454eV) + 0.3600433E+00 ( 9.797eV) + 0.3476607E+00 ( 9.460eV) + 0.3307775E+00 ( 9.001eV) + 0.3252335E+00 ( 8.850eV) + 0.3109781E+00 ( 8.462eV) + 0.3019176E+00 ( 8.216eV) + 0.2900302E+00 ( 7.892eV) + 0.2888633E+00 ( 7.860eV) + 0.2735769E+00 ( 7.444eV) + 0.2524765E+00 ( 6.870eV) + 0.2231418E+00 ( 6.072eV) + 0.1990209E+00 ( 5.416eV) + 0.1957267E+00 ( 5.326eV) + 0.1937190E+00 ( 5.271eV) + 0.1639703E+00 ( 4.462eV) + 0.1637735E+00 ( 4.457eV) + 0.1225241E+00 ( 3.334eV) + -0.6499581E-01 ( -1.769eV) + -0.8119864E-01 ( -2.210eV) + -0.1235851E+00 ( -3.363eV) + -0.1521304E+00 ( -4.140eV) + -0.1608046E+00 ( -4.376eV) + -0.1768344E+00 ( -4.812eV) + -0.1868100E+00 ( -5.083eV) + -0.2395870E+00 ( -6.520eV) + -0.2536065E+00 ( -6.901eV) + -0.2873420E+00 ( -7.819eV) + -0.3124520E+00 ( -8.502eV) + -0.4090638E+00 ( -11.131eV) + + Total PSPW energy : -0.2088967412E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304602E+01 + main loop : 0.127305E+02 + epilogue : 0.363598E-01 + total : 0.158129E+02 + cputime/step: 0.155250E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100270E+00 0.122280E-02 + dot products : 0.261374E+01 0.318748E-01 + geodesic : 0.235852E+01 0.287624E-01 + ffm_dgemm : 0.436879E+00 0.532779E-02 + fmf_dgemm : 0.175465E+01 0.213981E-01 + m_diagonalize : 0.419650E-01 0.511768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290132E+00 0.353819E-02 + local pseudopotentials : 0.577211E-03 0.703916E-05 + non-local pseudopotentials : 0.326419E+01 0.398072E-01 + hartree potentials : 0.128233E-01 0.156382E-03 + ion-ion interaction : 0.118239E+01 0.144194E-01 + structure factors : 0.100330E+00 0.122353E-02 + phase factors : 0.648499E-04 0.790852E-06 + masking and packing : 0.366605E+00 0.447079E-02 + queue fft : 0.371360E+01 0.452878E-01 + queue fft (serial) : 0.203931E+01 0.248696E-01 + queue fft (message passing): 0.136766E+01 0.166788E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.282 gamma= 91.767 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516528 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088979430E+03 -0.31382E-05 0.36208E-03 + 20 -0.2088979483E+03 -0.37246E-07 0.14762E-06 + 30 -0.2088979484E+03 -0.51052E-09 0.17300E-08 + 40 -0.2088979484E+03 -0.46097E-09 0.17904E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088979484E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241777894E+02 ( 0.46704E+00/electron) + hartree energy : 0.4596555562E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5255947622E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007604964E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481831951E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455220107E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4204715784E+01 ( -0.87598E-01/electron) + V_Coul (planewave) : 0.9193111124E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796980091E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487157810E+00 + + orbital energies: + 0.6148571E+00 ( 16.731eV) + 0.6012236E+00 ( 16.360eV) + 0.5797925E+00 ( 15.777eV) + 0.5743002E+00 ( 15.628eV) + 0.5534882E+00 ( 15.061eV) + 0.5327581E+00 ( 14.497eV) + 0.5201634E+00 ( 14.154eV) + 0.5161329E+00 ( 14.045eV) + 0.4935914E+00 ( 13.431eV) + 0.4868068E+00 ( 13.247eV) + 0.4671478E+00 ( 12.712eV) + 0.4647227E+00 ( 12.646eV) + 0.4553945E+00 ( 12.392eV) + 0.4268674E+00 ( 11.616eV) + 0.4266719E+00 ( 11.610eV) + 0.4125762E+00 ( 11.227eV) + 0.4122416E+00 ( 11.218eV) + 0.3948931E+00 ( 10.746eV) + 0.3842044E+00 ( 10.455eV) + 0.3604651E+00 ( 9.809eV) + 0.3470604E+00 ( 9.444eV) + 0.3302686E+00 ( 8.987eV) + 0.3246207E+00 ( 8.833eV) + 0.3105415E+00 ( 8.450eV) + 0.3024508E+00 ( 8.230eV) + 0.2895872E+00 ( 7.880eV) + 0.2893933E+00 ( 7.875eV) + 0.2729719E+00 ( 7.428eV) + 0.2524875E+00 ( 6.871eV) + 0.2227540E+00 ( 6.061eV) + 0.1984621E+00 ( 5.400eV) + 0.1951210E+00 ( 5.310eV) + 0.1944758E+00 ( 5.292eV) + 0.1643642E+00 ( 4.473eV) + 0.1632494E+00 ( 4.442eV) + 0.1213445E+00 ( 3.302eV) + -0.6395246E-01 ( -1.740eV) + -0.8140372E-01 ( -2.215eV) + -0.1230879E+00 ( -3.349eV) + -0.1519216E+00 ( -4.134eV) + -0.1614876E+00 ( -4.394eV) + -0.1767841E+00 ( -4.811eV) + -0.1868733E+00 ( -5.085eV) + -0.2389915E+00 ( -6.503eV) + -0.2538845E+00 ( -6.909eV) + -0.2878222E+00 ( -7.832eV) + -0.3131762E+00 ( -8.522eV) + -0.4091775E+00 ( -11.134eV) + + Total PSPW energy : -0.2088979484E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306968E+01 + main loop : 0.112606E+02 + epilogue : 0.373981E-01 + total : 0.143677E+02 + cputime/step: 0.154255E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.897400E-01 0.122932E-02 + dot products : 0.214069E+01 0.293245E-01 + geodesic : 0.198702E+01 0.272194E-01 + ffm_dgemm : 0.378843E+00 0.518963E-02 + fmf_dgemm : 0.158040E+01 0.216493E-01 + m_diagonalize : 0.364051E-01 0.498700E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258652E+00 0.354318E-02 + local pseudopotentials : 0.577927E-03 0.791680E-05 + non-local pseudopotentials : 0.286706E+01 0.392747E-01 + hartree potentials : 0.110948E-01 0.151984E-03 + ion-ion interaction : 0.118739E+01 0.162656E-01 + structure factors : 0.938153E-01 0.128514E-02 + phase factors : 0.610352E-04 0.836098E-06 + masking and packing : 0.323376E+00 0.442981E-02 + queue fft : 0.329730E+01 0.451685E-01 + queue fft (serial) : 0.182098E+01 0.249450E-01 + queue fft (message passing): 0.120526E+01 0.165104E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:57 2011 <<< +warning: line search wanted E= -208.898638 found E= -208.896741 Backtracked to alpha= 0.01 + + -------- + Step 111 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06376311 5.29161692 3.28773432 + 2 Si 14.0000 4.12758564 5.50996153 7.54319730 + 3 Si 14.0000 1.07471868 9.77533199 4.38998221 + 4 Si 14.0000 4.11663006 1.02624646 6.44094941 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.82873911 7.68907320 8.98055458 + 7 Mg 12.0000 4.36260963 3.11250525 1.85037704 + 8 O 8.0000 0.97112862 8.22160352 1.86993296 + 9 O 8.0000 4.22022012 2.57997493 8.96099866 + 10 O 8.0000 3.58204559 6.72076980 4.33572843 + 11 O 8.0000 1.60930316 4.08080865 6.49520319 + 12 O 8.0000 1.60486327 4.45381270 0.42781040 + 13 O 8.0000 3.58648547 6.34776575 10.40312122 + 14 O 8.0000 1.71528718 1.37639478 2.72159739 + 15 O 8.0000 3.47606157 9.42518367 8.10933423 + 16 O 8.0000 4.52808771 10.39707754 3.92703115 + 17 O 8.0000 0.66326104 0.40450090 6.90390047 + 18 O 8.0000 -0.04161265 7.33039897 5.87138663 + 19 O 8.0000 5.23296140 3.47117948 4.95954500 + 20 H 1.0000 4.61018105 7.43270004 2.93990231 + 21 H 1.0000 0.58116770 3.36887841 7.89102932 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.282 gamma= 91.767 + omega= 730.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:57 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.573 -0.162 0.829 > + a2=< -0.075 10.966 0.037 > + a3=< -1.307 -0.003 9.965 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.014 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.967 c= 10.051 + alpha= 89.775 beta= 90.282 gamma= 91.767 + omega= 730.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516528 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088979484E+03 -0.14144E-09 0.19270E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088979484E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2241777914E+02 ( 0.46704E+00/electron) + hartree energy : 0.4596555585E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5255947630E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007604964E+03 ( -0.95600E+01/ion) + + kinetic (planewave) : 0.1481831952E+03 ( 0.30871E+01/electron) + V_local (planewave) : -0.1455220110E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4204715717E+01 ( -0.87598E-01/electron) + V_Coul (planewave) : 0.9193111170E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6796980102E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487157798E+00 + + orbital energies: + 0.6148571E+00 ( 16.731eV) + 0.6012236E+00 ( 16.360eV) + 0.5797925E+00 ( 15.777eV) + 0.5743002E+00 ( 15.628eV) + 0.5534882E+00 ( 15.061eV) + 0.5327581E+00 ( 14.497eV) + 0.5201634E+00 ( 14.154eV) + 0.5161329E+00 ( 14.045eV) + 0.4935914E+00 ( 13.431eV) + 0.4868068E+00 ( 13.247eV) + 0.4671478E+00 ( 12.712eV) + 0.4647227E+00 ( 12.646eV) + 0.4553946E+00 ( 12.392eV) + 0.4268674E+00 ( 11.616eV) + 0.4266719E+00 ( 11.610eV) + 0.4125762E+00 ( 11.227eV) + 0.4122417E+00 ( 11.218eV) + 0.3948931E+00 ( 10.746eV) + 0.3842044E+00 ( 10.455eV) + 0.3604651E+00 ( 9.809eV) + 0.3470604E+00 ( 9.444eV) + 0.3302686E+00 ( 8.987eV) + 0.3246207E+00 ( 8.833eV) + 0.3105415E+00 ( 8.450eV) + 0.3024508E+00 ( 8.230eV) + 0.2895872E+00 ( 7.880eV) + 0.2893933E+00 ( 7.875eV) + 0.2729719E+00 ( 7.428eV) + 0.2524875E+00 ( 6.871eV) + 0.2227540E+00 ( 6.061eV) + 0.1984621E+00 ( 5.400eV) + 0.1951210E+00 ( 5.310eV) + 0.1944758E+00 ( 5.292eV) + 0.1643642E+00 ( 4.473eV) + 0.1632494E+00 ( 4.442eV) + 0.1213445E+00 ( 3.302eV) + -0.6395246E-01 ( -1.740eV) + -0.8140371E-01 ( -2.215eV) + -0.1230879E+00 ( -3.349eV) + -0.1519216E+00 ( -4.134eV) + -0.1614876E+00 ( -4.394eV) + -0.1767841E+00 ( -4.811eV) + -0.1868733E+00 ( -5.085eV) + -0.2389915E+00 ( -6.503eV) + -0.2538845E+00 ( -6.909eV) + -0.2878222E+00 ( -7.832eV) + -0.3131762E+00 ( -8.522eV) + -0.4091775E+00 ( -11.134eV) + + Total PSPW energy : -0.2088979484E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00132 -0.00958 0.00773 ) + 2 Si ( 0.00132 0.00958 -0.00773 ) + 3 Si ( 0.00876 -0.00808 -0.00480 ) + 4 Si ( -0.00876 0.00808 0.00480 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01130 -0.00742 -0.00193 ) + 7 Mg ( 0.01130 0.00742 0.00193 ) + 8 O ( 0.00894 -0.00344 0.00073 ) + 9 O ( -0.00894 0.00344 -0.00073 ) + 10 O ( 0.01329 0.00157 0.00854 ) + 11 O ( -0.01329 -0.00157 -0.00854 ) + 12 O ( 0.00187 -0.00853 0.00314 ) + 13 O ( -0.00187 0.00853 -0.00314 ) + 14 O ( -0.00472 0.00280 0.00931 ) + 15 O ( 0.00472 -0.00280 -0.00931 ) + 16 O ( -0.01014 -0.00009 0.02095 ) + 17 O ( 0.01014 0.00009 -0.02095 ) + 18 O ( 0.02008 -0.02254 -0.02914 ) + 19 O ( -0.02008 0.02254 0.02914 ) + 20 H ( -0.00429 -0.00587 -0.01512 ) + 21 H ( 0.00429 0.00587 0.01512 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.852713E-01 + |F|/nion = 0.406054E-02 + max|Fatom|= 0.419571E-01 ( 2.158eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04996 0.04842 -0.02677 ) + ( 0.07420 0.02150 -0.02827 ) + ( -0.01576 -0.02022 0.09297 ) + =================================================== + |S| = 0.14705E+00 + pressure = 0.548E-01 au + = 0.161E+02 Mbar + = 0.161E+04 GPa + = 0.159E+08 atm + + + dE/da = 0.04577 + dE/db = 0.02109 + dE/dc = 0.09567 + dE/dalpha = 0.28744 + dE/dbeta = 0.14713 + dE/dgamma = -0.49923 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224098E+00 + main loop : 0.560884E+01 + epilogue : 0.373750E-01 + total : 0.587032E+01 + cputime/step: 0.140221E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.342646E-01 0.856614E-02 + dot products : 0.370157E+00 0.925391E-01 + geodesic : 0.453529E-01 0.113382E-01 + ffm_dgemm : 0.139053E-01 0.347632E-02 + fmf_dgemm : 0.417221E-01 0.104305E-01 + m_diagonalize : 0.242710E-02 0.606775E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141606E-01 0.354016E-02 + local pseudopotentials : 0.448895E-02 0.112224E-02 + non-local pseudopotentials : 0.603746E+00 0.150937E+00 + hartree potentials : 0.633001E-03 0.158250E-03 + ion-ion interaction : 0.124394E+01 0.310985E+00 + structure factors : 0.325184E-01 0.812960E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.441833E-01 0.110458E-01 + queue fft : 0.179624E+00 0.449060E-01 + queue fft (serial) : 0.994852E-01 0.248713E-01 + queue fft (message passing): 0.654328E-01 0.163582E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 111 -208.89794838 -6.8D-04 0.31654 0.09834 0.00026 0.00085 9287.5 + ok ok + + Forcing step in negative mode 1 eval=-2.7D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.43 + Restricting overall step due to uphill motion. alpha= 0.39 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99946338701979 48.00000000000001 5.3661298021268067E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.236 0.835 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.020 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.961 c= 10.046 + alpha= 89.739 beta= 90.203 gamma= 92.430 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520393 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965693E+03 -0.23752E-03 0.29069E-01 + 20 -0.2088969839E+03 -0.30737E-05 0.12664E-04 + 30 -0.2088969896E+03 -0.45921E-07 0.13853E-06 + 40 -0.2088969897E+03 -0.10072E-08 0.15814E-08 + 50 -0.2088969897E+03 -0.56400E-09 0.30309E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969897E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2249324696E+02 ( 0.46861E+00/electron) + hartree energy : 0.4598650608E+02 ( 0.95805E+00/electron) + exc-corr energy : -0.5258148638E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2008206373E+03 ( -0.95629E+01/ion) + + kinetic (planewave) : 0.1482601896E+03 ( 0.30888E+01/electron) + V_local (planewave) : -0.1455547006E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4186861119E+01 ( -0.87226E-01/electron) + V_Coul (planewave) : 0.9197301216E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6799839309E+02 ( -0.14166E+01/electron) + Virial Coefficient : -0.8482853218E+00 + + orbital energies: + 0.6133023E+00 ( 16.689eV) + 0.5941934E+00 ( 16.169eV) + 0.5779669E+00 ( 15.727eV) + 0.5692502E+00 ( 15.490eV) + 0.5553716E+00 ( 15.113eV) + 0.5344918E+00 ( 14.544eV) + 0.5218710E+00 ( 14.201eV) + 0.5184797E+00 ( 14.109eV) + 0.4933540E+00 ( 13.425eV) + 0.4862530E+00 ( 13.232eV) + 0.4692889E+00 ( 12.770eV) + 0.4576243E+00 ( 12.453eV) + 0.4535975E+00 ( 12.343eV) + 0.4316627E+00 ( 11.746eV) + 0.4290893E+00 ( 11.676eV) + 0.4140915E+00 ( 11.268eV) + 0.4107785E+00 ( 11.178eV) + 0.3975775E+00 ( 10.819eV) + 0.3833358E+00 ( 10.431eV) + 0.3566677E+00 ( 9.705eV) + 0.3553446E+00 ( 9.669eV) + 0.3368128E+00 ( 9.165eV) + 0.3268064E+00 ( 8.893eV) + 0.3143508E+00 ( 8.554eV) + 0.2972104E+00 ( 8.088eV) + 0.2955222E+00 ( 8.042eV) + 0.2841473E+00 ( 7.732eV) + 0.2777663E+00 ( 7.558eV) + 0.2520673E+00 ( 6.859eV) + 0.2260389E+00 ( 6.151eV) + 0.2035590E+00 ( 5.539eV) + 0.2004626E+00 ( 5.455eV) + 0.1885696E+00 ( 5.131eV) + 0.1704862E+00 ( 4.639eV) + 0.1592152E+00 ( 4.333eV) + 0.1329492E+00 ( 3.618eV) + -0.7292869E-01 ( -1.985eV) + -0.7967786E-01 ( -2.168eV) + -0.1286777E+00 ( -3.502eV) + -0.1525217E+00 ( -4.150eV) + -0.1546113E+00 ( -4.207eV) + -0.1764679E+00 ( -4.802eV) + -0.1840082E+00 ( -5.007eV) + -0.2462110E+00 ( -6.700eV) + -0.2519859E+00 ( -6.857eV) + -0.2830842E+00 ( -7.703eV) + -0.3053021E+00 ( -8.308eV) + -0.4074563E+00 ( -11.088eV) + + Total PSPW energy : -0.2088969897E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307317E+01 + main loop : 0.148493E+02 + epilogue : 0.372369E-01 + total : 0.179597E+02 + cputime/step: 0.159670E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114065E+00 0.122651E-02 + dot products : 0.298092E+01 0.320529E-01 + geodesic : 0.277482E+01 0.298367E-01 + ffm_dgemm : 0.499996E+00 0.537630E-02 + fmf_dgemm : 0.207933E+01 0.223584E-01 + m_diagonalize : 0.484736E-01 0.521221E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.329652E+00 0.354464E-02 + local pseudopotentials : 0.591993E-03 0.636552E-05 + non-local pseudopotentials : 0.383049E+01 0.411881E-01 + hartree potentials : 0.142934E-01 0.153693E-03 + ion-ion interaction : 0.148258E+01 0.159418E-01 + structure factors : 0.120294E+00 0.129348E-02 + phase factors : 0.731945E-04 0.787038E-06 + masking and packing : 0.409896E+00 0.440749E-02 + queue fft : 0.423353E+01 0.455218E-01 + queue fft (serial) : 0.230150E+01 0.247473E-01 + queue fft (message passing): 0.157717E+01 0.169588E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:21 2011 <<< + Line search: + step= 0.39 grad=-6.0D-02 hess= 1.6D-01 energy= -208.896990 mode=bracket + new step= 0.19 predicted energy= -208.903566 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994486331411 47.99999999999999 5.5136685887191561E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.198 0.832 > + a2=< -0.077 10.964 0.038 > + a3=< -1.305 -0.001 9.963 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.625 b= 10.964 c= 10.049 + alpha= 89.758 beta= 90.244 gamma= 92.085 + omega= 729.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1675 waves 1675 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516745 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088858398E+03 -0.62531E-04 0.79105E-02 + 20 -0.2088859476E+03 -0.81555E-06 0.28734E-05 + 30 -0.2088859491E+03 -0.13307E-07 0.37662E-07 + 40 -0.2088859491E+03 -0.95154E-09 0.41597E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088859491E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2245553931E+02 ( 0.46782E+00/electron) + hartree energy : 0.4595800567E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5256703951E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007960219E+03 ( -0.95617E+01/ion) + + kinetic (planewave) : 0.1481861857E+03 ( 0.30872E+01/electron) + V_local (planewave) : -0.1454872503E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4179828807E+01 ( -0.87080E-01/electron) + V_Coul (planewave) : 0.9191601134E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6797957867E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8484640171E+00 + + orbital energies: + 0.6136172E+00 ( 16.698eV) + 0.5984612E+00 ( 16.285eV) + 0.5792899E+00 ( 15.763eV) + 0.5721059E+00 ( 15.568eV) + 0.5542180E+00 ( 15.081eV) + 0.5339349E+00 ( 14.529eV) + 0.5209192E+00 ( 14.175eV) + 0.5174099E+00 ( 14.080eV) + 0.4927956E+00 ( 13.410eV) + 0.4865635E+00 ( 13.240eV) + 0.4662219E+00 ( 12.687eV) + 0.4630316E+00 ( 12.600eV) + 0.4545763E+00 ( 12.370eV) + 0.4282029E+00 ( 11.652eV) + 0.4280978E+00 ( 11.649eV) + 0.4138509E+00 ( 11.262eV) + 0.4115699E+00 ( 11.199eV) + 0.3962915E+00 ( 10.784eV) + 0.3840852E+00 ( 10.452eV) + 0.3588629E+00 ( 9.765eV) + 0.3500385E+00 ( 9.525eV) + 0.3339756E+00 ( 9.088eV) + 0.3264665E+00 ( 8.884eV) + 0.3128388E+00 ( 8.513eV) + 0.3001204E+00 ( 8.167eV) + 0.2924941E+00 ( 7.959eV) + 0.2870563E+00 ( 7.811eV) + 0.2751573E+00 ( 7.487eV) + 0.2522921E+00 ( 6.865eV) + 0.2242751E+00 ( 6.103eV) + 0.2010541E+00 ( 5.471eV) + 0.1976789E+00 ( 5.379eV) + 0.1916197E+00 ( 5.214eV) + 0.1660137E+00 ( 4.517eV) + 0.1625092E+00 ( 4.422eV) + 0.1270562E+00 ( 3.457eV) + -0.6828439E-01 ( -1.858eV) + -0.8056700E-01 ( -2.192eV) + -0.1253429E+00 ( -3.411eV) + -0.1525821E+00 ( -4.152eV) + -0.1583434E+00 ( -4.309eV) + -0.1769328E+00 ( -4.815eV) + -0.1859962E+00 ( -5.061eV) + -0.2418778E+00 ( -6.582eV) + -0.2530596E+00 ( -6.886eV) + -0.2856771E+00 ( -7.774eV) + -0.3097284E+00 ( -8.428eV) + -0.4085913E+00 ( -11.118eV) + + Total PSPW energy : -0.2088859491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307793E+01 + main loop : 0.132891E+02 + epilogue : 0.413830E-01 + total : 0.164084E+02 + cputime/step: 0.158204E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104047E+00 0.123866E-02 + dot products : 0.268702E+01 0.319884E-01 + geodesic : 0.238629E+01 0.284082E-01 + ffm_dgemm : 0.453372E+00 0.539729E-02 + fmf_dgemm : 0.188863E+01 0.224837E-01 + m_diagonalize : 0.439451E-01 0.523156E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.297765E+00 0.354482E-02 + local pseudopotentials : 0.586987E-03 0.698794E-05 + non-local pseudopotentials : 0.354026E+01 0.421460E-01 + hartree potentials : 0.131612E-01 0.156681E-03 + ion-ion interaction : 0.118649E+01 0.141249E-01 + structure factors : 0.104082E+00 0.123907E-02 + phase factors : 0.660419E-04 0.786214E-06 + masking and packing : 0.373158E+00 0.444236E-02 + queue fft : 0.386213E+01 0.459777E-01 + queue fft (serial) : 0.209376E+01 0.249257E-01 + queue fft (message passing): 0.144278E+01 0.171759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991019252164 47.99999999999999 8.9807478360626192E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.572 -0.171 0.830 > + a2=< -0.076 10.966 0.037 > + a3=< -1.306 -0.002 9.965 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.015 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.627 b= 10.966 c= 10.050 + alpha= 89.771 beta= 90.273 gamma= 91.846 + omega= 729.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1677 waves 1677 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516298 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088781624E+03 -0.33733E-04 0.38849E-02 + 20 -0.2088782205E+03 -0.42907E-06 0.18668E-05 + 30 -0.2088782213E+03 -0.62925E-08 0.19672E-07 + 40 -0.2088782213E+03 -0.86158E-09 0.14888E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088782213E+03 ( -0.99466E+01/ion) + total orbital energy: 0.2242983687E+02 ( 0.46729E+00/electron) + hartree energy : 0.4594778251E+02 ( 0.95725E+00/electron) + exc-corr energy : -0.5255783977E+02 ( -0.10950E+01/electron) + ion-ion energy : -0.2007700016E+03 ( -0.95605E+01/ion) + + kinetic (planewave) : 0.1481404521E+03 ( 0.30863E+01/electron) + V_local (planewave) : -0.1454632855E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4175329077E+01 ( -0.86986E-01/electron) + V_Coul (planewave) : 0.9189556502E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6796756571E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8485907357E+00 + + orbital energies: + 0.6145054E+00 ( 16.722eV) + 0.6010842E+00 ( 16.356eV) + 0.5799031E+00 ( 15.780eV) + 0.5738506E+00 ( 15.615eV) + 0.5536567E+00 ( 15.066eV) + 0.5333728E+00 ( 14.514eV) + 0.5204483E+00 ( 14.162eV) + 0.5164352E+00 ( 14.053eV) + 0.4931979E+00 ( 13.421eV) + 0.4866034E+00 ( 13.241eV) + 0.4662040E+00 ( 12.686eV) + 0.4652564E+00 ( 12.660eV) + 0.4551583E+00 ( 12.386eV) + 0.4273713E+00 ( 11.629eV) + 0.4268270E+00 ( 11.615eV) + 0.4128278E+00 ( 11.234eV) + 0.4123556E+00 ( 11.221eV) + 0.3953523E+00 ( 10.758eV) + 0.3842754E+00 ( 10.457eV) + 0.3600221E+00 ( 9.797eV) + 0.3478698E+00 ( 9.466eV) + 0.3310627E+00 ( 9.009eV) + 0.3255179E+00 ( 8.858eV) + 0.3114757E+00 ( 8.476eV) + 0.3019270E+00 ( 8.216eV) + 0.2902402E+00 ( 7.898eV) + 0.2890343E+00 ( 7.865eV) + 0.2736904E+00 ( 7.448eV) + 0.2523230E+00 ( 6.866eV) + 0.2231957E+00 ( 6.074eV) + 0.1991655E+00 ( 5.420eV) + 0.1958235E+00 ( 5.329eV) + 0.1937462E+00 ( 5.272eV) + 0.1640385E+00 ( 4.464eV) + 0.1639357E+00 ( 4.461eV) + 0.1228672E+00 ( 3.343eV) + -0.6520205E-01 ( -1.774eV) + -0.8123819E-01 ( -2.211eV) + -0.1237070E+00 ( -3.366eV) + -0.1522976E+00 ( -4.144eV) + -0.1608408E+00 ( -4.377eV) + -0.1770497E+00 ( -4.818eV) + -0.1868492E+00 ( -5.084eV) + -0.2397952E+00 ( -6.525eV) + -0.2537584E+00 ( -6.905eV) + -0.2873219E+00 ( -7.818eV) + -0.3124799E+00 ( -8.503eV) + -0.4091629E+00 ( -11.134eV) + + Total PSPW energy : -0.2088782213E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308537E+01 + main loop : 0.128678E+02 + epilogue : 0.378561E-01 + total : 0.159911E+02 + cputime/step: 0.160848E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.988443E-01 0.123555E-02 + dot products : 0.257059E+01 0.321324E-01 + geodesic : 0.223402E+01 0.279253E-01 + ffm_dgemm : 0.430391E+00 0.537989E-02 + fmf_dgemm : 0.180824E+01 0.226030E-01 + m_diagonalize : 0.415618E-01 0.519523E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282583E+00 0.353228E-02 + local pseudopotentials : 0.574112E-03 0.717640E-05 + non-local pseudopotentials : 0.344100E+01 0.430126E-01 + hartree potentials : 0.126328E-01 0.157911E-03 + ion-ion interaction : 0.118279E+01 0.147849E-01 + structure factors : 0.103338E+00 0.129173E-02 + phase factors : 0.538826E-04 0.673532E-06 + masking and packing : 0.366756E+00 0.458445E-02 + queue fft : 0.374460E+01 0.468075E-01 + queue fft (serial) : 0.199944E+01 0.249930E-01 + queue fft (message passing): 0.142612E+01 0.178265E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.153 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.292 gamma= 91.687 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516947 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088985751E+03 -0.17455E-04 0.17610E-02 + 20 -0.2088986054E+03 -0.22131E-06 0.10142E-05 + 30 -0.2088986058E+03 -0.33895E-08 0.10443E-07 + 40 -0.2088986058E+03 -0.81677E-09 0.63109E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088986058E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2240978707E+02 ( 0.46687E+00/electron) + hartree energy : 0.4596722287E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5255706307E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007507841E+03 ( -0.95596E+01/ion) + + kinetic (planewave) : 0.1481782379E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455271556E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4209063793E+01 ( -0.87689E-01/electron) + V_Coul (planewave) : 0.9193444574E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6796667718E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487646540E+00 + + orbital energies: + 0.6152007E+00 ( 16.741eV) + 0.6018431E+00 ( 16.377eV) + 0.5799371E+00 ( 15.781eV) + 0.5748231E+00 ( 15.642eV) + 0.5532286E+00 ( 15.054eV) + 0.5326080E+00 ( 14.493eV) + 0.5200336E+00 ( 14.151eV) + 0.5159252E+00 ( 14.039eV) + 0.4939635E+00 ( 13.442eV) + 0.4869270E+00 ( 13.250eV) + 0.4680229E+00 ( 12.736eV) + 0.4645467E+00 ( 12.641eV) + 0.4554626E+00 ( 12.394eV) + 0.4264781E+00 ( 11.605eV) + 0.4263893E+00 ( 11.603eV) + 0.4126977E+00 ( 11.230eV) + 0.4116134E+00 ( 11.201eV) + 0.3945532E+00 ( 10.736eV) + 0.3841466E+00 ( 10.453eV) + 0.3607050E+00 ( 9.815eV) + 0.3466067E+00 ( 9.432eV) + 0.3298933E+00 ( 8.977eV) + 0.3237662E+00 ( 8.810eV) + 0.3100165E+00 ( 8.436eV) + 0.3030013E+00 ( 8.245eV) + 0.2903445E+00 ( 7.901eV) + 0.2887171E+00 ( 7.856eV) + 0.2725558E+00 ( 7.417eV) + 0.2525407E+00 ( 6.872eV) + 0.2223370E+00 ( 6.050eV) + 0.1979155E+00 ( 5.386eV) + 0.1950834E+00 ( 5.309eV) + 0.1944135E+00 ( 5.290eV) + 0.1646902E+00 ( 4.481eV) + 0.1628804E+00 ( 4.432eV) + 0.1199952E+00 ( 3.265eV) + -0.6287330E-01 ( -1.711eV) + -0.8167497E-01 ( -2.223eV) + -0.1226459E+00 ( -3.337eV) + -0.1517471E+00 ( -4.129eV) + -0.1623039E+00 ( -4.417eV) + -0.1766485E+00 ( -4.807eV) + -0.1869533E+00 ( -5.087eV) + -0.2384291E+00 ( -6.488eV) + -0.2540993E+00 ( -6.914eV) + -0.2883335E+00 ( -7.846eV) + -0.3139804E+00 ( -8.544eV) + -0.4092796E+00 ( -11.137eV) + + Total PSPW energy : -0.2088986058E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304788E+01 + main loop : 0.127934E+02 + epilogue : 0.374429E-01 + total : 0.158787E+02 + cputime/step: 0.161942E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.972023E-01 0.123041E-02 + dot products : 0.264246E+01 0.334489E-01 + geodesic : 0.237337E+01 0.300426E-01 + ffm_dgemm : 0.419479E+00 0.530986E-02 + fmf_dgemm : 0.177390E+01 0.224544E-01 + m_diagonalize : 0.403061E-01 0.510204E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278820E+00 0.352937E-02 + local pseudopotentials : 0.588894E-03 0.745435E-05 + non-local pseudopotentials : 0.340453E+01 0.430953E-01 + hartree potentials : 0.130885E-01 0.165677E-03 + ion-ion interaction : 0.118194E+01 0.149613E-01 + structure factors : 0.100717E+00 0.127490E-02 + phase factors : 0.689030E-04 0.872189E-06 + masking and packing : 0.355134E+00 0.449537E-02 + queue fft : 0.364849E+01 0.461835E-01 + queue fft (serial) : 0.196397E+01 0.248604E-01 + queue fft (message passing): 0.137152E+01 0.173610E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.576 -0.135 0.827 > + a2=< -0.074 10.968 0.036 > + a3=< -1.308 -0.005 9.967 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.012 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.629 b= 10.969 c= 10.052 + alpha= 89.788 beta= 90.311 gamma= 91.528 + omega= 730.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1684 waves 1684 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088941120E+03 -0.15470E-04 0.17458E-02 + 20 -0.2088941381E+03 -0.18461E-06 0.82596E-06 + 30 -0.2088941384E+03 -0.28655E-08 0.79584E-08 + 40 -0.2088941384E+03 -0.83091E-09 0.41955E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088941384E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2239547993E+02 ( 0.46657E+00/electron) + hartree energy : 0.4596618730E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5255085446E+02 ( -0.10948E+01/electron) + ion-ion energy : -0.2007311641E+03 ( -0.95586E+01/ion) + + kinetic (planewave) : 0.1481490442E+03 ( 0.30864E+01/electron) + V_local (planewave) : -0.1455230031E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4204348230E+01 ( -0.87591E-01/electron) + V_Coul (planewave) : 0.9193237460E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6795858754E+02 ( -0.14158E+01/electron) + Virial Coefficient : -0.8488314247E+00 + + orbital energies: + 0.6160669E+00 ( 16.764eV) + 0.6030155E+00 ( 16.409eV) + 0.5800870E+00 ( 15.785eV) + 0.5757299E+00 ( 15.667eV) + 0.5530356E+00 ( 15.049eV) + 0.5322484E+00 ( 14.483eV) + 0.5198084E+00 ( 14.145eV) + 0.5155504E+00 ( 14.029eV) + 0.4948366E+00 ( 13.465eV) + 0.4871988E+00 ( 13.257eV) + 0.4695342E+00 ( 12.777eV) + 0.4643605E+00 ( 12.636eV) + 0.4556765E+00 ( 12.400eV) + 0.4259243E+00 ( 11.590eV) + 0.4256702E+00 ( 11.583eV) + 0.4131098E+00 ( 11.241eV) + 0.4105442E+00 ( 11.172eV) + 0.3938421E+00 ( 10.717eV) + 0.3839788E+00 ( 10.449eV) + 0.3612667E+00 ( 9.831eV) + 0.3457862E+00 ( 9.409eV) + 0.3296657E+00 ( 8.971eV) + 0.3217187E+00 ( 8.754eV) + 0.3088118E+00 ( 8.403eV) + 0.3039514E+00 ( 8.271eV) + 0.2918981E+00 ( 7.943eV) + 0.2874173E+00 ( 7.821eV) + 0.2719101E+00 ( 7.399eV) + 0.2526528E+00 ( 6.875eV) + 0.2215146E+00 ( 6.028eV) + 0.1978846E+00 ( 5.385eV) + 0.1950276E+00 ( 5.307eV) + 0.1930479E+00 ( 5.253eV) + 0.1652877E+00 ( 4.498eV) + 0.1623617E+00 ( 4.418eV) + 0.1176197E+00 ( 3.201eV) + -0.6087676E-01 ( -1.657eV) + -0.8234158E-01 ( -2.241eV) + -0.1219720E+00 ( -3.319eV) + -0.1514008E+00 ( -4.120eV) + -0.1639454E+00 ( -4.461eV) + -0.1763097E+00 ( -4.798eV) + -0.1869687E+00 ( -5.088eV) + -0.2375265E+00 ( -6.463eV) + -0.2546066E+00 ( -6.928eV) + -0.2893815E+00 ( -7.875eV) + -0.3155165E+00 ( -8.586eV) + -0.4094543E+00 ( -11.142eV) + + Total PSPW energy : -0.2088941384E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304730E+01 + main loop : 0.120432E+02 + epilogue : 0.369191E-01 + total : 0.151274E+02 + cputime/step: 0.158463E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.935867E-01 0.123140E-02 + dot products : 0.245717E+01 0.323312E-01 + geodesic : 0.207422E+01 0.272923E-01 + ffm_dgemm : 0.404850E+00 0.532698E-02 + fmf_dgemm : 0.164769E+01 0.216801E-01 + m_diagonalize : 0.393012E-01 0.517120E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267845E+00 0.352428E-02 + local pseudopotentials : 0.594854E-03 0.782703E-05 + non-local pseudopotentials : 0.320249E+01 0.421380E-01 + hartree potentials : 0.117185E-01 0.154191E-03 + ion-ion interaction : 0.118119E+01 0.155419E-01 + structure factors : 0.994189E-01 0.130814E-02 + phase factors : 0.622272E-04 0.818780E-06 + masking and packing : 0.343960E+00 0.452579E-02 + queue fft : 0.346998E+01 0.456577E-01 + queue fft (serial) : 0.187633E+01 0.246886E-01 + queue fft (message passing): 0.129559E+01 0.170473E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:24 2011 <<< +warning: line search wanted E= -208.903566 found E= -208.885949 Flipped sign to alpha=-0.05 + + -------- + Step 112 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06420186 5.29511749 3.28366737 + 2 Si 14.0000 4.12795839 5.51556464 7.54679827 + 3 Si 14.0000 1.07291370 9.77850456 4.39119877 + 4 Si 14.0000 4.11924656 1.03217757 6.43926687 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.83174768 7.69608503 8.98219855 + 7 Mg 12.0000 4.36041257 3.11459710 1.84826710 + 8 O 8.0000 0.96830848 8.22498594 1.87006446 + 9 O 8.0000 4.22385177 2.58569619 8.96040118 + 10 O 8.0000 3.58289595 6.72631437 4.33521732 + 11 O 8.0000 1.60926430 4.08436775 6.49524832 + 12 O 8.0000 1.60536830 4.45763559 0.42408308 + 13 O 8.0000 3.58679195 6.35304653 10.40638256 + 14 O 8.0000 1.71436352 1.37816203 2.72248037 + 15 O 8.0000 3.47779673 9.43252010 8.10798527 + 16 O 8.0000 4.52828630 10.40492243 3.92452977 + 17 O 8.0000 0.66387395 0.40575970 6.90593587 + 18 O 8.0000 -0.04364718 7.33272349 5.87286280 + 19 O 8.0000 5.23580743 3.47795864 4.95760284 + 20 H 1.0000 4.62537607 7.46369379 2.96998723 + 21 H 1.0000 0.56678418 3.34698834 7.86047841 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.574 -0.153 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + a= 6.628 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.292 gamma= 91.687 + omega= 730.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996241559444 48.00000000000000 3.7584405561119638E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.574 -0.153 0.828 > + a2=< -0.075 10.967 0.037 > + a3=< -1.307 -0.003 9.966 > + reciprocal: b1=< 0.940 0.006 0.123 > + b2=< 0.013 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.628 b= 10.967 c= 10.051 + alpha= 89.780 beta= 90.292 gamma= 91.687 + omega= 730.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1683 waves 1683 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516947 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088985814E+03 -0.14162E-04 0.17444E-02 + 20 -0.2088986055E+03 -0.16907E-06 0.75788E-06 + 30 -0.2088986058E+03 -0.24693E-08 0.72309E-08 + 40 -0.2088986058E+03 -0.74877E-09 0.37000E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088986058E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2240978161E+02 ( 0.46687E+00/electron) + hartree energy : 0.4596721746E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5255706318E+02 ( -0.10949E+01/electron) + ion-ion energy : -0.2007507841E+03 ( -0.95596E+01/ion) + + kinetic (planewave) : 0.1481782381E+03 ( 0.30870E+01/electron) + V_local (planewave) : -0.1455271528E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4209061304E+01 ( -0.87689E-01/electron) + V_Coul (planewave) : 0.9193443493E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6796667734E+02 ( -0.14160E+01/electron) + Virial Coefficient : -0.8487646911E+00 + + orbital energies: + 0.6152006E+00 ( 16.741eV) + 0.6018431E+00 ( 16.377eV) + 0.5799371E+00 ( 15.781eV) + 0.5748232E+00 ( 15.642eV) + 0.5532287E+00 ( 15.054eV) + 0.5326079E+00 ( 14.493eV) + 0.5200335E+00 ( 14.151eV) + 0.5159251E+00 ( 14.039eV) + 0.4939634E+00 ( 13.442eV) + 0.4869268E+00 ( 13.250eV) + 0.4680229E+00 ( 12.736eV) + 0.4645467E+00 ( 12.641eV) + 0.4554626E+00 ( 12.394eV) + 0.4264782E+00 ( 11.605eV) + 0.4263894E+00 ( 11.603eV) + 0.4126977E+00 ( 11.230eV) + 0.4116135E+00 ( 11.201eV) + 0.3945532E+00 ( 10.736eV) + 0.3841466E+00 ( 10.453eV) + 0.3607050E+00 ( 9.815eV) + 0.3466068E+00 ( 9.432eV) + 0.3298932E+00 ( 8.977eV) + 0.3237661E+00 ( 8.810eV) + 0.3100168E+00 ( 8.436eV) + 0.3030013E+00 ( 8.245eV) + 0.2903444E+00 ( 7.901eV) + 0.2887168E+00 ( 7.856eV) + 0.2725557E+00 ( 7.417eV) + 0.2525404E+00 ( 6.872eV) + 0.2223370E+00 ( 6.050eV) + 0.1979152E+00 ( 5.386eV) + 0.1950833E+00 ( 5.309eV) + 0.1944134E+00 ( 5.290eV) + 0.1646901E+00 ( 4.481eV) + 0.1628801E+00 ( 4.432eV) + 0.1199951E+00 ( 3.265eV) + -0.6287336E-01 ( -1.711eV) + -0.8167515E-01 ( -2.223eV) + -0.1226459E+00 ( -3.337eV) + -0.1517470E+00 ( -4.129eV) + -0.1623036E+00 ( -4.417eV) + -0.1766487E+00 ( -4.807eV) + -0.1869535E+00 ( -5.087eV) + -0.2384291E+00 ( -6.488eV) + -0.2540998E+00 ( -6.914eV) + -0.2883336E+00 ( -7.846eV) + -0.3139803E+00 ( -8.544eV) + -0.4092798E+00 ( -11.137eV) + + Total PSPW energy : -0.2088986058E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00173 -0.01011 0.00745 ) + 2 Si ( 0.00173 0.01011 -0.00745 ) + 3 Si ( 0.00943 -0.00885 -0.00482 ) + 4 Si ( -0.00943 0.00885 0.00482 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01159 -0.00855 -0.00218 ) + 7 Mg ( 0.01159 0.00855 0.00218 ) + 8 O ( 0.00994 -0.00348 0.00046 ) + 9 O ( -0.00994 0.00348 -0.00046 ) + 10 O ( 0.01415 0.00205 0.01069 ) + 11 O ( -0.01415 -0.00205 -0.01069 ) + 12 O ( 0.00081 -0.00923 0.00395 ) + 13 O ( -0.00081 0.00923 -0.00395 ) + 14 O ( -0.00654 0.00207 0.00788 ) + 15 O ( 0.00654 -0.00207 -0.00788 ) + 16 O ( -0.01162 -0.00078 0.02135 ) + 17 O ( 0.01162 0.00078 -0.02135 ) + 18 O ( 0.01906 -0.02494 -0.03055 ) + 19 O ( -0.01906 0.02494 0.03055 ) + 20 H ( -0.00432 -0.00645 -0.01498 ) + 21 H ( 0.00432 0.00645 0.01498 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.894232E-01 + |F|/nion = 0.425825E-02 + max|Fatom|= 0.438016E-01 ( 2.252eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04691 0.04946 -0.02697 ) + ( 0.07590 0.02111 -0.02901 ) + ( -0.01622 -0.02075 0.09416 ) + =================================================== + |S| = 0.14827E+00 + pressure = 0.541E-01 au + = 0.159E+02 Mbar + = 0.159E+04 GPa + = 0.157E+08 atm + + + dE/da = 0.04276 + dE/db = 0.02070 + dE/dc = 0.09688 + dE/dalpha = 0.29464 + dE/dbeta = 0.14764 + dE/dgamma = -0.50970 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306121E+01 + main loop : 0.167241E+02 + epilogue : 0.371649E-01 + total : 0.198225E+02 + cputime/step: 0.220054E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.118999E+00 0.156577E-02 + dot products : 0.268060E+01 0.352710E-01 + geodesic : 0.212297E+01 0.279338E-01 + ffm_dgemm : 0.402919E+00 0.530156E-02 + fmf_dgemm : 0.168799E+01 0.222104E-01 + m_diagonalize : 0.389712E-01 0.512779E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267946E+00 0.352561E-02 + local pseudopotentials : 0.450468E-02 0.592721E-04 + non-local pseudopotentials : 0.360972E+01 0.474963E-01 + hartree potentials : 0.118041E-01 0.155317E-03 + ion-ion interaction : 0.212591E+01 0.279725E-01 + structure factors : 0.114008E+00 0.150011E-02 + phase factors : 0.607967E-04 0.799957E-06 + masking and packing : 0.352210E+00 0.463434E-02 + queue fft : 0.348233E+01 0.458202E-01 + queue fft (serial) : 0.188848E+01 0.248485E-01 + queue fft (message passing): 0.129889E+01 0.170906E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 112 -208.89860582 -6.6D-04 0.32928 0.10332 0.00133 0.00895 9388.7 + + + Forcing step in negative mode 1 eval=-2.8D+01 grad= 9.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.32 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99942267633191 47.99999999999999 5.7732366808949109E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.230 0.833 > + a2=< -0.078 10.962 0.038 > + a3=< -1.303 0.000 9.962 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.020 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.962 c= 10.047 + alpha= 89.747 beta= 90.228 gamma= 92.371 + omega= 728.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62519719 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088999403E+03 -0.35379E-03 0.44796E-01 + 20 -0.2089005581E+03 -0.45980E-05 0.18282E-04 + 30 -0.2089005666E+03 -0.67134E-07 0.20566E-06 + 40 -0.2089005668E+03 -0.14288E-08 0.23644E-08 + 50 -0.2089005668E+03 -0.97378E-09 0.43617E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005668E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2247820391E+02 ( 0.46830E+00/electron) + hartree energy : 0.4600768169E+02 ( 0.95849E+00/electron) + exc-corr energy : -0.5257828513E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2007870724E+03 ( -0.95613E+01/ion) + + kinetic (planewave) : 0.1482525067E+03 ( 0.30886E+01/electron) + V_local (planewave) : -0.1456051877E+03 ( -0.30334E+01/electron) + V_nl (planewave) : -0.4190209940E+01 ( -0.87296E-01/electron) + V_Coul (planewave) : 0.9201536337E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6799426854E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8483789286E+00 + + orbital energies: + 0.6133288E+00 ( 16.690eV) + 0.5922434E+00 ( 16.116eV) + 0.5773003E+00 ( 15.709eV) + 0.5682507E+00 ( 15.463eV) + 0.5556291E+00 ( 15.120eV) + 0.5341404E+00 ( 14.535eV) + 0.5217938E+00 ( 14.199eV) + 0.5183109E+00 ( 14.104eV) + 0.4930710E+00 ( 13.417eV) + 0.4858945E+00 ( 13.222eV) + 0.4699634E+00 ( 12.788eV) + 0.4559477E+00 ( 12.407eV) + 0.4534378E+00 ( 12.339eV) + 0.4324186E+00 ( 11.767eV) + 0.4293910E+00 ( 11.684eV) + 0.4131236E+00 ( 11.242eV) + 0.4104739E+00 ( 11.170eV) + 0.3976063E+00 ( 10.820eV) + 0.3829607E+00 ( 10.421eV) + 0.3564521E+00 ( 9.700eV) + 0.3556721E+00 ( 9.678eV) + 0.3369079E+00 ( 9.168eV) + 0.3266340E+00 ( 8.888eV) + 0.3141612E+00 ( 8.549eV) + 0.2961773E+00 ( 8.059eV) + 0.2961459E+00 ( 8.059eV) + 0.2830114E+00 ( 7.701eV) + 0.2783446E+00 ( 7.574eV) + 0.2521591E+00 ( 6.862eV) + 0.2262869E+00 ( 6.158eV) + 0.2041354E+00 ( 5.555eV) + 0.2008623E+00 ( 5.466eV) + 0.1877826E+00 ( 5.110eV) + 0.1715046E+00 ( 4.667eV) + 0.1577761E+00 ( 4.293eV) + 0.1341511E+00 ( 3.650eV) + -0.7443464E-01 ( -2.025eV) + -0.7984558E-01 ( -2.173eV) + -0.1300226E+00 ( -3.538eV) + -0.1524784E+00 ( -4.149eV) + -0.1539021E+00 ( -4.188eV) + -0.1763372E+00 ( -4.798eV) + -0.1838652E+00 ( -5.003eV) + -0.2476607E+00 ( -6.739eV) + -0.2516574E+00 ( -6.848eV) + -0.2826568E+00 ( -7.692eV) + -0.3043134E+00 ( -8.281eV) + -0.4071747E+00 ( -11.080eV) + + Total PSPW energy : -0.2089005668E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305844E+01 + main loop : 0.142283E+02 + epilogue : 0.371110E-01 + total : 0.173238E+02 + cputime/step: 0.152992E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.112764E+00 0.121252E-02 + dot products : 0.276199E+01 0.296988E-01 + geodesic : 0.268832E+01 0.289067E-01 + ffm_dgemm : 0.487272E+00 0.523948E-02 + fmf_dgemm : 0.198983E+01 0.213960E-01 + m_diagonalize : 0.478795E-01 0.514833E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328378E+00 0.353095E-02 + local pseudopotentials : 0.601053E-03 0.646294E-05 + non-local pseudopotentials : 0.349809E+01 0.376139E-01 + hartree potentials : 0.142155E-01 0.152855E-03 + ion-ion interaction : 0.147579E+01 0.158687E-01 + structure factors : 0.115319E+00 0.123999E-02 + phase factors : 0.641346E-04 0.689619E-06 + masking and packing : 0.408061E+00 0.438775E-02 + queue fft : 0.411972E+01 0.442981E-01 + queue fft (serial) : 0.228996E+01 0.246232E-01 + queue fft (message passing): 0.148761E+01 0.159958E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:01 2011 <<< + Line search: + step= 0.32 grad=-8.8D-02 hess= 2.6D-01 energy= -208.900567 mode=downhill + new step= 0.17 predicted energy= -208.906215 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990303905063 48.00000000000000 9.6960949370838989E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.570 -0.194 0.831 > + a2=< -0.077 10.964 0.037 > + a3=< -1.305 -0.001 9.964 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.017 0.573 0.002 > + b3=< -0.078 -0.003 0.620 > + lattice: a= 6.626 b= 10.965 c= 10.049 + alpha= 89.762 beta= 90.257 gamma= 92.055 + omega= 729.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1674 waves 1674 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516696 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088812617E+03 -0.73923E-04 0.97059E-02 + 20 -0.2088813887E+03 -0.97082E-06 0.32621E-05 + 30 -0.2088813905E+03 -0.15582E-07 0.44521E-07 + 40 -0.2088813905E+03 -0.77335E-09 0.53451E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088813905E+03 ( -0.99467E+01/ion) + total orbital energy: 0.2244931903E+02 ( 0.46769E+00/electron) + hartree energy : 0.4596044743E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5256371332E+02 ( -0.10951E+01/electron) + ion-ion energy : -0.2007817607E+03 ( -0.95610E+01/ion) + + kinetic (planewave) : 0.1481624535E+03 ( 0.30867E+01/electron) + V_local (planewave) : -0.1454882058E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4170611576E+01 ( -0.86888E-01/electron) + V_Coul (planewave) : 0.9192089486E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6797521192E+02 ( -0.14162E+01/electron) + Virial Coefficient : -0.8484817273E+00 + + orbital energies: + 0.6135897E+00 ( 16.697eV) + 0.5975938E+00 ( 16.261eV) + 0.5790733E+00 ( 15.758eV) + 0.5716930E+00 ( 15.557eV) + 0.5542042E+00 ( 15.081eV) + 0.5338036E+00 ( 14.526eV) + 0.5209236E+00 ( 14.175eV) + 0.5173959E+00 ( 14.079eV) + 0.4926427E+00 ( 13.406eV) + 0.4863714E+00 ( 13.235eV) + 0.4664045E+00 ( 12.692eV) + 0.4621227E+00 ( 12.575eV) + 0.4546743E+00 ( 12.372eV) + 0.4283458E+00 ( 11.656eV) + 0.4283021E+00 ( 11.655eV) + 0.4135854E+00 ( 11.254eV) + 0.4114787E+00 ( 11.197eV) + 0.3963244E+00 ( 10.785eV) + 0.3840045E+00 ( 10.449eV) + 0.3584092E+00 ( 9.753eV) + 0.3504248E+00 ( 9.536eV) + 0.3342806E+00 ( 9.096eV) + 0.3264386E+00 ( 8.883eV) + 0.3129656E+00 ( 8.516eV) + 0.2996515E+00 ( 8.154eV) + 0.2928652E+00 ( 7.969eV) + 0.2864016E+00 ( 7.793eV) + 0.2754872E+00 ( 7.496eV) + 0.2523059E+00 ( 6.866eV) + 0.2245368E+00 ( 6.110eV) + 0.2014373E+00 ( 5.481eV) + 0.1979836E+00 ( 5.387eV) + 0.1910226E+00 ( 5.198eV) + 0.1663129E+00 ( 4.526eV) + 0.1620089E+00 ( 4.409eV) + 0.1277808E+00 ( 3.477eV) + -0.6921703E-01 ( -1.884eV) + -0.8066719E-01 ( -2.195eV) + -0.1259839E+00 ( -3.428eV) + -0.1526865E+00 ( -4.155eV) + -0.1579147E+00 ( -4.297eV) + -0.1769726E+00 ( -4.816eV) + -0.1860714E+00 ( -5.063eV) + -0.2424718E+00 ( -6.598eV) + -0.2529484E+00 ( -6.883eV) + -0.2854762E+00 ( -7.768eV) + -0.3092571E+00 ( -8.415eV) + -0.4085201E+00 ( -11.116eV) + + Total PSPW energy : -0.2088813905E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306528E+01 + main loop : 0.137550E+02 + epilogue : 0.374329E-01 + total : 0.168577E+02 + cputime/step: 0.158103E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.106401E+00 0.122300E-02 + dot products : 0.274410E+01 0.315413E-01 + geodesic : 0.252959E+01 0.290757E-01 + ffm_dgemm : 0.462467E+00 0.531571E-02 + fmf_dgemm : 0.202007E+01 0.232192E-01 + m_diagonalize : 0.451796E-01 0.519306E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.306731E+00 0.352565E-02 + local pseudopotentials : 0.613928E-03 0.705664E-05 + non-local pseudopotentials : 0.366070E+01 0.420771E-01 + hartree potentials : 0.134103E-01 0.154142E-03 + ion-ion interaction : 0.118093E+01 0.135739E-01 + structure factors : 0.104437E+00 0.120042E-02 + phase factors : 0.619888E-04 0.712515E-06 + masking and packing : 0.393966E+00 0.452835E-02 + queue fft : 0.400360E+01 0.460184E-01 + queue fft (serial) : 0.215926E+01 0.248191E-01 + queue fft (message passing): 0.150120E+01 0.172551E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:18 2011 <<< +warning: line search expected E= -208.906215 found E= -208.881391 Backtracking to alpha= 0.32 + + -------- + Step 113 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06257855 5.26238949 3.32663532 + 2 Si 14.0000 4.12296244 5.46990897 7.50652660 + 3 Si 14.0000 1.09199730 9.75022955 4.37817394 + 4 Si 14.0000 4.09354369 0.98206892 6.45498798 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.80101261 7.62931929 8.96495762 + 7 Mg 12.0000 4.38452839 3.10297918 1.86820430 + 8 O 8.0000 0.99868593 8.19402030 1.86789036 + 9 O 8.0000 4.18685507 2.53827817 8.96527157 + 10 O 8.0000 3.57554227 6.67931722 4.33748949 + 11 O 8.0000 1.60999872 4.05298124 6.49567243 + 12 O 8.0000 1.60067010 4.42251527 0.46167146 + 13 O 8.0000 3.58487090 6.30978319 10.37149047 + 14 O 8.0000 1.72476667 1.36390409 2.71318849 + 15 O 8.0000 3.46077432 9.36839438 8.11997344 + 16 O 8.0000 4.52880798 10.33604375 3.94849948 + 17 O 8.0000 0.65673301 0.39625472 6.88466244 + 18 O 8.0000 -0.02214901 7.31049305 5.85741789 + 19 O 8.0000 5.20769000 3.42180542 4.97574403 + 20 H 1.0000 4.46731485 7.15563943 2.65107770 + 21 H 1.0000 0.71822615 3.57665904 8.18208423 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.567 -0.230 0.833 > + a2=< -0.078 10.962 0.038 > + a3=< -1.303 0.000 9.962 > + a= 6.624 b= 10.962 c= 10.047 + alpha= 89.747 beta= 90.228 gamma= 92.371 + omega= 728.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.941 0.006 0.123 > + b2=< 0.020 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983770500528 48.00000000000000 1.6229499471620557E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.567 -0.230 0.833 > + a2=< -0.078 10.962 0.038 > + a3=< -1.303 0.000 9.962 > + reciprocal: b1=< 0.941 0.006 0.123 > + b2=< 0.020 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.624 b= 10.962 c= 10.047 + alpha= 89.747 beta= 90.228 gamma= 92.371 + omega= 728.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62519719 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089004370E+03 -0.74600E-04 0.97016E-02 + 20 -0.2089005649E+03 -0.97199E-06 0.32908E-05 + 30 -0.2089005667E+03 -0.15272E-07 0.44073E-07 + 40 -0.2089005668E+03 -0.66498E-09 0.51474E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005668E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2247820900E+02 ( 0.46830E+00/electron) + hartree energy : 0.4600768714E+02 ( 0.95849E+00/electron) + exc-corr energy : -0.5257828614E+02 ( -0.10954E+01/electron) + ion-ion energy : -0.2007870724E+03 ( -0.95613E+01/ion) + + kinetic (planewave) : 0.1482525108E+03 ( 0.30886E+01/electron) + V_local (planewave) : -0.1456051938E+03 ( -0.30334E+01/electron) + V_nl (planewave) : -0.4190212367E+01 ( -0.87296E-01/electron) + V_Coul (planewave) : 0.9201537428E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6799426991E+02 ( -0.14165E+01/electron) + Virial Coefficient : -0.8483788984E+00 + + orbital energies: + 0.6133289E+00 ( 16.690eV) + 0.5922435E+00 ( 16.116eV) + 0.5773003E+00 ( 15.709eV) + 0.5682508E+00 ( 15.463eV) + 0.5556292E+00 ( 15.120eV) + 0.5341404E+00 ( 14.535eV) + 0.5217939E+00 ( 14.199eV) + 0.5183109E+00 ( 14.104eV) + 0.4930710E+00 ( 13.417eV) + 0.4858945E+00 ( 13.222eV) + 0.4699635E+00 ( 12.788eV) + 0.4559478E+00 ( 12.407eV) + 0.4534378E+00 ( 12.339eV) + 0.4324186E+00 ( 11.767eV) + 0.4293910E+00 ( 11.684eV) + 0.4131236E+00 ( 11.242eV) + 0.4104740E+00 ( 11.170eV) + 0.3976063E+00 ( 10.820eV) + 0.3829608E+00 ( 10.421eV) + 0.3564522E+00 ( 9.700eV) + 0.3556721E+00 ( 9.678eV) + 0.3369080E+00 ( 9.168eV) + 0.3266340E+00 ( 8.888eV) + 0.3141611E+00 ( 8.549eV) + 0.2961774E+00 ( 8.059eV) + 0.2961458E+00 ( 8.059eV) + 0.2830115E+00 ( 7.701eV) + 0.2783447E+00 ( 7.574eV) + 0.2521592E+00 ( 6.862eV) + 0.2262869E+00 ( 6.158eV) + 0.2041355E+00 ( 5.555eV) + 0.2008623E+00 ( 5.466eV) + 0.1877827E+00 ( 5.110eV) + 0.1715047E+00 ( 4.667eV) + 0.1577762E+00 ( 4.293eV) + 0.1341512E+00 ( 3.650eV) + -0.7443456E-01 ( -2.025eV) + -0.7984556E-01 ( -2.173eV) + -0.1300225E+00 ( -3.538eV) + -0.1524784E+00 ( -4.149eV) + -0.1539022E+00 ( -4.188eV) + -0.1763371E+00 ( -4.798eV) + -0.1838651E+00 ( -5.003eV) + -0.2476606E+00 ( -6.739eV) + -0.2516573E+00 ( -6.848eV) + -0.2826568E+00 ( -7.692eV) + -0.3043134E+00 ( -8.281eV) + -0.4071746E+00 ( -11.080eV) + + Total PSPW energy : -0.2089005668E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00304 -0.00730 0.01076 ) + 2 Si ( 0.00304 0.00730 -0.01076 ) + 3 Si ( 0.00342 -0.00065 -0.00373 ) + 4 Si ( -0.00342 0.00065 0.00373 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00870 0.00400 -0.00063 ) + 7 Mg ( 0.00870 -0.00400 0.00063 ) + 8 O ( 0.01353 0.01389 0.00304 ) + 9 O ( -0.01353 -0.01389 -0.00304 ) + 10 O ( 0.01539 0.02550 -0.00647 ) + 11 O ( -0.01539 -0.02550 0.00647 ) + 12 O ( -0.00132 -0.03143 -0.00602 ) + 13 O ( 0.00132 0.03143 0.00602 ) + 14 O ( 0.00324 0.00942 0.01108 ) + 15 O ( -0.00324 -0.00942 -0.01108 ) + 16 O ( -0.03762 0.00614 0.01187 ) + 17 O ( 0.03762 -0.00614 -0.01187 ) + 18 O ( 0.00368 -0.00259 -0.01320 ) + 19 O ( -0.00368 0.00259 0.01320 ) + 20 H ( 0.00189 0.01001 -0.00519 ) + 21 H ( -0.00189 -0.01001 0.00519 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.977532E-01 + |F|/nion = 0.465491E-02 + max|Fatom|= 0.399231E-01 ( 2.053eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05522 0.03898 -0.03312 ) + ( 0.05807 0.02649 -0.02708 ) + ( -0.02646 -0.02067 0.08465 ) + =================================================== + |S| = 0.13699E+00 + pressure = 0.555E-01 au + = 0.163E+02 Mbar + = 0.163E+04 GPa + = 0.161E+08 atm + + + dE/da = 0.04940 + dE/db = 0.02614 + dE/dc = 0.08823 + dE/dalpha = 0.27986 + dE/dbeta = 0.22161 + dE/dgamma = -0.39623 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305762E+01 + main loop : 0.178447E+02 + epilogue : 0.367110E-01 + total : 0.209391E+02 + cputime/step: 0.212437E+00 ( 84 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.128583E+00 0.153075E-02 + dot products : 0.290902E+01 0.346312E-01 + geodesic : 0.242074E+01 0.288183E-01 + ffm_dgemm : 0.461283E+00 0.549147E-02 + fmf_dgemm : 0.187771E+01 0.223537E-01 + m_diagonalize : 0.449939E-01 0.535641E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296151E+00 0.352560E-02 + local pseudopotentials : 0.435138E-02 0.518021E-04 + non-local pseudopotentials : 0.376940E+01 0.448738E-01 + hartree potentials : 0.138652E-01 0.165062E-03 + ion-ion interaction : 0.212683E+01 0.253194E-01 + structure factors : 0.119845E+00 0.142672E-02 + phase factors : 0.591278E-04 0.703902E-06 + masking and packing : 0.390589E+00 0.464987E-02 + queue fft : 0.383751E+01 0.456847E-01 + queue fft (serial) : 0.208169E+01 0.247820E-01 + queue fft (message passing): 0.142580E+01 0.169738E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 113 -208.90056676 -2.0D-03 0.34465 0.10911 0.01233 0.07721 9443.9 + + + Forcing step in negative mode 1 eval=-2.9D+01 grad= 8.4D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.40 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99964892781118 47.99999999999999 3.5107218882046709E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.313 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.620 b= 10.956 c= 10.043 + alpha= 89.711 beta= 90.122 gamma= 93.103 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62544293 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088883832E+03 -0.36784E-04 0.21904E-02 + 20 -0.2088884501E+03 -0.45639E-06 0.28344E-05 + 30 -0.2088884510E+03 -0.91919E-08 0.22638E-07 + 40 -0.2088884510E+03 -0.77897E-09 0.21203E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:45:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088884510E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2255502261E+02 ( 0.46990E+00/electron) + hartree energy : 0.4597795736E+02 ( 0.95787E+00/electron) + exc-corr energy : -0.5260278745E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2008889445E+03 ( -0.95661E+01/ion) + + kinetic (planewave) : 0.1483449298E+03 ( 0.30905E+01/electron) + V_local (planewave) : -0.1455350356E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4184570622E+01 ( -0.87179E-01/electron) + V_Coul (planewave) : 0.9195591473E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6802621574E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8479555544E+00 + + orbital energies: + 0.6139114E+00 ( 16.706eV) + 0.5943991E+00 ( 16.175eV) + 0.5770432E+00 ( 15.702eV) + 0.5677072E+00 ( 15.448eV) + 0.5561369E+00 ( 15.133eV) + 0.5357317E+00 ( 14.578eV) + 0.5231550E+00 ( 14.236eV) + 0.5206016E+00 ( 14.166eV) + 0.4945597E+00 ( 13.458eV) + 0.4874662E+00 ( 13.265eV) + 0.4718182E+00 ( 12.839eV) + 0.4566764E+00 ( 12.427eV) + 0.4528821E+00 ( 12.324eV) + 0.4343018E+00 ( 11.818eV) + 0.4283106E+00 ( 11.655eV) + 0.4158298E+00 ( 11.315eV) + 0.4109498E+00 ( 11.183eV) + 0.3987153E+00 ( 10.850eV) + 0.3834059E+00 ( 10.433eV) + 0.3583786E+00 ( 9.752eV) + 0.3571759E+00 ( 9.719eV) + 0.3373976E+00 ( 9.181eV) + 0.3277887E+00 ( 8.920eV) + 0.3156478E+00 ( 8.589eV) + 0.2970432E+00 ( 8.083eV) + 0.2962249E+00 ( 8.061eV) + 0.2838156E+00 ( 7.723eV) + 0.2781170E+00 ( 7.568eV) + 0.2519153E+00 ( 6.855eV) + 0.2269026E+00 ( 6.174eV) + 0.2043906E+00 ( 5.562eV) + 0.2019539E+00 ( 5.495eV) + 0.1882379E+00 ( 5.122eV) + 0.1727296E+00 ( 4.700eV) + 0.1586171E+00 ( 4.316eV) + 0.1356590E+00 ( 3.691eV) + -0.7406846E-01 ( -2.016eV) + -0.7909345E-01 ( -2.152eV) + -0.1296053E+00 ( -3.527eV) + -0.1523711E+00 ( -4.146eV) + -0.1528262E+00 ( -4.159eV) + -0.1764523E+00 ( -4.802eV) + -0.1821026E+00 ( -4.955eV) + -0.2477797E+00 ( -6.742eV) + -0.2520258E+00 ( -6.858eV) + -0.2816766E+00 ( -7.665eV) + -0.3033000E+00 ( -8.253eV) + -0.4067841E+00 ( -11.069eV) + + Total PSPW energy : -0.2088884510E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306384E+01 + main loop : 0.126514E+02 + epilogue : 0.370920E-01 + total : 0.157523E+02 + cputime/step: 0.156190E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.991364E-01 0.122391E-02 + dot products : 0.254020E+01 0.313605E-01 + geodesic : 0.221772E+01 0.273792E-01 + ffm_dgemm : 0.439223E+00 0.542251E-02 + fmf_dgemm : 0.176760E+01 0.218222E-01 + m_diagonalize : 0.426579E-01 0.526640E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285597E+00 0.352589E-02 + local pseudopotentials : 0.569105E-03 0.702599E-05 + non-local pseudopotentials : 0.331060E+01 0.408716E-01 + hartree potentials : 0.124145E-01 0.153265E-03 + ion-ion interaction : 0.118012E+01 0.145694E-01 + structure factors : 0.101344E+00 0.125116E-02 + phase factors : 0.610352E-04 0.753520E-06 + masking and packing : 0.362283E+00 0.447262E-02 + queue fft : 0.369384E+01 0.456030E-01 + queue fft (serial) : 0.199224E+01 0.245955E-01 + queue fft (message passing): 0.138104E+01 0.170499E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:55 2011 <<< + Line search: + step= 0.40 grad=-1.8D-02 hess= 1.2D-01 energy= -208.888451 mode=bracket + new step= 0.07 predicted energy= -208.901256 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986550052923 48.00000000000000 1.3449947076793478E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.246 0.834 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.021 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.961 c= 10.046 + alpha= 89.741 beta= 90.208 gamma= 92.509 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523111 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089048106E+03 -0.25590E-04 0.14907E-02 + 20 -0.2089048574E+03 -0.32311E-06 0.19733E-05 + 30 -0.2089048580E+03 -0.65743E-08 0.17588E-07 + 40 -0.2089048580E+03 -0.83261E-09 0.13479E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089048580E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249139743E+02 ( 0.46857E+00/electron) + hartree energy : 0.4600759002E+02 ( 0.95849E+00/electron) + exc-corr energy : -0.5258430242E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.2008065165E+03 ( -0.95622E+01/ion) + + kinetic (planewave) : 0.1482861610E+03 ( 0.30893E+01/electron) + V_local (planewave) : -0.1456099980E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4197792092E+01 ( -0.87454E-01/electron) + V_Coul (planewave) : 0.9201518004E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6800215350E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8483243664E+00 + + orbital energies: + 0.6133451E+00 ( 16.690eV) + 0.5926873E+00 ( 16.128eV) + 0.5770957E+00 ( 15.704eV) + 0.5679459E+00 ( 15.455eV) + 0.5556561E+00 ( 15.120eV) + 0.5341498E+00 ( 14.535eV) + 0.5219502E+00 ( 14.203eV) + 0.5185297E+00 ( 14.110eV) + 0.4934215E+00 ( 13.427eV) + 0.4862038E+00 ( 13.230eV) + 0.4703123E+00 ( 12.798eV) + 0.4561423E+00 ( 12.412eV) + 0.4533730E+00 ( 12.337eV) + 0.4327763E+00 ( 11.777eV) + 0.4292731E+00 ( 11.681eV) + 0.4136960E+00 ( 11.257eV) + 0.4105256E+00 ( 11.171eV) + 0.3976072E+00 ( 10.820eV) + 0.3830612E+00 ( 10.424eV) + 0.3567795E+00 ( 9.709eV) + 0.3559400E+00 ( 9.686eV) + 0.3369111E+00 ( 9.168eV) + 0.3268759E+00 ( 8.895eV) + 0.3144269E+00 ( 8.556eV) + 0.2962961E+00 ( 8.063eV) + 0.2961993E+00 ( 8.060eV) + 0.2831624E+00 ( 7.705eV) + 0.2781882E+00 ( 7.570eV) + 0.2521295E+00 ( 6.861eV) + 0.2263622E+00 ( 6.160eV) + 0.2042807E+00 ( 5.559eV) + 0.2010998E+00 ( 5.472eV) + 0.1878557E+00 ( 5.112eV) + 0.1716880E+00 ( 4.672eV) + 0.1578760E+00 ( 4.296eV) + 0.1344439E+00 ( 3.658eV) + -0.7428000E-01 ( -2.021eV) + -0.7960959E-01 ( -2.166eV) + -0.1298941E+00 ( -3.535eV) + -0.1523603E+00 ( -4.146eV) + -0.1535778E+00 ( -4.179eV) + -0.1763360E+00 ( -4.798eV) + -0.1835113E+00 ( -4.994eV) + -0.2476462E+00 ( -6.739eV) + -0.2517525E+00 ( -6.851eV) + -0.2824208E+00 ( -7.685eV) + -0.3040720E+00 ( -8.274eV) + -0.4071079E+00 ( -11.078eV) + + Total PSPW energy : -0.2089048580E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306332E+01 + main loop : 0.122739E+02 + epilogue : 0.365381E-01 + total : 0.153737E+02 + cputime/step: 0.155366E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.967438E-01 0.122461E-02 + dot products : 0.241817E+01 0.306097E-01 + geodesic : 0.209858E+01 0.265643E-01 + ffm_dgemm : 0.424924E+00 0.537879E-02 + fmf_dgemm : 0.173754E+01 0.219941E-01 + m_diagonalize : 0.412130E-01 0.521684E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278607E+00 0.352667E-02 + local pseudopotentials : 0.624180E-03 0.790101E-05 + non-local pseudopotentials : 0.318447E+01 0.403097E-01 + hartree potentials : 0.122359E-01 0.154885E-03 + ion-ion interaction : 0.118055E+01 0.149436E-01 + structure factors : 0.989954E-01 0.125311E-02 + phase factors : 0.710487E-04 0.899351E-06 + masking and packing : 0.359113E+00 0.454573E-02 + queue fft : 0.361350E+01 0.457405E-01 + queue fft (serial) : 0.195170E+01 0.247051E-01 + queue fft (message passing): 0.135118E+01 0.171035E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:10 2011 <<< + + -------- + Step 114 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06228252 5.25796426 3.32755340 + 2 Si 14.0000 4.12215754 5.45830233 7.50685078 + 3 Si 14.0000 1.09207034 9.74532316 4.37848236 + 4 Si 14.0000 4.09236972 0.97094343 6.45592182 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.80074868 7.62420504 8.96496088 + 7 Mg 12.0000 4.38369138 3.09206155 1.86944329 + 8 O 8.0000 0.99870157 8.19031444 1.86835833 + 9 O 8.0000 4.18573849 2.52595215 8.96604584 + 10 O 8.0000 3.57471908 6.66963810 4.33858388 + 11 O 8.0000 1.60972098 4.04662849 6.49582029 + 12 O 8.0000 1.60059763 4.41761459 0.46294707 + 13 O 8.0000 3.58384244 6.29865200 10.37145710 + 14 O 8.0000 1.72426892 1.35966012 2.71393883 + 15 O 8.0000 3.46017115 9.35660648 8.12046535 + 16 O 8.0000 4.52675447 10.32346122 3.94986186 + 17 O 8.0000 0.65768559 0.39280537 6.88454231 + 18 O 8.0000 -0.02167917 7.30841958 5.85713180 + 19 O 8.0000 5.20611923 3.40784701 4.97727238 + 20 H 1.0000 4.46426762 7.14227587 2.64975713 + 21 H 1.0000 0.72017244 3.57399072 8.18464704 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.566 -0.246 0.834 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + a= 6.623 b= 10.961 c= 10.046 + alpha= 89.741 beta= 90.208 gamma= 92.509 + omega= 728.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.006 0.123 > + b2=< 0.021 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:10 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.566 -0.246 0.834 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.021 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.961 c= 10.046 + alpha= 89.741 beta= 90.208 gamma= 92.509 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523111 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089048580E+03 -0.32372E-09 0.32205E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089048580E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249139794E+02 ( 0.46857E+00/electron) + hartree energy : 0.4600759057E+02 ( 0.95849E+00/electron) + exc-corr energy : -0.5258430253E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.2008065165E+03 ( -0.95622E+01/ion) + + kinetic (planewave) : 0.1482861634E+03 ( 0.30893E+01/electron) + V_local (planewave) : -0.1456099998E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4197793158E+01 ( -0.87454E-01/electron) + V_Coul (planewave) : 0.9201518114E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6800215365E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8483243653E+00 + + orbital energies: + 0.6133451E+00 ( 16.690eV) + 0.5926872E+00 ( 16.128eV) + 0.5770957E+00 ( 15.704eV) + 0.5679459E+00 ( 15.455eV) + 0.5556561E+00 ( 15.120eV) + 0.5341498E+00 ( 14.535eV) + 0.5219502E+00 ( 14.203eV) + 0.5185297E+00 ( 14.110eV) + 0.4934215E+00 ( 13.427eV) + 0.4862038E+00 ( 13.230eV) + 0.4703124E+00 ( 12.798eV) + 0.4561423E+00 ( 12.412eV) + 0.4533730E+00 ( 12.337eV) + 0.4327763E+00 ( 11.777eV) + 0.4292731E+00 ( 11.681eV) + 0.4136960E+00 ( 11.257eV) + 0.4105256E+00 ( 11.171eV) + 0.3976072E+00 ( 10.820eV) + 0.3830612E+00 ( 10.424eV) + 0.3567795E+00 ( 9.709eV) + 0.3559400E+00 ( 9.686eV) + 0.3369111E+00 ( 9.168eV) + 0.3268759E+00 ( 8.895eV) + 0.3144269E+00 ( 8.556eV) + 0.2962961E+00 ( 8.063eV) + 0.2961993E+00 ( 8.060eV) + 0.2831624E+00 ( 7.705eV) + 0.2781882E+00 ( 7.570eV) + 0.2521296E+00 ( 6.861eV) + 0.2263622E+00 ( 6.160eV) + 0.2042807E+00 ( 5.559eV) + 0.2010998E+00 ( 5.472eV) + 0.1878557E+00 ( 5.112eV) + 0.1716880E+00 ( 4.672eV) + 0.1578760E+00 ( 4.296eV) + 0.1344439E+00 ( 3.658eV) + -0.7428002E-01 ( -2.021eV) + -0.7960960E-01 ( -2.166eV) + -0.1298941E+00 ( -3.535eV) + -0.1523602E+00 ( -4.146eV) + -0.1535778E+00 ( -4.179eV) + -0.1763360E+00 ( -4.798eV) + -0.1835113E+00 ( -4.994eV) + -0.2476462E+00 ( -6.739eV) + -0.2517525E+00 ( -6.851eV) + -0.2824208E+00 ( -7.685eV) + -0.3040720E+00 ( -8.274eV) + -0.4071078E+00 ( -11.078eV) + + Total PSPW energy : -0.2089048580E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00284 -0.00881 0.01119 ) + 2 Si ( 0.00284 0.00881 -0.01119 ) + 3 Si ( 0.00263 0.00166 -0.00478 ) + 4 Si ( -0.00263 -0.00166 0.00478 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00869 0.00356 -0.00025 ) + 7 Mg ( 0.00869 -0.00356 0.00025 ) + 8 O ( 0.01825 0.01976 -0.00023 ) + 9 O ( -0.01825 -0.01976 0.00023 ) + 10 O ( 0.01096 0.02513 -0.00702 ) + 11 O ( -0.01096 -0.02513 0.00702 ) + 12 O ( 0.00212 -0.02673 -0.00697 ) + 13 O ( -0.00212 0.02673 0.00697 ) + 14 O ( 0.00150 -0.00238 0.01721 ) + 15 O ( -0.00150 0.00238 -0.01721 ) + 16 O ( -0.04133 -0.00652 0.01876 ) + 17 O ( 0.04133 0.00652 -0.01876 ) + 18 O ( -0.00305 0.00108 -0.01490 ) + 19 O ( 0.00305 -0.00108 0.01490 ) + 20 H ( 0.00256 0.01105 -0.00543 ) + 21 H ( -0.00256 -0.01105 0.00543 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.104126E+00 + |F|/nion = 0.495837E-02 + max|Fatom|= 0.458517E-01 ( 2.358eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05555 0.03666 -0.03360 ) + ( 0.05419 0.02437 -0.02628 ) + ( -0.02736 -0.02030 0.08364 ) + =================================================== + |S| = 0.13392E+00 + pressure = 0.545E-01 au + = 0.160E+02 Mbar + = 0.160E+04 GPa + = 0.158E+08 atm + + + dE/da = 0.04961 + dE/db = 0.02403 + dE/dc = 0.08728 + dE/dalpha = 0.27257 + dE/dbeta = 0.22777 + dE/dgamma = -0.37134 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224723E+00 + main loop : 0.550207E+01 + epilogue : 0.367289E-01 + total : 0.576352E+01 + cputime/step: 0.137552E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.330887E-01 0.827217E-02 + dot products : 0.326877E+00 0.817192E-01 + geodesic : 0.421638E-01 0.105410E-01 + ffm_dgemm : 0.135880E-01 0.339699E-02 + fmf_dgemm : 0.386143E-01 0.965357E-02 + m_diagonalize : 0.237083E-02 0.592709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141058E-01 0.352645E-02 + local pseudopotentials : 0.431895E-02 0.107974E-02 + non-local pseudopotentials : 0.540056E+00 0.135014E+00 + hartree potentials : 0.643969E-03 0.160992E-03 + ion-ion interaction : 0.123758E+01 0.309395E+00 + structure factors : 0.318217E-01 0.795543E-02 + phase factors : 0.598431E-04 0.149608E-04 + masking and packing : 0.441978E-01 0.110494E-01 + queue fft : 0.174395E+00 0.435987E-01 + queue fft (serial) : 0.981922E-01 0.245481E-01 + queue fft (message passing): 0.622461E-01 0.155615E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 114 -208.90485801 -4.3D-03 0.29340 0.11478 0.00187 0.01559 9480.8 + + + Forcing step in negative mode 1 eval=-3.3D+01 grad= 8.0D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.37 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99961099818464 48.00000000000000 3.8900181536405398E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.329 0.843 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.958 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.028 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.619 b= 10.955 c= 10.042 + alpha= 89.706 beta= 90.095 gamma= 93.240 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62542745 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088874815E+03 -0.37383E-04 0.22692E-02 + 20 -0.2088875500E+03 -0.47096E-06 0.28570E-05 + 30 -0.2088875509E+03 -0.91694E-08 0.23744E-07 + 40 -0.2088875509E+03 -0.75612E-09 0.20072E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088875509E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2256773881E+02 ( 0.47016E+00/electron) + hartree energy : 0.4597790789E+02 ( 0.95787E+00/electron) + exc-corr energy : -0.5260790763E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009024040E+03 ( -0.95668E+01/ion) + + kinetic (planewave) : 0.1483658798E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1455369795E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4184047414E+01 ( -0.87168E-01/electron) + V_Coul (planewave) : 0.9195581577E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6803292984E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8478913155E+00 + + orbital energies: + 0.6140342E+00 ( 16.709eV) + 0.5950240E+00 ( 16.192eV) + 0.5771313E+00 ( 15.705eV) + 0.5676917E+00 ( 15.448eV) + 0.5561231E+00 ( 15.133eV) + 0.5356600E+00 ( 14.576eV) + 0.5233008E+00 ( 14.240eV) + 0.5209495E+00 ( 14.176eV) + 0.4948185E+00 ( 13.465eV) + 0.4878796E+00 ( 13.276eV) + 0.4720861E+00 ( 12.846eV) + 0.4569125E+00 ( 12.433eV) + 0.4528348E+00 ( 12.322eV) + 0.4346690E+00 ( 11.828eV) + 0.4280885E+00 ( 11.649eV) + 0.4162720E+00 ( 11.327eV) + 0.4109112E+00 ( 11.182eV) + 0.3989823E+00 ( 10.857eV) + 0.3834083E+00 ( 10.433eV) + 0.3584881E+00 ( 9.755eV) + 0.3574294E+00 ( 9.726eV) + 0.3374958E+00 ( 9.184eV) + 0.3280147E+00 ( 8.926eV) + 0.3160450E+00 ( 8.600eV) + 0.2970472E+00 ( 8.083eV) + 0.2964032E+00 ( 8.066eV) + 0.2838758E+00 ( 7.725eV) + 0.2782135E+00 ( 7.571eV) + 0.2519170E+00 ( 6.855eV) + 0.2270726E+00 ( 6.179eV) + 0.2043789E+00 ( 5.561eV) + 0.2020158E+00 ( 5.497eV) + 0.1882939E+00 ( 5.124eV) + 0.1726994E+00 ( 4.699eV) + 0.1589747E+00 ( 4.326eV) + 0.1357673E+00 ( 3.694eV) + -0.7389324E-01 ( -2.011eV) + -0.7887382E-01 ( -2.146eV) + -0.1293948E+00 ( -3.521eV) + -0.1523688E+00 ( -4.146eV) + -0.1526534E+00 ( -4.154eV) + -0.1766110E+00 ( -4.806eV) + -0.1818392E+00 ( -4.948eV) + -0.2476310E+00 ( -6.738eV) + -0.2520831E+00 ( -6.860eV) + -0.2815550E+00 ( -7.662eV) + -0.3033481E+00 ( -8.255eV) + -0.4067889E+00 ( -11.069eV) + + Total PSPW energy : -0.2088875509E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305982E+01 + main loop : 0.130032E+02 + epilogue : 0.359190E-01 + total : 0.160990E+02 + cputime/step: 0.158576E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100193E+00 0.122186E-02 + dot products : 0.263675E+01 0.321555E-01 + geodesic : 0.231999E+01 0.282926E-01 + ffm_dgemm : 0.439150E+00 0.535548E-02 + fmf_dgemm : 0.182200E+01 0.222195E-01 + m_diagonalize : 0.426562E-01 0.520197E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289261E+00 0.352757E-02 + local pseudopotentials : 0.569105E-03 0.694031E-05 + non-local pseudopotentials : 0.347042E+01 0.423221E-01 + hartree potentials : 0.127902E-01 0.155978E-03 + ion-ion interaction : 0.117969E+01 0.143864E-01 + structure factors : 0.101981E+00 0.124367E-02 + phase factors : 0.631809E-04 0.770499E-06 + masking and packing : 0.368009E+00 0.448792E-02 + queue fft : 0.376372E+01 0.458991E-01 + queue fft (serial) : 0.202584E+01 0.247054E-01 + queue fft (message passing): 0.142019E+01 0.173194E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:32 2011 <<< + Line search: + step= 0.37 grad=-1.9D-02 hess= 1.8D-01 energy= -208.887551 mode=bracket + new step= 0.05 predicted energy= -208.905376 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987448595896 48.00000000000000 1.2551404103788855E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.258 0.835 > + a2=< -0.079 10.960 0.039 > + a3=< -1.302 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.960 c= 10.046 + alpha= 89.735 beta= 90.191 gamma= 92.615 + omega= 728.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62524962 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088985178E+03 -0.26724E-04 0.17247E-02 + 20 -0.2088985670E+03 -0.34693E-06 0.20219E-05 + 30 -0.2088985677E+03 -0.68443E-08 0.18231E-07 + 40 -0.2088985677E+03 -0.95704E-09 0.13940E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088985677E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2250401445E+02 ( 0.46883E+00/electron) + hartree energy : 0.4600049700E+02 ( 0.95834E+00/electron) + exc-corr energy : -0.5258695782E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008207231E+03 ( -0.95629E+01/ion) + + kinetic (planewave) : 0.1482908132E+03 ( 0.30894E+01/electron) + V_local (planewave) : -0.1455881647E+03 ( -0.30331E+01/electron) + V_nl (planewave) : -0.4194032269E+01 ( -0.87376E-01/electron) + V_Coul (planewave) : 0.9200099401E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6800559576E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8482440418E+00 + + orbital energies: + 0.6134756E+00 ( 16.694eV) + 0.5933929E+00 ( 16.147eV) + 0.5770569E+00 ( 15.703eV) + 0.5677344E+00 ( 15.449eV) + 0.5554983E+00 ( 15.116eV) + 0.5346814E+00 ( 14.550eV) + 0.5222051E+00 ( 14.210eV) + 0.5190301E+00 ( 14.124eV) + 0.4937142E+00 ( 13.435eV) + 0.4863876E+00 ( 13.235eV) + 0.4705785E+00 ( 12.805eV) + 0.4561653E+00 ( 12.413eV) + 0.4532415E+00 ( 12.333eV) + 0.4329866E+00 ( 11.782eV) + 0.4290327E+00 ( 11.675eV) + 0.4141925E+00 ( 11.271eV) + 0.4106248E+00 ( 11.174eV) + 0.3977840E+00 ( 10.824eV) + 0.3831196E+00 ( 10.425eV) + 0.3570912E+00 ( 9.717eV) + 0.3560731E+00 ( 9.689eV) + 0.3370220E+00 ( 9.171eV) + 0.3270197E+00 ( 8.899eV) + 0.3147149E+00 ( 8.564eV) + 0.2964994E+00 ( 8.068eV) + 0.2962640E+00 ( 8.062eV) + 0.2833925E+00 ( 7.712eV) + 0.2781928E+00 ( 7.570eV) + 0.2520462E+00 ( 6.859eV) + 0.2264697E+00 ( 6.163eV) + 0.2043163E+00 ( 5.560eV) + 0.2012558E+00 ( 5.476eV) + 0.1879506E+00 ( 5.114eV) + 0.1718578E+00 ( 4.677eV) + 0.1580924E+00 ( 4.302eV) + 0.1347627E+00 ( 3.667eV) + -0.7426757E-01 ( -2.021eV) + -0.7956040E-01 ( -2.165eV) + -0.1298349E+00 ( -3.533eV) + -0.1523837E+00 ( -4.147eV) + -0.1534773E+00 ( -4.176eV) + -0.1763459E+00 ( -4.799eV) + -0.1832576E+00 ( -4.987eV) + -0.2476572E+00 ( -6.739eV) + -0.2518208E+00 ( -6.852eV) + -0.2823285E+00 ( -7.683eV) + -0.3039541E+00 ( -8.271eV) + -0.4070276E+00 ( -11.076eV) + + Total PSPW energy : -0.2088985677E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305944E+01 + main loop : 0.123753E+02 + epilogue : 0.371771E-01 + total : 0.154719E+02 + cputime/step: 0.156649E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.972173E-01 0.123060E-02 + dot products : 0.246510E+01 0.312039E-01 + geodesic : 0.218780E+01 0.276937E-01 + ffm_dgemm : 0.420541E+00 0.532330E-02 + fmf_dgemm : 0.173183E+01 0.219219E-01 + m_diagonalize : 0.413666E-01 0.523628E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278448E+00 0.352465E-02 + local pseudopotentials : 0.595808E-03 0.754187E-05 + non-local pseudopotentials : 0.320534E+01 0.405739E-01 + hartree potentials : 0.128958E-01 0.163238E-03 + ion-ion interaction : 0.118065E+01 0.149449E-01 + structure factors : 0.992801E-01 0.125671E-02 + phase factors : 0.660419E-04 0.835974E-06 + masking and packing : 0.356514E+00 0.451283E-02 + queue fft : 0.360341E+01 0.456128E-01 + queue fft (serial) : 0.194831E+01 0.246621E-01 + queue fft (message passing): 0.134164E+01 0.169828E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995257639763 48.00000000000001 4.7423602367757667E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.249 0.835 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.021 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.961 c= 10.046 + alpha= 89.739 beta= 90.204 gamma= 92.535 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523541 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089051132E+03 -0.93634E-06 0.38187E-04 + 20 -0.2089051149E+03 -0.11415E-07 0.57698E-07 + 30 -0.2089051149E+03 -0.75117E-09 0.47220E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089051149E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249399078E+02 ( 0.46862E+00/electron) + hartree energy : 0.4600719760E+02 ( 0.95848E+00/electron) + exc-corr energy : -0.5258533280E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.2008100760E+03 ( -0.95624E+01/ion) + + kinetic (planewave) : 0.1482912588E+03 ( 0.30894E+01/electron) + V_local (planewave) : -0.1456095617E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4198600865E+01 ( -0.87471E-01/electron) + V_Coul (planewave) : 0.9201439520E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6800350070E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8483120923E+00 + + orbital energies: + 0.6133711E+00 ( 16.691eV) + 0.5927292E+00 ( 16.129eV) + 0.5771192E+00 ( 15.704eV) + 0.5679534E+00 ( 15.455eV) + 0.5556722E+00 ( 15.121eV) + 0.5341625E+00 ( 14.535eV) + 0.5219858E+00 ( 14.204eV) + 0.5185953E+00 ( 14.112eV) + 0.4934752E+00 ( 13.428eV) + 0.4862740E+00 ( 13.232eV) + 0.4703635E+00 ( 12.799eV) + 0.4561671E+00 ( 12.413eV) + 0.4533605E+00 ( 12.337eV) + 0.4328446E+00 ( 11.778eV) + 0.4292392E+00 ( 11.680eV) + 0.4137763E+00 ( 11.260eV) + 0.4105238E+00 ( 11.171eV) + 0.3976661E+00 ( 10.821eV) + 0.3830838E+00 ( 10.424eV) + 0.3568377E+00 ( 9.710eV) + 0.3559925E+00 ( 9.687eV) + 0.3369234E+00 ( 9.168eV) + 0.3269108E+00 ( 8.896eV) + 0.3144771E+00 ( 8.557eV) + 0.2963050E+00 ( 8.063eV) + 0.2962091E+00 ( 8.060eV) + 0.2831833E+00 ( 7.706eV) + 0.2781849E+00 ( 7.570eV) + 0.2521272E+00 ( 6.861eV) + 0.2263910E+00 ( 6.160eV) + 0.2042904E+00 ( 5.559eV) + 0.2011239E+00 ( 5.473eV) + 0.1878607E+00 ( 5.112eV) + 0.1717162E+00 ( 4.673eV) + 0.1579126E+00 ( 4.297eV) + 0.1344801E+00 ( 3.659eV) + -0.7425617E-01 ( -2.021eV) + -0.7957179E-01 ( -2.165eV) + -0.1298687E+00 ( -3.534eV) + -0.1523538E+00 ( -4.146eV) + -0.1535344E+00 ( -4.178eV) + -0.1763419E+00 ( -4.799eV) + -0.1834459E+00 ( -4.992eV) + -0.2476374E+00 ( -6.739eV) + -0.2517603E+00 ( -6.851eV) + -0.2823846E+00 ( -7.684eV) + -0.3040427E+00 ( -8.273eV) + -0.4070959E+00 ( -11.078eV) + + Total PSPW energy : -0.2089051149E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305841E+01 + main loop : 0.909941E+01 + epilogue : 0.365090E-01 + total : 0.121943E+02 + cputime/step: 0.149171E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.757053E-01 0.124107E-02 + dot products : 0.173292E+01 0.284086E-01 + geodesic : 0.162319E+01 0.266096E-01 + ffm_dgemm : 0.321523E+00 0.527086E-02 + fmf_dgemm : 0.130553E+01 0.214021E-01 + m_diagonalize : 0.316448E-01 0.518768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215314E+00 0.352974E-02 + local pseudopotentials : 0.597954E-03 0.980252E-05 + non-local pseudopotentials : 0.225169E+01 0.369130E-01 + hartree potentials : 0.941706E-02 0.154378E-03 + ion-ion interaction : 0.884781E+00 0.145046E-01 + structure factors : 0.709875E-01 0.116373E-02 + phase factors : 0.619888E-04 0.101621E-05 + masking and packing : 0.277359E+00 0.454686E-02 + queue fft : 0.270730E+01 0.443820E-01 + queue fft (serial) : 0.150305E+01 0.246401E-01 + queue fft (message passing): 0.980720E+00 0.160774E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:00 2011 <<< +warning: line search wanted E= -208.905376 found E= -208.898568 Backtracked to alpha= 0.01 + + -------- + Step 115 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06223878 5.25712020 3.32771690 + 2 Si 14.0000 4.12198343 5.45607300 7.50695172 + 3 Si 14.0000 1.09207981 9.74439912 4.37855511 + 4 Si 14.0000 4.09214239 0.96879408 6.45611351 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.80072389 7.62326269 8.96497591 + 7 Mg 12.0000 4.38349832 3.08993051 1.86969271 + 8 O 8.0000 0.99872757 8.18965157 1.86845774 + 9 O 8.0000 4.18549464 2.52354163 8.96621088 + 10 O 8.0000 3.57453515 6.66778544 4.33876891 + 11 O 8.0000 1.60968705 4.04540776 6.49589972 + 12 O 8.0000 1.60061982 4.41667489 0.46319185 + 13 O 8.0000 3.58360238 6.29651831 10.37147678 + 14 O 8.0000 1.72415912 1.35881844 2.71412994 + 15 O 8.0000 3.46006309 9.35437477 8.12053868 + 16 O 8.0000 4.52634853 10.32101294 3.95014188 + 17 O 8.0000 0.65787367 0.39218026 6.88452675 + 18 O 8.0000 -0.02161692 7.30802674 5.85706692 + 19 O 8.0000 5.20583913 3.40516647 4.97760171 + 20 H 1.0000 4.46373415 7.13985691 2.64965064 + 21 H 1.0000 0.72048806 3.57333629 8.18501798 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.565 -0.249 0.835 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + a= 6.623 b= 10.961 c= 10.046 + alpha= 89.739 beta= 90.204 gamma= 92.535 + omega= 728.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.006 0.123 > + b2=< 0.021 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.249 0.835 > + a2=< -0.079 10.961 0.039 > + a3=< -1.302 0.001 9.962 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.021 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.623 b= 10.961 c= 10.046 + alpha= 89.739 beta= 90.204 gamma= 92.535 + omega= 728.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523541 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089051149E+03 -0.30461E-09 0.25450E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089051149E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249399018E+02 ( 0.46862E+00/electron) + hartree energy : 0.4600719698E+02 ( 0.95848E+00/electron) + exc-corr energy : -0.5258533274E+02 ( -0.10955E+01/electron) + ion-ion energy : -0.2008100760E+03 ( -0.95624E+01/ion) + + kinetic (planewave) : 0.1482912577E+03 ( 0.30894E+01/electron) + V_local (planewave) : -0.1456095605E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4198600383E+01 ( -0.87471E-01/electron) + V_Coul (planewave) : 0.9201439397E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6800350061E+02 ( -0.14167E+01/electron) + Virial Coefficient : -0.8483120952E+00 + + orbital energies: + 0.6133711E+00 ( 16.691eV) + 0.5927292E+00 ( 16.129eV) + 0.5771192E+00 ( 15.704eV) + 0.5679534E+00 ( 15.455eV) + 0.5556722E+00 ( 15.121eV) + 0.5341625E+00 ( 14.535eV) + 0.5219858E+00 ( 14.204eV) + 0.5185953E+00 ( 14.112eV) + 0.4934752E+00 ( 13.428eV) + 0.4862740E+00 ( 13.232eV) + 0.4703634E+00 ( 12.799eV) + 0.4561671E+00 ( 12.413eV) + 0.4533605E+00 ( 12.337eV) + 0.4328445E+00 ( 11.778eV) + 0.4292391E+00 ( 11.680eV) + 0.4137763E+00 ( 11.260eV) + 0.4105238E+00 ( 11.171eV) + 0.3976661E+00 ( 10.821eV) + 0.3830838E+00 ( 10.424eV) + 0.3568376E+00 ( 9.710eV) + 0.3559925E+00 ( 9.687eV) + 0.3369234E+00 ( 9.168eV) + 0.3269108E+00 ( 8.896eV) + 0.3144771E+00 ( 8.557eV) + 0.2963050E+00 ( 8.063eV) + 0.2962091E+00 ( 8.060eV) + 0.2831833E+00 ( 7.706eV) + 0.2781849E+00 ( 7.570eV) + 0.2521272E+00 ( 6.861eV) + 0.2263910E+00 ( 6.160eV) + 0.2042904E+00 ( 5.559eV) + 0.2011239E+00 ( 5.473eV) + 0.1878607E+00 ( 5.112eV) + 0.1717162E+00 ( 4.673eV) + 0.1579126E+00 ( 4.297eV) + 0.1344801E+00 ( 3.659eV) + -0.7425616E-01 ( -2.021eV) + -0.7957179E-01 ( -2.165eV) + -0.1298687E+00 ( -3.534eV) + -0.1523538E+00 ( -4.146eV) + -0.1535344E+00 ( -4.178eV) + -0.1763419E+00 ( -4.799eV) + -0.1834459E+00 ( -4.992eV) + -0.2476374E+00 ( -6.739eV) + -0.2517603E+00 ( -6.851eV) + -0.2823846E+00 ( -7.684eV) + -0.3040427E+00 ( -8.273eV) + -0.4070959E+00 ( -11.078eV) + + Total PSPW energy : -0.2089051149E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00270 -0.00875 0.01110 ) + 2 Si ( 0.00270 0.00875 -0.01110 ) + 3 Si ( 0.00254 0.00175 -0.00482 ) + 4 Si ( -0.00254 -0.00175 0.00482 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00870 0.00349 -0.00019 ) + 7 Mg ( 0.00870 -0.00349 0.00019 ) + 8 O ( 0.01825 0.01969 -0.00018 ) + 9 O ( -0.01825 -0.01969 0.00018 ) + 10 O ( 0.01111 0.02493 -0.00710 ) + 11 O ( -0.01111 -0.02493 0.00710 ) + 12 O ( 0.00195 -0.02672 -0.00691 ) + 13 O ( -0.00195 0.02672 0.00691 ) + 14 O ( 0.00155 -0.00244 0.01726 ) + 15 O ( -0.00155 0.00244 -0.01726 ) + 16 O ( -0.04141 -0.00649 0.01869 ) + 17 O ( 0.04141 0.00649 -0.01869 ) + 18 O ( -0.00290 0.00102 -0.01479 ) + 19 O ( 0.00290 -0.00102 0.01479 ) + 20 H ( 0.00260 0.01106 -0.00541 ) + 21 H ( -0.00260 -0.01106 0.00541 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.104007E+00 + |F|/nion = 0.495270E-02 + max|Fatom|= 0.458944E-01 ( 2.360eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05513 0.03596 -0.03351 ) + ( 0.05304 0.02418 -0.02621 ) + ( -0.02731 -0.02033 0.08345 ) + =================================================== + |S| = 0.13290E+00 + pressure = 0.542E-01 au + = 0.160E+02 Mbar + = 0.160E+04 GPa + = 0.158E+08 atm + + + dE/da = 0.04921 + dE/db = 0.02385 + dE/dc = 0.08708 + dE/dalpha = 0.27201 + dE/dbeta = 0.22708 + dE/dgamma = -0.36375 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222715E+00 + main loop : 0.562972E+01 + epilogue : 0.369279E-01 + total : 0.588936E+01 + cputime/step: 0.140743E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334363E-01 0.835907E-02 + dot products : 0.404782E+00 0.101196E+00 + geodesic : 0.456262E-01 0.114065E-01 + ffm_dgemm : 0.139632E-01 0.349081E-02 + fmf_dgemm : 0.416803E-01 0.104201E-01 + m_diagonalize : 0.241590E-02 0.603974E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141013E-01 0.352532E-02 + local pseudopotentials : 0.439906E-02 0.109977E-02 + non-local pseudopotentials : 0.643530E+00 0.160882E+00 + hartree potentials : 0.650406E-03 0.162601E-03 + ion-ion interaction : 0.123752E+01 0.309381E+00 + structure factors : 0.324831E-01 0.812078E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.450797E-01 0.112699E-01 + queue fft : 0.185131E+00 0.462828E-01 + queue fft (serial) : 0.990226E-01 0.247557E-01 + queue fft (message passing): 0.695004E-01 0.173751E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:06 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 115 -208.90511490 -2.6D-04 0.29329 0.11451 0.00036 0.00301 9530.5 + ok + + Forcing step in negative mode 1 eval=-3.8D+01 grad= 7.9D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.60 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99961191786743 48.00000000000000 3.8808213257368607E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.330 0.849 > + a2=< -0.083 10.951 0.042 > + a3=< -1.294 0.008 9.956 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.029 0.574 0.003 > + b3=< -0.081 -0.003 0.621 > + lattice: a= 6.614 b= 10.952 c= 10.040 + alpha= 89.683 beta= 90.021 gamma= 93.264 + omega= 726.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62517892 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088876047E+03 -0.45948E-04 0.38175E-02 + 20 -0.2088876889E+03 -0.57067E-06 0.34794E-05 + 30 -0.2088876900E+03 -0.11420E-07 0.30785E-07 + 40 -0.2088876900E+03 -0.96509E-09 0.29498E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088876900E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2263889903E+02 ( 0.47164E+00/electron) + hartree energy : 0.4596961985E+02 ( 0.95770E+00/electron) + exc-corr energy : -0.5262142597E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2009860229E+03 ( -0.95708E+01/ion) + + kinetic (planewave) : 0.1484328188E+03 ( 0.30924E+01/electron) + V_local (planewave) : -0.1454879213E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4194758561E+01 ( -0.87391E-01/electron) + V_Coul (planewave) : 0.9193923971E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6805047967E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8474805019E+00 + + orbital energies: + 0.6149177E+00 ( 16.733eV) + 0.5960057E+00 ( 16.218eV) + 0.5782402E+00 ( 15.735eV) + 0.5681562E+00 ( 15.460eV) + 0.5568888E+00 ( 15.154eV) + 0.5361548E+00 ( 14.590eV) + 0.5245867E+00 ( 14.275eV) + 0.5218622E+00 ( 14.201eV) + 0.4958646E+00 ( 13.493eV) + 0.4887281E+00 ( 13.299eV) + 0.4731581E+00 ( 12.875eV) + 0.4577038E+00 ( 12.455eV) + 0.4535732E+00 ( 12.342eV) + 0.4356130E+00 ( 11.854eV) + 0.4286047E+00 ( 11.663eV) + 0.4170601E+00 ( 11.349eV) + 0.4113674E+00 ( 11.194eV) + 0.4000244E+00 ( 10.885eV) + 0.3844041E+00 ( 10.460eV) + 0.3595727E+00 ( 9.785eV) + 0.3582642E+00 ( 9.749eV) + 0.3380295E+00 ( 9.198eV) + 0.3285673E+00 ( 8.941eV) + 0.3170204E+00 ( 8.627eV) + 0.2976788E+00 ( 8.100eV) + 0.2971803E+00 ( 8.087eV) + 0.2841096E+00 ( 7.731eV) + 0.2787404E+00 ( 7.585eV) + 0.2525354E+00 ( 6.872eV) + 0.2276960E+00 ( 6.196eV) + 0.2053336E+00 ( 5.587eV) + 0.2025119E+00 ( 5.511eV) + 0.1888429E+00 ( 5.139eV) + 0.1733667E+00 ( 4.718eV) + 0.1594841E+00 ( 4.340eV) + 0.1365136E+00 ( 3.715eV) + -0.7308420E-01 ( -1.989eV) + -0.7768413E-01 ( -2.114eV) + -0.1288612E+00 ( -3.507eV) + -0.1515081E+00 ( -4.123eV) + -0.1516340E+00 ( -4.126eV) + -0.1760818E+00 ( -4.791eV) + -0.1810053E+00 ( -4.925eV) + -0.2470912E+00 ( -6.724eV) + -0.2516808E+00 ( -6.849eV) + -0.2809852E+00 ( -7.646eV) + -0.3028105E+00 ( -8.240eV) + -0.4064854E+00 ( -11.061eV) + + Total PSPW energy : -0.2088876900E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305962E+01 + main loop : 0.126737E+02 + epilogue : 0.373919E-01 + total : 0.157707E+02 + cputime/step: 0.158421E+00 ( 80 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.977437E-01 0.122180E-02 + dot products : 0.246232E+01 0.307789E-01 + geodesic : 0.235949E+01 0.294937E-01 + ffm_dgemm : 0.432966E+00 0.541208E-02 + fmf_dgemm : 0.187487E+01 0.234359E-01 + m_diagonalize : 0.427504E-01 0.534379E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281685E+00 0.352106E-02 + local pseudopotentials : 0.591040E-03 0.738800E-05 + non-local pseudopotentials : 0.330581E+01 0.413226E-01 + hartree potentials : 0.125384E-01 0.156730E-03 + ion-ion interaction : 0.117969E+01 0.147461E-01 + structure factors : 0.985358E-01 0.123170E-02 + phase factors : 0.658035E-04 0.822544E-06 + masking and packing : 0.358216E+00 0.447770E-02 + queue fft : 0.365308E+01 0.456636E-01 + queue fft (serial) : 0.197957E+01 0.247446E-01 + queue fft (message passing): 0.136610E+01 0.170763E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:22 2011 <<< + Line search: + step= 0.60 grad=-1.5D-02 hess= 7.3D-02 energy= -208.887690 mode=bracket + new step= 0.10 predicted energy= -208.905843 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991466208034 48.00000000000001 8.5337919657035854E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.563 -0.262 0.837 > + a2=< -0.079 10.959 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.023 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.621 b= 10.959 c= 10.045 + alpha= 89.730 beta= 90.173 gamma= 92.657 + omega= 728.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521466 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088976347E+03 -0.31519E-04 0.27116E-02 + 20 -0.2088976930E+03 -0.40542E-06 0.23726E-05 + 30 -0.2088976938E+03 -0.82470E-08 0.22510E-07 + 40 -0.2088976938E+03 -0.71654E-09 0.22652E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088976938E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2251955525E+02 ( 0.46916E+00/electron) + hartree energy : 0.4599709868E+02 ( 0.95827E+00/electron) + exc-corr energy : -0.5259036615E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008398096E+03 ( -0.95638E+01/ion) + + kinetic (planewave) : 0.1483044944E+03 ( 0.30897E+01/electron) + V_local (planewave) : -0.1455753960E+03 ( -0.30328E+01/electron) + V_nl (planewave) : -0.4193715104E+01 ( -0.87369E-01/electron) + V_Coul (planewave) : 0.9199419735E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6801002538E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8481532516E+00 + + orbital energies: + 0.6136416E+00 ( 16.698eV) + 0.5935954E+00 ( 16.153eV) + 0.5772440E+00 ( 15.708eV) + 0.5678042E+00 ( 15.451eV) + 0.5556804E+00 ( 15.121eV) + 0.5347775E+00 ( 14.552eV) + 0.5225360E+00 ( 14.219eV) + 0.5192738E+00 ( 14.130eV) + 0.4940080E+00 ( 13.443eV) + 0.4866155E+00 ( 13.242eV) + 0.4708623E+00 ( 12.813eV) + 0.4563589E+00 ( 12.418eV) + 0.4533311E+00 ( 12.336eV) + 0.4332215E+00 ( 11.789eV) + 0.4290578E+00 ( 11.675eV) + 0.4145068E+00 ( 11.279eV) + 0.4107475E+00 ( 11.177eV) + 0.3980222E+00 ( 10.831eV) + 0.3833004E+00 ( 10.430eV) + 0.3573564E+00 ( 9.724eV) + 0.3562807E+00 ( 9.695eV) + 0.3371238E+00 ( 9.174eV) + 0.3271531E+00 ( 8.902eV) + 0.3149378E+00 ( 8.570eV) + 0.2966120E+00 ( 8.071eV) + 0.2963945E+00 ( 8.065eV) + 0.2834501E+00 ( 7.713eV) + 0.2783257E+00 ( 7.574eV) + 0.2521342E+00 ( 6.861eV) + 0.2266109E+00 ( 6.166eV) + 0.2044802E+00 ( 5.564eV) + 0.2013898E+00 ( 5.480eV) + 0.1881143E+00 ( 5.119eV) + 0.1720073E+00 ( 4.681eV) + 0.1582258E+00 ( 4.306eV) + 0.1349356E+00 ( 3.672eV) + -0.7411883E-01 ( -2.017eV) + -0.7932415E-01 ( -2.159eV) + -0.1297274E+00 ( -3.530eV) + -0.1522463E+00 ( -4.143eV) + -0.1532634E+00 ( -4.171eV) + -0.1762796E+00 ( -4.797eV) + -0.1830406E+00 ( -4.981eV) + -0.2475694E+00 ( -6.737eV) + -0.2517810E+00 ( -6.851eV) + -0.2821880E+00 ( -7.679eV) + -0.3038326E+00 ( -8.268eV) + -0.4069684E+00 ( -11.074eV) + + Total PSPW energy : -0.2088976938E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305807E+01 + main loop : 0.126569E+02 + epilogue : 0.367050E-01 + total : 0.157517E+02 + cputime/step: 0.156258E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100805E+00 0.124451E-02 + dot products : 0.252569E+01 0.311814E-01 + geodesic : 0.224261E+01 0.276866E-01 + ffm_dgemm : 0.437303E+00 0.539880E-02 + fmf_dgemm : 0.181281E+01 0.223804E-01 + m_diagonalize : 0.424721E-01 0.524347E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285642E+00 0.352645E-02 + local pseudopotentials : 0.593901E-03 0.733211E-05 + non-local pseudopotentials : 0.332165E+01 0.410080E-01 + hartree potentials : 0.128493E-01 0.158634E-03 + ion-ion interaction : 0.118027E+01 0.145713E-01 + structure factors : 0.100136E+00 0.123624E-02 + phase factors : 0.698566E-04 0.862428E-06 + masking and packing : 0.361641E+00 0.446471E-02 + queue fft : 0.368914E+01 0.455450E-01 + queue fft (serial) : 0.199647E+01 0.246478E-01 + queue fft (message passing): 0.138385E+01 0.170845E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995241211910 48.00000000000000 4.7587880899868651E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.252 0.835 > + a2=< -0.079 10.960 0.039 > + a3=< -1.302 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.961 c= 10.046 + alpha= 89.737 beta= 90.196 gamma= 92.566 + omega= 728.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089054736E+03 -0.13209E-05 0.73229E-04 + 20 -0.2089054760E+03 -0.16459E-07 0.92049E-07 + 30 -0.2089054761E+03 -0.73193E-09 0.79170E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089054761E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249980519E+02 ( 0.46875E+00/electron) + hartree energy : 0.4600644719E+02 ( 0.95847E+00/electron) + exc-corr energy : -0.5258704517E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008175233E+03 ( -0.95627E+01/ion) + + kinetic (planewave) : 0.1482998821E+03 ( 0.30896E+01/electron) + V_local (planewave) : -0.1456071345E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4200102357E+01 ( -0.87502E-01/electron) + V_Coul (planewave) : 0.9201289438E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6800573440E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8482817055E+00 + + orbital energies: + 0.6134377E+00 ( 16.693eV) + 0.5928161E+00 ( 16.131eV) + 0.5771879E+00 ( 15.706eV) + 0.5679804E+00 ( 15.456eV) + 0.5557218E+00 ( 15.122eV) + 0.5341988E+00 ( 14.536eV) + 0.5220771E+00 ( 14.207eV) + 0.5187059E+00 ( 14.115eV) + 0.4935775E+00 ( 13.431eV) + 0.4863873E+00 ( 13.235eV) + 0.4704629E+00 ( 12.802eV) + 0.4562268E+00 ( 12.415eV) + 0.4533779E+00 ( 12.337eV) + 0.4329586E+00 ( 11.781eV) + 0.4292244E+00 ( 11.680eV) + 0.4138993E+00 ( 11.263eV) + 0.4105410E+00 ( 11.171eV) + 0.3977752E+00 ( 10.824eV) + 0.3831417E+00 ( 10.426eV) + 0.3569463E+00 ( 9.713eV) + 0.3560829E+00 ( 9.690eV) + 0.3369593E+00 ( 9.169eV) + 0.3269726E+00 ( 8.897eV) + 0.3145738E+00 ( 8.560eV) + 0.2963431E+00 ( 8.064eV) + 0.2962524E+00 ( 8.062eV) + 0.2832146E+00 ( 7.707eV) + 0.2782024E+00 ( 7.570eV) + 0.2521508E+00 ( 6.861eV) + 0.2264482E+00 ( 6.162eV) + 0.2043411E+00 ( 5.560eV) + 0.2011709E+00 ( 5.474eV) + 0.1878881E+00 ( 5.113eV) + 0.1717745E+00 ( 4.674eV) + 0.1579751E+00 ( 4.299eV) + 0.1345516E+00 ( 3.661eV) + -0.7419553E-01 ( -2.019eV) + -0.7947909E-01 ( -2.163eV) + -0.1298182E+00 ( -3.533eV) + -0.1523098E+00 ( -4.145eV) + -0.1534433E+00 ( -4.175eV) + -0.1763261E+00 ( -4.798eV) + -0.1833384E+00 ( -4.989eV) + -0.2476042E+00 ( -6.738eV) + -0.2517520E+00 ( -6.851eV) + -0.2823201E+00 ( -7.682eV) + -0.3039871E+00 ( -8.272eV) + -0.4070697E+00 ( -11.077eV) + + Total PSPW energy : -0.2089054761E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305803E+01 + main loop : 0.991136E+01 + epilogue : 0.364680E-01 + total : 0.130059E+02 + cputime/step: 0.159861E+00 ( 62 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.766821E-01 0.123681E-02 + dot products : 0.202394E+01 0.326442E-01 + geodesic : 0.173172E+01 0.279309E-01 + ffm_dgemm : 0.342539E+00 0.552482E-02 + fmf_dgemm : 0.139656E+01 0.225251E-01 + m_diagonalize : 0.335522E-01 0.541164E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218544E+00 0.352491E-02 + local pseudopotentials : 0.591993E-03 0.954828E-05 + non-local pseudopotentials : 0.261415E+01 0.421637E-01 + hartree potentials : 0.101006E-01 0.162913E-03 + ion-ion interaction : 0.884739E+00 0.142700E-01 + structure factors : 0.780098E-01 0.125822E-02 + phase factors : 0.631809E-04 0.101905E-05 + masking and packing : 0.284988E+00 0.459659E-02 + queue fft : 0.286475E+01 0.462057E-01 + queue fft (serial) : 0.153370E+01 0.247370E-01 + queue fft (message passing): 0.108004E+01 0.174200E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:50 2011 <<< +warning: line search wanted E= -208.905843 found E= -208.897694 Backtracked to alpha= 0.03 + + -------- + Step 116 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06218402 5.25604278 3.32804471 + 2 Si 14.0000 4.12163636 5.45363257 7.50711930 + 3 Si 14.0000 1.09211974 9.74324844 4.37867980 + 4 Si 14.0000 4.09170064 0.96642692 6.45648422 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.80067066 7.62216734 8.96501003 + 7 Mg 12.0000 4.38314972 3.08750802 1.87015399 + 8 O 8.0000 0.99878596 8.18885201 1.86863852 + 9 O 8.0000 4.18503442 2.52082334 8.96652550 + 10 O 8.0000 3.57421342 6.66575112 4.33913662 + 11 O 8.0000 1.60960696 4.04392423 6.49602739 + 12 O 8.0000 1.60067518 4.41547070 0.46367025 + 13 O 8.0000 3.58314519 6.29420465 10.37149377 + 14 O 8.0000 1.72393763 1.35797188 2.71450913 + 15 O 8.0000 3.45988275 9.35170347 8.12065489 + 16 O 8.0000 4.52555131 10.31817583 3.95066147 + 17 O 8.0000 0.65826906 0.39149953 6.88450255 + 18 O 8.0000 -0.02145762 7.30756450 5.85694915 + 19 O 8.0000 5.20527799 3.40211085 4.97821486 + 20 H 1.0000 4.46268888 7.13695960 2.64941552 + 21 H 1.0000 0.72113150 3.57271575 8.18574850 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.565 -0.252 0.835 > + a2=< -0.079 10.960 0.039 > + a3=< -1.302 0.002 9.961 > + a= 6.622 b= 10.961 c= 10.046 + alpha= 89.737 beta= 90.196 gamma= 92.566 + omega= 728.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:50 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.252 0.835 > + a2=< -0.079 10.960 0.039 > + a3=< -1.302 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.961 c= 10.046 + alpha= 89.737 beta= 90.196 gamma= 92.566 + omega= 728.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62522980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089054761E+03 -0.29387E-09 0.30588E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089054761E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249980448E+02 ( 0.46875E+00/electron) + hartree energy : 0.4600644645E+02 ( 0.95847E+00/electron) + exc-corr energy : -0.5258704511E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008175233E+03 ( -0.95627E+01/ion) + + kinetic (planewave) : 0.1482998807E+03 ( 0.30896E+01/electron) + V_local (planewave) : -0.1456071328E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4200101983E+01 ( -0.87502E-01/electron) + V_Coul (planewave) : 0.9201289291E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6800573432E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8482817088E+00 + + orbital energies: + 0.6134377E+00 ( 16.693eV) + 0.5928161E+00 ( 16.131eV) + 0.5771879E+00 ( 15.706eV) + 0.5679804E+00 ( 15.456eV) + 0.5557217E+00 ( 15.122eV) + 0.5341988E+00 ( 14.536eV) + 0.5220771E+00 ( 14.207eV) + 0.5187059E+00 ( 14.115eV) + 0.4935775E+00 ( 13.431eV) + 0.4863873E+00 ( 13.235eV) + 0.4704628E+00 ( 12.802eV) + 0.4562268E+00 ( 12.415eV) + 0.4533779E+00 ( 12.337eV) + 0.4329586E+00 ( 11.781eV) + 0.4292243E+00 ( 11.680eV) + 0.4138993E+00 ( 11.263eV) + 0.4105409E+00 ( 11.171eV) + 0.3977752E+00 ( 10.824eV) + 0.3831417E+00 ( 10.426eV) + 0.3569463E+00 ( 9.713eV) + 0.3560829E+00 ( 9.690eV) + 0.3369593E+00 ( 9.169eV) + 0.3269726E+00 ( 8.897eV) + 0.3145738E+00 ( 8.560eV) + 0.2963431E+00 ( 8.064eV) + 0.2962524E+00 ( 8.062eV) + 0.2832146E+00 ( 7.707eV) + 0.2782024E+00 ( 7.570eV) + 0.2521508E+00 ( 6.861eV) + 0.2264482E+00 ( 6.162eV) + 0.2043411E+00 ( 5.560eV) + 0.2011709E+00 ( 5.474eV) + 0.1878881E+00 ( 5.113eV) + 0.1717745E+00 ( 4.674eV) + 0.1579751E+00 ( 4.299eV) + 0.1345516E+00 ( 3.661eV) + -0.7419554E-01 ( -2.019eV) + -0.7947910E-01 ( -2.163eV) + -0.1298182E+00 ( -3.533eV) + -0.1523098E+00 ( -4.145eV) + -0.1534433E+00 ( -4.175eV) + -0.1763261E+00 ( -4.798eV) + -0.1833384E+00 ( -4.989eV) + -0.2476042E+00 ( -6.738eV) + -0.2517520E+00 ( -6.851eV) + -0.2823202E+00 ( -7.682eV) + -0.3039871E+00 ( -8.272eV) + -0.4070697E+00 ( -11.077eV) + + Total PSPW energy : -0.2089054761E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00254 -0.00864 0.01100 ) + 2 Si ( 0.00254 0.00864 -0.01100 ) + 3 Si ( 0.00244 0.00187 -0.00487 ) + 4 Si ( -0.00244 -0.00187 0.00487 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00877 0.00341 -0.00017 ) + 7 Mg ( 0.00877 -0.00341 0.00017 ) + 8 O ( 0.01821 0.01958 -0.00012 ) + 9 O ( -0.01821 -0.01958 0.00012 ) + 10 O ( 0.01131 0.02462 -0.00720 ) + 11 O ( -0.01131 -0.02462 0.00720 ) + 12 O ( 0.00166 -0.02667 -0.00688 ) + 13 O ( -0.00166 0.02667 0.00688 ) + 14 O ( 0.00161 -0.00255 0.01724 ) + 15 O ( -0.00161 0.00255 -0.01724 ) + 16 O ( -0.04148 -0.00646 0.01857 ) + 17 O ( 0.04148 0.00646 -0.01857 ) + 18 O ( -0.00273 0.00090 -0.01461 ) + 19 O ( 0.00273 -0.00090 0.01461 ) + 20 H ( 0.00267 0.01108 -0.00538 ) + 21 H ( -0.00267 -0.01108 0.00538 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.103734E+00 + |F|/nion = 0.493969E-02 + max|Fatom|= 0.459053E-01 ( 2.361eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05440 0.03517 -0.03331 ) + ( 0.05173 0.02387 -0.02610 ) + ( -0.02718 -0.02033 0.08312 ) + =================================================== + |S| = 0.13151E+00 + pressure = 0.538E-01 au + = 0.158E+02 Mbar + = 0.158E+04 GPa + = 0.156E+08 atm + + + dE/da = 0.04853 + dE/db = 0.02354 + dE/dc = 0.08673 + dE/dalpha = 0.27095 + dE/dbeta = 0.22558 + dE/dgamma = -0.35506 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223785E+00 + main loop : 0.559513E+01 + epilogue : 0.382879E-01 + total : 0.585720E+01 + cputime/step: 0.139878E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337930E-01 0.844824E-02 + dot products : 0.374515E+00 0.936287E-01 + geodesic : 0.460036E-01 0.115009E-01 + ffm_dgemm : 0.140948E-01 0.352371E-02 + fmf_dgemm : 0.415668E-01 0.103917E-01 + m_diagonalize : 0.245619E-02 0.614047E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140939E-01 0.352347E-02 + local pseudopotentials : 0.442719E-02 0.110680E-02 + non-local pseudopotentials : 0.604129E+00 0.151032E+00 + hartree potentials : 0.688314E-03 0.172079E-03 + ion-ion interaction : 0.123759E+01 0.309398E+00 + structure factors : 0.323813E-01 0.809532E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.454392E-01 0.113598E-01 + queue fft : 0.185044E+00 0.462611E-01 + queue fft (serial) : 0.992439E-01 0.248110E-01 + queue fft (message passing): 0.694158E-01 0.173540E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:56 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 116 -208.90547606 -3.6D-04 0.29272 0.11402 0.00042 0.00340 9580.9 + ok + + Forcing step in negative mode 1 eval=-4.9D+01 grad= 7.5D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.61 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99961306287812 47.99999999999999 3.8693712188120344E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.331 0.851 > + a2=< -0.083 10.950 0.042 > + a3=< -1.293 0.009 9.956 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.029 0.574 0.003 > + b3=< -0.081 -0.003 0.621 > + lattice: a= 6.612 b= 10.951 c= 10.039 + alpha= 89.677 beta= 89.996 gamma= 93.269 + omega= 725.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62504785 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088885006E+03 -0.51873E-04 0.53075E-02 + 20 -0.2088885958E+03 -0.64984E-06 0.38196E-05 + 30 -0.2088885970E+03 -0.13248E-07 0.36340E-07 + 40 -0.2088885971E+03 -0.75410E-09 0.43616E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088885971E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2266182492E+02 ( 0.47212E+00/electron) + hartree energy : 0.4597221407E+02 ( 0.95775E+00/electron) + exc-corr energy : -0.5262558412E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010085282E+03 ( -0.95718E+01/ion) + + kinetic (planewave) : 0.1484554401E+03 ( 0.30928E+01/electron) + V_local (planewave) : -0.1454823371E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4199801813E+01 ( -0.87496E-01/electron) + V_Coul (planewave) : 0.9194442814E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6805590439E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8473493130E+00 + + orbital energies: + 0.6151949E+00 ( 16.740eV) + 0.5963897E+00 ( 16.229eV) + 0.5785953E+00 ( 15.745eV) + 0.5680748E+00 ( 15.458eV) + 0.5570558E+00 ( 15.158eV) + 0.5361753E+00 ( 14.590eV) + 0.5252506E+00 ( 14.293eV) + 0.5221753E+00 ( 14.209eV) + 0.4962611E+00 ( 13.504eV) + 0.4889909E+00 ( 13.306eV) + 0.4735611E+00 ( 12.886eV) + 0.4579399E+00 ( 12.461eV) + 0.4537271E+00 ( 12.347eV) + 0.4359183E+00 ( 11.862eV) + 0.4286759E+00 ( 11.665eV) + 0.4173564E+00 ( 11.357eV) + 0.4114432E+00 ( 11.196eV) + 0.4004549E+00 ( 10.897eV) + 0.3846544E+00 ( 10.467eV) + 0.3599758E+00 ( 9.796eV) + 0.3585527E+00 ( 9.757eV) + 0.3381384E+00 ( 9.201eV) + 0.3287114E+00 ( 8.945eV) + 0.3173723E+00 ( 8.636eV) + 0.2979245E+00 ( 8.107eV) + 0.2975450E+00 ( 8.097eV) + 0.2840327E+00 ( 7.729eV) + 0.2788347E+00 ( 7.588eV) + 0.2527965E+00 ( 6.879eV) + 0.2278942E+00 ( 6.201eV) + 0.2057994E+00 ( 5.600eV) + 0.2026496E+00 ( 5.514eV) + 0.1890128E+00 ( 5.143eV) + 0.1735538E+00 ( 4.723eV) + 0.1596048E+00 ( 4.343eV) + 0.1368107E+00 ( 3.723eV) + -0.7282531E-01 ( -1.982eV) + -0.7719522E-01 ( -2.101eV) + -0.1287976E+00 ( -3.505eV) + -0.1512149E+00 ( -4.115eV) + -0.1512843E+00 ( -4.117eV) + -0.1759460E+00 ( -4.788eV) + -0.1806690E+00 ( -4.916eV) + -0.2468642E+00 ( -6.718eV) + -0.2515609E+00 ( -6.845eV) + -0.2807823E+00 ( -7.641eV) + -0.3026689E+00 ( -8.236eV) + -0.4063832E+00 ( -11.058eV) + + Total PSPW energy : -0.2088885971E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306080E+01 + main loop : 0.141409E+02 + epilogue : 0.368400E-01 + total : 0.172385E+02 + cputime/step: 0.166363E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.105258E+00 0.123832E-02 + dot products : 0.299941E+01 0.352871E-01 + geodesic : 0.253855E+01 0.298653E-01 + ffm_dgemm : 0.464630E+00 0.546624E-02 + fmf_dgemm : 0.201314E+01 0.236840E-01 + m_diagonalize : 0.443680E-01 0.521977E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299204E+00 0.352005E-02 + local pseudopotentials : 0.584126E-03 0.687206E-05 + non-local pseudopotentials : 0.395874E+01 0.465734E-01 + hartree potentials : 0.137310E-01 0.161541E-03 + ion-ion interaction : 0.117981E+01 0.138801E-01 + structure factors : 0.108916E+00 0.128136E-02 + phase factors : 0.720024E-04 0.847087E-06 + masking and packing : 0.398273E+00 0.468556E-02 + queue fft : 0.401698E+01 0.472586E-01 + queue fft (serial) : 0.211695E+01 0.249053E-01 + queue fft (message passing): 0.154974E+01 0.182323E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:13 2011 <<< + Line search: + step= 0.61 grad=-1.5D-02 hess= 7.1D-02 energy= -208.888597 mode=bracket + new step= 0.11 predicted energy= -208.906297 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991476465543 48.00000000000000 8.5235344570833149E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.562 -0.266 0.838 > + a2=< -0.080 10.958 0.039 > + a3=< -1.300 0.003 9.960 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.959 c= 10.045 + alpha= 89.726 beta= 90.161 gamma= 92.690 + omega= 728.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62518643 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088981843E+03 -0.34945E-04 0.36488E-02 + 20 -0.2088982489E+03 -0.45285E-06 0.25430E-05 + 30 -0.2088982498E+03 -0.94267E-08 0.25878E-07 + 40 -0.2088982498E+03 -0.85267E-09 0.30062E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088982498E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2252982333E+02 ( 0.46937E+00/electron) + hartree energy : 0.4599662638E+02 ( 0.95826E+00/electron) + exc-corr energy : -0.5259293424E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2008518875E+03 ( -0.95644E+01/ion) + + kinetic (planewave) : 0.1483177175E+03 ( 0.30900E+01/electron) + V_local (planewave) : -0.1455715391E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4196232856E+01 ( -0.87422E-01/electron) + V_Coul (planewave) : 0.9199325277E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6801337499E+02 ( -0.14169E+01/electron) + Virial Coefficient : -0.8480975591E+00 + + orbital energies: + 0.6137612E+00 ( 16.701eV) + 0.5937540E+00 ( 16.157eV) + 0.5773802E+00 ( 15.711eV) + 0.5678185E+00 ( 15.451eV) + 0.5557628E+00 ( 15.123eV) + 0.5348206E+00 ( 14.553eV) + 0.5227484E+00 ( 14.225eV) + 0.5194512E+00 ( 14.135eV) + 0.4941854E+00 ( 13.448eV) + 0.4867822E+00 ( 13.246eV) + 0.4710377E+00 ( 12.818eV) + 0.4564649E+00 ( 12.421eV) + 0.4533789E+00 ( 12.337eV) + 0.4333949E+00 ( 11.793eV) + 0.4290541E+00 ( 11.675eV) + 0.4146920E+00 ( 11.284eV) + 0.4107779E+00 ( 11.178eV) + 0.3982158E+00 ( 10.836eV) + 0.3834078E+00 ( 10.433eV) + 0.3575433E+00 ( 9.729eV) + 0.3564290E+00 ( 9.699eV) + 0.3371806E+00 ( 9.175eV) + 0.3272438E+00 ( 8.905eV) + 0.3151040E+00 ( 8.574eV) + 0.2966988E+00 ( 8.074eV) + 0.2965053E+00 ( 8.068eV) + 0.2834711E+00 ( 7.714eV) + 0.2783588E+00 ( 7.575eV) + 0.2522052E+00 ( 6.863eV) + 0.2267064E+00 ( 6.169eV) + 0.2046176E+00 ( 5.568eV) + 0.2014638E+00 ( 5.482eV) + 0.1881755E+00 ( 5.121eV) + 0.1721013E+00 ( 4.683eV) + 0.1583142E+00 ( 4.308eV) + 0.1350651E+00 ( 3.675eV) + -0.7400859E-01 ( -2.014eV) + -0.7913727E-01 ( -2.153eV) + -0.1296620E+00 ( -3.528eV) + -0.1521468E+00 ( -4.140eV) + -0.1531036E+00 ( -4.166eV) + -0.1762398E+00 ( -4.796eV) + -0.1828666E+00 ( -4.976eV) + -0.2474920E+00 ( -6.735eV) + -0.2517521E+00 ( -6.851eV) + -0.2820823E+00 ( -7.676eV) + -0.3037473E+00 ( -8.265eV) + -0.4069224E+00 ( -11.073eV) + + Total PSPW energy : -0.2088982498E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305834E+01 + main loop : 0.133210E+02 + epilogue : 0.372951E-01 + total : 0.164166E+02 + cputime/step: 0.160494E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102155E+00 0.123079E-02 + dot products : 0.277017E+01 0.333755E-01 + geodesic : 0.231742E+01 0.279207E-01 + ffm_dgemm : 0.445965E+00 0.537307E-02 + fmf_dgemm : 0.185517E+01 0.223514E-01 + m_diagonalize : 0.425413E-01 0.512545E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292671E+00 0.352616E-02 + local pseudopotentials : 0.593185E-03 0.714681E-05 + non-local pseudopotentials : 0.364772E+01 0.439484E-01 + hartree potentials : 0.134163E-01 0.161642E-03 + ion-ion interaction : 0.118078E+01 0.142263E-01 + structure factors : 0.105089E+00 0.126613E-02 + phase factors : 0.731945E-04 0.881861E-06 + masking and packing : 0.371327E+00 0.447382E-02 + queue fft : 0.383163E+01 0.461642E-01 + queue fft (serial) : 0.204917E+01 0.246888E-01 + queue fft (message passing): 0.145334E+01 0.175101E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995227194044 48.00000000000000 4.7728059563212355E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.256 0.836 > + a2=< -0.079 10.960 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.960 c= 10.046 + alpha= 89.734 beta= 90.187 gamma= 92.597 + omega= 728.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089058799E+03 -0.15489E-05 0.10715E-03 + 20 -0.2089058827E+03 -0.19601E-07 0.11340E-06 + 30 -0.2089058828E+03 -0.86132E-09 0.95689E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089058828E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2250673327E+02 ( 0.46889E+00/electron) + hartree energy : 0.4600575579E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5258897040E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008261355E+03 ( -0.95631E+01/ion) + + kinetic (planewave) : 0.1483096443E+03 ( 0.30898E+01/electron) + V_local (planewave) : -0.1456043249E+03 ( -0.30334E+01/electron) + V_nl (planewave) : -0.4201852100E+01 ( -0.87539E-01/electron) + V_Coul (planewave) : 0.9201151157E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6800824565E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8482449785E+00 + + orbital energies: + 0.6135176E+00 ( 16.695eV) + 0.5929206E+00 ( 16.134eV) + 0.5772735E+00 ( 15.709eV) + 0.5680040E+00 ( 15.456eV) + 0.5557798E+00 ( 15.124eV) + 0.5342377E+00 ( 14.537eV) + 0.5221987E+00 ( 14.210eV) + 0.5188330E+00 ( 14.118eV) + 0.4936986E+00 ( 13.434eV) + 0.4865139E+00 ( 13.239eV) + 0.4705812E+00 ( 12.805eV) + 0.4562981E+00 ( 12.417eV) + 0.4534026E+00 ( 12.338eV) + 0.4330874E+00 ( 11.785eV) + 0.4292125E+00 ( 11.680eV) + 0.4140380E+00 ( 11.267eV) + 0.4105616E+00 ( 11.172eV) + 0.3979054E+00 ( 10.828eV) + 0.3832121E+00 ( 10.428eV) + 0.3570743E+00 ( 9.717eV) + 0.3561876E+00 ( 9.692eV) + 0.3370005E+00 ( 9.170eV) + 0.3270418E+00 ( 8.899eV) + 0.3146880E+00 ( 8.563eV) + 0.2963936E+00 ( 8.065eV) + 0.2963126E+00 ( 8.063eV) + 0.2832435E+00 ( 7.708eV) + 0.2782235E+00 ( 7.571eV) + 0.2521862E+00 ( 6.862eV) + 0.2265149E+00 ( 6.164eV) + 0.2044133E+00 ( 5.562eV) + 0.2012246E+00 ( 5.476eV) + 0.1879242E+00 ( 5.114eV) + 0.1718417E+00 ( 4.676eV) + 0.1580442E+00 ( 4.301eV) + 0.1346377E+00 ( 3.664eV) + -0.7412264E-01 ( -2.017eV) + -0.7936297E-01 ( -2.160eV) + -0.1297641E+00 ( -3.531eV) + -0.1522518E+00 ( -4.143eV) + -0.1533350E+00 ( -4.172eV) + -0.1763044E+00 ( -4.798eV) + -0.1832142E+00 ( -4.986eV) + -0.2475598E+00 ( -6.736eV) + -0.2517387E+00 ( -6.850eV) + -0.2822454E+00 ( -7.680eV) + -0.3039240E+00 ( -8.270eV) + -0.4070385E+00 ( -11.076eV) + + Total PSPW energy : -0.2089058828E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306427E+01 + main loop : 0.100365E+02 + epilogue : 0.378461E-01 + total : 0.131386E+02 + cputime/step: 0.159309E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.786719E-01 0.124876E-02 + dot products : 0.206590E+01 0.327920E-01 + geodesic : 0.173977E+01 0.276154E-01 + ffm_dgemm : 0.339915E+00 0.539547E-02 + fmf_dgemm : 0.140116E+01 0.222407E-01 + m_diagonalize : 0.337784E-01 0.536166E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222325E+00 0.352897E-02 + local pseudopotentials : 0.599861E-03 0.952161E-05 + non-local pseudopotentials : 0.268133E+01 0.425608E-01 + hartree potentials : 0.101399E-01 0.160951E-03 + ion-ion interaction : 0.886073E+00 0.140646E-01 + structure factors : 0.787356E-01 0.124977E-02 + phase factors : 0.610352E-04 0.968812E-06 + masking and packing : 0.292027E+00 0.463535E-02 + queue fft : 0.291857E+01 0.463266E-01 + queue fft (serial) : 0.156193E+01 0.247926E-01 + queue fft (message passing): 0.110005E+01 0.174611E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:43 2011 <<< +warning: line search wanted E= -208.906297 found E= -208.898250 Backtracked to alpha= 0.03 + + -------- + Step 117 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06214703 5.25486716 3.32847153 + 2 Si 14.0000 4.12119930 5.45120595 7.50727970 + 3 Si 14.0000 1.09221016 9.74204335 4.37881109 + 4 Si 14.0000 4.09113617 0.96402977 6.45694014 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.80059252 7.62104532 8.96505727 + 7 Mg 12.0000 4.38275381 3.08502780 1.87069396 + 8 O 8.0000 0.99889684 8.18806204 1.86884629 + 9 O 8.0000 4.18444949 2.51801107 8.96690494 + 10 O 8.0000 3.57384980 6.66375829 4.33957231 + 11 O 8.0000 1.60949653 4.04231483 6.49617892 + 12 O 8.0000 1.60079815 4.41415905 0.46427873 + 13 O 8.0000 3.58254818 6.29191406 10.37147250 + 14 O 8.0000 1.72364216 1.35718343 2.71501859 + 15 O 8.0000 3.45970418 9.34888968 8.12073264 + 16 O 8.0000 4.52453349 10.31528153 3.95126736 + 17 O 8.0000 0.65881285 0.39079158 6.88448387 + 18 O 8.0000 -0.02122585 7.30710066 5.85679699 + 19 O 8.0000 5.20457218 3.39897245 4.97895425 + 20 H 1.0000 4.46136917 7.13399785 2.64906860 + 21 H 1.0000 0.72197716 3.57207526 8.18668263 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.564 -0.256 0.836 > + a2=< -0.079 10.960 0.039 > + a3=< -1.301 0.002 9.961 > + a= 6.622 b= 10.960 c= 10.046 + alpha= 89.734 beta= 90.187 gamma= 92.597 + omega= 728.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:43 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.256 0.836 > + a2=< -0.079 10.960 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.960 c= 10.046 + alpha= 89.734 beta= 90.187 gamma= 92.597 + omega= 728.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089058828E+03 -0.34629E-09 0.37859E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089058828E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2250673248E+02 ( 0.46889E+00/electron) + hartree energy : 0.4600575498E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5258897033E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008261355E+03 ( -0.95631E+01/ion) + + kinetic (planewave) : 0.1483096429E+03 ( 0.30898E+01/electron) + V_local (planewave) : -0.1456043230E+03 ( -0.30334E+01/electron) + V_nl (planewave) : -0.4201851794E+01 ( -0.87539E-01/electron) + V_Coul (planewave) : 0.9201150995E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6800824555E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8482449823E+00 + + orbital energies: + 0.6135175E+00 ( 16.695eV) + 0.5929206E+00 ( 16.134eV) + 0.5772735E+00 ( 15.709eV) + 0.5680040E+00 ( 15.456eV) + 0.5557798E+00 ( 15.124eV) + 0.5342377E+00 ( 14.537eV) + 0.5221987E+00 ( 14.210eV) + 0.5188330E+00 ( 14.118eV) + 0.4936986E+00 ( 13.434eV) + 0.4865139E+00 ( 13.239eV) + 0.4705812E+00 ( 12.805eV) + 0.4562981E+00 ( 12.417eV) + 0.4534026E+00 ( 12.338eV) + 0.4330874E+00 ( 11.785eV) + 0.4292125E+00 ( 11.680eV) + 0.4140380E+00 ( 11.267eV) + 0.4105616E+00 ( 11.172eV) + 0.3979054E+00 ( 10.828eV) + 0.3832121E+00 ( 10.428eV) + 0.3570743E+00 ( 9.717eV) + 0.3561876E+00 ( 9.692eV) + 0.3370005E+00 ( 9.170eV) + 0.3270418E+00 ( 8.899eV) + 0.3146880E+00 ( 8.563eV) + 0.2963936E+00 ( 8.065eV) + 0.2963126E+00 ( 8.063eV) + 0.2832434E+00 ( 7.708eV) + 0.2782235E+00 ( 7.571eV) + 0.2521862E+00 ( 6.862eV) + 0.2265149E+00 ( 6.164eV) + 0.2044133E+00 ( 5.562eV) + 0.2012246E+00 ( 5.476eV) + 0.1879242E+00 ( 5.114eV) + 0.1718417E+00 ( 4.676eV) + 0.1580441E+00 ( 4.301eV) + 0.1346376E+00 ( 3.664eV) + -0.7412265E-01 ( -2.017eV) + -0.7936298E-01 ( -2.160eV) + -0.1297641E+00 ( -3.531eV) + -0.1522518E+00 ( -4.143eV) + -0.1533350E+00 ( -4.172eV) + -0.1763044E+00 ( -4.798eV) + -0.1832143E+00 ( -4.986eV) + -0.2475598E+00 ( -6.736eV) + -0.2517387E+00 ( -6.850eV) + -0.2822455E+00 ( -7.680eV) + -0.3039240E+00 ( -8.270eV) + -0.4070385E+00 ( -11.076eV) + + Total PSPW energy : -0.2089058828E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00238 -0.00852 0.01090 ) + 2 Si ( 0.00238 0.00852 -0.01090 ) + 3 Si ( 0.00233 0.00199 -0.00492 ) + 4 Si ( -0.00233 -0.00199 0.00492 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00886 0.00333 -0.00015 ) + 7 Mg ( 0.00886 -0.00333 0.00015 ) + 8 O ( 0.01814 0.01941 -0.00007 ) + 9 O ( -0.01814 -0.01941 0.00007 ) + 10 O ( 0.01151 0.02422 -0.00733 ) + 11 O ( -0.01151 -0.02422 0.00733 ) + 12 O ( 0.00131 -0.02659 -0.00687 ) + 13 O ( -0.00131 0.02659 0.00687 ) + 14 O ( 0.00168 -0.00270 0.01717 ) + 15 O ( -0.00168 0.00270 -0.01717 ) + 16 O ( -0.04152 -0.00644 0.01842 ) + 17 O ( 0.04152 0.00644 -0.01842 ) + 18 O ( -0.00255 0.00074 -0.01438 ) + 19 O ( 0.00255 -0.00074 0.01438 ) + 20 H ( 0.00277 0.01110 -0.00535 ) + 21 H ( -0.00277 -0.01110 0.00535 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.103315E+00 + |F|/nion = 0.491974E-02 + max|Fatom|= 0.458718E-01 ( 2.359eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05357 0.03435 -0.03308 ) + ( 0.05039 0.02353 -0.02597 ) + ( -0.02701 -0.02032 0.08275 ) + =================================================== + |S| = 0.13001E+00 + pressure = 0.533E-01 au + = 0.157E+02 Mbar + = 0.157E+04 GPa + = 0.155E+08 atm + + + dE/da = 0.04775 + dE/db = 0.02321 + dE/dc = 0.08633 + dE/dalpha = 0.26973 + dE/dbeta = 0.22380 + dE/dgamma = -0.34617 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224301E+00 + main loop : 0.557489E+01 + epilogue : 0.369289E-01 + total : 0.583612E+01 + cputime/step: 0.139372E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.332689E-01 0.831723E-02 + dot products : 0.352296E+00 0.880741E-01 + geodesic : 0.463881E-01 0.115970E-01 + ffm_dgemm : 0.135729E-01 0.339323E-02 + fmf_dgemm : 0.414932E-01 0.103733E-01 + m_diagonalize : 0.241518E-02 0.603795E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141153E-01 0.352883E-02 + local pseudopotentials : 0.489593E-02 0.122398E-02 + non-local pseudopotentials : 0.571005E+00 0.142751E+00 + hartree potentials : 0.624180E-03 0.156045E-03 + ion-ion interaction : 0.124042E+01 0.310105E+00 + structure factors : 0.324986E-01 0.812465E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.459044E-01 0.114761E-01 + queue fft : 0.185421E+00 0.463552E-01 + queue fft (serial) : 0.991526E-01 0.247881E-01 + queue fft (message passing): 0.697832E-01 0.174458E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:49 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 117 -208.90588278 -4.1D-04 0.29175 0.11333 0.00044 0.00348 9633.5 + ok + + Forcing step in negative mode 1 eval=-6.6D+01 grad= 7.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.59 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99957117039094 48.00000000000001 4.2882960906354128E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.547 -0.332 0.852 > + a2=< -0.083 10.950 0.042 > + a3=< -1.292 0.009 9.955 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.029 0.574 0.003 > + b3=< -0.081 -0.003 0.621 > + lattice: a= 6.611 b= 10.950 c= 10.039 + alpha= 89.674 beta= 89.979 gamma= 93.285 + omega= 725.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62494597 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088859276E+03 -0.65113E-04 0.83731E-02 + 20 -0.2088860475E+03 -0.84774E-06 0.45633E-05 + 30 -0.2088860491E+03 -0.17851E-07 0.50935E-07 + 40 -0.2088860491E+03 -0.91183E-09 0.69155E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088860491E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2267787751E+02 ( 0.47246E+00/electron) + hartree energy : 0.4597648761E+02 ( 0.95784E+00/electron) + exc-corr energy : -0.5262760137E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010183944E+03 ( -0.95723E+01/ion) + + kinetic (planewave) : 0.1484621183E+03 ( 0.30930E+01/electron) + V_local (planewave) : -0.1454806077E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4198051657E+01 ( -0.87459E-01/electron) + V_Coul (planewave) : 0.9195297521E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6805855670E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8472480538E+00 + + orbital energies: + 0.6154789E+00 ( 16.748eV) + 0.5967307E+00 ( 16.238eV) + 0.5788820E+00 ( 15.752eV) + 0.5679827E+00 ( 15.456eV) + 0.5571197E+00 ( 15.160eV) + 0.5360955E+00 ( 14.588eV) + 0.5261864E+00 ( 14.318eV) + 0.5224465E+00 ( 14.217eV) + 0.4966160E+00 ( 13.514eV) + 0.4891455E+00 ( 13.310eV) + 0.4740274E+00 ( 12.899eV) + 0.4580361E+00 ( 12.464eV) + 0.4536701E+00 ( 12.345eV) + 0.4360634E+00 ( 11.866eV) + 0.4286464E+00 ( 11.664eV) + 0.4176137E+00 ( 11.364eV) + 0.4114227E+00 ( 11.195eV) + 0.4008513E+00 ( 10.908eV) + 0.3848235E+00 ( 10.472eV) + 0.3603928E+00 ( 9.807eV) + 0.3587620E+00 ( 9.762eV) + 0.3381818E+00 ( 9.202eV) + 0.3287384E+00 ( 8.945eV) + 0.3176432E+00 ( 8.644eV) + 0.2981459E+00 ( 8.113eV) + 0.2978964E+00 ( 8.106eV) + 0.2838285E+00 ( 7.723eV) + 0.2787689E+00 ( 7.586eV) + 0.2530082E+00 ( 6.885eV) + 0.2279884E+00 ( 6.204eV) + 0.2063048E+00 ( 5.614eV) + 0.2027044E+00 ( 5.516eV) + 0.1891156E+00 ( 5.146eV) + 0.1736649E+00 ( 4.726eV) + 0.1595616E+00 ( 4.342eV) + 0.1370986E+00 ( 3.731eV) + -0.7267663E-01 ( -1.978eV) + -0.7673309E-01 ( -2.088eV) + -0.1289276E+00 ( -3.508eV) + -0.1510693E+00 ( -4.111eV) + -0.1510906E+00 ( -4.111eV) + -0.1759663E+00 ( -4.788eV) + -0.1803742E+00 ( -4.908eV) + -0.2466752E+00 ( -6.712eV) + -0.2515361E+00 ( -6.845eV) + -0.2806474E+00 ( -7.637eV) + -0.3026554E+00 ( -8.236eV) + -0.4063525E+00 ( -11.058eV) + + Total PSPW energy : -0.2088860491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306725E+01 + main loop : 0.128652E+02 + epilogue : 0.370350E-01 + total : 0.159695E+02 + cputime/step: 0.153157E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102112E+00 0.121562E-02 + dot products : 0.249762E+01 0.297336E-01 + geodesic : 0.235761E+01 0.280668E-01 + ffm_dgemm : 0.443523E+00 0.528003E-02 + fmf_dgemm : 0.183646E+01 0.218626E-01 + m_diagonalize : 0.435462E-01 0.518407E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296055E+00 0.352446E-02 + local pseudopotentials : 0.566959E-03 0.674952E-05 + non-local pseudopotentials : 0.331253E+01 0.394349E-01 + hartree potentials : 0.130255E-01 0.155066E-03 + ion-ion interaction : 0.117977E+01 0.140449E-01 + structure factors : 0.993798E-01 0.118309E-02 + phase factors : 0.600815E-04 0.715256E-06 + masking and packing : 0.365144E+00 0.434696E-02 + queue fft : 0.379716E+01 0.452043E-01 + queue fft (serial) : 0.207574E+01 0.247111E-01 + queue fft (message passing): 0.140226E+01 0.166936E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:05 2011 <<< + Line search: + step= 0.59 grad=-1.7D-02 hess= 8.7D-02 energy= -208.886049 mode=bracket + new step= 0.10 predicted energy= -208.906728 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991484805600 48.00000000000000 8.5151943999051127E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.561 -0.269 0.839 > + a2=< -0.080 10.958 0.039 > + a3=< -1.300 0.003 9.960 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.620 b= 10.958 c= 10.045 + alpha= 89.724 beta= 90.152 gamma= 92.713 + omega= 727.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516240 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088986347E+03 -0.45342E-04 0.58525E-02 + 20 -0.2088987187E+03 -0.61315E-06 0.31263E-05 + 30 -0.2088987199E+03 -0.13102E-07 0.37573E-07 + 40 -0.2088987199E+03 -0.79213E-09 0.53392E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088987199E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2253678721E+02 ( 0.46952E+00/electron) + hartree energy : 0.4599719575E+02 ( 0.95827E+00/electron) + exc-corr energy : -0.5259461825E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2008592701E+03 ( -0.95647E+01/ion) + + kinetic (planewave) : 0.1483265864E+03 ( 0.30901E+01/electron) + V_local (planewave) : -0.1455705601E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4198053543E+01 ( -0.87459E-01/electron) + V_Coul (planewave) : 0.9199439149E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6801557696E+02 ( -0.14170E+01/electron) + Virial Coefficient : -0.8480596920E+00 + + orbital energies: + 0.6138374E+00 ( 16.703eV) + 0.5938757E+00 ( 16.160eV) + 0.5774808E+00 ( 15.714eV) + 0.5677730E+00 ( 15.450eV) + 0.5558011E+00 ( 15.124eV) + 0.5348191E+00 ( 14.553eV) + 0.5229546E+00 ( 14.230eV) + 0.5195798E+00 ( 14.139eV) + 0.4943188E+00 ( 13.451eV) + 0.4868888E+00 ( 13.249eV) + 0.4711713E+00 ( 12.821eV) + 0.4565339E+00 ( 12.423eV) + 0.4533898E+00 ( 12.337eV) + 0.4335085E+00 ( 11.796eV) + 0.4290265E+00 ( 11.674eV) + 0.4148291E+00 ( 11.288eV) + 0.4107806E+00 ( 11.178eV) + 0.3983699E+00 ( 10.840eV) + 0.3834796E+00 ( 10.435eV) + 0.3576817E+00 ( 9.733eV) + 0.3565401E+00 ( 9.702eV) + 0.3372020E+00 ( 9.176eV) + 0.3272949E+00 ( 8.906eV) + 0.3152250E+00 ( 8.578eV) + 0.2967704E+00 ( 8.076eV) + 0.2966082E+00 ( 8.071eV) + 0.2834539E+00 ( 7.713eV) + 0.2783576E+00 ( 7.575eV) + 0.2522673E+00 ( 6.865eV) + 0.2267675E+00 ( 6.171eV) + 0.2047492E+00 ( 5.572eV) + 0.2015075E+00 ( 5.483eV) + 0.1882215E+00 ( 5.122eV) + 0.1721543E+00 ( 4.685eV) + 0.1583606E+00 ( 4.309eV) + 0.1351650E+00 ( 3.678eV) + -0.7393616E-01 ( -2.012eV) + -0.7898585E-01 ( -2.149eV) + -0.1296447E+00 ( -3.528eV) + -0.1520803E+00 ( -4.138eV) + -0.1529950E+00 ( -4.163eV) + -0.1762223E+00 ( -4.795eV) + -0.1827326E+00 ( -4.972eV) + -0.2474241E+00 ( -6.733eV) + -0.2517370E+00 ( -6.850eV) + -0.2820051E+00 ( -7.674eV) + -0.3036972E+00 ( -8.264eV) + -0.4068912E+00 ( -11.072eV) + + Total PSPW energy : -0.2088987199E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305778E+01 + main loop : 0.135028E+02 + epilogue : 0.366380E-01 + total : 0.165972E+02 + cputime/step: 0.160747E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104522E+00 0.124430E-02 + dot products : 0.277838E+01 0.330759E-01 + geodesic : 0.243551E+01 0.289941E-01 + ffm_dgemm : 0.456871E+00 0.543894E-02 + fmf_dgemm : 0.191740E+01 0.228262E-01 + m_diagonalize : 0.442553E-01 0.526848E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296898E+00 0.353450E-02 + local pseudopotentials : 0.599146E-03 0.713269E-05 + non-local pseudopotentials : 0.362153E+01 0.431135E-01 + hartree potentials : 0.137908E-01 0.164177E-03 + ion-ion interaction : 0.117978E+01 0.140450E-01 + structure factors : 0.104679E+00 0.124618E-02 + phase factors : 0.698566E-04 0.831627E-06 + masking and packing : 0.379868E+00 0.452223E-02 + queue fft : 0.388471E+01 0.462465E-01 + queue fft (serial) : 0.207197E+01 0.246663E-01 + queue fft (message passing): 0.147723E+01 0.175860E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.563 -0.259 0.837 > + a2=< -0.079 10.959 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.621 b= 10.960 c= 10.045 + alpha= 89.732 beta= 90.179 gamma= 92.626 + omega= 728.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520409 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088990114E+03 -0.10374E-05 0.13596E-03 + 20 -0.2088990133E+03 -0.14312E-07 0.63352E-07 + 30 -0.2088990133E+03 -0.95426E-09 0.66475E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088990133E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2251593109E+02 ( 0.46908E+00/electron) + hartree energy : 0.4599986020E+02 ( 0.95833E+00/electron) + exc-corr energy : -0.5258937221E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008344494E+03 ( -0.95635E+01/ion) + + kinetic (planewave) : 0.1483034799E+03 ( 0.30897E+01/electron) + V_local (planewave) : -0.1455818617E+03 ( -0.30330E+01/electron) + V_nl (planewave) : -0.4196670106E+01 ( -0.87431E-01/electron) + V_Coul (planewave) : 0.9199972040E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6800873740E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8481766502E+00 + + orbital energies: + 0.6136222E+00 ( 16.698eV) + 0.5935664E+00 ( 16.152eV) + 0.5772279E+00 ( 15.707eV) + 0.5677697E+00 ( 15.450eV) + 0.5556099E+00 ( 15.119eV) + 0.5347449E+00 ( 14.551eV) + 0.5224536E+00 ( 14.217eV) + 0.5191971E+00 ( 14.128eV) + 0.4939000E+00 ( 13.440eV) + 0.4865374E+00 ( 13.239eV) + 0.4707656E+00 ( 12.810eV) + 0.4562928E+00 ( 12.416eV) + 0.4533429E+00 ( 12.336eV) + 0.4331498E+00 ( 11.787eV) + 0.4290938E+00 ( 11.676eV) + 0.4143516E+00 ( 11.275eV) + 0.4106841E+00 ( 11.175eV) + 0.3979838E+00 ( 10.830eV) + 0.3832513E+00 ( 10.429eV) + 0.3572848E+00 ( 9.722eV) + 0.3562174E+00 ( 9.693eV) + 0.3370976E+00 ( 9.173eV) + 0.3271108E+00 ( 8.901eV) + 0.3148920E+00 ( 8.569eV) + 0.2966147E+00 ( 8.071eV) + 0.2964091E+00 ( 8.066eV) + 0.2834066E+00 ( 7.712eV) + 0.2782577E+00 ( 7.572eV) + 0.2521552E+00 ( 6.862eV) + 0.2265728E+00 ( 6.165eV) + 0.2044989E+00 ( 5.565eV) + 0.2013341E+00 ( 5.479eV) + 0.1880386E+00 ( 5.117eV) + 0.1719629E+00 ( 4.679eV) + 0.1581789E+00 ( 4.304eV) + 0.1349029E+00 ( 3.671eV) + -0.7413312E-01 ( -2.017eV) + -0.7934087E-01 ( -2.159eV) + -0.1297615E+00 ( -3.531eV) + -0.1522409E+00 ( -4.143eV) + -0.1532989E+00 ( -4.172eV) + -0.1762687E+00 ( -4.797eV) + -0.1830950E+00 ( -4.982eV) + -0.2475543E+00 ( -6.736eV) + -0.2517621E+00 ( -6.851eV) + -0.2822227E+00 ( -7.680eV) + -0.3038622E+00 ( -8.269eV) + -0.4069736E+00 ( -11.074eV) + + Total PSPW energy : -0.2088990133E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304605E+01 + main loop : 0.994992E+01 + epilogue : 0.374069E-01 + total : 0.130334E+02 + cputime/step: 0.160483E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.767882E-01 0.123852E-02 + dot products : 0.205667E+01 0.331721E-01 + geodesic : 0.179819E+01 0.290031E-01 + ffm_dgemm : 0.327306E+00 0.527913E-02 + fmf_dgemm : 0.135602E+01 0.218712E-01 + m_diagonalize : 0.327075E-01 0.527540E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218607E+00 0.352592E-02 + local pseudopotentials : 0.625134E-03 0.100828E-04 + non-local pseudopotentials : 0.260099E+01 0.419515E-01 + hartree potentials : 0.977659E-02 0.157687E-03 + ion-ion interaction : 0.884759E+00 0.142703E-01 + structure factors : 0.775623E-01 0.125101E-02 + phase factors : 0.739098E-04 0.119209E-05 + masking and packing : 0.284039E+00 0.458127E-02 + queue fft : 0.287239E+01 0.463289E-01 + queue fft (serial) : 0.153642E+01 0.247809E-01 + queue fft (message passing): 0.108586E+01 0.175139E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995256220693 48.00000000000001 4.7437793071480883E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.565 -0.252 0.835 > + a2=< -0.079 10.960 0.039 > + a3=< -1.302 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.961 c= 10.046 + alpha= 89.737 beta= 90.196 gamma= 92.568 + omega= 728.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62523318 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089054547E+03 -0.97722E-06 0.72197E-04 + 20 -0.2089054566E+03 -0.12431E-07 0.66873E-07 + 30 -0.2089054566E+03 -0.77482E-09 0.54250E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089054566E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2249979569E+02 ( 0.46875E+00/electron) + hartree energy : 0.4600615735E+02 ( 0.95846E+00/electron) + exc-corr energy : -0.5258710634E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008178015E+03 ( -0.95628E+01/ion) + + kinetic (planewave) : 0.1483001165E+03 ( 0.30896E+01/electron) + V_local (planewave) : -0.1456067394E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4200083242E+01 ( -0.87502E-01/electron) + V_Coul (planewave) : 0.9201231470E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6800581289E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8482820094E+00 + + orbital energies: + 0.6134387E+00 ( 16.693eV) + 0.5928126E+00 ( 16.131eV) + 0.5771840E+00 ( 15.706eV) + 0.5679982E+00 ( 15.456eV) + 0.5557265E+00 ( 15.122eV) + 0.5342080E+00 ( 14.537eV) + 0.5220563E+00 ( 14.206eV) + 0.5187057E+00 ( 14.115eV) + 0.4935748E+00 ( 13.431eV) + 0.4863924E+00 ( 13.236eV) + 0.4704592E+00 ( 12.802eV) + 0.4562276E+00 ( 12.415eV) + 0.4533817E+00 ( 12.337eV) + 0.4329626E+00 ( 11.782eV) + 0.4292279E+00 ( 11.680eV) + 0.4138995E+00 ( 11.263eV) + 0.4105454E+00 ( 11.172eV) + 0.3977693E+00 ( 10.824eV) + 0.3831412E+00 ( 10.426eV) + 0.3569439E+00 ( 9.713eV) + 0.3560816E+00 ( 9.690eV) + 0.3369642E+00 ( 9.169eV) + 0.3269768E+00 ( 8.898eV) + 0.3145721E+00 ( 8.560eV) + 0.2963374E+00 ( 8.064eV) + 0.2962418E+00 ( 8.061eV) + 0.2832258E+00 ( 7.707eV) + 0.2782083E+00 ( 7.570eV) + 0.2521442E+00 ( 6.861eV) + 0.2264498E+00 ( 6.162eV) + 0.2043263E+00 ( 5.560eV) + 0.2011736E+00 ( 5.474eV) + 0.1878852E+00 ( 5.113eV) + 0.1717781E+00 ( 4.674eV) + 0.1579804E+00 ( 4.299eV) + 0.1345480E+00 ( 3.661eV) + -0.7419522E-01 ( -2.019eV) + -0.7948811E-01 ( -2.163eV) + -0.1298088E+00 ( -3.532eV) + -0.1523118E+00 ( -4.145eV) + -0.1534434E+00 ( -4.175eV) + -0.1763252E+00 ( -4.798eV) + -0.1833411E+00 ( -4.989eV) + -0.2476102E+00 ( -6.738eV) + -0.2517524E+00 ( -6.851eV) + -0.2823210E+00 ( -7.682eV) + -0.3039841E+00 ( -8.272eV) + -0.4070699E+00 ( -11.077eV) + + Total PSPW energy : -0.2089054566E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306180E+01 + main loop : 0.938696E+01 + epilogue : 0.374181E-01 + total : 0.124862E+02 + cputime/step: 0.156449E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.736966E-01 0.122828E-02 + dot products : 0.186837E+01 0.311396E-01 + geodesic : 0.164602E+01 0.274337E-01 + ffm_dgemm : 0.326826E+00 0.544711E-02 + fmf_dgemm : 0.132853E+01 0.221422E-01 + m_diagonalize : 0.321333E-01 0.535556E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211606E+00 0.352677E-02 + local pseudopotentials : 0.579119E-03 0.965198E-05 + non-local pseudopotentials : 0.242832E+01 0.404720E-01 + hartree potentials : 0.931048E-02 0.155175E-03 + ion-ion interaction : 0.885413E+00 0.147569E-01 + structure factors : 0.748081E-01 0.124680E-02 + phase factors : 0.782013E-04 0.130335E-05 + masking and packing : 0.271822E+00 0.453037E-02 + queue fft : 0.272790E+01 0.454650E-01 + queue fft (serial) : 0.148218E+01 0.247031E-01 + queue fft (message passing): 0.101277E+01 0.168795E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995127880890 48.00000000000000 4.8721191099332373E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.563 -0.259 0.837 > + a2=< -0.079 10.959 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.621 b= 10.960 c= 10.045 + alpha= 89.732 beta= 90.179 gamma= 92.626 + omega= 728.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520409 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:49:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088990178E+03 -0.94634E-06 0.67583E-04 + 20 -0.2088990195E+03 -0.11109E-07 0.63169E-07 + 30 -0.2088990196E+03 -0.65920E-09 0.47569E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088990196E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2251617873E+02 ( 0.46909E+00/electron) + hartree energy : 0.4599961410E+02 ( 0.95833E+00/electron) + exc-corr energy : -0.5258932648E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008349364E+03 ( -0.95636E+01/ion) + + kinetic (planewave) : 0.1483032833E+03 ( 0.30897E+01/electron) + V_local (planewave) : -0.1455810164E+03 ( -0.30329E+01/electron) + V_nl (planewave) : -0.4196637659E+01 ( -0.87430E-01/electron) + V_Coul (planewave) : 0.9199922820E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6800867875E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8481747792E+00 + + orbital energies: + 0.6136309E+00 ( 16.698eV) + 0.5935741E+00 ( 16.152eV) + 0.5772187E+00 ( 15.707eV) + 0.5677772E+00 ( 15.450eV) + 0.5556151E+00 ( 15.119eV) + 0.5347416E+00 ( 14.551eV) + 0.5224484E+00 ( 14.217eV) + 0.5192025E+00 ( 14.128eV) + 0.4939060E+00 ( 13.440eV) + 0.4865473E+00 ( 13.240eV) + 0.4707812E+00 ( 12.811eV) + 0.4562964E+00 ( 12.417eV) + 0.4533347E+00 ( 12.336eV) + 0.4331556E+00 ( 11.787eV) + 0.4291019E+00 ( 11.677eV) + 0.4143470E+00 ( 11.275eV) + 0.4106925E+00 ( 11.176eV) + 0.3979822E+00 ( 10.830eV) + 0.3832553E+00 ( 10.429eV) + 0.3572877E+00 ( 9.722eV) + 0.3562131E+00 ( 9.693eV) + 0.3371051E+00 ( 9.173eV) + 0.3271233E+00 ( 8.902eV) + 0.3148861E+00 ( 8.569eV) + 0.2966083E+00 ( 8.071eV) + 0.2964025E+00 ( 8.066eV) + 0.2834175E+00 ( 7.712eV) + 0.2782641E+00 ( 7.572eV) + 0.2521502E+00 ( 6.861eV) + 0.2265752E+00 ( 6.165eV) + 0.2044903E+00 ( 5.565eV) + 0.2013259E+00 ( 5.478eV) + 0.1880320E+00 ( 5.117eV) + 0.1719869E+00 ( 4.680eV) + 0.1581752E+00 ( 4.304eV) + 0.1348975E+00 ( 3.671eV) + -0.7413644E-01 ( -2.017eV) + -0.7934406E-01 ( -2.159eV) + -0.1297389E+00 ( -3.530eV) + -0.1522350E+00 ( -4.143eV) + -0.1532955E+00 ( -4.171eV) + -0.1762510E+00 ( -4.796eV) + -0.1830887E+00 ( -4.982eV) + -0.2475583E+00 ( -6.736eV) + -0.2517628E+00 ( -6.851eV) + -0.2822259E+00 ( -7.680eV) + -0.3038562E+00 ( -8.268eV) + -0.4069676E+00 ( -11.074eV) + + Total PSPW energy : -0.2088990196E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305981E+01 + main loop : 0.925279E+01 + epilogue : 0.368109E-01 + total : 0.123494E+02 + cputime/step: 0.149238E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.764227E-01 0.123262E-02 + dot products : 0.178300E+01 0.287580E-01 + geodesic : 0.162913E+01 0.262763E-01 + ffm_dgemm : 0.322719E+00 0.520515E-02 + fmf_dgemm : 0.130992E+01 0.211277E-01 + m_diagonalize : 0.323925E-01 0.522460E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218621E+00 0.352615E-02 + local pseudopotentials : 0.627995E-03 0.101289E-04 + non-local pseudopotentials : 0.232746E+01 0.375397E-01 + hartree potentials : 0.958037E-02 0.154522E-03 + ion-ion interaction : 0.884792E+00 0.142708E-01 + structure factors : 0.731163E-01 0.117930E-02 + phase factors : 0.751019E-04 0.121132E-05 + masking and packing : 0.278436E+00 0.449090E-02 + queue fft : 0.276701E+01 0.446293E-01 + queue fft (serial) : 0.152779E+01 0.246417E-01 + queue fft (message passing): 0.100975E+01 0.162862E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:59 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.563 -0.259 0.837 > + a2=< -0.079 10.959 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.621 b= 10.960 c= 10.045 + alpha= 89.732 beta= 90.179 gamma= 92.626 + omega= 728.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520409 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088990315E+03 -0.12818E-07 0.27205E-05 + 20 -0.2088990315E+03 -0.91090E-09 0.68322E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088990315E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2251669335E+02 ( 0.46910E+00/electron) + hartree energy : 0.4599914465E+02 ( 0.95832E+00/electron) + exc-corr energy : -0.5258923557E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008359073E+03 ( -0.95636E+01/ion) + + kinetic (planewave) : 0.1483029119E+03 ( 0.30896E+01/electron) + V_local (planewave) : -0.1455793603E+03 ( -0.30329E+01/electron) + V_nl (planewave) : -0.4196584900E+01 ( -0.87429E-01/electron) + V_Coul (planewave) : 0.9199828930E+02 ( 0.19166E+01/electron) + V_xc. (planewave) : -0.6800856270E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8481709290E+00 + + orbital energies: + 0.6136485E+00 ( 16.698eV) + 0.5935895E+00 ( 16.153eV) + 0.5771995E+00 ( 15.707eV) + 0.5677920E+00 ( 15.451eV) + 0.5556259E+00 ( 15.119eV) + 0.5347352E+00 ( 14.551eV) + 0.5224383E+00 ( 14.216eV) + 0.5192131E+00 ( 14.129eV) + 0.4939183E+00 ( 13.440eV) + 0.4865662E+00 ( 13.240eV) + 0.4708129E+00 ( 12.812eV) + 0.4563037E+00 ( 12.417eV) + 0.4533189E+00 ( 12.336eV) + 0.4331670E+00 ( 11.787eV) + 0.4291183E+00 ( 11.677eV) + 0.4143384E+00 ( 11.275eV) + 0.4107096E+00 ( 11.176eV) + 0.3979795E+00 ( 10.830eV) + 0.3832639E+00 ( 10.429eV) + 0.3572936E+00 ( 9.723eV) + 0.3562049E+00 ( 9.693eV) + 0.3371199E+00 ( 9.174eV) + 0.3271483E+00 ( 8.902eV) + 0.3148750E+00 ( 8.568eV) + 0.2965962E+00 ( 8.071eV) + 0.2963896E+00 ( 8.065eV) + 0.2834391E+00 ( 7.713eV) + 0.2782775E+00 ( 7.572eV) + 0.2521407E+00 ( 6.861eV) + 0.2265800E+00 ( 6.166eV) + 0.2044740E+00 ( 5.564eV) + 0.2013100E+00 ( 5.478eV) + 0.1880195E+00 ( 5.116eV) + 0.1720349E+00 ( 4.681eV) + 0.1581678E+00 ( 4.304eV) + 0.1348870E+00 ( 3.670eV) + -0.7414323E-01 ( -2.018eV) + -0.7935113E-01 ( -2.159eV) + -0.1296936E+00 ( -3.529eV) + -0.1522223E+00 ( -4.142eV) + -0.1532875E+00 ( -4.171eV) + -0.1762156E+00 ( -4.795eV) + -0.1830761E+00 ( -4.982eV) + -0.2475656E+00 ( -6.737eV) + -0.2517644E+00 ( -6.851eV) + -0.2822321E+00 ( -7.680eV) + -0.3038433E+00 ( -8.268eV) + -0.4069556E+00 ( -11.074eV) + + Total PSPW energy : -0.2088990315E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222735E+00 + main loop : 0.590989E+01 + epilogue : 0.379078E-01 + total : 0.617053E+01 + cputime/step: 0.159727E+00 ( 37 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.461867E-01 0.124829E-02 + dot products : 0.118037E+01 0.319020E-01 + geodesic : 0.103718E+01 0.280320E-01 + ffm_dgemm : 0.197145E+00 0.532825E-02 + fmf_dgemm : 0.796295E+00 0.215215E-01 + m_diagonalize : 0.191734E-01 0.518200E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130471E+00 0.352623E-02 + local pseudopotentials : 0.577211E-03 0.156003E-04 + non-local pseudopotentials : 0.149953E+01 0.405278E-01 + hartree potentials : 0.576735E-02 0.155874E-03 + ion-ion interaction : 0.589785E+00 0.159401E-01 + structure factors : 0.482967E-01 0.130532E-02 + phase factors : 0.619888E-04 0.167537E-05 + masking and packing : 0.173541E+00 0.469030E-02 + queue fft : 0.169347E+01 0.457695E-01 + queue fft (serial) : 0.913098E+00 0.246783E-01 + queue fft (message passing): 0.632775E+00 0.171020E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:06 2011 <<< +warning: line search wanted E= -208.906728 found E= -208.898720 Giving up search, set alpha= 0.01 + + -------- + Step 118 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06215081 5.25427791 3.32872192 + 2 Si 14.0000 4.12095717 5.45012357 7.50732549 + 3 Si 14.0000 1.09229140 9.74147781 4.37886358 + 4 Si 14.0000 4.09081658 0.96292367 6.45718383 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.80054068 7.62052685 8.96508286 + 7 Mg 12.0000 4.38256730 3.08387463 1.87096456 + 8 O 8.0000 0.99898759 8.18772842 1.86894728 + 9 O 8.0000 4.18412039 2.51667305 8.96710013 + 10 O 8.0000 3.57367936 6.66289848 4.33979249 + 11 O 8.0000 1.60942862 4.04150299 6.49625493 + 12 O 8.0000 1.60090984 4.41350515 0.46462605 + 13 O 8.0000 3.58219814 6.29089633 10.37142137 + 14 O 8.0000 1.72346416 1.35686594 2.71533017 + 15 O 8.0000 3.45964382 9.34753553 8.12071724 + 16 O 8.0000 4.52394988 10.31395726 3.95156880 + 17 O 8.0000 0.65915810 0.39044422 6.88447862 + 18 O 8.0000 -0.02107256 7.30689544 5.85670475 + 19 O 8.0000 5.20418054 3.39750603 4.97934267 + 20 H 1.0000 4.46062752 7.13266074 2.64883539 + 21 H 1.0000 0.72248046 3.57174073 8.18721202 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.564 -0.257 0.836 > + a2=< -0.079 10.960 0.039 > + a3=< -1.301 0.002 9.961 > + a= 6.622 b= 10.960 c= 10.046 + alpha= 89.733 beta= 90.183 gamma= 92.611 + omega= 728.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.564 -0.257 0.836 > + a2=< -0.079 10.960 0.039 > + a3=< -1.301 0.002 9.961 > + reciprocal: b1=< 0.942 0.006 0.123 > + b2=< 0.022 0.573 0.003 > + b3=< -0.079 -0.003 0.620 > + lattice: a= 6.622 b= 10.960 c= 10.046 + alpha= 89.733 beta= 90.183 gamma= 92.611 + omega= 728.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521127 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088987993E+03 -0.32194E-07 0.60089E-05 + 20 -0.2088987993E+03 -0.39827E-09 0.20866E-08 + 30 -0.2088987993E+03 -0.24714E-09 0.16124E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088987993E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2251246392E+02 ( 0.46901E+00/electron) + hartree energy : 0.4600004908E+02 ( 0.95833E+00/electron) + exc-corr energy : -0.5258844028E+02 ( -0.10956E+01/electron) + ion-ion energy : -0.2008302950E+03 ( -0.95633E+01/ion) + + kinetic (planewave) : 0.1482987080E+03 ( 0.30896E+01/electron) + V_local (planewave) : -0.1455830389E+03 ( -0.30330E+01/electron) + V_nl (planewave) : -0.4195782254E+01 ( -0.87412E-01/electron) + V_Coul (planewave) : 0.9200009816E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6800752109E+02 ( -0.14168E+01/electron) + Virial Coefficient : -0.8481951447E+00 + + orbital energies: + 0.6135829E+00 ( 16.697eV) + 0.5935118E+00 ( 16.150eV) + 0.5771835E+00 ( 15.706eV) + 0.5677664E+00 ( 15.450eV) + 0.5555838E+00 ( 15.118eV) + 0.5347313E+00 ( 14.551eV) + 0.5223821E+00 ( 14.215eV) + 0.5191331E+00 ( 14.126eV) + 0.4938380E+00 ( 13.438eV) + 0.4864768E+00 ( 13.238eV) + 0.4707045E+00 ( 12.809eV) + 0.4562573E+00 ( 12.415eV) + 0.4533318E+00 ( 12.336eV) + 0.4330874E+00 ( 11.785eV) + 0.4291020E+00 ( 11.677eV) + 0.4142823E+00 ( 11.273eV) + 0.4106761E+00 ( 11.175eV) + 0.3979156E+00 ( 10.828eV) + 0.3832159E+00 ( 10.428eV) + 0.3572194E+00 ( 9.721eV) + 0.3561641E+00 ( 9.692eV) + 0.3370797E+00 ( 9.172eV) + 0.3270786E+00 ( 8.900eV) + 0.3148341E+00 ( 8.567eV) + 0.2965869E+00 ( 8.071eV) + 0.2963737E+00 ( 8.065eV) + 0.2833980E+00 ( 7.712eV) + 0.2782498E+00 ( 7.572eV) + 0.2521340E+00 ( 6.861eV) + 0.2265401E+00 ( 6.165eV) + 0.2044551E+00 ( 5.564eV) + 0.2013085E+00 ( 5.478eV) + 0.1880192E+00 ( 5.116eV) + 0.1719312E+00 ( 4.679eV) + 0.1581472E+00 ( 4.303eV) + 0.1348582E+00 ( 3.670eV) + -0.7416950E-01 ( -2.018eV) + -0.7940323E-01 ( -2.161eV) + -0.1297840E+00 ( -3.532eV) + -0.1522710E+00 ( -4.144eV) + -0.1533533E+00 ( -4.173eV) + -0.1762790E+00 ( -4.797eV) + -0.1831581E+00 ( -4.984eV) + -0.2475796E+00 ( -6.737eV) + -0.2517689E+00 ( -6.851eV) + -0.2822604E+00 ( -7.681eV) + -0.3038922E+00 ( -8.269eV) + -0.4069891E+00 ( -11.075eV) + + Total PSPW energy : -0.2088987993E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( -0.00149 -0.00765 0.01071 ) + 2 Si ( 0.00149 0.00765 -0.01071 ) + 3 Si ( 0.00363 0.00379 -0.00501 ) + 4 Si ( -0.00363 -0.00379 0.00501 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.00898 0.00314 -0.00017 ) + 7 Mg ( 0.00898 -0.00314 0.00017 ) + 8 O ( 0.01505 0.01130 0.00075 ) + 9 O ( -0.01505 -0.01130 -0.00075 ) + 10 O ( 0.00449 0.01315 -0.00630 ) + 11 O ( -0.00449 -0.01315 0.00630 ) + 12 O ( 0.00674 -0.02309 -0.00740 ) + 13 O ( -0.00674 0.02309 0.00740 ) + 14 O ( -0.00168 -0.00019 0.01723 ) + 15 O ( 0.00168 0.00019 -0.01723 ) + 16 O ( -0.04613 -0.01417 0.01918 ) + 17 O ( 0.04613 0.01417 -0.01918 ) + 18 O ( 0.00744 0.00399 -0.01539 ) + 19 O ( -0.00744 -0.00399 0.01539 ) + 20 H ( 0.00189 0.01066 -0.00518 ) + 21 H ( -0.00189 -0.01066 0.00518 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.998835E-01 + |F|/nion = 0.475636E-02 + max|Fatom|= 0.519317E-01 ( 2.670eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05298 0.03567 -0.03312 ) + ( 0.05252 0.02286 -0.02637 ) + ( -0.02729 -0.02053 0.08205 ) + =================================================== + |S| = 0.13058E+00 + pressure = 0.526E-01 au + = 0.155E+02 Mbar + = 0.155E+04 GPa + = 0.153E+08 atm + + + dE/da = 0.04703 + dE/db = 0.02252 + dE/dc = 0.08564 + dE/dalpha = 0.27379 + dE/dbeta = 0.22517 + dE/dgamma = -0.36015 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306526E+01 + main loop : 0.123819E+02 + epilogue : 0.380130E-01 + total : 0.154852E+02 + cputime/step: 0.242783E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.898211E-01 0.176120E-02 + dot products : 0.166117E+01 0.325720E-01 + geodesic : 0.134933E+01 0.264574E-01 + ffm_dgemm : 0.251472E+00 0.493083E-02 + fmf_dgemm : 0.102361E+01 0.200709E-01 + m_diagonalize : 0.248997E-01 0.488230E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.181260E+00 0.355412E-02 + local pseudopotentials : 0.457048E-02 0.896173E-04 + non-local pseudopotentials : 0.222042E+01 0.435376E-01 + hartree potentials : 0.756192E-02 0.148273E-03 + ion-ion interaction : 0.184349E+01 0.361468E-01 + structure factors : 0.820448E-01 0.160872E-02 + phase factors : 0.700951E-04 0.137441E-05 + masking and packing : 0.246083E+00 0.482516E-02 + queue fft : 0.227517E+01 0.446112E-01 + queue fft (serial) : 0.127080E+01 0.249177E-01 + queue fft (message passing): 0.817700E+00 0.160333E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 118 -208.89879933 7.1D-03 0.28312 0.10579 0.00020 0.00162 9725.6 + ok ok + + Forcing step in negative mode 1 eval=-2.3D+04 grad=-4.3D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-9.7D+01 grad= 6.6D-02 step=-9.0D-03 + Taking step in negative mode 3 eval=-1.1D+00 grad= 5.9D-02 step=-5.3D-02 + Restricting overall step due to large component. alpha= 0.92 + Restricting overall step due to uphill motion. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978476108600 48.00000000000000 2.1523891400221373E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.547 -0.281 0.851 > + a2=< -0.083 10.951 0.042 > + a3=< -1.293 0.008 9.956 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.621 > + lattice: a= 6.608 b= 10.951 c= 10.040 + alpha= 89.682 beta= 89.998 gamma= 92.841 + omega= 725.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62446885 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088926290E+03 -0.11812E-03 0.27100E-01 + 20 -0.2088928388E+03 -0.19017E-05 0.66395E-05 + 30 -0.2088928427E+03 -0.39139E-07 0.10411E-06 + 40 -0.2088928428E+03 -0.69714E-09 0.21756E-08 + 50 -0.2088928428E+03 -0.47476E-09 0.24100E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088928428E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2268870397E+02 ( 0.47268E+00/electron) + hartree energy : 0.4586825353E+02 ( 0.95559E+00/electron) + exc-corr energy : -0.5262136929E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2011421041E+03 ( -0.95782E+01/ion) + + kinetic (planewave) : 0.1484554981E+03 ( 0.30928E+01/electron) + V_local (planewave) : -0.1452384512E+03 ( -0.30258E+01/electron) + V_nl (planewave) : -0.4214669921E+01 ( -0.87806E-01/electron) + V_Coul (planewave) : 0.9173650706E+02 ( 0.19112E+01/electron) + V_xc. (planewave) : -0.6805018011E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8471683147E+00 + + orbital energies: + 0.6151692E+00 ( 16.740eV) + 0.5960904E+00 ( 16.221eV) + 0.5804962E+00 ( 15.796eV) + 0.5663456E+00 ( 15.411eV) + 0.5568128E+00 ( 15.152eV) + 0.5369184E+00 ( 14.610eV) + 0.5281584E+00 ( 14.372eV) + 0.5229233E+00 ( 14.230eV) + 0.4969895E+00 ( 13.524eV) + 0.4892959E+00 ( 13.315eV) + 0.4735397E+00 ( 12.886eV) + 0.4571465E+00 ( 12.440eV) + 0.4541202E+00 ( 12.357eV) + 0.4350382E+00 ( 11.838eV) + 0.4292705E+00 ( 11.681eV) + 0.4167626E+00 ( 11.341eV) + 0.4108033E+00 ( 11.179eV) + 0.4017737E+00 ( 10.933eV) + 0.3848355E+00 ( 10.472eV) + 0.3618308E+00 ( 9.846eV) + 0.3571998E+00 ( 9.720eV) + 0.3382814E+00 ( 9.205eV) + 0.3288517E+00 ( 8.949eV) + 0.3180827E+00 ( 8.656eV) + 0.2990741E+00 ( 8.138eV) + 0.2989128E+00 ( 8.134eV) + 0.2821610E+00 ( 7.678eV) + 0.2782792E+00 ( 7.572eV) + 0.2539062E+00 ( 6.909eV) + 0.2279749E+00 ( 6.204eV) + 0.2076811E+00 ( 5.651eV) + 0.2030426E+00 ( 5.525eV) + 0.1882667E+00 ( 5.123eV) + 0.1740276E+00 ( 4.736eV) + 0.1585440E+00 ( 4.314eV) + 0.1373749E+00 ( 3.738eV) + -0.7214124E-01 ( -1.963eV) + -0.7491023E-01 ( -2.038eV) + -0.1298741E+00 ( -3.534eV) + -0.1501632E+00 ( -4.086eV) + -0.1505479E+00 ( -4.097eV) + -0.1763237E+00 ( -4.798eV) + -0.1804519E+00 ( -4.910eV) + -0.2462793E+00 ( -6.702eV) + -0.2516522E+00 ( -6.848eV) + -0.2800845E+00 ( -7.622eV) + -0.3030859E+00 ( -8.247eV) + -0.4061154E+00 ( -11.051eV) + + Total PSPW energy : -0.2088928428E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308469E+01 + main loop : 0.160852E+02 + epilogue : 0.380230E-01 + total : 0.192079E+02 + cputime/step: 0.171119E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117037E+00 0.124507E-02 + dot products : 0.364494E+01 0.387759E-01 + geodesic : 0.277602E+01 0.295321E-01 + ffm_dgemm : 0.528352E+00 0.562076E-02 + fmf_dgemm : 0.208142E+01 0.221428E-01 + m_diagonalize : 0.497828E-01 0.529604E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333202E+00 0.354470E-02 + local pseudopotentials : 0.583887E-03 0.621156E-05 + non-local pseudopotentials : 0.456485E+01 0.485623E-01 + hartree potentials : 0.145342E-01 0.154620E-03 + ion-ion interaction : 0.148365E+01 0.157835E-01 + structure factors : 0.131807E+00 0.140220E-02 + phase factors : 0.638962E-04 0.679747E-06 + masking and packing : 0.447009E+00 0.475542E-02 + queue fft : 0.448821E+01 0.477469E-01 + queue fft (serial) : 0.234939E+01 0.249935E-01 + queue fft (message passing): 0.174136E+01 0.185251E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:40 2011 <<< + Line search: + step= 0.46 grad=-2.1D-02 hess= 7.3D-02 energy= -208.892843 mode=bracket + new step= 0.14 predicted energy= -208.900236 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995906936245 48.00000000000000 4.0930637545955051E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.265 0.841 > + a2=< -0.080 10.957 0.040 > + a3=< -1.299 0.004 9.960 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.617 b= 10.957 c= 10.044 + alpha= 89.717 beta= 90.126 gamma= 92.681 + omega= 727.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498238 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088997191E+03 -0.60159E-04 0.13040E-01 + 20 -0.2088998251E+03 -0.95048E-06 0.34045E-05 + 30 -0.2088998271E+03 -0.20170E-07 0.54522E-07 + 40 -0.2088998272E+03 -0.37136E-09 0.11164E-08 + 50 -0.2088998272E+03 -0.25548E-09 0.12035E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088998272E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256557016E+02 ( 0.47012E+00/electron) + hartree energy : 0.4595845311E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5259901489E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009291612E+03 ( -0.95681E+01/ion) + + kinetic (planewave) : 0.1483519385E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1454768583E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4205184392E+01 ( -0.87608E-01/electron) + V_Coul (planewave) : 0.9191690622E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802123189E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8478916394E+00 + + orbital energies: + 0.6140487E+00 ( 16.709eV) + 0.5941983E+00 ( 16.169eV) + 0.5782744E+00 ( 15.736eV) + 0.5672996E+00 ( 15.437eV) + 0.5559417E+00 ( 15.128eV) + 0.5351927E+00 ( 14.563eV) + 0.5240992E+00 ( 14.262eV) + 0.5202372E+00 ( 14.156eV) + 0.4948663E+00 ( 13.466eV) + 0.4873556E+00 ( 13.262eV) + 0.4715557E+00 ( 12.832eV) + 0.4565132E+00 ( 12.422eV) + 0.4535993E+00 ( 12.343eV) + 0.4336209E+00 ( 11.800eV) + 0.4291670E+00 ( 11.678eV) + 0.4150971E+00 ( 11.295eV) + 0.4106612E+00 ( 11.175eV) + 0.3990931E+00 ( 10.860eV) + 0.3837400E+00 ( 10.442eV) + 0.3585877E+00 ( 9.758eV) + 0.3564392E+00 ( 9.699eV) + 0.3373854E+00 ( 9.181eV) + 0.3275802E+00 ( 8.914eV) + 0.3157931E+00 ( 8.593eV) + 0.2972634E+00 ( 8.089eV) + 0.2971640E+00 ( 8.086eV) + 0.2829914E+00 ( 7.701eV) + 0.2783285E+00 ( 7.574eV) + 0.2526883E+00 ( 6.876eV) + 0.2270226E+00 ( 6.178eV) + 0.2054758E+00 ( 5.591eV) + 0.2018105E+00 ( 5.492eV) + 0.1881170E+00 ( 5.119eV) + 0.1725021E+00 ( 4.694eV) + 0.1582467E+00 ( 4.306eV) + 0.1356046E+00 ( 3.690eV) + -0.7355690E-01 ( -2.002eV) + -0.7798870E-01 ( -2.122eV) + -0.1297824E+00 ( -3.532eV) + -0.1516142E+00 ( -4.126eV) + -0.1524617E+00 ( -4.149eV) + -0.1762842E+00 ( -4.797eV) + -0.1823167E+00 ( -4.961eV) + -0.2471435E+00 ( -6.725eV) + -0.2517328E+00 ( -6.850eV) + -0.2815629E+00 ( -7.662eV) + -0.3036175E+00 ( -8.262eV) + -0.4067151E+00 ( -11.067eV) + + Total PSPW energy : -0.2088998272E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308062E+01 + main loop : 0.155884E+02 + epilogue : 0.374148E-01 + total : 0.187064E+02 + cputime/step: 0.162379E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.118629E+00 0.123572E-02 + dot products : 0.324625E+01 0.338151E-01 + geodesic : 0.275255E+01 0.286724E-01 + ffm_dgemm : 0.513462E+00 0.534857E-02 + fmf_dgemm : 0.213573E+01 0.222472E-01 + m_diagonalize : 0.489891E-01 0.510303E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.340274E+00 0.354452E-02 + local pseudopotentials : 0.643015E-03 0.669807E-05 + non-local pseudopotentials : 0.418150E+01 0.435573E-01 + hartree potentials : 0.147491E-01 0.153636E-03 + ion-ion interaction : 0.148586E+01 0.154777E-01 + structure factors : 0.124890E+00 0.130094E-02 + phase factors : 0.731945E-04 0.762443E-06 + masking and packing : 0.439282E+00 0.457585E-02 + queue fft : 0.447749E+01 0.466405E-01 + queue fft (serial) : 0.239036E+01 0.248996E-01 + queue fft (message passing): 0.170599E+01 0.177707E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:59 2011 <<< + + -------- + Step 119 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06237675 5.24737084 3.33396374 + 2 Si 14.0000 4.11685719 5.44891421 7.50597339 + 3 Si 14.0000 1.09455341 9.73645004 4.37911340 + 4 Si 14.0000 4.08468053 0.95983502 6.46082373 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79900233 7.61795005 8.96529047 + 7 Mg 12.0000 4.38023161 3.07833500 1.87464666 + 8 O 8.0000 1.00246852 8.19138938 1.86976662 + 9 O 8.0000 4.17676542 2.50489567 8.97017051 + 10 O 8.0000 3.57254614 6.66839638 4.34188940 + 11 O 8.0000 1.60668780 4.02788867 6.49804773 + 12 O 8.0000 1.60363882 4.40555786 0.47216047 + 13 O 8.0000 3.57559512 6.29072720 10.36777666 + 14 O 8.0000 1.72069882 1.35771141 2.72175883 + 15 O 8.0000 3.45853512 9.33857365 8.11817830 + 16 O 8.0000 4.51364970 10.31179163 3.95499018 + 17 O 8.0000 0.66558424 0.38449342 6.88494695 + 18 O 8.0000 -0.01995297 7.30474098 5.85516632 + 19 O 8.0000 5.19918691 3.39154407 4.98477082 + 20 H 1.0000 4.44583557 7.12465268 2.64000154 + 21 H 1.0000 0.73339838 3.57163237 8.19993559 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.558 -0.265 0.841 > + a2=< -0.080 10.957 0.040 > + a3=< -1.299 0.004 9.960 > + a= 6.617 b= 10.957 c= 10.044 + alpha= 89.717 beta= 90.126 gamma= 92.681 + omega= 727.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:59 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.265 0.841 > + a2=< -0.080 10.957 0.040 > + a3=< -1.299 0.004 9.960 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.617 b= 10.957 c= 10.044 + alpha= 89.717 beta= 90.126 gamma= 92.681 + omega= 727.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498238 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088998272E+03 -0.10542E-09 0.10882E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088998272E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256557008E+02 ( 0.47012E+00/electron) + hartree energy : 0.4595845301E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5259901486E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009291612E+03 ( -0.95681E+01/ion) + + kinetic (planewave) : 0.1483519379E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1454768577E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4205184284E+01 ( -0.87608E-01/electron) + V_Coul (planewave) : 0.9191690602E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802123185E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8478916394E+00 + + orbital energies: + 0.6140487E+00 ( 16.709eV) + 0.5941983E+00 ( 16.169eV) + 0.5782744E+00 ( 15.736eV) + 0.5672996E+00 ( 15.437eV) + 0.5559417E+00 ( 15.128eV) + 0.5351927E+00 ( 14.563eV) + 0.5240992E+00 ( 14.262eV) + 0.5202372E+00 ( 14.156eV) + 0.4948663E+00 ( 13.466eV) + 0.4873556E+00 ( 13.262eV) + 0.4715557E+00 ( 12.832eV) + 0.4565132E+00 ( 12.422eV) + 0.4535993E+00 ( 12.343eV) + 0.4336209E+00 ( 11.800eV) + 0.4291670E+00 ( 11.678eV) + 0.4150971E+00 ( 11.295eV) + 0.4106612E+00 ( 11.175eV) + 0.3990932E+00 ( 10.860eV) + 0.3837400E+00 ( 10.442eV) + 0.3585877E+00 ( 9.758eV) + 0.3564392E+00 ( 9.699eV) + 0.3373854E+00 ( 9.181eV) + 0.3275802E+00 ( 8.914eV) + 0.3157931E+00 ( 8.593eV) + 0.2972634E+00 ( 8.089eV) + 0.2971640E+00 ( 8.086eV) + 0.2829914E+00 ( 7.701eV) + 0.2783285E+00 ( 7.574eV) + 0.2526883E+00 ( 6.876eV) + 0.2270226E+00 ( 6.178eV) + 0.2054758E+00 ( 5.591eV) + 0.2018105E+00 ( 5.492eV) + 0.1881170E+00 ( 5.119eV) + 0.1725021E+00 ( 4.694eV) + 0.1582467E+00 ( 4.306eV) + 0.1356046E+00 ( 3.690eV) + -0.7355691E-01 ( -2.002eV) + -0.7798870E-01 ( -2.122eV) + -0.1297824E+00 ( -3.532eV) + -0.1516142E+00 ( -4.126eV) + -0.1524617E+00 ( -4.149eV) + -0.1762842E+00 ( -4.797eV) + -0.1823167E+00 ( -4.961eV) + -0.2471435E+00 ( -6.725eV) + -0.2517328E+00 ( -6.850eV) + -0.2815629E+00 ( -7.662eV) + -0.3036175E+00 ( -8.262eV) + -0.4067151E+00 ( -11.067eV) + + Total PSPW energy : -0.2088998272E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00028 -0.00551 0.01053 ) + 2 Si ( -0.00028 0.00551 -0.01053 ) + 3 Si ( 0.00326 0.00499 -0.00422 ) + 4 Si ( -0.00326 -0.00499 0.00422 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01056 0.00306 -0.00072 ) + 7 Mg ( 0.01056 -0.00306 0.00072 ) + 8 O ( 0.01279 0.00414 0.00031 ) + 9 O ( -0.01279 -0.00414 -0.00031 ) + 10 O ( 0.00359 0.00350 -0.00633 ) + 11 O ( -0.00359 -0.00350 0.00633 ) + 12 O ( 0.00327 -0.02031 -0.00838 ) + 13 O ( -0.00327 0.02031 0.00838 ) + 14 O ( -0.00125 -0.00025 0.01425 ) + 15 O ( 0.00125 0.00025 -0.01425 ) + 16 O ( -0.04505 -0.01752 0.01735 ) + 17 O ( 0.04505 0.01752 -0.01735 ) + 18 O ( 0.01012 0.00300 -0.01325 ) + 19 O ( -0.01012 -0.00300 0.01325 ) + 20 H ( 0.00318 0.01083 -0.00507 ) + 21 H ( -0.00318 -0.01083 0.00507 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.931421E-01 + |F|/nion = 0.443534E-02 + max|Fatom|= 0.513557E-01 ( 2.641eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04958 0.03445 -0.03137 ) + ( 0.05071 0.02187 -0.02571 ) + ( -0.02562 -0.02004 0.07928 ) + =================================================== + |S| = 0.12523E+00 + pressure = 0.502E-01 au + = 0.148E+02 Mbar + = 0.148E+04 GPa + = 0.146E+08 atm + + + dE/da = 0.04385 + dE/db = 0.02155 + dE/dc = 0.08266 + dE/dalpha = 0.26696 + dE/dbeta = 0.21147 + dE/dgamma = -0.34751 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224567E+00 + main loop : 0.571459E+01 + epilogue : 0.390379E-01 + total : 0.597820E+01 + cputime/step: 0.142865E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.346143E-01 0.865358E-02 + dot products : 0.457955E+00 0.114489E+00 + geodesic : 0.471716E-01 0.117929E-01 + ffm_dgemm : 0.145948E-01 0.364870E-02 + fmf_dgemm : 0.430560E-01 0.107640E-01 + m_diagonalize : 0.240993E-02 0.602484E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141869E-01 0.354671E-02 + local pseudopotentials : 0.450802E-02 0.112700E-02 + non-local pseudopotentials : 0.697803E+00 0.174451E+00 + hartree potentials : 0.649929E-03 0.162482E-03 + ion-ion interaction : 0.124412E+01 0.311031E+00 + structure factors : 0.329208E-01 0.823021E-02 + phase factors : 0.751019E-04 0.187755E-04 + masking and packing : 0.456498E-01 0.114124E-01 + queue fft : 0.187356E+00 0.468391E-01 + queue fft (serial) : 0.100244E+00 0.250610E-01 + queue fft (message passing): 0.711920E-01 0.177980E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:05 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 119 -208.89982716 -1.0D-03 0.27621 0.09648 0.00140 0.00728 9769.6 + + + Forcing step in negative mode 1 eval=-9.7D+01 grad= 7.6D-02 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.1D+00 grad= 4.8D-02 step=-4.3D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99954263475401 48.00000000000000 4.5736524599249151E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.531 -0.303 0.865 > + a2=< -0.087 10.942 0.044 > + a3=< -1.285 0.015 9.951 > + reciprocal: b1=< 0.946 0.007 0.122 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.621 > + lattice: a= 6.595 b= 10.942 c= 10.034 + alpha= 89.629 beta= 89.819 gamma= 93.058 + omega= 723.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62381065 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088824601E+03 -0.11670E-03 0.23392E-01 + 20 -0.2088826708E+03 -0.18667E-05 0.68970E-05 + 30 -0.2088826747E+03 -0.43648E-07 0.11673E-06 + 40 -0.2088826748E+03 -0.67634E-09 0.23460E-08 + 50 -0.2088826748E+03 -0.45269E-09 0.22916E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088826748E+03 ( -0.99468E+01/ion) + total orbital energy: 0.2287241001E+02 ( 0.47651E+00/electron) + hartree energy : 0.4584279581E+02 ( 0.95506E+00/electron) + exc-corr energy : -0.5265443704E+02 ( -0.10970E+01/electron) + ion-ion energy : -0.2013509987E+03 ( -0.95881E+01/ion) + + kinetic (planewave) : 0.1485981037E+03 ( 0.30958E+01/electron) + V_local (planewave) : -0.1450971528E+03 ( -0.30229E+01/electron) + V_nl (planewave) : -0.4220985777E+01 ( -0.87937E-01/electron) + V_Coul (planewave) : 0.9168559162E+02 ( 0.19101E+01/electron) + V_xc. (planewave) : -0.6809314675E+02 ( -0.14186E+01/electron) + Virial Coefficient : -0.8460787221E+00 + + orbital energies: + 0.6172968E+00 ( 16.798eV) + 0.6002701E+00 ( 16.334eV) + 0.5833100E+00 ( 15.873eV) + 0.5688058E+00 ( 15.478eV) + 0.5585909E+00 ( 15.200eV) + 0.5380326E+00 ( 14.641eV) + 0.5310738E+00 ( 14.451eV) + 0.5254369E+00 ( 14.298eV) + 0.4993719E+00 ( 13.589eV) + 0.4916907E+00 ( 13.380eV) + 0.4760315E+00 ( 12.954eV) + 0.4610653E+00 ( 12.546eV) + 0.4558915E+00 ( 12.406eV) + 0.4369756E+00 ( 11.891eV) + 0.4300299E+00 ( 11.702eV) + 0.4199379E+00 ( 11.427eV) + 0.4123260E+00 ( 11.220eV) + 0.4044848E+00 ( 11.007eV) + 0.3873471E+00 ( 10.540eV) + 0.3629000E+00 ( 9.875eV) + 0.3602760E+00 ( 9.804eV) + 0.3397218E+00 ( 9.244eV) + 0.3304944E+00 ( 8.993eV) + 0.3210785E+00 ( 8.737eV) + 0.3014274E+00 ( 8.202eV) + 0.2998720E+00 ( 8.160eV) + 0.2838136E+00 ( 7.723eV) + 0.2785880E+00 ( 7.581eV) + 0.2553587E+00 ( 6.949eV) + 0.2292138E+00 ( 6.237eV) + 0.2094160E+00 ( 5.699eV) + 0.2035842E+00 ( 5.540eV) + 0.1905601E+00 ( 5.185eV) + 0.1743293E+00 ( 4.744eV) + 0.1611949E+00 ( 4.386eV) + 0.1383368E+00 ( 3.764eV) + -0.6905090E-01 ( -1.879eV) + -0.7229905E-01 ( -1.967eV) + -0.1273408E+00 ( -3.465eV) + -0.1480107E+00 ( -4.028eV) + -0.1486612E+00 ( -4.045eV) + -0.1750372E+00 ( -4.763eV) + -0.1787352E+00 ( -4.864eV) + -0.2435383E+00 ( -6.627eV) + -0.2510946E+00 ( -6.833eV) + -0.2796164E+00 ( -7.609eV) + -0.3027144E+00 ( -8.237eV) + -0.4058309E+00 ( -11.043eV) + + Total PSPW energy : -0.2088826748E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308066E+01 + main loop : 0.161928E+02 + epilogue : 0.381310E-01 + total : 0.193116E+02 + cputime/step: 0.170451E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117692E+00 0.123886E-02 + dot products : 0.341350E+01 0.359315E-01 + geodesic : 0.288803E+01 0.304003E-01 + ffm_dgemm : 0.513674E+00 0.540709E-02 + fmf_dgemm : 0.223715E+01 0.235489E-01 + m_diagonalize : 0.490997E-01 0.516839E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336441E+00 0.354148E-02 + local pseudopotentials : 0.582933E-03 0.613614E-05 + non-local pseudopotentials : 0.456584E+01 0.480614E-01 + hartree potentials : 0.156875E-01 0.165131E-03 + ion-ion interaction : 0.148249E+01 0.156052E-01 + structure factors : 0.127578E+00 0.134292E-02 + phase factors : 0.638962E-04 0.672591E-06 + masking and packing : 0.439388E+00 0.462513E-02 + queue fft : 0.451634E+01 0.475405E-01 + queue fft (serial) : 0.238678E+01 0.251240E-01 + queue fft (message passing): 0.174126E+01 0.183291E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:24 2011 <<< + Line search: + step= 0.90 grad=-1.2D-02 hess= 3.5D-02 energy= -208.882675 mode=bracket + new step= 0.18 predicted energy= -208.900889 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995892018342 48.00000000000001 4.1079816583078355E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.272 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.958 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.613 b= 10.954 c= 10.042 + alpha= 89.700 beta= 90.067 gamma= 92.755 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62475099 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088925456E+03 -0.77586E-04 0.15184E-01 + 20 -0.2088926857E+03 -0.12706E-05 0.45798E-05 + 30 -0.2088926885E+03 -0.31401E-07 0.81304E-07 + 40 -0.2088926886E+03 -0.48527E-09 0.16671E-08 + 50 -0.2088926886E+03 -0.33739E-09 0.16530E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088926886E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2262677988E+02 ( 0.47139E+00/electron) + hartree energy : 0.4593115328E+02 ( 0.95690E+00/electron) + exc-corr energy : -0.5260901002E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2010134988E+03 ( -0.95721E+01/ion) + + kinetic (planewave) : 0.1483898258E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1453875267E+03 ( -0.30289E+01/electron) + V_nl (planewave) : -0.4203632161E+01 ( -0.87576E-01/electron) + V_Coul (planewave) : 0.9186230657E+02 ( 0.19138E+01/electron) + V_xc. (planewave) : -0.6803419364E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475179834E+00 + + orbital energies: + 0.6144837E+00 ( 16.721eV) + 0.5953702E+00 ( 16.201eV) + 0.5789982E+00 ( 15.755eV) + 0.5674877E+00 ( 15.442eV) + 0.5565246E+00 ( 15.144eV) + 0.5364028E+00 ( 14.596eV) + 0.5256539E+00 ( 14.304eV) + 0.5213483E+00 ( 14.187eV) + 0.4956645E+00 ( 13.488eV) + 0.4880059E+00 ( 13.279eV) + 0.4722542E+00 ( 12.851eV) + 0.4573994E+00 ( 12.447eV) + 0.4540126E+00 ( 12.354eV) + 0.4343793E+00 ( 11.820eV) + 0.4292931E+00 ( 11.682eV) + 0.4161059E+00 ( 11.323eV) + 0.4111297E+00 ( 11.187eV) + 0.4000488E+00 ( 10.886eV) + 0.3844579E+00 ( 10.462eV) + 0.3595152E+00 ( 9.783eV) + 0.3573092E+00 ( 9.723eV) + 0.3379656E+00 ( 9.197eV) + 0.3280849E+00 ( 8.928eV) + 0.3169247E+00 ( 8.624eV) + 0.2980002E+00 ( 8.109eV) + 0.2979220E+00 ( 8.107eV) + 0.2832351E+00 ( 7.707eV) + 0.2783643E+00 ( 7.575eV) + 0.2531579E+00 ( 6.889eV) + 0.2273675E+00 ( 6.187eV) + 0.2061581E+00 ( 5.610eV) + 0.2022632E+00 ( 5.504eV) + 0.1886409E+00 ( 5.133eV) + 0.1729233E+00 ( 4.706eV) + 0.1588805E+00 ( 4.323eV) + 0.1362013E+00 ( 3.706eV) + -0.7269317E-01 ( -1.978eV) + -0.7692296E-01 ( -2.093eV) + -0.1293345E+00 ( -3.519eV) + -0.1509421E+00 ( -4.107eV) + -0.1517559E+00 ( -4.130eV) + -0.1760543E+00 ( -4.791eV) + -0.1816424E+00 ( -4.943eV) + -0.2464266E+00 ( -6.706eV) + -0.2516289E+00 ( -6.847eV) + -0.2811805E+00 ( -7.651eV) + -0.3034314E+00 ( -8.257eV) + -0.4065319E+00 ( -11.062eV) + + Total PSPW energy : -0.2088926886E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307884E+01 + main loop : 0.150005E+02 + epilogue : 0.368099E-01 + total : 0.181161E+02 + cputime/step: 0.161295E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114411E+00 0.123022E-02 + dot products : 0.303016E+01 0.325824E-01 + geodesic : 0.267005E+01 0.287102E-01 + ffm_dgemm : 0.500770E+00 0.538462E-02 + fmf_dgemm : 0.208666E+01 0.224373E-01 + m_diagonalize : 0.484688E-01 0.521170E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.329129E+00 0.353902E-02 + local pseudopotentials : 0.581026E-03 0.624759E-05 + non-local pseudopotentials : 0.398271E+01 0.428248E-01 + hartree potentials : 0.145249E-01 0.156182E-03 + ion-ion interaction : 0.148268E+01 0.159428E-01 + structure factors : 0.122884E+00 0.132133E-02 + phase factors : 0.672340E-04 0.722947E-06 + masking and packing : 0.410482E+00 0.441379E-02 + queue fft : 0.428574E+01 0.460833E-01 + queue fft (serial) : 0.231860E+01 0.249311E-01 + queue fft (message passing): 0.160889E+01 0.172999E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904702136 48.00000000000000 4.0952978643815641E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.266 0.842 > + a2=< -0.081 10.956 0.040 > + a3=< -1.298 0.004 9.959 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.956 c= 10.043 + alpha= 89.713 beta= 90.112 gamma= 92.700 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492437 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003440E+03 -0.35050E-05 0.52137E-03 + 20 -0.2089003502E+03 -0.48555E-07 0.21529E-06 + 30 -0.2089003503E+03 -0.11890E-08 0.31182E-08 + 40 -0.2089003503E+03 -0.72475E-09 0.43917E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003503E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258031250E+02 ( 0.47042E+00/electron) + hartree energy : 0.4595341255E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260195703E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009503503E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483673578E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454604819E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4208331504E+01 ( -0.87674E-01/electron) + V_Coul (planewave) : 0.9190682510E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802505706E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478080837E+00 + + orbital energies: + 0.6142045E+00 ( 16.713eV) + 0.5944657E+00 ( 16.176eV) + 0.5785320E+00 ( 15.743eV) + 0.5673646E+00 ( 15.439eV) + 0.5560603E+00 ( 15.131eV) + 0.5353012E+00 ( 14.566eV) + 0.5244159E+00 ( 14.270eV) + 0.5204737E+00 ( 14.163eV) + 0.4951030E+00 ( 13.473eV) + 0.4875745E+00 ( 13.268eV) + 0.4717431E+00 ( 12.837eV) + 0.4567113E+00 ( 12.428eV) + 0.4537191E+00 ( 12.346eV) + 0.4337727E+00 ( 11.804eV) + 0.4292137E+00 ( 11.680eV) + 0.4153267E+00 ( 11.302eV) + 0.4107191E+00 ( 11.176eV) + 0.3993550E+00 ( 10.867eV) + 0.3839124E+00 ( 10.447eV) + 0.3587891E+00 ( 9.763eV) + 0.3566184E+00 ( 9.704eV) + 0.3374794E+00 ( 9.183eV) + 0.3277148E+00 ( 8.918eV) + 0.3160411E+00 ( 8.600eV) + 0.2973790E+00 ( 8.092eV) + 0.2973740E+00 ( 8.092eV) + 0.2830261E+00 ( 7.702eV) + 0.2783506E+00 ( 7.574eV) + 0.2528222E+00 ( 6.880eV) + 0.2271367E+00 ( 6.181eV) + 0.2056724E+00 ( 5.597eV) + 0.2018906E+00 ( 5.494eV) + 0.1882276E+00 ( 5.122eV) + 0.1725820E+00 ( 4.696eV) + 0.1583891E+00 ( 4.310eV) + 0.1357296E+00 ( 3.693eV) + -0.7332928E-01 ( -1.995eV) + -0.7769659E-01 ( -2.114eV) + -0.1296544E+00 ( -3.528eV) + -0.1514268E+00 ( -4.121eV) + -0.1522603E+00 ( -4.143eV) + -0.1762130E+00 ( -4.795eV) + -0.1821306E+00 ( -4.956eV) + -0.2469566E+00 ( -6.720eV) + -0.2516941E+00 ( -6.849eV) + -0.2814528E+00 ( -7.659eV) + -0.3035581E+00 ( -8.260eV) + -0.4066623E+00 ( -11.066eV) + + Total PSPW energy : -0.2089003503E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308326E+01 + main loop : 0.115933E+02 + epilogue : 0.380900E-01 + total : 0.147146E+02 + cputime/step: 0.156666E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.910952E-01 0.123102E-02 + dot products : 0.231429E+01 0.312743E-01 + geodesic : 0.199742E+01 0.269921E-01 + ffm_dgemm : 0.378948E+00 0.512092E-02 + fmf_dgemm : 0.157619E+01 0.212999E-01 + m_diagonalize : 0.369835E-01 0.499777E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262535E+00 0.354777E-02 + local pseudopotentials : 0.608206E-03 0.821900E-05 + non-local pseudopotentials : 0.306266E+01 0.413873E-01 + hartree potentials : 0.109925E-01 0.148548E-03 + ion-ion interaction : 0.118770E+01 0.160499E-01 + structure factors : 0.964301E-01 0.130311E-02 + phase factors : 0.629425E-04 0.850574E-06 + masking and packing : 0.329777E+00 0.445645E-02 + queue fft : 0.336490E+01 0.454717E-01 + queue fft (serial) : 0.183257E+01 0.247645E-01 + queue fft (message passing): 0.125347E+01 0.169387E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:57 2011 <<< +warning: line search wanted E= -208.900889 found E= -208.892689 Backtracked to alpha= 0.04 + + -------- + Step 120 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06240030 5.24606404 3.33489042 + 2 Si 14.0000 4.11581776 5.44810986 7.50603846 + 3 Si 14.0000 1.09476773 9.73535489 4.37933106 + 4 Si 14.0000 4.08345033 0.95881901 6.46159781 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79876132 7.61744533 8.96537355 + 7 Mg 12.0000 4.37945674 3.07672857 1.87555533 + 8 O 8.0000 1.00265423 8.19138861 1.86998620 + 9 O 8.0000 4.17556383 2.50278529 8.97094267 + 10 O 8.0000 3.57207991 6.66834964 4.34249570 + 11 O 8.0000 1.60613815 4.02582426 6.49843317 + 12 O 8.0000 1.60382357 4.40398195 0.47329029 + 13 O 8.0000 3.57439449 6.29019195 10.36763858 + 14 O 8.0000 1.72002713 1.35768979 2.72298551 + 15 O 8.0000 3.45819093 9.33648411 8.11794336 + 16 O 8.0000 4.51135176 10.31045910 3.95593565 + 17 O 8.0000 0.66686630 0.38371480 6.88499322 + 18 O 8.0000 -0.01966545 7.30434779 5.85487385 + 19 O 8.0000 5.19788351 3.38982611 4.98605502 + 20 H 1.0000 4.44353138 7.12404175 2.64000519 + 21 H 1.0000 0.73468668 3.57013215 8.20092369 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.266 0.842 > + a2=< -0.081 10.956 0.040 > + a3=< -1.298 0.004 9.959 > + a= 6.616 b= 10.956 c= 10.043 + alpha= 89.713 beta= 90.112 gamma= 92.700 + omega= 727.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:57 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.266 0.842 > + a2=< -0.081 10.956 0.040 > + a3=< -1.298 0.004 9.959 > + reciprocal: b1=< 0.943 0.006 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.956 c= 10.043 + alpha= 89.713 beta= 90.112 gamma= 92.700 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492437 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003503E+03 -0.30279E-09 0.38534E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003503E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258031327E+02 ( 0.47042E+00/electron) + hartree energy : 0.4595341338E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260195720E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009503503E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483673593E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454604834E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4208332132E+01 ( -0.87674E-01/electron) + V_Coul (planewave) : 0.9190682676E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802505728E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478080800E+00 + + orbital energies: + 0.6142046E+00 ( 16.713eV) + 0.5944658E+00 ( 16.176eV) + 0.5785320E+00 ( 15.743eV) + 0.5673646E+00 ( 15.439eV) + 0.5560602E+00 ( 15.131eV) + 0.5353012E+00 ( 14.566eV) + 0.5244159E+00 ( 14.270eV) + 0.5204737E+00 ( 14.163eV) + 0.4951030E+00 ( 13.473eV) + 0.4875745E+00 ( 13.268eV) + 0.4717431E+00 ( 12.837eV) + 0.4567113E+00 ( 12.428eV) + 0.4537191E+00 ( 12.346eV) + 0.4337727E+00 ( 11.804eV) + 0.4292137E+00 ( 11.680eV) + 0.4153267E+00 ( 11.302eV) + 0.4107191E+00 ( 11.176eV) + 0.3993550E+00 ( 10.867eV) + 0.3839124E+00 ( 10.447eV) + 0.3587891E+00 ( 9.763eV) + 0.3566184E+00 ( 9.704eV) + 0.3374794E+00 ( 9.183eV) + 0.3277148E+00 ( 8.918eV) + 0.3160411E+00 ( 8.600eV) + 0.2973790E+00 ( 8.092eV) + 0.2973741E+00 ( 8.092eV) + 0.2830261E+00 ( 7.702eV) + 0.2783506E+00 ( 7.574eV) + 0.2528222E+00 ( 6.880eV) + 0.2271367E+00 ( 6.181eV) + 0.2056724E+00 ( 5.597eV) + 0.2018906E+00 ( 5.494eV) + 0.1882276E+00 ( 5.122eV) + 0.1725820E+00 ( 4.696eV) + 0.1583891E+00 ( 4.310eV) + 0.1357296E+00 ( 3.693eV) + -0.7332924E-01 ( -1.995eV) + -0.7769659E-01 ( -2.114eV) + -0.1296544E+00 ( -3.528eV) + -0.1514268E+00 ( -4.121eV) + -0.1522603E+00 ( -4.143eV) + -0.1762130E+00 ( -4.795eV) + -0.1821306E+00 ( -4.956eV) + -0.2469566E+00 ( -6.720eV) + -0.2516941E+00 ( -6.849eV) + -0.2814528E+00 ( -7.659eV) + -0.3035582E+00 ( -8.260eV) + -0.4066623E+00 ( -11.066eV) + + Total PSPW energy : -0.2089003503E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00051 -0.00524 0.01032 ) + 2 Si ( -0.00051 0.00524 -0.01032 ) + 3 Si ( 0.00319 0.00511 -0.00423 ) + 4 Si ( -0.00319 -0.00511 0.00423 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01084 0.00293 -0.00081 ) + 7 Mg ( 0.01084 -0.00293 0.00081 ) + 8 O ( 0.01254 0.00335 0.00038 ) + 9 O ( -0.01254 -0.00335 -0.00038 ) + 10 O ( 0.00351 0.00220 -0.00630 ) + 11 O ( -0.00351 -0.00220 0.00630 ) + 12 O ( 0.00273 -0.01989 -0.00849 ) + 13 O ( -0.00273 0.01989 0.00849 ) + 14 O ( -0.00118 -0.00039 0.01370 ) + 15 O ( 0.00118 0.00039 -0.01370 ) + 16 O ( -0.04483 -0.01784 0.01705 ) + 17 O ( 0.04483 0.01784 -0.01705 ) + 18 O ( 0.01047 0.00276 -0.01290 ) + 19 O ( -0.01047 -0.00276 0.01290 ) + 20 H ( 0.00337 0.01074 -0.00511 ) + 21 H ( -0.00337 -0.01074 0.00511 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.923110E-01 + |F|/nion = 0.439576E-02 + max|Fatom|= 0.511731E-01 ( 2.631eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04818 0.03395 -0.03096 ) + ( 0.04995 0.02136 -0.02555 ) + ( -0.02530 -0.01996 0.07869 ) + =================================================== + |S| = 0.12356E+00 + pressure = 0.494E-01 au + = 0.145E+02 Mbar + = 0.145E+04 GPa + = 0.143E+08 atm + + + dE/da = 0.04252 + dE/db = 0.02104 + dE/dc = 0.08202 + dE/dalpha = 0.26535 + dE/dbeta = 0.20820 + dE/dgamma = -0.34215 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224149E+00 + main loop : 0.564004E+01 + epilogue : 0.373209E-01 + total : 0.590151E+01 + cputime/step: 0.141001E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.335863E-01 0.839657E-02 + dot products : 0.400615E+00 0.100154E+00 + geodesic : 0.466092E-01 0.116523E-01 + ffm_dgemm : 0.137880E-01 0.344700E-02 + fmf_dgemm : 0.423832E-01 0.105958E-01 + m_diagonalize : 0.241494E-02 0.603735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141416E-01 0.353539E-02 + local pseudopotentials : 0.456882E-02 0.114220E-02 + non-local pseudopotentials : 0.644095E+00 0.161024E+00 + hartree potentials : 0.631809E-03 0.157952E-03 + ion-ion interaction : 0.123900E+01 0.309749E+00 + structure factors : 0.326910E-01 0.817275E-02 + phase factors : 0.698566E-04 0.174642E-04 + masking and packing : 0.455868E-01 0.113967E-01 + queue fft : 0.187885E+00 0.469711E-01 + queue fft (serial) : 0.993583E-01 0.248396E-01 + queue fft (message passing): 0.717876E-01 0.179469E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 120 -208.90035035 -5.2D-04 0.27487 0.09531 0.00035 0.00189 9827.6 + ok + + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986777770138 47.99999999999999 1.3222229861753476E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.285 0.851 > + a2=< -0.085 10.949 0.043 > + a3=< -1.292 0.010 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.612 b= 10.949 c= 10.043 + alpha= 89.660 beta= 89.992 gamma= 92.883 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62490946 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088960358E+03 -0.53792E-05 0.27701E-03 + 20 -0.2088960453E+03 -0.66491E-07 0.37798E-06 + 30 -0.2088960454E+03 -0.13181E-08 0.41337E-08 + 40 -0.2088960454E+03 -0.86057E-09 0.36697E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088960454E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2265382883E+02 ( 0.47195E+00/electron) + hartree energy : 0.4595321667E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5261784227E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2010245914E+03 ( -0.95726E+01/ion) + + kinetic (planewave) : 0.1484380337E+03 ( 0.30925E+01/electron) + V_local (planewave) : -0.1454304147E+03 ( -0.30298E+01/electron) + V_nl (planewave) : -0.4214447453E+01 ( -0.87801E-01/electron) + V_Coul (planewave) : 0.9190643334E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6804577608E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8473852808E+00 + + orbital energies: + 0.6149963E+00 ( 16.735eV) + 0.5958961E+00 ( 16.215eV) + 0.5790547E+00 ( 15.757eV) + 0.5682341E+00 ( 15.463eV) + 0.5569341E+00 ( 15.155eV) + 0.5365702E+00 ( 14.601eV) + 0.5254083E+00 ( 14.297eV) + 0.5216079E+00 ( 14.194eV) + 0.4959716E+00 ( 13.496eV) + 0.4883948E+00 ( 13.290eV) + 0.4728691E+00 ( 12.868eV) + 0.4579821E+00 ( 12.462eV) + 0.4543617E+00 ( 12.364eV) + 0.4348950E+00 ( 11.834eV) + 0.4294473E+00 ( 11.686eV) + 0.4165521E+00 ( 11.335eV) + 0.4113579E+00 ( 11.194eV) + 0.4002903E+00 ( 10.893eV) + 0.3847699E+00 ( 10.470eV) + 0.3596137E+00 ( 9.786eV) + 0.3577822E+00 ( 9.736eV) + 0.3381561E+00 ( 9.202eV) + 0.3282878E+00 ( 8.933eV) + 0.3172485E+00 ( 8.633eV) + 0.2980000E+00 ( 8.109eV) + 0.2978192E+00 ( 8.104eV) + 0.2837535E+00 ( 7.721eV) + 0.2787552E+00 ( 7.585eV) + 0.2530017E+00 ( 6.885eV) + 0.2275838E+00 ( 6.193eV) + 0.2060240E+00 ( 5.606eV) + 0.2024498E+00 ( 5.509eV) + 0.1889906E+00 ( 5.143eV) + 0.1733793E+00 ( 4.718eV) + 0.1594346E+00 ( 4.338eV) + 0.1364107E+00 ( 3.712eV) + -0.7241676E-01 ( -1.971eV) + -0.7686818E-01 ( -2.092eV) + -0.1286765E+00 ( -3.501eV) + -0.1507709E+00 ( -4.103eV) + -0.1514116E+00 ( -4.120eV) + -0.1757536E+00 ( -4.783eV) + -0.1812872E+00 ( -4.933eV) + -0.2463413E+00 ( -6.703eV) + -0.2514880E+00 ( -6.843eV) + -0.2809539E+00 ( -7.645eV) + -0.3029891E+00 ( -8.245eV) + -0.4064124E+00 ( -11.059eV) + + Total PSPW energy : -0.2088960454E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305892E+01 + main loop : 0.113070E+02 + epilogue : 0.368891E-01 + total : 0.144028E+02 + cputime/step: 0.157042E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.885890E-01 0.123040E-02 + dot products : 0.214473E+01 0.297880E-01 + geodesic : 0.199303E+01 0.276810E-01 + ffm_dgemm : 0.374900E+00 0.520694E-02 + fmf_dgemm : 0.162279E+01 0.225387E-01 + m_diagonalize : 0.368772E-01 0.512183E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254174E+00 0.353019E-02 + local pseudopotentials : 0.604868E-03 0.840094E-05 + non-local pseudopotentials : 0.293085E+01 0.407062E-01 + hartree potentials : 0.112276E-01 0.155939E-03 + ion-ion interaction : 0.118445E+01 0.164507E-01 + structure factors : 0.922365E-01 0.128106E-02 + phase factors : 0.629425E-04 0.874201E-06 + masking and packing : 0.333299E+00 0.462916E-02 + queue fft : 0.325461E+01 0.452029E-01 + queue fft (serial) : 0.177681E+01 0.246780E-01 + queue fft (message passing): 0.121018E+01 0.168081E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:17 2011 <<< + Line search: + step= 0.90 grad=-2.8D-03 hess= 8.5D-03 energy= -208.896045 mode=bracket + new step= 0.17 predicted energy= -208.900588 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995862327701 48.00000000000001 4.1376722990094095E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.844 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.089 gamma= 92.734 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492074 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066509E+03 -0.36986E-05 0.19547E-03 + 20 -0.2089066575E+03 -0.46007E-07 0.26269E-06 + 30 -0.2089066576E+03 -0.10498E-08 0.31134E-08 + 40 -0.2089066576E+03 -0.62215E-09 0.26344E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066576E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259336683E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596032167E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260632056E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009641877E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483982291E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454752634E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4219436748E+01 ( -0.87905E-01/electron) + V_Coul (planewave) : 0.9192064334E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803080552E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477517760E+00 + + orbital energies: + 0.6142771E+00 ( 16.715eV) + 0.5947509E+00 ( 16.184eV) + 0.5785424E+00 ( 15.743eV) + 0.5674120E+00 ( 15.440eV) + 0.5561871E+00 ( 15.135eV) + 0.5354686E+00 ( 14.571eV) + 0.5244994E+00 ( 14.272eV) + 0.5206717E+00 ( 14.168eV) + 0.4951354E+00 ( 13.473eV) + 0.4877033E+00 ( 13.271eV) + 0.4718895E+00 ( 12.841eV) + 0.4569187E+00 ( 12.433eV) + 0.4537571E+00 ( 12.347eV) + 0.4339136E+00 ( 11.807eV) + 0.4292698E+00 ( 11.681eV) + 0.4155639E+00 ( 11.308eV) + 0.4108561E+00 ( 11.180eV) + 0.3994886E+00 ( 10.871eV) + 0.3840928E+00 ( 10.452eV) + 0.3589212E+00 ( 9.767eV) + 0.3568423E+00 ( 9.710eV) + 0.3375531E+00 ( 9.185eV) + 0.3277961E+00 ( 8.920eV) + 0.3162774E+00 ( 8.606eV) + 0.2974798E+00 ( 8.095eV) + 0.2974116E+00 ( 8.093eV) + 0.2831738E+00 ( 7.706eV) + 0.2784418E+00 ( 7.577eV) + 0.2528853E+00 ( 6.881eV) + 0.2270802E+00 ( 6.179eV) + 0.2057245E+00 ( 5.598eV) + 0.2019802E+00 ( 5.496eV) + 0.1883765E+00 ( 5.126eV) + 0.1727410E+00 ( 4.701eV) + 0.1586259E+00 ( 4.316eV) + 0.1358720E+00 ( 3.697eV) + -0.7308512E-01 ( -1.989eV) + -0.7747348E-01 ( -2.108eV) + -0.1294249E+00 ( -3.522eV) + -0.1512339E+00 ( -4.115eV) + -0.1520285E+00 ( -4.137eV) + -0.1760808E+00 ( -4.791eV) + -0.1819282E+00 ( -4.951eV) + -0.2467718E+00 ( -6.715eV) + -0.2515852E+00 ( -6.846eV) + -0.2813059E+00 ( -7.655eV) + -0.3034103E+00 ( -8.256eV) + -0.4065688E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066576E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307620E+01 + main loop : 0.116852E+02 + epilogue : 0.373402E-01 + total : 0.147988E+02 + cputime/step: 0.160072E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.910544E-01 0.124732E-02 + dot products : 0.237740E+01 0.325672E-01 + geodesic : 0.196270E+01 0.268863E-01 + ffm_dgemm : 0.377426E+00 0.517022E-02 + fmf_dgemm : 0.155665E+01 0.213239E-01 + m_diagonalize : 0.367780E-01 0.503808E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258864E+00 0.354608E-02 + local pseudopotentials : 0.591040E-03 0.809643E-05 + non-local pseudopotentials : 0.312994E+01 0.428758E-01 + hartree potentials : 0.113111E-01 0.154946E-03 + ion-ion interaction : 0.118769E+01 0.162698E-01 + structure factors : 0.984020E-01 0.134797E-02 + phase factors : 0.679493E-04 0.930812E-06 + masking and packing : 0.330119E+00 0.452218E-02 + queue fft : 0.335444E+01 0.459512E-01 + queue fft (serial) : 0.181343E+01 0.248415E-01 + queue fft (message passing): 0.125359E+01 0.171724E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:32 2011 <<< + + -------- + Step 121 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06221899 5.24481664 3.33573499 + 2 Si 14.0000 4.11530298 5.44552404 7.50749469 + 3 Si 14.0000 1.09445926 9.73369274 4.38024262 + 4 Si 14.0000 4.08306271 0.95664793 6.46298707 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885091 7.61633243 8.96627101 + 7 Mg 12.0000 4.37867105 3.07400824 1.87695867 + 8 O 8.0000 1.00217427 8.18963826 1.87078106 + 9 O 8.0000 4.17534770 2.50070241 8.97244862 + 10 O 8.0000 3.57132042 6.66549653 4.34397296 + 11 O 8.0000 1.60620155 4.02484414 6.49925673 + 12 O 8.0000 1.60347723 4.40246092 0.47409721 + 13 O 8.0000 3.57404474 6.28787975 10.36913248 + 14 O 8.0000 1.71972883 1.35689918 2.72378958 + 15 O 8.0000 3.45779314 9.33344149 8.11944010 + 16 O 8.0000 4.50983369 10.30655393 3.95788831 + 17 O 8.0000 0.66768828 0.38378675 6.88534137 + 18 O 8.0000 -0.01936888 7.30373930 5.85532314 + 19 O 8.0000 5.19689084 3.38660137 4.98790655 + 20 H 1.0000 4.44215233 7.12087466 2.64126920 + 21 H 1.0000 0.73536964 3.56946601 8.20196048 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.270 0.844 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.089 gamma= 92.734 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.844 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.089 gamma= 92.734 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492074 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066576E+03 -0.25088E-09 0.31759E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066576E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259336713E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596032199E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260632060E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009641877E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483982300E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454752642E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4219437114E+01 ( -0.87905E-01/electron) + V_Coul (planewave) : 0.9192064398E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803080557E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477517749E+00 + + orbital energies: + 0.6142771E+00 ( 16.715eV) + 0.5947509E+00 ( 16.184eV) + 0.5785424E+00 ( 15.743eV) + 0.5674120E+00 ( 15.440eV) + 0.5561871E+00 ( 15.135eV) + 0.5354686E+00 ( 14.571eV) + 0.5244994E+00 ( 14.272eV) + 0.5206717E+00 ( 14.168eV) + 0.4951354E+00 ( 13.473eV) + 0.4877033E+00 ( 13.271eV) + 0.4718895E+00 ( 12.841eV) + 0.4569187E+00 ( 12.433eV) + 0.4537571E+00 ( 12.347eV) + 0.4339136E+00 ( 11.807eV) + 0.4292698E+00 ( 11.681eV) + 0.4155639E+00 ( 11.308eV) + 0.4108561E+00 ( 11.180eV) + 0.3994886E+00 ( 10.871eV) + 0.3840928E+00 ( 10.452eV) + 0.3589212E+00 ( 9.767eV) + 0.3568423E+00 ( 9.710eV) + 0.3375531E+00 ( 9.185eV) + 0.3277961E+00 ( 8.920eV) + 0.3162774E+00 ( 8.606eV) + 0.2974798E+00 ( 8.095eV) + 0.2974116E+00 ( 8.093eV) + 0.2831738E+00 ( 7.706eV) + 0.2784418E+00 ( 7.577eV) + 0.2528853E+00 ( 6.881eV) + 0.2270802E+00 ( 6.179eV) + 0.2057245E+00 ( 5.598eV) + 0.2019802E+00 ( 5.496eV) + 0.1883765E+00 ( 5.126eV) + 0.1727410E+00 ( 4.701eV) + 0.1586259E+00 ( 4.316eV) + 0.1358720E+00 ( 3.697eV) + -0.7308511E-01 ( -1.989eV) + -0.7747348E-01 ( -2.108eV) + -0.1294249E+00 ( -3.522eV) + -0.1512339E+00 ( -4.115eV) + -0.1520285E+00 ( -4.137eV) + -0.1760808E+00 ( -4.791eV) + -0.1819281E+00 ( -4.951eV) + -0.2467718E+00 ( -6.715eV) + -0.2515852E+00 ( -6.846eV) + -0.2813059E+00 ( -7.655eV) + -0.3034103E+00 ( -8.256eV) + -0.4065688E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066576E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00046 -0.00511 0.00994 ) + 2 Si ( -0.00046 0.00511 -0.00994 ) + 3 Si ( 0.00244 0.00558 -0.00575 ) + 4 Si ( -0.00244 -0.00558 0.00575 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01098 0.00271 -0.00091 ) + 7 Mg ( 0.01098 -0.00271 0.00091 ) + 8 O ( 0.01595 0.00171 0.00643 ) + 9 O ( -0.01595 -0.00171 -0.00643 ) + 10 O ( 0.00831 -0.00029 0.00138 ) + 11 O ( -0.00831 0.00029 -0.00138 ) + 12 O ( 0.00252 -0.02021 -0.00799 ) + 13 O ( -0.00252 0.02021 0.00799 ) + 14 O ( 0.00315 -0.00290 0.02105 ) + 15 O ( -0.00315 0.00290 -0.02105 ) + 16 O ( -0.04067 -0.02003 0.02468 ) + 17 O ( 0.04067 0.02003 -0.02468 ) + 18 O ( 0.00827 0.00396 -0.01659 ) + 19 O ( -0.00827 -0.00396 0.01659 ) + 20 H ( 0.00350 0.01075 -0.00509 ) + 21 H ( -0.00350 -0.01075 0.00509 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980924E-01 + |F|/nion = 0.467107E-02 + max|Fatom|= 0.516186E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04679 0.03323 -0.03097 ) + ( 0.04891 0.02092 -0.02487 ) + ( -0.02568 -0.01944 0.07781 ) + =================================================== + |S| = 0.12162E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04110 + dE/db = 0.02060 + dE/dc = 0.08114 + dE/dalpha = 0.25877 + dE/dbeta = 0.20953 + dE/dgamma = -0.33503 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224754E+00 + main loop : 0.578803E+01 + epilogue : 0.375030E-01 + total : 0.605029E+01 + cputime/step: 0.144701E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.348577E-01 0.871444E-02 + dot products : 0.496951E+00 0.124238E+00 + geodesic : 0.468190E-01 0.117047E-01 + ffm_dgemm : 0.140610E-01 0.351524E-02 + fmf_dgemm : 0.429168E-01 0.107292E-01 + m_diagonalize : 0.243497E-02 0.608742E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.142050E-01 0.355124E-02 + local pseudopotentials : 0.453353E-02 0.113338E-02 + non-local pseudopotentials : 0.745692E+00 0.186423E+00 + hartree potentials : 0.680685E-03 0.170171E-03 + ion-ion interaction : 0.124395E+01 0.310987E+00 + structure factors : 0.335855E-01 0.839639E-02 + phase factors : 0.627041E-04 0.156760E-04 + masking and packing : 0.475280E-01 0.118820E-01 + queue fft : 0.198151E+00 0.495378E-01 + queue fft (serial) : 0.101326E+00 0.253315E-01 + queue fft (message passing): 0.784864E-01 0.196216E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:38 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 121 -208.90665760 -6.3D-03 0.29841 0.10501 0.00055 0.00352 9862.9 + ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99978765020945 48.00000000000000 2.1234979055151371E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.548 -0.294 0.857 > + a2=< -0.087 10.945 0.045 > + a3=< -1.288 0.013 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.610 b= 10.945 c= 10.042 + alpha= 89.634 beta= 89.918 gamma= 92.966 + omega= 725.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62491786 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088930218E+03 -0.81636E-05 0.50694E-03 + 20 -0.2088930364E+03 -0.10187E-06 0.59818E-06 + 30 -0.2088930366E+03 -0.21492E-08 0.65736E-08 + 40 -0.2088930366E+03 -0.92514E-09 0.18738E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088930366E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2269040645E+02 ( 0.47272E+00/electron) + hartree energy : 0.4595106708E+02 ( 0.95731E+00/electron) + exc-corr energy : -0.5262557059E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010626405E+03 ( -0.95744E+01/ion) + + kinetic (planewave) : 0.1484684854E+03 ( 0.30931E+01/electron) + V_local (planewave) : -0.1454111166E+03 ( -0.30294E+01/electron) + V_nl (planewave) : -0.4213261411E+01 ( -0.87776E-01/electron) + V_Coul (planewave) : 0.9190213416E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6805583511E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8471702167E+00 + + orbital energies: + 0.6154026E+00 ( 16.746eV) + 0.5965512E+00 ( 16.233eV) + 0.5796475E+00 ( 15.773eV) + 0.5688878E+00 ( 15.480eV) + 0.5573009E+00 ( 15.165eV) + 0.5367730E+00 ( 14.606eV) + 0.5259326E+00 ( 14.311eV) + 0.5220310E+00 ( 14.205eV) + 0.4964810E+00 ( 13.510eV) + 0.4888934E+00 ( 13.304eV) + 0.4735180E+00 ( 12.885eV) + 0.4587397E+00 ( 12.483eV) + 0.4547037E+00 ( 12.373eV) + 0.4355243E+00 ( 11.851eV) + 0.4295802E+00 ( 11.690eV) + 0.4170816E+00 ( 11.349eV) + 0.4116939E+00 ( 11.203eV) + 0.4008070E+00 ( 10.907eV) + 0.3852507E+00 ( 10.483eV) + 0.3600397E+00 ( 9.797eV) + 0.3583264E+00 ( 9.751eV) + 0.3384774E+00 ( 9.211eV) + 0.3285033E+00 ( 8.939eV) + 0.3179443E+00 ( 8.652eV) + 0.2981409E+00 ( 8.113eV) + 0.2981174E+00 ( 8.112eV) + 0.2840799E+00 ( 7.730eV) + 0.2789673E+00 ( 7.591eV) + 0.2531154E+00 ( 6.888eV) + 0.2278443E+00 ( 6.200eV) + 0.2063594E+00 ( 5.615eV) + 0.2026383E+00 ( 5.514eV) + 0.1893059E+00 ( 5.151eV) + 0.1737051E+00 ( 4.727eV) + 0.1598912E+00 ( 4.351eV) + 0.1366733E+00 ( 3.719eV) + -0.7196605E-01 ( -1.958eV) + -0.7640973E-01 ( -2.079eV) + -0.1282017E+00 ( -3.489eV) + -0.1504516E+00 ( -4.094eV) + -0.1510012E+00 ( -4.109eV) + -0.1755658E+00 ( -4.777eV) + -0.1808924E+00 ( -4.922eV) + -0.2460250E+00 ( -6.695eV) + -0.2514269E+00 ( -6.842eV) + -0.2807120E+00 ( -7.639eV) + -0.3027419E+00 ( -8.238eV) + -0.4063322E+00 ( -11.057eV) + + Total PSPW energy : -0.2088930366E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309058E+01 + main loop : 0.120221E+02 + epilogue : 0.369079E-01 + total : 0.151495E+02 + cputime/step: 0.162460E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.924001E-01 0.124865E-02 + dot products : 0.250183E+01 0.338085E-01 + geodesic : 0.200575E+01 0.271048E-01 + ffm_dgemm : 0.399206E+00 0.539467E-02 + fmf_dgemm : 0.160624E+01 0.217060E-01 + m_diagonalize : 0.384409E-01 0.519472E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261925E+00 0.353952E-02 + local pseudopotentials : 0.638008E-03 0.862173E-05 + non-local pseudopotentials : 0.325080E+01 0.439297E-01 + hartree potentials : 0.116997E-01 0.158104E-03 + ion-ion interaction : 0.118332E+01 0.159908E-01 + structure factors : 0.997610E-01 0.134812E-02 + phase factors : 0.817776E-04 0.110510E-05 + masking and packing : 0.343672E+00 0.464422E-02 + queue fft : 0.345426E+01 0.466792E-01 + queue fft (serial) : 0.183508E+01 0.247984E-01 + queue fft (message passing): 0.131617E+01 0.177860E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:53 2011 <<< + Line search: + step= 1.00 grad=-3.4D-03 hess= 1.7D-02 energy= -208.893037 mode=bracket + new step= 0.10 predicted energy= -208.906827 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995836828673 48.00000000000001 4.1631713273204696E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.072 gamma= 92.757 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491961 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992643E+03 -0.64418E-05 0.43006E-03 + 20 -0.2088992762E+03 -0.84332E-07 0.50171E-06 + 30 -0.2088992764E+03 -0.17912E-08 0.55780E-08 + 40 -0.2088992764E+03 -0.90647E-09 0.15864E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992764E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260442872E+02 ( 0.47093E+00/electron) + hartree energy : 0.4595435095E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260706591E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009740268E+03 ( -0.95702E+01/ion) + + kinetic (planewave) : 0.1483913014E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454521266E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211709322E+01 ( -0.87744E-01/electron) + V_Coul (planewave) : 0.9190870190E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803173861E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476701228E+00 + + orbital energies: + 0.6144300E+00 ( 16.720eV) + 0.5949898E+00 ( 16.191eV) + 0.5785662E+00 ( 15.744eV) + 0.5675727E+00 ( 15.445eV) + 0.5564277E+00 ( 15.141eV) + 0.5360225E+00 ( 14.586eV) + 0.5247544E+00 ( 14.279eV) + 0.5208688E+00 ( 14.174eV) + 0.4952947E+00 ( 13.478eV) + 0.4877063E+00 ( 13.271eV) + 0.4719354E+00 ( 12.842eV) + 0.4570690E+00 ( 12.438eV) + 0.4538842E+00 ( 12.351eV) + 0.4341050E+00 ( 11.813eV) + 0.4292055E+00 ( 11.679eV) + 0.4157900E+00 ( 11.314eV) + 0.4110042E+00 ( 11.184eV) + 0.3995793E+00 ( 10.873eV) + 0.3842003E+00 ( 10.455eV) + 0.3590612E+00 ( 9.771eV) + 0.3570021E+00 ( 9.715eV) + 0.3377030E+00 ( 9.189eV) + 0.3278317E+00 ( 8.921eV) + 0.3165126E+00 ( 8.613eV) + 0.2977407E+00 ( 8.102eV) + 0.2975052E+00 ( 8.096eV) + 0.2833403E+00 ( 7.710eV) + 0.2784414E+00 ( 7.577eV) + 0.2528544E+00 ( 6.881eV) + 0.2271611E+00 ( 6.181eV) + 0.2057796E+00 ( 5.600eV) + 0.2021183E+00 ( 5.500eV) + 0.1885369E+00 ( 5.130eV) + 0.1728359E+00 ( 4.703eV) + 0.1588259E+00 ( 4.322eV) + 0.1360109E+00 ( 3.701eV) + -0.7302231E-01 ( -1.987eV) + -0.7742362E-01 ( -2.107eV) + -0.1293516E+00 ( -3.520eV) + -0.1512089E+00 ( -4.115eV) + -0.1519807E+00 ( -4.136eV) + -0.1760483E+00 ( -4.791eV) + -0.1818494E+00 ( -4.948eV) + -0.2467459E+00 ( -6.714eV) + -0.2516231E+00 ( -6.847eV) + -0.2812816E+00 ( -7.654eV) + -0.3033593E+00 ( -8.255eV) + -0.4065581E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992764E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306061E+01 + main loop : 0.117930E+02 + epilogue : 0.379090E-01 + total : 0.148915E+02 + cputime/step: 0.157240E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.921414E-01 0.122855E-02 + dot products : 0.232573E+01 0.310097E-01 + geodesic : 0.205447E+01 0.273930E-01 + ffm_dgemm : 0.390656E+00 0.520875E-02 + fmf_dgemm : 0.162977E+01 0.217303E-01 + m_diagonalize : 0.378239E-01 0.504319E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264611E+00 0.352815E-02 + local pseudopotentials : 0.581026E-03 0.774701E-05 + non-local pseudopotentials : 0.309187E+01 0.412249E-01 + hartree potentials : 0.114765E-01 0.153020E-03 + ion-ion interaction : 0.118083E+01 0.157445E-01 + structure factors : 0.965631E-01 0.128751E-02 + phase factors : 0.672340E-04 0.896454E-06 + masking and packing : 0.333503E+00 0.444671E-02 + queue fft : 0.341571E+01 0.455429E-01 + queue fft (serial) : 0.184882E+01 0.246509E-01 + queue fft (message passing): 0.127941E+01 0.170587E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.085 gamma= 92.740 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492044 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067418E+03 -0.21324E-06 0.14261E-04 + 20 -0.2089067422E+03 -0.25047E-08 0.10050E-07 + 30 -0.2089067422E+03 -0.78612E-09 0.61626E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067422E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259571694E+02 ( 0.47074E+00/electron) + hartree energy : 0.4596046771E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260688233E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009666477E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1484010803E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454748091E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4219951154E+01 ( -0.87916E-01/electron) + V_Coul (planewave) : 0.9192093542E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803153854E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477388649E+00 + + orbital energies: + 0.6143066E+00 ( 16.716eV) + 0.5947924E+00 ( 16.185eV) + 0.5785719E+00 ( 15.744eV) + 0.5674479E+00 ( 15.441eV) + 0.5562120E+00 ( 15.135eV) + 0.5354853E+00 ( 14.571eV) + 0.5245261E+00 ( 14.273eV) + 0.5207018E+00 ( 14.169eV) + 0.4951708E+00 ( 13.474eV) + 0.4877369E+00 ( 13.272eV) + 0.4719230E+00 ( 12.842eV) + 0.4569578E+00 ( 12.435eV) + 0.4537814E+00 ( 12.348eV) + 0.4339511E+00 ( 11.809eV) + 0.4292803E+00 ( 11.681eV) + 0.4155997E+00 ( 11.309eV) + 0.4108721E+00 ( 11.180eV) + 0.3995214E+00 ( 10.872eV) + 0.3841222E+00 ( 10.453eV) + 0.3589464E+00 ( 9.768eV) + 0.3568787E+00 ( 9.711eV) + 0.3375689E+00 ( 9.186eV) + 0.3278135E+00 ( 8.920eV) + 0.3163128E+00 ( 8.607eV) + 0.2974908E+00 ( 8.095eV) + 0.2974304E+00 ( 8.094eV) + 0.2831946E+00 ( 7.706eV) + 0.2784568E+00 ( 7.577eV) + 0.2528949E+00 ( 6.882eV) + 0.2270985E+00 ( 6.180eV) + 0.2057430E+00 ( 5.599eV) + 0.2019939E+00 ( 5.497eV) + 0.1883974E+00 ( 5.127eV) + 0.1727613E+00 ( 4.701eV) + 0.1586559E+00 ( 4.317eV) + 0.1358899E+00 ( 3.698eV) + -0.7305352E-01 ( -1.988eV) + -0.7744210E-01 ( -2.107eV) + -0.1293913E+00 ( -3.521eV) + -0.1512106E+00 ( -4.115eV) + -0.1519982E+00 ( -4.136eV) + -0.1760653E+00 ( -4.791eV) + -0.1818995E+00 ( -4.950eV) + -0.2467505E+00 ( -6.714eV) + -0.2515785E+00 ( -6.846eV) + -0.2812879E+00 ( -7.654eV) + -0.3033914E+00 ( -8.256eV) + -0.4065612E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067422E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304710E+01 + main loop : 0.839045E+01 + epilogue : 0.378611E-01 + total : 0.114754E+02 + cputime/step: 0.161355E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.650411E-01 0.125079E-02 + dot products : 0.163856E+01 0.315108E-01 + geodesic : 0.139312E+01 0.267907E-01 + ffm_dgemm : 0.282454E+00 0.543181E-02 + fmf_dgemm : 0.114810E+01 0.220789E-01 + m_diagonalize : 0.274181E-01 0.527272E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183558E+00 0.352997E-02 + local pseudopotentials : 0.594139E-03 0.114258E-04 + non-local pseudopotentials : 0.218693E+01 0.420564E-01 + hartree potentials : 0.834751E-02 0.160529E-03 + ion-ion interaction : 0.885175E+00 0.170226E-01 + structure factors : 0.714431E-01 0.137391E-02 + phase factors : 0.631809E-04 0.121502E-05 + masking and packing : 0.239971E+00 0.461483E-02 + queue fft : 0.239459E+01 0.460498E-01 + queue fft (serial) : 0.128660E+01 0.247422E-01 + queue fft (message passing): 0.899598E+00 0.173000E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:20 2011 <<< +warning: line search wanted E= -208.906827 found E= -208.899276 Backtracked to alpha= 0.02 + + -------- + Step 122 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06219312 5.24459513 3.33589696 + 2 Si 14.0000 4.11521959 5.44509141 7.50776959 + 3 Si 14.0000 1.09441352 9.73340101 4.38040959 + 4 Si 14.0000 4.08299919 0.95628553 6.46325696 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887831 7.61614119 8.96643928 + 7 Mg 12.0000 4.37853440 3.07354535 1.87722727 + 8 O 8.0000 1.00209418 8.18933494 1.87092511 + 9 O 8.0000 4.17531853 2.50035160 8.97274144 + 10 O 8.0000 3.57119226 6.66501556 4.34425134 + 11 O 8.0000 1.60622045 4.02467098 6.49941521 + 12 O 8.0000 1.60342127 4.40219195 0.47425249 + 13 O 8.0000 3.57399144 6.28749459 10.36941406 + 14 O 8.0000 1.71967550 1.35677269 2.72394777 + 15 O 8.0000 3.45773721 9.33291385 8.11971879 + 16 O 8.0000 4.50955832 10.30588370 3.95825473 + 17 O 8.0000 0.66785439 0.38380284 6.88541182 + 18 O 8.0000 -0.01930451 7.30363218 5.85540439 + 19 O 8.0000 5.19671722 3.38605436 4.98826216 + 20 H 1.0000 4.44190227 7.12034097 2.64150544 + 21 H 1.0000 0.73551044 3.56934557 8.20216111 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.085 gamma= 92.740 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:20 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.085 gamma= 92.740 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492044 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067422E+03 -0.31457E-09 0.27067E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067422E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259571726E+02 ( 0.47074E+00/electron) + hartree energy : 0.4596046802E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260688228E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009666477E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1484010802E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454748098E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4219950717E+01 ( -0.87916E-01/electron) + V_Coul (planewave) : 0.9192093603E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803153847E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477388626E+00 + + orbital energies: + 0.6143066E+00 ( 16.716eV) + 0.5947924E+00 ( 16.185eV) + 0.5785719E+00 ( 15.744eV) + 0.5674479E+00 ( 15.441eV) + 0.5562120E+00 ( 15.135eV) + 0.5354853E+00 ( 14.571eV) + 0.5245261E+00 ( 14.273eV) + 0.5207018E+00 ( 14.169eV) + 0.4951709E+00 ( 13.474eV) + 0.4877369E+00 ( 13.272eV) + 0.4719230E+00 ( 12.842eV) + 0.4569578E+00 ( 12.435eV) + 0.4537814E+00 ( 12.348eV) + 0.4339511E+00 ( 11.809eV) + 0.4292803E+00 ( 11.681eV) + 0.4155997E+00 ( 11.309eV) + 0.4108721E+00 ( 11.180eV) + 0.3995214E+00 ( 10.872eV) + 0.3841222E+00 ( 10.453eV) + 0.3589464E+00 ( 9.768eV) + 0.3568787E+00 ( 9.711eV) + 0.3375689E+00 ( 9.186eV) + 0.3278135E+00 ( 8.920eV) + 0.3163128E+00 ( 8.607eV) + 0.2974908E+00 ( 8.095eV) + 0.2974304E+00 ( 8.094eV) + 0.2831946E+00 ( 7.706eV) + 0.2784568E+00 ( 7.577eV) + 0.2528949E+00 ( 6.882eV) + 0.2270986E+00 ( 6.180eV) + 0.2057430E+00 ( 5.599eV) + 0.2019939E+00 ( 5.497eV) + 0.1883974E+00 ( 5.127eV) + 0.1727613E+00 ( 4.701eV) + 0.1586559E+00 ( 4.317eV) + 0.1358900E+00 ( 3.698eV) + -0.7305354E-01 ( -1.988eV) + -0.7744212E-01 ( -2.107eV) + -0.1293913E+00 ( -3.521eV) + -0.1512106E+00 ( -4.115eV) + -0.1519982E+00 ( -4.136eV) + -0.1760653E+00 ( -4.791eV) + -0.1818994E+00 ( -4.950eV) + -0.2467505E+00 ( -6.714eV) + -0.2515785E+00 ( -6.846eV) + -0.2812879E+00 ( -7.654eV) + -0.3033914E+00 ( -8.256eV) + -0.4065611E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067422E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00049 -0.00510 0.00990 ) + 2 Si ( -0.00049 0.00510 -0.00990 ) + 3 Si ( 0.00243 0.00559 -0.00579 ) + 4 Si ( -0.00243 -0.00559 0.00579 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00268 -0.00092 ) + 7 Mg ( 0.01101 -0.00268 0.00092 ) + 8 O ( 0.01597 0.00176 0.00646 ) + 9 O ( -0.01597 -0.00176 -0.00646 ) + 10 O ( 0.00837 -0.00029 0.00134 ) + 11 O ( -0.00837 0.00029 -0.00134 ) + 12 O ( 0.00245 -0.02021 -0.00797 ) + 13 O ( -0.00245 0.02021 0.00797 ) + 14 O ( 0.00316 -0.00295 0.02103 ) + 15 O ( -0.00316 0.00295 -0.02103 ) + 16 O ( -0.04069 -0.01998 0.02467 ) + 17 O ( 0.04069 0.01998 -0.02467 ) + 18 O ( 0.00827 0.00393 -0.01655 ) + 19 O ( -0.00827 -0.00393 0.01655 ) + 20 H ( 0.00351 0.01075 -0.00509 ) + 21 H ( -0.00351 -0.01075 0.00509 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980870E-01 + |F|/nion = 0.467081E-02 + max|Fatom|= 0.516153E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04656 0.03307 -0.03086 ) + ( 0.04866 0.02077 -0.02479 ) + ( -0.02555 -0.01939 0.07774 ) + =================================================== + |S| = 0.12124E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04089 + dE/db = 0.02045 + dE/dc = 0.08106 + dE/dalpha = 0.25801 + dE/dbeta = 0.20849 + dE/dgamma = -0.33339 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223427E+00 + main loop : 0.569123E+01 + epilogue : 0.367420E-01 + total : 0.595140E+01 + cputime/step: 0.142281E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.330870E-01 0.827175E-02 + dot products : 0.369553E+00 0.923883E-01 + geodesic : 0.433581E-01 0.108395E-01 + ffm_dgemm : 0.133426E-01 0.333565E-02 + fmf_dgemm : 0.399063E-01 0.997657E-02 + m_diagonalize : 0.231481E-02 0.578701E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140982E-01 0.352454E-02 + local pseudopotentials : 0.438380E-02 0.109595E-02 + non-local pseudopotentials : 0.594040E+00 0.148510E+00 + hartree potentials : 0.626326E-03 0.156581E-03 + ion-ion interaction : 0.123869E+01 0.309674E+00 + structure factors : 0.320942E-01 0.802356E-02 + phase factors : 0.600815E-04 0.150204E-04 + masking and packing : 0.439188E-01 0.109797E-01 + queue fft : 0.176284E+00 0.440710E-01 + queue fft (serial) : 0.983946E-01 0.245987E-01 + queue fft (message passing): 0.632608E-01 0.158152E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:26 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 122 -208.90674225 -8.5D-05 0.29837 0.10495 0.00010 0.00059 9910.4 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982883471523 48.00000000000000 1.7116528476890380E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.547 -0.301 0.858 > + a2=< -0.087 10.944 0.045 > + a3=< -1.287 0.014 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.026 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.610 b= 10.944 c= 10.042 + alpha= 89.628 beta= 89.901 gamma= 93.031 + omega= 725.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62492561 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088962122E+03 -0.10642E-04 0.66830E-03 + 20 -0.2088962312E+03 -0.13145E-06 0.78282E-06 + 30 -0.2088962314E+03 -0.28479E-08 0.81457E-08 + 40 -0.2088962314E+03 -0.77577E-09 0.38069E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088962314E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2269654192E+02 ( 0.47284E+00/electron) + hartree energy : 0.4595504047E+02 ( 0.95740E+00/electron) + exc-corr energy : -0.5262856927E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010689453E+03 ( -0.95747E+01/ion) + + kinetic (planewave) : 0.1484884397E+03 ( 0.30935E+01/electron) + V_local (planewave) : -0.1454220156E+03 ( -0.30296E+01/electron) + V_nl (planewave) : -0.4220181411E+01 ( -0.87920E-01/electron) + V_Coul (planewave) : 0.9191008094E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6805978171E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8471494349E+00 + + orbital energies: + 0.6154913E+00 ( 16.749eV) + 0.5966861E+00 ( 16.237eV) + 0.5796282E+00 ( 15.773eV) + 0.5688963E+00 ( 15.481eV) + 0.5573331E+00 ( 15.166eV) + 0.5367898E+00 ( 14.607eV) + 0.5259813E+00 ( 14.313eV) + 0.5222029E+00 ( 14.210eV) + 0.4966265E+00 ( 13.514eV) + 0.4890621E+00 ( 13.308eV) + 0.4736167E+00 ( 12.888eV) + 0.4587276E+00 ( 12.483eV) + 0.4547051E+00 ( 12.373eV) + 0.4356438E+00 ( 11.855eV) + 0.4294859E+00 ( 11.687eV) + 0.4172952E+00 ( 11.355eV) + 0.4115691E+00 ( 11.199eV) + 0.4009080E+00 ( 10.909eV) + 0.3853137E+00 ( 10.485eV) + 0.3601282E+00 ( 9.800eV) + 0.3584824E+00 ( 9.755eV) + 0.3384493E+00 ( 9.210eV) + 0.3285602E+00 ( 8.941eV) + 0.3180513E+00 ( 8.655eV) + 0.2981678E+00 ( 8.114eV) + 0.2981519E+00 ( 8.113eV) + 0.2841170E+00 ( 7.731eV) + 0.2789550E+00 ( 7.591eV) + 0.2531277E+00 ( 6.888eV) + 0.2278971E+00 ( 6.201eV) + 0.2064181E+00 ( 5.617eV) + 0.2027074E+00 ( 5.516eV) + 0.1893724E+00 ( 5.153eV) + 0.1737399E+00 ( 4.728eV) + 0.1600060E+00 ( 4.354eV) + 0.1367691E+00 ( 3.722eV) + -0.7185956E-01 ( -1.955eV) + -0.7629036E-01 ( -2.076eV) + -0.1280780E+00 ( -3.485eV) + -0.1504091E+00 ( -4.093eV) + -0.1508929E+00 ( -4.106eV) + -0.1755534E+00 ( -4.777eV) + -0.1807197E+00 ( -4.918eV) + -0.2459664E+00 ( -6.693eV) + -0.2514326E+00 ( -6.842eV) + -0.2806311E+00 ( -7.636eV) + -0.3026673E+00 ( -8.236eV) + -0.4062919E+00 ( -11.056eV) + + Total PSPW energy : -0.2088962314E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306716E+01 + main loop : 0.123517E+02 + epilogue : 0.373759E-01 + total : 0.154563E+02 + cputime/step: 0.160412E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.954757E-01 0.123994E-02 + dot products : 0.245516E+01 0.318852E-01 + geodesic : 0.211535E+01 0.274720E-01 + ffm_dgemm : 0.404205E+00 0.524942E-02 + fmf_dgemm : 0.170860E+01 0.221897E-01 + m_diagonalize : 0.392022E-01 0.509120E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271209E+00 0.352219E-02 + local pseudopotentials : 0.555992E-03 0.722068E-05 + non-local pseudopotentials : 0.327908E+01 0.425855E-01 + hartree potentials : 0.123937E-01 0.160957E-03 + ion-ion interaction : 0.118005E+01 0.153253E-01 + structure factors : 0.994384E-01 0.129141E-02 + phase factors : 0.658035E-04 0.854591E-06 + masking and packing : 0.347084E+00 0.450759E-02 + queue fft : 0.359488E+01 0.466867E-01 + queue fft (serial) : 0.191413E+01 0.248588E-01 + queue fft (message passing): 0.137540E+01 0.178623E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:41 2011 <<< + Line search: + step= 1.00 grad=-3.9D-03 hess= 1.4D-02 energy= -208.896231 mode=bracket + new step= 0.14 predicted energy= -208.907009 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995809764512 47.99999999999999 4.1902354880107850E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.846 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.691 beta= 90.060 gamma= 92.779 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491947 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945677E+03 -0.71369E-05 0.51492E-03 + 20 -0.2088945808E+03 -0.94641E-07 0.55110E-06 + 30 -0.2088945810E+03 -0.19943E-08 0.59208E-08 + 40 -0.2088945810E+03 -0.88257E-09 0.16975E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945810E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261145165E+02 ( 0.47107E+00/electron) + hartree energy : 0.4595032227E+02 ( 0.95730E+00/electron) + exc-corr energy : -0.5260774075E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009805679E+03 ( -0.95705E+01/ion) + + kinetic (planewave) : 0.1483865713E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454376505E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4205515411E+01 ( -0.87615E-01/electron) + V_Coul (planewave) : 0.9190064454E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6803259822E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476179384E+00 + + orbital energies: + 0.6144179E+00 ( 16.719eV) + 0.5950444E+00 ( 16.192eV) + 0.5785960E+00 ( 15.745eV) + 0.5677063E+00 ( 15.448eV) + 0.5564860E+00 ( 15.143eV) + 0.5363213E+00 ( 14.594eV) + 0.5250075E+00 ( 14.286eV) + 0.5210258E+00 ( 14.178eV) + 0.4954018E+00 ( 13.481eV) + 0.4877165E+00 ( 13.272eV) + 0.4721423E+00 ( 12.848eV) + 0.4572444E+00 ( 12.442eV) + 0.4539451E+00 ( 12.353eV) + 0.4342565E+00 ( 11.817eV) + 0.4292250E+00 ( 11.680eV) + 0.4159069E+00 ( 11.317eV) + 0.4110269E+00 ( 11.185eV) + 0.3996771E+00 ( 10.876eV) + 0.3842720E+00 ( 10.457eV) + 0.3592166E+00 ( 9.775eV) + 0.3571446E+00 ( 9.718eV) + 0.3378637E+00 ( 9.194eV) + 0.3278031E+00 ( 8.920eV) + 0.3166448E+00 ( 8.616eV) + 0.2978314E+00 ( 8.104eV) + 0.2975411E+00 ( 8.097eV) + 0.2833936E+00 ( 7.712eV) + 0.2784868E+00 ( 7.578eV) + 0.2528377E+00 ( 6.880eV) + 0.2272544E+00 ( 6.184eV) + 0.2057953E+00 ( 5.600eV) + 0.2022220E+00 ( 5.503eV) + 0.1885596E+00 ( 5.131eV) + 0.1729739E+00 ( 4.707eV) + 0.1588694E+00 ( 4.323eV) + 0.1360684E+00 ( 3.703eV) + -0.7296731E-01 ( -1.986eV) + -0.7737599E-01 ( -2.106eV) + -0.1292888E+00 ( -3.518eV) + -0.1512012E+00 ( -4.114eV) + -0.1519558E+00 ( -4.135eV) + -0.1760619E+00 ( -4.791eV) + -0.1818077E+00 ( -4.947eV) + -0.2467174E+00 ( -6.714eV) + -0.2516324E+00 ( -6.847eV) + -0.2812626E+00 ( -7.654eV) + -0.3033519E+00 ( -8.255eV) + -0.4065770E+00 ( -11.064eV) + + Total PSPW energy : -0.2088945810E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305673E+01 + main loop : 0.121286E+02 + epilogue : 0.378690E-01 + total : 0.152232E+02 + cputime/step: 0.166146E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.902419E-01 0.123619E-02 + dot products : 0.248429E+01 0.340314E-01 + geodesic : 0.211073E+01 0.289140E-01 + ffm_dgemm : 0.402729E+00 0.551684E-02 + fmf_dgemm : 0.172359E+01 0.236108E-01 + m_diagonalize : 0.381718E-01 0.522901E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257198E+00 0.352326E-02 + local pseudopotentials : 0.622034E-03 0.852101E-05 + non-local pseudopotentials : 0.331538E+01 0.454161E-01 + hartree potentials : 0.119405E-01 0.163568E-03 + ion-ion interaction : 0.117969E+01 0.161602E-01 + structure factors : 0.973024E-01 0.133291E-02 + phase factors : 0.669956E-04 0.917748E-06 + masking and packing : 0.346369E+00 0.474478E-02 + queue fft : 0.341192E+01 0.467386E-01 + queue fft (serial) : 0.181189E+01 0.248204E-01 + queue fft (message passing): 0.131067E+01 0.179544E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.750 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492015 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991535E+03 -0.24578E-06 0.12125E-04 + 20 -0.2088991540E+03 -0.29464E-08 0.12688E-07 + 30 -0.2088991540E+03 -0.81533E-09 0.62959E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991540E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260071246E+02 ( 0.47085E+00/electron) + hartree energy : 0.4595415079E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260621041E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009701284E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483869571E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454529949E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210928217E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9190830159E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803062314E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476907075E+00 + + orbital energies: + 0.6143829E+00 ( 16.718eV) + 0.5949246E+00 ( 16.189eV) + 0.5785185E+00 ( 15.742eV) + 0.5675154E+00 ( 15.443eV) + 0.5563868E+00 ( 15.140eV) + 0.5359945E+00 ( 14.585eV) + 0.5247130E+00 ( 14.278eV) + 0.5208233E+00 ( 14.172eV) + 0.4952398E+00 ( 13.476eV) + 0.4876557E+00 ( 13.270eV) + 0.4718833E+00 ( 12.841eV) + 0.4570078E+00 ( 12.436eV) + 0.4538430E+00 ( 12.350eV) + 0.4340474E+00 ( 11.811eV) + 0.4291841E+00 ( 11.679eV) + 0.4157368E+00 ( 11.313eV) + 0.4109769E+00 ( 11.183eV) + 0.3995295E+00 ( 10.872eV) + 0.3841535E+00 ( 10.453eV) + 0.3590222E+00 ( 9.770eV) + 0.3569466E+00 ( 9.713eV) + 0.3376771E+00 ( 9.189eV) + 0.3278040E+00 ( 8.920eV) + 0.3164582E+00 ( 8.611eV) + 0.2977219E+00 ( 8.101eV) + 0.2974746E+00 ( 8.095eV) + 0.2833076E+00 ( 7.709eV) + 0.2784158E+00 ( 7.576eV) + 0.2528385E+00 ( 6.880eV) + 0.2271323E+00 ( 6.181eV) + 0.2057501E+00 ( 5.599eV) + 0.2020963E+00 ( 5.499eV) + 0.1885038E+00 ( 5.129eV) + 0.1728037E+00 ( 4.702eV) + 0.1587798E+00 ( 4.321eV) + 0.1359836E+00 ( 3.700eV) + -0.7307266E-01 ( -1.988eV) + -0.7747324E-01 ( -2.108eV) + -0.1294045E+00 ( -3.521eV) + -0.1512476E+00 ( -4.116eV) + -0.1520289E+00 ( -4.137eV) + -0.1760743E+00 ( -4.791eV) + -0.1818925E+00 ( -4.950eV) + -0.2467797E+00 ( -6.715eV) + -0.2516344E+00 ( -6.847eV) + -0.2813100E+00 ( -7.655eV) + -0.3033892E+00 ( -8.256eV) + -0.4065700E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991540E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304488E+01 + main loop : 0.852116E+01 + epilogue : 0.393560E-01 + total : 0.116054E+02 + cputime/step: 0.163868E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.652227E-01 0.125428E-02 + dot products : 0.172633E+01 0.331986E-01 + geodesic : 0.153848E+01 0.295861E-01 + ffm_dgemm : 0.284761E+00 0.547617E-02 + fmf_dgemm : 0.116485E+01 0.224010E-01 + m_diagonalize : 0.276272E-01 0.531293E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183544E+00 0.352969E-02 + local pseudopotentials : 0.591040E-03 0.113661E-04 + non-local pseudopotentials : 0.222041E+01 0.427002E-01 + hartree potentials : 0.810385E-02 0.155843E-03 + ion-ion interaction : 0.884716E+00 0.170138E-01 + structure factors : 0.710275E-01 0.136591E-02 + phase factors : 0.691414E-04 0.132964E-05 + masking and packing : 0.244662E+00 0.470504E-02 + queue fft : 0.239258E+01 0.460111E-01 + queue fft (serial) : 0.128381E+01 0.246887E-01 + queue fft (message passing): 0.904926E+00 0.174024E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.843 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.091 gamma= 92.730 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492077 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066082E+03 -0.22042E-06 0.14449E-04 + 20 -0.2089066086E+03 -0.25634E-08 0.10667E-07 + 30 -0.2089066086E+03 -0.93209E-09 0.62532E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066086E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259238366E+02 ( 0.47067E+00/electron) + hartree energy : 0.4596022913E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260605442E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009631666E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483968983E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454753016E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4219213444E+01 ( -0.87900E-01/electron) + V_Coul (planewave) : 0.9192045826E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803045784E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477570359E+00 + + orbital energies: + 0.6142653E+00 ( 16.715eV) + 0.5947329E+00 ( 16.184eV) + 0.5785313E+00 ( 15.743eV) + 0.5673981E+00 ( 15.440eV) + 0.5561778E+00 ( 15.134eV) + 0.5354630E+00 ( 14.571eV) + 0.5244871E+00 ( 14.272eV) + 0.5206569E+00 ( 14.168eV) + 0.4951195E+00 ( 13.473eV) + 0.4876869E+00 ( 13.271eV) + 0.4718742E+00 ( 12.840eV) + 0.4569019E+00 ( 12.433eV) + 0.4537502E+00 ( 12.347eV) + 0.4338953E+00 ( 11.807eV) + 0.4292699E+00 ( 11.681eV) + 0.4155453E+00 ( 11.308eV) + 0.4108515E+00 ( 11.180eV) + 0.3994737E+00 ( 10.870eV) + 0.3840810E+00 ( 10.451eV) + 0.3589095E+00 ( 9.767eV) + 0.3568255E+00 ( 9.710eV) + 0.3375474E+00 ( 9.185eV) + 0.3277888E+00 ( 8.920eV) + 0.3162615E+00 ( 8.606eV) + 0.2974760E+00 ( 8.095eV) + 0.2974046E+00 ( 8.093eV) + 0.2831645E+00 ( 7.705eV) + 0.2784373E+00 ( 7.577eV) + 0.2528825E+00 ( 6.881eV) + 0.2270722E+00 ( 6.179eV) + 0.2057172E+00 ( 5.598eV) + 0.2019742E+00 ( 5.496eV) + 0.1883682E+00 ( 5.126eV) + 0.1727321E+00 ( 4.700eV) + 0.1586120E+00 ( 4.316eV) + 0.1358632E+00 ( 3.697eV) + -0.7309779E-01 ( -1.989eV) + -0.7748676E-01 ( -2.109eV) + -0.1294391E+00 ( -3.522eV) + -0.1512418E+00 ( -4.116eV) + -0.1520411E+00 ( -4.137eV) + -0.1760857E+00 ( -4.792eV) + -0.1819428E+00 ( -4.951eV) + -0.2467801E+00 ( -6.715eV) + -0.2515867E+00 ( -6.846eV) + -0.2813140E+00 ( -7.655eV) + -0.3034186E+00 ( -8.257eV) + -0.4065722E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066086E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304493E+01 + main loop : 0.895805E+01 + epilogue : 0.366940E-01 + total : 0.120397E+02 + cputime/step: 0.172270E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.654213E-01 0.125810E-02 + dot products : 0.195549E+01 0.376056E-01 + geodesic : 0.158354E+01 0.304527E-01 + ffm_dgemm : 0.290110E+00 0.557904E-02 + fmf_dgemm : 0.116902E+01 0.224811E-01 + m_diagonalize : 0.274467E-01 0.527822E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183388E+00 0.352668E-02 + local pseudopotentials : 0.597954E-03 0.114991E-04 + non-local pseudopotentials : 0.243766E+01 0.468782E-01 + hartree potentials : 0.874329E-02 0.168140E-03 + ion-ion interaction : 0.884931E+00 0.170179E-01 + structure factors : 0.744967E-01 0.143263E-02 + phase factors : 0.600815E-04 0.115541E-05 + masking and packing : 0.251415E+00 0.483490E-02 + queue fft : 0.245522E+01 0.472158E-01 + queue fft (serial) : 0.129338E+01 0.248727E-01 + queue fft (message passing): 0.943576E+00 0.181457E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995449651278 48.00000000000001 4.5503487221765226E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.750 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492015 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991548E+03 -0.19184E-06 0.14043E-04 + 20 -0.2088991552E+03 -0.20569E-08 0.82846E-08 + 30 -0.2088991552E+03 -0.92174E-09 0.26925E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991552E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260071070E+02 ( 0.47085E+00/electron) + hartree energy : 0.4595403994E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260620788E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009702376E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483869469E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454527797E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210916917E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9190807989E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803061953E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476907089E+00 + + orbital energies: + 0.6143835E+00 ( 16.718eV) + 0.5949239E+00 ( 16.189eV) + 0.5785177E+00 ( 15.742eV) + 0.5675152E+00 ( 15.443eV) + 0.5563866E+00 ( 15.140eV) + 0.5359946E+00 ( 14.585eV) + 0.5247120E+00 ( 14.278eV) + 0.5208247E+00 ( 14.172eV) + 0.4952389E+00 ( 13.476eV) + 0.4876558E+00 ( 13.270eV) + 0.4718840E+00 ( 12.841eV) + 0.4570075E+00 ( 12.436eV) + 0.4538422E+00 ( 12.350eV) + 0.4340482E+00 ( 11.811eV) + 0.4291848E+00 ( 11.679eV) + 0.4157359E+00 ( 11.313eV) + 0.4109767E+00 ( 11.183eV) + 0.3995297E+00 ( 10.872eV) + 0.3841540E+00 ( 10.453eV) + 0.3590220E+00 ( 9.770eV) + 0.3569449E+00 ( 9.713eV) + 0.3376780E+00 ( 9.189eV) + 0.3278047E+00 ( 8.920eV) + 0.3164577E+00 ( 8.611eV) + 0.2977216E+00 ( 8.101eV) + 0.2974742E+00 ( 8.095eV) + 0.2833090E+00 ( 7.709eV) + 0.2784166E+00 ( 7.576eV) + 0.2528382E+00 ( 6.880eV) + 0.2271324E+00 ( 6.181eV) + 0.2057493E+00 ( 5.599eV) + 0.2020963E+00 ( 5.499eV) + 0.1885031E+00 ( 5.129eV) + 0.1728052E+00 ( 4.702eV) + 0.1587784E+00 ( 4.321eV) + 0.1359827E+00 ( 3.700eV) + -0.7307375E-01 ( -1.988eV) + -0.7747309E-01 ( -2.108eV) + -0.1294028E+00 ( -3.521eV) + -0.1512481E+00 ( -4.116eV) + -0.1520281E+00 ( -4.137eV) + -0.1760728E+00 ( -4.791eV) + -0.1818928E+00 ( -4.950eV) + -0.2467803E+00 ( -6.715eV) + -0.2516344E+00 ( -6.847eV) + -0.2813104E+00 ( -7.655eV) + -0.3033887E+00 ( -8.256eV) + -0.4065697E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991552E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305766E+01 + main loop : 0.788144E+01 + epilogue : 0.372190E-01 + total : 0.109763E+02 + cputime/step: 0.157629E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.619745E-01 0.123949E-02 + dot products : 0.151469E+01 0.302937E-01 + geodesic : 0.131577E+01 0.263154E-01 + ffm_dgemm : 0.266558E+00 0.533116E-02 + fmf_dgemm : 0.108759E+01 0.217518E-01 + m_diagonalize : 0.263567E-01 0.527134E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176378E+00 0.352755E-02 + local pseudopotentials : 0.593185E-03 0.118637E-04 + non-local pseudopotentials : 0.205728E+01 0.411456E-01 + hartree potentials : 0.745225E-02 0.149045E-03 + ion-ion interaction : 0.884933E+00 0.176987E-01 + structure factors : 0.681458E-01 0.136292E-02 + phase factors : 0.689030E-04 0.137806E-05 + masking and packing : 0.223638E+00 0.447276E-02 + queue fft : 0.224305E+01 0.448610E-01 + queue fft (serial) : 0.122882E+01 0.245765E-01 + queue fft (message passing): 0.828664E+00 0.165733E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:31 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.750 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492015 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991575E+03 -0.25199E-09 0.55437E-07 + 20 -0.2088991575E+03 -0.17228E-09 0.12393E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991575E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260071327E+02 ( 0.47085E+00/electron) + hartree energy : 0.4595382610E+02 ( 0.95737E+00/electron) + exc-corr energy : -0.5260620618E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009704559E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483869591E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454523548E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210925836E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9190765219E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6803061737E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476907040E+00 + + orbital energies: + 0.6143848E+00 ( 16.718eV) + 0.5949226E+00 ( 16.189eV) + 0.5785167E+00 ( 15.742eV) + 0.5675150E+00 ( 15.443eV) + 0.5563861E+00 ( 15.140eV) + 0.5359944E+00 ( 14.585eV) + 0.5247099E+00 ( 14.278eV) + 0.5208281E+00 ( 14.173eV) + 0.4952372E+00 ( 13.476eV) + 0.4876568E+00 ( 13.270eV) + 0.4718852E+00 ( 12.841eV) + 0.4570072E+00 ( 12.436eV) + 0.4538410E+00 ( 12.350eV) + 0.4340491E+00 ( 11.811eV) + 0.4291856E+00 ( 11.679eV) + 0.4157344E+00 ( 11.313eV) + 0.4109768E+00 ( 11.183eV) + 0.3995307E+00 ( 10.872eV) + 0.3841554E+00 ( 10.453eV) + 0.3590215E+00 ( 9.770eV) + 0.3569420E+00 ( 9.713eV) + 0.3376801E+00 ( 9.189eV) + 0.3278062E+00 ( 8.920eV) + 0.3164568E+00 ( 8.611eV) + 0.2977199E+00 ( 8.101eV) + 0.2974737E+00 ( 8.095eV) + 0.2833114E+00 ( 7.709eV) + 0.2784180E+00 ( 7.576eV) + 0.2528379E+00 ( 6.880eV) + 0.2271325E+00 ( 6.181eV) + 0.2057480E+00 ( 5.599eV) + 0.2020951E+00 ( 5.499eV) + 0.1885020E+00 ( 5.129eV) + 0.1728080E+00 ( 4.702eV) + 0.1587759E+00 ( 4.321eV) + 0.1359807E+00 ( 3.700eV) + -0.7307567E-01 ( -1.989eV) + -0.7747257E-01 ( -2.108eV) + -0.1293990E+00 ( -3.521eV) + -0.1512488E+00 ( -4.116eV) + -0.1520269E+00 ( -4.137eV) + -0.1760693E+00 ( -4.791eV) + -0.1818936E+00 ( -4.950eV) + -0.2467810E+00 ( -6.715eV) + -0.2516341E+00 ( -6.847eV) + -0.2813122E+00 ( -7.655eV) + -0.3033878E+00 ( -8.256eV) + -0.4065690E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991575E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223205E+00 + main loop : 0.467568E+01 + epilogue : 0.379190E-01 + total : 0.493680E+01 + cputime/step: 0.166989E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.361576E-01 0.129134E-02 + dot products : 0.887789E+00 0.317068E-01 + geodesic : 0.734982E+00 0.262494E-01 + ffm_dgemm : 0.136132E+00 0.486187E-02 + fmf_dgemm : 0.570029E+00 0.203582E-01 + m_diagonalize : 0.134244E-01 0.479443E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.988758E-01 0.353128E-02 + local pseudopotentials : 0.598192E-03 0.213640E-04 + non-local pseudopotentials : 0.121087E+01 0.432455E-01 + hartree potentials : 0.429082E-02 0.153244E-03 + ion-ion interaction : 0.589804E+00 0.210644E-01 + structure factors : 0.434909E-01 0.155325E-02 + phase factors : 0.717640E-04 0.256300E-05 + masking and packing : 0.134577E+00 0.480631E-02 + queue fft : 0.129941E+01 0.464075E-01 + queue fft (serial) : 0.691970E+00 0.247132E-01 + queue fft (message passing): 0.494619E+00 0.176650E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:36 2011 <<< +warning: line search wanted E= -208.907009 found E= -208.894581 Giving up search, set alpha= 0.02 + + -------- + Step 123 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06217837 5.24441728 3.33601594 + 2 Si 14.0000 4.11515475 5.44471325 7.50796611 + 3 Si 14.0000 1.09438306 9.73317323 4.38052565 + 4 Si 14.0000 4.08295007 0.95595731 6.46345640 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79889617 7.61597850 8.96655967 + 7 Mg 12.0000 4.37843696 3.07315203 1.87742239 + 8 O 8.0000 1.00203700 8.18910571 1.87102765 + 9 O 8.0000 4.17529612 2.50002483 8.97295441 + 10 O 8.0000 3.57110042 6.66462067 4.34445267 + 11 O 8.0000 1.60623271 4.02450986 6.49952938 + 12 O 8.0000 1.60338172 4.40197611 0.47436582 + 13 O 8.0000 3.57395141 6.28715442 10.36961623 + 14 O 8.0000 1.71963394 1.35665581 2.72406594 + 15 O 8.0000 3.45769918 9.33247472 8.11991611 + 16 O 8.0000 4.50935135 10.30533805 3.95852126 + 17 O 8.0000 0.66798177 0.38379249 6.88546079 + 18 O 8.0000 -0.01925134 7.30354728 5.85546387 + 19 O 8.0000 5.19658446 3.38558325 4.98851818 + 20 H 1.0000 4.44171552 7.11990103 2.64167111 + 21 H 1.0000 0.73561761 3.56922950 8.20231094 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.745 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.745 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492029 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068085E+03 -0.14358E-06 0.12153E-04 + 20 -0.2089068087E+03 -0.16834E-08 0.70775E-08 + 30 -0.2089068087E+03 -0.73550E-09 0.21269E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068087E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259738345E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596058664E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260729620E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009683881E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1484031717E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454745652E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4220317606E+01 ( -0.87923E-01/electron) + V_Coul (planewave) : 0.9192117327E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803207873E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477297810E+00 + + orbital energies: + 0.6143273E+00 ( 16.717eV) + 0.5948220E+00 ( 16.186eV) + 0.5785922E+00 ( 15.744eV) + 0.5674727E+00 ( 15.442eV) + 0.5562291E+00 ( 15.136eV) + 0.5354963E+00 ( 14.572eV) + 0.5245457E+00 ( 14.274eV) + 0.5207242E+00 ( 14.170eV) + 0.4951966E+00 ( 13.475eV) + 0.4877619E+00 ( 13.273eV) + 0.4719474E+00 ( 12.842eV) + 0.4569857E+00 ( 12.435eV) + 0.4537969E+00 ( 12.349eV) + 0.4339791E+00 ( 11.809eV) + 0.4292855E+00 ( 11.682eV) + 0.4156268E+00 ( 11.310eV) + 0.4108824E+00 ( 11.181eV) + 0.3995452E+00 ( 10.872eV) + 0.3841428E+00 ( 10.453eV) + 0.3589649E+00 ( 9.768eV) + 0.3569052E+00 ( 9.712eV) + 0.3375797E+00 ( 9.186eV) + 0.3278259E+00 ( 8.921eV) + 0.3163383E+00 ( 8.608eV) + 0.2974981E+00 ( 8.095eV) + 0.2974433E+00 ( 8.094eV) + 0.2832097E+00 ( 7.707eV) + 0.2784665E+00 ( 7.578eV) + 0.2529010E+00 ( 6.882eV) + 0.2271117E+00 ( 6.180eV) + 0.2057559E+00 ( 5.599eV) + 0.2020038E+00 ( 5.497eV) + 0.1884120E+00 ( 5.127eV) + 0.1727760E+00 ( 4.702eV) + 0.1586779E+00 ( 4.318eV) + 0.1359034E+00 ( 3.698eV) + -0.7303145E-01 ( -1.987eV) + -0.7741977E-01 ( -2.107eV) + -0.1293674E+00 ( -3.520eV) + -0.1511950E+00 ( -4.114eV) + -0.1519769E+00 ( -4.136eV) + -0.1760551E+00 ( -4.791eV) + -0.1818777E+00 ( -4.949eV) + -0.2467359E+00 ( -6.714eV) + -0.2515743E+00 ( -6.846eV) + -0.2812748E+00 ( -7.654eV) + -0.3033778E+00 ( -8.255eV) + -0.4065556E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068087E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00051 -0.00509 0.00987 ) + 2 Si ( -0.00051 0.00509 -0.00987 ) + 3 Si ( 0.00242 0.00560 -0.00581 ) + 4 Si ( -0.00242 -0.00560 0.00581 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00266 -0.00093 ) + 7 Mg ( 0.01103 -0.00266 0.00093 ) + 8 O ( 0.01598 0.00178 0.00649 ) + 9 O ( -0.01598 -0.00178 -0.00649 ) + 10 O ( 0.00841 -0.00029 0.00132 ) + 11 O ( -0.00841 0.00029 -0.00132 ) + 12 O ( 0.00241 -0.02022 -0.00797 ) + 13 O ( -0.00241 0.02022 0.00797 ) + 14 O ( 0.00317 -0.00298 0.02102 ) + 15 O ( -0.00317 0.00298 -0.02102 ) + 16 O ( -0.04071 -0.01995 0.02466 ) + 17 O ( 0.04071 0.01995 -0.02466 ) + 18 O ( 0.00828 0.00391 -0.01651 ) + 19 O ( -0.00828 -0.00391 0.01651 ) + 20 H ( 0.00352 0.01075 -0.00509 ) + 21 H ( -0.00352 -0.01075 0.00509 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980829E-01 + |F|/nion = 0.467061E-02 + max|Fatom|= 0.516119E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04638 0.03294 -0.03078 ) + ( 0.04846 0.02066 -0.02474 ) + ( -0.02546 -0.01935 0.07769 ) + =================================================== + |S| = 0.12095E+00 + pressure = 0.482E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04073 + dE/db = 0.02035 + dE/dc = 0.08100 + dE/dalpha = 0.25747 + dE/dbeta = 0.20774 + dE/dgamma = -0.33199 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304337E+01 + main loop : 0.128234E+02 + epilogue : 0.372040E-01 + total : 0.159040E+02 + cputime/step: 0.256468E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.886030E-01 0.177206E-02 + dot products : 0.187861E+01 0.375722E-01 + geodesic : 0.144973E+01 0.289945E-01 + ffm_dgemm : 0.267774E+00 0.535549E-02 + fmf_dgemm : 0.109958E+01 0.219917E-01 + m_diagonalize : 0.262036E-01 0.524073E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176371E+00 0.352742E-02 + local pseudopotentials : 0.428081E-02 0.856161E-04 + non-local pseudopotentials : 0.246805E+01 0.493609E-01 + hartree potentials : 0.804663E-02 0.160933E-03 + ion-ion interaction : 0.183009E+01 0.366019E-01 + structure factors : 0.859954E-01 0.171991E-02 + phase factors : 0.622272E-04 0.124454E-05 + masking and packing : 0.244692E+00 0.489384E-02 + queue fft : 0.229307E+01 0.458613E-01 + queue fft (serial) : 0.123934E+01 0.247868E-01 + queue fft (message passing): 0.854730E+00 0.170946E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:52 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 123 -208.90680874 -6.6D-05 0.29829 0.10491 0.00008 0.00052 9996.6 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970511517134 48.00000000000000 2.9488482866213417E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.546 -0.311 0.859 > + a2=< -0.087 10.944 0.045 > + a3=< -1.287 0.015 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.610 b= 10.944 c= 10.042 + alpha= 89.624 beta= 89.886 gamma= 93.118 + omega= 725.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62495939 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088880952E+03 -0.15448E-04 0.95660E-03 + 20 -0.2088881232E+03 -0.20313E-06 0.11607E-05 + 30 -0.2088881236E+03 -0.43942E-08 0.13875E-07 + 40 -0.2088881236E+03 -0.77235E-09 0.80215E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088881236E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2270126359E+02 ( 0.47294E+00/electron) + hartree energy : 0.4595050158E+02 ( 0.95730E+00/electron) + exc-corr energy : -0.5262905436E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010702289E+03 ( -0.95748E+01/ion) + + kinetic (planewave) : 0.1484749422E+03 ( 0.30932E+01/electron) + V_local (planewave) : -0.1454080589E+03 ( -0.30293E+01/electron) + V_nl (planewave) : -0.4206225119E+01 ( -0.87630E-01/electron) + V_Coul (planewave) : 0.9190100316E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6806039771E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8471037385E+00 + + orbital energies: + 0.6157029E+00 ( 16.754eV) + 0.5969649E+00 ( 16.244eV) + 0.5795193E+00 ( 15.770eV) + 0.5692416E+00 ( 15.490eV) + 0.5574723E+00 ( 15.170eV) + 0.5368298E+00 ( 14.608eV) + 0.5261347E+00 ( 14.317eV) + 0.5224884E+00 ( 14.218eV) + 0.4966798E+00 ( 13.515eV) + 0.4892218E+00 ( 13.313eV) + 0.4739377E+00 ( 12.897eV) + 0.4587875E+00 ( 12.484eV) + 0.4545019E+00 ( 12.368eV) + 0.4357145E+00 ( 11.856eV) + 0.4293627E+00 ( 11.684eV) + 0.4175578E+00 ( 11.362eV) + 0.4116078E+00 ( 11.201eV) + 0.4010241E+00 ( 10.913eV) + 0.3853985E+00 ( 10.487eV) + 0.3602350E+00 ( 9.803eV) + 0.3586182E+00 ( 9.759eV) + 0.3384275E+00 ( 9.209eV) + 0.3286537E+00 ( 8.943eV) + 0.3180977E+00 ( 8.656eV) + 0.2981731E+00 ( 8.114eV) + 0.2981519E+00 ( 8.113eV) + 0.2841975E+00 ( 7.733eV) + 0.2789628E+00 ( 7.591eV) + 0.2530369E+00 ( 6.886eV) + 0.2279599E+00 ( 6.203eV) + 0.2064354E+00 ( 5.617eV) + 0.2027101E+00 ( 5.516eV) + 0.1894361E+00 ( 5.155eV) + 0.1738602E+00 ( 4.731eV) + 0.1600324E+00 ( 4.355eV) + 0.1368835E+00 ( 3.725eV) + -0.7193700E-01 ( -1.958eV) + -0.7633070E-01 ( -2.077eV) + -0.1281084E+00 ( -3.486eV) + -0.1505457E+00 ( -4.097eV) + -0.1509619E+00 ( -4.108eV) + -0.1756616E+00 ( -4.780eV) + -0.1806201E+00 ( -4.915eV) + -0.2460586E+00 ( -6.696eV) + -0.2515201E+00 ( -6.844eV) + -0.2806575E+00 ( -7.637eV) + -0.3026666E+00 ( -8.236eV) + -0.4063195E+00 ( -11.057eV) + + Total PSPW energy : -0.2088881236E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305831E+01 + main loop : 0.126614E+02 + epilogue : 0.365989E-01 + total : 0.157563E+02 + cputime/step: 0.162326E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.966859E-01 0.123956E-02 + dot products : 0.252356E+01 0.323534E-01 + geodesic : 0.221507E+01 0.283983E-01 + ffm_dgemm : 0.411276E+00 0.527276E-02 + fmf_dgemm : 0.181065E+01 0.232135E-01 + m_diagonalize : 0.402002E-01 0.515388E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274683E+00 0.352157E-02 + local pseudopotentials : 0.571966E-03 0.733290E-05 + non-local pseudopotentials : 0.345824E+01 0.443364E-01 + hartree potentials : 0.125103E-01 0.160388E-03 + ion-ion interaction : 0.117982E+01 0.151259E-01 + structure factors : 0.101188E+00 0.129729E-02 + phase factors : 0.679493E-04 0.871145E-06 + masking and packing : 0.355851E+00 0.456219E-02 + queue fft : 0.363162E+01 0.465593E-01 + queue fft (serial) : 0.193620E+01 0.248231E-01 + queue fft (message passing): 0.138188E+01 0.177164E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:08 2011 <<< + Line search: + step= 1.00 grad=-4.6D-03 hess= 2.3D-02 energy= -208.888124 mode=bracket + new step= 0.10 predicted energy= -208.907035 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995771473507 48.00000000000000 4.2285264932218070E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.846 > + a2=< -0.082 10.953 0.041 > + a3=< -1.296 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.693 beta= 90.063 gamma= 92.781 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945449E+03 -0.12026E-04 0.81800E-03 + 20 -0.2088945674E+03 -0.17263E-06 0.94720E-06 + 30 -0.2088945677E+03 -0.37256E-08 0.12095E-07 + 40 -0.2088945678E+03 -0.69939E-09 0.72301E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945678E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260965462E+02 ( 0.47103E+00/electron) + hartree energy : 0.4595053633E+02 ( 0.95730E+00/electron) + exc-corr energy : -0.5260743793E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009784538E+03 ( -0.95704E+01/ion) + + kinetic (planewave) : 0.1483849939E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454390212E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4205185110E+01 ( -0.87608E-01/electron) + V_Coul (planewave) : 0.9190107266E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6803220563E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476284290E+00 + + orbital energies: + 0.6143939E+00 ( 16.719eV) + 0.5950160E+00 ( 16.191eV) + 0.5785686E+00 ( 15.744eV) + 0.5676763E+00 ( 15.447eV) + 0.5564626E+00 ( 15.142eV) + 0.5363008E+00 ( 14.594eV) + 0.5249882E+00 ( 14.286eV) + 0.5210101E+00 ( 14.178eV) + 0.4953796E+00 ( 13.480eV) + 0.4876991E+00 ( 13.271eV) + 0.4721222E+00 ( 12.847eV) + 0.4572166E+00 ( 12.442eV) + 0.4539154E+00 ( 12.352eV) + 0.4342378E+00 ( 11.816eV) + 0.4291998E+00 ( 11.679eV) + 0.4158929E+00 ( 11.317eV) + 0.4110088E+00 ( 11.184eV) + 0.3996579E+00 ( 10.875eV) + 0.3842483E+00 ( 10.456eV) + 0.3592004E+00 ( 9.774eV) + 0.3571266E+00 ( 9.718eV) + 0.3378479E+00 ( 9.193eV) + 0.3277901E+00 ( 8.920eV) + 0.3166217E+00 ( 8.616eV) + 0.2978189E+00 ( 8.104eV) + 0.2975229E+00 ( 8.096eV) + 0.2833809E+00 ( 7.711eV) + 0.2784690E+00 ( 7.578eV) + 0.2528247E+00 ( 6.880eV) + 0.2272413E+00 ( 6.184eV) + 0.2057783E+00 ( 5.600eV) + 0.2022117E+00 ( 5.503eV) + 0.1885428E+00 ( 5.131eV) + 0.1729583E+00 ( 4.706eV) + 0.1588512E+00 ( 4.323eV) + 0.1360580E+00 ( 3.702eV) + -0.7299369E-01 ( -1.986eV) + -0.7740151E-01 ( -2.106eV) + -0.1293138E+00 ( -3.519eV) + -0.1512259E+00 ( -4.115eV) + -0.1519786E+00 ( -4.136eV) + -0.1760792E+00 ( -4.791eV) + -0.1818199E+00 ( -4.948eV) + -0.2467359E+00 ( -6.714eV) + -0.2516424E+00 ( -6.848eV) + -0.2812741E+00 ( -7.654eV) + -0.3033642E+00 ( -8.255eV) + -0.4065830E+00 ( -11.064eV) + + Total PSPW energy : -0.2088945678E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305782E+01 + main loop : 0.126022E+02 + epilogue : 0.367231E-01 + total : 0.156967E+02 + cputime/step: 0.155582E+00 ( 81 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.997329E-01 0.123127E-02 + dot products : 0.245201E+01 0.302718E-01 + geodesic : 0.225012E+01 0.277793E-01 + ffm_dgemm : 0.416103E+00 0.513707E-02 + fmf_dgemm : 0.179933E+01 0.222139E-01 + m_diagonalize : 0.400443E-01 0.494374E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285468E+00 0.352430E-02 + local pseudopotentials : 0.624895E-03 0.771475E-05 + non-local pseudopotentials : 0.329461E+01 0.406742E-01 + hartree potentials : 0.127804E-01 0.157783E-03 + ion-ion interaction : 0.117996E+01 0.145674E-01 + structure factors : 0.973964E-01 0.120242E-02 + phase factors : 0.660419E-04 0.815333E-06 + masking and packing : 0.376963E+00 0.465387E-02 + queue fft : 0.368307E+01 0.454700E-01 + queue fft (serial) : 0.199910E+01 0.246803E-01 + queue fft (message passing): 0.137748E+01 0.170059E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.077 gamma= 92.754 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492071 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992013E+03 -0.21207E-06 0.10324E-04 + 20 -0.2088992017E+03 -0.23841E-08 0.10188E-07 + 30 -0.2088992017E+03 -0.67426E-09 0.51657E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992017E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260151433E+02 ( 0.47086E+00/electron) + hartree energy : 0.4595429608E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260644575E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009709052E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483881353E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454531584E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211123696E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9190859217E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803093101E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476865129E+00 + + orbital energies: + 0.6143924E+00 ( 16.719eV) + 0.5949398E+00 ( 16.189eV) + 0.5785269E+00 ( 15.743eV) + 0.5675266E+00 ( 15.443eV) + 0.5563938E+00 ( 15.140eV) + 0.5359976E+00 ( 14.585eV) + 0.5247229E+00 ( 14.279eV) + 0.5208362E+00 ( 14.173eV) + 0.4952535E+00 ( 13.477eV) + 0.4876702E+00 ( 13.270eV) + 0.4718967E+00 ( 12.841eV) + 0.4570219E+00 ( 12.436eV) + 0.4538472E+00 ( 12.350eV) + 0.4340637E+00 ( 11.812eV) + 0.4291817E+00 ( 11.679eV) + 0.4157537E+00 ( 11.313eV) + 0.4109801E+00 ( 11.183eV) + 0.3995425E+00 ( 10.872eV) + 0.3841631E+00 ( 10.454eV) + 0.3590319E+00 ( 9.770eV) + 0.3569621E+00 ( 9.714eV) + 0.3376812E+00 ( 9.189eV) + 0.3278100E+00 ( 8.920eV) + 0.3164716E+00 ( 8.612eV) + 0.2977242E+00 ( 8.102eV) + 0.2974798E+00 ( 8.095eV) + 0.2833157E+00 ( 7.709eV) + 0.2784187E+00 ( 7.576eV) + 0.2528399E+00 ( 6.880eV) + 0.2271389E+00 ( 6.181eV) + 0.2057555E+00 ( 5.599eV) + 0.2021011E+00 ( 5.499eV) + 0.1885106E+00 ( 5.130eV) + 0.1728108E+00 ( 4.702eV) + 0.1587917E+00 ( 4.321eV) + 0.1359910E+00 ( 3.701eV) + -0.7306266E-01 ( -1.988eV) + -0.7746289E-01 ( -2.108eV) + -0.1293928E+00 ( -3.521eV) + -0.1512420E+00 ( -4.116eV) + -0.1520185E+00 ( -4.137eV) + -0.1760709E+00 ( -4.791eV) + -0.1818793E+00 ( -4.949eV) + -0.2467732E+00 ( -6.715eV) + -0.2516337E+00 ( -6.847eV) + -0.2813031E+00 ( -7.655eV) + -0.3033821E+00 ( -8.256eV) + -0.4065673E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992017E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304647E+01 + main loop : 0.845019E+01 + epilogue : 0.370579E-01 + total : 0.115337E+02 + cputime/step: 0.162504E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.652230E-01 0.125429E-02 + dot products : 0.167724E+01 0.322546E-01 + geodesic : 0.151452E+01 0.291253E-01 + ffm_dgemm : 0.280429E+00 0.539287E-02 + fmf_dgemm : 0.116460E+01 0.223962E-01 + m_diagonalize : 0.276737E-01 0.532187E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183328E+00 0.352553E-02 + local pseudopotentials : 0.612020E-03 0.117696E-04 + non-local pseudopotentials : 0.220014E+01 0.423103E-01 + hartree potentials : 0.843287E-02 0.162170E-03 + ion-ion interaction : 0.884916E+00 0.170176E-01 + structure factors : 0.709219E-01 0.136388E-02 + phase factors : 0.729561E-04 0.140300E-05 + masking and packing : 0.235331E+00 0.452559E-02 + queue fft : 0.236815E+01 0.455414E-01 + queue fft (serial) : 0.127998E+01 0.246151E-01 + queue fft (message passing): 0.887475E+00 0.170668E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.087 gamma= 92.735 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491990 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066951E+03 -0.20266E-06 0.13715E-04 + 20 -0.2089066955E+03 -0.23428E-08 0.97342E-08 + 30 -0.2089066955E+03 -0.71971E-09 0.55971E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066955E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259491581E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596032454E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260664740E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009658706E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483999059E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454746518E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4219756219E+01 ( -0.87912E-01/electron) + V_Coul (planewave) : 0.9192064909E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803123120E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477430584E+00 + + orbital energies: + 0.6142971E+00 ( 16.716eV) + 0.5947772E+00 ( 16.185eV) + 0.5785635E+00 ( 15.744eV) + 0.5674367E+00 ( 15.441eV) + 0.5562050E+00 ( 15.135eV) + 0.5354821E+00 ( 14.571eV) + 0.5245162E+00 ( 14.273eV) + 0.5206889E+00 ( 14.169eV) + 0.4951571E+00 ( 13.474eV) + 0.4877225E+00 ( 13.272eV) + 0.4719097E+00 ( 12.841eV) + 0.4569437E+00 ( 12.434eV) + 0.4537771E+00 ( 12.348eV) + 0.4339349E+00 ( 11.808eV) + 0.4292828E+00 ( 11.681eV) + 0.4155827E+00 ( 11.309eV) + 0.4108689E+00 ( 11.180eV) + 0.3995084E+00 ( 10.871eV) + 0.3841127E+00 ( 10.452eV) + 0.3589367E+00 ( 9.767eV) + 0.3568632E+00 ( 9.711eV) + 0.3375648E+00 ( 9.186eV) + 0.3278075E+00 ( 8.920eV) + 0.3162993E+00 ( 8.607eV) + 0.2974884E+00 ( 8.095eV) + 0.2974253E+00 ( 8.093eV) + 0.2831865E+00 ( 7.706eV) + 0.2784539E+00 ( 7.577eV) + 0.2528935E+00 ( 6.882eV) + 0.2270920E+00 ( 6.180eV) + 0.2057376E+00 ( 5.598eV) + 0.2019891E+00 ( 5.496eV) + 0.1883906E+00 ( 5.126eV) + 0.1727542E+00 ( 4.701eV) + 0.1586440E+00 ( 4.317eV) + 0.1358826E+00 ( 3.698eV) + -0.7306354E-01 ( -1.988eV) + -0.7745247E-01 ( -2.108eV) + -0.1294030E+00 ( -3.521eV) + -0.1512161E+00 ( -4.115eV) + -0.1520086E+00 ( -4.136eV) + -0.1760686E+00 ( -4.791eV) + -0.1819126E+00 ( -4.950eV) + -0.2467570E+00 ( -6.715eV) + -0.2515790E+00 ( -6.846eV) + -0.2812948E+00 ( -7.654eV) + -0.3033985E+00 ( -8.256eV) + -0.4065638E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066955E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304552E+01 + main loop : 0.848415E+01 + epilogue : 0.364521E-01 + total : 0.115661E+02 + cputime/step: 0.163157E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.649679E-01 0.124938E-02 + dot products : 0.172313E+01 0.331371E-01 + geodesic : 0.142625E+01 0.274279E-01 + ffm_dgemm : 0.280020E+00 0.538500E-02 + fmf_dgemm : 0.114265E+01 0.219740E-01 + m_diagonalize : 0.275071E-01 0.528982E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183321E+00 0.352539E-02 + local pseudopotentials : 0.591993E-03 0.113845E-04 + non-local pseudopotentials : 0.226581E+01 0.435734E-01 + hartree potentials : 0.865126E-02 0.166370E-03 + ion-ion interaction : 0.884822E+00 0.170158E-01 + structure factors : 0.721140E-01 0.138681E-02 + phase factors : 0.662804E-04 0.127462E-05 + masking and packing : 0.238145E+00 0.457971E-02 + queue fft : 0.238577E+01 0.458802E-01 + queue fft (serial) : 0.128446E+01 0.247012E-01 + queue fft (message passing): 0.893757E+00 0.171876E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995455192079 48.00000000000000 4.5448079212917492E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.077 gamma= 92.754 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492071 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992023E+03 -0.17664E-06 0.13432E-04 + 20 -0.2088992027E+03 -0.18727E-08 0.75653E-08 + 30 -0.2088992027E+03 -0.83691E-09 0.24270E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992027E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260151287E+02 ( 0.47086E+00/electron) + hartree energy : 0.4595420383E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260644351E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009709960E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483881248E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454529784E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211113377E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9190840766E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803092781E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476865119E+00 + + orbital energies: + 0.6143929E+00 ( 16.719eV) + 0.5949393E+00 ( 16.189eV) + 0.5785262E+00 ( 15.743eV) + 0.5675265E+00 ( 15.443eV) + 0.5563936E+00 ( 15.140eV) + 0.5359977E+00 ( 14.585eV) + 0.5247220E+00 ( 14.279eV) + 0.5208374E+00 ( 14.173eV) + 0.4952527E+00 ( 13.477eV) + 0.4876702E+00 ( 13.270eV) + 0.4718972E+00 ( 12.841eV) + 0.4570217E+00 ( 12.436eV) + 0.4538465E+00 ( 12.350eV) + 0.4340644E+00 ( 11.812eV) + 0.4291823E+00 ( 11.679eV) + 0.4157530E+00 ( 11.313eV) + 0.4109800E+00 ( 11.183eV) + 0.3995427E+00 ( 10.872eV) + 0.3841635E+00 ( 10.454eV) + 0.3590318E+00 ( 9.770eV) + 0.3569606E+00 ( 9.713eV) + 0.3376820E+00 ( 9.189eV) + 0.3278107E+00 ( 8.920eV) + 0.3164712E+00 ( 8.612eV) + 0.2977240E+00 ( 8.102eV) + 0.2974794E+00 ( 8.095eV) + 0.2833169E+00 ( 7.710eV) + 0.2784194E+00 ( 7.576eV) + 0.2528397E+00 ( 6.880eV) + 0.2271390E+00 ( 6.181eV) + 0.2057548E+00 ( 5.599eV) + 0.2021012E+00 ( 5.499eV) + 0.1885100E+00 ( 5.130eV) + 0.1728121E+00 ( 4.702eV) + 0.1587906E+00 ( 4.321eV) + 0.1359903E+00 ( 3.701eV) + -0.7306356E-01 ( -1.988eV) + -0.7746278E-01 ( -2.108eV) + -0.1293914E+00 ( -3.521eV) + -0.1512424E+00 ( -4.116eV) + -0.1520178E+00 ( -4.137eV) + -0.1760696E+00 ( -4.791eV) + -0.1818796E+00 ( -4.949eV) + -0.2467737E+00 ( -6.715eV) + -0.2516338E+00 ( -6.847eV) + -0.2813034E+00 ( -7.655eV) + -0.3033816E+00 ( -8.255eV) + -0.4065671E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992027E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305632E+01 + main loop : 0.804571E+01 + epilogue : 0.374839E-01 + total : 0.111395E+02 + cputime/step: 0.160914E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.626907E-01 0.125381E-02 + dot products : 0.153260E+01 0.306519E-01 + geodesic : 0.136593E+01 0.273187E-01 + ffm_dgemm : 0.269661E+00 0.539322E-02 + fmf_dgemm : 0.112426E+01 0.224853E-01 + m_diagonalize : 0.267110E-01 0.534220E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176456E+00 0.352912E-02 + local pseudopotentials : 0.581980E-03 0.116396E-04 + non-local pseudopotentials : 0.206600E+01 0.413200E-01 + hartree potentials : 0.798893E-02 0.159779E-03 + ion-ion interaction : 0.884731E+00 0.176946E-01 + structure factors : 0.685093E-01 0.137019E-02 + phase factors : 0.650883E-04 0.130177E-05 + masking and packing : 0.229794E+00 0.459589E-02 + queue fft : 0.228381E+01 0.456763E-01 + queue fft (serial) : 0.123179E+01 0.246359E-01 + queue fft (message passing): 0.858155E+00 0.171631E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:58 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.077 gamma= 92.754 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492071 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992047E+03 -0.19251E-09 0.39176E-07 + 20 -0.2088992047E+03 -0.12999E-09 0.91016E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992047E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260151556E+02 ( 0.47086E+00/electron) + hartree energy : 0.4595402652E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260644213E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009711776E+03 ( -0.95701E+01/ion) + + kinetic (planewave) : 0.1483881359E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454526264E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211120981E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9190805305E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803092607E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476865053E+00 + + orbital energies: + 0.6143940E+00 ( 16.719eV) + 0.5949383E+00 ( 16.189eV) + 0.5785254E+00 ( 15.743eV) + 0.5675263E+00 ( 15.443eV) + 0.5563932E+00 ( 15.140eV) + 0.5359975E+00 ( 14.585eV) + 0.5247202E+00 ( 14.278eV) + 0.5208402E+00 ( 14.173eV) + 0.4952513E+00 ( 13.477eV) + 0.4876711E+00 ( 13.270eV) + 0.4718983E+00 ( 12.841eV) + 0.4570214E+00 ( 12.436eV) + 0.4538455E+00 ( 12.350eV) + 0.4340652E+00 ( 11.812eV) + 0.4291829E+00 ( 11.679eV) + 0.4157517E+00 ( 11.313eV) + 0.4109800E+00 ( 11.183eV) + 0.3995435E+00 ( 10.872eV) + 0.3841647E+00 ( 10.454eV) + 0.3590314E+00 ( 9.770eV) + 0.3569582E+00 ( 9.713eV) + 0.3376838E+00 ( 9.189eV) + 0.3278119E+00 ( 8.920eV) + 0.3164705E+00 ( 8.612eV) + 0.2977225E+00 ( 8.102eV) + 0.2974790E+00 ( 8.095eV) + 0.2833190E+00 ( 7.710eV) + 0.2784205E+00 ( 7.576eV) + 0.2528394E+00 ( 6.880eV) + 0.2271391E+00 ( 6.181eV) + 0.2057538E+00 ( 5.599eV) + 0.2021001E+00 ( 5.499eV) + 0.1885090E+00 ( 5.130eV) + 0.1728145E+00 ( 4.703eV) + 0.1587886E+00 ( 4.321eV) + 0.1359886E+00 ( 3.700eV) + -0.7306518E-01 ( -1.988eV) + -0.7746239E-01 ( -2.108eV) + -0.1293881E+00 ( -3.521eV) + -0.1512429E+00 ( -4.116eV) + -0.1520168E+00 ( -4.137eV) + -0.1760667E+00 ( -4.791eV) + -0.1818802E+00 ( -4.949eV) + -0.2467743E+00 ( -6.715eV) + -0.2516336E+00 ( -6.847eV) + -0.2813050E+00 ( -7.655eV) + -0.3033808E+00 ( -8.255eV) + -0.4065665E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992047E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224544E+00 + main loop : 0.468768E+01 + epilogue : 0.375550E-01 + total : 0.494978E+01 + cputime/step: 0.167417E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.363457E-01 0.129806E-02 + dot products : 0.911389E+00 0.325496E-01 + geodesic : 0.725929E+00 0.259260E-01 + ffm_dgemm : 0.136668E+00 0.488099E-02 + fmf_dgemm : 0.564243E+00 0.201515E-01 + m_diagonalize : 0.134389E-01 0.479962E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.987251E-01 0.352590E-02 + local pseudopotentials : 0.609875E-03 0.217812E-04 + non-local pseudopotentials : 0.124633E+01 0.445119E-01 + hartree potentials : 0.430059E-02 0.153593E-03 + ion-ion interaction : 0.589823E+00 0.210651E-01 + structure factors : 0.447385E-01 0.159780E-02 + phase factors : 0.729561E-04 0.260557E-05 + masking and packing : 0.134115E+00 0.478981E-02 + queue fft : 0.129291E+01 0.461753E-01 + queue fft (serial) : 0.690347E+00 0.246552E-01 + queue fft (message passing): 0.490880E+00 0.175314E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:03 2011 <<< +warning: line search wanted E= -208.907035 found E= -208.894568 Giving up search, set alpha= 0.01 + + -------- + Step 124 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06216993 5.24426012 3.33610890 + 2 Si 14.0000 4.11510301 5.44435323 7.50811512 + 3 Si 14.0000 1.09436308 9.73297845 4.38061173 + 4 Si 14.0000 4.08290986 0.95563490 6.46361229 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79890961 7.61582672 8.96665096 + 7 Mg 12.0000 4.37836333 3.07278663 1.87757306 + 8 O 8.0000 1.00199523 8.18891391 1.87110519 + 9 O 8.0000 4.17527772 2.49969944 8.97311883 + 10 O 8.0000 3.57103058 6.66426113 4.34460766 + 11 O 8.0000 1.60624236 4.02435221 6.49961636 + 12 O 8.0000 1.60335417 4.40178736 0.47445402 + 13 O 8.0000 3.57391877 6.28682599 10.36977000 + 14 O 8.0000 1.71959983 1.35653969 2.72416010 + 15 O 8.0000 3.45767311 9.33207366 8.12006392 + 16 O 8.0000 4.50918766 10.30485004 3.95872657 + 17 O 8.0000 0.66808528 0.38376331 6.88549745 + 18 O 8.0000 -0.01920495 7.30347420 5.85550773 + 19 O 8.0000 5.19647789 3.38513914 4.98871629 + 20 H 1.0000 4.44156826 7.11950179 2.64179393 + 21 H 1.0000 0.73570468 3.56911156 8.20243009 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.749 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.749 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492050 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991438E+03 -0.17893E-08 0.17916E-06 + 20 -0.2088991438E+03 -0.86045E-09 0.28942E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991438E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260027792E+02 ( 0.47084E+00/electron) + hartree energy : 0.4595416020E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260611927E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009696467E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483864848E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454531984E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210824472E+01 ( -0.87726E-01/electron) + V_Coul (planewave) : 0.9190832039E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803050442E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476931512E+00 + + orbital energies: + 0.6143775E+00 ( 16.718eV) + 0.5949169E+00 ( 16.189eV) + 0.5785123E+00 ( 15.742eV) + 0.5675083E+00 ( 15.443eV) + 0.5563817E+00 ( 15.140eV) + 0.5359904E+00 ( 14.585eV) + 0.5247081E+00 ( 14.278eV) + 0.5208183E+00 ( 14.172eV) + 0.4952339E+00 ( 13.476eV) + 0.4876505E+00 ( 13.270eV) + 0.4718779E+00 ( 12.841eV) + 0.4570008E+00 ( 12.436eV) + 0.4538372E+00 ( 12.350eV) + 0.4340415E+00 ( 11.811eV) + 0.4291804E+00 ( 11.679eV) + 0.4157313E+00 ( 11.313eV) + 0.4109732E+00 ( 11.183eV) + 0.3995239E+00 ( 10.872eV) + 0.3841479E+00 ( 10.453eV) + 0.3590180E+00 ( 9.769eV) + 0.3569408E+00 ( 9.713eV) + 0.3376737E+00 ( 9.189eV) + 0.3278009E+00 ( 8.920eV) + 0.3164518E+00 ( 8.611eV) + 0.2977194E+00 ( 8.101eV) + 0.2974707E+00 ( 8.095eV) + 0.2833042E+00 ( 7.709eV) + 0.2784125E+00 ( 7.576eV) + 0.2528361E+00 ( 6.880eV) + 0.2271291E+00 ( 6.181eV) + 0.2057466E+00 ( 5.599eV) + 0.2020940E+00 ( 5.499eV) + 0.1885001E+00 ( 5.129eV) + 0.1728002E+00 ( 4.702eV) + 0.1587750E+00 ( 4.321eV) + 0.1359809E+00 ( 3.700eV) + -0.7307898E-01 ( -1.989eV) + -0.7747939E-01 ( -2.108eV) + -0.1294109E+00 ( -3.521eV) + -0.1512528E+00 ( -4.116eV) + -0.1520347E+00 ( -4.137eV) + -0.1760776E+00 ( -4.791eV) + -0.1818965E+00 ( -4.950eV) + -0.2467840E+00 ( -6.715eV) + -0.2516358E+00 ( -6.847eV) + -0.2813130E+00 ( -7.655eV) + -0.3033924E+00 ( -8.256eV) + -0.4065711E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991438E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00056 -0.00500 0.00979 ) + 2 Si ( -0.00056 0.00500 -0.00979 ) + 3 Si ( 0.00398 0.00644 -0.00645 ) + 4 Si ( -0.00398 -0.00644 0.00645 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01112 0.00255 -0.00094 ) + 7 Mg ( 0.01112 -0.00255 0.00094 ) + 8 O ( 0.01039 -0.00143 0.00920 ) + 9 O ( -0.01039 0.00143 -0.00920 ) + 10 O ( 0.01518 0.00340 -0.00196 ) + 11 O ( -0.01518 -0.00340 0.00196 ) + 12 O ( 0.01078 -0.01551 -0.01201 ) + 13 O ( -0.01078 0.01551 0.01201 ) + 14 O ( 0.00259 -0.00352 0.02133 ) + 15 O ( -0.00259 0.00352 -0.02133 ) + 16 O ( -0.04220 -0.02064 0.02536 ) + 17 O ( 0.04220 0.02064 -0.02536 ) + 18 O ( 0.01147 0.00587 -0.01806 ) + 19 O ( -0.01147 -0.00587 0.01806 ) + 20 H ( 0.00321 0.01053 -0.00485 ) + 21 H ( -0.00321 -0.01053 0.00485 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102511E+00 + |F|/nion = 0.488148E-02 + max|Fatom|= 0.533891E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04734 0.03349 -0.03143 ) + ( 0.04925 0.02049 -0.02520 ) + ( -0.02638 -0.01974 0.07736 ) + =================================================== + |S| = 0.12207E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04152 + dE/db = 0.02017 + dE/dc = 0.08076 + dE/dalpha = 0.26240 + dE/dbeta = 0.21468 + dE/dgamma = -0.33747 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304651E+01 + main loop : 0.931724E+01 + epilogue : 0.369070E-01 + total : 0.124007E+02 + cputime/step: 0.321284E+00 ( 29 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.634482E-01 0.218787E-02 + dot products : 0.110673E+01 0.381632E-01 + geodesic : 0.806299E+00 0.278034E-01 + ffm_dgemm : 0.149663E+00 0.516078E-02 + fmf_dgemm : 0.599814E+00 0.206832E-01 + m_diagonalize : 0.147982E-01 0.510282E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102458E+00 0.353304E-02 + local pseudopotentials : 0.432968E-02 0.149299E-03 + non-local pseudopotentials : 0.149669E+01 0.516099E-01 + hartree potentials : 0.436759E-02 0.150607E-03 + ion-ion interaction : 0.153451E+01 0.529141E-01 + structure factors : 0.584455E-01 0.201536E-02 + phase factors : 0.681877E-04 0.235130E-05 + masking and packing : 0.153941E+00 0.530830E-02 + queue fft : 0.131765E+01 0.454361E-01 + queue fft (serial) : 0.719959E+00 0.248262E-01 + queue fft (message passing): 0.488515E+00 0.168453E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 124 -208.89914382 7.7D-03 0.30716 0.10876 0.00007 0.00049 10081.2 + ok ok + + Forcing step in negative mode 1 eval=-2.2D+04 grad= 2.6D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.51 + Restricting overall step due to uphill motion. alpha= 0.26 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983503898934 47.99999999999999 1.6496101066110214E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.313 0.853 > + a2=< -0.084 10.951 0.042 > + a3=< -1.293 0.009 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.614 b= 10.952 c= 10.043 + alpha= 89.673 beta= 89.981 gamma= 93.116 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088920690E+03 -0.14509E-04 0.18285E-02 + 20 -0.2088920959E+03 -0.19738E-06 0.10753E-05 + 30 -0.2088920963E+03 -0.42235E-08 0.14433E-07 + 40 -0.2088920963E+03 -0.79308E-09 0.89816E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088920963E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2262493433E+02 ( 0.47135E+00/electron) + hartree energy : 0.4601214060E+02 ( 0.95859E+00/electron) + exc-corr energy : -0.5261704410E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009328749E+03 ( -0.95682E+01/ion) + + kinetic (planewave) : 0.1484219818E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455698180E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4206481660E+01 ( -0.87635E-01/electron) + V_Coul (planewave) : 0.9202428120E+02 ( 0.19172E+01/electron) + V_xc. (planewave) : -0.6804502903E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8475634535E+00 + + orbital energies: + 0.6145948E+00 ( 16.724eV) + 0.5965311E+00 ( 16.233eV) + 0.5778081E+00 ( 15.723eV) + 0.5678300E+00 ( 15.452eV) + 0.5570924E+00 ( 15.159eV) + 0.5357657E+00 ( 14.579eV) + 0.5249632E+00 ( 14.285eV) + 0.5213498E+00 ( 14.187eV) + 0.4960904E+00 ( 13.499eV) + 0.4885112E+00 ( 13.293eV) + 0.4729241E+00 ( 12.869eV) + 0.4583495E+00 ( 12.472eV) + 0.4536073E+00 ( 12.343eV) + 0.4345699E+00 ( 11.825eV) + 0.4284308E+00 ( 11.658eV) + 0.4168810E+00 ( 11.344eV) + 0.4108265E+00 ( 11.179eV) + 0.4000966E+00 ( 10.887eV) + 0.3844370E+00 ( 10.461eV) + 0.3594689E+00 ( 9.782eV) + 0.3582613E+00 ( 9.749eV) + 0.3375916E+00 ( 9.186eV) + 0.3285754E+00 ( 8.941eV) + 0.3167438E+00 ( 8.619eV) + 0.2976874E+00 ( 8.101eV) + 0.2975221E+00 ( 8.096eV) + 0.2834511E+00 ( 7.713eV) + 0.2775079E+00 ( 7.551eV) + 0.2523950E+00 ( 6.868eV) + 0.2273553E+00 ( 6.187eV) + 0.2056495E+00 ( 5.596eV) + 0.2022785E+00 ( 5.504eV) + 0.1884891E+00 ( 5.129eV) + 0.1730515E+00 ( 4.709eV) + 0.1596118E+00 ( 4.343eV) + 0.1360412E+00 ( 3.702eV) + -0.7315166E-01 ( -1.991eV) + -0.7775110E-01 ( -2.116eV) + -0.1281401E+00 ( -3.487eV) + -0.1514189E+00 ( -4.120eV) + -0.1519663E+00 ( -4.135eV) + -0.1759363E+00 ( -4.788eV) + -0.1814256E+00 ( -4.937eV) + -0.2469934E+00 ( -6.721eV) + -0.2518615E+00 ( -6.854eV) + -0.2809679E+00 ( -7.646eV) + -0.3038389E+00 ( -8.268eV) + -0.4064220E+00 ( -11.059eV) + + Total PSPW energy : -0.2088920963E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305899E+01 + main loop : 0.125117E+02 + epilogue : 0.370531E-01 + total : 0.156078E+02 + cputime/step: 0.160407E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.100289E+00 0.128575E-02 + dot products : 0.257394E+01 0.329993E-01 + geodesic : 0.215766E+01 0.276623E-01 + ffm_dgemm : 0.420344E+00 0.538903E-02 + fmf_dgemm : 0.170530E+01 0.218629E-01 + m_diagonalize : 0.409360E-01 0.524820E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275165E+00 0.352775E-02 + local pseudopotentials : 0.566959E-03 0.726871E-05 + non-local pseudopotentials : 0.334563E+01 0.428927E-01 + hartree potentials : 0.127742E-01 0.163772E-03 + ion-ion interaction : 0.118029E+01 0.151319E-01 + structure factors : 0.101864E+00 0.130594E-02 + phase factors : 0.600815E-04 0.770275E-06 + masking and packing : 0.355233E+00 0.455427E-02 + queue fft : 0.360307E+01 0.461932E-01 + queue fft (serial) : 0.192417E+01 0.246689E-01 + queue fft (message passing): 0.136197E+01 0.174612E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:32 2011 <<< + Line search: + step= 0.26 grad=-1.4D-02 hess= 1.6D-01 energy= -208.892096 mode=bracket + new step= 0.04 predicted energy= -208.899455 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995722066625 47.99999999999999 4.2779333746523207E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.063 gamma= 92.812 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494813 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088947153E+03 -0.10016E-04 0.12746E-02 + 20 -0.2088947342E+03 -0.14312E-06 0.74857E-06 + 30 -0.2088947345E+03 -0.31540E-08 0.10661E-07 + 40 -0.2088947345E+03 -0.58940E-09 0.69364E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088947345E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260502368E+02 ( 0.47094E+00/electron) + hartree energy : 0.4596097801E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260737583E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009635803E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483843102E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454636108E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4205455862E+01 ( -0.87614E-01/electron) + V_Coul (planewave) : 0.9192195602E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803217596E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476589362E+00 + + orbital energies: + 0.6143122E+00 ( 16.716eV) + 0.5950940E+00 ( 16.193eV) + 0.5783705E+00 ( 15.738eV) + 0.5676205E+00 ( 15.446eV) + 0.5564801E+00 ( 15.143eV) + 0.5361774E+00 ( 14.590eV) + 0.5249156E+00 ( 14.284eV) + 0.5209375E+00 ( 14.176eV) + 0.4954039E+00 ( 13.481eV) + 0.4877110E+00 ( 13.271eV) + 0.4720956E+00 ( 12.846eV) + 0.4572784E+00 ( 12.443eV) + 0.4538228E+00 ( 12.349eV) + 0.4341773E+00 ( 11.815eV) + 0.4290598E+00 ( 11.675eV) + 0.4159233E+00 ( 11.318eV) + 0.4109308E+00 ( 11.182eV) + 0.3996317E+00 ( 10.875eV) + 0.3841998E+00 ( 10.455eV) + 0.3591788E+00 ( 9.774eV) + 0.3571954E+00 ( 9.720eV) + 0.3377656E+00 ( 9.191eV) + 0.3278332E+00 ( 8.921eV) + 0.3165201E+00 ( 8.613eV) + 0.2977456E+00 ( 8.102eV) + 0.2974973E+00 ( 8.095eV) + 0.2833373E+00 ( 7.710eV) + 0.2782764E+00 ( 7.572eV) + 0.2527345E+00 ( 6.877eV) + 0.2271996E+00 ( 6.182eV) + 0.2057076E+00 ( 5.598eV) + 0.2021809E+00 ( 5.502eV) + 0.1884542E+00 ( 5.128eV) + 0.1729024E+00 ( 4.705eV) + 0.1588804E+00 ( 4.323eV) + 0.1359846E+00 ( 3.700eV) + -0.7309703E-01 ( -1.989eV) + -0.7753613E-01 ( -2.110eV) + -0.1292045E+00 ( -3.516eV) + -0.1513126E+00 ( -4.117eV) + -0.1520557E+00 ( -4.138eV) + -0.1760922E+00 ( -4.792eV) + -0.1818501E+00 ( -4.948eV) + -0.2468297E+00 ( -6.717eV) + -0.2516899E+00 ( -6.849eV) + -0.2812699E+00 ( -7.654eV) + -0.3035054E+00 ( -8.259eV) + -0.4065809E+00 ( -11.064eV) + + Total PSPW energy : -0.2088947345E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306010E+01 + main loop : 0.127752E+02 + epilogue : 0.381570E-01 + total : 0.158735E+02 + cputime/step: 0.157719E+00 ( 81 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.990818E-01 0.122323E-02 + dot products : 0.249635E+01 0.308192E-01 + geodesic : 0.227183E+01 0.280473E-01 + ffm_dgemm : 0.415325E+00 0.512747E-02 + fmf_dgemm : 0.183044E+01 0.225980E-01 + m_diagonalize : 0.402229E-01 0.496579E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285942E+00 0.353015E-02 + local pseudopotentials : 0.608921E-03 0.751754E-05 + non-local pseudopotentials : 0.338129E+01 0.417443E-01 + hartree potentials : 0.127878E-01 0.157874E-03 + ion-ion interaction : 0.118058E+01 0.145751E-01 + structure factors : 0.995696E-01 0.122925E-02 + phase factors : 0.617504E-04 0.762351E-06 + masking and packing : 0.375465E+00 0.463537E-02 + queue fft : 0.372472E+01 0.459842E-01 + queue fft (serial) : 0.200608E+01 0.247664E-01 + queue fft (message passing): 0.140695E+01 0.173697E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.273 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.075 gamma= 92.765 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492729 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992976E+03 -0.40198E-06 0.33413E-04 + 20 -0.2088992984E+03 -0.51608E-08 0.27535E-07 + 30 -0.2088992984E+03 -0.97218E-09 0.17643E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992984E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260127782E+02 ( 0.47086E+00/electron) + hartree energy : 0.4595700648E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260667467E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009681380E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483892054E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454592870E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211410574E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9191401297E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803124298E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476892052E+00 + + orbital energies: + 0.6143829E+00 ( 16.718eV) + 0.5949755E+00 ( 16.190eV) + 0.5784879E+00 ( 15.742eV) + 0.5675264E+00 ( 15.443eV) + 0.5564076E+00 ( 15.141eV) + 0.5359718E+00 ( 14.585eV) + 0.5247152E+00 ( 14.278eV) + 0.5208311E+00 ( 14.173eV) + 0.4952742E+00 ( 13.477eV) + 0.4876879E+00 ( 13.271eV) + 0.4719039E+00 ( 12.841eV) + 0.4570530E+00 ( 12.437eV) + 0.4538314E+00 ( 12.349eV) + 0.4340652E+00 ( 11.812eV) + 0.4291478E+00 ( 11.678eV) + 0.4157777E+00 ( 11.314eV) + 0.4109657E+00 ( 11.183eV) + 0.3995495E+00 ( 10.872eV) + 0.3841622E+00 ( 10.454eV) + 0.3590368E+00 ( 9.770eV) + 0.3569950E+00 ( 9.714eV) + 0.3376662E+00 ( 9.188eV) + 0.3278279E+00 ( 8.921eV) + 0.3164607E+00 ( 8.611eV) + 0.2977092E+00 ( 8.101eV) + 0.2974803E+00 ( 8.095eV) + 0.2833133E+00 ( 7.709eV) + 0.2783752E+00 ( 7.575eV) + 0.2528203E+00 ( 6.880eV) + 0.2271357E+00 ( 6.181eV) + 0.2057448E+00 ( 5.599eV) + 0.2020989E+00 ( 5.499eV) + 0.1884967E+00 ( 5.129eV) + 0.1728050E+00 ( 4.702eV) + 0.1588118E+00 ( 4.322eV) + 0.1359807E+00 ( 3.700eV) + -0.7307650E-01 ( -1.989eV) + -0.7748433E-01 ( -2.108eV) + -0.1293519E+00 ( -3.520eV) + -0.1512557E+00 ( -4.116eV) + -0.1520257E+00 ( -4.137eV) + -0.1760689E+00 ( -4.791eV) + -0.1818737E+00 ( -4.949eV) + -0.2467885E+00 ( -6.716eV) + -0.2516439E+00 ( -6.848eV) + -0.2812945E+00 ( -7.654eV) + -0.3034095E+00 ( -8.256eV) + -0.4065636E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992984E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304716E+01 + main loop : 0.889304E+01 + epilogue : 0.378578E-01 + total : 0.119781E+02 + cputime/step: 0.164686E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.681138E-01 0.126137E-02 + dot products : 0.180622E+01 0.334484E-01 + geodesic : 0.161134E+01 0.298396E-01 + ffm_dgemm : 0.297716E+00 0.551327E-02 + fmf_dgemm : 0.123114E+01 0.227988E-01 + m_diagonalize : 0.290093E-01 0.537210E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190330E+00 0.352463E-02 + local pseudopotentials : 0.597000E-03 0.110556E-04 + non-local pseudopotentials : 0.233405E+01 0.432232E-01 + hartree potentials : 0.882745E-02 0.163471E-03 + ion-ion interaction : 0.884794E+00 0.163851E-01 + structure factors : 0.731564E-01 0.135475E-02 + phase factors : 0.698566E-04 0.129364E-05 + masking and packing : 0.248748E+00 0.460644E-02 + queue fft : 0.249292E+01 0.461651E-01 + queue fft (serial) : 0.133148E+01 0.246571E-01 + queue fft (message passing): 0.944806E+00 0.174964E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:00 2011 <<< +warning: line search wanted E= -208.899455 found E= -208.894734 Backtracked to alpha= 0.01 + + -------- + Step 125 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06215620 5.24380727 3.33626575 + 2 Si 14.0000 4.11503676 5.44304005 7.50838965 + 3 Si 14.0000 1.09438071 9.73250841 4.38071641 + 4 Si 14.0000 4.08281224 0.95433890 6.46393900 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79892993 7.61529718 8.96679444 + 7 Mg 12.0000 4.37826302 3.07155014 1.87786097 + 8 O 8.0000 1.00181967 8.18827186 1.87138150 + 9 O 8.0000 4.17537329 2.49857546 8.97327391 + 10 O 8.0000 3.57110072 6.66332448 4.34467521 + 11 O 8.0000 1.60609224 4.02352283 6.49998019 + 12 O 8.0000 1.60351026 4.40152913 0.47439273 + 13 O 8.0000 3.57368269 6.28531818 10.37026268 + 14 O 8.0000 1.71954733 1.35600229 2.72433454 + 15 O 8.0000 3.45764563 9.33084502 8.12032086 + 16 O 8.0000 4.50894780 10.30334806 3.95913215 + 17 O 8.0000 0.66824516 0.38349926 6.88552325 + 18 O 8.0000 -0.01908469 7.30336280 5.85548186 + 19 O 8.0000 5.19627765 3.38348452 4.98917355 + 20 H 1.0000 4.44133334 7.11811718 2.64196540 + 21 H 1.0000 0.73585962 3.56873014 8.20269000 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.273 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.075 gamma= 92.765 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.273 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.075 gamma= 92.765 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492729 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992984E+03 -0.38686E-09 0.34846E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992984E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260127764E+02 ( 0.47086E+00/electron) + hartree energy : 0.4595700627E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260667459E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009681380E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483892050E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454592870E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211410025E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9191401255E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803124287E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476892059E+00 + + orbital energies: + 0.6143830E+00 ( 16.718eV) + 0.5949754E+00 ( 16.190eV) + 0.5784879E+00 ( 15.742eV) + 0.5675264E+00 ( 15.443eV) + 0.5564076E+00 ( 15.141eV) + 0.5359718E+00 ( 14.585eV) + 0.5247152E+00 ( 14.278eV) + 0.5208311E+00 ( 14.173eV) + 0.4952742E+00 ( 13.477eV) + 0.4876879E+00 ( 13.271eV) + 0.4719039E+00 ( 12.841eV) + 0.4570530E+00 ( 12.437eV) + 0.4538314E+00 ( 12.349eV) + 0.4340652E+00 ( 11.812eV) + 0.4291478E+00 ( 11.678eV) + 0.4157777E+00 ( 11.314eV) + 0.4109657E+00 ( 11.183eV) + 0.3995495E+00 ( 10.872eV) + 0.3841622E+00 ( 10.454eV) + 0.3590368E+00 ( 9.770eV) + 0.3569950E+00 ( 9.714eV) + 0.3376662E+00 ( 9.188eV) + 0.3278279E+00 ( 8.921eV) + 0.3164607E+00 ( 8.611eV) + 0.2977093E+00 ( 8.101eV) + 0.2974803E+00 ( 8.095eV) + 0.2833133E+00 ( 7.709eV) + 0.2783752E+00 ( 7.575eV) + 0.2528203E+00 ( 6.880eV) + 0.2271358E+00 ( 6.181eV) + 0.2057449E+00 ( 5.599eV) + 0.2020989E+00 ( 5.499eV) + 0.1884967E+00 ( 5.129eV) + 0.1728050E+00 ( 4.702eV) + 0.1588118E+00 ( 4.322eV) + 0.1359807E+00 ( 3.700eV) + -0.7307654E-01 ( -1.989eV) + -0.7748435E-01 ( -2.108eV) + -0.1293520E+00 ( -3.520eV) + -0.1512557E+00 ( -4.116eV) + -0.1520257E+00 ( -4.137eV) + -0.1760689E+00 ( -4.791eV) + -0.1818737E+00 ( -4.949eV) + -0.2467885E+00 ( -6.716eV) + -0.2516439E+00 ( -6.848eV) + -0.2812945E+00 ( -7.654eV) + -0.3034095E+00 ( -8.256eV) + -0.4065636E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992984E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00066 -0.00500 0.00973 ) + 2 Si ( -0.00066 0.00500 -0.00973 ) + 3 Si ( 0.00393 0.00647 -0.00649 ) + 4 Si ( -0.00393 -0.00647 0.00649 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01113 0.00253 -0.00089 ) + 7 Mg ( 0.01113 -0.00253 0.00089 ) + 8 O ( 0.01052 -0.00118 0.00906 ) + 9 O ( -0.01052 0.00118 -0.00906 ) + 10 O ( 0.01510 0.00308 -0.00183 ) + 11 O ( -0.01510 -0.00308 0.00183 ) + 12 O ( 0.01058 -0.01565 -0.01187 ) + 13 O ( -0.01058 0.01565 0.01187 ) + 14 O ( 0.00264 -0.00351 0.02129 ) + 15 O ( -0.00264 0.00351 -0.02129 ) + 16 O ( -0.04226 -0.02056 0.02532 ) + 17 O ( 0.04226 0.02056 -0.02532 ) + 18 O ( 0.01148 0.00572 -0.01794 ) + 19 O ( -0.01148 -0.00572 0.01794 ) + 20 H ( 0.00324 0.01055 -0.00488 ) + 21 H ( -0.00324 -0.01055 0.00488 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102355E+00 + |F|/nion = 0.487405E-02 + max|Fatom|= 0.533853E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04718 0.03308 -0.03132 ) + ( 0.04856 0.02039 -0.02514 ) + ( -0.02626 -0.01973 0.07729 ) + =================================================== + |S| = 0.12149E+00 + pressure = 0.483E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04140 + dE/db = 0.02007 + dE/dc = 0.08067 + dE/dalpha = 0.26177 + dE/dbeta = 0.21373 + dE/dgamma = -0.33295 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222979E+00 + main loop : 0.560678E+01 + epilogue : 0.373590E-01 + total : 0.586712E+01 + cputime/step: 0.140169E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.348949E-01 0.872374E-02 + dot products : 0.381456E+00 0.953639E-01 + geodesic : 0.478048E-01 0.119512E-01 + ffm_dgemm : 0.136528E-01 0.341320E-02 + fmf_dgemm : 0.438650E-01 0.109662E-01 + m_diagonalize : 0.235605E-02 0.589013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141008E-01 0.352520E-02 + local pseudopotentials : 0.443196E-02 0.110799E-02 + non-local pseudopotentials : 0.611061E+00 0.152765E+00 + hartree potentials : 0.697136E-03 0.174284E-03 + ion-ion interaction : 0.123798E+01 0.309494E+00 + structure factors : 0.327976E-01 0.819939E-02 + phase factors : 0.739098E-04 0.184774E-04 + masking and packing : 0.450821E-01 0.112705E-01 + queue fft : 0.186328E+00 0.465820E-01 + queue fft (serial) : 0.990756E-01 0.247689E-01 + queue fft (message passing): 0.709579E-01 0.177395E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:06 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 125 -208.89929840 -1.5D-04 0.30681 0.10851 0.00022 0.00176 10130.5 + ok ok + + Restricting overall step due to large component. alpha= 0.88 + Restricting overall step due to uphill motion. alpha= 0.80 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971142393630 48.00000000000001 2.8857606369570021E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.546 -0.343 0.865 > + a2=< -0.086 10.945 0.044 > + a3=< -1.287 0.013 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.612 b= 10.946 c= 10.042 + alpha= 89.634 beta= 89.841 gamma= 93.390 + omega= 725.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62519160 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871372E+03 -0.33534E-04 0.26883E-02 + 20 -0.2088871987E+03 -0.44102E-06 0.25875E-05 + 30 -0.2088871996E+03 -0.91928E-08 0.30733E-07 + 40 -0.2088871996E+03 -0.76295E-09 0.23086E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088871996E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2267558170E+02 ( 0.47241E+00/electron) + hartree energy : 0.4600738167E+02 ( 0.95849E+00/electron) + exc-corr energy : -0.5263031012E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009874188E+03 ( -0.95708E+01/ion) + + kinetic (planewave) : 0.1484740207E+03 ( 0.30932E+01/electron) + V_local (planewave) : -0.1455481496E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4202723458E+01 ( -0.87557E-01/electron) + V_Coul (planewave) : 0.9201476333E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6806232923E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8472757618E+00 + + orbital energies: + 0.6152932E+00 ( 16.743eV) + 0.5975837E+00 ( 16.261eV) + 0.5784356E+00 ( 15.740eV) + 0.5687467E+00 ( 15.477eV) + 0.5574146E+00 ( 15.168eV) + 0.5359396E+00 ( 14.584eV) + 0.5257534E+00 ( 14.307eV) + 0.5221977E+00 ( 14.210eV) + 0.4968688E+00 ( 13.521eV) + 0.4893590E+00 ( 13.316eV) + 0.4740707E+00 ( 12.900eV) + 0.4590110E+00 ( 12.490eV) + 0.4538912E+00 ( 12.351eV) + 0.4356778E+00 ( 11.855eV) + 0.4282953E+00 ( 11.655eV) + 0.4177704E+00 ( 11.368eV) + 0.4110311E+00 ( 11.185eV) + 0.4010183E+00 ( 10.912eV) + 0.3851375E+00 ( 10.480eV) + 0.3602234E+00 ( 9.802eV) + 0.3590474E+00 ( 9.770eV) + 0.3379617E+00 ( 9.196eV) + 0.3288188E+00 ( 8.948eV) + 0.3177071E+00 ( 8.645eV) + 0.2978852E+00 ( 8.106eV) + 0.2977803E+00 ( 8.103eV) + 0.2839623E+00 ( 7.727eV) + 0.2780823E+00 ( 7.567eV) + 0.2524520E+00 ( 6.870eV) + 0.2277984E+00 ( 6.199eV) + 0.2060510E+00 ( 5.607eV) + 0.2026254E+00 ( 5.514eV) + 0.1889287E+00 ( 5.141eV) + 0.1735408E+00 ( 4.722eV) + 0.1600008E+00 ( 4.354eV) + 0.1366476E+00 ( 3.718eV) + -0.7263262E-01 ( -1.976eV) + -0.7701898E-01 ( -2.096eV) + -0.1276958E+00 ( -3.475eV) + -0.1511490E+00 ( -4.113eV) + -0.1512674E+00 ( -4.116eV) + -0.1759097E+00 ( -4.787eV) + -0.1806548E+00 ( -4.916eV) + -0.2467874E+00 ( -6.715eV) + -0.2519087E+00 ( -6.855eV) + -0.2805699E+00 ( -7.635eV) + -0.3032392E+00 ( -8.252eV) + -0.4063844E+00 ( -11.058eV) + + Total PSPW energy : -0.2088871996E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307061E+01 + main loop : 0.125852E+02 + epilogue : 0.375268E-01 + total : 0.156933E+02 + cputime/step: 0.151629E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101939E+00 0.122819E-02 + dot products : 0.238702E+01 0.287592E-01 + geodesic : 0.228495E+01 0.275295E-01 + ffm_dgemm : 0.431121E+00 0.519423E-02 + fmf_dgemm : 0.179610E+01 0.216397E-01 + m_diagonalize : 0.428314E-01 0.516041E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292724E+00 0.352680E-02 + local pseudopotentials : 0.616074E-03 0.742257E-05 + non-local pseudopotentials : 0.318404E+01 0.383620E-01 + hartree potentials : 0.130663E-01 0.157425E-03 + ion-ion interaction : 0.118028E+01 0.142202E-01 + structure factors : 0.984259E-01 0.118585E-02 + phase factors : 0.526905E-04 0.634825E-06 + masking and packing : 0.367491E+00 0.442761E-02 + queue fft : 0.375571E+01 0.452496E-01 + queue fft (serial) : 0.206030E+01 0.248228E-01 + queue fft (message passing): 0.138748E+01 0.167166E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:22 2011 <<< + Line search: + step= 0.80 grad=-8.3D-03 hess= 2.9D-02 energy= -208.887200 mode=bracket + new step= 0.14 predicted energy= -208.899878 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.286 0.848 > + a2=< -0.083 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.687 beta= 90.034 gamma= 92.875 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496483 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954420E+03 -0.23198E-04 0.18737E-02 + 20 -0.2088954855E+03 -0.32836E-06 0.18162E-05 + 30 -0.2088954862E+03 -0.70411E-08 0.23169E-07 + 40 -0.2088954862E+03 -0.79331E-09 0.15475E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954862E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261464823E+02 ( 0.47114E+00/electron) + hartree energy : 0.4596409373E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5261049047E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009718117E+03 ( -0.95701E+01/ion) + + kinetic (planewave) : 0.1484001169E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454695431E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4207851545E+01 ( -0.87664E-01/electron) + V_Coul (planewave) : 0.9192818746E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803626151E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476103072E+00 + + orbital energies: + 0.6144595E+00 ( 16.720eV) + 0.5953965E+00 ( 16.202eV) + 0.5783923E+00 ( 15.739eV) + 0.5676216E+00 ( 15.446eV) + 0.5565328E+00 ( 15.144eV) + 0.5361060E+00 ( 14.588eV) + 0.5249675E+00 ( 14.285eV) + 0.5211390E+00 ( 14.181eV) + 0.4955153E+00 ( 13.484eV) + 0.4879704E+00 ( 13.278eV) + 0.4724233E+00 ( 12.855eV) + 0.4575013E+00 ( 12.449eV) + 0.4538557E+00 ( 12.350eV) + 0.4343732E+00 ( 11.820eV) + 0.4290170E+00 ( 11.674eV) + 0.4161253E+00 ( 11.323eV) + 0.4109743E+00 ( 11.183eV) + 0.3998621E+00 ( 10.881eV) + 0.3843060E+00 ( 10.458eV) + 0.3592521E+00 ( 9.776eV) + 0.3573924E+00 ( 9.725eV) + 0.3377986E+00 ( 9.192eV) + 0.3280571E+00 ( 8.927eV) + 0.3166939E+00 ( 8.618eV) + 0.2977391E+00 ( 8.102eV) + 0.2975021E+00 ( 8.096eV) + 0.2833948E+00 ( 7.712eV) + 0.2782718E+00 ( 7.572eV) + 0.2527226E+00 ( 6.877eV) + 0.2272698E+00 ( 6.184eV) + 0.2056999E+00 ( 5.597eV) + 0.2022091E+00 ( 5.502eV) + 0.1885845E+00 ( 5.132eV) + 0.1730169E+00 ( 4.708eV) + 0.1590340E+00 ( 4.328eV) + 0.1361081E+00 ( 3.704eV) + -0.7301669E-01 ( -1.987eV) + -0.7744621E-01 ( -2.107eV) + -0.1290592E+00 ( -3.512eV) + -0.1512525E+00 ( -4.116eV) + -0.1519143E+00 ( -4.134eV) + -0.1760364E+00 ( -4.790eV) + -0.1816685E+00 ( -4.943eV) + -0.2467693E+00 ( -6.715eV) + -0.2516909E+00 ( -6.849eV) + -0.2811923E+00 ( -7.652eV) + -0.3033847E+00 ( -8.256eV) + -0.4065308E+00 ( -11.062eV) + + Total PSPW energy : -0.2088954862E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304763E+01 + main loop : 0.134069E+02 + epilogue : 0.368929E-01 + total : 0.164915E+02 + cputime/step: 0.161529E+00 ( 83 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.102851E+00 0.123917E-02 + dot products : 0.272730E+01 0.328591E-01 + geodesic : 0.249861E+01 0.301038E-01 + ffm_dgemm : 0.426965E+00 0.514416E-02 + fmf_dgemm : 0.189653E+01 0.228497E-01 + m_diagonalize : 0.415566E-01 0.500682E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292351E+00 0.352230E-02 + local pseudopotentials : 0.633001E-03 0.762652E-05 + non-local pseudopotentials : 0.357560E+01 0.430795E-01 + hartree potentials : 0.137551E-01 0.165724E-03 + ion-ion interaction : 0.117944E+01 0.142101E-01 + structure factors : 0.102660E+00 0.123687E-02 + phase factors : 0.708103E-04 0.853136E-06 + masking and packing : 0.387219E+00 0.466529E-02 + queue fft : 0.384124E+01 0.462800E-01 + queue fft (serial) : 0.205185E+01 0.247211E-01 + queue fft (message passing): 0.146418E+01 0.176407E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995847745893 48.00000000000000 4.1522541074812125E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.065 gamma= 92.792 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493632 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945891E+03 -0.74140E-06 0.48772E-04 + 20 -0.2088945905E+03 -0.10709E-07 0.59458E-07 + 30 -0.2088945905E+03 -0.99361E-09 0.56070E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945905E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260520366E+02 ( 0.47094E+00/electron) + hartree energy : 0.4595535987E+02 ( 0.95740E+00/electron) + exc-corr energy : -0.5260691502E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009690677E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483821461E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454512835E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4204830250E+01 ( -0.87601E-01/electron) + V_Coul (planewave) : 0.9191071973E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803154840E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476555013E+00 + + orbital energies: + 0.6143262E+00 ( 16.717eV) + 0.5950081E+00 ( 16.191eV) + 0.5784460E+00 ( 15.740eV) + 0.5676142E+00 ( 15.446eV) + 0.5564416E+00 ( 15.142eV) + 0.5362202E+00 ( 14.591eV) + 0.5249254E+00 ( 14.284eV) + 0.5209492E+00 ( 14.176eV) + 0.4953562E+00 ( 13.479eV) + 0.4876738E+00 ( 13.270eV) + 0.4720856E+00 ( 12.846eV) + 0.4572039E+00 ( 12.441eV) + 0.4538479E+00 ( 12.350eV) + 0.4341823E+00 ( 11.815eV) + 0.4291197E+00 ( 11.677eV) + 0.4158717E+00 ( 11.317eV) + 0.4109538E+00 ( 11.183eV) + 0.3996201E+00 ( 10.874eV) + 0.3841988E+00 ( 10.455eV) + 0.3591689E+00 ( 9.774eV) + 0.3571253E+00 ( 9.718eV) + 0.3377931E+00 ( 9.192eV) + 0.3277918E+00 ( 8.920eV) + 0.3165463E+00 ( 8.614eV) + 0.2977745E+00 ( 8.103eV) + 0.2974888E+00 ( 8.095eV) + 0.2833392E+00 ( 7.710eV) + 0.2783656E+00 ( 7.575eV) + 0.2527700E+00 ( 6.878eV) + 0.2272052E+00 ( 6.183eV) + 0.2057293E+00 ( 5.598eV) + 0.2021850E+00 ( 5.502eV) + 0.1884804E+00 ( 5.129eV) + 0.1729134E+00 ( 4.705eV) + 0.1588292E+00 ( 4.322eV) + 0.1360114E+00 ( 3.701eV) + -0.7307732E-01 ( -1.989eV) + -0.7749355E-01 ( -2.109eV) + -0.1292999E+00 ( -3.518eV) + -0.1512914E+00 ( -4.117eV) + -0.1520376E+00 ( -4.137eV) + -0.1761023E+00 ( -4.792eV) + -0.1818587E+00 ( -4.949eV) + -0.2468056E+00 ( -6.716eV) + -0.2516742E+00 ( -6.848eV) + -0.2812881E+00 ( -7.654eV) + -0.3034403E+00 ( -8.257eV) + -0.4065912E+00 ( -11.064eV) + + Total PSPW energy : -0.2088945905E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306120E+01 + main loop : 0.940879E+01 + epilogue : 0.368202E-01 + total : 0.125068E+02 + cputime/step: 0.156813E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.736537E-01 0.122756E-02 + dot products : 0.181527E+01 0.302546E-01 + geodesic : 0.164570E+01 0.274284E-01 + ffm_dgemm : 0.314950E+00 0.524916E-02 + fmf_dgemm : 0.137428E+01 0.229046E-01 + m_diagonalize : 0.310445E-01 0.517408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211431E+00 0.352384E-02 + local pseudopotentials : 0.633955E-03 0.105659E-04 + non-local pseudopotentials : 0.248666E+01 0.414444E-01 + hartree potentials : 0.987172E-02 0.164529E-03 + ion-ion interaction : 0.884616E+00 0.147436E-01 + structure factors : 0.738482E-01 0.123080E-02 + phase factors : 0.598431E-04 0.997384E-06 + masking and packing : 0.274349E+00 0.457249E-02 + queue fft : 0.272040E+01 0.453400E-01 + queue fft (serial) : 0.147797E+01 0.246328E-01 + queue fft (message passing): 0.101601E+01 0.169335E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.737 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067265E+03 -0.73972E-06 0.38111E-04 + 20 -0.2089067279E+03 -0.83315E-08 0.36098E-07 + 30 -0.2089067279E+03 -0.80331E-09 0.42474E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067279E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259643965E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596065101E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260697588E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009672009E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1484015837E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454746780E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4220107865E+01 ( -0.87919E-01/electron) + V_Coul (planewave) : 0.9192130203E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803166030E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477345114E+00 + + orbital energies: + 0.6143160E+00 ( 16.717eV) + 0.5948125E+00 ( 16.186eV) + 0.5785795E+00 ( 15.744eV) + 0.5674623E+00 ( 15.442eV) + 0.5562288E+00 ( 15.136eV) + 0.5354976E+00 ( 14.572eV) + 0.5245352E+00 ( 14.273eV) + 0.5207046E+00 ( 14.169eV) + 0.4951829E+00 ( 13.475eV) + 0.4877435E+00 ( 13.272eV) + 0.4719233E+00 ( 12.842eV) + 0.4569766E+00 ( 12.435eV) + 0.4537937E+00 ( 12.348eV) + 0.4339491E+00 ( 11.808eV) + 0.4292924E+00 ( 11.682eV) + 0.4156082E+00 ( 11.309eV) + 0.4108817E+00 ( 11.181eV) + 0.3995240E+00 ( 10.872eV) + 0.3841303E+00 ( 10.453eV) + 0.3589502E+00 ( 9.768eV) + 0.3568884E+00 ( 9.712eV) + 0.3375745E+00 ( 9.186eV) + 0.3278228E+00 ( 8.921eV) + 0.3163143E+00 ( 8.607eV) + 0.2974940E+00 ( 8.095eV) + 0.2974422E+00 ( 8.094eV) + 0.2832005E+00 ( 7.706eV) + 0.2784579E+00 ( 7.577eV) + 0.2529014E+00 ( 6.882eV) + 0.2271023E+00 ( 6.180eV) + 0.2057469E+00 ( 5.599eV) + 0.2019968E+00 ( 5.497eV) + 0.1884036E+00 ( 5.127eV) + 0.1727660E+00 ( 4.701eV) + 0.1586722E+00 ( 4.318eV) + 0.1358875E+00 ( 3.698eV) + -0.7303984E-01 ( -1.988eV) + -0.7743599E-01 ( -2.107eV) + -0.1293712E+00 ( -3.520eV) + -0.1511991E+00 ( -4.114eV) + -0.1519958E+00 ( -4.136eV) + -0.1760554E+00 ( -4.791eV) + -0.1818976E+00 ( -4.950eV) + -0.2467393E+00 ( -6.714eV) + -0.2515721E+00 ( -6.846eV) + -0.2812835E+00 ( -7.654eV) + -0.3033980E+00 ( -8.256eV) + -0.4065564E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067279E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304444E+01 + main loop : 0.963480E+01 + epilogue : 0.387270E-01 + total : 0.127180E+02 + cputime/step: 0.160580E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.739675E-01 0.123279E-02 + dot products : 0.198707E+01 0.331178E-01 + geodesic : 0.172257E+01 0.287096E-01 + ffm_dgemm : 0.316691E+00 0.527818E-02 + fmf_dgemm : 0.129821E+01 0.216368E-01 + m_diagonalize : 0.309157E-01 0.515262E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211576E+00 0.352627E-02 + local pseudopotentials : 0.578880E-03 0.964801E-05 + non-local pseudopotentials : 0.253643E+01 0.422739E-01 + hartree potentials : 0.945711E-02 0.157619E-03 + ion-ion interaction : 0.884692E+00 0.147449E-01 + structure factors : 0.765507E-01 0.127585E-02 + phase factors : 0.619888E-04 0.103315E-05 + masking and packing : 0.275368E+00 0.458946E-02 + queue fft : 0.276454E+01 0.460757E-01 + queue fft (serial) : 0.148264E+01 0.247106E-01 + queue fft (message passing): 0.104047E+01 0.173411E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991135508798 47.99999999999999 8.8644912018764899E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.264 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.956 c= 10.043 + alpha= 89.706 beta= 90.106 gamma= 92.682 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490167 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088977737E+03 -0.42571E-06 0.26031E-04 + 20 -0.2088977745E+03 -0.64565E-08 0.33033E-07 + 30 -0.2088977745E+03 -0.92692E-09 0.22835E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088977745E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259059318E+02 ( 0.47064E+00/electron) + hartree energy : 0.4594641315E+02 ( 0.95722E+00/electron) + exc-corr energy : -0.5260293079E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009653043E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483672378E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454388040E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4204386492E+01 ( -0.87591E-01/electron) + V_Coul (planewave) : 0.9189282630E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6802628047E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477386685E+00 + + orbital energies: + 0.6143359E+00 ( 16.717eV) + 0.5945028E+00 ( 16.177eV) + 0.5787335E+00 ( 15.748eV) + 0.5676943E+00 ( 15.448eV) + 0.5565331E+00 ( 15.144eV) + 0.5355150E+00 ( 14.572eV) + 0.5245270E+00 ( 14.273eV) + 0.5205744E+00 ( 14.166eV) + 0.4951950E+00 ( 13.475eV) + 0.4876397E+00 ( 13.269eV) + 0.4718073E+00 ( 12.839eV) + 0.4567923E+00 ( 12.430eV) + 0.4538806E+00 ( 12.351eV) + 0.4338359E+00 ( 11.805eV) + 0.4294616E+00 ( 11.686eV) + 0.4154017E+00 ( 11.304eV) + 0.4108140E+00 ( 11.179eV) + 0.3994392E+00 ( 10.869eV) + 0.3840161E+00 ( 10.450eV) + 0.3588627E+00 ( 9.765eV) + 0.3567486E+00 ( 9.708eV) + 0.3375839E+00 ( 9.186eV) + 0.3277383E+00 ( 8.918eV) + 0.3161818E+00 ( 8.604eV) + 0.2974583E+00 ( 8.094eV) + 0.2974562E+00 ( 8.094eV) + 0.2830947E+00 ( 7.703eV) + 0.2784930E+00 ( 7.578eV) + 0.2529042E+00 ( 6.882eV) + 0.2272141E+00 ( 6.183eV) + 0.2057663E+00 ( 5.599eV) + 0.2019751E+00 ( 5.496eV) + 0.1883211E+00 ( 5.125eV) + 0.1726495E+00 ( 4.698eV) + 0.1584590E+00 ( 4.312eV) + 0.1358002E+00 ( 3.695eV) + -0.7318821E-01 ( -1.992eV) + -0.7754529E-01 ( -2.110eV) + -0.1296137E+00 ( -3.527eV) + -0.1513159E+00 ( -4.118eV) + -0.1521690E+00 ( -4.141eV) + -0.1761664E+00 ( -4.794eV) + -0.1820784E+00 ( -4.955eV) + -0.2468662E+00 ( -6.718eV) + -0.2516256E+00 ( -6.847eV) + -0.2813981E+00 ( -7.657eV) + -0.3034888E+00 ( -8.258eV) + -0.4066538E+00 ( -11.066eV) + + Total PSPW energy : -0.2088977745E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305572E+01 + main loop : 0.931869E+01 + epilogue : 0.387170E-01 + total : 0.124131E+02 + cputime/step: 0.160667E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.722172E-01 0.124512E-02 + dot products : 0.183072E+01 0.315641E-01 + geodesic : 0.163424E+01 0.281766E-01 + ffm_dgemm : 0.306547E+00 0.528530E-02 + fmf_dgemm : 0.133808E+01 0.230703E-01 + m_diagonalize : 0.300586E-01 0.518252E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205088E+00 0.353601E-02 + local pseudopotentials : 0.597954E-03 0.103095E-04 + non-local pseudopotentials : 0.248216E+01 0.427958E-01 + hartree potentials : 0.962758E-02 0.165993E-03 + ion-ion interaction : 0.884784E+00 0.152549E-01 + structure factors : 0.740387E-01 0.127653E-02 + phase factors : 0.641346E-04 0.110577E-05 + masking and packing : 0.270876E+00 0.467028E-02 + queue fft : 0.266641E+01 0.459725E-01 + queue fft (serial) : 0.143327E+01 0.247116E-01 + queue fft (message passing): 0.100812E+01 0.173814E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:16 2011 <<< +warning: line search wanted E= -208.899878 found E= -208.895486 Flipped sign to alpha=-0.04 + + -------- + Step 126 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06214920 5.24467384 3.33584915 + 2 Si 14.0000 4.11524247 5.44529175 7.50775658 + 3 Si 14.0000 1.09438185 9.73346134 4.38042022 + 4 Si 14.0000 4.08300982 0.95650425 6.46318551 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888163 7.61623333 8.96643569 + 7 Mg 12.0000 4.37851003 3.07373225 1.87717005 + 8 O 8.0000 1.00201747 8.18930101 1.87097338 + 9 O 8.0000 4.17537419 2.50066457 8.97263235 + 10 O 8.0000 3.57119598 6.66524776 4.34419650 + 11 O 8.0000 1.60619569 4.02471783 6.49940923 + 12 O 8.0000 1.60342255 4.40228143 0.47419154 + 13 O 8.0000 3.57396912 6.28768416 10.36941420 + 14 O 8.0000 1.71967001 1.35683479 2.72390537 + 15 O 8.0000 3.45772166 9.33313079 8.11970036 + 16 O 8.0000 4.50952984 10.30606125 3.95822384 + 17 O 8.0000 0.66786183 0.38390433 6.88538190 + 18 O 8.0000 -0.01931341 7.30368320 5.85544246 + 19 O 8.0000 5.19670508 3.38628239 4.98816327 + 20 H 1.0000 4.44194944 7.12057902 2.64162847 + 21 H 1.0000 0.73544222 3.56938656 8.20197726 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.270 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.737 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.737 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491851 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067269E+03 -0.51874E-06 0.28748E-04 + 20 -0.2089067279E+03 -0.72879E-08 0.40190E-07 + 30 -0.2089067279E+03 -0.91650E-09 0.25564E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067279E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259643822E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596064942E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260697655E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009672009E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1484015863E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454746844E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4220101768E+01 ( -0.87919E-01/electron) + V_Coul (planewave) : 0.9192129884E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803166081E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477345237E+00 + + orbital energies: + 0.6143160E+00 ( 16.717eV) + 0.5948126E+00 ( 16.186eV) + 0.5785795E+00 ( 15.744eV) + 0.5674625E+00 ( 15.442eV) + 0.5562289E+00 ( 15.136eV) + 0.5354975E+00 ( 14.572eV) + 0.5245352E+00 ( 14.273eV) + 0.5207045E+00 ( 14.169eV) + 0.4951829E+00 ( 13.475eV) + 0.4877436E+00 ( 13.272eV) + 0.4719235E+00 ( 12.842eV) + 0.4569768E+00 ( 12.435eV) + 0.4537935E+00 ( 12.348eV) + 0.4339491E+00 ( 11.808eV) + 0.4292924E+00 ( 11.682eV) + 0.4156080E+00 ( 11.309eV) + 0.4108816E+00 ( 11.181eV) + 0.3995238E+00 ( 10.872eV) + 0.3841303E+00 ( 10.453eV) + 0.3589504E+00 ( 9.768eV) + 0.3568883E+00 ( 9.712eV) + 0.3375745E+00 ( 9.186eV) + 0.3278229E+00 ( 8.921eV) + 0.3163141E+00 ( 8.607eV) + 0.2974938E+00 ( 8.095eV) + 0.2974423E+00 ( 8.094eV) + 0.2832007E+00 ( 7.706eV) + 0.2784578E+00 ( 7.577eV) + 0.2529013E+00 ( 6.882eV) + 0.2271023E+00 ( 6.180eV) + 0.2057467E+00 ( 5.599eV) + 0.2019966E+00 ( 5.497eV) + 0.1884036E+00 ( 5.127eV) + 0.1727662E+00 ( 4.701eV) + 0.1586725E+00 ( 4.318eV) + 0.1358876E+00 ( 3.698eV) + -0.7303983E-01 ( -1.988eV) + -0.7743611E-01 ( -2.107eV) + -0.1293712E+00 ( -3.520eV) + -0.1511993E+00 ( -4.114eV) + -0.1519961E+00 ( -4.136eV) + -0.1760552E+00 ( -4.791eV) + -0.1818975E+00 ( -4.950eV) + -0.2467394E+00 ( -6.714eV) + -0.2515722E+00 ( -6.846eV) + -0.2812837E+00 ( -7.654eV) + -0.3033981E+00 ( -8.256eV) + -0.4065563E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067279E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00050 -0.00510 0.00991 ) + 2 Si ( -0.00050 0.00510 -0.00991 ) + 3 Si ( 0.00244 0.00557 -0.00578 ) + 4 Si ( -0.00244 -0.00557 0.00578 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00270 -0.00091 ) + 7 Mg ( 0.01101 -0.00270 0.00091 ) + 8 O ( 0.01599 0.00181 0.00642 ) + 9 O ( -0.01599 -0.00181 -0.00642 ) + 10 O ( 0.00831 -0.00036 0.00139 ) + 11 O ( -0.00831 0.00036 -0.00139 ) + 12 O ( 0.00245 -0.02023 -0.00797 ) + 13 O ( -0.00245 0.02023 0.00797 ) + 14 O ( 0.00316 -0.00292 0.02102 ) + 15 O ( -0.00316 0.00292 -0.02102 ) + 16 O ( -0.04069 -0.01998 0.02468 ) + 17 O ( 0.04069 0.01998 -0.02468 ) + 18 O ( 0.00826 0.00389 -0.01657 ) + 19 O ( -0.00826 -0.00389 0.01657 ) + 20 H ( 0.00351 0.01075 -0.00510 ) + 21 H ( -0.00351 -0.01075 0.00510 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980854E-01 + |F|/nion = 0.467073E-02 + max|Fatom|= 0.516136E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04654 0.03312 -0.03087 ) + ( 0.04876 0.02074 -0.02478 ) + ( -0.02556 -0.01937 0.07773 ) + =================================================== + |S| = 0.12128E+00 + pressure = 0.483E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04087 + dE/db = 0.02042 + dE/dc = 0.08105 + dE/dalpha = 0.25788 + dE/dbeta = 0.20859 + dE/dgamma = -0.33398 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304267E+01 + main loop : 0.135845E+02 + epilogue : 0.366230E-01 + total : 0.166638E+02 + cputime/step: 0.242581E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.964725E-01 0.172272E-02 + dot products : 0.200635E+01 0.358277E-01 + geodesic : 0.150801E+01 0.269287E-01 + ffm_dgemm : 0.305206E+00 0.545011E-02 + fmf_dgemm : 0.124576E+01 0.222458E-01 + m_diagonalize : 0.302713E-01 0.540559E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197401E+00 0.352501E-02 + local pseudopotentials : 0.464606E-02 0.829654E-04 + non-local pseudopotentials : 0.270979E+01 0.483891E-01 + hartree potentials : 0.912690E-02 0.162980E-03 + ion-ion interaction : 0.182959E+01 0.326712E-01 + structure factors : 0.908856E-01 0.162296E-02 + phase factors : 0.660419E-04 0.117932E-05 + masking and packing : 0.272984E+00 0.487471E-02 + queue fft : 0.257931E+01 0.460591E-01 + queue fft (serial) : 0.138854E+01 0.247953E-01 + queue fft (message passing): 0.966329E+00 0.172559E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:32 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 126 -208.90672788 -7.4D-03 0.29843 0.10496 0.00039 0.00307 10217.0 + ok + + Forcing step in negative mode 1 eval=-1.9D+03 grad=-9.5D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.46 + Restricting overall step due to uphill motion. alpha= 0.41 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966535115881 48.00000000000001 3.3464884118927785E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.345 0.856 > + a2=< -0.084 10.949 0.043 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.950 c= 10.043 + alpha= 89.666 beta= 89.948 gamma= 93.394 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62532623 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088875238E+03 -0.42373E-04 0.49633E-02 + 20 -0.2088876027E+03 -0.58117E-06 0.31646E-05 + 30 -0.2088876038E+03 -0.12265E-07 0.42669E-07 + 40 -0.2088876039E+03 -0.69784E-09 0.34293E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088876039E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2263180585E+02 ( 0.47150E+00/electron) + hartree energy : 0.4604858342E+02 ( 0.95935E+00/electron) + exc-corr energy : -0.5262296665E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2009007997E+03 ( -0.95667E+01/ion) + + kinetic (planewave) : 0.1484400877E+03 ( 0.30925E+01/electron) + V_local (planewave) : -0.1456505967E+03 ( -0.30344E+01/electron) + V_nl (planewave) : -0.4201911928E+01 ( -0.87540E-01/electron) + V_Coul (planewave) : 0.9209716683E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6805294002E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8475357553E+00 + + orbital energies: + 0.6148406E+00 ( 16.731eV) + 0.5975685E+00 ( 16.261eV) + 0.5772175E+00 ( 15.707eV) + 0.5681520E+00 ( 15.460eV) + 0.5573576E+00 ( 15.167eV) + 0.5354515E+00 ( 14.570eV) + 0.5251830E+00 ( 14.291eV) + 0.5215308E+00 ( 14.192eV) + 0.4965877E+00 ( 13.513eV) + 0.4889908E+00 ( 13.306eV) + 0.4734000E+00 ( 12.882eV) + 0.4589301E+00 ( 12.488eV) + 0.4532477E+00 ( 12.334eV) + 0.4347692E+00 ( 11.831eV) + 0.4277957E+00 ( 11.641eV) + 0.4175232E+00 ( 11.361eV) + 0.4106614E+00 ( 11.175eV) + 0.4004571E+00 ( 10.897eV) + 0.3843627E+00 ( 10.459eV) + 0.3597396E+00 ( 9.789eV) + 0.3588380E+00 ( 9.765eV) + 0.3374903E+00 ( 9.184eV) + 0.3288837E+00 ( 8.949eV) + 0.3167168E+00 ( 8.618eV) + 0.2976816E+00 ( 8.100eV) + 0.2973727E+00 ( 8.092eV) + 0.2836205E+00 ( 7.718eV) + 0.2771303E+00 ( 7.541eV) + 0.2520816E+00 ( 6.860eV) + 0.2274173E+00 ( 6.188eV) + 0.2054982E+00 ( 5.592eV) + 0.2023234E+00 ( 5.506eV) + 0.1883605E+00 ( 5.126eV) + 0.1730520E+00 ( 4.709eV) + 0.1599670E+00 ( 4.353eV) + 0.1360100E+00 ( 3.701eV) + -0.7324532E-01 ( -1.993eV) + -0.7799033E-01 ( -2.122eV) + -0.1274780E+00 ( -3.469eV) + -0.1517235E+00 ( -4.129eV) + -0.1520638E+00 ( -4.138eV) + -0.1759822E+00 ( -4.789eV) + -0.1811707E+00 ( -4.930eV) + -0.2472568E+00 ( -6.728eV) + -0.2520572E+00 ( -6.859eV) + -0.2807684E+00 ( -7.640eV) + -0.3041821E+00 ( -8.277eV) + -0.4063893E+00 ( -11.059eV) + + Total PSPW energy : -0.2088876039E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306196E+01 + main loop : 0.134232E+02 + epilogue : 0.361421E-01 + total : 0.165213E+02 + cputime/step: 0.157920E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104689E+00 0.123163E-02 + dot products : 0.266709E+01 0.313776E-01 + geodesic : 0.245688E+01 0.289044E-01 + ffm_dgemm : 0.445939E+00 0.524634E-02 + fmf_dgemm : 0.195276E+01 0.229736E-01 + m_diagonalize : 0.435905E-01 0.512830E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299181E+00 0.351978E-02 + local pseudopotentials : 0.560999E-03 0.659999E-05 + non-local pseudopotentials : 0.356960E+01 0.419953E-01 + hartree potentials : 0.133927E-01 0.157561E-03 + ion-ion interaction : 0.118076E+01 0.138913E-01 + structure factors : 0.102845E+00 0.120994E-02 + phase factors : 0.662804E-04 0.779769E-06 + masking and packing : 0.386054E+00 0.454181E-02 + queue fft : 0.391859E+01 0.461011E-01 + queue fft (serial) : 0.210482E+01 0.247626E-01 + queue fft (message passing): 0.147951E+01 0.174060E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:49 2011 <<< + Line search: + step= 0.41 grad=-1.3D-02 hess= 1.5D-01 energy= -208.887604 mode=bracket + new step= 0.05 predicted energy= -208.907031 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991564034413 48.00000000000000 8.4359655872390249E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.070 gamma= 92.810 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495728 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945967E+03 -0.32901E-04 0.39610E-02 + 20 -0.2088946591E+03 -0.47901E-06 0.24666E-05 + 30 -0.2088946601E+03 -0.10264E-07 0.35325E-07 + 40 -0.2088946601E+03 -0.88124E-09 0.27521E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946601E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260236207E+02 ( 0.47088E+00/electron) + hartree energy : 0.4596142672E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260682399E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009602312E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483815086E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454655582E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204981927E+01 ( -0.87604E-01/electron) + V_Coul (planewave) : 0.9192285344E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803145979E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476739973E+00 + + orbital energies: + 0.6142798E+00 ( 16.716eV) + 0.5950626E+00 ( 16.193eV) + 0.5783212E+00 ( 15.737eV) + 0.5675833E+00 ( 15.445eV) + 0.5564583E+00 ( 15.142eV) + 0.5361559E+00 ( 14.590eV) + 0.5248853E+00 ( 14.283eV) + 0.5209074E+00 ( 14.175eV) + 0.4953716E+00 ( 13.480eV) + 0.4876806E+00 ( 13.271eV) + 0.4720569E+00 ( 12.845eV) + 0.4572464E+00 ( 12.442eV) + 0.4537813E+00 ( 12.348eV) + 0.4341285E+00 ( 11.813eV) + 0.4290364E+00 ( 11.675eV) + 0.4158982E+00 ( 11.317eV) + 0.4109119E+00 ( 11.182eV) + 0.3995958E+00 ( 10.874eV) + 0.3841628E+00 ( 10.454eV) + 0.3591456E+00 ( 9.773eV) + 0.3571673E+00 ( 9.719eV) + 0.3377440E+00 ( 9.191eV) + 0.3278259E+00 ( 8.921eV) + 0.3164686E+00 ( 8.612eV) + 0.2977260E+00 ( 8.102eV) + 0.2974787E+00 ( 8.095eV) + 0.2833257E+00 ( 7.710eV) + 0.2782451E+00 ( 7.571eV) + 0.2527204E+00 ( 6.877eV) + 0.2271790E+00 ( 6.182eV) + 0.2056768E+00 ( 5.597eV) + 0.2021639E+00 ( 5.501eV) + 0.1884324E+00 ( 5.128eV) + 0.1728762E+00 ( 4.704eV) + 0.1588592E+00 ( 4.323eV) + 0.1359561E+00 ( 3.700eV) + -0.7313263E-01 ( -1.990eV) + -0.7758699E-01 ( -2.111eV) + -0.1292238E+00 ( -3.516eV) + -0.1513489E+00 ( -4.118eV) + -0.1521002E+00 ( -4.139eV) + -0.1761036E+00 ( -4.792eV) + -0.1818788E+00 ( -4.949eV) + -0.2468527E+00 ( -6.717eV) + -0.2516962E+00 ( -6.849eV) + -0.2812874E+00 ( -7.654eV) + -0.3035388E+00 ( -8.260eV) + -0.4065843E+00 ( -11.064eV) + + Total PSPW energy : -0.2088946601E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306113E+01 + main loop : 0.138303E+02 + epilogue : 0.375550E-01 + total : 0.169290E+02 + cputime/step: 0.162709E+00 ( 85 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104604E+00 0.123064E-02 + dot products : 0.286421E+01 0.336966E-01 + geodesic : 0.242945E+01 0.285818E-01 + ffm_dgemm : 0.440007E+00 0.517656E-02 + fmf_dgemm : 0.196044E+01 0.230640E-01 + m_diagonalize : 0.425696E-01 0.500819E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299507E+00 0.352362E-02 + local pseudopotentials : 0.604153E-03 0.710768E-05 + non-local pseudopotentials : 0.383348E+01 0.450998E-01 + hartree potentials : 0.136497E-01 0.160585E-03 + ion-ion interaction : 0.117965E+01 0.138782E-01 + structure factors : 0.105989E+00 0.124693E-02 + phase factors : 0.708103E-04 0.833063E-06 + masking and packing : 0.397214E+00 0.467310E-02 + queue fft : 0.397939E+01 0.468164E-01 + queue fft (serial) : 0.210716E+01 0.247901E-01 + queue fft (message passing): 0.153154E+01 0.180182E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.756 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991774E+03 -0.46307E-06 0.37750E-04 + 20 -0.2088991783E+03 -0.58185E-08 0.32967E-07 + 30 -0.2088991783E+03 -0.69781E-09 0.25682E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991783E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259897300E+02 ( 0.47081E+00/electron) + hartree energy : 0.4595706215E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260605269E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009654680E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483860895E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454598866E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4210922605E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9191412429E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803043155E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477015394E+00 + + orbital energies: + 0.6143551E+00 ( 16.718eV) + 0.5949431E+00 ( 16.189eV) + 0.5784553E+00 ( 15.741eV) + 0.5674957E+00 ( 15.442eV) + 0.5563929E+00 ( 15.140eV) + 0.5359620E+00 ( 14.584eV) + 0.5246887E+00 ( 14.278eV) + 0.5207954E+00 ( 14.172eV) + 0.4952412E+00 ( 13.476eV) + 0.4876519E+00 ( 13.270eV) + 0.4718622E+00 ( 12.840eV) + 0.4570222E+00 ( 12.436eV) + 0.4538110E+00 ( 12.349eV) + 0.4340139E+00 ( 11.810eV) + 0.4291461E+00 ( 11.678eV) + 0.4157408E+00 ( 11.313eV) + 0.4109553E+00 ( 11.183eV) + 0.3995108E+00 ( 10.871eV) + 0.3841322E+00 ( 10.453eV) + 0.3590069E+00 ( 9.769eV) + 0.3569595E+00 ( 9.713eV) + 0.3376513E+00 ( 9.188eV) + 0.3278170E+00 ( 8.920eV) + 0.3164149E+00 ( 8.610eV) + 0.2976976E+00 ( 8.101eV) + 0.2974680E+00 ( 8.095eV) + 0.2832949E+00 ( 7.709eV) + 0.2783561E+00 ( 7.575eV) + 0.2528141E+00 ( 6.879eV) + 0.2271161E+00 ( 6.180eV) + 0.2057233E+00 ( 5.598eV) + 0.2020838E+00 ( 5.499eV) + 0.1884769E+00 ( 5.129eV) + 0.1727828E+00 ( 4.702eV) + 0.1587896E+00 ( 4.321eV) + 0.1359537E+00 ( 3.700eV) + -0.7310383E-01 ( -1.989eV) + -0.7752135E-01 ( -2.109eV) + -0.1293730E+00 ( -3.520eV) + -0.1512759E+00 ( -4.116eV) + -0.1520631E+00 ( -4.138eV) + -0.1760772E+00 ( -4.791eV) + -0.1819088E+00 ( -4.950eV) + -0.2468051E+00 ( -6.716eV) + -0.2516456E+00 ( -6.848eV) + -0.2813129E+00 ( -7.655eV) + -0.3034409E+00 ( -8.257eV) + -0.4065682E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991783E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306141E+01 + main loop : 0.990418E+01 + epilogue : 0.388470E-01 + total : 0.130044E+02 + cputime/step: 0.170762E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.728583E-01 0.125618E-02 + dot products : 0.222594E+01 0.383782E-01 + geodesic : 0.178228E+01 0.307289E-01 + ffm_dgemm : 0.319091E+00 0.550157E-02 + fmf_dgemm : 0.131472E+01 0.226675E-01 + m_diagonalize : 0.302823E-01 0.522108E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204557E+00 0.352684E-02 + local pseudopotentials : 0.599146E-03 0.103301E-04 + non-local pseudopotentials : 0.278483E+01 0.480142E-01 + hartree potentials : 0.920701E-02 0.158742E-03 + ion-ion interaction : 0.884960E+00 0.152579E-01 + structure factors : 0.783105E-01 0.135018E-02 + phase factors : 0.770092E-04 0.132774E-05 + masking and packing : 0.275341E+00 0.474726E-02 + queue fft : 0.273258E+01 0.471134E-01 + queue fft (serial) : 0.144105E+01 0.248457E-01 + queue fft (message passing): 0.105651E+01 0.182157E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995897689888 47.99999999999999 4.1023101118753402E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.268 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.089 gamma= 92.719 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490908 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089007385E+03 -0.48583E-06 0.35892E-04 + 20 -0.2089007394E+03 -0.56413E-08 0.26845E-07 + 30 -0.2089007394E+03 -0.76616E-09 0.24672E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007394E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259579578E+02 ( 0.47075E+00/electron) + hartree energy : 0.4595169057E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5260523415E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009689276E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483841051E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454510579E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4211315398E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9190338114E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802931711E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477209148E+00 + + orbital energies: + 0.6144087E+00 ( 16.719eV) + 0.5946990E+00 ( 16.183eV) + 0.5787624E+00 ( 15.749eV) + 0.5676037E+00 ( 15.445eV) + 0.5562228E+00 ( 15.136eV) + 0.5354512E+00 ( 14.570eV) + 0.5245899E+00 ( 14.275eV) + 0.5206649E+00 ( 14.168eV) + 0.4953102E+00 ( 13.478eV) + 0.4877679E+00 ( 13.273eV) + 0.4719372E+00 ( 12.842eV) + 0.4569342E+00 ( 12.434eV) + 0.4539016E+00 ( 12.351eV) + 0.4339981E+00 ( 11.810eV) + 0.4293379E+00 ( 11.683eV) + 0.4155267E+00 ( 11.307eV) + 0.4108483E+00 ( 11.180eV) + 0.3995458E+00 ( 10.872eV) + 0.3841004E+00 ( 10.452eV) + 0.3589443E+00 ( 9.767eV) + 0.3568123E+00 ( 9.709eV) + 0.3376014E+00 ( 9.187eV) + 0.3278171E+00 ( 8.920eV) + 0.3162658E+00 ( 8.606eV) + 0.2974992E+00 ( 8.095eV) + 0.2974684E+00 ( 8.095eV) + 0.2831635E+00 ( 7.705eV) + 0.2784968E+00 ( 7.578eV) + 0.2529100E+00 ( 6.882eV) + 0.2272596E+00 ( 6.184eV) + 0.2057970E+00 ( 5.600eV) + 0.2019832E+00 ( 5.496eV) + 0.1883750E+00 ( 5.126eV) + 0.1727213E+00 ( 4.700eV) + 0.1585693E+00 ( 4.315eV) + 0.1358478E+00 ( 3.697eV) + -0.7310528E-01 ( -1.989eV) + -0.7747686E-01 ( -2.108eV) + -0.1294685E+00 ( -3.523eV) + -0.1512528E+00 ( -4.116eV) + -0.1520620E+00 ( -4.138eV) + -0.1761057E+00 ( -4.792eV) + -0.1819618E+00 ( -4.951eV) + -0.2468011E+00 ( -6.716eV) + -0.2516311E+00 ( -6.847eV) + -0.2813470E+00 ( -7.656eV) + -0.3034193E+00 ( -8.257eV) + -0.4066137E+00 ( -11.065eV) + + Total PSPW energy : -0.2089007394E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305799E+01 + main loop : 0.967869E+01 + epilogue : 0.381098E-01 + total : 0.127748E+02 + cputime/step: 0.166874E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.720828E-01 0.124281E-02 + dot products : 0.207814E+01 0.358300E-01 + geodesic : 0.163091E+01 0.281192E-01 + ffm_dgemm : 0.315604E+00 0.544145E-02 + fmf_dgemm : 0.130839E+01 0.225585E-01 + m_diagonalize : 0.296879E-01 0.511860E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204473E+00 0.352540E-02 + local pseudopotentials : 0.594139E-03 0.102438E-04 + non-local pseudopotentials : 0.270767E+01 0.466839E-01 + hartree potentials : 0.925803E-02 0.159621E-03 + ion-ion interaction : 0.884610E+00 0.152519E-01 + structure factors : 0.782707E-01 0.134949E-02 + phase factors : 0.679493E-04 0.117154E-05 + masking and packing : 0.275264E+00 0.474593E-02 + queue fft : 0.274071E+01 0.472536E-01 + queue fft (serial) : 0.144084E+01 0.248421E-01 + queue fft (message passing): 0.106070E+01 0.182879E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995445310808 48.00000000000000 4.5546891918490928E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.756 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991815E+03 -0.47348E-06 0.33429E-04 + 20 -0.2088991824E+03 -0.52007E-08 0.25438E-07 + 30 -0.2088991824E+03 -0.68911E-09 0.21443E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991824E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259899031E+02 ( 0.47081E+00/electron) + hartree energy : 0.4595651694E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260601604E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009660221E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483859449E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454587588E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4210847369E+01 ( -0.87726E-01/electron) + V_Coul (planewave) : 0.9191303389E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803038232E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477012744E+00 + + orbital energies: + 0.6143582E+00 ( 16.718eV) + 0.5949319E+00 ( 16.189eV) + 0.5784596E+00 ( 15.741eV) + 0.5674890E+00 ( 15.442eV) + 0.5563855E+00 ( 15.140eV) + 0.5359620E+00 ( 14.584eV) + 0.5246908E+00 ( 14.278eV) + 0.5208025E+00 ( 14.172eV) + 0.4952388E+00 ( 13.476eV) + 0.4876486E+00 ( 13.270eV) + 0.4718688E+00 ( 12.840eV) + 0.4570107E+00 ( 12.436eV) + 0.4538090E+00 ( 12.349eV) + 0.4340197E+00 ( 11.810eV) + 0.4291481E+00 ( 11.678eV) + 0.4157351E+00 ( 11.313eV) + 0.4109557E+00 ( 11.183eV) + 0.3995136E+00 ( 10.871eV) + 0.3841312E+00 ( 10.453eV) + 0.3590102E+00 ( 9.769eV) + 0.3569527E+00 ( 9.713eV) + 0.3376563E+00 ( 9.188eV) + 0.3278123E+00 ( 8.920eV) + 0.3164153E+00 ( 8.610eV) + 0.2976993E+00 ( 8.101eV) + 0.2974687E+00 ( 8.095eV) + 0.2832992E+00 ( 7.709eV) + 0.2783655E+00 ( 7.575eV) + 0.2528167E+00 ( 6.880eV) + 0.2271173E+00 ( 6.180eV) + 0.2057257E+00 ( 5.598eV) + 0.2020839E+00 ( 5.499eV) + 0.1884829E+00 ( 5.129eV) + 0.1727868E+00 ( 4.702eV) + 0.1587741E+00 ( 4.320eV) + 0.1359582E+00 ( 3.700eV) + -0.7310310E-01 ( -1.989eV) + -0.7751763E-01 ( -2.109eV) + -0.1293843E+00 ( -3.521eV) + -0.1512821E+00 ( -4.117eV) + -0.1520615E+00 ( -4.138eV) + -0.1760745E+00 ( -4.791eV) + -0.1819043E+00 ( -4.950eV) + -0.2468025E+00 ( -6.716eV) + -0.2516440E+00 ( -6.848eV) + -0.2813152E+00 ( -7.655eV) + -0.3034304E+00 ( -8.257eV) + -0.4065691E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991824E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306048E+01 + main loop : 0.967546E+01 + epilogue : 0.375159E-01 + total : 0.127735E+02 + cputime/step: 0.169745E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.720091E-01 0.126332E-02 + dot products : 0.209346E+01 0.367274E-01 + geodesic : 0.159966E+01 0.280642E-01 + ffm_dgemm : 0.322534E+00 0.565849E-02 + fmf_dgemm : 0.131815E+01 0.231254E-01 + m_diagonalize : 0.304909E-01 0.534928E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200899E+00 0.352455E-02 + local pseudopotentials : 0.626087E-03 0.109840E-04 + non-local pseudopotentials : 0.273129E+01 0.479174E-01 + hartree potentials : 0.963616E-02 0.169056E-03 + ion-ion interaction : 0.884856E+00 0.155238E-01 + structure factors : 0.790529E-01 0.138689E-02 + phase factors : 0.851154E-04 0.149325E-05 + masking and packing : 0.274571E+00 0.481703E-02 + queue fft : 0.271974E+01 0.477147E-01 + queue fft (serial) : 0.141908E+01 0.248962E-01 + queue fft (message passing): 0.106216E+01 0.186344E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:44 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.756 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991904E+03 -0.54642E-08 0.14093E-05 + 20 -0.2088991904E+03 -0.87672E-09 0.16836E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991904E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259901171E+02 ( 0.47081E+00/electron) + hartree energy : 0.4595541409E+02 ( 0.95740E+00/electron) + exc-corr energy : -0.5260593951E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009671288E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483856475E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454564810E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210702590E+01 ( -0.87723E-01/electron) + V_Coul (planewave) : 0.9191082818E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803028036E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477008249E+00 + + orbital energies: + 0.6143641E+00 ( 16.718eV) + 0.5949093E+00 ( 16.188eV) + 0.5784681E+00 ( 15.741eV) + 0.5674752E+00 ( 15.442eV) + 0.5563703E+00 ( 15.140eV) + 0.5359619E+00 ( 14.584eV) + 0.5246948E+00 ( 14.278eV) + 0.5208167E+00 ( 14.172eV) + 0.4952339E+00 ( 13.476eV) + 0.4876420E+00 ( 13.270eV) + 0.4718816E+00 ( 12.841eV) + 0.4569876E+00 ( 12.435eV) + 0.4538051E+00 ( 12.349eV) + 0.4340309E+00 ( 11.811eV) + 0.4291517E+00 ( 11.678eV) + 0.4157237E+00 ( 11.313eV) + 0.4109565E+00 ( 11.183eV) + 0.3995196E+00 ( 10.872eV) + 0.3841293E+00 ( 10.453eV) + 0.3590162E+00 ( 9.769eV) + 0.3569392E+00 ( 9.713eV) + 0.3376664E+00 ( 9.188eV) + 0.3278025E+00 ( 8.920eV) + 0.3164163E+00 ( 8.610eV) + 0.2977024E+00 ( 8.101eV) + 0.2974699E+00 ( 8.095eV) + 0.2833072E+00 ( 7.709eV) + 0.2783842E+00 ( 7.575eV) + 0.2528220E+00 ( 6.880eV) + 0.2271196E+00 ( 6.180eV) + 0.2057309E+00 ( 5.598eV) + 0.2020838E+00 ( 5.499eV) + 0.1884951E+00 ( 5.129eV) + 0.1727940E+00 ( 4.702eV) + 0.1587430E+00 ( 4.320eV) + 0.1359670E+00 ( 3.700eV) + -0.7310172E-01 ( -1.989eV) + -0.7751023E-01 ( -2.109eV) + -0.1294068E+00 ( -3.521eV) + -0.1512945E+00 ( -4.117eV) + -0.1520584E+00 ( -4.138eV) + -0.1760694E+00 ( -4.791eV) + -0.1818957E+00 ( -4.950eV) + -0.2467971E+00 ( -6.716eV) + -0.2516406E+00 ( -6.848eV) + -0.2813202E+00 ( -7.655eV) + -0.3034098E+00 ( -8.256eV) + -0.4065714E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991904E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223072E+00 + main loop : 0.541498E+01 + epilogue : 0.373390E-01 + total : 0.567539E+01 + cputime/step: 0.164090E+00 ( 33 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.418193E-01 0.126725E-02 + dot products : 0.108282E+01 0.328129E-01 + geodesic : 0.893946E+00 0.270893E-01 + ffm_dgemm : 0.173702E+00 0.526368E-02 + fmf_dgemm : 0.708019E+00 0.214551E-01 + m_diagonalize : 0.167389E-01 0.507239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116297E+00 0.352415E-02 + local pseudopotentials : 0.597954E-03 0.181198E-04 + non-local pseudopotentials : 0.143664E+01 0.435345E-01 + hartree potentials : 0.525832E-02 0.159343E-03 + ion-ion interaction : 0.589816E+00 0.178732E-01 + structure factors : 0.467918E-01 0.141793E-02 + phase factors : 0.798702E-04 0.242031E-05 + masking and packing : 0.156167E+00 0.473232E-02 + queue fft : 0.151767E+01 0.459901E-01 + queue fft (serial) : 0.814424E+00 0.246795E-01 + queue fft (message passing): 0.575383E+00 0.174359E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:50 2011 <<< +warning: line search wanted E= -208.907031 found E= -208.894660 Giving up search, set alpha= 0.01 + + -------- + Step 127 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06214494 5.24440713 3.33592078 + 2 Si 14.0000 4.11520877 5.44451364 7.50787923 + 3 Si 14.0000 1.09439378 9.73318523 4.38046012 + 4 Si 14.0000 4.08295993 0.95573554 6.46333989 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888803 7.61591427 8.96650104 + 7 Mg 12.0000 4.37846568 3.07300650 1.87729897 + 8 O 8.0000 1.00193151 8.18895076 1.87110775 + 9 O 8.0000 4.17542220 2.49997001 8.97269226 + 10 O 8.0000 3.57124002 6.66467684 4.34421093 + 11 O 8.0000 1.60611370 4.02424393 6.49958908 + 12 O 8.0000 1.60350938 4.40211726 0.47414430 + 13 O 8.0000 3.57384433 6.28680351 10.36965571 + 14 O 8.0000 1.71964401 1.35651894 2.72399169 + 15 O 8.0000 3.45770971 9.33240183 8.11980832 + 16 O 8.0000 4.50940809 10.30518681 3.95841142 + 17 O 8.0000 0.66794562 0.38373396 6.88538859 + 18 O 8.0000 -0.01924749 7.30360671 5.85541872 + 19 O 8.0000 5.19660120 3.38531406 4.98838129 + 20 H 1.0000 4.44184103 7.11978353 2.64170305 + 21 H 1.0000 0.73551269 3.56913724 8.20209696 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.084 gamma= 92.746 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.084 gamma= 92.746 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492327 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068030E+03 -0.15934E-06 0.13608E-04 + 20 -0.2089068033E+03 -0.18424E-08 0.77704E-08 + 30 -0.2089068033E+03 -0.73332E-09 0.20126E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068033E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259688039E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596212793E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260726341E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009663353E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1484029757E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454779192E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4220389123E+01 ( -0.87925E-01/electron) + V_Coul (planewave) : 0.9192425585E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803204289E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477329698E+00 + + orbital energies: + 0.6143179E+00 ( 16.717eV) + 0.5948420E+00 ( 16.187eV) + 0.5785646E+00 ( 15.744eV) + 0.5674702E+00 ( 15.442eV) + 0.5562407E+00 ( 15.136eV) + 0.5354866E+00 ( 14.571eV) + 0.5245383E+00 ( 14.274eV) + 0.5207118E+00 ( 14.169eV) + 0.4952032E+00 ( 13.475eV) + 0.4877634E+00 ( 13.273eV) + 0.4719370E+00 ( 12.842eV) + 0.4570024E+00 ( 12.436eV) + 0.4537872E+00 ( 12.348eV) + 0.4339613E+00 ( 11.809eV) + 0.4292725E+00 ( 11.681eV) + 0.4156333E+00 ( 11.310eV) + 0.4108766E+00 ( 11.181eV) + 0.3995372E+00 ( 10.872eV) + 0.3841363E+00 ( 10.453eV) + 0.3589593E+00 ( 9.768eV) + 0.3569165E+00 ( 9.712eV) + 0.3375698E+00 ( 9.186eV) + 0.3278371E+00 ( 8.921eV) + 0.3163177E+00 ( 8.608eV) + 0.2974876E+00 ( 8.095eV) + 0.2974458E+00 ( 8.094eV) + 0.2832064E+00 ( 7.707eV) + 0.2784372E+00 ( 7.577eV) + 0.2528921E+00 ( 6.882eV) + 0.2271055E+00 ( 6.180eV) + 0.2057445E+00 ( 5.599eV) + 0.2019990E+00 ( 5.497eV) + 0.1884016E+00 ( 5.127eV) + 0.1727679E+00 ( 4.701eV) + 0.1586910E+00 ( 4.318eV) + 0.1358874E+00 ( 3.698eV) + -0.7304018E-01 ( -1.988eV) + -0.7744066E-01 ( -2.107eV) + -0.1293417E+00 ( -3.520eV) + -0.1512035E+00 ( -4.114eV) + -0.1519929E+00 ( -4.136eV) + -0.1760515E+00 ( -4.791eV) + -0.1818849E+00 ( -4.949eV) + -0.2467430E+00 ( -6.714eV) + -0.2515767E+00 ( -6.846eV) + -0.2812742E+00 ( -7.654eV) + -0.3034070E+00 ( -8.256eV) + -0.4065523E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068033E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00055 -0.00511 0.00987 ) + 2 Si ( -0.00055 0.00511 -0.00987 ) + 3 Si ( 0.00240 0.00559 -0.00580 ) + 4 Si ( -0.00240 -0.00559 0.00580 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00269 -0.00088 ) + 7 Mg ( 0.01101 -0.00269 0.00088 ) + 8 O ( 0.01607 0.00194 0.00634 ) + 9 O ( -0.01607 -0.00194 -0.00634 ) + 10 O ( 0.00828 -0.00052 0.00145 ) + 11 O ( -0.00828 0.00052 -0.00145 ) + 12 O ( 0.00235 -0.02030 -0.00789 ) + 13 O ( -0.00235 0.02030 0.00789 ) + 14 O ( 0.00319 -0.00291 0.02100 ) + 15 O ( -0.00319 0.00291 -0.02100 ) + 16 O ( -0.04072 -0.01994 0.02465 ) + 17 O ( 0.04072 0.01994 -0.02465 ) + 18 O ( 0.00827 0.00381 -0.01650 ) + 19 O ( -0.00827 -0.00381 0.01650 ) + 20 H ( 0.00352 0.01077 -0.00512 ) + 21 H ( -0.00352 -0.01077 0.00512 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980741E-01 + |F|/nion = 0.467019E-02 + max|Fatom|= 0.516069E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04646 0.03288 -0.03082 ) + ( 0.04836 0.02069 -0.02475 ) + ( -0.02552 -0.01937 0.07769 ) + =================================================== + |S| = 0.12096E+00 + pressure = 0.483E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04080 + dE/db = 0.02037 + dE/dc = 0.08101 + dE/dalpha = 0.25757 + dE/dbeta = 0.20820 + dE/dgamma = -0.33136 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304463E+01 + main loop : 0.139005E+02 + epilogue : 0.378602E-01 + total : 0.169830E+02 + cputime/step: 0.267317E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.935161E-01 0.179839E-02 + dot products : 0.244046E+01 0.469320E-01 + geodesic : 0.149891E+01 0.288252E-01 + ffm_dgemm : 0.281761E+00 0.541848E-02 + fmf_dgemm : 0.113938E+01 0.219111E-01 + m_diagonalize : 0.267906E-01 0.515204E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183400E+00 0.352692E-02 + local pseudopotentials : 0.436401E-02 0.839233E-04 + non-local pseudopotentials : 0.314230E+01 0.604288E-01 + hartree potentials : 0.850058E-02 0.163473E-03 + ion-ion interaction : 0.183262E+01 0.352426E-01 + structure factors : 0.938361E-01 0.180454E-02 + phase factors : 0.698566E-04 0.134340E-05 + masking and packing : 0.271995E+00 0.523068E-02 + queue fft : 0.249899E+01 0.480574E-01 + queue fft (serial) : 0.130087E+01 0.250167E-01 + queue fft (message passing): 0.973523E+00 0.187216E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:07 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 127 -208.90680332 -7.5D-05 0.29820 0.10491 0.00012 0.00103 10311.7 + ok ok + + Restricting overall step due to large component. alpha= 0.87 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966559344858 47.99999999999999 3.3440655141703246E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.545 -0.348 0.867 > + a2=< -0.086 10.945 0.045 > + a3=< -1.287 0.014 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.612 b= 10.945 c= 10.042 + alpha= 89.632 beta= 89.816 gamma= 93.431 + omega= 725.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62521072 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088955598E+03 -0.40080E-04 0.25104E-02 + 20 -0.2088956334E+03 -0.53395E-06 0.30896E-05 + 30 -0.2088956344E+03 -0.11021E-07 0.35220E-07 + 40 -0.2088956344E+03 -0.85977E-09 0.25603E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088956344E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2267850077E+02 ( 0.47247E+00/electron) + hartree energy : 0.4599326469E+02 ( 0.95819E+00/electron) + exc-corr energy : -0.5263323491E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2010137767E+03 ( -0.95721E+01/ion) + + kinetic (planewave) : 0.1485003341E+03 ( 0.30938E+01/electron) + V_local (planewave) : -0.1455294023E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4212819357E+01 ( -0.87767E-01/electron) + V_Coul (planewave) : 0.9198652937E+02 ( 0.19164E+01/electron) + V_xc. (planewave) : -0.6806614108E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8472831667E+00 + + orbital energies: + 0.6150918E+00 ( 16.738eV) + 0.5972798E+00 ( 16.253eV) + 0.5784597E+00 ( 15.741eV) + 0.5686773E+00 ( 15.475eV) + 0.5573639E+00 ( 15.167eV) + 0.5361142E+00 ( 14.589eV) + 0.5255946E+00 ( 14.302eV) + 0.5225124E+00 ( 14.218eV) + 0.4967061E+00 ( 13.516eV) + 0.4895672E+00 ( 13.322eV) + 0.4740824E+00 ( 12.901eV) + 0.4588572E+00 ( 12.486eV) + 0.4539195E+00 ( 12.352eV) + 0.4358087E+00 ( 11.859eV) + 0.4281584E+00 ( 11.651eV) + 0.4179323E+00 ( 11.373eV) + 0.4110756E+00 ( 11.186eV) + 0.4008734E+00 ( 10.908eV) + 0.3851159E+00 ( 10.480eV) + 0.3602180E+00 ( 9.802eV) + 0.3589818E+00 ( 9.768eV) + 0.3379067E+00 ( 9.195eV) + 0.3287528E+00 ( 8.946eV) + 0.3179170E+00 ( 8.651eV) + 0.2978519E+00 ( 8.105eV) + 0.2977037E+00 ( 8.101eV) + 0.2839959E+00 ( 7.728eV) + 0.2783587E+00 ( 7.575eV) + 0.2525562E+00 ( 6.872eV) + 0.2278389E+00 ( 6.200eV) + 0.2058934E+00 ( 5.603eV) + 0.2026591E+00 ( 5.515eV) + 0.1890654E+00 ( 5.145eV) + 0.1736054E+00 ( 4.724eV) + 0.1599917E+00 ( 4.354eV) + 0.1368045E+00 ( 3.723eV) + -0.7249111E-01 ( -1.973eV) + -0.7675657E-01 ( -2.089eV) + -0.1279116E+00 ( -3.481eV) + -0.1510281E+00 ( -4.110eV) + -0.1510292E+00 ( -4.110eV) + -0.1760033E+00 ( -4.789eV) + -0.1804656E+00 ( -4.911eV) + -0.2466609E+00 ( -6.712eV) + -0.2519038E+00 ( -6.855eV) + -0.2804929E+00 ( -7.633eV) + -0.3029192E+00 ( -8.243eV) + -0.4063789E+00 ( -11.058eV) + + Total PSPW energy : -0.2088956344E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305994E+01 + main loop : 0.134449E+02 + epilogue : 0.377700E-01 + total : 0.165426E+02 + cputime/step: 0.163962E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100654E+00 0.122749E-02 + dot products : 0.279959E+01 0.341413E-01 + geodesic : 0.243331E+01 0.296745E-01 + ffm_dgemm : 0.443831E+00 0.541258E-02 + fmf_dgemm : 0.192548E+01 0.234815E-01 + m_diagonalize : 0.426021E-01 0.519537E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.288716E+00 0.352093E-02 + local pseudopotentials : 0.566006E-03 0.690251E-05 + non-local pseudopotentials : 0.369812E+01 0.450991E-01 + hartree potentials : 0.127244E-01 0.155176E-03 + ion-ion interaction : 0.117999E+01 0.143901E-01 + structure factors : 0.104747E+00 0.127740E-02 + phase factors : 0.772476E-04 0.942044E-06 + masking and packing : 0.377608E+00 0.460498E-02 + queue fft : 0.383726E+01 0.467958E-01 + queue fft (serial) : 0.203823E+01 0.248564E-01 + queue fft (message passing): 0.146837E+01 0.179069E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:24 2011 <<< + Line search: + step= 0.87 grad=-7.8D-03 hess= 2.4D-02 energy= -208.895634 mode=bracket + new step= 0.16 predicted energy= -208.907443 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995528009867 48.00000000000001 4.4719901325152023E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.286 0.848 > + a2=< -0.083 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.687 beta= 90.033 gamma= 92.876 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496603 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954260E+03 -0.25748E-04 0.17072E-02 + 20 -0.2088954740E+03 -0.35720E-06 0.20241E-05 + 30 -0.2088954747E+03 -0.76312E-08 0.23883E-07 + 40 -0.2088954747E+03 -0.95233E-09 0.15645E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954747E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261420857E+02 ( 0.47113E+00/electron) + hartree energy : 0.4595983309E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5261034572E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009755647E+03 ( -0.95703E+01/ion) + + kinetic (planewave) : 0.1483993644E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454613190E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4207442749E+01 ( -0.87655E-01/electron) + V_Coul (planewave) : 0.9191966617E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803606019E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476124970E+00 + + orbital energies: + 0.6144546E+00 ( 16.720eV) + 0.5953334E+00 ( 16.200eV) + 0.5784314E+00 ( 15.740eV) + 0.5676135E+00 ( 15.446eV) + 0.5564970E+00 ( 15.143eV) + 0.5361230E+00 ( 14.589eV) + 0.5249548E+00 ( 14.285eV) + 0.5211596E+00 ( 14.182eV) + 0.4954879E+00 ( 13.483eV) + 0.4879639E+00 ( 13.278eV) + 0.4724162E+00 ( 12.855eV) + 0.4574466E+00 ( 12.448eV) + 0.4538491E+00 ( 12.350eV) + 0.4343864E+00 ( 11.820eV) + 0.4290191E+00 ( 11.674eV) + 0.4161070E+00 ( 11.323eV) + 0.4109738E+00 ( 11.183eV) + 0.3998614E+00 ( 10.881eV) + 0.3843005E+00 ( 10.457eV) + 0.3592513E+00 ( 9.776eV) + 0.3573505E+00 ( 9.724eV) + 0.3378089E+00 ( 9.192eV) + 0.3280358E+00 ( 8.926eV) + 0.3167169E+00 ( 8.618eV) + 0.2977397E+00 ( 8.102eV) + 0.2974799E+00 ( 8.095eV) + 0.2834025E+00 ( 7.712eV) + 0.2783109E+00 ( 7.573eV) + 0.2527227E+00 ( 6.877eV) + 0.2272709E+00 ( 6.184eV) + 0.2056921E+00 ( 5.597eV) + 0.2022074E+00 ( 5.502eV) + 0.1885861E+00 ( 5.132eV) + 0.1730223E+00 ( 4.708eV) + 0.1590082E+00 ( 4.327eV) + 0.1361216E+00 ( 3.704eV) + -0.7301443E-01 ( -1.987eV) + -0.7742865E-01 ( -2.107eV) + -0.1291240E+00 ( -3.514eV) + -0.1512525E+00 ( -4.116eV) + -0.1519023E+00 ( -4.134eV) + -0.1760627E+00 ( -4.791eV) + -0.1816643E+00 ( -4.943eV) + -0.2467645E+00 ( -6.715eV) + -0.2517065E+00 ( -6.849eV) + -0.2812016E+00 ( -7.652eV) + -0.3033411E+00 ( -8.254eV) + -0.4065400E+00 ( -11.063eV) + + Total PSPW energy : -0.2088954747E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306019E+01 + main loop : 0.136351E+02 + epilogue : 0.382171E-01 + total : 0.167335E+02 + cputime/step: 0.170438E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.990877E-01 0.123860E-02 + dot products : 0.294521E+01 0.368151E-01 + geodesic : 0.235154E+01 0.293943E-01 + ffm_dgemm : 0.443257E+00 0.554071E-02 + fmf_dgemm : 0.192750E+01 0.240937E-01 + m_diagonalize : 0.415726E-01 0.519657E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281845E+00 0.352306E-02 + local pseudopotentials : 0.601053E-03 0.751317E-05 + non-local pseudopotentials : 0.388972E+01 0.486215E-01 + hartree potentials : 0.132544E-01 0.165680E-03 + ion-ion interaction : 0.117944E+01 0.147430E-01 + structure factors : 0.106236E+00 0.132796E-02 + phase factors : 0.710487E-04 0.888109E-06 + masking and packing : 0.389611E+00 0.487013E-02 + queue fft : 0.383845E+01 0.479806E-01 + queue fft (serial) : 0.199623E+01 0.249529E-01 + queue fft (message passing): 0.150903E+01 0.188629E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995847718546 48.00000000000001 4.1522814541394837E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.071 gamma= 92.779 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493346 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944333E+03 -0.91926E-06 0.53071E-04 + 20 -0.2088944350E+03 -0.13003E-07 0.73196E-07 + 30 -0.2088944350E+03 -0.94289E-09 0.73670E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944350E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260303724E+02 ( 0.47090E+00/electron) + hartree energy : 0.4595322317E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260619550E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009686545E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483785678E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454472309E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4204144975E+01 ( -0.87586E-01/electron) + V_Coul (planewave) : 0.9190644634E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6803060096E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476664280E+00 + + orbital energies: + 0.6143028E+00 ( 16.716eV) + 0.5949456E+00 ( 16.189eV) + 0.5784425E+00 ( 15.740eV) + 0.5675834E+00 ( 15.445eV) + 0.5564131E+00 ( 15.141eV) + 0.5362257E+00 ( 14.592eV) + 0.5248998E+00 ( 14.283eV) + 0.5209220E+00 ( 14.175eV) + 0.4953094E+00 ( 13.478eV) + 0.4876300E+00 ( 13.269eV) + 0.4720423E+00 ( 12.845eV) + 0.4571479E+00 ( 12.440eV) + 0.4538358E+00 ( 12.350eV) + 0.4341379E+00 ( 11.814eV) + 0.4291342E+00 ( 11.677eV) + 0.4158207E+00 ( 11.315eV) + 0.4109497E+00 ( 11.183eV) + 0.3995810E+00 ( 10.873eV) + 0.3841706E+00 ( 10.454eV) + 0.3591396E+00 ( 9.773eV) + 0.3570670E+00 ( 9.716eV) + 0.3377882E+00 ( 9.192eV) + 0.3277677E+00 ( 8.919eV) + 0.3165152E+00 ( 8.613eV) + 0.2977704E+00 ( 8.103eV) + 0.2974713E+00 ( 8.095eV) + 0.2833229E+00 ( 7.710eV) + 0.2783766E+00 ( 7.575eV) + 0.2527723E+00 ( 6.878eV) + 0.2271882E+00 ( 6.182eV) + 0.2057130E+00 ( 5.598eV) + 0.2021715E+00 ( 5.501eV) + 0.1884675E+00 ( 5.129eV) + 0.1728969E+00 ( 4.705eV) + 0.1587924E+00 ( 4.321eV) + 0.1359951E+00 ( 3.701eV) + -0.7309707E-01 ( -1.989eV) + -0.7751343E-01 ( -2.109eV) + -0.1293541E+00 ( -3.520eV) + -0.1513035E+00 ( -4.117eV) + -0.1520650E+00 ( -4.138eV) + -0.1761176E+00 ( -4.792eV) + -0.1818933E+00 ( -4.950eV) + -0.2468142E+00 ( -6.716eV) + -0.2516759E+00 ( -6.849eV) + -0.2813114E+00 ( -7.655eV) + -0.3034461E+00 ( -8.257eV) + -0.4065999E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944350E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306067E+01 + main loop : 0.101627E+02 + epilogue : 0.392220E-01 + total : 0.132626E+02 + cputime/step: 0.163915E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.772069E-01 0.124527E-02 + dot products : 0.211680E+01 0.341419E-01 + geodesic : 0.178222E+01 0.287455E-01 + ffm_dgemm : 0.334730E+00 0.539887E-02 + fmf_dgemm : 0.145220E+01 0.234225E-01 + m_diagonalize : 0.323462E-01 0.521714E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218363E+00 0.352198E-02 + local pseudopotentials : 0.643015E-03 0.103712E-04 + non-local pseudopotentials : 0.280793E+01 0.452892E-01 + hartree potentials : 0.101707E-01 0.164044E-03 + ion-ion interaction : 0.884603E+00 0.142678E-01 + structure factors : 0.784578E-01 0.126545E-02 + phase factors : 0.767708E-04 0.123824E-05 + masking and packing : 0.297032E+00 0.479083E-02 + queue fft : 0.289746E+01 0.467332E-01 + queue fft (serial) : 0.153814E+01 0.248087E-01 + queue fft (message passing): 0.111262E+01 0.179454E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995889345098 48.00000000000001 4.1106549019787053E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.268 0.843 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.096 gamma= 92.714 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491342 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006433E+03 -0.10344E-05 0.46753E-04 + 20 -0.2089006452E+03 -0.11821E-07 0.49750E-07 + 30 -0.2089006452E+03 -0.74044E-09 0.64998E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006452E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259336950E+02 ( 0.47070E+00/electron) + hartree energy : 0.4595393881E+02 ( 0.95737E+00/electron) + exc-corr energy : -0.5260471020E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009640081E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483814438E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454562895E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211020031E+01 ( -0.87730E-01/electron) + V_Coul (planewave) : 0.9190787763E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802864238E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477345352E+00 + + orbital energies: + 0.6143759E+00 ( 16.718eV) + 0.5946976E+00 ( 16.183eV) + 0.5787004E+00 ( 15.747eV) + 0.5675736E+00 ( 15.445eV) + 0.5562226E+00 ( 15.136eV) + 0.5354265E+00 ( 14.570eV) + 0.5245624E+00 ( 14.274eV) + 0.5206208E+00 ( 14.167eV) + 0.4952908E+00 ( 13.478eV) + 0.4877390E+00 ( 13.272eV) + 0.4718970E+00 ( 12.841eV) + 0.4569291E+00 ( 12.434eV) + 0.4538731E+00 ( 12.351eV) + 0.4339401E+00 ( 11.808eV) + 0.4293201E+00 ( 11.682eV) + 0.4155044E+00 ( 11.307eV) + 0.4108318E+00 ( 11.179eV) + 0.3995074E+00 ( 10.871eV) + 0.3840688E+00 ( 10.451eV) + 0.3589140E+00 ( 9.767eV) + 0.3567996E+00 ( 9.709eV) + 0.3375770E+00 ( 9.186eV) + 0.3278196E+00 ( 8.920eV) + 0.3162056E+00 ( 8.604eV) + 0.2974922E+00 ( 8.095eV) + 0.2974489E+00 ( 8.094eV) + 0.2831430E+00 ( 7.705eV) + 0.2784477E+00 ( 7.577eV) + 0.2528954E+00 ( 6.882eV) + 0.2272369E+00 ( 6.183eV) + 0.2057705E+00 ( 5.599eV) + 0.2019668E+00 ( 5.496eV) + 0.1883487E+00 ( 5.125eV) + 0.1726940E+00 ( 4.699eV) + 0.1585622E+00 ( 4.315eV) + 0.1358112E+00 ( 3.696eV) + -0.7314039E-01 ( -1.990eV) + -0.7753121E-01 ( -2.110eV) + -0.1294562E+00 ( -3.523eV) + -0.1512809E+00 ( -4.117eV) + -0.1521092E+00 ( -4.139eV) + -0.1761065E+00 ( -4.792eV) + -0.1819971E+00 ( -4.952eV) + -0.2468255E+00 ( -6.717eV) + -0.2516328E+00 ( -6.847eV) + -0.2813604E+00 ( -7.656eV) + -0.3034759E+00 ( -8.258eV) + -0.4066138E+00 ( -11.065eV) + + Total PSPW energy : -0.2089006452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305822E+01 + main loop : 0.102890E+02 + epilogue : 0.367320E-01 + total : 0.133839E+02 + cputime/step: 0.165951E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.780301E-01 0.125855E-02 + dot products : 0.221441E+01 0.357163E-01 + geodesic : 0.174959E+01 0.282193E-01 + ffm_dgemm : 0.336936E+00 0.543445E-02 + fmf_dgemm : 0.140446E+01 0.226525E-01 + m_diagonalize : 0.323129E-01 0.521175E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218617E+00 0.352608E-02 + local pseudopotentials : 0.633001E-03 0.102097E-04 + non-local pseudopotentials : 0.288405E+01 0.465169E-01 + hartree potentials : 0.102873E-01 0.165924E-03 + ion-ion interaction : 0.884707E+00 0.142695E-01 + structure factors : 0.814641E-01 0.131394E-02 + phase factors : 0.660419E-04 0.106519E-05 + masking and packing : 0.293711E+00 0.473727E-02 + queue fft : 0.293225E+01 0.472944E-01 + queue fft (serial) : 0.154052E+01 0.248470E-01 + queue fft (message passing): 0.113602E+01 0.183230E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990978570978 48.00000000000000 9.0214290224821525E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.071 gamma= 92.779 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493346 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944374E+03 -0.99544E-06 0.44105E-04 + 20 -0.2088944392E+03 -0.10942E-07 0.47026E-07 + 30 -0.2088944392E+03 -0.99621E-09 0.52193E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944392E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260307851E+02 ( 0.47090E+00/electron) + hartree energy : 0.4595278727E+02 ( 0.95735E+00/electron) + exc-corr energy : -0.5260617260E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009691280E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483784804E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454463113E+03 ( -0.30301E+01/electron) + V_nl (planewave) : -0.4204094958E+01 ( -0.87585E-01/electron) + V_Coul (planewave) : 0.9190557455E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6803057022E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476660602E+00 + + orbital energies: + 0.6143044E+00 ( 16.716eV) + 0.5949385E+00 ( 16.189eV) + 0.5784436E+00 ( 15.740eV) + 0.5675799E+00 ( 15.445eV) + 0.5564099E+00 ( 15.141eV) + 0.5362276E+00 ( 14.592eV) + 0.5248997E+00 ( 14.283eV) + 0.5209291E+00 ( 14.175eV) + 0.4953074E+00 ( 13.478eV) + 0.4876300E+00 ( 13.269eV) + 0.4720472E+00 ( 12.845eV) + 0.4571422E+00 ( 12.440eV) + 0.4538341E+00 ( 12.350eV) + 0.4341413E+00 ( 11.814eV) + 0.4291351E+00 ( 11.677eV) + 0.4158172E+00 ( 11.315eV) + 0.4109497E+00 ( 11.183eV) + 0.3995827E+00 ( 10.873eV) + 0.3841701E+00 ( 10.454eV) + 0.3591423E+00 ( 9.773eV) + 0.3570612E+00 ( 9.716eV) + 0.3377920E+00 ( 9.192eV) + 0.3277667E+00 ( 8.919eV) + 0.3165140E+00 ( 8.613eV) + 0.2977697E+00 ( 8.103eV) + 0.2974711E+00 ( 8.095eV) + 0.2833267E+00 ( 7.710eV) + 0.2783830E+00 ( 7.575eV) + 0.2527735E+00 ( 6.878eV) + 0.2271890E+00 ( 6.182eV) + 0.2057134E+00 ( 5.598eV) + 0.2021708E+00 ( 5.501eV) + 0.1884684E+00 ( 5.129eV) + 0.1729058E+00 ( 4.705eV) + 0.1587847E+00 ( 4.321eV) + 0.1359950E+00 ( 3.701eV) + -0.7309893E-01 ( -1.989eV) + -0.7751104E-01 ( -2.109eV) + -0.1293570E+00 ( -3.520eV) + -0.1513059E+00 ( -4.117eV) + -0.1520639E+00 ( -4.138eV) + -0.1761132E+00 ( -4.792eV) + -0.1818879E+00 ( -4.949eV) + -0.2468140E+00 ( -6.716eV) + -0.2516744E+00 ( -6.848eV) + -0.2813132E+00 ( -7.655eV) + -0.3034395E+00 ( -8.257eV) + -0.4065986E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944392E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306254E+01 + main loop : 0.998234E+01 + epilogue : 0.388629E-01 + total : 0.130837E+02 + cputime/step: 0.169192E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.741403E-01 0.125662E-02 + dot products : 0.210673E+01 0.357074E-01 + geodesic : 0.170008E+01 0.288149E-01 + ffm_dgemm : 0.328103E+00 0.556106E-02 + fmf_dgemm : 0.141596E+01 0.239994E-01 + m_diagonalize : 0.313482E-01 0.531326E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207896E+00 0.352365E-02 + local pseudopotentials : 0.608921E-03 0.103207E-04 + non-local pseudopotentials : 0.280173E+01 0.474869E-01 + hartree potentials : 0.101426E-01 0.171908E-03 + ion-ion interaction : 0.884538E+00 0.149922E-01 + structure factors : 0.779583E-01 0.132133E-02 + phase factors : 0.629425E-04 0.106682E-05 + masking and packing : 0.289343E+00 0.490412E-02 + queue fft : 0.281366E+01 0.476891E-01 + queue fft (serial) : 0.147061E+01 0.249256E-01 + queue fft (message passing): 0.109877E+01 0.186232E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:20 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.071 gamma= 92.779 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493346 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944475E+03 -0.19360E-08 0.49669E-06 + 20 -0.2088944475E+03 -0.76820E-09 0.24009E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944475E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260316658E+02 ( 0.47090E+00/electron) + hartree energy : 0.4595192186E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5260612526E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009700744E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483782986E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454444705E+03 ( -0.30301E+01/electron) + V_nl (planewave) : -0.4203997863E+01 ( -0.87583E-01/electron) + V_Coul (planewave) : 0.9190384372E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6803050743E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476652800E+00 + + orbital energies: + 0.6143076E+00 ( 16.716eV) + 0.5949240E+00 ( 16.189eV) + 0.5784456E+00 ( 15.740eV) + 0.5675727E+00 ( 15.445eV) + 0.5564033E+00 ( 15.141eV) + 0.5362314E+00 ( 14.592eV) + 0.5248993E+00 ( 14.283eV) + 0.5209430E+00 ( 14.176eV) + 0.4953035E+00 ( 13.478eV) + 0.4876294E+00 ( 13.269eV) + 0.4720573E+00 ( 12.845eV) + 0.4571311E+00 ( 12.439eV) + 0.4538309E+00 ( 12.349eV) + 0.4341480E+00 ( 11.814eV) + 0.4291370E+00 ( 11.678eV) + 0.4158106E+00 ( 11.315eV) + 0.4109498E+00 ( 11.183eV) + 0.3995862E+00 ( 10.873eV) + 0.3841694E+00 ( 10.454eV) + 0.3591474E+00 ( 9.773eV) + 0.3570496E+00 ( 9.716eV) + 0.3377994E+00 ( 9.192eV) + 0.3277645E+00 ( 8.919eV) + 0.3165118E+00 ( 8.613eV) + 0.2977686E+00 ( 8.103eV) + 0.2974707E+00 ( 8.095eV) + 0.2833339E+00 ( 7.710eV) + 0.2783962E+00 ( 7.576eV) + 0.2527760E+00 ( 6.878eV) + 0.2271905E+00 ( 6.182eV) + 0.2057148E+00 ( 5.598eV) + 0.2021696E+00 ( 5.501eV) + 0.1884704E+00 ( 5.129eV) + 0.1729234E+00 ( 4.706eV) + 0.1587693E+00 ( 4.320eV) + 0.1359948E+00 ( 3.701eV) + -0.7310280E-01 ( -1.989eV) + -0.7750658E-01 ( -2.109eV) + -0.1293627E+00 ( -3.520eV) + -0.1513103E+00 ( -4.117eV) + -0.1520614E+00 ( -4.138eV) + -0.1761044E+00 ( -4.792eV) + -0.1818770E+00 ( -4.949eV) + -0.2468132E+00 ( -6.716eV) + -0.2516713E+00 ( -6.848eV) + -0.2813165E+00 ( -7.655eV) + -0.3034259E+00 ( -8.257eV) + -0.4065960E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944475E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224623E+00 + main loop : 0.535077E+01 + epilogue : 0.369291E-01 + total : 0.561232E+01 + cputime/step: 0.184509E+00 ( 29 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.383203E-01 0.132139E-02 + dot products : 0.116854E+01 0.402945E-01 + geodesic : 0.839145E+00 0.289360E-01 + ffm_dgemm : 0.155423E+00 0.535942E-02 + fmf_dgemm : 0.665969E+00 0.229645E-01 + m_diagonalize : 0.147934E-01 0.510117E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102196E+00 0.352400E-02 + local pseudopotentials : 0.620127E-03 0.213837E-04 + non-local pseudopotentials : 0.155455E+01 0.536050E-01 + hartree potentials : 0.488544E-02 0.168463E-03 + ion-ion interaction : 0.589737E+00 0.203358E-01 + structure factors : 0.470750E-01 0.162328E-02 + phase factors : 0.638962E-04 0.220332E-05 + masking and packing : 0.153860E+00 0.530553E-02 + queue fft : 0.142077E+01 0.489922E-01 + queue fft (serial) : 0.727866E+00 0.250988E-01 + queue fft (message passing): 0.567652E+00 0.195742E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:26 2011 <<< +warning: line search wanted E= -208.907443 found E= -208.895475 Giving up search, set alpha= 0.02 + + -------- + Step 128 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06214111 5.24388869 3.33617120 + 2 Si 14.0000 4.11509313 5.44319281 7.50827058 + 3 Si 14.0000 1.09438755 9.73261139 4.38064683 + 4 Si 14.0000 4.08284669 0.95447011 6.46379495 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79891813 7.61536099 8.96671683 + 7 Mg 12.0000 4.37831611 3.07172051 1.87772495 + 8 O 8.0000 1.00185104 8.18838671 1.87131515 + 9 O 8.0000 4.17538320 2.49869479 8.97312663 + 10 O 8.0000 3.57114503 6.66349653 4.34454417 + 11 O 8.0000 1.60608921 4.02358497 6.49989761 + 12 O 8.0000 1.60351706 4.40161066 0.47431271 + 13 O 8.0000 3.57371718 6.28547084 10.37012907 + 14 O 8.0000 1.71957654 1.35603790 2.72425016 + 15 O 8.0000 3.45765770 9.33104360 8.12019162 + 16 O 8.0000 4.50907307 10.30359717 3.95894995 + 17 O 8.0000 0.66816117 0.38348433 6.88549183 + 18 O 8.0000 -0.01913046 7.30339569 5.85545207 + 19 O 8.0000 5.19636470 3.38368581 4.98898971 + 20 H 1.0000 4.44147967 7.11833584 2.64190992 + 21 H 1.0000 0.73575457 3.56874566 8.20253186 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.273 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.077 gamma= 92.763 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.273 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.077 gamma= 92.763 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492832 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992601E+03 -0.12894E-06 0.71275E-05 + 20 -0.2088992603E+03 -0.14044E-08 0.49015E-08 + 30 -0.2088992603E+03 -0.87701E-09 0.44059E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992603E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260041988E+02 ( 0.47084E+00/electron) + hartree energy : 0.4595668675E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260646047E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009674959E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483881246E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454589011E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211214131E+01 ( -0.87734E-01/electron) + V_Coul (planewave) : 0.9191337351E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803096293E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476938775E+00 + + orbital energies: + 0.6143725E+00 ( 16.718eV) + 0.5949588E+00 ( 16.190eV) + 0.5784787E+00 ( 15.741eV) + 0.5675148E+00 ( 15.443eV) + 0.5563991E+00 ( 15.141eV) + 0.5359688E+00 ( 14.585eV) + 0.5247043E+00 ( 14.278eV) + 0.5208212E+00 ( 14.172eV) + 0.4952611E+00 ( 13.477eV) + 0.4876762E+00 ( 13.270eV) + 0.4718892E+00 ( 12.841eV) + 0.4570378E+00 ( 12.437eV) + 0.4538221E+00 ( 12.349eV) + 0.4340492E+00 ( 11.811eV) + 0.4291451E+00 ( 11.678eV) + 0.4157647E+00 ( 11.314eV) + 0.4109611E+00 ( 11.183eV) + 0.3995367E+00 ( 10.872eV) + 0.3841510E+00 ( 10.453eV) + 0.3590268E+00 ( 9.770eV) + 0.3569799E+00 ( 9.714eV) + 0.3376614E+00 ( 9.188eV) + 0.3278230E+00 ( 8.921eV) + 0.3164469E+00 ( 8.611eV) + 0.2977042E+00 ( 8.101eV) + 0.2974733E+00 ( 8.095eV) + 0.2833082E+00 ( 7.709eV) + 0.2783705E+00 ( 7.575eV) + 0.2528169E+00 ( 6.880eV) + 0.2271291E+00 ( 6.181eV) + 0.2057356E+00 ( 5.598eV) + 0.2020934E+00 ( 5.499eV) + 0.1884892E+00 ( 5.129eV) + 0.1727977E+00 ( 4.702eV) + 0.1588027E+00 ( 4.321eV) + 0.1359723E+00 ( 3.700eV) + -0.7308654E-01 ( -1.989eV) + -0.7749642E-01 ( -2.109eV) + -0.1293644E+00 ( -3.520eV) + -0.1512638E+00 ( -4.116eV) + -0.1520378E+00 ( -4.137eV) + -0.1760748E+00 ( -4.791eV) + -0.1818845E+00 ( -4.949eV) + -0.2467947E+00 ( -6.716eV) + -0.2516468E+00 ( -6.848eV) + -0.2813012E+00 ( -7.655eV) + -0.3034168E+00 ( -8.256eV) + -0.4065658E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992603E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00066 -0.00500 0.00975 ) + 2 Si ( -0.00066 0.00500 -0.00975 ) + 3 Si ( 0.00393 0.00646 -0.00647 ) + 4 Si ( -0.00393 -0.00646 0.00647 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01112 0.00254 -0.00088 ) + 7 Mg ( 0.01112 -0.00254 0.00088 ) + 8 O ( 0.01052 -0.00121 0.00905 ) + 9 O ( -0.01052 0.00121 -0.00905 ) + 10 O ( 0.01507 0.00307 -0.00182 ) + 11 O ( -0.01507 -0.00307 0.00182 ) + 12 O ( 0.01062 -0.01564 -0.01188 ) + 13 O ( -0.01062 0.01564 0.01188 ) + 14 O ( 0.00263 -0.00348 0.02131 ) + 15 O ( -0.00263 0.00348 -0.02131 ) + 16 O ( -0.04225 -0.02058 0.02533 ) + 17 O ( 0.04225 0.02058 -0.02533 ) + 18 O ( 0.01149 0.00573 -0.01797 ) + 19 O ( -0.01149 -0.00573 0.01797 ) + 20 H ( 0.00323 0.01055 -0.00488 ) + 21 H ( -0.00323 -0.01055 0.00488 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102366E+00 + |F|/nion = 0.487456E-02 + max|Fatom|= 0.533876E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04727 0.03314 -0.03138 ) + ( 0.04865 0.02044 -0.02517 ) + ( -0.02633 -0.01975 0.07732 ) + =================================================== + |S| = 0.12164E+00 + pressure = 0.483E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04148 + dE/db = 0.02012 + dE/dc = 0.08071 + dE/dalpha = 0.26208 + dE/dbeta = 0.21423 + dE/dgamma = -0.33356 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304566E+01 + main loop : 0.130080E+02 + epilogue : 0.369051E-01 + total : 0.160906E+02 + cputime/step: 0.271000E+00 ( 48 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.892398E-01 0.185916E-02 + dot products : 0.208326E+01 0.434013E-01 + geodesic : 0.143347E+01 0.298639E-01 + ffm_dgemm : 0.265402E+00 0.552921E-02 + fmf_dgemm : 0.108048E+01 0.225100E-01 + m_diagonalize : 0.252554E-01 0.526155E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169276E+00 0.352659E-02 + local pseudopotentials : 0.464582E-02 0.967880E-04 + non-local pseudopotentials : 0.272401E+01 0.567502E-01 + hartree potentials : 0.814223E-02 0.169630E-03 + ion-ion interaction : 0.182912E+01 0.381068E-01 + structure factors : 0.884111E-01 0.184190E-02 + phase factors : 0.829697E-04 0.172853E-05 + masking and packing : 0.242371E+00 0.504939E-02 + queue fft : 0.226037E+01 0.470910E-01 + queue fft (serial) : 0.119298E+01 0.248537E-01 + queue fft (message passing): 0.872065E+00 0.181680E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 128 -208.89926030 7.5D-03 0.30689 0.10854 0.00023 0.00180 10406.5 + ok + + Forcing step in negative mode 1 eval=-4.8D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.40 + Restricting overall step due to uphill motion. alpha= 0.20 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983519432730 48.00000000000001 1.6480567269638868E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.314 0.852 > + a2=< -0.083 10.952 0.042 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.952 c= 10.043 + alpha= 89.681 beta= 89.994 gamma= 93.127 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514088 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088920158E+03 -0.12093E-04 0.12700E-02 + 20 -0.2088920381E+03 -0.16359E-06 0.92398E-06 + 30 -0.2088920385E+03 -0.34327E-08 0.11431E-07 + 40 -0.2088920385E+03 -0.97081E-09 0.50870E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088920385E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2261611914E+02 ( 0.47117E+00/electron) + hartree energy : 0.4599935008E+02 ( 0.95832E+00/electron) + exc-corr energy : -0.5261523149E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009362074E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484126515E+03 ( 0.30919E+01/electron) + V_local (planewave) : -0.1455487499E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4203851266E+01 ( -0.87580E-01/electron) + V_Coul (planewave) : 0.9199870016E+02 ( 0.19166E+01/electron) + V_xc. (planewave) : -0.6804263136E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8476132667E+00 + + orbital energies: + 0.6144792E+00 ( 16.721eV) + 0.5962312E+00 ( 16.224eV) + 0.5777953E+00 ( 15.723eV) + 0.5676999E+00 ( 15.448eV) + 0.5568655E+00 ( 15.153eV) + 0.5357459E+00 ( 14.579eV) + 0.5248367E+00 ( 14.282eV) + 0.5213594E+00 ( 14.187eV) + 0.4958933E+00 ( 13.494eV) + 0.4884067E+00 ( 13.290eV) + 0.4728289E+00 ( 12.866eV) + 0.4580767E+00 ( 12.465eV) + 0.4534545E+00 ( 12.339eV) + 0.4345043E+00 ( 11.824eV) + 0.4283470E+00 ( 11.656eV) + 0.4167648E+00 ( 11.341eV) + 0.4107557E+00 ( 11.177eV) + 0.4000131E+00 ( 10.885eV) + 0.3843167E+00 ( 10.458eV) + 0.3593696E+00 ( 9.779eV) + 0.3580675E+00 ( 9.744eV) + 0.3375694E+00 ( 9.186eV) + 0.3284458E+00 ( 8.938eV) + 0.3166845E+00 ( 8.617eV) + 0.2975531E+00 ( 8.097eV) + 0.2974779E+00 ( 8.095eV) + 0.2834628E+00 ( 7.713eV) + 0.2775617E+00 ( 7.553eV) + 0.2523593E+00 ( 6.867eV) + 0.2273002E+00 ( 6.185eV) + 0.2055483E+00 ( 5.593eV) + 0.2022461E+00 ( 5.503eV) + 0.1884540E+00 ( 5.128eV) + 0.1729767E+00 ( 4.707eV) + 0.1594309E+00 ( 4.338eV) + 0.1360244E+00 ( 3.701eV) + -0.7324175E-01 ( -1.993eV) + -0.7781976E-01 ( -2.118eV) + -0.1284124E+00 ( -3.494eV) + -0.1515601E+00 ( -4.124eV) + -0.1520464E+00 ( -4.137eV) + -0.1760654E+00 ( -4.791eV) + -0.1814607E+00 ( -4.938eV) + -0.2470474E+00 ( -6.723eV) + -0.2519229E+00 ( -6.855eV) + -0.2810328E+00 ( -7.647eV) + -0.3037658E+00 ( -8.266eV) + -0.4064724E+00 ( -11.061eV) + + Total PSPW energy : -0.2088920385E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306053E+01 + main loop : 0.119811E+02 + epilogue : 0.365820E-01 + total : 0.150782E+02 + cputime/step: 0.153604E+00 ( 78 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.945289E-01 0.121191E-02 + dot products : 0.244181E+01 0.313052E-01 + geodesic : 0.202743E+01 0.259927E-01 + ffm_dgemm : 0.401356E+00 0.514559E-02 + fmf_dgemm : 0.160447E+01 0.205701E-01 + m_diagonalize : 0.388205E-01 0.497699E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275014E+00 0.352582E-02 + local pseudopotentials : 0.609875E-03 0.781891E-05 + non-local pseudopotentials : 0.317012E+01 0.406426E-01 + hartree potentials : 0.114319E-01 0.146563E-03 + ion-ion interaction : 0.117997E+01 0.151278E-01 + structure factors : 0.981133E-01 0.125786E-02 + phase factors : 0.569820E-04 0.730539E-06 + masking and packing : 0.354149E+00 0.454038E-02 + queue fft : 0.352942E+01 0.452490E-01 + queue fft (serial) : 0.191825E+01 0.245929E-01 + queue fft (message passing): 0.131483E+01 0.168568E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:57 2011 <<< + Line search: + step= 0.20 grad=-1.7D-02 hess= 2.7D-01 energy= -208.892038 mode=bracket + new step= 0.03 predicted energy= -208.899521 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.064 gamma= 92.820 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495904 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088964567E+03 -0.84742E-05 0.92052E-03 + 20 -0.2088964727E+03 -0.12054E-06 0.65652E-06 + 30 -0.2088964730E+03 -0.27358E-08 0.87220E-08 + 40 -0.2088964730E+03 -0.73773E-09 0.40451E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964730E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260335314E+02 ( 0.47090E+00/electron) + hartree energy : 0.4596198412E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260758677E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009627183E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483893532E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454683599E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4209145277E+01 ( -0.87691E-01/electron) + V_Coul (planewave) : 0.9192396824E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803246309E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476753712E+00 + + orbital energies: + 0.6143188E+00 ( 16.717eV) + 0.5951138E+00 ( 16.194eV) + 0.5783355E+00 ( 15.737eV) + 0.5673653E+00 ( 15.439eV) + 0.5564454E+00 ( 15.142eV) + 0.5361393E+00 ( 14.589eV) + 0.5248885E+00 ( 14.283eV) + 0.5209519E+00 ( 14.176eV) + 0.4953775E+00 ( 13.480eV) + 0.4877267E+00 ( 13.272eV) + 0.4720919E+00 ( 12.846eV) + 0.4572452E+00 ( 12.442eV) + 0.4537902E+00 ( 12.348eV) + 0.4341530E+00 ( 11.814eV) + 0.4290559E+00 ( 11.675eV) + 0.4159359E+00 ( 11.318eV) + 0.4109326E+00 ( 11.182eV) + 0.3996345E+00 ( 10.875eV) + 0.3841555E+00 ( 10.453eV) + 0.3591615E+00 ( 9.773eV) + 0.3571706E+00 ( 9.719eV) + 0.3377549E+00 ( 9.191eV) + 0.3278343E+00 ( 8.921eV) + 0.3165098E+00 ( 8.613eV) + 0.2977116E+00 ( 8.101eV) + 0.2974340E+00 ( 8.094eV) + 0.2833245E+00 ( 7.710eV) + 0.2782677E+00 ( 7.572eV) + 0.2527282E+00 ( 6.877eV) + 0.2271910E+00 ( 6.182eV) + 0.2055929E+00 ( 5.595eV) + 0.2021576E+00 ( 5.501eV) + 0.1884571E+00 ( 5.128eV) + 0.1728811E+00 ( 4.704eV) + 0.1588529E+00 ( 4.323eV) + 0.1359872E+00 ( 3.700eV) + -0.7308952E-01 ( -1.989eV) + -0.7754358E-01 ( -2.110eV) + -0.1292042E+00 ( -3.516eV) + -0.1513184E+00 ( -4.118eV) + -0.1520564E+00 ( -4.138eV) + -0.1760946E+00 ( -4.792eV) + -0.1818414E+00 ( -4.948eV) + -0.2468176E+00 ( -6.716eV) + -0.2516889E+00 ( -6.849eV) + -0.2812725E+00 ( -7.654eV) + -0.3034958E+00 ( -8.259eV) + -0.4065747E+00 ( -11.064eV) + + Total PSPW energy : -0.2088964730E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304693E+01 + main loop : 0.133185E+02 + epilogue : 0.359981E-01 + total : 0.164014E+02 + cputime/step: 0.172967E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.960748E-01 0.124772E-02 + dot products : 0.302131E+01 0.392378E-01 + geodesic : 0.234873E+01 0.305029E-01 + ffm_dgemm : 0.418085E+00 0.542967E-02 + fmf_dgemm : 0.175329E+01 0.227700E-01 + m_diagonalize : 0.392232E-01 0.509392E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271523E+00 0.352628E-02 + local pseudopotentials : 0.596046E-03 0.774086E-05 + non-local pseudopotentials : 0.379862E+01 0.493327E-01 + hartree potentials : 0.121942E-01 0.158366E-03 + ion-ion interaction : 0.118057E+01 0.153320E-01 + structure factors : 0.105899E+00 0.137531E-02 + phase factors : 0.748634E-04 0.972252E-06 + masking and packing : 0.369488E+00 0.479855E-02 + queue fft : 0.369590E+01 0.479987E-01 + queue fft (serial) : 0.191880E+01 0.249195E-01 + queue fft (message passing): 0.144987E+01 0.188295E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995868169040 48.00000000000000 4.1318309598636915E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.074 gamma= 92.777 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493591 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943927E+03 -0.16135E-06 0.17860E-04 + 20 -0.2088943930E+03 -0.23415E-08 0.10760E-07 + 30 -0.2088943930E+03 -0.71451E-09 0.53189E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943930E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260173060E+02 ( 0.47087E+00/electron) + hartree energy : 0.4595414451E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260592615E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009663065E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483771894E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454495265E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4203967760E+01 ( -0.87583E-01/electron) + V_Coul (planewave) : 0.9190828903E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803025361E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476738191E+00 + + orbital energies: + 0.6142851E+00 ( 16.716eV) + 0.5949411E+00 ( 16.189eV) + 0.5784124E+00 ( 15.740eV) + 0.5675673E+00 ( 15.444eV) + 0.5564093E+00 ( 15.141eV) + 0.5362131E+00 ( 14.591eV) + 0.5248834E+00 ( 14.283eV) + 0.5209009E+00 ( 14.175eV) + 0.4952979E+00 ( 13.478eV) + 0.4876155E+00 ( 13.269eV) + 0.4720219E+00 ( 12.844eV) + 0.4571426E+00 ( 12.440eV) + 0.4538203E+00 ( 12.349eV) + 0.4341092E+00 ( 11.813eV) + 0.4291232E+00 ( 11.677eV) + 0.4158085E+00 ( 11.315eV) + 0.4109399E+00 ( 11.182eV) + 0.3995620E+00 ( 10.873eV) + 0.3841543E+00 ( 10.453eV) + 0.3591243E+00 ( 9.772eV) + 0.3570591E+00 ( 9.716eV) + 0.3377758E+00 ( 9.191eV) + 0.3277664E+00 ( 8.919eV) + 0.3164861E+00 ( 8.612eV) + 0.2977595E+00 ( 8.103eV) + 0.2974658E+00 ( 8.095eV) + 0.2833127E+00 ( 7.709eV) + 0.2783526E+00 ( 7.574eV) + 0.2527635E+00 ( 6.878eV) + 0.2271763E+00 ( 6.182eV) + 0.2056982E+00 ( 5.597eV) + 0.2021630E+00 ( 5.501eV) + 0.1884532E+00 ( 5.128eV) + 0.1728821E+00 ( 4.704eV) + 0.1587868E+00 ( 4.321eV) + 0.1359765E+00 ( 3.700eV) + -0.7311512E-01 ( -1.990eV) + -0.7754024E-01 ( -2.110eV) + -0.1293510E+00 ( -3.520eV) + -0.1513194E+00 ( -4.118eV) + -0.1520887E+00 ( -4.139eV) + -0.1761208E+00 ( -4.793eV) + -0.1819107E+00 ( -4.950eV) + -0.2468270E+00 ( -6.717eV) + -0.2516789E+00 ( -6.849eV) + -0.2813187E+00 ( -7.655eV) + -0.3034732E+00 ( -8.258eV) + -0.4066013E+00 ( -11.064eV) + + Total PSPW energy : -0.2088943930E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307019E+01 + main loop : 0.902677E+01 + epilogue : 0.383470E-01 + total : 0.121353E+02 + cputime/step: 0.170316E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.665045E-01 0.125480E-02 + dot products : 0.189987E+01 0.358466E-01 + geodesic : 0.149800E+01 0.282641E-01 + ffm_dgemm : 0.287893E+00 0.543194E-02 + fmf_dgemm : 0.124282E+01 0.234495E-01 + m_diagonalize : 0.280538E-01 0.529316E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186766E+00 0.352389E-02 + local pseudopotentials : 0.614882E-03 0.116015E-04 + non-local pseudopotentials : 0.255837E+01 0.482712E-01 + hartree potentials : 0.844288E-02 0.159300E-03 + ion-ion interaction : 0.884889E+00 0.166960E-01 + structure factors : 0.739563E-01 0.139540E-02 + phase factors : 0.691414E-04 0.130455E-05 + masking and packing : 0.260348E+00 0.491223E-02 + queue fft : 0.250392E+01 0.472439E-01 + queue fft (serial) : 0.131986E+01 0.249031E-01 + queue fft (message passing): 0.968243E+00 0.182687E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.081 gamma= 92.748 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492080 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991289E+03 -0.20128E-06 0.12216E-04 + 20 -0.2088991293E+03 -0.24401E-08 0.10739E-07 + 30 -0.2088991293E+03 -0.70668E-09 0.55954E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991293E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259984524E+02 ( 0.47083E+00/electron) + hartree energy : 0.4595465400E+02 ( 0.95739E+00/electron) + exc-corr energy : -0.5260603339E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009686819E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483860540E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454543178E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210804234E+01 ( -0.87725E-01/electron) + V_Coul (planewave) : 0.9190930801E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803039476E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476956248E+00 + + orbital energies: + 0.6143708E+00 ( 16.718eV) + 0.5949189E+00 ( 16.189eV) + 0.5785004E+00 ( 15.742eV) + 0.5675041E+00 ( 15.443eV) + 0.5563848E+00 ( 15.140eV) + 0.5359860E+00 ( 14.585eV) + 0.5247022E+00 ( 14.278eV) + 0.5208093E+00 ( 14.172eV) + 0.4952325E+00 ( 13.476eV) + 0.4876465E+00 ( 13.270eV) + 0.4718689E+00 ( 12.840eV) + 0.4570020E+00 ( 12.436eV) + 0.4538333E+00 ( 12.350eV) + 0.4340302E+00 ( 11.811eV) + 0.4291769E+00 ( 11.679eV) + 0.4157280E+00 ( 11.313eV) + 0.4109704E+00 ( 11.183eV) + 0.3995168E+00 ( 10.871eV) + 0.3841427E+00 ( 10.453eV) + 0.3590134E+00 ( 9.769eV) + 0.3569394E+00 ( 9.713eV) + 0.3376686E+00 ( 9.189eV) + 0.3278040E+00 ( 8.920eV) + 0.3164410E+00 ( 8.611eV) + 0.2977147E+00 ( 8.101eV) + 0.2974700E+00 ( 8.095eV) + 0.2832994E+00 ( 7.709eV) + 0.2784008E+00 ( 7.576eV) + 0.2528321E+00 ( 6.880eV) + 0.2271248E+00 ( 6.180eV) + 0.2057405E+00 ( 5.599eV) + 0.2020897E+00 ( 5.499eV) + 0.1884933E+00 ( 5.129eV) + 0.1727959E+00 ( 4.702eV) + 0.1587768E+00 ( 4.321eV) + 0.1359725E+00 ( 3.700eV) + -0.7308551E-01 ( -1.989eV) + -0.7749007E-01 ( -2.109eV) + -0.1294057E+00 ( -3.521eV) + -0.1512558E+00 ( -4.116eV) + -0.1520429E+00 ( -4.137eV) + -0.1760776E+00 ( -4.791eV) + -0.1819041E+00 ( -4.950eV) + -0.2467884E+00 ( -6.716eV) + -0.2516379E+00 ( -6.847eV) + -0.2813155E+00 ( -7.655eV) + -0.3034050E+00 ( -8.256eV) + -0.4065708E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991293E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304849E+01 + main loop : 0.900001E+01 + epilogue : 0.368540E-01 + total : 0.120854E+02 + cputime/step: 0.173077E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.661409E-01 0.127194E-02 + dot products : 0.195768E+01 0.376476E-01 + geodesic : 0.157710E+01 0.303288E-01 + ffm_dgemm : 0.291651E+00 0.560868E-02 + fmf_dgemm : 0.119702E+01 0.230195E-01 + m_diagonalize : 0.279403E-01 0.537313E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183332E+00 0.352562E-02 + local pseudopotentials : 0.596046E-03 0.114624E-04 + non-local pseudopotentials : 0.249807E+01 0.480397E-01 + hartree potentials : 0.865364E-02 0.166416E-03 + ion-ion interaction : 0.884695E+00 0.170134E-01 + structure factors : 0.748093E-01 0.143864E-02 + phase factors : 0.681877E-04 0.131130E-05 + masking and packing : 0.251321E+00 0.483309E-02 + queue fft : 0.246986E+01 0.474973E-01 + queue fft (serial) : 0.129282E+01 0.248620E-01 + queue fft (message passing): 0.959488E+00 0.184517E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995574876753 48.00000000000001 4.4251232466763213E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.074 gamma= 92.777 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493591 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943979E+03 -0.17354E-06 0.11090E-04 + 20 -0.2088943983E+03 -0.19491E-08 0.82367E-08 + 30 -0.2088943983E+03 -0.83280E-09 0.23808E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943983E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260175037E+02 ( 0.47087E+00/electron) + hartree energy : 0.4595389166E+02 ( 0.95737E+00/electron) + exc-corr energy : -0.5260591241E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009665801E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483771372E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454489803E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4203954357E+01 ( -0.87582E-01/electron) + V_Coul (planewave) : 0.9190778332E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6803023550E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476736322E+00 + + orbital energies: + 0.6142854E+00 ( 16.716eV) + 0.5949387E+00 ( 16.189eV) + 0.5784157E+00 ( 15.740eV) + 0.5675645E+00 ( 15.444eV) + 0.5564104E+00 ( 15.141eV) + 0.5362135E+00 ( 14.591eV) + 0.5248857E+00 ( 14.283eV) + 0.5209025E+00 ( 14.175eV) + 0.4953003E+00 ( 13.478eV) + 0.4876163E+00 ( 13.269eV) + 0.4720212E+00 ( 12.844eV) + 0.4571401E+00 ( 12.440eV) + 0.4538181E+00 ( 12.349eV) + 0.4341116E+00 ( 11.813eV) + 0.4291237E+00 ( 11.677eV) + 0.4158081E+00 ( 11.315eV) + 0.4109390E+00 ( 11.182eV) + 0.3995611E+00 ( 10.873eV) + 0.3841543E+00 ( 10.453eV) + 0.3591249E+00 ( 9.772eV) + 0.3570584E+00 ( 9.716eV) + 0.3377767E+00 ( 9.191eV) + 0.3277673E+00 ( 8.919eV) + 0.3164867E+00 ( 8.612eV) + 0.2977606E+00 ( 8.103eV) + 0.2974648E+00 ( 8.094eV) + 0.2833130E+00 ( 7.709eV) + 0.2783527E+00 ( 7.574eV) + 0.2527635E+00 ( 6.878eV) + 0.2271770E+00 ( 6.182eV) + 0.2056976E+00 ( 5.597eV) + 0.2021637E+00 ( 5.501eV) + 0.1884539E+00 ( 5.128eV) + 0.1728832E+00 ( 4.704eV) + 0.1587865E+00 ( 4.321eV) + 0.1359766E+00 ( 3.700eV) + -0.7311454E-01 ( -1.990eV) + -0.7753789E-01 ( -2.110eV) + -0.1293557E+00 ( -3.520eV) + -0.1513194E+00 ( -4.118eV) + -0.1520883E+00 ( -4.139eV) + -0.1761202E+00 ( -4.793eV) + -0.1819101E+00 ( -4.950eV) + -0.2468255E+00 ( -6.717eV) + -0.2516788E+00 ( -6.849eV) + -0.2813174E+00 ( -7.655eV) + -0.3034736E+00 ( -8.258eV) + -0.4066008E+00 ( -11.064eV) + + Total PSPW energy : -0.2088943983E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305668E+01 + main loop : 0.902108E+01 + epilogue : 0.363600E-01 + total : 0.121141E+02 + cputime/step: 0.173482E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.670950E-01 0.129029E-02 + dot products : 0.191715E+01 0.368683E-01 + geodesic : 0.146599E+01 0.281921E-01 + ffm_dgemm : 0.282928E+00 0.544092E-02 + fmf_dgemm : 0.122338E+01 0.235265E-01 + m_diagonalize : 0.270963E-01 0.521082E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183411E+00 0.352714E-02 + local pseudopotentials : 0.597000E-03 0.114808E-04 + non-local pseudopotentials : 0.257903E+01 0.495967E-01 + hartree potentials : 0.896096E-02 0.172326E-03 + ion-ion interaction : 0.884684E+00 0.170132E-01 + structure factors : 0.749309E-01 0.144098E-02 + phase factors : 0.641346E-04 0.123336E-05 + masking and packing : 0.259338E+00 0.498726E-02 + queue fft : 0.249511E+01 0.479829E-01 + queue fft (serial) : 0.129978E+01 0.249958E-01 + queue fft (message passing): 0.981018E+00 0.188657E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:50 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.074 gamma= 92.777 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493591 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944088E+03 -0.97538E-09 0.23538E-06 + 20 -0.2088944088E+03 -0.61398E-09 0.31435E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944088E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260181738E+02 ( 0.47087E+00/electron) + hartree energy : 0.4595341544E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260588984E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009671271E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483770703E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454479283E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4203949391E+01 ( -0.87582E-01/electron) + V_Coul (planewave) : 0.9190683088E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6803020614E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476731119E+00 + + orbital energies: + 0.6142861E+00 ( 16.716eV) + 0.5949351E+00 ( 16.189eV) + 0.5784222E+00 ( 15.740eV) + 0.5675599E+00 ( 15.444eV) + 0.5564128E+00 ( 15.141eV) + 0.5362141E+00 ( 14.591eV) + 0.5248901E+00 ( 14.283eV) + 0.5209055E+00 ( 14.175eV) + 0.4953055E+00 ( 13.478eV) + 0.4876179E+00 ( 13.269eV) + 0.4720200E+00 ( 12.844eV) + 0.4571364E+00 ( 12.439eV) + 0.4538143E+00 ( 12.349eV) + 0.4341159E+00 ( 11.813eV) + 0.4291240E+00 ( 11.677eV) + 0.4158075E+00 ( 11.315eV) + 0.4109380E+00 ( 11.182eV) + 0.3995599E+00 ( 10.873eV) + 0.3841550E+00 ( 10.453eV) + 0.3591261E+00 ( 9.772eV) + 0.3570579E+00 ( 9.716eV) + 0.3377786E+00 ( 9.191eV) + 0.3277689E+00 ( 8.919eV) + 0.3164886E+00 ( 8.612eV) + 0.2977617E+00 ( 8.103eV) + 0.2974638E+00 ( 8.094eV) + 0.2833132E+00 ( 7.709eV) + 0.2783531E+00 ( 7.574eV) + 0.2527638E+00 ( 6.878eV) + 0.2271782E+00 ( 6.182eV) + 0.2056974E+00 ( 5.597eV) + 0.2021638E+00 ( 5.501eV) + 0.1884562E+00 ( 5.128eV) + 0.1728858E+00 ( 4.704eV) + 0.1587867E+00 ( 4.321eV) + 0.1359770E+00 ( 3.700eV) + -0.7311291E-01 ( -1.990eV) + -0.7753402E-01 ( -2.110eV) + -0.1293640E+00 ( -3.520eV) + -0.1513187E+00 ( -4.118eV) + -0.1520876E+00 ( -4.139eV) + -0.1761178E+00 ( -4.792eV) + -0.1819089E+00 ( -4.950eV) + -0.2468206E+00 ( -6.716eV) + -0.2516784E+00 ( -6.849eV) + -0.2813161E+00 ( -7.655eV) + -0.3034739E+00 ( -8.258eV) + -0.4065994E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944088E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222804E+00 + main loop : 0.459458E+01 + epilogue : 0.359621E-01 + total : 0.485334E+01 + cputime/step: 0.170170E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.345953E-01 0.128131E-02 + dot products : 0.873821E+00 0.323637E-01 + geodesic : 0.741448E+00 0.274610E-01 + ffm_dgemm : 0.136535E+00 0.505684E-02 + fmf_dgemm : 0.580999E+00 0.215185E-01 + m_diagonalize : 0.130832E-01 0.484564E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.951266E-01 0.352321E-02 + local pseudopotentials : 0.607014E-03 0.224820E-04 + non-local pseudopotentials : 0.120334E+01 0.445683E-01 + hartree potentials : 0.414848E-02 0.153648E-03 + ion-ion interaction : 0.591852E+00 0.219204E-01 + structure factors : 0.425735E-01 0.157679E-02 + phase factors : 0.689030E-04 0.255196E-05 + masking and packing : 0.132920E+00 0.492296E-02 + queue fft : 0.124811E+01 0.462262E-01 + queue fft (serial) : 0.667441E+00 0.247201E-01 + queue fft (message passing): 0.474216E+00 0.175636E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:55 2011 <<< +warning: line search wanted E= -208.899521 found E= -208.896473 Giving up search, set alpha= 0.00 + + -------- + Step 129 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06213833 5.24368095 3.33623022 + 2 Si 14.0000 4.11506713 5.44258146 7.50837875 + 3 Si 14.0000 1.09439628 9.73239404 4.38068325 + 4 Si 14.0000 4.08280918 0.95386837 6.46392572 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79892442 7.61511203 8.96677161 + 7 Mg 12.0000 4.37828104 3.07115038 1.87783736 + 8 O 8.0000 1.00179361 8.18812591 1.87141390 + 9 O 8.0000 4.17541185 2.49813650 8.97319506 + 10 O 8.0000 3.57116990 6.66303974 4.34457631 + 11 O 8.0000 1.60603555 4.02322267 6.50003266 + 12 O 8.0000 1.60357527 4.40147175 0.47428767 + 13 O 8.0000 3.57363019 6.28479066 10.37032130 + 14 O 8.0000 1.71955750 1.35579095 2.72432119 + 15 O 8.0000 3.45764796 9.33047146 8.12028778 + 16 O 8.0000 4.50898556 10.30291774 3.95910233 + 17 O 8.0000 0.66821990 0.38334467 6.88550663 + 18 O 8.0000 -0.01908306 7.30333447 5.85543633 + 19 O 8.0000 5.19628851 3.38292795 4.98917264 + 20 H 1.0000 4.44139624 7.11771223 2.64197842 + 21 H 1.0000 0.73580922 3.56855018 8.20263054 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.274 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.076 gamma= 92.770 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.274 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.076 gamma= 92.770 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493211 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993251E+03 -0.97357E-07 0.61090E-05 + 20 -0.2088993253E+03 -0.11056E-08 0.30185E-08 + 30 -0.2088993253E+03 -0.67776E-09 0.31320E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993253E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260070420E+02 ( 0.47085E+00/electron) + hartree energy : 0.4595770063E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260667341E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009669016E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483891558E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454611906E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211416132E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9191540127E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803124619E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476930199E+00 + + orbital energies: + 0.6143732E+00 ( 16.718eV) + 0.5949792E+00 ( 16.190eV) + 0.5784679E+00 ( 15.741eV) + 0.5675203E+00 ( 15.443eV) + 0.5564062E+00 ( 15.141eV) + 0.5359603E+00 ( 14.584eV) + 0.5247052E+00 ( 14.278eV) + 0.5208271E+00 ( 14.173eV) + 0.4952753E+00 ( 13.477eV) + 0.4876909E+00 ( 13.271eV) + 0.4718994E+00 ( 12.841eV) + 0.4570559E+00 ( 12.437eV) + 0.4538166E+00 ( 12.349eV) + 0.4340587E+00 ( 11.811eV) + 0.4291290E+00 ( 11.677eV) + 0.4157831E+00 ( 11.314eV) + 0.4109564E+00 ( 11.183eV) + 0.3995465E+00 ( 10.872eV) + 0.3841552E+00 ( 10.453eV) + 0.3590334E+00 ( 9.770eV) + 0.3570002E+00 ( 9.715eV) + 0.3376577E+00 ( 9.188eV) + 0.3278324E+00 ( 8.921eV) + 0.3164499E+00 ( 8.611eV) + 0.2976989E+00 ( 8.101eV) + 0.2974750E+00 ( 8.095eV) + 0.2833125E+00 ( 7.709eV) + 0.2783553E+00 ( 7.574eV) + 0.2528092E+00 ( 6.879eV) + 0.2271311E+00 ( 6.181eV) + 0.2057331E+00 ( 5.598eV) + 0.2020951E+00 ( 5.499eV) + 0.1884871E+00 ( 5.129eV) + 0.1727985E+00 ( 4.702eV) + 0.1588156E+00 ( 4.322eV) + 0.1359721E+00 ( 3.700eV) + -0.7308698E-01 ( -1.989eV) + -0.7749986E-01 ( -2.109eV) + -0.1293436E+00 ( -3.520eV) + -0.1512678E+00 ( -4.116eV) + -0.1520353E+00 ( -4.137eV) + -0.1760733E+00 ( -4.791eV) + -0.1818750E+00 ( -4.949eV) + -0.2467977E+00 ( -6.716eV) + -0.2516515E+00 ( -6.848eV) + -0.2812943E+00 ( -7.654eV) + -0.3034228E+00 ( -8.257eV) + -0.4065634E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993253E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00071 -0.00500 0.00972 ) + 2 Si ( -0.00071 0.00500 -0.00972 ) + 3 Si ( 0.00391 0.00648 -0.00649 ) + 4 Si ( -0.00391 -0.00648 0.00649 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01112 0.00253 -0.00086 ) + 7 Mg ( 0.01112 -0.00253 0.00086 ) + 8 O ( 0.01057 -0.00113 0.00900 ) + 9 O ( -0.01057 0.00113 -0.00900 ) + 10 O ( 0.01505 0.00295 -0.00177 ) + 11 O ( -0.01505 -0.00295 0.00177 ) + 12 O ( 0.01055 -0.01569 -0.01182 ) + 13 O ( -0.01055 0.01569 0.01182 ) + 14 O ( 0.00265 -0.00348 0.02130 ) + 15 O ( -0.00265 0.00348 -0.02130 ) + 16 O ( -0.04228 -0.02055 0.02531 ) + 17 O ( 0.04228 0.02055 -0.02531 ) + 18 O ( 0.01150 0.00567 -0.01792 ) + 19 O ( -0.01150 -0.00567 0.01792 ) + 20 H ( 0.00325 0.01056 -0.00489 ) + 21 H ( -0.00325 -0.01056 0.00489 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102318E+00 + |F|/nion = 0.487227E-02 + max|Fatom|= 0.533914E-01 ( 2.746eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04721 0.03295 -0.03134 ) + ( 0.04834 0.02040 -0.02514 ) + ( -0.02628 -0.01976 0.07729 ) + =================================================== + |S| = 0.12139E+00 + pressure = 0.483E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04143 + dE/db = 0.02008 + dE/dc = 0.08067 + dE/dalpha = 0.26186 + dE/dbeta = 0.21390 + dE/dgamma = -0.33151 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304550E+01 + main loop : 0.125340E+02 + epilogue : 0.364740E-01 + total : 0.156160E+02 + cputime/step: 0.255796E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.875642E-01 0.178703E-02 + dot products : 0.178191E+01 0.363655E-01 + geodesic : 0.138919E+01 0.283508E-01 + ffm_dgemm : 0.256790E+00 0.524062E-02 + fmf_dgemm : 0.106129E+01 0.216591E-01 + m_diagonalize : 0.248497E-01 0.507136E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172790E+00 0.352632E-02 + local pseudopotentials : 0.446653E-02 0.911537E-04 + non-local pseudopotentials : 0.239704E+01 0.489192E-01 + hartree potentials : 0.784922E-02 0.160188E-03 + ion-ion interaction : 0.182946E+01 0.373360E-01 + structure factors : 0.840189E-01 0.171467E-02 + phase factors : 0.610352E-04 0.124562E-05 + masking and packing : 0.237944E+00 0.485601E-02 + queue fft : 0.222574E+01 0.454233E-01 + queue fft (serial) : 0.120921E+01 0.246778E-01 + queue fft (message passing): 0.830233E+00 0.169435E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 129 -208.89932526 -6.5D-05 0.30674 0.10845 0.00010 0.00081 10494.8 + ok ok + + Restricting overall step due to large component. alpha= 0.77 + Restricting overall step due to uphill motion. alpha= 0.70 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971150320397 47.99999999999998 2.8849679603126788E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.546 -0.340 0.868 > + a2=< -0.086 10.946 0.044 > + a3=< -1.287 0.013 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.612 b= 10.947 c= 10.042 + alpha= 89.640 beta= 89.812 gamma= 93.359 + omega= 725.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62516191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871791E+03 -0.31770E-04 0.24072E-02 + 20 -0.2088872375E+03 -0.42141E-06 0.24732E-05 + 30 -0.2088872384E+03 -0.90283E-08 0.29522E-07 + 40 -0.2088872384E+03 -0.62944E-09 0.23077E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088872384E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2267048128E+02 ( 0.47230E+00/electron) + hartree energy : 0.4600074441E+02 ( 0.95835E+00/electron) + exc-corr energy : -0.5262858750E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009884607E+03 ( -0.95709E+01/ion) + + kinetic (planewave) : 0.1484652619E+03 ( 0.30930E+01/electron) + V_local (planewave) : -0.1455353548E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4200841740E+01 ( -0.87518E-01/electron) + V_Coul (planewave) : 0.9200148881E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6806007291E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8473011061E+00 + + orbital energies: + 0.6152080E+00 ( 16.741eV) + 0.5973615E+00 ( 16.255eV) + 0.5784637E+00 ( 15.741eV) + 0.5686855E+00 ( 15.475eV) + 0.5572637E+00 ( 15.164eV) + 0.5358291E+00 ( 14.581eV) + 0.5256670E+00 ( 14.304eV) + 0.5221237E+00 ( 14.208eV) + 0.4967340E+00 ( 13.517eV) + 0.4892559E+00 ( 13.313eV) + 0.4740742E+00 ( 12.900eV) + 0.4588862E+00 ( 12.487eV) + 0.4539101E+00 ( 12.352eV) + 0.4356711E+00 ( 11.855eV) + 0.4283009E+00 ( 11.655eV) + 0.4175688E+00 ( 11.363eV) + 0.4109911E+00 ( 11.184eV) + 0.4009979E+00 ( 10.912eV) + 0.3851507E+00 ( 10.481eV) + 0.3601548E+00 ( 9.800eV) + 0.3589123E+00 ( 9.767eV) + 0.3379425E+00 ( 9.196eV) + 0.3286916E+00 ( 8.944eV) + 0.3177558E+00 ( 8.647eV) + 0.2978379E+00 ( 8.105eV) + 0.2977434E+00 ( 8.102eV) + 0.2839111E+00 ( 7.726eV) + 0.2781267E+00 ( 7.568eV) + 0.2524316E+00 ( 6.869eV) + 0.2277441E+00 ( 6.197eV) + 0.2060841E+00 ( 5.608eV) + 0.2025519E+00 ( 5.512eV) + 0.1889254E+00 ( 5.141eV) + 0.1734892E+00 ( 4.721eV) + 0.1598687E+00 ( 4.350eV) + 0.1366540E+00 ( 3.719eV) + -0.7272025E-01 ( -1.979eV) + -0.7699703E-01 ( -2.095eV) + -0.1278922E+00 ( -3.480eV) + -0.1511597E+00 ( -4.113eV) + -0.1512493E+00 ( -4.116eV) + -0.1759639E+00 ( -4.788eV) + -0.1807103E+00 ( -4.917eV) + -0.2468088E+00 ( -6.716eV) + -0.2519846E+00 ( -6.857eV) + -0.2806437E+00 ( -7.637eV) + -0.3031668E+00 ( -8.250eV) + -0.4064313E+00 ( -11.060eV) + + Total PSPW energy : -0.2088872384E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305598E+01 + main loop : 0.125886E+02 + epilogue : 0.369780E-01 + total : 0.156815E+02 + cputime/step: 0.155414E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100430E+00 0.123988E-02 + dot products : 0.245918E+01 0.303603E-01 + geodesic : 0.228733E+01 0.282387E-01 + ffm_dgemm : 0.432866E+00 0.534403E-02 + fmf_dgemm : 0.179200E+01 0.221234E-01 + m_diagonalize : 0.424337E-01 0.523873E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285468E+00 0.352429E-02 + local pseudopotentials : 0.595093E-03 0.734682E-05 + non-local pseudopotentials : 0.325623E+01 0.402004E-01 + hartree potentials : 0.130677E-01 0.161330E-03 + ion-ion interaction : 0.117998E+01 0.145677E-01 + structure factors : 0.100693E+00 0.124313E-02 + phase factors : 0.619888E-04 0.765294E-06 + masking and packing : 0.360900E+00 0.445556E-02 + queue fft : 0.369863E+01 0.456620E-01 + queue fft (serial) : 0.200818E+01 0.247924E-01 + queue fft (message passing): 0.137635E+01 0.169920E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:26 2011 <<< + Line search: + step= 0.70 grad=-9.2D-03 hess= 3.8D-02 energy= -208.887238 mode=bracket + new step= 0.12 predicted energy= -208.899884 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.285 0.849 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.688 beta= 90.030 gamma= 92.872 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496374 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954378E+03 -0.22070E-04 0.16910E-02 + 20 -0.2088954792E+03 -0.31442E-06 0.17445E-05 + 30 -0.2088954798E+03 -0.69013E-08 0.22262E-07 + 40 -0.2088954798E+03 -0.83654E-09 0.15638E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954798E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261311581E+02 ( 0.47111E+00/electron) + hartree energy : 0.4596337028E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5261012123E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009708854E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483982116E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454686041E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4207450969E+01 ( -0.87655E-01/electron) + V_Coul (planewave) : 0.9192674056E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803578128E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476186771E+00 + + orbital energies: + 0.6144379E+00 ( 16.720eV) + 0.5953577E+00 ( 16.201eV) + 0.5783815E+00 ( 15.739eV) + 0.5676012E+00 ( 15.445eV) + 0.5565041E+00 ( 15.143eV) + 0.5360789E+00 ( 14.588eV) + 0.5249425E+00 ( 14.285eV) + 0.5211213E+00 ( 14.181eV) + 0.4954887E+00 ( 13.483eV) + 0.4879496E+00 ( 13.278eV) + 0.4724160E+00 ( 12.855eV) + 0.4574782E+00 ( 12.449eV) + 0.4538463E+00 ( 12.350eV) + 0.4343620E+00 ( 11.820eV) + 0.4290039E+00 ( 11.674eV) + 0.4160898E+00 ( 11.322eV) + 0.4109594E+00 ( 11.183eV) + 0.3998529E+00 ( 10.881eV) + 0.3843005E+00 ( 10.457eV) + 0.3592345E+00 ( 9.775eV) + 0.3573682E+00 ( 9.725eV) + 0.3377882E+00 ( 9.192eV) + 0.3280357E+00 ( 8.926eV) + 0.3166905E+00 ( 8.618eV) + 0.2977252E+00 ( 8.102eV) + 0.2974879E+00 ( 8.095eV) + 0.2833839E+00 ( 7.711eV) + 0.2782640E+00 ( 7.572eV) + 0.2527101E+00 ( 6.877eV) + 0.2272554E+00 ( 6.184eV) + 0.2056952E+00 ( 5.597eV) + 0.2021925E+00 ( 5.502eV) + 0.1885752E+00 ( 5.131eV) + 0.1730001E+00 ( 4.708eV) + 0.1590105E+00 ( 4.327eV) + 0.1361007E+00 ( 3.704eV) + -0.7304118E-01 ( -1.988eV) + -0.7745653E-01 ( -2.108eV) + -0.1290915E+00 ( -3.513eV) + -0.1512652E+00 ( -4.116eV) + -0.1519217E+00 ( -4.134eV) + -0.1760508E+00 ( -4.791eV) + -0.1816832E+00 ( -4.944eV) + -0.2467813E+00 ( -6.715eV) + -0.2517105E+00 ( -6.849eV) + -0.2812071E+00 ( -7.652eV) + -0.3033837E+00 ( -8.256eV) + -0.4065398E+00 ( -11.063eV) + + Total PSPW energy : -0.2088954798E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304789E+01 + main loop : 0.134066E+02 + epilogue : 0.372291E-01 + total : 0.164917E+02 + cputime/step: 0.157725E+00 ( 85 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.104617E+00 0.123079E-02 + dot products : 0.266425E+01 0.313441E-01 + geodesic : 0.235630E+01 0.277212E-01 + ffm_dgemm : 0.426841E+00 0.502166E-02 + fmf_dgemm : 0.189577E+01 0.223031E-01 + m_diagonalize : 0.415170E-01 0.488436E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299524E+00 0.352382E-02 + local pseudopotentials : 0.604868E-03 0.711609E-05 + non-local pseudopotentials : 0.361221E+01 0.424966E-01 + hartree potentials : 0.137556E-01 0.161830E-03 + ion-ion interaction : 0.118158E+01 0.139010E-01 + structure factors : 0.103405E+00 0.121653E-02 + phase factors : 0.641346E-04 0.754525E-06 + masking and packing : 0.393349E+00 0.462763E-02 + queue fft : 0.392239E+01 0.461458E-01 + queue fft (serial) : 0.210212E+01 0.247308E-01 + queue fft (message passing): 0.148962E+01 0.175249E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995848070283 48.00000000000001 4.1519297170111713E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.064 gamma= 92.795 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493969 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088946051E+03 -0.69260E-06 0.42632E-04 + 20 -0.2088946064E+03 -0.10048E-07 0.55927E-07 + 30 -0.2088946064E+03 -0.94599E-09 0.52642E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946064E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260438903E+02 ( 0.47092E+00/electron) + hartree energy : 0.4595569710E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260682089E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009679071E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483816248E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454524698E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4204730580E+01 ( -0.87599E-01/electron) + V_Coul (planewave) : 0.9191139421E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803142962E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476604562E+00 + + orbital energies: + 0.6143136E+00 ( 16.716eV) + 0.5950015E+00 ( 16.191eV) + 0.5784284E+00 ( 15.740eV) + 0.5676045E+00 ( 15.445eV) + 0.5564333E+00 ( 15.141eV) + 0.5362049E+00 ( 14.591eV) + 0.5249117E+00 ( 14.284eV) + 0.5209419E+00 ( 14.176eV) + 0.4953503E+00 ( 13.479eV) + 0.4876706E+00 ( 13.270eV) + 0.4720803E+00 ( 12.846eV) + 0.4572004E+00 ( 12.441eV) + 0.4538345E+00 ( 12.350eV) + 0.4341745E+00 ( 11.815eV) + 0.4291022E+00 ( 11.677eV) + 0.4158669E+00 ( 11.316eV) + 0.4109431E+00 ( 11.182eV) + 0.3996156E+00 ( 10.874eV) + 0.3841923E+00 ( 10.454eV) + 0.3591620E+00 ( 9.773eV) + 0.3571232E+00 ( 9.718eV) + 0.3377841E+00 ( 9.192eV) + 0.3277897E+00 ( 8.920eV) + 0.3165374E+00 ( 8.613eV) + 0.2977633E+00 ( 8.103eV) + 0.2974812E+00 ( 8.095eV) + 0.2833359E+00 ( 7.710eV) + 0.2783487E+00 ( 7.574eV) + 0.2527585E+00 ( 6.878eV) + 0.2271981E+00 ( 6.182eV) + 0.2057192E+00 ( 5.598eV) + 0.2021781E+00 ( 5.502eV) + 0.1884708E+00 ( 5.129eV) + 0.1729042E+00 ( 4.705eV) + 0.1588261E+00 ( 4.322eV) + 0.1360031E+00 ( 3.701eV) + -0.7309119E-01 ( -1.989eV) + -0.7750784E-01 ( -2.109eV) + -0.1293017E+00 ( -3.519eV) + -0.1513037E+00 ( -4.117eV) + -0.1520467E+00 ( -4.137eV) + -0.1761093E+00 ( -4.792eV) + -0.1818635E+00 ( -4.949eV) + -0.2468155E+00 ( -6.716eV) + -0.2516849E+00 ( -6.849eV) + -0.2812917E+00 ( -7.654eV) + -0.3034501E+00 ( -8.257eV) + -0.4065935E+00 ( -11.064eV) + + Total PSPW energy : -0.2088946064E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305702E+01 + main loop : 0.959298E+01 + epilogue : 0.363832E-01 + total : 0.126864E+02 + cputime/step: 0.157262E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.753827E-01 0.123578E-02 + dot products : 0.186050E+01 0.305000E-01 + geodesic : 0.166443E+01 0.272857E-01 + ffm_dgemm : 0.318083E+00 0.521447E-02 + fmf_dgemm : 0.139024E+01 0.227908E-01 + m_diagonalize : 0.311499E-01 0.510654E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214928E+00 0.352342E-02 + local pseudopotentials : 0.674009E-03 0.110493E-04 + non-local pseudopotentials : 0.253521E+01 0.415609E-01 + hartree potentials : 0.100198E-01 0.164259E-03 + ion-ion interaction : 0.885091E+00 0.145097E-01 + structure factors : 0.744505E-01 0.122050E-02 + phase factors : 0.591278E-04 0.969308E-06 + masking and packing : 0.285048E+00 0.467292E-02 + queue fft : 0.279536E+01 0.458256E-01 + queue fft (serial) : 0.150514E+01 0.246744E-01 + queue fft (message passing): 0.105644E+01 0.173187E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.087 gamma= 92.744 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492474 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067554E+03 -0.70847E-06 0.35362E-04 + 20 -0.2089067567E+03 -0.78868E-08 0.33291E-07 + 30 -0.2089067567E+03 -0.77802E-09 0.40788E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067567E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259610249E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596168637E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260706401E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009658898E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1484019741E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454772570E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4220206355E+01 ( -0.87921E-01/electron) + V_Coul (planewave) : 0.9192337274E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803178098E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477371839E+00 + + orbital energies: + 0.6143087E+00 ( 16.716eV) + 0.5948274E+00 ( 16.186eV) + 0.5785571E+00 ( 15.743eV) + 0.5674599E+00 ( 15.441eV) + 0.5562343E+00 ( 15.136eV) + 0.5354903E+00 ( 14.572eV) + 0.5245290E+00 ( 14.273eV) + 0.5207039E+00 ( 14.169eV) + 0.4951908E+00 ( 13.475eV) + 0.4877521E+00 ( 13.273eV) + 0.4719193E+00 ( 12.842eV) + 0.4569860E+00 ( 12.435eV) + 0.4537775E+00 ( 12.348eV) + 0.4339438E+00 ( 11.808eV) + 0.4292721E+00 ( 11.681eV) + 0.4156241E+00 ( 11.310eV) + 0.4108740E+00 ( 11.181eV) + 0.3995225E+00 ( 10.872eV) + 0.3841230E+00 ( 10.453eV) + 0.3589503E+00 ( 9.768eV) + 0.3569010E+00 ( 9.712eV) + 0.3375665E+00 ( 9.186eV) + 0.3278337E+00 ( 8.921eV) + 0.3163018E+00 ( 8.607eV) + 0.2974845E+00 ( 8.095eV) + 0.2974392E+00 ( 8.094eV) + 0.2832022E+00 ( 7.706eV) + 0.2784349E+00 ( 7.577eV) + 0.2528906E+00 ( 6.882eV) + 0.2270999E+00 ( 6.180eV) + 0.2057333E+00 ( 5.598eV) + 0.2019963E+00 ( 5.497eV) + 0.1883940E+00 ( 5.127eV) + 0.1727620E+00 ( 4.701eV) + 0.1586828E+00 ( 4.318eV) + 0.1358787E+00 ( 3.697eV) + -0.7304684E-01 ( -1.988eV) + -0.7745300E-01 ( -2.108eV) + -0.1293526E+00 ( -3.520eV) + -0.1512111E+00 ( -4.115eV) + -0.1520061E+00 ( -4.136eV) + -0.1760574E+00 ( -4.791eV) + -0.1818957E+00 ( -4.950eV) + -0.2467477E+00 ( -6.714eV) + -0.2515770E+00 ( -6.846eV) + -0.2812797E+00 ( -7.654eV) + -0.3034150E+00 ( -8.256eV) + -0.4065541E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067567E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305167E+01 + main loop : 0.907551E+01 + epilogue : 0.372989E-01 + total : 0.121645E+02 + cputime/step: 0.156474E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.720198E-01 0.124172E-02 + dot products : 0.178667E+01 0.308046E-01 + geodesic : 0.167445E+01 0.288698E-01 + ffm_dgemm : 0.312860E+00 0.539413E-02 + fmf_dgemm : 0.126953E+01 0.218885E-01 + m_diagonalize : 0.306280E-01 0.528068E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204565E+00 0.352699E-02 + local pseudopotentials : 0.586987E-03 0.101205E-04 + non-local pseudopotentials : 0.228342E+01 0.393692E-01 + hartree potentials : 0.922775E-02 0.159099E-03 + ion-ion interaction : 0.884920E+00 0.152572E-01 + structure factors : 0.720048E-01 0.124146E-02 + phase factors : 0.689030E-04 0.118798E-05 + masking and packing : 0.264315E+00 0.455715E-02 + queue fft : 0.261450E+01 0.450777E-01 + queue fft (serial) : 0.143165E+01 0.246837E-01 + queue fft (message passing): 0.961260E+00 0.165735E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995903779483 48.00000000000000 4.0962205169137178E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.265 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.110 gamma= 92.693 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491066 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003856E+03 -0.32943E-06 0.22996E-04 + 20 -0.2089003862E+03 -0.46376E-08 0.23968E-07 + 30 -0.2089003862E+03 -0.85808E-09 0.14330E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003862E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259045397E+02 ( 0.47063E+00/electron) + hartree energy : 0.4595059837E+02 ( 0.95730E+00/electron) + exc-corr energy : -0.5260369096E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009638471E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483764212E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454497870E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4210080787E+01 ( -0.87710E-01/electron) + V_Coul (planewave) : 0.9190119674E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6802729622E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477490306E+00 + + orbital energies: + 0.6143475E+00 ( 16.717eV) + 0.5946130E+00 ( 16.180eV) + 0.5787004E+00 ( 15.747eV) + 0.5675313E+00 ( 15.443eV) + 0.5561893E+00 ( 15.135eV) + 0.5354541E+00 ( 14.571eV) + 0.5245331E+00 ( 14.273eV) + 0.5205857E+00 ( 14.166eV) + 0.4952250E+00 ( 13.476eV) + 0.4876767E+00 ( 13.270eV) + 0.4718237E+00 ( 12.839eV) + 0.4568437E+00 ( 12.431eV) + 0.4538551E+00 ( 12.350eV) + 0.4338681E+00 ( 11.806eV) + 0.4293501E+00 ( 11.683eV) + 0.4154395E+00 ( 11.305eV) + 0.4108332E+00 ( 11.179eV) + 0.3994429E+00 ( 10.869eV) + 0.3840208E+00 ( 10.450eV) + 0.3588740E+00 ( 9.766eV) + 0.3567129E+00 ( 9.707eV) + 0.3375749E+00 ( 9.186eV) + 0.3277903E+00 ( 8.920eV) + 0.3161514E+00 ( 8.603eV) + 0.2974689E+00 ( 8.095eV) + 0.2974493E+00 ( 8.094eV) + 0.2831218E+00 ( 7.704eV) + 0.2784709E+00 ( 7.578eV) + 0.2529061E+00 ( 6.882eV) + 0.2272160E+00 ( 6.183eV) + 0.2057415E+00 ( 5.599eV) + 0.2019546E+00 ( 5.496eV) + 0.1883294E+00 ( 5.125eV) + 0.1726741E+00 ( 4.699eV) + 0.1585114E+00 ( 4.313eV) + 0.1357850E+00 ( 3.695eV) + -0.7315907E-01 ( -1.991eV) + -0.7756103E-01 ( -2.111eV) + -0.1295303E+00 ( -3.525eV) + -0.1512957E+00 ( -4.117eV) + -0.1521543E+00 ( -4.140eV) + -0.1761271E+00 ( -4.793eV) + -0.1820488E+00 ( -4.954eV) + -0.2468340E+00 ( -6.717eV) + -0.2516241E+00 ( -6.847eV) + -0.2813916E+00 ( -7.657eV) + -0.3034885E+00 ( -8.258eV) + -0.4066242E+00 ( -11.065eV) + + Total PSPW energy : -0.2089003862E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305851E+01 + main loop : 0.859854E+01 + epilogue : 0.359480E-01 + total : 0.116930E+02 + cputime/step: 0.150851E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.715101E-01 0.125456E-02 + dot products : 0.162736E+01 0.285501E-01 + geodesic : 0.144113E+01 0.252830E-01 + ffm_dgemm : 0.291646E+00 0.511660E-02 + fmf_dgemm : 0.119575E+01 0.209781E-01 + m_diagonalize : 0.287142E-01 0.503758E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201019E+00 0.352665E-02 + local pseudopotentials : 0.648975E-03 0.113855E-04 + non-local pseudopotentials : 0.221340E+01 0.388316E-01 + hartree potentials : 0.858355E-02 0.150589E-03 + ion-ion interaction : 0.885148E+00 0.155289E-01 + structure factors : 0.699310E-01 0.122686E-02 + phase factors : 0.798702E-04 0.140123E-05 + masking and packing : 0.260517E+00 0.457047E-02 + queue fft : 0.255667E+01 0.448538E-01 + queue fft (serial) : 0.140328E+01 0.246189E-01 + queue fft (message passing): 0.943331E+00 0.165497E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:19 2011 <<< +warning: line search wanted E= -208.899884 found E= -208.895480 Flipped sign to alpha=-0.03 + + -------- + Step 130 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06213200 5.24450596 3.33578155 + 2 Si 14.0000 4.11526824 5.44465960 7.50765347 + 3 Si 14.0000 1.09438319 9.73327866 4.38036518 + 4 Si 14.0000 4.08301706 0.95588690 6.46306984 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887592 7.61598558 8.96638644 + 7 Mg 12.0000 4.37852432 3.07317998 1.87704858 + 8 O 8.0000 1.00193896 8.18906023 1.87102059 + 9 O 8.0000 4.17546128 2.50010533 8.97241444 + 10 O 8.0000 3.57129081 6.66486192 4.34399714 + 11 O 8.0000 1.60610943 4.02430364 6.49943788 + 12 O 8.0000 1.60350529 4.40220728 0.47403088 + 13 O 8.0000 3.57389495 6.28695828 10.36940414 + 14 O 8.0000 1.71967859 1.35654356 2.72383998 + 15 O 8.0000 3.45772165 9.33262200 8.11959504 + 16 O 8.0000 4.50955407 10.30544421 3.95811826 + 17 O 8.0000 0.66784618 0.38372135 6.88531676 + 18 O 8.0000 -0.01930921 7.30362554 5.85540624 + 19 O 8.0000 5.19670945 3.38554002 4.98802878 + 20 H 1.0000 4.44201290 7.12000557 2.64158976 + 21 H 1.0000 0.73538734 3.56915999 8.20184526 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.087 gamma= 92.744 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.271 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.087 gamma= 92.744 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492474 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067560E+03 -0.39359E-06 0.23640E-04 + 20 -0.2089067567E+03 -0.50540E-08 0.28529E-07 + 30 -0.2089067567E+03 -0.94217E-09 0.15722E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067567E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259610071E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596168416E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260706392E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009658898E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1484019712E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454772604E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4220197993E+01 ( -0.87921E-01/electron) + V_Coul (planewave) : 0.9192336832E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803178047E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477371930E+00 + + orbital energies: + 0.6143088E+00 ( 16.716eV) + 0.5948273E+00 ( 16.186eV) + 0.5785570E+00 ( 15.743eV) + 0.5674599E+00 ( 15.441eV) + 0.5562344E+00 ( 15.136eV) + 0.5354902E+00 ( 14.572eV) + 0.5245290E+00 ( 14.273eV) + 0.5207038E+00 ( 14.169eV) + 0.4951908E+00 ( 13.475eV) + 0.4877522E+00 ( 13.273eV) + 0.4719195E+00 ( 12.842eV) + 0.4569861E+00 ( 12.435eV) + 0.4537773E+00 ( 12.348eV) + 0.4339438E+00 ( 11.808eV) + 0.4292722E+00 ( 11.681eV) + 0.4156238E+00 ( 11.310eV) + 0.4108739E+00 ( 11.181eV) + 0.3995223E+00 ( 10.872eV) + 0.3841228E+00 ( 10.453eV) + 0.3589505E+00 ( 9.768eV) + 0.3569008E+00 ( 9.712eV) + 0.3375665E+00 ( 9.186eV) + 0.3278339E+00 ( 8.921eV) + 0.3163015E+00 ( 8.607eV) + 0.2974844E+00 ( 8.095eV) + 0.2974392E+00 ( 8.094eV) + 0.2832025E+00 ( 7.706eV) + 0.2784348E+00 ( 7.577eV) + 0.2528905E+00 ( 6.882eV) + 0.2270999E+00 ( 6.180eV) + 0.2057332E+00 ( 5.598eV) + 0.2019962E+00 ( 5.497eV) + 0.1883940E+00 ( 5.127eV) + 0.1727624E+00 ( 4.701eV) + 0.1586830E+00 ( 4.318eV) + 0.1358789E+00 ( 3.697eV) + -0.7304699E-01 ( -1.988eV) + -0.7745311E-01 ( -2.108eV) + -0.1293528E+00 ( -3.520eV) + -0.1512113E+00 ( -4.115eV) + -0.1520063E+00 ( -4.136eV) + -0.1760572E+00 ( -4.791eV) + -0.1818955E+00 ( -4.950eV) + -0.2467480E+00 ( -6.714eV) + -0.2515770E+00 ( -6.846eV) + -0.2812798E+00 ( -7.654eV) + -0.3034150E+00 ( -8.256eV) + -0.4065539E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067567E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00055 -0.00512 0.00989 ) + 2 Si ( -0.00055 0.00512 -0.00989 ) + 3 Si ( 0.00240 0.00558 -0.00578 ) + 4 Si ( -0.00240 -0.00558 0.00578 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01099 0.00271 -0.00085 ) + 7 Mg ( 0.01099 -0.00271 0.00085 ) + 8 O ( 0.01606 0.00190 0.00632 ) + 9 O ( -0.01606 -0.00190 -0.00632 ) + 10 O ( 0.00825 -0.00053 0.00147 ) + 11 O ( -0.00825 0.00053 -0.00147 ) + 12 O ( 0.00240 -0.02029 -0.00790 ) + 13 O ( -0.00240 0.02029 0.00790 ) + 14 O ( 0.00318 -0.00288 0.02103 ) + 15 O ( -0.00318 0.00288 -0.02103 ) + 16 O ( -0.04071 -0.01997 0.02466 ) + 17 O ( 0.04071 0.01997 -0.02466 ) + 18 O ( 0.00827 0.00383 -0.01655 ) + 19 O ( -0.00827 -0.00383 0.01655 ) + 20 H ( 0.00351 0.01076 -0.00512 ) + 21 H ( -0.00351 -0.01076 0.00512 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981019E-01 + |F|/nion = 0.467152E-02 + max|Fatom|= 0.516185E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04655 0.03294 -0.03091 ) + ( 0.04845 0.02073 -0.02478 ) + ( -0.02564 -0.01940 0.07771 ) + =================================================== + |S| = 0.12113E+00 + pressure = 0.483E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04088 + dE/db = 0.02041 + dE/dc = 0.08104 + dE/dalpha = 0.25794 + dE/dbeta = 0.20907 + dE/dgamma = -0.33195 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304129E+01 + main loop : 0.133704E+02 + epilogue : 0.370541E-01 + total : 0.164487E+02 + cputime/step: 0.243098E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.944853E-01 0.171791E-02 + dot products : 0.199793E+01 0.363261E-01 + geodesic : 0.156919E+01 0.285306E-01 + ffm_dgemm : 0.289069E+00 0.525581E-02 + fmf_dgemm : 0.117685E+01 0.213972E-01 + m_diagonalize : 0.290024E-01 0.527317E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193826E+00 0.352411E-02 + local pseudopotentials : 0.437784E-02 0.795971E-04 + non-local pseudopotentials : 0.262416E+01 0.477121E-01 + hartree potentials : 0.880504E-02 0.160092E-03 + ion-ion interaction : 0.182954E+01 0.332643E-01 + structure factors : 0.883992E-01 0.160726E-02 + phase factors : 0.629425E-04 0.114441E-05 + masking and packing : 0.263545E+00 0.479172E-02 + queue fft : 0.248933E+01 0.452605E-01 + queue fft (serial) : 0.135918E+01 0.247123E-01 + queue fft (message passing): 0.917611E+00 0.166838E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 130 -208.90675670 -7.4D-03 0.29825 0.10496 0.00037 0.00286 10580.0 + ok + + Forcing step in negative mode 1 eval=-2.2D+03 grad= 9.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.44 + Restricting overall step due to uphill motion. alpha= 0.39 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966549383020 48.00000000000000 3.3450616979990855E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.345 0.860 > + a2=< -0.084 10.949 0.043 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.615 b= 10.950 c= 10.042 + alpha= 89.665 beta= 89.911 gamma= 93.401 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62531750 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088958238E+03 -0.43976E-04 0.47467E-02 + 20 -0.2088959061E+03 -0.61175E-06 0.33828E-05 + 30 -0.2088959073E+03 -0.12928E-07 0.45577E-07 + 40 -0.2088959073E+03 -0.72731E-09 0.36158E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088959073E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263120247E+02 ( 0.47148E+00/electron) + hartree energy : 0.4605259658E+02 ( 0.95943E+00/electron) + exc-corr energy : -0.5262480860E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009051051E+03 ( -0.95669E+01/ion) + + kinetic (planewave) : 0.1484609451E+03 ( 0.30929E+01/electron) + V_local (planewave) : -0.1456671318E+03 ( -0.30347E+01/electron) + V_nl (planewave) : -0.4212403444E+01 ( -0.87758E-01/electron) + V_Coul (planewave) : 0.9210519315E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6805540046E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8475612393E+00 + + orbital energies: + 0.6146360E+00 ( 16.725eV) + 0.5974386E+00 ( 16.257eV) + 0.5769968E+00 ( 15.701eV) + 0.5680234E+00 ( 15.457eV) + 0.5573870E+00 ( 15.167eV) + 0.5354603E+00 ( 14.571eV) + 0.5249840E+00 ( 14.286eV) + 0.5216408E+00 ( 14.195eV) + 0.4964479E+00 ( 13.509eV) + 0.4891172E+00 ( 13.310eV) + 0.4734211E+00 ( 12.883eV) + 0.4589813E+00 ( 12.490eV) + 0.4532926E+00 ( 12.335eV) + 0.4347615E+00 ( 11.831eV) + 0.4276600E+00 ( 11.637eV) + 0.4175966E+00 ( 11.363eV) + 0.4106581E+00 ( 11.175eV) + 0.4002755E+00 ( 10.892eV) + 0.3843641E+00 ( 10.459eV) + 0.3596670E+00 ( 9.787eV) + 0.3588700E+00 ( 9.765eV) + 0.3373551E+00 ( 9.180eV) + 0.3288225E+00 ( 8.948eV) + 0.3167769E+00 ( 8.620eV) + 0.2975755E+00 ( 8.098eV) + 0.2973970E+00 ( 8.093eV) + 0.2835637E+00 ( 7.716eV) + 0.2772029E+00 ( 7.543eV) + 0.2521606E+00 ( 6.862eV) + 0.2273956E+00 ( 6.188eV) + 0.2053839E+00 ( 5.589eV) + 0.2023147E+00 ( 5.505eV) + 0.1884531E+00 ( 5.128eV) + 0.1730087E+00 ( 4.708eV) + 0.1599765E+00 ( 4.353eV) + 0.1360671E+00 ( 3.703eV) + -0.7319181E-01 ( -1.992eV) + -0.7784535E-01 ( -2.118eV) + -0.1274643E+00 ( -3.469eV) + -0.1516533E+00 ( -4.127eV) + -0.1519214E+00 ( -4.134eV) + -0.1759692E+00 ( -4.788eV) + -0.1810858E+00 ( -4.928eV) + -0.2472001E+00 ( -6.727eV) + -0.2520223E+00 ( -6.858eV) + -0.2807026E+00 ( -7.638eV) + -0.3041027E+00 ( -8.275eV) + -0.4063731E+00 ( -11.058eV) + + Total PSPW energy : -0.2088959073E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305699E+01 + main loop : 0.136559E+02 + epilogue : 0.379698E-01 + total : 0.167509E+02 + cputime/step: 0.155181E+00 ( 88 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.107810E+00 0.122512E-02 + dot products : 0.275896E+01 0.313519E-01 + geodesic : 0.242612E+01 0.275695E-01 + ffm_dgemm : 0.448720E+00 0.509909E-02 + fmf_dgemm : 0.189538E+01 0.215384E-01 + m_diagonalize : 0.442939E-01 0.503340E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.310452E+00 0.352787E-02 + local pseudopotentials : 0.581980E-03 0.661341E-05 + non-local pseudopotentials : 0.363092E+01 0.412604E-01 + hartree potentials : 0.138884E-01 0.157822E-03 + ion-ion interaction : 0.118010E+01 0.134102E-01 + structure factors : 0.105570E+00 0.119966E-02 + phase factors : 0.669956E-04 0.761314E-06 + masking and packing : 0.396128E+00 0.450145E-02 + queue fft : 0.403398E+01 0.458407E-01 + queue fft (serial) : 0.217369E+01 0.247011E-01 + queue fft (message passing): 0.152152E+01 0.172900E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:52 2011 <<< + Line search: + step= 0.39 grad=-1.4D-02 hess= 1.1D-01 energy= -208.895907 mode=bracket + new step= 0.07 predicted energy= -208.907241 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991527454834 48.00000000000000 8.4725451664269258E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.284 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.057 gamma= 92.857 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498251 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088950786E+03 -0.29127E-04 0.32902E-02 + 20 -0.2088951336E+03 -0.41898E-06 0.22182E-05 + 30 -0.2088951345E+03 -0.91006E-08 0.31149E-07 + 40 -0.2088951345E+03 -0.75127E-09 0.23329E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088951345E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260407608E+02 ( 0.47092E+00/electron) + hartree energy : 0.4596826799E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260817280E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009560310E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483883266E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454813730E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4206152201E+01 ( -0.87628E-01/electron) + V_Coul (planewave) : 0.9193653599E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803326122E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476694454E+00 + + orbital energies: + 0.6143225E+00 ( 16.717eV) + 0.5953096E+00 ( 16.199eV) + 0.5781823E+00 ( 15.733eV) + 0.5674878E+00 ( 15.442eV) + 0.5564804E+00 ( 15.143eV) + 0.5360148E+00 ( 14.586eV) + 0.5248310E+00 ( 14.281eV) + 0.5209822E+00 ( 14.177eV) + 0.4954025E+00 ( 13.481eV) + 0.4878452E+00 ( 13.275eV) + 0.4722611E+00 ( 12.851eV) + 0.4574219E+00 ( 12.447eV) + 0.4537336E+00 ( 12.347eV) + 0.4341551E+00 ( 11.814eV) + 0.4289438E+00 ( 11.672eV) + 0.4160042E+00 ( 11.320eV) + 0.4108996E+00 ( 11.181eV) + 0.3997120E+00 ( 10.877eV) + 0.3841783E+00 ( 10.454eV) + 0.3591276E+00 ( 9.772eV) + 0.3572939E+00 ( 9.723eV) + 0.3377086E+00 ( 9.190eV) + 0.3280341E+00 ( 8.926eV) + 0.3164810E+00 ( 8.612eV) + 0.2976552E+00 ( 8.100eV) + 0.2974462E+00 ( 8.094eV) + 0.2833199E+00 ( 7.710eV) + 0.2781130E+00 ( 7.568eV) + 0.2526577E+00 ( 6.875eV) + 0.2271770E+00 ( 6.182eV) + 0.2055848E+00 ( 5.594eV) + 0.2021365E+00 ( 5.500eV) + 0.1884765E+00 ( 5.129eV) + 0.1729048E+00 ( 4.705eV) + 0.1589696E+00 ( 4.326eV) + 0.1359727E+00 ( 3.700eV) + -0.7315983E-01 ( -1.991eV) + -0.7764446E-01 ( -2.113eV) + -0.1290831E+00 ( -3.513eV) + -0.1513731E+00 ( -4.119eV) + -0.1520896E+00 ( -4.139eV) + -0.1760711E+00 ( -4.791eV) + -0.1818074E+00 ( -4.947eV) + -0.2468665E+00 ( -6.718eV) + -0.2517235E+00 ( -6.850eV) + -0.2812589E+00 ( -7.654eV) + -0.3035654E+00 ( -8.260eV) + -0.4065459E+00 ( -11.063eV) + + Total PSPW energy : -0.2088951345E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306111E+01 + main loop : 0.130318E+02 + epilogue : 0.366859E-01 + total : 0.161296E+02 + cputime/step: 0.157009E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102462E+00 0.123448E-02 + dot products : 0.254801E+01 0.306990E-01 + geodesic : 0.228763E+01 0.275618E-01 + ffm_dgemm : 0.436509E+00 0.525914E-02 + fmf_dgemm : 0.190893E+01 0.229992E-01 + m_diagonalize : 0.423381E-01 0.510098E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292732E+00 0.352689E-02 + local pseudopotentials : 0.635147E-03 0.765237E-05 + non-local pseudopotentials : 0.348684E+01 0.420101E-01 + hartree potentials : 0.134332E-01 0.161846E-03 + ion-ion interaction : 0.118006E+01 0.142176E-01 + structure factors : 0.101355E+00 0.122114E-02 + phase factors : 0.646114E-04 0.778451E-06 + masking and packing : 0.376977E+00 0.454190E-02 + queue fft : 0.379158E+01 0.456817E-01 + queue fft (serial) : 0.204900E+01 0.246867E-01 + queue fft (message passing): 0.142695E+01 0.171922E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995850346546 48.00000000000001 4.1496534542773134E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.080 gamma= 92.772 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493881 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993139E+03 -0.10645E-05 0.82426E-04 + 20 -0.2088993160E+03 -0.14589E-07 0.84445E-07 + 30 -0.2088993160E+03 -0.62322E-09 0.99965E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993160E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259917157E+02 ( 0.47082E+00/electron) + hartree energy : 0.4595955855E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260646340E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009634468E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483880592E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454656895E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211334104E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9191911710E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803098117E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477022229E+00 + + orbital energies: + 0.6143509E+00 ( 16.717eV) + 0.5949871E+00 ( 16.191eV) + 0.5784192E+00 ( 15.740eV) + 0.5675026E+00 ( 15.443eV) + 0.5564084E+00 ( 15.141eV) + 0.5359399E+00 ( 14.584eV) + 0.5246845E+00 ( 14.278eV) + 0.5208038E+00 ( 14.172eV) + 0.4952705E+00 ( 13.477eV) + 0.4876824E+00 ( 13.271eV) + 0.4718778E+00 ( 12.841eV) + 0.4570606E+00 ( 12.437eV) + 0.4537904E+00 ( 12.348eV) + 0.4340257E+00 ( 11.811eV) + 0.4291044E+00 ( 11.677eV) + 0.4157808E+00 ( 11.314eV) + 0.4109410E+00 ( 11.182eV) + 0.3995269E+00 ( 10.872eV) + 0.3841350E+00 ( 10.453eV) + 0.3590176E+00 ( 9.769eV) + 0.3570026E+00 ( 9.715eV) + 0.3376390E+00 ( 9.188eV) + 0.3278404E+00 ( 8.921eV) + 0.3164107E+00 ( 8.610eV) + 0.2976810E+00 ( 8.100eV) + 0.2974689E+00 ( 8.095eV) + 0.2833033E+00 ( 7.709eV) + 0.2783126E+00 ( 7.573eV) + 0.2527928E+00 ( 6.879eV) + 0.2271174E+00 ( 6.180eV) + 0.2057100E+00 ( 5.598eV) + 0.2020856E+00 ( 5.499eV) + 0.1884663E+00 ( 5.128eV) + 0.1727804E+00 ( 4.702eV) + 0.1588181E+00 ( 4.322eV) + 0.1359465E+00 ( 3.699eV) + -0.7311107E-01 ( -1.989eV) + -0.7753972E-01 ( -2.110eV) + -0.1293239E+00 ( -3.519eV) + -0.1512916E+00 ( -4.117eV) + -0.1520660E+00 ( -4.138eV) + -0.1760754E+00 ( -4.791eV) + -0.1818918E+00 ( -4.950eV) + -0.2468171E+00 ( -6.716eV) + -0.2516575E+00 ( -6.848eV) + -0.2812986E+00 ( -7.655eV) + -0.3034640E+00 ( -8.258eV) + -0.4065623E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993160E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306185E+01 + main loop : 0.102712E+02 + epilogue : 0.388870E-01 + total : 0.133720E+02 + cputime/step: 0.160488E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.798376E-01 0.124746E-02 + dot products : 0.210443E+01 0.328817E-01 + geodesic : 0.181196E+01 0.283119E-01 + ffm_dgemm : 0.344725E+00 0.538633E-02 + fmf_dgemm : 0.145431E+01 0.227236E-01 + m_diagonalize : 0.338316E-01 0.528619E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225718E+00 0.352684E-02 + local pseudopotentials : 0.582933E-03 0.910833E-05 + non-local pseudopotentials : 0.277158E+01 0.433060E-01 + hartree potentials : 0.105159E-01 0.164311E-03 + ion-ion interaction : 0.885035E+00 0.138287E-01 + structure factors : 0.799086E-01 0.124857E-02 + phase factors : 0.667572E-04 0.104308E-05 + masking and packing : 0.292744E+00 0.457412E-02 + queue fft : 0.296630E+01 0.463484E-01 + queue fft (serial) : 0.158130E+01 0.247077E-01 + queue fft (message passing): 0.112846E+01 0.176322E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995894644344 48.00000000000001 4.1053556564918381E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.268 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.716 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491092 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006756E+03 -0.72721E-06 0.54875E-04 + 20 -0.2089006769E+03 -0.84792E-08 0.44902E-07 + 30 -0.2089006769E+03 -0.78069E-09 0.44568E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006769E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259491673E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595128539E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5260500290E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009683183E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483829536E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454504799E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4211114795E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9190257079E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6802901298E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477256573E+00 + + orbital energies: + 0.6143990E+00 ( 16.719eV) + 0.5946838E+00 ( 16.182eV) + 0.5787536E+00 ( 15.749eV) + 0.5675913E+00 ( 15.445eV) + 0.5562182E+00 ( 15.136eV) + 0.5354580E+00 ( 14.571eV) + 0.5245816E+00 ( 14.275eV) + 0.5206551E+00 ( 14.168eV) + 0.4952968E+00 ( 13.478eV) + 0.4877548E+00 ( 13.273eV) + 0.4719137E+00 ( 12.842eV) + 0.4569146E+00 ( 12.433eV) + 0.4538896E+00 ( 12.351eV) + 0.4339757E+00 ( 11.809eV) + 0.4293390E+00 ( 11.683eV) + 0.4155180E+00 ( 11.307eV) + 0.4108468E+00 ( 11.180eV) + 0.3995264E+00 ( 10.872eV) + 0.3840828E+00 ( 10.452eV) + 0.3589338E+00 ( 9.767eV) + 0.3567944E+00 ( 9.709eV) + 0.3375976E+00 ( 9.187eV) + 0.3278156E+00 ( 8.920eV) + 0.3162445E+00 ( 8.606eV) + 0.2974922E+00 ( 8.095eV) + 0.2974658E+00 ( 8.095eV) + 0.2831584E+00 ( 7.705eV) + 0.2784944E+00 ( 7.578eV) + 0.2529096E+00 ( 6.882eV) + 0.2272536E+00 ( 6.184eV) + 0.2057831E+00 ( 5.600eV) + 0.2019804E+00 ( 5.496eV) + 0.1883661E+00 ( 5.126eV) + 0.1727157E+00 ( 4.700eV) + 0.1585618E+00 ( 4.315eV) + 0.1358372E+00 ( 3.696eV) + -0.7311208E-01 ( -1.989eV) + -0.7749249E-01 ( -2.109eV) + -0.1294806E+00 ( -3.523eV) + -0.1512608E+00 ( -4.116eV) + -0.1520793E+00 ( -4.138eV) + -0.1761115E+00 ( -4.792eV) + -0.1819748E+00 ( -4.952eV) + -0.2468060E+00 ( -6.716eV) + -0.2516288E+00 ( -6.847eV) + -0.2813535E+00 ( -7.656eV) + -0.3034300E+00 ( -8.257eV) + -0.4066148E+00 ( -11.065eV) + + Total PSPW energy : -0.2089006769E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305899E+01 + main loop : 0.955643E+01 + epilogue : 0.375359E-01 + total : 0.126530E+02 + cputime/step: 0.159274E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.752518E-01 0.125420E-02 + dot products : 0.191261E+01 0.318768E-01 + geodesic : 0.166472E+01 0.277453E-01 + ffm_dgemm : 0.317764E+00 0.529606E-02 + fmf_dgemm : 0.133066E+01 0.221777E-01 + m_diagonalize : 0.313323E-01 0.522204E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211752E+00 0.352921E-02 + local pseudopotentials : 0.589848E-03 0.983079E-05 + non-local pseudopotentials : 0.253883E+01 0.423139E-01 + hartree potentials : 0.968409E-02 0.161401E-03 + ion-ion interaction : 0.884957E+00 0.147493E-01 + structure factors : 0.761507E-01 0.126918E-02 + phase factors : 0.681877E-04 0.113646E-05 + masking and packing : 0.271943E+00 0.453238E-02 + queue fft : 0.276316E+01 0.460526E-01 + queue fft (serial) : 0.148461E+01 0.247435E-01 + queue fft (message passing): 0.104242E+01 0.173737E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995441398463 48.00000000000000 4.5586015367860000E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.080 gamma= 92.772 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493881 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993211E+03 -0.70337E-06 0.49554E-04 + 20 -0.2088993223E+03 -0.78534E-08 0.42485E-07 + 30 -0.2088993223E+03 -0.69286E-09 0.38722E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993223E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259920820E+02 ( 0.47082E+00/electron) + hartree energy : 0.4595875515E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5260640932E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009642749E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483878474E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454640117E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211228871E+01 ( -0.87734E-01/electron) + V_Coul (planewave) : 0.9191751029E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803090885E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477017586E+00 + + orbital energies: + 0.6143553E+00 ( 16.718eV) + 0.5949711E+00 ( 16.190eV) + 0.5784254E+00 ( 15.740eV) + 0.5674931E+00 ( 15.442eV) + 0.5563978E+00 ( 15.140eV) + 0.5359402E+00 ( 14.584eV) + 0.5246876E+00 ( 14.278eV) + 0.5208145E+00 ( 14.172eV) + 0.4952671E+00 ( 13.477eV) + 0.4876780E+00 ( 13.270eV) + 0.4718875E+00 ( 12.841eV) + 0.4570440E+00 ( 12.437eV) + 0.4537877E+00 ( 12.348eV) + 0.4340342E+00 ( 11.811eV) + 0.4291073E+00 ( 11.677eV) + 0.4157725E+00 ( 11.314eV) + 0.4109416E+00 ( 11.182eV) + 0.3995312E+00 ( 10.872eV) + 0.3841336E+00 ( 10.453eV) + 0.3590224E+00 ( 9.770eV) + 0.3569929E+00 ( 9.714eV) + 0.3376466E+00 ( 9.188eV) + 0.3278335E+00 ( 8.921eV) + 0.3164112E+00 ( 8.610eV) + 0.2976831E+00 ( 8.100eV) + 0.2974698E+00 ( 8.095eV) + 0.2833096E+00 ( 7.709eV) + 0.2783264E+00 ( 7.574eV) + 0.2527967E+00 ( 6.879eV) + 0.2271191E+00 ( 6.180eV) + 0.2057136E+00 ( 5.598eV) + 0.2020855E+00 ( 5.499eV) + 0.1884751E+00 ( 5.129eV) + 0.1727870E+00 ( 4.702eV) + 0.1587957E+00 ( 4.321eV) + 0.1359528E+00 ( 3.699eV) + -0.7311002E-01 ( -1.989eV) + -0.7753416E-01 ( -2.110eV) + -0.1293399E+00 ( -3.520eV) + -0.1513005E+00 ( -4.117eV) + -0.1520637E+00 ( -4.138eV) + -0.1760709E+00 ( -4.791eV) + -0.1818849E+00 ( -4.949eV) + -0.2468131E+00 ( -6.716eV) + -0.2516549E+00 ( -6.848eV) + -0.2813022E+00 ( -7.655eV) + -0.3034486E+00 ( -8.257eV) + -0.4065636E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307456E+01 + main loop : 0.936265E+01 + epilogue : 0.373919E-01 + total : 0.124746E+02 + cputime/step: 0.153486E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.749059E-01 0.122797E-02 + dot products : 0.183426E+01 0.300699E-01 + geodesic : 0.158696E+01 0.260158E-01 + ffm_dgemm : 0.313118E+00 0.513308E-02 + fmf_dgemm : 0.131229E+01 0.215130E-01 + m_diagonalize : 0.310771E-01 0.509461E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215212E+00 0.352807E-02 + local pseudopotentials : 0.591040E-03 0.968917E-05 + non-local pseudopotentials : 0.247951E+01 0.406477E-01 + hartree potentials : 0.936341E-02 0.153499E-03 + ion-ion interaction : 0.885119E+00 0.145102E-01 + structure factors : 0.750980E-01 0.123112E-02 + phase factors : 0.720024E-04 0.118037E-05 + masking and packing : 0.271234E+00 0.444645E-02 + queue fft : 0.275683E+01 0.451939E-01 + queue fft (serial) : 0.150113E+01 0.246087E-01 + queue fft (message passing): 0.102469E+01 0.167982E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.080 gamma= 92.772 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493881 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993344E+03 -0.11491E-07 0.29779E-05 + 20 -0.2088993344E+03 -0.75298E-09 0.47620E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993344E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259925975E+02 ( 0.47082E+00/electron) + hartree energy : 0.4595712732E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260629424E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009659283E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483873956E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454606192E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211015695E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9191425465E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803075566E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477009476E+00 + + orbital energies: + 0.6143640E+00 ( 16.718eV) + 0.5949374E+00 ( 16.189eV) + 0.5784375E+00 ( 15.740eV) + 0.5674726E+00 ( 15.442eV) + 0.5563764E+00 ( 15.140eV) + 0.5359404E+00 ( 14.584eV) + 0.5246935E+00 ( 14.278eV) + 0.5208360E+00 ( 14.173eV) + 0.4952602E+00 ( 13.477eV) + 0.4876689E+00 ( 13.270eV) + 0.4719068E+00 ( 12.841eV) + 0.4570101E+00 ( 12.436eV) + 0.4537821E+00 ( 12.348eV) + 0.4340509E+00 ( 11.811eV) + 0.4291129E+00 ( 11.677eV) + 0.4157557E+00 ( 11.313eV) + 0.4109428E+00 ( 11.182eV) + 0.3995398E+00 ( 10.872eV) + 0.3841306E+00 ( 10.453eV) + 0.3590317E+00 ( 9.770eV) + 0.3569731E+00 ( 9.714eV) + 0.3376615E+00 ( 9.188eV) + 0.3278197E+00 ( 8.920eV) + 0.3164122E+00 ( 8.610eV) + 0.2976878E+00 ( 8.101eV) + 0.2974709E+00 ( 8.095eV) + 0.2833217E+00 ( 7.710eV) + 0.2783542E+00 ( 7.574eV) + 0.2528042E+00 ( 6.879eV) + 0.2271226E+00 ( 6.180eV) + 0.2057212E+00 ( 5.598eV) + 0.2020855E+00 ( 5.499eV) + 0.1884925E+00 ( 5.129eV) + 0.1727999E+00 ( 4.702eV) + 0.1587506E+00 ( 4.320eV) + 0.1359654E+00 ( 3.700eV) + -0.7310886E-01 ( -1.989eV) + -0.7752298E-01 ( -2.110eV) + -0.1293729E+00 ( -3.520eV) + -0.1513181E+00 ( -4.118eV) + -0.1520589E+00 ( -4.138eV) + -0.1760625E+00 ( -4.791eV) + -0.1818710E+00 ( -4.949eV) + -0.2468060E+00 ( -6.716eV) + -0.2516496E+00 ( -6.848eV) + -0.2813090E+00 ( -7.655eV) + -0.3034176E+00 ( -8.256eV) + -0.4065661E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993344E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223324E+00 + main loop : 0.609848E+01 + epilogue : 0.366940E-01 + total : 0.635850E+01 + cputime/step: 0.160486E+00 ( 38 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.477614E-01 0.125688E-02 + dot products : 0.122912E+01 0.323451E-01 + geodesic : 0.105398E+01 0.277362E-01 + ffm_dgemm : 0.194736E+00 0.512462E-02 + fmf_dgemm : 0.815754E+00 0.214672E-01 + m_diagonalize : 0.190029E-01 0.500077E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.133928E+00 0.352443E-02 + local pseudopotentials : 0.607014E-03 0.159740E-04 + non-local pseudopotentials : 0.162828E+01 0.428496E-01 + hartree potentials : 0.587153E-02 0.154514E-03 + ion-ion interaction : 0.589778E+00 0.155205E-01 + structure factors : 0.498018E-01 0.131057E-02 + phase factors : 0.689030E-04 0.181324E-05 + masking and packing : 0.175600E+00 0.462104E-02 + queue fft : 0.173969E+01 0.457813E-01 + queue fft (serial) : 0.935501E+00 0.246185E-01 + queue fft (message passing): 0.655205E+00 0.172422E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:53 2011 <<< +warning: line search wanted E= -208.907241 found E= -208.895134 Giving up search, set alpha= 0.01 + + -------- + Step 131 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06212731 5.24408880 3.33591887 + 2 Si 14.0000 4.11520798 5.44346532 7.50790348 + 3 Si 14.0000 1.09440513 9.73285089 4.38044619 + 4 Si 14.0000 4.08293016 0.95470323 6.46337617 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888736 7.61549312 8.96651141 + 7 Mg 12.0000 4.37844793 3.07206100 1.87731094 + 8 O 8.0000 1.00181876 8.18852940 1.87123724 + 9 O 8.0000 4.17551653 2.49902472 8.97258512 + 10 O 8.0000 3.57134334 6.66396969 4.34408064 + 11 O 8.0000 1.60599195 4.02358443 6.49974171 + 12 O 8.0000 1.60363316 4.40194294 0.47398341 + 13 O 8.0000 3.57370213 6.28561118 10.36983895 + 14 O 8.0000 1.71963532 1.35606354 2.72400684 + 15 O 8.0000 3.45769997 9.33149058 8.11981552 + 16 O 8.0000 4.50935386 10.30409436 3.95846949 + 17 O 8.0000 0.66798143 0.38345976 6.88535286 + 18 O 8.0000 -0.01920124 7.30351127 5.85536936 + 19 O 8.0000 5.19653653 3.38404285 4.98845299 + 20 H 1.0000 4.44182329 7.11877446 2.64174134 + 21 H 1.0000 0.73551200 3.56877966 8.20208101 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.083 gamma= 92.758 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.083 gamma= 92.758 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493175 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:05:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991806E+03 -0.28264E-07 0.45799E-05 + 20 -0.2088991806E+03 -0.46668E-09 0.17415E-08 + 30 -0.2088991806E+03 -0.22543E-09 0.12770E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991806E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259846794E+02 ( 0.47080E+00/electron) + hartree energy : 0.4595734817E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260601561E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009646701E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483858776E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454608267E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4210893997E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9191469633E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803038533E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477047257E+00 + + orbital energies: + 0.6143475E+00 ( 16.717eV) + 0.5949432E+00 ( 16.189eV) + 0.5784412E+00 ( 15.740eV) + 0.5674902E+00 ( 15.442eV) + 0.5563916E+00 ( 15.140eV) + 0.5359586E+00 ( 14.584eV) + 0.5246806E+00 ( 14.277eV) + 0.5207921E+00 ( 14.172eV) + 0.4952396E+00 ( 13.476eV) + 0.4876519E+00 ( 13.270eV) + 0.4718543E+00 ( 12.840eV) + 0.4570202E+00 ( 12.436eV) + 0.4537992E+00 ( 12.349eV) + 0.4340049E+00 ( 11.810eV) + 0.4291351E+00 ( 11.677eV) + 0.4157437E+00 ( 11.313eV) + 0.4109495E+00 ( 11.183eV) + 0.3995049E+00 ( 10.871eV) + 0.3841240E+00 ( 10.453eV) + 0.3590034E+00 ( 9.769eV) + 0.3569593E+00 ( 9.713eV) + 0.3376461E+00 ( 9.188eV) + 0.3278200E+00 ( 8.921eV) + 0.3164031E+00 ( 8.610eV) + 0.2976909E+00 ( 8.101eV) + 0.2974632E+00 ( 8.094eV) + 0.2832943E+00 ( 7.709eV) + 0.2783434E+00 ( 7.574eV) + 0.2528073E+00 ( 6.879eV) + 0.2271124E+00 ( 6.180eV) + 0.2057121E+00 ( 5.598eV) + 0.2020822E+00 ( 5.499eV) + 0.1884688E+00 ( 5.129eV) + 0.1727778E+00 ( 4.702eV) + 0.1587904E+00 ( 4.321eV) + 0.1359458E+00 ( 3.699eV) + -0.7311054E-01 ( -1.989eV) + -0.7753406E-01 ( -2.110eV) + -0.1293687E+00 ( -3.520eV) + -0.1512855E+00 ( -4.117eV) + -0.1520729E+00 ( -4.138eV) + -0.1760810E+00 ( -4.791eV) + -0.1819118E+00 ( -4.950eV) + -0.2468117E+00 ( -6.716eV) + -0.2516492E+00 ( -6.848eV) + -0.2813133E+00 ( -7.655eV) + -0.3034521E+00 ( -8.257eV) + -0.4065682E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991806E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00066 -0.00503 0.00979 ) + 2 Si ( -0.00066 0.00503 -0.00979 ) + 3 Si ( 0.00393 0.00644 -0.00643 ) + 4 Si ( -0.00393 -0.00644 0.00643 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01107 0.00259 -0.00083 ) + 7 Mg ( 0.01107 -0.00259 0.00083 ) + 8 O ( 0.01057 -0.00116 0.00891 ) + 9 O ( -0.01057 0.00116 -0.00891 ) + 10 O ( 0.01492 0.00293 -0.00169 ) + 11 O ( -0.01492 -0.00293 0.00169 ) + 12 O ( 0.01065 -0.01568 -0.01183 ) + 13 O ( -0.01065 0.01568 0.01183 ) + 14 O ( 0.00264 -0.00338 0.02131 ) + 15 O ( -0.00264 0.00338 -0.02131 ) + 16 O ( -0.04223 -0.02062 0.02533 ) + 17 O ( 0.04223 0.02062 -0.02533 ) + 18 O ( 0.01146 0.00568 -0.01801 ) + 19 O ( -0.01146 -0.00568 0.01801 ) + 20 H ( 0.00322 0.01056 -0.00490 ) + 21 H ( -0.00322 -0.01056 0.00490 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102302E+00 + |F|/nion = 0.487155E-02 + max|Fatom|= 0.533889E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04752 0.03325 -0.03153 ) + ( 0.04881 0.02056 -0.02523 ) + ( -0.02653 -0.01980 0.07737 ) + =================================================== + |S| = 0.12199E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04170 + dE/db = 0.02023 + dE/dc = 0.08078 + dE/dalpha = 0.26277 + dE/dbeta = 0.21573 + dE/dgamma = -0.33469 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304541E+01 + main loop : 0.126718E+02 + epilogue : 0.372119E-01 + total : 0.157544E+02 + cputime/step: 0.248467E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.916774E-01 0.179760E-02 + dot products : 0.177347E+01 0.347738E-01 + geodesic : 0.140230E+01 0.274960E-01 + ffm_dgemm : 0.258453E+00 0.506771E-02 + fmf_dgemm : 0.107113E+01 0.210026E-01 + m_diagonalize : 0.252404E-01 0.494910E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180332E+00 0.353592E-02 + local pseudopotentials : 0.438476E-02 0.859756E-04 + non-local pseudopotentials : 0.239766E+01 0.470129E-01 + hartree potentials : 0.779438E-02 0.152831E-03 + ion-ion interaction : 0.183163E+01 0.359144E-01 + structure factors : 0.866637E-01 0.169929E-02 + phase factors : 0.708103E-04 0.138844E-05 + masking and packing : 0.258588E+00 0.507035E-02 + queue fft : 0.232855E+01 0.456578E-01 + queue fft (serial) : 0.126947E+01 0.248915E-01 + queue fft (message passing): 0.869294E+00 0.170450E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 131 -208.89918061 7.6D-03 0.30690 0.10851 0.00019 0.00159 10673.5 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+03 grad= 2.8D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.46 + Restricting overall step due to uphill motion. alpha= 0.23 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983508849611 47.99999999999999 1.6491150389441600E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.314 0.854 > + a2=< -0.083 10.952 0.042 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.952 c= 10.043 + alpha= 89.681 beta= 89.980 gamma= 93.123 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513793 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088920846E+03 -0.13489E-04 0.15450E-02 + 20 -0.2088921096E+03 -0.18510E-06 0.10261E-05 + 30 -0.2088921100E+03 -0.39842E-08 0.13432E-07 + 40 -0.2088921100E+03 -0.74922E-09 0.82965E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088921100E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2261653277E+02 ( 0.47118E+00/electron) + hartree energy : 0.4600762045E+02 ( 0.95849E+00/electron) + exc-corr energy : -0.5261536313E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009284958E+03 ( -0.95680E+01/ion) + + kinetic (planewave) : 0.1484132951E+03 ( 0.30919E+01/electron) + V_local (planewave) : -0.1455646393E+03 ( -0.30326E+01/electron) + V_nl (planewave) : -0.4204527298E+01 ( -0.87594E-01/electron) + V_Coul (planewave) : 0.9201524089E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6804283665E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8476111406E+00 + + orbital energies: + 0.6144817E+00 ( 16.721eV) + 0.5963637E+00 ( 16.228eV) + 0.5777087E+00 ( 15.720eV) + 0.5677263E+00 ( 15.449eV) + 0.5569205E+00 ( 15.155eV) + 0.5356632E+00 ( 14.576eV) + 0.5248343E+00 ( 14.282eV) + 0.5213013E+00 ( 14.185eV) + 0.4959431E+00 ( 13.495eV) + 0.4884175E+00 ( 13.291eV) + 0.4728679E+00 ( 12.867eV) + 0.4582228E+00 ( 12.469eV) + 0.4534875E+00 ( 12.340eV) + 0.4344848E+00 ( 11.823eV) + 0.4283282E+00 ( 11.655eV) + 0.4167604E+00 ( 11.341eV) + 0.4107418E+00 ( 11.177eV) + 0.4000343E+00 ( 10.886eV) + 0.3843683E+00 ( 10.459eV) + 0.3593508E+00 ( 9.779eV) + 0.3581544E+00 ( 9.746eV) + 0.3375433E+00 ( 9.185eV) + 0.3284751E+00 ( 8.938eV) + 0.3166703E+00 ( 8.617eV) + 0.2976085E+00 ( 8.098eV) + 0.2974470E+00 ( 8.094eV) + 0.2834495E+00 ( 7.713eV) + 0.2774628E+00 ( 7.550eV) + 0.2523358E+00 ( 6.866eV) + 0.2272867E+00 ( 6.185eV) + 0.2055730E+00 ( 5.594eV) + 0.2022172E+00 ( 5.503eV) + 0.1884574E+00 ( 5.128eV) + 0.1729410E+00 ( 4.706eV) + 0.1594770E+00 ( 4.340eV) + 0.1359806E+00 ( 3.700eV) + -0.7325467E-01 ( -1.993eV) + -0.7785653E-01 ( -2.119eV) + -0.1282700E+00 ( -3.490eV) + -0.1515567E+00 ( -4.124eV) + -0.1520604E+00 ( -4.138eV) + -0.1760057E+00 ( -4.789eV) + -0.1814831E+00 ( -4.938eV) + -0.2470503E+00 ( -6.723eV) + -0.2519282E+00 ( -6.855eV) + -0.2810339E+00 ( -7.647eV) + -0.3038560E+00 ( -8.268eV) + -0.4064647E+00 ( -11.061eV) + + Total PSPW energy : -0.2088921100E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306208E+01 + main loop : 0.122827E+02 + epilogue : 0.367870E-01 + total : 0.153816E+02 + cputime/step: 0.155478E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.971992E-01 0.123037E-02 + dot products : 0.247070E+01 0.312746E-01 + geodesic : 0.212187E+01 0.268592E-01 + ffm_dgemm : 0.413656E+00 0.523615E-02 + fmf_dgemm : 0.168439E+01 0.213214E-01 + m_diagonalize : 0.405531E-01 0.513330E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278658E+00 0.352732E-02 + local pseudopotentials : 0.593901E-03 0.751773E-05 + non-local pseudopotentials : 0.323697E+01 0.409744E-01 + hartree potentials : 0.124896E-01 0.158096E-03 + ion-ion interaction : 0.118302E+01 0.149749E-01 + structure factors : 0.997779E-01 0.126301E-02 + phase factors : 0.600815E-04 0.760525E-06 + masking and packing : 0.353807E+00 0.447857E-02 + queue fft : 0.359008E+01 0.454441E-01 + queue fft (serial) : 0.194440E+01 0.246127E-01 + queue fft (message passing): 0.133654E+01 0.169183E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:24 2011 <<< + Line search: + step= 0.23 grad=-1.5D-02 hess= 2.0D-01 energy= -208.892110 mode=bracket + new step= 0.04 predicted energy= -208.899476 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.066 gamma= 92.819 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496324 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088964312E+03 -0.92640E-05 0.10915E-02 + 20 -0.2088964487E+03 -0.13320E-06 0.71369E-06 + 30 -0.2088964490E+03 -0.29748E-08 0.10033E-07 + 40 -0.2088964490E+03 -0.95856E-09 0.47930E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964490E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260193862E+02 ( 0.47087E+00/electron) + hartree energy : 0.4596438647E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260734012E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009588131E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483880758E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454736685E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4209089608E+01 ( -0.87689E-01/electron) + V_Coul (planewave) : 0.9192877293E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803215199E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476835925E+00 + + orbital energies: + 0.6142973E+00 ( 16.716eV) + 0.5951326E+00 ( 16.195eV) + 0.5782844E+00 ( 15.736eV) + 0.5673525E+00 ( 15.439eV) + 0.5564515E+00 ( 15.142eV) + 0.5361127E+00 ( 14.588eV) + 0.5248686E+00 ( 14.283eV) + 0.5209213E+00 ( 14.175eV) + 0.4953746E+00 ( 13.480eV) + 0.4877156E+00 ( 13.272eV) + 0.4720738E+00 ( 12.846eV) + 0.4572636E+00 ( 12.443eV) + 0.4537745E+00 ( 12.348eV) + 0.4341174E+00 ( 11.813eV) + 0.4290369E+00 ( 11.675eV) + 0.4159266E+00 ( 11.318eV) + 0.4109185E+00 ( 11.182eV) + 0.3996166E+00 ( 10.874eV) + 0.3841435E+00 ( 10.453eV) + 0.3591422E+00 ( 9.773eV) + 0.3571779E+00 ( 9.719eV) + 0.3377361E+00 ( 9.190eV) + 0.3278415E+00 ( 8.921eV) + 0.3164726E+00 ( 8.612eV) + 0.2976930E+00 ( 8.101eV) + 0.2974357E+00 ( 8.094eV) + 0.2833129E+00 ( 7.709eV) + 0.2782211E+00 ( 7.571eV) + 0.2527128E+00 ( 6.877eV) + 0.2271759E+00 ( 6.182eV) + 0.2055763E+00 ( 5.594eV) + 0.2021439E+00 ( 5.501eV) + 0.1884399E+00 ( 5.128eV) + 0.1728595E+00 ( 4.704eV) + 0.1588570E+00 ( 4.323eV) + 0.1359579E+00 ( 3.700eV) + -0.7311244E-01 ( -1.990eV) + -0.7758265E-01 ( -2.111eV) + -0.1291738E+00 ( -3.515eV) + -0.1513380E+00 ( -4.118eV) + -0.1520867E+00 ( -4.139eV) + -0.1760890E+00 ( -4.792eV) + -0.1818630E+00 ( -4.949eV) + -0.2468335E+00 ( -6.717eV) + -0.2516938E+00 ( -6.849eV) + -0.2812792E+00 ( -7.654eV) + -0.3035430E+00 ( -8.260eV) + -0.4065739E+00 ( -11.064eV) + + Total PSPW energy : -0.2088964490E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304808E+01 + main loop : 0.125688E+02 + epilogue : 0.374999E-01 + total : 0.156543E+02 + cputime/step: 0.163231E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.963345E-01 0.125110E-02 + dot products : 0.261556E+01 0.339683E-01 + geodesic : 0.233131E+01 0.302767E-01 + ffm_dgemm : 0.405771E+00 0.526975E-02 + fmf_dgemm : 0.170751E+01 0.221755E-01 + m_diagonalize : 0.394049E-01 0.511752E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271621E+00 0.352755E-02 + local pseudopotentials : 0.591993E-03 0.768823E-05 + non-local pseudopotentials : 0.333725E+01 0.433410E-01 + hartree potentials : 0.125198E-01 0.162595E-03 + ion-ion interaction : 0.118120E+01 0.153403E-01 + structure factors : 0.100689E+00 0.130765E-02 + phase factors : 0.648499E-04 0.842206E-06 + masking and packing : 0.346462E+00 0.449951E-02 + queue fft : 0.355421E+01 0.461586E-01 + queue fft (serial) : 0.190498E+01 0.247400E-01 + queue fft (message passing): 0.134588E+01 0.174789E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995867269992 48.00000000000001 4.1327300081661633E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.773 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993266E+03 -0.39507E-06 0.27671E-04 + 20 -0.2088993274E+03 -0.51144E-08 0.25140E-07 + 30 -0.2088993274E+03 -0.98869E-09 0.16905E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993274E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259917250E+02 ( 0.47082E+00/electron) + hartree energy : 0.4595981511E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260649155E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009632125E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483881887E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454662576E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211369512E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9191963021E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803101931E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477023495E+00 + + orbital energies: + 0.6143499E+00 ( 16.717eV) + 0.5949922E+00 ( 16.191eV) + 0.5784161E+00 ( 15.740eV) + 0.5675042E+00 ( 15.443eV) + 0.5564094E+00 ( 15.141eV) + 0.5359374E+00 ( 14.584eV) + 0.5246833E+00 ( 14.277eV) + 0.5208035E+00 ( 14.172eV) + 0.4952727E+00 ( 13.477eV) + 0.4876846E+00 ( 13.271eV) + 0.4718787E+00 ( 12.841eV) + 0.4570654E+00 ( 12.437eV) + 0.4537899E+00 ( 12.348eV) + 0.4340259E+00 ( 11.811eV) + 0.4291007E+00 ( 11.677eV) + 0.4157833E+00 ( 11.314eV) + 0.4109395E+00 ( 11.182eV) + 0.3995281E+00 ( 10.872eV) + 0.3841362E+00 ( 10.453eV) + 0.3590176E+00 ( 9.769eV) + 0.3570069E+00 ( 9.715eV) + 0.3376378E+00 ( 9.188eV) + 0.3278415E+00 ( 8.921eV) + 0.3164107E+00 ( 8.610eV) + 0.2976789E+00 ( 8.100eV) + 0.2974698E+00 ( 8.095eV) + 0.2833035E+00 ( 7.709eV) + 0.2783081E+00 ( 7.573eV) + 0.2527906E+00 ( 6.879eV) + 0.2271168E+00 ( 6.180eV) + 0.2057090E+00 ( 5.598eV) + 0.2020850E+00 ( 5.499eV) + 0.1884656E+00 ( 5.128eV) + 0.1727790E+00 ( 4.702eV) + 0.1588204E+00 ( 4.322eV) + 0.1359448E+00 ( 3.699eV) + -0.7311116E-01 ( -1.989eV) + -0.7754121E-01 ( -2.110eV) + -0.1293184E+00 ( -3.519eV) + -0.1512928E+00 ( -4.117eV) + -0.1520667E+00 ( -4.138eV) + -0.1760751E+00 ( -4.791eV) + -0.1818912E+00 ( -4.950eV) + -0.2468174E+00 ( -6.716eV) + -0.2516591E+00 ( -6.848eV) + -0.2812981E+00 ( -7.655eV) + -0.3034669E+00 ( -8.258eV) + -0.4065625E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993274E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305919E+01 + main loop : 0.879779E+01 + epilogue : 0.375950E-01 + total : 0.118946E+02 + cputime/step: 0.159960E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.687284E-01 0.124961E-02 + dot products : 0.173167E+01 0.314850E-01 + geodesic : 0.147713E+01 0.268570E-01 + ffm_dgemm : 0.293083E+00 0.532878E-02 + fmf_dgemm : 0.122154E+01 0.222097E-01 + m_diagonalize : 0.287459E-01 0.522653E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193905E+00 0.352554E-02 + local pseudopotentials : 0.598907E-03 0.108892E-04 + non-local pseudopotentials : 0.233756E+01 0.425010E-01 + hartree potentials : 0.872469E-02 0.158631E-03 + ion-ion interaction : 0.884841E+00 0.160880E-01 + structure factors : 0.728977E-01 0.132541E-02 + phase factors : 0.660419E-04 0.120076E-05 + masking and packing : 0.249913E+00 0.454387E-02 + queue fft : 0.253003E+01 0.460005E-01 + queue fft (serial) : 0.135968E+01 0.247215E-01 + queue fft (message passing): 0.955086E+00 0.173652E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:52 2011 <<< +warning: line search wanted E= -208.899476 found E= -208.896449 Backtracked to alpha= 0.01 + + -------- + Step 132 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06212082 5.24364204 3.33607195 + 2 Si 14.0000 4.11514462 5.44217313 7.50819800 + 3 Si 14.0000 1.09442872 9.73239311 4.38054189 + 4 Si 14.0000 4.08283672 0.95342205 6.46372807 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79890127 7.61496610 8.96665628 + 7 Mg 12.0000 4.37836416 3.07084906 1.87761368 + 8 O 8.0000 1.00168322 8.18795367 1.87148017 + 9 O 8.0000 4.17558222 2.49786150 8.97278979 + 10 O 8.0000 3.57140454 6.66301621 4.34418587 + 11 O 8.0000 1.60586089 4.02279896 6.50008409 + 12 O 8.0000 1.60377741 4.40166881 0.47392696 + 13 O 8.0000 3.57348803 6.28414635 10.37034300 + 14 O 8.0000 1.71958918 1.35554302 2.72419456 + 15 O 8.0000 3.45767626 9.33027215 8.12007540 + 16 O 8.0000 4.50914309 10.30263703 3.95887226 + 17 O 8.0000 0.66812234 0.38317814 6.88539770 + 18 O 8.0000 -0.01908504 7.30339429 5.85532948 + 19 O 8.0000 5.19635048 3.38242088 4.98894048 + 20 H 1.0000 4.44162660 7.11744899 2.64194053 + 21 H 1.0000 0.73563884 3.56836617 8.20232943 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.773 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.079 gamma= 92.773 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993274E+03 -0.39451E-09 0.34717E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993274E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259917233E+02 ( 0.47082E+00/electron) + hartree energy : 0.4595981491E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260649147E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009632125E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483881884E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454662576E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211369087E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9191962981E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803101920E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477023504E+00 + + orbital energies: + 0.6143499E+00 ( 16.717eV) + 0.5949922E+00 ( 16.191eV) + 0.5784161E+00 ( 15.740eV) + 0.5675042E+00 ( 15.443eV) + 0.5564094E+00 ( 15.141eV) + 0.5359373E+00 ( 14.584eV) + 0.5246833E+00 ( 14.277eV) + 0.5208035E+00 ( 14.172eV) + 0.4952727E+00 ( 13.477eV) + 0.4876846E+00 ( 13.271eV) + 0.4718788E+00 ( 12.841eV) + 0.4570654E+00 ( 12.437eV) + 0.4537899E+00 ( 12.348eV) + 0.4340259E+00 ( 11.811eV) + 0.4291007E+00 ( 11.677eV) + 0.4157833E+00 ( 11.314eV) + 0.4109395E+00 ( 11.182eV) + 0.3995281E+00 ( 10.872eV) + 0.3841362E+00 ( 10.453eV) + 0.3590176E+00 ( 9.769eV) + 0.3570069E+00 ( 9.715eV) + 0.3376378E+00 ( 9.188eV) + 0.3278415E+00 ( 8.921eV) + 0.3164107E+00 ( 8.610eV) + 0.2976789E+00 ( 8.100eV) + 0.2974698E+00 ( 8.095eV) + 0.2833035E+00 ( 7.709eV) + 0.2783081E+00 ( 7.573eV) + 0.2527906E+00 ( 6.879eV) + 0.2271168E+00 ( 6.180eV) + 0.2057090E+00 ( 5.598eV) + 0.2020850E+00 ( 5.499eV) + 0.1884656E+00 ( 5.128eV) + 0.1727790E+00 ( 4.702eV) + 0.1588204E+00 ( 4.322eV) + 0.1359448E+00 ( 3.699eV) + -0.7311120E-01 ( -1.989eV) + -0.7754123E-01 ( -2.110eV) + -0.1293185E+00 ( -3.519eV) + -0.1512928E+00 ( -4.117eV) + -0.1520667E+00 ( -4.138eV) + -0.1760751E+00 ( -4.791eV) + -0.1818912E+00 ( -4.950eV) + -0.2468174E+00 ( -6.716eV) + -0.2516591E+00 ( -6.848eV) + -0.2812981E+00 ( -7.655eV) + -0.3034669E+00 ( -8.258eV) + -0.4065625E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993274E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00075 -0.00504 0.00972 ) + 2 Si ( -0.00075 0.00504 -0.00972 ) + 3 Si ( 0.00388 0.00648 -0.00646 ) + 4 Si ( -0.00388 -0.00648 0.00646 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01108 0.00256 -0.00079 ) + 7 Mg ( 0.01108 -0.00256 0.00079 ) + 8 O ( 0.01069 -0.00096 0.00880 ) + 9 O ( -0.01069 0.00096 -0.00880 ) + 10 O ( 0.01486 0.00264 -0.00158 ) + 11 O ( -0.01486 -0.00264 0.00158 ) + 12 O ( 0.01047 -0.01580 -0.01170 ) + 13 O ( -0.01047 0.01580 0.01170 ) + 14 O ( 0.00269 -0.00338 0.02128 ) + 15 O ( -0.00269 0.00338 -0.02128 ) + 16 O ( -0.04229 -0.02055 0.02529 ) + 17 O ( 0.04229 0.02055 -0.02529 ) + 18 O ( 0.01148 0.00555 -0.01790 ) + 19 O ( -0.01148 -0.00555 0.01790 ) + 20 H ( 0.00325 0.01058 -0.00493 ) + 21 H ( -0.00325 -0.01058 0.00493 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102177E+00 + |F|/nion = 0.486556E-02 + max|Fatom|= 0.533916E-01 ( 2.746eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04739 0.03285 -0.03143 ) + ( 0.04815 0.02047 -0.02517 ) + ( -0.02640 -0.01980 0.07731 ) + =================================================== + |S| = 0.12144E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04159 + dE/db = 0.02015 + dE/dc = 0.08070 + dE/dalpha = 0.26223 + dE/dbeta = 0.21477 + dE/dgamma = -0.33035 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222790E+00 + main loop : 0.559153E+01 + epilogue : 0.394700E-01 + total : 0.585379E+01 + cputime/step: 0.139788E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.339773E-01 0.849432E-02 + dot products : 0.369045E+00 0.922612E-01 + geodesic : 0.467670E-01 0.116917E-01 + ffm_dgemm : 0.140030E-01 0.350076E-02 + fmf_dgemm : 0.426192E-01 0.106548E-01 + m_diagonalize : 0.242710E-02 0.606775E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141098E-01 0.352746E-02 + local pseudopotentials : 0.444913E-02 0.111228E-02 + non-local pseudopotentials : 0.600898E+00 0.150225E+00 + hartree potentials : 0.635862E-03 0.158966E-03 + ion-ion interaction : 0.123802E+01 0.309505E+00 + structure factors : 0.324872E-01 0.812179E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.450926E-01 0.112731E-01 + queue fft : 0.186475E+00 0.466186E-01 + queue fft (serial) : 0.992541E-01 0.248135E-01 + queue fft (message passing): 0.710757E-01 0.177689E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 132 -208.89932737 -1.5D-04 0.30658 0.10830 0.00021 0.00172 10722.3 + ok ok + + Restricting overall step due to large component. alpha= 0.74 + Restricting overall step due to uphill motion. alpha= 0.67 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971370011177 48.00000000000000 2.8629988823070107E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.545 -0.336 0.872 > + a2=< -0.085 10.946 0.044 > + a3=< -1.288 0.013 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.612 b= 10.947 c= 10.042 + alpha= 89.642 beta= 89.780 gamma= 93.322 + omega= 725.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62513313 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088872302E+03 -0.31632E-04 0.25152E-02 + 20 -0.2088872887E+03 -0.43173E-06 0.24713E-05 + 30 -0.2088872896E+03 -0.97770E-08 0.32044E-07 + 40 -0.2088872896E+03 -0.68171E-09 0.27553E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088872896E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2266901972E+02 ( 0.47227E+00/electron) + hartree energy : 0.4600808866E+02 ( 0.95850E+00/electron) + exc-corr energy : -0.5262784638E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009795085E+03 ( -0.95705E+01/ion) + + kinetic (planewave) : 0.1484617844E+03 ( 0.30930E+01/electron) + V_local (planewave) : -0.1455487122E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4201095573E+01 ( -0.87523E-01/electron) + V_Coul (planewave) : 0.9201617733E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6805913422E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8473073740E+00 + + orbital energies: + 0.6151320E+00 ( 16.739eV) + 0.5971585E+00 ( 16.250eV) + 0.5784486E+00 ( 15.741eV) + 0.5687330E+00 ( 15.476eV) + 0.5572258E+00 ( 15.163eV) + 0.5356981E+00 ( 14.577eV) + 0.5256245E+00 ( 14.303eV) + 0.5220618E+00 ( 14.206eV) + 0.4966478E+00 ( 13.515eV) + 0.4891718E+00 ( 13.311eV) + 0.4741890E+00 ( 12.903eV) + 0.4591563E+00 ( 12.494eV) + 0.4539612E+00 ( 12.353eV) + 0.4356658E+00 ( 11.855eV) + 0.4282609E+00 ( 11.654eV) + 0.4174496E+00 ( 11.359eV) + 0.4109965E+00 ( 11.184eV) + 0.4010613E+00 ( 10.914eV) + 0.3852383E+00 ( 10.483eV) + 0.3600960E+00 ( 9.799eV) + 0.3589437E+00 ( 9.767eV) + 0.3379056E+00 ( 9.195eV) + 0.3286198E+00 ( 8.942eV) + 0.3177848E+00 ( 8.647eV) + 0.2979491E+00 ( 8.108eV) + 0.2978007E+00 ( 8.104eV) + 0.2838170E+00 ( 7.723eV) + 0.2778743E+00 ( 7.561eV) + 0.2523912E+00 ( 6.868eV) + 0.2276552E+00 ( 6.195eV) + 0.2062512E+00 ( 5.612eV) + 0.2024861E+00 ( 5.510eV) + 0.1889657E+00 ( 5.142eV) + 0.1734441E+00 ( 4.720eV) + 0.1599158E+00 ( 4.352eV) + 0.1366350E+00 ( 3.718eV) + -0.7273567E-01 ( -1.979eV) + -0.7702107E-01 ( -2.096eV) + -0.1278011E+00 ( -3.478eV) + -0.1511165E+00 ( -4.112eV) + -0.1512598E+00 ( -4.116eV) + -0.1759060E+00 ( -4.787eV) + -0.1808100E+00 ( -4.920eV) + -0.2467586E+00 ( -6.715eV) + -0.2520382E+00 ( -6.858eV) + -0.2807495E+00 ( -7.640eV) + -0.3032348E+00 ( -8.252eV) + -0.4064749E+00 ( -11.061eV) + + Total PSPW energy : -0.2088872896E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305823E+01 + main loop : 0.130455E+02 + epilogue : 0.371919E-01 + total : 0.161410E+02 + cputime/step: 0.159092E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101477E+00 0.123752E-02 + dot products : 0.264322E+01 0.322343E-01 + geodesic : 0.232973E+01 0.284113E-01 + ffm_dgemm : 0.436939E+00 0.532853E-02 + fmf_dgemm : 0.182164E+01 0.222151E-01 + m_diagonalize : 0.429943E-01 0.524320E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289037E+00 0.352484E-02 + local pseudopotentials : 0.571012E-03 0.696357E-05 + non-local pseudopotentials : 0.349937E+01 0.426752E-01 + hartree potentials : 0.135922E-01 0.165759E-03 + ion-ion interaction : 0.118256E+01 0.144214E-01 + structure factors : 0.102576E+00 0.125093E-02 + phase factors : 0.569820E-04 0.694903E-06 + masking and packing : 0.363000E+00 0.442683E-02 + queue fft : 0.377863E+01 0.460808E-01 + queue fft (serial) : 0.203293E+01 0.247919E-01 + queue fft (message passing): 0.142162E+01 0.173368E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:14 2011 <<< + Line search: + step= 0.67 grad=-9.7D-03 hess= 4.2D-02 energy= -208.887290 mode=bracket + new step= 0.12 predicted energy= -208.899892 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.285 0.849 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.689 beta= 90.027 gamma= 92.869 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496566 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954408E+03 -0.21801E-04 0.17574E-02 + 20 -0.2088954819E+03 -0.31878E-06 0.17234E-05 + 30 -0.2088954825E+03 -0.74843E-08 0.23803E-07 + 40 -0.2088954825E+03 -0.89155E-09 0.18344E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954825E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261172115E+02 ( 0.47108E+00/electron) + hartree energy : 0.4596650000E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260986228E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009662989E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483968704E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454752780E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4207413783E+01 ( -0.87654E-01/electron) + V_Coul (planewave) : 0.9193300000E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803545746E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476266980E+00 + + orbital energies: + 0.6144153E+00 ( 16.719eV) + 0.5953789E+00 ( 16.201eV) + 0.5783280E+00 ( 15.737eV) + 0.5675890E+00 ( 15.445eV) + 0.5565078E+00 ( 15.143eV) + 0.5360349E+00 ( 14.586eV) + 0.5249252E+00 ( 14.284eV) + 0.5210822E+00 ( 14.179eV) + 0.4954865E+00 ( 13.483eV) + 0.4879345E+00 ( 13.277eV) + 0.4724090E+00 ( 12.855eV) + 0.4575062E+00 ( 12.449eV) + 0.4538400E+00 ( 12.350eV) + 0.4343347E+00 ( 11.819eV) + 0.4289833E+00 ( 11.673eV) + 0.4160701E+00 ( 11.322eV) + 0.4109415E+00 ( 11.182eV) + 0.3998407E+00 ( 10.880eV) + 0.3842982E+00 ( 10.457eV) + 0.3592144E+00 ( 9.775eV) + 0.3573800E+00 ( 9.725eV) + 0.3377653E+00 ( 9.191eV) + 0.3280353E+00 ( 8.926eV) + 0.3166626E+00 ( 8.617eV) + 0.2977059E+00 ( 8.101eV) + 0.2974937E+00 ( 8.095eV) + 0.2833656E+00 ( 7.711eV) + 0.2782134E+00 ( 7.571eV) + 0.2526926E+00 ( 6.876eV) + 0.2272377E+00 ( 6.184eV) + 0.2056918E+00 ( 5.597eV) + 0.2021730E+00 ( 5.501eV) + 0.1885613E+00 ( 5.131eV) + 0.1729771E+00 ( 4.707eV) + 0.1590118E+00 ( 4.327eV) + 0.1360747E+00 ( 3.703eV) + -0.7307039E-01 ( -1.988eV) + -0.7749091E-01 ( -2.109eV) + -0.1290606E+00 ( -3.512eV) + -0.1512820E+00 ( -4.117eV) + -0.1519473E+00 ( -4.135eV) + -0.1760420E+00 ( -4.790eV) + -0.1817056E+00 ( -4.945eV) + -0.2467982E+00 ( -6.716eV) + -0.2517193E+00 ( -6.850eV) + -0.2812163E+00 ( -7.652eV) + -0.3034281E+00 ( -8.257eV) + -0.4065407E+00 ( -11.063eV) + + Total PSPW energy : -0.2088954825E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305078E+01 + main loop : 0.123921E+02 + epilogue : 0.364859E-01 + total : 0.154793E+02 + cputime/step: 0.156862E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.958793E-01 0.121366E-02 + dot products : 0.242036E+01 0.306375E-01 + geodesic : 0.220877E+01 0.279591E-01 + ffm_dgemm : 0.423388E+00 0.535934E-02 + fmf_dgemm : 0.180970E+01 0.229076E-01 + m_diagonalize : 0.408559E-01 0.517163E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278544E+00 0.352588E-02 + local pseudopotentials : 0.602007E-03 0.762034E-05 + non-local pseudopotentials : 0.326089E+01 0.412771E-01 + hartree potentials : 0.120800E-01 0.152911E-03 + ion-ion interaction : 0.118009E+01 0.149378E-01 + structure factors : 0.974212E-01 0.123318E-02 + phase factors : 0.619888E-04 0.784669E-06 + masking and packing : 0.366210E+00 0.463557E-02 + queue fft : 0.360674E+01 0.456549E-01 + queue fft (serial) : 0.195067E+01 0.246920E-01 + queue fft (message passing): 0.135784E+01 0.171879E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995847843581 47.99999999999999 4.1521564192237292E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.066 gamma= 92.797 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494574 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945997E+03 -0.69914E-06 0.44980E-04 + 20 -0.2088946010E+03 -0.10283E-07 0.57027E-07 + 30 -0.2088946010E+03 -0.97840E-09 0.55017E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946010E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260289464E+02 ( 0.47089E+00/electron) + hartree energy : 0.4595806029E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260661875E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009639937E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483805518E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454579211E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4204679495E+01 ( -0.87597E-01/electron) + V_Coul (planewave) : 0.9191612059E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803117714E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476694259E+00 + + orbital energies: + 0.6142904E+00 ( 16.716eV) + 0.5950171E+00 ( 16.191eV) + 0.5783763E+00 ( 15.739eV) + 0.5675890E+00 ( 15.445eV) + 0.5564363E+00 ( 15.142eV) + 0.5361768E+00 ( 14.590eV) + 0.5248912E+00 ( 14.283eV) + 0.5209148E+00 ( 14.175eV) + 0.4953478E+00 ( 13.479eV) + 0.4876622E+00 ( 13.270eV) + 0.4720631E+00 ( 12.846eV) + 0.4572145E+00 ( 12.442eV) + 0.4538130E+00 ( 12.349eV) + 0.4341431E+00 ( 11.814eV) + 0.4290759E+00 ( 11.676eV) + 0.4158622E+00 ( 11.316eV) + 0.4109259E+00 ( 11.182eV) + 0.3995989E+00 ( 10.874eV) + 0.3841775E+00 ( 10.454eV) + 0.3591453E+00 ( 9.773eV) + 0.3571312E+00 ( 9.718eV) + 0.3377635E+00 ( 9.191eV) + 0.3277963E+00 ( 8.920eV) + 0.3165012E+00 ( 8.613eV) + 0.2977437E+00 ( 8.102eV) + 0.2974785E+00 ( 8.095eV) + 0.2833246E+00 ( 7.710eV) + 0.2783008E+00 ( 7.573eV) + 0.2527402E+00 ( 6.877eV) + 0.2271831E+00 ( 6.182eV) + 0.2057003E+00 ( 5.597eV) + 0.2021656E+00 ( 5.501eV) + 0.1884511E+00 ( 5.128eV) + 0.1728839E+00 ( 4.704eV) + 0.1588300E+00 ( 4.322eV) + 0.1359761E+00 ( 3.700eV) + -0.7311673E-01 ( -1.990eV) + -0.7754739E-01 ( -2.110eV) + -0.1292752E+00 ( -3.518eV) + -0.1513268E+00 ( -4.118eV) + -0.1520766E+00 ( -4.138eV) + -0.1761085E+00 ( -4.792eV) + -0.1818812E+00 ( -4.949eV) + -0.2468346E+00 ( -6.717eV) + -0.2516927E+00 ( -6.849eV) + -0.2812968E+00 ( -7.655eV) + -0.3034943E+00 ( -8.259eV) + -0.4065930E+00 ( -11.064eV) + + Total PSPW energy : -0.2088946010E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306353E+01 + main loop : 0.101013E+02 + epilogue : 0.377679E-01 + total : 0.132026E+02 + cputime/step: 0.168354E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.754027E-01 0.125671E-02 + dot products : 0.213403E+01 0.355671E-01 + geodesic : 0.170185E+01 0.283641E-01 + ffm_dgemm : 0.327193E+00 0.545322E-02 + fmf_dgemm : 0.141797E+01 0.236328E-01 + m_diagonalize : 0.313427E-01 0.522379E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211462E+00 0.352437E-02 + local pseudopotentials : 0.637054E-03 0.106176E-04 + non-local pseudopotentials : 0.285393E+01 0.475655E-01 + hartree potentials : 0.101900E-01 0.169834E-03 + ion-ion interaction : 0.884844E+00 0.147474E-01 + structure factors : 0.797539E-01 0.132923E-02 + phase factors : 0.770092E-04 0.128349E-05 + masking and packing : 0.297697E+00 0.496161E-02 + queue fft : 0.287107E+01 0.478512E-01 + queue fft (serial) : 0.149697E+01 0.249496E-01 + queue fft (message passing): 0.112411E+01 0.187351E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.749 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493348 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067392E+03 -0.71238E-06 0.36435E-04 + 20 -0.2089067405E+03 -0.81456E-08 0.33381E-07 + 30 -0.2089067405E+03 -0.79082E-09 0.41846E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067405E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259454223E+02 ( 0.47072E+00/electron) + hartree energy : 0.4596353373E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260689848E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009624249E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484010675E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454818766E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220141778E+01 ( -0.87920E-01/electron) + V_Coul (planewave) : 0.9192706746E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803157437E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477467675E+00 + + orbital energies: + 0.6142849E+00 ( 16.716eV) + 0.5948392E+00 ( 16.187eV) + 0.5785056E+00 ( 15.742eV) + 0.5674429E+00 ( 15.441eV) + 0.5562374E+00 ( 15.136eV) + 0.5354730E+00 ( 14.571eV) + 0.5245066E+00 ( 14.273eV) + 0.5206841E+00 ( 14.169eV) + 0.4951879E+00 ( 13.475eV) + 0.4877479E+00 ( 13.272eV) + 0.4718953E+00 ( 12.841eV) + 0.4569909E+00 ( 12.435eV) + 0.4537458E+00 ( 12.347eV) + 0.4339099E+00 ( 11.807eV) + 0.4292418E+00 ( 11.680eV) + 0.4156297E+00 ( 11.310eV) + 0.4108576E+00 ( 11.180eV) + 0.3995026E+00 ( 10.871eV) + 0.3840998E+00 ( 10.452eV) + 0.3589357E+00 ( 9.767eV) + 0.3569062E+00 ( 9.712eV) + 0.3375477E+00 ( 9.185eV) + 0.3278451E+00 ( 8.921eV) + 0.3162603E+00 ( 8.606eV) + 0.2974645E+00 ( 8.094eV) + 0.2974309E+00 ( 8.094eV) + 0.2831957E+00 ( 7.706eV) + 0.2783887E+00 ( 7.575eV) + 0.2528717E+00 ( 6.881eV) + 0.2270866E+00 ( 6.179eV) + 0.2057042E+00 ( 5.598eV) + 0.2019887E+00 ( 5.496eV) + 0.1883704E+00 ( 5.126eV) + 0.1727435E+00 ( 4.701eV) + 0.1586886E+00 ( 4.318eV) + 0.1358515E+00 ( 3.697eV) + -0.7307003E-01 ( -1.988eV) + -0.7749613E-01 ( -2.109eV) + -0.1293291E+00 ( -3.519eV) + -0.1512384E+00 ( -4.115eV) + -0.1520390E+00 ( -4.137eV) + -0.1760619E+00 ( -4.791eV) + -0.1819103E+00 ( -4.950eV) + -0.2467684E+00 ( -6.715eV) + -0.2515842E+00 ( -6.846eV) + -0.2812821E+00 ( -7.654eV) + -0.3034591E+00 ( -8.258eV) + -0.4065527E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067405E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304637E+01 + main loop : 0.918806E+01 + epilogue : 0.378568E-01 + total : 0.122723E+02 + cputime/step: 0.153134E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.735724E-01 0.122621E-02 + dot products : 0.181108E+01 0.301847E-01 + geodesic : 0.166593E+01 0.277655E-01 + ffm_dgemm : 0.312606E+00 0.521010E-02 + fmf_dgemm : 0.126209E+01 0.210349E-01 + m_diagonalize : 0.304298E-01 0.507164E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211786E+00 0.352976E-02 + local pseudopotentials : 0.607967E-03 0.101328E-04 + non-local pseudopotentials : 0.231156E+01 0.385260E-01 + hartree potentials : 0.904751E-02 0.150792E-03 + ion-ion interaction : 0.885320E+00 0.147553E-01 + structure factors : 0.731535E-01 0.121922E-02 + phase factors : 0.751019E-04 0.125170E-05 + masking and packing : 0.276739E+00 0.461232E-02 + queue fft : 0.270221E+01 0.450369E-01 + queue fft (serial) : 0.148472E+01 0.247453E-01 + queue fft (message passing): 0.994050E+00 0.165675E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904815132 47.99999999999999 4.0951848681913816E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.266 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.956 c= 10.043 + alpha= 89.707 beta= 90.118 gamma= 92.702 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492203 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003669E+03 -0.33366E-06 0.23970E-04 + 20 -0.2089003675E+03 -0.47654E-08 0.24336E-07 + 30 -0.2089003675E+03 -0.89111E-09 0.14919E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003675E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258882689E+02 ( 0.47060E+00/electron) + hartree energy : 0.4595193787E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5260356362E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009608305E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483756965E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454535976E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4210010152E+01 ( -0.87709E-01/electron) + V_Coul (planewave) : 0.9190387575E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802713759E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477592529E+00 + + orbital energies: + 0.6143232E+00 ( 16.717eV) + 0.5946204E+00 ( 16.181eV) + 0.5786498E+00 ( 15.746eV) + 0.5675124E+00 ( 15.443eV) + 0.5561918E+00 ( 15.135eV) + 0.5354471E+00 ( 14.570eV) + 0.5245090E+00 ( 14.273eV) + 0.5205730E+00 ( 14.166eV) + 0.4952219E+00 ( 13.476eV) + 0.4876768E+00 ( 13.270eV) + 0.4717934E+00 ( 12.838eV) + 0.4568392E+00 ( 12.431eV) + 0.4538129E+00 ( 12.349eV) + 0.4338318E+00 ( 11.805eV) + 0.4293162E+00 ( 11.682eV) + 0.4154553E+00 ( 11.305eV) + 0.4108173E+00 ( 11.179eV) + 0.3994198E+00 ( 10.869eV) + 0.3839893E+00 ( 10.449eV) + 0.3588619E+00 ( 9.765eV) + 0.3567155E+00 ( 9.707eV) + 0.3375578E+00 ( 9.185eV) + 0.3278065E+00 ( 8.920eV) + 0.3161045E+00 ( 8.602eV) + 0.2974549E+00 ( 8.094eV) + 0.2974285E+00 ( 8.094eV) + 0.2831198E+00 ( 7.704eV) + 0.2784267E+00 ( 7.576eV) + 0.2528867E+00 ( 6.881eV) + 0.2272044E+00 ( 6.183eV) + 0.2057021E+00 ( 5.597eV) + 0.2019519E+00 ( 5.495eV) + 0.1883019E+00 ( 5.124eV) + 0.1726574E+00 ( 4.698eV) + 0.1585190E+00 ( 4.314eV) + 0.1357574E+00 ( 3.694eV) + -0.7317981E-01 ( -1.991eV) + -0.7760773E-01 ( -2.112eV) + -0.1295098E+00 ( -3.524eV) + -0.1513271E+00 ( -4.118eV) + -0.1521900E+00 ( -4.141eV) + -0.1761369E+00 ( -4.793eV) + -0.1820602E+00 ( -4.954eV) + -0.2468561E+00 ( -6.717eV) + -0.2516305E+00 ( -6.847eV) + -0.2813913E+00 ( -7.657eV) + -0.3035325E+00 ( -8.260eV) + -0.4066219E+00 ( -11.065eV) + + Total PSPW energy : -0.2089003675E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306097E+01 + main loop : 0.958620E+01 + epilogue : 0.373709E-01 + total : 0.126845E+02 + cputime/step: 0.174295E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.707285E-01 0.128597E-02 + dot products : 0.215116E+01 0.391120E-01 + geodesic : 0.155146E+01 0.282084E-01 + ffm_dgemm : 0.313426E+00 0.569865E-02 + fmf_dgemm : 0.127046E+01 0.230993E-01 + m_diagonalize : 0.294669E-01 0.535761E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194000E+00 0.352727E-02 + local pseudopotentials : 0.586033E-03 0.106551E-04 + non-local pseudopotentials : 0.280932E+01 0.510786E-01 + hartree potentials : 0.946999E-02 0.172182E-03 + ion-ion interaction : 0.884702E+00 0.160855E-01 + structure factors : 0.787227E-01 0.143132E-02 + phase factors : 0.669956E-04 0.121810E-05 + masking and packing : 0.265888E+00 0.483433E-02 + queue fft : 0.264576E+01 0.481048E-01 + queue fft (serial) : 0.137234E+01 0.249517E-01 + queue fft (message passing): 0.104135E+01 0.189337E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:07 2011 <<< +warning: line search wanted E= -208.899892 found E= -208.895483 Flipped sign to alpha=-0.03 + + -------- + Step 133 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06211047 5.24443558 3.33556590 + 2 Si 14.0000 4.11536143 5.44410004 7.50735208 + 3 Si 14.0000 1.09440143 9.73322317 4.38018799 + 4 Si 14.0000 4.08307047 0.95531244 6.46272999 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885752 7.61578472 8.96622161 + 7 Mg 12.0000 4.37861438 3.07275089 1.87669637 + 8 O 8.0000 1.00182255 8.18885786 1.87105172 + 9 O 8.0000 4.17564935 2.49967775 8.97186626 + 10 O 8.0000 3.57152868 6.66472287 4.34350582 + 11 O 8.0000 1.60594322 4.02381275 6.49941215 + 12 O 8.0000 1.60368967 4.40235379 0.47363023 + 13 O 8.0000 3.57378223 6.28618182 10.36928775 + 14 O 8.0000 1.71972109 1.35622439 2.72364227 + 15 O 8.0000 3.45775081 9.33231122 8.11927570 + 16 O 8.0000 4.50974494 10.30503522 3.95774519 + 17 O 8.0000 0.66772696 0.38350040 6.88517279 + 18 O 8.0000 -0.01933214 7.30365320 5.85530162 + 19 O 8.0000 5.19680404 3.38488241 4.98761636 + 20 H 1.0000 4.44228432 7.11961308 2.64147682 + 21 H 1.0000 0.73518758 3.56892253 8.20144116 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.749 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.749 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493348 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067398E+03 -0.39796E-06 0.24643E-04 + 20 -0.2089067405E+03 -0.51799E-08 0.28989E-07 + 30 -0.2089067405E+03 -0.97087E-09 0.16293E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067405E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259454128E+02 ( 0.47072E+00/electron) + hartree energy : 0.4596353238E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260689851E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009624249E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484010655E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454818811E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220133894E+01 ( -0.87919E-01/electron) + V_Coul (planewave) : 0.9192706476E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803157400E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477467718E+00 + + orbital energies: + 0.6142850E+00 ( 16.716eV) + 0.5948390E+00 ( 16.187eV) + 0.5785055E+00 ( 15.742eV) + 0.5674429E+00 ( 15.441eV) + 0.5562375E+00 ( 15.136eV) + 0.5354729E+00 ( 14.571eV) + 0.5245066E+00 ( 14.273eV) + 0.5206839E+00 ( 14.169eV) + 0.4951879E+00 ( 13.475eV) + 0.4877480E+00 ( 13.272eV) + 0.4718956E+00 ( 12.841eV) + 0.4569910E+00 ( 12.435eV) + 0.4537455E+00 ( 12.347eV) + 0.4339099E+00 ( 11.807eV) + 0.4292419E+00 ( 11.680eV) + 0.4156293E+00 ( 11.310eV) + 0.4108574E+00 ( 11.180eV) + 0.3995023E+00 ( 10.871eV) + 0.3840996E+00 ( 10.452eV) + 0.3589360E+00 ( 9.767eV) + 0.3569060E+00 ( 9.712eV) + 0.3375477E+00 ( 9.185eV) + 0.3278452E+00 ( 8.921eV) + 0.3162599E+00 ( 8.606eV) + 0.2974643E+00 ( 8.094eV) + 0.2974309E+00 ( 8.094eV) + 0.2831959E+00 ( 7.706eV) + 0.2783886E+00 ( 7.575eV) + 0.2528716E+00 ( 6.881eV) + 0.2270866E+00 ( 6.179eV) + 0.2057042E+00 ( 5.598eV) + 0.2019887E+00 ( 5.496eV) + 0.1883705E+00 ( 5.126eV) + 0.1727440E+00 ( 4.701eV) + 0.1586888E+00 ( 4.318eV) + 0.1358517E+00 ( 3.697eV) + -0.7307021E-01 ( -1.988eV) + -0.7749625E-01 ( -2.109eV) + -0.1293293E+00 ( -3.519eV) + -0.1512386E+00 ( -4.115eV) + -0.1520392E+00 ( -4.137eV) + -0.1760617E+00 ( -4.791eV) + -0.1819101E+00 ( -4.950eV) + -0.2467687E+00 ( -6.715eV) + -0.2515841E+00 ( -6.846eV) + -0.2812821E+00 ( -7.654eV) + -0.3034590E+00 ( -8.258eV) + -0.4065524E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067405E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00061 -0.00515 0.00990 ) + 2 Si ( -0.00061 0.00515 -0.00990 ) + 3 Si ( 0.00236 0.00558 -0.00574 ) + 4 Si ( -0.00236 -0.00558 0.00574 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01094 0.00275 -0.00076 ) + 7 Mg ( 0.01094 -0.00275 0.00076 ) + 8 O ( 0.01619 0.00205 0.00611 ) + 9 O ( -0.01619 -0.00205 -0.00611 ) + 10 O ( 0.00808 -0.00083 0.00165 ) + 11 O ( -0.00808 0.00083 -0.00165 ) + 12 O ( 0.00235 -0.02041 -0.00779 ) + 13 O ( -0.00235 0.02041 0.00779 ) + 14 O ( 0.00322 -0.00276 0.02103 ) + 15 O ( -0.00322 0.00276 -0.02103 ) + 16 O ( -0.04073 -0.01998 0.02464 ) + 17 O ( 0.04073 0.01998 -0.02464 ) + 18 O ( 0.00827 0.00371 -0.01654 ) + 19 O ( -0.00827 -0.00371 0.01654 ) + 20 H ( 0.00351 0.01078 -0.00515 ) + 21 H ( -0.00351 -0.01078 0.00515 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981269E-01 + |F|/nion = 0.467271E-02 + max|Fatom|= 0.516313E-01 ( 2.655eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04672 0.03280 -0.03105 ) + ( 0.04818 0.02078 -0.02482 ) + ( -0.02582 -0.01946 0.07773 ) + =================================================== + |S| = 0.12115E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04103 + dE/db = 0.02047 + dE/dc = 0.08107 + dE/dalpha = 0.25837 + dE/dbeta = 0.21038 + dE/dgamma = -0.33030 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304450E+01 + main loop : 0.139977E+02 + epilogue : 0.384219E-01 + total : 0.170806E+02 + cputime/step: 0.259217E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.945706E-01 0.175131E-02 + dot products : 0.237738E+01 0.440256E-01 + geodesic : 0.164106E+01 0.303900E-01 + ffm_dgemm : 0.302410E+00 0.560018E-02 + fmf_dgemm : 0.120670E+01 0.223463E-01 + m_diagonalize : 0.294397E-01 0.545179E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190427E+00 0.352643E-02 + local pseudopotentials : 0.437379E-02 0.809961E-04 + non-local pseudopotentials : 0.299599E+01 0.554814E-01 + hartree potentials : 0.873828E-02 0.161820E-03 + ion-ion interaction : 0.182930E+01 0.338760E-01 + structure factors : 0.929303E-01 0.172093E-02 + phase factors : 0.641346E-04 0.118768E-05 + masking and packing : 0.275757E+00 0.510661E-02 + queue fft : 0.256278E+01 0.474590E-01 + queue fft (serial) : 0.134822E+01 0.249670E-01 + queue fft (message passing): 0.987879E+00 0.182941E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 133 -208.90674054 -7.4D-03 0.29814 0.10500 0.00036 0.00268 10809.2 + ok + + Forcing step in negative mode 1 eval=-2.1D+03 grad= 9.1D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.46 + Restricting overall step due to uphill motion. alpha= 0.41 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966553962134 47.99999999999999 3.3446037866013967E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.343 0.864 > + a2=< -0.084 10.949 0.043 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.614 b= 10.950 c= 10.042 + alpha= 89.664 beta= 89.870 gamma= 93.377 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62528757 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088942655E+03 -0.44564E-04 0.50249E-02 + 20 -0.2088943491E+03 -0.62968E-06 0.34469E-05 + 30 -0.2088943504E+03 -0.13686E-07 0.48500E-07 + 40 -0.2088943504E+03 -0.76884E-09 0.40102E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943504E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263482153E+02 ( 0.47156E+00/electron) + hartree energy : 0.4605905007E+02 ( 0.95956E+00/electron) + exc-corr energy : -0.5262493415E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009007784E+03 ( -0.95667E+01/ion) + + kinetic (planewave) : 0.1484577284E+03 ( 0.30929E+01/electron) + V_local (planewave) : -0.1456759259E+03 ( -0.30349E+01/electron) + V_nl (planewave) : -0.4209490508E+01 ( -0.87698E-01/electron) + V_Coul (planewave) : 0.9211810014E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6805559064E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8475335587E+00 + + orbital energies: + 0.6146488E+00 ( 16.726eV) + 0.5975760E+00 ( 16.261eV) + 0.5770793E+00 ( 15.703eV) + 0.5680890E+00 ( 15.459eV) + 0.5574604E+00 ( 15.169eV) + 0.5353605E+00 ( 14.568eV) + 0.5250537E+00 ( 14.288eV) + 0.5215673E+00 ( 14.193eV) + 0.4965092E+00 ( 13.511eV) + 0.4891063E+00 ( 13.309eV) + 0.4735510E+00 ( 12.886eV) + 0.4591828E+00 ( 12.495eV) + 0.4534273E+00 ( 12.338eV) + 0.4348039E+00 ( 11.832eV) + 0.4276973E+00 ( 11.638eV) + 0.4175326E+00 ( 11.362eV) + 0.4106567E+00 ( 11.175eV) + 0.4003338E+00 ( 10.894eV) + 0.3847154E+00 ( 10.469eV) + 0.3596705E+00 ( 9.787eV) + 0.3590316E+00 ( 9.770eV) + 0.3373554E+00 ( 9.180eV) + 0.3288149E+00 ( 8.948eV) + 0.3168527E+00 ( 8.622eV) + 0.2976639E+00 ( 8.100eV) + 0.2973756E+00 ( 8.092eV) + 0.2835890E+00 ( 7.717eV) + 0.2771460E+00 ( 7.542eV) + 0.2521494E+00 ( 6.861eV) + 0.2273942E+00 ( 6.188eV) + 0.2054901E+00 ( 5.592eV) + 0.2022798E+00 ( 5.504eV) + 0.1885414E+00 ( 5.131eV) + 0.1729823E+00 ( 4.707eV) + 0.1600016E+00 ( 4.354eV) + 0.1360599E+00 ( 3.702eV) + -0.7319217E-01 ( -1.992eV) + -0.7781263E-01 ( -2.117eV) + -0.1273273E+00 ( -3.465eV) + -0.1516114E+00 ( -4.126eV) + -0.1518886E+00 ( -4.133eV) + -0.1759021E+00 ( -4.787eV) + -0.1811153E+00 ( -4.928eV) + -0.2471772E+00 ( -6.726eV) + -0.2520431E+00 ( -6.858eV) + -0.2807230E+00 ( -7.639eV) + -0.3041576E+00 ( -8.277eV) + -0.4063885E+00 ( -11.058eV) + + Total PSPW energy : -0.2088943504E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306339E+01 + main loop : 0.144792E+02 + epilogue : 0.306861E-01 + total : 0.175733E+02 + cputime/step: 0.168363E+00 ( 86 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.107666E+00 0.125193E-02 + dot products : 0.312184E+01 0.363004E-01 + geodesic : 0.256323E+01 0.298050E-01 + ffm_dgemm : 0.466148E+00 0.542032E-02 + fmf_dgemm : 0.203423E+01 0.236539E-01 + m_diagonalize : 0.443082E-01 0.515211E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.302766E+00 0.352054E-02 + local pseudopotentials : 0.566006E-03 0.658146E-05 + non-local pseudopotentials : 0.411430E+01 0.478407E-01 + hartree potentials : 0.141275E-01 0.164273E-03 + ion-ion interaction : 0.117983E+01 0.137189E-01 + structure factors : 0.110472E+00 0.128456E-02 + phase factors : 0.669956E-04 0.779019E-06 + masking and packing : 0.411204E+00 0.478144E-02 + queue fft : 0.411936E+01 0.478995E-01 + queue fft (serial) : 0.214936E+01 0.249926E-01 + queue fft (message passing): 0.160621E+01 0.186768E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:42 2011 <<< + Line search: + step= 0.41 grad=-1.4D-02 hess= 1.1D-01 energy= -208.894350 mode=bracket + new step= 0.07 predicted energy= -208.907203 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995537101026 48.00000000000001 4.4628989741113401E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.283 0.847 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.057 gamma= 92.849 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498142 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088950232E+03 -0.30613E-04 0.35852E-02 + 20 -0.2088950812E+03 -0.44621E-06 0.23502E-05 + 30 -0.2088950821E+03 -0.98131E-08 0.34246E-07 + 40 -0.2088950821E+03 -0.84137E-09 0.26427E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088950821E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260295585E+02 ( 0.47089E+00/electron) + hartree energy : 0.4596990210E+02 ( 0.95771E+00/electron) + exc-corr energy : -0.5260786333E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009531368E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483867714E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454847154E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4206040094E+01 ( -0.87626E-01/electron) + V_Coul (planewave) : 0.9193980419E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803286428E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476753983E+00 + + orbital energies: + 0.6143067E+00 ( 16.716eV) + 0.5953180E+00 ( 16.200eV) + 0.5781494E+00 ( 15.732eV) + 0.5674798E+00 ( 15.442eV) + 0.5564844E+00 ( 15.143eV) + 0.5359950E+00 ( 14.585eV) + 0.5248150E+00 ( 14.281eV) + 0.5209502E+00 ( 14.176eV) + 0.4953939E+00 ( 13.480eV) + 0.4878270E+00 ( 13.275eV) + 0.4722454E+00 ( 12.851eV) + 0.4574358E+00 ( 12.448eV) + 0.4537350E+00 ( 12.347eV) + 0.4341232E+00 ( 11.813eV) + 0.4289432E+00 ( 11.672eV) + 0.4159803E+00 ( 11.319eV) + 0.4108919E+00 ( 11.181eV) + 0.3996953E+00 ( 10.876eV) + 0.3841740E+00 ( 10.454eV) + 0.3591087E+00 ( 9.772eV) + 0.3572904E+00 ( 9.722eV) + 0.3376962E+00 ( 9.189eV) + 0.3280324E+00 ( 8.926eV) + 0.3164546E+00 ( 8.611eV) + 0.2976435E+00 ( 8.099eV) + 0.2974517E+00 ( 8.094eV) + 0.2833057E+00 ( 7.709eV) + 0.2780834E+00 ( 7.567eV) + 0.2526504E+00 ( 6.875eV) + 0.2271630E+00 ( 6.181eV) + 0.2055802E+00 ( 5.594eV) + 0.2021222E+00 ( 5.500eV) + 0.1884663E+00 ( 5.128eV) + 0.1728868E+00 ( 4.705eV) + 0.1589670E+00 ( 4.326eV) + 0.1359496E+00 ( 3.699eV) + -0.7317731E-01 ( -1.991eV) + -0.7766875E-01 ( -2.113eV) + -0.1290642E+00 ( -3.512eV) + -0.1513820E+00 ( -4.119eV) + -0.1521119E+00 ( -4.139eV) + -0.1760636E+00 ( -4.791eV) + -0.1818325E+00 ( -4.948eV) + -0.2468752E+00 ( -6.718eV) + -0.2517254E+00 ( -6.850eV) + -0.2812692E+00 ( -7.654eV) + -0.3036008E+00 ( -8.261eV) + -0.4065470E+00 ( -11.063eV) + + Total PSPW energy : -0.2088950821E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305852E+01 + main loop : 0.141295E+02 + epilogue : 0.375092E-01 + total : 0.172255E+02 + cputime/step: 0.168208E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103470E+00 0.123179E-02 + dot products : 0.303167E+01 0.360913E-01 + geodesic : 0.249016E+01 0.296448E-01 + ffm_dgemm : 0.456293E+00 0.543206E-02 + fmf_dgemm : 0.199781E+01 0.237834E-01 + m_diagonalize : 0.428562E-01 0.510193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.295969E+00 0.352344E-02 + local pseudopotentials : 0.612974E-03 0.729731E-05 + non-local pseudopotentials : 0.396114E+01 0.471565E-01 + hartree potentials : 0.136068E-01 0.161986E-03 + ion-ion interaction : 0.118018E+01 0.140498E-01 + structure factors : 0.107950E+00 0.128512E-02 + phase factors : 0.751019E-04 0.894070E-06 + masking and packing : 0.405248E+00 0.482439E-02 + queue fft : 0.401483E+01 0.477956E-01 + queue fft (serial) : 0.209591E+01 0.249513E-01 + queue fft (message passing): 0.157224E+01 0.187172E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995852628356 48.00000000000000 4.1473716443363173E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.083 gamma= 92.774 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993017E+03 -0.98250E-06 0.76073E-04 + 20 -0.2088993035E+03 -0.13559E-07 0.77396E-07 + 30 -0.2088993036E+03 -0.86287E-09 0.86756E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993036E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259771900E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596136638E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260626467E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009601222E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483870209E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454700329E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211271064E+01 ( -0.87735E-01/electron) + V_Coul (planewave) : 0.9192273276E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803073070E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477109463E+00 + + orbital energies: + 0.6143295E+00 ( 16.717eV) + 0.5949974E+00 ( 16.191eV) + 0.5783725E+00 ( 15.738eV) + 0.5674877E+00 ( 15.442eV) + 0.5564116E+00 ( 15.141eV) + 0.5359217E+00 ( 14.583eV) + 0.5246634E+00 ( 14.277eV) + 0.5207810E+00 ( 14.171eV) + 0.4952663E+00 ( 13.477eV) + 0.4876750E+00 ( 13.270eV) + 0.4718558E+00 ( 12.840eV) + 0.4570676E+00 ( 12.438eV) + 0.4537670E+00 ( 12.348eV) + 0.4339921E+00 ( 11.810eV) + 0.4290815E+00 ( 11.676eV) + 0.4157787E+00 ( 11.314eV) + 0.4109266E+00 ( 11.182eV) + 0.3995078E+00 ( 10.871eV) + 0.3841165E+00 ( 10.452eV) + 0.3590019E+00 ( 9.769eV) + 0.3570057E+00 ( 9.715eV) + 0.3376216E+00 ( 9.187eV) + 0.3278484E+00 ( 8.921eV) + 0.3163726E+00 ( 8.609eV) + 0.2976630E+00 ( 8.100eV) + 0.2974642E+00 ( 8.094eV) + 0.2832947E+00 ( 7.709eV) + 0.2782705E+00 ( 7.572eV) + 0.2527769E+00 ( 6.878eV) + 0.2271039E+00 ( 6.180eV) + 0.2056869E+00 ( 5.597eV) + 0.2020763E+00 ( 5.499eV) + 0.1884461E+00 ( 5.128eV) + 0.1727619E+00 ( 4.701eV) + 0.1588217E+00 ( 4.322eV) + 0.1359200E+00 ( 3.699eV) + -0.7313264E-01 ( -1.990eV) + -0.7757798E-01 ( -2.111eV) + -0.1293014E+00 ( -3.518eV) + -0.1513142E+00 ( -4.118eV) + -0.1520962E+00 ( -4.139eV) + -0.1760769E+00 ( -4.791eV) + -0.1819090E+00 ( -4.950eV) + -0.2468347E+00 ( -6.717eV) + -0.2516634E+00 ( -6.848eV) + -0.2813029E+00 ( -7.655eV) + -0.3035058E+00 ( -8.259eV) + -0.4065616E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993036E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306211E+01 + main loop : 0.969113E+01 + epilogue : 0.404370E-01 + total : 0.127937E+02 + cputime/step: 0.151424E+00 ( 64 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.803847E-01 0.125601E-02 + dot products : 0.187899E+01 0.293593E-01 + geodesic : 0.168912E+01 0.263925E-01 + ffm_dgemm : 0.331749E+00 0.518358E-02 + fmf_dgemm : 0.136883E+01 0.213880E-01 + m_diagonalize : 0.323253E-01 0.505082E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.226110E+00 0.353297E-02 + local pseudopotentials : 0.597000E-03 0.932813E-05 + non-local pseudopotentials : 0.247917E+01 0.387371E-01 + hartree potentials : 0.940156E-02 0.146899E-03 + ion-ion interaction : 0.885837E+00 0.138412E-01 + structure factors : 0.758345E-01 0.118491E-02 + phase factors : 0.650883E-04 0.101700E-05 + masking and packing : 0.307502E+00 0.480471E-02 + queue fft : 0.293063E+01 0.457912E-01 + queue fft (serial) : 0.158700E+01 0.247969E-01 + queue fft (message passing): 0.110479E+01 0.172624E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995895556976 48.00000000000001 4.1044430240333440E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.101 gamma= 92.724 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492200 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006713E+03 -0.68533E-06 0.51937E-04 + 20 -0.2089006726E+03 -0.81159E-08 0.41616E-07 + 30 -0.2089006726E+03 -0.75472E-09 0.43288E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006726E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259324662E+02 ( 0.47069E+00/electron) + hartree energy : 0.4595318511E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260487355E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009647148E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483822108E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454554153E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211064872E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9190637022E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802885422E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477361504E+00 + + orbital energies: + 0.6143730E+00 ( 16.718eV) + 0.5946961E+00 ( 16.183eV) + 0.5786975E+00 ( 15.747eV) + 0.5675721E+00 ( 15.445eV) + 0.5562208E+00 ( 15.136eV) + 0.5354411E+00 ( 14.570eV) + 0.5245576E+00 ( 14.274eV) + 0.5206381E+00 ( 14.167eV) + 0.4952953E+00 ( 13.478eV) + 0.4877540E+00 ( 13.273eV) + 0.4718879E+00 ( 12.841eV) + 0.4569171E+00 ( 12.433eV) + 0.4538494E+00 ( 12.350eV) + 0.4339414E+00 ( 11.808eV) + 0.4293015E+00 ( 11.682eV) + 0.4155311E+00 ( 11.307eV) + 0.4108282E+00 ( 11.179eV) + 0.3995057E+00 ( 10.871eV) + 0.3840549E+00 ( 10.451eV) + 0.3589205E+00 ( 9.767eV) + 0.3568019E+00 ( 9.709eV) + 0.3375772E+00 ( 9.186eV) + 0.3278305E+00 ( 8.921eV) + 0.3161992E+00 ( 8.604eV) + 0.2974804E+00 ( 8.095eV) + 0.2974433E+00 ( 8.094eV) + 0.2831538E+00 ( 7.705eV) + 0.2784442E+00 ( 7.577eV) + 0.2528878E+00 ( 6.881eV) + 0.2272404E+00 ( 6.184eV) + 0.2057479E+00 ( 5.599eV) + 0.2019745E+00 ( 5.496eV) + 0.1883392E+00 ( 5.125eV) + 0.1726971E+00 ( 4.699eV) + 0.1585697E+00 ( 4.315eV) + 0.1358091E+00 ( 3.696eV) + -0.7313673E-01 ( -1.990eV) + -0.7754034E-01 ( -2.110eV) + -0.1294559E+00 ( -3.523eV) + -0.1512927E+00 ( -4.117eV) + -0.1521149E+00 ( -4.139eV) + -0.1761190E+00 ( -4.792eV) + -0.1819867E+00 ( -4.952eV) + -0.2468296E+00 ( -6.717eV) + -0.2516373E+00 ( -6.847eV) + -0.2813540E+00 ( -7.656eV) + -0.3034763E+00 ( -8.258eV) + -0.4066127E+00 ( -11.065eV) + + Total PSPW energy : -0.2089006726E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308052E+01 + main loop : 0.986746E+01 + epilogue : 0.413401E-01 + total : 0.129893E+02 + cputime/step: 0.167245E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.740259E-01 0.125468E-02 + dot products : 0.210289E+01 0.356422E-01 + geodesic : 0.169732E+01 0.287681E-01 + ffm_dgemm : 0.325819E+00 0.552235E-02 + fmf_dgemm : 0.135863E+01 0.230276E-01 + m_diagonalize : 0.309877E-01 0.525216E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207978E+00 0.352504E-02 + local pseudopotentials : 0.584126E-03 0.990043E-05 + non-local pseudopotentials : 0.272342E+01 0.461597E-01 + hartree potentials : 0.940990E-02 0.159490E-03 + ion-ion interaction : 0.884884E+00 0.149980E-01 + structure factors : 0.785904E-01 0.133204E-02 + phase factors : 0.710487E-04 0.120422E-05 + masking and packing : 0.286010E+00 0.484762E-02 + queue fft : 0.280738E+01 0.475828E-01 + queue fft (serial) : 0.146768E+01 0.248759E-01 + queue fft (message passing): 0.109365E+01 0.185364E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995442135427 48.00000000000000 4.5578645732291534E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.083 gamma= 92.774 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993087E+03 -0.66347E-06 0.47083E-04 + 20 -0.2088993099E+03 -0.74843E-08 0.39349E-07 + 30 -0.2088993099E+03 -0.98761E-09 0.31546E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993099E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259776012E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596058485E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260621226E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009609335E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483868136E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454683964E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211166303E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9192116969E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803066052E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477104565E+00 + + orbital energies: + 0.6143337E+00 ( 16.717eV) + 0.5949817E+00 ( 16.190eV) + 0.5783783E+00 ( 15.739eV) + 0.5674785E+00 ( 15.442eV) + 0.5564016E+00 ( 15.141eV) + 0.5359221E+00 ( 14.583eV) + 0.5246663E+00 ( 14.277eV) + 0.5207916E+00 ( 14.172eV) + 0.4952630E+00 ( 13.477eV) + 0.4876708E+00 ( 13.270eV) + 0.4718655E+00 ( 12.840eV) + 0.4570517E+00 ( 12.437eV) + 0.4537643E+00 ( 12.348eV) + 0.4340004E+00 ( 11.810eV) + 0.4290844E+00 ( 11.676eV) + 0.4157706E+00 ( 11.314eV) + 0.4109271E+00 ( 11.182eV) + 0.3995119E+00 ( 10.871eV) + 0.3841151E+00 ( 10.452eV) + 0.3590067E+00 ( 9.769eV) + 0.3569962E+00 ( 9.714eV) + 0.3376290E+00 ( 9.187eV) + 0.3278421E+00 ( 8.921eV) + 0.3163729E+00 ( 8.609eV) + 0.2976651E+00 ( 8.100eV) + 0.2974650E+00 ( 8.094eV) + 0.2833010E+00 ( 7.709eV) + 0.2782840E+00 ( 7.573eV) + 0.2527806E+00 ( 6.879eV) + 0.2271056E+00 ( 6.180eV) + 0.2056904E+00 ( 5.597eV) + 0.2020762E+00 ( 5.499eV) + 0.1884545E+00 ( 5.128eV) + 0.1727691E+00 ( 4.701eV) + 0.1588003E+00 ( 4.321eV) + 0.1359260E+00 ( 3.699eV) + -0.7313196E-01 ( -1.990eV) + -0.7757267E-01 ( -2.111eV) + -0.1293168E+00 ( -3.519eV) + -0.1513226E+00 ( -4.118eV) + -0.1520938E+00 ( -4.139eV) + -0.1760723E+00 ( -4.791eV) + -0.1819019E+00 ( -4.950eV) + -0.2468311E+00 ( -6.717eV) + -0.2516607E+00 ( -6.848eV) + -0.2813062E+00 ( -7.655eV) + -0.3034907E+00 ( -8.258eV) + -0.4065625E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993099E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306165E+01 + main loop : 0.961116E+01 + epilogue : 0.374961E-01 + total : 0.127103E+02 + cputime/step: 0.165710E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.726924E-01 0.125332E-02 + dot products : 0.204208E+01 0.352082E-01 + geodesic : 0.158611E+01 0.273467E-01 + ffm_dgemm : 0.315883E+00 0.544626E-02 + fmf_dgemm : 0.130481E+01 0.224967E-01 + m_diagonalize : 0.300426E-01 0.517977E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204427E+00 0.352460E-02 + local pseudopotentials : 0.606775E-03 0.104616E-04 + non-local pseudopotentials : 0.269339E+01 0.464378E-01 + hartree potentials : 0.906062E-02 0.156218E-03 + ion-ion interaction : 0.884531E+00 0.152505E-01 + structure factors : 0.778470E-01 0.134219E-02 + phase factors : 0.779629E-04 0.134419E-05 + masking and packing : 0.275355E+00 0.474750E-02 + queue fft : 0.274018E+01 0.472445E-01 + queue fft (serial) : 0.143905E+01 0.248111E-01 + queue fft (message passing): 0.106271E+01 0.183225E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:38 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.083 gamma= 92.774 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993221E+03 -0.10553E-07 0.27386E-05 + 20 -0.2088993221E+03 -0.81388E-09 0.43979E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993221E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259781789E+02 ( 0.47079E+00/electron) + hartree energy : 0.4595899809E+02 ( 0.95748E+00/electron) + exc-corr energy : -0.5260610055E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009625533E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483863753E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454650812E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4210960490E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9191799618E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803051189E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477096172E+00 + + orbital energies: + 0.6143419E+00 ( 16.717eV) + 0.5949492E+00 ( 16.190eV) + 0.5783897E+00 ( 15.739eV) + 0.5674588E+00 ( 15.441eV) + 0.5563811E+00 ( 15.140eV) + 0.5359225E+00 ( 14.583eV) + 0.5246718E+00 ( 14.277eV) + 0.5208128E+00 ( 14.172eV) + 0.4952563E+00 ( 13.477eV) + 0.4876624E+00 ( 13.270eV) + 0.4718844E+00 ( 12.841eV) + 0.4570192E+00 ( 12.436eV) + 0.4537590E+00 ( 12.348eV) + 0.4340165E+00 ( 11.810eV) + 0.4290898E+00 ( 11.676eV) + 0.4157544E+00 ( 11.313eV) + 0.4109282E+00 ( 11.182eV) + 0.3995203E+00 ( 10.872eV) + 0.3841122E+00 ( 10.452eV) + 0.3590158E+00 ( 9.769eV) + 0.3569770E+00 ( 9.714eV) + 0.3376436E+00 ( 9.188eV) + 0.3278289E+00 ( 8.921eV) + 0.3163737E+00 ( 8.609eV) + 0.2976693E+00 ( 8.100eV) + 0.2974659E+00 ( 8.095eV) + 0.2833130E+00 ( 7.709eV) + 0.2783111E+00 ( 7.573eV) + 0.2527878E+00 ( 6.879eV) + 0.2271090E+00 ( 6.180eV) + 0.2056977E+00 ( 5.597eV) + 0.2020762E+00 ( 5.499eV) + 0.1884709E+00 ( 5.129eV) + 0.1727826E+00 ( 4.702eV) + 0.1587570E+00 ( 4.320eV) + 0.1359377E+00 ( 3.699eV) + -0.7313110E-01 ( -1.990eV) + -0.7756180E-01 ( -2.111eV) + -0.1293479E+00 ( -3.520eV) + -0.1513394E+00 ( -4.118eV) + -0.1520892E+00 ( -4.139eV) + -0.1760636E+00 ( -4.791eV) + -0.1818879E+00 ( -4.949eV) + -0.2468244E+00 ( -6.716eV) + -0.2516554E+00 ( -6.848eV) + -0.2813129E+00 ( -7.655eV) + -0.3034607E+00 ( -8.258eV) + -0.4065646E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993221E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224708E+00 + main loop : 0.650619E+01 + epilogue : 0.379601E-01 + total : 0.676886E+01 + cputime/step: 0.175843E+00 ( 37 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.475042E-01 0.128390E-02 + dot products : 0.145601E+01 0.393515E-01 + geodesic : 0.113577E+01 0.306964E-01 + ffm_dgemm : 0.210885E+00 0.569960E-02 + fmf_dgemm : 0.850781E+00 0.229941E-01 + m_diagonalize : 0.191534E-01 0.517658E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130405E+00 0.352446E-02 + local pseudopotentials : 0.593901E-03 0.160514E-04 + non-local pseudopotentials : 0.182856E+01 0.494205E-01 + hartree potentials : 0.613785E-02 0.165888E-03 + ion-ion interaction : 0.593096E+00 0.160296E-01 + structure factors : 0.525167E-01 0.141937E-02 + phase factors : 0.677109E-04 0.183002E-05 + masking and packing : 0.185309E+00 0.500834E-02 + queue fft : 0.178287E+01 0.481857E-01 + queue fft (serial) : 0.923249E+00 0.249527E-01 + queue fft (message passing): 0.701823E+00 0.189682E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:45 2011 <<< +warning: line search wanted E= -208.907203 found E= -208.895082 Giving up search, set alpha= 0.01 + + -------- + Step 134 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06210665 5.24405630 3.33572507 + 2 Si 14.0000 4.11529568 5.44304760 7.50765381 + 3 Si 14.0000 1.09442563 9.73284177 4.38028676 + 4 Si 14.0000 4.08297670 0.95426213 6.46309213 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886875 7.61534733 8.96636744 + 7 Mg 12.0000 4.37853358 3.07175657 1.87701144 + 8 O 8.0000 1.00170867 8.18836716 1.87127750 + 9 O 8.0000 4.17569366 2.49873674 8.97210138 + 10 O 8.0000 3.57157244 6.66393565 4.34364011 + 11 O 8.0000 1.60582990 4.02316825 6.49973877 + 12 O 8.0000 1.60381462 4.40212590 0.47360713 + 13 O 8.0000 3.57358771 6.28497800 10.36977175 + 14 O 8.0000 1.71967494 1.35580455 2.72383520 + 15 O 8.0000 3.45772740 9.33129935 8.11954368 + 16 O 8.0000 4.50953515 10.30382069 3.95815322 + 17 O 8.0000 0.66786719 0.38328321 6.88522566 + 18 O 8.0000 -0.01922110 7.30355983 5.85526963 + 19 O 8.0000 5.19662343 3.38354407 4.98810925 + 20 H 1.0000 4.44208166 7.11851047 2.64166647 + 21 H 1.0000 0.73532067 3.56859343 8.20171242 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.088 gamma= 92.762 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.088 gamma= 92.762 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493930 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991739E+03 -0.25425E-07 0.42131E-05 + 20 -0.2088991740E+03 -0.33397E-09 0.15483E-08 + 30 -0.2088991740E+03 -0.21460E-09 0.11384E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991740E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259695989E+02 ( 0.47077E+00/electron) + hartree energy : 0.4595918244E+02 ( 0.95748E+00/electron) + exc-corr energy : -0.5260583498E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009612752E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483849210E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454653310E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4210836238E+01 ( -0.87726E-01/electron) + V_Coul (planewave) : 0.9191836488E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803015876E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477139069E+00 + + orbital energies: + 0.6143251E+00 ( 16.717eV) + 0.5949537E+00 ( 16.190eV) + 0.5783921E+00 ( 15.739eV) + 0.5674742E+00 ( 15.442eV) + 0.5563947E+00 ( 15.140eV) + 0.5359406E+00 ( 14.584eV) + 0.5246587E+00 ( 14.277eV) + 0.5207708E+00 ( 14.171eV) + 0.4952361E+00 ( 13.476eV) + 0.4876462E+00 ( 13.270eV) + 0.4718315E+00 ( 12.839eV) + 0.4570261E+00 ( 12.436eV) + 0.4537715E+00 ( 12.348eV) + 0.4339711E+00 ( 11.809eV) + 0.4291086E+00 ( 11.677eV) + 0.4157452E+00 ( 11.313eV) + 0.4109340E+00 ( 11.182eV) + 0.3994854E+00 ( 10.871eV) + 0.3841032E+00 ( 10.452eV) + 0.3589883E+00 ( 9.769eV) + 0.3569635E+00 ( 9.714eV) + 0.3376278E+00 ( 9.187eV) + 0.3278298E+00 ( 8.921eV) + 0.3163632E+00 ( 8.609eV) + 0.2976718E+00 ( 8.100eV) + 0.2974568E+00 ( 8.094eV) + 0.2832867E+00 ( 7.709eV) + 0.2782993E+00 ( 7.573eV) + 0.2527899E+00 ( 6.879eV) + 0.2270990E+00 ( 6.180eV) + 0.2056860E+00 ( 5.597eV) + 0.2020737E+00 ( 5.499eV) + 0.1884469E+00 ( 5.128eV) + 0.1727594E+00 ( 4.701eV) + 0.1587951E+00 ( 4.321eV) + 0.1359188E+00 ( 3.699eV) + -0.7313289E-01 ( -1.990eV) + -0.7757478E-01 ( -2.111eV) + -0.1293457E+00 ( -3.520eV) + -0.1513104E+00 ( -4.117eV) + -0.1521043E+00 ( -4.139eV) + -0.1760840E+00 ( -4.792eV) + -0.1819277E+00 ( -4.951eV) + -0.2468308E+00 ( -6.717eV) + -0.2516557E+00 ( -6.848eV) + -0.2813166E+00 ( -7.655eV) + -0.3034950E+00 ( -8.259eV) + -0.4065671E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991740E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00071 -0.00507 0.00979 ) + 2 Si ( -0.00071 0.00507 -0.00979 ) + 3 Si ( 0.00390 0.00644 -0.00640 ) + 4 Si ( -0.00390 -0.00644 0.00640 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00263 -0.00075 ) + 7 Mg ( 0.01103 -0.00263 0.00075 ) + 8 O ( 0.01068 -0.00101 0.00872 ) + 9 O ( -0.01068 0.00101 -0.00872 ) + 10 O ( 0.01473 0.00263 -0.00151 ) + 11 O ( -0.01473 -0.00263 0.00151 ) + 12 O ( 0.01059 -0.01580 -0.01172 ) + 13 O ( -0.01059 0.01580 0.01172 ) + 14 O ( 0.00267 -0.00328 0.02131 ) + 15 O ( -0.00267 0.00328 -0.02131 ) + 16 O ( -0.04224 -0.02063 0.02532 ) + 17 O ( 0.04224 0.02063 -0.02532 ) + 18 O ( 0.01145 0.00557 -0.01800 ) + 19 O ( -0.01145 -0.00557 0.01800 ) + 20 H ( 0.00323 0.01057 -0.00494 ) + 21 H ( -0.00323 -0.01057 0.00494 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102185E+00 + |F|/nion = 0.486595E-02 + max|Fatom|= 0.533929E-01 ( 2.746eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04769 0.03314 -0.03165 ) + ( 0.04862 0.02062 -0.02527 ) + ( -0.02668 -0.01986 0.07739 ) + =================================================== + |S| = 0.12205E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04185 + dE/db = 0.02029 + dE/dc = 0.08081 + dE/dalpha = 0.26318 + dE/dbeta = 0.21685 + dE/dgamma = -0.33349 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304338E+01 + main loop : 0.131496E+02 + epilogue : 0.383289E-01 + total : 0.162313E+02 + cputime/step: 0.262993E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.892458E-01 0.178492E-02 + dot products : 0.206772E+01 0.413544E-01 + geodesic : 0.133550E+01 0.267100E-01 + ffm_dgemm : 0.268045E+00 0.536090E-02 + fmf_dgemm : 0.110143E+01 0.220287E-01 + m_diagonalize : 0.255892E-01 0.511785E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176388E+00 0.352776E-02 + local pseudopotentials : 0.446653E-02 0.893307E-04 + non-local pseudopotentials : 0.280217E+01 0.560434E-01 + hartree potentials : 0.800705E-02 0.160141E-03 + ion-ion interaction : 0.182956E+01 0.365913E-01 + structure factors : 0.897989E-01 0.179598E-02 + phase factors : 0.669956E-04 0.133991E-05 + masking and packing : 0.252844E+00 0.505689E-02 + queue fft : 0.237056E+01 0.474111E-01 + queue fft (serial) : 0.124705E+01 0.249410E-01 + queue fft (message passing): 0.917570E+00 0.183514E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:01 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 134 -208.89917395 7.6D-03 0.30678 0.10839 0.00018 0.00142 10905.5 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+03 grad= 2.7D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.47 + Restricting overall step due to uphill motion. alpha= 0.23 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983508511286 47.99999999999999 1.6491488713654689E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.312 0.856 > + a2=< -0.083 10.952 0.042 > + a3=< -1.293 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.952 c= 10.043 + alpha= 89.681 beta= 89.958 gamma= 93.104 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512484 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088921028E+03 -0.13346E-04 0.15576E-02 + 20 -0.2088921276E+03 -0.18527E-06 0.10237E-05 + 30 -0.2088921280E+03 -0.41052E-08 0.13893E-07 + 40 -0.2088921280E+03 -0.90034E-09 0.88387E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088921280E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2261684890E+02 ( 0.47118E+00/electron) + hartree energy : 0.4601135608E+02 ( 0.95857E+00/electron) + exc-corr energy : -0.5261523535E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009250716E+03 ( -0.95679E+01/ion) + + kinetic (planewave) : 0.1484126636E+03 ( 0.30919E+01/electron) + V_local (planewave) : -0.1455710651E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4204775611E+01 ( -0.87599E-01/electron) + V_Coul (planewave) : 0.9202271215E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6804268616E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8476083620E+00 + + orbital energies: + 0.6144791E+00 ( 16.721eV) + 0.5964133E+00 ( 16.229eV) + 0.5776930E+00 ( 15.720eV) + 0.5677563E+00 ( 15.450eV) + 0.5569371E+00 ( 15.155eV) + 0.5356112E+00 ( 14.575eV) + 0.5248299E+00 ( 14.281eV) + 0.5212470E+00 ( 14.184eV) + 0.4959533E+00 ( 13.496eV) + 0.4884012E+00 ( 13.290eV) + 0.4728960E+00 ( 12.868eV) + 0.4583070E+00 ( 12.471eV) + 0.4535578E+00 ( 12.342eV) + 0.4344806E+00 ( 11.823eV) + 0.4283500E+00 ( 11.656eV) + 0.4167063E+00 ( 11.339eV) + 0.4107372E+00 ( 11.177eV) + 0.4000480E+00 ( 10.886eV) + 0.3844219E+00 ( 10.461eV) + 0.3593342E+00 ( 9.778eV) + 0.3581800E+00 ( 9.747eV) + 0.3375328E+00 ( 9.185eV) + 0.3284556E+00 ( 8.938eV) + 0.3166919E+00 ( 8.618eV) + 0.2976486E+00 ( 8.099eV) + 0.2974345E+00 ( 8.094eV) + 0.2834242E+00 ( 7.712eV) + 0.2774290E+00 ( 7.549eV) + 0.2523286E+00 ( 6.866eV) + 0.2272689E+00 ( 6.184eV) + 0.2056209E+00 ( 5.595eV) + 0.2021898E+00 ( 5.502eV) + 0.1884696E+00 ( 5.129eV) + 0.1729199E+00 ( 4.705eV) + 0.1594874E+00 ( 4.340eV) + 0.1359631E+00 ( 3.700eV) + -0.7326363E-01 ( -1.994eV) + -0.7784147E-01 ( -2.118eV) + -0.1282092E+00 ( -3.489eV) + -0.1515370E+00 ( -4.124eV) + -0.1520557E+00 ( -4.138eV) + -0.1759748E+00 ( -4.789eV) + -0.1815129E+00 ( -4.939eV) + -0.2470411E+00 ( -6.722eV) + -0.2519384E+00 ( -6.856eV) + -0.2810475E+00 ( -7.648eV) + -0.3038888E+00 ( -8.269eV) + -0.4064706E+00 ( -11.061eV) + + Total PSPW energy : -0.2088921280E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306263E+01 + main loop : 0.134806E+02 + epilogue : 0.368881E-01 + total : 0.165801E+02 + cputime/step: 0.170640E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.988216E-01 0.125091E-02 + dot products : 0.307337E+01 0.389034E-01 + geodesic : 0.224839E+01 0.284607E-01 + ffm_dgemm : 0.432506E+00 0.547476E-02 + fmf_dgemm : 0.174886E+01 0.221375E-01 + m_diagonalize : 0.409346E-01 0.518159E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278537E+00 0.352578E-02 + local pseudopotentials : 0.576019E-03 0.729138E-05 + non-local pseudopotentials : 0.390622E+01 0.494458E-01 + hartree potentials : 0.125430E-01 0.158772E-03 + ion-ion interaction : 0.117958E+01 0.149314E-01 + structure factors : 0.109172E+00 0.138192E-02 + phase factors : 0.820160E-04 0.103818E-05 + masking and packing : 0.380975E+00 0.482247E-02 + queue fft : 0.378514E+01 0.479132E-01 + queue fft (serial) : 0.196224E+01 0.248385E-01 + queue fft (message passing): 0.148213E+01 0.187611E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:17 2011 <<< + Line search: + step= 0.23 grad=-1.5D-02 hess= 1.9D-01 energy= -208.892128 mode=bracket + new step= 0.04 predicted energy= -208.899473 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.066 gamma= 92.819 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496777 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088964232E+03 -0.91303E-05 0.10970E-02 + 20 -0.2088964405E+03 -0.13282E-06 0.71051E-06 + 30 -0.2088964408E+03 -0.30486E-08 0.10326E-07 + 40 -0.2088964408E+03 -0.87222E-09 0.50339E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964408E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260075718E+02 ( 0.47085E+00/electron) + hartree energy : 0.4596659982E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260717924E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009553716E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483872192E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454786218E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4209087147E+01 ( -0.87689E-01/electron) + V_Coul (planewave) : 0.9193319965E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803195267E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476906751E+00 + + orbital energies: + 0.6142786E+00 ( 16.716eV) + 0.5951516E+00 ( 16.195eV) + 0.5782405E+00 ( 15.735eV) + 0.5673440E+00 ( 15.438eV) + 0.5564571E+00 ( 15.142eV) + 0.5360886E+00 ( 14.588eV) + 0.5248497E+00 ( 14.282eV) + 0.5208956E+00 ( 14.174eV) + 0.4953742E+00 ( 13.480eV) + 0.4877088E+00 ( 13.271eV) + 0.4720598E+00 ( 12.846eV) + 0.4572840E+00 ( 12.443eV) + 0.4537636E+00 ( 12.348eV) + 0.4340890E+00 ( 11.812eV) + 0.4290176E+00 ( 11.674eV) + 0.4159198E+00 ( 11.318eV) + 0.4109045E+00 ( 11.181eV) + 0.3996035E+00 ( 10.874eV) + 0.3841355E+00 ( 10.453eV) + 0.3591274E+00 ( 9.772eV) + 0.3571869E+00 ( 9.720eV) + 0.3377190E+00 ( 9.190eV) + 0.3278465E+00 ( 8.921eV) + 0.3164433E+00 ( 8.611eV) + 0.2976753E+00 ( 8.100eV) + 0.2974370E+00 ( 8.094eV) + 0.2833028E+00 ( 7.709eV) + 0.2781775E+00 ( 7.570eV) + 0.2526965E+00 ( 6.876eV) + 0.2271619E+00 ( 6.181eV) + 0.2055625E+00 ( 5.594eV) + 0.2021322E+00 ( 5.500eV) + 0.1884237E+00 ( 5.127eV) + 0.1728406E+00 ( 4.703eV) + 0.1588633E+00 ( 4.323eV) + 0.1359323E+00 ( 3.699eV) + -0.7313257E-01 ( -1.990eV) + -0.7761410E-01 ( -2.112eV) + -0.1291433E+00 ( -3.514eV) + -0.1513556E+00 ( -4.119eV) + -0.1521120E+00 ( -4.139eV) + -0.1760863E+00 ( -4.792eV) + -0.1818809E+00 ( -4.949eV) + -0.2468481E+00 ( -6.717eV) + -0.2517013E+00 ( -6.849eV) + -0.2812837E+00 ( -7.654eV) + -0.3035846E+00 ( -8.261eV) + -0.4065739E+00 ( -11.064eV) + + Total PSPW energy : -0.2088964408E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304694E+01 + main loop : 0.130816E+02 + epilogue : 0.384080E-01 + total : 0.161670E+02 + cputime/step: 0.169891E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.963600E-01 0.125143E-02 + dot products : 0.287522E+01 0.373406E-01 + geodesic : 0.225103E+01 0.292342E-01 + ffm_dgemm : 0.419353E+00 0.544614E-02 + fmf_dgemm : 0.174438E+01 0.226543E-01 + m_diagonalize : 0.396769E-01 0.515284E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271400E+00 0.352467E-02 + local pseudopotentials : 0.583887E-03 0.758295E-05 + non-local pseudopotentials : 0.369165E+01 0.479435E-01 + hartree potentials : 0.127017E-01 0.164958E-03 + ion-ion interaction : 0.117970E+01 0.153207E-01 + structure factors : 0.108016E+00 0.140281E-02 + phase factors : 0.658035E-04 0.854591E-06 + masking and packing : 0.367436E+00 0.477190E-02 + queue fft : 0.367939E+01 0.477843E-01 + queue fft (serial) : 0.191779E+01 0.249063E-01 + queue fft (message passing): 0.143731E+01 0.186664E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995865872059 48.00000000000000 4.1341279406026388E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.776 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494631 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993219E+03 -0.39676E-06 0.28195E-04 + 20 -0.2088993226E+03 -0.51510E-08 0.25047E-07 + 30 -0.2088993226E+03 -0.99476E-09 0.17203E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993226E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259774561E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596174616E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260631634E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009598059E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483872622E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454708809E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211327872E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9192349232E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803080020E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477110146E+00 + + orbital energies: + 0.6143283E+00 ( 16.717eV) + 0.5950048E+00 ( 16.191eV) + 0.5783684E+00 ( 15.738eV) + 0.5674901E+00 ( 15.442eV) + 0.5564132E+00 ( 15.141eV) + 0.5359178E+00 ( 14.583eV) + 0.5246620E+00 ( 14.277eV) + 0.5207811E+00 ( 14.171eV) + 0.4952700E+00 ( 13.477eV) + 0.4876787E+00 ( 13.271eV) + 0.4718580E+00 ( 12.840eV) + 0.4570749E+00 ( 12.438eV) + 0.4537665E+00 ( 12.348eV) + 0.4339935E+00 ( 11.810eV) + 0.4290760E+00 ( 11.676eV) + 0.4157827E+00 ( 11.314eV) + 0.4109244E+00 ( 11.182eV) + 0.3995102E+00 ( 10.871eV) + 0.3841185E+00 ( 10.452eV) + 0.3590025E+00 ( 9.769eV) + 0.3570123E+00 ( 9.715eV) + 0.3376199E+00 ( 9.187eV) + 0.3278501E+00 ( 8.921eV) + 0.3163733E+00 ( 8.609eV) + 0.2976601E+00 ( 8.100eV) + 0.2974653E+00 ( 8.095eV) + 0.2832953E+00 ( 7.709eV) + 0.2782641E+00 ( 7.572eV) + 0.2527735E+00 ( 6.878eV) + 0.2271032E+00 ( 6.180eV) + 0.2056859E+00 ( 5.597eV) + 0.2020756E+00 ( 5.499eV) + 0.1884452E+00 ( 5.128eV) + 0.1727604E+00 ( 4.701eV) + 0.1588255E+00 ( 4.322eV) + 0.1359181E+00 ( 3.699eV) + -0.7313294E-01 ( -1.990eV) + -0.7757957E-01 ( -2.111eV) + -0.1292935E+00 ( -3.518eV) + -0.1513158E+00 ( -4.118eV) + -0.1520966E+00 ( -4.139eV) + -0.1760767E+00 ( -4.791eV) + -0.1819076E+00 ( -4.950eV) + -0.2468353E+00 ( -6.717eV) + -0.2516659E+00 ( -6.848eV) + -0.2813017E+00 ( -7.655eV) + -0.3035095E+00 ( -8.259eV) + -0.4065617E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993226E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305690E+01 + main loop : 0.854062E+01 + epilogue : 0.368619E-01 + total : 0.116344E+02 + cputime/step: 0.158160E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.669363E-01 0.123956E-02 + dot products : 0.168656E+01 0.312326E-01 + geodesic : 0.144754E+01 0.268063E-01 + ffm_dgemm : 0.293665E+00 0.543824E-02 + fmf_dgemm : 0.119542E+01 0.221374E-01 + m_diagonalize : 0.286348E-01 0.530274E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190268E+00 0.352349E-02 + local pseudopotentials : 0.597000E-03 0.110556E-04 + non-local pseudopotentials : 0.224517E+01 0.415772E-01 + hartree potentials : 0.837731E-02 0.155135E-03 + ion-ion interaction : 0.884940E+00 0.163878E-01 + structure factors : 0.711119E-01 0.131689E-02 + phase factors : 0.729561E-04 0.135104E-05 + masking and packing : 0.245373E+00 0.454394E-02 + queue fft : 0.245496E+01 0.454622E-01 + queue fft (serial) : 0.132878E+01 0.246071E-01 + queue fft (message passing): 0.920363E+00 0.170438E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:45 2011 <<< +warning: line search wanted E= -208.899473 found E= -208.896441 Backtracked to alpha= 0.01 + + -------- + Step 135 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06210058 5.24362616 3.33591398 + 2 Si 14.0000 4.11522206 5.44183668 7.50803519 + 3 Si 14.0000 1.09445237 9.73240784 4.38041241 + 4 Si 14.0000 4.08287027 0.95305500 6.46353676 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888334 7.61485018 8.96654848 + 7 Mg 12.0000 4.37843930 3.07061266 1.87740069 + 8 O 8.0000 1.00157263 8.18780255 1.87154696 + 9 O 8.0000 4.17575001 2.49766029 8.97240221 + 10 O 8.0000 3.57162585 6.66304191 4.34381909 + 11 O 8.0000 1.60569680 4.02242092 6.50013008 + 12 O 8.0000 1.60396208 4.40187549 0.47358119 + 13 O 8.0000 3.57336056 6.28358735 10.37036797 + 14 O 8.0000 1.71962261 1.35532012 2.72406678 + 15 O 8.0000 3.45770003 9.33014272 8.11988239 + 16 O 8.0000 4.50930273 10.30242956 3.95865250 + 17 O 8.0000 0.66801991 0.38303327 6.88529666 + 18 O 8.0000 -0.01909601 7.30345829 5.85523626 + 19 O 8.0000 5.19641865 3.38200454 4.98871291 + 20 H 1.0000 4.44185887 7.11724974 2.64193161 + 21 H 1.0000 0.73546377 3.56821310 8.20201755 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.776 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:45 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.776 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494631 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993226E+03 -0.50093E-09 0.35103E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993226E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259774546E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596174598E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260631626E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009598059E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483872620E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454708810E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211327488E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9192349196E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803080009E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477110154E+00 + + orbital energies: + 0.6143284E+00 ( 16.717eV) + 0.5950048E+00 ( 16.191eV) + 0.5783683E+00 ( 15.738eV) + 0.5674901E+00 ( 15.442eV) + 0.5564132E+00 ( 15.141eV) + 0.5359178E+00 ( 14.583eV) + 0.5246620E+00 ( 14.277eV) + 0.5207811E+00 ( 14.171eV) + 0.4952700E+00 ( 13.477eV) + 0.4876787E+00 ( 13.271eV) + 0.4718580E+00 ( 12.840eV) + 0.4570749E+00 ( 12.438eV) + 0.4537665E+00 ( 12.348eV) + 0.4339935E+00 ( 11.810eV) + 0.4290760E+00 ( 11.676eV) + 0.4157827E+00 ( 11.314eV) + 0.4109244E+00 ( 11.182eV) + 0.3995102E+00 ( 10.871eV) + 0.3841185E+00 ( 10.452eV) + 0.3590025E+00 ( 9.769eV) + 0.3570123E+00 ( 9.715eV) + 0.3376199E+00 ( 9.187eV) + 0.3278501E+00 ( 8.921eV) + 0.3163733E+00 ( 8.609eV) + 0.2976601E+00 ( 8.100eV) + 0.2974653E+00 ( 8.095eV) + 0.2832953E+00 ( 7.709eV) + 0.2782641E+00 ( 7.572eV) + 0.2527735E+00 ( 6.878eV) + 0.2271032E+00 ( 6.180eV) + 0.2056859E+00 ( 5.597eV) + 0.2020757E+00 ( 5.499eV) + 0.1884452E+00 ( 5.128eV) + 0.1727604E+00 ( 4.701eV) + 0.1588256E+00 ( 4.322eV) + 0.1359181E+00 ( 3.699eV) + -0.7313298E-01 ( -1.990eV) + -0.7757959E-01 ( -2.111eV) + -0.1292935E+00 ( -3.518eV) + -0.1513158E+00 ( -4.118eV) + -0.1520965E+00 ( -4.139eV) + -0.1760767E+00 ( -4.791eV) + -0.1819076E+00 ( -4.950eV) + -0.2468353E+00 ( -6.717eV) + -0.2516659E+00 ( -6.848eV) + -0.2813017E+00 ( -7.655eV) + -0.3035095E+00 ( -8.259eV) + -0.4065617E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993226E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00080 -0.00507 0.00973 ) + 2 Si ( -0.00080 0.00507 -0.00973 ) + 3 Si ( 0.00385 0.00648 -0.00643 ) + 4 Si ( -0.00385 -0.00648 0.00643 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01104 0.00260 -0.00073 ) + 7 Mg ( 0.01104 -0.00260 0.00073 ) + 8 O ( 0.01080 -0.00081 0.00860 ) + 9 O ( -0.01080 0.00081 -0.00860 ) + 10 O ( 0.01467 0.00234 -0.00140 ) + 11 O ( -0.01467 -0.00234 0.00140 ) + 12 O ( 0.01041 -0.01592 -0.01159 ) + 13 O ( -0.01041 0.01592 0.01159 ) + 14 O ( 0.00272 -0.00327 0.02126 ) + 15 O ( -0.00272 0.00327 -0.02126 ) + 16 O ( -0.04230 -0.02055 0.02528 ) + 17 O ( 0.04230 0.02055 -0.02528 ) + 18 O ( 0.01146 0.00543 -0.01788 ) + 19 O ( -0.01146 -0.00543 0.01788 ) + 20 H ( 0.00326 0.01060 -0.00496 ) + 21 H ( -0.00326 -0.01060 0.00496 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102056E+00 + |F|/nion = 0.485979E-02 + max|Fatom|= 0.533939E-01 ( 2.746eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04755 0.03276 -0.03151 ) + ( 0.04800 0.02053 -0.02521 ) + ( -0.02650 -0.01985 0.07732 ) + =================================================== + |S| = 0.12151E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04175 + dE/db = 0.02021 + dE/dc = 0.08073 + dE/dalpha = 0.26258 + dE/dbeta = 0.21560 + dE/dgamma = -0.32940 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223470E+00 + main loop : 0.567407E+01 + epilogue : 0.391381E-01 + total : 0.593668E+01 + cputime/step: 0.141852E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.335774E-01 0.839436E-02 + dot products : 0.441967E+00 0.110492E+00 + geodesic : 0.851171E-01 0.212793E-01 + ffm_dgemm : 0.142589E-01 0.356472E-02 + fmf_dgemm : 0.424592E-01 0.106148E-01 + m_diagonalize : 0.241899E-02 0.604749E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141287E-01 0.353217E-02 + local pseudopotentials : 0.457811E-02 0.114453E-02 + non-local pseudopotentials : 0.651500E+00 0.162875E+00 + hartree potentials : 0.663519E-03 0.165880E-03 + ion-ion interaction : 0.123750E+01 0.309375E+00 + structure factors : 0.324435E-01 0.811088E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.448163E-01 0.112041E-01 + queue fft : 0.183920E+00 0.459800E-01 + queue fft (serial) : 0.988715E-01 0.247179E-01 + queue fft (message passing): 0.693202E-01 0.173301E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 135 -208.89932262 -1.5D-04 0.30647 0.10817 0.00020 0.00163 10955.9 + ok ok + + Restricting overall step due to large component. alpha= 0.69 + Restricting overall step due to uphill motion. alpha= 0.62 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967465270985 48.00000000000000 3.2534729015054609E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.545 -0.332 0.876 > + a2=< -0.085 10.947 0.044 > + a3=< -1.288 0.012 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.612 b= 10.947 c= 10.042 + alpha= 89.646 beta= 89.748 gamma= 93.285 + omega= 725.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62511296 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088850519E+03 -0.31094E-04 0.25032E-02 + 20 -0.2088851097E+03 -0.43629E-06 0.24454E-05 + 30 -0.2088851106E+03 -0.10055E-07 0.32890E-07 + 40 -0.2088851106E+03 -0.69542E-09 0.29383E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088851106E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2266513564E+02 ( 0.47219E+00/electron) + hartree energy : 0.4600941654E+02 ( 0.95853E+00/electron) + exc-corr energy : -0.5262610585E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009715958E+03 ( -0.95701E+01/ion) + + kinetic (planewave) : 0.1484485488E+03 ( 0.30927E+01/electron) + V_local (planewave) : -0.1455494944E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4195879962E+01 ( -0.87414E-01/electron) + V_Coul (planewave) : 0.9201883309E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6805687190E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8473199245E+00 + + orbital energies: + 0.6150746E+00 ( 16.737eV) + 0.5970926E+00 ( 16.248eV) + 0.5783933E+00 ( 15.739eV) + 0.5686881E+00 ( 15.475eV) + 0.5571708E+00 ( 15.162eV) + 0.5355460E+00 ( 14.573eV) + 0.5255764E+00 ( 14.302eV) + 0.5218866E+00 ( 14.201eV) + 0.4965427E+00 ( 13.512eV) + 0.4890337E+00 ( 13.307eV) + 0.4742688E+00 ( 12.906eV) + 0.4592118E+00 ( 12.496eV) + 0.4541009E+00 ( 12.357eV) + 0.4356970E+00 ( 11.856eV) + 0.4282560E+00 ( 11.654eV) + 0.4173355E+00 ( 11.356eV) + 0.4110193E+00 ( 11.184eV) + 0.4010583E+00 ( 10.913eV) + 0.3852968E+00 ( 10.485eV) + 0.3599992E+00 ( 9.796eV) + 0.3589550E+00 ( 9.768eV) + 0.3378521E+00 ( 9.193eV) + 0.3285289E+00 ( 8.940eV) + 0.3177520E+00 ( 8.647eV) + 0.2979707E+00 ( 8.108eV) + 0.2977327E+00 ( 8.102eV) + 0.2837545E+00 ( 7.721eV) + 0.2778047E+00 ( 7.560eV) + 0.2524089E+00 ( 6.868eV) + 0.2275815E+00 ( 6.193eV) + 0.2063079E+00 ( 5.614eV) + 0.2023810E+00 ( 5.507eV) + 0.1889912E+00 ( 5.143eV) + 0.1734109E+00 ( 4.719eV) + 0.1598738E+00 ( 4.350eV) + 0.1366065E+00 ( 3.717eV) + -0.7281712E-01 ( -1.981eV) + -0.7703990E-01 ( -2.096eV) + -0.1278421E+00 ( -3.479eV) + -0.1511710E+00 ( -4.114eV) + -0.1513211E+00 ( -4.118eV) + -0.1759298E+00 ( -4.787eV) + -0.1809157E+00 ( -4.923eV) + -0.2467940E+00 ( -6.716eV) + -0.2521025E+00 ( -6.860eV) + -0.2808199E+00 ( -7.642eV) + -0.3033034E+00 ( -8.253eV) + -0.4065362E+00 ( -11.063eV) + + Total PSPW energy : -0.2088851106E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305742E+01 + main loop : 0.130781E+02 + epilogue : 0.376680E-01 + total : 0.161732E+02 + cputime/step: 0.159489E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.996661E-01 0.121544E-02 + dot products : 0.269801E+01 0.329025E-01 + geodesic : 0.228147E+01 0.278228E-01 + ffm_dgemm : 0.435426E+00 0.531008E-02 + fmf_dgemm : 0.177772E+01 0.216795E-01 + m_diagonalize : 0.427666E-01 0.521544E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289195E+00 0.352677E-02 + local pseudopotentials : 0.573874E-03 0.699846E-05 + non-local pseudopotentials : 0.352578E+01 0.429973E-01 + hartree potentials : 0.127790E-01 0.155841E-03 + ion-ion interaction : 0.117978E+01 0.143876E-01 + structure factors : 0.102649E+00 0.125181E-02 + phase factors : 0.600815E-04 0.732701E-06 + masking and packing : 0.371971E+00 0.453623E-02 + queue fft : 0.376966E+01 0.459715E-01 + queue fft (serial) : 0.203385E+01 0.248030E-01 + queue fft (message passing): 0.141597E+01 0.172679E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:07 2011 <<< + Line search: + step= 0.62 grad=-1.0D-02 hess= 5.4D-02 energy= -208.885111 mode=bracket + new step= 0.10 predicted energy= -208.899820 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.849 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.692 beta= 90.030 gamma= 92.855 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496570 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969459E+03 -0.22873E-04 0.18413E-02 + 20 -0.2088969895E+03 -0.34908E-06 0.18705E-05 + 30 -0.2088969902E+03 -0.83213E-08 0.27396E-07 + 40 -0.2088969902E+03 -0.65165E-09 0.24927E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969902E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260860333E+02 ( 0.47101E+00/electron) + hartree energy : 0.4596922765E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5260944447E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009618447E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483985255E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454825079E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4210946412E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9193845530E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803492322E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476494072E+00 + + orbital energies: + 0.6143670E+00 ( 16.718eV) + 0.5952831E+00 ( 16.199eV) + 0.5783292E+00 ( 15.737eV) + 0.5674488E+00 ( 15.441eV) + 0.5565046E+00 ( 15.143eV) + 0.5360616E+00 ( 14.587eV) + 0.5249434E+00 ( 14.285eV) + 0.5210010E+00 ( 14.177eV) + 0.4955007E+00 ( 13.483eV) + 0.4878372E+00 ( 13.275eV) + 0.4722385E+00 ( 12.850eV) + 0.4574260E+00 ( 12.447eV) + 0.4538418E+00 ( 12.350eV) + 0.4342913E+00 ( 11.818eV) + 0.4289934E+00 ( 11.674eV) + 0.4160366E+00 ( 11.321eV) + 0.4109224E+00 ( 11.182eV) + 0.3997586E+00 ( 10.878eV) + 0.3842622E+00 ( 10.456eV) + 0.3592300E+00 ( 9.775eV) + 0.3573375E+00 ( 9.724eV) + 0.3377523E+00 ( 9.191eV) + 0.3278767E+00 ( 8.922eV) + 0.3166219E+00 ( 8.616eV) + 0.2977031E+00 ( 8.101eV) + 0.2974858E+00 ( 8.095eV) + 0.2833546E+00 ( 7.711eV) + 0.2782116E+00 ( 7.571eV) + 0.2527003E+00 ( 6.876eV) + 0.2272229E+00 ( 6.183eV) + 0.2056607E+00 ( 5.596eV) + 0.2021674E+00 ( 5.501eV) + 0.1884946E+00 ( 5.129eV) + 0.1729101E+00 ( 4.705eV) + 0.1589438E+00 ( 4.325eV) + 0.1360289E+00 ( 3.702eV) + -0.7306278E-01 ( -1.988eV) + -0.7748668E-01 ( -2.109eV) + -0.1290547E+00 ( -3.512eV) + -0.1512871E+00 ( -4.117eV) + -0.1519723E+00 ( -4.135eV) + -0.1760529E+00 ( -4.791eV) + -0.1817551E+00 ( -4.946eV) + -0.2468014E+00 ( -6.716eV) + -0.2517150E+00 ( -6.850eV) + -0.2812222E+00 ( -7.653eV) + -0.3034779E+00 ( -8.258eV) + -0.4065599E+00 ( -11.063eV) + + Total PSPW energy : -0.2088969902E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304733E+01 + main loop : 0.135565E+02 + epilogue : 0.387771E-01 + total : 0.166426E+02 + cputime/step: 0.161387E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104740E+00 0.124690E-02 + dot products : 0.283236E+01 0.337186E-01 + geodesic : 0.228667E+01 0.272223E-01 + ffm_dgemm : 0.450029E+00 0.535749E-02 + fmf_dgemm : 0.188166E+01 0.224007E-01 + m_diagonalize : 0.428536E-01 0.510162E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296534E+00 0.353016E-02 + local pseudopotentials : 0.602007E-03 0.716675E-05 + non-local pseudopotentials : 0.376199E+01 0.447856E-01 + hartree potentials : 0.137036E-01 0.163138E-03 + ion-ion interaction : 0.118003E+01 0.140480E-01 + structure factors : 0.106479E+00 0.126761E-02 + phase factors : 0.782013E-04 0.930968E-06 + masking and packing : 0.385768E+00 0.459248E-02 + queue fft : 0.392355E+01 0.467089E-01 + queue fft (serial) : 0.208003E+01 0.247623E-01 + queue fft (message passing): 0.150382E+01 0.179026E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995851538943 48.00000000000001 4.1484610569852975E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.069 gamma= 92.796 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495094 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945531E+03 -0.39020E-06 0.33911E-04 + 20 -0.2088945538E+03 -0.54826E-08 0.28344E-07 + 30 -0.2088945539E+03 -0.78590E-09 0.22510E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945539E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260104277E+02 ( 0.47086E+00/electron) + hartree energy : 0.4595973688E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260627921E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009603228E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483787988E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454619967E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204490765E+01 ( -0.87594E-01/electron) + V_Coul (planewave) : 0.9191947376E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803074231E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476801069E+00 + + orbital energies: + 0.6142642E+00 ( 16.715eV) + 0.5950186E+00 ( 16.191eV) + 0.5783283E+00 ( 15.737eV) + 0.5675691E+00 ( 15.444eV) + 0.5564340E+00 ( 15.141eV) + 0.5361557E+00 ( 14.590eV) + 0.5248660E+00 ( 14.282eV) + 0.5208838E+00 ( 14.174eV) + 0.4953352E+00 ( 13.479eV) + 0.4876450E+00 ( 13.270eV) + 0.4720351E+00 ( 12.845eV) + 0.4572155E+00 ( 12.442eV) + 0.4537917E+00 ( 12.348eV) + 0.4341021E+00 ( 11.813eV) + 0.4290562E+00 ( 11.675eV) + 0.4158474E+00 ( 11.316eV) + 0.4109099E+00 ( 11.182eV) + 0.3995736E+00 ( 10.873eV) + 0.3841566E+00 ( 10.454eV) + 0.3591236E+00 ( 9.772eV) + 0.3571251E+00 ( 9.718eV) + 0.3377441E+00 ( 9.191eV) + 0.3277971E+00 ( 8.920eV) + 0.3164594E+00 ( 8.611eV) + 0.2977248E+00 ( 8.102eV) + 0.2974723E+00 ( 8.095eV) + 0.2833108E+00 ( 7.709eV) + 0.2782589E+00 ( 7.572eV) + 0.2527240E+00 ( 6.877eV) + 0.2271652E+00 ( 6.182eV) + 0.2056778E+00 ( 5.597eV) + 0.2021521E+00 ( 5.501eV) + 0.1884293E+00 ( 5.127eV) + 0.1728615E+00 ( 4.704eV) + 0.1588267E+00 ( 4.322eV) + 0.1359463E+00 ( 3.699eV) + -0.7314329E-01 ( -1.990eV) + -0.7758803E-01 ( -2.111eV) + -0.1292608E+00 ( -3.517eV) + -0.1513510E+00 ( -4.119eV) + -0.1521118E+00 ( -4.139eV) + -0.1761119E+00 ( -4.792eV) + -0.1819063E+00 ( -4.950eV) + -0.2468537E+00 ( -6.717eV) + -0.2516996E+00 ( -6.849eV) + -0.2813063E+00 ( -7.655eV) + -0.3035383E+00 ( -8.260eV) + -0.4065946E+00 ( -11.064eV) + + Total PSPW energy : -0.2088945539E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306110E+01 + main loop : 0.936109E+01 + epilogue : 0.370541E-01 + total : 0.124592E+02 + cputime/step: 0.161398E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.721514E-01 0.124399E-02 + dot products : 0.181906E+01 0.313630E-01 + geodesic : 0.161285E+01 0.278077E-01 + ffm_dgemm : 0.308468E+00 0.531842E-02 + fmf_dgemm : 0.134575E+01 0.232026E-01 + m_diagonalize : 0.301888E-01 0.520497E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204441E+00 0.352484E-02 + local pseudopotentials : 0.622034E-03 0.107247E-04 + non-local pseudopotentials : 0.249253E+01 0.429747E-01 + hartree potentials : 0.927210E-02 0.159864E-03 + ion-ion interaction : 0.885167E+00 0.152615E-01 + structure factors : 0.742412E-01 0.128002E-02 + phase factors : 0.679493E-04 0.117154E-05 + masking and packing : 0.274355E+00 0.473027E-02 + queue fft : 0.269711E+01 0.465018E-01 + queue fft (serial) : 0.143780E+01 0.247896E-01 + queue fft (message passing): 0.102886E+01 0.177390E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.757 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494184 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067510E+03 -0.63189E-06 0.32670E-04 + 20 -0.2089067521E+03 -0.71391E-08 0.27872E-07 + 30 -0.2089067522E+03 -0.70449E-09 0.37236E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067522E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259354723E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596569697E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260688266E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009592842E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484009112E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454869710E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220222471E+01 ( -0.87921E-01/electron) + V_Coul (planewave) : 0.9193139393E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803156444E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477533119E+00 + + orbital energies: + 0.6142676E+00 ( 16.715eV) + 0.5948642E+00 ( 16.187eV) + 0.5784580E+00 ( 15.741eV) + 0.5674347E+00 ( 15.441eV) + 0.5562473E+00 ( 15.136eV) + 0.5354557E+00 ( 14.571eV) + 0.5244899E+00 ( 14.272eV) + 0.5206703E+00 ( 14.168eV) + 0.4951949E+00 ( 13.475eV) + 0.4877528E+00 ( 13.273eV) + 0.4718820E+00 ( 12.841eV) + 0.4570091E+00 ( 12.436eV) + 0.4537204E+00 ( 12.346eV) + 0.4338860E+00 ( 11.807eV) + 0.4292121E+00 ( 11.680eV) + 0.4156438E+00 ( 11.310eV) + 0.4108435E+00 ( 11.180eV) + 0.3994923E+00 ( 10.871eV) + 0.3840854E+00 ( 10.452eV) + 0.3589275E+00 ( 9.767eV) + 0.3569230E+00 ( 9.712eV) + 0.3375316E+00 ( 9.185eV) + 0.3278612E+00 ( 8.922eV) + 0.3162280E+00 ( 8.605eV) + 0.2974461E+00 ( 8.094eV) + 0.2974279E+00 ( 8.093eV) + 0.2831932E+00 ( 7.706eV) + 0.2783425E+00 ( 7.574eV) + 0.2528536E+00 ( 6.881eV) + 0.2270774E+00 ( 6.179eV) + 0.2056806E+00 ( 5.597eV) + 0.2019837E+00 ( 5.496eV) + 0.1883515E+00 ( 5.125eV) + 0.1727290E+00 ( 4.700eV) + 0.1587022E+00 ( 4.319eV) + 0.1358284E+00 ( 3.696eV) + -0.7308727E-01 ( -1.989eV) + -0.7753241E-01 ( -2.110eV) + -0.1292939E+00 ( -3.518eV) + -0.1512606E+00 ( -4.116eV) + -0.1520639E+00 ( -4.138eV) + -0.1760617E+00 ( -4.791eV) + -0.1819180E+00 ( -4.950eV) + -0.2467853E+00 ( -6.715eV) + -0.2515907E+00 ( -6.846eV) + -0.2812800E+00 ( -7.654eV) + -0.3035005E+00 ( -8.259eV) + -0.4065495E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067522E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304947E+01 + main loop : 0.945669E+01 + epilogue : 0.377369E-01 + total : 0.125439E+02 + cputime/step: 0.160283E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.729706E-01 0.123679E-02 + dot products : 0.193615E+01 0.328161E-01 + geodesic : 0.173908E+01 0.294760E-01 + ffm_dgemm : 0.315953E+00 0.535513E-02 + fmf_dgemm : 0.130624E+01 0.221397E-01 + m_diagonalize : 0.309687E-01 0.524893E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208171E+00 0.352833E-02 + local pseudopotentials : 0.597954E-03 0.101348E-04 + non-local pseudopotentials : 0.243389E+01 0.412524E-01 + hartree potentials : 0.934839E-02 0.158447E-03 + ion-ion interaction : 0.885255E+00 0.150043E-01 + structure factors : 0.751500E-01 0.127373E-02 + phase factors : 0.698566E-04 0.118401E-05 + masking and packing : 0.268511E+00 0.455103E-02 + queue fft : 0.269828E+01 0.457335E-01 + queue fft (serial) : 0.145819E+01 0.247151E-01 + queue fft (message passing): 0.100643E+01 0.170582E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904972136 48.00000000000002 4.0950278638263171E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.268 0.840 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.956 c= 10.043 + alpha= 89.707 beta= 90.121 gamma= 92.717 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493334 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089004444E+03 -0.28146E-06 0.20012E-04 + 20 -0.2089004449E+03 -0.41033E-08 0.20084E-07 + 30 -0.2089004449E+03 -0.76035E-09 0.12778E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089004449E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258868902E+02 ( 0.47060E+00/electron) + hartree energy : 0.4595458899E+02 ( 0.95739E+00/electron) + exc-corr energy : -0.5260387204E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009582262E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483771421E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454597111E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4210366570E+01 ( -0.87716E-01/electron) + V_Coul (planewave) : 0.9190917799E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802755333E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477616653E+00 + + orbital energies: + 0.6143150E+00 ( 16.716eV) + 0.5946683E+00 ( 16.182eV) + 0.5786027E+00 ( 15.745eV) + 0.5675156E+00 ( 15.443eV) + 0.5562135E+00 ( 15.135eV) + 0.5354332E+00 ( 14.570eV) + 0.5245007E+00 ( 14.273eV) + 0.5205763E+00 ( 14.166eV) + 0.4952487E+00 ( 13.477eV) + 0.4877040E+00 ( 13.271eV) + 0.4717948E+00 ( 12.838eV) + 0.4568745E+00 ( 12.432eV) + 0.4537834E+00 ( 12.348eV) + 0.4338252E+00 ( 11.805eV) + 0.4292769E+00 ( 11.681eV) + 0.4154984E+00 ( 11.306eV) + 0.4108052E+00 ( 11.179eV) + 0.3994249E+00 ( 10.869eV) + 0.3839813E+00 ( 10.449eV) + 0.3588673E+00 ( 9.765eV) + 0.3567553E+00 ( 9.708eV) + 0.3375448E+00 ( 9.185eV) + 0.3278383E+00 ( 8.921eV) + 0.3160816E+00 ( 8.601eV) + 0.2974553E+00 ( 8.094eV) + 0.2974101E+00 ( 8.093eV) + 0.2831286E+00 ( 7.704eV) + 0.2783765E+00 ( 7.575eV) + 0.2528668E+00 ( 6.881eV) + 0.2272038E+00 ( 6.183eV) + 0.2056774E+00 ( 5.597eV) + 0.2019549E+00 ( 5.496eV) + 0.1882859E+00 ( 5.124eV) + 0.1726509E+00 ( 4.698eV) + 0.1585496E+00 ( 4.314eV) + 0.1357409E+00 ( 3.694eV) + -0.7318776E-01 ( -1.992eV) + -0.7763969E-01 ( -2.113eV) + -0.1294537E+00 ( -3.523eV) + -0.1513473E+00 ( -4.118eV) + -0.1522048E+00 ( -4.142eV) + -0.1761327E+00 ( -4.793eV) + -0.1820504E+00 ( -4.954eV) + -0.2468706E+00 ( -6.718eV) + -0.2516368E+00 ( -6.847eV) + -0.2813777E+00 ( -7.657eV) + -0.3035710E+00 ( -8.261eV) + -0.4066138E+00 ( -11.065eV) + + Total PSPW energy : -0.2089004449E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306216E+01 + main loop : 0.863047E+01 + epilogue : 0.380599E-01 + total : 0.117307E+02 + cputime/step: 0.154116E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.687559E-01 0.122778E-02 + dot products : 0.166540E+01 0.297393E-01 + geodesic : 0.144619E+01 0.258248E-01 + ffm_dgemm : 0.288263E+00 0.514755E-02 + fmf_dgemm : 0.119701E+01 0.213752E-01 + m_diagonalize : 0.285552E-01 0.509913E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197430E+00 0.352554E-02 + local pseudopotentials : 0.593901E-03 0.106054E-04 + non-local pseudopotentials : 0.225098E+01 0.401961E-01 + hartree potentials : 0.837111E-02 0.149484E-03 + ion-ion interaction : 0.884901E+00 0.158018E-01 + structure factors : 0.712311E-01 0.127198E-02 + phase factors : 0.579357E-04 0.103457E-05 + masking and packing : 0.250944E+00 0.448115E-02 + queue fft : 0.252883E+01 0.451576E-01 + queue fft (serial) : 0.137633E+01 0.245773E-01 + queue fft (message passing): 0.942688E+00 0.168337E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:01 2011 <<< +warning: line search wanted E= -208.899820 found E= -208.896990 Flipped sign to alpha=-0.02 + + -------- + Step 136 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208956 5.24429597 3.33541794 + 2 Si 14.0000 4.11542657 5.44340698 7.50717292 + 3 Si 14.0000 1.09441847 9.73309340 4.38006417 + 4 Si 14.0000 4.08309765 0.95460955 6.46252668 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885132 7.61552566 8.96612036 + 7 Mg 12.0000 4.37866481 3.07217728 1.87647050 + 8 O 8.0000 1.00168290 8.18856337 1.87114383 + 9 O 8.0000 4.17583323 2.49913957 8.97144703 + 10 O 8.0000 3.57174607 6.66445426 4.34311394 + 11 O 8.0000 1.60577006 4.02324868 6.49947692 + 12 O 8.0000 1.60387926 4.40244502 0.47326763 + 13 O 8.0000 3.57363687 6.28525793 10.36932323 + 14 O 8.0000 1.71974769 1.35586151 2.72351834 + 15 O 8.0000 3.45776844 9.33184143 8.11907252 + 16 O 8.0000 4.50985295 10.30442432 3.95753056 + 17 O 8.0000 0.66766318 0.38327862 6.88506030 + 18 O 8.0000 -0.01932275 7.30366363 5.85520530 + 19 O 8.0000 5.19683888 3.38403932 4.98738556 + 20 H 1.0000 4.44246997 7.11904686 2.64144628 + 21 H 1.0000 0.73504616 3.56865609 8.20114458 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.757 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.757 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494184 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067515E+03 -0.33723E-06 0.20646E-04 + 20 -0.2089067521E+03 -0.44520E-08 0.24017E-07 + 30 -0.2089067522E+03 -0.83612E-09 0.14128E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067522E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259354719E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596569656E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260688275E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009592842E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484009098E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454869758E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220215714E+01 ( -0.87921E-01/electron) + V_Coul (planewave) : 0.9193139312E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803156416E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477533108E+00 + + orbital energies: + 0.6142677E+00 ( 16.715eV) + 0.5948640E+00 ( 16.187eV) + 0.5784579E+00 ( 15.741eV) + 0.5674347E+00 ( 15.441eV) + 0.5562475E+00 ( 15.136eV) + 0.5354556E+00 ( 14.571eV) + 0.5244900E+00 ( 14.272eV) + 0.5206702E+00 ( 14.168eV) + 0.4951950E+00 ( 13.475eV) + 0.4877529E+00 ( 13.273eV) + 0.4718822E+00 ( 12.841eV) + 0.4570092E+00 ( 12.436eV) + 0.4537201E+00 ( 12.346eV) + 0.4338861E+00 ( 11.807eV) + 0.4292121E+00 ( 11.680eV) + 0.4156434E+00 ( 11.310eV) + 0.4108434E+00 ( 11.180eV) + 0.3994920E+00 ( 10.871eV) + 0.3840852E+00 ( 10.452eV) + 0.3589277E+00 ( 9.767eV) + 0.3569228E+00 ( 9.712eV) + 0.3375316E+00 ( 9.185eV) + 0.3278614E+00 ( 8.922eV) + 0.3162276E+00 ( 8.605eV) + 0.2974459E+00 ( 8.094eV) + 0.2974280E+00 ( 8.093eV) + 0.2831935E+00 ( 7.706eV) + 0.2783425E+00 ( 7.574eV) + 0.2528535E+00 ( 6.881eV) + 0.2270775E+00 ( 6.179eV) + 0.2056807E+00 ( 5.597eV) + 0.2019836E+00 ( 5.496eV) + 0.1883516E+00 ( 5.125eV) + 0.1727295E+00 ( 4.700eV) + 0.1587025E+00 ( 4.319eV) + 0.1358287E+00 ( 3.696eV) + -0.7308744E-01 ( -1.989eV) + -0.7753255E-01 ( -2.110eV) + -0.1292941E+00 ( -3.518eV) + -0.1512608E+00 ( -4.116eV) + -0.1520642E+00 ( -4.138eV) + -0.1760615E+00 ( -4.791eV) + -0.1819178E+00 ( -4.950eV) + -0.2467855E+00 ( -6.715eV) + -0.2515906E+00 ( -6.846eV) + -0.2812801E+00 ( -7.654eV) + -0.3035004E+00 ( -8.259eV) + -0.4065492E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067522E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00067 -0.00518 0.00989 ) + 2 Si ( -0.00067 0.00518 -0.00989 ) + 3 Si ( 0.00232 0.00559 -0.00572 ) + 4 Si ( -0.00232 -0.00559 0.00572 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01090 0.00278 -0.00068 ) + 7 Mg ( 0.01090 -0.00278 0.00068 ) + 8 O ( 0.01633 0.00223 0.00590 ) + 9 O ( -0.01633 -0.00223 -0.00590 ) + 10 O ( 0.00792 -0.00116 0.00183 ) + 11 O ( -0.00792 0.00116 -0.00183 ) + 12 O ( 0.00226 -0.02053 -0.00766 ) + 13 O ( -0.00226 0.02053 0.00766 ) + 14 O ( 0.00326 -0.00266 0.02103 ) + 15 O ( -0.00326 0.00266 -0.02103 ) + 16 O ( -0.04076 -0.01997 0.02462 ) + 17 O ( 0.04076 0.01997 -0.02462 ) + 18 O ( 0.00826 0.00357 -0.01650 ) + 19 O ( -0.00826 -0.00357 0.01650 ) + 20 H ( 0.00352 0.01080 -0.00519 ) + 21 H ( -0.00352 -0.01080 0.00519 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981498E-01 + |F|/nion = 0.467380E-02 + max|Fatom|= 0.516407E-01 ( 2.655eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04682 0.03260 -0.03113 ) + ( 0.04785 0.02081 -0.02484 ) + ( -0.02594 -0.01951 0.07772 ) + =================================================== + |S| = 0.12107E+00 + pressure = 0.484E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04112 + dE/db = 0.02049 + dE/dc = 0.08108 + dE/dalpha = 0.25859 + dE/dbeta = 0.21122 + dE/dgamma = -0.32814 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304911E+01 + main loop : 0.137358E+02 + epilogue : 0.381351E-01 + total : 0.168231E+02 + cputime/step: 0.240979E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.968592E-01 0.169928E-02 + dot products : 0.212152E+01 0.372197E-01 + geodesic : 0.160212E+01 0.281074E-01 + ffm_dgemm : 0.290930E+00 0.510404E-02 + fmf_dgemm : 0.119676E+01 0.209958E-01 + m_diagonalize : 0.289979E-01 0.508735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200985E+00 0.352605E-02 + local pseudopotentials : 0.440001E-02 0.771932E-04 + non-local pseudopotentials : 0.277662E+01 0.487127E-01 + hartree potentials : 0.921059E-02 0.161589E-03 + ion-ion interaction : 0.183318E+01 0.321611E-01 + structure factors : 0.947659E-01 0.166256E-02 + phase factors : 0.650883E-04 0.114190E-05 + masking and packing : 0.277380E+00 0.486632E-02 + queue fft : 0.261145E+01 0.458149E-01 + queue fft (serial) : 0.141326E+01 0.247940E-01 + queue fft (message passing): 0.974286E+00 0.170927E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 136 -208.90675216 -7.4D-03 0.29798 0.10502 0.00031 0.00221 11042.3 + ok + + Forcing step in negative mode 1 eval=-2.3D+03 grad= 8.2D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.45 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966565622730 47.99999999999999 3.3434377269969673E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.547 -0.345 0.872 > + a2=< -0.084 10.949 0.043 > + a3=< -1.290 0.011 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.614 b= 10.949 c= 10.042 + alpha= 89.660 beta= 89.797 gamma= 93.398 + omega= 726.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62530090 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088946225E+03 -0.51261E-04 0.58242E-02 + 20 -0.2088947186E+03 -0.72600E-06 0.39803E-05 + 30 -0.2088947201E+03 -0.16151E-07 0.57050E-07 + 40 -0.2088947201E+03 -0.90864E-09 0.49589E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088947201E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263816016E+02 ( 0.47163E+00/electron) + hartree energy : 0.4607264061E+02 ( 0.95985E+00/electron) + exc-corr energy : -0.5262653419E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2008914506E+03 ( -0.95663E+01/ion) + + kinetic (planewave) : 0.1484653792E+03 ( 0.30930E+01/electron) + V_local (planewave) : -0.1457035641E+03 ( -0.30355E+01/electron) + V_nl (planewave) : -0.4211190998E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9214528123E+02 ( 0.19197E+01/electron) + V_xc. (planewave) : -0.6805774515E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8475189281E+00 + + orbital energies: + 0.6146795E+00 ( 16.726eV) + 0.5978082E+00 ( 16.267eV) + 0.5770270E+00 ( 15.702eV) + 0.5681843E+00 ( 15.461eV) + 0.5575135E+00 ( 15.171eV) + 0.5351864E+00 ( 14.563eV) + 0.5250871E+00 ( 14.288eV) + 0.5215090E+00 ( 14.191eV) + 0.4966379E+00 ( 13.514eV) + 0.4891850E+00 ( 13.312eV) + 0.4737261E+00 ( 12.891eV) + 0.4594781E+00 ( 12.503eV) + 0.4535479E+00 ( 12.342eV) + 0.4349157E+00 ( 11.835eV) + 0.4275942E+00 ( 11.636eV) + 0.4175530E+00 ( 11.362eV) + 0.4105988E+00 ( 11.173eV) + 0.4004609E+00 ( 10.897eV) + 0.3848809E+00 ( 10.473eV) + 0.3597041E+00 ( 9.788eV) + 0.3592307E+00 ( 9.775eV) + 0.3373160E+00 ( 9.179eV) + 0.3287926E+00 ( 8.947eV) + 0.3169804E+00 ( 8.626eV) + 0.2977444E+00 ( 8.102eV) + 0.2973163E+00 ( 8.090eV) + 0.2835711E+00 ( 7.716eV) + 0.2770006E+00 ( 7.538eV) + 0.2520629E+00 ( 6.859eV) + 0.2273751E+00 ( 6.187eV) + 0.2055948E+00 ( 5.595eV) + 0.2022534E+00 ( 5.504eV) + 0.1885567E+00 ( 5.131eV) + 0.1729411E+00 ( 4.706eV) + 0.1600891E+00 ( 4.356eV) + 0.1360458E+00 ( 3.702eV) + -0.7320303E-01 ( -1.992eV) + -0.7776144E-01 ( -2.116eV) + -0.1270970E+00 ( -3.459eV) + -0.1515883E+00 ( -4.125eV) + -0.1518302E+00 ( -4.132eV) + -0.1758704E+00 ( -4.786eV) + -0.1810875E+00 ( -4.928eV) + -0.2471833E+00 ( -6.726eV) + -0.2521271E+00 ( -6.861eV) + -0.2806998E+00 ( -7.638eV) + -0.3042149E+00 ( -8.278eV) + -0.4064054E+00 ( -11.059eV) + + Total PSPW energy : -0.2088947201E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306775E+01 + main loop : 0.145510E+02 + epilogue : 0.373809E-01 + total : 0.176561E+02 + cputime/step: 0.171188E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.105910E+00 0.124600E-02 + dot products : 0.320520E+01 0.377083E-01 + geodesic : 0.259014E+01 0.304722E-01 + ffm_dgemm : 0.469913E+00 0.552839E-02 + fmf_dgemm : 0.204155E+01 0.240183E-01 + m_diagonalize : 0.442357E-01 0.520420E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299293E+00 0.352109E-02 + local pseudopotentials : 0.576973E-03 0.678792E-05 + non-local pseudopotentials : 0.417026E+01 0.490618E-01 + hartree potentials : 0.136771E-01 0.160907E-03 + ion-ion interaction : 0.117962E+01 0.138779E-01 + structure factors : 0.110896E+00 0.130465E-02 + phase factors : 0.698566E-04 0.821843E-06 + masking and packing : 0.410117E+00 0.482490E-02 + queue fft : 0.410757E+01 0.483243E-01 + queue fft (serial) : 0.213090E+01 0.250694E-01 + queue fft (message passing): 0.161365E+01 0.189841E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:35 2011 <<< + Line search: + step= 0.45 grad=-1.4D-02 hess= 9.2D-02 energy= -208.894720 mode=bracket + new step= 0.08 predicted energy= -208.907297 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995519299063 48.00000000000000 4.4807009373926121E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.285 0.848 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.044 gamma= 92.867 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499367 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088952070E+03 -0.34338E-04 0.40257E-02 + 20 -0.2088952721E+03 -0.50209E-06 0.26572E-05 + 30 -0.2088952731E+03 -0.11437E-07 0.39397E-07 + 40 -0.2088952731E+03 -0.97067E-09 0.31868E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088952731E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260319790E+02 ( 0.47090E+00/electron) + hartree energy : 0.4597542340E+02 ( 0.95782E+00/electron) + exc-corr energy : -0.5260840359E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009482413E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483893308E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454966628E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4206719733E+01 ( -0.87640E-01/electron) + V_Coul (planewave) : 0.9195084680E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803359722E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476763944E+00 + + orbital energies: + 0.6142982E+00 ( 16.716eV) + 0.5954054E+00 ( 16.202eV) + 0.5780881E+00 ( 15.731eV) + 0.5674995E+00 ( 15.443eV) + 0.5565112E+00 ( 15.144eV) + 0.5359371E+00 ( 14.584eV) + 0.5248059E+00 ( 14.281eV) + 0.5209387E+00 ( 14.176eV) + 0.4954400E+00 ( 13.482eV) + 0.4878636E+00 ( 13.276eV) + 0.4722780E+00 ( 12.851eV) + 0.4575285E+00 ( 12.450eV) + 0.4537334E+00 ( 12.347eV) + 0.4341371E+00 ( 11.814eV) + 0.4288847E+00 ( 11.671eV) + 0.4160164E+00 ( 11.320eV) + 0.4108655E+00 ( 11.180eV) + 0.3997239E+00 ( 10.877eV) + 0.3841994E+00 ( 10.455eV) + 0.3591160E+00 ( 9.772eV) + 0.3573663E+00 ( 9.725eV) + 0.3376714E+00 ( 9.189eV) + 0.3280546E+00 ( 8.927eV) + 0.3164561E+00 ( 8.611eV) + 0.2976133E+00 ( 8.099eV) + 0.2974675E+00 ( 8.095eV) + 0.2833062E+00 ( 7.709eV) + 0.2780002E+00 ( 7.565eV) + 0.2526127E+00 ( 6.874eV) + 0.2271553E+00 ( 6.181eV) + 0.2055791E+00 ( 5.594eV) + 0.2021130E+00 ( 5.500eV) + 0.1884536E+00 ( 5.128eV) + 0.1728707E+00 ( 4.704eV) + 0.1590118E+00 ( 4.327eV) + 0.1359288E+00 ( 3.699eV) + -0.7319369E-01 ( -1.992eV) + -0.7769128E-01 ( -2.114eV) + -0.1289669E+00 ( -3.509eV) + -0.1513999E+00 ( -4.120eV) + -0.1521169E+00 ( -4.139eV) + -0.1760519E+00 ( -4.791eV) + -0.1818215E+00 ( -4.948eV) + -0.2468913E+00 ( -6.718eV) + -0.2517501E+00 ( -6.851eV) + -0.2812541E+00 ( -7.653eV) + -0.3036513E+00 ( -8.263eV) + -0.4065432E+00 ( -11.063eV) + + Total PSPW energy : -0.2088952731E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305736E+01 + main loop : 0.135957E+02 + epilogue : 0.371358E-01 + total : 0.166902E+02 + cputime/step: 0.161854E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103442E+00 0.123145E-02 + dot products : 0.279700E+01 0.332976E-01 + geodesic : 0.243443E+01 0.289813E-01 + ffm_dgemm : 0.446265E+00 0.531268E-02 + fmf_dgemm : 0.195194E+01 0.232374E-01 + m_diagonalize : 0.428817E-01 0.510497E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296006E+00 0.352388E-02 + local pseudopotentials : 0.622988E-03 0.741652E-05 + non-local pseudopotentials : 0.370658E+01 0.441259E-01 + hartree potentials : 0.138581E-01 0.164977E-03 + ion-ion interaction : 0.117978E+01 0.140450E-01 + structure factors : 0.104130E+00 0.123965E-02 + phase factors : 0.669956E-04 0.797567E-06 + masking and packing : 0.396941E+00 0.472549E-02 + queue fft : 0.390239E+01 0.464570E-01 + queue fft (serial) : 0.207967E+01 0.247580E-01 + queue fft (message passing): 0.149240E+01 0.177666E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995842589708 48.00000000000000 4.1574102915831190E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993766E+03 -0.12354E-05 0.10116E-03 + 20 -0.2088993789E+03 -0.17265E-07 0.99304E-07 + 30 -0.2088993790E+03 -0.35506E-09 0.13691E-08 + 40 -0.2088993790E+03 -0.22457E-09 0.12957E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993790E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259703116E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596438108E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260639169E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009565489E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483875785E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454768820E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211515918E+01 ( -0.87740E-01/electron) + V_Coul (planewave) : 0.9192876215E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803091153E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477161539E+00 + + orbital energies: + 0.6143144E+00 ( 16.716eV) + 0.5950373E+00 ( 16.192eV) + 0.5783215E+00 ( 15.737eV) + 0.5674865E+00 ( 15.442eV) + 0.5564259E+00 ( 15.141eV) + 0.5358937E+00 ( 14.583eV) + 0.5246478E+00 ( 14.277eV) + 0.5207678E+00 ( 14.171eV) + 0.4952832E+00 ( 13.477eV) + 0.4876881E+00 ( 13.271eV) + 0.4718539E+00 ( 12.840eV) + 0.4571044E+00 ( 12.439eV) + 0.4537475E+00 ( 12.347eV) + 0.4339778E+00 ( 11.809eV) + 0.4290449E+00 ( 11.675eV) + 0.4157979E+00 ( 11.315eV) + 0.4109093E+00 ( 11.181eV) + 0.3995071E+00 ( 10.871eV) + 0.3841120E+00 ( 10.452eV) + 0.3589974E+00 ( 9.769eV) + 0.3570374E+00 ( 9.716eV) + 0.3376031E+00 ( 9.187eV) + 0.3278664E+00 ( 8.922eV) + 0.3163483E+00 ( 8.608eV) + 0.2976413E+00 ( 8.099eV) + 0.2974663E+00 ( 8.095eV) + 0.2832929E+00 ( 7.709eV) + 0.2782150E+00 ( 7.571eV) + 0.2527540E+00 ( 6.878eV) + 0.2270950E+00 ( 6.180eV) + 0.2056688E+00 ( 5.597eV) + 0.2020698E+00 ( 5.499eV) + 0.1884289E+00 ( 5.127eV) + 0.1727472E+00 ( 4.701eV) + 0.1588433E+00 ( 4.322eV) + 0.1358973E+00 ( 3.698eV) + -0.7314958E-01 ( -1.991eV) + -0.7761076E-01 ( -2.112eV) + -0.1292504E+00 ( -3.517eV) + -0.1513352E+00 ( -4.118eV) + -0.1521160E+00 ( -4.139eV) + -0.1760735E+00 ( -4.791eV) + -0.1819120E+00 ( -4.950eV) + -0.2468511E+00 ( -6.717eV) + -0.2516745E+00 ( -6.848eV) + -0.2812975E+00 ( -7.655eV) + -0.3035494E+00 ( -8.260eV) + -0.4065582E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993790E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306080E+01 + main loop : 0.112456E+02 + epilogue : 0.371621E-01 + total : 0.143436E+02 + cputime/step: 0.154050E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.904701E-01 0.123932E-02 + dot products : 0.215843E+01 0.295676E-01 + geodesic : 0.192685E+01 0.263952E-01 + ffm_dgemm : 0.374643E+00 0.513209E-02 + fmf_dgemm : 0.155408E+01 0.212887E-01 + m_diagonalize : 0.366561E-01 0.502139E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257428E+00 0.352641E-02 + local pseudopotentials : 0.586987E-03 0.804091E-05 + non-local pseudopotentials : 0.292675E+01 0.400925E-01 + hartree potentials : 0.113122E-01 0.154962E-03 + ion-ion interaction : 0.117989E+01 0.161629E-01 + structure factors : 0.935264E-01 0.128118E-02 + phase factors : 0.770092E-04 0.105492E-05 + masking and packing : 0.322206E+00 0.441378E-02 + queue fft : 0.327139E+01 0.448136E-01 + queue fft (serial) : 0.179383E+01 0.245730E-01 + queue fft (message passing): 0.120273E+01 0.164758E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995893775846 48.00000000000001 4.1062241535883004E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.108 gamma= 92.729 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492954 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006410E+03 -0.81237E-06 0.62817E-04 + 20 -0.2089006425E+03 -0.97092E-08 0.51363E-07 + 30 -0.2089006425E+03 -0.90350E-09 0.51733E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006425E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259194210E+02 ( 0.47067E+00/electron) + hartree energy : 0.4595452252E+02 ( 0.95739E+00/electron) + exc-corr energy : -0.5260472053E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009620025E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483813923E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454588324E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211001800E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9190904504E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802866095E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477441021E+00 + + orbital energies: + 0.6143540E+00 ( 16.718eV) + 0.5947054E+00 ( 16.183eV) + 0.5786536E+00 ( 15.746eV) + 0.5675566E+00 ( 15.444eV) + 0.5562263E+00 ( 15.136eV) + 0.5354336E+00 ( 14.570eV) + 0.5245395E+00 ( 14.274eV) + 0.5206236E+00 ( 14.167eV) + 0.4952928E+00 ( 13.478eV) + 0.4877510E+00 ( 13.272eV) + 0.4718633E+00 ( 12.840eV) + 0.4569168E+00 ( 12.433eV) + 0.4538180E+00 ( 12.349eV) + 0.4339082E+00 ( 11.807eV) + 0.4292787E+00 ( 11.681eV) + 0.4155399E+00 ( 11.308eV) + 0.4108171E+00 ( 11.179eV) + 0.3994856E+00 ( 10.871eV) + 0.3840307E+00 ( 10.450eV) + 0.3589085E+00 ( 9.766eV) + 0.3568040E+00 ( 9.709eV) + 0.3375633E+00 ( 9.186eV) + 0.3278450E+00 ( 8.921eV) + 0.3161584E+00 ( 8.603eV) + 0.2974727E+00 ( 8.095eV) + 0.2974276E+00 ( 8.093eV) + 0.2831506E+00 ( 7.705eV) + 0.2784075E+00 ( 7.576eV) + 0.2528746E+00 ( 6.881eV) + 0.2272308E+00 ( 6.183eV) + 0.2057188E+00 ( 5.598eV) + 0.2019706E+00 ( 5.496eV) + 0.1883185E+00 ( 5.124eV) + 0.1726827E+00 ( 4.699eV) + 0.1585753E+00 ( 4.315eV) + 0.1357853E+00 ( 3.695eV) + -0.7315398E-01 ( -1.991eV) + -0.7758007E-01 ( -2.111eV) + -0.1294362E+00 ( -3.522eV) + -0.1513157E+00 ( -4.118eV) + -0.1521448E+00 ( -4.140eV) + -0.1761217E+00 ( -4.793eV) + -0.1819992E+00 ( -4.952eV) + -0.2468468E+00 ( -6.717eV) + -0.2516393E+00 ( -6.848eV) + -0.2813551E+00 ( -7.656eV) + -0.3035153E+00 ( -8.259eV) + -0.4066097E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006425E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305794E+01 + main loop : 0.949185E+01 + epilogue : 0.372970E-01 + total : 0.125871E+02 + cputime/step: 0.158197E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.747185E-01 0.124531E-02 + dot products : 0.190815E+01 0.318024E-01 + geodesic : 0.163972E+01 0.273287E-01 + ffm_dgemm : 0.317050E+00 0.528417E-02 + fmf_dgemm : 0.131323E+01 0.218872E-01 + m_diagonalize : 0.307488E-01 0.512481E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211543E+00 0.352572E-02 + local pseudopotentials : 0.618935E-03 0.103156E-04 + non-local pseudopotentials : 0.250856E+01 0.418094E-01 + hartree potentials : 0.950694E-02 0.158449E-03 + ion-ion interaction : 0.885169E+00 0.147528E-01 + structure factors : 0.756679E-01 0.126113E-02 + phase factors : 0.720024E-04 0.120004E-05 + masking and packing : 0.272649E+00 0.454415E-02 + queue fft : 0.277109E+01 0.461849E-01 + queue fft (serial) : 0.148082E+01 0.246803E-01 + queue fft (message passing): 0.105490E+01 0.175816E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995440976572 48.00000000000000 4.5590234279302422E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993854E+03 -0.78387E-06 0.56380E-04 + 20 -0.2088993868E+03 -0.90263E-08 0.48457E-07 + 30 -0.2088993868E+03 -0.81056E-09 0.45050E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993868E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259708117E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596344527E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260632939E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009575216E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483873349E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454749179E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211398136E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9192689054E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803082829E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477155669E+00 + + orbital energies: + 0.6143191E+00 ( 16.717eV) + 0.5950190E+00 ( 16.191eV) + 0.5783281E+00 ( 15.737eV) + 0.5674758E+00 ( 15.442eV) + 0.5564143E+00 ( 15.141eV) + 0.5358943E+00 ( 14.583eV) + 0.5246510E+00 ( 14.277eV) + 0.5207805E+00 ( 14.171eV) + 0.4952791E+00 ( 13.477eV) + 0.4876835E+00 ( 13.271eV) + 0.4718651E+00 ( 12.840eV) + 0.4570861E+00 ( 12.438eV) + 0.4537445E+00 ( 12.347eV) + 0.4339874E+00 ( 11.809eV) + 0.4290482E+00 ( 11.675eV) + 0.4157885E+00 ( 11.314eV) + 0.4109098E+00 ( 11.182eV) + 0.3995121E+00 ( 10.871eV) + 0.3841105E+00 ( 10.452eV) + 0.3590028E+00 ( 9.769eV) + 0.3570262E+00 ( 9.715eV) + 0.3376117E+00 ( 9.187eV) + 0.3278592E+00 ( 8.922eV) + 0.3163487E+00 ( 8.608eV) + 0.2976435E+00 ( 8.099eV) + 0.2974671E+00 ( 8.095eV) + 0.2833003E+00 ( 7.709eV) + 0.2782308E+00 ( 7.571eV) + 0.2527583E+00 ( 6.878eV) + 0.2270970E+00 ( 6.180eV) + 0.2056728E+00 ( 5.597eV) + 0.2020697E+00 ( 5.499eV) + 0.1884384E+00 ( 5.128eV) + 0.1727560E+00 ( 4.701eV) + 0.1588187E+00 ( 4.322eV) + 0.1359039E+00 ( 3.698eV) + -0.7314900E-01 ( -1.991eV) + -0.7760447E-01 ( -2.112eV) + -0.1292679E+00 ( -3.518eV) + -0.1513449E+00 ( -4.118eV) + -0.1521132E+00 ( -4.139eV) + -0.1760678E+00 ( -4.791eV) + -0.1819034E+00 ( -4.950eV) + -0.2468469E+00 ( -6.717eV) + -0.2516713E+00 ( -6.848eV) + -0.2813014E+00 ( -7.655eV) + -0.3035318E+00 ( -8.260eV) + -0.4065589E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993868E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306218E+01 + main loop : 0.959946E+01 + epilogue : 0.369561E-01 + total : 0.126986E+02 + cputime/step: 0.159991E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.742145E-01 0.123691E-02 + dot products : 0.193425E+01 0.322375E-01 + geodesic : 0.162880E+01 0.271467E-01 + ffm_dgemm : 0.324279E+00 0.540466E-02 + fmf_dgemm : 0.134700E+01 0.224500E-01 + m_diagonalize : 0.313125E-01 0.521874E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211712E+00 0.352854E-02 + local pseudopotentials : 0.602007E-03 0.100334E-04 + non-local pseudopotentials : 0.258481E+01 0.430802E-01 + hartree potentials : 0.952601E-02 0.158767E-03 + ion-ion interaction : 0.884763E+00 0.147461E-01 + structure factors : 0.770526E-01 0.128421E-02 + phase factors : 0.681877E-04 0.113646E-05 + masking and packing : 0.274178E+00 0.456964E-02 + queue fft : 0.276752E+01 0.461253E-01 + queue fft (serial) : 0.147961E+01 0.246602E-01 + queue fft (message passing): 0.104883E+01 0.174804E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994018E+03 -0.13940E-07 0.36435E-05 + 20 -0.2088994018E+03 -0.90957E-09 0.57692E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994018E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259715853E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596155260E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260619875E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009594634E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483868184E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454709562E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211154520E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9192310521E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803065440E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477145155E+00 + + orbital energies: + 0.6143283E+00 ( 16.717eV) + 0.5949810E+00 ( 16.190eV) + 0.5783411E+00 ( 15.738eV) + 0.5674530E+00 ( 15.441eV) + 0.5563906E+00 ( 15.140eV) + 0.5358952E+00 ( 14.583eV) + 0.5246572E+00 ( 14.277eV) + 0.5208059E+00 ( 14.172eV) + 0.4952711E+00 ( 13.477eV) + 0.4876742E+00 ( 13.270eV) + 0.4718871E+00 ( 12.841eV) + 0.4570485E+00 ( 12.437eV) + 0.4537384E+00 ( 12.347eV) + 0.4340063E+00 ( 11.810eV) + 0.4290546E+00 ( 11.675eV) + 0.4157697E+00 ( 11.314eV) + 0.4109108E+00 ( 11.182eV) + 0.3995220E+00 ( 10.872eV) + 0.3841072E+00 ( 10.452eV) + 0.3590132E+00 ( 9.769eV) + 0.3570035E+00 ( 9.715eV) + 0.3376289E+00 ( 9.187eV) + 0.3278445E+00 ( 8.921eV) + 0.3163493E+00 ( 8.608eV) + 0.2976483E+00 ( 8.099eV) + 0.2974680E+00 ( 8.095eV) + 0.2833147E+00 ( 7.709eV) + 0.2782625E+00 ( 7.572eV) + 0.2527665E+00 ( 6.878eV) + 0.2271011E+00 ( 6.180eV) + 0.2056810E+00 ( 5.597eV) + 0.2020697E+00 ( 5.499eV) + 0.1884569E+00 ( 5.128eV) + 0.1727732E+00 ( 4.701eV) + 0.1587689E+00 ( 4.320eV) + 0.1359169E+00 ( 3.699eV) + -0.7314851E-01 ( -1.990eV) + -0.7759167E-01 ( -2.111eV) + -0.1293035E+00 ( -3.519eV) + -0.1513642E+00 ( -4.119eV) + -0.1521077E+00 ( -4.139eV) + -0.1760571E+00 ( -4.791eV) + -0.1818864E+00 ( -4.949eV) + -0.2468395E+00 ( -6.717eV) + -0.2516650E+00 ( -6.848eV) + -0.2813089E+00 ( -7.655eV) + -0.3034967E+00 ( -8.259eV) + -0.4065607E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994018E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223838E+00 + main loop : 0.590741E+01 + epilogue : 0.378420E-01 + total : 0.616909E+01 + cputime/step: 0.155458E+00 ( 38 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.474162E-01 0.124780E-02 + dot products : 0.114260E+01 0.300685E-01 + geodesic : 0.105051E+01 0.276451E-01 + ffm_dgemm : 0.193562E+00 0.509374E-02 + fmf_dgemm : 0.805133E+00 0.211877E-01 + m_diagonalize : 0.189226E-01 0.497962E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.134082E+00 0.352847E-02 + local pseudopotentials : 0.585079E-03 0.153968E-04 + non-local pseudopotentials : 0.150093E+01 0.394983E-01 + hartree potentials : 0.582218E-02 0.153215E-03 + ion-ion interaction : 0.590369E+00 0.155360E-01 + structure factors : 0.478771E-01 0.125992E-02 + phase factors : 0.700951E-04 0.184461E-05 + masking and packing : 0.172265E+00 0.453328E-02 + queue fft : 0.170732E+01 0.449294E-01 + queue fft (serial) : 0.933552E+00 0.245672E-01 + queue fft (message passing): 0.631726E+00 0.166244E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:38 2011 <<< +warning: line search wanted E= -208.907297 found E= -208.895273 Giving up search, set alpha= 0.01 + + -------- + Step 137 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208566 5.24386846 3.33564381 + 2 Si 14.0000 4.11533869 5.44225337 7.50762310 + 3 Si 14.0000 1.09444992 9.73266971 4.38021392 + 4 Si 14.0000 4.08297443 0.95345212 6.46305299 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886397 7.61504263 8.96633049 + 7 Mg 12.0000 4.37856038 3.07107920 1.87693642 + 8 O 8.0000 1.00155361 8.18800496 1.87143271 + 9 O 8.0000 4.17587074 2.49811688 8.97183419 + 10 O 8.0000 3.57178531 6.66358615 4.34335884 + 11 O 8.0000 1.60563904 4.02253568 6.49990807 + 12 O 8.0000 1.60402499 4.40219644 0.47328198 + 13 O 8.0000 3.57339936 6.28392539 10.36998492 + 14 O 8.0000 1.71968719 1.35540641 2.72379185 + 15 O 8.0000 3.45773716 9.33071542 8.11947506 + 16 O 8.0000 4.50958885 10.30306960 3.95811288 + 17 O 8.0000 0.66783550 0.38305223 6.88515403 + 18 O 8.0000 -0.01918666 7.30356757 5.85517763 + 19 O 8.0000 5.19661101 3.38255426 4.98808928 + 20 H 1.0000 4.44220658 7.11781879 2.64174204 + 21 H 1.0000 0.73521777 3.56830304 8.20152487 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.089 gamma= 92.770 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.089 gamma= 92.770 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494809 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992265E+03 -0.34020E-07 0.56624E-05 + 20 -0.2088992266E+03 -0.53630E-09 0.20872E-08 + 30 -0.2088992266E+03 -0.26864E-09 0.15784E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992266E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259611676E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596177882E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260589207E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009579187E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483851404E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454713257E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211009300E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9192355764E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803024624E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477198141E+00 + + orbital energies: + 0.6143091E+00 ( 16.716eV) + 0.5949855E+00 ( 16.191eV) + 0.5783429E+00 ( 15.738eV) + 0.5674694E+00 ( 15.442eV) + 0.5564067E+00 ( 15.141eV) + 0.5359177E+00 ( 14.583eV) + 0.5246423E+00 ( 14.276eV) + 0.5207574E+00 ( 14.171eV) + 0.4952482E+00 ( 13.476eV) + 0.4876554E+00 ( 13.270eV) + 0.4718238E+00 ( 12.839eV) + 0.4570536E+00 ( 12.437eV) + 0.4537491E+00 ( 12.347eV) + 0.4339519E+00 ( 11.809eV) + 0.4290755E+00 ( 11.676eV) + 0.4157617E+00 ( 11.314eV) + 0.4109182E+00 ( 11.182eV) + 0.3994799E+00 ( 10.870eV) + 0.3840937E+00 ( 10.452eV) + 0.3589819E+00 ( 9.768eV) + 0.3569878E+00 ( 9.714eV) + 0.3376104E+00 ( 9.187eV) + 0.3278469E+00 ( 8.921eV) + 0.3163347E+00 ( 8.608eV) + 0.2976517E+00 ( 8.100eV) + 0.2974565E+00 ( 8.094eV) + 0.2832844E+00 ( 7.709eV) + 0.2782485E+00 ( 7.572eV) + 0.2527695E+00 ( 6.878eV) + 0.2270899E+00 ( 6.179eV) + 0.2056651E+00 ( 5.596eV) + 0.2020678E+00 ( 5.499eV) + 0.1884288E+00 ( 5.127eV) + 0.1727446E+00 ( 4.701eV) + 0.1588127E+00 ( 4.322eV) + 0.1358957E+00 ( 3.698eV) + -0.7314991E-01 ( -1.991eV) + -0.7760920E-01 ( -2.112eV) + -0.1293025E+00 ( -3.519eV) + -0.1513318E+00 ( -4.118eV) + -0.1521266E+00 ( -4.140eV) + -0.1760821E+00 ( -4.791eV) + -0.1819330E+00 ( -4.951eV) + -0.2468474E+00 ( -6.717eV) + -0.2516645E+00 ( -6.848eV) + -0.2813128E+00 ( -7.655eV) + -0.3035374E+00 ( -8.260eV) + -0.4065637E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992266E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00078 -0.00509 0.00977 ) + 2 Si ( -0.00078 0.00509 -0.00977 ) + 3 Si ( 0.00385 0.00645 -0.00638 ) + 4 Si ( -0.00385 -0.00645 0.00638 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01100 0.00266 -0.00068 ) + 7 Mg ( 0.01100 -0.00266 0.00068 ) + 8 O ( 0.01083 -0.00080 0.00850 ) + 9 O ( -0.01083 0.00080 -0.00850 ) + 10 O ( 0.01455 0.00225 -0.00130 ) + 11 O ( -0.01455 -0.00225 0.00130 ) + 12 O ( 0.01047 -0.01594 -0.01158 ) + 13 O ( -0.01047 0.01594 0.01158 ) + 14 O ( 0.00272 -0.00318 0.02128 ) + 15 O ( -0.00272 0.00318 -0.02128 ) + 16 O ( -0.04228 -0.02060 0.02529 ) + 17 O ( 0.04228 0.02060 -0.02529 ) + 18 O ( 0.01144 0.00541 -0.01794 ) + 19 O ( -0.01144 -0.00541 0.01794 ) + 20 H ( 0.00324 0.01060 -0.00498 ) + 21 H ( -0.00324 -0.01060 0.00498 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102040E+00 + |F|/nion = 0.485904E-02 + max|Fatom|= 0.533994E-01 ( 2.746eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04777 0.03291 -0.03168 ) + ( 0.04823 0.02063 -0.02527 ) + ( -0.02672 -0.01989 0.07737 ) + =================================================== + |S| = 0.12189E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04194 + dE/db = 0.02031 + dE/dc = 0.08080 + dE/dalpha = 0.26325 + dE/dbeta = 0.21720 + dE/dgamma = -0.33096 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304723E+01 + main loop : 0.133771E+02 + epilogue : 0.389850E-01 + total : 0.164633E+02 + cputime/step: 0.247724E+00 ( 54 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.940657E-01 0.174196E-02 + dot products : 0.204261E+01 0.378261E-01 + geodesic : 0.145985E+01 0.270343E-01 + ffm_dgemm : 0.256586E+00 0.475159E-02 + fmf_dgemm : 0.110252E+01 0.204171E-01 + m_diagonalize : 0.252645E-01 0.467861E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190534E+00 0.352841E-02 + local pseudopotentials : 0.446343E-02 0.826562E-04 + non-local pseudopotentials : 0.276290E+01 0.511649E-01 + hartree potentials : 0.849819E-02 0.157374E-03 + ion-ion interaction : 0.182994E+01 0.338877E-01 + structure factors : 0.895982E-01 0.165923E-02 + phase factors : 0.720024E-04 0.133338E-05 + masking and packing : 0.262579E+00 0.486258E-02 + queue fft : 0.249833E+01 0.462654E-01 + queue fft (serial) : 0.133760E+01 0.247704E-01 + queue fft (message passing): 0.945811E+00 0.175150E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:54 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 137 -208.89922656 7.5D-03 0.30659 0.10821 0.00020 0.00156 11138.9 + ok ok + + Forcing step in negative mode 1 eval=-1.8D+03 grad= 2.7D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.46 + Restricting overall step due to uphill motion. alpha= 0.23 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987444951523 48.00000000000000 1.2555048477480568E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.310 0.859 > + a2=< -0.083 10.952 0.042 > + a3=< -1.293 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.952 c= 10.043 + alpha= 89.681 beta= 89.933 gamma= 93.084 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511607 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956060E+03 -0.12518E-04 0.14671E-02 + 20 -0.2088956292E+03 -0.17063E-06 0.96559E-06 + 30 -0.2088956295E+03 -0.37329E-08 0.12682E-07 + 40 -0.2088956295E+03 -0.72505E-09 0.84458E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088956295E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261570211E+02 ( 0.47116E+00/electron) + hartree energy : 0.4601685194E+02 ( 0.95868E+00/electron) + exc-corr energy : -0.5261567987E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009221012E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1484207917E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455851671E+03 ( -0.30330E+01/electron) + V_nl (planewave) : -0.4210325020E+01 ( -0.87715E-01/electron) + V_Coul (planewave) : 0.9203370387E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6804330134E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8476244343E+00 + + orbital energies: + 0.6143670E+00 ( 16.718eV) + 0.5962517E+00 ( 16.225eV) + 0.5777808E+00 ( 15.722eV) + 0.5678039E+00 ( 15.451eV) + 0.5567875E+00 ( 15.151eV) + 0.5355196E+00 ( 14.572eV) + 0.5248879E+00 ( 14.283eV) + 0.5210548E+00 ( 14.179eV) + 0.4959612E+00 ( 13.496eV) + 0.4883489E+00 ( 13.289eV) + 0.4728228E+00 ( 12.866eV) + 0.4583683E+00 ( 12.473eV) + 0.4536934E+00 ( 12.346eV) + 0.4345052E+00 ( 11.824eV) + 0.4283552E+00 ( 11.656eV) + 0.4165665E+00 ( 11.335eV) + 0.4106873E+00 ( 11.175eV) + 0.4001138E+00 ( 10.888eV) + 0.3845045E+00 ( 10.463eV) + 0.3593577E+00 ( 9.779eV) + 0.3581403E+00 ( 9.746eV) + 0.3375709E+00 ( 9.186eV) + 0.3283009E+00 ( 8.934eV) + 0.3167653E+00 ( 8.620eV) + 0.2976131E+00 ( 8.099eV) + 0.2974193E+00 ( 8.093eV) + 0.2834187E+00 ( 7.712eV) + 0.2774262E+00 ( 7.549eV) + 0.2523108E+00 ( 6.866eV) + 0.2271939E+00 ( 6.182eV) + 0.2056546E+00 ( 5.596eV) + 0.2021423E+00 ( 5.501eV) + 0.1884338E+00 ( 5.128eV) + 0.1728460E+00 ( 4.703eV) + 0.1594921E+00 ( 4.340eV) + 0.1359016E+00 ( 3.698eV) + -0.7319560E-01 ( -1.992eV) + -0.7775773E-01 ( -2.116eV) + -0.1281353E+00 ( -3.487eV) + -0.1514920E+00 ( -4.122eV) + -0.1520172E+00 ( -4.137eV) + -0.1759660E+00 ( -4.788eV) + -0.1815532E+00 ( -4.940eV) + -0.2469741E+00 ( -6.721eV) + -0.2519577E+00 ( -6.856eV) + -0.2810543E+00 ( -7.648eV) + -0.3039132E+00 ( -8.270eV) + -0.4065006E+00 ( -11.062eV) + + Total PSPW energy : -0.2088956295E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306275E+01 + main loop : 0.125890E+02 + epilogue : 0.367749E-01 + total : 0.156885E+02 + cputime/step: 0.161397E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.967009E-01 0.123976E-02 + dot products : 0.250465E+01 0.321109E-01 + geodesic : 0.221929E+01 0.284525E-01 + ffm_dgemm : 0.417154E+00 0.534813E-02 + fmf_dgemm : 0.175708E+01 0.225267E-01 + m_diagonalize : 0.409214E-01 0.524634E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274963E+00 0.352517E-02 + local pseudopotentials : 0.561953E-03 0.720452E-05 + non-local pseudopotentials : 0.332349E+01 0.426089E-01 + hartree potentials : 0.128396E-01 0.164610E-03 + ion-ion interaction : 0.118094E+01 0.151403E-01 + structure factors : 0.100713E+00 0.129119E-02 + phase factors : 0.641346E-04 0.822238E-06 + masking and packing : 0.353926E+00 0.453752E-02 + queue fft : 0.364428E+01 0.467215E-01 + queue fft (serial) : 0.194064E+01 0.248800E-01 + queue fft (message passing): 0.139127E+01 0.178368E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:10 2011 <<< + Line search: + step= 0.23 grad=-1.5D-02 hess= 1.4D-01 energy= -208.895630 mode=bracket + new step= 0.06 predicted energy= -208.899658 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.283 0.847 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.050 gamma= 92.848 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498632 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967156E+03 -0.69582E-05 0.84498E-03 + 20 -0.2088967288E+03 -0.98764E-07 0.54837E-06 + 30 -0.2088967290E+03 -0.23367E-08 0.75936E-08 + 40 -0.2088967290E+03 -0.98326E-09 0.23583E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967290E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260141645E+02 ( 0.47086E+00/electron) + hartree energy : 0.4597392008E+02 ( 0.95779E+00/electron) + exc-corr energy : -0.5260804199E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009492992E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483913368E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454945482E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4210096519E+01 ( -0.87710E-01/electron) + V_Coul (planewave) : 0.9194784016E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803311580E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476904586E+00 + + orbital energies: + 0.6142707E+00 ( 16.715eV) + 0.5952762E+00 ( 16.198eV) + 0.5781591E+00 ( 15.733eV) + 0.5673724E+00 ( 15.439eV) + 0.5564962E+00 ( 15.143eV) + 0.5360146E+00 ( 14.586eV) + 0.5248421E+00 ( 14.282eV) + 0.5208910E+00 ( 14.174eV) + 0.4954432E+00 ( 13.482eV) + 0.4877682E+00 ( 13.273eV) + 0.4721076E+00 ( 12.847eV) + 0.4574096E+00 ( 12.447eV) + 0.4537540E+00 ( 12.347eV) + 0.4341154E+00 ( 11.813eV) + 0.4289337E+00 ( 11.672eV) + 0.4159834E+00 ( 11.320eV) + 0.4108706E+00 ( 11.180eV) + 0.3996472E+00 ( 10.875eV) + 0.3841686E+00 ( 10.454eV) + 0.3591424E+00 ( 9.773eV) + 0.3572961E+00 ( 9.723eV) + 0.3376870E+00 ( 9.189eV) + 0.3278846E+00 ( 8.922eV) + 0.3164481E+00 ( 8.611eV) + 0.2976356E+00 ( 8.099eV) + 0.2974575E+00 ( 8.094eV) + 0.2833103E+00 ( 7.709eV) + 0.2780674E+00 ( 7.567eV) + 0.2526462E+00 ( 6.875eV) + 0.2271566E+00 ( 6.181eV) + 0.2055577E+00 ( 5.594eV) + 0.2021235E+00 ( 5.500eV) + 0.1884090E+00 ( 5.127eV) + 0.1728239E+00 ( 4.703eV) + 0.1589302E+00 ( 4.325eV) + 0.1359086E+00 ( 3.698eV) + -0.7315028E-01 ( -1.991eV) + -0.7764437E-01 ( -2.113eV) + -0.1290091E+00 ( -3.511eV) + -0.1513802E+00 ( -4.119eV) + -0.1521154E+00 ( -4.139eV) + -0.1760700E+00 ( -4.791eV) + -0.1818571E+00 ( -4.949eV) + -0.2468680E+00 ( -6.718eV) + -0.2517327E+00 ( -6.850eV) + -0.2812592E+00 ( -7.654eV) + -0.3036479E+00 ( -8.263eV) + -0.4065657E+00 ( -11.063eV) + + Total PSPW energy : -0.2088967290E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305887E+01 + main loop : 0.115223E+02 + epilogue : 0.369720E-01 + total : 0.146182E+02 + cputime/step: 0.157840E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.906558E-01 0.124186E-02 + dot products : 0.228677E+01 0.313256E-01 + geodesic : 0.210928E+01 0.288942E-01 + ffm_dgemm : 0.388741E+00 0.532522E-02 + fmf_dgemm : 0.159688E+01 0.218751E-01 + m_diagonalize : 0.380242E-01 0.520879E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257468E+00 0.352697E-02 + local pseudopotentials : 0.573874E-03 0.786128E-05 + non-local pseudopotentials : 0.296272E+01 0.405852E-01 + hartree potentials : 0.114725E-01 0.157157E-03 + ion-ion interaction : 0.118038E+01 0.161696E-01 + structure factors : 0.956838E-01 0.131074E-02 + phase factors : 0.610352E-04 0.836098E-06 + masking and packing : 0.327398E+00 0.448490E-02 + queue fft : 0.330355E+01 0.452540E-01 + queue fft (serial) : 0.179873E+01 0.246402E-01 + queue fft (message passing): 0.123003E+01 0.168497E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995850594682 48.00000000000000 4.1494053178325885E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.079 gamma= 92.790 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495745 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944124E+03 -0.38899E-06 0.50532E-04 + 20 -0.2088944132E+03 -0.57294E-08 0.27414E-07 + 30 -0.2088944132E+03 -0.81724E-09 0.25215E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944132E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259802143E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596092166E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260560824E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009557769E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483753936E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454653120E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204031267E+01 ( -0.87584E-01/electron) + V_Coul (planewave) : 0.9192184332E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802987219E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476969740E+00 + + orbital energies: + 0.6142252E+00 ( 16.714eV) + 0.5950024E+00 ( 16.191eV) + 0.5782665E+00 ( 15.736eV) + 0.5675347E+00 ( 15.444eV) + 0.5564270E+00 ( 15.141eV) + 0.5361438E+00 ( 14.589eV) + 0.5248258E+00 ( 14.281eV) + 0.5208386E+00 ( 14.173eV) + 0.4953045E+00 ( 13.478eV) + 0.4876102E+00 ( 13.269eV) + 0.4719766E+00 ( 12.843eV) + 0.4571953E+00 ( 12.441eV) + 0.4537569E+00 ( 12.347eV) + 0.4340267E+00 ( 11.811eV) + 0.4290408E+00 ( 11.675eV) + 0.4158183E+00 ( 11.315eV) + 0.4108923E+00 ( 11.181eV) + 0.3995230E+00 ( 10.872eV) + 0.3841146E+00 ( 10.452eV) + 0.3590863E+00 ( 9.771eV) + 0.3570962E+00 ( 9.717eV) + 0.3377207E+00 ( 9.190eV) + 0.3277966E+00 ( 8.920eV) + 0.3163871E+00 ( 8.609eV) + 0.2977015E+00 ( 8.101eV) + 0.2974587E+00 ( 8.094eV) + 0.2832914E+00 ( 7.709eV) + 0.2782113E+00 ( 7.571eV) + 0.2527075E+00 ( 6.877eV) + 0.2271386E+00 ( 6.181eV) + 0.2056366E+00 ( 5.596eV) + 0.2021351E+00 ( 5.500eV) + 0.1883957E+00 ( 5.127eV) + 0.1728283E+00 ( 4.703eV) + 0.1588137E+00 ( 4.322eV) + 0.1358995E+00 ( 3.698eV) + -0.7317820E-01 ( -1.991eV) + -0.7764994E-01 ( -2.113eV) + -0.1292561E+00 ( -3.517eV) + -0.1513862E+00 ( -4.119eV) + -0.1521702E+00 ( -4.141eV) + -0.1761203E+00 ( -4.793eV) + -0.1819510E+00 ( -4.951eV) + -0.2468794E+00 ( -6.718eV) + -0.2517030E+00 ( -6.849eV) + -0.2813240E+00 ( -7.655eV) + -0.3036017E+00 ( -8.261eV) + -0.4065974E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944132E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305832E+01 + main loop : 0.916974E+01 + epilogue : 0.376701E-01 + total : 0.122657E+02 + cputime/step: 0.158099E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.716562E-01 0.123545E-02 + dot products : 0.177187E+01 0.305495E-01 + geodesic : 0.158406E+01 0.273114E-01 + ffm_dgemm : 0.305734E+00 0.527128E-02 + fmf_dgemm : 0.132719E+01 0.228825E-01 + m_diagonalize : 0.298338E-01 0.514376E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204394E+00 0.352403E-02 + local pseudopotentials : 0.607967E-03 0.104822E-04 + non-local pseudopotentials : 0.242740E+01 0.418517E-01 + hartree potentials : 0.929308E-02 0.160226E-03 + ion-ion interaction : 0.885341E+00 0.152645E-01 + structure factors : 0.724401E-01 0.124897E-02 + phase factors : 0.629425E-04 0.108522E-05 + masking and packing : 0.270489E+00 0.466361E-02 + queue fft : 0.265266E+01 0.457356E-01 + queue fft (serial) : 0.143211E+01 0.246915E-01 + queue fft (message passing): 0.997803E+00 0.172035E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.098 gamma= 92.751 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493886 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066958E+03 -0.62427E-06 0.40411E-04 + 20 -0.2089066970E+03 -0.72045E-08 0.30161E-07 + 30 -0.2089066970E+03 -0.70493E-09 0.38060E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066970E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259330313E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596456892E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260670120E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009600517E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484000469E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454845250E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220034992E+01 ( -0.87917E-01/electron) + V_Coul (planewave) : 0.9192913785E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803132168E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477540702E+00 + + orbital energies: + 0.6142682E+00 ( 16.715eV) + 0.5948420E+00 ( 16.187eV) + 0.5784687E+00 ( 15.741eV) + 0.5674273E+00 ( 15.441eV) + 0.5562409E+00 ( 15.136eV) + 0.5354671E+00 ( 14.571eV) + 0.5244903E+00 ( 14.272eV) + 0.5206685E+00 ( 14.168eV) + 0.4951820E+00 ( 13.475eV) + 0.4877407E+00 ( 13.272eV) + 0.4718718E+00 ( 12.840eV) + 0.4569869E+00 ( 12.435eV) + 0.4537206E+00 ( 12.346eV) + 0.4338779E+00 ( 11.807eV) + 0.4292264E+00 ( 11.680eV) + 0.4156308E+00 ( 11.310eV) + 0.4108488E+00 ( 11.180eV) + 0.3994825E+00 ( 10.871eV) + 0.3840778E+00 ( 10.451eV) + 0.3589235E+00 ( 9.767eV) + 0.3569029E+00 ( 9.712eV) + 0.3375359E+00 ( 9.185eV) + 0.3278549E+00 ( 8.921eV) + 0.3162233E+00 ( 8.605eV) + 0.2974520E+00 ( 8.094eV) + 0.2974240E+00 ( 8.093eV) + 0.2831905E+00 ( 7.706eV) + 0.2783591E+00 ( 7.575eV) + 0.2528621E+00 ( 6.881eV) + 0.2270773E+00 ( 6.179eV) + 0.2056805E+00 ( 5.597eV) + 0.2019843E+00 ( 5.496eV) + 0.1883525E+00 ( 5.125eV) + 0.1727307E+00 ( 4.700eV) + 0.1586899E+00 ( 4.318eV) + 0.1358306E+00 ( 3.696eV) + -0.7308639E-01 ( -1.989eV) + -0.7753027E-01 ( -2.110eV) + -0.1293166E+00 ( -3.519eV) + -0.1512574E+00 ( -4.116eV) + -0.1520659E+00 ( -4.138eV) + -0.1760641E+00 ( -4.791eV) + -0.1819245E+00 ( -4.950eV) + -0.2467834E+00 ( -6.715eV) + -0.2515848E+00 ( -6.846eV) + -0.2812851E+00 ( -7.654eV) + -0.3034927E+00 ( -8.259eV) + -0.4065506E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066970E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304602E+01 + main loop : 0.950768E+01 + epilogue : 0.389452E-01 + total : 0.125927E+02 + cputime/step: 0.161147E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.738623E-01 0.125190E-02 + dot products : 0.195758E+01 0.331794E-01 + geodesic : 0.174146E+01 0.295163E-01 + ffm_dgemm : 0.317599E+00 0.538304E-02 + fmf_dgemm : 0.130364E+01 0.220955E-01 + m_diagonalize : 0.308149E-01 0.522286E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207997E+00 0.352537E-02 + local pseudopotentials : 0.585079E-03 0.991660E-05 + non-local pseudopotentials : 0.246560E+01 0.417898E-01 + hartree potentials : 0.988650E-02 0.167568E-03 + ion-ion interaction : 0.884788E+00 0.149964E-01 + structure factors : 0.758386E-01 0.128540E-02 + phase factors : 0.629425E-04 0.106682E-05 + masking and packing : 0.270761E+00 0.458918E-02 + queue fft : 0.271622E+01 0.460376E-01 + queue fft (serial) : 0.146194E+01 0.247786E-01 + queue fft (message passing): 0.101817E+01 0.172571E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995906977996 48.00000000000000 4.0930220038148946E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.267 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.118 gamma= 92.712 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492079 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089004745E+03 -0.27682E-06 0.27614E-04 + 20 -0.2089004750E+03 -0.40191E-08 0.20291E-07 + 30 -0.2089004750E+03 -0.76713E-09 0.13908E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089004750E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259122053E+02 ( 0.47065E+00/electron) + hartree energy : 0.4595116179E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5260417970E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009642914E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483788197E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454515412E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4210444040E+01 ( -0.87718E-01/electron) + V_Coul (planewave) : 0.9190232357E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6802793741E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477463254E+00 + + orbital energies: + 0.6143563E+00 ( 16.718eV) + 0.5946398E+00 ( 16.181eV) + 0.5786860E+00 ( 15.747eV) + 0.5675347E+00 ( 15.444eV) + 0.5562074E+00 ( 15.135eV) + 0.5354682E+00 ( 14.571eV) + 0.5245414E+00 ( 14.274eV) + 0.5206181E+00 ( 14.167eV) + 0.4952540E+00 ( 13.477eV) + 0.4877144E+00 ( 13.271eV) + 0.4718330E+00 ( 12.839eV) + 0.4568502E+00 ( 12.432eV) + 0.4538187E+00 ( 12.349eV) + 0.4338837E+00 ( 11.807eV) + 0.4293214E+00 ( 11.683eV) + 0.4155012E+00 ( 11.306eV) + 0.4108329E+00 ( 11.179eV) + 0.3994562E+00 ( 10.870eV) + 0.3840084E+00 ( 10.449eV) + 0.3588968E+00 ( 9.766eV) + 0.3567439E+00 ( 9.708eV) + 0.3375764E+00 ( 9.186eV) + 0.3278257E+00 ( 8.921eV) + 0.3161446E+00 ( 8.603eV) + 0.2974612E+00 ( 8.094eV) + 0.2974458E+00 ( 8.094eV) + 0.2831428E+00 ( 7.705eV) + 0.2784575E+00 ( 7.577eV) + 0.2529000E+00 ( 6.882eV) + 0.2272304E+00 ( 6.183eV) + 0.2057182E+00 ( 5.598eV) + 0.2019728E+00 ( 5.496eV) + 0.1883214E+00 ( 5.125eV) + 0.1726874E+00 ( 4.699eV) + 0.1585382E+00 ( 4.314eV) + 0.1357915E+00 ( 3.695eV) + -0.7315074E-01 ( -1.991eV) + -0.7757348E-01 ( -2.111eV) + -0.1295041E+00 ( -3.524eV) + -0.1513057E+00 ( -4.117eV) + -0.1521504E+00 ( -4.140eV) + -0.1761290E+00 ( -4.793eV) + -0.1820189E+00 ( -4.953eV) + -0.2468411E+00 ( -6.717eV) + -0.2516216E+00 ( -6.847eV) + -0.2813702E+00 ( -7.657eV) + -0.3034922E+00 ( -8.259eV) + -0.4066132E+00 ( -11.065eV) + + Total PSPW energy : -0.2089004750E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306317E+01 + main loop : 0.924917E+01 + epilogue : 0.365829E-01 + total : 0.123489E+02 + cputime/step: 0.165164E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.700581E-01 0.125104E-02 + dot products : 0.194488E+01 0.347299E-01 + geodesic : 0.151660E+01 0.270822E-01 + ffm_dgemm : 0.302020E+00 0.539321E-02 + fmf_dgemm : 0.124899E+01 0.223034E-01 + m_diagonalize : 0.288856E-01 0.515814E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197373E+00 0.352452E-02 + local pseudopotentials : 0.591040E-03 0.105543E-04 + non-local pseudopotentials : 0.256955E+01 0.458849E-01 + hartree potentials : 0.872803E-02 0.155858E-03 + ion-ion interaction : 0.884632E+00 0.157970E-01 + structure factors : 0.755894E-01 0.134981E-02 + phase factors : 0.648499E-04 0.115803E-05 + masking and packing : 0.262828E+00 0.469335E-02 + queue fft : 0.263062E+01 0.469753E-01 + queue fft (serial) : 0.138884E+01 0.248007E-01 + queue fft (message passing): 0.101556E+01 0.181349E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:02 2011 <<< +warning: line search wanted E= -208.899658 found E= -208.896729 Flipped sign to alpha=-0.01 + + -------- + Step 138 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209367 5.24446019 3.33531572 + 2 Si 14.0000 4.11546020 5.44386967 7.50693281 + 3 Si 14.0000 1.09440745 9.73325561 4.37998468 + 4 Si 14.0000 4.08314641 0.95507425 6.46226386 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79884518 7.61571176 8.96601226 + 7 Mg 12.0000 4.37870869 3.07261810 1.87623628 + 8 O 8.0000 1.00174345 8.18878843 1.87101002 + 9 O 8.0000 4.17581042 2.49954143 8.97123852 + 10 O 8.0000 3.57172401 6.66478707 4.34297552 + 11 O 8.0000 1.60582986 4.02354279 6.49927301 + 12 O 8.0000 1.60381414 4.40252860 0.47325939 + 13 O 8.0000 3.57373972 6.28580126 10.36898914 + 14 O 8.0000 1.71977135 1.35604569 2.72338872 + 15 O 8.0000 3.45778252 9.33228418 8.11885981 + 16 O 8.0000 4.50995172 10.30496221 3.95724130 + 17 O 8.0000 0.66760215 0.38336765 6.88500723 + 18 O 8.0000 -0.01937580 7.30369443 5.85521063 + 19 O 8.0000 5.19692966 3.38463543 4.98703791 + 20 H 1.0000 4.44256137 7.11952716 2.64125124 + 21 H 1.0000 0.73499250 3.56880270 8.20099729 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.098 gamma= 92.751 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.098 gamma= 92.751 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493886 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066964E+03 -0.32808E-06 0.28172E-04 + 20 -0.2089066970E+03 -0.43611E-08 0.24372E-07 + 30 -0.2089066970E+03 -0.97189E-09 0.15106E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066970E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259330600E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596457174E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260670215E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009600517E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484000500E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454845326E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220032231E+01 ( -0.87917E-01/electron) + V_Coul (planewave) : 0.9192914349E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803132259E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477540539E+00 + + orbital energies: + 0.6142683E+00 ( 16.715eV) + 0.5948419E+00 ( 16.187eV) + 0.5784687E+00 ( 15.741eV) + 0.5674273E+00 ( 15.441eV) + 0.5562411E+00 ( 15.136eV) + 0.5354670E+00 ( 14.571eV) + 0.5244904E+00 ( 14.272eV) + 0.5206684E+00 ( 14.168eV) + 0.4951821E+00 ( 13.475eV) + 0.4877408E+00 ( 13.272eV) + 0.4718720E+00 ( 12.840eV) + 0.4569870E+00 ( 12.435eV) + 0.4537204E+00 ( 12.346eV) + 0.4338780E+00 ( 11.807eV) + 0.4292265E+00 ( 11.680eV) + 0.4156305E+00 ( 11.310eV) + 0.4108487E+00 ( 11.180eV) + 0.3994824E+00 ( 10.871eV) + 0.3840777E+00 ( 10.451eV) + 0.3589238E+00 ( 9.767eV) + 0.3569027E+00 ( 9.712eV) + 0.3375359E+00 ( 9.185eV) + 0.3278551E+00 ( 8.921eV) + 0.3162230E+00 ( 8.605eV) + 0.2974520E+00 ( 8.094eV) + 0.2974241E+00 ( 8.093eV) + 0.2831908E+00 ( 7.706eV) + 0.2783591E+00 ( 7.575eV) + 0.2528620E+00 ( 6.881eV) + 0.2270773E+00 ( 6.179eV) + 0.2056805E+00 ( 5.597eV) + 0.2019843E+00 ( 5.496eV) + 0.1883525E+00 ( 5.125eV) + 0.1727311E+00 ( 4.700eV) + 0.1586901E+00 ( 4.318eV) + 0.1358308E+00 ( 3.696eV) + -0.7308646E-01 ( -1.989eV) + -0.7753027E-01 ( -2.110eV) + -0.1293167E+00 ( -3.519eV) + -0.1512575E+00 ( -4.116eV) + -0.1520660E+00 ( -4.138eV) + -0.1760639E+00 ( -4.791eV) + -0.1819243E+00 ( -4.950eV) + -0.2467837E+00 ( -6.715eV) + -0.2515847E+00 ( -6.846eV) + -0.2812850E+00 ( -7.654eV) + -0.3034926E+00 ( -8.259eV) + -0.4065504E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066970E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00063 -0.00518 0.00991 ) + 2 Si ( -0.00063 0.00518 -0.00991 ) + 3 Si ( 0.00233 0.00557 -0.00570 ) + 4 Si ( -0.00233 -0.00557 0.00570 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01090 0.00280 -0.00068 ) + 7 Mg ( 0.01090 -0.00280 0.00068 ) + 8 O ( 0.01628 0.00214 0.00595 ) + 9 O ( -0.01628 -0.00214 -0.00595 ) + 10 O ( 0.00794 -0.00104 0.00179 ) + 11 O ( -0.00794 0.00104 -0.00179 ) + 12 O ( 0.00234 -0.02048 -0.00771 ) + 13 O ( -0.00234 0.02048 0.00771 ) + 14 O ( 0.00324 -0.00265 0.02105 ) + 15 O ( -0.00324 0.00265 -0.02105 ) + 16 O ( -0.04074 -0.02001 0.02464 ) + 17 O ( 0.04074 0.02001 -0.02464 ) + 18 O ( 0.00827 0.00363 -0.01656 ) + 19 O ( -0.00827 -0.00363 0.01656 ) + 20 H ( 0.00351 0.01079 -0.00518 ) + 21 H ( -0.00351 -0.01079 0.00518 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981508E-01 + |F|/nion = 0.467385E-02 + max|Fatom|= 0.516403E-01 ( 2.655eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04687 0.03275 -0.03121 ) + ( 0.04809 0.02084 -0.02486 ) + ( -0.02605 -0.01951 0.07774 ) + =================================================== + |S| = 0.12129E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04115 + dE/db = 0.02052 + dE/dc = 0.08111 + dE/dalpha = 0.25887 + dE/dbeta = 0.21200 + dE/dgamma = -0.32970 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304416E+01 + main loop : 0.141025E+02 + epilogue : 0.373061E-01 + total : 0.171840E+02 + cputime/step: 0.251830E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.977428E-01 0.174541E-02 + dot products : 0.230174E+01 0.411025E-01 + geodesic : 0.167819E+01 0.299677E-01 + ffm_dgemm : 0.305531E+00 0.545590E-02 + fmf_dgemm : 0.122674E+01 0.219060E-01 + m_diagonalize : 0.292494E-01 0.522311E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197446E+00 0.352583E-02 + local pseudopotentials : 0.435281E-02 0.777287E-04 + non-local pseudopotentials : 0.292145E+01 0.521688E-01 + hartree potentials : 0.931907E-02 0.166412E-03 + ion-ion interaction : 0.182994E+01 0.326775E-01 + structure factors : 0.932121E-01 0.166450E-02 + phase factors : 0.610352E-04 0.108991E-05 + masking and packing : 0.283444E+00 0.506150E-02 + queue fft : 0.265555E+01 0.474206E-01 + queue fft (serial) : 0.139793E+01 0.249630E-01 + queue fft (message passing): 0.102238E+01 0.182567E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 138 -208.90669700 -7.5D-03 0.29807 0.10505 0.00029 0.00219 11223.6 + ok + + Forcing step in negative mode 1 eval=-1.2D+03 grad=-1.0D-01 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.47 + Restricting overall step due to uphill motion. alpha= 0.42 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970497298660 47.99999999999999 2.9502701340078374E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.335 0.871 > + a2=< -0.084 10.950 0.043 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.615 b= 10.950 c= 10.042 + alpha= 89.666 beta= 89.809 gamma= 93.306 + omega= 726.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62526662 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088963187E+03 -0.42044E-04 0.48522E-02 + 20 -0.2088963978E+03 -0.61036E-06 0.33061E-05 + 30 -0.2088963991E+03 -0.13934E-07 0.49682E-07 + 40 -0.2088963991E+03 -0.77804E-09 0.44205E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963991E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262948809E+02 ( 0.47145E+00/electron) + hartree energy : 0.4606399943E+02 ( 0.95967E+00/electron) + exc-corr energy : -0.5262349538E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2008921325E+03 ( -0.95663E+01/ion) + + kinetic (planewave) : 0.1484548179E+03 ( 0.30928E+01/electron) + V_local (planewave) : -0.1456865141E+03 ( -0.30351E+01/electron) + V_nl (planewave) : -0.4213074432E+01 ( -0.87772E-01/electron) + V_Coul (planewave) : 0.9212799886E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6805374014E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8475664959E+00 + + orbital energies: + 0.6145300E+00 ( 16.722eV) + 0.5972994E+00 ( 16.253eV) + 0.5770617E+00 ( 15.703eV) + 0.5682074E+00 ( 15.462eV) + 0.5573650E+00 ( 15.167eV) + 0.5352585E+00 ( 14.565eV) + 0.5249690E+00 ( 14.285eV) + 0.5213885E+00 ( 14.188eV) + 0.4963756E+00 ( 13.507eV) + 0.4889688E+00 ( 13.306eV) + 0.4734764E+00 ( 12.884eV) + 0.4592935E+00 ( 12.498eV) + 0.4535766E+00 ( 12.343eV) + 0.4347058E+00 ( 11.829eV) + 0.4277545E+00 ( 11.640eV) + 0.4173020E+00 ( 11.355eV) + 0.4106220E+00 ( 11.174eV) + 0.4003125E+00 ( 10.893eV) + 0.3848232E+00 ( 10.472eV) + 0.3595244E+00 ( 9.783eV) + 0.3589793E+00 ( 9.768eV) + 0.3372880E+00 ( 9.178eV) + 0.3286305E+00 ( 8.943eV) + 0.3168940E+00 ( 8.623eV) + 0.2977252E+00 ( 8.102eV) + 0.2972890E+00 ( 8.090eV) + 0.2834943E+00 ( 7.714eV) + 0.2769359E+00 ( 7.536eV) + 0.2520646E+00 ( 6.859eV) + 0.2272587E+00 ( 6.184eV) + 0.2055906E+00 ( 5.594eV) + 0.2021454E+00 ( 5.501eV) + 0.1885421E+00 ( 5.131eV) + 0.1728690E+00 ( 4.704eV) + 0.1599522E+00 ( 4.353eV) + 0.1359358E+00 ( 3.699eV) + -0.7322232E-01 ( -1.992eV) + -0.7780722E-01 ( -2.117eV) + -0.1272938E+00 ( -3.464eV) + -0.1515773E+00 ( -4.125eV) + -0.1519326E+00 ( -4.134eV) + -0.1758717E+00 ( -4.786eV) + -0.1812631E+00 ( -4.932eV) + -0.2470926E+00 ( -6.724eV) + -0.2521049E+00 ( -6.860eV) + -0.2808527E+00 ( -7.642eV) + -0.3042030E+00 ( -8.278eV) + -0.4064441E+00 ( -11.060eV) + + Total PSPW energy : -0.2088963991E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306105E+01 + main loop : 0.131137E+02 + epilogue : 0.381842E-01 + total : 0.162130E+02 + cputime/step: 0.152485E+00 ( 86 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104855E+00 0.121925E-02 + dot products : 0.255498E+01 0.297091E-01 + geodesic : 0.236517E+01 0.275020E-01 + ffm_dgemm : 0.446133E+00 0.518759E-02 + fmf_dgemm : 0.186719E+01 0.217115E-01 + m_diagonalize : 0.437496E-01 0.508716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303438E+00 0.352835E-02 + local pseudopotentials : 0.571012E-03 0.663968E-05 + non-local pseudopotentials : 0.339493E+01 0.394759E-01 + hartree potentials : 0.135264E-01 0.157284E-03 + ion-ion interaction : 0.118020E+01 0.137233E-01 + structure factors : 0.100646E+00 0.117030E-02 + phase factors : 0.629425E-04 0.731890E-06 + masking and packing : 0.382129E+00 0.444336E-02 + queue fft : 0.387056E+01 0.450065E-01 + queue fft (serial) : 0.211834E+01 0.246318E-01 + queue fft (message passing): 0.143032E+01 0.166317E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:35 2011 <<< + Line search: + step= 0.42 grad=-1.3D-02 hess= 9.1D-02 energy= -208.896399 mode=bracket + new step= 0.07 predicted energy= -208.907199 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995541821480 48.00000000000001 4.4581785203945401E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.283 0.848 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.047 gamma= 92.849 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498900 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967179E+03 -0.27932E-04 0.33098E-02 + 20 -0.2088967714E+03 -0.42234E-06 0.22481E-05 + 30 -0.2088967723E+03 -0.98704E-08 0.35085E-07 + 40 -0.2088967723E+03 -0.83305E-09 0.29250E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967723E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260170543E+02 ( 0.47087E+00/electron) + hartree energy : 0.4597503566E+02 ( 0.95781E+00/electron) + exc-corr energy : -0.5260815763E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009485564E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483919156E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454967551E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4210254379E+01 ( -0.87714E-01/electron) + V_Coul (planewave) : 0.9195007132E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803327198E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476891053E+00 + + orbital energies: + 0.6142727E+00 ( 16.715eV) + 0.5952949E+00 ( 16.199eV) + 0.5781514E+00 ( 15.732eV) + 0.5673794E+00 ( 15.439eV) + 0.5565026E+00 ( 15.143eV) + 0.5360007E+00 ( 14.585eV) + 0.5248465E+00 ( 14.282eV) + 0.5208887E+00 ( 14.174eV) + 0.4954534E+00 ( 13.482eV) + 0.4877742E+00 ( 13.273eV) + 0.4721196E+00 ( 12.847eV) + 0.4574304E+00 ( 12.447eV) + 0.4537585E+00 ( 12.347eV) + 0.4341236E+00 ( 11.813eV) + 0.4289276E+00 ( 11.672eV) + 0.4159875E+00 ( 11.320eV) + 0.4108684E+00 ( 11.180eV) + 0.3996560E+00 ( 10.875eV) + 0.3841786E+00 ( 10.454eV) + 0.3591431E+00 ( 9.773eV) + 0.3573117E+00 ( 9.723eV) + 0.3376835E+00 ( 9.189eV) + 0.3278884E+00 ( 8.922eV) + 0.3164542E+00 ( 8.611eV) + 0.2976328E+00 ( 8.099eV) + 0.2974644E+00 ( 8.094eV) + 0.2833109E+00 ( 7.709eV) + 0.2780564E+00 ( 7.566eV) + 0.2526425E+00 ( 6.875eV) + 0.2271571E+00 ( 6.181eV) + 0.2055645E+00 ( 5.594eV) + 0.2021195E+00 ( 5.500eV) + 0.1884129E+00 ( 5.127eV) + 0.1728233E+00 ( 4.703eV) + 0.1589377E+00 ( 4.325eV) + 0.1359081E+00 ( 3.698eV) + -0.7315192E-01 ( -1.991eV) + -0.7764516E-01 ( -2.113eV) + -0.1289917E+00 ( -3.510eV) + -0.1513797E+00 ( -4.119eV) + -0.1521131E+00 ( -4.139eV) + -0.1760624E+00 ( -4.791eV) + -0.1818540E+00 ( -4.949eV) + -0.2468668E+00 ( -6.718eV) + -0.2517348E+00 ( -6.850eV) + -0.2812576E+00 ( -7.653eV) + -0.3036518E+00 ( -8.263eV) + -0.4065641E+00 ( -11.063eV) + + Total PSPW energy : -0.2088967723E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305968E+01 + main loop : 0.126966E+02 + epilogue : 0.363801E-01 + total : 0.157927E+02 + cputime/step: 0.152971E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101146E+00 0.121862E-02 + dot products : 0.251184E+01 0.302632E-01 + geodesic : 0.227725E+01 0.274367E-01 + ffm_dgemm : 0.437105E+00 0.526632E-02 + fmf_dgemm : 0.181113E+01 0.218208E-01 + m_diagonalize : 0.423181E-01 0.509857E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292734E+00 0.352692E-02 + local pseudopotentials : 0.607014E-03 0.731342E-05 + non-local pseudopotentials : 0.327831E+01 0.394977E-01 + hartree potentials : 0.128131E-01 0.154375E-03 + ion-ion interaction : 0.117986E+01 0.142152E-01 + structure factors : 0.993483E-01 0.119697E-02 + phase factors : 0.658035E-04 0.792814E-06 + masking and packing : 0.367771E+00 0.443097E-02 + queue fft : 0.374863E+01 0.451642E-01 + queue fft (serial) : 0.203991E+01 0.245773E-01 + queue fft (message passing): 0.139849E+01 0.168493E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995849581865 48.00000000000001 4.1504181353957392E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.776 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495107 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992905E+03 -0.97939E-06 0.88138E-04 + 20 -0.2088992923E+03 -0.13211E-07 0.71591E-07 + 30 -0.2088992924E+03 -0.87000E-09 0.78401E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992924E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259647219E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596298499E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260608958E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009572002E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483861064E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454738707E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211223329E+01 ( -0.87734E-01/electron) + V_Coul (planewave) : 0.9192596999E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803051018E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477184102E+00 + + orbital energies: + 0.6143107E+00 ( 16.716eV) + 0.5950083E+00 ( 16.191eV) + 0.5783327E+00 ( 15.737eV) + 0.5674771E+00 ( 15.442eV) + 0.5564147E+00 ( 15.141eV) + 0.5359052E+00 ( 14.583eV) + 0.5246444E+00 ( 14.276eV) + 0.5207599E+00 ( 14.171eV) + 0.4952626E+00 ( 13.477eV) + 0.4876680E+00 ( 13.270eV) + 0.4718368E+00 ( 12.839eV) + 0.4570770E+00 ( 12.438eV) + 0.4537498E+00 ( 12.347eV) + 0.4339625E+00 ( 11.809eV) + 0.4290627E+00 ( 11.675eV) + 0.4157750E+00 ( 11.314eV) + 0.4109141E+00 ( 11.182eV) + 0.3994914E+00 ( 10.871eV) + 0.3841026E+00 ( 10.452eV) + 0.3589868E+00 ( 9.769eV) + 0.3570090E+00 ( 9.715eV) + 0.3376064E+00 ( 9.187eV) + 0.3278543E+00 ( 8.921eV) + 0.3163408E+00 ( 8.608eV) + 0.2976468E+00 ( 8.099eV) + 0.2974616E+00 ( 8.094eV) + 0.2832872E+00 ( 7.709eV) + 0.2782333E+00 ( 7.571eV) + 0.2527625E+00 ( 6.878eV) + 0.2270913E+00 ( 6.180eV) + 0.2056678E+00 ( 5.597eV) + 0.2020670E+00 ( 5.499eV) + 0.1884296E+00 ( 5.127eV) + 0.1727447E+00 ( 4.701eV) + 0.1588254E+00 ( 4.322eV) + 0.1358955E+00 ( 3.698eV) + -0.7315066E-01 ( -1.991eV) + -0.7761047E-01 ( -2.112eV) + -0.1292796E+00 ( -3.518eV) + -0.1513333E+00 ( -4.118eV) + -0.1521228E+00 ( -4.140eV) + -0.1760776E+00 ( -4.791eV) + -0.1819254E+00 ( -4.950eV) + -0.2468485E+00 ( -6.717eV) + -0.2516691E+00 ( -6.848eV) + -0.2813073E+00 ( -7.655eV) + -0.3035432E+00 ( -8.260eV) + -0.4065616E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992924E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306203E+01 + main loop : 0.955912E+01 + epilogue : 0.373819E-01 + total : 0.126585E+02 + cputime/step: 0.156707E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.754356E-01 0.123665E-02 + dot products : 0.190786E+01 0.312764E-01 + geodesic : 0.168182E+01 0.275708E-01 + ffm_dgemm : 0.329076E+00 0.539469E-02 + fmf_dgemm : 0.136086E+01 0.223092E-01 + m_diagonalize : 0.323660E-01 0.530591E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215177E+00 0.352749E-02 + local pseudopotentials : 0.616789E-03 0.101113E-04 + non-local pseudopotentials : 0.252319E+01 0.413637E-01 + hartree potentials : 0.924587E-02 0.151572E-03 + ion-ion interaction : 0.884830E+00 0.145054E-01 + structure factors : 0.752792E-01 0.123409E-02 + phase factors : 0.660419E-04 0.108265E-05 + masking and packing : 0.275851E+00 0.452215E-02 + queue fft : 0.277510E+01 0.454934E-01 + queue fft (serial) : 0.150245E+01 0.246302E-01 + queue fft (message passing): 0.103948E+01 0.170407E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995896081823 48.00000000000001 4.1039181766677757E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.111 gamma= 92.726 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492686 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006091E+03 -0.74617E-06 0.57817E-04 + 20 -0.2089006104E+03 -0.90704E-08 0.46429E-07 + 30 -0.2089006105E+03 -0.85707E-09 0.48912E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006105E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259201865E+02 ( 0.47067E+00/electron) + hartree energy : 0.4595365750E+02 ( 0.95737E+00/electron) + exc-corr energy : -0.5260465815E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009628883E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483811211E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454569260E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4210916549E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9190731500E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802857485E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477433080E+00 + + orbital energies: + 0.6143588E+00 ( 16.718eV) + 0.5946904E+00 ( 16.182eV) + 0.5786636E+00 ( 15.746eV) + 0.5675513E+00 ( 15.444eV) + 0.5562248E+00 ( 15.136eV) + 0.5354454E+00 ( 14.570eV) + 0.5245439E+00 ( 14.274eV) + 0.5206278E+00 ( 14.167eV) + 0.4952874E+00 ( 13.478eV) + 0.4877467E+00 ( 13.272eV) + 0.4718601E+00 ( 12.840eV) + 0.4568996E+00 ( 12.433eV) + 0.4538163E+00 ( 12.349eV) + 0.4339072E+00 ( 11.807eV) + 0.4292896E+00 ( 11.682eV) + 0.4155372E+00 ( 11.307eV) + 0.4108229E+00 ( 11.179eV) + 0.3994820E+00 ( 10.871eV) + 0.3840251E+00 ( 10.450eV) + 0.3589112E+00 ( 9.767eV) + 0.3567921E+00 ( 9.709eV) + 0.3375686E+00 ( 9.186eV) + 0.3278444E+00 ( 8.921eV) + 0.3161569E+00 ( 8.603eV) + 0.2974695E+00 ( 8.095eV) + 0.2974344E+00 ( 8.094eV) + 0.2831510E+00 ( 7.705eV) + 0.2784226E+00 ( 7.576eV) + 0.2528831E+00 ( 6.881eV) + 0.2272342E+00 ( 6.183eV) + 0.2057196E+00 ( 5.598eV) + 0.2019748E+00 ( 5.496eV) + 0.1883199E+00 ( 5.124eV) + 0.1726885E+00 ( 4.699eV) + 0.1585686E+00 ( 4.315eV) + 0.1357915E+00 ( 3.695eV) + -0.7315117E-01 ( -1.991eV) + -0.7757602E-01 ( -2.111eV) + -0.1294526E+00 ( -3.523eV) + -0.1513111E+00 ( -4.117eV) + -0.1521417E+00 ( -4.140eV) + -0.1761225E+00 ( -4.793eV) + -0.1819988E+00 ( -4.952eV) + -0.2468457E+00 ( -6.717eV) + -0.2516328E+00 ( -6.847eV) + -0.2813553E+00 ( -7.656eV) + -0.3035060E+00 ( -8.259eV) + -0.4066084E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006105E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305786E+01 + main loop : 0.959591E+01 + epilogue : 0.363419E-01 + total : 0.126901E+02 + cputime/step: 0.159932E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.747025E-01 0.124504E-02 + dot products : 0.195149E+01 0.325249E-01 + geodesic : 0.166245E+01 0.277076E-01 + ffm_dgemm : 0.322112E+00 0.536853E-02 + fmf_dgemm : 0.134315E+01 0.223858E-01 + m_diagonalize : 0.309527E-01 0.515878E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211452E+00 0.352421E-02 + local pseudopotentials : 0.598907E-03 0.998179E-05 + non-local pseudopotentials : 0.257468E+01 0.429113E-01 + hartree potentials : 0.948524E-02 0.158087E-03 + ion-ion interaction : 0.884783E+00 0.147464E-01 + structure factors : 0.762572E-01 0.127095E-02 + phase factors : 0.660419E-04 0.110070E-05 + masking and packing : 0.270113E+00 0.450188E-02 + queue fft : 0.275615E+01 0.459359E-01 + queue fft (serial) : 0.147777E+01 0.246295E-01 + queue fft (message passing): 0.104205E+01 0.173675E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995438350418 48.00000000000000 4.5616495818023850E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.776 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495107 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992982E+03 -0.72126E-06 0.52095E-04 + 20 -0.2088992995E+03 -0.83413E-08 0.43716E-07 + 30 -0.2088992995E+03 -0.85332E-09 0.41883E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992995E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259651097E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596211818E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260603315E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009580938E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483858864E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454720646E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211112592E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9192423637E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803043467E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477179231E+00 + + orbital energies: + 0.6143152E+00 ( 16.716eV) + 0.5949910E+00 ( 16.191eV) + 0.5783390E+00 ( 15.738eV) + 0.5674669E+00 ( 15.442eV) + 0.5564037E+00 ( 15.141eV) + 0.5359058E+00 ( 14.583eV) + 0.5246475E+00 ( 14.276eV) + 0.5207717E+00 ( 14.171eV) + 0.4952588E+00 ( 13.477eV) + 0.4876635E+00 ( 13.270eV) + 0.4718472E+00 ( 12.840eV) + 0.4570595E+00 ( 12.437eV) + 0.4537468E+00 ( 12.347eV) + 0.4339715E+00 ( 11.809eV) + 0.4290658E+00 ( 11.676eV) + 0.4157660E+00 ( 11.314eV) + 0.4109147E+00 ( 11.182eV) + 0.3994959E+00 ( 10.871eV) + 0.3841011E+00 ( 10.452eV) + 0.3589921E+00 ( 9.769eV) + 0.3569984E+00 ( 9.714eV) + 0.3376146E+00 ( 9.187eV) + 0.3278474E+00 ( 8.921eV) + 0.3163411E+00 ( 8.608eV) + 0.2976490E+00 ( 8.100eV) + 0.2974624E+00 ( 8.094eV) + 0.2832939E+00 ( 7.709eV) + 0.2782480E+00 ( 7.572eV) + 0.2527665E+00 ( 6.878eV) + 0.2270932E+00 ( 6.180eV) + 0.2056715E+00 ( 5.597eV) + 0.2020669E+00 ( 5.499eV) + 0.1884384E+00 ( 5.128eV) + 0.1727524E+00 ( 4.701eV) + 0.1588018E+00 ( 4.321eV) + 0.1359018E+00 ( 3.698eV) + -0.7315012E-01 ( -1.991eV) + -0.7760450E-01 ( -2.112eV) + -0.1292961E+00 ( -3.518eV) + -0.1513426E+00 ( -4.118eV) + -0.1521203E+00 ( -4.139eV) + -0.1760725E+00 ( -4.791eV) + -0.1819177E+00 ( -4.950eV) + -0.2468447E+00 ( -6.717eV) + -0.2516662E+00 ( -6.848eV) + -0.2813111E+00 ( -7.655eV) + -0.3035269E+00 ( -8.259eV) + -0.4065627E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992995E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306125E+01 + main loop : 0.937511E+01 + epilogue : 0.408220E-01 + total : 0.124772E+02 + cputime/step: 0.156252E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.752616E-01 0.125436E-02 + dot products : 0.184196E+01 0.306994E-01 + geodesic : 0.163181E+01 0.271968E-01 + ffm_dgemm : 0.319689E+00 0.532815E-02 + fmf_dgemm : 0.132088E+01 0.220147E-01 + m_diagonalize : 0.309920E-01 0.516534E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211553E+00 0.352588E-02 + local pseudopotentials : 0.585079E-03 0.975132E-05 + non-local pseudopotentials : 0.244088E+01 0.406814E-01 + hartree potentials : 0.945139E-02 0.157523E-03 + ion-ion interaction : 0.885078E+00 0.147513E-01 + structure factors : 0.738299E-01 0.123050E-02 + phase factors : 0.672340E-04 0.112057E-05 + masking and packing : 0.273971E+00 0.456618E-02 + queue fft : 0.274009E+01 0.456681E-01 + queue fft (serial) : 0.147917E+01 0.246529E-01 + queue fft (message passing): 0.102923E+01 0.171539E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:29 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.776 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495107 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993131E+03 -0.12475E-07 0.32557E-05 + 20 -0.2088993131E+03 -0.83115E-09 0.51444E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993131E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259656458E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596036157E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260591282E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009598778E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483854152E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454684109E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4210888316E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192072314E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803027451E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477170782E+00 + + orbital energies: + 0.6143239E+00 ( 16.717eV) + 0.5949549E+00 ( 16.190eV) + 0.5783513E+00 ( 15.738eV) + 0.5674450E+00 ( 15.441eV) + 0.5563812E+00 ( 15.140eV) + 0.5359068E+00 ( 14.583eV) + 0.5246533E+00 ( 14.277eV) + 0.5207955E+00 ( 14.172eV) + 0.4952512E+00 ( 13.477eV) + 0.4876544E+00 ( 13.270eV) + 0.4718676E+00 ( 12.840eV) + 0.4570235E+00 ( 12.436eV) + 0.4537410E+00 ( 12.347eV) + 0.4339891E+00 ( 11.810eV) + 0.4290718E+00 ( 11.676eV) + 0.4157483E+00 ( 11.313eV) + 0.4109157E+00 ( 11.182eV) + 0.3995053E+00 ( 10.871eV) + 0.3840980E+00 ( 10.452eV) + 0.3590021E+00 ( 9.769eV) + 0.3569767E+00 ( 9.714eV) + 0.3376307E+00 ( 9.187eV) + 0.3278331E+00 ( 8.921eV) + 0.3163418E+00 ( 8.608eV) + 0.2976537E+00 ( 8.100eV) + 0.2974632E+00 ( 8.094eV) + 0.2833066E+00 ( 7.709eV) + 0.2782776E+00 ( 7.572eV) + 0.2527742E+00 ( 6.878eV) + 0.2270970E+00 ( 6.180eV) + 0.2056792E+00 ( 5.597eV) + 0.2020670E+00 ( 5.499eV) + 0.1884556E+00 ( 5.128eV) + 0.1727673E+00 ( 4.701eV) + 0.1587541E+00 ( 4.320eV) + 0.1359142E+00 ( 3.698eV) + -0.7314983E-01 ( -1.991eV) + -0.7759230E-01 ( -2.111eV) + -0.1293299E+00 ( -3.519eV) + -0.1513610E+00 ( -4.119eV) + -0.1521150E+00 ( -4.139eV) + -0.1760632E+00 ( -4.791eV) + -0.1819026E+00 ( -4.950eV) + -0.2468380E+00 ( -6.717eV) + -0.2516605E+00 ( -6.848eV) + -0.2813182E+00 ( -7.655eV) + -0.3034942E+00 ( -8.259eV) + -0.4065650E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993131E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.228594E+00 + main loop : 0.560253E+01 + epilogue : 0.357950E-01 + total : 0.586692E+01 + cputime/step: 0.151420E+00 ( 37 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.468895E-01 0.126728E-02 + dot products : 0.102830E+01 0.277919E-01 + geodesic : 0.945270E+00 0.255478E-01 + ffm_dgemm : 0.194736E+00 0.526314E-02 + fmf_dgemm : 0.784085E+00 0.211915E-01 + m_diagonalize : 0.189612E-01 0.512465E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130695E+00 0.353230E-02 + local pseudopotentials : 0.603914E-03 0.163220E-04 + non-local pseudopotentials : 0.138785E+01 0.375094E-01 + hartree potentials : 0.547314E-02 0.147923E-03 + ion-ion interaction : 0.589702E+00 0.159379E-01 + structure factors : 0.456386E-01 0.123347E-02 + phase factors : 0.669956E-04 0.181069E-05 + masking and packing : 0.175968E+00 0.475588E-02 + queue fft : 0.166072E+01 0.448844E-01 + queue fft (serial) : 0.911463E+00 0.246341E-01 + queue fft (message passing): 0.613093E+00 0.165701E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:35 2011 <<< +warning: line search wanted E= -208.907199 found E= -208.896772 Giving up search, set alpha= 0.01 + + -------- + Step 139 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208828 5.24407910 3.33553542 + 2 Si 14.0000 4.11538055 5.44284223 7.50739446 + 3 Si 14.0000 1.09443614 9.73288195 4.38013683 + 4 Si 14.0000 4.08303270 0.95403938 6.46279304 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885582 7.61528419 8.96622492 + 7 Mg 12.0000 4.37861302 3.07163714 1.87670495 + 8 O 8.0000 1.00161969 8.18828285 1.87128874 + 9 O 8.0000 4.17584915 2.49863848 8.97164113 + 10 O 8.0000 3.57176559 6.66402253 4.34323397 + 11 O 8.0000 1.60570325 4.02289880 6.49969590 + 12 O 8.0000 1.60395434 4.40231856 0.47327635 + 13 O 8.0000 3.57351450 6.28460277 10.36965352 + 14 O 8.0000 1.71971599 1.35564097 2.72365957 + 15 O 8.0000 3.45775285 9.33128036 8.11927030 + 16 O 8.0000 4.50971003 10.30374923 3.95782575 + 17 O 8.0000 0.66775881 0.38317210 6.88510412 + 18 O 8.0000 -0.01925039 7.30361441 5.85518802 + 19 O 8.0000 5.19671923 3.38330691 4.98774186 + 20 H 1.0000 4.44232925 7.11843832 2.64158006 + 21 H 1.0000 0.73513959 3.56848301 8.20134981 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.763 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.763 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494494 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068214E+03 -0.19222E-06 0.16145E-04 + 20 -0.2089068217E+03 -0.20504E-08 0.93275E-08 + 30 -0.2089068217E+03 -0.84930E-09 0.22717E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068217E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259407045E+02 ( 0.47071E+00/electron) + hartree energy : 0.4596703161E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260714093E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009586278E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484021700E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454897712E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220483459E+01 ( -0.87927E-01/electron) + V_Coul (planewave) : 0.9193406321E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803190814E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477510777E+00 + + orbital energies: + 0.6142712E+00 ( 16.715eV) + 0.5948909E+00 ( 16.188eV) + 0.5784478E+00 ( 15.740eV) + 0.5674437E+00 ( 15.441eV) + 0.5562579E+00 ( 15.137eV) + 0.5354437E+00 ( 14.570eV) + 0.5244943E+00 ( 14.272eV) + 0.5206759E+00 ( 14.168eV) + 0.4952133E+00 ( 13.476eV) + 0.4877697E+00 ( 13.273eV) + 0.4718984E+00 ( 12.841eV) + 0.4570351E+00 ( 12.437eV) + 0.4537202E+00 ( 12.346eV) + 0.4339000E+00 ( 11.807eV) + 0.4291975E+00 ( 11.679eV) + 0.4156622E+00 ( 11.311eV) + 0.4108399E+00 ( 11.180eV) + 0.3995068E+00 ( 10.871eV) + 0.3840953E+00 ( 10.452eV) + 0.3589359E+00 ( 9.767eV) + 0.3569484E+00 ( 9.713eV) + 0.3375285E+00 ( 9.185eV) + 0.3278716E+00 ( 8.922eV) + 0.3162356E+00 ( 8.605eV) + 0.2974415E+00 ( 8.094eV) + 0.2974334E+00 ( 8.094eV) + 0.2831978E+00 ( 7.706eV) + 0.2783262E+00 ( 7.574eV) + 0.2528466E+00 ( 6.880eV) + 0.2270806E+00 ( 6.179eV) + 0.2056838E+00 ( 5.597eV) + 0.2019846E+00 ( 5.496eV) + 0.1883525E+00 ( 5.125eV) + 0.1727314E+00 ( 4.700eV) + 0.1587178E+00 ( 4.319eV) + 0.1358303E+00 ( 3.696eV) + -0.7308694E-01 ( -1.989eV) + -0.7753240E-01 ( -2.110eV) + -0.1292677E+00 ( -3.518eV) + -0.1512616E+00 ( -4.116eV) + -0.1520580E+00 ( -4.138eV) + -0.1760561E+00 ( -4.791eV) + -0.1819067E+00 ( -4.950eV) + -0.2467869E+00 ( -6.715eV) + -0.2515948E+00 ( -6.846eV) + -0.2812723E+00 ( -7.654eV) + -0.3035056E+00 ( -8.259eV) + -0.4065462E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068217E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00071 -0.00518 0.00985 ) + 2 Si ( -0.00071 0.00518 -0.00985 ) + 3 Si ( 0.00230 0.00561 -0.00574 ) + 4 Si ( -0.00230 -0.00561 0.00574 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01091 0.00276 -0.00067 ) + 7 Mg ( 0.01091 -0.00276 0.00067 ) + 8 O ( 0.01639 0.00234 0.00585 ) + 9 O ( -0.01639 -0.00234 -0.00585 ) + 10 O ( 0.00791 -0.00128 0.00187 ) + 11 O ( -0.00791 0.00128 -0.00187 ) + 12 O ( 0.00216 -0.02059 -0.00760 ) + 13 O ( -0.00216 0.02059 0.00760 ) + 14 O ( 0.00328 -0.00266 0.02099 ) + 15 O ( -0.00328 0.00266 -0.02099 ) + 16 O ( -0.04079 -0.01993 0.02460 ) + 17 O ( 0.04079 0.01993 -0.02460 ) + 18 O ( 0.00826 0.00350 -0.01644 ) + 19 O ( -0.00826 -0.00350 0.01644 ) + 20 H ( 0.00353 0.01081 -0.00520 ) + 21 H ( -0.00353 -0.01081 0.00520 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981309E-01 + |F|/nion = 0.467290E-02 + max|Fatom|= 0.516311E-01 ( 2.655eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04674 0.03242 -0.03105 ) + ( 0.04755 0.02076 -0.02480 ) + ( -0.02584 -0.01949 0.07769 ) + =================================================== + |S| = 0.12079E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04107 + dE/db = 0.02044 + dE/dc = 0.08103 + dE/dalpha = 0.25823 + dE/dbeta = 0.21048 + dE/dgamma = -0.32621 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304726E+01 + main loop : 0.123831E+02 + epilogue : 0.373750E-01 + total : 0.154678E+02 + cputime/step: 0.247663E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.882702E-01 0.176540E-02 + dot products : 0.171708E+01 0.343416E-01 + geodesic : 0.134254E+01 0.268508E-01 + ffm_dgemm : 0.261477E+00 0.522955E-02 + fmf_dgemm : 0.105264E+01 0.210529E-01 + m_diagonalize : 0.259738E-01 0.519476E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176382E+00 0.352764E-02 + local pseudopotentials : 0.452495E-02 0.904989E-04 + non-local pseudopotentials : 0.230690E+01 0.461381E-01 + hartree potentials : 0.784540E-02 0.156908E-03 + ion-ion interaction : 0.182929E+01 0.365858E-01 + structure factors : 0.832610E-01 0.166522E-02 + phase factors : 0.619888E-04 0.123978E-05 + masking and packing : 0.238572E+00 0.477143E-02 + queue fft : 0.222273E+01 0.444546E-01 + queue fft (serial) : 0.123288E+01 0.246576E-01 + queue fft (message passing): 0.803924E+00 0.160785E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 139 -208.90682173 -1.2D-04 0.29781 0.10496 0.00018 0.00139 11314.8 + ok ok + + Restricting overall step due to large component. alpha= 0.66 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966812509163 48.00000000000001 3.3187490836894540E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.544 -0.331 0.884 > + a2=< -0.085 10.947 0.044 > + a3=< -1.287 0.013 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.612 b= 10.947 c= 10.042 + alpha= 89.644 beta= 89.678 gamma= 93.279 + omega= 725.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62510600 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968673E+03 -0.37390E-04 0.25447E-02 + 20 -0.2088969364E+03 -0.52391E-06 0.29138E-05 + 30 -0.2088969375E+03 -0.11634E-07 0.37424E-07 + 40 -0.2088969375E+03 -0.94424E-09 0.34752E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969375E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2266486399E+02 ( 0.47218E+00/electron) + hartree energy : 0.4600865376E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5262893158E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009848295E+03 ( -0.95707E+01/ion) + + kinetic (planewave) : 0.1484801744E+03 ( 0.30933E+01/electron) + V_local (planewave) : -0.1455604176E+03 ( -0.30325E+01/electron) + V_nl (planewave) : -0.4211587052E+01 ( -0.87741E-01/electron) + V_Coul (planewave) : 0.9201730752E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6806061332E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8473542742E+00 + + orbital energies: + 0.6147326E+00 ( 16.728eV) + 0.5966858E+00 ( 16.237eV) + 0.5784445E+00 ( 15.740eV) + 0.5686519E+00 ( 15.474eV) + 0.5569839E+00 ( 15.156eV) + 0.5355571E+00 ( 14.573eV) + 0.5254973E+00 ( 14.300eV) + 0.5218727E+00 ( 14.201eV) + 0.4963743E+00 ( 13.507eV) + 0.4891315E+00 ( 13.310eV) + 0.4741818E+00 ( 12.903eV) + 0.4591907E+00 ( 12.495eV) + 0.4543208E+00 ( 12.363eV) + 0.4358134E+00 ( 11.859eV) + 0.4281242E+00 ( 11.650eV) + 0.4172880E+00 ( 11.355eV) + 0.4109901E+00 ( 11.184eV) + 0.4009332E+00 ( 10.910eV) + 0.3853697E+00 ( 10.487eV) + 0.3599845E+00 ( 9.796eV) + 0.3588645E+00 ( 9.765eV) + 0.3377860E+00 ( 9.192eV) + 0.3282647E+00 ( 8.933eV) + 0.3180106E+00 ( 8.654eV) + 0.2977941E+00 ( 8.103eV) + 0.2977677E+00 ( 8.103eV) + 0.2837029E+00 ( 7.720eV) + 0.2780039E+00 ( 7.565eV) + 0.2524764E+00 ( 6.870eV) + 0.2275011E+00 ( 6.191eV) + 0.2062353E+00 ( 5.612eV) + 0.2023318E+00 ( 5.506eV) + 0.1890721E+00 ( 5.145eV) + 0.1733670E+00 ( 4.718eV) + 0.1598776E+00 ( 4.351eV) + 0.1366605E+00 ( 3.719eV) + -0.7265331E-01 ( -1.977eV) + -0.7671079E-01 ( -2.087eV) + -0.1279286E+00 ( -3.481eV) + -0.1510119E+00 ( -4.109eV) + -0.1511013E+00 ( -4.112eV) + -0.1760027E+00 ( -4.789eV) + -0.1808261E+00 ( -4.921eV) + -0.2466154E+00 ( -6.711eV) + -0.2521172E+00 ( -6.861eV) + -0.2807804E+00 ( -7.640eV) + -0.3030906E+00 ( -8.248eV) + -0.4065739E+00 ( -11.064eV) + + Total PSPW energy : -0.2088969375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306087E+01 + main loop : 0.131263E+02 + epilogue : 0.369470E-01 + total : 0.162241E+02 + cputime/step: 0.162053E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.999959E-01 0.123452E-02 + dot products : 0.264964E+01 0.327116E-01 + geodesic : 0.240432E+01 0.296829E-01 + ffm_dgemm : 0.436836E+00 0.539303E-02 + fmf_dgemm : 0.190139E+01 0.234740E-01 + m_diagonalize : 0.423009E-01 0.522234E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285264E+00 0.352177E-02 + local pseudopotentials : 0.571966E-03 0.706131E-05 + non-local pseudopotentials : 0.354382E+01 0.437509E-01 + hartree potentials : 0.125279E-01 0.154666E-03 + ion-ion interaction : 0.117962E+01 0.145632E-01 + structure factors : 0.102334E+00 0.126338E-02 + phase factors : 0.743866E-04 0.918353E-06 + masking and packing : 0.370055E+00 0.456859E-02 + queue fft : 0.375644E+01 0.463758E-01 + queue fft (serial) : 0.201025E+01 0.248180E-01 + queue fft (message passing): 0.142356E+01 0.175748E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:06 2011 <<< + Line search: + step= 0.66 grad=-1.0D-02 hess= 3.8D-02 energy= -208.896938 mode=bracket + new step= 0.13 predicted energy= -208.907472 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995534336807 48.00000000000001 4.4656631928319257E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.285 0.851 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.690 beta= 90.009 gamma= 92.866 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496787 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088971421E+03 -0.23656E-04 0.16866E-02 + 20 -0.2088971868E+03 -0.34980E-06 0.19318E-05 + 30 -0.2088971875E+03 -0.80974E-08 0.25711E-07 + 40 -0.2088971875E+03 -0.99213E-09 0.21740E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088971875E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2261020287E+02 ( 0.47105E+00/electron) + hartree energy : 0.4596897847E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5261004564E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009640796E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1484014362E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454821454E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4211331571E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9193795694E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803571335E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476416169E+00 + + orbital energies: + 0.6143777E+00 ( 16.718eV) + 0.5952997E+00 ( 16.199eV) + 0.5783659E+00 ( 15.738eV) + 0.5674813E+00 ( 15.442eV) + 0.5564932E+00 ( 15.143eV) + 0.5360377E+00 ( 14.586eV) + 0.5249558E+00 ( 14.285eV) + 0.5210256E+00 ( 14.178eV) + 0.4955231E+00 ( 13.484eV) + 0.4878690E+00 ( 13.276eV) + 0.4722887E+00 ( 12.852eV) + 0.4574624E+00 ( 12.448eV) + 0.4538762E+00 ( 12.351eV) + 0.4343602E+00 ( 11.820eV) + 0.4289712E+00 ( 11.673eV) + 0.4160473E+00 ( 11.321eV) + 0.4109125E+00 ( 11.182eV) + 0.3998061E+00 ( 10.879eV) + 0.3843086E+00 ( 10.458eV) + 0.3592524E+00 ( 9.776eV) + 0.3573673E+00 ( 9.725eV) + 0.3377555E+00 ( 9.191eV) + 0.3278588E+00 ( 8.922eV) + 0.3166960E+00 ( 8.618eV) + 0.2976992E+00 ( 8.101eV) + 0.2974921E+00 ( 8.095eV) + 0.2833624E+00 ( 7.711eV) + 0.2782187E+00 ( 7.571eV) + 0.2526856E+00 ( 6.876eV) + 0.2272293E+00 ( 6.183eV) + 0.2056932E+00 ( 5.597eV) + 0.2021642E+00 ( 5.501eV) + 0.1885117E+00 ( 5.130eV) + 0.1729226E+00 ( 4.706eV) + 0.1589584E+00 ( 4.326eV) + 0.1360549E+00 ( 3.702eV) + -0.7305244E-01 ( -1.988eV) + -0.7743891E-01 ( -2.107eV) + -0.1290478E+00 ( -3.512eV) + -0.1512732E+00 ( -4.116eV) + -0.1519317E+00 ( -4.134eV) + -0.1760633E+00 ( -4.791eV) + -0.1817250E+00 ( -4.945eV) + -0.2467882E+00 ( -6.716eV) + -0.2517440E+00 ( -6.850eV) + -0.2812154E+00 ( -7.652eV) + -0.3034356E+00 ( -8.257eV) + -0.4065673E+00 ( -11.063eV) + + Total PSPW energy : -0.2088971875E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305764E+01 + main loop : 0.123544E+02 + epilogue : 0.367620E-01 + total : 0.154488E+02 + cputime/step: 0.154430E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.980024E-01 0.122503E-02 + dot products : 0.241029E+01 0.301287E-01 + geodesic : 0.216810E+01 0.271012E-01 + ffm_dgemm : 0.422729E+00 0.528411E-02 + fmf_dgemm : 0.176141E+01 0.220176E-01 + m_diagonalize : 0.409765E-01 0.512207E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281974E+00 0.352468E-02 + local pseudopotentials : 0.592947E-03 0.741184E-05 + non-local pseudopotentials : 0.322239E+01 0.402799E-01 + hartree potentials : 0.123131E-01 0.153914E-03 + ion-ion interaction : 0.117978E+01 0.147472E-01 + structure factors : 0.994084E-01 0.124260E-02 + phase factors : 0.681877E-04 0.852346E-06 + masking and packing : 0.353838E+00 0.442298E-02 + queue fft : 0.362845E+01 0.453556E-01 + queue fft (serial) : 0.196748E+01 0.245935E-01 + queue fft (message passing): 0.135360E+01 0.169199E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995846513218 48.00000000000000 4.1534867818882049E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.071 gamma= 92.789 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944760E+03 -0.70589E-06 0.57648E-04 + 20 -0.2088944773E+03 -0.98949E-08 0.52284E-07 + 30 -0.2088944773E+03 -0.98584E-09 0.47184E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944773E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259992086E+02 ( 0.47083E+00/electron) + hartree energy : 0.4595874883E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5260592826E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009600018E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483770489E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454601786E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4204166402E+01 ( -0.87587E-01/electron) + V_Coul (planewave) : 0.9191749766E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803028074E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476858718E+00 + + orbital energies: + 0.6142511E+00 ( 16.715eV) + 0.5949892E+00 ( 16.191eV) + 0.5783264E+00 ( 15.737eV) + 0.5675555E+00 ( 15.444eV) + 0.5564197E+00 ( 15.141eV) + 0.5361583E+00 ( 14.590eV) + 0.5248525E+00 ( 14.282eV) + 0.5208686E+00 ( 14.174eV) + 0.4953118E+00 ( 13.478eV) + 0.4876231E+00 ( 13.269eV) + 0.4720115E+00 ( 12.844eV) + 0.4571901E+00 ( 12.441eV) + 0.4537883E+00 ( 12.348eV) + 0.4340794E+00 ( 11.812eV) + 0.4290627E+00 ( 11.675eV) + 0.4158208E+00 ( 11.315eV) + 0.4109065E+00 ( 11.181eV) + 0.3995533E+00 ( 10.872eV) + 0.3841433E+00 ( 10.453eV) + 0.3591082E+00 ( 9.772eV) + 0.3570959E+00 ( 9.717eV) + 0.3377406E+00 ( 9.190eV) + 0.3277833E+00 ( 8.920eV) + 0.3164445E+00 ( 8.611eV) + 0.2977218E+00 ( 8.101eV) + 0.2974642E+00 ( 8.094eV) + 0.2833014E+00 ( 7.709eV) + 0.2782621E+00 ( 7.572eV) + 0.2527237E+00 ( 6.877eV) + 0.2271553E+00 ( 6.181eV) + 0.2056700E+00 ( 5.597eV) + 0.2021443E+00 ( 5.501eV) + 0.1884221E+00 ( 5.127eV) + 0.1728527E+00 ( 4.704eV) + 0.1588099E+00 ( 4.321eV) + 0.1359365E+00 ( 3.699eV) + -0.7315351E-01 ( -1.991eV) + -0.7759746E-01 ( -2.112eV) + -0.1292853E+00 ( -3.518eV) + -0.1513578E+00 ( -4.119eV) + -0.1521274E+00 ( -4.140eV) + -0.1761207E+00 ( -4.793eV) + -0.1819254E+00 ( -4.950eV) + -0.2468576E+00 ( -6.717eV) + -0.2517017E+00 ( -6.849eV) + -0.2813185E+00 ( -7.655eV) + -0.3035432E+00 ( -8.260eV) + -0.4065995E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944773E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306006E+01 + main loop : 0.942895E+01 + epilogue : 0.366881E-01 + total : 0.125257E+02 + cputime/step: 0.159813E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.738239E-01 0.125125E-02 + dot products : 0.181957E+01 0.308401E-01 + geodesic : 0.164757E+01 0.279249E-01 + ffm_dgemm : 0.316989E+00 0.537269E-02 + fmf_dgemm : 0.137499E+01 0.233050E-01 + m_diagonalize : 0.311990E-01 0.528796E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.207883E+00 0.352345E-02 + local pseudopotentials : 0.628948E-03 0.106601E-04 + non-local pseudopotentials : 0.249293E+01 0.422530E-01 + hartree potentials : 0.984931E-02 0.166937E-03 + ion-ion interaction : 0.884847E+00 0.149974E-01 + structure factors : 0.745661E-01 0.126383E-02 + phase factors : 0.708103E-04 0.120017E-05 + masking and packing : 0.281324E+00 0.476821E-02 + queue fft : 0.273201E+01 0.463052E-01 + queue fft (serial) : 0.145923E+01 0.247326E-01 + queue fft (message passing): 0.103912E+01 0.176122E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995887383059 48.00000000000001 4.1126169413985281E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.113 gamma= 92.738 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493991 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006572E+03 -0.10628E-05 0.49183E-04 + 20 -0.2089006591E+03 -0.12653E-07 0.49709E-07 + 30 -0.2089006591E+03 -0.79727E-09 0.69695E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006591E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259086138E+02 ( 0.47064E+00/electron) + hartree energy : 0.4595823599E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260473580E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009572463E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483813880E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454670950E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211205954E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9191647198E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802869762E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477513812E+00 + + orbital energies: + 0.6143347E+00 ( 16.717eV) + 0.5947512E+00 ( 16.184eV) + 0.5785836E+00 ( 15.744eV) + 0.5675475E+00 ( 15.444eV) + 0.5562488E+00 ( 15.136eV) + 0.5354069E+00 ( 14.569eV) + 0.5245219E+00 ( 14.273eV) + 0.5206025E+00 ( 14.166eV) + 0.4953087E+00 ( 13.478eV) + 0.4877591E+00 ( 13.273eV) + 0.4718513E+00 ( 12.840eV) + 0.4569520E+00 ( 12.434eV) + 0.4537864E+00 ( 12.348eV) + 0.4338763E+00 ( 11.806eV) + 0.4292424E+00 ( 11.680eV) + 0.4155620E+00 ( 11.308eV) + 0.4108011E+00 ( 11.179eV) + 0.3994746E+00 ( 10.870eV) + 0.3840143E+00 ( 10.450eV) + 0.3588994E+00 ( 9.766eV) + 0.3568351E+00 ( 9.710eV) + 0.3375415E+00 ( 9.185eV) + 0.3278733E+00 ( 8.922eV) + 0.3161120E+00 ( 8.602eV) + 0.2974744E+00 ( 8.095eV) + 0.2974047E+00 ( 8.093eV) + 0.2831471E+00 ( 7.705eV) + 0.2783410E+00 ( 7.574eV) + 0.2528531E+00 ( 6.881eV) + 0.2272200E+00 ( 6.183eV) + 0.2056918E+00 ( 5.597eV) + 0.2019648E+00 ( 5.496eV) + 0.1882954E+00 ( 5.124eV) + 0.1726647E+00 ( 4.698eV) + 0.1585979E+00 ( 4.316eV) + 0.1357548E+00 ( 3.694eV) + -0.7317729E-01 ( -1.991eV) + -0.7763068E-01 ( -2.112eV) + -0.1293770E+00 ( -3.521eV) + -0.1513426E+00 ( -4.118eV) + -0.1521768E+00 ( -4.141eV) + -0.1761126E+00 ( -4.792eV) + -0.1820086E+00 ( -4.953eV) + -0.2468696E+00 ( -6.718eV) + -0.2516431E+00 ( -6.848eV) + -0.2813495E+00 ( -7.656eV) + -0.3035760E+00 ( -8.261eV) + -0.4066019E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006591E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306284E+01 + main loop : 0.931984E+01 + epilogue : 0.366518E-01 + total : 0.124193E+02 + cputime/step: 0.150320E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.758309E-01 0.122308E-02 + dot products : 0.180437E+01 0.291027E-01 + geodesic : 0.165732E+01 0.267309E-01 + ffm_dgemm : 0.324107E+00 0.522753E-02 + fmf_dgemm : 0.133007E+01 0.214527E-01 + m_diagonalize : 0.319512E-01 0.515342E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218799E+00 0.352901E-02 + local pseudopotentials : 0.583887E-03 0.941753E-05 + non-local pseudopotentials : 0.238557E+01 0.384769E-01 + hartree potentials : 0.910115E-02 0.146793E-03 + ion-ion interaction : 0.885426E+00 0.142811E-01 + structure factors : 0.731602E-01 0.118000E-02 + phase factors : 0.691414E-04 0.111518E-05 + masking and packing : 0.276948E+00 0.446690E-02 + queue fft : 0.276912E+01 0.446632E-01 + queue fft (serial) : 0.152549E+01 0.246046E-01 + queue fft (message passing): 0.101947E+01 0.164430E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990982602701 48.00000000000000 9.0173972985496675E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.071 gamma= 92.789 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944804E+03 -0.10201E-05 0.46423E-04 + 20 -0.2088944822E+03 -0.11632E-07 0.46685E-07 + 30 -0.2088944822E+03 -0.69986E-09 0.61855E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944822E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259997920E+02 ( 0.47083E+00/electron) + hartree energy : 0.4595825210E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260590367E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009605534E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483769572E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454591204E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4204114068E+01 ( -0.87586E-01/electron) + V_Coul (planewave) : 0.9191650420E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803024777E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476853844E+00 + + orbital energies: + 0.6142530E+00 ( 16.715eV) + 0.5949811E+00 ( 16.190eV) + 0.5783267E+00 ( 15.737eV) + 0.5675522E+00 ( 15.444eV) + 0.5564168E+00 ( 15.141eV) + 0.5361613E+00 ( 14.590eV) + 0.5248519E+00 ( 14.282eV) + 0.5208772E+00 ( 14.174eV) + 0.4953097E+00 ( 13.478eV) + 0.4876238E+00 ( 13.269eV) + 0.4720174E+00 ( 12.844eV) + 0.4571847E+00 ( 12.441eV) + 0.4537856E+00 ( 12.348eV) + 0.4340829E+00 ( 11.812eV) + 0.4290635E+00 ( 11.676eV) + 0.4158173E+00 ( 11.315eV) + 0.4109066E+00 ( 11.181eV) + 0.3995546E+00 ( 10.873eV) + 0.3841427E+00 ( 10.453eV) + 0.3591113E+00 ( 9.772eV) + 0.3570887E+00 ( 9.717eV) + 0.3377449E+00 ( 9.191eV) + 0.3277831E+00 ( 8.920eV) + 0.3164423E+00 ( 8.611eV) + 0.2977205E+00 ( 8.101eV) + 0.2974636E+00 ( 8.094eV) + 0.2833061E+00 ( 7.709eV) + 0.2782693E+00 ( 7.572eV) + 0.2527248E+00 ( 6.877eV) + 0.2271561E+00 ( 6.181eV) + 0.2056701E+00 ( 5.597eV) + 0.2021433E+00 ( 5.501eV) + 0.1884220E+00 ( 5.127eV) + 0.1728650E+00 ( 4.704eV) + 0.1588026E+00 ( 4.321eV) + 0.1359354E+00 ( 3.699eV) + -0.7315655E-01 ( -1.991eV) + -0.7759502E-01 ( -2.111eV) + -0.1292865E+00 ( -3.518eV) + -0.1513597E+00 ( -4.119eV) + -0.1521264E+00 ( -4.140eV) + -0.1761148E+00 ( -4.792eV) + -0.1819182E+00 ( -4.950eV) + -0.2468580E+00 ( -6.717eV) + -0.2516998E+00 ( -6.849eV) + -0.2813205E+00 ( -7.655eV) + -0.3035360E+00 ( -8.260eV) + -0.4065972E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944822E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306025E+01 + main loop : 0.982841E+01 + epilogue : 0.369599E-01 + total : 0.129256E+02 + cputime/step: 0.158523E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.772853E-01 0.124654E-02 + dot products : 0.192477E+01 0.310447E-01 + geodesic : 0.172745E+01 0.278620E-01 + ffm_dgemm : 0.331152E+00 0.534116E-02 + fmf_dgemm : 0.144355E+01 0.232830E-01 + m_diagonalize : 0.323400E-01 0.521614E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218611E+00 0.352599E-02 + local pseudopotentials : 0.647068E-03 0.104366E-04 + non-local pseudopotentials : 0.261942E+01 0.422487E-01 + hartree potentials : 0.102565E-01 0.165428E-03 + ion-ion interaction : 0.884756E+00 0.142703E-01 + structure factors : 0.759592E-01 0.122515E-02 + phase factors : 0.638962E-04 0.103058E-05 + masking and packing : 0.286682E+00 0.462390E-02 + queue fft : 0.283966E+01 0.458009E-01 + queue fft (serial) : 0.153068E+01 0.246883E-01 + queue fft (message passing): 0.107077E+01 0.172705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.071 gamma= 92.789 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944917E+03 -0.26356E-08 0.65774E-06 + 20 -0.2088944917E+03 -0.67149E-09 0.52575E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944917E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260010731E+02 ( 0.47084E+00/electron) + hartree energy : 0.4595727148E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260585367E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009616555E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483767703E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454570157E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4204008619E+01 ( -0.87584E-01/electron) + V_Coul (planewave) : 0.9191454296E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6803018159E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476843291E+00 + + orbital energies: + 0.6142566E+00 ( 16.715eV) + 0.5949650E+00 ( 16.190eV) + 0.5783272E+00 ( 15.737eV) + 0.5675454E+00 ( 15.444eV) + 0.5564109E+00 ( 15.141eV) + 0.5361673E+00 ( 14.590eV) + 0.5248504E+00 ( 14.282eV) + 0.5208945E+00 ( 14.174eV) + 0.4953056E+00 ( 13.478eV) + 0.4876249E+00 ( 13.269eV) + 0.4720292E+00 ( 12.845eV) + 0.4571740E+00 ( 12.440eV) + 0.4537808E+00 ( 12.348eV) + 0.4340899E+00 ( 11.812eV) + 0.4290652E+00 ( 11.676eV) + 0.4158110E+00 ( 11.315eV) + 0.4109071E+00 ( 11.181eV) + 0.3995577E+00 ( 10.873eV) + 0.3841418E+00 ( 10.453eV) + 0.3591175E+00 ( 9.772eV) + 0.3570746E+00 ( 9.717eV) + 0.3377533E+00 ( 9.191eV) + 0.3277825E+00 ( 8.919eV) + 0.3164385E+00 ( 8.611eV) + 0.2977183E+00 ( 8.101eV) + 0.2974625E+00 ( 8.094eV) + 0.2833151E+00 ( 7.709eV) + 0.2782840E+00 ( 7.573eV) + 0.2527273E+00 ( 6.877eV) + 0.2271578E+00 ( 6.181eV) + 0.2056708E+00 ( 5.597eV) + 0.2021419E+00 ( 5.501eV) + 0.1884220E+00 ( 5.127eV) + 0.1728894E+00 ( 4.705eV) + 0.1587880E+00 ( 4.321eV) + 0.1359331E+00 ( 3.699eV) + -0.7316257E-01 ( -1.991eV) + -0.7759012E-01 ( -2.111eV) + -0.1292886E+00 ( -3.518eV) + -0.1513628E+00 ( -4.119eV) + -0.1521238E+00 ( -4.140eV) + -0.1761033E+00 ( -4.792eV) + -0.1819040E+00 ( -4.950eV) + -0.2468586E+00 ( -6.717eV) + -0.2516960E+00 ( -6.849eV) + -0.2813239E+00 ( -7.655eV) + -0.3035213E+00 ( -8.259eV) + -0.4065927E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944917E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223046E+00 + main loop : 0.527823E+01 + epilogue : 0.363610E-01 + total : 0.553763E+01 + cputime/step: 0.170265E+00 ( 31 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.398815E-01 0.128650E-02 + dot products : 0.103364E+01 0.333432E-01 + geodesic : 0.881232E+00 0.284268E-01 + ffm_dgemm : 0.163703E+00 0.528073E-02 + fmf_dgemm : 0.704999E+00 0.227419E-01 + m_diagonalize : 0.159097E-01 0.513215E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109244E+00 0.352400E-02 + local pseudopotentials : 0.613213E-03 0.197811E-04 + non-local pseudopotentials : 0.140666E+01 0.453762E-01 + hartree potentials : 0.499249E-02 0.161048E-03 + ion-ion interaction : 0.589744E+00 0.190240E-01 + structure factors : 0.456698E-01 0.147322E-02 + phase factors : 0.629425E-04 0.203040E-05 + masking and packing : 0.150798E+00 0.486445E-02 + queue fft : 0.144603E+01 0.466463E-01 + queue fft (serial) : 0.767912E+00 0.247714E-01 + queue fft (message passing): 0.553987E+00 0.178705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:05 2011 <<< +warning: line search wanted E= -208.907472 found E= -208.897187 Giving up search, set alpha= 0.02 + + -------- + Step 140 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209062 5.24362998 3.33591904 + 2 Si 14.0000 4.11522840 5.44183082 7.50809988 + 3 Si 14.0000 1.09445680 9.73242254 4.38041987 + 4 Si 14.0000 4.08286222 0.95303825 6.46359905 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887217 7.61484283 8.96656269 + 7 Mg 12.0000 4.37844684 3.07061797 1.87745623 + 8 O 8.0000 1.00156807 8.18780122 1.87156974 + 9 O 8.0000 4.17575094 2.49765958 8.97244919 + 10 O 8.0000 3.57164638 6.66306950 4.34384247 + 11 O 8.0000 1.60567264 4.02239130 6.50017645 + 12 O 8.0000 1.60398104 4.40190081 0.47357226 + 13 O 8.0000 3.57333797 6.28355998 10.37044666 + 14 O 8.0000 1.71962491 1.35530489 2.72408656 + 15 O 8.0000 3.45769411 9.33015591 8.11993236 + 16 O 8.0000 4.50931824 10.30244272 3.95870963 + 17 O 8.0000 0.66800077 0.38301808 6.88530929 + 18 O 8.0000 -0.01910390 7.30346574 5.85523387 + 19 O 8.0000 5.19642292 3.38199505 4.98878505 + 20 H 1.0000 4.44188445 7.11725812 2.64199943 + 21 H 1.0000 0.73543456 3.56820268 8.20201949 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.776 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.082 gamma= 92.776 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494756 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993221E+03 -0.13116E-06 0.74904E-05 + 20 -0.2088993223E+03 -0.14318E-08 0.47998E-08 + 30 -0.2088993223E+03 -0.88843E-09 0.44629E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993223E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259744860E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596192693E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260627146E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009593157E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483870282E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454713901E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211300237E+01 ( -0.87735E-01/electron) + V_Coul (planewave) : 0.9192385386E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803074320E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477127760E+00 + + orbital energies: + 0.6143239E+00 ( 16.717eV) + 0.5950031E+00 ( 16.191eV) + 0.5783623E+00 ( 15.738eV) + 0.5674877E+00 ( 15.442eV) + 0.5564113E+00 ( 15.141eV) + 0.5359129E+00 ( 14.583eV) + 0.5246576E+00 ( 14.277eV) + 0.5207764E+00 ( 14.171eV) + 0.4952675E+00 ( 13.477eV) + 0.4876763E+00 ( 13.270eV) + 0.4718545E+00 ( 12.840eV) + 0.4570751E+00 ( 12.438eV) + 0.4537647E+00 ( 12.348eV) + 0.4339892E+00 ( 11.810eV) + 0.4290720E+00 ( 11.676eV) + 0.4157786E+00 ( 11.314eV) + 0.4109208E+00 ( 11.182eV) + 0.3995074E+00 ( 10.871eV) + 0.3841168E+00 ( 10.452eV) + 0.3589991E+00 ( 9.769eV) + 0.3570104E+00 ( 9.715eV) + 0.3376166E+00 ( 9.187eV) + 0.3278484E+00 ( 8.921eV) + 0.3163697E+00 ( 8.609eV) + 0.2976565E+00 ( 8.100eV) + 0.2974639E+00 ( 8.094eV) + 0.2832928E+00 ( 7.709eV) + 0.2782577E+00 ( 7.572eV) + 0.2527700E+00 ( 6.878eV) + 0.2271000E+00 ( 6.180eV) + 0.2056836E+00 ( 5.597eV) + 0.2020724E+00 ( 5.499eV) + 0.1884420E+00 ( 5.128eV) + 0.1727572E+00 ( 4.701eV) + 0.1588249E+00 ( 4.322eV) + 0.1359142E+00 ( 3.698eV) + -0.7313795E-01 ( -1.990eV) + -0.7758416E-01 ( -2.111eV) + -0.1292928E+00 ( -3.518eV) + -0.1513197E+00 ( -4.118eV) + -0.1521013E+00 ( -4.139eV) + -0.1760784E+00 ( -4.791eV) + -0.1819114E+00 ( -4.950eV) + -0.2468381E+00 ( -6.717eV) + -0.2516688E+00 ( -6.848eV) + -0.2813037E+00 ( -7.655eV) + -0.3035145E+00 ( -8.259eV) + -0.4065624E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00081 -0.00506 0.00973 ) + 2 Si ( -0.00081 0.00506 -0.00973 ) + 3 Si ( 0.00385 0.00648 -0.00643 ) + 4 Si ( -0.00385 -0.00648 0.00643 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01104 0.00260 -0.00072 ) + 7 Mg ( 0.01104 -0.00260 0.00072 ) + 8 O ( 0.01082 -0.00080 0.00858 ) + 9 O ( -0.01082 0.00080 -0.00858 ) + 10 O ( 0.01465 0.00230 -0.00138 ) + 11 O ( -0.01465 -0.00230 0.00138 ) + 12 O ( 0.01040 -0.01593 -0.01159 ) + 13 O ( -0.01040 0.01593 0.01159 ) + 14 O ( 0.00272 -0.00327 0.02126 ) + 15 O ( -0.00272 0.00327 -0.02126 ) + 16 O ( -0.04230 -0.02055 0.02528 ) + 17 O ( 0.04230 0.02055 -0.02528 ) + 18 O ( 0.01145 0.00542 -0.01788 ) + 19 O ( -0.01145 -0.00542 0.01788 ) + 20 H ( 0.00326 0.01060 -0.00497 ) + 21 H ( -0.00326 -0.01060 0.00497 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102044E+00 + |F|/nion = 0.485925E-02 + max|Fatom|= 0.533936E-01 ( 2.746eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04759 0.03277 -0.03150 ) + ( 0.04800 0.02054 -0.02521 ) + ( -0.02648 -0.01985 0.07733 ) + =================================================== + |S| = 0.12152E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04178 + dE/db = 0.02022 + dE/dc = 0.08073 + dE/dalpha = 0.26263 + dE/dbeta = 0.21545 + dE/dgamma = -0.32943 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305194E+01 + main loop : 0.122291E+02 + epilogue : 0.372100E-01 + total : 0.153182E+02 + cputime/step: 0.254772E+00 ( 48 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.854347E-01 0.177989E-02 + dot products : 0.169247E+01 0.352597E-01 + geodesic : 0.135506E+01 0.282305E-01 + ffm_dgemm : 0.253808E+00 0.528767E-02 + fmf_dgemm : 0.103457E+01 0.215536E-01 + m_diagonalize : 0.252254E-01 0.525529E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169388E+00 0.352891E-02 + local pseudopotentials : 0.454712E-02 0.947316E-04 + non-local pseudopotentials : 0.227638E+01 0.474247E-01 + hartree potentials : 0.754428E-02 0.157172E-03 + ion-ion interaction : 0.182946E+01 0.381137E-01 + structure factors : 0.821991E-01 0.171248E-02 + phase factors : 0.770092E-04 0.160436E-05 + masking and packing : 0.227085E+00 0.473093E-02 + queue fft : 0.213426E+01 0.444637E-01 + queue fft (serial) : 0.117935E+01 0.245699E-01 + queue fft (message passing): 0.779506E+00 0.162397E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 140 -208.89932232 7.5D-03 0.30648 0.10816 0.00021 0.00143 11405.3 + ok ok + + Forcing step in negative mode 1 eval=-4.4D+03 grad= 2.5D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.37 + Restricting overall step due to uphill motion. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987456252389 47.99999999999999 1.2543747610749278E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.307 0.863 > + a2=< -0.083 10.952 0.042 > + a3=< -1.293 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.615 b= 10.952 c= 10.043 + alpha= 89.682 beta= 89.901 gamma= 93.062 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511023 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956285E+03 -0.10919E-04 0.11144E-02 + 20 -0.2088956487E+03 -0.14856E-06 0.86447E-06 + 30 -0.2088956490E+03 -0.32867E-08 0.10922E-07 + 40 -0.2088956490E+03 -0.95618E-09 0.54318E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088956490E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261324396E+02 ( 0.47111E+00/electron) + hartree energy : 0.4600829937E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5261493818E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009279657E+03 ( -0.95680E+01/ion) + + kinetic (planewave) : 0.1484169167E+03 ( 0.30920E+01/electron) + V_local (planewave) : -0.1455688249E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4209136252E+01 ( -0.87690E-01/electron) + V_Coul (planewave) : 0.9201659873E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6804231032E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8476370183E+00 + + orbital energies: + 0.6143164E+00 ( 16.717eV) + 0.5960687E+00 ( 16.220eV) + 0.5778941E+00 ( 15.725eV) + 0.5677956E+00 ( 15.451eV) + 0.5566568E+00 ( 15.148eV) + 0.5355075E+00 ( 14.572eV) + 0.5248502E+00 ( 14.282eV) + 0.5210364E+00 ( 14.178eV) + 0.4958556E+00 ( 13.493eV) + 0.4882782E+00 ( 13.287eV) + 0.4728062E+00 ( 12.866eV) + 0.4582524E+00 ( 12.470eV) + 0.4537580E+00 ( 12.347eV) + 0.4345428E+00 ( 11.825eV) + 0.4283736E+00 ( 11.657eV) + 0.4164295E+00 ( 11.332eV) + 0.4106605E+00 ( 11.175eV) + 0.4001010E+00 ( 10.887eV) + 0.3845190E+00 ( 10.463eV) + 0.3593316E+00 ( 9.778eV) + 0.3580153E+00 ( 9.742eV) + 0.3375722E+00 ( 9.186eV) + 0.3281565E+00 ( 8.930eV) + 0.3168548E+00 ( 8.622eV) + 0.2975673E+00 ( 8.097eV) + 0.2974208E+00 ( 8.093eV) + 0.2833791E+00 ( 7.711eV) + 0.2775148E+00 ( 7.552eV) + 0.2523003E+00 ( 6.865eV) + 0.2271552E+00 ( 6.181eV) + 0.2056996E+00 ( 5.597eV) + 0.2021137E+00 ( 5.500eV) + 0.1884413E+00 ( 5.128eV) + 0.1728368E+00 ( 4.703eV) + 0.1593955E+00 ( 4.337eV) + 0.1359363E+00 ( 3.699eV) + -0.7322630E-01 ( -1.993eV) + -0.7766936E-01 ( -2.114eV) + -0.1283144E+00 ( -3.492eV) + -0.1514958E+00 ( -4.122eV) + -0.1519970E+00 ( -4.136eV) + -0.1760538E+00 ( -4.791eV) + -0.1815807E+00 ( -4.941eV) + -0.2469659E+00 ( -6.720eV) + -0.2520168E+00 ( -6.858eV) + -0.2810993E+00 ( -7.649eV) + -0.3038029E+00 ( -8.267eV) + -0.4065492E+00 ( -11.063eV) + + Total PSPW energy : -0.2088956490E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306353E+01 + main loop : 0.129227E+02 + epilogue : 0.378420E-01 + total : 0.160240E+02 + cputime/step: 0.167827E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.950129E-01 0.123393E-02 + dot products : 0.278291E+01 0.361417E-01 + geodesic : 0.220303E+01 0.286108E-01 + ffm_dgemm : 0.417111E+00 0.541703E-02 + fmf_dgemm : 0.173468E+01 0.225283E-01 + m_diagonalize : 0.401282E-01 0.521146E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271826E+00 0.353021E-02 + local pseudopotentials : 0.555992E-03 0.722068E-05 + non-local pseudopotentials : 0.362147E+01 0.470321E-01 + hartree potentials : 0.119610E-01 0.155337E-03 + ion-ion interaction : 0.118038E+01 0.153296E-01 + structure factors : 0.104046E+00 0.135125E-02 + phase factors : 0.598431E-04 0.777183E-06 + masking and packing : 0.361494E+00 0.469473E-02 + queue fft : 0.366576E+01 0.476073E-01 + queue fft (serial) : 0.192299E+01 0.249739E-01 + queue fft (message passing): 0.142675E+01 0.185292E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:37 2011 <<< + Line search: + step= 0.19 grad=-1.8D-02 hess= 2.0D-01 energy= -208.895649 mode=bracket + new step= 0.04 predicted energy= -208.899716 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.282 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.039 gamma= 92.844 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498332 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967566E+03 -0.61845E-05 0.66007E-03 + 20 -0.2088967683E+03 -0.87976E-07 0.50458E-06 + 30 -0.2088967685E+03 -0.21181E-08 0.66775E-08 + 40 -0.2088967685E+03 -0.88870E-09 0.21347E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967685E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260167237E+02 ( 0.47087E+00/electron) + hartree energy : 0.4597148276E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5260805409E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009520285E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483913735E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454896160E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4209926092E+01 ( -0.87707E-01/electron) + V_Coul (planewave) : 0.9194296552E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803312450E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476887716E+00 + + orbital energies: + 0.6142720E+00 ( 16.715eV) + 0.5952357E+00 ( 16.197eV) + 0.5782062E+00 ( 15.734eV) + 0.5673790E+00 ( 15.439eV) + 0.5564653E+00 ( 15.142eV) + 0.5360139E+00 ( 14.586eV) + 0.5248443E+00 ( 14.282eV) + 0.5208992E+00 ( 14.175eV) + 0.4954259E+00 ( 13.481eV) + 0.4877602E+00 ( 13.273eV) + 0.4721213E+00 ( 12.847eV) + 0.4573881E+00 ( 12.446eV) + 0.4537810E+00 ( 12.348eV) + 0.4341477E+00 ( 11.814eV) + 0.4289418E+00 ( 11.672eV) + 0.4159562E+00 ( 11.319eV) + 0.4108679E+00 ( 11.180eV) + 0.3996597E+00 ( 10.875eV) + 0.3841862E+00 ( 10.454eV) + 0.3591461E+00 ( 9.773eV) + 0.3572732E+00 ( 9.722eV) + 0.3376938E+00 ( 9.189eV) + 0.3278468E+00 ( 8.921eV) + 0.3164931E+00 ( 8.612eV) + 0.2976423E+00 ( 8.099eV) + 0.2974498E+00 ( 8.094eV) + 0.2833058E+00 ( 7.709eV) + 0.2781030E+00 ( 7.568eV) + 0.2526473E+00 ( 6.875eV) + 0.2271545E+00 ( 6.181eV) + 0.2055818E+00 ( 5.594eV) + 0.2021204E+00 ( 5.500eV) + 0.1884208E+00 ( 5.127eV) + 0.1728303E+00 ( 4.703eV) + 0.1589098E+00 ( 4.324eV) + 0.1359306E+00 ( 3.699eV) + -0.7314742E-01 ( -1.990eV) + -0.7760361E-01 ( -2.112eV) + -0.1290560E+00 ( -3.512eV) + -0.1513711E+00 ( -4.119eV) + -0.1520932E+00 ( -4.139eV) + -0.1760899E+00 ( -4.792eV) + -0.1818518E+00 ( -4.948eV) + -0.2468584E+00 ( -6.717eV) + -0.2517480E+00 ( -6.850eV) + -0.2812661E+00 ( -7.654eV) + -0.3036015E+00 ( -8.261eV) + -0.4065778E+00 ( -11.064eV) + + Total PSPW energy : -0.2088967685E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304598E+01 + main loop : 0.122003E+02 + epilogue : 0.367100E-01 + total : 0.152830E+02 + cputime/step: 0.162671E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.922966E-01 0.123062E-02 + dot products : 0.253737E+01 0.338316E-01 + geodesic : 0.219587E+01 0.292783E-01 + ffm_dgemm : 0.394980E+00 0.526640E-02 + fmf_dgemm : 0.165643E+01 0.220857E-01 + m_diagonalize : 0.382335E-01 0.509780E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264451E+00 0.352601E-02 + local pseudopotentials : 0.585079E-03 0.780106E-05 + non-local pseudopotentials : 0.325979E+01 0.434639E-01 + hartree potentials : 0.118046E-01 0.157394E-03 + ion-ion interaction : 0.117946E+01 0.157261E-01 + structure factors : 0.995312E-01 0.132708E-02 + phase factors : 0.679493E-04 0.905991E-06 + masking and packing : 0.340772E+00 0.454363E-02 + queue fft : 0.346263E+01 0.461684E-01 + queue fft (serial) : 0.185016E+01 0.246687E-01 + queue fft (message passing): 0.131647E+01 0.175529E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995852545214 47.99999999999999 4.1474547856523714E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.071 gamma= 92.793 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495633 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944961E+03 -0.31455E-06 0.35597E-04 + 20 -0.2088944967E+03 -0.46123E-08 0.22614E-07 + 30 -0.2088944967E+03 -0.97008E-09 0.15524E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944967E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259908346E+02 ( 0.47081E+00/electron) + hartree energy : 0.4596042875E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260589685E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009575030E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483768256E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454641416E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204209657E+01 ( -0.87588E-01/electron) + V_Coul (planewave) : 0.9192085750E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803024841E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476912862E+00 + + orbital energies: + 0.6142368E+00 ( 16.714eV) + 0.5950059E+00 ( 16.191eV) + 0.5782930E+00 ( 15.736eV) + 0.5675501E+00 ( 15.444eV) + 0.5564226E+00 ( 15.141eV) + 0.5361401E+00 ( 14.589eV) + 0.5248379E+00 ( 14.282eV) + 0.5208547E+00 ( 14.173eV) + 0.4953146E+00 ( 13.478eV) + 0.4876239E+00 ( 13.269eV) + 0.4720031E+00 ( 12.844eV) + 0.4572062E+00 ( 12.441eV) + 0.4537752E+00 ( 12.348eV) + 0.4340628E+00 ( 11.812eV) + 0.4290401E+00 ( 11.675eV) + 0.4158242E+00 ( 11.315eV) + 0.4108936E+00 ( 11.181eV) + 0.3995467E+00 ( 10.872eV) + 0.3841364E+00 ( 10.453eV) + 0.3591000E+00 ( 9.772eV) + 0.3571076E+00 ( 9.717eV) + 0.3377270E+00 ( 9.190eV) + 0.3277883E+00 ( 8.920eV) + 0.3164245E+00 ( 8.610eV) + 0.2977068E+00 ( 8.101eV) + 0.2974623E+00 ( 8.094eV) + 0.2832967E+00 ( 7.709eV) + 0.2782269E+00 ( 7.571eV) + 0.2527081E+00 ( 6.877eV) + 0.2271456E+00 ( 6.181eV) + 0.2056564E+00 ( 5.596eV) + 0.2021378E+00 ( 5.500eV) + 0.1884085E+00 ( 5.127eV) + 0.1728391E+00 ( 4.703eV) + 0.1588176E+00 ( 4.322eV) + 0.1359186E+00 ( 3.699eV) + -0.7316823E-01 ( -1.991eV) + -0.7762097E-01 ( -2.112eV) + -0.1292604E+00 ( -3.517eV) + -0.1513748E+00 ( -4.119eV) + -0.1521456E+00 ( -4.140eV) + -0.1761224E+00 ( -4.793eV) + -0.1819335E+00 ( -4.951eV) + -0.2468699E+00 ( -6.718eV) + -0.2517101E+00 ( -6.849eV) + -0.2813190E+00 ( -7.655eV) + -0.3035730E+00 ( -8.261eV) + -0.4065997E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944967E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305818E+01 + main loop : 0.889520E+01 + epilogue : 0.370400E-01 + total : 0.119904E+02 + cputime/step: 0.161731E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.686636E-01 0.124843E-02 + dot products : 0.175231E+01 0.318601E-01 + geodesic : 0.151954E+01 0.276280E-01 + ffm_dgemm : 0.293160E+00 0.533018E-02 + fmf_dgemm : 0.126828E+01 0.230597E-01 + m_diagonalize : 0.288930E-01 0.525327E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193819E+00 0.352398E-02 + local pseudopotentials : 0.617027E-03 0.112187E-04 + non-local pseudopotentials : 0.240909E+01 0.438016E-01 + hartree potentials : 0.905538E-02 0.164643E-03 + ion-ion interaction : 0.884607E+00 0.160838E-01 + structure factors : 0.730467E-01 0.132812E-02 + phase factors : 0.641346E-04 0.116608E-05 + masking and packing : 0.255555E+00 0.464645E-02 + queue fft : 0.251578E+01 0.457414E-01 + queue fft (serial) : 0.135693E+01 0.246715E-01 + queue fft (message passing): 0.947175E+00 0.172214E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.759 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493890 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068062E+03 -0.56831E-06 0.33749E-04 + 20 -0.2089068073E+03 -0.65584E-08 0.25447E-07 + 30 -0.2089068073E+03 -0.91899E-09 0.28981E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068073E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259490111E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596535404E+02 ( 0.95761E+00/electron) + exc-corr energy : -0.5260717225E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009611225E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484023934E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454858199E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220440071E+01 ( -0.87926E-01/electron) + V_Coul (planewave) : 0.9193070808E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803194041E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477457096E+00 + + orbital energies: + 0.6142858E+00 ( 16.716eV) + 0.5948743E+00 ( 16.187eV) + 0.5784813E+00 ( 15.741eV) + 0.5674489E+00 ( 15.441eV) + 0.5562544E+00 ( 15.137eV) + 0.5354617E+00 ( 14.571eV) + 0.5245089E+00 ( 14.273eV) + 0.5206898E+00 ( 14.169eV) + 0.4952105E+00 ( 13.475eV) + 0.4877687E+00 ( 13.273eV) + 0.4719067E+00 ( 12.841eV) + 0.4570191E+00 ( 12.436eV) + 0.4537334E+00 ( 12.347eV) + 0.4339163E+00 ( 11.808eV) + 0.4292200E+00 ( 11.680eV) + 0.4156588E+00 ( 11.311eV) + 0.4108527E+00 ( 11.180eV) + 0.3995136E+00 ( 10.871eV) + 0.3841023E+00 ( 10.452eV) + 0.3589440E+00 ( 9.767eV) + 0.3569370E+00 ( 9.713eV) + 0.3375418E+00 ( 9.185eV) + 0.3278664E+00 ( 8.922eV) + 0.3162557E+00 ( 8.606eV) + 0.2974564E+00 ( 8.094eV) + 0.2974354E+00 ( 8.094eV) + 0.2832023E+00 ( 7.706eV) + 0.2783615E+00 ( 7.575eV) + 0.2528622E+00 ( 6.881eV) + 0.2270903E+00 ( 6.179eV) + 0.2056973E+00 ( 5.597eV) + 0.2019908E+00 ( 5.496eV) + 0.1883660E+00 ( 5.126eV) + 0.1727446E+00 ( 4.701eV) + 0.1587099E+00 ( 4.319eV) + 0.1358478E+00 ( 3.697eV) + -0.7307205E-01 ( -1.988eV) + -0.7750917E-01 ( -2.109eV) + -0.1292925E+00 ( -3.518eV) + -0.1512444E+00 ( -4.116eV) + -0.1520398E+00 ( -4.137eV) + -0.1760544E+00 ( -4.791eV) + -0.1818989E+00 ( -4.950eV) + -0.2467742E+00 ( -6.715eV) + -0.2515866E+00 ( -6.846eV) + -0.2812721E+00 ( -7.654eV) + -0.3034759E+00 ( -8.258eV) + -0.4065462E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068073E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304392E+01 + main loop : 0.861603E+01 + epilogue : 0.374942E-01 + total : 0.116974E+02 + cputime/step: 0.153858E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.689332E-01 0.123095E-02 + dot products : 0.168301E+01 0.300538E-01 + geodesic : 0.159166E+01 0.284225E-01 + ffm_dgemm : 0.296783E+00 0.529969E-02 + fmf_dgemm : 0.120018E+01 0.214318E-01 + m_diagonalize : 0.297151E-01 0.530626E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197478E+00 0.352640E-02 + local pseudopotentials : 0.585079E-03 0.104478E-04 + non-local pseudopotentials : 0.214677E+01 0.383352E-01 + hartree potentials : 0.876760E-02 0.156564E-03 + ion-ion interaction : 0.884928E+00 0.158023E-01 + structure factors : 0.700016E-01 0.125003E-02 + phase factors : 0.610352E-04 0.108991E-05 + masking and packing : 0.245495E+00 0.438383E-02 + queue fft : 0.246994E+01 0.441061E-01 + queue fft (serial) : 0.137414E+01 0.245381E-01 + queue fft (message passing): 0.891413E+00 0.159181E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995903714874 47.99999999999999 4.0962851258541377E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.841 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.114 gamma= 92.725 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006135E+03 -0.24029E-06 0.20970E-04 + 20 -0.2089006139E+03 -0.35498E-08 0.17292E-07 + 30 -0.2089006139E+03 -0.67415E-09 0.11852E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006139E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259335587E+02 ( 0.47069E+00/electron) + hartree energy : 0.4595321721E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260483285E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009647179E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483820763E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454552785E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211078248E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9190643442E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802879818E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477352762E+00 + + orbital energies: + 0.6143794E+00 ( 16.718eV) + 0.5947009E+00 ( 16.183eV) + 0.5786844E+00 ( 15.747eV) + 0.5675631E+00 ( 15.444eV) + 0.5562389E+00 ( 15.136eV) + 0.5354608E+00 ( 14.571eV) + 0.5245663E+00 ( 14.274eV) + 0.5206446E+00 ( 14.168eV) + 0.4953007E+00 ( 13.478eV) + 0.4877569E+00 ( 13.273eV) + 0.4718763E+00 ( 12.841eV) + 0.4569037E+00 ( 12.433eV) + 0.4538256E+00 ( 12.349eV) + 0.4339250E+00 ( 11.808eV) + 0.4293096E+00 ( 11.682eV) + 0.4155514E+00 ( 11.308eV) + 0.4108395E+00 ( 11.180eV) + 0.3994946E+00 ( 10.871eV) + 0.3840355E+00 ( 10.450eV) + 0.3589239E+00 ( 9.767eV) + 0.3568005E+00 ( 9.709eV) + 0.3375820E+00 ( 9.186eV) + 0.3278575E+00 ( 8.922eV) + 0.3161719E+00 ( 8.604eV) + 0.2974801E+00 ( 8.095eV) + 0.2974491E+00 ( 8.094eV) + 0.2831611E+00 ( 7.705eV) + 0.2784466E+00 ( 7.577eV) + 0.2529000E+00 ( 6.882eV) + 0.2272493E+00 ( 6.184eV) + 0.2057322E+00 ( 5.598eV) + 0.2019832E+00 ( 5.496eV) + 0.1883357E+00 ( 5.125eV) + 0.1727047E+00 ( 4.700eV) + 0.1585744E+00 ( 4.315eV) + 0.1358072E+00 ( 3.696eV) + -0.7313230E-01 ( -1.990eV) + -0.7756031E-01 ( -2.111eV) + -0.1294515E+00 ( -3.523eV) + -0.1512914E+00 ( -4.117eV) + -0.1521226E+00 ( -4.139eV) + -0.1761074E+00 ( -4.792eV) + -0.1819850E+00 ( -4.952eV) + -0.2468321E+00 ( -6.717eV) + -0.2516179E+00 ( -6.847eV) + -0.2813491E+00 ( -7.656eV) + -0.3034871E+00 ( -8.258eV) + -0.4066020E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006139E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305831E+01 + main loop : 0.868325E+01 + epilogue : 0.388601E-01 + total : 0.117804E+02 + cputime/step: 0.155058E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.696363E-01 0.124351E-02 + dot products : 0.171361E+01 0.306002E-01 + geodesic : 0.145455E+01 0.259741E-01 + ffm_dgemm : 0.291204E+00 0.520008E-02 + fmf_dgemm : 0.120149E+01 0.214551E-01 + m_diagonalize : 0.286379E-01 0.511391E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197624E+00 0.352901E-02 + local pseudopotentials : 0.591040E-03 0.105543E-04 + non-local pseudopotentials : 0.230180E+01 0.411035E-01 + hartree potentials : 0.871682E-02 0.155658E-03 + ion-ion interaction : 0.885148E+00 0.158062E-01 + structure factors : 0.718324E-01 0.128272E-02 + phase factors : 0.641346E-04 0.114526E-05 + masking and packing : 0.251705E+00 0.449473E-02 + queue fft : 0.252482E+01 0.450860E-01 + queue fft (serial) : 0.137577E+01 0.245674E-01 + queue fft (message passing): 0.939349E+00 0.167741E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:27 2011 <<< +warning: line search wanted E= -208.899716 found E= -208.896768 Flipped sign to alpha=-0.01 + + -------- + Step 141 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209703 5.24415726 3.33555906 + 2 Si 14.0000 4.11535616 5.44324164 7.50730867 + 3 Si 14.0000 1.09441905 9.73294411 4.38015051 + 4 Si 14.0000 4.08303414 0.95445479 6.46271721 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886061 7.61543232 8.96621013 + 7 Mg 12.0000 4.37859258 3.07196659 1.87665760 + 8 O 8.0000 1.00171486 8.18847573 1.87116502 + 9 O 8.0000 4.17573834 2.49892317 8.97170271 + 10 O 8.0000 3.57162847 6.66415010 4.34332482 + 11 O 8.0000 1.60582472 4.02324881 6.49954291 + 12 O 8.0000 1.60381707 4.40222400 0.47344848 + 13 O 8.0000 3.57363612 6.28517490 10.36941925 + 14 O 8.0000 1.71970927 1.35585388 2.72364665 + 15 O 8.0000 3.45774392 9.33154503 8.11922108 + 16 O 8.0000 4.50966276 10.30410275 3.95775505 + 17 O 8.0000 0.66779043 0.38329616 6.88511268 + 18 O 8.0000 -0.01926998 7.30358333 5.85523102 + 19 O 8.0000 5.19672317 3.38381558 4.98763671 + 20 H 1.0000 4.44224436 7.11877171 2.64143286 + 21 H 1.0000 0.73520884 3.56862719 8.20143486 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.759 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.092 gamma= 92.759 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493890 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068067E+03 -0.28634E-06 0.21546E-04 + 20 -0.2089068073E+03 -0.38265E-08 0.20805E-07 + 30 -0.2089068073E+03 -0.86354E-09 0.12868E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068073E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259490403E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596535675E+02 ( 0.95761E+00/electron) + exc-corr energy : -0.5260717285E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009611225E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484023949E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454858277E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220435831E+01 ( -0.87926E-01/electron) + V_Coul (planewave) : 0.9193071351E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803194081E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477456914E+00 + + orbital energies: + 0.6142860E+00 ( 16.716eV) + 0.5948741E+00 ( 16.187eV) + 0.5784811E+00 ( 15.741eV) + 0.5674489E+00 ( 15.441eV) + 0.5562546E+00 ( 15.137eV) + 0.5354616E+00 ( 14.571eV) + 0.5245090E+00 ( 14.273eV) + 0.5206897E+00 ( 14.169eV) + 0.4952106E+00 ( 13.475eV) + 0.4877688E+00 ( 13.273eV) + 0.4719070E+00 ( 12.841eV) + 0.4570192E+00 ( 12.436eV) + 0.4537331E+00 ( 12.347eV) + 0.4339165E+00 ( 11.808eV) + 0.4292202E+00 ( 11.680eV) + 0.4156585E+00 ( 11.311eV) + 0.4108526E+00 ( 11.180eV) + 0.3995134E+00 ( 10.871eV) + 0.3841022E+00 ( 10.452eV) + 0.3589443E+00 ( 9.767eV) + 0.3569367E+00 ( 9.713eV) + 0.3375418E+00 ( 9.185eV) + 0.3278666E+00 ( 8.922eV) + 0.3162554E+00 ( 8.606eV) + 0.2974564E+00 ( 8.094eV) + 0.2974354E+00 ( 8.094eV) + 0.2832026E+00 ( 7.706eV) + 0.2783615E+00 ( 7.575eV) + 0.2528622E+00 ( 6.881eV) + 0.2270903E+00 ( 6.179eV) + 0.2056973E+00 ( 5.597eV) + 0.2019909E+00 ( 5.496eV) + 0.1883661E+00 ( 5.126eV) + 0.1727451E+00 ( 4.701eV) + 0.1587102E+00 ( 4.319eV) + 0.1358480E+00 ( 3.697eV) + -0.7307221E-01 ( -1.988eV) + -0.7750926E-01 ( -2.109eV) + -0.1292927E+00 ( -3.518eV) + -0.1512446E+00 ( -4.116eV) + -0.1520399E+00 ( -4.137eV) + -0.1760542E+00 ( -4.791eV) + -0.1818986E+00 ( -4.950eV) + -0.2467744E+00 ( -6.715eV) + -0.2515864E+00 ( -6.846eV) + -0.2812720E+00 ( -7.654eV) + -0.3034758E+00 ( -8.258eV) + -0.4065459E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068073E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00067 -0.00517 0.00986 ) + 2 Si ( -0.00067 0.00517 -0.00986 ) + 3 Si ( 0.00232 0.00560 -0.00574 ) + 4 Si ( -0.00232 -0.00560 0.00574 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01093 0.00275 -0.00071 ) + 7 Mg ( 0.01093 -0.00275 0.00071 ) + 8 O ( 0.01629 0.00220 0.00599 ) + 9 O ( -0.01629 -0.00220 -0.00599 ) + 10 O ( 0.00801 -0.00106 0.00176 ) + 11 O ( -0.00801 0.00106 -0.00176 ) + 12 O ( 0.00224 -0.02049 -0.00769 ) + 13 O ( -0.00224 0.02049 0.00769 ) + 14 O ( 0.00325 -0.00272 0.02102 ) + 15 O ( -0.00325 0.00272 -0.02102 ) + 16 O ( -0.04076 -0.01994 0.02461 ) + 17 O ( 0.04076 0.01994 -0.02461 ) + 18 O ( 0.00828 0.00361 -0.01647 ) + 19 O ( -0.00828 -0.00361 0.01647 ) + 20 H ( 0.00353 0.01079 -0.00517 ) + 21 H ( -0.00353 -0.01079 0.00517 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981096E-01 + |F|/nion = 0.467188E-02 + max|Fatom|= 0.516191E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04666 0.03254 -0.03106 ) + ( 0.04775 0.02073 -0.02480 ) + ( -0.02586 -0.01948 0.07768 ) + =================================================== + |S| = 0.12086E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04097 + dE/db = 0.02042 + dE/dc = 0.08103 + dE/dalpha = 0.25821 + dE/dbeta = 0.21056 + dE/dgamma = -0.32745 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304459E+01 + main loop : 0.135357E+02 + epilogue : 0.370131E-01 + total : 0.166173E+02 + cputime/step: 0.241710E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.950933E-01 0.169809E-02 + dot products : 0.203370E+01 0.363160E-01 + geodesic : 0.159010E+01 0.283946E-01 + ffm_dgemm : 0.290730E+00 0.519160E-02 + fmf_dgemm : 0.118412E+01 0.211450E-01 + m_diagonalize : 0.290458E-01 0.518675E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197425E+00 0.352545E-02 + local pseudopotentials : 0.439906E-02 0.785547E-04 + non-local pseudopotentials : 0.266861E+01 0.476537E-01 + hartree potentials : 0.899935E-02 0.160703E-03 + ion-ion interaction : 0.182957E+01 0.326708E-01 + structure factors : 0.900562E-01 0.160815E-02 + phase factors : 0.691414E-04 0.123467E-05 + masking and packing : 0.270047E+00 0.482226E-02 + queue fft : 0.256052E+01 0.457235E-01 + queue fft (serial) : 0.138664E+01 0.247615E-01 + queue fft (message passing): 0.952775E+00 0.170138E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 141 -208.90680727 -7.5D-03 0.29781 0.10494 0.00027 0.00192 11488.7 + ok + + Forcing step in negative mode 1 eval=-1.5D+03 grad=-9.0D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.39 + Restricting overall step due to uphill motion. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974455641051 48.00000000000001 2.5544358948792478E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.331 0.877 > + a2=< -0.084 10.950 0.042 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.615 b= 10.950 c= 10.043 + alpha= 89.670 beta= 89.766 gamma= 93.272 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62527961 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088998162E+03 -0.36724E-04 0.37717E-02 + 20 -0.2088998849E+03 -0.52547E-06 0.29400E-05 + 30 -0.2088998860E+03 -0.11838E-07 0.41449E-07 + 40 -0.2088998860E+03 -0.99882E-09 0.34661E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088998860E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2261985234E+02 ( 0.47125E+00/electron) + hartree energy : 0.4605279674E+02 ( 0.95943E+00/electron) + exc-corr energy : -0.5262214652E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2008967647E+03 ( -0.95665E+01/ion) + + kinetic (planewave) : 0.1484535214E+03 ( 0.30928E+01/electron) + V_local (planewave) : -0.1456713296E+03 ( -0.30348E+01/electron) + V_nl (planewave) : -0.4215963406E+01 ( -0.87833E-01/electron) + V_Coul (planewave) : 0.9210559349E+02 ( 0.19189E+01/electron) + V_xc. (planewave) : -0.6805196957E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8476300722E+00 + + orbital energies: + 0.6142395E+00 ( 16.714eV) + 0.5967811E+00 ( 16.239eV) + 0.5772640E+00 ( 15.708eV) + 0.5681984E+00 ( 15.462eV) + 0.5569614E+00 ( 15.156eV) + 0.5351859E+00 ( 14.563eV) + 0.5249020E+00 ( 14.283eV) + 0.5211716E+00 ( 14.182eV) + 0.4961636E+00 ( 13.501eV) + 0.4887909E+00 ( 13.301eV) + 0.4732641E+00 ( 12.878eV) + 0.4590658E+00 ( 12.492eV) + 0.4536917E+00 ( 12.346eV) + 0.4346991E+00 ( 11.829eV) + 0.4277177E+00 ( 11.639eV) + 0.4169813E+00 ( 11.347eV) + 0.4105016E+00 ( 11.170eV) + 0.4002752E+00 ( 10.892eV) + 0.3848202E+00 ( 10.472eV) + 0.3594663E+00 ( 9.782eV) + 0.3586910E+00 ( 9.761eV) + 0.3372973E+00 ( 9.178eV) + 0.3282697E+00 ( 8.933eV) + 0.3170000E+00 ( 8.626eV) + 0.2975552E+00 ( 8.097eV) + 0.2972419E+00 ( 8.088eV) + 0.2834386E+00 ( 7.713eV) + 0.2770347E+00 ( 7.539eV) + 0.2519998E+00 ( 6.857eV) + 0.2270999E+00 ( 6.180eV) + 0.2055733E+00 ( 5.594eV) + 0.2020559E+00 ( 5.498eV) + 0.1884597E+00 ( 5.128eV) + 0.1727464E+00 ( 4.701eV) + 0.1597838E+00 ( 4.348eV) + 0.1358747E+00 ( 3.697eV) + -0.7323449E-01 ( -1.993eV) + -0.7768119E-01 ( -2.114eV) + -0.1275507E+00 ( -3.471eV) + -0.1516173E+00 ( -4.126eV) + -0.1519505E+00 ( -4.135eV) + -0.1760631E+00 ( -4.791eV) + -0.1813641E+00 ( -4.935eV) + -0.2470502E+00 ( -6.723eV) + -0.2522282E+00 ( -6.864eV) + -0.2809363E+00 ( -7.645eV) + -0.3041059E+00 ( -8.275eV) + -0.4065553E+00 ( -11.063eV) + + Total PSPW energy : -0.2088998860E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306327E+01 + main loop : 0.130502E+02 + epilogue : 0.387452E-01 + total : 0.161522E+02 + cputime/step: 0.155359E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102418E+00 0.121926E-02 + dot products : 0.266362E+01 0.317097E-01 + geodesic : 0.225888E+01 0.268914E-01 + ffm_dgemm : 0.440815E+00 0.524780E-02 + fmf_dgemm : 0.179440E+01 0.213619E-01 + m_diagonalize : 0.425763E-01 0.506861E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296157E+00 0.352568E-02 + local pseudopotentials : 0.581980E-03 0.692833E-05 + non-local pseudopotentials : 0.348306E+01 0.414650E-01 + hartree potentials : 0.126665E-01 0.150791E-03 + ion-ion interaction : 0.117983E+01 0.140456E-01 + structure factors : 0.104135E+00 0.123971E-02 + phase factors : 0.698566E-04 0.831627E-06 + masking and packing : 0.375098E+00 0.446546E-02 + queue fft : 0.382322E+01 0.455145E-01 + queue fft (serial) : 0.206435E+01 0.245756E-01 + queue fft (message passing): 0.142852E+01 0.170061E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:00 2011 <<< + Line search: + step= 0.35 grad=-1.5D-02 hess= 9.8D-02 energy= -208.899886 mode=bracket + new step= 0.08 predicted energy= -208.907395 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995536221761 48.00000000000000 4.4637782394829628E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.285 0.850 > + a2=< -0.082 10.953 0.041 > + a3=< -1.296 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.021 gamma= 92.871 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500465 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088953706E+03 -0.21487E-04 0.23259E-02 + 20 -0.2088954114E+03 -0.31696E-06 0.17283E-05 + 30 -0.2088954120E+03 -0.72522E-08 0.25005E-07 + 40 -0.2088954121E+03 -0.92629E-09 0.19090E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954121E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260233568E+02 ( 0.47088E+00/electron) + hartree energy : 0.4597541959E+02 ( 0.95782E+00/electron) + exc-corr energy : -0.5260847265E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009475512E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483894984E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454976501E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4206656054E+01 ( -0.87639E-01/electron) + V_Coul (planewave) : 0.9195083917E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803369566E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476823769E+00 + + orbital energies: + 0.6142730E+00 ( 16.715eV) + 0.5953971E+00 ( 16.202eV) + 0.5780985E+00 ( 15.731eV) + 0.5675145E+00 ( 15.443eV) + 0.5564695E+00 ( 15.142eV) + 0.5358908E+00 ( 14.582eV) + 0.5247841E+00 ( 14.280eV) + 0.5209252E+00 ( 14.175eV) + 0.4954263E+00 ( 13.481eV) + 0.4878599E+00 ( 13.275eV) + 0.4722909E+00 ( 12.852eV) + 0.4575507E+00 ( 12.451eV) + 0.4537586E+00 ( 12.347eV) + 0.4341640E+00 ( 11.814eV) + 0.4288470E+00 ( 11.670eV) + 0.4159856E+00 ( 11.320eV) + 0.4108347E+00 ( 11.179eV) + 0.3997384E+00 ( 10.878eV) + 0.3842278E+00 ( 10.455eV) + 0.3590996E+00 ( 9.772eV) + 0.3573695E+00 ( 9.725eV) + 0.3376543E+00 ( 9.188eV) + 0.3280051E+00 ( 8.926eV) + 0.3165007E+00 ( 8.612eV) + 0.2975905E+00 ( 8.098eV) + 0.2974616E+00 ( 8.094eV) + 0.2832958E+00 ( 7.709eV) + 0.2779813E+00 ( 7.564eV) + 0.2525785E+00 ( 6.873eV) + 0.2271331E+00 ( 6.181eV) + 0.2055935E+00 ( 5.595eV) + 0.2020900E+00 ( 5.499eV) + 0.1884549E+00 ( 5.128eV) + 0.1728483E+00 ( 4.703eV) + 0.1590032E+00 ( 4.327eV) + 0.1359227E+00 ( 3.699eV) + -0.7320930E-01 ( -1.992eV) + -0.7767089E-01 ( -2.114eV) + -0.1289744E+00 ( -3.510eV) + -0.1514174E+00 ( -4.120eV) + -0.1521167E+00 ( -4.139eV) + -0.1760810E+00 ( -4.791eV) + -0.1818263E+00 ( -4.948eV) + -0.2468898E+00 ( -6.718eV) + -0.2517951E+00 ( -6.852eV) + -0.2812674E+00 ( -7.654eV) + -0.3036380E+00 ( -8.262eV) + -0.4065650E+00 ( -11.063eV) + + Total PSPW energy : -0.2088954121E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305849E+01 + main loop : 0.123038E+02 + epilogue : 0.370181E-01 + total : 0.153993E+02 + cputime/step: 0.150046E+00 ( 82 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.101069E+00 0.123255E-02 + dot products : 0.228530E+01 0.278695E-01 + geodesic : 0.220562E+01 0.268978E-01 + ffm_dgemm : 0.427025E+00 0.520762E-02 + fmf_dgemm : 0.181208E+01 0.220985E-01 + m_diagonalize : 0.411954E-01 0.502383E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289365E+00 0.352885E-02 + local pseudopotentials : 0.603914E-03 0.736481E-05 + non-local pseudopotentials : 0.308792E+01 0.376576E-01 + hartree potentials : 0.125911E-01 0.153550E-03 + ion-ion interaction : 0.118083E+01 0.144004E-01 + structure factors : 0.948076E-01 0.115619E-02 + phase factors : 0.700951E-04 0.854818E-06 + masking and packing : 0.379152E+00 0.462380E-02 + queue fft : 0.368241E+01 0.449075E-01 + queue fft (serial) : 0.202404E+01 0.246834E-01 + queue fft (message passing): 0.136133E+01 0.166016E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995839250131 47.99999999999999 4.1607498694418155E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.074 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495488 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944295E+03 -0.10886E-05 0.10382E-03 + 20 -0.2088944316E+03 -0.16540E-07 0.90095E-07 + 30 -0.2088944316E+03 -0.35119E-09 0.12942E-08 + 40 -0.2088944316E+03 -0.22075E-09 0.13504E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944316E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259858145E+02 ( 0.47080E+00/electron) + hartree energy : 0.4595953188E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260566084E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009577558E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483756775E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454622365E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203987839E+01 ( -0.87583E-01/electron) + V_Coul (planewave) : 0.9191906376E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802993548E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476934910E+00 + + orbital energies: + 0.6142330E+00 ( 16.714eV) + 0.5949860E+00 ( 16.191eV) + 0.5782970E+00 ( 15.736eV) + 0.5675421E+00 ( 15.444eV) + 0.5564158E+00 ( 15.141eV) + 0.5361483E+00 ( 14.589eV) + 0.5248347E+00 ( 14.282eV) + 0.5208478E+00 ( 14.173eV) + 0.4952997E+00 ( 13.478eV) + 0.4876088E+00 ( 13.269eV) + 0.4719883E+00 ( 12.844eV) + 0.4571862E+00 ( 12.441eV) + 0.4537730E+00 ( 12.348eV) + 0.4340484E+00 ( 11.811eV) + 0.4290520E+00 ( 11.675eV) + 0.4158088E+00 ( 11.315eV) + 0.4108967E+00 ( 11.181eV) + 0.3995328E+00 ( 10.872eV) + 0.3841269E+00 ( 10.453eV) + 0.3590906E+00 ( 9.771eV) + 0.3570872E+00 ( 9.717eV) + 0.3377284E+00 ( 9.190eV) + 0.3277821E+00 ( 8.919eV) + 0.3164143E+00 ( 8.610eV) + 0.2977098E+00 ( 8.101eV) + 0.2974589E+00 ( 8.094eV) + 0.2832932E+00 ( 7.709eV) + 0.2782374E+00 ( 7.571eV) + 0.2527139E+00 ( 6.877eV) + 0.2271426E+00 ( 6.181eV) + 0.2056525E+00 ( 5.596eV) + 0.2021354E+00 ( 5.500eV) + 0.1884080E+00 ( 5.127eV) + 0.1728364E+00 ( 4.703eV) + 0.1588053E+00 ( 4.321eV) + 0.1359150E+00 ( 3.698eV) + -0.7316992E-01 ( -1.991eV) + -0.7762528E-01 ( -2.112eV) + -0.1292797E+00 ( -3.518eV) + -0.1513755E+00 ( -4.119eV) + -0.1521539E+00 ( -4.140eV) + -0.1761243E+00 ( -4.793eV) + -0.1819442E+00 ( -4.951eV) + -0.2468689E+00 ( -6.718eV) + -0.2517052E+00 ( -6.849eV) + -0.2813263E+00 ( -7.655eV) + -0.3035721E+00 ( -8.261eV) + -0.4066014E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944316E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305662E+01 + main loop : 0.118096E+02 + epilogue : 0.366969E-01 + total : 0.149029E+02 + cputime/step: 0.161775E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.904155E-01 0.123857E-02 + dot products : 0.232717E+01 0.318791E-01 + geodesic : 0.203185E+01 0.278336E-01 + ffm_dgemm : 0.377194E+00 0.516705E-02 + fmf_dgemm : 0.166261E+01 0.227755E-01 + m_diagonalize : 0.368369E-01 0.504615E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257347E+00 0.352530E-02 + local pseudopotentials : 0.608921E-03 0.834138E-05 + non-local pseudopotentials : 0.318325E+01 0.436062E-01 + hartree potentials : 0.118370E-01 0.162151E-03 + ion-ion interaction : 0.117977E+01 0.161612E-01 + structure factors : 0.965476E-01 0.132257E-02 + phase factors : 0.641346E-04 0.878556E-06 + masking and packing : 0.341114E+00 0.467280E-02 + queue fft : 0.337726E+01 0.462639E-01 + queue fft (serial) : 0.180522E+01 0.247290E-01 + queue fft (message passing): 0.128530E+01 0.176069E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995888643013 47.99999999999999 4.1113569871242817E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.841 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.110 gamma= 92.731 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492322 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006742E+03 -0.11461E-05 0.69369E-04 + 20 -0.2089006762E+03 -0.13709E-07 0.61185E-07 + 30 -0.2089006763E+03 -0.86440E-09 0.79963E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006763E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259385538E+02 ( 0.47071E+00/electron) + hartree energy : 0.4595410142E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260506671E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009644717E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483832116E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454571601E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211290830E+01 ( -0.87735E-01/electron) + V_Coul (planewave) : 0.9190820283E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802910817E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477330749E+00 + + orbital energies: + 0.6143830E+00 ( 16.718eV) + 0.5947202E+00 ( 16.183eV) + 0.5786800E+00 ( 15.747eV) + 0.5675709E+00 ( 15.445eV) + 0.5562458E+00 ( 15.136eV) + 0.5354527E+00 ( 14.571eV) + 0.5245691E+00 ( 14.274eV) + 0.5206513E+00 ( 14.168eV) + 0.4953157E+00 ( 13.478eV) + 0.4877719E+00 ( 13.273eV) + 0.4718913E+00 ( 12.841eV) + 0.4569236E+00 ( 12.434eV) + 0.4538276E+00 ( 12.349eV) + 0.4339396E+00 ( 11.808eV) + 0.4292981E+00 ( 11.682eV) + 0.4155666E+00 ( 11.308eV) + 0.4108363E+00 ( 11.180eV) + 0.3995085E+00 ( 10.871eV) + 0.3840448E+00 ( 10.450eV) + 0.3589334E+00 ( 9.767eV) + 0.3568205E+00 ( 9.710eV) + 0.3375804E+00 ( 9.186eV) + 0.3278640E+00 ( 8.922eV) + 0.3161820E+00 ( 8.604eV) + 0.2974834E+00 ( 8.095eV) + 0.2974463E+00 ( 8.094eV) + 0.2831646E+00 ( 7.705eV) + 0.2784361E+00 ( 7.577eV) + 0.2528940E+00 ( 6.882eV) + 0.2272524E+00 ( 6.184eV) + 0.2057361E+00 ( 5.598eV) + 0.2019857E+00 ( 5.496eV) + 0.1883363E+00 ( 5.125eV) + 0.1727078E+00 ( 4.700eV) + 0.1585869E+00 ( 4.315eV) + 0.1358110E+00 ( 3.696eV) + -0.7313109E-01 ( -1.990eV) + -0.7755616E-01 ( -2.110eV) + -0.1294326E+00 ( -3.522eV) + -0.1512909E+00 ( -4.117eV) + -0.1521144E+00 ( -4.139eV) + -0.1761055E+00 ( -4.792eV) + -0.1819740E+00 ( -4.952eV) + -0.2468335E+00 ( -6.717eV) + -0.2516228E+00 ( -6.847eV) + -0.2813416E+00 ( -7.656eV) + -0.3034879E+00 ( -8.258eV) + -0.4066000E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006763E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306266E+01 + main loop : 0.956751E+01 + epilogue : 0.376520E-01 + total : 0.126678E+02 + cputime/step: 0.154315E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.767715E-01 0.123825E-02 + dot products : 0.188595E+01 0.304186E-01 + geodesic : 0.169059E+01 0.272675E-01 + ffm_dgemm : 0.326099E+00 0.525966E-02 + fmf_dgemm : 0.136023E+01 0.219393E-01 + m_diagonalize : 0.319467E-01 0.515269E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218850E+00 0.352984E-02 + local pseudopotentials : 0.575066E-03 0.927525E-05 + non-local pseudopotentials : 0.250456E+01 0.403962E-01 + hartree potentials : 0.992537E-02 0.160087E-03 + ion-ion interaction : 0.885447E+00 0.142814E-01 + structure factors : 0.757487E-01 0.122175E-02 + phase factors : 0.720024E-04 0.116133E-05 + masking and packing : 0.274611E+00 0.442921E-02 + queue fft : 0.279738E+01 0.451191E-01 + queue fft (serial) : 0.152579E+01 0.246096E-01 + queue fft (message passing): 0.103787E+01 0.167398E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990982541965 48.00000000000000 9.0174580350321776E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.074 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495488 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944421E+03 -0.10849E-05 0.62148E-04 + 20 -0.2088944440E+03 -0.12603E-07 0.55885E-07 + 30 -0.2088944440E+03 -0.76010E-09 0.70220E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944440E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259862449E+02 ( 0.47080E+00/electron) + hartree energy : 0.4595859847E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5260560096E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009587246E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483754506E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454602894E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203878149E+01 ( -0.87581E-01/electron) + V_Coul (planewave) : 0.9191719694E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802985548E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476929681E+00 + + orbital energies: + 0.6142376E+00 ( 16.714eV) + 0.5949676E+00 ( 16.190eV) + 0.5783034E+00 ( 15.737eV) + 0.5675315E+00 ( 15.443eV) + 0.5564044E+00 ( 15.141eV) + 0.5361490E+00 ( 14.589eV) + 0.5248375E+00 ( 14.282eV) + 0.5208606E+00 ( 14.173eV) + 0.4952955E+00 ( 13.478eV) + 0.4876045E+00 ( 13.268eV) + 0.4719991E+00 ( 12.844eV) + 0.4571679E+00 ( 12.440eV) + 0.4537701E+00 ( 12.348eV) + 0.4340578E+00 ( 11.811eV) + 0.4290552E+00 ( 11.675eV) + 0.4157993E+00 ( 11.315eV) + 0.4108972E+00 ( 11.181eV) + 0.3995377E+00 ( 10.872eV) + 0.3841255E+00 ( 10.453eV) + 0.3590958E+00 ( 9.772eV) + 0.3570758E+00 ( 9.717eV) + 0.3377370E+00 ( 9.190eV) + 0.3277751E+00 ( 8.919eV) + 0.3164144E+00 ( 8.610eV) + 0.2977117E+00 ( 8.101eV) + 0.2974597E+00 ( 8.094eV) + 0.2833004E+00 ( 7.709eV) + 0.2782529E+00 ( 7.572eV) + 0.2527181E+00 ( 6.877eV) + 0.2271445E+00 ( 6.181eV) + 0.2056564E+00 ( 5.596eV) + 0.2021352E+00 ( 5.500eV) + 0.1884170E+00 ( 5.127eV) + 0.1728453E+00 ( 4.703eV) + 0.1587809E+00 ( 4.321eV) + 0.1359212E+00 ( 3.699eV) + -0.7316966E-01 ( -1.991eV) + -0.7761897E-01 ( -2.112eV) + -0.1292966E+00 ( -3.518eV) + -0.1513851E+00 ( -4.119eV) + -0.1521512E+00 ( -4.140eV) + -0.1761186E+00 ( -4.792eV) + -0.1819358E+00 ( -4.951eV) + -0.2468650E+00 ( -6.718eV) + -0.2517020E+00 ( -6.849eV) + -0.2813302E+00 ( -7.655eV) + -0.3035549E+00 ( -8.260eV) + -0.4066022E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944440E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305893E+01 + main loop : 0.102282E+02 + epilogue : 0.366831E-01 + total : 0.133238E+02 + cputime/step: 0.162353E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.788035E-01 0.125085E-02 + dot products : 0.208891E+01 0.331573E-01 + geodesic : 0.178898E+01 0.283965E-01 + ffm_dgemm : 0.334981E+00 0.531716E-02 + fmf_dgemm : 0.146372E+01 0.232336E-01 + m_diagonalize : 0.323701E-01 0.513811E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.223076E+00 0.354088E-02 + local pseudopotentials : 0.616074E-03 0.977895E-05 + non-local pseudopotentials : 0.280899E+01 0.445872E-01 + hartree potentials : 0.102305E-01 0.162390E-03 + ion-ion interaction : 0.890838E+00 0.141403E-01 + structure factors : 0.793934E-01 0.126021E-02 + phase factors : 0.760555E-04 0.120723E-05 + masking and packing : 0.291052E+00 0.461987E-02 + queue fft : 0.293639E+01 0.466094E-01 + queue fft (serial) : 0.156921E+01 0.249080E-01 + queue fft (message passing): 0.111622E+01 0.177177E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:57 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.074 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495488 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944682E+03 -0.13393E-07 0.35168E-05 + 20 -0.2088944682E+03 -0.87520E-09 0.55655E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944682E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259869505E+02 ( 0.47081E+00/electron) + hartree energy : 0.4595671802E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260547621E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009606584E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483749753E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454563769E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4203649980E+01 ( -0.87576E-01/electron) + V_Coul (planewave) : 0.9191343604E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802968944E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476920047E+00 + + orbital energies: + 0.6142467E+00 ( 16.715eV) + 0.5949294E+00 ( 16.189eV) + 0.5783159E+00 ( 15.737eV) + 0.5675089E+00 ( 15.443eV) + 0.5563815E+00 ( 15.140eV) + 0.5361501E+00 ( 14.590eV) + 0.5248428E+00 ( 14.282eV) + 0.5208861E+00 ( 14.174eV) + 0.4952872E+00 ( 13.478eV) + 0.4875956E+00 ( 13.268eV) + 0.4720205E+00 ( 12.844eV) + 0.4571305E+00 ( 12.439eV) + 0.4537641E+00 ( 12.348eV) + 0.4340767E+00 ( 11.812eV) + 0.4290616E+00 ( 11.675eV) + 0.4157804E+00 ( 11.314eV) + 0.4108982E+00 ( 11.181eV) + 0.3995475E+00 ( 10.872eV) + 0.3841224E+00 ( 10.453eV) + 0.3591060E+00 ( 9.772eV) + 0.3570526E+00 ( 9.716eV) + 0.3377539E+00 ( 9.191eV) + 0.3277610E+00 ( 8.919eV) + 0.3164147E+00 ( 8.610eV) + 0.2977161E+00 ( 8.101eV) + 0.2974606E+00 ( 8.094eV) + 0.2833143E+00 ( 7.709eV) + 0.2782841E+00 ( 7.573eV) + 0.2527262E+00 ( 6.877eV) + 0.2271484E+00 ( 6.181eV) + 0.2056642E+00 ( 5.596eV) + 0.2021352E+00 ( 5.500eV) + 0.1884347E+00 ( 5.128eV) + 0.1728627E+00 ( 4.704eV) + 0.1587317E+00 ( 4.319eV) + 0.1359335E+00 ( 3.699eV) + -0.7316984E-01 ( -1.991eV) + -0.7760604E-01 ( -2.112eV) + -0.1293311E+00 ( -3.519eV) + -0.1514040E+00 ( -4.120eV) + -0.1521453E+00 ( -4.140eV) + -0.1761078E+00 ( -4.792eV) + -0.1819190E+00 ( -4.950eV) + -0.2468581E+00 ( -6.717eV) + -0.2516958E+00 ( -6.849eV) + -0.2813375E+00 ( -7.656eV) + -0.3035203E+00 ( -8.259eV) + -0.4066038E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944682E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.226041E+00 + main loop : 0.608468E+01 + epilogue : 0.369279E-01 + total : 0.634765E+01 + cputime/step: 0.169019E+00 ( 36 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.455134E-01 0.126426E-02 + dot products : 0.127164E+01 0.353233E-01 + geodesic : 0.109400E+01 0.303890E-01 + ffm_dgemm : 0.199915E+00 0.555321E-02 + fmf_dgemm : 0.847843E+00 0.235512E-01 + m_diagonalize : 0.190763E-01 0.529899E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127645E+00 0.354569E-02 + local pseudopotentials : 0.642061E-03 0.178350E-04 + non-local pseudopotentials : 0.164483E+01 0.456896E-01 + hartree potentials : 0.580573E-02 0.161270E-03 + ion-ion interaction : 0.593426E+00 0.164841E-01 + structure factors : 0.485718E-01 0.134922E-02 + phase factors : 0.591278E-04 0.164244E-05 + masking and packing : 0.170251E+00 0.472920E-02 + queue fft : 0.167418E+01 0.465050E-01 + queue fft (serial) : 0.898716E+00 0.249643E-01 + queue fft (message passing): 0.634524E+00 0.176257E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:03 2011 <<< +warning: line search wanted E= -208.907395 found E= -208.895412 Giving up search, set alpha= 0.01 + + -------- + Step 142 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209069 5.24372218 3.33585608 + 2 Si 14.0000 4.11525476 5.44207095 7.50797546 + 3 Si 14.0000 1.09445098 9.73251647 4.38037304 + 4 Si 14.0000 4.08289446 0.95327666 6.46345850 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886782 7.61494369 8.96650578 + 7 Mg 12.0000 4.37847762 3.07084945 1.87732576 + 8 O 8.0000 1.00158841 8.18791625 1.87150470 + 9 O 8.0000 4.17575703 2.49787688 8.97232684 + 10 O 8.0000 3.57165501 6.66326211 4.34375290 + 11 O 8.0000 1.60569043 4.02253102 6.50007863 + 12 O 8.0000 1.60396129 4.40196523 0.47354024 + 13 O 8.0000 3.57338415 6.28382790 10.37029130 + 14 O 8.0000 1.71964139 1.35539758 2.72401504 + 15 O 8.0000 3.45770406 9.33039555 8.11981650 + 16 O 8.0000 4.50938273 10.30272751 3.95855715 + 17 O 8.0000 0.66796271 0.38306562 6.88527439 + 18 O 8.0000 -0.01913235 7.30348691 5.85523075 + 19 O 8.0000 5.19647780 3.38230622 4.98860079 + 20 H 1.0000 4.44196406 7.11752959 2.64192651 + 21 H 1.0000 0.73538138 3.56826354 8.20190502 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.083 gamma= 92.773 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.083 gamma= 92.773 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494685 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992884E+03 -0.15549E-06 0.11074E-04 + 20 -0.2088992887E+03 -0.19341E-08 0.71095E-08 + 30 -0.2088992887E+03 -0.74047E-09 0.15955E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992887E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259720012E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596148098E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260615401E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009594413E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483864555E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454704371E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211192760E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9192296196E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803058751E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477138628E+00 + + orbital energies: + 0.6143220E+00 ( 16.717eV) + 0.5949935E+00 ( 16.191eV) + 0.5783645E+00 ( 15.738eV) + 0.5674838E+00 ( 15.442eV) + 0.5564078E+00 ( 15.141eV) + 0.5359172E+00 ( 14.583eV) + 0.5246562E+00 ( 14.277eV) + 0.5207730E+00 ( 14.171eV) + 0.4952600E+00 ( 13.477eV) + 0.4876688E+00 ( 13.270eV) + 0.4718471E+00 ( 12.840eV) + 0.4570651E+00 ( 12.437eV) + 0.4537637E+00 ( 12.348eV) + 0.4339820E+00 ( 11.809eV) + 0.4290779E+00 ( 11.676eV) + 0.4157710E+00 ( 11.314eV) + 0.4109225E+00 ( 11.182eV) + 0.3995005E+00 ( 10.871eV) + 0.3841121E+00 ( 10.452eV) + 0.3589944E+00 ( 9.769eV) + 0.3570004E+00 ( 9.715eV) + 0.3376173E+00 ( 9.187eV) + 0.3278453E+00 ( 8.921eV) + 0.3163647E+00 ( 8.609eV) + 0.2976580E+00 ( 8.100eV) + 0.2974621E+00 ( 8.094eV) + 0.2832911E+00 ( 7.709eV) + 0.2782629E+00 ( 7.572eV) + 0.2527729E+00 ( 6.878eV) + 0.2270985E+00 ( 6.180eV) + 0.2056817E+00 ( 5.597eV) + 0.2020712E+00 ( 5.499eV) + 0.1884417E+00 ( 5.128eV) + 0.1727557E+00 ( 4.701eV) + 0.1588186E+00 ( 4.322eV) + 0.1359122E+00 ( 3.698eV) + -0.7313862E-01 ( -1.990eV) + -0.7758625E-01 ( -2.111eV) + -0.1293023E+00 ( -3.519eV) + -0.1513199E+00 ( -4.118eV) + -0.1521054E+00 ( -4.139eV) + -0.1760793E+00 ( -4.791eV) + -0.1819168E+00 ( -4.950eV) + -0.2468375E+00 ( -6.717eV) + -0.2516664E+00 ( -6.848eV) + -0.2813074E+00 ( -7.655eV) + -0.3035141E+00 ( -8.259eV) + -0.4065634E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992887E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00079 -0.00507 0.00974 ) + 2 Si ( -0.00079 0.00507 -0.00974 ) + 3 Si ( 0.00386 0.00647 -0.00642 ) + 4 Si ( -0.00386 -0.00647 0.00642 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00261 -0.00073 ) + 7 Mg ( 0.01103 -0.00261 0.00073 ) + 8 O ( 0.01080 -0.00084 0.00860 ) + 9 O ( -0.01080 0.00084 -0.00860 ) + 10 O ( 0.01465 0.00235 -0.00139 ) + 11 O ( -0.01465 -0.00235 0.00139 ) + 12 O ( 0.01044 -0.01591 -0.01161 ) + 13 O ( -0.01044 0.01591 0.01161 ) + 14 O ( 0.00271 -0.00326 0.02127 ) + 15 O ( -0.00271 0.00326 -0.02127 ) + 16 O ( -0.04229 -0.02056 0.02528 ) + 17 O ( 0.04229 0.02056 -0.02528 ) + 18 O ( 0.01145 0.00545 -0.01791 ) + 19 O ( -0.01145 -0.00545 0.01791 ) + 20 H ( 0.00325 0.01059 -0.00496 ) + 21 H ( -0.00325 -0.01059 0.00496 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102061E+00 + |F|/nion = 0.486004E-02 + max|Fatom|= 0.533906E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04763 0.03284 -0.03155 ) + ( 0.04813 0.02056 -0.02523 ) + ( -0.02654 -0.01986 0.07734 ) + =================================================== + |S| = 0.12165E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04182 + dE/db = 0.02024 + dE/dc = 0.08075 + dE/dalpha = 0.26280 + dE/dbeta = 0.21588 + dE/dgamma = -0.33026 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305922E+01 + main loop : 0.128350E+02 + epilogue : 0.373161E-01 + total : 0.159316E+02 + cputime/step: 0.251667E+00 ( 51 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.901804E-01 0.176824E-02 + dot products : 0.184076E+01 0.360934E-01 + geodesic : 0.145038E+01 0.284389E-01 + ffm_dgemm : 0.272610E+00 0.534529E-02 + fmf_dgemm : 0.110258E+01 0.216193E-01 + m_diagonalize : 0.262837E-01 0.515367E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.181180E+00 0.355254E-02 + local pseudopotentials : 0.445175E-02 0.872892E-04 + non-local pseudopotentials : 0.244870E+01 0.480137E-01 + hartree potentials : 0.773191E-02 0.151606E-03 + ion-ion interaction : 0.184379E+01 0.361528E-01 + structure factors : 0.857382E-01 0.168114E-02 + phase factors : 0.712872E-04 0.139779E-05 + masking and packing : 0.253199E+00 0.496468E-02 + queue fft : 0.234183E+01 0.459183E-01 + queue fft (serial) : 0.127455E+01 0.249911E-01 + queue fft (message passing): 0.874658E+00 0.171502E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 142 -208.89928871 7.5D-03 0.30650 0.10820 0.00022 0.00159 11583.4 + ok ok + + Forcing step in negative mode 1 eval=-1.8D+03 grad=-2.7D-01 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987452379652 48.00000000000001 1.2547620347902466E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.305 0.864 > + a2=< -0.083 10.952 0.042 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.615 b= 10.952 c= 10.043 + alpha= 89.683 beta= 89.889 gamma= 93.044 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512658 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088955360E+03 -0.10765E-04 0.11134E-02 + 20 -0.2088955559E+03 -0.14856E-06 0.85814E-06 + 30 -0.2088955562E+03 -0.34443E-08 0.10966E-07 + 40 -0.2088955562E+03 -0.96932E-09 0.56267E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088955562E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260896046E+02 ( 0.47102E+00/electron) + hartree energy : 0.4600793834E+02 ( 0.95850E+00/electron) + exc-corr energy : -0.5261396179E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009236585E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1484118755E+03 ( 0.30919E+01/electron) + V_local (planewave) : -0.1455693754E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4208374435E+01 ( -0.87674E-01/electron) + V_Coul (planewave) : 0.9201587669E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6804104194E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8476607052E+00 + + orbital energies: + 0.6142490E+00 ( 16.715eV) + 0.5960261E+00 ( 16.219eV) + 0.5778601E+00 ( 15.724eV) + 0.5677876E+00 ( 15.450eV) + 0.5566001E+00 ( 15.146eV) + 0.5354606E+00 ( 14.571eV) + 0.5247856E+00 ( 14.280eV) + 0.5209586E+00 ( 14.176eV) + 0.4957860E+00 ( 13.491eV) + 0.4882117E+00 ( 13.285eV) + 0.4727364E+00 ( 12.864eV) + 0.4582470E+00 ( 12.470eV) + 0.4537705E+00 ( 12.348eV) + 0.4344714E+00 ( 11.823eV) + 0.4283558E+00 ( 11.656eV) + 0.4163322E+00 ( 11.329eV) + 0.4106218E+00 ( 11.174eV) + 0.4000450E+00 ( 10.886eV) + 0.3845099E+00 ( 10.463eV) + 0.3592490E+00 ( 9.776eV) + 0.3579585E+00 ( 9.741eV) + 0.3375364E+00 ( 9.185eV) + 0.3280908E+00 ( 8.928eV) + 0.3168262E+00 ( 8.621eV) + 0.2975581E+00 ( 8.097eV) + 0.2973781E+00 ( 8.092eV) + 0.2833454E+00 ( 7.710eV) + 0.2774689E+00 ( 7.550eV) + 0.2522620E+00 ( 6.864eV) + 0.2270984E+00 ( 6.180eV) + 0.2056789E+00 ( 5.597eV) + 0.2020587E+00 ( 5.498eV) + 0.1884237E+00 ( 5.127eV) + 0.1727704E+00 ( 4.701eV) + 0.1593604E+00 ( 4.336eV) + 0.1358723E+00 ( 3.697eV) + -0.7326868E-01 ( -1.994eV) + -0.7770893E-01 ( -2.115eV) + -0.1283324E+00 ( -3.492eV) + -0.1515430E+00 ( -4.124eV) + -0.1520705E+00 ( -4.138eV) + -0.1760830E+00 ( -4.792eV) + -0.1816574E+00 ( -4.943eV) + -0.2469694E+00 ( -6.720eV) + -0.2520556E+00 ( -6.859eV) + -0.2811507E+00 ( -7.651eV) + -0.3038530E+00 ( -8.268eV) + -0.4065785E+00 ( -11.064eV) + + Total PSPW energy : -0.2088955562E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307807E+01 + main loop : 0.121521E+02 + epilogue : 0.369132E-01 + total : 0.152671E+02 + cputime/step: 0.159896E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.944750E-01 0.124309E-02 + dot products : 0.239144E+01 0.314663E-01 + geodesic : 0.208834E+01 0.274781E-01 + ffm_dgemm : 0.404575E+00 0.532336E-02 + fmf_dgemm : 0.169303E+01 0.222767E-01 + m_diagonalize : 0.396428E-01 0.521616E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268576E+00 0.353390E-02 + local pseudopotentials : 0.576973E-03 0.759175E-05 + non-local pseudopotentials : 0.321021E+01 0.422396E-01 + hartree potentials : 0.121439E-01 0.159788E-03 + ion-ion interaction : 0.118309E+01 0.155669E-01 + structure factors : 0.987458E-01 0.129929E-02 + phase factors : 0.619888E-04 0.815643E-06 + masking and packing : 0.344997E+00 0.453943E-02 + queue fft : 0.353716E+01 0.465416E-01 + queue fft (serial) : 0.189370E+01 0.249171E-01 + queue fft (message passing): 0.134118E+01 0.176471E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:34 2011 <<< + Line search: + step= 0.19 grad=-1.7D-02 hess= 1.9D-01 energy= -208.895556 mode=bracket + new step= 0.04 predicted energy= -208.899669 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.282 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.038 gamma= 92.836 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498603 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966953E+03 -0.61599E-05 0.66667E-03 + 20 -0.2088967070E+03 -0.88703E-07 0.50602E-06 + 30 -0.2088967072E+03 -0.20379E-08 0.67561E-08 + 40 -0.2088967072E+03 -0.90711E-09 0.21733E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967072E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260041917E+02 ( 0.47084E+00/electron) + hartree energy : 0.4597083315E+02 ( 0.95773E+00/electron) + exc-corr energy : -0.5260769345E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009512519E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483895519E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454885267E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4209620245E+01 ( -0.87700E-01/electron) + V_Coul (planewave) : 0.9194166630E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803265215E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476953473E+00 + + orbital energies: + 0.6142547E+00 ( 16.715eV) + 0.5952141E+00 ( 16.197eV) + 0.5782017E+00 ( 15.734eV) + 0.5673725E+00 ( 15.439eV) + 0.5564484E+00 ( 15.142eV) + 0.5360087E+00 ( 14.586eV) + 0.5248276E+00 ( 14.281eV) + 0.5208780E+00 ( 14.174eV) + 0.4954012E+00 ( 13.481eV) + 0.4877362E+00 ( 13.272eV) + 0.4720966E+00 ( 12.847eV) + 0.4573748E+00 ( 12.446eV) + 0.4537833E+00 ( 12.348eV) + 0.4341231E+00 ( 11.813eV) + 0.4289450E+00 ( 11.672eV) + 0.4159247E+00 ( 11.318eV) + 0.4108612E+00 ( 11.180eV) + 0.3996391E+00 ( 10.875eV) + 0.3841788E+00 ( 10.454eV) + 0.3591221E+00 ( 9.772eV) + 0.3572480E+00 ( 9.721eV) + 0.3376869E+00 ( 9.189eV) + 0.3278278E+00 ( 8.921eV) + 0.3164809E+00 ( 8.612eV) + 0.2976347E+00 ( 8.099eV) + 0.2974457E+00 ( 8.094eV) + 0.2832959E+00 ( 7.709eV) + 0.2780994E+00 ( 7.568eV) + 0.2526423E+00 ( 6.875eV) + 0.2271401E+00 ( 6.181eV) + 0.2055751E+00 ( 5.594eV) + 0.2021067E+00 ( 5.500eV) + 0.1884166E+00 ( 5.127eV) + 0.1728140E+00 ( 4.703eV) + 0.1588945E+00 ( 4.324eV) + 0.1359142E+00 ( 3.698eV) + -0.7315782E-01 ( -1.991eV) + -0.7761443E-01 ( -2.112eV) + -0.1290717E+00 ( -3.512eV) + -0.1513819E+00 ( -4.119eV) + -0.1521143E+00 ( -4.139eV) + -0.1760977E+00 ( -4.792eV) + -0.1818756E+00 ( -4.949eV) + -0.2468584E+00 ( -6.717eV) + -0.2517539E+00 ( -6.851eV) + -0.2812820E+00 ( -7.654eV) + -0.3036118E+00 ( -8.262eV) + -0.4065856E+00 ( -11.064eV) + + Total PSPW energy : -0.2088967072E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304935E+01 + main loop : 0.118108E+02 + epilogue : 0.374041E-01 + total : 0.148976E+02 + cputime/step: 0.157478E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.924485E-01 0.123265E-02 + dot products : 0.235561E+01 0.314081E-01 + geodesic : 0.213030E+01 0.284040E-01 + ffm_dgemm : 0.387663E+00 0.516884E-02 + fmf_dgemm : 0.161598E+01 0.215464E-01 + m_diagonalize : 0.378125E-01 0.504166E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264561E+00 0.352749E-02 + local pseudopotentials : 0.597954E-03 0.797272E-05 + non-local pseudopotentials : 0.308032E+01 0.410709E-01 + hartree potentials : 0.115664E-01 0.154219E-03 + ion-ion interaction : 0.118116E+01 0.157488E-01 + structure factors : 0.963748E-01 0.128500E-02 + phase factors : 0.689030E-04 0.918706E-06 + masking and packing : 0.329534E+00 0.439379E-02 + queue fft : 0.339187E+01 0.452249E-01 + queue fft (serial) : 0.184635E+01 0.246180E-01 + queue fft (message passing): 0.126137E+01 0.168183E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995855570401 47.99999999999999 4.1444295987957958E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.072 gamma= 92.789 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495649 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944561E+03 -0.29986E-06 0.34343E-04 + 20 -0.2088944566E+03 -0.44510E-08 0.21677E-07 + 30 -0.2088944566E+03 -0.94192E-09 0.15055E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944566E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259858258E+02 ( 0.47080E+00/electron) + hartree energy : 0.4595993143E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260571830E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009574027E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483759399E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454631563E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204050669E+01 ( -0.87584E-01/electron) + V_Coul (planewave) : 0.9191986285E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803001316E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476937527E+00 + + orbital energies: + 0.6142310E+00 ( 16.714eV) + 0.5949931E+00 ( 16.191eV) + 0.5782935E+00 ( 15.736eV) + 0.5675455E+00 ( 15.444eV) + 0.5564158E+00 ( 15.141eV) + 0.5361419E+00 ( 14.589eV) + 0.5248326E+00 ( 14.282eV) + 0.5208469E+00 ( 14.173eV) + 0.4953029E+00 ( 13.478eV) + 0.4876123E+00 ( 13.269eV) + 0.4719913E+00 ( 12.844eV) + 0.4571954E+00 ( 12.441eV) + 0.4537750E+00 ( 12.348eV) + 0.4340512E+00 ( 11.811eV) + 0.4290453E+00 ( 11.675eV) + 0.4158106E+00 ( 11.315eV) + 0.4108931E+00 ( 11.181eV) + 0.3995364E+00 ( 10.872eV) + 0.3841310E+00 ( 10.453eV) + 0.3590904E+00 ( 9.771eV) + 0.3570937E+00 ( 9.717eV) + 0.3377258E+00 ( 9.190eV) + 0.3277812E+00 ( 8.919eV) + 0.3164177E+00 ( 8.610eV) + 0.2977060E+00 ( 8.101eV) + 0.2974600E+00 ( 8.094eV) + 0.2832929E+00 ( 7.709eV) + 0.2782300E+00 ( 7.571eV) + 0.2527090E+00 ( 6.877eV) + 0.2271408E+00 ( 6.181eV) + 0.2056533E+00 ( 5.596eV) + 0.2021335E+00 ( 5.500eV) + 0.1884073E+00 ( 5.127eV) + 0.1728339E+00 ( 4.703eV) + 0.1588091E+00 ( 4.321eV) + 0.1359131E+00 ( 3.698eV) + -0.7317141E-01 ( -1.991eV) + -0.7762525E-01 ( -2.112eV) + -0.1292715E+00 ( -3.518eV) + -0.1513777E+00 ( -4.119eV) + -0.1521540E+00 ( -4.140eV) + -0.1761251E+00 ( -4.793eV) + -0.1819435E+00 ( -4.951eV) + -0.2468695E+00 ( -6.718eV) + -0.2517097E+00 ( -6.849eV) + -0.2813257E+00 ( -7.655eV) + -0.3035753E+00 ( -8.261eV) + -0.4066023E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944566E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305779E+01 + main loop : 0.930909E+01 + epilogue : 0.410810E-01 + total : 0.124080E+02 + cputime/step: 0.166234E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.696018E-01 0.124289E-02 + dot products : 0.190256E+01 0.339744E-01 + geodesic : 0.156934E+01 0.280240E-01 + ffm_dgemm : 0.301336E+00 0.538099E-02 + fmf_dgemm : 0.131155E+01 0.234205E-01 + m_diagonalize : 0.288289E-01 0.514801E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197303E+00 0.352326E-02 + local pseudopotentials : 0.614882E-03 0.109800E-04 + non-local pseudopotentials : 0.256480E+01 0.458000E-01 + hartree potentials : 0.911903E-02 0.162840E-03 + ion-ion interaction : 0.884992E+00 0.158034E-01 + structure factors : 0.749617E-01 0.133860E-02 + phase factors : 0.681877E-04 0.121764E-05 + masking and packing : 0.272147E+00 0.485978E-02 + queue fft : 0.263665E+01 0.470830E-01 + queue fft (serial) : 0.139249E+01 0.248659E-01 + queue fft (message passing): 0.101996E+01 0.182135E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.757 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493731 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067827E+03 -0.55623E-06 0.33197E-04 + 20 -0.2089067837E+03 -0.64741E-08 0.24687E-07 + 30 -0.2089067837E+03 -0.90810E-09 0.28708E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067837E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259490127E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596495896E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260711536E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009614743E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484021340E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454849053E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220381764E+01 ( -0.87925E-01/electron) + V_Coul (planewave) : 0.9192991792E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803186358E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477454423E+00 + + orbital energies: + 0.6142878E+00 ( 16.716eV) + 0.5948673E+00 ( 16.187eV) + 0.5784850E+00 ( 15.742eV) + 0.5674455E+00 ( 15.441eV) + 0.5562543E+00 ( 15.137eV) + 0.5354680E+00 ( 14.571eV) + 0.5245111E+00 ( 14.273eV) + 0.5206908E+00 ( 14.169eV) + 0.4952073E+00 ( 13.475eV) + 0.4877653E+00 ( 13.273eV) + 0.4719036E+00 ( 12.841eV) + 0.4570099E+00 ( 12.436eV) + 0.4537315E+00 ( 12.347eV) + 0.4339134E+00 ( 11.807eV) + 0.4292266E+00 ( 11.680eV) + 0.4156572E+00 ( 11.311eV) + 0.4108564E+00 ( 11.180eV) + 0.3995102E+00 ( 10.871eV) + 0.3840983E+00 ( 10.452eV) + 0.3589441E+00 ( 9.767eV) + 0.3569306E+00 ( 9.713eV) + 0.3375445E+00 ( 9.185eV) + 0.3278672E+00 ( 8.922eV) + 0.3162524E+00 ( 8.606eV) + 0.2974601E+00 ( 8.094eV) + 0.2974343E+00 ( 8.094eV) + 0.2832025E+00 ( 7.706eV) + 0.2783690E+00 ( 7.575eV) + 0.2528672E+00 ( 6.881eV) + 0.2270920E+00 ( 6.180eV) + 0.2056967E+00 ( 5.597eV) + 0.2019927E+00 ( 5.497eV) + 0.1883667E+00 ( 5.126eV) + 0.1727469E+00 ( 4.701eV) + 0.1587060E+00 ( 4.319eV) + 0.1358496E+00 ( 3.697eV) + -0.7307039E-01 ( -1.988eV) + -0.7750911E-01 ( -2.109eV) + -0.1293006E+00 ( -3.518eV) + -0.1512421E+00 ( -4.116eV) + -0.1520396E+00 ( -4.137eV) + -0.1760537E+00 ( -4.791eV) + -0.1818997E+00 ( -4.950eV) + -0.2467734E+00 ( -6.715eV) + -0.2515820E+00 ( -6.846eV) + -0.2812727E+00 ( -7.654eV) + -0.3034728E+00 ( -8.258eV) + -0.4065454E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067837E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304596E+01 + main loop : 0.908127E+01 + epilogue : 0.387530E-01 + total : 0.121660E+02 + cputime/step: 0.159320E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.705781E-01 0.123821E-02 + dot products : 0.188337E+01 0.330416E-01 + geodesic : 0.163984E+01 0.287690E-01 + ffm_dgemm : 0.303289E+00 0.532085E-02 + fmf_dgemm : 0.122801E+01 0.215440E-01 + m_diagonalize : 0.295343E-01 0.518146E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200891E+00 0.352440E-02 + local pseudopotentials : 0.590086E-03 0.103524E-04 + non-local pseudopotentials : 0.235856E+01 0.413783E-01 + hartree potentials : 0.908947E-02 0.159464E-03 + ion-ion interaction : 0.885093E+00 0.155280E-01 + structure factors : 0.737219E-01 0.129337E-02 + phase factors : 0.617504E-04 0.108334E-05 + masking and packing : 0.262663E+00 0.460813E-02 + queue fft : 0.259395E+01 0.455079E-01 + queue fft (serial) : 0.140756E+01 0.246941E-01 + queue fft (message passing): 0.965717E+00 0.169424E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904960070 48.00000000000001 4.0950399302630558E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.840 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.117 gamma= 92.726 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491855 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006048E+03 -0.23317E-06 0.20389E-04 + 20 -0.2089006052E+03 -0.34729E-08 0.16734E-07 + 30 -0.2089006052E+03 -0.65936E-09 0.11544E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006052E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259385785E+02 ( 0.47071E+00/electron) + hartree energy : 0.4595292246E+02 ( 0.95735E+00/electron) + exc-corr energy : -0.5260489731E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009655227E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483824395E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454544285E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211118762E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9190584491E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802887936E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477322659E+00 + + orbital energies: + 0.6143890E+00 ( 16.719eV) + 0.5946996E+00 ( 16.183eV) + 0.5786913E+00 ( 15.747eV) + 0.5675610E+00 ( 15.444eV) + 0.5562456E+00 ( 15.136eV) + 0.5354719E+00 ( 14.571eV) + 0.5245762E+00 ( 14.275eV) + 0.5206543E+00 ( 14.168eV) + 0.4953060E+00 ( 13.478eV) + 0.4877617E+00 ( 13.273eV) + 0.4718819E+00 ( 12.841eV) + 0.4568960E+00 ( 12.433eV) + 0.4538220E+00 ( 12.349eV) + 0.4339307E+00 ( 11.808eV) + 0.4293177E+00 ( 11.682eV) + 0.4155619E+00 ( 11.308eV) + 0.4108474E+00 ( 11.180eV) + 0.3994980E+00 ( 10.871eV) + 0.3840329E+00 ( 10.450eV) + 0.3589336E+00 ( 9.767eV) + 0.3568017E+00 ( 9.709eV) + 0.3375885E+00 ( 9.186eV) + 0.3278662E+00 ( 8.922eV) + 0.3161723E+00 ( 8.604eV) + 0.2974803E+00 ( 8.095eV) + 0.2974572E+00 ( 8.094eV) + 0.2831652E+00 ( 7.705eV) + 0.2784585E+00 ( 7.577eV) + 0.2529089E+00 ( 6.882eV) + 0.2272574E+00 ( 6.184eV) + 0.2057340E+00 ( 5.598eV) + 0.2019913E+00 ( 5.497eV) + 0.1883385E+00 ( 5.125eV) + 0.1727144E+00 ( 4.700eV) + 0.1585751E+00 ( 4.315eV) + 0.1358164E+00 ( 3.696eV) + -0.7312582E-01 ( -1.990eV) + -0.7755589E-01 ( -2.110eV) + -0.1294566E+00 ( -3.523eV) + -0.1512838E+00 ( -4.117eV) + -0.1521139E+00 ( -4.139eV) + -0.1761032E+00 ( -4.792eV) + -0.1819765E+00 ( -4.952eV) + -0.2468310E+00 ( -6.717eV) + -0.2516092E+00 ( -6.847eV) + -0.2813436E+00 ( -7.656eV) + -0.3034786E+00 ( -8.258eV) + -0.4065977E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006052E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308118E+01 + main loop : 0.881540E+01 + epilogue : 0.368609E-01 + total : 0.119334E+02 + cputime/step: 0.163248E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.672388E-01 0.124516E-02 + dot products : 0.180179E+01 0.333665E-01 + geodesic : 0.146431E+01 0.271168E-01 + ffm_dgemm : 0.294146E+00 0.544715E-02 + fmf_dgemm : 0.120998E+01 0.224070E-01 + m_diagonalize : 0.288720E-01 0.534667E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190432E+00 0.352652E-02 + local pseudopotentials : 0.627041E-03 0.116119E-04 + non-local pseudopotentials : 0.239743E+01 0.443969E-01 + hartree potentials : 0.833273E-02 0.154310E-03 + ion-ion interaction : 0.884524E+00 0.163801E-01 + structure factors : 0.729251E-01 0.135046E-02 + phase factors : 0.631809E-04 0.117002E-05 + masking and packing : 0.255435E+00 0.473027E-02 + queue fft : 0.251661E+01 0.466039E-01 + queue fft (serial) : 0.133876E+01 0.247918E-01 + queue fft (message passing): 0.963951E+00 0.178509E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:25 2011 <<< +warning: line search wanted E= -208.899669 found E= -208.896707 Flipped sign to alpha=-0.01 + + -------- + Step 143 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209949 5.24421158 3.33548725 + 2 Si 14.0000 4.11537566 5.44338844 7.50711234 + 3 Si 14.0000 1.09441678 9.73299615 4.38008365 + 4 Si 14.0000 4.08305837 0.95460386 6.46251594 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885962 7.61549111 8.96612748 + 7 Mg 12.0000 4.37861553 3.07210890 1.87647212 + 8 O 8.0000 1.00173619 8.18855093 1.87108916 + 9 O 8.0000 4.17573896 2.49904909 8.97151044 + 10 O 8.0000 3.57162840 6.66425648 4.34318299 + 11 O 8.0000 1.60584675 4.02334353 6.49941661 + 12 O 8.0000 1.60379771 4.40225188 0.47340570 + 13 O 8.0000 3.57367744 6.28534813 10.36919390 + 14 O 8.0000 1.71972055 1.35591237 2.72355421 + 15 O 8.0000 3.45775460 9.33168765 8.11904539 + 16 O 8.0000 4.50970766 10.30427870 3.95753924 + 17 O 8.0000 0.66776749 0.38332132 6.88506035 + 18 O 8.0000 -0.01928944 7.30359129 5.85521516 + 19 O 8.0000 5.19676459 3.38400872 4.98738443 + 20 H 1.0000 4.44228912 7.11893091 2.64126413 + 21 H 1.0000 0.73518603 3.56866910 8.20133547 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.757 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.757 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493731 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067832E+03 -0.27799E-06 0.20978E-04 + 20 -0.2089067837E+03 -0.37365E-08 0.20184E-07 + 30 -0.2089067837E+03 -0.71934E-09 0.12422E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067837E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259490470E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596496221E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260711602E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009614743E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484021362E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454849136E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220378298E+01 ( -0.87925E-01/electron) + V_Coul (planewave) : 0.9192992443E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803186407E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477454215E+00 + + orbital energies: + 0.6142880E+00 ( 16.716eV) + 0.5948671E+00 ( 16.187eV) + 0.5784848E+00 ( 15.741eV) + 0.5674456E+00 ( 15.441eV) + 0.5562545E+00 ( 15.137eV) + 0.5354679E+00 ( 14.571eV) + 0.5245112E+00 ( 14.273eV) + 0.5206907E+00 ( 14.169eV) + 0.4952074E+00 ( 13.475eV) + 0.4877654E+00 ( 13.273eV) + 0.4719039E+00 ( 12.841eV) + 0.4570100E+00 ( 12.436eV) + 0.4537312E+00 ( 12.347eV) + 0.4339135E+00 ( 11.807eV) + 0.4292267E+00 ( 11.680eV) + 0.4156569E+00 ( 11.311eV) + 0.4108563E+00 ( 11.180eV) + 0.3995100E+00 ( 10.871eV) + 0.3840982E+00 ( 10.452eV) + 0.3589444E+00 ( 9.767eV) + 0.3569304E+00 ( 9.713eV) + 0.3375444E+00 ( 9.185eV) + 0.3278674E+00 ( 8.922eV) + 0.3162521E+00 ( 8.606eV) + 0.2974601E+00 ( 8.094eV) + 0.2974343E+00 ( 8.094eV) + 0.2832028E+00 ( 7.706eV) + 0.2783690E+00 ( 7.575eV) + 0.2528672E+00 ( 6.881eV) + 0.2270920E+00 ( 6.180eV) + 0.2056967E+00 ( 5.597eV) + 0.2019927E+00 ( 5.497eV) + 0.1883669E+00 ( 5.126eV) + 0.1727474E+00 ( 4.701eV) + 0.1587063E+00 ( 4.319eV) + 0.1358499E+00 ( 3.697eV) + -0.7307056E-01 ( -1.988eV) + -0.7750920E-01 ( -2.109eV) + -0.1293008E+00 ( -3.518eV) + -0.1512422E+00 ( -4.116eV) + -0.1520397E+00 ( -4.137eV) + -0.1760534E+00 ( -4.791eV) + -0.1818994E+00 ( -4.950eV) + -0.2467736E+00 ( -6.715eV) + -0.2515819E+00 ( -6.846eV) + -0.2812726E+00 ( -7.654eV) + -0.3034726E+00 ( -8.258eV) + -0.4065451E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067837E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00065 -0.00517 0.00987 ) + 2 Si ( -0.00065 0.00517 -0.00987 ) + 3 Si ( 0.00232 0.00559 -0.00573 ) + 4 Si ( -0.00232 -0.00559 0.00573 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01092 0.00276 -0.00070 ) + 7 Mg ( 0.01092 -0.00276 0.00070 ) + 8 O ( 0.01627 0.00216 0.00600 ) + 9 O ( -0.01627 -0.00216 -0.00600 ) + 10 O ( 0.00801 -0.00102 0.00175 ) + 11 O ( -0.00801 0.00102 -0.00175 ) + 12 O ( 0.00227 -0.02047 -0.00770 ) + 13 O ( -0.00227 0.02047 0.00770 ) + 14 O ( 0.00324 -0.00271 0.02103 ) + 15 O ( -0.00324 0.00271 -0.02103 ) + 16 O ( -0.04075 -0.01996 0.02461 ) + 17 O ( 0.04075 0.01996 -0.02461 ) + 18 O ( 0.00828 0.00363 -0.01650 ) + 19 O ( -0.00828 -0.00363 0.01650 ) + 20 H ( 0.00352 0.01079 -0.00517 ) + 21 H ( -0.00352 -0.01079 0.00517 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981043E-01 + |F|/nion = 0.467163E-02 + max|Fatom|= 0.516146E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04667 0.03258 -0.03112 ) + ( 0.04782 0.02074 -0.02481 ) + ( -0.02595 -0.01949 0.07769 ) + =================================================== + |S| = 0.12096E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04097 + dE/db = 0.02043 + dE/dc = 0.08105 + dE/dalpha = 0.25835 + dE/dbeta = 0.21116 + dE/dgamma = -0.32793 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304556E+01 + main loop : 0.140915E+02 + epilogue : 0.373120E-01 + total : 0.171743E+02 + cputime/step: 0.251633E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.974202E-01 0.173965E-02 + dot products : 0.231902E+01 0.414111E-01 + geodesic : 0.163100E+01 0.291250E-01 + ffm_dgemm : 0.297099E+00 0.530534E-02 + fmf_dgemm : 0.121343E+01 0.216684E-01 + m_diagonalize : 0.292594E-01 0.522490E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197542E+00 0.352753E-02 + local pseudopotentials : 0.449944E-02 0.803471E-04 + non-local pseudopotentials : 0.298161E+01 0.532430E-01 + hartree potentials : 0.908065E-02 0.162154E-03 + ion-ion interaction : 0.182973E+01 0.326738E-01 + structure factors : 0.936918E-01 0.167307E-02 + phase factors : 0.720024E-04 0.128576E-05 + masking and packing : 0.286488E+00 0.511586E-02 + queue fft : 0.266024E+01 0.475042E-01 + queue fft (serial) : 0.139814E+01 0.249669E-01 + queue fft (message passing): 0.102620E+01 0.183251E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:43 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 143 -208.90678372 -7.5D-03 0.29781 0.10495 0.00026 0.00179 11667.3 + ok ok + + Forcing step in negative mode 1 eval=-1.5D+03 grad=-9.6D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.34 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971050740618 48.00000000000001 2.8949259381505499E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.326 0.881 > + a2=< -0.084 10.950 0.042 > + a3=< -1.292 0.009 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.616 b= 10.951 c= 10.043 + alpha= 89.671 beta= 89.731 gamma= 93.231 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62528932 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991411E+03 -0.34943E-04 0.35599E-02 + 20 -0.2088992064E+03 -0.50298E-06 0.27539E-05 + 30 -0.2088992074E+03 -0.11739E-07 0.38942E-07 + 40 -0.2088992074E+03 -0.84965E-09 0.35564E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992074E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2261386339E+02 ( 0.47112E+00/electron) + hartree energy : 0.4604815144E+02 ( 0.95934E+00/electron) + exc-corr energy : -0.5262060728E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2008942666E+03 ( -0.95664E+01/ion) + + kinetic (planewave) : 0.1484425871E+03 ( 0.30926E+01/electron) + V_local (planewave) : -0.1456631971E+03 ( -0.30346E+01/electron) + V_nl (planewave) : -0.4211874988E+01 ( -0.87747E-01/electron) + V_Coul (planewave) : 0.9209630289E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6804995448E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8476591938E+00 + + orbital energies: + 0.6139970E+00 ( 16.708eV) + 0.5966634E+00 ( 16.236eV) + 0.5773185E+00 ( 15.710eV) + 0.5679195E+00 ( 15.454eV) + 0.5567673E+00 ( 15.151eV) + 0.5349766E+00 ( 14.558eV) + 0.5245796E+00 ( 14.275eV) + 0.5210739E+00 ( 14.179eV) + 0.4959543E+00 ( 13.496eV) + 0.4886160E+00 ( 13.296eV) + 0.4732795E+00 ( 12.879eV) + 0.4592775E+00 ( 12.498eV) + 0.4538554E+00 ( 12.350eV) + 0.4347854E+00 ( 11.831eV) + 0.4275544E+00 ( 11.634eV) + 0.4168485E+00 ( 11.343eV) + 0.4104977E+00 ( 11.170eV) + 0.4002835E+00 ( 10.892eV) + 0.3848509E+00 ( 10.472eV) + 0.3592507E+00 ( 9.776eV) + 0.3586852E+00 ( 9.760eV) + 0.3372024E+00 ( 9.176eV) + 0.3281524E+00 ( 8.930eV) + 0.3169975E+00 ( 8.626eV) + 0.2976366E+00 ( 8.099eV) + 0.2972558E+00 ( 8.089eV) + 0.2833507E+00 ( 7.710eV) + 0.2769513E+00 ( 7.536eV) + 0.2520365E+00 ( 6.858eV) + 0.2270005E+00 ( 6.177eV) + 0.2056365E+00 ( 5.596eV) + 0.2019721E+00 ( 5.496eV) + 0.1885441E+00 ( 5.131eV) + 0.1726275E+00 ( 4.697eV) + 0.1598255E+00 ( 4.349eV) + 0.1358291E+00 ( 3.696eV) + -0.7325860E-01 ( -1.993eV) + -0.7769944E-01 ( -2.114eV) + -0.1275857E+00 ( -3.472eV) + -0.1516840E+00 ( -4.128eV) + -0.1520343E+00 ( -4.137eV) + -0.1761282E+00 ( -4.793eV) + -0.1815105E+00 ( -4.939eV) + -0.2470222E+00 ( -6.722eV) + -0.2523478E+00 ( -6.867eV) + -0.2810305E+00 ( -7.647eV) + -0.3041704E+00 ( -8.277eV) + -0.4066500E+00 ( -11.066eV) + + Total PSPW energy : -0.2088992074E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306023E+01 + main loop : 0.139599E+02 + epilogue : 0.375302E-01 + total : 0.170576E+02 + cputime/step: 0.168191E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103107E+00 0.124225E-02 + dot products : 0.312535E+01 0.376549E-01 + geodesic : 0.237865E+01 0.286584E-01 + ffm_dgemm : 0.451121E+00 0.543519E-02 + fmf_dgemm : 0.188414E+01 0.227005E-01 + m_diagonalize : 0.426183E-01 0.513473E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292654E+00 0.352595E-02 + local pseudopotentials : 0.597954E-03 0.720426E-05 + non-local pseudopotentials : 0.405324E+01 0.488342E-01 + hartree potentials : 0.134354E-01 0.161872E-03 + ion-ion interaction : 0.117950E+01 0.142109E-01 + structure factors : 0.110132E+00 0.132689E-02 + phase factors : 0.660419E-04 0.795686E-06 + masking and packing : 0.391495E+00 0.471680E-02 + queue fft : 0.393566E+01 0.474176E-01 + queue fft (serial) : 0.206439E+01 0.248721E-01 + queue fft (message passing): 0.152872E+01 0.184184E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:00 2011 <<< + Line search: + step= 0.34 grad=-1.5D-02 hess= 1.1D-01 energy= -208.899207 mode=bracket + new step= 0.07 predicted energy= -208.907321 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995536496971 47.99999999999999 4.4635030285178345E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.851 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.020 gamma= 92.854 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500151 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968924E+03 -0.21390E-04 0.22787E-02 + 20 -0.2088969330E+03 -0.31868E-06 0.17303E-05 + 30 -0.2088969337E+03 -0.76528E-08 0.25009E-07 + 40 -0.2088969337E+03 -0.61011E-09 0.24145E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969337E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260096809E+02 ( 0.47085E+00/electron) + hartree energy : 0.4597491788E+02 ( 0.95781E+00/electron) + exc-corr energy : -0.5260831098E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009481545E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483924905E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454976159E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4210260665E+01 ( -0.87714E-01/electron) + V_Coul (planewave) : 0.9194983577E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803348162E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476946643E+00 + + orbital energies: + 0.6142487E+00 ( 16.715eV) + 0.5952855E+00 ( 16.199eV) + 0.5781671E+00 ( 15.733eV) + 0.5673994E+00 ( 15.440eV) + 0.5564597E+00 ( 15.142eV) + 0.5359534E+00 ( 14.584eV) + 0.5248234E+00 ( 14.281eV) + 0.5208766E+00 ( 14.174eV) + 0.4954412E+00 ( 13.482eV) + 0.4877733E+00 ( 13.273eV) + 0.4721373E+00 ( 12.848eV) + 0.4574577E+00 ( 12.448eV) + 0.4537918E+00 ( 12.348eV) + 0.4341573E+00 ( 11.814eV) + 0.4288885E+00 ( 11.671eV) + 0.4159541E+00 ( 11.319eV) + 0.4108347E+00 ( 11.179eV) + 0.3996759E+00 ( 10.876eV) + 0.3842133E+00 ( 10.455eV) + 0.3591306E+00 ( 9.773eV) + 0.3573150E+00 ( 9.723eV) + 0.3376663E+00 ( 9.188eV) + 0.3278337E+00 ( 8.921eV) + 0.3165078E+00 ( 8.613eV) + 0.2976087E+00 ( 8.098eV) + 0.2974578E+00 ( 8.094eV) + 0.2832995E+00 ( 7.709eV) + 0.2780367E+00 ( 7.566eV) + 0.2526054E+00 ( 6.874eV) + 0.2271335E+00 ( 6.181eV) + 0.2055841E+00 ( 5.594eV) + 0.2020968E+00 ( 5.499eV) + 0.1884138E+00 ( 5.127eV) + 0.1728024E+00 ( 4.702eV) + 0.1589316E+00 ( 4.325eV) + 0.1359054E+00 ( 3.698eV) + -0.7316892E-01 ( -1.991eV) + -0.7761662E-01 ( -2.112eV) + -0.1289968E+00 ( -3.510eV) + -0.1513971E+00 ( -4.120eV) + -0.1521091E+00 ( -4.139eV) + -0.1760957E+00 ( -4.792eV) + -0.1818579E+00 ( -4.949eV) + -0.2468657E+00 ( -6.718eV) + -0.2517848E+00 ( -6.851eV) + -0.2812692E+00 ( -7.654eV) + -0.3036352E+00 ( -8.262eV) + -0.4065868E+00 ( -11.064eV) + + Total PSPW energy : -0.2088969337E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307034E+01 + main loop : 0.131845E+02 + epilogue : 0.391910E-01 + total : 0.162940E+02 + cputime/step: 0.160786E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101126E+00 0.123325E-02 + dot products : 0.277014E+01 0.337822E-01 + geodesic : 0.231548E+01 0.282375E-01 + ffm_dgemm : 0.444067E+00 0.541545E-02 + fmf_dgemm : 0.183438E+01 0.223705E-01 + m_diagonalize : 0.424654E-01 0.517871E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289084E+00 0.352541E-02 + local pseudopotentials : 0.607967E-03 0.741424E-05 + non-local pseudopotentials : 0.358862E+01 0.437637E-01 + hartree potentials : 0.131209E-01 0.160011E-03 + ion-ion interaction : 0.117979E+01 0.143877E-01 + structure factors : 0.104176E+00 0.127044E-02 + phase factors : 0.679493E-04 0.828650E-06 + masking and packing : 0.376278E+00 0.458876E-02 + queue fft : 0.379906E+01 0.463300E-01 + queue fft (serial) : 0.202826E+01 0.247349E-01 + queue fft (message passing): 0.144694E+01 0.176456E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995845745287 47.99999999999999 4.1542547130291041E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.076 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495298 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993954E+03 -0.10684E-05 0.86619E-04 + 20 -0.2088993974E+03 -0.14439E-07 0.79215E-07 + 30 -0.2088993974E+03 -0.96514E-09 0.84421E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993974E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259748675E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596324888E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260643794E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009581656E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483878114E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454743704E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211483779E+01 ( -0.87739E-01/electron) + V_Coul (planewave) : 0.9192649776E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803096825E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477133227E+00 + + orbital energies: + 0.6143195E+00 ( 16.717eV) + 0.5950250E+00 ( 16.192eV) + 0.5783489E+00 ( 15.738eV) + 0.5674956E+00 ( 15.442eV) + 0.5564139E+00 ( 15.141eV) + 0.5358939E+00 ( 14.583eV) + 0.5246539E+00 ( 14.277eV) + 0.5207740E+00 ( 14.171eV) + 0.4952785E+00 ( 13.477eV) + 0.4876862E+00 ( 13.271eV) + 0.4718649E+00 ( 12.840eV) + 0.4571011E+00 ( 12.438eV) + 0.4537663E+00 ( 12.348eV) + 0.4339977E+00 ( 11.810eV) + 0.4290532E+00 ( 11.675eV) + 0.4157863E+00 ( 11.314eV) + 0.4109114E+00 ( 11.182eV) + 0.3995171E+00 ( 10.872eV) + 0.3841265E+00 ( 10.453eV) + 0.3589991E+00 ( 9.769eV) + 0.3570307E+00 ( 9.715eV) + 0.3376086E+00 ( 9.187eV) + 0.3278498E+00 ( 8.921eV) + 0.3163761E+00 ( 8.609eV) + 0.2976469E+00 ( 8.099eV) + 0.2974675E+00 ( 8.095eV) + 0.2832933E+00 ( 7.709eV) + 0.2782357E+00 ( 7.571eV) + 0.2527571E+00 ( 6.878eV) + 0.2270965E+00 ( 6.180eV) + 0.2056848E+00 ( 5.597eV) + 0.2020676E+00 ( 5.499eV) + 0.1884404E+00 ( 5.128eV) + 0.1727517E+00 ( 4.701eV) + 0.1588361E+00 ( 4.322eV) + 0.1359092E+00 ( 3.698eV) + -0.7314291E-01 ( -1.990eV) + -0.7758737E-01 ( -2.111eV) + -0.1292689E+00 ( -3.518eV) + -0.1513263E+00 ( -4.118eV) + -0.1521020E+00 ( -4.139eV) + -0.1760780E+00 ( -4.791eV) + -0.1819077E+00 ( -4.950eV) + -0.2468407E+00 ( -6.717eV) + -0.2516795E+00 ( -6.849eV) + -0.2813009E+00 ( -7.655eV) + -0.3035240E+00 ( -8.259eV) + -0.4065634E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993974E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306364E+01 + main loop : 0.102049E+02 + epilogue : 0.367091E-01 + total : 0.133052E+02 + cputime/step: 0.164595E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.771677E-01 0.124464E-02 + dot products : 0.219665E+01 0.354298E-01 + geodesic : 0.174967E+01 0.282205E-01 + ffm_dgemm : 0.335176E+00 0.540606E-02 + fmf_dgemm : 0.139995E+01 0.225798E-01 + m_diagonalize : 0.321684E-01 0.518845E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221512E+00 0.357278E-02 + local pseudopotentials : 0.594854E-03 0.959443E-05 + non-local pseudopotentials : 0.284399E+01 0.458707E-01 + hartree potentials : 0.996399E-02 0.160710E-03 + ion-ion interaction : 0.884828E+00 0.142714E-01 + structure factors : 0.810277E-01 0.130690E-02 + phase factors : 0.727177E-04 0.117287E-05 + masking and packing : 0.290996E+00 0.469348E-02 + queue fft : 0.291878E+01 0.470771E-01 + queue fft (serial) : 0.153804E+01 0.248071E-01 + queue fft (message passing): 0.112951E+01 0.182178E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995891524222 48.00000000000001 4.1084757775422531E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.841 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.113 gamma= 92.733 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492190 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006771E+03 -0.79769E-06 0.56163E-04 + 20 -0.2089006786E+03 -0.99469E-08 0.49698E-07 + 30 -0.2089006786E+03 -0.95362E-09 0.52792E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006786E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259420135E+02 ( 0.47071E+00/electron) + hartree energy : 0.4595417367E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260513796E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009647687E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483835883E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454571849E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211349160E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9190834734E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802920032E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477311298E+00 + + orbital energies: + 0.6143890E+00 ( 16.719eV) + 0.5947243E+00 ( 16.183eV) + 0.5786800E+00 ( 15.747eV) + 0.5675694E+00 ( 15.444eV) + 0.5562524E+00 ( 15.137eV) + 0.5354583E+00 ( 14.571eV) + 0.5245761E+00 ( 14.275eV) + 0.5206586E+00 ( 14.168eV) + 0.4953221E+00 ( 13.479eV) + 0.4877777E+00 ( 13.273eV) + 0.4718957E+00 ( 12.841eV) + 0.4569214E+00 ( 12.434eV) + 0.4538212E+00 ( 12.349eV) + 0.4339433E+00 ( 11.808eV) + 0.4292997E+00 ( 11.682eV) + 0.4155787E+00 ( 11.309eV) + 0.4108409E+00 ( 11.180eV) + 0.3995114E+00 ( 10.871eV) + 0.3840421E+00 ( 10.450eV) + 0.3589401E+00 ( 9.767eV) + 0.3568259E+00 ( 9.710eV) + 0.3375837E+00 ( 9.186eV) + 0.3278737E+00 ( 8.922eV) + 0.3161800E+00 ( 8.604eV) + 0.2974839E+00 ( 8.095eV) + 0.2974503E+00 ( 8.094eV) + 0.2831688E+00 ( 7.705eV) + 0.2784399E+00 ( 7.577eV) + 0.2528988E+00 ( 6.882eV) + 0.2272584E+00 ( 6.184eV) + 0.2057350E+00 ( 5.598eV) + 0.2019913E+00 ( 5.497eV) + 0.1883375E+00 ( 5.125eV) + 0.1727139E+00 ( 4.700eV) + 0.1585901E+00 ( 4.315eV) + 0.1358160E+00 ( 3.696eV) + -0.7312708E-01 ( -1.990eV) + -0.7755678E-01 ( -2.110eV) + -0.1294313E+00 ( -3.522eV) + -0.1512875E+00 ( -4.117eV) + -0.1521098E+00 ( -4.139eV) + -0.1761014E+00 ( -4.792eV) + -0.1819666E+00 ( -4.952eV) + -0.2468336E+00 ( -6.717eV) + -0.2516168E+00 ( -6.847eV) + -0.2813368E+00 ( -7.656eV) + -0.3034852E+00 ( -8.258eV) + -0.4065962E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006786E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306321E+01 + main loop : 0.912285E+01 + epilogue : 0.388310E-01 + total : 0.122249E+02 + cputime/step: 0.152047E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.734377E-01 0.122396E-02 + dot products : 0.180019E+01 0.300031E-01 + geodesic : 0.158336E+01 0.263893E-01 + ffm_dgemm : 0.312598E+00 0.520997E-02 + fmf_dgemm : 0.128126E+01 0.213543E-01 + m_diagonalize : 0.303864E-01 0.506441E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211570E+00 0.352617E-02 + local pseudopotentials : 0.598907E-03 0.998179E-05 + non-local pseudopotentials : 0.236996E+01 0.394993E-01 + hartree potentials : 0.878596E-02 0.146433E-03 + ion-ion interaction : 0.885580E+00 0.147597E-01 + structure factors : 0.724382E-01 0.120730E-02 + phase factors : 0.679493E-04 0.113249E-05 + masking and packing : 0.270771E+00 0.451284E-02 + queue fft : 0.269447E+01 0.449079E-01 + queue fft (serial) : 0.147601E+01 0.246001E-01 + queue fft (message passing): 0.999140E+00 0.166523E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995441239079 48.00000000000000 4.5587609214692293E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.076 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495298 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994028E+03 -0.77356E-06 0.51100E-04 + 20 -0.2088994042E+03 -0.91533E-08 0.46969E-07 + 30 -0.2088994042E+03 -0.83878E-09 0.45352E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994042E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259752991E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596240936E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260638412E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009590368E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483876012E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454726166E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211377244E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9192481873E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803089617E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477128161E+00 + + orbital energies: + 0.6143237E+00 ( 16.717eV) + 0.5950086E+00 ( 16.191eV) + 0.5783546E+00 ( 15.738eV) + 0.5674861E+00 ( 15.442eV) + 0.5564035E+00 ( 15.141eV) + 0.5358947E+00 ( 14.583eV) + 0.5246567E+00 ( 14.277eV) + 0.5207855E+00 ( 14.171eV) + 0.4952747E+00 ( 13.477eV) + 0.4876822E+00 ( 13.271eV) + 0.4718750E+00 ( 12.840eV) + 0.4570848E+00 ( 12.438eV) + 0.4537635E+00 ( 12.348eV) + 0.4340063E+00 ( 11.810eV) + 0.4290562E+00 ( 11.675eV) + 0.4157777E+00 ( 11.314eV) + 0.4109118E+00 ( 11.182eV) + 0.3995215E+00 ( 10.872eV) + 0.3841252E+00 ( 10.453eV) + 0.3590040E+00 ( 9.769eV) + 0.3570204E+00 ( 9.715eV) + 0.3376164E+00 ( 9.187eV) + 0.3278434E+00 ( 8.921eV) + 0.3163761E+00 ( 8.609eV) + 0.2976487E+00 ( 8.099eV) + 0.2974683E+00 ( 8.095eV) + 0.2833000E+00 ( 7.709eV) + 0.2782499E+00 ( 7.572eV) + 0.2527609E+00 ( 6.878eV) + 0.2270983E+00 ( 6.180eV) + 0.2056882E+00 ( 5.597eV) + 0.2020674E+00 ( 5.499eV) + 0.1884486E+00 ( 5.128eV) + 0.1727600E+00 ( 4.701eV) + 0.1588141E+00 ( 4.322eV) + 0.1359150E+00 ( 3.698eV) + -0.7314263E-01 ( -1.990eV) + -0.7758180E-01 ( -2.111eV) + -0.1292841E+00 ( -3.518eV) + -0.1513351E+00 ( -4.118eV) + -0.1520997E+00 ( -4.139eV) + -0.1760727E+00 ( -4.791eV) + -0.1819001E+00 ( -4.950eV) + -0.2468372E+00 ( -6.717eV) + -0.2516766E+00 ( -6.849eV) + -0.2813045E+00 ( -7.655eV) + -0.3035084E+00 ( -8.259eV) + -0.4065640E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994042E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306286E+01 + main loop : 0.966803E+01 + epilogue : 0.373080E-01 + total : 0.127682E+02 + cputime/step: 0.163865E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.745158E-01 0.126298E-02 + dot products : 0.199949E+01 0.338897E-01 + geodesic : 0.163199E+01 0.276608E-01 + ffm_dgemm : 0.322659E+00 0.546879E-02 + fmf_dgemm : 0.134788E+01 0.228454E-01 + m_diagonalize : 0.309663E-01 0.524852E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208008E+00 0.352556E-02 + local pseudopotentials : 0.593901E-03 0.100661E-04 + non-local pseudopotentials : 0.264927E+01 0.449029E-01 + hartree potentials : 0.945663E-02 0.160282E-03 + ion-ion interaction : 0.884608E+00 0.149934E-01 + structure factors : 0.776975E-01 0.131691E-02 + phase factors : 0.679493E-04 0.115168E-05 + masking and packing : 0.274238E+00 0.464811E-02 + queue fft : 0.276632E+01 0.468868E-01 + queue fft (serial) : 0.146149E+01 0.247711E-01 + queue fft (message passing): 0.106679E+01 0.180812E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:54 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.076 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495298 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994171E+03 -0.10965E-07 0.28800E-05 + 20 -0.2088994171E+03 -0.71174E-09 0.45328E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994171E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259759240E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596070737E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260626920E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009607762E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483871490E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454690665E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211161560E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9192141473E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803074323E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477119308E+00 + + orbital energies: + 0.6143319E+00 ( 16.717eV) + 0.5949744E+00 ( 16.190eV) + 0.5783660E+00 ( 15.738eV) + 0.5674654E+00 ( 15.442eV) + 0.5563823E+00 ( 15.140eV) + 0.5358959E+00 ( 14.583eV) + 0.5246619E+00 ( 14.277eV) + 0.5208088E+00 ( 14.172eV) + 0.4952671E+00 ( 13.477eV) + 0.4876741E+00 ( 13.270eV) + 0.4718945E+00 ( 12.841eV) + 0.4570510E+00 ( 12.437eV) + 0.4537582E+00 ( 12.347eV) + 0.4340231E+00 ( 11.810eV) + 0.4290619E+00 ( 11.675eV) + 0.4157608E+00 ( 11.314eV) + 0.4109127E+00 ( 11.182eV) + 0.3995305E+00 ( 10.872eV) + 0.3841223E+00 ( 10.453eV) + 0.3590134E+00 ( 9.769eV) + 0.3569995E+00 ( 9.715eV) + 0.3376319E+00 ( 9.188eV) + 0.3278304E+00 ( 8.921eV) + 0.3163766E+00 ( 8.609eV) + 0.2976528E+00 ( 8.100eV) + 0.2974689E+00 ( 8.095eV) + 0.2833126E+00 ( 7.709eV) + 0.2782783E+00 ( 7.572eV) + 0.2527681E+00 ( 6.878eV) + 0.2271019E+00 ( 6.180eV) + 0.2056953E+00 ( 5.597eV) + 0.2020674E+00 ( 5.499eV) + 0.1884645E+00 ( 5.128eV) + 0.1727757E+00 ( 4.702eV) + 0.1587693E+00 ( 4.320eV) + 0.1359261E+00 ( 3.699eV) + -0.7314275E-01 ( -1.990eV) + -0.7757017E-01 ( -2.111eV) + -0.1293154E+00 ( -3.519eV) + -0.1513524E+00 ( -4.119eV) + -0.1520946E+00 ( -4.139eV) + -0.1760632E+00 ( -4.791eV) + -0.1818849E+00 ( -4.949eV) + -0.2468310E+00 ( -6.717eV) + -0.2516710E+00 ( -6.848eV) + -0.2813112E+00 ( -7.655eV) + -0.3034772E+00 ( -8.258eV) + -0.4065657E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994171E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222507E+00 + main loop : 0.593752E+01 + epilogue : 0.368381E-01 + total : 0.619686E+01 + cputime/step: 0.160473E+00 ( 37 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.464964E-01 0.125666E-02 + dot products : 0.116915E+01 0.315987E-01 + geodesic : 0.105446E+01 0.284990E-01 + ffm_dgemm : 0.194107E+00 0.524614E-02 + fmf_dgemm : 0.808367E+00 0.218477E-01 + m_diagonalize : 0.188792E-01 0.510248E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130431E+00 0.352516E-02 + local pseudopotentials : 0.587940E-03 0.158903E-04 + non-local pseudopotentials : 0.152862E+01 0.413141E-01 + hartree potentials : 0.574207E-02 0.155191E-03 + ion-ion interaction : 0.589751E+00 0.159392E-01 + structure factors : 0.486457E-01 0.131475E-02 + phase factors : 0.658035E-04 0.177847E-05 + masking and packing : 0.170402E+00 0.460545E-02 + queue fft : 0.169059E+01 0.456915E-01 + queue fft (serial) : 0.912531E+00 0.246630E-01 + queue fft (message passing): 0.635511E+00 0.171760E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:01 2011 <<< +warning: line search wanted E= -208.907321 found E= -208.896934 Giving up search, set alpha= 0.01 + + -------- + Step 144 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209243 5.24383273 3.33578871 + 2 Si 14.0000 4.11527956 5.44237802 7.50782539 + 3 Si 14.0000 1.09444413 9.73262674 4.38032201 + 4 Si 14.0000 4.08292787 0.95358401 6.46329209 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886487 7.61506903 8.96643828 + 7 Mg 12.0000 4.37850712 3.07114171 1.87717582 + 8 O 8.0000 1.00162050 8.18805752 1.87142449 + 9 O 8.0000 4.17575150 2.49815322 8.97218961 + 10 O 8.0000 3.57164910 6.66349355 4.34365927 + 11 O 8.0000 1.60572289 4.02271719 6.49995483 + 12 O 8.0000 1.60392723 4.40203322 0.47352293 + 13 O 8.0000 3.57344477 6.28417752 10.37009117 + 14 O 8.0000 1.71965770 1.35551846 2.72393213 + 15 O 8.0000 3.45771429 9.33069229 8.11968197 + 16 O 8.0000 4.50944935 10.30308218 3.95837582 + 17 O 8.0000 0.66792264 0.38312856 6.88523829 + 18 O 8.0000 -0.01916543 7.30351204 5.85523131 + 19 O 8.0000 5.19653742 3.38269870 4.98838279 + 20 H 1.0000 4.44203201 7.11785324 2.64181571 + 21 H 1.0000 0.73533998 3.56835750 8.20179840 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.085 gamma= 92.770 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.085 gamma= 92.770 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494511 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992482E+03 -0.29755E-07 0.46631E-05 + 20 -0.2088992482E+03 -0.48357E-09 0.18912E-08 + 30 -0.2088992482E+03 -0.22958E-09 0.13189E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992482E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259702297E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596084197E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260603127E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009598217E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483858616E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454690310E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211067851E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9192168393E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803042374E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477144471E+00 + + orbital energies: + 0.6143217E+00 ( 16.717eV) + 0.5949812E+00 ( 16.190eV) + 0.5783701E+00 ( 15.738eV) + 0.5674795E+00 ( 15.442eV) + 0.5564043E+00 ( 15.141eV) + 0.5359241E+00 ( 14.583eV) + 0.5246561E+00 ( 14.277eV) + 0.5207707E+00 ( 14.171eV) + 0.4952520E+00 ( 13.477eV) + 0.4876606E+00 ( 13.270eV) + 0.4718401E+00 ( 12.840eV) + 0.4570523E+00 ( 12.437eV) + 0.4537640E+00 ( 12.348eV) + 0.4339757E+00 ( 11.809eV) + 0.4290869E+00 ( 11.676eV) + 0.4157626E+00 ( 11.314eV) + 0.4109257E+00 ( 11.182eV) + 0.3994938E+00 ( 10.871eV) + 0.3841074E+00 ( 10.452eV) + 0.3589911E+00 ( 9.769eV) + 0.3569882E+00 ( 9.714eV) + 0.3376197E+00 ( 9.187eV) + 0.3278416E+00 ( 8.921eV) + 0.3163608E+00 ( 8.609eV) + 0.2976616E+00 ( 8.100eV) + 0.2974602E+00 ( 8.094eV) + 0.2832893E+00 ( 7.709eV) + 0.2782721E+00 ( 7.572eV) + 0.2527779E+00 ( 6.878eV) + 0.2270980E+00 ( 6.180eV) + 0.2056811E+00 ( 5.597eV) + 0.2020713E+00 ( 5.499eV) + 0.1884422E+00 ( 5.128eV) + 0.1727559E+00 ( 4.701eV) + 0.1588111E+00 ( 4.322eV) + 0.1359124E+00 ( 3.698eV) + -0.7313816E-01 ( -1.990eV) + -0.7758589E-01 ( -2.111eV) + -0.1293151E+00 ( -3.519eV) + -0.1513183E+00 ( -4.118eV) + -0.1521075E+00 ( -4.139eV) + -0.1760803E+00 ( -4.791eV) + -0.1819217E+00 ( -4.950eV) + -0.2468363E+00 ( -6.717eV) + -0.2516627E+00 ( -6.848eV) + -0.2813108E+00 ( -7.655eV) + -0.3035109E+00 ( -8.259eV) + -0.4065642E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992482E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00077 -0.00507 0.00976 ) + 2 Si ( -0.00077 0.00507 -0.00976 ) + 3 Si ( 0.00387 0.00645 -0.00641 ) + 4 Si ( -0.00387 -0.00645 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00262 -0.00073 ) + 7 Mg ( 0.01103 -0.00262 0.00073 ) + 8 O ( 0.01077 -0.00089 0.00862 ) + 9 O ( -0.01077 0.00089 -0.00862 ) + 10 O ( 0.01466 0.00242 -0.00141 ) + 11 O ( -0.01466 -0.00242 0.00141 ) + 12 O ( 0.01049 -0.01587 -0.01163 ) + 13 O ( -0.01049 0.01587 0.01163 ) + 14 O ( 0.00270 -0.00325 0.02128 ) + 15 O ( -0.00270 0.00325 -0.02128 ) + 16 O ( -0.04227 -0.02059 0.02529 ) + 17 O ( 0.04227 0.02059 -0.02529 ) + 18 O ( 0.01145 0.00548 -0.01794 ) + 19 O ( -0.01145 -0.00548 0.01794 ) + 20 H ( 0.00324 0.01059 -0.00496 ) + 21 H ( -0.00324 -0.01059 0.00496 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102087E+00 + |F|/nion = 0.486127E-02 + max|Fatom|= 0.533895E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04767 0.03294 -0.03160 ) + ( 0.04829 0.02058 -0.02524 ) + ( -0.02661 -0.01986 0.07736 ) + =================================================== + |S| = 0.12180E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04184 + dE/db = 0.02026 + dE/dc = 0.08078 + dE/dalpha = 0.26297 + dE/dbeta = 0.21637 + dE/dgamma = -0.33130 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304415E+01 + main loop : 0.127296E+02 + epilogue : 0.375221E-01 + total : 0.158113E+02 + cputime/step: 0.244800E+00 ( 52 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.906572E-01 0.174341E-02 + dot products : 0.179834E+01 0.345834E-01 + geodesic : 0.139944E+01 0.269124E-01 + ffm_dgemm : 0.252874E+00 0.486296E-02 + fmf_dgemm : 0.106146E+01 0.204126E-01 + m_diagonalize : 0.250392E-01 0.481523E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183543E+00 0.352967E-02 + local pseudopotentials : 0.440812E-02 0.847716E-04 + non-local pseudopotentials : 0.243234E+01 0.467758E-01 + hartree potentials : 0.810409E-02 0.155848E-03 + ion-ion interaction : 0.182981E+01 0.351887E-01 + structure factors : 0.852790E-01 0.163998E-02 + phase factors : 0.720024E-04 0.138466E-05 + masking and packing : 0.247473E+00 0.475910E-02 + queue fft : 0.234624E+01 0.451200E-01 + queue fft (serial) : 0.128155E+01 0.246453E-01 + queue fft (message passing): 0.869301E+00 0.167173E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 144 -208.89924824 7.5D-03 0.30656 0.10825 0.00020 0.00138 11761.0 + ok ok + + Forcing step in negative mode 1 eval=-2.0D+03 grad=-2.7D-01 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.36 + Restricting overall step due to uphill motion. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987447873154 47.99999999999999 1.2552126845832845E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.302 0.867 > + a2=< -0.083 10.952 0.042 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.616 b= 10.953 c= 10.043 + alpha= 89.684 beta= 89.870 gamma= 93.018 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513659 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954122E+03 -0.10229E-04 0.10143E-02 + 20 -0.2088954311E+03 -0.14334E-06 0.82466E-06 + 30 -0.2088954314E+03 -0.32381E-08 0.10484E-07 + 40 -0.2088954314E+03 -0.93303E-09 0.54694E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954314E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260485525E+02 ( 0.47093E+00/electron) + hartree energy : 0.4600430150E+02 ( 0.95842E+00/electron) + exc-corr energy : -0.5261289371E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009227333E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1484063821E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1455631254E+03 ( -0.30326E+01/electron) + V_nl (planewave) : -0.4207362662E+01 ( -0.87653E-01/electron) + V_Coul (planewave) : 0.9200860301E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6803964182E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8476827281E+00 + + orbital energies: + 0.6141833E+00 ( 16.713eV) + 0.5959272E+00 ( 16.216eV) + 0.5778786E+00 ( 15.725eV) + 0.5677806E+00 ( 15.450eV) + 0.5565184E+00 ( 15.144eV) + 0.5354388E+00 ( 14.570eV) + 0.5247195E+00 ( 14.278eV) + 0.5208893E+00 ( 14.174eV) + 0.4956934E+00 ( 13.489eV) + 0.4881323E+00 ( 13.283eV) + 0.4726690E+00 ( 12.862eV) + 0.4581994E+00 ( 12.468eV) + 0.4538120E+00 ( 12.349eV) + 0.4344167E+00 ( 11.821eV) + 0.4283646E+00 ( 11.656eV) + 0.4162034E+00 ( 11.326eV) + 0.4105889E+00 ( 11.173eV) + 0.3999909E+00 ( 10.884eV) + 0.3845045E+00 ( 10.463eV) + 0.3591803E+00 ( 9.774eV) + 0.3578623E+00 ( 9.738eV) + 0.3375142E+00 ( 9.184eV) + 0.3279902E+00 ( 8.925eV) + 0.3168256E+00 ( 8.621eV) + 0.2975355E+00 ( 8.096eV) + 0.2973504E+00 ( 8.091eV) + 0.2833039E+00 ( 7.709eV) + 0.2774681E+00 ( 7.550eV) + 0.2522336E+00 ( 6.864eV) + 0.2270399E+00 ( 6.178eV) + 0.2056770E+00 ( 5.597eV) + 0.2020130E+00 ( 5.497eV) + 0.1884081E+00 ( 5.127eV) + 0.1727187E+00 ( 4.700eV) + 0.1592990E+00 ( 4.335eV) + 0.1358317E+00 ( 3.696eV) + -0.7330814E-01 ( -1.995eV) + -0.7770512E-01 ( -2.114eV) + -0.1284038E+00 ( -3.494eV) + -0.1515779E+00 ( -4.125eV) + -0.1521225E+00 ( -4.139eV) + -0.1761356E+00 ( -4.793eV) + -0.1817321E+00 ( -4.945eV) + -0.2469704E+00 ( -6.720eV) + -0.2521009E+00 ( -6.860eV) + -0.2812018E+00 ( -7.652eV) + -0.3038596E+00 ( -8.269eV) + -0.4066169E+00 ( -11.065eV) + + Total PSPW energy : -0.2088954314E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306154E+01 + main loop : 0.122823E+02 + epilogue : 0.365520E-01 + total : 0.153804E+02 + cputime/step: 0.159510E+00 ( 77 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.953021E-01 0.123769E-02 + dot products : 0.244535E+01 0.317578E-01 + geodesic : 0.216206E+01 0.280787E-01 + ffm_dgemm : 0.401955E+00 0.522020E-02 + fmf_dgemm : 0.169984E+01 0.220759E-01 + m_diagonalize : 0.392168E-01 0.509309E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271122E+00 0.352107E-02 + local pseudopotentials : 0.562906E-03 0.731047E-05 + non-local pseudopotentials : 0.323988E+01 0.420764E-01 + hartree potentials : 0.127687E-01 0.165828E-03 + ion-ion interaction : 0.117971E+01 0.153210E-01 + structure factors : 0.996745E-01 0.129447E-02 + phase factors : 0.641346E-04 0.832917E-06 + masking and packing : 0.344414E+00 0.447291E-02 + queue fft : 0.355531E+01 0.461729E-01 + queue fft (serial) : 0.190948E+01 0.247984E-01 + queue fft (message passing): 0.134506E+01 0.174683E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:32 2011 <<< + Line search: + step= 0.18 grad=-1.8D-02 hess= 2.2D-01 energy= -208.895431 mode=bracket + new step= 0.04 predicted energy= -208.899604 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.037 gamma= 92.826 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498587 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966127E+03 -0.59470E-05 0.61918E-03 + 20 -0.2088966240E+03 -0.87062E-07 0.49505E-06 + 30 -0.2088966242E+03 -0.21511E-08 0.65609E-08 + 40 -0.2088966242E+03 -0.89355E-09 0.21777E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966242E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259927925E+02 ( 0.47082E+00/electron) + hartree energy : 0.4596916583E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5260729405E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009515683E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483875536E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454852496E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4209231653E+01 ( -0.87692E-01/electron) + V_Coul (planewave) : 0.9193833166E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803212478E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477009783E+00 + + orbital energies: + 0.6142408E+00 ( 16.714eV) + 0.5951755E+00 ( 16.196eV) + 0.5782136E+00 ( 15.734eV) + 0.5673646E+00 ( 15.439eV) + 0.5564260E+00 ( 15.141eV) + 0.5360137E+00 ( 14.586eV) + 0.5248124E+00 ( 14.281eV) + 0.5208602E+00 ( 14.173eV) + 0.4953700E+00 ( 13.480eV) + 0.4877078E+00 ( 13.271eV) + 0.4720721E+00 ( 12.846eV) + 0.4573471E+00 ( 12.445eV) + 0.4537928E+00 ( 12.348eV) + 0.4341024E+00 ( 11.813eV) + 0.4289591E+00 ( 11.673eV) + 0.4158849E+00 ( 11.317eV) + 0.4108582E+00 ( 11.180eV) + 0.3996183E+00 ( 10.874eV) + 0.3841712E+00 ( 10.454eV) + 0.3591025E+00 ( 9.772eV) + 0.3572102E+00 ( 9.720eV) + 0.3376855E+00 ( 9.189eV) + 0.3278005E+00 ( 8.920eV) + 0.3164753E+00 ( 8.612eV) + 0.2976335E+00 ( 8.099eV) + 0.2974380E+00 ( 8.094eV) + 0.2832844E+00 ( 7.709eV) + 0.2781120E+00 ( 7.568eV) + 0.2526428E+00 ( 6.875eV) + 0.2271267E+00 ( 6.180eV) + 0.2055738E+00 ( 5.594eV) + 0.2020970E+00 ( 5.499eV) + 0.1884138E+00 ( 5.127eV) + 0.1728030E+00 ( 4.702eV) + 0.1588710E+00 ( 4.323eV) + 0.1359055E+00 ( 3.698eV) + -0.7316561E-01 ( -1.991eV) + -0.7761293E-01 ( -2.112eV) + -0.1291049E+00 ( -3.513eV) + -0.1513874E+00 ( -4.119eV) + -0.1521286E+00 ( -4.140eV) + -0.1761108E+00 ( -4.792eV) + -0.1818988E+00 ( -4.950eV) + -0.2468571E+00 ( -6.717eV) + -0.2517588E+00 ( -6.851eV) + -0.2812978E+00 ( -7.655eV) + -0.3036087E+00 ( -8.262eV) + -0.4065951E+00 ( -11.064eV) + + Total PSPW energy : -0.2088966242E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305185E+01 + main loop : 0.113778E+02 + epilogue : 0.370750E-01 + total : 0.144667E+02 + cputime/step: 0.158024E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.877512E-01 0.121877E-02 + dot products : 0.223158E+01 0.309942E-01 + geodesic : 0.210344E+01 0.292144E-01 + ffm_dgemm : 0.387019E+00 0.537527E-02 + fmf_dgemm : 0.159618E+01 0.221691E-01 + m_diagonalize : 0.379345E-01 0.526869E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254162E+00 0.353003E-02 + local pseudopotentials : 0.594139E-03 0.825193E-05 + non-local pseudopotentials : 0.289754E+01 0.402436E-01 + hartree potentials : 0.109682E-01 0.152336E-03 + ion-ion interaction : 0.117968E+01 0.163844E-01 + structure factors : 0.930216E-01 0.129197E-02 + phase factors : 0.700951E-04 0.973543E-06 + masking and packing : 0.315534E+00 0.438241E-02 + queue fft : 0.323280E+01 0.448999E-01 + queue fft (serial) : 0.176727E+01 0.245454E-01 + queue fft (message passing): 0.119672E+01 0.166211E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995860170707 47.99999999999999 4.1398292928818137E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.073 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944060E+03 -0.26898E-06 0.29486E-04 + 20 -0.2088944065E+03 -0.40356E-08 0.19589E-07 + 30 -0.2088944065E+03 -0.86092E-09 0.13389E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944065E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259816743E+02 ( 0.47080E+00/electron) + hartree energy : 0.4595904074E+02 ( 0.95748E+00/electron) + exc-corr energy : -0.5260552729E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009577656E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483750029E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454612934E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203863848E+01 ( -0.87580E-01/electron) + V_Coul (planewave) : 0.9191808148E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802975974E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476955890E+00 + + orbital energies: + 0.6142275E+00 ( 16.714eV) + 0.5949741E+00 ( 16.190eV) + 0.5783006E+00 ( 15.736eV) + 0.5675403E+00 ( 15.444eV) + 0.5564077E+00 ( 15.141eV) + 0.5361483E+00 ( 14.589eV) + 0.5248286E+00 ( 14.281eV) + 0.5208408E+00 ( 14.173eV) + 0.4952891E+00 ( 13.478eV) + 0.4875991E+00 ( 13.268eV) + 0.4719800E+00 ( 12.843eV) + 0.4571789E+00 ( 12.441eV) + 0.4537777E+00 ( 12.348eV) + 0.4340413E+00 ( 11.811eV) + 0.4290556E+00 ( 11.675eV) + 0.4157943E+00 ( 11.314eV) + 0.4108948E+00 ( 11.181eV) + 0.3995262E+00 ( 10.872eV) + 0.3841256E+00 ( 10.453eV) + 0.3590831E+00 ( 9.771eV) + 0.3570751E+00 ( 9.717eV) + 0.3377273E+00 ( 9.190eV) + 0.3277716E+00 ( 8.919eV) + 0.3164134E+00 ( 8.610eV) + 0.2977084E+00 ( 8.101eV) + 0.2974567E+00 ( 8.094eV) + 0.2832887E+00 ( 7.709eV) + 0.2782400E+00 ( 7.571eV) + 0.2527129E+00 ( 6.877eV) + 0.2271371E+00 ( 6.181eV) + 0.2056526E+00 ( 5.596eV) + 0.2021311E+00 ( 5.500eV) + 0.1884069E+00 ( 5.127eV) + 0.1728314E+00 ( 4.703eV) + 0.1587976E+00 ( 4.321eV) + 0.1359111E+00 ( 3.698eV) + -0.7317299E-01 ( -1.991eV) + -0.7762453E-01 ( -2.112eV) + -0.1292894E+00 ( -3.518eV) + -0.1513778E+00 ( -4.119eV) + -0.1521591E+00 ( -4.140eV) + -0.1761291E+00 ( -4.793eV) + -0.1819530E+00 ( -4.951eV) + -0.2468683E+00 ( -6.718eV) + -0.2517082E+00 ( -6.849eV) + -0.2813322E+00 ( -7.655eV) + -0.3035721E+00 ( -8.261eV) + -0.4066053E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944065E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305702E+01 + main loop : 0.892129E+01 + epilogue : 0.371230E-01 + total : 0.120154E+02 + cputime/step: 0.159309E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.702808E-01 0.125501E-02 + dot products : 0.171166E+01 0.305653E-01 + geodesic : 0.152703E+01 0.272684E-01 + ffm_dgemm : 0.293802E+00 0.524647E-02 + fmf_dgemm : 0.127461E+01 0.227610E-01 + m_diagonalize : 0.287836E-01 0.513992E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197320E+00 0.352357E-02 + local pseudopotentials : 0.616074E-03 0.110013E-04 + non-local pseudopotentials : 0.235003E+01 0.419649E-01 + hartree potentials : 0.914145E-02 0.163240E-03 + ion-ion interaction : 0.884694E+00 0.157981E-01 + structure factors : 0.717776E-01 0.128174E-02 + phase factors : 0.660419E-04 0.117932E-05 + masking and packing : 0.262781E+00 0.469251E-02 + queue fft : 0.257341E+01 0.459537E-01 + queue fft (serial) : 0.138284E+01 0.246936E-01 + queue fft (message passing): 0.973990E+00 0.173927E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.756 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067572E+03 -0.53119E-06 0.31054E-04 + 20 -0.2089067581E+03 -0.62175E-08 0.22853E-07 + 30 -0.2089067582E+03 -0.87469E-09 0.27446E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067582E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259496935E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596458418E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260706343E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009618729E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484019059E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454839795E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220332394E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9192916836E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803179304E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477447495E+00 + + orbital energies: + 0.6142910E+00 ( 16.716eV) + 0.5948613E+00 ( 16.187eV) + 0.5784890E+00 ( 15.742eV) + 0.5674423E+00 ( 15.441eV) + 0.5562557E+00 ( 15.137eV) + 0.5354752E+00 ( 14.571eV) + 0.5245147E+00 ( 14.273eV) + 0.5206925E+00 ( 14.169eV) + 0.4952050E+00 ( 13.475eV) + 0.4877624E+00 ( 13.273eV) + 0.4719011E+00 ( 12.841eV) + 0.4570008E+00 ( 12.436eV) + 0.4537296E+00 ( 12.347eV) + 0.4339108E+00 ( 11.807eV) + 0.4292346E+00 ( 11.680eV) + 0.4156566E+00 ( 11.311eV) + 0.4108612E+00 ( 11.180eV) + 0.3995071E+00 ( 10.871eV) + 0.3840944E+00 ( 10.452eV) + 0.3589448E+00 ( 9.767eV) + 0.3569249E+00 ( 9.712eV) + 0.3375478E+00 ( 9.185eV) + 0.3278695E+00 ( 8.922eV) + 0.3162490E+00 ( 8.606eV) + 0.2974646E+00 ( 8.094eV) + 0.2974339E+00 ( 8.094eV) + 0.2832031E+00 ( 7.706eV) + 0.2783774E+00 ( 7.575eV) + 0.2528734E+00 ( 6.881eV) + 0.2270947E+00 ( 6.180eV) + 0.2056965E+00 ( 5.597eV) + 0.2019951E+00 ( 5.497eV) + 0.1883681E+00 ( 5.126eV) + 0.1727500E+00 ( 4.701eV) + 0.1587026E+00 ( 4.319eV) + 0.1358521E+00 ( 3.697eV) + -0.7306789E-01 ( -1.988eV) + -0.7750895E-01 ( -2.109eV) + -0.1293082E+00 ( -3.519eV) + -0.1512385E+00 ( -4.115eV) + -0.1520386E+00 ( -4.137eV) + -0.1760515E+00 ( -4.791eV) + -0.1818999E+00 ( -4.950eV) + -0.2467721E+00 ( -6.715eV) + -0.2515760E+00 ( -6.846eV) + -0.2812730E+00 ( -7.654eV) + -0.3034694E+00 ( -8.258eV) + -0.4065439E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304597E+01 + main loop : 0.919037E+01 + epilogue : 0.368330E-01 + total : 0.122732E+02 + cputime/step: 0.164114E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.694783E-01 0.124068E-02 + dot products : 0.193951E+01 0.346342E-01 + geodesic : 0.165319E+01 0.295213E-01 + ffm_dgemm : 0.306469E+00 0.547266E-02 + fmf_dgemm : 0.123617E+01 0.220746E-01 + m_diagonalize : 0.294521E-01 0.525930E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197399E+00 0.352499E-02 + local pseudopotentials : 0.583887E-03 0.104266E-04 + non-local pseudopotentials : 0.242936E+01 0.433815E-01 + hartree potentials : 0.917411E-02 0.163823E-03 + ion-ion interaction : 0.884831E+00 0.158006E-01 + structure factors : 0.749807E-01 0.133894E-02 + phase factors : 0.648499E-04 0.115803E-05 + masking and packing : 0.261684E+00 0.467294E-02 + queue fft : 0.259221E+01 0.462895E-01 + queue fft (serial) : 0.138627E+01 0.247549E-01 + queue fft (message passing): 0.980331E+00 0.175059E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995906437441 48.00000000000000 4.0935625591487224E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.269 0.840 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.122 gamma= 92.727 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491553 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006012E+03 -0.21770E-06 0.18207E-04 + 20 -0.2089006016E+03 -0.32813E-08 0.15402E-07 + 30 -0.2089006016E+03 -0.95973E-09 0.77834E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006016E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259441179E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595305981E+02 ( 0.95736E+00/electron) + exc-corr energy : -0.5260498432E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009659608E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483829158E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454544276E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211204484E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9190611963E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802899152E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477290214E+00 + + orbital energies: + 0.6143987E+00 ( 16.719eV) + 0.5947067E+00 ( 16.183eV) + 0.5786919E+00 ( 15.747eV) + 0.5675600E+00 ( 15.444eV) + 0.5562567E+00 ( 15.137eV) + 0.5354801E+00 ( 14.571eV) + 0.5245873E+00 ( 14.275eV) + 0.5206635E+00 ( 14.168eV) + 0.4953151E+00 ( 13.478eV) + 0.4877688E+00 ( 13.273eV) + 0.4718882E+00 ( 12.841eV) + 0.4568944E+00 ( 12.433eV) + 0.4538155E+00 ( 12.349eV) + 0.4339354E+00 ( 11.808eV) + 0.4293233E+00 ( 11.683eV) + 0.4155772E+00 ( 11.309eV) + 0.4108555E+00 ( 11.180eV) + 0.3995019E+00 ( 10.871eV) + 0.3840305E+00 ( 10.450eV) + 0.3589425E+00 ( 9.767eV) + 0.3568088E+00 ( 9.709eV) + 0.3375938E+00 ( 9.186eV) + 0.3278806E+00 ( 8.922eV) + 0.3161700E+00 ( 8.603eV) + 0.2974831E+00 ( 8.095eV) + 0.2974639E+00 ( 8.094eV) + 0.2831706E+00 ( 7.706eV) + 0.2784652E+00 ( 7.577eV) + 0.2529175E+00 ( 6.882eV) + 0.2272663E+00 ( 6.184eV) + 0.2057343E+00 ( 5.598eV) + 0.2019985E+00 ( 5.497eV) + 0.1883417E+00 ( 5.125eV) + 0.1727233E+00 ( 4.700eV) + 0.1585798E+00 ( 4.315eV) + 0.1358235E+00 ( 3.696eV) + -0.7311925E-01 ( -1.990eV) + -0.7755634E-01 ( -2.110eV) + -0.1294539E+00 ( -3.523eV) + -0.1512766E+00 ( -4.116eV) + -0.1521068E+00 ( -4.139eV) + -0.1760949E+00 ( -4.792eV) + -0.1819675E+00 ( -4.952eV) + -0.2468296E+00 ( -6.717eV) + -0.2515989E+00 ( -6.846eV) + -0.2813377E+00 ( -7.656eV) + -0.3034751E+00 ( -8.258eV) + -0.4065918E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006016E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306222E+01 + main loop : 0.873214E+01 + epilogue : 0.402679E-01 + total : 0.118346E+02 + cputime/step: 0.161706E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.686405E-01 0.127112E-02 + dot products : 0.174734E+01 0.323581E-01 + geodesic : 0.142690E+01 0.264240E-01 + ffm_dgemm : 0.286389E+00 0.530351E-02 + fmf_dgemm : 0.117815E+01 0.218176E-01 + m_diagonalize : 0.276468E-01 0.511977E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190408E+00 0.352607E-02 + local pseudopotentials : 0.593901E-03 0.109982E-04 + non-local pseudopotentials : 0.235379E+01 0.435887E-01 + hartree potentials : 0.861597E-02 0.159555E-03 + ion-ion interaction : 0.886004E+00 0.164075E-01 + structure factors : 0.723403E-01 0.133963E-02 + phase factors : 0.679493E-04 0.125832E-05 + masking and packing : 0.256921E+00 0.475780E-02 + queue fft : 0.251135E+01 0.465065E-01 + queue fft (serial) : 0.133900E+01 0.247963E-01 + queue fft (message passing): 0.959592E+00 0.177702E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:22 2011 <<< +warning: line search wanted E= -208.899604 found E= -208.896624 Flipped sign to alpha=-0.01 + + -------- + Step 145 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06210254 5.24426970 3.33540327 + 2 Si 14.0000 4.11539666 5.44355026 7.50687378 + 3 Si 14.0000 1.09441521 9.73305414 4.38000229 + 4 Si 14.0000 4.08308399 0.95476582 6.46227476 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885902 7.61555600 8.96602875 + 7 Mg 12.0000 4.37864018 3.07226396 1.87624830 + 8 O 8.0000 1.00175718 8.18862916 1.87100332 + 9 O 8.0000 4.17574202 2.49919080 8.97127373 + 10 O 8.0000 3.57163117 6.66437575 4.34300461 + 11 O 8.0000 1.60586803 4.02344420 6.49927244 + 12 O 8.0000 1.60378070 4.40228493 0.47334626 + 13 O 8.0000 3.57371850 6.28553503 10.36893079 + 14 O 8.0000 1.71973267 1.35597689 2.72344549 + 15 O 8.0000 3.45776653 9.33184307 8.11883156 + 16 O 8.0000 4.50975250 10.30446763 3.95728366 + 17 O 8.0000 0.66774670 0.38335233 6.88499339 + 18 O 8.0000 -0.01930752 7.30360181 5.85519164 + 19 O 8.0000 5.19680671 3.38421815 4.98708540 + 20 H 1.0000 4.44233581 7.11910429 2.64105606 + 21 H 1.0000 0.73516339 3.56871567 8.20122099 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.756 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.272 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.756 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067577E+03 -0.26017E-06 0.18809E-04 + 20 -0.2089067581E+03 -0.35003E-08 0.18554E-07 + 30 -0.2089067582E+03 -0.80645E-09 0.11550E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067582E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259497324E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596458789E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260706409E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009618729E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484019085E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454839880E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4220329528E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9192917577E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803179352E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477447261E+00 + + orbital energies: + 0.6142912E+00 ( 16.716eV) + 0.5948611E+00 ( 16.187eV) + 0.5784888E+00 ( 15.742eV) + 0.5674423E+00 ( 15.441eV) + 0.5562559E+00 ( 15.137eV) + 0.5354751E+00 ( 14.571eV) + 0.5245148E+00 ( 14.273eV) + 0.5206924E+00 ( 14.169eV) + 0.4952051E+00 ( 13.475eV) + 0.4877624E+00 ( 13.273eV) + 0.4719014E+00 ( 12.841eV) + 0.4570009E+00 ( 12.436eV) + 0.4537293E+00 ( 12.347eV) + 0.4339109E+00 ( 11.807eV) + 0.4292347E+00 ( 11.680eV) + 0.4156563E+00 ( 11.311eV) + 0.4108611E+00 ( 11.180eV) + 0.3995069E+00 ( 10.871eV) + 0.3840943E+00 ( 10.452eV) + 0.3589452E+00 ( 9.767eV) + 0.3569247E+00 ( 9.712eV) + 0.3375478E+00 ( 9.185eV) + 0.3278697E+00 ( 8.922eV) + 0.3162487E+00 ( 8.606eV) + 0.2974646E+00 ( 8.094eV) + 0.2974339E+00 ( 8.094eV) + 0.2832034E+00 ( 7.706eV) + 0.2783774E+00 ( 7.575eV) + 0.2528734E+00 ( 6.881eV) + 0.2270948E+00 ( 6.180eV) + 0.2056966E+00 ( 5.597eV) + 0.2019951E+00 ( 5.497eV) + 0.1883683E+00 ( 5.126eV) + 0.1727506E+00 ( 4.701eV) + 0.1587029E+00 ( 4.319eV) + 0.1358524E+00 ( 3.697eV) + -0.7306806E-01 ( -1.988eV) + -0.7750908E-01 ( -2.109eV) + -0.1293084E+00 ( -3.519eV) + -0.1512387E+00 ( -4.115eV) + -0.1520387E+00 ( -4.137eV) + -0.1760512E+00 ( -4.791eV) + -0.1818996E+00 ( -4.950eV) + -0.2467724E+00 ( -6.715eV) + -0.2515759E+00 ( -6.846eV) + -0.2812729E+00 ( -7.654eV) + -0.3034692E+00 ( -8.258eV) + -0.4065436E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00063 -0.00518 0.00988 ) + 2 Si ( -0.00063 0.00518 -0.00988 ) + 3 Si ( 0.00231 0.00558 -0.00572 ) + 4 Si ( -0.00231 -0.00558 0.00572 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01091 0.00278 -0.00069 ) + 7 Mg ( 0.01091 -0.00278 0.00069 ) + 8 O ( 0.01625 0.00213 0.00600 ) + 9 O ( -0.01625 -0.00213 -0.00600 ) + 10 O ( 0.00801 -0.00098 0.00174 ) + 11 O ( -0.00801 0.00098 -0.00174 ) + 12 O ( 0.00230 -0.02044 -0.00772 ) + 13 O ( -0.00230 0.02044 0.00772 ) + 14 O ( 0.00323 -0.00270 0.02104 ) + 15 O ( -0.00323 0.00270 -0.02104 ) + 16 O ( -0.04073 -0.01997 0.02461 ) + 17 O ( 0.04073 0.01997 -0.02461 ) + 18 O ( 0.00829 0.00365 -0.01652 ) + 19 O ( -0.00829 -0.00365 0.01652 ) + 20 H ( 0.00351 0.01079 -0.00516 ) + 21 H ( -0.00351 -0.01079 0.00516 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980926E-01 + |F|/nion = 0.467108E-02 + max|Fatom|= 0.516059E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04668 0.03263 -0.03120 ) + ( 0.04790 0.02075 -0.02482 ) + ( -0.02606 -0.01950 0.07770 ) + =================================================== + |S| = 0.12105E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04096 + dE/db = 0.02044 + dE/dc = 0.08106 + dE/dalpha = 0.25850 + dE/dbeta = 0.21188 + dE/dgamma = -0.32845 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307564E+01 + main loop : 0.133402E+02 + epilogue : 0.370650E-01 + total : 0.164529E+02 + cputime/step: 0.234038E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.968647E-01 0.169938E-02 + dot products : 0.191549E+01 0.336051E-01 + geodesic : 0.157871E+01 0.276967E-01 + ffm_dgemm : 0.290973E+00 0.510478E-02 + fmf_dgemm : 0.117558E+01 0.206242E-01 + m_diagonalize : 0.290627E-01 0.509873E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201241E+00 0.353055E-02 + local pseudopotentials : 0.451922E-02 0.792846E-04 + non-local pseudopotentials : 0.251865E+01 0.441868E-01 + hartree potentials : 0.873160E-02 0.153186E-03 + ion-ion interaction : 0.183092E+01 0.321215E-01 + structure factors : 0.862832E-01 0.151374E-02 + phase factors : 0.619888E-04 0.108752E-05 + masking and packing : 0.276820E+00 0.485650E-02 + queue fft : 0.256071E+01 0.449247E-01 + queue fft (serial) : 0.141374E+01 0.248024E-01 + queue fft (message passing): 0.933427E+00 0.163759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 145 -208.90675816 -7.5D-03 0.29779 0.10496 0.00025 0.00160 11843.5 + ok ok + + Forcing step in negative mode 1 eval=-1.7D+03 grad=-9.4D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.35 + Restricting overall step due to uphill motion. alpha= 0.32 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975239373853 48.00000000000000 2.4760626147468656E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.322 0.885 > + a2=< -0.083 10.951 0.042 > + a3=< -1.292 0.009 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.616 b= 10.951 c= 10.043 + alpha= 89.673 beta= 89.697 gamma= 93.190 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62531343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006815E+03 -0.32672E-04 0.31748E-02 + 20 -0.2089007425E+03 -0.47329E-06 0.25949E-05 + 30 -0.2089007434E+03 -0.11141E-07 0.35622E-07 + 40 -0.2089007435E+03 -0.91698E-09 0.33996E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007435E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2260565614E+02 ( 0.47095E+00/electron) + hartree energy : 0.4604265347E+02 ( 0.95922E+00/electron) + exc-corr energy : -0.5261901953E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2008926059E+03 ( -0.95663E+01/ion) + + kinetic (planewave) : 0.1484383883E+03 ( 0.30925E+01/electron) + V_local (planewave) : -0.1456560994E+03 ( -0.30345E+01/electron) + V_nl (planewave) : -0.4214060418E+01 ( -0.87793E-01/electron) + V_Coul (planewave) : 0.9208530694E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6804787932E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8477101753E+00 + + orbital energies: + 0.6138672E+00 ( 16.704eV) + 0.5964525E+00 ( 16.230eV) + 0.5773627E+00 ( 15.711eV) + 0.5678092E+00 ( 15.451eV) + 0.5566436E+00 ( 15.147eV) + 0.5349536E+00 ( 14.557eV) + 0.5244388E+00 ( 14.271eV) + 0.5209399E+00 ( 14.176eV) + 0.4958091E+00 ( 13.492eV) + 0.4884826E+00 ( 13.292eV) + 0.4731296E+00 ( 12.875eV) + 0.4591510E+00 ( 12.494eV) + 0.4539352E+00 ( 12.352eV) + 0.4346918E+00 ( 11.829eV) + 0.4275741E+00 ( 11.635eV) + 0.4166064E+00 ( 11.337eV) + 0.4104167E+00 ( 11.168eV) + 0.4000912E+00 ( 10.887eV) + 0.3847596E+00 ( 10.470eV) + 0.3591048E+00 ( 9.772eV) + 0.3585185E+00 ( 9.756eV) + 0.3371692E+00 ( 9.175eV) + 0.3279865E+00 ( 8.925eV) + 0.3169907E+00 ( 8.626eV) + 0.2975759E+00 ( 8.098eV) + 0.2971775E+00 ( 8.087eV) + 0.2832551E+00 ( 7.708eV) + 0.2768737E+00 ( 7.534eV) + 0.2519888E+00 ( 6.857eV) + 0.2268877E+00 ( 6.174eV) + 0.2056088E+00 ( 5.595eV) + 0.2019099E+00 ( 5.494eV) + 0.1884886E+00 ( 5.129eV) + 0.1725288E+00 ( 4.695eV) + 0.1597116E+00 ( 4.346eV) + 0.1357689E+00 ( 3.694eV) + -0.7334018E-01 ( -1.996eV) + -0.7768280E-01 ( -2.114eV) + -0.1277141E+00 ( -3.475eV) + -0.1517339E+00 ( -4.129eV) + -0.1521012E+00 ( -4.139eV) + -0.1762257E+00 ( -4.795eV) + -0.1816211E+00 ( -4.942eV) + -0.2470231E+00 ( -6.722eV) + -0.2524272E+00 ( -6.869eV) + -0.2810976E+00 ( -7.649eV) + -0.3041591E+00 ( -8.277eV) + -0.4067057E+00 ( -11.067eV) + + Total PSPW energy : -0.2089007435E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306311E+01 + main loop : 0.131790E+02 + epilogue : 0.373831E-01 + total : 0.162794E+02 + cputime/step: 0.153244E+00 ( 86 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.104870E+00 0.121942E-02 + dot products : 0.266153E+01 0.309481E-01 + geodesic : 0.225708E+01 0.262451E-01 + ffm_dgemm : 0.438358E+00 0.509718E-02 + fmf_dgemm : 0.179207E+01 0.208381E-01 + m_diagonalize : 0.426021E-01 0.495373E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303358E+00 0.352742E-02 + local pseudopotentials : 0.576019E-03 0.669790E-05 + non-local pseudopotentials : 0.350285E+01 0.407308E-01 + hartree potentials : 0.135238E-01 0.157254E-03 + ion-ion interaction : 0.118025E+01 0.137238E-01 + structure factors : 0.104040E+00 0.120976E-02 + phase factors : 0.629425E-04 0.731890E-06 + masking and packing : 0.382911E+00 0.445246E-02 + queue fft : 0.390246E+01 0.453775E-01 + queue fft (serial) : 0.211264E+01 0.245656E-01 + queue fft (message passing): 0.145393E+01 0.169062E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:55 2011 <<< + Line search: + step= 0.32 grad=-1.6D-02 hess= 1.1D-01 energy= -208.900743 mode=bracket + new step= 0.07 predicted energy= -208.907336 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995531151075 48.00000000000000 4.4688489253985608E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.852 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.006 gamma= 92.855 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501337 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969489E+03 -0.18676E-04 0.19131E-02 + 20 -0.2088969843E+03 -0.27851E-06 0.15219E-05 + 30 -0.2088969849E+03 -0.66752E-08 0.21239E-07 + 40 -0.2088969849E+03 -0.82976E-09 0.18768E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969849E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259958531E+02 ( 0.47082E+00/electron) + hartree energy : 0.4597525096E+02 ( 0.95782E+00/electron) + exc-corr energy : -0.5260820290E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009464647E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483918145E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454992368E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4210146021E+01 ( -0.87711E-01/electron) + V_Coul (planewave) : 0.9195050192E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803334836E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8477032889E+00 + + orbital energies: + 0.6142218E+00 ( 16.714eV) + 0.5952788E+00 ( 16.198eV) + 0.5781581E+00 ( 15.733eV) + 0.5674056E+00 ( 15.440eV) + 0.5564325E+00 ( 15.141eV) + 0.5359225E+00 ( 14.583eV) + 0.5247950E+00 ( 14.281eV) + 0.5208533E+00 ( 14.173eV) + 0.4954243E+00 ( 13.481eV) + 0.4877617E+00 ( 13.273eV) + 0.4721285E+00 ( 12.847eV) + 0.4574736E+00 ( 12.449eV) + 0.4538057E+00 ( 12.349eV) + 0.4341519E+00 ( 11.814eV) + 0.4288613E+00 ( 11.670eV) + 0.4159229E+00 ( 11.318eV) + 0.4108088E+00 ( 11.179eV) + 0.3996716E+00 ( 10.876eV) + 0.3842234E+00 ( 10.455eV) + 0.3591095E+00 ( 9.772eV) + 0.3573086E+00 ( 9.723eV) + 0.3376484E+00 ( 9.188eV) + 0.3277986E+00 ( 8.920eV) + 0.3165177E+00 ( 8.613eV) + 0.2975857E+00 ( 8.098eV) + 0.2974514E+00 ( 8.094eV) + 0.2832870E+00 ( 7.709eV) + 0.2780078E+00 ( 7.565eV) + 0.2525762E+00 ( 6.873eV) + 0.2271090E+00 ( 6.180eV) + 0.2055831E+00 ( 5.594eV) + 0.2020772E+00 ( 5.499eV) + 0.1884041E+00 ( 5.127eV) + 0.1727773E+00 ( 4.702eV) + 0.1589251E+00 ( 4.325eV) + 0.1358858E+00 ( 3.698eV) + -0.7318854E-01 ( -1.992eV) + -0.7761782E-01 ( -2.112eV) + -0.1289922E+00 ( -3.510eV) + -0.1514197E+00 ( -4.120eV) + -0.1521272E+00 ( -4.140eV) + -0.1761182E+00 ( -4.792eV) + -0.1818766E+00 ( -4.949eV) + -0.2468715E+00 ( -6.718eV) + -0.2518173E+00 ( -6.852eV) + -0.2812817E+00 ( -7.654eV) + -0.3036479E+00 ( -8.263eV) + -0.4066022E+00 ( -11.064eV) + + Total PSPW energy : -0.2088969849E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306685E+01 + main loop : 0.125077E+02 + epilogue : 0.377369E-01 + total : 0.156123E+02 + cputime/step: 0.156347E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.986166E-01 0.123271E-02 + dot products : 0.248670E+01 0.310838E-01 + geodesic : 0.222841E+01 0.278551E-01 + ffm_dgemm : 0.423925E+00 0.529906E-02 + fmf_dgemm : 0.177249E+01 0.221561E-01 + m_diagonalize : 0.418310E-01 0.522888E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282410E+00 0.353012E-02 + local pseudopotentials : 0.597000E-03 0.746250E-05 + non-local pseudopotentials : 0.328677E+01 0.410846E-01 + hartree potentials : 0.125682E-01 0.157103E-03 + ion-ion interaction : 0.118016E+01 0.147520E-01 + structure factors : 0.996261E-01 0.124533E-02 + phase factors : 0.679493E-04 0.849366E-06 + masking and packing : 0.353371E+00 0.441714E-02 + queue fft : 0.362358E+01 0.452948E-01 + queue fft (serial) : 0.197025E+01 0.246282E-01 + queue fft (message passing): 0.134916E+01 0.168645E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995844040131 47.99999999999999 4.1559598685125820E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.075 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495426 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993879E+03 -0.12124E-05 0.95986E-04 + 20 -0.2088993901E+03 -0.16585E-07 0.91000E-07 + 30 -0.2088993902E+03 -0.34966E-09 0.11837E-08 + 40 -0.2088993902E+03 -0.34905E-09 0.13843E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993902E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259719388E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596305000E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260637217E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009580441E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483874673E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454740772E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211414074E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9192610000E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803088220E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477149433E+00 + + orbital energies: + 0.6143151E+00 ( 16.716eV) + 0.5950190E+00 ( 16.191eV) + 0.5783496E+00 ( 15.738eV) + 0.5674949E+00 ( 15.442eV) + 0.5564081E+00 ( 15.141eV) + 0.5358917E+00 ( 14.582eV) + 0.5246493E+00 ( 14.277eV) + 0.5207695E+00 ( 14.171eV) + 0.4952726E+00 ( 13.477eV) + 0.4876811E+00 ( 13.271eV) + 0.4718607E+00 ( 12.840eV) + 0.4570984E+00 ( 12.438eV) + 0.4537684E+00 ( 12.348eV) + 0.4339944E+00 ( 11.810eV) + 0.4290525E+00 ( 11.675eV) + 0.4157779E+00 ( 11.314eV) + 0.4109085E+00 ( 11.181eV) + 0.3995137E+00 ( 10.871eV) + 0.3841261E+00 ( 10.453eV) + 0.3589945E+00 ( 9.769eV) + 0.3570248E+00 ( 9.715eV) + 0.3376067E+00 ( 9.187eV) + 0.3278428E+00 ( 8.921eV) + 0.3163759E+00 ( 8.609eV) + 0.2976446E+00 ( 8.099eV) + 0.2974657E+00 ( 8.095eV) + 0.2832907E+00 ( 7.709eV) + 0.2782348E+00 ( 7.571eV) + 0.2527545E+00 ( 6.878eV) + 0.2270924E+00 ( 6.180eV) + 0.2056843E+00 ( 5.597eV) + 0.2020644E+00 ( 5.498eV) + 0.1884391E+00 ( 5.128eV) + 0.1727480E+00 ( 4.701eV) + 0.1588321E+00 ( 4.322eV) + 0.1359063E+00 ( 3.698eV) + -0.7314593E-01 ( -1.990eV) + -0.7758762E-01 ( -2.111eV) + -0.1292734E+00 ( -3.518eV) + -0.1513295E+00 ( -4.118eV) + -0.1521059E+00 ( -4.139eV) + -0.1760818E+00 ( -4.791eV) + -0.1819126E+00 ( -4.950eV) + -0.2468411E+00 ( -6.717eV) + -0.2516832E+00 ( -6.849eV) + -0.2813043E+00 ( -7.655eV) + -0.3035247E+00 ( -8.259eV) + -0.4065661E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993902E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306129E+01 + main loop : 0.118695E+02 + epilogue : 0.379820E-01 + total : 0.149688E+02 + cputime/step: 0.156178E+00 ( 76 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.935848E-01 0.123138E-02 + dot products : 0.234542E+01 0.308608E-01 + geodesic : 0.202292E+01 0.266174E-01 + ffm_dgemm : 0.377243E+00 0.496372E-02 + fmf_dgemm : 0.160724E+01 0.211479E-01 + m_diagonalize : 0.367212E-01 0.483174E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268056E+00 0.352705E-02 + local pseudopotentials : 0.588179E-03 0.773919E-05 + non-local pseudopotentials : 0.315101E+01 0.414607E-01 + hartree potentials : 0.116785E-01 0.153664E-03 + ion-ion interaction : 0.117983E+01 0.155241E-01 + structure factors : 0.974455E-01 0.128218E-02 + phase factors : 0.722408E-04 0.950537E-06 + masking and packing : 0.336414E+00 0.442650E-02 + queue fft : 0.345616E+01 0.454758E-01 + queue fft (serial) : 0.187097E+01 0.246180E-01 + queue fft (message passing): 0.129310E+01 0.170145E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995891033307 47.99999999999999 4.1089666929394753E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.840 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.121 gamma= 92.731 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491636 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006320E+03 -0.87508E-06 0.59786E-04 + 20 -0.2089006336E+03 -0.10979E-07 0.55457E-07 + 30 -0.2089006336E+03 -0.70655E-09 0.64083E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006336E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259463443E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595362738E+02 ( 0.95737E+00/electron) + exc-corr energy : -0.5260510122E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009656863E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483834807E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454556365E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4211317682E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9190725477E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802914688E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477281007E+00 + + orbital energies: + 0.6143998E+00 ( 16.719eV) + 0.5947185E+00 ( 16.183eV) + 0.5786871E+00 ( 15.747eV) + 0.5675638E+00 ( 15.444eV) + 0.5562612E+00 ( 15.137eV) + 0.5354750E+00 ( 14.571eV) + 0.5245883E+00 ( 14.275eV) + 0.5206663E+00 ( 14.168eV) + 0.4953234E+00 ( 13.479eV) + 0.4877768E+00 ( 13.273eV) + 0.4718950E+00 ( 12.841eV) + 0.4569061E+00 ( 12.433eV) + 0.4538152E+00 ( 12.349eV) + 0.4339414E+00 ( 11.808eV) + 0.4293162E+00 ( 11.682eV) + 0.4155860E+00 ( 11.309eV) + 0.4108535E+00 ( 11.180eV) + 0.3995084E+00 ( 10.871eV) + 0.3840347E+00 ( 10.450eV) + 0.3589465E+00 ( 9.768eV) + 0.3568202E+00 ( 9.710eV) + 0.3375924E+00 ( 9.186eV) + 0.3278855E+00 ( 8.922eV) + 0.3161733E+00 ( 8.604eV) + 0.2974852E+00 ( 8.095eV) + 0.2974617E+00 ( 8.094eV) + 0.2831727E+00 ( 7.706eV) + 0.2784578E+00 ( 7.577eV) + 0.2529138E+00 ( 6.882eV) + 0.2272677E+00 ( 6.184eV) + 0.2057351E+00 ( 5.598eV) + 0.2019994E+00 ( 5.497eV) + 0.1883416E+00 ( 5.125eV) + 0.1727240E+00 ( 4.700eV) + 0.1585873E+00 ( 4.315eV) + 0.1358241E+00 ( 3.696eV) + -0.7311903E-01 ( -1.990eV) + -0.7755635E-01 ( -2.110eV) + -0.1294420E+00 ( -3.522eV) + -0.1512771E+00 ( -4.116eV) + -0.1521039E+00 ( -4.139eV) + -0.1760932E+00 ( -4.792eV) + -0.1819622E+00 ( -4.951eV) + -0.2468307E+00 ( -6.717eV) + -0.2516012E+00 ( -6.846eV) + -0.2813339E+00 ( -7.656eV) + -0.3034777E+00 ( -8.258eV) + -0.4065904E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006336E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305930E+01 + main loop : 0.961428E+01 + epilogue : 0.367632E-01 + total : 0.127103E+02 + cputime/step: 0.155069E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.764213E-01 0.123260E-02 + dot products : 0.191488E+01 0.308852E-01 + geodesic : 0.168463E+01 0.271715E-01 + ffm_dgemm : 0.329173E+00 0.530924E-02 + fmf_dgemm : 0.136336E+01 0.219897E-01 + m_diagonalize : 0.319362E-01 0.515099E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218539E+00 0.352482E-02 + local pseudopotentials : 0.627041E-03 0.101136E-04 + non-local pseudopotentials : 0.254190E+01 0.409984E-01 + hartree potentials : 0.948572E-02 0.152996E-03 + ion-ion interaction : 0.885001E+00 0.142742E-01 + structure factors : 0.755761E-01 0.121897E-02 + phase factors : 0.789165E-04 0.127285E-05 + masking and packing : 0.273701E+00 0.441454E-02 + queue fft : 0.279541E+01 0.450872E-01 + queue fft (serial) : 0.152231E+01 0.245534E-01 + queue fft (message passing): 0.103770E+01 0.167371E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995437180259 48.00000000000000 4.5628197412383997E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.075 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495426 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993956E+03 -0.84864E-06 0.54377E-04 + 20 -0.2088993971E+03 -0.10292E-07 0.52663E-07 + 30 -0.2088993971E+03 -0.95207E-09 0.50543E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993971E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259723695E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596217763E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260631562E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009589474E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483872484E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454722533E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211306833E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9192435527E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803080658E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477144284E+00 + + orbital energies: + 0.6143195E+00 ( 16.717eV) + 0.5950019E+00 ( 16.191eV) + 0.5783555E+00 ( 15.738eV) + 0.5674849E+00 ( 15.442eV) + 0.5563973E+00 ( 15.140eV) + 0.5358924E+00 ( 14.582eV) + 0.5246521E+00 ( 14.277eV) + 0.5207814E+00 ( 14.171eV) + 0.4952686E+00 ( 13.477eV) + 0.4876770E+00 ( 13.270eV) + 0.4718710E+00 ( 12.840eV) + 0.4570815E+00 ( 12.438eV) + 0.4537655E+00 ( 12.348eV) + 0.4340032E+00 ( 11.810eV) + 0.4290555E+00 ( 11.675eV) + 0.4157690E+00 ( 11.314eV) + 0.4109089E+00 ( 11.181eV) + 0.3995183E+00 ( 10.872eV) + 0.3841248E+00 ( 10.453eV) + 0.3589994E+00 ( 9.769eV) + 0.3570141E+00 ( 9.715eV) + 0.3376147E+00 ( 9.187eV) + 0.3278362E+00 ( 8.921eV) + 0.3163761E+00 ( 8.609eV) + 0.2976465E+00 ( 8.099eV) + 0.2974664E+00 ( 8.095eV) + 0.2832976E+00 ( 7.709eV) + 0.2782494E+00 ( 7.572eV) + 0.2527584E+00 ( 6.878eV) + 0.2270943E+00 ( 6.180eV) + 0.2056879E+00 ( 5.597eV) + 0.2020642E+00 ( 5.498eV) + 0.1884477E+00 ( 5.128eV) + 0.1727564E+00 ( 4.701eV) + 0.1588094E+00 ( 4.321eV) + 0.1359122E+00 ( 3.698eV) + -0.7314567E-01 ( -1.990eV) + -0.7758181E-01 ( -2.111eV) + -0.1292893E+00 ( -3.518eV) + -0.1513386E+00 ( -4.118eV) + -0.1521035E+00 ( -4.139eV) + -0.1760764E+00 ( -4.791eV) + -0.1819047E+00 ( -4.950eV) + -0.2468375E+00 ( -6.717eV) + -0.2516801E+00 ( -6.849eV) + -0.2813079E+00 ( -7.655eV) + -0.3035085E+00 ( -8.259eV) + -0.4065667E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993971E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305962E+01 + main loop : 0.958192E+01 + epilogue : 0.368469E-01 + total : 0.126784E+02 + cputime/step: 0.159699E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.747659E-01 0.124610E-02 + dot products : 0.193466E+01 0.322444E-01 + geodesic : 0.161882E+01 0.269804E-01 + ffm_dgemm : 0.318499E+00 0.530831E-02 + fmf_dgemm : 0.133541E+01 0.222568E-01 + m_diagonalize : 0.312912E-01 0.521521E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211548E+00 0.352580E-02 + local pseudopotentials : 0.595093E-03 0.991821E-05 + non-local pseudopotentials : 0.260121E+01 0.433535E-01 + hartree potentials : 0.959396E-02 0.159899E-03 + ion-ion interaction : 0.884970E+00 0.147495E-01 + structure factors : 0.766656E-01 0.127776E-02 + phase factors : 0.648499E-04 0.108083E-05 + masking and packing : 0.274057E+00 0.456762E-02 + queue fft : 0.277239E+01 0.462065E-01 + queue fft (serial) : 0.148077E+01 0.246796E-01 + queue fft (message passing): 0.105195E+01 0.175325E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.075 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495426 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:26:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994104E+03 -0.11703E-07 0.30761E-05 + 20 -0.2088994104E+03 -0.89192E-09 0.48107E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:26:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994104E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259730061E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596041178E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260619683E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009607509E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483867801E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454685710E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211083619E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9192082355E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803064847E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477135188E+00 + + orbital energies: + 0.6143279E+00 ( 16.717eV) + 0.5949665E+00 ( 16.190eV) + 0.5783673E+00 ( 15.738eV) + 0.5674636E+00 ( 15.442eV) + 0.5563753E+00 ( 15.140eV) + 0.5358936E+00 ( 14.583eV) + 0.5246575E+00 ( 14.277eV) + 0.5208054E+00 ( 14.172eV) + 0.4952607E+00 ( 13.477eV) + 0.4876686E+00 ( 13.270eV) + 0.4718911E+00 ( 12.841eV) + 0.4570466E+00 ( 12.437eV) + 0.4537601E+00 ( 12.348eV) + 0.4340207E+00 ( 11.810eV) + 0.4290615E+00 ( 11.675eV) + 0.4157516E+00 ( 11.313eV) + 0.4109098E+00 ( 11.182eV) + 0.3995276E+00 ( 10.872eV) + 0.3841219E+00 ( 10.453eV) + 0.3590089E+00 ( 9.769eV) + 0.3569926E+00 ( 9.714eV) + 0.3376307E+00 ( 9.187eV) + 0.3278228E+00 ( 8.921eV) + 0.3163766E+00 ( 8.609eV) + 0.2976508E+00 ( 8.100eV) + 0.2974671E+00 ( 8.095eV) + 0.2833107E+00 ( 7.709eV) + 0.2782787E+00 ( 7.572eV) + 0.2527658E+00 ( 6.878eV) + 0.2270981E+00 ( 6.180eV) + 0.2056952E+00 ( 5.597eV) + 0.2020642E+00 ( 5.498eV) + 0.1884641E+00 ( 5.128eV) + 0.1727725E+00 ( 4.701eV) + 0.1587632E+00 ( 4.320eV) + 0.1359237E+00 ( 3.699eV) + -0.7314569E-01 ( -1.990eV) + -0.7756977E-01 ( -2.111eV) + -0.1293217E+00 ( -3.519eV) + -0.1513565E+00 ( -4.119eV) + -0.1520981E+00 ( -4.139eV) + -0.1760667E+00 ( -4.791eV) + -0.1818892E+00 ( -4.949eV) + -0.2468311E+00 ( -6.717eV) + -0.2516744E+00 ( -6.848eV) + -0.2813149E+00 ( -7.655eV) + -0.3034763E+00 ( -8.258eV) + -0.4065684E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994104E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223088E+00 + main loop : 0.614405E+01 + epilogue : 0.365019E-01 + total : 0.640364E+01 + cputime/step: 0.157540E+00 ( 39 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.491982E-01 0.126149E-02 + dot products : 0.123267E+01 0.316070E-01 + geodesic : 0.106337E+01 0.272659E-01 + ffm_dgemm : 0.195233E+00 0.500598E-02 + fmf_dgemm : 0.813407E+00 0.208566E-01 + m_diagonalize : 0.187733E-01 0.481367E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.137514E+00 0.352601E-02 + local pseudopotentials : 0.584841E-03 0.149959E-04 + non-local pseudopotentials : 0.162315E+01 0.416191E-01 + hartree potentials : 0.590158E-02 0.151322E-03 + ion-ion interaction : 0.589854E+00 0.151245E-01 + structure factors : 0.494721E-01 0.126852E-02 + phase factors : 0.689030E-04 0.176674E-05 + masking and packing : 0.180746E+00 0.463451E-02 + queue fft : 0.177438E+01 0.454971E-01 + queue fft (serial) : 0.960088E+00 0.246176E-01 + queue fft (message passing): 0.665673E+00 0.170685E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:26:57 2011 <<< +warning: line search wanted E= -208.907336 found E= -208.896985 Giving up search, set alpha= 0.01 + + -------- + Step 146 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209322 5.24388180 3.33576326 + 2 Si 14.0000 4.11529078 5.44251554 7.50777381 + 3 Si 14.0000 1.09444134 9.73267563 4.38030392 + 4 Si 14.0000 4.08294267 0.95372170 6.46323315 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886293 7.61512418 8.96641375 + 7 Mg 12.0000 4.37852107 3.07127315 1.87712332 + 8 O 8.0000 1.00163582 8.18812149 1.87139173 + 9 O 8.0000 4.17574818 2.49827584 8.97214534 + 10 O 8.0000 3.57164641 6.66359583 4.34363057 + 11 O 8.0000 1.60573759 4.02280150 6.49990650 + 12 O 8.0000 1.60391170 4.40206250 0.47352140 + 13 O 8.0000 3.57347230 6.28433483 10.37001567 + 14 O 8.0000 1.71966502 1.35557304 2.72390167 + 15 O 8.0000 3.45771899 9.33082429 8.11963540 + 16 O 8.0000 4.50947937 10.30324118 3.95830994 + 17 O 8.0000 0.66790463 0.38315615 6.88522713 + 18 O 8.0000 -0.01918060 7.30352223 5.85523384 + 19 O 8.0000 5.19656460 3.38287511 4.98830323 + 20 H 1.0000 4.44206329 7.11799928 2.64178058 + 21 H 1.0000 0.73532071 3.56839805 8.20175650 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.768 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:26:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.086 gamma= 92.768 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494467 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992304E+03 -0.33600E-07 0.50696E-05 + 20 -0.2088992305E+03 -0.43514E-09 0.21643E-08 + 30 -0.2088992305E+03 -0.28304E-09 0.15130E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992305E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259691033E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596055324E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260597169E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009599604E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483855717E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454684150E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211008271E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9192110649E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803034454E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477149087E+00 + + orbital energies: + 0.6143211E+00 ( 16.717eV) + 0.5949752E+00 ( 16.190eV) + 0.5783724E+00 ( 15.738eV) + 0.5674774E+00 ( 15.442eV) + 0.5564020E+00 ( 15.141eV) + 0.5359266E+00 ( 14.583eV) + 0.5246556E+00 ( 14.277eV) + 0.5207693E+00 ( 14.171eV) + 0.4952479E+00 ( 13.476eV) + 0.4876566E+00 ( 13.270eV) + 0.4718368E+00 ( 12.839eV) + 0.4570464E+00 ( 12.437eV) + 0.4537642E+00 ( 12.348eV) + 0.4339727E+00 ( 11.809eV) + 0.4290905E+00 ( 11.676eV) + 0.4157581E+00 ( 11.313eV) + 0.4109267E+00 ( 11.182eV) + 0.3994906E+00 ( 10.871eV) + 0.3841053E+00 ( 10.452eV) + 0.3589891E+00 ( 9.769eV) + 0.3569823E+00 ( 9.714eV) + 0.3376204E+00 ( 9.187eV) + 0.3278392E+00 ( 8.921eV) + 0.3163591E+00 ( 8.609eV) + 0.2976628E+00 ( 8.100eV) + 0.2974591E+00 ( 8.094eV) + 0.2832883E+00 ( 7.709eV) + 0.2782759E+00 ( 7.572eV) + 0.2527797E+00 ( 6.879eV) + 0.2270973E+00 ( 6.180eV) + 0.2056808E+00 ( 5.597eV) + 0.2020709E+00 ( 5.499eV) + 0.1884422E+00 ( 5.128eV) + 0.1727557E+00 ( 4.701eV) + 0.1588074E+00 ( 4.321eV) + 0.1359122E+00 ( 3.698eV) + -0.7313845E-01 ( -1.990eV) + -0.7758590E-01 ( -2.111eV) + -0.1293212E+00 ( -3.519eV) + -0.1513181E+00 ( -4.118eV) + -0.1521089E+00 ( -4.139eV) + -0.1760812E+00 ( -4.791eV) + -0.1819243E+00 ( -4.950eV) + -0.2468359E+00 ( -6.717eV) + -0.2516615E+00 ( -6.848eV) + -0.2813126E+00 ( -7.655eV) + -0.3035095E+00 ( -8.259eV) + -0.4065649E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992305E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00076 -0.00507 0.00977 ) + 2 Si ( -0.00076 0.00507 -0.00977 ) + 3 Si ( 0.00387 0.00645 -0.00640 ) + 4 Si ( -0.00387 -0.00645 0.00640 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00263 -0.00073 ) + 7 Mg ( 0.01103 -0.00263 0.00073 ) + 8 O ( 0.01075 -0.00091 0.00863 ) + 9 O ( -0.01075 0.00091 -0.00863 ) + 10 O ( 0.01467 0.00245 -0.00142 ) + 11 O ( -0.01467 -0.00245 0.00142 ) + 12 O ( 0.01051 -0.01586 -0.01165 ) + 13 O ( -0.01051 0.01586 0.01165 ) + 14 O ( 0.00269 -0.00325 0.02129 ) + 15 O ( -0.00269 0.00325 -0.02129 ) + 16 O ( -0.04227 -0.02060 0.02529 ) + 17 O ( 0.04227 0.02060 -0.02529 ) + 18 O ( 0.01145 0.00549 -0.01795 ) + 19 O ( -0.01145 -0.00549 0.01795 ) + 20 H ( 0.00324 0.01059 -0.00496 ) + 21 H ( -0.00324 -0.01059 0.00496 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102100E+00 + |F|/nion = 0.486190E-02 + max|Fatom|= 0.533887E-01 ( 2.745eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04769 0.03298 -0.03162 ) + ( 0.04836 0.02059 -0.02525 ) + ( -0.02663 -0.01986 0.07737 ) + =================================================== + |S| = 0.12186E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04186 + dE/db = 0.02027 + dE/dc = 0.08079 + dE/dalpha = 0.26305 + dE/dbeta = 0.21655 + dE/dgamma = -0.33177 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304222E+01 + main loop : 0.125464E+02 + epilogue : 0.366130E-01 + total : 0.156253E+02 + cputime/step: 0.246009E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.896950E-01 0.175873E-02 + dot products : 0.171346E+01 0.335972E-01 + geodesic : 0.128394E+01 0.251752E-01 + ffm_dgemm : 0.253820E+00 0.497686E-02 + fmf_dgemm : 0.106324E+01 0.208478E-01 + m_diagonalize : 0.250943E-01 0.492045E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179883E+00 0.352712E-02 + local pseudopotentials : 0.447679E-02 0.877801E-04 + non-local pseudopotentials : 0.240271E+01 0.471120E-01 + hartree potentials : 0.796771E-02 0.156230E-03 + ion-ion interaction : 0.183041E+01 0.358903E-01 + structure factors : 0.843747E-01 0.165441E-02 + phase factors : 0.669956E-04 0.131364E-05 + masking and packing : 0.242470E+00 0.475432E-02 + queue fft : 0.230085E+01 0.451147E-01 + queue fft (serial) : 0.125734E+01 0.246537E-01 + queue fft (message passing): 0.852060E+00 0.167071E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 146 -208.89923050 7.5D-03 0.30659 0.10827 0.00022 0.00141 11937.8 + ok ok + + Forcing step in negative mode 1 eval=-1.9D+03 grad=-2.8D-01 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.33 + Restricting overall step due to uphill motion. alpha= 0.17 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987445930852 48.00000000000001 1.2554069147796554E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.300 0.869 > + a2=< -0.083 10.952 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.616 b= 10.953 c= 10.043 + alpha= 89.686 beta= 89.852 gamma= 92.998 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514970 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088953039E+03 -0.97477E-05 0.91374E-03 + 20 -0.2088953219E+03 -0.13850E-06 0.79234E-06 + 30 -0.2088953222E+03 -0.31444E-08 0.99614E-08 + 40 -0.2088953222E+03 -0.90360E-09 0.53460E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088953222E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260065555E+02 ( 0.47085E+00/electron) + hartree energy : 0.4600051760E+02 ( 0.95834E+00/electron) + exc-corr energy : -0.5261188902E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009218958E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1484011843E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455568939E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4206345381E+01 ( -0.87632E-01/electron) + V_Coul (planewave) : 0.9200103519E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6803832469E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8477056928E+00 + + orbital energies: + 0.6141176E+00 ( 16.711eV) + 0.5958260E+00 ( 16.213eV) + 0.5778943E+00 ( 15.725eV) + 0.5677688E+00 ( 15.450eV) + 0.5564333E+00 ( 15.141eV) + 0.5354158E+00 ( 14.570eV) + 0.5246534E+00 ( 14.277eV) + 0.5208271E+00 ( 14.173eV) + 0.4956017E+00 ( 13.486eV) + 0.4880582E+00 ( 13.281eV) + 0.4726006E+00 ( 12.860eV) + 0.4581461E+00 ( 12.467eV) + 0.4538414E+00 ( 12.350eV) + 0.4343658E+00 ( 11.820eV) + 0.4283622E+00 ( 11.656eV) + 0.4160846E+00 ( 11.322eV) + 0.4105528E+00 ( 11.172eV) + 0.3999383E+00 ( 10.883eV) + 0.3844935E+00 ( 10.463eV) + 0.3591126E+00 ( 9.772eV) + 0.3577682E+00 ( 9.735eV) + 0.3374903E+00 ( 9.184eV) + 0.3278927E+00 ( 8.922eV) + 0.3168239E+00 ( 8.621eV) + 0.2975073E+00 ( 8.096eV) + 0.2973204E+00 ( 8.091eV) + 0.2832671E+00 ( 7.708eV) + 0.2774653E+00 ( 7.550eV) + 0.2522021E+00 ( 6.863eV) + 0.2269829E+00 ( 6.177eV) + 0.2056688E+00 ( 5.597eV) + 0.2019692E+00 ( 5.496eV) + 0.1883909E+00 ( 5.126eV) + 0.1726676E+00 ( 4.699eV) + 0.1592395E+00 ( 4.333eV) + 0.1357928E+00 ( 3.695eV) + -0.7334922E-01 ( -1.996eV) + -0.7770571E-01 ( -2.114eV) + -0.1284795E+00 ( -3.496eV) + -0.1516190E+00 ( -4.126eV) + -0.1521756E+00 ( -4.141eV) + -0.1761931E+00 ( -4.794eV) + -0.1818016E+00 ( -4.947eV) + -0.2469741E+00 ( -6.721eV) + -0.2521484E+00 ( -6.861eV) + -0.2812514E+00 ( -7.653eV) + -0.3038634E+00 ( -8.269eV) + -0.4066545E+00 ( -11.066eV) + + Total PSPW energy : -0.2088953222E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306035E+01 + main loop : 0.118136E+02 + epilogue : 0.367880E-01 + total : 0.149107E+02 + cputime/step: 0.155442E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.939541E-01 0.123624E-02 + dot products : 0.232783E+01 0.306294E-01 + geodesic : 0.208303E+01 0.274083E-01 + ffm_dgemm : 0.400689E+00 0.527222E-02 + fmf_dgemm : 0.165353E+01 0.217570E-01 + m_diagonalize : 0.392799E-01 0.516841E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267601E+00 0.352107E-02 + local pseudopotentials : 0.581026E-03 0.764508E-05 + non-local pseudopotentials : 0.307824E+01 0.405031E-01 + hartree potentials : 0.117478E-01 0.154577E-03 + ion-ion interaction : 0.117995E+01 0.155257E-01 + structure factors : 0.952656E-01 0.125350E-02 + phase factors : 0.708103E-04 0.931715E-06 + masking and packing : 0.339075E+00 0.446151E-02 + queue fft : 0.344115E+01 0.452782E-01 + queue fft (serial) : 0.188267E+01 0.247720E-01 + queue fft (message passing): 0.127375E+01 0.167599E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:28 2011 <<< + Line search: + step= 0.17 grad=-1.8D-02 hess= 2.5D-01 energy= -208.895322 mode=bracket + new step= 0.04 predicted energy= -208.899562 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.035 gamma= 92.818 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498707 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965513E+03 -0.57666E-05 0.56943E-03 + 20 -0.2088965623E+03 -0.85736E-07 0.48536E-06 + 30 -0.2088965625E+03 -0.19952E-08 0.63494E-08 + 40 -0.2088965625E+03 -0.88326E-09 0.21590E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965625E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259821914E+02 ( 0.47080E+00/electron) + hartree energy : 0.4596775419E+02 ( 0.95766E+00/electron) + exc-corr energy : -0.5260696686E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009517537E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483859040E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454826010E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4208899098E+01 ( -0.87685E-01/electron) + V_Coul (planewave) : 0.9193550838E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803169317E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477064295E+00 + + orbital energies: + 0.6142274E+00 ( 16.714eV) + 0.5951421E+00 ( 16.195eV) + 0.5782223E+00 ( 15.734eV) + 0.5673573E+00 ( 15.439eV) + 0.5564047E+00 ( 15.141eV) + 0.5360158E+00 ( 14.586eV) + 0.5247979E+00 ( 14.281eV) + 0.5208455E+00 ( 14.173eV) + 0.4953431E+00 ( 13.479eV) + 0.4876844E+00 ( 13.271eV) + 0.4720508E+00 ( 12.845eV) + 0.4573234E+00 ( 12.445eV) + 0.4537987E+00 ( 12.349eV) + 0.4340856E+00 ( 11.812eV) + 0.4289667E+00 ( 11.673eV) + 0.4158520E+00 ( 11.316eV) + 0.4108535E+00 ( 11.180eV) + 0.3996009E+00 ( 10.874eV) + 0.3841641E+00 ( 10.454eV) + 0.3590851E+00 ( 9.771eV) + 0.3571786E+00 ( 9.719eV) + 0.3376828E+00 ( 9.189eV) + 0.3277762E+00 ( 8.919eV) + 0.3164710E+00 ( 8.612eV) + 0.2976305E+00 ( 8.099eV) + 0.2974298E+00 ( 8.094eV) + 0.2832751E+00 ( 7.708eV) + 0.2781203E+00 ( 7.568eV) + 0.2526408E+00 ( 6.875eV) + 0.2271144E+00 ( 6.180eV) + 0.2055712E+00 ( 5.594eV) + 0.2020881E+00 ( 5.499eV) + 0.1884104E+00 ( 5.127eV) + 0.1727925E+00 ( 4.702eV) + 0.1588514E+00 ( 4.323eV) + 0.1358975E+00 ( 3.698eV) + -0.7317369E-01 ( -1.991eV) + -0.7761277E-01 ( -2.112eV) + -0.1291334E+00 ( -3.514eV) + -0.1513947E+00 ( -4.120eV) + -0.1521419E+00 ( -4.140eV) + -0.1761241E+00 ( -4.793eV) + -0.1819181E+00 ( -4.950eV) + -0.2468569E+00 ( -6.717eV) + -0.2517653E+00 ( -6.851eV) + -0.2813114E+00 ( -7.655eV) + -0.3036063E+00 ( -8.262eV) + -0.4066038E+00 ( -11.064eV) + + Total PSPW energy : -0.2088965625E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304534E+01 + main loop : 0.120955E+02 + epilogue : 0.368180E-01 + total : 0.151776E+02 + cputime/step: 0.161273E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.932367E-01 0.124316E-02 + dot products : 0.249807E+01 0.333076E-01 + geodesic : 0.216938E+01 0.289250E-01 + ffm_dgemm : 0.393984E+00 0.525312E-02 + fmf_dgemm : 0.163518E+01 0.218024E-01 + m_diagonalize : 0.379851E-01 0.506468E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264343E+00 0.352458E-02 + local pseudopotentials : 0.599146E-03 0.798861E-05 + non-local pseudopotentials : 0.321395E+01 0.428527E-01 + hartree potentials : 0.120471E-01 0.160627E-03 + ion-ion interaction : 0.117975E+01 0.157300E-01 + structure factors : 0.979819E-01 0.130643E-02 + phase factors : 0.700951E-04 0.934601E-06 + masking and packing : 0.341126E+00 0.454835E-02 + queue fft : 0.345165E+01 0.460220E-01 + queue fft (serial) : 0.185056E+01 0.246742E-01 + queue fft (message passing): 0.130759E+01 0.174345E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995863439886 47.99999999999999 4.1365601141762909E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.073 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495514 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993946E+03 -0.45435E-06 0.28075E-04 + 20 -0.2088993954E+03 -0.59846E-08 0.29096E-07 + 30 -0.2088993954E+03 -0.79416E-09 0.24494E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993954E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259707019E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596305941E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260636474E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009579147E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483874150E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454741833E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211406992E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9192611881E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803087329E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477157231E+00 + + orbital energies: + 0.6143126E+00 ( 16.716eV) + 0.5950185E+00 ( 16.191eV) + 0.5783491E+00 ( 15.738eV) + 0.5674956E+00 ( 15.442eV) + 0.5564054E+00 ( 15.141eV) + 0.5358891E+00 ( 14.582eV) + 0.5246464E+00 ( 14.276eV) + 0.5207678E+00 ( 14.171eV) + 0.4952710E+00 ( 13.477eV) + 0.4876804E+00 ( 13.271eV) + 0.4718595E+00 ( 12.840eV) + 0.4570999E+00 ( 12.438eV) + 0.4537698E+00 ( 12.348eV) + 0.4339939E+00 ( 11.810eV) + 0.4290498E+00 ( 11.675eV) + 0.4157754E+00 ( 11.314eV) + 0.4109061E+00 ( 11.181eV) + 0.3995135E+00 ( 10.871eV) + 0.3841271E+00 ( 10.453eV) + 0.3589924E+00 ( 9.769eV) + 0.3570243E+00 ( 9.715eV) + 0.3376052E+00 ( 9.187eV) + 0.3278395E+00 ( 8.921eV) + 0.3163771E+00 ( 8.609eV) + 0.2976424E+00 ( 8.099eV) + 0.2974651E+00 ( 8.095eV) + 0.2832896E+00 ( 7.709eV) + 0.2782322E+00 ( 7.571eV) + 0.2527518E+00 ( 6.878eV) + 0.2270902E+00 ( 6.179eV) + 0.2056840E+00 ( 5.597eV) + 0.2020626E+00 ( 5.498eV) + 0.1884382E+00 ( 5.128eV) + 0.1727455E+00 ( 4.701eV) + 0.1588317E+00 ( 4.322eV) + 0.1359044E+00 ( 3.698eV) + -0.7314737E-01 ( -1.990eV) + -0.7758740E-01 ( -2.111eV) + -0.1292728E+00 ( -3.518eV) + -0.1513316E+00 ( -4.118eV) + -0.1521075E+00 ( -4.139eV) + -0.1760841E+00 ( -4.792eV) + -0.1819143E+00 ( -4.950eV) + -0.2468415E+00 ( -6.717eV) + -0.2516863E+00 ( -6.849eV) + -0.2813055E+00 ( -7.655eV) + -0.3035259E+00 ( -8.259eV) + -0.4065676E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993954E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305821E+01 + main loop : 0.903153E+01 + epilogue : 0.371461E-01 + total : 0.121269E+02 + cputime/step: 0.161277E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.698760E-01 0.124778E-02 + dot products : 0.182544E+01 0.325972E-01 + geodesic : 0.153925E+01 0.274865E-01 + ffm_dgemm : 0.307462E+00 0.549040E-02 + fmf_dgemm : 0.126944E+01 0.226686E-01 + m_diagonalize : 0.299704E-01 0.535186E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197411E+00 0.352519E-02 + local pseudopotentials : 0.591993E-03 0.105713E-04 + non-local pseudopotentials : 0.242884E+01 0.433721E-01 + hartree potentials : 0.924063E-02 0.165011E-03 + ion-ion interaction : 0.884792E+00 0.157999E-01 + structure factors : 0.735917E-01 0.131414E-02 + phase factors : 0.767708E-04 0.137091E-05 + masking and packing : 0.252592E+00 0.451058E-02 + queue fft : 0.255910E+01 0.456982E-01 + queue fft (serial) : 0.137862E+01 0.246183E-01 + queue fft (message passing): 0.963453E+00 0.172045E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:55 2011 <<< +warning: line search wanted E= -208.899562 found E= -208.896562 Backtracked to alpha= 0.01 + + -------- + Step 147 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208189 5.24349182 3.33615808 + 2 Si 14.0000 4.11517821 5.44146947 7.50879194 + 3 Si 14.0000 1.09446490 9.73229436 4.38064609 + 4 Si 14.0000 4.08279520 0.95266693 6.46430394 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886571 7.61468983 8.96684544 + 7 Mg 12.0000 4.37839438 3.07027145 1.87810459 + 8 O 8.0000 1.00151143 8.18761056 1.87181155 + 9 O 8.0000 4.17574867 2.49735072 8.97313848 + 10 O 8.0000 3.57165605 6.66280848 4.34435228 + 11 O 8.0000 1.60560404 4.02215280 6.50059775 + 12 O 8.0000 1.60404008 4.40183779 0.47373450 + 13 O 8.0000 3.57322002 6.28312349 10.37121553 + 14 O 8.0000 1.71959476 1.35516371 2.72440490 + 15 O 8.0000 3.45766533 9.32979757 8.12054513 + 16 O 8.0000 4.50919944 10.30200387 3.95945327 + 17 O 8.0000 0.66806066 0.38295741 6.88549675 + 18 O 8.0000 -0.01905428 7.30344292 5.85529504 + 19 O 8.0000 5.19631437 3.38151836 4.98965499 + 20 H 1.0000 4.44178370 7.11688271 2.64261758 + 21 H 1.0000 0.73547640 3.56807858 8.20233245 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.073 gamma= 92.780 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:55 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.073 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495514 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993954E+03 -0.43755E-09 0.37181E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993954E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259707061E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596305985E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260636482E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009579147E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483874160E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454741846E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211407036E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9192611971E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803087339E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477157213E+00 + + orbital energies: + 0.6143126E+00 ( 16.716eV) + 0.5950184E+00 ( 16.191eV) + 0.5783491E+00 ( 15.738eV) + 0.5674956E+00 ( 15.442eV) + 0.5564054E+00 ( 15.141eV) + 0.5358891E+00 ( 14.582eV) + 0.5246464E+00 ( 14.276eV) + 0.5207678E+00 ( 14.171eV) + 0.4952710E+00 ( 13.477eV) + 0.4876804E+00 ( 13.271eV) + 0.4718596E+00 ( 12.840eV) + 0.4570999E+00 ( 12.438eV) + 0.4537698E+00 ( 12.348eV) + 0.4339939E+00 ( 11.810eV) + 0.4290498E+00 ( 11.675eV) + 0.4157753E+00 ( 11.314eV) + 0.4109061E+00 ( 11.181eV) + 0.3995135E+00 ( 10.871eV) + 0.3841271E+00 ( 10.453eV) + 0.3589924E+00 ( 9.769eV) + 0.3570243E+00 ( 9.715eV) + 0.3376052E+00 ( 9.187eV) + 0.3278395E+00 ( 8.921eV) + 0.3163771E+00 ( 8.609eV) + 0.2976424E+00 ( 8.099eV) + 0.2974651E+00 ( 8.095eV) + 0.2832896E+00 ( 7.709eV) + 0.2782322E+00 ( 7.571eV) + 0.2527518E+00 ( 6.878eV) + 0.2270902E+00 ( 6.179eV) + 0.2056840E+00 ( 5.597eV) + 0.2020626E+00 ( 5.498eV) + 0.1884382E+00 ( 5.128eV) + 0.1727455E+00 ( 4.701eV) + 0.1588317E+00 ( 4.322eV) + 0.1359044E+00 ( 3.698eV) + -0.7314740E-01 ( -1.990eV) + -0.7758743E-01 ( -2.111eV) + -0.1292728E+00 ( -3.518eV) + -0.1513316E+00 ( -4.118eV) + -0.1521075E+00 ( -4.139eV) + -0.1760841E+00 ( -4.792eV) + -0.1819143E+00 ( -4.950eV) + -0.2468415E+00 ( -6.717eV) + -0.2516863E+00 ( -6.849eV) + -0.2813055E+00 ( -7.655eV) + -0.3035259E+00 ( -8.259eV) + -0.4065676E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993954E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00086 -0.00504 0.00970 ) + 2 Si ( -0.00086 0.00504 -0.00970 ) + 3 Si ( 0.00387 0.00650 -0.00647 ) + 4 Si ( -0.00387 -0.00650 0.00647 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01107 0.00256 -0.00076 ) + 7 Mg ( 0.01107 -0.00256 0.00076 ) + 8 O ( 0.01087 -0.00071 0.00857 ) + 9 O ( -0.01087 0.00071 -0.00857 ) + 10 O ( 0.01463 0.00219 -0.00134 ) + 11 O ( -0.01463 -0.00219 0.00134 ) + 12 O ( 0.01031 -0.01600 -0.01153 ) + 13 O ( -0.01031 0.01600 0.01153 ) + 14 O ( 0.00275 -0.00329 0.02121 ) + 15 O ( -0.00275 0.00329 -0.02121 ) + 16 O ( -0.04235 -0.02050 0.02527 ) + 17 O ( 0.04235 0.02050 -0.02527 ) + 18 O ( 0.01143 0.00536 -0.01781 ) + 19 O ( -0.01143 -0.00536 0.01781 ) + 20 H ( 0.00328 0.01061 -0.00498 ) + 21 H ( -0.00328 -0.01061 0.00498 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102007E+00 + |F|/nion = 0.485748E-02 + max|Fatom|= 0.534120E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04761 0.03266 -0.03129 ) + ( 0.04783 0.02052 -0.02518 ) + ( -0.02616 -0.01982 0.07732 ) + =================================================== + |S| = 0.12129E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04184 + dE/db = 0.02020 + dE/dc = 0.08070 + dE/dalpha = 0.26223 + dE/dbeta = 0.21340 + dE/dgamma = -0.32833 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224022E+00 + main loop : 0.567712E+01 + epilogue : 0.370021E-01 + total : 0.593815E+01 + cputime/step: 0.141928E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.334585E-01 0.836462E-02 + dot products : 0.432493E+00 0.108123E+00 + geodesic : 0.832112E-01 0.208028E-01 + ffm_dgemm : 0.136352E-01 0.340879E-02 + fmf_dgemm : 0.423462E-01 0.105866E-01 + m_diagonalize : 0.235581E-02 0.588953E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141017E-01 0.352544E-02 + local pseudopotentials : 0.443912E-02 0.110978E-02 + non-local pseudopotentials : 0.647821E+00 0.161955E+00 + hartree potentials : 0.645161E-03 0.161290E-03 + ion-ion interaction : 0.123735E+01 0.309338E+00 + structure factors : 0.323672E-01 0.809181E-02 + phase factors : 0.691414E-04 0.172853E-04 + masking and packing : 0.452912E-01 0.113228E-01 + queue fft : 0.189627E+00 0.474067E-01 + queue fft (serial) : 0.997660E-01 0.249415E-01 + queue fft (message passing): 0.734403E-01 0.183601E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:01 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 147 -208.89939541 -1.6D-04 0.30648 0.10808 0.00024 0.00143 11985.9 + ok ok + + Restricting overall step due to large component. alpha= 0.51 + Restricting overall step due to uphill motion. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971411081341 47.99999999999999 2.8588918658556395E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.544 -0.323 0.885 > + a2=< -0.084 10.949 0.043 > + a3=< -1.290 0.011 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.612 b= 10.949 c= 10.042 + alpha= 89.657 beta= 89.679 gamma= 93.209 + omega= 725.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62501529 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088883261E+03 -0.27589E-04 0.20530E-02 + 20 -0.2088883772E+03 -0.38994E-06 0.21721E-05 + 30 -0.2088883780E+03 -0.88872E-08 0.27949E-07 + 40 -0.2088883780E+03 -0.73696E-09 0.27841E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088883780E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2265373276E+02 ( 0.47195E+00/electron) + hartree energy : 0.4600243092E+02 ( 0.95838E+00/electron) + exc-corr energy : -0.5262365154E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2009697040E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1484416150E+03 ( 0.30925E+01/electron) + V_local (planewave) : -0.1455409072E+03 ( -0.30321E+01/electron) + V_nl (planewave) : -0.4198161143E+01 ( -0.87462E-01/electron) + V_Coul (planewave) : 0.9200486185E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6805367569E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8473896099E+00 + + orbital energies: + 0.6147991E+00 ( 16.730eV) + 0.5965552E+00 ( 16.233eV) + 0.5785397E+00 ( 15.743eV) + 0.5686316E+00 ( 15.473eV) + 0.5567716E+00 ( 15.151eV) + 0.5353686E+00 ( 14.568eV) + 0.5254803E+00 ( 14.299eV) + 0.5215488E+00 ( 14.192eV) + 0.4962901E+00 ( 13.505eV) + 0.4888109E+00 ( 13.301eV) + 0.4740402E+00 ( 12.899eV) + 0.4590369E+00 ( 12.491eV) + 0.4542960E+00 ( 12.362eV) + 0.4356584E+00 ( 11.855eV) + 0.4282655E+00 ( 11.654eV) + 0.4168834E+00 ( 11.344eV) + 0.4108753E+00 ( 11.181eV) + 0.4009990E+00 ( 10.912eV) + 0.3853461E+00 ( 10.486eV) + 0.3599010E+00 ( 9.793eV) + 0.3586295E+00 ( 9.759eV) + 0.3378505E+00 ( 9.193eV) + 0.3281356E+00 ( 8.929eV) + 0.3178763E+00 ( 8.650eV) + 0.2978446E+00 ( 8.105eV) + 0.2976472E+00 ( 8.099eV) + 0.2836278E+00 ( 7.718eV) + 0.2778659E+00 ( 7.561eV) + 0.2523488E+00 ( 6.867eV) + 0.2274015E+00 ( 6.188eV) + 0.2063576E+00 ( 5.615eV) + 0.2022145E+00 ( 5.503eV) + 0.1889056E+00 ( 5.140eV) + 0.1732678E+00 ( 4.715eV) + 0.1597167E+00 ( 4.346eV) + 0.1365285E+00 ( 3.715eV) + -0.7287330E-01 ( -1.983eV) + -0.7691869E-01 ( -2.093eV) + -0.1280860E+00 ( -3.485eV) + -0.1511579E+00 ( -4.113eV) + -0.1513382E+00 ( -4.118eV) + -0.1760756E+00 ( -4.791eV) + -0.1810946E+00 ( -4.928eV) + -0.2467596E+00 ( -6.715eV) + -0.2522325E+00 ( -6.864eV) + -0.2809900E+00 ( -7.646eV) + -0.3032684E+00 ( -8.252eV) + -0.4066549E+00 ( -11.066eV) + + Total PSPW energy : -0.2088883780E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305935E+01 + main loop : 0.128279E+02 + epilogue : 0.367999E-01 + total : 0.159241E+02 + cputime/step: 0.156438E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101118E+00 0.123314E-02 + dot products : 0.253448E+01 0.309083E-01 + geodesic : 0.226121E+01 0.275757E-01 + ffm_dgemm : 0.430618E+00 0.525144E-02 + fmf_dgemm : 0.180761E+01 0.220440E-01 + m_diagonalize : 0.424826E-01 0.518081E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.288908E+00 0.352326E-02 + local pseudopotentials : 0.586987E-03 0.715837E-05 + non-local pseudopotentials : 0.340355E+01 0.415067E-01 + hartree potentials : 0.134528E-01 0.164058E-03 + ion-ion interaction : 0.117969E+01 0.143865E-01 + structure factors : 0.101127E+00 0.123326E-02 + phase factors : 0.622272E-04 0.758869E-06 + masking and packing : 0.363131E+00 0.442842E-02 + queue fft : 0.376806E+01 0.459519E-01 + queue fft (serial) : 0.203135E+01 0.247725E-01 + queue fft (message passing): 0.141463E+01 0.172515E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:17 2011 <<< + Line search: + step= 0.46 grad=-1.3D-02 hess= 8.0D-02 energy= -208.888378 mode=bracket + new step= 0.08 predicted energy= -208.899913 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.852 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.693 beta= 90.005 gamma= 92.855 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495927 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088970691E+03 -0.19295E-04 0.14457E-02 + 20 -0.2088971056E+03 -0.29558E-06 0.15817E-05 + 30 -0.2088971063E+03 -0.69975E-08 0.22004E-07 + 40 -0.2088971063E+03 -0.89712E-09 0.19358E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088971063E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260741317E+02 ( 0.47099E+00/electron) + hartree energy : 0.4596984260E+02 ( 0.95771E+00/electron) + exc-corr energy : -0.5260938749E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009601502E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483980279E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454846245E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4210814602E+01 ( -0.87725E-01/electron) + V_Coul (planewave) : 0.9193968519E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803486085E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476569164E+00 + + orbital energies: + 0.6143369E+00 ( 16.717eV) + 0.5952693E+00 ( 16.198eV) + 0.5783268E+00 ( 15.737eV) + 0.5674556E+00 ( 15.441eV) + 0.5564651E+00 ( 15.142eV) + 0.5360015E+00 ( 14.585eV) + 0.5249143E+00 ( 14.284eV) + 0.5209734E+00 ( 14.177eV) + 0.4954828E+00 ( 13.483eV) + 0.4878304E+00 ( 13.275eV) + 0.4722486E+00 ( 12.851eV) + 0.4574531E+00 ( 12.448eV) + 0.4538748E+00 ( 12.351eV) + 0.4343128E+00 ( 11.818eV) + 0.4289574E+00 ( 11.673eV) + 0.4159902E+00 ( 11.320eV) + 0.4108857E+00 ( 11.181eV) + 0.3997705E+00 ( 10.878eV) + 0.3842939E+00 ( 10.457eV) + 0.3592133E+00 ( 9.775eV) + 0.3573345E+00 ( 9.724eV) + 0.3377326E+00 ( 9.190eV) + 0.3278267E+00 ( 8.921eV) + 0.3166651E+00 ( 8.617eV) + 0.2976730E+00 ( 8.100eV) + 0.2974820E+00 ( 8.095eV) + 0.2833333E+00 ( 7.710eV) + 0.2781842E+00 ( 7.570eV) + 0.2526661E+00 ( 6.875eV) + 0.2271986E+00 ( 6.182eV) + 0.2056825E+00 ( 5.597eV) + 0.2021357E+00 ( 5.500eV) + 0.1884901E+00 ( 5.129eV) + 0.1728882E+00 ( 4.705eV) + 0.1589399E+00 ( 4.325eV) + 0.1360235E+00 ( 3.701eV) + -0.7308983E-01 ( -1.989eV) + -0.7746876E-01 ( -2.108eV) + -0.1290593E+00 ( -3.512eV) + -0.1512979E+00 ( -4.117eV) + -0.1519714E+00 ( -4.135eV) + -0.1760787E+00 ( -4.791eV) + -0.1817699E+00 ( -4.946eV) + -0.2468076E+00 ( -6.716eV) + -0.2517615E+00 ( -6.851eV) + -0.2812452E+00 ( -7.653eV) + -0.3034759E+00 ( -8.258eV) + -0.4065799E+00 ( -11.064eV) + + Total PSPW energy : -0.2088971063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304656E+01 + main loop : 0.127323E+02 + epilogue : 0.369270E-01 + total : 0.158158E+02 + cputime/step: 0.161169E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.981231E-01 0.124206E-02 + dot products : 0.260214E+01 0.329385E-01 + geodesic : 0.238706E+01 0.302159E-01 + ffm_dgemm : 0.425721E+00 0.538888E-02 + fmf_dgemm : 0.177526E+01 0.224717E-01 + m_diagonalize : 0.410886E-01 0.520109E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278498E+00 0.352529E-02 + local pseudopotentials : 0.622988E-03 0.788592E-05 + non-local pseudopotentials : 0.332677E+01 0.421110E-01 + hartree potentials : 0.129056E-01 0.163362E-03 + ion-ion interaction : 0.117973E+01 0.149333E-01 + structure factors : 0.100729E+00 0.127504E-02 + phase factors : 0.710487E-04 0.899351E-06 + masking and packing : 0.352180E+00 0.445797E-02 + queue fft : 0.362730E+01 0.459152E-01 + queue fft (serial) : 0.194763E+01 0.246535E-01 + queue fft (message passing): 0.137130E+01 0.173582E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995849604581 48.00000000000001 4.1503954193444770E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.847 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.056 gamma= 92.799 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495592 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088946346E+03 -0.43560E-06 0.35344E-04 + 20 -0.2088946354E+03 -0.61821E-08 0.31870E-07 + 30 -0.2088946354E+03 -0.89807E-09 0.24588E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946354E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260024215E+02 ( 0.47084E+00/electron) + hartree energy : 0.4596087731E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260630132E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009584806E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483787879E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454650004E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204518355E+01 ( -0.87594E-01/electron) + V_Coul (planewave) : 0.9192175461E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803078163E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476854916E+00 + + orbital energies: + 0.6142450E+00 ( 16.715eV) + 0.5950258E+00 ( 16.192eV) + 0.5783132E+00 ( 15.737eV) + 0.5675750E+00 ( 15.445eV) + 0.5564181E+00 ( 15.141eV) + 0.5361191E+00 ( 14.589eV) + 0.5248472E+00 ( 14.282eV) + 0.5208669E+00 ( 14.174eV) + 0.4953314E+00 ( 13.479eV) + 0.4876446E+00 ( 13.270eV) + 0.4720388E+00 ( 12.845eV) + 0.4572412E+00 ( 12.442eV) + 0.4538024E+00 ( 12.349eV) + 0.4341077E+00 ( 11.813eV) + 0.4290275E+00 ( 11.675eV) + 0.4158303E+00 ( 11.315eV) + 0.4108870E+00 ( 11.181eV) + 0.3995791E+00 ( 10.873eV) + 0.3841711E+00 ( 10.454eV) + 0.3591119E+00 ( 9.772eV) + 0.3571334E+00 ( 9.718eV) + 0.3377282E+00 ( 9.190eV) + 0.3277766E+00 ( 8.919eV) + 0.3164732E+00 ( 8.612eV) + 0.2977040E+00 ( 8.101eV) + 0.2974712E+00 ( 8.095eV) + 0.2833013E+00 ( 7.709eV) + 0.2782282E+00 ( 7.571eV) + 0.2526992E+00 ( 6.876eV) + 0.2271493E+00 ( 6.181eV) + 0.2056819E+00 ( 5.597eV) + 0.2021343E+00 ( 5.500eV) + 0.1884230E+00 ( 5.127eV) + 0.1728449E+00 ( 4.703eV) + 0.1588305E+00 ( 4.322eV) + 0.1359347E+00 ( 3.699eV) + -0.7316081E-01 ( -1.991eV) + -0.7758948E-01 ( -2.111eV) + -0.1292464E+00 ( -3.517eV) + -0.1513655E+00 ( -4.119eV) + -0.1521197E+00 ( -4.139eV) + -0.1761238E+00 ( -4.793eV) + -0.1819151E+00 ( -4.950eV) + -0.2468597E+00 ( -6.717eV) + -0.2517265E+00 ( -6.850eV) + -0.2813149E+00 ( -7.655eV) + -0.3035500E+00 ( -8.260eV) + -0.4066040E+00 ( -11.064eV) + + Total PSPW energy : -0.2088946354E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305648E+01 + main loop : 0.876011E+01 + epilogue : 0.369852E-01 + total : 0.118536E+02 + cputime/step: 0.156431E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.708082E-01 0.126443E-02 + dot products : 0.166011E+01 0.296447E-01 + geodesic : 0.154025E+01 0.275044E-01 + ffm_dgemm : 0.302066E+00 0.539403E-02 + fmf_dgemm : 0.128398E+01 0.229282E-01 + m_diagonalize : 0.296109E-01 0.528766E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197291E+00 0.352305E-02 + local pseudopotentials : 0.614166E-03 0.109673E-04 + non-local pseudopotentials : 0.226067E+01 0.403690E-01 + hartree potentials : 0.898838E-02 0.160507E-03 + ion-ion interaction : 0.885073E+00 0.158049E-01 + structure factors : 0.707991E-01 0.126427E-02 + phase factors : 0.662804E-04 0.118358E-05 + masking and packing : 0.261054E+00 0.466168E-02 + queue fft : 0.253224E+01 0.452186E-01 + queue fft (serial) : 0.138048E+01 0.246515E-01 + queue fft (message passing): 0.944091E+00 0.168588E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.091 gamma= 92.762 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495453 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068017E+03 -0.66667E-06 0.32900E-04 + 20 -0.2089068029E+03 -0.76668E-08 0.29409E-07 + 30 -0.2089068029E+03 -0.76784E-09 0.39675E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068029E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259300780E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596718015E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260695654E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009573442E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484012129E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454905480E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4220347220E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193436031E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803167022E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477572564E+00 + + orbital energies: + 0.6142552E+00 ( 16.715eV) + 0.5948853E+00 ( 16.188eV) + 0.5784344E+00 ( 15.740eV) + 0.5674402E+00 ( 15.441eV) + 0.5562477E+00 ( 15.136eV) + 0.5354354E+00 ( 14.570eV) + 0.5244783E+00 ( 14.272eV) + 0.5206600E+00 ( 14.168eV) + 0.4952007E+00 ( 13.475eV) + 0.4877565E+00 ( 13.273eV) + 0.4718815E+00 ( 12.841eV) + 0.4570338E+00 ( 12.437eV) + 0.4537164E+00 ( 12.346eV) + 0.4338811E+00 ( 11.807eV) + 0.4291881E+00 ( 11.679eV) + 0.4156465E+00 ( 11.310eV) + 0.4108302E+00 ( 11.179eV) + 0.3994934E+00 ( 10.871eV) + 0.3840883E+00 ( 10.452eV) + 0.3589192E+00 ( 9.767eV) + 0.3569388E+00 ( 9.713eV) + 0.3375182E+00 ( 9.184eV) + 0.3278605E+00 ( 8.922eV) + 0.3162221E+00 ( 8.605eV) + 0.2974315E+00 ( 8.094eV) + 0.2974287E+00 ( 8.094eV) + 0.2831915E+00 ( 7.706eV) + 0.2783094E+00 ( 7.573eV) + 0.2528350E+00 ( 6.880eV) + 0.2270672E+00 ( 6.179eV) + 0.2056731E+00 ( 5.597eV) + 0.2019754E+00 ( 5.496eV) + 0.1883441E+00 ( 5.125eV) + 0.1727161E+00 ( 4.700eV) + 0.1587109E+00 ( 4.319eV) + 0.1358127E+00 ( 3.696eV) + -0.7309868E-01 ( -1.989eV) + -0.7754698E-01 ( -2.110eV) + -0.1292668E+00 ( -3.518eV) + -0.1512774E+00 ( -4.117eV) + -0.1520779E+00 ( -4.138eV) + -0.1760645E+00 ( -4.791eV) + -0.1819227E+00 ( -4.950eV) + -0.2467914E+00 ( -6.716eV) + -0.2516046E+00 ( -6.847eV) + -0.2812792E+00 ( -7.654eV) + -0.3035214E+00 ( -8.259eV) + -0.4065518E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068029E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304493E+01 + main loop : 0.921942E+01 + epilogue : 0.365889E-01 + total : 0.123009E+02 + cputime/step: 0.158955E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.718446E-01 0.123870E-02 + dot products : 0.187547E+01 0.323357E-01 + geodesic : 0.168368E+01 0.290290E-01 + ffm_dgemm : 0.312868E+00 0.539428E-02 + fmf_dgemm : 0.127089E+01 0.219119E-01 + m_diagonalize : 0.309665E-01 0.533906E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204462E+00 0.352521E-02 + local pseudopotentials : 0.602961E-03 0.103959E-04 + non-local pseudopotentials : 0.238333E+01 0.410919E-01 + hartree potentials : 0.912881E-02 0.157393E-03 + ion-ion interaction : 0.884838E+00 0.152558E-01 + structure factors : 0.740242E-01 0.127628E-02 + phase factors : 0.689030E-04 0.118798E-05 + masking and packing : 0.260799E+00 0.449654E-02 + queue fft : 0.262731E+01 0.452984E-01 + queue fft (serial) : 0.143002E+01 0.246555E-01 + queue fft (message passing): 0.973136E+00 0.167782E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995902207506 48.00000000000000 4.0977924939511468E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.269 0.840 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.125 gamma= 92.724 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089004693E+03 -0.30668E-06 0.20374E-04 + 20 -0.2089004698E+03 -0.45079E-08 0.21806E-07 + 30 -0.2089004698E+03 -0.84131E-09 0.13541E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089004698E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258840984E+02 ( 0.47059E+00/electron) + hartree energy : 0.4595641882E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260399907E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009561892E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483777677E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454638718E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4210596316E+01 ( -0.87721E-01/electron) + V_Coul (planewave) : 0.9191283765E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802772739E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8477641888E+00 + + orbital energies: + 0.6143093E+00 ( 16.716eV) + 0.5947035E+00 ( 16.183eV) + 0.5785706E+00 ( 15.744eV) + 0.5675209E+00 ( 15.443eV) + 0.5562302E+00 ( 15.136eV) + 0.5354285E+00 ( 14.570eV) + 0.5244967E+00 ( 14.272eV) + 0.5205724E+00 ( 14.166eV) + 0.4952638E+00 ( 13.477eV) + 0.4877122E+00 ( 13.271eV) + 0.4717906E+00 ( 12.838eV) + 0.4568979E+00 ( 12.433eV) + 0.4537643E+00 ( 12.348eV) + 0.4338099E+00 ( 11.805eV) + 0.4292578E+00 ( 11.681eV) + 0.4155210E+00 ( 11.307eV) + 0.4108013E+00 ( 11.179eV) + 0.3994214E+00 ( 10.869eV) + 0.3839727E+00 ( 10.449eV) + 0.3588625E+00 ( 9.765eV) + 0.3567785E+00 ( 9.709eV) + 0.3375341E+00 ( 9.185eV) + 0.3278574E+00 ( 8.922eV) + 0.3160560E+00 ( 8.600eV) + 0.2974580E+00 ( 8.094eV) + 0.2974013E+00 ( 8.093eV) + 0.2831347E+00 ( 7.705eV) + 0.2783411E+00 ( 7.574eV) + 0.2528545E+00 ( 6.881eV) + 0.2271989E+00 ( 6.182eV) + 0.2056583E+00 ( 5.596eV) + 0.2019562E+00 ( 5.496eV) + 0.1882773E+00 ( 5.123eV) + 0.1726415E+00 ( 4.698eV) + 0.1585630E+00 ( 4.315eV) + 0.1357211E+00 ( 3.693eV) + -0.7319312E-01 ( -1.992eV) + -0.7766743E-01 ( -2.113eV) + -0.1294137E+00 ( -3.522eV) + -0.1513664E+00 ( -4.119eV) + -0.1522248E+00 ( -4.142eV) + -0.1761264E+00 ( -4.793eV) + -0.1820509E+00 ( -4.954eV) + -0.2468768E+00 ( -6.718eV) + -0.2516374E+00 ( -6.847eV) + -0.2813674E+00 ( -7.656eV) + -0.3036012E+00 ( -8.261eV) + -0.4066090E+00 ( -11.064eV) + + Total PSPW energy : -0.2089004698E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305820E+01 + main loop : 0.864433E+01 + epilogue : 0.392988E-01 + total : 0.117418E+02 + cputime/step: 0.154363E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.697200E-01 0.124500E-02 + dot products : 0.167030E+01 0.298268E-01 + geodesic : 0.146136E+01 0.260958E-01 + ffm_dgemm : 0.293067E+00 0.523333E-02 + fmf_dgemm : 0.120856E+01 0.215814E-01 + m_diagonalize : 0.288761E-01 0.515644E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197406E+00 0.352510E-02 + local pseudopotentials : 0.593901E-03 0.106054E-04 + non-local pseudopotentials : 0.226001E+01 0.403574E-01 + hartree potentials : 0.880170E-02 0.157173E-03 + ion-ion interaction : 0.884743E+00 0.157990E-01 + structure factors : 0.715957E-01 0.127849E-02 + phase factors : 0.672340E-04 0.120061E-05 + masking and packing : 0.252450E+00 0.450804E-02 + queue fft : 0.251759E+01 0.449570E-01 + queue fft (serial) : 0.137562E+01 0.245646E-01 + queue fft (message passing): 0.934479E+00 0.166871E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:09 2011 <<< +warning: line search wanted E= -208.899913 found E= -208.897106 Flipped sign to alpha=-0.02 + + -------- + Step 148 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209051 5.24414018 3.33553019 + 2 Si 14.0000 4.11546403 5.44294211 7.50757215 + 3 Si 14.0000 1.09443894 9.73293402 4.38018457 + 4 Si 14.0000 4.08311560 0.95414827 6.46291777 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888715 7.61533609 8.96628526 + 7 Mg 12.0000 4.37866739 3.07174620 1.87681707 + 8 O 8.0000 1.00159538 8.18830893 1.87134541 + 9 O 8.0000 4.17595916 2.49877337 8.97175693 + 10 O 8.0000 3.57185773 6.66417050 4.34331904 + 11 O 8.0000 1.60569681 4.02291179 6.49978330 + 12 O 8.0000 1.60398756 4.40241589 0.47325068 + 13 O 8.0000 3.57356698 6.28466640 10.36985166 + 14 O 8.0000 1.71975578 1.35565165 2.72368999 + 15 O 8.0000 3.45779876 9.33143065 8.11941235 + 16 O 8.0000 4.50982497 10.30389424 3.95795968 + 17 O 8.0000 0.66772957 0.38318805 6.88514266 + 18 O 8.0000 -0.01926410 7.30363410 5.85521958 + 19 O 8.0000 5.19681864 3.38344819 4.98788276 + 20 H 1.0000 4.44249353 7.11860234 2.64186800 + 21 H 1.0000 0.73506101 3.56847996 8.20123434 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.091 gamma= 92.762 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.091 gamma= 92.762 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495453 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068022E+03 -0.36785E-06 0.21132E-04 + 20 -0.2089068029E+03 -0.48714E-08 0.26073E-07 + 30 -0.2089068029E+03 -0.91879E-09 0.14768E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068029E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259300816E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596718010E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260695658E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009573442E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484012119E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454905537E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4220340421E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193436019E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803166984E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477572530E+00 + + orbital energies: + 0.6142554E+00 ( 16.715eV) + 0.5948851E+00 ( 16.188eV) + 0.5784341E+00 ( 15.740eV) + 0.5674403E+00 ( 15.441eV) + 0.5562479E+00 ( 15.136eV) + 0.5354352E+00 ( 14.570eV) + 0.5244784E+00 ( 14.272eV) + 0.5206599E+00 ( 14.168eV) + 0.4952008E+00 ( 13.475eV) + 0.4877566E+00 ( 13.273eV) + 0.4718818E+00 ( 12.841eV) + 0.4570339E+00 ( 12.437eV) + 0.4537161E+00 ( 12.346eV) + 0.4338811E+00 ( 11.807eV) + 0.4291882E+00 ( 11.679eV) + 0.4156460E+00 ( 11.310eV) + 0.4108300E+00 ( 11.179eV) + 0.3994931E+00 ( 10.871eV) + 0.3840881E+00 ( 10.452eV) + 0.3589195E+00 ( 9.767eV) + 0.3569385E+00 ( 9.713eV) + 0.3375181E+00 ( 9.184eV) + 0.3278606E+00 ( 8.922eV) + 0.3162217E+00 ( 8.605eV) + 0.2974313E+00 ( 8.094eV) + 0.2974288E+00 ( 8.094eV) + 0.2831918E+00 ( 7.706eV) + 0.2783094E+00 ( 7.573eV) + 0.2528350E+00 ( 6.880eV) + 0.2270672E+00 ( 6.179eV) + 0.2056732E+00 ( 5.597eV) + 0.2019753E+00 ( 5.496eV) + 0.1883443E+00 ( 5.125eV) + 0.1727167E+00 ( 4.700eV) + 0.1587113E+00 ( 4.319eV) + 0.1358131E+00 ( 3.696eV) + -0.7309890E-01 ( -1.989eV) + -0.7754719E-01 ( -2.110eV) + -0.1292670E+00 ( -3.518eV) + -0.1512777E+00 ( -4.117eV) + -0.1520782E+00 ( -4.138eV) + -0.1760642E+00 ( -4.791eV) + -0.1819224E+00 ( -4.950eV) + -0.2467916E+00 ( -6.716eV) + -0.2516044E+00 ( -6.847eV) + -0.2812793E+00 ( -7.654eV) + -0.3035213E+00 ( -8.259eV) + -0.4065514E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068029E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00073 -0.00518 0.00986 ) + 2 Si ( -0.00073 0.00518 -0.00986 ) + 3 Si ( 0.00232 0.00561 -0.00574 ) + 4 Si ( -0.00232 -0.00561 0.00574 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01091 0.00276 -0.00068 ) + 7 Mg ( 0.01091 -0.00276 0.00068 ) + 8 O ( 0.01642 0.00235 0.00582 ) + 9 O ( -0.01642 -0.00235 -0.00582 ) + 10 O ( 0.00785 -0.00134 0.00192 ) + 11 O ( -0.00785 0.00134 -0.00192 ) + 12 O ( 0.00217 -0.02062 -0.00758 ) + 13 O ( -0.00217 0.02062 0.00758 ) + 14 O ( 0.00329 -0.00264 0.02099 ) + 15 O ( -0.00329 0.00264 -0.02099 ) + 16 O ( -0.04080 -0.01993 0.02461 ) + 17 O ( 0.04080 0.01993 -0.02461 ) + 18 O ( 0.00824 0.00349 -0.01644 ) + 19 O ( -0.00824 -0.00349 0.01644 ) + 20 H ( 0.00353 0.01081 -0.00521 ) + 21 H ( -0.00353 -0.01081 0.00521 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981584E-01 + |F|/nion = 0.467421E-02 + max|Fatom|= 0.516490E-01 ( 2.656eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04689 0.03247 -0.03101 ) + ( 0.04762 0.02078 -0.02481 ) + ( -0.02575 -0.01949 0.07771 ) + =================================================== + |S| = 0.12088E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04122 + dE/db = 0.02046 + dE/dc = 0.08105 + dE/dalpha = 0.25829 + dE/dbeta = 0.21006 + dE/dgamma = -0.32671 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305090E+01 + main loop : 0.134342E+02 + epilogue : 0.372529E-01 + total : 0.165223E+02 + cputime/step: 0.235687E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.970364E-01 0.170239E-02 + dot products : 0.196321E+01 0.344422E-01 + geodesic : 0.157208E+01 0.275803E-01 + ffm_dgemm : 0.287863E+00 0.505022E-02 + fmf_dgemm : 0.118132E+01 0.207250E-01 + m_diagonalize : 0.288188E-01 0.505594E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201024E+00 0.352673E-02 + local pseudopotentials : 0.433183E-02 0.759970E-04 + non-local pseudopotentials : 0.259471E+01 0.455212E-01 + hartree potentials : 0.904655E-02 0.158711E-03 + ion-ion interaction : 0.183000E+01 0.321052E-01 + structure factors : 0.884356E-01 0.155150E-02 + phase factors : 0.681877E-04 0.119628E-05 + masking and packing : 0.271443E+00 0.476216E-02 + queue fft : 0.256062E+01 0.449231E-01 + queue fft (serial) : 0.140899E+01 0.247192E-01 + queue fft (message passing): 0.934893E+00 0.164016E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 148 -208.90680289 -7.4D-03 0.29790 0.10499 0.00033 0.00210 12070.1 + ok + + Forcing step in negative mode 1 eval=-2.8D+03 grad= 7.4D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.34 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966809788298 48.00000000000000 3.3190211701850103E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.547 -0.333 0.884 > + a2=< -0.084 10.950 0.042 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.614 b= 10.950 c= 10.042 + alpha= 89.668 beta= 89.699 gamma= 93.290 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62521395 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088958601E+03 -0.40745E-04 0.38505E-02 + 20 -0.2088959363E+03 -0.59322E-06 0.32522E-05 + 30 -0.2088959375E+03 -0.13590E-07 0.46785E-07 + 40 -0.2088959375E+03 -0.74915E-09 0.45096E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088959375E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262633649E+02 ( 0.47138E+00/electron) + hartree energy : 0.4604982721E+02 ( 0.95937E+00/electron) + exc-corr energy : -0.5262315006E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2009025756E+03 ( -0.95668E+01/ion) + + kinetic (planewave) : 0.1484493221E+03 ( 0.30927E+01/electron) + V_local (planewave) : -0.1456609062E+03 ( -0.30346E+01/electron) + V_nl (planewave) : -0.4208455079E+01 ( -0.87676E-01/electron) + V_Coul (planewave) : 0.9209965441E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6805327883E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8475820828E+00 + + orbital energies: + 0.6142500E+00 ( 16.715eV) + 0.5968468E+00 ( 16.241eV) + 0.5774157E+00 ( 15.712eV) + 0.5682668E+00 ( 15.463eV) + 0.5569357E+00 ( 15.155eV) + 0.5350635E+00 ( 14.560eV) + 0.5248979E+00 ( 14.283eV) + 0.5212277E+00 ( 14.183eV) + 0.4961604E+00 ( 13.501eV) + 0.4888253E+00 ( 13.302eV) + 0.4736232E+00 ( 12.888eV) + 0.4594141E+00 ( 12.501eV) + 0.4539129E+00 ( 12.352eV) + 0.4349843E+00 ( 11.837eV) + 0.4276049E+00 ( 11.636eV) + 0.4170397E+00 ( 11.348eV) + 0.4105672E+00 ( 11.172eV) + 0.4004766E+00 ( 10.898eV) + 0.3850160E+00 ( 10.477eV) + 0.3595138E+00 ( 9.783eV) + 0.3588528E+00 ( 9.765eV) + 0.3373454E+00 ( 9.180eV) + 0.3282391E+00 ( 8.932eV) + 0.3171989E+00 ( 8.631eV) + 0.2976701E+00 ( 8.100eV) + 0.2972898E+00 ( 8.090eV) + 0.2834456E+00 ( 7.713eV) + 0.2770127E+00 ( 7.538eV) + 0.2520355E+00 ( 6.858eV) + 0.2270959E+00 ( 6.180eV) + 0.2057602E+00 ( 5.599eV) + 0.2020443E+00 ( 5.498eV) + 0.1885966E+00 ( 5.132eV) + 0.1727927E+00 ( 4.702eV) + 0.1599257E+00 ( 4.352eV) + 0.1360109E+00 ( 3.701eV) + -0.7317585E-01 ( -1.991eV) + -0.7752474E-01 ( -2.110eV) + -0.1274702E+00 ( -3.469eV) + -0.1515781E+00 ( -4.125eV) + -0.1518498E+00 ( -4.132eV) + -0.1761230E+00 ( -4.793eV) + -0.1813617E+00 ( -4.935eV) + -0.2470292E+00 ( -6.722eV) + -0.2523602E+00 ( -6.867eV) + -0.2809807E+00 ( -7.646eV) + -0.3040933E+00 ( -8.275eV) + -0.4066436E+00 ( -11.065eV) + + Total PSPW energy : -0.2088959375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305836E+01 + main loop : 0.131952E+02 + epilogue : 0.366788E-01 + total : 0.162902E+02 + cputime/step: 0.157086E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.101893E+00 0.121301E-02 + dot products : 0.257662E+01 0.306741E-01 + geodesic : 0.243359E+01 0.289713E-01 + ffm_dgemm : 0.446087E+00 0.531056E-02 + fmf_dgemm : 0.194416E+01 0.231448E-01 + m_diagonalize : 0.434356E-01 0.517090E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296104E+00 0.352505E-02 + local pseudopotentials : 0.568151E-03 0.676371E-05 + non-local pseudopotentials : 0.348250E+01 0.414583E-01 + hartree potentials : 0.129340E-01 0.153976E-03 + ion-ion interaction : 0.118588E+01 0.141176E-01 + structure factors : 0.103327E+00 0.123008E-02 + phase factors : 0.667572E-04 0.794729E-06 + masking and packing : 0.373443E+00 0.444575E-02 + queue fft : 0.382809E+01 0.455726E-01 + queue fft (serial) : 0.207747E+01 0.247318E-01 + queue fft (message passing): 0.142837E+01 0.170043E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:42 2011 <<< + Line search: + step= 0.34 grad=-1.7D-02 hess= 1.5D-01 energy= -208.895938 mode=bracket + new step= 0.06 predicted energy= -208.907318 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995516930780 48.00000000000001 4.4830692203845501E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.850 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.022 gamma= 92.854 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499149 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968619E+03 -0.27137E-04 0.26574E-02 + 20 -0.2088969137E+03 -0.41506E-06 0.22415E-05 + 30 -0.2088969146E+03 -0.98383E-08 0.33362E-07 + 40 -0.2088969146E+03 -0.83006E-09 0.30359E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969146E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260094433E+02 ( 0.47085E+00/electron) + hartree energy : 0.4597486833E+02 ( 0.95781E+00/electron) + exc-corr energy : -0.5260830139E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009481581E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483924281E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454975129E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4210238606E+01 ( -0.87713E-01/electron) + V_Coul (planewave) : 0.9194973666E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803346888E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476947603E+00 + + orbital energies: + 0.6142497E+00 ( 16.715eV) + 0.5952809E+00 ( 16.199eV) + 0.5781639E+00 ( 15.733eV) + 0.5673930E+00 ( 15.440eV) + 0.5564616E+00 ( 15.142eV) + 0.5359573E+00 ( 14.584eV) + 0.5248199E+00 ( 14.281eV) + 0.5208786E+00 ( 14.174eV) + 0.4954402E+00 ( 13.482eV) + 0.4877758E+00 ( 13.273eV) + 0.4721326E+00 ( 12.847eV) + 0.4574532E+00 ( 12.448eV) + 0.4537898E+00 ( 12.348eV) + 0.4341534E+00 ( 11.814eV) + 0.4288900E+00 ( 11.671eV) + 0.4159568E+00 ( 11.319eV) + 0.4108350E+00 ( 11.179eV) + 0.3996750E+00 ( 10.876eV) + 0.3842092E+00 ( 10.455eV) + 0.3591341E+00 ( 9.773eV) + 0.3573126E+00 ( 9.723eV) + 0.3376687E+00 ( 9.189eV) + 0.3278385E+00 ( 8.921eV) + 0.3165036E+00 ( 8.613eV) + 0.2976073E+00 ( 8.098eV) + 0.2974569E+00 ( 8.094eV) + 0.2832995E+00 ( 7.709eV) + 0.2780373E+00 ( 7.566eV) + 0.2526085E+00 ( 6.874eV) + 0.2271357E+00 ( 6.181eV) + 0.2055824E+00 ( 5.594eV) + 0.2020994E+00 ( 5.499eV) + 0.1884105E+00 ( 5.127eV) + 0.1728038E+00 ( 4.702eV) + 0.1589361E+00 ( 4.325eV) + 0.1359078E+00 ( 3.698eV) + -0.7316965E-01 ( -1.991eV) + -0.7761680E-01 ( -2.112eV) + -0.1289974E+00 ( -3.510eV) + -0.1513943E+00 ( -4.120eV) + -0.1521067E+00 ( -4.139eV) + -0.1760962E+00 ( -4.792eV) + -0.1818592E+00 ( -4.949eV) + -0.2468696E+00 ( -6.718eV) + -0.2517822E+00 ( -6.851eV) + -0.2812706E+00 ( -7.654eV) + -0.3036391E+00 ( -8.263eV) + -0.4065849E+00 ( -11.064eV) + + Total PSPW energy : -0.2088969146E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306154E+01 + main loop : 0.128234E+02 + epilogue : 0.370741E-01 + total : 0.159220E+02 + cputime/step: 0.154499E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102019E+00 0.122914E-02 + dot products : 0.254491E+01 0.306616E-01 + geodesic : 0.225212E+01 0.271340E-01 + ffm_dgemm : 0.439400E+00 0.529398E-02 + fmf_dgemm : 0.182921E+01 0.220387E-01 + m_diagonalize : 0.425427E-01 0.512563E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292857E+00 0.352839E-02 + local pseudopotentials : 0.628948E-03 0.757769E-05 + non-local pseudopotentials : 0.336498E+01 0.405420E-01 + hartree potentials : 0.131633E-01 0.158594E-03 + ion-ion interaction : 0.118065E+01 0.142246E-01 + structure factors : 0.100553E+00 0.121148E-02 + phase factors : 0.810623E-04 0.976654E-06 + masking and packing : 0.366313E+00 0.441341E-02 + queue fft : 0.376714E+01 0.453872E-01 + queue fft (serial) : 0.204093E+01 0.245895E-01 + queue fft (message passing): 0.141033E+01 0.169919E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995845736530 48.00000000000000 4.1542634697577796E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.073 gamma= 92.785 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943929E+03 -0.61328E-06 0.67710E-04 + 20 -0.2088943941E+03 -0.88802E-08 0.45346E-07 + 30 -0.2088943941E+03 -0.89184E-09 0.45635E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943941E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259680535E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596032196E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260535381E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009550646E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483740761E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454645869E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203786878E+01 ( -0.87579E-01/electron) + V_Coul (planewave) : 0.9192064392E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802954092E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477038177E+00 + + orbital energies: + 0.6142069E+00 ( 16.714eV) + 0.5949799E+00 ( 16.190eV) + 0.5782659E+00 ( 15.736eV) + 0.5675310E+00 ( 15.443eV) + 0.5564043E+00 ( 15.141eV) + 0.5361317E+00 ( 14.589eV) + 0.5248068E+00 ( 14.281eV) + 0.5208199E+00 ( 14.172eV) + 0.4952817E+00 ( 13.477eV) + 0.4875903E+00 ( 13.268eV) + 0.4719599E+00 ( 12.843eV) + 0.4571866E+00 ( 12.441eV) + 0.4537638E+00 ( 12.348eV) + 0.4340133E+00 ( 11.810eV) + 0.4290351E+00 ( 11.675eV) + 0.4157863E+00 ( 11.314eV) + 0.4108799E+00 ( 11.181eV) + 0.3995104E+00 ( 10.871eV) + 0.3841132E+00 ( 10.452eV) + 0.3590662E+00 ( 9.771eV) + 0.3570748E+00 ( 9.717eV) + 0.3377114E+00 ( 9.190eV) + 0.3277700E+00 ( 8.919eV) + 0.3163861E+00 ( 8.609eV) + 0.2976910E+00 ( 8.101eV) + 0.2974518E+00 ( 8.094eV) + 0.2832810E+00 ( 7.709eV) + 0.2782040E+00 ( 7.570eV) + 0.2526957E+00 ( 6.876eV) + 0.2271218E+00 ( 6.180eV) + 0.2056343E+00 ( 5.596eV) + 0.2021211E+00 ( 5.500eV) + 0.1883904E+00 ( 5.126eV) + 0.1728118E+00 ( 4.702eV) + 0.1587990E+00 ( 4.321eV) + 0.1358864E+00 ( 3.698eV) + -0.7319190E-01 ( -1.992eV) + -0.7765284E-01 ( -2.113eV) + -0.1292720E+00 ( -3.518eV) + -0.1514000E+00 ( -4.120eV) + -0.1521863E+00 ( -4.141eV) + -0.1761353E+00 ( -4.793eV) + -0.1819708E+00 ( -4.952eV) + -0.2468816E+00 ( -6.718eV) + -0.2517184E+00 ( -6.850eV) + -0.2813376E+00 ( -7.656eV) + -0.3036061E+00 ( -8.262eV) + -0.4066081E+00 ( -11.064eV) + + Total PSPW energy : -0.2088943941E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305643E+01 + main loop : 0.900239E+01 + epilogue : 0.370400E-01 + total : 0.120959E+02 + cputime/step: 0.155214E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.707080E-01 0.121910E-02 + dot products : 0.169525E+01 0.292284E-01 + geodesic : 0.160726E+01 0.277114E-01 + ffm_dgemm : 0.313850E+00 0.541121E-02 + fmf_dgemm : 0.134271E+01 0.231502E-01 + m_diagonalize : 0.309775E-01 0.534095E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204339E+00 0.352309E-02 + local pseudopotentials : 0.609875E-03 0.105151E-04 + non-local pseudopotentials : 0.231052E+01 0.398366E-01 + hartree potentials : 0.914264E-02 0.157632E-03 + ion-ion interaction : 0.884804E+00 0.152552E-01 + structure factors : 0.707662E-01 0.122011E-02 + phase factors : 0.641346E-04 0.110577E-05 + masking and packing : 0.262889E+00 0.453258E-02 + queue fft : 0.260754E+01 0.449575E-01 + queue fft (serial) : 0.142625E+01 0.245905E-01 + queue fft (message passing): 0.966290E+00 0.166602E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995888087941 48.00000000000000 4.1119120588462010E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.108 gamma= 92.739 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494586 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089007062E+03 -0.98044E-06 0.54533E-04 + 20 -0.2089007080E+03 -0.11840E-07 0.47992E-07 + 30 -0.2089007080E+03 -0.74814E-09 0.68536E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007080E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259184025E+02 ( 0.47066E+00/electron) + hartree energy : 0.4595695549E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260494123E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009596126E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483824487E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454642476E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211310711E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9191391098E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802896103E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477458726E+00 + + orbital energies: + 0.6143478E+00 ( 16.717eV) + 0.5947480E+00 ( 16.184eV) + 0.5786175E+00 ( 15.745eV) + 0.5675644E+00 ( 15.444eV) + 0.5562436E+00 ( 15.136eV) + 0.5354163E+00 ( 14.570eV) + 0.5245355E+00 ( 14.273eV) + 0.5206197E+00 ( 14.167eV) + 0.4953141E+00 ( 13.478eV) + 0.4877662E+00 ( 13.273eV) + 0.4718692E+00 ( 12.840eV) + 0.4569524E+00 ( 12.434eV) + 0.4538030E+00 ( 12.349eV) + 0.4339039E+00 ( 11.807eV) + 0.4292513E+00 ( 11.681eV) + 0.4155645E+00 ( 11.308eV) + 0.4108080E+00 ( 11.179eV) + 0.3994909E+00 ( 10.871eV) + 0.3840305E+00 ( 10.450eV) + 0.3589082E+00 ( 9.766eV) + 0.3568366E+00 ( 9.710eV) + 0.3375502E+00 ( 9.185eV) + 0.3278643E+00 ( 8.922eV) + 0.3161430E+00 ( 8.603eV) + 0.2974772E+00 ( 8.095eV) + 0.2974148E+00 ( 8.093eV) + 0.2831551E+00 ( 7.705eV) + 0.2783653E+00 ( 7.575eV) + 0.2528578E+00 ( 6.881eV) + 0.2272268E+00 ( 6.183eV) + 0.2057061E+00 ( 5.598eV) + 0.2019689E+00 ( 5.496eV) + 0.1883101E+00 ( 5.124eV) + 0.1726753E+00 ( 4.699eV) + 0.1585952E+00 ( 4.316eV) + 0.1357696E+00 ( 3.695eV) + -0.7316246E-01 ( -1.991eV) + -0.7760417E-01 ( -2.112eV) + -0.1293888E+00 ( -3.521eV) + -0.1513325E+00 ( -4.118eV) + -0.1521583E+00 ( -4.140eV) + -0.1761146E+00 ( -4.792eV) + -0.1819950E+00 ( -4.952eV) + -0.2468551E+00 ( -6.717eV) + -0.2516456E+00 ( -6.848eV) + -0.2813446E+00 ( -7.656eV) + -0.3035449E+00 ( -8.260eV) + -0.4066045E+00 ( -11.064eV) + + Total PSPW energy : -0.2089007080E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305942E+01 + main loop : 0.945594E+01 + epilogue : 0.375531E-01 + total : 0.125529E+02 + cputime/step: 0.155015E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.762026E-01 0.124922E-02 + dot products : 0.185131E+01 0.303493E-01 + geodesic : 0.166494E+01 0.272940E-01 + ffm_dgemm : 0.326774E+00 0.535695E-02 + fmf_dgemm : 0.134701E+01 0.220822E-01 + m_diagonalize : 0.317259E-01 0.520096E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215193E+00 0.352775E-02 + local pseudopotentials : 0.592947E-03 0.972044E-05 + non-local pseudopotentials : 0.245639E+01 0.402687E-01 + hartree potentials : 0.987101E-02 0.161820E-03 + ion-ion interaction : 0.885105E+00 0.145099E-01 + structure factors : 0.748074E-01 0.122635E-02 + phase factors : 0.679493E-04 0.111392E-05 + masking and packing : 0.275270E+00 0.451262E-02 + queue fft : 0.276642E+01 0.453511E-01 + queue fft (serial) : 0.150232E+01 0.246281E-01 + queue fft (message passing): 0.103142E+01 0.169086E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990988379285 47.99999999999999 9.0116207147161731E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.073 gamma= 92.785 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944021E+03 -0.93395E-06 0.49951E-04 + 20 -0.2088944038E+03 -0.10805E-07 0.44098E-07 + 30 -0.2088944038E+03 -0.98660E-09 0.53058E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944038E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259685729E+02 ( 0.47077E+00/electron) + hartree energy : 0.4595956824E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260530616E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009558637E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483738923E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454630011E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203693387E+01 ( -0.87577E-01/electron) + V_Coul (planewave) : 0.9191913648E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802947706E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477032789E+00 + + orbital energies: + 0.6142104E+00 ( 16.714eV) + 0.5949658E+00 ( 16.190eV) + 0.5782706E+00 ( 15.736eV) + 0.5675232E+00 ( 15.443eV) + 0.5563957E+00 ( 15.140eV) + 0.5361325E+00 ( 14.589eV) + 0.5248089E+00 ( 14.281eV) + 0.5208302E+00 ( 14.173eV) + 0.4952784E+00 ( 13.477eV) + 0.4875873E+00 ( 13.268eV) + 0.4719689E+00 ( 12.843eV) + 0.4571730E+00 ( 12.440eV) + 0.4537615E+00 ( 12.348eV) + 0.4340207E+00 ( 11.810eV) + 0.4290377E+00 ( 11.675eV) + 0.4157787E+00 ( 11.314eV) + 0.4108801E+00 ( 11.181eV) + 0.3995141E+00 ( 10.871eV) + 0.3841121E+00 ( 10.452eV) + 0.3590704E+00 ( 9.771eV) + 0.3570658E+00 ( 9.716eV) + 0.3377182E+00 ( 9.190eV) + 0.3277651E+00 ( 8.919eV) + 0.3163857E+00 ( 8.609eV) + 0.2976921E+00 ( 8.101eV) + 0.2974525E+00 ( 8.094eV) + 0.2832874E+00 ( 7.709eV) + 0.2782164E+00 ( 7.571eV) + 0.2526989E+00 ( 6.876eV) + 0.2271233E+00 ( 6.180eV) + 0.2056371E+00 ( 5.596eV) + 0.2021207E+00 ( 5.500eV) + 0.1883973E+00 ( 5.127eV) + 0.1728206E+00 ( 4.703eV) + 0.1587807E+00 ( 4.321eV) + 0.1358909E+00 ( 3.698eV) + -0.7319192E-01 ( -1.992eV) + -0.7764811E-01 ( -2.113eV) + -0.1292844E+00 ( -3.518eV) + -0.1514073E+00 ( -4.120eV) + -0.1521843E+00 ( -4.141eV) + -0.1761298E+00 ( -4.793eV) + -0.1819632E+00 ( -4.952eV) + -0.2468786E+00 ( -6.718eV) + -0.2517157E+00 ( -6.850eV) + -0.2813407E+00 ( -7.656eV) + -0.3035923E+00 ( -8.261eV) + -0.4066079E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944038E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306548E+01 + main loop : 0.946251E+01 + epilogue : 0.369279E-01 + total : 0.125649E+02 + cputime/step: 0.157708E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.741322E-01 0.123554E-02 + dot products : 0.181249E+01 0.302082E-01 + geodesic : 0.165634E+01 0.276057E-01 + ffm_dgemm : 0.316687E+00 0.527812E-02 + fmf_dgemm : 0.138535E+01 0.230891E-01 + m_diagonalize : 0.307903E-01 0.513172E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211696E+00 0.352827E-02 + local pseudopotentials : 0.622988E-03 0.103831E-04 + non-local pseudopotentials : 0.248795E+01 0.414658E-01 + hartree potentials : 0.951028E-02 0.158505E-03 + ion-ion interaction : 0.885352E+00 0.147559E-01 + structure factors : 0.743265E-01 0.123878E-02 + phase factors : 0.610352E-04 0.101725E-05 + masking and packing : 0.280311E+00 0.467184E-02 + queue fft : 0.275033E+01 0.458388E-01 + queue fft (serial) : 0.148391E+01 0.247319E-01 + queue fft (message passing): 0.103645E+01 0.172741E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.073 gamma= 92.785 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944228E+03 -0.78510E-08 0.20703E-05 + 20 -0.2088944228E+03 -0.80337E-09 0.29228E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944228E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259694502E+02 ( 0.47077E+00/electron) + hartree energy : 0.4595804561E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260520537E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009574598E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483734996E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454597972E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203505543E+01 ( -0.87573E-01/electron) + V_Coul (planewave) : 0.9191609122E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802934297E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477022845E+00 + + orbital energies: + 0.6142173E+00 ( 16.714eV) + 0.5949366E+00 ( 16.189eV) + 0.5782800E+00 ( 15.736eV) + 0.5675062E+00 ( 15.443eV) + 0.5563781E+00 ( 15.140eV) + 0.5361339E+00 ( 14.589eV) + 0.5248127E+00 ( 14.281eV) + 0.5208511E+00 ( 14.173eV) + 0.4952717E+00 ( 13.477eV) + 0.4875813E+00 ( 13.268eV) + 0.4719863E+00 ( 12.844eV) + 0.4571450E+00 ( 12.440eV) + 0.4537571E+00 ( 12.347eV) + 0.4340355E+00 ( 11.811eV) + 0.4290426E+00 ( 11.675eV) + 0.4157641E+00 ( 11.314eV) + 0.4108805E+00 ( 11.181eV) + 0.3995218E+00 ( 10.872eV) + 0.3841099E+00 ( 10.452eV) + 0.3590782E+00 ( 9.771eV) + 0.3570477E+00 ( 9.716eV) + 0.3377318E+00 ( 9.190eV) + 0.3277550E+00 ( 8.919eV) + 0.3163855E+00 ( 8.609eV) + 0.2976949E+00 ( 8.101eV) + 0.2974532E+00 ( 8.094eV) + 0.2832995E+00 ( 7.709eV) + 0.2782413E+00 ( 7.571eV) + 0.2527052E+00 ( 6.877eV) + 0.2271265E+00 ( 6.180eV) + 0.2056431E+00 ( 5.596eV) + 0.2021205E+00 ( 5.500eV) + 0.1884106E+00 ( 5.127eV) + 0.1728373E+00 ( 4.703eV) + 0.1587435E+00 ( 4.320eV) + 0.1358994E+00 ( 3.698eV) + -0.7319230E-01 ( -1.992eV) + -0.7763816E-01 ( -2.113eV) + -0.1293096E+00 ( -3.519eV) + -0.1514214E+00 ( -4.120eV) + -0.1521797E+00 ( -4.141eV) + -0.1761198E+00 ( -4.793eV) + -0.1819483E+00 ( -4.951eV) + -0.2468732E+00 ( -6.718eV) + -0.2517105E+00 ( -6.849eV) + -0.2813464E+00 ( -7.656eV) + -0.3035648E+00 ( -8.260eV) + -0.4066081E+00 ( -11.064eV) + + Total PSPW energy : -0.2088944228E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223764E+00 + main loop : 0.578582E+01 + epilogue : 0.378530E-01 + total : 0.604744E+01 + cputime/step: 0.160717E+00 ( 36 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.453105E-01 0.125862E-02 + dot products : 0.111155E+01 0.308763E-01 + geodesic : 0.988102E+00 0.274473E-01 + ffm_dgemm : 0.185270E+00 0.514639E-02 + fmf_dgemm : 0.802043E+00 0.222790E-01 + m_diagonalize : 0.179882E-01 0.499672E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126892E+00 0.352478E-02 + local pseudopotentials : 0.609159E-03 0.169211E-04 + non-local pseudopotentials : 0.152491E+01 0.423587E-01 + hartree potentials : 0.573325E-02 0.159257E-03 + ion-ion interaction : 0.590149E+00 0.163930E-01 + structure factors : 0.475316E-01 0.132032E-02 + phase factors : 0.629425E-04 0.174840E-05 + masking and packing : 0.170167E+00 0.472686E-02 + queue fft : 0.163953E+01 0.455426E-01 + queue fft (serial) : 0.887989E+00 0.246664E-01 + queue fft (message passing): 0.614959E+00 0.170822E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:41 2011 <<< +warning: line search wanted E= -208.907318 found E= -208.896915 Giving up search, set alpha= 0.01 + + -------- + Step 149 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208084 5.24377458 3.33581712 + 2 Si 14.0000 4.11534567 5.44198296 7.50821723 + 3 Si 14.0000 1.09446060 9.73257840 4.38040182 + 4 Si 14.0000 4.08296591 0.95317914 6.46363253 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888004 7.61493061 8.96656700 + 7 Mg 12.0000 4.37854648 3.07082693 1.87746735 + 8 O 8.0000 1.00149717 8.18785143 1.87164617 + 9 O 8.0000 4.17592934 2.49790611 8.97238818 + 10 O 8.0000 3.57184482 6.66342328 4.34376513 + 11 O 8.0000 1.60558169 4.02233426 6.50026922 + 12 O 8.0000 1.60409248 4.40218458 0.47338150 + 13 O 8.0000 3.57333404 6.28357296 10.37065285 + 14 O 8.0000 1.71968447 1.35528243 2.72404256 + 15 O 8.0000 3.45774204 9.33047510 8.11999179 + 16 O 8.0000 4.50955226 10.30275638 3.95872546 + 17 O 8.0000 0.66787426 0.38300115 6.88530889 + 18 O 8.0000 -0.01915062 7.30355288 5.85523290 + 19 O 8.0000 5.19657713 3.38220465 4.98880145 + 20 H 1.0000 4.44220830 7.11756558 2.64233305 + 21 H 1.0000 0.73521821 3.56819196 8.20170130 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.773 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.773 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495895 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992776E+03 -0.13477E-06 0.89800E-05 + 20 -0.2088992778E+03 -0.16631E-08 0.54828E-08 + 30 -0.2088992778E+03 -0.97174E-09 0.45476E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992778E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259536221E+02 ( 0.47074E+00/electron) + hartree energy : 0.4596279730E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260589459E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009562058E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483850850E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454740068E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211052899E+01 ( -0.87730E-01/electron) + V_Coul (planewave) : 0.9192559460E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803025768E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477248424E+00 + + orbital energies: + 0.6142939E+00 ( 16.716eV) + 0.5949954E+00 ( 16.191eV) + 0.5783255E+00 ( 15.737eV) + 0.5674739E+00 ( 15.442eV) + 0.5563987E+00 ( 15.140eV) + 0.5358953E+00 ( 14.583eV) + 0.5246267E+00 ( 14.276eV) + 0.5207441E+00 ( 14.170eV) + 0.4952462E+00 ( 13.476eV) + 0.4876537E+00 ( 13.270eV) + 0.4718203E+00 ( 12.839eV) + 0.4570726E+00 ( 12.438eV) + 0.4537504E+00 ( 12.347eV) + 0.4339467E+00 ( 11.808eV) + 0.4290534E+00 ( 11.675eV) + 0.4157533E+00 ( 11.313eV) + 0.4109027E+00 ( 11.181eV) + 0.3994791E+00 ( 10.870eV) + 0.3840982E+00 ( 10.452eV) + 0.3589698E+00 ( 9.768eV) + 0.3569951E+00 ( 9.714eV) + 0.3375969E+00 ( 9.187eV) + 0.3278364E+00 ( 8.921eV) + 0.3163335E+00 ( 8.608eV) + 0.2976359E+00 ( 8.099eV) + 0.2974554E+00 ( 8.094eV) + 0.2832795E+00 ( 7.708eV) + 0.2782201E+00 ( 7.571eV) + 0.2527502E+00 ( 6.878eV) + 0.2270765E+00 ( 6.179eV) + 0.2056605E+00 ( 5.596eV) + 0.2020561E+00 ( 5.498eV) + 0.1884221E+00 ( 5.127eV) + 0.1727292E+00 ( 4.700eV) + 0.1588160E+00 ( 4.322eV) + 0.1358803E+00 ( 3.698eV) + -0.7316286E-01 ( -1.991eV) + -0.7761890E-01 ( -2.112eV) + -0.1292855E+00 ( -3.518eV) + -0.1513487E+00 ( -4.118eV) + -0.1521408E+00 ( -4.140eV) + -0.1760897E+00 ( -4.792eV) + -0.1819419E+00 ( -4.951eV) + -0.2468524E+00 ( -6.717eV) + -0.2516819E+00 ( -6.849eV) + -0.2813167E+00 ( -7.655eV) + -0.3035538E+00 ( -8.260eV) + -0.4065695E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992778E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00083 -0.00508 0.00975 ) + 2 Si ( -0.00083 0.00508 -0.00975 ) + 3 Si ( 0.00387 0.00647 -0.00641 ) + 4 Si ( -0.00387 -0.00647 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01102 0.00262 -0.00071 ) + 7 Mg ( 0.01102 -0.00262 0.00071 ) + 8 O ( 0.01089 -0.00073 0.00846 ) + 9 O ( -0.01089 0.00073 -0.00846 ) + 10 O ( 0.01450 0.00213 -0.00126 ) + 11 O ( -0.01450 -0.00213 0.00126 ) + 12 O ( 0.01040 -0.01601 -0.01153 ) + 13 O ( -0.01040 0.01601 0.01153 ) + 14 O ( 0.00274 -0.00318 0.02125 ) + 15 O ( -0.00274 0.00318 -0.02125 ) + 16 O ( -0.04231 -0.02057 0.02529 ) + 17 O ( 0.04231 0.02057 -0.02529 ) + 18 O ( 0.01142 0.00536 -0.01789 ) + 19 O ( -0.01142 -0.00536 0.01789 ) + 20 H ( 0.00326 0.01061 -0.00500 ) + 21 H ( -0.00326 -0.01061 0.00500 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102005E+00 + |F|/nion = 0.485739E-02 + max|Fatom|= 0.534159E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04785 0.03284 -0.03151 ) + ( 0.04811 0.02062 -0.02525 ) + ( -0.02644 -0.01987 0.07737 ) + =================================================== + |S| = 0.12173E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04205 + dE/db = 0.02030 + dE/dc = 0.08078 + dE/dalpha = 0.26296 + dE/dbeta = 0.21546 + dE/dgamma = -0.33022 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304430E+01 + main loop : 0.125224E+02 + epilogue : 0.374339E-01 + total : 0.156042E+02 + cputime/step: 0.260884E+00 ( 48 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.866795E-01 0.180582E-02 + dot products : 0.179746E+01 0.374471E-01 + geodesic : 0.139637E+01 0.290911E-01 + ffm_dgemm : 0.255300E+00 0.531875E-02 + fmf_dgemm : 0.105723E+01 0.220257E-01 + m_diagonalize : 0.251548E-01 0.524059E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169456E+00 0.353034E-02 + local pseudopotentials : 0.449300E-02 0.936041E-04 + non-local pseudopotentials : 0.241005E+01 0.502094E-01 + hartree potentials : 0.755024E-02 0.157297E-03 + ion-ion interaction : 0.182975E+01 0.381197E-01 + structure factors : 0.841372E-01 0.175286E-02 + phase factors : 0.739098E-04 0.153979E-05 + masking and packing : 0.231607E+00 0.482514E-02 + queue fft : 0.219537E+01 0.457369E-01 + queue fft (serial) : 0.118643E+01 0.247173E-01 + queue fft (message passing): 0.823984E+00 0.171663E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:57 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 149 -208.89927781 7.5D-03 0.30663 0.10814 0.00019 0.00131 12161.2 + ok ok + + Forcing step in negative mode 1 eval=-2.3D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.32 + Restricting overall step due to uphill motion. alpha= 0.16 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987450652627 47.99999999999999 1.2549347373180808E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.303 0.866 > + a2=< -0.083 10.952 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.615 b= 10.953 c= 10.043 + alpha= 89.686 beta= 89.874 gamma= 93.025 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509816 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954268E+03 -0.96648E-05 0.88704E-03 + 20 -0.2088954447E+03 -0.13376E-06 0.77945E-06 + 30 -0.2088954449E+03 -0.30070E-08 0.96639E-08 + 40 -0.2088954449E+03 -0.98160E-09 0.50355E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954449E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260652259E+02 ( 0.47097E+00/electron) + hartree energy : 0.4600211322E+02 ( 0.95838E+00/electron) + exc-corr energy : -0.5261319453E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009266828E+03 ( -0.95679E+01/ion) + + kinetic (planewave) : 0.1484078328E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1455581359E+03 ( -0.30325E+01/electron) + V_nl (planewave) : -0.4207377668E+01 ( -0.87654E-01/electron) + V_Coul (planewave) : 0.9200422644E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6804002300E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8476729821E+00 + + orbital energies: + 0.6142056E+00 ( 16.714eV) + 0.5959122E+00 ( 16.216eV) + 0.5779147E+00 ( 15.726eV) + 0.5677780E+00 ( 15.450eV) + 0.5565177E+00 ( 15.144eV) + 0.5354680E+00 ( 14.571eV) + 0.5247320E+00 ( 14.279eV) + 0.5209347E+00 ( 14.175eV) + 0.4957025E+00 ( 13.489eV) + 0.4881629E+00 ( 13.284eV) + 0.4726799E+00 ( 12.862eV) + 0.4581781E+00 ( 12.468eV) + 0.4538121E+00 ( 12.349eV) + 0.4344488E+00 ( 11.822eV) + 0.4283733E+00 ( 11.657eV) + 0.4162392E+00 ( 11.327eV) + 0.4106026E+00 ( 11.173eV) + 0.4000128E+00 ( 10.885eV) + 0.3845082E+00 ( 10.463eV) + 0.3592106E+00 ( 9.775eV) + 0.3578671E+00 ( 9.738eV) + 0.3375407E+00 ( 9.185eV) + 0.3280081E+00 ( 8.926eV) + 0.3168566E+00 ( 8.622eV) + 0.2975355E+00 ( 8.096eV) + 0.2973613E+00 ( 8.092eV) + 0.2833240E+00 ( 7.710eV) + 0.2775137E+00 ( 7.552eV) + 0.2522552E+00 ( 6.864eV) + 0.2270670E+00 ( 6.179eV) + 0.2056840E+00 ( 5.597eV) + 0.2020337E+00 ( 5.498eV) + 0.1884215E+00 ( 5.127eV) + 0.1727440E+00 ( 4.701eV) + 0.1593167E+00 ( 4.335eV) + 0.1358677E+00 ( 3.697eV) + -0.7327938E-01 ( -1.994eV) + -0.7767191E-01 ( -2.114eV) + -0.1284279E+00 ( -3.495eV) + -0.1515463E+00 ( -4.124eV) + -0.1520798E+00 ( -4.138eV) + -0.1761380E+00 ( -4.793eV) + -0.1817024E+00 ( -4.944eV) + -0.2469613E+00 ( -6.720eV) + -0.2520894E+00 ( -6.860eV) + -0.2811994E+00 ( -7.652eV) + -0.3038224E+00 ( -8.267eV) + -0.4066114E+00 ( -11.065eV) + + Total PSPW energy : -0.2088954449E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306366E+01 + main loop : 0.116505E+02 + epilogue : 0.367100E-01 + total : 0.147509E+02 + cputime/step: 0.153296E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.921404E-01 0.121237E-02 + dot products : 0.225970E+01 0.297330E-01 + geodesic : 0.205513E+01 0.270412E-01 + ffm_dgemm : 0.394583E+00 0.519188E-02 + fmf_dgemm : 0.163055E+01 0.214547E-01 + m_diagonalize : 0.388956E-01 0.511784E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267995E+00 0.352625E-02 + local pseudopotentials : 0.571012E-03 0.751332E-05 + non-local pseudopotentials : 0.299014E+01 0.393440E-01 + hartree potentials : 0.111668E-01 0.146932E-03 + ion-ion interaction : 0.117961E+01 0.155211E-01 + structure factors : 0.941586E-01 0.123893E-02 + phase factors : 0.672340E-04 0.884658E-06 + masking and packing : 0.337299E+00 0.443814E-02 + queue fft : 0.343393E+01 0.451833E-01 + queue fft (serial) : 0.188021E+01 0.247397E-01 + queue fft (message passing): 0.127373E+01 0.167596E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:11 2011 <<< + Line search: + step= 0.16 grad=-1.9D-02 hess= 2.7D-01 energy= -208.895445 mode=bracket + new step= 0.04 predicted energy= -208.899625 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.281 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.035 gamma= 92.830 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498759 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966232E+03 -0.56425E-05 0.54606E-03 + 20 -0.2088966339E+03 -0.81797E-07 0.47160E-06 + 30 -0.2088966340E+03 -0.18905E-08 0.60877E-08 + 40 -0.2088966340E+03 -0.94626E-09 0.19731E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966340E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259834448E+02 ( 0.47080E+00/electron) + hartree energy : 0.4597008082E+02 ( 0.95771E+00/electron) + exc-corr energy : -0.5260723491E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009497165E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483871721E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454877410E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4209194420E+01 ( -0.87692E-01/electron) + V_Coul (planewave) : 0.9194016165E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803205376E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477068862E+00 + + orbital energies: + 0.6142250E+00 ( 16.714eV) + 0.5951816E+00 ( 16.196eV) + 0.5781882E+00 ( 15.733eV) + 0.5673582E+00 ( 15.439eV) + 0.5564209E+00 ( 15.141eV) + 0.5359997E+00 ( 14.585eV) + 0.5247933E+00 ( 14.280eV) + 0.5208495E+00 ( 14.173eV) + 0.4953664E+00 ( 13.480eV) + 0.4877078E+00 ( 13.271eV) + 0.4720583E+00 ( 12.845eV) + 0.4573558E+00 ( 12.445eV) + 0.4537818E+00 ( 12.348eV) + 0.4340861E+00 ( 11.812eV) + 0.4289367E+00 ( 11.672eV) + 0.4158850E+00 ( 11.317eV) + 0.4108442E+00 ( 11.180eV) + 0.3996107E+00 ( 10.874eV) + 0.3841640E+00 ( 10.454eV) + 0.3590925E+00 ( 9.771eV) + 0.3572147E+00 ( 9.720eV) + 0.3376743E+00 ( 9.189eV) + 0.3278000E+00 ( 8.920eV) + 0.3164605E+00 ( 8.611eV) + 0.2976168E+00 ( 8.099eV) + 0.2974337E+00 ( 8.094eV) + 0.2832813E+00 ( 7.709eV) + 0.2780838E+00 ( 7.567eV) + 0.2526271E+00 ( 6.874eV) + 0.2271163E+00 ( 6.180eV) + 0.2055590E+00 ( 5.594eV) + 0.2020903E+00 ( 5.499eV) + 0.1884010E+00 ( 5.127eV) + 0.1727877E+00 ( 4.702eV) + 0.1588774E+00 ( 4.323eV) + 0.1358888E+00 ( 3.698eV) + -0.7317774E-01 ( -1.991eV) + -0.7763118E-01 ( -2.112eV) + -0.1290898E+00 ( -3.513eV) + -0.1514035E+00 ( -4.120eV) + -0.1521452E+00 ( -4.140eV) + -0.1761188E+00 ( -4.792eV) + -0.1819085E+00 ( -4.950eV) + -0.2468674E+00 ( -6.718eV) + -0.2517703E+00 ( -6.851eV) + -0.2813024E+00 ( -7.655eV) + -0.3036332E+00 ( -8.262eV) + -0.4065982E+00 ( -11.064eV) + + Total PSPW energy : -0.2088966340E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304927E+01 + main loop : 0.112835E+02 + epilogue : 0.367391E-01 + total : 0.143696E+02 + cputime/step: 0.156716E+00 ( 72 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.892470E-01 0.123954E-02 + dot products : 0.219067E+01 0.304259E-01 + geodesic : 0.198911E+01 0.276265E-01 + ffm_dgemm : 0.386329E+00 0.536569E-02 + fmf_dgemm : 0.158890E+01 0.220680E-01 + m_diagonalize : 0.377781E-01 0.524696E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253868E+00 0.352595E-02 + local pseudopotentials : 0.601053E-03 0.834796E-05 + non-local pseudopotentials : 0.291401E+01 0.404723E-01 + hartree potentials : 0.114686E-01 0.159287E-03 + ion-ion interaction : 0.117999E+01 0.163887E-01 + structure factors : 0.949364E-01 0.131856E-02 + phase factors : 0.658035E-04 0.913938E-06 + masking and packing : 0.318287E+00 0.442065E-02 + queue fft : 0.323812E+01 0.449739E-01 + queue fft (serial) : 0.177108E+01 0.245983E-01 + queue fft (message passing): 0.119848E+01 0.166456E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:26 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995857512077 48.00000000000000 4.1424879228202371E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.070 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496598 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944238E+03 -0.24892E-06 0.25237E-04 + 20 -0.2088944243E+03 -0.36939E-08 0.18073E-07 + 30 -0.2088944243E+03 -0.78035E-09 0.12126E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944243E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259668633E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596072766E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260540836E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009545898E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483743071E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454656269E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203834079E+01 ( -0.87580E-01/electron) + V_Coul (planewave) : 0.9192145533E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802961518E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477048569E+00 + + orbital energies: + 0.6142026E+00 ( 16.713eV) + 0.5949868E+00 ( 16.191eV) + 0.5782609E+00 ( 15.735eV) + 0.5675344E+00 ( 15.444eV) + 0.5564020E+00 ( 15.141eV) + 0.5361235E+00 ( 14.589eV) + 0.5248021E+00 ( 14.281eV) + 0.5208182E+00 ( 14.172eV) + 0.4952838E+00 ( 13.477eV) + 0.4875937E+00 ( 13.268eV) + 0.4719618E+00 ( 12.843eV) + 0.4571963E+00 ( 12.441eV) + 0.4537647E+00 ( 12.348eV) + 0.4340155E+00 ( 11.810eV) + 0.4290249E+00 ( 11.674eV) + 0.4157875E+00 ( 11.314eV) + 0.4108740E+00 ( 11.181eV) + 0.3995133E+00 ( 10.871eV) + 0.3841169E+00 ( 10.452eV) + 0.3590647E+00 ( 9.771eV) + 0.3570814E+00 ( 9.717eV) + 0.3377074E+00 ( 9.190eV) + 0.3277674E+00 ( 8.919eV) + 0.3163893E+00 ( 8.609eV) + 0.2976851E+00 ( 8.100eV) + 0.2974519E+00 ( 8.094eV) + 0.2832806E+00 ( 7.709eV) + 0.2781940E+00 ( 7.570eV) + 0.2526881E+00 ( 6.876eV) + 0.2271184E+00 ( 6.180eV) + 0.2056332E+00 ( 5.596eV) + 0.2021181E+00 ( 5.500eV) + 0.1883885E+00 ( 5.126eV) + 0.1728074E+00 ( 4.702eV) + 0.1588028E+00 ( 4.321eV) + 0.1358827E+00 ( 3.698eV) + -0.7319453E-01 ( -1.992eV) + -0.7765396E-01 ( -2.113eV) + -0.1292634E+00 ( -3.517eV) + -0.1514047E+00 ( -4.120eV) + -0.1521883E+00 ( -4.141eV) + -0.1761383E+00 ( -4.793eV) + -0.1819707E+00 ( -4.952eV) + -0.2468830E+00 ( -6.718eV) + -0.2517255E+00 ( -6.850eV) + -0.2813378E+00 ( -7.656eV) + -0.3036105E+00 ( -8.262eV) + -0.4066101E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944243E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306495E+01 + main loop : 0.880616E+01 + epilogue : 0.381279E-01 + total : 0.119092E+02 + cputime/step: 0.154494E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.697632E-01 0.122392E-02 + dot products : 0.165757E+01 0.290802E-01 + geodesic : 0.150039E+01 0.263226E-01 + ffm_dgemm : 0.289625E+00 0.508115E-02 + fmf_dgemm : 0.125527E+01 0.220222E-01 + m_diagonalize : 0.286632E-01 0.502862E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201047E+00 0.352714E-02 + local pseudopotentials : 0.631094E-03 0.110718E-04 + non-local pseudopotentials : 0.230909E+01 0.405103E-01 + hartree potentials : 0.875354E-02 0.153571E-03 + ion-ion interaction : 0.884924E+00 0.155250E-01 + structure factors : 0.713027E-01 0.125092E-02 + phase factors : 0.667572E-04 0.117118E-05 + masking and packing : 0.261656E+00 0.459045E-02 + queue fft : 0.256938E+01 0.450768E-01 + queue fft (serial) : 0.140299E+01 0.246139E-01 + queue fft (message passing): 0.954456E+00 0.167448E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.094 gamma= 92.759 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495202 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067734E+03 -0.51495E-06 0.29200E-04 + 20 -0.2089067744E+03 -0.59672E-08 0.21546E-07 + 30 -0.2089067744E+03 -0.83979E-09 0.26205E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067744E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259312536E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596677640E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260690298E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009578176E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484009850E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454895139E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220301286E+01 ( -0.87923E-01/electron) + V_Coul (planewave) : 0.9193355280E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803159726E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477562304E+00 + + orbital energies: + 0.6142596E+00 ( 16.715eV) + 0.5948787E+00 ( 16.188eV) + 0.5784395E+00 ( 15.740eV) + 0.5674370E+00 ( 15.441eV) + 0.5562500E+00 ( 15.136eV) + 0.5354435E+00 ( 14.570eV) + 0.5244831E+00 ( 14.272eV) + 0.5206618E+00 ( 14.168eV) + 0.4951985E+00 ( 13.475eV) + 0.4877532E+00 ( 13.273eV) + 0.4718796E+00 ( 12.841eV) + 0.4570241E+00 ( 12.436eV) + 0.4537155E+00 ( 12.346eV) + 0.4338787E+00 ( 11.807eV) + 0.4291982E+00 ( 11.679eV) + 0.4156452E+00 ( 11.310eV) + 0.4108361E+00 ( 11.180eV) + 0.3994904E+00 ( 10.871eV) + 0.3840846E+00 ( 10.452eV) + 0.3589206E+00 ( 9.767eV) + 0.3569323E+00 ( 9.713eV) + 0.3375223E+00 ( 9.185eV) + 0.3278630E+00 ( 8.922eV) + 0.3162188E+00 ( 8.605eV) + 0.2974372E+00 ( 8.094eV) + 0.2974288E+00 ( 8.094eV) + 0.2831918E+00 ( 7.706eV) + 0.2783193E+00 ( 7.574eV) + 0.2528426E+00 ( 6.880eV) + 0.2270704E+00 ( 6.179eV) + 0.2056741E+00 ( 5.597eV) + 0.2019781E+00 ( 5.496eV) + 0.1883460E+00 ( 5.125eV) + 0.1727204E+00 ( 4.700eV) + 0.1587071E+00 ( 4.319eV) + 0.1358163E+00 ( 3.696eV) + -0.7309586E-01 ( -1.989eV) + -0.7754586E-01 ( -2.110eV) + -0.1292751E+00 ( -3.518eV) + -0.1512727E+00 ( -4.116eV) + -0.1520762E+00 ( -4.138eV) + -0.1760615E+00 ( -4.791eV) + -0.1819229E+00 ( -4.950eV) + -0.2467898E+00 ( -6.716eV) + -0.2515974E+00 ( -6.846eV) + -0.2812793E+00 ( -7.654eV) + -0.3035172E+00 ( -8.259eV) + -0.4065499E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067744E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304800E+01 + main loop : 0.895501E+01 + epilogue : 0.375981E-01 + total : 0.120406E+02 + cputime/step: 0.159911E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.700545E-01 0.125097E-02 + dot products : 0.180799E+01 0.322856E-01 + geodesic : 0.162809E+01 0.290730E-01 + ffm_dgemm : 0.303175E+00 0.541385E-02 + fmf_dgemm : 0.122790E+01 0.219268E-01 + m_diagonalize : 0.295339E-01 0.527390E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197642E+00 0.352933E-02 + local pseudopotentials : 0.598192E-03 0.106820E-04 + non-local pseudopotentials : 0.229823E+01 0.410398E-01 + hartree potentials : 0.899696E-02 0.160660E-03 + ion-ion interaction : 0.884894E+00 0.158017E-01 + structure factors : 0.723534E-01 0.129202E-02 + phase factors : 0.669956E-04 0.119635E-05 + masking and packing : 0.257258E+00 0.459390E-02 + queue fft : 0.255363E+01 0.456006E-01 + queue fft (serial) : 0.138419E+01 0.247177E-01 + queue fft (message passing): 0.950617E+00 0.169753E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995903849250 48.00000000000002 4.0961507501435790E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.841 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.117 gamma= 92.731 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493843 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006217E+03 -0.20717E-06 0.16365E-04 + 20 -0.2089006221E+03 -0.31150E-08 0.14423E-07 + 30 -0.2089006221E+03 -0.90580E-09 0.72637E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006221E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259220308E+02 ( 0.47067E+00/electron) + hartree energy : 0.4595575903E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260478317E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009610287E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483817791E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454611711E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211177367E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9191151807E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802874564E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477427403E+00 + + orbital energies: + 0.6143609E+00 ( 16.718eV) + 0.5947286E+00 ( 16.184eV) + 0.5786329E+00 ( 15.746eV) + 0.5675549E+00 ( 15.444eV) + 0.5562505E+00 ( 15.136eV) + 0.5354410E+00 ( 14.570eV) + 0.5245503E+00 ( 14.274eV) + 0.5206251E+00 ( 14.167eV) + 0.4953075E+00 ( 13.478eV) + 0.4877561E+00 ( 13.273eV) + 0.4718636E+00 ( 12.840eV) + 0.4569235E+00 ( 12.434eV) + 0.4538002E+00 ( 12.349eV) + 0.4338971E+00 ( 11.807eV) + 0.4292814E+00 ( 11.681eV) + 0.4155612E+00 ( 11.308eV) + 0.4108258E+00 ( 11.179eV) + 0.3994820E+00 ( 10.871eV) + 0.3840197E+00 ( 10.450eV) + 0.3589127E+00 ( 9.767eV) + 0.3568175E+00 ( 9.710eV) + 0.3375626E+00 ( 9.186eV) + 0.3278718E+00 ( 8.922eV) + 0.3161335E+00 ( 8.602eV) + 0.2974775E+00 ( 8.095eV) + 0.2974320E+00 ( 8.094eV) + 0.2831561E+00 ( 7.705eV) + 0.2783951E+00 ( 7.576eV) + 0.2528806E+00 ( 6.881eV) + 0.2272365E+00 ( 6.183eV) + 0.2057090E+00 ( 5.598eV) + 0.2019773E+00 ( 5.496eV) + 0.1883158E+00 ( 5.124eV) + 0.1726878E+00 ( 4.699eV) + 0.1585835E+00 ( 4.315eV) + 0.1357801E+00 ( 3.695eV) + -0.7315367E-01 ( -1.991eV) + -0.7760072E-01 ( -2.112eV) + -0.1294135E+00 ( -3.522eV) + -0.1513181E+00 ( -4.118eV) + -0.1521528E+00 ( -4.140eV) + -0.1761055E+00 ( -4.792eV) + -0.1819957E+00 ( -4.952eV) + -0.2468502E+00 ( -6.717eV) + -0.2516242E+00 ( -6.847eV) + -0.2813447E+00 ( -7.656eV) + -0.3035321E+00 ( -8.260eV) + -0.4065989E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006221E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305832E+01 + main loop : 0.856719E+01 + epilogue : 0.365729E-01 + total : 0.116621E+02 + cputime/step: 0.155767E+00 ( 55 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.684302E-01 0.124419E-02 + dot products : 0.165160E+01 0.300291E-01 + geodesic : 0.141612E+01 0.257476E-01 + ffm_dgemm : 0.279296E+00 0.507812E-02 + fmf_dgemm : 0.117313E+01 0.213297E-01 + m_diagonalize : 0.276487E-01 0.502703E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193887E+00 0.352521E-02 + local pseudopotentials : 0.583887E-03 0.106161E-04 + non-local pseudopotentials : 0.224962E+01 0.409021E-01 + hartree potentials : 0.872707E-02 0.158674E-03 + ion-ion interaction : 0.884995E+00 0.160908E-01 + structure factors : 0.713918E-01 0.129803E-02 + phase factors : 0.662804E-04 0.120510E-05 + masking and packing : 0.246152E+00 0.447549E-02 + queue fft : 0.249887E+01 0.454339E-01 + queue fft (serial) : 0.135372E+01 0.246131E-01 + queue fft (message passing): 0.933868E+00 0.169794E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:01 2011 <<< +warning: line search wanted E= -208.899625 found E= -208.896634 Flipped sign to alpha=-0.01 + + -------- + Step 150 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209593 5.24421128 3.33544390 + 2 Si 14.0000 4.11548692 5.44315561 7.50731556 + 3 Si 14.0000 1.09443934 9.73300642 4.38009764 + 4 Si 14.0000 4.08314351 0.95436047 6.46266182 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888859 7.61541836 8.96617894 + 7 Mg 12.0000 4.37869427 3.07194853 1.87658052 + 8 O 8.0000 1.00162049 8.18839958 1.87125583 + 9 O 8.0000 4.17596236 2.49896731 8.97150363 + 10 O 8.0000 3.57185978 6.66432685 4.34312945 + 11 O 8.0000 1.60572307 4.02304004 6.49963001 + 12 O 8.0000 1.60396866 4.40246002 0.47319232 + 13 O 8.0000 3.57361420 6.28490687 10.36956714 + 14 O 8.0000 1.71976889 1.35573603 2.72357507 + 15 O 8.0000 3.45781397 9.33163086 8.11918439 + 16 O 8.0000 4.50986896 10.30413238 3.95768862 + 17 O 8.0000 0.66771389 0.38323451 6.88507084 + 18 O 8.0000 -0.01928066 7.30365090 5.85519517 + 19 O 8.0000 5.19686351 3.38371600 4.98756429 + 20 H 1.0000 4.44253379 7.11881581 2.64163202 + 21 H 1.0000 0.73504906 3.56855109 8.20112744 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.094 gamma= 92.759 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.094 gamma= 92.759 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495202 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067739E+03 -0.24825E-06 0.16948E-04 + 20 -0.2089067744E+03 -0.33262E-08 0.17379E-07 + 30 -0.2089067744E+03 -0.63854E-09 0.10817E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067744E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259312891E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596677975E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260690354E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009578176E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484009869E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454895221E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220297749E+01 ( -0.87923E-01/electron) + V_Coul (planewave) : 0.9193355949E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803159762E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477562085E+00 + + orbital energies: + 0.6142598E+00 ( 16.715eV) + 0.5948785E+00 ( 16.188eV) + 0.5784393E+00 ( 15.740eV) + 0.5674370E+00 ( 15.441eV) + 0.5562502E+00 ( 15.136eV) + 0.5354434E+00 ( 14.570eV) + 0.5244831E+00 ( 14.272eV) + 0.5206617E+00 ( 14.168eV) + 0.4951986E+00 ( 13.475eV) + 0.4877532E+00 ( 13.273eV) + 0.4718799E+00 ( 12.841eV) + 0.4570242E+00 ( 12.436eV) + 0.4537152E+00 ( 12.346eV) + 0.4338788E+00 ( 11.807eV) + 0.4291983E+00 ( 11.679eV) + 0.4156449E+00 ( 11.310eV) + 0.4108360E+00 ( 11.180eV) + 0.3994903E+00 ( 10.871eV) + 0.3840845E+00 ( 10.452eV) + 0.3589210E+00 ( 9.767eV) + 0.3569321E+00 ( 9.713eV) + 0.3375222E+00 ( 9.185eV) + 0.3278632E+00 ( 8.922eV) + 0.3162185E+00 ( 8.605eV) + 0.2974371E+00 ( 8.094eV) + 0.2974288E+00 ( 8.094eV) + 0.2831921E+00 ( 7.706eV) + 0.2783193E+00 ( 7.574eV) + 0.2528426E+00 ( 6.880eV) + 0.2270705E+00 ( 6.179eV) + 0.2056742E+00 ( 5.597eV) + 0.2019781E+00 ( 5.496eV) + 0.1883462E+00 ( 5.125eV) + 0.1727208E+00 ( 4.700eV) + 0.1587074E+00 ( 4.319eV) + 0.1358166E+00 ( 3.696eV) + -0.7309602E-01 ( -1.989eV) + -0.7754600E-01 ( -2.110eV) + -0.1292752E+00 ( -3.518eV) + -0.1512729E+00 ( -4.116eV) + -0.1520763E+00 ( -4.138eV) + -0.1760612E+00 ( -4.791eV) + -0.1819226E+00 ( -4.950eV) + -0.2467900E+00 ( -6.716eV) + -0.2515973E+00 ( -6.846eV) + -0.2812793E+00 ( -7.654eV) + -0.3035170E+00 ( -8.259eV) + -0.4065496E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067744E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00071 -0.00519 0.00987 ) + 2 Si ( -0.00071 0.00519 -0.00987 ) + 3 Si ( 0.00232 0.00560 -0.00572 ) + 4 Si ( -0.00232 -0.00560 0.00572 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01090 0.00278 -0.00067 ) + 7 Mg ( 0.01090 -0.00278 0.00067 ) + 8 O ( 0.01639 0.00231 0.00582 ) + 9 O ( -0.01639 -0.00231 -0.00582 ) + 10 O ( 0.00785 -0.00129 0.00190 ) + 11 O ( -0.00785 0.00129 -0.00190 ) + 12 O ( 0.00221 -0.02059 -0.00761 ) + 13 O ( -0.00221 0.02059 0.00761 ) + 14 O ( 0.00328 -0.00263 0.02100 ) + 15 O ( -0.00328 0.00263 -0.02100 ) + 16 O ( -0.04078 -0.01995 0.02461 ) + 17 O ( 0.04078 0.01995 -0.02461 ) + 18 O ( 0.00824 0.00351 -0.01647 ) + 19 O ( -0.00824 -0.00351 0.01647 ) + 20 H ( 0.00353 0.01081 -0.00521 ) + 21 H ( -0.00353 -0.01081 0.00521 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981409E-01 + |F|/nion = 0.467338E-02 + max|Fatom|= 0.516377E-01 ( 2.655eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04690 0.03253 -0.03109 ) + ( 0.04773 0.02079 -0.02482 ) + ( -0.02587 -0.01950 0.07771 ) + =================================================== + |S| = 0.12099E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04121 + dE/db = 0.02047 + dE/dc = 0.08106 + dE/dalpha = 0.25845 + dE/dbeta = 0.21084 + dE/dgamma = -0.32739 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305051E+01 + main loop : 0.135051E+02 + epilogue : 0.367320E-01 + total : 0.165924E+02 + cputime/step: 0.245548E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.938680E-01 0.170669E-02 + dot products : 0.202725E+01 0.368592E-01 + geodesic : 0.157631E+01 0.286603E-01 + ffm_dgemm : 0.293573E+00 0.533768E-02 + fmf_dgemm : 0.118522E+01 0.215495E-01 + m_diagonalize : 0.290275E-01 0.527772E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194141E+00 0.352984E-02 + local pseudopotentials : 0.442195E-02 0.803991E-04 + non-local pseudopotentials : 0.267312E+01 0.486022E-01 + hartree potentials : 0.868535E-02 0.157915E-03 + ion-ion interaction : 0.183708E+01 0.334015E-01 + structure factors : 0.898998E-01 0.163454E-02 + phase factors : 0.622272E-04 0.113140E-05 + masking and packing : 0.267643E+00 0.486624E-02 + queue fft : 0.252147E+01 0.458449E-01 + queue fft (serial) : 0.136418E+01 0.248032E-01 + queue fft (message passing): 0.938560E+00 0.170647E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 150 -208.90677439 -7.5D-03 0.29786 0.10499 0.00024 0.00160 12242.6 + ok ok + + Forcing step in negative mode 1 eval=-1.9D+03 grad=-8.3D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.31 + Restricting overall step due to uphill motion. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975244652624 47.99999999999999 2.4755347376270720E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.548 -0.323 0.885 > + a2=< -0.083 10.951 0.042 > + a3=< -1.292 0.009 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.616 b= 10.951 c= 10.043 + alpha= 89.676 beta= 89.703 gamma= 93.196 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62524485 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089007199E+03 -0.30681E-04 0.27327E-02 + 20 -0.2089007769E+03 -0.43975E-06 0.24351E-05 + 30 -0.2089007778E+03 -0.10296E-07 0.32556E-07 + 40 -0.2089007778E+03 -0.85346E-09 0.30936E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007778E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2260820810E+02 ( 0.47100E+00/electron) + hartree energy : 0.4603652175E+02 ( 0.95909E+00/electron) + exc-corr energy : -0.5261934617E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009013944E+03 ( -0.95667E+01/ion) + + kinetic (planewave) : 0.1484399498E+03 ( 0.30925E+01/electron) + V_local (planewave) : -0.1456426750E+03 ( -0.30342E+01/electron) + V_nl (planewave) : -0.4213833772E+01 ( -0.87788E-01/electron) + V_Coul (planewave) : 0.9207304350E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6804827635E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8476945853E+00 + + orbital energies: + 0.6138932E+00 ( 16.705eV) + 0.5963893E+00 ( 16.229eV) + 0.5774500E+00 ( 15.713eV) + 0.5678049E+00 ( 15.451eV) + 0.5566198E+00 ( 15.147eV) + 0.5350149E+00 ( 14.559eV) + 0.5244550E+00 ( 14.271eV) + 0.5210222E+00 ( 14.178eV) + 0.4958027E+00 ( 13.492eV) + 0.4885219E+00 ( 13.293eV) + 0.4731351E+00 ( 12.875eV) + 0.4590783E+00 ( 12.492eV) + 0.4539429E+00 ( 12.353eV) + 0.4347492E+00 ( 11.830eV) + 0.4276017E+00 ( 11.636eV) + 0.4166462E+00 ( 11.338eV) + 0.4104426E+00 ( 11.169eV) + 0.4001205E+00 ( 10.888eV) + 0.3847621E+00 ( 10.470eV) + 0.3591524E+00 ( 9.773eV) + 0.3584968E+00 ( 9.755eV) + 0.3372212E+00 ( 9.176eV) + 0.3279981E+00 ( 8.925eV) + 0.3170555E+00 ( 8.628eV) + 0.2975669E+00 ( 8.097eV) + 0.2972037E+00 ( 8.087eV) + 0.2832865E+00 ( 7.709eV) + 0.2769817E+00 ( 7.537eV) + 0.2520323E+00 ( 6.858eV) + 0.2269326E+00 ( 6.175eV) + 0.2056237E+00 ( 5.595eV) + 0.2019418E+00 ( 5.495eV) + 0.1885159E+00 ( 5.130eV) + 0.1725778E+00 ( 4.696eV) + 0.1597217E+00 ( 4.346eV) + 0.1358385E+00 ( 3.696eV) + -0.7329133E-01 ( -1.994eV) + -0.7761300E-01 ( -2.112eV) + -0.1277961E+00 ( -3.478eV) + -0.1516746E+00 ( -4.127eV) + -0.1520229E+00 ( -4.137eV) + -0.1762413E+00 ( -4.796eV) + -0.1815740E+00 ( -4.941eV) + -0.2470012E+00 ( -6.721eV) + -0.2524089E+00 ( -6.868eV) + -0.2811025E+00 ( -7.649eV) + -0.3040680E+00 ( -8.274eV) + -0.4067018E+00 ( -11.067eV) + + Total PSPW energy : -0.2089007778E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306473E+01 + main loop : 0.123174E+02 + epilogue : 0.360882E-01 + total : 0.154182E+02 + cputime/step: 0.146636E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102029E+00 0.121463E-02 + dot products : 0.237743E+01 0.283027E-01 + geodesic : 0.216757E+01 0.258043E-01 + ffm_dgemm : 0.432538E+00 0.514926E-02 + fmf_dgemm : 0.172883E+01 0.205813E-01 + m_diagonalize : 0.421097E-01 0.501306E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296552E+00 0.353039E-02 + local pseudopotentials : 0.589132E-03 0.701348E-05 + non-local pseudopotentials : 0.311816E+01 0.371210E-01 + hartree potentials : 0.121672E-01 0.144848E-03 + ion-ion interaction : 0.118156E+01 0.140662E-01 + structure factors : 0.967898E-01 0.115226E-02 + phase factors : 0.588894E-04 0.701064E-06 + masking and packing : 0.372890E+00 0.443917E-02 + queue fft : 0.371133E+01 0.441825E-01 + queue fft (serial) : 0.206021E+01 0.245263E-01 + queue fft (message passing): 0.134233E+01 0.159802E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:33 2011 <<< + Line search: + step= 0.28 grad=-1.8D-02 hess= 1.4D-01 energy= -208.900778 mode=bracket + new step= 0.06 predicted energy= -208.907343 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995528460096 48.00000000000000 4.4715399035055725E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.852 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.005 gamma= 92.859 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501048 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969554E+03 -0.17550E-04 0.16560E-02 + 20 -0.2088969885E+03 -0.25933E-06 0.14353E-05 + 30 -0.2088969891E+03 -0.61927E-08 0.19490E-07 + 40 -0.2088969891E+03 -0.76275E-09 0.17178E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969891E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259873244E+02 ( 0.47081E+00/electron) + hartree energy : 0.4597550069E+02 ( 0.95782E+00/electron) + exc-corr energy : -0.5260814028E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009453504E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483914046E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455003541E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4210049644E+01 ( -0.87709E-01/electron) + V_Coul (planewave) : 0.9195100138E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803326983E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8477086156E+00 + + orbital energies: + 0.6142073E+00 ( 16.714eV) + 0.5952761E+00 ( 16.198eV) + 0.5781411E+00 ( 15.732eV) + 0.5673978E+00 ( 15.440eV) + 0.5564226E+00 ( 15.141eV) + 0.5359130E+00 ( 14.583eV) + 0.5247758E+00 ( 14.280eV) + 0.5208476E+00 ( 14.173eV) + 0.4954171E+00 ( 13.481eV) + 0.4877622E+00 ( 13.273eV) + 0.4721138E+00 ( 12.847eV) + 0.4574738E+00 ( 12.449eV) + 0.4537955E+00 ( 12.349eV) + 0.4341394E+00 ( 11.814eV) + 0.4288410E+00 ( 11.669eV) + 0.4159228E+00 ( 11.318eV) + 0.4107959E+00 ( 11.178eV) + 0.3996649E+00 ( 10.876eV) + 0.3842161E+00 ( 10.455eV) + 0.3591014E+00 ( 9.772eV) + 0.3573081E+00 ( 9.723eV) + 0.3376407E+00 ( 9.188eV) + 0.3277955E+00 ( 8.920eV) + 0.3165087E+00 ( 8.613eV) + 0.2975706E+00 ( 8.097eV) + 0.2974449E+00 ( 8.094eV) + 0.2832853E+00 ( 7.709eV) + 0.2779896E+00 ( 7.565eV) + 0.2525630E+00 ( 6.873eV) + 0.2271008E+00 ( 6.180eV) + 0.2055692E+00 ( 5.594eV) + 0.2020720E+00 ( 5.499eV) + 0.1883930E+00 ( 5.126eV) + 0.1727645E+00 ( 4.701eV) + 0.1589297E+00 ( 4.325eV) + 0.1358741E+00 ( 3.697eV) + -0.7319750E-01 ( -1.992eV) + -0.7763042E-01 ( -2.112eV) + -0.1289877E+00 ( -3.510eV) + -0.1514322E+00 ( -4.121eV) + -0.1521388E+00 ( -4.140eV) + -0.1761297E+00 ( -4.793eV) + -0.1818844E+00 ( -4.949eV) + -0.2468802E+00 ( -6.718eV) + -0.2518290E+00 ( -6.853eV) + -0.2812883E+00 ( -7.654eV) + -0.3036636E+00 ( -8.263eV) + -0.4066064E+00 ( -11.064eV) + + Total PSPW energy : -0.2088969891E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306047E+01 + main loop : 0.126912E+02 + epilogue : 0.385311E-01 + total : 0.157902E+02 + cputime/step: 0.158641E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.993962E-01 0.124245E-02 + dot products : 0.255243E+01 0.319054E-01 + geodesic : 0.224783E+01 0.280979E-01 + ffm_dgemm : 0.426538E+00 0.533172E-02 + fmf_dgemm : 0.178551E+01 0.223188E-01 + m_diagonalize : 0.417407E-01 0.521758E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282395E+00 0.352993E-02 + local pseudopotentials : 0.597000E-03 0.746250E-05 + non-local pseudopotentials : 0.336423E+01 0.420528E-01 + hartree potentials : 0.129306E-01 0.161633E-03 + ion-ion interaction : 0.118081E+01 0.147601E-01 + structure factors : 0.100830E+00 0.126037E-02 + phase factors : 0.910759E-04 0.113845E-05 + masking and packing : 0.358404E+00 0.448005E-02 + queue fft : 0.367196E+01 0.458995E-01 + queue fft (serial) : 0.197467E+01 0.246834E-01 + queue fft (message passing): 0.138361E+01 0.172951E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995841570738 47.99999999999999 4.1584292624463615E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496619 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943898E+03 -0.76426E-06 0.80968E-04 + 20 -0.2088943912E+03 -0.11178E-07 0.57482E-07 + 30 -0.2088943913E+03 -0.77195E-09 0.64108E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943913E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259634225E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596017557E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260527271E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009547208E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483736458E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454645150E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203704079E+01 ( -0.87577E-01/electron) + V_Coul (planewave) : 0.9192035114E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802943561E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477064971E+00 + + orbital energies: + 0.6141994E+00 ( 16.713eV) + 0.5949736E+00 ( 16.190eV) + 0.5782639E+00 ( 15.735eV) + 0.5675298E+00 ( 15.443eV) + 0.5563962E+00 ( 15.140eV) + 0.5361269E+00 ( 14.589eV) + 0.5247991E+00 ( 14.281eV) + 0.5208135E+00 ( 14.172eV) + 0.4952743E+00 ( 13.477eV) + 0.4875844E+00 ( 13.268eV) + 0.4719537E+00 ( 12.843eV) + 0.4571845E+00 ( 12.441eV) + 0.4537646E+00 ( 12.348eV) + 0.4340082E+00 ( 11.810eV) + 0.4290306E+00 ( 11.675eV) + 0.4157768E+00 ( 11.314eV) + 0.4108745E+00 ( 11.181eV) + 0.3995057E+00 ( 10.871eV) + 0.3841121E+00 ( 10.452eV) + 0.3590592E+00 ( 9.771eV) + 0.3570688E+00 ( 9.716eV) + 0.3377074E+00 ( 9.190eV) + 0.3277612E+00 ( 8.919eV) + 0.3163849E+00 ( 8.609eV) + 0.2976863E+00 ( 8.101eV) + 0.2974488E+00 ( 8.094eV) + 0.2832776E+00 ( 7.708eV) + 0.2781996E+00 ( 7.570eV) + 0.2526900E+00 ( 6.876eV) + 0.2271156E+00 ( 6.180eV) + 0.2056317E+00 ( 5.596eV) + 0.2021163E+00 ( 5.500eV) + 0.1883875E+00 ( 5.126eV) + 0.1728054E+00 ( 4.702eV) + 0.1587947E+00 ( 4.321eV) + 0.1358808E+00 ( 3.698eV) + -0.7319690E-01 ( -1.992eV) + -0.7765540E-01 ( -2.113eV) + -0.1292759E+00 ( -3.518eV) + -0.1514060E+00 ( -4.120eV) + -0.1521929E+00 ( -4.141eV) + -0.1761413E+00 ( -4.793eV) + -0.1819771E+00 ( -4.952eV) + -0.2468831E+00 ( -6.718eV) + -0.2517248E+00 ( -6.850eV) + -0.2813420E+00 ( -7.656eV) + -0.3036089E+00 ( -8.262eV) + -0.4066119E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943913E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306028E+01 + main loop : 0.958565E+01 + epilogue : 0.374441E-01 + total : 0.126834E+02 + cputime/step: 0.152153E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.769064E-01 0.122074E-02 + dot products : 0.182866E+01 0.290263E-01 + geodesic : 0.168396E+01 0.267295E-01 + ffm_dgemm : 0.325913E+00 0.517322E-02 + fmf_dgemm : 0.140614E+01 0.223197E-01 + m_diagonalize : 0.321798E-01 0.510791E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.222057E+00 0.352472E-02 + local pseudopotentials : 0.615835E-03 0.977516E-05 + non-local pseudopotentials : 0.249196E+01 0.395550E-01 + hartree potentials : 0.990796E-02 0.157269E-03 + ion-ion interaction : 0.885161E+00 0.140502E-01 + structure factors : 0.742629E-01 0.117878E-02 + phase factors : 0.660419E-04 0.104828E-05 + masking and packing : 0.290472E+00 0.461066E-02 + queue fft : 0.283922E+01 0.450669E-01 + queue fft (serial) : 0.155191E+01 0.246334E-01 + queue fft (message passing): 0.105520E+01 0.167491E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995887256181 47.99999999999999 4.1127438194621391E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.841 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.116 gamma= 92.734 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493815 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006515E+03 -0.10961E-05 0.59239E-04 + 20 -0.2089006534E+03 -0.13364E-07 0.55475E-07 + 30 -0.2089006535E+03 -0.85444E-09 0.76911E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006535E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259254378E+02 ( 0.47068E+00/electron) + hartree energy : 0.4595630169E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5260491618E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009609011E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483824305E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454622653E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211303118E+01 ( -0.87735E-01/electron) + V_Coul (planewave) : 0.9191260338E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802892170E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477411126E+00 + + orbital energies: + 0.6143639E+00 ( 16.718eV) + 0.5947410E+00 ( 16.184eV) + 0.5786296E+00 ( 15.745eV) + 0.5675590E+00 ( 15.444eV) + 0.5562564E+00 ( 15.137eV) + 0.5354376E+00 ( 14.570eV) + 0.5245531E+00 ( 14.274eV) + 0.5206296E+00 ( 14.167eV) + 0.4953171E+00 ( 13.478eV) + 0.4877653E+00 ( 13.273eV) + 0.4718718E+00 ( 12.840eV) + 0.4569351E+00 ( 12.434eV) + 0.4538002E+00 ( 12.349eV) + 0.4339046E+00 ( 11.807eV) + 0.4292759E+00 ( 11.681eV) + 0.4155718E+00 ( 11.308eV) + 0.4108252E+00 ( 11.179eV) + 0.3994895E+00 ( 10.871eV) + 0.3840243E+00 ( 10.450eV) + 0.3589183E+00 ( 9.767eV) + 0.3568297E+00 ( 9.710eV) + 0.3375624E+00 ( 9.186eV) + 0.3278782E+00 ( 8.922eV) + 0.3161377E+00 ( 8.603eV) + 0.2974803E+00 ( 8.095eV) + 0.2974311E+00 ( 8.094eV) + 0.2831591E+00 ( 7.705eV) + 0.2783897E+00 ( 7.575eV) + 0.2528786E+00 ( 6.881eV) + 0.2272395E+00 ( 6.184eV) + 0.2057107E+00 ( 5.598eV) + 0.2019795E+00 ( 5.496eV) + 0.1883168E+00 ( 5.124eV) + 0.1726901E+00 ( 4.699eV) + 0.1585918E+00 ( 4.316eV) + 0.1357824E+00 ( 3.695eV) + -0.7315186E-01 ( -1.991eV) + -0.7759936E-01 ( -2.112eV) + -0.1294016E+00 ( -3.521eV) + -0.1513168E+00 ( -4.118eV) + -0.1521480E+00 ( -4.140eV) + -0.1761027E+00 ( -4.792eV) + -0.1819890E+00 ( -4.952eV) + -0.2468506E+00 ( -6.717eV) + -0.2516250E+00 ( -6.847eV) + -0.2813401E+00 ( -7.656eV) + -0.3035334E+00 ( -8.260eV) + -0.4065968E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006535E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306383E+01 + main loop : 0.972246E+01 + epilogue : 0.365620E-01 + total : 0.128229E+02 + cputime/step: 0.159385E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.758541E-01 0.124351E-02 + dot products : 0.196540E+01 0.322197E-01 + geodesic : 0.170613E+01 0.279693E-01 + ffm_dgemm : 0.331216E+00 0.542978E-02 + fmf_dgemm : 0.137228E+01 0.224965E-01 + m_diagonalize : 0.319562E-01 0.523872E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215053E+00 0.352546E-02 + local pseudopotentials : 0.591993E-03 0.970481E-05 + non-local pseudopotentials : 0.259026E+01 0.424633E-01 + hartree potentials : 0.990391E-02 0.162359E-03 + ion-ion interaction : 0.884598E+00 0.145016E-01 + structure factors : 0.767910E-01 0.125887E-02 + phase factors : 0.727177E-04 0.119209E-05 + masking and packing : 0.276866E+00 0.453879E-02 + queue fft : 0.279891E+01 0.458837E-01 + queue fft (serial) : 0.150245E+01 0.246303E-01 + queue fft (message passing): 0.105718E+01 0.173308E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990979347734 48.00000000000000 9.0206522664004751E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496619 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943997E+03 -0.10440E-05 0.53979E-04 + 20 -0.2088944016E+03 -0.12238E-07 0.50985E-07 + 30 -0.2088944016E+03 -0.74620E-09 0.67031E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944016E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259638450E+02 ( 0.47076E+00/electron) + hartree energy : 0.4595938067E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260522338E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009555516E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483734559E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454628543E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203608935E+01 ( -0.87575E-01/electron) + V_Coul (planewave) : 0.9191876134E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802936956E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477060175E+00 + + orbital energies: + 0.6142031E+00 ( 16.713eV) + 0.5949585E+00 ( 16.190eV) + 0.5782690E+00 ( 15.736eV) + 0.5675213E+00 ( 15.443eV) + 0.5563869E+00 ( 15.140eV) + 0.5361276E+00 ( 14.589eV) + 0.5248013E+00 ( 14.281eV) + 0.5208244E+00 ( 14.172eV) + 0.4952706E+00 ( 13.477eV) + 0.4875811E+00 ( 13.268eV) + 0.4719628E+00 ( 12.843eV) + 0.4571697E+00 ( 12.440eV) + 0.4537621E+00 ( 12.348eV) + 0.4340160E+00 ( 11.810eV) + 0.4290332E+00 ( 11.675eV) + 0.4157687E+00 ( 11.314eV) + 0.4108748E+00 ( 11.181eV) + 0.3995097E+00 ( 10.871eV) + 0.3841110E+00 ( 10.452eV) + 0.3590634E+00 ( 9.771eV) + 0.3570592E+00 ( 9.716eV) + 0.3377146E+00 ( 9.190eV) + 0.3277557E+00 ( 8.919eV) + 0.3163848E+00 ( 8.609eV) + 0.2976875E+00 ( 8.101eV) + 0.2974496E+00 ( 8.094eV) + 0.2832840E+00 ( 7.709eV) + 0.2782125E+00 ( 7.571eV) + 0.2526935E+00 ( 6.876eV) + 0.2271172E+00 ( 6.180eV) + 0.2056347E+00 ( 5.596eV) + 0.2021159E+00 ( 5.500eV) + 0.1883949E+00 ( 5.127eV) + 0.1728136E+00 ( 4.703eV) + 0.1587748E+00 ( 4.321eV) + 0.1358856E+00 ( 3.698eV) + -0.7319680E-01 ( -1.992eV) + -0.7765025E-01 ( -2.113eV) + -0.1292892E+00 ( -3.518eV) + -0.1514140E+00 ( -4.120eV) + -0.1521908E+00 ( -4.141eV) + -0.1761359E+00 ( -4.793eV) + -0.1819698E+00 ( -4.952eV) + -0.2468798E+00 ( -6.718eV) + -0.2517220E+00 ( -6.850eV) + -0.2813454E+00 ( -7.656eV) + -0.3035946E+00 ( -8.261eV) + -0.4066122E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944016E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305742E+01 + main loop : 0.985001E+01 + epilogue : 0.372939E-01 + total : 0.129447E+02 + cputime/step: 0.161476E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.751541E-01 0.123203E-02 + dot products : 0.195328E+01 0.320210E-01 + geodesic : 0.177094E+01 0.290317E-01 + ffm_dgemm : 0.332975E+00 0.545861E-02 + fmf_dgemm : 0.144852E+01 0.237462E-01 + m_diagonalize : 0.324168E-01 0.531423E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214947E+00 0.352372E-02 + local pseudopotentials : 0.630856E-03 0.103419E-04 + non-local pseudopotentials : 0.261994E+01 0.429498E-01 + hartree potentials : 0.977254E-02 0.160206E-03 + ion-ion interaction : 0.885271E+00 0.145126E-01 + structure factors : 0.758634E-01 0.124366E-02 + phase factors : 0.660419E-04 0.108265E-05 + masking and packing : 0.286567E+00 0.469782E-02 + queue fft : 0.281679E+01 0.461769E-01 + queue fft (serial) : 0.150777E+01 0.247175E-01 + queue fft (message passing): 0.106917E+01 0.175275E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:28 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:28 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496619 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944219E+03 -0.89573E-08 0.23693E-05 + 20 -0.2088944219E+03 -0.57976E-09 0.37055E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944219E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259645514E+02 ( 0.47076E+00/electron) + hartree energy : 0.4595777795E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260511898E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009572107E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483730553E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454595091E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203416406E+01 ( -0.87571E-01/electron) + V_Coul (planewave) : 0.9191555591E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802923063E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477051302E+00 + + orbital energies: + 0.6142104E+00 ( 16.714eV) + 0.5949269E+00 ( 16.189eV) + 0.5782791E+00 ( 15.736eV) + 0.5675026E+00 ( 15.443eV) + 0.5563680E+00 ( 15.140eV) + 0.5361290E+00 ( 14.589eV) + 0.5248054E+00 ( 14.281eV) + 0.5208463E+00 ( 14.173eV) + 0.4952634E+00 ( 13.477eV) + 0.4875743E+00 ( 13.268eV) + 0.4719807E+00 ( 12.843eV) + 0.4571392E+00 ( 12.439eV) + 0.4537573E+00 ( 12.347eV) + 0.4340317E+00 ( 11.811eV) + 0.4290386E+00 ( 11.675eV) + 0.4157531E+00 ( 11.313eV) + 0.4108753E+00 ( 11.181eV) + 0.3995180E+00 ( 10.872eV) + 0.3841086E+00 ( 10.452eV) + 0.3590717E+00 ( 9.771eV) + 0.3570396E+00 ( 9.716eV) + 0.3377289E+00 ( 9.190eV) + 0.3277446E+00 ( 8.918eV) + 0.3163848E+00 ( 8.609eV) + 0.2976908E+00 ( 8.101eV) + 0.2974502E+00 ( 8.094eV) + 0.2832961E+00 ( 7.709eV) + 0.2782386E+00 ( 7.571eV) + 0.2527001E+00 ( 6.876eV) + 0.2271205E+00 ( 6.180eV) + 0.2056409E+00 ( 5.596eV) + 0.2021159E+00 ( 5.500eV) + 0.1884090E+00 ( 5.127eV) + 0.1728297E+00 ( 4.703eV) + 0.1587346E+00 ( 4.319eV) + 0.1358950E+00 ( 3.698eV) + -0.7319738E-01 ( -1.992eV) + -0.7763945E-01 ( -2.113eV) + -0.1293169E+00 ( -3.519eV) + -0.1514294E+00 ( -4.121eV) + -0.1521858E+00 ( -4.141eV) + -0.1761263E+00 ( -4.793eV) + -0.1819551E+00 ( -4.951eV) + -0.2468743E+00 ( -6.718eV) + -0.2517167E+00 ( -6.850eV) + -0.2813514E+00 ( -7.656eV) + -0.3035657E+00 ( -8.261eV) + -0.4066130E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944219E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223237E+00 + main loop : 0.600084E+01 + epilogue : 0.377879E-01 + total : 0.626186E+01 + cputime/step: 0.153868E+00 ( 39 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.481489E-01 0.123459E-02 + dot products : 0.113571E+01 0.291208E-01 + geodesic : 0.106438E+01 0.272917E-01 + ffm_dgemm : 0.193017E+00 0.494915E-02 + fmf_dgemm : 0.835851E+00 0.214321E-01 + m_diagonalize : 0.189433E-01 0.485726E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.137406E+00 0.352323E-02 + local pseudopotentials : 0.603199E-03 0.154666E-04 + non-local pseudopotentials : 0.153772E+01 0.394286E-01 + hartree potentials : 0.606441E-02 0.155498E-03 + ion-ion interaction : 0.590160E+00 0.151323E-01 + structure factors : 0.473518E-01 0.121415E-02 + phase factors : 0.653267E-04 0.167504E-05 + masking and packing : 0.181022E+00 0.464160E-02 + queue fft : 0.174310E+01 0.446949E-01 + queue fft (serial) : 0.958484E+00 0.245765E-01 + queue fft (message passing): 0.642843E+00 0.164831E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:34 2011 <<< +warning: line search wanted E= -208.907343 found E= -208.896989 Giving up search, set alpha= 0.01 + + -------- + Step 151 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208190 5.24382412 3.33579598 + 2 Si 14.0000 4.11535989 5.44212005 7.50818397 + 3 Si 14.0000 1.09445804 9.73262776 4.38039006 + 4 Si 14.0000 4.08298374 0.95331641 6.46358989 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887945 7.61498632 8.96654995 + 7 Mg 12.0000 4.37856233 3.07095785 1.87743000 + 8 O 8.0000 1.00151160 8.18791452 1.87161860 + 9 O 8.0000 4.17593019 2.49802965 8.97236135 + 10 O 8.0000 3.57184531 6.66352752 4.34374927 + 11 O 8.0000 1.60559647 4.02241664 6.50023069 + 12 O 8.0000 1.60407875 4.40221597 0.47338278 + 13 O 8.0000 3.57336304 6.28372819 10.37059717 + 14 O 8.0000 1.71969326 1.35533619 2.72401853 + 15 O 8.0000 3.45774853 9.33060798 8.11996142 + 16 O 8.0000 4.50958575 10.30291548 3.95867757 + 17 O 8.0000 0.66785603 0.38302868 6.88530238 + 18 O 8.0000 -0.01916566 7.30356338 5.85523820 + 19 O 8.0000 5.19660744 3.38238078 4.98874176 + 20 H 1.0000 4.44224430 7.11771166 2.64231813 + 21 H 1.0000 0.73519748 3.56823250 8.20166182 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.083 gamma= 92.772 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.083 gamma= 92.772 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495907 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992602E+03 -0.14514E-06 0.95149E-05 + 20 -0.2088992605E+03 -0.17891E-08 0.61086E-08 + 30 -0.2088992605E+03 -0.67817E-09 0.15591E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:33:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992605E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259519015E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596252098E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260582709E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009562709E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483847527E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454734492E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210986998E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9192504197E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803016832E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477256609E+00 + + orbital energies: + 0.6142922E+00 ( 16.716eV) + 0.5949891E+00 ( 16.191eV) + 0.5783271E+00 ( 15.737eV) + 0.5674717E+00 ( 15.442eV) + 0.5563958E+00 ( 15.140eV) + 0.5358971E+00 ( 14.583eV) + 0.5246252E+00 ( 14.276eV) + 0.5207418E+00 ( 14.170eV) + 0.4952414E+00 ( 13.476eV) + 0.4876490E+00 ( 13.270eV) + 0.4718163E+00 ( 12.839eV) + 0.4570667E+00 ( 12.438eV) + 0.4537504E+00 ( 12.347eV) + 0.4339431E+00 ( 11.808eV) + 0.4290562E+00 ( 11.675eV) + 0.4157479E+00 ( 11.313eV) + 0.4109030E+00 ( 11.181eV) + 0.3994753E+00 ( 10.870eV) + 0.3840958E+00 ( 10.452eV) + 0.3589669E+00 ( 9.768eV) + 0.3569889E+00 ( 9.714eV) + 0.3375969E+00 ( 9.187eV) + 0.3278333E+00 ( 8.921eV) + 0.3163314E+00 ( 8.608eV) + 0.2976365E+00 ( 8.099eV) + 0.2974539E+00 ( 8.094eV) + 0.2832781E+00 ( 7.708eV) + 0.2782229E+00 ( 7.571eV) + 0.2527512E+00 ( 6.878eV) + 0.2270750E+00 ( 6.179eV) + 0.2056596E+00 ( 5.596eV) + 0.2020551E+00 ( 5.498eV) + 0.1884216E+00 ( 5.127eV) + 0.1727280E+00 ( 4.700eV) + 0.1588118E+00 ( 4.322eV) + 0.1358792E+00 ( 3.697eV) + -0.7316392E-01 ( -1.991eV) + -0.7761967E-01 ( -2.112eV) + -0.1292915E+00 ( -3.518eV) + -0.1513493E+00 ( -4.118eV) + -0.1521431E+00 ( -4.140eV) + -0.1760912E+00 ( -4.792eV) + -0.1819453E+00 ( -4.951eV) + -0.2468523E+00 ( -6.717eV) + -0.2516816E+00 ( -6.849eV) + -0.2813190E+00 ( -7.655eV) + -0.3035531E+00 ( -8.260eV) + -0.4065705E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992605E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00082 -0.00508 0.00976 ) + 2 Si ( -0.00082 0.00508 -0.00976 ) + 3 Si ( 0.00388 0.00647 -0.00641 ) + 4 Si ( -0.00388 -0.00647 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00262 -0.00071 ) + 7 Mg ( 0.01101 -0.00262 0.00071 ) + 8 O ( 0.01088 -0.00075 0.00848 ) + 9 O ( -0.01088 0.00075 -0.00848 ) + 10 O ( 0.01450 0.00216 -0.00127 ) + 11 O ( -0.01450 -0.00216 0.00127 ) + 12 O ( 0.01042 -0.01600 -0.01154 ) + 13 O ( -0.01042 0.01600 0.01154 ) + 14 O ( 0.00274 -0.00318 0.02125 ) + 15 O ( -0.00274 0.00318 -0.02125 ) + 16 O ( -0.04231 -0.02058 0.02529 ) + 17 O ( 0.04231 0.02058 -0.02529 ) + 18 O ( 0.01142 0.00537 -0.01791 ) + 19 O ( -0.01142 -0.00537 0.01791 ) + 20 H ( 0.00325 0.01061 -0.00500 ) + 21 H ( -0.00325 -0.01061 0.00500 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102019E+00 + |F|/nion = 0.485803E-02 + max|Fatom|= 0.534168E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04788 0.03289 -0.03152 ) + ( 0.04818 0.02063 -0.02525 ) + ( -0.02646 -0.01987 0.07738 ) + =================================================== + |S| = 0.12180E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04207 + dE/db = 0.02031 + dE/dc = 0.08079 + dE/dalpha = 0.26303 + dE/dbeta = 0.21559 + dE/dgamma = -0.33070 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304475E+01 + main loop : 0.128545E+02 + epilogue : 0.365672E-01 + total : 0.159358E+02 + cputime/step: 0.257090E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.889380E-01 0.177876E-02 + dot products : 0.188590E+01 0.377180E-01 + geodesic : 0.145830E+01 0.291660E-01 + ffm_dgemm : 0.271074E+00 0.542148E-02 + fmf_dgemm : 0.111454E+01 0.222908E-01 + m_diagonalize : 0.263717E-01 0.527434E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176463E+00 0.352925E-02 + local pseudopotentials : 0.444508E-02 0.889015E-04 + non-local pseudopotentials : 0.251225E+01 0.502450E-01 + hartree potentials : 0.817943E-02 0.163589E-03 + ion-ion interaction : 0.183059E+01 0.366118E-01 + structure factors : 0.862753E-01 0.172551E-02 + phase factors : 0.710487E-04 0.142097E-05 + masking and packing : 0.240463E+00 0.480926E-02 + queue fft : 0.229369E+01 0.458738E-01 + queue fft (serial) : 0.123796E+01 0.247591E-01 + queue fft (message passing): 0.860979E+00 0.172196E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:33:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 151 -208.89926051 7.5D-03 0.30665 0.10817 0.00022 0.00141 12334.5 + ok ok + + Forcing step in negative mode 1 eval=-2.1D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.29 + Restricting overall step due to uphill motion. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:33:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987448755051 47.99999999999999 1.2551244949321472E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.300 0.869 > + a2=< -0.082 10.953 0.041 > + a3=< -1.294 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.616 b= 10.953 c= 10.043 + alpha= 89.688 beta= 89.852 gamma= 93.000 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512344 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088952837E+03 -0.90668E-05 0.76936E-03 + 20 -0.2088953004E+03 -0.12766E-06 0.73810E-06 + 30 -0.2088953007E+03 -0.28842E-08 0.90015E-08 + 40 -0.2088953007E+03 -0.82703E-09 0.48383E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088953007E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260027515E+02 ( 0.47084E+00/electron) + hartree energy : 0.4599718493E+02 ( 0.95827E+00/electron) + exc-corr energy : -0.5261179297E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009247850E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1484005629E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455505176E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4205952909E+01 ( -0.87624E-01/electron) + V_Coul (planewave) : 0.9199436986E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6803818707E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8477076184E+00 + + orbital energies: + 0.6141090E+00 ( 16.711eV) + 0.5957757E+00 ( 16.212eV) + 0.5779229E+00 ( 15.726eV) + 0.5677558E+00 ( 15.450eV) + 0.5563986E+00 ( 15.140eV) + 0.5354322E+00 ( 14.570eV) + 0.5246347E+00 ( 14.276eV) + 0.5208476E+00 ( 14.173eV) + 0.4955751E+00 ( 13.485eV) + 0.4880608E+00 ( 13.281eV) + 0.4725801E+00 ( 12.860eV) + 0.4581022E+00 ( 12.466eV) + 0.4538382E+00 ( 12.350eV) + 0.4343724E+00 ( 11.820eV) + 0.4283568E+00 ( 11.656eV) + 0.4160805E+00 ( 11.322eV) + 0.4105472E+00 ( 11.172eV) + 0.3999355E+00 ( 10.883eV) + 0.3844852E+00 ( 10.462eV) + 0.3591140E+00 ( 9.772eV) + 0.3577394E+00 ( 9.735eV) + 0.3375020E+00 ( 9.184eV) + 0.3278760E+00 ( 8.922eV) + 0.3168442E+00 ( 8.622eV) + 0.2974911E+00 ( 8.095eV) + 0.2973149E+00 ( 8.090eV) + 0.2832732E+00 ( 7.708eV) + 0.2774991E+00 ( 7.551eV) + 0.2522043E+00 ( 6.863eV) + 0.2269855E+00 ( 6.177eV) + 0.2056614E+00 ( 5.596eV) + 0.2019717E+00 ( 5.496eV) + 0.1883905E+00 ( 5.126eV) + 0.1726691E+00 ( 4.699eV) + 0.1592337E+00 ( 4.333eV) + 0.1358075E+00 ( 3.696eV) + -0.7334192E-01 ( -1.996eV) + -0.7768660E-01 ( -2.114eV) + -0.1285296E+00 ( -3.497eV) + -0.1516124E+00 ( -4.126eV) + -0.1521620E+00 ( -4.141eV) + -0.1762211E+00 ( -4.795eV) + -0.1817995E+00 ( -4.947eV) + -0.2469726E+00 ( -6.721eV) + -0.2521590E+00 ( -6.862eV) + -0.2812675E+00 ( -7.654eV) + -0.3038347E+00 ( -8.268eV) + -0.4066636E+00 ( -11.066eV) + + Total PSPW energy : -0.2088953007E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306397E+01 + main loop : 0.115699E+02 + epilogue : 0.366428E-01 + total : 0.146705E+02 + cputime/step: 0.154265E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.916619E-01 0.122216E-02 + dot products : 0.221842E+01 0.295790E-01 + geodesic : 0.202130E+01 0.269506E-01 + ffm_dgemm : 0.397081E+00 0.529442E-02 + fmf_dgemm : 0.164187E+01 0.218915E-01 + m_diagonalize : 0.387092E-01 0.516122E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264089E+00 0.352119E-02 + local pseudopotentials : 0.568151E-03 0.757535E-05 + non-local pseudopotentials : 0.298924E+01 0.398565E-01 + hartree potentials : 0.116606E-01 0.155474E-03 + ion-ion interaction : 0.118030E+01 0.157373E-01 + structure factors : 0.946031E-01 0.126137E-02 + phase factors : 0.650883E-04 0.867844E-06 + masking and packing : 0.325641E+00 0.434188E-02 + queue fft : 0.337178E+01 0.449570E-01 + queue fft (serial) : 0.185168E+01 0.246891E-01 + queue fft (message passing): 0.124176E+01 0.165568E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:05 2011 <<< + Line search: + step= 0.14 grad=-2.0D-02 hess= 3.3D-01 energy= -208.895301 mode=bracket + new step= 0.03 predicted energy= -208.899575 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.033 gamma= 92.820 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499179 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965467E+03 -0.54207E-05 0.48733E-03 + 20 -0.2088965569E+03 -0.80051E-07 0.45877E-06 + 30 -0.2088965571E+03 -0.18530E-08 0.58134E-08 + 40 -0.2088965571E+03 -0.81909E-09 0.19701E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965571E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259676846E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596835827E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260679418E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009496465E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483849403E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454846640E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4208750959E+01 ( -0.87682E-01/electron) + V_Coul (planewave) : 0.9193671654E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803147338E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477152168E+00 + + orbital energies: + 0.6142044E+00 ( 16.713eV) + 0.5951387E+00 ( 16.195eV) + 0.5781951E+00 ( 15.734eV) + 0.5673476E+00 ( 15.438eV) + 0.5563918E+00 ( 15.140eV) + 0.5359999E+00 ( 14.585eV) + 0.5247715E+00 ( 14.280eV) + 0.5208282E+00 ( 14.173eV) + 0.4953303E+00 ( 13.479eV) + 0.4876764E+00 ( 13.270eV) + 0.4720285E+00 ( 12.845eV) + 0.4573251E+00 ( 12.445eV) + 0.4537864E+00 ( 12.348eV) + 0.4340617E+00 ( 11.812eV) + 0.4289424E+00 ( 11.672eV) + 0.4158418E+00 ( 11.316eV) + 0.4108355E+00 ( 11.179eV) + 0.3995862E+00 ( 10.873eV) + 0.3841529E+00 ( 10.453eV) + 0.3590677E+00 ( 9.771eV) + 0.3571737E+00 ( 9.719eV) + 0.3376682E+00 ( 9.188eV) + 0.3277676E+00 ( 8.919eV) + 0.3164520E+00 ( 8.611eV) + 0.2976106E+00 ( 8.098eV) + 0.2974215E+00 ( 8.093eV) + 0.2832683E+00 ( 7.708eV) + 0.2780902E+00 ( 7.567eV) + 0.2526213E+00 ( 6.874eV) + 0.2270983E+00 ( 6.180eV) + 0.2055525E+00 ( 5.593eV) + 0.2020772E+00 ( 5.499eV) + 0.1883942E+00 ( 5.127eV) + 0.1727716E+00 ( 4.701eV) + 0.1588513E+00 ( 4.323eV) + 0.1358754E+00 ( 3.697eV) + -0.7319099E-01 ( -1.992eV) + -0.7763516E-01 ( -2.113eV) + -0.1291257E+00 ( -3.514eV) + -0.1514168E+00 ( -4.120eV) + -0.1521662E+00 ( -4.141eV) + -0.1761378E+00 ( -4.793eV) + -0.1819352E+00 ( -4.951eV) + -0.2468691E+00 ( -6.718eV) + -0.2517811E+00 ( -6.851eV) + -0.2813206E+00 ( -7.655eV) + -0.3036330E+00 ( -8.262eV) + -0.4066102E+00 ( -11.065eV) + + Total PSPW energy : -0.2088965571E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305061E+01 + main loop : 0.116948E+02 + epilogue : 0.369260E-01 + total : 0.147824E+02 + cputime/step: 0.160203E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.901375E-01 0.123476E-02 + dot products : 0.232755E+01 0.318843E-01 + geodesic : 0.214700E+01 0.294109E-01 + ffm_dgemm : 0.389601E+00 0.533700E-02 + fmf_dgemm : 0.162082E+01 0.222030E-01 + m_diagonalize : 0.379305E-01 0.519596E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257379E+00 0.352574E-02 + local pseudopotentials : 0.581980E-03 0.797233E-05 + non-local pseudopotentials : 0.302460E+01 0.414329E-01 + hartree potentials : 0.116062E-01 0.158989E-03 + ion-ion interaction : 0.118013E+01 0.161662E-01 + structure factors : 0.954831E-01 0.130799E-02 + phase factors : 0.648499E-04 0.888354E-06 + masking and packing : 0.324769E+00 0.444888E-02 + queue fft : 0.331811E+01 0.454535E-01 + queue fft (serial) : 0.179662E+01 0.246112E-01 + queue fft (message passing): 0.124064E+01 0.169951E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995861270441 47.99999999999999 4.1387295588890538E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.070 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496713 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943919E+03 -0.21378E-06 0.19976E-04 + 20 -0.2088943923E+03 -0.32134E-08 0.15578E-07 + 30 -0.2088943924E+03 -0.68282E-09 0.10165E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943924E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259616377E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596009206E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260524774E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009546196E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483735019E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454644451E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203673892E+01 ( -0.87577E-01/electron) + V_Coul (planewave) : 0.9192018413E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802940331E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477075524E+00 + + orbital energies: + 0.6141963E+00 ( 16.713eV) + 0.5949712E+00 ( 16.190eV) + 0.5782639E+00 ( 15.735eV) + 0.5675300E+00 ( 15.443eV) + 0.5563925E+00 ( 15.140eV) + 0.5361248E+00 ( 14.589eV) + 0.5247956E+00 ( 14.281eV) + 0.5208112E+00 ( 14.172eV) + 0.4952712E+00 ( 13.477eV) + 0.4875824E+00 ( 13.268eV) + 0.4719513E+00 ( 12.843eV) + 0.4571842E+00 ( 12.441eV) + 0.4537658E+00 ( 12.348eV) + 0.4340066E+00 ( 11.810eV) + 0.4290284E+00 ( 11.675eV) + 0.4157727E+00 ( 11.314eV) + 0.4108720E+00 ( 11.180eV) + 0.3995043E+00 ( 10.871eV) + 0.3841124E+00 ( 10.452eV) + 0.3590564E+00 ( 9.770eV) + 0.3570665E+00 ( 9.716eV) + 0.3377060E+00 ( 9.190eV) + 0.3277570E+00 ( 8.919eV) + 0.3163856E+00 ( 8.609eV) + 0.2976840E+00 ( 8.100eV) + 0.2974477E+00 ( 8.094eV) + 0.2832763E+00 ( 7.708eV) + 0.2781977E+00 ( 7.570eV) + 0.2526874E+00 ( 6.876eV) + 0.2271129E+00 ( 6.180eV) + 0.2056310E+00 ( 5.596eV) + 0.2021141E+00 ( 5.500eV) + 0.1883864E+00 ( 5.126eV) + 0.1728025E+00 ( 4.702eV) + 0.1587932E+00 ( 4.321eV) + 0.1358786E+00 ( 3.697eV) + -0.7319862E-01 ( -1.992eV) + -0.7765545E-01 ( -2.113eV) + -0.1292770E+00 ( -3.518eV) + -0.1514086E+00 ( -4.120eV) + -0.1521953E+00 ( -4.141eV) + -0.1761441E+00 ( -4.793eV) + -0.1819798E+00 ( -4.952eV) + -0.2468834E+00 ( -6.718eV) + -0.2517279E+00 ( -6.850eV) + -0.2813440E+00 ( -7.656eV) + -0.3036099E+00 ( -8.262eV) + -0.4066138E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943924E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305892E+01 + main loop : 0.868596E+01 + epilogue : 0.370109E-01 + total : 0.117819E+02 + cputime/step: 0.152385E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.692384E-01 0.121471E-02 + dot products : 0.162297E+01 0.284731E-01 + geodesic : 0.148727E+01 0.260925E-01 + ffm_dgemm : 0.288270E+00 0.505737E-02 + fmf_dgemm : 0.124498E+01 0.218418E-01 + m_diagonalize : 0.285678E-01 0.501189E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200806E+00 0.352292E-02 + local pseudopotentials : 0.634193E-03 0.111262E-04 + non-local pseudopotentials : 0.224622E+01 0.394074E-01 + hartree potentials : 0.866556E-02 0.152027E-03 + ion-ion interaction : 0.885464E+00 0.155345E-01 + structure factors : 0.695052E-01 0.121939E-02 + phase factors : 0.610352E-04 0.107079E-05 + masking and packing : 0.260454E+00 0.456937E-02 + queue fft : 0.255387E+01 0.448048E-01 + queue fft (serial) : 0.140415E+01 0.246342E-01 + queue fft (message passing): 0.942825E+00 0.165408E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.760 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495109 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067723E+03 -0.48509E-06 0.26871E-04 + 20 -0.2089067732E+03 -0.56553E-08 0.19551E-07 + 30 -0.2089067732E+03 -0.79920E-09 0.24688E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067732E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259330560E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596686174E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260692886E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009579189E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484011282E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454895846E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220330688E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193372349E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803163076E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477551628E+00 + + orbital energies: + 0.6142627E+00 ( 16.715eV) + 0.5948814E+00 ( 16.188eV) + 0.5784397E+00 ( 15.740eV) + 0.5674369E+00 ( 15.441eV) + 0.5562537E+00 ( 15.137eV) + 0.5354456E+00 ( 14.570eV) + 0.5244866E+00 ( 14.272eV) + 0.5206642E+00 ( 14.168eV) + 0.4952015E+00 ( 13.475eV) + 0.4877552E+00 ( 13.273eV) + 0.4718820E+00 ( 12.841eV) + 0.4570244E+00 ( 12.436eV) + 0.4537143E+00 ( 12.346eV) + 0.4338802E+00 ( 11.807eV) + 0.4292003E+00 ( 11.679eV) + 0.4156494E+00 ( 11.310eV) + 0.4108386E+00 ( 11.180eV) + 0.3994918E+00 ( 10.871eV) + 0.3840844E+00 ( 10.452eV) + 0.3589233E+00 ( 9.767eV) + 0.3569347E+00 ( 9.713eV) + 0.3375238E+00 ( 9.185eV) + 0.3278672E+00 ( 8.922eV) + 0.3162183E+00 ( 8.605eV) + 0.2974394E+00 ( 8.094eV) + 0.2974300E+00 ( 8.094eV) + 0.2831932E+00 ( 7.706eV) + 0.2783211E+00 ( 7.574eV) + 0.2528453E+00 ( 6.880eV) + 0.2270731E+00 ( 6.179eV) + 0.2056748E+00 ( 5.597eV) + 0.2019801E+00 ( 5.496eV) + 0.1883472E+00 ( 5.125eV) + 0.1727230E+00 ( 4.700eV) + 0.1587085E+00 ( 4.319eV) + 0.1358184E+00 ( 3.696eV) + -0.7309392E-01 ( -1.989eV) + -0.7754573E-01 ( -2.110eV) + -0.1292737E+00 ( -3.518eV) + -0.1512703E+00 ( -4.116eV) + -0.1520738E+00 ( -4.138eV) + -0.1760585E+00 ( -4.791eV) + -0.1819203E+00 ( -4.950eV) + -0.2467893E+00 ( -6.716eV) + -0.2515942E+00 ( -6.846eV) + -0.2812774E+00 ( -7.654eV) + -0.3035163E+00 ( -8.259eV) + -0.4065481E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067732E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304475E+01 + main loop : 0.895745E+01 + epilogue : 0.364690E-01 + total : 0.120387E+02 + cputime/step: 0.159954E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.693166E-01 0.123780E-02 + dot products : 0.180109E+01 0.321624E-01 + geodesic : 0.161510E+01 0.288412E-01 + ffm_dgemm : 0.300799E+00 0.537140E-02 + fmf_dgemm : 0.122621E+01 0.218967E-01 + m_diagonalize : 0.295212E-01 0.527165E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197498E+00 0.352676E-02 + local pseudopotentials : 0.608921E-03 0.108736E-04 + non-local pseudopotentials : 0.230760E+01 0.412071E-01 + hartree potentials : 0.883269E-02 0.157727E-03 + ion-ion interaction : 0.884801E+00 0.158000E-01 + structure factors : 0.729835E-01 0.130328E-02 + phase factors : 0.650883E-04 0.116229E-05 + masking and packing : 0.254071E+00 0.453697E-02 + queue fft : 0.255398E+01 0.456067E-01 + queue fft (serial) : 0.138569E+01 0.247445E-01 + queue fft (message passing): 0.950498E+00 0.169732E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995904366937 48.00000000000000 4.0956330629171589E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.840 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.120 gamma= 92.735 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493536 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006496E+03 -0.18920E-06 0.14026E-04 + 20 -0.2089006499E+03 -0.28873E-08 0.12828E-07 + 30 -0.2089006499E+03 -0.84354E-09 0.64593E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006499E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259308664E+02 ( 0.47069E+00/electron) + hartree energy : 0.4595656002E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260499494E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009612053E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483828645E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454624798E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211394365E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9191312004E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802902370E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477378994E+00 + + orbital energies: + 0.6143731E+00 ( 16.718eV) + 0.5947494E+00 ( 16.184eV) + 0.5786303E+00 ( 15.745eV) + 0.5675592E+00 ( 15.444eV) + 0.5562675E+00 ( 15.137eV) + 0.5354441E+00 ( 14.570eV) + 0.5245639E+00 ( 14.274eV) + 0.5206367E+00 ( 14.167eV) + 0.4953260E+00 ( 13.479eV) + 0.4877714E+00 ( 13.273eV) + 0.4718788E+00 ( 12.841eV) + 0.4569361E+00 ( 12.434eV) + 0.4537967E+00 ( 12.349eV) + 0.4339090E+00 ( 11.807eV) + 0.4292823E+00 ( 11.681eV) + 0.4155845E+00 ( 11.309eV) + 0.4108330E+00 ( 11.179eV) + 0.3994937E+00 ( 10.871eV) + 0.3840238E+00 ( 10.450eV) + 0.3589263E+00 ( 9.767eV) + 0.3568372E+00 ( 9.710eV) + 0.3375672E+00 ( 9.186eV) + 0.3278908E+00 ( 8.922eV) + 0.3161362E+00 ( 8.603eV) + 0.2974842E+00 ( 8.095eV) + 0.2974375E+00 ( 8.094eV) + 0.2831633E+00 ( 7.705eV) + 0.2783951E+00 ( 7.576eV) + 0.2528867E+00 ( 6.881eV) + 0.2272473E+00 ( 6.184eV) + 0.2057126E+00 ( 5.598eV) + 0.2019854E+00 ( 5.496eV) + 0.1883203E+00 ( 5.124eV) + 0.1726981E+00 ( 4.699eV) + 0.1585960E+00 ( 4.316eV) + 0.1357886E+00 ( 3.695eV) + -0.7314578E-01 ( -1.990eV) + -0.7759894E-01 ( -2.112eV) + -0.1293973E+00 ( -3.521eV) + -0.1513093E+00 ( -4.117eV) + -0.1521411E+00 ( -4.140eV) + -0.1760937E+00 ( -4.792eV) + -0.1819813E+00 ( -4.952eV) + -0.2468488E+00 ( -6.717eV) + -0.2516154E+00 ( -6.847eV) + -0.2813348E+00 ( -7.656eV) + -0.3035309E+00 ( -8.260eV) + -0.4065915E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006499E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306042E+01 + main loop : 0.872144E+01 + epilogue : 0.364029E-01 + total : 0.118183E+02 + cputime/step: 0.161508E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.680039E-01 0.125933E-02 + dot products : 0.172921E+01 0.320225E-01 + geodesic : 0.144252E+01 0.267134E-01 + ffm_dgemm : 0.284425E+00 0.526713E-02 + fmf_dgemm : 0.119506E+01 0.221308E-01 + m_diagonalize : 0.278084E-01 0.514971E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190507E+00 0.352791E-02 + local pseudopotentials : 0.594139E-03 0.110026E-04 + non-local pseudopotentials : 0.233264E+01 0.431971E-01 + hartree potentials : 0.886297E-02 0.164129E-03 + ion-ion interaction : 0.884931E+00 0.163876E-01 + structure factors : 0.730526E-01 0.135283E-02 + phase factors : 0.731945E-04 0.135545E-05 + masking and packing : 0.248364E+00 0.459933E-02 + queue fft : 0.250060E+01 0.463075E-01 + queue fft (serial) : 0.133371E+01 0.246983E-01 + queue fft (message passing): 0.952632E+00 0.176413E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:55 2011 <<< +warning: line search wanted E= -208.899575 found E= -208.896557 Flipped sign to alpha=-0.01 + + -------- + Step 152 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06209792 5.24420112 3.33541432 + 2 Si 14.0000 4.11549033 5.44313638 7.50720244 + 3 Si 14.0000 1.09444332 9.73299771 4.38005878 + 4 Si 14.0000 4.08314493 0.95433979 6.46255798 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79889015 7.61540793 8.96613536 + 7 Mg 12.0000 4.37869810 3.07192957 1.87648139 + 8 O 8.0000 1.00161936 8.18838578 1.87123191 + 9 O 8.0000 4.17596889 2.49895172 8.97138484 + 10 O 8.0000 3.57186652 6.66431146 4.34303404 + 11 O 8.0000 1.60572172 4.02302604 6.49958271 + 12 O 8.0000 1.60397649 4.40245652 0.47315206 + 13 O 8.0000 3.57361176 6.28488098 10.36946469 + 14 O 8.0000 1.71976912 1.35572978 2.72353373 + 15 O 8.0000 3.45781913 9.33160772 8.11908302 + 16 O 8.0000 4.50986608 10.30410513 3.95758156 + 17 O 8.0000 0.66772217 0.38323237 6.88503520 + 18 O 8.0000 -0.01927504 7.30364906 5.85517318 + 19 O 8.0000 5.19686329 3.38368844 4.98744358 + 20 H 1.0000 4.44253065 7.11879318 2.64151867 + 21 H 1.0000 0.73505759 3.56854432 8.20109808 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.760 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.760 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495109 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067728E+03 -0.22748E-06 0.14619E-04 + 20 -0.2089067732E+03 -0.30708E-08 0.15516E-07 + 30 -0.2089067732E+03 -0.91072E-09 0.69804E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067732E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259330823E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596686397E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260692889E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009579189E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484011274E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454895895E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220327304E+01 ( -0.87923E-01/electron) + V_Coul (planewave) : 0.9193372794E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803163039E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477551444E+00 + + orbital energies: + 0.6142629E+00 ( 16.715eV) + 0.5948811E+00 ( 16.188eV) + 0.5784395E+00 ( 15.740eV) + 0.5674368E+00 ( 15.441eV) + 0.5562539E+00 ( 15.137eV) + 0.5354455E+00 ( 14.570eV) + 0.5244867E+00 ( 14.272eV) + 0.5206641E+00 ( 14.168eV) + 0.4952016E+00 ( 13.475eV) + 0.4877553E+00 ( 13.273eV) + 0.4718822E+00 ( 12.841eV) + 0.4570244E+00 ( 12.436eV) + 0.4537140E+00 ( 12.346eV) + 0.4338802E+00 ( 11.807eV) + 0.4292004E+00 ( 11.679eV) + 0.4156490E+00 ( 11.310eV) + 0.4108385E+00 ( 11.180eV) + 0.3994917E+00 ( 10.871eV) + 0.3840843E+00 ( 10.452eV) + 0.3589237E+00 ( 9.767eV) + 0.3569345E+00 ( 9.713eV) + 0.3375238E+00 ( 9.185eV) + 0.3278674E+00 ( 8.922eV) + 0.3162179E+00 ( 8.605eV) + 0.2974394E+00 ( 8.094eV) + 0.2974300E+00 ( 8.094eV) + 0.2831935E+00 ( 7.706eV) + 0.2783212E+00 ( 7.574eV) + 0.2528452E+00 ( 6.880eV) + 0.2270731E+00 ( 6.179eV) + 0.2056749E+00 ( 5.597eV) + 0.2019802E+00 ( 5.496eV) + 0.1883474E+00 ( 5.125eV) + 0.1727236E+00 ( 4.700eV) + 0.1587088E+00 ( 4.319eV) + 0.1358187E+00 ( 3.696eV) + -0.7309413E-01 ( -1.989eV) + -0.7754583E-01 ( -2.110eV) + -0.1292740E+00 ( -3.518eV) + -0.1512704E+00 ( -4.116eV) + -0.1520740E+00 ( -4.138eV) + -0.1760583E+00 ( -4.791eV) + -0.1819200E+00 ( -4.950eV) + -0.2467896E+00 ( -6.716eV) + -0.2515940E+00 ( -6.846eV) + -0.2812774E+00 ( -7.654eV) + -0.3035161E+00 ( -8.259eV) + -0.4065477E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067732E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00070 -0.00520 0.00987 ) + 2 Si ( -0.00070 0.00520 -0.00987 ) + 3 Si ( 0.00231 0.00559 -0.00571 ) + 4 Si ( -0.00231 -0.00559 0.00571 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01090 0.00279 -0.00066 ) + 7 Mg ( 0.01090 -0.00279 0.00066 ) + 8 O ( 0.01639 0.00232 0.00581 ) + 9 O ( -0.01639 -0.00232 -0.00581 ) + 10 O ( 0.00785 -0.00129 0.00191 ) + 11 O ( -0.00785 0.00129 -0.00191 ) + 12 O ( 0.00220 -0.02059 -0.00760 ) + 13 O ( -0.00220 0.02059 0.00760 ) + 14 O ( 0.00328 -0.00262 0.02100 ) + 15 O ( -0.00328 0.00262 -0.02100 ) + 16 O ( -0.04077 -0.01995 0.02460 ) + 17 O ( 0.04077 0.01995 -0.02460 ) + 18 O ( 0.00824 0.00351 -0.01647 ) + 19 O ( -0.00824 -0.00351 0.01647 ) + 20 H ( 0.00353 0.01081 -0.00521 ) + 21 H ( -0.00353 -0.01081 0.00521 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981260E-01 + |F|/nion = 0.467267E-02 + max|Fatom|= 0.516285E-01 ( 2.655eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04688 0.03253 -0.03112 ) + ( 0.04772 0.02078 -0.02482 ) + ( -0.02592 -0.01950 0.07771 ) + =================================================== + |S| = 0.12100E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04119 + dE/db = 0.02047 + dE/dc = 0.08106 + dE/dalpha = 0.25847 + dE/dbeta = 0.21116 + dE/dgamma = -0.32730 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304184E+01 + main loop : 0.136550E+02 + epilogue : 0.367270E-01 + total : 0.167336E+02 + cputime/step: 0.257642E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.943675E-01 0.178052E-02 + dot products : 0.225037E+01 0.424599E-01 + geodesic : 0.153006E+01 0.288691E-01 + ffm_dgemm : 0.285570E+00 0.538811E-02 + fmf_dgemm : 0.115397E+01 0.217730E-01 + m_diagonalize : 0.279074E-01 0.526554E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186822E+00 0.352495E-02 + local pseudopotentials : 0.435400E-02 0.821509E-04 + non-local pseudopotentials : 0.291222E+01 0.549476E-01 + hartree potentials : 0.858784E-02 0.162035E-03 + ion-ion interaction : 0.183171E+01 0.345606E-01 + structure factors : 0.922573E-01 0.174070E-02 + phase factors : 0.648499E-04 0.122358E-05 + masking and packing : 0.268890E+00 0.507340E-02 + queue fft : 0.249248E+01 0.470279E-01 + queue fft (serial) : 0.131967E+01 0.248994E-01 + queue fft (message passing): 0.953151E+00 0.179840E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 152 -208.90677319 -7.5D-03 0.29780 0.10498 0.00023 0.00139 12416.3 + ok ok + + Forcing step in negative mode 1 eval=-2.2D+03 grad= 8.0D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.27 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975242927085 48.00000000000000 2.4757072915093659E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.318 0.890 > + a2=< -0.083 10.951 0.042 > + a3=< -1.293 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.617 b= 10.952 c= 10.043 + alpha= 89.679 beta= 89.661 gamma= 93.152 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62529613 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005185E+03 -0.28563E-04 0.22944E-02 + 20 -0.2089005715E+03 -0.41782E-06 0.22769E-05 + 30 -0.2089005723E+03 -0.97726E-08 0.29954E-07 + 40 -0.2089005724E+03 -0.78701E-09 0.29418E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005724E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259572142E+02 ( 0.47074E+00/electron) + hartree energy : 0.4602617674E+02 ( 0.95888E+00/electron) + exc-corr energy : -0.5261664328E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2008982082E+03 ( -0.95666E+01/ion) + + kinetic (planewave) : 0.1484259395E+03 ( 0.30922E+01/electron) + V_local (planewave) : -0.1456267501E+03 ( -0.30339E+01/electron) + V_nl (planewave) : -0.4211087021E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9205235347E+02 ( 0.19178E+01/electron) + V_xc. (planewave) : -0.6804473440E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8477643362E+00 + + orbital energies: + 0.6136882E+00 ( 16.699eV) + 0.5961091E+00 ( 16.221eV) + 0.5774661E+00 ( 15.714eV) + 0.5677631E+00 ( 15.450eV) + 0.5563806E+00 ( 15.140eV) + 0.5349518E+00 ( 14.557eV) + 0.5242615E+00 ( 14.266eV) + 0.5208572E+00 ( 14.173eV) + 0.4955480E+00 ( 13.485eV) + 0.4883293E+00 ( 13.288eV) + 0.4729299E+00 ( 12.869eV) + 0.4589116E+00 ( 12.488eV) + 0.4539859E+00 ( 12.354eV) + 0.4345972E+00 ( 11.826eV) + 0.4275611E+00 ( 11.635eV) + 0.4163459E+00 ( 11.329eV) + 0.4103321E+00 ( 11.166eV) + 0.3999642E+00 ( 10.884eV) + 0.3847076E+00 ( 10.469eV) + 0.3589698E+00 ( 9.768eV) + 0.3582416E+00 ( 9.748eV) + 0.3371435E+00 ( 9.174eV) + 0.3277429E+00 ( 8.918eV) + 0.3170273E+00 ( 8.627eV) + 0.2974709E+00 ( 8.095eV) + 0.2971095E+00 ( 8.085eV) + 0.2831894E+00 ( 7.706eV) + 0.2769513E+00 ( 7.536eV) + 0.2519296E+00 ( 6.855eV) + 0.2267703E+00 ( 6.171eV) + 0.2055698E+00 ( 5.594eV) + 0.2018262E+00 ( 5.492eV) + 0.1884477E+00 ( 5.128eV) + 0.1724322E+00 ( 4.692eV) + 0.1595575E+00 ( 4.342eV) + 0.1357214E+00 ( 3.693eV) + -0.7341747E-01 ( -1.998eV) + -0.7764148E-01 ( -2.113eV) + -0.1280020E+00 ( -3.483eV) + -0.1518103E+00 ( -4.131eV) + -0.1521847E+00 ( -4.141eV) + -0.1764167E+00 ( -4.801eV) + -0.1817563E+00 ( -4.946eV) + -0.2470283E+00 ( -6.722eV) + -0.2525487E+00 ( -6.872eV) + -0.2812295E+00 ( -7.653eV) + -0.3040911E+00 ( -8.275eV) + -0.4068040E+00 ( -11.070eV) + + Total PSPW energy : -0.2089005724E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305976E+01 + main loop : 0.136925E+02 + epilogue : 0.363021E-01 + total : 0.167885E+02 + cputime/step: 0.163005E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103204E+00 0.122862E-02 + dot products : 0.299114E+01 0.356088E-01 + geodesic : 0.229285E+01 0.272958E-01 + ffm_dgemm : 0.446235E+00 0.531232E-02 + fmf_dgemm : 0.181615E+01 0.216208E-01 + m_diagonalize : 0.426555E-01 0.507803E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296190E+00 0.352607E-02 + local pseudopotentials : 0.584841E-03 0.696239E-05 + non-local pseudopotentials : 0.386454E+01 0.460064E-01 + hartree potentials : 0.130100E-01 0.154881E-03 + ion-ion interaction : 0.117956E+01 0.140424E-01 + structure factors : 0.109440E+00 0.130286E-02 + phase factors : 0.638962E-04 0.760669E-06 + masking and packing : 0.395250E+00 0.470536E-02 + queue fft : 0.395530E+01 0.470869E-01 + queue fft (serial) : 0.207958E+01 0.247569E-01 + queue fft (message passing): 0.152544E+01 0.181600E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:28 2011 <<< + Line search: + step= 0.24 grad=-1.9D-02 hess= 1.8D-01 energy= -208.900572 mode=bracket + new step= 0.05 predicted energy= -208.907283 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995525054392 47.99999999999999 4.4749456080239725E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.282 0.853 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.001 gamma= 92.844 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501801 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968342E+03 -0.16766E-04 0.14375E-02 + 20 -0.2088968658E+03 -0.25254E-06 0.13834E-05 + 30 -0.2088968664E+03 -0.60408E-08 0.18337E-07 + 40 -0.2088968664E+03 -0.73204E-09 0.16615E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088968664E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259601091E+02 ( 0.47075E+00/electron) + hartree energy : 0.4597247810E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5260741168E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009452977E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483877001E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454950356E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4209299635E+01 ( -0.87694E-01/electron) + V_Coul (planewave) : 0.9194495620E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803231022E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477231543E+00 + + orbital energies: + 0.6141710E+00 ( 16.713eV) + 0.5952018E+00 ( 16.196eV) + 0.5781527E+00 ( 15.732eV) + 0.5673794E+00 ( 15.439eV) + 0.5563717E+00 ( 15.140eV) + 0.5359143E+00 ( 14.583eV) + 0.5247370E+00 ( 14.279eV) + 0.5208134E+00 ( 14.172eV) + 0.4953557E+00 ( 13.479eV) + 0.4877109E+00 ( 13.271eV) + 0.4720624E+00 ( 12.846eV) + 0.4574205E+00 ( 12.447eV) + 0.4538015E+00 ( 12.349eV) + 0.4340985E+00 ( 11.813eV) + 0.4288475E+00 ( 11.670eV) + 0.4158516E+00 ( 11.316eV) + 0.4107796E+00 ( 11.178eV) + 0.3996235E+00 ( 10.874eV) + 0.3841960E+00 ( 10.455eV) + 0.3590605E+00 ( 9.771eV) + 0.3572386E+00 ( 9.721eV) + 0.3376302E+00 ( 9.187eV) + 0.3277402E+00 ( 8.918eV) + 0.3164941E+00 ( 8.612eV) + 0.2975589E+00 ( 8.097eV) + 0.2974222E+00 ( 8.093eV) + 0.2832637E+00 ( 7.708eV) + 0.2779991E+00 ( 7.565eV) + 0.2525514E+00 ( 6.872eV) + 0.2270696E+00 ( 6.179eV) + 0.2055560E+00 ( 5.594eV) + 0.2020511E+00 ( 5.498eV) + 0.1883796E+00 ( 5.126eV) + 0.1727370E+00 ( 4.700eV) + 0.1588859E+00 ( 4.324eV) + 0.1358513E+00 ( 3.697eV) + -0.7322034E-01 ( -1.992eV) + -0.7763675E-01 ( -2.113eV) + -0.1290489E+00 ( -3.512eV) + -0.1514569E+00 ( -4.121eV) + -0.1521746E+00 ( -4.141eV) + -0.1761650E+00 ( -4.794eV) + -0.1819281E+00 ( -4.951eV) + -0.2468846E+00 ( -6.718eV) + -0.2518490E+00 ( -6.853eV) + -0.2813179E+00 ( -7.655eV) + -0.3036636E+00 ( -8.263eV) + -0.4066272E+00 ( -11.065eV) + + Total PSPW energy : -0.2088968664E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308968E+01 + main loop : 0.126369E+02 + epilogue : 0.383179E-01 + total : 0.157649E+02 + cputime/step: 0.156012E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.988858E-01 0.122081E-02 + dot products : 0.254735E+01 0.314488E-01 + geodesic : 0.219621E+01 0.271137E-01 + ffm_dgemm : 0.430004E+00 0.530869E-02 + fmf_dgemm : 0.177337E+01 0.218934E-01 + m_diagonalize : 0.414717E-01 0.511997E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285543E+00 0.352523E-02 + local pseudopotentials : 0.653982E-03 0.807385E-05 + non-local pseudopotentials : 0.336326E+01 0.415217E-01 + hartree potentials : 0.121586E-01 0.150107E-03 + ion-ion interaction : 0.117979E+01 0.145653E-01 + structure factors : 0.100883E+00 0.124547E-02 + phase factors : 0.619888E-04 0.765294E-06 + masking and packing : 0.363525E+00 0.448796E-02 + queue fft : 0.369299E+01 0.455924E-01 + queue fft (serial) : 0.199698E+01 0.246540E-01 + queue fft (message passing): 0.138615E+01 0.171129E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995847272351 47.99999999999999 4.1527276486874598E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.781 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993799E+03 -0.98156E-06 0.63621E-04 + 20 -0.2088993818E+03 -0.13302E-07 0.71909E-07 + 30 -0.2088993818E+03 -0.99816E-09 0.73429E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993818E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259504933E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596408099E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260607534E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009547784E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483858819E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454772769E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211214065E+01 ( -0.87734E-01/electron) + V_Coul (planewave) : 0.9192816199E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803050360E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477277687E+00 + + orbital energies: + 0.6142817E+00 ( 16.716eV) + 0.5950142E+00 ( 16.191eV) + 0.5783115E+00 ( 15.737eV) + 0.5674839E+00 ( 15.442eV) + 0.5563911E+00 ( 15.140eV) + 0.5358671E+00 ( 14.582eV) + 0.5246136E+00 ( 14.276eV) + 0.5207385E+00 ( 14.170eV) + 0.4952530E+00 ( 13.477eV) + 0.4876633E+00 ( 13.270eV) + 0.4718300E+00 ( 12.839eV) + 0.4571026E+00 ( 12.438eV) + 0.4537556E+00 ( 12.347eV) + 0.4339581E+00 ( 11.809eV) + 0.4290232E+00 ( 11.674eV) + 0.4157545E+00 ( 11.313eV) + 0.4108842E+00 ( 11.181eV) + 0.3994904E+00 ( 10.871eV) + 0.3841118E+00 ( 10.452eV) + 0.3589661E+00 ( 9.768eV) + 0.3570148E+00 ( 9.715eV) + 0.3375840E+00 ( 9.186eV) + 0.3278264E+00 ( 8.921eV) + 0.3163468E+00 ( 8.608eV) + 0.2976190E+00 ( 8.099eV) + 0.2974554E+00 ( 8.094eV) + 0.2832773E+00 ( 7.708eV) + 0.2781905E+00 ( 7.570eV) + 0.2527272E+00 ( 6.877eV) + 0.2270664E+00 ( 6.179eV) + 0.2056612E+00 ( 5.596eV) + 0.2020467E+00 ( 5.498eV) + 0.1884172E+00 ( 5.127eV) + 0.1727174E+00 ( 4.700eV) + 0.1588265E+00 ( 4.322eV) + 0.1358720E+00 ( 3.697eV) + -0.7317318E-01 ( -1.991eV) + -0.7761973E-01 ( -2.112eV) + -0.1292618E+00 ( -3.517eV) + -0.1513624E+00 ( -4.119eV) + -0.1521440E+00 ( -4.140eV) + -0.1760989E+00 ( -4.792eV) + -0.1819408E+00 ( -4.951eV) + -0.2468573E+00 ( -6.717eV) + -0.2517047E+00 ( -6.849eV) + -0.2813165E+00 ( -7.655eV) + -0.3035637E+00 ( -8.260eV) + -0.4065756E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993818E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306715E+01 + main loop : 0.100392E+02 + epilogue : 0.362120E-01 + total : 0.131425E+02 + cputime/step: 0.167320E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.756197E-01 0.126033E-02 + dot products : 0.217604E+01 0.362673E-01 + geodesic : 0.174595E+01 0.290992E-01 + ffm_dgemm : 0.339458E+00 0.565763E-02 + fmf_dgemm : 0.139804E+01 0.233006E-01 + m_diagonalize : 0.324597E-01 0.540996E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211510E+00 0.352517E-02 + local pseudopotentials : 0.619888E-03 0.103315E-04 + non-local pseudopotentials : 0.280247E+01 0.467078E-01 + hartree potentials : 0.998735E-02 0.166456E-03 + ion-ion interaction : 0.884719E+00 0.147453E-01 + structure factors : 0.801671E-01 0.133612E-02 + phase factors : 0.789165E-04 0.131528E-05 + masking and packing : 0.281799E+00 0.469666E-02 + queue fft : 0.282041E+01 0.470069E-01 + queue fft (serial) : 0.148664E+01 0.247774E-01 + queue fft (message passing): 0.108831E+01 0.181385E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995889104046 48.00000000000000 4.1108959543123547E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.270 0.840 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.118 gamma= 92.738 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493501 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006803E+03 -0.75930E-06 0.44661E-04 + 20 -0.2089006817E+03 -0.96685E-08 0.45032E-07 + 30 -0.2089006817E+03 -0.93264E-09 0.49143E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006817E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259344758E+02 ( 0.47070E+00/electron) + hartree energy : 0.4595715203E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260512943E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009610497E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483835239E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454636521E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211526449E+01 ( -0.87740E-01/electron) + V_Coul (planewave) : 0.9191430407E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802920184E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477361436E+00 + + orbital energies: + 0.6143764E+00 ( 16.718eV) + 0.5947629E+00 ( 16.184eV) + 0.5786268E+00 ( 15.745eV) + 0.5675637E+00 ( 15.444eV) + 0.5562739E+00 ( 15.137eV) + 0.5354400E+00 ( 14.570eV) + 0.5245671E+00 ( 14.274eV) + 0.5206409E+00 ( 14.167eV) + 0.4953359E+00 ( 13.479eV) + 0.4877807E+00 ( 13.273eV) + 0.4718874E+00 ( 12.841eV) + 0.4569487E+00 ( 12.434eV) + 0.4537972E+00 ( 12.349eV) + 0.4339167E+00 ( 11.808eV) + 0.4292772E+00 ( 11.681eV) + 0.4155950E+00 ( 11.309eV) + 0.4108326E+00 ( 11.179eV) + 0.3995016E+00 ( 10.871eV) + 0.3840291E+00 ( 10.450eV) + 0.3589318E+00 ( 9.767eV) + 0.3568500E+00 ( 9.710eV) + 0.3375671E+00 ( 9.186eV) + 0.3278975E+00 ( 8.923eV) + 0.3161408E+00 ( 8.603eV) + 0.2974877E+00 ( 8.095eV) + 0.2974366E+00 ( 8.094eV) + 0.2831662E+00 ( 7.705eV) + 0.2783895E+00 ( 7.575eV) + 0.2528849E+00 ( 6.881eV) + 0.2272504E+00 ( 6.184eV) + 0.2057148E+00 ( 5.598eV) + 0.2019871E+00 ( 5.496eV) + 0.1883217E+00 ( 5.125eV) + 0.1727004E+00 ( 4.699eV) + 0.1586046E+00 ( 4.316eV) + 0.1357908E+00 ( 3.695eV) + -0.7314386E-01 ( -1.990eV) + -0.7759759E-01 ( -2.112eV) + -0.1293846E+00 ( -3.521eV) + -0.1513076E+00 ( -4.117eV) + -0.1521362E+00 ( -4.140eV) + -0.1760901E+00 ( -4.792eV) + -0.1819747E+00 ( -4.952eV) + -0.2468488E+00 ( -6.717eV) + -0.2516160E+00 ( -6.847eV) + -0.2813305E+00 ( -7.655eV) + -0.3035323E+00 ( -8.260eV) + -0.4065894E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006817E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305766E+01 + main loop : 0.101078E+02 + epilogue : 0.390260E-01 + total : 0.132045E+02 + cputime/step: 0.168464E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.753169E-01 0.125528E-02 + dot products : 0.217311E+01 0.362186E-01 + geodesic : 0.171995E+01 0.286658E-01 + ffm_dgemm : 0.333785E+00 0.556308E-02 + fmf_dgemm : 0.137944E+01 0.229907E-01 + m_diagonalize : 0.311885E-01 0.519808E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211584E+00 0.352641E-02 + local pseudopotentials : 0.582933E-03 0.971556E-05 + non-local pseudopotentials : 0.281053E+01 0.468421E-01 + hartree potentials : 0.958896E-02 0.159816E-03 + ion-ion interaction : 0.884667E+00 0.147445E-01 + structure factors : 0.797927E-01 0.132988E-02 + phase factors : 0.672340E-04 0.112057E-05 + masking and packing : 0.286381E+00 0.477301E-02 + queue fft : 0.286151E+01 0.476919E-01 + queue fft (serial) : 0.149336E+01 0.248893E-01 + queue fft (message passing): 0.111841E+01 0.186402E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995441990282 47.99999999999999 4.5580097179254153E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.781 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993857E+03 -0.74211E-06 0.41811E-04 + 20 -0.2088993871E+03 -0.89717E-08 0.43057E-07 + 30 -0.2088993871E+03 -0.83490E-09 0.42967E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993871E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259508771E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596342306E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260603450E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009554660E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483857222E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454758997E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211132101E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9192684612E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803044879E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477273462E+00 + + orbital energies: + 0.6142849E+00 ( 16.716eV) + 0.5950018E+00 ( 16.191eV) + 0.5783157E+00 ( 15.737eV) + 0.5674769E+00 ( 15.442eV) + 0.5563834E+00 ( 15.140eV) + 0.5358678E+00 ( 14.582eV) + 0.5246156E+00 ( 14.276eV) + 0.5207474E+00 ( 14.170eV) + 0.4952500E+00 ( 13.477eV) + 0.4876605E+00 ( 13.270eV) + 0.4718377E+00 ( 12.839eV) + 0.4570907E+00 ( 12.438eV) + 0.4537536E+00 ( 12.347eV) + 0.4339646E+00 ( 11.809eV) + 0.4290255E+00 ( 11.674eV) + 0.4157479E+00 ( 11.313eV) + 0.4108843E+00 ( 11.181eV) + 0.3994937E+00 ( 10.871eV) + 0.3841109E+00 ( 10.452eV) + 0.3589697E+00 ( 9.768eV) + 0.3570069E+00 ( 9.715eV) + 0.3375900E+00 ( 9.186eV) + 0.3278218E+00 ( 8.921eV) + 0.3163468E+00 ( 8.608eV) + 0.2976200E+00 ( 8.099eV) + 0.2974561E+00 ( 8.094eV) + 0.2832827E+00 ( 7.709eV) + 0.2782013E+00 ( 7.570eV) + 0.2527300E+00 ( 6.877eV) + 0.2270678E+00 ( 6.179eV) + 0.2056638E+00 ( 5.596eV) + 0.2020463E+00 ( 5.498eV) + 0.1884233E+00 ( 5.127eV) + 0.1727244E+00 ( 4.700eV) + 0.1588103E+00 ( 4.321eV) + 0.1358761E+00 ( 3.697eV) + -0.7317313E-01 ( -1.991eV) + -0.7761562E-01 ( -2.112eV) + -0.1292729E+00 ( -3.518eV) + -0.1513690E+00 ( -4.119eV) + -0.1521424E+00 ( -4.140eV) + -0.1760944E+00 ( -4.792eV) + -0.1819347E+00 ( -4.951eV) + -0.2468546E+00 ( -6.717eV) + -0.2517024E+00 ( -6.849eV) + -0.2813194E+00 ( -7.655eV) + -0.3035519E+00 ( -8.260eV) + -0.4065756E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993871E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306387E+01 + main loop : 0.980389E+01 + epilogue : 0.368550E-01 + total : 0.129046E+02 + cputime/step: 0.163398E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.750332E-01 0.125055E-02 + dot products : 0.202541E+01 0.337569E-01 + geodesic : 0.165463E+01 0.275771E-01 + ffm_dgemm : 0.328395E+00 0.547325E-02 + fmf_dgemm : 0.136437E+01 0.227395E-01 + m_diagonalize : 0.316212E-01 0.527020E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211481E+00 0.352468E-02 + local pseudopotentials : 0.595093E-03 0.991821E-05 + non-local pseudopotentials : 0.268062E+01 0.446770E-01 + hartree potentials : 0.959849E-02 0.159975E-03 + ion-ion interaction : 0.884932E+00 0.147489E-01 + structure factors : 0.780480E-01 0.130080E-02 + phase factors : 0.658035E-04 0.109673E-05 + masking and packing : 0.280295E+00 0.467158E-02 + queue fft : 0.281518E+01 0.469197E-01 + queue fft (serial) : 0.148725E+01 0.247876E-01 + queue fft (message passing): 0.108444E+01 0.180739E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:24 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.781 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993974E+03 -0.61013E-08 0.16151E-05 + 20 -0.2088993974E+03 -0.97671E-09 0.18614E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993974E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259514632E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596208954E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260594750E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009568396E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483853760E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454731128E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210963027E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9192417909E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803033299E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477265960E+00 + + orbital energies: + 0.6142907E+00 ( 16.716eV) + 0.5949764E+00 ( 16.190eV) + 0.5783242E+00 ( 15.737eV) + 0.5674616E+00 ( 15.442eV) + 0.5563674E+00 ( 15.140eV) + 0.5358691E+00 ( 14.582eV) + 0.5246192E+00 ( 14.276eV) + 0.5207655E+00 ( 14.171eV) + 0.4952440E+00 ( 13.476eV) + 0.4876547E+00 ( 13.270eV) + 0.4718525E+00 ( 12.840eV) + 0.4570659E+00 ( 12.437eV) + 0.4537498E+00 ( 12.347eV) + 0.4339774E+00 ( 11.809eV) + 0.4290298E+00 ( 11.675eV) + 0.4157352E+00 ( 11.313eV) + 0.4108847E+00 ( 11.181eV) + 0.3995006E+00 ( 10.871eV) + 0.3841091E+00 ( 10.452eV) + 0.3589765E+00 ( 9.768eV) + 0.3569911E+00 ( 9.714eV) + 0.3376019E+00 ( 9.187eV) + 0.3278125E+00 ( 8.920eV) + 0.3163470E+00 ( 8.608eV) + 0.2976225E+00 ( 8.099eV) + 0.2974567E+00 ( 8.094eV) + 0.2832928E+00 ( 7.709eV) + 0.2782228E+00 ( 7.571eV) + 0.2527354E+00 ( 6.877eV) + 0.2270705E+00 ( 6.179eV) + 0.2056688E+00 ( 5.597eV) + 0.2020460E+00 ( 5.498eV) + 0.1884350E+00 ( 5.128eV) + 0.1727374E+00 ( 4.700eV) + 0.1587772E+00 ( 4.321eV) + 0.1358837E+00 ( 3.698eV) + -0.7317334E-01 ( -1.991eV) + -0.7760692E-01 ( -2.112eV) + -0.1292955E+00 ( -3.518eV) + -0.1513818E+00 ( -4.119eV) + -0.1521384E+00 ( -4.140eV) + -0.1760865E+00 ( -4.792eV) + -0.1819228E+00 ( -4.950eV) + -0.2468496E+00 ( -6.717eV) + -0.2516981E+00 ( -6.849eV) + -0.2813247E+00 ( -7.655eV) + -0.3035283E+00 ( -8.259eV) + -0.4065765E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993974E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223407E+00 + main loop : 0.519761E+01 + epilogue : 0.381300E-01 + total : 0.545915E+01 + cputime/step: 0.157503E+00 ( 33 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.415239E-01 0.125830E-02 + dot products : 0.988201E+00 0.299455E-01 + geodesic : 0.868498E+00 0.263181E-01 + ffm_dgemm : 0.169431E+00 0.513426E-02 + fmf_dgemm : 0.691157E+00 0.209441E-01 + m_diagonalize : 0.167487E-01 0.507535E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116359E+00 0.352604E-02 + local pseudopotentials : 0.610828E-03 0.185100E-04 + non-local pseudopotentials : 0.133451E+01 0.404398E-01 + hartree potentials : 0.488544E-02 0.148043E-03 + ion-ion interaction : 0.589819E+00 0.178733E-01 + structure factors : 0.449891E-01 0.136331E-02 + phase factors : 0.677109E-04 0.205184E-05 + masking and packing : 0.150583E+00 0.456312E-02 + queue fft : 0.147577E+01 0.447203E-01 + queue fft (serial) : 0.810354E+00 0.245562E-01 + queue fft (message passing): 0.544055E+00 0.164865E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:29 2011 <<< +warning: line search wanted E= -208.907283 found E= -208.896866 Giving up search, set alpha= 0.01 + + -------- + Step 153 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208317 5.24387300 3.33577290 + 2 Si 14.0000 4.11537455 5.44225006 7.50814795 + 3 Si 14.0000 1.09445502 9.73267478 4.38037765 + 4 Si 14.0000 4.08300269 0.95344829 6.46354320 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887919 7.61503965 8.96653138 + 7 Mg 12.0000 4.37857852 3.07108342 1.87738947 + 8 O 8.0000 1.00152658 8.18797747 1.87158960 + 9 O 8.0000 4.17593113 2.49814559 8.97233125 + 10 O 8.0000 3.57184507 6.66362661 4.34373239 + 11 O 8.0000 1.60561264 4.02249645 6.50018846 + 12 O 8.0000 1.60406316 4.40224495 0.47338483 + 13 O 8.0000 3.57339455 6.28387812 10.37053602 + 14 O 8.0000 1.71970237 1.35538659 2.72399196 + 15 O 8.0000 3.45775534 9.33073647 8.11992889 + 16 O 8.0000 4.50962199 10.30307020 3.95862454 + 17 O 8.0000 0.66783572 0.38305287 6.88529631 + 18 O 8.0000 -0.01918193 7.30357275 5.85524457 + 19 O 8.0000 5.19663964 3.38255032 4.98867628 + 20 H 1.0000 4.44228116 7.11785186 2.64230129 + 21 H 1.0000 0.73517655 3.56827120 8.20161955 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.083 gamma= 92.770 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.083 gamma= 92.770 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495922 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992427E+03 -0.22347E-07 0.29838E-05 + 20 -0.2088992428E+03 -0.27660E-09 0.15227E-08 + 30 -0.2088992428E+03 -0.17745E-09 0.98816E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992428E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259500333E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596221483E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260575778E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009563499E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483844081E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454728446E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210913380E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192442966E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803007641E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477265663E+00 + + orbital energies: + 0.6142904E+00 ( 16.716eV) + 0.5949823E+00 ( 16.190eV) + 0.5783287E+00 ( 15.737eV) + 0.5674692E+00 ( 15.442eV) + 0.5563925E+00 ( 15.140eV) + 0.5358992E+00 ( 14.583eV) + 0.5246235E+00 ( 14.276eV) + 0.5207396E+00 ( 14.170eV) + 0.4952364E+00 ( 13.476eV) + 0.4876442E+00 ( 13.270eV) + 0.4718119E+00 ( 12.839eV) + 0.4570603E+00 ( 12.437eV) + 0.4537500E+00 ( 12.347eV) + 0.4339392E+00 ( 11.808eV) + 0.4290588E+00 ( 11.675eV) + 0.4157426E+00 ( 11.313eV) + 0.4109031E+00 ( 11.181eV) + 0.3994713E+00 ( 10.870eV) + 0.3840931E+00 ( 10.452eV) + 0.3589642E+00 ( 9.768eV) + 0.3569823E+00 ( 9.714eV) + 0.3375969E+00 ( 9.187eV) + 0.3278300E+00 ( 8.921eV) + 0.3163290E+00 ( 8.608eV) + 0.2976371E+00 ( 8.099eV) + 0.2974521E+00 ( 8.094eV) + 0.2832767E+00 ( 7.708eV) + 0.2782256E+00 ( 7.571eV) + 0.2527519E+00 ( 6.878eV) + 0.2270735E+00 ( 6.179eV) + 0.2056584E+00 ( 5.596eV) + 0.2020544E+00 ( 5.498eV) + 0.1884208E+00 ( 5.127eV) + 0.1727268E+00 ( 4.700eV) + 0.1588075E+00 ( 4.321eV) + 0.1358780E+00 ( 3.697eV) + -0.7316504E-01 ( -1.991eV) + -0.7762040E-01 ( -2.112eV) + -0.1292981E+00 ( -3.518eV) + -0.1513503E+00 ( -4.118eV) + -0.1521456E+00 ( -4.140eV) + -0.1760931E+00 ( -4.792eV) + -0.1819486E+00 ( -4.951eV) + -0.2468525E+00 ( -6.717eV) + -0.2516813E+00 ( -6.849eV) + -0.2813210E+00 ( -7.655eV) + -0.3035524E+00 ( -8.260eV) + -0.4065716E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992428E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00082 -0.00508 0.00977 ) + 2 Si ( -0.00082 0.00508 -0.00977 ) + 3 Si ( 0.00388 0.00646 -0.00640 ) + 4 Si ( -0.00388 -0.00646 0.00640 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00263 -0.00071 ) + 7 Mg ( 0.01101 -0.00263 0.00071 ) + 8 O ( 0.01087 -0.00077 0.00849 ) + 9 O ( -0.01087 0.00077 -0.00849 ) + 10 O ( 0.01450 0.00219 -0.00128 ) + 11 O ( -0.01450 -0.00219 0.00128 ) + 12 O ( 0.01044 -0.01599 -0.01156 ) + 13 O ( -0.01044 0.01599 0.01156 ) + 14 O ( 0.00273 -0.00318 0.02126 ) + 15 O ( -0.00273 0.00318 -0.02126 ) + 16 O ( -0.04230 -0.02059 0.02530 ) + 17 O ( 0.04230 0.02059 -0.02530 ) + 18 O ( 0.01141 0.00538 -0.01792 ) + 19 O ( -0.01141 -0.00538 0.01792 ) + 20 H ( 0.00325 0.01061 -0.00500 ) + 21 H ( -0.00325 -0.01061 0.00500 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102034E+00 + |F|/nion = 0.485878E-02 + max|Fatom|= 0.534204E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04791 0.03293 -0.03154 ) + ( 0.04825 0.02064 -0.02526 ) + ( -0.02648 -0.01987 0.07739 ) + =================================================== + |S| = 0.12187E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04210 + dE/db = 0.02032 + dE/dc = 0.08080 + dE/dalpha = 0.26311 + dE/dbeta = 0.21574 + dE/dgamma = -0.33116 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304860E+01 + main loop : 0.130144E+02 + epilogue : 0.363879E-01 + total : 0.160994E+02 + cputime/step: 0.255184E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.911384E-01 0.178703E-02 + dot products : 0.194134E+01 0.380656E-01 + geodesic : 0.144935E+01 0.284186E-01 + ffm_dgemm : 0.258101E+00 0.506080E-02 + fmf_dgemm : 0.109595E+01 0.214893E-01 + m_diagonalize : 0.254583E-01 0.499183E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180075E+00 0.353088E-02 + local pseudopotentials : 0.451779E-02 0.885842E-04 + non-local pseudopotentials : 0.259347E+01 0.508524E-01 + hartree potentials : 0.837064E-02 0.164130E-03 + ion-ion interaction : 0.183217E+01 0.359250E-01 + structure factors : 0.883551E-01 0.173245E-02 + phase factors : 0.782013E-04 0.153336E-05 + masking and packing : 0.245744E+00 0.481851E-02 + queue fft : 0.234961E+01 0.460708E-01 + queue fft (serial) : 0.126076E+01 0.247207E-01 + queue fft (message passing): 0.889307E+00 0.174374E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:45 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 153 -208.89924277 7.5D-03 0.30670 0.10819 0.00021 0.00127 12509.7 + ok ok + + Forcing step in negative mode 1 eval=-2.5D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.24 + Restricting overall step due to uphill motion. alpha= 0.12 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991601729906 48.00000000000000 8.3982700942897281E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.297 0.872 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.617 b= 10.953 c= 10.043 + alpha= 89.690 beta= 89.827 gamma= 92.973 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516517 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967288E+03 -0.82214E-05 0.62011E-03 + 20 -0.2088967437E+03 -0.11513E-06 0.64158E-06 + 30 -0.2088967440E+03 -0.25902E-08 0.74431E-08 + 40 -0.2088967440E+03 -0.73770E-09 0.42070E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967440E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259114949E+02 ( 0.47065E+00/electron) + hartree energy : 0.4599136671E+02 ( 0.95815E+00/electron) + exc-corr energy : -0.5261026821E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009224502E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1483963299E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1455437331E+03 ( -0.30322E+01/electron) + V_nl (planewave) : -0.4207989123E+01 ( -0.87666E-01/electron) + V_Coul (planewave) : 0.9198273342E+02 ( 0.19163E+01/electron) + V_xc. (planewave) : -0.6803619162E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8477647695E+00 + + orbital energies: + 0.6139640E+00 ( 16.707eV) + 0.5955115E+00 ( 16.205eV) + 0.5779811E+00 ( 15.728eV) + 0.5675984E+00 ( 15.445eV) + 0.5562419E+00 ( 15.136eV) + 0.5354458E+00 ( 14.570eV) + 0.5245516E+00 ( 14.274eV) + 0.5207173E+00 ( 14.170eV) + 0.4954517E+00 ( 13.482eV) + 0.4878751E+00 ( 13.276eV) + 0.4723174E+00 ( 12.853eV) + 0.4579131E+00 ( 12.461eV) + 0.4538620E+00 ( 12.350eV) + 0.4342880E+00 ( 11.818eV) + 0.4283320E+00 ( 11.656eV) + 0.4158994E+00 ( 11.317eV) + 0.4104657E+00 ( 11.169eV) + 0.3997889E+00 ( 10.879eV) + 0.3844273E+00 ( 10.461eV) + 0.3590441E+00 ( 9.770eV) + 0.3575525E+00 ( 9.730eV) + 0.3374568E+00 ( 9.183eV) + 0.3275585E+00 ( 8.913eV) + 0.3168282E+00 ( 8.621eV) + 0.2974156E+00 ( 8.093eV) + 0.2972674E+00 ( 8.089eV) + 0.2832265E+00 ( 7.707eV) + 0.2775141E+00 ( 7.552eV) + 0.2521508E+00 ( 6.861eV) + 0.2268900E+00 ( 6.174eV) + 0.2056009E+00 ( 5.595eV) + 0.2019154E+00 ( 5.494eV) + 0.1882963E+00 ( 5.124eV) + 0.1725353E+00 ( 4.695eV) + 0.1590722E+00 ( 4.329eV) + 0.1357193E+00 ( 3.693eV) + -0.7338466E-01 ( -1.997eV) + -0.7766457E-01 ( -2.113eV) + -0.1286670E+00 ( -3.501eV) + -0.1516944E+00 ( -4.128eV) + -0.1522561E+00 ( -4.143eV) + -0.1763551E+00 ( -4.799eV) + -0.1819232E+00 ( -4.950eV) + -0.2469800E+00 ( -6.721eV) + -0.2522456E+00 ( -6.864eV) + -0.2813342E+00 ( -7.656eV) + -0.3038497E+00 ( -8.268eV) + -0.4067463E+00 ( -11.068eV) + + Total PSPW energy : -0.2088967440E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306425E+01 + main loop : 0.118256E+02 + epilogue : 0.368721E-01 + total : 0.149267E+02 + cputime/step: 0.157675E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.914273E-01 0.121903E-02 + dot products : 0.228631E+01 0.304841E-01 + geodesic : 0.214072E+01 0.285429E-01 + ffm_dgemm : 0.398060E+00 0.530747E-02 + fmf_dgemm : 0.172015E+01 0.229353E-01 + m_diagonalize : 0.389385E-01 0.519180E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264388E+00 0.352517E-02 + local pseudopotentials : 0.603199E-03 0.804265E-05 + non-local pseudopotentials : 0.307277E+01 0.409703E-01 + hartree potentials : 0.119998E-01 0.159998E-03 + ion-ion interaction : 0.118112E+01 0.157483E-01 + structure factors : 0.945220E-01 0.126029E-02 + phase factors : 0.669956E-04 0.893275E-06 + masking and packing : 0.342024E+00 0.456032E-02 + queue fft : 0.339655E+01 0.452873E-01 + queue fft (serial) : 0.184857E+01 0.246476E-01 + queue fft (message passing): 0.126748E+01 0.168997E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:00 2011 <<< + Line search: + step= 0.12 grad=-2.3D-02 hess= 3.7D-01 energy= -208.896744 mode=bracket + new step= 0.03 predicted energy= -208.899598 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.851 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.016 gamma= 92.823 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966114E+03 -0.41975E-05 0.34761E-03 + 20 -0.2088966192E+03 -0.61066E-07 0.33612E-06 + 30 -0.2088966193E+03 -0.13936E-08 0.40212E-08 + 40 -0.2088966193E+03 -0.60803E-09 0.14609E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966193E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259445459E+02 ( 0.47072E+00/electron) + hartree energy : 0.4596810434E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260658425E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009475930E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483836891E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454857592E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4208476422E+01 ( -0.87677E-01/electron) + V_Coul (planewave) : 0.9193620868E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803120764E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477295266E+00 + + orbital energies: + 0.6141629E+00 ( 16.712eV) + 0.5951149E+00 ( 16.194eV) + 0.5781822E+00 ( 15.733eV) + 0.5673477E+00 ( 15.438eV) + 0.5563458E+00 ( 15.139eV) + 0.5359613E+00 ( 14.584eV) + 0.5247277E+00 ( 14.279eV) + 0.5207995E+00 ( 14.172eV) + 0.4952993E+00 ( 13.478eV) + 0.4876578E+00 ( 13.270eV) + 0.4720076E+00 ( 12.844eV) + 0.4573295E+00 ( 12.445eV) + 0.4537932E+00 ( 12.348eV) + 0.4340506E+00 ( 11.811eV) + 0.4288993E+00 ( 11.671eV) + 0.4157996E+00 ( 11.315eV) + 0.4107971E+00 ( 11.178eV) + 0.3995743E+00 ( 10.873eV) + 0.3841565E+00 ( 10.454eV) + 0.3590365E+00 ( 9.770eV) + 0.3571554E+00 ( 9.719eV) + 0.3376426E+00 ( 9.188eV) + 0.3277170E+00 ( 8.918eV) + 0.3164601E+00 ( 8.611eV) + 0.2975777E+00 ( 8.098eV) + 0.2974037E+00 ( 8.093eV) + 0.2832519E+00 ( 7.708eV) + 0.2780539E+00 ( 7.566eV) + 0.2525796E+00 ( 6.873eV) + 0.2270635E+00 ( 6.179eV) + 0.2055421E+00 ( 5.593eV) + 0.2020512E+00 ( 5.498eV) + 0.1883767E+00 ( 5.126eV) + 0.1727365E+00 ( 4.700eV) + 0.1588366E+00 ( 4.322eV) + 0.1358484E+00 ( 3.697eV) + -0.7322119E-01 ( -1.992eV) + -0.7764212E-01 ( -2.113eV) + -0.1291343E+00 ( -3.514eV) + -0.1514549E+00 ( -4.121eV) + -0.1521959E+00 ( -4.141eV) + -0.1761770E+00 ( -4.794eV) + -0.1819610E+00 ( -4.951eV) + -0.2468807E+00 ( -6.718eV) + -0.2518274E+00 ( -6.853eV) + -0.2813394E+00 ( -7.656eV) + -0.3036467E+00 ( -8.263eV) + -0.4066326E+00 ( -11.065eV) + + Total PSPW energy : -0.2088966193E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304804E+01 + main loop : 0.121795E+02 + epilogue : 0.385680E-01 + total : 0.152661E+02 + cputime/step: 0.160257E+00 ( 76 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.944173E-01 0.124233E-02 + dot products : 0.248606E+01 0.327113E-01 + geodesic : 0.218074E+01 0.286939E-01 + ffm_dgemm : 0.393477E+00 0.517733E-02 + fmf_dgemm : 0.164571E+01 0.216541E-01 + m_diagonalize : 0.381749E-01 0.502301E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.268263E+00 0.352977E-02 + local pseudopotentials : 0.586033E-03 0.771096E-05 + non-local pseudopotentials : 0.324688E+01 0.427221E-01 + hartree potentials : 0.120726E-01 0.158850E-03 + ion-ion interaction : 0.118029E+01 0.155302E-01 + structure factors : 0.988712E-01 0.130094E-02 + phase factors : 0.760555E-04 0.100073E-05 + masking and packing : 0.339185E+00 0.446295E-02 + queue fft : 0.347133E+01 0.456755E-01 + queue fft (serial) : 0.187484E+01 0.246690E-01 + queue fft (message passing): 0.130103E+01 0.171188E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995858070208 47.99999999999999 4.1419297915012976E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.066 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497180 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943953E+03 -0.28443E-06 0.24081E-04 + 20 -0.2088943958E+03 -0.43122E-08 0.21085E-07 + 30 -0.2088943959E+03 -0.92309E-09 0.13014E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943959E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259544741E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595980195E+02 ( 0.95750E+00/electron) + exc-corr energy : -0.5260514371E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009541662E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483729340E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454642679E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203553978E+01 ( -0.87574E-01/electron) + V_Coul (planewave) : 0.9191960390E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802926863E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477117976E+00 + + orbital energies: + 0.6141846E+00 ( 16.713eV) + 0.5949601E+00 ( 16.190eV) + 0.5782620E+00 ( 15.735eV) + 0.5675282E+00 ( 15.443eV) + 0.5563785E+00 ( 15.140eV) + 0.5361167E+00 ( 14.589eV) + 0.5247832E+00 ( 14.280eV) + 0.5208024E+00 ( 14.172eV) + 0.4952597E+00 ( 13.477eV) + 0.4875743E+00 ( 13.268eV) + 0.4719427E+00 ( 12.842eV) + 0.4571806E+00 ( 12.441eV) + 0.4537673E+00 ( 12.348eV) + 0.4340010E+00 ( 11.810eV) + 0.4290196E+00 ( 11.674eV) + 0.4157582E+00 ( 11.313eV) + 0.4108625E+00 ( 11.180eV) + 0.3994984E+00 ( 10.871eV) + 0.3841112E+00 ( 10.452eV) + 0.3590465E+00 ( 9.770eV) + 0.3570570E+00 ( 9.716eV) + 0.3376996E+00 ( 9.189eV) + 0.3277418E+00 ( 8.918eV) + 0.3163858E+00 ( 8.609eV) + 0.2976762E+00 ( 8.100eV) + 0.2974419E+00 ( 8.094eV) + 0.2832710E+00 ( 7.708eV) + 0.2781907E+00 ( 7.570eV) + 0.2526776E+00 ( 6.876eV) + 0.2271030E+00 ( 6.180eV) + 0.2056275E+00 ( 5.595eV) + 0.2021070E+00 ( 5.500eV) + 0.1883815E+00 ( 5.126eV) + 0.1727929E+00 ( 4.702eV) + 0.1587864E+00 ( 4.321eV) + 0.1358710E+00 ( 3.697eV) + -0.7320697E-01 ( -1.992eV) + -0.7765760E-01 ( -2.113eV) + -0.1292840E+00 ( -3.518eV) + -0.1514189E+00 ( -4.120eV) + -0.1522046E+00 ( -4.142eV) + -0.1761553E+00 ( -4.793eV) + -0.1819887E+00 ( -4.952eV) + -0.2468864E+00 ( -6.718eV) + -0.2517393E+00 ( -6.850eV) + -0.2813502E+00 ( -7.656eV) + -0.3036128E+00 ( -8.262eV) + -0.4066203E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943959E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306467E+01 + main loop : 0.867359E+01 + epilogue : 0.382280E-01 + total : 0.117765E+02 + cputime/step: 0.154886E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.699387E-01 0.124890E-02 + dot products : 0.161561E+01 0.288502E-01 + geodesic : 0.149533E+01 0.267024E-01 + ffm_dgemm : 0.290887E+00 0.519441E-02 + fmf_dgemm : 0.124879E+01 0.222998E-01 + m_diagonalize : 0.285897E-01 0.510531E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197755E+00 0.353135E-02 + local pseudopotentials : 0.611067E-03 0.109119E-04 + non-local pseudopotentials : 0.220910E+01 0.394481E-01 + hartree potentials : 0.893140E-02 0.159489E-03 + ion-ion interaction : 0.885651E+00 0.158152E-01 + structure factors : 0.691359E-01 0.123457E-02 + phase factors : 0.729561E-04 0.130279E-05 + masking and packing : 0.263058E+00 0.469747E-02 + queue fft : 0.254327E+01 0.454156E-01 + queue fft (serial) : 0.138389E+01 0.247124E-01 + queue fft (message passing): 0.951092E+00 0.169838E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.100 gamma= 92.757 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494676 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067365E+03 -0.54380E-06 0.28051E-04 + 20 -0.2089067375E+03 -0.64969E-08 0.22730E-07 + 30 -0.2089067375E+03 -0.92602E-09 0.28382E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067375E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259365594E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596655199E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260689676E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009585298E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484010265E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454885728E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220316557E+01 ( -0.87923E-01/electron) + V_Coul (planewave) : 0.9193310397E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803158515E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477526977E+00 + + orbital energies: + 0.6142709E+00 ( 16.715eV) + 0.5948787E+00 ( 16.188eV) + 0.5784450E+00 ( 15.740eV) + 0.5674338E+00 ( 15.441eV) + 0.5562613E+00 ( 15.137eV) + 0.5354577E+00 ( 14.571eV) + 0.5244957E+00 ( 14.272eV) + 0.5206687E+00 ( 14.168eV) + 0.4952030E+00 ( 13.475eV) + 0.4877541E+00 ( 13.273eV) + 0.4718819E+00 ( 12.841eV) + 0.4570152E+00 ( 12.436eV) + 0.4537121E+00 ( 12.346eV) + 0.4338782E+00 ( 11.807eV) + 0.4292143E+00 ( 11.680eV) + 0.4156534E+00 ( 11.311eV) + 0.4108485E+00 ( 11.180eV) + 0.3994898E+00 ( 10.871eV) + 0.3840802E+00 ( 10.451eV) + 0.3589277E+00 ( 9.767eV) + 0.3569311E+00 ( 9.713eV) + 0.3375304E+00 ( 9.185eV) + 0.3278758E+00 ( 8.922eV) + 0.3162133E+00 ( 8.605eV) + 0.2974481E+00 ( 8.094eV) + 0.2974323E+00 ( 8.094eV) + 0.2831955E+00 ( 7.706eV) + 0.2783337E+00 ( 7.574eV) + 0.2528568E+00 ( 6.881eV) + 0.2270799E+00 ( 6.179eV) + 0.2056761E+00 ( 5.597eV) + 0.2019858E+00 ( 5.496eV) + 0.1883506E+00 ( 5.125eV) + 0.1727302E+00 ( 4.700eV) + 0.1587067E+00 ( 4.319eV) + 0.1358237E+00 ( 3.696eV) + -0.7308773E-01 ( -1.989eV) + -0.7754484E-01 ( -2.110eV) + -0.1292796E+00 ( -3.518eV) + -0.1512618E+00 ( -4.116eV) + -0.1520695E+00 ( -4.138eV) + -0.1760511E+00 ( -4.791eV) + -0.1819179E+00 ( -4.950eV) + -0.2467866E+00 ( -6.715eV) + -0.2515822E+00 ( -6.846eV) + -0.2812753E+00 ( -7.654eV) + -0.3035119E+00 ( -8.259eV) + -0.4065439E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306362E+01 + main loop : 0.910475E+01 + epilogue : 0.379419E-01 + total : 0.122063E+02 + cputime/step: 0.162585E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.700538E-01 0.125096E-02 + dot products : 0.185233E+01 0.330773E-01 + geodesic : 0.164027E+01 0.292905E-01 + ffm_dgemm : 0.302457E+00 0.540102E-02 + fmf_dgemm : 0.123432E+01 0.220415E-01 + m_diagonalize : 0.296721E-01 0.529860E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197524E+00 0.352721E-02 + local pseudopotentials : 0.625134E-03 0.111631E-04 + non-local pseudopotentials : 0.236929E+01 0.423087E-01 + hartree potentials : 0.931907E-02 0.166412E-03 + ion-ion interaction : 0.887003E+00 0.158393E-01 + structure factors : 0.743761E-01 0.132814E-02 + phase factors : 0.650883E-04 0.116229E-05 + masking and packing : 0.259370E+00 0.463161E-02 + queue fft : 0.258223E+01 0.461112E-01 + queue fft (serial) : 0.138570E+01 0.247447E-01 + queue fft (message passing): 0.972409E+00 0.173645E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995906880655 48.00000000000001 4.0931193453275228E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.269 0.839 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.133 gamma= 92.730 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492219 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005736E+03 -0.22760E-06 0.15499E-04 + 20 -0.2089005740E+03 -0.34692E-08 0.15804E-07 + 30 -0.2089005740E+03 -0.65376E-09 0.10381E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005740E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259450313E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595623096E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5260503491E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009628785E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483832289E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454606344E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211486100E+01 ( -0.87739E-01/electron) + V_Coul (planewave) : 0.9191246193E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802906726E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477287272E+00 + + orbital energies: + 0.6144013E+00 ( 16.719eV) + 0.5947553E+00 ( 16.184eV) + 0.5786429E+00 ( 15.746eV) + 0.5675548E+00 ( 15.444eV) + 0.5562970E+00 ( 15.138eV) + 0.5354763E+00 ( 14.571eV) + 0.5245951E+00 ( 14.275eV) + 0.5206542E+00 ( 14.168eV) + 0.4953402E+00 ( 13.479eV) + 0.4877772E+00 ( 13.273eV) + 0.4718872E+00 ( 12.841eV) + 0.4569213E+00 ( 12.434eV) + 0.4537906E+00 ( 12.348eV) + 0.4339106E+00 ( 11.807eV) + 0.4293188E+00 ( 11.682eV) + 0.4156073E+00 ( 11.309eV) + 0.4108621E+00 ( 11.180eV) + 0.3994952E+00 ( 10.871eV) + 0.3840166E+00 ( 10.450eV) + 0.3589451E+00 ( 9.767eV) + 0.3568393E+00 ( 9.710eV) + 0.3375868E+00 ( 9.186eV) + 0.3279232E+00 ( 8.923eV) + 0.3161260E+00 ( 8.602eV) + 0.2974946E+00 ( 8.095eV) + 0.2974627E+00 ( 8.094eV) + 0.2831731E+00 ( 7.706eV) + 0.2784273E+00 ( 7.576eV) + 0.2529196E+00 ( 6.882eV) + 0.2272704E+00 ( 6.184eV) + 0.2057187E+00 ( 5.598eV) + 0.2020040E+00 ( 5.497eV) + 0.1883322E+00 ( 5.125eV) + 0.1727220E+00 ( 4.700eV) + 0.1585991E+00 ( 4.316eV) + 0.1358070E+00 ( 3.696eV) + -0.7312509E-01 ( -1.990eV) + -0.7759498E-01 ( -2.111eV) + -0.1294021E+00 ( -3.521eV) + -0.1512818E+00 ( -4.117eV) + -0.1521232E+00 ( -4.140eV) + -0.1760680E+00 ( -4.791eV) + -0.1819676E+00 ( -4.952eV) + -0.2468406E+00 ( -6.717eV) + -0.2515801E+00 ( -6.846eV) + -0.2813242E+00 ( -7.655eV) + -0.3035193E+00 ( -8.259eV) + -0.4065766E+00 ( -11.064eV) + + Total PSPW energy : -0.2089005740E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305914E+01 + main loop : 0.892712E+01 + epilogue : 0.386851E-01 + total : 0.120250E+02 + cputime/step: 0.162311E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.689852E-01 0.125428E-02 + dot products : 0.178764E+01 0.325026E-01 + geodesic : 0.148776E+01 0.270502E-01 + ffm_dgemm : 0.295625E+00 0.537500E-02 + fmf_dgemm : 0.122647E+01 0.222995E-01 + m_diagonalize : 0.293298E-01 0.533269E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193879E+00 0.352508E-02 + local pseudopotentials : 0.594854E-03 0.108155E-04 + non-local pseudopotentials : 0.241006E+01 0.438193E-01 + hartree potentials : 0.892806E-02 0.162328E-03 + ion-ion interaction : 0.884673E+00 0.160850E-01 + structure factors : 0.742321E-01 0.134967E-02 + phase factors : 0.672340E-04 0.122244E-05 + masking and packing : 0.254356E+00 0.462465E-02 + queue fft : 0.255144E+01 0.463898E-01 + queue fft (serial) : 0.135735E+01 0.246791E-01 + queue fft (message passing): 0.972877E+00 0.176887E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:51 2011 <<< +warning: line search wanted E= -208.899598 found E= -208.896619 Flipped sign to alpha=-0.01 + + -------- + Step 154 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06210442 5.24427672 3.33527484 + 2 Si 14.0000 4.11552233 5.44335980 7.50677524 + 3 Si 14.0000 1.09444632 9.73307613 4.37991372 + 4 Si 14.0000 4.08318043 0.95456039 6.46213636 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79889552 7.61549683 8.96596311 + 7 Mg 12.0000 4.37873122 3.07213969 1.87608697 + 8 O 8.0000 1.00163891 8.18847220 1.87110350 + 9 O 8.0000 4.17598783 2.49916432 8.97094658 + 10 O 8.0000 3.57188166 6.66448619 4.34269749 + 11 O 8.0000 1.60574508 4.02315033 6.49935259 + 12 O 8.0000 1.60396792 4.40251605 0.47302407 + 13 O 8.0000 3.57365882 6.28512046 10.36902601 + 14 O 8.0000 1.71978526 1.35581825 2.72334935 + 15 O 8.0000 3.45784148 9.33181827 8.11870073 + 16 O 8.0000 4.50991888 10.30435141 3.95714116 + 17 O 8.0000 0.66770787 0.38328511 6.88490892 + 18 O 8.0000 -0.01928832 7.30367185 5.85511808 + 19 O 8.0000 5.19691506 3.38396466 4.98693200 + 20 H 1.0000 4.44258443 7.11902178 2.64113225 + 21 H 1.0000 0.73504231 3.56861474 8.20091783 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.100 gamma= 92.757 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.100 gamma= 92.757 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494676 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067370E+03 -0.27304E-06 0.16253E-04 + 20 -0.2089067375E+03 -0.36966E-08 0.19175E-07 + 30 -0.2089067375E+03 -0.83227E-09 0.11252E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067375E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259366072E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596655656E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260689739E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009585298E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1484010302E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454885830E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220313994E+01 ( -0.87923E-01/electron) + V_Coul (planewave) : 0.9193311313E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803158557E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477526693E+00 + + orbital energies: + 0.6142711E+00 ( 16.715eV) + 0.5948785E+00 ( 16.188eV) + 0.5784447E+00 ( 15.740eV) + 0.5674339E+00 ( 15.441eV) + 0.5562616E+00 ( 15.137eV) + 0.5354576E+00 ( 14.571eV) + 0.5244958E+00 ( 14.272eV) + 0.5206685E+00 ( 14.168eV) + 0.4952031E+00 ( 13.475eV) + 0.4877541E+00 ( 13.273eV) + 0.4718822E+00 ( 12.841eV) + 0.4570154E+00 ( 12.436eV) + 0.4537118E+00 ( 12.346eV) + 0.4338782E+00 ( 11.807eV) + 0.4292144E+00 ( 11.680eV) + 0.4156531E+00 ( 11.311eV) + 0.4108484E+00 ( 11.180eV) + 0.3994897E+00 ( 10.871eV) + 0.3840801E+00 ( 10.451eV) + 0.3589281E+00 ( 9.767eV) + 0.3569309E+00 ( 9.713eV) + 0.3375303E+00 ( 9.185eV) + 0.3278760E+00 ( 8.922eV) + 0.3162130E+00 ( 8.605eV) + 0.2974480E+00 ( 8.094eV) + 0.2974324E+00 ( 8.094eV) + 0.2831958E+00 ( 7.706eV) + 0.2783338E+00 ( 7.574eV) + 0.2528568E+00 ( 6.881eV) + 0.2270799E+00 ( 6.179eV) + 0.2056763E+00 ( 5.597eV) + 0.2019857E+00 ( 5.496eV) + 0.1883509E+00 ( 5.125eV) + 0.1727308E+00 ( 4.700eV) + 0.1587071E+00 ( 4.319eV) + 0.1358241E+00 ( 3.696eV) + -0.7308792E-01 ( -1.989eV) + -0.7754510E-01 ( -2.110eV) + -0.1292798E+00 ( -3.518eV) + -0.1512619E+00 ( -4.116eV) + -0.1520697E+00 ( -4.138eV) + -0.1760508E+00 ( -4.791eV) + -0.1819176E+00 ( -4.950eV) + -0.2467867E+00 ( -6.715eV) + -0.2515820E+00 ( -6.846eV) + -0.2812754E+00 ( -7.654eV) + -0.3035117E+00 ( -8.259eV) + -0.4065434E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067375E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00067 -0.00521 0.00989 ) + 2 Si ( -0.00067 0.00521 -0.00989 ) + 3 Si ( 0.00230 0.00558 -0.00569 ) + 4 Si ( -0.00230 -0.00558 0.00569 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01088 0.00281 -0.00064 ) + 7 Mg ( 0.01088 -0.00281 0.00064 ) + 8 O ( 0.01637 0.00229 0.00580 ) + 9 O ( -0.01637 -0.00229 -0.00580 ) + 10 O ( 0.00784 -0.00125 0.00191 ) + 11 O ( -0.00784 0.00125 -0.00191 ) + 12 O ( 0.00224 -0.02056 -0.00762 ) + 13 O ( -0.00224 0.02056 0.00762 ) + 14 O ( 0.00326 -0.00260 0.02101 ) + 15 O ( -0.00326 0.00260 -0.02101 ) + 16 O ( -0.04074 -0.01997 0.02460 ) + 17 O ( 0.04074 0.01997 -0.02460 ) + 18 O ( 0.00825 0.00353 -0.01650 ) + 19 O ( -0.00825 -0.00353 0.01650 ) + 20 H ( 0.00352 0.01080 -0.00520 ) + 21 H ( -0.00352 -0.01080 0.00520 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980970E-01 + |F|/nion = 0.467129E-02 + max|Fatom|= 0.516086E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04687 0.03259 -0.03125 ) + ( 0.04782 0.02079 -0.02484 ) + ( -0.02612 -0.01952 0.07771 ) + =================================================== + |S| = 0.12113E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04116 + dE/db = 0.02048 + dE/dc = 0.08108 + dE/dalpha = 0.25867 + dE/dbeta = 0.21240 + dE/dgamma = -0.32797 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304481E+01 + main loop : 0.133559E+02 + epilogue : 0.369899E-01 + total : 0.164377E+02 + cputime/step: 0.234314E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.973969E-01 0.170872E-02 + dot products : 0.193888E+01 0.340154E-01 + geodesic : 0.157177E+01 0.275749E-01 + ffm_dgemm : 0.286498E+00 0.502628E-02 + fmf_dgemm : 0.117164E+01 0.205551E-01 + m_diagonalize : 0.286851E-01 0.503247E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201268E+00 0.353103E-02 + local pseudopotentials : 0.437522E-02 0.767582E-04 + non-local pseudopotentials : 0.255310E+01 0.447913E-01 + hartree potentials : 0.872684E-02 0.153102E-03 + ion-ion interaction : 0.183114E+01 0.321253E-01 + structure factors : 0.881467E-01 0.154643E-02 + phase factors : 0.641346E-04 0.112517E-05 + masking and packing : 0.268812E+00 0.471600E-02 + queue fft : 0.255090E+01 0.447527E-01 + queue fft (serial) : 0.140865E+01 0.247132E-01 + queue fft (message passing): 0.929235E+00 0.163024E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:08 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 154 -208.90673749 -7.5D-03 0.29772 0.10497 0.00028 0.00183 12592.4 + ok + + Forcing step in negative mode 1 eval=-2.1D+03 grad= 8.0D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.23 + Restricting overall step due to uphill motion. alpha= 0.20 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979384261815 48.00000000000001 2.0615738185369992E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.313 0.894 > + a2=< -0.083 10.952 0.042 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.085 -0.003 0.620 > + lattice: a= 6.617 b= 10.952 c= 10.043 + alpha= 89.683 beta= 89.631 gamma= 93.113 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62534652 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089036462E+03 -0.27054E-04 0.19107E-02 + 20 -0.2089036961E+03 -0.39631E-06 0.20934E-05 + 30 -0.2089036969E+03 -0.92920E-08 0.26946E-07 + 40 -0.2089036969E+03 -0.73638E-09 0.27713E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089036969E+03 ( -0.99478E+01/ion) + total orbital energy: 0.2258326559E+02 ( 0.47048E+00/electron) + hartree energy : 0.4601807125E+02 ( 0.95871E+00/electron) + exc-corr energy : -0.5261472047E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2008963854E+03 ( -0.95665E+01/ion) + + kinetic (planewave) : 0.1484236747E+03 ( 0.30922E+01/electron) + V_local (planewave) : -0.1456178885E+03 ( -0.30337E+01/electron) + V_nl (planewave) : -0.4216448539E+01 ( -0.87843E-01/electron) + V_Coul (planewave) : 0.9203614251E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6804221456E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8478459340E+00 + + orbital energies: + 0.6135005E+00 ( 16.694eV) + 0.5956890E+00 ( 16.210eV) + 0.5775414E+00 ( 15.716eV) + 0.5676356E+00 ( 15.446eV) + 0.5561940E+00 ( 15.135eV) + 0.5349788E+00 ( 14.558eV) + 0.5241302E+00 ( 14.262eV) + 0.5206349E+00 ( 14.167eV) + 0.4953154E+00 ( 13.478eV) + 0.4881381E+00 ( 13.283eV) + 0.4725842E+00 ( 12.860eV) + 0.4586297E+00 ( 12.480eV) + 0.4540091E+00 ( 12.354eV) + 0.4344344E+00 ( 11.822eV) + 0.4275068E+00 ( 11.633eV) + 0.4160919E+00 ( 11.323eV) + 0.4102518E+00 ( 11.164eV) + 0.3997877E+00 ( 10.879eV) + 0.3845974E+00 ( 10.466eV) + 0.3588368E+00 ( 9.765eV) + 0.3579937E+00 ( 9.742eV) + 0.3370865E+00 ( 9.173eV) + 0.3272525E+00 ( 8.905eV) + 0.3169980E+00 ( 8.626eV) + 0.2973326E+00 ( 8.091eV) + 0.2970443E+00 ( 8.083eV) + 0.2830880E+00 ( 7.703eV) + 0.2769997E+00 ( 7.538eV) + 0.2518677E+00 ( 6.854eV) + 0.2265771E+00 ( 6.166eV) + 0.2054906E+00 ( 5.592eV) + 0.2017486E+00 ( 5.490eV) + 0.1883376E+00 ( 5.125eV) + 0.1722921E+00 ( 4.688eV) + 0.1593363E+00 ( 4.336eV) + 0.1356257E+00 ( 3.691eV) + -0.7347606E-01 ( -1.999eV) + -0.7762377E-01 ( -2.112eV) + -0.1281892E+00 ( -3.488eV) + -0.1519021E+00 ( -4.133eV) + -0.1522967E+00 ( -4.144eV) + -0.1765718E+00 ( -4.805eV) + -0.1819044E+00 ( -4.950eV) + -0.2470216E+00 ( -6.722eV) + -0.2526560E+00 ( -6.875eV) + -0.2813170E+00 ( -7.655eV) + -0.3040770E+00 ( -8.274eV) + -0.4068903E+00 ( -11.072eV) + + Total PSPW energy : -0.2089036969E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307838E+01 + main loop : 0.125591E+02 + epilogue : 0.360680E-01 + total : 0.156735E+02 + cputime/step: 0.151314E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101754E+00 0.122595E-02 + dot products : 0.235375E+01 0.283584E-01 + geodesic : 0.226050E+01 0.272350E-01 + ffm_dgemm : 0.435940E+00 0.525229E-02 + fmf_dgemm : 0.185814E+01 0.223872E-01 + m_diagonalize : 0.420008E-01 0.506033E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292969E+00 0.352975E-02 + local pseudopotentials : 0.666857E-03 0.803442E-05 + non-local pseudopotentials : 0.318951E+01 0.384279E-01 + hartree potentials : 0.124762E-01 0.150316E-03 + ion-ion interaction : 0.118015E+01 0.142187E-01 + structure factors : 0.952871E-01 0.114804E-02 + phase factors : 0.538826E-04 0.649188E-06 + masking and packing : 0.393094E+00 0.473608E-02 + queue fft : 0.375926E+01 0.452923E-01 + queue fft (serial) : 0.205721E+01 0.247856E-01 + queue fft (message passing): 0.139969E+01 0.168637E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:23 2011 <<< + Line search: + step= 0.20 grad=-2.2D-02 hess= 1.8D-01 energy= -208.903697 mode=bracket + new step= 0.06 predicted energy= -208.907402 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991526035793 48.00000000000000 8.4739642069564525E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.285 0.858 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.697 beta= 89.960 gamma= 92.863 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505630 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088971042E+03 -0.12631E-04 0.96513E-03 + 20 -0.2088971277E+03 -0.18935E-06 0.99611E-06 + 30 -0.2088971281E+03 -0.45171E-08 0.13020E-07 + 40 -0.2088971281E+03 -0.84120E-09 0.10139E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088971281E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259272837E+02 ( 0.47068E+00/electron) + hartree energy : 0.4597451037E+02 ( 0.95780E+00/electron) + exc-corr energy : -0.5260755726E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009403177E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483879666E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455024369E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4209293189E+01 ( -0.87694E-01/electron) + V_Coul (planewave) : 0.9194902073E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803252889E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477455491E+00 + + orbital energies: + 0.6140998E+00 ( 16.711eV) + 0.5952107E+00 ( 16.197eV) + 0.5781126E+00 ( 15.731eV) + 0.5673999E+00 ( 15.440eV) + 0.5563018E+00 ( 15.138eV) + 0.5358152E+00 ( 14.580eV) + 0.5246622E+00 ( 14.277eV) + 0.5207711E+00 ( 14.171eV) + 0.4953331E+00 ( 13.479eV) + 0.4877113E+00 ( 13.271eV) + 0.4720568E+00 ( 12.845eV) + 0.4574842E+00 ( 12.449eV) + 0.4538189E+00 ( 12.349eV) + 0.4341086E+00 ( 11.813eV) + 0.4287344E+00 ( 11.667eV) + 0.4158082E+00 ( 11.315eV) + 0.4106978E+00 ( 11.176eV) + 0.3996325E+00 ( 10.875eV) + 0.3842273E+00 ( 10.455eV) + 0.3590178E+00 ( 9.769eV) + 0.3572557E+00 ( 9.721eV) + 0.3375760E+00 ( 9.186eV) + 0.3276615E+00 ( 8.916eV) + 0.3165322E+00 ( 8.613eV) + 0.2974853E+00 ( 8.095eV) + 0.2974007E+00 ( 8.093eV) + 0.2832427E+00 ( 7.707eV) + 0.2778994E+00 ( 7.562eV) + 0.2524567E+00 ( 6.870eV) + 0.2270097E+00 ( 6.177eV) + 0.2055445E+00 ( 5.593eV) + 0.2020030E+00 ( 5.497eV) + 0.1883497E+00 ( 5.125eV) + 0.1726721E+00 ( 4.699eV) + 0.1588905E+00 ( 4.324eV) + 0.1358038E+00 ( 3.695eV) + -0.7327418E-01 ( -1.994eV) + -0.7764554E-01 ( -2.113eV) + -0.1290128E+00 ( -3.511eV) + -0.1515278E+00 ( -4.123eV) + -0.1522157E+00 ( -4.142eV) + -0.1762319E+00 ( -4.796eV) + -0.1819551E+00 ( -4.951eV) + -0.2469071E+00 ( -6.719eV) + -0.2519487E+00 ( -6.856eV) + -0.2813405E+00 ( -7.656eV) + -0.3036984E+00 ( -8.264eV) + -0.4066656E+00 ( -11.066eV) + + Total PSPW energy : -0.2088971281E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306075E+01 + main loop : 0.120550E+02 + epilogue : 0.360630E-01 + total : 0.151518E+02 + cputime/step: 0.154551E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.948198E-01 0.121564E-02 + dot products : 0.238277E+01 0.305484E-01 + geodesic : 0.214476E+01 0.274970E-01 + ffm_dgemm : 0.408866E+00 0.524187E-02 + fmf_dgemm : 0.170038E+01 0.217997E-01 + m_diagonalize : 0.394681E-01 0.506001E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274972E+00 0.352529E-02 + local pseudopotentials : 0.595093E-03 0.762939E-05 + non-local pseudopotentials : 0.314230E+01 0.402859E-01 + hartree potentials : 0.117891E-01 0.151142E-03 + ion-ion interaction : 0.117980E+01 0.151257E-01 + structure factors : 0.977523E-01 0.125324E-02 + phase factors : 0.669956E-04 0.858918E-06 + masking and packing : 0.340578E+00 0.436639E-02 + queue fft : 0.350183E+01 0.448953E-01 + queue fft (serial) : 0.191321E+01 0.245283E-01 + queue fft (message passing): 0.129810E+01 0.166423E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995834370043 48.00000000000001 4.1656299565318022E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.065 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497340 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943988E+03 -0.11099E-05 0.97795E-04 + 20 -0.2088944009E+03 -0.16759E-07 0.84883E-07 + 30 -0.2088944009E+03 -0.80510E-09 0.97904E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944009E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259523889E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595975929E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260512135E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009539993E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483728102E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454643241E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203525738E+01 ( -0.87573E-01/electron) + V_Coul (planewave) : 0.9191951859E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802924012E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477130759E+00 + + orbital energies: + 0.6141810E+00 ( 16.713eV) + 0.5949572E+00 ( 16.190eV) + 0.5782608E+00 ( 15.735eV) + 0.5675280E+00 ( 15.443eV) + 0.5563743E+00 ( 15.140eV) + 0.5361131E+00 ( 14.588eV) + 0.5247795E+00 ( 14.280eV) + 0.5207997E+00 ( 14.172eV) + 0.4952567E+00 ( 13.477eV) + 0.4875723E+00 ( 13.268eV) + 0.4719409E+00 ( 12.842eV) + 0.4571806E+00 ( 12.441eV) + 0.4537679E+00 ( 12.348eV) + 0.4340003E+00 ( 11.810eV) + 0.4290162E+00 ( 11.674eV) + 0.4157540E+00 ( 11.313eV) + 0.4108592E+00 ( 11.180eV) + 0.3994973E+00 ( 10.871eV) + 0.3841115E+00 ( 10.452eV) + 0.3590435E+00 ( 9.770eV) + 0.3570549E+00 ( 9.716eV) + 0.3376972E+00 ( 9.189eV) + 0.3277373E+00 ( 8.918eV) + 0.3163867E+00 ( 8.609eV) + 0.2976734E+00 ( 8.100eV) + 0.2974403E+00 ( 8.094eV) + 0.2832697E+00 ( 7.708eV) + 0.2781879E+00 ( 7.570eV) + 0.2526741E+00 ( 6.876eV) + 0.2271000E+00 ( 6.180eV) + 0.2056268E+00 ( 5.595eV) + 0.2021045E+00 ( 5.500eV) + 0.1883802E+00 ( 5.126eV) + 0.1727900E+00 ( 4.702eV) + 0.1587851E+00 ( 4.321eV) + 0.1358689E+00 ( 3.697eV) + -0.7320994E-01 ( -1.992eV) + -0.7765830E-01 ( -2.113eV) + -0.1292856E+00 ( -3.518eV) + -0.1514221E+00 ( -4.120eV) + -0.1522071E+00 ( -4.142eV) + -0.1761587E+00 ( -4.794eV) + -0.1819911E+00 ( -4.952eV) + -0.2468873E+00 ( -6.718eV) + -0.2517434E+00 ( -6.850eV) + -0.2813521E+00 ( -7.656eV) + -0.3036135E+00 ( -8.262eV) + -0.4066221E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944009E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305801E+01 + main loop : 0.101642E+02 + epilogue : 0.377040E-01 + total : 0.132599E+02 + cputime/step: 0.158815E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.787575E-01 0.123059E-02 + dot products : 0.203213E+01 0.317521E-01 + geodesic : 0.183207E+01 0.286261E-01 + ffm_dgemm : 0.342861E+00 0.535720E-02 + fmf_dgemm : 0.148863E+01 0.232598E-01 + m_diagonalize : 0.332332E-01 0.519268E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225465E+00 0.352288E-02 + local pseudopotentials : 0.622988E-03 0.973418E-05 + non-local pseudopotentials : 0.269691E+01 0.421393E-01 + hartree potentials : 0.104690E-01 0.163577E-03 + ion-ion interaction : 0.884868E+00 0.138261E-01 + structure factors : 0.776901E-01 0.121391E-02 + phase factors : 0.660419E-04 0.103191E-05 + masking and packing : 0.300434E+00 0.469429E-02 + queue fft : 0.294651E+01 0.460393E-01 + queue fft (serial) : 0.158134E+01 0.247084E-01 + queue fft (message passing): 0.111896E+01 0.174837E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995884356900 48.00000000000000 4.1156431002775662E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.269 0.838 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.135 gamma= 92.730 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492062 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005665E+03 -0.13466E-05 0.63928E-04 + 20 -0.2089005688E+03 -0.16947E-07 0.71262E-07 + 30 -0.2089005689E+03 -0.33542E-09 0.11203E-08 + 40 -0.2089005689E+03 -0.21920E-09 0.12064E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:39:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005689E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259471499E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595627697E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5260505768E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009630453E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483833584E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454605891E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4211512229E+01 ( -0.87740E-01/electron) + V_Coul (planewave) : 0.9191255394E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802909612E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477274323E+00 + + orbital energies: + 0.6144049E+00 ( 16.719eV) + 0.5947579E+00 ( 16.184eV) + 0.5786436E+00 ( 15.746eV) + 0.5675550E+00 ( 15.444eV) + 0.5563016E+00 ( 15.138eV) + 0.5354798E+00 ( 14.571eV) + 0.5245989E+00 ( 14.275eV) + 0.5206567E+00 ( 14.168eV) + 0.4953434E+00 ( 13.479eV) + 0.4877792E+00 ( 13.273eV) + 0.4718893E+00 ( 12.841eV) + 0.4569214E+00 ( 12.434eV) + 0.4537899E+00 ( 12.348eV) + 0.4339115E+00 ( 11.807eV) + 0.4293223E+00 ( 11.683eV) + 0.4156115E+00 ( 11.309eV) + 0.4108655E+00 ( 11.180eV) + 0.3994962E+00 ( 10.871eV) + 0.3840163E+00 ( 10.450eV) + 0.3589484E+00 ( 9.768eV) + 0.3568412E+00 ( 9.710eV) + 0.3375890E+00 ( 9.186eV) + 0.3279280E+00 ( 8.923eV) + 0.3161251E+00 ( 8.602eV) + 0.2974963E+00 ( 8.095eV) + 0.2974655E+00 ( 8.095eV) + 0.2831745E+00 ( 7.706eV) + 0.2784302E+00 ( 7.577eV) + 0.2529230E+00 ( 6.882eV) + 0.2272734E+00 ( 6.184eV) + 0.2057195E+00 ( 5.598eV) + 0.2020065E+00 ( 5.497eV) + 0.1883335E+00 ( 5.125eV) + 0.1727253E+00 ( 4.700eV) + 0.1586007E+00 ( 4.316eV) + 0.1358094E+00 ( 3.696eV) + -0.7312244E-01 ( -1.990eV) + -0.7759459E-01 ( -2.111eV) + -0.1294007E+00 ( -3.521eV) + -0.1512784E+00 ( -4.117eV) + -0.1521205E+00 ( -4.139eV) + -0.1760645E+00 ( -4.791eV) + -0.1819649E+00 ( -4.952eV) + -0.2468399E+00 ( -6.717eV) + -0.2515761E+00 ( -6.846eV) + -0.2813223E+00 ( -7.655eV) + -0.3035183E+00 ( -8.259eV) + -0.4065744E+00 ( -11.064eV) + + Total PSPW energy : -0.2089005689E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306565E+01 + main loop : 0.118342E+02 + epilogue : 0.376799E-01 + total : 0.149376E+02 + cputime/step: 0.157790E+00 ( 75 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.929046E-01 0.123873E-02 + dot products : 0.239323E+01 0.319097E-01 + geodesic : 0.202037E+01 0.269383E-01 + ffm_dgemm : 0.378281E+00 0.504374E-02 + fmf_dgemm : 0.159030E+01 0.212040E-01 + m_diagonalize : 0.364664E-01 0.486218E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264708E+00 0.352943E-02 + local pseudopotentials : 0.591040E-03 0.788053E-05 + non-local pseudopotentials : 0.317167E+01 0.422889E-01 + hartree potentials : 0.117459E-01 0.156612E-03 + ion-ion interaction : 0.118035E+01 0.157381E-01 + structure factors : 0.988061E-01 0.131742E-02 + phase factors : 0.691414E-04 0.921885E-06 + masking and packing : 0.337052E+00 0.449403E-02 + queue fft : 0.343420E+01 0.457893E-01 + queue fft (serial) : 0.185109E+01 0.246813E-01 + queue fft (message passing): 0.129339E+01 0.172452E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:39:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:39:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990963468263 48.00000000000000 9.0365317369389686E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.065 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497340 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:39:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944084E+03 -0.12877E-05 0.58747E-04 + 20 -0.2088944107E+03 -0.15837E-07 0.66366E-07 + 30 -0.2088944107E+03 -0.68296E-09 0.89876E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:39:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944107E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259527639E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595900192E+02 ( 0.95748E+00/electron) + exc-corr energy : -0.5260507388E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009547879E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483726276E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454627410E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203437396E+01 ( -0.87572E-01/electron) + V_Coul (planewave) : 0.9191800384E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802917658E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477126357E+00 + + orbital energies: + 0.6141845E+00 ( 16.713eV) + 0.5949429E+00 ( 16.189eV) + 0.5782657E+00 ( 15.736eV) + 0.5675199E+00 ( 15.443eV) + 0.5563653E+00 ( 15.140eV) + 0.5361137E+00 ( 14.589eV) + 0.5247816E+00 ( 14.280eV) + 0.5208099E+00 ( 14.172eV) + 0.4952532E+00 ( 13.477eV) + 0.4875691E+00 ( 13.268eV) + 0.4719495E+00 ( 12.843eV) + 0.4571666E+00 ( 12.440eV) + 0.4537655E+00 ( 12.348eV) + 0.4340075E+00 ( 11.810eV) + 0.4290187E+00 ( 11.674eV) + 0.4157463E+00 ( 11.313eV) + 0.4108593E+00 ( 11.180eV) + 0.3995010E+00 ( 10.871eV) + 0.3841104E+00 ( 10.452eV) + 0.3590474E+00 ( 9.770eV) + 0.3570458E+00 ( 9.716eV) + 0.3377041E+00 ( 9.189eV) + 0.3277319E+00 ( 8.918eV) + 0.3163865E+00 ( 8.609eV) + 0.2976745E+00 ( 8.100eV) + 0.2974409E+00 ( 8.094eV) + 0.2832757E+00 ( 7.708eV) + 0.2782001E+00 ( 7.570eV) + 0.2526775E+00 ( 6.876eV) + 0.2271015E+00 ( 6.180eV) + 0.2056298E+00 ( 5.596eV) + 0.2021041E+00 ( 5.500eV) + 0.1883873E+00 ( 5.126eV) + 0.1727977E+00 ( 4.702eV) + 0.1587663E+00 ( 4.320eV) + 0.1358735E+00 ( 3.697eV) + -0.7320982E-01 ( -1.992eV) + -0.7765347E-01 ( -2.113eV) + -0.1292983E+00 ( -3.518eV) + -0.1514298E+00 ( -4.121eV) + -0.1522053E+00 ( -4.142eV) + -0.1761536E+00 ( -4.793eV) + -0.1819842E+00 ( -4.952eV) + -0.2468842E+00 ( -6.718eV) + -0.2517406E+00 ( -6.850eV) + -0.2813554E+00 ( -7.656eV) + -0.3036001E+00 ( -8.261eV) + -0.4066224E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944107E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305965E+01 + main loop : 0.104128E+02 + epilogue : 0.370419E-01 + total : 0.135095E+02 + cputime/step: 0.157769E+00 ( 66 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.808210E-01 0.122456E-02 + dot products : 0.209737E+01 0.317784E-01 + geodesic : 0.184274E+01 0.279204E-01 + ffm_dgemm : 0.340799E+00 0.516362E-02 + fmf_dgemm : 0.149922E+01 0.227154E-01 + m_diagonalize : 0.330250E-01 0.500379E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.232758E+00 0.352663E-02 + local pseudopotentials : 0.617981E-03 0.936335E-05 + non-local pseudopotentials : 0.280416E+01 0.424872E-01 + hartree potentials : 0.102770E-01 0.155713E-03 + ion-ion interaction : 0.884875E+00 0.134072E-01 + structure factors : 0.793269E-01 0.120192E-02 + phase factors : 0.641346E-04 0.971736E-06 + masking and packing : 0.308507E+00 0.467435E-02 + queue fft : 0.304692E+01 0.461654E-01 + queue fft (serial) : 0.163592E+01 0.247867E-01 + queue fft (message passing): 0.115595E+01 0.175143E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:39:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:39:20 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.065 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497340 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:39:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944298E+03 -0.80115E-08 0.21245E-05 + 20 -0.2088944298E+03 -0.93931E-09 0.29537E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:39:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944298E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259534716E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595748446E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260497597E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009563628E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483722524E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454595745E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203253475E+01 ( -0.87568E-01/electron) + V_Coul (planewave) : 0.9191496891E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802904622E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477117737E+00 + + orbital energies: + 0.6141915E+00 ( 16.713eV) + 0.5949132E+00 ( 16.189eV) + 0.5782753E+00 ( 15.736eV) + 0.5675024E+00 ( 15.443eV) + 0.5563474E+00 ( 15.139eV) + 0.5361150E+00 ( 14.589eV) + 0.5247855E+00 ( 14.280eV) + 0.5208306E+00 ( 14.173eV) + 0.4952464E+00 ( 13.476eV) + 0.4875627E+00 ( 13.267eV) + 0.4719665E+00 ( 12.843eV) + 0.4571378E+00 ( 12.439eV) + 0.4537611E+00 ( 12.348eV) + 0.4340224E+00 ( 11.810eV) + 0.4290238E+00 ( 11.674eV) + 0.4157315E+00 ( 11.313eV) + 0.4108599E+00 ( 11.180eV) + 0.3995089E+00 ( 10.871eV) + 0.3841083E+00 ( 10.452eV) + 0.3590553E+00 ( 9.770eV) + 0.3570274E+00 ( 9.715eV) + 0.3377177E+00 ( 9.190eV) + 0.3277215E+00 ( 8.918eV) + 0.3163865E+00 ( 8.609eV) + 0.2976776E+00 ( 8.100eV) + 0.2974417E+00 ( 8.094eV) + 0.2832872E+00 ( 7.709eV) + 0.2782248E+00 ( 7.571eV) + 0.2526837E+00 ( 6.876eV) + 0.2271047E+00 ( 6.180eV) + 0.2056357E+00 ( 5.596eV) + 0.2021041E+00 ( 5.500eV) + 0.1884007E+00 ( 5.127eV) + 0.1728129E+00 ( 4.703eV) + 0.1587283E+00 ( 4.319eV) + 0.1358825E+00 ( 3.698eV) + -0.7321019E-01 ( -1.992eV) + -0.7764326E-01 ( -2.113eV) + -0.1293244E+00 ( -3.519eV) + -0.1514444E+00 ( -4.121eV) + -0.1522005E+00 ( -4.142eV) + -0.1761445E+00 ( -4.793eV) + -0.1819703E+00 ( -4.952eV) + -0.2468788E+00 ( -6.718eV) + -0.2517356E+00 ( -6.850eV) + -0.2813611E+00 ( -7.656eV) + -0.3035728E+00 ( -8.261eV) + -0.4066231E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944298E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223024E+00 + main loop : 0.579256E+01 + epilogue : 0.366790E-01 + total : 0.605227E+01 + cputime/step: 0.165502E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.444500E-01 0.127000E-02 + dot products : 0.116028E+01 0.331508E-01 + geodesic : 0.102505E+01 0.292870E-01 + ffm_dgemm : 0.183533E+00 0.524379E-02 + fmf_dgemm : 0.789113E+00 0.225461E-01 + m_diagonalize : 0.177603E-01 0.507436E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123378E+00 0.352508E-02 + local pseudopotentials : 0.615120E-03 0.175749E-04 + non-local pseudopotentials : 0.152944E+01 0.436984E-01 + hartree potentials : 0.567937E-02 0.162268E-03 + ion-ion interaction : 0.589759E+00 0.168503E-01 + structure factors : 0.476208E-01 0.136059E-02 + phase factors : 0.650883E-04 0.185966E-05 + masking and packing : 0.168998E+00 0.482850E-02 + queue fft : 0.161979E+01 0.462796E-01 + queue fft (serial) : 0.866271E+00 0.247506E-01 + queue fft (message passing): 0.616833E+00 0.176238E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:39:26 2011 <<< +warning: line search wanted E= -208.907402 found E= -208.897128 Giving up search, set alpha= 0.01 + + -------- + Step 155 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208201 5.24387128 3.33579220 + 2 Si 14.0000 4.11537102 5.44224387 7.50821578 + 3 Si 14.0000 1.09445385 9.73267256 4.38039941 + 4 Si 14.0000 4.08299917 0.95344259 6.46360857 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887660 7.61503564 8.96655681 + 7 Mg 12.0000 4.37857643 3.07107951 1.87745118 + 8 O 8.0000 1.00152764 8.18797857 1.87160483 + 9 O 8.0000 4.17592539 2.49813658 8.97240315 + 10 O 8.0000 3.57184170 6.66361946 4.34378821 + 11 O 8.0000 1.60561133 4.02249569 6.50021977 + 12 O 8.0000 1.60406076 4.40224023 0.47340888 + 13 O 8.0000 3.57339227 6.28387492 10.37059911 + 14 O 8.0000 1.71970120 1.35538406 2.72401913 + 15 O 8.0000 3.45775183 9.33073109 8.11998886 + 16 O 8.0000 4.50961967 10.30306600 3.95869077 + 17 O 8.0000 0.66783336 0.38304915 6.88531721 + 18 O 8.0000 -0.01918410 7.30356973 5.85525545 + 19 O 8.0000 5.19663713 3.38254542 4.98875253 + 20 H 1.0000 4.44228065 7.11784927 2.64236641 + 21 H 1.0000 0.73517238 3.56826588 8.20164158 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.082 gamma= 92.770 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:39:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.082 gamma= 92.770 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496001 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:39:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992449E+03 -0.16072E-06 0.95997E-05 + 20 -0.2088992452E+03 -0.18689E-08 0.70022E-08 + 30 -0.2088992452E+03 -0.76653E-09 0.17741E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:39:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992452E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259490350E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596219827E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260574768E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009562664E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483843510E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454728772E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210903126E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192439654E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803006371E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477271804E+00 + + orbital energies: + 0.6142887E+00 ( 16.716eV) + 0.5949810E+00 ( 16.190eV) + 0.5783284E+00 ( 15.737eV) + 0.5674692E+00 ( 15.442eV) + 0.5563904E+00 ( 15.140eV) + 0.5358974E+00 ( 14.583eV) + 0.5246216E+00 ( 14.276eV) + 0.5207384E+00 ( 14.170eV) + 0.4952349E+00 ( 13.476eV) + 0.4876434E+00 ( 13.270eV) + 0.4718110E+00 ( 12.839eV) + 0.4570604E+00 ( 12.437eV) + 0.4537504E+00 ( 12.347eV) + 0.4339388E+00 ( 11.808eV) + 0.4290571E+00 ( 11.675eV) + 0.4157406E+00 ( 11.313eV) + 0.4109015E+00 ( 11.181eV) + 0.3994709E+00 ( 10.870eV) + 0.3840933E+00 ( 10.452eV) + 0.3589626E+00 ( 9.768eV) + 0.3569814E+00 ( 9.714eV) + 0.3375959E+00 ( 9.187eV) + 0.3278276E+00 ( 8.921eV) + 0.3163295E+00 ( 8.608eV) + 0.2976356E+00 ( 8.099eV) + 0.2974514E+00 ( 8.094eV) + 0.2832759E+00 ( 7.708eV) + 0.2782242E+00 ( 7.571eV) + 0.2527503E+00 ( 6.878eV) + 0.2270720E+00 ( 6.179eV) + 0.2056581E+00 ( 5.596eV) + 0.2020530E+00 ( 5.498eV) + 0.1884202E+00 ( 5.127eV) + 0.1727253E+00 ( 4.700eV) + 0.1588069E+00 ( 4.321eV) + 0.1358769E+00 ( 3.697eV) + -0.7316638E-01 ( -1.991eV) + -0.7762060E-01 ( -2.112eV) + -0.1292987E+00 ( -3.518eV) + -0.1513519E+00 ( -4.119eV) + -0.1521469E+00 ( -4.140eV) + -0.1760947E+00 ( -4.792eV) + -0.1819498E+00 ( -4.951eV) + -0.2468528E+00 ( -6.717eV) + -0.2516833E+00 ( -6.849eV) + -0.2813221E+00 ( -7.655eV) + -0.3035528E+00 ( -8.260eV) + -0.4065726E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00082 -0.00508 0.00977 ) + 2 Si ( -0.00082 0.00508 -0.00977 ) + 3 Si ( 0.00389 0.00646 -0.00641 ) + 4 Si ( -0.00389 -0.00646 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00262 -0.00072 ) + 7 Mg ( 0.01101 -0.00262 0.00072 ) + 8 O ( 0.01087 -0.00078 0.00849 ) + 9 O ( -0.01087 0.00078 -0.00849 ) + 10 O ( 0.01451 0.00219 -0.00128 ) + 11 O ( -0.01451 -0.00219 0.00128 ) + 12 O ( 0.01044 -0.01599 -0.01156 ) + 13 O ( -0.01044 0.01599 0.01156 ) + 14 O ( 0.00273 -0.00318 0.02126 ) + 15 O ( -0.00273 0.00318 -0.02126 ) + 16 O ( -0.04231 -0.02059 0.02530 ) + 17 O ( 0.04231 0.02059 -0.02530 ) + 18 O ( 0.01141 0.00539 -0.01792 ) + 19 O ( -0.01141 -0.00539 0.01792 ) + 20 H ( 0.00325 0.01061 -0.00500 ) + 21 H ( -0.00325 -0.01061 0.00500 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102040E+00 + |F|/nion = 0.485907E-02 + max|Fatom|= 0.534216E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04791 0.03293 -0.03152 ) + ( 0.04825 0.02064 -0.02526 ) + ( -0.02645 -0.01987 0.07739 ) + =================================================== + |S| = 0.12186E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04211 + dE/db = 0.02032 + dE/dc = 0.08080 + dE/dalpha = 0.26309 + dE/dbeta = 0.21554 + dE/dgamma = -0.33117 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304465E+01 + main loop : 0.124323E+02 + epilogue : 0.370350E-01 + total : 0.155140E+02 + cputime/step: 0.248646E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.887012E-01 0.177402E-02 + dot products : 0.171224E+01 0.342449E-01 + geodesic : 0.131357E+01 0.262714E-01 + ffm_dgemm : 0.267533E+00 0.535066E-02 + fmf_dgemm : 0.108364E+01 0.216729E-01 + m_diagonalize : 0.262871E-01 0.525742E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176441E+00 0.352882E-02 + local pseudopotentials : 0.454593E-02 0.909185E-04 + non-local pseudopotentials : 0.234834E+01 0.469668E-01 + hartree potentials : 0.776744E-02 0.155349E-03 + ion-ion interaction : 0.183239E+01 0.366479E-01 + structure factors : 0.839715E-01 0.167943E-02 + phase factors : 0.660419E-04 0.132084E-05 + masking and packing : 0.242677E+00 0.485354E-02 + queue fft : 0.224821E+01 0.449642E-01 + queue fft (serial) : 0.123322E+01 0.246644E-01 + queue fft (message passing): 0.831817E+00 0.166363E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:39:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 155 -208.89924516 7.5D-03 0.30671 0.10820 0.00029 0.00192 12686.5 + ok + + Forcing step in negative mode 1 eval=-2.2D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.22 + Restricting overall step due to uphill motion. alpha= 0.11 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:39:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991602224766 47.99999999999999 8.3977752339592371E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.296 0.873 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.617 b= 10.953 c= 10.043 + alpha= 89.691 beta= 89.818 gamma= 92.963 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:39:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966667E+03 -0.79875E-05 0.57106E-03 + 20 -0.2088966812E+03 -0.11259E-06 0.62034E-06 + 30 -0.2088966814E+03 -0.25245E-08 0.71167E-08 + 40 -0.2088966814E+03 -0.84128E-09 0.41045E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:39:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966814E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2258936544E+02 ( 0.47061E+00/electron) + hartree energy : 0.4598841590E+02 ( 0.95809E+00/electron) + exc-corr energy : -0.5260983404E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009234152E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1483940468E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455384259E+03 ( -0.30321E+01/electron) + V_nl (planewave) : -0.4207468962E+01 ( -0.87656E-01/electron) + V_Coul (planewave) : 0.9197683180E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6803561826E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8477744497E+00 + + orbital energies: + 0.6139363E+00 ( 16.706eV) + 0.5954556E+00 ( 16.203eV) + 0.5780016E+00 ( 15.728eV) + 0.5675964E+00 ( 15.445eV) + 0.5561967E+00 ( 15.135eV) + 0.5354450E+00 ( 14.570eV) + 0.5245180E+00 ( 14.273eV) + 0.5206972E+00 ( 14.169eV) + 0.4954040E+00 ( 13.481eV) + 0.4878456E+00 ( 13.275eV) + 0.4722783E+00 ( 12.851eV) + 0.4578832E+00 ( 12.460eV) + 0.4538806E+00 ( 12.351eV) + 0.4342671E+00 ( 11.817eV) + 0.4283340E+00 ( 11.656eV) + 0.4158454E+00 ( 11.316eV) + 0.4104498E+00 ( 11.169eV) + 0.3997657E+00 ( 10.878eV) + 0.3844247E+00 ( 10.461eV) + 0.3590117E+00 ( 9.769eV) + 0.3575018E+00 ( 9.728eV) + 0.3374525E+00 ( 9.183eV) + 0.3275114E+00 ( 8.912eV) + 0.3168370E+00 ( 8.622eV) + 0.2974019E+00 ( 8.093eV) + 0.2972514E+00 ( 8.089eV) + 0.2832157E+00 ( 7.707eV) + 0.2775240E+00 ( 7.552eV) + 0.2521391E+00 ( 6.861eV) + 0.2268663E+00 ( 6.173eV) + 0.2055960E+00 ( 5.595eV) + 0.2018956E+00 ( 5.494eV) + 0.1882925E+00 ( 5.124eV) + 0.1725122E+00 ( 4.694eV) + 0.1590498E+00 ( 4.328eV) + 0.1357049E+00 ( 3.693eV) + -0.7339558E-01 ( -1.997eV) + -0.7765613E-01 ( -2.113eV) + -0.1287093E+00 ( -3.502eV) + -0.1517093E+00 ( -4.128eV) + -0.1522765E+00 ( -4.144eV) + -0.1763868E+00 ( -4.800eV) + -0.1819564E+00 ( -4.951eV) + -0.2469753E+00 ( -6.721eV) + -0.2522685E+00 ( -6.865eV) + -0.2813626E+00 ( -7.656eV) + -0.3038445E+00 ( -8.268eV) + -0.4067651E+00 ( -11.069eV) + + Total PSPW energy : -0.2088966814E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305685E+01 + main loop : 0.122210E+02 + epilogue : 0.373878E-01 + total : 0.153153E+02 + cputime/step: 0.160803E+00 ( 76 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.934017E-01 0.122897E-02 + dot products : 0.243340E+01 0.320185E-01 + geodesic : 0.218144E+01 0.287032E-01 + ffm_dgemm : 0.402581E+00 0.529712E-02 + fmf_dgemm : 0.174964E+01 0.230216E-01 + m_diagonalize : 0.389249E-01 0.512170E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.267912E+00 0.352516E-02 + local pseudopotentials : 0.609159E-03 0.801526E-05 + non-local pseudopotentials : 0.325636E+01 0.428469E-01 + hartree potentials : 0.122502E-01 0.161187E-03 + ion-ion interaction : 0.117969E+01 0.155222E-01 + structure factors : 0.980380E-01 0.128997E-02 + phase factors : 0.669956E-04 0.881521E-06 + masking and packing : 0.353402E+00 0.465002E-02 + queue fft : 0.349611E+01 0.460014E-01 + queue fft (serial) : 0.187662E+01 0.246924E-01 + queue fft (message passing): 0.132693E+01 0.174596E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:39:57 2011 <<< + Line search: + step= 0.11 grad=-2.4D-02 hess= 4.5D-01 energy= -208.896681 mode=bracket + new step= 0.03 predicted energy= -208.899581 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:39:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.852 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.015 gamma= 92.819 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500913 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965789E+03 -0.41495E-05 0.32650E-03 + 20 -0.2088965866E+03 -0.61005E-07 0.33164E-06 + 30 -0.2088965867E+03 -0.13987E-08 0.39135E-08 + 40 -0.2088965867E+03 -0.92005E-09 0.48043E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965867E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259395516E+02 ( 0.47071E+00/electron) + hartree energy : 0.4596711593E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260642899E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009479989E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483828966E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454838719E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4208299447E+01 ( -0.87673E-01/electron) + V_Coul (planewave) : 0.9193423187E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803100189E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477320791E+00 + + orbital energies: + 0.6141565E+00 ( 16.712eV) + 0.5950963E+00 ( 16.194eV) + 0.5781895E+00 ( 15.733eV) + 0.5673450E+00 ( 15.438eV) + 0.5563337E+00 ( 15.139eV) + 0.5359645E+00 ( 14.584eV) + 0.5247195E+00 ( 14.278eV) + 0.5207941E+00 ( 14.172eV) + 0.4952846E+00 ( 13.477eV) + 0.4876474E+00 ( 13.270eV) + 0.4719951E+00 ( 12.844eV) + 0.4573167E+00 ( 12.444eV) + 0.4537973E+00 ( 12.349eV) + 0.4340428E+00 ( 11.811eV) + 0.4289036E+00 ( 11.671eV) + 0.4157835E+00 ( 11.314eV) + 0.4107948E+00 ( 11.178eV) + 0.3995659E+00 ( 10.873eV) + 0.3841536E+00 ( 10.453eV) + 0.3590273E+00 ( 9.770eV) + 0.3571380E+00 ( 9.718eV) + 0.3376426E+00 ( 9.188eV) + 0.3277045E+00 ( 8.917eV) + 0.3164602E+00 ( 8.611eV) + 0.2975754E+00 ( 8.098eV) + 0.2973995E+00 ( 8.093eV) + 0.2832488E+00 ( 7.708eV) + 0.2780604E+00 ( 7.566eV) + 0.2525790E+00 ( 6.873eV) + 0.2270579E+00 ( 6.179eV) + 0.2055404E+00 ( 5.593eV) + 0.2020467E+00 ( 5.498eV) + 0.1883759E+00 ( 5.126eV) + 0.1727312E+00 ( 4.700eV) + 0.1588283E+00 ( 4.322eV) + 0.1358450E+00 ( 3.697eV) + -0.7322338E-01 ( -1.993eV) + -0.7764014E-01 ( -2.113eV) + -0.1291500E+00 ( -3.514eV) + -0.1514577E+00 ( -4.121eV) + -0.1522017E+00 ( -4.142eV) + -0.1761849E+00 ( -4.794eV) + -0.1819711E+00 ( -4.952eV) + -0.2468790E+00 ( -6.718eV) + -0.2518311E+00 ( -6.853eV) + -0.2813476E+00 ( -7.656eV) + -0.3036441E+00 ( -8.263eV) + -0.4066373E+00 ( -11.065eV) + + Total PSPW energy : -0.2088965867E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304459E+01 + main loop : 0.112388E+02 + epilogue : 0.378258E-01 + total : 0.143212E+02 + cputime/step: 0.156094E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.889120E-01 0.123489E-02 + dot products : 0.218019E+01 0.302804E-01 + geodesic : 0.192283E+01 0.267059E-01 + ffm_dgemm : 0.376495E+00 0.522910E-02 + fmf_dgemm : 0.154901E+01 0.215140E-01 + m_diagonalize : 0.367525E-01 0.510451E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254018E+00 0.352803E-02 + local pseudopotentials : 0.619888E-03 0.860956E-05 + non-local pseudopotentials : 0.292451E+01 0.406182E-01 + hartree potentials : 0.109270E-01 0.151763E-03 + ion-ion interaction : 0.117983E+01 0.163865E-01 + structure factors : 0.955212E-01 0.132668E-02 + phase factors : 0.660419E-04 0.917249E-06 + masking and packing : 0.325777E+00 0.452468E-02 + queue fft : 0.327010E+01 0.454180E-01 + queue fft (serial) : 0.177756E+01 0.246884E-01 + queue fft (message passing): 0.122264E+01 0.169811E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:40:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:40:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995859701233 48.00000000000001 4.1402987669414415E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.066 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497213 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943890E+03 -0.26275E-06 0.21061E-04 + 20 -0.2088943895E+03 -0.40474E-08 0.19403E-07 + 30 -0.2088943895E+03 -0.86652E-09 0.11944E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943895E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259524438E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595953961E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260509675E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009542043E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483726896E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454638182E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203499459E+01 ( -0.87573E-01/electron) + V_Coul (planewave) : 0.9191907923E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802920682E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477129151E+00 + + orbital energies: + 0.6141817E+00 ( 16.713eV) + 0.5949545E+00 ( 16.190eV) + 0.5782635E+00 ( 15.735eV) + 0.5675275E+00 ( 15.443eV) + 0.5563739E+00 ( 15.140eV) + 0.5361161E+00 ( 14.589eV) + 0.5247798E+00 ( 14.280eV) + 0.5208001E+00 ( 14.172eV) + 0.4952549E+00 ( 13.477eV) + 0.4875710E+00 ( 13.268eV) + 0.4719389E+00 ( 12.842eV) + 0.4571774E+00 ( 12.441eV) + 0.4537685E+00 ( 12.348eV) + 0.4339987E+00 ( 11.810eV) + 0.4290194E+00 ( 11.674eV) + 0.4157526E+00 ( 11.313eV) + 0.4108607E+00 ( 11.180eV) + 0.3994959E+00 ( 10.871eV) + 0.3841106E+00 ( 10.452eV) + 0.3590430E+00 ( 9.770eV) + 0.3570519E+00 ( 9.716eV) + 0.3376988E+00 ( 9.189eV) + 0.3277369E+00 ( 8.918eV) + 0.3163862E+00 ( 8.609eV) + 0.2976746E+00 ( 8.100eV) + 0.2974402E+00 ( 8.094eV) + 0.2832698E+00 ( 7.708eV) + 0.2781912E+00 ( 7.570eV) + 0.2526762E+00 ( 6.876eV) + 0.2271005E+00 ( 6.180eV) + 0.2056268E+00 ( 5.595eV) + 0.2021049E+00 ( 5.500eV) + 0.1883808E+00 ( 5.126eV) + 0.1727904E+00 ( 4.702eV) + 0.1587838E+00 ( 4.321eV) + 0.1358694E+00 ( 3.697eV) + -0.7320854E-01 ( -1.992eV) + -0.7765729E-01 ( -2.113eV) + -0.1292885E+00 ( -3.518eV) + -0.1514209E+00 ( -4.120eV) + -0.1522071E+00 ( -4.142eV) + -0.1761586E+00 ( -4.794eV) + -0.1819922E+00 ( -4.952eV) + -0.2468863E+00 ( -6.718eV) + -0.2517417E+00 ( -6.850eV) + -0.2813530E+00 ( -7.656eV) + -0.3036125E+00 ( -8.262eV) + -0.4066222E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943895E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306867E+01 + main loop : 0.887981E+01 + epilogue : 0.367999E-01 + total : 0.119853E+02 + cputime/step: 0.161451E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.686584E-01 0.124833E-02 + dot products : 0.174841E+01 0.317892E-01 + geodesic : 0.151653E+01 0.275734E-01 + ffm_dgemm : 0.292321E+00 0.531493E-02 + fmf_dgemm : 0.126679E+01 0.230326E-01 + m_diagonalize : 0.286963E-01 0.521751E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193772E+00 0.352312E-02 + local pseudopotentials : 0.632048E-03 0.114918E-04 + non-local pseudopotentials : 0.237728E+01 0.432232E-01 + hartree potentials : 0.890899E-02 0.161982E-03 + ion-ion interaction : 0.884776E+00 0.160868E-01 + structure factors : 0.723946E-01 0.131627E-02 + phase factors : 0.679493E-04 0.123544E-05 + masking and packing : 0.259796E+00 0.472356E-02 + queue fft : 0.253664E+01 0.461207E-01 + queue fft (serial) : 0.135989E+01 0.247253E-01 + queue fft (message passing): 0.964364E+00 0.175339E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:40:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:40:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.099 gamma= 92.758 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494802 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067472E+03 -0.52542E-06 0.26749E-04 + 20 -0.2089067482E+03 -0.62887E-08 0.21490E-07 + 30 -0.2089067482E+03 -0.90648E-09 0.27418E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067482E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259365098E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596677106E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260692164E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009583253E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484011433E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454890732E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220342463E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193354213E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803161885E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477528510E+00 + + orbital energies: + 0.6142702E+00 ( 16.715eV) + 0.5948817E+00 ( 16.188eV) + 0.5784426E+00 ( 15.740eV) + 0.5674344E+00 ( 15.441eV) + 0.5562617E+00 ( 15.137eV) + 0.5354547E+00 ( 14.571eV) + 0.5244954E+00 ( 14.272eV) + 0.5206684E+00 ( 14.168eV) + 0.4952047E+00 ( 13.475eV) + 0.4877555E+00 ( 13.273eV) + 0.4718837E+00 ( 12.841eV) + 0.4570184E+00 ( 12.436eV) + 0.4537115E+00 ( 12.346eV) + 0.4338796E+00 ( 11.807eV) + 0.4292111E+00 ( 11.680eV) + 0.4156549E+00 ( 11.311eV) + 0.4108470E+00 ( 11.180eV) + 0.3994913E+00 ( 10.871eV) + 0.3840811E+00 ( 10.451eV) + 0.3589280E+00 ( 9.767eV) + 0.3569342E+00 ( 9.713eV) + 0.3375290E+00 ( 9.185eV) + 0.3278761E+00 ( 8.922eV) + 0.3162139E+00 ( 8.605eV) + 0.2974470E+00 ( 8.094eV) + 0.2974324E+00 ( 8.094eV) + 0.2831954E+00 ( 7.706eV) + 0.2783303E+00 ( 7.574eV) + 0.2528548E+00 ( 6.881eV) + 0.2270794E+00 ( 6.179eV) + 0.2056761E+00 ( 5.597eV) + 0.2019853E+00 ( 5.496eV) + 0.1883501E+00 ( 5.125eV) + 0.1727297E+00 ( 4.700eV) + 0.1587080E+00 ( 4.319eV) + 0.1358232E+00 ( 3.696eV) + -0.7308893E-01 ( -1.989eV) + -0.7754568E-01 ( -2.110eV) + -0.1292766E+00 ( -3.518eV) + -0.1512631E+00 ( -4.116eV) + -0.1520697E+00 ( -4.138eV) + -0.1760512E+00 ( -4.791eV) + -0.1819170E+00 ( -4.950eV) + -0.2467875E+00 ( -6.715eV) + -0.2515838E+00 ( -6.846eV) + -0.2812745E+00 ( -7.654eV) + -0.3035132E+00 ( -8.259eV) + -0.4065439E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067482E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304505E+01 + main loop : 0.895424E+01 + epilogue : 0.364749E-01 + total : 0.120358E+02 + cputime/step: 0.159897E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.689976E-01 0.123210E-02 + dot products : 0.182344E+01 0.325615E-01 + geodesic : 0.162682E+01 0.290504E-01 + ffm_dgemm : 0.302478E+00 0.540139E-02 + fmf_dgemm : 0.122288E+01 0.218371E-01 + m_diagonalize : 0.295687E-01 0.528012E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197458E+00 0.352603E-02 + local pseudopotentials : 0.581980E-03 0.103925E-04 + non-local pseudopotentials : 0.229863E+01 0.410470E-01 + hartree potentials : 0.893116E-02 0.159485E-03 + ion-ion interaction : 0.884855E+00 0.158010E-01 + structure factors : 0.733831E-01 0.131041E-02 + phase factors : 0.622272E-04 0.111120E-05 + masking and packing : 0.255681E+00 0.456572E-02 + queue fft : 0.255303E+01 0.455898E-01 + queue fft (serial) : 0.138046E+01 0.246511E-01 + queue fft (message passing): 0.953334E+00 0.170238E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:40:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:40:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995906459428 48.00000000000001 4.0935405721143070E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.839 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.133 gamma= 92.733 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492436 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006009E+03 -0.21637E-06 0.14172E-04 + 20 -0.2089006013E+03 -0.33238E-08 0.14756E-07 + 30 -0.2089006013E+03 -0.97010E-09 0.70198E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006013E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259469769E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595693043E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260513191E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009624335E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483837076E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454620815E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211592391E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9191386086E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802919688E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477279072E+00 + + orbital energies: + 0.6144027E+00 ( 16.719eV) + 0.5947671E+00 ( 16.185eV) + 0.5786366E+00 ( 15.746eV) + 0.5675569E+00 ( 15.444eV) + 0.5563025E+00 ( 15.138eV) + 0.5354710E+00 ( 14.571eV) + 0.5245978E+00 ( 14.275eV) + 0.5206559E+00 ( 14.168eV) + 0.4953485E+00 ( 13.479eV) + 0.4877833E+00 ( 13.273eV) + 0.4718947E+00 ( 12.841eV) + 0.4569310E+00 ( 12.434eV) + 0.4537883E+00 ( 12.348eV) + 0.4339157E+00 ( 11.808eV) + 0.4293127E+00 ( 11.682eV) + 0.4156160E+00 ( 11.310eV) + 0.4108611E+00 ( 11.180eV) + 0.3995007E+00 ( 10.871eV) + 0.3840192E+00 ( 10.450eV) + 0.3589491E+00 ( 9.768eV) + 0.3568506E+00 ( 9.710eV) + 0.3375849E+00 ( 9.186eV) + 0.3279287E+00 ( 8.923eV) + 0.3161268E+00 ( 8.602eV) + 0.2974966E+00 ( 8.095eV) + 0.2974619E+00 ( 8.094eV) + 0.2831742E+00 ( 7.706eV) + 0.2784197E+00 ( 7.576eV) + 0.2529170E+00 ( 6.882eV) + 0.2272719E+00 ( 6.184eV) + 0.2057194E+00 ( 5.598eV) + 0.2020050E+00 ( 5.497eV) + 0.1883317E+00 ( 5.125eV) + 0.1727233E+00 ( 4.700eV) + 0.1586042E+00 ( 4.316eV) + 0.1358076E+00 ( 3.696eV) + -0.7312590E-01 ( -1.990eV) + -0.7759697E-01 ( -2.112eV) + -0.1293915E+00 ( -3.521eV) + -0.1512826E+00 ( -4.117eV) + -0.1521211E+00 ( -4.139eV) + -0.1760649E+00 ( -4.791eV) + -0.1819622E+00 ( -4.951eV) + -0.2468424E+00 ( -6.717eV) + -0.2515809E+00 ( -6.846eV) + -0.2813198E+00 ( -7.655eV) + -0.3035221E+00 ( -8.259eV) + -0.4065748E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006013E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305906E+01 + main loop : 0.849456E+01 + epilogue : 0.389559E-01 + total : 0.115926E+02 + cputime/step: 0.160275E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.658224E-01 0.124193E-02 + dot products : 0.169208E+01 0.319260E-01 + geodesic : 0.141124E+01 0.266271E-01 + ffm_dgemm : 0.281536E+00 0.531200E-02 + fmf_dgemm : 0.116654E+01 0.220102E-01 + m_diagonalize : 0.275381E-01 0.519586E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186848E+00 0.352543E-02 + local pseudopotentials : 0.637054E-03 0.120199E-04 + non-local pseudopotentials : 0.226844E+01 0.428008E-01 + hartree potentials : 0.808525E-02 0.152552E-03 + ion-ion interaction : 0.884761E+00 0.166936E-01 + structure factors : 0.721517E-01 0.136135E-02 + phase factors : 0.650883E-04 0.122808E-05 + masking and packing : 0.241904E+00 0.456422E-02 + queue fft : 0.242756E+01 0.458030E-01 + queue fft (serial) : 0.130520E+01 0.246263E-01 + queue fft (message passing): 0.917210E+00 0.173058E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:40:47 2011 <<< +warning: line search wanted E= -208.899581 found E= -208.896587 Flipped sign to alpha=-0.01 + + -------- + Step 156 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06210604 5.24424392 3.33529884 + 2 Si 14.0000 4.11552034 5.44327746 7.50682523 + 3 Si 14.0000 1.09445177 9.73304450 4.37993046 + 4 Si 14.0000 4.08317462 0.95447688 6.46219361 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79889839 7.61546105 8.96598543 + 7 Mg 12.0000 4.37872800 3.07206033 1.87613864 + 8 O 8.0000 1.00163185 8.18842996 1.87112891 + 9 O 8.0000 4.17599453 2.49909142 8.97099516 + 10 O 8.0000 3.57188808 6.66442267 4.34273063 + 11 O 8.0000 1.60573830 4.02309871 6.49939344 + 12 O 8.0000 1.60398177 4.40249793 0.47303218 + 13 O 8.0000 3.57364461 6.28502345 10.36909189 + 14 O 8.0000 1.71978196 1.35578735 2.72337868 + 15 O 8.0000 3.45784443 9.33173403 8.11874539 + 16 O 8.0000 4.50990223 10.30425168 3.95720259 + 17 O 8.0000 0.66772415 0.38326970 6.88492148 + 18 O 8.0000 -0.01927598 7.30366496 5.85511664 + 19 O 8.0000 5.19690237 3.38385642 4.98700743 + 20 H 1.0000 4.44256622 7.11893236 2.64116633 + 21 H 1.0000 0.73506017 3.56858902 8.20095774 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.099 gamma= 92.758 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:40:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.099 gamma= 92.758 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494802 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067477E+03 -0.26029E-06 0.14921E-04 + 20 -0.2089067482E+03 -0.35087E-08 0.17858E-07 + 30 -0.2089067482E+03 -0.80050E-09 0.10568E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067482E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259365592E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596677580E+02 ( 0.95764E+00/electron) + exc-corr energy : -0.5260692226E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009583253E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484011472E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454890835E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220340126E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193355160E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803161927E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477528217E+00 + + orbital energies: + 0.6142705E+00 ( 16.715eV) + 0.5948816E+00 ( 16.188eV) + 0.5784423E+00 ( 15.740eV) + 0.5674345E+00 ( 15.441eV) + 0.5562619E+00 ( 15.137eV) + 0.5354546E+00 ( 14.571eV) + 0.5244955E+00 ( 14.272eV) + 0.5206682E+00 ( 14.168eV) + 0.4952048E+00 ( 13.475eV) + 0.4877555E+00 ( 13.273eV) + 0.4718841E+00 ( 12.841eV) + 0.4570187E+00 ( 12.436eV) + 0.4537113E+00 ( 12.346eV) + 0.4338796E+00 ( 11.807eV) + 0.4292111E+00 ( 11.680eV) + 0.4156546E+00 ( 11.311eV) + 0.4108469E+00 ( 11.180eV) + 0.3994911E+00 ( 10.871eV) + 0.3840810E+00 ( 10.451eV) + 0.3589284E+00 ( 9.767eV) + 0.3569340E+00 ( 9.713eV) + 0.3375289E+00 ( 9.185eV) + 0.3278762E+00 ( 8.922eV) + 0.3162136E+00 ( 8.605eV) + 0.2974468E+00 ( 8.094eV) + 0.2974325E+00 ( 8.094eV) + 0.2831957E+00 ( 7.706eV) + 0.2783303E+00 ( 7.574eV) + 0.2528548E+00 ( 6.881eV) + 0.2270794E+00 ( 6.179eV) + 0.2056763E+00 ( 5.597eV) + 0.2019852E+00 ( 5.496eV) + 0.1883504E+00 ( 5.125eV) + 0.1727303E+00 ( 4.700eV) + 0.1587084E+00 ( 4.319eV) + 0.1358236E+00 ( 3.696eV) + -0.7308911E-01 ( -1.989eV) + -0.7754595E-01 ( -2.110eV) + -0.1292767E+00 ( -3.518eV) + -0.1512632E+00 ( -4.116eV) + -0.1520699E+00 ( -4.138eV) + -0.1760509E+00 ( -4.791eV) + -0.1819167E+00 ( -4.950eV) + -0.2467876E+00 ( -6.715eV) + -0.2515836E+00 ( -6.846eV) + -0.2812746E+00 ( -7.654eV) + -0.3035129E+00 ( -8.259eV) + -0.4065435E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067482E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00068 -0.00521 0.00988 ) + 2 Si ( -0.00068 0.00521 -0.00988 ) + 3 Si ( 0.00230 0.00558 -0.00569 ) + 4 Si ( -0.00230 -0.00558 0.00569 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01089 0.00281 -0.00064 ) + 7 Mg ( 0.01089 -0.00281 0.00064 ) + 8 O ( 0.01638 0.00231 0.00579 ) + 9 O ( -0.01638 -0.00231 -0.00579 ) + 10 O ( 0.00784 -0.00127 0.00192 ) + 11 O ( -0.00784 0.00127 -0.00192 ) + 12 O ( 0.00223 -0.02056 -0.00761 ) + 13 O ( -0.00223 0.02056 0.00761 ) + 14 O ( 0.00327 -0.00260 0.02101 ) + 15 O ( -0.00327 0.00260 -0.02101 ) + 16 O ( -0.04074 -0.01996 0.02460 ) + 17 O ( 0.04074 0.01996 -0.02460 ) + 18 O ( 0.00825 0.00352 -0.01649 ) + 19 O ( -0.00825 -0.00352 0.01649 ) + 20 H ( 0.00352 0.01080 -0.00520 ) + 21 H ( -0.00352 -0.01080 0.00520 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980945E-01 + |F|/nion = 0.467116E-02 + max|Fatom|= 0.516074E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04687 0.03256 -0.03123 ) + ( 0.04778 0.02079 -0.02483 ) + ( -0.02609 -0.01952 0.07771 ) + =================================================== + |S| = 0.12110E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04116 + dE/db = 0.02047 + dE/dc = 0.08107 + dE/dalpha = 0.25862 + dE/dbeta = 0.21223 + dE/dgamma = -0.32769 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305512E+01 + main loop : 0.132173E+02 + epilogue : 0.370188E-01 + total : 0.163094E+02 + cputime/step: 0.236023E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.946865E-01 0.169083E-02 + dot products : 0.193301E+01 0.345180E-01 + geodesic : 0.154094E+01 0.275168E-01 + ffm_dgemm : 0.287131E+00 0.512734E-02 + fmf_dgemm : 0.115732E+01 0.206664E-01 + m_diagonalize : 0.286312E-01 0.511272E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197657E+00 0.352958E-02 + local pseudopotentials : 0.432181E-02 0.771752E-04 + non-local pseudopotentials : 0.252246E+01 0.450438E-01 + hartree potentials : 0.827932E-02 0.147845E-03 + ion-ion interaction : 0.182977E+01 0.326745E-01 + structure factors : 0.879202E-01 0.157000E-02 + phase factors : 0.600815E-04 0.107288E-05 + masking and packing : 0.267080E+00 0.476928E-02 + queue fft : 0.250529E+01 0.447374E-01 + queue fft (serial) : 0.138267E+01 0.246905E-01 + queue fft (message passing): 0.915143E+00 0.163418E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:41:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 156 -208.90674821 -7.5D-03 0.29769 0.10496 0.00028 0.00185 12768.1 + ok + + Forcing step in negative mode 1 eval=-2.4D+03 grad= 7.8D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.21 + Restricting overall step due to uphill motion. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:41:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979386436488 48.00000000000001 2.0613563511773236E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.312 0.896 > + a2=< -0.083 10.952 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.085 -0.003 0.620 > + lattice: a= 6.618 b= 10.953 c= 10.043 + alpha= 89.684 beta= 89.617 gamma= 93.097 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62533560 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:41:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089035617E+03 -0.26196E-04 0.17436E-02 + 20 -0.2089036098E+03 -0.38710E-06 0.20118E-05 + 30 -0.2089036107E+03 -0.90109E-08 0.25680E-07 + 40 -0.2089036107E+03 -0.70757E-09 0.27121E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:41:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089036107E+03 ( -0.99478E+01/ion) + total orbital energy: 0.2258076612E+02 ( 0.47043E+00/electron) + hartree energy : 0.4601241634E+02 ( 0.95859E+00/electron) + exc-corr energy : -0.5261405744E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2008992364E+03 ( -0.95666E+01/ion) + + kinetic (planewave) : 0.1484201837E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1456072876E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4215629251E+01 ( -0.87826E-01/electron) + V_Coul (planewave) : 0.9202483268E+02 ( 0.19172E+01/electron) + V_xc. (planewave) : -0.6804133343E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8478591957E+00 + + orbital energies: + 0.6134550E+00 ( 16.693eV) + 0.5955949E+00 ( 16.207eV) + 0.5775865E+00 ( 15.717eV) + 0.5676390E+00 ( 15.446eV) + 0.5561220E+00 ( 15.133eV) + 0.5349926E+00 ( 14.558eV) + 0.5240754E+00 ( 14.261eV) + 0.5206112E+00 ( 14.167eV) + 0.4952379E+00 ( 13.476eV) + 0.4880980E+00 ( 13.282eV) + 0.4725175E+00 ( 12.858eV) + 0.4585752E+00 ( 12.479eV) + 0.4540466E+00 ( 12.355eV) + 0.4344016E+00 ( 11.821eV) + 0.4275169E+00 ( 11.633eV) + 0.4160096E+00 ( 11.320eV) + 0.4102312E+00 ( 11.163eV) + 0.3997507E+00 ( 10.878eV) + 0.3845951E+00 ( 10.465eV) + 0.3587937E+00 ( 9.763eV) + 0.3579087E+00 ( 9.739eV) + 0.3370878E+00 ( 9.173eV) + 0.3271788E+00 ( 8.903eV) + 0.3170190E+00 ( 8.627eV) + 0.2973112E+00 ( 8.090eV) + 0.2970217E+00 ( 8.082eV) + 0.2830736E+00 ( 7.703eV) + 0.2770281E+00 ( 7.538eV) + 0.2518534E+00 ( 6.853eV) + 0.2265418E+00 ( 6.165eV) + 0.2054831E+00 ( 5.592eV) + 0.2017234E+00 ( 5.489eV) + 0.1883323E+00 ( 5.125eV) + 0.1722610E+00 ( 4.687eV) + 0.1593023E+00 ( 4.335eV) + 0.1356072E+00 ( 3.690eV) + -0.7348452E-01 ( -2.000eV) + -0.7759945E-01 ( -2.112eV) + -0.1282592E+00 ( -3.490eV) + -0.1519158E+00 ( -4.134eV) + -0.1523200E+00 ( -4.145eV) + -0.1766251E+00 ( -4.806eV) + -0.1819524E+00 ( -4.951eV) + -0.2470110E+00 ( -6.722eV) + -0.2526912E+00 ( -6.876eV) + -0.2813604E+00 ( -7.656eV) + -0.3040615E+00 ( -8.274eV) + -0.4069202E+00 ( -11.073eV) + + Total PSPW energy : -0.2089036107E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306382E+01 + main loop : 0.134434E+02 + epilogue : 0.369930E-01 + total : 0.165442E+02 + cputime/step: 0.158158E+00 ( 85 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103272E+00 0.121497E-02 + dot products : 0.270393E+01 0.318110E-01 + geodesic : 0.236248E+01 0.277939E-01 + ffm_dgemm : 0.440719E+00 0.518493E-02 + fmf_dgemm : 0.193162E+01 0.227249E-01 + m_diagonalize : 0.422122E-01 0.496615E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299812E+00 0.352720E-02 + local pseudopotentials : 0.643969E-03 0.757610E-05 + non-local pseudopotentials : 0.363516E+01 0.427665E-01 + hartree potentials : 0.131264E-01 0.154428E-03 + ion-ion interaction : 0.118048E+01 0.138880E-01 + structure factors : 0.103822E+00 0.122143E-02 + phase factors : 0.720024E-04 0.847087E-06 + masking and packing : 0.393690E+00 0.463165E-02 + queue fft : 0.392814E+01 0.462134E-01 + queue fft (serial) : 0.210281E+01 0.247389E-01 + queue fft (message passing): 0.149349E+01 0.175705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:41:20 2011 <<< + Line search: + step= 0.18 grad=-2.4D-02 hess= 2.2D-01 energy= -208.903611 mode=bracket + new step= 0.05 predicted energy= -208.907379 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:41:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991517602526 48.00000000000001 8.4823974738412744E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.858 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.697 beta= 89.959 gamma= 92.856 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505125 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:41:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088970446E+03 -0.12468E-04 0.90158E-03 + 20 -0.2088970678E+03 -0.18854E-06 0.97784E-06 + 30 -0.2088970682E+03 -0.44706E-08 0.12643E-07 + 40 -0.2088970682E+03 -0.82407E-09 0.99666E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:41:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088970682E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259207755E+02 ( 0.47067E+00/electron) + hartree energy : 0.4597261639E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5260731520E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009414202E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483867288E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454986743E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4209003786E+01 ( -0.87688E-01/electron) + V_Coul (planewave) : 0.9194523277E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803220601E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477486651E+00 + + orbital energies: + 0.6140914E+00 ( 16.710eV) + 0.5951793E+00 ( 16.196eV) + 0.5781287E+00 ( 15.732eV) + 0.5673969E+00 ( 15.440eV) + 0.5562833E+00 ( 15.137eV) + 0.5358262E+00 ( 14.581eV) + 0.5246494E+00 ( 14.277eV) + 0.5207656E+00 ( 14.171eV) + 0.4953097E+00 ( 13.478eV) + 0.4876963E+00 ( 13.271eV) + 0.4720361E+00 ( 12.845eV) + 0.4574616E+00 ( 12.448eV) + 0.4538274E+00 ( 12.349eV) + 0.4340963E+00 ( 11.812eV) + 0.4287449E+00 ( 11.667eV) + 0.4157838E+00 ( 11.314eV) + 0.4106963E+00 ( 11.176eV) + 0.3996193E+00 ( 10.874eV) + 0.3842228E+00 ( 10.455eV) + 0.3590060E+00 ( 9.769eV) + 0.3572265E+00 ( 9.721eV) + 0.3375793E+00 ( 9.186eV) + 0.3276424E+00 ( 8.916eV) + 0.3165340E+00 ( 8.613eV) + 0.2974835E+00 ( 8.095eV) + 0.2973943E+00 ( 8.093eV) + 0.2832388E+00 ( 7.707eV) + 0.2779152E+00 ( 7.563eV) + 0.2524582E+00 ( 6.870eV) + 0.2270025E+00 ( 6.177eV) + 0.2055419E+00 ( 5.593eV) + 0.2019985E+00 ( 5.497eV) + 0.1883491E+00 ( 5.125eV) + 0.1726659E+00 ( 4.699eV) + 0.1588779E+00 ( 4.323eV) + 0.1358004E+00 ( 3.695eV) + -0.7327392E-01 ( -1.994eV) + -0.7763888E-01 ( -2.113eV) + -0.1290392E+00 ( -3.511eV) + -0.1515288E+00 ( -4.123eV) + -0.1522220E+00 ( -4.142eV) + -0.1762445E+00 ( -4.796eV) + -0.1819696E+00 ( -4.952eV) + -0.2469034E+00 ( -6.719eV) + -0.2519529E+00 ( -6.856eV) + -0.2813530E+00 ( -7.656eV) + -0.3036917E+00 ( -8.264eV) + -0.4066728E+00 ( -11.066eV) + + Total PSPW energy : -0.2088970682E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306122E+01 + main loop : 0.123495E+02 + epilogue : 0.363379E-01 + total : 0.154471E+02 + cputime/step: 0.158327E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.959935E-01 0.123069E-02 + dot products : 0.250110E+01 0.320654E-01 + geodesic : 0.217392E+01 0.278708E-01 + ffm_dgemm : 0.415350E+00 0.532500E-02 + fmf_dgemm : 0.172276E+01 0.220867E-01 + m_diagonalize : 0.396774E-01 0.508684E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274954E+00 0.352505E-02 + local pseudopotentials : 0.583887E-03 0.748573E-05 + non-local pseudopotentials : 0.327091E+01 0.419347E-01 + hartree potentials : 0.122826E-01 0.157469E-03 + ion-ion interaction : 0.117972E+01 0.151246E-01 + structure factors : 0.998139E-01 0.127967E-02 + phase factors : 0.691414E-04 0.886428E-06 + masking and packing : 0.349253E+00 0.447760E-02 + queue fft : 0.357215E+01 0.457968E-01 + queue fft (serial) : 0.192107E+01 0.246292E-01 + queue fft (message passing): 0.134962E+01 0.173029E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:41:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:41:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995837266223 48.00000000000000 4.1627337772354167E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.064 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497311 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:41:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943919E+03 -0.10206E-05 0.85146E-04 + 20 -0.2088943938E+03 -0.15552E-07 0.77719E-07 + 30 -0.2088943938E+03 -0.74013E-09 0.88586E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:41:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943938E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259507273E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595945363E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260507996E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009541183E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483725920E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454637680E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203473272E+01 ( -0.87572E-01/electron) + V_Coul (planewave) : 0.9191890725E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802918528E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477139718E+00 + + orbital energies: + 0.6141785E+00 ( 16.713eV) + 0.5949517E+00 ( 16.190eV) + 0.5782631E+00 ( 15.735eV) + 0.5675277E+00 ( 15.443eV) + 0.5563699E+00 ( 15.140eV) + 0.5361136E+00 ( 14.589eV) + 0.5247761E+00 ( 14.280eV) + 0.5207981E+00 ( 14.172eV) + 0.4952522E+00 ( 13.477eV) + 0.4875696E+00 ( 13.268eV) + 0.4719372E+00 ( 12.842eV) + 0.4571774E+00 ( 12.441eV) + 0.4537695E+00 ( 12.348eV) + 0.4339982E+00 ( 11.810eV) + 0.4290163E+00 ( 11.674eV) + 0.4157489E+00 ( 11.313eV) + 0.4108577E+00 ( 11.180eV) + 0.3994950E+00 ( 10.871eV) + 0.3841111E+00 ( 10.452eV) + 0.3590408E+00 ( 9.770eV) + 0.3570499E+00 ( 9.716eV) + 0.3376970E+00 ( 9.189eV) + 0.3277326E+00 ( 8.918eV) + 0.3163875E+00 ( 8.609eV) + 0.2976720E+00 ( 8.100eV) + 0.2974387E+00 ( 8.094eV) + 0.2832687E+00 ( 7.708eV) + 0.2781892E+00 ( 7.570eV) + 0.2526730E+00 ( 6.876eV) + 0.2270979E+00 ( 6.180eV) + 0.2056262E+00 ( 5.595eV) + 0.2021030E+00 ( 5.500eV) + 0.1883796E+00 ( 5.126eV) + 0.1727880E+00 ( 4.702eV) + 0.1587828E+00 ( 4.321eV) + 0.1358676E+00 ( 3.697eV) + -0.7321069E-01 ( -1.992eV) + -0.7765725E-01 ( -2.113eV) + -0.1292899E+00 ( -3.518eV) + -0.1514234E+00 ( -4.120eV) + -0.1522088E+00 ( -4.142eV) + -0.1761620E+00 ( -4.794eV) + -0.1819941E+00 ( -4.952eV) + -0.2468871E+00 ( -6.718eV) + -0.2517456E+00 ( -6.850eV) + -0.2813546E+00 ( -7.656eV) + -0.3036128E+00 ( -8.262eV) + -0.4066240E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943938E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305772E+01 + main loop : 0.100900E+02 + epilogue : 0.363541E-01 + total : 0.131841E+02 + cputime/step: 0.160159E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.777292E-01 0.123380E-02 + dot products : 0.203248E+01 0.322616E-01 + geodesic : 0.182781E+01 0.290128E-01 + ffm_dgemm : 0.344819E+00 0.547332E-02 + fmf_dgemm : 0.148001E+01 0.234922E-01 + m_diagonalize : 0.332892E-01 0.528400E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.221966E+00 0.352326E-02 + local pseudopotentials : 0.622034E-03 0.987356E-05 + non-local pseudopotentials : 0.268521E+01 0.426224E-01 + hartree potentials : 0.101643E-01 0.161337E-03 + ion-ion interaction : 0.884924E+00 0.140464E-01 + structure factors : 0.767877E-01 0.121885E-02 + phase factors : 0.627041E-04 0.995303E-06 + masking and packing : 0.293554E+00 0.465959E-02 + queue fft : 0.290470E+01 0.461063E-01 + queue fft (serial) : 0.155858E+01 0.247394E-01 + queue fft (message passing): 0.110267E+01 0.175027E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:41:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:41:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995884106330 48.00000000000001 4.1158936696206183E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.839 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.134 gamma= 92.733 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492340 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:41:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005945E+03 -0.12834E-05 0.58433E-04 + 20 -0.2089005968E+03 -0.16180E-07 0.65891E-07 + 30 -0.2089005968E+03 -0.71965E-09 0.95269E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:42:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005968E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259487152E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595701817E+02 ( 0.95744E+00/electron) + exc-corr energy : -0.5260514809E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009625195E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483838095E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454621391E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211617744E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9191403634E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802921750E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477268403E+00 + + orbital energies: + 0.6144060E+00 ( 16.719eV) + 0.5947692E+00 ( 16.185eV) + 0.5786364E+00 ( 15.746eV) + 0.5675564E+00 ( 15.444eV) + 0.5563067E+00 ( 15.138eV) + 0.5354734E+00 ( 14.571eV) + 0.5246015E+00 ( 14.275eV) + 0.5206577E+00 ( 14.168eV) + 0.4953513E+00 ( 13.479eV) + 0.4877846E+00 ( 13.273eV) + 0.4718967E+00 ( 12.841eV) + 0.4569309E+00 ( 12.434eV) + 0.4537871E+00 ( 12.348eV) + 0.4339165E+00 ( 11.808eV) + 0.4293159E+00 ( 11.682eV) + 0.4156195E+00 ( 11.310eV) + 0.4108641E+00 ( 11.180eV) + 0.3995014E+00 ( 10.871eV) + 0.3840186E+00 ( 10.450eV) + 0.3589517E+00 ( 9.768eV) + 0.3568522E+00 ( 9.711eV) + 0.3375864E+00 ( 9.186eV) + 0.3279333E+00 ( 8.924eV) + 0.3161253E+00 ( 8.602eV) + 0.2974980E+00 ( 8.095eV) + 0.2974646E+00 ( 8.094eV) + 0.2831753E+00 ( 7.706eV) + 0.2784219E+00 ( 7.576eV) + 0.2529201E+00 ( 6.882eV) + 0.2272746E+00 ( 6.185eV) + 0.2057203E+00 ( 5.598eV) + 0.2020072E+00 ( 5.497eV) + 0.1883330E+00 ( 5.125eV) + 0.1727262E+00 ( 4.700eV) + 0.1586054E+00 ( 4.316eV) + 0.1358097E+00 ( 3.696eV) + -0.7312423E-01 ( -1.990eV) + -0.7759727E-01 ( -2.112eV) + -0.1293905E+00 ( -3.521eV) + -0.1512799E+00 ( -4.117eV) + -0.1521190E+00 ( -4.139eV) + -0.1760616E+00 ( -4.791eV) + -0.1819600E+00 ( -4.951eV) + -0.2468420E+00 ( -6.717eV) + -0.2515770E+00 ( -6.846eV) + -0.2813179E+00 ( -7.655eV) + -0.3035214E+00 ( -8.259eV) + -0.4065726E+00 ( -11.063eV) + + Total PSPW energy : -0.2089005968E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305769E+01 + main loop : 0.978638E+01 + epilogue : 0.407679E-01 + total : 0.128848E+02 + cputime/step: 0.152912E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.802960E-01 0.125463E-02 + dot products : 0.190673E+01 0.297926E-01 + geodesic : 0.175518E+01 0.274247E-01 + ffm_dgemm : 0.347031E+00 0.542236E-02 + fmf_dgemm : 0.141894E+01 0.221710E-01 + m_diagonalize : 0.332730E-01 0.519890E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.226014E+00 0.353147E-02 + local pseudopotentials : 0.645876E-03 0.100918E-04 + non-local pseudopotentials : 0.249429E+01 0.389734E-01 + hartree potentials : 0.930142E-02 0.145335E-03 + ion-ion interaction : 0.885382E+00 0.138341E-01 + structure factors : 0.822225E-01 0.128473E-02 + phase factors : 0.751019E-04 0.117347E-05 + masking and packing : 0.309885E+00 0.484195E-02 + queue fft : 0.293163E+01 0.458067E-01 + queue fft (serial) : 0.158645E+01 0.247883E-01 + queue fft (message passing): 0.110909E+01 0.173295E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:42:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:42:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990966466058 47.99999999999999 9.0335339415048566E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.064 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497311 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944002E+03 -0.12294E-05 0.54140E-04 + 20 -0.2088944024E+03 -0.15034E-07 0.61423E-07 + 30 -0.2088944024E+03 -0.64328E-09 0.84294E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:42:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944024E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259510573E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595878468E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5260503791E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009548146E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483724297E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454623695E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203394865E+01 ( -0.87571E-01/electron) + V_Coul (planewave) : 0.9191756937E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802912897E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477135827E+00 + + orbital energies: + 0.6141816E+00 ( 16.713eV) + 0.5949391E+00 ( 16.189eV) + 0.5782674E+00 ( 15.736eV) + 0.5675206E+00 ( 15.443eV) + 0.5563620E+00 ( 15.139eV) + 0.5361141E+00 ( 14.589eV) + 0.5247779E+00 ( 14.280eV) + 0.5208071E+00 ( 14.172eV) + 0.4952491E+00 ( 13.477eV) + 0.4875668E+00 ( 13.267eV) + 0.4719448E+00 ( 12.842eV) + 0.4571651E+00 ( 12.440eV) + 0.4537674E+00 ( 12.348eV) + 0.4340046E+00 ( 11.810eV) + 0.4290185E+00 ( 11.674eV) + 0.4157421E+00 ( 11.313eV) + 0.4108578E+00 ( 11.180eV) + 0.3994983E+00 ( 10.871eV) + 0.3841102E+00 ( 10.452eV) + 0.3590442E+00 ( 9.770eV) + 0.3570419E+00 ( 9.716eV) + 0.3377031E+00 ( 9.189eV) + 0.3277279E+00 ( 8.918eV) + 0.3163873E+00 ( 8.609eV) + 0.2976729E+00 ( 8.100eV) + 0.2974393E+00 ( 8.094eV) + 0.2832740E+00 ( 7.708eV) + 0.2782000E+00 ( 7.570eV) + 0.2526759E+00 ( 6.876eV) + 0.2270992E+00 ( 6.180eV) + 0.2056288E+00 ( 5.595eV) + 0.2021026E+00 ( 5.500eV) + 0.1883859E+00 ( 5.126eV) + 0.1727948E+00 ( 4.702eV) + 0.1587663E+00 ( 4.320eV) + 0.1358717E+00 ( 3.697eV) + -0.7321056E-01 ( -1.992eV) + -0.7765305E-01 ( -2.113eV) + -0.1293011E+00 ( -3.518eV) + -0.1514302E+00 ( -4.121eV) + -0.1522073E+00 ( -4.142eV) + -0.1761575E+00 ( -4.794eV) + -0.1819880E+00 ( -4.952eV) + -0.2468843E+00 ( -6.718eV) + -0.2517431E+00 ( -6.850eV) + -0.2813576E+00 ( -7.656eV) + -0.3036010E+00 ( -8.261eV) + -0.4066242E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944024E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309534E+01 + main loop : 0.102191E+02 + epilogue : 0.363421E-01 + total : 0.133507E+02 + cputime/step: 0.159673E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.781474E-01 0.122105E-02 + dot products : 0.205984E+01 0.321851E-01 + geodesic : 0.182923E+01 0.285818E-01 + ffm_dgemm : 0.341175E+00 0.533086E-02 + fmf_dgemm : 0.148558E+01 0.232121E-01 + m_diagonalize : 0.330536E-01 0.516463E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225505E+00 0.352352E-02 + local pseudopotentials : 0.597000E-03 0.932813E-05 + non-local pseudopotentials : 0.274132E+01 0.428332E-01 + hartree potentials : 0.100863E-01 0.157598E-03 + ion-ion interaction : 0.884715E+00 0.138237E-01 + structure factors : 0.781267E-01 0.122073E-02 + phase factors : 0.619888E-04 0.968575E-06 + masking and packing : 0.302173E+00 0.472145E-02 + queue fft : 0.295922E+01 0.462379E-01 + queue fft (serial) : 0.158418E+01 0.247528E-01 + queue fft (message passing): 0.112749E+01 0.176170E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:42:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:42:15 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.064 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497311 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944193E+03 -0.62252E-08 0.16493E-05 + 20 -0.2088944193E+03 -0.99007E-09 0.19017E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:42:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944193E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259517071E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595744718E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260495191E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009562054E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483720990E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454595782E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203230032E+01 ( -0.87567E-01/electron) + V_Coul (planewave) : 0.9191489436E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802901442E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477128054E+00 + + orbital energies: + 0.6141877E+00 ( 16.713eV) + 0.5949133E+00 ( 16.189eV) + 0.5782759E+00 ( 15.736eV) + 0.5675054E+00 ( 15.443eV) + 0.5563461E+00 ( 15.139eV) + 0.5361153E+00 ( 14.589eV) + 0.5247814E+00 ( 14.280eV) + 0.5208252E+00 ( 14.172eV) + 0.4952431E+00 ( 13.476eV) + 0.4875610E+00 ( 13.267eV) + 0.4719598E+00 ( 12.843eV) + 0.4571400E+00 ( 12.440eV) + 0.4537636E+00 ( 12.348eV) + 0.4340177E+00 ( 11.810eV) + 0.4290229E+00 ( 11.674eV) + 0.4157291E+00 ( 11.313eV) + 0.4108583E+00 ( 11.180eV) + 0.3995053E+00 ( 10.871eV) + 0.3841083E+00 ( 10.452eV) + 0.3590511E+00 ( 9.770eV) + 0.3570259E+00 ( 9.715eV) + 0.3377150E+00 ( 9.190eV) + 0.3277187E+00 ( 8.918eV) + 0.3163874E+00 ( 8.609eV) + 0.2976755E+00 ( 8.100eV) + 0.2974403E+00 ( 8.094eV) + 0.2832842E+00 ( 7.709eV) + 0.2782218E+00 ( 7.571eV) + 0.2526815E+00 ( 6.876eV) + 0.2271019E+00 ( 6.180eV) + 0.2056340E+00 ( 5.596eV) + 0.2021025E+00 ( 5.500eV) + 0.1883979E+00 ( 5.127eV) + 0.1728082E+00 ( 4.702eV) + 0.1587329E+00 ( 4.319eV) + 0.1358796E+00 ( 3.698eV) + -0.7321071E-01 ( -1.992eV) + -0.7764425E-01 ( -2.113eV) + -0.1293239E+00 ( -3.519eV) + -0.1514430E+00 ( -4.121eV) + -0.1522031E+00 ( -4.142eV) + -0.1761493E+00 ( -4.793eV) + -0.1819757E+00 ( -4.952eV) + -0.2468792E+00 ( -6.718eV) + -0.2517388E+00 ( -6.850eV) + -0.2813627E+00 ( -7.656eV) + -0.3035769E+00 ( -8.261eV) + -0.4066248E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944193E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223316E+00 + main loop : 0.536053E+01 + epilogue : 0.368829E-01 + total : 0.562073E+01 + cputime/step: 0.167516E+00 ( 32 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.404589E-01 0.126434E-02 + dot products : 0.104868E+01 0.327712E-01 + geodesic : 0.912332E+00 0.285104E-01 + ffm_dgemm : 0.172064E+00 0.537699E-02 + fmf_dgemm : 0.734446E+00 0.229514E-01 + m_diagonalize : 0.168638E-01 0.526994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.112733E+00 0.352290E-02 + local pseudopotentials : 0.600100E-03 0.187531E-04 + non-local pseudopotentials : 0.141628E+01 0.442586E-01 + hartree potentials : 0.501585E-02 0.156745E-03 + ion-ion interaction : 0.589761E+00 0.184300E-01 + structure factors : 0.458426E-01 0.143258E-02 + phase factors : 0.619888E-04 0.193715E-05 + masking and packing : 0.156047E+00 0.487647E-02 + queue fft : 0.148203E+01 0.463133E-01 + queue fft (serial) : 0.790778E+00 0.247118E-01 + queue fft (message passing): 0.566487E+00 0.177027E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:42:21 2011 <<< +warning: line search wanted E= -208.907379 found E= -208.897068 Giving up search, set alpha= 0.01 + + -------- + Step 157 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208006 5.24387000 3.33581071 + 2 Si 14.0000 4.11536540 5.44223565 7.50828286 + 3 Si 14.0000 1.09445105 9.73266965 4.38042198 + 4 Si 14.0000 4.08299441 0.95343600 6.46367158 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79887334 7.61503219 8.96658249 + 7 Mg 12.0000 4.37857212 3.07107346 1.87751107 + 8 O 8.0000 1.00152826 8.18798027 1.87161877 + 9 O 8.0000 4.17591719 2.49812537 8.97247480 + 10 O 8.0000 3.57183529 6.66361167 4.34384518 + 11 O 8.0000 1.60561016 4.02249398 6.50024839 + 12 O 8.0000 1.60405620 4.40223544 0.47343365 + 13 O 8.0000 3.57338926 6.28387021 10.37065991 + 14 O 8.0000 1.71969928 1.35538065 2.72404487 + 15 O 8.0000 3.45774618 9.33072500 8.12004870 + 16 O 8.0000 4.50961767 10.30306147 3.95875475 + 17 O 8.0000 0.66782778 0.38304417 6.88533881 + 18 O 8.0000 -0.01918768 7.30356652 5.85526729 + 19 O 8.0000 5.19663314 3.38253912 4.98882628 + 20 H 1.0000 4.44227817 7.11784353 2.64243106 + 21 H 1.0000 0.73516728 3.56826212 8.20166251 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.082 gamma= 92.770 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:42:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.082 gamma= 92.770 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496050 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992469E+03 -0.15347E-06 0.88656E-05 + 20 -0.2088992472E+03 -0.18964E-08 0.64165E-08 + 30 -0.2088992472E+03 -0.71509E-09 0.17272E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:42:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992472E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259481723E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596215466E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260573931E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009562234E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483842999E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454728495E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210889523E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192430933E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803005298E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477277095E+00 + + orbital energies: + 0.6142871E+00 ( 16.716eV) + 0.5949798E+00 ( 16.190eV) + 0.5783283E+00 ( 15.737eV) + 0.5674693E+00 ( 15.442eV) + 0.5563883E+00 ( 15.140eV) + 0.5358962E+00 ( 14.583eV) + 0.5246198E+00 ( 14.276eV) + 0.5207375E+00 ( 14.170eV) + 0.4952335E+00 ( 13.476eV) + 0.4876427E+00 ( 13.270eV) + 0.4718101E+00 ( 12.839eV) + 0.4570604E+00 ( 12.437eV) + 0.4537510E+00 ( 12.347eV) + 0.4339384E+00 ( 11.808eV) + 0.4290555E+00 ( 11.675eV) + 0.4157388E+00 ( 11.313eV) + 0.4109000E+00 ( 11.181eV) + 0.3994705E+00 ( 10.870eV) + 0.3840936E+00 ( 10.452eV) + 0.3589615E+00 ( 9.768eV) + 0.3569805E+00 ( 9.714eV) + 0.3375950E+00 ( 9.187eV) + 0.3278254E+00 ( 8.921eV) + 0.3163302E+00 ( 8.608eV) + 0.2976343E+00 ( 8.099eV) + 0.2974506E+00 ( 8.094eV) + 0.2832754E+00 ( 7.708eV) + 0.2782232E+00 ( 7.571eV) + 0.2527487E+00 ( 6.878eV) + 0.2270707E+00 ( 6.179eV) + 0.2056578E+00 ( 5.596eV) + 0.2020520E+00 ( 5.498eV) + 0.1884196E+00 ( 5.127eV) + 0.1727240E+00 ( 4.700eV) + 0.1588064E+00 ( 4.321eV) + 0.1358760E+00 ( 3.697eV) + -0.7316736E-01 ( -1.991eV) + -0.7762052E-01 ( -2.112eV) + -0.1292993E+00 ( -3.518eV) + -0.1513532E+00 ( -4.119eV) + -0.1521479E+00 ( -4.140eV) + -0.1760964E+00 ( -4.792eV) + -0.1819508E+00 ( -4.951eV) + -0.2468531E+00 ( -6.717eV) + -0.2516852E+00 ( -6.849eV) + -0.2813229E+00 ( -7.655eV) + -0.3035531E+00 ( -8.260eV) + -0.4065735E+00 ( -11.064eV) + + Total PSPW energy : -0.2088992472E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00082 -0.00507 0.00977 ) + 2 Si ( -0.00082 0.00507 -0.00977 ) + 3 Si ( 0.00389 0.00647 -0.00641 ) + 4 Si ( -0.00389 -0.00647 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00262 -0.00072 ) + 7 Mg ( 0.01101 -0.00262 0.00072 ) + 8 O ( 0.01087 -0.00078 0.00850 ) + 9 O ( -0.01087 0.00078 -0.00850 ) + 10 O ( 0.01451 0.00219 -0.00128 ) + 11 O ( -0.01451 -0.00219 0.00128 ) + 12 O ( 0.01044 -0.01599 -0.01156 ) + 13 O ( -0.01044 0.01599 0.01156 ) + 14 O ( 0.00273 -0.00319 0.02126 ) + 15 O ( -0.00273 0.00319 -0.02126 ) + 16 O ( -0.04231 -0.02059 0.02530 ) + 17 O ( 0.04231 0.02059 -0.02530 ) + 18 O ( 0.01141 0.00539 -0.01792 ) + 19 O ( -0.01141 -0.00539 0.01792 ) + 20 H ( 0.00325 0.01061 -0.00500 ) + 21 H ( -0.00325 -0.01061 0.00500 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102049E+00 + |F|/nion = 0.485948E-02 + max|Fatom|= 0.534262E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04792 0.03293 -0.03150 ) + ( 0.04825 0.02064 -0.02526 ) + ( -0.02642 -0.01987 0.07739 ) + =================================================== + |S| = 0.12185E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04212 + dE/db = 0.02032 + dE/dc = 0.08080 + dE/dalpha = 0.26308 + dE/dbeta = 0.21536 + dE/dgamma = -0.33116 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305197E+01 + main loop : 0.128622E+02 + epilogue : 0.368619E-01 + total : 0.159511E+02 + cputime/step: 0.257245E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.891991E-01 0.178398E-02 + dot products : 0.191598E+01 0.383196E-01 + geodesic : 0.145982E+01 0.291964E-01 + ffm_dgemm : 0.269232E+00 0.538465E-02 + fmf_dgemm : 0.110339E+01 0.220679E-01 + m_diagonalize : 0.262718E-01 0.525436E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176570E+00 0.353139E-02 + local pseudopotentials : 0.441217E-02 0.882435E-04 + non-local pseudopotentials : 0.252972E+01 0.505943E-01 + hartree potentials : 0.805521E-02 0.161104E-03 + ion-ion interaction : 0.183042E+01 0.366084E-01 + structure factors : 0.871153E-01 0.174231E-02 + phase factors : 0.662804E-04 0.132561E-05 + masking and packing : 0.244530E+00 0.489060E-02 + queue fft : 0.230168E+01 0.460336E-01 + queue fft (serial) : 0.123819E+01 0.247639E-01 + queue fft (message passing): 0.869024E+00 0.173805E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:42:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 157 -208.89924716 7.5D-03 0.30673 0.10820 0.00028 0.00194 12861.1 + ok + + Forcing step in negative mode 1 eval=-2.4D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting large step in mode 2 eval= 8.3D-02 step= 3.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.20 + Restricting overall step due to uphill motion. alpha= 0.10 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:42:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991602721897 48.00000000000001 8.3972781034447053E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.296 0.874 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.692 beta= 89.817 gamma= 92.960 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62514611 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966194E+03 -0.76950E-05 0.52236E-03 + 20 -0.2088966334E+03 -0.10855E-06 0.59421E-06 + 30 -0.2088966336E+03 -0.24144E-08 0.67195E-08 + 40 -0.2088966336E+03 -0.67895E-09 0.39137E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:42:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966336E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2258942254E+02 ( 0.47061E+00/electron) + hartree energy : 0.4598520790E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5260976340E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009265986E+03 ( -0.95679E+01/ion) + + kinetic (planewave) : 0.1483936129E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455318704E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4207221867E+01 ( -0.87650E-01/electron) + V_Coul (planewave) : 0.9197041579E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803551379E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8477736197E+00 + + orbital energies: + 0.6139348E+00 ( 16.706eV) + 0.5954228E+00 ( 16.202eV) + 0.5780364E+00 ( 15.729eV) + 0.5676022E+00 ( 15.445eV) + 0.5561766E+00 ( 15.134eV) + 0.5354731E+00 ( 14.571eV) + 0.5245049E+00 ( 14.273eV) + 0.5207124E+00 ( 14.169eV) + 0.4953839E+00 ( 13.480eV) + 0.4878472E+00 ( 13.275eV) + 0.4722575E+00 ( 12.851eV) + 0.4578592E+00 ( 12.459eV) + 0.4538945E+00 ( 12.351eV) + 0.4342660E+00 ( 11.817eV) + 0.4283461E+00 ( 11.656eV) + 0.4158367E+00 ( 11.316eV) + 0.4104522E+00 ( 11.169eV) + 0.3997614E+00 ( 10.878eV) + 0.3844257E+00 ( 10.461eV) + 0.3590099E+00 ( 9.769eV) + 0.3574748E+00 ( 9.727eV) + 0.3374678E+00 ( 9.183eV) + 0.3274977E+00 ( 8.912eV) + 0.3168557E+00 ( 8.622eV) + 0.2973966E+00 ( 8.093eV) + 0.2972501E+00 ( 8.089eV) + 0.2832238E+00 ( 7.707eV) + 0.2775560E+00 ( 7.553eV) + 0.2521454E+00 ( 6.861eV) + 0.2268679E+00 ( 6.173eV) + 0.2055924E+00 ( 5.594eV) + 0.2018983E+00 ( 5.494eV) + 0.1882974E+00 ( 5.124eV) + 0.1725133E+00 ( 4.694eV) + 0.1590491E+00 ( 4.328eV) + 0.1357112E+00 ( 3.693eV) + -0.7337846E-01 ( -1.997eV) + -0.7763367E-01 ( -2.113eV) + -0.1287370E+00 ( -3.503eV) + -0.1516990E+00 ( -4.128eV) + -0.1522681E+00 ( -4.143eV) + -0.1764039E+00 ( -4.800eV) + -0.1819608E+00 ( -4.951eV) + -0.2469637E+00 ( -6.720eV) + -0.2522729E+00 ( -6.865eV) + -0.2813750E+00 ( -7.657eV) + -0.3038253E+00 ( -8.268eV) + -0.4067719E+00 ( -11.069eV) + + Total PSPW energy : -0.2088966336E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306160E+01 + main loop : 0.121015E+02 + epilogue : 0.356810E-01 + total : 0.151988E+02 + cputime/step: 0.161354E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.922780E-01 0.123037E-02 + dot products : 0.239827E+01 0.319769E-01 + geodesic : 0.216826E+01 0.289102E-01 + ffm_dgemm : 0.404551E+00 0.539402E-02 + fmf_dgemm : 0.174182E+01 0.232243E-01 + m_diagonalize : 0.389471E-01 0.519295E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264510E+00 0.352680E-02 + local pseudopotentials : 0.612020E-03 0.816027E-05 + non-local pseudopotentials : 0.319441E+01 0.425921E-01 + hartree potentials : 0.118599E-01 0.158132E-03 + ion-ion interaction : 0.118086E+01 0.157448E-01 + structure factors : 0.973558E-01 0.129808E-02 + phase factors : 0.641346E-04 0.855128E-06 + masking and packing : 0.348882E+00 0.465176E-02 + queue fft : 0.345701E+01 0.460934E-01 + queue fft (serial) : 0.185498E+01 0.247330E-01 + queue fft (message passing): 0.131322E+01 0.175095E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:42:52 2011 <<< + Line search: + step= 0.10 grad=-2.6D-02 hess= 5.4D-01 energy= -208.896634 mode=bracket + new step= 0.02 predicted energy= -208.899568 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:42:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.852 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.016 gamma= 92.817 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500403 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965539E+03 -0.40510E-05 0.30361E-03 + 20 -0.2088965614E+03 -0.59793E-07 0.32236E-06 + 30 -0.2088965615E+03 -0.14822E-08 0.37556E-08 + 40 -0.2088965615E+03 -0.88387E-09 0.44387E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965615E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259393998E+02 ( 0.47071E+00/electron) + hartree energy : 0.4596612270E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260637799E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009489319E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483826312E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454818016E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4208203866E+01 ( -0.87671E-01/electron) + V_Coul (planewave) : 0.9193224540E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803093108E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477319090E+00 + + orbital energies: + 0.6141567E+00 ( 16.712eV) + 0.5950847E+00 ( 16.193eV) + 0.5781999E+00 ( 15.734eV) + 0.5673449E+00 ( 15.438eV) + 0.5563282E+00 ( 15.139eV) + 0.5359743E+00 ( 14.585eV) + 0.5247167E+00 ( 14.278eV) + 0.5207976E+00 ( 14.172eV) + 0.4952776E+00 ( 13.477eV) + 0.4876456E+00 ( 13.270eV) + 0.4719880E+00 ( 12.844eV) + 0.4573066E+00 ( 12.444eV) + 0.4538003E+00 ( 12.349eV) + 0.4340406E+00 ( 11.811eV) + 0.4289096E+00 ( 11.671eV) + 0.4157796E+00 ( 11.314eV) + 0.4107968E+00 ( 11.178eV) + 0.3995630E+00 ( 10.873eV) + 0.3841520E+00 ( 10.453eV) + 0.3590264E+00 ( 9.770eV) + 0.3571278E+00 ( 9.718eV) + 0.3376474E+00 ( 9.188eV) + 0.3277006E+00 ( 8.917eV) + 0.3164634E+00 ( 8.611eV) + 0.2975765E+00 ( 8.098eV) + 0.2973976E+00 ( 8.093eV) + 0.2832505E+00 ( 7.708eV) + 0.2780717E+00 ( 7.567eV) + 0.2525825E+00 ( 6.873eV) + 0.2270586E+00 ( 6.179eV) + 0.2055391E+00 ( 5.593eV) + 0.2020479E+00 ( 5.498eV) + 0.1883772E+00 ( 5.126eV) + 0.1727319E+00 ( 4.700eV) + 0.1588262E+00 ( 4.322eV) + 0.1358470E+00 ( 3.697eV) + -0.7321851E-01 ( -1.992eV) + -0.7763451E-01 ( -2.113eV) + -0.1291607E+00 ( -3.515eV) + -0.1514544E+00 ( -4.121eV) + -0.1522000E+00 ( -4.142eV) + -0.1761891E+00 ( -4.794eV) + -0.1819733E+00 ( -4.952eV) + -0.2468758E+00 ( -6.718eV) + -0.2518305E+00 ( -6.853eV) + -0.2813514E+00 ( -7.656eV) + -0.3036382E+00 ( -8.262eV) + -0.4066390E+00 ( -11.065eV) + + Total PSPW energy : -0.2088965615E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305627E+01 + main loop : 0.114616E+02 + epilogue : 0.369480E-01 + total : 0.145548E+02 + cputime/step: 0.159189E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.916646E-01 0.127312E-02 + dot products : 0.231931E+01 0.322126E-01 + geodesic : 0.208791E+01 0.289988E-01 + ffm_dgemm : 0.378611E+00 0.525848E-02 + fmf_dgemm : 0.155643E+01 0.216171E-01 + m_diagonalize : 0.363235E-01 0.504494E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254033E+00 0.352824E-02 + local pseudopotentials : 0.586987E-03 0.815259E-05 + non-local pseudopotentials : 0.297351E+01 0.412988E-01 + hartree potentials : 0.111499E-01 0.154859E-03 + ion-ion interaction : 0.118030E+01 0.163931E-01 + structure factors : 0.956824E-01 0.132892E-02 + phase factors : 0.629425E-04 0.874201E-06 + masking and packing : 0.321622E+00 0.446697E-02 + queue fft : 0.326658E+01 0.453691E-01 + queue fft (serial) : 0.177102E+01 0.245976E-01 + queue fft (message passing): 0.122364E+01 0.169950E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995860647589 48.00000000000000 4.1393524114141655E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.065 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497123 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:43:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943842E+03 -0.24271E-06 0.18457E-04 + 20 -0.2088943846E+03 -0.37455E-08 0.17781E-07 + 30 -0.2088943847E+03 -0.80509E-09 0.10792E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943847E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259517628E+02 ( 0.47073E+00/electron) + hartree energy : 0.4595925963E+02 ( 0.95748E+00/electron) + exc-corr energy : -0.5260507790E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009544047E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483725862E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454632820E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203465840E+01 ( -0.87572E-01/electron) + V_Coul (planewave) : 0.9191851926E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802918130E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477132679E+00 + + orbital energies: + 0.6141806E+00 ( 16.713eV) + 0.5949506E+00 ( 16.190eV) + 0.5782661E+00 ( 15.736eV) + 0.5675276E+00 ( 15.443eV) + 0.5563710E+00 ( 15.140eV) + 0.5361177E+00 ( 14.589eV) + 0.5247778E+00 ( 14.280eV) + 0.5208003E+00 ( 14.172eV) + 0.4952522E+00 ( 13.477eV) + 0.4875701E+00 ( 13.268eV) + 0.4719365E+00 ( 12.842eV) + 0.4571749E+00 ( 12.440eV) + 0.4537696E+00 ( 12.348eV) + 0.4339980E+00 ( 11.810eV) + 0.4290197E+00 ( 11.674eV) + 0.4157502E+00 ( 11.313eV) + 0.4108601E+00 ( 11.180eV) + 0.3994948E+00 ( 10.871eV) + 0.3841104E+00 ( 10.452eV) + 0.3590419E+00 ( 9.770eV) + 0.3570487E+00 ( 9.716eV) + 0.3376994E+00 ( 9.189eV) + 0.3277343E+00 ( 8.918eV) + 0.3163875E+00 ( 8.609eV) + 0.2976739E+00 ( 8.100eV) + 0.2974392E+00 ( 8.094eV) + 0.2832698E+00 ( 7.708eV) + 0.2781933E+00 ( 7.570eV) + 0.2526759E+00 ( 6.876eV) + 0.2270997E+00 ( 6.180eV) + 0.2056262E+00 ( 5.595eV) + 0.2021045E+00 ( 5.500eV) + 0.1883807E+00 ( 5.126eV) + 0.1727896E+00 ( 4.702eV) + 0.1587828E+00 ( 4.321eV) + 0.1358691E+00 ( 3.697eV) + -0.7320804E-01 ( -1.992eV) + -0.7765582E-01 ( -2.113eV) + -0.1292916E+00 ( -3.518eV) + -0.1514210E+00 ( -4.120eV) + -0.1522074E+00 ( -4.142eV) + -0.1761609E+00 ( -4.794eV) + -0.1819935E+00 ( -4.952eV) + -0.2468858E+00 ( -6.718eV) + -0.2517430E+00 ( -6.850eV) + -0.2813546E+00 ( -7.656eV) + -0.3036112E+00 ( -8.262eV) + -0.4066233E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943847E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306995E+01 + main loop : 0.861816E+01 + epilogue : 0.391660E-01 + total : 0.117273E+02 + cputime/step: 0.153896E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.687799E-01 0.122821E-02 + dot products : 0.159907E+01 0.285549E-01 + geodesic : 0.148046E+01 0.264368E-01 + ffm_dgemm : 0.291955E+00 0.521347E-02 + fmf_dgemm : 0.123804E+01 0.221079E-01 + m_diagonalize : 0.285687E-01 0.510156E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197647E+00 0.352940E-02 + local pseudopotentials : 0.598907E-03 0.106948E-04 + non-local pseudopotentials : 0.220637E+01 0.393995E-01 + hartree potentials : 0.827193E-02 0.147713E-03 + ion-ion interaction : 0.885603E+00 0.158143E-01 + structure factors : 0.700023E-01 0.125004E-02 + phase factors : 0.598431E-04 0.106863E-05 + masking and packing : 0.272470E+00 0.486554E-02 + queue fft : 0.254307E+01 0.454120E-01 + queue fft (serial) : 0.138986E+01 0.248189E-01 + queue fft (message passing): 0.951019E+00 0.169825E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.758 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494989 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:43:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067559E+03 -0.50895E-06 0.25643E-04 + 20 -0.2089067568E+03 -0.60758E-08 0.20384E-07 + 30 -0.2089067568E+03 -0.99405E-09 0.26395E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067568E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259354774E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596696447E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260692393E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009580393E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484011454E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454895538E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220349613E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193392895E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803162315E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477535488E+00 + + orbital energies: + 0.6142682E+00 ( 16.715eV) + 0.5948831E+00 ( 16.188eV) + 0.5784399E+00 ( 15.740eV) + 0.5674346E+00 ( 15.441eV) + 0.5562605E+00 ( 15.137eV) + 0.5354507E+00 ( 14.570eV) + 0.5244937E+00 ( 14.272eV) + 0.5206663E+00 ( 14.168eV) + 0.4952047E+00 ( 13.475eV) + 0.4877551E+00 ( 13.273eV) + 0.4718843E+00 ( 12.841eV) + 0.4570210E+00 ( 12.436eV) + 0.4537115E+00 ( 12.346eV) + 0.4338797E+00 ( 11.807eV) + 0.4292077E+00 ( 11.679eV) + 0.4156536E+00 ( 11.311eV) + 0.4108447E+00 ( 11.180eV) + 0.3994915E+00 ( 10.871eV) + 0.3840818E+00 ( 10.451eV) + 0.3589268E+00 ( 9.767eV) + 0.3569356E+00 ( 9.713eV) + 0.3375268E+00 ( 9.185eV) + 0.3278743E+00 ( 8.922eV) + 0.3162139E+00 ( 8.605eV) + 0.2974451E+00 ( 8.094eV) + 0.2974320E+00 ( 8.094eV) + 0.2831943E+00 ( 7.706eV) + 0.2783261E+00 ( 7.574eV) + 0.2528520E+00 ( 6.881eV) + 0.2270775E+00 ( 6.179eV) + 0.2056760E+00 ( 5.597eV) + 0.2019837E+00 ( 5.496eV) + 0.1883491E+00 ( 5.125eV) + 0.1727279E+00 ( 4.700eV) + 0.1587079E+00 ( 4.319eV) + 0.1358216E+00 ( 3.696eV) + -0.7309139E-01 ( -1.989eV) + -0.7754696E-01 ( -2.110eV) + -0.1292747E+00 ( -3.518eV) + -0.1512656E+00 ( -4.116eV) + -0.1520713E+00 ( -4.138eV) + -0.1760523E+00 ( -4.791eV) + -0.1819177E+00 ( -4.950eV) + -0.2467887E+00 ( -6.716eV) + -0.2515863E+00 ( -6.846eV) + -0.2812746E+00 ( -7.654eV) + -0.3035149E+00 ( -8.259eV) + -0.4065447E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067568E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306674E+01 + main loop : 0.904285E+01 + epilogue : 0.368361E-01 + total : 0.121464E+02 + cputime/step: 0.158647E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.699170E-01 0.122661E-02 + dot products : 0.184170E+01 0.323106E-01 + geodesic : 0.164586E+01 0.288747E-01 + ffm_dgemm : 0.302140E+00 0.530070E-02 + fmf_dgemm : 0.122904E+01 0.215621E-01 + m_diagonalize : 0.294249E-01 0.516226E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201400E+00 0.353333E-02 + local pseudopotentials : 0.576019E-03 0.101056E-04 + non-local pseudopotentials : 0.231841E+01 0.406739E-01 + hartree potentials : 0.872302E-02 0.153035E-03 + ion-ion interaction : 0.888109E+00 0.155809E-01 + structure factors : 0.738811E-01 0.129616E-02 + phase factors : 0.600815E-04 0.105406E-05 + masking and packing : 0.259306E+00 0.454923E-02 + queue fft : 0.259137E+01 0.454626E-01 + queue fft (serial) : 0.140809E+01 0.247033E-01 + queue fft (message passing): 0.963590E+00 0.169051E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995905914233 48.00000000000000 4.0940857672921993E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.839 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.131 gamma= 92.735 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492898 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:43:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006223E+03 -0.20583E-06 0.13045E-04 + 20 -0.2089006227E+03 -0.31666E-08 0.13792E-07 + 30 -0.2089006227E+03 -0.92376E-09 0.65729E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006227E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259455905E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595759465E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260515498E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009616626E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483838122E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454635722E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211639649E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9191518929E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802923054E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477289489E+00 + + orbital energies: + 0.6143996E+00 ( 16.719eV) + 0.5947736E+00 ( 16.185eV) + 0.5786286E+00 ( 15.745eV) + 0.5675572E+00 ( 15.444eV) + 0.5563031E+00 ( 15.138eV) + 0.5354615E+00 ( 14.571eV) + 0.5245963E+00 ( 14.275eV) + 0.5206517E+00 ( 14.168eV) + 0.4953512E+00 ( 13.479eV) + 0.4877835E+00 ( 13.273eV) + 0.4718983E+00 ( 12.841eV) + 0.4569386E+00 ( 12.434eV) + 0.4537871E+00 ( 12.348eV) + 0.4339168E+00 ( 11.808eV) + 0.4293056E+00 ( 11.682eV) + 0.4156157E+00 ( 11.310eV) + 0.4108570E+00 ( 11.180eV) + 0.3995022E+00 ( 10.871eV) + 0.3840207E+00 ( 10.450eV) + 0.3589477E+00 ( 9.768eV) + 0.3568566E+00 ( 9.711eV) + 0.3375798E+00 ( 9.186eV) + 0.3279278E+00 ( 8.923eV) + 0.3161256E+00 ( 8.602eV) + 0.2974968E+00 ( 8.095eV) + 0.2974589E+00 ( 8.094eV) + 0.2831719E+00 ( 7.706eV) + 0.2784094E+00 ( 7.576eV) + 0.2529116E+00 ( 6.882eV) + 0.2272689E+00 ( 6.184eV) + 0.2057198E+00 ( 5.598eV) + 0.2020023E+00 ( 5.497eV) + 0.1883298E+00 ( 5.125eV) + 0.1727206E+00 ( 4.700eV) + 0.1586050E+00 ( 4.316eV) + 0.1358047E+00 ( 3.695eV) + -0.7313135E-01 ( -1.990eV) + -0.7760099E-01 ( -2.112eV) + -0.1293845E+00 ( -3.521eV) + -0.1512875E+00 ( -4.117eV) + -0.1521240E+00 ( -4.140eV) + -0.1760647E+00 ( -4.791eV) + -0.1819623E+00 ( -4.951eV) + -0.2468453E+00 ( -6.717eV) + -0.2515847E+00 ( -6.846eV) + -0.2813185E+00 ( -7.655eV) + -0.3035270E+00 ( -8.259eV) + -0.4065752E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006227E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308274E+01 + main loop : 0.853412E+01 + epilogue : 0.369992E-01 + total : 0.116539E+02 + cputime/step: 0.161021E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.663555E-01 0.125199E-02 + dot products : 0.170697E+01 0.322069E-01 + geodesic : 0.141079E+01 0.266186E-01 + ffm_dgemm : 0.283144E+00 0.534234E-02 + fmf_dgemm : 0.116646E+01 0.220087E-01 + m_diagonalize : 0.277510E-01 0.523603E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187855E+00 0.354443E-02 + local pseudopotentials : 0.602961E-03 0.113766E-04 + non-local pseudopotentials : 0.228752E+01 0.431607E-01 + hartree potentials : 0.813723E-02 0.153533E-03 + ion-ion interaction : 0.889432E+00 0.167817E-01 + structure factors : 0.729594E-01 0.137659E-02 + phase factors : 0.681877E-04 0.128656E-05 + masking and packing : 0.241923E+00 0.456459E-02 + queue fft : 0.244188E+01 0.460731E-01 + queue fft (serial) : 0.131463E+01 0.248044E-01 + queue fft (message passing): 0.921641E+00 0.173895E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:42 2011 <<< +warning: line search wanted E= -208.899568 found E= -208.896561 Flipped sign to alpha=-0.01 + + -------- + Step 158 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06210860 5.24422485 3.33533225 + 2 Si 14.0000 4.11552183 5.44323623 7.50691161 + 3 Si 14.0000 1.09445749 9.73302764 4.37995922 + 4 Si 14.0000 4.08317294 0.95443344 6.46228464 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79890188 7.61544170 8.96602154 + 7 Mg 12.0000 4.37872855 3.07201939 1.87622233 + 8 O 8.0000 1.00162682 8.18840174 1.87116160 + 9 O 8.0000 4.17600361 2.49905934 8.97108226 + 10 O 8.0000 3.57189645 6.66439226 4.34279440 + 11 O 8.0000 1.60573398 4.02306882 6.49944947 + 12 O 8.0000 1.60399463 4.40249172 0.47305348 + 13 O 8.0000 3.57363580 6.28496937 10.36919038 + 14 O 8.0000 1.71978061 1.35577250 2.72342137 + 15 O 8.0000 3.45784981 9.33168858 8.11882250 + 16 O 8.0000 4.50989151 10.30419575 3.95729858 + 17 O 8.0000 0.66773892 0.38326534 6.88494528 + 18 O 8.0000 -0.01926506 7.30366335 5.85512229 + 19 O 8.0000 5.19689549 3.38379773 4.98712157 + 20 H 1.0000 4.44255405 7.11888347 2.64123631 + 21 H 1.0000 0.73507638 3.56857761 8.20100755 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.758 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.758 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494989 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:43:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067564E+03 -0.24831E-06 0.13779E-04 + 20 -0.2089067568E+03 -0.33450E-08 0.16718E-07 + 30 -0.2089067568E+03 -0.99851E-09 0.70137E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067568E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259355131E+02 ( 0.47070E+00/electron) + hartree energy : 0.4596696762E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260692393E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009580393E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484011455E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454895600E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220346685E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193393524E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803162272E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477535248E+00 + + orbital energies: + 0.6142684E+00 ( 16.715eV) + 0.5948828E+00 ( 16.188eV) + 0.5784396E+00 ( 15.740eV) + 0.5674346E+00 ( 15.441eV) + 0.5562608E+00 ( 15.137eV) + 0.5354507E+00 ( 14.570eV) + 0.5244938E+00 ( 14.272eV) + 0.5206661E+00 ( 14.168eV) + 0.4952048E+00 ( 13.475eV) + 0.4877551E+00 ( 13.273eV) + 0.4718846E+00 ( 12.841eV) + 0.4570211E+00 ( 12.436eV) + 0.4537112E+00 ( 12.346eV) + 0.4338797E+00 ( 11.807eV) + 0.4292077E+00 ( 11.679eV) + 0.4156532E+00 ( 11.311eV) + 0.4108446E+00 ( 11.180eV) + 0.3994913E+00 ( 10.871eV) + 0.3840817E+00 ( 10.451eV) + 0.3589271E+00 ( 9.767eV) + 0.3569353E+00 ( 9.713eV) + 0.3375267E+00 ( 9.185eV) + 0.3278745E+00 ( 8.922eV) + 0.3162136E+00 ( 8.605eV) + 0.2974450E+00 ( 8.094eV) + 0.2974320E+00 ( 8.094eV) + 0.2831946E+00 ( 7.706eV) + 0.2783262E+00 ( 7.574eV) + 0.2528520E+00 ( 6.881eV) + 0.2270775E+00 ( 6.179eV) + 0.2056762E+00 ( 5.597eV) + 0.2019837E+00 ( 5.496eV) + 0.1883494E+00 ( 5.125eV) + 0.1727285E+00 ( 4.700eV) + 0.1587083E+00 ( 4.319eV) + 0.1358221E+00 ( 3.696eV) + -0.7309161E-01 ( -1.989eV) + -0.7754719E-01 ( -2.110eV) + -0.1292749E+00 ( -3.518eV) + -0.1512658E+00 ( -4.116eV) + -0.1520715E+00 ( -4.138eV) + -0.1760520E+00 ( -4.791eV) + -0.1819174E+00 ( -4.950eV) + -0.2467889E+00 ( -6.716eV) + -0.2515861E+00 ( -6.846eV) + -0.2812747E+00 ( -7.654eV) + -0.3035147E+00 ( -8.259eV) + -0.4065442E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067568E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00068 -0.00521 0.00988 ) + 2 Si ( -0.00068 0.00521 -0.00988 ) + 3 Si ( 0.00230 0.00559 -0.00570 ) + 4 Si ( -0.00230 -0.00559 0.00570 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01089 0.00281 -0.00065 ) + 7 Mg ( 0.01089 -0.00281 0.00065 ) + 8 O ( 0.01639 0.00232 0.00579 ) + 9 O ( -0.01639 -0.00232 -0.00579 ) + 10 O ( 0.00783 -0.00129 0.00192 ) + 11 O ( -0.00783 0.00129 -0.00192 ) + 12 O ( 0.00221 -0.02057 -0.00761 ) + 13 O ( -0.00221 0.02057 0.00761 ) + 14 O ( 0.00327 -0.00261 0.02100 ) + 15 O ( -0.00327 0.00261 -0.02100 ) + 16 O ( -0.04075 -0.01995 0.02459 ) + 17 O ( 0.04075 0.01995 -0.02459 ) + 18 O ( 0.00824 0.00351 -0.01648 ) + 19 O ( -0.00824 -0.00351 0.01648 ) + 20 H ( 0.00352 0.01081 -0.00520 ) + 21 H ( -0.00352 -0.01081 0.00520 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980908E-01 + |F|/nion = 0.467099E-02 + max|Fatom|= 0.516066E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04689 0.03255 -0.03120 ) + ( 0.04776 0.02078 -0.02483 ) + ( -0.02605 -0.01951 0.07771 ) + =================================================== + |S| = 0.12107E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04118 + dE/db = 0.02047 + dE/dc = 0.08107 + dE/dalpha = 0.25856 + dE/dbeta = 0.21196 + dE/dgamma = -0.32757 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306080E+01 + main loop : 0.132839E+02 + epilogue : 0.365989E-01 + total : 0.163813E+02 + cputime/step: 0.245999E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.931773E-01 0.172551E-02 + dot products : 0.196019E+01 0.362998E-01 + geodesic : 0.149495E+01 0.276843E-01 + ffm_dgemm : 0.281154E+00 0.520656E-02 + fmf_dgemm : 0.114385E+01 0.211824E-01 + m_diagonalize : 0.277708E-01 0.514273E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.191405E+00 0.354453E-02 + local pseudopotentials : 0.443602E-02 0.821484E-04 + non-local pseudopotentials : 0.258367E+01 0.478457E-01 + hartree potentials : 0.837541E-02 0.155100E-03 + ion-ion interaction : 0.184409E+01 0.341498E-01 + structure factors : 0.894020E-01 0.165559E-02 + phase factors : 0.700951E-04 0.129806E-05 + masking and packing : 0.260721E+00 0.482817E-02 + queue fft : 0.247049E+01 0.457498E-01 + queue fft (serial) : 0.134478E+01 0.249033E-01 + queue fft (message passing): 0.916922E+00 0.169800E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 158 -208.90675680 -7.5D-03 0.29768 0.10496 0.00027 0.00182 12942.8 + ok + + Forcing step in negative mode 1 eval=-2.7D+03 grad= 7.5D-02 step=-9.0D-03 + Restricting large step in mode 2 eval= 7.3D-02 step= 3.6D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.19 + Restricting overall step due to uphill motion. alpha= 0.17 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979388663755 48.00000000000000 2.0611336244513723E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.549 -0.313 0.894 > + a2=< -0.083 10.952 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.085 -0.003 0.620 > + lattice: a= 6.617 b= 10.953 c= 10.043 + alpha= 89.685 beta= 89.635 gamma= 93.112 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62526489 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:44:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089035856E+03 -0.25228E-04 0.16153E-02 + 20 -0.2089036318E+03 -0.36845E-06 0.19291E-05 + 30 -0.2089036326E+03 -0.85280E-08 0.24235E-07 + 40 -0.2089036326E+03 -0.99946E-09 0.22082E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:44:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089036326E+03 ( -0.99478E+01/ion) + total orbital energy: 0.2258632625E+02 ( 0.47055E+00/electron) + hartree energy : 0.4600795828E+02 ( 0.95850E+00/electron) + exc-corr energy : -0.5261506615E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009095564E+03 ( -0.95671E+01/ion) + + kinetic (planewave) : 0.1484252524E+03 ( 0.30922E+01/electron) + V_local (planewave) : -0.1455960123E+03 ( -0.30333E+01/electron) + V_nl (planewave) : -0.4216208360E+01 ( -0.87838E-01/electron) + V_Coul (planewave) : 0.9201591656E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6804262199E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8478269304E+00 + + orbital energies: + 0.6135311E+00 ( 16.695eV) + 0.5956257E+00 ( 16.208eV) + 0.5776707E+00 ( 15.719eV) + 0.5676737E+00 ( 15.447eV) + 0.5561707E+00 ( 15.134eV) + 0.5351006E+00 ( 14.561eV) + 0.5241214E+00 ( 14.262eV) + 0.5207322E+00 ( 14.170eV) + 0.4952945E+00 ( 13.478eV) + 0.4881892E+00 ( 13.284eV) + 0.4725443E+00 ( 12.859eV) + 0.4585725E+00 ( 12.478eV) + 0.4540574E+00 ( 12.356eV) + 0.4344635E+00 ( 11.822eV) + 0.4275657E+00 ( 11.635eV) + 0.4161257E+00 ( 11.323eV) + 0.4102860E+00 ( 11.165eV) + 0.3998046E+00 ( 10.879eV) + 0.3846153E+00 ( 10.466eV) + 0.3588709E+00 ( 9.765eV) + 0.3579451E+00 ( 9.740eV) + 0.3371626E+00 ( 9.175eV) + 0.3272604E+00 ( 8.905eV) + 0.3170768E+00 ( 8.628eV) + 0.2973347E+00 ( 8.091eV) + 0.2970615E+00 ( 8.084eV) + 0.2831409E+00 ( 7.705eV) + 0.2771298E+00 ( 7.541eV) + 0.2519169E+00 ( 6.855eV) + 0.2266198E+00 ( 6.167eV) + 0.2054904E+00 ( 5.592eV) + 0.2017821E+00 ( 5.491eV) + 0.1883732E+00 ( 5.126eV) + 0.1723315E+00 ( 4.689eV) + 0.1593723E+00 ( 4.337eV) + 0.1356771E+00 ( 3.692eV) + -0.7338408E-01 ( -1.997eV) + -0.7752955E-01 ( -2.110eV) + -0.1282475E+00 ( -3.490eV) + -0.1518301E+00 ( -4.132eV) + -0.1522264E+00 ( -4.142eV) + -0.1765961E+00 ( -4.805eV) + -0.1818806E+00 ( -4.949eV) + -0.2469686E+00 ( -6.720eV) + -0.2526390E+00 ( -6.875eV) + -0.2813360E+00 ( -7.656eV) + -0.3039980E+00 ( -8.272eV) + -0.4068917E+00 ( -11.072eV) + + Total PSPW energy : -0.2089036326E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308926E+01 + main loop : 0.127533E+02 + epilogue : 0.376930E-01 + total : 0.158803E+02 + cputime/step: 0.159417E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.974286E-01 0.121786E-02 + dot products : 0.251951E+01 0.314939E-01 + geodesic : 0.223691E+01 0.279614E-01 + ffm_dgemm : 0.431311E+00 0.539138E-02 + fmf_dgemm : 0.186490E+01 0.233113E-01 + m_diagonalize : 0.413489E-01 0.516862E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283765E+00 0.354706E-02 + local pseudopotentials : 0.607014E-03 0.758767E-05 + non-local pseudopotentials : 0.341537E+01 0.426921E-01 + hartree potentials : 0.124948E-01 0.156185E-03 + ion-ion interaction : 0.118571E+01 0.148214E-01 + structure factors : 0.100919E+00 0.126148E-02 + phase factors : 0.650883E-04 0.813603E-06 + masking and packing : 0.358619E+00 0.448274E-02 + queue fft : 0.368765E+01 0.460956E-01 + queue fft (serial) : 0.198987E+01 0.248734E-01 + queue fft (message passing): 0.138894E+01 0.173618E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:44:14 2011 <<< + Line search: + step= 0.17 grad=-2.5D-02 hess= 2.5D-01 energy= -208.903633 mode=bracket + new step= 0.05 predicted energy= -208.907385 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:44:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991526361286 47.99999999999999 8.4736387137240854E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.284 0.857 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.697 beta= 89.964 gamma= 92.861 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503218 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:44:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088970509E+03 -0.11982E-04 0.83695E-03 + 20 -0.2088970731E+03 -0.17899E-06 0.93635E-06 + 30 -0.2088970734E+03 -0.42314E-08 0.11902E-07 + 40 -0.2088970735E+03 -0.89203E-09 0.93567E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:44:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088970735E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259362492E+02 ( 0.47070E+00/electron) + hartree energy : 0.4597147272E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5260761105E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009441995E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483882088E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454957700E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4209174462E+01 ( -0.87691E-01/electron) + V_Coul (planewave) : 0.9194294545E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803258487E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477397557E+00 + + orbital energies: + 0.6141128E+00 ( 16.711eV) + 0.5951892E+00 ( 16.196eV) + 0.5781513E+00 ( 15.732eV) + 0.5674070E+00 ( 15.440eV) + 0.5562970E+00 ( 15.138eV) + 0.5358545E+00 ( 14.581eV) + 0.5246634E+00 ( 14.277eV) + 0.5207979E+00 ( 14.172eV) + 0.4953260E+00 ( 13.479eV) + 0.4877228E+00 ( 13.272eV) + 0.4720452E+00 ( 12.845eV) + 0.4574626E+00 ( 12.448eV) + 0.4538301E+00 ( 12.349eV) + 0.4341146E+00 ( 11.813eV) + 0.4287567E+00 ( 11.667eV) + 0.4158170E+00 ( 11.315eV) + 0.4107112E+00 ( 11.176eV) + 0.3996351E+00 ( 10.875eV) + 0.3842290E+00 ( 10.455eV) + 0.3590277E+00 ( 9.770eV) + 0.3572384E+00 ( 9.721eV) + 0.3375994E+00 ( 9.187eV) + 0.3276650E+00 ( 8.916eV) + 0.3165512E+00 ( 8.614eV) + 0.2974931E+00 ( 8.095eV) + 0.2974010E+00 ( 8.093eV) + 0.2832574E+00 ( 7.708eV) + 0.2779419E+00 ( 7.563eV) + 0.2524747E+00 ( 6.870eV) + 0.2270237E+00 ( 6.178eV) + 0.2055441E+00 ( 5.593eV) + 0.2020149E+00 ( 5.497eV) + 0.1883600E+00 ( 5.126eV) + 0.1726844E+00 ( 4.699eV) + 0.1588979E+00 ( 4.324eV) + 0.1358196E+00 ( 3.696eV) + -0.7324629E-01 ( -1.993eV) + -0.7761975E-01 ( -2.112eV) + -0.1290345E+00 ( -3.511eV) + -0.1515055E+00 ( -4.123eV) + -0.1521961E+00 ( -4.142eV) + -0.1762368E+00 ( -4.796eV) + -0.1819489E+00 ( -4.951eV) + -0.2468921E+00 ( -6.718eV) + -0.2519395E+00 ( -6.856eV) + -0.2813460E+00 ( -7.656eV) + -0.3036746E+00 ( -8.263eV) + -0.4066652E+00 ( -11.066eV) + + Total PSPW energy : -0.2088970735E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308376E+01 + main loop : 0.125123E+02 + epilogue : 0.369501E-01 + total : 0.156330E+02 + cputime/step: 0.158384E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.972633E-01 0.123118E-02 + dot products : 0.254848E+01 0.322592E-01 + geodesic : 0.218854E+01 0.277031E-01 + ffm_dgemm : 0.414344E+00 0.524486E-02 + fmf_dgemm : 0.172916E+01 0.218880E-01 + m_diagonalize : 0.398700E-01 0.504684E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280550E+00 0.355127E-02 + local pseudopotentials : 0.599861E-03 0.759318E-05 + non-local pseudopotentials : 0.334537E+01 0.423464E-01 + hartree potentials : 0.120859E-01 0.152986E-03 + ion-ion interaction : 0.118485E+01 0.149981E-01 + structure factors : 0.102043E+00 0.129168E-02 + phase factors : 0.672340E-04 0.851064E-06 + masking and packing : 0.354204E+00 0.448360E-02 + queue fft : 0.362815E+01 0.459260E-01 + queue fft (serial) : 0.195793E+01 0.247840E-01 + queue fft (message passing): 0.136658E+01 0.172985E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:44:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:44:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995836222148 47.99999999999999 4.1637778522840563E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.064 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496976 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:44:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943998E+03 -0.97872E-06 0.79000E-04 + 20 -0.2088944016E+03 -0.14753E-07 0.74208E-07 + 30 -0.2088944016E+03 -0.69501E-09 0.83402E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:44:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944016E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259538273E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595931420E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260515583E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009545978E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483729649E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454634055E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203521570E+01 ( -0.87573E-01/electron) + V_Coul (planewave) : 0.9191862840E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802928348E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477122652E+00 + + orbital energies: + 0.6141823E+00 ( 16.713eV) + 0.5949552E+00 ( 16.190eV) + 0.5782668E+00 ( 15.736eV) + 0.5675304E+00 ( 15.443eV) + 0.5563725E+00 ( 15.140eV) + 0.5361177E+00 ( 14.589eV) + 0.5247785E+00 ( 14.280eV) + 0.5208045E+00 ( 14.172eV) + 0.4952563E+00 ( 13.477eV) + 0.4875759E+00 ( 13.268eV) + 0.4719400E+00 ( 12.842eV) + 0.4571795E+00 ( 12.441eV) + 0.4537701E+00 ( 12.348eV) + 0.4340029E+00 ( 11.810eV) + 0.4290167E+00 ( 11.674eV) + 0.4157563E+00 ( 11.313eV) + 0.4108597E+00 ( 11.180eV) + 0.3994992E+00 ( 10.871eV) + 0.3841131E+00 ( 10.452eV) + 0.3590453E+00 ( 9.770eV) + 0.3570539E+00 ( 9.716eV) + 0.3377004E+00 ( 9.189eV) + 0.3277370E+00 ( 8.918eV) + 0.3163919E+00 ( 8.610eV) + 0.2976730E+00 ( 8.100eV) + 0.2974401E+00 ( 8.094eV) + 0.2832725E+00 ( 7.708eV) + 0.2781928E+00 ( 7.570eV) + 0.2526750E+00 ( 6.876eV) + 0.2271018E+00 ( 6.180eV) + 0.2056267E+00 ( 5.595eV) + 0.2021060E+00 ( 5.500eV) + 0.1883815E+00 ( 5.126eV) + 0.1727912E+00 ( 4.702eV) + 0.1587877E+00 ( 4.321eV) + 0.1358712E+00 ( 3.697eV) + -0.7320560E-01 ( -1.992eV) + -0.7765345E-01 ( -2.113eV) + -0.1292873E+00 ( -3.518eV) + -0.1514194E+00 ( -4.120eV) + -0.1522036E+00 ( -4.142eV) + -0.1761608E+00 ( -4.794eV) + -0.1819894E+00 ( -4.952eV) + -0.2468852E+00 ( -6.718eV) + -0.2517441E+00 ( -6.850eV) + -0.2813530E+00 ( -7.656eV) + -0.3036099E+00 ( -8.262eV) + -0.4066227E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944016E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306281E+01 + main loop : 0.104076E+02 + epilogue : 0.381539E-01 + total : 0.135086E+02 + cputime/step: 0.157691E+00 ( 66 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.808446E-01 0.122492E-02 + dot products : 0.209328E+01 0.317163E-01 + geodesic : 0.184152E+01 0.279019E-01 + ffm_dgemm : 0.340255E+00 0.515539E-02 + fmf_dgemm : 0.149721E+01 0.226850E-01 + m_diagonalize : 0.332434E-01 0.503688E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.232811E+00 0.352744E-02 + local pseudopotentials : 0.597954E-03 0.905991E-05 + non-local pseudopotentials : 0.280427E+01 0.424890E-01 + hartree potentials : 0.102732E-01 0.155655E-03 + ion-ion interaction : 0.885910E+00 0.134229E-01 + structure factors : 0.796154E-01 0.120629E-02 + phase factors : 0.681877E-04 0.103315E-05 + masking and packing : 0.307122E+00 0.465336E-02 + queue fft : 0.304362E+01 0.461155E-01 + queue fft (serial) : 0.163200E+01 0.247272E-01 + queue fft (message passing): 0.115668E+01 0.175255E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:44:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:44:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995884111870 48.00000000000000 4.1158881295189076E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.839 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.132 gamma= 92.733 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493049 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:44:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006039E+03 -0.12561E-05 0.55825E-04 + 20 -0.2089006061E+03 -0.15664E-07 0.63445E-07 + 30 -0.2089006061E+03 -0.69724E-09 0.91668E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:44:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006061E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259435521E+02 ( 0.47072E+00/electron) + hartree energy : 0.4595754402E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260507680E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009614685E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483834402E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454634612E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211583924E+01 ( -0.87741E-01/electron) + V_Coul (planewave) : 0.9191508805E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802912794E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477299409E+00 + + orbital energies: + 0.6143980E+00 ( 16.719eV) + 0.5947685E+00 ( 16.185eV) + 0.5786274E+00 ( 15.745eV) + 0.5675541E+00 ( 15.444eV) + 0.5563018E+00 ( 15.138eV) + 0.5354614E+00 ( 14.571eV) + 0.5245956E+00 ( 14.275eV) + 0.5206473E+00 ( 14.168eV) + 0.4953473E+00 ( 13.479eV) + 0.4877774E+00 ( 13.273eV) + 0.4718951E+00 ( 12.841eV) + 0.4569339E+00 ( 12.434eV) + 0.4537865E+00 ( 12.348eV) + 0.4339120E+00 ( 11.807eV) + 0.4293086E+00 ( 11.682eV) + 0.4156095E+00 ( 11.309eV) + 0.4108574E+00 ( 11.180eV) + 0.3994978E+00 ( 10.871eV) + 0.3840179E+00 ( 10.450eV) + 0.3589446E+00 ( 9.767eV) + 0.3568510E+00 ( 9.710eV) + 0.3375786E+00 ( 9.186eV) + 0.3279253E+00 ( 8.923eV) + 0.3161211E+00 ( 8.602eV) + 0.2974958E+00 ( 8.095eV) + 0.2974600E+00 ( 8.094eV) + 0.2831693E+00 ( 7.705eV) + 0.2784100E+00 ( 7.576eV) + 0.2529124E+00 ( 6.882eV) + 0.2272669E+00 ( 6.184eV) + 0.2057196E+00 ( 5.598eV) + 0.2020011E+00 ( 5.497eV) + 0.1883290E+00 ( 5.125eV) + 0.1727194E+00 ( 4.700eV) + 0.1586004E+00 ( 4.316eV) + 0.1358029E+00 ( 3.695eV) + -0.7313422E-01 ( -1.990eV) + -0.7760362E-01 ( -2.112eV) + -0.1293893E+00 ( -3.521eV) + -0.1512889E+00 ( -4.117eV) + -0.1521275E+00 ( -4.140eV) + -0.1760648E+00 ( -4.791eV) + -0.1819661E+00 ( -4.952eV) + -0.2468462E+00 ( -6.717eV) + -0.2515835E+00 ( -6.846eV) + -0.2813198E+00 ( -7.655eV) + -0.3035279E+00 ( -8.259eV) + -0.4065755E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006061E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306081E+01 + main loop : 0.101914E+02 + epilogue : 0.372231E-01 + total : 0.132895E+02 + cputime/step: 0.156791E+00 ( 65 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.800412E-01 0.123140E-02 + dot products : 0.207589E+01 0.319368E-01 + geodesic : 0.178967E+01 0.275334E-01 + ffm_dgemm : 0.343882E+00 0.529050E-02 + fmf_dgemm : 0.143668E+01 0.221028E-01 + m_diagonalize : 0.333481E-01 0.513047E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.230245E+00 0.354223E-02 + local pseudopotentials : 0.583887E-03 0.898288E-05 + non-local pseudopotentials : 0.272287E+01 0.418903E-01 + hartree potentials : 0.100262E-01 0.154249E-03 + ion-ion interaction : 0.890370E+00 0.136980E-01 + structure factors : 0.795717E-01 0.122418E-02 + phase factors : 0.731945E-04 0.112607E-05 + masking and packing : 0.292526E+00 0.450040E-02 + queue fft : 0.298213E+01 0.458789E-01 + queue fft (serial) : 0.160883E+01 0.247512E-01 + queue fft (message passing): 0.112299E+01 0.172768E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:44:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:44:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990967475142 48.00000000000000 9.0325248578437822E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.064 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496976 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944075E+03 -0.12043E-05 0.51852E-04 + 20 -0.2088944096E+03 -0.14567E-07 0.59252E-07 + 30 -0.2088944096E+03 -0.91478E-09 0.75553E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:45:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944096E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259541472E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595869234E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5260511724E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009552465E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483728170E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454621071E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203448110E+01 ( -0.87572E-01/electron) + V_Coul (planewave) : 0.9191738468E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802923171E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477118978E+00 + + orbital energies: + 0.6141853E+00 ( 16.713eV) + 0.5949436E+00 ( 16.189eV) + 0.5782708E+00 ( 15.736eV) + 0.5675239E+00 ( 15.443eV) + 0.5563652E+00 ( 15.140eV) + 0.5361182E+00 ( 14.589eV) + 0.5247802E+00 ( 14.280eV) + 0.5208129E+00 ( 14.172eV) + 0.4952534E+00 ( 13.477eV) + 0.4875734E+00 ( 13.268eV) + 0.4719471E+00 ( 12.842eV) + 0.4571682E+00 ( 12.440eV) + 0.4537682E+00 ( 12.348eV) + 0.4340089E+00 ( 11.810eV) + 0.4290188E+00 ( 11.674eV) + 0.4157499E+00 ( 11.313eV) + 0.4108598E+00 ( 11.180eV) + 0.3995022E+00 ( 10.871eV) + 0.3841123E+00 ( 10.452eV) + 0.3590485E+00 ( 9.770eV) + 0.3570465E+00 ( 9.716eV) + 0.3377060E+00 ( 9.190eV) + 0.3277327E+00 ( 8.918eV) + 0.3163917E+00 ( 8.610eV) + 0.2976738E+00 ( 8.100eV) + 0.2974408E+00 ( 8.094eV) + 0.2832775E+00 ( 7.708eV) + 0.2782028E+00 ( 7.570eV) + 0.2526778E+00 ( 6.876eV) + 0.2271030E+00 ( 6.180eV) + 0.2056291E+00 ( 5.595eV) + 0.2021056E+00 ( 5.500eV) + 0.1883874E+00 ( 5.126eV) + 0.1727976E+00 ( 4.702eV) + 0.1587725E+00 ( 4.320eV) + 0.1358750E+00 ( 3.697eV) + -0.7320546E-01 ( -1.992eV) + -0.7764957E-01 ( -2.113eV) + -0.1292977E+00 ( -3.518eV) + -0.1514257E+00 ( -4.121eV) + -0.1522022E+00 ( -4.142eV) + -0.1761565E+00 ( -4.794eV) + -0.1819838E+00 ( -4.952eV) + -0.2468825E+00 ( -6.718eV) + -0.2517418E+00 ( -6.850eV) + -0.2813558E+00 ( -7.656eV) + -0.3035989E+00 ( -8.261eV) + -0.4066228E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944096E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307618E+01 + main loop : 0.967030E+01 + epilogue : 0.419259E-01 + total : 0.127884E+02 + cputime/step: 0.161172E+00 ( 60 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.749133E-01 0.124855E-02 + dot products : 0.190948E+01 0.318246E-01 + geodesic : 0.174304E+01 0.290506E-01 + ffm_dgemm : 0.333792E+00 0.556320E-02 + fmf_dgemm : 0.142468E+01 0.237447E-01 + m_diagonalize : 0.322173E-01 0.536954E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212905E+00 0.354842E-02 + local pseudopotentials : 0.597954E-03 0.996590E-05 + non-local pseudopotentials : 0.254160E+01 0.423599E-01 + hartree potentials : 0.951910E-02 0.158652E-03 + ion-ion interaction : 0.895420E+00 0.149237E-01 + structure factors : 0.759976E-01 0.126663E-02 + phase factors : 0.619888E-04 0.103315E-05 + masking and packing : 0.282113E+00 0.470188E-02 + queue fft : 0.278264E+01 0.463774E-01 + queue fft (serial) : 0.149816E+01 0.249693E-01 + queue fft (message passing): 0.105432E+01 0.175719E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:45:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:45:09 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.064 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496976 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944254E+03 -0.53786E-08 0.14239E-05 + 20 -0.2088944254E+03 -0.86308E-09 0.16478E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:45:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944254E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259547286E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595744374E+02 ( 0.95745E+00/electron) + exc-corr energy : -0.5260503687E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009565424E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483725068E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454595012E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4203295548E+01 ( -0.87569E-01/electron) + V_Coul (planewave) : 0.9191488747E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802912473E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477111876E+00 + + orbital energies: + 0.6141908E+00 ( 16.713eV) + 0.5949195E+00 ( 16.189eV) + 0.5782787E+00 ( 15.736eV) + 0.5675097E+00 ( 15.443eV) + 0.5563503E+00 ( 15.139eV) + 0.5361192E+00 ( 14.589eV) + 0.5247834E+00 ( 14.280eV) + 0.5208297E+00 ( 14.173eV) + 0.4952477E+00 ( 13.476eV) + 0.4875680E+00 ( 13.268eV) + 0.4719609E+00 ( 12.843eV) + 0.4571449E+00 ( 12.440eV) + 0.4537646E+00 ( 12.348eV) + 0.4340210E+00 ( 11.810eV) + 0.4290229E+00 ( 11.674eV) + 0.4157379E+00 ( 11.313eV) + 0.4108602E+00 ( 11.180eV) + 0.3995087E+00 ( 10.871eV) + 0.3841106E+00 ( 10.452eV) + 0.3590548E+00 ( 9.770eV) + 0.3570316E+00 ( 9.715eV) + 0.3377171E+00 ( 9.190eV) + 0.3277241E+00 ( 8.918eV) + 0.3163918E+00 ( 8.610eV) + 0.2976762E+00 ( 8.100eV) + 0.2974416E+00 ( 8.094eV) + 0.2832870E+00 ( 7.709eV) + 0.2782230E+00 ( 7.571eV) + 0.2526829E+00 ( 6.876eV) + 0.2271055E+00 ( 6.180eV) + 0.2056339E+00 ( 5.596eV) + 0.2021054E+00 ( 5.500eV) + 0.1883986E+00 ( 5.127eV) + 0.1728099E+00 ( 4.702eV) + 0.1587414E+00 ( 4.320eV) + 0.1358823E+00 ( 3.698eV) + -0.7320559E-01 ( -1.992eV) + -0.7764138E-01 ( -2.113eV) + -0.1293189E+00 ( -3.519eV) + -0.1514377E+00 ( -4.121eV) + -0.1521983E+00 ( -4.142eV) + -0.1761490E+00 ( -4.793eV) + -0.1819724E+00 ( -4.952eV) + -0.2468777E+00 ( -6.718eV) + -0.2517378E+00 ( -6.850eV) + -0.2813605E+00 ( -7.656eV) + -0.3035766E+00 ( -8.261eV) + -0.4066234E+00 ( -11.065eV) + + Total PSPW energy : -0.2088944254E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.231503E+00 + main loop : 0.517598E+01 + epilogue : 0.372210E-01 + total : 0.544470E+01 + cputime/step: 0.156848E+00 ( 33 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.453401E-01 0.137394E-02 + dot products : 0.901816E+00 0.273278E-01 + geodesic : 0.911802E+00 0.276304E-01 + ffm_dgemm : 0.181476E+00 0.549927E-02 + fmf_dgemm : 0.729768E+00 0.221142E-01 + m_diagonalize : 0.176764E-01 0.535647E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.118313E+00 0.358523E-02 + local pseudopotentials : 0.691891E-03 0.209664E-04 + non-local pseudopotentials : 0.119618E+01 0.362480E-01 + hartree potentials : 0.451326E-02 0.136766E-03 + ion-ion interaction : 0.595723E+00 0.180522E-01 + structure factors : 0.458939E-01 0.139072E-02 + phase factors : 0.581741E-04 0.176285E-05 + masking and packing : 0.189925E+00 0.575529E-02 + queue fft : 0.156974E+01 0.475679E-01 + queue fft (serial) : 0.849262E+00 0.257352E-01 + queue fft (message passing): 0.605967E+00 0.183626E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:45:15 2011 <<< +warning: line search wanted E= -208.907385 found E= -208.897073 Giving up search, set alpha= 0.01 + + -------- + Step 159 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06207558 5.24384191 3.33582136 + 2 Si 14.0000 4.11534839 5.44214717 7.50831208 + 3 Si 14.0000 1.09444666 9.73263867 4.38043182 + 4 Si 14.0000 4.08297730 0.95335041 6.46370161 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886730 7.61499648 8.96659448 + 7 Mg 12.0000 4.37855667 3.07099260 1.87753895 + 8 O 8.0000 1.00152296 8.18795327 1.87162852 + 9 O 8.0000 4.17590101 2.49803581 8.97250491 + 10 O 8.0000 3.57182293 6.66354023 4.34386778 + 11 O 8.0000 1.60560104 4.02244885 6.50026565 + 12 O 8.0000 1.60405347 4.40220797 0.47344218 + 13 O 8.0000 3.57337049 6.28378112 10.37069126 + 14 O 8.0000 1.71969183 1.35534548 2.72405860 + 15 O 8.0000 3.45773214 9.33064360 8.12007484 + 16 O 8.0000 4.50959832 10.30297007 3.95878588 + 17 O 8.0000 0.66782565 0.38301901 6.88534756 + 18 O 8.0000 -0.01918780 7.30355386 5.85526991 + 19 O 8.0000 5.19661176 3.38243522 4.98886353 + 20 H 1.0000 4.44225850 7.11775716 2.64245512 + 21 H 1.0000 0.73516547 3.56823192 8.20167832 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.081 gamma= 92.771 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:45:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.081 gamma= 92.771 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495977 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992554E+03 -0.15044E-06 0.85208E-05 + 20 -0.2088992557E+03 -0.18392E-08 0.61631E-08 + 30 -0.2088992557E+03 -0.69763E-09 0.16845E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:45:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992557E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259492036E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596218180E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260577840E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009563201E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483844880E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454729094E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210917668E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192436360E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803010425E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477272075E+00 + + orbital energies: + 0.6142880E+00 ( 16.716eV) + 0.5949822E+00 ( 16.190eV) + 0.5783288E+00 ( 15.737eV) + 0.5674708E+00 ( 15.442eV) + 0.5563890E+00 ( 15.140eV) + 0.5358962E+00 ( 14.583eV) + 0.5246202E+00 ( 14.276eV) + 0.5207396E+00 ( 14.170eV) + 0.4952355E+00 ( 13.476eV) + 0.4876456E+00 ( 13.270eV) + 0.4718118E+00 ( 12.839eV) + 0.4570627E+00 ( 12.437eV) + 0.4537512E+00 ( 12.347eV) + 0.4339409E+00 ( 11.808eV) + 0.4290540E+00 ( 11.675eV) + 0.4157418E+00 ( 11.313eV) + 0.4108998E+00 ( 11.181eV) + 0.3994726E+00 ( 10.870eV) + 0.3840950E+00 ( 10.452eV) + 0.3589631E+00 ( 9.768eV) + 0.3569832E+00 ( 9.714eV) + 0.3375956E+00 ( 9.187eV) + 0.3278267E+00 ( 8.921eV) + 0.3163324E+00 ( 8.608eV) + 0.2976338E+00 ( 8.099eV) + 0.2974511E+00 ( 8.094eV) + 0.2832767E+00 ( 7.708eV) + 0.2782229E+00 ( 7.571eV) + 0.2527483E+00 ( 6.878eV) + 0.2270717E+00 ( 6.179eV) + 0.2056580E+00 ( 5.596eV) + 0.2020527E+00 ( 5.498eV) + 0.1884201E+00 ( 5.127eV) + 0.1727248E+00 ( 4.700eV) + 0.1588088E+00 ( 4.321eV) + 0.1358770E+00 ( 3.697eV) + -0.7316605E-01 ( -1.991eV) + -0.7761928E-01 ( -2.112eV) + -0.1292971E+00 ( -3.518eV) + -0.1513525E+00 ( -4.119eV) + -0.1521461E+00 ( -4.140eV) + -0.1760964E+00 ( -4.792eV) + -0.1819488E+00 ( -4.951eV) + -0.2468527E+00 ( -6.717eV) + -0.2516857E+00 ( -6.849eV) + -0.2813222E+00 ( -7.655eV) + -0.3035525E+00 ( -8.260eV) + -0.4065733E+00 ( -11.064eV) + + Total PSPW energy : -0.2088992557E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00083 -0.00507 0.00976 ) + 2 Si ( -0.00083 0.00507 -0.00976 ) + 3 Si ( 0.00389 0.00647 -0.00641 ) + 4 Si ( -0.00389 -0.00647 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01102 0.00261 -0.00072 ) + 7 Mg ( 0.01102 -0.00261 0.00072 ) + 8 O ( 0.01087 -0.00078 0.00850 ) + 9 O ( -0.01087 0.00078 -0.00850 ) + 10 O ( 0.01452 0.00218 -0.00129 ) + 11 O ( -0.01452 -0.00218 0.00129 ) + 12 O ( 0.01043 -0.01599 -0.01155 ) + 13 O ( -0.01043 0.01599 0.01155 ) + 14 O ( 0.00274 -0.00319 0.02126 ) + 15 O ( -0.00274 0.00319 -0.02126 ) + 16 O ( -0.04232 -0.02059 0.02530 ) + 17 O ( 0.04232 0.02059 -0.02530 ) + 18 O ( 0.01142 0.00539 -0.01792 ) + 19 O ( -0.01142 -0.00539 0.01792 ) + 20 H ( 0.00325 0.01061 -0.00500 ) + 21 H ( -0.00325 -0.01061 0.00500 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102054E+00 + |F|/nion = 0.485972E-02 + max|Fatom|= 0.534298E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04790 0.03290 -0.03149 ) + ( 0.04821 0.02064 -0.02526 ) + ( -0.02641 -0.01987 0.07739 ) + =================================================== + |S| = 0.12181E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04209 + dE/db = 0.02032 + dE/dc = 0.08079 + dE/dalpha = 0.26306 + dE/dbeta = 0.21528 + dE/dgamma = -0.33087 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306941E+01 + main loop : 0.128837E+02 + epilogue : 0.382071E-01 + total : 0.159913E+02 + cputime/step: 0.257673E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.888436E-01 0.177687E-02 + dot products : 0.191198E+01 0.382396E-01 + geodesic : 0.143253E+01 0.286505E-01 + ffm_dgemm : 0.269666E+00 0.539331E-02 + fmf_dgemm : 0.110477E+01 0.220954E-01 + m_diagonalize : 0.262451E-01 0.524902E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177264E+00 0.354527E-02 + local pseudopotentials : 0.446606E-02 0.893211E-04 + non-local pseudopotentials : 0.255513E+01 0.511026E-01 + hartree potentials : 0.769305E-02 0.153861E-03 + ion-ion interaction : 0.183918E+01 0.367835E-01 + structure factors : 0.867419E-01 0.173484E-02 + phase factors : 0.698566E-04 0.139713E-05 + masking and packing : 0.245429E+00 0.490858E-02 + queue fft : 0.230593E+01 0.461186E-01 + queue fft (serial) : 0.124474E+01 0.248947E-01 + queue fft (message passing): 0.867404E+00 0.173481E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:45:31 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 159 -208.89925566 7.5D-03 0.30674 0.10820 0.00028 0.00186 13035.4 + ok + + Forcing step in negative mode 1 eval=-2.6D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting large step in mode 2 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.18 + Restricting overall step due to uphill motion. alpha= 0.09 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:45:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991603794061 47.99999999999998 8.3962059385100929E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.297 0.872 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.692 beta= 89.832 gamma= 92.974 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509196 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088966480E+03 -0.74061E-05 0.48897E-03 + 20 -0.2088966613E+03 -0.10274E-06 0.57021E-06 + 30 -0.2088966615E+03 -0.22734E-08 0.63216E-08 + 40 -0.2088966615E+03 -0.98699E-09 0.21797E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:45:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966615E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259438840E+02 ( 0.47072E+00/electron) + hartree energy : 0.4598297989E+02 ( 0.95798E+00/electron) + exc-corr energy : -0.5261069556E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009340866E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483983349E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1455253271E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4207867036E+01 ( -0.87664E-01/electron) + V_Coul (planewave) : 0.9196595978E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803671210E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8477450005E+00 + + orbital energies: + 0.6140053E+00 ( 16.708eV) + 0.5954682E+00 ( 16.204eV) + 0.5780947E+00 ( 15.731eV) + 0.5676321E+00 ( 15.446eV) + 0.5562314E+00 ( 15.136eV) + 0.5355523E+00 ( 14.573eV) + 0.5245562E+00 ( 14.274eV) + 0.5208073E+00 ( 14.172eV) + 0.4954439E+00 ( 13.482eV) + 0.4879275E+00 ( 13.277eV) + 0.4722950E+00 ( 12.852eV) + 0.4578730E+00 ( 12.459eV) + 0.4539005E+00 ( 12.351eV) + 0.4343228E+00 ( 11.819eV) + 0.4283848E+00 ( 11.657eV) + 0.4159417E+00 ( 11.318eV) + 0.4105011E+00 ( 11.170eV) + 0.3998126E+00 ( 10.880eV) + 0.3844459E+00 ( 10.461eV) + 0.3590788E+00 ( 9.771eV) + 0.3575222E+00 ( 9.729eV) + 0.3375264E+00 ( 9.185eV) + 0.3275759E+00 ( 8.914eV) + 0.3169007E+00 ( 8.623eV) + 0.2974227E+00 ( 8.093eV) + 0.2972843E+00 ( 8.090eV) + 0.2832783E+00 ( 7.708eV) + 0.2776298E+00 ( 7.555eV) + 0.2521986E+00 ( 6.863eV) + 0.2269351E+00 ( 6.175eV) + 0.2056041E+00 ( 5.595eV) + 0.2019487E+00 ( 5.495eV) + 0.1883326E+00 ( 5.125eV) + 0.1725734E+00 ( 4.696eV) + 0.1591120E+00 ( 4.330eV) + 0.1357700E+00 ( 3.695eV) + -0.7329755E-01 ( -1.995eV) + -0.7758147E-01 ( -2.111eV) + -0.1287107E+00 ( -3.502eV) + -0.1516266E+00 ( -4.126eV) + -0.1521888E+00 ( -4.141eV) + -0.1763681E+00 ( -4.799eV) + -0.1818955E+00 ( -4.950eV) + -0.2469310E+00 ( -6.719eV) + -0.2522251E+00 ( -6.863eV) + -0.2813481E+00 ( -7.656eV) + -0.3037790E+00 ( -8.266eV) + -0.4067438E+00 ( -11.068eV) + + Total PSPW energy : -0.2088966615E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308567E+01 + main loop : 0.120138E+02 + epilogue : 0.363889E-01 + total : 0.151359E+02 + cputime/step: 0.162349E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.910790E-01 0.123080E-02 + dot products : 0.239089E+01 0.323093E-01 + geodesic : 0.209982E+01 0.283759E-01 + ffm_dgemm : 0.393506E+00 0.531765E-02 + fmf_dgemm : 0.171206E+01 0.231360E-01 + m_diagonalize : 0.380585E-01 0.514304E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262368E+00 0.354551E-02 + local pseudopotentials : 0.648022E-03 0.875705E-05 + non-local pseudopotentials : 0.322045E+01 0.435195E-01 + hartree potentials : 0.116034E-01 0.156802E-03 + ion-ion interaction : 0.118788E+01 0.160524E-01 + structure factors : 0.974944E-01 0.131749E-02 + phase factors : 0.770092E-04 0.104066E-05 + masking and packing : 0.334153E+00 0.451558E-02 + queue fft : 0.342375E+01 0.462669E-01 + queue fft (serial) : 0.184257E+01 0.248997E-01 + queue fft (message passing): 0.129365E+01 0.174818E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:45:46 2011 <<< + Line search: + step= 0.09 grad=-2.8D-02 hess= 6.1D-01 energy= -208.896662 mode=bracket + new step= 0.02 predicted energy= -208.899578 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:45:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.280 0.851 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.019 gamma= 92.822 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499019 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965687E+03 -0.38804E-05 0.28380E-03 + 20 -0.2088965759E+03 -0.56145E-07 0.30805E-06 + 30 -0.2088965760E+03 -0.12634E-08 0.35105E-08 + 40 -0.2088965760E+03 -0.82372E-09 0.43460E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:46:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965760E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259525195E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596561955E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260664562E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009508390E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483839761E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454802973E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4208389755E+01 ( -0.87675E-01/electron) + V_Coul (planewave) : 0.9193123911E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803127622E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477244474E+00 + + orbital energies: + 0.6141747E+00 ( 16.713eV) + 0.5950983E+00 ( 16.194eV) + 0.5782145E+00 ( 15.734eV) + 0.5673538E+00 ( 15.439eV) + 0.5563423E+00 ( 15.139eV) + 0.5359933E+00 ( 14.585eV) + 0.5247300E+00 ( 14.279eV) + 0.5208224E+00 ( 14.172eV) + 0.4952942E+00 ( 13.478eV) + 0.4876683E+00 ( 13.270eV) + 0.4719991E+00 ( 12.844eV) + 0.4573125E+00 ( 12.444eV) + 0.4538020E+00 ( 12.349eV) + 0.4340570E+00 ( 11.811eV) + 0.4289174E+00 ( 11.672eV) + 0.4158083E+00 ( 11.315eV) + 0.4108086E+00 ( 11.179eV) + 0.3995777E+00 ( 10.873eV) + 0.3841585E+00 ( 10.454eV) + 0.3590448E+00 ( 9.770eV) + 0.3571423E+00 ( 9.718eV) + 0.3376622E+00 ( 9.188eV) + 0.3277210E+00 ( 8.918eV) + 0.3164768E+00 ( 8.612eV) + 0.2975841E+00 ( 8.098eV) + 0.2974045E+00 ( 8.093eV) + 0.2832651E+00 ( 7.708eV) + 0.2780892E+00 ( 7.567eV) + 0.2525950E+00 ( 6.874eV) + 0.2270759E+00 ( 6.179eV) + 0.2055423E+00 ( 5.593eV) + 0.2020609E+00 ( 5.498eV) + 0.1883861E+00 ( 5.126eV) + 0.1727469E+00 ( 4.701eV) + 0.1588439E+00 ( 4.322eV) + 0.1358622E+00 ( 3.697eV) + -0.7319754E-01 ( -1.992eV) + -0.7762062E-01 ( -2.112eV) + -0.1291518E+00 ( -3.514eV) + -0.1514360E+00 ( -4.121eV) + -0.1521790E+00 ( -4.141eV) + -0.1761803E+00 ( -4.794eV) + -0.1819553E+00 ( -4.951eV) + -0.2468676E+00 ( -6.718eV) + -0.2518195E+00 ( -6.852eV) + -0.2813442E+00 ( -7.656eV) + -0.3036265E+00 ( -8.262eV) + -0.4066319E+00 ( -11.065eV) + + Total PSPW energy : -0.2088965760E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306789E+01 + main loop : 0.117383E+02 + epilogue : 0.377932E-01 + total : 0.148440E+02 + cputime/step: 0.160799E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.903385E-01 0.123751E-02 + dot products : 0.239540E+01 0.328137E-01 + geodesic : 0.206865E+01 0.283377E-01 + ffm_dgemm : 0.381064E+00 0.522005E-02 + fmf_dgemm : 0.158691E+01 0.217386E-01 + m_diagonalize : 0.368557E-01 0.504873E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.259004E+00 0.354800E-02 + local pseudopotentials : 0.597000E-03 0.817808E-05 + non-local pseudopotentials : 0.312597E+01 0.428215E-01 + hartree potentials : 0.110376E-01 0.151200E-03 + ion-ion interaction : 0.118647E+01 0.162530E-01 + structure factors : 0.978763E-01 0.134077E-02 + phase factors : 0.650883E-04 0.891620E-06 + masking and packing : 0.327843E+00 0.449100E-02 + queue fft : 0.335071E+01 0.459002E-01 + queue fft (serial) : 0.180716E+01 0.247557E-01 + queue fft (message passing): 0.126188E+01 0.172860E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:46:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:46:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995859497396 48.00000000000001 4.1405026038887627E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.066 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496721 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:46:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943941E+03 -0.23537E-06 0.17410E-04 + 20 -0.2088943945E+03 -0.35764E-08 0.17139E-07 + 30 -0.2088943945E+03 -0.75626E-09 0.10304E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:46:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943945E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259558206E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595915453E+02 ( 0.95748E+00/electron) + exc-corr energy : -0.5260517416E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009549540E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483730636E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454629510E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4203533513E+01 ( -0.87574E-01/electron) + V_Coul (planewave) : 0.9191830905E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802930608E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477110230E+00 + + orbital energies: + 0.6141857E+00 ( 16.713eV) + 0.5949558E+00 ( 16.190eV) + 0.5782700E+00 ( 15.736eV) + 0.5675309E+00 ( 15.443eV) + 0.5563750E+00 ( 15.140eV) + 0.5361224E+00 ( 14.589eV) + 0.5247814E+00 ( 14.280eV) + 0.5208081E+00 ( 14.172eV) + 0.4952578E+00 ( 13.477eV) + 0.4875780E+00 ( 13.268eV) + 0.4719406E+00 ( 12.842eV) + 0.4571781E+00 ( 12.441eV) + 0.4537703E+00 ( 12.348eV) + 0.4340039E+00 ( 11.810eV) + 0.4290205E+00 ( 11.674eV) + 0.4157597E+00 ( 11.313eV) + 0.4108629E+00 ( 11.180eV) + 0.3995002E+00 ( 10.871eV) + 0.3841131E+00 ( 10.452eV) + 0.3590477E+00 ( 9.770eV) + 0.3570543E+00 ( 9.716eV) + 0.3377035E+00 ( 9.189eV) + 0.3277404E+00 ( 8.918eV) + 0.3163925E+00 ( 8.610eV) + 0.2976754E+00 ( 8.100eV) + 0.2974413E+00 ( 8.094eV) + 0.2832744E+00 ( 7.708eV) + 0.2781974E+00 ( 7.570eV) + 0.2526787E+00 ( 6.876eV) + 0.2271048E+00 ( 6.180eV) + 0.2056272E+00 ( 5.595eV) + 0.2021083E+00 ( 5.500eV) + 0.1883832E+00 ( 5.126eV) + 0.1727939E+00 ( 4.702eV) + 0.1587891E+00 ( 4.321eV) + 0.1358737E+00 ( 3.697eV) + -0.7320182E-01 ( -1.992eV) + -0.7765142E-01 ( -2.113eV) + -0.1292877E+00 ( -3.518eV) + -0.1514159E+00 ( -4.120eV) + -0.1522008E+00 ( -4.142eV) + -0.1761586E+00 ( -4.794eV) + -0.1819875E+00 ( -4.952eV) + -0.2468834E+00 ( -6.718eV) + -0.2517406E+00 ( -6.850eV) + -0.2813522E+00 ( -7.656eV) + -0.3036078E+00 ( -8.262eV) + -0.4066213E+00 ( -11.065eV) + + Total PSPW energy : -0.2088943945E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307647E+01 + main loop : 0.902149E+01 + epilogue : 0.375831E-01 + total : 0.121355E+02 + cputime/step: 0.161098E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.694799E-01 0.124071E-02 + dot products : 0.177070E+01 0.316196E-01 + geodesic : 0.153590E+01 0.274268E-01 + ffm_dgemm : 0.297488E+00 0.531229E-02 + fmf_dgemm : 0.128275E+01 0.229063E-01 + m_diagonalize : 0.290380E-01 0.518535E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198249E+00 0.354016E-02 + local pseudopotentials : 0.615835E-03 0.109971E-04 + non-local pseudopotentials : 0.241363E+01 0.431005E-01 + hartree potentials : 0.878668E-02 0.156905E-03 + ion-ion interaction : 0.890072E+00 0.158941E-01 + structure factors : 0.733232E-01 0.130934E-02 + phase factors : 0.727177E-04 0.129853E-05 + masking and packing : 0.254731E+00 0.454877E-02 + queue fft : 0.258551E+01 0.461699E-01 + queue fft (serial) : 0.139275E+01 0.248705E-01 + queue fft (message passing): 0.976062E+00 0.174297E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:46:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:46:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.097 gamma= 92.759 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495242 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:46:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067625E+03 -0.50410E-06 0.25232E-04 + 20 -0.2089067634E+03 -0.59545E-08 0.19990E-07 + 30 -0.2089067634E+03 -0.85308E-09 0.25943E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:46:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067634E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259334896E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596712406E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260690587E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009576834E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484010437E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454900039E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220338102E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193424812E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803160093E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477547840E+00 + + orbital energies: + 0.6142648E+00 ( 16.715eV) + 0.5948827E+00 ( 16.188eV) + 0.5784368E+00 ( 15.740eV) + 0.5674342E+00 ( 15.441eV) + 0.5562579E+00 ( 15.137eV) + 0.5354461E+00 ( 14.570eV) + 0.5244908E+00 ( 14.272eV) + 0.5206629E+00 ( 14.168eV) + 0.4952031E+00 ( 13.475eV) + 0.4877531E+00 ( 13.273eV) + 0.4718837E+00 ( 12.841eV) + 0.4570225E+00 ( 12.436eV) + 0.4537114E+00 ( 12.346eV) + 0.4338786E+00 ( 11.807eV) + 0.4292038E+00 ( 11.679eV) + 0.4156502E+00 ( 11.311eV) + 0.4108415E+00 ( 11.180eV) + 0.3994906E+00 ( 10.871eV) + 0.3840820E+00 ( 10.451eV) + 0.3589242E+00 ( 9.767eV) + 0.3569353E+00 ( 9.713eV) + 0.3375238E+00 ( 9.185eV) + 0.3278708E+00 ( 8.922eV) + 0.3162133E+00 ( 8.605eV) + 0.2974427E+00 ( 8.094eV) + 0.2974308E+00 ( 8.094eV) + 0.2831923E+00 ( 7.706eV) + 0.2783214E+00 ( 7.574eV) + 0.2528483E+00 ( 6.880eV) + 0.2270745E+00 ( 6.179eV) + 0.2056754E+00 ( 5.597eV) + 0.2019813E+00 ( 5.496eV) + 0.1883474E+00 ( 5.125eV) + 0.1727251E+00 ( 4.700eV) + 0.1587065E+00 ( 4.319eV) + 0.1358191E+00 ( 3.696eV) + -0.7309499E-01 ( -1.989eV) + -0.7754885E-01 ( -2.110eV) + -0.1292741E+00 ( -3.518eV) + -0.1512693E+00 ( -4.116eV) + -0.1520743E+00 ( -4.138eV) + -0.1760544E+00 ( -4.791eV) + -0.1819197E+00 ( -4.950eV) + -0.2467903E+00 ( -6.716eV) + -0.2515897E+00 ( -6.846eV) + -0.2812755E+00 ( -7.654eV) + -0.3035171E+00 ( -8.259eV) + -0.4065461E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067634E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306263E+01 + main loop : 0.884040E+01 + epilogue : 0.370731E-01 + total : 0.119401E+02 + cputime/step: 0.155095E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.698152E-01 0.122483E-02 + dot products : 0.175858E+01 0.308522E-01 + geodesic : 0.160996E+01 0.282449E-01 + ffm_dgemm : 0.300163E+00 0.526602E-02 + fmf_dgemm : 0.121231E+01 0.212685E-01 + m_diagonalize : 0.295777E-01 0.518908E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.202455E+00 0.355185E-02 + local pseudopotentials : 0.569105E-03 0.998430E-05 + non-local pseudopotentials : 0.222208E+01 0.389839E-01 + hartree potentials : 0.849247E-02 0.148991E-03 + ion-ion interaction : 0.890581E+00 0.156242E-01 + structure factors : 0.726006E-01 0.127369E-02 + phase factors : 0.612736E-04 0.107497E-05 + masking and packing : 0.259499E+00 0.455261E-02 + queue fft : 0.256976E+01 0.450835E-01 + queue fft (serial) : 0.141609E+01 0.248437E-01 + queue fft (message passing): 0.942017E+00 0.165266E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:46:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:46:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995905304856 48.00000000000000 4.0946951436637846E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.839 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.128 gamma= 92.733 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493806 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:46:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006257E+03 -0.20168E-06 0.12616E-04 + 20 -0.2089006261E+03 -0.30659E-08 0.13439E-07 + 30 -0.2089006261E+03 -0.88950E-09 0.63547E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:46:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006261E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259375497E+02 ( 0.47070E+00/electron) + hartree energy : 0.4595801806E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260502246E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009604017E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483831309E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454648016E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211549280E+01 ( -0.87741E-01/electron) + V_Coul (planewave) : 0.9191603613E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802906113E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477336687E+00 + + orbital energies: + 0.6143876E+00 ( 16.718eV) + 0.5947677E+00 ( 16.185eV) + 0.5786184E+00 ( 15.745eV) + 0.5675530E+00 ( 15.444eV) + 0.5562936E+00 ( 15.138eV) + 0.5354474E+00 ( 14.570eV) + 0.5245866E+00 ( 14.275eV) + 0.5206372E+00 ( 14.167eV) + 0.4953424E+00 ( 13.479eV) + 0.4877717E+00 ( 13.273eV) + 0.4718929E+00 ( 12.841eV) + 0.4569384E+00 ( 12.434eV) + 0.4537864E+00 ( 12.348eV) + 0.4339086E+00 ( 11.807eV) + 0.4292971E+00 ( 11.682eV) + 0.4155994E+00 ( 11.309eV) + 0.4108478E+00 ( 11.180eV) + 0.3994951E+00 ( 10.871eV) + 0.3840183E+00 ( 10.450eV) + 0.3589366E+00 ( 9.767eV) + 0.3568504E+00 ( 9.710eV) + 0.3375698E+00 ( 9.186eV) + 0.3279147E+00 ( 8.923eV) + 0.3161193E+00 ( 8.602eV) + 0.2974924E+00 ( 8.095eV) + 0.2974527E+00 ( 8.094eV) + 0.2831634E+00 ( 7.705eV) + 0.2783957E+00 ( 7.576eV) + 0.2529015E+00 ( 6.882eV) + 0.2272578E+00 ( 6.184eV) + 0.2057178E+00 ( 5.598eV) + 0.2019938E+00 ( 5.497eV) + 0.1883240E+00 ( 5.125eV) + 0.1727107E+00 ( 4.700eV) + 0.1585960E+00 ( 4.316eV) + 0.1357950E+00 ( 3.695eV) + -0.7314479E-01 ( -1.990eV) + -0.7760917E-01 ( -2.112eV) + -0.1293873E+00 ( -3.521eV) + -0.1513000E+00 ( -4.117eV) + -0.1521367E+00 ( -4.140eV) + -0.1760712E+00 ( -4.791eV) + -0.1819724E+00 ( -4.952eV) + -0.2468508E+00 ( -6.717eV) + -0.2515938E+00 ( -6.846eV) + -0.2813226E+00 ( -7.655eV) + -0.3035347E+00 ( -8.260eV) + -0.4065800E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006261E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.310219E+01 + main loop : 0.812761E+01 + epilogue : 0.365441E-01 + total : 0.112664E+02 + cputime/step: 0.153351E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.654917E-01 0.123569E-02 + dot products : 0.154169E+01 0.290885E-01 + geodesic : 0.136902E+01 0.258305E-01 + ffm_dgemm : 0.279671E+00 0.527681E-02 + fmf_dgemm : 0.113259E+01 0.213697E-01 + m_diagonalize : 0.274451E-01 0.517832E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.188156E+00 0.355012E-02 + local pseudopotentials : 0.605822E-03 0.114306E-04 + non-local pseudopotentials : 0.207606E+01 0.391710E-01 + hartree potentials : 0.783944E-02 0.147914E-03 + ion-ion interaction : 0.893204E+00 0.168529E-01 + structure factors : 0.693545E-01 0.130858E-02 + phase factors : 0.631809E-04 0.119209E-05 + masking and packing : 0.240077E+00 0.452976E-02 + queue fft : 0.237828E+01 0.448732E-01 + queue fft (serial) : 0.131118E+01 0.247392E-01 + queue fft (message passing): 0.876346E+00 0.165348E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:46:36 2011 <<< +warning: line search wanted E= -208.899578 found E= -208.896576 Flipped sign to alpha=-0.01 + + -------- + Step 160 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06211207 5.24421505 3.33537049 + 2 Si 14.0000 4.11552798 5.44322058 7.50701994 + 3 Si 14.0000 1.09446358 9.73301996 4.37999546 + 4 Si 14.0000 4.08317647 0.95441566 6.46239497 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79890646 7.61543297 8.96606564 + 7 Mg 12.0000 4.37873359 3.07200265 1.87632479 + 8 O 8.0000 1.00162421 8.18838397 1.87119742 + 9 O 8.0000 4.17601584 2.49905165 8.97119301 + 10 O 8.0000 3.57190694 6.66438219 4.34287775 + 11 O 8.0000 1.60573310 4.02305343 6.49951267 + 12 O 8.0000 1.60400623 4.40249239 0.47308376 + 13 O 8.0000 3.57363382 6.28494323 10.36930667 + 14 O 8.0000 1.71978163 1.35576759 2.72347112 + 15 O 8.0000 3.45785842 9.33166803 8.11891930 + 16 O 8.0000 4.50988851 10.30416887 3.95741395 + 17 O 8.0000 0.66775153 0.38326675 6.88497648 + 18 O 8.0000 -0.01925610 7.30366452 5.85513313 + 19 O 8.0000 5.19689615 3.38377110 4.98725729 + 20 H 1.0000 4.44254943 7.11886103 2.64132961 + 21 H 1.0000 0.73509061 3.56857459 8.20106082 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.097 gamma= 92.759 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:46:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.097 gamma= 92.759 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495242 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:46:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067630E+03 -0.24366E-06 0.13323E-04 + 20 -0.2089067634E+03 -0.32508E-08 0.16283E-07 + 30 -0.2089067634E+03 -0.95991E-09 0.69189E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:46:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067634E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2259335215E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596712681E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260690583E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009576834E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1484010432E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454900099E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4220334345E+01 ( -0.87924E-01/electron) + V_Coul (planewave) : 0.9193425363E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803160046E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477547620E+00 + + orbital energies: + 0.6142650E+00 ( 16.715eV) + 0.5948824E+00 ( 16.188eV) + 0.5784366E+00 ( 15.740eV) + 0.5674342E+00 ( 15.441eV) + 0.5562581E+00 ( 15.137eV) + 0.5354460E+00 ( 14.570eV) + 0.5244908E+00 ( 14.272eV) + 0.5206627E+00 ( 14.168eV) + 0.4952032E+00 ( 13.475eV) + 0.4877531E+00 ( 13.273eV) + 0.4718840E+00 ( 12.841eV) + 0.4570226E+00 ( 12.436eV) + 0.4537112E+00 ( 12.346eV) + 0.4338786E+00 ( 11.807eV) + 0.4292039E+00 ( 11.679eV) + 0.4156498E+00 ( 11.310eV) + 0.4108414E+00 ( 11.180eV) + 0.3994904E+00 ( 10.871eV) + 0.3840818E+00 ( 10.451eV) + 0.3589246E+00 ( 9.767eV) + 0.3569351E+00 ( 9.713eV) + 0.3375237E+00 ( 9.185eV) + 0.3278710E+00 ( 8.922eV) + 0.3162130E+00 ( 8.605eV) + 0.2974426E+00 ( 8.094eV) + 0.2974309E+00 ( 8.094eV) + 0.2831926E+00 ( 7.706eV) + 0.2783215E+00 ( 7.574eV) + 0.2528484E+00 ( 6.880eV) + 0.2270745E+00 ( 6.179eV) + 0.2056756E+00 ( 5.597eV) + 0.2019813E+00 ( 5.496eV) + 0.1883477E+00 ( 5.125eV) + 0.1727257E+00 ( 4.700eV) + 0.1587068E+00 ( 4.319eV) + 0.1358195E+00 ( 3.696eV) + -0.7309520E-01 ( -1.989eV) + -0.7754907E-01 ( -2.110eV) + -0.1292743E+00 ( -3.518eV) + -0.1512695E+00 ( -4.116eV) + -0.1520745E+00 ( -4.138eV) + -0.1760541E+00 ( -4.791eV) + -0.1819194E+00 ( -4.950eV) + -0.2467905E+00 ( -6.716eV) + -0.2515895E+00 ( -6.846eV) + -0.2812755E+00 ( -7.654eV) + -0.3035169E+00 ( -8.259eV) + -0.4065457E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067634E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00069 -0.00521 0.00988 ) + 2 Si ( -0.00069 0.00521 -0.00988 ) + 3 Si ( 0.00230 0.00559 -0.00570 ) + 4 Si ( -0.00230 -0.00559 0.00570 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01089 0.00280 -0.00066 ) + 7 Mg ( 0.01089 -0.00280 0.00066 ) + 8 O ( 0.01639 0.00234 0.00579 ) + 9 O ( -0.01639 -0.00234 -0.00579 ) + 10 O ( 0.00783 -0.00130 0.00192 ) + 11 O ( -0.00783 0.00130 -0.00192 ) + 12 O ( 0.00220 -0.02058 -0.00760 ) + 13 O ( -0.00220 0.02058 0.00760 ) + 14 O ( 0.00328 -0.00261 0.02099 ) + 15 O ( -0.00328 0.00261 -0.02099 ) + 16 O ( -0.04075 -0.01995 0.02459 ) + 17 O ( 0.04075 0.01995 -0.02459 ) + 18 O ( 0.00823 0.00350 -0.01647 ) + 19 O ( -0.00823 -0.00350 0.01647 ) + 20 H ( 0.00353 0.01081 -0.00521 ) + 21 H ( -0.00353 -0.01081 0.00521 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.980911E-01 + |F|/nion = 0.467100E-02 + max|Fatom|= 0.516081E-01 ( 2.654eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04691 0.03255 -0.03117 ) + ( 0.04775 0.02078 -0.02482 ) + ( -0.02599 -0.01951 0.07771 ) + =================================================== + |S| = 0.12106E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04121 + dE/db = 0.02047 + dE/dc = 0.08107 + dE/dalpha = 0.25850 + dE/dbeta = 0.21163 + dE/dgamma = -0.32754 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305960E+01 + main loop : 0.131302E+02 + epilogue : 0.376031E-01 + total : 0.162274E+02 + cputime/step: 0.247739E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.917852E-01 0.173180E-02 + dot products : 0.195038E+01 0.367996E-01 + geodesic : 0.148335E+01 0.279877E-01 + ffm_dgemm : 0.280688E+00 0.529600E-02 + fmf_dgemm : 0.113036E+01 0.213275E-01 + m_diagonalize : 0.279894E-01 0.528102E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.187758E+00 0.354261E-02 + local pseudopotentials : 0.438595E-02 0.827537E-04 + non-local pseudopotentials : 0.255888E+01 0.482808E-01 + hartree potentials : 0.822258E-02 0.155143E-03 + ion-ion interaction : 0.183309E+01 0.345866E-01 + structure factors : 0.884588E-01 0.166903E-02 + phase factors : 0.607967E-04 0.114711E-05 + masking and packing : 0.257203E+00 0.485288E-02 + queue fft : 0.242921E+01 0.458341E-01 + queue fft (serial) : 0.131861E+01 0.248794E-01 + queue fft (message passing): 0.904118E+00 0.170588E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:46:52 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 160 -208.90676344 -7.5D-03 0.29768 0.10495 0.00027 0.00171 13117.0 + ok ok + + Forcing step in negative mode 1 eval=-2.8D+03 grad= 7.3D-02 step=-9.0D-03 + Restricting large step in mode 2 eval= 4.8D-02 step= 5.5D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.18 + Restricting overall step due to uphill motion. alpha= 0.16 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:46:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975237853796 47.99999999999999 2.4762146203727298E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.548 -0.316 0.891 > + a2=< -0.083 10.953 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.616 b= 10.953 c= 10.043 + alpha= 89.686 beta= 89.662 gamma= 93.133 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62516198 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:46:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089019905E+03 -0.24521E-04 0.15104E-02 + 20 -0.2089020354E+03 -0.35800E-06 0.19134E-05 + 30 -0.2089020362E+03 -0.82231E-08 0.23923E-07 + 40 -0.2089020362E+03 -0.98400E-09 0.21217E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:47:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089020362E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259566376E+02 ( 0.47074E+00/electron) + hartree energy : 0.4600207774E+02 ( 0.95838E+00/electron) + exc-corr energy : -0.5261636735E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009235348E+03 ( -0.95678E+01/ion) + + kinetic (planewave) : 0.1484281009E+03 ( 0.30923E+01/electron) + V_local (planewave) : -0.1455790326E+03 ( -0.30329E+01/electron) + V_nl (planewave) : -0.4213280103E+01 ( -0.87777E-01/electron) + V_Coul (planewave) : 0.9200415548E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6804427993E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8477669416E+00 + + orbital energies: + 0.6136719E+00 ( 16.699eV) + 0.5957654E+00 ( 16.212eV) + 0.5777315E+00 ( 15.721eV) + 0.5678449E+00 ( 15.452eV) + 0.5562563E+00 ( 15.137eV) + 0.5351955E+00 ( 14.564eV) + 0.5241589E+00 ( 14.263eV) + 0.5209305E+00 ( 14.175eV) + 0.4953501E+00 ( 13.479eV) + 0.4883854E+00 ( 13.290eV) + 0.4727252E+00 ( 12.864eV) + 0.4586610E+00 ( 12.481eV) + 0.4540653E+00 ( 12.356eV) + 0.4345432E+00 ( 11.825eV) + 0.4276300E+00 ( 11.636eV) + 0.4162914E+00 ( 11.328eV) + 0.4103777E+00 ( 11.167eV) + 0.3999342E+00 ( 10.883eV) + 0.3846633E+00 ( 10.467eV) + 0.3589388E+00 ( 9.767eV) + 0.3580354E+00 ( 9.743eV) + 0.3372681E+00 ( 9.178eV) + 0.3275368E+00 ( 8.913eV) + 0.3171483E+00 ( 8.630eV) + 0.2973837E+00 ( 8.092eV) + 0.2971104E+00 ( 8.085eV) + 0.2832216E+00 ( 7.707eV) + 0.2772328E+00 ( 7.544eV) + 0.2519969E+00 ( 6.857eV) + 0.2267288E+00 ( 6.170eV) + 0.2055279E+00 ( 5.593eV) + 0.2018534E+00 ( 5.493eV) + 0.1884828E+00 ( 5.129eV) + 0.1724773E+00 ( 4.693eV) + 0.1595303E+00 ( 4.341eV) + 0.1357919E+00 ( 3.695eV) + -0.7328056E-01 ( -1.994eV) + -0.7748013E-01 ( -2.108eV) + -0.1282178E+00 ( -3.489eV) + -0.1517163E+00 ( -4.128eV) + -0.1521026E+00 ( -4.139eV) + -0.1765214E+00 ( -4.803eV) + -0.1817650E+00 ( -4.946eV) + -0.2469234E+00 ( -6.719eV) + -0.2525603E+00 ( -6.873eV) + -0.2813084E+00 ( -7.655eV) + -0.3039103E+00 ( -8.270eV) + -0.4068287E+00 ( -11.070eV) + + Total PSPW energy : -0.2089020362E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306176E+01 + main loop : 0.121388E+02 + epilogue : 0.367892E-01 + total : 0.152373E+02 + cputime/step: 0.155625E+00 ( 78 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.961692E-01 0.123294E-02 + dot products : 0.236336E+01 0.302994E-01 + geodesic : 0.210428E+01 0.269780E-01 + ffm_dgemm : 0.424222E+00 0.543875E-02 + fmf_dgemm : 0.173777E+01 0.222791E-01 + m_diagonalize : 0.410776E-01 0.526636E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274927E+00 0.352470E-02 + local pseudopotentials : 0.564814E-03 0.724120E-05 + non-local pseudopotentials : 0.316280E+01 0.405487E-01 + hartree potentials : 0.122523E-01 0.157081E-03 + ion-ion interaction : 0.118083E+01 0.151389E-01 + structure factors : 0.987599E-01 0.126615E-02 + phase factors : 0.660419E-04 0.846692E-06 + masking and packing : 0.354857E+00 0.454945E-02 + queue fft : 0.357194E+01 0.457941E-01 + queue fft (serial) : 0.193688E+01 0.248318E-01 + queue fft (message passing): 0.134247E+01 0.172111E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:47:08 2011 <<< + Line search: + step= 0.16 grad=-2.7D-02 hess= 3.5D-01 energy= -208.902036 mode=bracket + new step= 0.04 predicted energy= -208.907285 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:47:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991541968848 47.99999999999999 8.4580311515480844E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.283 0.854 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.616 b= 10.954 c= 10.043 + alpha= 89.698 beta= 89.993 gamma= 92.848 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499462 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:47:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968444E+03 -0.13448E-04 0.90066E-03 + 20 -0.2088968695E+03 -0.20238E-06 0.10924E-05 + 30 -0.2088968699E+03 -0.47663E-08 0.13786E-07 + 40 -0.2088968699E+03 -0.87476E-09 0.10552E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:47:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088968699E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2259611026E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596819238E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260752496E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009497080E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483880586E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454868175E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4209070473E+01 ( -0.87689E-01/electron) + V_Coul (planewave) : 0.9193638476E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803244517E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477228527E+00 + + orbital energies: + 0.6141647E+00 ( 16.712eV) + 0.5951666E+00 ( 16.195eV) + 0.5781994E+00 ( 15.734eV) + 0.5673953E+00 ( 15.440eV) + 0.5563363E+00 ( 15.139eV) + 0.5359419E+00 ( 14.584eV) + 0.5247110E+00 ( 14.278eV) + 0.5208411E+00 ( 14.173eV) + 0.4953336E+00 ( 13.479eV) + 0.4877278E+00 ( 13.272eV) + 0.4720393E+00 ( 12.845eV) + 0.4574037E+00 ( 12.447eV) + 0.4538212E+00 ( 12.349eV) + 0.4341102E+00 ( 11.813eV) + 0.4288406E+00 ( 11.669eV) + 0.4158499E+00 ( 11.316eV) + 0.4107709E+00 ( 11.178eV) + 0.3996289E+00 ( 10.875eV) + 0.3842066E+00 ( 10.455eV) + 0.3590594E+00 ( 9.771eV) + 0.3572142E+00 ( 9.720eV) + 0.3376473E+00 ( 9.188eV) + 0.3277168E+00 ( 8.918eV) + 0.3165358E+00 ( 8.613eV) + 0.2975444E+00 ( 8.097eV) + 0.2974125E+00 ( 8.093eV) + 0.2832797E+00 ( 7.708eV) + 0.2780315E+00 ( 7.566eV) + 0.2525457E+00 ( 6.872eV) + 0.2270699E+00 ( 6.179eV) + 0.2055484E+00 ( 5.593eV) + 0.2020523E+00 ( 5.498eV) + 0.1883841E+00 ( 5.126eV) + 0.1727325E+00 ( 4.700eV) + 0.1588973E+00 ( 4.324eV) + 0.1358590E+00 ( 3.697eV) + -0.7319652E-01 ( -1.992eV) + -0.7760114E-01 ( -2.112eV) + -0.1290751E+00 ( -3.512eV) + -0.1514494E+00 ( -4.121eV) + -0.1521604E+00 ( -4.141eV) + -0.1761990E+00 ( -4.795eV) + -0.1819285E+00 ( -4.951eV) + -0.2468696E+00 ( -6.718eV) + -0.2518707E+00 ( -6.854eV) + -0.2813358E+00 ( -7.656eV) + -0.3036375E+00 ( -8.262eV) + -0.4066408E+00 ( -11.065eV) + + Total PSPW energy : -0.2088968699E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306038E+01 + main loop : 0.123550E+02 + epilogue : 0.379481E-01 + total : 0.154534E+02 + cputime/step: 0.158398E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.953403E-01 0.122231E-02 + dot products : 0.249936E+01 0.320431E-01 + geodesic : 0.217346E+01 0.278648E-01 + ffm_dgemm : 0.413102E+00 0.529618E-02 + fmf_dgemm : 0.172466E+01 0.221110E-01 + m_diagonalize : 0.396225E-01 0.507981E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274913E+00 0.352453E-02 + local pseudopotentials : 0.593185E-03 0.760494E-05 + non-local pseudopotentials : 0.327953E+01 0.420452E-01 + hartree potentials : 0.118520E-01 0.151949E-03 + ion-ion interaction : 0.117979E+01 0.151255E-01 + structure factors : 0.100362E+00 0.128670E-02 + phase factors : 0.650883E-04 0.834465E-06 + masking and packing : 0.347196E+00 0.445123E-02 + queue fft : 0.356937E+01 0.457611E-01 + queue fft (serial) : 0.192022E+01 0.246182E-01 + queue fft (message passing): 0.134678E+01 0.172664E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:47:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:47:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995845411710 48.00000000000001 4.1545882901061759E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.781 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496250 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:47:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993711E+03 -0.99425E-06 0.52519E-04 + 20 -0.2088993729E+03 -0.13338E-07 0.71202E-07 + 30 -0.2088993729E+03 -0.99161E-09 0.68874E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:47:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993729E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259510839E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596320777E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260608591E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009557019E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483859029E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454755363E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211159524E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9192641555E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803051430E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477273923E+00 + + orbital energies: + 0.6142818E+00 ( 16.716eV) + 0.5950065E+00 ( 16.191eV) + 0.5783212E+00 ( 15.737eV) + 0.5674858E+00 ( 15.442eV) + 0.5563852E+00 ( 15.140eV) + 0.5358744E+00 ( 14.582eV) + 0.5246104E+00 ( 14.275eV) + 0.5207443E+00 ( 14.170eV) + 0.4952488E+00 ( 13.477eV) + 0.4876659E+00 ( 13.270eV) + 0.4718256E+00 ( 12.839eV) + 0.4570971E+00 ( 12.438eV) + 0.4537584E+00 ( 12.347eV) + 0.4339600E+00 ( 11.809eV) + 0.4290242E+00 ( 11.674eV) + 0.4157546E+00 ( 11.313eV) + 0.4108841E+00 ( 11.181eV) + 0.3994908E+00 ( 10.871eV) + 0.3841126E+00 ( 10.452eV) + 0.3589665E+00 ( 9.768eV) + 0.3570092E+00 ( 9.715eV) + 0.3375882E+00 ( 9.186eV) + 0.3278231E+00 ( 8.921eV) + 0.3163536E+00 ( 8.608eV) + 0.2976179E+00 ( 8.099eV) + 0.2974535E+00 ( 8.094eV) + 0.2832807E+00 ( 7.709eV) + 0.2781990E+00 ( 7.570eV) + 0.2527281E+00 ( 6.877eV) + 0.2270676E+00 ( 6.179eV) + 0.2056598E+00 ( 5.596eV) + 0.2020479E+00 ( 5.498eV) + 0.1884184E+00 ( 5.127eV) + 0.1727178E+00 ( 4.700eV) + 0.1588279E+00 ( 4.322eV) + 0.1358744E+00 ( 3.697eV) + -0.7316796E-01 ( -1.991eV) + -0.7761317E-01 ( -2.112eV) + -0.1292686E+00 ( -3.518eV) + -0.1513600E+00 ( -4.119eV) + -0.1521409E+00 ( -4.140eV) + -0.1761042E+00 ( -4.792eV) + -0.1819404E+00 ( -4.951eV) + -0.2468543E+00 ( -6.717eV) + -0.2517068E+00 ( -6.849eV) + -0.2813196E+00 ( -7.655eV) + -0.3035578E+00 ( -8.260eV) + -0.4065774E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993729E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306037E+01 + main loop : 0.960744E+01 + epilogue : 0.374780E-01 + total : 0.127053E+02 + cputime/step: 0.157499E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.746496E-01 0.122376E-02 + dot products : 0.192670E+01 0.315853E-01 + geodesic : 0.167595E+01 0.274746E-01 + ffm_dgemm : 0.327315E+00 0.536581E-02 + fmf_dgemm : 0.136211E+01 0.223296E-01 + m_diagonalize : 0.319989E-01 0.524572E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215436E+00 0.353173E-02 + local pseudopotentials : 0.582933E-03 0.955629E-05 + non-local pseudopotentials : 0.253648E+01 0.415817E-01 + hartree potentials : 0.955606E-02 0.156657E-03 + ion-ion interaction : 0.892415E+00 0.146298E-01 + structure factors : 0.767164E-01 0.125765E-02 + phase factors : 0.660419E-04 0.108265E-05 + masking and packing : 0.277436E+00 0.454814E-02 + queue fft : 0.279686E+01 0.458502E-01 + queue fft (serial) : 0.150631E+01 0.246936E-01 + queue fft (message passing): 0.105522E+01 0.172987E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:47:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:47:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995888804222 48.00000000000000 4.1111957777673069E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.270 0.840 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.123 gamma= 92.736 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494267 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:47:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006649E+03 -0.77205E-06 0.38614E-04 + 20 -0.2089006662E+03 -0.98086E-08 0.43972E-07 + 30 -0.2089006663E+03 -0.94734E-09 0.47754E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:47:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006663E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2259347846E+02 ( 0.47070E+00/electron) + hartree energy : 0.4595854654E+02 ( 0.95747E+00/electron) + exc-corr energy : -0.5260507245E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009596566E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483833263E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454662174E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4211592590E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9191709308E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802913088E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477357327E+00 + + orbital energies: + 0.6143803E+00 ( 16.718eV) + 0.5947735E+00 ( 16.185eV) + 0.5786115E+00 ( 15.745eV) + 0.5675565E+00 ( 15.444eV) + 0.5562883E+00 ( 15.137eV) + 0.5354338E+00 ( 14.570eV) + 0.5245787E+00 ( 14.275eV) + 0.5206325E+00 ( 14.167eV) + 0.4953433E+00 ( 13.479eV) + 0.4877737E+00 ( 13.273eV) + 0.4718952E+00 ( 12.841eV) + 0.4569505E+00 ( 12.434eV) + 0.4537889E+00 ( 12.348eV) + 0.4339117E+00 ( 11.807eV) + 0.4292832E+00 ( 11.681eV) + 0.4155966E+00 ( 11.309eV) + 0.4108383E+00 ( 11.180eV) + 0.3994986E+00 ( 10.871eV) + 0.3840235E+00 ( 10.450eV) + 0.3589331E+00 ( 9.767eV) + 0.3568568E+00 ( 9.711eV) + 0.3375628E+00 ( 9.186eV) + 0.3279080E+00 ( 8.923eV) + 0.3161241E+00 ( 8.602eV) + 0.2974913E+00 ( 8.095eV) + 0.2974444E+00 ( 8.094eV) + 0.2831612E+00 ( 7.705eV) + 0.2783816E+00 ( 7.575eV) + 0.2528901E+00 ( 6.882eV) + 0.2272517E+00 ( 6.184eV) + 0.2057177E+00 ( 5.598eV) + 0.2019884E+00 ( 5.496eV) + 0.1883210E+00 ( 5.125eV) + 0.1727041E+00 ( 4.700eV) + 0.1585991E+00 ( 4.316eV) + 0.1357899E+00 ( 3.695eV) + -0.7315127E-01 ( -1.991eV) + -0.7761045E-01 ( -2.112eV) + -0.1293784E+00 ( -3.521eV) + -0.1513081E+00 ( -4.117eV) + -0.1521403E+00 ( -4.140eV) + -0.1760766E+00 ( -4.791eV) + -0.1819738E+00 ( -4.952eV) + -0.2468538E+00 ( -6.717eV) + -0.2516051E+00 ( -6.847eV) + -0.2813235E+00 ( -7.655eV) + -0.3035399E+00 ( -8.260eV) + -0.4065834E+00 ( -11.064eV) + + Total PSPW energy : -0.2089006663E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305844E+01 + main loop : 0.936911E+01 + epilogue : 0.369961E-01 + total : 0.124645E+02 + cputime/step: 0.158798E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.724483E-01 0.122794E-02 + dot products : 0.189781E+01 0.321662E-01 + geodesic : 0.163046E+01 0.276350E-01 + ffm_dgemm : 0.317960E+00 0.538915E-02 + fmf_dgemm : 0.131427E+01 0.222757E-01 + m_diagonalize : 0.307264E-01 0.520787E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208214E+00 0.352905E-02 + local pseudopotentials : 0.609159E-03 0.103247E-04 + non-local pseudopotentials : 0.249195E+01 0.422364E-01 + hartree potentials : 0.910068E-02 0.154249E-03 + ion-ion interaction : 0.889630E+00 0.150785E-01 + structure factors : 0.757840E-01 0.128447E-02 + phase factors : 0.729561E-04 0.123654E-05 + masking and packing : 0.268401E+00 0.454917E-02 + queue fft : 0.270467E+01 0.458419E-01 + queue fft (serial) : 0.145733E+01 0.247005E-01 + queue fft (message passing): 0.101897E+01 0.172706E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:47:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:47:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995439492486 48.00000000000001 4.5605075136734285E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.781 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496250 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:47:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993754E+03 -0.75901E-06 0.37004E-04 + 20 -0.2088993767E+03 -0.91807E-08 0.42568E-07 + 30 -0.2088993767E+03 -0.96998E-09 0.42590E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993767E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259513613E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596272653E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260605630E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009562045E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483857873E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454745311E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211098637E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9192545305E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803047444E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477270867E+00 + + orbital energies: + 0.6142841E+00 ( 16.716eV) + 0.5949976E+00 ( 16.191eV) + 0.5783242E+00 ( 15.737eV) + 0.5674809E+00 ( 15.442eV) + 0.5563796E+00 ( 15.140eV) + 0.5358749E+00 ( 14.582eV) + 0.5246119E+00 ( 14.276eV) + 0.5207507E+00 ( 14.170eV) + 0.4952466E+00 ( 13.476eV) + 0.4876639E+00 ( 13.270eV) + 0.4718312E+00 ( 12.839eV) + 0.4570885E+00 ( 12.438eV) + 0.4537568E+00 ( 12.347eV) + 0.4339646E+00 ( 11.809eV) + 0.4290258E+00 ( 11.674eV) + 0.4157497E+00 ( 11.313eV) + 0.4108841E+00 ( 11.181eV) + 0.3994932E+00 ( 10.871eV) + 0.3841120E+00 ( 10.452eV) + 0.3589692E+00 ( 9.768eV) + 0.3570035E+00 ( 9.715eV) + 0.3375925E+00 ( 9.186eV) + 0.3278198E+00 ( 8.921eV) + 0.3163535E+00 ( 8.608eV) + 0.2976185E+00 ( 8.099eV) + 0.2974540E+00 ( 8.094eV) + 0.2832847E+00 ( 7.709eV) + 0.2782067E+00 ( 7.570eV) + 0.2527302E+00 ( 6.877eV) + 0.2270686E+00 ( 6.179eV) + 0.2056617E+00 ( 5.596eV) + 0.2020475E+00 ( 5.498eV) + 0.1884230E+00 ( 5.127eV) + 0.1727230E+00 ( 4.700eV) + 0.1588163E+00 ( 4.322eV) + 0.1358774E+00 ( 3.697eV) + -0.7316788E-01 ( -1.991eV) + -0.7761029E-01 ( -2.112eV) + -0.1292767E+00 ( -3.518eV) + -0.1513648E+00 ( -4.119eV) + -0.1521399E+00 ( -4.140eV) + -0.1761008E+00 ( -4.792eV) + -0.1819360E+00 ( -4.951eV) + -0.2468522E+00 ( -6.717eV) + -0.2517050E+00 ( -6.849eV) + -0.2813218E+00 ( -7.655eV) + -0.3035492E+00 ( -8.260eV) + -0.4065774E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993767E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305898E+01 + main loop : 0.937656E+01 + epilogue : 0.367322E-01 + total : 0.124723E+02 + cputime/step: 0.158925E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.735662E-01 0.124688E-02 + dot products : 0.190607E+01 0.323062E-01 + geodesic : 0.163896E+01 0.277790E-01 + ffm_dgemm : 0.318158E+00 0.539250E-02 + fmf_dgemm : 0.131306E+01 0.222553E-01 + m_diagonalize : 0.306549E-01 0.519575E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208077E+00 0.352673E-02 + local pseudopotentials : 0.602961E-03 0.102197E-04 + non-local pseudopotentials : 0.249004E+01 0.422041E-01 + hartree potentials : 0.924587E-02 0.156710E-03 + ion-ion interaction : 0.884659E+00 0.149942E-01 + structure factors : 0.754004E-01 0.127797E-02 + phase factors : 0.751019E-04 0.127291E-05 + masking and packing : 0.270496E+00 0.458468E-02 + queue fft : 0.270825E+01 0.459025E-01 + queue fft (serial) : 0.145495E+01 0.246601E-01 + queue fft (message passing): 0.102516E+01 0.173756E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:01 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.071 gamma= 92.781 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496250 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993842E+03 -0.32396E-08 0.85346E-06 + 20 -0.2088993842E+03 -0.84586E-09 0.72632E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993842E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259517912E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596175175E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260599289E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009572087E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483855328E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454724938E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210973393E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9192350350E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803039003E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477265358E+00 + + orbital energies: + 0.6142883E+00 ( 16.716eV) + 0.5949793E+00 ( 16.190eV) + 0.5783303E+00 ( 15.737eV) + 0.5674699E+00 ( 15.442eV) + 0.5563678E+00 ( 15.140eV) + 0.5358757E+00 ( 14.582eV) + 0.5246145E+00 ( 14.276eV) + 0.5207638E+00 ( 14.171eV) + 0.4952421E+00 ( 13.476eV) + 0.4876595E+00 ( 13.270eV) + 0.4718420E+00 ( 12.840eV) + 0.4570706E+00 ( 12.438eV) + 0.4537541E+00 ( 12.347eV) + 0.4339738E+00 ( 11.809eV) + 0.4290289E+00 ( 11.675eV) + 0.4157405E+00 ( 11.313eV) + 0.4108844E+00 ( 11.181eV) + 0.3994983E+00 ( 10.871eV) + 0.3841107E+00 ( 10.452eV) + 0.3589740E+00 ( 9.768eV) + 0.3569921E+00 ( 9.714eV) + 0.3376011E+00 ( 9.187eV) + 0.3278131E+00 ( 8.920eV) + 0.3163538E+00 ( 8.608eV) + 0.2976202E+00 ( 8.099eV) + 0.2974547E+00 ( 8.094eV) + 0.2832920E+00 ( 7.709eV) + 0.2782224E+00 ( 7.571eV) + 0.2527342E+00 ( 6.877eV) + 0.2270705E+00 ( 6.179eV) + 0.2056654E+00 ( 5.596eV) + 0.2020472E+00 ( 5.498eV) + 0.1884316E+00 ( 5.128eV) + 0.1727324E+00 ( 4.700eV) + 0.1587922E+00 ( 4.321eV) + 0.1358830E+00 ( 3.698eV) + -0.7316793E-01 ( -1.991eV) + -0.7760415E-01 ( -2.112eV) + -0.1292930E+00 ( -3.518eV) + -0.1513741E+00 ( -4.119eV) + -0.1521369E+00 ( -4.140eV) + -0.1760950E+00 ( -4.792eV) + -0.1819275E+00 ( -4.951eV) + -0.2468484E+00 ( -6.717eV) + -0.2517020E+00 ( -6.849eV) + -0.2813258E+00 ( -7.655eV) + -0.3035321E+00 ( -8.260eV) + -0.4065780E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993842E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222378E+00 + main loop : 0.501309E+01 + epilogue : 0.365310E-01 + total : 0.527200E+01 + cputime/step: 0.161713E+00 ( 31 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.398450E-01 0.128532E-02 + dot products : 0.961598E+00 0.310193E-01 + geodesic : 0.785976E+00 0.253541E-01 + ffm_dgemm : 0.159931E+00 0.515908E-02 + fmf_dgemm : 0.650707E+00 0.209905E-01 + m_diagonalize : 0.156698E-01 0.505478E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109255E+00 0.352434E-02 + local pseudopotentials : 0.581026E-03 0.187428E-04 + non-local pseudopotentials : 0.131977E+01 0.425733E-01 + hartree potentials : 0.487781E-02 0.157349E-03 + ion-ion interaction : 0.589785E+00 0.190253E-01 + structure factors : 0.450187E-01 0.145222E-02 + phase factors : 0.638962E-04 0.206117E-05 + masking and packing : 0.145695E+00 0.469985E-02 + queue fft : 0.141319E+01 0.455869E-01 + queue fft (serial) : 0.762406E+00 0.245938E-01 + queue fft (message passing): 0.531601E+00 0.171484E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:06 2011 <<< +warning: line search wanted E= -208.907285 found E= -208.896870 Giving up search, set alpha= 0.00 + + -------- + Step 161 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06207742 5.24388490 3.33574802 + 2 Si 14.0000 4.11536333 5.44226371 7.50810095 + 3 Si 14.0000 1.09444484 9.73268060 4.38036050 + 4 Si 14.0000 4.08299591 0.95346801 6.46348847 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886801 7.61504426 8.96650817 + 7 Mg 12.0000 4.37857273 3.07110434 1.87734081 + 8 O 8.0000 1.00153605 8.18800800 1.87155804 + 9 O 8.0000 4.17590470 2.49814061 8.97229093 + 10 O 8.0000 3.57182500 6.66362974 4.34370615 + 11 O 8.0000 1.60561575 4.02251887 6.50014282 + 12 O 8.0000 1.60404136 4.40223509 0.47338391 + 13 O 8.0000 3.57339939 6.28391352 10.37046506 + 14 O 8.0000 1.71970054 1.35539088 2.72396299 + 15 O 8.0000 3.45774021 9.33075773 8.11988598 + 16 O 8.0000 4.50963140 10.30310702 3.95856180 + 17 O 8.0000 0.66780934 0.38304159 6.88528717 + 18 O 8.0000 -0.01920085 7.30356267 5.85524720 + 19 O 8.0000 5.19664160 3.38258593 4.98860177 + 20 H 1.0000 4.44229178 7.11788137 2.64227018 + 21 H 1.0000 0.73514897 3.56826723 8.20157879 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.770 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.770 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495742 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992339E+03 -0.19793E-07 0.20514E-05 + 20 -0.2088992339E+03 -0.37531E-09 0.14210E-08 + 30 -0.2088992339E+03 -0.15534E-09 0.85394E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992339E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259505333E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596190878E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260575138E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009566937E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483843765E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454721844E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210889656E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192381756E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803006659E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477261969E+00 + + orbital energies: + 0.6142915E+00 ( 16.716eV) + 0.5949791E+00 ( 16.190eV) + 0.5783321E+00 ( 15.737eV) + 0.5674688E+00 ( 15.442eV) + 0.5563916E+00 ( 15.140eV) + 0.5359030E+00 ( 14.583eV) + 0.5246239E+00 ( 14.276eV) + 0.5207418E+00 ( 14.170eV) + 0.4952351E+00 ( 13.476eV) + 0.4876445E+00 ( 13.270eV) + 0.4718106E+00 ( 12.839eV) + 0.4570566E+00 ( 12.437eV) + 0.4537500E+00 ( 12.347eV) + 0.4339393E+00 ( 11.808eV) + 0.4290610E+00 ( 11.675eV) + 0.4157431E+00 ( 11.313eV) + 0.4109045E+00 ( 11.181eV) + 0.3994709E+00 ( 10.870eV) + 0.3840923E+00 ( 10.452eV) + 0.3589649E+00 ( 9.768eV) + 0.3569798E+00 ( 9.714eV) + 0.3375990E+00 ( 9.187eV) + 0.3278301E+00 ( 8.921eV) + 0.3163298E+00 ( 8.608eV) + 0.2976382E+00 ( 8.099eV) + 0.2974515E+00 ( 8.094eV) + 0.2832779E+00 ( 7.708eV) + 0.2782300E+00 ( 7.571eV) + 0.2527539E+00 ( 6.878eV) + 0.2270748E+00 ( 6.179eV) + 0.2056580E+00 ( 5.596eV) + 0.2020555E+00 ( 5.498eV) + 0.1884215E+00 ( 5.127eV) + 0.1727281E+00 ( 4.700eV) + 0.1588072E+00 ( 4.321eV) + 0.1358796E+00 ( 3.698eV) + -0.7316300E-01 ( -1.991eV) + -0.7761872E-01 ( -2.112eV) + -0.1293017E+00 ( -3.519eV) + -0.1513487E+00 ( -4.118eV) + -0.1521443E+00 ( -4.140eV) + -0.1760937E+00 ( -4.792eV) + -0.1819481E+00 ( -4.951eV) + -0.2468515E+00 ( -6.717eV) + -0.2516801E+00 ( -6.849eV) + -0.2813216E+00 ( -7.655eV) + -0.3035499E+00 ( -8.260eV) + -0.4065716E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992339E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00081 -0.00508 0.00977 ) + 2 Si ( -0.00081 0.00508 -0.00977 ) + 3 Si ( 0.00388 0.00646 -0.00640 ) + 4 Si ( -0.00388 -0.00646 0.00640 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00263 -0.00071 ) + 7 Mg ( 0.01101 -0.00263 0.00071 ) + 8 O ( 0.01086 -0.00080 0.00850 ) + 9 O ( -0.01086 0.00080 -0.00850 ) + 10 O ( 0.01452 0.00221 -0.00129 ) + 11 O ( -0.01452 -0.00221 0.00129 ) + 12 O ( 0.01046 -0.01597 -0.01156 ) + 13 O ( -0.01046 0.01597 0.01156 ) + 14 O ( 0.00273 -0.00318 0.02127 ) + 15 O ( -0.00273 0.00318 -0.02127 ) + 16 O ( -0.04230 -0.02060 0.02530 ) + 17 O ( 0.04230 0.02060 -0.02530 ) + 18 O ( 0.01142 0.00540 -0.01793 ) + 19 O ( -0.01142 -0.00540 0.01793 ) + 20 H ( 0.00325 0.01060 -0.00499 ) + 21 H ( -0.00325 -0.01060 0.00499 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102056E+00 + |F|/nion = 0.485981E-02 + max|Fatom|= 0.534241E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04789 0.03294 -0.03156 ) + ( 0.04827 0.02064 -0.02527 ) + ( -0.02651 -0.01988 0.07739 ) + =================================================== + |S| = 0.12188E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04208 + dE/db = 0.02032 + dE/dc = 0.08080 + dE/dalpha = 0.26318 + dE/dbeta = 0.21591 + dE/dgamma = -0.33123 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304725E+01 + main loop : 0.124091E+02 + epilogue : 0.369198E-01 + total : 0.154933E+02 + cputime/step: 0.243317E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.898430E-01 0.176163E-02 + dot products : 0.170383E+01 0.334083E-01 + geodesic : 0.133186E+01 0.261149E-01 + ffm_dgemm : 0.254289E+00 0.498606E-02 + fmf_dgemm : 0.103609E+01 0.203154E-01 + m_diagonalize : 0.249615E-01 0.489441E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180143E+00 0.353221E-02 + local pseudopotentials : 0.461125E-02 0.904167E-04 + non-local pseudopotentials : 0.231047E+01 0.453033E-01 + hartree potentials : 0.751948E-02 0.147441E-03 + ion-ion interaction : 0.182960E+01 0.358745E-01 + structure factors : 0.828650E-01 0.162480E-02 + phase factors : 0.689030E-04 0.135104E-05 + masking and packing : 0.249677E+00 0.489563E-02 + queue fft : 0.227614E+01 0.446303E-01 + queue fft (serial) : 0.126045E+01 0.247147E-01 + queue fft (message passing): 0.834348E+00 0.163598E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 161 -208.89923393 7.5D-03 0.30672 0.10822 0.00023 0.00143 13206.1 + ok ok + + Forcing step in negative mode 1 eval=-3.3D+03 grad= 2.6D-01 step=-9.0D-03 + Restricting large step in mode 2 eval= 2.0D-02 step= 1.3D+00 new= 3.0D-01 + Restricting large step in mode 3 eval= 1.6D-01 step=-3.1D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.17 + Restricting overall step due to uphill motion. alpha= 0.08 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987446326528 48.00000000000000 1.2553673472126547E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.299 0.869 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.615 b= 10.954 c= 10.043 + alpha= 89.693 beta= 89.857 gamma= 92.990 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501529 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088950071E+03 -0.71908E-05 0.44927E-03 + 20 -0.2088950201E+03 -0.10059E-06 0.57606E-06 + 30 -0.2088950203E+03 -0.21817E-08 0.63675E-08 + 40 -0.2088950203E+03 -0.95440E-09 0.20941E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088950203E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260130146E+02 ( 0.47086E+00/electron) + hartree energy : 0.4597768665E+02 ( 0.95787E+00/electron) + exc-corr energy : -0.5261151592E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009448668E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483987753E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1455105319E+03 ( -0.30315E+01/electron) + V_nl (planewave) : -0.4204567615E+01 ( -0.87595E-01/electron) + V_Coul (planewave) : 0.9195537329E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6803774766E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8476988681E+00 + + orbital energies: + 0.6141133E+00 ( 16.711eV) + 0.5955830E+00 ( 16.207eV) + 0.5781278E+00 ( 15.732eV) + 0.5677766E+00 ( 15.450eV) + 0.5562925E+00 ( 15.138eV) + 0.5356187E+00 ( 14.575eV) + 0.5245746E+00 ( 14.275eV) + 0.5209646E+00 ( 14.176eV) + 0.4954677E+00 ( 13.482eV) + 0.4880837E+00 ( 13.282eV) + 0.4724601E+00 ( 12.856eV) + 0.4579361E+00 ( 12.461eV) + 0.4538884E+00 ( 12.351eV) + 0.4343740E+00 ( 11.820eV) + 0.4284323E+00 ( 11.658eV) + 0.4160647E+00 ( 11.322eV) + 0.4105750E+00 ( 11.172eV) + 0.3999132E+00 ( 10.882eV) + 0.3844722E+00 ( 10.462eV) + 0.3591185E+00 ( 9.772eV) + 0.3575841E+00 ( 9.730eV) + 0.3376013E+00 ( 9.187eV) + 0.3278249E+00 ( 8.921eV) + 0.3169423E+00 ( 8.625eV) + 0.2974542E+00 ( 8.094eV) + 0.2973204E+00 ( 8.091eV) + 0.2833343E+00 ( 7.710eV) + 0.2777063E+00 ( 7.557eV) + 0.2522580E+00 ( 6.864eV) + 0.2270152E+00 ( 6.177eV) + 0.2056283E+00 ( 5.595eV) + 0.2020023E+00 ( 5.497eV) + 0.1884218E+00 ( 5.127eV) + 0.1726938E+00 ( 4.699eV) + 0.1592342E+00 ( 4.333eV) + 0.1358608E+00 ( 3.697eV) + -0.7323132E-01 ( -1.993eV) + -0.7756234E-01 ( -2.111eV) + -0.1287052E+00 ( -3.502eV) + -0.1515468E+00 ( -4.124eV) + -0.1521036E+00 ( -4.139eV) + -0.1763131E+00 ( -4.798eV) + -0.1818055E+00 ( -4.947eV) + -0.2469048E+00 ( -6.719eV) + -0.2521636E+00 ( -6.862eV) + -0.2813305E+00 ( -7.655eV) + -0.3037096E+00 ( -8.264eV) + -0.4066923E+00 ( -11.067eV) + + Total PSPW energy : -0.2088950203E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306186E+01 + main loop : 0.117308E+02 + epilogue : 0.376170E-01 + total : 0.148303E+02 + cputime/step: 0.160696E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.893409E-01 0.122385E-02 + dot products : 0.233221E+01 0.319481E-01 + geodesic : 0.200796E+01 0.275064E-01 + ffm_dgemm : 0.391491E+00 0.536289E-02 + fmf_dgemm : 0.162504E+01 0.222608E-01 + m_diagonalize : 0.380459E-01 0.521176E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257465E+00 0.352692E-02 + local pseudopotentials : 0.581980E-03 0.797233E-05 + non-local pseudopotentials : 0.311235E+01 0.426350E-01 + hartree potentials : 0.115798E-01 0.158627E-03 + ion-ion interaction : 0.118014E+01 0.161662E-01 + structure factors : 0.979614E-01 0.134194E-02 + phase factors : 0.710487E-04 0.973270E-06 + masking and packing : 0.330038E+00 0.452107E-02 + queue fft : 0.338777E+01 0.464078E-01 + queue fft (serial) : 0.181387E+01 0.248475E-01 + queue fft (message passing): 0.128847E+01 0.176503E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:36 2011 <<< + Line search: + step= 0.08 grad=-3.1D-02 hess= 9.8D-01 energy= -208.895020 mode=bracket + new step= 0.02 predicted energy= -208.899481 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.041 gamma= 92.812 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496636 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088964043E+03 -0.45250E-05 0.30490E-03 + 20 -0.2088964127E+03 -0.66761E-07 0.37829E-06 + 30 -0.2088964128E+03 -0.14869E-08 0.43505E-08 + 40 -0.2088964128E+03 -0.97086E-09 0.49504E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964128E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259676062E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596325187E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260651676E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009544931E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483835374E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454739410E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4208251267E+01 ( -0.87672E-01/electron) + V_Coul (planewave) : 0.9192650374E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803108827E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477138298E+00 + + orbital energies: + 0.6142091E+00 ( 16.714eV) + 0.5950772E+00 ( 16.193eV) + 0.5782465E+00 ( 15.735eV) + 0.5673414E+00 ( 15.438eV) + 0.5563680E+00 ( 15.140eV) + 0.5360549E+00 ( 14.587eV) + 0.5247630E+00 ( 14.280eV) + 0.5208496E+00 ( 14.173eV) + 0.4952959E+00 ( 13.478eV) + 0.4876668E+00 ( 13.270eV) + 0.4719920E+00 ( 12.844eV) + 0.4572647E+00 ( 12.443eV) + 0.4537926E+00 ( 12.348eV) + 0.4340494E+00 ( 11.811eV) + 0.4289768E+00 ( 11.673eV) + 0.4158276E+00 ( 11.315eV) + 0.4108503E+00 ( 11.180eV) + 0.3995688E+00 ( 10.873eV) + 0.3841385E+00 ( 10.453eV) + 0.3590648E+00 ( 9.771eV) + 0.3571202E+00 ( 9.718eV) + 0.3376943E+00 ( 9.189eV) + 0.3277552E+00 ( 8.919eV) + 0.3164609E+00 ( 8.611eV) + 0.2976207E+00 ( 8.099eV) + 0.2974103E+00 ( 8.093eV) + 0.2832786E+00 ( 7.708eV) + 0.2781521E+00 ( 7.569eV) + 0.2526447E+00 ( 6.875eV) + 0.2271064E+00 ( 6.180eV) + 0.2055433E+00 ( 5.593eV) + 0.2020868E+00 ( 5.499eV) + 0.1884009E+00 ( 5.127eV) + 0.1727793E+00 ( 4.702eV) + 0.1588380E+00 ( 4.322eV) + 0.1358880E+00 ( 3.698eV) + -0.7316571E-01 ( -1.991eV) + -0.7761129E-01 ( -2.112eV) + -0.1291857E+00 ( -3.515eV) + -0.1513990E+00 ( -4.120eV) + -0.1521578E+00 ( -4.140eV) + -0.1761555E+00 ( -4.793eV) + -0.1819435E+00 ( -4.951eV) + -0.2468539E+00 ( -6.717eV) + -0.2517707E+00 ( -6.851eV) + -0.2813377E+00 ( -7.656eV) + -0.3036013E+00 ( -8.261eV) + -0.4066154E+00 ( -11.065eV) + + Total PSPW energy : -0.2088964128E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305014E+01 + main loop : 0.116389E+02 + epilogue : 0.368690E-01 + total : 0.147259E+02 + cputime/step: 0.161651E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.888457E-01 0.123397E-02 + dot products : 0.237899E+01 0.330415E-01 + geodesic : 0.209901E+01 0.291530E-01 + ffm_dgemm : 0.376899E+00 0.523471E-02 + fmf_dgemm : 0.157311E+01 0.218487E-01 + m_diagonalize : 0.367329E-01 0.510179E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254069E+00 0.352874E-02 + local pseudopotentials : 0.594854E-03 0.826187E-05 + non-local pseudopotentials : 0.306575E+01 0.425798E-01 + hartree potentials : 0.112162E-01 0.155780E-03 + ion-ion interaction : 0.118067E+01 0.163981E-01 + structure factors : 0.972457E-01 0.135063E-02 + phase factors : 0.679493E-04 0.943740E-06 + masking and packing : 0.322803E+00 0.448338E-02 + queue fft : 0.329872E+01 0.458156E-01 + queue fft (serial) : 0.177642E+01 0.246725E-01 + queue fft (message passing): 0.124414E+01 0.172797E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995866368307 47.99999999999997 4.1336316932927275E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.073 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495957 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993566E+03 -0.31206E-06 0.13413E-04 + 20 -0.2088993571E+03 -0.38675E-08 0.16578E-07 + 30 -0.2088993571E+03 -0.74884E-09 0.11548E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993571E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259531695E+02 ( 0.47074E+00/electron) + hartree energy : 0.4596295498E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260608772E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009561459E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483859279E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454748509E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211155412E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9192590997E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803051457E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477260124E+00 + + orbital energies: + 0.6142860E+00 ( 16.716eV) + 0.5950055E+00 ( 16.191eV) + 0.5783251E+00 ( 15.737eV) + 0.5674853E+00 ( 15.442eV) + 0.5563883E+00 ( 15.140eV) + 0.5358813E+00 ( 14.582eV) + 0.5246144E+00 ( 14.276eV) + 0.5207481E+00 ( 14.170eV) + 0.4952497E+00 ( 13.477eV) + 0.4876670E+00 ( 13.270eV) + 0.4718254E+00 ( 12.839eV) + 0.4570929E+00 ( 12.438eV) + 0.4537575E+00 ( 12.347eV) + 0.4339598E+00 ( 11.809eV) + 0.4290301E+00 ( 11.675eV) + 0.4157580E+00 ( 11.313eV) + 0.4108887E+00 ( 11.181eV) + 0.3994907E+00 ( 10.871eV) + 0.3841111E+00 ( 10.452eV) + 0.3589693E+00 ( 9.768eV) + 0.3570079E+00 ( 9.715eV) + 0.3375921E+00 ( 9.186eV) + 0.3278274E+00 ( 8.921eV) + 0.3163528E+00 ( 8.608eV) + 0.2976215E+00 ( 8.099eV) + 0.2974545E+00 ( 8.094eV) + 0.2832827E+00 ( 7.709eV) + 0.2782057E+00 ( 7.570eV) + 0.2527335E+00 ( 6.877eV) + 0.2270713E+00 ( 6.179eV) + 0.2056599E+00 ( 5.596eV) + 0.2020508E+00 ( 5.498eV) + 0.1884202E+00 ( 5.127eV) + 0.1727215E+00 ( 4.700eV) + 0.1588282E+00 ( 4.322eV) + 0.1358775E+00 ( 3.697eV) + -0.7316365E-01 ( -1.991eV) + -0.7761166E-01 ( -2.112eV) + -0.1292711E+00 ( -3.518eV) + -0.1513556E+00 ( -4.119eV) + -0.1521381E+00 ( -4.140eV) + -0.1761013E+00 ( -4.792eV) + -0.1819386E+00 ( -4.951eV) + -0.2468524E+00 ( -6.717eV) + -0.2517015E+00 ( -6.849eV) + -0.2813189E+00 ( -7.655eV) + -0.3035550E+00 ( -8.260eV) + -0.4065756E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993571E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306317E+01 + main loop : 0.862743E+01 + epilogue : 0.370049E-01 + total : 0.117276E+02 + cputime/step: 0.159767E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.663056E-01 0.122788E-02 + dot products : 0.170241E+01 0.315261E-01 + geodesic : 0.146011E+01 0.270391E-01 + ffm_dgemm : 0.293414E+00 0.543359E-02 + fmf_dgemm : 0.120656E+01 0.223437E-01 + m_diagonalize : 0.285254E-01 0.528247E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190351E+00 0.352502E-02 + local pseudopotentials : 0.585079E-03 0.108348E-04 + non-local pseudopotentials : 0.227596E+01 0.421473E-01 + hartree potentials : 0.819230E-02 0.151709E-03 + ion-ion interaction : 0.885253E+00 0.163936E-01 + structure factors : 0.725820E-01 0.134411E-02 + phase factors : 0.660419E-04 0.122300E-05 + masking and packing : 0.245154E+00 0.453990E-02 + queue fft : 0.247108E+01 0.457607E-01 + queue fft (serial) : 0.133085E+01 0.246453E-01 + queue fft (message passing): 0.931412E+00 0.172484E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:03 2011 <<< +warning: line search wanted E= -208.899481 found E= -208.896413 Backtracked to alpha= 0.00 + + -------- + Step 162 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06204147 5.24358058 3.33605957 + 2 Si 14.0000 4.11520311 5.44136586 7.50899274 + 3 Si 14.0000 1.09442095 9.73236440 4.38066240 + 4 Si 14.0000 4.08282362 0.95258204 6.46438990 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79882775 7.61468246 8.96687373 + 7 Mg 12.0000 4.37841682 3.07026398 1.87817857 + 8 O 8.0000 1.00145639 8.18766997 1.87185610 + 9 O 8.0000 4.17578819 2.49727647 8.97319620 + 10 O 8.0000 3.57173699 6.66292103 4.34438963 + 11 O 8.0000 1.60550758 4.02202541 6.50066267 + 12 O 8.0000 1.60406181 4.40198756 0.47363146 + 13 O 8.0000 3.57318276 6.28295888 10.37142085 + 14 O 8.0000 1.71962365 1.35503605 2.72436847 + 15 O 8.0000 3.45762093 9.32991039 8.12068383 + 16 O 8.0000 4.50939453 10.30212294 3.95950860 + 17 O 8.0000 0.66785005 0.38282350 6.88554370 + 18 O 8.0000 -0.01915849 7.30346317 5.85534180 + 19 O 8.0000 5.19640307 3.38148327 4.98971050 + 20 H 1.0000 4.44205512 7.11696982 2.64304639 + 21 H 1.0000 0.73518946 3.56797662 8.20200591 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.073 gamma= 92.780 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:03 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.073 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495957 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993571E+03 -0.30424E-09 0.24963E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993571E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259531721E+02 ( 0.47074E+00/electron) + hartree energy : 0.4596295524E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260608772E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009561459E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483859285E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454748519E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211155373E+01 ( -0.87732E-01/electron) + V_Coul (planewave) : 0.9192591049E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803051456E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477260112E+00 + + orbital energies: + 0.6142860E+00 ( 16.716eV) + 0.5950054E+00 ( 16.191eV) + 0.5783251E+00 ( 15.737eV) + 0.5674853E+00 ( 15.442eV) + 0.5563883E+00 ( 15.140eV) + 0.5358813E+00 ( 14.582eV) + 0.5246144E+00 ( 14.276eV) + 0.5207481E+00 ( 14.170eV) + 0.4952497E+00 ( 13.477eV) + 0.4876670E+00 ( 13.270eV) + 0.4718254E+00 ( 12.839eV) + 0.4570929E+00 ( 12.438eV) + 0.4537575E+00 ( 12.347eV) + 0.4339598E+00 ( 11.809eV) + 0.4290301E+00 ( 11.675eV) + 0.4157580E+00 ( 11.313eV) + 0.4108887E+00 ( 11.181eV) + 0.3994907E+00 ( 10.871eV) + 0.3841111E+00 ( 10.452eV) + 0.3589693E+00 ( 9.768eV) + 0.3570079E+00 ( 9.715eV) + 0.3375921E+00 ( 9.186eV) + 0.3278274E+00 ( 8.921eV) + 0.3163527E+00 ( 8.608eV) + 0.2976215E+00 ( 8.099eV) + 0.2974545E+00 ( 8.094eV) + 0.2832827E+00 ( 7.709eV) + 0.2782058E+00 ( 7.570eV) + 0.2527335E+00 ( 6.877eV) + 0.2270713E+00 ( 6.179eV) + 0.2056600E+00 ( 5.596eV) + 0.2020508E+00 ( 5.498eV) + 0.1884202E+00 ( 5.127eV) + 0.1727215E+00 ( 4.700eV) + 0.1588282E+00 ( 4.322eV) + 0.1358775E+00 ( 3.697eV) + -0.7316368E-01 ( -1.991eV) + -0.7761168E-01 ( -2.112eV) + -0.1292712E+00 ( -3.518eV) + -0.1513556E+00 ( -4.119eV) + -0.1521381E+00 ( -4.140eV) + -0.1761013E+00 ( -4.792eV) + -0.1819385E+00 ( -4.951eV) + -0.2468524E+00 ( -6.717eV) + -0.2517015E+00 ( -6.849eV) + -0.2813189E+00 ( -7.655eV) + -0.3035550E+00 ( -8.260eV) + -0.4065755E+00 ( -11.064eV) + + Total PSPW energy : -0.2088993571E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00090 -0.00504 0.00972 ) + 2 Si ( -0.00090 0.00504 -0.00972 ) + 3 Si ( 0.00388 0.00650 -0.00647 ) + 4 Si ( -0.00388 -0.00650 0.00647 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01104 0.00256 -0.00073 ) + 7 Mg ( 0.01104 -0.00256 0.00073 ) + 8 O ( 0.01092 -0.00070 0.00851 ) + 9 O ( -0.01092 0.00070 -0.00851 ) + 10 O ( 0.01454 0.00208 -0.00127 ) + 11 O ( -0.01454 -0.00208 0.00127 ) + 12 O ( 0.01033 -0.01606 -0.01149 ) + 13 O ( -0.01033 0.01606 0.01149 ) + 14 O ( 0.00276 -0.00323 0.02124 ) + 15 O ( -0.00276 0.00323 -0.02124 ) + 16 O ( -0.04239 -0.02054 0.02530 ) + 17 O ( 0.04239 0.02054 -0.02530 ) + 18 O ( 0.01144 0.00534 -0.01785 ) + 19 O ( -0.01144 -0.00534 0.01785 ) + 20 H ( 0.00327 0.01062 -0.00501 ) + 21 H ( -0.00327 -0.01062 0.00501 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102079E+00 + |F|/nion = 0.486091E-02 + max|Fatom|= 0.534718E-01 ( 2.750eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04776 0.03267 -0.03129 ) + ( 0.04783 0.02059 -0.02522 ) + ( -0.02612 -0.01986 0.07736 ) + =================================================== + |S| = 0.12139E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04200 + dE/db = 0.02027 + dE/dc = 0.08073 + dE/dalpha = 0.26266 + dE/dbeta = 0.21329 + dE/dgamma = -0.32836 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223691E+00 + main loop : 0.555882E+01 + epilogue : 0.366621E-01 + total : 0.581918E+01 + cputime/step: 0.138971E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.340159E-01 0.850397E-02 + dot products : 0.352758E+00 0.881896E-01 + geodesic : 0.457699E-01 0.114425E-01 + ffm_dgemm : 0.139229E-01 0.348073E-02 + fmf_dgemm : 0.420461E-01 0.105115E-01 + m_diagonalize : 0.235891E-02 0.589728E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141211E-01 0.353026E-02 + local pseudopotentials : 0.437212E-02 0.109303E-02 + non-local pseudopotentials : 0.575372E+00 0.143843E+00 + hartree potentials : 0.668764E-03 0.167191E-03 + ion-ion interaction : 0.123829E+01 0.309573E+00 + structure factors : 0.327373E-01 0.818431E-02 + phase factors : 0.643730E-04 0.160933E-04 + masking and packing : 0.449171E-01 0.112293E-01 + queue fft : 0.183865E+00 0.459663E-01 + queue fft (serial) : 0.988643E-01 0.247161E-01 + queue fft (message passing): 0.694826E-01 0.173706E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 162 -208.89935712 -1.2D-04 0.30682 0.10817 0.00020 0.00120 13253.2 + ok ok + + Restricting overall step due to large component. alpha= 0.31 + Restricting overall step due to uphill motion. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979837051323 48.00000000000000 2.0162948676727410E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.314 0.889 > + a2=< -0.083 10.951 0.042 > + a3=< -1.293 0.009 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.607 b= 10.951 c= 10.043 + alpha= 89.673 beta= 89.654 gamma= 93.129 + omega= 725.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62447719 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088930458E+03 -0.20769E-04 0.13151E-02 + 20 -0.2088930835E+03 -0.29150E-06 0.15435E-05 + 30 -0.2088930841E+03 -0.66823E-08 0.18111E-07 + 40 -0.2088930841E+03 -0.82423E-09 0.18299E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088930841E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2267517077E+02 ( 0.47240E+00/electron) + hartree energy : 0.4597693935E+02 ( 0.95785E+00/electron) + exc-corr energy : -0.5262681795E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010221714E+03 ( -0.95725E+01/ion) + + kinetic (planewave) : 0.1484665441E+03 ( 0.30931E+01/electron) + V_local (planewave) : -0.1454785515E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4209026641E+01 ( -0.87688E-01/electron) + V_Coul (planewave) : 0.9195387869E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6805767387E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8472708387E+00 + + orbital energies: + 0.6149537E+00 ( 16.734eV) + 0.5966470E+00 ( 16.236eV) + 0.5790945E+00 ( 15.758eV) + 0.5686340E+00 ( 15.473eV) + 0.5568911E+00 ( 15.154eV) + 0.5357986E+00 ( 14.580eV) + 0.5253063E+00 ( 14.294eV) + 0.5218503E+00 ( 14.200eV) + 0.4963746E+00 ( 13.507eV) + 0.4891170E+00 ( 13.310eV) + 0.4738121E+00 ( 12.893eV) + 0.4592497E+00 ( 12.497eV) + 0.4548529E+00 ( 12.377eV) + 0.4357884E+00 ( 11.859eV) + 0.4286518E+00 ( 11.664eV) + 0.4170227E+00 ( 11.348eV) + 0.4110613E+00 ( 11.186eV) + 0.4010945E+00 ( 10.914eV) + 0.3855605E+00 ( 10.492eV) + 0.3599553E+00 ( 9.795eV) + 0.3586901E+00 ( 9.761eV) + 0.3381938E+00 ( 9.203eV) + 0.3283293E+00 ( 8.934eV) + 0.3183011E+00 ( 8.661eV) + 0.2981333E+00 ( 8.113eV) + 0.2976770E+00 ( 8.100eV) + 0.2838250E+00 ( 7.723eV) + 0.2782658E+00 ( 7.572eV) + 0.2526748E+00 ( 6.876eV) + 0.2276327E+00 ( 6.194eV) + 0.2065120E+00 ( 5.620eV) + 0.2023692E+00 ( 5.507eV) + 0.1891578E+00 ( 5.147eV) + 0.1733482E+00 ( 4.717eV) + 0.1601705E+00 ( 4.358eV) + 0.1366883E+00 ( 3.720eV) + -0.7232065E-01 ( -1.968eV) + -0.7641487E-01 ( -2.079eV) + -0.1278914E+00 ( -3.480eV) + -0.1505739E+00 ( -4.097eV) + -0.1508682E+00 ( -4.105eV) + -0.1758926E+00 ( -4.786eV) + -0.1810252E+00 ( -4.926eV) + -0.2463808E+00 ( -6.704eV) + -0.2520567E+00 ( -6.859eV) + -0.2810408E+00 ( -7.648eV) + -0.3030674E+00 ( -8.247eV) + -0.4065674E+00 ( -11.063eV) + + Total PSPW energy : -0.2088930841E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306196E+01 + main loop : 0.125098E+02 + epilogue : 0.378160E-01 + total : 0.156096E+02 + cputime/step: 0.158352E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.964761E-01 0.122122E-02 + dot products : 0.250528E+01 0.317124E-01 + geodesic : 0.218880E+01 0.277064E-01 + ffm_dgemm : 0.426539E+00 0.539922E-02 + fmf_dgemm : 0.176406E+01 0.223298E-01 + m_diagonalize : 0.413394E-01 0.523284E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278623E+00 0.352688E-02 + local pseudopotentials : 0.566959E-03 0.717670E-05 + non-local pseudopotentials : 0.331824E+01 0.420030E-01 + hartree potentials : 0.126154E-01 0.159689E-03 + ion-ion interaction : 0.117975E+01 0.149336E-01 + structure factors : 0.100534E+00 0.127258E-02 + phase factors : 0.660419E-04 0.835974E-06 + masking and packing : 0.357369E+00 0.452366E-02 + queue fft : 0.363035E+01 0.459538E-01 + queue fft (serial) : 0.195219E+01 0.247112E-01 + queue fft (message passing): 0.137288E+01 0.173783E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:24 2011 <<< + Line search: + step= 0.28 grad=-1.8D-02 hess= 1.5D-01 energy= -208.893084 mode=bracket + new step= 0.06 predicted energy= -208.899923 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.284 0.855 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.614 b= 10.954 c= 10.043 + alpha= 89.695 beta= 89.979 gamma= 92.858 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484524 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088971395E+03 -0.12632E-04 0.82538E-03 + 20 -0.2088971629E+03 -0.18810E-06 0.97212E-06 + 30 -0.2088971633E+03 -0.44860E-08 0.12075E-07 + 40 -0.2088971633E+03 -0.88170E-09 0.10209E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088971633E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2261365869E+02 ( 0.47112E+00/electron) + hartree energy : 0.4596564015E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5261061935E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009710134E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1484038381E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454733664E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211642512E+01 ( -0.87743E-01/electron) + V_Coul (planewave) : 0.9193128031E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803645088E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476207963E+00 + + orbital energies: + 0.6143980E+00 ( 16.719eV) + 0.5953535E+00 ( 16.201eV) + 0.5784407E+00 ( 15.740eV) + 0.5675667E+00 ( 15.444eV) + 0.5565020E+00 ( 15.143eV) + 0.5360739E+00 ( 14.587eV) + 0.5249181E+00 ( 14.284eV) + 0.5210588E+00 ( 14.179eV) + 0.4955366E+00 ( 13.484eV) + 0.4879439E+00 ( 13.278eV) + 0.4722735E+00 ( 12.851eV) + 0.4575738E+00 ( 12.451eV) + 0.4540066E+00 ( 12.354eV) + 0.4343788E+00 ( 11.820eV) + 0.4290043E+00 ( 11.674eV) + 0.4160554E+00 ( 11.322eV) + 0.4109162E+00 ( 11.182eV) + 0.3998544E+00 ( 10.881eV) + 0.3844031E+00 ( 10.460eV) + 0.3592656E+00 ( 9.776eV) + 0.3573975E+00 ( 9.725eV) + 0.3378110E+00 ( 9.192eV) + 0.3278646E+00 ( 8.922eV) + 0.3168070E+00 ( 8.621eV) + 0.2976615E+00 ( 8.100eV) + 0.2975514E+00 ( 8.097eV) + 0.2833969E+00 ( 7.712eV) + 0.2782542E+00 ( 7.572eV) + 0.2526984E+00 ( 6.876eV) + 0.2272485E+00 ( 6.184eV) + 0.2057325E+00 ( 5.598eV) + 0.2021620E+00 ( 5.501eV) + 0.1885483E+00 ( 5.131eV) + 0.1729137E+00 ( 4.705eV) + 0.1590702E+00 ( 4.329eV) + 0.1360658E+00 ( 3.703eV) + -0.7296552E-01 ( -1.986eV) + -0.7733920E-01 ( -2.105eV) + -0.1289613E+00 ( -3.509eV) + -0.1511822E+00 ( -4.114eV) + -0.1518613E+00 ( -4.132eV) + -0.1760566E+00 ( -4.791eV) + -0.1817381E+00 ( -4.945eV) + -0.2467335E+00 ( -6.714eV) + -0.2517619E+00 ( -6.851eV) + -0.2812572E+00 ( -7.653eV) + -0.3034460E+00 ( -8.257eV) + -0.4065751E+00 ( -11.064eV) + + Total PSPW energy : -0.2088971633E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305336E+01 + main loop : 0.123617E+02 + epilogue : 0.376449E-01 + total : 0.154527E+02 + cputime/step: 0.156478E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.970430E-01 0.122839E-02 + dot products : 0.248686E+01 0.314793E-01 + geodesic : 0.230432E+01 0.291687E-01 + ffm_dgemm : 0.415843E+00 0.526383E-02 + fmf_dgemm : 0.170416E+01 0.215716E-01 + m_diagonalize : 0.401268E-01 0.507934E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.279213E+00 0.353434E-02 + local pseudopotentials : 0.576973E-03 0.730346E-05 + non-local pseudopotentials : 0.317693E+01 0.402143E-01 + hartree potentials : 0.121055E-01 0.153234E-03 + ion-ion interaction : 0.118000E+01 0.149368E-01 + structure factors : 0.984018E-01 0.124559E-02 + phase factors : 0.650883E-04 0.823902E-06 + masking and packing : 0.355923E+00 0.450535E-02 + queue fft : 0.358876E+01 0.454274E-01 + queue fft (serial) : 0.195132E+01 0.247003E-01 + queue fft (message passing): 0.134060E+01 0.169697E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995849512049 48.00000000000001 4.1504879511933268E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.848 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.050 gamma= 92.800 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493063 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088946196E+03 -0.53291E-06 0.36958E-04 + 20 -0.2088946206E+03 -0.77310E-08 0.38038E-07 + 30 -0.2088946206E+03 -0.76538E-09 0.33537E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946206E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260048670E+02 ( 0.47084E+00/electron) + hartree energy : 0.4595974623E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260640008E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009598692E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483791186E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454626816E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4204534569E+01 ( -0.87594E-01/electron) + V_Coul (planewave) : 0.9191949246E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803090820E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476841829E+00 + + orbital energies: + 0.6142402E+00 ( 16.714eV) + 0.5950369E+00 ( 16.192eV) + 0.5783236E+00 ( 15.737eV) + 0.5675950E+00 ( 15.445eV) + 0.5564144E+00 ( 15.141eV) + 0.5361313E+00 ( 14.589eV) + 0.5248240E+00 ( 14.281eV) + 0.5208736E+00 ( 14.174eV) + 0.4953288E+00 ( 13.479eV) + 0.4876628E+00 ( 13.270eV) + 0.4720193E+00 ( 12.844eV) + 0.4572661E+00 ( 12.443eV) + 0.4538261E+00 ( 12.349eV) + 0.4340988E+00 ( 11.813eV) + 0.4290246E+00 ( 11.674eV) + 0.4158335E+00 ( 11.315eV) + 0.4108814E+00 ( 11.181eV) + 0.3995831E+00 ( 10.873eV) + 0.3841863E+00 ( 10.454eV) + 0.3591077E+00 ( 9.772eV) + 0.3571367E+00 ( 9.718eV) + 0.3377379E+00 ( 9.190eV) + 0.3277769E+00 ( 8.919eV) + 0.3164904E+00 ( 8.612eV) + 0.2976856E+00 ( 8.101eV) + 0.2974804E+00 ( 8.095eV) + 0.2833120E+00 ( 7.709eV) + 0.2782260E+00 ( 7.571eV) + 0.2526935E+00 ( 6.876eV) + 0.2271478E+00 ( 6.181eV) + 0.2056763E+00 ( 5.597eV) + 0.2021321E+00 ( 5.500eV) + 0.1884239E+00 ( 5.127eV) + 0.1728333E+00 ( 4.703eV) + 0.1588606E+00 ( 4.323eV) + 0.1359252E+00 ( 3.699eV) + -0.7314201E-01 ( -1.990eV) + -0.7757523E-01 ( -2.111eV) + -0.1292208E+00 ( -3.516eV) + -0.1513547E+00 ( -4.119eV) + -0.1521152E+00 ( -4.139eV) + -0.1761312E+00 ( -4.793eV) + -0.1819252E+00 ( -4.950eV) + -0.2468496E+00 ( -6.717eV) + -0.2517381E+00 ( -6.850eV) + -0.2813278E+00 ( -7.655eV) + -0.3035643E+00 ( -8.260eV) + -0.4066087E+00 ( -11.064eV) + + Total PSPW energy : -0.2088946206E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306141E+01 + main loop : 0.950796E+01 + epilogue : 0.375390E-01 + total : 0.126069E+02 + cputime/step: 0.158466E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.736589E-01 0.122765E-02 + dot products : 0.186136E+01 0.310226E-01 + geodesic : 0.164662E+01 0.274436E-01 + ffm_dgemm : 0.317596E+00 0.529327E-02 + fmf_dgemm : 0.137915E+01 0.229858E-01 + m_diagonalize : 0.311227E-01 0.518711E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211583E+00 0.352638E-02 + local pseudopotentials : 0.611067E-03 0.101844E-04 + non-local pseudopotentials : 0.252633E+01 0.421055E-01 + hartree potentials : 0.932693E-02 0.155449E-03 + ion-ion interaction : 0.884858E+00 0.147476E-01 + structure factors : 0.745900E-01 0.124317E-02 + phase factors : 0.677109E-04 0.112851E-05 + masking and packing : 0.282773E+00 0.471289E-02 + queue fft : 0.276225E+01 0.460376E-01 + queue fft (serial) : 0.148543E+01 0.247571E-01 + queue fft (message passing): 0.104739E+01 0.174565E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.761 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498873 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067325E+03 -0.74016E-06 0.33233E-04 + 20 -0.2089067338E+03 -0.87070E-08 0.33016E-07 + 30 -0.2089067339E+03 -0.89132E-09 0.43912E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:50:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067339E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258925570E+02 ( 0.47061E+00/electron) + hartree energy : 0.4596809276E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260630138E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009524184E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483978906E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454941782E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219819135E+01 ( -0.87913E-01/electron) + V_Coul (planewave) : 0.9193618552E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803082301E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477791321E+00 + + orbital energies: + 0.6142066E+00 ( 16.714eV) + 0.5948485E+00 ( 16.187eV) + 0.5783757E+00 ( 15.739eV) + 0.5673993E+00 ( 15.440eV) + 0.5562174E+00 ( 15.136eV) + 0.5354075E+00 ( 14.569eV) + 0.5244376E+00 ( 14.271eV) + 0.5206141E+00 ( 14.167eV) + 0.4951606E+00 ( 13.474eV) + 0.4877112E+00 ( 13.271eV) + 0.4718328E+00 ( 12.839eV) + 0.4569949E+00 ( 12.436eV) + 0.4536682E+00 ( 12.345eV) + 0.4338221E+00 ( 11.805eV) + 0.4291517E+00 ( 11.678eV) + 0.4156090E+00 ( 11.309eV) + 0.4108009E+00 ( 11.179eV) + 0.3994436E+00 ( 10.870eV) + 0.3840409E+00 ( 10.450eV) + 0.3588770E+00 ( 9.766eV) + 0.3569025E+00 ( 9.712eV) + 0.3374826E+00 ( 9.183eV) + 0.3278357E+00 ( 8.921eV) + 0.3161563E+00 ( 8.603eV) + 0.2974083E+00 ( 8.093eV) + 0.2973982E+00 ( 8.093eV) + 0.2831671E+00 ( 7.705eV) + 0.2782588E+00 ( 7.572eV) + 0.2528040E+00 ( 6.879eV) + 0.2270310E+00 ( 6.178eV) + 0.2056307E+00 ( 5.596eV) + 0.2019544E+00 ( 5.496eV) + 0.1883071E+00 ( 5.124eV) + 0.1726797E+00 ( 4.699eV) + 0.1586736E+00 ( 4.318eV) + 0.1357687E+00 ( 3.694eV) + -0.7315020E-01 ( -1.991eV) + -0.7760972E-01 ( -2.112eV) + -0.1292894E+00 ( -3.518eV) + -0.1513362E+00 ( -4.118eV) + -0.1521434E+00 ( -4.140eV) + -0.1760919E+00 ( -4.792eV) + -0.1819610E+00 ( -4.951eV) + -0.2468236E+00 ( -6.716eV) + -0.2516236E+00 ( -6.847eV) + -0.2812928E+00 ( -7.654eV) + -0.3035653E+00 ( -8.260eV) + -0.4065630E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067339E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305514E+01 + main loop : 0.921604E+01 + epilogue : 0.374990E-01 + total : 0.123087E+02 + cputime/step: 0.156204E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.718617E-01 0.121800E-02 + dot products : 0.186520E+01 0.316135E-01 + geodesic : 0.169095E+01 0.286601E-01 + ffm_dgemm : 0.313643E+00 0.531599E-02 + fmf_dgemm : 0.126663E+01 0.214684E-01 + m_diagonalize : 0.305643E-01 0.518039E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208222E+00 0.352918E-02 + local pseudopotentials : 0.605106E-03 0.102560E-04 + non-local pseudopotentials : 0.234370E+01 0.397238E-01 + hartree potentials : 0.905442E-02 0.153465E-03 + ion-ion interaction : 0.884986E+00 0.149998E-01 + structure factors : 0.737536E-01 0.125006E-02 + phase factors : 0.588894E-04 0.998125E-06 + masking and packing : 0.267009E+00 0.452558E-02 + queue fft : 0.266699E+01 0.452032E-01 + queue fft (serial) : 0.145664E+01 0.246888E-01 + queue fft (message passing): 0.985997E+00 0.167118E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:50:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:50:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995903805215 47.99999999999999 4.0961947846085422E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.269 0.838 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.143 gamma= 92.722 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62504777 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:50:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003427E+03 -0.35558E-06 0.20380E-04 + 20 -0.2089003434E+03 -0.52177E-08 0.24790E-07 + 30 -0.2089003434E+03 -0.99644E-09 0.14633E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:50:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003434E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258066478E+02 ( 0.47043E+00/electron) + hartree energy : 0.4595937414E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260259114E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009449507E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483707991E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454734514E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4209523353E+01 ( -0.87698E-01/electron) + V_Coul (planewave) : 0.9191874828E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802590781E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478092393E+00 + + orbital energies: + 0.6142168E+00 ( 16.714eV) + 0.5946188E+00 ( 16.181eV) + 0.5784427E+00 ( 15.740eV) + 0.5674188E+00 ( 15.440eV) + 0.5561735E+00 ( 15.134eV) + 0.5353605E+00 ( 14.568eV) + 0.5244389E+00 ( 14.271eV) + 0.5204737E+00 ( 14.163eV) + 0.4951860E+00 ( 13.475eV) + 0.4876033E+00 ( 13.268eV) + 0.4717130E+00 ( 12.836eV) + 0.4567951E+00 ( 12.430eV) + 0.4536437E+00 ( 12.344eV) + 0.4337010E+00 ( 11.802eV) + 0.4291876E+00 ( 11.679eV) + 0.4154438E+00 ( 11.305eV) + 0.4107483E+00 ( 11.177eV) + 0.3993174E+00 ( 10.866eV) + 0.3838630E+00 ( 10.446eV) + 0.3587824E+00 ( 9.763eV) + 0.3567027E+00 ( 9.706eV) + 0.3374539E+00 ( 9.183eV) + 0.3278078E+00 ( 8.920eV) + 0.3159071E+00 ( 8.596eV) + 0.2973880E+00 ( 8.092eV) + 0.2973730E+00 ( 8.092eV) + 0.2830754E+00 ( 7.703eV) + 0.2782419E+00 ( 7.571eV) + 0.2527980E+00 ( 6.879eV) + 0.2271279E+00 ( 6.181eV) + 0.2055795E+00 ( 5.594eV) + 0.2019168E+00 ( 5.494eV) + 0.1882025E+00 ( 5.121eV) + 0.1725801E+00 ( 4.696eV) + 0.1584582E+00 ( 4.312eV) + 0.1356427E+00 ( 3.691eV) + -0.7331511E-01 ( -1.995eV) + -0.7780722E-01 ( -2.117eV) + -0.1294845E+00 ( -3.523eV) + -0.1514944E+00 ( -4.122eV) + -0.1523601E+00 ( -4.146eV) + -0.1761740E+00 ( -4.794eV) + -0.1821173E+00 ( -4.956eV) + -0.2469517E+00 ( -6.720eV) + -0.2516639E+00 ( -6.848eV) + -0.2813816E+00 ( -7.657eV) + -0.3036748E+00 ( -8.263eV) + -0.4066266E+00 ( -11.065eV) + + Total PSPW energy : -0.2089003434E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305999E+01 + main loop : 0.876092E+01 + epilogue : 0.377240E-01 + total : 0.118586E+02 + cputime/step: 0.159289E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.683129E-01 0.124205E-02 + dot products : 0.174939E+01 0.318071E-01 + geodesic : 0.146532E+01 0.266421E-01 + ffm_dgemm : 0.292154E+00 0.531189E-02 + fmf_dgemm : 0.120958E+01 0.219924E-01 + m_diagonalize : 0.285866E-01 0.519757E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194209E+00 0.353107E-02 + local pseudopotentials : 0.594139E-03 0.108025E-04 + non-local pseudopotentials : 0.233819E+01 0.425125E-01 + hartree potentials : 0.863647E-02 0.157027E-03 + ion-ion interaction : 0.885177E+00 0.160941E-01 + structure factors : 0.729914E-01 0.132712E-02 + phase factors : 0.658035E-04 0.119643E-05 + masking and packing : 0.250527E+00 0.455504E-02 + queue fft : 0.251931E+01 0.458057E-01 + queue fft (serial) : 0.135733E+01 0.246788E-01 + queue fft (message passing): 0.949330E+00 0.172605E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:50:16 2011 <<< +warning: line search wanted E= -208.899923 found E= -208.897163 Flipped sign to alpha=-0.02 + + -------- + Step 163 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06215908 5.24421686 3.33530284 + 2 Si 14.0000 4.11582323 5.44292180 7.50721340 + 3 Si 14.0000 1.09452711 9.73300459 4.38001809 + 4 Si 14.0000 4.08345520 0.95413408 6.46249814 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79900127 7.61534450 8.96610766 + 7 Mg 12.0000 4.37898104 3.07179416 1.87640858 + 8 O 8.0000 1.00159765 8.18831015 1.87129551 + 9 O 8.0000 4.17638466 2.49882852 8.97122073 + 10 O 8.0000 3.57223234 6.66434732 4.34288174 + 11 O 8.0000 1.60574997 4.02279135 6.49963449 + 12 O 8.0000 1.60416001 4.40260953 0.47293977 + 13 O 8.0000 3.57382230 6.28452913 10.36957647 + 14 O 8.0000 1.71991255 1.35556910 2.72345922 + 15 O 8.0000 3.45806976 9.33156957 8.11905702 + 16 O 8.0000 4.51028272 10.30401773 3.95751072 + 17 O 8.0000 0.66769959 0.38312093 6.88500552 + 18 O 8.0000 -0.01926481 7.30367378 5.85515576 + 19 O 8.0000 5.19724712 3.38346489 4.98736048 + 20 H 1.0000 4.44300932 7.11872496 2.64172599 + 21 H 1.0000 0.73497299 3.56841370 8.20079025 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.761 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:50:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.761 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498873 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:50:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067331E+03 -0.42771E-06 0.21299E-04 + 20 -0.2089067339E+03 -0.57107E-08 0.29673E-07 + 30 -0.2089067339E+03 -0.70878E-09 0.19740E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:50:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067339E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258925649E+02 ( 0.47061E+00/electron) + hartree energy : 0.4596809329E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260630184E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009524184E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483978932E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454941855E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219814534E+01 ( -0.87913E-01/electron) + V_Coul (planewave) : 0.9193618657E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803082320E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477791294E+00 + + orbital energies: + 0.6142067E+00 ( 16.714eV) + 0.5948484E+00 ( 16.187eV) + 0.5783755E+00 ( 15.739eV) + 0.5673996E+00 ( 15.440eV) + 0.5562176E+00 ( 15.136eV) + 0.5354074E+00 ( 14.569eV) + 0.5244377E+00 ( 14.271eV) + 0.5206139E+00 ( 14.167eV) + 0.4951606E+00 ( 13.474eV) + 0.4877113E+00 ( 13.271eV) + 0.4718330E+00 ( 12.839eV) + 0.4569951E+00 ( 12.436eV) + 0.4536679E+00 ( 12.345eV) + 0.4338220E+00 ( 11.805eV) + 0.4291516E+00 ( 11.678eV) + 0.4156086E+00 ( 11.309eV) + 0.4108008E+00 ( 11.179eV) + 0.3994434E+00 ( 10.869eV) + 0.3840408E+00 ( 10.450eV) + 0.3588773E+00 ( 9.766eV) + 0.3569023E+00 ( 9.712eV) + 0.3374825E+00 ( 9.183eV) + 0.3278358E+00 ( 8.921eV) + 0.3161559E+00 ( 8.603eV) + 0.2974079E+00 ( 8.093eV) + 0.2973983E+00 ( 8.093eV) + 0.2831673E+00 ( 7.705eV) + 0.2782588E+00 ( 7.572eV) + 0.2528040E+00 ( 6.879eV) + 0.2270310E+00 ( 6.178eV) + 0.2056309E+00 ( 5.596eV) + 0.2019541E+00 ( 5.495eV) + 0.1883074E+00 ( 5.124eV) + 0.1726802E+00 ( 4.699eV) + 0.1586740E+00 ( 4.318eV) + 0.1357690E+00 ( 3.694eV) + -0.7315036E-01 ( -1.991eV) + -0.7761002E-01 ( -2.112eV) + -0.1292894E+00 ( -3.518eV) + -0.1513364E+00 ( -4.118eV) + -0.1521439E+00 ( -4.140eV) + -0.1760915E+00 ( -4.792eV) + -0.1819608E+00 ( -4.951eV) + -0.2468237E+00 ( -6.716eV) + -0.2516234E+00 ( -6.847eV) + -0.2812931E+00 ( -7.654eV) + -0.3035652E+00 ( -8.260eV) + -0.4065626E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067339E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00075 -0.00523 0.00990 ) + 2 Si ( -0.00075 0.00523 -0.00990 ) + 3 Si ( 0.00231 0.00562 -0.00569 ) + 4 Si ( -0.00231 -0.00562 0.00569 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01084 0.00280 -0.00063 ) + 7 Mg ( 0.01084 -0.00280 0.00063 ) + 8 O ( 0.01647 0.00240 0.00569 ) + 9 O ( -0.01647 -0.00240 -0.00569 ) + 10 O ( 0.00770 -0.00149 0.00202 ) + 11 O ( -0.00770 0.00149 -0.00202 ) + 12 O ( 0.00220 -0.02067 -0.00754 ) + 13 O ( -0.00220 0.02067 0.00754 ) + 14 O ( 0.00331 -0.00253 0.02100 ) + 15 O ( -0.00331 0.00253 -0.02100 ) + 16 O ( -0.04079 -0.01997 0.02460 ) + 17 O ( 0.04079 0.01997 -0.02460 ) + 18 O ( 0.00821 0.00342 -0.01647 ) + 19 O ( -0.00821 -0.00342 0.01647 ) + 20 H ( 0.00352 0.01082 -0.00523 ) + 21 H ( -0.00352 -0.01082 0.00523 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981663E-01 + |F|/nion = 0.467459E-02 + max|Fatom|= 0.516523E-01 ( 2.656eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04739 0.03250 -0.03116 ) + ( 0.04765 0.02087 -0.02485 ) + ( -0.02590 -0.01953 0.07776 ) + =================================================== + |S| = 0.12123E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04170 + dE/db = 0.02056 + dE/dc = 0.08112 + dE/dalpha = 0.25874 + dE/dbeta = 0.21144 + dE/dgamma = -0.32701 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304746E+01 + main loop : 0.135312E+02 + epilogue : 0.373740E-01 + total : 0.166161E+02 + cputime/step: 0.241629E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.951357E-01 0.169885E-02 + dot products : 0.203179E+01 0.362820E-01 + geodesic : 0.158880E+01 0.283715E-01 + ffm_dgemm : 0.302097E+00 0.539459E-02 + fmf_dgemm : 0.121621E+01 0.217180E-01 + m_diagonalize : 0.296643E-01 0.529719E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197460E+00 0.352607E-02 + local pseudopotentials : 0.436068E-02 0.778692E-04 + non-local pseudopotentials : 0.265149E+01 0.473480E-01 + hartree potentials : 0.901580E-02 0.160996E-03 + ion-ion interaction : 0.183110E+01 0.326982E-01 + structure factors : 0.910635E-01 0.162613E-02 + phase factors : 0.679493E-04 0.121338E-05 + masking and packing : 0.269322E+00 0.480933E-02 + queue fft : 0.255213E+01 0.455738E-01 + queue fft (serial) : 0.138526E+01 0.247367E-01 + queue fft (message passing): 0.949762E+00 0.169600E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:50:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 163 -208.90673386 -7.4D-03 0.29778 0.10505 0.00040 0.00246 13337.7 + ok + + Forcing step in negative mode 1 eval=-4.4D+03 grad= 5.9D-02 step=-9.0D-03 + Restricting overall step due to large component. alpha= 0.19 + Restricting overall step due to uphill motion. alpha= 0.17 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:50:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975232200984 48.00000000000000 2.4767799015990022E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.544 -0.316 0.886 > + a2=< -0.083 10.952 0.042 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.611 b= 10.953 c= 10.043 + alpha= 89.684 beta= 89.692 gamma= 93.138 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62475588 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:50:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088924505E+03 -0.23013E-04 0.16192E-02 + 20 -0.2088924923E+03 -0.32707E-06 0.17602E-05 + 30 -0.2088924930E+03 -0.75593E-08 0.22121E-07 + 40 -0.2088924930E+03 -0.92649E-09 0.20266E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:50:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088924930E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2263948917E+02 ( 0.47166E+00/electron) + hartree energy : 0.4599716569E+02 ( 0.95827E+00/electron) + exc-corr energy : -0.5262128876E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2009641137E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1484378871E+03 ( 0.30925E+01/electron) + V_local (planewave) : -0.1455368479E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4205295437E+01 ( -0.87610E-01/electron) + V_Coul (planewave) : 0.9199433138E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6805058596E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8474817338E+00 + + orbital energies: + 0.6144805E+00 ( 16.721eV) + 0.5965312E+00 ( 16.233eV) + 0.5783838E+00 ( 15.739eV) + 0.5683038E+00 ( 15.464eV) + 0.5566948E+00 ( 15.149eV) + 0.5354731E+00 ( 14.571eV) + 0.5248292E+00 ( 14.281eV) + 0.5213692E+00 ( 14.187eV) + 0.4960804E+00 ( 13.499eV) + 0.4887495E+00 ( 13.300eV) + 0.4733154E+00 ( 12.880eV) + 0.4591478E+00 ( 12.494eV) + 0.4544311E+00 ( 12.366eV) + 0.4351315E+00 ( 11.841eV) + 0.4282302E+00 ( 11.653eV) + 0.4167423E+00 ( 11.340eV) + 0.4107277E+00 ( 11.177eV) + 0.4006514E+00 ( 10.902eV) + 0.3851669E+00 ( 10.481eV) + 0.3595281E+00 ( 9.783eV) + 0.3585030E+00 ( 9.755eV) + 0.3378111E+00 ( 9.192eV) + 0.3281824E+00 ( 8.930eV) + 0.3176231E+00 ( 8.643eV) + 0.2979149E+00 ( 8.107eV) + 0.2973556E+00 ( 8.092eV) + 0.2836143E+00 ( 7.718eV) + 0.2775815E+00 ( 7.553eV) + 0.2523133E+00 ( 6.866eV) + 0.2272633E+00 ( 6.184eV) + 0.2060662E+00 ( 5.607eV) + 0.2021440E+00 ( 5.501eV) + 0.1887688E+00 ( 5.137eV) + 0.1729016E+00 ( 4.705eV) + 0.1600000E+00 ( 4.354eV) + 0.1361683E+00 ( 3.705eV) + -0.7278869E-01 ( -1.981eV) + -0.7707783E-01 ( -2.097eV) + -0.1278035E+00 ( -3.478eV) + -0.1511481E+00 ( -4.113eV) + -0.1515447E+00 ( -4.124eV) + -0.1761048E+00 ( -4.792eV) + -0.1814429E+00 ( -4.937eV) + -0.2467035E+00 ( -6.713eV) + -0.2522770E+00 ( -6.865eV) + -0.2811745E+00 ( -7.651eV) + -0.3037070E+00 ( -8.264eV) + -0.4066622E+00 ( -11.066eV) + + Total PSPW energy : -0.2088924930E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306247E+01 + main loop : 0.123429E+02 + epilogue : 0.393760E-01 + total : 0.154447E+02 + cputime/step: 0.154286E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.983355E-01 0.122919E-02 + dot products : 0.239820E+01 0.299775E-01 + geodesic : 0.216227E+01 0.270283E-01 + ffm_dgemm : 0.426514E+00 0.533143E-02 + fmf_dgemm : 0.174401E+01 0.218002E-01 + m_diagonalize : 0.414705E-01 0.518382E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282694E+00 0.353367E-02 + local pseudopotentials : 0.597000E-03 0.746250E-05 + non-local pseudopotentials : 0.319884E+01 0.399855E-01 + hartree potentials : 0.124364E-01 0.155455E-03 + ion-ion interaction : 0.118099E+01 0.147624E-01 + structure factors : 0.984869E-01 0.123109E-02 + phase factors : 0.579357E-04 0.724196E-06 + masking and packing : 0.380934E+00 0.476167E-02 + queue fft : 0.366581E+01 0.458226E-01 + queue fft (serial) : 0.198426E+01 0.248032E-01 + queue fft (message passing): 0.138231E+01 0.172788E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:50:49 2011 <<< + Line search: + step= 0.17 grad=-2.7D-02 hess= 6.4D-01 energy= -208.892493 mode=bracket + new step= 0.02 predicted energy= -208.907017 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:50:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.848 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.047 gamma= 92.807 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495584 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:50:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088963266E+03 -0.16787E-04 0.12930E-02 + 20 -0.2088963580E+03 -0.25431E-06 0.13422E-05 + 30 -0.2088963585E+03 -0.61026E-08 0.17556E-07 + 40 -0.2088963585E+03 -0.76476E-09 0.16792E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:51:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963585E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2259742833E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596437840E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260651279E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009539795E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483835934E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454754502E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4208387863E+01 ( -0.87675E-01/electron) + V_Coul (planewave) : 0.9192875681E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803108376E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477093874E+00 + + orbital energies: + 0.6142217E+00 ( 16.714eV) + 0.5951006E+00 ( 16.194eV) + 0.5782367E+00 ( 15.735eV) + 0.5673430E+00 ( 15.438eV) + 0.5563949E+00 ( 15.140eV) + 0.5360645E+00 ( 14.587eV) + 0.5247744E+00 ( 14.280eV) + 0.5208467E+00 ( 14.173eV) + 0.4953092E+00 ( 13.478eV) + 0.4876700E+00 ( 13.270eV) + 0.4719927E+00 ( 12.844eV) + 0.4572797E+00 ( 12.443eV) + 0.4537964E+00 ( 12.349eV) + 0.4340369E+00 ( 11.811eV) + 0.4289972E+00 ( 11.674eV) + 0.4158375E+00 ( 11.316eV) + 0.4108642E+00 ( 11.180eV) + 0.3995681E+00 ( 10.873eV) + 0.3841384E+00 ( 10.453eV) + 0.3590695E+00 ( 9.771eV) + 0.3571322E+00 ( 9.718eV) + 0.3377006E+00 ( 9.189eV) + 0.3277794E+00 ( 8.919eV) + 0.3164453E+00 ( 8.611eV) + 0.2976284E+00 ( 8.099eV) + 0.2974251E+00 ( 8.093eV) + 0.2832813E+00 ( 7.709eV) + 0.2781500E+00 ( 7.569eV) + 0.2526598E+00 ( 6.875eV) + 0.2271148E+00 ( 6.180eV) + 0.2055471E+00 ( 5.593eV) + 0.2020931E+00 ( 5.499eV) + 0.1884048E+00 ( 5.127eV) + 0.1727845E+00 ( 4.702eV) + 0.1588515E+00 ( 4.323eV) + 0.1358864E+00 ( 3.698eV) + -0.7315711E-01 ( -1.991eV) + -0.7761730E-01 ( -2.112eV) + -0.1291616E+00 ( -3.515eV) + -0.1513846E+00 ( -4.119eV) + -0.1521550E+00 ( -4.140eV) + -0.1761326E+00 ( -4.793eV) + -0.1819457E+00 ( -4.951eV) + -0.2468511E+00 ( -6.717eV) + -0.2517508E+00 ( -6.851eV) + -0.2813329E+00 ( -7.656eV) + -0.3036182E+00 ( -8.262eV) + -0.4066052E+00 ( -11.064eV) + + Total PSPW energy : -0.2088963585E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307458E+01 + main loop : 0.122227E+02 + epilogue : 0.370920E-01 + total : 0.153344E+02 + cputime/step: 0.152784E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.984364E-01 0.123045E-02 + dot products : 0.240968E+01 0.301209E-01 + geodesic : 0.230291E+01 0.287864E-01 + ffm_dgemm : 0.420533E+00 0.525666E-02 + fmf_dgemm : 0.172033E+01 0.215041E-01 + m_diagonalize : 0.409019E-01 0.511274E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282617E+00 0.353272E-02 + local pseudopotentials : 0.681162E-03 0.851452E-05 + non-local pseudopotentials : 0.307434E+01 0.384292E-01 + hartree potentials : 0.122116E-01 0.152645E-03 + ion-ion interaction : 0.118043E+01 0.147553E-01 + structure factors : 0.957081E-01 0.119635E-02 + phase factors : 0.650883E-04 0.813603E-06 + masking and packing : 0.358537E+00 0.448172E-02 + queue fft : 0.358153E+01 0.447692E-01 + queue fft (serial) : 0.197106E+01 0.246382E-01 + queue fft (message passing): 0.132177E+01 0.165222E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:51:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:51:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995868913947 48.00000000000000 4.1310860531496019E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.772 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498040 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:51:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992238E+03 -0.37922E-06 0.17894E-04 + 20 -0.2088992244E+03 -0.47424E-08 0.21623E-07 + 30 -0.2088992244E+03 -0.93618E-09 0.14681E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:51:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992244E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259236637E+02 ( 0.47067E+00/electron) + hartree energy : 0.4596299069E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260538267E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009528121E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483824424E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454758569E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210605923E+01 ( -0.87721E-01/electron) + V_Coul (planewave) : 0.9192598138E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802959462E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477423205E+00 + + orbital energies: + 0.6142528E+00 ( 16.715eV) + 0.5949647E+00 ( 16.190eV) + 0.5782851E+00 ( 15.736eV) + 0.5674466E+00 ( 15.441eV) + 0.5563695E+00 ( 15.140eV) + 0.5358761E+00 ( 14.582eV) + 0.5245873E+00 ( 14.275eV) + 0.5207089E+00 ( 14.169eV) + 0.4952108E+00 ( 13.475eV) + 0.4876204E+00 ( 13.269eV) + 0.4717760E+00 ( 12.838eV) + 0.4570455E+00 ( 12.437eV) + 0.4537197E+00 ( 12.346eV) + 0.4338987E+00 ( 11.807eV) + 0.4290236E+00 ( 11.674eV) + 0.4157208E+00 ( 11.312eV) + 0.4108770E+00 ( 11.181eV) + 0.3994403E+00 ( 10.869eV) + 0.3840650E+00 ( 10.451eV) + 0.3589338E+00 ( 9.767eV) + 0.3569642E+00 ( 9.714eV) + 0.3375706E+00 ( 9.186eV) + 0.3278124E+00 ( 8.920eV) + 0.3162882E+00 ( 8.607eV) + 0.2976126E+00 ( 8.099eV) + 0.2974323E+00 ( 8.094eV) + 0.2832621E+00 ( 7.708eV) + 0.2781815E+00 ( 7.570eV) + 0.2527233E+00 ( 6.877eV) + 0.2270461E+00 ( 6.178eV) + 0.2056259E+00 ( 5.595eV) + 0.2020378E+00 ( 5.498eV) + 0.1883933E+00 ( 5.126eV) + 0.1726963E+00 ( 4.699eV) + 0.1587914E+00 ( 4.321eV) + 0.1358429E+00 ( 3.697eV) + -0.7319917E-01 ( -1.992eV) + -0.7766299E-01 ( -2.113eV) + -0.1293013E+00 ( -3.518eV) + -0.1513934E+00 ( -4.120eV) + -0.1521916E+00 ( -4.141eV) + -0.1761160E+00 ( -4.792eV) + -0.1819759E+00 ( -4.952eV) + -0.2468745E+00 ( -6.718eV) + -0.2517022E+00 ( -6.849eV) + -0.2813323E+00 ( -7.656eV) + -0.3035894E+00 ( -8.261eV) + -0.4065814E+00 ( -11.064eV) + + Total PSPW energy : -0.2088992244E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305994E+01 + main loop : 0.874803E+01 + epilogue : 0.371630E-01 + total : 0.118451E+02 + cputime/step: 0.159055E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.684099E-01 0.124382E-02 + dot products : 0.173792E+01 0.315986E-01 + geodesic : 0.147032E+01 0.267331E-01 + ffm_dgemm : 0.295868E+00 0.537941E-02 + fmf_dgemm : 0.121401E+01 0.220729E-01 + m_diagonalize : 0.287795E-01 0.523264E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194125E+00 0.352954E-02 + local pseudopotentials : 0.638962E-03 0.116175E-04 + non-local pseudopotentials : 0.232664E+01 0.423026E-01 + hartree potentials : 0.876594E-02 0.159381E-03 + ion-ion interaction : 0.884994E+00 0.160908E-01 + structure factors : 0.735719E-01 0.133767E-02 + phase factors : 0.629425E-04 0.114441E-05 + masking and packing : 0.249046E+00 0.452811E-02 + queue fft : 0.251207E+01 0.456740E-01 + queue fft (serial) : 0.135725E+01 0.246773E-01 + queue fft (message passing): 0.943750E+00 0.171591E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:51:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:51:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995894862272 47.99999999999999 4.1051377280609813E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.272 0.841 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.109 gamma= 92.749 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499715 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:51:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089007546E+03 -0.43099E-06 0.25136E-04 + 20 -0.2089007554E+03 -0.53671E-08 0.20926E-07 + 30 -0.2089007554E+03 -0.85409E-09 0.22982E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:51:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007554E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258802661E+02 ( 0.47058E+00/electron) + hartree energy : 0.4596068715E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260456545E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009520225E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483804697E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454742190E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211105233E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9192137430E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802849315E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477695437E+00 + + orbital energies: + 0.6142929E+00 ( 16.716eV) + 0.5947471E+00 ( 16.184eV) + 0.5785256E+00 ( 15.743eV) + 0.5675261E+00 ( 15.443eV) + 0.5562226E+00 ( 15.136eV) + 0.5353551E+00 ( 14.568eV) + 0.5244949E+00 ( 14.272eV) + 0.5205701E+00 ( 14.166eV) + 0.4952963E+00 ( 13.478eV) + 0.4877359E+00 ( 13.272eV) + 0.4718427E+00 ( 12.840eV) + 0.4569471E+00 ( 12.434eV) + 0.4537412E+00 ( 12.347eV) + 0.4338594E+00 ( 11.806eV) + 0.4291795E+00 ( 11.679eV) + 0.4155477E+00 ( 11.308eV) + 0.4107642E+00 ( 11.178eV) + 0.3994557E+00 ( 10.870eV) + 0.3839889E+00 ( 10.449eV) + 0.3588712E+00 ( 9.765eV) + 0.3568364E+00 ( 9.710eV) + 0.3374979E+00 ( 9.184eV) + 0.3278486E+00 ( 8.921eV) + 0.3160754E+00 ( 8.601eV) + 0.2974471E+00 ( 8.094eV) + 0.2973803E+00 ( 8.092eV) + 0.2831291E+00 ( 7.704eV) + 0.2782735E+00 ( 7.572eV) + 0.2528062E+00 ( 6.879eV) + 0.2271865E+00 ( 6.182eV) + 0.2056620E+00 ( 5.596eV) + 0.2019438E+00 ( 5.495eV) + 0.1882656E+00 ( 5.123eV) + 0.1726348E+00 ( 4.698eV) + 0.1585703E+00 ( 4.315eV) + 0.1357204E+00 ( 3.693eV) + -0.7323034E-01 ( -1.993eV) + -0.7768248E-01 ( -2.114eV) + -0.1293759E+00 ( -3.521eV) + -0.1514089E+00 ( -4.120eV) + -0.1522284E+00 ( -4.142eV) + -0.1761393E+00 ( -4.793eV) + -0.1820212E+00 ( -4.953eV) + -0.2468998E+00 ( -6.719eV) + -0.2516774E+00 ( -6.849eV) + -0.2813463E+00 ( -7.656eV) + -0.3036051E+00 ( -8.262eV) + -0.4066134E+00 ( -11.065eV) + + Total PSPW energy : -0.2089007554E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306408E+01 + main loop : 0.940996E+01 + epilogue : 0.374951E-01 + total : 0.125115E+02 + cputime/step: 0.156833E+00 ( 60 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.736804E-01 0.122801E-02 + dot products : 0.190570E+01 0.317617E-01 + geodesic : 0.159300E+01 0.265499E-01 + ffm_dgemm : 0.305366E+00 0.508943E-02 + fmf_dgemm : 0.127915E+01 0.213192E-01 + m_diagonalize : 0.290174E-01 0.483624E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211478E+00 0.352464E-02 + local pseudopotentials : 0.593901E-03 0.989834E-05 + non-local pseudopotentials : 0.253237E+01 0.422062E-01 + hartree potentials : 0.915313E-02 0.152552E-03 + ion-ion interaction : 0.884558E+00 0.147426E-01 + structure factors : 0.794122E-01 0.132354E-02 + phase factors : 0.660419E-04 0.110070E-05 + masking and packing : 0.270880E+00 0.451467E-02 + queue fft : 0.274718E+01 0.457864E-01 + queue fft (serial) : 0.147871E+01 0.246452E-01 + queue fft (message passing): 0.103613E+01 0.172689E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:51:28 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:51:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995448732925 47.99999999999999 4.5512670752145823E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.772 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498040 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:51:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992259E+03 -0.42592E-06 0.24665E-04 + 20 -0.2088992267E+03 -0.49821E-08 0.20280E-07 + 30 -0.2088992267E+03 -0.69456E-09 0.20494E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:51:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992267E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259239060E+02 ( 0.47067E+00/electron) + hartree energy : 0.4596270927E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260536508E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009531137E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483823742E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454752640E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210567416E+01 ( -0.87720E-01/electron) + V_Coul (planewave) : 0.9192541853E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802957078E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477420872E+00 + + orbital energies: + 0.6142542E+00 ( 16.715eV) + 0.5949594E+00 ( 16.190eV) + 0.5782865E+00 ( 15.736eV) + 0.5674437E+00 ( 15.441eV) + 0.5563665E+00 ( 15.140eV) + 0.5358765E+00 ( 14.582eV) + 0.5245881E+00 ( 14.275eV) + 0.5207127E+00 ( 14.169eV) + 0.4952096E+00 ( 13.475eV) + 0.4876193E+00 ( 13.269eV) + 0.4717796E+00 ( 12.838eV) + 0.4570407E+00 ( 12.437eV) + 0.4537187E+00 ( 12.346eV) + 0.4339015E+00 ( 11.807eV) + 0.4290246E+00 ( 11.674eV) + 0.4157179E+00 ( 11.312eV) + 0.4108769E+00 ( 11.181eV) + 0.3994416E+00 ( 10.869eV) + 0.3840646E+00 ( 10.451eV) + 0.3589356E+00 ( 9.767eV) + 0.3569607E+00 ( 9.713eV) + 0.3375731E+00 ( 9.186eV) + 0.3278109E+00 ( 8.920eV) + 0.3162878E+00 ( 8.607eV) + 0.2976130E+00 ( 8.099eV) + 0.2974325E+00 ( 8.094eV) + 0.2832648E+00 ( 7.708eV) + 0.2781861E+00 ( 7.570eV) + 0.2527244E+00 ( 6.877eV) + 0.2270467E+00 ( 6.178eV) + 0.2056270E+00 ( 5.595eV) + 0.2020377E+00 ( 5.498eV) + 0.1883958E+00 ( 5.127eV) + 0.1727002E+00 ( 4.699eV) + 0.1587850E+00 ( 4.321eV) + 0.1358446E+00 ( 3.697eV) + -0.7319943E-01 ( -1.992eV) + -0.7766137E-01 ( -2.113eV) + -0.1293059E+00 ( -3.519eV) + -0.1513961E+00 ( -4.120eV) + -0.1521910E+00 ( -4.141eV) + -0.1761137E+00 ( -4.792eV) + -0.1819728E+00 ( -4.952eV) + -0.2468737E+00 ( -6.718eV) + -0.2517010E+00 ( -6.849eV) + -0.2813333E+00 ( -7.656eV) + -0.3035842E+00 ( -8.261eV) + -0.4065810E+00 ( -11.064eV) + + Total PSPW energy : -0.2088992267E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306037E+01 + main loop : 0.901026E+01 + epilogue : 0.375841E-01 + total : 0.121082E+02 + cputime/step: 0.158075E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.709782E-01 0.124523E-02 + dot products : 0.178794E+01 0.313674E-01 + geodesic : 0.152983E+01 0.268391E-01 + ffm_dgemm : 0.305207E+00 0.535450E-02 + fmf_dgemm : 0.126142E+01 0.221301E-01 + m_diagonalize : 0.294142E-01 0.516038E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201064E+00 0.352744E-02 + local pseudopotentials : 0.589848E-03 0.103482E-04 + non-local pseudopotentials : 0.238445E+01 0.418325E-01 + hartree potentials : 0.886106E-02 0.155457E-03 + ion-ion interaction : 0.884526E+00 0.155180E-01 + structure factors : 0.738587E-01 0.129577E-02 + phase factors : 0.638962E-04 0.112099E-05 + masking and packing : 0.258906E+00 0.454221E-02 + queue fft : 0.260337E+01 0.456731E-01 + queue fft (serial) : 0.140299E+01 0.246139E-01 + queue fft (message passing): 0.981250E+00 0.172149E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:51:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:51:40 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.772 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498040 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:51:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992310E+03 -0.10213E-08 0.26832E-06 + 20 -0.2088992310E+03 -0.64161E-09 0.46671E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:51:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992310E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259242150E+02 ( 0.47068E+00/electron) + hartree energy : 0.4596212897E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260532699E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009537166E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483822192E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454740451E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210490506E+01 ( -0.87719E-01/electron) + V_Coul (planewave) : 0.9192425794E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802952006E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477417199E+00 + + orbital energies: + 0.6142565E+00 ( 16.715eV) + 0.5949489E+00 ( 16.190eV) + 0.5782897E+00 ( 15.736eV) + 0.5674374E+00 ( 15.441eV) + 0.5563599E+00 ( 15.139eV) + 0.5358771E+00 ( 14.582eV) + 0.5245894E+00 ( 14.275eV) + 0.5207205E+00 ( 14.170eV) + 0.4952070E+00 ( 13.475eV) + 0.4876172E+00 ( 13.269eV) + 0.4717860E+00 ( 12.838eV) + 0.4570309E+00 ( 12.437eV) + 0.4537172E+00 ( 12.346eV) + 0.4339067E+00 ( 11.807eV) + 0.4290263E+00 ( 11.674eV) + 0.4157126E+00 ( 11.312eV) + 0.4108769E+00 ( 11.181eV) + 0.3994445E+00 ( 10.870eV) + 0.3840638E+00 ( 10.451eV) + 0.3589383E+00 ( 9.767eV) + 0.3569541E+00 ( 9.713eV) + 0.3375781E+00 ( 9.186eV) + 0.3278072E+00 ( 8.920eV) + 0.3162876E+00 ( 8.607eV) + 0.2976137E+00 ( 8.099eV) + 0.2974328E+00 ( 8.094eV) + 0.2832692E+00 ( 7.708eV) + 0.2781953E+00 ( 7.570eV) + 0.2527268E+00 ( 6.877eV) + 0.2270479E+00 ( 6.178eV) + 0.2056291E+00 ( 5.595eV) + 0.2020374E+00 ( 5.498eV) + 0.1884004E+00 ( 5.127eV) + 0.1727067E+00 ( 4.700eV) + 0.1587717E+00 ( 4.320eV) + 0.1358474E+00 ( 3.697eV) + -0.7319985E-01 ( -1.992eV) + -0.7765800E-01 ( -2.113eV) + -0.1293146E+00 ( -3.519eV) + -0.1514012E+00 ( -4.120eV) + -0.1521894E+00 ( -4.141eV) + -0.1761098E+00 ( -4.792eV) + -0.1819672E+00 ( -4.952eV) + -0.2468717E+00 ( -6.718eV) + -0.2516989E+00 ( -6.849eV) + -0.2813356E+00 ( -7.656eV) + -0.3035743E+00 ( -8.261eV) + -0.4065808E+00 ( -11.064eV) + + Total PSPW energy : -0.2088992310E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222938E+00 + main loop : 0.442629E+01 + epilogue : 0.370231E-01 + total : 0.468625E+01 + cputime/step: 0.170242E+00 ( 26 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.337906E-01 0.129964E-02 + dot products : 0.855301E+00 0.328962E-01 + geodesic : 0.705121E+00 0.271200E-01 + ffm_dgemm : 0.136078E+00 0.523376E-02 + fmf_dgemm : 0.550846E+00 0.211864E-01 + m_diagonalize : 0.134723E-01 0.518166E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.916717E-01 0.352583E-02 + local pseudopotentials : 0.594139E-03 0.228515E-04 + non-local pseudopotentials : 0.114775E+01 0.441442E-01 + hartree potentials : 0.397205E-02 0.152771E-03 + ion-ion interaction : 0.589891E+00 0.226881E-01 + structure factors : 0.423038E-01 0.162707E-02 + phase factors : 0.710487E-04 0.273264E-05 + masking and packing : 0.123712E+00 0.475816E-02 + queue fft : 0.119186E+01 0.458407E-01 + queue fft (serial) : 0.640544E+00 0.246363E-01 + queue fft (message passing): 0.450089E+00 0.173111E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:51:45 2011 <<< +warning: line search wanted E= -208.907017 found E= -208.896359 Giving up search, set alpha= 0.00 + + -------- + Step 164 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06212932 5.24404234 3.33548859 + 2 Si 14.0000 4.11568656 5.44243926 7.50770719 + 3 Si 14.0000 1.09450595 9.73282944 4.38018510 + 4 Si 14.0000 4.08330993 0.95365216 6.46301068 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79896242 7.61514508 8.96631266 + 7 Mg 12.0000 4.37885345 3.07133652 1.87688312 + 8 O 8.0000 1.00154106 8.18810837 1.87147094 + 9 O 8.0000 4.17627482 2.49837322 8.97172484 + 10 O 8.0000 3.57215059 6.66396237 4.34325785 + 11 O 8.0000 1.60566529 4.02251923 6.49993793 + 12 O 8.0000 1.60416834 4.40247794 0.47307828 + 13 O 8.0000 3.57364753 6.28400366 10.37011750 + 14 O 8.0000 1.71984775 1.35538297 2.72369600 + 15 O 8.0000 3.45796813 9.33109862 8.11949978 + 16 O 8.0000 4.51008793 10.30346743 3.95804910 + 17 O 8.0000 0.66772794 0.38301417 6.88514669 + 18 O 8.0000 -0.01923537 7.30362571 5.85519939 + 19 O 8.0000 5.19705124 3.38285589 4.98799639 + 20 H 1.0000 4.44281132 7.11821693 2.64213142 + 21 H 1.0000 0.73500456 3.56826467 8.20106437 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.090 gamma= 92.767 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:51:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.090 gamma= 92.767 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498456 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:51:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068041E+03 -0.14872E-06 0.12112E-04 + 20 -0.2089068044E+03 -0.17525E-08 0.71807E-08 + 30 -0.2089068044E+03 -0.75910E-09 0.22413E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:51:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068044E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258998829E+02 ( 0.47062E+00/electron) + hartree energy : 0.4596878994E+02 ( 0.95768E+00/electron) + exc-corr energy : -0.5260658573E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009526155E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483992518E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454955831E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4220061812E+01 ( -0.87918E-01/electron) + V_Coul (planewave) : 0.9193757988E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803119851E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477755918E+00 + + orbital energies: + 0.6142114E+00 ( 16.714eV) + 0.5948722E+00 ( 16.187eV) + 0.5783772E+00 ( 15.739eV) + 0.5674143E+00 ( 15.440eV) + 0.5562235E+00 ( 15.136eV) + 0.5353993E+00 ( 14.569eV) + 0.5244393E+00 ( 14.271eV) + 0.5206232E+00 ( 14.167eV) + 0.4951766E+00 ( 13.475eV) + 0.4877309E+00 ( 13.272eV) + 0.4718485E+00 ( 12.840eV) + 0.4570234E+00 ( 12.436eV) + 0.4536789E+00 ( 12.345eV) + 0.4338402E+00 ( 11.805eV) + 0.4291406E+00 ( 11.678eV) + 0.4156241E+00 ( 11.310eV) + 0.4107972E+00 ( 11.178eV) + 0.3994618E+00 ( 10.870eV) + 0.3840579E+00 ( 10.451eV) + 0.3588861E+00 ( 9.766eV) + 0.3569257E+00 ( 9.713eV) + 0.3374838E+00 ( 9.183eV) + 0.3278410E+00 ( 8.921eV) + 0.3161757E+00 ( 8.604eV) + 0.2974057E+00 ( 8.093eV) + 0.2974025E+00 ( 8.093eV) + 0.2831736E+00 ( 7.706eV) + 0.2782502E+00 ( 7.572eV) + 0.2527979E+00 ( 6.879eV) + 0.2270349E+00 ( 6.178eV) + 0.2056380E+00 ( 5.596eV) + 0.2019550E+00 ( 5.496eV) + 0.1883117E+00 ( 5.124eV) + 0.1726817E+00 ( 4.699eV) + 0.1586927E+00 ( 4.318eV) + 0.1357732E+00 ( 3.695eV) + -0.7314335E-01 ( -1.990eV) + -0.7759861E-01 ( -2.112eV) + -0.1292652E+00 ( -3.518eV) + -0.1513311E+00 ( -4.118eV) + -0.1521313E+00 ( -4.140eV) + -0.1760893E+00 ( -4.792eV) + -0.1819502E+00 ( -4.951eV) + -0.2468201E+00 ( -6.716eV) + -0.2516307E+00 ( -6.847eV) + -0.2812886E+00 ( -7.654eV) + -0.3035650E+00 ( -8.260eV) + -0.4065622E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068044E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00079 -0.00521 0.00986 ) + 2 Si ( -0.00079 0.00521 -0.00986 ) + 3 Si ( 0.00231 0.00564 -0.00573 ) + 4 Si ( -0.00231 -0.00564 0.00573 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01086 0.00276 -0.00065 ) + 7 Mg ( 0.01086 -0.00276 0.00065 ) + 8 O ( 0.01651 0.00247 0.00568 ) + 9 O ( -0.01651 -0.00247 -0.00568 ) + 10 O ( 0.00772 -0.00156 0.00202 ) + 11 O ( -0.00772 0.00156 -0.00202 ) + 12 O ( 0.00211 -0.02072 -0.00750 ) + 13 O ( -0.00211 0.02072 0.00750 ) + 14 O ( 0.00333 -0.00256 0.02097 ) + 15 O ( -0.00333 0.00256 -0.02097 ) + 16 O ( -0.04083 -0.01993 0.02460 ) + 17 O ( 0.04083 0.01993 -0.02460 ) + 18 O ( 0.00822 0.00338 -0.01641 ) + 19 O ( -0.00822 -0.00338 0.01641 ) + 20 H ( 0.00354 0.01083 -0.00524 ) + 21 H ( -0.00354 -0.01083 0.00524 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.981941E-01 + |F|/nion = 0.467591E-02 + max|Fatom|= 0.516697E-01 ( 2.657eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04725 0.03235 -0.03101 ) + ( 0.04740 0.02083 -0.02482 ) + ( -0.02569 -0.01952 0.07773 ) + =================================================== + |S| = 0.12091E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04159 + dE/db = 0.02051 + dE/dc = 0.08107 + dE/dalpha = 0.25839 + dE/dbeta = 0.20996 + dE/dgamma = -0.32538 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305047E+01 + main loop : 0.127234E+02 + epilogue : 0.361500E-01 + total : 0.158100E+02 + cputime/step: 0.254467E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.884190E-01 0.176838E-02 + dot products : 0.186846E+01 0.373691E-01 + geodesic : 0.141158E+01 0.282315E-01 + ffm_dgemm : 0.264535E+00 0.529069E-02 + fmf_dgemm : 0.106911E+01 0.213823E-01 + m_diagonalize : 0.260403E-01 0.520806E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176336E+00 0.352671E-02 + local pseudopotentials : 0.429320E-02 0.858641E-04 + non-local pseudopotentials : 0.245508E+01 0.491015E-01 + hartree potentials : 0.796342E-02 0.159268E-03 + ion-ion interaction : 0.182976E+01 0.365953E-01 + structure factors : 0.859947E-01 0.171989E-02 + phase factors : 0.710487E-04 0.142097E-05 + masking and packing : 0.247823E+00 0.495646E-02 + queue fft : 0.229151E+01 0.458303E-01 + queue fft (serial) : 0.124032E+01 0.248064E-01 + queue fft (message passing): 0.857169E+00 0.171434E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:01 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 164 -208.90680440 -7.1D-05 0.29784 0.10503 0.00011 0.00067 13425.5 + ok ok + + Restricting overall step due to large component. alpha= 0.37 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967122072353 48.00000000000001 3.2877927647234628E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.533 -0.321 0.883 > + a2=< -0.084 10.950 0.042 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.028 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.600 b= 10.950 c= 10.043 + alpha= 89.665 beta= 89.693 gamma= 93.192 + omega= 724.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62390695 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088886455E+03 -0.28179E-04 0.18700E-02 + 20 -0.2088886970E+03 -0.39009E-06 0.20398E-05 + 30 -0.2088886978E+03 -0.91041E-08 0.25540E-07 + 40 -0.2088886978E+03 -0.71138E-09 0.28966E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:52:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088886978E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2274220371E+02 ( 0.47380E+00/electron) + hartree energy : 0.4597128196E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5263744584E+02 ( -0.10966E+01/electron) + ion-ion energy : -0.2010935781E+03 ( -0.95759E+01/ion) + + kinetic (planewave) : 0.1485113553E+03 ( 0.30940E+01/electron) + V_local (planewave) : -0.1454306577E+03 ( -0.30298E+01/electron) + V_nl (planewave) : -0.4209653433E+01 ( -0.87701E-01/electron) + V_Coul (planewave) : 0.9194256392E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6807140435E+02 ( -0.14182E+01/electron) + Virial Coefficient : -0.8468655568E+00 + + orbital energies: + 0.6159355E+00 ( 16.761eV) + 0.5976920E+00 ( 16.264eV) + 0.5797065E+00 ( 15.775eV) + 0.5692509E+00 ( 15.490eV) + 0.5577612E+00 ( 15.178eV) + 0.5363783E+00 ( 14.596eV) + 0.5260563E+00 ( 14.315eV) + 0.5228521E+00 ( 14.228eV) + 0.4971885E+00 ( 13.529eV) + 0.4900042E+00 ( 13.334eV) + 0.4747561E+00 ( 12.919eV) + 0.4599045E+00 ( 12.515eV) + 0.4552575E+00 ( 12.388eV) + 0.4366425E+00 ( 11.882eV) + 0.4292327E+00 ( 11.680eV) + 0.4180679E+00 ( 11.376eV) + 0.4117146E+00 ( 11.203eV) + 0.4019186E+00 ( 10.937eV) + 0.3862021E+00 ( 10.509eV) + 0.3607293E+00 ( 9.816eV) + 0.3595074E+00 ( 9.783eV) + 0.3387549E+00 ( 9.218eV) + 0.3291907E+00 ( 8.958eV) + 0.3190447E+00 ( 8.682eV) + 0.2987457E+00 ( 8.129eV) + 0.2981527E+00 ( 8.113eV) + 0.2843065E+00 ( 7.736eV) + 0.2790555E+00 ( 7.594eV) + 0.2532843E+00 ( 6.892eV) + 0.2284152E+00 ( 6.216eV) + 0.2070996E+00 ( 5.636eV) + 0.2028381E+00 ( 5.520eV) + 0.1897840E+00 ( 5.164eV) + 0.1741080E+00 ( 4.738eV) + 0.1608794E+00 ( 4.378eV) + 0.1374356E+00 ( 3.740eV) + -0.7152470E-01 ( -1.946eV) + -0.7569625E-01 ( -2.060eV) + -0.1273949E+00 ( -3.467eV) + -0.1496485E+00 ( -4.072eV) + -0.1498663E+00 ( -4.078eV) + -0.1752674E+00 ( -4.769eV) + -0.1803155E+00 ( -4.907eV) + -0.2459860E+00 ( -6.694eV) + -0.2515468E+00 ( -6.845eV) + -0.2807355E+00 ( -7.639eV) + -0.3025200E+00 ( -8.232eV) + -0.4062497E+00 ( -11.055eV) + + Total PSPW energy : -0.2088886978E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306830E+01 + main loop : 0.124850E+02 + epilogue : 0.367641E-01 + total : 0.155901E+02 + cputime/step: 0.156063E+00 ( 80 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.978010E-01 0.122251E-02 + dot products : 0.245266E+01 0.306582E-01 + geodesic : 0.223675E+01 0.279594E-01 + ffm_dgemm : 0.435719E+00 0.544648E-02 + fmf_dgemm : 0.178447E+01 0.223059E-01 + m_diagonalize : 0.424836E-01 0.531045E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282257E+00 0.352822E-02 + local pseudopotentials : 0.571012E-03 0.713766E-05 + non-local pseudopotentials : 0.324052E+01 0.405065E-01 + hartree potentials : 0.126894E-01 0.158617E-03 + ion-ion interaction : 0.117993E+01 0.147491E-01 + structure factors : 0.985823E-01 0.123228E-02 + phase factors : 0.560284E-04 0.700355E-06 + masking and packing : 0.361199E+00 0.451499E-02 + queue fft : 0.367749E+01 0.459687E-01 + queue fft (serial) : 0.198693E+01 0.248366E-01 + queue fft (message passing): 0.138173E+01 0.172717E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:16 2011 <<< + Line search: + step= 0.37 grad=-1.6D-02 hess= 1.8D-01 energy= -208.888698 mode=bracket + new step= 0.05 predicted energy= -208.907175 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.280 0.848 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.041 gamma= 92.819 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484638 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965623E+03 -0.21115E-04 0.15021E-02 + 20 -0.2088966019E+03 -0.31320E-06 0.16019E-05 + 30 -0.2088966025E+03 -0.76223E-08 0.21192E-07 + 40 -0.2088966025E+03 -0.93671E-09 0.21446E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:52:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088966025E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2261081285E+02 ( 0.47106E+00/electron) + hartree energy : 0.4596248145E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260892725E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009702165E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483959143E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454654870E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4210367458E+01 ( -0.87716E-01/electron) + V_Coul (planewave) : 0.9192496290E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803420982E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476318370E+00 + + orbital energies: + 0.6144006E+00 ( 16.719eV) + 0.5952430E+00 ( 16.198eV) + 0.5784159E+00 ( 15.740eV) + 0.5674670E+00 ( 15.442eV) + 0.5565219E+00 ( 15.144eV) + 0.5361668E+00 ( 14.590eV) + 0.5249353E+00 ( 14.284eV) + 0.5210209E+00 ( 14.178eV) + 0.4954679E+00 ( 13.482eV) + 0.4878386E+00 ( 13.275eV) + 0.4721730E+00 ( 12.849eV) + 0.4574001E+00 ( 12.447eV) + 0.4539215E+00 ( 12.352eV) + 0.4342455E+00 ( 11.817eV) + 0.4291141E+00 ( 11.677eV) + 0.4160082E+00 ( 11.320eV) + 0.4109755E+00 ( 11.183eV) + 0.3997414E+00 ( 10.878eV) + 0.3842803E+00 ( 10.457eV) + 0.3592312E+00 ( 9.775eV) + 0.3572761E+00 ( 9.722eV) + 0.3378243E+00 ( 9.193eV) + 0.3279001E+00 ( 8.923eV) + 0.3166472E+00 ( 8.616eV) + 0.2977193E+00 ( 8.101eV) + 0.2975263E+00 ( 8.096eV) + 0.2833744E+00 ( 7.711eV) + 0.2783196E+00 ( 7.574eV) + 0.2527757E+00 ( 6.878eV) + 0.2272550E+00 ( 6.184eV) + 0.2056795E+00 ( 5.597eV) + 0.2021800E+00 ( 5.502eV) + 0.1885276E+00 ( 5.130eV) + 0.1729259E+00 ( 4.706eV) + 0.1589821E+00 ( 4.326eV) + 0.1360468E+00 ( 3.702eV) + -0.7298130E-01 ( -1.986eV) + -0.7742480E-01 ( -2.107eV) + -0.1290800E+00 ( -3.512eV) + -0.1511846E+00 ( -4.114eV) + -0.1519267E+00 ( -4.134eV) + -0.1760252E+00 ( -4.790eV) + -0.1817922E+00 ( -4.947eV) + -0.2467501E+00 ( -6.714eV) + -0.2516667E+00 ( -6.848eV) + -0.2812687E+00 ( -7.654eV) + -0.3034684E+00 ( -8.258eV) + -0.4065534E+00 ( -11.063eV) + + Total PSPW energy : -0.2088966025E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305073E+01 + main loop : 0.128801E+02 + epilogue : 0.373850E-01 + total : 0.159682E+02 + cputime/step: 0.159013E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.985615E-01 0.121681E-02 + dot products : 0.266897E+01 0.329502E-01 + geodesic : 0.239339E+01 0.295480E-01 + ffm_dgemm : 0.425468E+00 0.525269E-02 + fmf_dgemm : 0.177675E+01 0.219351E-01 + m_diagonalize : 0.410118E-01 0.506319E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285534E+00 0.352512E-02 + local pseudopotentials : 0.585079E-03 0.722320E-05 + non-local pseudopotentials : 0.339476E+01 0.419106E-01 + hartree potentials : 0.124824E-01 0.154104E-03 + ion-ion interaction : 0.117996E+01 0.145675E-01 + structure factors : 0.101961E+00 0.125878E-02 + phase factors : 0.658035E-04 0.812389E-06 + masking and packing : 0.359884E+00 0.444302E-02 + queue fft : 0.370102E+01 0.456916E-01 + queue fft (serial) : 0.199301E+01 0.246051E-01 + queue fft (message passing): 0.139539E+01 0.172270E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995870087223 47.99999999999999 4.1299127765626054E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.078 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494989 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993389E+03 -0.44408E-06 0.20878E-04 + 20 -0.2088993397E+03 -0.53932E-08 0.24971E-07 + 30 -0.2088993398E+03 -0.72475E-09 0.20519E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:52:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993398E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259626566E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596304524E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260619974E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009570185E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483865448E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454744255E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211286036E+01 ( -0.87735E-01/electron) + V_Coul (planewave) : 0.9192609049E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803065811E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477202520E+00 + + orbital energies: + 0.6143013E+00 ( 16.716eV) + 0.5950182E+00 ( 16.191eV) + 0.5783309E+00 ( 15.737eV) + 0.5674886E+00 ( 15.442eV) + 0.5564057E+00 ( 15.141eV) + 0.5358955E+00 ( 14.583eV) + 0.5246288E+00 ( 14.276eV) + 0.5207595E+00 ( 14.171eV) + 0.4952624E+00 ( 13.477eV) + 0.4876770E+00 ( 13.270eV) + 0.4718329E+00 ( 12.839eV) + 0.4570970E+00 ( 12.438eV) + 0.4537591E+00 ( 12.348eV) + 0.4339647E+00 ( 11.809eV) + 0.4290448E+00 ( 11.675eV) + 0.4157751E+00 ( 11.314eV) + 0.4109021E+00 ( 11.181eV) + 0.3994974E+00 ( 10.871eV) + 0.3841133E+00 ( 10.452eV) + 0.3589810E+00 ( 9.768eV) + 0.3570176E+00 ( 9.715eV) + 0.3376024E+00 ( 9.187eV) + 0.3278465E+00 ( 8.921eV) + 0.3163534E+00 ( 8.608eV) + 0.2976313E+00 ( 8.099eV) + 0.2974633E+00 ( 8.094eV) + 0.2832902E+00 ( 7.709eV) + 0.2782176E+00 ( 7.571eV) + 0.2527477E+00 ( 6.878eV) + 0.2270841E+00 ( 6.179eV) + 0.2056644E+00 ( 5.596eV) + 0.2020602E+00 ( 5.498eV) + 0.1884273E+00 ( 5.127eV) + 0.1727329E+00 ( 4.700eV) + 0.1588382E+00 ( 4.322eV) + 0.1358865E+00 ( 3.698eV) + -0.7314994E-01 ( -1.991eV) + -0.7760653E-01 ( -2.112eV) + -0.1292628E+00 ( -3.517eV) + -0.1513395E+00 ( -4.118eV) + -0.1521252E+00 ( -4.140eV) + -0.1760873E+00 ( -4.792eV) + -0.1819295E+00 ( -4.951eV) + -0.2468465E+00 ( -6.717eV) + -0.2516866E+00 ( -6.849eV) + -0.2813128E+00 ( -7.655eV) + -0.3035516E+00 ( -8.260eV) + -0.4065679E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993398E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306464E+01 + main loop : 0.873036E+01 + epilogue : 0.366261E-01 + total : 0.118316E+02 + cputime/step: 0.153164E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.708420E-01 0.124284E-02 + dot products : 0.166283E+01 0.291725E-01 + geodesic : 0.149423E+01 0.262146E-01 + ffm_dgemm : 0.304543E+00 0.534285E-02 + fmf_dgemm : 0.123454E+01 0.216586E-01 + m_diagonalize : 0.296853E-01 0.520794E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201358E+00 0.353260E-02 + local pseudopotentials : 0.609875E-03 0.106996E-04 + non-local pseudopotentials : 0.223248E+01 0.391664E-01 + hartree potentials : 0.868154E-02 0.152308E-03 + ion-ion interaction : 0.885533E+00 0.155357E-01 + structure factors : 0.710649E-01 0.124675E-02 + phase factors : 0.689030E-04 0.120882E-05 + masking and packing : 0.262510E+00 0.460543E-02 + queue fft : 0.257457E+01 0.451679E-01 + queue fft (serial) : 0.140695E+01 0.246834E-01 + queue fft (message passing): 0.959063E+00 0.168257E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.272 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.103 gamma= 92.753 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501930 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066173E+03 -0.30717E-06 0.17968E-04 + 20 -0.2089066179E+03 -0.37702E-08 0.15838E-07 + 30 -0.2089066179E+03 -0.91831E-09 0.13325E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:52:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066179E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258535542E+02 ( 0.47053E+00/electron) + hartree energy : 0.4596803789E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260548473E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009482107E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483937909E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454956082E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4219143092E+01 ( -0.87899E-01/electron) + V_Coul (planewave) : 0.9193607578E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6802976001E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478012100E+00 + + orbital energies: + 0.6141580E+00 ( 16.712eV) + 0.5947952E+00 ( 16.185eV) + 0.5783298E+00 ( 15.737eV) + 0.5673573E+00 ( 15.439eV) + 0.5561812E+00 ( 15.135eV) + 0.5353878E+00 ( 14.569eV) + 0.5243962E+00 ( 14.270eV) + 0.5205638E+00 ( 14.165eV) + 0.4951089E+00 ( 13.473eV) + 0.4876546E+00 ( 13.270eV) + 0.4717759E+00 ( 12.838eV) + 0.4569433E+00 ( 12.434eV) + 0.4536288E+00 ( 12.344eV) + 0.4337561E+00 ( 11.803eV) + 0.4291303E+00 ( 11.677eV) + 0.4155549E+00 ( 11.308eV) + 0.4107758E+00 ( 11.178eV) + 0.3993865E+00 ( 10.868eV) + 0.3839926E+00 ( 10.449eV) + 0.3588297E+00 ( 9.764eV) + 0.3568492E+00 ( 9.710eV) + 0.3374510E+00 ( 9.183eV) + 0.3278016E+00 ( 8.920eV) + 0.3160910E+00 ( 8.601eV) + 0.2973894E+00 ( 8.092eV) + 0.2973672E+00 ( 8.092eV) + 0.2831390E+00 ( 7.705eV) + 0.2782226E+00 ( 7.571eV) + 0.2527796E+00 ( 6.879eV) + 0.2269930E+00 ( 6.177eV) + 0.2055923E+00 ( 5.594eV) + 0.2019320E+00 ( 5.495eV) + 0.1882730E+00 ( 5.123eV) + 0.1726429E+00 ( 4.698eV) + 0.1586267E+00 ( 4.316eV) + 0.1357252E+00 ( 3.693eV) + -0.7319944E-01 ( -1.992eV) + -0.7766621E-01 ( -2.113eV) + -0.1293279E+00 ( -3.519eV) + -0.1513901E+00 ( -4.120eV) + -0.1522099E+00 ( -4.142eV) + -0.1761206E+00 ( -4.793eV) + -0.1820075E+00 ( -4.953eV) + -0.2468516E+00 ( -6.717eV) + -0.2516391E+00 ( -6.848eV) + -0.2813124E+00 ( -7.655eV) + -0.3036032E+00 ( -8.262eV) + -0.4065766E+00 ( -11.064eV) + + Total PSPW energy : -0.2089066179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304608E+01 + main loop : 0.875998E+01 + epilogue : 0.377629E-01 + total : 0.118438E+02 + cputime/step: 0.159272E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.679679E-01 0.123578E-02 + dot products : 0.178157E+01 0.323922E-01 + geodesic : 0.158349E+01 0.287906E-01 + ffm_dgemm : 0.290318E+00 0.527850E-02 + fmf_dgemm : 0.117507E+01 0.213649E-01 + m_diagonalize : 0.283809E-01 0.516016E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193942E+00 0.352622E-02 + local pseudopotentials : 0.603914E-03 0.109803E-04 + non-local pseudopotentials : 0.224695E+01 0.408537E-01 + hartree potentials : 0.867915E-02 0.157803E-03 + ion-ion interaction : 0.884683E+00 0.160851E-01 + structure factors : 0.724134E-01 0.131661E-02 + phase factors : 0.658035E-04 0.119643E-05 + masking and packing : 0.250406E+00 0.455284E-02 + queue fft : 0.249907E+01 0.454376E-01 + queue fft (serial) : 0.135542E+01 0.246440E-01 + queue fft (message passing): 0.930854E+00 0.169246E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995454188003 48.00000000000000 4.5458119970476218E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.078 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494989 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993416E+03 -0.26514E-06 0.17064E-04 + 20 -0.2088993420E+03 -0.30561E-08 0.12453E-07 + 30 -0.2088993420E+03 -0.93598E-09 0.71014E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:53:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993420E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259631294E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596286223E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260618848E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009572473E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483865028E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454740109E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211260330E+01 ( -0.87735E-01/electron) + V_Coul (planewave) : 0.9192572445E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803064303E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477198902E+00 + + orbital energies: + 0.6143027E+00 ( 16.716eV) + 0.5950158E+00 ( 16.191eV) + 0.5783293E+00 ( 15.737eV) + 0.5674885E+00 ( 15.442eV) + 0.5564054E+00 ( 15.141eV) + 0.5358967E+00 ( 14.583eV) + 0.5246279E+00 ( 14.276eV) + 0.5207630E+00 ( 14.171eV) + 0.4952619E+00 ( 13.477eV) + 0.4876776E+00 ( 13.270eV) + 0.4718364E+00 ( 12.839eV) + 0.4570963E+00 ( 12.438eV) + 0.4537572E+00 ( 12.347eV) + 0.4339664E+00 ( 11.809eV) + 0.4290457E+00 ( 11.675eV) + 0.4157736E+00 ( 11.314eV) + 0.4109024E+00 ( 11.181eV) + 0.3994976E+00 ( 10.871eV) + 0.3841134E+00 ( 10.452eV) + 0.3589822E+00 ( 9.768eV) + 0.3570147E+00 ( 9.715eV) + 0.3376044E+00 ( 9.187eV) + 0.3278473E+00 ( 8.921eV) + 0.3163519E+00 ( 8.608eV) + 0.2976304E+00 ( 8.099eV) + 0.2974626E+00 ( 8.094eV) + 0.2832935E+00 ( 7.709eV) + 0.2782206E+00 ( 7.571eV) + 0.2527480E+00 ( 6.878eV) + 0.2270845E+00 ( 6.179eV) + 0.2056641E+00 ( 5.596eV) + 0.2020599E+00 ( 5.498eV) + 0.1884272E+00 ( 5.127eV) + 0.1727396E+00 ( 4.701eV) + 0.1588360E+00 ( 4.322eV) + 0.1358856E+00 ( 3.698eV) + -0.7315157E-01 ( -1.991eV) + -0.7760620E-01 ( -2.112eV) + -0.1292607E+00 ( -3.517eV) + -0.1513399E+00 ( -4.118eV) + -0.1521245E+00 ( -4.140eV) + -0.1760832E+00 ( -4.792eV) + -0.1819263E+00 ( -4.951eV) + -0.2468472E+00 ( -6.717eV) + -0.2516856E+00 ( -6.849eV) + -0.2813136E+00 ( -7.655eV) + -0.3035486E+00 ( -8.260eV) + -0.4065662E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993420E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305800E+01 + main loop : 0.840075E+01 + epilogue : 0.367651E-01 + total : 0.114955E+02 + cputime/step: 0.158505E+00 ( 53 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.660720E-01 0.124664E-02 + dot products : 0.165620E+01 0.312491E-01 + geodesic : 0.139379E+01 0.262979E-01 + ffm_dgemm : 0.278759E+00 0.525960E-02 + fmf_dgemm : 0.115127E+01 0.217221E-01 + m_diagonalize : 0.275514E-01 0.519838E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.186818E+00 0.352486E-02 + local pseudopotentials : 0.590086E-03 0.111337E-04 + non-local pseudopotentials : 0.222878E+01 0.420525E-01 + hartree potentials : 0.822878E-02 0.155260E-03 + ion-ion interaction : 0.885516E+00 0.167078E-01 + structure factors : 0.717502E-01 0.135378E-02 + phase factors : 0.648499E-04 0.122358E-05 + masking and packing : 0.240586E+00 0.453935E-02 + queue fft : 0.241841E+01 0.456304E-01 + queue fft (serial) : 0.130772E+01 0.246740E-01 + queue fft (message passing): 0.907882E+00 0.171298E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:53:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:53:08 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.078 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494989 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:53:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993466E+03 -0.64117E-09 0.14048E-06 + 20 -0.2088993466E+03 -0.41319E-09 0.25839E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:53:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993466E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259639705E+02 ( 0.47076E+00/electron) + hartree energy : 0.4596248631E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260616502E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009577046E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483864150E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454731522E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211226068E+01 ( -0.87734E-01/electron) + V_Coul (planewave) : 0.9192497262E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803061230E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477192332E+00 + + orbital energies: + 0.6143052E+00 ( 16.716eV) + 0.5950115E+00 ( 16.191eV) + 0.5783266E+00 ( 15.737eV) + 0.5674879E+00 ( 15.442eV) + 0.5564043E+00 ( 15.141eV) + 0.5358989E+00 ( 14.583eV) + 0.5246257E+00 ( 14.276eV) + 0.5207701E+00 ( 14.171eV) + 0.4952607E+00 ( 13.477eV) + 0.4876790E+00 ( 13.271eV) + 0.4718430E+00 ( 12.840eV) + 0.4570949E+00 ( 12.438eV) + 0.4537540E+00 ( 12.347eV) + 0.4339689E+00 ( 11.809eV) + 0.4290467E+00 ( 11.675eV) + 0.4157712E+00 ( 11.314eV) + 0.4109034E+00 ( 11.181eV) + 0.3994984E+00 ( 10.871eV) + 0.3841139E+00 ( 10.452eV) + 0.3589838E+00 ( 9.769eV) + 0.3570095E+00 ( 9.715eV) + 0.3376085E+00 ( 9.187eV) + 0.3278487E+00 ( 8.921eV) + 0.3163491E+00 ( 8.608eV) + 0.2976280E+00 ( 8.099eV) + 0.2974617E+00 ( 8.094eV) + 0.2832995E+00 ( 7.709eV) + 0.2782262E+00 ( 7.571eV) + 0.2527487E+00 ( 6.878eV) + 0.2270849E+00 ( 6.179eV) + 0.2056635E+00 ( 5.596eV) + 0.2020582E+00 ( 5.498eV) + 0.1884268E+00 ( 5.127eV) + 0.1727518E+00 ( 4.701eV) + 0.1588313E+00 ( 4.322eV) + 0.1358832E+00 ( 3.698eV) + -0.7315451E-01 ( -1.991eV) + -0.7760563E-01 ( -2.112eV) + -0.1292559E+00 ( -3.517eV) + -0.1513402E+00 ( -4.118eV) + -0.1521233E+00 ( -4.140eV) + -0.1760752E+00 ( -4.791eV) + -0.1819206E+00 ( -4.950eV) + -0.2468478E+00 ( -6.717eV) + -0.2516839E+00 ( -6.849eV) + -0.2813161E+00 ( -7.655eV) + -0.3035429E+00 ( -8.260eV) + -0.4065632E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993466E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.225365E+00 + main loop : 0.436390E+01 + epilogue : 0.381382E-01 + total : 0.462740E+01 + cputime/step: 0.155854E+00 ( 28 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.358479E-01 0.128028E-02 + dot products : 0.787234E+00 0.281155E-01 + geodesic : 0.683858E+00 0.244235E-01 + ffm_dgemm : 0.133621E+00 0.477219E-02 + fmf_dgemm : 0.542319E+00 0.193685E-01 + m_diagonalize : 0.133731E-01 0.477612E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.988832E-01 0.353154E-02 + local pseudopotentials : 0.628948E-03 0.224624E-04 + non-local pseudopotentials : 0.108363E+01 0.387009E-01 + hartree potentials : 0.393820E-02 0.140650E-03 + ion-ion interaction : 0.590425E+00 0.210866E-01 + structure factors : 0.412917E-01 0.147470E-02 + phase factors : 0.660419E-04 0.235864E-05 + masking and packing : 0.136853E+00 0.488761E-02 + queue fft : 0.124999E+01 0.446426E-01 + queue fft (serial) : 0.690498E+00 0.246606E-01 + queue fft (message passing): 0.460873E+00 0.164597E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:53:12 2011 <<< +warning: line search wanted E= -208.907175 found E= -208.896603 Giving up search, set alpha= 0.01 + + -------- + Step 165 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06207903 5.24381979 3.33570538 + 2 Si 14.0000 4.11543343 5.44192561 7.50813460 + 3 Si 14.0000 1.09446043 9.73260856 4.38034769 + 4 Si 14.0000 4.08305203 0.95313684 6.46349229 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888808 7.61492298 8.96650598 + 7 Mg 12.0000 4.37862438 3.07082242 1.87733400 + 8 O 8.0000 1.00149156 8.18789160 1.87161350 + 9 O 8.0000 4.17602090 2.49785380 8.97222648 + 10 O 8.0000 3.57194093 6.66347029 4.34363765 + 11 O 8.0000 1.60557153 4.02227511 6.50020233 + 12 O 8.0000 1.60411919 4.40225294 0.47327267 + 13 O 8.0000 3.57339327 6.28349245 10.37056731 + 14 O 8.0000 1.71973022 1.35521498 2.72394284 + 15 O 8.0000 3.45778224 9.33053042 8.11989714 + 16 O 8.0000 4.50973253 10.30282237 3.95856147 + 17 O 8.0000 0.66777993 0.38292303 6.88527851 + 18 O 8.0000 -0.01919992 7.30355234 5.85523270 + 19 O 8.0000 5.19671238 3.38219306 4.98860728 + 20 H 1.0000 4.44242777 7.11762068 2.64239187 + 21 H 1.0000 0.73508469 3.56812472 8.20144811 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.773 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:53:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.084 gamma= 92.773 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496722 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:53:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992443E+03 -0.55149E-08 0.57375E-06 + 20 -0.2088992443E+03 -0.91597E-09 0.20828E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:53:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992443E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259394513E+02 ( 0.47071E+00/electron) + hartree energy : 0.4596266104E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260564737E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009548173E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483838050E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454744307E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210815023E+01 ( -0.87725E-01/electron) + V_Coul (planewave) : 0.9192532207E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802993628E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477330789E+00 + + orbital energies: + 0.6142746E+00 ( 16.715eV) + 0.5949796E+00 ( 16.190eV) + 0.5783070E+00 ( 15.737eV) + 0.5674603E+00 ( 15.442eV) + 0.5563846E+00 ( 15.140eV) + 0.5358896E+00 ( 14.582eV) + 0.5246070E+00 ( 14.275eV) + 0.5207293E+00 ( 14.170eV) + 0.4952286E+00 ( 13.476eV) + 0.4876388E+00 ( 13.269eV) + 0.4717967E+00 ( 12.838eV) + 0.4570573E+00 ( 12.437eV) + 0.4537340E+00 ( 12.347eV) + 0.4339222E+00 ( 11.808eV) + 0.4290394E+00 ( 11.675eV) + 0.4157400E+00 ( 11.313eV) + 0.4108913E+00 ( 11.181eV) + 0.3994597E+00 ( 10.870eV) + 0.3840807E+00 ( 10.451eV) + 0.3589530E+00 ( 9.768eV) + 0.3569793E+00 ( 9.714eV) + 0.3375858E+00 ( 9.186eV) + 0.3278269E+00 ( 8.921eV) + 0.3163109E+00 ( 8.607eV) + 0.2976241E+00 ( 8.099eV) + 0.2974443E+00 ( 8.094eV) + 0.2832730E+00 ( 7.708eV) + 0.2782037E+00 ( 7.570eV) + 0.2527387E+00 ( 6.877eV) + 0.2270630E+00 ( 6.179eV) + 0.2056417E+00 ( 5.596eV) + 0.2020481E+00 ( 5.498eV) + 0.1884083E+00 ( 5.127eV) + 0.1727140E+00 ( 4.700eV) + 0.1588057E+00 ( 4.321eV) + 0.1358626E+00 ( 3.697eV) + -0.7317822E-01 ( -1.991eV) + -0.7764088E-01 ( -2.113eV) + -0.1292941E+00 ( -3.518eV) + -0.1513691E+00 ( -4.119eV) + -0.1521650E+00 ( -4.141eV) + -0.1761025E+00 ( -4.792eV) + -0.1819580E+00 ( -4.951eV) + -0.2468621E+00 ( -6.718eV) + -0.2516906E+00 ( -6.849eV) + -0.2813253E+00 ( -7.655eV) + -0.3035707E+00 ( -8.261eV) + -0.4065748E+00 ( -11.064eV) + + Total PSPW energy : -0.2088992443E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00085 -0.00509 0.00977 ) + 2 Si ( -0.00085 0.00509 -0.00977 ) + 3 Si ( 0.00387 0.00647 -0.00640 ) + 4 Si ( -0.00387 -0.00647 0.00640 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01099 0.00263 -0.00068 ) + 7 Mg ( 0.01099 -0.00263 0.00068 ) + 8 O ( 0.01091 -0.00074 0.00843 ) + 9 O ( -0.01091 0.00074 -0.00843 ) + 10 O ( 0.01445 0.00208 -0.00122 ) + 11 O ( -0.01445 -0.00208 0.00122 ) + 12 O ( 0.01043 -0.01603 -0.01151 ) + 13 O ( -0.01043 0.01603 0.01151 ) + 14 O ( 0.00275 -0.00314 0.02127 ) + 15 O ( -0.00275 0.00314 -0.02127 ) + 16 O ( -0.04233 -0.02060 0.02530 ) + 17 O ( 0.04233 0.02060 -0.02530 ) + 18 O ( 0.01141 0.00535 -0.01792 ) + 19 O ( -0.01141 -0.00535 0.01792 ) + 20 H ( 0.00325 0.01061 -0.00501 ) + 21 H ( -0.00325 -0.01061 0.00501 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102033E+00 + |F|/nion = 0.485872E-02 + max|Fatom|= 0.534406E-01 ( 2.748eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04801 0.03285 -0.03157 ) + ( 0.04811 0.02066 -0.02528 ) + ( -0.02651 -0.01990 0.07740 ) + =================================================== + |S| = 0.12186E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04220 + dE/db = 0.02034 + dE/dc = 0.08081 + dE/dalpha = 0.26328 + dE/dbeta = 0.21601 + dE/dgamma = -0.33027 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304668E+01 + main loop : 0.101347E+02 + epilogue : 0.372040E-01 + total : 0.132186E+02 + cputime/step: 0.298080E+00 ( 34 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.699649E-01 0.205779E-02 + dot products : 0.134196E+01 0.394695E-01 + geodesic : 0.934193E+00 0.274763E-01 + ffm_dgemm : 0.171558E+00 0.504583E-02 + fmf_dgemm : 0.711740E+00 0.209335E-01 + m_diagonalize : 0.172820E-01 0.508294E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.120011E+00 0.352974E-02 + local pseudopotentials : 0.440741E-02 0.129630E-03 + non-local pseudopotentials : 0.180420E+01 0.530646E-01 + hartree potentials : 0.538516E-02 0.158387E-03 + ion-ion interaction : 0.153394E+01 0.451158E-01 + structure factors : 0.633204E-01 0.186236E-02 + phase factors : 0.662804E-04 0.194942E-05 + masking and packing : 0.174506E+00 0.513254E-02 + queue fft : 0.155981E+01 0.458767E-01 + queue fft (serial) : 0.841247E+00 0.247426E-01 + queue fft (message passing): 0.587094E+00 0.172675E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:53:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 165 -208.89924428 7.6D-03 0.30672 0.10819 0.00012 0.00074 13510.1 + ok ok + + Forcing step in negative mode 1 eval=-1.2D+04 grad= 2.3D-01 step=-9.0D-03 + Limiting step in negative mode 2 eval=-4.0D-02 grad=-3.6D-02 step= 9.0D-02 + Restricting large step in mode 3 eval= 5.8D-02 step=-8.1D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.24 + Restricting overall step due to uphill motion. alpha= 0.12 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:53:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979571875492 47.99999999999999 2.0428124507532175E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.541 -0.310 0.848 > + a2=< -0.082 10.953 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.603 b= 10.953 c= 10.043 + alpha= 89.687 beta= 90.016 gamma= 93.092 + omega= 725.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62399403 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:53:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088900418E+03 -0.93636E-05 0.75280E-03 + 20 -0.2088900591E+03 -0.12924E-06 0.67512E-06 + 30 -0.2088900594E+03 -0.26780E-08 0.80390E-08 + 40 -0.2088900594E+03 -0.87036E-09 0.39109E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:53:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088900594E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2271052733E+02 ( 0.47314E+00/electron) + hartree energy : 0.4597623279E+02 ( 0.95784E+00/electron) + exc-corr energy : -0.5262889738E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010556689E+03 ( -0.95741E+01/ion) + + kinetic (planewave) : 0.1484778985E+03 ( 0.30933E+01/electron) + V_local (planewave) : -0.1454483061E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4211318340E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9195246558E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6806021235E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8470443914E+00 + + orbital energies: + 0.6157319E+00 ( 16.755eV) + 0.5975431E+00 ( 16.260eV) + 0.5790310E+00 ( 15.756eV) + 0.5685236E+00 ( 15.470eV) + 0.5578870E+00 ( 15.181eV) + 0.5366930E+00 ( 14.604eV) + 0.5258021E+00 ( 14.308eV) + 0.5224638E+00 ( 14.217eV) + 0.4969366E+00 ( 13.522eV) + 0.4895549E+00 ( 13.322eV) + 0.4737787E+00 ( 12.892eV) + 0.4589687E+00 ( 12.489eV) + 0.4545034E+00 ( 12.368eV) + 0.4355658E+00 ( 11.852eV) + 0.4294713E+00 ( 11.687eV) + 0.4178585E+00 ( 11.371eV) + 0.4116534E+00 ( 11.202eV) + 0.4010153E+00 ( 10.912eV) + 0.3852671E+00 ( 10.484eV) + 0.3603903E+00 ( 9.807eV) + 0.3589491E+00 ( 9.768eV) + 0.3386171E+00 ( 9.214eV) + 0.3294789E+00 ( 8.966eV) + 0.3179046E+00 ( 8.651eV) + 0.2984335E+00 ( 8.121eV) + 0.2980775E+00 ( 8.111eV) + 0.2841493E+00 ( 7.732eV) + 0.2789787E+00 ( 7.591eV) + 0.2533866E+00 ( 6.895eV) + 0.2283324E+00 ( 6.213eV) + 0.2063735E+00 ( 5.616eV) + 0.2028682E+00 ( 5.520eV) + 0.1893448E+00 ( 5.152eV) + 0.1738610E+00 ( 4.731eV) + 0.1605205E+00 ( 4.368eV) + 0.1370252E+00 ( 3.729eV) + -0.7183605E-01 ( -1.955eV) + -0.7649556E-01 ( -2.082eV) + -0.1276653E+00 ( -3.474eV) + -0.1499844E+00 ( -4.081eV) + -0.1505065E+00 ( -4.096eV) + -0.1751947E+00 ( -4.767eV) + -0.1806480E+00 ( -4.916eV) + -0.2462946E+00 ( -6.702eV) + -0.2511756E+00 ( -6.835eV) + -0.2807367E+00 ( -7.639eV) + -0.3030519E+00 ( -8.247eV) + -0.4060872E+00 ( -11.050eV) + + Total PSPW energy : -0.2088900594E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308834E+01 + main loop : 0.119901E+02 + epilogue : 0.373321E-01 + total : 0.151158E+02 + cputime/step: 0.159868E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.919001E-01 0.122533E-02 + dot products : 0.241326E+01 0.321769E-01 + geodesic : 0.210214E+01 0.280286E-01 + ffm_dgemm : 0.402029E+00 0.536038E-02 + fmf_dgemm : 0.165977E+01 0.221303E-01 + m_diagonalize : 0.396872E-01 0.529162E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264430E+00 0.352573E-02 + local pseudopotentials : 0.571966E-03 0.762622E-05 + non-local pseudopotentials : 0.317871E+01 0.423828E-01 + hartree potentials : 0.118957E-01 0.158609E-03 + ion-ion interaction : 0.118005E+01 0.157340E-01 + structure factors : 0.980499E-01 0.130733E-02 + phase factors : 0.622272E-04 0.829697E-06 + masking and packing : 0.341015E+00 0.454686E-02 + queue fft : 0.344727E+01 0.459637E-01 + queue fft (serial) : 0.185343E+01 0.247124E-01 + queue fft (message passing): 0.130404E+01 0.173871E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:53:41 2011 <<< + Line search: + step= 0.12 grad=-2.9D-02 hess= 9.1D-01 energy= -208.890059 mode=bracket + new step= 0.02 predicted energy= -208.899473 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:53:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995780262657 48.00000000000000 4.2197373431918095E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.279 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.075 gamma= 92.816 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62483444 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:53:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088946524E+03 -0.70796E-05 0.58509E-03 + 20 -0.2088946658E+03 -0.10370E-06 0.51683E-06 + 30 -0.2088946660E+03 -0.21525E-08 0.64722E-08 + 40 -0.2088946660E+03 -0.94617E-09 0.19020E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:53:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946660E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261024743E+02 ( 0.47105E+00/electron) + hartree energy : 0.4596145058E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260816198E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009684948E+03 ( -0.95699E+01/ion) + + kinetic (planewave) : 0.1483881439E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454613869E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4206216735E+01 ( -0.87630E-01/electron) + V_Coul (planewave) : 0.9192290115E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803319396E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476276686E+00 + + orbital energies: + 0.6143770E+00 ( 16.718eV) + 0.5952044E+00 ( 16.196eV) + 0.5783786E+00 ( 15.739eV) + 0.5676647E+00 ( 15.447eV) + 0.5565690E+00 ( 15.145eV) + 0.5362378E+00 ( 14.592eV) + 0.5249380E+00 ( 14.284eV) + 0.5210049E+00 ( 14.177eV) + 0.4954758E+00 ( 13.483eV) + 0.4878103E+00 ( 13.274eV) + 0.4721138E+00 ( 12.847eV) + 0.4573724E+00 ( 12.446eV) + 0.4538587E+00 ( 12.350eV) + 0.4341849E+00 ( 11.815eV) + 0.4291066E+00 ( 11.677eV) + 0.4160282E+00 ( 11.321eV) + 0.4109787E+00 ( 11.183eV) + 0.3996849E+00 ( 10.876eV) + 0.3842451E+00 ( 10.456eV) + 0.3592315E+00 ( 9.775eV) + 0.3572775E+00 ( 9.722eV) + 0.3378306E+00 ( 9.193eV) + 0.3279515E+00 ( 8.924eV) + 0.3165487E+00 ( 8.614eV) + 0.2977452E+00 ( 8.102eV) + 0.2975669E+00 ( 8.097eV) + 0.2833988E+00 ( 7.712eV) + 0.2783043E+00 ( 7.573eV) + 0.2527916E+00 ( 6.879eV) + 0.2272662E+00 ( 6.184eV) + 0.2057190E+00 ( 5.598eV) + 0.2022161E+00 ( 5.503eV) + 0.1884900E+00 ( 5.129eV) + 0.1729325E+00 ( 4.706eV) + 0.1590019E+00 ( 4.327eV) + 0.1360107E+00 ( 3.701eV) + -0.7300285E-01 ( -1.987eV) + -0.7750374E-01 ( -2.109eV) + -0.1290846E+00 ( -3.513eV) + -0.1512120E+00 ( -4.115eV) + -0.1519779E+00 ( -4.136eV) + -0.1760173E+00 ( -4.790eV) + -0.1818170E+00 ( -4.948eV) + -0.2467926E+00 ( -6.716eV) + -0.2516365E+00 ( -6.847eV) + -0.2812676E+00 ( -7.654eV) + -0.3035368E+00 ( -8.260eV) + -0.4065442E+00 ( -11.063eV) + + Total PSPW energy : -0.2088946660E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305927E+01 + main loop : 0.122943E+02 + epilogue : 0.374560E-01 + total : 0.153910E+02 + cputime/step: 0.159666E+00 ( 77 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.949318E-01 0.123288E-02 + dot products : 0.245175E+01 0.318409E-01 + geodesic : 0.209608E+01 0.272219E-01 + ffm_dgemm : 0.390813E+00 0.507549E-02 + fmf_dgemm : 0.171841E+01 0.223170E-01 + m_diagonalize : 0.384817E-01 0.499762E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271353E+00 0.352407E-02 + local pseudopotentials : 0.611067E-03 0.793593E-05 + non-local pseudopotentials : 0.334210E+01 0.434039E-01 + hartree potentials : 0.122185E-01 0.158681E-03 + ion-ion interaction : 0.117994E+01 0.153239E-01 + structure factors : 0.995686E-01 0.129310E-02 + phase factors : 0.641346E-04 0.832917E-06 + masking and packing : 0.359638E+00 0.467062E-02 + queue fft : 0.355769E+01 0.462038E-01 + queue fft (serial) : 0.190413E+01 0.247289E-01 + queue fft (message passing): 0.135497E+01 0.175971E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:53:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:53:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493398 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:53:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993579E+03 -0.22257E-06 0.12645E-04 + 20 -0.2088993583E+03 -0.27540E-08 0.11675E-07 + 30 -0.2088993583E+03 -0.77208E-09 0.58808E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993583E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259783850E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596351264E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260651888E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009582387E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483881662E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454746808E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211598636E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9192702529E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803107349E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477113163E+00 + + orbital energies: + 0.6143224E+00 ( 16.717eV) + 0.5950497E+00 ( 16.192eV) + 0.5783360E+00 ( 15.737eV) + 0.5675013E+00 ( 15.443eV) + 0.5564323E+00 ( 15.141eV) + 0.5359114E+00 ( 14.583eV) + 0.5246452E+00 ( 14.276eV) + 0.5207811E+00 ( 14.171eV) + 0.4952883E+00 ( 13.478eV) + 0.4877042E+00 ( 13.271eV) + 0.4718477E+00 ( 12.840eV) + 0.4571187E+00 ( 12.439eV) + 0.4537629E+00 ( 12.348eV) + 0.4339778E+00 ( 11.809eV) + 0.4290539E+00 ( 11.675eV) + 0.4158103E+00 ( 11.315eV) + 0.4109161E+00 ( 11.182eV) + 0.3995146E+00 ( 10.871eV) + 0.3841230E+00 ( 10.453eV) + 0.3590013E+00 ( 9.769eV) + 0.3570442E+00 ( 9.716eV) + 0.3376166E+00 ( 9.187eV) + 0.3278771E+00 ( 8.922eV) + 0.3163620E+00 ( 8.609eV) + 0.2976380E+00 ( 8.099eV) + 0.2974778E+00 ( 8.095eV) + 0.2833054E+00 ( 7.709eV) + 0.2782257E+00 ( 7.571eV) + 0.2527614E+00 ( 6.878eV) + 0.2271030E+00 ( 6.180eV) + 0.2056692E+00 ( 5.597eV) + 0.2020737E+00 ( 5.499eV) + 0.1884368E+00 ( 5.128eV) + 0.1727478E+00 ( 4.701eV) + 0.1588652E+00 ( 4.323eV) + 0.1358986E+00 ( 3.698eV) + -0.7312739E-01 ( -1.990eV) + -0.7759707E-01 ( -2.112eV) + -0.1292346E+00 ( -3.517eV) + -0.1513177E+00 ( -4.118eV) + -0.1521040E+00 ( -4.139eV) + -0.1760689E+00 ( -4.791eV) + -0.1819113E+00 ( -4.950eV) + -0.2468381E+00 ( -6.717eV) + -0.2516715E+00 ( -6.848eV) + -0.2813028E+00 ( -7.655eV) + -0.3035509E+00 ( -8.260eV) + -0.4065571E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993583E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304726E+01 + main loop : 0.846034E+01 + epilogue : 0.370989E-01 + total : 0.115447E+02 + cputime/step: 0.162699E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.651939E-01 0.125373E-02 + dot products : 0.170358E+01 0.327612E-01 + geodesic : 0.152667E+01 0.293591E-01 + ffm_dgemm : 0.281626E+00 0.541589E-02 + fmf_dgemm : 0.115608E+01 0.222324E-01 + m_diagonalize : 0.276291E-01 0.531330E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183323E+00 0.352544E-02 + local pseudopotentials : 0.593185E-03 0.114074E-04 + non-local pseudopotentials : 0.219408E+01 0.421938E-01 + hartree potentials : 0.820684E-02 0.157824E-03 + ion-ion interaction : 0.884859E+00 0.170165E-01 + structure factors : 0.713263E-01 0.137166E-02 + phase factors : 0.669956E-04 0.128838E-05 + masking and packing : 0.236418E+00 0.454649E-02 + queue fft : 0.237790E+01 0.457288E-01 + queue fft (serial) : 0.128057E+01 0.246264E-01 + queue fft (message passing): 0.896759E+00 0.172454E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:08 2011 <<< +warning: line search wanted E= -208.899473 found E= -208.894666 Backtracked to alpha= 0.00 + + -------- + Step 166 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06199054 5.24350437 3.33579865 + 2 Si 14.0000 4.11507273 5.44104395 7.50821413 + 3 Si 14.0000 1.09438078 9.73229121 4.38037980 + 4 Si 14.0000 4.08268249 0.95225711 6.46363298 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79877311 7.61456573 8.96655756 + 7 Mg 12.0000 4.37829016 3.06998260 1.87745521 + 8 O 8.0000 1.00137043 8.18754461 1.87170928 + 9 O 8.0000 4.17569284 2.49700371 8.97230350 + 10 O 8.0000 3.57168692 6.66275527 4.34367106 + 11 O 8.0000 1.60537635 4.02179305 6.50034172 + 12 O 8.0000 1.60408205 4.40199706 0.47327166 + 13 O 8.0000 3.57298122 6.28255126 10.37074112 + 14 O 8.0000 1.71956740 1.35487868 2.72403849 + 15 O 8.0000 3.45749587 9.32966964 8.11997428 + 16 O 8.0000 4.50927452 10.30182675 3.95872154 + 17 O 8.0000 0.66778875 0.38272157 6.88529123 + 18 O 8.0000 -0.01917094 7.30346108 5.85519226 + 19 O 8.0000 5.19623421 3.38108724 4.98882051 + 20 H 1.0000 4.44196453 7.11669615 2.64236012 + 21 H 1.0000 0.73509874 3.56785217 8.20165265 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.784 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:08 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.082 gamma= 92.784 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493398 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:54:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993583E+03 -0.30292E-09 0.28657E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993583E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259783857E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596351269E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260651883E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009582387E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483881654E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454746814E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211597407E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9192702538E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803107341E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477113151E+00 + + orbital energies: + 0.6143224E+00 ( 16.717eV) + 0.5950497E+00 ( 16.192eV) + 0.5783360E+00 ( 15.737eV) + 0.5675012E+00 ( 15.443eV) + 0.5564323E+00 ( 15.141eV) + 0.5359114E+00 ( 14.583eV) + 0.5246452E+00 ( 14.276eV) + 0.5207811E+00 ( 14.171eV) + 0.4952883E+00 ( 13.478eV) + 0.4877042E+00 ( 13.271eV) + 0.4718477E+00 ( 12.840eV) + 0.4571187E+00 ( 12.439eV) + 0.4537629E+00 ( 12.348eV) + 0.4339778E+00 ( 11.809eV) + 0.4290539E+00 ( 11.675eV) + 0.4158103E+00 ( 11.315eV) + 0.4109161E+00 ( 11.182eV) + 0.3995146E+00 ( 10.871eV) + 0.3841230E+00 ( 10.453eV) + 0.3590014E+00 ( 9.769eV) + 0.3570441E+00 ( 9.716eV) + 0.3376166E+00 ( 9.187eV) + 0.3278771E+00 ( 8.922eV) + 0.3163620E+00 ( 8.609eV) + 0.2976380E+00 ( 8.099eV) + 0.2974778E+00 ( 8.095eV) + 0.2833054E+00 ( 7.709eV) + 0.2782258E+00 ( 7.571eV) + 0.2527614E+00 ( 6.878eV) + 0.2271030E+00 ( 6.180eV) + 0.2056692E+00 ( 5.597eV) + 0.2020738E+00 ( 5.499eV) + 0.1884368E+00 ( 5.128eV) + 0.1727478E+00 ( 4.701eV) + 0.1588652E+00 ( 4.323eV) + 0.1358986E+00 ( 3.698eV) + -0.7312740E-01 ( -1.990eV) + -0.7759707E-01 ( -2.112eV) + -0.1292347E+00 ( -3.517eV) + -0.1513177E+00 ( -4.118eV) + -0.1521040E+00 ( -4.139eV) + -0.1760689E+00 ( -4.791eV) + -0.1819113E+00 ( -4.950eV) + -0.2468381E+00 ( -6.717eV) + -0.2516714E+00 ( -6.848eV) + -0.2813027E+00 ( -7.655eV) + -0.3035509E+00 ( -8.260eV) + -0.4065571E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993583E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00088 -0.00507 0.00970 ) + 2 Si ( -0.00088 0.00507 -0.00970 ) + 3 Si ( 0.00383 0.00648 -0.00643 ) + 4 Si ( -0.00383 -0.00648 0.00643 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00261 -0.00065 ) + 7 Mg ( 0.01103 -0.00261 0.00065 ) + 8 O ( 0.01097 -0.00064 0.00840 ) + 9 O ( -0.01097 0.00064 -0.00840 ) + 10 O ( 0.01450 0.00198 -0.00119 ) + 11 O ( -0.01450 -0.00198 0.00119 ) + 12 O ( 0.01031 -0.01607 -0.01145 ) + 13 O ( -0.01031 0.01607 0.01145 ) + 14 O ( 0.00275 -0.00317 0.02127 ) + 15 O ( -0.00275 0.00317 -0.02127 ) + 16 O ( -0.04237 -0.02055 0.02528 ) + 17 O ( 0.04237 0.02055 -0.02528 ) + 18 O ( 0.01147 0.00530 -0.01786 ) + 19 O ( -0.01147 -0.00530 0.01786 ) + 20 H ( 0.00327 0.01062 -0.00502 ) + 21 H ( -0.00327 -0.01062 0.00502 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102020E+00 + |F|/nion = 0.485810E-02 + max|Fatom|= 0.534488E-01 ( 2.748eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04745 0.03255 -0.03151 ) + ( 0.04764 0.02055 -0.02524 ) + ( -0.02652 -0.01991 0.07731 ) + =================================================== + |S| = 0.12128E+00 + pressure = 0.484E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04165 + dE/db = 0.02023 + dE/dc = 0.08072 + dE/dalpha = 0.26295 + dE/dbeta = 0.21559 + dE/dgamma = -0.32702 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223603E+00 + main loop : 0.557123E+01 + epilogue : 0.399299E-01 + total : 0.583476E+01 + cputime/step: 0.139281E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.327587E-01 0.818968E-02 + dot products : 0.351712E+00 0.879281E-01 + geodesic : 0.456166E-01 0.114042E-01 + ffm_dgemm : 0.141113E-01 0.352782E-02 + fmf_dgemm : 0.418742E-01 0.104685E-01 + m_diagonalize : 0.238895E-02 0.597239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141082E-01 0.352705E-02 + local pseudopotentials : 0.469494E-02 0.117373E-02 + non-local pseudopotentials : 0.581093E+00 0.145273E+00 + hartree potentials : 0.660419E-03 0.165105E-03 + ion-ion interaction : 0.123800E+01 0.309500E+00 + structure factors : 0.323279E-01 0.808197E-02 + phase factors : 0.679493E-04 0.169873E-04 + masking and packing : 0.452580E-01 0.113145E-01 + queue fft : 0.183291E+00 0.458228E-01 + queue fft (serial) : 0.988274E-01 0.247068E-01 + queue fft (message passing): 0.689368E-01 0.172342E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 166 -208.89935828 -1.1D-04 0.30663 0.10811 0.00016 0.00121 13558.0 + ok ok + + Limiting step in negative mode 1 eval=-3.6D-02 grad=-2.6D-02 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.35 + Restricting overall step due to uphill motion. alpha= 0.32 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971712652753 48.00000000000000 2.8287347247157868E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.536 -0.327 0.873 > + a2=< -0.083 10.950 0.042 > + a3=< -1.291 0.010 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.028 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.602 b= 10.951 c= 10.042 + alpha= 89.666 beta= 89.785 gamma= 93.239 + omega= 724.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62401848 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:54:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088888558E+03 -0.28006E-04 0.23846E-02 + 20 -0.2088889078E+03 -0.38625E-06 0.20456E-05 + 30 -0.2088889086E+03 -0.91734E-08 0.27372E-07 + 40 -0.2088889086E+03 -0.75498E-09 0.29769E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088889086E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2273450722E+02 ( 0.47364E+00/electron) + hartree energy : 0.4600402544E+02 ( 0.95842E+00/electron) + exc-corr energy : -0.5263625121E+02 ( -0.10966E+01/electron) + ion-ion energy : -0.2010530891E+03 ( -0.95740E+01/ion) + + kinetic (planewave) : 0.1485062239E+03 ( 0.30939E+01/electron) + V_local (planewave) : -0.1455000839E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4209733847E+01 ( -0.87703E-01/electron) + V_Coul (planewave) : 0.9200805089E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6806994989E+02 ( -0.14181E+01/electron) + Virial Coefficient : -0.8469120915E+00 + + orbital energies: + 0.6159051E+00 ( 16.760eV) + 0.5977954E+00 ( 16.267eV) + 0.5792297E+00 ( 15.762eV) + 0.5688872E+00 ( 15.480eV) + 0.5578642E+00 ( 15.180eV) + 0.5360479E+00 ( 14.587eV) + 0.5261792E+00 ( 14.318eV) + 0.5227115E+00 ( 14.224eV) + 0.4973038E+00 ( 13.532eV) + 0.4898988E+00 ( 13.331eV) + 0.4748936E+00 ( 12.923eV) + 0.4598317E+00 ( 12.513eV) + 0.4548150E+00 ( 12.376eV) + 0.4365865E+00 ( 11.880eV) + 0.4290163E+00 ( 11.674eV) + 0.4181918E+00 ( 11.380eV) + 0.4116635E+00 ( 11.202eV) + 0.4018611E+00 ( 10.935eV) + 0.3859647E+00 ( 10.503eV) + 0.3607365E+00 ( 9.816eV) + 0.3596862E+00 ( 9.788eV) + 0.3385680E+00 ( 9.213eV) + 0.3293527E+00 ( 8.962eV) + 0.3186677E+00 ( 8.671eV) + 0.2986745E+00 ( 8.127eV) + 0.2981951E+00 ( 8.114eV) + 0.2841722E+00 ( 7.733eV) + 0.2787589E+00 ( 7.585eV) + 0.2532556E+00 ( 6.891eV) + 0.2284124E+00 ( 6.215eV) + 0.2070313E+00 ( 5.634eV) + 0.2028429E+00 ( 5.520eV) + 0.1896590E+00 ( 5.161eV) + 0.1740894E+00 ( 4.737eV) + 0.1607543E+00 ( 4.374eV) + 0.1374128E+00 ( 3.739eV) + -0.7180124E-01 ( -1.954eV) + -0.7605762E-01 ( -2.070eV) + -0.1274000E+00 ( -3.467eV) + -0.1498260E+00 ( -4.077eV) + -0.1499977E+00 ( -4.082eV) + -0.1751492E+00 ( -4.766eV) + -0.1802436E+00 ( -4.905eV) + -0.2462320E+00 ( -6.700eV) + -0.2514520E+00 ( -6.842eV) + -0.2806314E+00 ( -7.636eV) + -0.3026978E+00 ( -8.237eV) + -0.4061744E+00 ( -11.053eV) + + Total PSPW energy : -0.2088889086E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307448E+01 + main loop : 0.124920E+02 + epilogue : 0.366449E-01 + total : 0.156031E+02 + cputime/step: 0.150506E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101665E+00 0.122487E-02 + dot products : 0.240416E+01 0.289657E-01 + geodesic : 0.221936E+01 0.267393E-01 + ffm_dgemm : 0.431587E+00 0.519984E-02 + fmf_dgemm : 0.177240E+01 0.213542E-01 + m_diagonalize : 0.427551E-01 0.515122E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292838E+00 0.352817E-02 + local pseudopotentials : 0.569105E-03 0.685669E-05 + non-local pseudopotentials : 0.320504E+01 0.386149E-01 + hartree potentials : 0.129144E-01 0.155595E-03 + ion-ion interaction : 0.118043E+01 0.142220E-01 + structure factors : 0.981126E-01 0.118208E-02 + phase factors : 0.600815E-04 0.723873E-06 + masking and packing : 0.370807E+00 0.446756E-02 + queue fft : 0.376584E+01 0.453716E-01 + queue fft (serial) : 0.205933E+01 0.248113E-01 + queue fft (message passing): 0.139788E+01 0.168419E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:29 2011 <<< + Line search: + step= 0.32 grad=-2.0D-02 hess= 1.7D-01 energy= -208.888909 mode=bracket + new step= 0.06 predicted energy= -208.899947 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.285 0.850 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.613 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.026 gamma= 92.869 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62475652 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:54:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088955134E+03 -0.18527E-04 0.16133E-02 + 20 -0.2088955482E+03 -0.26746E-06 0.13491E-05 + 30 -0.2088955488E+03 -0.64744E-08 0.19278E-07 + 40 -0.2088955488E+03 -0.70747E-09 0.18502E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088955488E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262389563E+02 ( 0.47133E+00/electron) + hartree energy : 0.4596931968E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5261171377E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009762740E+03 ( -0.95703E+01/ion) + + kinetic (planewave) : 0.1484061448E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1454738558E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4209169740E+01 ( -0.87691E-01/electron) + V_Coul (planewave) : 0.9193863936E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803786302E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8475541854E+00 + + orbital energies: + 0.6145692E+00 ( 16.723eV) + 0.5955720E+00 ( 16.206eV) + 0.5784159E+00 ( 15.740eV) + 0.5676771E+00 ( 15.447eV) + 0.5566673E+00 ( 15.148eV) + 0.5360964E+00 ( 14.588eV) + 0.5250427E+00 ( 14.287eV) + 0.5212056E+00 ( 14.183eV) + 0.4956460E+00 ( 13.487eV) + 0.4881081E+00 ( 13.282eV) + 0.4725387E+00 ( 12.859eV) + 0.4576859E+00 ( 12.454eV) + 0.4539683E+00 ( 12.353eV) + 0.4344626E+00 ( 11.822eV) + 0.4290950E+00 ( 11.676eV) + 0.4162368E+00 ( 11.326eV) + 0.4110402E+00 ( 11.185eV) + 0.3999906E+00 ( 10.884eV) + 0.3844366E+00 ( 10.461eV) + 0.3593532E+00 ( 9.779eV) + 0.3575526E+00 ( 9.730eV) + 0.3378843E+00 ( 9.194eV) + 0.3282056E+00 ( 8.931eV) + 0.3168108E+00 ( 8.621eV) + 0.2977539E+00 ( 8.102eV) + 0.2976330E+00 ( 8.099eV) + 0.2834413E+00 ( 7.713eV) + 0.2783147E+00 ( 7.573eV) + 0.2528126E+00 ( 6.879eV) + 0.2273728E+00 ( 6.187eV) + 0.2058134E+00 ( 5.601eV) + 0.2022386E+00 ( 5.503eV) + 0.1886633E+00 ( 5.134eV) + 0.1730782E+00 ( 4.710eV) + 0.1592048E+00 ( 4.332eV) + 0.1361955E+00 ( 3.706eV) + -0.7290328E-01 ( -1.984eV) + -0.7734321E-01 ( -2.105eV) + -0.1289010E+00 ( -3.508eV) + -0.1510515E+00 ( -4.110eV) + -0.1517322E+00 ( -4.129eV) + -0.1758985E+00 ( -4.786eV) + -0.1816017E+00 ( -4.942eV) + -0.2467174E+00 ( -6.714eV) + -0.2516242E+00 ( -6.847eV) + -0.2811931E+00 ( -7.652eV) + -0.3033905E+00 ( -8.256eV) + -0.4064794E+00 ( -11.061eV) + + Total PSPW energy : -0.2088955488E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306572E+01 + main loop : 0.131797E+02 + epilogue : 0.376699E-01 + total : 0.162831E+02 + cputime/step: 0.160728E+00 ( 82 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.997512E-01 0.121648E-02 + dot products : 0.268663E+01 0.327638E-01 + geodesic : 0.248449E+01 0.302987E-01 + ffm_dgemm : 0.426750E+00 0.520426E-02 + fmf_dgemm : 0.186715E+01 0.227701E-01 + m_diagonalize : 0.416563E-01 0.508003E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289287E+00 0.352789E-02 + local pseudopotentials : 0.595093E-03 0.725723E-05 + non-local pseudopotentials : 0.347999E+01 0.424389E-01 + hartree potentials : 0.126886E-01 0.154739E-03 + ion-ion interaction : 0.118160E+01 0.144098E-01 + structure factors : 0.102180E+00 0.124609E-02 + phase factors : 0.588894E-04 0.718163E-06 + masking and packing : 0.386041E+00 0.470782E-02 + queue fft : 0.379201E+01 0.462441E-01 + queue fft (serial) : 0.203174E+01 0.247774E-01 + queue fft (message passing): 0.144313E+01 0.175991E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995852632149 48.00000000000000 4.1473678507486511E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.846 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.068 gamma= 92.805 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488937 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:54:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088946252E+03 -0.71720E-06 0.48873E-04 + 20 -0.2088946265E+03 -0.10651E-07 0.55452E-07 + 30 -0.2088946265E+03 -0.70546E-09 0.62722E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088946265E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260494084E+02 ( 0.47094E+00/electron) + hartree energy : 0.4596152535E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260709903E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009627580E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483828205E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454638438E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4205271543E+01 ( -0.87610E-01/electron) + V_Coul (planewave) : 0.9192305070E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803181504E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476579650E+00 + + orbital energies: + 0.6143083E+00 ( 16.716eV) + 0.5951095E+00 ( 16.194eV) + 0.5783382E+00 ( 15.738eV) + 0.5676083E+00 ( 15.446eV) + 0.5564928E+00 ( 15.143eV) + 0.5361729E+00 ( 14.590eV) + 0.5248926E+00 ( 14.283eV) + 0.5209293E+00 ( 14.175eV) + 0.4953993E+00 ( 13.481eV) + 0.4877201E+00 ( 13.272eV) + 0.4720723E+00 ( 12.846eV) + 0.4572997E+00 ( 12.444eV) + 0.4538250E+00 ( 12.349eV) + 0.4341388E+00 ( 11.814eV) + 0.4290689E+00 ( 11.676eV) + 0.4159243E+00 ( 11.318eV) + 0.4109330E+00 ( 11.182eV) + 0.3996266E+00 ( 10.874eV) + 0.3842023E+00 ( 10.455eV) + 0.3591682E+00 ( 9.774eV) + 0.3572022E+00 ( 9.720eV) + 0.3377772E+00 ( 9.191eV) + 0.3278653E+00 ( 8.922eV) + 0.3165021E+00 ( 8.613eV) + 0.2977254E+00 ( 8.102eV) + 0.2975190E+00 ( 8.096eV) + 0.2833452E+00 ( 7.710eV) + 0.2782645E+00 ( 7.572eV) + 0.2527482E+00 ( 6.878eV) + 0.2272066E+00 ( 6.183eV) + 0.2057008E+00 ( 5.597eV) + 0.2021735E+00 ( 5.501eV) + 0.1884549E+00 ( 5.128eV) + 0.1728858E+00 ( 4.704eV) + 0.1589118E+00 ( 4.324eV) + 0.1359717E+00 ( 3.700eV) + -0.7308714E-01 ( -1.989eV) + -0.7755243E-01 ( -2.110eV) + -0.1291726E+00 ( -3.515eV) + -0.1512880E+00 ( -4.117eV) + -0.1520511E+00 ( -4.138eV) + -0.1760682E+00 ( -4.791eV) + -0.1818703E+00 ( -4.949eV) + -0.2468301E+00 ( -6.717eV) + -0.2516782E+00 ( -6.849eV) + -0.2812944E+00 ( -7.654eV) + -0.3035480E+00 ( -8.260eV) + -0.4065736E+00 ( -11.064eV) + + Total PSPW energy : -0.2088946265E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306232E+01 + main loop : 0.986486E+01 + epilogue : 0.371149E-01 + total : 0.129643E+02 + cputime/step: 0.159111E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.766361E-01 0.123607E-02 + dot products : 0.196046E+01 0.316203E-01 + geodesic : 0.171482E+01 0.276584E-01 + ffm_dgemm : 0.329455E+00 0.531380E-02 + fmf_dgemm : 0.143298E+01 0.231126E-01 + m_diagonalize : 0.320804E-01 0.517426E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218412E+00 0.352278E-02 + local pseudopotentials : 0.604153E-03 0.974440E-05 + non-local pseudopotentials : 0.265407E+01 0.428075E-01 + hartree potentials : 0.972414E-02 0.156841E-03 + ion-ion interaction : 0.884989E+00 0.142740E-01 + structure factors : 0.776021E-01 0.125165E-02 + phase factors : 0.619888E-04 0.999820E-06 + masking and packing : 0.291249E+00 0.469757E-02 + queue fft : 0.286272E+01 0.461730E-01 + queue fft (serial) : 0.153341E+01 0.247324E-01 + queue fft (message passing): 0.108967E+01 0.175753E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.763 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497876 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:55:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067210E+03 -0.71466E-06 0.38826E-04 + 20 -0.2089067223E+03 -0.80605E-08 0.32525E-07 + 30 -0.2089067223E+03 -0.79341E-09 0.41658E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:55:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067223E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258983998E+02 ( 0.47062E+00/electron) + hartree energy : 0.4596741816E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260646181E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009537125E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483986311E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454926534E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219943984E+01 ( -0.87915E-01/electron) + V_Coul (planewave) : 0.9193483633E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803103012E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477759545E+00 + + orbital energies: + 0.6142111E+00 ( 16.714eV) + 0.5948650E+00 ( 16.187eV) + 0.5783833E+00 ( 15.739eV) + 0.5674176E+00 ( 15.440eV) + 0.5562261E+00 ( 15.136eV) + 0.5354263E+00 ( 14.570eV) + 0.5244304E+00 ( 14.271eV) + 0.5206251E+00 ( 14.167eV) + 0.4951674E+00 ( 13.474eV) + 0.4877283E+00 ( 13.272eV) + 0.4718242E+00 ( 12.839eV) + 0.4570128E+00 ( 12.436eV) + 0.4536801E+00 ( 12.345eV) + 0.4338181E+00 ( 11.805eV) + 0.4291552E+00 ( 11.678eV) + 0.4156226E+00 ( 11.310eV) + 0.4108042E+00 ( 11.179eV) + 0.3994481E+00 ( 10.870eV) + 0.3840487E+00 ( 10.451eV) + 0.3588807E+00 ( 9.766eV) + 0.3569096E+00 ( 9.712eV) + 0.3374922E+00 ( 9.184eV) + 0.3278465E+00 ( 8.921eV) + 0.3161630E+00 ( 8.603eV) + 0.2974056E+00 ( 8.093eV) + 0.2974019E+00 ( 8.093eV) + 0.2831793E+00 ( 7.706eV) + 0.2782603E+00 ( 7.572eV) + 0.2528051E+00 ( 6.879eV) + 0.2270357E+00 ( 6.178eV) + 0.2056243E+00 ( 5.595eV) + 0.2019589E+00 ( 5.496eV) + 0.1883089E+00 ( 5.124eV) + 0.1726797E+00 ( 4.699eV) + 0.1586962E+00 ( 4.318eV) + 0.1357642E+00 ( 3.694eV) + -0.7313242E-01 ( -1.990eV) + -0.7760307E-01 ( -2.112eV) + -0.1292646E+00 ( -3.517eV) + -0.1513277E+00 ( -4.118eV) + -0.1521395E+00 ( -4.140eV) + -0.1760904E+00 ( -4.792eV) + -0.1819616E+00 ( -4.951eV) + -0.2468148E+00 ( -6.716eV) + -0.2516234E+00 ( -6.847eV) + -0.2812939E+00 ( -7.654eV) + -0.3035738E+00 ( -8.261eV) + -0.4065614E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304982E+01 + main loop : 0.924932E+01 + epilogue : 0.379219E-01 + total : 0.123371E+02 + cputime/step: 0.159471E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.719581E-01 0.124066E-02 + dot products : 0.189994E+01 0.327576E-01 + geodesic : 0.168734E+01 0.290922E-01 + ffm_dgemm : 0.314104E+00 0.541559E-02 + fmf_dgemm : 0.127110E+01 0.219156E-01 + m_diagonalize : 0.307510E-01 0.530189E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204569E+00 0.352705E-02 + local pseudopotentials : 0.581026E-03 0.100177E-04 + non-local pseudopotentials : 0.239086E+01 0.412218E-01 + hartree potentials : 0.935340E-02 0.161266E-03 + ion-ion interaction : 0.884971E+00 0.152581E-01 + structure factors : 0.747993E-01 0.128964E-02 + phase factors : 0.591278E-04 0.101944E-05 + masking and packing : 0.263645E+00 0.454560E-02 + queue fft : 0.264109E+01 0.455360E-01 + queue fft (serial) : 0.143112E+01 0.246746E-01 + queue fft (message passing): 0.982029E+00 0.169315E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:55:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:55:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995903461046 47.99999999999999 4.0965389544567188E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.268 0.840 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.123 gamma= 92.720 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62506880 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:55:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003179E+03 -0.33837E-06 0.25403E-04 + 20 -0.2089003185E+03 -0.49327E-08 0.23797E-07 + 30 -0.2089003185E+03 -0.92432E-09 0.15354E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:55:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003185E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257737541E+02 ( 0.47036E+00/electron) + hartree energy : 0.4595625716E+02 ( 0.95742E+00/electron) + exc-corr energy : -0.5260221275E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009446389E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483685837E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454692726E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4209035181E+01 ( -0.87688E-01/electron) + V_Coul (planewave) : 0.9191251432E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802541488E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478291371E+00 + + orbital energies: + 0.6141584E+00 ( 16.712eV) + 0.5945789E+00 ( 16.179eV) + 0.5784435E+00 ( 15.740eV) + 0.5674413E+00 ( 15.441eV) + 0.5561114E+00 ( 15.133eV) + 0.5353563E+00 ( 14.568eV) + 0.5243548E+00 ( 14.269eV) + 0.5204405E+00 ( 14.162eV) + 0.4951301E+00 ( 13.473eV) + 0.4875806E+00 ( 13.268eV) + 0.4716429E+00 ( 12.834eV) + 0.4567976E+00 ( 12.430eV) + 0.4536690E+00 ( 12.345eV) + 0.4336529E+00 ( 11.800eV) + 0.4291505E+00 ( 11.678eV) + 0.4153793E+00 ( 11.303eV) + 0.4107032E+00 ( 11.176eV) + 0.3992835E+00 ( 10.865eV) + 0.3838622E+00 ( 10.446eV) + 0.3587292E+00 ( 9.762eV) + 0.3566519E+00 ( 9.705eV) + 0.3374334E+00 ( 9.182eV) + 0.3277403E+00 ( 8.918eV) + 0.3159085E+00 ( 8.596eV) + 0.2973637E+00 ( 8.092eV) + 0.2973209E+00 ( 8.091eV) + 0.2830665E+00 ( 7.703eV) + 0.2782068E+00 ( 7.570eV) + 0.2527455E+00 ( 6.878eV) + 0.2270791E+00 ( 6.179eV) + 0.2055418E+00 ( 5.593eV) + 0.2018840E+00 ( 5.494eV) + 0.1881748E+00 ( 5.121eV) + 0.1725281E+00 ( 4.695eV) + 0.1584525E+00 ( 4.312eV) + 0.1355869E+00 ( 3.690eV) + -0.7333433E-01 ( -1.996eV) + -0.7781667E-01 ( -2.118eV) + -0.1294833E+00 ( -3.523eV) + -0.1515446E+00 ( -4.124eV) + -0.1524164E+00 ( -4.147eV) + -0.1762336E+00 ( -4.796eV) + -0.1821737E+00 ( -4.957eV) + -0.2469537E+00 ( -6.720eV) + -0.2517233E+00 ( -6.850eV) + -0.2814172E+00 ( -7.658eV) + -0.3037080E+00 ( -8.264eV) + -0.4066583E+00 ( -11.066eV) + + Total PSPW energy : -0.2089003185E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306245E+01 + main loop : 0.891828E+01 + epilogue : 0.390911E-01 + total : 0.120198E+02 + cputime/step: 0.156461E+00 ( 57 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.707958E-01 0.124203E-02 + dot products : 0.175983E+01 0.308742E-01 + geodesic : 0.147213E+01 0.258268E-01 + ffm_dgemm : 0.292128E+00 0.512505E-02 + fmf_dgemm : 0.121963E+01 0.213970E-01 + m_diagonalize : 0.287127E-01 0.503732E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201354E+00 0.353252E-02 + local pseudopotentials : 0.591040E-03 0.103691E-04 + non-local pseudopotentials : 0.237166E+01 0.416080E-01 + hartree potentials : 0.859761E-02 0.150835E-03 + ion-ion interaction : 0.885346E+00 0.155324E-01 + structure factors : 0.738535E-01 0.129568E-02 + phase factors : 0.708103E-04 0.124229E-05 + masking and packing : 0.264949E+00 0.464823E-02 + queue fft : 0.262041E+01 0.459720E-01 + queue fft (serial) : 0.141256E+01 0.247817E-01 + queue fft (message passing): 0.989100E+00 0.173526E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:55:23 2011 <<< +warning: line search wanted E= -208.899947 found E= -208.895549 Flipped sign to alpha=-0.01 + + -------- + Step 167 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208478 5.24423464 3.33522678 + 2 Si 14.0000 4.11572472 5.44268877 7.50737927 + 3 Si 14.0000 1.09442963 9.73296628 4.38005808 + 4 Si 14.0000 4.08337987 0.95395714 6.46254797 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79895224 7.61527972 8.96614454 + 7 Mg 12.0000 4.37885726 3.07164369 1.87646150 + 8 O 8.0000 1.00149863 8.18828950 1.87134224 + 9 O 8.0000 4.17631087 2.49863392 8.97126380 + 10 O 8.0000 3.57216598 6.66428335 4.34293196 + 11 O 8.0000 1.60564352 4.02264007 6.49967408 + 12 O 8.0000 1.60408776 4.40263557 0.47287253 + 13 O 8.0000 3.57372175 6.28428785 10.36973352 + 14 O 8.0000 1.71989589 1.35540435 2.72341024 + 15 O 8.0000 3.45791361 9.33151907 8.11919580 + 16 O 8.0000 4.51029264 10.30392101 3.95756847 + 17 O 8.0000 0.66751686 0.38300241 6.88503757 + 18 O 8.0000 -0.01937012 7.30363737 5.85523285 + 19 O 8.0000 5.19717962 3.38328605 4.98737320 + 20 H 1.0000 4.44309447 7.11861391 2.64209895 + 21 H 1.0000 0.73471503 3.56830951 8.20050710 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.763 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:55:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.273 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.763 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497876 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:55:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089067216E+03 -0.40451E-06 0.25993E-04 + 20 -0.2089067223E+03 -0.53545E-08 0.28179E-07 + 30 -0.2089067223E+03 -0.67072E-09 0.20962E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:55:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089067223E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258983960E+02 ( 0.47062E+00/electron) + hartree energy : 0.4596741753E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260646222E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009537125E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483986305E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454926583E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219937350E+01 ( -0.87915E-01/electron) + V_Coul (planewave) : 0.9193483507E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803103028E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477759564E+00 + + orbital energies: + 0.6142112E+00 ( 16.714eV) + 0.5948648E+00 ( 16.187eV) + 0.5783831E+00 ( 15.739eV) + 0.5674177E+00 ( 15.440eV) + 0.5562263E+00 ( 15.136eV) + 0.5354262E+00 ( 14.570eV) + 0.5244305E+00 ( 14.271eV) + 0.5206250E+00 ( 14.167eV) + 0.4951675E+00 ( 13.474eV) + 0.4877284E+00 ( 13.272eV) + 0.4718244E+00 ( 12.839eV) + 0.4570129E+00 ( 12.436eV) + 0.4536798E+00 ( 12.345eV) + 0.4338181E+00 ( 11.805eV) + 0.4291552E+00 ( 11.678eV) + 0.4156222E+00 ( 11.310eV) + 0.4108041E+00 ( 11.179eV) + 0.3994479E+00 ( 10.870eV) + 0.3840485E+00 ( 10.451eV) + 0.3588810E+00 ( 9.766eV) + 0.3569094E+00 ( 9.712eV) + 0.3374922E+00 ( 9.184eV) + 0.3278466E+00 ( 8.921eV) + 0.3161627E+00 ( 8.603eV) + 0.2974056E+00 ( 8.093eV) + 0.2974017E+00 ( 8.093eV) + 0.2831796E+00 ( 7.706eV) + 0.2782602E+00 ( 7.572eV) + 0.2528050E+00 ( 6.879eV) + 0.2270357E+00 ( 6.178eV) + 0.2056244E+00 ( 5.595eV) + 0.2019587E+00 ( 5.496eV) + 0.1883090E+00 ( 5.124eV) + 0.1726801E+00 ( 4.699eV) + 0.1586965E+00 ( 4.318eV) + 0.1357645E+00 ( 3.694eV) + -0.7313258E-01 ( -1.990eV) + -0.7760320E-01 ( -2.112eV) + -0.1292647E+00 ( -3.518eV) + -0.1513280E+00 ( -4.118eV) + -0.1521399E+00 ( -4.140eV) + -0.1760900E+00 ( -4.792eV) + -0.1819614E+00 ( -4.951eV) + -0.2468150E+00 ( -6.716eV) + -0.2516233E+00 ( -6.847eV) + -0.2812940E+00 ( -7.654eV) + -0.3035738E+00 ( -8.261eV) + -0.4065610E+00 ( -11.063eV) + + Total PSPW energy : -0.2089067223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00079 -0.00521 0.00989 ) + 2 Si ( -0.00079 0.00521 -0.00989 ) + 3 Si ( 0.00231 0.00561 -0.00569 ) + 4 Si ( -0.00231 -0.00561 0.00569 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01084 0.00279 -0.00060 ) + 7 Mg ( 0.01084 -0.00279 0.00060 ) + 8 O ( 0.01652 0.00238 0.00565 ) + 9 O ( -0.01652 -0.00238 -0.00565 ) + 10 O ( 0.00767 -0.00156 0.00206 ) + 11 O ( -0.00767 0.00156 -0.00206 ) + 12 O ( 0.00222 -0.02072 -0.00751 ) + 13 O ( -0.00222 0.02072 0.00751 ) + 14 O ( 0.00331 -0.00249 0.02105 ) + 15 O ( -0.00331 0.00249 -0.02105 ) + 16 O ( -0.04085 -0.02001 0.02463 ) + 17 O ( 0.04085 0.02001 -0.02463 ) + 18 O ( 0.00825 0.00343 -0.01651 ) + 19 O ( -0.00825 -0.00343 0.01651 ) + 20 H ( 0.00352 0.01082 -0.00525 ) + 21 H ( -0.00352 -0.01082 0.00525 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.983091E-01 + |F|/nion = 0.468138E-02 + max|Fatom|= 0.517259E-01 ( 2.660eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04727 0.03245 -0.03115 ) + ( 0.04756 0.02086 -0.02487 ) + ( -0.02590 -0.01956 0.07776 ) + =================================================== + |S| = 0.12112E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04158 + dE/db = 0.02054 + dE/dc = 0.08111 + dE/dalpha = 0.25893 + dE/dbeta = 0.21131 + dE/dgamma = -0.32637 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306306E+01 + main loop : 0.136380E+02 + epilogue : 0.369501E-01 + total : 0.167380E+02 + cputime/step: 0.239263E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.966017E-01 0.169477E-02 + dot products : 0.205262E+01 0.360108E-01 + geodesic : 0.163518E+01 0.286874E-01 + ffm_dgemm : 0.303815E+00 0.533009E-02 + fmf_dgemm : 0.122661E+01 0.215194E-01 + m_diagonalize : 0.297492E-01 0.521915E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201241E+00 0.353054E-02 + local pseudopotentials : 0.430012E-02 0.754407E-04 + non-local pseudopotentials : 0.265727E+01 0.466188E-01 + hartree potentials : 0.890684E-02 0.156260E-03 + ion-ion interaction : 0.183022E+01 0.321091E-01 + structure factors : 0.900621E-01 0.158004E-02 + phase factors : 0.672340E-04 0.117954E-05 + masking and packing : 0.275042E+00 0.482530E-02 + queue fft : 0.259252E+01 0.454827E-01 + queue fft (serial) : 0.141180E+01 0.247684E-01 + queue fft (message passing): 0.961600E+00 0.168702E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:55:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 167 -208.90672233 -7.4D-03 0.29820 0.10520 0.00034 0.00239 13644.0 + ok + + Forcing step in negative mode 1 eval=-2.7D+03 grad= 5.9D-02 step=-9.0D-03 + Limiting step in negative mode 2 eval=-6.8D-02 grad=-2.6D-02 step= 9.0D-02 + Restricting large step in mode 3 eval= 1.6D-01 step=-3.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.23 + Restricting overall step due to uphill motion. alpha= 0.21 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:55:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970768211132 48.00000000000000 2.9231788867889463E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.539 -0.336 0.862 > + a2=< -0.083 10.952 0.042 > + a3=< -1.293 0.009 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.029 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.604 b= 10.952 c= 10.043 + alpha= 89.678 beta= 89.891 gamma= 93.316 + omega= 725.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62420057 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:55:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088881639E+03 -0.29125E-04 0.23584E-02 + 20 -0.2088882174E+03 -0.38902E-06 0.21830E-05 + 30 -0.2088882182E+03 -0.85082E-08 0.27019E-07 + 40 -0.2088882182E+03 -0.69782E-09 0.22474E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:55:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088882182E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2271099082E+02 ( 0.47315E+00/electron) + hartree energy : 0.4600581362E+02 ( 0.95845E+00/electron) + exc-corr energy : -0.5263345099E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2010262822E+03 ( -0.95727E+01/ion) + + kinetic (planewave) : 0.1484935127E+03 ( 0.30936E+01/electron) + V_local (planewave) : -0.1455184842E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4209327091E+01 ( -0.87694E-01/electron) + V_Coul (planewave) : 0.9201162724E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6806633777E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8470573535E+00 + + orbital energies: + 0.6157762E+00 ( 16.756eV) + 0.5979468E+00 ( 16.271eV) + 0.5787024E+00 ( 15.747eV) + 0.5687842E+00 ( 15.478eV) + 0.5579097E+00 ( 15.182eV) + 0.5362436E+00 ( 14.592eV) + 0.5259514E+00 ( 14.312eV) + 0.5225405E+00 ( 14.219eV) + 0.4972533E+00 ( 13.531eV) + 0.4898501E+00 ( 13.330eV) + 0.4742794E+00 ( 12.906eV) + 0.4593630E+00 ( 12.500eV) + 0.4542995E+00 ( 12.362eV) + 0.4358924E+00 ( 11.861eV) + 0.4288591E+00 ( 11.670eV) + 0.4181605E+00 ( 11.379eV) + 0.4113843E+00 ( 11.194eV) + 0.4012993E+00 ( 10.920eV) + 0.3854413E+00 ( 10.488eV) + 0.3605812E+00 ( 9.812eV) + 0.3594167E+00 ( 9.780eV) + 0.3384718E+00 ( 9.210eV) + 0.3294504E+00 ( 8.965eV) + 0.3180853E+00 ( 8.656eV) + 0.2983384E+00 ( 8.118eV) + 0.2978696E+00 ( 8.106eV) + 0.2841764E+00 ( 7.733eV) + 0.2784779E+00 ( 7.578eV) + 0.2529819E+00 ( 6.884eV) + 0.2282659E+00 ( 6.211eV) + 0.2063839E+00 ( 5.616eV) + 0.2028193E+00 ( 5.519eV) + 0.1892255E+00 ( 5.149eV) + 0.1738352E+00 ( 4.730eV) + 0.1606288E+00 ( 4.371eV) + 0.1370546E+00 ( 3.729eV) + -0.7206817E-01 ( -1.961eV) + -0.7657132E-01 ( -2.084eV) + -0.1273356E+00 ( -3.465eV) + -0.1502466E+00 ( -4.088eV) + -0.1504915E+00 ( -4.095eV) + -0.1753691E+00 ( -4.772eV) + -0.1804398E+00 ( -4.910eV) + -0.2465258E+00 ( -6.708eV) + -0.2515126E+00 ( -6.844eV) + -0.2806375E+00 ( -7.637eV) + -0.3031527E+00 ( -8.249eV) + -0.4061538E+00 ( -11.052eV) + + Total PSPW energy : -0.2088882182E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305992E+01 + main loop : 0.132519E+02 + epilogue : 0.374620E-01 + total : 0.163493E+02 + cputime/step: 0.159661E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100949E+00 0.121625E-02 + dot products : 0.265858E+01 0.320311E-01 + geodesic : 0.235930E+01 0.284253E-01 + ffm_dgemm : 0.435757E+00 0.525009E-02 + fmf_dgemm : 0.190644E+01 0.229691E-01 + m_diagonalize : 0.425825E-01 0.513042E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292355E+00 0.352235E-02 + local pseudopotentials : 0.578880E-03 0.697446E-05 + non-local pseudopotentials : 0.359591E+01 0.433242E-01 + hartree potentials : 0.127153E-01 0.153197E-03 + ion-ion interaction : 0.118011E+01 0.142182E-01 + structure factors : 0.104218E+00 0.125564E-02 + phase factors : 0.720024E-04 0.867499E-06 + masking and packing : 0.377255E+00 0.454524E-02 + queue fft : 0.384524E+01 0.463282E-01 + queue fft (serial) : 0.205934E+01 0.248114E-01 + queue fft (message passing): 0.145778E+01 0.175637E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:55:56 2011 <<< + Line search: + step= 0.21 grad=-2.7D-02 hess= 5.5D-01 energy= -208.888218 mode=bracket + new step= 0.02 predicted energy= -208.907049 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:55:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.280 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.072 gamma= 92.827 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488324 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:55:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088963934E+03 -0.22280E-04 0.18934E-02 + 20 -0.2088964355E+03 -0.32394E-06 0.17297E-05 + 30 -0.2088964361E+03 -0.71006E-08 0.23087E-07 + 40 -0.2088964361E+03 -0.79281E-09 0.17392E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964361E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260581452E+02 ( 0.47095E+00/electron) + hartree energy : 0.4596492861E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260808466E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009623575E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483916760E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454728398E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4209758682E+01 ( -0.87703E-01/electron) + V_Coul (planewave) : 0.9192985723E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803312015E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476611685E+00 + + orbital energies: + 0.6143429E+00 ( 16.717eV) + 0.5952188E+00 ( 16.197eV) + 0.5782930E+00 ( 15.736eV) + 0.5673892E+00 ( 15.440eV) + 0.5565155E+00 ( 15.144eV) + 0.5361567E+00 ( 14.590eV) + 0.5248830E+00 ( 14.283eV) + 0.5209747E+00 ( 14.177eV) + 0.4954325E+00 ( 13.482eV) + 0.4877968E+00 ( 13.274eV) + 0.4720857E+00 ( 12.846eV) + 0.4573378E+00 ( 12.445eV) + 0.4538034E+00 ( 12.349eV) + 0.4341324E+00 ( 11.813eV) + 0.4290596E+00 ( 11.675eV) + 0.4160124E+00 ( 11.320eV) + 0.4109479E+00 ( 11.183eV) + 0.3996596E+00 ( 10.875eV) + 0.3841782E+00 ( 10.454eV) + 0.3591859E+00 ( 9.774eV) + 0.3572445E+00 ( 9.721eV) + 0.3377806E+00 ( 9.192eV) + 0.3279251E+00 ( 8.923eV) + 0.3165021E+00 ( 8.613eV) + 0.2976890E+00 ( 8.101eV) + 0.2974833E+00 ( 8.095eV) + 0.2833566E+00 ( 7.711eV) + 0.2782353E+00 ( 7.571eV) + 0.2527461E+00 ( 6.878eV) + 0.2272233E+00 ( 6.183eV) + 0.2055828E+00 ( 5.594eV) + 0.2021705E+00 ( 5.501eV) + 0.1884614E+00 ( 5.128eV) + 0.1728834E+00 ( 4.704eV) + 0.1589549E+00 ( 4.325eV) + 0.1359780E+00 ( 3.700eV) + -0.7304404E-01 ( -1.988eV) + -0.7755405E-01 ( -2.110eV) + -0.1290809E+00 ( -3.512eV) + -0.1512674E+00 ( -4.116eV) + -0.1520292E+00 ( -4.137eV) + -0.1760442E+00 ( -4.790eV) + -0.1818355E+00 ( -4.948eV) + -0.2468078E+00 ( -6.716eV) + -0.2516631E+00 ( -6.848eV) + -0.2812752E+00 ( -7.654eV) + -0.3035649E+00 ( -8.260eV) + -0.4065494E+00 ( -11.063eV) + + Total PSPW energy : -0.2088964361E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304822E+01 + main loop : 0.125879E+02 + epilogue : 0.366549E-01 + total : 0.156728E+02 + cputime/step: 0.159341E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.964196E-01 0.122050E-02 + dot products : 0.258433E+01 0.327130E-01 + geodesic : 0.236417E+01 0.299262E-01 + ffm_dgemm : 0.425305E+00 0.538361E-02 + fmf_dgemm : 0.175894E+01 0.222651E-01 + m_diagonalize : 0.413353E-01 0.523232E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278842E+00 0.352965E-02 + local pseudopotentials : 0.586987E-03 0.743021E-05 + non-local pseudopotentials : 0.327363E+01 0.414384E-01 + hartree potentials : 0.120020E-01 0.151924E-03 + ion-ion interaction : 0.118055E+01 0.149437E-01 + structure factors : 0.994942E-01 0.125942E-02 + phase factors : 0.658035E-04 0.832956E-06 + masking and packing : 0.352762E+00 0.446534E-02 + queue fft : 0.360872E+01 0.456799E-01 + queue fft (serial) : 0.194955E+01 0.246778E-01 + queue fft (message passing): 0.135646E+01 0.171704E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995864782387 48.00000000000000 4.1352176133102603E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.090 gamma= 92.779 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495476 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992366E+03 -0.41226E-06 0.21952E-04 + 20 -0.2088992374E+03 -0.51262E-08 0.24200E-07 + 30 -0.2088992374E+03 -0.99423E-09 0.16265E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992374E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259490272E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596262468E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260589661E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009558787E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483850250E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454740640E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211047717E+01 ( -0.87730E-01/electron) + V_Coul (planewave) : 0.9192524935E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803025990E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477278774E+00 + + orbital energies: + 0.6142866E+00 ( 16.716eV) + 0.5950063E+00 ( 16.191eV) + 0.5783046E+00 ( 15.737eV) + 0.5674718E+00 ( 15.442eV) + 0.5564065E+00 ( 15.141eV) + 0.5359133E+00 ( 14.583eV) + 0.5246093E+00 ( 14.275eV) + 0.5207488E+00 ( 14.170eV) + 0.4952467E+00 ( 13.476eV) + 0.4876648E+00 ( 13.270eV) + 0.4717930E+00 ( 12.838eV) + 0.4570735E+00 ( 12.438eV) + 0.4537303E+00 ( 12.347eV) + 0.4339196E+00 ( 11.808eV) + 0.4290419E+00 ( 11.675eV) + 0.4157748E+00 ( 11.314eV) + 0.4109004E+00 ( 11.181eV) + 0.3994665E+00 ( 10.870eV) + 0.3840809E+00 ( 10.451eV) + 0.3589656E+00 ( 9.768eV) + 0.3569976E+00 ( 9.714eV) + 0.3375978E+00 ( 9.187eV) + 0.3278571E+00 ( 8.922eV) + 0.3163074E+00 ( 8.607eV) + 0.2976229E+00 ( 8.099eV) + 0.2974526E+00 ( 8.094eV) + 0.2832902E+00 ( 7.709eV) + 0.2782040E+00 ( 7.570eV) + 0.2527457E+00 ( 6.878eV) + 0.2270766E+00 ( 6.179eV) + 0.2056301E+00 ( 5.596eV) + 0.2020605E+00 ( 5.498eV) + 0.1884089E+00 ( 5.127eV) + 0.1727210E+00 ( 4.700eV) + 0.1588342E+00 ( 4.322eV) + 0.1358625E+00 ( 3.697eV) + -0.7315763E-01 ( -1.991eV) + -0.7764228E-01 ( -2.113eV) + -0.1292626E+00 ( -3.517eV) + -0.1513576E+00 ( -4.119eV) + -0.1521572E+00 ( -4.140eV) + -0.1760926E+00 ( -4.792eV) + -0.1819487E+00 ( -4.951eV) + -0.2468571E+00 ( -6.717eV) + -0.2516801E+00 ( -6.849eV) + -0.2813187E+00 ( -7.655eV) + -0.3035823E+00 ( -8.261eV) + -0.4065661E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992374E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307576E+01 + main loop : 0.860123E+01 + epilogue : 0.374801E-01 + total : 0.117145E+02 + cputime/step: 0.159282E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.663249E-01 0.122824E-02 + dot products : 0.169739E+01 0.314332E-01 + geodesic : 0.146129E+01 0.270609E-01 + ffm_dgemm : 0.294186E+00 0.544789E-02 + fmf_dgemm : 0.120535E+01 0.223213E-01 + m_diagonalize : 0.285289E-01 0.528313E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190533E+00 0.352839E-02 + local pseudopotentials : 0.594854E-03 0.110158E-04 + non-local pseudopotentials : 0.226155E+01 0.418805E-01 + hartree potentials : 0.831223E-02 0.153930E-03 + ion-ion interaction : 0.885299E+00 0.163944E-01 + structure factors : 0.725794E-01 0.134406E-02 + phase factors : 0.689030E-04 0.127598E-05 + masking and packing : 0.243873E+00 0.451616E-02 + queue fft : 0.246653E+01 0.456764E-01 + queue fft (serial) : 0.133252E+01 0.246763E-01 + queue fft (message passing): 0.926466E+00 0.171568E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.271 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.102 gamma= 92.747 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500284 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089065576E+03 -0.29273E-06 0.19510E-04 + 20 -0.2089065582E+03 -0.34472E-08 0.15765E-07 + 30 -0.2089065582E+03 -0.72325E-09 0.12055E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089065582E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258641463E+02 ( 0.47055E+00/electron) + hartree energy : 0.4596571129E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260554040E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009515428E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483940788E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454901183E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4219146812E+01 ( -0.87899E-01/electron) + V_Coul (planewave) : 0.9193142258E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6802982171E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477943675E+00 + + orbital energies: + 0.6141726E+00 ( 16.713eV) + 0.5947915E+00 ( 16.185eV) + 0.5783683E+00 ( 15.738eV) + 0.5673804E+00 ( 15.439eV) + 0.5561857E+00 ( 15.135eV) + 0.5354240E+00 ( 14.570eV) + 0.5243978E+00 ( 14.270eV) + 0.5205782E+00 ( 14.166eV) + 0.4951065E+00 ( 13.473eV) + 0.4876622E+00 ( 13.270eV) + 0.4717673E+00 ( 12.838eV) + 0.4569457E+00 ( 12.434eV) + 0.4536598E+00 ( 12.345eV) + 0.4337563E+00 ( 11.803eV) + 0.4291622E+00 ( 11.678eV) + 0.4155513E+00 ( 11.308eV) + 0.4107912E+00 ( 11.178eV) + 0.3993900E+00 ( 10.868eV) + 0.3840065E+00 ( 10.449eV) + 0.3588345E+00 ( 9.764eV) + 0.3568369E+00 ( 9.710eV) + 0.3374723E+00 ( 9.183eV) + 0.3278021E+00 ( 8.920eV) + 0.3161110E+00 ( 8.602eV) + 0.2973960E+00 ( 8.093eV) + 0.2973777E+00 ( 8.092eV) + 0.2831508E+00 ( 7.705eV) + 0.2782561E+00 ( 7.572eV) + 0.2527959E+00 ( 6.879eV) + 0.2270020E+00 ( 6.177eV) + 0.2055993E+00 ( 5.595eV) + 0.2019386E+00 ( 5.495eV) + 0.1882860E+00 ( 5.124eV) + 0.1726512E+00 ( 4.698eV) + 0.1586383E+00 ( 4.317eV) + 0.1357311E+00 ( 3.693eV) + -0.7317012E-01 ( -1.991eV) + -0.7763935E-01 ( -2.113eV) + -0.1293271E+00 ( -3.519eV) + -0.1513654E+00 ( -4.119eV) + -0.1521952E+00 ( -4.141eV) + -0.1761169E+00 ( -4.792eV) + -0.1820108E+00 ( -4.953eV) + -0.2468309E+00 ( -6.717eV) + -0.2516306E+00 ( -6.847eV) + -0.2813175E+00 ( -7.655eV) + -0.3035901E+00 ( -8.261eV) + -0.4065763E+00 ( -11.064eV) + + Total PSPW energy : -0.2089065582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306702E+01 + main loop : 0.857784E+01 + epilogue : 0.370431E-01 + total : 0.116819E+02 + cputime/step: 0.155961E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.684063E-01 0.124375E-02 + dot products : 0.169383E+01 0.307969E-01 + geodesic : 0.154460E+01 0.280836E-01 + ffm_dgemm : 0.287970E+00 0.523582E-02 + fmf_dgemm : 0.115994E+01 0.210898E-01 + m_diagonalize : 0.284014E-01 0.516389E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194266E+00 0.353211E-02 + local pseudopotentials : 0.605106E-03 0.110019E-04 + non-local pseudopotentials : 0.216498E+01 0.393633E-01 + hartree potentials : 0.856638E-02 0.155752E-03 + ion-ion interaction : 0.885615E+00 0.161021E-01 + structure factors : 0.705521E-01 0.128277E-02 + phase factors : 0.588894E-04 0.107072E-05 + masking and packing : 0.255218E+00 0.464032E-02 + queue fft : 0.248303E+01 0.451460E-01 + queue fft (serial) : 0.136017E+01 0.247303E-01 + queue fft (message passing): 0.916236E+00 0.166588E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995451936905 47.99999999999999 4.5480630951999501E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.090 gamma= 92.779 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495476 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992396E+03 -0.25169E-06 0.18359E-04 + 20 -0.2088992400E+03 -0.27295E-08 0.12203E-07 + 30 -0.2088992400E+03 -0.81992E-09 0.62058E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992400E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259493339E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596226970E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260587456E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009562594E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483849335E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454733147E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210994472E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9192453941E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803023027E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477275767E+00 + + orbital energies: + 0.6142879E+00 ( 16.716eV) + 0.5950000E+00 ( 16.191eV) + 0.5783061E+00 ( 15.737eV) + 0.5674683E+00 ( 15.442eV) + 0.5564031E+00 ( 15.141eV) + 0.5359142E+00 ( 14.583eV) + 0.5246099E+00 ( 14.275eV) + 0.5207538E+00 ( 14.171eV) + 0.4952450E+00 ( 13.476eV) + 0.4876638E+00 ( 13.270eV) + 0.4717973E+00 ( 12.838eV) + 0.4570679E+00 ( 12.438eV) + 0.4537292E+00 ( 12.347eV) + 0.4339232E+00 ( 11.808eV) + 0.4290433E+00 ( 11.675eV) + 0.4157716E+00 ( 11.314eV) + 0.4109002E+00 ( 11.181eV) + 0.3994681E+00 ( 10.870eV) + 0.3840803E+00 ( 10.451eV) + 0.3589676E+00 ( 9.768eV) + 0.3569931E+00 ( 9.714eV) + 0.3376009E+00 ( 9.187eV) + 0.3278555E+00 ( 8.921eV) + 0.3163069E+00 ( 8.607eV) + 0.2976234E+00 ( 8.099eV) + 0.2974524E+00 ( 8.094eV) + 0.2832934E+00 ( 7.709eV) + 0.2782096E+00 ( 7.571eV) + 0.2527469E+00 ( 6.878eV) + 0.2270774E+00 ( 6.179eV) + 0.2056310E+00 ( 5.596eV) + 0.2020608E+00 ( 5.498eV) + 0.1884109E+00 ( 5.127eV) + 0.1727265E+00 ( 4.700eV) + 0.1588268E+00 ( 4.322eV) + 0.1358637E+00 ( 3.697eV) + -0.7315843E-01 ( -1.991eV) + -0.7764011E-01 ( -2.113eV) + -0.1292673E+00 ( -3.518eV) + -0.1513605E+00 ( -4.119eV) + -0.1521560E+00 ( -4.140eV) + -0.1760898E+00 ( -4.792eV) + -0.1819446E+00 ( -4.951eV) + -0.2468566E+00 ( -6.717eV) + -0.2516789E+00 ( -6.849eV) + -0.2813195E+00 ( -7.655eV) + -0.3035762E+00 ( -8.261eV) + -0.4065655E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992400E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306101E+01 + main loop : 0.839114E+01 + epilogue : 0.374720E-01 + total : 0.114896E+02 + cputime/step: 0.161368E+00 ( 52 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.647507E-01 0.124521E-02 + dot products : 0.166378E+01 0.319958E-01 + geodesic : 0.140297E+01 0.269801E-01 + ffm_dgemm : 0.282672E+00 0.543600E-02 + fmf_dgemm : 0.115850E+01 0.222789E-01 + m_diagonalize : 0.276129E-01 0.531018E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183542E+00 0.352965E-02 + local pseudopotentials : 0.597000E-03 0.114808E-04 + non-local pseudopotentials : 0.222859E+01 0.428575E-01 + hartree potentials : 0.808430E-02 0.155467E-03 + ion-ion interaction : 0.885274E+00 0.170245E-01 + structure factors : 0.723252E-01 0.139087E-02 + phase factors : 0.700951E-04 0.134798E-05 + masking and packing : 0.237893E+00 0.457487E-02 + queue fft : 0.238939E+01 0.459499E-01 + queue fft (serial) : 0.128429E+01 0.246979E-01 + queue fft (message passing): 0.903205E+00 0.173693E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:46 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.090 gamma= 92.779 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495476 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992452E+03 -0.13602E-08 0.36315E-06 + 20 -0.2088992452E+03 -0.85330E-09 0.61289E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992452E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259498792E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596155372E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260583009E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009570203E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483847541E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454717979E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210904666E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192310744E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803017106E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477270252E+00 + + orbital energies: + 0.6142905E+00 ( 16.716eV) + 0.5949878E+00 ( 16.191eV) + 0.5783092E+00 ( 15.737eV) + 0.5674612E+00 ( 15.442eV) + 0.5563959E+00 ( 15.140eV) + 0.5359156E+00 ( 14.583eV) + 0.5246108E+00 ( 14.275eV) + 0.5207641E+00 ( 14.171eV) + 0.4952417E+00 ( 13.476eV) + 0.4876621E+00 ( 13.270eV) + 0.4718054E+00 ( 12.839eV) + 0.4570571E+00 ( 12.437eV) + 0.4537275E+00 ( 12.347eV) + 0.4339291E+00 ( 11.808eV) + 0.4290452E+00 ( 11.675eV) + 0.4157653E+00 ( 11.314eV) + 0.4109000E+00 ( 11.181eV) + 0.3994717E+00 ( 10.870eV) + 0.3840797E+00 ( 10.451eV) + 0.3589710E+00 ( 9.768eV) + 0.3569849E+00 ( 9.714eV) + 0.3376071E+00 ( 9.187eV) + 0.3278521E+00 ( 8.921eV) + 0.3163061E+00 ( 8.607eV) + 0.2976233E+00 ( 8.099eV) + 0.2974526E+00 ( 8.094eV) + 0.2832993E+00 ( 7.709eV) + 0.2782206E+00 ( 7.571eV) + 0.2527494E+00 ( 6.878eV) + 0.2270788E+00 ( 6.179eV) + 0.2056332E+00 ( 5.596eV) + 0.2020598E+00 ( 5.498eV) + 0.1884154E+00 ( 5.127eV) + 0.1727370E+00 ( 4.700eV) + 0.1588120E+00 ( 4.322eV) + 0.1358659E+00 ( 3.697eV) + -0.7315983E-01 ( -1.991eV) + -0.7763616E-01 ( -2.113eV) + -0.1292759E+00 ( -3.518eV) + -0.1513659E+00 ( -4.119eV) + -0.1521542E+00 ( -4.140eV) + -0.1760838E+00 ( -4.792eV) + -0.1819369E+00 ( -4.951eV) + -0.2468546E+00 ( -6.717eV) + -0.2516761E+00 ( -6.849eV) + -0.2813225E+00 ( -7.655eV) + -0.3035643E+00 ( -8.260eV) + -0.4065645E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224465E+00 + main loop : 0.448915E+01 + epilogue : 0.373800E-01 + total : 0.475100E+01 + cputime/step: 0.166265E+00 ( 27 evalulations, 11 linesearches) + + +Time spent doing total step + FFTs : 0.346398E-01 0.128296E-02 + dot products : 0.861940E+00 0.319237E-01 + geodesic : 0.706846E+00 0.261795E-01 + ffm_dgemm : 0.136412E+00 0.505230E-02 + fmf_dgemm : 0.554053E+00 0.205205E-01 + m_diagonalize : 0.133986E-01 0.496246E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.953100E-01 0.353000E-02 + local pseudopotentials : 0.610113E-03 0.225968E-04 + non-local pseudopotentials : 0.117240E+01 0.434222E-01 + hartree potentials : 0.401568E-02 0.148729E-03 + ion-ion interaction : 0.589904E+00 0.218483E-01 + structure factors : 0.427387E-01 0.158291E-02 + phase factors : 0.638962E-04 0.236653E-05 + masking and packing : 0.128754E+00 0.476866E-02 + queue fft : 0.123079E+01 0.455850E-01 + queue fft (serial) : 0.665703E+00 0.246557E-01 + queue fft (message passing): 0.461720E+00 0.171008E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:51 2011 <<< +warning: line search wanted E= -208.907049 found E= -208.896436 Giving up search, set alpha= 0.00 + + -------- + Step 168 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06204950 5.24398823 3.33534268 + 2 Si 14.0000 4.11554417 5.44202663 7.50755646 + 3 Si 14.0000 1.09440763 9.73272450 4.38011969 + 4 Si 14.0000 4.08318604 0.95329035 6.46277945 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79889894 7.61500438 8.96623054 + 7 Mg 12.0000 4.37869472 3.07101047 1.87666859 + 8 O 8.0000 1.00143748 8.18802331 1.87144493 + 9 O 8.0000 4.17615618 2.49799154 8.97145421 + 10 O 8.0000 3.57205274 6.66373733 4.34305555 + 11 O 8.0000 1.60554093 4.02227753 6.49984358 + 12 O 8.0000 1.60409847 4.40243768 0.47291768 + 13 O 8.0000 3.57349520 6.28357718 10.36998146 + 14 O 8.0000 1.71980823 1.35515654 2.72354121 + 15 O 8.0000 3.45778544 9.33085832 8.11935793 + 16 O 8.0000 4.51002985 10.30316138 3.95781589 + 17 O 8.0000 0.66756381 0.38285347 6.88508325 + 18 O 8.0000 -0.01932633 7.30356723 5.85521295 + 19 O 8.0000 5.19692000 3.38244763 4.98768619 + 20 H 1.0000 4.44281865 7.11790996 2.64216290 + 21 H 1.0000 0.73477502 3.56810489 8.20073624 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.274 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.093 gamma= 92.771 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.274 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.093 gamma= 92.771 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496675 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991499E+03 -0.58913E-08 0.81278E-06 + 20 -0.2088991499E+03 -0.63022E-09 0.25794E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991499E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259318781E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596176052E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260543329E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009547960E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483827253E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454727762E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210630211E+01 ( -0.87721E-01/electron) + V_Coul (planewave) : 0.9192352104E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802965213E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477370747E+00 + + orbital energies: + 0.6142671E+00 ( 16.715eV) + 0.5949700E+00 ( 16.190eV) + 0.5782969E+00 ( 15.736eV) + 0.5674535E+00 ( 15.441eV) + 0.5563862E+00 ( 15.140eV) + 0.5359122E+00 ( 14.583eV) + 0.5245929E+00 ( 14.275eV) + 0.5207248E+00 ( 14.170eV) + 0.4952161E+00 ( 13.476eV) + 0.4876314E+00 ( 13.269eV) + 0.4717646E+00 ( 12.837eV) + 0.4570402E+00 ( 12.437eV) + 0.4537201E+00 ( 12.346eV) + 0.4338886E+00 ( 11.807eV) + 0.4290454E+00 ( 11.675eV) + 0.4157392E+00 ( 11.313eV) + 0.4108939E+00 ( 11.181eV) + 0.3994374E+00 ( 10.869eV) + 0.3840598E+00 ( 10.451eV) + 0.3589426E+00 ( 9.767eV) + 0.3569612E+00 ( 9.713eV) + 0.3375877E+00 ( 9.186eV) + 0.3278349E+00 ( 8.921eV) + 0.3162815E+00 ( 8.607eV) + 0.2976198E+00 ( 8.099eV) + 0.2974388E+00 ( 8.094eV) + 0.2832759E+00 ( 7.708eV) + 0.2782019E+00 ( 7.570eV) + 0.2527412E+00 ( 6.877eV) + 0.2270597E+00 ( 6.179eV) + 0.2056176E+00 ( 5.595eV) + 0.2020503E+00 ( 5.498eV) + 0.1883976E+00 ( 5.127eV) + 0.1727070E+00 ( 4.700eV) + 0.1588054E+00 ( 4.321eV) + 0.1358461E+00 ( 3.697eV) + -0.7317662E-01 ( -1.991eV) + -0.7766089E-01 ( -2.113eV) + -0.1292939E+00 ( -3.518eV) + -0.1513766E+00 ( -4.119eV) + -0.1521853E+00 ( -4.141eV) + -0.1761058E+00 ( -4.792eV) + -0.1819733E+00 ( -4.952eV) + -0.2468648E+00 ( -6.718eV) + -0.2516837E+00 ( -6.849eV) + -0.2813307E+00 ( -7.655eV) + -0.3035905E+00 ( -8.261eV) + -0.4065735E+00 ( -11.064eV) + + Total PSPW energy : -0.2088991499E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00085 -0.00511 0.00980 ) + 2 Si ( -0.00085 0.00511 -0.00980 ) + 3 Si ( 0.00385 0.00645 -0.00634 ) + 4 Si ( -0.00385 -0.00645 0.00634 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01094 0.00268 -0.00060 ) + 7 Mg ( 0.01094 -0.00268 0.00060 ) + 8 O ( 0.01094 -0.00079 0.00834 ) + 9 O ( -0.01094 0.00079 -0.00834 ) + 10 O ( 0.01435 0.00202 -0.00115 ) + 11 O ( -0.01435 -0.00202 0.00115 ) + 12 O ( 0.01052 -0.01605 -0.01150 ) + 13 O ( -0.01052 0.01605 0.01150 ) + 14 O ( 0.00274 -0.00303 0.02135 ) + 15 O ( -0.00274 0.00303 -0.02135 ) + 16 O ( -0.04232 -0.02068 0.02532 ) + 17 O ( 0.04232 0.02068 -0.02532 ) + 18 O ( 0.01144 0.00536 -0.01802 ) + 19 O ( -0.01144 -0.00536 0.01802 ) + 20 H ( 0.00323 0.01061 -0.00502 ) + 21 H ( -0.00323 -0.01061 0.00502 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102108E+00 + |F|/nion = 0.486230E-02 + max|Fatom|= 0.534750E-01 ( 2.750eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04811 0.03291 -0.03179 ) + ( 0.04819 0.02071 -0.02534 ) + ( -0.02683 -0.01996 0.07742 ) + =================================================== + |S| = 0.12212E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04226 + dE/db = 0.02039 + dE/dc = 0.08087 + dE/dalpha = 0.26396 + dE/dbeta = 0.21818 + dE/dgamma = -0.33079 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304270E+01 + main loop : 0.104557E+02 + epilogue : 0.377860E-01 + total : 0.135361E+02 + cputime/step: 0.290435E+00 ( 36 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.708594E-01 0.196832E-02 + dot products : 0.143300E+01 0.398056E-01 + geodesic : 0.991315E+00 0.275365E-01 + ffm_dgemm : 0.183645E+00 0.510124E-02 + fmf_dgemm : 0.760077E+00 0.211132E-01 + m_diagonalize : 0.184174E-01 0.511593E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126987E+00 0.352741E-02 + local pseudopotentials : 0.445127E-02 0.123647E-03 + non-local pseudopotentials : 0.192368E+01 0.534355E-01 + hartree potentials : 0.569487E-02 0.158191E-03 + ion-ion interaction : 0.153366E+01 0.426018E-01 + structure factors : 0.648174E-01 0.180048E-02 + phase factors : 0.641346E-04 0.178152E-05 + masking and packing : 0.184417E+00 0.512269E-02 + queue fft : 0.165388E+01 0.459411E-01 + queue fft (serial) : 0.889772E+00 0.247159E-01 + queue fft (message passing): 0.624732E+00 0.173537E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:05 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 168 -208.89914988 7.6D-03 0.30690 0.10832 0.00012 0.00091 13729.2 + ok ok + + Forcing step in negative mode 1 eval=-5.3D+03 grad= 2.4D-01 step=-9.0D-03 + Limiting step in negative mode 2 eval=-2.1D-01 grad=-2.8D-02 step= 9.0D-02 + Restricting large step in mode 3 eval= 1.0D-01 step=-4.7D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.23 + Restricting overall step due to uphill motion. alpha= 0.11 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983509432473 48.00000000000001 1.6490567526972200E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.545 -0.308 0.853 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.607 b= 10.953 c= 10.043 + alpha= 89.689 beta= 89.985 gamma= 93.074 + omega= 725.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62437764 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088920353E+03 -0.88181E-05 0.68017E-03 + 20 -0.2088920515E+03 -0.12069E-06 0.66609E-06 + 30 -0.2088920518E+03 -0.26473E-08 0.82231E-08 + 40 -0.2088920518E+03 -0.74469E-09 0.40571E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088920518E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2267124096E+02 ( 0.47232E+00/electron) + hartree energy : 0.4598085968E+02 ( 0.95793E+00/electron) + exc-corr energy : -0.5262279152E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2010119705E+03 ( -0.95720E+01/ion) + + kinetic (planewave) : 0.1484511048E+03 ( 0.30927E+01/electron) + V_local (planewave) : -0.1454791981E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4210056166E+01 ( -0.87710E-01/electron) + V_Coul (planewave) : 0.9196171936E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6805232892E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8472814265E+00 + + orbital energies: + 0.6151940E+00 ( 16.740eV) + 0.5967534E+00 ( 16.239eV) + 0.5786039E+00 ( 15.745eV) + 0.5682324E+00 ( 15.463eV) + 0.5573904E+00 ( 15.167eV) + 0.5363229E+00 ( 14.594eV) + 0.5253716E+00 ( 14.296eV) + 0.5220079E+00 ( 14.205eV) + 0.4964193E+00 ( 13.508eV) + 0.4890496E+00 ( 13.308eV) + 0.4733413E+00 ( 12.880eV) + 0.4585747E+00 ( 12.479eV) + 0.4541523E+00 ( 12.358eV) + 0.4351260E+00 ( 11.840eV) + 0.4290705E+00 ( 11.676eV) + 0.4173230E+00 ( 11.356eV) + 0.4112904E+00 ( 11.192eV) + 0.4006228E+00 ( 10.902eV) + 0.3849301E+00 ( 10.475eV) + 0.3599403E+00 ( 9.795eV) + 0.3585184E+00 ( 9.756eV) + 0.3382067E+00 ( 9.203eV) + 0.3289672E+00 ( 8.952eV) + 0.3174882E+00 ( 8.639eV) + 0.2980884E+00 ( 8.111eV) + 0.2978111E+00 ( 8.104eV) + 0.2838511E+00 ( 7.724eV) + 0.2783895E+00 ( 7.575eV) + 0.2529682E+00 ( 6.884eV) + 0.2278846E+00 ( 6.201eV) + 0.2061016E+00 ( 5.608eV) + 0.2025736E+00 ( 5.512eV) + 0.1890035E+00 ( 5.143eV) + 0.1734882E+00 ( 4.721eV) + 0.1600576E+00 ( 4.355eV) + 0.1366230E+00 ( 3.718eV) + -0.7238156E-01 ( -1.970eV) + -0.7696707E-01 ( -2.094eV) + -0.1280504E+00 ( -3.484eV) + -0.1505517E+00 ( -4.097eV) + -0.1510834E+00 ( -4.111eV) + -0.1755535E+00 ( -4.777eV) + -0.1810186E+00 ( -4.926eV) + -0.2465376E+00 ( -6.709eV) + -0.2514933E+00 ( -6.844eV) + -0.2809395E+00 ( -7.645eV) + -0.3032738E+00 ( -8.253eV) + -0.4062668E+00 ( -11.055eV) + + Total PSPW energy : -0.2088920518E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306286E+01 + main loop : 0.121960E+02 + epilogue : 0.379479E-01 + total : 0.152968E+02 + cputime/step: 0.156359E+00 ( 78 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.949481E-01 0.121728E-02 + dot products : 0.249823E+01 0.320286E-01 + geodesic : 0.206456E+01 0.264687E-01 + ffm_dgemm : 0.403170E+00 0.516884E-02 + fmf_dgemm : 0.163465E+01 0.209571E-01 + m_diagonalize : 0.396166E-01 0.507905E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.276080E+00 0.353949E-02 + local pseudopotentials : 0.584841E-03 0.749796E-05 + non-local pseudopotentials : 0.325472E+01 0.417271E-01 + hartree potentials : 0.115786E-01 0.148443E-03 + ion-ion interaction : 0.118504E+01 0.151928E-01 + structure factors : 0.100510E+00 0.128859E-02 + phase factors : 0.681877E-04 0.874201E-06 + masking and packing : 0.350664E+00 0.449569E-02 + queue fft : 0.355956E+01 0.456354E-01 + queue fft (serial) : 0.192514E+01 0.246812E-01 + queue fft (message passing): 0.133135E+01 0.170686E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:20 2011 <<< + Line search: + step= 0.11 grad=-2.9D-02 hess= 7.9D-01 energy= -208.892052 mode=bracket + new step= 0.02 predicted energy= -208.899408 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.280 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.076 gamma= 92.819 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487189 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088963299E+03 -0.61440E-05 0.49996E-03 + 20 -0.2088963414E+03 -0.89210E-07 0.47671E-06 + 30 -0.2088963416E+03 -0.21274E-08 0.62836E-08 + 40 -0.2088963416E+03 -0.88016E-09 0.18914E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963416E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260597630E+02 ( 0.47096E+00/electron) + hartree energy : 0.4596339536E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260791628E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009638977E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483908603E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454691745E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4209608783E+01 ( -0.87700E-01/electron) + V_Coul (planewave) : 0.9192679072E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803289146E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476592409E+00 + + orbital energies: + 0.6143472E+00 ( 16.717eV) + 0.5952084E+00 ( 16.197eV) + 0.5783107E+00 ( 15.737eV) + 0.5673942E+00 ( 15.440eV) + 0.5565179E+00 ( 15.144eV) + 0.5361833E+00 ( 14.590eV) + 0.5248809E+00 ( 14.283eV) + 0.5209749E+00 ( 14.177eV) + 0.4954223E+00 ( 13.481eV) + 0.4877895E+00 ( 13.274eV) + 0.4720677E+00 ( 12.846eV) + 0.4573274E+00 ( 12.445eV) + 0.4538158E+00 ( 12.349eV) + 0.4341152E+00 ( 11.813eV) + 0.4290859E+00 ( 11.676eV) + 0.4160027E+00 ( 11.320eV) + 0.4109598E+00 ( 11.183eV) + 0.3996487E+00 ( 10.875eV) + 0.3841761E+00 ( 10.454eV) + 0.3591815E+00 ( 9.774eV) + 0.3572262E+00 ( 9.721eV) + 0.3377926E+00 ( 9.192eV) + 0.3279258E+00 ( 8.923eV) + 0.3164980E+00 ( 8.612eV) + 0.2976947E+00 ( 8.101eV) + 0.2974884E+00 ( 8.095eV) + 0.2833596E+00 ( 7.711eV) + 0.2782561E+00 ( 7.572eV) + 0.2527596E+00 ( 6.878eV) + 0.2272255E+00 ( 6.183eV) + 0.2055808E+00 ( 5.594eV) + 0.2021736E+00 ( 5.501eV) + 0.1884658E+00 ( 5.128eV) + 0.1728839E+00 ( 4.704eV) + 0.1589541E+00 ( 4.325eV) + 0.1359750E+00 ( 3.700eV) + -0.7302899E-01 ( -1.987eV) + -0.7754734E-01 ( -2.110eV) + -0.1290880E+00 ( -3.513eV) + -0.1512544E+00 ( -4.116eV) + -0.1520297E+00 ( -4.137eV) + -0.1760408E+00 ( -4.790eV) + -0.1818462E+00 ( -4.948eV) + -0.2467972E+00 ( -6.716eV) + -0.2516525E+00 ( -6.848eV) + -0.2812821E+00 ( -7.654eV) + -0.3035648E+00 ( -8.260eV) + -0.4065494E+00 ( -11.063eV) + + Total PSPW energy : -0.2088963416E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306740E+01 + main loop : 0.121914E+02 + epilogue : 0.451200E-01 + total : 0.153040E+02 + cputime/step: 0.160414E+00 ( 76 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.934384E-01 0.122945E-02 + dot products : 0.251252E+01 0.330595E-01 + geodesic : 0.217547E+01 0.286246E-01 + ffm_dgemm : 0.392640E+00 0.516632E-02 + fmf_dgemm : 0.164362E+01 0.216265E-01 + m_diagonalize : 0.383565E-01 0.504691E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269319E+00 0.354367E-02 + local pseudopotentials : 0.583887E-03 0.768273E-05 + non-local pseudopotentials : 0.325216E+01 0.427916E-01 + hartree potentials : 0.115311E-01 0.151725E-03 + ion-ion interaction : 0.118451E+01 0.155856E-01 + structure factors : 0.100162E+00 0.131792E-02 + phase factors : 0.691414E-04 0.909755E-06 + masking and packing : 0.343477E+00 0.451944E-02 + queue fft : 0.350139E+01 0.460709E-01 + queue fft (serial) : 0.188700E+01 0.248290E-01 + queue fft (message passing): 0.132059E+01 0.173761E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995868993717 47.99999999999999 4.1310062833588290E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.088 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494297 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992781E+03 -0.28268E-06 0.13981E-04 + 20 -0.2088992786E+03 -0.34525E-08 0.14384E-07 + 30 -0.2088992786E+03 -0.66109E-09 0.10615E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992786E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259622483E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596288533E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260620084E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009570741E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483865368E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454741140E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211311700E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9192577066E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803065687E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477205188E+00 + + orbital energies: + 0.6143023E+00 ( 16.716eV) + 0.5950311E+00 ( 16.192eV) + 0.5783147E+00 ( 15.737eV) + 0.5674869E+00 ( 15.442eV) + 0.5564222E+00 ( 15.141eV) + 0.5359205E+00 ( 14.583eV) + 0.5246210E+00 ( 14.276eV) + 0.5207665E+00 ( 14.171eV) + 0.4952670E+00 ( 13.477eV) + 0.4876879E+00 ( 13.271eV) + 0.4718100E+00 ( 12.839eV) + 0.4570960E+00 ( 12.438eV) + 0.4537409E+00 ( 12.347eV) + 0.4339385E+00 ( 11.808eV) + 0.4290458E+00 ( 11.675eV) + 0.4157990E+00 ( 11.315eV) + 0.4109081E+00 ( 11.181eV) + 0.3994855E+00 ( 10.871eV) + 0.3840961E+00 ( 10.452eV) + 0.3589818E+00 ( 9.768eV) + 0.3570202E+00 ( 9.715eV) + 0.3376083E+00 ( 9.187eV) + 0.3278738E+00 ( 8.922eV) + 0.3163258E+00 ( 8.608eV) + 0.2976264E+00 ( 8.099eV) + 0.2974643E+00 ( 8.094eV) + 0.2833016E+00 ( 7.709eV) + 0.2782107E+00 ( 7.571eV) + 0.2527526E+00 ( 6.878eV) + 0.2270898E+00 ( 6.179eV) + 0.2056391E+00 ( 5.596eV) + 0.2020689E+00 ( 5.499eV) + 0.1884185E+00 ( 5.127eV) + 0.1727318E+00 ( 4.700eV) + 0.1588557E+00 ( 4.323eV) + 0.1358741E+00 ( 3.697eV) + -0.7313974E-01 ( -1.990eV) + -0.7762698E-01 ( -2.112eV) + -0.1292410E+00 ( -3.517eV) + -0.1513402E+00 ( -4.118eV) + -0.1521365E+00 ( -4.140eV) + -0.1760819E+00 ( -4.791eV) + -0.1819330E+00 ( -4.951eV) + -0.2468485E+00 ( -6.717eV) + -0.2516746E+00 ( -6.848eV) + -0.2813115E+00 ( -7.655eV) + -0.3035762E+00 ( -8.261eV) + -0.4065605E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992786E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308775E+01 + main loop : 0.858510E+01 + epilogue : 0.386169E-01 + total : 0.117115E+02 + cputime/step: 0.158983E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.671544E-01 0.124360E-02 + dot products : 0.169058E+01 0.313070E-01 + geodesic : 0.145261E+01 0.269002E-01 + ffm_dgemm : 0.293005E+00 0.542602E-02 + fmf_dgemm : 0.119924E+01 0.222082E-01 + m_diagonalize : 0.284047E-01 0.526013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190594E+00 0.352952E-02 + local pseudopotentials : 0.617981E-03 0.114441E-04 + non-local pseudopotentials : 0.226530E+01 0.419499E-01 + hartree potentials : 0.836015E-02 0.154818E-03 + ion-ion interaction : 0.885251E+00 0.163935E-01 + structure factors : 0.725069E-01 0.134272E-02 + phase factors : 0.710487E-04 0.131572E-05 + masking and packing : 0.249225E+00 0.461528E-02 + queue fft : 0.247151E+01 0.457686E-01 + queue fft (serial) : 0.133488E+01 0.247199E-01 + queue fft (message passing): 0.930089E+00 0.172239E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:47 2011 <<< +warning: line search wanted E= -208.899408 found E= -208.896342 Backtracked to alpha= 0.00 + + -------- + Step 169 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06198066 5.24363111 3.33549864 + 2 Si 14.0000 4.11523406 5.44103762 7.50780485 + 3 Si 14.0000 1.09435449 9.73236923 4.38020753 + 4 Si 14.0000 4.08286023 0.95229949 6.46309596 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79880605 7.61460075 8.96635098 + 7 Mg 12.0000 4.37840867 3.07006797 1.87695251 + 8 O 8.0000 1.00133048 8.18763519 1.87159019 + 9 O 8.0000 4.17588424 2.49703353 8.97171329 + 10 O 8.0000 3.57184661 6.66293242 4.34322468 + 11 O 8.0000 1.60536811 4.02173631 6.50007881 + 12 O 8.0000 1.60409237 4.40214899 0.47297165 + 13 O 8.0000 3.57312235 6.28251974 10.37033183 + 14 O 8.0000 1.71966287 1.35478205 2.72371851 + 15 O 8.0000 3.45755185 9.32988668 8.11958498 + 16 O 8.0000 4.50960854 10.30204233 3.95815689 + 17 O 8.0000 0.66760618 0.38262640 6.88514659 + 18 O 8.0000 -0.01927538 7.30346389 5.85518748 + 19 O 8.0000 5.19649010 3.38120484 4.98811600 + 20 H 1.0000 4.44238464 7.11687314 2.64226911 + 21 H 1.0000 0.73483008 3.56779558 8.20103438 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.088 gamma= 92.783 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.844 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.088 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494297 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992786E+03 -0.26675E-09 0.22313E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992786E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259622520E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596288570E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260620087E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009570741E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483865374E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454741152E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211311452E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9192577140E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803065690E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477205170E+00 + + orbital energies: + 0.6143023E+00 ( 16.716eV) + 0.5950311E+00 ( 16.192eV) + 0.5783147E+00 ( 15.737eV) + 0.5674869E+00 ( 15.442eV) + 0.5564222E+00 ( 15.141eV) + 0.5359205E+00 ( 14.583eV) + 0.5246210E+00 ( 14.276eV) + 0.5207665E+00 ( 14.171eV) + 0.4952670E+00 ( 13.477eV) + 0.4876879E+00 ( 13.271eV) + 0.4718100E+00 ( 12.839eV) + 0.4570960E+00 ( 12.438eV) + 0.4537409E+00 ( 12.347eV) + 0.4339385E+00 ( 11.808eV) + 0.4290458E+00 ( 11.675eV) + 0.4157990E+00 ( 11.315eV) + 0.4109081E+00 ( 11.181eV) + 0.3994855E+00 ( 10.871eV) + 0.3840961E+00 ( 10.452eV) + 0.3589818E+00 ( 9.768eV) + 0.3570202E+00 ( 9.715eV) + 0.3376083E+00 ( 9.187eV) + 0.3278738E+00 ( 8.922eV) + 0.3163258E+00 ( 8.608eV) + 0.2976264E+00 ( 8.099eV) + 0.2974643E+00 ( 8.094eV) + 0.2833016E+00 ( 7.709eV) + 0.2782107E+00 ( 7.571eV) + 0.2527526E+00 ( 6.878eV) + 0.2270898E+00 ( 6.179eV) + 0.2056391E+00 ( 5.596eV) + 0.2020689E+00 ( 5.499eV) + 0.1884185E+00 ( 5.127eV) + 0.1727318E+00 ( 4.700eV) + 0.1588557E+00 ( 4.323eV) + 0.1358741E+00 ( 3.697eV) + -0.7313976E-01 ( -1.990eV) + -0.7762699E-01 ( -2.112eV) + -0.1292410E+00 ( -3.517eV) + -0.1513402E+00 ( -4.118eV) + -0.1521365E+00 ( -4.140eV) + -0.1760819E+00 ( -4.791eV) + -0.1819330E+00 ( -4.951eV) + -0.2468485E+00 ( -6.717eV) + -0.2516746E+00 ( -6.848eV) + -0.2813115E+00 ( -7.655eV) + -0.3035762E+00 ( -8.261eV) + -0.4065605E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992786E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00090 -0.00509 0.00973 ) + 2 Si ( -0.00090 0.00509 -0.00973 ) + 3 Si ( 0.00381 0.00647 -0.00639 ) + 4 Si ( -0.00381 -0.00647 0.00639 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01098 0.00265 -0.00058 ) + 7 Mg ( 0.01098 -0.00265 0.00058 ) + 8 O ( 0.01100 -0.00068 0.00832 ) + 9 O ( -0.01100 0.00068 -0.00832 ) + 10 O ( 0.01440 0.00190 -0.00111 ) + 11 O ( -0.01440 -0.00190 0.00111 ) + 12 O ( 0.01039 -0.01610 -0.01143 ) + 13 O ( -0.01039 0.01610 0.01143 ) + 14 O ( 0.00275 -0.00307 0.02134 ) + 15 O ( -0.00275 0.00307 -0.02134 ) + 16 O ( -0.04237 -0.02062 0.02530 ) + 17 O ( 0.04237 0.02062 -0.02530 ) + 18 O ( 0.01148 0.00530 -0.01794 ) + 19 O ( -0.01148 -0.00530 0.01794 ) + 20 H ( 0.00325 0.01062 -0.00503 ) + 21 H ( -0.00325 -0.01062 0.00503 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102083E+00 + |F|/nion = 0.486111E-02 + max|Fatom|= 0.534847E-01 ( 2.750eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04764 0.03258 -0.03169 ) + ( 0.04767 0.02061 -0.02529 ) + ( -0.02675 -0.01996 0.07735 ) + =================================================== + |S| = 0.12153E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04181 + dE/db = 0.02029 + dE/dc = 0.08078 + dE/dalpha = 0.26355 + dE/dbeta = 0.21727 + dE/dgamma = -0.32726 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222704E+00 + main loop : 0.560377E+01 + epilogue : 0.383699E-01 + total : 0.586484E+01 + cputime/step: 0.140094E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.332122E-01 0.830305E-02 + dot products : 0.346998E+00 0.867496E-01 + geodesic : 0.461051E-01 0.115263E-01 + ffm_dgemm : 0.134921E-01 0.337303E-02 + fmf_dgemm : 0.417645E-01 0.104411E-01 + m_diagonalize : 0.235486E-02 0.588715E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141101E-01 0.352752E-02 + local pseudopotentials : 0.442195E-02 0.110549E-02 + non-local pseudopotentials : 0.569345E+00 0.142336E+00 + hartree potentials : 0.639915E-03 0.159979E-03 + ion-ion interaction : 0.124577E+01 0.311442E+00 + structure factors : 0.324380E-01 0.810951E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.450904E-01 0.112726E-01 + queue fft : 0.182503E+00 0.456258E-01 + queue fft (serial) : 0.991256E-01 0.247814E-01 + queue fft (message passing): 0.682468E-01 0.170617E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 169 -208.89927858 -1.3D-04 0.30680 0.10822 0.00017 0.00135 13777.4 + ok ok + + Limiting step in negative mode 1 eval=-2.0D-01 grad=-2.6D-02 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.34 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971698149318 47.99999999999999 2.8301850682055374E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.533 -0.321 0.874 > + a2=< -0.083 10.950 0.042 > + a3=< -1.290 0.011 9.959 > + reciprocal: b1=< 0.946 0.007 0.123 > + b2=< 0.028 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.599 b= 10.950 c= 10.042 + alpha= 89.663 beta= 89.762 gamma= 93.191 + omega= 724.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62376061 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088891418E+03 -0.31402E-04 0.29960E-02 + 20 -0.2088892006E+03 -0.44331E-06 0.22320E-05 + 30 -0.2088892015E+03 -0.10712E-07 0.31567E-07 + 40 -0.2088892015E+03 -0.88212E-09 0.37412E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:58:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088892015E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2276032574E+02 ( 0.47417E+00/electron) + hartree energy : 0.4601147229E+02 ( 0.95857E+00/electron) + exc-corr energy : -0.5263950379E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2010727229E+03 ( -0.95749E+01/ion) + + kinetic (planewave) : 0.1485236519E+03 ( 0.30942E+01/electron) + V_local (planewave) : -0.1454987743E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4213324705E+01 ( -0.87778E-01/electron) + V_Coul (planewave) : 0.9202294458E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6807417171E+02 ( -0.14182E+01/electron) + Virial Coefficient : -0.8467562207E+00 + + orbital energies: + 0.6162666E+00 ( 16.770eV) + 0.5980887E+00 ( 16.275eV) + 0.5795190E+00 ( 15.770eV) + 0.5690717E+00 ( 15.485eV) + 0.5581565E+00 ( 15.188eV) + 0.5360896E+00 ( 14.588eV) + 0.5265813E+00 ( 14.329eV) + 0.5228751E+00 ( 14.228eV) + 0.4976025E+00 ( 13.541eV) + 0.4901072E+00 ( 13.337eV) + 0.4753426E+00 ( 12.935eV) + 0.4601129E+00 ( 12.520eV) + 0.4551392E+00 ( 12.385eV) + 0.4369847E+00 ( 11.891eV) + 0.4293647E+00 ( 11.684eV) + 0.4183541E+00 ( 11.384eV) + 0.4119196E+00 ( 11.209eV) + 0.4021834E+00 ( 10.944eV) + 0.3862840E+00 ( 10.511eV) + 0.3610163E+00 ( 9.824eV) + 0.3599710E+00 ( 9.795eV) + 0.3387805E+00 ( 9.219eV) + 0.3295500E+00 ( 8.968eV) + 0.3190376E+00 ( 8.682eV) + 0.2989466E+00 ( 8.135eV) + 0.2984270E+00 ( 8.121eV) + 0.2842342E+00 ( 7.734eV) + 0.2790735E+00 ( 7.594eV) + 0.2535468E+00 ( 6.899eV) + 0.2286677E+00 ( 6.222eV) + 0.2074470E+00 ( 5.645eV) + 0.2029568E+00 ( 5.523eV) + 0.1899389E+00 ( 5.169eV) + 0.1743745E+00 ( 4.745eV) + 0.1609293E+00 ( 4.379eV) + 0.1377388E+00 ( 3.748eV) + -0.7154283E-01 ( -1.947eV) + -0.7569084E-01 ( -2.060eV) + -0.1272645E+00 ( -3.463eV) + -0.1493681E+00 ( -4.065eV) + -0.1495318E+00 ( -4.069eV) + -0.1748165E+00 ( -4.757eV) + -0.1800080E+00 ( -4.898eV) + -0.2460475E+00 ( -6.695eV) + -0.2512222E+00 ( -6.836eV) + -0.2805394E+00 ( -7.634eV) + -0.3024257E+00 ( -8.229eV) + -0.4060600E+00 ( -11.050eV) + + Total PSPW energy : -0.2088892015E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308622E+01 + main loop : 0.130535E+02 + epilogue : 0.373721E-01 + total : 0.161771E+02 + cputime/step: 0.159189E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100372E+00 0.122405E-02 + dot products : 0.263226E+01 0.321007E-01 + geodesic : 0.229735E+01 0.280165E-01 + ffm_dgemm : 0.438922E+00 0.535271E-02 + fmf_dgemm : 0.183201E+01 0.223416E-01 + m_diagonalize : 0.430601E-01 0.525123E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290616E+00 0.354410E-02 + local pseudopotentials : 0.570059E-03 0.695194E-05 + non-local pseudopotentials : 0.349141E+01 0.425782E-01 + hartree potentials : 0.128868E-01 0.157156E-03 + ion-ion interaction : 0.118772E+01 0.144844E-01 + structure factors : 0.103979E+00 0.126804E-02 + phase factors : 0.579357E-04 0.706533E-06 + masking and packing : 0.372574E+00 0.454358E-02 + queue fft : 0.383054E+01 0.467139E-01 + queue fft (serial) : 0.205224E+01 0.250273E-01 + queue fft (message passing): 0.145314E+01 0.177212E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:58:09 2011 <<< + Line search: + step= 0.34 grad=-2.0D-02 hess= 1.4D-01 energy= -208.889202 mode=bracket + new step= 0.07 predicted energy= -208.899942 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:58:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.285 0.850 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.007 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.612 b= 10.954 c= 10.043 + alpha= 89.694 beta= 90.024 gamma= 92.864 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62470256 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:58:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088972183E+03 -0.20669E-04 0.19670E-02 + 20 -0.2088972577E+03 -0.30906E-06 0.15108E-05 + 30 -0.2088972583E+03 -0.77732E-08 0.22928E-07 + 40 -0.2088972584E+03 -0.98863E-09 0.23704E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:58:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088972584E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2262930831E+02 ( 0.47144E+00/electron) + hartree energy : 0.4597267994E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5261289098E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009803974E+03 ( -0.95705E+01/ion) + + kinetic (planewave) : 0.1484159890E+03 ( 0.30920E+01/electron) + V_local (planewave) : -0.1454785331E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4214105836E+01 ( -0.87794E-01/electron) + V_Coul (planewave) : 0.9194535989E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803940165E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8475278273E+00 + + orbital energies: + 0.6146359E+00 ( 16.725eV) + 0.5955823E+00 ( 16.207eV) + 0.5785191E+00 ( 15.742eV) + 0.5676151E+00 ( 15.446eV) + 0.5567505E+00 ( 15.150eV) + 0.5361661E+00 ( 14.590eV) + 0.5251746E+00 ( 14.291eV) + 0.5212252E+00 ( 14.183eV) + 0.4957707E+00 ( 13.491eV) + 0.4881136E+00 ( 13.282eV) + 0.4725021E+00 ( 12.858eV) + 0.4576963E+00 ( 12.455eV) + 0.4540474E+00 ( 12.355eV) + 0.4345603E+00 ( 11.825eV) + 0.4291725E+00 ( 11.678eV) + 0.4163107E+00 ( 11.328eV) + 0.4110898E+00 ( 11.186eV) + 0.4000248E+00 ( 10.885eV) + 0.3844952E+00 ( 10.463eV) + 0.3594709E+00 ( 9.782eV) + 0.3576172E+00 ( 9.731eV) + 0.3379391E+00 ( 9.196eV) + 0.3281217E+00 ( 8.929eV) + 0.3168970E+00 ( 8.623eV) + 0.2978126E+00 ( 8.104eV) + 0.2976923E+00 ( 8.101eV) + 0.2834822E+00 ( 7.714eV) + 0.2784062E+00 ( 7.576eV) + 0.2528901E+00 ( 6.882eV) + 0.2274436E+00 ( 6.189eV) + 0.2058771E+00 ( 5.602eV) + 0.2022849E+00 ( 5.504eV) + 0.1886768E+00 ( 5.134eV) + 0.1731001E+00 ( 4.710eV) + 0.1592138E+00 ( 4.332eV) + 0.1362520E+00 ( 3.708eV) + -0.7279592E-01 ( -1.981eV) + -0.7722238E-01 ( -2.101eV) + -0.1288347E+00 ( -3.506eV) + -0.1509364E+00 ( -4.107eV) + -0.1516139E+00 ( -4.126eV) + -0.1758340E+00 ( -4.785eV) + -0.1815499E+00 ( -4.940eV) + -0.2466603E+00 ( -6.712eV) + -0.2515665E+00 ( -6.846eV) + -0.2811508E+00 ( -7.651eV) + -0.3033465E+00 ( -8.255eV) + -0.4064644E+00 ( -11.061eV) + + Total PSPW energy : -0.2088972584E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306351E+01 + main loop : 0.127172E+02 + epilogue : 0.367129E-01 + total : 0.158174E+02 + cputime/step: 0.160977E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.966585E-01 0.122352E-02 + dot products : 0.261319E+01 0.330783E-01 + geodesic : 0.234468E+01 0.296795E-01 + ffm_dgemm : 0.430896E+00 0.545438E-02 + fmf_dgemm : 0.178153E+01 0.225510E-01 + m_diagonalize : 0.416563E-01 0.527294E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280034E+00 0.354474E-02 + local pseudopotentials : 0.576973E-03 0.730346E-05 + non-local pseudopotentials : 0.334731E+01 0.423710E-01 + hartree potentials : 0.124662E-01 0.157800E-03 + ion-ion interaction : 0.118686E+01 0.150236E-01 + structure factors : 0.101231E+00 0.128140E-02 + phase factors : 0.722408E-04 0.914441E-06 + masking and packing : 0.352567E+00 0.446288E-02 + queue fft : 0.363551E+01 0.460191E-01 + queue fft (serial) : 0.195856E+01 0.247919E-01 + queue fft (message passing): 0.137103E+01 0.173548E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:58:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:58:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995856577858 48.00000000000000 4.1434221422775863E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.072 gamma= 92.803 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488263 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:58:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945804E+03 -0.63739E-06 0.65987E-04 + 20 -0.2088945816E+03 -0.91489E-08 0.43179E-07 + 30 -0.2088945816E+03 -0.92273E-09 0.43462E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:58:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945816E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260508129E+02 ( 0.47094E+00/electron) + hartree energy : 0.4596144351E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260705198E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009629189E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483826030E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454633952E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4205262077E+01 ( -0.87610E-01/electron) + V_Coul (planewave) : 0.9192288702E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803175152E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476567952E+00 + + orbital energies: + 0.6143118E+00 ( 16.716eV) + 0.5951137E+00 ( 16.194eV) + 0.5783354E+00 ( 15.737eV) + 0.5676079E+00 ( 15.446eV) + 0.5565018E+00 ( 15.143eV) + 0.5361839E+00 ( 14.590eV) + 0.5248929E+00 ( 14.283eV) + 0.5209295E+00 ( 14.175eV) + 0.4954002E+00 ( 13.481eV) + 0.4877206E+00 ( 13.272eV) + 0.4720646E+00 ( 12.846eV) + 0.4572991E+00 ( 12.444eV) + 0.4538243E+00 ( 12.349eV) + 0.4341278E+00 ( 11.813eV) + 0.4290787E+00 ( 11.676eV) + 0.4159283E+00 ( 11.318eV) + 0.4109394E+00 ( 11.182eV) + 0.3996220E+00 ( 10.874eV) + 0.3841982E+00 ( 10.455eV) + 0.3591685E+00 ( 9.774eV) + 0.3572009E+00 ( 9.720eV) + 0.3377819E+00 ( 9.192eV) + 0.3278760E+00 ( 8.922eV) + 0.3164929E+00 ( 8.612eV) + 0.2977271E+00 ( 8.102eV) + 0.2975231E+00 ( 8.096eV) + 0.2833476E+00 ( 7.710eV) + 0.2782677E+00 ( 7.572eV) + 0.2527557E+00 ( 6.878eV) + 0.2272104E+00 ( 6.183eV) + 0.2056968E+00 ( 5.597eV) + 0.2021762E+00 ( 5.502eV) + 0.1884549E+00 ( 5.128eV) + 0.1728874E+00 ( 4.705eV) + 0.1589169E+00 ( 4.324eV) + 0.1359694E+00 ( 3.700eV) + -0.7308164E-01 ( -1.989eV) + -0.7755755E-01 ( -2.110eV) + -0.1291665E+00 ( -3.515eV) + -0.1512816E+00 ( -4.117eV) + -0.1520523E+00 ( -4.138eV) + -0.1760612E+00 ( -4.791eV) + -0.1818740E+00 ( -4.949eV) + -0.2468282E+00 ( -6.717eV) + -0.2516691E+00 ( -6.848eV) + -0.2812956E+00 ( -7.655eV) + -0.3035553E+00 ( -8.260eV) + -0.4065698E+00 ( -11.063eV) + + Total PSPW energy : -0.2088945816E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309502E+01 + main loop : 0.939877E+01 + epilogue : 0.373449E-01 + total : 0.125311E+02 + cputime/step: 0.162048E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.716434E-01 0.123523E-02 + dot products : 0.185848E+01 0.320427E-01 + geodesic : 0.165553E+01 0.285436E-01 + ffm_dgemm : 0.320876E+00 0.553235E-02 + fmf_dgemm : 0.137959E+01 0.237861E-01 + m_diagonalize : 0.314729E-01 0.542637E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205358E+00 0.354065E-02 + local pseudopotentials : 0.606060E-03 0.104493E-04 + non-local pseudopotentials : 0.249974E+01 0.430990E-01 + hartree potentials : 0.928473E-02 0.160082E-03 + ion-ion interaction : 0.890155E+00 0.153475E-01 + structure factors : 0.741119E-01 0.127779E-02 + phase factors : 0.669956E-04 0.115510E-05 + masking and packing : 0.267943E+00 0.461971E-02 + queue fft : 0.268596E+01 0.463097E-01 + queue fft (serial) : 0.144400E+01 0.248966E-01 + queue fft (message passing): 0.101725E+01 0.175387E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:58:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:58:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.762 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500346 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:58:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066043E+03 -0.80329E-06 0.47645E-04 + 20 -0.2089066058E+03 -0.93021E-08 0.38526E-07 + 30 -0.2089066058E+03 -0.92899E-09 0.47943E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:58:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066058E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258647909E+02 ( 0.47055E+00/electron) + hartree energy : 0.4596625304E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260587402E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009512200E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483956024E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454919776E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219389601E+01 ( -0.87904E-01/electron) + V_Coul (planewave) : 0.9193250608E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803026215E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477954958E+00 + + orbital energies: + 0.6141671E+00 ( 16.712eV) + 0.5948240E+00 ( 16.186eV) + 0.5783435E+00 ( 15.738eV) + 0.5673895E+00 ( 15.440eV) + 0.5561970E+00 ( 15.135eV) + 0.5354332E+00 ( 14.570eV) + 0.5243816E+00 ( 14.269eV) + 0.5205960E+00 ( 14.166eV) + 0.4951240E+00 ( 13.473eV) + 0.4876952E+00 ( 13.271eV) + 0.4717564E+00 ( 12.837eV) + 0.4569681E+00 ( 12.435eV) + 0.4536371E+00 ( 12.344eV) + 0.4337506E+00 ( 11.803eV) + 0.4291291E+00 ( 11.677eV) + 0.4155963E+00 ( 11.309eV) + 0.4107818E+00 ( 11.178eV) + 0.3993946E+00 ( 10.868eV) + 0.3839990E+00 ( 10.449eV) + 0.3588414E+00 ( 9.765eV) + 0.3568632E+00 ( 9.711eV) + 0.3374711E+00 ( 9.183eV) + 0.3278290E+00 ( 8.921eV) + 0.3161001E+00 ( 8.602eV) + 0.2973766E+00 ( 8.092eV) + 0.2973747E+00 ( 8.092eV) + 0.2831692E+00 ( 7.705eV) + 0.2782271E+00 ( 7.571eV) + 0.2527801E+00 ( 6.879eV) + 0.2270056E+00 ( 6.177eV) + 0.2055684E+00 ( 5.594eV) + 0.2019464E+00 ( 5.495eV) + 0.1882724E+00 ( 5.123eV) + 0.1726461E+00 ( 4.698eV) + 0.1586719E+00 ( 4.318eV) + 0.1357179E+00 ( 3.693eV) + -0.7316263E-01 ( -1.991eV) + -0.7765799E-01 ( -2.113eV) + -0.1292833E+00 ( -3.518eV) + -0.1513789E+00 ( -4.119eV) + -0.1522033E+00 ( -4.142eV) + -0.1761231E+00 ( -4.793eV) + -0.1820014E+00 ( -4.953eV) + -0.2468373E+00 ( -6.717eV) + -0.2516388E+00 ( -6.847eV) + -0.2813102E+00 ( -7.655eV) + -0.3036169E+00 ( -8.262eV) + -0.4065720E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066058E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304802E+01 + main loop : 0.907318E+01 + epilogue : 0.397780E-01 + total : 0.121610E+02 + cputime/step: 0.156434E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.710194E-01 0.122447E-02 + dot products : 0.180423E+01 0.311075E-01 + geodesic : 0.165801E+01 0.285864E-01 + ffm_dgemm : 0.315502E+00 0.543969E-02 + fmf_dgemm : 0.126288E+01 0.217737E-01 + m_diagonalize : 0.309014E-01 0.532783E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205029E+00 0.353499E-02 + local pseudopotentials : 0.608921E-03 0.104986E-04 + non-local pseudopotentials : 0.228215E+01 0.393475E-01 + hartree potentials : 0.876594E-02 0.151137E-03 + ion-ion interaction : 0.888641E+00 0.153214E-01 + structure factors : 0.726135E-01 0.125196E-02 + phase factors : 0.700951E-04 0.120854E-05 + masking and packing : 0.265598E+00 0.457927E-02 + queue fft : 0.262859E+01 0.453204E-01 + queue fft (serial) : 0.143580E+01 0.247552E-01 + queue fft (message passing): 0.972952E+00 0.167750E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:58:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:58:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995906487098 48.00000000000000 4.0935129021590910E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.269 0.839 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.708 beta= 90.137 gamma= 92.722 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512489 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:58:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089001283E+03 -0.40378E-06 0.33808E-04 + 20 -0.2089001290E+03 -0.60196E-08 0.28356E-07 + 30 -0.2089001291E+03 -0.77451E-09 0.23620E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:59:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089001291E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257052007E+02 ( 0.47022E+00/electron) + hartree energy : 0.4595402409E+02 ( 0.95738E+00/electron) + exc-corr energy : -0.5260108601E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009394838E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483627533E+03 ( 0.30909E+01/electron) + V_local (planewave) : -0.1454684023E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4207934303E+01 ( -0.87665E-01/electron) + V_Coul (planewave) : 0.9190804819E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802394482E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478693637E+00 + + orbital energies: + 0.6140671E+00 ( 16.710eV) + 0.5944930E+00 ( 16.177eV) + 0.5783667E+00 ( 15.738eV) + 0.5673853E+00 ( 15.439eV) + 0.5560442E+00 ( 15.131eV) + 0.5353590E+00 ( 14.568eV) + 0.5242575E+00 ( 14.266eV) + 0.5203813E+00 ( 14.160eV) + 0.4950425E+00 ( 13.471eV) + 0.4875139E+00 ( 13.266eV) + 0.4715156E+00 ( 12.831eV) + 0.4567087E+00 ( 12.428eV) + 0.4535835E+00 ( 12.343eV) + 0.4335290E+00 ( 11.797eV) + 0.4290882E+00 ( 11.676eV) + 0.4153232E+00 ( 11.302eV) + 0.4106523E+00 ( 11.175eV) + 0.3991806E+00 ( 10.862eV) + 0.3837669E+00 ( 10.443eV) + 0.3586507E+00 ( 9.759eV) + 0.3565608E+00 ( 9.703eV) + 0.3373871E+00 ( 9.181eV) + 0.3276946E+00 ( 8.917eV) + 0.3157919E+00 ( 8.593eV) + 0.2972980E+00 ( 8.090eV) + 0.2972684E+00 ( 8.089eV) + 0.2830438E+00 ( 7.702eV) + 0.2781376E+00 ( 7.569eV) + 0.2526879E+00 ( 6.876eV) + 0.2270155E+00 ( 6.177eV) + 0.2054339E+00 ( 5.590eV) + 0.2018566E+00 ( 5.493eV) + 0.1881020E+00 ( 5.119eV) + 0.1724597E+00 ( 4.693eV) + 0.1583988E+00 ( 4.310eV) + 0.1354966E+00 ( 3.687eV) + -0.7340031E-01 ( -1.997eV) + -0.7792146E-01 ( -2.120eV) + -0.1295268E+00 ( -3.525eV) + -0.1516532E+00 ( -4.127eV) + -0.1525427E+00 ( -4.151eV) + -0.1763060E+00 ( -4.798eV) + -0.1822495E+00 ( -4.959eV) + -0.2470007E+00 ( -6.721eV) + -0.2517629E+00 ( -6.851eV) + -0.2814487E+00 ( -7.659eV) + -0.3037867E+00 ( -8.267eV) + -0.4066833E+00 ( -11.067eV) + + Total PSPW energy : -0.2089001291E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.312012E+01 + main loop : 0.888139E+01 + epilogue : 0.365319E-01 + total : 0.120380E+02 + cputime/step: 0.153127E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.720446E-01 0.124215E-02 + dot products : 0.169293E+01 0.291884E-01 + geodesic : 0.151020E+01 0.260380E-01 + ffm_dgemm : 0.308254E+00 0.531472E-02 + fmf_dgemm : 0.124679E+01 0.214963E-01 + m_diagonalize : 0.301321E-01 0.519518E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.206323E+00 0.355729E-02 + local pseudopotentials : 0.608206E-03 0.104863E-04 + non-local pseudopotentials : 0.227727E+01 0.392633E-01 + hartree potentials : 0.857663E-02 0.147873E-03 + ion-ion interaction : 0.893486E+00 0.154049E-01 + structure factors : 0.718074E-01 0.123806E-02 + phase factors : 0.710487E-04 0.122498E-05 + masking and packing : 0.272285E+00 0.469456E-02 + queue fft : 0.264365E+01 0.455802E-01 + queue fft (serial) : 0.144653E+01 0.249402E-01 + queue fft (message passing): 0.983619E+00 0.169590E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:59:02 2011 <<< +warning: line search wanted E= -208.899942 found E= -208.897258 Flipped sign to alpha=-0.02 + + -------- + Step 170 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06208239 5.24438934 3.33479120 + 2 Si 14.0000 4.11603924 5.44251711 7.50688469 + 3 Si 14.0000 1.09439535 9.73301822 4.37984766 + 4 Si 14.0000 4.08372627 0.95388823 6.46182823 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79903159 7.61527657 8.96588224 + 7 Mg 12.0000 4.37909003 3.07162987 1.87579365 + 8 O 8.0000 1.00144926 8.18839585 1.87118718 + 9 O 8.0000 4.17667237 2.49851059 8.97048871 + 10 O 8.0000 3.57245028 6.66441604 4.34236380 + 11 O 8.0000 1.60567135 4.02249040 6.49931209 + 12 O 8.0000 1.60409969 4.40280020 0.47246330 + 13 O 8.0000 3.57402194 6.28410625 10.36921259 + 14 O 8.0000 1.72007205 1.35518673 2.72295728 + 15 O 8.0000 3.45804958 9.33171972 8.11871861 + 16 O 8.0000 4.51087777 10.30409946 3.95681758 + 17 O 8.0000 0.66724386 0.38280699 6.88485831 + 18 O 8.0000 -0.01953386 7.30360506 5.85526629 + 19 O 8.0000 5.19765548 3.38330139 4.98640960 + 20 H 1.0000 4.44381535 7.11874403 2.64211664 + 21 H 1.0000 0.73430627 3.56816242 8.19955925 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.273 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.762 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:59:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.842 > + a2=< -0.081 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.762 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500346 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:59:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066049E+03 -0.48011E-06 0.34417E-04 + 20 -0.2089066058E+03 -0.65449E-08 0.33446E-07 + 30 -0.2089066058E+03 -0.83058E-09 0.25782E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:59:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066058E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258647847E+02 ( 0.47055E+00/electron) + hartree energy : 0.4596625212E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260587439E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009512200E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483956006E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454919824E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219381718E+01 ( -0.87904E-01/electron) + V_Coul (planewave) : 0.9193250424E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803026221E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477954981E+00 + + orbital energies: + 0.6141673E+00 ( 16.712eV) + 0.5948237E+00 ( 16.186eV) + 0.5783433E+00 ( 15.738eV) + 0.5673896E+00 ( 15.440eV) + 0.5561972E+00 ( 15.135eV) + 0.5354330E+00 ( 14.570eV) + 0.5243817E+00 ( 14.269eV) + 0.5205959E+00 ( 14.166eV) + 0.4951241E+00 ( 13.473eV) + 0.4876954E+00 ( 13.271eV) + 0.4717567E+00 ( 12.837eV) + 0.4569682E+00 ( 12.435eV) + 0.4536367E+00 ( 12.344eV) + 0.4337506E+00 ( 11.803eV) + 0.4291291E+00 ( 11.677eV) + 0.4155958E+00 ( 11.309eV) + 0.4107817E+00 ( 11.178eV) + 0.3993943E+00 ( 10.868eV) + 0.3839988E+00 ( 10.449eV) + 0.3588418E+00 ( 9.765eV) + 0.3568630E+00 ( 9.711eV) + 0.3374711E+00 ( 9.183eV) + 0.3278292E+00 ( 8.921eV) + 0.3160996E+00 ( 8.602eV) + 0.2973763E+00 ( 8.092eV) + 0.2973747E+00 ( 8.092eV) + 0.2831696E+00 ( 7.705eV) + 0.2782271E+00 ( 7.571eV) + 0.2527800E+00 ( 6.879eV) + 0.2270057E+00 ( 6.177eV) + 0.2055685E+00 ( 5.594eV) + 0.2019462E+00 ( 5.495eV) + 0.1882725E+00 ( 5.123eV) + 0.1726466E+00 ( 4.698eV) + 0.1586723E+00 ( 4.318eV) + 0.1357182E+00 ( 3.693eV) + -0.7316285E-01 ( -1.991eV) + -0.7765813E-01 ( -2.113eV) + -0.1292835E+00 ( -3.518eV) + -0.1513792E+00 ( -4.119eV) + -0.1522038E+00 ( -4.142eV) + -0.1761227E+00 ( -4.793eV) + -0.1820011E+00 ( -4.953eV) + -0.2468376E+00 ( -6.717eV) + -0.2516385E+00 ( -6.847eV) + -0.2813103E+00 ( -7.655eV) + -0.3036169E+00 ( -8.262eV) + -0.4065716E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066058E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00085 -0.00524 0.00994 ) + 2 Si ( -0.00085 0.00524 -0.00994 ) + 3 Si ( 0.00230 0.00560 -0.00563 ) + 4 Si ( -0.00230 -0.00560 0.00563 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01075 0.00283 -0.00049 ) + 7 Mg ( 0.01075 -0.00283 0.00049 ) + 8 O ( 0.01658 0.00231 0.00555 ) + 9 O ( -0.01658 -0.00231 -0.00555 ) + 10 O ( 0.00753 -0.00167 0.00216 ) + 11 O ( -0.00753 0.00167 -0.00216 ) + 12 O ( 0.00235 -0.02077 -0.00747 ) + 13 O ( -0.00235 0.02077 0.00747 ) + 14 O ( 0.00332 -0.00233 0.02116 ) + 15 O ( -0.00332 0.00233 -0.02116 ) + 16 O ( -0.04088 -0.02013 0.02467 ) + 17 O ( 0.04088 0.02013 -0.02467 ) + 18 O ( 0.00829 0.00343 -0.01664 ) + 19 O ( -0.00829 -0.00343 0.01664 ) + 20 H ( 0.00349 0.01082 -0.00528 ) + 21 H ( -0.00349 -0.01082 0.00528 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.984984E-01 + |F|/nion = 0.469040E-02 + max|Fatom|= 0.518188E-01 ( 2.665eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04766 0.03245 -0.03138 ) + ( 0.04753 0.02094 -0.02494 ) + ( -0.02619 -0.01964 0.07782 ) + =================================================== + |S| = 0.12148E+00 + pressure = 0.488E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04193 + dE/db = 0.02062 + dE/dc = 0.08120 + dE/dalpha = 0.25979 + dE/dbeta = 0.21357 + dE/dgamma = -0.32633 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305951E+01 + main loop : 0.138702E+02 + epilogue : 0.369670E-01 + total : 0.169667E+02 + cputime/step: 0.239141E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.983264E-01 0.169528E-02 + dot products : 0.212399E+01 0.366205E-01 + geodesic : 0.166811E+01 0.287605E-01 + ffm_dgemm : 0.305649E+00 0.526981E-02 + fmf_dgemm : 0.124157E+01 0.214064E-01 + m_diagonalize : 0.300329E-01 0.517808E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205761E+00 0.354761E-02 + local pseudopotentials : 0.441122E-02 0.760555E-04 + non-local pseudopotentials : 0.273844E+01 0.472145E-01 + hartree potentials : 0.898671E-02 0.154943E-03 + ion-ion interaction : 0.183918E+01 0.317100E-01 + structure factors : 0.917220E-01 0.158141E-02 + phase factors : 0.669956E-04 0.115510E-05 + masking and packing : 0.285714E+00 0.492610E-02 + queue fft : 0.266169E+01 0.458913E-01 + queue fft (serial) : 0.144500E+01 0.249138E-01 + queue fft (message passing): 0.991913E+00 0.171020E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:59:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 170 -208.90660582 -7.3D-03 0.29862 0.10547 0.00036 0.00226 13863.1 + ok + + Forcing step in negative mode 1 eval=-2.6D+03 grad= 5.6D-02 step=-9.0D-03 + Limiting step in negative mode 2 eval=-2.4D-01 grad=-2.5D-02 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.26 + Restricting overall step due to uphill motion. alpha= 0.23 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:59:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967337704585 48.00000000000000 3.2662295414809250E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.535 -0.330 0.863 > + a2=< -0.083 10.951 0.042 > + a3=< -1.292 0.009 9.959 > + reciprocal: b1=< 0.946 0.007 0.123 > + b2=< 0.029 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.600 b= 10.952 c= 10.043 + alpha= 89.676 beta= 89.870 gamma= 93.264 + omega= 724.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62387341 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:59:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088879302E+03 -0.31093E-04 0.28908E-02 + 20 -0.2088879877E+03 -0.42212E-06 0.22265E-05 + 30 -0.2088879885E+03 -0.98724E-08 0.30198E-07 + 40 -0.2088879886E+03 -0.70648E-09 0.30210E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:59:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088879886E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2274243206E+02 ( 0.47380E+00/electron) + hartree energy : 0.4601665984E+02 ( 0.95868E+00/electron) + exc-corr energy : -0.5263760328E+02 ( -0.10966E+01/electron) + ion-ion energy : -0.2010478927E+03 ( -0.95737E+01/ion) + + kinetic (planewave) : 0.1485125597E+03 ( 0.30940E+01/electron) + V_local (planewave) : -0.1455203881E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4211323991E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9203331969E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6807173524E+02 ( -0.14182E+01/electron) + Virial Coefficient : -0.8468652610E+00 + + orbital energies: + 0.6160761E+00 ( 16.764eV) + 0.5983893E+00 ( 16.283eV) + 0.5790389E+00 ( 15.757eV) + 0.5687339E+00 ( 15.476eV) + 0.5582307E+00 ( 15.190eV) + 0.5361692E+00 ( 14.590eV) + 0.5261999E+00 ( 14.319eV) + 0.5227442E+00 ( 14.225eV) + 0.4975770E+00 ( 13.540eV) + 0.4900718E+00 ( 13.336eV) + 0.4748878E+00 ( 12.922eV) + 0.4600082E+00 ( 12.518eV) + 0.4547688E+00 ( 12.375eV) + 0.4364851E+00 ( 11.877eV) + 0.4290965E+00 ( 11.676eV) + 0.4184607E+00 ( 11.387eV) + 0.4117386E+00 ( 11.204eV) + 0.4017711E+00 ( 10.933eV) + 0.3858452E+00 ( 10.499eV) + 0.3608215E+00 ( 9.819eV) + 0.3599239E+00 ( 9.794eV) + 0.3386750E+00 ( 9.216eV) + 0.3297738E+00 ( 8.974eV) + 0.3184725E+00 ( 8.666eV) + 0.2987846E+00 ( 8.130eV) + 0.2981875E+00 ( 8.114eV) + 0.2842492E+00 ( 7.735eV) + 0.2787480E+00 ( 7.585eV) + 0.2534081E+00 ( 6.896eV) + 0.2285679E+00 ( 6.220eV) + 0.2069057E+00 ( 5.630eV) + 0.2029688E+00 ( 5.523eV) + 0.1896394E+00 ( 5.160eV) + 0.1741289E+00 ( 4.738eV) + 0.1610269E+00 ( 4.382eV) + 0.1374349E+00 ( 3.740eV) + -0.7170164E-01 ( -1.951eV) + -0.7618188E-01 ( -2.073eV) + -0.1270205E+00 ( -3.456eV) + -0.1497182E+00 ( -4.074eV) + -0.1499521E+00 ( -4.080eV) + -0.1749467E+00 ( -4.761eV) + -0.1801997E+00 ( -4.904eV) + -0.2462887E+00 ( -6.702eV) + -0.2512775E+00 ( -6.838eV) + -0.2805234E+00 ( -7.633eV) + -0.3029452E+00 ( -8.244eV) + -0.4060382E+00 ( -11.049eV) + + Total PSPW energy : -0.2088879886E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307732E+01 + main loop : 0.129260E+02 + epilogue : 0.366809E-01 + total : 0.160400E+02 + cputime/step: 0.153881E+00 ( 84 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.102592E+00 0.122133E-02 + dot products : 0.255143E+01 0.303741E-01 + geodesic : 0.231149E+01 0.275177E-01 + ffm_dgemm : 0.436479E+00 0.519618E-02 + fmf_dgemm : 0.181438E+01 0.215997E-01 + m_diagonalize : 0.430090E-01 0.512012E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.298090E+00 0.354869E-02 + local pseudopotentials : 0.577927E-03 0.688008E-05 + non-local pseudopotentials : 0.336828E+01 0.400986E-01 + hartree potentials : 0.128579E-01 0.153070E-03 + ion-ion interaction : 0.118724E+01 0.141338E-01 + structure factors : 0.101256E+00 0.120542E-02 + phase factors : 0.588894E-04 0.701064E-06 + masking and packing : 0.373828E+00 0.445033E-02 + queue fft : 0.385568E+01 0.459010E-01 + queue fft (serial) : 0.209563E+01 0.249480E-01 + queue fft (message passing): 0.143865E+01 0.171268E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:59:35 2011 <<< + Line search: + step= 0.23 grad=-2.6D-02 hess= 4.6D-01 energy= -208.887989 mode=bracket + new step= 0.03 predicted energy= -208.906976 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:59:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.280 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.076 gamma= 92.824 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486081 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:59:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088963607E+03 -0.23419E-04 0.22784E-02 + 20 -0.2088964049E+03 -0.34008E-06 0.17184E-05 + 30 -0.2088964056E+03 -0.82128E-08 0.24945E-07 + 40 -0.2088964057E+03 -0.75197E-09 0.25979E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:59:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964057E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260752711E+02 ( 0.47099E+00/electron) + hartree energy : 0.4596573277E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260828705E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009632956E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483927516E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454732651E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210042282E+01 ( -0.87709E-01/electron) + V_Coul (planewave) : 0.9193146553E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803338268E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476507318E+00 + + orbital energies: + 0.6143680E+00 ( 16.718eV) + 0.5952533E+00 ( 16.198eV) + 0.5782980E+00 ( 15.736eV) + 0.5674022E+00 ( 15.440eV) + 0.5565498E+00 ( 15.145eV) + 0.5361732E+00 ( 14.590eV) + 0.5249028E+00 ( 14.283eV) + 0.5209862E+00 ( 14.177eV) + 0.4954570E+00 ( 13.482eV) + 0.4878154E+00 ( 13.274eV) + 0.4720999E+00 ( 12.847eV) + 0.4573639E+00 ( 12.446eV) + 0.4538200E+00 ( 12.349eV) + 0.4341380E+00 ( 11.814eV) + 0.4290866E+00 ( 11.676eV) + 0.4160349E+00 ( 11.321eV) + 0.4109685E+00 ( 11.183eV) + 0.3996743E+00 ( 10.876eV) + 0.3841920E+00 ( 10.454eV) + 0.3592039E+00 ( 9.775eV) + 0.3572680E+00 ( 9.722eV) + 0.3377972E+00 ( 9.192eV) + 0.3279570E+00 ( 8.924eV) + 0.3165073E+00 ( 8.613eV) + 0.2977006E+00 ( 8.101eV) + 0.2975059E+00 ( 8.096eV) + 0.2833664E+00 ( 7.711eV) + 0.2782472E+00 ( 7.572eV) + 0.2527682E+00 ( 6.878eV) + 0.2272424E+00 ( 6.184eV) + 0.2055969E+00 ( 5.595eV) + 0.2021822E+00 ( 5.502eV) + 0.1884743E+00 ( 5.129eV) + 0.1728991E+00 ( 4.705eV) + 0.1589804E+00 ( 4.326eV) + 0.1359894E+00 ( 3.700eV) + -0.7302116E-01 ( -1.987eV) + -0.7754340E-01 ( -2.110eV) + -0.1290495E+00 ( -3.512eV) + -0.1512356E+00 ( -4.115eV) + -0.1520062E+00 ( -4.136eV) + -0.1760150E+00 ( -4.790eV) + -0.1818263E+00 ( -4.948eV) + -0.2467969E+00 ( -6.716eV) + -0.2516400E+00 ( -6.848eV) + -0.2812680E+00 ( -7.654eV) + -0.3035687E+00 ( -8.261eV) + -0.4065364E+00 ( -11.063eV) + + Total PSPW energy : -0.2088964057E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308138E+01 + main loop : 0.129306E+02 + epilogue : 0.375171E-01 + total : 0.160495E+02 + cputime/step: 0.152125E+00 ( 85 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.103218E+00 0.121433E-02 + dot products : 0.256762E+01 0.302073E-01 + geodesic : 0.229360E+01 0.269835E-01 + ffm_dgemm : 0.437670E+00 0.514905E-02 + fmf_dgemm : 0.182217E+01 0.214373E-01 + m_diagonalize : 0.427120E-01 0.502494E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.301212E+00 0.354367E-02 + local pseudopotentials : 0.617027E-03 0.725914E-05 + non-local pseudopotentials : 0.337587E+01 0.397161E-01 + hartree potentials : 0.125828E-01 0.148033E-03 + ion-ion interaction : 0.118479E+01 0.139387E-01 + structure factors : 0.101574E+00 0.119499E-02 + phase factors : 0.648499E-04 0.762939E-06 + masking and packing : 0.377279E+00 0.443858E-02 + queue fft : 0.384526E+01 0.452383E-01 + queue fft (serial) : 0.210362E+01 0.247485E-01 + queue fft (message passing): 0.142661E+01 0.167837E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:59:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:59:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995867005140 47.99999999999999 4.1329948601287470E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.098 gamma= 92.778 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496768 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:59:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991426E+03 -0.46816E-06 0.28408E-04 + 20 -0.2088991434E+03 -0.59288E-08 0.27677E-07 + 30 -0.2088991434E+03 -0.88851E-09 0.24570E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:00:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991434E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259280790E+02 ( 0.47068E+00/electron) + hartree energy : 0.4596194934E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260550598E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009542450E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483830210E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454736624E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210700377E+01 ( -0.87723E-01/electron) + V_Coul (planewave) : 0.9192389868E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802974901E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477399386E+00 + + orbital energies: + 0.6142599E+00 ( 16.715eV) + 0.5949840E+00 ( 16.190eV) + 0.5782760E+00 ( 15.736eV) + 0.5674539E+00 ( 15.441eV) + 0.5563932E+00 ( 15.140eV) + 0.5359228E+00 ( 14.583eV) + 0.5245776E+00 ( 14.275eV) + 0.5207296E+00 ( 14.170eV) + 0.4952203E+00 ( 13.476eV) + 0.4876446E+00 ( 13.270eV) + 0.4717458E+00 ( 12.837eV) + 0.4570464E+00 ( 12.437eV) + 0.4537021E+00 ( 12.346eV) + 0.4338702E+00 ( 11.806eV) + 0.4290291E+00 ( 11.675eV) + 0.4157607E+00 ( 11.314eV) + 0.4108887E+00 ( 11.181eV) + 0.3994300E+00 ( 10.869eV) + 0.3840471E+00 ( 10.451eV) + 0.3589406E+00 ( 9.767eV) + 0.3569686E+00 ( 9.714eV) + 0.3375859E+00 ( 9.186eV) + 0.3278520E+00 ( 8.921eV) + 0.3162614E+00 ( 8.606eV) + 0.2976071E+00 ( 8.098eV) + 0.2974351E+00 ( 8.094eV) + 0.2832851E+00 ( 7.709eV) + 0.2781820E+00 ( 7.570eV) + 0.2527324E+00 ( 6.877eV) + 0.2270589E+00 ( 6.179eV) + 0.2055916E+00 ( 5.594eV) + 0.2020541E+00 ( 5.498eV) + 0.1883847E+00 ( 5.126eV) + 0.1726998E+00 ( 4.699eV) + 0.1588225E+00 ( 4.322eV) + 0.1358304E+00 ( 3.696eV) + -0.7317458E-01 ( -1.991eV) + -0.7768076E-01 ( -2.114eV) + -0.1292688E+00 ( -3.518eV) + -0.1513881E+00 ( -4.120eV) + -0.1521993E+00 ( -4.142eV) + -0.1761100E+00 ( -4.792eV) + -0.1819762E+00 ( -4.952eV) + -0.2468713E+00 ( -6.718eV) + -0.2516859E+00 ( -6.849eV) + -0.2813290E+00 ( -7.655eV) + -0.3036156E+00 ( -8.262eV) + -0.4065709E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991434E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306559E+01 + main loop : 0.909697E+01 + epilogue : 0.377419E-01 + total : 0.122003E+02 + cputime/step: 0.159596E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.704074E-01 0.123522E-02 + dot products : 0.183503E+01 0.321935E-01 + geodesic : 0.158199E+01 0.277543E-01 + ffm_dgemm : 0.304096E+00 0.533502E-02 + fmf_dgemm : 0.126478E+01 0.221891E-01 + m_diagonalize : 0.298705E-01 0.524044E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201331E+00 0.353212E-02 + local pseudopotentials : 0.587940E-03 0.103147E-04 + non-local pseudopotentials : 0.241327E+01 0.423380E-01 + hartree potentials : 0.909543E-02 0.159569E-03 + ion-ion interaction : 0.885742E+00 0.155393E-01 + structure factors : 0.745621E-01 0.130811E-02 + phase factors : 0.681877E-04 0.119628E-05 + masking and packing : 0.259275E+00 0.454869E-02 + queue fft : 0.261376E+01 0.458555E-01 + queue fft (serial) : 0.140706E+01 0.246853E-01 + queue fft (message passing): 0.985796E+00 0.172947E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:00:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:00:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995900012248 48.00000000000001 4.0999877519709571E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.271 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.112 gamma= 92.747 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503930 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:00:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005846E+03 -0.46792E-06 0.30482E-04 + 20 -0.2089005855E+03 -0.55847E-08 0.23813E-07 + 30 -0.2089005855E+03 -0.86634E-09 0.24301E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:00:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005855E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258203206E+02 ( 0.47046E+00/electron) + hartree energy : 0.4595805661E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260358852E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009481909E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483753275E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454720334E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210156829E+01 ( -0.87712E-01/electron) + V_Coul (planewave) : 0.9191611322E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802721847E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478046692E+00 + + orbital energies: + 0.6142074E+00 ( 16.714eV) + 0.5946784E+00 ( 16.182eV) + 0.5784702E+00 ( 15.741eV) + 0.5674986E+00 ( 15.443eV) + 0.5561579E+00 ( 15.134eV) + 0.5353598E+00 ( 14.568eV) + 0.5243927E+00 ( 14.270eV) + 0.5205125E+00 ( 14.164eV) + 0.4952138E+00 ( 13.476eV) + 0.4876796E+00 ( 13.271eV) + 0.4717205E+00 ( 12.836eV) + 0.4568925E+00 ( 12.433eV) + 0.4536966E+00 ( 12.346eV) + 0.4337447E+00 ( 11.803eV) + 0.4291287E+00 ( 11.677eV) + 0.4154824E+00 ( 11.306eV) + 0.4107143E+00 ( 11.176eV) + 0.3993678E+00 ( 10.867eV) + 0.3839231E+00 ( 10.447eV) + 0.3587933E+00 ( 9.763eV) + 0.3567538E+00 ( 9.708eV) + 0.3374596E+00 ( 9.183eV) + 0.3277954E+00 ( 8.920eV) + 0.3159896E+00 ( 8.599eV) + 0.2973974E+00 ( 8.093eV) + 0.2973227E+00 ( 8.091eV) + 0.2831104E+00 ( 7.704eV) + 0.2782099E+00 ( 7.571eV) + 0.2527491E+00 ( 6.878eV) + 0.2271232E+00 ( 6.180eV) + 0.2055714E+00 ( 5.594eV) + 0.2019115E+00 ( 5.494eV) + 0.1882048E+00 ( 5.121eV) + 0.1725643E+00 ( 4.696eV) + 0.1585360E+00 ( 4.314eV) + 0.1356312E+00 ( 3.691eV) + -0.7327983E-01 ( -1.994eV) + -0.7776122E-01 ( -2.116eV) + -0.1293965E+00 ( -3.521eV) + -0.1514996E+00 ( -4.123eV) + -0.1523404E+00 ( -4.145eV) + -0.1762076E+00 ( -4.795eV) + -0.1821016E+00 ( -4.955eV) + -0.2469305E+00 ( -6.719eV) + -0.2517239E+00 ( -6.850eV) + -0.2813843E+00 ( -7.657eV) + -0.3036818E+00 ( -8.264eV) + -0.4066418E+00 ( -11.065eV) + + Total PSPW energy : -0.2089005855E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306387E+01 + main loop : 0.911172E+01 + epilogue : 0.377319E-01 + total : 0.122133E+02 + cputime/step: 0.159855E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.708637E-01 0.124322E-02 + dot products : 0.185094E+01 0.324726E-01 + geodesic : 0.157410E+01 0.276159E-01 + ffm_dgemm : 0.305266E+00 0.535554E-02 + fmf_dgemm : 0.125684E+01 0.220498E-01 + m_diagonalize : 0.298197E-01 0.523153E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201088E+00 0.352785E-02 + local pseudopotentials : 0.594854E-03 0.104360E-04 + non-local pseudopotentials : 0.242848E+01 0.426049E-01 + hartree potentials : 0.908232E-02 0.159339E-03 + ion-ion interaction : 0.886008E+00 0.155440E-01 + structure factors : 0.748899E-01 0.131386E-02 + phase factors : 0.689030E-04 0.120882E-05 + masking and packing : 0.259663E+00 0.455550E-02 + queue fft : 0.261826E+01 0.459344E-01 + queue fft (serial) : 0.140871E+01 0.247142E-01 + queue fft (message passing): 0.988518E+00 0.173424E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:00:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:00:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995443518268 48.00000000000000 4.5564817320098427E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.098 gamma= 92.778 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496768 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:00:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991459E+03 -0.46084E-06 0.29367E-04 + 20 -0.2088991467E+03 -0.51830E-08 0.23004E-07 + 30 -0.2088991467E+03 -0.69193E-09 0.21617E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:00:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991467E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259285869E+02 ( 0.47068E+00/electron) + hartree energy : 0.4596150529E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260548043E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009547344E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483829179E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454727131E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210642083E+01 ( -0.87722E-01/electron) + V_Coul (planewave) : 0.9192301058E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802971466E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477394905E+00 + + orbital energies: + 0.6142617E+00 ( 16.715eV) + 0.5949765E+00 ( 16.190eV) + 0.5782774E+00 ( 15.736eV) + 0.5674501E+00 ( 15.441eV) + 0.5563896E+00 ( 15.140eV) + 0.5359242E+00 ( 14.583eV) + 0.5245780E+00 ( 14.275eV) + 0.5207364E+00 ( 14.170eV) + 0.4952183E+00 ( 13.476eV) + 0.4876442E+00 ( 13.270eV) + 0.4717512E+00 ( 12.837eV) + 0.4570404E+00 ( 12.437eV) + 0.4537006E+00 ( 12.346eV) + 0.4338742E+00 ( 11.806eV) + 0.4290304E+00 ( 11.675eV) + 0.4157568E+00 ( 11.313eV) + 0.4108886E+00 ( 11.181eV) + 0.3994318E+00 ( 10.869eV) + 0.3840465E+00 ( 10.451eV) + 0.3589432E+00 ( 9.767eV) + 0.3569629E+00 ( 9.714eV) + 0.3375898E+00 ( 9.186eV) + 0.3278508E+00 ( 8.921eV) + 0.3162604E+00 ( 8.606eV) + 0.2976070E+00 ( 8.098eV) + 0.2974350E+00 ( 8.094eV) + 0.2832894E+00 ( 7.709eV) + 0.2781888E+00 ( 7.570eV) + 0.2527338E+00 ( 6.877eV) + 0.2270598E+00 ( 6.179eV) + 0.2055926E+00 ( 5.595eV) + 0.2020538E+00 ( 5.498eV) + 0.1883867E+00 ( 5.126eV) + 0.1727081E+00 ( 4.700eV) + 0.1588144E+00 ( 4.322eV) + 0.1358313E+00 ( 3.696eV) + -0.7317593E-01 ( -1.991eV) + -0.7767823E-01 ( -2.114eV) + -0.1292731E+00 ( -3.518eV) + -0.1513910E+00 ( -4.120eV) + -0.1521982E+00 ( -4.142eV) + -0.1761056E+00 ( -4.792eV) + -0.1819704E+00 ( -4.952eV) + -0.2468708E+00 ( -6.718eV) + -0.2516842E+00 ( -6.849eV) + -0.2813304E+00 ( -7.655eV) + -0.3036082E+00 ( -8.262eV) + -0.4065695E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991467E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306480E+01 + main loop : 0.897679E+01 + epilogue : 0.383291E-01 + total : 0.120799E+02 + cputime/step: 0.160300E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.692241E-01 0.123614E-02 + dot products : 0.180015E+01 0.321455E-01 + geodesic : 0.152583E+01 0.272470E-01 + ffm_dgemm : 0.307880E+00 0.549786E-02 + fmf_dgemm : 0.125684E+01 0.224436E-01 + m_diagonalize : 0.299830E-01 0.535411E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198555E+00 0.354562E-02 + local pseudopotentials : 0.588894E-03 0.105160E-04 + non-local pseudopotentials : 0.239287E+01 0.427299E-01 + hartree potentials : 0.866747E-02 0.154776E-03 + ion-ion interaction : 0.889061E+00 0.158761E-01 + structure factors : 0.738220E-01 0.131825E-02 + phase factors : 0.672340E-04 0.120061E-05 + masking and packing : 0.256603E+00 0.458220E-02 + queue fft : 0.257956E+01 0.460636E-01 + queue fft (serial) : 0.138965E+01 0.248152E-01 + queue fft (message passing): 0.973627E+00 0.173862E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:00:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:00:27 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.098 gamma= 92.778 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496768 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:00:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991532E+03 -0.19712E-08 0.52077E-06 + 20 -0.2088991532E+03 -0.76986E-09 0.24941E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:00:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991532E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259294627E+02 ( 0.47069E+00/electron) + hartree energy : 0.4596060350E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260542593E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009557123E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483826977E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454707856E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4210530660E+01 ( -0.87719E-01/electron) + V_Coul (planewave) : 0.9192120701E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802964224E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477386742E+00 + + orbital energies: + 0.6142647E+00 ( 16.715eV) + 0.5949620E+00 ( 16.190eV) + 0.5782804E+00 ( 15.736eV) + 0.5674423E+00 ( 15.441eV) + 0.5563816E+00 ( 15.140eV) + 0.5359270E+00 ( 14.583eV) + 0.5245785E+00 ( 14.275eV) + 0.5207499E+00 ( 14.170eV) + 0.4952142E+00 ( 13.476eV) + 0.4876429E+00 ( 13.270eV) + 0.4717616E+00 ( 12.837eV) + 0.4570285E+00 ( 12.436eV) + 0.4536980E+00 ( 12.346eV) + 0.4338814E+00 ( 11.807eV) + 0.4290325E+00 ( 11.675eV) + 0.4157497E+00 ( 11.313eV) + 0.4108885E+00 ( 11.181eV) + 0.3994359E+00 ( 10.869eV) + 0.3840458E+00 ( 10.450eV) + 0.3589475E+00 ( 9.768eV) + 0.3569521E+00 ( 9.713eV) + 0.3375974E+00 ( 9.187eV) + 0.3278477E+00 ( 8.921eV) + 0.3162588E+00 ( 8.606eV) + 0.2976063E+00 ( 8.098eV) + 0.2974350E+00 ( 8.094eV) + 0.2832974E+00 ( 7.709eV) + 0.2782023E+00 ( 7.570eV) + 0.2527367E+00 ( 6.877eV) + 0.2270614E+00 ( 6.179eV) + 0.2055946E+00 ( 5.595eV) + 0.2020526E+00 ( 5.498eV) + 0.1883909E+00 ( 5.126eV) + 0.1727239E+00 ( 4.700eV) + 0.1587979E+00 ( 4.321eV) + 0.1358325E+00 ( 3.696eV) + -0.7317846E-01 ( -1.991eV) + -0.7767361E-01 ( -2.114eV) + -0.1292811E+00 ( -3.518eV) + -0.1513965E+00 ( -4.120eV) + -0.1521958E+00 ( -4.141eV) + -0.1760972E+00 ( -4.792eV) + -0.1819596E+00 ( -4.951eV) + -0.2468689E+00 ( -6.718eV) + -0.2516809E+00 ( -6.849eV) + -0.2813340E+00 ( -7.656eV) + -0.3035937E+00 ( -8.261eV) + -0.4065673E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991532E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224229E+00 + main loop : 0.470734E+01 + epilogue : 0.380089E-01 + total : 0.496958E+01 + cputime/step: 0.168119E+00 ( 28 evalulations, 12 linesearches) + + +Time spent doing total step + FFTs : 0.359511E-01 0.128397E-02 + dot products : 0.919628E+00 0.328439E-01 + geodesic : 0.763860E+00 0.272807E-01 + ffm_dgemm : 0.149057E+00 0.532348E-02 + fmf_dgemm : 0.602526E+00 0.215188E-01 + m_diagonalize : 0.145721E-01 0.520434E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.992711E-01 0.354539E-02 + local pseudopotentials : 0.576973E-03 0.206062E-04 + non-local pseudopotentials : 0.122628E+01 0.437958E-01 + hartree potentials : 0.434947E-02 0.155338E-03 + ion-ion interaction : 0.596005E+00 0.212859E-01 + structure factors : 0.439441E-01 0.156943E-02 + phase factors : 0.667572E-04 0.238419E-05 + masking and packing : 0.133036E+00 0.475129E-02 + queue fft : 0.128337E+01 0.458347E-01 + queue fft (serial) : 0.694231E+00 0.247940E-01 + queue fft (message passing): 0.482021E+00 0.172150E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:00:32 2011 <<< +warning: line search wanted E= -208.906976 found E= -208.896406 Giving up search, set alpha= 0.00 + + -------- + Step 171 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06204211 5.24413597 3.33494487 + 2 Si 14.0000 4.11580391 5.44191010 7.50707784 + 3 Si 14.0000 1.09437415 9.73278771 4.37991566 + 4 Si 14.0000 4.08347186 0.95325837 6.46210705 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79896056 7.61501426 8.96598062 + 7 Mg 12.0000 4.37888546 3.07103181 1.87604209 + 8 O 8.0000 1.00138449 8.18811948 1.87130439 + 9 O 8.0000 4.17646153 2.49792660 8.97071832 + 10 O 8.0000 3.57229838 6.66389511 4.34250878 + 11 O 8.0000 1.60554764 4.02215097 6.49951393 + 12 O 8.0000 1.60411490 4.40261062 0.47253015 + 13 O 8.0000 3.57373112 6.28343545 10.36949256 + 14 O 8.0000 1.71995593 1.35497533 2.72312475 + 15 O 8.0000 3.45789009 9.33107075 8.11889796 + 16 O 8.0000 4.51052975 10.30335564 3.95711237 + 17 O 8.0000 0.66731627 0.38269043 6.88491034 + 18 O 8.0000 -0.01947144 7.30355077 5.85522974 + 19 O 8.0000 5.19731745 3.38249530 4.98679297 + 20 H 1.0000 4.44343981 7.11805663 2.64213668 + 21 H 1.0000 0.73440620 3.56798944 8.19988603 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.274 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.101 gamma= 92.770 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:00:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.101 gamma= 92.770 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62498556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:00:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089066978E+03 -0.15303E-06 0.12763E-04 + 20 -0.2089066981E+03 -0.17380E-08 0.74338E-08 + 30 -0.2089066981E+03 -0.73736E-09 0.21564E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:00:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089066981E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258882008E+02 ( 0.47060E+00/electron) + hartree energy : 0.4596734657E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260643326E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009527330E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483983906E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454933763E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219892661E+01 ( -0.87914E-01/electron) + V_Coul (planewave) : 0.9193469313E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803099471E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477825805E+00 + + orbital energies: + 0.6141951E+00 ( 16.713eV) + 0.5948698E+00 ( 16.187eV) + 0.5783566E+00 ( 15.738eV) + 0.5674130E+00 ( 15.440eV) + 0.5562252E+00 ( 15.136eV) + 0.5354353E+00 ( 14.570eV) + 0.5244065E+00 ( 14.270eV) + 0.5206246E+00 ( 14.167eV) + 0.4951630E+00 ( 13.474eV) + 0.4877350E+00 ( 13.272eV) + 0.4717951E+00 ( 12.838eV) + 0.4570104E+00 ( 12.436eV) + 0.4536546E+00 ( 12.345eV) + 0.4337904E+00 ( 11.804eV) + 0.4291321E+00 ( 11.677eV) + 0.4156377E+00 ( 11.310eV) + 0.4107936E+00 ( 11.178eV) + 0.3994321E+00 ( 10.869eV) + 0.3840279E+00 ( 10.450eV) + 0.3588719E+00 ( 9.765eV) + 0.3569082E+00 ( 9.712eV) + 0.3374858E+00 ( 9.184eV) + 0.3278574E+00 ( 8.922eV) + 0.3161343E+00 ( 8.603eV) + 0.2973952E+00 ( 8.093eV) + 0.2973838E+00 ( 8.092eV) + 0.2831861E+00 ( 7.706eV) + 0.2782346E+00 ( 7.571eV) + 0.2527905E+00 ( 6.879eV) + 0.2270286E+00 ( 6.178eV) + 0.2055898E+00 ( 5.594eV) + 0.2019592E+00 ( 5.496eV) + 0.1882900E+00 ( 5.124eV) + 0.1726666E+00 ( 4.699eV) + 0.1587073E+00 ( 4.319eV) + 0.1357417E+00 ( 3.694eV) + -0.7313731E-01 ( -1.990eV) + -0.7763157E-01 ( -2.112eV) + -0.1292459E+00 ( -3.517eV) + -0.1513499E+00 ( -4.118eV) + -0.1521651E+00 ( -4.141eV) + -0.1761020E+00 ( -4.792eV) + -0.1819705E+00 ( -4.952eV) + -0.2468254E+00 ( -6.717eV) + -0.2516302E+00 ( -6.847eV) + -0.2812957E+00 ( -7.655eV) + -0.3036039E+00 ( -8.262eV) + -0.4065614E+00 ( -11.063eV) + + Total PSPW energy : -0.2089066981E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00086 -0.00523 0.00989 ) + 2 Si ( -0.00086 0.00523 -0.00989 ) + 3 Si ( 0.00227 0.00562 -0.00566 ) + 4 Si ( -0.00227 -0.00562 0.00566 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01078 0.00282 -0.00049 ) + 7 Mg ( 0.01078 -0.00282 0.00049 ) + 8 O ( 0.01662 0.00240 0.00553 ) + 9 O ( -0.01662 -0.00240 -0.00553 ) + 10 O ( 0.00757 -0.00175 0.00217 ) + 11 O ( -0.00757 0.00175 -0.00217 ) + 12 O ( 0.00224 -0.02080 -0.00742 ) + 13 O ( -0.00224 0.02080 0.00742 ) + 14 O ( 0.00333 -0.00237 0.02113 ) + 15 O ( -0.00333 0.00237 -0.02113 ) + 16 O ( -0.04090 -0.02007 0.02465 ) + 17 O ( 0.04090 0.02007 -0.02465 ) + 18 O ( 0.00830 0.00338 -0.01657 ) + 19 O ( -0.00830 -0.00338 0.01657 ) + 20 H ( 0.00351 0.01083 -0.00528 ) + 21 H ( -0.00351 -0.01083 0.00528 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.984720E-01 + |F|/nion = 0.468914E-02 + max|Fatom|= 0.518015E-01 ( 2.664eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04732 0.03224 -0.03130 ) + ( 0.04720 0.02087 -0.02491 ) + ( -0.02612 -0.01963 0.07776 ) + =================================================== + |S| = 0.12106E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04162 + dE/db = 0.02055 + dE/dc = 0.08113 + dE/dalpha = 0.25941 + dE/dbeta = 0.21279 + dE/dgamma = -0.32407 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306051E+01 + main loop : 0.129144E+02 + epilogue : 0.364909E-01 + total : 0.160114E+02 + cputime/step: 0.253224E+00 ( 51 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.901020E-01 0.176671E-02 + dot products : 0.189433E+01 0.371437E-01 + geodesic : 0.143220E+01 0.280824E-01 + ffm_dgemm : 0.266509E+00 0.522566E-02 + fmf_dgemm : 0.107970E+01 0.211705E-01 + m_diagonalize : 0.260491E-01 0.510767E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.180822E+00 0.354553E-02 + local pseudopotentials : 0.439501E-02 0.861766E-04 + non-local pseudopotentials : 0.248923E+01 0.488085E-01 + hartree potentials : 0.778484E-02 0.152644E-03 + ion-ion interaction : 0.184216E+01 0.361207E-01 + structure factors : 0.877011E-01 0.171963E-02 + phase factors : 0.708103E-04 0.138844E-05 + masking and packing : 0.250042E+00 0.490278E-02 + queue fft : 0.234366E+01 0.459542E-01 + queue fft (serial) : 0.127226E+01 0.249462E-01 + queue fft (message passing): 0.872892E+00 0.171155E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:00:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 171 -208.90669806 -9.2D-05 0.29844 0.10539 0.00012 0.00086 13952.7 + ok ok + + Limiting step in negative mode 1 eval=-2.3D-01 grad=-2.5D-02 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.42 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:00:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967104316892 48.00000000000001 3.2895683108336016E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.531 -0.321 0.881 > + a2=< -0.084 10.949 0.043 > + a3=< -1.289 0.012 9.959 > + reciprocal: b1=< 0.946 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.084 -0.003 0.620 > + lattice: a= 6.598 b= 10.949 c= 10.042 + alpha= 89.655 beta= 89.698 gamma= 93.191 + omega= 724.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62374362 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:00:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088901350E+03 -0.49898E-04 0.53868E-02 + 20 -0.2088902289E+03 -0.70246E-06 0.34198E-05 + 30 -0.2088902303E+03 -0.16822E-07 0.48614E-07 + 40 -0.2088902303E+03 -0.91489E-09 0.69633E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:01:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088902303E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2277264435E+02 ( 0.47443E+00/electron) + hartree energy : 0.4603251462E+02 ( 0.95901E+00/electron) + exc-corr energy : -0.5264148189E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2010656953E+03 ( -0.95746E+01/ion) + + kinetic (planewave) : 0.1485350525E+03 ( 0.30945E+01/electron) + V_local (planewave) : -0.1455353606E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4215259646E+01 ( -0.87818E-01/electron) + V_Coul (planewave) : 0.9206502923E+02 ( 0.19180E+01/electron) + V_xc. (planewave) : -0.6807681710E+02 ( -0.14183E+01/electron) + Virial Coefficient : -0.8466850486E+00 + + orbital energies: + 0.6164582E+00 ( 16.775eV) + 0.5981327E+00 ( 16.276eV) + 0.5796175E+00 ( 15.772eV) + 0.5689648E+00 ( 15.482eV) + 0.5581917E+00 ( 15.189eV) + 0.5356732E+00 ( 14.577eV) + 0.5270311E+00 ( 14.341eV) + 0.5228790E+00 ( 14.228eV) + 0.4977952E+00 ( 13.546eV) + 0.4901341E+00 ( 13.337eV) + 0.4759743E+00 ( 12.952eV) + 0.4601583E+00 ( 12.522eV) + 0.4552061E+00 ( 12.387eV) + 0.4375525E+00 ( 11.907eV) + 0.4293843E+00 ( 11.684eV) + 0.4183340E+00 ( 11.384eV) + 0.4119921E+00 ( 11.211eV) + 0.4024909E+00 ( 10.952eV) + 0.3864843E+00 ( 10.517eV) + 0.3612250E+00 ( 9.830eV) + 0.3601998E+00 ( 9.802eV) + 0.3387574E+00 ( 9.218eV) + 0.3294914E+00 ( 8.966eV) + 0.3193792E+00 ( 8.691eV) + 0.2990280E+00 ( 8.137eV) + 0.2986452E+00 ( 8.127eV) + 0.2841001E+00 ( 7.731eV) + 0.2792006E+00 ( 7.597eV) + 0.2536634E+00 ( 6.903eV) + 0.2287965E+00 ( 6.226eV) + 0.2079052E+00 ( 5.657eV) + 0.2029635E+00 ( 5.523eV) + 0.1901250E+00 ( 5.174eV) + 0.1746162E+00 ( 4.752eV) + 0.1607555E+00 ( 4.374eV) + 0.1380813E+00 ( 3.757eV) + -0.7165999E-01 ( -1.950eV) + -0.7546499E-01 ( -2.054eV) + -0.1274880E+00 ( -3.469eV) + -0.1491719E+00 ( -4.059eV) + -0.1491776E+00 ( -4.059eV) + -0.1746466E+00 ( -4.752eV) + -0.1797290E+00 ( -4.891eV) + -0.2460694E+00 ( -6.696eV) + -0.2511587E+00 ( -6.834eV) + -0.2804458E+00 ( -7.631eV) + -0.3020268E+00 ( -8.219eV) + -0.4060267E+00 ( -11.049eV) + + Total PSPW energy : -0.2088902303E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.311394E+01 + main loop : 0.131244E+02 + epilogue : 0.366840E-01 + total : 0.162750E+02 + cputime/step: 0.160053E+00 ( 82 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.100922E+00 0.123075E-02 + dot products : 0.263601E+01 0.321465E-01 + geodesic : 0.238464E+01 0.290810E-01 + ffm_dgemm : 0.451413E+00 0.550504E-02 + fmf_dgemm : 0.187546E+01 0.228714E-01 + m_diagonalize : 0.439687E-01 0.536203E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290667E+00 0.354471E-02 + local pseudopotentials : 0.584841E-03 0.713220E-05 + non-local pseudopotentials : 0.345575E+01 0.421433E-01 + hartree potentials : 0.132291E-01 0.161331E-03 + ion-ion interaction : 0.118566E+01 0.144593E-01 + structure factors : 0.103869E+00 0.126669E-02 + phase factors : 0.560284E-04 0.683273E-06 + masking and packing : 0.371630E+00 0.453208E-02 + queue fft : 0.382189E+01 0.466084E-01 + queue fft (serial) : 0.204846E+01 0.249813E-01 + queue fft (message passing): 0.144794E+01 0.176578E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:01:04 2011 <<< + Line search: + step= 0.42 grad=-1.8D-02 hess= 1.4D-01 energy= -208.890230 mode=bracket + new step= 0.07 predicted energy= -208.907324 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:01:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.282 0.849 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.613 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.036 gamma= 92.838 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62478092 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:01:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088969430E+03 -0.35233E-04 0.38531E-02 + 20 -0.2088970103E+03 -0.52313E-06 0.24542E-05 + 30 -0.2088970114E+03 -0.13078E-07 0.37387E-07 + 40 -0.2088970114E+03 -0.97700E-09 0.49079E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:01:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088970114E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2262018949E+02 ( 0.47125E+00/electron) + hartree energy : 0.4597170532E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5261073201E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009713495E+03 ( -0.95701E+01/ion) + + kinetic (planewave) : 0.1484053379E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1454797448E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4212228281E+01 ( -0.87755E-01/electron) + V_Coul (planewave) : 0.9194341065E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803658595E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475783297E+00 + + orbital energies: + 0.6145311E+00 ( 16.722eV) + 0.5954004E+00 ( 16.202eV) + 0.5784408E+00 ( 15.740eV) + 0.5674895E+00 ( 15.442eV) + 0.5566420E+00 ( 15.147eV) + 0.5360991E+00 ( 14.588eV) + 0.5251092E+00 ( 14.289eV) + 0.5211020E+00 ( 14.180eV) + 0.4956313E+00 ( 13.487eV) + 0.4879462E+00 ( 13.278eV) + 0.4724007E+00 ( 12.855eV) + 0.4575222E+00 ( 12.450eV) + 0.4539564E+00 ( 12.353eV) + 0.4344441E+00 ( 11.822eV) + 0.4291451E+00 ( 11.678eV) + 0.4161473E+00 ( 11.324eV) + 0.4110388E+00 ( 11.185eV) + 0.3998984E+00 ( 10.882eV) + 0.3843824E+00 ( 10.460eV) + 0.3593649E+00 ( 9.779eV) + 0.3574632E+00 ( 9.727eV) + 0.3378619E+00 ( 9.194eV) + 0.3280117E+00 ( 8.926eV) + 0.3167679E+00 ( 8.620eV) + 0.2977976E+00 ( 8.104eV) + 0.2976092E+00 ( 8.098eV) + 0.2833966E+00 ( 7.712eV) + 0.2783642E+00 ( 7.575eV) + 0.2528507E+00 ( 6.880eV) + 0.2273586E+00 ( 6.187eV) + 0.2058243E+00 ( 5.601eV) + 0.2022258E+00 ( 5.503eV) + 0.1886135E+00 ( 5.132eV) + 0.1730342E+00 ( 4.709eV) + 0.1590526E+00 ( 4.328eV) + 0.1361873E+00 ( 3.706eV) + -0.7293035E-01 ( -1.985eV) + -0.7733324E-01 ( -2.104eV) + -0.1290081E+00 ( -3.511eV) + -0.1510538E+00 ( -4.110eV) + -0.1517479E+00 ( -4.129eV) + -0.1759014E+00 ( -4.787eV) + -0.1816471E+00 ( -4.943eV) + -0.2467254E+00 ( -6.714eV) + -0.2515972E+00 ( -6.846eV) + -0.2811982E+00 ( -7.652eV) + -0.3033742E+00 ( -8.255eV) + -0.4064997E+00 ( -11.062eV) + + Total PSPW energy : -0.2088970114E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306542E+01 + main loop : 0.132045E+02 + epilogue : 0.379071E-01 + total : 0.163078E+02 + cputime/step: 0.161031E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.100400E+00 0.122439E-02 + dot products : 0.277653E+01 0.338601E-01 + geodesic : 0.245369E+01 0.299231E-01 + ffm_dgemm : 0.440977E+00 0.537777E-02 + fmf_dgemm : 0.182714E+01 0.222822E-01 + m_diagonalize : 0.427947E-01 0.521887E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290704E+00 0.354518E-02 + local pseudopotentials : 0.590801E-03 0.720489E-05 + non-local pseudopotentials : 0.352278E+01 0.429607E-01 + hartree potentials : 0.125742E-01 0.153344E-03 + ion-ion interaction : 0.118733E+01 0.144797E-01 + structure factors : 0.105471E+00 0.128623E-02 + phase factors : 0.631809E-04 0.770499E-06 + masking and packing : 0.369554E+00 0.450676E-02 + queue fft : 0.378028E+01 0.461010E-01 + queue fft (serial) : 0.203406E+01 0.248056E-01 + queue fft (message passing): 0.142731E+01 0.174062E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:01:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:01:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995866210180 48.00000000000000 4.1337898196047718E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.085 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493422 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:01:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993671E+03 -0.10209E-05 0.82340E-04 + 20 -0.2088993690E+03 -0.13556E-07 0.64807E-07 + 30 -0.2088993691E+03 -0.90654E-09 0.74171E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:01:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993691E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259773485E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596426263E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260653651E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009574040E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483882616E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454763263E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211626507E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9192852526E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803109924E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477121128E+00 + + orbital energies: + 0.6143218E+00 ( 16.717eV) + 0.5950553E+00 ( 16.192eV) + 0.5783214E+00 ( 15.737eV) + 0.5674929E+00 ( 15.442eV) + 0.5564373E+00 ( 15.142eV) + 0.5359057E+00 ( 14.583eV) + 0.5246469E+00 ( 14.276eV) + 0.5207809E+00 ( 14.171eV) + 0.4952929E+00 ( 13.478eV) + 0.4877065E+00 ( 13.271eV) + 0.4718494E+00 ( 12.840eV) + 0.4571179E+00 ( 12.439eV) + 0.4537497E+00 ( 12.347eV) + 0.4339766E+00 ( 11.809eV) + 0.4290467E+00 ( 11.675eV) + 0.4158201E+00 ( 11.315eV) + 0.4109150E+00 ( 11.182eV) + 0.3995146E+00 ( 10.871eV) + 0.3841165E+00 ( 10.452eV) + 0.3590035E+00 ( 9.769eV) + 0.3570512E+00 ( 9.716eV) + 0.3376131E+00 ( 9.187eV) + 0.3278869E+00 ( 8.922eV) + 0.3163526E+00 ( 8.608eV) + 0.2976369E+00 ( 8.099eV) + 0.2974765E+00 ( 8.095eV) + 0.2833053E+00 ( 7.709eV) + 0.2782172E+00 ( 7.571eV) + 0.2527609E+00 ( 6.878eV) + 0.2271052E+00 ( 6.180eV) + 0.2056644E+00 ( 5.596eV) + 0.2020747E+00 ( 5.499eV) + 0.1884329E+00 ( 5.128eV) + 0.1727486E+00 ( 4.701eV) + 0.1588673E+00 ( 4.323eV) + 0.1358984E+00 ( 3.698eV) + -0.7313260E-01 ( -1.990eV) + -0.7760826E-01 ( -2.112eV) + -0.1292305E+00 ( -3.517eV) + -0.1513208E+00 ( -4.118eV) + -0.1521056E+00 ( -4.139eV) + -0.1760658E+00 ( -4.791eV) + -0.1819083E+00 ( -4.950eV) + -0.2468441E+00 ( -6.717eV) + -0.2516690E+00 ( -6.848eV) + -0.2813002E+00 ( -7.655eV) + -0.3035570E+00 ( -8.260eV) + -0.4065538E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993691E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307717E+01 + main loop : 0.994699E+01 + epilogue : 0.375090E-01 + total : 0.130617E+02 + cputime/step: 0.157889E+00 ( 63 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.780692E-01 0.123919E-02 + dot products : 0.202670E+01 0.321698E-01 + geodesic : 0.172826E+01 0.274327E-01 + ffm_dgemm : 0.331537E+00 0.526250E-02 + fmf_dgemm : 0.138533E+01 0.219894E-01 + m_diagonalize : 0.324416E-01 0.514946E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.223253E+00 0.354369E-02 + local pseudopotentials : 0.591040E-03 0.938158E-05 + non-local pseudopotentials : 0.266673E+01 0.423290E-01 + hartree potentials : 0.961661E-02 0.152645E-03 + ion-ion interaction : 0.890644E+00 0.141372E-01 + structure factors : 0.792899E-01 0.125857E-02 + phase factors : 0.758171E-04 0.120345E-05 + masking and packing : 0.288285E+00 0.457596E-02 + queue fft : 0.290385E+01 0.460928E-01 + queue fft (serial) : 0.156308E+01 0.248108E-01 + queue fft (message passing): 0.109635E+01 0.174023E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:01:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:01:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995894639833 48.00000000000000 4.1053601670171247E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.117 gamma= 92.753 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503703 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:01:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005481E+03 -0.74566E-06 0.52488E-04 + 20 -0.2089005495E+03 -0.94123E-08 0.41820E-07 + 30 -0.2089005495E+03 -0.87212E-09 0.46079E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:01:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005495E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258180178E+02 ( 0.47045E+00/electron) + hartree energy : 0.4595795862E+02 ( 0.95746E+00/electron) + exc-corr energy : -0.5260367947E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009480508E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483756871E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454722200E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210244925E+01 ( -0.87713E-01/electron) + V_Coul (planewave) : 0.9191591723E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802733761E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478065900E+00 + + orbital energies: + 0.6142011E+00 ( 16.713eV) + 0.5946999E+00 ( 16.183eV) + 0.5784511E+00 ( 15.741eV) + 0.5675067E+00 ( 15.443eV) + 0.5561703E+00 ( 15.134eV) + 0.5353808E+00 ( 14.569eV) + 0.5243735E+00 ( 14.269eV) + 0.5205184E+00 ( 14.164eV) + 0.4952189E+00 ( 13.476eV) + 0.4876968E+00 ( 13.271eV) + 0.4716944E+00 ( 12.836eV) + 0.4569058E+00 ( 12.433eV) + 0.4536843E+00 ( 12.345eV) + 0.4337189E+00 ( 11.802eV) + 0.4291174E+00 ( 11.677eV) + 0.4155066E+00 ( 11.307eV) + 0.4107118E+00 ( 11.176eV) + 0.3993582E+00 ( 10.867eV) + 0.3839116E+00 ( 10.447eV) + 0.3587911E+00 ( 9.763eV) + 0.3567615E+00 ( 9.708eV) + 0.3374621E+00 ( 9.183eV) + 0.3278171E+00 ( 8.920eV) + 0.3159674E+00 ( 8.598eV) + 0.2973972E+00 ( 8.093eV) + 0.2973075E+00 ( 8.090eV) + 0.2831236E+00 ( 7.704eV) + 0.2781903E+00 ( 7.570eV) + 0.2527418E+00 ( 6.878eV) + 0.2271229E+00 ( 6.180eV) + 0.2055414E+00 ( 5.593eV) + 0.2019175E+00 ( 5.494eV) + 0.1881918E+00 ( 5.121eV) + 0.1725562E+00 ( 4.696eV) + 0.1585612E+00 ( 4.315eV) + 0.1356110E+00 ( 3.690eV) + -0.7327081E-01 ( -1.994eV) + -0.7778106E-01 ( -2.117eV) + -0.1293596E+00 ( -3.520eV) + -0.1515082E+00 ( -4.123eV) + -0.1523566E+00 ( -4.146eV) + -0.1762099E+00 ( -4.795eV) + -0.1821080E+00 ( -4.955eV) + -0.2469335E+00 ( -6.719eV) + -0.2517240E+00 ( -6.850eV) + -0.2813833E+00 ( -7.657eV) + -0.3037142E+00 ( -8.265eV) + -0.4066380E+00 ( -11.065eV) + + Total PSPW energy : -0.2089005495E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308787E+01 + main loop : 0.952684E+01 + epilogue : 0.366790E-01 + total : 0.126514E+02 + cputime/step: 0.158781E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.742404E-01 0.123734E-02 + dot products : 0.192946E+01 0.321576E-01 + geodesic : 0.164892E+01 0.274820E-01 + ffm_dgemm : 0.320432E+00 0.534053E-02 + fmf_dgemm : 0.132985E+01 0.221641E-01 + m_diagonalize : 0.312104E-01 0.520174E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212796E+00 0.354660E-02 + local pseudopotentials : 0.588179E-03 0.980298E-05 + non-local pseudopotentials : 0.253603E+01 0.422672E-01 + hartree potentials : 0.921893E-02 0.153649E-03 + ion-ion interaction : 0.889620E+00 0.148270E-01 + structure factors : 0.764570E-01 0.127428E-02 + phase factors : 0.672340E-04 0.112057E-05 + masking and packing : 0.273219E+00 0.455365E-02 + queue fft : 0.276078E+01 0.460130E-01 + queue fft (serial) : 0.148917E+01 0.248196E-01 + queue fft (message passing): 0.104035E+01 0.173392E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:01:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:01:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995444153890 48.00000000000001 4.5558461096106839E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.085 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493422 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:01:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993746E+03 -0.72651E-06 0.49935E-04 + 20 -0.2088993760E+03 -0.86974E-08 0.40186E-07 + 30 -0.2088993760E+03 -0.77334E-09 0.40403E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:01:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993760E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259786396E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596375577E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5260650589E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009580372E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483881502E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454751620E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211576801E+01 ( -0.87741E-01/electron) + V_Coul (planewave) : 0.9192751154E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803105893E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477111283E+00 + + orbital energies: + 0.6143262E+00 ( 16.717eV) + 0.5950484E+00 ( 16.192eV) + 0.5783172E+00 ( 15.737eV) + 0.5674922E+00 ( 15.442eV) + 0.5564364E+00 ( 15.142eV) + 0.5359092E+00 ( 14.583eV) + 0.5246436E+00 ( 14.276eV) + 0.5207920E+00 ( 14.172eV) + 0.4952912E+00 ( 13.478eV) + 0.4877092E+00 ( 13.271eV) + 0.4718594E+00 ( 12.840eV) + 0.4571157E+00 ( 12.439eV) + 0.4537445E+00 ( 12.347eV) + 0.4339810E+00 ( 11.809eV) + 0.4290487E+00 ( 11.675eV) + 0.4158162E+00 ( 11.315eV) + 0.4109164E+00 ( 11.182eV) + 0.3995156E+00 ( 10.871eV) + 0.3841171E+00 ( 10.452eV) + 0.3590065E+00 ( 9.769eV) + 0.3570431E+00 ( 9.716eV) + 0.3376195E+00 ( 9.187eV) + 0.3278893E+00 ( 8.922eV) + 0.3163479E+00 ( 8.608eV) + 0.2976336E+00 ( 8.099eV) + 0.2974745E+00 ( 8.095eV) + 0.2833145E+00 ( 7.709eV) + 0.2782255E+00 ( 7.571eV) + 0.2527614E+00 ( 6.878eV) + 0.2271061E+00 ( 6.180eV) + 0.2056630E+00 ( 5.596eV) + 0.2020727E+00 ( 5.499eV) + 0.1884316E+00 ( 5.128eV) + 0.1727676E+00 ( 4.701eV) + 0.1588600E+00 ( 4.323eV) + 0.1358947E+00 ( 3.698eV) + -0.7313739E-01 ( -1.990eV) + -0.7760679E-01 ( -2.112eV) + -0.1292231E+00 ( -3.516eV) + -0.1513217E+00 ( -4.118eV) + -0.1521038E+00 ( -4.139eV) + -0.1760535E+00 ( -4.791eV) + -0.1818998E+00 ( -4.950eV) + -0.2468459E+00 ( -6.717eV) + -0.2516662E+00 ( -6.848eV) + -0.2813035E+00 ( -7.655eV) + -0.3035487E+00 ( -8.260eV) + -0.4065493E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993760E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307715E+01 + main loop : 0.968662E+01 + epilogue : 0.376301E-01 + total : 0.128014E+02 + cputime/step: 0.156236E+00 ( 62 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.764673E-01 0.123334E-02 + dot products : 0.195379E+01 0.315128E-01 + geodesic : 0.161798E+01 0.260964E-01 + ffm_dgemm : 0.320406E+00 0.516784E-02 + fmf_dgemm : 0.133700E+01 0.215645E-01 + m_diagonalize : 0.313447E-01 0.505559E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.220263E+00 0.355262E-02 + local pseudopotentials : 0.585794E-03 0.944830E-05 + non-local pseudopotentials : 0.261645E+01 0.422008E-01 + hartree potentials : 0.927854E-02 0.149654E-03 + ion-ion interaction : 0.889323E+00 0.143439E-01 + structure factors : 0.786119E-01 0.126793E-02 + phase factors : 0.653267E-04 0.105366E-05 + masking and packing : 0.280131E+00 0.451824E-02 + queue fft : 0.284712E+01 0.459213E-01 + queue fft (serial) : 0.153643E+01 0.247811E-01 + queue fft (message passing): 0.107293E+01 0.173053E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:01:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:01:59 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.085 gamma= 92.787 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493422 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:01:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993895E+03 -0.55804E-08 0.13350E-05 + 20 -0.2088993895E+03 -0.59109E-09 0.20652E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:02:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993895E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259812731E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596274955E+02 ( 0.95756E+00/electron) + exc-corr energy : -0.5260644369E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009593016E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483879294E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454728431E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211479976E+01 ( -0.87739E-01/electron) + V_Coul (planewave) : 0.9192549910E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803097804E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477091270E+00 + + orbital energies: + 0.6143347E+00 ( 16.717eV) + 0.5950350E+00 ( 16.192eV) + 0.5783091E+00 ( 15.737eV) + 0.5674903E+00 ( 15.442eV) + 0.5564342E+00 ( 15.141eV) + 0.5359165E+00 ( 14.583eV) + 0.5246370E+00 ( 14.276eV) + 0.5208141E+00 ( 14.172eV) + 0.4952877E+00 ( 13.478eV) + 0.4877137E+00 ( 13.271eV) + 0.4718789E+00 ( 12.841eV) + 0.4571109E+00 ( 12.439eV) + 0.4537349E+00 ( 12.347eV) + 0.4339899E+00 ( 11.810eV) + 0.4290530E+00 ( 11.675eV) + 0.4158094E+00 ( 11.315eV) + 0.4109196E+00 ( 11.182eV) + 0.3995184E+00 ( 10.872eV) + 0.3841185E+00 ( 10.452eV) + 0.3590120E+00 ( 9.769eV) + 0.3570273E+00 ( 9.715eV) + 0.3376322E+00 ( 9.188eV) + 0.3278937E+00 ( 8.923eV) + 0.3163394E+00 ( 8.608eV) + 0.2976280E+00 ( 8.099eV) + 0.2974703E+00 ( 8.095eV) + 0.2833323E+00 ( 7.710eV) + 0.2782427E+00 ( 7.571eV) + 0.2527629E+00 ( 6.878eV) + 0.2271079E+00 ( 6.180eV) + 0.2056604E+00 ( 5.596eV) + 0.2020695E+00 ( 5.499eV) + 0.1884289E+00 ( 5.127eV) + 0.1728046E+00 ( 4.702eV) + 0.1588445E+00 ( 4.322eV) + 0.1358869E+00 ( 3.698eV) + -0.7314669E-01 ( -1.990eV) + -0.7760361E-01 ( -2.112eV) + -0.1292081E+00 ( -3.516eV) + -0.1513227E+00 ( -4.118eV) + -0.1520989E+00 ( -4.139eV) + -0.1760297E+00 ( -4.790eV) + -0.1818831E+00 ( -4.949eV) + -0.2468493E+00 ( -6.717eV) + -0.2516610E+00 ( -6.848eV) + -0.2813094E+00 ( -7.655eV) + -0.3035321E+00 ( -8.260eV) + -0.4065410E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993895E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223294E+00 + main loop : 0.570420E+01 + epilogue : 0.364490E-01 + total : 0.596394E+01 + cputime/step: 0.162977E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.438721E-01 0.125349E-02 + dot products : 0.114677E+01 0.327650E-01 + geodesic : 0.996427E+00 0.284694E-01 + ffm_dgemm : 0.184161E+00 0.526175E-02 + fmf_dgemm : 0.756816E+00 0.216233E-01 + m_diagonalize : 0.180261E-01 0.515032E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123661E+00 0.353316E-02 + local pseudopotentials : 0.581980E-03 0.166280E-04 + non-local pseudopotentials : 0.149183E+01 0.426236E-01 + hartree potentials : 0.532579E-02 0.152166E-03 + ion-ion interaction : 0.590134E+00 0.168610E-01 + structure factors : 0.487654E-01 0.139330E-02 + phase factors : 0.739098E-04 0.211171E-05 + masking and packing : 0.162544E+00 0.464413E-02 + queue fft : 0.160482E+01 0.458520E-01 + queue fft (serial) : 0.864994E+00 0.247141E-01 + queue fft (message passing): 0.605214E+00 0.172918E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:02:05 2011 <<< +warning: line search wanted E= -208.907324 found E= -208.897011 Giving up search, set alpha= 0.01 + + -------- + Step 172 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06201658 5.24377600 3.33533296 + 2 Si 14.0000 4.11544211 5.44134332 7.50750547 + 3 Si 14.0000 1.09438989 9.73250840 4.38008750 + 4 Si 14.0000 4.08306880 0.95261092 6.46275093 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79885830 7.61473011 8.96620778 + 7 Mg 12.0000 4.37860038 3.07038921 1.87663064 + 8 O 8.0000 1.00137157 8.18778415 1.87148703 + 9 O 8.0000 4.17608711 2.49733516 8.97135139 + 10 O 8.0000 3.57202066 6.66323980 4.34294881 + 11 O 8.0000 1.60543803 4.02187952 6.49988961 + 12 O 8.0000 1.60413296 4.40229381 0.47282798 + 13 O 8.0000 3.57332572 6.28282551 10.37001044 + 14 O 8.0000 1.71976058 1.35486686 2.72353209 + 15 O 8.0000 3.45769810 9.33025245 8.11930633 + 16 O 8.0000 4.50990418 10.30245944 3.95778548 + 17 O 8.0000 0.66755451 0.38265988 6.88505295 + 18 O 8.0000 -0.01931478 7.30349935 5.85516845 + 19 O 8.0000 5.19677347 3.38161997 4.98766997 + 20 H 1.0000 4.44270668 7.11725219 2.64210280 + 21 H 1.0000 0.73475201 3.56786713 8.20073562 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.093 gamma= 92.778 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:02:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.093 gamma= 92.778 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495987 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:02:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992071E+03 -0.19244E-07 0.33157E-05 + 20 -0.2088992072E+03 -0.33886E-09 0.11476E-08 + 30 -0.2088992072E+03 -0.13983E-09 0.80893E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:02:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992072E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259409806E+02 ( 0.47071E+00/electron) + hartree energy : 0.4596255121E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260574133E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009550699E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483842401E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454742816E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210905577E+01 ( -0.87727E-01/electron) + V_Coul (planewave) : 0.9192510243E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803005725E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477324947E+00 + + orbital energies: + 0.6142769E+00 ( 16.715eV) + 0.5949966E+00 ( 16.191eV) + 0.5782921E+00 ( 15.736eV) + 0.5674616E+00 ( 15.442eV) + 0.5564012E+00 ( 15.141eV) + 0.5359132E+00 ( 14.583eV) + 0.5245998E+00 ( 14.275eV) + 0.5207409E+00 ( 14.170eV) + 0.4952371E+00 ( 13.476eV) + 0.4876558E+00 ( 13.270eV) + 0.4717782E+00 ( 12.838eV) + 0.4570609E+00 ( 12.437eV) + 0.4537171E+00 ( 12.346eV) + 0.4339034E+00 ( 11.807eV) + 0.4290364E+00 ( 11.675eV) + 0.4157695E+00 ( 11.314eV) + 0.4108959E+00 ( 11.181eV) + 0.3994535E+00 ( 10.870eV) + 0.3840673E+00 ( 10.451eV) + 0.3589570E+00 ( 9.768eV) + 0.3569873E+00 ( 9.714eV) + 0.3375922E+00 ( 9.186eV) + 0.3278554E+00 ( 8.921eV) + 0.3162898E+00 ( 8.607eV) + 0.2976183E+00 ( 8.099eV) + 0.2974454E+00 ( 8.094eV) + 0.2832869E+00 ( 7.709eV) + 0.2781957E+00 ( 7.570eV) + 0.2527414E+00 ( 6.877eV) + 0.2270705E+00 ( 6.179eV) + 0.2056173E+00 ( 5.595eV) + 0.2020579E+00 ( 5.498eV) + 0.1884000E+00 ( 5.127eV) + 0.1727141E+00 ( 4.700eV) + 0.1588273E+00 ( 4.322eV) + 0.1358525E+00 ( 3.697eV) + -0.7316641E-01 ( -1.991eV) + -0.7765768E-01 ( -2.113eV) + -0.1292685E+00 ( -3.518eV) + -0.1513692E+00 ( -4.119eV) + -0.1521719E+00 ( -4.141eV) + -0.1760984E+00 ( -4.792eV) + -0.1819575E+00 ( -4.951eV) + -0.2468638E+00 ( -6.718eV) + -0.2516816E+00 ( -6.849eV) + -0.2813220E+00 ( -7.655eV) + -0.3035928E+00 ( -8.261eV) + -0.4065675E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992072E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00089 -0.00511 0.00977 ) + 2 Si ( -0.00089 0.00511 -0.00977 ) + 3 Si ( 0.00382 0.00646 -0.00635 ) + 4 Si ( -0.00382 -0.00646 0.00635 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01094 0.00268 -0.00056 ) + 7 Mg ( 0.01094 -0.00268 0.00056 ) + 8 O ( 0.01099 -0.00072 0.00829 ) + 9 O ( -0.01099 0.00072 -0.00829 ) + 10 O ( 0.01434 0.00191 -0.00109 ) + 11 O ( -0.01434 -0.00191 0.00109 ) + 12 O ( 0.01046 -0.01609 -0.01144 ) + 13 O ( -0.01046 0.01609 0.01144 ) + 14 O ( 0.00275 -0.00302 0.02136 ) + 15 O ( -0.00275 0.00302 -0.02136 ) + 16 O ( -0.04235 -0.02066 0.02530 ) + 17 O ( 0.04235 0.02066 -0.02530 ) + 18 O ( 0.01147 0.00531 -0.01799 ) + 19 O ( -0.01147 -0.00531 0.01799 ) + 20 H ( 0.00323 0.01062 -0.00503 ) + 21 H ( -0.00323 -0.01062 0.00503 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102086E+00 + |F|/nion = 0.486126E-02 + max|Fatom|= 0.534828E-01 ( 2.750eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04794 0.03270 -0.03180 ) + ( 0.04784 0.02067 -0.02533 ) + ( -0.02688 -0.01998 0.07739 ) + =================================================== + |S| = 0.12185E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04209 + dE/db = 0.02035 + dE/dc = 0.08084 + dE/dalpha = 0.26393 + dE/dbeta = 0.21836 + dE/dgamma = -0.32847 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304563E+01 + main loop : 0.126751E+02 + epilogue : 0.372891E-01 + total : 0.157581E+02 + cputime/step: 0.258676E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.873265E-01 0.178217E-02 + dot products : 0.186091E+01 0.379778E-01 + geodesic : 0.140106E+01 0.285931E-01 + ffm_dgemm : 0.257933E+00 0.526394E-02 + fmf_dgemm : 0.105736E+01 0.215788E-01 + m_diagonalize : 0.251210E-01 0.512673E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173105E+00 0.353275E-02 + local pseudopotentials : 0.447679E-02 0.913630E-04 + non-local pseudopotentials : 0.247833E+01 0.505782E-01 + hartree potentials : 0.759554E-02 0.155011E-03 + ion-ion interaction : 0.183490E+01 0.374469E-01 + structure factors : 0.865815E-01 0.176697E-02 + phase factors : 0.650883E-04 0.132833E-05 + masking and packing : 0.239460E+00 0.488694E-02 + queue fft : 0.225363E+01 0.459925E-01 + queue fft (serial) : 0.121384E+01 0.247722E-01 + queue fft (message passing): 0.849767E+00 0.173422E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:02:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 172 -208.89920715 7.5D-03 0.30682 0.10827 0.00016 0.00094 14045.6 + ok ok + + Forcing step in negative mode 1 eval=-5.6D+03 grad= 2.3D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-3.5D-01 grad=-2.5D-02 step= 7.3D-02 + Restricting overall step due to large component. alpha= 0.26 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:02:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983519066059 48.00000000000000 1.6480933940954401E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.544 -0.308 0.853 > + a2=< -0.082 10.953 0.041 > + a3=< -1.294 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.606 b= 10.953 c= 10.043 + alpha= 89.685 beta= 89.981 gamma= 93.074 + omega= 725.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62426558 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:02:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088927901E+03 -0.12400E-04 0.12142E-02 + 20 -0.2088928132E+03 -0.17197E-06 0.88463E-06 + 30 -0.2088928136E+03 -0.39857E-08 0.12338E-07 + 40 -0.2088928136E+03 -0.76237E-09 0.95789E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:02:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088928136E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2268878740E+02 ( 0.47268E+00/electron) + hartree energy : 0.4600285672E+02 ( 0.95839E+00/electron) + exc-corr energy : -0.5262526906E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2010090816E+03 ( -0.95719E+01/ion) + + kinetic (planewave) : 0.1484649791E+03 ( 0.30930E+01/electron) + V_local (planewave) : -0.1455133185E+03 ( -0.30315E+01/electron) + V_nl (planewave) : -0.4212980294E+01 ( -0.87770E-01/electron) + V_Coul (planewave) : 0.9200571343E+02 ( 0.19168E+01/electron) + V_xc. (planewave) : -0.6805560636E+02 ( -0.14178E+01/electron) + Virial Coefficient : -0.8471775126E+00 + + orbital energies: + 0.6154715E+00 ( 16.748eV) + 0.5969531E+00 ( 16.244eV) + 0.5786576E+00 ( 15.746eV) + 0.5681680E+00 ( 15.461eV) + 0.5576016E+00 ( 15.173eV) + 0.5360870E+00 ( 14.588eV) + 0.5258129E+00 ( 14.308eV) + 0.5220921E+00 ( 14.207eV) + 0.4967135E+00 ( 13.516eV) + 0.4891521E+00 ( 13.311eV) + 0.4738910E+00 ( 12.895eV) + 0.4586979E+00 ( 12.482eV) + 0.4542068E+00 ( 12.360eV) + 0.4355790E+00 ( 11.853eV) + 0.4291949E+00 ( 11.679eV) + 0.4174763E+00 ( 11.360eV) + 0.4114408E+00 ( 11.196eV) + 0.4009254E+00 ( 10.910eV) + 0.3851147E+00 ( 10.480eV) + 0.3602091E+00 ( 9.802eV) + 0.3588322E+00 ( 9.764eV) + 0.3382615E+00 ( 9.205eV) + 0.3291207E+00 ( 8.956eV) + 0.3177192E+00 ( 8.646eV) + 0.2982338E+00 ( 8.115eV) + 0.2980445E+00 ( 8.110eV) + 0.2838028E+00 ( 7.723eV) + 0.2785460E+00 ( 7.580eV) + 0.2531710E+00 ( 6.889eV) + 0.2280924E+00 ( 6.207eV) + 0.2064936E+00 ( 5.619eV) + 0.2026509E+00 ( 5.514eV) + 0.1891912E+00 ( 5.148eV) + 0.1737514E+00 ( 4.728eV) + 0.1600496E+00 ( 4.355eV) + 0.1369727E+00 ( 3.727eV) + -0.7237111E-01 ( -1.969eV) + -0.7677910E-01 ( -2.089eV) + -0.1280875E+00 ( -3.485eV) + -0.1502747E+00 ( -4.089eV) + -0.1506969E+00 ( -4.101eV) + -0.1752720E+00 ( -4.769eV) + -0.1807245E+00 ( -4.918eV) + -0.2465260E+00 ( -6.708eV) + -0.2513098E+00 ( -6.839eV) + -0.2807966E+00 ( -7.641eV) + -0.3029900E+00 ( -8.245eV) + -0.4061569E+00 ( -11.052eV) + + Total PSPW energy : -0.2088928136E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307965E+01 + main loop : 0.120055E+02 + epilogue : 0.368340E-01 + total : 0.151220E+02 + cputime/step: 0.151968E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.962753E-01 0.121868E-02 + dot products : 0.238097E+01 0.301389E-01 + geodesic : 0.203943E+01 0.258156E-01 + ffm_dgemm : 0.412118E+00 0.521668E-02 + fmf_dgemm : 0.165225E+01 0.209146E-01 + m_diagonalize : 0.405657E-01 0.513490E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280675E+00 0.355285E-02 + local pseudopotentials : 0.576973E-03 0.730346E-05 + non-local pseudopotentials : 0.312786E+01 0.395931E-01 + hartree potentials : 0.116596E-01 0.147590E-03 + ion-ion interaction : 0.119079E+01 0.150733E-01 + structure factors : 0.991151E-01 0.125462E-02 + phase factors : 0.591278E-04 0.748453E-06 + masking and packing : 0.353110E+00 0.446974E-02 + queue fft : 0.356474E+01 0.451233E-01 + queue fft (serial) : 0.195410E+01 0.247354E-01 + queue fft (message passing): 0.131553E+01 0.166523E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:02:36 2011 <<< + Line search: + step= 0.13 grad=-3.1D-02 hess= 6.2D-01 energy= -208.892814 mode=bracket + new step= 0.02 predicted energy= -208.899590 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:02:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.281 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.071 gamma= 92.835 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62482454 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:02:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088949762E+03 -0.76898E-05 0.80599E-03 + 20 -0.2088949907E+03 -0.10871E-06 0.53459E-06 + 30 -0.2088949909E+03 -0.26227E-08 0.78125E-08 + 40 -0.2088949909E+03 -0.77173E-09 0.45613E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:02:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088949909E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261268658E+02 ( 0.47110E+00/electron) + hartree energy : 0.4596737190E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260888962E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009655845E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1483921713E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454732277E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4206832286E+01 ( -0.87642E-01/electron) + V_Coul (planewave) : 0.9193474380E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803416855E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476153669E+00 + + orbital energies: + 0.6144468E+00 ( 16.720eV) + 0.5953833E+00 ( 16.201eV) + 0.5782821E+00 ( 15.736eV) + 0.5675216E+00 ( 15.443eV) + 0.5565846E+00 ( 15.146eV) + 0.5360936E+00 ( 14.588eV) + 0.5249379E+00 ( 14.284eV) + 0.5210649E+00 ( 14.179eV) + 0.4954816E+00 ( 13.483eV) + 0.4879218E+00 ( 13.277eV) + 0.4723431E+00 ( 12.853eV) + 0.4574716E+00 ( 12.449eV) + 0.4538247E+00 ( 12.349eV) + 0.4342333E+00 ( 11.816eV) + 0.4290889E+00 ( 11.676eV) + 0.4160844E+00 ( 11.322eV) + 0.4110021E+00 ( 11.184eV) + 0.3997953E+00 ( 10.879eV) + 0.3842549E+00 ( 10.456eV) + 0.3592212E+00 ( 9.775eV) + 0.3573605E+00 ( 9.724eV) + 0.3378114E+00 ( 9.192eV) + 0.3281432E+00 ( 8.929eV) + 0.3165726E+00 ( 8.614eV) + 0.2977274E+00 ( 8.102eV) + 0.2975408E+00 ( 8.097eV) + 0.2833627E+00 ( 7.711eV) + 0.2782550E+00 ( 7.572eV) + 0.2527872E+00 ( 6.879eV) + 0.2272834E+00 ( 6.185eV) + 0.2056854E+00 ( 5.597eV) + 0.2021890E+00 ( 5.502eV) + 0.1885637E+00 ( 5.131eV) + 0.1729936E+00 ( 4.707eV) + 0.1590536E+00 ( 4.328eV) + 0.1360799E+00 ( 3.703eV) + -0.7303492E-01 ( -1.987eV) + -0.7753100E-01 ( -2.110eV) + -0.1290525E+00 ( -3.512eV) + -0.1511860E+00 ( -4.114eV) + -0.1519283E+00 ( -4.134eV) + -0.1759583E+00 ( -4.788eV) + -0.1817434E+00 ( -4.946eV) + -0.2467979E+00 ( -6.716eV) + -0.2516200E+00 ( -6.847eV) + -0.2812521E+00 ( -7.653eV) + -0.3034977E+00 ( -8.259eV) + -0.4065017E+00 ( -11.062eV) + + Total PSPW energy : -0.2088949909E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308819E+01 + main loop : 0.122124E+02 + epilogue : 0.396049E-01 + total : 0.153402E+02 + cputime/step: 0.162832E+00 ( 75 evalulations, 33 linesearches) + + +Time spent doing total step + FFTs : 0.917149E-01 0.122286E-02 + dot products : 0.243664E+01 0.324885E-01 + geodesic : 0.232372E+01 0.309830E-01 + ffm_dgemm : 0.405331E+00 0.540442E-02 + fmf_dgemm : 0.174267E+01 0.232356E-01 + m_diagonalize : 0.393970E-01 0.525293E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265911E+00 0.354548E-02 + local pseudopotentials : 0.598192E-03 0.797590E-05 + non-local pseudopotentials : 0.316032E+01 0.421375E-01 + hartree potentials : 0.116336E-01 0.155115E-03 + ion-ion interaction : 0.118877E+01 0.158503E-01 + structure factors : 0.970855E-01 0.129447E-02 + phase factors : 0.598431E-04 0.797908E-06 + masking and packing : 0.343035E+00 0.457381E-02 + queue fft : 0.345208E+01 0.460277E-01 + queue fft (serial) : 0.186881E+01 0.249175E-01 + queue fft (message passing): 0.129676E+01 0.172901E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:02:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:02:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995865507795 48.00000000000001 4.1344922053099253E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.088 gamma= 92.793 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492595 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:02:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993967E+03 -0.56050E-06 0.31781E-04 + 20 -0.2088993977E+03 -0.73989E-08 0.34954E-07 + 30 -0.2088993978E+03 -0.98323E-09 0.34393E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:03:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993978E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259858707E+02 ( 0.47080E+00/electron) + hartree energy : 0.4596491745E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260677692E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009577048E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483894530E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454774330E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211853473E+01 ( -0.87747E-01/electron) + V_Coul (planewave) : 0.9192983489E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803141436E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477075923E+00 + + orbital energies: + 0.6143324E+00 ( 16.717eV) + 0.5950796E+00 ( 16.193eV) + 0.5783165E+00 ( 15.737eV) + 0.5674989E+00 ( 15.443eV) + 0.5564543E+00 ( 15.142eV) + 0.5359120E+00 ( 14.583eV) + 0.5246542E+00 ( 14.277eV) + 0.5207952E+00 ( 14.172eV) + 0.4953116E+00 ( 13.478eV) + 0.4877276E+00 ( 13.272eV) + 0.4718586E+00 ( 12.840eV) + 0.4571341E+00 ( 12.439eV) + 0.4537455E+00 ( 12.347eV) + 0.4339845E+00 ( 11.809eV) + 0.4290434E+00 ( 11.675eV) + 0.4158484E+00 ( 11.316eV) + 0.4109201E+00 ( 11.182eV) + 0.3995259E+00 ( 10.872eV) + 0.3841201E+00 ( 10.453eV) + 0.3590168E+00 ( 9.769eV) + 0.3570731E+00 ( 9.717eV) + 0.3376192E+00 ( 9.187eV) + 0.3279091E+00 ( 8.923eV) + 0.3163545E+00 ( 8.609eV) + 0.2976373E+00 ( 8.099eV) + 0.2974835E+00 ( 8.095eV) + 0.2833153E+00 ( 7.709eV) + 0.2782141E+00 ( 7.571eV) + 0.2527649E+00 ( 6.878eV) + 0.2271164E+00 ( 6.180eV) + 0.2056623E+00 ( 5.596eV) + 0.2020832E+00 ( 5.499eV) + 0.1884348E+00 ( 5.128eV) + 0.1727561E+00 ( 4.701eV) + 0.1588872E+00 ( 4.324eV) + 0.1359036E+00 ( 3.698eV) + -0.7312127E-01 ( -1.990eV) + -0.7760786E-01 ( -2.112eV) + -0.1292071E+00 ( -3.516eV) + -0.1513120E+00 ( -4.117eV) + -0.1520949E+00 ( -4.139eV) + -0.1760562E+00 ( -4.791eV) + -0.1818953E+00 ( -4.950eV) + -0.2468427E+00 ( -6.717eV) + -0.2516621E+00 ( -6.848eV) + -0.2812925E+00 ( -7.654eV) + -0.3035617E+00 ( -8.260eV) + -0.4065468E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993978E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307953E+01 + main loop : 0.897385E+01 + epilogue : 0.378091E-01 + total : 0.120912E+02 + cputime/step: 0.160247E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.692461E-01 0.123654E-02 + dot products : 0.178628E+01 0.318979E-01 + geodesic : 0.153706E+01 0.274475E-01 + ffm_dgemm : 0.308588E+00 0.551050E-02 + fmf_dgemm : 0.126639E+01 0.226142E-01 + m_diagonalize : 0.304520E-01 0.543786E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.198533E+00 0.354523E-02 + local pseudopotentials : 0.593901E-03 0.106054E-04 + non-local pseudopotentials : 0.237176E+01 0.423528E-01 + hartree potentials : 0.860381E-02 0.153639E-03 + ion-ion interaction : 0.890084E+00 0.158944E-01 + structure factors : 0.741868E-01 0.132476E-02 + phase factors : 0.658035E-04 0.117506E-05 + masking and packing : 0.255039E+00 0.455427E-02 + queue fft : 0.257482E+01 0.459788E-01 + queue fft (serial) : 0.138745E+01 0.247760E-01 + queue fft (message passing): 0.970939E+00 0.173382E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:03:04 2011 <<< +warning: line search wanted E= -208.899590 found E= -208.894991 Backtracked to alpha= 0.01 + + -------- + Step 173 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06196322 5.24327854 3.33563289 + 2 Si 14.0000 4.11500603 5.44026213 7.50769872 + 3 Si 14.0000 1.09438484 9.73208549 4.38016307 + 4 Si 14.0000 4.08258441 0.95145518 6.46316854 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79872324 7.61424708 8.96633556 + 7 Mg 12.0000 4.37824601 3.06929359 1.87699605 + 8 O 8.0000 1.00129159 8.18727182 1.87165790 + 9 O 8.0000 4.17567766 2.49626884 8.97167372 + 10 O 8.0000 3.57173436 6.66225295 4.34312673 + 11 O 8.0000 1.60523489 4.02128772 6.50020489 + 12 O 8.0000 1.60418609 4.40191114 0.47295892 + 13 O 8.0000 3.57278317 6.28162952 10.37037270 + 14 O 8.0000 1.71953373 1.35452863 2.72383491 + 15 O 8.0000 3.45743552 9.32901203 8.11949671 + 16 O 8.0000 4.50921267 10.30106702 3.95822154 + 17 O 8.0000 0.66775659 0.38247364 6.88511007 + 18 O 8.0000 -0.01916043 7.30341004 5.85504544 + 19 O 8.0000 5.19612968 3.38013063 4.98828618 + 20 H 1.0000 4.44192632 7.11597468 2.64187387 + 21 H 1.0000 0.73504293 3.56756598 8.20145775 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.277 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.088 gamma= 92.793 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:03:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.088 gamma= 92.793 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492595 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:03:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993978E+03 -0.40383E-09 0.43071E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:03:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993978E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259858721E+02 ( 0.47080E+00/electron) + hartree energy : 0.4596491758E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260677691E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009577048E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483894529E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454774335E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211853031E+01 ( -0.87747E-01/electron) + V_Coul (planewave) : 0.9192983516E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803141434E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477075913E+00 + + orbital energies: + 0.6143324E+00 ( 16.717eV) + 0.5950795E+00 ( 16.193eV) + 0.5783165E+00 ( 15.737eV) + 0.5674989E+00 ( 15.443eV) + 0.5564543E+00 ( 15.142eV) + 0.5359119E+00 ( 14.583eV) + 0.5246542E+00 ( 14.277eV) + 0.5207951E+00 ( 14.172eV) + 0.4953116E+00 ( 13.478eV) + 0.4877276E+00 ( 13.272eV) + 0.4718586E+00 ( 12.840eV) + 0.4571342E+00 ( 12.439eV) + 0.4537454E+00 ( 12.347eV) + 0.4339845E+00 ( 11.809eV) + 0.4290434E+00 ( 11.675eV) + 0.4158483E+00 ( 11.316eV) + 0.4109201E+00 ( 11.182eV) + 0.3995259E+00 ( 10.872eV) + 0.3841201E+00 ( 10.453eV) + 0.3590168E+00 ( 9.769eV) + 0.3570731E+00 ( 9.717eV) + 0.3376192E+00 ( 9.187eV) + 0.3279092E+00 ( 8.923eV) + 0.3163545E+00 ( 8.609eV) + 0.2976373E+00 ( 8.099eV) + 0.2974835E+00 ( 8.095eV) + 0.2833153E+00 ( 7.709eV) + 0.2782141E+00 ( 7.571eV) + 0.2527649E+00 ( 6.878eV) + 0.2271164E+00 ( 6.180eV) + 0.2056623E+00 ( 5.596eV) + 0.2020832E+00 ( 5.499eV) + 0.1884348E+00 ( 5.128eV) + 0.1727562E+00 ( 4.701eV) + 0.1588872E+00 ( 4.324eV) + 0.1359036E+00 ( 3.698eV) + -0.7312131E-01 ( -1.990eV) + -0.7760789E-01 ( -2.112eV) + -0.1292071E+00 ( -3.516eV) + -0.1513120E+00 ( -4.117eV) + -0.1520949E+00 ( -4.139eV) + -0.1760561E+00 ( -4.791eV) + -0.1818952E+00 ( -4.950eV) + -0.2468427E+00 ( -6.717eV) + -0.2516621E+00 ( -6.848eV) + -0.2812925E+00 ( -7.654eV) + -0.3035617E+00 ( -8.260eV) + -0.4065468E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993978E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00091 -0.00509 0.00967 ) + 2 Si ( -0.00091 0.00509 -0.00967 ) + 3 Si ( 0.00376 0.00648 -0.00641 ) + 4 Si ( -0.00376 -0.00648 0.00641 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01101 0.00264 -0.00055 ) + 7 Mg ( 0.01101 -0.00264 0.00055 ) + 8 O ( 0.01104 -0.00053 0.00827 ) + 9 O ( -0.01104 0.00053 -0.00827 ) + 10 O ( 0.01443 0.00180 -0.00108 ) + 11 O ( -0.01443 -0.00180 0.00108 ) + 12 O ( 0.01024 -0.01613 -0.01136 ) + 13 O ( -0.01024 0.01613 0.01136 ) + 14 O ( 0.00277 -0.00311 0.02129 ) + 15 O ( -0.00277 0.00311 -0.02129 ) + 16 O ( -0.04237 -0.02054 0.02525 ) + 17 O ( 0.04237 0.02054 -0.02525 ) + 18 O ( 0.01150 0.00522 -0.01783 ) + 19 O ( -0.01150 -0.00522 0.01783 ) + 20 H ( 0.00327 0.01063 -0.00503 ) + 21 H ( -0.00327 -0.01063 0.00503 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.101933E+00 + |F|/nion = 0.485396E-02 + max|Fatom|= 0.534303E-01 ( 2.748eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04731 0.03232 -0.03167 ) + ( 0.04724 0.02054 -0.02526 ) + ( -0.02679 -0.01997 0.07728 ) + =================================================== + |S| = 0.12110E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04149 + dE/db = 0.02022 + dE/dc = 0.08071 + dE/dalpha = 0.26322 + dE/dbeta = 0.21724 + dE/dgamma = -0.32435 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223369E+00 + main loop : 0.556443E+01 + epilogue : 0.373950E-01 + total : 0.582519E+01 + cputime/step: 0.139111E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.351129E-01 0.877821E-02 + dot products : 0.352749E+00 0.881872E-01 + geodesic : 0.459282E-01 0.114821E-01 + ffm_dgemm : 0.136728E-01 0.341821E-02 + fmf_dgemm : 0.417910E-01 0.104477E-01 + m_diagonalize : 0.239825E-02 0.599563E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141373E-01 0.353432E-02 + local pseudopotentials : 0.494218E-02 0.123554E-02 + non-local pseudopotentials : 0.581210E+00 0.145302E+00 + hartree potentials : 0.655174E-03 0.163794E-03 + ion-ion interaction : 0.123863E+01 0.309659E+00 + structure factors : 0.325460E-01 0.813651E-02 + phase factors : 0.677109E-04 0.169277E-04 + masking and packing : 0.448318E-01 0.112079E-01 + queue fft : 0.183100E+00 0.457751E-01 + queue fft (serial) : 0.988443E-01 0.247111E-01 + queue fft (message passing): 0.687566E-01 0.171891E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:03:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 173 -208.89939775 -1.9D-04 0.30630 0.10800 0.00021 0.00159 14094.0 + ok ok + + Taking step in negative mode 1 eval=-3.4D-01 grad=-2.5D-02 step= 7.4D-02 + Restricting overall step due to large component. alpha= 0.44 + Restricting overall step due to uphill motion. alpha= 0.40 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:03:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99967476009845 47.99999999999999 3.2523990154942339E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.532 -0.323 0.873 > + a2=< -0.084 10.949 0.043 > + a3=< -1.288 0.012 9.959 > + reciprocal: b1=< 0.946 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.598 b= 10.950 c= 10.042 + alpha= 89.654 beta= 89.762 gamma= 93.210 + omega= 724.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62370805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:03:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088873685E+03 -0.68811E-04 0.94771E-02 + 20 -0.2088874999E+03 -0.10301E-05 0.44370E-05 + 30 -0.2088875020E+03 -0.23735E-07 0.70688E-07 + 40 -0.2088875020E+03 -0.39068E-09 0.11735E-08 + 50 -0.2088875020E+03 -0.13601E-09 0.11666E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:03:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088875020E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2278359980E+02 ( 0.47466E+00/electron) + hartree energy : 0.4608166879E+02 ( 0.96003E+00/electron) + exc-corr energy : -0.5264126945E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2010248298E+03 ( -0.95726E+01/ion) + + kinetic (planewave) : 0.1485312069E+03 ( 0.30944E+01/electron) + V_local (planewave) : -0.1456230979E+03 ( -0.30338E+01/electron) + V_nl (planewave) : -0.4211180485E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9216333759E+02 ( 0.19201E+01/electron) + V_xc. (planewave) : -0.6807666625E+02 ( -0.14183E+01/electron) + Virial Coefficient : -0.8466073206E+00 + + orbital energies: + 0.6168436E+00 ( 16.785eV) + 0.5982426E+00 ( 16.279eV) + 0.5793483E+00 ( 15.765eV) + 0.5687193E+00 ( 15.476eV) + 0.5584212E+00 ( 15.196eV) + 0.5350806E+00 ( 14.560eV) + 0.5279086E+00 ( 14.365eV) + 0.5228102E+00 ( 14.227eV) + 0.4981347E+00 ( 13.555eV) + 0.4900609E+00 ( 13.335eV) + 0.4769048E+00 ( 12.977eV) + 0.4600488E+00 ( 12.519eV) + 0.4548231E+00 ( 12.376eV) + 0.4380385E+00 ( 11.920eV) + 0.4294041E+00 ( 11.685eV) + 0.4184635E+00 ( 11.387eV) + 0.4121349E+00 ( 11.215eV) + 0.4027555E+00 ( 10.960eV) + 0.3864875E+00 ( 10.517eV) + 0.3615508E+00 ( 9.838eV) + 0.3605355E+00 ( 9.811eV) + 0.3386860E+00 ( 9.216eV) + 0.3296276E+00 ( 8.970eV) + 0.3193814E+00 ( 8.691eV) + 0.2990726E+00 ( 8.138eV) + 0.2989889E+00 ( 8.136eV) + 0.2838754E+00 ( 7.725eV) + 0.2791861E+00 ( 7.597eV) + 0.2538917E+00 ( 6.909eV) + 0.2289744E+00 ( 6.231eV) + 0.2083890E+00 ( 5.671eV) + 0.2029796E+00 ( 5.523eV) + 0.1902771E+00 ( 5.178eV) + 0.1749582E+00 ( 4.761eV) + 0.1604026E+00 ( 4.365eV) + 0.1385200E+00 ( 3.769eV) + -0.7196205E-01 ( -1.958eV) + -0.7550539E-01 ( -2.055eV) + -0.1278176E+00 ( -3.478eV) + -0.1489007E+00 ( -4.052eV) + -0.1490586E+00 ( -4.056eV) + -0.1743123E+00 ( -4.743eV) + -0.1793602E+00 ( -4.881eV) + -0.2462867E+00 ( -6.702eV) + -0.2509125E+00 ( -6.828eV) + -0.2803196E+00 ( -7.628eV) + -0.3017674E+00 ( -8.212eV) + -0.4059249E+00 ( -11.046eV) + + Total PSPW energy : -0.2088875020E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306453E+01 + main loop : 0.149761E+02 + epilogue : 0.373251E-01 + total : 0.180780E+02 + cputime/step: 0.159320E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113264E+00 0.120493E-02 + dot products : 0.305708E+01 0.325221E-01 + geodesic : 0.261584E+01 0.278281E-01 + ffm_dgemm : 0.489794E+00 0.521057E-02 + fmf_dgemm : 0.199171E+01 0.211884E-01 + m_diagonalize : 0.484622E-01 0.515555E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332137E+00 0.353337E-02 + local pseudopotentials : 0.653982E-03 0.695726E-05 + non-local pseudopotentials : 0.399831E+01 0.425352E-01 + hartree potentials : 0.143132E-01 0.152268E-03 + ion-ion interaction : 0.147763E+01 0.157195E-01 + structure factors : 0.123025E+00 0.130877E-02 + phase factors : 0.598431E-04 0.636628E-06 + masking and packing : 0.418121E+00 0.444810E-02 + queue fft : 0.430507E+01 0.457986E-01 + queue fft (serial) : 0.233051E+01 0.247927E-01 + queue fft (message passing): 0.160883E+01 0.171152E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:03:27 2011 <<< + Line search: + step= 0.40 grad=-2.3D-02 hess= 1.3D-01 energy= -208.887502 mode=bracket + new step= 0.09 predicted energy= -208.900364 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:03:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.287 0.850 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.611 b= 10.954 c= 10.043 + alpha= 89.692 beta= 90.018 gamma= 92.882 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62465864 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:03:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088962180E+03 -0.43727E-04 0.58755E-02 + 20 -0.2088963015E+03 -0.67892E-06 0.27649E-05 + 30 -0.2088963029E+03 -0.16586E-07 0.48576E-07 + 40 -0.2088963030E+03 -0.92554E-09 0.69736E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:03:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963030E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263875319E+02 ( 0.47164E+00/electron) + hartree energy : 0.4598867104E+02 ( 0.95810E+00/electron) + exc-corr energy : -0.5261404503E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009732911E+03 ( -0.95702E+01/ion) + + kinetic (planewave) : 0.1484189172E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455047986E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4211756522E+01 ( -0.87745E-01/electron) + V_Coul (planewave) : 0.9197734209E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6804095101E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474671988E+00 + + orbital energies: + 0.6147949E+00 ( 16.730eV) + 0.5957598E+00 ( 16.212eV) + 0.5784555E+00 ( 15.741eV) + 0.5676285E+00 ( 15.446eV) + 0.5568315E+00 ( 15.152eV) + 0.5358738E+00 ( 14.582eV) + 0.5254186E+00 ( 14.297eV) + 0.5212967E+00 ( 14.185eV) + 0.4958994E+00 ( 13.494eV) + 0.4882109E+00 ( 13.285eV) + 0.4730091E+00 ( 12.871eV) + 0.4578180E+00 ( 12.458eV) + 0.4539991E+00 ( 12.354eV) + 0.4348575E+00 ( 11.833eV) + 0.4291563E+00 ( 11.678eV) + 0.4164004E+00 ( 11.331eV) + 0.4111473E+00 ( 11.188eV) + 0.4002647E+00 ( 10.892eV) + 0.3846026E+00 ( 10.466eV) + 0.3595738E+00 ( 9.785eV) + 0.3578437E+00 ( 9.738eV) + 0.3379173E+00 ( 9.195eV) + 0.3283381E+00 ( 8.935eV) + 0.3170279E+00 ( 8.627eV) + 0.2979355E+00 ( 8.107eV) + 0.2977635E+00 ( 8.103eV) + 0.2834174E+00 ( 7.712eV) + 0.2784141E+00 ( 7.576eV) + 0.2529696E+00 ( 6.884eV) + 0.2275435E+00 ( 6.192eV) + 0.2061425E+00 ( 5.609eV) + 0.2022889E+00 ( 5.505eV) + 0.1888357E+00 ( 5.139eV) + 0.1732816E+00 ( 4.715eV) + 0.1592146E+00 ( 4.332eV) + 0.1364888E+00 ( 3.714eV) + -0.7288500E-01 ( -1.983eV) + -0.7718032E-01 ( -2.100eV) + -0.1289176E+00 ( -3.508eV) + -0.1508278E+00 ( -4.104eV) + -0.1514082E+00 ( -4.120eV) + -0.1756710E+00 ( -4.780eV) + -0.1813375E+00 ( -4.934eV) + -0.2466939E+00 ( -6.713eV) + -0.2514916E+00 ( -6.843eV) + -0.2810819E+00 ( -7.649eV) + -0.3031557E+00 ( -8.249eV) + -0.4063941E+00 ( -11.059eV) + + Total PSPW energy : -0.2088963030E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304757E+01 + main loop : 0.135144E+02 + epilogue : 0.369811E-01 + total : 0.165990E+02 + cputime/step: 0.160886E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102173E+00 0.121635E-02 + dot products : 0.275514E+01 0.327992E-01 + geodesic : 0.246709E+01 0.293701E-01 + ffm_dgemm : 0.450810E+00 0.536678E-02 + fmf_dgemm : 0.196331E+01 0.233727E-01 + m_diagonalize : 0.436947E-01 0.520175E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296414E+00 0.352873E-02 + local pseudopotentials : 0.611067E-03 0.727460E-05 + non-local pseudopotentials : 0.363822E+01 0.433121E-01 + hartree potentials : 0.130656E-01 0.155543E-03 + ion-ion interaction : 0.118008E+01 0.140485E-01 + structure factors : 0.103989E+00 0.123796E-02 + phase factors : 0.660419E-04 0.786214E-06 + masking and packing : 0.390074E+00 0.464373E-02 + queue fft : 0.388458E+01 0.462450E-01 + queue fft (serial) : 0.207989E+01 0.247606E-01 + queue fft (message passing): 0.147777E+01 0.175924E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:03:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:03:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995856019376 48.00000000000000 4.1439806238940946E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.279 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.070 gamma= 92.815 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62485885 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:03:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088948451E+03 -0.20739E-05 0.24766E-03 + 20 -0.2088948491E+03 -0.30717E-07 0.13810E-06 + 30 -0.2088948491E+03 -0.70639E-09 0.22227E-08 + 40 -0.2088948491E+03 -0.46987E-09 0.27319E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:03:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088948491E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260921476E+02 ( 0.47103E+00/electron) + hartree energy : 0.4596737026E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260787202E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009616598E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483869516E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454735326E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4206106595E+01 ( -0.87627E-01/electron) + V_Coul (planewave) : 0.9193474052E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803283818E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476334037E+00 + + orbital energies: + 0.6143720E+00 ( 16.718eV) + 0.5951789E+00 ( 16.196eV) + 0.5783328E+00 ( 15.737eV) + 0.5675942E+00 ( 15.445eV) + 0.5565503E+00 ( 15.145eV) + 0.5361177E+00 ( 14.589eV) + 0.5249923E+00 ( 14.286eV) + 0.5209632E+00 ( 14.176eV) + 0.4954798E+00 ( 13.483eV) + 0.4877625E+00 ( 13.273eV) + 0.4721974E+00 ( 12.849eV) + 0.4573445E+00 ( 12.445eV) + 0.4538199E+00 ( 12.349eV) + 0.4342421E+00 ( 11.816eV) + 0.4290767E+00 ( 11.676eV) + 0.4159937E+00 ( 11.320eV) + 0.4109627E+00 ( 11.183eV) + 0.3997037E+00 ( 10.877eV) + 0.3842417E+00 ( 10.456eV) + 0.3592350E+00 ( 9.775eV) + 0.3572966E+00 ( 9.723eV) + 0.3377866E+00 ( 9.192eV) + 0.3279231E+00 ( 8.923eV) + 0.3165509E+00 ( 8.614eV) + 0.2977698E+00 ( 8.103eV) + 0.2975561E+00 ( 8.097eV) + 0.2833475E+00 ( 7.710eV) + 0.2782809E+00 ( 7.572eV) + 0.2527898E+00 ( 6.879eV) + 0.2272592E+00 ( 6.184eV) + 0.2057781E+00 ( 5.600eV) + 0.2021923E+00 ( 5.502eV) + 0.1884971E+00 ( 5.129eV) + 0.1729424E+00 ( 4.706eV) + 0.1589312E+00 ( 4.325eV) + 0.1360497E+00 ( 3.702eV) + -0.7307805E-01 ( -1.989eV) + -0.7751990E-01 ( -2.109eV) + -0.1291567E+00 ( -3.515eV) + -0.1512278E+00 ( -4.115eV) + -0.1519634E+00 ( -4.135eV) + -0.1760015E+00 ( -4.789eV) + -0.1817920E+00 ( -4.947eV) + -0.2468269E+00 ( -6.717eV) + -0.2516382E+00 ( -6.847eV) + -0.2812591E+00 ( -7.654eV) + -0.3034970E+00 ( -8.259eV) + -0.4065442E+00 ( -11.063eV) + + Total PSPW energy : -0.2088948491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306059E+01 + main loop : 0.114632E+02 + epilogue : 0.372410E-01 + total : 0.145610E+02 + cputime/step: 0.159211E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.886710E-01 0.123154E-02 + dot products : 0.219731E+01 0.305182E-01 + geodesic : 0.200173E+01 0.278019E-01 + ffm_dgemm : 0.380084E+00 0.527895E-02 + fmf_dgemm : 0.162801E+01 0.226112E-01 + m_diagonalize : 0.375423E-01 0.521421E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255630E+00 0.355041E-02 + local pseudopotentials : 0.638962E-03 0.887447E-05 + non-local pseudopotentials : 0.298948E+01 0.415206E-01 + hartree potentials : 0.110688E-01 0.153734E-03 + ion-ion interaction : 0.119326E+01 0.165731E-01 + structure factors : 0.943630E-01 0.131060E-02 + phase factors : 0.629425E-04 0.874201E-06 + masking and packing : 0.334058E+00 0.463969E-02 + queue fft : 0.331956E+01 0.461051E-01 + queue fft (serial) : 0.180049E+01 0.250069E-01 + queue fft (message passing): 0.124899E+01 0.173471E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:03:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:03:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.105 gamma= 92.770 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499323 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:04:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089065639E+03 -0.14266E-05 0.12731E-03 + 20 -0.2089065666E+03 -0.17737E-07 0.82493E-07 + 30 -0.2089065666E+03 -0.49637E-09 0.12303E-08 + 40 -0.2089065666E+03 -0.25319E-09 0.14399E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:04:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089065666E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258705650E+02 ( 0.47056E+00/electron) + hartree energy : 0.4596439514E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260620306E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009537110E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483970499E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454884932E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4219604456E+01 ( -0.87908E-01/electron) + V_Coul (planewave) : 0.9192879028E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803068604E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477930894E+00 + + orbital energies: + 0.6141671E+00 ( 16.712eV) + 0.5948560E+00 ( 16.187eV) + 0.5783489E+00 ( 15.738eV) + 0.5674274E+00 ( 15.441eV) + 0.5562128E+00 ( 15.135eV) + 0.5354819E+00 ( 14.571eV) + 0.5243498E+00 ( 14.268eV) + 0.5206186E+00 ( 14.167eV) + 0.4951340E+00 ( 13.473eV) + 0.4877332E+00 ( 13.272eV) + 0.4717217E+00 ( 12.836eV) + 0.4569990E+00 ( 12.436eV) + 0.4536502E+00 ( 12.345eV) + 0.4337289E+00 ( 11.802eV) + 0.4291256E+00 ( 11.677eV) + 0.4156285E+00 ( 11.310eV) + 0.4107828E+00 ( 11.178eV) + 0.3993929E+00 ( 10.868eV) + 0.3840027E+00 ( 10.449eV) + 0.3588459E+00 ( 9.765eV) + 0.3568728E+00 ( 9.711eV) + 0.3374877E+00 ( 9.184eV) + 0.3278527E+00 ( 8.921eV) + 0.3160988E+00 ( 8.602eV) + 0.2973795E+00 ( 8.092eV) + 0.2973553E+00 ( 8.092eV) + 0.2831971E+00 ( 7.706eV) + 0.2782206E+00 ( 7.571eV) + 0.2527706E+00 ( 6.878eV) + 0.2270100E+00 ( 6.177eV) + 0.2055337E+00 ( 5.593eV) + 0.2019587E+00 ( 5.496eV) + 0.1882626E+00 ( 5.123eV) + 0.1726411E+00 ( 4.698eV) + 0.1587206E+00 ( 4.319eV) + 0.1356958E+00 ( 3.693eV) + -0.7313029E-01 ( -1.990eV) + -0.7765834E-01 ( -2.113eV) + -0.1292256E+00 ( -3.516eV) + -0.1513766E+00 ( -4.119eV) + -0.1522101E+00 ( -4.142eV) + -0.1761309E+00 ( -4.793eV) + -0.1820077E+00 ( -4.953eV) + -0.2468278E+00 ( -6.717eV) + -0.2516443E+00 ( -6.848eV) + -0.2813096E+00 ( -7.655eV) + -0.3036465E+00 ( -8.263eV) + -0.4065696E+00 ( -11.063eV) + + Total PSPW energy : -0.2089065666E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306404E+01 + main loop : 0.115461E+02 + epilogue : 0.369182E-01 + total : 0.146471E+02 + cputime/step: 0.160363E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.885072E-01 0.122927E-02 + dot products : 0.238028E+01 0.330594E-01 + geodesic : 0.206599E+01 0.286944E-01 + ffm_dgemm : 0.377664E+00 0.524534E-02 + fmf_dgemm : 0.153356E+01 0.212994E-01 + m_diagonalize : 0.371094E-01 0.515408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255682E+00 0.355114E-02 + local pseudopotentials : 0.613928E-03 0.852678E-05 + non-local pseudopotentials : 0.300242E+01 0.417003E-01 + hartree potentials : 0.109062E-01 0.151475E-03 + ion-ion interaction : 0.118589E+01 0.164707E-01 + structure factors : 0.961611E-01 0.133557E-02 + phase factors : 0.691414E-04 0.960297E-06 + masking and packing : 0.323966E+00 0.449953E-02 + queue fft : 0.329368E+01 0.457456E-01 + queue fft (serial) : 0.178751E+01 0.248265E-01 + queue fft (message passing): 0.122609E+01 0.170291E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:04:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:04:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995905933150 48.00000000000000 4.0940668498024024E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.269 0.839 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.710 beta= 90.140 gamma= 92.726 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512833 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:04:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088997848E+03 -0.89405E-06 0.11369E-03 + 20 -0.2088997864E+03 -0.13922E-07 0.60089E-07 + 30 -0.2088997865E+03 -0.94487E-09 0.70722E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:04:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088997865E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256752600E+02 ( 0.47016E+00/electron) + hartree energy : 0.4594448998E+02 ( 0.95718E+00/electron) + exc-corr energy : -0.5260093110E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009456069E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1483613740E+03 ( 0.30909E+01/electron) + V_local (planewave) : -0.1454515766E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4207535881E+01 ( -0.87657E-01/electron) + V_Coul (planewave) : 0.9188897996E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6802371548E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478881302E+00 + + orbital energies: + 0.6140076E+00 ( 16.708eV) + 0.5944925E+00 ( 16.177eV) + 0.5783805E+00 ( 15.739eV) + 0.5674736E+00 ( 15.442eV) + 0.5560270E+00 ( 15.130eV) + 0.5355211E+00 ( 14.572eV) + 0.5240970E+00 ( 14.262eV) + 0.5203905E+00 ( 14.161eV) + 0.4949831E+00 ( 13.469eV) + 0.4875494E+00 ( 13.267eV) + 0.4713155E+00 ( 12.825eV) + 0.4567245E+00 ( 12.428eV) + 0.4536137E+00 ( 12.344eV) + 0.4333726E+00 ( 11.793eV) + 0.4290820E+00 ( 11.676eV) + 0.4153211E+00 ( 11.302eV) + 0.4106320E+00 ( 11.174eV) + 0.3990944E+00 ( 10.860eV) + 0.3837301E+00 ( 10.442eV) + 0.3585941E+00 ( 9.758eV) + 0.3564847E+00 ( 9.701eV) + 0.3374159E+00 ( 9.182eV) + 0.3276935E+00 ( 8.917eV) + 0.3157305E+00 ( 8.592eV) + 0.2972736E+00 ( 8.089eV) + 0.2971826E+00 ( 8.087eV) + 0.2830983E+00 ( 7.704eV) + 0.2781118E+00 ( 7.568eV) + 0.2526358E+00 ( 6.875eV) + 0.2269762E+00 ( 6.176eV) + 0.2052824E+00 ( 5.586eV) + 0.2018665E+00 ( 5.493eV) + 0.1880394E+00 ( 5.117eV) + 0.1723960E+00 ( 4.691eV) + 0.1584804E+00 ( 4.313eV) + 0.1353701E+00 ( 3.684eV) + -0.7333967E-01 ( -1.996eV) + -0.7796063E-01 ( -2.121eV) + -0.1294204E+00 ( -3.522eV) + -0.1517022E+00 ( -4.128eV) + -0.1526458E+00 ( -4.154eV) + -0.1763813E+00 ( -4.800eV) + -0.1823446E+00 ( -4.962eV) + -0.2469843E+00 ( -6.721eV) + -0.2518041E+00 ( -6.852eV) + -0.2814845E+00 ( -7.660eV) + -0.3039049E+00 ( -8.270eV) + -0.4067044E+00 ( -11.067eV) + + Total PSPW energy : -0.2088997865E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308136E+01 + main loop : 0.969978E+01 + epilogue : 0.372102E-01 + total : 0.128184E+02 + cputime/step: 0.159013E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.754886E-01 0.123752E-02 + dot products : 0.198178E+01 0.324881E-01 + geodesic : 0.168929E+01 0.276932E-01 + ffm_dgemm : 0.330577E+00 0.541929E-02 + fmf_dgemm : 0.136526E+01 0.223812E-01 + m_diagonalize : 0.323210E-01 0.529852E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215940E+00 0.354000E-02 + local pseudopotentials : 0.592947E-03 0.972044E-05 + non-local pseudopotentials : 0.260469E+01 0.426998E-01 + hartree potentials : 0.949979E-02 0.155734E-03 + ion-ion interaction : 0.888993E+00 0.145737E-01 + structure factors : 0.776536E-01 0.127301E-02 + phase factors : 0.712872E-04 0.116864E-05 + masking and packing : 0.277579E+00 0.455048E-02 + queue fft : 0.280350E+01 0.459590E-01 + queue fft (serial) : 0.151192E+01 0.247856E-01 + queue fft (message passing): 0.105614E+01 0.173138E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:04:26 2011 <<< +warning: line search wanted E= -208.900364 found E= -208.896303 Flipped sign to alpha=-0.02 + + -------- + Step 174 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06193906 5.24437299 3.33449581 + 2 Si 14.0000 4.11596085 5.44160827 7.50713571 + 3 Si 14.0000 1.09417389 9.73280064 4.37990817 + 4 Si 14.0000 4.08372603 0.95318063 6.46172335 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79903372 7.61501244 8.96591919 + 7 Mg 12.0000 4.37886620 3.07096883 1.87571233 + 8 O 8.0000 1.00119801 8.18822085 1.87127235 + 9 O 8.0000 4.17670191 2.49776041 8.97035917 + 10 O 8.0000 3.57240463 6.66403015 4.34231774 + 11 O 8.0000 1.60549529 4.02195111 6.49931379 + 12 O 8.0000 1.60394513 4.40280043 0.47219131 + 13 O 8.0000 3.57395479 6.28318083 10.36944021 + 14 O 8.0000 1.72011163 1.35461415 2.72269906 + 15 O 8.0000 3.45778829 9.33136711 8.11893247 + 16 O 8.0000 4.51110731 10.30354433 3.95674509 + 17 O 8.0000 0.66679260 0.38243693 6.88488643 + 18 O 8.0000 -0.01978422 7.30346886 5.85546821 + 19 O 8.0000 5.19768413 3.38251241 4.98616332 + 20 H 1.0000 4.44422463 7.11808602 2.64295549 + 21 H 1.0000 0.73367528 3.56789524 8.19867604 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.105 gamma= 92.770 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:04:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.105 gamma= 92.770 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499323 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:04:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089065646E+03 -0.10451E-05 0.11431E-03 + 20 -0.2089065666E+03 -0.15477E-07 0.69298E-07 + 30 -0.2089065666E+03 -0.62001E-09 0.86100E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:04:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089065666E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258705704E+02 ( 0.47056E+00/electron) + hartree energy : 0.4596439602E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260620463E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009537110E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483970599E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454884974E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4219609627E+01 ( -0.87909E-01/electron) + V_Coul (planewave) : 0.9192879204E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803068795E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477930961E+00 + + orbital energies: + 0.6141672E+00 ( 16.712eV) + 0.5948560E+00 ( 16.187eV) + 0.5783492E+00 ( 15.738eV) + 0.5674276E+00 ( 15.441eV) + 0.5562127E+00 ( 15.135eV) + 0.5354819E+00 ( 14.571eV) + 0.5243499E+00 ( 14.268eV) + 0.5206187E+00 ( 14.167eV) + 0.4951339E+00 ( 13.473eV) + 0.4877334E+00 ( 13.272eV) + 0.4717217E+00 ( 12.836eV) + 0.4569990E+00 ( 12.436eV) + 0.4536501E+00 ( 12.345eV) + 0.4337288E+00 ( 11.802eV) + 0.4291256E+00 ( 11.677eV) + 0.4156283E+00 ( 11.310eV) + 0.4107828E+00 ( 11.178eV) + 0.3993929E+00 ( 10.868eV) + 0.3840027E+00 ( 10.449eV) + 0.3588459E+00 ( 9.765eV) + 0.3568728E+00 ( 9.711eV) + 0.3374879E+00 ( 9.184eV) + 0.3278526E+00 ( 8.921eV) + 0.3160987E+00 ( 8.602eV) + 0.2973795E+00 ( 8.092eV) + 0.2973551E+00 ( 8.092eV) + 0.2831972E+00 ( 7.706eV) + 0.2782205E+00 ( 7.571eV) + 0.2527706E+00 ( 6.878eV) + 0.2270100E+00 ( 6.177eV) + 0.2055336E+00 ( 5.593eV) + 0.2019586E+00 ( 5.496eV) + 0.1882626E+00 ( 5.123eV) + 0.1726410E+00 ( 4.698eV) + 0.1587206E+00 ( 4.319eV) + 0.1356958E+00 ( 3.692eV) + -0.7313015E-01 ( -1.990eV) + -0.7765819E-01 ( -2.113eV) + -0.1292255E+00 ( -3.516eV) + -0.1513767E+00 ( -4.119eV) + -0.1522104E+00 ( -4.142eV) + -0.1761308E+00 ( -4.793eV) + -0.1820077E+00 ( -4.953eV) + -0.2468277E+00 ( -6.717eV) + -0.2516441E+00 ( -6.848eV) + -0.2813097E+00 ( -7.655eV) + -0.3036466E+00 ( -8.263eV) + -0.4065696E+00 ( -11.063eV) + + Total PSPW energy : -0.2089065666E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00097 -0.00522 0.00993 ) + 2 Si ( -0.00097 0.00522 -0.00993 ) + 3 Si ( 0.00230 0.00560 -0.00564 ) + 4 Si ( -0.00230 -0.00560 0.00564 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01072 0.00283 -0.00038 ) + 7 Mg ( 0.01072 -0.00283 0.00038 ) + 8 O ( 0.01673 0.00229 0.00546 ) + 9 O ( -0.01673 -0.00229 -0.00546 ) + 10 O ( 0.00743 -0.00189 0.00229 ) + 11 O ( -0.00743 0.00189 -0.00229 ) + 12 O ( 0.00242 -0.02090 -0.00738 ) + 13 O ( -0.00242 0.02090 0.00738 ) + 14 O ( 0.00333 -0.00218 0.02133 ) + 15 O ( -0.00333 0.00218 -0.02133 ) + 16 O ( -0.04105 -0.02024 0.02476 ) + 17 O ( 0.04105 0.02024 -0.02476 ) + 18 O ( 0.00839 0.00342 -0.01676 ) + 19 O ( -0.00839 -0.00342 0.01676 ) + 20 H ( 0.00347 0.01085 -0.00533 ) + 21 H ( -0.00347 -0.01085 0.00533 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.989343E-01 + |F|/nion = 0.471116E-02 + max|Fatom|= 0.520360E-01 ( 2.676eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04745 0.03222 -0.03140 ) + ( 0.04715 0.02089 -0.02498 ) + ( -0.02625 -0.01971 0.07780 ) + =================================================== + |S| = 0.12120E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04173 + dE/db = 0.02058 + dE/dc = 0.08119 + dE/dalpha = 0.26022 + dE/dbeta = 0.21376 + dE/dgamma = -0.32375 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304497E+01 + main loop : 0.148852E+02 + epilogue : 0.370109E-01 + total : 0.179672E+02 + cputime/step: 0.222167E+00 ( 67 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.107925E+00 0.161082E-02 + dot products : 0.233133E+01 0.347960E-01 + geodesic : 0.174502E+01 0.260450E-01 + ffm_dgemm : 0.340379E+00 0.508028E-02 + fmf_dgemm : 0.139824E+01 0.208692E-01 + m_diagonalize : 0.335708E-01 0.501056E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.236421E+00 0.352868E-02 + local pseudopotentials : 0.435972E-02 0.650705E-04 + non-local pseudopotentials : 0.308674E+01 0.460707E-01 + hartree potentials : 0.102968E-01 0.153684E-03 + ion-ion interaction : 0.183116E+01 0.273307E-01 + structure factors : 0.970559E-01 0.144860E-02 + phase factors : 0.629425E-04 0.939440E-06 + masking and packing : 0.318851E+00 0.475897E-02 + queue fft : 0.306260E+01 0.457105E-01 + queue fft (serial) : 0.165954E+01 0.247693E-01 + queue fft (message passing): 0.114247E+01 0.170518E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:04:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 174 -208.90656661 -7.2D-03 0.29978 0.10594 0.00039 0.00249 14188.7 + ok + + Forcing step in negative mode 1 eval=-2.2D+03 grad= 3.4D-02 step=-9.0D-03 + Taking step in negative mode 2 eval=-3.9D-01 grad=-2.4D-02 step= 6.0D-02 + Restricting overall step due to large component. alpha= 0.34 + Restricting overall step due to uphill motion. alpha= 0.31 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:04:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963107828895 47.99999999999999 3.6892171105051830E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.532 -0.330 0.861 > + a2=< -0.083 10.950 0.042 > + a3=< -1.290 0.011 9.959 > + reciprocal: b1=< 0.946 0.007 0.123 > + b2=< 0.029 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.597 b= 10.950 c= 10.042 + alpha= 89.664 beta= 89.872 gamma= 93.268 + omega= 724.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62361495 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:04:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088867849E+03 -0.86719E-04 0.12771E-01 + 20 -0.2088869499E+03 -0.13102E-05 0.54648E-05 + 30 -0.2088869525E+03 -0.30241E-07 0.90940E-07 + 40 -0.2088869526E+03 -0.48364E-09 0.14094E-08 + 50 -0.2088869526E+03 -0.32556E-09 0.13974E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:05:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088869526E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2279196100E+02 ( 0.47483E+00/electron) + hartree energy : 0.4612566130E+02 ( 0.96095E+00/electron) + exc-corr energy : -0.5264295550E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2009892778E+03 ( -0.95709E+01/ion) + + kinetic (planewave) : 0.1485401433E+03 ( 0.30946E+01/electron) + V_local (planewave) : -0.1457068734E+03 ( -0.30356E+01/electron) + V_nl (planewave) : -0.4213650474E+01 ( -0.87784E-01/electron) + V_Coul (planewave) : 0.9225132261E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6807898099E+02 ( -0.14183E+01/electron) + Virial Coefficient : -0.8465602598E+00 + + orbital energies: + 0.6170956E+00 ( 16.792eV) + 0.5988826E+00 ( 16.297eV) + 0.5788231E+00 ( 15.751eV) + 0.5682572E+00 ( 15.463eV) + 0.5589137E+00 ( 15.209eV) + 0.5348215E+00 ( 14.553eV) + 0.5281467E+00 ( 14.372eV) + 0.5227475E+00 ( 14.225eV) + 0.4985920E+00 ( 13.567eV) + 0.4901988E+00 ( 13.339eV) + 0.4772905E+00 ( 12.988eV) + 0.4601504E+00 ( 12.521eV) + 0.4545491E+00 ( 12.369eV) + 0.4381734E+00 ( 11.923eV) + 0.4293641E+00 ( 11.684eV) + 0.4187497E+00 ( 11.395eV) + 0.4121954E+00 ( 11.216eV) + 0.4027624E+00 ( 10.960eV) + 0.3863037E+00 ( 10.512eV) + 0.3618220E+00 ( 9.846eV) + 0.3609585E+00 ( 9.822eV) + 0.3386781E+00 ( 9.216eV) + 0.3301297E+00 ( 8.983eV) + 0.3190672E+00 ( 8.682eV) + 0.2991225E+00 ( 8.140eV) + 0.2990882E+00 ( 8.139eV) + 0.2837618E+00 ( 7.722eV) + 0.2791017E+00 ( 7.595eV) + 0.2540810E+00 ( 6.914eV) + 0.2291991E+00 ( 6.237eV) + 0.2084412E+00 ( 5.672eV) + 0.2031617E+00 ( 5.528eV) + 0.1902092E+00 ( 5.176eV) + 0.1751673E+00 ( 4.767eV) + 0.1604989E+00 ( 4.367eV) + 0.1387492E+00 ( 3.776eV) + -0.7218597E-01 ( -1.964eV) + -0.7579168E-01 ( -2.062eV) + -0.1275242E+00 ( -3.470eV) + -0.1487505E+00 ( -4.048eV) + -0.1489634E+00 ( -4.054eV) + -0.1739594E+00 ( -4.734eV) + -0.1791555E+00 ( -4.875eV) + -0.2466324E+00 ( -6.711eV) + -0.2506326E+00 ( -6.820eV) + -0.2800719E+00 ( -7.621eV) + -0.3019221E+00 ( -8.216eV) + -0.4056847E+00 ( -11.039eV) + + Total PSPW energy : -0.2088869526E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306047E+01 + main loop : 0.148568E+02 + epilogue : 0.366249E-01 + total : 0.179539E+02 + cputime/step: 0.158051E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114148E+00 0.121434E-02 + dot products : 0.298792E+01 0.317864E-01 + geodesic : 0.263001E+01 0.279788E-01 + ffm_dgemm : 0.493888E+00 0.525412E-02 + fmf_dgemm : 0.199483E+01 0.212215E-01 + m_diagonalize : 0.493147E-01 0.524625E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333451E+00 0.354735E-02 + local pseudopotentials : 0.570059E-03 0.606446E-05 + non-local pseudopotentials : 0.388945E+01 0.413772E-01 + hartree potentials : 0.141780E-01 0.150830E-03 + ion-ion interaction : 0.148734E+01 0.158227E-01 + structure factors : 0.121523E+00 0.129280E-02 + phase factors : 0.729561E-04 0.776129E-06 + masking and packing : 0.417439E+00 0.444085E-02 + queue fft : 0.429216E+01 0.456613E-01 + queue fft (serial) : 0.234347E+01 0.249306E-01 + queue fft (message passing): 0.158943E+01 0.169088E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:05:02 2011 <<< + Line search: + step= 0.31 grad=-3.0D-02 hess= 3.0D-01 energy= -208.886953 mode=bracket + new step= 0.05 predicted energy= -208.907321 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:05:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.283 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.613 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.068 gamma= 92.850 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62476597 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:05:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088953756E+03 -0.62148E-04 0.90112E-02 + 20 -0.2088954936E+03 -0.97307E-06 0.37907E-05 + 30 -0.2088954956E+03 -0.23309E-07 0.69190E-07 + 40 -0.2088954957E+03 -0.73585E-09 0.99635E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:05:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954957E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262194188E+02 ( 0.47129E+00/electron) + hartree energy : 0.4598251054E+02 ( 0.95797E+00/electron) + exc-corr energy : -0.5261054551E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009607512E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484011004E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454990261E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4208783770E+01 ( -0.87683E-01/electron) + V_Coul (planewave) : 0.9196502107E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803636972E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475621689E+00 + + orbital energies: + 0.6145888E+00 ( 16.724eV) + 0.5955364E+00 ( 16.205eV) + 0.5782527E+00 ( 15.735eV) + 0.5674857E+00 ( 15.442eV) + 0.5567169E+00 ( 15.149eV) + 0.5359382E+00 ( 14.584eV) + 0.5251632E+00 ( 14.291eV) + 0.5211128E+00 ( 14.180eV) + 0.4956625E+00 ( 13.488eV) + 0.4880013E+00 ( 13.279eV) + 0.4726462E+00 ( 12.861eV) + 0.4575803E+00 ( 12.451eV) + 0.4538321E+00 ( 12.349eV) + 0.4344742E+00 ( 11.823eV) + 0.4291121E+00 ( 11.677eV) + 0.4162037E+00 ( 11.326eV) + 0.4110611E+00 ( 11.186eV) + 0.3999711E+00 ( 10.884eV) + 0.3843526E+00 ( 10.459eV) + 0.3593755E+00 ( 9.779eV) + 0.3575729E+00 ( 9.730eV) + 0.3378219E+00 ( 9.193eV) + 0.3282545E+00 ( 8.932eV) + 0.3166819E+00 ( 8.617eV) + 0.2978320E+00 ( 8.104eV) + 0.2976215E+00 ( 8.099eV) + 0.2833416E+00 ( 7.710eV) + 0.2782831E+00 ( 7.573eV) + 0.2528744E+00 ( 6.881eV) + 0.2273928E+00 ( 6.188eV) + 0.2058849E+00 ( 5.602eV) + 0.2022274E+00 ( 5.503eV) + 0.1886527E+00 ( 5.134eV) + 0.1731282E+00 ( 4.711eV) + 0.1590795E+00 ( 4.329eV) + 0.1362613E+00 ( 3.708eV) + -0.7304652E-01 ( -1.988eV) + -0.7745944E-01 ( -2.108eV) + -0.1290142E+00 ( -3.511eV) + -0.1510547E+00 ( -4.110eV) + -0.1517301E+00 ( -4.129eV) + -0.1758005E+00 ( -4.784eV) + -0.1815765E+00 ( -4.941eV) + -0.2468128E+00 ( -6.716eV) + -0.2515314E+00 ( -6.845eV) + -0.2811664E+00 ( -7.651eV) + -0.3033812E+00 ( -8.255eV) + -0.4064334E+00 ( -11.060eV) + + Total PSPW energy : -0.2088954957E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.314233E+01 + main loop : 0.137835E+02 + epilogue : 0.376279E-01 + total : 0.169635E+02 + cputime/step: 0.160273E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.105009E+00 0.122104E-02 + dot products : 0.279465E+01 0.324959E-01 + geodesic : 0.267798E+01 0.311393E-01 + ffm_dgemm : 0.467748E+00 0.543893E-02 + fmf_dgemm : 0.201098E+01 0.233834E-01 + m_diagonalize : 0.450428E-01 0.523753E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.305104E+00 0.354772E-02 + local pseudopotentials : 0.723124E-03 0.840841E-05 + non-local pseudopotentials : 0.357860E+01 0.416117E-01 + hartree potentials : 0.135128E-01 0.157126E-03 + ion-ion interaction : 0.118667E+01 0.137985E-01 + structure factors : 0.102717E+00 0.119438E-02 + phase factors : 0.519753E-04 0.604363E-06 + masking and packing : 0.389288E+00 0.452661E-02 + queue fft : 0.396260E+01 0.460768E-01 + queue fft (serial) : 0.214324E+01 0.249214E-01 + queue fft (message passing): 0.149097E+01 0.173369E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:05:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:05:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995863384827 48.00000000000001 4.1366151734223422E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.790 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493624 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:05:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993079E+03 -0.18323E-05 0.19289E-03 + 20 -0.2088993115E+03 -0.26548E-07 0.12317E-06 + 30 -0.2088993115E+03 -0.58891E-09 0.19735E-08 + 40 -0.2088993115E+03 -0.38899E-09 0.22727E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:05:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993115E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259684731E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596517052E+02 ( 0.95761E+00/electron) + exc-corr energy : -0.5260641986E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009555175E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483876569E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454786168E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211584737E+01 ( -0.87741E-01/electron) + V_Coul (planewave) : 0.9193034104E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803094905E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477174734E+00 + + orbital energies: + 0.6143130E+00 ( 16.716eV) + 0.5950629E+00 ( 16.193eV) + 0.5782809E+00 ( 15.736eV) + 0.5674767E+00 ( 15.442eV) + 0.5564513E+00 ( 15.142eV) + 0.5359137E+00 ( 14.583eV) + 0.5246314E+00 ( 14.276eV) + 0.5207729E+00 ( 14.171eV) + 0.4952928E+00 ( 13.478eV) + 0.4877074E+00 ( 13.271eV) + 0.4718254E+00 ( 12.839eV) + 0.4571100E+00 ( 12.439eV) + 0.4537193E+00 ( 12.346eV) + 0.4339431E+00 ( 11.808eV) + 0.4290372E+00 ( 11.675eV) + 0.4158334E+00 ( 11.315eV) + 0.4109123E+00 ( 11.182eV) + 0.3994948E+00 ( 10.871eV) + 0.3840888E+00 ( 10.452eV) + 0.3590007E+00 ( 9.769eV) + 0.3570514E+00 ( 9.716eV) + 0.3376073E+00 ( 9.187eV) + 0.3279104E+00 ( 8.923eV) + 0.3163079E+00 ( 8.607eV) + 0.2976280E+00 ( 8.099eV) + 0.2974690E+00 ( 8.095eV) + 0.2833050E+00 ( 7.709eV) + 0.2781944E+00 ( 7.570eV) + 0.2527569E+00 ( 6.878eV) + 0.2271036E+00 ( 6.180eV) + 0.2056350E+00 ( 5.596eV) + 0.2020794E+00 ( 5.499eV) + 0.1884123E+00 ( 5.127eV) + 0.1727446E+00 ( 4.701eV) + 0.1588744E+00 ( 4.323eV) + 0.1358811E+00 ( 3.698eV) + -0.7314437E-01 ( -1.990eV) + -0.7764696E-01 ( -2.113eV) + -0.1292113E+00 ( -3.516eV) + -0.1513356E+00 ( -4.118eV) + -0.1521287E+00 ( -4.140eV) + -0.1760627E+00 ( -4.791eV) + -0.1819179E+00 ( -4.950eV) + -0.2468627E+00 ( -6.718eV) + -0.2516602E+00 ( -6.848eV) + -0.2812975E+00 ( -7.655eV) + -0.3035911E+00 ( -8.261eV) + -0.4065459E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993115E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306045E+01 + main loop : 0.115987E+02 + epilogue : 0.374191E-01 + total : 0.146966E+02 + cputime/step: 0.158887E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.901875E-01 0.123545E-02 + dot products : 0.232501E+01 0.318495E-01 + geodesic : 0.196679E+01 0.269423E-01 + ffm_dgemm : 0.378816E+00 0.518926E-02 + fmf_dgemm : 0.157878E+01 0.216272E-01 + m_diagonalize : 0.371919E-01 0.509478E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257581E+00 0.352850E-02 + local pseudopotentials : 0.605106E-03 0.828913E-05 + non-local pseudopotentials : 0.309739E+01 0.424300E-01 + hartree potentials : 0.113649E-01 0.155684E-03 + ion-ion interaction : 0.118081E+01 0.161754E-01 + structure factors : 0.973876E-01 0.133408E-02 + phase factors : 0.667572E-04 0.914482E-06 + masking and packing : 0.327623E+00 0.448799E-02 + queue fft : 0.334292E+01 0.457934E-01 + queue fft (serial) : 0.180140E+01 0.246767E-01 + queue fft (message passing): 0.125974E+01 0.172567E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:05:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:05:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995898583631 48.00000000000001 4.1014163691954764E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.115 gamma= 92.750 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505033 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:05:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003534E+03 -0.10394E-05 0.10237E-03 + 20 -0.2089003553E+03 -0.13642E-07 0.63108E-07 + 30 -0.2089003553E+03 -0.86060E-09 0.76141E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:05:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003553E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257914720E+02 ( 0.47040E+00/electron) + hartree energy : 0.4595116443E+02 ( 0.95732E+00/electron) + exc-corr energy : -0.5260333809E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009518735E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483736494E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454602331E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4209724391E+01 ( -0.87703E-01/electron) + V_Coul (planewave) : 0.9190232887E+02 ( 0.19146E+01/electron) + V_xc. (planewave) : -0.6802687353E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478223910E+00 + + orbital energies: + 0.6141548E+00 ( 16.712eV) + 0.5946631E+00 ( 16.182eV) + 0.5784765E+00 ( 15.741eV) + 0.5675509E+00 ( 15.444eV) + 0.5561313E+00 ( 15.133eV) + 0.5354652E+00 ( 14.571eV) + 0.5242754E+00 ( 14.266eV) + 0.5205137E+00 ( 14.164eV) + 0.4951613E+00 ( 13.474eV) + 0.4876928E+00 ( 13.271eV) + 0.4715719E+00 ( 12.832eV) + 0.4568903E+00 ( 12.433eV) + 0.4537056E+00 ( 12.346eV) + 0.4336288E+00 ( 11.800eV) + 0.4291134E+00 ( 11.677eV) + 0.4154740E+00 ( 11.306eV) + 0.4106929E+00 ( 11.176eV) + 0.3992994E+00 ( 10.866eV) + 0.3838889E+00 ( 10.446eV) + 0.3587423E+00 ( 9.762eV) + 0.3566906E+00 ( 9.706eV) + 0.3374719E+00 ( 9.183eV) + 0.3277839E+00 ( 8.920eV) + 0.3159404E+00 ( 8.597eV) + 0.2973730E+00 ( 8.092eV) + 0.2972587E+00 ( 8.089eV) + 0.2831456E+00 ( 7.705eV) + 0.2781851E+00 ( 7.570eV) + 0.2527061E+00 ( 6.877eV) + 0.2270877E+00 ( 6.179eV) + 0.2054583E+00 ( 5.591eV) + 0.2019114E+00 ( 5.494eV) + 0.1881577E+00 ( 5.120eV) + 0.1725094E+00 ( 4.694eV) + 0.1585808E+00 ( 4.315eV) + 0.1355363E+00 ( 3.688eV) + -0.7324524E-01 ( -1.993eV) + -0.7779576E-01 ( -2.117eV) + -0.1293383E+00 ( -3.520eV) + -0.1515470E+00 ( -4.124eV) + -0.1524241E+00 ( -4.148eV) + -0.1762707E+00 ( -4.797eV) + -0.1821726E+00 ( -4.957eV) + -0.2469201E+00 ( -6.719eV) + -0.2517606E+00 ( -6.851eV) + -0.2814142E+00 ( -7.658eV) + -0.3037653E+00 ( -8.266eV) + -0.4066621E+00 ( -11.066eV) + + Total PSPW energy : -0.2089003553E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306579E+01 + main loop : 0.101159E+02 + epilogue : 0.381160E-01 + total : 0.132198E+02 + cputime/step: 0.155629E+00 ( 65 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.805857E-01 0.123978E-02 + dot products : 0.207300E+01 0.318923E-01 + geodesic : 0.173039E+01 0.266214E-01 + ffm_dgemm : 0.328595E+00 0.505531E-02 + fmf_dgemm : 0.138895E+01 0.213684E-01 + m_diagonalize : 0.320449E-01 0.492998E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.229467E+00 0.353026E-02 + local pseudopotentials : 0.591993E-03 0.910759E-05 + non-local pseudopotentials : 0.274071E+01 0.421648E-01 + hartree potentials : 0.102348E-01 0.157459E-03 + ion-ion interaction : 0.885265E+00 0.136195E-01 + structure factors : 0.790856E-01 0.121670E-02 + phase factors : 0.731945E-04 0.112607E-05 + masking and packing : 0.294636E+00 0.453285E-02 + queue fft : 0.298363E+01 0.459020E-01 + queue fft (serial) : 0.160579E+01 0.247045E-01 + queue fft (message passing): 0.112605E+01 0.173239E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:05:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:05:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995442476304 48.00000000000000 4.5575236960360144E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.790 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493624 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:05:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993194E+03 -0.99327E-06 0.95935E-04 + 20 -0.2088993213E+03 -0.12518E-07 0.59862E-07 + 30 -0.2088993213E+03 -0.87549E-09 0.67008E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993213E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259706210E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596406957E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5260636097E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009568237E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483874391E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454761653E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211480021E+01 ( -0.87739E-01/electron) + V_Coul (planewave) : 0.9192813914E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803087081E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477158024E+00 + + orbital energies: + 0.6143187E+00 ( 16.717eV) + 0.5950476E+00 ( 16.192eV) + 0.5782785E+00 ( 15.736eV) + 0.5674724E+00 ( 15.442eV) + 0.5564465E+00 ( 15.142eV) + 0.5359211E+00 ( 14.583eV) + 0.5246281E+00 ( 14.276eV) + 0.5207936E+00 ( 14.172eV) + 0.4952884E+00 ( 13.478eV) + 0.4877109E+00 ( 13.271eV) + 0.4718416E+00 ( 12.840eV) + 0.4571016E+00 ( 12.438eV) + 0.4537116E+00 ( 12.346eV) + 0.4339510E+00 ( 11.809eV) + 0.4290397E+00 ( 11.675eV) + 0.4158268E+00 ( 11.315eV) + 0.4109140E+00 ( 11.182eV) + 0.3994974E+00 ( 10.871eV) + 0.3840884E+00 ( 10.452eV) + 0.3590072E+00 ( 9.769eV) + 0.3570357E+00 ( 9.716eV) + 0.3376180E+00 ( 9.187eV) + 0.3279121E+00 ( 8.923eV) + 0.3163019E+00 ( 8.607eV) + 0.2976242E+00 ( 8.099eV) + 0.2974665E+00 ( 8.095eV) + 0.2833189E+00 ( 7.710eV) + 0.2782116E+00 ( 7.571eV) + 0.2527590E+00 ( 6.878eV) + 0.2271057E+00 ( 6.180eV) + 0.2056343E+00 ( 5.596eV) + 0.2020772E+00 ( 5.499eV) + 0.1884109E+00 ( 5.127eV) + 0.1727771E+00 ( 4.702eV) + 0.1588596E+00 ( 4.323eV) + 0.1358763E+00 ( 3.697eV) + -0.7315161E-01 ( -1.991eV) + -0.7764229E-01 ( -2.113eV) + -0.1292061E+00 ( -3.516eV) + -0.1513373E+00 ( -4.118eV) + -0.1521254E+00 ( -4.140eV) + -0.1760452E+00 ( -4.790eV) + -0.1819003E+00 ( -4.950eV) + -0.2468649E+00 ( -6.718eV) + -0.2516554E+00 ( -6.848eV) + -0.2813020E+00 ( -7.655eV) + -0.3035740E+00 ( -8.261eV) + -0.4065388E+00 ( -11.063eV) + + Total PSPW energy : -0.2088993213E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306258E+01 + main loop : 0.974914E+01 + epilogue : 0.366011E-01 + total : 0.128483E+02 + cputime/step: 0.157244E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.763845E-01 0.123201E-02 + dot products : 0.197293E+01 0.318215E-01 + geodesic : 0.171263E+01 0.276231E-01 + ffm_dgemm : 0.330801E+00 0.533550E-02 + fmf_dgemm : 0.137310E+01 0.221467E-01 + m_diagonalize : 0.321801E-01 0.519033E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218603E+00 0.352586E-02 + local pseudopotentials : 0.595093E-03 0.959827E-05 + non-local pseudopotentials : 0.258023E+01 0.416165E-01 + hartree potentials : 0.963545E-02 0.155410E-03 + ion-ion interaction : 0.887959E+00 0.143219E-01 + structure factors : 0.766082E-01 0.123562E-02 + phase factors : 0.679493E-04 0.109596E-05 + masking and packing : 0.279040E+00 0.450064E-02 + queue fft : 0.283475E+01 0.457217E-01 + queue fft (serial) : 0.152702E+01 0.246293E-01 + queue fft (message passing): 0.106817E+01 0.172285E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:00 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.790 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493624 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993398E+03 -0.15827E-07 0.37679E-05 + 20 -0.2088993398E+03 -0.73189E-09 0.66014E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993398E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259747805E+02 ( 0.47078E+00/electron) + hartree energy : 0.4596185742E+02 ( 0.95754E+00/electron) + exc-corr energy : -0.5260623706E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009594302E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483869735E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454712503E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211253217E+01 ( -0.87734E-01/electron) + V_Coul (planewave) : 0.9192371485E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803070679E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477125215E+00 + + orbital energies: + 0.6143298E+00 ( 16.717eV) + 0.5950164E+00 ( 16.191eV) + 0.5782729E+00 ( 15.736eV) + 0.5674631E+00 ( 15.442eV) + 0.5564366E+00 ( 15.142eV) + 0.5359356E+00 ( 14.584eV) + 0.5246212E+00 ( 14.276eV) + 0.5208347E+00 ( 14.173eV) + 0.4952794E+00 ( 13.477eV) + 0.4877168E+00 ( 13.272eV) + 0.4718740E+00 ( 12.840eV) + 0.4570844E+00 ( 12.438eV) + 0.4536965E+00 ( 12.346eV) + 0.4339669E+00 ( 11.809eV) + 0.4290447E+00 ( 11.675eV) + 0.4158138E+00 ( 11.315eV) + 0.4109174E+00 ( 11.182eV) + 0.3995029E+00 ( 10.871eV) + 0.3840876E+00 ( 10.452eV) + 0.3590198E+00 ( 9.770eV) + 0.3570040E+00 ( 9.715eV) + 0.3376391E+00 ( 9.188eV) + 0.3279153E+00 ( 8.923eV) + 0.3162901E+00 ( 8.607eV) + 0.2976173E+00 ( 8.099eV) + 0.2974611E+00 ( 8.094eV) + 0.2833462E+00 ( 7.710eV) + 0.2782463E+00 ( 7.572eV) + 0.2527634E+00 ( 6.878eV) + 0.2271100E+00 ( 6.180eV) + 0.2056333E+00 ( 5.596eV) + 0.2020731E+00 ( 5.499eV) + 0.1884079E+00 ( 5.127eV) + 0.1728419E+00 ( 4.703eV) + 0.1588297E+00 ( 4.322eV) + 0.1358669E+00 ( 3.697eV) + -0.7316674E-01 ( -1.991eV) + -0.7763345E-01 ( -2.113eV) + -0.1291961E+00 ( -3.516eV) + -0.1513402E+00 ( -4.118eV) + -0.1521181E+00 ( -4.139eV) + -0.1760110E+00 ( -4.790eV) + -0.1818652E+00 ( -4.949eV) + -0.2468694E+00 ( -6.718eV) + -0.2516462E+00 ( -6.848eV) + -0.2813103E+00 ( -7.655eV) + -0.3035396E+00 ( -8.260eV) + -0.4065249E+00 ( -11.062eV) + + Total PSPW energy : -0.2088993398E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223657E+00 + main loop : 0.630667E+01 + epilogue : 0.374138E-01 + total : 0.656774E+01 + cputime/step: 0.157667E+00 ( 40 evalulations, 17 linesearches) + + +Time spent doing total step + FFTs : 0.500679E-01 0.125170E-02 + dot products : 0.126220E+01 0.315549E-01 + geodesic : 0.104671E+01 0.261677E-01 + ffm_dgemm : 0.208396E+00 0.520990E-02 + fmf_dgemm : 0.867519E+00 0.216880E-01 + m_diagonalize : 0.201280E-01 0.503200E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141051E+00 0.352627E-02 + local pseudopotentials : 0.623226E-03 0.155807E-04 + non-local pseudopotentials : 0.169170E+01 0.422926E-01 + hartree potentials : 0.617290E-02 0.154322E-03 + ion-ion interaction : 0.589844E+00 0.147461E-01 + structure factors : 0.511587E-01 0.127897E-02 + phase factors : 0.679493E-04 0.169873E-05 + masking and packing : 0.183603E+00 0.459006E-02 + queue fft : 0.182798E+01 0.456995E-01 + queue fft (serial) : 0.986562E+00 0.246641E-01 + queue fft (message passing): 0.687651E+00 0.171913E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:06 2011 <<< +warning: line search wanted E= -208.907321 found E= -208.895496 Giving up search, set alpha= 0.01 + + -------- + Step 175 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06195508 5.24389456 3.33490859 + 2 Si 14.0000 4.11555901 5.44097613 7.50714736 + 3 Si 14.0000 1.09427360 9.73250209 4.37991735 + 4 Si 14.0000 4.08324049 0.95236860 6.46213861 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79888487 7.61464763 8.96599851 + 7 Mg 12.0000 4.37862923 3.07022305 1.87605745 + 8 O 8.0000 1.00121735 8.18776863 1.87141117 + 9 O 8.0000 4.17629674 2.49710205 8.97064478 + 10 O 8.0000 3.57217478 6.66328610 4.34242417 + 11 O 8.0000 1.60533931 4.02158459 6.49963178 + 12 O 8.0000 1.60411173 4.40248596 0.47238776 + 13 O 8.0000 3.57340237 6.28238473 10.36966820 + 14 O 8.0000 1.71986910 1.35453633 2.72308805 + 15 O 8.0000 3.45764499 9.33033435 8.11896791 + 16 O 8.0000 4.51032718 10.30244508 3.95715177 + 17 O 8.0000 0.66718691 0.38242560 6.88490418 + 18 O 8.0000 -0.01951738 7.30346037 5.85522658 + 19 O 8.0000 5.19703147 3.38141032 4.98682938 + 20 H 1.0000 4.44326516 7.11710112 2.64224338 + 21 H 1.0000 0.73424894 3.56776957 8.19981257 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.100 gamma= 92.780 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.100 gamma= 92.780 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496472 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991116E+03 -0.38075E-07 0.84987E-05 + 20 -0.2088991116E+03 -0.45702E-09 0.18549E-08 + 30 -0.2088991116E+03 -0.27731E-09 0.15188E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991116E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259277739E+02 ( 0.47068E+00/electron) + hartree energy : 0.4596153128E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260556890E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009546181E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483832772E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454729874E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210745660E+01 ( -0.87724E-01/electron) + V_Coul (planewave) : 0.9192306256E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802982926E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477404070E+00 + + orbital energies: + 0.6142586E+00 ( 16.715eV) + 0.5949935E+00 ( 16.191eV) + 0.5782682E+00 ( 15.736eV) + 0.5674607E+00 ( 15.442eV) + 0.5564020E+00 ( 15.141eV) + 0.5359408E+00 ( 14.584eV) + 0.5245638E+00 ( 14.274eV) + 0.5207339E+00 ( 14.170eV) + 0.4952226E+00 ( 13.476eV) + 0.4876554E+00 ( 13.270eV) + 0.4717295E+00 ( 12.837eV) + 0.4570512E+00 ( 12.437eV) + 0.4536996E+00 ( 12.346eV) + 0.4338557E+00 ( 11.806eV) + 0.4290284E+00 ( 11.675eV) + 0.4157717E+00 ( 11.314eV) + 0.4108892E+00 ( 11.181eV) + 0.3994242E+00 ( 10.869eV) + 0.3840409E+00 ( 10.450eV) + 0.3589425E+00 ( 9.767eV) + 0.3569699E+00 ( 9.714eV) + 0.3375904E+00 ( 9.186eV) + 0.3278648E+00 ( 8.922eV) + 0.3162498E+00 ( 8.606eV) + 0.2975998E+00 ( 8.098eV) + 0.2974340E+00 ( 8.094eV) + 0.2832923E+00 ( 7.709eV) + 0.2781773E+00 ( 7.570eV) + 0.2527295E+00 ( 6.877eV) + 0.2270604E+00 ( 6.179eV) + 0.2055745E+00 ( 5.594eV) + 0.2020601E+00 ( 5.498eV) + 0.1883761E+00 ( 5.126eV) + 0.1726991E+00 ( 4.699eV) + 0.1588376E+00 ( 4.322eV) + 0.1358208E+00 ( 3.696eV) + -0.7316858E-01 ( -1.991eV) + -0.7769020E-01 ( -2.114eV) + -0.1292487E+00 ( -3.517eV) + -0.1513898E+00 ( -4.120eV) + -0.1522058E+00 ( -4.142eV) + -0.1761113E+00 ( -4.792eV) + -0.1819809E+00 ( -4.952eV) + -0.2468741E+00 ( -6.718eV) + -0.2516842E+00 ( -6.849eV) + -0.2813275E+00 ( -7.655eV) + -0.3036312E+00 ( -8.262eV) + -0.4065677E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991116E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00095 -0.00513 0.00980 ) + 2 Si ( -0.00095 0.00513 -0.00980 ) + 3 Si ( 0.00380 0.00644 -0.00631 ) + 4 Si ( -0.00380 -0.00644 0.00631 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01088 0.00273 -0.00044 ) + 7 Mg ( 0.01088 -0.00273 0.00044 ) + 8 O ( 0.01109 -0.00073 0.00815 ) + 9 O ( -0.01109 0.00073 -0.00815 ) + 10 O ( 0.01418 0.00172 -0.00095 ) + 11 O ( -0.01418 -0.00172 0.00095 ) + 12 O ( 0.01055 -0.01619 -0.01137 ) + 13 O ( -0.01055 0.01619 0.01137 ) + 14 O ( 0.00276 -0.00284 0.02149 ) + 15 O ( -0.00276 0.00284 -0.02149 ) + 16 O ( -0.04241 -0.02076 0.02536 ) + 17 O ( 0.04241 0.02076 -0.02536 ) + 18 O ( 0.01151 0.00528 -0.01811 ) + 19 O ( -0.01151 -0.00528 0.01811 ) + 20 H ( 0.00321 0.01064 -0.00507 ) + 21 H ( -0.00321 -0.01064 0.00507 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102268E+00 + |F|/nion = 0.486991E-02 + max|Fatom|= 0.535908E-01 ( 2.756eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04805 0.03263 -0.03200 ) + ( 0.04771 0.02071 -0.02540 ) + ( -0.02716 -0.02007 0.07742 ) + =================================================== + |S| = 0.12199E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04217 + dE/db = 0.02039 + dE/dc = 0.08089 + dE/dalpha = 0.26469 + dE/dbeta = 0.22024 + dE/dgamma = -0.32767 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304571E+01 + main loop : 0.126692E+02 + epilogue : 0.365510E-01 + total : 0.157515E+02 + cputime/step: 0.253385E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.893219E-01 0.178644E-02 + dot products : 0.183178E+01 0.366355E-01 + geodesic : 0.136264E+01 0.272528E-01 + ffm_dgemm : 0.257614E+00 0.515228E-02 + fmf_dgemm : 0.105931E+01 0.211861E-01 + m_diagonalize : 0.252957E-01 0.505915E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176628E+00 0.353256E-02 + local pseudopotentials : 0.470829E-02 0.941658E-04 + non-local pseudopotentials : 0.246408E+01 0.492815E-01 + hartree potentials : 0.769544E-02 0.153909E-03 + ion-ion interaction : 0.183147E+01 0.366294E-01 + structure factors : 0.848498E-01 0.169700E-02 + phase factors : 0.720024E-04 0.144005E-05 + masking and packing : 0.248888E+00 0.497777E-02 + queue fft : 0.228438E+01 0.456876E-01 + queue fft (serial) : 0.123913E+01 0.247826E-01 + queue fft (message passing): 0.856594E+00 0.171319E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:22 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 175 -208.89911162 7.5D-03 0.30741 0.10850 0.00016 0.00112 14286.7 + ok ok + + Forcing step in negative mode 1 eval=-2.4D+03 grad= 2.4D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-4.5D-01 grad=-2.7D-02 step= 5.9D-02 + Restricting overall step due to large component. alpha= 0.37 + Restricting overall step due to uphill motion. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983515608758 48.00000000000000 1.6484391241533558E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.543 -0.306 0.853 > + a2=< -0.083 10.952 0.042 > + a3=< -1.293 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.605 b= 10.953 c= 10.043 + alpha= 89.682 beta= 89.972 gamma= 93.058 + omega= 725.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62421763 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088935239E+03 -0.20310E-04 0.25907E-02 + 20 -0.2088935622E+03 -0.29534E-06 0.13335E-05 + 30 -0.2088935628E+03 -0.70668E-08 0.21421E-07 + 40 -0.2088935628E+03 -0.89500E-09 0.22713E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088935628E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2269999902E+02 ( 0.47292E+00/electron) + hartree energy : 0.4603447780E+02 ( 0.95905E+00/electron) + exc-corr energy : -0.5262642827E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009898667E+03 ( -0.95709E+01/ion) + + kinetic (planewave) : 0.1484723939E+03 ( 0.30932E+01/electron) + V_local (planewave) : -0.1455687577E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4215381872E+01 ( -0.87820E-01/electron) + V_Coul (planewave) : 0.9206895559E+02 ( 0.19181E+01/electron) + V_xc. (planewave) : -0.6805721094E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8471096315E+00 + + orbital energies: + 0.6156679E+00 ( 16.753eV) + 0.5971734E+00 ( 16.250eV) + 0.5785560E+00 ( 15.743eV) + 0.5680394E+00 ( 15.457eV) + 0.5577857E+00 ( 15.178eV) + 0.5356948E+00 ( 14.577eV) + 0.5262391E+00 ( 14.320eV) + 0.5220348E+00 ( 14.205eV) + 0.4969692E+00 ( 13.523eV) + 0.4891572E+00 ( 13.311eV) + 0.4744161E+00 ( 12.910eV) + 0.4588701E+00 ( 12.487eV) + 0.4542032E+00 ( 12.360eV) + 0.4359260E+00 ( 11.862eV) + 0.4292414E+00 ( 11.680eV) + 0.4175357E+00 ( 11.362eV) + 0.4115249E+00 ( 11.198eV) + 0.4011635E+00 ( 10.916eV) + 0.3852652E+00 ( 10.484eV) + 0.3603734E+00 ( 9.806eV) + 0.3591377E+00 ( 9.773eV) + 0.3382151E+00 ( 9.203eV) + 0.3292239E+00 ( 8.959eV) + 0.3178421E+00 ( 8.649eV) + 0.2983836E+00 ( 8.119eV) + 0.2982314E+00 ( 8.115eV) + 0.2836855E+00 ( 7.720eV) + 0.2785244E+00 ( 7.579eV) + 0.2533217E+00 ( 6.893eV) + 0.2282127E+00 ( 6.210eV) + 0.2068752E+00 ( 5.629eV) + 0.2026485E+00 ( 5.514eV) + 0.1893499E+00 ( 5.153eV) + 0.1739187E+00 ( 4.733eV) + 0.1599820E+00 ( 4.353eV) + 0.1372211E+00 ( 3.734eV) + -0.7247085E-01 ( -1.972eV) + -0.7671025E-01 ( -2.087eV) + -0.1280847E+00 ( -3.485eV) + -0.1500952E+00 ( -4.084eV) + -0.1504464E+00 ( -4.094eV) + -0.1749821E+00 ( -4.762eV) + -0.1805093E+00 ( -4.912eV) + -0.2465557E+00 ( -6.709eV) + -0.2511625E+00 ( -6.835eV) + -0.2806925E+00 ( -7.638eV) + -0.3028374E+00 ( -8.241eV) + -0.4060642E+00 ( -11.050eV) + + Total PSPW energy : -0.2088935628E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308895E+01 + main loop : 0.119668E+02 + epilogue : 0.379300E-01 + total : 0.150937E+02 + cputime/step: 0.149585E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.977550E-01 0.122194E-02 + dot products : 0.232282E+01 0.290353E-01 + geodesic : 0.203371E+01 0.254214E-01 + ffm_dgemm : 0.421448E+00 0.526810E-02 + fmf_dgemm : 0.167444E+01 0.209305E-01 + m_diagonalize : 0.413620E-01 0.517026E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282504E+00 0.353130E-02 + local pseudopotentials : 0.617981E-03 0.772476E-05 + non-local pseudopotentials : 0.307350E+01 0.384187E-01 + hartree potentials : 0.118842E-01 0.148553E-03 + ion-ion interaction : 0.118089E+01 0.147611E-01 + structure factors : 0.978682E-01 0.122335E-02 + phase factors : 0.562668E-04 0.703335E-06 + masking and packing : 0.361589E+00 0.451986E-02 + queue fft : 0.358334E+01 0.447918E-01 + queue fft (serial) : 0.196729E+01 0.245911E-01 + queue fft (message passing): 0.131990E+01 0.164987E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:37 2011 <<< + Line search: + step= 0.18 grad=-2.7D-02 hess= 3.1D-01 energy= -208.893563 mode=bracket + new step= 0.04 predicted energy= -208.899693 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.283 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.613 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.070 gamma= 92.846 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62478681 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088952436E+03 -0.11536E-04 0.15265E-02 + 20 -0.2088952654E+03 -0.17031E-06 0.73415E-06 + 30 -0.2088952658E+03 -0.41956E-08 0.12415E-07 + 40 -0.2088952658E+03 -0.83104E-09 0.11051E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088952658E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261838480E+02 ( 0.47122E+00/electron) + hartree energy : 0.4597602876E+02 ( 0.95783E+00/electron) + exc-corr energy : -0.5260996165E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009632518E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483978402E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454877950E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4208126277E+01 ( -0.87669E-01/electron) + V_Coul (planewave) : 0.9195205753E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6803559165E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475827898E+00 + + orbital energies: + 0.6145278E+00 ( 16.722eV) + 0.5955067E+00 ( 16.205eV) + 0.5782626E+00 ( 15.735eV) + 0.5675260E+00 ( 15.443eV) + 0.5566761E+00 ( 15.148eV) + 0.5360227E+00 ( 14.586eV) + 0.5250579E+00 ( 14.288eV) + 0.5210977E+00 ( 14.180eV) + 0.4955967E+00 ( 13.486eV) + 0.4879850E+00 ( 13.279eV) + 0.4724991E+00 ( 12.857eV) + 0.4575706E+00 ( 12.451eV) + 0.4538376E+00 ( 12.350eV) + 0.4343506E+00 ( 11.819eV) + 0.4291005E+00 ( 11.677eV) + 0.4161728E+00 ( 11.325eV) + 0.4110378E+00 ( 11.185eV) + 0.3998949E+00 ( 10.882eV) + 0.3843186E+00 ( 10.458eV) + 0.3593028E+00 ( 9.777eV) + 0.3574974E+00 ( 9.728eV) + 0.3378227E+00 ( 9.193eV) + 0.3282247E+00 ( 8.932eV) + 0.3166301E+00 ( 8.616eV) + 0.2977748E+00 ( 8.103eV) + 0.2976017E+00 ( 8.098eV) + 0.2833668E+00 ( 7.711eV) + 0.2782526E+00 ( 7.572eV) + 0.2528338E+00 ( 6.880eV) + 0.2273452E+00 ( 6.186eV) + 0.2057838E+00 ( 5.600eV) + 0.2022114E+00 ( 5.502eV) + 0.1886153E+00 ( 5.133eV) + 0.1730586E+00 ( 4.709eV) + 0.1591001E+00 ( 4.329eV) + 0.1361621E+00 ( 3.705eV) + -0.7301864E-01 ( -1.987eV) + -0.7749364E-01 ( -2.109eV) + -0.1289830E+00 ( -3.510eV) + -0.1511079E+00 ( -4.112eV) + -0.1518245E+00 ( -4.131eV) + -0.1758623E+00 ( -4.785eV) + -0.1816540E+00 ( -4.943eV) + -0.2467918E+00 ( -6.716eV) + -0.2515704E+00 ( -6.846eV) + -0.2812041E+00 ( -7.652eV) + -0.3034620E+00 ( -8.258eV) + -0.4064611E+00 ( -11.060eV) + + Total PSPW energy : -0.2088952658E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304933E+01 + main loop : 0.128887E+02 + epilogue : 0.381169E-01 + total : 0.159761E+02 + cputime/step: 0.163148E+00 ( 79 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.972528E-01 0.123105E-02 + dot products : 0.265478E+01 0.336048E-01 + geodesic : 0.246246E+01 0.311703E-01 + ffm_dgemm : 0.416577E+00 0.527313E-02 + fmf_dgemm : 0.182151E+01 0.230571E-01 + m_diagonalize : 0.404310E-01 0.511785E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278478E+00 0.352504E-02 + local pseudopotentials : 0.616789E-03 0.780745E-05 + non-local pseudopotentials : 0.340211E+01 0.430647E-01 + hartree potentials : 0.128379E-01 0.162505E-03 + ion-ion interaction : 0.118028E+01 0.149403E-01 + structure factors : 0.997806E-01 0.126305E-02 + phase factors : 0.600815E-04 0.760525E-06 + masking and packing : 0.366281E+00 0.463647E-02 + queue fft : 0.364572E+01 0.461484E-01 + queue fft (serial) : 0.195480E+01 0.247443E-01 + queue fft (message passing): 0.138597E+01 0.175439E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995863121097 48.00000000000000 4.1368789027274033E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.093 gamma= 92.797 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492013 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993985E+03 -0.10265E-05 0.86936E-04 + 20 -0.2088994005E+03 -0.14465E-07 0.69142E-07 + 30 -0.2088994005E+03 -0.95190E-09 0.90256E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:07:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994005E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259902067E+02 ( 0.47081E+00/electron) + hartree energy : 0.4596630881E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260691544E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009567958E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483901528E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454800916E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4212059186E+01 ( -0.87751E-01/electron) + V_Coul (planewave) : 0.9193261763E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803159893E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477053885E+00 + + orbital energies: + 0.6143387E+00 ( 16.717eV) + 0.5951080E+00 ( 16.194eV) + 0.5782933E+00 ( 15.736eV) + 0.5674990E+00 ( 15.443eV) + 0.5564781E+00 ( 15.143eV) + 0.5359148E+00 ( 14.583eV) + 0.5246565E+00 ( 14.277eV) + 0.5207982E+00 ( 14.172eV) + 0.4953292E+00 ( 13.479eV) + 0.4877428E+00 ( 13.272eV) + 0.4718608E+00 ( 12.840eV) + 0.4571516E+00 ( 12.440eV) + 0.4537356E+00 ( 12.347eV) + 0.4339780E+00 ( 11.809eV) + 0.4290407E+00 ( 11.675eV) + 0.4158721E+00 ( 11.317eV) + 0.4109239E+00 ( 11.182eV) + 0.3995288E+00 ( 10.872eV) + 0.3841162E+00 ( 10.452eV) + 0.3590262E+00 ( 9.770eV) + 0.3570941E+00 ( 9.717eV) + 0.3376204E+00 ( 9.187eV) + 0.3279369E+00 ( 8.924eV) + 0.3163388E+00 ( 8.608eV) + 0.2976352E+00 ( 8.099eV) + 0.2974903E+00 ( 8.095eV) + 0.2833205E+00 ( 7.710eV) + 0.2781997E+00 ( 7.570eV) + 0.2527676E+00 ( 6.878eV) + 0.2271243E+00 ( 6.180eV) + 0.2056550E+00 ( 5.596eV) + 0.2020905E+00 ( 5.499eV) + 0.1884299E+00 ( 5.127eV) + 0.1727611E+00 ( 4.701eV) + 0.1589067E+00 ( 4.324eV) + 0.1359009E+00 ( 3.698eV) + -0.7311895E-01 ( -1.990eV) + -0.7762290E-01 ( -2.112eV) + -0.1291751E+00 ( -3.515eV) + -0.1513079E+00 ( -4.117eV) + -0.1520943E+00 ( -4.139eV) + -0.1760418E+00 ( -4.790eV) + -0.1818903E+00 ( -4.950eV) + -0.2468488E+00 ( -6.717eV) + -0.2516518E+00 ( -6.848eV) + -0.2812844E+00 ( -7.654eV) + -0.3035814E+00 ( -8.261eV) + -0.4065367E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994005E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306161E+01 + main loop : 0.962752E+01 + epilogue : 0.368481E-01 + total : 0.127260E+02 + cputime/step: 0.157828E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.751553E-01 0.123205E-02 + dot products : 0.194079E+01 0.318163E-01 + geodesic : 0.169223E+01 0.277415E-01 + ffm_dgemm : 0.329914E+00 0.540843E-02 + fmf_dgemm : 0.136471E+01 0.223723E-01 + m_diagonalize : 0.323963E-01 0.531087E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215027E+00 0.352503E-02 + local pseudopotentials : 0.576973E-03 0.945857E-05 + non-local pseudopotentials : 0.254282E+01 0.416856E-01 + hartree potentials : 0.967431E-02 0.158595E-03 + ion-ion interaction : 0.884891E+00 0.145064E-01 + structure factors : 0.766470E-01 0.125651E-02 + phase factors : 0.679493E-04 0.111392E-05 + masking and packing : 0.274791E+00 0.450476E-02 + queue fft : 0.279065E+01 0.457484E-01 + queue fft (serial) : 0.150096E+01 0.246058E-01 + queue fft (message passing): 0.105349E+01 0.172703E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:07:06 2011 <<< +warning: line search wanted E= -208.899693 found E= -208.895266 Backtracked to alpha= 0.01 + + -------- + Step 176 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06193679 5.24320167 3.33545295 + 2 Si 14.0000 4.11496895 5.43985738 7.50729190 + 3 Si 14.0000 1.09436824 9.73201827 4.37997566 + 4 Si 14.0000 4.08253750 0.95104077 6.46276919 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79868225 7.61407873 8.96615219 + 7 Mg 12.0000 4.37822349 3.06898032 1.87659266 + 8 O 8.0000 1.00117686 8.18708108 1.87164931 + 9 O 8.0000 4.17572888 2.49597797 8.97109554 + 10 O 8.0000 3.57182751 6.66212832 4.34262592 + 11 O 8.0000 1.60507823 4.02093073 6.50011893 + 12 O 8.0000 1.60430202 4.40201686 0.47261966 + 13 O 8.0000 3.57260372 6.28104219 10.37012519 + 14 O 8.0000 1.71952505 1.35430163 2.72362585 + 15 O 8.0000 3.45738069 9.32875741 8.11911900 + 16 O 8.0000 4.50923025 10.30072318 3.95779235 + 17 O 8.0000 0.66767549 0.38233587 6.88495250 + 18 O 8.0000 -0.01917501 7.30341947 5.85493694 + 19 O 8.0000 5.19608076 3.37963958 4.98780791 + 20 H 1.0000 4.44198042 7.11560074 2.64153952 + 21 H 1.0000 0.73492533 3.56745830 8.20120533 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.277 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.093 gamma= 92.797 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:07:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.277 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.093 gamma= 92.797 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492013 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:07:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994005E+03 -0.39245E-09 0.37842E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:07:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994005E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259902009E+02 ( 0.47081E+00/electron) + hartree energy : 0.4596630820E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260691537E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009567958E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483901516E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454800902E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4212058872E+01 ( -0.87751E-01/electron) + V_Coul (planewave) : 0.9193261641E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803159883E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477053912E+00 + + orbital energies: + 0.6143387E+00 ( 16.717eV) + 0.5951080E+00 ( 16.194eV) + 0.5782933E+00 ( 15.736eV) + 0.5674990E+00 ( 15.443eV) + 0.5564781E+00 ( 15.143eV) + 0.5359148E+00 ( 14.583eV) + 0.5246565E+00 ( 14.277eV) + 0.5207982E+00 ( 14.172eV) + 0.4953292E+00 ( 13.479eV) + 0.4877428E+00 ( 13.272eV) + 0.4718608E+00 ( 12.840eV) + 0.4571516E+00 ( 12.440eV) + 0.4537356E+00 ( 12.347eV) + 0.4339780E+00 ( 11.809eV) + 0.4290407E+00 ( 11.675eV) + 0.4158721E+00 ( 11.317eV) + 0.4109239E+00 ( 11.182eV) + 0.3995288E+00 ( 10.872eV) + 0.3841162E+00 ( 10.452eV) + 0.3590262E+00 ( 9.770eV) + 0.3570941E+00 ( 9.717eV) + 0.3376204E+00 ( 9.187eV) + 0.3279369E+00 ( 8.924eV) + 0.3163388E+00 ( 8.608eV) + 0.2976352E+00 ( 8.099eV) + 0.2974903E+00 ( 8.095eV) + 0.2833205E+00 ( 7.710eV) + 0.2781997E+00 ( 7.570eV) + 0.2527676E+00 ( 6.878eV) + 0.2271242E+00 ( 6.180eV) + 0.2056550E+00 ( 5.596eV) + 0.2020904E+00 ( 5.499eV) + 0.1884299E+00 ( 5.127eV) + 0.1727612E+00 ( 4.701eV) + 0.1589067E+00 ( 4.324eV) + 0.1359009E+00 ( 3.698eV) + -0.7311896E-01 ( -1.990eV) + -0.7762292E-01 ( -2.112eV) + -0.1291751E+00 ( -3.515eV) + -0.1513079E+00 ( -4.117eV) + -0.1520943E+00 ( -4.139eV) + -0.1760418E+00 ( -4.790eV) + -0.1818903E+00 ( -4.950eV) + -0.2468488E+00 ( -6.717eV) + -0.2516518E+00 ( -6.848eV) + -0.2812844E+00 ( -7.654eV) + -0.3035814E+00 ( -8.261eV) + -0.4065367E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994005E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00092 -0.00512 0.00967 ) + 2 Si ( -0.00092 0.00512 -0.00967 ) + 3 Si ( 0.00372 0.00647 -0.00638 ) + 4 Si ( -0.00372 -0.00647 0.00638 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01099 0.00269 -0.00048 ) + 7 Mg ( 0.01099 -0.00269 0.00048 ) + 8 O ( 0.01113 -0.00041 0.00811 ) + 9 O ( -0.01113 0.00041 -0.00811 ) + 10 O ( 0.01431 0.00158 -0.00094 ) + 11 O ( -0.01431 -0.00158 0.00094 ) + 12 O ( 0.01018 -0.01621 -0.01128 ) + 13 O ( -0.01018 0.01621 0.01128 ) + 14 O ( 0.00279 -0.00303 0.02130 ) + 15 O ( -0.00279 0.00303 -0.02130 ) + 16 O ( -0.04238 -0.02053 0.02524 ) + 17 O ( 0.04238 0.02053 -0.02524 ) + 18 O ( 0.01150 0.00514 -0.01782 ) + 19 O ( -0.01150 -0.00514 0.01782 ) + 20 H ( 0.00328 0.01065 -0.00505 ) + 21 H ( -0.00328 -0.01065 0.00505 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.101858E+00 + |F|/nion = 0.485040E-02 + max|Fatom|= 0.534257E-01 ( 2.747eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04725 0.03220 -0.03181 ) + ( 0.04703 0.02054 -0.02528 ) + ( -0.02702 -0.02001 0.07726 ) + =================================================== + |S| = 0.12105E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04141 + dE/db = 0.02023 + dE/dc = 0.08071 + dE/dalpha = 0.26349 + dE/dbeta = 0.21863 + dE/dgamma = -0.32300 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223812E+00 + main loop : 0.557800E+01 + epilogue : 0.389280E-01 + total : 0.584074E+01 + cputime/step: 0.139450E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.340028E-01 0.850070E-02 + dot products : 0.370524E+00 0.926310E-01 + geodesic : 0.461922E-01 0.115480E-01 + ffm_dgemm : 0.139821E-01 0.349551E-02 + fmf_dgemm : 0.422275E-01 0.105569E-01 + m_diagonalize : 0.242925E-02 0.607312E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141182E-01 0.352955E-02 + local pseudopotentials : 0.444007E-02 0.111002E-02 + non-local pseudopotentials : 0.597365E+00 0.149341E+00 + hartree potentials : 0.681877E-03 0.170469E-03 + ion-ion interaction : 0.123762E+01 0.309406E+00 + structure factors : 0.321326E-01 0.803316E-02 + phase factors : 0.760555E-04 0.190139E-04 + masking and packing : 0.452538E-01 0.113134E-01 + queue fft : 0.181784E+00 0.454461E-01 + queue fft (serial) : 0.987809E-01 0.246952E-01 + queue fft (message passing): 0.678492E-01 0.169623E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:07:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 176 -208.89940048 -2.9D-04 0.30619 0.10792 0.00025 0.00183 14336.4 + ok + + Taking step in negative mode 1 eval=-4.4D-01 grad=-2.5D-02 step= 5.6D-02 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.44 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:07:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963541258140 47.99999999999999 3.6458741860201371E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.531 -0.327 0.868 > + a2=< -0.084 10.948 0.043 > + a3=< -1.287 0.013 9.959 > + reciprocal: b1=< 0.946 0.007 0.122 > + b2=< 0.028 0.574 0.003 > + b3=< -0.083 -0.003 0.620 > + lattice: a= 6.597 b= 10.949 c= 10.042 + alpha= 89.647 beta= 89.797 gamma= 93.249 + omega= 724.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62364688 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:07:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088868196E+03 -0.12159E-03 0.19191E-01 + 20 -0.2088870525E+03 -0.19020E-05 0.73810E-05 + 30 -0.2088870564E+03 -0.42907E-07 0.12425E-06 + 40 -0.2088870565E+03 -0.68786E-09 0.20973E-08 + 50 -0.2088870565E+03 -0.46968E-09 0.20872E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:07:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088870565E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2280572056E+02 ( 0.47512E+00/electron) + hartree energy : 0.4615483670E+02 ( 0.96156E+00/electron) + exc-corr energy : -0.5264357004E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2009742771E+03 ( -0.95702E+01/ion) + + kinetic (planewave) : 0.1485425142E+03 ( 0.30946E+01/electron) + V_local (planewave) : -0.1457554924E+03 ( -0.30366E+01/electron) + V_nl (planewave) : -0.4211067777E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9230967341E+02 ( 0.19231E+01/electron) + V_xc. (planewave) : -0.6807990688E+02 ( -0.14183E+01/electron) + Virial Coefficient : -0.8464700784E+00 + + orbital energies: + 0.6172662E+00 ( 16.797eV) + 0.5990033E+00 ( 16.300eV) + 0.5790907E+00 ( 15.758eV) + 0.5682231E+00 ( 15.462eV) + 0.5587164E+00 ( 15.204eV) + 0.5340580E+00 ( 14.533eV) + 0.5290276E+00 ( 14.396eV) + 0.5227951E+00 ( 14.226eV) + 0.4987510E+00 ( 13.572eV) + 0.4901131E+00 ( 13.337eV) + 0.4781602E+00 ( 13.012eV) + 0.4603842E+00 ( 12.528eV) + 0.4545040E+00 ( 12.368eV) + 0.4388530E+00 ( 11.942eV) + 0.4292087E+00 ( 11.679eV) + 0.4187977E+00 ( 11.396eV) + 0.4122558E+00 ( 11.218eV) + 0.4032776E+00 ( 10.974eV) + 0.3866932E+00 ( 10.523eV) + 0.3618347E+00 ( 9.846eV) + 0.3612114E+00 ( 9.829eV) + 0.3385660E+00 ( 9.213eV) + 0.3298715E+00 ( 8.976eV) + 0.3196302E+00 ( 8.698eV) + 0.2994153E+00 ( 8.148eV) + 0.2993805E+00 ( 8.147eV) + 0.2837040E+00 ( 7.720eV) + 0.2791082E+00 ( 7.595eV) + 0.2542879E+00 ( 6.920eV) + 0.2292394E+00 ( 6.238eV) + 0.2091214E+00 ( 5.691eV) + 0.2029540E+00 ( 5.523eV) + 0.1907059E+00 ( 5.189eV) + 0.1752443E+00 ( 4.769eV) + 0.1601678E+00 ( 4.358eV) + 0.1390033E+00 ( 3.783eV) + -0.7214894E-01 ( -1.963eV) + -0.7542662E-01 ( -2.052eV) + -0.1278919E+00 ( -3.480eV) + -0.1484847E+00 ( -4.041eV) + -0.1488129E+00 ( -4.049eV) + -0.1737515E+00 ( -4.728eV) + -0.1788097E+00 ( -4.866eV) + -0.2463226E+00 ( -6.703eV) + -0.2506623E+00 ( -6.821eV) + -0.2801814E+00 ( -7.624eV) + -0.3014845E+00 ( -8.204eV) + -0.4057873E+00 ( -11.042eV) + + Total PSPW energy : -0.2088870565E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308557E+01 + main loop : 0.151068E+02 + epilogue : 0.372870E-01 + total : 0.182296E+02 + cputime/step: 0.162438E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113235E+00 0.121758E-02 + dot products : 0.306826E+01 0.329921E-01 + geodesic : 0.270986E+01 0.291383E-01 + ffm_dgemm : 0.499598E+00 0.537202E-02 + fmf_dgemm : 0.208435E+01 0.224123E-01 + m_diagonalize : 0.485771E-01 0.522334E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.329653E+00 0.354465E-02 + local pseudopotentials : 0.581980E-03 0.625785E-05 + non-local pseudopotentials : 0.404230E+01 0.434656E-01 + hartree potentials : 0.141053E-01 0.151670E-03 + ion-ion interaction : 0.148418E+01 0.159589E-01 + structure factors : 0.123525E+00 0.132823E-02 + phase factors : 0.710487E-04 0.763965E-06 + masking and packing : 0.417157E+00 0.448556E-02 + queue fft : 0.429798E+01 0.462148E-01 + queue fft (serial) : 0.231201E+01 0.248603E-01 + queue fft (message passing): 0.162510E+01 0.174742E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:07:30 2011 <<< + Line search: + step= 0.44 grad=-2.6D-02 hess= 1.2D-01 energy= -208.887056 mode=bracket + new step= 0.11 predicted energy= -208.900772 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:07:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.289 0.849 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.611 b= 10.953 c= 10.043 + alpha= 89.689 beta= 90.022 gamma= 92.905 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62460821 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:07:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968974E+03 -0.73644E-04 0.11105E-01 + 20 -0.2088970374E+03 -0.11702E-05 0.43574E-05 + 30 -0.2088970398E+03 -0.27812E-07 0.79860E-07 + 40 -0.2088970399E+03 -0.46018E-09 0.13411E-08 + 50 -0.2088970399E+03 -0.31703E-09 0.13628E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:07:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088970399E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2264917973E+02 ( 0.47186E+00/electron) + hartree energy : 0.4601021947E+02 ( 0.95855E+00/electron) + exc-corr energy : -0.5261575991E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009634987E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1484285711E+03 ( 0.30923E+01/electron) + V_local (planewave) : -0.1455425590E+03 ( -0.30321E+01/electron) + V_nl (planewave) : -0.4214012919E+01 ( -0.87792E-01/electron) + V_Coul (planewave) : 0.9202043895E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6804325841E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8474068735E+00 + + orbital energies: + 0.6149532E+00 ( 16.734eV) + 0.5959736E+00 ( 16.217eV) + 0.5784062E+00 ( 15.739eV) + 0.5675626E+00 ( 15.444eV) + 0.5569669E+00 ( 15.156eV) + 0.5356182E+00 ( 14.575eV) + 0.5257607E+00 ( 14.307eV) + 0.5213525E+00 ( 14.187eV) + 0.4961265E+00 ( 13.500eV) + 0.4882850E+00 ( 13.287eV) + 0.4733980E+00 ( 12.882eV) + 0.4579816E+00 ( 12.462eV) + 0.4539482E+00 ( 12.353eV) + 0.4351417E+00 ( 11.841eV) + 0.4291257E+00 ( 11.677eV) + 0.4165775E+00 ( 11.336eV) + 0.4112075E+00 ( 11.190eV) + 0.4004850E+00 ( 10.898eV) + 0.3847197E+00 ( 10.469eV) + 0.3597106E+00 ( 9.788eV) + 0.3581197E+00 ( 9.745eV) + 0.3378985E+00 ( 9.195eV) + 0.3284673E+00 ( 8.938eV) + 0.3171552E+00 ( 8.630eV) + 0.2980547E+00 ( 8.111eV) + 0.2978958E+00 ( 8.106eV) + 0.2834073E+00 ( 7.712eV) + 0.2783750E+00 ( 7.575eV) + 0.2530840E+00 ( 6.887eV) + 0.2276551E+00 ( 6.195eV) + 0.2063931E+00 ( 5.616eV) + 0.2022924E+00 ( 5.505eV) + 0.1889820E+00 ( 5.143eV) + 0.1733985E+00 ( 4.718eV) + 0.1592253E+00 ( 4.333eV) + 0.1366765E+00 ( 3.719eV) + -0.7288422E-01 ( -1.983eV) + -0.7710908E-01 ( -2.098eV) + -0.1288735E+00 ( -3.507eV) + -0.1506936E+00 ( -4.101eV) + -0.1512032E+00 ( -4.114eV) + -0.1754664E+00 ( -4.775eV) + -0.1811249E+00 ( -4.929eV) + -0.2466625E+00 ( -6.712eV) + -0.2514010E+00 ( -6.841eV) + -0.2810085E+00 ( -7.647eV) + -0.3030382E+00 ( -8.246eV) + -0.4063264E+00 ( -11.057eV) + + Total PSPW energy : -0.2088970399E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305144E+01 + main loop : 0.153807E+02 + epilogue : 0.384018E-01 + total : 0.184705E+02 + cputime/step: 0.163624E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114931E+00 0.122267E-02 + dot products : 0.313109E+01 0.333095E-01 + geodesic : 0.289109E+01 0.307563E-01 + ffm_dgemm : 0.498710E+00 0.530542E-02 + fmf_dgemm : 0.218544E+01 0.232493E-01 + m_diagonalize : 0.478404E-01 0.508940E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331635E+00 0.352803E-02 + local pseudopotentials : 0.630856E-03 0.671123E-05 + non-local pseudopotentials : 0.405933E+01 0.431844E-01 + hartree potentials : 0.148110E-01 0.157564E-03 + ion-ion interaction : 0.147612E+01 0.157034E-01 + structure factors : 0.122594E+00 0.130419E-02 + phase factors : 0.658035E-04 0.700038E-06 + masking and packing : 0.431908E+00 0.459477E-02 + queue fft : 0.433843E+01 0.461535E-01 + queue fft (serial) : 0.232503E+01 0.247344E-01 + queue fft (message passing): 0.164899E+01 0.175424E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:07:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:07:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.280 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.075 gamma= 92.824 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484180 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:07:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088967450E+03 -0.43634E-05 0.62510E-03 + 20 -0.2088967533E+03 -0.67065E-07 0.27290E-06 + 30 -0.2088967535E+03 -0.16055E-08 0.46647E-08 + 40 -0.2088967535E+03 -0.66323E-09 0.17762E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:08:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088967535E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2261205797E+02 ( 0.47108E+00/electron) + hartree energy : 0.4597546737E+02 ( 0.95782E+00/electron) + exc-corr energy : -0.5260878356E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009586186E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483958424E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454898565E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4210804637E+01 ( -0.87725E-01/electron) + V_Coul (planewave) : 0.9195093474E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803405805E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8476233727E+00 + + orbital energies: + 0.6144434E+00 ( 16.720eV) + 0.5953026E+00 ( 16.199eV) + 0.5782909E+00 ( 15.736eV) + 0.5673458E+00 ( 15.438eV) + 0.5565956E+00 ( 15.146eV) + 0.5360335E+00 ( 14.586eV) + 0.5250764E+00 ( 14.288eV) + 0.5209947E+00 ( 14.177eV) + 0.4955434E+00 ( 13.485eV) + 0.4878138E+00 ( 13.274eV) + 0.4723038E+00 ( 12.852eV) + 0.4573924E+00 ( 12.446eV) + 0.4538036E+00 ( 12.349eV) + 0.4342949E+00 ( 11.818eV) + 0.4290969E+00 ( 11.676eV) + 0.4160733E+00 ( 11.322eV) + 0.4110012E+00 ( 11.184eV) + 0.3997745E+00 ( 10.879eV) + 0.3842447E+00 ( 10.456eV) + 0.3592728E+00 ( 9.776eV) + 0.3573716E+00 ( 9.725eV) + 0.3377830E+00 ( 9.192eV) + 0.3279886E+00 ( 8.925eV) + 0.3165772E+00 ( 8.615eV) + 0.2977808E+00 ( 8.103eV) + 0.2975529E+00 ( 8.097eV) + 0.2833345E+00 ( 7.710eV) + 0.2782670E+00 ( 7.572eV) + 0.2528309E+00 ( 6.880eV) + 0.2272947E+00 ( 6.185eV) + 0.2057453E+00 ( 5.599eV) + 0.2021806E+00 ( 5.502eV) + 0.1885471E+00 ( 5.131eV) + 0.1729690E+00 ( 4.707eV) + 0.1589380E+00 ( 4.325eV) + 0.1361083E+00 ( 3.704eV) + -0.7304777E-01 ( -1.988eV) + -0.7749643E-01 ( -2.109eV) + -0.1290996E+00 ( -3.513eV) + -0.1511665E+00 ( -4.113eV) + -0.1518934E+00 ( -4.133eV) + -0.1759211E+00 ( -4.787eV) + -0.1817232E+00 ( -4.945eV) + -0.2467944E+00 ( -6.716eV) + -0.2515906E+00 ( -6.846eV) + -0.2812301E+00 ( -7.653eV) + -0.3034683E+00 ( -8.258eV) + -0.4065072E+00 ( -11.062eV) + + Total PSPW energy : -0.2088967535E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305611E+01 + main loop : 0.114984E+02 + epilogue : 0.369751E-01 + total : 0.145914E+02 + cputime/step: 0.157512E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.898497E-01 0.123082E-02 + dot products : 0.230398E+01 0.315613E-01 + geodesic : 0.213932E+01 0.293058E-01 + ffm_dgemm : 0.387350E+00 0.530617E-02 + fmf_dgemm : 0.158769E+01 0.217492E-01 + m_diagonalize : 0.377481E-01 0.517097E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257536E+00 0.352789E-02 + local pseudopotentials : 0.579834E-03 0.794293E-05 + non-local pseudopotentials : 0.294051E+01 0.402810E-01 + hartree potentials : 0.112753E-01 0.154456E-03 + ion-ion interaction : 0.118058E+01 0.161723E-01 + structure factors : 0.946236E-01 0.129621E-02 + phase factors : 0.641346E-04 0.878556E-06 + masking and packing : 0.324435E+00 0.444432E-02 + queue fft : 0.328904E+01 0.450553E-01 + queue fft (serial) : 0.179891E+01 0.246426E-01 + queue fft (message passing): 0.121947E+01 0.167051E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:08:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:08:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995870937254 47.99999999999999 4.1290627457613027E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.111 gamma= 92.770 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499870 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:08:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089063582E+03 -0.26212E-05 0.29366E-03 + 20 -0.2089063631E+03 -0.35756E-07 0.15633E-06 + 30 -0.2089063632E+03 -0.93253E-09 0.24272E-08 + 40 -0.2089063632E+03 -0.55745E-09 0.30173E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:08:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089063632E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258497907E+02 ( 0.47052E+00/electron) + hartree energy : 0.4596086055E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260595124E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009548754E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483955304E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454826416E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4219285987E+01 ( -0.87902E-01/electron) + V_Coul (planewave) : 0.9192172109E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803034488E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478055303E+00 + + orbital energies: + 0.6141362E+00 ( 16.712eV) + 0.5948391E+00 ( 16.187eV) + 0.5783329E+00 ( 15.737eV) + 0.5674441E+00 ( 15.441eV) + 0.5562083E+00 ( 15.135eV) + 0.5355486E+00 ( 14.573eV) + 0.5242694E+00 ( 14.266eV) + 0.5206081E+00 ( 14.167eV) + 0.4951001E+00 ( 13.472eV) + 0.4877356E+00 ( 13.272eV) + 0.4716290E+00 ( 12.834eV) + 0.4569800E+00 ( 12.435eV) + 0.4536503E+00 ( 12.345eV) + 0.4336504E+00 ( 11.800eV) + 0.4291287E+00 ( 11.677eV) + 0.4156131E+00 ( 11.309eV) + 0.4107729E+00 ( 11.178eV) + 0.3993408E+00 ( 10.867eV) + 0.3839680E+00 ( 10.448eV) + 0.3588243E+00 ( 9.764eV) + 0.3568296E+00 ( 9.710eV) + 0.3374951E+00 ( 9.184eV) + 0.3278535E+00 ( 8.921eV) + 0.3160471E+00 ( 8.600eV) + 0.2973539E+00 ( 8.091eV) + 0.2973230E+00 ( 8.091eV) + 0.2832048E+00 ( 7.706eV) + 0.2782118E+00 ( 7.571eV) + 0.2527461E+00 ( 6.878eV) + 0.2269921E+00 ( 6.177eV) + 0.2054614E+00 ( 5.591eV) + 0.2019682E+00 ( 5.496eV) + 0.1882189E+00 ( 5.122eV) + 0.1726193E+00 ( 4.697eV) + 0.1587411E+00 ( 4.320eV) + 0.1356431E+00 ( 3.691eV) + -0.7312791E-01 ( -1.990eV) + -0.7769575E-01 ( -2.114eV) + -0.1291955E+00 ( -3.516eV) + -0.1514051E+00 ( -4.120eV) + -0.1522618E+00 ( -4.143eV) + -0.1761644E+00 ( -4.794eV) + -0.1820555E+00 ( -4.954eV) + -0.2468448E+00 ( -6.717eV) + -0.2516535E+00 ( -6.848eV) + -0.2813189E+00 ( -7.655eV) + -0.3037017E+00 ( -8.264eV) + -0.4065744E+00 ( -11.064eV) + + Total PSPW energy : -0.2089063632E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306305E+01 + main loop : 0.110816E+02 + epilogue : 0.365870E-01 + total : 0.141812E+02 + cputime/step: 0.153911E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.885894E-01 0.123041E-02 + dot products : 0.214633E+01 0.298101E-01 + geodesic : 0.189581E+01 0.263308E-01 + ffm_dgemm : 0.373746E+00 0.519092E-02 + fmf_dgemm : 0.151008E+01 0.209733E-01 + m_diagonalize : 0.366726E-01 0.509342E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254219E+00 0.353081E-02 + local pseudopotentials : 0.586987E-03 0.815259E-05 + non-local pseudopotentials : 0.282086E+01 0.391786E-01 + hartree potentials : 0.108232E-01 0.150323E-03 + ion-ion interaction : 0.118103E+01 0.164032E-01 + structure factors : 0.934250E-01 0.129757E-02 + phase factors : 0.638962E-04 0.887447E-06 + masking and packing : 0.333836E+00 0.463661E-02 + queue fft : 0.326332E+01 0.453239E-01 + queue fft (serial) : 0.178474E+01 0.247881E-01 + queue fft (message passing): 0.120864E+01 0.167866E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:08:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:08:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995908060607 48.00000000000000 4.0919393931915238E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.560 -0.268 0.839 > + a2=< -0.081 10.956 0.040 > + a3=< -1.299 0.004 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.079 -0.003 0.621 > + lattice: a= 6.619 b= 10.956 c= 10.043 + alpha= 89.712 beta= 90.146 gamma= 92.715 + omega= 727.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515653 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:08:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991735E+03 -0.18482E-05 0.28100E-03 + 20 -0.2088991770E+03 -0.30230E-07 0.11839E-06 + 30 -0.2088991771E+03 -0.60840E-09 0.18731E-08 + 40 -0.2088991771E+03 -0.52543E-09 0.22970E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:08:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991771E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256040247E+02 ( 0.47001E+00/electron) + hartree energy : 0.4593126489E+02 ( 0.95690E+00/electron) + exc-corr energy : -0.5259990840E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009507420E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483555069E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1454291289E+03 ( -0.30298E+01/electron) + V_nl (planewave) : -0.4206169626E+01 ( -0.87629E-01/electron) + V_Coul (planewave) : 0.9186252977E+02 ( 0.19138E+01/electron) + V_xc. (planewave) : -0.6802233571E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8479301312E+00 + + orbital energies: + 0.6139041E+00 ( 16.705eV) + 0.5943846E+00 ( 16.174eV) + 0.5783787E+00 ( 15.739eV) + 0.5675210E+00 ( 15.443eV) + 0.5559664E+00 ( 15.129eV) + 0.5357138E+00 ( 14.578eV) + 0.5238534E+00 ( 14.255eV) + 0.5203498E+00 ( 14.160eV) + 0.4948471E+00 ( 13.466eV) + 0.4875279E+00 ( 13.266eV) + 0.4710357E+00 ( 12.818eV) + 0.4566323E+00 ( 12.426eV) + 0.4536324E+00 ( 12.344eV) + 0.4331507E+00 ( 11.787eV) + 0.4290948E+00 ( 11.676eV) + 0.4152265E+00 ( 11.299eV) + 0.4105946E+00 ( 11.173eV) + 0.3989310E+00 ( 10.856eV) + 0.3836329E+00 ( 10.439eV) + 0.3585115E+00 ( 9.756eV) + 0.3563128E+00 ( 9.696eV) + 0.3374369E+00 ( 9.182eV) + 0.3276387E+00 ( 8.916eV) + 0.3156059E+00 ( 8.588eV) + 0.2971833E+00 ( 8.087eV) + 0.2970895E+00 ( 8.084eV) + 0.2831094E+00 ( 7.704eV) + 0.2781142E+00 ( 7.568eV) + 0.2525573E+00 ( 6.872eV) + 0.2269073E+00 ( 6.175eV) + 0.2050788E+00 ( 5.581eV) + 0.2018822E+00 ( 5.494eV) + 0.1879173E+00 ( 5.114eV) + 0.1723221E+00 ( 4.689eV) + 0.1585020E+00 ( 4.313eV) + 0.1352155E+00 ( 3.679eV) + -0.7333779E-01 ( -1.996eV) + -0.7804368E-01 ( -2.124eV) + -0.1293934E+00 ( -3.521eV) + -0.1517958E+00 ( -4.131eV) + -0.1528034E+00 ( -4.158eV) + -0.1765108E+00 ( -4.803eV) + -0.1824984E+00 ( -4.966eV) + -0.2470252E+00 ( -6.722eV) + -0.2518518E+00 ( -6.853eV) + -0.2815297E+00 ( -7.661eV) + -0.3040321E+00 ( -8.273eV) + -0.4067391E+00 ( -11.068eV) + + Total PSPW energy : -0.2088991771E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306172E+01 + main loop : 0.113849E+02 + epilogue : 0.387440E-01 + total : 0.144854E+02 + cputime/step: 0.160351E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.873175E-01 0.122982E-02 + dot products : 0.229739E+01 0.323576E-01 + geodesic : 0.197115E+01 0.277626E-01 + ffm_dgemm : 0.377804E+00 0.532119E-02 + fmf_dgemm : 0.156634E+01 0.220611E-01 + m_diagonalize : 0.369565E-01 0.520515E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250219E+00 0.352422E-02 + local pseudopotentials : 0.586987E-03 0.826742E-05 + non-local pseudopotentials : 0.302336E+01 0.425826E-01 + hartree potentials : 0.106680E-01 0.150254E-03 + ion-ion interaction : 0.117953E+01 0.166131E-01 + structure factors : 0.955184E-01 0.134533E-02 + phase factors : 0.648499E-04 0.913378E-06 + masking and packing : 0.318652E+00 0.448806E-02 + queue fft : 0.324682E+01 0.457298E-01 + queue fft (serial) : 0.174771E+01 0.246156E-01 + queue fft (message passing): 0.122480E+01 0.172508E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:08:32 2011 <<< +warning: line search wanted E= -208.900772 found E= -208.897040 Flipped sign to alpha=-0.03 + + -------- + Step 177 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06182861 5.24474272 3.33388127 + 2 Si 14.0000 4.11608361 5.44126058 7.50721869 + 3 Si 14.0000 1.09386300 9.73285574 4.37988870 + 4 Si 14.0000 4.08404923 0.95314756 6.46121126 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79914391 7.61499844 8.96584776 + 7 Mg 12.0000 4.37876831 3.07100486 1.87525220 + 8 O 8.0000 1.00091871 8.18826792 1.87124175 + 9 O 8.0000 4.17699351 2.49773538 8.96985821 + 10 O 8.0000 3.57250858 6.66430846 4.34201884 + 11 O 8.0000 1.60540364 4.02169484 6.49908112 + 12 O 8.0000 1.60375544 4.40317616 0.47172088 + 13 O 8.0000 3.57415678 6.28282714 10.36937908 + 14 O 8.0000 1.72031666 1.35413857 2.72207416 + 15 O 8.0000 3.45759557 9.33186473 8.11902580 + 16 O 8.0000 4.51192242 10.30385519 3.95622999 + 17 O 8.0000 0.66598980 0.38214811 6.88486997 + 18 O 8.0000 -0.02025124 7.30340037 5.85577639 + 19 O 8.0000 5.19816346 3.38260293 4.98532357 + 20 H 1.0000 4.44521586 7.11786205 2.64387061 + 21 H 1.0000 0.73269636 3.56814125 8.19722935 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.111 gamma= 92.770 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:08:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.111 gamma= 92.770 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499870 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:08:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089063591E+03 -0.21289E-05 0.28163E-03 + 20 -0.2089063632E+03 -0.33546E-07 0.13450E-06 + 30 -0.2089063632E+03 -0.67914E-09 0.21098E-08 + 40 -0.2089063632E+03 -0.44862E-09 0.23216E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:08:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089063632E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258498958E+02 ( 0.47052E+00/electron) + hartree energy : 0.4596087225E+02 ( 0.95752E+00/electron) + exc-corr energy : -0.5260595500E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009548754E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483955579E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454826639E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4219299122E+01 ( -0.87902E-01/electron) + V_Coul (planewave) : 0.9192174451E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803034983E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478054875E+00 + + orbital energies: + 0.6141364E+00 ( 16.712eV) + 0.5948393E+00 ( 16.187eV) + 0.5783334E+00 ( 15.737eV) + 0.5674444E+00 ( 15.441eV) + 0.5562082E+00 ( 15.135eV) + 0.5355489E+00 ( 14.573eV) + 0.5242696E+00 ( 14.266eV) + 0.5206083E+00 ( 14.167eV) + 0.4951000E+00 ( 13.472eV) + 0.4877359E+00 ( 13.272eV) + 0.4716290E+00 ( 12.834eV) + 0.4569801E+00 ( 12.435eV) + 0.4536504E+00 ( 12.345eV) + 0.4336505E+00 ( 11.800eV) + 0.4291288E+00 ( 11.677eV) + 0.4156132E+00 ( 11.309eV) + 0.4107729E+00 ( 11.178eV) + 0.3993410E+00 ( 10.867eV) + 0.3839682E+00 ( 10.448eV) + 0.3588242E+00 ( 9.764eV) + 0.3568298E+00 ( 9.710eV) + 0.3374954E+00 ( 9.184eV) + 0.3278533E+00 ( 8.921eV) + 0.3160473E+00 ( 8.600eV) + 0.2973539E+00 ( 8.091eV) + 0.2973231E+00 ( 8.091eV) + 0.2832048E+00 ( 7.706eV) + 0.2782118E+00 ( 7.571eV) + 0.2527462E+00 ( 6.878eV) + 0.2269922E+00 ( 6.177eV) + 0.2054613E+00 ( 5.591eV) + 0.2019685E+00 ( 5.496eV) + 0.1882189E+00 ( 5.122eV) + 0.1726190E+00 ( 4.697eV) + 0.1587411E+00 ( 4.320eV) + 0.1356431E+00 ( 3.691eV) + -0.7312746E-01 ( -1.990eV) + -0.7769527E-01 ( -2.114eV) + -0.1291953E+00 ( -3.516eV) + -0.1514051E+00 ( -4.120eV) + -0.1522619E+00 ( -4.143eV) + -0.1761644E+00 ( -4.794eV) + -0.1820555E+00 ( -4.954eV) + -0.2468446E+00 ( -6.717eV) + -0.2516531E+00 ( -6.848eV) + -0.2813187E+00 ( -7.655eV) + -0.3037018E+00 ( -8.264eV) + -0.4065745E+00 ( -11.064eV) + + Total PSPW energy : -0.2089063632E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00106 -0.00522 0.01001 ) + 2 Si ( -0.00106 0.00522 -0.01001 ) + 3 Si ( 0.00233 0.00557 -0.00562 ) + 4 Si ( -0.00233 -0.00557 0.00562 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01066 0.00289 -0.00025 ) + 7 Mg ( 0.01066 -0.00289 0.00025 ) + 8 O ( 0.01689 0.00226 0.00534 ) + 9 O ( -0.01689 -0.00226 -0.00534 ) + 10 O ( 0.00726 -0.00211 0.00247 ) + 11 O ( -0.00726 0.00211 -0.00247 ) + 12 O ( 0.00261 -0.02108 -0.00731 ) + 13 O ( -0.00261 0.02108 0.00731 ) + 14 O ( 0.00332 -0.00193 0.02163 ) + 15 O ( -0.00332 0.00193 -0.02163 ) + 16 O ( -0.04125 -0.02045 0.02496 ) + 17 O ( 0.04125 0.02045 -0.02496 ) + 18 O ( 0.00850 0.00344 -0.01701 ) + 19 O ( -0.00850 -0.00344 0.01701 ) + 20 H ( 0.00344 0.01091 -0.00541 ) + 21 H ( -0.00344 -0.01091 0.00541 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.996364E-01 + |F|/nion = 0.474459E-02 + max|Fatom|= 0.523672E-01 ( 2.693eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04758 0.03221 -0.03153 ) + ( 0.04710 0.02093 -0.02508 ) + ( -0.02643 -0.01981 0.07786 ) + =================================================== + |S| = 0.12139E+00 + pressure = 0.488E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04184 + dE/db = 0.02062 + dE/dc = 0.08127 + dE/dalpha = 0.26125 + dE/dbeta = 0.21501 + dE/dgamma = -0.32349 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304891E+01 + main loop : 0.160224E+02 + epilogue : 0.375600E-01 + total : 0.191088E+02 + cputime/step: 0.222533E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.114995E+00 0.159716E-02 + dot products : 0.253748E+01 0.352428E-01 + geodesic : 0.190557E+01 0.264663E-01 + ffm_dgemm : 0.375320E+00 0.521278E-02 + fmf_dgemm : 0.152747E+01 0.212149E-01 + m_diagonalize : 0.367494E-01 0.510408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254227E+00 0.353093E-02 + local pseudopotentials : 0.438428E-02 0.608928E-04 + non-local pseudopotentials : 0.338552E+01 0.470211E-01 + hartree potentials : 0.112386E-01 0.156091E-03 + ion-ion interaction : 0.212790E+01 0.295542E-01 + structure factors : 0.113129E+00 0.157124E-02 + phase factors : 0.619888E-04 0.860956E-06 + masking and packing : 0.340151E+00 0.472431E-02 + queue fft : 0.328822E+01 0.456697E-01 + queue fft (serial) : 0.178356E+01 0.247716E-01 + queue fft (message passing): 0.122527E+01 0.170177E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:08:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 177 -208.90636322 -7.0D-03 0.30198 0.10678 0.00046 0.00301 14435.5 + ok + + Forcing step in negative mode 1 eval=-1.6D+03 grad=-1.4D-02 step= 9.0D-03 + Taking step in negative mode 2 eval=-4.8D-01 grad=-2.3D-02 step= 4.8D-02 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:08:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958888819599 47.99999999999999 4.1111180401287584E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.532 -0.331 0.859 > + a2=< -0.084 10.949 0.043 > + a3=< -1.289 0.011 9.959 > + reciprocal: b1=< 0.946 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.596 b= 10.950 c= 10.042 + alpha= 89.659 beta= 89.887 gamma= 93.281 + omega= 724.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62358715 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:08:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088869451E+03 -0.19298E-03 0.32834E-01 + 20 -0.2088873137E+03 -0.31053E-05 0.11405E-04 + 30 -0.2088873200E+03 -0.69125E-07 0.19871E-06 + 40 -0.2088873202E+03 -0.11087E-08 0.33027E-08 + 50 -0.2088873202E+03 -0.74996E-09 0.32539E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:09:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088873202E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2281179513E+02 ( 0.47525E+00/electron) + hartree energy : 0.4623718307E+02 ( 0.96327E+00/electron) + exc-corr energy : -0.5264399697E+02 ( -0.10967E+01/electron) + ion-ion energy : -0.2008986164E+03 ( -0.95666E+01/ion) + + kinetic (planewave) : 0.1485478461E+03 ( 0.30947E+01/electron) + V_local (planewave) : -0.1459167089E+03 ( -0.30399E+01/electron) + V_nl (planewave) : -0.4213027112E+01 ( -0.87771E-01/electron) + V_Coul (planewave) : 0.9247436615E+02 ( 0.19265E+01/electron) + V_xc. (planewave) : -0.6808068116E+02 ( -0.14183E+01/electron) + Virial Coefficient : -0.8464346961E+00 + + orbital energies: + 0.6176163E+00 ( 16.806eV) + 0.5991510E+00 ( 16.304eV) + 0.5783366E+00 ( 15.737eV) + 0.5673913E+00 ( 15.440eV) + 0.5590637E+00 ( 15.213eV) + 0.5330966E+00 ( 14.506eV) + 0.5297472E+00 ( 14.415eV) + 0.5225861E+00 ( 14.220eV) + 0.4992024E+00 ( 13.584eV) + 0.4900433E+00 ( 13.335eV) + 0.4792306E+00 ( 13.041eV) + 0.4602456E+00 ( 12.524eV) + 0.4539843E+00 ( 12.354eV) + 0.4394428E+00 ( 11.958eV) + 0.4290672E+00 ( 11.676eV) + 0.4188509E+00 ( 11.398eV) + 0.4123183E+00 ( 11.220eV) + 0.4035686E+00 ( 10.982eV) + 0.3865398E+00 ( 10.518eV) + 0.3622881E+00 ( 9.858eV) + 0.3616637E+00 ( 9.841eV) + 0.3383156E+00 ( 9.206eV) + 0.3301241E+00 ( 8.983eV) + 0.3194059E+00 ( 8.692eV) + 0.2997669E+00 ( 8.157eV) + 0.2993967E+00 ( 8.147eV) + 0.2832228E+00 ( 7.707eV) + 0.2789471E+00 ( 7.591eV) + 0.2545658E+00 ( 6.927eV) + 0.2294856E+00 ( 6.245eV) + 0.2096834E+00 ( 5.706eV) + 0.2030570E+00 ( 5.526eV) + 0.1907345E+00 ( 5.190eV) + 0.1757174E+00 ( 4.782eV) + 0.1597367E+00 ( 4.347eV) + 0.1395234E+00 ( 3.797eV) + -0.7283533E-01 ( -1.982eV) + -0.7576414E-01 ( -2.062eV) + -0.1281114E+00 ( -3.486eV) + -0.1481939E+00 ( -4.033eV) + -0.1486765E+00 ( -4.046eV) + -0.1732486E+00 ( -4.714eV) + -0.1784250E+00 ( -4.855eV) + -0.2469425E+00 ( -6.720eV) + -0.2502879E+00 ( -6.811eV) + -0.2799569E+00 ( -7.618eV) + -0.3012505E+00 ( -8.198eV) + -0.4055271E+00 ( -11.035eV) + + Total PSPW energy : -0.2088873202E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306767E+01 + main loop : 0.150331E+02 + epilogue : 0.375609E-01 + total : 0.181383E+02 + cputime/step: 0.161646E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.112857E+00 0.121351E-02 + dot products : 0.304555E+01 0.327478E-01 + geodesic : 0.272233E+01 0.292724E-01 + ffm_dgemm : 0.495878E+00 0.533202E-02 + fmf_dgemm : 0.207386E+01 0.222996E-01 + m_diagonalize : 0.483549E-01 0.519945E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328081E+00 0.352775E-02 + local pseudopotentials : 0.586987E-03 0.631168E-05 + non-local pseudopotentials : 0.399762E+01 0.429852E-01 + hartree potentials : 0.140865E-01 0.151468E-03 + ion-ion interaction : 0.147512E+01 0.158615E-01 + structure factors : 0.122756E+00 0.131996E-02 + phase factors : 0.669956E-04 0.720383E-06 + masking and packing : 0.420768E+00 0.452439E-02 + queue fft : 0.428040E+01 0.460258E-01 + queue fft (serial) : 0.230190E+01 0.247517E-01 + queue fft (message passing): 0.161878E+01 0.174062E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:09:09 2011 <<< + Line search: + step= 0.35 grad=-3.8D-02 hess= 2.7D-01 energy= -208.887320 mode=bracket + new step= 0.07 predicted energy= -208.907678 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:09:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.286 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.612 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.065 gamma= 92.873 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62470678 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:09:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088961207E+03 -0.12819E-03 0.20869E-01 + 20 -0.2088963638E+03 -0.20860E-05 0.73563E-05 + 30 -0.2088963681E+03 -0.48301E-07 0.13758E-06 + 40 -0.2088963682E+03 -0.79162E-09 0.22897E-08 + 50 -0.2088963682E+03 -0.54870E-09 0.22946E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:09:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963682E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263297469E+02 ( 0.47152E+00/electron) + hartree energy : 0.4600830661E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5261230826E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009474763E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1484111591E+03 ( 0.30919E+01/electron) + V_local (planewave) : -0.1455449799E+03 ( -0.30322E+01/electron) + V_nl (planewave) : -0.4211069369E+01 ( -0.87731E-01/electron) + V_Coul (planewave) : 0.9201661321E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6803874829E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474981610E+00 + + orbital energies: + 0.6147694E+00 ( 16.729eV) + 0.5957114E+00 ( 16.210eV) + 0.5781770E+00 ( 15.733eV) + 0.5673525E+00 ( 15.439eV) + 0.5568493E+00 ( 15.153eV) + 0.5355980E+00 ( 14.574eV) + 0.5255524E+00 ( 14.301eV) + 0.5211519E+00 ( 14.181eV) + 0.4959019E+00 ( 13.494eV) + 0.4880548E+00 ( 13.281eV) + 0.4731348E+00 ( 12.875eV) + 0.4576946E+00 ( 12.455eV) + 0.4537690E+00 ( 12.348eV) + 0.4348457E+00 ( 11.833eV) + 0.4290845E+00 ( 11.676eV) + 0.4163513E+00 ( 11.330eV) + 0.4111200E+00 ( 11.187eV) + 0.4002267E+00 ( 10.891eV) + 0.3844721E+00 ( 10.462eV) + 0.3595636E+00 ( 9.784eV) + 0.3578674E+00 ( 9.738eV) + 0.3377860E+00 ( 9.192eV) + 0.3283691E+00 ( 8.935eV) + 0.3168337E+00 ( 8.622eV) + 0.2979925E+00 ( 8.109eV) + 0.2977333E+00 ( 8.102eV) + 0.2832788E+00 ( 7.708eV) + 0.2782790E+00 ( 7.572eV) + 0.2530032E+00 ( 6.885eV) + 0.2275256E+00 ( 6.191eV) + 0.2062109E+00 ( 5.611eV) + 0.2022383E+00 ( 5.503eV) + 0.1888029E+00 ( 5.138eV) + 0.1732978E+00 ( 4.716eV) + 0.1590310E+00 ( 4.327eV) + 0.1365332E+00 ( 3.715eV) + -0.7311596E-01 ( -1.990eV) + -0.7737776E-01 ( -2.106eV) + -0.1290506E+00 ( -3.512eV) + -0.1509024E+00 ( -4.106eV) + -0.1514659E+00 ( -4.122eV) + -0.1755760E+00 ( -4.778eV) + -0.1813220E+00 ( -4.934eV) + -0.2468376E+00 ( -6.717eV) + -0.2514213E+00 ( -6.842eV) + -0.2810691E+00 ( -7.648eV) + -0.3031860E+00 ( -8.250eV) + -0.4063518E+00 ( -11.057eV) + + Total PSPW energy : -0.2088963682E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304717E+01 + main loop : 0.150610E+02 + epilogue : 0.376351E-01 + total : 0.181458E+02 + cputime/step: 0.158536E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115235E+00 0.121300E-02 + dot products : 0.298816E+01 0.314543E-01 + geodesic : 0.283175E+01 0.298079E-01 + ffm_dgemm : 0.496572E+00 0.522708E-02 + fmf_dgemm : 0.214545E+01 0.225837E-01 + m_diagonalize : 0.480075E-01 0.505342E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335013E+00 0.352645E-02 + local pseudopotentials : 0.612020E-03 0.644232E-05 + non-local pseudopotentials : 0.389553E+01 0.410056E-01 + hartree potentials : 0.145459E-01 0.153115E-03 + ion-ion interaction : 0.147481E+01 0.155243E-01 + structure factors : 0.118686E+00 0.124933E-02 + phase factors : 0.586510E-04 0.617379E-06 + masking and packing : 0.438898E+00 0.461998E-02 + queue fft : 0.433391E+01 0.456201E-01 + queue fft (serial) : 0.234799E+01 0.247157E-01 + queue fft (message passing): 0.163106E+01 0.171691E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:09:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:09:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995861342486 48.00000000000001 4.1386575141189041E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.099 gamma= 92.795 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492544 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:09:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993866E+03 -0.55373E-05 0.76331E-03 + 20 -0.2088993972E+03 -0.85074E-07 0.34439E-06 + 30 -0.2088993974E+03 -0.19454E-08 0.58048E-08 + 40 -0.2088993974E+03 -0.88804E-09 0.22122E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:09:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993974E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259805860E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596885736E+02 ( 0.95768E+00/electron) + exc-corr energy : -0.5260666790E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009532135E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483890093E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454854545E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4211928080E+01 ( -0.87749E-01/electron) + V_Coul (planewave) : 0.9193771472E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803128281E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477106983E+00 + + orbital energies: + 0.6143341E+00 ( 16.717eV) + 0.5950934E+00 ( 16.193eV) + 0.5782496E+00 ( 15.735eV) + 0.5674557E+00 ( 15.441eV) + 0.5564813E+00 ( 15.143eV) + 0.5358792E+00 ( 14.582eV) + 0.5246661E+00 ( 14.277eV) + 0.5207756E+00 ( 14.171eV) + 0.4953262E+00 ( 13.479eV) + 0.4877209E+00 ( 13.272eV) + 0.4718763E+00 ( 12.841eV) + 0.4571245E+00 ( 12.439eV) + 0.4537038E+00 ( 12.346eV) + 0.4339762E+00 ( 11.809eV) + 0.4290337E+00 ( 11.675eV) + 0.4158598E+00 ( 11.316eV) + 0.4109192E+00 ( 11.182eV) + 0.3995203E+00 ( 10.872eV) + 0.3840932E+00 ( 10.452eV) + 0.3590305E+00 ( 9.770eV) + 0.3570931E+00 ( 9.717eV) + 0.3376034E+00 ( 9.187eV) + 0.3279409E+00 ( 8.924eV) + 0.3163076E+00 ( 8.607eV) + 0.2976434E+00 ( 8.099eV) + 0.2974788E+00 ( 8.095eV) + 0.2832962E+00 ( 7.709eV) + 0.2781873E+00 ( 7.570eV) + 0.2527699E+00 ( 6.878eV) + 0.2271232E+00 ( 6.180eV) + 0.2056626E+00 ( 5.596eV) + 0.2020881E+00 ( 5.499eV) + 0.1884180E+00 ( 5.127eV) + 0.1727693E+00 ( 4.701eV) + 0.1588788E+00 ( 4.323eV) + 0.1359119E+00 ( 3.698eV) + -0.7315932E-01 ( -1.991eV) + -0.7765379E-01 ( -2.113eV) + -0.1291989E+00 ( -3.516eV) + -0.1513189E+00 ( -4.118eV) + -0.1521002E+00 ( -4.139eV) + -0.1760314E+00 ( -4.790eV) + -0.1818895E+00 ( -4.950eV) + -0.2468800E+00 ( -6.718eV) + -0.2516400E+00 ( -6.848eV) + -0.2812794E+00 ( -7.654eV) + -0.3035828E+00 ( -8.261eV) + -0.4065288E+00 ( -11.062eV) + + Total PSPW energy : -0.2088993974E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305774E+01 + main loop : 0.116330E+02 + epilogue : 0.376840E-01 + total : 0.147284E+02 + cputime/step: 0.159357E+00 ( 73 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.898335E-01 0.123060E-02 + dot products : 0.235227E+01 0.322228E-01 + geodesic : 0.198471E+01 0.271878E-01 + ffm_dgemm : 0.390115E+00 0.534404E-02 + fmf_dgemm : 0.160658E+01 0.220079E-01 + m_diagonalize : 0.377808E-01 0.517545E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257374E+00 0.352568E-02 + local pseudopotentials : 0.594139E-03 0.813889E-05 + non-local pseudopotentials : 0.311418E+01 0.426600E-01 + hartree potentials : 0.110347E-01 0.151161E-03 + ion-ion interaction : 0.117967E+01 0.161599E-01 + structure factors : 0.975204E-01 0.133590E-02 + phase factors : 0.710487E-04 0.973270E-06 + masking and packing : 0.326717E+00 0.447557E-02 + queue fft : 0.334083E+01 0.457648E-01 + queue fft (serial) : 0.179833E+01 0.246346E-01 + queue fft (message passing): 0.126043E+01 0.172661E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:09:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:09:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995899627869 48.00000000000000 4.1003721314325503E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.271 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.956 c= 10.043 + alpha= 89.708 beta= 90.122 gamma= 92.744 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:09:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088998667E+03 -0.26704E-05 0.35576E-03 + 20 -0.2088998717E+03 -0.39354E-07 0.16592E-06 + 30 -0.2088998717E+03 -0.95088E-09 0.26110E-08 + 40 -0.2088998717E+03 -0.56596E-09 0.29957E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:09:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088998717E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257376329E+02 ( 0.47029E+00/electron) + hartree energy : 0.4594049542E+02 ( 0.95709E+00/electron) + exc-corr energy : -0.5260259237E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009564124E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483693081E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454419201E+03 ( -0.30300E+01/electron) + V_nl (planewave) : -0.4208750389E+01 ( -0.87682E-01/electron) + V_Coul (planewave) : 0.9188099083E+02 ( 0.19142E+01/electron) + V_xc. (planewave) : -0.6802586520E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478542256E+00 + + orbital energies: + 0.6140728E+00 ( 16.710eV) + 0.5945987E+00 ( 16.180eV) + 0.5784759E+00 ( 15.741eV) + 0.5676037E+00 ( 15.445eV) + 0.5560927E+00 ( 15.132eV) + 0.5356319E+00 ( 14.575eV) + 0.5240810E+00 ( 14.261eV) + 0.5204883E+00 ( 14.163eV) + 0.4950603E+00 ( 13.471eV) + 0.4876849E+00 ( 13.271eV) + 0.4713368E+00 ( 12.826eV) + 0.4568375E+00 ( 12.431eV) + 0.4537210E+00 ( 12.346eV) + 0.4334392E+00 ( 11.795eV) + 0.4291220E+00 ( 11.677eV) + 0.4154163E+00 ( 11.304eV) + 0.4106663E+00 ( 11.175eV) + 0.3991687E+00 ( 10.862eV) + 0.3838147E+00 ( 10.444eV) + 0.3586702E+00 ( 9.760eV) + 0.3565626E+00 ( 9.703eV) + 0.3374910E+00 ( 9.184eV) + 0.3277540E+00 ( 8.919eV) + 0.3158368E+00 ( 8.594eV) + 0.2973117E+00 ( 8.090eV) + 0.2971778E+00 ( 8.087eV) + 0.2831688E+00 ( 7.705eV) + 0.2781748E+00 ( 7.570eV) + 0.2526443E+00 ( 6.875eV) + 0.2270327E+00 ( 6.178eV) + 0.2052851E+00 ( 5.586eV) + 0.2019221E+00 ( 5.495eV) + 0.1880645E+00 ( 5.118eV) + 0.1724419E+00 ( 4.692eV) + 0.1586166E+00 ( 4.316eV) + 0.1353994E+00 ( 3.684eV) + -0.7322586E-01 ( -1.993eV) + -0.7786410E-01 ( -2.119eV) + -0.1292900E+00 ( -3.518eV) + -0.1516207E+00 ( -4.126eV) + -0.1525568E+00 ( -4.151eV) + -0.1763690E+00 ( -4.799eV) + -0.1822969E+00 ( -4.961eV) + -0.2469382E+00 ( -6.720eV) + -0.2517990E+00 ( -6.852eV) + -0.2814516E+00 ( -7.659eV) + -0.3038845E+00 ( -8.269eV) + -0.4066887E+00 ( -11.067eV) + + Total PSPW energy : -0.2088998717E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305854E+01 + main loop : 0.115151E+02 + epilogue : 0.377660E-01 + total : 0.146114E+02 + cputime/step: 0.159932E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.882685E-01 0.122595E-02 + dot products : 0.231630E+01 0.321708E-01 + geodesic : 0.198877E+01 0.276219E-01 + ffm_dgemm : 0.376675E+00 0.523159E-02 + fmf_dgemm : 0.156981E+01 0.218029E-01 + m_diagonalize : 0.367868E-01 0.510928E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253952E+00 0.352710E-02 + local pseudopotentials : 0.592947E-03 0.823538E-05 + non-local pseudopotentials : 0.305397E+01 0.424162E-01 + hartree potentials : 0.109518E-01 0.152108E-03 + ion-ion interaction : 0.118279E+01 0.164276E-01 + structure factors : 0.964339E-01 0.133936E-02 + phase factors : 0.658035E-04 0.913938E-06 + masking and packing : 0.324976E+00 0.451356E-02 + queue fft : 0.330402E+01 0.458892E-01 + queue fft (serial) : 0.177755E+01 0.246882E-01 + queue fft (message passing): 0.124803E+01 0.173337E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:09:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:09:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995434271476 48.00000000000000 4.5657285241418322E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.099 gamma= 92.795 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492544 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994099E+03 -0.25127E-05 0.33230E-03 + 20 -0.2088994146E+03 -0.36259E-07 0.15662E-06 + 30 -0.2088994147E+03 -0.77152E-09 0.23275E-08 + 40 -0.2088994147E+03 -0.62479E-09 0.30293E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:10:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994147E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259846538E+02 ( 0.47080E+00/electron) + hartree energy : 0.4596722080E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260658081E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009552466E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483887352E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454817434E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4211799805E+01 ( -0.87746E-01/electron) + V_Coul (planewave) : 0.9193444161E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803116820E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477076757E+00 + + orbital energies: + 0.6143484E+00 ( 16.717eV) + 0.5950684E+00 ( 16.193eV) + 0.5782390E+00 ( 15.735eV) + 0.5674514E+00 ( 15.441eV) + 0.5564774E+00 ( 15.143eV) + 0.5358932E+00 ( 14.583eV) + 0.5246561E+00 ( 14.277eV) + 0.5208134E+00 ( 14.172eV) + 0.4953194E+00 ( 13.478eV) + 0.4877280E+00 ( 13.272eV) + 0.4719069E+00 ( 12.841eV) + 0.4571115E+00 ( 12.439eV) + 0.4536867E+00 ( 12.346eV) + 0.4339908E+00 ( 11.810eV) + 0.4290406E+00 ( 11.675eV) + 0.4158482E+00 ( 11.316eV) + 0.4109257E+00 ( 11.182eV) + 0.3995234E+00 ( 10.872eV) + 0.3840931E+00 ( 10.452eV) + 0.3590442E+00 ( 9.770eV) + 0.3570659E+00 ( 9.716eV) + 0.3376249E+00 ( 9.187eV) + 0.3279462E+00 ( 8.924eV) + 0.3162933E+00 ( 8.607eV) + 0.2976358E+00 ( 8.099eV) + 0.2974693E+00 ( 8.095eV) + 0.2833219E+00 ( 7.710eV) + 0.2782214E+00 ( 7.571eV) + 0.2527711E+00 ( 6.878eV) + 0.2271270E+00 ( 6.180eV) + 0.2056583E+00 ( 5.596eV) + 0.2020836E+00 ( 5.499eV) + 0.1884096E+00 ( 5.127eV) + 0.1728335E+00 ( 4.703eV) + 0.1588506E+00 ( 4.323eV) + 0.1358995E+00 ( 3.698eV) + -0.7317724E-01 ( -1.991eV) + -0.7764698E-01 ( -2.113eV) + -0.1291789E+00 ( -3.515eV) + -0.1513195E+00 ( -4.118eV) + -0.1520920E+00 ( -4.139eV) + -0.1759931E+00 ( -4.789eV) + -0.1818612E+00 ( -4.949eV) + -0.2468892E+00 ( -6.718eV) + -0.2516309E+00 ( -6.847eV) + -0.2812889E+00 ( -7.654eV) + -0.3035512E+00 ( -8.260eV) + -0.4065157E+00 ( -11.062eV) + + Total PSPW energy : -0.2088994147E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306887E+01 + main loop : 0.112081E+02 + epilogue : 0.380371E-01 + total : 0.143150E+02 + cputime/step: 0.157860E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.886004E-01 0.124789E-02 + dot products : 0.219574E+01 0.309259E-01 + geodesic : 0.196171E+01 0.276298E-01 + ffm_dgemm : 0.376491E+00 0.530269E-02 + fmf_dgemm : 0.154690E+01 0.217873E-01 + m_diagonalize : 0.366371E-01 0.516015E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250707E+00 0.353108E-02 + local pseudopotentials : 0.662804E-03 0.933526E-05 + non-local pseudopotentials : 0.289739E+01 0.408083E-01 + hartree potentials : 0.111346E-01 0.156826E-03 + ion-ion interaction : 0.118169E+01 0.166435E-01 + structure factors : 0.948389E-01 0.133576E-02 + phase factors : 0.600815E-04 0.846218E-06 + masking and packing : 0.325223E+00 0.458061E-02 + queue fft : 0.323377E+01 0.455461E-01 + queue fft (serial) : 0.175703E+01 0.247470E-01 + queue fft (message passing): 0.121085E+01 0.170542E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:10:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:10:11 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.099 gamma= 92.795 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492544 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994455E+03 -0.64017E-07 0.14547E-04 + 20 -0.2088994456E+03 -0.79953E-09 0.32041E-08 + 30 -0.2088994456E+03 -0.48929E-09 0.24381E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:10:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994456E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259924337E+02 ( 0.47082E+00/electron) + hartree energy : 0.4596392527E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5260639478E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009592922E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483881044E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454742894E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211498907E+01 ( -0.87740E-01/electron) + V_Coul (planewave) : 0.9192785054E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803092327E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477017854E+00 + + orbital energies: + 0.6143765E+00 ( 16.718eV) + 0.5950178E+00 ( 16.191eV) + 0.5782166E+00 ( 15.734eV) + 0.5674425E+00 ( 15.441eV) + 0.5564694E+00 ( 15.142eV) + 0.5359199E+00 ( 14.583eV) + 0.5246356E+00 ( 14.276eV) + 0.5208883E+00 ( 14.174eV) + 0.4953056E+00 ( 13.478eV) + 0.4877415E+00 ( 13.272eV) + 0.4719687E+00 ( 12.843eV) + 0.4570856E+00 ( 12.438eV) + 0.4536517E+00 ( 12.345eV) + 0.4340198E+00 ( 11.810eV) + 0.4290540E+00 ( 11.675eV) + 0.4158247E+00 ( 11.315eV) + 0.4109384E+00 ( 11.182eV) + 0.3995286E+00 ( 10.872eV) + 0.3840923E+00 ( 10.452eV) + 0.3590717E+00 ( 9.771eV) + 0.3570108E+00 ( 9.715eV) + 0.3376669E+00 ( 9.188eV) + 0.3279571E+00 ( 8.924eV) + 0.3162642E+00 ( 8.606eV) + 0.2976201E+00 ( 8.099eV) + 0.2974498E+00 ( 8.094eV) + 0.2833735E+00 ( 7.711eV) + 0.2782895E+00 ( 7.573eV) + 0.2527727E+00 ( 6.878eV) + 0.2271345E+00 ( 6.181eV) + 0.2056500E+00 ( 5.596eV) + 0.2020735E+00 ( 5.499eV) + 0.1883925E+00 ( 5.126eV) + 0.1729628E+00 ( 4.707eV) + 0.1587944E+00 ( 4.321eV) + 0.1358750E+00 ( 3.697eV) + -0.7321421E-01 ( -1.992eV) + -0.7763481E-01 ( -2.113eV) + -0.1291395E+00 ( -3.514eV) + -0.1513205E+00 ( -4.118eV) + -0.1520759E+00 ( -4.138eV) + -0.1759169E+00 ( -4.787eV) + -0.1818047E+00 ( -4.947eV) + -0.2469084E+00 ( -6.719eV) + -0.2516138E+00 ( -6.847eV) + -0.2813085E+00 ( -7.655eV) + -0.3034879E+00 ( -8.258eV) + -0.4064894E+00 ( -11.061eV) + + Total PSPW energy : -0.2088994456E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224520E+00 + main loop : 0.780004E+01 + epilogue : 0.370350E-01 + total : 0.806160E+01 + cputime/step: 0.162501E+00 ( 48 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.595343E-01 0.124030E-02 + dot products : 0.151669E+01 0.315977E-01 + geodesic : 0.127860E+01 0.266375E-01 + ffm_dgemm : 0.256929E+00 0.535270E-02 + fmf_dgemm : 0.105659E+01 0.220124E-01 + m_diagonalize : 0.248499E-01 0.517706E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169322E+00 0.352754E-02 + local pseudopotentials : 0.617027E-03 0.128547E-04 + non-local pseudopotentials : 0.205205E+01 0.427511E-01 + hartree potentials : 0.730705E-02 0.152230E-03 + ion-ion interaction : 0.885144E+00 0.184405E-01 + structure factors : 0.686710E-01 0.143065E-02 + phase factors : 0.770092E-04 0.160436E-05 + masking and packing : 0.218717E+00 0.455661E-02 + queue fft : 0.220151E+01 0.458647E-01 + queue fft (serial) : 0.118486E+01 0.246845E-01 + queue fft (message passing): 0.830425E+00 0.173005E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:10:19 2011 <<< +warning: line search wanted E= -208.907678 found E= -208.896368 Giving up search, set alpha= 0.01 + + -------- + Step 178 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06192366 5.24394427 3.33465439 + 2 Si 14.0000 4.11551709 5.44063204 7.50693546 + 3 Si 14.0000 1.09416746 9.73248047 4.37979443 + 4 Si 14.0000 4.08327329 0.95209583 6.46179541 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79886609 7.61451230 8.96587547 + 7 Mg 12.0000 4.37857466 3.07006400 1.87571438 + 8 O 8.0000 1.00108130 8.18764036 1.87139618 + 9 O 8.0000 4.17635945 2.49693594 8.97019366 + 10 O 8.0000 3.57223470 6.66327664 4.34205428 + 11 O 8.0000 1.60520605 4.02129967 6.49953556 + 12 O 8.0000 1.60415103 4.40267511 0.47208396 + 13 O 8.0000 3.57328972 6.28190120 10.36950589 + 14 O 8.0000 1.71990859 1.35426957 2.72279462 + 15 O 8.0000 3.45753216 9.33030674 8.11879523 + 16 O 8.0000 4.51055519 10.30231465 3.95677034 + 17 O 8.0000 0.66688556 0.38226166 6.88481951 + 18 O 8.0000 -0.01967259 7.30345032 5.85523452 + 19 O 8.0000 5.19711334 3.38112598 4.98635532 + 20 H 1.0000 4.44350138 7.11667131 2.64217047 + 21 H 1.0000 0.73393937 3.56790499 8.19941937 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.105 gamma= 92.782 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:10:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.105 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496204 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088990538E+03 -0.14527E-06 0.33804E-04 + 20 -0.2088990541E+03 -0.18732E-08 0.74847E-08 + 30 -0.2088990541E+03 -0.78307E-09 0.18448E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:10:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088990541E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259234943E+02 ( 0.47067E+00/electron) + hartree energy : 0.4596160231E+02 ( 0.95753E+00/electron) + exc-corr energy : -0.5260556790E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009540601E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483831972E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454734648E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4210760827E+01 ( -0.87724E-01/electron) + V_Coul (planewave) : 0.9192320463E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6802982677E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477432091E+00 + + orbital energies: + 0.6142538E+00 ( 16.715eV) + 0.5950004E+00 ( 16.191eV) + 0.5782445E+00 ( 15.735eV) + 0.5674588E+00 ( 15.441eV) + 0.5564148E+00 ( 15.141eV) + 0.5359572E+00 ( 14.584eV) + 0.5245408E+00 ( 14.274eV) + 0.5207299E+00 ( 14.170eV) + 0.4952224E+00 ( 13.476eV) + 0.4876632E+00 ( 13.270eV) + 0.4717085E+00 ( 12.836eV) + 0.4570491E+00 ( 12.437eV) + 0.4536919E+00 ( 12.346eV) + 0.4338328E+00 ( 11.805eV) + 0.4290281E+00 ( 11.675eV) + 0.4157775E+00 ( 11.314eV) + 0.4108877E+00 ( 11.181eV) + 0.3994111E+00 ( 10.869eV) + 0.3840261E+00 ( 10.450eV) + 0.3589464E+00 ( 9.768eV) + 0.3569693E+00 ( 9.714eV) + 0.3375921E+00 ( 9.186eV) + 0.3278807E+00 ( 8.922eV) + 0.3162240E+00 ( 8.605eV) + 0.2975915E+00 ( 8.098eV) + 0.2974265E+00 ( 8.093eV) + 0.2832918E+00 ( 7.709eV) + 0.2781693E+00 ( 7.569eV) + 0.2527238E+00 ( 6.877eV) + 0.2270612E+00 ( 6.179eV) + 0.2055521E+00 ( 5.593eV) + 0.2020690E+00 ( 5.499eV) + 0.1883573E+00 ( 5.126eV) + 0.1727003E+00 ( 4.699eV) + 0.1588503E+00 ( 4.323eV) + 0.1358099E+00 ( 3.696eV) + -0.7317465E-01 ( -1.991eV) + -0.7771228E-01 ( -2.115eV) + -0.1292274E+00 ( -3.516eV) + -0.1513956E+00 ( -4.120eV) + -0.1522172E+00 ( -4.142eV) + -0.1761123E+00 ( -4.792eV) + -0.1819906E+00 ( -4.952eV) + -0.2468909E+00 ( -6.718eV) + -0.2516788E+00 ( -6.849eV) + -0.2813232E+00 ( -7.655eV) + -0.3036545E+00 ( -8.263eV) + -0.4065616E+00 ( -11.063eV) + + Total PSPW energy : -0.2088990541E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00096 -0.00516 0.00984 ) + 2 Si ( -0.00096 0.00516 -0.00984 ) + 3 Si ( 0.00379 0.00643 -0.00628 ) + 4 Si ( -0.00379 -0.00643 0.00628 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01086 0.00278 -0.00037 ) + 7 Mg ( 0.01086 -0.00278 0.00037 ) + 8 O ( 0.01118 -0.00063 0.00802 ) + 9 O ( -0.01118 0.00063 -0.00802 ) + 10 O ( 0.01408 0.00154 -0.00082 ) + 11 O ( -0.01408 -0.00154 0.00082 ) + 12 O ( 0.01055 -0.01630 -0.01131 ) + 13 O ( -0.01055 0.01630 0.01131 ) + 14 O ( 0.00277 -0.00273 0.02158 ) + 15 O ( -0.00277 0.00273 -0.02158 ) + 16 O ( -0.04246 -0.02080 0.02540 ) + 17 O ( 0.04246 0.02080 -0.02540 ) + 18 O ( 0.01153 0.00522 -0.01815 ) + 19 O ( -0.01153 -0.00522 0.01815 ) + 20 H ( 0.00321 0.01067 -0.00510 ) + 21 H ( -0.00321 -0.01067 0.00510 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102389E+00 + |F|/nion = 0.487566E-02 + max|Fatom|= 0.536680E-01 ( 2.760eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04805 0.03256 -0.03211 ) + ( 0.04758 0.02073 -0.02544 ) + ( -0.02734 -0.02012 0.07743 ) + =================================================== + |S| = 0.12202E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04215 + dE/db = 0.02041 + dE/dc = 0.08092 + dE/dalpha = 0.26515 + dE/dbeta = 0.22137 + dE/dgamma = -0.32681 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304476E+01 + main loop : 0.130562E+02 + epilogue : 0.366051E-01 + total : 0.161375E+02 + cputime/step: 0.251080E+00 ( 52 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.906138E-01 0.174257E-02 + dot products : 0.195377E+01 0.375726E-01 + geodesic : 0.146505E+01 0.281741E-01 + ffm_dgemm : 0.268192E+00 0.515754E-02 + fmf_dgemm : 0.111920E+01 0.215231E-01 + m_diagonalize : 0.262811E-01 0.505406E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.183470E+00 0.352828E-02 + local pseudopotentials : 0.443387E-02 0.852667E-04 + non-local pseudopotentials : 0.259947E+01 0.499899E-01 + hartree potentials : 0.831580E-02 0.159919E-03 + ion-ion interaction : 0.182972E+01 0.351870E-01 + structure factors : 0.872262E-01 0.167743E-02 + phase factors : 0.832081E-04 0.160016E-05 + masking and packing : 0.251292E+00 0.483254E-02 + queue fft : 0.238147E+01 0.457975E-01 + queue fft (serial) : 0.128472E+01 0.247062E-01 + queue fft (message passing): 0.896523E+00 0.172408E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:10:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 178 -208.89905408 7.3D-03 0.30794 0.10866 0.00021 0.00144 14539.6 + ok ok + + Forcing step in negative mode 1 eval=-1.4D+03 grad=-2.4D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-5.2D-01 grad=-2.7D-02 step= 5.1D-02 + Restricting overall step due to large component. alpha= 0.44 + Restricting overall step due to uphill motion. alpha= 0.22 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:10:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983514815065 48.00000000000001 1.6485184934822428E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.543 -0.306 0.853 > + a2=< -0.083 10.952 0.042 > + a3=< -1.292 0.009 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.026 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.605 b= 10.952 c= 10.043 + alpha= 89.679 beta= 89.966 gamma= 93.055 + omega= 725.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62422281 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088940803E+03 -0.26773E-04 0.37081E-02 + 20 -0.2088941309E+03 -0.40236E-06 0.16975E-05 + 30 -0.2088941318E+03 -0.97231E-08 0.29000E-07 + 40 -0.2088941318E+03 -0.82643E-09 0.36261E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:10:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088941318E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2270538154E+02 ( 0.47303E+00/electron) + hartree energy : 0.4605165437E+02 ( 0.95941E+00/electron) + exc-corr energy : -0.5262694890E+02 ( -0.10964E+01/electron) + ion-ion energy : -0.2009788745E+03 ( -0.95704E+01/ion) + + kinetic (planewave) : 0.1484760410E+03 ( 0.30933E+01/electron) + V_local (planewave) : -0.1455991372E+03 ( -0.30333E+01/electron) + V_nl (planewave) : -0.4216866623E+01 ( -0.87851E-01/electron) + V_Coul (planewave) : 0.9210330875E+02 ( 0.19188E+01/electron) + V_xc. (planewave) : -0.6805796446E+02 ( -0.14179E+01/electron) + Virial Coefficient : -0.8470771353E+00 + + orbital energies: + 0.6157469E+00 ( 16.755eV) + 0.5973671E+00 ( 16.255eV) + 0.5785089E+00 ( 15.742eV) + 0.5680216E+00 ( 15.457eV) + 0.5578616E+00 ( 15.180eV) + 0.5354528E+00 ( 14.571eV) + 0.5265120E+00 ( 14.327eV) + 0.5220140E+00 ( 14.205eV) + 0.4971125E+00 ( 13.527eV) + 0.4891552E+00 ( 13.311eV) + 0.4746628E+00 ( 12.916eV) + 0.4590785E+00 ( 12.492eV) + 0.4541824E+00 ( 12.359eV) + 0.4360580E+00 ( 11.866eV) + 0.4291995E+00 ( 11.679eV) + 0.4176140E+00 ( 11.364eV) + 0.4115454E+00 ( 11.199eV) + 0.4013022E+00 ( 10.920eV) + 0.3853772E+00 ( 10.487eV) + 0.3603704E+00 ( 9.806eV) + 0.3593146E+00 ( 9.778eV) + 0.3381654E+00 ( 9.202eV) + 0.3292712E+00 ( 8.960eV) + 0.3179226E+00 ( 8.651eV) + 0.2985321E+00 ( 8.124eV) + 0.2982790E+00 ( 8.117eV) + 0.2836807E+00 ( 7.719eV) + 0.2783913E+00 ( 7.575eV) + 0.2533968E+00 ( 6.895eV) + 0.2282299E+00 ( 6.211eV) + 0.2070682E+00 ( 5.635eV) + 0.2025798E+00 ( 5.513eV) + 0.1894917E+00 ( 5.156eV) + 0.1739158E+00 ( 4.733eV) + 0.1599824E+00 ( 4.353eV) + 0.1372712E+00 ( 3.735eV) + -0.7245960E-01 ( -1.972eV) + -0.7667660E-01 ( -2.086eV) + -0.1279957E+00 ( -3.483eV) + -0.1500351E+00 ( -4.083eV) + -0.1503830E+00 ( -4.092eV) + -0.1748203E+00 ( -4.757eV) + -0.1804183E+00 ( -4.909eV) + -0.2464612E+00 ( -6.707eV) + -0.2511332E+00 ( -6.834eV) + -0.2806924E+00 ( -7.638eV) + -0.3028326E+00 ( -8.241eV) + -0.4060373E+00 ( -11.049eV) + + Total PSPW energy : -0.2088941318E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305716E+01 + main loop : 0.120712E+02 + epilogue : 0.357232E-01 + total : 0.151641E+02 + cputime/step: 0.150890E+00 ( 80 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.971735E-01 0.121467E-02 + dot products : 0.237083E+01 0.296354E-01 + geodesic : 0.211302E+01 0.264127E-01 + ffm_dgemm : 0.433138E+00 0.541423E-02 + fmf_dgemm : 0.171081E+01 0.213852E-01 + m_diagonalize : 0.422053E-01 0.527567E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282197E+00 0.352746E-02 + local pseudopotentials : 0.584126E-03 0.730157E-05 + non-local pseudopotentials : 0.308366E+01 0.385458E-01 + hartree potentials : 0.117519E-01 0.146899E-03 + ion-ion interaction : 0.117979E+01 0.147474E-01 + structure factors : 0.974717E-01 0.121840E-02 + phase factors : 0.622272E-04 0.777841E-06 + masking and packing : 0.357378E+00 0.446723E-02 + queue fft : 0.358384E+01 0.447980E-01 + queue fft (serial) : 0.196326E+01 0.245408E-01 + queue fft (message passing): 0.132354E+01 0.165442E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:10:50 2011 <<< + Line search: + step= 0.22 grad=-2.5D-02 hess= 2.1D-01 energy= -208.894132 mode=bracket + new step= 0.06 predicted energy= -208.899806 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:10:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.284 0.845 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.613 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.068 gamma= 92.855 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62476263 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954979E+03 -0.14142E-04 0.20038E-02 + 20 -0.2088955247E+03 -0.21523E-06 0.87119E-06 + 30 -0.2088955252E+03 -0.52715E-08 0.15623E-07 + 40 -0.2088955252E+03 -0.59578E-09 0.17035E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:11:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088955252E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262285555E+02 ( 0.47131E+00/electron) + hartree energy : 0.4598311927E+02 ( 0.95798E+00/electron) + exc-corr energy : -0.5261081619E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009611774E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484023922E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1454998071E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4209235996E+01 ( -0.87692E-01/electron) + V_Coul (planewave) : 0.9196623854E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803673213E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475573391E+00 + + orbital energies: + 0.6145874E+00 ( 16.724eV) + 0.5956236E+00 ( 16.208eV) + 0.5782465E+00 ( 15.735eV) + 0.5675423E+00 ( 15.444eV) + 0.5567460E+00 ( 15.150eV) + 0.5359574E+00 ( 14.584eV) + 0.5251628E+00 ( 14.291eV) + 0.5211249E+00 ( 14.181eV) + 0.4956915E+00 ( 13.489eV) + 0.4880359E+00 ( 13.280eV) + 0.4726190E+00 ( 12.861eV) + 0.4576780E+00 ( 12.454eV) + 0.4538463E+00 ( 12.350eV) + 0.4344341E+00 ( 11.822eV) + 0.4290952E+00 ( 11.676eV) + 0.4162518E+00 ( 11.327eV) + 0.4110611E+00 ( 11.186eV) + 0.3999784E+00 ( 10.884eV) + 0.3843780E+00 ( 10.460eV) + 0.3593497E+00 ( 9.778eV) + 0.3576114E+00 ( 9.731eV) + 0.3378252E+00 ( 9.193eV) + 0.3282888E+00 ( 8.933eV) + 0.3166800E+00 ( 8.617eV) + 0.2978005E+00 ( 8.104eV) + 0.2976658E+00 ( 8.100eV) + 0.2833814E+00 ( 7.711eV) + 0.2782237E+00 ( 7.571eV) + 0.2528694E+00 ( 6.881eV) + 0.2273847E+00 ( 6.188eV) + 0.2058622E+00 ( 5.602eV) + 0.2022143E+00 ( 5.503eV) + 0.1886685E+00 ( 5.134eV) + 0.1730925E+00 ( 4.710eV) + 0.1591469E+00 ( 4.331eV) + 0.1362108E+00 ( 3.707eV) + -0.7299372E-01 ( -1.986eV) + -0.7746426E-01 ( -2.108eV) + -0.1289050E+00 ( -3.508eV) + -0.1510527E+00 ( -4.110eV) + -0.1517557E+00 ( -4.130eV) + -0.1757825E+00 ( -4.783eV) + -0.1815882E+00 ( -4.941eV) + -0.2467650E+00 ( -6.715eV) + -0.2515413E+00 ( -6.845eV) + -0.2811769E+00 ( -7.651eV) + -0.3034505E+00 ( -8.257eV) + -0.4064324E+00 ( -11.060eV) + + Total PSPW energy : -0.2088955252E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307500E+01 + main loop : 0.127370E+02 + epilogue : 0.367680E-01 + total : 0.158488E+02 + cputime/step: 0.157247E+00 ( 81 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.102786E+00 0.126896E-02 + dot products : 0.246324E+01 0.304104E-01 + geodesic : 0.242712E+01 0.299644E-01 + ffm_dgemm : 0.433923E+00 0.535707E-02 + fmf_dgemm : 0.185128E+01 0.228554E-01 + m_diagonalize : 0.421474E-01 0.520338E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286030E+00 0.353124E-02 + local pseudopotentials : 0.665903E-03 0.822103E-05 + non-local pseudopotentials : 0.317828E+01 0.392381E-01 + hartree potentials : 0.124102E-01 0.153212E-03 + ion-ion interaction : 0.117995E+01 0.145672E-01 + structure factors : 0.962989E-01 0.118888E-02 + phase factors : 0.572205E-04 0.706425E-06 + masking and packing : 0.411970E+00 0.508605E-02 + queue fft : 0.377599E+01 0.466172E-01 + queue fft (serial) : 0.202236E+01 0.249674E-01 + queue fft (message passing): 0.145180E+01 0.179234E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:11:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:11:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995860879027 48.00000000000000 4.1391209727237310E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.843 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.096 gamma= 92.801 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491205 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:11:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088943800E+03 -0.12639E-05 0.14975E-03 + 20 -0.2088943824E+03 -0.19642E-07 0.84578E-07 + 30 -0.2088943825E+03 -0.44722E-09 0.15002E-08 + 40 -0.2088943825E+03 -0.29679E-09 0.18217E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:11:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943825E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260056381E+02 ( 0.47085E+00/electron) + hartree energy : 0.4596350794E+02 ( 0.95757E+00/electron) + exc-corr energy : -0.5260615823E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009558731E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483781240E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454693349E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4204648152E+01 ( -0.87597E-01/electron) + V_Coul (planewave) : 0.9192701588E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803059303E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476826421E+00 + + orbital energies: + 0.6142609E+00 ( 16.715eV) + 0.5950862E+00 ( 16.193eV) + 0.5782271E+00 ( 15.734eV) + 0.5675423E+00 ( 15.444eV) + 0.5564992E+00 ( 15.143eV) + 0.5361727E+00 ( 14.590eV) + 0.5248436E+00 ( 14.282eV) + 0.5208719E+00 ( 14.174eV) + 0.4953613E+00 ( 13.480eV) + 0.4876710E+00 ( 13.270eV) + 0.4719874E+00 ( 12.844eV) + 0.4572456E+00 ( 12.442eV) + 0.4537417E+00 ( 12.347eV) + 0.4340224E+00 ( 11.810eV) + 0.4290498E+00 ( 11.675eV) + 0.4159036E+00 ( 11.317eV) + 0.4109168E+00 ( 11.182eV) + 0.3995461E+00 ( 10.872eV) + 0.3841149E+00 ( 10.452eV) + 0.3591264E+00 ( 9.772eV) + 0.3571606E+00 ( 9.719eV) + 0.3377439E+00 ( 9.191eV) + 0.3278887E+00 ( 8.922eV) + 0.3163660E+00 ( 8.609eV) + 0.2977020E+00 ( 8.101eV) + 0.2974889E+00 ( 8.095eV) + 0.2833203E+00 ( 7.710eV) + 0.2781994E+00 ( 7.570eV) + 0.2527338E+00 ( 6.877eV) + 0.2271783E+00 ( 6.182eV) + 0.2056254E+00 ( 5.595eV) + 0.2021634E+00 ( 5.501eV) + 0.1883968E+00 ( 5.127eV) + 0.1728540E+00 ( 4.704eV) + 0.1588864E+00 ( 4.324eV) + 0.1359097E+00 ( 3.698eV) + -0.7314552E-01 ( -1.990eV) + -0.7766928E-01 ( -2.114eV) + -0.1291684E+00 ( -3.515eV) + -0.1513470E+00 ( -4.118eV) + -0.1521422E+00 ( -4.140eV) + -0.1760716E+00 ( -4.791eV) + -0.1819263E+00 ( -4.951eV) + -0.2468816E+00 ( -6.718eV) + -0.2516629E+00 ( -6.848eV) + -0.2813058E+00 ( -7.655eV) + -0.3036407E+00 ( -8.263eV) + -0.4065651E+00 ( -11.063eV) + + Total PSPW energy : -0.2088943825E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305789E+01 + main loop : 0.117622E+02 + epilogue : 0.375450E-01 + total : 0.148576E+02 + cputime/step: 0.161126E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.900953E-01 0.123418E-02 + dot products : 0.231352E+01 0.316921E-01 + geodesic : 0.203597E+01 0.278899E-01 + ffm_dgemm : 0.378880E+00 0.519014E-02 + fmf_dgemm : 0.165740E+01 0.227041E-01 + m_diagonalize : 0.368450E-01 0.504726E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257251E+00 0.352398E-02 + local pseudopotentials : 0.619173E-03 0.848182E-05 + non-local pseudopotentials : 0.314518E+01 0.430846E-01 + hartree potentials : 0.116811E-01 0.160015E-03 + ion-ion interaction : 0.117948E+01 0.161572E-01 + structure factors : 0.968788E-01 0.132711E-02 + phase factors : 0.631809E-04 0.865492E-06 + masking and packing : 0.342027E+00 0.468530E-02 + queue fft : 0.337087E+01 0.461763E-01 + queue fft (serial) : 0.180459E+01 0.247204E-01 + queue fft (message passing): 0.128276E+01 0.175721E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:11:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:11:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995896429689 48.00000000000001 4.1035703105762877E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.114 gamma= 92.764 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:11:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005034E+03 -0.11865E-05 0.93183E-04 + 20 -0.2089005056E+03 -0.15154E-07 0.62586E-07 + 30 -0.2089005056E+03 -0.95515E-09 0.84811E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:11:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005056E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258348566E+02 ( 0.47049E+00/electron) + hartree energy : 0.4595561224E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260432908E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009522245E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483786563E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454675591E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4210661516E+01 ( -0.87722E-01/electron) + V_Coul (planewave) : 0.9191122448E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802817454E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477982871E+00 + + orbital energies: + 0.6142168E+00 ( 16.714eV) + 0.5947377E+00 ( 16.184eV) + 0.5784647E+00 ( 15.741eV) + 0.5675542E+00 ( 15.444eV) + 0.5562015E+00 ( 15.135eV) + 0.5354485E+00 ( 14.570eV) + 0.5243313E+00 ( 14.268eV) + 0.5205549E+00 ( 14.165eV) + 0.4952411E+00 ( 13.476eV) + 0.4877587E+00 ( 13.273eV) + 0.4716720E+00 ( 12.835eV) + 0.4569370E+00 ( 12.434eV) + 0.4537168E+00 ( 12.346eV) + 0.4337192E+00 ( 11.802eV) + 0.4291289E+00 ( 11.677eV) + 0.4155473E+00 ( 11.308eV) + 0.4107198E+00 ( 11.176eV) + 0.3993701E+00 ( 10.867eV) + 0.3839241E+00 ( 10.447eV) + 0.3588260E+00 ( 9.764eV) + 0.3567820E+00 ( 9.709eV) + 0.3374951E+00 ( 9.184eV) + 0.3278523E+00 ( 8.921eV) + 0.3159820E+00 ( 8.598eV) + 0.2973963E+00 ( 8.093eV) + 0.2972921E+00 ( 8.090eV) + 0.2831516E+00 ( 7.705eV) + 0.2782111E+00 ( 7.571eV) + 0.2527343E+00 ( 6.877eV) + 0.2271442E+00 ( 6.181eV) + 0.2055118E+00 ( 5.592eV) + 0.2019504E+00 ( 5.495eV) + 0.1881755E+00 ( 5.121eV) + 0.1725760E+00 ( 4.696eV) + 0.1586262E+00 ( 4.316eV) + 0.1356110E+00 ( 3.690eV) + -0.7323538E-01 ( -1.993eV) + -0.7776766E-01 ( -2.116eV) + -0.1292926E+00 ( -3.518eV) + -0.1514873E+00 ( -4.122eV) + -0.1523356E+00 ( -4.145eV) + -0.1762158E+00 ( -4.795eV) + -0.1821029E+00 ( -4.955eV) + -0.2469383E+00 ( -6.720eV) + -0.2517213E+00 ( -6.850eV) + -0.2813684E+00 ( -7.656eV) + -0.3037271E+00 ( -8.265eV) + -0.4066275E+00 ( -11.065eV) + + Total PSPW energy : -0.2089005056E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305761E+01 + main loop : 0.974811E+01 + epilogue : 0.374072E-01 + total : 0.128431E+02 + cputime/step: 0.157228E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.767970E-01 0.123866E-02 + dot products : 0.196554E+01 0.317022E-01 + geodesic : 0.170616E+01 0.275187E-01 + ffm_dgemm : 0.328933E+00 0.530537E-02 + fmf_dgemm : 0.136854E+01 0.220733E-01 + m_diagonalize : 0.320396E-01 0.516768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218695E+00 0.352735E-02 + local pseudopotentials : 0.609875E-03 0.983669E-05 + non-local pseudopotentials : 0.258320E+01 0.416645E-01 + hartree potentials : 0.966477E-02 0.155883E-03 + ion-ion interaction : 0.884770E+00 0.142705E-01 + structure factors : 0.772386E-01 0.124578E-02 + phase factors : 0.700951E-04 0.113057E-05 + masking and packing : 0.280813E+00 0.452924E-02 + queue fft : 0.284458E+01 0.458804E-01 + queue fft (serial) : 0.152702E+01 0.246294E-01 + queue fft (message passing): 0.107606E+01 0.173557E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:11:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:11:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.269 0.840 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.710 beta= 90.133 gamma= 92.728 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511262 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:11:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088997962E+03 -0.41267E-06 0.65985E-04 + 20 -0.2088997970E+03 -0.67609E-08 0.25753E-07 + 30 -0.2088997970E+03 -0.99001E-09 0.29505E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:11:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088997970E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256853894E+02 ( 0.47018E+00/electron) + hartree energy : 0.4594270969E+02 ( 0.95714E+00/electron) + exc-corr energy : -0.5260122113E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009484860E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483627261E+03 ( 0.30909E+01/electron) + V_local (planewave) : -0.1454479979E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4207527782E+01 ( -0.87657E-01/electron) + V_Coul (planewave) : 0.9188541938E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6802408089E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478826890E+00 + + orbital energies: + 0.6140268E+00 ( 16.709eV) + 0.5944530E+00 ( 16.176eV) + 0.5784115E+00 ( 15.740eV) + 0.5674668E+00 ( 15.442eV) + 0.5560204E+00 ( 15.130eV) + 0.5355381E+00 ( 14.573eV) + 0.5240843E+00 ( 14.261eV) + 0.5204097E+00 ( 14.161eV) + 0.4949814E+00 ( 13.469eV) + 0.4875642E+00 ( 13.267eV) + 0.4713414E+00 ( 12.826eV) + 0.4566813E+00 ( 12.427eV) + 0.4536362E+00 ( 12.344eV) + 0.4334227E+00 ( 11.794eV) + 0.4291049E+00 ( 11.677eV) + 0.4153095E+00 ( 11.301eV) + 0.4106381E+00 ( 11.174eV) + 0.3991108E+00 ( 10.860eV) + 0.3837360E+00 ( 10.442eV) + 0.3586379E+00 ( 9.759eV) + 0.3564770E+00 ( 9.700eV) + 0.3374370E+00 ( 9.182eV) + 0.3276812E+00 ( 8.917eV) + 0.3157653E+00 ( 8.592eV) + 0.2972472E+00 ( 8.089eV) + 0.2972025E+00 ( 8.087eV) + 0.2830858E+00 ( 7.703eV) + 0.2781777E+00 ( 7.570eV) + 0.2526382E+00 ( 6.875eV) + 0.2269983E+00 ( 6.177eV) + 0.2052999E+00 ( 5.587eV) + 0.2018943E+00 ( 5.494eV) + 0.1880305E+00 ( 5.117eV) + 0.1724356E+00 ( 4.692eV) + 0.1584692E+00 ( 4.312eV) + 0.1354195E+00 ( 3.685eV) + -0.7334963E-01 ( -1.996eV) + -0.7792836E-01 ( -2.121eV) + -0.1294672E+00 ( -3.523eV) + -0.1516806E+00 ( -4.127eV) + -0.1525985E+00 ( -4.152eV) + -0.1763957E+00 ( -4.800eV) + -0.1823228E+00 ( -4.961eV) + -0.2470120E+00 ( -6.722eV) + -0.2517974E+00 ( -6.852eV) + -0.2814666E+00 ( -7.659eV) + -0.3038447E+00 ( -8.268eV) + -0.4067013E+00 ( -11.067eV) + + Total PSPW energy : -0.2088997970E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304822E+01 + main loop : 0.907816E+01 + epilogue : 0.376270E-01 + total : 0.121640E+02 + cputime/step: 0.162110E+00 ( 56 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.698671E-01 0.124763E-02 + dot products : 0.187579E+01 0.334963E-01 + geodesic : 0.165573E+01 0.295666E-01 + ffm_dgemm : 0.304087E+00 0.543013E-02 + fmf_dgemm : 0.124678E+01 0.222640E-01 + m_diagonalize : 0.298491E-01 0.533019E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197388E+00 0.352479E-02 + local pseudopotentials : 0.598907E-03 0.106948E-04 + non-local pseudopotentials : 0.239683E+01 0.428005E-01 + hartree potentials : 0.900793E-02 0.160856E-03 + ion-ion interaction : 0.884800E+00 0.158000E-01 + structure factors : 0.749462E-01 0.133832E-02 + phase factors : 0.698566E-04 0.124744E-05 + masking and packing : 0.254645E+00 0.454723E-02 + queue fft : 0.256391E+01 0.457841E-01 + queue fft (serial) : 0.137817E+01 0.246102E-01 + queue fft (message passing): 0.969335E+00 0.173095E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:11:46 2011 <<< +warning: line search wanted E= -208.899806 found E= -208.895525 Flipped sign to alpha=-0.01 + + -------- + Step 179 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06192890 5.24479716 3.33392998 + 2 Si 14.0000 4.11616897 5.44178075 7.50682800 + 3 Si 14.0000 1.09397642 9.73301288 4.37975303 + 4 Si 14.0000 4.08412145 0.95356503 6.46100495 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79911988 7.61512866 8.96571088 + 7 Mg 12.0000 4.37897800 3.07144925 1.87504710 + 8 O 8.0000 1.00109741 8.18842196 1.87109529 + 9 O 8.0000 4.17700047 2.49815595 8.96966269 + 10 O 8.0000 3.57258202 6.66455795 4.34184038 + 11 O 8.0000 1.60551586 4.02201996 6.49891760 + 12 O 8.0000 1.60386456 4.40323364 0.47180352 + 13 O 8.0000 3.57423331 6.28334427 10.36895446 + 14 O 8.0000 1.72033426 1.35443339 2.72205877 + 15 O 8.0000 3.45776362 9.33214452 8.11869921 + 16 O 8.0000 4.51197414 10.30428622 3.95596570 + 17 O 8.0000 0.66612374 0.38229169 6.88479228 + 18 O 8.0000 -0.02018847 7.30346219 5.85564351 + 19 O 8.0000 5.19828635 3.38311572 4.98511447 + 20 H 1.0000 4.44511107 7.11816569 2.64311258 + 21 H 1.0000 0.73298680 3.56841222 8.19764540 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.114 gamma= 92.764 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:11:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.114 gamma= 92.764 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:11:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005048E+03 -0.41231E-06 0.66005E-04 + 20 -0.2089005056E+03 -0.63372E-08 0.25114E-07 + 30 -0.2089005056E+03 -0.90863E-09 0.26819E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:11:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005056E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258348334E+02 ( 0.47049E+00/electron) + hartree energy : 0.4595560982E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260432979E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009522245E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483786548E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454675590E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4210656947E+01 ( -0.87722E-01/electron) + V_Coul (planewave) : 0.9191121964E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802817514E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477983011E+00 + + orbital energies: + 0.6142170E+00 ( 16.714eV) + 0.5947374E+00 ( 16.184eV) + 0.5784648E+00 ( 15.741eV) + 0.5675542E+00 ( 15.444eV) + 0.5562016E+00 ( 15.135eV) + 0.5354484E+00 ( 14.570eV) + 0.5243314E+00 ( 14.268eV) + 0.5205550E+00 ( 14.165eV) + 0.4952412E+00 ( 13.476eV) + 0.4877592E+00 ( 13.273eV) + 0.4716722E+00 ( 12.835eV) + 0.4569370E+00 ( 12.434eV) + 0.4537164E+00 ( 12.346eV) + 0.4337192E+00 ( 11.802eV) + 0.4291289E+00 ( 11.677eV) + 0.4155468E+00 ( 11.308eV) + 0.4107196E+00 ( 11.176eV) + 0.3993697E+00 ( 10.867eV) + 0.3839239E+00 ( 10.447eV) + 0.3588263E+00 ( 9.764eV) + 0.3567818E+00 ( 9.709eV) + 0.3374953E+00 ( 9.184eV) + 0.3278524E+00 ( 8.921eV) + 0.3159815E+00 ( 8.598eV) + 0.2973961E+00 ( 8.093eV) + 0.2972918E+00 ( 8.090eV) + 0.2831520E+00 ( 7.705eV) + 0.2782109E+00 ( 7.571eV) + 0.2527341E+00 ( 6.877eV) + 0.2271443E+00 ( 6.181eV) + 0.2055118E+00 ( 5.592eV) + 0.2019503E+00 ( 5.495eV) + 0.1881755E+00 ( 5.121eV) + 0.1725764E+00 ( 4.696eV) + 0.1586265E+00 ( 4.316eV) + 0.1356111E+00 ( 3.690eV) + -0.7323549E-01 ( -1.993eV) + -0.7776750E-01 ( -2.116eV) + -0.1292927E+00 ( -3.518eV) + -0.1514878E+00 ( -4.122eV) + -0.1523362E+00 ( -4.145eV) + -0.1762155E+00 ( -4.795eV) + -0.1821025E+00 ( -4.955eV) + -0.2469387E+00 ( -6.720eV) + -0.2517210E+00 ( -6.850eV) + -0.2813684E+00 ( -7.656eV) + -0.3037273E+00 ( -8.265eV) + -0.4066272E+00 ( -11.065eV) + + Total PSPW energy : -0.2089005056E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00117 -0.00534 0.01023 ) + 2 Si ( -0.00117 0.00534 -0.01023 ) + 3 Si ( 0.00302 0.00517 -0.00425 ) + 4 Si ( -0.00302 -0.00517 0.00425 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01068 0.00297 -0.00025 ) + 7 Mg ( 0.01068 -0.00297 0.00025 ) + 8 O ( 0.01346 0.00414 -0.00048 ) + 9 O ( -0.01346 -0.00414 0.00048 ) + 10 O ( 0.00285 0.00059 -0.00546 ) + 11 O ( -0.00285 -0.00059 0.00546 ) + 12 O ( 0.00242 -0.02072 -0.00792 ) + 13 O ( -0.00242 0.02072 0.00792 ) + 14 O ( -0.00097 0.00031 0.01419 ) + 15 O ( 0.00097 -0.00031 -0.01419 ) + 16 O ( -0.04546 -0.01796 0.01724 ) + 17 O ( 0.04546 0.01796 -0.01724 ) + 18 O ( 0.01071 0.00211 -0.01304 ) + 19 O ( -0.01071 -0.00211 0.01304 ) + 20 H ( 0.00335 0.01090 -0.00541 ) + 21 H ( -0.00335 -0.01090 0.00541 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.936283E-01 + |F|/nion = 0.445849E-02 + max|Fatom|= 0.518305E-01 ( 2.665eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04785 0.03217 -0.03102 ) + ( 0.04696 0.02063 -0.02536 ) + ( -0.02550 -0.02004 0.07841 ) + =================================================== + |S| = 0.12150E+00 + pressure = 0.490E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04224 + dE/db = 0.02032 + dE/dc = 0.08175 + dE/dalpha = 0.26374 + dE/dbeta = 0.20914 + dE/dgamma = -0.32261 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304405E+01 + main loop : 0.138218E+02 + epilogue : 0.373700E-01 + total : 0.169033E+02 + cputime/step: 0.242488E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.987463E-01 0.173239E-02 + dot products : 0.210746E+01 0.369730E-01 + geodesic : 0.168269E+01 0.295208E-01 + ffm_dgemm : 0.304530E+00 0.534264E-02 + fmf_dgemm : 0.125793E+01 0.220690E-01 + m_diagonalize : 0.294900E-01 0.517368E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.201102E+00 0.352810E-02 + local pseudopotentials : 0.487614E-02 0.855463E-04 + non-local pseudopotentials : 0.275139E+01 0.482700E-01 + hartree potentials : 0.899959E-02 0.157887E-03 + ion-ion interaction : 0.183024E+01 0.321094E-01 + structure factors : 0.911133E-01 0.159848E-02 + phase factors : 0.691414E-04 0.121301E-05 + masking and packing : 0.275178E+00 0.482769E-02 + queue fft : 0.261088E+01 0.458049E-01 + queue fft (serial) : 0.140801E+01 0.247020E-01 + queue fft (message passing): 0.982462E+00 0.172362E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:12:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 179 -208.90050563 -1.5D-03 0.27868 0.09657 0.00029 0.00202 14627.4 + ok + + Forcing step in negative mode 1 eval=-1.2D+03 grad= 1.1D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-6.4D-01 grad=-2.5D-02 step= 3.9D-02 + Restricting overall step due to large component. alpha= 0.46 + Restricting overall step due to uphill motion. alpha= 0.42 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:12:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958859992862 48.00000000000000 4.1140007137840939E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.532 -0.331 0.857 > + a2=< -0.084 10.949 0.043 > + a3=< -1.288 0.012 9.959 > + reciprocal: b1=< 0.946 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.082 -0.003 0.620 > + lattice: a= 6.596 b= 10.950 c= 10.042 + alpha= 89.657 beta= 89.897 gamma= 93.283 + omega= 724.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62356074 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:12:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088849603E+03 -0.76188E-04 0.10448E-01 + 20 -0.2088851048E+03 -0.11497E-05 0.48688E-05 + 30 -0.2088851072E+03 -0.27090E-07 0.84268E-07 + 40 -0.2088851072E+03 -0.30226E-09 0.12477E-08 + 50 -0.2088851072E+03 -0.29682E-09 0.11903E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:12:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088851072E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2280323313E+02 ( 0.47507E+00/electron) + hartree energy : 0.4612652453E+02 ( 0.96097E+00/electron) + exc-corr energy : -0.5264523360E+02 ( -0.10968E+01/electron) + ion-ion energy : -0.2009985927E+03 ( -0.95714E+01/ion) + + kinetic (planewave) : 0.1485473096E+03 ( 0.30947E+01/electron) + V_local (planewave) : -0.1457021445E+03 ( -0.30355E+01/electron) + V_nl (planewave) : -0.4212970538E+01 ( -0.87770E-01/electron) + V_Coul (planewave) : 0.9225304906E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6808201048E+02 ( -0.14184E+01/electron) + Virial Coefficient : -0.8464917797E+00 + + orbital energies: + 0.6171900E+00 ( 16.795eV) + 0.5992115E+00 ( 16.306eV) + 0.5790622E+00 ( 15.757eV) + 0.5689272E+00 ( 15.481eV) + 0.5591038E+00 ( 15.214eV) + 0.5353665E+00 ( 14.568eV) + 0.5280778E+00 ( 14.370eV) + 0.5230802E+00 ( 14.234eV) + 0.4987214E+00 ( 13.571eV) + 0.4904764E+00 ( 13.347eV) + 0.4770137E+00 ( 12.980eV) + 0.4607405E+00 ( 12.537eV) + 0.4547418E+00 ( 12.374eV) + 0.4378598E+00 ( 11.915eV) + 0.4294068E+00 ( 11.685eV) + 0.4191321E+00 ( 11.405eV) + 0.4122969E+00 ( 11.219eV) + 0.4028446E+00 ( 10.962eV) + 0.3865487E+00 ( 10.519eV) + 0.3617411E+00 ( 9.844eV) + 0.3610123E+00 ( 9.824eV) + 0.3388900E+00 ( 9.222eV) + 0.3303525E+00 ( 8.989eV) + 0.3190672E+00 ( 8.682eV) + 0.2994289E+00 ( 8.148eV) + 0.2989544E+00 ( 8.135eV) + 0.2842400E+00 ( 7.735eV) + 0.2790069E+00 ( 7.592eV) + 0.2541353E+00 ( 6.915eV) + 0.2292010E+00 ( 6.237eV) + 0.2081891E+00 ( 5.665eV) + 0.2030680E+00 ( 5.526eV) + 0.1904372E+00 ( 5.182eV) + 0.1749716E+00 ( 4.761eV) + 0.1609049E+00 ( 4.378eV) + 0.1384244E+00 ( 3.767eV) + -0.7163382E-01 ( -1.949eV) + -0.7567737E-01 ( -2.059eV) + -0.1268251E+00 ( -3.451eV) + -0.1490193E+00 ( -4.055eV) + -0.1490203E+00 ( -4.055eV) + -0.1738423E+00 ( -4.731eV) + -0.1791464E+00 ( -4.875eV) + -0.2461166E+00 ( -6.697eV) + -0.2505753E+00 ( -6.819eV) + -0.2802424E+00 ( -7.626eV) + -0.3023643E+00 ( -8.228eV) + -0.4057470E+00 ( -11.041eV) + + Total PSPW energy : -0.2088851072E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306632E+01 + main loop : 0.153544E+02 + epilogue : 0.367820E-01 + total : 0.184575E+02 + cputime/step: 0.159942E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116114E+00 0.120952E-02 + dot products : 0.310884E+01 0.323837E-01 + geodesic : 0.273593E+01 0.284993E-01 + ffm_dgemm : 0.495558E+00 0.516207E-02 + fmf_dgemm : 0.209994E+01 0.218743E-01 + m_diagonalize : 0.486419E-01 0.506687E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338330E+00 0.352427E-02 + local pseudopotentials : 0.606060E-03 0.631313E-05 + non-local pseudopotentials : 0.412295E+01 0.429474E-01 + hartree potentials : 0.143025E-01 0.148984E-03 + ion-ion interaction : 0.147481E+01 0.153626E-01 + structure factors : 0.128523E+00 0.133878E-02 + phase factors : 0.739098E-04 0.769893E-06 + masking and packing : 0.436451E+00 0.454637E-02 + queue fft : 0.441982E+01 0.460397E-01 + queue fft (serial) : 0.237038E+01 0.246915E-01 + queue fft (message passing): 0.167677E+01 0.174663E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:12:21 2011 <<< + Line search: + step= 0.42 grad=-2.2D-02 hess= 1.4D-01 energy= -208.885107 mode=bracket + new step= 0.08 predicted energy= -208.901364 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:12:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.284 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.613 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.074 gamma= 92.861 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62473541 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:12:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954137E+03 -0.49676E-04 0.69495E-02 + 20 -0.2088955089E+03 -0.78959E-06 0.30966E-05 + 30 -0.2088955105E+03 -0.19076E-07 0.58179E-07 + 40 -0.2088955106E+03 -0.69724E-09 0.81575E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:12:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088955106E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262599338E+02 ( 0.47137E+00/electron) + hartree energy : 0.4598564550E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5261156016E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009620078E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1484062020E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1455038801E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4209909965E+01 ( -0.87706E-01/electron) + V_Coul (planewave) : 0.9197129100E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803770955E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8475401090E+00 + + orbital energies: + 0.6146392E+00 ( 16.725eV) + 0.5956286E+00 ( 16.208eV) + 0.5782848E+00 ( 15.736eV) + 0.5675925E+00 ( 15.445eV) + 0.5568000E+00 ( 15.151eV) + 0.5360375E+00 ( 14.586eV) + 0.5251724E+00 ( 14.291eV) + 0.5211889E+00 ( 14.182eV) + 0.4957361E+00 ( 13.490eV) + 0.4880949E+00 ( 13.282eV) + 0.4726442E+00 ( 12.861eV) + 0.4577017E+00 ( 12.455eV) + 0.4538730E+00 ( 12.351eV) + 0.4344578E+00 ( 11.822eV) + 0.4291292E+00 ( 11.677eV) + 0.4163059E+00 ( 11.328eV) + 0.4110960E+00 ( 11.187eV) + 0.3999969E+00 ( 10.885eV) + 0.3843933E+00 ( 10.460eV) + 0.3594040E+00 ( 9.780eV) + 0.3576282E+00 ( 9.732eV) + 0.3378750E+00 ( 9.194eV) + 0.3283366E+00 ( 8.935eV) + 0.3166894E+00 ( 8.618eV) + 0.2978207E+00 ( 8.104eV) + 0.2976826E+00 ( 8.100eV) + 0.2834215E+00 ( 7.712eV) + 0.2782662E+00 ( 7.572eV) + 0.2529016E+00 ( 6.882eV) + 0.2274247E+00 ( 6.189eV) + 0.2058549E+00 ( 5.602eV) + 0.2022418E+00 ( 5.503eV) + 0.1886898E+00 ( 5.135eV) + 0.1731371E+00 ( 4.711eV) + 0.1591744E+00 ( 4.331eV) + 0.1362345E+00 ( 3.707eV) + -0.7294951E-01 ( -1.985eV) + -0.7743220E-01 ( -2.107eV) + -0.1288515E+00 ( -3.506eV) + -0.1510293E+00 ( -4.110eV) + -0.1517353E+00 ( -4.129eV) + -0.1757488E+00 ( -4.782eV) + -0.1815390E+00 ( -4.940eV) + -0.2467446E+00 ( -6.714eV) + -0.2514930E+00 ( -6.844eV) + -0.2811687E+00 ( -7.651eV) + -0.3034456E+00 ( -8.257eV) + -0.4064218E+00 ( -11.059eV) + + Total PSPW energy : -0.2088955106E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304589E+01 + main loop : 0.139785E+02 + epilogue : 0.384512E-01 + total : 0.170629E+02 + cputime/step: 0.160673E+00 ( 87 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.105704E+00 0.121499E-02 + dot products : 0.286230E+01 0.329000E-01 + geodesic : 0.266190E+01 0.305966E-01 + ffm_dgemm : 0.466645E+00 0.536373E-02 + fmf_dgemm : 0.202953E+01 0.233279E-01 + m_diagonalize : 0.448070E-01 0.515022E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.306813E+00 0.352658E-02 + local pseudopotentials : 0.592947E-03 0.681548E-05 + non-local pseudopotentials : 0.369164E+01 0.424326E-01 + hartree potentials : 0.139809E-01 0.160700E-03 + ion-ion interaction : 0.118139E+01 0.135792E-01 + structure factors : 0.104656E+00 0.120294E-02 + phase factors : 0.650883E-04 0.748141E-06 + masking and packing : 0.404295E+00 0.464707E-02 + queue fft : 0.402125E+01 0.462212E-01 + queue fft (serial) : 0.215270E+01 0.247436E-01 + queue fft (message passing): 0.153066E+01 0.175938E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:12:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:12:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995859320222 48.00000000000000 4.1406797784304672E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.104 gamma= 92.788 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494272 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:12:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991401E+03 -0.20044E-05 0.21043E-03 + 20 -0.2088991439E+03 -0.29264E-07 0.13561E-06 + 30 -0.2088991440E+03 -0.65616E-09 0.22067E-08 + 40 -0.2088991440E+03 -0.54814E-09 0.27246E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:12:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991440E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259499057E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596385630E+02 ( 0.95758E+00/electron) + exc-corr energy : -0.5260614165E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009547184E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483861438E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454769635E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211320465E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9192771261E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803058181E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477284334E+00 + + orbital energies: + 0.6142905E+00 ( 16.716eV) + 0.5950367E+00 ( 16.192eV) + 0.5782607E+00 ( 15.735eV) + 0.5674818E+00 ( 15.442eV) + 0.5564509E+00 ( 15.142eV) + 0.5359655E+00 ( 14.584eV) + 0.5245743E+00 ( 14.275eV) + 0.5207638E+00 ( 14.171eV) + 0.4952660E+00 ( 13.477eV) + 0.4877025E+00 ( 13.271eV) + 0.4717565E+00 ( 12.837eV) + 0.4570869E+00 ( 12.438eV) + 0.4537083E+00 ( 12.346eV) + 0.4338759E+00 ( 11.806eV) + 0.4290394E+00 ( 11.675eV) + 0.4158204E+00 ( 11.315eV) + 0.4109065E+00 ( 11.181eV) + 0.3994476E+00 ( 10.870eV) + 0.3840531E+00 ( 10.451eV) + 0.3589836E+00 ( 9.769eV) + 0.3570114E+00 ( 9.715eV) + 0.3376120E+00 ( 9.187eV) + 0.3279136E+00 ( 8.923eV) + 0.3162529E+00 ( 8.606eV) + 0.2976075E+00 ( 8.098eV) + 0.2974491E+00 ( 8.094eV) + 0.2833099E+00 ( 7.709eV) + 0.2781841E+00 ( 7.570eV) + 0.2527437E+00 ( 6.878eV) + 0.2270896E+00 ( 6.179eV) + 0.2055766E+00 ( 5.594eV) + 0.2020830E+00 ( 5.499eV) + 0.1883804E+00 ( 5.126eV) + 0.1727293E+00 ( 4.700eV) + 0.1588767E+00 ( 4.323eV) + 0.1358396E+00 ( 3.696eV) + -0.7314962E-01 ( -1.991eV) + -0.7768440E-01 ( -2.114eV) + -0.1291922E+00 ( -3.516eV) + -0.1513657E+00 ( -4.119eV) + -0.1521795E+00 ( -4.141eV) + -0.1760814E+00 ( -4.791eV) + -0.1819508E+00 ( -4.951eV) + -0.2468772E+00 ( -6.718eV) + -0.2516572E+00 ( -6.848eV) + -0.2813090E+00 ( -7.655eV) + -0.3036387E+00 ( -8.262eV) + -0.4065497E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991440E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308272E+01 + main loop : 0.117203E+02 + epilogue : 0.375440E-01 + total : 0.148405E+02 + cputime/step: 0.160552E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.898192E-01 0.123040E-02 + dot products : 0.238636E+01 0.326898E-01 + geodesic : 0.202152E+01 0.276920E-01 + ffm_dgemm : 0.382293E+00 0.523689E-02 + fmf_dgemm : 0.158825E+01 0.217569E-01 + m_diagonalize : 0.372357E-01 0.510079E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258861E+00 0.354604E-02 + local pseudopotentials : 0.594139E-03 0.813889E-05 + non-local pseudopotentials : 0.313385E+01 0.429295E-01 + hartree potentials : 0.110343E-01 0.151154E-03 + ion-ion interaction : 0.118566E+01 0.162420E-01 + structure factors : 0.984492E-01 0.134862E-02 + phase factors : 0.669956E-04 0.917748E-06 + masking and packing : 0.328406E+00 0.449872E-02 + queue fft : 0.336282E+01 0.460661E-01 + queue fft (serial) : 0.180864E+01 0.247759E-01 + queue fft (message passing): 0.127079E+01 0.174081E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:12:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:12:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995901324266 48.00000000000000 4.0986757340988333E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.271 0.840 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.956 c= 10.043 + alpha= 89.709 beta= 90.124 gamma= 92.740 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62508172 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:12:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089000704E+03 -0.11276E-05 0.11073E-03 + 20 -0.2089000725E+03 -0.14816E-07 0.68961E-07 + 30 -0.2089000725E+03 -0.94759E-09 0.85005E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089000725E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257336050E+02 ( 0.47028E+00/electron) + hartree energy : 0.4594690545E+02 ( 0.95723E+00/electron) + exc-corr energy : -0.5260220032E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009496986E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483677517E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454542918E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4208539004E+01 ( -0.87678E-01/electron) + V_Coul (planewave) : 0.9189381089E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6802537130E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478553443E+00 + + orbital energies: + 0.6140849E+00 ( 16.710eV) + 0.5945582E+00 ( 16.179eV) + 0.5784216E+00 ( 15.740eV) + 0.5674869E+00 ( 15.442eV) + 0.5560748E+00 ( 15.132eV) + 0.5354846E+00 ( 14.571eV) + 0.5241741E+00 ( 14.264eV) + 0.5204483E+00 ( 14.162eV) + 0.4950676E+00 ( 13.472eV) + 0.4876220E+00 ( 13.269eV) + 0.4714587E+00 ( 12.829eV) + 0.4567711E+00 ( 12.429eV) + 0.4536599E+00 ( 12.345eV) + 0.4335279E+00 ( 11.797eV) + 0.4291056E+00 ( 11.677eV) + 0.4153850E+00 ( 11.303eV) + 0.4106600E+00 ( 11.175eV) + 0.3992035E+00 ( 10.863eV) + 0.3838027E+00 ( 10.444eV) + 0.3586948E+00 ( 9.761eV) + 0.3565872E+00 ( 9.703eV) + 0.3374459E+00 ( 9.182eV) + 0.3277338E+00 ( 8.918eV) + 0.3158442E+00 ( 8.595eV) + 0.2972988E+00 ( 8.090eV) + 0.2972312E+00 ( 8.088eV) + 0.2831008E+00 ( 7.704eV) + 0.2781797E+00 ( 7.570eV) + 0.2526661E+00 ( 6.875eV) + 0.2270430E+00 ( 6.178eV) + 0.2053813E+00 ( 5.589eV) + 0.2019083E+00 ( 5.494eV) + 0.1880797E+00 ( 5.118eV) + 0.1724772E+00 ( 4.693eV) + 0.1585215E+00 ( 4.314eV) + 0.1354857E+00 ( 3.687eV) + -0.7331792E-01 ( -1.995eV) + -0.7787592E-01 ( -2.119eV) + -0.1294153E+00 ( -3.522eV) + -0.1516141E+00 ( -4.126eV) + -0.1525048E+00 ( -4.150eV) + -0.1763366E+00 ( -4.798eV) + -0.1822525E+00 ( -4.959eV) + -0.2469893E+00 ( -6.721eV) + -0.2517809E+00 ( -6.851eV) + -0.2814315E+00 ( -7.658eV) + -0.3038016E+00 ( -8.267eV) + -0.4066761E+00 ( -11.066eV) + + Total PSPW energy : -0.2089000725E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306233E+01 + main loop : 0.981436E+01 + epilogue : 0.377660E-01 + total : 0.129145E+02 + cputime/step: 0.158296E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.764544E-01 0.123314E-02 + dot products : 0.202829E+01 0.327143E-01 + geodesic : 0.170187E+01 0.274494E-01 + ffm_dgemm : 0.329234E+00 0.531023E-02 + fmf_dgemm : 0.136536E+01 0.220219E-01 + m_diagonalize : 0.320537E-01 0.516995E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218747E+00 0.352818E-02 + local pseudopotentials : 0.592947E-03 0.956366E-05 + non-local pseudopotentials : 0.265256E+01 0.427832E-01 + hartree potentials : 0.956702E-02 0.154307E-03 + ion-ion interaction : 0.885570E+00 0.142834E-01 + structure factors : 0.784185E-01 0.126481E-02 + phase factors : 0.689030E-04 0.111134E-05 + masking and packing : 0.281555E+00 0.454121E-02 + queue fft : 0.284898E+01 0.459513E-01 + queue fft (serial) : 0.153138E+01 0.246997E-01 + queue fft (message passing): 0.107672E+01 0.173665E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995430884285 48.00000000000001 4.5691157147587091E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.104 gamma= 92.788 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494272 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:13:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991456E+03 -0.11105E-05 0.10774E-03 + 20 -0.2088991477E+03 -0.14342E-07 0.68559E-07 + 30 -0.2088991477E+03 -0.88268E-09 0.78644E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991477E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259513623E+02 ( 0.47073E+00/electron) + hartree energy : 0.4596234434E+02 ( 0.95755E+00/electron) + exc-corr energy : -0.5260607895E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009563547E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483858205E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454736760E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4211202942E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9192468867E+02 ( 0.19151E+01/electron) + V_xc. (planewave) : -0.6803049400E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477271201E+00 + + orbital energies: + 0.6142907E+00 ( 16.716eV) + 0.5950312E+00 ( 16.192eV) + 0.5782671E+00 ( 15.736eV) + 0.5674824E+00 ( 15.442eV) + 0.5564445E+00 ( 15.142eV) + 0.5359688E+00 ( 14.585eV) + 0.5245763E+00 ( 14.275eV) + 0.5207740E+00 ( 14.171eV) + 0.4952605E+00 ( 13.477eV) + 0.4877081E+00 ( 13.271eV) + 0.4717553E+00 ( 12.837eV) + 0.4570802E+00 ( 12.438eV) + 0.4537023E+00 ( 12.346eV) + 0.4338821E+00 ( 11.807eV) + 0.4290403E+00 ( 11.675eV) + 0.4158167E+00 ( 11.315eV) + 0.4109041E+00 ( 11.181eV) + 0.3994482E+00 ( 10.870eV) + 0.3840525E+00 ( 10.451eV) + 0.3589788E+00 ( 9.768eV) + 0.3570037E+00 ( 9.715eV) + 0.3376170E+00 ( 9.187eV) + 0.3279176E+00 ( 8.923eV) + 0.3162546E+00 ( 8.606eV) + 0.2976083E+00 ( 8.098eV) + 0.2974449E+00 ( 8.094eV) + 0.2833200E+00 ( 7.710eV) + 0.2782021E+00 ( 7.570eV) + 0.2527438E+00 ( 6.878eV) + 0.2270943E+00 ( 6.180eV) + 0.2055724E+00 ( 5.594eV) + 0.2020852E+00 ( 5.499eV) + 0.1883773E+00 ( 5.126eV) + 0.1727488E+00 ( 4.701eV) + 0.1588755E+00 ( 4.323eV) + 0.1358321E+00 ( 3.696eV) + -0.7314762E-01 ( -1.990eV) + -0.7768073E-01 ( -2.114eV) + -0.1291969E+00 ( -3.516eV) + -0.1513666E+00 ( -4.119eV) + -0.1521770E+00 ( -4.141eV) + -0.1760726E+00 ( -4.791eV) + -0.1819418E+00 ( -4.951eV) + -0.2468769E+00 ( -6.718eV) + -0.2516564E+00 ( -6.848eV) + -0.2813066E+00 ( -7.655eV) + -0.3036272E+00 ( -8.262eV) + -0.4065431E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991477E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306554E+01 + main loop : 0.932503E+01 + epilogue : 0.392530E-01 + total : 0.124298E+02 + cputime/step: 0.152869E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.755255E-01 0.123812E-02 + dot products : 0.180415E+01 0.295762E-01 + geodesic : 0.161939E+01 0.265473E-01 + ffm_dgemm : 0.328710E+00 0.538869E-02 + fmf_dgemm : 0.133587E+01 0.218995E-01 + m_diagonalize : 0.321443E-01 0.526956E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215434E+00 0.353170E-02 + local pseudopotentials : 0.602961E-03 0.988460E-05 + non-local pseudopotentials : 0.240538E+01 0.394324E-01 + hartree potentials : 0.914693E-02 0.149950E-03 + ion-ion interaction : 0.884985E+00 0.145080E-01 + structure factors : 0.737333E-01 0.120874E-02 + phase factors : 0.519753E-04 0.852053E-06 + masking and packing : 0.282015E+00 0.462320E-02 + queue fft : 0.276501E+01 0.453281E-01 + queue fft (serial) : 0.150890E+01 0.247361E-01 + queue fft (message passing): 0.103069E+01 0.168966E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:19 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.104 gamma= 92.788 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494272 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:13:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991547E+03 -0.59059E-08 0.11640E-05 + 20 -0.2088991547E+03 -0.62084E-09 0.17328E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991547E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259541176E+02 ( 0.47074E+00/electron) + hartree energy : 0.4595930341E+02 ( 0.95749E+00/electron) + exc-corr energy : -0.5260594700E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009596264E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483851441E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454670737E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4210955252E+01 ( -0.87728E-01/electron) + V_Coul (planewave) : 0.9191860682E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803031028E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477245691E+00 + + orbital energies: + 0.6142906E+00 ( 16.716eV) + 0.5950198E+00 ( 16.191eV) + 0.5782793E+00 ( 15.736eV) + 0.5674827E+00 ( 15.442eV) + 0.5564314E+00 ( 15.141eV) + 0.5359753E+00 ( 14.585eV) + 0.5245799E+00 ( 14.275eV) + 0.5207942E+00 ( 14.172eV) + 0.4952492E+00 ( 13.477eV) + 0.4877185E+00 ( 13.272eV) + 0.4717525E+00 ( 12.837eV) + 0.4570662E+00 ( 12.438eV) + 0.4536905E+00 ( 12.346eV) + 0.4338944E+00 ( 11.807eV) + 0.4290420E+00 ( 11.675eV) + 0.4158097E+00 ( 11.315eV) + 0.4108993E+00 ( 11.181eV) + 0.3994497E+00 ( 10.870eV) + 0.3840511E+00 ( 10.451eV) + 0.3589689E+00 ( 9.768eV) + 0.3569881E+00 ( 9.714eV) + 0.3376264E+00 ( 9.187eV) + 0.3279254E+00 ( 8.923eV) + 0.3162582E+00 ( 8.606eV) + 0.2976102E+00 ( 8.098eV) + 0.2974364E+00 ( 8.094eV) + 0.2833397E+00 ( 7.710eV) + 0.2782383E+00 ( 7.571eV) + 0.2527439E+00 ( 6.878eV) + 0.2271038E+00 ( 6.180eV) + 0.2055639E+00 ( 5.594eV) + 0.2020898E+00 ( 5.499eV) + 0.1883707E+00 ( 5.126eV) + 0.1727877E+00 ( 4.702eV) + 0.1588726E+00 ( 4.323eV) + 0.1358171E+00 ( 3.696eV) + -0.7314419E-01 ( -1.990eV) + -0.7767380E-01 ( -2.114eV) + -0.1292066E+00 ( -3.516eV) + -0.1513678E+00 ( -4.119eV) + -0.1521711E+00 ( -4.141eV) + -0.1760557E+00 ( -4.791eV) + -0.1819241E+00 ( -4.950eV) + -0.2468766E+00 ( -6.718eV) + -0.2516556E+00 ( -6.848eV) + -0.2813016E+00 ( -7.655eV) + -0.3036039E+00 ( -8.262eV) + -0.4065304E+00 ( -11.062eV) + + Total PSPW energy : -0.2088991547E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222492E+00 + main loop : 0.571535E+01 + epilogue : 0.370071E-01 + total : 0.597485E+01 + cputime/step: 0.163296E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.441127E-01 0.126036E-02 + dot products : 0.116371E+01 0.332488E-01 + geodesic : 0.995209E+00 0.284345E-01 + ffm_dgemm : 0.182821E+00 0.522344E-02 + fmf_dgemm : 0.753116E+00 0.215176E-01 + m_diagonalize : 0.178239E-01 0.509255E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123360E+00 0.352458E-02 + local pseudopotentials : 0.586987E-03 0.167710E-04 + non-local pseudopotentials : 0.150993E+01 0.431409E-01 + hartree potentials : 0.529456E-02 0.151273E-03 + ion-ion interaction : 0.589767E+00 0.168505E-01 + structure factors : 0.481803E-01 0.137658E-02 + phase factors : 0.650883E-04 0.185966E-05 + masking and packing : 0.163697E+00 0.467706E-02 + queue fft : 0.160605E+01 0.458871E-01 + queue fft (serial) : 0.862253E+00 0.246358E-01 + queue fft (message passing): 0.606798E+00 0.173371E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:25 2011 <<< +warning: line search wanted E= -208.901364 found E= -208.895511 Giving up search, set alpha= 0.01 + + -------- + Step 180 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06191730 5.24427286 3.33433531 + 2 Si 14.0000 4.11574453 5.44097957 7.50685095 + 3 Si 14.0000 1.09406284 9.73265751 4.37975963 + 4 Si 14.0000 4.08359899 0.95259491 6.46142663 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79896908 7.61472959 8.96579720 + 7 Mg 12.0000 4.37869275 3.07052284 1.87538906 + 8 O 8.0000 1.00106736 8.18791178 1.87129249 + 9 O 8.0000 4.17659447 2.49734065 8.96989378 + 10 O 8.0000 3.57235415 6.66370985 4.34196337 + 11 O 8.0000 1.60530768 4.02154257 6.49922289 + 12 O 8.0000 1.60400385 4.40286379 0.47193455 + 13 O 8.0000 3.57365797 6.28238864 10.36925171 + 14 O 8.0000 1.72008393 1.35427523 2.72249235 + 15 O 8.0000 3.45757790 9.33097720 8.11869391 + 16 O 8.0000 4.51111497 10.30299494 3.95642816 + 17 O 8.0000 0.66654685 0.38225749 6.88475811 + 18 O 8.0000 -0.01989323 7.30344179 5.85538821 + 19 O 8.0000 5.19755506 3.38181063 4.98579805 + 20 H 1.0000 4.44414121 7.11716036 2.64254734 + 21 H 1.0000 0.73352061 3.56809207 8.19863893 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.275 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.109 gamma= 92.776 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.275 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.109 gamma= 92.776 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497741 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:13:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089065567E+03 -0.20327E-06 0.18061E-04 + 20 -0.2089065571E+03 -0.23152E-08 0.11222E-07 + 30 -0.2089065571E+03 -0.96912E-09 0.26336E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089065571E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258829742E+02 ( 0.47059E+00/electron) + hartree energy : 0.4596597302E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260656080E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009534755E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483988107E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454913570E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4219947584E+01 ( -0.87916E-01/electron) + V_Coul (planewave) : 0.9193194604E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803115479E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477865334E+00 + + orbital energies: + 0.6141870E+00 ( 16.713eV) + 0.5948803E+00 ( 16.188eV) + 0.5783332E+00 ( 15.737eV) + 0.5674316E+00 ( 15.441eV) + 0.5562477E+00 ( 15.136eV) + 0.5354991E+00 ( 14.572eV) + 0.5243495E+00 ( 14.268eV) + 0.5206347E+00 ( 14.167eV) + 0.4951605E+00 ( 13.474eV) + 0.4877640E+00 ( 13.273eV) + 0.4717374E+00 ( 12.837eV) + 0.4570106E+00 ( 12.436eV) + 0.4536505E+00 ( 12.345eV) + 0.4337404E+00 ( 11.803eV) + 0.4291342E+00 ( 11.677eV) + 0.4156586E+00 ( 11.311eV) + 0.4107936E+00 ( 11.178eV) + 0.3994046E+00 ( 10.868eV) + 0.3840026E+00 ( 10.449eV) + 0.3588793E+00 ( 9.766eV) + 0.3568987E+00 ( 9.712eV) + 0.3375020E+00 ( 9.184eV) + 0.3278881E+00 ( 8.922eV) + 0.3160921E+00 ( 8.601eV) + 0.2973810E+00 ( 8.092eV) + 0.2973612E+00 ( 8.092eV) + 0.2832023E+00 ( 7.706eV) + 0.2782285E+00 ( 7.571eV) + 0.2527782E+00 ( 6.879eV) + 0.2270315E+00 ( 6.178eV) + 0.2055314E+00 ( 5.593eV) + 0.2019799E+00 ( 5.496eV) + 0.1882556E+00 ( 5.123eV) + 0.1726667E+00 ( 4.699eV) + 0.1587443E+00 ( 4.320eV) + 0.1357124E+00 ( 3.693eV) + -0.7312789E-01 ( -1.990eV) + -0.7766291E-01 ( -2.113eV) + -0.1291930E+00 ( -3.516eV) + -0.1513617E+00 ( -4.119eV) + -0.1521915E+00 ( -4.141eV) + -0.1761129E+00 ( -4.792eV) + -0.1819893E+00 ( -4.952eV) + -0.2468442E+00 ( -6.717eV) + -0.2516229E+00 ( -6.847eV) + -0.2812926E+00 ( -7.654eV) + -0.3036513E+00 ( -8.263eV) + -0.4065542E+00 ( -11.063eV) + + Total PSPW energy : -0.2089065571E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00095 -0.00524 0.00995 ) + 2 Si ( -0.00095 0.00524 -0.00995 ) + 3 Si ( 0.00226 0.00560 -0.00562 ) + 4 Si ( -0.00226 -0.00560 0.00562 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01073 0.00289 -0.00032 ) + 7 Mg ( 0.01073 -0.00289 0.00032 ) + 8 O ( 0.01682 0.00248 0.00531 ) + 9 O ( -0.01682 -0.00248 -0.00531 ) + 10 O ( 0.00740 -0.00205 0.00237 ) + 11 O ( -0.00740 0.00205 -0.00237 ) + 12 O ( 0.00234 -0.02101 -0.00731 ) + 13 O ( -0.00234 0.02101 0.00731 ) + 14 O ( 0.00334 -0.00210 0.02139 ) + 15 O ( -0.00334 0.00210 -0.02139 ) + 16 O ( -0.04109 -0.02023 0.02478 ) + 17 O ( 0.04109 0.02023 -0.02478 ) + 18 O ( 0.00842 0.00334 -0.01674 ) + 19 O ( -0.00842 -0.00334 0.01674 ) + 20 H ( 0.00348 0.01090 -0.00534 ) + 21 H ( -0.00348 -0.01090 0.00534 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.990682E-01 + |F|/nion = 0.471753E-02 + max|Fatom|= 0.520745E-01 ( 2.678eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04723 0.03204 -0.03150 ) + ( 0.04685 0.02087 -0.02500 ) + ( -0.02645 -0.01975 0.07777 ) + =================================================== + |S| = 0.12101E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04149 + dE/db = 0.02056 + dE/dc = 0.08118 + dE/dalpha = 0.26042 + dE/dbeta = 0.21484 + dE/dgamma = -0.32173 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304717E+01 + main loop : 0.127011E+02 + epilogue : 0.371690E-01 + total : 0.157855E+02 + cputime/step: 0.254022E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.888140E-01 0.177628E-02 + dot products : 0.186568E+01 0.373137E-01 + geodesic : 0.140088E+01 0.280176E-01 + ffm_dgemm : 0.265853E+00 0.531707E-02 + fmf_dgemm : 0.106697E+01 0.213394E-01 + m_diagonalize : 0.259349E-01 0.518699E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176243E+00 0.352485E-02 + local pseudopotentials : 0.438046E-02 0.876093E-04 + non-local pseudopotentials : 0.245951E+01 0.491902E-01 + hartree potentials : 0.783300E-02 0.156660E-03 + ion-ion interaction : 0.182950E+01 0.365899E-01 + structure factors : 0.858572E-01 0.171714E-02 + phase factors : 0.691414E-04 0.138283E-05 + masking and packing : 0.244781E+00 0.489562E-02 + queue fft : 0.227885E+01 0.455770E-01 + queue fft (serial) : 0.123655E+01 0.247311E-01 + queue fft (message passing): 0.847501E+00 0.169500E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 180 -208.90655710 -6.1D-03 0.29999 0.10608 0.00018 0.00135 14724.9 + ok ok + + Forcing step in negative mode 1 eval=-7.4D+03 grad=-4.3D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-9.1D-01 grad=-2.3D-02 step= 2.5D-02 + Restricting overall step due to large component. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958916369412 48.00000000000000 4.1083630588190090E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.522 -0.339 0.854 > + a2=< -0.084 10.949 0.043 > + a3=< -1.287 0.013 9.959 > + reciprocal: b1=< 0.948 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.586 b= 10.949 c= 10.042 + alpha= 89.646 beta= 89.911 gamma= 93.354 + omega= 722.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62273113 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:13:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088863825E+03 -0.91092E-04 0.16217E-01 + 20 -0.2088865547E+03 -0.12633E-05 0.50060E-05 + 30 -0.2088865571E+03 -0.25760E-07 0.70548E-07 + 40 -0.2088865572E+03 -0.45476E-09 0.13986E-08 + 50 -0.2088865572E+03 -0.30475E-09 0.14074E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088865572E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2288883498E+02 ( 0.47685E+00/electron) + hartree energy : 0.4629227860E+02 ( 0.96442E+00/electron) + exc-corr energy : -0.5266461839E+02 ( -0.10972E+01/electron) + ion-ion energy : -0.2009263581E+03 ( -0.95679E+01/ion) + + kinetic (planewave) : 0.1486529916E+03 ( 0.30969E+01/electron) + V_local (planewave) : -0.1460114315E+03 ( -0.30419E+01/electron) + V_nl (planewave) : -0.4229419315E+01 ( -0.88113E-01/electron) + V_Coul (planewave) : 0.9258455721E+02 ( 0.19288E+01/electron) + V_xc. (planewave) : -0.6810786294E+02 ( -0.14189E+01/electron) + Virial Coefficient : -0.8460250632E+00 + + orbital energies: + 0.6189764E+00 ( 16.843eV) + 0.5975904E+00 ( 16.261eV) + 0.5800382E+00 ( 15.784eV) + 0.5690440E+00 ( 15.485eV) + 0.5600975E+00 ( 15.241eV) + 0.5361499E+00 ( 14.589eV) + 0.5294976E+00 ( 14.408eV) + 0.5247980E+00 ( 14.281eV) + 0.4998042E+00 ( 13.600eV) + 0.4915265E+00 ( 13.375eV) + 0.4794700E+00 ( 13.047eV) + 0.4602016E+00 ( 12.523eV) + 0.4552642E+00 ( 12.388eV) + 0.4402680E+00 ( 11.980eV) + 0.4302576E+00 ( 11.708eV) + 0.4196196E+00 ( 11.419eV) + 0.4132577E+00 ( 11.245eV) + 0.4038771E+00 ( 10.990eV) + 0.3869567E+00 ( 10.530eV) + 0.3638734E+00 ( 9.902eV) + 0.3609629E+00 ( 9.822eV) + 0.3397844E+00 ( 9.246eV) + 0.3310190E+00 ( 9.008eV) + 0.3198028E+00 ( 8.702eV) + 0.3001318E+00 ( 8.167eV) + 0.2996552E+00 ( 8.154eV) + 0.2845399E+00 ( 7.743eV) + 0.2807515E+00 ( 7.640eV) + 0.2554884E+00 ( 6.952eV) + 0.2304120E+00 ( 6.270eV) + 0.2094436E+00 ( 5.699eV) + 0.2034303E+00 ( 5.536eV) + 0.1913774E+00 ( 5.208eV) + 0.1772223E+00 ( 4.823eV) + 0.1601959E+00 ( 4.359eV) + 0.1403684E+00 ( 3.820eV) + -0.7183203E-01 ( -1.955eV) + -0.7427075E-01 ( -2.021eV) + -0.1272161E+00 ( -3.462eV) + -0.1478570E+00 ( -4.023eV) + -0.1484212E+00 ( -4.039eV) + -0.1727617E+00 ( -4.701eV) + -0.1769230E+00 ( -4.814eV) + -0.2461309E+00 ( -6.698eV) + -0.2489850E+00 ( -6.775eV) + -0.2802254E+00 ( -7.625eV) + -0.3006865E+00 ( -8.182eV) + -0.4054273E+00 ( -11.032eV) + + Total PSPW energy : -0.2088865572E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306408E+01 + main loop : 0.147173E+02 + epilogue : 0.379720E-01 + total : 0.178194E+02 + cputime/step: 0.156567E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113234E+00 0.120461E-02 + dot products : 0.290410E+01 0.308947E-01 + geodesic : 0.267110E+01 0.284160E-01 + ffm_dgemm : 0.490274E+00 0.521568E-02 + fmf_dgemm : 0.204890E+01 0.217968E-01 + m_diagonalize : 0.478566E-01 0.509112E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331449E+00 0.352605E-02 + local pseudopotentials : 0.620127E-03 0.659709E-05 + non-local pseudopotentials : 0.384452E+01 0.408991E-01 + hartree potentials : 0.138268E-01 0.147094E-03 + ion-ion interaction : 0.147420E+01 0.156830E-01 + structure factors : 0.119794E+00 0.127440E-02 + phase factors : 0.669956E-04 0.712719E-06 + masking and packing : 0.419253E+00 0.446014E-02 + queue fft : 0.424796E+01 0.451911E-01 + queue fft (serial) : 0.231702E+01 0.246492E-01 + queue fft (message passing): 0.158310E+01 0.168415E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:58 2011 <<< + Line search: + step= 0.46 grad=-2.5D-02 hess= 1.5D-01 energy= -208.886557 mode=bracket + new step= 0.08 predicted energy= -208.907630 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.287 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.611 b= 10.954 c= 10.043 + alpha= 89.694 beta= 90.073 gamma= 92.882 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62455847 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:14:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088959488E+03 -0.62475E-04 0.10823E-01 + 20 -0.2088960664E+03 -0.90464E-06 0.32943E-05 + 30 -0.2088960681E+03 -0.18831E-07 0.50887E-07 + 40 -0.2088960681E+03 -0.76491E-09 0.94571E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:14:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088960681E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2264521851E+02 ( 0.47178E+00/electron) + hartree energy : 0.4601824245E+02 ( 0.95871E+00/electron) + exc-corr energy : -0.5261583494E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009506093E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1484291662E+03 ( 0.30923E+01/electron) + V_local (planewave) : -0.1455633422E+03 ( -0.30326E+01/electron) + V_nl (planewave) : -0.4213690339E+01 ( -0.87785E-01/electron) + V_Coul (planewave) : 0.9203648489E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6804340006E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8474341729E+00 + + orbital energies: + 0.6150126E+00 ( 16.735eV) + 0.5953944E+00 ( 16.202eV) + 0.5784813E+00 ( 15.741eV) + 0.5676294E+00 ( 15.446eV) + 0.5570173E+00 ( 15.157eV) + 0.5361746E+00 ( 14.590eV) + 0.5254717E+00 ( 14.299eV) + 0.5215519E+00 ( 14.192eV) + 0.4959895E+00 ( 13.497eV) + 0.4883234E+00 ( 13.288eV) + 0.4731615E+00 ( 12.875eV) + 0.4576617E+00 ( 12.454eV) + 0.4539860E+00 ( 12.354eV) + 0.4349271E+00 ( 11.835eV) + 0.4292899E+00 ( 11.682eV) + 0.4164763E+00 ( 11.333eV) + 0.4112849E+00 ( 11.192eV) + 0.4002493E+00 ( 10.891eV) + 0.3845196E+00 ( 10.463eV) + 0.3598317E+00 ( 9.792eV) + 0.3576890E+00 ( 9.733eV) + 0.3380888E+00 ( 9.200eV) + 0.3284844E+00 ( 8.939eV) + 0.3168813E+00 ( 8.623eV) + 0.2980558E+00 ( 8.111eV) + 0.2977591E+00 ( 8.103eV) + 0.2834966E+00 ( 7.714eV) + 0.2785998E+00 ( 7.581eV) + 0.2531689E+00 ( 6.889eV) + 0.2276841E+00 ( 6.196eV) + 0.2061317E+00 ( 5.609eV) + 0.2023206E+00 ( 5.505eV) + 0.1889022E+00 ( 5.140eV) + 0.1735631E+00 ( 4.723eV) + 0.1590850E+00 ( 4.329eV) + 0.1366576E+00 ( 3.719eV) + -0.7295175E-01 ( -1.985eV) + -0.7713802E-01 ( -2.099eV) + -0.1288839E+00 ( -3.507eV) + -0.1508712E+00 ( -4.105eV) + -0.1514611E+00 ( -4.121eV) + -0.1755077E+00 ( -4.776eV) + -0.1810772E+00 ( -4.927eV) + -0.2467222E+00 ( -6.714eV) + -0.2511840E+00 ( -6.835eV) + -0.2811446E+00 ( -7.650eV) + -0.3031066E+00 ( -8.248eV) + -0.4063447E+00 ( -11.057eV) + + Total PSPW energy : -0.2088960681E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305094E+01 + main loop : 0.138912E+02 + epilogue : 0.377738E-01 + total : 0.169799E+02 + cputime/step: 0.161526E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104546E+00 0.121565E-02 + dot products : 0.285050E+01 0.331453E-01 + geodesic : 0.264893E+01 0.308015E-01 + ffm_dgemm : 0.464407E+00 0.540008E-02 + fmf_dgemm : 0.202228E+01 0.235149E-01 + m_diagonalize : 0.448158E-01 0.521114E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303399E+00 0.352790E-02 + local pseudopotentials : 0.608921E-03 0.708048E-05 + non-local pseudopotentials : 0.367869E+01 0.427755E-01 + hartree potentials : 0.137882E-01 0.160328E-03 + ion-ion interaction : 0.118042E+01 0.137258E-01 + structure factors : 0.104803E+00 0.121863E-02 + phase factors : 0.660419E-04 0.767930E-06 + masking and packing : 0.396701E+00 0.461280E-02 + queue fft : 0.397880E+01 0.462651E-01 + queue fft (serial) : 0.212838E+01 0.247486E-01 + queue fft (message passing): 0.151584E+01 0.176260E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:14:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:14:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995860619590 48.00000000000000 4.1393804096401254E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.100 gamma= 92.803 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:14:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944185E+03 -0.20151E-05 0.30929E-03 + 20 -0.2088944223E+03 -0.28489E-07 0.11335E-06 + 30 -0.2088944224E+03 -0.57030E-09 0.17046E-08 + 40 -0.2088944224E+03 -0.38709E-09 0.24520E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:14:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944224E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260434401E+02 ( 0.47092E+00/electron) + hartree energy : 0.4597064794E+02 ( 0.95772E+00/electron) + exc-corr energy : -0.5260704251E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009528479E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483829074E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454827034E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4205383955E+01 ( -0.87612E-01/electron) + V_Coul (planewave) : 0.9194129589E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803177201E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476620765E+00 + + orbital energies: + 0.6143446E+00 ( 16.717eV) + 0.5949887E+00 ( 16.191eV) + 0.5782821E+00 ( 15.736eV) + 0.5675570E+00 ( 15.444eV) + 0.5565459E+00 ( 15.145eV) + 0.5362482E+00 ( 14.592eV) + 0.5248857E+00 ( 14.283eV) + 0.5209645E+00 ( 14.176eV) + 0.4954029E+00 ( 13.481eV) + 0.4877202E+00 ( 13.272eV) + 0.4720775E+00 ( 12.846eV) + 0.4572081E+00 ( 12.441eV) + 0.4537679E+00 ( 12.348eV) + 0.4341041E+00 ( 11.813eV) + 0.4290986E+00 ( 11.676eV) + 0.4159326E+00 ( 11.318eV) + 0.4109643E+00 ( 11.183eV) + 0.3995794E+00 ( 10.873eV) + 0.3841258E+00 ( 10.453eV) + 0.3592246E+00 ( 9.775eV) + 0.3571385E+00 ( 9.718eV) + 0.3378075E+00 ( 9.192eV) + 0.3279175E+00 ( 8.923eV) + 0.3163874E+00 ( 8.609eV) + 0.2977556E+00 ( 8.102eV) + 0.2974932E+00 ( 8.095eV) + 0.2833438E+00 ( 7.710eV) + 0.2782925E+00 ( 7.573eV) + 0.2527977E+00 ( 6.879eV) + 0.2272363E+00 ( 6.183eV) + 0.2056623E+00 ( 5.596eV) + 0.2021843E+00 ( 5.502eV) + 0.1884372E+00 ( 5.128eV) + 0.1729550E+00 ( 4.706eV) + 0.1588518E+00 ( 4.323eV) + 0.1359981E+00 ( 3.701eV) + -0.7314669E-01 ( -1.990eV) + -0.7760737E-01 ( -2.112eV) + -0.1291829E+00 ( -3.515eV) + -0.1513266E+00 ( -4.118eV) + -0.1521037E+00 ( -4.139eV) + -0.1760249E+00 ( -4.790eV) + -0.1818247E+00 ( -4.948eV) + -0.2468789E+00 ( -6.718eV) + -0.2515800E+00 ( -6.846eV) + -0.2813107E+00 ( -7.655eV) + -0.3035705E+00 ( -8.261eV) + -0.4065525E+00 ( -11.063eV) + + Total PSPW energy : -0.2088944224E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306576E+01 + main loop : 0.113806E+02 + epilogue : 0.374072E-01 + total : 0.144837E+02 + cputime/step: 0.158063E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.895107E-01 0.124320E-02 + dot products : 0.217770E+01 0.302458E-01 + geodesic : 0.198848E+01 0.276177E-01 + ffm_dgemm : 0.379684E+00 0.527339E-02 + fmf_dgemm : 0.161444E+01 0.224228E-01 + m_diagonalize : 0.371244E-01 0.515617E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255111E+00 0.354321E-02 + local pseudopotentials : 0.604153E-03 0.839101E-05 + non-local pseudopotentials : 0.295176E+01 0.409966E-01 + hartree potentials : 0.108328E-01 0.150455E-03 + ion-ion interaction : 0.118670E+01 0.164819E-01 + structure factors : 0.940216E-01 0.130585E-02 + phase factors : 0.588894E-04 0.817908E-06 + masking and packing : 0.341685E+00 0.474562E-02 + queue fft : 0.331197E+01 0.459995E-01 + queue fft (serial) : 0.179917E+01 0.249884E-01 + queue fft (message passing): 0.124445E+01 0.172841E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:14:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:14:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995892908438 48.00000000000003 4.1070915621332915E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.708 beta= 90.118 gamma= 92.750 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62508252 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:14:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089002179E+03 -0.16419E-05 0.16680E-03 + 20 -0.2089002209E+03 -0.20713E-07 0.89600E-07 + 30 -0.2089002210E+03 -0.37635E-09 0.11639E-08 + 40 -0.2089002210E+03 -0.36893E-09 0.16075E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:14:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089002210E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257488149E+02 ( 0.47031E+00/electron) + hartree energy : 0.4594429973E+02 ( 0.95717E+00/electron) + exc-corr energy : -0.5260247022E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009540439E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483689060E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454479666E+03 ( -0.30302E+01/electron) + V_nl (planewave) : -0.4208946019E+01 ( -0.87686E-01/electron) + V_Coul (planewave) : 0.9188859946E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6802571135E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478462765E+00 + + orbital energies: + 0.6140726E+00 ( 16.710eV) + 0.5947303E+00 ( 16.184eV) + 0.5783988E+00 ( 15.739eV) + 0.5675198E+00 ( 15.443eV) + 0.5561009E+00 ( 15.132eV) + 0.5354270E+00 ( 14.570eV) + 0.5241993E+00 ( 14.264eV) + 0.5204224E+00 ( 14.162eV) + 0.4951129E+00 ( 13.473eV) + 0.4876503E+00 ( 13.270eV) + 0.4714633E+00 ( 12.829eV) + 0.4568841E+00 ( 12.433eV) + 0.4536678E+00 ( 12.345eV) + 0.4335330E+00 ( 11.797eV) + 0.4290797E+00 ( 11.676eV) + 0.4154412E+00 ( 11.305eV) + 0.4106509E+00 ( 11.174eV) + 0.3992435E+00 ( 10.864eV) + 0.3838462E+00 ( 10.445eV) + 0.3586712E+00 ( 9.760eV) + 0.3566937E+00 ( 9.706eV) + 0.3374203E+00 ( 9.182eV) + 0.3277721E+00 ( 8.919eV) + 0.3158815E+00 ( 8.596eV) + 0.2973396E+00 ( 8.091eV) + 0.2972110E+00 ( 8.088eV) + 0.2831139E+00 ( 7.704eV) + 0.2781158E+00 ( 7.568eV) + 0.2526422E+00 ( 6.875eV) + 0.2270413E+00 ( 6.178eV) + 0.2053937E+00 ( 5.589eV) + 0.2019152E+00 ( 5.494eV) + 0.1880863E+00 ( 5.118eV) + 0.1724344E+00 ( 4.692eV) + 0.1586092E+00 ( 4.316eV) + 0.1354573E+00 ( 3.686eV) + -0.7326607E-01 ( -1.994eV) + -0.7788123E-01 ( -2.119eV) + -0.1293301E+00 ( -3.519eV) + -0.1515745E+00 ( -4.125eV) + -0.1524677E+00 ( -4.149eV) + -0.1763212E+00 ( -4.798eV) + -0.1822741E+00 ( -4.960eV) + -0.2469637E+00 ( -6.720eV) + -0.2518203E+00 ( -6.852eV) + -0.2813979E+00 ( -7.657eV) + -0.3038401E+00 ( -8.268eV) + -0.4066648E+00 ( -11.066eV) + + Total PSPW energy : -0.2089002210E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308039E+01 + main loop : 0.114404E+02 + epilogue : 0.373251E-01 + total : 0.145582E+02 + cputime/step: 0.158895E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.891907E-01 0.123876E-02 + dot products : 0.228585E+01 0.317479E-01 + geodesic : 0.198144E+01 0.275200E-01 + ffm_dgemm : 0.377355E+00 0.524104E-02 + fmf_dgemm : 0.156523E+01 0.217393E-01 + m_diagonalize : 0.367053E-01 0.509795E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254179E+00 0.353026E-02 + local pseudopotentials : 0.633955E-03 0.880493E-05 + non-local pseudopotentials : 0.301853E+01 0.419240E-01 + hartree potentials : 0.108657E-01 0.150912E-03 + ion-ion interaction : 0.118036E+01 0.163939E-01 + structure factors : 0.958252E-01 0.133091E-02 + phase factors : 0.610352E-04 0.847711E-06 + masking and packing : 0.326218E+00 0.453080E-02 + queue fft : 0.329426E+01 0.457536E-01 + queue fft (serial) : 0.177916E+01 0.247105E-01 + queue fft (message passing): 0.123975E+01 0.172187E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:14:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:14:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990971554833 47.99999999999999 9.0284451673028343E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.100 gamma= 92.803 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:14:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944299E+03 -0.15821E-05 0.16111E-03 + 20 -0.2088944329E+03 -0.19809E-07 0.86341E-07 + 30 -0.2088944330E+03 -0.78333E-09 0.96669E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:14:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944330E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260458241E+02 ( 0.47093E+00/electron) + hartree energy : 0.4596967016E+02 ( 0.95770E+00/electron) + exc-corr energy : -0.5260698224E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009540552E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483826302E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454803841E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4205311855E+01 ( -0.87611E-01/electron) + V_Coul (planewave) : 0.9193934033E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803169221E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476601852E+00 + + orbital energies: + 0.6143493E+00 ( 16.717eV) + 0.5949873E+00 ( 16.191eV) + 0.5782710E+00 ( 15.736eV) + 0.5675605E+00 ( 15.444eV) + 0.5565471E+00 ( 15.145eV) + 0.5362547E+00 ( 14.592eV) + 0.5248812E+00 ( 14.283eV) + 0.5209778E+00 ( 14.177eV) + 0.4954027E+00 ( 13.481eV) + 0.4877262E+00 ( 13.272eV) + 0.4720866E+00 ( 12.846eV) + 0.4572100E+00 ( 12.441eV) + 0.4537589E+00 ( 12.348eV) + 0.4341116E+00 ( 11.813eV) + 0.4291031E+00 ( 11.677eV) + 0.4159286E+00 ( 11.318eV) + 0.4109669E+00 ( 11.183eV) + 0.3995794E+00 ( 10.873eV) + 0.3841293E+00 ( 10.453eV) + 0.3592220E+00 ( 9.775eV) + 0.3571328E+00 ( 9.718eV) + 0.3378163E+00 ( 9.193eV) + 0.3279238E+00 ( 8.923eV) + 0.3163836E+00 ( 8.609eV) + 0.2977503E+00 ( 8.102eV) + 0.2974880E+00 ( 8.095eV) + 0.2833580E+00 ( 7.711eV) + 0.2783063E+00 ( 7.573eV) + 0.2527966E+00 ( 6.879eV) + 0.2272386E+00 ( 6.184eV) + 0.2056564E+00 ( 5.596eV) + 0.2021827E+00 ( 5.502eV) + 0.1884346E+00 ( 5.128eV) + 0.1729810E+00 ( 4.707eV) + 0.1588479E+00 ( 4.323eV) + 0.1359884E+00 ( 3.700eV) + -0.7314940E-01 ( -1.991eV) + -0.7760781E-01 ( -2.112eV) + -0.1291677E+00 ( -3.515eV) + -0.1513255E+00 ( -4.118eV) + -0.1520994E+00 ( -4.139eV) + -0.1760048E+00 ( -4.789eV) + -0.1818167E+00 ( -4.948eV) + -0.2468798E+00 ( -6.718eV) + -0.2515782E+00 ( -6.846eV) + -0.2813136E+00 ( -7.655eV) + -0.3035611E+00 ( -8.260eV) + -0.4065443E+00 ( -11.063eV) + + Total PSPW energy : -0.2088944330E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306107E+01 + main loop : 0.101801E+02 + epilogue : 0.374770E-01 + total : 0.132786E+02 + cputime/step: 0.161589E+00 ( 63 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.774329E-01 0.122909E-02 + dot products : 0.207017E+01 0.328599E-01 + geodesic : 0.182686E+01 0.289977E-01 + ffm_dgemm : 0.345935E+00 0.549103E-02 + fmf_dgemm : 0.149009E+01 0.236522E-01 + m_diagonalize : 0.337443E-01 0.535624E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.223741E+00 0.355145E-02 + local pseudopotentials : 0.607014E-03 0.963514E-05 + non-local pseudopotentials : 0.274900E+01 0.436349E-01 + hartree potentials : 0.100584E-01 0.159657E-03 + ion-ion interaction : 0.889053E+00 0.141119E-01 + structure factors : 0.793564E-01 0.125963E-02 + phase factors : 0.622272E-04 0.987734E-06 + masking and packing : 0.286894E+00 0.455387E-02 + queue fft : 0.291928E+01 0.463377E-01 + queue fft (serial) : 0.156732E+01 0.248781E-01 + queue fft (message passing): 0.110643E+01 0.175623E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:14:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:14:57 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.100 gamma= 92.803 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:14:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944535E+03 -0.94793E-08 0.21603E-05 + 20 -0.2088944535E+03 -0.64780E-09 0.47040E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:15:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944535E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260506604E+02 ( 0.47094E+00/electron) + hartree energy : 0.4596772425E+02 ( 0.95766E+00/electron) + exc-corr energy : -0.5260686103E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009564667E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483820732E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454757618E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4205161457E+01 ( -0.87608E-01/electron) + V_Coul (planewave) : 0.9193544849E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803153237E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476563539E+00 + + orbital energies: + 0.6143586E+00 ( 16.718eV) + 0.5949843E+00 ( 16.190eV) + 0.5782486E+00 ( 15.735eV) + 0.5675670E+00 ( 15.444eV) + 0.5565494E+00 ( 15.145eV) + 0.5362680E+00 ( 14.593eV) + 0.5248723E+00 ( 14.283eV) + 0.5210042E+00 ( 14.177eV) + 0.4954027E+00 ( 13.481eV) + 0.4877377E+00 ( 13.272eV) + 0.4721052E+00 ( 12.847eV) + 0.4572133E+00 ( 12.442eV) + 0.4537410E+00 ( 12.347eV) + 0.4341272E+00 ( 11.813eV) + 0.4291124E+00 ( 11.677eV) + 0.4159211E+00 ( 11.318eV) + 0.4109724E+00 ( 11.183eV) + 0.3995796E+00 ( 10.873eV) + 0.3841361E+00 ( 10.453eV) + 0.3592168E+00 ( 9.775eV) + 0.3571212E+00 ( 9.718eV) + 0.3378338E+00 ( 9.193eV) + 0.3279363E+00 ( 8.924eV) + 0.3163763E+00 ( 8.609eV) + 0.2977410E+00 ( 8.102eV) + 0.2974775E+00 ( 8.095eV) + 0.2833862E+00 ( 7.711eV) + 0.2783344E+00 ( 7.574eV) + 0.2527943E+00 ( 6.879eV) + 0.2272434E+00 ( 6.184eV) + 0.2056450E+00 ( 5.596eV) + 0.2021803E+00 ( 5.502eV) + 0.1884291E+00 ( 5.127eV) + 0.1730329E+00 ( 4.709eV) + 0.1588397E+00 ( 4.322eV) + 0.1359690E+00 ( 3.700eV) + -0.7315507E-01 ( -1.991eV) + -0.7760849E-01 ( -2.112eV) + -0.1291374E+00 ( -3.514eV) + -0.1513231E+00 ( -4.118eV) + -0.1520901E+00 ( -4.139eV) + -0.1759651E+00 ( -4.788eV) + -0.1818005E+00 ( -4.947eV) + -0.2468820E+00 ( -6.718eV) + -0.2515746E+00 ( -6.846eV) + -0.2813184E+00 ( -7.655eV) + -0.3035421E+00 ( -8.260eV) + -0.4065283E+00 ( -11.062eV) + + Total PSPW energy : -0.2088944535E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224562E+00 + main loop : 0.619116E+01 + epilogue : 0.379970E-01 + total : 0.645372E+01 + cputime/step: 0.162925E+00 ( 38 evalulations, 16 linesearches) + + +Time spent doing total step + FFTs : 0.477109E-01 0.125555E-02 + dot products : 0.124812E+01 0.328453E-01 + geodesic : 0.108941E+01 0.286687E-01 + ffm_dgemm : 0.197343E+00 0.519324E-02 + fmf_dgemm : 0.851118E+00 0.223978E-01 + m_diagonalize : 0.191197E-01 0.503151E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.134671E+00 0.354397E-02 + local pseudopotentials : 0.602961E-03 0.158674E-04 + non-local pseudopotentials : 0.165348E+01 0.435125E-01 + hartree potentials : 0.595832E-02 0.156798E-03 + ion-ion interaction : 0.592660E+00 0.155963E-01 + structure factors : 0.500939E-01 0.131826E-02 + phase factors : 0.600815E-04 0.158109E-05 + masking and packing : 0.177643E+00 0.467480E-02 + queue fft : 0.175462E+01 0.461742E-01 + queue fft (serial) : 0.946482E+00 0.249074E-01 + queue fft (message passing): 0.662222E+00 0.174269E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:15:04 2011 <<< +warning: line search wanted E= -208.907630 found E= -208.896068 Giving up search, set alpha= 0.01 + + -------- + Step 181 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06191333 5.24371896 3.33476430 + 2 Si 14.0000 4.11513510 5.44010314 7.50675711 + 3 Si 14.0000 1.09407413 9.73225852 4.37968206 + 4 Si 14.0000 4.08297430 0.95156358 6.46183935 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79875824 7.61427885 8.96584886 + 7 Mg 12.0000 4.37829019 3.06954324 1.87567255 + 8 O 8.0000 1.00111689 8.18741827 1.87156481 + 9 O 8.0000 4.17593154 2.49640382 8.96995660 + 10 O 8.0000 3.57197335 6.66262080 4.34238739 + 11 O 8.0000 1.60507508 4.02120129 6.49913402 + 12 O 8.0000 1.60397442 4.40229127 0.47221246 + 13 O 8.0000 3.57307401 6.28153082 10.36930895 + 14 O 8.0000 1.71982628 1.35402586 2.72314477 + 15 O 8.0000 3.45722215 9.32979623 8.11837664 + 16 O 8.0000 4.51014079 10.30156391 3.95705249 + 17 O 8.0000 0.66690764 0.38225818 6.88446892 + 18 O 8.0000 -0.01964404 7.30338235 5.85505414 + 19 O 8.0000 5.19669247 3.38043974 4.98646727 + 20 H 1.0000 4.44292971 7.11597155 2.64167213 + 21 H 1.0000 0.73411872 3.56785054 8.19984928 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.276 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.790 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:15:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.790 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492491 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:15:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991843E+03 -0.18780E-06 0.16350E-04 + 20 -0.2088991847E+03 -0.22883E-08 0.97045E-08 + 30 -0.2088991847E+03 -0.91217E-09 0.20747E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:15:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991847E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259677877E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596737017E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260654500E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009531691E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483883370E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454835084E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4211669409E+01 ( -0.87743E-01/electron) + V_Coul (planewave) : 0.9193474034E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803112083E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477186333E+00 + + orbital energies: + 0.6143290E+00 ( 16.717eV) + 0.5949965E+00 ( 16.191eV) + 0.5782830E+00 ( 15.736eV) + 0.5674824E+00 ( 15.442eV) + 0.5564698E+00 ( 15.142eV) + 0.5359856E+00 ( 14.585eV) + 0.5246014E+00 ( 14.275eV) + 0.5208033E+00 ( 14.172eV) + 0.4952865E+00 ( 13.478eV) + 0.4877223E+00 ( 13.272eV) + 0.4718074E+00 ( 12.839eV) + 0.4570719E+00 ( 12.438eV) + 0.4537191E+00 ( 12.346eV) + 0.4339212E+00 ( 11.808eV) + 0.4290583E+00 ( 11.675eV) + 0.4158328E+00 ( 11.315eV) + 0.4109264E+00 ( 11.182eV) + 0.3994693E+00 ( 10.870eV) + 0.3840619E+00 ( 10.451eV) + 0.3590286E+00 ( 9.770eV) + 0.3570071E+00 ( 9.715eV) + 0.3376368E+00 ( 9.188eV) + 0.3279243E+00 ( 8.923eV) + 0.3162691E+00 ( 8.606eV) + 0.2976332E+00 ( 8.099eV) + 0.2974527E+00 ( 8.094eV) + 0.2833162E+00 ( 7.709eV) + 0.2782241E+00 ( 7.571eV) + 0.2527730E+00 ( 6.878eV) + 0.2271158E+00 ( 6.180eV) + 0.2056033E+00 ( 5.595eV) + 0.2020902E+00 ( 5.499eV) + 0.1884013E+00 ( 5.127eV) + 0.1727756E+00 ( 4.702eV) + 0.1588592E+00 ( 4.323eV) + 0.1358855E+00 ( 3.698eV) + -0.7315462E-01 ( -1.991eV) + -0.7765420E-01 ( -2.113eV) + -0.1292039E+00 ( -3.516eV) + -0.1513535E+00 ( -4.119eV) + -0.1521556E+00 ( -4.140eV) + -0.1760587E+00 ( -4.791eV) + -0.1819023E+00 ( -4.950eV) + -0.2468770E+00 ( -6.718eV) + -0.2516221E+00 ( -6.847eV) + -0.2813098E+00 ( -7.655eV) + -0.3036007E+00 ( -8.261eV) + -0.4065429E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991847E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00093 -0.00513 0.00985 ) + 2 Si ( -0.00093 0.00513 -0.00985 ) + 3 Si ( 0.00375 0.00641 -0.00619 ) + 4 Si ( -0.00375 -0.00641 0.00619 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01091 0.00278 -0.00036 ) + 7 Mg ( 0.01091 -0.00278 0.00036 ) + 8 O ( 0.01119 -0.00067 0.00783 ) + 9 O ( -0.01119 0.00067 -0.00783 ) + 10 O ( 0.01421 0.00171 -0.00110 ) + 11 O ( -0.01421 -0.00171 0.00110 ) + 12 O ( 0.01052 -0.01624 -0.01137 ) + 13 O ( -0.01052 0.01624 0.01137 ) + 14 O ( 0.00279 -0.00268 0.02134 ) + 15 O ( -0.00279 0.00268 -0.02134 ) + 16 O ( -0.04239 -0.02076 0.02520 ) + 17 O ( 0.04239 0.02076 -0.02520 ) + 18 O ( 0.01157 0.00526 -0.01802 ) + 19 O ( -0.01157 -0.00526 0.01802 ) + 20 H ( 0.00320 0.01066 -0.00502 ) + 21 H ( -0.00320 -0.01066 0.00502 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102083E+00 + |F|/nion = 0.486109E-02 + max|Fatom|= 0.535077E-01 ( 2.751eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04752 0.03238 -0.03212 ) + ( 0.04731 0.02058 -0.02540 ) + ( -0.02745 -0.02011 0.07730 ) + =================================================== + |S| = 0.12157E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04162 + dE/db = 0.02026 + dE/dc = 0.08079 + dE/dalpha = 0.26481 + dE/dbeta = 0.22167 + dE/dgamma = -0.32483 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306404E+01 + main loop : 0.129375E+02 + epilogue : 0.369091E-01 + total : 0.160385E+02 + cputime/step: 0.258750E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.893922E-01 0.178784E-02 + dot products : 0.191805E+01 0.383610E-01 + geodesic : 0.146170E+01 0.292339E-01 + ffm_dgemm : 0.270967E+00 0.541933E-02 + fmf_dgemm : 0.111360E+01 0.222721E-01 + m_diagonalize : 0.265443E-01 0.530887E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.178018E+00 0.356037E-02 + local pseudopotentials : 0.444174E-02 0.888348E-04 + non-local pseudopotentials : 0.254349E+01 0.508697E-01 + hartree potentials : 0.772333E-02 0.154467E-03 + ion-ion interaction : 0.183998E+01 0.367997E-01 + structure factors : 0.875590E-01 0.175118E-02 + phase factors : 0.638962E-04 0.127792E-05 + masking and packing : 0.244595E+00 0.489190E-02 + queue fft : 0.230978E+01 0.461956E-01 + queue fft (serial) : 0.124638E+01 0.249275E-01 + queue fft (message passing): 0.870984E+00 0.174197E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:15:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 181 -208.89918467 7.4D-03 0.30585 0.10823 0.00021 0.00147 14824.6 + ok ok + + Forcing step in negative mode 1 eval=-8.0D+03 grad= 1.9D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.1D+00 grad=-2.5D-02 step= 2.2D-02 + Restricting overall step due to large component. alpha= 0.39 + Restricting overall step due to uphill motion. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:15:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979596043903 47.99999999999999 2.0403956096970433E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.311 0.846 > + a2=< -0.083 10.952 0.042 > + a3=< -1.291 0.009 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.601 b= 10.952 c= 10.043 + alpha= 89.676 beta= 90.019 gamma= 93.103 + omega= 725.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62390244 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:15:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088936942E+03 -0.51655E-04 0.94533E-02 + 20 -0.2088937921E+03 -0.78320E-06 0.28429E-05 + 30 -0.2088937937E+03 -0.17414E-07 0.48439E-07 + 40 -0.2088937937E+03 -0.53562E-09 0.83906E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:15:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088937937E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2274592712E+02 ( 0.47387E+00/electron) + hartree energy : 0.4620773846E+02 ( 0.96266E+00/electron) + exc-corr energy : -0.5263507535E+02 ( -0.10966E+01/electron) + ion-ion energy : -0.2008660093E+03 ( -0.95650E+01/ion) + + kinetic (planewave) : 0.1485191282E+03 ( 0.30941E+01/electron) + V_local (planewave) : -0.1458975068E+03 ( -0.30395E+01/electron) + V_nl (planewave) : -0.4222068878E+01 ( -0.87960E-01/electron) + V_Coul (planewave) : 0.9241547693E+02 ( 0.19253E+01/electron) + V_xc. (planewave) : -0.6806910233E+02 ( -0.14181E+01/electron) + Virial Coefficient : -0.8468485010E+00 + + orbital energies: + 0.6167329E+00 ( 16.782eV) + 0.5968665E+00 ( 16.242eV) + 0.5783653E+00 ( 15.738eV) + 0.5673912E+00 ( 15.440eV) + 0.5585617E+00 ( 15.199eV) + 0.5349433E+00 ( 14.557eV) + 0.5277988E+00 ( 14.362eV) + 0.5225842E+00 ( 14.220eV) + 0.4979519E+00 ( 13.550eV) + 0.4894775E+00 ( 13.319eV) + 0.4767032E+00 ( 12.972eV) + 0.4587624E+00 ( 12.484eV) + 0.4540107E+00 ( 12.354eV) + 0.4375834E+00 ( 11.907eV) + 0.4293705E+00 ( 11.684eV) + 0.4178136E+00 ( 11.369eV) + 0.4119203E+00 ( 11.209eV) + 0.4019373E+00 ( 10.937eV) + 0.3854622E+00 ( 10.489eV) + 0.3616553E+00 ( 9.841eV) + 0.3595863E+00 ( 9.785eV) + 0.3383392E+00 ( 9.207eV) + 0.3296970E+00 ( 8.972eV) + 0.3180516E+00 ( 8.655eV) + 0.2991367E+00 ( 8.140eV) + 0.2986246E+00 ( 8.126eV) + 0.2834062E+00 ( 7.712eV) + 0.2790601E+00 ( 7.594eV) + 0.2542397E+00 ( 6.918eV) + 0.2289083E+00 ( 6.229eV) + 0.2080896E+00 ( 5.662eV) + 0.2026973E+00 ( 5.516eV) + 0.1899848E+00 ( 5.170eV) + 0.1752198E+00 ( 4.768eV) + 0.1591559E+00 ( 4.331eV) + 0.1385852E+00 ( 3.771eV) + -0.7319181E-01 ( -1.992eV) + -0.7624712E-01 ( -2.075eV) + -0.1283730E+00 ( -3.493eV) + -0.1497931E+00 ( -4.076eV) + -0.1498379E+00 ( -4.077eV) + -0.1739555E+00 ( -4.734eV) + -0.1789977E+00 ( -4.871eV) + -0.2469156E+00 ( -6.719eV) + -0.2501227E+00 ( -6.806eV) + -0.2805166E+00 ( -7.633eV) + -0.3020077E+00 ( -8.218eV) + -0.4057520E+00 ( -11.041eV) + + Total PSPW energy : -0.2088937937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307355E+01 + main loop : 0.136548E+02 + epilogue : 0.379491E-01 + total : 0.167663E+02 + cputime/step: 0.158776E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104630E+00 0.121663E-02 + dot products : 0.281619E+01 0.327464E-01 + geodesic : 0.249075E+01 0.289622E-01 + ffm_dgemm : 0.463664E+00 0.539145E-02 + fmf_dgemm : 0.192219E+01 0.223511E-01 + m_diagonalize : 0.450687E-01 0.524055E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.304785E+00 0.354402E-02 + local pseudopotentials : 0.575066E-03 0.668681E-05 + non-local pseudopotentials : 0.363533E+01 0.422712E-01 + hartree potentials : 0.133781E-01 0.155560E-03 + ion-ion interaction : 0.118411E+01 0.137688E-01 + structure factors : 0.106230E+00 0.123523E-02 + phase factors : 0.638962E-04 0.742979E-06 + masking and packing : 0.389052E+00 0.452386E-02 + queue fft : 0.396993E+01 0.461620E-01 + queue fft (serial) : 0.213332E+01 0.248060E-01 + queue fft (message passing): 0.150380E+01 0.174861E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:15:37 2011 <<< + Line search: + step= 0.19 grad=-4.1D-02 hess= 3.5D-01 energy= -208.893794 mode=bracket + new step= 0.06 predicted energy= -208.900366 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:15:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.287 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.611 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.079 gamma= 92.883 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62461806 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:15:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088964058E+03 -0.25997E-04 0.46712E-02 + 20 -0.2088964545E+03 -0.39139E-06 0.13748E-05 + 30 -0.2088964553E+03 -0.88919E-08 0.24210E-07 + 40 -0.2088964553E+03 -0.80436E-09 0.35656E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:15:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088964553E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2264153065E+02 ( 0.47170E+00/electron) + hartree energy : 0.4603639550E+02 ( 0.95909E+00/electron) + exc-corr energy : -0.5261477230E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009288963E+03 ( -0.95680E+01/ion) + + kinetic (planewave) : 0.1484244700E+03 ( 0.30922E+01/electron) + V_local (planewave) : -0.1456000270E+03 ( -0.30333E+01/electron) + V_nl (planewave) : -0.4213625176E+01 ( -0.87784E-01/electron) + V_Coul (planewave) : 0.9207279101E+02 ( 0.19182E+01/electron) + V_xc. (planewave) : -0.6804207811E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474541923E+00 + + orbital energies: + 0.6149728E+00 ( 16.734eV) + 0.5954610E+00 ( 16.203eV) + 0.5782431E+00 ( 15.735eV) + 0.5674175E+00 ( 15.440eV) + 0.5570274E+00 ( 15.158eV) + 0.5358237E+00 ( 14.581eV) + 0.5256366E+00 ( 14.303eV) + 0.5213939E+00 ( 14.188eV) + 0.4960354E+00 ( 13.498eV) + 0.4882140E+00 ( 13.285eV) + 0.4733509E+00 ( 12.881eV) + 0.4576665E+00 ( 12.454eV) + 0.4538272E+00 ( 12.349eV) + 0.4349939E+00 ( 11.837eV) + 0.4291747E+00 ( 11.679eV) + 0.4164325E+00 ( 11.332eV) + 0.4112189E+00 ( 11.190eV) + 0.4002817E+00 ( 10.892eV) + 0.3844835E+00 ( 10.462eV) + 0.3598255E+00 ( 9.791eV) + 0.3577998E+00 ( 9.736eV) + 0.3379357E+00 ( 9.196eV) + 0.3284767E+00 ( 8.938eV) + 0.3168076E+00 ( 8.621eV) + 0.2980994E+00 ( 8.112eV) + 0.2977518E+00 ( 8.102eV) + 0.2833392E+00 ( 7.710eV) + 0.2784194E+00 ( 7.576eV) + 0.2531595E+00 ( 6.889eV) + 0.2276532E+00 ( 6.195eV) + 0.2062620E+00 ( 5.613eV) + 0.2022689E+00 ( 5.504eV) + 0.1888775E+00 ( 5.140eV) + 0.1735587E+00 ( 4.723eV) + 0.1589582E+00 ( 4.326eV) + 0.1367056E+00 ( 3.720eV) + -0.7315685E-01 ( -1.991eV) + -0.7725963E-01 ( -2.102eV) + -0.1289569E+00 ( -3.509eV) + -0.1509099E+00 ( -4.107eV) + -0.1514621E+00 ( -4.122eV) + -0.1754323E+00 ( -4.774eV) + -0.1810471E+00 ( -4.927eV) + -0.2468460E+00 ( -6.717eV) + -0.2511817E+00 ( -6.835eV) + -0.2810955E+00 ( -7.649eV) + -0.3031291E+00 ( -8.249eV) + -0.4063116E+00 ( -11.056eV) + + Total PSPW energy : -0.2088964553E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304900E+01 + main loop : 0.130383E+02 + epilogue : 0.369010E-01 + total : 0.161242E+02 + cputime/step: 0.160966E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.987265E-01 0.121885E-02 + dot products : 0.261716E+01 0.323106E-01 + geodesic : 0.232308E+01 0.286801E-01 + ffm_dgemm : 0.439831E+00 0.543002E-02 + fmf_dgemm : 0.190780E+01 0.235531E-01 + m_diagonalize : 0.428247E-01 0.528701E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286237E+00 0.353379E-02 + local pseudopotentials : 0.606060E-03 0.748222E-05 + non-local pseudopotentials : 0.351208E+01 0.433590E-01 + hartree potentials : 0.128708E-01 0.158899E-03 + ion-ion interaction : 0.118311E+01 0.146062E-01 + structure factors : 0.102241E+00 0.126224E-02 + phase factors : 0.650883E-04 0.803559E-06 + masking and packing : 0.371785E+00 0.458994E-02 + queue fft : 0.375061E+01 0.463039E-01 + queue fft (serial) : 0.201213E+01 0.248412E-01 + queue fft (message passing): 0.142355E+01 0.175748E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:15:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:15:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995859760576 48.00000000000001 4.1402394238332363E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.098 gamma= 92.813 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484801 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:15:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088930770E+03 -0.23632E-05 0.46926E-03 + 20 -0.2088930815E+03 -0.37993E-07 0.12767E-06 + 30 -0.2088930816E+03 -0.82598E-09 0.22455E-08 + 40 -0.2088930816E+03 -0.57088E-09 0.33398E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:16:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088930816E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260852644E+02 ( 0.47101E+00/electron) + hartree energy : 0.4597926193E+02 ( 0.95790E+00/electron) + exc-corr energy : -0.5260746535E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009472331E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483816457E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454969889E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4202301871E+01 ( -0.87548E-01/electron) + V_Coul (planewave) : 0.9195852385E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6803235230E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476325941E+00 + + orbital energies: + 0.6144209E+00 ( 16.719eV) + 0.5951044E+00 ( 16.194eV) + 0.5782041E+00 ( 15.734eV) + 0.5676325E+00 ( 15.446eV) + 0.5565932E+00 ( 15.146eV) + 0.5361081E+00 ( 14.588eV) + 0.5249498E+00 ( 14.285eV) + 0.5210176E+00 ( 14.178eV) + 0.4954379E+00 ( 13.482eV) + 0.4878043E+00 ( 13.274eV) + 0.4723645E+00 ( 12.854eV) + 0.4573147E+00 ( 12.444eV) + 0.4537392E+00 ( 12.347eV) + 0.4342047E+00 ( 11.815eV) + 0.4290784E+00 ( 11.676eV) + 0.4159669E+00 ( 11.319eV) + 0.4109855E+00 ( 11.184eV) + 0.3996992E+00 ( 10.876eV) + 0.3841741E+00 ( 10.454eV) + 0.3592481E+00 ( 9.776eV) + 0.3572379E+00 ( 9.721eV) + 0.3377934E+00 ( 9.192eV) + 0.3281061E+00 ( 8.928eV) + 0.3164167E+00 ( 8.610eV) + 0.2977912E+00 ( 8.103eV) + 0.2975275E+00 ( 8.096eV) + 0.2833091E+00 ( 7.709eV) + 0.2782560E+00 ( 7.572eV) + 0.2528215E+00 ( 6.880eV) + 0.2272699E+00 ( 6.184eV) + 0.2057743E+00 ( 5.599eV) + 0.2021719E+00 ( 5.501eV) + 0.1885226E+00 ( 5.130eV) + 0.1730586E+00 ( 4.709eV) + 0.1588860E+00 ( 4.324eV) + 0.1360985E+00 ( 3.703eV) + -0.7321926E-01 ( -1.992eV) + -0.7762595E-01 ( -2.112eV) + -0.1291874E+00 ( -3.515eV) + -0.1513020E+00 ( -4.117eV) + -0.1520474E+00 ( -4.137eV) + -0.1759419E+00 ( -4.788eV) + -0.1817259E+00 ( -4.945eV) + -0.2469096E+00 ( -6.719eV) + -0.2515426E+00 ( -6.845eV) + -0.2812960E+00 ( -7.655eV) + -0.3035177E+00 ( -8.259eV) + -0.4065103E+00 ( -11.062eV) + + Total PSPW energy : -0.2088930816E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308131E+01 + main loop : 0.115417E+02 + epilogue : 0.369000E-01 + total : 0.146599E+02 + cputime/step: 0.162559E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.871124E-01 0.122694E-02 + dot products : 0.232601E+01 0.327607E-01 + geodesic : 0.196231E+01 0.276382E-01 + ffm_dgemm : 0.380289E+00 0.535618E-02 + fmf_dgemm : 0.157779E+01 0.222223E-01 + m_diagonalize : 0.372655E-01 0.524867E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251658E+00 0.354449E-02 + local pseudopotentials : 0.571012E-03 0.804243E-05 + non-local pseudopotentials : 0.309428E+01 0.435814E-01 + hartree potentials : 0.108683E-01 0.153075E-03 + ion-ion interaction : 0.118751E+01 0.167255E-01 + structure factors : 0.969415E-01 0.136537E-02 + phase factors : 0.610352E-04 0.859650E-06 + masking and packing : 0.322576E+00 0.454332E-02 + queue fft : 0.330491E+01 0.465480E-01 + queue fft (serial) : 0.177313E+01 0.249736E-01 + queue fft (message passing): 0.125504E+01 0.176766E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:16:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:16:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.111 gamma= 92.766 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500195 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:16:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089062550E+03 -0.19095E-05 0.23097E-03 + 20 -0.2089062586E+03 -0.25900E-07 0.11819E-06 + 30 -0.2089062586E+03 -0.55226E-09 0.18375E-08 + 40 -0.2089062586E+03 -0.36687E-09 0.24821E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:16:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089062586E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258407877E+02 ( 0.47050E+00/electron) + hartree energy : 0.4595562527E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260572868E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009590173E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483942676E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454725038E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4218901783E+01 ( -0.87894E-01/electron) + V_Coul (planewave) : 0.9191125055E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803003382E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478103021E+00 + + orbital energies: + 0.6141195E+00 ( 16.711eV) + 0.5948262E+00 ( 16.186eV) + 0.5783603E+00 ( 15.738eV) + 0.5674596E+00 ( 15.441eV) + 0.5561831E+00 ( 15.135eV) + 0.5355845E+00 ( 14.574eV) + 0.5242305E+00 ( 14.265eV) + 0.5206042E+00 ( 14.166eV) + 0.4950695E+00 ( 13.472eV) + 0.4877262E+00 ( 13.272eV) + 0.4715727E+00 ( 12.832eV) + 0.4569584E+00 ( 12.435eV) + 0.4536615E+00 ( 12.345eV) + 0.4336191E+00 ( 11.799eV) + 0.4291402E+00 ( 11.678eV) + 0.4155978E+00 ( 11.309eV) + 0.4107727E+00 ( 11.178eV) + 0.3993178E+00 ( 10.866eV) + 0.3839589E+00 ( 10.448eV) + 0.3587994E+00 ( 9.764eV) + 0.3568007E+00 ( 9.709eV) + 0.3375020E+00 ( 9.184eV) + 0.3278374E+00 ( 8.921eV) + 0.3160465E+00 ( 8.600eV) + 0.2973426E+00 ( 8.091eV) + 0.2973087E+00 ( 8.090eV) + 0.2832170E+00 ( 7.707eV) + 0.2782321E+00 ( 7.571eV) + 0.2527340E+00 ( 6.877eV) + 0.2269817E+00 ( 6.177eV) + 0.2054294E+00 ( 5.590eV) + 0.2019723E+00 ( 5.496eV) + 0.1882098E+00 ( 5.121eV) + 0.1725966E+00 ( 4.697eV) + 0.1587484E+00 ( 4.320eV) + 0.1356172E+00 ( 3.690eV) + -0.7310432E-01 ( -1.989eV) + -0.7769615E-01 ( -2.114eV) + -0.1292111E+00 ( -3.516eV) + -0.1514081E+00 ( -4.120eV) + -0.1522734E+00 ( -4.144eV) + -0.1761945E+00 ( -4.795eV) + -0.1820898E+00 ( -4.955eV) + -0.2468335E+00 ( -6.717eV) + -0.2516719E+00 ( -6.848eV) + -0.2813282E+00 ( -7.655eV) + -0.3037025E+00 ( -8.264eV) + -0.4065859E+00 ( -11.064eV) + + Total PSPW energy : -0.2089062586E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306176E+01 + main loop : 0.113707E+02 + epilogue : 0.409360E-01 + total : 0.144734E+02 + cputime/step: 0.157927E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.898938E-01 0.124853E-02 + dot products : 0.224135E+01 0.311299E-01 + geodesic : 0.205309E+01 0.285151E-01 + ffm_dgemm : 0.380403E+00 0.528337E-02 + fmf_dgemm : 0.154260E+01 0.214251E-01 + m_diagonalize : 0.376067E-01 0.522316E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.256079E+00 0.355665E-02 + local pseudopotentials : 0.602007E-03 0.836121E-05 + non-local pseudopotentials : 0.284337E+01 0.394912E-01 + hartree potentials : 0.106387E-01 0.147760E-03 + ion-ion interaction : 0.119539E+01 0.166027E-01 + structure factors : 0.959311E-01 0.133238E-02 + phase factors : 0.629425E-04 0.874201E-06 + masking and packing : 0.344786E+00 0.478869E-02 + queue fft : 0.331972E+01 0.461072E-01 + queue fft (serial) : 0.180620E+01 0.250861E-01 + queue fft (message passing): 0.124041E+01 0.172279E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:16:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:16:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995909372038 48.00000000000000 4.0906279622276998E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.269 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.710 beta= 90.124 gamma= 92.720 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515640 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:16:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993276E+03 -0.12338E-05 0.21702E-03 + 20 -0.2088993299E+03 -0.20358E-07 0.74401E-07 + 30 -0.2088993300E+03 -0.38540E-09 0.11981E-08 + 40 -0.2088993300E+03 -0.25663E-09 0.14889E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:16:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993300E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256221233E+02 ( 0.47005E+00/electron) + hartree energy : 0.4591347055E+02 ( 0.95653E+00/electron) + exc-corr energy : -0.5259998676E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009704508E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483554075E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1453919333E+03 ( -0.30290E+01/electron) + V_nl (planewave) : -0.4205837117E+01 ( -0.87622E-01/electron) + V_Coul (planewave) : 0.9182694111E+02 ( 0.19131E+01/electron) + V_xc. (planewave) : -0.6802236584E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8479178298E+00 + + orbital energies: + 0.6138718E+00 ( 16.704eV) + 0.5945685E+00 ( 16.179eV) + 0.5784805E+00 ( 15.741eV) + 0.5676009E+00 ( 15.445eV) + 0.5559089E+00 ( 15.127eV) + 0.5356822E+00 ( 14.577eV) + 0.5238471E+00 ( 14.255eV) + 0.5203267E+00 ( 14.159eV) + 0.4948403E+00 ( 13.465eV) + 0.4875383E+00 ( 13.267eV) + 0.4709715E+00 ( 12.816eV) + 0.4567269E+00 ( 12.428eV) + 0.4537006E+00 ( 12.346eV) + 0.4331700E+00 ( 11.787eV) + 0.4290953E+00 ( 11.676eV) + 0.4152569E+00 ( 11.300eV) + 0.4105896E+00 ( 11.173eV) + 0.3989816E+00 ( 10.857eV) + 0.3837151E+00 ( 10.442eV) + 0.3584336E+00 ( 9.754eV) + 0.3564003E+00 ( 9.698eV) + 0.3374191E+00 ( 9.182eV) + 0.3276186E+00 ( 8.915eV) + 0.3157440E+00 ( 8.592eV) + 0.2972234E+00 ( 8.088eV) + 0.2970523E+00 ( 8.083eV) + 0.2831562E+00 ( 7.705eV) + 0.2781276E+00 ( 7.568eV) + 0.2525106E+00 ( 6.871eV) + 0.2268928E+00 ( 6.174eV) + 0.2050866E+00 ( 5.581eV) + 0.2018934E+00 ( 5.494eV) + 0.1879493E+00 ( 5.114eV) + 0.1722257E+00 ( 4.687eV) + 0.1586204E+00 ( 4.316eV) + 0.1351696E+00 ( 3.678eV) + -0.7319559E-01 ( -1.992eV) + -0.7798094E-01 ( -2.122eV) + -0.1293828E+00 ( -3.521eV) + -0.1517131E+00 ( -4.128eV) + -0.1527148E+00 ( -4.156eV) + -0.1765663E+00 ( -4.805eV) + -0.1825762E+00 ( -4.968eV) + -0.2469335E+00 ( -6.719eV) + -0.2519660E+00 ( -6.856eV) + -0.2815061E+00 ( -7.660eV) + -0.3039947E+00 ( -8.272eV) + -0.4067600E+00 ( -11.069eV) + + Total PSPW energy : -0.2088993300E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.314168E+01 + main loop : 0.115002E+02 + epilogue : 0.364392E-01 + total : 0.146784E+02 + cputime/step: 0.159726E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.886614E-01 0.123141E-02 + dot products : 0.229329E+01 0.318513E-01 + geodesic : 0.194835E+01 0.270604E-01 + ffm_dgemm : 0.379508E+00 0.527094E-02 + fmf_dgemm : 0.158021E+01 0.219473E-01 + m_diagonalize : 0.372050E-01 0.516736E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255220E+00 0.354472E-02 + local pseudopotentials : 0.580072E-03 0.805656E-05 + non-local pseudopotentials : 0.306526E+01 0.425730E-01 + hartree potentials : 0.110471E-01 0.153432E-03 + ion-ion interaction : 0.118641E+01 0.164779E-01 + structure factors : 0.970840E-01 0.134839E-02 + phase factors : 0.638962E-04 0.887447E-06 + masking and packing : 0.324892E+00 0.451239E-02 + queue fft : 0.330940E+01 0.459639E-01 + queue fft (serial) : 0.178494E+01 0.247908E-01 + queue fft (message passing): 0.124740E+01 0.173249E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:16:37 2011 <<< +warning: line search wanted E= -208.900366 found E= -208.896455 Flipped sign to alpha=-0.01 + + -------- + Step 182 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06174014 5.24494985 3.33367645 + 2 Si 14.0000 4.11615756 5.44141976 7.50744498 + 3 Si 14.0000 1.09372203 9.73290644 4.38003894 + 4 Si 14.0000 4.08417566 0.95346317 6.46108249 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79919449 7.61515721 8.96590726 + 7 Mg 12.0000 4.37870320 3.07121239 1.87521417 + 8 O 8.0000 1.00090012 8.18847951 1.87109762 + 9 O 8.0000 4.17699758 2.49789009 8.97002381 + 10 O 8.0000 3.57238281 6.66439235 4.34209436 + 11 O 8.0000 1.60551489 4.02197726 6.49902708 + 12 O 8.0000 1.60355476 4.40318933 0.47176646 + 13 O 8.0000 3.57434293 6.28318027 10.36935498 + 14 O 8.0000 1.72038558 1.35416185 2.72176943 + 15 O 8.0000 3.45751212 9.33220775 8.11935200 + 16 O 8.0000 4.51224449 10.30425721 3.95604815 + 17 O 8.0000 0.66565320 0.38211239 6.88507328 + 18 O 8.0000 -0.02050032 7.30333133 5.85601853 + 19 O 8.0000 5.19839801 3.38303827 4.98510290 + 20 H 1.0000 4.44563962 7.11808578 2.64453916 + 21 H 1.0000 0.73225808 3.56828383 8.19658227 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.111 gamma= 92.766 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:16:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.111 gamma= 92.766 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500195 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:16:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089062559E+03 -0.14366E-05 0.21731E-03 + 20 -0.2089062586E+03 -0.22781E-07 0.85475E-07 + 30 -0.2089062586E+03 -0.42047E-09 0.13639E-08 + 40 -0.2089062586E+03 -0.27609E-09 0.16734E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:16:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089062586E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258408712E+02 ( 0.47050E+00/electron) + hartree energy : 0.4595563451E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260573152E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009590173E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483942877E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454725202E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4218911894E+01 ( -0.87894E-01/electron) + V_Coul (planewave) : 0.9191126902E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6803003755E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478102664E+00 + + orbital energies: + 0.6141197E+00 ( 16.711eV) + 0.5948264E+00 ( 16.186eV) + 0.5783607E+00 ( 15.738eV) + 0.5674599E+00 ( 15.441eV) + 0.5561831E+00 ( 15.135eV) + 0.5355847E+00 ( 14.574eV) + 0.5242307E+00 ( 14.265eV) + 0.5206044E+00 ( 14.166eV) + 0.4950695E+00 ( 13.472eV) + 0.4877264E+00 ( 13.272eV) + 0.4715727E+00 ( 12.832eV) + 0.4569586E+00 ( 12.435eV) + 0.4536616E+00 ( 12.345eV) + 0.4336190E+00 ( 11.799eV) + 0.4291403E+00 ( 11.678eV) + 0.4155979E+00 ( 11.309eV) + 0.4107727E+00 ( 11.178eV) + 0.3993180E+00 ( 10.866eV) + 0.3839590E+00 ( 10.448eV) + 0.3587993E+00 ( 9.764eV) + 0.3568009E+00 ( 9.709eV) + 0.3375022E+00 ( 9.184eV) + 0.3278373E+00 ( 8.921eV) + 0.3160466E+00 ( 8.600eV) + 0.2973426E+00 ( 8.091eV) + 0.2973087E+00 ( 8.090eV) + 0.2832170E+00 ( 7.707eV) + 0.2782321E+00 ( 7.571eV) + 0.2527341E+00 ( 6.877eV) + 0.2269817E+00 ( 6.177eV) + 0.2054294E+00 ( 5.590eV) + 0.2019724E+00 ( 5.496eV) + 0.1882098E+00 ( 5.121eV) + 0.1725964E+00 ( 4.697eV) + 0.1587485E+00 ( 4.320eV) + 0.1356172E+00 ( 3.690eV) + -0.7310396E-01 ( -1.989eV) + -0.7769587E-01 ( -2.114eV) + -0.1292109E+00 ( -3.516eV) + -0.1514081E+00 ( -4.120eV) + -0.1522734E+00 ( -4.144eV) + -0.1761944E+00 ( -4.795eV) + -0.1820898E+00 ( -4.955eV) + -0.2468333E+00 ( -6.717eV) + -0.2516716E+00 ( -6.848eV) + -0.2813281E+00 ( -7.655eV) + -0.3037026E+00 ( -8.264eV) + -0.4065859E+00 ( -11.064eV) + + Total PSPW energy : -0.2089062586E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00109 -0.00519 0.01002 ) + 2 Si ( -0.00109 0.00519 -0.01002 ) + 3 Si ( 0.00237 0.00557 -0.00568 ) + 4 Si ( -0.00237 -0.00557 0.00568 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01065 0.00286 -0.00025 ) + 7 Mg ( 0.01065 -0.00286 0.00025 ) + 8 O ( 0.01683 0.00211 0.00554 ) + 9 O ( -0.01683 -0.00211 -0.00554 ) + 10 O ( 0.00731 -0.00192 0.00247 ) + 11 O ( -0.00731 0.00192 -0.00247 ) + 12 O ( 0.00276 -0.02105 -0.00736 ) + 13 O ( -0.00276 0.02105 0.00736 ) + 14 O ( 0.00326 -0.00196 0.02189 ) + 15 O ( -0.00326 0.00196 -0.02189 ) + 16 O ( -0.04136 -0.02054 0.02513 ) + 17 O ( 0.04136 0.02054 -0.02513 ) + 18 O ( 0.00859 0.00356 -0.01717 ) + 19 O ( -0.00859 -0.00356 0.01717 ) + 20 H ( 0.00341 0.01091 -0.00543 ) + 21 H ( -0.00341 -0.01091 0.00543 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100050E+00 + |F|/nion = 0.476426E-02 + max|Fatom|= 0.525718E-01 ( 2.703eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04758 0.03229 -0.03153 ) + ( 0.04722 0.02095 -0.02511 ) + ( -0.02641 -0.01982 0.07792 ) + =================================================== + |S| = 0.12150E+00 + pressure = 0.488E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04184 + dE/db = 0.02064 + dE/dc = 0.08133 + dE/dalpha = 0.26150 + dE/dbeta = 0.21488 + dE/dgamma = -0.32428 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305945E+01 + main loop : 0.163216E+02 + epilogue : 0.366120E-01 + total : 0.194176E+02 + cputime/step: 0.223583E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.115759E+00 0.158574E-02 + dot products : 0.262852E+01 0.360071E-01 + geodesic : 0.208082E+01 0.285044E-01 + ffm_dgemm : 0.379160E+00 0.519397E-02 + fmf_dgemm : 0.154412E+01 0.211523E-01 + m_diagonalize : 0.368211E-01 0.504399E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.259195E+00 0.355061E-02 + local pseudopotentials : 0.435090E-02 0.596014E-04 + non-local pseudopotentials : 0.340004E+01 0.465758E-01 + hartree potentials : 0.112135E-01 0.153610E-03 + ion-ion interaction : 0.213783E+01 0.292853E-01 + structure factors : 0.113905E+00 0.156034E-02 + phase factors : 0.660419E-04 0.904684E-06 + masking and packing : 0.345123E+00 0.472772E-02 + queue fft : 0.334948E+01 0.458833E-01 + queue fft (serial) : 0.181939E+01 0.249232E-01 + queue fft (message passing): 0.124570E+01 0.170644E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:16:56 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 182 -208.90625865 -7.1D-03 0.30382 0.10726 0.00036 0.00260 14920.7 + ok + + Forcing step in negative mode 1 eval=-1.3D+03 grad= 2.2D-03 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.2D+00 grad=-2.5D-02 step= 2.0D-02 + Restricting overall step due to large component. alpha= 0.42 + Restricting overall step due to uphill motion. alpha= 0.38 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:16:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958881124892 48.00000000000000 4.1118875108026032E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.528 -0.336 0.849 > + a2=< -0.084 10.949 0.043 > + a3=< -1.287 0.011 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.592 b= 10.950 c= 10.042 + alpha= 89.658 beta= 89.955 gamma= 93.330 + omega= 723.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62320774 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:16:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088871302E+03 -0.33498E-03 0.71873E-01 + 20 -0.2088877490E+03 -0.48912E-05 0.15986E-04 + 30 -0.2088877584E+03 -0.95226E-07 0.24781E-06 + 40 -0.2088877586E+03 -0.16743E-08 0.52582E-08 + 50 -0.2088877586E+03 -0.76578E-09 0.16253E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:17:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088877586E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2285019972E+02 ( 0.47605E+00/electron) + hartree energy : 0.4647818134E+02 ( 0.96830E+00/electron) + exc-corr energy : -0.5265563273E+02 ( -0.10970E+01/electron) + ion-ion energy : -0.2007008511E+03 ( -0.95572E+01/ion) + + kinetic (planewave) : 0.1486246858E+03 ( 0.30963E+01/electron) + V_local (planewave) : -0.1464149380E+03 ( -0.30503E+01/electron) + V_nl (planewave) : -0.4219203984E+01 ( -0.87900E-01/electron) + V_Coul (planewave) : 0.9295636269E+02 ( 0.19366E+01/electron) + V_xc. (planewave) : -0.6809670678E+02 ( -0.14187E+01/electron) + Virial Coefficient : -0.8462556904E+00 + + orbital energies: + 0.6198885E+00 ( 16.868eV) + 0.5938300E+00 ( 16.159eV) + 0.5795947E+00 ( 15.772eV) + 0.5653474E+00 ( 15.384eV) + 0.5589148E+00 ( 15.209eV) + 0.5330756E+00 ( 14.506eV) + 0.5320935E+00 ( 14.479eV) + 0.5244546E+00 ( 14.271eV) + 0.4995364E+00 ( 13.593eV) + 0.4902753E+00 ( 13.341eV) + 0.4832310E+00 ( 13.149eV) + 0.4567513E+00 ( 12.429eV) + 0.4531707E+00 ( 12.332eV) + 0.4432699E+00 ( 12.062eV) + 0.4296234E+00 ( 11.691eV) + 0.4179333E+00 ( 11.373eV) + 0.4129852E+00 ( 11.238eV) + 0.4041680E+00 ( 10.998eV) + 0.3859043E+00 ( 10.501eV) + 0.3647316E+00 ( 9.925eV) + 0.3596942E+00 ( 9.788eV) + 0.3383307E+00 ( 9.207eV) + 0.3294925E+00 ( 8.966eV) + 0.3198761E+00 ( 8.704eV) + 0.3018835E+00 ( 8.215eV) + 0.2980599E+00 ( 8.111eV) + 0.2823847E+00 ( 7.684eV) + 0.2816497E+00 ( 7.664eV) + 0.2563715E+00 ( 6.976eV) + 0.2306573E+00 ( 6.277eV) + 0.2114764E+00 ( 5.755eV) + 0.2030792E+00 ( 5.526eV) + 0.1913722E+00 ( 5.208eV) + 0.1793430E+00 ( 4.880eV) + 0.1561725E+00 ( 4.250eV) + 0.1423500E+00 ( 3.874eV) + -0.7417072E-01 ( -2.018eV) + -0.7464106E-01 ( -2.031eV) + -0.1320522E+00 ( -3.593eV) + -0.1475759E+00 ( -4.016eV) + -0.1490619E+00 ( -4.056eV) + -0.1728719E+00 ( -4.704eV) + -0.1752893E+00 ( -4.770eV) + -0.2481893E+00 ( -6.754eV) + -0.2482233E+00 ( -6.755eV) + -0.2801870E+00 ( -7.624eV) + -0.2980462E+00 ( -8.110eV) + -0.4055647E+00 ( -11.036eV) + + Total PSPW energy : -0.2088877586E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.309503E+01 + main loop : 0.154355E+02 + epilogue : 0.368760E-01 + total : 0.185674E+02 + cputime/step: 0.162479E+00 ( 95 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.115187E+00 0.121249E-02 + dot products : 0.315333E+01 0.331929E-01 + geodesic : 0.284987E+01 0.299986E-01 + ffm_dgemm : 0.512782E+00 0.539770E-02 + fmf_dgemm : 0.214491E+01 0.225780E-01 + m_diagonalize : 0.496767E-01 0.522912E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336775E+00 0.354500E-02 + local pseudopotentials : 0.585079E-03 0.615873E-05 + non-local pseudopotentials : 0.409947E+01 0.431523E-01 + hartree potentials : 0.144565E-01 0.152174E-03 + ion-ion interaction : 0.148321E+01 0.156127E-01 + structure factors : 0.124870E+00 0.131442E-02 + phase factors : 0.710487E-04 0.747881E-06 + masking and packing : 0.426931E+00 0.449401E-02 + queue fft : 0.438173E+01 0.461234E-01 + queue fft (serial) : 0.236281E+01 0.248717E-01 + queue fft (message passing): 0.165289E+01 0.173988E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:17:15 2011 <<< + Line search: + step= 0.38 grad=-4.7D-02 hess= 2.5D-01 energy= -208.887759 mode=bracket + new step= 0.09 predicted energy= -208.908440 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:17:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.289 0.843 > + a2=< -0.082 10.953 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.610 b= 10.954 c= 10.043 + alpha= 89.694 beta= 90.073 gamma= 92.904 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62455504 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:17:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088971944E+03 -0.20030E-03 0.40905E-01 + 20 -0.2088975621E+03 -0.29483E-05 0.93087E-05 + 30 -0.2088975679E+03 -0.57815E-07 0.15147E-06 + 40 -0.2088975680E+03 -0.10175E-08 0.31272E-08 + 50 -0.2088975680E+03 -0.69825E-09 0.33724E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:17:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088975680E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2265223968E+02 ( 0.47192E+00/electron) + hartree energy : 0.4606992913E+02 ( 0.95979E+00/electron) + exc-corr energy : -0.5261643842E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009078020E+03 ( -0.95670E+01/ion) + + kinetic (planewave) : 0.1484358579E+03 ( 0.30924E+01/electron) + V_local (planewave) : -0.1456655533E+03 ( -0.30347E+01/electron) + V_nl (planewave) : -0.4213561282E+01 ( -0.87783E-01/electron) + V_Coul (planewave) : 0.9213985825E+02 ( 0.19196E+01/electron) + V_xc. (planewave) : -0.6804436183E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8473937497E+00 + + orbital energies: + 0.6153490E+00 ( 16.745eV) + 0.5945483E+00 ( 16.179eV) + 0.5785184E+00 ( 15.742eV) + 0.5668997E+00 ( 15.426eV) + 0.5568652E+00 ( 15.153eV) + 0.5354944E+00 ( 14.572eV) + 0.5262730E+00 ( 14.321eV) + 0.5216968E+00 ( 14.196eV) + 0.4961012E+00 ( 13.500eV) + 0.4881463E+00 ( 13.283eV) + 0.4742978E+00 ( 12.906eV) + 0.4569392E+00 ( 12.434eV) + 0.4536043E+00 ( 12.343eV) + 0.4359392E+00 ( 11.863eV) + 0.4292172E+00 ( 11.680eV) + 0.4163001E+00 ( 11.328eV) + 0.4113023E+00 ( 11.192eV) + 0.4005722E+00 ( 10.900eV) + 0.3844599E+00 ( 10.462eV) + 0.3603198E+00 ( 9.805eV) + 0.3576062E+00 ( 9.731eV) + 0.3379687E+00 ( 9.197eV) + 0.3282585E+00 ( 8.932eV) + 0.3171435E+00 ( 8.630eV) + 0.2985776E+00 ( 8.125eV) + 0.2975185E+00 ( 8.096eV) + 0.2831179E+00 ( 7.704eV) + 0.2790214E+00 ( 7.593eV) + 0.2534920E+00 ( 6.898eV) + 0.2279256E+00 ( 6.202eV) + 0.2068315E+00 ( 5.628eV) + 0.2022926E+00 ( 5.505eV) + 0.1891027E+00 ( 5.146eV) + 0.1741952E+00 ( 4.740eV) + 0.1582442E+00 ( 4.306eV) + 0.1375134E+00 ( 3.742eV) + -0.7354530E-01 ( -2.001eV) + -0.7688338E-01 ( -2.092eV) + -0.1300166E+00 ( -3.538eV) + -0.1508542E+00 ( -4.105eV) + -0.1510493E+00 ( -4.110eV) + -0.1753398E+00 ( -4.771eV) + -0.1803624E+00 ( -4.908eV) + -0.2470499E+00 ( -6.723eV) + -0.2508783E+00 ( -6.827eV) + -0.2810484E+00 ( -7.648eV) + -0.3022206E+00 ( -8.224eV) + -0.4062855E+00 ( -11.056eV) + + Total PSPW energy : -0.2088975680E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306858E+01 + main loop : 0.154098E+02 + epilogue : 0.373030E-01 + total : 0.185157E+02 + cputime/step: 0.163934E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114772E+00 0.122097E-02 + dot products : 0.314739E+01 0.334829E-01 + geodesic : 0.288370E+01 0.306776E-01 + ffm_dgemm : 0.503062E+00 0.535173E-02 + fmf_dgemm : 0.218190E+01 0.232118E-01 + m_diagonalize : 0.488164E-01 0.519324E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.333786E+00 0.355092E-02 + local pseudopotentials : 0.618935E-03 0.658441E-05 + non-local pseudopotentials : 0.408892E+01 0.434991E-01 + hartree potentials : 0.146735E-01 0.156101E-03 + ion-ion interaction : 0.148027E+01 0.157475E-01 + structure factors : 0.123548E+00 0.131434E-02 + phase factors : 0.681877E-04 0.725401E-06 + masking and packing : 0.421247E+00 0.448135E-02 + queue fft : 0.434715E+01 0.462463E-01 + queue fft (serial) : 0.233906E+01 0.248836E-01 + queue fft (message passing): 0.164332E+01 0.174821E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:17:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:17:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995870339817 47.99999999999999 4.1296601828832991E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.101 gamma= 92.801 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:17:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996023E+03 -0.13186E-04 0.24391E-02 + 20 -0.2088996267E+03 -0.19017E-06 0.65929E-06 + 30 -0.2088996271E+03 -0.36882E-08 0.10076E-07 + 40 -0.2088996271E+03 -0.78703E-09 0.10513E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:17:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996271E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260227126E+02 ( 0.47088E+00/electron) + hartree energy : 0.4597987287E+02 ( 0.95791E+00/electron) + exc-corr energy : -0.5260749843E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009469338E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483939437E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455068220E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4212189423E+01 ( -0.87754E-01/electron) + V_Coul (planewave) : 0.9195974574E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6803240677E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476873739E+00 + + orbital energies: + 0.6144585E+00 ( 16.720eV) + 0.5947926E+00 ( 16.185eV) + 0.5783562E+00 ( 15.738eV) + 0.5673578E+00 ( 15.439eV) + 0.5564617E+00 ( 15.142eV) + 0.5358830E+00 ( 14.582eV) + 0.5248135E+00 ( 14.281eV) + 0.5209127E+00 ( 14.175eV) + 0.4953491E+00 ( 13.479eV) + 0.4877326E+00 ( 13.272eV) + 0.4721176E+00 ( 12.847eV) + 0.4569207E+00 ( 12.434eV) + 0.4536722E+00 ( 12.345eV) + 0.4342175E+00 ( 11.816eV) + 0.4290756E+00 ( 11.676eV) + 0.4158435E+00 ( 11.316eV) + 0.4109626E+00 ( 11.183eV) + 0.3995922E+00 ( 10.874eV) + 0.3840868E+00 ( 10.452eV) + 0.3592005E+00 ( 9.774eV) + 0.3570087E+00 ( 9.715eV) + 0.3376658E+00 ( 9.188eV) + 0.3278988E+00 ( 8.923eV) + 0.3163895E+00 ( 8.609eV) + 0.2977784E+00 ( 8.103eV) + 0.2974188E+00 ( 8.093eV) + 0.2832682E+00 ( 7.708eV) + 0.2783908E+00 ( 7.575eV) + 0.2528807E+00 ( 6.881eV) + 0.2272166E+00 ( 6.183eV) + 0.2057955E+00 ( 5.600eV) + 0.2021050E+00 ( 5.500eV) + 0.1884888E+00 ( 5.129eV) + 0.1729692E+00 ( 4.707eV) + 0.1586907E+00 ( 4.318eV) + 0.1361485E+00 ( 3.705eV) + -0.7325033E-01 ( -1.993eV) + -0.7752996E-01 ( -2.110eV) + -0.1294532E+00 ( -3.523eV) + -0.1513090E+00 ( -4.117eV) + -0.1520014E+00 ( -4.136eV) + -0.1759930E+00 ( -4.789eV) + -0.1816732E+00 ( -4.944eV) + -0.2469195E+00 ( -6.719eV) + -0.2515189E+00 ( -6.844eV) + -0.2812801E+00 ( -7.654eV) + -0.3033380E+00 ( -8.254eV) + -0.4065189E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996271E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306409E+01 + main loop : 0.126309E+02 + epilogue : 0.373929E-01 + total : 0.157324E+02 + cputime/step: 0.157886E+00 ( 80 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.980864E-01 0.122608E-02 + dot products : 0.256894E+01 0.321118E-01 + geodesic : 0.220418E+01 0.275523E-01 + ffm_dgemm : 0.413664E+00 0.517080E-02 + fmf_dgemm : 0.173793E+01 0.217241E-01 + m_diagonalize : 0.403161E-01 0.503951E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282330E+00 0.352913E-02 + local pseudopotentials : 0.581026E-03 0.726283E-05 + non-local pseudopotentials : 0.337473E+01 0.421842E-01 + hartree potentials : 0.120969E-01 0.151211E-03 + ion-ion interaction : 0.118285E+01 0.147856E-01 + structure factors : 0.102862E+00 0.128577E-02 + phase factors : 0.641346E-04 0.801682E-06 + masking and packing : 0.359940E+00 0.449925E-02 + queue fft : 0.368456E+01 0.460570E-01 + queue fft (serial) : 0.197594E+01 0.246992E-01 + queue fft (message passing): 0.139574E+01 0.174468E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:17:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:17:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995891551231 48.00000000000001 4.1084487691023241E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.270 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.709 beta= 90.121 gamma= 92.732 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511438 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:17:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088993766E+03 -0.61260E-05 0.10978E-02 + 20 -0.2088993878E+03 -0.86430E-07 0.32277E-06 + 30 -0.2088993880E+03 -0.17424E-08 0.44318E-08 + 40 -0.2088993880E+03 -0.75158E-09 0.17940E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:18:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088993880E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256771432E+02 ( 0.47016E+00/electron) + hartree energy : 0.4591928514E+02 ( 0.95665E+00/electron) + exc-corr energy : -0.5260133036E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009706241E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1483619551E+03 ( 0.30909E+01/electron) + V_local (planewave) : -0.1454009344E+03 ( -0.30292E+01/electron) + V_nl (planewave) : -0.4207739374E+01 ( -0.87661E-01/electron) + V_Coul (planewave) : 0.9183857028E+02 ( 0.19133E+01/electron) + V_xc. (planewave) : -0.6802413725E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478874566E+00 + + orbital energies: + 0.6139162E+00 ( 16.706eV) + 0.5948797E+00 ( 16.188eV) + 0.5784233E+00 ( 15.740eV) + 0.5677276E+00 ( 15.449eV) + 0.5560643E+00 ( 15.131eV) + 0.5357011E+00 ( 14.577eV) + 0.5238610E+00 ( 14.255eV) + 0.5203396E+00 ( 14.159eV) + 0.4949760E+00 ( 13.469eV) + 0.4876527E+00 ( 13.270eV) + 0.4709857E+00 ( 12.816eV) + 0.4569979E+00 ( 12.436eV) + 0.4537760E+00 ( 12.348eV) + 0.4331394E+00 ( 11.786eV) + 0.4291027E+00 ( 11.677eV) + 0.4153981E+00 ( 11.304eV) + 0.4106253E+00 ( 11.174eV) + 0.3990488E+00 ( 10.859eV) + 0.3838013E+00 ( 10.444eV) + 0.3584530E+00 ( 9.754eV) + 0.3565877E+00 ( 9.703eV) + 0.3374346E+00 ( 9.182eV) + 0.3277641E+00 ( 8.919eV) + 0.3157529E+00 ( 8.592eV) + 0.2973445E+00 ( 8.091eV) + 0.2970166E+00 ( 8.082eV) + 0.2832206E+00 ( 7.707eV) + 0.2780119E+00 ( 7.565eV) + 0.2525101E+00 ( 6.871eV) + 0.2269180E+00 ( 6.175eV) + 0.2050874E+00 ( 5.581eV) + 0.2019148E+00 ( 5.494eV) + 0.1879740E+00 ( 5.115eV) + 0.1722020E+00 ( 4.686eV) + 0.1588172E+00 ( 4.322eV) + 0.1351079E+00 ( 3.677eV) + -0.7308704E-01 ( -1.989eV) + -0.7798890E-01 ( -2.122eV) + -0.1290677E+00 ( -3.512eV) + -0.1516374E+00 ( -4.126eV) + -0.1526809E+00 ( -4.155eV) + -0.1764696E+00 ( -4.802eV) + -0.1825829E+00 ( -4.968eV) + -0.2468801E+00 ( -6.718eV) + -0.2519556E+00 ( -6.856eV) + -0.2814698E+00 ( -7.659eV) + -0.3041337E+00 ( -8.276eV) + -0.4067229E+00 ( -11.068eV) + + Total PSPW energy : -0.2088993880E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307968E+01 + main loop : 0.114661E+02 + epilogue : 0.386860E-01 + total : 0.145845E+02 + cputime/step: 0.154947E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.909131E-01 0.122855E-02 + dot products : 0.225198E+01 0.304322E-01 + geodesic : 0.201455E+01 0.272236E-01 + ffm_dgemm : 0.389790E+00 0.526743E-02 + fmf_dgemm : 0.159290E+01 0.215256E-01 + m_diagonalize : 0.380194E-01 0.513776E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262960E+00 0.355352E-02 + local pseudopotentials : 0.638962E-03 0.863462E-05 + non-local pseudopotentials : 0.296209E+01 0.400283E-01 + hartree potentials : 0.108111E-01 0.146096E-03 + ion-ion interaction : 0.118776E+01 0.160508E-01 + structure factors : 0.950344E-01 0.128425E-02 + phase factors : 0.720024E-04 0.973006E-06 + masking and packing : 0.331029E+00 0.447337E-02 + queue fft : 0.334589E+01 0.452147E-01 + queue fft (serial) : 0.183408E+01 0.247848E-01 + queue fft (message passing): 0.124005E+01 0.167575E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:18:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:18:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995431139632 48.00000000000000 4.5688603684368445E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.101 gamma= 92.801 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:18:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996710E+03 -0.58982E-05 0.10279E-02 + 20 -0.2088996818E+03 -0.82485E-07 0.31341E-06 + 30 -0.2088996820E+03 -0.15614E-08 0.42213E-08 + 40 -0.2088996820E+03 -0.84323E-09 0.18292E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:18:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996820E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260351820E+02 ( 0.47091E+00/electron) + hartree energy : 0.4597868946E+02 ( 0.95789E+00/electron) + exc-corr energy : -0.5260730207E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009493640E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1483931673E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455027308E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4212141925E+01 ( -0.87753E-01/electron) + V_Coul (planewave) : 0.9195737891E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6803215531E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476781740E+00 + + orbital energies: + 0.6144910E+00 ( 16.721eV) + 0.5948148E+00 ( 16.186eV) + 0.5783001E+00 ( 15.736eV) + 0.5673899E+00 ( 15.440eV) + 0.5564933E+00 ( 15.143eV) + 0.5358929E+00 ( 14.583eV) + 0.5247931E+00 ( 14.280eV) + 0.5209467E+00 ( 14.176eV) + 0.4953731E+00 ( 13.480eV) + 0.4877549E+00 ( 13.273eV) + 0.4721744E+00 ( 12.849eV) + 0.4569545E+00 ( 12.434eV) + 0.4536348E+00 ( 12.344eV) + 0.4342367E+00 ( 11.816eV) + 0.4290963E+00 ( 11.676eV) + 0.4158355E+00 ( 11.316eV) + 0.4109863E+00 ( 11.184eV) + 0.3995879E+00 ( 10.873eV) + 0.3841028E+00 ( 10.452eV) + 0.3592038E+00 ( 9.775eV) + 0.3570095E+00 ( 9.715eV) + 0.3376996E+00 ( 9.189eV) + 0.3279309E+00 ( 8.924eV) + 0.3163647E+00 ( 8.609eV) + 0.2977565E+00 ( 8.102eV) + 0.2973990E+00 ( 8.093eV) + 0.2833252E+00 ( 7.710eV) + 0.2784177E+00 ( 7.576eV) + 0.2528741E+00 ( 6.881eV) + 0.2272173E+00 ( 6.183eV) + 0.2057798E+00 ( 5.600eV) + 0.2020938E+00 ( 5.499eV) + 0.1884864E+00 ( 5.129eV) + 0.1730621E+00 ( 4.709eV) + 0.1586753E+00 ( 4.318eV) + 0.1361180E+00 ( 3.704eV) + -0.7326265E-01 ( -1.994eV) + -0.7754067E-01 ( -2.110eV) + -0.1293570E+00 ( -3.520eV) + -0.1512911E+00 ( -4.117eV) + -0.1519856E+00 ( -4.136eV) + -0.1758944E+00 ( -4.786eV) + -0.1816519E+00 ( -4.943eV) + -0.2469259E+00 ( -6.719eV) + -0.2515088E+00 ( -6.844eV) + -0.2812962E+00 ( -7.655eV) + -0.3033116E+00 ( -8.254eV) + -0.4064882E+00 ( -11.061eV) + + Total PSPW energy : -0.2088996820E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308045E+01 + main loop : 0.117163E+02 + epilogue : 0.366471E-01 + total : 0.148334E+02 + cputime/step: 0.156217E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.924177E-01 0.123224E-02 + dot products : 0.230031E+01 0.306708E-01 + geodesic : 0.205373E+01 0.273830E-01 + ffm_dgemm : 0.394637E+00 0.526182E-02 + fmf_dgemm : 0.161832E+01 0.215776E-01 + m_diagonalize : 0.386746E-01 0.515661E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.266936E+00 0.355915E-02 + local pseudopotentials : 0.598907E-03 0.798543E-05 + non-local pseudopotentials : 0.303492E+01 0.404656E-01 + hartree potentials : 0.110338E-01 0.147117E-03 + ion-ion interaction : 0.118889E+01 0.158519E-01 + structure factors : 0.972407E-01 0.129654E-02 + phase factors : 0.677109E-04 0.902812E-06 + masking and packing : 0.343785E+00 0.458380E-02 + queue fft : 0.342856E+01 0.457141E-01 + queue fft (serial) : 0.186779E+01 0.249039E-01 + queue fft (message passing): 0.128087E+01 0.170783E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:18:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:18:18 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.101 gamma= 92.801 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:18:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088997822E+03 -0.21017E-06 0.44279E-04 + 20 -0.2088997826E+03 -0.25365E-08 0.13730E-07 + 30 -0.2088997826E+03 -0.99953E-09 0.19742E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:18:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088997826E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260598101E+02 ( 0.47096E+00/electron) + hartree energy : 0.4597633696E+02 ( 0.95784E+00/electron) + exc-corr energy : -0.5260689954E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009541667E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483915515E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454945946E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4212010189E+01 ( -0.87750E-01/electron) + V_Coul (planewave) : 0.9195267392E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6803163959E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476599188E+00 + + orbital energies: + 0.6145561E+00 ( 16.723eV) + 0.5948588E+00 ( 16.187eV) + 0.5781873E+00 ( 15.733eV) + 0.5674526E+00 ( 15.441eV) + 0.5565564E+00 ( 15.145eV) + 0.5359118E+00 ( 14.583eV) + 0.5247524E+00 ( 14.279eV) + 0.5210141E+00 ( 14.178eV) + 0.4954210E+00 ( 13.481eV) + 0.4877994E+00 ( 13.274eV) + 0.4722886E+00 ( 12.852eV) + 0.4570219E+00 ( 12.436eV) + 0.4535593E+00 ( 12.342eV) + 0.4342755E+00 ( 11.817eV) + 0.4291379E+00 ( 11.678eV) + 0.4158192E+00 ( 11.315eV) + 0.4110334E+00 ( 11.185eV) + 0.3995783E+00 ( 10.873eV) + 0.3841340E+00 ( 10.453eV) + 0.3592104E+00 ( 9.775eV) + 0.3570107E+00 ( 9.715eV) + 0.3377665E+00 ( 9.191eV) + 0.3279953E+00 ( 8.925eV) + 0.3163142E+00 ( 8.607eV) + 0.2977128E+00 ( 8.101eV) + 0.2973583E+00 ( 8.092eV) + 0.2834394E+00 ( 7.713eV) + 0.2784721E+00 ( 7.578eV) + 0.2528602E+00 ( 6.881eV) + 0.2272188E+00 ( 6.183eV) + 0.2057488E+00 ( 5.599eV) + 0.2020713E+00 ( 5.499eV) + 0.1884811E+00 ( 5.129eV) + 0.1732485E+00 ( 4.714eV) + 0.1586440E+00 ( 4.317eV) + 0.1360575E+00 ( 3.702eV) + -0.7328828E-01 ( -1.994eV) + -0.7756273E-01 ( -2.111eV) + -0.1291656E+00 ( -3.515eV) + -0.1512555E+00 ( -4.116eV) + -0.1519542E+00 ( -4.135eV) + -0.1756981E+00 ( -4.781eV) + -0.1816095E+00 ( -4.942eV) + -0.2469401E+00 ( -6.720eV) + -0.2514891E+00 ( -6.843eV) + -0.2813282E+00 ( -7.655eV) + -0.3032592E+00 ( -8.252eV) + -0.4064270E+00 ( -11.060eV) + + Total PSPW energy : -0.2088997826E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223959E+00 + main loop : 0.813871E+01 + epilogue : 0.368390E-01 + total : 0.839951E+01 + cputime/step: 0.162774E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.628183E-01 0.125637E-02 + dot products : 0.160762E+01 0.321524E-01 + geodesic : 0.134715E+01 0.269431E-01 + ffm_dgemm : 0.271002E+00 0.542003E-02 + fmf_dgemm : 0.111291E+01 0.222583E-01 + m_diagonalize : 0.257418E-01 0.514836E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177490E+00 0.354980E-02 + local pseudopotentials : 0.597000E-03 0.119400E-04 + non-local pseudopotentials : 0.216597E+01 0.433193E-01 + hartree potentials : 0.773883E-02 0.154777E-03 + ion-ion interaction : 0.891649E+00 0.178330E-01 + structure factors : 0.711091E-01 0.142218E-02 + phase factors : 0.698566E-04 0.139713E-05 + masking and packing : 0.227503E+00 0.455006E-02 + queue fft : 0.230103E+01 0.460206E-01 + queue fft (serial) : 0.124036E+01 0.248072E-01 + queue fft (message passing): 0.866768E+00 0.173354E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:18:27 2011 <<< +warning: line search wanted E= -208.908440 found E= -208.897568 Giving up search, set alpha= 0.01 + + -------- + Step 183 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06204288 5.24381413 3.33486333 + 2 Si 14.0000 4.11522034 5.44065411 7.50656348 + 3 Si 14.0000 1.09408881 9.73233034 4.37964383 + 4 Si 14.0000 4.08317441 0.95213790 6.46178299 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79873002 7.61440151 8.96579678 + 7 Mg 12.0000 4.37853320 3.07006673 1.87563003 + 8 O 8.0000 1.00154745 8.18793713 1.87118425 + 9 O 8.0000 4.17571577 2.49653111 8.97024256 + 10 O 8.0000 3.57174060 6.66253243 4.34281954 + 11 O 8.0000 1.60552262 4.02193581 6.49860728 + 12 O 8.0000 1.60366993 4.40180284 0.47282330 + 13 O 8.0000 3.57359329 6.28266540 10.36860351 + 14 O 8.0000 1.71989193 1.35440907 2.72324693 + 15 O 8.0000 3.45737129 9.33005917 8.11817988 + 16 O 8.0000 4.51031950 10.30211768 3.95696482 + 17 O 8.0000 0.66694372 0.38235056 6.88446200 + 18 O 8.0000 -0.01975006 7.30320864 5.85510320 + 19 O 8.0000 5.19701328 3.38125960 4.98632361 + 20 H 1.0000 4.44290097 7.11629618 2.64102495 + 21 H 1.0000 0.73436225 3.56817206 8.20040186 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.783 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:18:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.783 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62494584 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:18:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991138E+03 -0.56678E-06 0.10642E-03 + 20 -0.2088991148E+03 -0.72855E-08 0.36346E-07 + 30 -0.2088991148E+03 -0.64884E-09 0.23160E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:18:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991148E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259401262E+02 ( 0.47071E+00/electron) + hartree energy : 0.4596445238E+02 ( 0.95759E+00/electron) + exc-corr energy : -0.5260586828E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009530353E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483850047E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454789731E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4210695223E+01 ( -0.87723E-01/electron) + V_Coul (planewave) : 0.9192890476E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803022846E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477338551E+00 + + orbital energies: + 0.6143068E+00 ( 16.716eV) + 0.5948440E+00 ( 16.187eV) + 0.5783115E+00 ( 15.737eV) + 0.5674180E+00 ( 15.440eV) + 0.5563923E+00 ( 15.140eV) + 0.5359775E+00 ( 14.585eV) + 0.5245949E+00 ( 14.275eV) + 0.5207966E+00 ( 14.172eV) + 0.4952183E+00 ( 13.476eV) + 0.4876640E+00 ( 13.270eV) + 0.4718007E+00 ( 12.838eV) + 0.4569366E+00 ( 12.434eV) + 0.4536816E+00 ( 12.345eV) + 0.4339370E+00 ( 11.808eV) + 0.4290546E+00 ( 11.675eV) + 0.4157624E+00 ( 11.314eV) + 0.4109092E+00 ( 11.181eV) + 0.3994356E+00 ( 10.869eV) + 0.3840186E+00 ( 10.450eV) + 0.3590187E+00 ( 9.769eV) + 0.3569129E+00 ( 9.712eV) + 0.3376277E+00 ( 9.187eV) + 0.3278515E+00 ( 8.921eV) + 0.3162650E+00 ( 8.606eV) + 0.2976518E+00 ( 8.100eV) + 0.2973911E+00 ( 8.092eV) + 0.2832843E+00 ( 7.709eV) + 0.2782812E+00 ( 7.572eV) + 0.2527729E+00 ( 6.878eV) + 0.2271027E+00 ( 6.180eV) + 0.2056027E+00 ( 5.595eV) + 0.2020793E+00 ( 5.499eV) + 0.1883884E+00 ( 5.126eV) + 0.1727885E+00 ( 4.702eV) + 0.1587606E+00 ( 4.320eV) + 0.1359161E+00 ( 3.698eV) + -0.7320854E-01 ( -1.992eV) + -0.7765068E-01 ( -2.113eV) + -0.1293623E+00 ( -3.520eV) + -0.1513921E+00 ( -4.120eV) + -0.1521735E+00 ( -4.141eV) + -0.1761077E+00 ( -4.792eV) + -0.1818994E+00 ( -4.950eV) + -0.2469046E+00 ( -6.719eV) + -0.2516276E+00 ( -6.847eV) + -0.2813284E+00 ( -7.655eV) + -0.3035322E+00 ( -8.260eV) + -0.4065621E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991148E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00081 -0.00510 0.00992 ) + 2 Si ( -0.00081 0.00510 -0.00992 ) + 3 Si ( 0.00378 0.00643 -0.00616 ) + 4 Si ( -0.00378 -0.00643 0.00616 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01090 0.00274 -0.00047 ) + 7 Mg ( 0.01090 -0.00274 0.00047 ) + 8 O ( 0.01089 -0.00110 0.00821 ) + 9 O ( -0.01089 0.00110 -0.00821 ) + 10 O ( 0.01463 0.00241 -0.00158 ) + 11 O ( -0.01463 -0.00241 0.00158 ) + 12 O ( 0.01076 -0.01593 -0.01164 ) + 13 O ( -0.01076 0.01593 0.01164 ) + 14 O ( 0.00274 -0.00284 0.02137 ) + 15 O ( -0.00274 0.00284 -0.02137 ) + 16 O ( -0.04232 -0.02080 0.02514 ) + 17 O ( 0.04232 0.02080 -0.02514 ) + 18 O ( 0.01163 0.00555 -0.01808 ) + 19 O ( -0.01163 -0.00555 0.01808 ) + 20 H ( 0.00316 0.01061 -0.00488 ) + 21 H ( -0.00316 -0.01061 0.00488 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102245E+00 + |F|/nion = 0.486882E-02 + max|Fatom|= 0.534376E-01 ( 2.748eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04778 0.03259 -0.03218 ) + ( 0.04764 0.02065 -0.02544 ) + ( -0.02750 -0.02012 0.07735 ) + =================================================== + |S| = 0.12193E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04187 + dE/db = 0.02033 + dE/dc = 0.08085 + dE/dalpha = 0.26515 + dE/dbeta = 0.22219 + dE/dgamma = -0.32709 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306274E+01 + main loop : 0.142865E+02 + epilogue : 0.373371E-01 + total : 0.173866E+02 + cputime/step: 0.238108E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.100440E+00 0.167400E-02 + dot products : 0.224233E+01 0.373722E-01 + geodesic : 0.177577E+01 0.295961E-01 + ffm_dgemm : 0.321312E+00 0.535520E-02 + fmf_dgemm : 0.132723E+01 0.221205E-01 + m_diagonalize : 0.309148E-01 0.515246E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.212562E+00 0.354270E-02 + local pseudopotentials : 0.442648E-02 0.737747E-04 + non-local pseudopotentials : 0.290425E+01 0.484041E-01 + hartree potentials : 0.942397E-02 0.157066E-03 + ion-ion interaction : 0.183332E+01 0.305553E-01 + structure factors : 0.922360E-01 0.153727E-02 + phase factors : 0.691414E-04 0.115236E-05 + masking and packing : 0.288338E+00 0.480564E-02 + queue fft : 0.276906E+01 0.461510E-01 + queue fft (serial) : 0.149336E+01 0.248894E-01 + queue fft (message passing): 0.104402E+01 0.174003E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:18:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 183 -208.89911483 7.1D-03 0.30520 0.10842 0.00028 0.00192 15028.8 + ok + + Taking step in negative mode 1 eval=-1.2D+00 grad=-2.9D-02 step= 2.5D-02 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:18:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983522266298 48.00000000000001 1.6477733701947272E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.308 0.848 > + a2=< -0.083 10.951 0.042 > + a3=< -1.291 0.009 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.602 b= 10.952 c= 10.042 + alpha= 89.674 beta= 90.001 gamma= 93.080 + omega= 725.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62392492 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:18:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954704E+03 -0.46697E-04 0.84195E-02 + 20 -0.2088955578E+03 -0.67731E-06 0.24744E-05 + 30 -0.2088955592E+03 -0.14336E-07 0.38366E-07 + 40 -0.2088955592E+03 -0.86199E-09 0.68077E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088955592E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2274053658E+02 ( 0.47376E+00/electron) + hartree energy : 0.4615472815E+02 ( 0.96156E+00/electron) + exc-corr energy : -0.5263410623E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009149141E+03 ( -0.95674E+01/ion) + + kinetic (planewave) : 0.1485185011E+03 ( 0.30941E+01/electron) + V_local (planewave) : -0.1457973480E+03 ( -0.30374E+01/electron) + V_nl (planewave) : -0.4222420151E+01 ( -0.87967E-01/electron) + V_Coul (planewave) : 0.9230945630E+02 ( 0.19231E+01/electron) + V_xc. (planewave) : -0.6806765267E+02 ( -0.14181E+01/electron) + Virial Coefficient : -0.8468841497E+00 + + orbital energies: + 0.6167107E+00 ( 16.782eV) + 0.5956922E+00 ( 16.210eV) + 0.5789558E+00 ( 15.754eV) + 0.5673693E+00 ( 15.439eV) + 0.5581301E+00 ( 15.188eV) + 0.5353479E+00 ( 14.568eV) + 0.5277010E+00 ( 14.360eV) + 0.5228211E+00 ( 14.227eV) + 0.4975581E+00 ( 13.539eV) + 0.4893807E+00 ( 13.317eV) + 0.4765332E+00 ( 12.967eV) + 0.4579875E+00 ( 12.463eV) + 0.4540142E+00 ( 12.354eV) + 0.4377516E+00 ( 11.912eV) + 0.4295515E+00 ( 11.689eV) + 0.4175350E+00 ( 11.362eV) + 0.4119284E+00 ( 11.209eV) + 0.4018620E+00 ( 10.935eV) + 0.3853435E+00 ( 10.486eV) + 0.3617056E+00 ( 9.843eV) + 0.3589684E+00 ( 9.768eV) + 0.3384525E+00 ( 9.210eV) + 0.3292922E+00 ( 8.961eV) + 0.3183187E+00 ( 8.662eV) + 0.2992534E+00 ( 8.143eV) + 0.2982488E+00 ( 8.116eV) + 0.2833585E+00 ( 7.711eV) + 0.2795373E+00 ( 7.607eV) + 0.2542492E+00 ( 6.919eV) + 0.2289151E+00 ( 6.229eV) + 0.2080816E+00 ( 5.662eV) + 0.2027504E+00 ( 5.517eV) + 0.1899060E+00 ( 5.168eV) + 0.1754522E+00 ( 4.774eV) + 0.1588197E+00 ( 4.322eV) + 0.1388169E+00 ( 3.777eV) + -0.7316582E-01 ( -1.991eV) + -0.7593548E-01 ( -2.066eV) + -0.1292892E+00 ( -3.518eV) + -0.1496663E+00 ( -4.073eV) + -0.1498280E+00 ( -4.077eV) + -0.1743160E+00 ( -4.743eV) + -0.1789494E+00 ( -4.869eV) + -0.2468878E+00 ( -6.718eV) + -0.2501698E+00 ( -6.808eV) + -0.2805744E+00 ( -7.635eV) + -0.3014110E+00 ( -8.202eV) + -0.4058388E+00 ( -11.044eV) + + Total PSPW energy : -0.2088955592E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306260E+01 + main loop : 0.129480E+02 + epilogue : 0.363719E-01 + total : 0.160470E+02 + cputime/step: 0.157902E+00 ( 82 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.100245E+00 0.122250E-02 + dot products : 0.268057E+01 0.326899E-01 + geodesic : 0.231203E+01 0.281955E-01 + ffm_dgemm : 0.453388E+00 0.552912E-02 + fmf_dgemm : 0.181037E+01 0.220777E-01 + m_diagonalize : 0.439873E-01 0.536430E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290955E+00 0.354823E-02 + local pseudopotentials : 0.574112E-03 0.700137E-05 + non-local pseudopotentials : 0.341483E+01 0.416443E-01 + hartree potentials : 0.125685E-01 0.153274E-03 + ion-ion interaction : 0.118620E+01 0.144659E-01 + structure factors : 0.103247E+00 0.125911E-02 + phase factors : 0.600815E-04 0.732701E-06 + masking and packing : 0.366866E+00 0.447397E-02 + queue fft : 0.375118E+01 0.457461E-01 + queue fft (serial) : 0.202839E+01 0.247364E-01 + queue fft (message passing): 0.140323E+01 0.171126E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:00 2011 <<< + Line search: + step= 0.24 grad=-3.0D-02 hess= 1.9D-01 energy= -208.895559 mode=bracket + new step= 0.08 predicted energy= -208.900346 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.287 0.844 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.611 b= 10.954 c= 10.043 + alpha= 89.694 beta= 90.071 gamma= 92.883 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62460002 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:19:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088965100E+03 -0.20751E-04 0.37096E-02 + 20 -0.2088965484E+03 -0.29950E-06 0.10538E-05 + 30 -0.2088965490E+03 -0.65243E-08 0.16898E-07 + 40 -0.2088965490E+03 -0.94315E-09 0.23824E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088965490E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2264366428E+02 ( 0.47174E+00/electron) + hartree energy : 0.4602570085E+02 ( 0.95887E+00/electron) + exc-corr energy : -0.5261500949E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009418503E+03 ( -0.95687E+01/ion) + + kinetic (planewave) : 0.1484259724E+03 ( 0.30922E+01/electron) + V_local (planewave) : -0.1455786893E+03 ( -0.30329E+01/electron) + V_nl (planewave) : -0.4212673182E+01 ( -0.87764E-01/electron) + V_Coul (planewave) : 0.9205140169E+02 ( 0.19177E+01/electron) + V_xc. (planewave) : -0.6804234736E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474413614E+00 + + orbital energies: + 0.6150425E+00 ( 16.736eV) + 0.5951082E+00 ( 16.194eV) + 0.5784712E+00 ( 15.741eV) + 0.5673389E+00 ( 15.438eV) + 0.5569091E+00 ( 15.154eV) + 0.5358936E+00 ( 14.583eV) + 0.5257186E+00 ( 14.306eV) + 0.5215214E+00 ( 14.191eV) + 0.4959685E+00 ( 13.496eV) + 0.4882059E+00 ( 13.285eV) + 0.4734706E+00 ( 12.884eV) + 0.4573677E+00 ( 12.446eV) + 0.4538213E+00 ( 12.349eV) + 0.4352101E+00 ( 11.843eV) + 0.4292392E+00 ( 11.680eV) + 0.4163545E+00 ( 11.330eV) + 0.4112392E+00 ( 11.190eV) + 0.4003218E+00 ( 10.893eV) + 0.3844676E+00 ( 10.462eV) + 0.3599430E+00 ( 9.795eV) + 0.3576222E+00 ( 9.731eV) + 0.3380008E+00 ( 9.198eV) + 0.3283575E+00 ( 8.935eV) + 0.3169613E+00 ( 8.625eV) + 0.2982118E+00 ( 8.115eV) + 0.2976284E+00 ( 8.099eV) + 0.2833061E+00 ( 7.709eV) + 0.2787043E+00 ( 7.584eV) + 0.2532331E+00 ( 6.891eV) + 0.2277205E+00 ( 6.197eV) + 0.2063513E+00 ( 5.615eV) + 0.2023085E+00 ( 5.505eV) + 0.1889080E+00 ( 5.140eV) + 0.1737232E+00 ( 4.727eV) + 0.1587838E+00 ( 4.321eV) + 0.1369200E+00 ( 3.726eV) + -0.7319109E-01 ( -1.992eV) + -0.7708905E-01 ( -2.098eV) + -0.1293434E+00 ( -3.520eV) + -0.1508782E+00 ( -4.106eV) + -0.1513397E+00 ( -4.118eV) + -0.1755141E+00 ( -4.776eV) + -0.1809148E+00 ( -4.923eV) + -0.2468678E+00 ( -6.718eV) + -0.2511465E+00 ( -6.834eV) + -0.2810886E+00 ( -7.649eV) + -0.3028227E+00 ( -8.240eV) + -0.4063252E+00 ( -11.057eV) + + Total PSPW energy : -0.2088965490E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306492E+01 + main loop : 0.130768E+02 + epilogue : 0.370970E-01 + total : 0.161788E+02 + cputime/step: 0.163460E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.984361E-01 0.123045E-02 + dot products : 0.268881E+01 0.336102E-01 + geodesic : 0.246980E+01 0.308725E-01 + ffm_dgemm : 0.430055E+00 0.537569E-02 + fmf_dgemm : 0.187272E+01 0.234090E-01 + m_diagonalize : 0.417914E-01 0.522393E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283510E+00 0.354387E-02 + local pseudopotentials : 0.611067E-03 0.763834E-05 + non-local pseudopotentials : 0.347622E+01 0.434527E-01 + hartree potentials : 0.126674E-01 0.158343E-03 + ion-ion interaction : 0.118671E+01 0.148339E-01 + structure factors : 0.102358E+00 0.127947E-02 + phase factors : 0.720024E-04 0.900030E-06 + masking and packing : 0.360731E+00 0.450914E-02 + queue fft : 0.370241E+01 0.462801E-01 + queue fft (serial) : 0.199286E+01 0.249108E-01 + queue fft (message passing): 0.140022E+01 0.175027E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995864903318 47.99999999999999 4.1350966824893476E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.097 gamma= 92.808 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62485916 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:19:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088947149E+03 -0.32747E-05 0.53634E-03 + 20 -0.2088947211E+03 -0.47940E-07 0.17879E-06 + 30 -0.2088947212E+03 -0.10095E-08 0.29260E-08 + 40 -0.2088947212E+03 -0.68289E-09 0.39704E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088947212E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260701481E+02 ( 0.47098E+00/electron) + hartree energy : 0.4597620821E+02 ( 0.95784E+00/electron) + exc-corr energy : -0.5260743028E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009503937E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483853820E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454930105E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4205476900E+01 ( -0.87614E-01/electron) + V_Coul (planewave) : 0.9195241642E+02 ( 0.19157E+01/electron) + V_xc. (planewave) : -0.6803229616E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476466178E+00 + + orbital energies: + 0.6144136E+00 ( 16.719eV) + 0.5948373E+00 ( 16.186eV) + 0.5783331E+00 ( 15.737eV) + 0.5674625E+00 ( 15.442eV) + 0.5565229E+00 ( 15.144eV) + 0.5361726E+00 ( 14.590eV) + 0.5250210E+00 ( 14.287eV) + 0.5210208E+00 ( 14.178eV) + 0.4954265E+00 ( 13.481eV) + 0.4877129E+00 ( 13.271eV) + 0.4722670E+00 ( 12.851eV) + 0.4570838E+00 ( 12.438eV) + 0.4537280E+00 ( 12.347eV) + 0.4342929E+00 ( 11.818eV) + 0.4291059E+00 ( 11.677eV) + 0.4159188E+00 ( 11.318eV) + 0.4109773E+00 ( 11.183eV) + 0.3996503E+00 ( 10.875eV) + 0.3841323E+00 ( 10.453eV) + 0.3593277E+00 ( 9.778eV) + 0.3571214E+00 ( 9.718eV) + 0.3378160E+00 ( 9.193eV) + 0.3278839E+00 ( 8.922eV) + 0.3164675E+00 ( 8.612eV) + 0.2978497E+00 ( 8.105eV) + 0.2974539E+00 ( 8.094eV) + 0.2832966E+00 ( 7.709eV) + 0.2784036E+00 ( 7.576eV) + 0.2528610E+00 ( 6.881eV) + 0.2272932E+00 ( 6.185eV) + 0.2057860E+00 ( 5.600eV) + 0.2021943E+00 ( 5.502eV) + 0.1884810E+00 ( 5.129eV) + 0.1730755E+00 ( 4.710eV) + 0.1587290E+00 ( 4.319eV) + 0.1361692E+00 ( 3.705eV) + -0.7321978E-01 ( -1.992eV) + -0.7752897E-01 ( -2.110eV) + -0.1293797E+00 ( -3.521eV) + -0.1513005E+00 ( -4.117eV) + -0.1520044E+00 ( -4.136eV) + -0.1760006E+00 ( -4.789eV) + -0.1816890E+00 ( -4.944eV) + -0.2469158E+00 ( -6.719eV) + -0.2515263E+00 ( -6.844eV) + -0.2812872E+00 ( -7.654eV) + -0.3033910E+00 ( -8.256eV) + -0.4065383E+00 ( -11.063eV) + + Total PSPW energy : -0.2088947212E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308839E+01 + main loop : 0.114088E+02 + epilogue : 0.376790E-01 + total : 0.145348E+02 + cputime/step: 0.160687E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.878062E-01 0.123671E-02 + dot products : 0.222071E+01 0.312776E-01 + geodesic : 0.199364E+01 0.280794E-01 + ffm_dgemm : 0.380517E+00 0.535939E-02 + fmf_dgemm : 0.163369E+01 0.230098E-01 + m_diagonalize : 0.371878E-01 0.523772E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.251718E+00 0.354532E-02 + local pseudopotentials : 0.617981E-03 0.870396E-05 + non-local pseudopotentials : 0.300512E+01 0.423256E-01 + hartree potentials : 0.109665E-01 0.154458E-03 + ion-ion interaction : 0.118837E+01 0.167377E-01 + structure factors : 0.945325E-01 0.133144E-02 + phase factors : 0.619888E-04 0.873082E-06 + masking and packing : 0.324082E+00 0.456453E-02 + queue fft : 0.326315E+01 0.459599E-01 + queue fft (serial) : 0.176827E+01 0.249053E-01 + queue fft (message passing): 0.122715E+01 0.172838E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995888832356 48.00000000000000 4.1111676438276845E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.115 gamma= 92.759 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503265 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:19:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003519E+03 -0.22677E-05 0.26718E-03 + 20 -0.2089003561E+03 -0.30294E-07 0.13066E-06 + 30 -0.2089003562E+03 -0.70008E-09 0.17444E-08 + 40 -0.2089003562E+03 -0.38122E-09 0.22028E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003562E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258033059E+02 ( 0.47042E+00/electron) + hartree energy : 0.4594873492E+02 ( 0.95727E+00/electron) + exc-corr energy : -0.5260367444E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009555742E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483751816E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454552621E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4209761955E+01 ( -0.87703E-01/electron) + V_Coul (planewave) : 0.9189746984E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6802729679E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478159868E+00 + + orbital energies: + 0.6141714E+00 ( 16.713eV) + 0.5946693E+00 ( 16.182eV) + 0.5784916E+00 ( 15.742eV) + 0.5675538E+00 ( 15.444eV) + 0.5561344E+00 ( 15.133eV) + 0.5354870E+00 ( 14.571eV) + 0.5242624E+00 ( 14.266eV) + 0.5205362E+00 ( 14.165eV) + 0.4951690E+00 ( 13.474eV) + 0.4877198E+00 ( 13.272eV) + 0.4715769E+00 ( 12.832eV) + 0.4568725E+00 ( 12.432eV) + 0.4537102E+00 ( 12.346eV) + 0.4336597E+00 ( 11.801eV) + 0.4291252E+00 ( 11.677eV) + 0.4154982E+00 ( 11.306eV) + 0.4107029E+00 ( 11.176eV) + 0.3993132E+00 ( 10.866eV) + 0.3838905E+00 ( 10.446eV) + 0.3587694E+00 ( 9.763eV) + 0.3567082E+00 ( 9.707eV) + 0.3374911E+00 ( 9.184eV) + 0.3277998E+00 ( 8.920eV) + 0.3159600E+00 ( 8.598eV) + 0.2973607E+00 ( 8.092eV) + 0.2972643E+00 ( 8.089eV) + 0.2831593E+00 ( 7.705eV) + 0.2782304E+00 ( 7.571eV) + 0.2527061E+00 ( 6.877eV) + 0.2271123E+00 ( 6.180eV) + 0.2054519E+00 ( 5.591eV) + 0.2019398E+00 ( 5.495eV) + 0.1881537E+00 ( 5.120eV) + 0.1725320E+00 ( 4.695eV) + 0.1586030E+00 ( 4.316eV) + 0.1355616E+00 ( 3.689eV) + -0.7322890E-01 ( -1.993eV) + -0.7778454E-01 ( -2.117eV) + -0.1293505E+00 ( -3.520eV) + -0.1515264E+00 ( -4.123eV) + -0.1523858E+00 ( -4.147eV) + -0.1762773E+00 ( -4.797eV) + -0.1821577E+00 ( -4.957eV) + -0.2469319E+00 ( -6.719eV) + -0.2517553E+00 ( -6.851eV) + -0.2813971E+00 ( -7.657eV) + -0.3037322E+00 ( -8.265eV) + -0.4066552E+00 ( -11.066eV) + + Total PSPW energy : -0.2089003562E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307698E+01 + main loop : 0.115559E+02 + epilogue : 0.368688E-01 + total : 0.146697E+02 + cputime/step: 0.156161E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.917974E-01 0.124050E-02 + dot products : 0.227393E+01 0.307288E-01 + geodesic : 0.198266E+01 0.267928E-01 + ffm_dgemm : 0.379359E+00 0.512647E-02 + fmf_dgemm : 0.156946E+01 0.212090E-01 + m_diagonalize : 0.371237E-01 0.501671E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262374E+00 0.354560E-02 + local pseudopotentials : 0.586033E-03 0.791936E-05 + non-local pseudopotentials : 0.302496E+01 0.408779E-01 + hartree potentials : 0.108871E-01 0.147124E-03 + ion-ion interaction : 0.118575E+01 0.160236E-01 + structure factors : 0.963597E-01 0.130216E-02 + phase factors : 0.669956E-04 0.905346E-06 + masking and packing : 0.340451E+00 0.460068E-02 + queue fft : 0.338453E+01 0.457369E-01 + queue fft (serial) : 0.184051E+01 0.248717E-01 + queue fft (message passing): 0.126727E+01 0.171253E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.560 -0.267 0.840 > + a2=< -0.081 10.956 0.040 > + a3=< -1.299 0.004 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.619 b= 10.956 c= 10.044 + alpha= 89.712 beta= 90.133 gamma= 92.709 + omega= 727.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62520672 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:19:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991521E+03 -0.11860E-05 0.23777E-03 + 20 -0.2088991544E+03 -0.18365E-07 0.61917E-07 + 30 -0.2088991544E+03 -0.76619E-09 0.88779E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991544E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2255575115E+02 ( 0.46991E+00/electron) + hartree energy : 0.4591654913E+02 ( 0.95659E+00/electron) + exc-corr energy : -0.5259865815E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009603452E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483486954E+03 ( 0.30906E+01/electron) + V_local (planewave) : -0.1454004523E+03 ( -0.30292E+01/electron) + V_nl (planewave) : -0.4204943207E+01 ( -0.87603E-01/electron) + V_Coul (planewave) : 0.9183309826E+02 ( 0.19132E+01/electron) + V_xc. (planewave) : -0.6802064694E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8479545028E+00 + + orbital energies: + 0.6137824E+00 ( 16.702eV) + 0.5945684E+00 ( 16.179eV) + 0.5783578E+00 ( 15.738eV) + 0.5675450E+00 ( 15.444eV) + 0.5558655E+00 ( 15.126eV) + 0.5356143E+00 ( 14.575eV) + 0.5237744E+00 ( 14.253eV) + 0.5202170E+00 ( 14.156eV) + 0.4947732E+00 ( 13.464eV) + 0.4874447E+00 ( 13.264eV) + 0.4708740E+00 ( 12.813eV) + 0.4567137E+00 ( 12.428eV) + 0.4536385E+00 ( 12.344eV) + 0.4330399E+00 ( 11.784eV) + 0.4290398E+00 ( 11.675eV) + 0.4151894E+00 ( 11.298eV) + 0.4105471E+00 ( 11.172eV) + 0.3988904E+00 ( 10.854eV) + 0.3836488E+00 ( 10.440eV) + 0.3583259E+00 ( 9.751eV) + 0.3563677E+00 ( 9.697eV) + 0.3373491E+00 ( 9.180eV) + 0.3275823E+00 ( 8.914eV) + 0.3156174E+00 ( 8.588eV) + 0.2972080E+00 ( 8.088eV) + 0.2970014E+00 ( 8.082eV) + 0.2831235E+00 ( 7.704eV) + 0.2780118E+00 ( 7.565eV) + 0.2524564E+00 ( 6.870eV) + 0.2268191E+00 ( 6.172eV) + 0.2050187E+00 ( 5.579eV) + 0.2018446E+00 ( 5.493eV) + 0.1879021E+00 ( 5.113eV) + 0.1721314E+00 ( 4.684eV) + 0.1585778E+00 ( 4.315eV) + 0.1350575E+00 ( 3.675eV) + -0.7326328E-01 ( -1.994eV) + -0.7810286E-01 ( -2.125eV) + -0.1293706E+00 ( -3.520eV) + -0.1518052E+00 ( -4.131eV) + -0.1528381E+00 ( -4.159eV) + -0.1765904E+00 ( -4.805eV) + -0.1826708E+00 ( -4.971eV) + -0.2469685E+00 ( -6.720eV) + -0.2520006E+00 ( -6.857eV) + -0.2815427E+00 ( -7.661eV) + -0.3041063E+00 ( -8.275eV) + -0.4067840E+00 ( -11.069eV) + + Total PSPW energy : -0.2088991544E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305594E+01 + main loop : 0.103178E+02 + epilogue : 0.381160E-01 + total : 0.134119E+02 + cputime/step: 0.158736E+00 ( 65 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.797257E-01 0.122655E-02 + dot products : 0.214303E+01 0.329697E-01 + geodesic : 0.189838E+01 0.292058E-01 + ffm_dgemm : 0.345567E+00 0.531642E-02 + fmf_dgemm : 0.143773E+01 0.221189E-01 + m_diagonalize : 0.334489E-01 0.514599E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.230353E+00 0.354389E-02 + local pseudopotentials : 0.618219E-03 0.951107E-05 + non-local pseudopotentials : 0.273337E+01 0.420518E-01 + hartree potentials : 0.988698E-02 0.152107E-03 + ion-ion interaction : 0.888907E+00 0.136755E-01 + structure factors : 0.797718E-01 0.122726E-02 + phase factors : 0.720024E-04 0.110773E-05 + masking and packing : 0.292776E+00 0.450424E-02 + queue fft : 0.298452E+01 0.459157E-01 + queue fft (serial) : 0.160896E+01 0.247532E-01 + queue fft (message passing): 0.112409E+01 0.172936E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:59 2011 <<< +warning: line search wanted E= -208.900346 found E= -208.896549 Flipped sign to alpha=-0.02 + + -------- + Step 184 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06182236 5.24513900 3.33361345 + 2 Si 14.0000 4.11638498 5.44203644 7.50719456 + 3 Si 14.0000 1.09378882 9.73309846 4.37995252 + 4 Si 14.0000 4.08441852 0.95407698 6.46085549 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79917896 7.61537096 8.96580403 + 7 Mg 12.0000 4.37902838 3.07180448 1.87500398 + 8 O 8.0000 1.00113745 8.18886934 1.87086689 + 9 O 8.0000 4.17706989 2.49830610 8.96994112 + 10 O 8.0000 3.57246320 6.66466518 4.34212723 + 11 O 8.0000 1.60574414 4.02251026 6.49868078 + 12 O 8.0000 1.60353344 4.40316977 0.47193180 + 13 O 8.0000 3.57467390 6.28400568 10.36887621 + 14 O 8.0000 1.72048163 1.35448017 2.72171677 + 15 O 8.0000 3.45772571 9.33269527 8.11909124 + 16 O 8.0000 4.51258771 10.30495354 3.95579085 + 17 O 8.0000 0.66561962 0.38222190 6.88501716 + 18 O 8.0000 -0.02057337 7.30331121 5.85600144 + 19 O 8.0000 5.19878070 3.38386424 4.98480657 + 20 H 1.0000 4.44594640 7.11876162 2.64422890 + 21 H 1.0000 0.73226094 3.56841382 8.19657911 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.115 gamma= 92.759 + omega= 727.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.115 gamma= 92.759 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503265 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003539E+03 -0.11865E-05 0.23789E-03 + 20 -0.2089003561E+03 -0.17765E-07 0.61425E-07 + 30 -0.2089003562E+03 -0.86206E-09 0.85041E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:20:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089003562E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258032945E+02 ( 0.47042E+00/electron) + hartree energy : 0.4594873400E+02 ( 0.95727E+00/electron) + exc-corr energy : -0.5260367563E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009555742E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483751901E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454552644E+03 ( -0.30303E+01/electron) + V_nl (planewave) : -0.4209766049E+01 ( -0.87703E-01/electron) + V_Coul (planewave) : 0.9189746799E+02 ( 0.19145E+01/electron) + V_xc. (planewave) : -0.6802729820E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478160032E+00 + + orbital energies: + 0.6141714E+00 ( 16.713eV) + 0.5946692E+00 ( 16.182eV) + 0.5784919E+00 ( 15.742eV) + 0.5675538E+00 ( 15.444eV) + 0.5561344E+00 ( 15.133eV) + 0.5354870E+00 ( 14.571eV) + 0.5242625E+00 ( 14.266eV) + 0.5205363E+00 ( 14.165eV) + 0.4951689E+00 ( 13.474eV) + 0.4877201E+00 ( 13.272eV) + 0.4715769E+00 ( 12.832eV) + 0.4568725E+00 ( 12.432eV) + 0.4537102E+00 ( 12.346eV) + 0.4336597E+00 ( 11.801eV) + 0.4291252E+00 ( 11.677eV) + 0.4154980E+00 ( 11.306eV) + 0.4107028E+00 ( 11.176eV) + 0.3993132E+00 ( 10.866eV) + 0.3838905E+00 ( 10.446eV) + 0.3587694E+00 ( 9.763eV) + 0.3567082E+00 ( 9.707eV) + 0.3374913E+00 ( 9.184eV) + 0.3277997E+00 ( 8.920eV) + 0.3159600E+00 ( 8.598eV) + 0.2973606E+00 ( 8.092eV) + 0.2972641E+00 ( 8.089eV) + 0.2831593E+00 ( 7.705eV) + 0.2782303E+00 ( 7.571eV) + 0.2527060E+00 ( 6.877eV) + 0.2271123E+00 ( 6.180eV) + 0.2054518E+00 ( 5.591eV) + 0.2019398E+00 ( 5.495eV) + 0.1881537E+00 ( 5.120eV) + 0.1725319E+00 ( 4.695eV) + 0.1586031E+00 ( 4.316eV) + 0.1355616E+00 ( 3.689eV) + -0.7322879E-01 ( -1.993eV) + -0.7778436E-01 ( -2.117eV) + -0.1293505E+00 ( -3.520eV) + -0.1515265E+00 ( -4.123eV) + -0.1523861E+00 ( -4.147eV) + -0.1762772E+00 ( -4.797eV) + -0.1821577E+00 ( -4.957eV) + -0.2469319E+00 ( -6.719eV) + -0.2517551E+00 ( -6.851eV) + -0.2813972E+00 ( -7.657eV) + -0.3037324E+00 ( -8.265eV) + -0.4066552E+00 ( -11.066eV) + + Total PSPW energy : -0.2089003562E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00123 -0.00530 0.01027 ) + 2 Si ( -0.00123 0.00530 -0.01027 ) + 3 Si ( 0.00308 0.00518 -0.00430 ) + 4 Si ( -0.00308 -0.00518 0.00430 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01063 0.00291 -0.00026 ) + 7 Mg ( 0.01063 -0.00291 0.00026 ) + 8 O ( 0.01336 0.00379 -0.00020 ) + 9 O ( -0.01336 -0.00379 0.00020 ) + 10 O ( 0.00294 0.00097 -0.00557 ) + 11 O ( -0.00294 -0.00097 0.00557 ) + 12 O ( 0.00271 -0.02063 -0.00803 ) + 13 O ( -0.00271 0.02063 0.00803 ) + 14 O ( -0.00103 0.00028 0.01451 ) + 15 O ( 0.00103 -0.00028 -0.01451 ) + 16 O ( -0.04559 -0.01811 0.01743 ) + 17 O ( 0.04559 0.01811 -0.01743 ) + 18 O ( 0.01083 0.00234 -0.01328 ) + 19 O ( -0.01083 -0.00234 0.01328 ) + 20 H ( 0.00329 0.01088 -0.00544 ) + 21 H ( -0.00329 -0.01088 0.00544 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.940438E-01 + |F|/nion = 0.447828E-02 + max|Fatom|= 0.520588E-01 ( 2.677eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04809 0.03232 -0.03103 ) + ( 0.04719 0.02069 -0.02542 ) + ( -0.02546 -0.02008 0.07852 ) + =================================================== + |S| = 0.12182E+00 + pressure = 0.491E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.143E+08 atm + + + dE/da = 0.04248 + dE/db = 0.02037 + dE/dc = 0.08186 + dE/dalpha = 0.26438 + dE/dbeta = 0.20909 + dE/dgamma = -0.32422 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306464E+01 + main loop : 0.150453E+02 + epilogue : 0.380189E-01 + total : 0.181480E+02 + cputime/step: 0.231466E+00 ( 65 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.106393E+00 0.163682E-02 + dot products : 0.243108E+01 0.374013E-01 + geodesic : 0.193742E+01 0.298065E-01 + ffm_dgemm : 0.344231E+00 0.529586E-02 + fmf_dgemm : 0.143598E+01 0.220920E-01 + m_diagonalize : 0.334988E-01 0.515366E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.231097E+00 0.355533E-02 + local pseudopotentials : 0.442410E-02 0.680630E-04 + non-local pseudopotentials : 0.313936E+01 0.482979E-01 + hartree potentials : 0.992823E-02 0.152742E-03 + ion-ion interaction : 0.184036E+01 0.283132E-01 + structure factors : 0.964751E-01 0.148423E-02 + phase factors : 0.669956E-04 0.103070E-05 + masking and packing : 0.307596E+00 0.473225E-02 + queue fft : 0.298784E+01 0.459667E-01 + queue fft (serial) : 0.161473E+01 0.248421E-01 + queue fft (message passing): 0.112286E+01 0.172747E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:20:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 184 -208.90035617 -1.2D-03 0.27935 0.09707 0.00039 0.00276 15121.8 + ok + + Forcing step in negative mode 1 eval=-1.9D+03 grad=-1.9D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-1.3D+00 grad=-2.3D-02 step= 1.7D-02 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.34 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:20:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966967712107 48.00000000000000 3.3032287893064449E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.529 -0.337 0.847 > + a2=< -0.083 10.950 0.042 > + a3=< -1.288 0.011 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.029 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.592 b= 10.950 c= 10.042 + alpha= 89.660 beta= 89.977 gamma= 93.339 + omega= 723.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62322345 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088899291E+03 -0.99591E-04 0.16731E-01 + 20 -0.2088901167E+03 -0.14217E-05 0.56056E-05 + 30 -0.2088901195E+03 -0.30423E-07 0.86109E-07 + 40 -0.2088901196E+03 -0.51674E-09 0.15872E-08 + 50 -0.2088901196E+03 -0.35091E-09 0.15508E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:20:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088901196E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2283556335E+02 ( 0.47574E+00/electron) + hartree energy : 0.4625136951E+02 ( 0.96357E+00/electron) + exc-corr energy : -0.5265433583E+02 ( -0.10970E+01/electron) + ion-ion energy : -0.2009143185E+03 ( -0.95673E+01/ion) + + kinetic (planewave) : 0.1486087378E+03 ( 0.30960E+01/electron) + V_local (planewave) : -0.1459537589E+03 ( -0.30407E+01/electron) + V_nl (planewave) : -0.4227813683E+01 ( -0.88079E-01/electron) + V_Coul (planewave) : 0.9250273902E+02 ( 0.19271E+01/electron) + V_xc. (planewave) : -0.6809434087E+02 ( -0.14186E+01/electron) + Virial Coefficient : -0.8463376805E+00 + + orbital energies: + 0.6181961E+00 ( 16.822eV) + 0.5971021E+00 ( 16.248eV) + 0.5794164E+00 ( 15.767eV) + 0.5680883E+00 ( 15.459eV) + 0.5594677E+00 ( 15.224eV) + 0.5355121E+00 ( 14.572eV) + 0.5292206E+00 ( 14.401eV) + 0.5240949E+00 ( 14.261eV) + 0.4992228E+00 ( 13.585eV) + 0.4908510E+00 ( 13.357eV) + 0.4787512E+00 ( 13.028eV) + 0.4592981E+00 ( 12.498eV) + 0.4544176E+00 ( 12.365eV) + 0.4395555E+00 ( 11.961eV) + 0.4297520E+00 ( 11.694eV) + 0.4189750E+00 ( 11.401eV) + 0.4126232E+00 ( 11.228eV) + 0.4032101E+00 ( 10.972eV) + 0.3862361E+00 ( 10.510eV) + 0.3632741E+00 ( 9.885eV) + 0.3603834E+00 ( 9.807eV) + 0.3391860E+00 ( 9.230eV) + 0.3304979E+00 ( 8.993eV) + 0.3192903E+00 ( 8.688eV) + 0.2999533E+00 ( 8.162eV) + 0.2990174E+00 ( 8.137eV) + 0.2838566E+00 ( 7.724eV) + 0.2801687E+00 ( 7.624eV) + 0.2550438E+00 ( 6.940eV) + 0.2299459E+00 ( 6.257eV) + 0.2090914E+00 ( 5.690eV) + 0.2033087E+00 ( 5.532eV) + 0.1906836E+00 ( 5.189eV) + 0.1767116E+00 ( 4.809eV) + 0.1596342E+00 ( 4.344eV) + 0.1400527E+00 ( 3.811eV) + -0.7257177E-01 ( -1.975eV) + -0.7494917E-01 ( -2.039eV) + -0.1281378E+00 ( -3.487eV) + -0.1483547E+00 ( -4.037eV) + -0.1488812E+00 ( -4.051eV) + -0.1733365E+00 ( -4.717eV) + -0.1774772E+00 ( -4.829eV) + -0.2466881E+00 ( -6.713eV) + -0.2494324E+00 ( -6.787eV) + -0.2801425E+00 ( -7.623eV) + -0.3008827E+00 ( -8.187eV) + -0.4054546E+00 ( -11.033eV) + + Total PSPW energy : -0.2088901196E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307732E+01 + main loop : 0.152921E+02 + epilogue : 0.363522E-01 + total : 0.184058E+02 + cputime/step: 0.160969E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116712E+00 0.122855E-02 + dot products : 0.310150E+01 0.326474E-01 + geodesic : 0.272734E+01 0.287089E-01 + ffm_dgemm : 0.500250E+00 0.526579E-02 + fmf_dgemm : 0.209096E+01 0.220101E-01 + m_diagonalize : 0.490162E-01 0.515960E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.336662E+00 0.354381E-02 + local pseudopotentials : 0.575066E-03 0.605332E-05 + non-local pseudopotentials : 0.406861E+01 0.428275E-01 + hartree potentials : 0.148835E-01 0.156669E-03 + ion-ion interaction : 0.148321E+01 0.156127E-01 + structure factors : 0.124923E+00 0.131497E-02 + phase factors : 0.603199E-04 0.634946E-06 + masking and packing : 0.424515E+00 0.446858E-02 + queue fft : 0.442344E+01 0.465625E-01 + queue fft (serial) : 0.237295E+01 0.249785E-01 + queue fft (message passing): 0.167336E+01 0.176143E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:20:36 2011 <<< + Line search: + step= 0.34 grad=-3.2D-02 hess= 1.8D-01 energy= -208.890120 mode=bracket + new step= 0.09 predicted energy= -208.901751 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:20:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.289 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.610 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.080 gamma= 92.907 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62455959 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088928859E+03 -0.54095E-04 0.92226E-02 + 20 -0.2088929878E+03 -0.80427E-06 0.29001E-05 + 30 -0.2088929894E+03 -0.17055E-07 0.47184E-07 + 40 -0.2088929895E+03 -0.68660E-09 0.82825E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:20:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088929895E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2264771758E+02 ( 0.47183E+00/electron) + hartree energy : 0.4602042760E+02 ( 0.95876E+00/electron) + exc-corr energy : -0.5261558718E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009477661E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1484224503E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455641055E+03 ( -0.30326E+01/electron) + V_nl (planewave) : -0.4208408543E+01 ( -0.87675E-01/electron) + V_Coul (planewave) : 0.9204085520E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6804307387E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8474104319E+00 + + orbital energies: + 0.6151413E+00 ( 16.739eV) + 0.5954828E+00 ( 16.204eV) + 0.5783699E+00 ( 15.738eV) + 0.5674685E+00 ( 15.442eV) + 0.5571465E+00 ( 15.161eV) + 0.5360773E+00 ( 14.588eV) + 0.5255674E+00 ( 14.302eV) + 0.5217250E+00 ( 14.197eV) + 0.4960221E+00 ( 13.498eV) + 0.4883682E+00 ( 13.289eV) + 0.4734473E+00 ( 12.883eV) + 0.4575447E+00 ( 12.451eV) + 0.4538072E+00 ( 12.349eV) + 0.4350913E+00 ( 11.840eV) + 0.4292434E+00 ( 11.680eV) + 0.4165793E+00 ( 11.336eV) + 0.4113049E+00 ( 11.192eV) + 0.4002732E+00 ( 10.892eV) + 0.3844683E+00 ( 10.462eV) + 0.3598913E+00 ( 9.793eV) + 0.3577593E+00 ( 9.735eV) + 0.3380033E+00 ( 9.198eV) + 0.3285969E+00 ( 8.942eV) + 0.3168995E+00 ( 8.623eV) + 0.2981386E+00 ( 8.113eV) + 0.2977642E+00 ( 8.103eV) + 0.2833946E+00 ( 7.712eV) + 0.2786195E+00 ( 7.582eV) + 0.2532188E+00 ( 6.890eV) + 0.2277901E+00 ( 6.199eV) + 0.2062558E+00 ( 5.613eV) + 0.2023564E+00 ( 5.506eV) + 0.1889472E+00 ( 5.142eV) + 0.1737284E+00 ( 4.727eV) + 0.1589848E+00 ( 4.326eV) + 0.1368719E+00 ( 3.725eV) + -0.7314204E-01 ( -1.990eV) + -0.7716682E-01 ( -2.100eV) + -0.1291120E+00 ( -3.513eV) + -0.1508806E+00 ( -4.106eV) + -0.1513969E+00 ( -4.120eV) + -0.1754950E+00 ( -4.776eV) + -0.1809336E+00 ( -4.923eV) + -0.2468620E+00 ( -6.718eV) + -0.2511532E+00 ( -6.834eV) + -0.2810998E+00 ( -7.649eV) + -0.3029580E+00 ( -8.244eV) + -0.4062906E+00 ( -11.056eV) + + Total PSPW energy : -0.2088929895E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306416E+01 + main loop : 0.130486E+02 + epilogue : 0.411291E-01 + total : 0.161539E+02 + cputime/step: 0.153513E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104635E+00 0.123100E-02 + dot products : 0.254069E+01 0.298905E-01 + geodesic : 0.251307E+01 0.295655E-01 + ffm_dgemm : 0.467371E+00 0.549848E-02 + fmf_dgemm : 0.189444E+01 0.222875E-01 + m_diagonalize : 0.453959E-01 0.534069E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.302134E+00 0.355451E-02 + local pseudopotentials : 0.578880E-03 0.681036E-05 + non-local pseudopotentials : 0.320266E+01 0.376783E-01 + hartree potentials : 0.124023E-01 0.145909E-03 + ion-ion interaction : 0.119671E+01 0.140790E-01 + structure factors : 0.977426E-01 0.114991E-02 + phase factors : 0.648499E-04 0.762939E-06 + masking and packing : 0.399114E+00 0.469545E-02 + queue fft : 0.391086E+01 0.460101E-01 + queue fft (serial) : 0.213867E+01 0.251608E-01 + queue fft (message passing): 0.146350E+01 0.172177E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:20:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:20:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995851365139 48.00000000000001 4.1486348607122636E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.796 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992385E+03 -0.46389E-05 0.63501E-03 + 20 -0.2088992473E+03 -0.66445E-07 0.27748E-06 + 30 -0.2088992474E+03 -0.15345E-08 0.44963E-08 + 40 -0.2088992474E+03 -0.83486E-09 0.18442E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:21:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992474E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259796724E+02 ( 0.47079E+00/electron) + hartree energy : 0.4596808076E+02 ( 0.95767E+00/electron) + exc-corr energy : -0.5260683890E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009538019E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483899373E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454849860E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4211638673E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9193616153E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803150690E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477122664E+00 + + orbital energies: + 0.6143609E+00 ( 16.718eV) + 0.5949076E+00 ( 16.188eV) + 0.5783250E+00 ( 15.737eV) + 0.5674545E+00 ( 15.441eV) + 0.5564527E+00 ( 15.142eV) + 0.5359998E+00 ( 14.585eV) + 0.5246374E+00 ( 14.276eV) + 0.5208546E+00 ( 14.173eV) + 0.4952871E+00 ( 13.478eV) + 0.4877339E+00 ( 13.272eV) + 0.4718625E+00 ( 12.840eV) + 0.4570018E+00 ( 12.436eV) + 0.4537035E+00 ( 12.346eV) + 0.4339932E+00 ( 11.810eV) + 0.4290644E+00 ( 11.676eV) + 0.4158394E+00 ( 11.316eV) + 0.4109364E+00 ( 11.182eV) + 0.3994908E+00 ( 10.871eV) + 0.3840569E+00 ( 10.451eV) + 0.3590755E+00 ( 9.771eV) + 0.3569794E+00 ( 9.714eV) + 0.3376583E+00 ( 9.188eV) + 0.3279116E+00 ( 8.923eV) + 0.3163018E+00 ( 8.607eV) + 0.2976672E+00 ( 8.100eV) + 0.2974279E+00 ( 8.093eV) + 0.2833165E+00 ( 7.709eV) + 0.2782921E+00 ( 7.573eV) + 0.2528001E+00 ( 6.879eV) + 0.2271449E+00 ( 6.181eV) + 0.2056296E+00 ( 5.596eV) + 0.2021011E+00 ( 5.499eV) + 0.1884173E+00 ( 5.127eV) + 0.1728305E+00 ( 4.703eV) + 0.1588164E+00 ( 4.322eV) + 0.1359539E+00 ( 3.700eV) + -0.7317034E-01 ( -1.991eV) + -0.7761430E-01 ( -2.112eV) + -0.1292880E+00 ( -3.518eV) + -0.1513495E+00 ( -4.118eV) + -0.1521219E+00 ( -4.139eV) + -0.1760638E+00 ( -4.791eV) + -0.1818406E+00 ( -4.948eV) + -0.2468856E+00 ( -6.718eV) + -0.2515970E+00 ( -6.846eV) + -0.2813080E+00 ( -7.655eV) + -0.3035223E+00 ( -8.259eV) + -0.4065412E+00 ( -11.063eV) + + Total PSPW energy : -0.2088992474E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.314245E+01 + main loop : 0.118752E+02 + epilogue : 0.370100E-01 + total : 0.150546E+02 + cputime/step: 0.160475E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.908284E-01 0.122741E-02 + dot products : 0.241435E+01 0.326263E-01 + geodesic : 0.206427E+01 0.278956E-01 + ffm_dgemm : 0.393908E+00 0.532308E-02 + fmf_dgemm : 0.163146E+01 0.220467E-01 + m_diagonalize : 0.382473E-01 0.516856E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262366E+00 0.354549E-02 + local pseudopotentials : 0.605106E-03 0.817711E-05 + non-local pseudopotentials : 0.316958E+01 0.428322E-01 + hartree potentials : 0.110977E-01 0.149969E-03 + ion-ion interaction : 0.118584E+01 0.160248E-01 + structure factors : 0.987353E-01 0.133426E-02 + phase factors : 0.708103E-04 0.956896E-06 + masking and packing : 0.333482E+00 0.450651E-02 + queue fft : 0.340999E+01 0.460810E-01 + queue fft (serial) : 0.183682E+01 0.248219E-01 + queue fft (message passing): 0.128590E+01 0.173770E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:21:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:21:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995897419681 47.99999999999999 4.1025803191985233E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.269 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.710 beta= 90.124 gamma= 92.721 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515174 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:21:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996429E+03 -0.22510E-05 0.29649E-03 + 20 -0.2088996471E+03 -0.30068E-07 0.13446E-06 + 30 -0.2088996471E+03 -0.59596E-09 0.17814E-08 + 40 -0.2088996471E+03 -0.51706E-09 0.26210E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:21:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996471E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256407435E+02 ( 0.47008E+00/electron) + hartree energy : 0.4592899148E+02 ( 0.95685E+00/electron) + exc-corr energy : -0.5260019418E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009572272E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483570141E+03 ( 0.30908E+01/electron) + V_local (planewave) : -0.1454218195E+03 ( -0.30296E+01/electron) + V_nl (planewave) : -0.4206411775E+01 ( -0.87634E-01/electron) + V_Coul (planewave) : 0.9185798297E+02 ( 0.19137E+01/electron) + V_xc. (planewave) : -0.6802269140E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8479069258E+00 + + orbital energies: + 0.6139223E+00 ( 16.706eV) + 0.5945538E+00 ( 16.179eV) + 0.5784109E+00 ( 15.739eV) + 0.5675127E+00 ( 15.443eV) + 0.5559392E+00 ( 15.128eV) + 0.5355276E+00 ( 14.573eV) + 0.5239751E+00 ( 14.258eV) + 0.5203190E+00 ( 14.159eV) + 0.4949022E+00 ( 13.467eV) + 0.4875122E+00 ( 13.266eV) + 0.4711630E+00 ( 12.821eV) + 0.4567275E+00 ( 12.428eV) + 0.4536522E+00 ( 12.345eV) + 0.4332933E+00 ( 11.791eV) + 0.4290726E+00 ( 11.676eV) + 0.4152664E+00 ( 11.300eV) + 0.4105974E+00 ( 11.173eV) + 0.3990462E+00 ( 10.859eV) + 0.3837313E+00 ( 10.442eV) + 0.3584907E+00 ( 9.755eV) + 0.3564713E+00 ( 9.700eV) + 0.3373899E+00 ( 9.181eV) + 0.3276308E+00 ( 8.915eV) + 0.3157515E+00 ( 8.592eV) + 0.2972474E+00 ( 8.089eV) + 0.2971173E+00 ( 8.085eV) + 0.2831094E+00 ( 7.704eV) + 0.2781106E+00 ( 7.568eV) + 0.2525537E+00 ( 6.872eV) + 0.2269237E+00 ( 6.175eV) + 0.2052085E+00 ( 5.584eV) + 0.2018703E+00 ( 5.493eV) + 0.1879989E+00 ( 5.116eV) + 0.1722892E+00 ( 4.688eV) + 0.1585350E+00 ( 4.314eV) + 0.1352725E+00 ( 3.681eV) + -0.7328467E-01 ( -1.994eV) + -0.7797984E-01 ( -2.122eV) + -0.1294353E+00 ( -3.522eV) + -0.1517087E+00 ( -4.128eV) + -0.1526632E+00 ( -4.154eV) + -0.1764777E+00 ( -4.802eV) + -0.1824727E+00 ( -4.965eV) + -0.2469692E+00 ( -6.720eV) + -0.2519085E+00 ( -6.855eV) + -0.2814899E+00 ( -7.660eV) + -0.3039288E+00 ( -8.270eV) + -0.4067402E+00 ( -11.068eV) + + Total PSPW energy : -0.2088996471E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307431E+01 + main loop : 0.116719E+02 + epilogue : 0.360079E-01 + total : 0.147822E+02 + cputime/step: 0.159889E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.899022E-01 0.123154E-02 + dot products : 0.235799E+01 0.323012E-01 + geodesic : 0.200677E+01 0.274900E-01 + ffm_dgemm : 0.380907E+00 0.521791E-02 + fmf_dgemm : 0.158763E+01 0.217484E-01 + m_diagonalize : 0.371165E-01 0.508446E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258795E+00 0.354514E-02 + local pseudopotentials : 0.591993E-03 0.810950E-05 + non-local pseudopotentials : 0.311306E+01 0.426447E-01 + hartree potentials : 0.109372E-01 0.149825E-03 + ion-ion interaction : 0.118616E+01 0.162487E-01 + structure factors : 0.976193E-01 0.133725E-02 + phase factors : 0.660419E-04 0.904684E-06 + masking and packing : 0.329349E+00 0.451162E-02 + queue fft : 0.335904E+01 0.460143E-01 + queue fft (serial) : 0.181012E+01 0.247962E-01 + queue fft (message passing): 0.126691E+01 0.173549E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:21:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:21:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995418634963 48.00000000000000 4.5813650366710590E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.796 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:21:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992601E+03 -0.22158E-05 0.28774E-03 + 20 -0.2088992642E+03 -0.29805E-07 0.13427E-06 + 30 -0.2088992643E+03 -0.59477E-09 0.17392E-08 + 40 -0.2088992643E+03 -0.39144E-09 0.24032E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:21:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992643E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259858515E+02 ( 0.47080E+00/electron) + hartree energy : 0.4596559678E+02 ( 0.95762E+00/electron) + exc-corr energy : -0.5260668039E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009568627E+03 ( -0.95694E+01/ion) + + kinetic (planewave) : 0.1483891105E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454789733E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4211455097E+01 ( -0.87739E-01/electron) + V_Coul (planewave) : 0.9193119356E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803129045E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477072537E+00 + + orbital energies: + 0.6143633E+00 ( 16.718eV) + 0.5949249E+00 ( 16.189eV) + 0.5783194E+00 ( 15.737eV) + 0.5674718E+00 ( 15.442eV) + 0.5564563E+00 ( 15.142eV) + 0.5360052E+00 ( 14.586eV) + 0.5246396E+00 ( 14.276eV) + 0.5208652E+00 ( 14.174eV) + 0.4952917E+00 ( 13.478eV) + 0.4877511E+00 ( 13.272eV) + 0.4718694E+00 ( 12.840eV) + 0.4570156E+00 ( 12.436eV) + 0.4536868E+00 ( 12.346eV) + 0.4340010E+00 ( 11.810eV) + 0.4290675E+00 ( 11.676eV) + 0.4158387E+00 ( 11.316eV) + 0.4109364E+00 ( 11.182eV) + 0.3994879E+00 ( 10.871eV) + 0.3840634E+00 ( 10.451eV) + 0.3590638E+00 ( 9.771eV) + 0.3569812E+00 ( 9.714eV) + 0.3376671E+00 ( 9.188eV) + 0.3279274E+00 ( 8.923eV) + 0.3163036E+00 ( 8.607eV) + 0.2976636E+00 ( 8.100eV) + 0.2974200E+00 ( 8.093eV) + 0.2833405E+00 ( 7.710eV) + 0.2783142E+00 ( 7.573eV) + 0.2527987E+00 ( 6.879eV) + 0.2271521E+00 ( 6.181eV) + 0.2056195E+00 ( 5.595eV) + 0.2021037E+00 ( 5.500eV) + 0.1884131E+00 ( 5.127eV) + 0.1728707E+00 ( 4.704eV) + 0.1588302E+00 ( 4.322eV) + 0.1359362E+00 ( 3.699eV) + -0.7315941E-01 ( -1.991eV) + -0.7761690E-01 ( -2.112eV) + -0.1292663E+00 ( -3.518eV) + -0.1513381E+00 ( -4.118eV) + -0.1521166E+00 ( -4.139eV) + -0.1760335E+00 ( -4.790eV) + -0.1818240E+00 ( -4.948eV) + -0.2468813E+00 ( -6.718eV) + -0.2515968E+00 ( -6.846eV) + -0.2813016E+00 ( -7.655eV) + -0.3035114E+00 ( -8.259eV) + -0.4065222E+00 ( -11.062eV) + + Total PSPW energy : -0.2088992643E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308103E+01 + main loop : 0.115240E+02 + epilogue : 0.370998E-01 + total : 0.146421E+02 + cputime/step: 0.160055E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.894485E-01 0.124234E-02 + dot products : 0.231142E+01 0.321031E-01 + geodesic : 0.195699E+01 0.271804E-01 + ffm_dgemm : 0.380342E+00 0.528252E-02 + fmf_dgemm : 0.158389E+01 0.219984E-01 + m_diagonalize : 0.372269E-01 0.517040E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255616E+00 0.355022E-02 + local pseudopotentials : 0.602007E-03 0.836121E-05 + non-local pseudopotentials : 0.307586E+01 0.427202E-01 + hartree potentials : 0.110042E-01 0.152836E-03 + ion-ion interaction : 0.118555E+01 0.164659E-01 + structure factors : 0.975003E-01 0.135417E-02 + phase factors : 0.677109E-04 0.940429E-06 + masking and packing : 0.323334E+00 0.449075E-02 + queue fft : 0.330361E+01 0.458835E-01 + queue fft (serial) : 0.178339E+01 0.247693E-01 + queue fft (message passing): 0.124300E+01 0.172639E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:21:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:21:36 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.796 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491389 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:21:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992966E+03 -0.21528E-07 0.41640E-05 + 20 -0.2088992966E+03 -0.39576E-09 0.12740E-08 + 30 -0.2088992966E+03 -0.17427E-09 0.10371E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:21:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992966E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259979457E+02 ( 0.47083E+00/electron) + hartree energy : 0.4596060132E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260635390E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009629811E+03 ( -0.95697E+01/ion) + + kinetic (planewave) : 0.1483873956E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454669009E+03 ( -0.30306E+01/electron) + V_nl (planewave) : -0.4211057636E+01 ( -0.87730E-01/electron) + V_Coul (planewave) : 0.9192120263E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6803084514E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476973433E+00 + + orbital energies: + 0.6143679E+00 ( 16.718eV) + 0.5949585E+00 ( 16.190eV) + 0.5783071E+00 ( 15.737eV) + 0.5675053E+00 ( 15.443eV) + 0.5564634E+00 ( 15.142eV) + 0.5360158E+00 ( 14.586eV) + 0.5246437E+00 ( 14.276eV) + 0.5208858E+00 ( 14.174eV) + 0.4953012E+00 ( 13.478eV) + 0.4877849E+00 ( 13.273eV) + 0.4718837E+00 ( 12.841eV) + 0.4570430E+00 ( 12.437eV) + 0.4536528E+00 ( 12.345eV) + 0.4340168E+00 ( 11.810eV) + 0.4290735E+00 ( 11.676eV) + 0.4158371E+00 ( 11.316eV) + 0.4109362E+00 ( 11.182eV) + 0.3994813E+00 ( 10.871eV) + 0.3840760E+00 ( 10.451eV) + 0.3590406E+00 ( 9.770eV) + 0.3569841E+00 ( 9.714eV) + 0.3376842E+00 ( 9.189eV) + 0.3279589E+00 ( 8.924eV) + 0.3163068E+00 ( 8.607eV) + 0.2976563E+00 ( 8.100eV) + 0.2974038E+00 ( 8.093eV) + 0.2833883E+00 ( 7.711eV) + 0.2783588E+00 ( 7.575eV) + 0.2527954E+00 ( 6.879eV) + 0.2271665E+00 ( 6.182eV) + 0.2055995E+00 ( 5.595eV) + 0.2021085E+00 ( 5.500eV) + 0.1884044E+00 ( 5.127eV) + 0.1729517E+00 ( 4.706eV) + 0.1588575E+00 ( 4.323eV) + 0.1359009E+00 ( 3.698eV) + -0.7313858E-01 ( -1.990eV) + -0.7762272E-01 ( -2.112eV) + -0.1292237E+00 ( -3.516eV) + -0.1513155E+00 ( -4.118eV) + -0.1521060E+00 ( -4.139eV) + -0.1759731E+00 ( -4.789eV) + -0.1817905E+00 ( -4.947eV) + -0.2468734E+00 ( -6.718eV) + -0.2515968E+00 ( -6.846eV) + -0.2812889E+00 ( -7.654eV) + -0.3034894E+00 ( -8.258eV) + -0.4064842E+00 ( -11.061eV) + + Total PSPW energy : -0.2088992966E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224391E+00 + main loop : 0.803920E+01 + epilogue : 0.378671E-01 + total : 0.830146E+01 + cputime/step: 0.164065E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.611653E-01 0.124827E-02 + dot products : 0.160989E+01 0.328548E-01 + geodesic : 0.141065E+01 0.287889E-01 + ffm_dgemm : 0.257719E+00 0.525956E-02 + fmf_dgemm : 0.106509E+01 0.217366E-01 + m_diagonalize : 0.246568E-01 0.503199E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173632E+00 0.354352E-02 + local pseudopotentials : 0.585079E-03 0.119404E-04 + non-local pseudopotentials : 0.209918E+01 0.428403E-01 + hartree potentials : 0.742126E-02 0.151454E-03 + ion-ion interaction : 0.890682E+00 0.181772E-01 + structure factors : 0.700762E-01 0.143013E-02 + phase factors : 0.669956E-04 0.136726E-05 + masking and packing : 0.223532E+00 0.456189E-02 + queue fft : 0.225126E+01 0.459442E-01 + queue fft (serial) : 0.121504E+01 0.247967E-01 + queue fft (message passing): 0.847179E+00 0.172894E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:21:45 2011 <<< +warning: line search wanted E= -208.901751 found E= -208.892989 Giving up search, set alpha= 0.01 + + -------- + Step 185 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06189409 5.24430311 3.33424331 + 2 Si 14.0000 4.11564275 5.44082503 7.50682450 + 3 Si 14.0000 1.09390624 9.73253984 4.37976095 + 4 Si 14.0000 4.08363060 0.95258830 6.46130686 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79890832 7.61467564 8.96578123 + 7 Mg 12.0000 4.37862852 3.07045250 1.87528659 + 8 O 8.0000 1.00127048 8.18818567 1.87111695 + 9 O 8.0000 4.17626635 2.49694246 8.96995086 + 10 O 8.0000 3.57203403 6.66321565 4.34243542 + 11 O 8.0000 1.60550280 4.02191249 6.49863239 + 12 O 8.0000 1.60360454 4.40237469 0.47230445 + 13 O 8.0000 3.57393230 6.28275344 10.36876337 + 14 O 8.0000 1.72012268 1.35419487 2.72254486 + 15 O 8.0000 3.45741416 9.33093327 8.11852295 + 16 O 8.0000 4.51125359 10.30295264 3.95642235 + 17 O 8.0000 0.66628325 0.38217549 6.88464546 + 18 O 8.0000 -0.02013746 7.30322293 5.85549337 + 19 O 8.0000 5.19767430 3.38190520 4.98557444 + 20 H 1.0000 4.44422309 7.11703038 2.64255153 + 21 H 1.0000 0.73331375 3.56809776 8.19851628 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.777 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:21:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.777 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497323 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:21:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089065509E+03 -0.30932E-06 0.32052E-04 + 20 -0.2089065515E+03 -0.35877E-08 0.18616E-07 + 30 -0.2089065515E+03 -0.73705E-09 0.10653E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:21:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089065515E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258821007E+02 ( 0.47059E+00/electron) + hartree energy : 0.4596465628E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260658600E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009547030E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483990087E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1454892496E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4219677878E+01 ( -0.87910E-01/electron) + V_Coul (planewave) : 0.9192931256E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6803118369E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477873251E+00 + + orbital energies: + 0.6141999E+00 ( 16.713eV) + 0.5947808E+00 ( 16.185eV) + 0.5783790E+00 ( 15.739eV) + 0.5674178E+00 ( 15.440eV) + 0.5562147E+00 ( 15.135eV) + 0.5355353E+00 ( 14.573eV) + 0.5243460E+00 ( 14.268eV) + 0.5206710E+00 ( 14.168eV) + 0.4951348E+00 ( 13.473eV) + 0.4877602E+00 ( 13.273eV) + 0.4717429E+00 ( 12.837eV) + 0.4569361E+00 ( 12.434eV) + 0.4536447E+00 ( 12.344eV) + 0.4337691E+00 ( 11.804eV) + 0.4291450E+00 ( 11.678eV) + 0.4156438E+00 ( 11.310eV) + 0.4107998E+00 ( 11.179eV) + 0.3993983E+00 ( 10.868eV) + 0.3839879E+00 ( 10.449eV) + 0.3588965E+00 ( 9.766eV) + 0.3568462E+00 ( 9.710eV) + 0.3375232E+00 ( 9.185eV) + 0.3278610E+00 ( 8.922eV) + 0.3161057E+00 ( 8.602eV) + 0.2973769E+00 ( 8.092eV) + 0.2973531E+00 ( 8.091eV) + 0.2832093E+00 ( 7.707eV) + 0.2782920E+00 ( 7.573eV) + 0.2527925E+00 ( 6.879eV) + 0.2270429E+00 ( 6.178eV) + 0.2055278E+00 ( 5.593eV) + 0.2019835E+00 ( 5.496eV) + 0.1882632E+00 ( 5.123eV) + 0.1726947E+00 ( 4.699eV) + 0.1587024E+00 ( 4.319eV) + 0.1357443E+00 ( 3.694eV) + -0.7313458E-01 ( -1.990eV) + -0.7763641E-01 ( -2.113eV) + -0.1292694E+00 ( -3.518eV) + -0.1513727E+00 ( -4.119eV) + -0.1521874E+00 ( -4.141eV) + -0.1761346E+00 ( -4.793eV) + -0.1819619E+00 ( -4.951eV) + -0.2468444E+00 ( -6.717eV) + -0.2516101E+00 ( -6.847eV) + -0.2813065E+00 ( -7.655eV) + -0.3035955E+00 ( -8.261eV) + -0.4065640E+00 ( -11.063eV) + + Total PSPW energy : -0.2089065515E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00092 -0.00519 0.01000 ) + 2 Si ( -0.00092 0.00519 -0.01000 ) + 3 Si ( 0.00227 0.00559 -0.00557 ) + 4 Si ( -0.00227 -0.00559 0.00557 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01073 0.00285 -0.00034 ) + 7 Mg ( 0.01073 -0.00285 0.00034 ) + 8 O ( 0.01666 0.00209 0.00548 ) + 9 O ( -0.01666 -0.00209 -0.00548 ) + 10 O ( 0.00767 -0.00152 0.00197 ) + 11 O ( -0.00767 0.00152 -0.00197 ) + 12 O ( 0.00256 -0.02082 -0.00751 ) + 13 O ( -0.00256 0.02082 0.00751 ) + 14 O ( 0.00331 -0.00212 0.02143 ) + 15 O ( -0.00331 0.00212 -0.02143 ) + 16 O ( -0.04109 -0.02031 0.02472 ) + 17 O ( 0.04109 0.02031 -0.02472 ) + 18 O ( 0.00854 0.00359 -0.01682 ) + 19 O ( -0.00854 -0.00359 0.01682 ) + 20 H ( 0.00343 0.01086 -0.00525 ) + 21 H ( -0.00343 -0.01086 0.00525 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.990452E-01 + |F|/nion = 0.471644E-02 + max|Fatom|= 0.520779E-01 ( 2.678eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04712 0.03205 -0.03156 ) + ( 0.04685 0.02083 -0.02503 ) + ( -0.02655 -0.01979 0.07777 ) + =================================================== + |S| = 0.12101E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04137 + dE/db = 0.02052 + dE/dc = 0.08118 + dE/dalpha = 0.26080 + dE/dbeta = 0.21541 + dE/dgamma = -0.32172 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307664E+01 + main loop : 0.130035E+02 + epilogue : 0.392120E-01 + total : 0.161193E+02 + cputime/step: 0.236427E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.933390E-01 0.169707E-02 + dot products : 0.182343E+01 0.331532E-01 + geodesic : 0.148689E+01 0.270344E-01 + ffm_dgemm : 0.286863E+00 0.521568E-02 + fmf_dgemm : 0.114448E+01 0.208087E-01 + m_diagonalize : 0.284703E-01 0.517641E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.195127E+00 0.354776E-02 + local pseudopotentials : 0.467801E-02 0.850547E-04 + non-local pseudopotentials : 0.240667E+01 0.437576E-01 + hartree potentials : 0.808501E-02 0.147000E-03 + ion-ion interaction : 0.185119E+01 0.336581E-01 + structure factors : 0.864968E-01 0.157267E-02 + phase factors : 0.600815E-04 0.109239E-05 + masking and packing : 0.262636E+00 0.477519E-02 + queue fft : 0.245193E+01 0.445805E-01 + queue fft (serial) : 0.136831E+01 0.248784E-01 + queue fft (message passing): 0.886052E+00 0.161100E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:22:01 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 185 -208.90655151 -6.2D-03 0.29939 0.10602 0.00028 0.00208 15225.3 + ok + + Forcing step in negative mode 1 eval=-2.2D+03 grad=-4.4D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-1.4D+00 grad=-2.6D-02 step= 1.9D-02 + Restricting overall step due to large component. alpha= 0.40 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:22:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958921518059 48.00000000000000 4.1078481940814981E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.523 -0.345 0.849 > + a2=< -0.084 10.949 0.043 > + a3=< -1.287 0.012 9.959 > + reciprocal: b1=< 0.948 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.587 b= 10.950 c= 10.042 + alpha= 89.654 beta= 89.949 gamma= 93.404 + omega= 723.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62283939 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:22:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088868837E+03 -0.11122E-03 0.19811E-01 + 20 -0.2088870939E+03 -0.15637E-05 0.60677E-05 + 30 -0.2088870969E+03 -0.32148E-07 0.88494E-07 + 40 -0.2088870969E+03 -0.55670E-09 0.17519E-08 + 50 -0.2088870969E+03 -0.37721E-09 0.17021E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:22:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088870969E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2287866939E+02 ( 0.47664E+00/electron) + hartree energy : 0.4629158227E+02 ( 0.96441E+00/electron) + exc-corr energy : -0.5266323035E+02 ( -0.10972E+01/electron) + ion-ion energy : -0.2009169980E+03 ( -0.95675E+01/ion) + + kinetic (planewave) : 0.1486473551E+03 ( 0.30968E+01/electron) + V_local (planewave) : -0.1460183604E+03 ( -0.30420E+01/electron) + V_nl (planewave) : -0.4227445513E+01 ( -0.88072E-01/electron) + V_Coul (planewave) : 0.9258316455E+02 ( 0.19288E+01/electron) + V_xc. (planewave) : -0.6810604434E+02 ( -0.14189E+01/electron) + Virial Coefficient : -0.8460876121E+00 + + orbital energies: + 0.6189641E+00 ( 16.843eV) + 0.5969578E+00 ( 16.244eV) + 0.5798081E+00 ( 15.778eV) + 0.5683301E+00 ( 15.465eV) + 0.5599143E+00 ( 15.236eV) + 0.5356603E+00 ( 14.576eV) + 0.5298756E+00 ( 14.419eV) + 0.5247448E+00 ( 14.279eV) + 0.4997460E+00 ( 13.599eV) + 0.4914194E+00 ( 13.372eV) + 0.4798852E+00 ( 13.058eV) + 0.4594438E+00 ( 12.502eV) + 0.4547551E+00 ( 12.375eV) + 0.4407898E+00 ( 11.995eV) + 0.4300255E+00 ( 11.702eV) + 0.4193963E+00 ( 11.412eV) + 0.4130971E+00 ( 11.241eV) + 0.4039066E+00 ( 10.991eV) + 0.3866785E+00 ( 10.522eV) + 0.3641038E+00 ( 9.908eV) + 0.3606992E+00 ( 9.815eV) + 0.3395242E+00 ( 9.239eV) + 0.3308598E+00 ( 9.003eV) + 0.3198200E+00 ( 8.703eV) + 0.3003747E+00 ( 8.174eV) + 0.2991883E+00 ( 8.141eV) + 0.2840177E+00 ( 7.729eV) + 0.2809031E+00 ( 7.644eV) + 0.2555414E+00 ( 6.954eV) + 0.2305051E+00 ( 6.272eV) + 0.2096654E+00 ( 5.705eV) + 0.2034993E+00 ( 5.538eV) + 0.1910947E+00 ( 5.200eV) + 0.1776302E+00 ( 4.834eV) + 0.1596946E+00 ( 4.346eV) + 0.1408107E+00 ( 3.832eV) + -0.7246290E-01 ( -1.972eV) + -0.7435810E-01 ( -2.023eV) + -0.1281289E+00 ( -3.487eV) + -0.1476962E+00 ( -4.019eV) + -0.1484601E+00 ( -4.040eV) + -0.1729285E+00 ( -4.706eV) + -0.1767152E+00 ( -4.809eV) + -0.2467039E+00 ( -6.713eV) + -0.2489498E+00 ( -6.774eV) + -0.2800380E+00 ( -7.620eV) + -0.3002480E+00 ( -8.170eV) + -0.4053064E+00 ( -11.029eV) + + Total PSPW energy : -0.2088870969E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.311775E+01 + main loop : 0.147310E+02 + epilogue : 0.368900E-01 + total : 0.178856E+02 + cputime/step: 0.156712E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115978E+00 0.123380E-02 + dot products : 0.284184E+01 0.302323E-01 + geodesic : 0.265649E+01 0.282605E-01 + ffm_dgemm : 0.497899E+00 0.529680E-02 + fmf_dgemm : 0.205184E+01 0.218281E-01 + m_diagonalize : 0.485687E-01 0.516689E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.334290E+00 0.355628E-02 + local pseudopotentials : 0.582933E-03 0.620142E-05 + non-local pseudopotentials : 0.380229E+01 0.404499E-01 + hartree potentials : 0.138361E-01 0.147193E-03 + ion-ion interaction : 0.148697E+01 0.158188E-01 + structure factors : 0.120150E+00 0.127819E-02 + phase factors : 0.650883E-04 0.692428E-06 + masking and packing : 0.433616E+00 0.461294E-02 + queue fft : 0.430264E+01 0.457727E-01 + queue fft (serial) : 0.235118E+01 0.250126E-01 + queue fft (message passing): 0.160095E+01 0.170314E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:22:19 2011 <<< + Line search: + step= 0.40 grad=-3.1D-02 hess= 2.0D-01 energy= -208.887097 mode=bracket + new step= 0.08 predicted energy= -208.907761 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:22:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.550 -0.288 0.843 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.610 b= 10.954 c= 10.043 + alpha= 89.695 beta= 90.079 gamma= 92.899 + omega= 726.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62455050 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:22:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088961605E+03 -0.74845E-04 0.12867E-01 + 20 -0.2088963010E+03 -0.10923E-05 0.39160E-05 + 30 -0.2088963032E+03 -0.22884E-07 0.62344E-07 + 40 -0.2088963032E+03 -0.40893E-09 0.12320E-08 + 50 -0.2088963032E+03 -0.28159E-09 0.12545E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:22:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963032E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2264649756E+02 ( 0.47180E+00/electron) + hartree energy : 0.4602034193E+02 ( 0.95876E+00/electron) + exc-corr energy : -0.5261623026E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009501504E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1484315137E+03 ( 0.30923E+01/electron) + V_local (planewave) : -0.1455681135E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4213664681E+01 ( -0.87785E-01/electron) + V_Coul (planewave) : 0.9204068386E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6804392178E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8474279687E+00 + + orbital energies: + 0.6150610E+00 ( 16.737eV) + 0.5952190E+00 ( 16.197eV) + 0.5784949E+00 ( 15.742eV) + 0.5674964E+00 ( 15.442eV) + 0.5569931E+00 ( 15.157eV) + 0.5361152E+00 ( 14.589eV) + 0.5255901E+00 ( 14.302eV) + 0.5216158E+00 ( 14.194eV) + 0.4959987E+00 ( 13.497eV) + 0.4883342E+00 ( 13.288eV) + 0.4733123E+00 ( 12.880eV) + 0.4574829E+00 ( 12.449eV) + 0.4539004E+00 ( 12.351eV) + 0.4351148E+00 ( 11.840eV) + 0.4292729E+00 ( 11.681eV) + 0.4164702E+00 ( 11.333eV) + 0.4112792E+00 ( 11.192eV) + 0.4003018E+00 ( 10.893eV) + 0.3844899E+00 ( 10.463eV) + 0.3599467E+00 ( 9.795eV) + 0.3576425E+00 ( 9.732eV) + 0.3380865E+00 ( 9.200eV) + 0.3284646E+00 ( 8.938eV) + 0.3169421E+00 ( 8.625eV) + 0.2981415E+00 ( 8.113eV) + 0.2976738E+00 ( 8.100eV) + 0.2834206E+00 ( 7.712eV) + 0.2787076E+00 ( 7.584eV) + 0.2532179E+00 ( 6.890eV) + 0.2277454E+00 ( 6.197eV) + 0.2062193E+00 ( 5.612eV) + 0.2023479E+00 ( 5.506eV) + 0.1888898E+00 ( 5.140eV) + 0.1737038E+00 ( 4.727eV) + 0.1589744E+00 ( 4.326eV) + 0.1368335E+00 ( 3.723eV) + -0.7306300E-01 ( -1.988eV) + -0.7709083E-01 ( -2.098eV) + -0.1291025E+00 ( -3.513eV) + -0.1508536E+00 ( -4.105eV) + -0.1513683E+00 ( -4.119eV) + -0.1755186E+00 ( -4.776eV) + -0.1809520E+00 ( -4.924eV) + -0.2468109E+00 ( -6.716eV) + -0.2511384E+00 ( -6.834eV) + -0.2811029E+00 ( -7.649eV) + -0.3029375E+00 ( -8.243eV) + -0.4063135E+00 ( -11.056eV) + + Total PSPW energy : -0.2088963032E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306218E+01 + main loop : 0.152273E+02 + epilogue : 0.381041E-01 + total : 0.183276E+02 + cputime/step: 0.163735E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.113310E+00 0.121838E-02 + dot products : 0.309844E+01 0.333165E-01 + geodesic : 0.287513E+01 0.309154E-01 + ffm_dgemm : 0.501268E+00 0.538998E-02 + fmf_dgemm : 0.216926E+01 0.233254E-01 + m_diagonalize : 0.480800E-01 0.516989E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328002E+00 0.352690E-02 + local pseudopotentials : 0.669956E-03 0.720383E-05 + non-local pseudopotentials : 0.400724E+01 0.430886E-01 + hartree potentials : 0.147288E-01 0.158374E-03 + ion-ion interaction : 0.147637E+01 0.158749E-01 + structure factors : 0.122184E+00 0.131381E-02 + phase factors : 0.772476E-04 0.830620E-06 + masking and packing : 0.427673E+00 0.459863E-02 + queue fft : 0.428797E+01 0.461073E-01 + queue fft (serial) : 0.230056E+01 0.247372E-01 + queue fft (message passing): 0.162760E+01 0.175011E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:22:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:22:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995855913286 48.00000000000001 4.1440867136088855E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.103 gamma= 92.808 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486723 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:22:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944647E+03 -0.27205E-05 0.42286E-03 + 20 -0.2088944698E+03 -0.38719E-07 0.15200E-06 + 30 -0.2088944699E+03 -0.78650E-09 0.23252E-08 + 40 -0.2088944699E+03 -0.53087E-09 0.31326E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:22:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944699E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260459982E+02 ( 0.47093E+00/electron) + hartree energy : 0.4597014222E+02 ( 0.95771E+00/electron) + exc-corr energy : -0.5260715466E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009536896E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483835992E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454822075E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4205159598E+01 ( -0.87607E-01/electron) + V_Coul (planewave) : 0.9194028444E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803191674E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476610627E+00 + + orbital energies: + 0.6143655E+00 ( 16.718eV) + 0.5948702E+00 ( 16.187eV) + 0.5783195E+00 ( 15.737eV) + 0.5675141E+00 ( 15.443eV) + 0.5565157E+00 ( 15.144eV) + 0.5362613E+00 ( 14.593eV) + 0.5249119E+00 ( 14.284eV) + 0.5210077E+00 ( 14.177eV) + 0.4953853E+00 ( 13.480eV) + 0.4877195E+00 ( 13.272eV) + 0.4721183E+00 ( 12.847eV) + 0.4571075E+00 ( 12.439eV) + 0.4537422E+00 ( 12.347eV) + 0.4341721E+00 ( 11.815eV) + 0.4291026E+00 ( 11.677eV) + 0.4159203E+00 ( 11.318eV) + 0.4109676E+00 ( 11.183eV) + 0.3995877E+00 ( 10.873eV) + 0.3841075E+00 ( 10.452eV) + 0.3592660E+00 ( 9.776eV) + 0.3570873E+00 ( 9.717eV) + 0.3378233E+00 ( 9.193eV) + 0.3278923E+00 ( 8.922eV) + 0.3164130E+00 ( 8.610eV) + 0.2977890E+00 ( 8.103eV) + 0.2974511E+00 ( 8.094eV) + 0.2833305E+00 ( 7.710eV) + 0.2783669E+00 ( 7.575eV) + 0.2528204E+00 ( 6.880eV) + 0.2272600E+00 ( 6.184eV) + 0.2056820E+00 ( 5.597eV) + 0.2021940E+00 ( 5.502eV) + 0.1884402E+00 ( 5.128eV) + 0.1730108E+00 ( 4.708eV) + 0.1587934E+00 ( 4.321eV) + 0.1360676E+00 ( 3.703eV) + -0.7317978E-01 ( -1.991eV) + -0.7757558E-01 ( -2.111eV) + -0.1292952E+00 ( -3.518eV) + -0.1513307E+00 ( -4.118eV) + -0.1520773E+00 ( -4.138eV) + -0.1760440E+00 ( -4.790eV) + -0.1817725E+00 ( -4.946eV) + -0.2469010E+00 ( -6.719eV) + -0.2515592E+00 ( -6.845eV) + -0.2813106E+00 ( -7.655eV) + -0.3034861E+00 ( -8.258eV) + -0.4065518E+00 ( -11.063eV) + + Total PSPW energy : -0.2088944699E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306039E+01 + main loop : 0.116518E+02 + epilogue : 0.373158E-01 + total : 0.147495E+02 + cputime/step: 0.161830E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.886312E-01 0.123099E-02 + dot products : 0.229527E+01 0.318788E-01 + geodesic : 0.201777E+01 0.280245E-01 + ffm_dgemm : 0.378750E+00 0.526042E-02 + fmf_dgemm : 0.165125E+01 0.229340E-01 + m_diagonalize : 0.369334E-01 0.512964E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254356E+00 0.353273E-02 + local pseudopotentials : 0.612974E-03 0.851353E-05 + non-local pseudopotentials : 0.310726E+01 0.431564E-01 + hartree potentials : 0.113318E-01 0.157386E-03 + ion-ion interaction : 0.118358E+01 0.164386E-01 + structure factors : 0.958111E-01 0.133071E-02 + phase factors : 0.708103E-04 0.983477E-06 + masking and packing : 0.333672E+00 0.463433E-02 + queue fft : 0.332552E+01 0.461877E-01 + queue fft (serial) : 0.178482E+01 0.247892E-01 + queue fft (message passing): 0.126150E+01 0.175208E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:22:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:22:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995891737004 48.00000000000001 4.1082629955724315E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.708 beta= 90.118 gamma= 92.747 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62507944 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:22:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089001285E+03 -0.20112E-05 0.21686E-03 + 20 -0.2089001323E+03 -0.25836E-07 0.11460E-06 + 30 -0.2089001323E+03 -0.60129E-09 0.14666E-08 + 40 -0.2089001323E+03 -0.31920E-09 0.17643E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:23:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089001323E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257444559E+02 ( 0.47030E+00/electron) + hartree energy : 0.4594215836E+02 ( 0.95713E+00/electron) + exc-corr energy : -0.5260240245E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009556336E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483685528E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454442096E+03 ( -0.30301E+01/electron) + V_nl (planewave) : -0.4208597884E+01 ( -0.87679E-01/electron) + V_Coul (planewave) : 0.9188431673E+02 ( 0.19143E+01/electron) + V_xc. (planewave) : -0.6802561645E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478488523E+00 + + orbital energies: + 0.6140777E+00 ( 16.710eV) + 0.5946499E+00 ( 16.181eV) + 0.5784526E+00 ( 15.741eV) + 0.5675359E+00 ( 15.444eV) + 0.5560664E+00 ( 15.131eV) + 0.5354862E+00 ( 14.571eV) + 0.5241666E+00 ( 14.263eV) + 0.5204511E+00 ( 14.162eV) + 0.4950799E+00 ( 13.472eV) + 0.4876442E+00 ( 13.270eV) + 0.4714332E+00 ( 12.828eV) + 0.4568353E+00 ( 12.431eV) + 0.4536821E+00 ( 12.345eV) + 0.4335234E+00 ( 11.797eV) + 0.4290968E+00 ( 11.676eV) + 0.4154228E+00 ( 11.304eV) + 0.4106607E+00 ( 11.175eV) + 0.3992217E+00 ( 10.863eV) + 0.3838346E+00 ( 10.445eV) + 0.3586644E+00 ( 9.760eV) + 0.3566392E+00 ( 9.705eV) + 0.3374464E+00 ( 9.182eV) + 0.3277430E+00 ( 8.918eV) + 0.3158822E+00 ( 8.596eV) + 0.2973257E+00 ( 8.091eV) + 0.2972092E+00 ( 8.088eV) + 0.2831410E+00 ( 7.705eV) + 0.2781683E+00 ( 7.569eV) + 0.2526481E+00 ( 6.875eV) + 0.2270408E+00 ( 6.178eV) + 0.2053671E+00 ( 5.588eV) + 0.2019132E+00 ( 5.494eV) + 0.1880986E+00 ( 5.118eV) + 0.1724356E+00 ( 4.692eV) + 0.1585839E+00 ( 4.315eV) + 0.1354521E+00 ( 3.686eV) + -0.7324710E-01 ( -1.993eV) + -0.7786006E-01 ( -2.119eV) + -0.1293711E+00 ( -3.520eV) + -0.1515929E+00 ( -4.125eV) + -0.1524865E+00 ( -4.149eV) + -0.1763460E+00 ( -4.799eV) + -0.1822713E+00 ( -4.960eV) + -0.2469434E+00 ( -6.720eV) + -0.2518153E+00 ( -6.852eV) + -0.2814258E+00 ( -7.658eV) + -0.3038131E+00 ( -8.267eV) + -0.4066849E+00 ( -11.067eV) + + Total PSPW energy : -0.2089001323E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306157E+01 + main loop : 0.118700E+02 + epilogue : 0.371690E-01 + total : 0.149688E+02 + cputime/step: 0.158267E+00 ( 75 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.918882E-01 0.122518E-02 + dot products : 0.241025E+01 0.321367E-01 + geodesic : 0.202266E+01 0.269688E-01 + ffm_dgemm : 0.378009E+00 0.504012E-02 + fmf_dgemm : 0.159239E+01 0.212318E-01 + m_diagonalize : 0.369604E-01 0.492805E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.265017E+00 0.353355E-02 + local pseudopotentials : 0.588179E-03 0.784238E-05 + non-local pseudopotentials : 0.318990E+01 0.425320E-01 + hartree potentials : 0.113134E-01 0.150846E-03 + ion-ion interaction : 0.118008E+01 0.157344E-01 + structure factors : 0.987134E-01 0.131618E-02 + phase factors : 0.689030E-04 0.918706E-06 + masking and packing : 0.337443E+00 0.449924E-02 + queue fft : 0.344407E+01 0.459209E-01 + queue fft (serial) : 0.185172E+01 0.246897E-01 + queue fft (message passing): 0.130030E+01 0.173374E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:23:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:23:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990968865911 48.00000000000000 9.0311340890991687E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.103 gamma= 92.808 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486723 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:23:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088944834E+03 -0.19273E-05 0.20796E-03 + 20 -0.2088944871E+03 -0.24572E-07 0.10992E-06 + 30 -0.2088944871E+03 -0.46056E-09 0.13714E-08 + 40 -0.2088944871E+03 -0.29729E-09 0.17499E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:23:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088944871E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260504205E+02 ( 0.47094E+00/electron) + hartree energy : 0.4596890434E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5260705892E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009553564E+03 ( -0.95693E+01/ion) + + kinetic (planewave) : 0.1483831645E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454790853E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4205055313E+01 ( -0.87605E-01/electron) + V_Coul (planewave) : 0.9193780869E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803179049E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476576360E+00 + + orbital energies: + 0.6143733E+00 ( 16.718eV) + 0.5948738E+00 ( 16.187eV) + 0.5783035E+00 ( 15.737eV) + 0.5675227E+00 ( 15.443eV) + 0.5565199E+00 ( 15.144eV) + 0.5362678E+00 ( 14.593eV) + 0.5249054E+00 ( 14.284eV) + 0.5210239E+00 ( 14.178eV) + 0.4953880E+00 ( 13.480eV) + 0.4877284E+00 ( 13.272eV) + 0.4721357E+00 ( 12.848eV) + 0.4571156E+00 ( 12.439eV) + 0.4537289E+00 ( 12.347eV) + 0.4341820E+00 ( 11.815eV) + 0.4291087E+00 ( 11.677eV) + 0.4159163E+00 ( 11.318eV) + 0.4109727E+00 ( 11.183eV) + 0.3995868E+00 ( 10.873eV) + 0.3841134E+00 ( 10.452eV) + 0.3592619E+00 ( 9.776eV) + 0.3570831E+00 ( 9.717eV) + 0.3378354E+00 ( 9.193eV) + 0.3279026E+00 ( 8.923eV) + 0.3164073E+00 ( 8.610eV) + 0.2977807E+00 ( 8.103eV) + 0.2974449E+00 ( 8.094eV) + 0.2833538E+00 ( 7.711eV) + 0.2783830E+00 ( 7.575eV) + 0.2528193E+00 ( 6.880eV) + 0.2272624E+00 ( 6.184eV) + 0.2056752E+00 ( 5.597eV) + 0.2021905E+00 ( 5.502eV) + 0.1884399E+00 ( 5.128eV) + 0.1730482E+00 ( 4.709eV) + 0.1587915E+00 ( 4.321eV) + 0.1360554E+00 ( 3.702eV) + -0.7318130E-01 ( -1.991eV) + -0.7757799E-01 ( -2.111eV) + -0.1292694E+00 ( -3.518eV) + -0.1513259E+00 ( -4.118eV) + -0.1520715E+00 ( -4.138eV) + -0.1760124E+00 ( -4.790eV) + -0.1817593E+00 ( -4.946eV) + -0.2469001E+00 ( -6.719eV) + -0.2515562E+00 ( -6.845eV) + -0.2813152E+00 ( -7.655eV) + -0.3034728E+00 ( -8.258eV) + -0.4065389E+00 ( -11.063eV) + + Total PSPW energy : -0.2088944871E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306444E+01 + main loop : 0.118985E+02 + epilogue : 0.381401E-01 + total : 0.150011E+02 + cputime/step: 0.160790E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.906534E-01 0.122505E-02 + dot products : 0.236167E+01 0.319145E-01 + geodesic : 0.203331E+01 0.274772E-01 + ffm_dgemm : 0.379295E+00 0.512561E-02 + fmf_dgemm : 0.166737E+01 0.225321E-01 + m_diagonalize : 0.370302E-01 0.500408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261284E+00 0.353086E-02 + local pseudopotentials : 0.617981E-03 0.835109E-05 + non-local pseudopotentials : 0.321169E+01 0.434012E-01 + hartree potentials : 0.114231E-01 0.154366E-03 + ion-ion interaction : 0.118384E+01 0.159978E-01 + structure factors : 0.983829E-01 0.132950E-02 + phase factors : 0.641346E-04 0.866684E-06 + masking and packing : 0.344126E+00 0.465034E-02 + queue fft : 0.342201E+01 0.462433E-01 + queue fft (serial) : 0.183441E+01 0.247894E-01 + queue fft (message passing): 0.130048E+01 0.175740E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:23:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:23:22 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.103 gamma= 92.808 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486723 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:23:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088945203E+03 -0.19654E-07 0.41868E-05 + 20 -0.2088945204E+03 -0.21215E-09 0.12455E-08 + 30 -0.2088945204E+03 -0.12673E-09 0.65400E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:23:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088945204E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2260591313E+02 ( 0.47096E+00/electron) + hartree energy : 0.4596641828E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260686150E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009586841E+03 ( -0.95695E+01/ion) + + kinetic (planewave) : 0.1483822543E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454728193E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4204828071E+01 ( -0.87601E-01/electron) + V_Coul (planewave) : 0.9193283657E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803153039E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476508310E+00 + + orbital energies: + 0.6143889E+00 ( 16.719eV) + 0.5948805E+00 ( 16.188eV) + 0.5782709E+00 ( 15.736eV) + 0.5675392E+00 ( 15.444eV) + 0.5565283E+00 ( 15.144eV) + 0.5362807E+00 ( 14.593eV) + 0.5248925E+00 ( 14.283eV) + 0.5210559E+00 ( 14.179eV) + 0.4953936E+00 ( 13.480eV) + 0.4877460E+00 ( 13.272eV) + 0.4721707E+00 ( 12.849eV) + 0.4571317E+00 ( 12.439eV) + 0.4537018E+00 ( 12.346eV) + 0.4342022E+00 ( 11.815eV) + 0.4291210E+00 ( 11.677eV) + 0.4159083E+00 ( 11.318eV) + 0.4109828E+00 ( 11.184eV) + 0.3995844E+00 ( 10.873eV) + 0.3841247E+00 ( 10.453eV) + 0.3592539E+00 ( 9.776eV) + 0.3570742E+00 ( 9.717eV) + 0.3378592E+00 ( 9.194eV) + 0.3279233E+00 ( 8.923eV) + 0.3163955E+00 ( 8.610eV) + 0.2977644E+00 ( 8.103eV) + 0.2974322E+00 ( 8.094eV) + 0.2834006E+00 ( 7.712eV) + 0.2784156E+00 ( 7.576eV) + 0.2528170E+00 ( 6.880eV) + 0.2272673E+00 ( 6.184eV) + 0.2056617E+00 ( 5.596eV) + 0.2021836E+00 ( 5.502eV) + 0.1884392E+00 ( 5.128eV) + 0.1731236E+00 ( 4.711eV) + 0.1587875E+00 ( 4.321eV) + 0.1360313E+00 ( 3.702eV) + -0.7318507E-01 ( -1.991eV) + -0.7758309E-01 ( -2.111eV) + -0.1292181E+00 ( -3.516eV) + -0.1513166E+00 ( -4.118eV) + -0.1520600E+00 ( -4.138eV) + -0.1759494E+00 ( -4.788eV) + -0.1817328E+00 ( -4.945eV) + -0.2468990E+00 ( -6.719eV) + -0.2515505E+00 ( -6.845eV) + -0.2813242E+00 ( -7.655eV) + -0.3034462E+00 ( -8.257eV) + -0.4065129E+00 ( -11.062eV) + + Total PSPW energy : -0.2088945204E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222927E+00 + main loop : 0.838342E+01 + epilogue : 0.377092E-01 + total : 0.864405E+01 + cputime/step: 0.164381E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.634978E-01 0.124505E-02 + dot products : 0.168596E+01 0.330580E-01 + geodesic : 0.147078E+01 0.288388E-01 + ffm_dgemm : 0.255676E+00 0.501326E-02 + fmf_dgemm : 0.111563E+01 0.218752E-01 + m_diagonalize : 0.245066E-01 0.480521E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179990E+00 0.352921E-02 + local pseudopotentials : 0.610828E-03 0.119770E-04 + non-local pseudopotentials : 0.224157E+01 0.439523E-01 + hartree potentials : 0.785065E-02 0.153934E-03 + ion-ion interaction : 0.885465E+00 0.173621E-01 + structure factors : 0.709503E-01 0.139118E-02 + phase factors : 0.689030E-04 0.135104E-05 + masking and packing : 0.240987E+00 0.472524E-02 + queue fft : 0.235530E+01 0.461823E-01 + queue fft (serial) : 0.126221E+01 0.247492E-01 + queue fft (message passing): 0.895813E+00 0.175650E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:23:30 2011 <<< +warning: line search wanted E= -208.907761 found E= -208.896303 Giving up search, set alpha= 0.01 + + -------- + Step 186 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06194534 5.24363222 3.33475995 + 2 Si 14.0000 4.11499676 5.43982753 7.50654639 + 3 Si 14.0000 1.09397230 9.73208338 4.37960927 + 4 Si 14.0000 4.08296979 0.95137637 6.46169707 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79867922 7.61410335 8.96577525 + 7 Mg 12.0000 4.37826288 3.06935640 1.87553108 + 8 O 8.0000 1.00139167 8.18764548 1.87132444 + 9 O 8.0000 4.17555043 2.49581427 8.96998189 + 10 O 8.0000 3.57163182 6.66198884 4.34276678 + 11 O 8.0000 1.60531028 4.02147091 6.49853956 + 12 O 8.0000 1.60360895 4.40168748 0.47265642 + 13 O 8.0000 3.57333314 6.28177227 10.36864991 + 14 O 8.0000 1.71983126 1.35393771 2.72324247 + 15 O 8.0000 3.45711084 9.32952204 8.11806386 + 16 O 8.0000 4.51015471 10.30130617 3.95699399 + 17 O 8.0000 0.66678739 0.38215359 6.88431235 + 18 O 8.0000 -0.01980721 7.30313719 5.85509546 + 19 O 8.0000 5.19674931 3.38032256 4.98621088 + 20 H 1.0000 4.44278352 7.11554054 2.64116485 + 21 H 1.0000 0.73415857 3.56791922 8.20014149 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.792 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:23:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.792 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:23:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088991789E+03 -0.22909E-06 0.21336E-04 + 20 -0.2088991793E+03 -0.28545E-08 0.13169E-07 + 30 -0.2088991793E+03 -0.79187E-09 0.47350E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:23:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088991793E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259686512E+02 ( 0.47077E+00/electron) + hartree energy : 0.4596642981E+02 ( 0.95763E+00/electron) + exc-corr energy : -0.5260660782E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009542066E+03 ( -0.95692E+01/ion) + + kinetic (planewave) : 0.1483887207E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454821201E+03 ( -0.30309E+01/electron) + V_nl (planewave) : -0.4211395252E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9193285961E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6803119985E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477184451E+00 + + orbital energies: + 0.6143454E+00 ( 16.717eV) + 0.5948891E+00 ( 16.188eV) + 0.5783247E+00 ( 15.737eV) + 0.5674538E+00 ( 15.441eV) + 0.5564380E+00 ( 15.142eV) + 0.5360109E+00 ( 14.586eV) + 0.5246134E+00 ( 14.276eV) + 0.5208432E+00 ( 14.173eV) + 0.4952648E+00 ( 13.477eV) + 0.4877197E+00 ( 13.272eV) + 0.4718306E+00 ( 12.839eV) + 0.4569845E+00 ( 12.435eV) + 0.4537034E+00 ( 12.346eV) + 0.4339694E+00 ( 11.809eV) + 0.4290656E+00 ( 11.676eV) + 0.4158198E+00 ( 11.315eV) + 0.4109313E+00 ( 11.182eV) + 0.3994704E+00 ( 10.870eV) + 0.3840455E+00 ( 10.450eV) + 0.3590581E+00 ( 9.771eV) + 0.3569551E+00 ( 9.713eV) + 0.3376557E+00 ( 9.188eV) + 0.3278979E+00 ( 8.923eV) + 0.3162892E+00 ( 8.607eV) + 0.2976581E+00 ( 8.100eV) + 0.2974175E+00 ( 8.093eV) + 0.2833133E+00 ( 7.709eV) + 0.2782931E+00 ( 7.573eV) + 0.2527912E+00 ( 6.879eV) + 0.2271334E+00 ( 6.181eV) + 0.2056113E+00 ( 5.595eV) + 0.2020968E+00 ( 5.499eV) + 0.1884065E+00 ( 5.127eV) + 0.1728176E+00 ( 4.703eV) + 0.1588092E+00 ( 4.321eV) + 0.1359366E+00 ( 3.699eV) + -0.7317469E-01 ( -1.991eV) + -0.7762519E-01 ( -2.112eV) + -0.1292986E+00 ( -3.518eV) + -0.1513614E+00 ( -4.119eV) + -0.1521406E+00 ( -4.140eV) + -0.1760794E+00 ( -4.791eV) + -0.1818625E+00 ( -4.949eV) + -0.2468884E+00 ( -6.718eV) + -0.2516053E+00 ( -6.847eV) + -0.2813169E+00 ( -7.655eV) + -0.3035308E+00 ( -8.260eV) + -0.4065477E+00 ( -11.063eV) + + Total PSPW energy : -0.2088991793E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00087 -0.00508 0.00990 ) + 2 Si ( -0.00087 0.00508 -0.00990 ) + 3 Si ( 0.00374 0.00641 -0.00613 ) + 4 Si ( -0.00374 -0.00641 0.00613 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01091 0.00275 -0.00039 ) + 7 Mg ( 0.01091 -0.00275 0.00039 ) + 8 O ( 0.01100 -0.00105 0.00804 ) + 9 O ( -0.01100 0.00105 -0.00804 ) + 10 O ( 0.01458 0.00226 -0.00155 ) + 11 O ( -0.01458 -0.00226 0.00155 ) + 12 O ( 0.01071 -0.01602 -0.01158 ) + 13 O ( -0.01071 0.01602 0.01158 ) + 14 O ( 0.00277 -0.00272 0.02134 ) + 15 O ( -0.00277 0.00272 -0.02134 ) + 16 O ( -0.04236 -0.02080 0.02510 ) + 17 O ( 0.04236 0.02080 -0.02510 ) + 18 O ( 0.01168 0.00550 -0.01807 ) + 19 O ( -0.01168 -0.00550 0.01807 ) + 20 H ( 0.00317 0.01063 -0.00490 ) + 21 H ( -0.00317 -0.01063 0.00490 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.102215E+00 + |F|/nion = 0.486738E-02 + max|Fatom|= 0.534503E-01 ( 2.749eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04738 0.03234 -0.03220 ) + ( 0.04723 0.02054 -0.02543 ) + ( -0.02760 -0.02015 0.07728 ) + =================================================== + |S| = 0.12152E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04147 + dE/db = 0.02022 + dE/dc = 0.08077 + dE/dalpha = 0.26515 + dE/dbeta = 0.22251 + dE/dgamma = -0.32433 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304578E+01 + main loop : 0.128960E+02 + epilogue : 0.373089E-01 + total : 0.159791E+02 + cputime/step: 0.238814E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.931180E-01 0.172441E-02 + dot products : 0.181623E+01 0.336338E-01 + geodesic : 0.148211E+01 0.274466E-01 + ffm_dgemm : 0.275147E+00 0.509531E-02 + fmf_dgemm : 0.113227E+01 0.209680E-01 + m_diagonalize : 0.269759E-01 0.499553E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190884E+00 0.353489E-02 + local pseudopotentials : 0.443101E-02 0.820557E-04 + non-local pseudopotentials : 0.242112E+01 0.448355E-01 + hartree potentials : 0.826240E-02 0.153007E-03 + ion-ion interaction : 0.183082E+01 0.339040E-01 + structure factors : 0.846441E-01 0.156748E-02 + phase factors : 0.641346E-04 0.118768E-05 + masking and packing : 0.260593E+00 0.482580E-02 + queue fft : 0.242137E+01 0.448402E-01 + queue fft (serial) : 0.133542E+01 0.247300E-01 + queue fft (message passing): 0.892011E+00 0.165187E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:23:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 186 -208.89917930 7.4D-03 0.30480 0.10834 0.00023 0.00169 15330.9 + ok ok + + Forcing step in negative mode 1 eval=-1.1D+04 grad= 1.9D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.8D+00 grad=-2.5D-02 step= 1.4D-02 + Restricting overall step due to large component. alpha= 0.33 + Restricting overall step due to uphill motion. alpha= 0.16 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:23:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979603728966 48.00000000000000 2.0396271034428537E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.314 0.844 > + a2=< -0.083 10.952 0.042 > + a3=< -1.291 0.009 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.602 b= 10.953 c= 10.042 + alpha= 89.680 beta= 90.037 gamma= 93.129 + omega= 725.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62395509 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:23:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088942624E+03 -0.69816E-04 0.13083E-01 + 20 -0.2088943945E+03 -0.10815E-05 0.37973E-05 + 30 -0.2088943967E+03 -0.23778E-07 0.65650E-07 + 40 -0.2088943967E+03 -0.40740E-09 0.12415E-08 + 50 -0.2088943967E+03 -0.28668E-09 0.11883E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:24:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088943967E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2274104768E+02 ( 0.47377E+00/electron) + hartree energy : 0.4622629717E+02 ( 0.96305E+00/electron) + exc-corr energy : -0.5263425883E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2008429918E+03 ( -0.95640E+01/ion) + + kinetic (planewave) : 0.1485168298E+03 ( 0.30941E+01/electron) + V_local (planewave) : -0.1459392184E+03 ( -0.30404E+01/electron) + V_nl (planewave) : -0.4221054598E+01 ( -0.87939E-01/electron) + V_Coul (planewave) : 0.9245259435E+02 ( 0.19261E+01/electron) + V_xc. (planewave) : -0.6806810345E+02 ( -0.14181E+01/electron) + Virial Coefficient : -0.8468789852E+00 + + orbital energies: + 0.6168067E+00 ( 16.784eV) + 0.5961773E+00 ( 16.223eV) + 0.5782036E+00 ( 15.734eV) + 0.5667631E+00 ( 15.423eV) + 0.5584686E+00 ( 15.197eV) + 0.5344713E+00 ( 14.544eV) + 0.5282712E+00 ( 14.375eV) + 0.5225572E+00 ( 14.220eV) + 0.4979612E+00 ( 13.550eV) + 0.4893689E+00 ( 13.317eV) + 0.4773055E+00 ( 12.988eV) + 0.4581026E+00 ( 12.466eV) + 0.4536231E+00 ( 12.344eV) + 0.4381427E+00 ( 11.923eV) + 0.4292357E+00 ( 11.680eV) + 0.4175521E+00 ( 11.362eV) + 0.4117913E+00 ( 11.206eV) + 0.4020283E+00 ( 10.940eV) + 0.3852535E+00 ( 10.483eV) + 0.3620240E+00 ( 9.851eV) + 0.3593315E+00 ( 9.778eV) + 0.3381330E+00 ( 9.201eV) + 0.3295414E+00 ( 8.967eV) + 0.3180968E+00 ( 8.656eV) + 0.2994478E+00 ( 8.148eV) + 0.2982396E+00 ( 8.116eV) + 0.2829108E+00 ( 7.698eV) + 0.2792383E+00 ( 7.599eV) + 0.2543823E+00 ( 6.922eV) + 0.2290215E+00 ( 6.232eV) + 0.2084505E+00 ( 5.672eV) + 0.2027481E+00 ( 5.517eV) + 0.1898341E+00 ( 5.166eV) + 0.1757015E+00 ( 4.781eV) + 0.1585555E+00 ( 4.315eV) + 0.1391255E+00 ( 3.786eV) + -0.7382202E-01 ( -2.009eV) + -0.7622866E-01 ( -2.074eV) + -0.1292008E+00 ( -3.516eV) + -0.1496179E+00 ( -4.071eV) + -0.1498609E+00 ( -4.078eV) + -0.1739956E+00 ( -4.735eV) + -0.1786721E+00 ( -4.862eV) + -0.2474313E+00 ( -6.733eV) + -0.2499777E+00 ( -6.802eV) + -0.2803564E+00 ( -7.629eV) + -0.3015470E+00 ( -8.206eV) + -0.4056318E+00 ( -11.038eV) + + Total PSPW energy : -0.2088943967E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307436E+01 + main loop : 0.147744E+02 + epilogue : 0.370960E-01 + total : 0.178858E+02 + cputime/step: 0.158864E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.112779E+00 0.121267E-02 + dot products : 0.294251E+01 0.316398E-01 + geodesic : 0.264943E+01 0.284885E-01 + ffm_dgemm : 0.497863E+00 0.535336E-02 + fmf_dgemm : 0.205758E+01 0.221245E-01 + m_diagonalize : 0.484836E-01 0.521329E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.328845E+00 0.353597E-02 + local pseudopotentials : 0.577927E-03 0.621426E-05 + non-local pseudopotentials : 0.386179E+01 0.415246E-01 + hartree potentials : 0.141764E-01 0.152434E-03 + ion-ion interaction : 0.147645E+01 0.158758E-01 + structure factors : 0.120932E+00 0.130034E-02 + phase factors : 0.700951E-04 0.753710E-06 + masking and packing : 0.421604E+00 0.453338E-02 + queue fft : 0.426484E+01 0.458585E-01 + queue fft (serial) : 0.230565E+01 0.247920E-01 + queue fft (message passing): 0.160405E+01 0.172479E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:24:04 2011 <<< + Line search: + step= 0.16 grad=-5.4D-02 hess= 5.1D-01 energy= -208.894397 mode=bracket + new step= 0.05 predicted energy= -208.900598 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:24:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.289 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.611 b= 10.954 c= 10.043 + alpha= 89.696 beta= 90.084 gamma= 92.901 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62460483 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:24:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088968423E+03 -0.32892E-04 0.59919E-02 + 20 -0.2088969036E+03 -0.50199E-06 0.17161E-05 + 30 -0.2088969046E+03 -0.11161E-07 0.30593E-07 + 40 -0.2088969046E+03 -0.65472E-09 0.49814E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:24:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088969046E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2264398125E+02 ( 0.47175E+00/electron) + hartree energy : 0.4604763684E+02 ( 0.95933E+00/electron) + exc-corr energy : -0.5261531498E+02 ( -0.10962E+01/electron) + ion-ion energy : -0.2009207600E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1484280161E+03 ( 0.30923E+01/electron) + V_local (planewave) : -0.1456225565E+03 ( -0.30338E+01/electron) + V_nl (planewave) : -0.4213926066E+01 ( -0.87790E-01/electron) + V_Coul (planewave) : 0.9209527368E+02 ( 0.19187E+01/electron) + V_xc. (planewave) : -0.6804282595E+02 ( -0.14176E+01/electron) + Virial Coefficient : -0.8474413265E+00 + + orbital energies: + 0.6150619E+00 ( 16.737eV) + 0.5952051E+00 ( 16.196eV) + 0.5782257E+00 ( 15.734eV) + 0.5671964E+00 ( 15.434eV) + 0.5570236E+00 ( 15.158eV) + 0.5356630E+00 ( 14.576eV) + 0.5258716E+00 ( 14.310eV) + 0.5214580E+00 ( 14.190eV) + 0.4960862E+00 ( 13.499eV) + 0.4882171E+00 ( 13.285eV) + 0.4736647E+00 ( 12.889eV) + 0.4574326E+00 ( 12.447eV) + 0.4536985E+00 ( 12.346eV) + 0.4352968E+00 ( 11.845eV) + 0.4291465E+00 ( 11.678eV) + 0.4164003E+00 ( 11.331eV) + 0.4112020E+00 ( 11.189eV) + 0.4003818E+00 ( 10.895eV) + 0.3844481E+00 ( 10.461eV) + 0.3600318E+00 ( 9.797eV) + 0.3577546E+00 ( 9.735eV) + 0.3379091E+00 ( 9.195eV) + 0.3284493E+00 ( 8.938eV) + 0.3168868E+00 ( 8.623eV) + 0.2982527E+00 ( 8.116eV) + 0.2976383E+00 ( 8.099eV) + 0.2831875E+00 ( 7.706eV) + 0.2785443E+00 ( 7.580eV) + 0.2532528E+00 ( 6.891eV) + 0.2277453E+00 ( 6.197eV) + 0.2064550E+00 ( 5.618eV) + 0.2023005E+00 ( 5.505eV) + 0.1888723E+00 ( 5.140eV) + 0.1737960E+00 ( 4.729eV) + 0.1587487E+00 ( 4.320eV) + 0.1369971E+00 ( 3.728eV) + -0.7336809E-01 ( -1.996eV) + -0.7719005E-01 ( -2.100eV) + -0.1292704E+00 ( -3.518eV) + -0.1508836E+00 ( -4.106eV) + -0.1513199E+00 ( -4.118eV) + -0.1754000E+00 ( -4.773eV) + -0.1808313E+00 ( -4.921eV) + -0.2470028E+00 ( -6.721eV) + -0.2510851E+00 ( -6.832eV) + -0.2810230E+00 ( -7.647eV) + -0.3028842E+00 ( -8.242eV) + -0.4062528E+00 ( -11.055eV) + + Total PSPW energy : -0.2088969046E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305781E+01 + main loop : 0.136340E+02 + epilogue : 0.378881E-01 + total : 0.167297E+02 + cputime/step: 0.162309E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102321E+00 0.121811E-02 + dot products : 0.280879E+01 0.334380E-01 + geodesic : 0.260030E+01 0.309560E-01 + ffm_dgemm : 0.453921E+00 0.540382E-02 + fmf_dgemm : 0.197106E+01 0.234651E-01 + m_diagonalize : 0.438397E-01 0.521901E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296240E+00 0.352666E-02 + local pseudopotentials : 0.610113E-03 0.726325E-05 + non-local pseudopotentials : 0.361031E+01 0.429798E-01 + hartree potentials : 0.134292E-01 0.159871E-03 + ion-ion interaction : 0.118008E+01 0.140485E-01 + structure factors : 0.103862E+00 0.123646E-02 + phase factors : 0.610352E-04 0.726609E-06 + masking and packing : 0.391039E+00 0.465522E-02 + queue fft : 0.389068E+01 0.463176E-01 + queue fft (serial) : 0.208297E+01 0.247972E-01 + queue fft (message passing): 0.148064E+01 0.176267E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:24:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:24:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995855823953 48.00000000000000 4.1441760465943389E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.554 -0.280 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.614 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.101 gamma= 92.820 + omega= 726.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62484109 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:24:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088932083E+03 -0.38101E-05 0.76776E-03 + 20 -0.2088932156E+03 -0.61966E-07 0.20427E-06 + 30 -0.2088932157E+03 -0.13442E-08 0.36105E-08 + 40 -0.2088932157E+03 -0.93182E-09 0.52866E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:24:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088932157E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260921280E+02 ( 0.47103E+00/electron) + hartree energy : 0.4598130856E+02 ( 0.95794E+00/electron) + exc-corr energy : -0.5260764682E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009460699E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483828262E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1455014485E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4202185291E+01 ( -0.87546E-01/electron) + V_Coul (planewave) : 0.9196261713E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803259681E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476291807E+00 + + orbital energies: + 0.6144545E+00 ( 16.720eV) + 0.5949600E+00 ( 16.190eV) + 0.5782306E+00 ( 15.735eV) + 0.5675549E+00 ( 15.444eV) + 0.5565683E+00 ( 15.145eV) + 0.5360873E+00 ( 14.588eV) + 0.5250158E+00 ( 14.287eV) + 0.5210641E+00 ( 14.179eV) + 0.4954334E+00 ( 13.482eV) + 0.4878028E+00 ( 13.274eV) + 0.4724590E+00 ( 12.856eV) + 0.4571903E+00 ( 12.441eV) + 0.4536950E+00 ( 12.346eV) + 0.4343159E+00 ( 11.818eV) + 0.4290773E+00 ( 11.676eV) + 0.4159499E+00 ( 11.319eV) + 0.4109848E+00 ( 11.184eV) + 0.3997254E+00 ( 10.877eV) + 0.3841532E+00 ( 10.453eV) + 0.3593210E+00 ( 9.778eV) + 0.3571883E+00 ( 9.720eV) + 0.3378020E+00 ( 9.192eV) + 0.3280795E+00 ( 8.928eV) + 0.3164518E+00 ( 8.611eV) + 0.2978478E+00 ( 8.105eV) + 0.2974734E+00 ( 8.095eV) + 0.2832695E+00 ( 7.708eV) + 0.2783390E+00 ( 7.574eV) + 0.2528581E+00 ( 6.881eV) + 0.2273059E+00 ( 6.185eV) + 0.2058292E+00 ( 5.601eV) + 0.2021844E+00 ( 5.502eV) + 0.1885257E+00 ( 5.130eV) + 0.1731485E+00 ( 4.712eV) + 0.1587973E+00 ( 4.321eV) + 0.1362113E+00 ( 3.707eV) + -0.7328673E-01 ( -1.994eV) + -0.7758635E-01 ( -2.111eV) + -0.1293373E+00 ( -3.519eV) + -0.1513015E+00 ( -4.117eV) + -0.1519996E+00 ( -4.136eV) + -0.1759489E+00 ( -4.788eV) + -0.1816414E+00 ( -4.943eV) + -0.2469559E+00 ( -6.720eV) + -0.2515061E+00 ( -6.844eV) + -0.2812827E+00 ( -7.654eV) + -0.3034034E+00 ( -8.256eV) + -0.4064988E+00 ( -11.061eV) + + Total PSPW energy : -0.2088932157E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306312E+01 + main loop : 0.115907E+02 + epilogue : 0.370440E-01 + total : 0.146908E+02 + cputime/step: 0.160982E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.888636E-01 0.123422E-02 + dot products : 0.232799E+01 0.323332E-01 + geodesic : 0.196722E+01 0.273225E-01 + ffm_dgemm : 0.379313E+00 0.526824E-02 + fmf_dgemm : 0.158125E+01 0.219619E-01 + m_diagonalize : 0.371518E-01 0.515997E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253839E+00 0.352555E-02 + local pseudopotentials : 0.575066E-03 0.798702E-05 + non-local pseudopotentials : 0.309794E+01 0.430269E-01 + hartree potentials : 0.113797E-01 0.158052E-03 + ion-ion interaction : 0.118070E+01 0.163987E-01 + structure factors : 0.971100E-01 0.134875E-02 + phase factors : 0.689030E-04 0.956986E-06 + masking and packing : 0.326616E+00 0.453634E-02 + queue fft : 0.333519E+01 0.463221E-01 + queue fft (serial) : 0.178741E+01 0.248252E-01 + queue fft (message passing): 0.126738E+01 0.176024E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:24:36 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:24:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.112 gamma= 92.765 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:24:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089061591E+03 -0.27290E-05 0.36374E-03 + 20 -0.2089061642E+03 -0.38240E-07 0.16993E-06 + 30 -0.2089061643E+03 -0.82822E-09 0.26246E-08 + 40 -0.2089061643E+03 -0.65687E-09 0.38398E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:24:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089061643E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258354718E+02 ( 0.47049E+00/electron) + hartree energy : 0.4595179609E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5260568596E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009621942E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483939916E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454655490E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4218522878E+01 ( -0.87886E-01/electron) + V_Coul (planewave) : 0.9190359218E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802996479E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478136012E+00 + + orbital energies: + 0.6141198E+00 ( 16.711eV) + 0.5947535E+00 ( 16.184eV) + 0.5784165E+00 ( 15.740eV) + 0.5674789E+00 ( 15.442eV) + 0.5561450E+00 ( 15.134eV) + 0.5356537E+00 ( 14.576eV) + 0.5241883E+00 ( 14.264eV) + 0.5206364E+00 ( 14.167eV) + 0.4950315E+00 ( 13.471eV) + 0.4877242E+00 ( 13.272eV) + 0.4715254E+00 ( 12.831eV) + 0.4569072E+00 ( 12.433eV) + 0.4536744E+00 ( 12.345eV) + 0.4336056E+00 ( 11.799eV) + 0.4291559E+00 ( 11.678eV) + 0.4155863E+00 ( 11.309eV) + 0.4107833E+00 ( 11.178eV) + 0.3992932E+00 ( 10.865eV) + 0.3839460E+00 ( 10.448eV) + 0.3587859E+00 ( 9.763eV) + 0.3567461E+00 ( 9.708eV) + 0.3375291E+00 ( 9.185eV) + 0.3278117E+00 ( 8.920eV) + 0.3160497E+00 ( 8.600eV) + 0.2973261E+00 ( 8.091eV) + 0.2973013E+00 ( 8.090eV) + 0.2832498E+00 ( 7.708eV) + 0.2782870E+00 ( 7.573eV) + 0.2527345E+00 ( 6.877eV) + 0.2269810E+00 ( 6.177eV) + 0.2053905E+00 ( 5.589eV) + 0.2019731E+00 ( 5.496eV) + 0.1882174E+00 ( 5.122eV) + 0.1725913E+00 ( 4.696eV) + 0.1587362E+00 ( 4.319eV) + 0.1356048E+00 ( 3.690eV) + -0.7307717E-01 ( -1.989eV) + -0.7767761E-01 ( -2.114eV) + -0.1292498E+00 ( -3.517eV) + -0.1514237E+00 ( -4.120eV) + -0.1522913E+00 ( -4.144eV) + -0.1762285E+00 ( -4.795eV) + -0.1820947E+00 ( -4.955eV) + -0.2468109E+00 ( -6.716eV) + -0.2516744E+00 ( -6.848eV) + -0.2813554E+00 ( -7.656eV) + -0.3036770E+00 ( -8.264eV) + -0.4066065E+00 ( -11.064eV) + + Total PSPW energy : -0.2089061643E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304967E+01 + main loop : 0.116589E+02 + epilogue : 0.380180E-01 + total : 0.147466E+02 + cputime/step: 0.157553E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.903959E-01 0.122157E-02 + dot products : 0.237999E+01 0.321620E-01 + geodesic : 0.203819E+01 0.275432E-01 + ffm_dgemm : 0.374570E+00 0.506175E-02 + fmf_dgemm : 0.154455E+01 0.208723E-01 + m_diagonalize : 0.372207E-01 0.502983E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261205E+00 0.352980E-02 + local pseudopotentials : 0.595808E-03 0.805146E-05 + non-local pseudopotentials : 0.305365E+01 0.412656E-01 + hartree potentials : 0.113323E-01 0.153139E-03 + ion-ion interaction : 0.118027E+01 0.159496E-01 + structure factors : 0.972795E-01 0.131459E-02 + phase factors : 0.629425E-04 0.850574E-06 + masking and packing : 0.331593E+00 0.448098E-02 + queue fft : 0.336324E+01 0.454492E-01 + queue fft (serial) : 0.182614E+01 0.246776E-01 + queue fft (message passing): 0.125097E+01 0.169051E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:24:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:24:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995908228810 47.99999999999999 4.0917711899624010E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.267 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.619 b= 10.956 c= 10.043 + alpha= 89.710 beta= 90.124 gamma= 92.711 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62515866 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:24:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088989589E+03 -0.19053E-05 0.35032E-03 + 20 -0.2088989625E+03 -0.31809E-07 0.11281E-06 + 30 -0.2088989626E+03 -0.61318E-09 0.18541E-08 + 40 -0.2088989626E+03 -0.41436E-09 0.23490E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:25:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088989626E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256043428E+02 ( 0.47001E+00/electron) + hartree energy : 0.4590393828E+02 ( 0.95633E+00/electron) + exc-corr energy : -0.5259972625E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009777240E+03 ( -0.95704E+01/ion) + + kinetic (planewave) : 0.1483537030E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1453739735E+03 ( -0.30286E+01/electron) + V_nl (planewave) : -0.4205180046E+01 ( -0.87608E-01/electron) + V_Coul (planewave) : 0.9180787655E+02 ( 0.19127E+01/electron) + V_xc. (planewave) : -0.6802199171E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8479280677E+00 + + orbital energies: + 0.6138405E+00 ( 16.704eV) + 0.5945696E+00 ( 16.179eV) + 0.5785659E+00 ( 15.744eV) + 0.5677156E+00 ( 15.448eV) + 0.5558597E+00 ( 15.126eV) + 0.5358398E+00 ( 14.581eV) + 0.5237023E+00 ( 14.251eV) + 0.5203394E+00 ( 14.159eV) + 0.4947715E+00 ( 13.464eV) + 0.4875380E+00 ( 13.267eV) + 0.4707849E+00 ( 12.811eV) + 0.4567485E+00 ( 12.429eV) + 0.4537714E+00 ( 12.348eV) + 0.4330355E+00 ( 11.784eV) + 0.4291256E+00 ( 11.677eV) + 0.4152467E+00 ( 11.300eV) + 0.4106134E+00 ( 11.173eV) + 0.3989045E+00 ( 10.855eV) + 0.3837082E+00 ( 10.441eV) + 0.3583362E+00 ( 9.751eV) + 0.3563396E+00 ( 9.697eV) + 0.3374599E+00 ( 9.183eV) + 0.3275940E+00 ( 8.914eV) + 0.3157134E+00 ( 8.591eV) + 0.2972435E+00 ( 8.088eV) + 0.2969816E+00 ( 8.081eV) + 0.2832592E+00 ( 7.708eV) + 0.2781541E+00 ( 7.569eV) + 0.2524761E+00 ( 6.870eV) + 0.2268562E+00 ( 6.173eV) + 0.2049528E+00 ( 5.577eV) + 0.2018836E+00 ( 5.494eV) + 0.1879621E+00 ( 5.115eV) + 0.1721280E+00 ( 4.684eV) + 0.1586817E+00 ( 4.318eV) + 0.1350286E+00 ( 3.674eV) + -0.7307517E-01 ( -1.988eV) + -0.7798446E-01 ( -2.122eV) + -0.1293095E+00 ( -3.519eV) + -0.1517441E+00 ( -4.129eV) + -0.1528005E+00 ( -4.158eV) + -0.1766283E+00 ( -4.806eV) + -0.1826718E+00 ( -4.971eV) + -0.2468462E+00 ( -6.717eV) + -0.2520073E+00 ( -6.858eV) + -0.2815749E+00 ( -7.662eV) + -0.3040594E+00 ( -8.274eV) + -0.4068132E+00 ( -11.070eV) + + Total PSPW energy : -0.2088989626E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306039E+01 + main loop : 0.113259E+02 + epilogue : 0.369730E-01 + total : 0.144232E+02 + cputime/step: 0.159519E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.870721E-01 0.122637E-02 + dot products : 0.226231E+01 0.318635E-01 + geodesic : 0.193167E+01 0.272066E-01 + ffm_dgemm : 0.378773E+00 0.533483E-02 + fmf_dgemm : 0.156556E+01 0.220502E-01 + m_diagonalize : 0.368917E-01 0.519601E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250762E+00 0.353186E-02 + local pseudopotentials : 0.636101E-03 0.895917E-05 + non-local pseudopotentials : 0.300261E+01 0.422902E-01 + hartree potentials : 0.108607E-01 0.152967E-03 + ion-ion interaction : 0.117997E+01 0.166193E-01 + structure factors : 0.954504E-01 0.134437E-02 + phase factors : 0.729561E-04 0.102755E-05 + masking and packing : 0.318373E+00 0.448413E-02 + queue fft : 0.324912E+01 0.457622E-01 + queue fft (serial) : 0.175181E+01 0.246734E-01 + queue fft (message passing): 0.122346E+01 0.172318E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:25:05 2011 <<< +warning: line search wanted E= -208.900598 found E= -208.896905 Flipped sign to alpha=-0.01 + + -------- + Step 187 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06157468 5.24517635 3.33331014 + 2 Si 14.0000 4.11618697 5.44127511 7.50773184 + 3 Si 14.0000 1.09344952 9.73282304 4.38019642 + 4 Si 14.0000 4.08431213 0.95362842 6.46084556 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79921966 7.61525473 8.96596769 + 7 Mg 12.0000 4.37854200 3.07119673 1.87507429 + 8 O 8.0000 1.00095389 8.18881356 1.87096490 + 9 O 8.0000 4.17680777 2.49763789 8.97007708 + 10 O 8.0000 3.57208463 6.66399733 4.34260243 + 11 O 8.0000 1.60567702 4.02245413 6.49843955 + 12 O 8.0000 1.60307217 4.40288559 0.47194964 + 13 O 8.0000 3.57468949 6.28356586 10.36909234 + 14 O 8.0000 1.72049908 1.35396704 2.72157571 + 15 O 8.0000 3.45726258 9.33248442 8.11946627 + 16 O 8.0000 4.51270965 10.30445875 3.95596594 + 17 O 8.0000 0.66505200 0.38199271 6.88507604 + 18 O 8.0000 -0.02094297 7.30310992 5.85630647 + 19 O 8.0000 5.19870462 3.38334153 4.98473551 + 20 H 1.0000 4.44629005 7.11834928 2.64563046 + 21 H 1.0000 0.73147160 3.56810218 8.19541152 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.274 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.112 gamma= 92.765 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:25:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.112 gamma= 92.765 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:25:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089061601E+03 -0.21994E-05 0.35064E-03 + 20 -0.2089061642E+03 -0.35340E-07 0.12778E-06 + 30 -0.2089061643E+03 -0.68016E-09 0.20983E-08 + 40 -0.2089061643E+03 -0.44589E-09 0.25056E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:25:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089061643E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258355841E+02 ( 0.47049E+00/electron) + hartree energy : 0.4595180852E+02 ( 0.95733E+00/electron) + exc-corr energy : -0.5260568976E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009621942E+03 ( -0.95696E+01/ion) + + kinetic (planewave) : 0.1483940178E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1454655710E+03 ( -0.30305E+01/electron) + V_nl (planewave) : -0.4218535554E+01 ( -0.87886E-01/electron) + V_Coul (planewave) : 0.9190361704E+02 ( 0.19147E+01/electron) + V_xc. (planewave) : -0.6802996980E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8478135524E+00 + + orbital energies: + 0.6141200E+00 ( 16.711eV) + 0.5947537E+00 ( 16.184eV) + 0.5784171E+00 ( 15.740eV) + 0.5674792E+00 ( 15.442eV) + 0.5561449E+00 ( 15.134eV) + 0.5356539E+00 ( 14.576eV) + 0.5241885E+00 ( 14.264eV) + 0.5206367E+00 ( 14.167eV) + 0.4950315E+00 ( 13.471eV) + 0.4877245E+00 ( 13.272eV) + 0.4715253E+00 ( 12.831eV) + 0.4569074E+00 ( 12.433eV) + 0.4536745E+00 ( 12.345eV) + 0.4336056E+00 ( 11.799eV) + 0.4291560E+00 ( 11.678eV) + 0.4155863E+00 ( 11.309eV) + 0.4107833E+00 ( 11.178eV) + 0.3992934E+00 ( 10.865eV) + 0.3839461E+00 ( 10.448eV) + 0.3587858E+00 ( 9.763eV) + 0.3567464E+00 ( 9.708eV) + 0.3375294E+00 ( 9.185eV) + 0.3278116E+00 ( 8.920eV) + 0.3160499E+00 ( 8.600eV) + 0.2973262E+00 ( 8.091eV) + 0.2973014E+00 ( 8.090eV) + 0.2832498E+00 ( 7.708eV) + 0.2782870E+00 ( 7.573eV) + 0.2527346E+00 ( 6.877eV) + 0.2269811E+00 ( 6.177eV) + 0.2053905E+00 ( 5.589eV) + 0.2019733E+00 ( 5.496eV) + 0.1882175E+00 ( 5.122eV) + 0.1725910E+00 ( 4.696eV) + 0.1587362E+00 ( 4.319eV) + 0.1356047E+00 ( 3.690eV) + -0.7307669E-01 ( -1.989eV) + -0.7767721E-01 ( -2.114eV) + -0.1292496E+00 ( -3.517eV) + -0.1514236E+00 ( -4.120eV) + -0.1522913E+00 ( -4.144eV) + -0.1762285E+00 ( -4.795eV) + -0.1820947E+00 ( -4.955eV) + -0.2468106E+00 ( -6.716eV) + -0.2516741E+00 ( -6.848eV) + -0.2813553E+00 ( -7.656eV) + -0.3036771E+00 ( -8.264eV) + -0.4066065E+00 ( -11.064eV) + + Total PSPW energy : -0.2089061643E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00116 -0.00512 0.01007 ) + 2 Si ( -0.00116 0.00512 -0.01007 ) + 3 Si ( 0.00241 0.00556 -0.00568 ) + 4 Si ( -0.00241 -0.00556 0.00568 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01064 0.00279 -0.00024 ) + 7 Mg ( 0.01064 -0.00279 0.00024 ) + 8 O ( 0.01674 0.00169 0.00571 ) + 9 O ( -0.01674 -0.00169 -0.00571 ) + 10 O ( 0.00748 -0.00137 0.00217 ) + 11 O ( -0.00748 0.00137 -0.00217 ) + 12 O ( 0.00306 -0.02095 -0.00754 ) + 13 O ( -0.00306 0.02095 0.00754 ) + 14 O ( 0.00322 -0.00193 0.02211 ) + 15 O ( -0.00322 0.00193 -0.02211 ) + 16 O ( -0.04147 -0.02070 0.02521 ) + 17 O ( 0.04147 0.02070 -0.02521 ) + 18 O ( 0.00876 0.00383 -0.01738 ) + 19 O ( -0.00876 -0.00383 0.01738 ) + 20 H ( 0.00334 0.01087 -0.00540 ) + 21 H ( -0.00334 -0.01087 0.00540 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100404E+00 + |F|/nion = 0.478114E-02 + max|Fatom|= 0.527592E-01 ( 2.713eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04748 0.03232 -0.03156 ) + ( 0.04727 0.02090 -0.02517 ) + ( -0.02647 -0.01987 0.07796 ) + =================================================== + |S| = 0.12154E+00 + pressure = 0.488E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04173 + dE/db = 0.02059 + dE/dc = 0.08137 + dE/dalpha = 0.26207 + dE/dbeta = 0.21517 + dE/dgamma = -0.32457 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304761E+01 + main loop : 0.159304E+02 + epilogue : 0.366728E-01 + total : 0.190147E+02 + cputime/step: 0.221256E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.115124E+00 0.159894E-02 + dot products : 0.250101E+01 0.347362E-01 + geodesic : 0.197292E+01 0.274017E-01 + ffm_dgemm : 0.374147E+00 0.519649E-02 + fmf_dgemm : 0.151829E+01 0.210874E-01 + m_diagonalize : 0.368054E-01 0.511186E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254174E+00 0.353020E-02 + local pseudopotentials : 0.450087E-02 0.625120E-04 + non-local pseudopotentials : 0.326253E+01 0.453129E-01 + hartree potentials : 0.108666E-01 0.150926E-03 + ion-ion interaction : 0.212673E+01 0.295380E-01 + structure factors : 0.111079E+00 0.154276E-02 + phase factors : 0.607967E-04 0.844399E-06 + masking and packing : 0.342376E+00 0.475523E-02 + queue fft : 0.328137E+01 0.455746E-01 + queue fft (serial) : 0.178697E+01 0.248190E-01 + queue fft (message passing): 0.121936E+01 0.169356E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:25:24 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 187 -208.90616431 -7.0D-03 0.30475 0.10765 0.00042 0.00305 15428.4 + ok + + Forcing step in negative mode 1 eval=-2.4D+03 grad= 4.3D-02 step=-9.0D-03 + Taking step in negative mode 2 eval=-1.9D+00 grad=-2.4D-02 step= 1.3D-02 + Restricting overall step due to large component. alpha= 0.32 + Restricting overall step due to uphill motion. alpha= 0.29 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:25:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970743416544 48.00000000000000 2.9256583456316321E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.530 -0.341 0.846 > + a2=< -0.083 10.950 0.042 > + a3=< -1.287 0.011 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.081 -0.003 0.620 > + lattice: a= 6.593 b= 10.950 c= 10.042 + alpha= 89.664 beta= 89.988 gamma= 93.372 + omega= 723.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62329995 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:25:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088862246E+03 -0.10347E-02 0.23036E+00 + - 10 steepest descent iterations performed + 20 -0.2088881513E+03 -0.11474E-04 0.49485E-04 + 30 -0.2088881787E+03 -0.24283E-06 0.95169E-06 + 40 -0.2088881793E+03 -0.44648E-08 0.17920E-07 + 50 -0.2088881793E+03 -0.82200E-09 0.20467E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:25:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088881793E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2285949536E+02 ( 0.47624E+00/electron) + hartree energy : 0.4710958170E+02 ( 0.98145E+00/electron) + exc-corr energy : -0.5266607648E+02 ( -0.10972E+01/electron) + ion-ion energy : -0.2000842838E+03 ( -0.95278E+01/ion) + + kinetic (planewave) : 0.1487164643E+03 ( 0.30983E+01/electron) + V_local (planewave) : -0.1477152833E+03 ( -0.30774E+01/electron) + V_nl (planewave) : -0.4248581697E+01 ( -0.88512E-01/electron) + V_Coul (planewave) : 0.9421916340E+02 ( 0.19629E+01/electron) + V_xc. (planewave) : -0.6811226730E+02 ( -0.14190E+01/electron) + Virial Coefficient : -0.8462880659E+00 + + orbital energies: + 0.6227664E+00 ( 16.946eV) + 0.5914842E+00 ( 16.095eV) + 0.5767648E+00 ( 15.695eV) + 0.5609518E+00 ( 15.264eV) + 0.5604352E+00 ( 15.250eV) + 0.5375157E+00 ( 14.627eV) + 0.5275515E+00 ( 14.356eV) + 0.5238772E+00 ( 14.256eV) + 0.5020162E+00 ( 13.661eV) + 0.4924462E+00 ( 13.400eV) + 0.4887869E+00 ( 13.301eV) + 0.4552947E+00 ( 12.389eV) + 0.4527195E+00 ( 12.319eV) + 0.4460821E+00 ( 12.139eV) + 0.4288292E+00 ( 11.669eV) + 0.4162646E+00 ( 11.327eV) + 0.4128491E+00 ( 11.234eV) + 0.4052739E+00 ( 11.028eV) + 0.3848097E+00 ( 10.471eV) + 0.3676324E+00 ( 10.004eV) + 0.3597908E+00 ( 9.790eV) + 0.3356279E+00 ( 9.133eV) + 0.3296188E+00 ( 8.969eV) + 0.3190704E+00 ( 8.682eV) + 0.3048838E+00 ( 8.296eV) + 0.2967730E+00 ( 8.076eV) + 0.2804463E+00 ( 7.631eV) + 0.2778817E+00 ( 7.562eV) + 0.2585437E+00 ( 7.035eV) + 0.2316306E+00 ( 6.303eV) + 0.2154710E+00 ( 5.863eV) + 0.2032273E+00 ( 5.530eV) + 0.1915900E+00 ( 5.213eV) + 0.1829879E+00 ( 4.979eV) + 0.1507496E+00 ( 4.102eV) + 0.1450449E+00 ( 3.947eV) + -0.7472002E-01 ( -2.033eV) + -0.7977492E-01 ( -2.171eV) + -0.1332068E+00 ( -3.625eV) + -0.1480467E+00 ( -4.029eV) + -0.1480977E+00 ( -4.030eV) + -0.1712787E+00 ( -4.661eV) + -0.1731628E+00 ( -4.712eV) + -0.2459151E+00 ( -6.692eV) + -0.2533916E+00 ( -6.895eV) + -0.2793824E+00 ( -7.602eV) + -0.2963795E+00 ( -8.065eV) + -0.4045847E+00 ( -11.009eV) + + Total PSPW energy : -0.2088881793E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306606E+01 + main loop : 0.174851E+02 + epilogue : 0.371661E-01 + total : 0.205883E+02 + cputime/step: 0.157523E+00 ( 111 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.133998E+00 0.120719E-02 + dot products : 0.364518E+01 0.328395E-01 + geodesic : 0.295801E+01 0.266487E-01 + ffm_dgemm : 0.679358E+00 0.612034E-02 + fmf_dgemm : 0.240356E+01 0.216537E-01 + m_diagonalize : 0.528994E-01 0.476571E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.391913E+00 0.353075E-02 + local pseudopotentials : 0.569820E-03 0.513352E-05 + non-local pseudopotentials : 0.478718E+01 0.431277E-01 + hartree potentials : 0.158536E-01 0.142826E-03 + ion-ion interaction : 0.147488E+01 0.132872E-01 + structure factors : 0.133900E+00 0.120630E-02 + phase factors : 0.810623E-04 0.730291E-06 + masking and packing : 0.497082E+00 0.447821E-02 + queue fft : 0.513401E+01 0.462523E-01 + queue fft (serial) : 0.275477E+01 0.248177E-01 + queue fft (message passing): 0.194507E+01 0.175231E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:25:44 2011 <<< + Line search: + step= 0.29 grad=-1.0D-01 hess= 5.6D-01 energy= -208.888179 mode=bracket + new step= 0.09 predicted energy= -208.910663 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:25:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.548 -0.295 0.843 > + a2=< -0.082 10.953 0.041 > + a3=< -1.294 0.007 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.609 b= 10.954 c= 10.043 + alpha= 89.693 beta= 90.074 gamma= 92.952 + omega= 726.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62446435 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:25:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088961736E+03 -0.50287E-03 0.10999E+00 + 20 -0.2088971173E+03 -0.82099E-05 0.25023E-04 + 30 -0.2088971340E+03 -0.17054E-06 0.44071E-06 + 40 -0.2088971344E+03 -0.29395E-08 0.89216E-08 + 50 -0.2088971344E+03 -0.92324E-09 0.49978E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:26:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088971344E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2267704529E+02 ( 0.47244E+00/electron) + hartree energy : 0.4626483976E+02 ( 0.96385E+00/electron) + exc-corr energy : -0.5262042780E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2007391327E+03 ( -0.95590E+01/ion) + + kinetic (planewave) : 0.1484592856E+03 ( 0.30929E+01/electron) + V_local (planewave) : -0.1460454183E+03 ( -0.30426E+01/electron) + V_nl (planewave) : -0.4216280902E+01 ( -0.87839E-01/electron) + V_Coul (planewave) : 0.9252967952E+02 ( 0.19277E+01/electron) + V_xc. (planewave) : -0.6805022062E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8472507449E+00 + + orbital energies: + 0.6163412E+00 ( 16.772eV) + 0.5938049E+00 ( 16.158eV) + 0.5776394E+00 ( 15.718eV) + 0.5653282E+00 ( 15.383eV) + 0.5575347E+00 ( 15.171eV) + 0.5335442E+00 ( 14.519eV) + 0.5282753E+00 ( 14.375eV) + 0.5218066E+00 ( 14.199eV) + 0.4969794E+00 ( 13.524eV) + 0.4880971E+00 ( 13.282eV) + 0.4773546E+00 ( 12.990eV) + 0.4563138E+00 ( 12.417eV) + 0.4527957E+00 ( 12.321eV) + 0.4380561E+00 ( 11.920eV) + 0.4290116E+00 ( 11.674eV) + 0.4161143E+00 ( 11.323eV) + 0.4113740E+00 ( 11.194eV) + 0.4013700E+00 ( 10.922eV) + 0.3844120E+00 ( 10.460eV) + 0.3616609E+00 ( 9.841eV) + 0.3580402E+00 ( 9.743eV) + 0.3373309E+00 ( 9.179eV) + 0.3284677E+00 ( 8.938eV) + 0.3173144E+00 ( 8.635eV) + 0.2997333E+00 ( 8.156eV) + 0.2973306E+00 ( 8.091eV) + 0.2819055E+00 ( 7.671eV) + 0.2790932E+00 ( 7.595eV) + 0.2542621E+00 ( 6.919eV) + 0.2285440E+00 ( 6.219eV) + 0.2085811E+00 ( 5.676eV) + 0.2022619E+00 ( 5.504eV) + 0.1894476E+00 ( 5.155eV) + 0.1758000E+00 ( 4.784eV) + 0.1566972E+00 ( 4.264eV) + 0.1392539E+00 ( 3.789eV) + -0.7527650E-01 ( -2.048eV) + -0.7676469E-01 ( -2.089eV) + -0.1312730E+00 ( -3.572eV) + -0.1503139E+00 ( -4.090eV) + -0.1506220E+00 ( -4.099eV) + -0.1744524E+00 ( -4.747eV) + -0.1788481E+00 ( -4.867eV) + -0.2482661E+00 ( -6.756eV) + -0.2499783E+00 ( -6.802eV) + -0.2806425E+00 ( -7.637eV) + -0.3010718E+00 ( -8.193eV) + -0.4058455E+00 ( -11.044eV) + + Total PSPW energy : -0.2088971344E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305043E+01 + main loop : 0.153234E+02 + epilogue : 0.373459E-01 + total : 0.184112E+02 + cputime/step: 0.159619E+00 ( 96 evalulations, 43 linesearches) + + +Time spent doing total step + FFTs : 0.116810E+00 0.121677E-02 + dot products : 0.309933E+01 0.322847E-01 + geodesic : 0.291592E+01 0.303742E-01 + ffm_dgemm : 0.521593E+00 0.543326E-02 + fmf_dgemm : 0.214266E+01 0.223194E-01 + m_diagonalize : 0.507188E-01 0.528321E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338274E+00 0.352369E-02 + local pseudopotentials : 0.564098E-03 0.587602E-05 + non-local pseudopotentials : 0.392968E+01 0.409342E-01 + hartree potentials : 0.145721E-01 0.151793E-03 + ion-ion interaction : 0.147532E+01 0.153679E-01 + structure factors : 0.121712E+00 0.126783E-02 + phase factors : 0.591278E-04 0.615915E-06 + masking and packing : 0.429513E+00 0.447410E-02 + queue fft : 0.440123E+01 0.458462E-01 + queue fft (serial) : 0.238005E+01 0.247922E-01 + queue fft (message passing): 0.165368E+01 0.172258E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:26:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:26:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995877414583 48.00000000000000 4.1225854168658316E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.103 gamma= 92.812 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486490 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:26:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088938636E+03 -0.59182E-04 0.12416E-01 + 20 -0.2088939739E+03 -0.94056E-06 0.29294E-05 + 30 -0.2088939758E+03 -0.19407E-07 0.50515E-07 + 40 -0.2088939758E+03 -0.76186E-09 0.94787E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:26:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088939758E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260912548E+02 ( 0.47102E+00/electron) + hartree energy : 0.4601772298E+02 ( 0.95870E+00/electron) + exc-corr energy : -0.5260715134E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009103096E+03 ( -0.95672E+01/ion) + + kinetic (planewave) : 0.1483823437E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1455743975E+03 ( -0.30328E+01/electron) + V_nl (planewave) : -0.4202184035E+01 ( -0.87546E-01/electron) + V_Coul (planewave) : 0.9203544596E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6803208262E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476292737E+00 + + orbital energies: + 0.6145764E+00 ( 16.724eV) + 0.5945206E+00 ( 16.178eV) + 0.5781039E+00 ( 15.731eV) + 0.5671330E+00 ( 15.433eV) + 0.5565328E+00 ( 15.144eV) + 0.5356641E+00 ( 14.576eV) + 0.5253999E+00 ( 14.297eV) + 0.5210364E+00 ( 14.178eV) + 0.4954807E+00 ( 13.483eV) + 0.4876502E+00 ( 13.270eV) + 0.4730212E+00 ( 12.872eV) + 0.4568425E+00 ( 12.431eV) + 0.4534836E+00 ( 12.340eV) + 0.4347497E+00 ( 11.830eV) + 0.4290311E+00 ( 11.675eV) + 0.4157832E+00 ( 11.314eV) + 0.4109620E+00 ( 11.183eV) + 0.3998407E+00 ( 10.880eV) + 0.3840915E+00 ( 10.452eV) + 0.3595536E+00 ( 9.784eV) + 0.3571292E+00 ( 9.718eV) + 0.3376932E+00 ( 9.189eV) + 0.3279665E+00 ( 8.924eV) + 0.3164795E+00 ( 8.612eV) + 0.2981002E+00 ( 8.112eV) + 0.2973456E+00 ( 8.091eV) + 0.2829947E+00 ( 7.701eV) + 0.2784485E+00 ( 7.577eV) + 0.2530007E+00 ( 6.885eV) + 0.2273902E+00 ( 6.188eV) + 0.2061904E+00 ( 5.611eV) + 0.2021314E+00 ( 5.500eV) + 0.1885799E+00 ( 5.132eV) + 0.1734500E+00 ( 4.720eV) + 0.1583266E+00 ( 4.308eV) + 0.1366200E+00 ( 3.718eV) + -0.7371244E-01 ( -2.006eV) + -0.7754926E-01 ( -2.110eV) + -0.1298581E+00 ( -3.534eV) + -0.1513379E+00 ( -4.118eV) + -0.1518667E+00 ( -4.133eV) + -0.1758263E+00 ( -4.785eV) + -0.1813238E+00 ( -4.934eV) + -0.2471931E+00 ( -6.727eV) + -0.2513323E+00 ( -6.839eV) + -0.2812362E+00 ( -7.653eV) + -0.3030545E+00 ( -8.247eV) + -0.4064501E+00 ( -11.060eV) + + Total PSPW energy : -0.2088939758E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306577E+01 + main loop : 0.135346E+02 + epilogue : 0.367029E-01 + total : 0.166371E+02 + cputime/step: 0.159231E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.103586E+00 0.121866E-02 + dot products : 0.276373E+01 0.325144E-01 + geodesic : 0.245202E+01 0.288473E-01 + ffm_dgemm : 0.463118E+00 0.544845E-02 + fmf_dgemm : 0.193014E+01 0.227076E-01 + m_diagonalize : 0.451181E-01 0.530801E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299575E+00 0.352441E-02 + local pseudopotentials : 0.565052E-03 0.664767E-05 + non-local pseudopotentials : 0.358643E+01 0.421933E-01 + hartree potentials : 0.137124E-01 0.161322E-03 + ion-ion interaction : 0.118482E+01 0.139391E-01 + structure factors : 0.104435E+00 0.122865E-02 + phase factors : 0.600815E-04 0.706841E-06 + masking and packing : 0.381007E+00 0.448243E-02 + queue fft : 0.393494E+01 0.462934E-01 + queue fft (serial) : 0.211024E+01 0.248263E-01 + queue fft (message passing): 0.149410E+01 0.175776E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:26:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:26:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995879461266 47.99999999999999 4.1205387340426114E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.268 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.709 beta= 90.122 gamma= 92.718 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62513466 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:26:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088980174E+03 -0.29539E-04 0.55669E-02 + 20 -0.2088980724E+03 -0.45548E-06 0.16015E-05 + 30 -0.2088980733E+03 -0.92746E-08 0.25480E-07 + 40 -0.2088980733E+03 -0.80119E-09 0.38528E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:26:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088980733E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2256022071E+02 ( 0.47000E+00/electron) + hartree energy : 0.4586906143E+02 ( 0.95561E+00/electron) + exc-corr energy : -0.5260031412E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2010115459E+03 ( -0.95720E+01/ion) + + kinetic (planewave) : 0.1483548759E+03 ( 0.30907E+01/electron) + V_local (planewave) : -0.1453048546E+03 ( -0.30272E+01/electron) + V_nl (planewave) : -0.4205296013E+01 ( -0.87610E-01/electron) + V_Coul (planewave) : 0.9173812287E+02 ( 0.19112E+01/electron) + V_xc. (planewave) : -0.6802262740E+02 ( -0.14171E+01/electron) + Virial Coefficient : -0.8479307095E+00 + + orbital energies: + 0.6137381E+00 ( 16.701eV) + 0.5950122E+00 ( 16.191eV) + 0.5786904E+00 ( 15.747eV) + 0.5681206E+00 ( 15.459eV) + 0.5559060E+00 ( 15.127eV) + 0.5362562E+00 ( 14.592eV) + 0.5233507E+00 ( 14.241eV) + 0.5203394E+00 ( 14.159eV) + 0.4947337E+00 ( 13.462eV) + 0.4876985E+00 ( 13.271eV) + 0.4702429E+00 ( 12.796eV) + 0.4570940E+00 ( 12.438eV) + 0.4539855E+00 ( 12.354eV) + 0.4326220E+00 ( 11.772eV) + 0.4291714E+00 ( 11.678eV) + 0.4153871E+00 ( 11.303eV) + 0.4106435E+00 ( 11.174eV) + 0.3987803E+00 ( 10.851eV) + 0.3837565E+00 ( 10.443eV) + 0.3581208E+00 ( 9.745eV) + 0.3563886E+00 ( 9.698eV) + 0.3375283E+00 ( 9.185eV) + 0.3277087E+00 ( 8.917eV) + 0.3156748E+00 ( 8.590eV) + 0.2973567E+00 ( 8.092eV) + 0.2967360E+00 ( 8.075eV) + 0.2835217E+00 ( 7.715eV) + 0.2780373E+00 ( 7.566eV) + 0.2523410E+00 ( 6.867eV) + 0.2267702E+00 ( 6.171eV) + 0.2045830E+00 ( 5.567eV) + 0.2019397E+00 ( 5.495eV) + 0.1879085E+00 ( 5.113eV) + 0.1718443E+00 ( 4.676eV) + 0.1591302E+00 ( 4.330eV) + 0.1345913E+00 ( 3.662eV) + -0.7265083E-01 ( -1.977eV) + -0.7802602E-01 ( -2.123eV) + -0.1287823E+00 ( -3.504eV) + -0.1517006E+00 ( -4.128eV) + -0.1529507E+00 ( -4.162eV) + -0.1767613E+00 ( -4.810eV) + -0.1829988E+00 ( -4.980eV) + -0.2466347E+00 ( -6.711eV) + -0.2521785E+00 ( -6.862eV) + -0.2816274E+00 ( -7.664eV) + -0.3044217E+00 ( -8.284eV) + -0.4068667E+00 ( -11.071eV) + + Total PSPW energy : -0.2088980733E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305895E+01 + main loop : 0.128138E+02 + epilogue : 0.380659E-01 + total : 0.159108E+02 + cputime/step: 0.154383E+00 ( 83 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.101537E+00 0.122333E-02 + dot products : 0.256107E+01 0.308563E-01 + geodesic : 0.220617E+01 0.265804E-01 + ffm_dgemm : 0.438013E+00 0.527727E-02 + fmf_dgemm : 0.181924E+01 0.219186E-01 + m_diagonalize : 0.427012E-01 0.514473E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292858E+00 0.352841E-02 + local pseudopotentials : 0.578880E-03 0.697446E-05 + non-local pseudopotentials : 0.340442E+01 0.410171E-01 + hartree potentials : 0.130289E-01 0.156974E-03 + ion-ion interaction : 0.117965E+01 0.142127E-01 + structure factors : 0.101426E+00 0.122200E-02 + phase factors : 0.638962E-04 0.769833E-06 + masking and packing : 0.370212E+00 0.446038E-02 + queue fft : 0.377382E+01 0.454678E-01 + queue fft (serial) : 0.204206E+01 0.246032E-01 + queue fft (message passing): 0.141577E+01 0.170575E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:26:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:26:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986765754743 48.00000000000000 1.3234245256654731E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.103 gamma= 92.812 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486490 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:26:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088940372E+03 -0.27579E-04 0.52496E-02 + 20 -0.2088940886E+03 -0.42862E-06 0.15204E-05 + 30 -0.2088940895E+03 -0.87268E-08 0.23910E-07 + 40 -0.2088940895E+03 -0.80169E-09 0.37551E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:26:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088940895E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2261188318E+02 ( 0.47108E+00/electron) + hartree energy : 0.4601157693E+02 ( 0.95857E+00/electron) + exc-corr energy : -0.5260664681E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009191734E+03 ( -0.95676E+01/ion) + + kinetic (planewave) : 0.1483801960E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1455583082E+03 ( -0.30325E+01/electron) + V_nl (planewave) : -0.4201734041E+01 ( -0.87536E-01/electron) + V_Coul (planewave) : 0.9202315387E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6803142445E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476084829E+00 + + orbital energies: + 0.6146371E+00 ( 16.725eV) + 0.5945458E+00 ( 16.179eV) + 0.5780019E+00 ( 15.728eV) + 0.5671961E+00 ( 15.434eV) + 0.5565768E+00 ( 15.145eV) + 0.5356900E+00 ( 14.577eV) + 0.5253458E+00 ( 14.296eV) + 0.5211336E+00 ( 14.181eV) + 0.4955015E+00 ( 13.483eV) + 0.4877069E+00 ( 13.271eV) + 0.4731392E+00 ( 12.875eV) + 0.4569057E+00 ( 12.433eV) + 0.4533955E+00 ( 12.338eV) + 0.4348089E+00 ( 11.832eV) + 0.4290713E+00 ( 11.676eV) + 0.4157629E+00 ( 11.314eV) + 0.4109998E+00 ( 11.184eV) + 0.3998295E+00 ( 10.880eV) + 0.3841308E+00 ( 10.453eV) + 0.3595345E+00 ( 9.784eV) + 0.3571057E+00 ( 9.717eV) + 0.3377708E+00 ( 9.191eV) + 0.3280410E+00 ( 8.927eV) + 0.3164338E+00 ( 8.611eV) + 0.2980418E+00 ( 8.110eV) + 0.2973019E+00 ( 8.090eV) + 0.2831469E+00 ( 7.705eV) + 0.2785289E+00 ( 7.579eV) + 0.2529904E+00 ( 6.884eV) + 0.2273993E+00 ( 6.188eV) + 0.2061492E+00 ( 5.610eV) + 0.2021016E+00 ( 5.500eV) + 0.1885742E+00 ( 5.131eV) + 0.1736839E+00 ( 4.726eV) + 0.1583204E+00 ( 4.308eV) + 0.1365431E+00 ( 3.716eV) + -0.7373888E-01 ( -2.007eV) + -0.7756702E-01 ( -2.111eV) + -0.1296727E+00 ( -3.529eV) + -0.1512978E+00 ( -4.117eV) + -0.1518268E+00 ( -4.131eV) + -0.1756183E+00 ( -4.779eV) + -0.1812531E+00 ( -4.932eV) + -0.2471942E+00 ( -6.727eV) + -0.2513118E+00 ( -6.839eV) + -0.2812757E+00 ( -7.654eV) + -0.3029783E+00 ( -8.245eV) + -0.4063703E+00 ( -11.058eV) + + Total PSPW energy : -0.2088940895E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308994E+01 + main loop : 0.125252E+02 + epilogue : 0.372710E-01 + total : 0.156524E+02 + cputime/step: 0.154632E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.989108E-01 0.122112E-02 + dot products : 0.242624E+01 0.299536E-01 + geodesic : 0.218991E+01 0.270359E-01 + ffm_dgemm : 0.440138E+00 0.543380E-02 + fmf_dgemm : 0.181015E+01 0.223475E-01 + m_diagonalize : 0.425925E-01 0.525834E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.285716E+00 0.352736E-02 + local pseudopotentials : 0.582933E-03 0.719671E-05 + non-local pseudopotentials : 0.323422E+01 0.399287E-01 + hartree potentials : 0.120828E-01 0.149171E-03 + ion-ion interaction : 0.117963E+01 0.145633E-01 + structure factors : 0.988066E-01 0.121983E-02 + phase factors : 0.641346E-04 0.791785E-06 + masking and packing : 0.374191E+00 0.461965E-02 + queue fft : 0.372261E+01 0.459581E-01 + queue fft (serial) : 0.201314E+01 0.248535E-01 + queue fft (message passing): 0.140457E+01 0.173404E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:26:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:26:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.103 gamma= 92.812 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486490 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:26:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088942613E+03 -0.91452E-06 0.19870E-03 + 20 -0.2088942629E+03 -0.11150E-07 0.57164E-07 + 30 -0.2088942629E+03 -0.82105E-09 0.22961E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:27:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088942629E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2261736037E+02 ( 0.47120E+00/electron) + hartree energy : 0.4599946587E+02 ( 0.95832E+00/electron) + exc-corr energy : -0.5260562828E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009366246E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483758585E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455265728E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4200761663E+01 ( -0.87516E-01/electron) + V_Coul (planewave) : 0.9199893174E+02 ( 0.19166E+01/electron) + V_xc. (planewave) : -0.6803009548E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8475671137E+00 + + orbital energies: + 0.6147597E+00 ( 16.729eV) + 0.5945990E+00 ( 16.180eV) + 0.5778002E+00 ( 15.723eV) + 0.5673229E+00 ( 15.438eV) + 0.5566644E+00 ( 15.148eV) + 0.5357375E+00 ( 14.578eV) + 0.5252385E+00 ( 14.293eV) + 0.5213269E+00 ( 14.186eV) + 0.4955409E+00 ( 13.484eV) + 0.4878231E+00 ( 13.274eV) + 0.4733796E+00 ( 12.881eV) + 0.4570364E+00 ( 12.437eV) + 0.4532166E+00 ( 12.333eV) + 0.4349284E+00 ( 11.835eV) + 0.4291515E+00 ( 11.678eV) + 0.4157209E+00 ( 11.312eV) + 0.4110736E+00 ( 11.186eV) + 0.3998042E+00 ( 10.879eV) + 0.3842069E+00 ( 10.455eV) + 0.3594972E+00 ( 9.782eV) + 0.3570593E+00 ( 9.716eV) + 0.3379267E+00 ( 9.196eV) + 0.3281886E+00 ( 8.931eV) + 0.3163397E+00 ( 8.608eV) + 0.2979227E+00 ( 8.107eV) + 0.2972107E+00 ( 8.088eV) + 0.2834542E+00 ( 7.713eV) + 0.2786927E+00 ( 7.584eV) + 0.2529673E+00 ( 6.884eV) + 0.2274169E+00 ( 6.188eV) + 0.2060682E+00 ( 5.607eV) + 0.2020412E+00 ( 5.498eV) + 0.1885595E+00 ( 5.131eV) + 0.1741545E+00 ( 4.739eV) + 0.1583063E+00 ( 4.308eV) + 0.1363922E+00 ( 3.711eV) + -0.7379116E-01 ( -2.008eV) + -0.7760421E-01 ( -2.112eV) + -0.1293017E+00 ( -3.519eV) + -0.1512174E+00 ( -4.115eV) + -0.1517484E+00 ( -4.129eV) + -0.1752047E+00 ( -4.768eV) + -0.1811119E+00 ( -4.928eV) + -0.2471992E+00 ( -6.727eV) + -0.2512733E+00 ( -6.838eV) + -0.2813560E+00 ( -7.656eV) + -0.3028296E+00 ( -8.240eV) + -0.4062113E+00 ( -11.054eV) + + Total PSPW energy : -0.2088942629E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222552E+00 + main loop : 0.935566E+01 + epilogue : 0.365069E-01 + total : 0.961472E+01 + cputime/step: 0.161305E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.711761E-01 0.122717E-02 + dot products : 0.189998E+01 0.327583E-01 + geodesic : 0.169406E+01 0.292080E-01 + ffm_dgemm : 0.315321E+00 0.543656E-02 + fmf_dgemm : 0.130742E+01 0.225417E-01 + m_diagonalize : 0.300288E-01 0.517738E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204229E+00 0.352119E-02 + local pseudopotentials : 0.558853E-03 0.963540E-05 + non-local pseudopotentials : 0.245932E+01 0.424021E-01 + hartree potentials : 0.881648E-02 0.152008E-03 + ion-ion interaction : 0.884633E+00 0.152523E-01 + structure factors : 0.753241E-01 0.129869E-02 + phase factors : 0.579357E-04 0.998892E-06 + masking and packing : 0.262330E+00 0.452292E-02 + queue fft : 0.267632E+01 0.461435E-01 + queue fft (serial) : 0.143771E+01 0.247881E-01 + queue fft (message passing): 0.101445E+01 0.174906E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:27:01 2011 <<< +warning: line search wanted E= -208.910663 found E= -208.897134 Giving up search, set alpha= 0.01 + + -------- + Step 188 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06257337 5.24289371 3.33616979 + 2 Si 14.0000 4.11447780 5.44096179 7.50509740 + 3 Si 14.0000 1.09463392 9.73219981 4.37891543 + 4 Si 14.0000 4.08241725 0.95165569 6.46235175 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79812444 7.61384228 8.96546043 + 7 Mg 12.0000 4.37892673 3.07001322 1.87580676 + 8 O 8.0000 1.00242162 8.18766171 1.87117118 + 9 O 8.0000 4.17462955 2.49619379 8.97009601 + 10 O 8.0000 3.57147341 6.66169005 4.34320929 + 11 O 8.0000 1.60557776 4.02216545 6.49805790 + 12 O 8.0000 1.60409915 4.40079070 0.47388884 + 13 O 8.0000 3.57295202 6.28306480 10.36737835 + 14 O 8.0000 1.71948399 1.35508861 2.72484928 + 15 O 8.0000 3.45756718 9.32876689 8.11641791 + 16 O 8.0000 4.50862450 10.30095891 3.95771318 + 17 O 8.0000 0.66842667 0.38289659 6.88355401 + 18 O 8.0000 -0.01891278 7.30328431 5.85395132 + 19 O 8.0000 5.19596395 3.38057118 4.98731587 + 20 H 1.0000 4.44011966 7.11506744 2.63605893 + 21 H 1.0000 0.73693151 3.56878806 8.20520826 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.789 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:27:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.789 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493214 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:27:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088995576E+03 -0.32690E-05 0.52698E-03 + 20 -0.2088995635E+03 -0.43228E-07 0.22315E-06 + 30 -0.2088995636E+03 -0.83759E-09 0.20721E-08 + 40 -0.2088995636E+03 -0.53480E-09 0.32938E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:27:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088995636E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259685102E+02 ( 0.47077E+00/electron) + hartree energy : 0.4598442112E+02 ( 0.95801E+00/electron) + exc-corr energy : -0.5260634302E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009365707E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483883487E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455180625E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211357334E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9196884225E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803092016E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477181584E+00 + + orbital energies: + 0.6144032E+00 ( 16.719eV) + 0.5946691E+00 ( 16.182eV) + 0.5782620E+00 ( 15.735eV) + 0.5672448E+00 ( 15.436eV) + 0.5564183E+00 ( 15.141eV) + 0.5357997E+00 ( 14.580eV) + 0.5248012E+00 ( 14.281eV) + 0.5208332E+00 ( 14.173eV) + 0.4952861E+00 ( 13.478eV) + 0.4876410E+00 ( 13.269eV) + 0.4721086E+00 ( 12.847eV) + 0.4568109E+00 ( 12.431eV) + 0.4535977E+00 ( 12.343eV) + 0.4341831E+00 ( 11.815eV) + 0.4290432E+00 ( 11.675eV) + 0.4157402E+00 ( 11.313eV) + 0.4109185E+00 ( 11.182eV) + 0.3995291E+00 ( 10.872eV) + 0.3840166E+00 ( 10.450eV) + 0.3591733E+00 ( 9.774eV) + 0.3569262E+00 ( 9.713eV) + 0.3376064E+00 ( 9.187eV) + 0.3278406E+00 ( 8.921eV) + 0.3163050E+00 ( 8.607eV) + 0.2977832E+00 ( 8.103eV) + 0.2973546E+00 ( 8.091eV) + 0.2831775E+00 ( 7.706eV) + 0.2783496E+00 ( 7.574eV) + 0.2528611E+00 ( 6.881eV) + 0.2271760E+00 ( 6.182eV) + 0.2057932E+00 ( 5.600eV) + 0.2020705E+00 ( 5.499eV) + 0.1884336E+00 ( 5.128eV) + 0.1729663E+00 ( 4.707eV) + 0.1585758E+00 ( 4.315eV) + 0.1361463E+00 ( 3.705eV) + -0.7338770E-01 ( -1.997eV) + -0.7760603E-01 ( -2.112eV) + -0.1295606E+00 ( -3.526eV) + -0.1513812E+00 ( -4.119eV) + -0.1520720E+00 ( -4.138eV) + -0.1760171E+00 ( -4.790eV) + -0.1817023E+00 ( -4.944eV) + -0.2470044E+00 ( -6.721eV) + -0.2515186E+00 ( -6.844eV) + -0.2812924E+00 ( -7.654eV) + -0.3033550E+00 ( -8.255eV) + -0.4065228E+00 ( -11.062eV) + + Total PSPW energy : -0.2088995636E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00033 -0.00518 0.01000 ) + 2 Si ( -0.00033 0.00518 -0.01000 ) + 3 Si ( 0.00361 0.00644 -0.00588 ) + 4 Si ( -0.00361 -0.00644 0.00588 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01100 0.00282 -0.00073 ) + 7 Mg ( 0.01100 -0.00282 0.00073 ) + 8 O ( 0.01053 -0.00098 0.00803 ) + 9 O ( -0.01053 0.00098 -0.00803 ) + 10 O ( 0.01521 0.00296 -0.00244 ) + 11 O ( -0.01521 -0.00296 0.00244 ) + 12 O ( 0.01033 -0.01549 -0.01192 ) + 13 O ( -0.01033 0.01549 0.01192 ) + 14 O ( 0.00285 -0.00311 0.02025 ) + 15 O ( -0.00285 0.00311 -0.02025 ) + 16 O ( -0.04173 -0.02034 0.02432 ) + 17 O ( 0.04173 0.02034 -0.02432 ) + 18 O ( 0.01141 0.00553 -0.01739 ) + 19 O ( -0.01141 -0.00553 0.01739 ) + 20 H ( 0.00324 0.01056 -0.00450 ) + 21 H ( -0.00324 -0.01056 0.00450 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100362E+00 + |F|/nion = 0.477914E-02 + max|Fatom|= 0.524090E-01 ( 2.695eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04773 0.03257 -0.03230 ) + ( 0.04763 0.02063 -0.02531 ) + ( -0.02773 -0.02001 0.07714 ) + =================================================== + |S| = 0.12180E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04178 + dE/db = 0.02031 + dE/dc = 0.08065 + dE/dalpha = 0.26395 + dE/dbeta = 0.22365 + dE/dgamma = -0.32703 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304606E+01 + main loop : 0.163087E+02 + epilogue : 0.365920E-01 + total : 0.193914E+02 + cputime/step: 0.226510E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.114766E+00 0.159397E-02 + dot products : 0.263914E+01 0.366547E-01 + geodesic : 0.217349E+01 0.301874E-01 + ffm_dgemm : 0.379221E+00 0.526695E-02 + fmf_dgemm : 0.157391E+01 0.218598E-01 + m_diagonalize : 0.364754E-01 0.506603E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254063E+00 0.352865E-02 + local pseudopotentials : 0.439095E-02 0.609855E-04 + non-local pseudopotentials : 0.338211E+01 0.469738E-01 + hartree potentials : 0.111184E-01 0.154422E-03 + ion-ion interaction : 0.212564E+01 0.295228E-01 + structure factors : 0.112725E+00 0.156562E-02 + phase factors : 0.677109E-04 0.940429E-06 + masking and packing : 0.336845E+00 0.467841E-02 + queue fft : 0.330255E+01 0.458688E-01 + queue fft (serial) : 0.178012E+01 0.247238E-01 + queue fft (message passing): 0.124539E+01 0.172970E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:27:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 188 -208.89956362 6.6D-03 0.29622 0.10617 0.00044 0.00262 15544.7 + ok + + Taking step in negative mode 1 eval=-1.9D+00 grad=-2.9D-02 step= 1.6D-02 + Restricting overall step due to large component. alpha= 0.40 + Restricting overall step due to uphill motion. alpha= 0.20 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:27:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979608509062 48.00000000000000 2.0391490938465040E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.313 0.845 > + a2=< -0.083 10.952 0.042 > + a3=< -1.291 0.009 9.959 > + reciprocal: b1=< 0.945 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.602 b= 10.952 c= 10.042 + alpha= 89.679 beta= 90.026 gamma= 93.115 + omega= 725.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62394356 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:27:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088934188E+03 -0.36864E-04 0.59376E-02 + 20 -0.2088934882E+03 -0.53086E-06 0.20805E-05 + 30 -0.2088934892E+03 -0.11605E-07 0.31675E-07 + 40 -0.2088934893E+03 -0.92049E-09 0.47703E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:27:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088934893E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2273670950E+02 ( 0.47368E+00/electron) + hartree energy : 0.4612594460E+02 ( 0.96096E+00/electron) + exc-corr energy : -0.5263309196E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009374152E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1485078707E+03 ( 0.30939E+01/electron) + V_local (planewave) : -0.1457396711E+03 ( -0.30362E+01/electron) + V_nl (planewave) : -0.4217126319E+01 ( -0.87857E-01/electron) + V_Coul (planewave) : 0.9225188920E+02 ( 0.19219E+01/electron) + V_xc. (planewave) : -0.6806625298E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8468989597E+00 + + orbital energies: + 0.6165148E+00 ( 16.776eV) + 0.5962742E+00 ( 16.226eV) + 0.5789379E+00 ( 15.754eV) + 0.5673676E+00 ( 15.439eV) + 0.5580845E+00 ( 15.186eV) + 0.5353585E+00 ( 14.568eV) + 0.5275933E+00 ( 14.357eV) + 0.5227965E+00 ( 14.226eV) + 0.4975474E+00 ( 13.539eV) + 0.4894148E+00 ( 13.318eV) + 0.4762093E+00 ( 12.958eV) + 0.4581242E+00 ( 12.466eV) + 0.4539381E+00 ( 12.352eV) + 0.4375205E+00 ( 11.906eV) + 0.4293707E+00 ( 11.684eV) + 0.4177042E+00 ( 11.366eV) + 0.4118354E+00 ( 11.207eV) + 0.4018169E+00 ( 10.934eV) + 0.3853399E+00 ( 10.486eV) + 0.3614839E+00 ( 9.837eV) + 0.3590362E+00 ( 9.770eV) + 0.3384414E+00 ( 9.210eV) + 0.3293927E+00 ( 8.963eV) + 0.3183579E+00 ( 8.663eV) + 0.2990825E+00 ( 8.139eV) + 0.2983040E+00 ( 8.117eV) + 0.2834196E+00 ( 7.712eV) + 0.2794610E+00 ( 7.605eV) + 0.2541793E+00 ( 6.917eV) + 0.2288585E+00 ( 6.228eV) + 0.2078531E+00 ( 5.656eV) + 0.2027143E+00 ( 5.516eV) + 0.1898346E+00 ( 5.166eV) + 0.1751591E+00 ( 4.766eV) + 0.1590849E+00 ( 4.329eV) + 0.1386146E+00 ( 3.772eV) + -0.7300476E-01 ( -1.987eV) + -0.7602329E-01 ( -2.069eV) + -0.1291423E+00 ( -3.514eV) + -0.1497335E+00 ( -4.074eV) + -0.1498201E+00 ( -4.077eV) + -0.1744812E+00 ( -4.748eV) + -0.1791582E+00 ( -4.875eV) + -0.2467729E+00 ( -6.715eV) + -0.2504057E+00 ( -6.814eV) + -0.2805876E+00 ( -7.635eV) + -0.3016680E+00 ( -8.209eV) + -0.4058740E+00 ( -11.044eV) + + Total PSPW energy : -0.2088934893E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305949E+01 + main loop : 0.130215E+02 + epilogue : 0.373509E-01 + total : 0.161184E+02 + cputime/step: 0.158799E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.998526E-01 0.121771E-02 + dot products : 0.265452E+01 0.323722E-01 + geodesic : 0.233289E+01 0.284499E-01 + ffm_dgemm : 0.438623E+00 0.534907E-02 + fmf_dgemm : 0.181993E+01 0.221943E-01 + m_diagonalize : 0.428238E-01 0.522241E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.289405E+00 0.352933E-02 + local pseudopotentials : 0.568151E-03 0.692868E-05 + non-local pseudopotentials : 0.346294E+01 0.422310E-01 + hartree potentials : 0.130634E-01 0.159310E-03 + ion-ion interaction : 0.118596E+01 0.144629E-01 + structure factors : 0.102807E+00 0.125374E-02 + phase factors : 0.641346E-04 0.782129E-06 + masking and packing : 0.371316E+00 0.452825E-02 + queue fft : 0.377945E+01 0.460909E-01 + queue fft (serial) : 0.202886E+01 0.247422E-01 + queue fft (message passing): 0.143291E+01 0.174745E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:27:36 2011 <<< + Line search: + step= 0.20 grad=-3.4D-02 hess= 3.3D-01 energy= -208.893489 mode=bracket + new step= 0.05 predicted energy= -208.900433 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:27:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.286 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.612 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.086 gamma= 92.874 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62467127 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:27:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088963014E+03 -0.20321E-04 0.32489E-02 + 20 -0.2088963393E+03 -0.29305E-06 0.11007E-05 + 30 -0.2088963399E+03 -0.64792E-08 0.17348E-07 + 40 -0.2088963399E+03 -0.88919E-09 0.23008E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:27:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088963399E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263377940E+02 ( 0.47154E+00/electron) + hartree energy : 0.4601908580E+02 ( 0.95873E+00/electron) + exc-corr energy : -0.5261297730E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009377405E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1484155711E+03 ( 0.30920E+01/electron) + V_local (planewave) : -0.1455694300E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4210849042E+01 ( -0.87726E-01/electron) + V_Coul (planewave) : 0.9203817161E+02 ( 0.19175E+01/electron) + V_xc. (planewave) : -0.6803968427E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474972724E+00 + + orbital energies: + 0.6148925E+00 ( 16.732eV) + 0.5950173E+00 ( 16.191eV) + 0.5783686E+00 ( 15.738eV) + 0.5672281E+00 ( 15.435eV) + 0.5567985E+00 ( 15.151eV) + 0.5358354E+00 ( 14.581eV) + 0.5256246E+00 ( 14.303eV) + 0.5214072E+00 ( 14.188eV) + 0.4958328E+00 ( 13.492eV) + 0.4880789E+00 ( 13.281eV) + 0.4732906E+00 ( 12.879eV) + 0.4572478E+00 ( 12.442eV) + 0.4537045E+00 ( 12.346eV) + 0.4350483E+00 ( 11.838eV) + 0.4291527E+00 ( 11.678eV) + 0.4162536E+00 ( 11.327eV) + 0.4111562E+00 ( 11.188eV) + 0.4002012E+00 ( 10.890eV) + 0.3843615E+00 ( 10.459eV) + 0.3598005E+00 ( 9.791eV) + 0.3575010E+00 ( 9.728eV) + 0.3379090E+00 ( 9.195eV) + 0.3282777E+00 ( 8.933eV) + 0.3168498E+00 ( 8.622eV) + 0.2981436E+00 ( 8.113eV) + 0.2975509E+00 ( 8.097eV) + 0.2832292E+00 ( 7.707eV) + 0.2785910E+00 ( 7.581eV) + 0.2531598E+00 ( 6.889eV) + 0.2276220E+00 ( 6.194eV) + 0.2062448E+00 ( 5.612eV) + 0.2022442E+00 ( 5.503eV) + 0.1888082E+00 ( 5.138eV) + 0.1736017E+00 ( 4.724eV) + 0.1587133E+00 ( 4.319eV) + 0.1368038E+00 ( 3.723eV) + -0.7328951E-01 ( -1.994eV) + -0.7722344E-01 ( -2.101eV) + -0.1294496E+00 ( -3.523eV) + -0.1509815E+00 ( -4.108eV) + -0.1514808E+00 ( -4.122eV) + -0.1756215E+00 ( -4.779eV) + -0.1810509E+00 ( -4.927eV) + -0.2469140E+00 ( -6.719eV) + -0.2512348E+00 ( -6.837eV) + -0.2811354E+00 ( -7.650eV) + -0.3029206E+00 ( -8.243eV) + -0.4063588E+00 ( -11.058eV) + + Total PSPW energy : -0.2088963399E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305166E+01 + main loop : 0.123765E+02 + epilogue : 0.374281E-01 + total : 0.154656E+02 + cputime/step: 0.158673E+00 ( 78 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.962145E-01 0.123352E-02 + dot products : 0.240300E+01 0.308077E-01 + geodesic : 0.225952E+01 0.289681E-01 + ffm_dgemm : 0.428683E+00 0.549594E-02 + fmf_dgemm : 0.182056E+01 0.233406E-01 + m_diagonalize : 0.414443E-01 0.531337E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.275267E+00 0.352907E-02 + local pseudopotentials : 0.601053E-03 0.770581E-05 + non-local pseudopotentials : 0.320818E+01 0.411305E-01 + hartree potentials : 0.122199E-01 0.156665E-03 + ion-ion interaction : 0.118042E+01 0.151335E-01 + structure factors : 0.981922E-01 0.125887E-02 + phase factors : 0.619888E-04 0.794729E-06 + masking and packing : 0.369920E+00 0.474256E-02 + queue fft : 0.358264E+01 0.459313E-01 + queue fft (serial) : 0.193736E+01 0.248380E-01 + queue fft (message passing): 0.135271E+01 0.173425E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:27:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:27:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995865238732 48.00000000000000 4.1347612679487611E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.102 gamma= 92.810 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62486675 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:27:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088933557E+03 -0.12832E-05 0.22634E-03 + 20 -0.2088933582E+03 -0.19757E-07 0.69934E-07 + 30 -0.2088933582E+03 -0.41535E-09 0.11367E-08 + 40 -0.2088933582E+03 -0.28118E-09 0.16983E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:28:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088933582E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260664779E+02 ( 0.47097E+00/electron) + hartree energy : 0.4598782166E+02 ( 0.95808E+00/electron) + exc-corr energy : -0.5260687420E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009369256E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483795184E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455154928E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4201405669E+01 ( -0.87529E-01/electron) + V_Coul (planewave) : 0.9197564332E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6803161549E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476430707E+00 + + orbital energies: + 0.6144572E+00 ( 16.720eV) + 0.5947484E+00 ( 16.184eV) + 0.5782192E+00 ( 15.734eV) + 0.5674058E+00 ( 15.440eV) + 0.5564985E+00 ( 15.143eV) + 0.5359714E+00 ( 14.585eV) + 0.5250985E+00 ( 14.289eV) + 0.5210410E+00 ( 14.178eV) + 0.4953882E+00 ( 13.480eV) + 0.4877116E+00 ( 13.271eV) + 0.4725763E+00 ( 12.860eV) + 0.4570137E+00 ( 12.436eV) + 0.4536172E+00 ( 12.344eV) + 0.4344170E+00 ( 11.821eV) + 0.4290608E+00 ( 11.675eV) + 0.4158505E+00 ( 11.316eV) + 0.4109646E+00 ( 11.183eV) + 0.3997236E+00 ( 10.877eV) + 0.3841088E+00 ( 10.452eV) + 0.3593508E+00 ( 9.779eV) + 0.3571031E+00 ( 9.717eV) + 0.3377623E+00 ( 9.191eV) + 0.3279941E+00 ( 8.925eV) + 0.3164531E+00 ( 8.611eV) + 0.2979149E+00 ( 8.107eV) + 0.2974039E+00 ( 8.093eV) + 0.2831769E+00 ( 7.706eV) + 0.2783924E+00 ( 7.576eV) + 0.2528885E+00 ( 6.882eV) + 0.2273070E+00 ( 6.185eV) + 0.2059123E+00 ( 5.603eV) + 0.2021513E+00 ( 5.501eV) + 0.1885299E+00 ( 5.130eV) + 0.1732128E+00 ( 4.713eV) + 0.1586123E+00 ( 4.316eV) + 0.1363167E+00 ( 3.709eV) + -0.7342724E-01 ( -1.998eV) + -0.7758069E-01 ( -2.111eV) + -0.1295770E+00 ( -3.526eV) + -0.1513397E+00 ( -4.118eV) + -0.1519895E+00 ( -4.136eV) + -0.1759578E+00 ( -4.788eV) + -0.1815769E+00 ( -4.941eV) + -0.2470224E+00 ( -6.722eV) + -0.2514781E+00 ( -6.843eV) + -0.2812933E+00 ( -7.654eV) + -0.3032812E+00 ( -8.253eV) + -0.4065068E+00 ( -11.062eV) + + Total PSPW energy : -0.2088933582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305743E+01 + main loop : 0.110771E+02 + epilogue : 0.370061E-01 + total : 0.141715E+02 + cputime/step: 0.153849E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.878332E-01 0.121991E-02 + dot products : 0.212374E+01 0.294964E-01 + geodesic : 0.189364E+01 0.263005E-01 + ffm_dgemm : 0.372797E+00 0.517773E-02 + fmf_dgemm : 0.153503E+01 0.213198E-01 + m_diagonalize : 0.366530E-01 0.509070E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.253769E+00 0.352457E-02 + local pseudopotentials : 0.576019E-03 0.800027E-05 + non-local pseudopotentials : 0.285202E+01 0.396113E-01 + hartree potentials : 0.108669E-01 0.150929E-03 + ion-ion interaction : 0.118003E+01 0.163893E-01 + structure factors : 0.930879E-01 0.129289E-02 + phase factors : 0.619888E-04 0.860956E-06 + masking and packing : 0.321508E+00 0.446539E-02 + queue fft : 0.325675E+01 0.452327E-01 + queue fft (serial) : 0.178242E+01 0.247558E-01 + queue fft (message passing): 0.121093E+01 0.168185E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:28:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:28:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.113 gamma= 92.767 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499763 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:28:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068216E+03 -0.12850E-05 0.12279E-03 + 20 -0.2089068240E+03 -0.16504E-07 0.76591E-07 + 30 -0.2089068241E+03 -0.32030E-09 0.11751E-08 + 40 -0.2089068241E+03 -0.34014E-09 0.15988E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:28:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068241E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258612170E+02 ( 0.47054E+00/electron) + hartree energy : 0.4598123300E+02 ( 0.95794E+00/electron) + exc-corr energy : -0.5260593888E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009361741E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483966293E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1455232969E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4219276482E+01 ( -0.87902E-01/electron) + V_Coul (planewave) : 0.9196246599E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803040019E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477989574E+00 + + orbital energies: + 0.6142333E+00 ( 16.714eV) + 0.5945249E+00 ( 16.178eV) + 0.5783022E+00 ( 15.737eV) + 0.5672087E+00 ( 15.435eV) + 0.5561764E+00 ( 15.134eV) + 0.5353505E+00 ( 14.568eV) + 0.5244810E+00 ( 14.272eV) + 0.5206384E+00 ( 14.167eV) + 0.4951192E+00 ( 13.473eV) + 0.4876587E+00 ( 13.270eV) + 0.4719649E+00 ( 12.843eV) + 0.4567368E+00 ( 12.429eV) + 0.4535377E+00 ( 12.341eV) + 0.4339303E+00 ( 11.808eV) + 0.4291265E+00 ( 11.677eV) + 0.4155290E+00 ( 11.307eV) + 0.4107779E+00 ( 11.178eV) + 0.3994134E+00 ( 10.869eV) + 0.3839340E+00 ( 10.447eV) + 0.3589830E+00 ( 9.769eV) + 0.3567752E+00 ( 9.708eV) + 0.3374725E+00 ( 9.183eV) + 0.3277835E+00 ( 8.920eV) + 0.3160805E+00 ( 8.601eV) + 0.2974852E+00 ( 8.095eV) + 0.2972729E+00 ( 8.089eV) + 0.2830716E+00 ( 7.703eV) + 0.2783453E+00 ( 7.574eV) + 0.2528441E+00 ( 6.880eV) + 0.2270642E+00 ( 6.179eV) + 0.2056711E+00 ( 5.597eV) + 0.2019527E+00 ( 5.495eV) + 0.1882680E+00 ( 5.123eV) + 0.1728230E+00 ( 4.703eV) + 0.1584585E+00 ( 4.312eV) + 0.1359185E+00 ( 3.699eV) + -0.7336143E-01 ( -1.996eV) + -0.7764447E-01 ( -2.113eV) + -0.1295340E+00 ( -3.525eV) + -0.1514246E+00 ( -4.121eV) + -0.1521628E+00 ( -4.141eV) + -0.1760934E+00 ( -4.792eV) + -0.1818382E+00 ( -4.948eV) + -0.2469738E+00 ( -6.721eV) + -0.2515294E+00 ( -6.845eV) + -0.2812961E+00 ( -7.655eV) + -0.3034462E+00 ( -8.257eV) + -0.4065484E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068241E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304767E+01 + main loop : 0.113573E+02 + epilogue : 0.375578E-01 + total : 0.144425E+02 + cputime/step: 0.159962E+00 ( 71 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.871441E-01 0.122738E-02 + dot products : 0.232087E+01 0.326883E-01 + geodesic : 0.205219E+01 0.289041E-01 + ffm_dgemm : 0.374090E+00 0.526887E-02 + fmf_dgemm : 0.152143E+01 0.214286E-01 + m_diagonalize : 0.369902E-01 0.520988E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250644E+00 0.353020E-02 + local pseudopotentials : 0.584126E-03 0.822712E-05 + non-local pseudopotentials : 0.293640E+01 0.413577E-01 + hartree potentials : 0.109076E-01 0.153629E-03 + ion-ion interaction : 0.118019E+01 0.166223E-01 + structure factors : 0.958302E-01 0.134972E-02 + phase factors : 0.629425E-04 0.886514E-06 + masking and packing : 0.318287E+00 0.448292E-02 + queue fft : 0.322483E+01 0.454202E-01 + queue fft (serial) : 0.175110E+01 0.246634E-01 + queue fft (message passing): 0.119960E+01 0.168958E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:28:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:28:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995901436562 47.99999999999999 4.0985634377932456E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.269 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.709 beta= 90.123 gamma= 92.725 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62512894 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:28:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089000984E+03 -0.72415E-06 0.10796E-03 + 20 -0.2089000998E+03 -0.11609E-07 0.44737E-07 + 30 -0.2089000998E+03 -0.98376E-09 0.49144E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:28:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089000998E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256820734E+02 ( 0.47017E+00/electron) + hartree energy : 0.4595588145E+02 ( 0.95741E+00/electron) + exc-corr energy : -0.5260097874E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009352563E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483620344E+03 ( 0.30909E+01/electron) + V_local (planewave) : -0.1454743670E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4207413543E+01 ( -0.87654E-01/electron) + V_Coul (planewave) : 0.9191176290E+02 ( 0.19148E+01/electron) + V_xc. (planewave) : -0.6802380938E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478842149E+00 + + orbital energies: + 0.6140607E+00 ( 16.710eV) + 0.5943275E+00 ( 16.173eV) + 0.5783485E+00 ( 15.738eV) + 0.5673306E+00 ( 15.438eV) + 0.5559906E+00 ( 15.129eV) + 0.5353518E+00 ( 14.568eV) + 0.5241950E+00 ( 14.264eV) + 0.5203762E+00 ( 14.160eV) + 0.4949917E+00 ( 13.470eV) + 0.4874975E+00 ( 13.266eV) + 0.4715408E+00 ( 12.831eV) + 0.4565856E+00 ( 12.424eV) + 0.4535776E+00 ( 12.343eV) + 0.4335815E+00 ( 11.798eV) + 0.4290862E+00 ( 11.676eV) + 0.4152367E+00 ( 11.299eV) + 0.4106217E+00 ( 11.174eV) + 0.3991498E+00 ( 10.862eV) + 0.3837296E+00 ( 10.442eV) + 0.3586952E+00 ( 9.761eV) + 0.3564835E+00 ( 9.700eV) + 0.3373931E+00 ( 9.181eV) + 0.3276234E+00 ( 8.915eV) + 0.3157758E+00 ( 8.593eV) + 0.2972823E+00 ( 8.090eV) + 0.2972092E+00 ( 8.088eV) + 0.2829985E+00 ( 7.701eV) + 0.2782153E+00 ( 7.571eV) + 0.2526631E+00 ( 6.875eV) + 0.2270202E+00 ( 6.178eV) + 0.2054338E+00 ( 5.590eV) + 0.2018737E+00 ( 5.493eV) + 0.1880580E+00 ( 5.117eV) + 0.1725235E+00 ( 4.695eV) + 0.1583149E+00 ( 4.308eV) + 0.1355551E+00 ( 3.689eV) + -0.7350154E-01 ( -2.000eV) + -0.7792320E-01 ( -2.120eV) + -0.1296398E+00 ( -3.528eV) + -0.1517088E+00 ( -4.128eV) + -0.1525511E+00 ( -4.151eV) + -0.1763489E+00 ( -4.799eV) + -0.1822223E+00 ( -4.959eV) + -0.2470996E+00 ( -6.724eV) + -0.2517469E+00 ( -6.850eV) + -0.2814445E+00 ( -7.659eV) + -0.3037188E+00 ( -8.265eV) + -0.4066890E+00 ( -11.067eV) + + Total PSPW energy : -0.2089000998E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306066E+01 + main loop : 0.951287E+01 + epilogue : 0.368772E-01 + total : 0.126104E+02 + cputime/step: 0.155949E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.757155E-01 0.124124E-02 + dot products : 0.190005E+01 0.311484E-01 + geodesic : 0.160618E+01 0.263308E-01 + ffm_dgemm : 0.318581E+00 0.522264E-02 + fmf_dgemm : 0.132458E+01 0.217145E-01 + m_diagonalize : 0.312605E-01 0.512467E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215114E+00 0.352645E-02 + local pseudopotentials : 0.591993E-03 0.970481E-05 + non-local pseudopotentials : 0.253945E+01 0.416303E-01 + hartree potentials : 0.943398E-02 0.154655E-03 + ion-ion interaction : 0.884822E+00 0.145053E-01 + structure factors : 0.768673E-01 0.126012E-02 + phase factors : 0.667572E-04 0.109438E-05 + masking and packing : 0.276106E+00 0.452633E-02 + queue fft : 0.279103E+01 0.457546E-01 + queue fft (serial) : 0.150198E+01 0.246226E-01 + queue fft (message passing): 0.105391E+01 0.172772E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:28:33 2011 <<< +warning: line search wanted E= -208.900433 found E= -208.896340 Flipped sign to alpha=-0.01 + + -------- + Step 189 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06246116 5.24393369 3.33535936 + 2 Si 14.0000 4.11524450 5.44226331 7.50563487 + 3 Si 14.0000 1.09440788 9.73284007 4.37913501 + 4 Si 14.0000 4.08329779 0.95335693 6.46185922 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79838195 7.61462350 8.96552885 + 7 Mg 12.0000 4.37932372 3.07157350 1.87546537 + 8 O 8.0000 1.00219035 8.18837514 1.87099835 + 9 O 8.0000 4.17551531 2.49782187 8.96999587 + 10 O 8.0000 3.57195725 6.66333811 4.34297360 + 11 O 8.0000 1.60574841 4.02285889 6.49802063 + 12 O 8.0000 1.60401075 4.40181170 0.47339181 + 13 O 8.0000 3.57369491 6.28438530 10.36760241 + 14 O 8.0000 1.71991188 1.35531571 2.72391169 + 15 O 8.0000 3.45779379 9.33088129 8.11708254 + 16 O 8.0000 4.51024001 10.30322785 3.95708674 + 17 O 8.0000 0.66746566 0.38296915 6.88390748 + 18 O 8.0000 -0.01950776 7.30339892 5.85454725 + 19 O 8.0000 5.19721342 3.38279808 4.98644698 + 20 H 1.0000 4.44217346 7.11691436 2.63815275 + 21 H 1.0000 0.73553220 3.56928264 8.20284147 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.274 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.113 gamma= 92.767 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:28:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.274 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.113 gamma= 92.767 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62499763 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:28:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089068224E+03 -0.85471E-06 0.10822E-03 + 20 -0.2089068240E+03 -0.12917E-07 0.51518E-07 + 30 -0.2089068241E+03 -0.72941E-09 0.61658E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:28:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089068241E+03 ( -0.99479E+01/ion) + total orbital energy: 0.2258611932E+02 ( 0.47054E+00/electron) + hartree energy : 0.4598123062E+02 ( 0.95794E+00/electron) + exc-corr energy : -0.5260593944E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009361741E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483966330E+03 ( 0.30916E+01/electron) + V_local (planewave) : -0.1455232969E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4219277248E+01 ( -0.87902E-01/electron) + V_Coul (planewave) : 0.9196246124E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803040074E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477989772E+00 + + orbital energies: + 0.6142334E+00 ( 16.714eV) + 0.5945247E+00 ( 16.178eV) + 0.5783023E+00 ( 15.737eV) + 0.5672088E+00 ( 15.435eV) + 0.5561764E+00 ( 15.134eV) + 0.5353504E+00 ( 14.568eV) + 0.5244810E+00 ( 14.272eV) + 0.5206384E+00 ( 14.167eV) + 0.4951192E+00 ( 13.473eV) + 0.4876590E+00 ( 13.270eV) + 0.4719649E+00 ( 12.843eV) + 0.4567369E+00 ( 12.429eV) + 0.4535375E+00 ( 12.341eV) + 0.4339302E+00 ( 11.808eV) + 0.4291264E+00 ( 11.677eV) + 0.4155288E+00 ( 11.307eV) + 0.4107778E+00 ( 11.178eV) + 0.3994133E+00 ( 10.869eV) + 0.3839339E+00 ( 10.447eV) + 0.3589830E+00 ( 9.769eV) + 0.3567751E+00 ( 9.708eV) + 0.3374726E+00 ( 9.183eV) + 0.3277835E+00 ( 8.920eV) + 0.3160803E+00 ( 8.601eV) + 0.2974849E+00 ( 8.095eV) + 0.2972729E+00 ( 8.089eV) + 0.2830717E+00 ( 7.703eV) + 0.2783452E+00 ( 7.574eV) + 0.2528440E+00 ( 6.880eV) + 0.2270642E+00 ( 6.179eV) + 0.2056711E+00 ( 5.597eV) + 0.2019525E+00 ( 5.495eV) + 0.1882680E+00 ( 5.123eV) + 0.1728231E+00 ( 4.703eV) + 0.1584586E+00 ( 4.312eV) + 0.1359185E+00 ( 3.699eV) + -0.7336142E-01 ( -1.996eV) + -0.7764442E-01 ( -2.113eV) + -0.1295340E+00 ( -3.525eV) + -0.1514248E+00 ( -4.121eV) + -0.1521632E+00 ( -4.141eV) + -0.1760932E+00 ( -4.792eV) + -0.1818381E+00 ( -4.948eV) + -0.2469738E+00 ( -6.721eV) + -0.2515292E+00 ( -6.845eV) + -0.2812963E+00 ( -7.655eV) + -0.3034463E+00 ( -8.257eV) + -0.4065482E+00 ( -11.063eV) + + Total PSPW energy : -0.2089068241E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00040 -0.00530 0.01018 ) + 2 Si ( -0.00040 0.00530 -0.01018 ) + 3 Si ( 0.00218 0.00560 -0.00529 ) + 4 Si ( -0.00218 -0.00560 0.00529 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01078 0.00295 -0.00067 ) + 7 Mg ( 0.01078 -0.00295 0.00067 ) + 8 O ( 0.01622 0.00209 0.00543 ) + 9 O ( -0.01622 -0.00209 -0.00543 ) + 10 O ( 0.00817 -0.00080 0.00113 ) + 11 O ( -0.00817 0.00080 -0.00113 ) + 12 O ( 0.00231 -0.02037 -0.00787 ) + 13 O ( -0.00231 0.02037 0.00787 ) + 14 O ( 0.00342 -0.00238 0.02045 ) + 15 O ( -0.00342 0.00238 -0.02045 ) + 16 O ( -0.04045 -0.01989 0.02399 ) + 17 O ( 0.04045 0.01989 -0.02399 ) + 18 O ( 0.00820 0.00362 -0.01624 ) + 19 O ( -0.00820 -0.00362 0.01624 ) + 20 H ( 0.00348 0.01082 -0.00487 ) + 21 H ( -0.00348 -0.01082 0.00487 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.970435E-01 + |F|/nion = 0.462112E-02 + max|Fatom|= 0.510576E-01 ( 2.626eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04771 0.03243 -0.03168 ) + ( 0.04749 0.02096 -0.02496 ) + ( -0.02667 -0.01967 0.07770 ) + =================================================== + |S| = 0.12159E+00 + pressure = 0.488E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04193 + dE/db = 0.02065 + dE/dc = 0.08113 + dE/dalpha = 0.26006 + dE/dbeta = 0.21668 + dE/dgamma = -0.32607 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304346E+01 + main loop : 0.143817E+02 + epilogue : 0.386620E-01 + total : 0.174638E+02 + cputime/step: 0.231963E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.102774E+00 0.165765E-02 + dot products : 0.223363E+01 0.360264E-01 + geodesic : 0.178488E+01 0.287885E-01 + ffm_dgemm : 0.325266E+00 0.524623E-02 + fmf_dgemm : 0.132745E+01 0.214104E-01 + m_diagonalize : 0.321164E-01 0.518007E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218559E+00 0.352514E-02 + local pseudopotentials : 0.430441E-02 0.694260E-04 + non-local pseudopotentials : 0.286994E+01 0.462893E-01 + hartree potentials : 0.985098E-02 0.158887E-03 + ion-ion interaction : 0.182995E+01 0.295154E-01 + structure factors : 0.931275E-01 0.150206E-02 + phase factors : 0.677109E-04 0.109211E-05 + masking and packing : 0.299041E+00 0.482324E-02 + queue fft : 0.283498E+01 0.457255E-01 + queue fft (serial) : 0.153578E+01 0.247706E-01 + queue fft (message passing): 0.105746E+01 0.170558E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:28:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 189 -208.90682405 -7.3D-03 0.29126 0.10375 0.00032 0.00238 15635.0 + ok + + Forcing step in negative mode 1 eval=-6.9D+03 grad= 4.7D-03 step=-9.0D-03 + Taking step in negative mode 2 eval=-2.2D+00 grad=-2.2D-02 step= 1.0D-02 + Restricting overall step due to large component. alpha= 0.28 + Restricting overall step due to uphill motion. alpha= 0.25 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:28:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970762540841 48.00000000000000 2.9237459158792944E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.532 -0.345 0.844 > + a2=< -0.083 10.950 0.042 > + a3=< -1.287 0.010 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.595 b= 10.951 c= 10.042 + alpha= 89.670 beta= 90.003 gamma= 93.401 + omega= 723.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62347556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:28:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088933074E+03 -0.11872E-03 0.19824E-01 + 20 -0.2088935346E+03 -0.17908E-05 0.69830E-05 + 30 -0.2088935382E+03 -0.40401E-07 0.11450E-06 + 40 -0.2088935383E+03 -0.65029E-09 0.19834E-08 + 50 -0.2088935383E+03 -0.44729E-09 0.19175E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:29:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088935383E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2281630516E+02 ( 0.47534E+00/electron) + hartree energy : 0.4628176847E+02 ( 0.96420E+00/electron) + exc-corr energy : -0.5265040954E+02 ( -0.10969E+01/electron) + ion-ion energy : -0.2008671199E+03 ( -0.95651E+01/ion) + + kinetic (planewave) : 0.1485941184E+03 ( 0.30957E+01/electron) + V_local (planewave) : -0.1460219014E+03 ( -0.30421E+01/electron) + V_nl (planewave) : -0.4229994318E+01 ( -0.88125E-01/electron) + V_Coul (planewave) : 0.9256353695E+02 ( 0.19284E+01/electron) + V_xc. (planewave) : -0.6808945443E+02 ( -0.14185E+01/electron) + Virial Coefficient : -0.8464521651E+00 + + orbital energies: + 0.6177279E+00 ( 16.809eV) + 0.5981500E+00 ( 16.277eV) + 0.5789594E+00 ( 15.754eV) + 0.5678532E+00 ( 15.452eV) + 0.5592403E+00 ( 15.218eV) + 0.5345221E+00 ( 14.545eV) + 0.5294518E+00 ( 14.407eV) + 0.5237244E+00 ( 14.251eV) + 0.4993656E+00 ( 13.589eV) + 0.4905874E+00 ( 13.350eV) + 0.4783950E+00 ( 13.018eV) + 0.4599227E+00 ( 12.515eV) + 0.4539152E+00 ( 12.352eV) + 0.4389894E+00 ( 11.946eV) + 0.4289672E+00 ( 11.673eV) + 0.4194470E+00 ( 11.414eV) + 0.4123032E+00 ( 11.219eV) + 0.4033828E+00 ( 10.977eV) + 0.3863754E+00 ( 10.514eV) + 0.3623700E+00 ( 9.861eV) + 0.3610728E+00 ( 9.825eV) + 0.3387475E+00 ( 9.218eV) + 0.3304782E+00 ( 8.993eV) + 0.3193230E+00 ( 8.689eV) + 0.2994483E+00 ( 8.148eV) + 0.2993940E+00 ( 8.147eV) + 0.2839158E+00 ( 7.726eV) + 0.2788599E+00 ( 7.588eV) + 0.2547980E+00 ( 6.933eV) + 0.2295374E+00 ( 6.246eV) + 0.2088989E+00 ( 5.684eV) + 0.2027216E+00 ( 5.516eV) + 0.1908020E+00 ( 5.192eV) + 0.1755705E+00 ( 4.778eV) + 0.1598821E+00 ( 4.351eV) + 0.1392600E+00 ( 3.789eV) + -0.7241715E-01 ( -1.971eV) + -0.7540870E-01 ( -2.052eV) + -0.1277660E+00 ( -3.477eV) + -0.1486489E+00 ( -4.045eV) + -0.1489645E+00 ( -4.054eV) + -0.1733693E+00 ( -4.718eV) + -0.1778106E+00 ( -4.839eV) + -0.2460536E+00 ( -6.696eV) + -0.2500474E+00 ( -6.804eV) + -0.2804468E+00 ( -7.631eV) + -0.3015926E+00 ( -8.207eV) + -0.4056819E+00 ( -11.039eV) + + Total PSPW energy : -0.2088935383E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308291E+01 + main loop : 0.150863E+02 + epilogue : 0.375631E-01 + total : 0.182068E+02 + cputime/step: 0.157149E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.117607E+00 0.122507E-02 + dot products : 0.295469E+01 0.307780E-01 + geodesic : 0.275540E+01 0.287021E-01 + ffm_dgemm : 0.494450E+00 0.515052E-02 + fmf_dgemm : 0.214040E+01 0.222958E-01 + m_diagonalize : 0.478575E-01 0.498516E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338127E+00 0.352216E-02 + local pseudopotentials : 0.674009E-03 0.702093E-05 + non-local pseudopotentials : 0.395918E+01 0.412415E-01 + hartree potentials : 0.148609E-01 0.154801E-03 + ion-ion interaction : 0.147486E+01 0.153631E-01 + structure factors : 0.120620E+00 0.125645E-02 + phase factors : 0.619888E-04 0.645717E-06 + masking and packing : 0.436857E+00 0.455059E-02 + queue fft : 0.438901E+01 0.457189E-01 + queue fft (serial) : 0.237921E+01 0.247834E-01 + queue fft (message passing): 0.164576E+01 0.171434E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:29:09 2011 <<< + Line search: + step= 0.25 grad=-4.8D-02 hess= 4.0D-01 energy= -208.893538 mode=bracket + new step= 0.06 predicted energy= -208.908275 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:29:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.291 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.611 b= 10.954 c= 10.043 + alpha= 89.697 beta= 90.086 gamma= 92.918 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62462450 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:29:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088935071E+03 -0.70168E-04 0.11474E-01 + 20 -0.2088936412E+03 -0.10932E-05 0.40013E-05 + 30 -0.2088936434E+03 -0.24677E-07 0.69325E-07 + 40 -0.2088936435E+03 -0.42179E-09 0.11886E-08 + 50 -0.2088936435E+03 -0.29078E-09 0.12251E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:29:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088936435E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2264302844E+02 ( 0.47173E+00/electron) + hartree energy : 0.4604144737E+02 ( 0.95920E+00/electron) + exc-corr energy : -0.5261440785E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009224589E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1484175066E+03 ( 0.30920E+01/electron) + V_local (planewave) : -0.1456076225E+03 ( -0.30335E+01/electron) + V_nl (planewave) : -0.4208108169E+01 ( -0.87669E-01/electron) + V_Coul (planewave) : 0.9208289473E+02 ( 0.19184E+01/electron) + V_xc. (planewave) : -0.6804164217E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474369435E+00 + + orbital energies: + 0.6150685E+00 ( 16.737eV) + 0.5955374E+00 ( 16.206eV) + 0.5782190E+00 ( 15.734eV) + 0.5672647E+00 ( 15.436eV) + 0.5570798E+00 ( 15.159eV) + 0.5356844E+00 ( 14.577eV) + 0.5257552E+00 ( 14.307eV) + 0.5216200E+00 ( 14.194eV) + 0.4960571E+00 ( 13.499eV) + 0.4882366E+00 ( 13.286eV) + 0.4736060E+00 ( 12.888eV) + 0.4575889E+00 ( 12.452eV) + 0.4536123E+00 ( 12.344eV) + 0.4351374E+00 ( 11.841eV) + 0.4290331E+00 ( 11.675eV) + 0.4166064E+00 ( 11.337eV) + 0.4112363E+00 ( 11.190eV) + 0.4003497E+00 ( 10.894eV) + 0.3844697E+00 ( 10.462eV) + 0.3597698E+00 ( 9.790eV) + 0.3578921E+00 ( 9.739eV) + 0.3378329E+00 ( 9.193eV) + 0.3285683E+00 ( 8.941eV) + 0.3169027E+00 ( 8.623eV) + 0.2981273E+00 ( 8.113eV) + 0.2978232E+00 ( 8.104eV) + 0.2832998E+00 ( 7.709eV) + 0.2783500E+00 ( 7.574eV) + 0.2532151E+00 ( 6.890eV) + 0.2277220E+00 ( 6.197eV) + 0.2063548E+00 ( 5.615eV) + 0.2021893E+00 ( 5.502eV) + 0.1890030E+00 ( 5.143eV) + 0.1735909E+00 ( 4.724eV) + 0.1588705E+00 ( 4.323eV) + 0.1368438E+00 ( 3.724eV) + -0.7327210E-01 ( -1.994eV) + -0.7726328E-01 ( -2.102eV) + -0.1292163E+00 ( -3.516eV) + -0.1509256E+00 ( -4.107eV) + -0.1514272E+00 ( -4.121eV) + -0.1754583E+00 ( -4.775eV) + -0.1808977E+00 ( -4.923eV) + -0.2468144E+00 ( -6.716eV) + -0.2512361E+00 ( -6.837eV) + -0.2811597E+00 ( -7.651eV) + -0.3030005E+00 ( -8.245eV) + -0.4063328E+00 ( -11.057eV) + + Total PSPW energy : -0.2088936435E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305293E+01 + main loop : 0.156298E+02 + epilogue : 0.378249E-01 + total : 0.187206E+02 + cputime/step: 0.159488E+00 ( 98 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.120034E+00 0.122483E-02 + dot products : 0.321024E+01 0.327576E-01 + geodesic : 0.281925E+01 0.287678E-01 + ffm_dgemm : 0.498904E+00 0.509086E-02 + fmf_dgemm : 0.210467E+01 0.214762E-01 + m_diagonalize : 0.482132E-01 0.491972E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.345138E+00 0.352181E-02 + local pseudopotentials : 0.609159E-03 0.621591E-05 + non-local pseudopotentials : 0.415187E+01 0.423660E-01 + hartree potentials : 0.156069E-01 0.159254E-03 + ion-ion interaction : 0.147716E+01 0.150731E-01 + structure factors : 0.125381E+00 0.127940E-02 + phase factors : 0.698566E-04 0.712823E-06 + masking and packing : 0.435549E+00 0.444438E-02 + queue fft : 0.452838E+01 0.462080E-01 + queue fft (serial) : 0.243094E+01 0.248055E-01 + queue fft (message passing): 0.171671E+01 0.175175E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:29:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:29:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995847113888 48.00000000000000 4.1528861117967608E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.805 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:29:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088998676E+03 -0.49740E-05 0.64892E-03 + 20 -0.2088998771E+03 -0.73895E-07 0.30737E-06 + 30 -0.2088998773E+03 -0.17994E-08 0.53890E-08 + 40 -0.2088998773E+03 -0.94690E-09 0.21249E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:29:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088998773E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260132710E+02 ( 0.47086E+00/electron) + hartree energy : 0.4599322272E+02 ( 0.95819E+00/electron) + exc-corr energy : -0.5260736859E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009329078E+03 ( -0.95682E+01/ion) + + kinetic (planewave) : 0.1483937681E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455340565E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4212535155E+01 ( -0.87761E-01/electron) + V_Coul (planewave) : 0.9198644543E+02 ( 0.19164E+01/electron) + V_xc. (planewave) : -0.6803229475E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476935562E+00 + + orbital energies: + 0.6144602E+00 ( 16.720eV) + 0.5947748E+00 ( 16.185eV) + 0.5782599E+00 ( 15.735eV) + 0.5672632E+00 ( 15.436eV) + 0.5564819E+00 ( 15.143eV) + 0.5357461E+00 ( 14.579eV) + 0.5248943E+00 ( 14.283eV) + 0.5208844E+00 ( 14.174eV) + 0.4953841E+00 ( 13.480eV) + 0.4877022E+00 ( 13.271eV) + 0.4722234E+00 ( 12.850eV) + 0.4569179E+00 ( 12.433eV) + 0.4535985E+00 ( 12.343eV) + 0.4342656E+00 ( 11.817eV) + 0.4290177E+00 ( 11.674eV) + 0.4158450E+00 ( 11.316eV) + 0.4109440E+00 ( 11.182eV) + 0.3996203E+00 ( 10.874eV) + 0.3840755E+00 ( 10.451eV) + 0.3592166E+00 ( 9.775eV) + 0.3570485E+00 ( 9.716eV) + 0.3376118E+00 ( 9.187eV) + 0.3279107E+00 ( 8.923eV) + 0.3163610E+00 ( 8.609eV) + 0.2977995E+00 ( 8.104eV) + 0.2974241E+00 ( 8.093eV) + 0.2832080E+00 ( 7.707eV) + 0.2783102E+00 ( 7.573eV) + 0.2528952E+00 ( 6.882eV) + 0.2272152E+00 ( 6.183eV) + 0.2058532E+00 ( 5.602eV) + 0.2020624E+00 ( 5.498eV) + 0.1884931E+00 ( 5.129eV) + 0.1729854E+00 ( 4.707eV) + 0.1586286E+00 ( 4.317eV) + 0.1361860E+00 ( 3.706eV) + -0.7335216E-01 ( -1.996eV) + -0.7757106E-01 ( -2.111eV) + -0.1294803E+00 ( -3.523eV) + -0.1513309E+00 ( -4.118eV) + -0.1520072E+00 ( -4.136eV) + -0.1759491E+00 ( -4.788eV) + -0.1816210E+00 ( -4.942eV) + -0.2469577E+00 ( -6.720eV) + -0.2514994E+00 ( -6.844eV) + -0.2812802E+00 ( -7.654eV) + -0.3033476E+00 ( -8.255eV) + -0.4065082E+00 ( -11.062eV) + + Total PSPW energy : -0.2088998773E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306202E+01 + main loop : 0.118036E+02 + epilogue : 0.369630E-01 + total : 0.149026E+02 + cputime/step: 0.159508E+00 ( 74 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.908959E-01 0.122832E-02 + dot products : 0.239100E+01 0.323108E-01 + geodesic : 0.205521E+01 0.277731E-01 + ffm_dgemm : 0.390364E+00 0.527519E-02 + fmf_dgemm : 0.162281E+01 0.219298E-01 + m_diagonalize : 0.380147E-01 0.513711E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260951E+00 0.352636E-02 + local pseudopotentials : 0.607014E-03 0.820289E-05 + non-local pseudopotentials : 0.314469E+01 0.424959E-01 + hartree potentials : 0.117452E-01 0.158719E-03 + ion-ion interaction : 0.118296E+01 0.159859E-01 + structure factors : 0.979440E-01 0.132357E-02 + phase factors : 0.698566E-04 0.944009E-06 + masking and packing : 0.330493E+00 0.446613E-02 + queue fft : 0.337905E+01 0.456628E-01 + queue fft (serial) : 0.182147E+01 0.246144E-01 + queue fft (message passing): 0.127249E+01 0.171958E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:29:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:29:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995890315153 48.00000000000000 4.1096848470090208E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.270 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.708 beta= 90.119 gamma= 92.730 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509184 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:29:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089002301E+03 -0.23671E-05 0.30319E-03 + 20 -0.2089002345E+03 -0.33068E-07 0.14504E-06 + 30 -0.2089002346E+03 -0.82602E-09 0.21775E-08 + 40 -0.2089002346E+03 -0.46892E-09 0.28047E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:29:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089002346E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257279956E+02 ( 0.47027E+00/electron) + hartree energy : 0.4595679304E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260184923E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009393321E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483665673E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454743702E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4208043400E+01 ( -0.87668E-01/electron) + V_Coul (planewave) : 0.9191358608E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802494019E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478579104E+00 + + orbital energies: + 0.6141388E+00 ( 16.712eV) + 0.5942928E+00 ( 16.172eV) + 0.5784039E+00 ( 15.739eV) + 0.5673293E+00 ( 15.438eV) + 0.5560286E+00 ( 15.130eV) + 0.5353688E+00 ( 14.568eV) + 0.5242745E+00 ( 14.266eV) + 0.5204439E+00 ( 14.162eV) + 0.4950420E+00 ( 13.471eV) + 0.4875498E+00 ( 13.267eV) + 0.4716591E+00 ( 12.835eV) + 0.4565592E+00 ( 12.424eV) + 0.4536040E+00 ( 12.343eV) + 0.4337110E+00 ( 11.802eV) + 0.4291346E+00 ( 11.677eV) + 0.4152622E+00 ( 11.300eV) + 0.4106519E+00 ( 11.174eV) + 0.3992141E+00 ( 10.863eV) + 0.3837635E+00 ( 10.443eV) + 0.3588019E+00 ( 9.764eV) + 0.3564968E+00 ( 9.701eV) + 0.3374375E+00 ( 9.182eV) + 0.3276441E+00 ( 8.916eV) + 0.3158508E+00 ( 8.595eV) + 0.2973467E+00 ( 8.091eV) + 0.2972038E+00 ( 8.087eV) + 0.2829917E+00 ( 7.701eV) + 0.2783186E+00 ( 7.573eV) + 0.2527146E+00 ( 6.877eV) + 0.2270849E+00 ( 6.179eV) + 0.2055153E+00 ( 5.592eV) + 0.2019171E+00 ( 5.494eV) + 0.1880867E+00 ( 5.118eV) + 0.1726340E+00 ( 4.698eV) + 0.1583012E+00 ( 4.308eV) + 0.1356767E+00 ( 3.692eV) + -0.7350033E-01 ( -2.000eV) + -0.7784439E-01 ( -2.118eV) + -0.1296861E+00 ( -3.529eV) + -0.1516482E+00 ( -4.127eV) + -0.1524520E+00 ( -4.148eV) + -0.1763106E+00 ( -4.798eV) + -0.1821312E+00 ( -4.956eV) + -0.2471179E+00 ( -6.724eV) + -0.2516916E+00 ( -6.849eV) + -0.2814052E+00 ( -7.657eV) + -0.3036095E+00 ( -8.262eV) + -0.4066577E+00 ( -11.066eV) + + Total PSPW energy : -0.2089002346E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305906E+01 + main loop : 0.116059E+02 + epilogue : 0.371208E-01 + total : 0.147021E+02 + cputime/step: 0.156837E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.909932E-01 0.122964E-02 + dot products : 0.230435E+01 0.311399E-01 + geodesic : 0.199538E+01 0.269646E-01 + ffm_dgemm : 0.379953E+00 0.513450E-02 + fmf_dgemm : 0.157717E+01 0.213130E-01 + m_diagonalize : 0.368400E-01 0.497837E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.260969E+00 0.352661E-02 + local pseudopotentials : 0.590086E-03 0.797413E-05 + non-local pseudopotentials : 0.305587E+01 0.412956E-01 + hartree potentials : 0.114172E-01 0.154286E-03 + ion-ion interaction : 0.117974E+01 0.159425E-01 + structure factors : 0.966895E-01 0.130661E-02 + phase factors : 0.710487E-04 0.960118E-06 + masking and packing : 0.333395E+00 0.450533E-02 + queue fft : 0.337419E+01 0.455972E-01 + queue fft (serial) : 0.182401E+01 0.246487E-01 + queue fft (message passing): 0.126863E+01 0.171437E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:29:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:29:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995425243036 48.00000000000001 4.5747569643594943E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.805 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088998836E+03 -0.23010E-05 0.29344E-03 + 20 -0.2088998879E+03 -0.31711E-07 0.14201E-06 + 30 -0.2088998880E+03 -0.67411E-09 0.20185E-08 + 40 -0.2088998880E+03 -0.44606E-09 0.26834E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:30:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088998880E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260152118E+02 ( 0.47087E+00/electron) + hartree energy : 0.4599201023E+02 ( 0.95817E+00/electron) + exc-corr energy : -0.5260733147E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009343130E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483936610E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455314282E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4212486552E+01 ( -0.87760E-01/electron) + V_Coul (planewave) : 0.9198402046E+02 ( 0.19163E+01/electron) + V_xc. (planewave) : -0.6803224556E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476921384E+00 + + orbital energies: + 0.6144683E+00 ( 16.721eV) + 0.5947584E+00 ( 16.184eV) + 0.5782507E+00 ( 15.735eV) + 0.5672604E+00 ( 15.436eV) + 0.5564807E+00 ( 15.143eV) + 0.5357573E+00 ( 14.579eV) + 0.5248868E+00 ( 14.283eV) + 0.5209094E+00 ( 14.175eV) + 0.4953786E+00 ( 13.480eV) + 0.4877097E+00 ( 13.271eV) + 0.4722340E+00 ( 12.850eV) + 0.4569092E+00 ( 12.433eV) + 0.4535862E+00 ( 12.343eV) + 0.4342769E+00 ( 11.817eV) + 0.4290243E+00 ( 11.674eV) + 0.4158379E+00 ( 11.316eV) + 0.4109471E+00 ( 11.183eV) + 0.3996204E+00 ( 10.874eV) + 0.3840760E+00 ( 10.451eV) + 0.3592191E+00 ( 9.775eV) + 0.3570315E+00 ( 9.715eV) + 0.3376254E+00 ( 9.187eV) + 0.3279178E+00 ( 8.923eV) + 0.3163525E+00 ( 8.608eV) + 0.2977953E+00 ( 8.103eV) + 0.2974137E+00 ( 8.093eV) + 0.2832238E+00 ( 7.707eV) + 0.2783332E+00 ( 7.574eV) + 0.2528927E+00 ( 6.882eV) + 0.2272194E+00 ( 6.183eV) + 0.2058457E+00 ( 5.601eV) + 0.2020612E+00 ( 5.498eV) + 0.1884833E+00 ( 5.129eV) + 0.1730249E+00 ( 4.708eV) + 0.1586160E+00 ( 4.316eV) + 0.1361726E+00 ( 3.705eV) + -0.7336499E-01 ( -1.996eV) + -0.7756574E-01 ( -2.111eV) + -0.1294669E+00 ( -3.523eV) + -0.1513321E+00 ( -4.118eV) + -0.1520010E+00 ( -4.136eV) + -0.1759250E+00 ( -4.787eV) + -0.1816088E+00 ( -4.942eV) + -0.2469662E+00 ( -6.720eV) + -0.2514940E+00 ( -6.844eV) + -0.2812845E+00 ( -7.654eV) + -0.3033314E+00 ( -8.254eV) + -0.4064993E+00 ( -11.061eV) + + Total PSPW energy : -0.2088998880E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307657E+01 + main loop : 0.111458E+02 + epilogue : 0.372410E-01 + total : 0.142596E+02 + cputime/step: 0.154803E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.903115E-01 0.125433E-02 + dot products : 0.214305E+01 0.297645E-01 + geodesic : 0.190799E+01 0.264998E-01 + ffm_dgemm : 0.376848E+00 0.523399E-02 + fmf_dgemm : 0.154306E+01 0.214314E-01 + m_diagonalize : 0.365407E-01 0.507510E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254352E+00 0.353267E-02 + local pseudopotentials : 0.646114E-03 0.897381E-05 + non-local pseudopotentials : 0.287239E+01 0.398943E-01 + hartree potentials : 0.109971E-01 0.152737E-03 + ion-ion interaction : 0.118013E+01 0.163907E-01 + structure factors : 0.929735E-01 0.129130E-02 + phase factors : 0.627041E-04 0.870890E-06 + masking and packing : 0.333587E+00 0.463316E-02 + queue fft : 0.326806E+01 0.453897E-01 + queue fft (serial) : 0.178116E+01 0.247383E-01 + queue fft (message passing): 0.122059E+01 0.169527E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:30:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:30:11 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.805 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088999076E+03 -0.23160E-07 0.55861E-05 + 20 -0.2088999076E+03 -0.37886E-09 0.11186E-08 + 30 -0.2088999076E+03 -0.15534E-09 0.69465E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:30:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088999076E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260188047E+02 ( 0.47087E+00/electron) + hartree energy : 0.4598955912E+02 ( 0.95812E+00/electron) + exc-corr energy : -0.5260724732E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009371157E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483933796E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455261294E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4212353901E+01 ( -0.87757E-01/electron) + V_Coul (planewave) : 0.9197911823E+02 ( 0.19162E+01/electron) + V_xc. (planewave) : -0.6803213410E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476894284E+00 + + orbital energies: + 0.6144838E+00 ( 16.721eV) + 0.5947249E+00 ( 16.183eV) + 0.5782314E+00 ( 15.735eV) + 0.5672542E+00 ( 15.436eV) + 0.5564784E+00 ( 15.143eV) + 0.5357793E+00 ( 14.579eV) + 0.5248713E+00 ( 14.283eV) + 0.5209589E+00 ( 14.176eV) + 0.4953676E+00 ( 13.480eV) + 0.4877242E+00 ( 13.272eV) + 0.4722557E+00 ( 12.851eV) + 0.4568917E+00 ( 12.433eV) + 0.4535612E+00 ( 12.342eV) + 0.4342997E+00 ( 11.818eV) + 0.4290372E+00 ( 11.675eV) + 0.4158235E+00 ( 11.315eV) + 0.4109533E+00 ( 11.183eV) + 0.3996199E+00 ( 10.874eV) + 0.3840766E+00 ( 10.451eV) + 0.3592243E+00 ( 9.775eV) + 0.3569968E+00 ( 9.714eV) + 0.3376519E+00 ( 9.188eV) + 0.3279321E+00 ( 8.924eV) + 0.3163350E+00 ( 8.608eV) + 0.2977865E+00 ( 8.103eV) + 0.2973925E+00 ( 8.093eV) + 0.2832554E+00 ( 7.708eV) + 0.2783794E+00 ( 7.575eV) + 0.2528872E+00 ( 6.881eV) + 0.2272276E+00 ( 6.183eV) + 0.2058307E+00 ( 5.601eV) + 0.2020584E+00 ( 5.498eV) + 0.1884633E+00 ( 5.128eV) + 0.1731045E+00 ( 4.710eV) + 0.1585907E+00 ( 4.316eV) + 0.1361461E+00 ( 3.705eV) + -0.7339166E-01 ( -1.997eV) + -0.7755597E-01 ( -2.110eV) + -0.1294405E+00 ( -3.522eV) + -0.1513347E+00 ( -4.118eV) + -0.1519887E+00 ( -4.136eV) + -0.1758771E+00 ( -4.786eV) + -0.1815846E+00 ( -4.941eV) + -0.2469838E+00 ( -6.721eV) + -0.2514841E+00 ( -6.843eV) + -0.2812934E+00 ( -7.654eV) + -0.3032988E+00 ( -8.253eV) + -0.4064813E+00 ( -11.061eV) + + Total PSPW energy : -0.2088999076E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224114E+00 + main loop : 0.783534E+01 + epilogue : 0.368531E-01 + total : 0.809631E+01 + cputime/step: 0.156707E+00 ( 50 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.622385E-01 0.124477E-02 + dot products : 0.152225E+01 0.304450E-01 + geodesic : 0.138559E+01 0.277117E-01 + ffm_dgemm : 0.254926E+00 0.509853E-02 + fmf_dgemm : 0.104000E+01 0.207999E-01 + m_diagonalize : 0.245252E-01 0.490503E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176571E+00 0.353142E-02 + local pseudopotentials : 0.588894E-03 0.117779E-04 + non-local pseudopotentials : 0.198324E+01 0.396649E-01 + hartree potentials : 0.754166E-02 0.150833E-03 + ion-ion interaction : 0.885377E+00 0.177075E-01 + structure factors : 0.671477E-01 0.134295E-02 + phase factors : 0.669956E-04 0.133991E-05 + masking and packing : 0.229717E+00 0.459434E-02 + queue fft : 0.225385E+01 0.450769E-01 + queue fft (serial) : 0.123295E+01 0.246589E-01 + queue fft (message passing): 0.838348E+00 0.167670E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:30:19 2011 <<< +warning: line search wanted E= -208.908275 found E= -208.893643 Giving up search, set alpha= 0.01 + + -------- + Step 190 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06250004 5.24301256 3.33596185 + 2 Si 14.0000 4.11471520 5.44107368 7.50516101 + 3 Si 14.0000 1.09464223 9.73229197 4.37895428 + 4 Si 14.0000 4.08257301 0.95179427 6.46216857 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79818009 7.61398430 8.96543146 + 7 Mg 12.0000 4.37903515 3.07010195 1.87569139 + 8 O 8.0000 1.00231756 8.18770140 1.87122222 + 9 O 8.0000 4.17489768 2.49638485 8.96990063 + 10 O 8.0000 3.57171132 6.66196119 4.34299789 + 11 O 8.0000 1.60550392 4.02212506 6.49812497 + 12 O 8.0000 1.60420336 4.40104901 0.47360145 + 13 O 8.0000 3.57301188 6.28303724 10.36752140 + 14 O 8.0000 1.71956124 1.35504312 2.72468377 + 15 O 8.0000 3.45765400 9.32904312 8.11643908 + 16 O 8.0000 4.50893965 10.30124511 3.95752475 + 17 O 8.0000 0.66827559 0.38284114 6.88359810 + 18 O 8.0000 -0.01900896 7.30335323 5.85397679 + 19 O 8.0000 5.19622420 3.38073301 4.98714606 + 20 H 1.0000 4.44069048 7.11569861 2.63680637 + 21 H 1.0000 0.73652476 3.56838764 8.20431648 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.109 gamma= 92.786 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:30:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.109 gamma= 92.786 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62495066 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088995037E+03 -0.10461E-06 0.22621E-04 + 20 -0.2088995039E+03 -0.16260E-08 0.60965E-08 + 30 -0.2088995039E+03 -0.96091E-09 0.56723E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:30:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088995039E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259455925E+02 ( 0.47072E+00/electron) + hartree energy : 0.4598395564E+02 ( 0.95800E+00/electron) + exc-corr energy : -0.5260590785E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009345545E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483860825E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455180390E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211040656E+01 ( -0.87730E-01/electron) + V_Coul (planewave) : 0.9196791129E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803035482E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477312772E+00 + + orbital energies: + 0.6143643E+00 ( 16.718eV) + 0.5946857E+00 ( 16.182eV) + 0.5782343E+00 ( 15.735eV) + 0.5672456E+00 ( 15.436eV) + 0.5563992E+00 ( 15.141eV) + 0.5357914E+00 ( 14.580eV) + 0.5247608E+00 ( 14.280eV) + 0.5207997E+00 ( 14.172eV) + 0.4952609E+00 ( 13.477eV) + 0.4876149E+00 ( 13.269eV) + 0.4720492E+00 ( 12.845eV) + 0.4568242E+00 ( 12.431eV) + 0.4535842E+00 ( 12.343eV) + 0.4341178E+00 ( 11.813eV) + 0.4290192E+00 ( 11.674eV) + 0.4157278E+00 ( 11.313eV) + 0.4109030E+00 ( 11.181eV) + 0.3994973E+00 ( 10.871eV) + 0.3839999E+00 ( 10.449eV) + 0.3591196E+00 ( 9.772eV) + 0.3569196E+00 ( 9.712eV) + 0.3375847E+00 ( 9.186eV) + 0.3278303E+00 ( 8.921eV) + 0.3162677E+00 ( 8.606eV) + 0.2977508E+00 ( 8.102eV) + 0.2973577E+00 ( 8.092eV) + 0.2831811E+00 ( 7.706eV) + 0.2782978E+00 ( 7.573eV) + 0.2528353E+00 ( 6.880eV) + 0.2271435E+00 ( 6.181eV) + 0.2057527E+00 ( 5.599eV) + 0.2020486E+00 ( 5.498eV) + 0.1884194E+00 ( 5.127eV) + 0.1729107E+00 ( 4.705eV) + 0.1585831E+00 ( 4.315eV) + 0.1360856E+00 ( 3.703eV) + -0.7338815E-01 ( -1.997eV) + -0.7764544E-01 ( -2.113eV) + -0.1295375E+00 ( -3.525eV) + -0.1514114E+00 ( -4.120eV) + -0.1521214E+00 ( -4.139eV) + -0.1760361E+00 ( -4.790eV) + -0.1817477E+00 ( -4.946eV) + -0.2469946E+00 ( -6.721eV) + -0.2515464E+00 ( -6.845eV) + -0.2813121E+00 ( -7.655eV) + -0.3034093E+00 ( -8.256eV) + -0.4065383E+00 ( -11.063eV) + + Total PSPW energy : -0.2088995039E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00041 -0.00519 0.00998 ) + 2 Si ( -0.00041 0.00519 -0.00998 ) + 3 Si ( 0.00362 0.00644 -0.00589 ) + 4 Si ( -0.00362 -0.00644 0.00589 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01096 0.00282 -0.00068 ) + 7 Mg ( 0.01096 -0.00282 0.00068 ) + 8 O ( 0.01061 -0.00093 0.00792 ) + 9 O ( -0.01061 0.00093 -0.00792 ) + 10 O ( 0.01501 0.00280 -0.00226 ) + 11 O ( -0.01501 -0.00280 0.00226 ) + 12 O ( 0.01035 -0.01556 -0.01186 ) + 13 O ( -0.01035 0.01556 0.01186 ) + 14 O ( 0.00286 -0.00304 0.02031 ) + 15 O ( -0.00286 0.00304 -0.02031 ) + 16 O ( -0.04176 -0.02039 0.02439 ) + 17 O ( 0.04176 0.02039 -0.02439 ) + 18 O ( 0.01140 0.00546 -0.01744 ) + 19 O ( -0.01140 -0.00546 0.01744 ) + 20 H ( 0.00322 0.01054 -0.00456 ) + 21 H ( -0.00322 -0.01054 0.00456 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100403E+00 + |F|/nion = 0.478110E-02 + max|Fatom|= 0.524840E-01 ( 2.699eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04802 0.03262 -0.03234 ) + ( 0.04771 0.02069 -0.02534 ) + ( -0.02773 -0.02003 0.07720 ) + =================================================== + |S| = 0.12204E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04207 + dE/db = 0.02037 + dE/dc = 0.08072 + dE/dalpha = 0.26428 + dE/dbeta = 0.22391 + dE/dgamma = -0.32761 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305086E+01 + main loop : 0.122615E+02 + epilogue : 0.371079E-01 + total : 0.153495E+02 + cputime/step: 0.250235E+00 ( 49 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.870419E-01 0.177636E-02 + dot products : 0.168818E+01 0.344527E-01 + geodesic : 0.135208E+01 0.275934E-01 + ffm_dgemm : 0.252157E+00 0.514606E-02 + fmf_dgemm : 0.102261E+01 0.208696E-01 + m_diagonalize : 0.249813E-01 0.509822E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173043E+00 0.353149E-02 + local pseudopotentials : 0.482798E-02 0.985301E-04 + non-local pseudopotentials : 0.226676E+01 0.462604E-01 + hartree potentials : 0.732517E-02 0.149493E-03 + ion-ion interaction : 0.183294E+01 0.374069E-01 + structure factors : 0.828581E-01 0.169098E-02 + phase factors : 0.667572E-04 0.136239E-05 + masking and packing : 0.238495E+00 0.486725E-02 + queue fft : 0.218900E+01 0.446734E-01 + queue fft (serial) : 0.120978E+01 0.246894E-01 + queue fft (message passing): 0.804197E+00 0.164122E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:30:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 190 -208.89950390 7.3D-03 0.29695 0.10626 0.00027 0.00212 15739.2 + ok + + Forcing step in negative mode 1 eval=-1.9D+03 grad=-2.4D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-2.3D+00 grad=-2.6D-02 step= 1.2D-02 + Restricting overall step due to large component. alpha= 0.31 + Restricting overall step due to uphill motion. alpha= 0.16 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:30:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979600057943 47.99999999999999 2.0399942057025555E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.542 -0.315 0.843 > + a2=< -0.082 10.952 0.041 > + a3=< -1.291 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.123 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.604 b= 10.953 c= 10.043 + alpha= 89.685 beta= 90.045 gamma= 93.138 + omega= 725.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1667 waves 1667 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62411608 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088931423E+03 -0.31181E-04 0.46403E-02 + 20 -0.2088932015E+03 -0.45465E-06 0.18759E-05 + 30 -0.2088932024E+03 -0.10375E-07 0.29324E-07 + 40 -0.2088932024E+03 -0.90222E-09 0.39771E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:30:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088932024E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2271728722E+02 ( 0.47328E+00/electron) + hartree energy : 0.4612374850E+02 ( 0.96091E+00/electron) + exc-corr energy : -0.5263019161E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009190709E+03 ( -0.95676E+01/ion) + + kinetic (planewave) : 0.1484916290E+03 ( 0.30936E+01/electron) + V_local (planewave) : -0.1457438352E+03 ( -0.30363E+01/electron) + V_nl (planewave) : -0.4215482227E+01 ( -0.87823E-01/electron) + V_Coul (planewave) : 0.9224749700E+02 ( 0.19218E+01/electron) + V_xc. (planewave) : -0.6806252141E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8470130110E+00 + + orbital energies: + 0.6160991E+00 ( 16.765eV) + 0.5968325E+00 ( 16.241eV) + 0.5785999E+00 ( 15.745eV) + 0.5675395E+00 ( 15.444eV) + 0.5579855E+00 ( 15.184eV) + 0.5353024E+00 ( 14.566eV) + 0.5271095E+00 ( 14.343eV) + 0.5225290E+00 ( 14.219eV) + 0.4974121E+00 ( 13.535eV) + 0.4892909E+00 ( 13.314eV) + 0.4754935E+00 ( 12.939eV) + 0.4586023E+00 ( 12.479eV) + 0.4538228E+00 ( 12.349eV) + 0.4367394E+00 ( 11.884eV) + 0.4290220E+00 ( 11.674eV) + 0.4178455E+00 ( 11.370eV) + 0.4116583E+00 ( 11.202eV) + 0.4015765E+00 ( 10.928eV) + 0.3852733E+00 ( 10.484eV) + 0.3608723E+00 ( 9.820eV) + 0.3592208E+00 ( 9.775eV) + 0.3382642E+00 ( 9.205eV) + 0.3294376E+00 ( 8.965eV) + 0.3180192E+00 ( 8.654eV) + 0.2986213E+00 ( 8.126eV) + 0.2984829E+00 ( 8.122eV) + 0.2836113E+00 ( 7.718eV) + 0.2787203E+00 ( 7.584eV) + 0.2538472E+00 ( 6.908eV) + 0.2285231E+00 ( 6.218eV) + 0.2073389E+00 ( 5.642eV) + 0.2024681E+00 ( 5.509eV) + 0.1897326E+00 ( 5.163eV) + 0.1744035E+00 ( 4.746eV) + 0.1594528E+00 ( 4.339eV) + 0.1378729E+00 ( 3.752eV) + -0.7283192E-01 ( -1.982eV) + -0.7646770E-01 ( -2.081eV) + -0.1285212E+00 ( -3.497eV) + -0.1501038E+00 ( -4.085eV) + -0.1502469E+00 ( -4.088eV) + -0.1746321E+00 ( -4.752eV) + -0.1796391E+00 ( -4.888eV) + -0.2465143E+00 ( -6.708eV) + -0.2507673E+00 ( -6.824eV) + -0.2807954E+00 ( -7.641eV) + -0.3024280E+00 ( -8.230eV) + -0.4060318E+00 ( -11.049eV) + + Total PSPW energy : -0.2088932024E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307755E+01 + main loop : 0.129471E+02 + epilogue : 0.372541E-01 + total : 0.160619E+02 + cputime/step: 0.159841E+00 ( 81 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.987215E-01 0.121878E-02 + dot products : 0.261981E+01 0.323434E-01 + geodesic : 0.228959E+01 0.282665E-01 + ffm_dgemm : 0.441725E+00 0.545339E-02 + fmf_dgemm : 0.182719E+01 0.225579E-01 + m_diagonalize : 0.429554E-01 0.530314E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.287419E+00 0.354839E-02 + local pseudopotentials : 0.569105E-03 0.702599E-05 + non-local pseudopotentials : 0.345486E+01 0.426526E-01 + hartree potentials : 0.125692E-01 0.155175E-03 + ion-ion interaction : 0.118535E+01 0.146340E-01 + structure factors : 0.103070E+00 0.127247E-02 + phase factors : 0.691414E-04 0.853597E-06 + masking and packing : 0.366258E+00 0.452170E-02 + queue fft : 0.375050E+01 0.463025E-01 + queue fft (serial) : 0.201601E+01 0.248890E-01 + queue fft (message passing): 0.141887E+01 0.175169E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:30:51 2011 <<< + Line search: + step= 0.16 grad=-4.1D-02 hess= 5.2D-01 energy= -208.893202 mode=bracket + new step= 0.04 predicted energy= -208.900319 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:30:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.286 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.613 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.093 gamma= 92.875 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62473656 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088961185E+03 -0.17480E-04 0.26037E-02 + 20 -0.2088961516E+03 -0.25826E-06 0.10203E-05 + 30 -0.2088961521E+03 -0.60340E-08 0.16522E-07 + 40 -0.2088961521E+03 -0.83695E-09 0.19546E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:31:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088961521E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262593219E+02 ( 0.47137E+00/electron) + hartree energy : 0.4601709247E+02 ( 0.95869E+00/electron) + exc-corr energy : -0.5261169206E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009313185E+03 ( -0.95682E+01/ion) + + kinetic (planewave) : 0.1484086094E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1455688362E+03 ( -0.30327E+01/electron) + V_nl (planewave) : -0.4210007288E+01 ( -0.87708E-01/electron) + V_Coul (planewave) : 0.9203418494E+02 ( 0.19174E+01/electron) + V_xc. (planewave) : -0.6803801871E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8475429944E+00 + + orbital energies: + 0.6147410E+00 ( 16.728eV) + 0.5951591E+00 ( 16.195eV) + 0.5782546E+00 ( 15.735eV) + 0.5672722E+00 ( 15.436eV) + 0.5567474E+00 ( 15.150eV) + 0.5358177E+00 ( 14.580eV) + 0.5254520E+00 ( 14.298eV) + 0.5212965E+00 ( 14.185eV) + 0.4957619E+00 ( 13.490eV) + 0.4880157E+00 ( 13.280eV) + 0.4730406E+00 ( 12.872eV) + 0.4573687E+00 ( 12.446eV) + 0.4536616E+00 ( 12.345eV) + 0.4347783E+00 ( 11.831eV) + 0.4290432E+00 ( 11.675eV) + 0.4162592E+00 ( 11.327eV) + 0.4110961E+00 ( 11.187eV) + 0.4000938E+00 ( 10.887eV) + 0.3843175E+00 ( 10.458eV) + 0.3595855E+00 ( 9.785eV) + 0.3575234E+00 ( 9.729eV) + 0.3378345E+00 ( 9.193eV) + 0.3282723E+00 ( 8.933eV) + 0.3167156E+00 ( 8.618eV) + 0.2979928E+00 ( 8.109eV) + 0.2975892E+00 ( 8.098eV) + 0.2832753E+00 ( 7.708eV) + 0.2783559E+00 ( 7.575eV) + 0.2530464E+00 ( 6.886eV) + 0.2274994E+00 ( 6.191eV) + 0.2060646E+00 ( 5.607eV) + 0.2021604E+00 ( 5.501eV) + 0.1887581E+00 ( 5.136eV) + 0.1733598E+00 ( 4.717eV) + 0.1588052E+00 ( 4.321eV) + 0.1365437E+00 ( 3.716eV) + -0.7325195E-01 ( -1.993eV) + -0.7738105E-01 ( -2.106eV) + -0.1292783E+00 ( -3.518eV) + -0.1510905E+00 ( -4.111eV) + -0.1516716E+00 ( -4.127eV) + -0.1756875E+00 ( -4.781eV) + -0.1812302E+00 ( -4.932eV) + -0.2468502E+00 ( -6.717eV) + -0.2513554E+00 ( -6.840eV) + -0.2812097E+00 ( -7.652eV) + -0.3031706E+00 ( -8.250eV) + -0.4064165E+00 ( -11.059eV) + + Total PSPW energy : -0.2088961521E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306740E+01 + main loop : 0.128842E+02 + epilogue : 0.368550E-01 + total : 0.159884E+02 + cputime/step: 0.163091E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.964756E-01 0.122121E-02 + dot products : 0.260819E+01 0.330150E-01 + geodesic : 0.240453E+01 0.304371E-01 + ffm_dgemm : 0.429096E+00 0.543160E-02 + fmf_dgemm : 0.186487E+01 0.236059E-01 + m_diagonalize : 0.418200E-01 0.529368E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.279946E+00 0.354362E-02 + local pseudopotentials : 0.622034E-03 0.787385E-05 + non-local pseudopotentials : 0.341269E+01 0.431986E-01 + hartree potentials : 0.124979E-01 0.158201E-03 + ion-ion interaction : 0.118619E+01 0.150151E-01 + structure factors : 0.100675E+00 0.127437E-02 + phase factors : 0.600815E-04 0.760525E-06 + masking and packing : 0.356376E+00 0.451109E-02 + queue fft : 0.365259E+01 0.462353E-01 + queue fft (serial) : 0.196605E+01 0.248867E-01 + queue fft (message passing): 0.138032E+01 0.174724E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:31:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:31:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995858939591 48.00000000000000 4.1410604090685865E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.808 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489694 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:31:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088932568E+03 -0.10121E-05 0.16567E-03 + 20 -0.2088932588E+03 -0.15901E-07 0.58682E-07 + 30 -0.2088932588E+03 -0.72733E-09 0.87051E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:31:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088932588E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260296270E+02 ( 0.47090E+00/electron) + hartree energy : 0.4598698143E+02 ( 0.95806E+00/electron) + exc-corr energy : -0.5260622572E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009337884E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483760707E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455153440E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4200952802E+01 ( -0.87520E-01/electron) + V_Coul (planewave) : 0.9197396285E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803077405E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476643667E+00 + + orbital energies: + 0.6143902E+00 ( 16.719eV) + 0.5947961E+00 ( 16.185eV) + 0.5781699E+00 ( 15.733eV) + 0.5674177E+00 ( 15.440eV) + 0.5564715E+00 ( 15.142eV) + 0.5359605E+00 ( 14.584eV) + 0.5250252E+00 ( 14.287eV) + 0.5209883E+00 ( 14.177eV) + 0.4953516E+00 ( 13.479eV) + 0.4876761E+00 ( 13.270eV) + 0.4724697E+00 ( 12.857eV) + 0.4570539E+00 ( 12.437eV) + 0.4535964E+00 ( 12.343eV) + 0.4343006E+00 ( 11.818eV) + 0.4290154E+00 ( 11.674eV) + 0.4158424E+00 ( 11.316eV) + 0.4109381E+00 ( 11.182eV) + 0.3996726E+00 ( 10.876eV) + 0.3840852E+00 ( 10.452eV) + 0.3592570E+00 ( 9.776eV) + 0.3571034E+00 ( 9.717eV) + 0.3377270E+00 ( 9.190eV) + 0.3279851E+00 ( 8.925eV) + 0.3163915E+00 ( 8.610eV) + 0.2978531E+00 ( 8.105eV) + 0.2974156E+00 ( 8.093eV) + 0.2831909E+00 ( 7.706eV) + 0.2782949E+00 ( 7.573eV) + 0.2528408E+00 ( 6.880eV) + 0.2272521E+00 ( 6.184eV) + 0.2058367E+00 ( 5.601eV) + 0.2021140E+00 ( 5.500eV) + 0.1885065E+00 ( 5.130eV) + 0.1731112E+00 ( 4.711eV) + 0.1586406E+00 ( 4.317eV) + 0.1362058E+00 ( 3.706eV) + -0.7341845E-01 ( -1.998eV) + -0.7764980E-01 ( -2.113eV) + -0.1295168E+00 ( -3.524eV) + -0.1513897E+00 ( -4.120eV) + -0.1520744E+00 ( -4.138eV) + -0.1759886E+00 ( -4.789eV) + -0.1816559E+00 ( -4.943eV) + -0.2469996E+00 ( -6.721eV) + -0.2515290E+00 ( -6.845eV) + -0.2813266E+00 ( -7.655eV) + -0.3033846E+00 ( -8.256eV) + -0.4065329E+00 ( -11.062eV) + + Total PSPW energy : -0.2088932588E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307810E+01 + main loop : 0.101581E+02 + epilogue : 0.386522E-01 + total : 0.132748E+02 + cputime/step: 0.158720E+00 ( 64 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.786319E-01 0.122862E-02 + dot products : 0.205354E+01 0.320865E-01 + geodesic : 0.177807E+01 0.277823E-01 + ffm_dgemm : 0.344376E+00 0.538088E-02 + fmf_dgemm : 0.142958E+01 0.223372E-01 + m_diagonalize : 0.335996E-01 0.524994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.226736E+00 0.354275E-02 + local pseudopotentials : 0.583172E-03 0.911206E-05 + non-local pseudopotentials : 0.270194E+01 0.422178E-01 + hartree potentials : 0.979519E-02 0.153050E-03 + ion-ion interaction : 0.890684E+00 0.139169E-01 + structure factors : 0.795736E-01 0.124334E-02 + phase factors : 0.650883E-04 0.101700E-05 + masking and packing : 0.289948E+00 0.453043E-02 + queue fft : 0.297538E+01 0.464903E-01 + queue fft (serial) : 0.159760E+01 0.249626E-01 + queue fft (message passing): 0.112829E+01 0.176295E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:31:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:31:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995887725493 47.99999999999999 4.1122745066957123E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.114 gamma= 92.764 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500451 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:31:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089009050E+03 -0.13480E-05 0.10582E-03 + 20 -0.2089009075E+03 -0.17825E-07 0.74837E-07 + 30 -0.2089009076E+03 -0.32219E-09 0.12682E-08 + 40 -0.2089009076E+03 -0.32603E-09 0.13992E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:31:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089009076E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258547264E+02 ( 0.47053E+00/electron) + hartree energy : 0.4597506588E+02 ( 0.95781E+00/electron) + exc-corr energy : -0.5260453522E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009352919E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483806961E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1455060371E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4210805339E+01 ( -0.87725E-01/electron) + V_Coul (planewave) : 0.9195013175E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6802851278E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477869882E+00 + + orbital energies: + 0.6143198E+00 ( 16.717eV) + 0.5944564E+00 ( 16.176eV) + 0.5784494E+00 ( 15.741eV) + 0.5673568E+00 ( 15.439eV) + 0.5561823E+00 ( 15.135eV) + 0.5352759E+00 ( 14.566eV) + 0.5245330E+00 ( 14.273eV) + 0.5206006E+00 ( 14.166eV) + 0.4952740E+00 ( 13.477eV) + 0.4877064E+00 ( 13.271eV) + 0.4719945E+00 ( 12.844eV) + 0.4567336E+00 ( 12.428eV) + 0.4536261E+00 ( 12.344eV) + 0.4339904E+00 ( 11.810eV) + 0.4291305E+00 ( 11.677eV) + 0.4154823E+00 ( 11.306eV) + 0.4107292E+00 ( 11.177eV) + 0.3994492E+00 ( 10.870eV) + 0.3839061E+00 ( 10.447eV) + 0.3589816E+00 ( 9.768eV) + 0.3567411E+00 ( 9.707eV) + 0.3374836E+00 ( 9.183eV) + 0.3277949E+00 ( 8.920eV) + 0.3160263E+00 ( 8.600eV) + 0.2974432E+00 ( 8.094eV) + 0.2973323E+00 ( 8.091eV) + 0.2830396E+00 ( 7.702eV) + 0.2783369E+00 ( 7.574eV) + 0.2528298E+00 ( 6.880eV) + 0.2272177E+00 ( 6.183eV) + 0.2057115E+00 ( 5.598eV) + 0.2019373E+00 ( 5.495eV) + 0.1882303E+00 ( 5.122eV) + 0.1727723E+00 ( 4.701eV) + 0.1583791E+00 ( 4.310eV) + 0.1358686E+00 ( 3.697eV) + -0.7343780E-01 ( -1.998eV) + -0.7770511E-01 ( -2.114eV) + -0.1295864E+00 ( -3.526eV) + -0.1514977E+00 ( -4.122eV) + -0.1522371E+00 ( -4.143eV) + -0.1761436E+00 ( -4.793eV) + -0.1818890E+00 ( -4.949eV) + -0.2470463E+00 ( -6.723eV) + -0.2516029E+00 ( -6.847eV) + -0.2813471E+00 ( -7.656eV) + -0.3034908E+00 ( -8.258eV) + -0.4066025E+00 ( -11.064eV) + + Total PSPW energy : -0.2089009076E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308085E+01 + main loop : 0.117209E+02 + epilogue : 0.371890E-01 + total : 0.148390E+02 + cputime/step: 0.160561E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.896327E-01 0.122785E-02 + dot products : 0.238009E+01 0.326039E-01 + geodesic : 0.202112E+01 0.276866E-01 + ffm_dgemm : 0.380468E+00 0.521189E-02 + fmf_dgemm : 0.159236E+01 0.218131E-01 + m_diagonalize : 0.369701E-01 0.506440E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258996E+00 0.354788E-02 + local pseudopotentials : 0.599146E-03 0.820748E-05 + non-local pseudopotentials : 0.313454E+01 0.429389E-01 + hartree potentials : 0.110626E-01 0.151543E-03 + ion-ion interaction : 0.118735E+01 0.162650E-01 + structure factors : 0.996907E-01 0.136563E-02 + phase factors : 0.679493E-04 0.930812E-06 + masking and packing : 0.328678E+00 0.450244E-02 + queue fft : 0.336017E+01 0.460297E-01 + queue fft (serial) : 0.181066E+01 0.248036E-01 + queue fft (message passing): 0.126655E+01 0.173500E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:31:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:31:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.559 -0.268 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.709 beta= 90.122 gamma= 92.720 + omega= 727.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511260 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:31:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089001429E+03 -0.43316E-06 0.74091E-04 + 20 -0.2089001437E+03 -0.68781E-08 0.25479E-07 + 30 -0.2089001438E+03 -0.95145E-09 0.26591E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:31:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089001438E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257008328E+02 ( 0.47021E+00/electron) + hartree energy : 0.4595642914E+02 ( 0.95743E+00/electron) + exc-corr energy : -0.5260116597E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009366809E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483631900E+03 ( 0.30909E+01/electron) + V_local (planewave) : -0.1454744524E+03 ( -0.30307E+01/electron) + V_nl (planewave) : -0.4207463649E+01 ( -0.87655E-01/electron) + V_Coul (planewave) : 0.9191285827E+02 ( 0.19149E+01/electron) + V_xc. (planewave) : -0.6802404897E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478727555E+00 + + orbital energies: + 0.6141062E+00 ( 16.711eV) + 0.5942483E+00 ( 16.170eV) + 0.5783863E+00 ( 15.739eV) + 0.5672980E+00 ( 15.437eV) + 0.5559935E+00 ( 15.129eV) + 0.5353517E+00 ( 14.568eV) + 0.5242508E+00 ( 14.266eV) + 0.5204043E+00 ( 14.161eV) + 0.4949991E+00 ( 13.470eV) + 0.4874980E+00 ( 13.266eV) + 0.4716222E+00 ( 12.834eV) + 0.4565188E+00 ( 12.423eV) + 0.4535855E+00 ( 12.343eV) + 0.4336658E+00 ( 11.801eV) + 0.4291275E+00 ( 11.677eV) + 0.4152134E+00 ( 11.299eV) + 0.4106376E+00 ( 11.174eV) + 0.3991758E+00 ( 10.862eV) + 0.3837348E+00 ( 10.442eV) + 0.3587617E+00 ( 9.762eV) + 0.3564553E+00 ( 9.700eV) + 0.3374152E+00 ( 9.182eV) + 0.3276076E+00 ( 8.915eV) + 0.3158132E+00 ( 8.594eV) + 0.2973379E+00 ( 8.091eV) + 0.2971865E+00 ( 8.087eV) + 0.2829713E+00 ( 7.700eV) + 0.2783014E+00 ( 7.573eV) + 0.2527019E+00 ( 6.876eV) + 0.2270551E+00 ( 6.179eV) + 0.2054983E+00 ( 5.592eV) + 0.2018976E+00 ( 5.494eV) + 0.1880714E+00 ( 5.118eV) + 0.1726035E+00 ( 4.697eV) + 0.1582600E+00 ( 4.307eV) + 0.1356471E+00 ( 3.691eV) + -0.7352975E-01 ( -2.001eV) + -0.7787355E-01 ( -2.119eV) + -0.1297288E+00 ( -3.530eV) + -0.1516801E+00 ( -4.127eV) + -0.1524939E+00 ( -4.150eV) + -0.1763327E+00 ( -4.798eV) + -0.1821667E+00 ( -4.957eV) + -0.2471282E+00 ( -6.725eV) + -0.2517056E+00 ( -6.849eV) + -0.2814233E+00 ( -7.658eV) + -0.3036257E+00 ( -8.262eV) + -0.4066727E+00 ( -11.066eV) + + Total PSPW energy : -0.2089001438E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306802E+01 + main loop : 0.921153E+01 + epilogue : 0.374238E-01 + total : 0.123170E+02 + cputime/step: 0.158819E+00 ( 58 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.718405E-01 0.123863E-02 + dot products : 0.185505E+01 0.319837E-01 + geodesic : 0.153668E+01 0.264944E-01 + ffm_dgemm : 0.307304E+00 0.529834E-02 + fmf_dgemm : 0.126687E+01 0.218425E-01 + m_diagonalize : 0.299873E-01 0.517023E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.205795E+00 0.354818E-02 + local pseudopotentials : 0.602961E-03 0.103959E-04 + non-local pseudopotentials : 0.249220E+01 0.429689E-01 + hartree potentials : 0.876570E-02 0.151133E-03 + ion-ion interaction : 0.891948E+00 0.153784E-01 + structure factors : 0.755835E-01 0.130316E-02 + phase factors : 0.679493E-04 0.117154E-05 + masking and packing : 0.265553E+00 0.457850E-02 + queue fft : 0.267482E+01 0.461175E-01 + queue fft (serial) : 0.143959E+01 0.248205E-01 + queue fft (message passing): 0.100926E+01 0.174010E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:31:47 2011 <<< +warning: line search wanted E= -208.900319 found E= -208.896152 Flipped sign to alpha=-0.01 + + -------- + Step 191 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06246134 5.24401879 3.33533897 + 2 Si 14.0000 4.11529626 5.44254249 7.50561631 + 3 Si 14.0000 1.09441723 9.73293172 4.37913211 + 4 Si 14.0000 4.08334037 0.95362956 6.46182317 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79836556 7.61473331 8.96551381 + 7 Mg 12.0000 4.37939204 3.07182797 1.87544147 + 8 O 8.0000 1.00221507 8.18847291 1.87097700 + 9 O 8.0000 4.17554253 2.49808837 8.96997828 + 10 O 8.0000 3.57199306 6.66354957 4.34296813 + 11 O 8.0000 1.60576454 4.02301171 6.49798715 + 12 O 8.0000 1.60402640 4.40189530 0.47339932 + 13 O 8.0000 3.57373120 6.28466598 10.36755596 + 14 O 8.0000 1.71992877 1.35543153 2.72389823 + 15 O 8.0000 3.45782883 9.33112975 8.11705705 + 16 O 8.0000 4.51032091 10.30353343 3.95703991 + 17 O 8.0000 0.66743669 0.38302785 6.88391537 + 18 O 8.0000 -0.01953959 7.30343297 5.85454559 + 19 O 8.0000 5.19729719 3.38312831 4.98640970 + 20 H 1.0000 4.44226724 7.11724561 2.63818215 + 21 H 1.0000 0.73549036 3.56931567 8.20277313 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.114 gamma= 92.764 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:31:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.114 gamma= 92.764 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62500451 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:31:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089009067E+03 -0.43331E-06 0.74114E-04 + 20 -0.2089009075E+03 -0.65761E-08 0.25152E-07 + 30 -0.2089009076E+03 -0.60476E-09 0.29084E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:32:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089009076E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258547046E+02 ( 0.47053E+00/electron) + hartree energy : 0.4597506369E+02 ( 0.95781E+00/electron) + exc-corr energy : -0.5260453563E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009352919E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483806978E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1455060372E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4210804347E+01 ( -0.87725E-01/electron) + V_Coul (planewave) : 0.9195012737E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6802851318E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477870047E+00 + + orbital energies: + 0.6143199E+00 ( 16.717eV) + 0.5944561E+00 ( 16.176eV) + 0.5784495E+00 ( 15.741eV) + 0.5673568E+00 ( 15.439eV) + 0.5561822E+00 ( 15.135eV) + 0.5352759E+00 ( 14.566eV) + 0.5245331E+00 ( 14.273eV) + 0.5206006E+00 ( 14.166eV) + 0.4952739E+00 ( 13.477eV) + 0.4877066E+00 ( 13.271eV) + 0.4719946E+00 ( 12.844eV) + 0.4567335E+00 ( 12.428eV) + 0.4536259E+00 ( 12.344eV) + 0.4339904E+00 ( 11.810eV) + 0.4291306E+00 ( 11.677eV) + 0.4154821E+00 ( 11.306eV) + 0.4107291E+00 ( 11.177eV) + 0.3994491E+00 ( 10.870eV) + 0.3839060E+00 ( 10.447eV) + 0.3589817E+00 ( 9.768eV) + 0.3567410E+00 ( 9.707eV) + 0.3374837E+00 ( 9.183eV) + 0.3277948E+00 ( 8.920eV) + 0.3160261E+00 ( 8.600eV) + 0.2974431E+00 ( 8.094eV) + 0.2973321E+00 ( 8.091eV) + 0.2830397E+00 ( 7.702eV) + 0.2783368E+00 ( 7.574eV) + 0.2528298E+00 ( 6.880eV) + 0.2272177E+00 ( 6.183eV) + 0.2057115E+00 ( 5.598eV) + 0.2019373E+00 ( 5.495eV) + 0.1882302E+00 ( 5.122eV) + 0.1727723E+00 ( 4.701eV) + 0.1583792E+00 ( 4.310eV) + 0.1358687E+00 ( 3.697eV) + -0.7343782E-01 ( -1.998eV) + -0.7770501E-01 ( -2.114eV) + -0.1295865E+00 ( -3.526eV) + -0.1514979E+00 ( -4.123eV) + -0.1522374E+00 ( -4.143eV) + -0.1761435E+00 ( -4.793eV) + -0.1818889E+00 ( -4.949eV) + -0.2470465E+00 ( -6.723eV) + -0.2516026E+00 ( -6.847eV) + -0.2813471E+00 ( -7.656eV) + -0.3034909E+00 ( -8.258eV) + -0.4066024E+00 ( -11.064eV) + + Total PSPW energy : -0.2089009076E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00059 -0.00539 0.01037 ) + 2 Si ( -0.00059 0.00539 -0.01037 ) + 3 Si ( 0.00290 0.00519 -0.00393 ) + 4 Si ( -0.00290 -0.00519 0.00393 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01080 0.00301 -0.00063 ) + 7 Mg ( 0.01080 -0.00301 0.00063 ) + 8 O ( 0.01287 0.00397 -0.00046 ) + 9 O ( -0.01287 -0.00397 0.00046 ) + 10 O ( 0.00365 0.00180 -0.00679 ) + 11 O ( -0.00365 -0.00180 0.00679 ) + 12 O ( 0.00220 -0.02010 -0.00834 ) + 13 O ( -0.00220 0.02010 0.00834 ) + 14 O ( -0.00088 -0.00008 0.01304 ) + 15 O ( 0.00088 0.00008 -0.01304 ) + 16 O ( -0.04476 -0.01743 0.01628 ) + 17 O ( 0.04476 0.01743 -0.01628 ) + 18 O ( 0.01044 0.00228 -0.01232 ) + 19 O ( -0.01044 -0.00228 0.01232 ) + 20 H ( 0.00341 0.01079 -0.00488 ) + 21 H ( -0.00341 -0.01079 0.00488 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.916227E-01 + |F|/nion = 0.436298E-02 + max|Fatom|= 0.507144E-01 ( 2.608eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04786 0.03232 -0.03109 ) + ( 0.04724 0.02061 -0.02523 ) + ( -0.02564 -0.01991 0.07823 ) + =================================================== + |S| = 0.12153E+00 + pressure = 0.489E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.142E+08 atm + + + dE/da = 0.04222 + dE/db = 0.02029 + dE/dc = 0.08158 + dE/dalpha = 0.26251 + dE/dbeta = 0.21007 + dE/dgamma = -0.32447 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306180E+01 + main loop : 0.141547E+02 + epilogue : 0.382090E-01 + total : 0.172547E+02 + cputime/step: 0.232044E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.102707E+00 0.168372E-02 + dot products : 0.213988E+01 0.350800E-01 + geodesic : 0.174555E+01 0.286156E-01 + ffm_dgemm : 0.319940E+00 0.524492E-02 + fmf_dgemm : 0.130481E+01 0.213903E-01 + m_diagonalize : 0.309711E-01 0.507722E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.216809E+00 0.355425E-02 + local pseudopotentials : 0.443459E-02 0.726981E-04 + non-local pseudopotentials : 0.280333E+01 0.459562E-01 + hartree potentials : 0.911069E-02 0.149356E-03 + ion-ion interaction : 0.184229E+01 0.302015E-01 + structure factors : 0.911648E-01 0.149451E-02 + phase factors : 0.669956E-04 0.109829E-05 + masking and packing : 0.297332E+00 0.487430E-02 + queue fft : 0.278420E+01 0.456426E-01 + queue fft (serial) : 0.152279E+01 0.249637E-01 + queue fft (message passing): 0.103464E+01 0.169613E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:32:04 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 191 -208.90090756 -1.4D-03 0.27500 0.09427 0.00032 0.00250 15829.0 + ok + + Forcing step in negative mode 1 eval=-2.3D+03 grad=-1.9D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-2.4D+00 grad=-2.5D-02 step= 1.0D-02 + Restricting overall step due to large component. alpha= 0.32 + Restricting overall step due to uphill motion. alpha= 0.29 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:32:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99970748179699 48.00000000000000 2.9251820301112730E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.532 -0.344 0.844 > + a2=< -0.083 10.951 0.042 > + a3=< -1.286 0.010 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.595 b= 10.951 c= 10.042 + alpha= 89.668 beta= 89.995 gamma= 93.396 + omega= 723.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62347100 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:32:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088907434E+03 -0.51577E-04 0.60973E-02 + 20 -0.2088908405E+03 -0.70205E-06 0.34250E-05 + 30 -0.2088908419E+03 -0.14872E-07 0.44140E-07 + 40 -0.2088908419E+03 -0.73967E-09 0.53865E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:32:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088908419E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2280371629E+02 ( 0.47508E+00/electron) + hartree energy : 0.4615033447E+02 ( 0.96147E+00/electron) + exc-corr energy : -0.5265079143E+02 ( -0.10969E+01/electron) + ion-ion energy : -0.2009828691E+03 ( -0.95706E+01/ion) + + kinetic (planewave) : 0.1485888681E+03 ( 0.30956E+01/electron) + V_local (planewave) : -0.1457694832E+03 ( -0.30369E+01/electron) + V_nl (planewave) : -0.4226900763E+01 ( -0.88060E-01/electron) + V_Coul (planewave) : 0.9230066894E+02 ( 0.19229E+01/electron) + V_xc. (planewave) : -0.6808943676E+02 ( -0.14185E+01/electron) + Virial Coefficient : -0.8465314624E+00 + + orbital energies: + 0.6173851E+00 ( 16.800eV) + 0.5979913E+00 ( 16.272eV) + 0.5794096E+00 ( 15.767eV) + 0.5688489E+00 ( 15.479eV) + 0.5590922E+00 ( 15.214eV) + 0.5363344E+00 ( 14.595eV) + 0.5278734E+00 ( 14.364eV) + 0.5239320E+00 ( 14.257eV) + 0.4987073E+00 ( 13.571eV) + 0.4908599E+00 ( 13.357eV) + 0.4766034E+00 ( 12.969eV) + 0.4597577E+00 ( 12.511eV) + 0.4545270E+00 ( 12.368eV) + 0.4379040E+00 ( 11.916eV) + 0.4294565E+00 ( 11.686eV) + 0.4193496E+00 ( 11.411eV) + 0.4123302E+00 ( 11.220eV) + 0.4026162E+00 ( 10.956eV) + 0.3861488E+00 ( 10.508eV) + 0.3620937E+00 ( 9.853eV) + 0.3603467E+00 ( 9.806eV) + 0.3392053E+00 ( 9.230eV) + 0.3304780E+00 ( 8.993eV) + 0.3189791E+00 ( 8.680eV) + 0.2991123E+00 ( 8.139eV) + 0.2989191E+00 ( 8.134eV) + 0.2845232E+00 ( 7.742eV) + 0.2794244E+00 ( 7.604eV) + 0.2543087E+00 ( 6.920eV) + 0.2294171E+00 ( 6.243eV) + 0.2077135E+00 ( 5.652eV) + 0.2030755E+00 ( 5.526eV) + 0.1903480E+00 ( 5.180eV) + 0.1752892E+00 ( 4.770eV) + 0.1606215E+00 ( 4.371eV) + 0.1386257E+00 ( 3.772eV) + -0.7173889E-01 ( -1.952eV) + -0.7544389E-01 ( -2.053eV) + -0.1271745E+00 ( -3.461eV) + -0.1491459E+00 ( -4.058eV) + -0.1492440E+00 ( -4.061eV) + -0.1740250E+00 ( -4.735eV) + -0.1785412E+00 ( -4.858eV) + -0.2460137E+00 ( -6.694eV) + -0.2502205E+00 ( -6.809eV) + -0.2804363E+00 ( -7.631eV) + -0.3020224E+00 ( -8.219eV) + -0.4057441E+00 ( -11.041eV) + + Total PSPW energy : -0.2088908419E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.308077E+01 + main loop : 0.135587E+02 + epilogue : 0.380921E-01 + total : 0.166776E+02 + cputime/step: 0.161413E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.103175E+00 0.122827E-02 + dot products : 0.274364E+01 0.326623E-01 + geodesic : 0.251203E+01 0.299051E-01 + ffm_dgemm : 0.449728E+00 0.535391E-02 + fmf_dgemm : 0.196067E+01 0.233413E-01 + m_diagonalize : 0.440350E-01 0.524226E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.297297E+00 0.353925E-02 + local pseudopotentials : 0.589132E-03 0.701348E-05 + non-local pseudopotentials : 0.363962E+01 0.433288E-01 + hartree potentials : 0.129778E-01 0.154498E-03 + ion-ion interaction : 0.118577E+01 0.141163E-01 + structure factors : 0.106347E+00 0.126604E-02 + phase factors : 0.698566E-04 0.831627E-06 + masking and packing : 0.378419E+00 0.450498E-02 + queue fft : 0.390006E+01 0.464293E-01 + queue fft (serial) : 0.209669E+01 0.249606E-01 + queue fft (message passing): 0.147268E+01 0.175319E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:32:21 2011 <<< + Line search: + step= 0.29 grad=-2.8D-02 hess= 2.2D-01 energy= -208.890842 mode=bracket + new step= 0.07 predicted energy= -208.901831 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:32:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.289 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.612 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.087 gamma= 92.906 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62465069 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:32:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088960703E+03 -0.29813E-04 0.36960E-02 + 20 -0.2088961271E+03 -0.42977E-06 0.19425E-05 + 30 -0.2088961280E+03 -0.93445E-08 0.26682E-07 + 40 -0.2088961280E+03 -0.82959E-09 0.30822E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:32:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088961280E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263572078E+02 ( 0.47158E+00/electron) + hartree energy : 0.4601210110E+02 ( 0.95859E+00/electron) + exc-corr energy : -0.5261441744E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009468763E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1484217824E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455567338E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4211984007E+01 ( -0.87750E-01/electron) + V_Coul (planewave) : 0.9202420220E+02 ( 0.19172E+01/electron) + V_xc. (planewave) : -0.6804154603E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474905744E+00 + + orbital energies: + 0.6148672E+00 ( 16.732eV) + 0.5952834E+00 ( 16.199eV) + 0.5783923E+00 ( 15.739eV) + 0.5674789E+00 ( 15.442eV) + 0.5568660E+00 ( 15.153eV) + 0.5360733E+00 ( 14.587eV) + 0.5254082E+00 ( 14.297eV) + 0.5214912E+00 ( 14.191eV) + 0.4958737E+00 ( 13.494eV) + 0.4882372E+00 ( 13.286eV) + 0.4730366E+00 ( 12.872eV) + 0.4575057E+00 ( 12.449eV) + 0.4538009E+00 ( 12.349eV) + 0.4348503E+00 ( 11.833eV) + 0.4291276E+00 ( 11.677eV) + 0.4164394E+00 ( 11.332eV) + 0.4111829E+00 ( 11.189eV) + 0.4001682E+00 ( 10.889eV) + 0.3844059E+00 ( 10.460eV) + 0.3597074E+00 ( 9.788eV) + 0.3576103E+00 ( 9.731eV) + 0.3379851E+00 ( 9.197eV) + 0.3284005E+00 ( 8.936eV) + 0.3168089E+00 ( 8.621eV) + 0.2979936E+00 ( 8.109eV) + 0.2976492E+00 ( 8.100eV) + 0.2834342E+00 ( 7.713eV) + 0.2784882E+00 ( 7.578eV) + 0.2530794E+00 ( 6.887eV) + 0.2276053E+00 ( 6.194eV) + 0.2060184E+00 ( 5.606eV) + 0.2022652E+00 ( 5.504eV) + 0.1888045E+00 ( 5.138eV) + 0.1734474E+00 ( 4.720eV) + 0.1590130E+00 ( 4.327eV) + 0.1365792E+00 ( 3.717eV) + -0.7306101E-01 ( -1.988eV) + -0.7725670E-01 ( -2.102eV) + -0.1290564E+00 ( -3.512eV) + -0.1510010E+00 ( -4.109eV) + -0.1515755E+00 ( -4.125eV) + -0.1756533E+00 ( -4.780eV) + -0.1811401E+00 ( -4.929eV) + -0.2467783E+00 ( -6.715eV) + -0.2512915E+00 ( -6.838eV) + -0.2811687E+00 ( -7.651eV) + -0.3031516E+00 ( -8.249eV) + -0.4063845E+00 ( -11.058eV) + + Total PSPW energy : -0.2088961280E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306791E+01 + main loop : 0.131975E+02 + epilogue : 0.374491E-01 + total : 0.163028E+02 + cputime/step: 0.160945E+00 ( 82 evalulations, 36 linesearches) + + +Time spent doing total step + FFTs : 0.997550E-01 0.121652E-02 + dot products : 0.265246E+01 0.323471E-01 + geodesic : 0.237887E+01 0.290106E-01 + ffm_dgemm : 0.443219E+00 0.540511E-02 + fmf_dgemm : 0.192371E+01 0.234599E-01 + m_diagonalize : 0.425825E-01 0.519299E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.290585E+00 0.354371E-02 + local pseudopotentials : 0.621796E-03 0.758287E-05 + non-local pseudopotentials : 0.353015E+01 0.430506E-01 + hartree potentials : 0.128572E-01 0.156795E-03 + ion-ion interaction : 0.118556E+01 0.144581E-01 + structure factors : 0.102249E+00 0.124694E-02 + phase factors : 0.660419E-04 0.805390E-06 + masking and packing : 0.369510E+00 0.450622E-02 + queue fft : 0.379626E+01 0.462959E-01 + queue fft (serial) : 0.204240E+01 0.249073E-01 + queue fft (message passing): 0.143542E+01 0.175052E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:32:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:32:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995846516368 48.00000000000000 4.1534836320522572E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.799 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:32:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088995965E+03 -0.19197E-05 0.17872E-03 + 20 -0.2088996002E+03 -0.26474E-07 0.13333E-06 + 30 -0.2088996003E+03 -0.53835E-09 0.17716E-08 + 40 -0.2088996003E+03 -0.35867E-09 0.20527E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:32:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996003E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259891331E+02 ( 0.47081E+00/electron) + hartree energy : 0.4598506123E+02 ( 0.95802E+00/electron) + exc-corr energy : -0.5260700947E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009382364E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483915691E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455190282E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211956481E+01 ( -0.87749E-01/electron) + V_Coul (planewave) : 0.9197012245E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803179349E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477075655E+00 + + orbital energies: + 0.6144224E+00 ( 16.719eV) + 0.5947423E+00 ( 16.184eV) + 0.5782766E+00 ( 15.736eV) + 0.5673044E+00 ( 15.437eV) + 0.5564524E+00 ( 15.142eV) + 0.5358453E+00 ( 14.581eV) + 0.5247854E+00 ( 14.280eV) + 0.5208725E+00 ( 14.174eV) + 0.4953231E+00 ( 13.479eV) + 0.4876966E+00 ( 13.271eV) + 0.4720952E+00 ( 12.846eV) + 0.4568852E+00 ( 12.433eV) + 0.4536239E+00 ( 12.344eV) + 0.4341766E+00 ( 11.815eV) + 0.4290405E+00 ( 11.675eV) + 0.4158057E+00 ( 11.315eV) + 0.4109360E+00 ( 11.182eV) + 0.3995495E+00 ( 10.872eV) + 0.3840432E+00 ( 10.450eV) + 0.3591778E+00 ( 9.774eV) + 0.3569766E+00 ( 9.714eV) + 0.3376310E+00 ( 9.187eV) + 0.3278853E+00 ( 8.922eV) + 0.3163172E+00 ( 8.607eV) + 0.2977639E+00 ( 8.103eV) + 0.2973905E+00 ( 8.092eV) + 0.2832290E+00 ( 7.707eV) + 0.2783354E+00 ( 7.574eV) + 0.2528597E+00 ( 6.881eV) + 0.2271904E+00 ( 6.182eV) + 0.2057674E+00 ( 5.599eV) + 0.2020796E+00 ( 5.499eV) + 0.1884503E+00 ( 5.128eV) + 0.1729541E+00 ( 4.706eV) + 0.1586501E+00 ( 4.317eV) + 0.1361217E+00 ( 3.704eV) + -0.7332929E-01 ( -1.995eV) + -0.7759355E-01 ( -2.111eV) + -0.1294641E+00 ( -3.523eV) + -0.1513664E+00 ( -4.119eV) + -0.1520658E+00 ( -4.138eV) + -0.1760038E+00 ( -4.789eV) + -0.1816905E+00 ( -4.944eV) + -0.2469670E+00 ( -6.720eV) + -0.2515175E+00 ( -6.844eV) + -0.2812927E+00 ( -7.654eV) + -0.3033879E+00 ( -8.256eV) + -0.4065215E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996003E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307778E+01 + main loop : 0.115306E+02 + epilogue : 0.379238E-01 + total : 0.146463E+02 + cputime/step: 0.160147E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.883305E-01 0.122681E-02 + dot products : 0.230935E+01 0.320744E-01 + geodesic : 0.196764E+01 0.273283E-01 + ffm_dgemm : 0.381916E+00 0.530438E-02 + fmf_dgemm : 0.158185E+01 0.219702E-01 + m_diagonalize : 0.370510E-01 0.514597E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.255409E+00 0.354734E-02 + local pseudopotentials : 0.591040E-03 0.820888E-05 + non-local pseudopotentials : 0.306008E+01 0.425011E-01 + hartree potentials : 0.110006E-01 0.152787E-03 + ion-ion interaction : 0.118647E+01 0.164788E-01 + structure factors : 0.968540E-01 0.134519E-02 + phase factors : 0.679493E-04 0.943740E-06 + masking and packing : 0.325085E+00 0.451507E-02 + queue fft : 0.331520E+01 0.460445E-01 + queue fft (serial) : 0.178714E+01 0.248215E-01 + queue fft (message passing): 0.124988E+01 0.173594E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:32:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:32:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995891739042 47.99999999999999 4.1082609577358653E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.269 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.618 b= 10.956 c= 10.043 + alpha= 89.708 beta= 90.120 gamma= 92.729 + omega= 727.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62509378 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:32:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089004380E+03 -0.11250E-05 0.97100E-04 + 20 -0.2089004400E+03 -0.13696E-07 0.68252E-07 + 30 -0.2089004401E+03 -0.80864E-09 0.69753E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089004401E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257341916E+02 ( 0.47028E+00/electron) + hartree energy : 0.4596463741E+02 ( 0.95760E+00/electron) + exc-corr energy : -0.5260174924E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009323152E+03 ( -0.95682E+01/ion) + + kinetic (planewave) : 0.1483664725E+03 ( 0.30910E+01/electron) + V_local (planewave) : -0.1454892572E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4208228406E+01 ( -0.87671E-01/electron) + V_Coul (planewave) : 0.9192927482E+02 ( 0.19152E+01/electron) + V_xc. (planewave) : -0.6802484261E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478536372E+00 + + orbital energies: + 0.6141546E+00 ( 16.712eV) + 0.5942954E+00 ( 16.172eV) + 0.5783753E+00 ( 15.739eV) + 0.5672683E+00 ( 15.436eV) + 0.5560346E+00 ( 15.131eV) + 0.5352598E+00 ( 14.565eV) + 0.5243673E+00 ( 14.269eV) + 0.5204297E+00 ( 14.162eV) + 0.4950742E+00 ( 13.472eV) + 0.4875202E+00 ( 13.266eV) + 0.4717624E+00 ( 12.837eV) + 0.4565653E+00 ( 12.424eV) + 0.4535658E+00 ( 12.342eV) + 0.4337691E+00 ( 11.804eV) + 0.4291076E+00 ( 11.677eV) + 0.4152697E+00 ( 11.300eV) + 0.4106503E+00 ( 11.174eV) + 0.3992597E+00 ( 10.864eV) + 0.3837771E+00 ( 10.443eV) + 0.3588134E+00 ( 9.764eV) + 0.3565410E+00 ( 9.702eV) + 0.3374030E+00 ( 9.181eV) + 0.3276463E+00 ( 8.916eV) + 0.3158698E+00 ( 8.595eV) + 0.2973778E+00 ( 8.092eV) + 0.2972264E+00 ( 8.088eV) + 0.2829579E+00 ( 7.700eV) + 0.2782815E+00 ( 7.572eV) + 0.2527412E+00 ( 6.877eV) + 0.2270895E+00 ( 6.179eV) + 0.2055903E+00 ( 5.594eV) + 0.2018865E+00 ( 5.494eV) + 0.1881199E+00 ( 5.119eV) + 0.1726446E+00 ( 4.698eV) + 0.1582531E+00 ( 4.306eV) + 0.1357222E+00 ( 3.693eV) + -0.7354277E-01 ( -2.001eV) + -0.7784109E-01 ( -2.118eV) + -0.1297312E+00 ( -3.530eV) + -0.1516341E+00 ( -4.126eV) + -0.1524209E+00 ( -4.148eV) + -0.1762703E+00 ( -4.797eV) + -0.1820848E+00 ( -4.955eV) + -0.2471151E+00 ( -6.724eV) + -0.2516830E+00 ( -6.849eV) + -0.2814042E+00 ( -7.657eV) + -0.3035795E+00 ( -8.261eV) + -0.4066541E+00 ( -11.066eV) + + Total PSPW energy : -0.2089004401E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307916E+01 + main loop : 0.981981E+01 + epilogue : 0.376558E-01 + total : 0.129366E+02 + cputime/step: 0.158384E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.761595E-01 0.122838E-02 + dot products : 0.199716E+01 0.322123E-01 + geodesic : 0.170650E+01 0.275242E-01 + ffm_dgemm : 0.332500E+00 0.536290E-02 + fmf_dgemm : 0.137803E+01 0.222264E-01 + m_diagonalize : 0.322156E-01 0.519606E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.219923E+00 0.354714E-02 + local pseudopotentials : 0.613928E-03 0.990206E-05 + non-local pseudopotentials : 0.262392E+01 0.423213E-01 + hartree potentials : 0.956249E-02 0.154234E-03 + ion-ion interaction : 0.891640E+00 0.143813E-01 + structure factors : 0.776803E-01 0.125291E-02 + phase factors : 0.681877E-04 0.109980E-05 + masking and packing : 0.282168E+00 0.455110E-02 + queue fft : 0.285965E+01 0.461234E-01 + queue fft (serial) : 0.153898E+01 0.248223E-01 + queue fft (message passing): 0.108013E+01 0.174214E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995424713152 48.00000000000000 4.5752868480519737E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.799 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088995996E+03 -0.11095E-05 0.93699E-04 + 20 -0.2088996017E+03 -0.13208E-07 0.67725E-07 + 30 -0.2088996017E+03 -0.75678E-09 0.65060E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996017E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259895650E+02 ( 0.47081E+00/electron) + hartree energy : 0.4598340446E+02 ( 0.95799E+00/electron) + exc-corr energy : -0.5260696812E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009399185E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483913529E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455155898E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211882661E+01 ( -0.87748E-01/electron) + V_Coul (planewave) : 0.9196680891E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803173288E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477070526E+00 + + orbital energies: + 0.6144192E+00 ( 16.719eV) + 0.5947403E+00 ( 16.184eV) + 0.5782754E+00 ( 15.736eV) + 0.5673030E+00 ( 15.437eV) + 0.5564468E+00 ( 15.142eV) + 0.5358524E+00 ( 14.581eV) + 0.5247828E+00 ( 14.280eV) + 0.5208851E+00 ( 14.174eV) + 0.4953174E+00 ( 13.478eV) + 0.4877007E+00 ( 13.271eV) + 0.4720921E+00 ( 12.846eV) + 0.4568792E+00 ( 12.432eV) + 0.4536172E+00 ( 12.344eV) + 0.4341810E+00 ( 11.815eV) + 0.4290421E+00 ( 11.675eV) + 0.4158031E+00 ( 11.315eV) + 0.4109382E+00 ( 11.182eV) + 0.3995478E+00 ( 10.872eV) + 0.3840450E+00 ( 10.450eV) + 0.3591711E+00 ( 9.774eV) + 0.3569695E+00 ( 9.714eV) + 0.3376357E+00 ( 9.188eV) + 0.3278890E+00 ( 8.922eV) + 0.3163218E+00 ( 8.608eV) + 0.2977621E+00 ( 8.103eV) + 0.2973869E+00 ( 8.092eV) + 0.2832331E+00 ( 7.707eV) + 0.2783486E+00 ( 7.574eV) + 0.2528566E+00 ( 6.881eV) + 0.2271928E+00 ( 6.182eV) + 0.2057637E+00 ( 5.599eV) + 0.2020792E+00 ( 5.499eV) + 0.1884479E+00 ( 5.128eV) + 0.1729633E+00 ( 4.707eV) + 0.1586476E+00 ( 4.317eV) + 0.1361148E+00 ( 3.704eV) + -0.7333195E-01 ( -1.995eV) + -0.7759072E-01 ( -2.111eV) + -0.1294636E+00 ( -3.523eV) + -0.1513619E+00 ( -4.119eV) + -0.1520617E+00 ( -4.138eV) + -0.1759969E+00 ( -4.789eV) + -0.1816890E+00 ( -4.944eV) + -0.2469700E+00 ( -6.720eV) + -0.2515189E+00 ( -6.844eV) + -0.2812946E+00 ( -7.654eV) + -0.3033771E+00 ( -8.255eV) + -0.4065179E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996017E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307526E+01 + main loop : 0.939666E+01 + epilogue : 0.376329E-01 + total : 0.125095E+02 + cputime/step: 0.151559E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.764420E-01 0.123294E-02 + dot products : 0.183562E+01 0.296068E-01 + geodesic : 0.165807E+01 0.267431E-01 + ffm_dgemm : 0.329264E+00 0.531071E-02 + fmf_dgemm : 0.133912E+01 0.215987E-01 + m_diagonalize : 0.321341E-01 0.518291E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.220321E+00 0.355357E-02 + local pseudopotentials : 0.630140E-03 0.101636E-04 + non-local pseudopotentials : 0.241265E+01 0.389137E-01 + hartree potentials : 0.917506E-02 0.147985E-03 + ion-ion interaction : 0.890698E+00 0.143661E-01 + structure factors : 0.736067E-01 0.118721E-02 + phase factors : 0.648499E-04 0.104597E-05 + masking and packing : 0.280747E+00 0.452817E-02 + queue fft : 0.279802E+01 0.451294E-01 + queue fft (serial) : 0.153753E+01 0.247988E-01 + queue fft (message passing): 0.103523E+01 0.166972E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:17 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.082 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.107 gamma= 92.799 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62491556 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996041E+03 -0.48989E-08 0.12652E-05 + 20 -0.2088996041E+03 -0.76371E-09 0.10282E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996041E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259905009E+02 ( 0.47081E+00/electron) + hartree energy : 0.4598009924E+02 ( 0.95792E+00/electron) + exc-corr energy : -0.5260688414E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009432815E+03 ( -0.95687E+01/ion) + + kinetic (planewave) : 0.1483909157E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455087198E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4211733667E+01 ( -0.87744E-01/electron) + V_Coul (planewave) : 0.9196019847E+02 ( 0.19158E+01/electron) + V_xc. (planewave) : -0.6803161062E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477059732E+00 + + orbital energies: + 0.6144128E+00 ( 16.719eV) + 0.5947361E+00 ( 16.184eV) + 0.5782725E+00 ( 15.736eV) + 0.5673001E+00 ( 15.437eV) + 0.5564355E+00 ( 15.142eV) + 0.5358669E+00 ( 14.582eV) + 0.5247777E+00 ( 14.280eV) + 0.5209100E+00 ( 14.175eV) + 0.4953062E+00 ( 13.478eV) + 0.4877085E+00 ( 13.271eV) + 0.4720860E+00 ( 12.846eV) + 0.4568672E+00 ( 12.432eV) + 0.4536038E+00 ( 12.343eV) + 0.4341899E+00 ( 11.815eV) + 0.4290455E+00 ( 11.675eV) + 0.4157982E+00 ( 11.315eV) + 0.4109429E+00 ( 11.182eV) + 0.3995445E+00 ( 10.872eV) + 0.3840487E+00 ( 10.451eV) + 0.3591578E+00 ( 9.773eV) + 0.3569553E+00 ( 9.713eV) + 0.3376448E+00 ( 9.188eV) + 0.3278964E+00 ( 8.923eV) + 0.3163313E+00 ( 8.608eV) + 0.2977591E+00 ( 8.103eV) + 0.2973796E+00 ( 8.092eV) + 0.2832412E+00 ( 7.707eV) + 0.2783756E+00 ( 7.575eV) + 0.2528504E+00 ( 6.880eV) + 0.2271977E+00 ( 6.182eV) + 0.2057568E+00 ( 5.599eV) + 0.2020786E+00 ( 5.499eV) + 0.1884431E+00 ( 5.128eV) + 0.1729821E+00 ( 4.707eV) + 0.1586425E+00 ( 4.317eV) + 0.1361012E+00 ( 3.704eV) + -0.7333754E-01 ( -1.996eV) + -0.7758528E-01 ( -2.111eV) + -0.1294624E+00 ( -3.523eV) + -0.1513526E+00 ( -4.119eV) + -0.1520528E+00 ( -4.138eV) + -0.1759831E+00 ( -4.789eV) + -0.1816859E+00 ( -4.944eV) + -0.2469760E+00 ( -6.721eV) + -0.2515218E+00 ( -6.844eV) + -0.2812981E+00 ( -7.655eV) + -0.3033552E+00 ( -8.255eV) + -0.4065105E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996041E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224339E+00 + main loop : 0.551258E+01 + epilogue : 0.375068E-01 + total : 0.577442E+01 + cputime/step: 0.162135E+00 ( 34 evalulations, 14 linesearches) + + +Time spent doing total step + FFTs : 0.435183E-01 0.127995E-02 + dot products : 0.109118E+01 0.320936E-01 + geodesic : 0.903171E+00 0.265638E-01 + ffm_dgemm : 0.172645E+00 0.507780E-02 + fmf_dgemm : 0.716510E+00 0.210738E-01 + m_diagonalize : 0.170112E-01 0.500328E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.120531E+00 0.354502E-02 + local pseudopotentials : 0.595093E-03 0.175027E-04 + non-local pseudopotentials : 0.146392E+01 0.430565E-01 + hartree potentials : 0.514007E-02 0.151178E-03 + ion-ion interaction : 0.592674E+00 0.174316E-01 + structure factors : 0.479188E-01 0.140938E-02 + phase factors : 0.691414E-04 0.203357E-05 + masking and packing : 0.159301E+00 0.468531E-02 + queue fft : 0.156505E+01 0.460309E-01 + queue fft (serial) : 0.843889E+00 0.248203E-01 + queue fft (message passing): 0.589748E+00 0.173455E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:23 2011 <<< +warning: line search wanted E= -208.901831 found E= -208.896128 Giving up search, set alpha= 0.01 + + -------- + Step 192 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06244112 5.24338701 3.33560386 + 2 Si 14.0000 4.11488825 5.44120646 7.50547875 + 3 Si 14.0000 1.09446488 9.73240669 4.37907188 + 4 Si 14.0000 4.08286449 0.95218678 6.46201073 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79831837 7.61415318 8.96551136 + 7 Mg 12.0000 4.37901100 3.07044029 1.87557125 + 8 O 8.0000 1.00219250 8.18789157 1.87117509 + 9 O 8.0000 4.17513687 2.49670190 8.96990752 + 10 O 8.0000 3.57173752 6.66227223 4.34307389 + 11 O 8.0000 1.60559185 4.02232124 6.49800872 + 12 O 8.0000 1.60402649 4.40130864 0.47347506 + 13 O 8.0000 3.57330288 6.28328482 10.36760754 + 14 O 8.0000 1.71971979 1.35494454 2.72430430 + 15 O 8.0000 3.45760958 9.32964892 8.11677831 + 16 O 8.0000 4.50953127 10.30178421 3.95736859 + 17 O 8.0000 0.66779810 0.38280926 6.88371402 + 18 O 8.0000 -0.01928246 7.30331737 5.85428761 + 19 O 8.0000 5.19661183 3.38127610 4.98679500 + 20 H 1.0000 4.44139374 7.11587832 2.63767794 + 21 H 1.0000 0.73593563 3.56871515 8.20340467 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.110 gamma= 92.782 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.110 gamma= 92.782 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496000 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089070366E+03 -0.21247E-06 0.17413E-04 + 20 -0.2089070370E+03 -0.23560E-08 0.11176E-07 + 30 -0.2089070370E+03 -0.97670E-09 0.26396E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089070370E+03 ( -0.99480E+01/ion) + total orbital energy: 0.2259124299E+02 ( 0.47065E+00/electron) + hartree energy : 0.4598634711E+02 ( 0.95805E+00/electron) + exc-corr energy : -0.5260710737E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009367682E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484026541E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455317752E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4220387543E+01 ( -0.87925E-01/electron) + V_Coul (planewave) : 0.9197269423E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803194267E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477706270E+00 + + orbital energies: + 0.6143049E+00 ( 16.716eV) + 0.5945904E+00 ( 16.180eV) + 0.5783334E+00 ( 15.737eV) + 0.5672420E+00 ( 15.436eV) + 0.5562386E+00 ( 15.136eV) + 0.5353528E+00 ( 14.568eV) + 0.5245561E+00 ( 14.274eV) + 0.5207104E+00 ( 14.169eV) + 0.4952046E+00 ( 13.475eV) + 0.4877344E+00 ( 13.272eV) + 0.4720686E+00 ( 12.846eV) + 0.4568074E+00 ( 12.430eV) + 0.4535617E+00 ( 12.342eV) + 0.4340256E+00 ( 11.811eV) + 0.4291352E+00 ( 11.677eV) + 0.4156190E+00 ( 11.310eV) + 0.4108127E+00 ( 11.179eV) + 0.3994952E+00 ( 10.871eV) + 0.3839890E+00 ( 10.449eV) + 0.3590538E+00 ( 9.770eV) + 0.3568616E+00 ( 9.711eV) + 0.3375057E+00 ( 9.184eV) + 0.3278454E+00 ( 8.921eV) + 0.3161463E+00 ( 8.603eV) + 0.2975148E+00 ( 8.096eV) + 0.2973198E+00 ( 8.091eV) + 0.2831056E+00 ( 7.704eV) + 0.2783674E+00 ( 7.575eV) + 0.2528842E+00 ( 6.881eV) + 0.2271184E+00 ( 6.180eV) + 0.2057261E+00 ( 5.598eV) + 0.2019716E+00 ( 5.496eV) + 0.1883182E+00 ( 5.124eV) + 0.1728767E+00 ( 4.704eV) + 0.1585079E+00 ( 4.313eV) + 0.1359819E+00 ( 3.700eV) + -0.7331866E-01 ( -1.995eV) + -0.7758601E-01 ( -2.111eV) + -0.1294758E+00 ( -3.523eV) + -0.1513669E+00 ( -4.119eV) + -0.1520849E+00 ( -4.138eV) + -0.1760374E+00 ( -4.790eV) + -0.1817520E+00 ( -4.946eV) + -0.2469428E+00 ( -6.720eV) + -0.2514937E+00 ( -6.844eV) + -0.2812735E+00 ( -7.654eV) + -0.3034072E+00 ( -8.256eV) + -0.4065274E+00 ( -11.062eV) + + Total PSPW energy : -0.2089070370E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00042 -0.00527 0.01010 ) + 2 Si ( -0.00042 0.00527 -0.01010 ) + 3 Si ( 0.00211 0.00561 -0.00528 ) + 4 Si ( -0.00211 -0.00561 0.00528 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01085 0.00292 -0.00064 ) + 7 Mg ( 0.01085 -0.00292 0.00064 ) + 8 O ( 0.01626 0.00221 0.00529 ) + 9 O ( -0.01626 -0.00221 -0.00529 ) + 10 O ( 0.00827 -0.00084 0.00102 ) + 11 O ( -0.00827 0.00084 -0.00102 ) + 12 O ( 0.00212 -0.02035 -0.00784 ) + 13 O ( -0.00212 0.02035 0.00784 ) + 14 O ( 0.00346 -0.00241 0.02023 ) + 15 O ( -0.00346 0.00241 -0.02023 ) + 16 O ( -0.04038 -0.01976 0.02381 ) + 17 O ( 0.04038 0.01976 -0.02381 ) + 18 O ( 0.00824 0.00354 -0.01604 ) + 19 O ( -0.00824 -0.00354 0.01604 ) + 20 H ( 0.00350 0.01080 -0.00483 ) + 21 H ( -0.00350 -0.01080 0.00483 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.966700E-01 + |F|/nion = 0.460333E-02 + max|Fatom|= 0.508700E-01 ( 2.616eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04707 0.03205 -0.03163 ) + ( 0.04689 0.02080 -0.02489 ) + ( -0.02671 -0.01966 0.07755 ) + =================================================== + |S| = 0.12086E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04129 + dE/db = 0.02048 + dE/dc = 0.08097 + dE/dalpha = 0.25940 + dE/dbeta = 0.21641 + dE/dgamma = -0.32194 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304674E+01 + main loop : 0.127250E+02 + epilogue : 0.367861E-01 + total : 0.158085E+02 + cputime/step: 0.254499E+00 ( 50 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.883529E-01 0.176706E-02 + dot products : 0.187083E+01 0.374165E-01 + geodesic : 0.141392E+01 0.282784E-01 + ffm_dgemm : 0.266596E+00 0.533192E-02 + fmf_dgemm : 0.107475E+01 0.214951E-01 + m_diagonalize : 0.258820E-01 0.517640E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176458E+00 0.352916E-02 + local pseudopotentials : 0.445032E-02 0.890064E-04 + non-local pseudopotentials : 0.244772E+01 0.489543E-01 + hartree potentials : 0.789118E-02 0.157824E-03 + ion-ion interaction : 0.183134E+01 0.366267E-01 + structure factors : 0.860105E-01 0.172021E-02 + phase factors : 0.619888E-04 0.123978E-05 + masking and packing : 0.244338E+00 0.488675E-02 + queue fft : 0.228394E+01 0.456788E-01 + queue fft (serial) : 0.123955E+01 0.247910E-01 + queue fft (message passing): 0.849740E+00 0.169948E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 192 -208.90703698 -6.1D-03 0.28943 0.10322 0.00025 0.00199 15923.7 + ok + + Forcing step in negative mode 1 eval=-4.6D+03 grad=-4.0D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-2.5D+00 grad=-2.6D-02 step= 1.0D-02 + Restricting overall step due to large component. alpha= 0.30 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99958257825449 48.00000000000000 4.1742174551018252E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.526 -0.352 0.845 > + a2=< -0.083 10.950 0.042 > + a3=< -1.284 0.011 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.031 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.590 b= 10.951 c= 10.042 + alpha= 89.664 beta= 89.976 gamma= 93.470 + omega= 723.3 + + density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62308552 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088849166E+03 -0.72185E-04 0.10184E-01 + 20 -0.2088850531E+03 -0.95837E-06 0.44290E-05 + 30 -0.2088850549E+03 -0.19365E-07 0.54444E-07 + 40 -0.2088850550E+03 -0.74009E-09 0.83712E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088850550E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2284852634E+02 ( 0.47601E+00/electron) + hartree energy : 0.4620480861E+02 ( 0.96260E+00/electron) + exc-corr energy : -0.5265848991E+02 ( -0.10971E+01/electron) + ion-ion energy : -0.2009699337E+03 ( -0.95700E+01/ion) + + kinetic (planewave) : 0.1486167642E+03 ( 0.30962E+01/electron) + V_local (planewave) : -0.1458584580E+03 ( -0.30387E+01/electron) + V_nl (planewave) : -0.4219746215E+01 ( -0.87911E-01/electron) + V_Coul (planewave) : 0.9240961721E+02 ( 0.19252E+01/electron) + V_xc. (planewave) : -0.6809965088E+02 ( -0.14187E+01/electron) + Virial Coefficient : -0.8462587551E+00 + + orbital energies: + 0.6181190E+00 ( 16.820eV) + 0.5979002E+00 ( 16.270eV) + 0.5798744E+00 ( 15.779eV) + 0.5688515E+00 ( 15.479eV) + 0.5593498E+00 ( 15.221eV) + 0.5361818E+00 ( 14.590eV) + 0.5287354E+00 ( 14.388eV) + 0.5248749E+00 ( 14.283eV) + 0.4993193E+00 ( 13.587eV) + 0.4914057E+00 ( 13.372eV) + 0.4780171E+00 ( 13.008eV) + 0.4599835E+00 ( 12.517eV) + 0.4546095E+00 ( 12.371eV) + 0.4391240E+00 ( 11.949eV) + 0.4295518E+00 ( 11.689eV) + 0.4198357E+00 ( 11.424eV) + 0.4127855E+00 ( 11.233eV) + 0.4034952E+00 ( 10.980eV) + 0.3866227E+00 ( 10.521eV) + 0.3630260E+00 ( 9.879eV) + 0.3607213E+00 ( 9.816eV) + 0.3394994E+00 ( 9.238eV) + 0.3308283E+00 ( 9.002eV) + 0.3196449E+00 ( 8.698eV) + 0.2995345E+00 ( 8.151eV) + 0.2994831E+00 ( 8.149eV) + 0.2846921E+00 ( 7.747eV) + 0.2800428E+00 ( 7.620eV) + 0.2549223E+00 ( 6.937eV) + 0.2299164E+00 ( 6.256eV) + 0.2085394E+00 ( 5.675eV) + 0.2031742E+00 ( 5.529eV) + 0.1910028E+00 ( 5.197eV) + 0.1760417E+00 ( 4.790eV) + 0.1605722E+00 ( 4.369eV) + 0.1395102E+00 ( 3.796eV) + -0.7165829E-01 ( -1.950eV) + -0.7480586E-01 ( -2.036eV) + -0.1274454E+00 ( -3.468eV) + -0.1484504E+00 ( -4.040eV) + -0.1488482E+00 ( -4.050eV) + -0.1736190E+00 ( -4.724eV) + -0.1776263E+00 ( -4.833eV) + -0.2458286E+00 ( -6.689eV) + -0.2497855E+00 ( -6.797eV) + -0.2804766E+00 ( -7.632eV) + -0.3012733E+00 ( -8.198eV) + -0.4057081E+00 ( -11.040eV) + + Total PSPW energy : -0.2088850550E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306161E+01 + main loop : 0.133644E+02 + epilogue : 0.368140E-01 + total : 0.164629E+02 + cputime/step: 0.155400E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.105158E+00 0.122277E-02 + dot products : 0.264396E+01 0.307437E-01 + geodesic : 0.245231E+01 0.285152E-01 + ffm_dgemm : 0.457051E+00 0.531454E-02 + fmf_dgemm : 0.190781E+01 0.221839E-01 + m_diagonalize : 0.447674E-01 0.520551E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303452E+00 0.352851E-02 + local pseudopotentials : 0.571012E-03 0.663968E-05 + non-local pseudopotentials : 0.349359E+01 0.406232E-01 + hartree potentials : 0.132132E-01 0.153641E-03 + ion-ion interaction : 0.117947E+01 0.137148E-01 + structure factors : 0.102640E+00 0.119349E-02 + phase factors : 0.698566E-04 0.812287E-06 + masking and packing : 0.397023E+00 0.461654E-02 + queue fft : 0.393220E+01 0.457232E-01 + queue fft (serial) : 0.213294E+01 0.248016E-01 + queue fft (message passing): 0.147585E+01 0.171610E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:56 2011 <<< + Line search: + step= 0.30 grad=-3.4D-02 hess= 3.5D-01 energy= -208.885055 mode=bracket + new step= 0.05 predicted energy= -208.907869 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.288 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.612 b= 10.954 c= 10.043 + alpha= 89.699 beta= 90.089 gamma= 92.892 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62465129 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088959884E+03 -0.51984E-04 0.72350E-02 + 20 -0.2088960870E+03 -0.73566E-06 0.31221E-05 + 30 -0.2088960885E+03 -0.15106E-07 0.41571E-07 + 40 -0.2088960885E+03 -0.91444E-09 0.60814E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:34:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088960885E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263410957E+02 ( 0.47154E+00/electron) + hartree energy : 0.4601393458E+02 ( 0.95862E+00/electron) + exc-corr energy : -0.5261384738E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009432257E+03 ( -0.95687E+01/ion) + + kinetic (planewave) : 0.1484192364E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455608761E+03 ( -0.30325E+01/electron) + V_nl (planewave) : -0.4211310350E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9202786916E+02 ( 0.19172E+01/electron) + V_xc. (planewave) : -0.6804080957E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474988141E+00 + + orbital energies: + 0.6148708E+00 ( 16.732eV) + 0.5951284E+00 ( 16.194eV) + 0.5784224E+00 ( 15.740eV) + 0.5674135E+00 ( 15.440eV) + 0.5568128E+00 ( 15.152eV) + 0.5360572E+00 ( 14.587eV) + 0.5254253E+00 ( 14.298eV) + 0.5214909E+00 ( 14.191eV) + 0.4958230E+00 ( 13.492eV) + 0.4881762E+00 ( 13.284eV) + 0.4730654E+00 ( 12.873eV) + 0.4573871E+00 ( 12.446eV) + 0.4537827E+00 ( 12.348eV) + 0.4348801E+00 ( 11.834eV) + 0.4291448E+00 ( 11.678eV) + 0.4163689E+00 ( 11.330eV) + 0.4111884E+00 ( 11.189eV) + 0.4001499E+00 ( 10.889eV) + 0.3843777E+00 ( 10.460eV) + 0.3597095E+00 ( 9.788eV) + 0.3575260E+00 ( 9.729eV) + 0.3379828E+00 ( 9.197eV) + 0.3283422E+00 ( 8.935eV) + 0.3168075E+00 ( 8.621eV) + 0.2980258E+00 ( 8.110eV) + 0.2976172E+00 ( 8.099eV) + 0.2834023E+00 ( 7.712eV) + 0.2785486E+00 ( 7.580eV) + 0.2531056E+00 ( 6.887eV) + 0.2276015E+00 ( 6.193eV) + 0.2060486E+00 ( 5.607eV) + 0.2022407E+00 ( 5.503eV) + 0.1888183E+00 ( 5.138eV) + 0.1734738E+00 ( 4.720eV) + 0.1589065E+00 ( 4.324eV) + 0.1366237E+00 ( 3.718eV) + -0.7311605E-01 ( -1.990eV) + -0.7723928E-01 ( -2.102eV) + -0.1291995E+00 ( -3.516eV) + -0.1510198E+00 ( -4.109eV) + -0.1515815E+00 ( -4.125eV) + -0.1756687E+00 ( -4.780eV) + -0.1811189E+00 ( -4.929eV) + -0.2467917E+00 ( -6.716eV) + -0.2512737E+00 ( -6.838eV) + -0.2812018E+00 ( -7.652eV) + -0.3030775E+00 ( -8.247eV) + -0.4064027E+00 ( -11.059eV) + + Total PSPW energy : -0.2088960885E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304400E+01 + main loop : 0.136376E+02 + epilogue : 0.370150E-01 + total : 0.167186E+02 + cputime/step: 0.160442E+00 ( 85 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.104409E+00 0.122834E-02 + dot products : 0.278194E+01 0.327287E-01 + geodesic : 0.258938E+01 0.304633E-01 + ffm_dgemm : 0.450522E+00 0.530026E-02 + fmf_dgemm : 0.196873E+01 0.231615E-01 + m_diagonalize : 0.434644E-01 0.511346E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.299488E+00 0.352339E-02 + local pseudopotentials : 0.608921E-03 0.716378E-05 + non-local pseudopotentials : 0.360070E+01 0.423611E-01 + hartree potentials : 0.138991E-01 0.163519E-03 + ion-ion interaction : 0.117956E+01 0.138771E-01 + structure factors : 0.103097E+00 0.121291E-02 + phase factors : 0.619888E-04 0.729280E-06 + masking and packing : 0.394105E+00 0.463653E-02 + queue fft : 0.391221E+01 0.460260E-01 + queue fft (serial) : 0.209887E+01 0.246926E-01 + queue fft (message passing): 0.148629E+01 0.174858E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:34:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:34:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995854083069 48.00000000000000 4.1459169310087418E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.809 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488253 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:34:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088931254E+03 -0.96688E-06 0.14593E-03 + 20 -0.2088931273E+03 -0.13808E-07 0.56324E-07 + 30 -0.2088931273E+03 -0.83308E-09 0.59989E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:34:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088931273E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260376412E+02 ( 0.47091E+00/electron) + hartree energy : 0.4598309644E+02 ( 0.95798E+00/electron) + exc-corr energy : -0.5260654504E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009384231E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483774819E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455077465E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4200991031E+01 ( -0.87521E-01/electron) + V_Coul (planewave) : 0.9196619287E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803117321E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476604143E+00 + + orbital energies: + 0.6144043E+00 ( 16.719eV) + 0.5947708E+00 ( 16.185eV) + 0.5782163E+00 ( 15.734eV) + 0.5674650E+00 ( 15.442eV) + 0.5564723E+00 ( 15.143eV) + 0.5360556E+00 ( 14.587eV) + 0.5249744E+00 ( 14.285eV) + 0.5210276E+00 ( 14.178eV) + 0.4953385E+00 ( 13.479eV) + 0.4877076E+00 ( 13.271eV) + 0.4724232E+00 ( 12.855eV) + 0.4570414E+00 ( 12.437eV) + 0.4536340E+00 ( 12.344eV) + 0.4342867E+00 ( 11.818eV) + 0.4290486E+00 ( 11.675eV) + 0.4158492E+00 ( 11.316eV) + 0.4109562E+00 ( 11.183eV) + 0.3996554E+00 ( 10.875eV) + 0.3840847E+00 ( 10.452eV) + 0.3592684E+00 ( 9.776eV) + 0.3570717E+00 ( 9.716eV) + 0.3377686E+00 ( 9.191eV) + 0.3279884E+00 ( 8.925eV) + 0.3163935E+00 ( 8.610eV) + 0.2978468E+00 ( 8.105eV) + 0.2974080E+00 ( 8.093eV) + 0.2832279E+00 ( 7.707eV) + 0.2783503E+00 ( 7.574eV) + 0.2528408E+00 ( 6.880eV) + 0.2272645E+00 ( 6.184eV) + 0.2057984E+00 ( 5.600eV) + 0.2021381E+00 ( 5.501eV) + 0.1885035E+00 ( 5.129eV) + 0.1731241E+00 ( 4.711eV) + 0.1586689E+00 ( 4.318eV) + 0.1361982E+00 ( 3.706eV) + -0.7337943E-01 ( -1.997eV) + -0.7762644E-01 ( -2.112eV) + -0.1294961E+00 ( -3.524eV) + -0.1513892E+00 ( -4.120eV) + -0.1520793E+00 ( -4.138eV) + -0.1760072E+00 ( -4.789eV) + -0.1816586E+00 ( -4.943eV) + -0.2469897E+00 ( -6.721eV) + -0.2515172E+00 ( -6.844eV) + -0.2813317E+00 ( -7.655eV) + -0.3033786E+00 ( -8.255eV) + -0.4065363E+00 ( -11.063eV) + + Total PSPW energy : -0.2088931273E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305855E+01 + main loop : 0.973397E+01 + epilogue : 0.358901E-01 + total : 0.128284E+02 + cputime/step: 0.159573E+00 ( 61 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.747805E-01 0.122591E-02 + dot products : 0.197975E+01 0.324549E-01 + geodesic : 0.169803E+01 0.278365E-01 + ffm_dgemm : 0.326918E+00 0.535931E-02 + fmf_dgemm : 0.136204E+01 0.223285E-01 + m_diagonalize : 0.323956E-01 0.531075E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214754E+00 0.352056E-02 + local pseudopotentials : 0.564098E-03 0.924751E-05 + non-local pseudopotentials : 0.260375E+01 0.426845E-01 + hartree potentials : 0.950336E-02 0.155793E-03 + ion-ion interaction : 0.884639E+00 0.145023E-01 + structure factors : 0.777266E-01 0.127421E-02 + phase factors : 0.612736E-04 0.100448E-05 + masking and packing : 0.278400E+00 0.456394E-02 + queue fft : 0.282978E+01 0.463899E-01 + queue fft (serial) : 0.151498E+01 0.248358E-01 + queue fft (message passing): 0.107675E+01 0.176516E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:34:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:34:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995886594982 48.00000000000001 4.1134050178470716E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.116 gamma= 92.754 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503765 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:34:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089007419E+03 -0.13334E-05 0.97093E-04 + 20 -0.2089007444E+03 -0.17040E-07 0.72308E-07 + 30 -0.2089007444E+03 -0.98353E-09 0.93757E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:34:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007444E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258135625E+02 ( 0.47044E+00/electron) + hartree energy : 0.4597070247E+02 ( 0.95772E+00/electron) + exc-corr energy : -0.5260363351E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009350861E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483760069E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454987178E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4210016285E+01 ( -0.87709E-01/electron) + V_Coul (planewave) : 0.9194140493E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6802732146E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478099207E+00 + + orbital energies: + 0.6142561E+00 ( 16.715eV) + 0.5944353E+00 ( 16.176eV) + 0.5784139E+00 ( 15.740eV) + 0.5673402E+00 ( 15.438eV) + 0.5561405E+00 ( 15.133eV) + 0.5352740E+00 ( 14.566eV) + 0.5244665E+00 ( 14.272eV) + 0.5205363E+00 ( 14.165eV) + 0.4952114E+00 ( 13.475eV) + 0.4876516E+00 ( 13.270eV) + 0.4719002E+00 ( 12.841eV) + 0.4566999E+00 ( 12.428eV) + 0.4536083E+00 ( 12.343eV) + 0.4339004E+00 ( 11.807eV) + 0.4291180E+00 ( 11.677eV) + 0.4154201E+00 ( 11.304eV) + 0.4106985E+00 ( 11.176eV) + 0.3993827E+00 ( 10.868eV) + 0.3838647E+00 ( 10.446eV) + 0.3589179E+00 ( 9.767eV) + 0.3566871E+00 ( 9.706eV) + 0.3374536E+00 ( 9.183eV) + 0.3277539E+00 ( 8.919eV) + 0.3159681E+00 ( 8.598eV) + 0.2974108E+00 ( 8.093eV) + 0.2973004E+00 ( 8.090eV) + 0.2830168E+00 ( 7.701eV) + 0.2783010E+00 ( 7.573eV) + 0.2527902E+00 ( 6.879eV) + 0.2271705E+00 ( 6.182eV) + 0.2056585E+00 ( 5.596eV) + 0.2019243E+00 ( 5.495eV) + 0.1881854E+00 ( 5.121eV) + 0.1727181E+00 ( 4.700eV) + 0.1583585E+00 ( 4.309eV) + 0.1358027E+00 ( 3.695eV) + -0.7346344E-01 ( -1.999eV) + -0.7776038E-01 ( -2.116eV) + -0.1296048E+00 ( -3.527eV) + -0.1515442E+00 ( -4.124eV) + -0.1523045E+00 ( -4.144eV) + -0.1761872E+00 ( -4.794eV) + -0.1819676E+00 ( -4.952eV) + -0.2470686E+00 ( -6.723eV) + -0.2516373E+00 ( -6.847eV) + -0.2813601E+00 ( -7.656eV) + -0.3035427E+00 ( -8.260eV) + -0.4066174E+00 ( -11.065eV) + + Total PSPW energy : -0.2089007444E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306188E+01 + main loop : 0.996513E+01 + epilogue : 0.374470E-01 + total : 0.130645E+02 + cputime/step: 0.155705E+00 ( 64 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.785952E-01 0.122805E-02 + dot products : 0.202400E+01 0.316250E-01 + geodesic : 0.171355E+01 0.267743E-01 + ffm_dgemm : 0.328990E+00 0.514046E-02 + fmf_dgemm : 0.138557E+01 0.216495E-01 + m_diagonalize : 0.320504E-01 0.500787E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225683E+00 0.352630E-02 + local pseudopotentials : 0.596046E-03 0.931323E-05 + non-local pseudopotentials : 0.266711E+01 0.416736E-01 + hartree potentials : 0.989532E-02 0.154614E-03 + ion-ion interaction : 0.884980E+00 0.138278E-01 + structure factors : 0.787196E-01 0.122999E-02 + phase factors : 0.741482E-04 0.115857E-05 + masking and packing : 0.287589E+00 0.449357E-02 + queue fft : 0.293136E+01 0.458024E-01 + queue fft (serial) : 0.157746E+01 0.246478E-01 + queue fft (message passing): 0.110620E+01 0.172844E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:34:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:34:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986832285089 48.00000000000001 1.3167714911332951E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.809 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488253 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:34:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088931308E+03 -0.12643E-05 0.91263E-04 + 20 -0.2088931332E+03 -0.15887E-07 0.67941E-07 + 30 -0.2088931332E+03 -0.61499E-09 0.92620E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:34:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088931332E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260379696E+02 ( 0.47091E+00/electron) + hartree energy : 0.4598245499E+02 ( 0.95797E+00/electron) + exc-corr energy : -0.5260653348E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009390993E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483774175E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455063874E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4200985526E+01 ( -0.87521E-01/electron) + V_Coul (planewave) : 0.9196490999E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803115761E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476601269E+00 + + orbital energies: + 0.6144053E+00 ( 16.719eV) + 0.5947714E+00 ( 16.185eV) + 0.5782097E+00 ( 15.734eV) + 0.5674669E+00 ( 15.442eV) + 0.5564740E+00 ( 15.143eV) + 0.5360587E+00 ( 14.587eV) + 0.5249699E+00 ( 14.285eV) + 0.5210338E+00 ( 14.178eV) + 0.4953365E+00 ( 13.479eV) + 0.4877126E+00 ( 13.271eV) + 0.4724198E+00 ( 12.855eV) + 0.4570435E+00 ( 12.437eV) + 0.4536292E+00 ( 12.344eV) + 0.4342914E+00 ( 11.818eV) + 0.4290519E+00 ( 11.675eV) + 0.4158475E+00 ( 11.316eV) + 0.4109561E+00 ( 11.183eV) + 0.3996544E+00 ( 10.875eV) + 0.3840882E+00 ( 10.452eV) + 0.3592606E+00 ( 9.776eV) + 0.3570690E+00 ( 9.716eV) + 0.3377726E+00 ( 9.191eV) + 0.3279951E+00 ( 8.925eV) + 0.3163928E+00 ( 8.610eV) + 0.2978432E+00 ( 8.105eV) + 0.2974032E+00 ( 8.093eV) + 0.2832348E+00 ( 7.707eV) + 0.2783552E+00 ( 7.574eV) + 0.2528375E+00 ( 6.880eV) + 0.2272662E+00 ( 6.184eV) + 0.2057912E+00 ( 5.600eV) + 0.2021372E+00 ( 5.500eV) + 0.1884991E+00 ( 5.129eV) + 0.1731326E+00 ( 4.711eV) + 0.1586722E+00 ( 4.318eV) + 0.1361890E+00 ( 3.706eV) + -0.7338205E-01 ( -1.997eV) + -0.7762639E-01 ( -2.112eV) + -0.1294865E+00 ( -3.524eV) + -0.1513893E+00 ( -4.120eV) + -0.1520762E+00 ( -4.138eV) + -0.1759981E+00 ( -4.789eV) + -0.1816619E+00 ( -4.943eV) + -0.2469912E+00 ( -6.721eV) + -0.2515178E+00 ( -6.844eV) + -0.2813333E+00 ( -7.656eV) + -0.3033787E+00 ( -8.255eV) + -0.4065326E+00 ( -11.062eV) + + Total PSPW energy : -0.2088931332E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305895E+01 + main loop : 0.102459E+02 + epilogue : 0.364320E-01 + total : 0.133413E+02 + cputime/step: 0.157629E+00 ( 65 evalulations, 28 linesearches) + + +Time spent doing total step + FFTs : 0.799429E-01 0.122989E-02 + dot products : 0.208717E+01 0.321103E-01 + geodesic : 0.177814E+01 0.273560E-01 + ffm_dgemm : 0.341657E+00 0.525627E-02 + fmf_dgemm : 0.142746E+01 0.219610E-01 + m_diagonalize : 0.335460E-01 0.516092E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.229106E+00 0.352471E-02 + local pseudopotentials : 0.571966E-03 0.879948E-05 + non-local pseudopotentials : 0.274896E+01 0.422917E-01 + hartree potentials : 0.103171E-01 0.158724E-03 + ion-ion interaction : 0.885017E+00 0.136156E-01 + structure factors : 0.804572E-01 0.123780E-02 + phase factors : 0.629425E-04 0.968346E-06 + masking and packing : 0.298260E+00 0.458862E-02 + queue fft : 0.301105E+01 0.463239E-01 + queue fft (serial) : 0.161348E+01 0.248228E-01 + queue fft (message passing): 0.114447E+01 0.176072E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:34:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:34:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.809 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62488253 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:34:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088931448E+03 -0.35758E-08 0.10278E-05 + 20 -0.2088931448E+03 -0.97802E-09 0.98854E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:34:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088931448E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260388994E+02 ( 0.47091E+00/electron) + hartree energy : 0.4598120174E+02 ( 0.95794E+00/electron) + exc-corr energy : -0.5260651318E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009404506E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483773154E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455037092E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4200988966E+01 ( -0.87521E-01/electron) + V_Coul (planewave) : 0.9196240349E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803113077E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476593954E+00 + + orbital energies: + 0.6144075E+00 ( 16.719eV) + 0.5947726E+00 ( 16.185eV) + 0.5781963E+00 ( 15.734eV) + 0.5674708E+00 ( 15.442eV) + 0.5564776E+00 ( 15.143eV) + 0.5360654E+00 ( 14.587eV) + 0.5249616E+00 ( 14.285eV) + 0.5210465E+00 ( 14.179eV) + 0.4953327E+00 ( 13.479eV) + 0.4877222E+00 ( 13.272eV) + 0.4724135E+00 ( 12.855eV) + 0.4570478E+00 ( 12.437eV) + 0.4536198E+00 ( 12.344eV) + 0.4343012E+00 ( 11.818eV) + 0.4290591E+00 ( 11.675eV) + 0.4158447E+00 ( 11.316eV) + 0.4109565E+00 ( 11.183eV) + 0.3996525E+00 ( 10.875eV) + 0.3840953E+00 ( 10.452eV) + 0.3592453E+00 ( 9.776eV) + 0.3570637E+00 ( 9.716eV) + 0.3377805E+00 ( 9.192eV) + 0.3280085E+00 ( 8.926eV) + 0.3163914E+00 ( 8.610eV) + 0.2978369E+00 ( 8.105eV) + 0.2973938E+00 ( 8.093eV) + 0.2832490E+00 ( 7.708eV) + 0.2783657E+00 ( 7.575eV) + 0.2528312E+00 ( 6.880eV) + 0.2272698E+00 ( 6.184eV) + 0.2057773E+00 ( 5.600eV) + 0.2021361E+00 ( 5.500eV) + 0.1884907E+00 ( 5.129eV) + 0.1731500E+00 ( 4.712eV) + 0.1586790E+00 ( 4.318eV) + 0.1361710E+00 ( 3.705eV) + -0.7338721E-01 ( -1.997eV) + -0.7762608E-01 ( -2.112eV) + -0.1294670E+00 ( -3.523eV) + -0.1513893E+00 ( -4.120eV) + -0.1520694E+00 ( -4.138eV) + -0.1759797E+00 ( -4.789eV) + -0.1816679E+00 ( -4.943eV) + -0.2469942E+00 ( -6.721eV) + -0.2515186E+00 ( -6.844eV) + -0.2813354E+00 ( -7.656eV) + -0.3033785E+00 ( -8.255eV) + -0.4065249E+00 ( -11.062eV) + + Total PSPW energy : -0.2088931448E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223670E+00 + main loop : 0.496424E+01 + epilogue : 0.365820E-01 + total : 0.522449E+01 + cputime/step: 0.165475E+00 ( 30 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.380113E-01 0.126704E-02 + dot products : 0.964072E+00 0.321357E-01 + geodesic : 0.815408E+00 0.271803E-01 + ffm_dgemm : 0.159916E+00 0.533053E-02 + fmf_dgemm : 0.646153E+00 0.215384E-01 + m_diagonalize : 0.157061E-01 0.523535E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.105641E+00 0.352135E-02 + local pseudopotentials : 0.572920E-03 0.190973E-04 + non-local pseudopotentials : 0.129316E+01 0.431054E-01 + hartree potentials : 0.461578E-02 0.153859E-03 + ion-ion interaction : 0.589959E+00 0.196653E-01 + structure factors : 0.447087E-01 0.149029E-02 + phase factors : 0.610352E-04 0.203451E-05 + masking and packing : 0.141163E+00 0.470543E-02 + queue fft : 0.137614E+01 0.458713E-01 + queue fft (serial) : 0.743066E+00 0.247689E-01 + queue fft (message passing): 0.518390E+00 0.172797E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:34:57 2011 <<< +warning: line search wanted E= -208.907869 found E= -208.896088 Giving up search, set alpha= 0.01 + + -------- + Step 193 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06243101 5.24286363 3.33585570 + 2 Si 14.0000 4.11452676 5.44020474 7.50532594 + 3 Si 14.0000 1.09451043 9.73199245 4.37900929 + 4 Si 14.0000 4.08244735 0.95107592 6.46217235 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79825805 7.61369886 8.96549754 + 7 Mg 12.0000 4.37869973 3.06936951 1.87568409 + 8 O 8.0000 1.00223093 8.18746687 1.87132078 + 9 O 8.0000 4.17472685 2.49560150 8.96986086 + 10 O 8.0000 3.57148342 6.66120720 4.34324006 + 11 O 8.0000 1.60547436 4.02186117 6.49794158 + 12 O 8.0000 1.60399436 4.40076678 0.47362051 + 13 O 8.0000 3.57296341 6.28230159 10.36756113 + 14 O 8.0000 1.71953836 1.35459651 2.72470528 + 15 O 8.0000 3.45741942 9.32847186 8.11647636 + 16 O 8.0000 4.50883897 10.30040597 3.95766889 + 17 O 8.0000 0.66811881 0.38266240 6.88351274 + 18 O 8.0000 -0.01907242 7.30322024 5.85404609 + 19 O 8.0000 5.19603019 3.37984812 4.98713555 + 20 H 1.0000 4.44059882 7.11483943 2.63714992 + 21 H 1.0000 0.73635896 3.56822894 8.20403172 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.277 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.108 gamma= 92.795 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:34:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.108 gamma= 92.795 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492124 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:35:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088995606E+03 -0.23326E-06 0.12714E-04 + 20 -0.2088995610E+03 -0.28638E-08 0.10907E-07 + 30 -0.2088995610E+03 -0.95092E-09 0.72646E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:35:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088995610E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259796808E+02 ( 0.47079E+00/electron) + hartree energy : 0.4598463854E+02 ( 0.95801E+00/electron) + exc-corr energy : -0.5260676536E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009375990E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483903642E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455184851E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211714287E+01 ( -0.87744E-01/electron) + V_Coul (planewave) : 0.9196927708E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803147379E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477126989E+00 + + orbital energies: + 0.6144127E+00 ( 16.719eV) + 0.5947132E+00 ( 16.183eV) + 0.5782761E+00 ( 15.736eV) + 0.5672910E+00 ( 15.437eV) + 0.5564363E+00 ( 15.142eV) + 0.5358426E+00 ( 14.581eV) + 0.5247773E+00 ( 14.280eV) + 0.5208621E+00 ( 14.173eV) + 0.4953043E+00 ( 13.478eV) + 0.4876774E+00 ( 13.270eV) + 0.4720843E+00 ( 12.846eV) + 0.4568601E+00 ( 12.432eV) + 0.4536181E+00 ( 12.344eV) + 0.4341662E+00 ( 11.814eV) + 0.4290412E+00 ( 11.675eV) + 0.4157840E+00 ( 11.314eV) + 0.4109319E+00 ( 11.182eV) + 0.3995357E+00 ( 10.872eV) + 0.3840319E+00 ( 10.450eV) + 0.3591674E+00 ( 9.774eV) + 0.3569538E+00 ( 9.713eV) + 0.3376259E+00 ( 9.187eV) + 0.3278686E+00 ( 8.922eV) + 0.3163076E+00 ( 8.607eV) + 0.2977638E+00 ( 8.103eV) + 0.2973801E+00 ( 8.092eV) + 0.2832199E+00 ( 7.707eV) + 0.2783395E+00 ( 7.574eV) + 0.2528575E+00 ( 6.881eV) + 0.2271819E+00 ( 6.182eV) + 0.2057636E+00 ( 5.599eV) + 0.2020733E+00 ( 5.499eV) + 0.1884452E+00 ( 5.128eV) + 0.1729491E+00 ( 4.706eV) + 0.1586288E+00 ( 4.317eV) + 0.1361181E+00 ( 3.704eV) + -0.7334237E-01 ( -1.996eV) + -0.7759977E-01 ( -2.112eV) + -0.1294908E+00 ( -3.524eV) + -0.1513770E+00 ( -4.119eV) + -0.1520780E+00 ( -4.138eV) + -0.1760137E+00 ( -4.790eV) + -0.1817002E+00 ( -4.944eV) + -0.2469726E+00 ( -6.721eV) + -0.2515203E+00 ( -6.844eV) + -0.2813005E+00 ( -7.655eV) + -0.3033842E+00 ( -8.256eV) + -0.4065271E+00 ( -11.062eV) + + Total PSPW energy : -0.2088995610E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00047 -0.00515 0.00998 ) + 2 Si ( -0.00047 0.00515 -0.00998 ) + 3 Si ( 0.00361 0.00643 -0.00589 ) + 4 Si ( -0.00361 -0.00643 0.00589 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01099 0.00280 -0.00065 ) + 7 Mg ( 0.01099 -0.00280 0.00065 ) + 8 O ( 0.01066 -0.00098 0.00788 ) + 9 O ( -0.01066 0.00098 -0.00788 ) + 10 O ( 0.01511 0.00288 -0.00237 ) + 11 O ( -0.01511 -0.00288 0.00237 ) + 12 O ( 0.01036 -0.01560 -0.01188 ) + 13 O ( -0.01036 0.01560 0.01188 ) + 14 O ( 0.00287 -0.00298 0.02034 ) + 15 O ( -0.00287 0.00298 -0.02034 ) + 16 O ( -0.04184 -0.02041 0.02436 ) + 17 O ( 0.04184 0.02041 -0.02436 ) + 18 O ( 0.01149 0.00549 -0.01744 ) + 19 O ( -0.01149 -0.00549 0.01744 ) + 20 H ( 0.00321 0.01055 -0.00455 ) + 21 H ( -0.00321 -0.01055 0.00455 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100550E+00 + |F|/nion = 0.478807E-02 + max|Fatom|= 0.525380E-01 ( 2.702eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04751 0.03237 -0.03229 ) + ( 0.04730 0.02055 -0.02532 ) + ( -0.02775 -0.02005 0.07711 ) + =================================================== + |S| = 0.12152E+00 + pressure = 0.484E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04157 + dE/db = 0.02023 + dE/dc = 0.08062 + dE/dalpha = 0.26414 + dE/dbeta = 0.22361 + dE/dgamma = -0.32480 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304474E+01 + main loop : 0.131210E+02 + epilogue : 0.367329E-01 + total : 0.162024E+02 + cputime/step: 0.242981E+00 ( 54 evalulations, 23 linesearches) + + +Time spent doing total step + FFTs : 0.929213E-01 0.172076E-02 + dot products : 0.189432E+01 0.350800E-01 + geodesic : 0.153472E+01 0.284207E-01 + ffm_dgemm : 0.281008E+00 0.520385E-02 + fmf_dgemm : 0.115622E+01 0.214115E-01 + m_diagonalize : 0.271988E-01 0.503681E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190752E+00 0.353244E-02 + local pseudopotentials : 0.446033E-02 0.825988E-04 + non-local pseudopotentials : 0.250284E+01 0.463488E-01 + hartree potentials : 0.810003E-02 0.150001E-03 + ion-ion interaction : 0.183008E+01 0.338904E-01 + structure factors : 0.862222E-01 0.159671E-02 + phase factors : 0.669956E-04 0.124066E-05 + masking and packing : 0.265346E+00 0.491382E-02 + queue fft : 0.245712E+01 0.455022E-01 + queue fft (serial) : 0.133684E+01 0.247564E-01 + queue fft (message passing): 0.917938E+00 0.169989E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:35:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 193 -208.89956105 7.5D-03 0.29681 0.10635 0.00020 0.00154 16017.6 + ok ok + + Forcing step in negative mode 1 eval=-8.9D+03 grad= 2.3D-01 step=-9.0D-03 + Taking step in negative mode 2 eval=-2.8D+00 grad=-2.6D-02 step= 9.3D-03 + Restricting large step in mode 3 eval= 1.5D-01 step=-3.4D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:35:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975402083162 47.99999999999999 2.4597916838331457E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.541 -0.316 0.843 > + a2=< -0.082 10.953 0.041 > + a3=< -1.289 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.602 b= 10.953 c= 10.042 + alpha= 89.684 beta= 90.039 gamma= 93.143 + omega= 725.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62396761 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:35:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088902392E+03 -0.22300E-04 0.29371E-02 + 20 -0.2088902814E+03 -0.31415E-06 0.13943E-05 + 30 -0.2088902820E+03 -0.71789E-08 0.20347E-07 + 40 -0.2088902820E+03 -0.97263E-09 0.23000E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:35:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088902820E+03 ( -0.99472E+01/ion) + total orbital energy: 0.2272786908E+02 ( 0.47350E+00/electron) + hartree energy : 0.4608537198E+02 ( 0.96011E+00/electron) + exc-corr energy : -0.5263202187E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009654793E+03 ( -0.95698E+01/ion) + + kinetic (planewave) : 0.1484942613E+03 ( 0.30936E+01/electron) + V_local (planewave) : -0.1456608121E+03 ( -0.30346E+01/electron) + V_nl (planewave) : -0.4211602013E+01 ( -0.87742E-01/electron) + V_Coul (planewave) : 0.9217074396E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6806472209E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8469444618E+00 + + orbital energies: + 0.6161425E+00 ( 16.766eV) + 0.5970748E+00 ( 16.247eV) + 0.5788597E+00 ( 15.752eV) + 0.5679163E+00 ( 15.454eV) + 0.5580555E+00 ( 15.186eV) + 0.5358030E+00 ( 14.580eV) + 0.5269146E+00 ( 14.338eV) + 0.5227259E+00 ( 14.224eV) + 0.4974201E+00 ( 13.536eV) + 0.4896062E+00 ( 13.323eV) + 0.4751720E+00 ( 12.930eV) + 0.4588067E+00 ( 12.485eV) + 0.4540919E+00 ( 12.357eV) + 0.4367711E+00 ( 11.885eV) + 0.4292899E+00 ( 11.682eV) + 0.4179905E+00 ( 11.374eV) + 0.4118848E+00 ( 11.208eV) + 0.4015503E+00 ( 10.927eV) + 0.3853961E+00 ( 10.487eV) + 0.3609324E+00 ( 9.822eV) + 0.3593152E+00 ( 9.778eV) + 0.3385186E+00 ( 9.212eV) + 0.3296638E+00 ( 8.971eV) + 0.3180945E+00 ( 8.656eV) + 0.2985406E+00 ( 8.124eV) + 0.2985210E+00 ( 8.123eV) + 0.2838570E+00 ( 7.724eV) + 0.2789738E+00 ( 7.591eV) + 0.2538759E+00 ( 6.908eV) + 0.2286262E+00 ( 6.221eV) + 0.2071719E+00 ( 5.637eV) + 0.2026427E+00 ( 5.514eV) + 0.1897427E+00 ( 5.163eV) + 0.1743873E+00 ( 4.745eV) + 0.1597975E+00 ( 4.348eV) + 0.1378065E+00 ( 3.750eV) + -0.7245972E-01 ( -1.972eV) + -0.7631907E-01 ( -2.077eV) + -0.1282431E+00 ( -3.490eV) + -0.1499699E+00 ( -4.081eV) + -0.1501731E+00 ( -4.086eV) + -0.1747043E+00 ( -4.754eV) + -0.1797276E+00 ( -4.891eV) + -0.2464015E+00 ( -6.705eV) + -0.2507651E+00 ( -6.824eV) + -0.2807494E+00 ( -7.640eV) + -0.3024808E+00 ( -8.231eV) + -0.4060113E+00 ( -11.048eV) + + Total PSPW energy : -0.2088902820E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305887E+01 + main loop : 0.126616E+02 + epilogue : 0.372310E-01 + total : 0.157577E+02 + cputime/step: 0.160273E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.972245E-01 0.123069E-02 + dot products : 0.250473E+01 0.317055E-01 + geodesic : 0.224555E+01 0.284247E-01 + ffm_dgemm : 0.424492E+00 0.537331E-02 + fmf_dgemm : 0.184219E+01 0.233188E-01 + m_diagonalize : 0.413058E-01 0.522858E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278137E+00 0.352072E-02 + local pseudopotentials : 0.588894E-03 0.745435E-05 + non-local pseudopotentials : 0.340382E+01 0.430864E-01 + hartree potentials : 0.124605E-01 0.157727E-03 + ion-ion interaction : 0.117980E+01 0.149342E-01 + structure factors : 0.100798E+00 0.127593E-02 + phase factors : 0.758171E-04 0.959710E-06 + masking and packing : 0.360399E+00 0.456202E-02 + queue fft : 0.364337E+01 0.461186E-01 + queue fft (serial) : 0.195784E+01 0.247828E-01 + queue fft (message passing): 0.137802E+01 0.174433E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:35:29 2011 <<< + Line search: + step= 0.13 grad=-4.3D-02 hess= 8.7D-01 energy= -208.890282 mode=bracket + new step= 0.02 predicted energy= -208.900096 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:35:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.284 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.613 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.094 gamma= 92.861 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62473841 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:35:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088956489E+03 -0.14637E-04 0.19481E-02 + 20 -0.2088956767E+03 -0.21339E-06 0.88937E-06 + 30 -0.2088956771E+03 -0.48761E-08 0.13598E-07 + 40 -0.2088956771E+03 -0.58124E-09 0.15527E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:35:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088956771E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262292773E+02 ( 0.47131E+00/electron) + hartree energy : 0.4600146739E+02 ( 0.95836E+00/electron) + exc-corr energy : -0.5261112508E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009432251E+03 ( -0.95687E+01/ion) + + kinetic (planewave) : 0.1484050885E+03 ( 0.30918E+01/electron) + V_local (planewave) : -0.1455388481E+03 ( -0.30321E+01/electron) + V_nl (planewave) : -0.4209034776E+01 ( -0.87688E-01/electron) + V_Coul (planewave) : 0.9200293479E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6803721275E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475596224E+00 + + orbital energies: + 0.6146886E+00 ( 16.727eV) + 0.5951176E+00 ( 16.194eV) + 0.5783085E+00 ( 15.737eV) + 0.5673462E+00 ( 15.438eV) + 0.5567004E+00 ( 15.149eV) + 0.5359982E+00 ( 14.585eV) + 0.5252805E+00 ( 14.294eV) + 0.5212865E+00 ( 14.185eV) + 0.4956609E+00 ( 13.488eV) + 0.4880108E+00 ( 13.280eV) + 0.4728270E+00 ( 12.866eV) + 0.4573201E+00 ( 12.444eV) + 0.4537217E+00 ( 12.346eV) + 0.4346333E+00 ( 11.827eV) + 0.4291038E+00 ( 11.677eV) + 0.4162016E+00 ( 11.326eV) + 0.4110944E+00 ( 11.187eV) + 0.3999853E+00 ( 10.884eV) + 0.3842750E+00 ( 10.457eV) + 0.3595238E+00 ( 9.783eV) + 0.3574093E+00 ( 9.726eV) + 0.3378788E+00 ( 9.194eV) + 0.3282342E+00 ( 8.932eV) + 0.3166604E+00 ( 8.617eV) + 0.2979426E+00 ( 8.107eV) + 0.2975468E+00 ( 8.097eV) + 0.2833188E+00 ( 7.710eV) + 0.2784198E+00 ( 7.576eV) + 0.2530008E+00 ( 6.885eV) + 0.2274671E+00 ( 6.190eV) + 0.2059357E+00 ( 5.604eV) + 0.2021988E+00 ( 5.502eV) + 0.1886998E+00 ( 5.135eV) + 0.1733086E+00 ( 4.716eV) + 0.1588549E+00 ( 4.323eV) + 0.1364483E+00 ( 3.713eV) + -0.7318712E-01 ( -1.992eV) + -0.7739338E-01 ( -2.106eV) + -0.1292561E+00 ( -3.517eV) + -0.1511250E+00 ( -4.112eV) + -0.1517477E+00 ( -4.129eV) + -0.1757747E+00 ( -4.783eV) + -0.1813428E+00 ( -4.935eV) + -0.2468505E+00 ( -6.717eV) + -0.2513794E+00 ( -6.840eV) + -0.2812264E+00 ( -7.653eV) + -0.3032256E+00 ( -8.251eV) + -0.4064361E+00 ( -11.060eV) + + Total PSPW energy : -0.2088956771E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304562E+01 + main loop : 0.128415E+02 + epilogue : 0.377190E-01 + total : 0.159248E+02 + cputime/step: 0.162550E+00 ( 79 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.966997E-01 0.122405E-02 + dot products : 0.262106E+01 0.331780E-01 + geodesic : 0.244679E+01 0.309720E-01 + ffm_dgemm : 0.426190E+00 0.539481E-02 + fmf_dgemm : 0.184639E+01 0.233720E-01 + m_diagonalize : 0.412698E-01 0.522402E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278486E+00 0.352514E-02 + local pseudopotentials : 0.602961E-03 0.763241E-05 + non-local pseudopotentials : 0.337985E+01 0.427829E-01 + hartree potentials : 0.126417E-01 0.160021E-03 + ion-ion interaction : 0.117996E+01 0.149362E-01 + structure factors : 0.997052E-01 0.126209E-02 + phase factors : 0.650883E-04 0.823902E-06 + masking and packing : 0.363334E+00 0.459917E-02 + queue fft : 0.363621E+01 0.460280E-01 + queue fft (serial) : 0.195198E+01 0.247087E-01 + queue fft (message passing): 0.137907E+01 0.174566E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:35:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:35:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995862573062 48.00000000000000 4.1374269379446105E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.279 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.703 beta= 90.104 gamma= 92.812 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62487543 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:35:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088931790E+03 -0.41299E-06 0.58457E-04 + 20 -0.2088931798E+03 -0.62918E-08 0.24216E-07 + 30 -0.2088931798E+03 -0.88011E-09 0.23867E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:35:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088931798E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260477282E+02 ( 0.47093E+00/electron) + hartree energy : 0.4598361731E+02 ( 0.95799E+00/electron) + exc-corr energy : -0.5260672951E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009390208E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483784168E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455082460E+03 ( -0.30314E+01/electron) + V_nl (planewave) : -0.4201217614E+01 ( -0.87525E-01/electron) + V_Coul (planewave) : 0.9196723462E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803141499E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476545761E+00 + + orbital energies: + 0.6144135E+00 ( 16.719eV) + 0.5948068E+00 ( 16.186eV) + 0.5782151E+00 ( 15.734eV) + 0.5674707E+00 ( 15.442eV) + 0.5564875E+00 ( 15.143eV) + 0.5360440E+00 ( 14.587eV) + 0.5249948E+00 ( 14.286eV) + 0.5210326E+00 ( 14.178eV) + 0.4953592E+00 ( 13.480eV) + 0.4877221E+00 ( 13.272eV) + 0.4724426E+00 ( 12.856eV) + 0.4570687E+00 ( 12.438eV) + 0.4536371E+00 ( 12.344eV) + 0.4343009E+00 ( 11.818eV) + 0.4290467E+00 ( 11.675eV) + 0.4158702E+00 ( 11.316eV) + 0.4109593E+00 ( 11.183eV) + 0.3996745E+00 ( 10.876eV) + 0.3840986E+00 ( 10.452eV) + 0.3592774E+00 ( 9.777eV) + 0.3571007E+00 ( 9.717eV) + 0.3377691E+00 ( 9.191eV) + 0.3280042E+00 ( 8.926eV) + 0.3164079E+00 ( 8.610eV) + 0.2978505E+00 ( 8.105eV) + 0.2974218E+00 ( 8.093eV) + 0.2832306E+00 ( 7.707eV) + 0.2783421E+00 ( 7.574eV) + 0.2528464E+00 ( 6.880eV) + 0.2272727E+00 ( 6.184eV) + 0.2058127E+00 ( 5.600eV) + 0.2021424E+00 ( 5.501eV) + 0.1885111E+00 ( 5.130eV) + 0.1731271E+00 ( 4.711eV) + 0.1586869E+00 ( 4.318eV) + 0.1362058E+00 ( 3.706eV) + -0.7336773E-01 ( -1.996eV) + -0.7761865E-01 ( -2.112eV) + -0.1294760E+00 ( -3.523eV) + -0.1513723E+00 ( -4.119eV) + -0.1520607E+00 ( -4.138eV) + -0.1759937E+00 ( -4.789eV) + -0.1816487E+00 ( -4.943eV) + -0.2469831E+00 ( -6.721eV) + -0.2515154E+00 ( -6.844eV) + -0.2813223E+00 ( -7.655eV) + -0.3033797E+00 ( -8.255eV) + -0.4065297E+00 ( -11.062eV) + + Total PSPW energy : -0.2088931798E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306483E+01 + main loop : 0.883222E+01 + epilogue : 0.367711E-01 + total : 0.119338E+02 + cputime/step: 0.154951E+00 ( 57 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.694571E-01 0.121854E-02 + dot products : 0.170912E+01 0.299845E-01 + geodesic : 0.150663E+01 0.264321E-01 + ffm_dgemm : 0.303316E+00 0.532134E-02 + fmf_dgemm : 0.124474E+01 0.218376E-01 + m_diagonalize : 0.301058E-01 0.528172E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.200800E+00 0.352281E-02 + local pseudopotentials : 0.570059E-03 0.100010E-04 + non-local pseudopotentials : 0.229289E+01 0.402262E-01 + hartree potentials : 0.860596E-02 0.150982E-03 + ion-ion interaction : 0.885004E+00 0.155264E-01 + structure factors : 0.724676E-01 0.127136E-02 + phase factors : 0.631809E-04 0.110844E-05 + masking and packing : 0.254814E+00 0.447042E-02 + queue fft : 0.259092E+01 0.454547E-01 + queue fft (serial) : 0.141042E+01 0.247442E-01 + queue fft (message passing): 0.968053E+00 0.169834E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:35:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:35:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.779 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496712 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:36:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089069878E+03 -0.70519E-06 0.48033E-04 + 20 -0.2089069892E+03 -0.89121E-08 0.35494E-07 + 30 -0.2089069892E+03 -0.84491E-09 0.50660E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:36:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089069892E+03 ( -0.99480E+01/ion) + total orbital energy: 0.2259023052E+02 ( 0.47063E+00/electron) + hartree energy : 0.4598583086E+02 ( 0.95804E+00/electron) + exc-corr energy : -0.5260692340E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009361670E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484017273E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455312896E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4220167314E+01 ( -0.87920E-01/electron) + V_Coul (planewave) : 0.9197166173E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803170159E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477764987E+00 + + orbital energies: + 0.6142957E+00 ( 16.716eV) + 0.5945546E+00 ( 16.179eV) + 0.5783347E+00 ( 15.737eV) + 0.5672364E+00 ( 15.435eV) + 0.5562230E+00 ( 15.136eV) + 0.5353643E+00 ( 14.568eV) + 0.5245357E+00 ( 14.273eV) + 0.5207055E+00 ( 14.169eV) + 0.4951837E+00 ( 13.475eV) + 0.4877197E+00 ( 13.272eV) + 0.4720491E+00 ( 12.845eV) + 0.4567802E+00 ( 12.430eV) + 0.4535589E+00 ( 12.342eV) + 0.4340115E+00 ( 11.810eV) + 0.4291371E+00 ( 11.678eV) + 0.4155982E+00 ( 11.309eV) + 0.4108096E+00 ( 11.179eV) + 0.3994762E+00 ( 10.870eV) + 0.3839752E+00 ( 10.449eV) + 0.3590445E+00 ( 9.770eV) + 0.3568328E+00 ( 9.710eV) + 0.3375053E+00 ( 9.184eV) + 0.3278292E+00 ( 8.921eV) + 0.3161321E+00 ( 8.602eV) + 0.2975112E+00 ( 8.096eV) + 0.2973060E+00 ( 8.090eV) + 0.2831027E+00 ( 7.704eV) + 0.2783757E+00 ( 7.575eV) + 0.2528787E+00 ( 6.881eV) + 0.2271101E+00 ( 6.180eV) + 0.2057115E+00 ( 5.598eV) + 0.2019673E+00 ( 5.496eV) + 0.1883104E+00 ( 5.124eV) + 0.1728732E+00 ( 4.704eV) + 0.1584895E+00 ( 4.313eV) + 0.1359738E+00 ( 3.700eV) + -0.7333009E-01 ( -1.995eV) + -0.7759398E-01 ( -2.111eV) + -0.1294957E+00 ( -3.524eV) + -0.1513835E+00 ( -4.119eV) + -0.1521031E+00 ( -4.139eV) + -0.1760510E+00 ( -4.791eV) + -0.1817623E+00 ( -4.946eV) + -0.2469491E+00 ( -6.720eV) + -0.2514957E+00 ( -6.844eV) + -0.2812831E+00 ( -7.654eV) + -0.3034062E+00 ( -8.256eV) + -0.4065344E+00 ( -11.062eV) + + Total PSPW energy : -0.2089069892E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305252E+01 + main loop : 0.922797E+01 + epilogue : 0.374310E-01 + total : 0.123179E+02 + cputime/step: 0.159103E+00 ( 58 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.711010E-01 0.122588E-02 + dot products : 0.189752E+01 0.327158E-01 + geodesic : 0.168654E+01 0.290783E-01 + ffm_dgemm : 0.313105E+00 0.539836E-02 + fmf_dgemm : 0.126812E+01 0.218641E-01 + m_diagonalize : 0.305541E-01 0.526794E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.204512E+00 0.352606E-02 + local pseudopotentials : 0.586033E-03 0.101040E-04 + non-local pseudopotentials : 0.237837E+01 0.410064E-01 + hartree potentials : 0.887799E-02 0.153069E-03 + ion-ion interaction : 0.885277E+00 0.152634E-01 + structure factors : 0.742712E-01 0.128054E-02 + phase factors : 0.617504E-04 0.106466E-05 + masking and packing : 0.264789E+00 0.456532E-02 + queue fft : 0.264294E+01 0.455679E-01 + queue fft (serial) : 0.143069E+01 0.246671E-01 + queue fft (message passing): 0.987053E+00 0.170182E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:36:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:36:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995897909690 48.00000000000001 4.1020903104538320E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.271 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.117 gamma= 92.746 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505908 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:36:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089005874E+03 -0.29254E-06 0.32558E-04 + 20 -0.2089005880E+03 -0.47304E-08 0.18841E-07 + 30 -0.2089005880E+03 -0.89344E-09 0.15255E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:36:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089005880E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257831731E+02 ( 0.47038E+00/electron) + hartree energy : 0.4596914889E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5260308057E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009332726E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483732045E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1454972437E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4209344614E+01 ( -0.87695E-01/electron) + V_Coul (planewave) : 0.9193829778E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6802659672E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478275280E+00 + + orbital energies: + 0.6142296E+00 ( 16.714eV) + 0.5943267E+00 ( 16.173eV) + 0.5784182E+00 ( 15.740eV) + 0.5673228E+00 ( 15.438eV) + 0.5560942E+00 ( 15.132eV) + 0.5353079E+00 ( 14.567eV) + 0.5244054E+00 ( 14.270eV) + 0.5205216E+00 ( 14.164eV) + 0.4951494E+00 ( 13.474eV) + 0.4876089E+00 ( 13.269eV) + 0.4718418E+00 ( 12.840eV) + 0.4566181E+00 ( 12.425eV) + 0.4535996E+00 ( 12.343eV) + 0.4338577E+00 ( 11.806eV) + 0.4291230E+00 ( 11.677eV) + 0.4153574E+00 ( 11.303eV) + 0.4106892E+00 ( 11.176eV) + 0.3993257E+00 ( 10.866eV) + 0.3838231E+00 ( 10.444eV) + 0.3588906E+00 ( 9.766eV) + 0.3566007E+00 ( 9.704eV) + 0.3374532E+00 ( 9.183eV) + 0.3277054E+00 ( 8.917eV) + 0.3159253E+00 ( 8.597eV) + 0.2973987E+00 ( 8.093eV) + 0.2972590E+00 ( 8.089eV) + 0.2830079E+00 ( 7.701eV) + 0.2783259E+00 ( 7.574eV) + 0.2527738E+00 ( 6.878eV) + 0.2271460E+00 ( 6.181eV) + 0.2056150E+00 ( 5.595eV) + 0.2019108E+00 ( 5.494eV) + 0.1881620E+00 ( 5.120eV) + 0.1727080E+00 ( 4.700eV) + 0.1583035E+00 ( 4.308eV) + 0.1357784E+00 ( 3.695eV) + -0.7349823E-01 ( -2.000eV) + -0.7778405E-01 ( -2.117eV) + -0.1296650E+00 ( -3.528eV) + -0.1515942E+00 ( -4.125eV) + -0.1523600E+00 ( -4.146eV) + -0.1762280E+00 ( -4.795eV) + -0.1819982E+00 ( -4.952eV) + -0.2470883E+00 ( -6.724eV) + -0.2516429E+00 ( -6.848eV) + -0.2813894E+00 ( -7.657eV) + -0.3035396E+00 ( -8.260eV) + -0.4066381E+00 ( -11.065eV) + + Total PSPW energy : -0.2089005880E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306053E+01 + main loop : 0.849868E+01 + epilogue : 0.367029E-01 + total : 0.115959E+02 + cputime/step: 0.154521E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.684466E-01 0.124448E-02 + dot products : 0.161982E+01 0.294513E-01 + geodesic : 0.144405E+01 0.262554E-01 + ffm_dgemm : 0.293165E+00 0.533028E-02 + fmf_dgemm : 0.119361E+01 0.217020E-01 + m_diagonalize : 0.286944E-01 0.521716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.194207E+00 0.353104E-02 + local pseudopotentials : 0.585079E-03 0.106378E-04 + non-local pseudopotentials : 0.218159E+01 0.396653E-01 + hartree potentials : 0.836182E-02 0.152033E-03 + ion-ion interaction : 0.885364E+00 0.160975E-01 + structure factors : 0.707412E-01 0.128620E-02 + phase factors : 0.681877E-04 0.123978E-05 + masking and packing : 0.258667E+00 0.470303E-02 + queue fft : 0.249771E+01 0.454128E-01 + queue fft (serial) : 0.135984E+01 0.247244E-01 + queue fft (message passing): 0.934909E+00 0.169984E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:36:20 2011 <<< +warning: line search wanted E= -208.900096 found E= -208.895677 Flipped sign to alpha=-0.01 + + -------- + Step 194 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06241099 5.24352400 3.33550776 + 2 Si 14.0000 4.11492757 5.44136240 7.50558155 + 3 Si 14.0000 1.09438217 9.73246671 4.37910752 + 4 Si 14.0000 4.08295638 0.95241969 6.46198179 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79830275 7.61424207 8.96553706 + 7 Mg 12.0000 4.37903581 3.07064433 1.87555225 + 8 O 8.0000 1.00220591 8.18801135 1.87116629 + 9 O 8.0000 4.17513265 2.49687505 8.96992302 + 10 O 8.0000 3.57171701 6.66236277 4.34322891 + 11 O 8.0000 1.60562155 4.02252363 6.49786040 + 12 O 8.0000 1.60392822 4.40133300 0.47351843 + 13 O 8.0000 3.57341034 6.28355340 10.36757088 + 14 O 8.0000 1.71978168 1.35494798 2.72425874 + 15 O 8.0000 3.45755688 9.32993842 8.11683057 + 16 O 8.0000 4.50974215 10.30204150 3.95739021 + 17 O 8.0000 0.66759641 0.38284490 6.88369910 + 18 O 8.0000 -0.01943125 7.30329772 5.85437192 + 19 O 8.0000 5.19676981 3.38158868 4.98671739 + 20 H 1.0000 4.44162070 7.11603797 2.63792571 + 21 H 1.0000 0.73571786 3.56884843 8.20316360 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.779 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:36:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.779 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62496712 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:36:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089069885E+03 -0.35134E-06 0.32762E-04 + 20 -0.2089069892E+03 -0.51659E-08 0.22179E-07 + 30 -0.2089069892E+03 -0.64206E-09 0.20786E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:36:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089069892E+03 ( -0.99480E+01/ion) + total orbital energy: 0.2259023026E+02 ( 0.47063E+00/electron) + hartree energy : 0.4598583033E+02 ( 0.95804E+00/electron) + exc-corr energy : -0.5260692360E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009361670E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484017227E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455312932E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4220158408E+01 ( -0.87920E-01/electron) + V_Coul (planewave) : 0.9197166066E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803170152E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477764958E+00 + + orbital energies: + 0.6142959E+00 ( 16.716eV) + 0.5945541E+00 ( 16.179eV) + 0.5783346E+00 ( 15.737eV) + 0.5672363E+00 ( 15.435eV) + 0.5562232E+00 ( 15.136eV) + 0.5353641E+00 ( 14.568eV) + 0.5245358E+00 ( 14.273eV) + 0.5207055E+00 ( 14.169eV) + 0.4951838E+00 ( 13.475eV) + 0.4877201E+00 ( 13.272eV) + 0.4720493E+00 ( 12.845eV) + 0.4567802E+00 ( 12.430eV) + 0.4535585E+00 ( 12.342eV) + 0.4340115E+00 ( 11.810eV) + 0.4291371E+00 ( 11.678eV) + 0.4155978E+00 ( 11.309eV) + 0.4108094E+00 ( 11.179eV) + 0.3994759E+00 ( 10.870eV) + 0.3839750E+00 ( 10.449eV) + 0.3590449E+00 ( 9.770eV) + 0.3568326E+00 ( 9.710eV) + 0.3375054E+00 ( 9.184eV) + 0.3278294E+00 ( 8.921eV) + 0.3161317E+00 ( 8.602eV) + 0.2975110E+00 ( 8.096eV) + 0.2973059E+00 ( 8.090eV) + 0.2831030E+00 ( 7.704eV) + 0.2783756E+00 ( 7.575eV) + 0.2528786E+00 ( 6.881eV) + 0.2271102E+00 ( 6.180eV) + 0.2057117E+00 ( 5.598eV) + 0.2019673E+00 ( 5.496eV) + 0.1883104E+00 ( 5.124eV) + 0.1728737E+00 ( 4.704eV) + 0.1584899E+00 ( 4.313eV) + 0.1359741E+00 ( 3.700eV) + -0.7333034E-01 ( -1.995eV) + -0.7759392E-01 ( -2.111eV) + -0.1294960E+00 ( -3.524eV) + -0.1513838E+00 ( -4.119eV) + -0.1521035E+00 ( -4.139eV) + -0.1760508E+00 ( -4.791eV) + -0.1817619E+00 ( -4.946eV) + -0.2469495E+00 ( -6.720eV) + -0.2514955E+00 ( -6.844eV) + -0.2812830E+00 ( -7.654eV) + -0.3034061E+00 ( -8.256eV) + -0.4065340E+00 ( -11.062eV) + + Total PSPW energy : -0.2089069892E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00043 -0.00526 0.01014 ) + 2 Si ( -0.00043 0.00526 -0.01014 ) + 3 Si ( 0.00213 0.00559 -0.00526 ) + 4 Si ( -0.00213 -0.00559 0.00526 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01083 0.00292 -0.00065 ) + 7 Mg ( 0.01083 -0.00292 0.00065 ) + 8 O ( 0.01624 0.00211 0.00530 ) + 9 O ( -0.01624 -0.00211 -0.00530 ) + 10 O ( 0.00828 -0.00071 0.00096 ) + 11 O ( -0.00828 0.00071 -0.00096 ) + 12 O ( 0.00221 -0.02034 -0.00790 ) + 13 O ( -0.00221 0.02034 0.00790 ) + 14 O ( 0.00345 -0.00237 0.02027 ) + 15 O ( -0.00345 0.00237 -0.02027 ) + 16 O ( -0.04040 -0.01981 0.02383 ) + 17 O ( 0.04040 0.01981 -0.02383 ) + 18 O ( 0.00826 0.00360 -0.01610 ) + 19 O ( -0.00826 -0.00360 0.01610 ) + 20 H ( 0.00349 0.01079 -0.00482 ) + 21 H ( -0.00349 -0.01079 0.00482 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.967510E-01 + |F|/nion = 0.460719E-02 + max|Fatom|= 0.509124E-01 ( 2.618eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04718 0.03213 -0.03165 ) + ( 0.04701 0.02080 -0.02491 ) + ( -0.02671 -0.01966 0.07757 ) + =================================================== + |S| = 0.12100E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04140 + dE/db = 0.02049 + dE/dc = 0.08100 + dE/dalpha = 0.25959 + dE/dbeta = 0.21653 + dE/dgamma = -0.32276 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305509E+01 + main loop : 0.139176E+02 + epilogue : 0.370672E-01 + total : 0.170097E+02 + cputime/step: 0.235891E+00 ( 59 evalulations, 25 linesearches) + + +Time spent doing total step + FFTs : 0.991368E-01 0.168029E-02 + dot products : 0.215624E+01 0.365465E-01 + geodesic : 0.166030E+01 0.281407E-01 + ffm_dgemm : 0.303893E+00 0.515073E-02 + fmf_dgemm : 0.123653E+01 0.209581E-01 + m_diagonalize : 0.299752E-01 0.508054E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208100E+00 0.352711E-02 + local pseudopotentials : 0.438094E-02 0.742532E-04 + non-local pseudopotentials : 0.279044E+01 0.472956E-01 + hartree potentials : 0.933290E-02 0.158185E-03 + ion-ion interaction : 0.183008E+01 0.310183E-01 + structure factors : 0.919065E-01 0.155774E-02 + phase factors : 0.679493E-04 0.115168E-05 + masking and packing : 0.280875E+00 0.476059E-02 + queue fft : 0.268238E+01 0.454641E-01 + queue fft (serial) : 0.145842E+01 0.247190E-01 + queue fft (message passing): 0.996143E+00 0.168838E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:36:37 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 194 -208.90698920 -7.4D-03 0.28961 0.10332 0.00024 0.00185 16102.1 + ok + + Forcing step in negative mode 1 eval=-2.6D+03 grad=-5.9D-02 step= 9.0D-03 + Taking step in negative mode 2 eval=-2.9D+00 grad=-2.6D-02 step= 9.0D-03 + Restricting large step in mode 3 eval= 1.4D-01 step=-3.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.27 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:36:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966581902297 48.00000000000001 3.3418097702764271E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.531 -0.347 0.844 > + a2=< -0.083 10.951 0.042 > + a3=< -1.284 0.010 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.594 b= 10.952 c= 10.042 + alpha= 89.673 beta= 89.991 gamma= 93.417 + omega= 723.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62341590 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:36:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088892734E+03 -0.62360E-04 0.81329E-02 + 20 -0.2088893916E+03 -0.87448E-06 0.39976E-05 + 30 -0.2088893933E+03 -0.19740E-07 0.57596E-07 + 40 -0.2088893933E+03 -0.70837E-09 0.81665E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:36:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088893933E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2281052910E+02 ( 0.47522E+00/electron) + hartree energy : 0.4614677872E+02 ( 0.96139E+00/electron) + exc-corr energy : -0.5265031010E+02 ( -0.10969E+01/electron) + ion-ion energy : -0.2009916077E+03 ( -0.95710E+01/ion) + + kinetic (planewave) : 0.1485822799E+03 ( 0.30955E+01/electron) + V_local (planewave) : -0.1457540999E+03 ( -0.30365E+01/electron) + V_nl (planewave) : -0.4222434269E+01 ( -0.87967E-01/electron) + V_Coul (planewave) : 0.9229355745E+02 ( 0.19228E+01/electron) + V_xc. (planewave) : -0.6808877403E+02 ( -0.14185E+01/electron) + Virial Coefficient : -0.8464788054E+00 + + orbital energies: + 0.6173779E+00 ( 16.800eV) + 0.5983973E+00 ( 16.283eV) + 0.5793451E+00 ( 15.765eV) + 0.5686559E+00 ( 15.474eV) + 0.5590693E+00 ( 15.213eV) + 0.5358325E+00 ( 14.581eV) + 0.5283403E+00 ( 14.377eV) + 0.5238545E+00 ( 14.255eV) + 0.4989015E+00 ( 13.576eV) + 0.4909411E+00 ( 13.359eV) + 0.4769278E+00 ( 12.978eV) + 0.4599799E+00 ( 12.517eV) + 0.4543696E+00 ( 12.364eV) + 0.4382827E+00 ( 11.926eV) + 0.4293471E+00 ( 11.683eV) + 0.4194760E+00 ( 11.415eV) + 0.4123773E+00 ( 11.221eV) + 0.4028747E+00 ( 10.963eV) + 0.3863025E+00 ( 10.512eV) + 0.3621212E+00 ( 9.854eV) + 0.3607546E+00 ( 9.817eV) + 0.3391221E+00 ( 9.228eV) + 0.3306121E+00 ( 8.996eV) + 0.3191942E+00 ( 8.686eV) + 0.2991995E+00 ( 8.142eV) + 0.2989643E+00 ( 8.135eV) + 0.2843858E+00 ( 7.739eV) + 0.2792740E+00 ( 7.599eV) + 0.2544187E+00 ( 6.923eV) + 0.2294755E+00 ( 6.244eV) + 0.2080288E+00 ( 5.661eV) + 0.2030706E+00 ( 5.526eV) + 0.1904278E+00 ( 5.182eV) + 0.1752389E+00 ( 4.769eV) + 0.1606270E+00 ( 4.371eV) + 0.1387721E+00 ( 3.776eV) + -0.7173441E-01 ( -1.952eV) + -0.7541187E-01 ( -2.052eV) + -0.1273058E+00 ( -3.464eV) + -0.1488831E+00 ( -4.051eV) + -0.1490288E+00 ( -4.055eV) + -0.1739375E+00 ( -4.733eV) + -0.1784785E+00 ( -4.857eV) + -0.2460043E+00 ( -6.694eV) + -0.2503175E+00 ( -6.812eV) + -0.2803438E+00 ( -7.629eV) + -0.3019375E+00 ( -8.216eV) + -0.4056926E+00 ( -11.040eV) + + Total PSPW energy : -0.2088893933E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306388E+01 + main loop : 0.136019E+02 + epilogue : 0.373659E-01 + total : 0.167031E+02 + cputime/step: 0.158162E+00 ( 86 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.104796E+00 0.121855E-02 + dot products : 0.275706E+01 0.320588E-01 + geodesic : 0.247554E+01 0.287853E-01 + ffm_dgemm : 0.460342E+00 0.535282E-02 + fmf_dgemm : 0.192085E+01 0.223354E-01 + m_diagonalize : 0.450671E-01 0.524036E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.303209E+00 0.352568E-02 + local pseudopotentials : 0.591040E-03 0.687255E-05 + non-local pseudopotentials : 0.359051E+01 0.417501E-01 + hartree potentials : 0.136826E-01 0.159100E-03 + ion-ion interaction : 0.117980E+01 0.137186E-01 + structure factors : 0.105153E+00 0.122271E-02 + phase factors : 0.619888E-04 0.720800E-06 + masking and packing : 0.386304E+00 0.449191E-02 + queue fft : 0.399933E+01 0.465038E-01 + queue fft (serial) : 0.213545E+01 0.248308E-01 + queue fft (message passing): 0.152147E+01 0.176915E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:36:54 2011 <<< + Line search: + step= 0.24 grad=-3.9D-02 hess= 4.7D-01 energy= -208.889393 mode=bracket + new step= 0.04 predicted energy= -208.907793 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:36:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.288 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.612 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.090 gamma= 92.889 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62469132 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:36:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088959196E+03 -0.43096E-04 0.55988E-02 + 20 -0.2088960018E+03 -0.64147E-06 0.27057E-05 + 30 -0.2088960031E+03 -0.14792E-07 0.42337E-07 + 40 -0.2088960031E+03 -0.84248E-09 0.56997E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088960031E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262992390E+02 ( 0.47146E+00/electron) + hartree energy : 0.4600589609E+02 ( 0.95846E+00/electron) + exc-corr energy : -0.5261282968E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009466534E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1484137310E+03 ( 0.30920E+01/electron) + V_local (planewave) : -0.1455455903E+03 ( -0.30322E+01/electron) + V_nl (planewave) : -0.4210556859E+01 ( -0.87720E-01/electron) + V_Coul (planewave) : 0.9201179218E+02 ( 0.19169E+01/electron) + V_xc. (planewave) : -0.6803945207E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8475213597E+00 + + orbital energies: + 0.6147770E+00 ( 16.729eV) + 0.5952361E+00 ( 16.197eV) + 0.5783468E+00 ( 15.738eV) + 0.5673958E+00 ( 15.440eV) + 0.5567797E+00 ( 15.151eV) + 0.5359953E+00 ( 14.585eV) + 0.5253805E+00 ( 14.296eV) + 0.5213881E+00 ( 14.188eV) + 0.4957831E+00 ( 13.491eV) + 0.4881311E+00 ( 13.283eV) + 0.4729601E+00 ( 12.870eV) + 0.4574267E+00 ( 12.447eV) + 0.4537441E+00 ( 12.347eV) + 0.4347663E+00 ( 11.831eV) + 0.4290958E+00 ( 11.676eV) + 0.4163415E+00 ( 11.329eV) + 0.4111298E+00 ( 11.187eV) + 0.4001037E+00 ( 10.887eV) + 0.3843507E+00 ( 10.459eV) + 0.3596191E+00 ( 9.786eV) + 0.3575428E+00 ( 9.729eV) + 0.3379200E+00 ( 9.195eV) + 0.3283238E+00 ( 8.934eV) + 0.3167611E+00 ( 8.620eV) + 0.2979730E+00 ( 8.108eV) + 0.2976046E+00 ( 8.098eV) + 0.2833684E+00 ( 7.711eV) + 0.2784394E+00 ( 7.577eV) + 0.2530432E+00 ( 6.886eV) + 0.2275415E+00 ( 6.192eV) + 0.2060014E+00 ( 5.606eV) + 0.2022341E+00 ( 5.503eV) + 0.1887575E+00 ( 5.136eV) + 0.1733748E+00 ( 4.718eV) + 0.1589427E+00 ( 4.325eV) + 0.1365300E+00 ( 3.715eV) + -0.7311947E-01 ( -1.990eV) + -0.7731789E-01 ( -2.104eV) + -0.1291682E+00 ( -3.515eV) + -0.1510447E+00 ( -4.110eV) + -0.1516337E+00 ( -4.126eV) + -0.1757100E+00 ( -4.781eV) + -0.1812305E+00 ( -4.932eV) + -0.2468120E+00 ( -6.716eV) + -0.2513466E+00 ( -6.840eV) + -0.2811845E+00 ( -7.651eV) + -0.3031762E+00 ( -8.250eV) + -0.4064040E+00 ( -11.059eV) + + Total PSPW energy : -0.2088960031E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305476E+01 + main loop : 0.134931E+02 + epilogue : 0.374000E-01 + total : 0.165853E+02 + cputime/step: 0.162568E+00 ( 83 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.100931E+00 0.121604E-02 + dot products : 0.277577E+01 0.334430E-01 + geodesic : 0.258880E+01 0.311904E-01 + ffm_dgemm : 0.451593E+00 0.544088E-02 + fmf_dgemm : 0.196451E+01 0.236688E-01 + m_diagonalize : 0.434055E-01 0.522958E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.292601E+00 0.352532E-02 + local pseudopotentials : 0.609159E-03 0.733927E-05 + non-local pseudopotentials : 0.356561E+01 0.429591E-01 + hartree potentials : 0.132329E-01 0.159433E-03 + ion-ion interaction : 0.118029E+01 0.142204E-01 + structure factors : 0.103174E+00 0.124306E-02 + phase factors : 0.638962E-04 0.769833E-06 + masking and packing : 0.382847E+00 0.461262E-02 + queue fft : 0.383290E+01 0.461795E-01 + queue fft (serial) : 0.205372E+01 0.247437E-01 + queue fft (message passing): 0.145728E+01 0.175576E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995852578493 48.00000000000000 4.1474215073833420E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.807 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489787 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:37:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088980627E+03 -0.14090E-05 0.14007E-03 + 20 -0.2088980654E+03 -0.19612E-07 0.87756E-07 + 30 -0.2088980654E+03 -0.41942E-09 0.12803E-08 + 40 -0.2088980654E+03 -0.39950E-09 0.16682E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088980654E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260120777E+02 ( 0.47086E+00/electron) + hartree energy : 0.4598526476E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5260711167E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009388239E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483883986E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455175130E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4208280259E+01 ( -0.87673E-01/electron) + V_Coul (planewave) : 0.9197052952E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803192716E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476888491E+00 + + orbital energies: + 0.6144626E+00 ( 16.721eV) + 0.5948293E+00 ( 16.186eV) + 0.5782432E+00 ( 15.735eV) + 0.5674124E+00 ( 15.440eV) + 0.5564577E+00 ( 15.142eV) + 0.5357869E+00 ( 14.580eV) + 0.5247691E+00 ( 14.280eV) + 0.5209311E+00 ( 14.175eV) + 0.4953032E+00 ( 13.478eV) + 0.4877753E+00 ( 13.273eV) + 0.4722712E+00 ( 12.851eV) + 0.4569625E+00 ( 12.435eV) + 0.4536112E+00 ( 12.343eV) + 0.4342059E+00 ( 11.815eV) + 0.4290279E+00 ( 11.675eV) + 0.4158205E+00 ( 11.315eV) + 0.4109501E+00 ( 11.183eV) + 0.3996237E+00 ( 10.874eV) + 0.3840727E+00 ( 10.451eV) + 0.3591545E+00 ( 9.773eV) + 0.3570150E+00 ( 9.715eV) + 0.3376321E+00 ( 9.188eV) + 0.3280474E+00 ( 8.927eV) + 0.3163378E+00 ( 8.608eV) + 0.2977638E+00 ( 8.103eV) + 0.2974054E+00 ( 8.093eV) + 0.2832213E+00 ( 7.707eV) + 0.2783169E+00 ( 7.573eV) + 0.2528589E+00 ( 6.881eV) + 0.2272000E+00 ( 6.182eV) + 0.2058083E+00 ( 5.600eV) + 0.2020676E+00 ( 5.499eV) + 0.1885145E+00 ( 5.130eV) + 0.1730143E+00 ( 4.708eV) + 0.1587059E+00 ( 4.319eV) + 0.1361653E+00 ( 3.705eV) + -0.7336161E-01 ( -1.996eV) + -0.7761492E-01 ( -2.112eV) + -0.1294755E+00 ( -3.523eV) + -0.1513605E+00 ( -4.119eV) + -0.1520503E+00 ( -4.138eV) + -0.1759791E+00 ( -4.789eV) + -0.1816487E+00 ( -4.943eV) + -0.2469739E+00 ( -6.721eV) + -0.2515141E+00 ( -6.844eV) + -0.2813030E+00 ( -7.655eV) + -0.3033583E+00 ( -8.255eV) + -0.4065016E+00 ( -11.062eV) + + Total PSPW energy : -0.2088980654E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306171E+01 + main loop : 0.113671E+02 + epilogue : 0.374749E-01 + total : 0.144663E+02 + cputime/step: 0.155714E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.888064E-01 0.121653E-02 + dot products : 0.218507E+01 0.299325E-01 + geodesic : 0.201520E+01 0.276055E-01 + ffm_dgemm : 0.374696E+00 0.513282E-02 + fmf_dgemm : 0.160451E+01 0.219795E-01 + m_diagonalize : 0.364099E-01 0.498765E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257387E+00 0.352585E-02 + local pseudopotentials : 0.612020E-03 0.838384E-05 + non-local pseudopotentials : 0.294342E+01 0.403208E-01 + hartree potentials : 0.109501E-01 0.150001E-03 + ion-ion interaction : 0.118023E+01 0.161676E-01 + structure factors : 0.927968E-01 0.127119E-02 + phase factors : 0.569820E-04 0.780576E-06 + masking and packing : 0.336140E+00 0.460466E-02 + queue fft : 0.330084E+01 0.452170E-01 + queue fft (serial) : 0.180227E+01 0.246887E-01 + queue fft (message passing): 0.123108E+01 0.168640E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995889706413 48.00000000000001 4.1102935867343149E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.116 gamma= 92.752 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62503657 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:37:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006931E+03 -0.10485E-05 0.83023E-04 + 20 -0.2089006950E+03 -0.13949E-07 0.65209E-07 + 30 -0.2089006951E+03 -0.82380E-09 0.83606E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006951E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258113379E+02 ( 0.47044E+00/electron) + hartree energy : 0.4597204263E+02 ( 0.95775E+00/electron) + exc-corr energy : -0.5260365495E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009334866E+03 ( -0.95683E+01/ion) + + kinetic (planewave) : 0.1483761922E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455018752E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4209913125E+01 ( -0.87707E-01/electron) + V_Coul (planewave) : 0.9194408526E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6802735533E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478116101E+00 + + orbital energies: + 0.6142694E+00 ( 16.715eV) + 0.5943623E+00 ( 16.174eV) + 0.5784348E+00 ( 15.740eV) + 0.5673372E+00 ( 15.438eV) + 0.5561291E+00 ( 15.133eV) + 0.5353035E+00 ( 14.566eV) + 0.5244520E+00 ( 14.271eV) + 0.5205562E+00 ( 14.165eV) + 0.4951957E+00 ( 13.475eV) + 0.4876453E+00 ( 13.270eV) + 0.4719023E+00 ( 12.841eV) + 0.4566561E+00 ( 12.426eV) + 0.4536141E+00 ( 12.344eV) + 0.4339105E+00 ( 11.807eV) + 0.4291323E+00 ( 11.677eV) + 0.4154011E+00 ( 11.304eV) + 0.4107090E+00 ( 11.176eV) + 0.3993707E+00 ( 10.868eV) + 0.3838542E+00 ( 10.445eV) + 0.3589291E+00 ( 9.767eV) + 0.3566468E+00 ( 9.705eV) + 0.3374697E+00 ( 9.183eV) + 0.3277380E+00 ( 8.918eV) + 0.3159618E+00 ( 8.598eV) + 0.2974187E+00 ( 8.093eV) + 0.2972865E+00 ( 8.090eV) + 0.2830215E+00 ( 7.701eV) + 0.2783388E+00 ( 7.574eV) + 0.2527989E+00 ( 6.879eV) + 0.2271755E+00 ( 6.182eV) + 0.2056522E+00 ( 5.596eV) + 0.2019202E+00 ( 5.495eV) + 0.1881908E+00 ( 5.121eV) + 0.1727383E+00 ( 4.700eV) + 0.1583265E+00 ( 4.308eV) + 0.1358160E+00 ( 3.696eV) + -0.7347713E-01 ( -1.999eV) + -0.7775083E-01 ( -2.116eV) + -0.1296379E+00 ( -3.528eV) + -0.1515587E+00 ( -4.124eV) + -0.1523147E+00 ( -4.145eV) + -0.1761940E+00 ( -4.795eV) + -0.1819526E+00 ( -4.951eV) + -0.2470719E+00 ( -6.723eV) + -0.2516216E+00 ( -6.847eV) + -0.2813767E+00 ( -7.657eV) + -0.3035166E+00 ( -8.259eV) + -0.4066256E+00 ( -11.065eV) + + Total PSPW energy : -0.2089006951E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307367E+01 + main loop : 0.938024E+01 + epilogue : 0.389020E-01 + total : 0.124928E+02 + cputime/step: 0.151294E+00 ( 62 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.762892E-01 0.123047E-02 + dot products : 0.180476E+01 0.291091E-01 + geodesic : 0.166606E+01 0.268719E-01 + ffm_dgemm : 0.329248E+00 0.531045E-02 + fmf_dgemm : 0.134104E+01 0.216297E-01 + m_diagonalize : 0.321841E-01 0.519099E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.218978E+00 0.353191E-02 + local pseudopotentials : 0.631094E-03 0.101789E-04 + non-local pseudopotentials : 0.238091E+01 0.384018E-01 + hartree potentials : 0.904226E-02 0.145843E-03 + ion-ion interaction : 0.886599E+00 0.143000E-01 + structure factors : 0.728827E-01 0.117553E-02 + phase factors : 0.629425E-04 0.101520E-05 + masking and packing : 0.290406E+00 0.468397E-02 + queue fft : 0.280180E+01 0.451903E-01 + queue fft (serial) : 0.153254E+01 0.247185E-01 + queue fft (message passing): 0.104308E+01 0.168239E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991286957078 48.00000000000000 8.7130429221815575E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.807 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489787 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:37:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088980674E+03 -0.99651E-06 0.79087E-04 + 20 -0.2088980693E+03 -0.13065E-07 0.62092E-07 + 30 -0.2088980693E+03 -0.85657E-09 0.76057E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088980693E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260123120E+02 ( 0.47086E+00/electron) + hartree energy : 0.4598464168E+02 ( 0.95801E+00/electron) + exc-corr energy : -0.5260710479E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009394717E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483883856E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455162636E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4208256455E+01 ( -0.87672E-01/electron) + V_Coul (planewave) : 0.9196928337E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803191771E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476886779E+00 + + orbital energies: + 0.6144649E+00 ( 16.721eV) + 0.5948210E+00 ( 16.186eV) + 0.5782407E+00 ( 15.735eV) + 0.5674106E+00 ( 15.440eV) + 0.5564557E+00 ( 15.142eV) + 0.5357912E+00 ( 14.580eV) + 0.5247649E+00 ( 14.280eV) + 0.5209418E+00 ( 14.176eV) + 0.4952982E+00 ( 13.478eV) + 0.4877781E+00 ( 13.273eV) + 0.4722714E+00 ( 12.851eV) + 0.4569577E+00 ( 12.435eV) + 0.4536070E+00 ( 12.343eV) + 0.4342115E+00 ( 11.816eV) + 0.4290305E+00 ( 11.675eV) + 0.4158174E+00 ( 11.315eV) + 0.4109506E+00 ( 11.183eV) + 0.3996236E+00 ( 10.874eV) + 0.3840731E+00 ( 10.451eV) + 0.3591516E+00 ( 9.773eV) + 0.3570068E+00 ( 9.715eV) + 0.3376372E+00 ( 9.188eV) + 0.3280513E+00 ( 8.927eV) + 0.3163352E+00 ( 8.608eV) + 0.2977611E+00 ( 8.103eV) + 0.2974014E+00 ( 8.093eV) + 0.2832289E+00 ( 7.707eV) + 0.2783264E+00 ( 7.574eV) + 0.2528573E+00 ( 6.881eV) + 0.2272017E+00 ( 6.183eV) + 0.2058039E+00 ( 5.600eV) + 0.2020664E+00 ( 5.499eV) + 0.1885107E+00 ( 5.130eV) + 0.1730286E+00 ( 4.708eV) + 0.1587027E+00 ( 4.319eV) + 0.1361585E+00 ( 3.705eV) + -0.7336718E-01 ( -1.996eV) + -0.7761252E-01 ( -2.112eV) + -0.1294720E+00 ( -3.523eV) + -0.1513626E+00 ( -4.119eV) + -0.1520477E+00 ( -4.137eV) + -0.1759705E+00 ( -4.788eV) + -0.1816462E+00 ( -4.943eV) + -0.2469766E+00 ( -6.721eV) + -0.2515128E+00 ( -6.844eV) + -0.2813059E+00 ( -7.655eV) + -0.3033518E+00 ( -8.255eV) + -0.4064984E+00 ( -11.061eV) + + Total PSPW energy : -0.2088980693E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.307788E+01 + main loop : 0.101500E+02 + epilogue : 0.373700E-01 + total : 0.132653E+02 + cputime/step: 0.158594E+00 ( 64 evalulations, 27 linesearches) + + +Time spent doing total step + FFTs : 0.789406E-01 0.123345E-02 + dot products : 0.204897E+01 0.320152E-01 + geodesic : 0.178417E+01 0.278777E-01 + ffm_dgemm : 0.330917E+00 0.517058E-02 + fmf_dgemm : 0.144874E+01 0.226365E-01 + m_diagonalize : 0.322573E-01 0.504021E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.225546E+00 0.352416E-02 + local pseudopotentials : 0.597000E-03 0.932813E-05 + non-local pseudopotentials : 0.274412E+01 0.428768E-01 + hartree potentials : 0.102696E-01 0.160463E-03 + ion-ion interaction : 0.884788E+00 0.138248E-01 + structure factors : 0.785463E-01 0.122729E-02 + phase factors : 0.660419E-04 0.103191E-05 + masking and packing : 0.298825E+00 0.466913E-02 + queue fft : 0.294778E+01 0.460591E-01 + queue fft (serial) : 0.158061E+01 0.246970E-01 + queue fft (message passing): 0.111986E+01 0.174978E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.807 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489787 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:37:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088980767E+03 -0.38623E-08 0.10154E-05 + 20 -0.2088980767E+03 -0.97566E-09 0.65468E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088980767E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2260127249E+02 ( 0.47086E+00/electron) + hartree energy : 0.4598338999E+02 ( 0.95799E+00/electron) + exc-corr energy : -0.5260708695E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009407661E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483883377E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455137552E+03 ( -0.30315E+01/electron) + V_nl (planewave) : -0.4208196164E+01 ( -0.87671E-01/electron) + V_Coul (planewave) : 0.9196677997E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803189382E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476883504E+00 + + orbital energies: + 0.6144692E+00 ( 16.721eV) + 0.5948045E+00 ( 16.186eV) + 0.5782348E+00 ( 15.735eV) + 0.5674065E+00 ( 15.440eV) + 0.5564514E+00 ( 15.142eV) + 0.5357998E+00 ( 14.580eV) + 0.5247562E+00 ( 14.279eV) + 0.5209626E+00 ( 14.176eV) + 0.4952884E+00 ( 13.478eV) + 0.4877829E+00 ( 13.273eV) + 0.4722723E+00 ( 12.851eV) + 0.4569484E+00 ( 12.434eV) + 0.4535984E+00 ( 12.343eV) + 0.4342227E+00 ( 11.816eV) + 0.4290359E+00 ( 11.675eV) + 0.4158111E+00 ( 11.315eV) + 0.4109516E+00 ( 11.183eV) + 0.3996234E+00 ( 10.874eV) + 0.3840738E+00 ( 10.451eV) + 0.3591458E+00 ( 9.773eV) + 0.3569904E+00 ( 9.714eV) + 0.3376468E+00 ( 9.188eV) + 0.3280589E+00 ( 8.927eV) + 0.3163300E+00 ( 8.608eV) + 0.2977560E+00 ( 8.102eV) + 0.2973933E+00 ( 8.093eV) + 0.2832440E+00 ( 7.708eV) + 0.2783460E+00 ( 7.574eV) + 0.2528542E+00 ( 6.881eV) + 0.2272051E+00 ( 6.183eV) + 0.2057952E+00 ( 5.600eV) + 0.2020640E+00 ( 5.498eV) + 0.1885033E+00 ( 5.129eV) + 0.1730576E+00 ( 4.709eV) + 0.1586965E+00 ( 4.318eV) + 0.1361450E+00 ( 3.705eV) + -0.7337877E-01 ( -1.997eV) + -0.7760853E-01 ( -2.112eV) + -0.1294648E+00 ( -3.523eV) + -0.1513667E+00 ( -4.119eV) + -0.1520422E+00 ( -4.137eV) + -0.1759534E+00 ( -4.788eV) + -0.1816413E+00 ( -4.943eV) + -0.2469820E+00 ( -6.721eV) + -0.2515104E+00 ( -6.844eV) + -0.2813116E+00 ( -7.655eV) + -0.3033386E+00 ( -8.254eV) + -0.4064917E+00 ( -11.061eV) + + Total PSPW energy : -0.2088980767E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223160E+00 + main loop : 0.536248E+01 + epilogue : 0.371099E-01 + total : 0.562275E+01 + cputime/step: 0.162499E+00 ( 33 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.419240E-01 0.127042E-02 + dot products : 0.103886E+01 0.314807E-01 + geodesic : 0.834536E+00 0.252890E-01 + ffm_dgemm : 0.159576E+00 0.483565E-02 + fmf_dgemm : 0.699929E+00 0.212100E-01 + m_diagonalize : 0.158367E-01 0.479900E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116251E+00 0.352276E-02 + local pseudopotentials : 0.613928E-03 0.186039E-04 + non-local pseudopotentials : 0.145668E+01 0.441419E-01 + hartree potentials : 0.518417E-02 0.157096E-03 + ion-ion interaction : 0.590010E+00 0.178791E-01 + structure factors : 0.465710E-01 0.141124E-02 + phase factors : 0.691414E-04 0.209519E-05 + masking and packing : 0.160424E+00 0.486133E-02 + queue fft : 0.152578E+01 0.462357E-01 + queue fft (serial) : 0.814982E+00 0.246964E-01 + queue fft (message passing): 0.581834E+00 0.176313E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:57 2011 <<< +warning: line search wanted E= -208.907793 found E= -208.896003 Giving up search, set alpha= 0.01 + + -------- + Step 195 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06242644 5.24298789 3.33576945 + 2 Si 14.0000 4.11462106 5.44036480 7.50539412 + 3 Si 14.0000 1.09447909 9.73206441 4.37903470 + 4 Si 14.0000 4.08256841 0.95128828 6.46212887 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79827486 7.61378061 8.96550902 + 7 Mg 12.0000 4.37877264 3.06957208 1.87565456 + 8 O 8.0000 1.00221926 8.18756576 1.87128049 + 9 O 8.0000 4.17482824 2.49578693 8.96988308 + 10 O 8.0000 3.57153768 6.66139674 4.34322800 + 11 O 8.0000 1.60550982 4.02195595 6.49793557 + 12 O 8.0000 1.60397737 4.40086890 0.47359002 + 13 O 8.0000 3.57307013 6.28248379 10.36757355 + 14 O 8.0000 1.71959550 1.35463366 2.72458884 + 15 O 8.0000 3.45745200 9.32871903 8.11657474 + 16 O 8.0000 4.50905217 10.30068503 3.95759774 + 17 O 8.0000 0.66799533 0.38266766 6.88356583 + 18 O 8.0000 -0.01915523 7.30321643 5.85412945 + 19 O 8.0000 5.19620273 3.38013626 4.98703412 + 20 H 1.0000 4.44084476 7.11501428 2.63734842 + 21 H 1.0000 0.73620274 3.56833841 8.20381515 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.277 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.108 gamma= 92.793 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.108 gamma= 92.793 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493247 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:38:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088995030E+03 -0.11203E-06 0.64567E-05 + 20 -0.2088995032E+03 -0.17079E-08 0.66446E-08 + 30 -0.2088995032E+03 -0.74741E-09 0.26287E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:38:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088995032E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259655908E+02 ( 0.47076E+00/electron) + hartree energy : 0.4598317946E+02 ( 0.95798E+00/electron) + exc-corr energy : -0.5260647652E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009374984E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483888547E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455161437E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211418628E+01 ( -0.87738E-01/electron) + V_Coul (planewave) : 0.9196635893E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803109214E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477206450E+00 + + orbital energies: + 0.6143929E+00 ( 16.719eV) + 0.5946951E+00 ( 16.183eV) + 0.5782676E+00 ( 15.736eV) + 0.5672835E+00 ( 15.437eV) + 0.5564189E+00 ( 15.141eV) + 0.5358449E+00 ( 14.581eV) + 0.5247539E+00 ( 14.279eV) + 0.5208448E+00 ( 14.173eV) + 0.4952812E+00 ( 13.477eV) + 0.4876592E+00 ( 13.270eV) + 0.4720541E+00 ( 12.845eV) + 0.4568409E+00 ( 12.431eV) + 0.4536106E+00 ( 12.343eV) + 0.4341398E+00 ( 11.814eV) + 0.4290367E+00 ( 11.675eV) + 0.4157621E+00 ( 11.314eV) + 0.4109219E+00 ( 11.182eV) + 0.3995133E+00 ( 10.871eV) + 0.3840162E+00 ( 10.450eV) + 0.3591483E+00 ( 9.773eV) + 0.3569306E+00 ( 9.713eV) + 0.3376176E+00 ( 9.187eV) + 0.3278525E+00 ( 8.921eV) + 0.3162893E+00 ( 8.607eV) + 0.2977542E+00 ( 8.102eV) + 0.2973662E+00 ( 8.092eV) + 0.2832132E+00 ( 7.707eV) + 0.2783330E+00 ( 7.574eV) + 0.2528448E+00 ( 6.880eV) + 0.2271672E+00 ( 6.182eV) + 0.2057452E+00 ( 5.599eV) + 0.2020689E+00 ( 5.499eV) + 0.1884308E+00 ( 5.128eV) + 0.1729340E+00 ( 4.706eV) + 0.1586174E+00 ( 4.316eV) + 0.1360994E+00 ( 3.703eV) + -0.7335312E-01 ( -1.996eV) + -0.7761632E-01 ( -2.112eV) + -0.1295047E+00 ( -3.524eV) + -0.1513949E+00 ( -4.120eV) + -0.1521006E+00 ( -4.139eV) + -0.1760308E+00 ( -4.790eV) + -0.1817229E+00 ( -4.945eV) + -0.2469812E+00 ( -6.721eV) + -0.2515309E+00 ( -6.845eV) + -0.2813065E+00 ( -7.655eV) + -0.3033956E+00 ( -8.256eV) + -0.4065332E+00 ( -11.062eV) + + Total PSPW energy : -0.2088995032E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00047 -0.00515 0.01000 ) + 2 Si ( -0.00047 0.00515 -0.01000 ) + 3 Si ( 0.00363 0.00643 -0.00589 ) + 4 Si ( -0.00363 -0.00643 0.00589 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01097 0.00280 -0.00065 ) + 7 Mg ( 0.01097 -0.00280 0.00065 ) + 8 O ( 0.01066 -0.00101 0.00792 ) + 9 O ( -0.01066 0.00101 -0.00792 ) + 10 O ( 0.01508 0.00290 -0.00235 ) + 11 O ( -0.01508 -0.00290 0.00235 ) + 12 O ( 0.01042 -0.01561 -0.01188 ) + 13 O ( -0.01042 0.01561 0.01188 ) + 14 O ( 0.00286 -0.00297 0.02042 ) + 15 O ( -0.00286 0.00297 -0.02042 ) + 16 O ( -0.04186 -0.02044 0.02442 ) + 17 O ( 0.04186 0.02044 -0.02442 ) + 18 O ( 0.01149 0.00551 -0.01750 ) + 19 O ( -0.01149 -0.00551 0.01750 ) + 20 H ( 0.00320 0.01056 -0.00456 ) + 21 H ( -0.00320 -0.01056 0.00456 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100676E+00 + |F|/nion = 0.479412E-02 + max|Fatom|= 0.525952E-01 ( 2.705eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04767 0.03244 -0.03231 ) + ( 0.04741 0.02058 -0.02534 ) + ( -0.02774 -0.02006 0.07715 ) + =================================================== + |S| = 0.12168E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04173 + dE/db = 0.02026 + dE/dc = 0.08066 + dE/dalpha = 0.26433 + dE/dbeta = 0.22370 + dE/dgamma = -0.32557 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304631E+01 + main loop : 0.128808E+02 + epilogue : 0.371151E-01 + total : 0.159642E+02 + cputime/step: 0.252565E+00 ( 51 evalulations, 22 linesearches) + + +Time spent doing total step + FFTs : 0.891712E-01 0.174845E-02 + dot products : 0.188663E+01 0.369928E-01 + geodesic : 0.141852E+01 0.278140E-01 + ffm_dgemm : 0.268594E+00 0.526655E-02 + fmf_dgemm : 0.111471E+01 0.218570E-01 + m_diagonalize : 0.264990E-01 0.519589E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179928E+00 0.352800E-02 + local pseudopotentials : 0.441837E-02 0.866348E-04 + non-local pseudopotentials : 0.253894E+01 0.497832E-01 + hartree potentials : 0.805950E-02 0.158029E-03 + ion-ion interaction : 0.182930E+01 0.358686E-01 + structure factors : 0.868359E-01 0.170266E-02 + phase factors : 0.731945E-04 0.143519E-05 + masking and packing : 0.246313E+00 0.482966E-02 + queue fft : 0.233525E+01 0.457892E-01 + queue fft (serial) : 0.126119E+01 0.247292E-01 + queue fft (message passing): 0.877780E+00 0.172114E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:38:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 195 -208.89950320 7.5D-03 0.29735 0.10652 0.00020 0.00155 16197.3 + ok ok + + Forcing step in negative mode 1 eval=-3.2D+03 grad=-2.5D-01 step= 9.0D-03 + Taking step in negative mode 2 eval=-3.0D+00 grad=-2.7D-02 step= 9.1D-03 + Restricting large step in mode 3 eval= 1.3D-01 step=-3.5D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:38:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975395663220 47.99999999999999 2.4604336780242875E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.541 -0.316 0.843 > + a2=< -0.082 10.953 0.041 > + a3=< -1.289 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.603 b= 10.953 c= 10.042 + alpha= 89.686 beta= 90.038 gamma= 93.143 + omega= 725.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62401539 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:38:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088898566E+03 -0.19005E-04 0.22706E-02 + 20 -0.2088898925E+03 -0.26439E-06 0.12310E-05 + 30 -0.2088898930E+03 -0.60001E-08 0.17208E-07 + 40 -0.2088898931E+03 -0.79109E-09 0.18534E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:38:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088898931E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2272137196E+02 ( 0.47336E+00/electron) + hartree energy : 0.4606322916E+02 ( 0.95965E+00/electron) + exc-corr energy : -0.5263099038E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009803428E+03 ( -0.95705E+01/ion) + + kinetic (planewave) : 0.1484880282E+03 ( 0.30935E+01/electron) + V_local (planewave) : -0.1456196904E+03 ( -0.30337E+01/electron) + V_nl (planewave) : -0.4210126824E+01 ( -0.87711E-01/electron) + V_Coul (planewave) : 0.9212645832E+02 ( 0.19193E+01/electron) + V_xc. (planewave) : -0.6806329733E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8469817922E+00 + + orbital energies: + 0.6160149E+00 ( 16.763eV) + 0.5970657E+00 ( 16.247eV) + 0.5788672E+00 ( 15.752eV) + 0.5679812E+00 ( 15.456eV) + 0.5579594E+00 ( 15.183eV) + 0.5359391E+00 ( 14.584eV) + 0.5266931E+00 ( 14.332eV) + 0.5226747E+00 ( 14.223eV) + 0.4972822E+00 ( 13.532eV) + 0.4895770E+00 ( 13.322eV) + 0.4748856E+00 ( 12.922eV) + 0.4587588E+00 ( 12.484eV) + 0.4541019E+00 ( 12.357eV) + 0.4365694E+00 ( 11.880eV) + 0.4292754E+00 ( 11.681eV) + 0.4179301E+00 ( 11.373eV) + 0.4118264E+00 ( 11.206eV) + 0.4014207E+00 ( 10.923eV) + 0.3853305E+00 ( 10.485eV) + 0.3608105E+00 ( 9.818eV) + 0.3592028E+00 ( 9.774eV) + 0.3385147E+00 ( 9.212eV) + 0.3296042E+00 ( 8.969eV) + 0.3180296E+00 ( 8.654eV) + 0.2984480E+00 ( 8.121eV) + 0.2984381E+00 ( 8.121eV) + 0.2838902E+00 ( 7.725eV) + 0.2789591E+00 ( 7.591eV) + 0.2537680E+00 ( 6.905eV) + 0.2285502E+00 ( 6.219eV) + 0.2069923E+00 ( 5.633eV) + 0.2026590E+00 ( 5.515eV) + 0.1896427E+00 ( 5.160eV) + 0.1742686E+00 ( 4.742eV) + 0.1598618E+00 ( 4.350eV) + 0.1376589E+00 ( 3.746eV) + -0.7241039E-01 ( -1.970eV) + -0.7639010E-01 ( -2.079eV) + -0.1282281E+00 ( -3.489eV) + -0.1500465E+00 ( -4.083eV) + -0.1502887E+00 ( -4.090eV) + -0.1748441E+00 ( -4.758eV) + -0.1798996E+00 ( -4.895eV) + -0.2464126E+00 ( -6.705eV) + -0.2508640E+00 ( -6.826eV) + -0.2807646E+00 ( -7.640eV) + -0.3025764E+00 ( -8.234eV) + -0.4060407E+00 ( -11.049eV) + + Total PSPW energy : -0.2088898931E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306564E+01 + main loop : 0.124405E+02 + epilogue : 0.381842E-01 + total : 0.155444E+02 + cputime/step: 0.159494E+00 ( 78 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.960712E-01 0.123168E-02 + dot products : 0.244475E+01 0.313430E-01 + geodesic : 0.219260E+01 0.281102E-01 + ffm_dgemm : 0.421761E+00 0.540720E-02 + fmf_dgemm : 0.182610E+01 0.234115E-01 + m_diagonalize : 0.412920E-01 0.529384E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274687E+00 0.352163E-02 + local pseudopotentials : 0.568867E-03 0.729316E-05 + non-local pseudopotentials : 0.334225E+01 0.428493E-01 + hartree potentials : 0.122876E-01 0.157534E-03 + ion-ion interaction : 0.117964E+01 0.151236E-01 + structure factors : 0.995278E-01 0.127600E-02 + phase factors : 0.720024E-04 0.923108E-06 + masking and packing : 0.354357E+00 0.454304E-02 + queue fft : 0.358898E+01 0.460125E-01 + queue fft (serial) : 0.193245E+01 0.247749E-01 + queue fft (message passing): 0.135369E+01 0.173550E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:38:28 2011 <<< + Line search: + step= 0.13 grad=-4.0D-02 hess= 8.6D-01 energy= -208.889893 mode=bracket + new step= 0.02 predicted energy= -208.899970 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:38:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.284 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.613 b= 10.955 c= 10.043 + alpha= 89.701 beta= 90.096 gamma= 92.855 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62476767 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:38:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954641E+03 -0.12777E-04 0.15563E-02 + 20 -0.2088954883E+03 -0.18475E-06 0.80585E-06 + 30 -0.2088954887E+03 -0.42748E-08 0.11787E-07 + 40 -0.2088954887E+03 -0.82437E-09 0.10595E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:38:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954887E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261906222E+02 ( 0.47123E+00/electron) + hartree energy : 0.4599503938E+02 ( 0.95823E+00/electron) + exc-corr energy : -0.5261036415E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009453450E+03 ( -0.95688E+01/ion) + + kinetic (planewave) : 0.1484009957E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455276123E+03 ( -0.30318E+01/electron) + V_nl (planewave) : -0.4208202244E+01 ( -0.87671E-01/electron) + V_Coul (planewave) : 0.9199007876E+02 ( 0.19165E+01/electron) + V_xc. (planewave) : -0.6803619766E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475814659E+00 + + orbital energies: + 0.6146289E+00 ( 16.725eV) + 0.5950794E+00 ( 16.193eV) + 0.5782936E+00 ( 15.736eV) + 0.5673421E+00 ( 15.438eV) + 0.5566506E+00 ( 15.147eV) + 0.5360256E+00 ( 14.586eV) + 0.5251982E+00 ( 14.291eV) + 0.5212424E+00 ( 14.184eV) + 0.4955917E+00 ( 13.486eV) + 0.4879690E+00 ( 13.278eV) + 0.4727201E+00 ( 12.863eV) + 0.4572743E+00 ( 12.443eV) + 0.4537102E+00 ( 12.346eV) + 0.4345475E+00 ( 11.825eV) + 0.4290951E+00 ( 11.676eV) + 0.4161453E+00 ( 11.324eV) + 0.4110662E+00 ( 11.186eV) + 0.3999182E+00 ( 10.882eV) + 0.3842333E+00 ( 10.456eV) + 0.3594653E+00 ( 9.782eV) + 0.3573427E+00 ( 9.724eV) + 0.3378619E+00 ( 9.194eV) + 0.3281916E+00 ( 8.931eV) + 0.3166125E+00 ( 8.616eV) + 0.2979069E+00 ( 8.107eV) + 0.2975084E+00 ( 8.096eV) + 0.2833100E+00 ( 7.709eV) + 0.2784060E+00 ( 7.576eV) + 0.2529595E+00 ( 6.883eV) + 0.2274251E+00 ( 6.189eV) + 0.2058703E+00 ( 5.602eV) + 0.2021923E+00 ( 5.502eV) + 0.1886552E+00 ( 5.134eV) + 0.1732599E+00 ( 4.715eV) + 0.1588416E+00 ( 4.322eV) + 0.1363864E+00 ( 3.711eV) + -0.7320041E-01 ( -1.992eV) + -0.7743765E-01 ( -2.107eV) + -0.1292811E+00 ( -3.518eV) + -0.1511724E+00 ( -4.114eV) + -0.1518124E+00 ( -4.131eV) + -0.1758304E+00 ( -4.785eV) + -0.1814172E+00 ( -4.937eV) + -0.2468686E+00 ( -6.718eV) + -0.2514155E+00 ( -6.841eV) + -0.2812423E+00 ( -7.653eV) + -0.3032643E+00 ( -8.252eV) + -0.4064534E+00 ( -11.060eV) + + Total PSPW energy : -0.2088954887E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305300E+01 + main loop : 0.123452E+02 + epilogue : 0.376430E-01 + total : 0.154358E+02 + cputime/step: 0.160327E+00 ( 77 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.937142E-01 0.121707E-02 + dot products : 0.244886E+01 0.318034E-01 + geodesic : 0.228919E+01 0.297297E-01 + ffm_dgemm : 0.412828E+00 0.536141E-02 + fmf_dgemm : 0.178713E+01 0.232095E-01 + m_diagonalize : 0.400233E-01 0.519783E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271327E+00 0.352373E-02 + local pseudopotentials : 0.728846E-03 0.946553E-05 + non-local pseudopotentials : 0.321831E+01 0.417962E-01 + hartree potentials : 0.118418E-01 0.153789E-03 + ion-ion interaction : 0.117953E+01 0.153185E-01 + structure factors : 0.968945E-01 0.125837E-02 + phase factors : 0.617504E-04 0.801953E-06 + masking and packing : 0.357663E+00 0.464498E-02 + queue fft : 0.353246E+01 0.458761E-01 + queue fft (serial) : 0.190079E+01 0.246856E-01 + queue fft (message passing): 0.133750E+01 0.173702E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:38:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:38:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995863454262 47.99999999999999 4.1365457384756610E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.808 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1669 waves 1669 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489118 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:38:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088930876E+03 -0.31037E-06 0.39523E-04 + 20 -0.2088930882E+03 -0.46911E-08 0.18550E-07 + 30 -0.2088930882E+03 -0.94460E-09 0.14236E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:38:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088930882E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2260274998E+02 ( 0.47089E+00/electron) + hartree energy : 0.4598092029E+02 ( 0.95794E+00/electron) + exc-corr energy : -0.5260632279E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009394704E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483762617E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455036869E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4200790147E+01 ( -0.87516E-01/electron) + V_Coul (planewave) : 0.9196184058E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803087525E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476659964E+00 + + orbital energies: + 0.6143837E+00 ( 16.718eV) + 0.5947838E+00 ( 16.185eV) + 0.5782051E+00 ( 15.734eV) + 0.5674644E+00 ( 15.442eV) + 0.5564620E+00 ( 15.142eV) + 0.5360526E+00 ( 14.587eV) + 0.5249567E+00 ( 14.285eV) + 0.5210087E+00 ( 14.177eV) + 0.4953247E+00 ( 13.479eV) + 0.4876980E+00 ( 13.271eV) + 0.4723933E+00 ( 12.855eV) + 0.4570430E+00 ( 12.437eV) + 0.4536286E+00 ( 12.344eV) + 0.4342596E+00 ( 11.817eV) + 0.4290410E+00 ( 11.675eV) + 0.4158397E+00 ( 11.316eV) + 0.4109447E+00 ( 11.182eV) + 0.3996409E+00 ( 10.875eV) + 0.3840766E+00 ( 10.451eV) + 0.3592484E+00 ( 9.776eV) + 0.3570666E+00 ( 9.716eV) + 0.3377587E+00 ( 9.191eV) + 0.3279814E+00 ( 8.925eV) + 0.3163822E+00 ( 8.609eV) + 0.2978341E+00 ( 8.105eV) + 0.2974020E+00 ( 8.093eV) + 0.2832233E+00 ( 7.707eV) + 0.2783338E+00 ( 7.574eV) + 0.2528266E+00 ( 6.880eV) + 0.2272511E+00 ( 6.184eV) + 0.2057825E+00 ( 5.600eV) + 0.2021372E+00 ( 5.500eV) + 0.1884892E+00 ( 5.129eV) + 0.1731037E+00 ( 4.710eV) + 0.1586751E+00 ( 4.318eV) + 0.1361763E+00 ( 3.706eV) + -0.7337908E-01 ( -1.997eV) + -0.7764224E-01 ( -2.113eV) + -0.1294925E+00 ( -3.524eV) + -0.1513976E+00 ( -4.120eV) + -0.1520940E+00 ( -4.139eV) + -0.1760204E+00 ( -4.790eV) + -0.1816844E+00 ( -4.944eV) + -0.2469938E+00 ( -6.721eV) + -0.2515325E+00 ( -6.845eV) + -0.2813311E+00 ( -7.655eV) + -0.3033980E+00 ( -8.256eV) + -0.4065386E+00 ( -11.063eV) + + Total PSPW energy : -0.2088930882E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306014E+01 + main loop : 0.867522E+01 + epilogue : 0.366940E-01 + total : 0.117721E+02 + cputime/step: 0.160652E+00 ( 54 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.671918E-01 0.124429E-02 + dot products : 0.170748E+01 0.316200E-01 + geodesic : 0.145859E+01 0.270110E-01 + ffm_dgemm : 0.291668E+00 0.540125E-02 + fmf_dgemm : 0.120228E+01 0.222644E-01 + m_diagonalize : 0.289598E-01 0.536292E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.190193E+00 0.352209E-02 + local pseudopotentials : 0.566959E-03 0.104992E-04 + non-local pseudopotentials : 0.229639E+01 0.425258E-01 + hartree potentials : 0.840187E-02 0.155590E-03 + ion-ion interaction : 0.884826E+00 0.163857E-01 + structure factors : 0.721045E-01 0.133527E-02 + phase factors : 0.629425E-04 0.116560E-05 + masking and packing : 0.246438E+00 0.456367E-02 + queue fft : 0.249842E+01 0.462671E-01 + queue fft (serial) : 0.133890E+01 0.247944E-01 + queue fft (message passing): 0.949010E+00 0.175743E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:38:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:38:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.777 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497383 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:38:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089069655E+03 -0.62731E-06 0.39523E-04 + 20 -0.2089069667E+03 -0.79318E-08 0.30272E-07 + 30 -0.2089069667E+03 -0.75713E-09 0.45789E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:39:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089069667E+03 ( -0.99480E+01/ion) + total orbital energy: 0.2258943679E+02 ( 0.47061E+00/electron) + hartree energy : 0.4598560986E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5260675283E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009355196E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484008678E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455311590E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4220012909E+01 ( -0.87917E-01/electron) + V_Coul (planewave) : 0.9197121973E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803147877E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477809656E+00 + + orbital energies: + 0.6142858E+00 ( 16.716eV) + 0.5945417E+00 ( 16.178eV) + 0.5783278E+00 ( 15.737eV) + 0.5672283E+00 ( 15.435eV) + 0.5562136E+00 ( 15.135eV) + 0.5353604E+00 ( 14.568eV) + 0.5245268E+00 ( 14.273eV) + 0.5206950E+00 ( 14.169eV) + 0.4951719E+00 ( 13.474eV) + 0.4877074E+00 ( 13.271eV) + 0.4720380E+00 ( 12.845eV) + 0.4567680E+00 ( 12.429eV) + 0.4535525E+00 ( 12.342eV) + 0.4339997E+00 ( 11.810eV) + 0.4291338E+00 ( 11.677eV) + 0.4155850E+00 ( 11.309eV) + 0.4108042E+00 ( 11.179eV) + 0.3994649E+00 ( 10.870eV) + 0.3839661E+00 ( 10.448eV) + 0.3590350E+00 ( 9.770eV) + 0.3568205E+00 ( 9.710eV) + 0.3374990E+00 ( 9.184eV) + 0.3278197E+00 ( 8.920eV) + 0.3161212E+00 ( 8.602eV) + 0.2975078E+00 ( 8.096eV) + 0.2972986E+00 ( 8.090eV) + 0.2830965E+00 ( 7.704eV) + 0.2783710E+00 ( 7.575eV) + 0.2528732E+00 ( 6.881eV) + 0.2271022E+00 ( 6.180eV) + 0.2057048E+00 ( 5.598eV) + 0.2019630E+00 ( 5.496eV) + 0.1883036E+00 ( 5.124eV) + 0.1728665E+00 ( 4.704eV) + 0.1584787E+00 ( 4.312eV) + 0.1359662E+00 ( 3.700eV) + -0.7334007E-01 ( -1.996eV) + -0.7760369E-01 ( -2.112eV) + -0.1295066E+00 ( -3.524eV) + -0.1513940E+00 ( -4.120eV) + -0.1521154E+00 ( -4.139eV) + -0.1760583E+00 ( -4.791eV) + -0.1817720E+00 ( -4.946eV) + -0.2469549E+00 ( -6.720eV) + -0.2515001E+00 ( -6.844eV) + -0.2812868E+00 ( -7.654eV) + -0.3034107E+00 ( -8.256eV) + -0.4065377E+00 ( -11.063eV) + + Total PSPW energy : -0.2089069667E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304422E+01 + main loop : 0.930553E+01 + epilogue : 0.369849E-01 + total : 0.123867E+02 + cputime/step: 0.157721E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.725739E-01 0.123007E-02 + dot products : 0.190071E+01 0.322154E-01 + geodesic : 0.169187E+01 0.286757E-01 + ffm_dgemm : 0.312321E+00 0.529358E-02 + fmf_dgemm : 0.127248E+01 0.215674E-01 + m_diagonalize : 0.306115E-01 0.518839E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208163E+00 0.352818E-02 + local pseudopotentials : 0.592947E-03 0.100499E-04 + non-local pseudopotentials : 0.239743E+01 0.406345E-01 + hartree potentials : 0.928164E-02 0.157316E-03 + ion-ion interaction : 0.884698E+00 0.149949E-01 + structure factors : 0.745773E-01 0.126402E-02 + phase factors : 0.598431E-04 0.101429E-05 + masking and packing : 0.268900E+00 0.455763E-02 + queue fft : 0.268001E+01 0.454240E-01 + queue fft (serial) : 0.145445E+01 0.246517E-01 + queue fft (message passing): 0.997025E+00 0.168987E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:39:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:39:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995898192668 48.00000000000001 4.1018073318355164E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.271 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.118 gamma= 92.746 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62505672 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:39:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089006274E+03 -0.23896E-06 0.23936E-04 + 20 -0.2089006278E+03 -0.38249E-08 0.15383E-07 + 30 -0.2089006278E+03 -0.71660E-09 0.12240E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:39:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089006278E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257875418E+02 ( 0.47039E+00/electron) + hartree energy : 0.4597138477E+02 ( 0.95774E+00/electron) + exc-corr energy : -0.5260314444E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009315413E+03 ( -0.95682E+01/ion) + + kinetic (planewave) : 0.1483736205E+03 ( 0.30911E+01/electron) + V_local (planewave) : -0.1455014903E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4209457056E+01 ( -0.87697E-01/electron) + V_Coul (planewave) : 0.9194276954E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6802668853E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478250102E+00 + + orbital energies: + 0.6142396E+00 ( 16.714eV) + 0.5943239E+00 ( 16.173eV) + 0.5784144E+00 ( 15.740eV) + 0.5673133E+00 ( 15.438eV) + 0.5561011E+00 ( 15.132eV) + 0.5352918E+00 ( 14.566eV) + 0.5244255E+00 ( 14.270eV) + 0.5205248E+00 ( 14.164eV) + 0.4951604E+00 ( 13.474eV) + 0.4876080E+00 ( 13.269eV) + 0.4718688E+00 ( 12.840eV) + 0.4566195E+00 ( 12.425eV) + 0.4535952E+00 ( 12.343eV) + 0.4338753E+00 ( 11.806eV) + 0.4291221E+00 ( 11.677eV) + 0.4153616E+00 ( 11.303eV) + 0.4106929E+00 ( 11.176eV) + 0.3993368E+00 ( 10.867eV) + 0.3838271E+00 ( 10.445eV) + 0.3589005E+00 ( 9.766eV) + 0.3566100E+00 ( 9.704eV) + 0.3374510E+00 ( 9.183eV) + 0.3277094E+00 ( 8.917eV) + 0.3159293E+00 ( 8.597eV) + 0.2974084E+00 ( 8.093eV) + 0.2972642E+00 ( 8.089eV) + 0.2830030E+00 ( 7.701eV) + 0.2783248E+00 ( 7.574eV) + 0.2527825E+00 ( 6.879eV) + 0.2271516E+00 ( 6.181eV) + 0.2056319E+00 ( 5.596eV) + 0.2019072E+00 ( 5.494eV) + 0.1881706E+00 ( 5.120eV) + 0.1727180E+00 ( 4.700eV) + 0.1582939E+00 ( 4.307eV) + 0.1357929E+00 ( 3.695eV) + -0.7350685E-01 ( -2.000eV) + -0.7777993E-01 ( -2.117eV) + -0.1296704E+00 ( -3.529eV) + -0.1515899E+00 ( -4.125eV) + -0.1523513E+00 ( -4.146eV) + -0.1762158E+00 ( -4.795eV) + -0.1819821E+00 ( -4.952eV) + -0.2470890E+00 ( -6.724eV) + -0.2516347E+00 ( -6.847eV) + -0.2813881E+00 ( -7.657eV) + -0.3035304E+00 ( -8.260eV) + -0.4066358E+00 ( -11.065eV) + + Total PSPW energy : -0.2089006278E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306295E+01 + main loop : 0.875953E+01 + epilogue : 0.363300E-01 + total : 0.118588E+02 + cputime/step: 0.159264E+00 ( 55 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.684454E-01 0.124446E-02 + dot products : 0.174633E+01 0.317514E-01 + geodesic : 0.146790E+01 0.266891E-01 + ffm_dgemm : 0.291572E+00 0.530131E-02 + fmf_dgemm : 0.121122E+01 0.220222E-01 + m_diagonalize : 0.286973E-01 0.521768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.193889E+00 0.352526E-02 + local pseudopotentials : 0.585079E-03 0.106378E-04 + non-local pseudopotentials : 0.233655E+01 0.424827E-01 + hartree potentials : 0.866699E-02 0.157582E-03 + ion-ion interaction : 0.884715E+00 0.160857E-01 + structure factors : 0.732083E-01 0.133106E-02 + phase factors : 0.698566E-04 0.127012E-05 + masking and packing : 0.250166E+00 0.454848E-02 + queue fft : 0.252478E+01 0.459051E-01 + queue fft (serial) : 0.135481E+01 0.246329E-01 + queue fft (message passing): 0.955193E+00 0.173671E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:39:20 2011 <<< +warning: line search wanted E= -208.899970 found E= -208.895489 Flipped sign to alpha=-0.01 + + -------- + Step 196 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06240949 5.24357894 3.33549013 + 2 Si 14.0000 4.11495892 5.44149788 7.50558976 + 3 Si 14.0000 1.09437147 9.73251581 4.37910992 + 4 Si 14.0000 4.08299694 0.95256101 6.46196997 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79827979 7.61429570 8.96553636 + 7 Mg 12.0000 4.37908862 3.07078112 1.87554353 + 8 O 8.0000 1.00221329 8.18806346 1.87115346 + 9 O 8.0000 4.17515512 2.49701336 8.96992643 + 10 O 8.0000 3.57174469 6.66247935 4.34323063 + 11 O 8.0000 1.60562373 4.02259748 6.49784926 + 12 O 8.0000 1.60393554 4.40138274 0.47351865 + 13 O 8.0000 3.57343288 6.28369408 10.36756124 + 14 O 8.0000 1.71980071 1.35499780 2.72423669 + 15 O 8.0000 3.45756770 9.33007903 8.11684320 + 16 O 8.0000 4.50981822 10.30220414 3.95737224 + 17 O 8.0000 0.66755019 0.38287268 6.88370765 + 18 O 8.0000 -0.01947156 7.30330917 5.85438726 + 19 O 8.0000 5.19683997 3.38176765 4.98669263 + 20 H 1.0000 4.44170349 7.11617141 2.63795506 + 21 H 1.0000 0.73566492 3.56890542 8.20312483 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.777 + omega= 727.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:39:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.111 gamma= 92.777 + omega= 727.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1672 waves 1672 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497383 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:39:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089069662E+03 -0.28835E-06 0.24142E-04 + 20 -0.2089069667E+03 -0.41864E-08 0.18219E-07 + 30 -0.2089069667E+03 -0.80229E-09 0.13737E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:39:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089069667E+03 ( -0.99480E+01/ion) + total orbital energy: 0.2258943813E+02 ( 0.47061E+00/electron) + hartree energy : 0.4598561096E+02 ( 0.95803E+00/electron) + exc-corr energy : -0.5260675317E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009355196E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484008650E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455311658E+03 ( -0.30319E+01/electron) + V_nl (planewave) : -0.4220004138E+01 ( -0.87917E-01/electron) + V_Coul (planewave) : 0.9197122192E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803147886E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477809538E+00 + + orbital energies: + 0.6142860E+00 ( 16.716eV) + 0.5945413E+00 ( 16.178eV) + 0.5783278E+00 ( 15.737eV) + 0.5672282E+00 ( 15.435eV) + 0.5562138E+00 ( 15.135eV) + 0.5353602E+00 ( 14.568eV) + 0.5245269E+00 ( 14.273eV) + 0.5206950E+00 ( 14.169eV) + 0.4951721E+00 ( 13.474eV) + 0.4877076E+00 ( 13.271eV) + 0.4720382E+00 ( 12.845eV) + 0.4567680E+00 ( 12.429eV) + 0.4535522E+00 ( 12.342eV) + 0.4339998E+00 ( 11.810eV) + 0.4291338E+00 ( 11.677eV) + 0.4155846E+00 ( 11.309eV) + 0.4108041E+00 ( 11.179eV) + 0.3994646E+00 ( 10.870eV) + 0.3839659E+00 ( 10.448eV) + 0.3590354E+00 ( 9.770eV) + 0.3568202E+00 ( 9.710eV) + 0.3374991E+00 ( 9.184eV) + 0.3278199E+00 ( 8.921eV) + 0.3161208E+00 ( 8.602eV) + 0.2975077E+00 ( 8.096eV) + 0.2972985E+00 ( 8.090eV) + 0.2830968E+00 ( 7.704eV) + 0.2783710E+00 ( 7.575eV) + 0.2528732E+00 ( 6.881eV) + 0.2271023E+00 ( 6.180eV) + 0.2057050E+00 ( 5.598eV) + 0.2019630E+00 ( 5.496eV) + 0.1883037E+00 ( 5.124eV) + 0.1728670E+00 ( 4.704eV) + 0.1584790E+00 ( 4.312eV) + 0.1359665E+00 ( 3.700eV) + -0.7334029E-01 ( -1.996eV) + -0.7760364E-01 ( -2.112eV) + -0.1295069E+00 ( -3.524eV) + -0.1513942E+00 ( -4.120eV) + -0.1521157E+00 ( -4.139eV) + -0.1760580E+00 ( -4.791eV) + -0.1817717E+00 ( -4.946eV) + -0.2469552E+00 ( -6.720eV) + -0.2514998E+00 ( -6.844eV) + -0.2812868E+00 ( -7.654eV) + -0.3034106E+00 ( -8.256eV) + -0.4065373E+00 ( -11.063eV) + + Total PSPW energy : -0.2089069667E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00042 -0.00527 0.01015 ) + 2 Si ( -0.00042 0.00527 -0.01015 ) + 3 Si ( 0.00214 0.00559 -0.00525 ) + 4 Si ( -0.00214 -0.00559 0.00525 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01083 0.00292 -0.00065 ) + 7 Mg ( 0.01083 -0.00292 0.00065 ) + 8 O ( 0.01623 0.00210 0.00531 ) + 9 O ( -0.01623 -0.00210 -0.00531 ) + 10 O ( 0.00827 -0.00070 0.00096 ) + 11 O ( -0.00827 0.00070 -0.00096 ) + 12 O ( 0.00223 -0.02034 -0.00791 ) + 13 O ( -0.00223 0.02034 0.00791 ) + 14 O ( 0.00344 -0.00237 0.02028 ) + 15 O ( -0.00344 0.00237 -0.02028 ) + 16 O ( -0.04040 -0.01982 0.02383 ) + 17 O ( 0.04040 0.01982 -0.02383 ) + 18 O ( 0.00825 0.00360 -0.01611 ) + 19 O ( -0.00825 -0.00360 0.01611 ) + 20 H ( 0.00348 0.01079 -0.00482 ) + 21 H ( -0.00348 -0.01079 0.00482 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.967625E-01 + |F|/nion = 0.460774E-02 + max|Fatom|= 0.509185E-01 ( 2.618eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04728 0.03218 -0.03166 ) + ( 0.04708 0.02083 -0.02491 ) + ( -0.02672 -0.01966 0.07759 ) + =================================================== + |S| = 0.12110E+00 + pressure = 0.486E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04150 + dE/db = 0.02051 + dE/dc = 0.08102 + dE/dalpha = 0.25965 + dE/dbeta = 0.21663 + dE/dgamma = -0.32328 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304373E+01 + main loop : 0.132522E+02 + epilogue : 0.375869E-01 + total : 0.163335E+02 + cputime/step: 0.236646E+00 ( 56 evalulations, 24 linesearches) + + +Time spent doing total step + FFTs : 0.962706E-01 0.171912E-02 + dot products : 0.192299E+01 0.343391E-01 + geodesic : 0.154925E+01 0.276652E-01 + ffm_dgemm : 0.290475E+00 0.518706E-02 + fmf_dgemm : 0.116363E+01 0.207791E-01 + m_diagonalize : 0.287042E-01 0.512574E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.197708E+00 0.353049E-02 + local pseudopotentials : 0.435805E-02 0.778224E-04 + non-local pseudopotentials : 0.251736E+01 0.449528E-01 + hartree potentials : 0.869584E-02 0.155283E-03 + ion-ion interaction : 0.182994E+01 0.326775E-01 + structure factors : 0.866950E-01 0.154812E-02 + phase factors : 0.619888E-04 0.110694E-05 + masking and packing : 0.278455E+00 0.497241E-02 + queue fft : 0.253823E+01 0.453255E-01 + queue fft (serial) : 0.139275E+01 0.248705E-01 + queue fft (message passing): 0.937818E+00 0.167468E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:39:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 196 -208.90696674 -7.5D-03 0.28969 0.10335 0.00023 0.00175 16280.6 + ok ok + + Forcing step in negative mode 1 eval=-3.0D+03 grad=-6.2D-02 step= 9.0D-03 + Forcing step in negative mode 2 eval=-3.1D+00 grad=-2.6D-02 step= 9.0D-03 + Restricting large step in mode 3 eval= 1.3D-01 step=-3.7D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:39:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962830578443 47.99999999999999 3.7169421557337046E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.530 -0.345 0.844 > + a2=< -0.083 10.951 0.042 > + a3=< -1.282 0.010 9.959 > + reciprocal: b1=< 0.947 0.007 0.122 > + b2=< 0.030 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.593 b= 10.952 c= 10.041 + alpha= 89.673 beta= 89.979 gamma= 93.405 + omega= 723.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62330410 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:39:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088870187E+03 -0.59241E-04 0.75177E-02 + 20 -0.2088871308E+03 -0.82818E-06 0.37986E-05 + 30 -0.2088871325E+03 -0.19041E-07 0.55276E-07 + 40 -0.2088871325E+03 -0.67548E-09 0.78726E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:39:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088871325E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2281997789E+02 ( 0.47542E+00/electron) + hartree energy : 0.4613206247E+02 ( 0.96108E+00/electron) + exc-corr energy : -0.5265143470E+02 ( -0.10969E+01/electron) + ion-ion energy : -0.2010137825E+03 ( -0.95721E+01/ion) + + kinetic (planewave) : 0.1485832039E+03 ( 0.30955E+01/electron) + V_local (planewave) : -0.1457178572E+03 ( -0.30358E+01/electron) + V_nl (planewave) : -0.4219324477E+01 ( -0.87903E-01/electron) + V_Coul (planewave) : 0.9226412493E+02 ( 0.19222E+01/electron) + V_xc. (planewave) : -0.6809016929E+02 ( -0.14185E+01/electron) + Virial Coefficient : -0.8464161676E+00 + + orbital energies: + 0.6174274E+00 ( 16.801eV) + 0.5985559E+00 ( 16.288eV) + 0.5795709E+00 ( 15.771eV) + 0.5688252E+00 ( 15.479eV) + 0.5591316E+00 ( 15.215eV) + 0.5360039E+00 ( 14.586eV) + 0.5283035E+00 ( 14.376eV) + 0.5239938E+00 ( 14.259eV) + 0.4989244E+00 ( 13.577eV) + 0.4910411E+00 ( 13.362eV) + 0.4770155E+00 ( 12.980eV) + 0.4602835E+00 ( 12.525eV) + 0.4545471E+00 ( 12.369eV) + 0.4383396E+00 ( 11.928eV) + 0.4294286E+00 ( 11.685eV) + 0.4195454E+00 ( 11.417eV) + 0.4124851E+00 ( 11.224eV) + 0.4029707E+00 ( 10.965eV) + 0.3864266E+00 ( 10.515eV) + 0.3621717E+00 ( 9.855eV) + 0.3608221E+00 ( 9.819eV) + 0.3392711E+00 ( 9.232eV) + 0.3306994E+00 ( 8.999eV) + 0.3193407E+00 ( 8.690eV) + 0.2993509E+00 ( 8.146eV) + 0.2990864E+00 ( 8.139eV) + 0.2844645E+00 ( 7.741eV) + 0.2793764E+00 ( 7.602eV) + 0.2544879E+00 ( 6.925eV) + 0.2295278E+00 ( 6.246eV) + 0.2081194E+00 ( 5.663eV) + 0.2031539E+00 ( 5.528eV) + 0.1905411E+00 ( 5.185eV) + 0.1752713E+00 ( 4.769eV) + 0.1608546E+00 ( 4.377eV) + 0.1388417E+00 ( 3.778eV) + -0.7150771E-01 ( -1.946eV) + -0.7526255E-01 ( -2.048eV) + -0.1271392E+00 ( -3.460eV) + -0.1487717E+00 ( -4.048eV) + -0.1488785E+00 ( -4.051eV) + -0.1739107E+00 ( -4.732eV) + -0.1785117E+00 ( -4.858eV) + -0.2458846E+00 ( -6.691eV) + -0.2503255E+00 ( -6.812eV) + -0.2803628E+00 ( -7.629eV) + -0.3019487E+00 ( -8.217eV) + -0.4057084E+00 ( -11.040eV) + + Total PSPW energy : -0.2088871325E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306249E+01 + main loop : 0.125966E+02 + epilogue : 0.369539E-01 + total : 0.156960E+02 + cputime/step: 0.148195E+00 ( 85 evalulations, 38 linesearches) + + +Time spent doing total step + FFTs : 0.101376E+00 0.119266E-02 + dot products : 0.244685E+01 0.287865E-01 + geodesic : 0.230713E+01 0.271427E-01 + ffm_dgemm : 0.447412E+00 0.526367E-02 + fmf_dgemm : 0.177716E+01 0.209078E-01 + m_diagonalize : 0.442903E-01 0.521062E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.300224E+00 0.353204E-02 + local pseudopotentials : 0.571012E-03 0.671779E-05 + non-local pseudopotentials : 0.318102E+01 0.374238E-01 + hartree potentials : 0.124404E-01 0.146358E-03 + ion-ion interaction : 0.117966E+01 0.138783E-01 + structure factors : 0.974839E-01 0.114687E-02 + phase factors : 0.619888E-04 0.729280E-06 + masking and packing : 0.366953E+00 0.431710E-02 + queue fft : 0.374683E+01 0.440804E-01 + queue fft (serial) : 0.209342E+01 0.246285E-01 + queue fft (message passing): 0.135172E+01 0.159025E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:39:52 2011 <<< + Line search: + step= 0.24 grad=-3.9D-02 hess= 5.2D-01 energy= -208.887133 mode=bracket + new step= 0.04 predicted energy= -208.907692 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:39:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.552 -0.286 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.612 b= 10.955 c= 10.043 + alpha= 89.700 beta= 90.090 gamma= 92.876 + omega= 726.5 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62470307 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:39:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088957406E+03 -0.42377E-04 0.53686E-02 + 20 -0.2088958214E+03 -0.63113E-06 0.26627E-05 + 30 -0.2088958226E+03 -0.14739E-07 0.41867E-07 + 40 -0.2088958227E+03 -0.83038E-09 0.56678E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:40:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088958227E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262759625E+02 ( 0.47141E+00/electron) + hartree energy : 0.4600117249E+02 ( 0.95836E+00/electron) + exc-corr energy : -0.5261222282E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009486652E+03 ( -0.95690E+01/ion) + + kinetic (planewave) : 0.1484105383E+03 ( 0.30919E+01/electron) + V_local (planewave) : -0.1455366897E+03 ( -0.30320E+01/electron) + V_nl (planewave) : -0.4209955717E+01 ( -0.87707E-01/electron) + V_Coul (planewave) : 0.9200234497E+02 ( 0.19167E+01/electron) + V_xc. (planewave) : -0.6803864157E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8475337633E+00 + + orbital energies: + 0.6147428E+00 ( 16.728eV) + 0.5952040E+00 ( 16.196eV) + 0.5783505E+00 ( 15.738eV) + 0.5674001E+00 ( 15.440eV) + 0.5567507E+00 ( 15.150eV) + 0.5360264E+00 ( 14.586eV) + 0.5253252E+00 ( 14.295eV) + 0.5213539E+00 ( 14.187eV) + 0.4957308E+00 ( 13.490eV) + 0.4880949E+00 ( 13.282eV) + 0.4728838E+00 ( 12.868eV) + 0.4573960E+00 ( 12.446eV) + 0.4537564E+00 ( 12.347eV) + 0.4347020E+00 ( 11.829eV) + 0.4291137E+00 ( 11.677eV) + 0.4162886E+00 ( 11.328eV) + 0.4111206E+00 ( 11.187eV) + 0.4000542E+00 ( 10.886eV) + 0.3843285E+00 ( 10.458eV) + 0.3595781E+00 ( 9.785eV) + 0.3574871E+00 ( 9.728eV) + 0.3379168E+00 ( 9.195eV) + 0.3282917E+00 ( 8.933eV) + 0.3167303E+00 ( 8.619eV) + 0.2979554E+00 ( 8.108eV) + 0.2975865E+00 ( 8.098eV) + 0.2833615E+00 ( 7.711eV) + 0.2784447E+00 ( 7.577eV) + 0.2530254E+00 ( 6.885eV) + 0.2275139E+00 ( 6.191eV) + 0.2059657E+00 ( 5.605eV) + 0.2022293E+00 ( 5.503eV) + 0.1887342E+00 ( 5.136eV) + 0.1733439E+00 ( 4.717eV) + 0.1589310E+00 ( 4.325eV) + 0.1364887E+00 ( 3.714eV) + -0.7312150E-01 ( -1.990eV) + -0.7733738E-01 ( -2.104eV) + -0.1291865E+00 ( -3.515eV) + -0.1510655E+00 ( -4.111eV) + -0.1516747E+00 ( -4.127eV) + -0.1757404E+00 ( -4.782eV) + -0.1812880E+00 ( -4.933eV) + -0.2468167E+00 ( -6.716eV) + -0.2513624E+00 ( -6.840eV) + -0.2812003E+00 ( -7.652eV) + -0.3032001E+00 ( -8.251eV) + -0.4064160E+00 ( -11.059eV) + + Total PSPW energy : -0.2088958227E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304906E+01 + main loop : 0.135565E+02 + epilogue : 0.376749E-01 + total : 0.166432E+02 + cputime/step: 0.161387E+00 ( 84 evalulations, 37 linesearches) + + +Time spent doing total step + FFTs : 0.102393E+00 0.121896E-02 + dot products : 0.277368E+01 0.330200E-01 + geodesic : 0.257665E+01 0.306744E-01 + ffm_dgemm : 0.450774E+00 0.536636E-02 + fmf_dgemm : 0.196316E+01 0.233710E-01 + m_diagonalize : 0.435696E-01 0.518685E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.296121E+00 0.352525E-02 + local pseudopotentials : 0.609875E-03 0.726041E-05 + non-local pseudopotentials : 0.358868E+01 0.427224E-01 + hartree potentials : 0.133519E-01 0.158951E-03 + ion-ion interaction : 0.117986E+01 0.140460E-01 + structure factors : 0.103746E+00 0.123508E-02 + phase factors : 0.631809E-04 0.752154E-06 + masking and packing : 0.390052E+00 0.464348E-02 + queue fft : 0.387922E+01 0.461811E-01 + queue fft (serial) : 0.207833E+01 0.247420E-01 + queue fft (message passing): 0.147527E+01 0.175627E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:40:08 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:40:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995857164276 48.00000000000000 4.1428357242523361E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.802 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490590 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:40:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996453E+03 -0.12929E-05 0.11214E-03 + 20 -0.2088996478E+03 -0.17965E-07 0.87099E-07 + 30 -0.2088996478E+03 -0.37454E-09 0.13055E-08 + 40 -0.2088996478E+03 -0.34549E-09 0.16294E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:40:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996478E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260005235E+02 ( 0.47083E+00/electron) + hartree energy : 0.4598572436E+02 ( 0.95804E+00/electron) + exc-corr energy : -0.5260724326E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009388331E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483927848E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455199403E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4212140343E+01 ( -0.87753E-01/electron) + V_Coul (planewave) : 0.9197144871E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803210052E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477011374E+00 + + orbital energies: + 0.6144391E+00 ( 16.720eV) + 0.5947466E+00 ( 16.184eV) + 0.5782899E+00 ( 15.736eV) + 0.5673072E+00 ( 15.437eV) + 0.5564603E+00 ( 15.142eV) + 0.5358448E+00 ( 14.581eV) + 0.5248055E+00 ( 14.281eV) + 0.5208907E+00 ( 14.174eV) + 0.4953383E+00 ( 13.479eV) + 0.4877109E+00 ( 13.271eV) + 0.4721213E+00 ( 12.847eV) + 0.4568913E+00 ( 12.433eV) + 0.4536286E+00 ( 12.344eV) + 0.4342034E+00 ( 11.815eV) + 0.4290438E+00 ( 11.675eV) + 0.4158219E+00 ( 11.315eV) + 0.4109438E+00 ( 11.182eV) + 0.3995691E+00 ( 10.873eV) + 0.3840550E+00 ( 10.451eV) + 0.3591948E+00 ( 9.774eV) + 0.3569903E+00 ( 9.714eV) + 0.3376394E+00 ( 9.188eV) + 0.3278943E+00 ( 8.923eV) + 0.3163373E+00 ( 8.608eV) + 0.2977735E+00 ( 8.103eV) + 0.2973983E+00 ( 8.093eV) + 0.2832347E+00 ( 7.707eV) + 0.2783481E+00 ( 7.574eV) + 0.2528713E+00 ( 6.881eV) + 0.2272036E+00 ( 6.183eV) + 0.2057839E+00 ( 5.600eV) + 0.2020837E+00 ( 5.499eV) + 0.1884632E+00 ( 5.128eV) + 0.1729686E+00 ( 4.707eV) + 0.1586549E+00 ( 4.317eV) + 0.1361420E+00 ( 3.705eV) + -0.7332103E-01 ( -1.995eV) + -0.7757579E-01 ( -2.111eV) + -0.1294654E+00 ( -3.523eV) + -0.1513517E+00 ( -4.119eV) + -0.1520444E+00 ( -4.137eV) + -0.1759939E+00 ( -4.789eV) + -0.1816692E+00 ( -4.944eV) + -0.2469600E+00 ( -6.720eV) + -0.2515095E+00 ( -6.844eV) + -0.2812891E+00 ( -7.654eV) + -0.3033695E+00 ( -8.255eV) + -0.4065177E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996478E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306104E+01 + main loop : 0.116043E+02 + epilogue : 0.371490E-01 + total : 0.147025E+02 + cputime/step: 0.158963E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.904372E-01 0.123887E-02 + dot products : 0.232985E+01 0.319157E-01 + geodesic : 0.198999E+01 0.272601E-01 + ffm_dgemm : 0.379082E+00 0.519291E-02 + fmf_dgemm : 0.157716E+01 0.216050E-01 + m_diagonalize : 0.366435E-01 0.501966E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.257542E+00 0.352797E-02 + local pseudopotentials : 0.597954E-03 0.819115E-05 + non-local pseudopotentials : 0.308627E+01 0.422776E-01 + hartree potentials : 0.114403E-01 0.156716E-03 + ion-ion interaction : 0.118003E+01 0.161648E-01 + structure factors : 0.977132E-01 0.133854E-02 + phase factors : 0.772476E-04 0.105819E-05 + masking and packing : 0.327266E+00 0.448310E-02 + queue fft : 0.334719E+01 0.458519E-01 + queue fft (serial) : 0.180048E+01 0.246642E-01 + queue fft (message passing): 0.126513E+01 0.173305E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:40:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:40:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995891006709 48.00000000000001 4.1089932913962457E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.558 -0.272 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.617 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.117 gamma= 92.753 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62504191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:40:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089007096E+03 -0.80984E-06 0.67049E-04 + 20 -0.2089007110E+03 -0.98732E-08 0.46432E-07 + 30 -0.2089007111E+03 -0.88586E-09 0.47782E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:40:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089007111E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258072490E+02 ( 0.47043E+00/electron) + hartree energy : 0.4597293374E+02 ( 0.95777E+00/electron) + exc-corr energy : -0.5260359273E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009321881E+03 ( -0.95682E+01/ion) + + kinetic (planewave) : 0.1483759078E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1455038997E+03 ( -0.30313E+01/electron) + V_nl (planewave) : -0.4209872120E+01 ( -0.87706E-01/electron) + V_Coul (planewave) : 0.9194586747E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6802727855E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478140741E+00 + + orbital energies: + 0.6142654E+00 ( 16.715eV) + 0.5943543E+00 ( 16.173eV) + 0.5784253E+00 ( 15.740eV) + 0.5673263E+00 ( 15.438eV) + 0.5561247E+00 ( 15.133eV) + 0.5352910E+00 ( 14.566eV) + 0.5244545E+00 ( 14.271eV) + 0.5205516E+00 ( 14.165eV) + 0.4951938E+00 ( 13.475eV) + 0.4876386E+00 ( 13.269eV) + 0.4719073E+00 ( 12.841eV) + 0.4566486E+00 ( 12.426eV) + 0.4536031E+00 ( 12.343eV) + 0.4339117E+00 ( 11.807eV) + 0.4291238E+00 ( 11.677eV) + 0.4153981E+00 ( 11.304eV) + 0.4107046E+00 ( 11.176eV) + 0.3993691E+00 ( 10.867eV) + 0.3838486E+00 ( 10.445eV) + 0.3589273E+00 ( 9.767eV) + 0.3566454E+00 ( 9.705eV) + 0.3374625E+00 ( 9.183eV) + 0.3277343E+00 ( 8.918eV) + 0.3159561E+00 ( 8.598eV) + 0.2974187E+00 ( 8.093eV) + 0.2972819E+00 ( 8.090eV) + 0.2830156E+00 ( 7.701eV) + 0.2783316E+00 ( 7.574eV) + 0.2527964E+00 ( 6.879eV) + 0.2271723E+00 ( 6.182eV) + 0.2056528E+00 ( 5.596eV) + 0.2019158E+00 ( 5.494eV) + 0.1881884E+00 ( 5.121eV) + 0.1727375E+00 ( 4.700eV) + 0.1583160E+00 ( 4.308eV) + 0.1358170E+00 ( 3.696eV) + -0.7348905E-01 ( -2.000eV) + -0.7775815E-01 ( -2.116eV) + -0.1296469E+00 ( -3.528eV) + -0.1515665E+00 ( -4.124eV) + -0.1523197E+00 ( -4.145eV) + -0.1761954E+00 ( -4.795eV) + -0.1819504E+00 ( -4.951eV) + -0.2470777E+00 ( -6.723eV) + -0.2516232E+00 ( -6.847eV) + -0.2813776E+00 ( -7.657eV) + -0.3035163E+00 ( -8.259eV) + -0.4066268E+00 ( -11.065eV) + + Total PSPW energy : -0.2089007111E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305848E+01 + main loop : 0.934621E+01 + epilogue : 0.377190E-01 + total : 0.124424E+02 + cputime/step: 0.158410E+00 ( 59 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.731800E-01 0.124034E-02 + dot products : 0.189365E+01 0.320958E-01 + geodesic : 0.162040E+01 0.274643E-01 + ffm_dgemm : 0.315193E+00 0.534225E-02 + fmf_dgemm : 0.130803E+01 0.221701E-01 + m_diagonalize : 0.309119E-01 0.523931E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.208090E+00 0.352695E-02 + local pseudopotentials : 0.607967E-03 0.103045E-04 + non-local pseudopotentials : 0.248935E+01 0.421924E-01 + hartree potentials : 0.927353E-02 0.157178E-03 + ion-ion interaction : 0.884586E+00 0.149930E-01 + structure factors : 0.753250E-01 0.127670E-02 + phase factors : 0.660419E-04 0.111936E-05 + masking and packing : 0.269312E+00 0.456460E-02 + queue fft : 0.270577E+01 0.458605E-01 + queue fft (serial) : 0.145309E+01 0.246286E-01 + queue fft (message passing): 0.102306E+01 0.173400E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:40:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:40:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995439975977 48.00000000000000 4.5600240227372524E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.802 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490590 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:40:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996497E+03 -0.79832E-06 0.65071E-04 + 20 -0.2088996512E+03 -0.94472E-08 0.45771E-07 + 30 -0.2088996512E+03 -0.82012E-09 0.43877E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:40:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996512E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260006938E+02 ( 0.47083E+00/electron) + hartree energy : 0.4598518101E+02 ( 0.95802E+00/electron) + exc-corr energy : -0.5260723801E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009393947E+03 ( -0.95685E+01/ion) + + kinetic (planewave) : 0.1483927771E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455188596E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4212116966E+01 ( -0.87752E-01/electron) + V_Coul (planewave) : 0.9197036202E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803209317E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477010147E+00 + + orbital energies: + 0.6144411E+00 ( 16.720eV) + 0.5947391E+00 ( 16.184eV) + 0.5782878E+00 ( 15.736eV) + 0.5673054E+00 ( 15.437eV) + 0.5564584E+00 ( 15.142eV) + 0.5358486E+00 ( 14.581eV) + 0.5248018E+00 ( 14.281eV) + 0.5209001E+00 ( 14.175eV) + 0.4953338E+00 ( 13.479eV) + 0.4877133E+00 ( 13.271eV) + 0.4721214E+00 ( 12.847eV) + 0.4568869E+00 ( 12.433eV) + 0.4536249E+00 ( 12.344eV) + 0.4342084E+00 ( 11.816eV) + 0.4290461E+00 ( 11.675eV) + 0.4158190E+00 ( 11.315eV) + 0.4109442E+00 ( 11.182eV) + 0.3995690E+00 ( 10.873eV) + 0.3840552E+00 ( 10.451eV) + 0.3591922E+00 ( 9.774eV) + 0.3569830E+00 ( 9.714eV) + 0.3376437E+00 ( 9.188eV) + 0.3278976E+00 ( 8.923eV) + 0.3163351E+00 ( 8.608eV) + 0.2977713E+00 ( 8.103eV) + 0.2973948E+00 ( 8.093eV) + 0.2832414E+00 ( 7.707eV) + 0.2783565E+00 ( 7.575eV) + 0.2528699E+00 ( 6.881eV) + 0.2272051E+00 ( 6.183eV) + 0.2057800E+00 ( 5.600eV) + 0.2020827E+00 ( 5.499eV) + 0.1884600E+00 ( 5.128eV) + 0.1729811E+00 ( 4.707eV) + 0.1586521E+00 ( 4.317eV) + 0.1361362E+00 ( 3.704eV) + -0.7332593E-01 ( -1.995eV) + -0.7757362E-01 ( -2.111eV) + -0.1294627E+00 ( -3.523eV) + -0.1513537E+00 ( -4.119eV) + -0.1520422E+00 ( -4.137eV) + -0.1759865E+00 ( -4.789eV) + -0.1816670E+00 ( -4.943eV) + -0.2469625E+00 ( -6.720eV) + -0.2515084E+00 ( -6.844eV) + -0.2812915E+00 ( -7.654eV) + -0.3033637E+00 ( -8.255eV) + -0.4065148E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996512E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305919E+01 + main loop : 0.941647E+01 + epilogue : 0.378320E-01 + total : 0.125135E+02 + cputime/step: 0.156941E+00 ( 60 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.739796E-01 0.123299E-02 + dot products : 0.189681E+01 0.316135E-01 + geodesic : 0.159161E+01 0.265269E-01 + ffm_dgemm : 0.315789E+00 0.526314E-02 + fmf_dgemm : 0.131642E+01 0.219404E-01 + m_diagonalize : 0.307200E-01 0.512000E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.211635E+00 0.352726E-02 + local pseudopotentials : 0.582933E-03 0.971556E-05 + non-local pseudopotentials : 0.253056E+01 0.421761E-01 + hartree potentials : 0.916719E-02 0.152787E-03 + ion-ion interaction : 0.884564E+00 0.147427E-01 + structure factors : 0.763645E-01 0.127274E-02 + phase factors : 0.689030E-04 0.114838E-05 + masking and packing : 0.270307E+00 0.450512E-02 + queue fft : 0.273995E+01 0.456659E-01 + queue fft (serial) : 0.147678E+01 0.246129E-01 + queue fft (message passing): 0.103190E+01 0.171984E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:40:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:40:48 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.106 gamma= 92.802 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62490590 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:40:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996576E+03 -0.29434E-08 0.76995E-06 + 20 -0.2088996576E+03 -0.73150E-09 0.49253E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:40:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996576E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260009613E+02 ( 0.47084E+00/electron) + hartree energy : 0.4598408713E+02 ( 0.95800E+00/electron) + exc-corr energy : -0.5260722391E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009405170E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483927423E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455166797E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4212066434E+01 ( -0.87751E-01/electron) + V_Coul (planewave) : 0.9196817426E+02 ( 0.19160E+01/electron) + V_xc. (planewave) : -0.6803207429E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477007987E+00 + + orbital energies: + 0.6144448E+00 ( 16.720eV) + 0.5947243E+00 ( 16.183eV) + 0.5782831E+00 ( 15.736eV) + 0.5673016E+00 ( 15.437eV) + 0.5564542E+00 ( 15.142eV) + 0.5358560E+00 ( 14.581eV) + 0.5247942E+00 ( 14.280eV) + 0.5209183E+00 ( 14.175eV) + 0.4953248E+00 ( 13.479eV) + 0.4877172E+00 ( 13.272eV) + 0.4721218E+00 ( 12.847eV) + 0.4568784E+00 ( 12.432eV) + 0.4536177E+00 ( 12.344eV) + 0.4342183E+00 ( 11.816eV) + 0.4290506E+00 ( 11.675eV) + 0.4158136E+00 ( 11.315eV) + 0.4109449E+00 ( 11.182eV) + 0.3995690E+00 ( 10.873eV) + 0.3840557E+00 ( 10.451eV) + 0.3591867E+00 ( 9.774eV) + 0.3569685E+00 ( 9.714eV) + 0.3376520E+00 ( 9.188eV) + 0.3279041E+00 ( 8.923eV) + 0.3163308E+00 ( 8.608eV) + 0.2977668E+00 ( 8.103eV) + 0.2973879E+00 ( 8.092eV) + 0.2832546E+00 ( 7.708eV) + 0.2783736E+00 ( 7.575eV) + 0.2528673E+00 ( 6.881eV) + 0.2272080E+00 ( 6.183eV) + 0.2057725E+00 ( 5.599eV) + 0.2020805E+00 ( 5.499eV) + 0.1884537E+00 ( 5.128eV) + 0.1730059E+00 ( 4.708eV) + 0.1586466E+00 ( 4.317eV) + 0.1361244E+00 ( 3.704eV) + -0.7333603E-01 ( -1.996eV) + -0.7757009E-01 ( -2.111eV) + -0.1294571E+00 ( -3.523eV) + -0.1513575E+00 ( -4.119eV) + -0.1520374E+00 ( -4.137eV) + -0.1759720E+00 ( -4.788eV) + -0.1816629E+00 ( -4.943eV) + -0.2469669E+00 ( -6.720eV) + -0.2515064E+00 ( -6.844eV) + -0.2812968E+00 ( -7.655eV) + -0.3033520E+00 ( -8.255eV) + -0.4065092E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996576E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223854E+00 + main loop : 0.508373E+01 + epilogue : 0.367839E-01 + total : 0.534437E+01 + cputime/step: 0.163991E+00 ( 31 evalulations, 13 linesearches) + + +Time spent doing total step + FFTs : 0.391982E-01 0.126446E-02 + dot products : 0.100218E+01 0.323282E-01 + geodesic : 0.829186E+00 0.267479E-01 + ffm_dgemm : 0.159320E+00 0.513935E-02 + fmf_dgemm : 0.654069E+00 0.210990E-01 + m_diagonalize : 0.158434E-01 0.511077E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109287E+00 0.352537E-02 + local pseudopotentials : 0.612974E-03 0.197734E-04 + non-local pseudopotentials : 0.134171E+01 0.432810E-01 + hartree potentials : 0.474954E-02 0.153211E-03 + ion-ion interaction : 0.589912E+00 0.190294E-01 + structure factors : 0.455787E-01 0.147028E-02 + phase factors : 0.882149E-04 0.284564E-05 + masking and packing : 0.146558E+00 0.472768E-02 + queue fft : 0.141890E+01 0.457708E-01 + queue fft (serial) : 0.763867E+00 0.246409E-01 + queue fft (message passing): 0.535383E+00 0.172704E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:40:53 2011 <<< +warning: line search wanted E= -208.907692 found E= -208.895823 Giving up search, set alpha= 0.00 + + -------- + Step 197 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06242761 5.24310277 3.33571780 + 2 Si 14.0000 4.11469161 5.44059612 7.50542870 + 3 Si 14.0000 1.09446485 9.73215438 4.37904765 + 4 Si 14.0000 4.08265436 0.95154451 6.46209885 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79828703 7.61388299 8.96551312 + 7 Mg 12.0000 4.37883219 3.06981590 1.87563338 + 8 O 8.0000 1.00222197 8.18766449 1.87125496 + 9 O 8.0000 4.17489724 2.49603440 8.96989154 + 10 O 8.0000 3.57157934 6.66161268 4.34322876 + 11 O 8.0000 1.60553987 4.02208621 6.49791774 + 12 O 8.0000 1.60396871 4.40096896 0.47357850 + 13 O 8.0000 3.57315050 6.28272993 10.36756800 + 14 O 8.0000 1.71963630 1.35471016 2.72452365 + 15 O 8.0000 3.45748291 9.32898873 8.11662285 + 16 O 8.0000 4.50919741 10.30098796 3.95755443 + 17 O 8.0000 0.66792181 0.38271093 6.88359207 + 18 O 8.0000 -0.01920638 7.30323512 5.85417661 + 19 O 8.0000 5.19632559 3.38046377 4.98696989 + 20 H 1.0000 4.44100468 7.11524840 2.63745725 + 21 H 1.0000 0.73611453 3.56845049 8.20368925 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.109 gamma= 92.790 + omega= 727.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:40:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.276 0.842 > + a2=< -0.081 10.955 0.040 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.705 beta= 90.109 gamma= 92.790 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62493984 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:40:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088994588E+03 -0.21880E-07 0.35819E-05 + 20 -0.2088994589E+03 -0.28982E-09 0.13873E-08 + 30 -0.2088994589E+03 -0.17970E-09 0.12052E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088994589E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259557286E+02 ( 0.47074E+00/electron) + hartree energy : 0.4598239739E+02 ( 0.95797E+00/electron) + exc-corr energy : -0.5260625069E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009371786E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1483877003E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1455149209E+03 ( -0.30316E+01/electron) + V_nl (planewave) : -0.4211206327E+01 ( -0.87733E-01/electron) + V_Coul (planewave) : 0.9196479479E+02 ( 0.19159E+01/electron) + V_xc. (planewave) : -0.6803079494E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477261066E+00 + + orbital energies: + 0.6143800E+00 ( 16.718eV) + 0.5946799E+00 ( 16.182eV) + 0.5782620E+00 ( 15.735eV) + 0.5672772E+00 ( 15.437eV) + 0.5564071E+00 ( 15.141eV) + 0.5358453E+00 ( 14.581eV) + 0.5247394E+00 ( 14.279eV) + 0.5208312E+00 ( 14.173eV) + 0.4952645E+00 ( 13.477eV) + 0.4876438E+00 ( 13.270eV) + 0.4720349E+00 ( 12.845eV) + 0.4568265E+00 ( 12.431eV) + 0.4536065E+00 ( 12.343eV) + 0.4341216E+00 ( 11.813eV) + 0.4290358E+00 ( 11.675eV) + 0.4157438E+00 ( 11.313eV) + 0.4109161E+00 ( 11.182eV) + 0.3994971E+00 ( 10.871eV) + 0.3840055E+00 ( 10.449eV) + 0.3591349E+00 ( 9.773eV) + 0.3569128E+00 ( 9.712eV) + 0.3376117E+00 ( 9.187eV) + 0.3278401E+00 ( 8.921eV) + 0.3162759E+00 ( 8.606eV) + 0.2977490E+00 ( 8.102eV) + 0.2973574E+00 ( 8.092eV) + 0.2832070E+00 ( 7.707eV) + 0.2783296E+00 ( 7.574eV) + 0.2528379E+00 ( 6.880eV) + 0.2271568E+00 ( 6.181eV) + 0.2057349E+00 ( 5.598eV) + 0.2020645E+00 ( 5.498eV) + 0.1884221E+00 ( 5.127eV) + 0.1729244E+00 ( 4.706eV) + 0.1586065E+00 ( 4.316eV) + 0.1360875E+00 ( 3.703eV) + -0.7336220E-01 ( -1.996eV) + -0.7762747E-01 ( -2.112eV) + -0.1295165E+00 ( -3.524eV) + -0.1514067E+00 ( -4.120eV) + -0.1521165E+00 ( -4.139eV) + -0.1760409E+00 ( -4.790eV) + -0.1817387E+00 ( -4.945eV) + -0.2469867E+00 ( -6.721eV) + -0.2515367E+00 ( -6.845eV) + -0.2813119E+00 ( -7.655eV) + -0.3034026E+00 ( -8.256eV) + -0.4065376E+00 ( -11.063eV) + + Total PSPW energy : -0.2088994589E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00047 -0.00516 0.01002 ) + 2 Si ( -0.00047 0.00516 -0.01002 ) + 3 Si ( 0.00365 0.00643 -0.00589 ) + 4 Si ( -0.00365 -0.00643 0.00589 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01096 0.00281 -0.00065 ) + 7 Mg ( 0.01096 -0.00281 0.00065 ) + 8 O ( 0.01065 -0.00104 0.00794 ) + 9 O ( -0.01065 0.00104 -0.00794 ) + 10 O ( 0.01506 0.00292 -0.00234 ) + 11 O ( -0.01506 -0.00292 0.00234 ) + 12 O ( 0.01046 -0.01561 -0.01190 ) + 13 O ( -0.01046 0.01561 0.01190 ) + 14 O ( 0.00285 -0.00295 0.02045 ) + 15 O ( -0.00285 0.00295 -0.02045 ) + 16 O ( -0.04187 -0.02046 0.02444 ) + 17 O ( 0.04187 0.02046 -0.02444 ) + 18 O ( 0.01148 0.00553 -0.01754 ) + 19 O ( -0.01148 -0.00553 0.01754 ) + 20 H ( 0.00320 0.01056 -0.00457 ) + 21 H ( -0.00320 -0.01056 0.00457 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100744E+00 + |F|/nion = 0.479736E-02 + max|Fatom|= 0.526215E-01 ( 2.706eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04780 0.03252 -0.03232 ) + ( 0.04754 0.02061 -0.02536 ) + ( -0.02773 -0.02006 0.07718 ) + =================================================== + |S| = 0.12183E+00 + pressure = 0.485E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm + + + dE/da = 0.04186 + dE/db = 0.02029 + dE/dc = 0.08069 + dE/dalpha = 0.26445 + dE/dbeta = 0.22374 + dE/dgamma = -0.32646 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304416E+01 + main loop : 0.128591E+02 + epilogue : 0.368781E-01 + total : 0.159402E+02 + cputime/step: 0.252140E+00 ( 51 evalulations, 21 linesearches) + + +Time spent doing total step + FFTs : 0.898061E-01 0.176090E-02 + dot products : 0.189807E+01 0.372170E-01 + geodesic : 0.141426E+01 0.277306E-01 + ffm_dgemm : 0.256418E+00 0.502780E-02 + fmf_dgemm : 0.106840E+01 0.209490E-01 + m_diagonalize : 0.251596E-01 0.493325E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179877E+00 0.352700E-02 + local pseudopotentials : 0.439310E-02 0.861392E-04 + non-local pseudopotentials : 0.254470E+01 0.498962E-01 + hartree potentials : 0.799966E-02 0.156856E-03 + ion-ion interaction : 0.182931E+01 0.358688E-01 + structure factors : 0.872452E-01 0.171069E-02 + phase factors : 0.698566E-04 0.136974E-05 + masking and packing : 0.248058E+00 0.486387E-02 + queue fft : 0.233480E+01 0.457804E-01 + queue fft (serial) : 0.125947E+01 0.246956E-01 + queue fft (message passing): 0.878325E+00 0.172221E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 197 -208.89945889 7.5D-03 0.29764 0.10662 0.00018 0.00139 16373.9 + ok ok + + Forcing step in negative mode 1 eval=-3.6D+03 grad= 2.5D-01 step=-9.0D-03 + Forcing step in negative mode 2 eval=-3.2D+00 grad=-2.7D-02 step= 9.0D-03 + Restricting large step in mode 3 eval= 1.0D-01 step=-4.5D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975389200147 48.00000000000001 2.4610799852808896E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.540 -0.315 0.843 > + a2=< -0.082 10.953 0.041 > + a3=< -1.288 0.008 9.959 > + reciprocal: b1=< 0.945 0.007 0.122 > + b2=< 0.027 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.602 b= 10.953 c= 10.042 + alpha= 89.686 beta= 90.029 gamma= 93.131 + omega= 725.1 + + density cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1666 waves 1666 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62391805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:41:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088898070E+03 -0.18434E-04 0.21781E-02 + 20 -0.2088898418E+03 -0.25615E-06 0.11904E-05 + 30 -0.2088898423E+03 -0.58500E-08 0.16730E-07 + 40 -0.2088898423E+03 -0.75126E-09 0.18252E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088898423E+03 ( -0.99471E+01/ion) + total orbital energy: 0.2273020979E+02 ( 0.47355E+00/electron) + hartree energy : 0.4605799061E+02 ( 0.95954E+00/electron) + exc-corr energy : -0.5263236617E+02 ( -0.10965E+01/electron) + ion-ion energy : -0.2009947532E+03 ( -0.95712E+01/ion) + + kinetic (planewave) : 0.1484948629E+03 ( 0.30936E+01/electron) + V_local (planewave) : -0.1456042120E+03 ( -0.30334E+01/electron) + V_nl (planewave) : -0.4211364523E+01 ( -0.87737E-01/electron) + V_Coul (planewave) : 0.9211598123E+02 ( 0.19191E+01/electron) + V_xc. (planewave) : -0.6806505788E+02 ( -0.14180E+01/electron) + Virial Coefficient : -0.8469293190E+00 + + orbital energies: + 0.6161228E+00 ( 16.766eV) + 0.5971901E+00 ( 16.250eV) + 0.5790072E+00 ( 15.756eV) + 0.5681154E+00 ( 15.459eV) + 0.5580571E+00 ( 15.186eV) + 0.5360639E+00 ( 14.587eV) + 0.5267489E+00 ( 14.334eV) + 0.5227675E+00 ( 14.225eV) + 0.4973640E+00 ( 13.534eV) + 0.4896870E+00 ( 13.325eV) + 0.4749333E+00 ( 12.924eV) + 0.4588863E+00 ( 12.487eV) + 0.4542540E+00 ( 12.361eV) + 0.4366382E+00 ( 11.882eV) + 0.4294020E+00 ( 11.685eV) + 0.4180105E+00 ( 11.375eV) + 0.4119121E+00 ( 11.209eV) + 0.4015073E+00 ( 10.926eV) + 0.3854430E+00 ( 10.489eV) + 0.3608859E+00 ( 9.820eV) + 0.3592784E+00 ( 9.777eV) + 0.3386205E+00 ( 9.214eV) + 0.3296844E+00 ( 8.971eV) + 0.3181533E+00 ( 8.657eV) + 0.2985455E+00 ( 8.124eV) + 0.2984796E+00 ( 8.122eV) + 0.2839635E+00 ( 7.727eV) + 0.2790718E+00 ( 7.594eV) + 0.2538473E+00 ( 6.908eV) + 0.2286281E+00 ( 6.221eV) + 0.2070640E+00 ( 5.635eV) + 0.2027157E+00 ( 5.516eV) + 0.1897225E+00 ( 5.163eV) + 0.1743279E+00 ( 4.744eV) + 0.1599920E+00 ( 4.354eV) + 0.1377183E+00 ( 3.748eV) + -0.7225445E-01 ( -1.966eV) + -0.7625079E-01 ( -2.075eV) + -0.1281131E+00 ( -3.486eV) + -0.1498958E+00 ( -4.079eV) + -0.1501575E+00 ( -4.086eV) + -0.1747677E+00 ( -4.756eV) + -0.1798574E+00 ( -4.894eV) + -0.2463202E+00 ( -6.703eV) + -0.2508053E+00 ( -6.825eV) + -0.2807420E+00 ( -7.639eV) + -0.3025310E+00 ( -8.232eV) + -0.4060092E+00 ( -11.048eV) + + Total PSPW energy : -0.2088898423E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306408E+01 + main loop : 0.124697E+02 + epilogue : 0.371170E-01 + total : 0.155709E+02 + cputime/step: 0.155871E+00 ( 80 evalulations, 35 linesearches) + + +Time spent doing total step + FFTs : 0.994174E-01 0.124272E-02 + dot products : 0.237928E+01 0.297410E-01 + geodesic : 0.218605E+01 0.273257E-01 + ffm_dgemm : 0.423694E+00 0.529618E-02 + fmf_dgemm : 0.182244E+01 0.227805E-01 + m_diagonalize : 0.412939E-01 0.516173E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281955E+00 0.352444E-02 + local pseudopotentials : 0.566959E-03 0.708699E-05 + non-local pseudopotentials : 0.328808E+01 0.411010E-01 + hartree potentials : 0.123751E-01 0.154689E-03 + ion-ion interaction : 0.117987E+01 0.147483E-01 + structure factors : 0.989118E-01 0.123640E-02 + phase factors : 0.698566E-04 0.873208E-06 + masking and packing : 0.373127E+00 0.466409E-02 + queue fft : 0.367900E+01 0.459874E-01 + queue fft (serial) : 0.198748E+01 0.248435E-01 + queue fft (message passing): 0.138602E+01 0.173252E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:25 2011 <<< + Line search: + step= 0.13 grad=-4.1D-02 hess= 9.1D-01 energy= -208.889842 mode=bracket + new step= 0.02 predicted energy= -208.899926 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.283 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.296 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.613 b= 10.955 c= 10.043 + alpha= 89.702 beta= 90.095 gamma= 92.850 + omega= 726.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62475682 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:41:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088954193E+03 -0.12385E-04 0.14940E-02 + 20 -0.2088954428E+03 -0.17878E-06 0.77913E-06 + 30 -0.2088954431E+03 -0.41246E-08 0.11441E-07 + 40 -0.2088954431E+03 -0.83323E-09 0.10602E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088954431E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2261979718E+02 ( 0.47125E+00/electron) + hartree energy : 0.4599346732E+02 ( 0.95820E+00/electron) + exc-corr energy : -0.5261041870E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009476149E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1484012404E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455238732E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4208244017E+01 ( -0.87672E-01/electron) + V_Coul (planewave) : 0.9198693463E+02 ( 0.19164E+01/electron) + V_xc. (planewave) : -0.6803626061E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475767647E+00 + + orbital energies: + 0.6146373E+00 ( 16.725eV) + 0.5950887E+00 ( 16.193eV) + 0.5783138E+00 ( 15.737eV) + 0.5673601E+00 ( 15.439eV) + 0.5566582E+00 ( 15.148eV) + 0.5360480E+00 ( 14.587eV) + 0.5251959E+00 ( 14.291eV) + 0.5212476E+00 ( 14.184eV) + 0.4955922E+00 ( 13.486eV) + 0.4879756E+00 ( 13.279eV) + 0.4727124E+00 ( 12.863eV) + 0.4572847E+00 ( 12.443eV) + 0.4537339E+00 ( 12.347eV) + 0.4345444E+00 ( 11.825eV) + 0.4291168E+00 ( 11.677eV) + 0.4161439E+00 ( 11.324eV) + 0.4110763E+00 ( 11.186eV) + 0.3999202E+00 ( 10.882eV) + 0.3842442E+00 ( 10.456eV) + 0.3594674E+00 ( 9.782eV) + 0.3573410E+00 ( 9.724eV) + 0.3378756E+00 ( 9.194eV) + 0.3281953E+00 ( 8.931eV) + 0.3166232E+00 ( 8.616eV) + 0.2979099E+00 ( 8.107eV) + 0.2975182E+00 ( 8.096eV) + 0.2833176E+00 ( 7.710eV) + 0.2784231E+00 ( 7.576eV) + 0.2529676E+00 ( 6.884eV) + 0.2274302E+00 ( 6.189eV) + 0.2058742E+00 ( 5.602eV) + 0.2021988E+00 ( 5.502eV) + 0.1886618E+00 ( 5.134eV) + 0.1732621E+00 ( 4.715eV) + 0.1588554E+00 ( 4.323eV) + 0.1363867E+00 ( 3.711eV) + -0.7318041E-01 ( -1.991eV) + -0.7742226E-01 ( -2.107eV) + -0.1292705E+00 ( -3.518eV) + -0.1511557E+00 ( -4.113eV) + -0.1518027E+00 ( -4.131eV) + -0.1758255E+00 ( -4.784eV) + -0.1814230E+00 ( -4.937eV) + -0.2468570E+00 ( -6.717eV) + -0.2514099E+00 ( -6.841eV) + -0.2812428E+00 ( -7.653eV) + -0.3032622E+00 ( -8.252eV) + -0.4064516E+00 ( -11.060eV) + + Total PSPW energy : -0.2088954431E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304596E+01 + main loop : 0.121835E+02 + epilogue : 0.372810E-01 + total : 0.152667E+02 + cputime/step: 0.156198E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.953331E-01 0.122222E-02 + dot products : 0.237426E+01 0.304393E-01 + geodesic : 0.227988E+01 0.292292E-01 + ffm_dgemm : 0.410377E+00 0.526124E-02 + fmf_dgemm : 0.175693E+01 0.225247E-01 + m_diagonalize : 0.400870E-01 0.513936E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274973E+00 0.352529E-02 + local pseudopotentials : 0.611067E-03 0.783419E-05 + non-local pseudopotentials : 0.311884E+01 0.399852E-01 + hartree potentials : 0.121207E-01 0.155394E-03 + ion-ion interaction : 0.117998E+01 0.151279E-01 + structure factors : 0.954268E-01 0.122342E-02 + phase factors : 0.650883E-04 0.834465E-06 + masking and packing : 0.363659E+00 0.466230E-02 + queue fft : 0.353783E+01 0.453568E-01 + queue fft (serial) : 0.192787E+01 0.247163E-01 + queue fft (message passing): 0.132398E+01 0.169741E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995865787541 48.00000000000001 4.1342124589505147E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.805 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489400 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:41:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996899E+03 -0.65274E-06 0.45430E-04 + 20 -0.2088996912E+03 -0.87601E-08 0.40252E-07 + 30 -0.2088996912E+03 -0.80718E-09 0.46199E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996912E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260147296E+02 ( 0.47086E+00/electron) + hartree energy : 0.4598631559E+02 ( 0.95805E+00/electron) + exc-corr energy : -0.5260753953E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009397974E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483942964E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455205440E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4212422245E+01 ( -0.87759E-01/electron) + V_Coul (planewave) : 0.9197263119E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803248838E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476931155E+00 + + orbital energies: + 0.6144574E+00 ( 16.720eV) + 0.5947684E+00 ( 16.185eV) + 0.5783020E+00 ( 15.737eV) + 0.5673200E+00 ( 15.438eV) + 0.5564769E+00 ( 15.143eV) + 0.5358499E+00 ( 14.581eV) + 0.5248233E+00 ( 14.281eV) + 0.5209090E+00 ( 14.175eV) + 0.4953593E+00 ( 13.480eV) + 0.4877317E+00 ( 13.272eV) + 0.4721433E+00 ( 12.848eV) + 0.4569122E+00 ( 12.433eV) + 0.4536398E+00 ( 12.344eV) + 0.4342254E+00 ( 11.816eV) + 0.4290502E+00 ( 11.675eV) + 0.4158445E+00 ( 11.316eV) + 0.4109538E+00 ( 11.183eV) + 0.3995899E+00 ( 10.873eV) + 0.3840713E+00 ( 10.451eV) + 0.3592119E+00 ( 9.775eV) + 0.3570123E+00 ( 9.715eV) + 0.3376502E+00 ( 9.188eV) + 0.3279105E+00 ( 8.923eV) + 0.3163570E+00 ( 8.609eV) + 0.2977808E+00 ( 8.103eV) + 0.2974119E+00 ( 8.093eV) + 0.2832443E+00 ( 7.708eV) + 0.2783567E+00 ( 7.575eV) + 0.2528822E+00 ( 6.881eV) + 0.2272178E+00 ( 6.183eV) + 0.2057977E+00 ( 5.600eV) + 0.2020907E+00 ( 5.499eV) + 0.1884759E+00 ( 5.129eV) + 0.1729811E+00 ( 4.707eV) + 0.1586719E+00 ( 4.318eV) + 0.1361569E+00 ( 3.705eV) + -0.7330446E-01 ( -1.995eV) + -0.7755814E-01 ( -2.110eV) + -0.1294477E+00 ( -3.522eV) + -0.1513326E+00 ( -4.118eV) + -0.1520221E+00 ( -4.137eV) + -0.1759799E+00 ( -4.789eV) + -0.1816511E+00 ( -4.943eV) + -0.2469497E+00 ( -6.720eV) + -0.2515010E+00 ( -6.844eV) + -0.2812826E+00 ( -7.654eV) + -0.3033603E+00 ( -8.255eV) + -0.4065119E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996912E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305842E+01 + main loop : 0.956751E+01 + epilogue : 0.383489E-01 + total : 0.126643E+02 + cputime/step: 0.156844E+00 ( 61 evalulations, 26 linesearches) + + +Time spent doing total step + FFTs : 0.751743E-01 0.123237E-02 + dot products : 0.192497E+01 0.315569E-01 + geodesic : 0.161039E+01 0.263999E-01 + ffm_dgemm : 0.317107E+00 0.519847E-02 + fmf_dgemm : 0.133124E+01 0.218237E-01 + m_diagonalize : 0.311358E-01 0.510423E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.215131E+00 0.352674E-02 + local pseudopotentials : 0.592947E-03 0.972044E-05 + non-local pseudopotentials : 0.257354E+01 0.421891E-01 + hartree potentials : 0.935364E-02 0.153338E-03 + ion-ion interaction : 0.885269E+00 0.145126E-01 + structure factors : 0.771062E-01 0.126404E-02 + phase factors : 0.700951E-04 0.114910E-05 + masking and packing : 0.276196E+00 0.452780E-02 + queue fft : 0.279513E+01 0.458218E-01 + queue fft (serial) : 0.150171E+01 0.246182E-01 + queue fft (message passing): 0.105686E+01 0.173256E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:53 2011 <<< +warning: line search wanted E= -208.899926 found E= -208.895443 Backtracked to alpha= 0.01 + + -------- + Step 198 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06245323 5.24252902 3.33598959 + 2 Si 14.0000 4.11436532 5.43949628 7.50523834 + 3 Si 14.0000 1.09458407 9.73171630 4.37897497 + 4 Si 14.0000 4.08223448 0.95030900 6.46225296 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 0.79832979 7.61338547 8.96548684 + 7 Mg 12.0000 4.37848875 3.06863983 1.87574108 + 8 O 8.0000 1.00222722 8.18718013 1.87137910 + 9 O 8.0000 4.17459132 2.49484517 8.96984882 + 10 O 8.0000 3.57136605 6.66056108 4.34322620 + 11 O 8.0000 1.60545249 4.02146422 6.49800172 + 12 O 8.0000 1.60399466 4.40046933 0.47364752 + 13 O 8.0000 3.57282389 6.28155597 10.36758041 + 14 O 8.0000 1.71943512 1.35435691 2.72486600 + 15 O 8.0000 3.45738342 9.32766839 8.11636193 + 16 O 8.0000 4.50842740 10.29951112 3.95777375 + 17 O 8.0000 0.66839114 0.38251418 6.88345418 + 18 O 8.0000 -0.01886230 7.30314718 5.85392606 + 19 O 8.0000 5.19568085 3.37887812 4.98730187 + 20 H 1.0000 4.44013743 7.11412363 2.63686818 + 21 H 1.0000 0.73668111 3.56790167 8.20435975 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.805 + omega= 726.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:53 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.555 -0.278 0.842 > + a2=< -0.082 10.955 0.041 > + a3=< -1.297 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.704 beta= 90.105 gamma= 92.805 + omega= 726.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62489400 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:41:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088996912E+03 -0.32509E-09 0.36417E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088996912E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2260147264E+02 ( 0.47086E+00/electron) + hartree energy : 0.4598631524E+02 ( 0.95805E+00/electron) + exc-corr energy : -0.5260753944E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009397974E+03 ( -0.95686E+01/ion) + + kinetic (planewave) : 0.1483942954E+03 ( 0.30915E+01/electron) + V_local (planewave) : -0.1455205433E+03 ( -0.30317E+01/electron) + V_nl (planewave) : -0.4212421662E+01 ( -0.87759E-01/electron) + V_Coul (planewave) : 0.9197263048E+02 ( 0.19161E+01/electron) + V_xc. (planewave) : -0.6803248826E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8476931166E+00 + + orbital energies: + 0.6144574E+00 ( 16.720eV) + 0.5947684E+00 ( 16.185eV) + 0.5783019E+00 ( 15.737eV) + 0.5673200E+00 ( 15.438eV) + 0.5564769E+00 ( 15.143eV) + 0.5358499E+00 ( 14.581eV) + 0.5248232E+00 ( 14.281eV) + 0.5209090E+00 ( 14.175eV) + 0.4953593E+00 ( 13.480eV) + 0.4877317E+00 ( 13.272eV) + 0.4721433E+00 ( 12.848eV) + 0.4569122E+00 ( 12.433eV) + 0.4536397E+00 ( 12.344eV) + 0.4342254E+00 ( 11.816eV) + 0.4290502E+00 ( 11.675eV) + 0.4158445E+00 ( 11.316eV) + 0.4109538E+00 ( 11.183eV) + 0.3995899E+00 ( 10.873eV) + 0.3840712E+00 ( 10.451eV) + 0.3592119E+00 ( 9.775eV) + 0.3570123E+00 ( 9.715eV) + 0.3376502E+00 ( 9.188eV) + 0.3279105E+00 ( 8.923eV) + 0.3163570E+00 ( 8.609eV) + 0.2977808E+00 ( 8.103eV) + 0.2974119E+00 ( 8.093eV) + 0.2832443E+00 ( 7.708eV) + 0.2783567E+00 ( 7.575eV) + 0.2528822E+00 ( 6.881eV) + 0.2272178E+00 ( 6.183eV) + 0.2057978E+00 ( 5.600eV) + 0.2020907E+00 ( 5.499eV) + 0.1884759E+00 ( 5.129eV) + 0.1729811E+00 ( 4.707eV) + 0.1586720E+00 ( 4.318eV) + 0.1361569E+00 ( 3.705eV) + -0.7330450E-01 ( -1.995eV) + -0.7755816E-01 ( -2.110eV) + -0.1294477E+00 ( -3.522eV) + -0.1513326E+00 ( -4.118eV) + -0.1520221E+00 ( -4.137eV) + -0.1759799E+00 ( -4.789eV) + -0.1816510E+00 ( -4.943eV) + -0.2469497E+00 ( -6.720eV) + -0.2515010E+00 ( -6.844eV) + -0.2812826E+00 ( -7.654eV) + -0.3033602E+00 ( -8.255eV) + -0.4065118E+00 ( -11.062eV) + + Total PSPW energy : -0.2088996912E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00048 -0.00513 0.00992 ) + 2 Si ( -0.00048 0.00513 -0.00992 ) + 3 Si ( 0.00357 0.00644 -0.00591 ) + 4 Si ( -0.00357 -0.00644 0.00591 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( -0.01103 0.00278 -0.00063 ) + 7 Mg ( 0.01103 -0.00278 0.00063 ) + 8 O ( 0.01069 -0.00091 0.00785 ) + 9 O ( -0.01069 0.00091 -0.00785 ) + 10 O ( 0.01517 0.00282 -0.00238 ) + 11 O ( -0.01517 -0.00282 0.00238 ) + 12 O ( 0.01025 -0.01560 -0.01184 ) + 13 O ( -0.01025 0.01560 0.01184 ) + 14 O ( 0.00288 -0.00302 0.02027 ) + 15 O ( -0.00288 0.00302 -0.02027 ) + 16 O ( -0.04183 -0.02034 0.02430 ) + 17 O ( 0.04183 0.02034 -0.02430 ) + 18 O ( 0.01153 0.00545 -0.01735 ) + 19 O ( -0.01153 -0.00545 0.01735 ) + 20 H ( 0.00323 0.01054 -0.00454 ) + 21 H ( -0.00323 -0.01054 0.00454 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.100412E+00 + |F|/nion = 0.478154E-02 + max|Fatom|= 0.524830E-01 ( 2.699eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc3/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.04704 0.03212 -0.03224 ) + ( 0.04690 0.02045 -0.02529 ) + ( -0.02776 -0.02005 0.07702 ) + =================================================== + |S| = 0.12102E+00 + pressure = 0.482E-01 au + = 0.142E+02 Mbar + = 0.142E+04 GPa + = 0.140E+08 atm + + + dE/da = 0.04111 + dE/db = 0.02013 + dE/dc = 0.08052 + dE/dalpha = 0.26380 + dE/dbeta = 0.22325 + dE/dgamma = -0.32209 + + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223739E+00 + main loop : 0.560993E+01 + epilogue : 0.376799E-01 + total : 0.587135E+01 + cputime/step: 0.140248E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331578E-01 0.828946E-02 + dot products : 0.396297E+00 0.990741E-01 + geodesic : 0.448861E-01 0.112215E-01 + ffm_dgemm : 0.143530E-01 0.358826E-02 + fmf_dgemm : 0.412819E-01 0.103205E-01 + m_diagonalize : 0.240493E-02 0.601232E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141170E-01 0.352925E-02 + local pseudopotentials : 0.441813E-02 0.110453E-02 + non-local pseudopotentials : 0.619828E+00 0.154957E+00 + hartree potentials : 0.648975E-03 0.162244E-03 + ion-ion interaction : 0.123823E+01 0.309557E+00 + structure factors : 0.320799E-01 0.801998E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.446365E-01 0.111591E-01 + queue fft : 0.183594E+00 0.458984E-01 + queue fft (serial) : 0.991378E-01 0.247844E-01 + queue fft (message passing): 0.691366E-01 0.172842E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 198 -208.89969118 -2.3D-04 0.29618 0.10614 0.00022 0.00170 16423.3 + ok ok + + Forcing step in negative mode 1 eval=-3.2D+00 grad=-2.6D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.47 + Restricting overall step due to uphill motion. alpha= 0.43 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99959347380440 48.00000000000000 4.0652619560432868E-004 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.526 -0.345 0.845 > + a2=< -0.084 10.948 0.043 > + a3=< -1.263 0.014 9.959 > + reciprocal: b1=< 0.948 0.007 0.120 > + b2=< 0.030 0.574 0.003 > + b3=< -0.081 -0.003 0.621 > + lattice: a= 6.590 b= 10.949 c= 10.039 + alpha= 89.640 beta= 89.854 gamma= 93.404 + omega= 723.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62317292 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:42:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088875002E+03 -0.18669E-03 0.33677E-01 + 20 -0.2088878587E+03 -0.29208E-05 0.10479E-04 + 30 -0.2088878646E+03 -0.65311E-07 0.18154E-06 + 40 -0.2088878647E+03 -0.10412E-08 0.33407E-08 + 50 -0.2088878647E+03 -0.70068E-09 0.32683E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:42:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088878647E+03 ( -0.99470E+01/ion) + total orbital energy: 0.2288373898E+02 ( 0.47674E+00/electron) + hartree energy : 0.4635485556E+02 ( 0.96573E+00/electron) + exc-corr energy : -0.5266129799E+02 ( -0.10971E+01/electron) + ion-ion energy : -0.2008593145E+03 ( -0.95647E+01/ion) + + kinetic (planewave) : 0.1486371998E+03 ( 0.30966E+01/electron) + V_local (planewave) : -0.1461341508E+03 ( -0.30445E+01/electron) + V_nl (planewave) : -0.4225156773E+01 ( -0.88024E-01/electron) + V_Coul (planewave) : 0.9270971112E+02 ( 0.19315E+01/electron) + V_xc. (planewave) : -0.6810386436E+02 ( -0.14188E+01/electron) + Virial Coefficient : -0.8460429892E+00 + + orbital energies: + 0.6186827E+00 ( 16.835eV) + 0.5986179E+00 ( 16.289eV) + 0.5797338E+00 ( 15.775eV) + 0.5681438E+00 ( 15.460eV) + 0.5597345E+00 ( 15.231eV) + 0.5338450E+00 ( 14.527eV) + 0.5311787E+00 ( 14.454eV) + 0.5243958E+00 ( 14.270eV) + 0.5002495E+00 ( 13.613eV) + 0.4912397E+00 ( 13.367eV) + 0.4806082E+00 ( 13.078eV) + 0.4610117E+00 ( 12.545eV) + 0.4544318E+00 ( 12.366eV) + 0.4410738E+00 ( 12.002eV) + 0.4292034E+00 ( 11.679eV) + 0.4199009E+00 ( 11.426eV) + 0.4129835E+00 ( 11.238eV) + 0.4046276E+00 ( 11.011eV) + 0.3873766E+00 ( 10.541eV) + 0.3631518E+00 ( 9.882eV) + 0.3619841E+00 ( 9.850eV) + 0.3390712E+00 ( 9.227eV) + 0.3308097E+00 ( 9.002eV) + 0.3204728E+00 ( 8.721eV) + 0.3002465E+00 ( 8.170eV) + 0.3001793E+00 ( 8.168eV) + 0.2839407E+00 ( 7.726eV) + 0.2792831E+00 ( 7.600eV) + 0.2556296E+00 ( 6.956eV) + 0.2301137E+00 ( 6.262eV) + 0.2103699E+00 ( 5.725eV) + 0.2027973E+00 ( 5.518eV) + 0.1918550E+00 ( 5.221eV) + 0.1763537E+00 ( 4.799eV) + 0.1598368E+00 ( 4.349eV) + 0.1402547E+00 ( 3.817eV) + -0.7218756E-01 ( -1.964eV) + -0.7430578E-01 ( -2.022eV) + -0.1276628E+00 ( -3.474eV) + -0.1477604E+00 ( -4.021eV) + -0.1483269E+00 ( -4.036eV) + -0.1725961E+00 ( -4.697eV) + -0.1767354E+00 ( -4.809eV) + -0.2456230E+00 ( -6.684eV) + -0.2495241E+00 ( -6.790eV) + -0.2803667E+00 ( -7.629eV) + -0.3008275E+00 ( -8.186eV) + -0.4056035E+00 ( -11.037eV) + + Total PSPW energy : -0.2088878647E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305993E+01 + main loop : 0.153653E+02 + epilogue : 0.379360E-01 + total : 0.184631E+02 + cputime/step: 0.163460E+00 ( 94 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.114444E+00 0.121749E-02 + dot products : 0.308737E+01 0.328444E-01 + geodesic : 0.281189E+01 0.299137E-01 + ffm_dgemm : 0.498292E+00 0.530098E-02 + fmf_dgemm : 0.215501E+01 0.229257E-01 + m_diagonalize : 0.478721E-01 0.509277E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.331624E+00 0.352791E-02 + local pseudopotentials : 0.602961E-03 0.641447E-05 + non-local pseudopotentials : 0.413597E+01 0.439997E-01 + hartree potentials : 0.146096E-01 0.155421E-03 + ion-ion interaction : 0.147465E+01 0.156878E-01 + structure factors : 0.122002E+00 0.129789E-02 + phase factors : 0.720024E-04 0.765983E-06 + masking and packing : 0.430163E+00 0.457621E-02 + queue fft : 0.435149E+01 0.462924E-01 + queue fft (serial) : 0.233578E+01 0.248487E-01 + queue fft (message passing): 0.165071E+01 0.175608E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:42:17 2011 <<< + Line search: + step= 0.43 grad=-3.7D-02 hess= 1.5D-01 energy= -208.887865 mode=bracket + new step= 0.12 predicted energy= -208.901919 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:42:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.547 -0.297 0.843 > + a2=< -0.082 10.953 0.041 > + a3=< -1.287 0.008 9.959 > + reciprocal: b1=< 0.944 0.007 0.122 > + b2=< 0.026 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.608 b= 10.953 c= 10.042 + alpha= 89.686 beta= 90.033 gamma= 92.975 + omega= 725.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1668 waves 1668 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62439467 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:42:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088930263E+03 -0.10059E-03 0.17196E-01 + 20 -0.2088932183E+03 -0.15989E-05 0.55185E-05 + 30 -0.2088932216E+03 -0.36578E-07 0.10068E-06 + 40 -0.2088932217E+03 -0.60334E-09 0.18731E-08 + 50 -0.2088932217E+03 -0.41925E-09 0.19106E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:42:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088932217E+03 ( -0.99473E+01/ion) + total orbital energy: 0.2268272783E+02 ( 0.47256E+00/electron) + hartree energy : 0.4608369190E+02 ( 0.96008E+00/electron) + exc-corr energy : -0.5262194042E+02 ( -0.10963E+01/electron) + ion-ion energy : -0.2009219208E+03 ( -0.95677E+01/ion) + + kinetic (planewave) : 0.1484528607E+03 ( 0.30928E+01/electron) + V_local (planewave) : -0.1456745854E+03 ( -0.30349E+01/electron) + V_nl (planewave) : -0.4211327767E+01 ( -0.87736E-01/electron) + V_Coul (planewave) : 0.9216738380E+02 ( 0.19202E+01/electron) + V_xc. (planewave) : -0.6805160360E+02 ( -0.14177E+01/electron) + Virial Coefficient : -0.8472058557E+00 + + orbital energies: + 0.6156038E+00 ( 16.752eV) + 0.5959484E+00 ( 16.217eV) + 0.5785307E+00 ( 15.743eV) + 0.5674473E+00 ( 15.441eV) + 0.5574655E+00 ( 15.170eV) + 0.5354276E+00 ( 14.570eV) + 0.5266083E+00 ( 14.330eV) + 0.5220814E+00 ( 14.207eV) + 0.4966883E+00 ( 13.516eV) + 0.4887474E+00 ( 13.300eV) + 0.4745993E+00 ( 12.915eV) + 0.4581386E+00 ( 12.467eV) + 0.4538237E+00 ( 12.349eV) + 0.4361981E+00 ( 11.870eV) + 0.4291778E+00 ( 11.679eV) + 0.4170649E+00 ( 11.349eV) + 0.4116156E+00 ( 11.201eV) + 0.4010104E+00 ( 10.912eV) + 0.3849922E+00 ( 10.476eV) + 0.3602861E+00 ( 9.804eV) + 0.3585676E+00 ( 9.757eV) + 0.3380421E+00 ( 9.199eV) + 0.3289727E+00 ( 8.952eV) + 0.3174988E+00 ( 8.640eV) + 0.2984495E+00 ( 8.121eV) + 0.2981855E+00 ( 8.114eV) + 0.2834200E+00 ( 7.712eV) + 0.2785446E+00 ( 7.580eV) + 0.2536300E+00 ( 6.902eV) + 0.2281142E+00 ( 6.207eV) + 0.2070207E+00 ( 5.633eV) + 0.2022463E+00 ( 5.503eV) + 0.1894991E+00 ( 5.157eV) + 0.1739894E+00 ( 4.735eV) + 0.1589904E+00 ( 4.326eV) + 0.1374162E+00 ( 3.739eV) + -0.7307809E-01 ( -1.989eV) + -0.7672916E-01 ( -2.088eV) + -0.1290140E+00 ( -3.511eV) + -0.1504945E+00 ( -4.095eV) + -0.1508210E+00 ( -4.104eV) + -0.1749931E+00 ( -4.762eV) + -0.1802242E+00 ( -4.904eV) + -0.2465672E+00 ( -6.709eV) + -0.2509555E+00 ( -6.829eV) + -0.2810230E+00 ( -7.647eV) + -0.3025759E+00 ( -8.234eV) + -0.4062031E+00 ( -11.053eV) + + Total PSPW energy : -0.2088932217E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304877E+01 + main loop : 0.147019E+02 + epilogue : 0.376530E-01 + total : 0.177884E+02 + cputime/step: 0.154757E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.115145E+00 0.121205E-02 + dot products : 0.296012E+01 0.311591E-01 + geodesic : 0.266507E+01 0.280534E-01 + ffm_dgemm : 0.495173E+00 0.521234E-02 + fmf_dgemm : 0.198285E+01 0.208721E-01 + m_diagonalize : 0.476723E-01 0.501813E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.335157E+00 0.352797E-02 + local pseudopotentials : 0.571012E-03 0.601066E-05 + non-local pseudopotentials : 0.377341E+01 0.397201E-01 + hartree potentials : 0.141170E-01 0.148600E-03 + ion-ion interaction : 0.147561E+01 0.155327E-01 + structure factors : 0.121443E+00 0.127834E-02 + phase factors : 0.567436E-04 0.597301E-06 + masking and packing : 0.426987E+00 0.449460E-02 + queue fft : 0.428806E+01 0.451375E-01 + queue fft (serial) : 0.233848E+01 0.246156E-01 + queue fft (message passing): 0.159131E+01 0.167506E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:42:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:42:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.553 -0.283 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.295 0.006 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.613 b= 10.955 c= 10.043 + alpha= 89.699 beta= 90.087 gamma= 92.847 + omega= 726.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62476849 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:42:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088958407E+03 -0.93771E-05 0.15429E-02 + 20 -0.2088958585E+03 -0.14521E-06 0.50562E-06 + 30 -0.2088958588E+03 -0.35548E-08 0.94291E-08 + 40 -0.2088958588E+03 -0.78039E-09 0.99541E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:42:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088958588E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2262214714E+02 ( 0.47129E+00/electron) + hartree energy : 0.4600829372E+02 ( 0.95851E+00/electron) + exc-corr energy : -0.5261070254E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009357019E+03 ( -0.95684E+01/ion) + + kinetic (planewave) : 0.1484034768E+03 ( 0.30917E+01/electron) + V_local (planewave) : -0.1455522828E+03 ( -0.30323E+01/electron) + V_nl (planewave) : -0.4208942077E+01 ( -0.87686E-01/electron) + V_Coul (planewave) : 0.9201658745E+02 ( 0.19170E+01/electron) + V_xc. (planewave) : -0.6803669226E+02 ( -0.14174E+01/electron) + Virial Coefficient : -0.8475632268E+00 + + orbital energies: + 0.6146922E+00 ( 16.727eV) + 0.5950543E+00 ( 16.192eV) + 0.5783051E+00 ( 15.737eV) + 0.5672863E+00 ( 15.437eV) + 0.5566750E+00 ( 15.148eV) + 0.5358864E+00 ( 14.582eV) + 0.5253661E+00 ( 14.296eV) + 0.5212535E+00 ( 14.184eV) + 0.4956556E+00 ( 13.488eV) + 0.4879458E+00 ( 13.278eV) + 0.4729211E+00 ( 12.869eV) + 0.4572953E+00 ( 12.444eV) + 0.4537027E+00 ( 12.346eV) + 0.4346918E+00 ( 11.829eV) + 0.4290907E+00 ( 11.676eV) + 0.4161420E+00 ( 11.324eV) + 0.4110878E+00 ( 11.186eV) + 0.4000036E+00 ( 10.885eV) + 0.3842868E+00 ( 10.457eV) + 0.3595091E+00 ( 9.783eV) + 0.3573969E+00 ( 9.725eV) + 0.3378404E+00 ( 9.193eV) + 0.3281833E+00 ( 8.930eV) + 0.3166785E+00 ( 8.617eV) + 0.2979820E+00 ( 8.109eV) + 0.2975555E+00 ( 8.097eV) + 0.2832680E+00 ( 7.708eV) + 0.2783986E+00 ( 7.576eV) + 0.2530244E+00 ( 6.885eV) + 0.2274513E+00 ( 6.189eV) + 0.2060188E+00 ( 5.606eV) + 0.2021509E+00 ( 5.501eV) + 0.1887392E+00 ( 5.136eV) + 0.1733092E+00 ( 4.716eV) + 0.1587570E+00 ( 4.320eV) + 0.1364856E+00 ( 3.714eV) + -0.7325557E-01 ( -1.993eV) + -0.7737704E-01 ( -2.106eV) + -0.1293459E+00 ( -3.520eV) + -0.1511423E+00 ( -4.113eV) + -0.1517505E+00 ( -4.129eV) + -0.1757488E+00 ( -4.782eV) + -0.1813120E+00 ( -4.934eV) + -0.2468470E+00 ( -6.717eV) + -0.2513692E+00 ( -6.840eV) + -0.2812417E+00 ( -7.653eV) + -0.3031812E+00 ( -8.250eV) + -0.4064461E+00 ( -11.060eV) + + Total PSPW energy : -0.2088958588E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304749E+01 + main loop : 0.126746E+02 + epilogue : 0.372341E-01 + total : 0.157594E+02 + cputime/step: 0.162495E+00 ( 78 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.961986E-01 0.123331E-02 + dot products : 0.257914E+01 0.330659E-01 + geodesic : 0.239120E+01 0.306565E-01 + ffm_dgemm : 0.413786E+00 0.530495E-02 + fmf_dgemm : 0.180183E+01 0.231004E-01 + m_diagonalize : 0.404925E-01 0.519135E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.274919E+00 0.352460E-02 + local pseudopotentials : 0.603914E-03 0.774249E-05 + non-local pseudopotentials : 0.333494E+01 0.427556E-01 + hartree potentials : 0.126605E-01 0.162314E-03 + ion-ion interaction : 0.117977E+01 0.151252E-01 + structure factors : 0.993798E-01 0.127410E-02 + phase factors : 0.770092E-04 0.987297E-06 + masking and packing : 0.364007E+00 0.466676E-02 + queue fft : 0.359762E+01 0.461233E-01 + queue fft (serial) : 0.192654E+01 0.246992E-01 + queue fft (message passing): 0.136920E+01 0.175538E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:42:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:42:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991743297325 48.00000000000000 8.2567026751689809E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.617 b= 10.955 c= 10.044 + alpha= 89.709 beta= 90.123 gamma= 92.762 + omega= 727.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501996 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:42:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2089003984E+03 -0.55895E-05 0.71289E-03 + 20 -0.2089004090E+03 -0.80165E-07 0.34671E-06 + 30 -0.2089004092E+03 -0.17539E-08 0.53840E-08 + 40 -0.2089004092E+03 -0.91573E-09 0.21408E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:43:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2089004092E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2257999942E+02 ( 0.47042E+00/electron) + hartree energy : 0.4596043519E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260371869E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009436445E+03 ( -0.95687E+01/ion) + + kinetic (planewave) : 0.1483758309E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454797424E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4209569619E+01 ( -0.87699E-01/electron) + V_Coul (planewave) : 0.9192087038E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802738981E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478188848E+00 + + orbital energies: + 0.6142320E+00 ( 16.714eV) + 0.5944135E+00 ( 16.175eV) + 0.5784381E+00 ( 15.740eV) + 0.5674045E+00 ( 15.440eV) + 0.5561288E+00 ( 15.133eV) + 0.5354403E+00 ( 14.570eV) + 0.5243187E+00 ( 14.268eV) + 0.5205655E+00 ( 14.165eV) + 0.4951619E+00 ( 13.474eV) + 0.4876952E+00 ( 13.271eV) + 0.4717422E+00 ( 12.837eV) + 0.4566599E+00 ( 12.426eV) + 0.4536346E+00 ( 12.344eV) + 0.4338046E+00 ( 11.805eV) + 0.4291443E+00 ( 11.678eV) + 0.4154313E+00 ( 11.305eV) + 0.4107015E+00 ( 11.176eV) + 0.3993152E+00 ( 10.866eV) + 0.3838223E+00 ( 10.444eV) + 0.3589128E+00 ( 9.767eV) + 0.3566228E+00 ( 9.704eV) + 0.3375038E+00 ( 9.184eV) + 0.3277670E+00 ( 8.919eV) + 0.3159231E+00 ( 8.597eV) + 0.2973563E+00 ( 8.092eV) + 0.2972565E+00 ( 8.089eV) + 0.2830718E+00 ( 7.703eV) + 0.2783575E+00 ( 7.575eV) + 0.2527527E+00 ( 6.878eV) + 0.2271696E+00 ( 6.182eV) + 0.2055288E+00 ( 5.593eV) + 0.2019696E+00 ( 5.496eV) + 0.1881256E+00 ( 5.119eV) + 0.1727109E+00 ( 4.700eV) + 0.1584270E+00 ( 4.311eV) + 0.1357400E+00 ( 3.694eV) + -0.7340603E-01 ( -1.997eV) + -0.7778727E-01 ( -2.117eV) + -0.1295542E+00 ( -3.525eV) + -0.1515626E+00 ( -4.124eV) + -0.1523454E+00 ( -4.146eV) + -0.1762531E+00 ( -4.796eV) + -0.1820286E+00 ( -4.953eV) + -0.2470822E+00 ( -6.724eV) + -0.2516531E+00 ( -6.848eV) + -0.2813697E+00 ( -7.657eV) + -0.3035837E+00 ( -8.261eV) + -0.4066245E+00 ( -11.065eV) + + Total PSPW energy : -0.2089004092E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305898E+01 + main loop : 0.119452E+02 + epilogue : 0.375080E-01 + total : 0.150417E+02 + cputime/step: 0.159270E+00 ( 75 evalulations, 32 linesearches) + + +Time spent doing total step + FFTs : 0.923769E-01 0.123169E-02 + dot products : 0.243619E+01 0.324826E-01 + geodesic : 0.206150E+01 0.274866E-01 + ffm_dgemm : 0.391103E+00 0.521470E-02 + fmf_dgemm : 0.162878E+01 0.217171E-01 + m_diagonalize : 0.380840E-01 0.507787E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.264753E+00 0.353004E-02 + local pseudopotentials : 0.588894E-03 0.785192E-05 + non-local pseudopotentials : 0.320736E+01 0.427648E-01 + hartree potentials : 0.118496E-01 0.157995E-03 + ion-ion interaction : 0.118008E+01 0.157344E-01 + structure factors : 0.988388E-01 0.131785E-02 + phase factors : 0.669956E-04 0.893275E-06 + masking and packing : 0.337260E+00 0.449680E-02 + queue fft : 0.344008E+01 0.458678E-01 + queue fft (serial) : 0.185332E+01 0.247109E-01 + queue fft (message passing): 0.129731E+01 0.172975E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:43:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:43:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.561 -0.264 0.841 > + a2=< -0.081 10.956 0.040 > + a3=< -1.304 0.004 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.620 b= 10.956 c= 10.044 + alpha= 89.718 beta= 90.159 gamma= 92.677 + omega= 727.7 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62527322 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:43:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088981869E+03 -0.35972E-05 0.68189E-03 + 20 -0.2088981938E+03 -0.58338E-07 0.19983E-06 + 30 -0.2088981939E+03 -0.13113E-08 0.35106E-08 + 40 -0.2088981939E+03 -0.91421E-09 0.51391E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:43:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088981939E+03 ( -0.99475E+01/ion) + total orbital energy: 0.2253980397E+02 ( 0.46958E+00/electron) + hartree energy : 0.4590836772E+02 ( 0.95642E+00/electron) + exc-corr energy : -0.5259547039E+02 ( -0.10957E+01/electron) + ion-ion energy : -0.2009505955E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483323123E+03 ( 0.30903E+01/electron) + V_local (planewave) : -0.1453918698E+03 ( -0.30290E+01/electron) + V_nl (planewave) : -0.4200938248E+01 ( -0.87520E-01/electron) + V_Coul (planewave) : 0.9181673545E+02 ( 0.19128E+01/electron) + V_xc. (planewave) : -0.6801643574E+02 ( -0.14170E+01/electron) + Virial Coefficient : -0.8480452194E+00 + + orbital energies: + 0.6136595E+00 ( 16.699eV) + 0.5939585E+00 ( 16.163eV) + 0.5782169E+00 ( 15.734eV) + 0.5672891E+00 ( 15.437eV) + 0.5556790E+00 ( 15.121eV) + 0.5357247E+00 ( 14.578eV) + 0.5234917E+00 ( 14.245eV) + 0.5200780E+00 ( 14.152eV) + 0.4944701E+00 ( 13.455eV) + 0.4872370E+00 ( 13.258eV) + 0.4706846E+00 ( 12.808eV) + 0.4561236E+00 ( 12.412eV) + 0.4534969E+00 ( 12.340eV) + 0.4328986E+00 ( 11.780eV) + 0.4291029E+00 ( 11.677eV) + 0.4148219E+00 ( 11.288eV) + 0.4104541E+00 ( 11.169eV) + 0.3985854E+00 ( 10.846eV) + 0.3833373E+00 ( 10.431eV) + 0.3583733E+00 ( 9.752eV) + 0.3559126E+00 ( 9.685eV) + 0.3373457E+00 ( 9.180eV) + 0.3273612E+00 ( 8.908eV) + 0.3153221E+00 ( 8.580eV) + 0.2970192E+00 ( 8.082eV) + 0.2968505E+00 ( 8.078eV) + 0.2829379E+00 ( 7.699eV) + 0.2782435E+00 ( 7.571eV) + 0.2523794E+00 ( 6.868eV) + 0.2267619E+00 ( 6.171eV) + 0.2048582E+00 ( 5.575eV) + 0.2019170E+00 ( 5.494eV) + 0.1876406E+00 ( 5.106eV) + 0.1722845E+00 ( 4.688eV) + 0.1582233E+00 ( 4.306eV) + 0.1351102E+00 ( 3.677eV) + -0.7360332E-01 ( -2.003eV) + -0.7829652E-01 ( -2.131eV) + -0.1298080E+00 ( -3.532eV) + -0.1520330E+00 ( -4.137eV) + -0.1530209E+00 ( -4.164eV) + -0.1767749E+00 ( -4.810eV) + -0.1827816E+00 ( -4.974eV) + -0.2473308E+00 ( -6.730eV) + -0.2519446E+00 ( -6.856eV) + -0.2815536E+00 ( -7.662eV) + -0.3040079E+00 ( -8.273eV) + -0.4067936E+00 ( -11.070eV) + + Total PSPW energy : -0.2088981939E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305110E+01 + main loop : 0.114821E+02 + epilogue : 0.377171E-01 + total : 0.145709E+02 + cputime/step: 0.159474E+00 ( 72 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.884719E-01 0.122878E-02 + dot products : 0.229058E+01 0.318136E-01 + geodesic : 0.194462E+01 0.270086E-01 + ffm_dgemm : 0.377682E+00 0.524558E-02 + fmf_dgemm : 0.157505E+01 0.218757E-01 + m_diagonalize : 0.366879E-01 0.509553E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.254120E+00 0.352944E-02 + local pseudopotentials : 0.593901E-03 0.824862E-05 + non-local pseudopotentials : 0.306161E+01 0.425224E-01 + hartree potentials : 0.111060E-01 0.154250E-03 + ion-ion interaction : 0.118005E+01 0.163895E-01 + structure factors : 0.968874E-01 0.134566E-02 + phase factors : 0.669956E-04 0.930495E-06 + masking and packing : 0.325980E+00 0.452750E-02 + queue fft : 0.330947E+01 0.459648E-01 + queue fft (serial) : 0.177783E+01 0.246921E-01 + queue fft (message passing): 0.125301E+01 0.174029E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:43:20 2011 <<< +warning: line search wanted E= -208.901919 found E= -208.893222 Flipped sign to alpha=-0.03 -------- Step 199 @@ -283936,45 +316177,45 @@ warning: line search wanted E= -208.913533 found E= -208.910164 Backtracked No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13998233 5.12726751 3.37946678 - 2 Si 14.0000 3.97950472 6.27261954 6.98680771 - 3 Si 14.0000 1.03476192 10.10311571 4.24392064 - 4 Si 14.0000 4.08472512 1.29677134 6.12235385 + 1 Si 14.0000 1.06176448 5.24490424 3.33407231 + 2 Si 14.0000 4.11488274 5.44169070 7.50669191 + 3 Si 14.0000 1.09324857 9.73293969 4.37951560 + 4 Si 14.0000 4.08339865 0.95365525 6.46124862 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68323236 8.27081829 8.85010395 - 7 Mg 12.0000 4.43625469 3.12906876 1.51617053 - 8 O 8.0000 0.43401591 8.52325065 1.81516278 - 9 O 8.0000 4.68547114 2.87663641 8.55111170 - 10 O 8.0000 3.42063825 7.01709788 4.01590408 - 11 O 8.0000 1.69884880 4.38278917 6.35037040 - 12 O 8.0000 1.57032950 4.61889811 0.55324797 - 13 O 8.0000 3.54915755 6.78098895 9.81302652 - 14 O 8.0000 1.75637920 1.47983580 2.49821179 - 15 O 8.0000 3.36310785 9.92005125 7.86806270 - 16 O 8.0000 4.42975091 10.77731165 3.79740701 - 17 O 8.0000 0.68973613 0.62257540 6.56886748 - 18 O 8.0000 -0.02003421 7.72073307 5.77457354 - 19 O 8.0000 5.13952126 3.67915399 4.59170094 - 20 H 1.0000 4.71525242 7.46061856 2.47576274 - 21 H 1.0000 0.40423463 3.93926849 7.89051174 + 6 Mg 12.0000 0.79771587 7.61472348 8.96572728 + 7 Mg 12.0000 4.37893135 3.07187146 1.87503693 + 8 O 8.0000 1.00142887 8.18871543 1.87084247 + 9 O 8.0000 4.17521835 2.49787951 8.96992175 + 10 O 8.0000 3.57152848 6.66379463 4.34295001 + 11 O 8.0000 1.60511874 4.02280030 6.49781421 + 12 O 8.0000 1.60342295 4.40261771 0.47277370 + 13 O 8.0000 3.57322427 6.28397723 10.36799052 + 14 O 8.0000 1.72010896 1.35449511 2.72241957 + 15 O 8.0000 3.45653826 9.33209983 8.11834464 + 16 O 8.0000 4.51187378 10.30423864 3.95635366 + 17 O 8.0000 0.66477344 0.38235630 6.88441055 + 18 O 8.0000 -0.02127536 7.30309424 5.85560011 + 19 O 8.0000 5.19792258 3.38350070 4.98516411 + 20 H 1.0000 4.44431344 7.11644341 2.64113308 + 21 H 1.0000 0.73233378 3.57015153 8.19963114 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.271 0.455 9.624 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.589 beta= 92.217 gamma= 93.718 - omega= 725.5 + a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + a= 6.617 b= 10.955 c= 10.044 + alpha= 89.709 beta= 90.123 gamma= 92.762 + omega= 727.2 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > Atomic Mass ----------- @@ -284013,8 +316254,33 @@ warning: line search wanted E= -208.913533 found E= -208.910164 Backtracked * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:48:39 2011 <<< + >>> JOB STARTED AT Thu Apr 7 11:43:20 2011 <<< ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. input psi filename:/scratch/talc3/talc3.movecs @@ -284073,20 +316339,20 @@ warning: line search wanted E= -208.913533 found E= -208.910164 Backtracked supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.271 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.589 beta= 92.217 gamma= 93.718 - omega= 725.5 + lattice: a1=< 6.557 -0.273 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.617 b= 10.955 c= 10.044 + alpha= 89.709 beta= 90.123 gamma= 92.762 + omega= 727.2 - density cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1664 waves 1664 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563723 + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62501996 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -284101,82 +316367,85 @@ warning: line search wanted E= -208.913533 found E= -208.910164 Backtracked ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:48:39 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 11:43:23 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089134707E+03 -0.29273E-09 0.33643E-12 + 10 -0.2089004022E+03 -0.36001E-05 0.68243E-03 + 20 -0.2089004091E+03 -0.57277E-07 0.19911E-06 + 30 -0.2089004092E+03 -0.12706E-08 0.34211E-08 + 40 -0.2089004092E+03 -0.59698E-09 0.15725E-10 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:48:40 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 11:43:35 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089134707E+03 ( -0.99483E+01/ion) - total orbital energy: 0.2248081942E+02 ( 0.46835E+00/electron) - hartree energy : 0.4519264795E+02 ( 0.94151E+00/electron) - exc-corr energy : -0.5270455212E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016470112E+03 ( -0.96022E+01/ion) + total energy : -0.2089004092E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2258001255E+02 ( 0.47042E+00/electron) + hartree energy : 0.4596044971E+02 ( 0.95751E+00/electron) + exc-corr energy : -0.5260372286E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009436445E+03 ( -0.95687E+01/ion) - kinetic (planewave) : 0.1487961631E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1444239960E+03 ( -0.30088E+01/electron) - V_nl (planewave) : -0.4126722499E+01 ( -0.85973E-01/electron) - V_Coul (planewave) : 0.9038529591E+02 ( 0.18830E+01/electron) - V_xc. (planewave) : -0.6814992117E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489153286E+00 + kinetic (planewave) : 0.1483758588E+03 ( 0.30912E+01/electron) + V_local (planewave) : -0.1454797672E+03 ( -0.30308E+01/electron) + V_nl (planewave) : -0.4209583174E+01 ( -0.87700E-01/electron) + V_Coul (planewave) : 0.9192089942E+02 ( 0.19150E+01/electron) + V_xc. (planewave) : -0.6802739537E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478188249E+00 orbital energies: - 0.6070184E+00 ( 16.518eV) - 0.5940932E+00 ( 16.166eV) - 0.5825218E+00 ( 15.851eV) - 0.5537732E+00 ( 15.069eV) - 0.5479169E+00 ( 14.910eV) - 0.5287948E+00 ( 14.389eV) - 0.5203028E+00 ( 14.158eV) - 0.5118322E+00 ( 13.928eV) - 0.4903896E+00 ( 13.344eV) - 0.4836679E+00 ( 13.161eV) - 0.4632954E+00 ( 12.607eV) - 0.4606578E+00 ( 12.535eV) - 0.4546505E+00 ( 12.372eV) - 0.4438368E+00 ( 12.078eV) - 0.4345626E+00 ( 11.825eV) - 0.4328706E+00 ( 11.779eV) - 0.4067800E+00 ( 11.069eV) - 0.4052397E+00 ( 11.027eV) - 0.3875547E+00 ( 10.546eV) - 0.3528906E+00 ( 9.603eV) - 0.3413331E+00 ( 9.288eV) - 0.3365958E+00 ( 9.159eV) - 0.3309697E+00 ( 9.006eV) - 0.3088518E+00 ( 8.404eV) - 0.3014351E+00 ( 8.203eV) - 0.2970132E+00 ( 8.082eV) - 0.2844300E+00 ( 7.740eV) - 0.2724018E+00 ( 7.412eV) - 0.2525401E+00 ( 6.872eV) - 0.2332810E+00 ( 6.348eV) - 0.2103572E+00 ( 5.724eV) - 0.2021291E+00 ( 5.500eV) - 0.1742669E+00 ( 4.742eV) - 0.1717427E+00 ( 4.673eV) - 0.1695560E+00 ( 4.614eV) - 0.1314654E+00 ( 3.577eV) - -0.7399502E-01 ( -2.014eV) - -0.8345797E-01 ( -2.271eV) - -0.1366885E+00 ( -3.720eV) - -0.1457384E+00 ( -3.966eV) - -0.1581648E+00 ( -4.304eV) - -0.1839624E+00 ( -5.006eV) - -0.1852037E+00 ( -5.040eV) - -0.2335041E+00 ( -6.354eV) - -0.2511319E+00 ( -6.834eV) - -0.2864462E+00 ( -7.795eV) - -0.2987075E+00 ( -8.128eV) - -0.4036083E+00 ( -10.983eV) + 0.6142322E+00 ( 16.714eV) + 0.5944138E+00 ( 16.175eV) + 0.5784385E+00 ( 15.740eV) + 0.5674049E+00 ( 15.440eV) + 0.5561288E+00 ( 15.133eV) + 0.5354405E+00 ( 14.570eV) + 0.5243190E+00 ( 14.268eV) + 0.5205658E+00 ( 14.165eV) + 0.4951619E+00 ( 13.474eV) + 0.4876955E+00 ( 13.271eV) + 0.4717422E+00 ( 12.837eV) + 0.4566601E+00 ( 12.426eV) + 0.4536348E+00 ( 12.344eV) + 0.4338046E+00 ( 11.805eV) + 0.4291444E+00 ( 11.678eV) + 0.4154313E+00 ( 11.305eV) + 0.4107016E+00 ( 11.176eV) + 0.3993155E+00 ( 10.866eV) + 0.3838225E+00 ( 10.444eV) + 0.3589128E+00 ( 9.767eV) + 0.3566231E+00 ( 9.704eV) + 0.3375041E+00 ( 9.184eV) + 0.3277669E+00 ( 8.919eV) + 0.3159233E+00 ( 8.597eV) + 0.2973564E+00 ( 8.092eV) + 0.2972566E+00 ( 8.089eV) + 0.2830718E+00 ( 7.703eV) + 0.2783575E+00 ( 7.575eV) + 0.2527529E+00 ( 6.878eV) + 0.2271697E+00 ( 6.182eV) + 0.2055288E+00 ( 5.593eV) + 0.2019698E+00 ( 5.496eV) + 0.1881257E+00 ( 5.119eV) + 0.1727107E+00 ( 4.700eV) + 0.1584270E+00 ( 4.311eV) + 0.1357400E+00 ( 3.694eV) + -0.7340558E-01 ( -1.997eV) + -0.7778692E-01 ( -2.117eV) + -0.1295539E+00 ( -3.525eV) + -0.1515625E+00 ( -4.124eV) + -0.1523455E+00 ( -4.146eV) + -0.1762530E+00 ( -4.796eV) + -0.1820286E+00 ( -4.953eV) + -0.2470819E+00 ( -6.723eV) + -0.2516528E+00 ( -6.848eV) + -0.2813695E+00 ( -7.657eV) + -0.3035839E+00 ( -8.261eV) + -0.4066245E+00 ( -11.065eV) - Total PSPW energy : -0.2089134707E+03 + Total PSPW energy : -0.2089004092E+03 === Spin Contamination === @@ -284212,32 +316481,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00280 0.00404 -0.00023 ) - 2 Si ( -0.00280 -0.00404 0.00023 ) - 3 Si ( 0.00480 0.00077 -0.00698 ) - 4 Si ( -0.00480 -0.00077 0.00698 ) + 1 Si ( 0.00081 -0.00537 0.01054 ) + 2 Si ( -0.00081 0.00537 -0.01054 ) + 3 Si ( 0.00299 0.00516 -0.00401 ) + 4 Si ( -0.00299 -0.00516 0.00401 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00162 -0.00099 -0.00023 ) - 7 Mg ( 0.00162 0.00099 0.00023 ) - 8 O ( 0.01461 -0.00353 -0.01508 ) - 9 O ( -0.01461 0.00353 0.01508 ) - 10 O ( 0.00869 0.02133 0.02372 ) - 11 O ( -0.00869 -0.02133 -0.02372 ) - 12 O ( -0.01531 0.00500 0.03405 ) - 13 O ( 0.01531 -0.00500 -0.03405 ) - 14 O ( -0.01780 -0.00589 0.00863 ) - 15 O ( 0.01780 0.00589 -0.00863 ) - 16 O ( -0.02188 0.01103 0.02124 ) - 17 O ( 0.02188 -0.01103 -0.02124 ) - 18 O ( -0.00271 -0.01133 0.01152 ) - 19 O ( 0.00271 0.01133 -0.01152 ) - 20 H ( 0.00267 0.00070 0.00111 ) - 21 H ( -0.00267 -0.00070 -0.00111 ) + 6 Mg ( -0.01068 0.00307 -0.00040 ) + 7 Mg ( 0.01068 -0.00307 0.00040 ) + 8 O ( 0.01311 0.00375 -0.00033 ) + 9 O ( -0.01311 -0.00375 0.00033 ) + 10 O ( 0.00346 0.00171 -0.00645 ) + 11 O ( -0.00346 -0.00171 0.00645 ) + 12 O ( 0.00268 -0.02044 -0.00831 ) + 13 O ( -0.00268 0.02044 0.00831 ) + 14 O ( -0.00099 0.00028 0.01408 ) + 15 O ( 0.00099 -0.00028 -0.01408 ) + 16 O ( -0.04534 -0.01792 0.01695 ) + 17 O ( 0.04534 0.01792 -0.01695 ) + 18 O ( 0.01076 0.00251 -0.01300 ) + 19 O ( -0.01076 -0.00251 0.01300 ) + 20 H ( 0.00329 0.01094 -0.00507 ) + 21 H ( -0.00329 -0.01094 0.00507 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.981891E-01 - |F|/nion = 0.467567E-02 - max|Fatom|= 0.376647E-01 ( 1.937eV/Angstrom) + |F| = 0.934162E-01 + |F|/nion = 0.444839E-02 + max|Fatom|= 0.516177E-01 ( 2.654eV/Angstrom) pseudopotential is not correctly formatted: @@ -284264,23 +316533,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03040 0.01430 -0.01121 ) - ( 0.02221 0.03255 -0.00569 ) - ( -0.01195 -0.00389 0.00690 ) + S = ( 0.04806 0.03229 -0.03132 ) + ( 0.04714 0.02070 -0.02544 ) + ( -0.02590 -0.02011 0.07849 ) =================================================== - |S| = 0.55183E-01 - pressure = 0.233E-01 au - = 0.685E+01 Mbar - = 0.685E+03 GPa - = 0.676E+07 atm + |S| = 0.12193E+00 + pressure = 0.491E-01 au + = 0.144E+02 Mbar + = 0.144E+04 GPa + = 0.143E+08 atm - dE/da = 0.02812 - dE/db = 0.03219 - dE/dc = 0.00803 - dE/dalpha = 0.06330 - dE/dbeta = 0.10056 - dE/dgamma = -0.16113 + dE/da = 0.04239 + dE/db = 0.02039 + dE/dc = 0.08187 + dE/dalpha = 0.26469 + dE/dbeta = 0.21191 + dE/dgamma = -0.32387 output psi filename:/scratch/talc3/talc3.movecs @@ -284289,50 +316558,50 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.225158E+00 - main loop : 0.551055E+01 - epilogue : 0.396981E-01 - total : 0.577540E+01 - cputime/step: 0.137764E+01 ( 4 evalulations, 1 linesearches) + prologue : 0.304443E+01 + main loop : 0.162534E+02 + epilogue : 0.372028E-01 + total : 0.193351E+02 + cputime/step: 0.222650E+00 ( 73 evalulations, 32 linesearches) Time spent doing total step - FFTs : 0.350680E-01 0.876701E-02 - dot products : 0.314463E+00 0.786158E-01 - geodesic : 0.436838E-01 0.109209E-01 - ffm_dgemm : 0.142400E-01 0.356001E-02 - fmf_dgemm : 0.409575E-01 0.102394E-01 - m_diagonalize : 0.240111E-02 0.600278E-03 + FFTs : 0.117377E+00 0.160790E-02 + dot products : 0.253849E+01 0.347739E-01 + geodesic : 0.212648E+01 0.291298E-01 + ffm_dgemm : 0.391287E+00 0.536010E-02 + fmf_dgemm : 0.160565E+01 0.219953E-01 + m_diagonalize : 0.377676E-01 0.517365E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.142267E-01 0.355667E-02 - local pseudopotentials : 0.548673E-02 0.137168E-02 - non-local pseudopotentials : 0.508003E+00 0.127001E+00 - hartree potentials : 0.607967E-03 0.151992E-03 - ion-ion interaction : 0.123887E+01 0.309717E+00 - structure factors : 0.325468E-01 0.813669E-02 - phase factors : 0.581741E-04 0.145435E-04 - masking and packing : 0.490763E-01 0.122691E-01 - queue fft : 0.189331E+00 0.473327E-01 - queue fft (serial) : 0.103588E+00 0.258971E-01 - queue fft (message passing): 0.712779E-01 0.178195E-01 + exchange correlation : 0.257987E+00 0.353406E-02 + local pseudopotentials : 0.456810E-02 0.625767E-04 + non-local pseudopotentials : 0.332641E+01 0.455673E-01 + hartree potentials : 0.114439E-01 0.156765E-03 + ion-ion interaction : 0.212797E+01 0.291503E-01 + structure factors : 0.111747E+00 0.153078E-02 + phase factors : 0.669956E-04 0.917748E-06 + masking and packing : 0.350194E+00 0.479717E-02 + queue fft : 0.334778E+01 0.458600E-01 + queue fft (serial) : 0.181378E+01 0.248463E-01 + queue fft (message passing): 0.125760E+01 0.172275E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:48:45 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 11:43:40 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 199 -208.91347073 -6.2D-05 0.34944 0.11061 0.00005 0.00041 14284.9 - ok ok +@ 199 -208.90040919 -7.2D-04 0.27818 0.09638 0.00070 0.00474 16524.3 + ok - Forcing step in negative mode 1 eval=-1.1D+01 grad= 2.7D-02 step=-9.0D-03 - Forcing step in negative mode 2 eval=-4.8D+00 grad= 3.0D-02 step=-9.0D-03 - Restricting overall step due to large component. alpha= 0.85 - Restricting overall step due to uphill motion. alpha= 0.76 + Forcing step in negative mode 1 eval=-1.2D+03 grad=-1.8D-01 step= 9.0D-03 + Forcing step in negative mode 2 eval=-3.3D+00 grad=-2.3D-02 step= 9.0D-03 + Restricting overall step due to large component. alpha= 0.34 + Restricting overall step due to uphill motion. alpha= 0.31 **************************************************** * * * NWPW PSPW Calculation * @@ -284348,7 +316617,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:48:45 2011 <<< + >>> JOB STARTED AT Thu Apr 7 11:43:40 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -284378,7 +316647,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99956763190793 48.00000000000000 4.3236809207058968E-004 + 47.99954627210417 48.00000000000001 4.5372789583097983E-004 number of processors used: 1 processor grid : 1 x 1 @@ -284435,300 +316704,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.627 -0.306 0.630 > - a2=< -0.248 11.237 0.113 > - a3=< -1.198 0.456 9.611 > - reciprocal: b1=< 0.938 0.020 0.116 > - b2=< 0.028 0.560 -0.023 > - b3=< -0.062 -0.008 0.646 > - lattice: a= 6.664 b= 11.240 c= 9.696 - alpha= 86.575 beta= 91.801 gamma= 93.831 - omega= 723.1 - - density cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1655 waves 1655 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62579835 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:48:48 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2088699398E+03 -0.37751E-03 0.70555E-01 - 20 -0.2088706192E+03 -0.49077E-05 0.19262E-04 - 30 -0.2088706291E+03 -0.98196E-07 0.23988E-06 - 40 -0.2088706293E+03 -0.16383E-08 0.40560E-08 - 50 -0.2088706293E+03 -0.70892E-09 0.13461E-10 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:49:02 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2088706293E+03 ( -0.99462E+01/ion) - total orbital energy: 0.2259034106E+02 ( 0.47063E+00/electron) - hartree energy : 0.4519486117E+02 ( 0.94156E+00/electron) - exc-corr energy : -0.5274275768E+02 ( -0.10988E+01/electron) - ion-ion energy : -0.2017226017E+03 ( -0.96058E+01/ion) - - kinetic (planewave) : 0.1489309263E+03 ( 0.31027E+01/electron) - V_local (planewave) : -0.1444065730E+03 ( -0.30085E+01/electron) - V_nl (planewave) : -0.4124484441E+01 ( -0.85927E-01/electron) - V_Coul (planewave) : 0.9038972233E+02 ( 0.18831E+01/electron) - V_xc. (planewave) : -0.6819925017E+02 ( -0.14208E+01/electron) - Virial Coefficient : -0.8483166551E+00 - - orbital energies: - 0.6103956E+00 ( 16.610eV) - 0.5961419E+00 ( 16.222eV) - 0.5854615E+00 ( 15.931eV) - 0.5556777E+00 ( 15.121eV) - 0.5487225E+00 ( 14.932eV) - 0.5302630E+00 ( 14.429eV) - 0.5257421E+00 ( 14.306eV) - 0.5185236E+00 ( 14.110eV) - 0.4918944E+00 ( 13.385eV) - 0.4857518E+00 ( 13.218eV) - 0.4661269E+00 ( 12.684eV) - 0.4645727E+00 ( 12.642eV) - 0.4600243E+00 ( 12.518eV) - 0.4409582E+00 ( 11.999eV) - 0.4374523E+00 ( 11.904eV) - 0.4306414E+00 ( 11.718eV) - 0.4057765E+00 ( 11.042eV) - 0.4055614E+00 ( 11.036eV) - 0.3891451E+00 ( 10.589eV) - 0.3522136E+00 ( 9.584eV) - 0.3435357E+00 ( 9.348eV) - 0.3355058E+00 ( 9.130eV) - 0.3326401E+00 ( 9.052eV) - 0.3108117E+00 ( 8.458eV) - 0.3048851E+00 ( 8.296eV) - 0.2998540E+00 ( 8.160eV) - 0.2836808E+00 ( 7.719eV) - 0.2710489E+00 ( 7.376eV) - 0.2526974E+00 ( 6.876eV) - 0.2337857E+00 ( 6.362eV) - 0.2140771E+00 ( 5.825eV) - 0.2010058E+00 ( 5.470eV) - 0.1753598E+00 ( 4.772eV) - 0.1723293E+00 ( 4.689eV) - 0.1694755E+00 ( 4.612eV) - 0.1291091E+00 ( 3.513eV) - -0.7368434E-01 ( -2.005eV) - -0.7821460E-01 ( -2.128eV) - -0.1383067E+00 ( -3.764eV) - -0.1454649E+00 ( -3.958eV) - -0.1567582E+00 ( -4.266eV) - -0.1832122E+00 ( -4.985eV) - -0.1849263E+00 ( -5.032eV) - -0.2338246E+00 ( -6.363eV) - -0.2503146E+00 ( -6.811eV) - -0.2869946E+00 ( -7.810eV) - -0.2991240E+00 ( -8.140eV) - -0.4048532E+00 ( -11.017eV) - - Total PSPW energy : -0.2088706293E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.308029E+01 - main loop : 0.143509E+02 - epilogue : 0.396061E-01 - total : 0.174708E+02 - cputime/step: 0.149488E+00 ( 96 evalulations, 42 linesearches) - - -Time spent doing total step - FFTs : 0.119594E+00 0.124577E-02 - dot products : 0.261914E+01 0.272827E-01 - geodesic : 0.281502E+01 0.293231E-01 - ffm_dgemm : 0.537107E+00 0.559486E-02 - fmf_dgemm : 0.211350E+01 0.220156E-01 - m_diagonalize : 0.499506E-01 0.520319E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.340109E+00 0.354281E-02 - local pseudopotentials : 0.744104E-03 0.775109E-05 - non-local pseudopotentials : 0.318165E+01 0.331422E-01 - hartree potentials : 0.120432E-01 0.125450E-03 - ion-ion interaction : 0.147632E+01 0.153783E-01 - structure factors : 0.108637E+00 0.113163E-02 - phase factors : 0.519753E-04 0.541409E-06 - masking and packing : 0.509619E+00 0.530853E-02 - queue fft : 0.452638E+01 0.471498E-01 - queue fft (serial) : 0.245135E+01 0.255349E-01 - queue fft (message passing): 0.173786E+01 0.181027E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:49:02 2011 <<< - Line search: - step= 0.76 grad=-1.7D-02 hess= 9.6D-02 energy= -208.870629 mode=bracket - new step= 0.09 predicted energy= -208.914187 - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:49:02 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.631 -0.298 0.630 > - a2=< -0.242 11.241 0.112 > - a3=< -1.263 0.455 9.623 > - reciprocal: b1=< 0.937 0.019 0.122 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.244 c= 9.716 - alpha= 86.588 beta= 92.170 gamma= 93.731 - omega= 725.2 + lattice: a1=< 6.529 -0.342 0.844 > + a2=< -0.083 10.950 0.042 > + a3=< -1.273 0.011 9.959 > + reciprocal: b1=< 0.947 0.007 0.121 > + b2=< 0.030 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.593 b= 10.950 c= 10.040 + alpha= 89.660 beta= 89.922 gamma= 93.374 + omega= 723.5 density cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) wavefnc cutoff= 21.000 fft= 16x 24x 24( 1662 waves 1662 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62565543 + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62330045 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -284743,86 +316732,86 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:49:05 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 11:43:43 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089028895E+03 -0.31412E-03 0.55223E-01 - 20 -0.2089034529E+03 -0.42637E-05 0.16275E-04 - 30 -0.2089034617E+03 -0.89182E-07 0.22165E-06 - 40 -0.2089034618E+03 -0.15584E-08 0.39434E-08 - 50 -0.2089034619E+03 -0.57838E-09 0.12962E-10 + 10 -0.2088846546E+03 -0.99556E-04 0.14976E-01 + 20 -0.2088848441E+03 -0.14514E-05 0.59353E-05 + 30 -0.2088848470E+03 -0.32891E-07 0.95017E-07 + 40 -0.2088848471E+03 -0.52438E-09 0.16469E-08 + 50 -0.2088848471E+03 -0.35755E-09 0.15690E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:49:20 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 11:43:58 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089034619E+03 ( -0.99478E+01/ion) - total orbital energy: 0.2249469430E+02 ( 0.46864E+00/electron) - hartree energy : 0.4518642009E+02 ( 0.94138E+00/electron) - exc-corr energy : -0.5270779016E+02 ( -0.10981E+01/electron) - ion-ion energy : -0.2016580043E+03 ( -0.96028E+01/ion) + total energy : -0.2088848471E+03 ( -0.99469E+01/ion) + total orbital energy: 0.2283814120E+02 ( 0.47579E+00/electron) + hartree energy : 0.4620911324E+02 ( 0.96269E+00/electron) + exc-corr energy : -0.5265427962E+02 ( -0.10970E+01/electron) + ion-ion energy : -0.2009537701E+03 ( -0.95692E+01/ion) - kinetic (planewave) : 0.1487974633E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1444018201E+03 ( -0.30084E+01/electron) - V_nl (planewave) : -0.4119730718E+01 ( -0.85828E-01/electron) - V_Coul (planewave) : 0.9037284019E+02 ( 0.18828E+01/electron) - V_xc. (planewave) : -0.6815405838E+02 ( -0.14199E+01/electron) - Virial Coefficient : -0.8488234020E+00 + kinetic (planewave) : 0.1485935012E+03 ( 0.30957E+01/electron) + V_local (planewave) : -0.1458634108E+03 ( -0.30388E+01/electron) + V_nl (planewave) : -0.4216000923E+01 ( -0.87833E-01/electron) + V_Coul (planewave) : 0.9241822647E+02 ( 0.19254E+01/electron) + V_xc. (planewave) : -0.6809417468E+02 ( -0.14186E+01/electron) + Virial Coefficient : -0.8463045757E+00 orbital energies: - 0.6076268E+00 ( 16.534eV) - 0.5942923E+00 ( 16.172eV) - 0.5825980E+00 ( 15.853eV) - 0.5539262E+00 ( 15.073eV) - 0.5479275E+00 ( 14.910eV) - 0.5293241E+00 ( 14.404eV) - 0.5208230E+00 ( 14.172eV) - 0.5128877E+00 ( 13.956eV) - 0.4905836E+00 ( 13.350eV) - 0.4842088E+00 ( 13.176eV) - 0.4635059E+00 ( 12.613eV) - 0.4611314E+00 ( 12.548eV) - 0.4552148E+00 ( 12.387eV) - 0.4434634E+00 ( 12.067eV) - 0.4350349E+00 ( 11.838eV) - 0.4325578E+00 ( 11.771eV) - 0.4066470E+00 ( 11.066eV) - 0.4051752E+00 ( 11.025eV) - 0.3877633E+00 ( 10.552eV) - 0.3528045E+00 ( 9.600eV) - 0.3415324E+00 ( 9.294eV) - 0.3365583E+00 ( 9.158eV) - 0.3311442E+00 ( 9.011eV) - 0.3090826E+00 ( 8.411eV) - 0.3018639E+00 ( 8.214eV) - 0.2974238E+00 ( 8.093eV) - 0.2844666E+00 ( 7.741eV) - 0.2723470E+00 ( 7.411eV) - 0.2525691E+00 ( 6.873eV) - 0.2333627E+00 ( 6.350eV) - 0.2107154E+00 ( 5.734eV) - 0.2020061E+00 ( 5.497eV) - 0.1745602E+00 ( 4.750eV) - 0.1717282E+00 ( 4.673eV) - 0.1696065E+00 ( 4.615eV) - 0.1312383E+00 ( 3.571eV) - -0.7410714E-01 ( -2.017eV) - -0.8295986E-01 ( -2.257eV) - -0.1369696E+00 ( -3.727eV) - -0.1457603E+00 ( -3.966eV) - -0.1580639E+00 ( -4.301eV) - -0.1838336E+00 ( -5.002eV) - -0.1851658E+00 ( -5.039eV) - -0.2336114E+00 ( -6.357eV) - -0.2509770E+00 ( -6.829eV) - -0.2864953E+00 ( -7.796eV) - -0.2987111E+00 ( -8.128eV) - -0.4036996E+00 ( -10.985eV) + 0.6178580E+00 ( 16.813eV) + 0.5981822E+00 ( 16.277eV) + 0.5796290E+00 ( 15.773eV) + 0.5686927E+00 ( 15.475eV) + 0.5592878E+00 ( 15.219eV) + 0.5354249E+00 ( 14.570eV) + 0.5290890E+00 ( 14.397eV) + 0.5241240E+00 ( 14.262eV) + 0.4991962E+00 ( 13.584eV) + 0.4909852E+00 ( 13.360eV) + 0.4782406E+00 ( 13.014eV) + 0.4603532E+00 ( 12.527eV) + 0.4546539E+00 ( 12.372eV) + 0.4393082E+00 ( 11.954eV) + 0.4294523E+00 ( 11.686eV) + 0.4194915E+00 ( 11.415eV) + 0.4127518E+00 ( 11.232eV) + 0.4035079E+00 ( 10.980eV) + 0.3867463E+00 ( 10.524eV) + 0.3625711E+00 ( 9.866eV) + 0.3609855E+00 ( 9.823eV) + 0.3392147E+00 ( 9.231eV) + 0.3306559E+00 ( 8.998eV) + 0.3196092E+00 ( 8.697eV) + 0.2995495E+00 ( 8.151eV) + 0.2994897E+00 ( 8.150eV) + 0.2842935E+00 ( 7.736eV) + 0.2795562E+00 ( 7.607eV) + 0.2548949E+00 ( 6.936eV) + 0.2297061E+00 ( 6.251eV) + 0.2088561E+00 ( 5.683eV) + 0.2029620E+00 ( 5.523eV) + 0.1909919E+00 ( 5.197eV) + 0.1757534E+00 ( 4.783eV) + 0.1603371E+00 ( 4.363eV) + 0.1393796E+00 ( 3.793eV) + -0.7190245E-01 ( -1.957eV) + -0.7494431E-01 ( -2.039eV) + -0.1274236E+00 ( -3.467eV) + -0.1485620E+00 ( -4.043eV) + -0.1488759E+00 ( -4.051eV) + -0.1735092E+00 ( -4.721eV) + -0.1779410E+00 ( -4.842eV) + -0.2458973E+00 ( -6.691eV) + -0.2499846E+00 ( -6.802eV) + -0.2804397E+00 ( -7.631eV) + -0.3015105E+00 ( -8.205eV) + -0.4057200E+00 ( -11.040eV) - Total PSPW energy : -0.2089034619E+03 + Total PSPW energy : -0.2088848471E+03 === Spin Contamination === @@ -284858,40 +316847,43 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.306743E+01 - main loop : 0.145669E+02 - epilogue : 0.396931E-01 - total : 0.176740E+02 - cputime/step: 0.153336E+00 ( 95 evalulations, 42 linesearches) + prologue : 0.305805E+01 + main loop : 0.151093E+02 + epilogue : 0.366259E-01 + total : 0.182040E+02 + cputime/step: 0.160737E+00 ( 94 evalulations, 41 linesearches) Time spent doing total step - FFTs : 0.119435E+00 0.125721E-02 - dot products : 0.264030E+01 0.277927E-01 - geodesic : 0.290302E+01 0.305581E-01 - ffm_dgemm : 0.537998E+00 0.566313E-02 - fmf_dgemm : 0.213798E+01 0.225051E-01 - m_diagonalize : 0.494533E-01 0.520561E-03 + FFTs : 0.114983E+00 0.122322E-02 + dot products : 0.296732E+01 0.315672E-01 + geodesic : 0.275363E+01 0.292939E-01 + ffm_dgemm : 0.496068E+00 0.527732E-02 + fmf_dgemm : 0.214015E+01 0.227676E-01 + m_diagonalize : 0.481956E-01 0.512719E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.336970E+00 0.354706E-02 - local pseudopotentials : 0.792027E-03 0.833712E-05 - non-local pseudopotentials : 0.330466E+01 0.347859E-01 - hartree potentials : 0.124245E-01 0.130784E-03 - ion-ion interaction : 0.147688E+01 0.155461E-01 - structure factors : 0.107898E+00 0.113577E-02 - phase factors : 0.500679E-04 0.527031E-06 - masking and packing : 0.504326E+00 0.530869E-02 - queue fft : 0.453606E+01 0.477479E-01 - queue fft (serial) : 0.245859E+01 0.258799E-01 - queue fft (message passing): 0.172739E+01 0.181831E-01 + exchange correlation : 0.331243E+00 0.352386E-02 + local pseudopotentials : 0.571012E-03 0.607460E-05 + non-local pseudopotentials : 0.401137E+01 0.426742E-01 + hartree potentials : 0.146348E-01 0.155690E-03 + ion-ion interaction : 0.147502E+01 0.156917E-01 + structure factors : 0.120223E+00 0.127897E-02 + phase factors : 0.650883E-04 0.692428E-06 + masking and packing : 0.430497E+00 0.457976E-02 + queue fft : 0.432956E+01 0.460592E-01 + queue fft (serial) : 0.234007E+01 0.248944E-01 + queue fft (message passing): 0.163019E+01 0.173425E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:49:20 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 11:43:58 2011 <<< + Line search: + step= 0.31 grad=-3.7D-02 hess= 2.9D-01 energy= -208.884847 mode=bracket + new step= 0.06 predicted energy= -208.901610 **************************************************** * * * NWPW PSPW Calculation * @@ -284907,7 +316899,284 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:49:20 2011 <<< + >>> JOB STARTED AT Thu Apr 7 11:43:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.551 -0.288 0.842 > + a2=< -0.082 10.954 0.041 > + a3=< -1.294 0.006 9.959 > + reciprocal: b1=< 0.944 0.007 0.123 > + b2=< 0.025 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.612 b= 10.954 c= 10.043 + alpha= 89.698 beta= 90.081 gamma= 92.891 + omega= 726.4 + + density cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1670 waves 1670 per task) + ewald summation: cut radius= 2.10 and 8 + madelung= 1.62464904 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:44:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088960269E+03 -0.61951E-04 0.93497E-02 + 20 -0.2088961456E+03 -0.94829E-06 0.35943E-05 + 30 -0.2088961475E+03 -0.22114E-07 0.61818E-07 + 40 -0.2088961475E+03 -0.36938E-09 0.11002E-08 + 50 -0.2088961475E+03 -0.25594E-09 0.11107E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:44:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088961475E+03 ( -0.99474E+01/ion) + total orbital energy: 0.2263589509E+02 ( 0.47158E+00/electron) + hartree energy : 0.4601141265E+02 ( 0.95857E+00/electron) + exc-corr energy : -0.5261418632E+02 ( -0.10961E+01/electron) + ion-ion energy : -0.2009476827E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1484208034E+03 ( 0.30921E+01/electron) + V_local (planewave) : -0.1455546336E+03 ( -0.30324E+01/electron) + V_nl (planewave) : -0.4211860975E+01 ( -0.87747E-01/electron) + V_Coul (planewave) : 0.9202282530E+02 ( 0.19171E+01/electron) + V_xc. (planewave) : -0.6804123907E+02 ( -0.14175E+01/electron) + Virial Coefficient : -0.8474883941E+00 + + orbital energies: + 0.6148757E+00 ( 16.732eV) + 0.5952446E+00 ( 16.198eV) + 0.5784124E+00 ( 15.740eV) + 0.5674521E+00 ( 15.441eV) + 0.5568516E+00 ( 15.153eV) + 0.5360366E+00 ( 14.586eV) + 0.5254474E+00 ( 14.298eV) + 0.5214734E+00 ( 14.190eV) + 0.4958585E+00 ( 13.493eV) + 0.4882029E+00 ( 13.285eV) + 0.4730774E+00 ( 12.873eV) + 0.4574778E+00 ( 12.449eV) + 0.4538199E+00 ( 12.349eV) + 0.4348829E+00 ( 11.834eV) + 0.4291520E+00 ( 11.678eV) + 0.4163891E+00 ( 11.331eV) + 0.4111867E+00 ( 11.189eV) + 0.4001830E+00 ( 10.890eV) + 0.3844176E+00 ( 10.461eV) + 0.3597143E+00 ( 9.788eV) + 0.3575866E+00 ( 9.731eV) + 0.3379800E+00 ( 9.197eV) + 0.3283689E+00 ( 8.935eV) + 0.3168390E+00 ( 8.622eV) + 0.2980239E+00 ( 8.110eV) + 0.2976530E+00 ( 8.100eV) + 0.2833971E+00 ( 7.712eV) + 0.2785136E+00 ( 7.579eV) + 0.2531044E+00 ( 6.887eV) + 0.2276039E+00 ( 6.193eV) + 0.2060800E+00 ( 5.608eV) + 0.2022578E+00 ( 5.504eV) + 0.1888212E+00 ( 5.138eV) + 0.1734578E+00 ( 4.720eV) + 0.1589625E+00 ( 4.326eV) + 0.1366186E+00 ( 3.718eV) + -0.7308899E-01 ( -1.989eV) + -0.7722739E-01 ( -2.101eV) + -0.1291194E+00 ( -3.514eV) + -0.1509831E+00 ( -4.108eV) + -0.1515499E+00 ( -4.124eV) + -0.1756419E+00 ( -4.779eV) + -0.1811412E+00 ( -4.929eV) + -0.2467836E+00 ( -6.715eV) + -0.2512805E+00 ( -6.838eV) + -0.2811723E+00 ( -7.651eV) + -0.3031052E+00 ( -8.248eV) + -0.4063832E+00 ( -11.058eV) + + Total PSPW energy : -0.2088961475E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305548E+01 + main loop : 0.155448E+02 + epilogue : 0.371702E-01 + total : 0.186375E+02 + cputime/step: 0.161925E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.116534E+00 0.121390E-02 + dot products : 0.316320E+01 0.329500E-01 + geodesic : 0.289643E+01 0.301711E-01 + ffm_dgemm : 0.501522E+00 0.522418E-02 + fmf_dgemm : 0.218687E+01 0.227799E-01 + m_diagonalize : 0.479615E-01 0.499599E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.338284E+00 0.352379E-02 + local pseudopotentials : 0.609875E-03 0.635286E-05 + non-local pseudopotentials : 0.411145E+01 0.428276E-01 + hartree potentials : 0.148551E-01 0.154741E-03 + ion-ion interaction : 0.147469E+01 0.153613E-01 + structure factors : 0.122953E+00 0.128076E-02 + phase factors : 0.629425E-04 0.655651E-06 + masking and packing : 0.444384E+00 0.462900E-02 + queue fft : 0.442734E+01 0.461181E-01 + queue fft (serial) : 0.237312E+01 0.247200E-01 + queue fft (message passing): 0.168326E+01 0.175340E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:44:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:44:17 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -284937,7 +317206,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995416329930 48.00000000000000 4.5836700699908306E-005 + 47.99995853693310 47.99999999999999 4.1463066899893875E-005 number of processors used: 1 processor grid : 1 x 1 @@ -284994,20 +317263,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.297 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.269 0.455 9.624 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.718 - alpha= 86.589 beta= 92.205 gamma= 93.721 - omega= 725.4 + lattice: a1=< 6.556 -0.277 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.113 gamma= 92.794 + omega= 727.0 - density cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1663 waves 1663 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62564178 + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492684 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -285022,85 +317291,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:49:23 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 11:44:20 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089103122E+03 -0.36748E-05 0.53354E-03 - 20 -0.2089103187E+03 -0.42854E-07 0.19947E-06 - 30 -0.2089103188E+03 -0.86722E-09 0.20979E-08 - 40 -0.2089103188E+03 -0.56932E-09 0.28256E-11 + 10 -0.2088991996E+03 -0.31342E-05 0.38113E-03 + 20 -0.2088992056E+03 -0.45018E-07 0.19913E-06 + 30 -0.2088992057E+03 -0.10031E-08 0.30515E-08 + 40 -0.2088992057E+03 -0.67193E-09 0.39261E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:49:34 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 11:44:31 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089103188E+03 ( -0.99481E+01/ion) - total orbital energy: 0.2248418700E+02 ( 0.46842E+00/electron) - hartree energy : 0.4519025640E+02 ( 0.94146E+00/electron) - exc-corr energy : -0.5270528331E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016498182E+03 ( -0.96024E+01/ion) + total energy : -0.2088992057E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259485938E+02 ( 0.47073E+00/electron) + hartree energy : 0.4597384910E+02 ( 0.95779E+00/electron) + exc-corr energy : -0.5260633256E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009447490E+03 ( -0.95688E+01/ion) - kinetic (planewave) : 0.1487941241E+03 ( 0.30999E+01/electron) - V_local (planewave) : -0.1444167390E+03 ( -0.30087E+01/electron) - V_nl (planewave) : -0.4122858867E+01 ( -0.85893E-01/electron) - V_Coul (planewave) : 0.9038051281E+02 ( 0.18829E+01/electron) - V_xc. (planewave) : -0.6815085206E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8488906257E+00 + kinetic (planewave) : 0.1483876025E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454986078E+03 ( -0.30312E+01/electron) + V_nl (planewave) : -0.4210968010E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9194769820E+02 ( 0.19156E+01/electron) + V_xc. (planewave) : -0.6803086551E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477308144E+00 orbital energies: - 0.6069930E+00 ( 16.517eV) - 0.5940970E+00 ( 16.166eV) - 0.5825355E+00 ( 15.852eV) - 0.5537634E+00 ( 15.069eV) - 0.5478905E+00 ( 14.909eV) - 0.5287563E+00 ( 14.388eV) - 0.5203931E+00 ( 14.161eV) - 0.5121049E+00 ( 13.935eV) - 0.4905080E+00 ( 13.348eV) - 0.4841888E+00 ( 13.176eV) - 0.4633461E+00 ( 12.608eV) - 0.4608209E+00 ( 12.540eV) - 0.4549234E+00 ( 12.379eV) - 0.4437864E+00 ( 12.076eV) - 0.4346718E+00 ( 11.828eV) - 0.4327764E+00 ( 11.777eV) - 0.4068325E+00 ( 11.071eV) - 0.4052732E+00 ( 11.028eV) - 0.3876127E+00 ( 10.548eV) - 0.3528901E+00 ( 9.603eV) - 0.3413467E+00 ( 9.289eV) - 0.3365483E+00 ( 9.158eV) - 0.3310049E+00 ( 9.007eV) - 0.3088878E+00 ( 8.405eV) - 0.3014955E+00 ( 8.204eV) - 0.2970764E+00 ( 8.084eV) - 0.2844248E+00 ( 7.740eV) - 0.2723839E+00 ( 7.412eV) - 0.2525075E+00 ( 6.871eV) - 0.2333682E+00 ( 6.350eV) - 0.2104352E+00 ( 5.726eV) - 0.2020619E+00 ( 5.498eV) - 0.1743171E+00 ( 4.743eV) - 0.1717562E+00 ( 4.674eV) - 0.1695881E+00 ( 4.615eV) - 0.1313900E+00 ( 3.575eV) - -0.7402982E-01 ( -2.014eV) - -0.8333592E-01 ( -2.268eV) - -0.1367701E+00 ( -3.722eV) - -0.1457517E+00 ( -3.966eV) - -0.1581477E+00 ( -4.303eV) - -0.1839426E+00 ( -5.005eV) - -0.1852048E+00 ( -5.040eV) - -0.2335426E+00 ( -6.355eV) - -0.2511027E+00 ( -6.833eV) - -0.2864670E+00 ( -7.795eV) - -0.2987238E+00 ( -8.129eV) - -0.4036440E+00 ( -10.984eV) + 0.6143592E+00 ( 16.718eV) + 0.5947002E+00 ( 16.183eV) + 0.5782728E+00 ( 15.736eV) + 0.5673343E+00 ( 15.438eV) + 0.5564083E+00 ( 15.141eV) + 0.5359611E+00 ( 14.584eV) + 0.5246339E+00 ( 14.276eV) + 0.5208428E+00 ( 14.173eV) + 0.4952358E+00 ( 13.476eV) + 0.4876796E+00 ( 13.271eV) + 0.4719161E+00 ( 12.842eV) + 0.4568235E+00 ( 12.431eV) + 0.4536343E+00 ( 12.344eV) + 0.4340444E+00 ( 11.811eV) + 0.4290568E+00 ( 11.675eV) + 0.4157552E+00 ( 11.313eV) + 0.4109160E+00 ( 11.182eV) + 0.3994533E+00 ( 10.870eV) + 0.3839836E+00 ( 10.449eV) + 0.3591270E+00 ( 9.772eV) + 0.3568818E+00 ( 9.711eV) + 0.3376445E+00 ( 9.188eV) + 0.3278573E+00 ( 8.922eV) + 0.3162475E+00 ( 8.606eV) + 0.2977079E+00 ( 8.101eV) + 0.2973356E+00 ( 8.091eV) + 0.2832445E+00 ( 7.708eV) + 0.2783563E+00 ( 7.575eV) + 0.2528076E+00 ( 6.879eV) + 0.2271535E+00 ( 6.181eV) + 0.2056459E+00 ( 5.596eV) + 0.2021017E+00 ( 5.500eV) + 0.1883764E+00 ( 5.126eV) + 0.1729101E+00 ( 4.705eV) + 0.1586742E+00 ( 4.318eV) + 0.1360351E+00 ( 3.702eV) + -0.7331249E-01 ( -1.995eV) + -0.7764800E-01 ( -2.113eV) + -0.1294561E+00 ( -3.523eV) + -0.1514107E+00 ( -4.120eV) + -0.1521406E+00 ( -4.140eV) + -0.1760832E+00 ( -4.792eV) + -0.1817956E+00 ( -4.947eV) + -0.2469950E+00 ( -6.721eV) + -0.2515530E+00 ( -6.845eV) + -0.2813105E+00 ( -7.655eV) + -0.3034459E+00 ( -8.257eV) + -0.4065377E+00 ( -11.063eV) - Total PSPW energy : -0.2089103188E+03 + Total PSPW energy : -0.2088992057E+03 === Spin Contamination === @@ -285136,40 +317405,40 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307897E+01 - main loop : 0.106828E+02 - epilogue : 0.400679E-01 - total : 0.138018E+02 - cputime/step: 0.150462E+00 ( 71 evalulations, 31 linesearches) + prologue : 0.307583E+01 + main loop : 0.114520E+02 + epilogue : 0.386739E-01 + total : 0.145665E+02 + cputime/step: 0.159056E+00 ( 72 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.902131E-01 0.127061E-02 - dot products : 0.186885E+01 0.263218E-01 - geodesic : 0.190337E+01 0.268081E-01 - ffm_dgemm : 0.397116E+00 0.559318E-02 - fmf_dgemm : 0.155846E+01 0.219501E-01 - m_diagonalize : 0.369544E-01 0.520485E-03 + FFTs : 0.883503E-01 0.122709E-02 + dot products : 0.228756E+01 0.317717E-01 + geodesic : 0.193583E+01 0.268866E-01 + ffm_dgemm : 0.376350E+00 0.522709E-02 + fmf_dgemm : 0.156822E+01 0.217808E-01 + m_diagonalize : 0.364022E-01 0.505586E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.251837E+00 0.354700E-02 - local pseudopotentials : 0.638008E-03 0.898603E-05 - non-local pseudopotentials : 0.246513E+01 0.347201E-01 - hartree potentials : 0.888777E-02 0.125180E-03 - ion-ion interaction : 0.118103E+01 0.166342E-01 - structure factors : 0.843406E-01 0.118790E-02 - phase factors : 0.510216E-04 0.718614E-06 - masking and packing : 0.379707E+00 0.534798E-02 - queue fft : 0.337842E+01 0.475833E-01 - queue fft (serial) : 0.182859E+01 0.257548E-01 - queue fft (message passing): 0.128738E+01 0.181321E-01 + exchange correlation : 0.253807E+00 0.352509E-02 + local pseudopotentials : 0.607967E-03 0.844399E-05 + non-local pseudopotentials : 0.304866E+01 0.423426E-01 + hartree potentials : 0.108330E-01 0.150459E-03 + ion-ion interaction : 0.117977E+01 0.163857E-01 + structure factors : 0.959623E-01 0.133281E-02 + phase factors : 0.760555E-04 0.105633E-05 + masking and packing : 0.323663E+00 0.449532E-02 + queue fft : 0.329983E+01 0.458310E-01 + queue fft (serial) : 0.177358E+01 0.246331E-01 + queue fft (message passing): 0.124711E+01 0.173210E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:49:34 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 11:44:31 2011 <<< **************************************************** * * * NWPW PSPW Calculation * @@ -285185,282 +317454,7 @@ Time spent doing total step * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:49:34 2011 <<< - ================ input data ======================== - pseudopotential is not correctly formatted: - Si.vpp - - Generated formatted_filename: /scratch/talc3/Si.vpp - pseudopotential is not correctly formatted: - Mg.vpp - - Generated formatted_filename: /scratch/talc3/Mg.vpp - pseudopotential is not correctly formatted: - O.vpp - - Generated formatted_filename: /scratch/talc3/O.vpp - pseudopotential is not correctly formatted: - H.vpp - - Generated formatted_filename: /scratch/talc3/H.vpp - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - Error reading psi - bad unitcell - - Ignored if the following parameter is set - - set nwpw:psi_nolattice .true. - - input psi filename:/scratch/talc3/talc3.movecs - - number of processors used: 1 - processor grid : 1 x 1 - parallel mapping :2d hilbert - parallel mapping : balanced - - options: - boundary conditions = periodic (version3) - electron spin = restricted - exchange-correlation = LDA (Vosko et al) parameterization - - elements involved in the cluster: - 1: Si valence charge: 4.0000 lmax= 2 - comment : Hamann pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 1.059 1.286 1.286 - - 2: Mg valence charge: 2.0000 lmax= 2 - comment : Troullier-Martins pseudopotential - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - semicore corrections included : 1.730 (radius) 0.719 (charge) - cutoff = 2.592 2.592 2.592 - - 3: O valence charge: 6.0000 lmax= 2 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 2 - local potential used : 2 - number of non-local projections: 4 - cutoff = 0.700 0.700 0.700 - - 4: H valence charge: 1.0000 lmax= 1 - comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp - pseudpotential type : 0 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 - cutoff = 0.800 0.800 - - - total charge: 0.000 - - atomic composition: - Si : 4 Mg : 3 O : 12 H : 2 - - number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) - - supercell: - cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.229 gamma= 93.715 - omega= 725.5 - - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563269 - - technical parameters: - time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-08 (energy) 0.100E-08 (density) - maximum iterations = 1000 ( 10 inner 100 outer ) - - - - - -== Energy Calculation == - - - ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:49:37 2011 <<< - iter. Energy DeltaE DeltaRho - ------------------------------------------------------ - 10 -0.2089172433E+03 -0.15244E-05 0.23876E-03 - 20 -0.2089172460E+03 -0.20411E-07 0.79330E-07 - 30 -0.2089172461E+03 -0.87965E-09 0.93330E-09 - *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:49:46 2011 <<< - - -== Summary Of Results == - - number of electrons: spin up= 48.00000 down= 48.00000 (real space) - - total energy : -0.2089172461E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247757077E+02 ( 0.46828E+00/electron) - hartree energy : 0.4519587397E+02 ( 0.94158E+00/electron) - exc-corr energy : -0.5270396926E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016441651E+03 ( -0.96021E+01/ion) - - kinetic (planewave) : 0.1487995895E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1444333715E+03 ( -0.30090E+01/electron) - V_nl (planewave) : -0.4131203644E+01 ( -0.86067E-01/electron) - V_Coul (planewave) : 0.9039174794E+02 ( 0.18832E+01/electron) - V_xc. (planewave) : -0.6814919151E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489406399E+00 - - orbital energies: - 0.6069354E+00 ( 16.516eV) - 0.5940508E+00 ( 16.165eV) - 0.5824732E+00 ( 15.850eV) - 0.5537706E+00 ( 15.069eV) - 0.5479225E+00 ( 14.910eV) - 0.5287615E+00 ( 14.388eV) - 0.5202859E+00 ( 14.158eV) - 0.5115426E+00 ( 13.920eV) - 0.4901935E+00 ( 13.339eV) - 0.4835694E+00 ( 13.159eV) - 0.4632005E+00 ( 12.604eV) - 0.4605820E+00 ( 12.533eV) - 0.4543123E+00 ( 12.363eV) - 0.4437895E+00 ( 12.076eV) - 0.4345791E+00 ( 11.826eV) - 0.4328515E+00 ( 11.779eV) - 0.4068230E+00 ( 11.070eV) - 0.4052703E+00 ( 11.028eV) - 0.3874222E+00 ( 10.542eV) - 0.3528953E+00 ( 9.603eV) - 0.3412834E+00 ( 9.287eV) - 0.3366716E+00 ( 9.161eV) - 0.3310112E+00 ( 9.007eV) - 0.3088520E+00 ( 8.404eV) - 0.3013332E+00 ( 8.200eV) - 0.2969054E+00 ( 8.079eV) - 0.2843594E+00 ( 7.738eV) - 0.2724481E+00 ( 7.414eV) - 0.2524714E+00 ( 6.870eV) - 0.2332189E+00 ( 6.346eV) - 0.2102224E+00 ( 5.720eV) - 0.2021561E+00 ( 5.501eV) - 0.1742670E+00 ( 4.742eV) - 0.1717618E+00 ( 4.674eV) - 0.1695737E+00 ( 4.614eV) - 0.1315405E+00 ( 3.579eV) - -0.7401480E-01 ( -2.014eV) - -0.8359040E-01 ( -2.275eV) - -0.1366271E+00 ( -3.718eV) - -0.1456916E+00 ( -3.965eV) - -0.1581610E+00 ( -4.304eV) - -0.1839680E+00 ( -5.006eV) - -0.1851897E+00 ( -5.039eV) - -0.2335054E+00 ( -6.354eV) - -0.2511580E+00 ( -6.834eV) - -0.2864190E+00 ( -7.794eV) - -0.2986555E+00 ( -8.127eV) - -0.4035412E+00 ( -10.981eV) - - Total PSPW energy : -0.2089172461E+03 - - -=== Spin Contamination === - - = 0.000000000000000 - = 0.000000000000000 - - - -== Center of Charge == - -spin up ( 0.0000, 0.0000, 0.0000 ) -spin down ( 0.0000, 0.0000, 0.0000 ) - total ( 0.0000, 0.0000, 0.0000 ) -ionic ( 0.0000, 0.0000, 0.0000 ) -crystal ( 0.0000, 0.0000, 0.0000 ) - - -== Crystal Dipole == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - -== Molecular Dipole wrt Center of Mass == - -mu = ( 0.0000, 0.0000, 0.0000 ) au -|mu| = 0.0000 au, 0.0000 Debye - - output psi filename:/scratch/talc3/talc3.movecs - - -== Timing == - -cputime in seconds - prologue : 0.306836E+01 - main loop : 0.963343E+01 - epilogue : 0.398951E-01 - total : 0.127417E+02 - cputime/step: 0.148207E+00 ( 65 evalulations, 28 linesearches) - - -Time spent doing total step - FFTs : 0.834970E-01 0.128457E-02 - dot products : 0.176078E+01 0.270889E-01 - geodesic : 0.187287E+01 0.288135E-01 - ffm_dgemm : 0.358993E+00 0.552297E-02 - fmf_dgemm : 0.141595E+01 0.217838E-01 - m_diagonalize : 0.335956E-01 0.516855E-03 - - m_tredq : 0.000000E+00 0.000000E+00 - - m_getdiags : 0.000000E+00 0.000000E+00 - - m_tqliq : 0.000000E+00 0.000000E+00 - - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.230363E+00 0.354404E-02 - local pseudopotentials : 0.940084E-03 0.144628E-04 - non-local pseudopotentials : 0.216824E+01 0.333575E-01 - hartree potentials : 0.865960E-02 0.133225E-03 - ion-ion interaction : 0.885460E+00 0.136225E-01 - structure factors : 0.684993E-01 0.105384E-02 - phase factors : 0.491142E-04 0.755603E-06 - masking and packing : 0.350818E+00 0.539720E-02 - queue fft : 0.310449E+01 0.477615E-01 - queue fft (serial) : 0.167021E+01 0.256955E-01 - queue fft (message passing): 0.118881E+01 0.182894E-01 - HFX potential : 0.000000E+00 0.000000E+00 - qmmm LJ : 0.000000E+00 0.000000E+00 - qmmm residual Q : 0.000000E+00 0.000000E+00 - - >>> JOB COMPLETED AT Fri Apr 1 12:49:46 2011 <<< - **************************************************** - * * - * NWPW PSPW Calculation * - * * - * [ (Grassman/Stiefel manifold implementation) ] * - * * - * [ NorthWest Chemistry implementation ] * - * * - * version #5.10 06/12/02 * - * * - * This code was developed by Eric J. Bylaska, * - * and was based upon algorithms and code * - * developed by the group of Prof. John H. Weare * - * * - **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:49:46 2011 <<< + >>> JOB STARTED AT Thu Apr 7 11:44:31 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -285490,7 +317484,7 @@ Time spent doing total step input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995423266895 47.99999999999999 4.5767331052104510E-005 + 47.99995895669911 48.00000000000000 4.1043300889498369E-005 number of processors used: 1 processor grid : 1 x 1 @@ -285547,20 +317541,20 @@ Time spent doing total step supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.240 11.242 0.112 > - a3=< -1.278 0.455 9.626 > - reciprocal: b1=< 0.936 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.669 b= 11.245 c= 9.721 - alpha= 86.591 beta= 92.252 gamma= 93.709 - omega= 725.7 + lattice: a1=< 6.559 -0.270 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.301 0.004 9.959 > + reciprocal: b1=< 0.942 0.007 0.123 > + b2=< 0.023 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.618 b= 10.956 c= 10.044 + alpha= 89.711 beta= 90.134 gamma= 92.730 + omega= 727.4 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62562360 + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62511334 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -285575,84 +317569,85 @@ Time spent doing total step ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:49:50 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 11:44:34 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089163786E+03 -0.14019E-05 0.23174E-03 - 20 -0.2089163810E+03 -0.16817E-07 0.67967E-07 - 30 -0.2089163810E+03 -0.75600E-09 0.75829E-09 + 10 -0.2088997983E+03 -0.16584E-05 0.18646E-03 + 20 -0.2088998014E+03 -0.22018E-07 0.10057E-06 + 30 -0.2088998014E+03 -0.55472E-09 0.14070E-08 + 40 -0.2088998014E+03 -0.30046E-09 0.17475E-11 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:49:59 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 11:44:46 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089163810E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247182211E+02 ( 0.46816E+00/electron) - hartree energy : 0.4519421870E+02 ( 0.94155E+00/electron) - exc-corr energy : -0.5270115693E+02 ( -0.10979E+01/electron) - ion-ion energy : -0.2016383551E+03 ( -0.96018E+01/ion) + total energy : -0.2088998014E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2256653078E+02 ( 0.47014E+00/electron) + hartree energy : 0.4594658511E+02 ( 0.95722E+00/electron) + exc-corr energy : -0.5260078841E+02 ( -0.10958E+01/electron) + ion-ion energy : -0.2009424770E+03 ( -0.95687E+01/ion) - kinetic (planewave) : 0.1487843483E+03 ( 0.30997E+01/electron) - V_local (planewave) : -0.1444286957E+03 ( -0.30089E+01/electron) - V_nl (planewave) : -0.4126740432E+01 ( -0.85974E-01/electron) - V_Coul (planewave) : 0.9038843740E+02 ( 0.18831E+01/electron) - V_xc. (planewave) : -0.6814552753E+02 ( -0.14197E+01/electron) - Virial Coefficient : -0.8489638032E+00 + kinetic (planewave) : 0.1483606437E+03 ( 0.30908E+01/electron) + V_local (planewave) : -0.1454570589E+03 ( -0.30304E+01/electron) + V_nl (planewave) : -0.4206705959E+01 ( -0.87640E-01/electron) + V_Coul (planewave) : 0.9189317023E+02 ( 0.19144E+01/electron) + V_xc. (planewave) : -0.6802351828E+02 ( -0.14172E+01/electron) + Virial Coefficient : -0.8478940895E+00 orbital energies: - 0.6068833E+00 ( 16.514eV) - 0.5940399E+00 ( 16.165eV) - 0.5826452E+00 ( 15.855eV) - 0.5537323E+00 ( 15.068eV) - 0.5479032E+00 ( 14.909eV) - 0.5286557E+00 ( 14.386eV) - 0.5200505E+00 ( 14.151eV) - 0.5109842E+00 ( 13.905eV) - 0.4901709E+00 ( 13.338eV) - 0.4834323E+00 ( 13.155eV) - 0.4631588E+00 ( 12.603eV) - 0.4604853E+00 ( 12.531eV) - 0.4540319E+00 ( 12.355eV) - 0.4438900E+00 ( 12.079eV) - 0.4343437E+00 ( 11.819eV) - 0.4329857E+00 ( 11.782eV) - 0.4069217E+00 ( 11.073eV) - 0.4051900E+00 ( 11.026eV) - 0.3873363E+00 ( 10.540eV) - 0.3529567E+00 ( 9.605eV) - 0.3411713E+00 ( 9.284eV) - 0.3367516E+00 ( 9.164eV) - 0.3308923E+00 ( 9.004eV) - 0.3087394E+00 ( 8.401eV) - 0.3011482E+00 ( 8.195eV) - 0.2967284E+00 ( 8.074eV) - 0.2843154E+00 ( 7.737eV) - 0.2725061E+00 ( 7.415eV) - 0.2524584E+00 ( 6.870eV) - 0.2331685E+00 ( 6.345eV) - 0.2100245E+00 ( 5.715eV) - 0.2022213E+00 ( 5.503eV) - 0.1742113E+00 ( 4.741eV) - 0.1717562E+00 ( 4.674eV) - 0.1695337E+00 ( 4.613eV) - 0.1316616E+00 ( 3.583eV) - -0.7404973E-01 ( -2.015eV) - -0.8393864E-01 ( -2.284eV) - -0.1365407E+00 ( -3.715eV) - -0.1457416E+00 ( -3.966eV) - -0.1582878E+00 ( -4.307eV) - -0.1840347E+00 ( -5.008eV) - -0.1852418E+00 ( -5.041eV) - -0.2334989E+00 ( -6.354eV) - -0.2512511E+00 ( -6.837eV) - -0.2864267E+00 ( -7.794eV) - -0.2986684E+00 ( -8.127eV) - -0.4034944E+00 ( -10.980eV) + 0.6140429E+00 ( 16.709eV) + 0.5942519E+00 ( 16.171eV) + 0.5783562E+00 ( 15.738eV) + 0.5673346E+00 ( 15.438eV) + 0.5559717E+00 ( 15.129eV) + 0.5354740E+00 ( 14.571eV) + 0.5240907E+00 ( 14.261eV) + 0.5203896E+00 ( 14.161eV) + 0.4949384E+00 ( 13.468eV) + 0.4875158E+00 ( 13.266eV) + 0.4714380E+00 ( 12.829eV) + 0.4564803E+00 ( 12.422eV) + 0.4535713E+00 ( 12.342eV) + 0.4335299E+00 ( 11.797eV) + 0.4291185E+00 ( 11.677eV) + 0.4152176E+00 ( 11.299eV) + 0.4106150E+00 ( 11.173eV) + 0.3990881E+00 ( 10.860eV) + 0.3836688E+00 ( 10.440eV) + 0.3587262E+00 ( 9.762eV) + 0.3563987E+00 ( 9.698eV) + 0.3374295E+00 ( 9.182eV) + 0.3276193E+00 ( 8.915eV) + 0.3157328E+00 ( 8.592eV) + 0.2972614E+00 ( 8.089eV) + 0.2971307E+00 ( 8.085eV) + 0.2830069E+00 ( 7.701eV) + 0.2783009E+00 ( 7.573eV) + 0.2526390E+00 ( 6.875eV) + 0.2270298E+00 ( 6.178eV) + 0.2053462E+00 ( 5.588eV) + 0.2019294E+00 ( 5.495eV) + 0.1879843E+00 ( 5.115eV) + 0.1725664E+00 ( 4.696eV) + 0.1583251E+00 ( 4.308eV) + 0.1355504E+00 ( 3.689eV) + -0.7349644E-01 ( -2.000eV) + -0.7795138E-01 ( -2.121eV) + -0.1296746E+00 ( -3.529eV) + -0.1517198E+00 ( -4.129eV) + -0.1525635E+00 ( -4.151eV) + -0.1764100E+00 ( -4.800eV) + -0.1822591E+00 ( -4.960eV) + -0.2471595E+00 ( -6.726eV) + -0.2517481E+00 ( -6.850eV) + -0.2814321E+00 ( -7.658eV) + -0.3037080E+00 ( -8.264eV) + -0.4066821E+00 ( -11.066eV) - Total PSPW energy : -0.2089163810E+03 + Total PSPW energy : -0.2088998014E+03 === Spin Contamination === @@ -285688,41 +317683,568 @@ mu = ( 0.0000, 0.0000, 0.0000 ) au == Timing == cputime in seconds - prologue : 0.307881E+01 - main loop : 0.919458E+01 - epilogue : 0.419981E-01 - total : 0.123154E+02 - cputime/step: 0.148300E+00 ( 62 evalulations, 28 linesearches) + prologue : 0.305917E+01 + main loop : 0.116633E+02 + epilogue : 0.369990E-01 + total : 0.147595E+02 + cputime/step: 0.157612E+00 ( 74 evalulations, 31 linesearches) Time spent doing total step - FFTs : 0.795331E-01 0.128279E-02 - dot products : 0.163908E+01 0.264368E-01 - geodesic : 0.171018E+01 0.275836E-01 - ffm_dgemm : 0.358424E+00 0.578103E-02 - fmf_dgemm : 0.139785E+01 0.225459E-01 - m_diagonalize : 0.336521E-01 0.542775E-03 + FFTs : 0.911903E-01 0.123230E-02 + dot products : 0.233465E+01 0.315494E-01 + geodesic : 0.199471E+01 0.269556E-01 + ffm_dgemm : 0.379349E+00 0.512634E-02 + fmf_dgemm : 0.157954E+01 0.213452E-01 + m_diagonalize : 0.369914E-01 0.499883E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.219936E+00 0.354735E-02 - local pseudopotentials : 0.657797E-03 0.106096E-04 - non-local pseudopotentials : 0.207865E+01 0.335266E-01 - hartree potentials : 0.835395E-02 0.134741E-03 - ion-ion interaction : 0.885834E+00 0.142876E-01 - structure factors : 0.669718E-01 0.108019E-02 - phase factors : 0.479221E-04 0.772938E-06 - masking and packing : 0.335157E+00 0.540576E-02 - queue fft : 0.295966E+01 0.477365E-01 - queue fft (serial) : 0.159305E+01 0.256943E-01 - queue fft (message passing): 0.113310E+01 0.182759E-01 + exchange correlation : 0.261658E+00 0.353592E-02 + local pseudopotentials : 0.593185E-03 0.801602E-05 + non-local pseudopotentials : 0.309663E+01 0.418464E-01 + hartree potentials : 0.109794E-01 0.148370E-03 + ion-ion interaction : 0.118916E+01 0.160698E-01 + structure factors : 0.975132E-01 0.131775E-02 + phase factors : 0.681877E-04 0.921456E-06 + masking and packing : 0.337840E+00 0.456541E-02 + queue fft : 0.338657E+01 0.457645E-01 + queue fft (serial) : 0.183018E+01 0.247321E-01 + queue fft (message passing): 0.127432E+01 0.172206E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:49:59 2011 <<< -warning: line search wanted E= -208.914187 found E= -208.903462 Flipped sign to alpha=-0.02 + >>> JOB COMPLETED AT Thu Apr 7 11:44:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:44:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc3/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc3/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc3/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc3/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc3/talc3.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995416607658 48.00000000000001 4.5833923415727895E-005 + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.113 gamma= 92.794 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492684 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:44:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992088E+03 -0.16364E-05 0.18306E-03 + 20 -0.2088992118E+03 -0.21599E-07 0.10048E-06 + 30 -0.2088992119E+03 -0.43376E-09 0.13370E-08 + 40 -0.2088992119E+03 -0.28764E-09 0.18192E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:45:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992119E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259521074E+02 ( 0.47073E+00/electron) + hartree energy : 0.4597232458E+02 ( 0.95776E+00/electron) + exc-corr energy : -0.5260623692E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009465944E+03 ( -0.95689E+01/ion) + + kinetic (planewave) : 0.1483871148E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454949785E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4210841491E+01 ( -0.87726E-01/electron) + V_Coul (planewave) : 0.9194464915E+02 ( 0.19155E+01/electron) + V_xc. (planewave) : -0.6803073323E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477279461E+00 + + orbital energies: + 0.6143624E+00 ( 16.718eV) + 0.5947036E+00 ( 16.183eV) + 0.5782723E+00 ( 15.736eV) + 0.5673423E+00 ( 15.438eV) + 0.5564071E+00 ( 15.141eV) + 0.5359657E+00 ( 14.584eV) + 0.5246364E+00 ( 14.276eV) + 0.5208522E+00 ( 14.173eV) + 0.4952362E+00 ( 13.476eV) + 0.4876889E+00 ( 13.271eV) + 0.4719223E+00 ( 12.842eV) + 0.4568237E+00 ( 12.431eV) + 0.4536229E+00 ( 12.344eV) + 0.4340499E+00 ( 11.811eV) + 0.4290594E+00 ( 11.675eV) + 0.4157528E+00 ( 11.313eV) + 0.4109171E+00 ( 11.182eV) + 0.3994516E+00 ( 10.870eV) + 0.3839838E+00 ( 10.449eV) + 0.3591250E+00 ( 9.772eV) + 0.3568791E+00 ( 9.711eV) + 0.3376515E+00 ( 9.188eV) + 0.3278635E+00 ( 8.922eV) + 0.3162470E+00 ( 8.606eV) + 0.2977090E+00 ( 8.101eV) + 0.2973277E+00 ( 8.091eV) + 0.2832577E+00 ( 7.708eV) + 0.2783782E+00 ( 7.575eV) + 0.2528068E+00 ( 6.879eV) + 0.2271592E+00 ( 6.181eV) + 0.2056411E+00 ( 5.596eV) + 0.2021050E+00 ( 5.500eV) + 0.1883715E+00 ( 5.126eV) + 0.1729396E+00 ( 4.706eV) + 0.1586742E+00 ( 4.318eV) + 0.1360259E+00 ( 3.701eV) + -0.7330885E-01 ( -1.995eV) + -0.7764714E-01 ( -2.113eV) + -0.1294492E+00 ( -3.523eV) + -0.1514053E+00 ( -4.120eV) + -0.1521372E+00 ( -4.140eV) + -0.1760647E+00 ( -4.791eV) + -0.1817818E+00 ( -4.947eV) + -0.2469972E+00 ( -6.721eV) + -0.2515508E+00 ( -6.845eV) + -0.2813062E+00 ( -7.655eV) + -0.3034319E+00 ( -8.257eV) + -0.4065270E+00 ( -11.062eV) + + Total PSPW energy : -0.2088992119E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.310408E+01 + main loop : 0.116792E+02 + epilogue : 0.375741E-01 + total : 0.148209E+02 + cputime/step: 0.159989E+00 ( 73 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.898709E-01 0.123111E-02 + dot products : 0.235848E+01 0.323080E-01 + geodesic : 0.198536E+01 0.271967E-01 + ffm_dgemm : 0.383615E+00 0.525500E-02 + fmf_dgemm : 0.159465E+01 0.218445E-01 + m_diagonalize : 0.371773E-01 0.509278E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.258645E+00 0.354308E-02 + local pseudopotentials : 0.605822E-03 0.829893E-05 + non-local pseudopotentials : 0.313156E+01 0.428981E-01 + hartree potentials : 0.111182E-01 0.152304E-03 + ion-ion interaction : 0.118637E+01 0.162517E-01 + structure factors : 0.977035E-01 0.133840E-02 + phase factors : 0.681877E-04 0.934078E-06 + masking and packing : 0.329066E+00 0.450776E-02 + queue fft : 0.335786E+01 0.459980E-01 + queue fft (serial) : 0.180851E+01 0.247741E-01 + queue fft (message passing): 0.126592E+01 0.173413E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:45:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:45:01 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc3/talc3.movecs + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.556 -0.277 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.298 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.621 > + lattice: a= 6.615 b= 10.955 c= 10.043 + alpha= 89.706 beta= 90.113 gamma= 92.794 + omega= 727.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62492684 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:45:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2088992236E+03 -0.83718E-08 0.13675E-05 + 20 -0.2088992236E+03 -0.87672E-09 0.29430E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:45:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2088992236E+03 ( -0.99476E+01/ion) + total orbital energy: 0.2259588767E+02 ( 0.47075E+00/electron) + hartree energy : 0.4596924781E+02 ( 0.95769E+00/electron) + exc-corr energy : -0.5260603799E+02 ( -0.10960E+01/electron) + ion-ion energy : -0.2009502842E+03 ( -0.95691E+01/ion) + + kinetic (planewave) : 0.1483860858E+03 ( 0.30914E+01/electron) + V_local (planewave) : -0.1454876754E+03 ( -0.30310E+01/electron) + V_nl (planewave) : -0.4210559651E+01 ( -0.87720E-01/electron) + V_Coul (planewave) : 0.9193849563E+02 ( 0.19154E+01/electron) + V_xc. (planewave) : -0.6803045871E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477223283E+00 + + orbital energies: + 0.6143685E+00 ( 16.718eV) + 0.5947094E+00 ( 16.183eV) + 0.5782705E+00 ( 15.736eV) + 0.5673571E+00 ( 15.439eV) + 0.5564045E+00 ( 15.141eV) + 0.5359746E+00 ( 14.585eV) + 0.5246410E+00 ( 14.276eV) + 0.5208707E+00 ( 14.174eV) + 0.4952369E+00 ( 13.476eV) + 0.4877073E+00 ( 13.271eV) + 0.4719347E+00 ( 12.842eV) + 0.4568236E+00 ( 12.431eV) + 0.4535998E+00 ( 12.343eV) + 0.4340609E+00 ( 11.811eV) + 0.4290644E+00 ( 11.676eV) + 0.4157478E+00 ( 11.313eV) + 0.4109191E+00 ( 11.182eV) + 0.3994476E+00 ( 10.870eV) + 0.3839838E+00 ( 10.449eV) + 0.3591212E+00 ( 9.772eV) + 0.3568732E+00 ( 9.711eV) + 0.3376653E+00 ( 9.188eV) + 0.3278761E+00 ( 8.922eV) + 0.3162457E+00 ( 8.606eV) + 0.2977112E+00 ( 8.101eV) + 0.2973117E+00 ( 8.090eV) + 0.2832838E+00 ( 7.709eV) + 0.2784222E+00 ( 7.576eV) + 0.2528046E+00 ( 6.879eV) + 0.2271707E+00 ( 6.182eV) + 0.2056314E+00 ( 5.596eV) + 0.2021114E+00 ( 5.500eV) + 0.1883614E+00 ( 5.126eV) + 0.1729988E+00 ( 4.708eV) + 0.1586739E+00 ( 4.318eV) + 0.1360073E+00 ( 3.701eV) + -0.7330258E-01 ( -1.995eV) + -0.7764581E-01 ( -2.113eV) + -0.1294359E+00 ( -3.522eV) + -0.1513945E+00 ( -4.120eV) + -0.1521303E+00 ( -4.140eV) + -0.1760281E+00 ( -4.790eV) + -0.1817544E+00 ( -4.946eV) + -0.2470024E+00 ( -6.721eV) + -0.2515468E+00 ( -6.845eV) + -0.2812976E+00 ( -7.655eV) + -0.3034039E+00 ( -8.256eV) + -0.4065058E+00 ( -11.062eV) + + Total PSPW energy : -0.2088992236E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc3/talc3.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224157E+00 + main loop : 0.570206E+01 + epilogue : 0.376692E-01 + total : 0.596389E+01 + cputime/step: 0.162916E+00 ( 35 evalulations, 15 linesearches) + + +Time spent doing total step + FFTs : 0.444646E-01 0.127042E-02 + dot products : 0.114066E+01 0.325902E-01 + geodesic : 0.993693E+00 0.283912E-01 + ffm_dgemm : 0.184188E+00 0.526250E-02 + fmf_dgemm : 0.760363E+00 0.217246E-01 + m_diagonalize : 0.179470E-01 0.512770E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123528E+00 0.352937E-02 + local pseudopotentials : 0.600100E-03 0.171457E-04 + non-local pseudopotentials : 0.148907E+01 0.425449E-01 + hartree potentials : 0.549817E-02 0.157091E-03 + ion-ion interaction : 0.590211E+00 0.168632E-01 + structure factors : 0.484631E-01 0.138466E-02 + phase factors : 0.679493E-04 0.194141E-05 + masking and packing : 0.163889E+00 0.468253E-02 + queue fft : 0.160482E+01 0.458521E-01 + queue fft (serial) : 0.863391E+00 0.246683E-01 + queue fft (message passing): 0.605563E+00 0.173018E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:45:07 2011 <<< +warning: line search wanted E= -208.901610 found E= -208.896148 Giving up search, set alpha= 0.01 -------- Step 200 @@ -285736,45 +318258,45 @@ warning: line search wanted E= -208.914187 found E= -208.903462 Flipped sign No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13920001 5.12639255 3.37903551 - 2 Si 14.0000 3.97853680 6.27383993 6.98760391 - 3 Si 14.0000 1.03374879 10.10330455 4.24451297 - 4 Si 14.0000 4.08398802 1.29692793 6.12212645 + 1 Si 14.0000 1.06191114 5.24418475 3.33453046 + 2 Si 14.0000 4.11463404 5.44064718 7.50636155 + 3 Si 14.0000 1.09353553 9.73246911 4.37938408 + 4 Si 14.0000 4.08300966 0.95236282 6.46150793 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68137879 8.27153931 8.85083565 - 7 Mg 12.0000 4.43635803 3.12869318 1.51580377 - 8 O 8.0000 0.43359680 8.52357828 1.81593686 - 9 O 8.0000 4.68414001 2.87665421 8.55070256 - 10 O 8.0000 3.41893420 7.01656646 4.01632047 - 11 O 8.0000 1.69880261 4.38366603 6.35031895 - 12 O 8.0000 1.57037466 4.61859666 0.55198059 - 13 O 8.0000 3.54736215 6.78163583 9.81465882 - 14 O 8.0000 1.75675296 1.47967050 2.49794134 - 15 O 8.0000 3.36098385 9.92056199 7.86869808 - 16 O 8.0000 4.43093499 10.77682181 3.79725460 - 17 O 8.0000 0.68680182 0.62341068 6.56938482 - 18 O 8.0000 -0.02152750 7.72135021 5.77487289 - 19 O 8.0000 5.13926431 3.67888227 4.59176653 - 20 H 1.0000 4.71477235 7.46156413 2.47657405 - 21 H 1.0000 0.40296447 3.93866836 7.89006537 + 6 Mg 12.0000 0.79788864 7.61419864 8.96567871 + 7 Mg 12.0000 4.37865654 3.07063328 1.87521330 + 8 O 8.0000 1.00157168 8.18816540 1.87102644 + 9 O 8.0000 4.17497351 2.49666653 8.96986557 + 10 O 8.0000 3.57139671 6.66260131 4.34304419 + 11 O 8.0000 1.60514847 4.02223061 6.49784782 + 12 O 8.0000 1.60351144 4.40196505 0.47296525 + 13 O 8.0000 3.57303374 6.28286688 10.36792675 + 14 O 8.0000 1.71991173 1.35421809 2.72302653 + 15 O 8.0000 3.45663346 9.33061384 8.11786548 + 16 O 8.0000 4.51091297 10.30256222 3.95674708 + 17 O 8.0000 0.66563221 0.38226971 6.88414493 + 18 O 8.0000 -0.02067564 7.30304043 5.85519005 + 19 O 8.0000 5.19722082 3.38179150 4.98570196 + 20 H 1.0000 4.44314405 7.11530815 2.64010062 + 21 H 1.0000 0.73340113 3.56952377 8.20079139 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.229 gamma= 93.715 - omega= 725.5 + a1=< 6.557 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.118 gamma= 92.778 + omega= 727.1 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > Atomic Mass ----------- @@ -285813,7 +318335,7 @@ warning: line search wanted E= -208.914187 found E= -208.903462 Flipped sign * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Fri Apr 1 12:49:59 2011 <<< + >>> JOB STARTED AT Thu Apr 7 11:45:07 2011 <<< ================ input data ======================== pseudopotential is not correctly formatted: Si.vpp @@ -285843,7 +318365,7 @@ warning: line search wanted E= -208.914187 found E= -208.903462 Flipped sign input psi filename:/scratch/talc3/talc3.movecs Warning - Gram-Schmidt being performed on psi: 48.00000000000000 - 47.99995982553831 48.00000000000000 4.0174461688025076E-005 + 47.99995895667067 48.00000000000000 4.1043329332524081E-005 number of processors used: 1 processor grid : 1 x 1 @@ -285900,20 +318422,20 @@ warning: line search wanted E= -208.914187 found E= -208.903462 Flipped sign supercell: cell_name: cell_default - lattice: a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - reciprocal: b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > - lattice: a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.229 gamma= 93.715 - omega= 725.5 + lattice: a1=< 6.557 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + reciprocal: b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > + lattice: a= 6.616 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.118 gamma= 92.778 + omega= 727.1 - density cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - wavefnc cutoff= 21.000 fft= 16x 24x 24( 1665 waves 1665 per task) - ewald summation: cut radius= 2.12 and 8 - madelung= 1.62563269 + density cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1671 waves 1671 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62497337 technical parameters: time step= 5.80 ficticious mass= 400000.0 @@ -285928,84 +318450,84 @@ warning: line search wanted E= -208.914187 found E= -208.903462 Flipped sign ============ Grassmann lmbfgs iteration ============ - >>> ITERATION STARTED AT Fri Apr 1 12:50:02 2011 <<< + >>> ITERATION STARTED AT Thu Apr 7 11:45:10 2011 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 -0.2089172436E+03 -0.13629E-05 0.23259E-03 - 20 -0.2089172460E+03 -0.16082E-07 0.67315E-07 - 30 -0.2089172461E+03 -0.68420E-09 0.69125E-09 + 10 -0.2089007067E+03 -0.40548E-06 0.32500E-04 + 20 -0.2089007075E+03 -0.47812E-08 0.21474E-07 + 30 -0.2089007075E+03 -0.62393E-09 0.18875E-09 *** tolerance ok. iteration terminated - >>> ITERATION ENDED AT Fri Apr 1 12:50:11 2011 <<< + >>> ITERATION ENDED AT Thu Apr 7 11:45:18 2011 <<< == Summary Of Results == number of electrons: spin up= 48.00000 down= 48.00000 (real space) - total energy : -0.2089172461E+03 ( -0.99484E+01/ion) - total orbital energy: 0.2247757264E+02 ( 0.46828E+00/electron) - hartree energy : 0.4519587623E+02 ( 0.94158E+00/electron) - exc-corr energy : -0.5270397019E+02 ( -0.10980E+01/electron) - ion-ion energy : -0.2016441651E+03 ( -0.96021E+01/ion) + total energy : -0.2089007075E+03 ( -0.99477E+01/ion) + total orbital energy: 0.2258673911E+02 ( 0.47056E+00/electron) + hartree energy : 0.4596738474E+02 ( 0.95765E+00/electron) + exc-corr energy : -0.5260518640E+02 ( -0.10959E+01/electron) + ion-ion energy : -0.2009442046E+03 ( -0.95688E+01/ion) - kinetic (planewave) : 0.1487996021E+03 ( 0.31000E+01/electron) - V_local (planewave) : -0.1444333795E+03 ( -0.30090E+01/electron) - V_nl (planewave) : -0.4131209558E+01 ( -0.86067E-01/electron) - V_Coul (planewave) : 0.9039175246E+02 ( 0.18832E+01/electron) - V_xc. (planewave) : -0.6814919283E+02 ( -0.14198E+01/electron) - Virial Coefficient : -0.8489406401E+00 + kinetic (planewave) : 0.1483834454E+03 ( 0.30913E+01/electron) + V_local (planewave) : -0.1454911384E+03 ( -0.30311E+01/electron) + V_nl (planewave) : -0.4211008192E+01 ( -0.87729E-01/electron) + V_Coul (planewave) : 0.9193476948E+02 ( 0.19153E+01/electron) + V_xc. (planewave) : -0.6802932916E+02 ( -0.14173E+01/electron) + Virial Coefficient : -0.8477812733E+00 orbital energies: - 0.6069338E+00 ( 16.516eV) - 0.5940513E+00 ( 16.165eV) - 0.5824727E+00 ( 15.850eV) - 0.5537701E+00 ( 15.069eV) - 0.5479227E+00 ( 14.910eV) - 0.5287615E+00 ( 14.388eV) - 0.5202859E+00 ( 14.158eV) - 0.5115429E+00 ( 13.920eV) - 0.4901935E+00 ( 13.339eV) - 0.4835691E+00 ( 13.159eV) - 0.4632005E+00 ( 12.604eV) - 0.4605822E+00 ( 12.533eV) - 0.4543125E+00 ( 12.363eV) - 0.4437896E+00 ( 12.076eV) - 0.4345786E+00 ( 11.826eV) - 0.4328509E+00 ( 11.779eV) - 0.4068228E+00 ( 11.070eV) - 0.4052704E+00 ( 11.028eV) - 0.3874224E+00 ( 10.542eV) - 0.3528955E+00 ( 9.603eV) - 0.3412830E+00 ( 9.287eV) - 0.3366717E+00 ( 9.161eV) - 0.3310111E+00 ( 9.007eV) - 0.3088525E+00 ( 8.404eV) - 0.3013333E+00 ( 8.200eV) - 0.2969057E+00 ( 8.079eV) - 0.2843596E+00 ( 7.738eV) - 0.2724482E+00 ( 7.414eV) - 0.2524710E+00 ( 6.870eV) - 0.2332191E+00 ( 6.346eV) - 0.2102228E+00 ( 5.720eV) - 0.2021565E+00 ( 5.501eV) - 0.1742674E+00 ( 4.742eV) - 0.1717625E+00 ( 4.674eV) - 0.1695735E+00 ( 4.614eV) - 0.1315408E+00 ( 3.579eV) - -0.7401567E-01 ( -2.014eV) - -0.8359014E-01 ( -2.275eV) - -0.1366273E+00 ( -3.718eV) - -0.1456919E+00 ( -3.965eV) - -0.1581612E+00 ( -4.304eV) - -0.1839676E+00 ( -5.006eV) - -0.1851892E+00 ( -5.039eV) - -0.2335063E+00 ( -6.354eV) - -0.2511572E+00 ( -6.834eV) - -0.2864186E+00 ( -7.794eV) - -0.2986553E+00 ( -8.127eV) - -0.4035407E+00 ( -10.981eV) + 0.6143266E+00 ( 16.717eV) + 0.5944949E+00 ( 16.177eV) + 0.5784794E+00 ( 15.741eV) + 0.5674396E+00 ( 15.441eV) + 0.5562073E+00 ( 15.135eV) + 0.5354236E+00 ( 14.570eV) + 0.5244331E+00 ( 14.271eV) + 0.5206536E+00 ( 14.168eV) + 0.4952739E+00 ( 13.477eV) + 0.4877853E+00 ( 13.273eV) + 0.4718945E+00 ( 12.841eV) + 0.4567499E+00 ( 12.429eV) + 0.4536664E+00 ( 12.345eV) + 0.4339422E+00 ( 11.808eV) + 0.4291570E+00 ( 11.678eV) + 0.4155381E+00 ( 11.307eV) + 0.4107449E+00 ( 11.177eV) + 0.3994290E+00 ( 10.869eV) + 0.3838992E+00 ( 10.447eV) + 0.3590060E+00 ( 9.769eV) + 0.3567352E+00 ( 9.707eV) + 0.3375411E+00 ( 9.185eV) + 0.3278406E+00 ( 8.921eV) + 0.3160185E+00 ( 8.599eV) + 0.2974038E+00 ( 8.093eV) + 0.2973195E+00 ( 8.091eV) + 0.2831040E+00 ( 7.704eV) + 0.2783858E+00 ( 7.575eV) + 0.2528097E+00 ( 6.879eV) + 0.2272396E+00 ( 6.184eV) + 0.2056200E+00 ( 5.595eV) + 0.2019901E+00 ( 5.496eV) + 0.1881961E+00 ( 5.121eV) + 0.1727830E+00 ( 4.702eV) + 0.1584776E+00 ( 4.312eV) + 0.1358342E+00 ( 3.696eV) + -0.7336054E-01 ( -1.996eV) + -0.7770519E-01 ( -2.114eV) + -0.1294935E+00 ( -3.524eV) + -0.1514838E+00 ( -4.122eV) + -0.1522364E+00 ( -4.143eV) + -0.1761748E+00 ( -4.794eV) + -0.1819137E+00 ( -4.950eV) + -0.2470434E+00 ( -6.722eV) + -0.2516055E+00 ( -6.847eV) + -0.2813385E+00 ( -7.656eV) + -0.3035220E+00 ( -8.259eV) + -0.4065960E+00 ( -11.064eV) - Total PSPW energy : -0.2089172461E+03 + Total PSPW energy : -0.2089007075E+03 === Spin Contamination === @@ -286041,32 +318563,32 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: - 1 Si ( 0.00279 0.00419 -0.00002 ) - 2 Si ( -0.00279 -0.00419 0.00002 ) - 3 Si ( 0.00447 0.00100 -0.00636 ) - 4 Si ( -0.00447 -0.00100 0.00636 ) + 1 Si ( 0.00079 -0.00533 0.01042 ) + 2 Si ( -0.00079 0.00533 -0.01042 ) + 3 Si ( 0.00290 0.00517 -0.00399 ) + 4 Si ( -0.00290 -0.00517 0.00399 ) 5 Mg ( 0.00000 0.00000 0.00000 ) - 6 Mg ( -0.00172 -0.00109 -0.00002 ) - 7 Mg ( 0.00172 0.00109 0.00002 ) - 8 O ( 0.01292 -0.00325 -0.01305 ) - 9 O ( -0.01292 0.00325 0.01305 ) - 10 O ( 0.00667 0.02308 0.02767 ) - 11 O ( -0.00667 -0.02308 -0.02767 ) - 12 O ( -0.01194 0.00370 0.02913 ) - 13 O ( 0.01194 -0.00370 -0.02913 ) - 14 O ( -0.01620 -0.00676 0.00599 ) - 15 O ( 0.01620 0.00676 -0.00599 ) - 16 O ( -0.01990 0.01005 0.01784 ) - 17 O ( 0.01990 -0.01005 -0.01784 ) - 18 O ( 0.00013 -0.01311 0.00697 ) - 19 O ( -0.00013 0.01311 -0.00697 ) - 20 H ( 0.00267 0.00070 0.00115 ) - 21 H ( -0.00267 -0.00070 -0.00115 ) + 6 Mg ( -0.01077 0.00303 -0.00041 ) + 7 Mg ( 0.01077 -0.00303 0.00041 ) + 8 O ( 0.01311 0.00389 -0.00047 ) + 9 O ( -0.01311 -0.00389 0.00047 ) + 10 O ( 0.00360 0.00167 -0.00662 ) + 11 O ( -0.00360 -0.00167 0.00662 ) + 12 O ( 0.00242 -0.02038 -0.00826 ) + 13 O ( -0.00242 0.02038 0.00826 ) + 14 O ( -0.00093 0.00019 0.01371 ) + 15 O ( 0.00093 -0.00019 -0.01371 ) + 16 O ( -0.04521 -0.01771 0.01666 ) + 17 O ( 0.04521 0.01771 -0.01666 ) + 18 O ( 0.01075 0.00240 -0.01270 ) + 19 O ( -0.01075 -0.00240 0.01270 ) + 20 H ( 0.00335 0.01091 -0.00500 ) + 21 H ( -0.00335 -0.01091 0.00500 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== - |F| = 0.913732E-01 - |F|/nion = 0.435110E-02 - max|Fatom|= 0.366393E-01 ( 1.884eV/Angstrom) + |F| = 0.928657E-01 + |F|/nion = 0.442218E-02 + max|Fatom|= 0.513333E-01 ( 2.640eV/Angstrom) pseudopotential is not correctly formatted: @@ -286093,23 +318615,23 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ============= total gradient ============== - S = ( 0.03038 0.01436 -0.01086 ) - ( 0.02228 0.03297 -0.00601 ) - ( -0.01149 -0.00414 0.00675 ) + S = ( 0.04727 0.03188 -0.03120 ) + ( 0.04649 0.02050 -0.02534 ) + ( -0.02588 -0.02007 0.07827 ) =================================================== - |S| = 0.55325E-01 - pressure = 0.234E-01 au - = 0.687E+01 Mbar - = 0.687E+03 GPa - = 0.678E+07 atm + |S| = 0.12103E+00 + pressure = 0.487E-01 au + = 0.143E+02 Mbar + = 0.143E+04 GPa + = 0.141E+08 atm - dE/da = 0.02814 - dE/db = 0.03261 - dE/dc = 0.00782 - dE/dalpha = 0.06620 - dE/dbeta = 0.09743 - dE/dgamma = -0.16147 + dE/da = 0.04162 + dE/db = 0.02019 + dE/dc = 0.08164 + dE/dalpha = 0.26366 + dE/dbeta = 0.21110 + dE/dgamma = -0.31942 output psi filename:/scratch/talc3/talc3.movecs @@ -286118,44 +318640,44 @@ Translation force removed: ( 0.00000 0.00000 0.00000) == Timing == cputime in seconds - prologue : 0.308139E+01 - main loop : 0.139071E+02 - epilogue : 0.403199E-01 - total : 0.170288E+02 - cputime/step: 0.220747E+00 ( 63 evalulations, 28 linesearches) + prologue : 0.305906E+01 + main loop : 0.134899E+02 + epilogue : 0.375440E-01 + total : 0.165865E+02 + cputime/step: 0.232585E+00 ( 58 evalulations, 25 linesearches) Time spent doing total step - FFTs : 0.108738E+00 0.172600E-02 - dot products : 0.187364E+01 0.297403E-01 - geodesic : 0.173274E+01 0.275038E-01 - ffm_dgemm : 0.359256E+00 0.570247E-02 - fmf_dgemm : 0.140385E+01 0.222833E-01 - m_diagonalize : 0.336003E-01 0.533339E-03 + FFTs : 0.983672E-01 0.169599E-02 + dot products : 0.194672E+01 0.335642E-01 + geodesic : 0.155011E+01 0.267260E-01 + ffm_dgemm : 0.303558E+00 0.523376E-02 + fmf_dgemm : 0.124332E+01 0.214366E-01 + m_diagonalize : 0.296111E-01 0.510536E-03 - m_tredq : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 - exchange correlation : 0.223758E+00 0.355172E-02 - local pseudopotentials : 0.514364E-02 0.816451E-04 - non-local pseudopotentials : 0.242172E+01 0.384400E-01 - hartree potentials : 0.848579E-02 0.134695E-03 - ion-ion interaction : 0.182935E+01 0.290373E-01 - structure factors : 0.839996E-01 0.133333E-02 - phase factors : 0.479221E-04 0.760669E-06 - masking and packing : 0.356685E+00 0.566166E-02 - queue fft : 0.300879E+01 0.477586E-01 - queue fft (serial) : 0.161950E+01 0.257064E-01 - queue fft (message passing): 0.115237E+01 0.182916E-01 + exchange correlation : 0.204913E+00 0.353298E-02 + local pseudopotentials : 0.446701E-02 0.770174E-04 + non-local pseudopotentials : 0.260602E+01 0.449314E-01 + hartree potentials : 0.885439E-02 0.152662E-03 + ion-ion interaction : 0.183807E+01 0.316908E-01 + structure factors : 0.880919E-01 0.151883E-02 + phase factors : 0.667572E-04 0.115099E-05 + masking and packing : 0.278184E+00 0.479627E-02 + queue fft : 0.260903E+01 0.449833E-01 + queue fft (serial) : 0.143489E+01 0.247396E-01 + queue fft (message passing): 0.963656E+00 0.166148E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 - >>> JOB COMPLETED AT Fri Apr 1 12:50:16 2011 <<< + >>> JOB COMPLETED AT Thu Apr 7 11:45:23 2011 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 200 -208.91724606 -3.8D-03 0.29726 0.10442 0.00026 0.00207 14376.0 +@ 200 -208.90070751 -3.0D-04 0.27752 0.09564 0.00025 0.00180 16627.9 ok @@ -286166,7 +318688,7 @@ Time spent doing total step Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 200 -208.91724606 -3.8D-03 0.29726 0.10442 0.00026 0.00207 14376.0 +@ 200 -208.90070751 -3.0D-04 0.27752 0.09564 0.00025 0.00180 16627.9 ok @@ -286178,45 +318700,45 @@ Time spent doing total step No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 Si 14.0000 1.13920001 5.12639255 3.37903551 - 2 Si 14.0000 3.97853680 6.27383993 6.98760391 - 3 Si 14.0000 1.03374879 10.10330455 4.24451297 - 4 Si 14.0000 4.08398802 1.29692793 6.12212645 + 1 Si 14.0000 1.06191114 5.24418475 3.33453046 + 2 Si 14.0000 4.11463404 5.44064718 7.50636155 + 3 Si 14.0000 1.09353553 9.73246911 4.37938408 + 4 Si 14.0000 4.08300966 0.95236282 6.46150793 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 - 6 Mg 12.0000 0.68137879 8.27153931 8.85083565 - 7 Mg 12.0000 4.43635803 3.12869318 1.51580377 - 8 O 8.0000 0.43359680 8.52357828 1.81593686 - 9 O 8.0000 4.68414001 2.87665421 8.55070256 - 10 O 8.0000 3.41893420 7.01656646 4.01632047 - 11 O 8.0000 1.69880261 4.38366603 6.35031895 - 12 O 8.0000 1.57037466 4.61859666 0.55198059 - 13 O 8.0000 3.54736215 6.78163583 9.81465882 - 14 O 8.0000 1.75675296 1.47967050 2.49794134 - 15 O 8.0000 3.36098385 9.92056199 7.86869808 - 16 O 8.0000 4.43093499 10.77682181 3.79725460 - 17 O 8.0000 0.68680182 0.62341068 6.56938482 - 18 O 8.0000 -0.02152750 7.72135021 5.77487289 - 19 O 8.0000 5.13926431 3.67888227 4.59176653 - 20 H 1.0000 4.71477235 7.46156413 2.47657405 - 21 H 1.0000 0.40296447 3.93866836 7.89006537 + 6 Mg 12.0000 0.79788864 7.61419864 8.96567871 + 7 Mg 12.0000 4.37865654 3.07063328 1.87521330 + 8 O 8.0000 1.00157168 8.18816540 1.87102644 + 9 O 8.0000 4.17497351 2.49666653 8.96986557 + 10 O 8.0000 3.57139671 6.66260131 4.34304419 + 11 O 8.0000 1.60514847 4.02223061 6.49784782 + 12 O 8.0000 1.60351144 4.40196505 0.47296525 + 13 O 8.0000 3.57303374 6.28286688 10.36792675 + 14 O 8.0000 1.71991173 1.35421809 2.72302653 + 15 O 8.0000 3.45663346 9.33061384 8.11786548 + 16 O 8.0000 4.51091297 10.30256222 3.95674708 + 17 O 8.0000 0.66563221 0.38226971 6.88414493 + 18 O 8.0000 -0.02067564 7.30304043 5.85519005 + 19 O 8.0000 5.19722082 3.38179150 4.98570196 + 20 H 1.0000 4.44314405 7.11530815 2.64010062 + 21 H 1.0000 0.73340113 3.56952377 8.20079139 Lattice Parameters ------------------ lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) - a1=< 6.632 -0.296 0.630 > - a2=< -0.241 11.242 0.112 > - a3=< -1.273 0.455 9.625 > - a= 6.668 b= 11.245 c= 9.719 - alpha= 86.590 beta= 92.229 gamma= 93.715 - omega= 725.5 + a1=< 6.557 -0.275 0.841 > + a2=< -0.081 10.955 0.040 > + a3=< -1.299 0.005 9.959 > + a= 6.616 b= 10.955 c= 10.043 + alpha= 89.707 beta= 90.118 gamma= 92.778 + omega= 727.1 reciprocal lattice vectors in a.u. - b1=< 0.937 0.019 0.123 > - b2=< 0.027 0.560 -0.023 > - b3=< -0.062 -0.008 0.645 > + b1=< 0.943 0.007 0.123 > + b2=< 0.024 0.574 0.003 > + b3=< -0.080 -0.003 0.620 > Atomic Mass ----------- @@ -286245,32 +318767,40 @@ Time spent doing total step ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ - 6 Mg | 2 Si | 4.28179 | 4.28179 - 6 Mg | 3 Si | 4.96968 | 4.96968 - 7 Mg | 1 Si | 4.28179 | 4.28179 - 7 Mg | 4 Si | 4.96968 | 4.96968 - 7 Mg | 5 Mg | 5.63628 | 5.63628 - 8 O | 3 Si | 2.95867 | 2.95867 - 9 O | 4 Si | 2.95867 | 2.95867 - 10 O | 1 Si | 3.02920 | 3.02920 - 10 O | 2 Si | 3.11341 | 3.11341 - 11 O | 1 Si | 3.11341 | 3.11341 - 11 O | 2 Si | 3.02920 | 3.02920 - 12 O | 1 Si | 2.90448 | 2.90448 - 12 O | 7 Mg | 3.37085 | 3.37085 - 13 O | 2 Si | 2.90448 | 2.90448 - 13 O | 6 Mg | 3.37085 | 3.37085 - 14 O | 5 Mg | 3.39342 | 3.39342 - 14 O | 7 Mg | 3.29608 | 3.29608 - 15 O | 6 Mg | 3.29608 | 3.29608 - 16 O | 3 Si | 3.49207 | 3.49207 - 17 O | 4 Si | 3.49207 | 3.49207 - 18 O | 3 Si | 3.02148 | 3.02148 - 18 O | 6 Mg | 3.20286 | 3.20286 - 19 O | 4 Si | 3.02148 | 3.02148 - 19 O | 7 Mg | 3.20286 | 3.20286 + 3 Si | 1 Si | 4.60841 | 4.60841 + 4 Si | 2 Si | 4.60841 | 4.60841 + 6 Mg | 2 Si | 4.22549 | 4.22549 + 6 Mg | 3 Si | 5.06049 | 5.06049 + 7 Mg | 1 Si | 4.22549 | 4.22549 + 7 Mg | 4 Si | 5.06049 | 5.06049 + 7 Mg | 5 Mg | 5.66726 | 5.66726 + 8 O | 1 Si | 3.28824 | 3.28824 + 8 O | 3 Si | 2.94706 | 2.94706 + 9 O | 2 Si | 3.28824 | 3.28824 + 9 O | 4 Si | 2.94706 | 2.94706 + 10 O | 1 Si | 3.05394 | 3.05394 + 10 O | 2 Si | 3.43436 | 3.43436 + 11 O | 1 Si | 3.43436 | 3.43436 + 11 O | 2 Si | 3.05394 | 3.05394 + 12 O | 1 Si | 3.03170 | 3.03170 + 12 O | 7 Mg | 3.38233 | 3.38233 + 13 O | 2 Si | 3.03170 | 3.03170 + 13 O | 6 Mg | 3.38233 | 3.38233 + 14 O | 5 Mg | 3.49383 | 3.49383 + 14 O | 7 Mg | 3.27625 | 3.27625 + 15 O | 6 Mg | 3.27625 | 3.27625 + 16 O | 3 Si | 3.49029 | 3.49029 + 17 O | 4 Si | 3.49029 | 3.49029 + 18 O | 1 Si | 3.42996 | 3.42996 + 18 O | 3 Si | 3.05313 | 3.05313 + 18 O | 6 Mg | 3.23141 | 3.23141 + 19 O | 2 Si | 3.42996 | 3.42996 + 19 O | 4 Si | 3.05313 | 3.05313 + 19 O | 7 Mg | 3.23141 | 3.23141 + 20 H | 10 O | 1.96594 | 1.96594 + 21 H | 11 O | 1.96594 | 1.96594 ------------------------------------------------------------------------------ - number of included internuclear distances: 24 + number of included internuclear distances: 32 ============================================================================== @@ -286280,65 +318810,113 @@ Time spent doing total step ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 7 Mg | 1 Si | 10 O | 78.65 - 7 Mg | 1 Si | 11 O | 99.53 - 1 Si | 12 O | 7 Mg | 85.71 - 10 O | 1 Si | 11 O | 79.21 - 10 O | 1 Si | 12 O | 101.66 - 11 O | 1 Si | 12 O | 149.37 - 6 Mg | 2 Si | 10 O | 99.53 - 6 Mg | 2 Si | 11 O | 78.65 - 2 Si | 13 O | 6 Mg | 85.71 - 10 O | 2 Si | 11 O | 79.21 - 10 O | 2 Si | 13 O | 149.37 - 11 O | 2 Si | 13 O | 101.66 - 6 Mg | 3 Si | 8 O | 123.34 - 6 Mg | 3 Si | 16 O | 105.00 - 3 Si | 18 O | 6 Mg | 105.92 - 8 O | 3 Si | 16 O | 101.26 - 8 O | 3 Si | 18 O | 85.64 - 16 O | 3 Si | 18 O | 123.83 - 7 Mg | 4 Si | 9 O | 123.34 - 7 Mg | 4 Si | 17 O | 105.00 - 4 Si | 19 O | 7 Mg | 105.92 - 9 O | 4 Si | 17 O | 101.26 - 9 O | 4 Si | 19 O | 85.64 - 17 O | 4 Si | 19 O | 123.83 - 5 Mg | 14 O | 7 Mg | 114.81 - 2 Si | 6 Mg | 3 Si | 73.38 - 6 Mg | 13 O | 2 Si | 85.71 - 2 Si | 6 Mg | 15 O | 58.52 - 2 Si | 6 Mg | 18 O | 70.79 - 3 Si | 6 Mg | 13 O | 111.57 - 3 Si | 6 Mg | 15 O | 58.79 - 6 Mg | 18 O | 3 Si | 105.92 - 13 O | 6 Mg | 15 O | 67.36 - 13 O | 6 Mg | 18 O | 112.66 - 15 O | 6 Mg | 18 O | 88.75 - 1 Si | 7 Mg | 4 Si | 73.38 - 1 Si | 7 Mg | 5 Mg | 76.70 - 7 Mg | 12 O | 1 Si | 85.71 - 1 Si | 7 Mg | 14 O | 58.52 - 1 Si | 7 Mg | 19 O | 70.79 - 4 Si | 7 Mg | 5 Mg | 89.36 - 4 Si | 7 Mg | 12 O | 111.57 - 4 Si | 7 Mg | 14 O | 58.79 - 7 Mg | 19 O | 4 Si | 105.92 - 5 Mg | 7 Mg | 12 O | 59.95 - 7 Mg | 14 O | 5 Mg | 114.81 - 5 Mg | 7 Mg | 19 O | 121.76 - 12 O | 7 Mg | 14 O | 67.36 - 12 O | 7 Mg | 19 O | 112.66 - 14 O | 7 Mg | 19 O | 88.75 - 1 Si | 10 O | 2 Si | 100.79 - 1 Si | 11 O | 2 Si | 100.79 - 1 Si | 12 O | 7 Mg | 85.71 - 2 Si | 13 O | 6 Mg | 85.71 - 5 Mg | 14 O | 7 Mg | 114.81 - 3 Si | 18 O | 6 Mg | 105.92 - 4 Si | 19 O | 7 Mg | 105.92 + 3 Si | 1 Si | 7 Mg | 125.02 + 1 Si | 8 O | 3 Si | 95.15 + 3 Si | 1 Si | 10 O | 57.80 + 3 Si | 1 Si | 11 O | 97.85 + 3 Si | 1 Si | 12 O | 118.90 + 1 Si | 18 O | 3 Si | 90.41 + 7 Mg | 1 Si | 8 O | 108.74 + 7 Mg | 1 Si | 10 O | 73.02 + 7 Mg | 1 Si | 11 O | 90.63 + 1 Si | 12 O | 7 Mg | 82.22 + 7 Mg | 1 Si | 18 O | 144.13 + 8 O | 1 Si | 10 O | 75.30 + 8 O | 1 Si | 11 O | 137.00 + 8 O | 1 Si | 12 O | 80.32 + 8 O | 1 Si | 18 O | 77.52 + 10 O | 1 Si | 11 O | 74.40 + 10 O | 1 Si | 12 O | 107.09 + 10 O | 1 Si | 18 O | 74.80 + 11 O | 1 Si | 12 O | 137.93 + 11 O | 1 Si | 18 O | 65.58 + 12 O | 1 Si | 18 O | 156.46 + 4 Si | 2 Si | 6 Mg | 125.02 + 2 Si | 9 O | 4 Si | 95.15 + 4 Si | 2 Si | 10 O | 97.85 + 4 Si | 2 Si | 11 O | 57.80 + 4 Si | 2 Si | 13 O | 118.90 + 2 Si | 19 O | 4 Si | 90.41 + 6 Mg | 2 Si | 9 O | 108.74 + 6 Mg | 2 Si | 10 O | 90.63 + 6 Mg | 2 Si | 11 O | 73.02 + 2 Si | 13 O | 6 Mg | 82.22 + 6 Mg | 2 Si | 19 O | 144.13 + 9 O | 2 Si | 10 O | 137.00 + 9 O | 2 Si | 11 O | 75.30 + 9 O | 2 Si | 13 O | 80.32 + 9 O | 2 Si | 19 O | 77.52 + 10 O | 2 Si | 11 O | 74.40 + 10 O | 2 Si | 13 O | 137.93 + 10 O | 2 Si | 19 O | 65.58 + 11 O | 2 Si | 13 O | 107.09 + 11 O | 2 Si | 19 O | 74.80 + 13 O | 2 Si | 19 O | 156.46 + 1 Si | 3 Si | 6 Mg | 78.31 + 3 Si | 8 O | 1 Si | 95.15 + 1 Si | 3 Si | 16 O | 97.95 + 3 Si | 18 O | 1 Si | 90.41 + 6 Mg | 3 Si | 8 O | 123.38 + 6 Mg | 3 Si | 16 O | 103.61 + 3 Si | 18 O | 6 Mg | 107.23 + 8 O | 3 Si | 16 O | 90.75 + 8 O | 3 Si | 18 O | 89.03 + 16 O | 3 Si | 18 O | 123.08 + 2 Si | 4 Si | 7 Mg | 78.31 + 4 Si | 9 O | 2 Si | 95.15 + 2 Si | 4 Si | 17 O | 97.95 + 4 Si | 19 O | 2 Si | 90.41 + 7 Mg | 4 Si | 9 O | 123.38 + 7 Mg | 4 Si | 17 O | 103.61 + 4 Si | 19 O | 7 Mg | 107.23 + 9 O | 4 Si | 17 O | 90.75 + 9 O | 4 Si | 19 O | 89.03 + 17 O | 4 Si | 19 O | 123.08 + 5 Mg | 14 O | 7 Mg | 113.63 + 2 Si | 6 Mg | 3 Si | 81.75 + 6 Mg | 13 O | 2 Si | 82.22 + 2 Si | 6 Mg | 15 O | 62.81 + 2 Si | 6 Mg | 18 O | 79.45 + 3 Si | 6 Mg | 13 O | 119.51 + 3 Si | 6 Mg | 15 O | 59.92 + 6 Mg | 18 O | 3 Si | 107.23 + 13 O | 6 Mg | 15 O | 69.37 + 13 O | 6 Mg | 18 O | 124.68 + 15 O | 6 Mg | 18 O | 90.40 + 1 Si | 7 Mg | 4 Si | 81.75 + 1 Si | 7 Mg | 5 Mg | 77.67 + 7 Mg | 12 O | 1 Si | 82.22 + 1 Si | 7 Mg | 14 O | 62.81 + 1 Si | 7 Mg | 19 O | 79.45 + 4 Si | 7 Mg | 5 Mg | 91.60 + 4 Si | 7 Mg | 12 O | 119.51 + 4 Si | 7 Mg | 14 O | 59.92 + 7 Mg | 19 O | 4 Si | 107.23 + 5 Mg | 7 Mg | 12 O | 56.09 + 7 Mg | 14 O | 5 Mg | 113.63 + 5 Mg | 7 Mg | 19 O | 124.50 + 12 O | 7 Mg | 14 O | 69.37 + 12 O | 7 Mg | 19 O | 124.68 + 14 O | 7 Mg | 19 O | 90.40 + 1 Si | 8 O | 3 Si | 95.15 + 2 Si | 9 O | 4 Si | 95.15 + 1 Si | 10 O | 2 Si | 105.60 + 1 Si | 10 O | 20 H | 100.68 + 2 Si | 10 O | 20 H | 144.06 + 1 Si | 11 O | 2 Si | 105.60 + 1 Si | 11 O | 21 H | 144.06 + 2 Si | 11 O | 21 H | 100.68 + 1 Si | 12 O | 7 Mg | 82.22 + 2 Si | 13 O | 6 Mg | 82.22 + 5 Mg | 14 O | 7 Mg | 113.63 + 1 Si | 18 O | 3 Si | 90.41 + 1 Si | 18 O | 6 Mg | 133.25 + 3 Si | 18 O | 6 Mg | 107.23 + 2 Si | 19 O | 4 Si | 90.41 + 2 Si | 19 O | 7 Mg | 133.25 + 4 Si | 19 O | 7 Mg | 107.23 ------------------------------------------------------------------------------ - number of included internuclear angles: 57 + number of included internuclear angles: 105 ============================================================================== @@ -286348,7 +318926,7 @@ Time spent doing total step ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : - 59: task pspw optimize + 58: task pspw optimize ------------------------------------------------------------------------ ------------------------------------------------------------------------ This type of error is most commonly associated with calculations not reaching @@ -286361,4 +318939,4 @@ Time spent doing total step For further details see manual section: 0:0:pspw optimize failed:: 0 -(rank:0 hostname:cu1n72 pid:3675):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 +(rank:0 hostname:cu1n20 pid:677):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 diff --git a/QA/tests/talc/talc4.nw b/QA/tests/talc/talc4.nw new file mode 100644 index 0000000000..372e5fad0b --- /dev/null +++ b/QA/tests/talc/talc4.nw @@ -0,0 +1,64 @@ +echo +PERMANENT_DIR /scratch/talc4 +SCRATCH_DIR /scratch/talc4 + +#Perdikatsis B, Burzlaff H +#Zeitschrift fur Kristallographie 156 (1981) 177-186 +#Strukturverfeinerung am talk Mg3[(OH)2Si4O10] +#http://rruff.geo.arizona.edu/AMS/result.php?mineral=Talc +# Change units to make life hard + +geometry units bohr nocenter noautosym noautoz print + system crystal + lat_a 5.290 + lat_b 9.173 + lat_c 9.460 + alpha 90.46 + beta 98.68 + gamma 90.09 + end +symmetry P-1 +Si 0.24527 0.50259 0.29093 +Si 0.24590 0.83587 0.29108 +Mg 0.00000 0.00000 0.00000 +Mg 0.50012 0.83332 0.99994 +O 0.19910 0.83440 0.11760 +O 0.69700 0.66740 0.11260 +O 0.19800 0.50120 0.11760 +O 0.01990 0.92870 0.34810 +O 0.52020 0.91090 0.34940 +O 0.24290 0.66990 0.34840 +H 0.71900 0.66900 0.20300 +end +#***** setup the nwpw gamma point code **** +nwpw + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + ewald_ncut: 8 + lcao #old default +end +set nwpw:lcao_iterations 20 +set nwpw:minimizer 2 + +nwpw + tolerances 1.0d-9 1.0d-9 +end + +driver + clear + maxiter 200 +end +set includestress .true. # tell driver to optimize unit cell +set includelattice .true. +set nwpw:mulliken .false. +set cgsd:mulliken .false. +set band:mulliken .false. +set nwpw:mulliken_kawai .false. +set driver:linopt 2 + +# These do the same things, but in different ways +set geometry:inactlist 1:21 +set nwpw:zero_forces .true. + +task pspw optimize + diff --git a/QA/tests/talc/talc4.out b/QA/tests/talc/talc4.out new file mode 100644 index 0000000000..e154cef01e --- /dev/null +++ b/QA/tests/talc/talc4.out @@ -0,0 +1,81540 @@ +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS + argument 1 = talc4.nw + + + +============================== echo of input deck ============================== +echo +PERMANENT_DIR /scratch/talc4 +SCRATCH_DIR /scratch/talc4 + +#Perdikatsis B, Burzlaff H +#Zeitschrift fur Kristallographie 156 (1981) 177-186 +#Strukturverfeinerung am talk Mg3[(OH)2Si4O10] +#http://rruff.geo.arizona.edu/AMS/result.php?mineral=Talc +# Change units to make life hard + +geometry units bohr nocenter noautosym noautoz print + system crystal + lat_a 5.290 + lat_b 9.173 + lat_c 9.460 + alpha 90.46 + beta 98.68 + gamma 90.09 + end +symmetry P-1 +Si 0.24527 0.50259 0.29093 +Si 0.24590 0.83587 0.29108 +Mg 0.00000 0.00000 0.00000 +Mg 0.50012 0.83332 0.99994 +O 0.19910 0.83440 0.11760 +O 0.69700 0.66740 0.11260 +O 0.19800 0.50120 0.11760 +O 0.01990 0.92870 0.34810 +O 0.52020 0.91090 0.34940 +O 0.24290 0.66990 0.34840 +H 0.71900 0.66900 0.20300 +end +#***** setup the nwpw gamma point code **** +nwpw + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + ewald_ncut: 8 + lcao #old default +end +set nwpw:lcao_iterations 20 +set nwpw:minimizer 2 + +nwpw + tolerances 1.0d-9 1.0d-9 +end + +driver + clear + maxiter 200 +end +set includestress .true. # tell driver to optimize unit cell +set includelattice .true. +set nwpw:mulliken .false. +set cgsd:mulliken .false. +set band:mulliken .false. +set nwpw:mulliken_kawai .false. +set driver:linopt 2 + +# These do the same things, but in different ways +set geometry:inactlist 1:21 +set nwpw:zero_forces .true. + +task pspw optimize + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = cu1n20 + program = /scratch/nwchem + date = Thu Apr 7 07:08:15 2011 + + compiled = Thu_Apr_07_07:00:08_2011 + source = /home/d3p852/nwchem-6.0 + nwchem branch = Development + input = talc4.nw + prefix = talc4. + data base = /scratch/talc4/talc4.db + status = startup + nproc = 1 + time left = 17699s + + + + Memory information + ------------------ + + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /scratch/talc4 + 0 scratch = /scratch/talc4 + + + + + NWChem Input Module + ------------------- + + + + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.88209145 4.58612417 2.72058075 + 2 Si 14.0000 2.98011786 4.50261739 6.63074344 + 3 Si 14.0000 0.88520998 7.64328499 2.72198345 + 4 Si 14.0000 2.97699933 1.44545657 6.62934075 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21793304 7.56394423 9.35076311 + 7 Mg 12.0000 2.64427627 1.52479733 0.00056108 + 8 O 8.0000 0.88533028 7.64336518 1.09971572 + 9 O 8.0000 2.97687902 1.44537638 8.25160847 + 10 O 8.0000 3.52635695 6.10771662 1.05295910 + 11 O 8.0000 0.33585235 2.98102494 8.29836509 + 12 O 8.0000 0.87951129 4.58693072 1.09971572 + 13 O 8.0000 2.98269802 4.50181084 8.25160847 + 14 O 8.0000 -0.39174080 8.49236192 3.25519595 + 15 O 8.0000 4.25395011 0.59637964 6.09612824 + 16 O 8.0000 2.25298682 8.32482654 3.26735267 + 17 O 8.0000 1.60922249 0.76391502 6.08397152 + 18 O 8.0000 0.78749941 6.11651371 3.25800135 + 19 O 8.0000 3.07470990 2.97222785 6.09332284 + 20 H 1.0000 3.51366512 6.11534483 1.89831881 + 21 H 1.0000 0.34854419 2.97339673 7.45300538 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.290 -0.008 0.000 > + a2=< 0.000 9.173 0.000 > + a3=< -1.428 -0.076 9.351 > + a= 5.290 b= 9.173 c= 9.460 + alpha= 90.460 beta= 98.680 gamma= 90.090 + omega= 453.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.188 0.000 0.181 > + b2=< 0.001 0.685 0.006 > + b3=< 0.000 0.000 0.672 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 Si | 1 Si | 4.43825 | 4.43825 + 3 Si | 1 Si | 3.05716 | 3.05716 + 4 Si | 2 Si | 3.05716 | 3.05716 + 6 Mg | 2 Si | 4.45820 | 4.45820 + 7 Mg | 1 Si | 4.45820 | 4.45820 + 7 Mg | 5 Mg | 3.05241 | 3.05241 + 8 O | 1 Si | 3.46034 | 3.46034 + 8 O | 3 Si | 1.62227 | 1.62227 + 9 O | 2 Si | 3.46034 | 3.46034 + 9 O | 4 Si | 1.62227 | 1.62227 + 10 O | 1 Si | 3.47683 | 3.47683 + 10 O | 3 Si | 3.48127 | 3.48127 + 11 O | 2 Si | 3.47683 | 3.47683 + 11 O | 4 Si | 3.48127 | 3.48127 + 12 O | 1 Si | 1.62087 | 1.62087 + 12 O | 3 Si | 3.46021 | 3.46021 + 12 O | 7 Mg | 3.70124 | 3.70124 + 13 O | 2 Si | 1.62087 | 1.62087 + 13 O | 4 Si | 3.46021 | 3.46021 + 13 O | 6 Mg | 3.70124 | 3.70124 + 14 O | 3 Si | 1.62353 | 1.62353 + 14 O | 8 O | 2.64534 | 2.64534 + 15 O | 4 Si | 1.62353 | 1.62353 + 15 O | 9 O | 2.64534 | 2.64534 + 16 O | 3 Si | 1.62257 | 1.62257 + 16 O | 8 O | 2.65208 | 2.65208 + 16 O | 14 O | 2.65006 | 2.65006 + 17 O | 4 Si | 1.62257 | 1.62257 + 17 O | 9 O | 2.65208 | 2.65208 + 17 O | 15 O | 2.65006 | 2.65006 + 18 O | 1 Si | 1.62476 | 1.62476 + 18 O | 3 Si | 1.62108 | 1.62108 + 18 O | 8 O | 2.64557 | 2.64557 + 18 O | 12 O | 2.64694 | 2.64694 + 18 O | 14 O | 2.65241 | 2.65241 + 18 O | 16 O | 2.65036 | 2.65036 + 19 O | 2 Si | 1.62476 | 1.62476 + 19 O | 4 Si | 1.62108 | 1.62108 + 19 O | 9 O | 2.64557 | 2.64557 + 19 O | 13 O | 2.64694 | 2.64694 + 19 O | 15 O | 2.65241 | 2.65241 + 19 O | 17 O | 2.65036 | 2.65036 + 20 H | 10 O | 0.84549 | 0.84549 + 21 H | 11 O | 0.84549 | 0.84549 + ------------------------------------------------------------------------------ + number of included internuclear distances: 44 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 Si | 1 Si | 3 Si | 91.03 + 2 Si | 1 Si | 7 Mg | 109.74 + 2 Si | 1 Si | 8 O | 115.40 + 2 Si | 1 Si | 10 O | 94.09 + 2 Si | 1 Si | 12 O | 151.86 + 2 Si | 1 Si | 18 O | 75.75 + 3 Si | 1 Si | 7 Mg | 133.36 + 1 Si | 3 Si | 8 O | 89.98 + 3 Si | 1 Si | 10 O | 64.01 + 3 Si | 1 Si | 12 O | 90.00 + 1 Si | 18 O | 3 Si | 140.74 + 7 Mg | 1 Si | 8 O | 108.69 + 7 Mg | 1 Si | 10 O | 72.98 + 1 Si | 12 O | 7 Mg | 107.21 + 7 Mg | 1 Si | 18 O | 150.65 + 8 O | 1 Si | 10 O | 52.26 + 8 O | 1 Si | 12 O | 62.04 + 1 Si | 18 O | 8 O | 105.76 + 10 O | 1 Si | 12 O | 61.40 + 10 O | 1 Si | 18 O | 77.92 + 12 O | 1 Si | 18 O | 109.28 + 1 Si | 2 Si | 4 Si | 91.03 + 1 Si | 2 Si | 6 Mg | 109.74 + 1 Si | 2 Si | 9 O | 115.40 + 1 Si | 2 Si | 11 O | 94.09 + 1 Si | 2 Si | 13 O | 151.86 + 1 Si | 2 Si | 19 O | 75.75 + 4 Si | 2 Si | 6 Mg | 133.36 + 2 Si | 4 Si | 9 O | 89.98 + 4 Si | 2 Si | 11 O | 64.01 + 4 Si | 2 Si | 13 O | 90.00 + 2 Si | 19 O | 4 Si | 140.74 + 6 Mg | 2 Si | 9 O | 108.69 + 6 Mg | 2 Si | 11 O | 72.98 + 2 Si | 13 O | 6 Mg | 107.21 + 6 Mg | 2 Si | 19 O | 150.65 + 9 O | 2 Si | 11 O | 52.26 + 9 O | 2 Si | 13 O | 62.04 + 2 Si | 19 O | 9 O | 105.76 + 11 O | 2 Si | 13 O | 61.40 + 11 O | 2 Si | 19 O | 77.92 + 13 O | 2 Si | 19 O | 109.28 + 1 Si | 3 Si | 8 O | 89.98 + 3 Si | 1 Si | 10 O | 64.01 + 3 Si | 1 Si | 12 O | 90.00 + 1 Si | 3 Si | 14 O | 121.49 + 1 Si | 3 Si | 16 O | 114.90 + 3 Si | 18 O | 1 Si | 140.74 + 8 O | 3 Si | 10 O | 61.35 + 8 O | 3 Si | 12 O | 62.04 + 8 O | 3 Si | 14 O | 109.18 + 8 O | 3 Si | 16 O | 109.64 + 8 O | 3 Si | 18 O | 109.31 + 10 O | 3 Si | 12 O | 52.18 + 10 O | 3 Si | 14 O | 170.02 + 10 O | 3 Si | 16 O | 72.96 + 10 O | 3 Si | 18 O | 77.81 + 12 O | 3 Si | 14 O | 127.92 + 12 O | 3 Si | 16 O | 122.00 + 3 Si | 18 O | 12 O | 105.82 + 14 O | 3 Si | 16 O | 109.45 + 14 O | 3 Si | 18 O | 109.67 + 16 O | 3 Si | 18 O | 109.59 + 2 Si | 4 Si | 9 O | 89.98 + 4 Si | 2 Si | 11 O | 64.01 + 4 Si | 2 Si | 13 O | 90.00 + 2 Si | 4 Si | 15 O | 121.49 + 2 Si | 4 Si | 17 O | 114.90 + 4 Si | 19 O | 2 Si | 140.74 + 9 O | 4 Si | 11 O | 61.35 + 9 O | 4 Si | 13 O | 62.04 + 9 O | 4 Si | 15 O | 109.18 + 9 O | 4 Si | 17 O | 109.64 + 9 O | 4 Si | 19 O | 109.31 + 11 O | 4 Si | 13 O | 52.18 + 11 O | 4 Si | 15 O | 170.02 + 11 O | 4 Si | 17 O | 72.96 + 11 O | 4 Si | 19 O | 77.81 + 13 O | 4 Si | 15 O | 127.92 + 13 O | 4 Si | 17 O | 122.00 + 4 Si | 19 O | 13 O | 105.82 + 15 O | 4 Si | 17 O | 109.45 + 15 O | 4 Si | 19 O | 109.67 + 17 O | 4 Si | 19 O | 109.59 + 6 Mg | 13 O | 2 Si | 107.21 + 1 Si | 7 Mg | 5 Mg | 90.04 + 7 Mg | 12 O | 1 Si | 107.21 + 5 Mg | 7 Mg | 12 O | 90.02 + 8 O | 3 Si | 1 Si | 89.98 + 1 Si | 8 O | 14 O | 84.34 + 1 Si | 8 O | 16 O | 81.06 + 8 O | 18 O | 1 Si | 105.76 + 8 O | 3 Si | 14 O | 109.18 + 8 O | 3 Si | 16 O | 109.64 + 8 O | 3 Si | 18 O | 109.31 + 8 O | 14 O | 16 O | 60.11 + 14 O | 8 O | 18 O | 60.17 + 8 O | 18 O | 16 O | 60.10 + 9 O | 4 Si | 2 Si | 89.98 + 2 Si | 9 O | 15 O | 84.34 + 2 Si | 9 O | 17 O | 81.06 + 9 O | 19 O | 2 Si | 105.76 + 9 O | 4 Si | 15 O | 109.18 + 9 O | 4 Si | 17 O | 109.64 + 9 O | 4 Si | 19 O | 109.31 + 9 O | 15 O | 17 O | 60.11 + 15 O | 9 O | 19 O | 60.17 + 9 O | 19 O | 17 O | 60.10 + 10 O | 1 Si | 3 Si | 64.01 + 1 Si | 10 O | 20 H | 60.85 + 3 Si | 10 O | 20 H | 60.35 + 11 O | 2 Si | 4 Si | 64.01 + 2 Si | 11 O | 21 H | 60.85 + 4 Si | 11 O | 21 H | 60.35 + 12 O | 1 Si | 3 Si | 90.00 + 1 Si | 12 O | 7 Mg | 107.21 + 12 O | 1 Si | 18 O | 109.28 + 3 Si | 12 O | 7 Mg | 150.37 + 12 O | 18 O | 3 Si | 105.82 + 7 Mg | 12 O | 18 O | 137.46 + 13 O | 2 Si | 4 Si | 90.00 + 2 Si | 13 O | 6 Mg | 107.21 + 13 O | 2 Si | 19 O | 109.28 + 4 Si | 13 O | 6 Mg | 150.37 + 13 O | 19 O | 4 Si | 105.82 + 6 Mg | 13 O | 19 O | 137.46 + 14 O | 3 Si | 8 O | 109.18 + 14 O | 3 Si | 16 O | 109.45 + 14 O | 3 Si | 18 O | 109.67 + 8 O | 14 O | 16 O | 60.11 + 14 O | 8 O | 18 O | 60.17 + 14 O | 16 O | 18 O | 60.05 + 15 O | 4 Si | 9 O | 109.18 + 15 O | 4 Si | 17 O | 109.45 + 15 O | 4 Si | 19 O | 109.67 + 9 O | 15 O | 17 O | 60.11 + 15 O | 9 O | 19 O | 60.17 + 15 O | 17 O | 19 O | 60.05 + 16 O | 3 Si | 8 O | 109.64 + 16 O | 3 Si | 14 O | 109.45 + 16 O | 3 Si | 18 O | 109.59 + 16 O | 14 O | 8 O | 60.11 + 16 O | 18 O | 8 O | 60.10 + 14 O | 16 O | 18 O | 60.05 + 17 O | 4 Si | 9 O | 109.64 + 17 O | 4 Si | 15 O | 109.45 + 17 O | 4 Si | 19 O | 109.59 + 17 O | 15 O | 9 O | 60.11 + 17 O | 19 O | 9 O | 60.10 + 15 O | 17 O | 19 O | 60.05 + 1 Si | 18 O | 3 Si | 140.74 + 1 Si | 18 O | 8 O | 105.76 + 18 O | 1 Si | 12 O | 109.28 + 1 Si | 18 O | 14 O | 150.37 + 1 Si | 18 O | 16 O | 138.92 + 18 O | 3 Si | 8 O | 109.31 + 3 Si | 18 O | 12 O | 105.82 + 18 O | 3 Si | 14 O | 109.67 + 18 O | 3 Si | 16 O | 109.59 + 8 O | 18 O | 12 O | 70.55 + 18 O | 8 O | 14 O | 60.17 + 8 O | 18 O | 16 O | 60.10 + 12 O | 18 O | 14 O | 122.15 + 12 O | 18 O | 16 O | 117.72 + 18 O | 16 O | 14 O | 60.05 + 2 Si | 19 O | 4 Si | 140.74 + 2 Si | 19 O | 9 O | 105.76 + 19 O | 2 Si | 13 O | 109.28 + 2 Si | 19 O | 15 O | 150.37 + 2 Si | 19 O | 17 O | 138.92 + 19 O | 4 Si | 9 O | 109.31 + 4 Si | 19 O | 13 O | 105.82 + 19 O | 4 Si | 15 O | 109.67 + 19 O | 4 Si | 17 O | 109.59 + 9 O | 19 O | 13 O | 70.55 + 19 O | 9 O | 15 O | 60.17 + 9 O | 19 O | 17 O | 60.10 + 13 O | 19 O | 15 O | 122.15 + 13 O | 19 O | 17 O | 117.72 + 19 O | 17 O | 15 O | 60.05 + ------------------------------------------------------------------------------ + number of included internuclear angles: 180 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + gradient inactive atoms 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + gradient inactive atoms 16 17 18 19 20 21 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 200 + initial hessian option (inhess) = 0 + line search option (linopt) = 2 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + INCLUDING LATTICE GRADIENTS !!!!! + + Using diagonal initial Hessian + The initial hessian + + 1 2 3 4 5 6 7 8 + 1 56.4591 -7.1084 -17.1022 -0.5077 0.0071 -0.1873 -0.2860 0.0046 + 2 -7.1084 509.3449 28.0562 0.0071 -0.0014 0.0672 0.0046 -13.2142 + 3 -17.1022 28.0562 445.2001 -0.1873 0.0672 -4.2863 0.0772 0.1057 + 4 -0.5077 0.0071 -0.1873 56.1010 -7.1099 -17.2846 -0.1544 0.0329 + 5 0.0071 -0.0014 0.0672 -7.1099 508.7503 28.0601 0.0329 -0.8275 + 6 -0.1873 0.0672 -4.2863 -17.2846 28.0601 445.1072 -0.0176 0.4240 + 7 -0.2860 0.0046 0.0772 -0.1544 0.0329 -0.0176 172.6932 -6.4213 + 8 0.0046 -13.2142 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(scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.88209145 4.58612417 2.72058075 + 2 Si 14.0000 2.98011786 4.50261739 6.63074344 + 3 Si 14.0000 0.88520998 7.64328499 2.72198345 + 4 Si 14.0000 2.97699933 1.44545657 6.62934075 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21793304 7.56394423 9.35076311 + 7 Mg 12.0000 2.64427627 1.52479733 0.00056108 + 8 O 8.0000 0.88533028 7.64336518 1.09971572 + 9 O 8.0000 2.97687902 1.44537638 8.25160847 + 10 O 8.0000 3.52635695 6.10771662 1.05295910 + 11 O 8.0000 0.33585235 2.98102494 8.29836509 + 12 O 8.0000 0.87951129 4.58693072 1.09971572 + 13 O 8.0000 2.98269802 4.50181084 8.25160847 + 14 O 8.0000 -0.39174080 8.49236192 3.25519595 + 15 O 8.0000 4.25395011 0.59637964 6.09612824 + 16 O 8.0000 2.25298682 8.32482654 3.26735267 + 17 O 8.0000 1.60922249 0.76391502 6.08397152 + 18 O 8.0000 0.78749941 6.11651371 3.25800135 + 19 O 8.0000 3.07470990 2.97222785 6.09332284 + 20 H 1.0000 3.51366512 6.11534483 1.89831881 + 21 H 1.0000 0.34854419 2.97339673 7.45300538 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.290 -0.008 0.000 > + a2=< 0.000 9.173 0.000 > + a3=< -1.428 -0.076 9.351 > + a= 5.290 b= 9.173 c= 9.460 + alpha= 90.460 beta= 98.680 gamma= 90.090 + omega= 453.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.188 0.000 0.181 > + b2=< 0.001 0.685 0.006 > + b3=< 0.000 0.000 0.672 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:08:15 2011 <<< + ================ input data ======================== + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for Si + + Generated formatted_filename: /scratch/talc4/Si.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for Mg + + Generated formatted_filename: /scratch/talc4/Mg.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for O + + Generated formatted_filename: /scratch/talc4/O.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for H + + Generated formatted_filename: /scratch/talc4/H.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc4/Si.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc4/Mg.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc4/O.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc4/H.aorb + + lcao guess, initial psi:talc4.movecs + - spin, nalpha, nbeta: 1 48 + 0 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.724 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.290 -0.008 0.000 > + a2=< 0.000 9.173 0.000 > + a3=< -1.428 -0.076 9.351 > + reciprocal: b1=< 1.188 0.000 0.181 > + b2=< 0.001 0.685 0.006 > + b3=< 0.000 0.000 0.672 > + lattice: a= 5.290 b= 9.173 c= 9.460 + alpha= 90.460 beta= 98.680 gamma= 90.090 + omega= 453.8 + + density cutoff= 21.000 fft= 12x 20x 20( 1054 waves 1054 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 20( 1054 waves 1054 per task) + ewald summation: cut radius= 1.68 and 8 + madelung= 1.56123651 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:08:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + - 15 steepest descent iterations performed + 10 -0.1771973143E+03 -0.66474E-02 0.25663E+00 + - 10 steepest descent iterations performed + 20 -0.1772165799E+03 -0.37542E-03 0.18478E-02 + 30 -0.1772173901E+03 -0.12523E-04 0.71870E-04 + 40 -0.1772174362E+03 -0.18778E-05 0.65715E-05 + 50 -0.1772174448E+03 -0.27923E-06 0.16807E-05 + 60 -0.1772174458E+03 -0.41592E-07 0.13784E-06 + 70 -0.1772174460E+03 -0.14027E-07 0.27486E-07 + 80 -0.1772174463E+03 -0.46850E-07 0.77798E-07 + - 10 steepest descent iterations performed + 90 -0.1772174465E+03 -0.10158E-07 0.17552E-07 + 100 -0.1772174466E+03 -0.15864E-07 0.26516E-07 + - 10 steepest descent iterations performed + 110 -0.1772174467E+03 -0.84219E-08 0.10013E-07 + 120 -0.1772174468E+03 -0.12496E-07 0.31436E-07 + - 10 steepest descent iterations performed + 130 -0.1772174469E+03 -0.63777E-08 0.12936E-07 + 140 -0.1772174469E+03 -0.50211E-08 0.91827E-08 + 150 -0.1772174472E+03 -0.24896E-07 0.26497E-06 + - 10 steepest descent iterations performed + 160 -0.1772174473E+03 -0.33353E-08 0.73822E-08 + 170 -0.1772174473E+03 -0.82613E-09 0.23263E-08 + 180 -0.1772174473E+03 -0.74796E-09 0.37633E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:09:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1772174473E+03 ( -0.84389E+01/ion) + total orbital energy: 0.4291553022E+02 ( 0.89407E+00/electron) + hartree energy : 0.1052225385E+03 ( 0.21921E+01/electron) + exc-corr energy : -0.6257594654E+02 ( -0.13037E+01/electron) + ion-ion energy : -0.1332110824E+03 ( -0.63434E+01/ion) + + kinetic (planewave) : 0.2074388679E+03 ( 0.43216E+01/electron) + V_local (planewave) : -0.3017064664E+03 ( -0.62856E+01/electron) + V_nl (planewave) : 0.7614641655E+01 ( 0.15864E+00/electron) + V_Coul (planewave) : 0.2104450770E+03 ( 0.43843E+01/electron) + V_xc. (planewave) : -0.8087658995E+02 ( -0.16849E+01/electron) + Virial Coefficient : -0.7931172174E+00 + + orbital energies: + 0.1043742E+01 ( 28.402eV) + 0.9536589E+00 ( 25.951eV) + 0.9500211E+00 ( 25.852eV) + 0.9397540E+00 ( 25.572eV) + 0.8966277E+00 ( 24.399eV) + 0.8665164E+00 ( 23.579eV) + 0.8610068E+00 ( 23.429eV) + 0.8272462E+00 ( 22.511eV) + 0.8091774E+00 ( 22.019eV) + 0.7788691E+00 ( 21.194eV) + 0.7728686E+00 ( 21.031eV) + 0.7681448E+00 ( 20.902eV) + 0.7673002E+00 ( 20.879eV) + 0.7271228E+00 ( 19.786eV) + 0.7156037E+00 ( 19.473eV) + 0.7095806E+00 ( 19.309eV) + 0.6875702E+00 ( 18.710eV) + 0.6391335E+00 ( 17.392eV) + 0.6215147E+00 ( 16.912eV) + 0.6090786E+00 ( 16.574eV) + 0.5934710E+00 ( 16.149eV) + 0.5444103E+00 ( 14.814eV) + 0.5296462E+00 ( 14.413eV) + 0.5216997E+00 ( 14.196eV) + 0.4520210E+00 ( 12.300eV) + 0.4241509E+00 ( 11.542eV) + 0.3719942E+00 ( 10.123eV) + 0.3702795E+00 ( 10.076eV) + 0.3597457E+00 ( 9.789eV) + 0.3071003E+00 ( 8.357eV) + 0.2922428E+00 ( 7.952eV) + 0.2870303E+00 ( 7.811eV) + 0.2713100E+00 ( 7.383eV) + 0.2693323E+00 ( 7.329eV) + 0.2631302E+00 ( 7.160eV) + 0.2012849E+00 ( 5.477eV) + 0.1812844E+00 ( 4.933eV) + 0.1279006E+00 ( 3.480eV) + 0.1090140E+00 ( 2.966eV) + 0.9156734E-01 ( 2.492eV) + 0.6207683E-01 ( 1.689eV) + 0.3100218E-01 ( 0.844eV) + 0.1345933E-01 ( 0.366eV) + -0.4285295E-01 ( -1.166eV) + -0.9858687E-01 ( -2.683eV) + -0.2128467E+00 ( -5.792eV) + -0.3831848E+00 ( -10.427eV) + -0.4244544E+00 ( -11.550eV) + + Total PSPW energy : -0.1772174473E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0005, 0.0002, -0.0004 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0005, 0.0002, -0.0004 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -5.51357 0.36315 0.04466 ) + ( 0.55576 -4.66628 -0.30367 ) + ( -1.42226 -0.35691 -5.56201 ) + =================================================== + |S| = 0.92625E+01 + pressure = -.525E+01 au + = -.154E+04 Mbar + = -.154E+06 GPa + = -.152E+10 atm + + + dE/da = -5.51444 + dE/db = -4.66628 + dE/dc = -5.50242 + dE/dalpha = 3.31189 + dE/dbeta = 7.52400 + dE/dgamma = -2.83126 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.340794E+02 + main loop : 0.470093E+02 + epilogue : 0.274930E-01 + total : 0.811162E+02 + cputime/step: 0.103773E+00 ( 453 evalulations, 171 linesearches) + + +Time spent doing total step + FFTs : 0.184796E+01 0.407939E-02 + dot products : 0.926303E+01 0.204482E-01 + geodesic : 0.881281E+01 0.194543E-01 + ffm_dgemm : 0.181449E+01 0.400549E-02 + fmf_dgemm : 0.589538E+01 0.130141E-01 + m_diagonalize : 0.191876E+00 0.423568E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.903783E+00 0.199511E-02 + local pseudopotentials : 0.375724E-02 0.829412E-05 + non-local pseudopotentials : 0.111465E+02 0.246059E-01 + hartree potentials : 0.544813E-01 0.120268E-03 + ion-ion interaction : 0.648483E+01 0.143153E-01 + structure factors : 0.109170E+02 0.240993E-01 + phase factors : 0.803471E-04 0.177367E-06 + masking and packing : 0.102377E+02 0.225997E-01 + queue fft : 0.113756E+02 0.251117E-01 + queue fft (serial) : 0.590456E+01 0.130343E-01 + queue fft (message passing): 0.418158E+01 0.923085E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:09:37 2011 <<< + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -177.21744732 0.0D+00 7.52400 1.51349 0.00000 0.00000 81.2 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:09:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99936448814207 48.00000000000000 6.3551185792931619E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.724 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.301 -0.058 0.000 > + a2=< 0.000 9.200 0.000 > + a3=< -1.197 0.029 9.418 > + reciprocal: b1=< 1.185 0.000 0.151 > + b2=< 0.008 0.683 -0.001 > + b3=< 0.000 0.000 0.667 > + lattice: a= 5.301 b= 9.200 c= 9.494 + alpha= 89.827 beta= 97.243 gamma= 90.631 + omega= 459.3 + + density cutoff= 21.000 fft= 12x 20x 20( 1066 waves 1066 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 20( 1066 waves 1066 per task) + ewald summation: cut radius= 1.69 and 8 + madelung= 1.55888701 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:09:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1779384485E+03 -0.18685E-03 0.14705E-01 + 20 -0.1779389211E+03 -0.10229E-04 0.44982E-04 + 30 -0.1779389698E+03 -0.21130E-05 0.74689E-05 + 40 -0.1779389774E+03 -0.22380E-06 0.12317E-05 + 50 -0.1779389781E+03 -0.20880E-07 0.68498E-07 + 60 -0.1779389782E+03 -0.43199E-08 0.13836E-07 + 70 -0.1779389782E+03 -0.37569E-08 0.47186E-08 + 80 -0.1779389785E+03 -0.12909E-06 0.42592E-06 + - 10 steepest descent iterations performed + 90 -0.1779389792E+03 -0.37384E-07 0.51797E-07 + 100 -0.1779389796E+03 -0.52642E-07 0.56944E-07 + - 10 steepest descent iterations performed + 110 -0.1779389799E+03 -0.50623E-07 0.23347E-07 + 120 -0.1779389819E+03 -0.49557E-06 0.17760E-05 + - 10 steepest descent iterations performed + 130 -0.1779389857E+03 -0.24153E-06 0.34170E-06 + 140 -0.1779389875E+03 -0.18282E-06 0.26431E-06 + 150 -0.1779390171E+03 -0.56754E-05 0.81222E-04 + - 10 steepest descent iterations performed + 160 -0.1779390904E+03 -0.29039E-05 0.80943E-05 + 170 -0.1779391026E+03 -0.10038E-05 0.17811E-05 + 180 -0.1779391201E+03 -0.27507E-05 0.66063E-05 + - 10 steepest descent iterations performed + 190 -0.1779391342E+03 -0.96919E-06 0.11824E-05 + 200 -0.1779391408E+03 -0.78757E-06 0.15505E-05 + 210 -0.1779391516E+03 -0.43066E-06 0.58571E-05 + 220 -0.1779391588E+03 -0.26295E-06 0.35068E-05 + 230 -0.1779391598E+03 -0.30428E-07 0.20159E-06 + 240 -0.1779391599E+03 -0.53941E-08 0.21578E-07 + 250 -0.1779391600E+03 -0.33963E-08 0.20647E-07 + 260 -0.1779391600E+03 -0.70794E-08 0.28915E-07 + - 10 steepest descent iterations performed + 270 -0.1779391600E+03 -0.14391E-08 0.30394E-08 + 280 -0.1779391600E+03 -0.88627E-09 0.97662E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:10:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1779391600E+03 ( -0.84733E+01/ion) + total orbital energy: 0.4199044372E+02 ( 0.87480E+00/electron) + hartree energy : 0.1048723620E+03 ( 0.21848E+01/electron) + exc-corr energy : -0.6242608694E+02 ( -0.13005E+01/electron) + ion-ion energy : -0.1333146349E+03 ( -0.63483E+01/ion) + + kinetic (planewave) : 0.2065541911E+03 ( 0.43032E+01/electron) + V_local (planewave) : -0.3010235164E+03 ( -0.62713E+01/electron) + V_nl (planewave) : 0.7398525084E+01 ( 0.15414E+00/electron) + V_Coul (planewave) : 0.2097447240E+03 ( 0.43697E+01/electron) + V_xc. (planewave) : -0.8068348011E+02 ( -0.16809E+01/electron) + Virial Coefficient : -0.7967097957E+00 + + orbital energies: + 0.1031725E+01 ( 28.075eV) + 0.9444827E+00 ( 25.701eV) + 0.9401310E+00 ( 25.582eV) + 0.9296649E+00 ( 25.298eV) + 0.8850320E+00 ( 24.083eV) + 0.8575789E+00 ( 23.336eV) + 0.8511422E+00 ( 23.161eV) + 0.8110639E+00 ( 22.070eV) + 0.7942936E+00 ( 21.614eV) + 0.7638861E+00 ( 20.787eV) + 0.7625766E+00 ( 20.751eV) + 0.7552009E+00 ( 20.550eV) + 0.7544888E+00 ( 20.531eV) + 0.7111445E+00 ( 19.351eV) + 0.7067789E+00 ( 19.233eV) + 0.6982752E+00 ( 19.001eV) + 0.6736561E+00 ( 18.331eV) + 0.6257559E+00 ( 17.028eV) + 0.6108590E+00 ( 16.622eV) + 0.5998959E+00 ( 16.324eV) + 0.5835905E+00 ( 15.880eV) + 0.5279996E+00 ( 14.368eV) + 0.5201914E+00 ( 14.155eV) + 0.5126222E+00 ( 13.949eV) + 0.4396633E+00 ( 11.964eV) + 0.4159031E+00 ( 11.317eV) + 0.3649668E+00 ( 9.931eV) + 0.3621274E+00 ( 9.854eV) + 0.3490927E+00 ( 9.499eV) + 0.2939629E+00 ( 7.999eV) + 0.2857246E+00 ( 7.775eV) + 0.2829461E+00 ( 7.699eV) + 0.2647761E+00 ( 7.205eV) + 0.2617947E+00 ( 7.124eV) + 0.2558147E+00 ( 6.961eV) + 0.1956850E+00 ( 5.325eV) + 0.1721841E+00 ( 4.685eV) + 0.1252944E+00 ( 3.409eV) + 0.1060991E+00 ( 2.887eV) + 0.8138963E-01 ( 2.215eV) + 0.4916302E-01 ( 1.338eV) + 0.1995012E-01 ( 0.543eV) + 0.3587886E-02 ( 0.098eV) + -0.4476349E-01 ( -1.218eV) + -0.1087904E+00 ( -2.960eV) + -0.2167500E+00 ( -5.898eV) + -0.3886498E+00 ( -10.576eV) + -0.4279863E+00 ( -11.646eV) + + Total PSPW energy : -0.1779391600E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, -0.0001, 0.0003 ) +spin down ( 0.0004, -0.0001, 0.0003 ) + total ( 0.0004, -0.0001, 0.0003 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0355, 0.0136, -0.0268 ) au +|mu| = 0.0465 au, 0.1183 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0355, 0.0136, -0.0268 ) au +|mu| = 0.0465 au, 0.1183 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.176109E+01 + main loop : 0.659506E+02 + epilogue : 0.260530E-01 + total : 0.677377E+02 + cputime/step: 0.953043E-01 ( 692 evalulations, 272 linesearches) + + +Time spent doing total step + FFTs : 0.539371E+00 0.779438E-03 + dot products : 0.129601E+02 0.187285E-01 + geodesic : 0.143080E+02 0.206762E-01 + ffm_dgemm : 0.252736E+01 0.365226E-02 + fmf_dgemm : 0.911561E+01 0.131729E-01 + m_diagonalize : 0.298612E+00 0.431521E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.131919E+01 0.190635E-02 + local pseudopotentials : 0.415802E-03 0.600870E-06 + non-local pseudopotentials : 0.153348E+02 0.221601E-01 + hartree potentials : 0.794659E-01 0.114835E-03 + ion-ion interaction : 0.817955E+01 0.118202E-01 + structure factors : 0.471676E+00 0.681613E-03 + phase factors : 0.581741E-04 0.840667E-07 + masking and packing : 0.176971E+01 0.255738E-02 + queue fft : 0.171446E+02 0.247754E-01 + queue fft (serial) : 0.902154E+01 0.130369E-01 + queue fft (message passing): 0.623738E+01 0.901355E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:10:44 2011 <<< + Line search: + step= 1.00 grad=-6.3D-01 hess=-9.5D-02 energy= -177.939160 mode=negative + new step= 2.00 predicted energy= -178.850799 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:10:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 12x 20x 20 --> 12x 20x 24 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99950978335984 47.99999999999999 4.9021664015924671E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.724 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.311 -0.109 0.000 > + a2=< 0.000 9.227 0.000 > + a3=< -0.961 0.134 9.478 > + reciprocal: b1=< 1.183 0.000 0.120 > + b2=< 0.014 0.681 -0.008 > + b3=< 0.000 0.000 0.663 > + lattice: a= 5.312 b= 9.227 c= 9.528 + alpha= 89.195 beta= 95.806 gamma= 91.171 + omega= 464.5 + + density cutoff= 21.000 fft= 12x 20x 24( 1071 waves 1071 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1071 waves 1071 per task) + ewald summation: cut radius= 1.69 and 8 + madelung= 1.55687617 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:10:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1785561930E+03 -0.19987E-03 0.14320E-01 + 20 -0.1785568149E+03 -0.30235E-04 0.85875E-04 + 30 -0.1785571799E+03 -0.36058E-04 0.16533E-03 + - 10 steepest descent iterations performed + 40 -0.1785573784E+03 -0.12861E-04 0.20523E-04 + 50 -0.1785574725E+03 -0.75753E-05 0.31019E-04 + 60 -0.1785575166E+03 -0.15828E-05 0.16526E-04 + 70 -0.1785575234E+03 -0.19880E-06 0.17338E-05 + 80 -0.1785575241E+03 -0.32453E-07 0.87156E-07 + 90 -0.1785575243E+03 -0.66019E-08 0.27452E-07 + 100 -0.1785575244E+03 -0.33825E-08 0.23894E-07 + 110 -0.1785575244E+03 -0.92359E-09 0.27954E-08 + 120 -0.1785575244E+03 -0.54187E-09 0.84412E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1785575244E+03 ( -0.85027E+01/ion) + total orbital energy: 0.4122863499E+02 ( 0.85893E+00/electron) + hartree energy : 0.1044875355E+03 ( 0.21768E+01/electron) + exc-corr energy : -0.6226516234E+02 ( -0.12972E+01/electron) + ion-ion energy : -0.1335092207E+03 ( -0.63576E+01/ion) + + kinetic (planewave) : 0.2056444386E+03 ( 0.42843E+01/electron) + V_local (planewave) : -0.3001758118E+03 ( -0.62537E+01/electron) + V_nl (planewave) : 0.7260696350E+01 ( 0.15126E+00/electron) + V_Coul (planewave) : 0.2089750710E+03 ( 0.43536E+01/electron) + V_xc. (planewave) : -0.8047575912E+02 ( -0.16766E+01/electron) + Virial Coefficient : -0.7995149527E+00 + + orbital energies: + 0.1019424E+01 ( 27.740eV) + 0.9405671E+00 ( 25.594eV) + 0.9326576E+00 ( 25.379eV) + 0.9236551E+00 ( 25.134eV) + 0.8781883E+00 ( 23.897eV) + 0.8509182E+00 ( 23.155eV) + 0.8476542E+00 ( 23.066eV) + 0.7948870E+00 ( 21.630eV) + 0.7792290E+00 ( 21.204eV) + 0.7571411E+00 ( 20.603eV) + 0.7494106E+00 ( 20.393eV) + 0.7433111E+00 ( 20.227eV) + 0.7419844E+00 ( 20.191eV) + 0.7056348E+00 ( 19.201eV) + 0.6872689E+00 ( 18.702eV) + 0.6835565E+00 ( 18.601eV) + 0.6643041E+00 ( 18.077eV) + 0.6140610E+00 ( 16.710eV) + 0.6014445E+00 ( 16.366eV) + 0.5932084E+00 ( 16.142eV) + 0.5763505E+00 ( 15.683eV) + 0.5147460E+00 ( 14.007eV) + 0.5106959E+00 ( 13.897eV) + 0.5074780E+00 ( 13.809eV) + 0.4307576E+00 ( 11.722eV) + 0.4126162E+00 ( 11.228eV) + 0.3605632E+00 ( 9.812eV) + 0.3591567E+00 ( 9.773eV) + 0.3372892E+00 ( 9.178eV) + 0.2837590E+00 ( 7.722eV) + 0.2825570E+00 ( 7.689eV) + 0.2786673E+00 ( 7.583eV) + 0.2566638E+00 ( 6.984eV) + 0.2539740E+00 ( 6.911eV) + 0.2484729E+00 ( 6.761eV) + 0.1904626E+00 ( 5.183eV) + 0.1666680E+00 ( 4.535eV) + 0.1238925E+00 ( 3.371eV) + 0.1031761E+00 ( 2.808eV) + 0.7141226E-01 ( 1.943eV) + 0.3726891E-01 ( 1.014eV) + 0.9361749E-02 ( 0.255eV) + -0.4098198E-02 ( -0.112eV) + -0.4310305E-01 ( -1.173eV) + -0.1197710E+00 ( -3.259eV) + -0.2211992E+00 ( -6.019eV) + -0.3924040E+00 ( -10.678eV) + -0.4296023E+00 ( -11.690eV) + + Total PSPW energy : -0.1785575244E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0006, -0.0002, 0.0004 ) +spin down ( 0.0006, -0.0002, 0.0004 ) + total ( 0.0006, -0.0002, 0.0004 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0592, 0.0169, -0.0424 ) au +|mu| = 0.0748 au, 0.1901 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0592, 0.0169, -0.0424 ) au +|mu| = 0.0748 au, 0.1901 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.208305E+01 + main loop : 0.285939E+02 + epilogue : 0.289841E-01 + total : 0.307059E+02 + cputime/step: 0.109137E+00 ( 262 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.239910E+00 0.915686E-03 + dot products : 0.531005E+01 0.202674E-01 + geodesic : 0.594423E+01 0.226879E-01 + ffm_dgemm : 0.933494E+00 0.356295E-02 + fmf_dgemm : 0.367081E+01 0.140107E-01 + m_diagonalize : 0.124465E+00 0.475056E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.598115E+00 0.228288E-02 + local pseudopotentials : 0.408173E-03 0.155791E-05 + non-local pseudopotentials : 0.631550E+01 0.241050E-01 + hartree potentials : 0.336671E-01 0.128500E-03 + ion-ion interaction : 0.350306E+01 0.133705E-01 + structure factors : 0.206661E+00 0.788781E-03 + phase factors : 0.598431E-04 0.228409E-06 + masking and packing : 0.764440E+00 0.291771E-02 + queue fft : 0.806628E+01 0.307873E-01 + queue fft (serial) : 0.422732E+01 0.161348E-01 + queue fft (message passing): 0.303654E+01 0.115898E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:15 2011 <<< + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.02297896 4.64987169 2.75752679 + 2 Si 14.0000 3.32680970 4.60272034 6.72079029 + 3 Si 14.0000 1.02618075 7.72510711 2.75894854 + 4 Si 14.0000 3.32360790 1.52748491 6.71936855 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.69493113 7.76886258 9.47774839 + 7 Mg 12.0000 2.65485752 1.48372944 0.00056870 + 8 O 8.0000 0.94439021 7.69340197 1.11465009 + 9 O 8.0000 3.40539845 1.55919005 8.36366700 + 10 O 8.0000 3.59359601 6.09769437 1.06725850 + 11 O 8.0000 0.75619265 3.15489765 8.41105858 + 12 O 8.0000 0.93854799 4.61897586 1.11465009 + 13 O 8.0000 3.41124066 4.63361616 8.36366700 + 14 O 8.0000 -0.22894325 8.61385796 3.29940218 + 15 O 8.0000 4.57873191 0.63873406 6.17891491 + 16 O 8.0000 2.42695290 8.39545037 3.31172399 + 17 O 8.0000 1.92283575 0.85714165 6.16659309 + 18 O 8.0000 0.95514478 6.20164676 3.30224567 + 19 O 8.0000 3.39464387 3.05094527 6.17607141 + 20 H 1.0000 3.62353731 6.12217059 1.92409837 + 21 H 1.0000 0.72625134 3.13042143 7.55421872 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.311 -0.109 0.000 > + a2=< 0.000 9.227 0.000 > + a3=< -0.961 0.134 9.478 > + a= 5.312 b= 9.227 c= 9.528 + alpha= 89.195 beta= 95.806 gamma= 91.171 + omega= 464.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.183 0.000 0.120 > + b2=< 0.014 0.681 -0.008 > + b3=< 0.000 0.000 0.663 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:15 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.724 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.311 -0.109 0.000 > + a2=< 0.000 9.227 0.000 > + a3=< -0.961 0.134 9.478 > + reciprocal: b1=< 1.183 0.000 0.120 > + b2=< 0.014 0.681 -0.008 > + b3=< 0.000 0.000 0.663 > + lattice: a= 5.312 b= 9.227 c= 9.528 + alpha= 89.195 beta= 95.806 gamma= 91.171 + omega= 464.5 + + density cutoff= 21.000 fft= 12x 20x 24( 1071 waves 1071 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1071 waves 1071 per task) + ewald summation: cut radius= 1.69 and 8 + madelung= 1.55687617 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1785575244E+03 -0.36323E-09 0.38559E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1785575244E+03 ( -0.85027E+01/ion) + total orbital energy: 0.4122863307E+02 ( 0.85893E+00/electron) + hartree energy : 0.1044875335E+03 ( 0.21768E+01/electron) + exc-corr energy : -0.6226516208E+02 ( -0.12972E+01/electron) + ion-ion energy : -0.1335092207E+03 ( -0.63576E+01/ion) + + kinetic (planewave) : 0.2056444367E+03 ( 0.42843E+01/electron) + V_local (planewave) : -0.3001758087E+03 ( -0.62537E+01/electron) + V_nl (planewave) : 0.7260696911E+01 ( 0.15126E+00/electron) + V_Coul (planewave) : 0.2089750669E+03 ( 0.43536E+01/electron) + V_xc. (planewave) : -0.8047575876E+02 ( -0.16766E+01/electron) + Virial Coefficient : -0.7995149603E+00 + + orbital energies: + 0.1019424E+01 ( 27.740eV) + 0.9405671E+00 ( 25.594eV) + 0.9326576E+00 ( 25.379eV) + 0.9236551E+00 ( 25.134eV) + 0.8781883E+00 ( 23.897eV) + 0.8509182E+00 ( 23.155eV) + 0.8476542E+00 ( 23.066eV) + 0.7948869E+00 ( 21.630eV) + 0.7792289E+00 ( 21.204eV) + 0.7571410E+00 ( 20.603eV) + 0.7494106E+00 ( 20.393eV) + 0.7433110E+00 ( 20.227eV) + 0.7419844E+00 ( 20.191eV) + 0.7056348E+00 ( 19.201eV) + 0.6872688E+00 ( 18.702eV) + 0.6835565E+00 ( 18.601eV) + 0.6643041E+00 ( 18.077eV) + 0.6140610E+00 ( 16.710eV) + 0.6014445E+00 ( 16.366eV) + 0.5932084E+00 ( 16.142eV) + 0.5763505E+00 ( 15.683eV) + 0.5147460E+00 ( 14.007eV) + 0.5106959E+00 ( 13.897eV) + 0.5074780E+00 ( 13.809eV) + 0.4307576E+00 ( 11.722eV) + 0.4126162E+00 ( 11.228eV) + 0.3605632E+00 ( 9.812eV) + 0.3591567E+00 ( 9.773eV) + 0.3372892E+00 ( 9.178eV) + 0.2837590E+00 ( 7.722eV) + 0.2825570E+00 ( 7.689eV) + 0.2786673E+00 ( 7.583eV) + 0.2566638E+00 ( 6.984eV) + 0.2539739E+00 ( 6.911eV) + 0.2484729E+00 ( 6.761eV) + 0.1904626E+00 ( 5.183eV) + 0.1666680E+00 ( 4.535eV) + 0.1238925E+00 ( 3.371eV) + 0.1031760E+00 ( 2.808eV) + 0.7141224E-01 ( 1.943eV) + 0.3726888E-01 ( 1.014eV) + 0.9361734E-02 ( 0.255eV) + -0.4098213E-02 ( -0.112eV) + -0.4310304E-01 ( -1.173eV) + -0.1197711E+00 ( -3.259eV) + -0.2211992E+00 ( -6.019eV) + -0.3924041E+00 ( -10.678eV) + -0.4296023E+00 ( -11.690eV) + + Total PSPW energy : -0.1785575244E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0006, -0.0002, 0.0004 ) +spin down ( 0.0006, -0.0002, 0.0004 ) + total ( 0.0006, -0.0002, 0.0004 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0592, 0.0169, -0.0424 ) au +|mu| = 0.0748 au, 0.1901 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0592, 0.0169, -0.0424 ) au +|mu| = 0.0748 au, 0.1901 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -5.41122 0.32524 -0.11057 ) + ( 0.60721 -4.51758 -0.36308 ) + ( -1.15098 -0.31006 -5.26876 ) + =================================================== + |S| = 0.89157E+01 + pressure = -.507E+01 au + = -.149E+04 Mbar + = -.149E+06 GPa + = -.147E+10 atm + + + dE/da = -5.42250 + dE/db = -4.51758 + dE/dc = -5.23530 + dE/dalpha = 2.87570 + dE/dbeta = 6.11472 + dE/dgamma = -2.71092 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.216463E+00 + main loop : 0.406838E+01 + epilogue : 0.286970E-01 + total : 0.431354E+01 + cputime/step: 0.101710E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.246575E-01 0.616437E-02 + dot products : 0.217353E+00 0.543382E-01 + geodesic : 0.291772E-01 0.729430E-02 + ffm_dgemm : 0.854301E-02 0.213575E-02 + fmf_dgemm : 0.256431E-01 0.641078E-02 + m_diagonalize : 0.233698E-02 0.584245E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.914001E-02 0.228500E-02 + local pseudopotentials : 0.344205E-02 0.860512E-03 + non-local pseudopotentials : 0.363776E+00 0.909439E-01 + hartree potentials : 0.521183E-03 0.130296E-03 + ion-ion interaction : 0.122095E+01 0.305237E+00 + structure factors : 0.213466E-01 0.533664E-02 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.357170E-01 0.892925E-02 + queue fft : 0.120595E+00 0.301489E-01 + queue fft (serial) : 0.641837E-01 0.160459E-01 + queue fft (message passing): 0.443952E-01 0.110988E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:19 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -178.55752437 -1.3D+00 6.11472 1.37382 0.01286 0.06788 184.0 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99928040715776 47.99999999999999 7.1959284224476505E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.724 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.323 -0.163 0.000 > + a2=< 0.000 9.262 0.000 > + a3=< -0.689 0.239 9.548 > + reciprocal: b1=< 1.180 0.000 0.085 > + b2=< 0.021 0.678 -0.015 > + b3=< 0.000 0.000 0.658 > + lattice: a= 5.325 b= 9.262 c= 9.576 + alpha= 88.569 beta= 94.165 gamma= 91.753 + omega= 470.7 + + density cutoff= 21.000 fft= 12x 20x 24( 1085 waves 1085 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1085 waves 1085 per task) + ewald summation: cut radius= 1.70 and 8 + madelung= 1.55446359 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1793276344E+03 -0.26160E-03 0.17930E-01 + 20 -0.1793286266E+03 -0.59213E-04 0.18076E-03 + 30 -0.1793290656E+03 -0.21284E-04 0.17676E-03 + 40 -0.1793291537E+03 -0.33046E-05 0.14605E-04 + 50 -0.1793291673E+03 -0.47912E-06 0.24929E-05 + 60 -0.1793291692E+03 -0.67074E-07 0.28923E-06 + 70 -0.1793291695E+03 -0.14926E-07 0.39452E-07 + 80 -0.1793291695E+03 -0.30745E-08 0.14735E-07 + 90 -0.1793291695E+03 -0.62703E-09 0.20413E-08 + 100 -0.1793291695E+03 -0.24748E-09 0.38374E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1793291695E+03 ( -0.85395E+01/ion) + total orbital energy: 0.4027378284E+02 ( 0.83904E+00/electron) + hartree energy : 0.1041198599E+03 ( 0.21692E+01/electron) + exc-corr energy : -0.6209758132E+02 ( -0.12937E+01/electron) + ion-ion energy : -0.1336457572E+03 ( -0.63641E+01/ion) + + kinetic (planewave) : 0.2046064172E+03 ( 0.42626E+01/electron) + V_local (planewave) : -0.2993565795E+03 ( -0.62366E+01/electron) + V_nl (planewave) : 0.7044471407E+01 ( 0.14676E+00/electron) + V_Coul (planewave) : 0.2082397198E+03 ( 0.43383E+01/electron) + V_xc. (planewave) : -0.8026024598E+02 ( -0.16721E+01/electron) + Virial Coefficient : -0.8031646153E+00 + + orbital energies: + 0.1006215E+01 ( 27.381eV) + 0.9327199E+00 ( 25.381eV) + 0.9232841E+00 ( 25.124eV) + 0.9155058E+00 ( 24.912eV) + 0.8694651E+00 ( 23.660eV) + 0.8428990E+00 ( 22.937eV) + 0.8425761E+00 ( 22.928eV) + 0.7768429E+00 ( 21.139eV) + 0.7627964E+00 ( 20.757eV) + 0.7486864E+00 ( 20.373eV) + 0.7404856E+00 ( 20.150eV) + 0.7315720E+00 ( 19.907eV) + 0.7232200E+00 ( 19.680eV) + 0.6951782E+00 ( 18.917eV) + 0.6718807E+00 ( 18.283eV) + 0.6620380E+00 ( 18.015eV) + 0.6535296E+00 ( 17.784eV) + 0.6001115E+00 ( 16.330eV) + 0.5884329E+00 ( 16.012eV) + 0.5856724E+00 ( 15.937eV) + 0.5656180E+00 ( 15.391eV) + 0.5018301E+00 ( 13.656eV) + 0.5000337E+00 ( 13.607eV) + 0.4974667E+00 ( 13.537eV) + 0.4204321E+00 ( 11.441eV) + 0.4076761E+00 ( 11.094eV) + 0.3568147E+00 ( 9.709eV) + 0.3519396E+00 ( 9.577eV) + 0.3219233E+00 ( 8.760eV) + 0.2804559E+00 ( 7.632eV) + 0.2770494E+00 ( 7.539eV) + 0.2647005E+00 ( 7.203eV) + 0.2461020E+00 ( 6.697eV) + 0.2447958E+00 ( 6.661eV) + 0.2391644E+00 ( 6.508eV) + 0.1833343E+00 ( 4.989eV) + 0.1584085E+00 ( 4.311eV) + 0.1210615E+00 ( 3.294eV) + 0.9918608E-01 ( 2.699eV) + 0.5764160E-01 ( 1.569eV) + 0.2164837E-01 ( 0.589eV) + -0.3461858E-02 ( -0.094eV) + -0.1452470E-01 ( -0.395eV) + -0.4382802E-01 ( -1.193eV) + -0.1326149E+00 ( -3.609eV) + -0.2267486E+00 ( -6.170eV) + -0.3987110E+00 ( -10.850eV) + -0.4336136E+00 ( -11.799eV) + + Total PSPW energy : -0.1793291695E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0007, -0.0002, 0.0006 ) +spin down ( 0.0007, -0.0002, 0.0006 ) + total ( 0.0007, -0.0002, 0.0006 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0701, 0.0165, -0.0568 ) au +|mu| = 0.0917 au, 0.2331 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0701, 0.0165, -0.0568 ) au +|mu| = 0.0917 au, 0.2331 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.206526E+01 + main loop : 0.226825E+02 + epilogue : 0.291240E-01 + total : 0.247768E+02 + cputime/step: 0.108012E+00 ( 210 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.191518E+00 0.911992E-03 + dot products : 0.413353E+01 0.196835E-01 + geodesic : 0.500174E+01 0.238178E-01 + ffm_dgemm : 0.698188E+00 0.332470E-02 + fmf_dgemm : 0.297303E+01 0.141573E-01 + m_diagonalize : 0.101456E+00 0.483126E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.480313E+00 0.228721E-02 + local pseudopotentials : 0.403881E-03 0.192324E-05 + non-local pseudopotentials : 0.477830E+01 0.227538E-01 + hartree potentials : 0.272686E-01 0.129851E-03 + ion-ion interaction : 0.292038E+01 0.139066E-01 + structure factors : 0.162844E+00 0.775446E-03 + phase factors : 0.498295E-04 0.237283E-06 + masking and packing : 0.591012E+00 0.281434E-02 + queue fft : 0.629891E+01 0.299948E-01 + queue fft (serial) : 0.336653E+01 0.160311E-01 + queue fft (message passing): 0.233302E+01 0.111096E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:44 2011 <<< + Line search: + step= 1.00 grad=-7.1D-01 hess=-5.7D-02 energy= -179.329170 mode=negative + new step= 2.00 predicted energy= -180.215268 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984325054314 48.00000000000000 1.5674945685617558E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.334 -0.218 0.000 > + a2=< 0.000 9.297 0.000 > + a3=< -0.410 0.346 9.609 > + reciprocal: b1=< 1.178 0.000 0.050 > + b2=< 0.028 0.676 -0.023 > + b3=< 0.000 0.000 0.654 > + lattice: a= 5.338 b= 9.297 c= 9.624 + alpha= 87.942 beta= 92.524 gamma= 92.335 + omega= 476.5 + + density cutoff= 21.000 fft= 12x 20x 24( 1104 waves 1104 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1104 waves 1104 per task) + ewald summation: cut radius= 1.70 and 8 + madelung= 1.55251249 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1801084894E+03 -0.31776E-03 0.17680E-01 + 20 -0.1801098637E+03 -0.77004E-04 0.35813E-03 + 30 -0.1801102393E+03 -0.12712E-04 0.10764E-03 + 40 -0.1801102931E+03 -0.20463E-05 0.68656E-05 + 50 -0.1801103014E+03 -0.26995E-06 0.13163E-05 + 60 -0.1801103024E+03 -0.31297E-07 0.13593E-06 + 70 -0.1801103025E+03 -0.37748E-08 0.77775E-08 + 80 -0.1801103025E+03 -0.62994E-09 0.14104E-08 + 90 -0.1801103025E+03 -0.32570E-09 0.46722E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1801103025E+03 ( -0.85767E+01/ion) + total orbital energy: 0.3941252356E+02 ( 0.82109E+00/electron) + hartree energy : 0.1037453178E+03 ( 0.21614E+01/electron) + exc-corr energy : -0.6195002870E+02 ( -0.12906E+01/electron) + ion-ion energy : -0.1338983418E+03 ( -0.63761E+01/ion) + + kinetic (planewave) : 0.2037413985E+03 ( 0.42446E+01/electron) + V_local (planewave) : -0.2985197396E+03 ( -0.62192E+01/electron) + V_nl (planewave) : 0.6771091275E+01 ( 0.14106E+00/electron) + V_Coul (planewave) : 0.2074906355E+03 ( 0.43227E+01/electron) + V_xc. (planewave) : -0.8007086222E+02 ( -0.16681E+01/electron) + Virial Coefficient : -0.8065561352E+00 + + orbital energies: + 0.9944930E+00 ( 27.062eV) + 0.9260728E+00 ( 25.200eV) + 0.9151346E+00 ( 24.902eV) + 0.9092785E+00 ( 24.743eV) + 0.8623365E+00 ( 23.466eV) + 0.8383242E+00 ( 22.812eV) + 0.8363784E+00 ( 22.759eV) + 0.7613319E+00 ( 20.717eV) + 0.7499543E+00 ( 20.407eV) + 0.7434683E+00 ( 20.231eV) + 0.7353523E+00 ( 20.010eV) + 0.7217395E+00 ( 19.640eV) + 0.7035593E+00 ( 19.145eV) + 0.6840508E+00 ( 18.614eV) + 0.6548288E+00 ( 17.819eV) + 0.6444848E+00 ( 17.537eV) + 0.6377051E+00 ( 17.353eV) + 0.5878549E+00 ( 15.996eV) + 0.5803997E+00 ( 15.794eV) + 0.5747714E+00 ( 15.640eV) + 0.5543672E+00 ( 15.085eV) + 0.4965091E+00 ( 13.511eV) + 0.4899526E+00 ( 13.332eV) + 0.4827315E+00 ( 13.136eV) + 0.4110137E+00 ( 11.184eV) + 0.4044154E+00 ( 11.005eV) + 0.3542065E+00 ( 9.639eV) + 0.3454448E+00 ( 9.400eV) + 0.3085361E+00 ( 8.396eV) + 0.2782436E+00 ( 7.571eV) + 0.2725551E+00 ( 7.417eV) + 0.2505852E+00 ( 6.819eV) + 0.2371616E+00 ( 6.454eV) + 0.2362815E+00 ( 6.430eV) + 0.2297743E+00 ( 6.253eV) + 0.1762609E+00 ( 4.796eV) + 0.1517366E+00 ( 4.129eV) + 0.1190354E+00 ( 3.239eV) + 0.9516061E-01 ( 2.589eV) + 0.4341807E-01 ( 1.181eV) + 0.7489101E-02 ( 0.204eV) + -0.1488021E-01 ( -0.405eV) + -0.2355221E-01 ( -0.641eV) + -0.4332049E-01 ( -1.179eV) + -0.1447237E+00 ( -3.938eV) + -0.2319004E+00 ( -6.310eV) + -0.4044773E+00 ( -11.006eV) + -0.4372818E+00 ( -11.899eV) + + Total PSPW energy : -0.1801103025E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0007, -0.0001, 0.0008 ) +spin down ( 0.0007, -0.0001, 0.0008 ) + total ( 0.0007, -0.0001, 0.0008 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0706, 0.0087, -0.0776 ) au +|mu| = 0.1053 au, 0.2675 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0706, 0.0087, -0.0776 ) au +|mu| = 0.1053 au, 0.2675 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.206748E+01 + main loop : 0.204739E+02 + epilogue : 0.284960E-01 + total : 0.225699E+02 + cputime/step: 0.108328E+00 ( 189 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.170824E+00 0.903830E-03 + dot products : 0.381586E+01 0.201897E-01 + geodesic : 0.450989E+01 0.238618E-01 + ffm_dgemm : 0.627195E+00 0.331849E-02 + fmf_dgemm : 0.265275E+01 0.140357E-01 + m_diagonalize : 0.913081E-01 0.483112E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.431873E+00 0.228504E-02 + local pseudopotentials : 0.411987E-03 0.217983E-05 + non-local pseudopotentials : 0.441741E+01 0.233725E-01 + hartree potentials : 0.247343E-01 0.130869E-03 + ion-ion interaction : 0.262614E+01 0.138949E-01 + structure factors : 0.150001E+00 0.793656E-03 + phase factors : 0.531673E-04 0.281309E-06 + masking and packing : 0.531594E+00 0.281267E-02 + queue fft : 0.560407E+01 0.296512E-01 + queue fft (serial) : 0.303337E+01 0.160496E-01 + queue fft (message passing): 0.203258E+01 0.107544E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:07 2011 <<< + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.18888486 4.71988755 2.79560854 + 2 Si 14.0000 3.73471247 4.70538691 6.81360516 + 3 Si 14.0000 1.19218358 7.81839651 2.79704992 + 4 Si 14.0000 3.73141374 1.60687796 6.81216378 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25740577 7.98432206 9.60863715 + 7 Mg 12.0000 2.66619156 1.44095241 0.00057655 + 8 O 8.0000 1.01371261 7.75496702 1.13004353 + 9 O 8.0000 3.90988472 1.67030744 8.47917017 + 10 O 8.0000 3.67141860 6.09228867 1.08199746 + 11 O 8.0000 1.25217873 3.33298579 8.52721624 + 12 O 8.0000 1.00784552 4.65735592 1.13004353 + 13 O 8.0000 3.91575180 4.76791855 8.47917017 + 14 O 8.0000 -0.03662019 8.75032533 3.34496729 + 15 O 8.0000 4.96021751 0.67494913 6.26424641 + 16 O 8.0000 2.63130299 8.47645446 3.35745927 + 17 O 8.0000 2.29229434 0.94882001 6.25175444 + 18 O 8.0000 1.15267465 6.29578702 3.34785005 + 19 O 8.0000 3.77092268 3.12948744 6.26136365 + 20 H 1.0000 3.75168586 6.13361473 1.95067038 + 21 H 1.0000 1.17191146 3.29165973 7.65854332 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.334 -0.218 0.000 > + a2=< 0.000 9.297 0.000 > + a3=< -0.410 0.346 9.609 > + a= 5.338 b= 9.297 c= 9.624 + alpha= 87.942 beta= 92.524 gamma= 92.335 + omega= 476.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.178 0.000 0.050 > + b2=< 0.028 0.676 -0.023 > + b3=< 0.000 0.000 0.654 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:07 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.334 -0.218 0.000 > + a2=< 0.000 9.297 0.000 > + a3=< -0.410 0.346 9.609 > + reciprocal: b1=< 1.178 0.000 0.050 > + b2=< 0.028 0.676 -0.023 > + b3=< 0.000 0.000 0.654 > + lattice: a= 5.338 b= 9.297 c= 9.624 + alpha= 87.942 beta= 92.524 gamma= 92.335 + omega= 476.5 + + density cutoff= 21.000 fft= 12x 20x 24( 1104 waves 1104 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1104 waves 1104 per task) + ewald summation: cut radius= 1.70 and 8 + madelung= 1.55251249 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1801103025E+03 -0.23255E-09 0.26975E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1801103025E+03 ( -0.85767E+01/ion) + total orbital energy: 0.3941252255E+02 ( 0.82109E+00/electron) + hartree energy : 0.1037453167E+03 ( 0.21614E+01/electron) + exc-corr energy : -0.6195002858E+02 ( -0.12906E+01/electron) + ion-ion energy : -0.1338983418E+03 ( -0.63761E+01/ion) + + kinetic (planewave) : 0.2037413973E+03 ( 0.42446E+01/electron) + V_local (planewave) : -0.2985197379E+03 ( -0.62192E+01/electron) + V_nl (planewave) : 0.6771091849E+01 ( 0.14106E+00/electron) + V_Coul (planewave) : 0.2074906334E+03 ( 0.43227E+01/electron) + V_xc. (planewave) : -0.8007086205E+02 ( -0.16681E+01/electron) + Virial Coefficient : -0.8065561389E+00 + + orbital energies: + 0.9944930E+00 ( 27.062eV) + 0.9260728E+00 ( 25.200eV) + 0.9151346E+00 ( 24.902eV) + 0.9092784E+00 ( 24.743eV) + 0.8623365E+00 ( 23.466eV) + 0.8383242E+00 ( 22.812eV) + 0.8363784E+00 ( 22.759eV) + 0.7613319E+00 ( 20.717eV) + 0.7499543E+00 ( 20.407eV) + 0.7434682E+00 ( 20.231eV) + 0.7353523E+00 ( 20.010eV) + 0.7217395E+00 ( 19.640eV) + 0.7035593E+00 ( 19.145eV) + 0.6840508E+00 ( 18.614eV) + 0.6548288E+00 ( 17.819eV) + 0.6444848E+00 ( 17.537eV) + 0.6377051E+00 ( 17.353eV) + 0.5878549E+00 ( 15.996eV) + 0.5803997E+00 ( 15.794eV) + 0.5747714E+00 ( 15.640eV) + 0.5543672E+00 ( 15.085eV) + 0.4965091E+00 ( 13.511eV) + 0.4899526E+00 ( 13.332eV) + 0.4827315E+00 ( 13.136eV) + 0.4110137E+00 ( 11.184eV) + 0.4044154E+00 ( 11.005eV) + 0.3542065E+00 ( 9.639eV) + 0.3454448E+00 ( 9.400eV) + 0.3085360E+00 ( 8.396eV) + 0.2782436E+00 ( 7.571eV) + 0.2725551E+00 ( 7.417eV) + 0.2505852E+00 ( 6.819eV) + 0.2371615E+00 ( 6.454eV) + 0.2362814E+00 ( 6.430eV) + 0.2297743E+00 ( 6.253eV) + 0.1762608E+00 ( 4.796eV) + 0.1517366E+00 ( 4.129eV) + 0.1190354E+00 ( 3.239eV) + 0.9516061E-01 ( 2.589eV) + 0.4341805E-01 ( 1.181eV) + 0.7489085E-02 ( 0.204eV) + -0.1488022E-01 ( -0.405eV) + -0.2355222E-01 ( -0.641eV) + -0.4332049E-01 ( -1.179eV) + -0.1447237E+00 ( -3.938eV) + -0.2319004E+00 ( -6.310eV) + -0.4044773E+00 ( -11.006eV) + -0.4372818E+00 ( -11.899eV) + + Total PSPW energy : -0.1801103025E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0007, -0.0001, 0.0008 ) +spin down ( 0.0007, -0.0001, 0.0008 ) + total ( 0.0007, -0.0001, 0.0008 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0706, 0.0087, -0.0776 ) au +|mu| = 0.1053 au, 0.2675 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0706, 0.0087, -0.0776 ) au +|mu| = 0.1053 au, 0.2675 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -5.32842 0.29588 -0.26127 ) + ( 0.68440 -4.32116 -0.41282 ) + ( -0.84932 -0.26355 -4.92391 ) + =================================================== + |S| = 0.85378E+01 + pressure = -.486E+01 au + = -.143E+04 Mbar + = -.143E+06 GPa + = -.141E+10 atm + + + dE/da = -5.35188 + dE/db = -4.32116 + dE/dc = -4.91995 + dE/dalpha = 2.45251 + dE/dbeta = 4.53642 + dE/dgamma = -2.64630 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.215996E+00 + main loop : 0.405439E+01 + epilogue : 0.284719E-01 + total : 0.429886E+01 + cputime/step: 0.101360E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.240822E-01 0.602055E-02 + dot products : 0.214664E+00 0.536660E-01 + geodesic : 0.289202E-01 0.723004E-02 + ffm_dgemm : 0.842524E-02 0.210631E-02 + fmf_dgemm : 0.257170E-01 0.642926E-02 + m_diagonalize : 0.237799E-02 0.594497E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.914502E-02 0.228626E-02 + local pseudopotentials : 0.336790E-02 0.841975E-03 + non-local pseudopotentials : 0.363957E+00 0.909894E-01 + hartree potentials : 0.531435E-03 0.132859E-03 + ion-ion interaction : 0.121952E+01 0.304880E+00 + structure factors : 0.219610E-01 0.549024E-02 + phase factors : 0.572205E-04 0.143051E-04 + masking and packing : 0.353150E-01 0.882876E-02 + queue fft : 0.118229E+00 0.295573E-01 + queue fft (serial) : 0.641623E-01 0.160406E-01 + queue fft (message passing): 0.425098E-01 0.106274E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -180.11030250 -1.6D+00 5.35188 1.23428 0.01660 0.09628 235.6 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99950917199654 48.00000000000001 4.9082800346411659E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.345 -0.273 0.000 > + a2=< 0.000 9.339 0.000 > + a3=< -0.157 0.442 9.680 > + reciprocal: b1=< 1.175 0.000 0.019 > + b2=< 0.034 0.673 -0.030 > + b3=< 0.000 0.000 0.649 > + lattice: a= 5.352 b= 9.339 c= 9.691 + alpha= 87.386 beta= 91.062 gamma= 92.925 + omega= 483.2 + + density cutoff= 21.000 fft= 12x 20x 24( 1122 waves 1122 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1122 waves 1122 per task) + ewald summation: cut radius= 1.70 and 8 + madelung= 1.55008093 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1809518221E+03 -0.26771E-03 0.15646E-01 + 20 -0.1809530049E+03 -0.59024E-04 0.34054E-03 + 30 -0.1809532796E+03 -0.10095E-04 0.71710E-04 + 40 -0.1809533189E+03 -0.12687E-05 0.54756E-05 + 50 -0.1809533238E+03 -0.15073E-06 0.63875E-06 + 60 -0.1809533244E+03 -0.16948E-07 0.75174E-07 + 70 -0.1809533245E+03 -0.19928E-08 0.56048E-08 + 80 -0.1809533245E+03 -0.66690E-09 0.19822E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1809533245E+03 ( -0.86168E+01/ion) + total orbital energy: 0.3840168566E+02 ( 0.80004E+00/electron) + hartree energy : 0.1034269739E+03 ( 0.21547E+01/electron) + exc-corr energy : -0.6177485416E+02 ( -0.12870E+01/electron) + ion-ion energy : -0.1339989170E+03 ( -0.63809E+01/ion) + + kinetic (planewave) : 0.2026535351E+03 ( 0.42219E+01/electron) + V_local (planewave) : -0.2977815937E+03 ( -0.62038E+01/electron) + V_nl (planewave) : 0.6521531423E+01 ( 0.13587E+00/electron) + V_Coul (planewave) : 0.2068539478E+03 ( 0.43095E+01/electron) + V_xc. (planewave) : -0.7984573491E+02 ( -0.16635E+01/electron) + Virial Coefficient : -0.8105057203E+00 + + orbital energies: + 0.9816239E+00 ( 26.712eV) + 0.9170448E+00 ( 24.954eV) + 0.9050723E+00 ( 24.628eV) + 0.8999844E+00 ( 24.490eV) + 0.8537643E+00 ( 23.232eV) + 0.8332306E+00 ( 22.674eV) + 0.8268808E+00 ( 22.501eV) + 0.7432878E+00 ( 20.226eV) + 0.7377625E+00 ( 20.076eV) + 0.7352324E+00 ( 20.007eV) + 0.7284606E+00 ( 19.823eV) + 0.7094598E+00 ( 19.306eV) + 0.6846402E+00 ( 18.630eV) + 0.6691636E+00 ( 18.209eV) + 0.6390426E+00 ( 17.389eV) + 0.6312596E+00 ( 17.178eV) + 0.6147157E+00 ( 16.727eV) + 0.5748377E+00 ( 15.642eV) + 0.5747426E+00 ( 15.640eV) + 0.5591045E+00 ( 15.214eV) + 0.5421363E+00 ( 14.752eV) + 0.4919378E+00 ( 13.386eV) + 0.4775301E+00 ( 12.994eV) + 0.4660961E+00 ( 12.683eV) + 0.4011682E+00 ( 10.916eV) + 0.4002714E+00 ( 10.892eV) + 0.3494208E+00 ( 9.508eV) + 0.3383649E+00 ( 9.207eV) + 0.2943796E+00 ( 8.011eV) + 0.2739863E+00 ( 7.456eV) + 0.2657216E+00 ( 7.231eV) + 0.2357075E+00 ( 6.414eV) + 0.2270766E+00 ( 6.179eV) + 0.2259957E+00 ( 6.150eV) + 0.2183958E+00 ( 5.943eV) + 0.1687306E+00 ( 4.591eV) + 0.1424253E+00 ( 3.876eV) + 0.1142594E+00 ( 3.109eV) + 0.8909573E-01 ( 2.424eV) + 0.2673783E-01 ( 0.728eV) + -0.7225932E-02 ( -0.197eV) + -0.2829335E-01 ( -0.770eV) + -0.3411612E-01 ( -0.928eV) + -0.4567359E-01 ( -1.243eV) + -0.1589759E+00 ( -4.326eV) + -0.2393755E+00 ( -6.514eV) + -0.4117209E+00 ( -11.204eV) + -0.4425243E+00 ( -12.042eV) + + Total PSPW energy : -0.1809533245E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0007, 0.0000, 0.0009 ) +spin down ( 0.0007, 0.0000, 0.0009 ) + total ( 0.0007, 0.0000, 0.0009 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0689, 0.0031, -0.0898 ) au +|mu| = 0.1132 au, 0.2878 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0689, 0.0031, -0.0898 ) au +|mu| = 0.1132 au, 0.2878 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.206421E+01 + main loop : 0.191027E+02 + epilogue : 0.290511E-01 + total : 0.211960E+02 + cputime/step: 0.111062E+00 ( 172 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.156622E+00 0.910594E-03 + dot products : 0.356178E+01 0.207080E-01 + geodesic : 0.422362E+01 0.245559E-01 + ffm_dgemm : 0.592586E+00 0.344526E-02 + fmf_dgemm : 0.259635E+01 0.150950E-01 + m_diagonalize : 0.832503E-01 0.484013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.393022E+00 0.228501E-02 + local pseudopotentials : 0.432014E-03 0.251171E-05 + non-local pseudopotentials : 0.424048E+01 0.246540E-01 + hartree potentials : 0.226882E-01 0.131908E-03 + ion-ion interaction : 0.233410E+01 0.135704E-01 + structure factors : 0.138970E+00 0.807963E-03 + phase factors : 0.691414E-04 0.401985E-06 + masking and packing : 0.500429E+00 0.290947E-02 + queue fft : 0.521636E+01 0.303277E-01 + queue fft (serial) : 0.276877E+01 0.160975E-01 + queue fft (message passing): 0.193252E+01 0.112356E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:32 2011 <<< + Line search: + step= 1.00 grad=-7.5D-01 hess=-8.9D-02 energy= -180.953324 mode=negative + new step= 2.00 predicted energy= -181.973926 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99932494466724 48.00000000000000 6.7505533275635798E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.356 -0.329 0.000 > + a2=< 0.000 9.382 0.000 > + a3=< 0.101 0.540 9.743 > + reciprocal: b1=< 1.173 0.000 -0.012 > + b2=< 0.041 0.670 -0.038 > + b3=< 0.000 0.000 0.645 > + lattice: a= 5.366 b= 9.382 c= 9.758 + alpha= 86.830 beta= 89.600 gamma= 93.514 + omega= 489.6 + + density cutoff= 21.000 fft= 12x 20x 24( 1136 waves 1136 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1136 waves 1136 per task) + ewald summation: cut radius= 1.71 and 8 + madelung= 1.54806414 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1817954320E+03 -0.31630E-03 0.15692E-01 + 20 -0.1817968228E+03 -0.65644E-04 0.39896E-03 + 30 -0.1817971149E+03 -0.10067E-04 0.70744E-04 + 40 -0.1817971530E+03 -0.11970E-05 0.55718E-05 + 50 -0.1817971578E+03 -0.14901E-06 0.57985E-06 + 60 -0.1817971584E+03 -0.22982E-07 0.84851E-07 + 70 -0.1817971585E+03 -0.28528E-08 0.85965E-08 + 80 -0.1817971585E+03 -0.91767E-09 0.36963E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1817971585E+03 ( -0.86570E+01/ion) + total orbital energy: 0.3743600629E+02 ( 0.77992E+00/electron) + hartree energy : 0.1030612109E+03 ( 0.21471E+01/electron) + exc-corr energy : -0.6161678681E+02 ( -0.12837E+01/electron) + ion-ion energy : -0.1341979093E+03 ( -0.63904E+01/ion) + + kinetic (planewave) : 0.2016929908E+03 ( 0.42019E+01/electron) + V_local (planewave) : -0.2969994608E+03 ( -0.61875E+01/electron) + V_nl (planewave) : 0.6262796759E+01 ( 0.13047E+00/electron) + V_Coul (planewave) : 0.2061224219E+03 ( 0.42942E+01/electron) + V_xc. (planewave) : -0.7964274231E+02 ( -0.16592E+01/electron) + Virial Coefficient : -0.8143911390E+00 + + orbital energies: + 0.9710997E+00 ( 26.425eV) + 0.9080207E+00 ( 24.709eV) + 0.8941528E+00 ( 24.331eV) + 0.8925576E+00 ( 24.288eV) + 0.8466637E+00 ( 23.039eV) + 0.8263393E+00 ( 22.486eV) + 0.8190706E+00 ( 22.288eV) + 0.7314566E+00 ( 19.904eV) + 0.7257082E+00 ( 19.748eV) + 0.7246456E+00 ( 19.719eV) + 0.7232469E+00 ( 19.681eV) + 0.6971333E+00 ( 18.970eV) + 0.6645418E+00 ( 18.083eV) + 0.6519108E+00 ( 17.740eV) + 0.6278104E+00 ( 17.084eV) + 0.6161414E+00 ( 16.766eV) + 0.5936442E+00 ( 16.154eV) + 0.5702406E+00 ( 15.517eV) + 0.5626905E+00 ( 15.312eV) + 0.5428883E+00 ( 14.773eV) + 0.5302836E+00 ( 14.430eV) + 0.4873789E+00 ( 13.262eV) + 0.4653821E+00 ( 12.664eV) + 0.4501211E+00 ( 12.249eV) + 0.3970275E+00 ( 10.804eV) + 0.3908029E+00 ( 10.634eV) + 0.3451385E+00 ( 9.392eV) + 0.3326084E+00 ( 9.051eV) + 0.2811472E+00 ( 7.650eV) + 0.2703732E+00 ( 7.357eV) + 0.2601341E+00 ( 7.079eV) + 0.2221712E+00 ( 6.046eV) + 0.2179251E+00 ( 5.930eV) + 0.2161106E+00 ( 5.881eV) + 0.2073341E+00 ( 5.642eV) + 0.1602083E+00 ( 4.360eV) + 0.1331726E+00 ( 3.624eV) + 0.1102499E+00 ( 3.000eV) + 0.8308654E-01 ( 2.261eV) + 0.1020314E-01 ( 0.278eV) + -0.1957825E-01 ( -0.533eV) + -0.4077711E-01 ( -1.110eV) + -0.4601088E-01 ( -1.252eV) + -0.4986665E-01 ( -1.357eV) + -0.1722691E+00 ( -4.688eV) + -0.2462217E+00 ( -6.700eV) + -0.4194581E+00 ( -11.414eV) + -0.4486371E+00 ( -12.208eV) + + Total PSPW energy : -0.1817971585E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0006, 0.0001, 0.0014 ) +spin down ( 0.0006, 0.0001, 0.0014 ) + total ( 0.0006, 0.0001, 0.0014 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0582, -0.0098, -0.1317 ) au +|mu| = 0.1443 au, 0.3667 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0582, -0.0098, -0.1317 ) au +|mu| = 0.1443 au, 0.3667 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.206472E+01 + main loop : 0.186238E+02 + epilogue : 0.286691E-01 + total : 0.207171E+02 + cputime/step: 0.108911E+00 ( 171 evalulations, 75 linesearches) + + +Time spent doing total step + FFTs : 0.155321E+00 0.908308E-03 + dot products : 0.351435E+01 0.205517E-01 + geodesic : 0.419574E+01 0.245365E-01 + ffm_dgemm : 0.598916E+00 0.350243E-02 + fmf_dgemm : 0.252459E+01 0.147637E-01 + m_diagonalize : 0.835764E-01 0.488751E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.390567E+00 0.228402E-02 + local pseudopotentials : 0.439167E-03 0.256823E-05 + non-local pseudopotentials : 0.398402E+01 0.232984E-01 + hartree potentials : 0.216262E-01 0.126469E-03 + ion-ion interaction : 0.233604E+01 0.136611E-01 + structure factors : 0.132881E+00 0.777083E-03 + phase factors : 0.619888E-04 0.362508E-06 + masking and packing : 0.498204E+00 0.291347E-02 + queue fft : 0.510583E+01 0.298587E-01 + queue fft (serial) : 0.275793E+01 0.161282E-01 + queue fft (message passing): 0.185735E+01 0.108617E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:53 2011 <<< + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34321457 4.79136396 2.83449281 + 2 Si 14.0000 4.11438956 4.80082913 6.90837595 + 3 Si 14.0000 1.34660421 7.91790605 2.83595424 + 4 Si 14.0000 4.11099993 1.67428703 6.90691452 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.78011769 8.19286252 9.74228418 + 7 Mg 12.0000 2.67748644 1.39933057 0.00058457 + 8 O 8.0000 1.07834831 7.82590003 1.14576137 + 9 O 8.0000 4.37925582 1.76629306 8.59710739 + 10 O 8.0000 3.74471652 6.09273055 1.09704702 + 11 O 8.0000 1.71288762 3.49946254 8.64582173 + 12 O 8.0000 1.07245644 4.70034398 1.14576137 + 13 O 8.0000 4.38514769 4.89184911 8.59710739 + 14 O 8.0000 0.14187199 8.89389032 3.39149261 + 15 O 8.0000 5.31573214 0.69830277 6.35137614 + 16 O 8.0000 2.82173374 8.56305159 3.40415834 + 17 O 8.0000 2.63587039 1.02914150 6.33871041 + 18 O 8.0000 1.33634530 6.39277339 3.39441547 + 19 O 8.0000 4.12125883 3.19941970 6.34845328 + 20 H 1.0000 3.87171669 6.14928391 1.97780236 + 21 H 1.0000 1.58588745 3.44290917 7.76506640 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.356 -0.329 0.000 > + a2=< 0.000 9.382 0.000 > + a3=< 0.101 0.540 9.743 > + a= 5.366 b= 9.382 c= 9.758 + alpha= 86.830 beta= 89.600 gamma= 93.514 + omega= 489.6 + + reciprocal lattice vectors in a.u. + + b1=< 1.173 0.000 -0.012 > + b2=< 0.041 0.670 -0.038 > + b3=< 0.000 0.000 0.645 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:53 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.356 -0.329 0.000 > + a2=< 0.000 9.382 0.000 > + a3=< 0.101 0.540 9.743 > + reciprocal: b1=< 1.173 0.000 -0.012 > + b2=< 0.041 0.670 -0.038 > + b3=< 0.000 0.000 0.645 > + lattice: a= 5.366 b= 9.382 c= 9.758 + alpha= 86.830 beta= 89.600 gamma= 93.514 + omega= 489.6 + + density cutoff= 21.000 fft= 12x 20x 24( 1136 waves 1136 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1136 waves 1136 per task) + ewald summation: cut radius= 1.71 and 8 + madelung= 1.54806414 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1817971585E+03 -0.48601E-09 0.70378E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1817971585E+03 ( -0.86570E+01/ion) + total orbital energy: 0.3743600630E+02 ( 0.77992E+00/electron) + hartree energy : 0.1030612110E+03 ( 0.21471E+01/electron) + exc-corr energy : -0.6161678691E+02 ( -0.12837E+01/electron) + ion-ion energy : -0.1341979093E+03 ( -0.63904E+01/ion) + + kinetic (planewave) : 0.2016929912E+03 ( 0.42019E+01/electron) + V_local (planewave) : -0.2969994606E+03 ( -0.61875E+01/electron) + V_nl (planewave) : 0.6262796199E+01 ( 0.13047E+00/electron) + V_Coul (planewave) : 0.2061224220E+03 ( 0.42942E+01/electron) + V_xc. (planewave) : -0.7964274245E+02 ( -0.16592E+01/electron) + Virial Coefficient : -0.8143911393E+00 + + orbital energies: + 0.9710997E+00 ( 26.425eV) + 0.9080207E+00 ( 24.709eV) + 0.8941528E+00 ( 24.331eV) + 0.8925577E+00 ( 24.288eV) + 0.8466638E+00 ( 23.039eV) + 0.8263393E+00 ( 22.486eV) + 0.8190706E+00 ( 22.288eV) + 0.7314565E+00 ( 19.904eV) + 0.7257082E+00 ( 19.748eV) + 0.7246456E+00 ( 19.719eV) + 0.7232469E+00 ( 19.681eV) + 0.6971333E+00 ( 18.970eV) + 0.6645418E+00 ( 18.083eV) + 0.6519109E+00 ( 17.740eV) + 0.6278104E+00 ( 17.084eV) + 0.6161414E+00 ( 16.766eV) + 0.5936442E+00 ( 16.154eV) + 0.5702406E+00 ( 15.517eV) + 0.5626905E+00 ( 15.312eV) + 0.5428883E+00 ( 14.773eV) + 0.5302836E+00 ( 14.430eV) + 0.4873789E+00 ( 13.262eV) + 0.4653820E+00 ( 12.664eV) + 0.4501211E+00 ( 12.249eV) + 0.3970276E+00 ( 10.804eV) + 0.3908029E+00 ( 10.634eV) + 0.3451385E+00 ( 9.392eV) + 0.3326084E+00 ( 9.051eV) + 0.2811472E+00 ( 7.650eV) + 0.2703732E+00 ( 7.357eV) + 0.2601340E+00 ( 7.079eV) + 0.2221712E+00 ( 6.046eV) + 0.2179251E+00 ( 5.930eV) + 0.2161106E+00 ( 5.881eV) + 0.2073341E+00 ( 5.642eV) + 0.1602083E+00 ( 4.360eV) + 0.1331726E+00 ( 3.624eV) + 0.1102499E+00 ( 3.000eV) + 0.8308652E-01 ( 2.261eV) + 0.1020313E-01 ( 0.278eV) + -0.1957824E-01 ( -0.533eV) + -0.4077712E-01 ( -1.110eV) + -0.4601088E-01 ( -1.252eV) + -0.4986662E-01 ( -1.357eV) + -0.1722692E+00 ( -4.688eV) + -0.2462218E+00 ( -6.700eV) + -0.4194581E+00 ( -11.414eV) + -0.4486371E+00 ( -12.208eV) + + Total PSPW energy : -0.1817971585E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0006, 0.0001, 0.0014 ) +spin down ( 0.0006, 0.0001, 0.0014 ) + total ( 0.0006, 0.0001, 0.0014 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0582, -0.0098, -0.1317 ) au +|mu| = 0.1443 au, 0.3667 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0582, -0.0098, -0.1317 ) au +|mu| = 0.1443 au, 0.3667 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -5.18378 0.26131 -0.37932 ) + ( 0.74663 -4.14067 -0.46732 ) + ( -0.60430 -0.24610 -4.52765 ) + =================================================== + |S| = 0.81197E+01 + pressure = -.462E+01 au + = -.136E+04 Mbar + = -.136E+06 GPa + = -.134E+10 atm + + + dE/da = -5.21979 + dE/db = -4.14067 + dE/dc = -4.55026 + dE/dalpha = 2.30889 + dE/dbeta = 3.24794 + dE/dgamma = -2.47552 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.215578E+00 + main loop : 0.404746E+01 + epilogue : 0.287349E-01 + total : 0.429177E+01 + cputime/step: 0.101186E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.242963E-01 0.607407E-02 + dot products : 0.215630E+00 0.539075E-01 + geodesic : 0.284610E-01 0.711524E-02 + ffm_dgemm : 0.858998E-02 0.214750E-02 + fmf_dgemm : 0.258360E-01 0.645900E-02 + m_diagonalize : 0.230885E-02 0.577211E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.914073E-02 0.228518E-02 + local pseudopotentials : 0.391889E-02 0.979722E-03 + non-local pseudopotentials : 0.360181E+00 0.900453E-01 + hartree potentials : 0.485420E-03 0.121355E-03 + ion-ion interaction : 0.121947E+01 0.304868E+00 + structure factors : 0.223777E-01 0.559443E-02 + phase factors : 0.591278E-04 0.147820E-04 + masking and packing : 0.359423E-01 0.898558E-02 + queue fft : 0.116121E+00 0.290303E-01 + queue fft (serial) : 0.643370E-01 0.160843E-01 + queue fft (message passing): 0.408146E-01 0.102037E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:57 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -181.79715848 -1.7D+00 5.21979 1.12356 0.02060 0.13416 281.9 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973010451263 48.00000000000001 2.6989548737077484E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.368 -0.384 0.000 > + a2=< 0.000 9.434 0.000 > + a3=< 0.315 0.638 9.837 > + reciprocal: b1=< 1.171 0.000 -0.037 > + b2=< 0.048 0.666 -0.045 > + b3=< 0.000 0.000 0.639 > + lattice: a= 5.382 b= 9.434 c= 9.862 + alpha= 86.289 beta= 88.441 gamma= 94.089 + omega= 498.1 + + density cutoff= 21.000 fft= 12x 20x 24( 1153 waves 1153 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1153 waves 1153 per task) + ewald summation: cut radius= 1.71 and 8 + madelung= 1.54449449 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1828111135E+03 -0.28244E-03 0.13757E-01 + 20 -0.1828124772E+03 -0.60518E-04 0.48008E-03 + 30 -0.1828127363E+03 -0.10236E-04 0.57130E-04 + 40 -0.1828127794E+03 -0.17060E-05 0.63828E-05 + 50 -0.1828127862E+03 -0.21318E-06 0.97083E-06 + 60 -0.1828127870E+03 -0.27433E-07 0.96482E-07 + 70 -0.1828127872E+03 -0.40561E-08 0.11678E-07 + 80 -0.1828127872E+03 -0.59188E-09 0.13862E-08 + 90 -0.1828127872E+03 -0.20127E-09 0.46845E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:13:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1828127872E+03 ( -0.87054E+01/ion) + total orbital energy: 0.3616652301E+02 ( 0.75347E+00/electron) + hartree energy : 0.1028401063E+03 ( 0.21425E+01/electron) + exc-corr energy : -0.6140579871E+02 ( -0.12793E+01/electron) + ion-ion energy : -0.1341047177E+03 ( -0.63859E+01/ion) + + kinetic (planewave) : 0.2003737782E+03 ( 0.41745E+01/electron) + V_local (planewave) : -0.2965049489E+03 ( -0.61772E+01/electron) + V_nl (planewave) : 0.5988793648E+01 ( 0.12477E+00/electron) + V_Coul (planewave) : 0.2056802127E+03 ( 0.42850E+01/electron) + V_xc. (planewave) : -0.7937131251E+02 ( -0.16536E+01/electron) + Virial Coefficient : -0.8195047109E+00 + + orbital energies: + 0.9553781E+00 ( 25.997eV) + 0.8959364E+00 ( 24.380eV) + 0.8794092E+00 ( 23.930eV) + 0.8775886E+00 ( 23.881eV) + 0.8370259E+00 ( 22.777eV) + 0.8175162E+00 ( 22.246eV) + 0.8060062E+00 ( 21.933eV) + 0.7200816E+00 ( 19.595eV) + 0.7129568E+00 ( 19.401eV) + 0.7114543E+00 ( 19.360eV) + 0.7051719E+00 ( 19.189eV) + 0.6800569E+00 ( 18.505eV) + 0.6446798E+00 ( 17.543eV) + 0.6334429E+00 ( 17.237eV) + 0.6147248E+00 ( 16.728eV) + 0.5943706E+00 ( 16.174eV) + 0.5685100E+00 ( 15.470eV) + 0.5622441E+00 ( 15.300eV) + 0.5483348E+00 ( 14.921eV) + 0.5250915E+00 ( 14.289eV) + 0.5168905E+00 ( 14.065eV) + 0.4815749E+00 ( 13.104eV) + 0.4504142E+00 ( 12.256eV) + 0.4317712E+00 ( 11.749eV) + 0.3911535E+00 ( 10.644eV) + 0.3781485E+00 ( 10.290eV) + 0.3363403E+00 ( 9.152eV) + 0.3225342E+00 ( 8.777eV) + 0.2672231E+00 ( 7.272eV) + 0.2628771E+00 ( 7.153eV) + 0.2488013E+00 ( 6.770eV) + 0.2088432E+00 ( 5.683eV) + 0.2045995E+00 ( 5.567eV) + 0.2027420E+00 ( 5.517eV) + 0.1949244E+00 ( 5.304eV) + 0.1514190E+00 ( 4.120eV) + 0.1192938E+00 ( 3.246eV) + 0.1018780E+00 ( 2.772eV) + 0.7331620E-01 ( 1.995eV) + -0.9828405E-02 ( -0.267eV) + -0.3052421E-01 ( -0.831eV) + -0.5427708E-01 ( -1.477eV) + -0.5989797E-01 ( -1.630eV) + -0.6341784E-01 ( -1.726eV) + -0.1899022E+00 ( -5.168eV) + -0.2568482E+00 ( -6.989eV) + -0.4297600E+00 ( -11.694eV) + -0.4570078E+00 ( -12.436eV) + + Total PSPW energy : -0.1828127872E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, 0.0003, 0.0016 ) +spin down ( 0.0005, 0.0003, 0.0016 ) + total ( 0.0005, 0.0003, 0.0016 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0518, -0.0290, -0.1572 ) au +|mu| = 0.1680 au, 0.4270 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0518, -0.0290, -0.1572 ) au +|mu| = 0.1680 au, 0.4270 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.206656E+01 + main loop : 0.208249E+02 + epilogue : 0.291221E-01 + total : 0.229206E+02 + cputime/step: 0.109605E+00 ( 190 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.171967E+00 0.905090E-03 + dot products : 0.389092E+01 0.204785E-01 + geodesic : 0.459660E+01 0.241926E-01 + ffm_dgemm : 0.655165E+00 0.344824E-02 + fmf_dgemm : 0.277626E+01 0.146119E-01 + m_diagonalize : 0.891466E-01 0.469193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.434009E+00 0.228426E-02 + local pseudopotentials : 0.420094E-03 0.221102E-05 + non-local pseudopotentials : 0.455833E+01 0.239912E-01 + hartree potentials : 0.246820E-01 0.129905E-03 + ion-ion interaction : 0.262520E+01 0.138169E-01 + structure factors : 0.150430E+00 0.791739E-03 + phase factors : 0.548363E-04 0.288612E-06 + masking and packing : 0.544761E+00 0.286716E-02 + queue fft : 0.573348E+01 0.301762E-01 + queue fft (serial) : 0.305902E+01 0.161001E-01 + queue fft (message passing): 0.211752E+01 0.111449E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:13:20 2011 <<< + Line search: + step= 1.00 grad=-8.8D-01 hess=-1.3D-01 energy= -182.812787 mode=negative + new step= 2.00 predicted energy= -184.096623 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:13:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99948655066731 48.00000000000000 5.1344933268637760E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.379 -0.439 0.000 > + a2=< 0.000 9.486 0.000 > + a3=< 0.534 0.739 9.924 > + reciprocal: b1=< 1.168 0.000 -0.063 > + b2=< 0.054 0.662 -0.052 > + b3=< 0.000 0.000 0.633 > + lattice: a= 5.397 b= 9.486 c= 9.966 + alpha= 85.749 beta= 87.282 gamma= 94.664 + omega= 506.4 + + density cutoff= 21.000 fft= 12x 20x 24( 1170 waves 1170 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1170 waves 1170 per task) + ewald summation: cut radius= 1.72 and 8 + madelung= 1.54124566 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:13:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1836940775E+03 -0.25801E-03 0.12796E-01 + 20 -0.1836952680E+03 -0.53738E-04 0.39342E-03 + 30 -0.1836955049E+03 -0.97747E-05 0.50954E-04 + 40 -0.1836955479E+03 -0.16844E-05 0.64863E-05 + 50 -0.1836955548E+03 -0.23146E-06 0.85844E-06 + 60 -0.1836955558E+03 -0.40331E-07 0.12382E-06 + 70 -0.1836955560E+03 -0.66738E-08 0.21664E-07 + 80 -0.1836955560E+03 -0.96355E-09 0.27867E-08 + 90 -0.1836955560E+03 -0.75609E-09 0.10905E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:13:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1836955560E+03 ( -0.87474E+01/ion) + total orbital energy: 0.3496714274E+02 ( 0.72848E+00/electron) + hartree energy : 0.1024818764E+03 ( 0.21350E+01/electron) + exc-corr energy : -0.6118904840E+02 ( -0.12748E+01/electron) + ion-ion energy : -0.1340831759E+03 ( -0.63849E+01/ion) + + kinetic (planewave) : 0.1989599997E+03 ( 0.41450E+01/electron) + V_local (planewave) : -0.2956564706E+03 ( -0.61595E+01/electron) + V_nl (planewave) : 0.5791262855E+01 ( 0.12065E+00/electron) + V_Coul (planewave) : 0.2049637528E+03 ( 0.42701E+01/electron) + V_xc. (planewave) : -0.7909140195E+02 ( -0.16477E+01/electron) + Virial Coefficient : -0.8242503880E+00 + + orbital energies: + 0.9413884E+00 ( 25.617eV) + 0.8859314E+00 ( 24.108eV) + 0.8674214E+00 ( 23.604eV) + 0.8632851E+00 ( 23.491eV) + 0.8276020E+00 ( 22.520eV) + 0.8096661E+00 ( 22.032eV) + 0.7935353E+00 ( 21.593eV) + 0.7120867E+00 ( 19.377eV) + 0.7050397E+00 ( 19.185eV) + 0.7017188E+00 ( 19.095eV) + 0.6879613E+00 ( 18.721eV) + 0.6639474E+00 ( 18.067eV) + 0.6256386E+00 ( 17.025eV) + 0.6147424E+00 ( 16.728eV) + 0.6007573E+00 ( 16.348eV) + 0.5746093E+00 ( 15.636eV) + 0.5533959E+00 ( 15.059eV) + 0.5461532E+00 ( 14.862eV) + 0.5357116E+00 ( 14.578eV) + 0.5083804E+00 ( 13.834eV) + 0.5033500E+00 ( 13.697eV) + 0.4742702E+00 ( 12.906eV) + 0.4376903E+00 ( 11.910eV) + 0.4153832E+00 ( 11.303eV) + 0.3824959E+00 ( 10.408eV) + 0.3649008E+00 ( 9.930eV) + 0.3289198E+00 ( 8.950eV) + 0.3143276E+00 ( 8.553eV) + 0.2577533E+00 ( 7.014eV) + 0.2539016E+00 ( 6.909eV) + 0.2367743E+00 ( 6.443eV) + 0.1961449E+00 ( 5.337eV) + 0.1932463E+00 ( 5.259eV) + 0.1903018E+00 ( 5.178eV) + 0.1829974E+00 ( 4.980eV) + 0.1430892E+00 ( 3.894eV) + 0.1047974E+00 ( 2.852eV) + 0.9343442E-01 ( 2.543eV) + 0.6412783E-01 ( 1.745eV) + -0.2995184E-01 ( -0.815eV) + -0.3858508E-01 ( -1.050eV) + -0.6761502E-01 ( -1.840eV) + -0.7424095E-01 ( -2.020eV) + -0.8161822E-01 ( -2.221eV) + -0.2065952E+00 ( -5.622eV) + -0.2673347E+00 ( -7.275eV) + -0.4407138E+00 ( -11.993eV) + -0.4666524E+00 ( -12.698eV) + + Total PSPW energy : -0.1836955560E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, 0.0004, 0.0021 ) +spin down ( 0.0005, 0.0004, 0.0021 ) + total ( 0.0005, 0.0004, 0.0021 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0481, -0.0419, -0.1986 ) au +|mu| = 0.2086 au, 0.5303 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0481, -0.0419, -0.1986 ) au +|mu| = 0.2086 au, 0.5303 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.208444E+01 + main loop : 0.213192E+02 + epilogue : 0.294390E-01 + total : 0.234331E+02 + cputime/step: 0.114619E+00 ( 186 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.169913E+00 0.913511E-03 + dot products : 0.408036E+01 0.219374E-01 + geodesic : 0.471724E+01 0.253615E-01 + ffm_dgemm : 0.678977E+00 0.365042E-02 + fmf_dgemm : 0.290954E+01 0.156427E-01 + m_diagonalize : 0.905061E-01 0.486592E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.424535E+00 0.228245E-02 + local pseudopotentials : 0.442982E-03 0.238162E-05 + non-local pseudopotentials : 0.492488E+01 0.264778E-01 + hartree potentials : 0.250528E-01 0.134692E-03 + ion-ion interaction : 0.262461E+01 0.141108E-01 + structure factors : 0.157117E+00 0.844716E-03 + phase factors : 0.600815E-04 0.323019E-06 + masking and packing : 0.555482E+00 0.298646E-02 + queue fft : 0.567297E+01 0.304998E-01 + queue fft (serial) : 0.301096E+01 0.161880E-01 + queue fft (message passing): 0.211290E+01 0.113597E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:13:44 2011 <<< + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.47479633 4.87497458 2.88727420 + 2 Si 14.0000 4.43865915 4.91117995 7.03701756 + 3 Si 14.0000 1.47826527 8.03637192 2.88876285 + 4 Si 14.0000 4.43519021 1.74978260 7.03552892 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 3.22456739 8.42432406 9.92369631 + 7 Mg 12.0000 2.68888809 1.36183047 0.00059546 + 8 O 8.0000 1.13381111 7.91479812 1.16709671 + 9 O 8.0000 4.77964437 1.87135641 8.75719505 + 10 O 8.0000 3.80934444 6.10840170 1.11747525 + 11 O 8.0000 2.10411104 3.67775283 8.80681651 + 12 O 8.0000 1.12789421 4.75447676 1.16709671 + 13 O 8.0000 4.78556127 5.03167777 8.75719505 + 14 O 8.0000 0.29308507 9.05828425 3.45464596 + 15 O 8.0000 5.62037041 0.72787028 6.46964580 + 16 O 8.0000 2.98489506 8.67083108 3.46754754 + 17 O 8.0000 2.92856042 1.11532345 6.45674422 + 18 O 8.0000 1.49276307 6.50561092 3.45762325 + 19 O 8.0000 4.42069241 3.28054361 6.46666851 + 20 H 1.0000 3.97599701 6.18071258 2.01463123 + 21 H 1.0000 1.93745847 3.60544195 7.90966054 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.379 -0.439 0.000 > + a2=< 0.000 9.486 0.000 > + a3=< 0.534 0.739 9.924 > + a= 5.397 b= 9.486 c= 9.966 + alpha= 85.749 beta= 87.282 gamma= 94.664 + omega= 506.4 + + reciprocal lattice vectors in a.u. + + b1=< 1.168 0.000 -0.063 > + b2=< 0.054 0.662 -0.052 > + b3=< 0.000 0.000 0.633 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:13:44 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.379 -0.439 0.000 > + a2=< 0.000 9.486 0.000 > + a3=< 0.534 0.739 9.924 > + reciprocal: b1=< 1.168 0.000 -0.063 > + b2=< 0.054 0.662 -0.052 > + b3=< 0.000 0.000 0.633 > + lattice: a= 5.397 b= 9.486 c= 9.966 + alpha= 85.749 beta= 87.282 gamma= 94.664 + omega= 506.4 + + density cutoff= 21.000 fft= 12x 20x 24( 1170 waves 1170 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1170 waves 1170 per task) + ewald summation: cut radius= 1.72 and 8 + madelung= 1.54124566 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:13:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1836955560E+03 -0.16128E-09 0.42582E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:13:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1836955560E+03 ( -0.87474E+01/ion) + total orbital energy: 0.3496714207E+02 ( 0.72848E+00/electron) + hartree energy : 0.1024818757E+03 ( 0.21350E+01/electron) + exc-corr energy : -0.6118904835E+02 ( -0.12748E+01/electron) + ion-ion energy : -0.1340831759E+03 ( -0.63849E+01/ion) + + kinetic (planewave) : 0.1989599999E+03 ( 0.41450E+01/electron) + V_local (planewave) : -0.2956564698E+03 ( -0.61595E+01/electron) + V_nl (planewave) : 0.5791262472E+01 ( 0.12065E+00/electron) + V_Coul (planewave) : 0.2049637514E+03 ( 0.42701E+01/electron) + V_xc. (planewave) : -0.7909140189E+02 ( -0.16477E+01/electron) + Virial Coefficient : -0.8242503916E+00 + + orbital energies: + 0.9413884E+00 ( 25.617eV) + 0.8859314E+00 ( 24.108eV) + 0.8674214E+00 ( 23.604eV) + 0.8632851E+00 ( 23.491eV) + 0.8276021E+00 ( 22.520eV) + 0.8096661E+00 ( 22.032eV) + 0.7935353E+00 ( 21.593eV) + 0.7120867E+00 ( 19.377eV) + 0.7050397E+00 ( 19.185eV) + 0.7017188E+00 ( 19.095eV) + 0.6879613E+00 ( 18.721eV) + 0.6639474E+00 ( 18.067eV) + 0.6256386E+00 ( 17.025eV) + 0.6147424E+00 ( 16.728eV) + 0.6007573E+00 ( 16.348eV) + 0.5746092E+00 ( 15.636eV) + 0.5533959E+00 ( 15.059eV) + 0.5461532E+00 ( 14.862eV) + 0.5357116E+00 ( 14.578eV) + 0.5083804E+00 ( 13.834eV) + 0.5033500E+00 ( 13.697eV) + 0.4742702E+00 ( 12.906eV) + 0.4376902E+00 ( 11.910eV) + 0.4153831E+00 ( 11.303eV) + 0.3824959E+00 ( 10.408eV) + 0.3649008E+00 ( 9.930eV) + 0.3289198E+00 ( 8.950eV) + 0.3143275E+00 ( 8.553eV) + 0.2577533E+00 ( 7.014eV) + 0.2539016E+00 ( 6.909eV) + 0.2367743E+00 ( 6.443eV) + 0.1961448E+00 ( 5.337eV) + 0.1932463E+00 ( 5.259eV) + 0.1903018E+00 ( 5.178eV) + 0.1829974E+00 ( 4.980eV) + 0.1430892E+00 ( 3.894eV) + 0.1047974E+00 ( 2.852eV) + 0.9343441E-01 ( 2.542eV) + 0.6412781E-01 ( 1.745eV) + -0.2995188E-01 ( -0.815eV) + -0.3858506E-01 ( -1.050eV) + -0.6761504E-01 ( -1.840eV) + -0.7424096E-01 ( -2.020eV) + -0.8161824E-01 ( -2.221eV) + -0.2065952E+00 ( -5.622eV) + -0.2673347E+00 ( -7.275eV) + -0.4407138E+00 ( -11.993eV) + -0.4666524E+00 ( -12.698eV) + + Total PSPW energy : -0.1836955560E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, 0.0004, 0.0021 ) +spin down ( 0.0005, 0.0004, 0.0021 ) + total ( 0.0005, 0.0004, 0.0021 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0481, -0.0419, -0.1986 ) au +|mu| = 0.2086 au, 0.5303 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0481, -0.0419, -0.1986 ) au +|mu| = 0.2086 au, 0.5303 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -4.95396 0.21470 -0.44661 ) + ( 0.76919 -3.90828 -0.48035 ) + ( -0.41720 -0.20297 -4.09414 ) + =================================================== + |S| = 0.76067E+01 + pressure = -.432E+01 au + = -.127E+04 Mbar + = -.127E+06 GPa + = -.125E+10 atm + + + dE/da = -5.00010 + dE/db = -3.90828 + dE/dc = -4.13653 + dE/dalpha = 1.92823 + dE/dbeta = 2.25852 + dE/dgamma = -2.14034 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.216239E+00 + main loop : 0.414382E+01 + epilogue : 0.291150E-01 + total : 0.438917E+01 + cputime/step: 0.103596E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.247209E-01 0.618023E-02 + dot products : 0.252117E+00 0.630293E-01 + geodesic : 0.591085E-01 0.147771E-01 + ffm_dgemm : 0.963593E-02 0.240898E-02 + fmf_dgemm : 0.294077E-01 0.735193E-02 + m_diagonalize : 0.245619E-02 0.614047E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.912762E-02 0.228190E-02 + local pseudopotentials : 0.344610E-02 0.861526E-03 + non-local pseudopotentials : 0.409671E+00 0.102418E+00 + hartree potentials : 0.562191E-03 0.140548E-03 + ion-ion interaction : 0.121837E+01 0.304592E+00 + structure factors : 0.234878E-01 0.587195E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.367155E-01 0.917888E-02 + queue fft : 0.123423E+00 0.308557E-01 + queue fft (serial) : 0.645041E-01 0.161260E-01 + queue fft (message passing): 0.465074E-01 0.116268E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:13:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -183.69555598 -1.9D+00 5.00010 1.01286 0.02886 0.20777 332.6 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:13:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 12x 20x 24 --> 12x 24x 24 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992400246299 47.99999999999999 7.5997537010152882E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.391 -0.489 0.000 > + a2=< 0.000 9.551 0.000 > + a3=< 0.711 0.835 10.092 > + reciprocal: b1=< 1.166 0.000 -0.082 > + b2=< 0.060 0.658 -0.059 > + b3=< 0.000 0.000 0.623 > + lattice: a= 5.413 b= 9.551 c= 10.151 + alpha= 85.279 beta= 86.429 gamma= 95.183 + omega= 519.6 + + density cutoff= 21.000 fft= 12x 24x 24( 1198 waves 1198 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1198 waves 1198 per task) + ewald summation: cut radius= 1.72 and 8 + madelung= 1.53389382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:13:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1849828953E+03 -0.29668E-03 0.17114E-01 + 20 -0.1849843547E+03 -0.66011E-04 0.50801E-03 + 30 -0.1849846708E+03 -0.14965E-04 0.72108E-04 + 40 -0.1849847426E+03 -0.34212E-05 0.10909E-04 + 50 -0.1849847583E+03 -0.60697E-06 0.23408E-05 + 60 -0.1849847606E+03 -0.88464E-07 0.23165E-06 + 70 -0.1849847610E+03 -0.16875E-07 0.55008E-07 + 80 -0.1849847611E+03 -0.29176E-08 0.88226E-08 + 90 -0.1849847611E+03 -0.93976E-09 0.43153E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:14:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1849847611E+03 ( -0.88088E+01/ion) + total orbital energy: 0.3312203579E+02 ( 0.69004E+00/electron) + hartree energy : 0.1025651400E+03 ( 0.21368E+01/electron) + exc-corr energy : -0.6089134441E+02 ( -0.12686E+01/electron) + ion-ion energy : -0.1333580362E+03 ( -0.63504E+01/ion) + + kinetic (planewave) : 0.1969990963E+03 ( 0.41041E+01/electron) + V_local (planewave) : -0.2957535823E+03 ( -0.61615E+01/electron) + V_nl (planewave) : 0.5453965495E+01 ( 0.11362E+00/electron) + V_Coul (planewave) : 0.2051302800E+03 ( 0.42735E+01/electron) + V_xc. (planewave) : -0.7870772369E+02 ( -0.16397E+01/electron) + Virial Coefficient : -0.8318670674E+00 + + orbital energies: + 0.9165444E+00 ( 24.941eV) + 0.8672138E+00 ( 23.598eV) + 0.8468713E+00 ( 23.045eV) + 0.8402443E+00 ( 22.864eV) + 0.8100424E+00 ( 22.043eV) + 0.7935442E+00 ( 21.594eV) + 0.7733501E+00 ( 21.044eV) + 0.6938315E+00 ( 18.880eV) + 0.6863829E+00 ( 18.678eV) + 0.6821378E+00 ( 18.562eV) + 0.6640166E+00 ( 18.069eV) + 0.6424361E+00 ( 17.482eV) + 0.5981168E+00 ( 16.276eV) + 0.5891124E+00 ( 16.031eV) + 0.5822818E+00 ( 15.845eV) + 0.5486129E+00 ( 14.929eV) + 0.5386858E+00 ( 14.659eV) + 0.5179746E+00 ( 14.095eV) + 0.5170523E+00 ( 14.070eV) + 0.4854711E+00 ( 13.210eV) + 0.4815272E+00 ( 13.103eV) + 0.4604980E+00 ( 12.531eV) + 0.4210361E+00 ( 11.457eV) + 0.3900071E+00 ( 10.613eV) + 0.3665548E+00 ( 9.975eV) + 0.3480039E+00 ( 9.470eV) + 0.3139324E+00 ( 8.543eV) + 0.2983451E+00 ( 8.118eV) + 0.2439646E+00 ( 6.639eV) + 0.2384167E+00 ( 6.488eV) + 0.2190983E+00 ( 5.962eV) + 0.1809337E+00 ( 4.923eV) + 0.1741476E+00 ( 4.739eV) + 0.1688050E+00 ( 4.593eV) + 0.1667701E+00 ( 4.538eV) + 0.1313398E+00 ( 3.574eV) + 0.8154906E-01 ( 2.219eV) + 0.7687065E-01 ( 2.092eV) + 0.4676092E-01 ( 1.272eV) + -0.4896424E-01 ( -1.332eV) + -0.5709158E-01 ( -1.554eV) + -0.8519418E-01 ( -2.318eV) + -0.9376595E-01 ( -2.552eV) + -0.1063241E+00 ( -2.893eV) + -0.2308755E+00 ( -6.282eV) + -0.2846678E+00 ( -7.746eV) + -0.4549603E+00 ( -12.380eV) + -0.4796224E+00 ( -13.051eV) + + Total PSPW energy : -0.1849847611E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, 0.0007, 0.0025 ) +spin down ( 0.0004, 0.0007, 0.0025 ) + total ( 0.0004, 0.0007, 0.0025 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0389, -0.0636, -0.2441 ) au +|mu| = 0.2552 au, 0.6487 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0389, -0.0636, -0.2441 ) au +|mu| = 0.2552 au, 0.6487 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.246063E+01 + main loop : 0.230349E+02 + epilogue : 0.326171E-01 + total : 0.255282E+02 + cputime/step: 0.120602E+00 ( 191 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.196076E+00 0.102658E-02 + dot products : 0.418084E+01 0.218892E-01 + geodesic : 0.505469E+01 0.264643E-01 + ffm_dgemm : 0.713010E+00 0.373304E-02 + fmf_dgemm : 0.306170E+01 0.160298E-01 + m_diagonalize : 0.930009E-01 0.486916E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.523618E+00 0.274146E-02 + local pseudopotentials : 0.460863E-03 0.241290E-05 + non-local pseudopotentials : 0.484755E+01 0.253798E-01 + hartree potentials : 0.244629E-01 0.128078E-03 + ion-ion interaction : 0.262444E+01 0.137405E-01 + structure factors : 0.156765E+00 0.820758E-03 + phase factors : 0.619888E-04 0.324549E-06 + masking and packing : 0.627542E+00 0.328556E-02 + queue fft : 0.675029E+01 0.353418E-01 + queue fft (serial) : 0.370744E+01 0.194107E-01 + queue fft (message passing): 0.244407E+01 0.127962E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:14:13 2011 <<< + Line search: + step= 1.00 grad=-1.2D+00 hess=-1.2D-01 energy= -184.984761 mode=negative + new step= 2.00 predicted energy= -186.516168 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:14:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984262274211 47.99999999999999 1.5737725788511625E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.402 -0.539 0.000 > + a2=< 0.000 9.616 0.000 > + a3=< 0.895 0.935 10.255 > + reciprocal: b1=< 1.163 0.000 -0.101 > + b2=< 0.065 0.653 -0.065 > + b3=< 0.000 0.000 0.613 > + lattice: a= 5.429 b= 9.616 c= 10.336 + alpha= 84.809 beta= 85.577 gamma= 95.701 + omega= 532.7 + + density cutoff= 21.000 fft= 12x 24x 24( 1227 waves 1227 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1227 waves 1227 per task) + ewald summation: cut radius= 1.73 and 8 + madelung= 1.52666432 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:14:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1862334807E+03 -0.42311E-03 0.16610E-01 + 20 -0.1862360561E+03 -0.13463E-03 0.10552E-02 + 30 -0.1862368166E+03 -0.41335E-04 0.17547E-03 + 40 -0.1862370375E+03 -0.12914E-04 0.33346E-04 + 50 -0.1862371076E+03 -0.30993E-05 0.11341E-04 + 60 -0.1862371197E+03 -0.53223E-06 0.14001E-05 + 70 -0.1862371226E+03 -0.13611E-06 0.41525E-06 + 80 -0.1862371233E+03 -0.36579E-07 0.14160E-06 + 90 -0.1862371235E+03 -0.11932E-07 0.40832E-07 + 100 -0.1862371236E+03 -0.35985E-08 0.84821E-08 + 110 -0.1862371236E+03 -0.93331E-09 0.29670E-08 + 120 -0.1862371236E+03 -0.95001E-09 0.80146E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:14:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1862371236E+03 ( -0.88684E+01/ion) + total orbital energy: 0.3129573456E+02 ( 0.65199E+00/electron) + hartree energy : 0.1025704764E+03 ( 0.21369E+01/electron) + exc-corr energy : -0.6059042691E+02 ( -0.12623E+01/electron) + ion-ion energy : -0.1326909446E+03 ( -0.63186E+01/ion) + + kinetic (planewave) : 0.1950801898E+03 ( 0.40642E+01/electron) + V_local (planewave) : -0.2957727441E+03 ( -0.61619E+01/electron) + V_nl (planewave) : 0.5166325729E+01 ( 0.10763E+00/electron) + V_Coul (planewave) : 0.2051409529E+03 ( 0.42738E+01/electron) + V_xc. (planewave) : -0.7831898974E+02 ( -0.16316E+01/electron) + Virial Coefficient : -0.8395750251E+00 + + orbital energies: + 0.8940272E+00 ( 24.328eV) + 0.8517387E+00 ( 23.177eV) + 0.8312083E+00 ( 22.619eV) + 0.8170906E+00 ( 22.234eV) + 0.7935500E+00 ( 21.594eV) + 0.7752758E+00 ( 21.096eV) + 0.7556112E+00 ( 20.561eV) + 0.6749350E+00 ( 18.366eV) + 0.6663783E+00 ( 18.133eV) + 0.6591479E+00 ( 17.936eV) + 0.6467025E+00 ( 17.598eV) + 0.6275595E+00 ( 17.077eV) + 0.5721016E+00 ( 15.568eV) + 0.5655920E+00 ( 15.391eV) + 0.5627688E+00 ( 15.314eV) + 0.5273935E+00 ( 14.351eV) + 0.5261207E+00 ( 14.317eV) + 0.5028026E+00 ( 13.682eV) + 0.4929099E+00 ( 13.413eV) + 0.4666198E+00 ( 12.697eV) + 0.4612581E+00 ( 12.552eV) + 0.4413004E+00 ( 12.008eV) + 0.4076518E+00 ( 11.093eV) + 0.3637275E+00 ( 9.898eV) + 0.3490878E+00 ( 9.499eV) + 0.3304291E+00 ( 8.992eV) + 0.2976026E+00 ( 8.098eV) + 0.2798925E+00 ( 7.616eV) + 0.2292950E+00 ( 6.239eV) + 0.2229637E+00 ( 6.067eV) + 0.2008232E+00 ( 5.465eV) + 0.1641207E+00 ( 4.466eV) + 0.1547118E+00 ( 4.210eV) + 0.1487028E+00 ( 4.046eV) + 0.1453243E+00 ( 3.955eV) + 0.1168145E+00 ( 3.179eV) + 0.6630018E-01 ( 1.804eV) + 0.5399141E-01 ( 1.469eV) + 0.2573525E-01 ( 0.700eV) + -0.5340048E-01 ( -1.453eV) + -0.8593572E-01 ( -2.338eV) + -0.1059517E+00 ( -2.883eV) + -0.1156323E+00 ( -3.147eV) + -0.1335224E+00 ( -3.633eV) + -0.2573279E+00 ( -7.002eV) + -0.3043807E+00 ( -8.283eV) + -0.4711003E+00 ( -12.819eV) + -0.4941475E+00 ( -13.447eV) + + Total PSPW energy : -0.1862371236E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0003, 0.0009, 0.0029 ) +spin down ( 0.0003, 0.0009, 0.0029 ) + total ( 0.0003, 0.0009, 0.0029 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0278, -0.0862, -0.2789 ) au +|mu| = 0.2932 au, 0.7453 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0278, -0.0862, -0.2789 ) au +|mu| = 0.2932 au, 0.7453 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.243711E+01 + main loop : 0.317812E+02 + epilogue : 0.330169E-01 + total : 0.342513E+02 + cputime/step: 0.126618E+00 ( 251 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.258996E+00 0.103186E-02 + dot products : 0.607505E+01 0.242034E-01 + geodesic : 0.715880E+01 0.285211E-01 + ffm_dgemm : 0.970228E+00 0.386545E-02 + fmf_dgemm : 0.416009E+01 0.165740E-01 + m_diagonalize : 0.124499E+00 0.496011E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.686815E+00 0.273631E-02 + local pseudopotentials : 0.469923E-03 0.187220E-05 + non-local pseudopotentials : 0.688402E+01 0.274264E-01 + hartree potentials : 0.345969E-01 0.137836E-03 + ion-ion interaction : 0.349687E+01 0.139318E-01 + structure factors : 0.220945E+00 0.880259E-03 + phase factors : 0.629425E-04 0.250767E-06 + masking and packing : 0.847491E+00 0.337646E-02 + queue fft : 0.913411E+01 0.363909E-01 + queue fft (serial) : 0.489353E+01 0.194961E-01 + queue fft (message passing): 0.343407E+01 0.136815E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:14:48 2011 <<< + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.58528157 4.97249553 2.98345983 + 2 Si 14.0000 4.71160703 5.03893867 7.27144625 + 3 Si 14.0000 1.58881924 8.17699256 2.98499806 + 4 Si 14.0000 4.70806936 1.83444164 7.26990802 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 3.59629802 8.67823807 10.25429078 + 7 Mg 12.0000 2.70059058 1.33319613 0.00061529 + 8 O 8.0000 1.18080729 8.02587270 1.20597695 + 9 O 8.0000 5.11608132 1.98556150 9.04892912 + 10 O 8.0000 3.86617491 6.14686217 1.15470242 + 11 O 8.0000 2.43071369 3.86457202 9.10020365 + 12 O 8.0000 1.17486468 4.82253866 1.20597695 + 13 O 8.0000 5.12202392 5.18889553 9.04892912 + 14 O 8.0000 0.41888896 9.24481716 3.56973281 + 15 O 8.0000 5.87799964 0.76661703 6.68517327 + 16 O 8.0000 3.12285774 8.80505525 3.58306418 + 17 O 8.0000 3.17403086 1.20637894 6.67184189 + 18 O 8.0000 1.62388591 6.63630586 3.57280928 + 19 O 8.0000 4.67300269 3.37512834 6.68209680 + 20 H 1.0000 4.06589151 6.23491720 2.08174593 + 21 H 1.0000 2.23099710 3.77651699 8.17316014 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.402 -0.539 0.000 > + a2=< 0.000 9.616 0.000 > + a3=< 0.895 0.935 10.255 > + a= 5.429 b= 9.616 c= 10.336 + alpha= 84.809 beta= 85.577 gamma= 95.701 + omega= 532.7 + + reciprocal lattice vectors in a.u. + + b1=< 1.163 0.000 -0.101 > + b2=< 0.065 0.653 -0.065 > + b3=< 0.000 0.000 0.613 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:14:48 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.402 -0.539 0.000 > + a2=< 0.000 9.616 0.000 > + a3=< 0.895 0.935 10.255 > + reciprocal: b1=< 1.163 0.000 -0.101 > + b2=< 0.065 0.653 -0.065 > + b3=< 0.000 0.000 0.613 > + lattice: a= 5.429 b= 9.616 c= 10.336 + alpha= 84.809 beta= 85.577 gamma= 95.701 + omega= 532.7 + + density cutoff= 21.000 fft= 12x 24x 24( 1227 waves 1227 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1227 waves 1227 per task) + ewald summation: cut radius= 1.73 and 8 + madelung= 1.52666432 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:14:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1862371236E+03 -0.44244E-09 0.48859E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:14:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1862371236E+03 ( -0.88684E+01/ion) + total orbital energy: 0.3129573422E+02 ( 0.65199E+00/electron) + hartree energy : 0.1025704761E+03 ( 0.21369E+01/electron) + exc-corr energy : -0.6059042689E+02 ( -0.12623E+01/electron) + ion-ion energy : -0.1326909446E+03 ( -0.63186E+01/ion) + + kinetic (planewave) : 0.1950801893E+03 ( 0.40642E+01/electron) + V_local (planewave) : -0.2957727436E+03 ( -0.61619E+01/electron) + V_nl (planewave) : 0.5166326001E+01 ( 0.10763E+00/electron) + V_Coul (planewave) : 0.2051409522E+03 ( 0.42738E+01/electron) + V_xc. (planewave) : -0.7831898971E+02 ( -0.16316E+01/electron) + Virial Coefficient : -0.8395750264E+00 + + orbital energies: + 0.8940272E+00 ( 24.328eV) + 0.8517387E+00 ( 23.177eV) + 0.8312084E+00 ( 22.619eV) + 0.8170906E+00 ( 22.234eV) + 0.7935500E+00 ( 21.594eV) + 0.7752758E+00 ( 21.096eV) + 0.7556112E+00 ( 20.561eV) + 0.6749350E+00 ( 18.366eV) + 0.6663783E+00 ( 18.133eV) + 0.6591479E+00 ( 17.936eV) + 0.6467025E+00 ( 17.598eV) + 0.6275595E+00 ( 17.077eV) + 0.5721016E+00 ( 15.568eV) + 0.5655920E+00 ( 15.391eV) + 0.5627688E+00 ( 15.314eV) + 0.5273935E+00 ( 14.351eV) + 0.5261207E+00 ( 14.317eV) + 0.5028026E+00 ( 13.682eV) + 0.4929099E+00 ( 13.413eV) + 0.4666198E+00 ( 12.697eV) + 0.4612581E+00 ( 12.552eV) + 0.4413004E+00 ( 12.008eV) + 0.4076518E+00 ( 11.093eV) + 0.3637275E+00 ( 9.898eV) + 0.3490878E+00 ( 9.499eV) + 0.3304291E+00 ( 8.992eV) + 0.2976026E+00 ( 8.098eV) + 0.2798925E+00 ( 7.616eV) + 0.2292950E+00 ( 6.239eV) + 0.2229636E+00 ( 6.067eV) + 0.2008232E+00 ( 5.465eV) + 0.1641207E+00 ( 4.466eV) + 0.1547118E+00 ( 4.210eV) + 0.1487028E+00 ( 4.046eV) + 0.1453243E+00 ( 3.955eV) + 0.1168145E+00 ( 3.179eV) + 0.6630021E-01 ( 1.804eV) + 0.5399137E-01 ( 1.469eV) + 0.2573521E-01 ( 0.700eV) + -0.5340045E-01 ( -1.453eV) + -0.8593573E-01 ( -2.338eV) + -0.1059517E+00 ( -2.883eV) + -0.1156323E+00 ( -3.147eV) + -0.1335224E+00 ( -3.633eV) + -0.2573279E+00 ( -7.002eV) + -0.3043807E+00 ( -8.283eV) + -0.4711003E+00 ( -12.819eV) + -0.4941475E+00 ( -13.447eV) + + Total PSPW energy : -0.1862371236E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0003, 0.0009, 0.0029 ) +spin down ( 0.0003, 0.0009, 0.0029 ) + total ( 0.0003, 0.0009, 0.0029 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0278, -0.0862, -0.2789 ) au +|mu| = 0.2932 au, 0.7453 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0278, -0.0862, -0.2789 ) au +|mu| = 0.2932 au, 0.7453 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -4.64523 0.15758 -0.43259 ) + ( 0.74670 -3.59424 -0.46734 ) + ( -0.23897 -0.16987 -3.51607 ) + =================================================== + |S| = 0.69234E+01 + pressure = -.392E+01 au + = -.115E+04 Mbar + = -.115E+06 GPa + = -.114E+10 atm + + + dE/da = -4.69643 + dE/db = -3.59424 + dE/dc = -3.56812 + dE/dalpha = 1.63962 + dE/dbeta = 1.30382 + dE/dgamma = -1.65767 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.218958E+00 + main loop : 0.460930E+01 + epilogue : 0.329270E-01 + total : 0.486119E+01 + cputime/step: 0.115233E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.283303E-01 0.708258E-02 + dot products : 0.259501E+00 0.648752E-01 + geodesic : 0.343058E-01 0.857645E-02 + ffm_dgemm : 0.102119E-01 0.255299E-02 + fmf_dgemm : 0.309076E-01 0.772691E-02 + m_diagonalize : 0.234294E-02 0.585735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109661E-01 0.274152E-02 + local pseudopotentials : 0.388598E-02 0.971496E-03 + non-local pseudopotentials : 0.436372E+00 0.109093E+00 + hartree potentials : 0.603676E-03 0.150919E-03 + ion-ion interaction : 0.121698E+01 0.304245E+00 + structure factors : 0.248187E-01 0.620466E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.391061E-01 0.977653E-02 + queue fft : 0.149711E+00 0.374278E-01 + queue fft (serial) : 0.781400E-01 0.195350E-01 + queue fft (message passing): 0.578308E-01 0.144577E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:14:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -186.23712361 -2.5D+00 4.69643 0.89153 0.04759 0.37014 397.3 + + + Restricting large step in mode 64 eval= 9.6D+00 step= 3.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.87 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:14:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.413 -0.574 0.000 > + a2=< 0.000 9.680 0.000 > + a3=< 1.011 1.023 10.497 > + reciprocal: b1=< 1.161 0.000 -0.112 > + b2=< 0.069 0.649 -0.070 > + b3=< 0.000 0.000 0.599 > + lattice: a= 5.443 b= 9.680 c= 10.595 + alpha= 84.460 beta= 85.141 gamma= 96.055 + omega= 550.0 + + density cutoff= 21.000 fft= 12x 24x 24( 1257 waves 1257 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1257 waves 1257 per task) + ewald summation: cut radius= 1.73 and 8 + madelung= 1.51488838 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:14:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1876192782E+03 -0.34871E-03 0.19118E-01 + 20 -0.1876214177E+03 -0.15749E-03 0.63046E-03 + 30 -0.1876225813E+03 -0.86305E-04 0.30120E-03 + 40 -0.1876232343E+03 -0.47302E-04 0.13546E-03 + 50 -0.1876235840E+03 -0.22097E-04 0.72160E-04 + 60 -0.1876237105E+03 -0.10726E-04 0.20516E-04 + 70 -0.1876237924E+03 -0.52532E-05 0.14551E-04 + 80 -0.1876238293E+03 -0.23919E-05 0.60560E-05 + 90 -0.1876238441E+03 -0.99934E-06 0.27639E-05 + 100 -0.1876238511E+03 -0.52532E-06 0.18154E-05 + 110 -0.1876238546E+03 -0.23370E-06 0.85398E-06 + 120 -0.1876238561E+03 -0.10401E-06 0.34114E-06 + 130 -0.1876238569E+03 -0.59099E-07 0.11921E-06 + 140 -0.1876238573E+03 -0.22550E-07 0.53275E-07 + 150 -0.1876238574E+03 -0.80393E-08 0.18721E-07 + 160 -0.1876238575E+03 -0.43749E-08 0.13402E-07 + 170 -0.1876238575E+03 -0.23740E-08 0.51537E-08 + 180 -0.1876238575E+03 -0.98709E-09 0.60216E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:15:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1876238575E+03 ( -0.89345E+01/ion) + total orbital energy: 0.2894715593E+02 ( 0.60307E+00/electron) + hartree energy : 0.1028647274E+03 ( 0.21430E+01/electron) + exc-corr energy : -0.6019954422E+02 ( -0.12542E+01/electron) + ion-ion energy : -0.1313193888E+03 ( -0.62533E+01/ion) + + kinetic (planewave) : 0.1925650811E+03 ( 0.40118E+01/electron) + V_local (planewave) : -0.2964710291E+03 ( -0.61765E+01/electron) + V_nl (planewave) : 0.4936296075E+01 ( 0.10284E+00/electron) + V_Coul (planewave) : 0.2057294548E+03 ( 0.42860E+01/electron) + V_xc. (planewave) : -0.7781264698E+02 ( -0.16211E+01/electron) + Virial Coefficient : -0.8496759861E+00 + + orbital energies: + 0.8604437E+00 ( 23.414eV) + 0.8279338E+00 ( 22.529eV) + 0.8094288E+00 ( 22.026eV) + 0.7900447E+00 ( 21.498eV) + 0.7661425E+00 ( 20.848eV) + 0.7459468E+00 ( 20.298eV) + 0.7310968E+00 ( 19.894eV) + 0.6464854E+00 ( 17.592eV) + 0.6444881E+00 ( 17.538eV) + 0.6340166E+00 ( 17.253eV) + 0.6268299E+00 ( 17.057eV) + 0.6085732E+00 ( 16.560eV) + 0.5404138E+00 ( 14.706eV) + 0.5365308E+00 ( 14.600eV) + 0.5359940E+00 ( 14.585eV) + 0.5052825E+00 ( 13.750eV) + 0.5005426E+00 ( 13.621eV) + 0.4820176E+00 ( 13.116eV) + 0.4656304E+00 ( 12.671eV) + 0.4407364E+00 ( 11.993eV) + 0.4387931E+00 ( 11.940eV) + 0.4119273E+00 ( 11.209eV) + 0.3923367E+00 ( 10.676eV) + 0.3352903E+00 ( 9.124eV) + 0.3217075E+00 ( 8.754eV) + 0.3100582E+00 ( 8.437eV) + 0.2741674E+00 ( 7.461eV) + 0.2563395E+00 ( 6.975eV) + 0.2077413E+00 ( 5.653eV) + 0.2068303E+00 ( 5.628eV) + 0.1767469E+00 ( 4.810eV) + 0.1437421E+00 ( 3.911eV) + 0.1374049E+00 ( 3.739eV) + 0.1256268E+00 ( 3.419eV) + 0.1167644E+00 ( 3.177eV) + 0.9694468E-01 ( 2.638eV) + 0.4256227E-01 ( 1.158eV) + 0.2215238E-01 ( 0.603eV) + -0.1103605E-03 ( -0.003eV) + -0.6532749E-01 ( -1.778eV) + -0.1182119E+00 ( -3.217eV) + -0.1348227E+00 ( -3.669eV) + -0.1403209E+00 ( -3.818eV) + -0.1638130E+00 ( -4.458eV) + -0.2885135E+00 ( -7.851eV) + -0.3282513E+00 ( -8.932eV) + -0.4916845E+00 ( -13.380eV) + -0.5110811E+00 ( -13.907eV) + + Total PSPW energy : -0.1876238575E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0001, -0.0003, -0.0018 ) au +|mu| = 0.0018 au, 0.0046 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001, -0.0003, -0.0018 ) au +|mu| = 0.0018 au, 0.0046 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.242190E+01 + main loop : 0.519803E+02 + epilogue : 0.333090E-01 + total : 0.544355E+02 + cputime/step: 0.128983E+00 ( 403 evalulations, 177 linesearches) + + +Time spent doing total step + FFTs : 0.413729E+00 0.102662E-02 + dot products : 0.104508E+02 0.259326E-01 + geodesic : 0.124827E+02 0.309745E-01 + ffm_dgemm : 0.159052E+01 0.394671E-02 + fmf_dgemm : 0.678987E+01 0.168483E-01 + m_diagonalize : 0.199758E+00 0.495677E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110464E+01 0.274105E-02 + local pseudopotentials : 0.460863E-03 0.114358E-05 + non-local pseudopotentials : 0.113899E+02 0.282628E-01 + hartree potentials : 0.562108E-01 0.139481E-03 + ion-ion interaction : 0.524175E+01 0.130068E-01 + structure factors : 0.354830E+00 0.880472E-03 + phase factors : 0.612736E-04 0.152044E-06 + masking and packing : 0.136215E+01 0.338003E-02 + queue fft : 0.145939E+02 0.362132E-01 + queue fft (serial) : 0.784922E+01 0.194770E-01 + queue fft (message passing): 0.547334E+01 0.135815E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:15:47 2011 <<< + Line search: + step= 0.87 grad=-1.4D+00 hess=-1.9D-01 energy= -187.623858 mode=negative + new step= 1.73 predicted energy= -189.288169 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:15:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.423 -0.609 0.000 > + a2=< 0.000 9.744 0.000 > + a3=< 1.133 1.113 10.736 > + reciprocal: b1=< 1.159 0.000 -0.122 > + b2=< 0.072 0.645 -0.075 > + b3=< 0.000 0.000 0.585 > + lattice: a= 5.457 b= 9.744 c= 10.853 + alpha= 84.112 beta= 84.706 gamma= 96.408 + omega= 567.3 + + density cutoff= 21.000 fft= 12x 24x 24( 1301 waves 1301 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1301 waves 1301 per task) + ewald summation: cut radius= 1.74 and 8 + madelung= 1.50287834 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:15:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1889415993E+03 -0.22669E-03 0.20040E-01 + 20 -0.1889424563E+03 -0.33955E-04 0.14231E-03 + 30 -0.1889426117E+03 -0.58408E-05 0.13404E-04 + 40 -0.1889426360E+03 -0.69261E-06 0.18280E-05 + 50 -0.1889426384E+03 -0.98615E-07 0.24191E-06 + 60 -0.1889426388E+03 -0.17001E-07 0.43953E-07 + 70 -0.1889426389E+03 -0.32858E-08 0.10752E-07 + 80 -0.1889426389E+03 -0.94667E-09 0.89920E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:16:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1889426389E+03 ( -0.89973E+01/ion) + total orbital energy: 0.2675206217E+02 ( 0.55733E+00/electron) + hartree energy : 0.1032008070E+03 ( 0.21500E+01/electron) + exc-corr energy : -0.5983018855E+02 ( -0.12465E+01/electron) + ion-ion energy : -0.1299981241E+03 ( -0.61904E+01/ion) + + kinetic (planewave) : 0.1903479620E+03 ( 0.39656E+01/electron) + V_local (planewave) : -0.2972375872E+03 ( -0.61924E+01/electron) + V_nl (planewave) : 0.4574492024E+01 ( 0.95302E-01/electron) + V_Coul (planewave) : 0.2064016140E+03 ( 0.43000E+01/electron) + V_xc. (planewave) : -0.7733441851E+02 ( -0.16111E+01/electron) + Virial Coefficient : -0.8594570601E+00 + + orbital energies: + 0.8232950E+00 ( 22.403eV) + 0.7983328E+00 ( 21.724eV) + 0.7870400E+00 ( 21.417eV) + 0.7614558E+00 ( 20.720eV) + 0.7327133E+00 ( 19.938eV) + 0.7198148E+00 ( 19.587eV) + 0.7037322E+00 ( 19.150eV) + 0.6273738E+00 ( 17.072eV) + 0.6224333E+00 ( 16.937eV) + 0.6140501E+00 ( 16.709eV) + 0.6049168E+00 ( 16.461eV) + 0.5858131E+00 ( 15.941eV) + 0.5135502E+00 ( 13.975eV) + 0.5090808E+00 ( 13.853eV) + 0.5087472E+00 ( 13.844eV) + 0.4790157E+00 ( 13.035eV) + 0.4779164E+00 ( 13.005eV) + 0.4599044E+00 ( 12.515eV) + 0.4395821E+00 ( 11.962eV) + 0.4199161E+00 ( 11.427eV) + 0.4142186E+00 ( 11.272eV) + 0.3862969E+00 ( 10.512eV) + 0.3781013E+00 ( 10.289eV) + 0.3105760E+00 ( 8.451eV) + 0.2929852E+00 ( 7.973eV) + 0.2875125E+00 ( 7.824eV) + 0.2556875E+00 ( 6.958eV) + 0.2367442E+00 ( 6.442eV) + 0.1926641E+00 ( 5.243eV) + 0.1904163E+00 ( 5.182eV) + 0.1563260E+00 ( 4.254eV) + 0.1268333E+00 ( 3.451eV) + 0.1255754E+00 ( 3.417eV) + 0.1051384E+00 ( 2.861eV) + 0.9530370E-01 ( 2.593eV) + 0.8022872E-01 ( 2.183eV) + 0.1570837E-01 ( 0.427eV) + -0.3273425E-02 ( -0.089eV) + -0.2027774E-01 ( -0.552eV) + -0.8386990E-01 ( -2.282eV) + -0.1443947E+00 ( -3.929eV) + -0.1606146E+00 ( -4.371eV) + -0.1646281E+00 ( -4.480eV) + -0.1897124E+00 ( -5.162eV) + -0.3125263E+00 ( -8.504eV) + -0.3473485E+00 ( -9.452eV) + -0.5091886E+00 ( -13.856eV) + -0.5271349E+00 ( -14.344eV) + + Total PSPW energy : -0.1889426389E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, -0.0001, -0.0003 ) au +|mu| = 0.0004 au, 0.0009 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, -0.0001, -0.0003 ) au +|mu| = 0.0004 au, 0.0009 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.242712E+01 + main loop : 0.231981E+02 + epilogue : 0.330160E-01 + total : 0.256583E+02 + cputime/step: 0.128166E+00 ( 181 evalulations, 79 linesearches) + + +Time spent doing total step + FFTs : 0.186990E+00 0.103309E-02 + dot products : 0.453134E+01 0.250351E-01 + geodesic : 0.496936E+01 0.274550E-01 + ffm_dgemm : 0.739236E+00 0.408418E-02 + fmf_dgemm : 0.318311E+01 0.175863E-01 + m_diagonalize : 0.894186E-01 0.494026E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.496473E+00 0.274294E-02 + local pseudopotentials : 0.522137E-03 0.288473E-05 + non-local pseudopotentials : 0.543550E+01 0.300304E-01 + hartree potentials : 0.264714E-01 0.146251E-03 + ion-ion interaction : 0.232778E+01 0.128607E-01 + structure factors : 0.165062E+00 0.911944E-03 + phase factors : 0.550747E-04 0.304280E-06 + masking and packing : 0.623966E+00 0.344733E-02 + queue fft : 0.662569E+01 0.366060E-01 + queue fft (serial) : 0.352459E+01 0.194728E-01 + queue fft (message passing): 0.251160E+01 0.138762E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:16:13 2011 <<< + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.65969328 5.07153896 3.12347979 + 2 Si 14.0000 4.89623620 5.17631956 7.61271033 + 3 Si 14.0000 1.66327981 8.31864903 3.12509022 + 4 Si 14.0000 4.89264968 1.92920949 7.61109990 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 3.84491262 8.92822016 10.73554595 + 7 Mg 12.0000 2.71101686 1.31963836 0.00064417 + 8 O 8.0000 1.21296806 8.13967477 1.26257596 + 9 O 8.0000 5.34296143 2.10818375 9.47361416 + 10 O 8.0000 3.90751537 6.20366101 1.20889501 + 11 O 8.0000 2.64841411 4.04419751 9.52729512 + 12 O 8.0000 1.20700254 4.89379747 1.26257596 + 13 O 8.0000 5.34892695 5.35406105 9.47361416 + 14 O 8.0000 0.50222502 9.42428820 3.73726778 + 15 O 8.0000 6.05370446 0.82357032 6.99892234 + 16 O 8.0000 3.21692421 8.94756325 3.75122483 + 17 O 8.0000 3.33900527 1.30029527 6.98496529 + 18 O 8.0000 1.71193830 6.76716285 3.74048864 + 19 O 8.0000 4.84399118 3.48069567 6.99570148 + 20 H 1.0000 4.12922456 6.30650420 2.17944660 + 21 H 1.0000 2.42670493 3.94135432 8.55674353 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.423 -0.609 0.000 > + a2=< 0.000 9.744 0.000 > + a3=< 1.133 1.113 10.736 > + a= 5.457 b= 9.744 c= 10.853 + alpha= 84.112 beta= 84.706 gamma= 96.408 + omega= 567.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.159 0.000 -0.122 > + b2=< 0.072 0.645 -0.075 > + b3=< 0.000 0.000 0.585 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:16:13 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.423 -0.609 0.000 > + a2=< 0.000 9.744 0.000 > + a3=< 1.133 1.113 10.736 > + reciprocal: b1=< 1.159 0.000 -0.122 > + b2=< 0.072 0.645 -0.075 > + b3=< 0.000 0.000 0.585 > + lattice: a= 5.457 b= 9.744 c= 10.853 + alpha= 84.112 beta= 84.706 gamma= 96.408 + omega= 567.3 + + density cutoff= 21.000 fft= 12x 24x 24( 1301 waves 1301 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1301 waves 1301 per task) + ewald summation: cut radius= 1.74 and 8 + madelung= 1.50287834 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:16:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1889426389E+03 -0.52098E-09 0.59795E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:16:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1889426389E+03 ( -0.89973E+01/ion) + total orbital energy: 0.2675206143E+02 ( 0.55733E+00/electron) + hartree energy : 0.1032008062E+03 ( 0.21500E+01/electron) + exc-corr energy : -0.5983018840E+02 ( -0.12465E+01/electron) + ion-ion energy : -0.1299981241E+03 ( -0.61904E+01/ion) + + kinetic (planewave) : 0.1903479610E+03 ( 0.39656E+01/electron) + V_local (planewave) : -0.2972375857E+03 ( -0.61924E+01/electron) + V_nl (planewave) : 0.4574492140E+01 ( 0.95302E-01/electron) + V_Coul (planewave) : 0.2064016124E+03 ( 0.43000E+01/electron) + V_xc. (planewave) : -0.7733441834E+02 ( -0.16111E+01/electron) + Virial Coefficient : -0.8594570633E+00 + + orbital energies: + 0.8232951E+00 ( 22.403eV) + 0.7983328E+00 ( 21.724eV) + 0.7870400E+00 ( 21.417eV) + 0.7614558E+00 ( 20.720eV) + 0.7327133E+00 ( 19.938eV) + 0.7198148E+00 ( 19.587eV) + 0.7037322E+00 ( 19.150eV) + 0.6273738E+00 ( 17.072eV) + 0.6224333E+00 ( 16.937eV) + 0.6140501E+00 ( 16.709eV) + 0.6049168E+00 ( 16.461eV) + 0.5858131E+00 ( 15.941eV) + 0.5135502E+00 ( 13.975eV) + 0.5090808E+00 ( 13.853eV) + 0.5087472E+00 ( 13.844eV) + 0.4790157E+00 ( 13.035eV) + 0.4779164E+00 ( 13.005eV) + 0.4599044E+00 ( 12.515eV) + 0.4395821E+00 ( 11.962eV) + 0.4199161E+00 ( 11.427eV) + 0.4142185E+00 ( 11.272eV) + 0.3862969E+00 ( 10.512eV) + 0.3781012E+00 ( 10.289eV) + 0.3105760E+00 ( 8.451eV) + 0.2929852E+00 ( 7.973eV) + 0.2875125E+00 ( 7.824eV) + 0.2556875E+00 ( 6.958eV) + 0.2367442E+00 ( 6.442eV) + 0.1926641E+00 ( 5.243eV) + 0.1904162E+00 ( 5.182eV) + 0.1563260E+00 ( 4.254eV) + 0.1268332E+00 ( 3.451eV) + 0.1255754E+00 ( 3.417eV) + 0.1051384E+00 ( 2.861eV) + 0.9530367E-01 ( 2.593eV) + 0.8022870E-01 ( 2.183eV) + 0.1570837E-01 ( 0.427eV) + -0.3273447E-02 ( -0.089eV) + -0.2027777E-01 ( -0.552eV) + -0.8386988E-01 ( -2.282eV) + -0.1443947E+00 ( -3.929eV) + -0.1606147E+00 ( -4.371eV) + -0.1646281E+00 ( -4.480eV) + -0.1897124E+00 ( -5.162eV) + -0.3125263E+00 ( -8.504eV) + -0.3473485E+00 ( -9.452eV) + -0.5091886E+00 ( -13.856eV) + -0.5271349E+00 ( -14.344eV) + + Total PSPW energy : -0.1889426389E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, -0.0001, -0.0003 ) au +|mu| = 0.0004 au, 0.0009 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, -0.0001, -0.0003 ) au +|mu| = 0.0004 au, 0.0009 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -4.29708 0.11425 -0.34077 ) + ( 0.70089 -3.29384 -0.39713 ) + ( -0.07934 -0.11686 -2.85003 ) + =================================================== + |S| = 0.61834E+01 + pressure = -.348E+01 au + = -.102E+04 Mbar + = -.102E+06 GPa + = -.101E+10 atm + + + dE/da = -4.34846 + dE/db = -3.29384 + dE/dc = -2.89565 + dE/dalpha = 1.14495 + dE/dbeta = 0.43581 + dE/dgamma = -1.23337 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.219772E+00 + main loop : 0.459909E+01 + epilogue : 0.348799E-01 + total : 0.485374E+01 + cputime/step: 0.114977E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.279381E-01 0.698453E-02 + dot products : 0.263626E+00 0.659065E-01 + geodesic : 0.357656E-01 0.894141E-02 + ffm_dgemm : 0.107009E-01 0.267524E-02 + fmf_dgemm : 0.322282E-01 0.805706E-02 + m_diagonalize : 0.237823E-02 0.594556E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109489E-01 0.273722E-02 + local pseudopotentials : 0.411797E-02 0.102949E-02 + non-local pseudopotentials : 0.441070E+00 0.110268E+00 + hartree potentials : 0.598431E-03 0.149608E-03 + ion-ion interaction : 0.121407E+01 0.303518E+00 + structure factors : 0.254490E-01 0.636226E-02 + phase factors : 0.598431E-04 0.149608E-04 + masking and packing : 0.395315E-01 0.988287E-02 + queue fft : 0.143358E+00 0.358394E-01 + queue fft (serial) : 0.778511E-01 0.194628E-01 + queue fft (message passing): 0.532310E-01 0.133078E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:16:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -188.94263893 -2.7D+00 4.34846 0.77240 0.06424 0.51681 482.2 + + + Restricting large step in mode 64 eval= 4.3D+00 step= 6.9D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.91 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:16:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.434 -0.636 0.000 > + a2=< 0.000 9.818 0.000 > + a3=< 1.202 1.190 10.995 > + reciprocal: b1=< 1.156 0.000 -0.126 > + b2=< 0.075 0.640 -0.077 > + b3=< 0.000 0.000 0.571 > + lattice: a= 5.471 b= 9.818 c= 11.124 + alpha= 83.860 beta= 84.553 gamma= 96.678 + omega= 586.6 + + density cutoff= 21.000 fft= 12x 24x 24( 1353 waves 1353 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1353 waves 1353 per task) + ewald summation: cut radius= 1.74 and 8 + madelung= 1.48908321 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:16:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1902582675E+03 -0.23056E-03 0.21671E-01 + 20 -0.1902591176E+03 -0.33003E-04 0.18221E-03 + 30 -0.1902592670E+03 -0.60463E-05 0.13363E-04 + 40 -0.1902592925E+03 -0.82226E-06 0.22439E-05 + 50 -0.1902592957E+03 -0.12706E-06 0.32424E-06 + 60 -0.1902592961E+03 -0.14482E-07 0.36878E-07 + 70 -0.1902592962E+03 -0.16534E-08 0.35783E-08 + 80 -0.1902592962E+03 -0.77851E-09 0.12526E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:16:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1902592962E+03 ( -0.90600E+01/ion) + total orbital energy: 0.2446021141E+02 ( 0.50959E+00/electron) + hartree energy : 0.1037591212E+03 ( 0.21616E+01/electron) + exc-corr energy : -0.5944608705E+02 ( -0.12385E+01/electron) + ion-ion energy : -0.1283518030E+03 ( -0.61120E+01/ion) + + kinetic (planewave) : 0.1881173200E+03 ( 0.39191E+01/electron) + V_local (planewave) : -0.2985169589E+03 ( -0.62191E+01/electron) + V_nl (planewave) : 0.4179111543E+01 ( 0.87065E-01/electron) + V_Coul (planewave) : 0.2075182425E+03 ( 0.43233E+01/electron) + V_xc. (planewave) : -0.7683750366E+02 ( -0.16008E+01/electron) + Virial Coefficient : -0.8699736345E+00 + + orbital energies: + 0.7896355E+00 ( 21.487eV) + 0.7624760E+00 ( 20.748eV) + 0.7595454E+00 ( 20.668eV) + 0.7298095E+00 ( 19.859eV) + 0.6999893E+00 ( 19.048eV) + 0.6910563E+00 ( 18.805eV) + 0.6696615E+00 ( 18.223eV) + 0.6057426E+00 ( 16.483eV) + 0.6003011E+00 ( 16.335eV) + 0.5915559E+00 ( 16.097eV) + 0.5813738E+00 ( 15.820eV) + 0.5615540E+00 ( 15.281eV) + 0.4863388E+00 ( 13.234eV) + 0.4797687E+00 ( 13.055eV) + 0.4788102E+00 ( 13.029eV) + 0.4566176E+00 ( 12.425eV) + 0.4485400E+00 ( 12.205eV) + 0.4354635E+00 ( 11.850eV) + 0.4140874E+00 ( 11.268eV) + 0.3992768E+00 ( 10.865eV) + 0.3887906E+00 ( 10.580eV) + 0.3624132E+00 ( 9.862eV) + 0.3585821E+00 ( 9.758eV) + 0.2847613E+00 ( 7.749eV) + 0.2649591E+00 ( 7.210eV) + 0.2647046E+00 ( 7.203eV) + 0.2364296E+00 ( 6.434eV) + 0.2170284E+00 ( 5.906eV) + 0.1766774E+00 ( 4.808eV) + 0.1747770E+00 ( 4.756eV) + 0.1369070E+00 ( 3.725eV) + 0.1138860E+00 ( 3.099eV) + 0.1095371E+00 ( 2.981eV) + 0.8600572E-01 ( 2.340eV) + 0.7438189E-01 ( 2.024eV) + 0.6381359E-01 ( 1.736eV) + -0.1217106E-01 ( -0.331eV) + -0.3009026E-01 ( -0.819eV) + -0.4130301E-01 ( -1.124eV) + -0.1046249E+00 ( -2.847eV) + -0.1696592E+00 ( -4.617eV) + -0.1880295E+00 ( -5.117eV) + -0.1896637E+00 ( -5.161eV) + -0.2157680E+00 ( -5.871eV) + -0.3366398E+00 ( -9.161eV) + -0.3670697E+00 ( -9.989eV) + -0.5267891E+00 ( -14.335eV) + -0.5433446E+00 ( -14.785eV) + + Total PSPW energy : -0.1902592962E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.242181E+01 + main loop : 0.220615E+02 + epilogue : 0.325971E-01 + total : 0.245159E+02 + cputime/step: 0.129773E+00 ( 170 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.175826E+00 0.103427E-02 + dot products : 0.430533E+01 0.253255E-01 + geodesic : 0.471334E+01 0.277255E-01 + ffm_dgemm : 0.714351E+00 0.420207E-02 + fmf_dgemm : 0.305968E+01 0.179981E-01 + m_diagonalize : 0.844359E-01 0.496682E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.466167E+00 0.274216E-02 + local pseudopotentials : 0.463963E-03 0.272919E-05 + non-local pseudopotentials : 0.524123E+01 0.308308E-01 + hartree potentials : 0.244265E-01 0.143685E-03 + ion-ion interaction : 0.232575E+01 0.136809E-01 + structure factors : 0.161006E+00 0.947093E-03 + phase factors : 0.569820E-04 0.335188E-06 + masking and packing : 0.581834E+00 0.342255E-02 + queue fft : 0.610397E+01 0.359057E-01 + queue fft (serial) : 0.331782E+01 0.195166E-01 + queue fft (message passing): 0.225177E+01 0.132457E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:16:42 2011 <<< + Line search: + step= 0.91 grad=-1.2D+00 hess=-2.6D-01 energy= -190.259296 mode=negative + new step= 1.82 predicted energy= -192.000926 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:16:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.445 -0.664 0.000 > + a2=< 0.000 9.892 0.000 > + a3=< 1.275 1.269 11.253 > + reciprocal: b1=< 1.154 0.000 -0.131 > + b2=< 0.077 0.635 -0.080 > + b3=< 0.000 0.000 0.558 > + lattice: a= 5.485 b= 9.892 c= 11.396 + alpha= 83.608 beta= 84.401 gamma= 96.949 + omega= 606.1 + + density cutoff= 21.000 fft= 12x 24x 24( 1400 waves 1400 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1400 waves 1400 per task) + ewald summation: cut radius= 1.75 and 8 + madelung= 1.47500086 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:16:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1914844061E+03 -0.19360E-03 0.20687E-01 + 20 -0.1914850777E+03 -0.26770E-04 0.11048E-03 + 30 -0.1914852077E+03 -0.56096E-05 0.12154E-04 + 40 -0.1914852316E+03 -0.72544E-06 0.20614E-05 + 50 -0.1914852344E+03 -0.12125E-06 0.33822E-06 + 60 -0.1914852350E+03 -0.31045E-07 0.64945E-07 + 70 -0.1914852352E+03 -0.11644E-07 0.23480E-07 + 80 -0.1914852353E+03 -0.17661E-08 0.37463E-08 + 90 -0.1914852353E+03 -0.85279E-09 0.25154E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:17:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1914852353E+03 ( -0.91183E+01/ion) + total orbital energy: 0.2226962856E+02 ( 0.46395E+00/electron) + hartree energy : 0.1042859843E+03 ( 0.21726E+01/electron) + exc-corr energy : -0.5907533462E+02 ( -0.12307E+01/electron) + ion-ion energy : -0.1267514890E+03 ( -0.60358E+01/ion) + + kinetic (planewave) : 0.1859906016E+03 ( 0.38748E+01/electron) + V_local (planewave) : -0.2997464513E+03 ( -0.62447E+01/electron) + V_nl (planewave) : 0.3811453731E+01 ( 0.79405E-01/electron) + V_Coul (planewave) : 0.2085719685E+03 ( 0.43452E+01/electron) + V_xc. (planewave) : -0.7635794404E+02 ( -0.15908E+01/electron) + Virial Coefficient : -0.8802647641E+00 + + orbital energies: + 0.7630524E+00 ( 20.764eV) + 0.7379779E+00 ( 20.082eV) + 0.7218784E+00 ( 19.643eV) + 0.6958784E+00 ( 18.936eV) + 0.6716335E+00 ( 18.276eV) + 0.6597430E+00 ( 17.953eV) + 0.6350938E+00 ( 17.282eV) + 0.5856524E+00 ( 15.937eV) + 0.5777585E+00 ( 15.722eV) + 0.5686209E+00 ( 15.473eV) + 0.5597657E+00 ( 15.232eV) + 0.5393747E+00 ( 14.677eV) + 0.4599145E+00 ( 12.515eV) + 0.4521076E+00 ( 12.303eV) + 0.4517759E+00 ( 12.294eV) + 0.4354016E+00 ( 11.848eV) + 0.4223298E+00 ( 11.492eV) + 0.4119241E+00 ( 11.209eV) + 0.3901854E+00 ( 10.618eV) + 0.3790885E+00 ( 10.316eV) + 0.3658379E+00 ( 9.955eV) + 0.3456452E+00 ( 9.406eV) + 0.3308074E+00 ( 9.002eV) + 0.2595931E+00 ( 7.064eV) + 0.2423642E+00 ( 6.595eV) + 0.2368413E+00 ( 6.445eV) + 0.2181721E+00 ( 5.937eV) + 0.1985980E+00 ( 5.404eV) + 0.1619747E+00 ( 4.408eV) + 0.1601133E+00 ( 4.357eV) + 0.1210686E+00 ( 3.294eV) + 0.1027183E+00 ( 2.795eV) + 0.9229563E-01 ( 2.512eV) + 0.6846208E-01 ( 1.863eV) + 0.5461144E-01 ( 1.486eV) + 0.4756691E-01 ( 1.294eV) + -0.3794177E-01 ( -1.032eV) + -0.5692641E-01 ( -1.549eV) + -0.6182049E-01 ( -1.682eV) + -0.1249503E+00 ( -3.400eV) + -0.1929056E+00 ( -5.249eV) + -0.2129827E+00 ( -5.796eV) + -0.2145940E+00 ( -5.839eV) + -0.2404378E+00 ( -6.543eV) + -0.3599933E+00 ( -9.796eV) + -0.3864939E+00 ( -10.517eV) + -0.5434389E+00 ( -14.788eV) + -0.5585275E+00 ( -15.198eV) + + Total PSPW energy : -0.1914852353E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.242170E+01 + main loop : 0.246080E+02 + epilogue : 0.331459E-01 + total : 0.270628E+02 + cputime/step: 0.130894E+00 ( 188 evalulations, 82 linesearches) + + +Time spent doing total step + FFTs : 0.193495E+00 0.102923E-02 + dot products : 0.488251E+01 0.259708E-01 + geodesic : 0.524142E+01 0.278799E-01 + ffm_dgemm : 0.820045E+00 0.436194E-02 + fmf_dgemm : 0.343502E+01 0.182714E-01 + m_diagonalize : 0.923743E-01 0.491353E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.515208E+00 0.274047E-02 + local pseudopotentials : 0.493050E-03 0.262260E-05 + non-local pseudopotentials : 0.583978E+01 0.310626E-01 + hartree potentials : 0.269711E-01 0.143463E-03 + ion-ion interaction : 0.261524E+01 0.139109E-01 + structure factors : 0.186445E+00 0.991727E-03 + phase factors : 0.557899E-04 0.296755E-06 + masking and packing : 0.656180E+00 0.349032E-02 + queue fft : 0.682106E+01 0.362822E-01 + queue fft (serial) : 0.369028E+01 0.196292E-01 + queue fft (message passing): 0.253853E+01 0.135028E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:17:09 2011 <<< + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.70640168 5.17818434 3.27380134 + 2 Si 14.0000 5.01352389 5.31933417 7.97908195 + 3 Si 14.0000 1.71002335 8.47491936 3.27548927 + 4 Si 14.0000 5.00990222 2.02259915 7.97739402 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 3.99791969 9.18029493 11.25220812 + 7 Mg 12.0000 2.72200589 1.31722358 0.00067517 + 8 O 8.0000 1.23404425 8.27134662 1.32333907 + 9 O 8.0000 5.48588133 2.22617189 9.92954421 + 10 O 8.0000 3.93881842 6.28254493 1.26707466 + 11 O 8.0000 2.78110716 4.21497358 9.98580863 + 12 O 8.0000 1.22805456 4.97590520 1.32333907 + 13 O 8.0000 5.49187101 5.52161331 9.92954421 + 14 O 8.0000 0.55210273 9.61555458 3.91712867 + 15 O 8.0000 6.16782284 0.88196393 7.33575462 + 16 O 8.0000 3.27797629 9.10910950 3.93175742 + 17 O 8.0000 3.44194929 1.38840901 7.32112587 + 18 O 8.0000 1.76675710 6.90777670 3.92050454 + 19 O 8.0000 4.95316848 3.58974181 7.33237875 + 20 H 1.0000 4.17385036 6.39846067 2.28433531 + 21 H 1.0000 2.54607521 4.09905784 8.96854798 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.445 -0.664 0.000 > + a2=< 0.000 9.892 0.000 > + a3=< 1.275 1.269 11.253 > + a= 5.485 b= 9.892 c= 11.396 + alpha= 83.608 beta= 84.401 gamma= 96.949 + omega= 606.1 + + reciprocal lattice vectors in a.u. + + b1=< 1.154 0.000 -0.131 > + b2=< 0.077 0.635 -0.080 > + b3=< 0.000 0.000 0.558 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:17:09 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.445 -0.664 0.000 > + a2=< 0.000 9.892 0.000 > + a3=< 1.275 1.269 11.253 > + reciprocal: b1=< 1.154 0.000 -0.131 > + b2=< 0.077 0.635 -0.080 > + b3=< 0.000 0.000 0.558 > + lattice: a= 5.485 b= 9.892 c= 11.396 + alpha= 83.608 beta= 84.401 gamma= 96.949 + omega= 606.1 + + density cutoff= 21.000 fft= 12x 24x 24( 1400 waves 1400 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1400 waves 1400 per task) + ewald summation: cut radius= 1.75 and 8 + madelung= 1.47500086 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:17:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1914852353E+03 -0.44693E-09 0.47451E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:17:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1914852353E+03 ( -0.91183E+01/ion) + total orbital energy: 0.2226962829E+02 ( 0.46395E+00/electron) + hartree energy : 0.1042859840E+03 ( 0.21726E+01/electron) + exc-corr energy : -0.5907533455E+02 ( -0.12307E+01/electron) + ion-ion energy : -0.1267514890E+03 ( -0.60358E+01/ion) + + kinetic (planewave) : 0.1859906016E+03 ( 0.38748E+01/electron) + V_local (planewave) : -0.2997464505E+03 ( -0.62447E+01/electron) + V_nl (planewave) : 0.3811453176E+01 ( 0.79405E-01/electron) + V_Coul (planewave) : 0.2085719680E+03 ( 0.43452E+01/electron) + V_xc. (planewave) : -0.7635794394E+02 ( -0.15908E+01/electron) + Virial Coefficient : -0.8802647655E+00 + + orbital energies: + 0.7630524E+00 ( 20.764eV) + 0.7379779E+00 ( 20.082eV) + 0.7218784E+00 ( 19.643eV) + 0.6958784E+00 ( 18.936eV) + 0.6716335E+00 ( 18.276eV) + 0.6597430E+00 ( 17.953eV) + 0.6350939E+00 ( 17.282eV) + 0.5856524E+00 ( 15.937eV) + 0.5777585E+00 ( 15.722eV) + 0.5686209E+00 ( 15.473eV) + 0.5597657E+00 ( 15.232eV) + 0.5393747E+00 ( 14.677eV) + 0.4599145E+00 ( 12.515eV) + 0.4521076E+00 ( 12.303eV) + 0.4517759E+00 ( 12.294eV) + 0.4354016E+00 ( 11.848eV) + 0.4223298E+00 ( 11.492eV) + 0.4119241E+00 ( 11.209eV) + 0.3901854E+00 ( 10.618eV) + 0.3790885E+00 ( 10.316eV) + 0.3658379E+00 ( 9.955eV) + 0.3456452E+00 ( 9.406eV) + 0.3308074E+00 ( 9.002eV) + 0.2595931E+00 ( 7.064eV) + 0.2423642E+00 ( 6.595eV) + 0.2368413E+00 ( 6.445eV) + 0.2181721E+00 ( 5.937eV) + 0.1985980E+00 ( 5.404eV) + 0.1619747E+00 ( 4.408eV) + 0.1601132E+00 ( 4.357eV) + 0.1210686E+00 ( 3.294eV) + 0.1027182E+00 ( 2.795eV) + 0.9229563E-01 ( 2.512eV) + 0.6846208E-01 ( 1.863eV) + 0.5461140E-01 ( 1.486eV) + 0.4756688E-01 ( 1.294eV) + -0.3794177E-01 ( -1.032eV) + -0.5692642E-01 ( -1.549eV) + -0.6182052E-01 ( -1.682eV) + -0.1249503E+00 ( -3.400eV) + -0.1929056E+00 ( -5.249eV) + -0.2129827E+00 ( -5.796eV) + -0.2145940E+00 ( -5.839eV) + -0.2404378E+00 ( -6.543eV) + -0.3599934E+00 ( -9.796eV) + -0.3864939E+00 ( -10.517eV) + -0.5434388E+00 ( -14.788eV) + -0.5585275E+00 ( -15.198eV) + + Total PSPW energy : -0.1914852353E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -3.94390 0.07364 -0.25879 ) + ( 0.63343 -3.02187 -0.33869 ) + ( 0.00104 -0.09166 -2.28886 ) + =================================================== + |S| = 0.55246E+01 + pressure = -.308E+01 au + = -.908E+03 Mbar + = -.908E+05 GPa + = -.896E+09 atm + + + dE/da = -3.99156 + dE/db = -3.02187 + dE/dc = -2.32683 + dE/dalpha = 0.91250 + dE/dbeta = -0.00575 + dE/dgamma = -0.83118 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.219789E+00 + main loop : 0.463360E+01 + epilogue : 0.331252E-01 + total : 0.488652E+01 + cputime/step: 0.115840E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.282023E-01 0.705057E-02 + dot products : 0.283504E+00 0.708760E-01 + geodesic : 0.372207E-01 0.930518E-02 + ffm_dgemm : 0.114191E-01 0.285476E-02 + fmf_dgemm : 0.340023E-01 0.850058E-02 + m_diagonalize : 0.239778E-02 0.599444E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109761E-01 0.274402E-02 + local pseudopotentials : 0.402403E-02 0.100601E-02 + non-local pseudopotentials : 0.465673E+00 0.116418E+00 + hartree potentials : 0.575781E-03 0.143945E-03 + ion-ion interaction : 0.121030E+01 0.302576E+00 + structure factors : 0.275247E-01 0.688118E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.398755E-01 0.996888E-02 + queue fft : 0.146580E+00 0.366451E-01 + queue fft (serial) : 0.785570E-01 0.196393E-01 + queue fft (message passing): 0.554798E-01 0.138699E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:17:14 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -191.48523526 -2.5D+00 3.99156 0.68103 0.06785 0.54265 538.7 + + + Restricting large step in mode 64 eval= 3.1D+00 step= 7.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.96 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:17:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 12x 24x 24 --> 12x 24x 28 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.458 -0.684 0.000 > + a2=< 0.000 10.002 0.000 > + a3=< 1.318 1.344 11.528 > + reciprocal: b1=< 1.151 0.000 -0.132 > + b2=< 0.079 0.628 -0.082 > + b3=< 0.000 0.000 0.545 > + lattice: a= 5.500 b= 10.002 c= 11.681 + alpha= 83.395 beta= 84.396 gamma= 97.144 + omega= 629.3 + + density cutoff= 21.000 fft= 12x 24x 28( 1443 waves 1443 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1443 waves 1443 per task) + ewald summation: cut radius= 1.75 and 8 + madelung= 1.45869816 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:17:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1927238351E+03 -0.18925E-03 0.21756E-01 + 20 -0.1927245038E+03 -0.25716E-04 0.11745E-03 + 30 -0.1927246189E+03 -0.42878E-05 0.10604E-04 + 40 -0.1927246366E+03 -0.57968E-06 0.14045E-05 + 50 -0.1927246390E+03 -0.93809E-07 0.27851E-06 + 60 -0.1927246394E+03 -0.23168E-07 0.39859E-07 + 70 -0.1927246396E+03 -0.12732E-07 0.22382E-07 + 80 -0.1927246397E+03 -0.21948E-08 0.53554E-08 + 90 -0.1927246397E+03 -0.99028E-09 0.13803E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:17:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1927246397E+03 ( -0.91774E+01/ion) + total orbital energy: 0.1988441925E+02 ( 0.41426E+00/electron) + hartree energy : 0.1049943771E+03 ( 0.21874E+01/electron) + exc-corr energy : -0.5866022722E+02 ( -0.12221E+01/electron) + ion-ion energy : -0.1247758345E+03 ( -0.59417E+01/ion) + + kinetic (planewave) : 0.1835369338E+03 ( 0.38237E+01/electron) + V_local (planewave) : -0.3013122556E+03 ( -0.62773E+01/electron) + V_nl (planewave) : 0.3492366771E+01 ( 0.72758E-01/electron) + V_Coul (planewave) : 0.2099887542E+03 ( 0.43748E+01/electron) + V_xc. (planewave) : -0.7582137995E+02 ( -0.15796E+01/electron) + Virial Coefficient : -0.8916598483E+00 + + orbital energies: + 0.7336055E+00 ( 19.963eV) + 0.7087445E+00 ( 19.286eV) + 0.6878433E+00 ( 18.717eV) + 0.6566753E+00 ( 17.869eV) + 0.6412874E+00 ( 17.450eV) + 0.6273525E+00 ( 17.071eV) + 0.5983441E+00 ( 16.282eV) + 0.5613290E+00 ( 15.275eV) + 0.5522523E+00 ( 15.028eV) + 0.5421460E+00 ( 14.753eV) + 0.5331019E+00 ( 14.507eV) + 0.5128692E+00 ( 13.956eV) + 0.4326167E+00 ( 11.772eV) + 0.4231167E+00 ( 11.514eV) + 0.4226060E+00 ( 11.500eV) + 0.4088969E+00 ( 11.127eV) + 0.3929378E+00 ( 10.692eV) + 0.3833506E+00 ( 10.432eV) + 0.3665075E+00 ( 9.973eV) + 0.3576035E+00 ( 9.731eV) + 0.3386518E+00 ( 9.215eV) + 0.3255616E+00 ( 8.859eV) + 0.3024752E+00 ( 8.231eV) + 0.2335409E+00 ( 6.355eV) + 0.2200348E+00 ( 5.987eV) + 0.2097777E+00 ( 5.708eV) + 0.1977445E+00 ( 5.381eV) + 0.1792845E+00 ( 4.879eV) + 0.1456583E+00 ( 3.964eV) + 0.1430452E+00 ( 3.892eV) + 0.1053455E+00 ( 2.867eV) + 0.9081924E-01 ( 2.471eV) + 0.7487037E-01 ( 2.037eV) + 0.5128964E-01 ( 1.396eV) + 0.3338480E-01 ( 0.908eV) + 0.2902629E-01 ( 0.790eV) + -0.6562482E-01 ( -1.786eV) + -0.8394283E-01 ( -2.284eV) + -0.8664162E-01 ( -2.358eV) + -0.1481275E+00 ( -4.031eV) + -0.2185491E+00 ( -5.947eV) + -0.2387526E+00 ( -6.497eV) + -0.2438204E+00 ( -6.635eV) + -0.2676422E+00 ( -7.283eV) + -0.3849677E+00 ( -10.476eV) + -0.4079703E+00 ( -11.102eV) + -0.5608131E+00 ( -15.261eV) + -0.5746353E+00 ( -15.637eV) + + Total PSPW energy : -0.1927246397E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.281258E+01 + main loop : 0.278761E+02 + epilogue : 0.350890E-01 + total : 0.307238E+02 + cputime/step: 0.146717E+00 ( 190 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.244828E+00 0.128857E-02 + dot products : 0.518789E+01 0.273047E-01 + geodesic : 0.558241E+01 0.293811E-01 + ffm_dgemm : 0.866479E+00 0.456041E-02 + fmf_dgemm : 0.367380E+01 0.193358E-01 + m_diagonalize : 0.956452E-01 0.503396E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.607250E+00 0.319606E-02 + local pseudopotentials : 0.517845E-03 0.272550E-05 + non-local pseudopotentials : 0.628616E+01 0.330850E-01 + hartree potentials : 0.284855E-01 0.149924E-03 + ion-ion interaction : 0.261311E+01 0.137532E-01 + structure factors : 0.195509E+00 0.102899E-02 + phase factors : 0.610352E-04 0.321238E-06 + masking and packing : 0.734395E+00 0.386524E-02 + queue fft : 0.887069E+01 0.466879E-01 + queue fft (serial) : 0.520632E+01 0.274017E-01 + queue fft (message passing): 0.297901E+01 0.156790E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:17:45 2011 <<< + Line search: + step= 0.96 grad=-1.1D+00 hess=-2.0D-01 energy= -192.724640 mode=negative + new step= 1.91 predicted energy= -194.323810 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:17:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.470 -0.705 0.000 > + a2=< 0.000 10.111 0.000 > + a3=< 1.362 1.421 11.803 > + reciprocal: b1=< 1.149 0.000 -0.133 > + b2=< 0.080 0.621 -0.084 > + b3=< 0.000 0.000 0.532 > + lattice: a= 5.515 b= 10.111 c= 11.965 + alpha= 83.182 beta= 84.392 gamma= 97.339 + omega= 652.8 + + density cutoff= 21.000 fft= 12x 24x 28( 1505 waves 1505 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1505 waves 1505 per task) + ewald summation: cut radius= 1.76 and 8 + madelung= 1.44215363 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:17:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1939074501E+03 -0.17288E-03 0.22544E-01 + 20 -0.1939080313E+03 -0.24056E-04 0.99954E-04 + 30 -0.1939081415E+03 -0.41676E-05 0.12075E-04 + 40 -0.1939081577E+03 -0.52143E-06 0.14727E-05 + 50 -0.1939081603E+03 -0.14699E-06 0.32725E-06 + 60 -0.1939081614E+03 -0.92107E-07 0.15943E-06 + 70 -0.1939081620E+03 -0.29740E-07 0.98985E-07 + 80 -0.1939081621E+03 -0.41689E-08 0.82750E-08 + 90 -0.1939081621E+03 -0.99381E-09 0.50459E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:18:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1939081621E+03 ( -0.92337E+01/ion) + total orbital energy: 0.1760824587E+02 ( 0.36684E+00/electron) + hartree energy : 0.1057108208E+03 ( 0.22023E+01/electron) + exc-corr energy : -0.5826074393E+02 ( -0.12138E+01/electron) + ion-ion energy : -0.1228499741E+03 ( -0.58500E+01/ion) + + kinetic (planewave) : 0.1812970611E+03 ( 0.37770E+01/electron) + V_local (planewave) : -0.3029177839E+03 ( -0.63108E+01/electron) + V_nl (planewave) : 0.3112457951E+01 ( 0.64843E-01/electron) + V_Coul (planewave) : 0.2114216415E+03 ( 0.44046E+01/electron) + V_xc. (planewave) : -0.7530513080E+02 ( -0.15689E+01/electron) + Virial Coefficient : -0.9028762752E+00 + + orbital energies: + 0.7058615E+00 ( 19.208eV) + 0.6801256E+00 ( 18.507eV) + 0.6569625E+00 ( 17.877eV) + 0.6157561E+00 ( 16.756eV) + 0.6129158E+00 ( 16.678eV) + 0.5964598E+00 ( 16.231eV) + 0.5631687E+00 ( 15.325eV) + 0.5375656E+00 ( 14.628eV) + 0.5266877E+00 ( 14.332eV) + 0.5164823E+00 ( 14.054eV) + 0.5085626E+00 ( 13.839eV) + 0.4885092E+00 ( 13.293eV) + 0.4074103E+00 ( 11.086eV) + 0.3995290E+00 ( 10.872eV) + 0.3949656E+00 ( 10.748eV) + 0.3824594E+00 ( 10.407eV) + 0.3665029E+00 ( 9.973eV) + 0.3565817E+00 ( 9.703eV) + 0.3444945E+00 ( 9.374eV) + 0.3366595E+00 ( 9.161eV) + 0.3151262E+00 ( 8.575eV) + 0.3018459E+00 ( 8.214eV) + 0.2727806E+00 ( 7.423eV) + 0.2081485E+00 ( 5.664eV) + 0.1986095E+00 ( 5.404eV) + 0.1843922E+00 ( 5.018eV) + 0.1777601E+00 ( 4.837eV) + 0.1602721E+00 ( 4.361eV) + 0.1298116E+00 ( 3.532eV) + 0.1267339E+00 ( 3.449eV) + 0.9145453E-01 ( 2.489eV) + 0.7969501E-01 ( 2.169eV) + 0.5764908E-01 ( 1.569eV) + 0.3482604E-01 ( 0.948eV) + 0.1227997E-01 ( 0.334eV) + 0.1072064E-01 ( 0.292eV) + -0.9122180E-01 ( -2.482eV) + -0.1063500E+00 ( -2.894eV) + -0.1147522E+00 ( -3.123eV) + -0.1692389E+00 ( -4.605eV) + -0.2420570E+00 ( -6.587eV) + -0.2625913E+00 ( -7.146eV) + -0.2717328E+00 ( -7.394eV) + -0.2933528E+00 ( -7.983eV) + -0.4092673E+00 ( -11.137eV) + -0.4291745E+00 ( -11.679eV) + -0.5766050E+00 ( -15.690eV) + -0.5892996E+00 ( -16.036eV) + + Total PSPW energy : -0.1939081621E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.279311E+01 + main loop : 0.293094E+02 + epilogue : 0.359831E-01 + total : 0.321384E+02 + cputime/step: 0.151079E+00 ( 194 evalulations, 87 linesearches) + + +Time spent doing total step + FFTs : 0.250228E+00 0.128984E-02 + dot products : 0.566375E+01 0.291946E-01 + geodesic : 0.610769E+01 0.314830E-01 + ffm_dgemm : 0.947841E+00 0.488578E-02 + fmf_dgemm : 0.396432E+01 0.204346E-01 + m_diagonalize : 0.996032E-01 0.513418E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.619739E+00 0.319453E-02 + local pseudopotentials : 0.555038E-03 0.286102E-05 + non-local pseudopotentials : 0.666125E+01 0.343364E-01 + hartree potentials : 0.301549E-01 0.155438E-03 + ion-ion interaction : 0.261095E+01 0.134585E-01 + structure factors : 0.206079E+00 0.106227E-02 + phase factors : 0.548363E-04 0.282661E-06 + masking and packing : 0.757520E+00 0.390474E-02 + queue fft : 0.909815E+01 0.468977E-01 + queue fft (serial) : 0.532124E+01 0.274291E-01 + queue fft (message passing): 0.307116E+01 0.158307E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:18:17 2011 <<< + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.73792277 5.32230413 3.43371161 + 2 Si 14.0000 5.09427803 5.50495066 8.36882375 + 3 Si 14.0000 1.74157329 8.69197100 3.43548199 + 4 Si 14.0000 5.09062750 2.13528379 8.36705337 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.09767464 9.49401874 11.80182721 + 7 Mg 12.0000 2.73452615 1.33323605 0.00070815 + 8 O 8.0000 1.24928825 8.46364997 1.38797816 + 9 O 8.0000 5.58291254 2.36360482 10.41455720 + 10 O 8.0000 3.96609169 6.41715107 1.32896548 + 11 O 8.0000 2.86610910 4.41010372 10.47356988 + 12 O 8.0000 1.24327103 5.09533624 1.38797816 + 13 O 8.0000 5.58892976 5.73191855 10.41455720 + 14 O 8.0000 0.58296889 9.87083565 4.10846256 + 15 O 8.0000 6.24923190 0.95641915 7.69407280 + 16 O 8.0000 3.32148141 9.34020260 4.12380586 + 17 O 8.0000 3.51071938 1.48705219 7.67872951 + 18 O 8.0000 1.80323248 7.09733456 4.11200332 + 19 O 8.0000 5.02896832 3.72992024 7.69053204 + 20 H 1.0000 4.20956084 6.54624337 2.39591468 + 21 H 1.0000 2.62263995 4.28101142 9.40662068 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.470 -0.705 0.000 > + a2=< 0.000 10.111 0.000 > + a3=< 1.362 1.421 11.803 > + a= 5.515 b= 10.111 c= 11.965 + alpha= 83.182 beta= 84.392 gamma= 97.339 + omega= 652.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.149 0.000 -0.133 > + b2=< 0.080 0.621 -0.084 > + b3=< 0.000 0.000 0.532 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:18:17 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.470 -0.705 0.000 > + a2=< 0.000 10.111 0.000 > + a3=< 1.362 1.421 11.803 > + reciprocal: b1=< 1.149 0.000 -0.133 > + b2=< 0.080 0.621 -0.084 > + b3=< 0.000 0.000 0.532 > + lattice: a= 5.515 b= 10.111 c= 11.965 + alpha= 83.182 beta= 84.392 gamma= 97.339 + omega= 652.8 + + density cutoff= 21.000 fft= 12x 24x 28( 1505 waves 1505 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1505 waves 1505 per task) + ewald summation: cut radius= 1.76 and 8 + madelung= 1.44215363 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:18:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1939081621E+03 -0.43508E-09 0.38581E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:18:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1939081621E+03 ( -0.92337E+01/ion) + total orbital energy: 0.1760824695E+02 ( 0.36684E+00/electron) + hartree energy : 0.1057108219E+03 ( 0.22023E+01/electron) + exc-corr energy : -0.5826074396E+02 ( -0.12138E+01/electron) + ion-ion energy : -0.1228499741E+03 ( -0.58500E+01/ion) + + kinetic (planewave) : 0.1812970612E+03 ( 0.37770E+01/electron) + V_local (planewave) : -0.3029177854E+03 ( -0.63108E+01/electron) + V_nl (planewave) : 0.3112458277E+01 ( 0.64843E-01/electron) + V_Coul (planewave) : 0.2114216437E+03 ( 0.44046E+01/electron) + V_xc. (planewave) : -0.7530513084E+02 ( -0.15689E+01/electron) + Virial Coefficient : -0.9028762693E+00 + + orbital energies: + 0.7058615E+00 ( 19.208eV) + 0.6801256E+00 ( 18.507eV) + 0.6569625E+00 ( 17.877eV) + 0.6157562E+00 ( 16.756eV) + 0.6129158E+00 ( 16.678eV) + 0.5964597E+00 ( 16.231eV) + 0.5631687E+00 ( 15.325eV) + 0.5375656E+00 ( 14.628eV) + 0.5266877E+00 ( 14.332eV) + 0.5164824E+00 ( 14.054eV) + 0.5085626E+00 ( 13.839eV) + 0.4885092E+00 ( 13.293eV) + 0.4074103E+00 ( 11.086eV) + 0.3995290E+00 ( 10.872eV) + 0.3949656E+00 ( 10.748eV) + 0.3824594E+00 ( 10.407eV) + 0.3665029E+00 ( 9.973eV) + 0.3565817E+00 ( 9.703eV) + 0.3444946E+00 ( 9.374eV) + 0.3366595E+00 ( 9.161eV) + 0.3151262E+00 ( 8.575eV) + 0.3018460E+00 ( 8.214eV) + 0.2727806E+00 ( 7.423eV) + 0.2081485E+00 ( 5.664eV) + 0.1986095E+00 ( 5.404eV) + 0.1843922E+00 ( 5.018eV) + 0.1777601E+00 ( 4.837eV) + 0.1602721E+00 ( 4.361eV) + 0.1298116E+00 ( 3.532eV) + 0.1267339E+00 ( 3.449eV) + 0.9145453E-01 ( 2.489eV) + 0.7969502E-01 ( 2.169eV) + 0.5764909E-01 ( 1.569eV) + 0.3482605E-01 ( 0.948eV) + 0.1227996E-01 ( 0.334eV) + 0.1072064E-01 ( 0.292eV) + -0.9122180E-01 ( -2.482eV) + -0.1063500E+00 ( -2.894eV) + -0.1147522E+00 ( -3.123eV) + -0.1692388E+00 ( -4.605eV) + -0.2420570E+00 ( -6.587eV) + -0.2625913E+00 ( -7.146eV) + -0.2717328E+00 ( -7.394eV) + -0.2933528E+00 ( -7.983eV) + -0.4092673E+00 ( -11.137eV) + -0.4291745E+00 ( -11.679eV) + -0.5766050E+00 ( -15.690eV) + -0.5892996E+00 ( -16.036eV) + + Total PSPW energy : -0.1939081621E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -3.56824 0.04833 -0.18379 ) + ( 0.56890 -2.68788 -0.27189 ) + ( 0.04793 -0.06324 -1.78516 ) + =================================================== + |S| = 0.48563E+01 + pressure = -.268E+01 au + = -.789E+03 Mbar + = -.789E+05 GPa + = -.778E+09 atm + + + dE/da = -3.61168 + dE/db = -2.68788 + dE/dc = -1.81405 + dE/dalpha = 0.64366 + dE/dbeta = -0.26673 + dE/dgamma = -0.56246 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.221767E+00 + main loop : 0.513808E+01 + epilogue : 0.354939E-01 + total : 0.539534E+01 + cputime/step: 0.128452E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.358396E-01 0.895989E-02 + dot products : 0.299292E+00 0.748230E-01 + geodesic : 0.397410E-01 0.993526E-02 + ffm_dgemm : 0.123377E-01 0.308442E-02 + fmf_dgemm : 0.367901E-01 0.919753E-02 + m_diagonalize : 0.244284E-02 0.610709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127890E-01 0.319725E-02 + local pseudopotentials : 0.444317E-02 0.111079E-02 + non-local pseudopotentials : 0.498030E+00 0.124507E+00 + hartree potentials : 0.602722E-03 0.150681E-03 + ion-ion interaction : 0.120794E+01 0.301985E+00 + structure factors : 0.289707E-01 0.724268E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.420098E-01 0.105025E-01 + queue fft : 0.186239E+00 0.465598E-01 + queue fft (serial) : 0.109597E+00 0.273992E-01 + queue fft (message passing): 0.623727E-01 0.155932E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:18:22 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -193.90816211 -2.4D+00 3.61168 0.59419 0.07358 0.56978 607.0 + + + Restricting large step in mode 64 eval= 2.6D+00 step= 7.1D-01 new= 3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:18:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.484 -0.720 0.000 > + a2=< 0.000 10.305 0.000 > + a3=< 1.384 1.490 12.092 > + reciprocal: b1=< 1.146 0.000 -0.131 > + b2=< 0.080 0.610 -0.084 > + b3=< 0.000 0.000 0.520 > + lattice: a= 5.531 b= 10.305 c= 12.262 + alpha= 83.020 beta= 84.484 gamma= 97.481 + omega= 683.4 + + density cutoff= 21.000 fft= 12x 24x 28( 1586 waves 1586 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1586 waves 1586 per task) + ewald summation: cut radius= 1.76 and 8 + madelung= 1.42223335 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:18:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1953377802E+03 -0.19675E-03 0.32037E-01 + 20 -0.1953384833E+03 -0.30104E-04 0.13557E-03 + 30 -0.1953386158E+03 -0.44071E-05 0.16440E-04 + 40 -0.1953386293E+03 -0.34819E-06 0.12959E-05 + 50 -0.1953386309E+03 -0.84712E-07 0.14910E-06 + 60 -0.1953386315E+03 -0.45070E-07 0.53228E-07 + 70 -0.1953386318E+03 -0.27549E-07 0.84542E-07 + 80 -0.1953386320E+03 -0.78217E-08 0.17315E-07 + 90 -0.1953386320E+03 -0.11212E-08 0.23572E-08 + 100 -0.1953386320E+03 -0.85565E-09 0.50084E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:18:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1953386320E+03 ( -0.93018E+01/ion) + total orbital energy: 0.1492047498E+02 ( 0.31084E+00/electron) + hartree energy : 0.1068888634E+03 ( 0.22269E+01/electron) + exc-corr energy : -0.5779046266E+02 ( -0.12040E+01/electron) + ion-ion energy : -0.1202783619E+03 ( -0.57275E+01/ion) + + kinetic (planewave) : 0.1787339830E+03 ( 0.37236E+01/electron) + V_local (planewave) : -0.3054907975E+03 ( -0.63644E+01/electron) + V_nl (planewave) : 0.2598143695E+01 ( 0.54128E-01/electron) + V_Coul (planewave) : 0.2137777267E+03 ( 0.44537E+01/electron) + V_xc. (planewave) : -0.7469858092E+02 ( -0.15562E+01/electron) + Virial Coefficient : -0.9165213312E+00 + + orbital energies: + 0.6697302E+00 ( 18.224eV) + 0.6427453E+00 ( 17.490eV) + 0.6211470E+00 ( 16.902eV) + 0.5787725E+00 ( 15.749eV) + 0.5742407E+00 ( 15.626eV) + 0.5602696E+00 ( 15.246eV) + 0.5272247E+00 ( 14.347eV) + 0.5050975E+00 ( 13.745eV) + 0.4952928E+00 ( 13.478eV) + 0.4847596E+00 ( 13.191eV) + 0.4774095E+00 ( 12.991eV) + 0.4581814E+00 ( 12.468eV) + 0.3790904E+00 ( 10.316eV) + 0.3714240E+00 ( 10.107eV) + 0.3644653E+00 ( 9.918eV) + 0.3490473E+00 ( 9.498eV) + 0.3357187E+00 ( 9.135eV) + 0.3197819E+00 ( 8.702eV) + 0.3193311E+00 ( 8.690eV) + 0.3117873E+00 ( 8.484eV) + 0.2891088E+00 ( 7.867eV) + 0.2705054E+00 ( 7.361eV) + 0.2381011E+00 ( 6.479eV) + 0.1781963E+00 ( 4.849eV) + 0.1759208E+00 ( 4.787eV) + 0.1570039E+00 ( 4.272eV) + 0.1525000E+00 ( 4.150eV) + 0.1385188E+00 ( 3.769eV) + 0.1106645E+00 ( 3.011eV) + 0.1052011E+00 ( 2.863eV) + 0.7548790E-01 ( 2.054eV) + 0.6607235E-01 ( 1.798eV) + 0.3804685E-01 ( 1.035eV) + 0.1723792E-01 ( 0.469eV) + -0.1277051E-01 ( -0.348eV) + -0.1286900E-01 ( -0.350eV) + -0.1200632E+00 ( -3.267eV) + -0.1323491E+00 ( -3.601eV) + -0.1453885E+00 ( -3.956eV) + -0.1932782E+00 ( -5.259eV) + -0.2692425E+00 ( -7.327eV) + -0.2904278E+00 ( -7.903eV) + -0.3054997E+00 ( -8.313eV) + -0.3242999E+00 ( -8.825eV) + -0.4372507E+00 ( -11.898eV) + -0.4542749E+00 ( -12.362eV) + -0.5943433E+00 ( -16.173eV) + -0.6057877E+00 ( -16.484eV) + + Total PSPW energy : -0.1953386320E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.278648E+01 + main loop : 0.331150E+02 + epilogue : 0.354290E-01 + total : 0.359369E+02 + cputime/step: 0.159207E+00 ( 208 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.268559E+00 0.129115E-02 + dot products : 0.676595E+01 0.325286E-01 + geodesic : 0.691801E+01 0.332597E-01 + ffm_dgemm : 0.104576E+01 0.502768E-02 + fmf_dgemm : 0.451054E+01 0.216853E-01 + m_diagonalize : 0.103472E+00 0.497459E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.664943E+00 0.319684E-02 + local pseudopotentials : 0.550985E-03 0.264897E-05 + non-local pseudopotentials : 0.818842E+01 0.393674E-01 + hartree potentials : 0.315824E-01 0.151838E-03 + ion-ion interaction : 0.289797E+01 0.139325E-01 + structure factors : 0.240265E+00 0.115512E-02 + phase factors : 0.610352E-04 0.293438E-06 + masking and packing : 0.834107E+00 0.401013E-02 + queue fft : 0.981240E+01 0.471750E-01 + queue fft (serial) : 0.571086E+01 0.274561E-01 + queue fft (message passing): 0.333308E+01 0.160244E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:18:58 2011 <<< + Line search: + step= 1.00 grad=-1.1D+00 hess=-3.1D-01 energy= -195.338632 mode=negative + new step= 2.00 predicted energy= -197.392565 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:18:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.498 -0.736 0.000 > + a2=< 0.000 10.499 0.000 > + a3=< 1.406 1.561 12.381 > + reciprocal: b1=< 1.143 0.000 -0.130 > + b2=< 0.080 0.598 -0.085 > + b3=< 0.000 0.000 0.508 > + lattice: a= 5.547 b= 10.499 c= 12.558 + alpha= 82.858 beta= 84.577 gamma= 97.623 + omega= 714.6 + + density cutoff= 21.000 fft= 12x 24x 28( 1646 waves 1646 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1646 waves 1646 per task) + ewald summation: cut radius= 1.77 and 8 + madelung= 1.40210323 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:19:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1965353358E+03 -0.17499E-03 0.26844E-01 + 20 -0.1965359175E+03 -0.22926E-04 0.91393E-04 + 30 -0.1965360163E+03 -0.33521E-05 0.11809E-04 + 40 -0.1965360272E+03 -0.29554E-06 0.90972E-06 + 50 -0.1965360286E+03 -0.90787E-07 0.12713E-06 + 60 -0.1965360294E+03 -0.84181E-07 0.10437E-06 + 70 -0.1965360302E+03 -0.47927E-07 0.21134E-06 + 80 -0.1965360304E+03 -0.16445E-07 0.35572E-07 + 90 -0.1965360305E+03 -0.19312E-08 0.54516E-08 + 100 -0.1965360305E+03 -0.89308E-09 0.60014E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:19:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1965360305E+03 ( -0.93589E+01/ion) + total orbital energy: 0.1240628792E+02 ( 0.25846E+00/electron) + hartree energy : 0.1079386888E+03 ( 0.22487E+01/electron) + exc-corr energy : -0.5732007037E+02 ( -0.11942E+01/electron) + ion-ion energy : -0.1177745933E+03 ( -0.56083E+01/ion) + + kinetic (planewave) : 0.1760594773E+03 ( 0.36679E+01/electron) + V_local (planewave) : -0.3077091601E+03 ( -0.64106E+01/electron) + V_nl (planewave) : 0.2269627124E+01 ( 0.47284E-01/electron) + V_Coul (planewave) : 0.2158773776E+03 ( 0.44974E+01/electron) + V_xc. (planewave) : -0.7409103403E+02 ( -0.15436E+01/electron) + Virial Coefficient : -0.9295335411E+00 + + orbital energies: + 0.6381450E+00 ( 17.365eV) + 0.6084425E+00 ( 16.557eV) + 0.5881150E+00 ( 16.004eV) + 0.5469235E+00 ( 14.883eV) + 0.5338448E+00 ( 14.527eV) + 0.5281890E+00 ( 14.373eV) + 0.4965024E+00 ( 13.511eV) + 0.4706904E+00 ( 12.808eV) + 0.4654660E+00 ( 12.666eV) + 0.4540437E+00 ( 12.355eV) + 0.4486015E+00 ( 12.207eV) + 0.4295353E+00 ( 11.688eV) + 0.3550540E+00 ( 9.662eV) + 0.3444316E+00 ( 9.373eV) + 0.3357196E+00 ( 9.135eV) + 0.3198097E+00 ( 8.703eV) + 0.3098951E+00 ( 8.433eV) + 0.2974939E+00 ( 8.095eV) + 0.2896979E+00 ( 7.883eV) + 0.2838372E+00 ( 7.724eV) + 0.2651515E+00 ( 7.215eV) + 0.2401878E+00 ( 6.536eV) + 0.2047440E+00 ( 5.571eV) + 0.1569480E+00 ( 4.271eV) + 0.1509616E+00 ( 4.108eV) + 0.1342488E+00 ( 3.653eV) + 0.1285526E+00 ( 3.498eV) + 0.1176280E+00 ( 3.201eV) + 0.9298548E-01 ( 2.530eV) + 0.8416288E-01 ( 2.290eV) + 0.6106270E-01 ( 1.662eV) + 0.5381594E-01 ( 1.464eV) + 0.1971948E-01 ( 0.537eV) + 0.8079957E-03 ( 0.022eV) + -0.3630495E-01 ( -0.988eV) + -0.3778357E-01 ( -1.028eV) + -0.1485788E+00 ( -4.043eV) + -0.1588758E+00 ( -4.323eV) + -0.1738215E+00 ( -4.730eV) + -0.2156310E+00 ( -5.868eV) + -0.2954944E+00 ( -8.041eV) + -0.3168688E+00 ( -8.623eV) + -0.3379749E+00 ( -9.197eV) + -0.3541737E+00 ( -9.638eV) + -0.4648930E+00 ( -12.650eV) + -0.4794533E+00 ( -13.047eV) + -0.6110261E+00 ( -16.627eV) + -0.6213907E+00 ( -16.909eV) + + Total PSPW energy : -0.1965360305E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.278682E+01 + main loop : 0.353556E+02 + epilogue : 0.353470E-01 + total : 0.381778E+02 + cputime/step: 0.162929E+00 ( 217 evalulations, 93 linesearches) + + +Time spent doing total step + FFTs : 0.281970E+00 0.129940E-02 + dot products : 0.750082E+01 0.345660E-01 + geodesic : 0.745659E+01 0.343621E-01 + ffm_dgemm : 0.111774E+01 0.515087E-02 + fmf_dgemm : 0.486972E+01 0.224411E-01 + m_diagonalize : 0.107554E+00 0.495641E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.693355E+00 0.319518E-02 + local pseudopotentials : 0.566959E-03 0.261272E-05 + non-local pseudopotentials : 0.902757E+01 0.416017E-01 + hartree potentials : 0.342240E-01 0.157714E-03 + ion-ion interaction : 0.289760E+01 0.133530E-01 + structure factors : 0.256682E+00 0.118287E-02 + phase factors : 0.679493E-04 0.313130E-06 + masking and packing : 0.894156E+00 0.412053E-02 + queue fft : 0.103032E+02 0.474802E-01 + queue fft (serial) : 0.597760E+01 0.275466E-01 + queue fft (message passing): 0.353010E+01 0.162677E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:19:36 2011 <<< + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.75760909 5.55050428 3.60186411 + 2 Si 14.0000 5.14659915 5.77408867 8.77865392 + 3 Si 14.0000 1.76128369 9.04942065 3.60372119 + 4 Si 14.0000 5.14292454 2.27517230 8.77679684 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.15585443 9.94232584 12.37977519 + 7 Mg 12.0000 2.74835381 1.38226711 0.00074283 + 8 O 8.0000 1.26001034 8.79757030 1.45594892 + 9 O 8.0000 5.64419790 2.52702265 10.92456911 + 10 O 8.0000 3.99036226 6.67004880 1.39404633 + 11 O 8.0000 2.91384598 4.65454415 10.98647170 + 12 O 8.0000 1.25396270 5.30007388 1.45594892 + 13 O 8.0000 5.65024554 6.02451906 10.92456911 + 14 O 8.0000 0.59895778 10.27937279 4.30965832 + 15 O 8.0000 6.30525046 1.04522015 8.07085970 + 16 O 8.0000 3.35136456 9.72638974 4.32575300 + 17 O 8.0000 3.55284368 1.59820320 8.05476503 + 18 O 8.0000 1.82540210 7.39858285 4.31337248 + 19 O 8.0000 5.07880614 3.92601010 8.06714555 + 20 H 1.0000 4.23844918 6.81180018 2.51324516 + 21 H 1.0000 2.66575906 4.51279277 9.86727287 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.498 -0.736 0.000 > + a2=< 0.000 10.499 0.000 > + a3=< 1.406 1.561 12.381 > + a= 5.547 b= 10.499 c= 12.558 + alpha= 82.858 beta= 84.577 gamma= 97.623 + omega= 714.6 + + reciprocal lattice vectors in a.u. + + b1=< 1.143 0.000 -0.130 > + b2=< 0.080 0.598 -0.085 > + b3=< 0.000 0.000 0.508 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:19:36 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.498 -0.736 0.000 > + a2=< 0.000 10.499 0.000 > + a3=< 1.406 1.561 12.381 > + reciprocal: b1=< 1.143 0.000 -0.130 > + b2=< 0.080 0.598 -0.085 > + b3=< 0.000 0.000 0.508 > + lattice: a= 5.547 b= 10.499 c= 12.558 + alpha= 82.858 beta= 84.577 gamma= 97.623 + omega= 714.6 + + density cutoff= 21.000 fft= 12x 24x 28( 1646 waves 1646 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1646 waves 1646 per task) + ewald summation: cut radius= 1.77 and 8 + madelung= 1.40210323 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:19:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1965360305E+03 -0.38740E-09 0.37208E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:19:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1965360305E+03 ( -0.93589E+01/ion) + total orbital energy: 0.1240628786E+02 ( 0.25846E+00/electron) + hartree energy : 0.1079386888E+03 ( 0.22487E+01/electron) + exc-corr energy : -0.5732007043E+02 ( -0.11942E+01/electron) + ion-ion energy : -0.1177745933E+03 ( -0.56083E+01/ion) + + kinetic (planewave) : 0.1760594771E+03 ( 0.36679E+01/electron) + V_local (planewave) : -0.3077091601E+03 ( -0.64106E+01/electron) + V_nl (planewave) : 0.2269627443E+01 ( 0.47284E-01/electron) + V_Coul (planewave) : 0.2158773775E+03 ( 0.44974E+01/electron) + V_xc. (planewave) : -0.7409103410E+02 ( -0.15436E+01/electron) + Virial Coefficient : -0.9295335414E+00 + + orbital energies: + 0.6381450E+00 ( 17.365eV) + 0.6084425E+00 ( 16.557eV) + 0.5881149E+00 ( 16.004eV) + 0.5469235E+00 ( 14.883eV) + 0.5338448E+00 ( 14.527eV) + 0.5281890E+00 ( 14.373eV) + 0.4965024E+00 ( 13.511eV) + 0.4706904E+00 ( 12.808eV) + 0.4654660E+00 ( 12.666eV) + 0.4540437E+00 ( 12.355eV) + 0.4486015E+00 ( 12.207eV) + 0.4295353E+00 ( 11.688eV) + 0.3550540E+00 ( 9.662eV) + 0.3444316E+00 ( 9.373eV) + 0.3357196E+00 ( 9.135eV) + 0.3198097E+00 ( 8.703eV) + 0.3098951E+00 ( 8.433eV) + 0.2974939E+00 ( 8.095eV) + 0.2896979E+00 ( 7.883eV) + 0.2838372E+00 ( 7.724eV) + 0.2651515E+00 ( 7.215eV) + 0.2401878E+00 ( 6.536eV) + 0.2047440E+00 ( 5.571eV) + 0.1569480E+00 ( 4.271eV) + 0.1509616E+00 ( 4.108eV) + 0.1342488E+00 ( 3.653eV) + 0.1285526E+00 ( 3.498eV) + 0.1176280E+00 ( 3.201eV) + 0.9298548E-01 ( 2.530eV) + 0.8416288E-01 ( 2.290eV) + 0.6106271E-01 ( 1.662eV) + 0.5381594E-01 ( 1.464eV) + 0.1971948E-01 ( 0.537eV) + 0.8079992E-03 ( 0.022eV) + -0.3630496E-01 ( -0.988eV) + -0.3778358E-01 ( -1.028eV) + -0.1485788E+00 ( -4.043eV) + -0.1588758E+00 ( -4.323eV) + -0.1738215E+00 ( -4.730eV) + -0.2156310E+00 ( -5.868eV) + -0.2954944E+00 ( -8.041eV) + -0.3168688E+00 ( -8.623eV) + -0.3379749E+00 ( -9.197eV) + -0.3541737E+00 ( -9.638eV) + -0.4648930E+00 ( -12.650eV) + -0.4794533E+00 ( -13.047eV) + -0.6110261E+00 ( -16.627eV) + -0.6213908E+00 ( -16.909eV) + + Total PSPW energy : -0.1965360305E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -3.15120 0.01194 -0.12049 ) + ( 0.46860 -2.20527 -0.22779 ) + ( 0.07818 -0.05995 -1.36631 ) + =================================================== + |S| = 0.41178E+01 + pressure = -.224E+01 au + = -.659E+03 Mbar + = -.659E+05 GPa + = -.651E+09 atm + + + dE/da = -3.18551 + dE/db = -2.20527 + dE/dc = -1.38886 + dE/dalpha = 0.63352 + dE/dbeta = -0.43789 + dE/dgamma = -0.19685 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.221042E+00 + main loop : 0.526008E+01 + epilogue : 0.355229E-01 + total : 0.551664E+01 + cputime/step: 0.131502E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.360451E-01 0.901127E-02 + dot products : 0.368641E+00 0.921603E-01 + geodesic : 0.469425E-01 0.117356E-01 + ffm_dgemm : 0.134571E-01 0.336426E-02 + fmf_dgemm : 0.430074E-01 0.107518E-01 + m_diagonalize : 0.245476E-02 0.613689E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127690E-01 0.319225E-02 + local pseudopotentials : 0.433707E-02 0.108427E-02 + non-local pseudopotentials : 0.595478E+00 0.148870E+00 + hartree potentials : 0.661850E-03 0.165462E-03 + ion-ion interaction : 0.120492E+01 0.301231E+00 + structure factors : 0.321422E-01 0.803554E-02 + phase factors : 0.641346E-04 0.160336E-04 + masking and packing : 0.438540E-01 0.109635E-01 + queue fft : 0.194133E+00 0.485333E-01 + queue fft (serial) : 0.110231E+00 0.275577E-01 + queue fft (message passing): 0.679896E-01 0.169974E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:19:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -196.53603049 -2.6D+00 3.18551 0.50464 0.08530 0.59209 686.6 + + + Restricting large step in mode 64 eval= 2.4D+00 step= 6.3D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 5.8D+00 step= 3.7D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.84 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:19:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.510 -0.742 0.000 > + a2=< 0.000 10.762 0.000 > + a3=< 1.409 1.621 12.618 > + reciprocal: b1=< 1.140 0.000 -0.127 > + b2=< 0.079 0.584 -0.084 > + b3=< 0.000 0.000 0.498 > + lattice: a= 5.559 b= 10.762 c= 12.799 + alpha= 82.726 beta= 84.710 gamma= 97.668 + omega= 748.2 + + density cutoff= 21.000 fft= 12x 24x 28( 1714 waves 1714 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1714 waves 1714 per task) + ewald summation: cut radius= 1.77 and 8 + madelung= 1.38226525 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:19:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1976831110E+03 -0.17141E-03 0.28114E-01 + 20 -0.1976836233E+03 -0.18122E-04 0.82109E-04 + 30 -0.1976837062E+03 -0.31384E-05 0.95189E-05 + 40 -0.1976837172E+03 -0.53351E-06 0.12529E-05 + 50 -0.1976837256E+03 -0.12778E-05 0.18859E-05 + - 10 steepest descent iterations performed + 60 -0.1976837308E+03 -0.26686E-06 0.25237E-06 + 70 -0.1976837335E+03 -0.35081E-06 0.50835E-06 + - 10 steepest descent iterations performed + 80 -0.1976837353E+03 -0.14401E-06 0.10388E-06 + 90 -0.1976837367E+03 -0.13739E-06 0.26337E-06 + 100 -0.1976837389E+03 -0.81192E-07 0.92488E-06 + 110 -0.1976837394E+03 -0.21548E-07 0.11213E-06 + 120 -0.1976837394E+03 -0.15343E-08 0.47916E-08 + 130 -0.1976837394E+03 -0.87523E-09 0.12387E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:20:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1976837394E+03 ( -0.94135E+01/ion) + total orbital energy: 0.9982915832E+01 ( 0.20798E+00/electron) + hartree energy : 0.1091920482E+03 ( 0.22748E+01/electron) + exc-corr energy : -0.5685533612E+02 ( -0.11845E+01/electron) + ion-ion energy : -0.1151103546E+03 ( -0.54814E+01/ion) + + kinetic (planewave) : 0.1734299336E+03 ( 0.36131E+01/electron) + V_local (planewave) : -0.3102737510E+03 ( -0.64640E+01/electron) + V_nl (planewave) : 0.1933720439E+01 ( 0.40286E-01/electron) + V_Coul (planewave) : 0.2183840964E+03 ( 0.45497E+01/electron) + V_xc. (planewave) : -0.7349108366E+02 ( -0.15311E+01/electron) + Virial Coefficient : -0.9424383345E+00 + + orbital energies: + 0.6060519E+00 ( 16.492eV) + 0.5722278E+00 ( 15.571eV) + 0.5554410E+00 ( 15.114eV) + 0.5143497E+00 ( 13.996eV) + 0.4985751E+00 ( 13.567eV) + 0.4953764E+00 ( 13.480eV) + 0.4671149E+00 ( 12.711eV) + 0.4384287E+00 ( 11.930eV) + 0.4358951E+00 ( 11.861eV) + 0.4236473E+00 ( 11.528eV) + 0.4186901E+00 ( 11.393eV) + 0.4014541E+00 ( 10.924eV) + 0.3331490E+00 ( 9.066eV) + 0.3190741E+00 ( 8.683eV) + 0.3108051E+00 ( 8.458eV) + 0.2927944E+00 ( 7.967eV) + 0.2854747E+00 ( 7.768eV) + 0.2754663E+00 ( 7.496eV) + 0.2660967E+00 ( 7.241eV) + 0.2504759E+00 ( 6.816eV) + 0.2402577E+00 ( 6.538eV) + 0.2096444E+00 ( 5.705eV) + 0.1716855E+00 ( 4.672eV) + 0.1412101E+00 ( 3.843eV) + 0.1288750E+00 ( 3.507eV) + 0.1127660E+00 ( 3.069eV) + 0.1047646E+00 ( 2.851eV) + 0.9664940E-01 ( 2.630eV) + 0.7674275E-01 ( 2.088eV) + 0.6215833E-01 ( 1.691eV) + 0.4780019E-01 ( 1.301eV) + 0.4179561E-01 ( 1.137eV) + 0.3488617E-02 ( 0.095eV) + -0.1258600E-01 ( -0.342eV) + -0.6047339E-01 ( -1.646eV) + -0.6253841E-01 ( -1.702eV) + -0.1760886E+00 ( -4.792eV) + -0.1849159E+00 ( -5.032eV) + -0.1995000E+00 ( -5.429eV) + -0.2364002E+00 ( -6.433eV) + -0.3210113E+00 ( -8.735eV) + -0.3424111E+00 ( -9.318eV) + -0.3698886E+00 ( -10.065eV) + -0.3838968E+00 ( -10.446eV) + -0.4913964E+00 ( -13.372eV) + -0.5039663E+00 ( -13.714eV) + -0.6263144E+00 ( -17.043eV) + -0.6355810E+00 ( -17.295eV) + + Total PSPW energy : -0.1976837394E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.278970E+01 + main loop : 0.475559E+02 + epilogue : 0.356770E-01 + total : 0.503812E+02 + cputime/step: 0.161755E+00 ( 294 evalulations, 121 linesearches) + + +Time spent doing total step + FFTs : 0.379088E+00 0.128942E-02 + dot products : 0.101940E+02 0.346736E-01 + geodesic : 0.920926E+01 0.313240E-01 + ffm_dgemm : 0.179158E+01 0.609379E-02 + fmf_dgemm : 0.657185E+01 0.223532E-01 + m_diagonalize : 0.138215E+00 0.470120E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.939410E+00 0.319527E-02 + local pseudopotentials : 0.583887E-03 0.198601E-05 + non-local pseudopotentials : 0.125611E+02 0.427249E-01 + hartree potentials : 0.433905E-01 0.147587E-03 + ion-ion interaction : 0.376152E+01 0.127943E-01 + structure factors : 0.351997E+00 0.119727E-02 + phase factors : 0.610352E-04 0.207603E-06 + masking and packing : 0.120095E+01 0.408488E-02 + queue fft : 0.139617E+02 0.474888E-01 + queue fft (serial) : 0.814626E+01 0.277084E-01 + queue fft (message passing): 0.473943E+01 0.161205E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:20:32 2011 <<< + Line search: + step= 0.84 grad=-1.1D+00 hess=-2.7D-01 energy= -197.683739 mode=negative + new step= 1.68 predicted energy= -199.212567 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:20:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.522 -0.748 0.000 > + a2=< 0.000 11.024 0.000 > + a3=< 1.411 1.681 12.855 > + reciprocal: b1=< 1.138 0.000 -0.125 > + b2=< 0.077 0.570 -0.083 > + b3=< 0.000 0.000 0.489 > + lattice: a= 5.572 b= 11.024 c= 13.041 + alpha= 82.593 beta= 84.842 gamma= 97.713 + omega= 782.5 + + density cutoff= 21.000 fft= 12x 24x 28( 1807 waves 1807 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1807 waves 1807 per task) + ewald summation: cut radius= 1.77 and 8 + madelung= 1.36211855 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:20:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1987996430E+03 -0.17231E-03 0.29640E-01 + 20 -0.1988001978E+03 -0.24070E-04 0.79751E-04 + 30 -0.1988003061E+03 -0.43109E-05 0.14048E-04 + 40 -0.1988003339E+03 -0.33986E-05 0.37719E-05 + 50 -0.1988004012E+03 -0.78277E-05 0.31404E-04 + - 10 steepest descent iterations performed + 60 -0.1988004311E+03 -0.10894E-05 0.19423E-05 + 70 -0.1988004364E+03 -0.38016E-06 0.44061E-06 + 80 -0.1988004417E+03 -0.71494E-06 0.10078E-05 + - 10 steepest descent iterations performed + 90 -0.1988004446E+03 -0.20056E-06 0.25300E-06 + 100 -0.1988004462E+03 -0.11587E-06 0.29149E-06 + 110 -0.1988004480E+03 -0.16195E-06 0.57659E-06 + - 10 steepest descent iterations performed + 120 -0.1988004489E+03 -0.35581E-07 0.58038E-07 + 130 -0.1988004492E+03 -0.20825E-07 0.35595E-07 + 140 -0.1988004494E+03 -0.19848E-07 0.33406E-07 + 150 -0.1988004498E+03 -0.13002E-07 0.17494E-06 + 160 -0.1988004498E+03 -0.54240E-09 0.75309E-08 + 170 -0.1988004498E+03 -0.44740E-09 0.10051E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:21:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1988004498E+03 ( -0.94667E+01/ion) + total orbital energy: 0.7704681511E+01 ( 0.16051E+00/electron) + hartree energy : 0.1104963981E+03 ( 0.23020E+01/electron) + exc-corr energy : -0.5642438133E+02 ( -0.11755E+01/electron) + ion-ion energy : -0.1125193610E+03 ( -0.53581E+01/ion) + + kinetic (planewave) : 0.1711347567E+03 ( 0.35653E+01/electron) + V_local (planewave) : -0.3129866758E+03 ( -0.65206E+01/electron) + V_nl (planewave) : 0.1498813447E+01 ( 0.31225E-01/electron) + V_Coul (planewave) : 0.2209927962E+03 ( 0.46040E+01/electron) + V_xc. (planewave) : -0.7293500910E+02 ( -0.15195E+01/electron) + Virial Coefficient : -0.9549788619E+00 + + orbital energies: + 0.5755286E+00 ( 15.661eV) + 0.5384931E+00 ( 14.653eV) + 0.5242543E+00 ( 14.266eV) + 0.4831606E+00 ( 13.148eV) + 0.4670107E+00 ( 12.708eV) + 0.4628563E+00 ( 12.595eV) + 0.4401266E+00 ( 11.977eV) + 0.4091949E+00 ( 11.135eV) + 0.4089659E+00 ( 11.129eV) + 0.3929362E+00 ( 10.692eV) + 0.3894104E+00 ( 10.596eV) + 0.3742678E+00 ( 10.184eV) + 0.3111167E+00 ( 8.466eV) + 0.2952913E+00 ( 8.035eV) + 0.2855138E+00 ( 7.769eV) + 0.2667401E+00 ( 7.258eV) + 0.2615839E+00 ( 7.118eV) + 0.2548222E+00 ( 6.934eV) + 0.2435432E+00 ( 6.627eV) + 0.2178141E+00 ( 5.927eV) + 0.2168336E+00 ( 5.900eV) + 0.1793098E+00 ( 4.879eV) + 0.1408147E+00 ( 3.832eV) + 0.1267066E+00 ( 3.448eV) + 0.1135284E+00 ( 3.089eV) + 0.9039840E-01 ( 2.460eV) + 0.8119193E-01 ( 2.209eV) + 0.7500441E-01 ( 2.041eV) + 0.6084197E-01 ( 1.656eV) + 0.3940343E-01 ( 1.072eV) + 0.3526045E-01 ( 0.959eV) + 0.3141496E-01 ( 0.855eV) + -0.1290193E-01 ( -0.351eV) + -0.2631446E-01 ( -0.716eV) + -0.8119779E-01 ( -2.210eV) + -0.8390192E-01 ( -2.283eV) + -0.2003133E+00 ( -5.451eV) + -0.2075982E+00 ( -5.649eV) + -0.2235818E+00 ( -6.084eV) + -0.2567151E+00 ( -6.986eV) + -0.3444355E+00 ( -9.373eV) + -0.3656047E+00 ( -9.949eV) + -0.3981712E+00 ( -10.835eV) + -0.4104022E+00 ( -11.168eV) + -0.5150602E+00 ( -14.016eV) + -0.5259883E+00 ( -14.313eV) + -0.6402777E+00 ( -17.423eV) + -0.6485342E+00 ( -17.648eV) + + Total PSPW energy : -0.1988004498E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.278359E+01 + main loop : 0.651029E+02 + epilogue : 0.364048E-01 + total : 0.679229E+02 + cputime/step: 0.165236E+00 ( 394 evalulations, 161 linesearches) + + +Time spent doing total step + FFTs : 0.511616E+00 0.129852E-02 + dot products : 0.146701E+02 0.372337E-01 + geodesic : 0.127873E+02 0.324551E-01 + ffm_dgemm : 0.255027E+01 0.647278E-02 + fmf_dgemm : 0.889965E+01 0.225879E-01 + m_diagonalize : 0.183489E+00 0.465708E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.128325E+01 0.325698E-02 + local pseudopotentials : 0.632048E-03 0.160418E-05 + non-local pseudopotentials : 0.177191E+02 0.449723E-01 + hartree potentials : 0.583839E-01 0.148183E-03 + ion-ion interaction : 0.491549E+01 0.124759E-01 + structure factors : 0.492503E+00 0.125001E-02 + phase factors : 0.629425E-04 0.159753E-06 + masking and packing : 0.162851E+01 0.413327E-02 + queue fft : 0.189431E+02 0.480790E-01 + queue fft (serial) : 0.111323E+02 0.282546E-01 + queue fft (message passing): 0.637497E+01 0.161801E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:21:40 2011 <<< + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.76471232 5.84626638 3.73989069 + 2 Si 14.0000 5.16763678 6.11113164 9.11505962 + 3 Si 14.0000 1.76840254 9.52015045 3.74181894 + 4 Si 14.0000 5.16394657 2.43724757 9.11313137 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.17212979 10.49362311 12.85417901 + 7 Mg 12.0000 2.76021932 1.46377490 0.00077130 + 8 O 8.0000 1.26525421 9.24729845 1.51174216 + 9 O 8.0000 5.66709489 2.71009957 11.34320815 + 10 O 8.0000 4.00740235 7.02553480 1.44746740 + 11 O 8.0000 2.92494675 4.93186322 11.40748291 + 12 O 8.0000 1.25918045 5.57489995 1.51174216 + 13 O 8.0000 5.67316865 6.38249807 11.34320815 + 14 O 8.0000 0.60096340 10.80838032 4.47480820 + 15 O 8.0000 6.33138570 1.14901769 8.38014211 + 16 O 8.0000 3.36525112 10.24020478 4.49151964 + 17 O 8.0000 3.56709798 1.71719323 8.36343067 + 18 O 8.0000 1.83270220 7.78909154 4.47866469 + 19 O 8.0000 5.09964690 4.16830647 8.37628562 + 20 H 1.0000 4.25640964 7.17869654 2.60955491 + 21 H 1.0000 2.67593946 4.77870147 10.24539540 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.522 -0.748 0.000 > + a2=< 0.000 11.024 0.000 > + a3=< 1.411 1.681 12.855 > + a= 5.572 b= 11.024 c= 13.041 + alpha= 82.593 beta= 84.842 gamma= 97.713 + omega= 782.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.138 0.000 -0.125 > + b2=< 0.077 0.570 -0.083 > + b3=< 0.000 0.000 0.489 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:21:40 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.522 -0.748 0.000 > + a2=< 0.000 11.024 0.000 > + a3=< 1.411 1.681 12.855 > + reciprocal: b1=< 1.138 0.000 -0.125 > + b2=< 0.077 0.570 -0.083 > + b3=< 0.000 0.000 0.489 > + lattice: a= 5.572 b= 11.024 c= 13.041 + alpha= 82.593 beta= 84.842 gamma= 97.713 + omega= 782.5 + + density cutoff= 21.000 fft= 12x 24x 28( 1807 waves 1807 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1807 waves 1807 per task) + ewald summation: cut radius= 1.77 and 8 + madelung= 1.36211855 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:21:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1988004498E+03 -0.21404E-09 0.46252E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:21:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1988004498E+03 ( -0.94667E+01/ion) + total orbital energy: 0.7704661659E+01 ( 0.16051E+00/electron) + hartree energy : 0.1104963772E+03 ( 0.23020E+01/electron) + exc-corr energy : -0.5642437806E+02 ( -0.11755E+01/electron) + ion-ion energy : -0.1125193610E+03 ( -0.53581E+01/ion) + + kinetic (planewave) : 0.1711347204E+03 ( 0.35653E+01/electron) + V_local (planewave) : -0.3129866312E+03 ( -0.65206E+01/electron) + V_nl (planewave) : 0.1498822781E+01 ( 0.31225E-01/electron) + V_Coul (planewave) : 0.2209927544E+03 ( 0.46040E+01/electron) + V_xc. (planewave) : -0.7293500477E+02 ( -0.15195E+01/electron) + Virial Coefficient : -0.9549789684E+00 + + orbital energies: + 0.5755284E+00 ( 15.661eV) + 0.5384930E+00 ( 14.653eV) + 0.5242543E+00 ( 14.266eV) + 0.4831605E+00 ( 13.148eV) + 0.4670104E+00 ( 12.708eV) + 0.4628561E+00 ( 12.595eV) + 0.4401264E+00 ( 11.977eV) + 0.4091946E+00 ( 11.135eV) + 0.4089657E+00 ( 11.129eV) + 0.3929360E+00 ( 10.692eV) + 0.3894103E+00 ( 10.596eV) + 0.3742676E+00 ( 10.184eV) + 0.3111165E+00 ( 8.466eV) + 0.2952911E+00 ( 8.035eV) + 0.2855137E+00 ( 7.769eV) + 0.2667399E+00 ( 7.258eV) + 0.2615837E+00 ( 7.118eV) + 0.2548220E+00 ( 6.934eV) + 0.2435430E+00 ( 6.627eV) + 0.2178139E+00 ( 5.927eV) + 0.2168333E+00 ( 5.900eV) + 0.1793096E+00 ( 4.879eV) + 0.1408144E+00 ( 3.832eV) + 0.1267064E+00 ( 3.448eV) + 0.1135282E+00 ( 3.089eV) + 0.9039818E-01 ( 2.460eV) + 0.8119177E-01 ( 2.209eV) + 0.7500425E-01 ( 2.041eV) + 0.6084180E-01 ( 1.656eV) + 0.3940329E-01 ( 1.072eV) + 0.3526025E-01 ( 0.959eV) + 0.3141477E-01 ( 0.855eV) + -0.1290210E-01 ( -0.351eV) + -0.2631462E-01 ( -0.716eV) + -0.8119813E-01 ( -2.210eV) + -0.8390226E-01 ( -2.283eV) + -0.2003137E+00 ( -5.451eV) + -0.2075985E+00 ( -5.649eV) + -0.2235820E+00 ( -6.084eV) + -0.2567153E+00 ( -6.986eV) + -0.3444358E+00 ( -9.373eV) + -0.3656049E+00 ( -9.949eV) + -0.3981714E+00 ( -10.835eV) + -0.4104024E+00 ( -11.168eV) + -0.5150605E+00 ( -14.016eV) + -0.5259886E+00 ( -14.313eV) + -0.6402779E+00 ( -17.423eV) + -0.6485344E+00 ( -17.648eV) + + Total PSPW energy : -0.1988004498E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.75314 -0.00419 -0.08333 ) + ( 0.38959 -1.71581 -0.19749 ) + ( 0.07693 -0.06336 -1.06042 ) + =================================================== + |S| = 0.34432E+01 + pressure = -.184E+01 au + = -.542E+03 Mbar + = -.542E+05 GPa + = -.535E+09 atm + + + dE/da = -2.78052 + dE/db = -1.71581 + dE/dc = -1.07977 + dE/dalpha = 0.70270 + dE/dbeta = -0.43309 + dE/dgamma = -0.03045 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222116E+00 + main loop : 0.532050E+01 + epilogue : 0.356939E-01 + total : 0.557831E+01 + cputime/step: 0.133012E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.357387E-01 0.893468E-02 + dot products : 0.426236E+00 0.106559E+00 + geodesic : 0.475757E-01 0.118939E-01 + ffm_dgemm : 0.157328E-01 0.393319E-02 + fmf_dgemm : 0.440397E-01 0.110099E-01 + m_diagonalize : 0.242376E-02 0.605941E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.129082E-01 0.322706E-02 + local pseudopotentials : 0.474715E-02 0.118679E-02 + non-local pseudopotentials : 0.668697E+00 0.167174E+00 + hartree potentials : 0.658989E-03 0.164747E-03 + ion-ion interaction : 0.120157E+01 0.300392E+00 + structure factors : 0.344880E-01 0.862199E-02 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.436511E-01 0.109128E-01 + queue fft : 0.189276E+00 0.473190E-01 + queue fft (serial) : 0.112504E+00 0.281259E-01 + queue fft (message passing): 0.628133E-01 0.157033E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:21:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -198.80044983 -2.3D+00 2.78052 0.42603 0.08596 0.52496 810.5 + + + Restricting large step in mode 64 eval= 2.1D+00 step= 6.9D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 2.4D+00 step= 6.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.77 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:21:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.532 -0.750 0.000 > + a2=< 0.000 11.300 0.000 > + a3=< 1.406 1.734 13.030 > + reciprocal: b1=< 1.136 0.000 -0.123 > + b2=< 0.075 0.556 -0.082 > + b3=< 0.000 0.000 0.482 > + lattice: a= 5.582 b= 11.300 c= 13.220 + alpha= 82.461 beta= 84.963 gamma= 97.720 + omega= 814.5 + + density cutoff= 21.000 fft= 12x 24x 28( 1874 waves 1874 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1874 waves 1874 per task) + ewald summation: cut radius= 1.78 and 8 + madelung= 1.34462532 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:21:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1997171484E+03 -0.13525E-03 0.23641E-01 + 20 -0.1997175004E+03 -0.10654E-04 0.35287E-04 + 30 -0.1997175481E+03 -0.20375E-05 0.38504E-05 + 40 -0.1997175602E+03 -0.11494E-05 0.21879E-05 + 50 -0.1997175762E+03 -0.18175E-05 0.45755E-05 + - 10 steepest descent iterations performed + 60 -0.1997175844E+03 -0.40665E-06 0.55137E-06 + 70 -0.1997175871E+03 -0.26135E-06 0.26799E-06 + 80 -0.1997175900E+03 -0.28950E-06 0.57806E-06 + - 10 steepest descent iterations performed + 90 -0.1997175913E+03 -0.96695E-07 0.82173E-07 + 100 -0.1997175919E+03 -0.35636E-07 0.67406E-07 + 110 -0.1997175924E+03 -0.35763E-07 0.12035E-06 + - 10 steepest descent iterations performed + 120 -0.1997175926E+03 -0.12929E-07 0.16255E-07 + 130 -0.1997175928E+03 -0.10469E-07 0.12318E-07 + 140 -0.1997175929E+03 -0.66408E-08 0.18393E-07 + 150 -0.1997175930E+03 -0.54445E-08 0.33904E-07 + 160 -0.1997175930E+03 -0.51251E-09 0.27143E-08 + 170 -0.1997175930E+03 -0.37383E-09 0.13974E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:22:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1997175930E+03 ( -0.95104E+01/ion) + total orbital energy: 0.5785859595E+01 ( 0.12054E+00/electron) + hartree energy : 0.1116916090E+03 ( 0.23269E+01/electron) + exc-corr energy : -0.5604621622E+02 ( -0.11676E+01/electron) + ion-ion energy : -0.1102127183E+03 ( -0.52482E+01/ion) + + kinetic (planewave) : 0.1690866192E+03 ( 0.35226E+01/electron) + V_local (planewave) : -0.3154134497E+03 ( -0.65711E+01/electron) + V_nl (planewave) : 0.1176563039E+01 ( 0.24512E-01/electron) + V_Coul (planewave) : 0.2233832180E+03 ( 0.46538E+01/electron) + V_xc. (planewave) : -0.7244709100E+02 ( -0.15093E+01/electron) + Virial Coefficient : -0.9657816827E+00 + + orbital energies: + 0.5470335E+00 ( 14.886eV) + 0.5085296E+00 ( 13.838eV) + 0.4986261E+00 ( 13.568eV) + 0.4566382E+00 ( 12.426eV) + 0.4398736E+00 ( 11.970eV) + 0.4361756E+00 ( 11.869eV) + 0.4144196E+00 ( 11.277eV) + 0.3866696E+00 ( 10.522eV) + 0.3852647E+00 ( 10.484eV) + 0.3675042E+00 ( 10.000eV) + 0.3650092E+00 ( 9.932eV) + 0.3516763E+00 ( 9.570eV) + 0.2937396E+00 ( 7.993eV) + 0.2760615E+00 ( 7.512eV) + 0.2656433E+00 ( 7.229eV) + 0.2464592E+00 ( 6.707eV) + 0.2423362E+00 ( 6.594eV) + 0.2387591E+00 ( 6.497eV) + 0.2240237E+00 ( 6.096eV) + 0.1972534E+00 ( 5.368eV) + 0.1910204E+00 ( 5.198eV) + 0.1544054E+00 ( 4.202eV) + 0.1195914E+00 ( 3.254eV) + 0.1122060E+00 ( 3.053eV) + 0.1033886E+00 ( 2.813eV) + 0.7062059E-01 ( 1.922eV) + 0.6260406E-01 ( 1.704eV) + 0.5944903E-01 ( 1.618eV) + 0.4867549E-01 ( 1.325eV) + 0.2319549E-01 ( 0.631eV) + 0.2286339E-01 ( 0.622eV) + 0.1695414E-01 ( 0.461eV) + -0.2632767E-01 ( -0.716eV) + -0.3671042E-01 ( -0.999eV) + -0.1019719E+00 ( -2.775eV) + -0.1050518E+00 ( -2.859eV) + -0.2224297E+00 ( -6.053eV) + -0.2292010E+00 ( -6.237eV) + -0.2428762E+00 ( -6.609eV) + -0.2729641E+00 ( -7.428eV) + -0.3650177E+00 ( -9.933eV) + -0.3855879E+00 ( -10.492eV) + -0.4219307E+00 ( -11.481eV) + -0.4328772E+00 ( -11.779eV) + -0.5354779E+00 ( -14.571eV) + -0.5451982E+00 ( -14.836eV) + -0.6513134E+00 ( -17.723eV) + -0.6588047E+00 ( -17.927eV) + + Total PSPW energy : -0.1997175930E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.278458E+01 + main loop : 0.673720E+02 + epilogue : 0.358031E-01 + total : 0.701924E+02 + cputime/step: 0.171430E+00 ( 393 evalulations, 161 linesearches) + + +Time spent doing total step + FFTs : 0.511836E+00 0.130238E-02 + dot products : 0.155185E+02 0.394874E-01 + geodesic : 0.133452E+02 0.339572E-01 + ffm_dgemm : 0.266971E+01 0.679316E-02 + fmf_dgemm : 0.963159E+01 0.245079E-01 + m_diagonalize : 0.183847E+00 0.467803E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125714E+01 0.319883E-02 + local pseudopotentials : 0.633001E-03 0.161069E-05 + non-local pseudopotentials : 0.190259E+02 0.484121E-01 + hartree potentials : 0.628717E-01 0.159979E-03 + ion-ion interaction : 0.491108E+01 0.124964E-01 + structure factors : 0.510324E+00 0.129853E-02 + phase factors : 0.629425E-04 0.160159E-06 + masking and packing : 0.165030E+01 0.419924E-02 + queue fft : 0.190736E+02 0.485334E-01 + queue fft (serial) : 0.111662E+02 0.284126E-01 + queue fft (message passing): 0.644301E+01 0.163944E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:22:56 2011 <<< + Line search: + step= 0.77 grad=-9.0D-01 hess=-3.7D-01 energy= -199.717593 mode=negative + new step= 1.55 predicted energy= -201.074368 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:22:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.542 -0.752 0.000 > + a2=< 0.000 11.575 0.000 > + a3=< 1.401 1.788 13.204 > + reciprocal: b1=< 1.134 0.000 -0.120 > + b2=< 0.074 0.543 -0.081 > + b3=< 0.000 0.000 0.476 > + lattice: a= 5.593 b= 11.575 c= 13.398 + alpha= 82.330 beta= 85.084 gamma= 97.727 + omega= 847.1 + + density cutoff= 21.000 fft= 12x 24x 28( 1947 waves 1947 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1947 waves 1947 per task) + ewald summation: cut radius= 1.78 and 8 + madelung= 1.32677160 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:22:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2005091156E+03 -0.12165E-03 0.21672E-01 + 20 -0.2005094427E+03 -0.11546E-04 0.39491E-04 + 30 -0.2005095125E+03 -0.42418E-05 0.10151E-04 + 40 -0.2005095529E+03 -0.55128E-05 0.97471E-05 + - 10 steepest descent iterations performed + 50 -0.2005095789E+03 -0.18931E-05 0.27133E-05 + 60 -0.2005095962E+03 -0.15746E-05 0.17620E-05 + 70 -0.2005096126E+03 -0.15587E-05 0.48795E-05 + 80 -0.2005096195E+03 -0.11128E-06 0.17226E-05 + 90 -0.2005096198E+03 -0.73287E-08 0.17732E-07 + 100 -0.2005096198E+03 -0.18709E-08 0.13884E-08 + 110 -0.2005096199E+03 -0.91771E-09 0.11922E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:23:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2005096199E+03 ( -0.95481E+01/ion) + total orbital energy: 0.3939162759E+01 ( 0.82066E-01/electron) + hartree energy : 0.1127698807E+03 ( 0.23494E+01/electron) + exc-corr energy : -0.5567072110E+02 ( -0.11598E+01/electron) + ion-ion energy : -0.1079700975E+03 ( -0.51414E+01/ion) + + kinetic (planewave) : 0.1670417773E+03 ( 0.34800E+01/electron) + V_local (planewave) : -0.3175992109E+03 ( -0.66167E+01/electron) + V_nl (planewave) : 0.9187516423E+00 ( 0.19141E-01/electron) + V_Coul (planewave) : 0.2255397614E+03 ( 0.46987E+01/electron) + V_xc. (planewave) : -0.7196191666E+02 ( -0.14992E+01/electron) + Virial Coefficient : -0.9764180984E+00 + + orbital energies: + 0.5204770E+00 ( 14.163eV) + 0.4808359E+00 ( 13.084eV) + 0.4738221E+00 ( 12.893eV) + 0.4311960E+00 ( 11.734eV) + 0.4150050E+00 ( 11.293eV) + 0.4089758E+00 ( 11.129eV) + 0.3912396E+00 ( 10.646eV) + 0.3648381E+00 ( 9.928eV) + 0.3629767E+00 ( 9.877eV) + 0.3416860E+00 ( 9.298eV) + 0.3416466E+00 ( 9.297eV) + 0.3299409E+00 ( 8.978eV) + 0.2754781E+00 ( 7.496eV) + 0.2573912E+00 ( 7.004eV) + 0.2462781E+00 ( 6.702eV) + 0.2265722E+00 ( 6.165eV) + 0.2235195E+00 ( 6.082eV) + 0.2206224E+00 ( 6.003eV) + 0.2058680E+00 ( 5.602eV) + 0.1787359E+00 ( 4.864eV) + 0.1681181E+00 ( 4.575eV) + 0.1323437E+00 ( 3.601eV) + 0.1069610E+00 ( 2.911eV) + 0.9333466E-01 ( 2.540eV) + 0.9019028E-01 ( 2.454eV) + 0.5225263E-01 ( 1.422eV) + 0.4749869E-01 ( 1.293eV) + 0.4304705E-01 ( 1.171eV) + 0.3573758E-01 ( 0.972eV) + 0.1526207E-01 ( 0.415eV) + 0.9719086E-02 ( 0.264eV) + -0.2940962E-02 ( -0.080eV) + -0.4015026E-01 ( -1.093eV) + -0.4759678E-01 ( -1.295eV) + -0.1204036E+00 ( -3.276eV) + -0.1235800E+00 ( -3.363eV) + -0.2436840E+00 ( -6.631eV) + -0.2494330E+00 ( -6.787eV) + -0.2631283E+00 ( -7.160eV) + -0.2910626E+00 ( -7.920eV) + -0.3852363E+00 ( -10.483eV) + -0.4050635E+00 ( -11.022eV) + -0.4440515E+00 ( -12.083eV) + -0.4538437E+00 ( -12.350eV) + -0.5554141E+00 ( -15.114eV) + -0.5640386E+00 ( -15.348eV) + -0.6627919E+00 ( -18.036eV) + -0.6695697E+00 ( -18.220eV) + + Total PSPW energy : -0.2005096199E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.278931E+01 + main loop : 0.429830E+02 + epilogue : 0.356941E-01 + total : 0.458080E+02 + cputime/step: 0.176160E+00 ( 244 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.319547E+00 0.130962E-02 + dot products : 0.101076E+02 0.414246E-01 + geodesic : 0.863706E+01 0.353978E-01 + ffm_dgemm : 0.165768E+01 0.679378E-02 + fmf_dgemm : 0.624851E+01 0.256086E-01 + m_diagonalize : 0.119582E+00 0.490091E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.779495E+00 0.319465E-02 + local pseudopotentials : 0.691891E-03 0.283562E-05 + non-local pseudopotentials : 0.123343E+02 0.505503E-01 + hartree potentials : 0.387337E-01 0.158745E-03 + ion-ion interaction : 0.317552E+01 0.130144E-01 + structure factors : 0.335281E+00 0.137410E-02 + phase factors : 0.691414E-04 0.283366E-06 + masking and packing : 0.104855E+01 0.429733E-02 + queue fft : 0.119023E+02 0.487797E-01 + queue fft (serial) : 0.694932E+01 0.284808E-01 + queue fft (message passing): 0.404838E+01 0.165917E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:23:42 2011 <<< + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.76697706 6.15345850 3.84150446 + 2 Si 14.0000 5.17637320 6.45816988 9.36271808 + 3 Si 14.0000 1.77067877 10.01106119 3.84348510 + 4 Si 14.0000 5.17267149 2.60056719 9.36073744 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.17288624 11.05804290 13.20343029 + 7 Mg 12.0000 2.77046402 1.55358548 0.00079225 + 8 O 8.0000 1.26821832 9.71900115 1.55281657 + 9 O 8.0000 5.67513193 2.89262723 11.65140597 + 10 O 8.0000 4.02061863 7.40258837 1.48679546 + 11 O 8.0000 2.92273163 5.20904001 11.71742708 + 12 O 8.0000 1.26212203 5.86294615 1.55281657 + 13 O 8.0000 5.68122823 6.74868224 11.65140597 + 14 O 8.0000 0.59806629 11.35750614 4.59638987 + 15 O 8.0000 6.34528397 1.25412225 8.60783267 + 16 O 8.0000 3.37259555 10.77758628 4.61355536 + 17 O 8.0000 3.57075471 1.83404210 8.59066718 + 18 O 8.0000 1.83437274 8.19467435 4.60035113 + 19 O 8.0000 5.10897752 4.41695403 8.60387141 + 20 H 1.0000 4.26921854 7.56622896 2.68045718 + 21 H 1.0000 2.67413172 5.04539942 10.52376536 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.542 -0.752 0.000 > + a2=< 0.000 11.575 0.000 > + a3=< 1.401 1.788 13.204 > + a= 5.593 b= 11.575 c= 13.398 + alpha= 82.330 beta= 85.084 gamma= 97.727 + omega= 847.1 + + reciprocal lattice vectors in a.u. + + b1=< 1.134 0.000 -0.120 > + b2=< 0.074 0.543 -0.081 > + b3=< 0.000 0.000 0.476 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:23:42 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.542 -0.752 0.000 > + a2=< 0.000 11.575 0.000 > + a3=< 1.401 1.788 13.204 > + reciprocal: b1=< 1.134 0.000 -0.120 > + b2=< 0.074 0.543 -0.081 > + b3=< 0.000 0.000 0.476 > + lattice: a= 5.593 b= 11.575 c= 13.398 + alpha= 82.330 beta= 85.084 gamma= 97.727 + omega= 847.1 + + density cutoff= 21.000 fft= 12x 24x 28( 1947 waves 1947 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 28( 1947 waves 1947 per task) + ewald summation: cut radius= 1.78 and 8 + madelung= 1.32677160 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:23:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2005096199E+03 -0.30293E-09 0.37745E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:23:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2005096199E+03 ( -0.95481E+01/ion) + total orbital energy: 0.3939162349E+01 ( 0.82066E-01/electron) + hartree energy : 0.1127698803E+03 ( 0.23494E+01/electron) + exc-corr energy : -0.5567072100E+02 ( -0.11598E+01/electron) + ion-ion energy : -0.1079700975E+03 ( -0.51414E+01/ion) + + kinetic (planewave) : 0.1670417780E+03 ( 0.34800E+01/electron) + V_local (planewave) : -0.3175992107E+03 ( -0.66167E+01/electron) + V_nl (planewave) : 0.9187510644E+00 ( 0.19141E-01/electron) + V_Coul (planewave) : 0.2255397605E+03 ( 0.46987E+01/electron) + V_xc. (planewave) : -0.7196191653E+02 ( -0.14992E+01/electron) + Virial Coefficient : -0.9764181009E+00 + + orbital energies: + 0.5204770E+00 ( 14.163eV) + 0.4808359E+00 ( 13.084eV) + 0.4738221E+00 ( 12.893eV) + 0.4311960E+00 ( 11.734eV) + 0.4150050E+00 ( 11.293eV) + 0.4089757E+00 ( 11.129eV) + 0.3912396E+00 ( 10.646eV) + 0.3648381E+00 ( 9.928eV) + 0.3629767E+00 ( 9.877eV) + 0.3416860E+00 ( 9.298eV) + 0.3416465E+00 ( 9.297eV) + 0.3299409E+00 ( 8.978eV) + 0.2754781E+00 ( 7.496eV) + 0.2573912E+00 ( 7.004eV) + 0.2462781E+00 ( 6.702eV) + 0.2265722E+00 ( 6.165eV) + 0.2235195E+00 ( 6.082eV) + 0.2206224E+00 ( 6.003eV) + 0.2058680E+00 ( 5.602eV) + 0.1787359E+00 ( 4.864eV) + 0.1681181E+00 ( 4.575eV) + 0.1323437E+00 ( 3.601eV) + 0.1069610E+00 ( 2.911eV) + 0.9333466E-01 ( 2.540eV) + 0.9019028E-01 ( 2.454eV) + 0.5225262E-01 ( 1.422eV) + 0.4749868E-01 ( 1.293eV) + 0.4304705E-01 ( 1.171eV) + 0.3573758E-01 ( 0.972eV) + 0.1526207E-01 ( 0.415eV) + 0.9719088E-02 ( 0.264eV) + -0.2940967E-02 ( -0.080eV) + -0.4015026E-01 ( -1.093eV) + -0.4759678E-01 ( -1.295eV) + -0.1204036E+00 ( -3.276eV) + -0.1235800E+00 ( -3.363eV) + -0.2436840E+00 ( -6.631eV) + -0.2494330E+00 ( -6.787eV) + -0.2631283E+00 ( -7.160eV) + -0.2910626E+00 ( -7.920eV) + -0.3852362E+00 ( -10.483eV) + -0.4050635E+00 ( -11.022eV) + -0.4440515E+00 ( -12.083eV) + -0.4538437E+00 ( -12.350eV) + -0.5554141E+00 ( -15.114eV) + -0.5640386E+00 ( -15.348eV) + -0.6627919E+00 ( -18.036eV) + -0.6695697E+00 ( -18.220eV) + + Total PSPW energy : -0.2005096199E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.42269 -0.02478 -0.06494 ) + ( 0.30584 -1.29483 -0.19712 ) + ( 0.05975 -0.08993 -0.84826 ) + =================================================== + |S| = 0.29008E+01 + pressure = -.152E+01 au + = -.448E+03 Mbar + = -.448E+05 GPa + = -.442E+09 atm + + + dE/da = -2.44181 + dE/db = -1.29483 + dE/dc = -0.86907 + dE/dalpha = 1.04677 + dE/dbeta = -0.33784 + dE/dgamma = 0.17639 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222523E+00 + main loop : 0.541627E+01 + epilogue : 0.353382E-01 + total : 0.567413E+01 + cputime/step: 0.135407E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.360594E-01 0.901484E-02 + dot products : 0.492960E+00 0.123240E+00 + geodesic : 0.897100E-01 0.224275E-01 + ffm_dgemm : 0.161741E-01 0.404352E-02 + fmf_dgemm : 0.467746E-01 0.116937E-01 + m_diagonalize : 0.244212E-02 0.610530E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127919E-01 0.319797E-02 + local pseudopotentials : 0.497341E-02 0.124335E-02 + non-local pseudopotentials : 0.726973E+00 0.181743E+00 + hartree potentials : 0.647306E-03 0.161827E-03 + ion-ion interaction : 0.119902E+01 0.299754E+00 + structure factors : 0.369153E-01 0.922883E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.441968E-01 0.110492E-01 + queue fft : 0.189421E+00 0.473552E-01 + queue fft (serial) : 0.113857E+00 0.284643E-01 + queue fft (message passing): 0.619264E-01 0.154816E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:23:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -200.50961985 -1.7D+00 2.44181 0.37369 0.07912 0.55120 932.2 + + + Restricting large step in mode 64 eval= 1.4D+00 step= 9.9D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.8D+00 step= 4.1D-01 new= 3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:23:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 12x 24x 28 --> 12x 28x 30 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.555 -0.750 0.000 > + a2=< 0.000 11.840 0.000 > + a3=< 1.413 1.892 13.525 > + reciprocal: b1=< 1.131 0.000 -0.118 > + b2=< 0.072 0.531 -0.082 > + b3=< 0.000 0.000 0.465 > + lattice: a= 5.606 b= 11.840 c= 13.730 + alpha= 82.079 beta= 85.206 gamma= 97.686 + omega= 889.6 + + density cutoff= 21.000 fft= 12x 28x 30( 2045 waves 2045 per task) + wavefnc cutoff= 21.000 fft= 12x 28x 30( 2045 waves 2045 per task) + ewald summation: cut radius= 1.78 and 8 + madelung= 1.30046792 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:23:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2013455517E+03 -0.16086E-03 0.31173E-01 + 20 -0.2013459569E+03 -0.11838E-04 0.40524E-04 + 30 -0.2013460388E+03 -0.65399E-05 0.14044E-04 + 40 -0.2013460997E+03 -0.61158E-05 0.13952E-04 + 50 -0.2013461432E+03 -0.20471E-05 0.57023E-05 + 60 -0.2013461513E+03 -0.22320E-06 0.53335E-06 + 70 -0.2013461521E+03 -0.31894E-07 0.46727E-07 + 80 -0.2013461522E+03 -0.89760E-08 0.10855E-07 + 90 -0.2013461523E+03 -0.24492E-08 0.18942E-08 + 100 -0.2013461523E+03 -0.16848E-08 0.15027E-08 + 110 -0.2013461523E+03 -0.10375E-08 0.11225E-08 + 120 -0.2013461523E+03 -0.78767E-09 0.57402E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:24:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2013461523E+03 ( -0.95879E+01/ion) + total orbital energy: 0.1742296585E+01 ( 0.36298E-01/electron) + hartree energy : 0.1139863880E+03 ( 0.23747E+01/electron) + exc-corr energy : -0.5516038103E+02 ( -0.11492E+01/electron) + ion-ion energy : -0.1052419830E+03 ( -0.50115E+01/ion) + + kinetic (planewave) : 0.1644375363E+03 ( 0.34258E+01/electron) + V_local (planewave) : -0.3200876338E+03 ( -0.66685E+01/electron) + V_nl (planewave) : 0.7199212256E+00 ( 0.14998E-01/electron) + V_Coul (planewave) : 0.2279727760E+03 ( 0.47494E+01/electron) + V_xc. (planewave) : -0.7130030310E+02 ( -0.14854E+01/electron) + Virial Coefficient : -0.9894045081E+00 + + orbital energies: + 0.4883001E+00 ( 13.287eV) + 0.4486629E+00 ( 12.209eV) + 0.4432420E+00 ( 12.061eV) + 0.4013124E+00 ( 10.920eV) + 0.3868094E+00 ( 10.526eV) + 0.3772650E+00 ( 10.266eV) + 0.3647922E+00 ( 9.927eV) + 0.3402511E+00 ( 9.259eV) + 0.3386184E+00 ( 9.214eV) + 0.3137441E+00 ( 8.537eV) + 0.3137000E+00 ( 8.536eV) + 0.3032472E+00 ( 8.252eV) + 0.2530056E+00 ( 6.885eV) + 0.2342022E+00 ( 6.373eV) + 0.2223950E+00 ( 6.052eV) + 0.2057215E+00 ( 5.598eV) + 0.2030313E+00 ( 5.525eV) + 0.1996688E+00 ( 5.433eV) + 0.1830475E+00 ( 4.981eV) + 0.1559799E+00 ( 4.244eV) + 0.1416853E+00 ( 3.855eV) + 0.1082911E+00 ( 2.947eV) + 0.9112034E-01 ( 2.480eV) + 0.7833964E-01 ( 2.132eV) + 0.6631596E-01 ( 1.805eV) + 0.3341882E-01 ( 0.909eV) + 0.3187855E-01 ( 0.867eV) + 0.2377721E-01 ( 0.647eV) + 0.1964538E-01 ( 0.535eV) + 0.4075978E-02 ( 0.111eV) + -0.1062158E-01 ( -0.289eV) + -0.2689831E-01 ( -0.732eV) + -0.5822507E-01 ( -1.584eV) + -0.6402480E-01 ( -1.742eV) + -0.1440198E+00 ( -3.919eV) + -0.1472816E+00 ( -4.008eV) + -0.2697230E+00 ( -7.340eV) + -0.2746914E+00 ( -7.475eV) + -0.2864464E+00 ( -7.795eV) + -0.3109910E+00 ( -8.463eV) + -0.4078069E+00 ( -11.097eV) + -0.4267204E+00 ( -11.612eV) + -0.4718975E+00 ( -12.841eV) + -0.4802699E+00 ( -13.069eV) + -0.5792939E+00 ( -15.764eV) + -0.5866547E+00 ( -15.964eV) + -0.6764264E+00 ( -18.407eV) + -0.6824038E+00 ( -18.569eV) + + Total PSPW energy : -0.2013461523E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.345109E+01 + main loop : 0.572093E+02 + epilogue : 0.412488E-01 + total : 0.607017E+02 + cputime/step: 0.221742E+00 ( 258 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.409162E+00 0.158590E-02 + dot products : 0.122089E+02 0.473213E-01 + geodesic : 0.117736E+02 0.456340E-01 + ffm_dgemm : 0.197930E+01 0.767170E-02 + fmf_dgemm : 0.782531E+01 0.303307E-01 + m_diagonalize : 0.127647E+00 0.494756E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.103107E+01 0.399638E-02 + local pseudopotentials : 0.714064E-03 0.276769E-05 + non-local pseudopotentials : 0.170423E+02 0.660555E-01 + hartree potentials : 0.423462E-01 0.164133E-03 + ion-ion interaction : 0.346314E+01 0.134230E-01 + structure factors : 0.375419E+00 0.145511E-02 + phase factors : 0.638962E-04 0.247660E-06 + masking and packing : 0.133089E+01 0.515848E-02 + queue fft : 0.160701E+02 0.622871E-01 + queue fft (serial) : 0.978577E+01 0.379293E-01 + queue fft (message passing): 0.509649E+01 0.197538E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:24:48 2011 <<< + Line search: + step= 1.00 grad=-6.7D-01 hess=-1.7D-01 energy= -201.346152 mode=negative + new step= 2.00 predicted energy= -202.520928 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:24:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.568 -0.747 0.000 > + a2=< 0.000 12.105 0.000 > + a3=< 1.424 1.999 13.845 > + reciprocal: b1=< 1.128 0.000 -0.116 > + b2=< 0.070 0.519 -0.082 > + b3=< 0.000 0.000 0.454 > + lattice: a= 5.618 b= 12.105 c= 14.061 + alpha= 81.828 beta= 85.328 gamma= 97.645 + omega= 933.2 + + density cutoff= 21.000 fft= 12x 28x 30( 2151 waves 2151 per task) + wavefnc cutoff= 21.000 fft= 12x 28x 30( 2151 waves 2151 per task) + ewald summation: cut radius= 1.79 and 8 + madelung= 1.27388937 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:24:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2022052190E+03 -0.17742E-03 0.31652E-01 + 20 -0.2022058682E+03 -0.34831E-04 0.94301E-04 + 30 -0.2022060444E+03 -0.10830E-04 0.33448E-04 + 40 -0.2022061543E+03 -0.10062E-04 0.13535E-04 + 50 -0.2022062083E+03 -0.20990E-05 0.43022E-05 + 60 -0.2022062176E+03 -0.40316E-06 0.60209E-06 + 70 -0.2022062195E+03 -0.96972E-07 0.83048E-07 + 80 -0.2022062199E+03 -0.16522E-07 0.23443E-07 + 90 -0.2022062200E+03 -0.20459E-08 0.45602E-08 + 100 -0.2022062200E+03 -0.14109E-08 0.94934E-09 + 110 -0.2022062200E+03 -0.96755E-09 0.69015E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:25:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2022062200E+03 ( -0.96289E+01/ion) + total orbital energy: -0.3960482289E+00 ( -0.82510E-02/electron) + hartree energy : 0.1152249818E+03 ( 0.24005E+01/electron) + exc-corr energy : -0.5472113598E+02 ( -0.11400E+01/electron) + ion-ion energy : -0.1025961197E+03 ( -0.48855E+01/ion) + + kinetic (planewave) : 0.1622535452E+03 ( 0.33803E+01/electron) + V_local (planewave) : -0.3227706055E+03 ( -0.67244E+01/electron) + V_nl (planewave) : 0.4031141151E+00 ( 0.83982E-02/electron) + V_Coul (planewave) : 0.2304499636E+03 ( 0.48010E+01/electron) + V_xc. (planewave) : -0.7073206570E+02 ( -0.14736E+01/electron) + Virial Coefficient : -0.1002440922E+01 + + orbital energies: + 0.4586350E+00 ( 12.480eV) + 0.4185736E+00 ( 11.390eV) + 0.4137245E+00 ( 11.258eV) + 0.3733417E+00 ( 10.159eV) + 0.3561679E+00 ( 9.692eV) + 0.3437859E+00 ( 9.355eV) + 0.3395050E+00 ( 9.238eV) + 0.3164421E+00 ( 8.611eV) + 0.3135585E+00 ( 8.532eV) + 0.2875365E+00 ( 7.824eV) + 0.2846172E+00 ( 7.745eV) + 0.2723743E+00 ( 7.412eV) + 0.2309859E+00 ( 6.285eV) + 0.2105044E+00 ( 5.728eV) + 0.1985195E+00 ( 5.402eV) + 0.1826070E+00 ( 4.969eV) + 0.1819787E+00 ( 4.952eV) + 0.1760714E+00 ( 4.791eV) + 0.1609641E+00 ( 4.380eV) + 0.1348836E+00 ( 3.670eV) + 0.1158537E+00 ( 3.153eV) + 0.8476956E-01 ( 2.307eV) + 0.7624418E-01 ( 2.075eV) + 0.6499804E-01 ( 1.769eV) + 0.4391427E-01 ( 1.195eV) + 0.1769318E-01 ( 0.481eV) + 0.1545799E-01 ( 0.421eV) + 0.5107984E-02 ( 0.139eV) + 0.3676191E-02 ( 0.100eV) + -0.8006999E-02 ( -0.218eV) + -0.3234688E-01 ( -0.880eV) + -0.5091025E-01 ( -1.385eV) + -0.7675985E-01 ( -2.089eV) + -0.8024911E-01 ( -2.184eV) + -0.1641830E+00 ( -4.468eV) + -0.1670333E+00 ( -4.545eV) + -0.2935452E+00 ( -7.988eV) + -0.2973577E+00 ( -8.092eV) + -0.3097290E+00 ( -8.428eV) + -0.3318296E+00 ( -9.030eV) + -0.4292984E+00 ( -11.682eV) + -0.4471364E+00 ( -12.167eV) + -0.4959187E+00 ( -13.495eV) + -0.5031099E+00 ( -13.690eV) + -0.6011599E+00 ( -16.359eV) + -0.6074453E+00 ( -16.530eV) + -0.6896566E+00 ( -18.767eV) + -0.6948399E+00 ( -18.908eV) + + Total PSPW energy : -0.2022062200E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.342399E+01 + main loop : 0.558392E+02 + epilogue : 0.403161E-01 + total : 0.593035E+02 + cputime/step: 0.227915E+00 ( 245 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.393636E+00 0.160668E-02 + dot products : 0.144641E+02 0.590373E-01 + geodesic : 0.116805E+02 0.476757E-01 + ffm_dgemm : 0.198348E+01 0.809583E-02 + fmf_dgemm : 0.721641E+01 0.294547E-01 + m_diagonalize : 0.123068E+00 0.502319E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.978204E+00 0.399267E-02 + local pseudopotentials : 0.720978E-03 0.294277E-05 + non-local pseudopotentials : 0.158783E+02 0.648094E-01 + hartree potentials : 0.434356E-01 0.177288E-03 + ion-ion interaction : 0.317111E+01 0.129433E-01 + structure factors : 0.382548E+00 0.156142E-02 + phase factors : 0.901222E-04 0.367846E-06 + masking and packing : 0.135924E+01 0.554791E-02 + queue fft : 0.159062E+02 0.649235E-01 + queue fft (serial) : 0.939752E+01 0.383572E-01 + queue fft (message passing): 0.532135E+01 0.217198E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:25:48 2011 <<< + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.77992863 6.48215870 4.02793461 + 2 Si 14.0000 5.21204750 6.87439881 9.81709551 + 3 Si 14.0000 1.78365020 10.51644376 4.03001137 + 4 Si 14.0000 5.20832593 2.84011376 9.81501875 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.20842638 11.71233821 13.84419942 + 7 Mg 12.0000 2.78354975 1.64421930 0.00083070 + 8 O 8.0000 1.27606999 10.18690042 1.62817554 + 9 O 8.0000 5.71590614 3.16965709 12.21685458 + 10 O 8.0000 4.04139060 7.78318813 1.55895039 + 11 O 8.0000 2.95058553 5.57336938 12.28607973 + 12 O 8.0000 1.26994490 6.15423487 1.62817554 + 13 O 8.0000 5.72203123 7.20232264 12.21685458 + 14 O 8.0000 0.60640230 11.92305625 4.81945498 + 15 O 8.0000 6.38557382 1.43350126 9.02557513 + 16 O 8.0000 3.39405613 11.33625327 4.83745352 + 17 O 8.0000 3.59792000 2.02030424 9.00757660 + 18 O 8.0000 1.84855252 8.62413151 4.82360849 + 19 O 8.0000 5.14342361 4.73242600 9.02142163 + 20 H 1.0000 4.29259591 7.96679234 2.81054111 + 21 H 1.0000 2.69938021 5.38976517 11.03448900 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.568 -0.747 0.000 > + a2=< 0.000 12.105 0.000 > + a3=< 1.424 1.999 13.845 > + a= 5.618 b= 12.105 c= 14.061 + alpha= 81.828 beta= 85.328 gamma= 97.645 + omega= 933.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.128 0.000 -0.116 > + b2=< 0.070 0.519 -0.082 > + b3=< 0.000 0.000 0.454 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:25:48 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.568 -0.747 0.000 > + a2=< 0.000 12.105 0.000 > + a3=< 1.424 1.999 13.845 > + reciprocal: b1=< 1.128 0.000 -0.116 > + b2=< 0.070 0.519 -0.082 > + b3=< 0.000 0.000 0.454 > + lattice: a= 5.618 b= 12.105 c= 14.061 + alpha= 81.828 beta= 85.328 gamma= 97.645 + omega= 933.2 + + density cutoff= 21.000 fft= 12x 28x 30( 2151 waves 2151 per task) + wavefnc cutoff= 21.000 fft= 12x 28x 30( 2151 waves 2151 per task) + ewald summation: cut radius= 1.79 and 8 + madelung= 1.27388937 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:25:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2022062200E+03 -0.52633E-09 0.39025E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:25:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2022062200E+03 ( -0.96289E+01/ion) + total orbital energy: -0.3960486442E+00 ( -0.82510E-02/electron) + hartree energy : 0.1152249814E+03 ( 0.24005E+01/electron) + exc-corr energy : -0.5472113596E+02 ( -0.11400E+01/electron) + ion-ion energy : -0.1025961197E+03 ( -0.48855E+01/ion) + + kinetic (planewave) : 0.1622535447E+03 ( 0.33803E+01/electron) + V_local (planewave) : -0.3227706052E+03 ( -0.67244E+01/electron) + V_nl (planewave) : 0.4031146957E+00 ( 0.83982E-02/electron) + V_Coul (planewave) : 0.2304499628E+03 ( 0.48010E+01/electron) + V_xc. (planewave) : -0.7073206566E+02 ( -0.14736E+01/electron) + Virial Coefficient : -0.1002440924E+01 + + orbital energies: + 0.4586350E+00 ( 12.480eV) + 0.4185736E+00 ( 11.390eV) + 0.4137245E+00 ( 11.258eV) + 0.3733417E+00 ( 10.159eV) + 0.3561678E+00 ( 9.692eV) + 0.3437859E+00 ( 9.355eV) + 0.3395049E+00 ( 9.238eV) + 0.3164421E+00 ( 8.611eV) + 0.3135585E+00 ( 8.532eV) + 0.2875365E+00 ( 7.824eV) + 0.2846172E+00 ( 7.745eV) + 0.2723743E+00 ( 7.412eV) + 0.2309859E+00 ( 6.285eV) + 0.2105044E+00 ( 5.728eV) + 0.1985195E+00 ( 5.402eV) + 0.1826070E+00 ( 4.969eV) + 0.1819787E+00 ( 4.952eV) + 0.1760714E+00 ( 4.791eV) + 0.1609641E+00 ( 4.380eV) + 0.1348836E+00 ( 3.670eV) + 0.1158537E+00 ( 3.153eV) + 0.8476956E-01 ( 2.307eV) + 0.7624419E-01 ( 2.075eV) + 0.6499805E-01 ( 1.769eV) + 0.4391426E-01 ( 1.195eV) + 0.1769319E-01 ( 0.481eV) + 0.1545798E-01 ( 0.421eV) + 0.5107989E-02 ( 0.139eV) + 0.3676197E-02 ( 0.100eV) + -0.8006999E-02 ( -0.218eV) + -0.3234687E-01 ( -0.880eV) + -0.5091024E-01 ( -1.385eV) + -0.7675985E-01 ( -2.089eV) + -0.8024911E-01 ( -2.184eV) + -0.1641830E+00 ( -4.468eV) + -0.1670334E+00 ( -4.545eV) + -0.2935453E+00 ( -7.988eV) + -0.2973578E+00 ( -8.092eV) + -0.3097290E+00 ( -8.428eV) + -0.3318296E+00 ( -9.030eV) + -0.4292983E+00 ( -11.682eV) + -0.4471364E+00 ( -12.167eV) + -0.4959187E+00 ( -13.495eV) + -0.5031098E+00 ( -13.690eV) + -0.6011600E+00 ( -16.359eV) + -0.6074453E+00 ( -16.530eV) + -0.6896566E+00 ( -18.767eV) + -0.6948399E+00 ( -18.908eV) + + Total PSPW energy : -0.2022062200E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.05663 -0.03176 -0.03311 ) + ( 0.23786 -1.00884 -0.16712 ) + ( 0.07614 -0.08411 -0.61974 ) + =================================================== + |S| = 0.23940E+01 + pressure = -.123E+01 au + = -.361E+03 Mbar + = -.361E+05 GPa + = -.357E+09 atm + + + dE/da = -2.06999 + dE/db = -1.00884 + dE/dc = -0.63733 + dE/dalpha = 1.02357 + dE/dbeta = -0.43297 + dE/dgamma = 0.27971 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.227057E+00 + main loop : 0.640101E+01 + epilogue : 0.405772E-01 + total : 0.666865E+01 + cputime/step: 0.160025E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.444424E-01 0.111106E-01 + dot products : 0.624855E+00 0.156214E+00 + geodesic : 0.565507E-01 0.141377E-01 + ffm_dgemm : 0.209599E-01 0.523996E-02 + fmf_dgemm : 0.522678E-01 0.130669E-01 + m_diagonalize : 0.243568E-02 0.608921E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.159490E-01 0.398725E-02 + local pseudopotentials : 0.536966E-02 0.134242E-02 + non-local pseudopotentials : 0.907782E+00 0.226946E+00 + hartree potentials : 0.700235E-03 0.175059E-03 + ion-ion interaction : 0.119634E+01 0.299086E+00 + structure factors : 0.408521E-01 0.102130E-01 + phase factors : 0.708103E-04 0.177026E-04 + masking and packing : 0.494435E-01 0.123609E-01 + queue fft : 0.250600E+00 0.626499E-01 + queue fft (serial) : 0.152362E+00 0.380905E-01 + queue fft (message passing): 0.805836E-01 0.201459E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:25:54 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -202.20622001 -1.7D+00 2.06999 0.31902 0.10220 0.66256 1058.9 + + + Restricting large step in mode 1 eval= 9.1D-01 step= 7.9D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.3D+00 step= 7.5D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.94 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:25:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.580 -0.743 0.000 > + a2=< 0.000 12.408 0.000 > + a3=< 1.419 2.093 14.093 > + reciprocal: b1=< 1.126 0.000 -0.113 > + b2=< 0.067 0.506 -0.082 > + b3=< 0.000 0.000 0.446 > + lattice: a= 5.629 b= 12.408 c= 14.318 + alpha= 81.593 beta= 85.474 gamma= 97.583 + omega= 975.8 + + density cutoff= 21.000 fft= 12x 28x 30( 2234 waves 2234 per task) + wavefnc cutoff= 21.000 fft= 12x 28x 30( 2234 waves 2234 per task) + ewald summation: cut radius= 1.79 and 8 + madelung= 1.24972314 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:25:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2028911340E+03 -0.14176E-03 0.26278E-01 + 20 -0.2028915154E+03 -0.15210E-04 0.35568E-04 + 30 -0.2028916053E+03 -0.53165E-05 0.16437E-04 + 40 -0.2028916530E+03 -0.41868E-05 0.68328E-05 + 50 -0.2028916753E+03 -0.68659E-06 0.15137E-05 + 60 -0.2028916777E+03 -0.71260E-07 0.14236E-06 + 70 -0.2028916780E+03 -0.13506E-07 0.10996E-07 + 80 -0.2028916780E+03 -0.30759E-08 0.44149E-08 + 90 -0.2028916780E+03 -0.77871E-09 0.25575E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:26:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2028916780E+03 ( -0.96615E+01/ion) + total orbital energy: -0.2242721647E+01 ( -0.46723E-01/electron) + hartree energy : 0.1164034448E+03 ( 0.24251E+01/electron) + exc-corr energy : -0.5431640369E+02 ( -0.11316E+01/electron) + ion-ion energy : -0.1001375271E+03 ( -0.47685E+01/ion) + + kinetic (planewave) : 0.1601802357E+03 ( 0.33371E+01/electron) + V_local (planewave) : -0.3252139520E+03 ( -0.67753E+01/electron) + V_nl (planewave) : 0.1925241524E+00 ( 0.40109E-02/electron) + V_Coul (planewave) : 0.2328068897E+03 ( 0.48501E+01/electron) + V_xc. (planewave) : -0.7020841919E+02 ( -0.14627E+01/electron) + Virial Coefficient : -0.1014001238E+01 + + orbital energies: + 0.4318871E+00 ( 11.752eV) + 0.3907051E+00 ( 10.632eV) + 0.3879912E+00 ( 10.558eV) + 0.3483789E+00 ( 9.480eV) + 0.3297842E+00 ( 8.974eV) + 0.3153848E+00 ( 8.582eV) + 0.3151728E+00 ( 8.576eV) + 0.2959921E+00 ( 8.054eV) + 0.2922781E+00 ( 7.953eV) + 0.2666299E+00 ( 7.255eV) + 0.2594635E+00 ( 7.060eV) + 0.2457253E+00 ( 6.687eV) + 0.2128952E+00 ( 5.793eV) + 0.1910883E+00 ( 5.200eV) + 0.1788648E+00 ( 4.867eV) + 0.1645164E+00 ( 4.477eV) + 0.1631341E+00 ( 4.439eV) + 0.1574481E+00 ( 4.284eV) + 0.1405951E+00 ( 3.826eV) + 0.1153379E+00 ( 3.139eV) + 0.9264072E-01 ( 2.521eV) + 0.6515839E-01 ( 1.773eV) + 0.6455365E-01 ( 1.757eV) + 0.5522214E-01 ( 1.503eV) + 0.2586157E-01 ( 0.704eV) + 0.7246077E-02 ( 0.197eV) + 0.5909118E-03 ( 0.016eV) + -0.8437475E-02 ( -0.230eV) + -0.9815284E-02 ( -0.267eV) + -0.1954139E-01 ( -0.532eV) + -0.5227276E-01 ( -1.422eV) + -0.7184736E-01 ( -1.955eV) + -0.9205841E-01 ( -2.505eV) + -0.9429843E-01 ( -2.566eV) + -0.1831917E+00 ( -4.985eV) + -0.1856598E+00 ( -5.052eV) + -0.3150771E+00 ( -8.574eV) + -0.3182108E+00 ( -8.659eV) + -0.3296483E+00 ( -8.970eV) + -0.3499429E+00 ( -9.523eV) + -0.4491282E+00 ( -12.221eV) + -0.4658583E+00 ( -12.677eV) + -0.5157524E+00 ( -14.034eV) + -0.5220195E+00 ( -14.205eV) + -0.6202153E+00 ( -16.877eV) + -0.6256574E+00 ( -17.025eV) + -0.7013838E+00 ( -19.086eV) + -0.7058904E+00 ( -19.208eV) + + Total PSPW energy : -0.2028916780E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.342271E+01 + main loop : 0.447268E+02 + epilogue : 0.405860E-01 + total : 0.481901E+02 + cputime/step: 0.224758E+00 ( 199 evalulations, 86 linesearches) + + +Time spent doing total step + FFTs : 0.318737E+00 0.160169E-02 + dot products : 0.115143E+02 0.578606E-01 + geodesic : 0.884522E+01 0.444483E-01 + ffm_dgemm : 0.168541E+01 0.846940E-02 + fmf_dgemm : 0.590553E+01 0.296760E-01 + m_diagonalize : 0.995812E-01 0.500408E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.794913E+00 0.399454E-02 + local pseudopotentials : 0.800848E-03 0.402436E-05 + non-local pseudopotentials : 0.130493E+02 0.655745E-01 + hartree potentials : 0.340285E-01 0.170998E-03 + ion-ion interaction : 0.259263E+01 0.130283E-01 + structure factors : 0.318467E+00 0.160033E-02 + phase factors : 0.748634E-04 0.376198E-06 + masking and packing : 0.109902E+01 0.552271E-02 + queue fft : 0.127751E+02 0.641966E-01 + queue fft (serial) : 0.760584E+01 0.382203E-01 + queue fft (message passing): 0.423715E+01 0.212922E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:26:42 2011 <<< + Line search: + step= 0.94 grad=-5.3D-01 hess=-2.1D-01 energy= -202.891678 mode=negative + new step= 1.87 predicted energy= -203.952313 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:26:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 12x 28x 30 --> 12x 28x 32 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.592 -0.738 0.000 > + a2=< 0.000 12.711 0.000 > + a3=< 1.412 2.190 14.341 > + reciprocal: b1=< 1.124 0.000 -0.111 > + b2=< 0.065 0.494 -0.082 > + b3=< 0.000 0.000 0.438 > + lattice: a= 5.640 b= 12.711 c= 14.576 + alpha= 81.358 beta= 85.619 gamma= 97.521 + omega= 1019.3 + + density cutoff= 21.000 fft= 12x 28x 32( 2341 waves 2341 per task) + wavefnc cutoff= 21.000 fft= 12x 28x 32( 2341 waves 2341 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.22525335 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:26:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2035738222E+03 -0.13178E-03 0.27750E-01 + 20 -0.2035741501E+03 -0.88461E-05 0.21240E-04 + 30 -0.2035741901E+03 -0.17590E-05 0.42269E-05 + 40 -0.2035742036E+03 -0.11477E-05 0.24911E-05 + 50 -0.2035742113E+03 -0.40553E-06 0.60168E-06 + 60 -0.2035742131E+03 -0.52734E-07 0.10231E-06 + 70 -0.2035742133E+03 -0.80472E-08 0.62903E-08 + 80 -0.2035742133E+03 -0.27861E-08 0.36059E-08 + 90 -0.2035742133E+03 -0.87401E-09 0.20282E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:27:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2035742133E+03 ( -0.96940E+01/ion) + total orbital energy: -0.3916983785E+01 ( -0.81604E-01/electron) + hartree energy : 0.1176990704E+03 ( 0.24521E+01/electron) + exc-corr energy : -0.5398289665E+02 ( -0.11246E+01/electron) + ion-ion energy : -0.9775389402E+02 ( -0.46549E+01/ion) + + kinetic (planewave) : 0.1584443574E+03 ( 0.33009E+01/electron) + V_local (planewave) : -0.3278688493E+03 ( -0.68306E+01/electron) + V_nl (planewave) : -0.1120012138E+00 ( -0.23334E-02/electron) + V_Coul (planewave) : 0.2353981408E+03 ( 0.49041E+01/electron) + V_xc. (planewave) : -0.6977863155E+02 ( -0.14537E+01/electron) + Virial Coefficient : -0.1024721510E+01 + + orbital energies: + 0.4058476E+00 ( 11.044eV) + 0.3641418E+00 ( 9.909eV) + 0.3640181E+00 ( 9.906eV) + 0.3248088E+00 ( 8.839eV) + 0.3055709E+00 ( 8.315eV) + 0.2944790E+00 ( 8.013eV) + 0.2910728E+00 ( 7.921eV) + 0.2754235E+00 ( 7.495eV) + 0.2694299E+00 ( 7.332eV) + 0.2484175E+00 ( 6.760eV) + 0.2359688E+00 ( 6.421eV) + 0.2208863E+00 ( 6.011eV) + 0.1945386E+00 ( 5.294eV) + 0.1738757E+00 ( 4.731eV) + 0.1612621E+00 ( 4.388eV) + 0.1474916E+00 ( 4.013eV) + 0.1465756E+00 ( 3.989eV) + 0.1402450E+00 ( 3.816eV) + 0.1207495E+00 ( 3.286eV) + 0.9833682E-01 ( 2.676eV) + 0.7168812E-01 ( 1.951eV) + 0.5371690E-01 ( 1.462eV) + 0.4653850E-01 ( 1.266eV) + 0.4467862E-01 ( 1.216eV) + 0.9929382E-02 ( 0.270eV) + -0.2887362E-02 ( -0.079eV) + -0.1258062E-01 ( -0.342eV) + -0.1871314E-01 ( -0.509eV) + -0.2264318E-01 ( -0.616eV) + -0.3356645E-01 ( -0.913eV) + -0.7032510E-01 ( -1.914eV) + -0.8959508E-01 ( -2.438eV) + -0.1061607E+00 ( -2.889eV) + -0.1078426E+00 ( -2.935eV) + -0.2003434E+00 ( -5.452eV) + -0.2025977E+00 ( -5.513eV) + -0.3332860E+00 ( -9.069eV) + -0.3358193E+00 ( -9.138eV) + -0.3469216E+00 ( -9.440eV) + -0.3657722E+00 ( -9.953eV) + -0.4664140E+00 ( -12.692eV) + -0.4820509E+00 ( -13.117eV) + -0.5314463E+00 ( -14.462eV) + -0.5369460E+00 ( -14.611eV) + -0.6355773E+00 ( -17.295eV) + -0.6403340E+00 ( -17.425eV) + -0.7112039E+00 ( -19.353eV) + -0.7151566E+00 ( -19.461eV) + + Total PSPW energy : -0.2035742133E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.366939E+01 + main loop : 0.465953E+02 + epilogue : 0.429959E-01 + total : 0.503077E+02 + cputime/step: 0.238950E+00 ( 195 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.322754E+00 0.165515E-02 + dot products : 0.120700E+02 0.618975E-01 + geodesic : 0.910625E+01 0.466987E-01 + ffm_dgemm : 0.180429E+01 0.925276E-02 + fmf_dgemm : 0.626774E+01 0.321423E-01 + m_diagonalize : 0.983155E-01 0.504182E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.830963E+00 0.426135E-02 + local pseudopotentials : 0.828028E-03 0.424630E-05 + non-local pseudopotentials : 0.139352E+02 0.714624E-01 + hartree potentials : 0.339170E-01 0.173933E-03 + ion-ion interaction : 0.259108E+01 0.132876E-01 + structure factors : 0.333563E+00 0.171058E-02 + phase factors : 0.832081E-04 0.426708E-06 + masking and packing : 0.113298E+01 0.581014E-02 + queue fft : 0.131945E+02 0.676639E-01 + queue fft (serial) : 0.782336E+01 0.401198E-01 + queue fft (message passing): 0.441626E+01 0.226475E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:27:33 2011 <<< + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.78236687 6.84430681 4.17214924 + 2 Si 14.0000 5.22168832 7.31813483 10.16858303 + 3 Si 14.0000 1.78610156 11.08034917 4.17430035 + 4 Si 14.0000 5.21795364 3.08209248 10.16643193 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.20872703 12.41274684 14.33987183 + 7 Mg 12.0000 2.79532817 1.74969481 0.00086044 + 8 O 8.0000 1.27941095 10.71627299 1.68647012 + 9 O 8.0000 5.72464425 3.44616865 12.65426216 + 10 O 8.0000 4.05652143 8.21508438 1.61476645 + 11 O 8.0000 2.94753377 5.94735727 12.72596582 + 12 O 8.0000 1.27325993 6.48192298 1.68647012 + 13 O 8.0000 5.73079526 7.68051866 12.65426216 + 14 O 8.0000 0.60287337 12.55199554 4.99200891 + 15 O 8.0000 6.40118183 1.61044610 9.34872337 + 16 O 8.0000 3.40230126 11.95924999 5.01065186 + 17 O 8.0000 3.60175393 2.20319165 9.33008042 + 18 O 8.0000 1.85027488 9.09852805 4.99631112 + 19 O 8.0000 5.15378031 5.06391360 9.34442115 + 20 H 1.0000 4.30720692 8.41716648 2.91116865 + 21 H 1.0000 2.69684828 5.74527517 11.42956362 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.592 -0.738 0.000 > + a2=< 0.000 12.711 0.000 > + a3=< 1.412 2.190 14.341 > + a= 5.640 b= 12.711 c= 14.576 + alpha= 81.358 beta= 85.619 gamma= 97.521 + omega= 1019.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.124 0.000 -0.111 > + b2=< 0.065 0.494 -0.082 > + b3=< 0.000 0.000 0.438 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:27:33 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.592 -0.738 0.000 > + a2=< 0.000 12.711 0.000 > + a3=< 1.412 2.190 14.341 > + reciprocal: b1=< 1.124 0.000 -0.111 > + b2=< 0.065 0.494 -0.082 > + b3=< 0.000 0.000 0.438 > + lattice: a= 5.640 b= 12.711 c= 14.576 + alpha= 81.358 beta= 85.619 gamma= 97.521 + omega= 1019.3 + + density cutoff= 21.000 fft= 12x 28x 32( 2341 waves 2341 per task) + wavefnc cutoff= 21.000 fft= 12x 28x 32( 2341 waves 2341 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.22525335 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:27:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2035742133E+03 -0.37569E-09 0.28692E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:27:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2035742133E+03 ( -0.96940E+01/ion) + total orbital energy: -0.3916984348E+01 ( -0.81604E-01/electron) + hartree energy : 0.1176990698E+03 ( 0.24521E+01/electron) + exc-corr energy : -0.5398289658E+02 ( -0.11246E+01/electron) + ion-ion energy : -0.9775389402E+02 ( -0.46549E+01/ion) + + kinetic (planewave) : 0.1584443585E+03 ( 0.33009E+01/electron) + V_local (planewave) : -0.3278688486E+03 ( -0.68306E+01/electron) + V_nl (planewave) : -0.1120024480E+00 ( -0.23334E-02/electron) + V_Coul (planewave) : 0.2353981397E+03 ( 0.49041E+01/electron) + V_xc. (planewave) : -0.6977863146E+02 ( -0.14537E+01/electron) + Virial Coefficient : -0.1024721513E+01 + + orbital energies: + 0.4058476E+00 ( 11.044eV) + 0.3641418E+00 ( 9.909eV) + 0.3640181E+00 ( 9.906eV) + 0.3248088E+00 ( 8.839eV) + 0.3055709E+00 ( 8.315eV) + 0.2944790E+00 ( 8.013eV) + 0.2910728E+00 ( 7.921eV) + 0.2754234E+00 ( 7.495eV) + 0.2694298E+00 ( 7.332eV) + 0.2484175E+00 ( 6.760eV) + 0.2359688E+00 ( 6.421eV) + 0.2208863E+00 ( 6.011eV) + 0.1945386E+00 ( 5.294eV) + 0.1738757E+00 ( 4.731eV) + 0.1612621E+00 ( 4.388eV) + 0.1474916E+00 ( 4.013eV) + 0.1465756E+00 ( 3.989eV) + 0.1402450E+00 ( 3.816eV) + 0.1207495E+00 ( 3.286eV) + 0.9833682E-01 ( 2.676eV) + 0.7168811E-01 ( 1.951eV) + 0.5371690E-01 ( 1.462eV) + 0.4653849E-01 ( 1.266eV) + 0.4467863E-01 ( 1.216eV) + 0.9929375E-02 ( 0.270eV) + -0.2887359E-02 ( -0.079eV) + -0.1258063E-01 ( -0.342eV) + -0.1871313E-01 ( -0.509eV) + -0.2264319E-01 ( -0.616eV) + -0.3356646E-01 ( -0.913eV) + -0.7032510E-01 ( -1.914eV) + -0.8959507E-01 ( -2.438eV) + -0.1061607E+00 ( -2.889eV) + -0.1078426E+00 ( -2.935eV) + -0.2003434E+00 ( -5.452eV) + -0.2025977E+00 ( -5.513eV) + -0.3332860E+00 ( -9.069eV) + -0.3358193E+00 ( -9.138eV) + -0.3469216E+00 ( -9.440eV) + -0.3657722E+00 ( -9.953eV) + -0.4664140E+00 ( -12.692eV) + -0.4820509E+00 ( -13.117eV) + -0.5314463E+00 ( -14.462eV) + -0.5369460E+00 ( -14.611eV) + -0.6355773E+00 ( -17.295eV) + -0.6403340E+00 ( -17.425eV) + -0.7112039E+00 ( -19.353eV) + -0.7151566E+00 ( -19.461eV) + + Total PSPW energy : -0.2035742133E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.72827 -0.04077 -0.02024 ) + ( 0.16672 -0.71719 -0.15498 ) + ( 0.05417 -0.09933 -0.42006 ) + =================================================== + |S| = 0.19351E+01 + pressure = -.955E+00 au + = -.281E+03 Mbar + = -.281E+05 GPa + = -.277E+09 atm + + + dE/da = -1.73523 + dE/db = -0.71719 + dE/dc = -0.43854 + dE/dalpha = 1.26865 + dE/dbeta = -0.30964 + dE/dgamma = 0.39382 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.228831E+00 + main loop : 0.670918E+01 + epilogue : 0.426660E-01 + total : 0.698068E+01 + cputime/step: 0.167729E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.457232E-01 0.114308E-01 + dot products : 0.598872E+00 0.149718E+00 + geodesic : 0.671871E-01 0.167968E-01 + ffm_dgemm : 0.264039E-01 0.660098E-02 + fmf_dgemm : 0.595350E-01 0.148838E-01 + m_diagonalize : 0.239801E-02 0.599504E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170209E-01 0.425524E-02 + local pseudopotentials : 0.586319E-02 0.146580E-02 + non-local pseudopotentials : 0.900883E+00 0.225221E+00 + hartree potentials : 0.709534E-03 0.177383E-03 + ion-ion interaction : 0.119336E+01 0.298340E+00 + structure factors : 0.447199E-01 0.111800E-01 + phase factors : 0.617504E-04 0.154376E-04 + masking and packing : 0.540559E-01 0.135140E-01 + queue fft : 0.281152E+00 0.702879E-01 + queue fft (serial) : 0.162933E+00 0.407333E-01 + queue fft (message passing): 0.975165E-01 0.243791E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:27:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -203.57421333 -1.4D+00 1.73523 0.28433 0.09570 0.60527 1164.4 + + + Restricting large step in mode 1 eval= 8.0D-01 step= 7.6D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 8.6D-01 step= 6.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.87 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:27:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 12x 28x 32 --> 14x 28x 32 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.602 -0.732 0.000 > + a2=< 0.000 13.028 0.000 > + a3=< 1.410 2.288 14.516 > + reciprocal: b1=< 1.122 0.000 -0.109 > + b2=< 0.063 0.482 -0.082 > + b3=< 0.000 0.000 0.433 > + lattice: a= 5.650 b= 13.028 c= 14.763 + alpha= 81.084 beta= 85.718 gamma= 97.439 + omega= 1059.5 + + density cutoff= 21.000 fft= 14x 28x 32( 2433 waves 2433 per task) + wavefnc cutoff= 21.000 fft= 14x 28x 32( 2433 waves 2433 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.20396517 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:27:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2041362100E+03 -0.12104E-03 0.23019E-01 + 20 -0.2041364777E+03 -0.57657E-05 0.15680E-04 + 30 -0.2041365028E+03 -0.99791E-06 0.19355E-05 + 40 -0.2041365105E+03 -0.64838E-06 0.12772E-05 + 50 -0.2041365148E+03 -0.22128E-06 0.36291E-06 + 60 -0.2041365158E+03 -0.29103E-07 0.48293E-07 + 70 -0.2041365159E+03 -0.32808E-08 0.35878E-08 + 80 -0.2041365159E+03 -0.13908E-08 0.16401E-08 + 90 -0.2041365159E+03 -0.94609E-09 0.44478E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:28:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2041365159E+03 ( -0.97208E+01/ion) + total orbital energy: -0.5319451102E+01 ( -0.11082E+00/electron) + hartree energy : 0.1188038677E+03 ( 0.24751E+01/electron) + exc-corr energy : -0.5366909967E+02 ( -0.11181E+01/electron) + ion-ion energy : -0.9571742645E+02 ( -0.45580E+01/ion) + + kinetic (planewave) : 0.1569373805E+03 ( 0.32695E+01/electron) + V_local (planewave) : -0.3301323935E+03 ( -0.68778E+01/electron) + V_nl (planewave) : -0.3588444893E+00 ( -0.74759E-02/electron) + V_Coul (planewave) : 0.2376077353E+03 ( 0.49502E+01/electron) + V_xc. (planewave) : -0.6937332897E+02 ( -0.14453E+01/electron) + Virial Coefficient : -0.1033895373E+01 + + orbital energies: + 0.3831164E+00 ( 10.425eV) + 0.3441096E+00 ( 9.364eV) + 0.3409541E+00 ( 9.278eV) + 0.3047764E+00 ( 8.293eV) + 0.2832637E+00 ( 7.708eV) + 0.2749976E+00 ( 7.483eV) + 0.2707599E+00 ( 7.368eV) + 0.2588387E+00 ( 7.043eV) + 0.2512214E+00 ( 6.836eV) + 0.2325794E+00 ( 6.329eV) + 0.2156461E+00 ( 5.868eV) + 0.2007805E+00 ( 5.464eV) + 0.1800116E+00 ( 4.898eV) + 0.1595660E+00 ( 4.342eV) + 0.1464004E+00 ( 3.984eV) + 0.1329254E+00 ( 3.617eV) + 0.1307564E+00 ( 3.558eV) + 0.1242693E+00 ( 3.382eV) + 0.1049701E+00 ( 2.856eV) + 0.8503349E-01 ( 2.314eV) + 0.5463852E-01 ( 1.487eV) + 0.4507978E-01 ( 1.227eV) + 0.3894821E-01 ( 1.060eV) + 0.2970052E-01 ( 0.808eV) + -0.2182991E-02 ( -0.059eV) + -0.1075311E-01 ( -0.293eV) + -0.2133351E-01 ( -0.581eV) + -0.2724368E-01 ( -0.741eV) + -0.3290393E-01 ( -0.895eV) + -0.4556147E-01 ( -1.240eV) + -0.8496055E-01 ( -2.312eV) + -0.1034663E+00 ( -2.815eV) + -0.1178506E+00 ( -3.207eV) + -0.1183953E+00 ( -3.222eV) + -0.2148611E+00 ( -5.847eV) + -0.2169974E+00 ( -5.905eV) + -0.3496903E+00 ( -9.516eV) + -0.3518826E+00 ( -9.575eV) + -0.3616450E+00 ( -9.841eV) + -0.3793703E+00 ( -10.323eV) + -0.4810680E+00 ( -13.091eV) + -0.4957254E+00 ( -13.489eV) + -0.5439230E+00 ( -14.801eV) + -0.5488916E+00 ( -14.936eV) + -0.6478138E+00 ( -17.628eV) + -0.6520304E+00 ( -17.743eV) + -0.7205337E+00 ( -19.607eV) + -0.7239850E+00 ( -19.701eV) + + Total PSPW energy : -0.2041365159E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.415923E+01 + main loop : 0.542842E+02 + epilogue : 0.474141E-01 + total : 0.584908E+02 + cputime/step: 0.291850E+00 ( 186 evalulations, 82 linesearches) + + +Time spent doing total step + FFTs : 0.467480E+00 0.251333E-02 + dot products : 0.124023E+02 0.666792E-01 + geodesic : 0.915271E+01 0.492081E-01 + ffm_dgemm : 0.187624E+01 0.100873E-01 + fmf_dgemm : 0.619001E+01 0.332796E-01 + m_diagonalize : 0.961101E-01 0.516721E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.907554E+00 0.487932E-02 + local pseudopotentials : 0.828981E-03 0.445689E-05 + non-local pseudopotentials : 0.141435E+02 0.760404E-01 + hartree potentials : 0.331321E-01 0.178129E-03 + ion-ion interaction : 0.259083E+01 0.139292E-01 + structure factors : 0.338939E+00 0.182225E-02 + phase factors : 0.669956E-04 0.360192E-06 + masking and packing : 0.125689E+01 0.675746E-02 + queue fft : 0.202247E+02 0.108735E+00 + queue fft (serial) : 0.145611E+02 0.782855E-01 + queue fft (message passing): 0.481308E+01 0.258768E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:28:38 2011 <<< + Line search: + step= 0.87 grad=-3.8D-01 hess=-3.0D-01 energy= -204.136516 mode=negative + new step= 1.74 predicted energy= -205.155471 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:28:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.613 -0.725 0.000 > + a2=< 0.000 13.346 0.000 > + a3=< 1.408 2.388 14.691 > + reciprocal: b1=< 1.119 0.000 -0.107 > + b2=< 0.061 0.471 -0.082 > + b3=< 0.000 0.000 0.428 > + lattice: a= 5.660 b= 13.346 c= 14.951 + alpha= 80.809 beta= 85.817 gamma= 97.358 + omega= 1100.5 + + density cutoff= 21.000 fft= 14x 28x 32( 2518 waves 2518 per task) + wavefnc cutoff= 21.000 fft= 14x 28x 32( 2518 waves 2518 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.18232932 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:28:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2046154348E+03 -0.11615E-03 0.21104E-01 + 20 -0.2046156961E+03 -0.56609E-05 0.14322E-04 + 30 -0.2046157223E+03 -0.12685E-05 0.17976E-05 + 40 -0.2046157320E+03 -0.69517E-06 0.15240E-05 + 50 -0.2046157358E+03 -0.17312E-06 0.24371E-06 + 60 -0.2046157366E+03 -0.32096E-07 0.45119E-07 + 70 -0.2046157367E+03 -0.12513E-07 0.81374E-08 + 80 -0.2046157368E+03 -0.30684E-08 0.77538E-08 + 90 -0.2046157368E+03 -0.87148E-09 0.30879E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:29:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2046157368E+03 ( -0.97436E+01/ion) + total orbital energy: -0.6630831117E+01 ( -0.13814E+00/electron) + hartree energy : 0.1198520392E+03 ( 0.24969E+01/electron) + exc-corr energy : -0.5336040335E+02 ( -0.11117E+01/electron) + ion-ion energy : -0.9374668330E+02 ( -0.44641E+01/ion) + + kinetic (planewave) : 0.1554360357E+03 ( 0.32383E+01/electron) + V_local (planewave) : -0.3322577470E+03 ( -0.69220E+01/electron) + V_nl (planewave) : -0.5389780234E+00 ( -0.11229E-01/electron) + V_Coul (planewave) : 0.2397040784E+03 ( 0.49938E+01/electron) + V_xc. (planewave) : -0.6897422015E+02 ( -0.14370E+01/electron) + Virial Coefficient : -0.1042659549E+01 + + orbital energies: + 0.3614533E+00 ( 9.836eV) + 0.3259990E+00 ( 8.871eV) + 0.3199480E+00 ( 8.706eV) + 0.2858956E+00 ( 7.780eV) + 0.2623181E+00 ( 7.138eV) + 0.2560730E+00 ( 6.968eV) + 0.2519377E+00 ( 6.856eV) + 0.2435181E+00 ( 6.627eV) + 0.2339518E+00 ( 6.366eV) + 0.2175257E+00 ( 5.919eV) + 0.1975676E+00 ( 5.376eV) + 0.1824401E+00 ( 4.964eV) + 0.1664874E+00 ( 4.530eV) + 0.1471128E+00 ( 4.003eV) + 0.1330664E+00 ( 3.621eV) + 0.1202319E+00 ( 3.272eV) + 0.1166739E+00 ( 3.175eV) + 0.1095340E+00 ( 2.981eV) + 0.9132921E-01 ( 2.485eV) + 0.7281983E-01 ( 1.982eV) + 0.4190453E-01 ( 1.140eV) + 0.3275540E-01 ( 0.891eV) + 0.3165975E-01 ( 0.862eV) + 0.1537001E-01 ( 0.418eV) + -0.1154490E-01 ( -0.314eV) + -0.1854629E-01 ( -0.505eV) + -0.2775171E-01 ( -0.755eV) + -0.3592734E-01 ( -0.978eV) + -0.4335690E-01 ( -1.180eV) + -0.5703094E-01 ( -1.552eV) + -0.9818881E-01 ( -2.672eV) + -0.1155670E+00 ( -3.145eV) + -0.1288857E+00 ( -3.507eV) + -0.1295132E+00 ( -3.524eV) + -0.2299291E+00 ( -6.257eV) + -0.2317465E+00 ( -6.306eV) + -0.3656431E+00 ( -9.950eV) + -0.3676797E+00 ( -10.005eV) + -0.3758210E+00 ( -10.227eV) + -0.3925602E+00 ( -10.682eV) + -0.4954609E+00 ( -13.482eV) + -0.5091093E+00 ( -13.854eV) + -0.5544415E+00 ( -15.087eV) + -0.5589284E+00 ( -15.209eV) + -0.6586099E+00 ( -17.922eV) + -0.6624520E+00 ( -18.026eV) + -0.7306254E+00 ( -19.881eV) + -0.7336690E+00 ( -19.964eV) + + Total PSPW energy : -0.2046157368E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.412454E+01 + main loop : 0.581421E+02 + epilogue : 0.462401E-01 + total : 0.623129E+02 + cputime/step: 0.301255E+00 ( 193 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.490695E+00 0.254246E-02 + dot products : 0.138314E+02 0.716652E-01 + geodesic : 0.976973E+01 0.506204E-01 + ffm_dgemm : 0.217888E+01 0.112895E-01 + fmf_dgemm : 0.673522E+01 0.348975E-01 + m_diagonalize : 0.997789E-01 0.516989E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.946047E+00 0.490180E-02 + local pseudopotentials : 0.833035E-03 0.431624E-05 + non-local pseudopotentials : 0.154575E+02 0.800909E-01 + hartree potentials : 0.346482E-01 0.179524E-03 + ion-ion interaction : 0.260383E+01 0.134913E-01 + structure factors : 0.360849E+00 0.186968E-02 + phase factors : 0.672340E-04 0.348363E-06 + masking and packing : 0.137089E+01 0.710304E-02 + queue fft : 0.214682E+02 0.111234E+00 + queue fft (serial) : 0.153114E+02 0.793336E-01 + queue fft (message passing): 0.526056E+01 0.272568E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:29:41 2011 <<< + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.78630996 7.22458249 4.27416311 + 2 Si 14.0000 5.23461587 7.78471322 10.41721663 + 3 Si 14.0000 1.79005732 11.67247195 4.27636682 + 4 Si 14.0000 5.23086850 3.33682375 10.41501293 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.21503229 13.14692020 14.69049826 + 7 Mg 12.0000 2.80589353 1.86237550 0.00088148 + 8 O 8.0000 1.28311754 11.27250859 1.72770626 + 9 O 8.0000 5.73780828 3.73678711 12.96367349 + 10 O 8.0000 4.07077312 8.67090972 1.65424936 + 11 O 8.0000 2.95015270 6.33838598 13.03713038 + 12 O 8.0000 1.27694328 6.82638564 1.72770626 + 13 O 8.0000 5.74398254 8.18291006 12.96367349 + 14 O 8.0000 0.60180909 13.21134881 5.11406929 + 15 O 8.0000 6.41911673 1.79794690 9.57731045 + 16 O 8.0000 3.41180594 12.61429264 5.13316808 + 17 O 8.0000 3.60911988 2.39500307 9.55821166 + 18 O 8.0000 1.85392273 9.59647216 5.11847670 + 19 O 8.0000 5.16700310 5.41282354 9.57290304 + 20 H 1.0000 4.32153800 8.89219039 2.98235009 + 21 H 1.0000 2.69938783 6.11710531 11.70902965 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.613 -0.725 0.000 > + a2=< 0.000 13.346 0.000 > + a3=< 1.408 2.388 14.691 > + a= 5.660 b= 13.346 c= 14.951 + alpha= 80.809 beta= 85.817 gamma= 97.358 + omega= 1100.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.119 0.000 -0.107 > + b2=< 0.061 0.471 -0.082 > + b3=< 0.000 0.000 0.428 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:29:41 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.613 -0.725 0.000 > + a2=< 0.000 13.346 0.000 > + a3=< 1.408 2.388 14.691 > + reciprocal: b1=< 1.119 0.000 -0.107 > + b2=< 0.061 0.471 -0.082 > + b3=< 0.000 0.000 0.428 > + lattice: a= 5.660 b= 13.346 c= 14.951 + alpha= 80.809 beta= 85.817 gamma= 97.358 + omega= 1100.5 + + density cutoff= 21.000 fft= 14x 28x 32( 2518 waves 2518 per task) + wavefnc cutoff= 21.000 fft= 14x 28x 32( 2518 waves 2518 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.18232932 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:29:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2046157368E+03 -0.30430E-09 0.29893E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:29:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2046157368E+03 ( -0.97436E+01/ion) + total orbital energy: -0.6630831695E+01 ( -0.13814E+00/electron) + hartree energy : 0.1198520386E+03 ( 0.24969E+01/electron) + exc-corr energy : -0.5336040330E+02 ( -0.11117E+01/electron) + ion-ion energy : -0.9374668330E+02 ( -0.44641E+01/ion) + + kinetic (planewave) : 0.1554360350E+03 ( 0.32383E+01/electron) + V_local (planewave) : -0.3322577460E+03 ( -0.69220E+01/electron) + V_nl (planewave) : -0.5389777944E+00 ( -0.11229E-01/electron) + V_Coul (planewave) : 0.2397040772E+03 ( 0.49938E+01/electron) + V_xc. (planewave) : -0.6897422009E+02 ( -0.14370E+01/electron) + Virial Coefficient : -0.1042659552E+01 + + orbital energies: + 0.3614533E+00 ( 9.836eV) + 0.3259990E+00 ( 8.871eV) + 0.3199480E+00 ( 8.706eV) + 0.2858956E+00 ( 7.780eV) + 0.2623181E+00 ( 7.138eV) + 0.2560730E+00 ( 6.968eV) + 0.2519377E+00 ( 6.856eV) + 0.2435181E+00 ( 6.627eV) + 0.2339518E+00 ( 6.366eV) + 0.2175257E+00 ( 5.919eV) + 0.1975676E+00 ( 5.376eV) + 0.1824401E+00 ( 4.964eV) + 0.1664874E+00 ( 4.530eV) + 0.1471128E+00 ( 4.003eV) + 0.1330664E+00 ( 3.621eV) + 0.1202319E+00 ( 3.272eV) + 0.1166739E+00 ( 3.175eV) + 0.1095340E+00 ( 2.981eV) + 0.9132921E-01 ( 2.485eV) + 0.7281983E-01 ( 1.982eV) + 0.4190453E-01 ( 1.140eV) + 0.3275540E-01 ( 0.891eV) + 0.3165976E-01 ( 0.862eV) + 0.1537001E-01 ( 0.418eV) + -0.1154490E-01 ( -0.314eV) + -0.1854629E-01 ( -0.505eV) + -0.2775172E-01 ( -0.755eV) + -0.3592734E-01 ( -0.978eV) + -0.4335692E-01 ( -1.180eV) + -0.5703095E-01 ( -1.552eV) + -0.9818881E-01 ( -2.672eV) + -0.1155670E+00 ( -3.145eV) + -0.1288857E+00 ( -3.507eV) + -0.1295132E+00 ( -3.524eV) + -0.2299291E+00 ( -6.257eV) + -0.2317465E+00 ( -6.306eV) + -0.3656431E+00 ( -9.950eV) + -0.3676798E+00 ( -10.005eV) + -0.3758210E+00 ( -10.227eV) + -0.3925602E+00 ( -10.682eV) + -0.4954609E+00 ( -13.482eV) + -0.5091093E+00 ( -13.854eV) + -0.5544415E+00 ( -15.087eV) + -0.5589284E+00 ( -15.209eV) + -0.6586099E+00 ( -17.922eV) + -0.6624521E+00 ( -18.026eV) + -0.7306254E+00 ( -19.881eV) + -0.7336691E+00 ( -19.964eV) + + Total PSPW energy : -0.2046157368E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.42834 -0.03769 -0.00966 ) + ( 0.12809 -0.50785 -0.14907 ) + ( 0.04916 -0.10832 -0.29678 ) + =================================================== + |S| = 0.15622E+01 + pressure = -.744E+00 au + = -.219E+03 Mbar + = -.219E+05 GPa + = -.216E+09 atm + + + dE/da = -1.43298 + dE/db = -0.50785 + dE/dc = -0.31635 + dE/dalpha = 1.45228 + dE/dbeta = -0.28239 + dE/dgamma = 0.36449 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.236013E+00 + main loop : 0.786915E+01 + epilogue : 0.460200E-01 + total : 0.815119E+01 + cputime/step: 0.196729E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.723834E-01 0.180959E-01 + dot products : 0.932405E+00 0.233101E+00 + geodesic : 0.146252E+00 0.365630E-01 + ffm_dgemm : 0.320981E-01 0.802451E-02 + fmf_dgemm : 0.630436E-01 0.157609E-01 + m_diagonalize : 0.246596E-02 0.616491E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.196218E-01 0.490546E-02 + local pseudopotentials : 0.602484E-02 0.150621E-02 + non-local pseudopotentials : 0.120465E+01 0.301163E+00 + hartree potentials : 0.727892E-03 0.181973E-03 + ion-ion interaction : 0.119889E+01 0.299723E+00 + structure factors : 0.480244E-01 0.120061E-01 + phase factors : 0.681877E-04 0.170469E-04 + masking and packing : 0.581522E-01 0.145380E-01 + queue fft : 0.437618E+00 0.109404E+00 + queue fft (serial) : 0.313993E+00 0.784982E-01 + queue fft (message passing): 0.105169E+00 0.262923E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:29:49 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -204.61573682 -1.0D+00 1.45228 0.26191 0.08888 0.63553 1293.4 + + + Restricting large step in mode 1 eval= 5.6D-01 step= 9.5D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 7.3D-01 step= 3.9D-01 new= 3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:29:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.624 -0.717 0.000 > + a2=< 0.000 13.627 0.000 > + a3=< 1.419 2.537 14.989 > + reciprocal: b1=< 1.117 0.000 -0.106 > + b2=< 0.059 0.461 -0.084 > + b3=< 0.000 0.000 0.419 > + lattice: a= 5.670 b= 13.627 c= 15.269 + alpha= 80.435 beta= 85.920 gamma= 97.270 + omega= 1148.8 + + density cutoff= 21.000 fft= 14x 28x 32( 2632 waves 2632 per task) + wavefnc cutoff= 21.000 fft= 14x 28x 32( 2632 waves 2632 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.15454328 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:29:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2051091337E+03 -0.12751E-03 0.25739E-01 + 20 -0.2051094410E+03 -0.75675E-05 0.17874E-04 + 30 -0.2051094757E+03 -0.18000E-05 0.41267E-05 + 40 -0.2051094881E+03 -0.83572E-06 0.22604E-05 + 50 -0.2051094926E+03 -0.19490E-06 0.23385E-06 + 60 -0.2051094934E+03 -0.36921E-07 0.60206E-07 + 70 -0.2051094936E+03 -0.11845E-07 0.77353E-08 + 80 -0.2051094937E+03 -0.48042E-08 0.92906E-08 + 90 -0.2051094937E+03 -0.92447E-09 0.90948E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:30:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2051094937E+03 ( -0.97671E+01/ion) + total orbital energy: -0.8063668517E+01 ( -0.16799E+00/electron) + hartree energy : 0.1210193478E+03 ( 0.25212E+01/electron) + exc-corr energy : -0.5301672863E+02 ( -0.11045E+01/electron) + ion-ion energy : -0.9153938906E+02 ( -0.43590E+01/ion) + + kinetic (planewave) : 0.1538014745E+03 ( 0.32042E+01/electron) + V_local (planewave) : -0.3346592349E+03 ( -0.69721E+01/electron) + V_nl (planewave) : -0.7149634574E+00 ( -0.14895E-01/electron) + V_Coul (planewave) : 0.2420386956E+03 ( 0.50425E+01/electron) + V_xc. (planewave) : -0.6852964028E+02 ( -0.14277E+01/electron) + Virial Coefficient : -0.1052429072E+01 + + orbital energies: + 0.3385930E+00 ( 9.214eV) + 0.3041439E+00 ( 8.276eV) + 0.2974624E+00 ( 8.094eV) + 0.2654275E+00 ( 7.223eV) + 0.2417274E+00 ( 6.578eV) + 0.2388123E+00 ( 6.498eV) + 0.2321143E+00 ( 6.316eV) + 0.2271457E+00 ( 6.181eV) + 0.2153308E+00 ( 5.859eV) + 0.2024756E+00 ( 5.510eV) + 0.1755364E+00 ( 4.777eV) + 0.1625951E+00 ( 4.424eV) + 0.1505439E+00 ( 4.097eV) + 0.1327837E+00 ( 3.613eV) + 0.1175283E+00 ( 3.198eV) + 0.1055634E+00 ( 2.873eV) + 0.1018773E+00 ( 2.772eV) + 0.9370243E-01 ( 2.550eV) + 0.7526518E-01 ( 2.048eV) + 0.5899542E-01 ( 1.605eV) + 0.2982031E-01 ( 0.811eV) + 0.2125553E-01 ( 0.578eV) + 0.1695289E-01 ( 0.461eV) + -0.1166109E-03 ( -0.003eV) + -0.2028896E-01 ( -0.552eV) + -0.2793083E-01 ( -0.760eV) + -0.3583254E-01 ( -0.975eV) + -0.4614779E-01 ( -1.256eV) + -0.5687926E-01 ( -1.548eV) + -0.7058256E-01 ( -1.921eV) + -0.1133878E+00 ( -3.085eV) + -0.1288890E+00 ( -3.507eV) + -0.1411726E+00 ( -3.842eV) + -0.1422793E+00 ( -3.872eV) + -0.2462028E+00 ( -6.700eV) + -0.2473605E+00 ( -6.731eV) + -0.3820025E+00 ( -10.395eV) + -0.3838313E+00 ( -10.445eV) + -0.3906602E+00 ( -10.630eV) + -0.4059904E+00 ( -11.048eV) + -0.5090937E+00 ( -13.853eV) + -0.5218370E+00 ( -14.200eV) + -0.5671098E+00 ( -15.432eV) + -0.5710920E+00 ( -15.540eV) + -0.6687253E+00 ( -18.197eV) + -0.6721948E+00 ( -18.291eV) + -0.7426894E+00 ( -20.210eV) + -0.7451901E+00 ( -20.278eV) + + Total PSPW energy : -0.2051094937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.414967E+01 + main loop : 0.605829E+02 + epilogue : 0.500720E-01 + total : 0.647826E+02 + cputime/step: 0.305974E+00 ( 198 evalulations, 87 linesearches) + + +Time spent doing total step + FFTs : 0.501145E+00 0.253104E-02 + dot products : 0.146964E+02 0.742241E-01 + geodesic : 0.104589E+02 0.528226E-01 + ffm_dgemm : 0.226915E+01 0.114603E-01 + fmf_dgemm : 0.734705E+01 0.371063E-01 + m_diagonalize : 0.101542E+00 0.512840E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.972353E+00 0.491087E-02 + local pseudopotentials : 0.857115E-03 0.432886E-05 + non-local pseudopotentials : 0.169334E+02 0.855223E-01 + hartree potentials : 0.371194E-01 0.187472E-03 + ion-ion interaction : 0.260393E+01 0.131512E-01 + structure factors : 0.371132E+00 0.187441E-02 + phase factors : 0.612736E-04 0.309462E-06 + masking and packing : 0.134973E+01 0.681681E-02 + queue fft : 0.216241E+02 0.109213E+00 + queue fft (serial) : 0.155779E+02 0.786761E-01 + queue fft (message passing): 0.512195E+01 0.258684E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:30:53 2011 <<< + Line search: + step= 1.00 grad=-2.7D-01 hess=-2.3D-01 energy= -205.109494 mode=negative + new step= 2.00 predicted energy= -206.054339 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:30:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 28x 32 --> 14x 30x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.635 -0.710 0.000 > + a2=< 0.000 13.908 0.000 > + a3=< 1.429 2.690 15.286 > + reciprocal: b1=< 1.115 0.000 -0.104 > + b2=< 0.057 0.452 -0.085 > + b3=< 0.000 0.000 0.411 > + lattice: a= 5.680 b= 13.908 c= 15.587 + alpha= 80.061 beta= 86.023 gamma= 97.182 + omega= 1198.0 + + density cutoff= 21.000 fft= 14x 30x 36( 2753 waves 2753 per task) + wavefnc cutoff= 21.000 fft= 14x 30x 36( 2753 waves 2753 per task) + ewald summation: cut radius= 1.81 and 8 + madelung= 1.12658751 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:30:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2055461476E+03 -0.13675E-03 0.25040E-01 + 20 -0.2055465332E+03 -0.13396E-04 0.37946E-04 + 30 -0.2055465981E+03 -0.31024E-05 0.12624E-04 + 40 -0.2055466174E+03 -0.12540E-05 0.31378E-05 + 50 -0.2055466245E+03 -0.31016E-06 0.37454E-06 + 60 -0.2055466258E+03 -0.46755E-07 0.60337E-07 + 70 -0.2055466260E+03 -0.12162E-07 0.71284E-08 + 80 -0.2055466261E+03 -0.66682E-08 0.10742E-07 + 90 -0.2055466261E+03 -0.68117E-09 0.13764E-08 + 100 -0.2055466261E+03 -0.52903E-09 0.27963E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:32:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2055466261E+03 ( -0.97879E+01/ion) + total orbital energy: -0.9438847707E+01 ( -0.19664E+00/electron) + hartree energy : 0.1221240559E+03 ( 0.25443E+01/electron) + exc-corr energy : -0.5268083851E+02 ( -0.10975E+01/electron) + ion-ion energy : -0.8939778251E+02 ( -0.42570E+01/ion) + + kinetic (planewave) : 0.1522660997E+03 ( 0.31722E+01/electron) + V_local (planewave) : -0.3369748830E+03 ( -0.70203E+01/electron) + V_nl (planewave) : -0.8832777037E+00 ( -0.18402E-01/electron) + V_Coul (planewave) : 0.2442481118E+03 ( 0.50885E+01/electron) + V_xc. (planewave) : -0.6809489849E+02 ( -0.14186E+01/electron) + Virial Coefficient : -0.1061989161E+01 + + orbital energies: + 0.3173060E+00 ( 8.634eV) + 0.2829235E+00 ( 7.699eV) + 0.2763137E+00 ( 7.519eV) + 0.2456233E+00 ( 6.684eV) + 0.2218463E+00 ( 6.037eV) + 0.2206737E+00 ( 6.005eV) + 0.2147767E+00 ( 5.844eV) + 0.2125525E+00 ( 5.784eV) + 0.1998083E+00 ( 5.437eV) + 0.1882018E+00 ( 5.121eV) + 0.1547494E+00 ( 4.211eV) + 0.1441033E+00 ( 3.921eV) + 0.1358335E+00 ( 3.696eV) + 0.1174149E+00 ( 3.195eV) + 0.1032587E+00 ( 2.810eV) + 0.9044911E-01 ( 2.461eV) + 0.8763911E-01 ( 2.385eV) + 0.7864957E-01 ( 2.140eV) + 0.5974304E-01 ( 1.626eV) + 0.4662084E-01 ( 1.269eV) + 0.1923662E-01 ( 0.523eV) + 0.1173562E-01 ( 0.319eV) + -0.9022953E-03 ( -0.025eV) + -0.1591580E-01 ( -0.433eV) + -0.2969119E-01 ( -0.808eV) + -0.3599090E-01 ( -0.979eV) + -0.4246197E-01 ( -1.155eV) + -0.5653865E-01 ( -1.539eV) + -0.7031021E-01 ( -1.913eV) + -0.8286687E-01 ( -2.255eV) + -0.1273880E+00 ( -3.466eV) + -0.1409882E+00 ( -3.837eV) + -0.1540738E+00 ( -4.193eV) + -0.1562688E+00 ( -4.252eV) + -0.2619664E+00 ( -7.129eV) + -0.2625813E+00 ( -7.145eV) + -0.3981298E+00 ( -10.834eV) + -0.3997303E+00 ( -10.877eV) + -0.4056856E+00 ( -11.039eV) + -0.4197740E+00 ( -11.423eV) + -0.5209861E+00 ( -14.177eV) + -0.5328916E+00 ( -14.501eV) + -0.5794153E+00 ( -15.767eV) + -0.5829564E+00 ( -15.863eV) + -0.6772491E+00 ( -18.429eV) + -0.6804519E+00 ( -18.516eV) + -0.7558107E+00 ( -20.567eV) + -0.7578581E+00 ( -20.623eV) + + Total PSPW energy : -0.2055466261E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.505137E+01 + main loop : 0.719174E+02 + epilogue : 0.518200E-01 + total : 0.770206E+02 + cputime/step: 0.350817E+00 ( 205 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.576769E+00 0.281351E-02 + dot products : 0.175102E+02 0.854155E-01 + geodesic : 0.118246E+02 0.576807E-01 + ffm_dgemm : 0.277186E+01 0.135212E-01 + fmf_dgemm : 0.800632E+01 0.390552E-01 + m_diagonalize : 0.106084E+00 0.517485E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121093E+01 0.590696E-02 + local pseudopotentials : 0.897884E-03 0.437992E-05 + non-local pseudopotentials : 0.194989E+02 0.951165E-01 + hartree potentials : 0.409122E-01 0.199571E-03 + ion-ion interaction : 0.288830E+01 0.140893E-01 + structure factors : 0.444435E+00 0.216798E-02 + phase factors : 0.879765E-04 0.429153E-06 + masking and packing : 0.181560E+01 0.885657E-02 + queue fft : 0.266771E+02 0.130132E+00 + queue fft (serial) : 0.183488E+02 0.895064E-01 + queue fft (message passing): 0.717705E+01 0.350100E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:32:11 2011 <<< + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.79778714 7.59834678 4.44721876 + 2 Si 14.0000 5.26607716 8.28947684 10.83899704 + 3 Si 14.0000 1.80155161 12.23342446 4.44951169 + 4 Si 14.0000 5.26231269 3.65439917 10.83670410 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.24685842 13.92449533 15.28529863 + 7 Mg 12.0000 2.81700587 1.96332830 0.00091717 + 8 O 8.0000 1.28997865 11.77949755 1.79765898 + 9 O 8.0000 5.77388565 4.10832608 13.48855682 + 10 O 8.0000 4.08859776 9.08993433 1.72122790 + 11 O 8.0000 2.97526653 6.79788929 13.56498790 + 12 O 8.0000 1.28377994 7.14626976 1.79765898 + 13 O 8.0000 5.78008436 8.74155387 13.48855682 + 14 O 8.0000 0.60946090 13.83834317 5.32113172 + 15 O 8.0000 6.45440340 2.04948046 9.96508408 + 16 O 8.0000 3.43060511 13.23903708 5.34100380 + 17 O 8.0000 3.63325919 2.64878655 9.94521200 + 18 O 8.0000 1.86653749 10.08152028 5.32571758 + 19 O 8.0000 5.19732681 5.80630334 9.96049821 + 20 H 1.0000 4.34172391 9.33976847 3.10310181 + 21 H 1.0000 2.72214039 6.54805516 12.18311399 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.635 -0.710 0.000 > + a2=< 0.000 13.908 0.000 > + a3=< 1.429 2.690 15.286 > + a= 5.680 b= 13.908 c= 15.587 + alpha= 80.061 beta= 86.023 gamma= 97.182 + omega= 1198.0 + + reciprocal lattice vectors in a.u. + + b1=< 1.115 0.000 -0.104 > + b2=< 0.057 0.452 -0.085 > + b3=< 0.000 0.000 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:32:11 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.635 -0.710 0.000 > + a2=< 0.000 13.908 0.000 > + a3=< 1.429 2.690 15.286 > + reciprocal: b1=< 1.115 0.000 -0.104 > + b2=< 0.057 0.452 -0.085 > + b3=< 0.000 0.000 0.411 > + lattice: a= 5.680 b= 13.908 c= 15.587 + alpha= 80.061 beta= 86.023 gamma= 97.182 + omega= 1198.0 + + density cutoff= 21.000 fft= 14x 30x 36( 2753 waves 2753 per task) + wavefnc cutoff= 21.000 fft= 14x 30x 36( 2753 waves 2753 per task) + ewald summation: cut radius= 1.81 and 8 + madelung= 1.12658751 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:32:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2055466261E+03 -0.23019E-09 0.15035E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:32:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2055466261E+03 ( -0.97879E+01/ion) + total orbital energy: -0.9438848129E+01 ( -0.19664E+00/electron) + hartree energy : 0.1221240554E+03 ( 0.25443E+01/electron) + exc-corr energy : -0.5268083841E+02 ( -0.10975E+01/electron) + ion-ion energy : -0.8939778251E+02 ( -0.42570E+01/ion) + + kinetic (planewave) : 0.1522660996E+03 ( 0.31722E+01/electron) + V_local (planewave) : -0.3369748823E+03 ( -0.70203E+01/electron) + V_nl (planewave) : -0.8832780008E+00 ( -0.18402E-01/electron) + V_Coul (planewave) : 0.2442481109E+03 ( 0.50885E+01/electron) + V_xc. (planewave) : -0.6809489835E+02 ( -0.14186E+01/electron) + Virial Coefficient : -0.1061989163E+01 + + orbital energies: + 0.3173060E+00 ( 8.634eV) + 0.2829235E+00 ( 7.699eV) + 0.2763137E+00 ( 7.519eV) + 0.2456233E+00 ( 6.684eV) + 0.2218463E+00 ( 6.037eV) + 0.2206737E+00 ( 6.005eV) + 0.2147767E+00 ( 5.844eV) + 0.2125525E+00 ( 5.784eV) + 0.1998082E+00 ( 5.437eV) + 0.1882018E+00 ( 5.121eV) + 0.1547494E+00 ( 4.211eV) + 0.1441033E+00 ( 3.921eV) + 0.1358335E+00 ( 3.696eV) + 0.1174149E+00 ( 3.195eV) + 0.1032588E+00 ( 2.810eV) + 0.9044912E-01 ( 2.461eV) + 0.8763911E-01 ( 2.385eV) + 0.7864957E-01 ( 2.140eV) + 0.5974303E-01 ( 1.626eV) + 0.4662083E-01 ( 1.269eV) + 0.1923661E-01 ( 0.523eV) + 0.1173562E-01 ( 0.319eV) + -0.9023144E-03 ( -0.025eV) + -0.1591582E-01 ( -0.433eV) + -0.2969120E-01 ( -0.808eV) + -0.3599090E-01 ( -0.979eV) + -0.4246198E-01 ( -1.155eV) + -0.5653865E-01 ( -1.539eV) + -0.7031021E-01 ( -1.913eV) + -0.8286689E-01 ( -2.255eV) + -0.1273880E+00 ( -3.466eV) + -0.1409882E+00 ( -3.837eV) + -0.1540738E+00 ( -4.193eV) + -0.1562688E+00 ( -4.252eV) + -0.2619665E+00 ( -7.129eV) + -0.2625813E+00 ( -7.145eV) + -0.3981299E+00 ( -10.834eV) + -0.3997303E+00 ( -10.877eV) + -0.4056855E+00 ( -11.039eV) + -0.4197739E+00 ( -11.423eV) + -0.5209861E+00 ( -14.177eV) + -0.5328916E+00 ( -14.501eV) + -0.5794153E+00 ( -15.767eV) + -0.5829564E+00 ( -15.863eV) + -0.6772491E+00 ( -18.429eV) + -0.6804519E+00 ( -18.516eV) + -0.7558108E+00 ( -20.567eV) + -0.7578581E+00 ( -20.623eV) + + Total PSPW energy : -0.2055466261E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.16441 -0.03195 -0.00038 ) + ( 0.09968 -0.33381 -0.12619 ) + ( 0.04342 -0.10257 -0.17531 ) + =================================================== + |S| = 0.12399E+01 + pressure = -.558E+00 au + = -.164E+03 Mbar + = -.164E+05 GPa + = -.162E+09 atm + + + dE/da = -1.16773 + dE/db = -0.33381 + dE/dc = -0.19374 + dE/dalpha = 1.43271 + dE/dbeta = -0.25087 + dE/dgamma = 0.31103 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.294386E+00 + main loop : 0.887897E+01 + epilogue : 0.555658E-01 + total : 0.922892E+01 + cputime/step: 0.221974E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.815547E-01 0.203887E-01 + dot products : 0.956399E+00 0.239100E+00 + geodesic : 0.721369E-01 0.180342E-01 + ffm_dgemm : 0.377877E-01 0.944692E-02 + fmf_dgemm : 0.665200E-01 0.166300E-01 + m_diagonalize : 0.239587E-02 0.598967E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.236301E-01 0.590754E-02 + local pseudopotentials : 0.671840E-02 0.167960E-02 + non-local pseudopotentials : 0.131890E+01 0.329726E+00 + hartree potentials : 0.787497E-03 0.196874E-03 + ion-ion interaction : 0.119716E+01 0.299290E+00 + structure factors : 0.523653E-01 0.130913E-01 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.602379E-01 0.150595E-01 + queue fft : 0.461321E+00 0.115330E+00 + queue fft (serial) : 0.342185E+00 0.855463E-01 + queue fft (message passing): 0.101163E+00 0.252907E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:32:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -205.54662614 -9.3D-01 1.43271 0.23235 0.10219 0.63613 1444.4 + + + Restricting large step in mode 1 eval= 4.4D-01 step= 5.0D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.6D-01 step= 5.7D-01 new= 3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:32:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.645 -0.704 0.000 > + a2=< 0.000 14.228 0.000 > + a3=< 1.438 2.846 15.541 > + reciprocal: b1=< 1.113 0.000 -0.103 > + b2=< 0.055 0.442 -0.086 > + b3=< 0.000 0.000 0.404 > + lattice: a= 5.689 b= 14.228 c= 15.865 + alpha= 79.665 beta= 86.115 gamma= 97.106 + omega= 1248.2 + + density cutoff= 21.000 fft= 14x 30x 36( 2859 waves 2859 per task) + wavefnc cutoff= 21.000 fft= 14x 30x 36( 2859 waves 2859 per task) + ewald summation: cut radius= 1.81 and 8 + madelung= 1.09901517 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:32:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2059356326E+03 -0.12767E-03 0.23337E-01 + 20 -0.2059359392E+03 -0.84654E-05 0.18499E-04 + 30 -0.2059359818E+03 -0.22766E-05 0.71436E-05 + 40 -0.2059359968E+03 -0.99291E-06 0.28287E-05 + 50 -0.2059360022E+03 -0.25103E-06 0.27507E-06 + 60 -0.2059360032E+03 -0.36647E-07 0.83457E-07 + 70 -0.2059360034E+03 -0.61846E-08 0.67206E-08 + 80 -0.2059360034E+03 -0.36967E-08 0.37541E-08 + 90 -0.2059360034E+03 -0.64115E-09 0.14899E-08 + 100 -0.2059360034E+03 -0.55810E-09 0.37612E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:33:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2059360034E+03 ( -0.98065E+01/ion) + total orbital energy: -0.1068685209E+02 ( -0.22264E+00/electron) + hartree energy : 0.1232257385E+03 ( 0.25672E+01/electron) + exc-corr energy : -0.5236662435E+02 ( -0.10910E+01/electron) + ion-ion energy : -0.8734511177E+02 ( -0.41593E+01/ion) + + kinetic (planewave) : 0.1507910092E+03 ( 0.31415E+01/electron) + V_local (planewave) : -0.3392371100E+03 ( -0.70674E+01/electron) + V_nl (planewave) : -0.1003905055E+01 ( -0.20915E-01/electron) + V_Coul (planewave) : 0.2464514771E+03 ( 0.51344E+01/electron) + V_xc. (planewave) : -0.6768832329E+02 ( -0.14102E+01/electron) + Virial Coefficient : -0.1070871945E+01 + + orbital energies: + 0.2968311E+00 ( 8.077eV) + 0.2632764E+00 ( 7.164eV) + 0.2561125E+00 ( 6.969eV) + 0.2269861E+00 ( 6.177eV) + 0.2056061E+00 ( 5.595eV) + 0.2043388E+00 ( 5.560eV) + 0.1991923E+00 ( 5.420eV) + 0.1960636E+00 ( 5.335eV) + 0.1830526E+00 ( 4.981eV) + 0.1746955E+00 ( 4.754eV) + 0.1360849E+00 ( 3.703eV) + 0.1278049E+00 ( 3.478eV) + 0.1213174E+00 ( 3.301eV) + 0.1042378E+00 ( 2.836eV) + 0.8946178E-01 ( 2.434eV) + 0.7633516E-01 ( 2.077eV) + 0.7405220E-01 ( 2.015eV) + 0.6442327E-01 ( 1.753eV) + 0.4701098E-01 ( 1.279eV) + 0.3687206E-01 ( 1.003eV) + 0.9946214E-02 ( 0.271eV) + 0.3065707E-02 ( 0.083eV) + -0.1561526E-01 ( -0.425eV) + -0.2997940E-01 ( -0.816eV) + -0.3761923E-01 ( -1.024eV) + -0.4429596E-01 ( -1.205eV) + -0.4877608E-01 ( -1.327eV) + -0.6622303E-01 ( -1.802eV) + -0.8393764E-01 ( -2.284eV) + -0.9510771E-01 ( -2.588eV) + -0.1402114E+00 ( -3.815eV) + -0.1521290E+00 ( -4.140eV) + -0.1647853E+00 ( -4.484eV) + -0.1672669E+00 ( -4.552eV) + -0.2749925E+00 ( -7.483eV) + -0.2752993E+00 ( -7.491eV) + -0.4117622E+00 ( -11.205eV) + -0.4130609E+00 ( -11.240eV) + -0.4191101E+00 ( -11.405eV) + -0.4324730E+00 ( -11.768eV) + -0.5340914E+00 ( -14.533eV) + -0.5450650E+00 ( -14.832eV) + -0.5883409E+00 ( -16.010eV) + -0.5914845E+00 ( -16.095eV) + -0.6839406E+00 ( -18.611eV) + -0.6868882E+00 ( -18.691eV) + -0.7680254E+00 ( -20.899eV) + -0.7697126E+00 ( -20.945eV) + + Total PSPW energy : -0.2059360034E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.500984E+01 + main loop : 0.714956E+02 + epilogue : 0.528378E-01 + total : 0.765582E+02 + cputime/step: 0.347066E+00 ( 206 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.579924E+00 0.281516E-02 + dot products : 0.174371E+02 0.846463E-01 + geodesic : 0.120229E+02 0.583638E-01 + ffm_dgemm : 0.278126E+01 0.135013E-01 + fmf_dgemm : 0.820409E+01 0.398257E-01 + m_diagonalize : 0.105977E+00 0.514453E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121724E+01 0.590893E-02 + local pseudopotentials : 0.926018E-03 0.449523E-05 + non-local pseudopotentials : 0.195419E+02 0.948638E-01 + hartree potentials : 0.388629E-01 0.188655E-03 + ion-ion interaction : 0.288856E+01 0.140222E-01 + structure factors : 0.445556E+00 0.216289E-02 + phase factors : 0.660419E-04 0.320592E-06 + masking and packing : 0.176299E+01 0.855818E-02 + queue fft : 0.261439E+02 0.126912E+00 + queue fft (serial) : 0.181901E+02 0.883014E-01 + queue fft (message passing): 0.685709E+01 0.332869E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:33:36 2011 <<< + Line search: + step= 1.00 grad=-1.8D-01 hess=-2.1D-01 energy= -205.936003 mode=negative + new step= 2.00 predicted energy= -206.739690 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:33:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.655 -0.697 0.000 > + a2=< 0.000 14.549 0.000 > + a3=< 1.447 3.006 15.794 > + reciprocal: b1=< 1.111 0.000 -0.102 > + b2=< 0.053 0.432 -0.087 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.698 b= 14.549 c= 16.142 + alpha= 79.269 beta= 86.207 gamma= 97.030 + omega= 1299.5 + + density cutoff= 21.000 fft= 14x 30x 36( 2973 waves 2973 per task) + wavefnc cutoff= 21.000 fft= 14x 30x 36( 2973 waves 2973 per task) + ewald summation: cut radius= 1.81 and 8 + madelung= 1.07125265 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:33:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2062714011E+03 -0.12208E-03 0.22165E-01 + 20 -0.2062716794E+03 -0.64690E-05 0.14554E-04 + 30 -0.2062717063E+03 -0.12171E-05 0.30236E-05 + 40 -0.2062717143E+03 -0.53587E-06 0.14994E-05 + 50 -0.2062717173E+03 -0.13941E-06 0.23649E-06 + 60 -0.2062717178E+03 -0.21199E-07 0.46117E-07 + 70 -0.2062717179E+03 -0.19292E-08 0.38811E-08 + 80 -0.2062717179E+03 -0.84391E-09 0.82883E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:34:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2062717179E+03 ( -0.98225E+01/ion) + total orbital energy: -0.1181707175E+02 ( -0.24619E+00/electron) + hartree energy : 0.1243315002E+03 ( 0.25902E+01/electron) + exc-corr energy : -0.5206667328E+02 ( -0.10847E+01/electron) + ion-ion energy : -0.8535673259E+02 ( -0.40646E+01/ion) + + kinetic (planewave) : 0.1493988051E+03 ( 0.31125E+01/electron) + V_local (planewave) : -0.3414682383E+03 ( -0.71139E+01/electron) + V_nl (planewave) : -0.1110378998E+01 ( -0.23133E-01/electron) + V_Coul (planewave) : 0.2486630004E+03 ( 0.51805E+01/electron) + V_xc. (planewave) : -0.6730025992E+02 ( -0.14021E+01/electron) + Virial Coefficient : -0.1079097498E+01 + + orbital energies: + 0.2769751E+00 ( 7.537eV) + 0.2452944E+00 ( 6.675eV) + 0.2376917E+00 ( 6.468eV) + 0.2097753E+00 ( 5.708eV) + 0.1911070E+00 ( 5.200eV) + 0.1898437E+00 ( 5.166eV) + 0.1857468E+00 ( 5.054eV) + 0.1784100E+00 ( 4.855eV) + 0.1674472E+00 ( 4.557eV) + 0.1620003E+00 ( 4.408eV) + 0.1202539E+00 ( 3.272eV) + 0.1130562E+00 ( 3.076eV) + 0.1075339E+00 ( 2.926eV) + 0.9242871E-01 ( 2.515eV) + 0.7737513E-01 ( 2.106eV) + 0.6362773E-01 ( 1.731eV) + 0.6245767E-01 ( 1.700eV) + 0.5179572E-01 ( 1.409eV) + 0.3614116E-01 ( 0.983eV) + 0.2848039E-01 ( 0.775eV) + 0.8422027E-03 ( 0.023eV) + -0.5180836E-02 ( -0.141eV) + -0.2750317E-01 ( -0.748eV) + -0.4240098E-01 ( -1.154eV) + -0.4604488E-01 ( -1.253eV) + -0.5210413E-01 ( -1.418eV) + -0.5423379E-01 ( -1.476eV) + -0.7470390E-01 ( -2.033eV) + -0.9573479E-01 ( -2.605eV) + -0.1065817E+00 ( -2.900eV) + -0.1513920E+00 ( -4.120eV) + -0.1618257E+00 ( -4.404eV) + -0.1739025E+00 ( -4.732eV) + -0.1768621E+00 ( -4.813eV) + -0.2877626E+00 ( -7.830eV) + -0.2884678E+00 ( -7.850eV) + -0.4246999E+00 ( -11.557eV) + -0.4257094E+00 ( -11.584eV) + -0.4311268E+00 ( -11.732eV) + -0.4437253E+00 ( -12.074eV) + -0.5453324E+00 ( -14.839eV) + -0.5554624E+00 ( -15.115eV) + -0.5957034E+00 ( -16.210eV) + -0.5985103E+00 ( -16.286eV) + -0.6884659E+00 ( -18.734eV) + -0.6912323E+00 ( -18.810eV) + -0.7803753E+00 ( -21.235eV) + -0.7817757E+00 ( -21.273eV) + + Total PSPW energy : -0.2062717179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.500358E+01 + main loop : 0.574743E+02 + epilogue : 0.531709E-01 + total : 0.625310E+02 + cputime/step: 0.344157E+00 ( 167 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.467665E+00 0.280039E-02 + dot products : 0.140146E+02 0.839199E-01 + geodesic : 0.970941E+01 0.581402E-01 + ffm_dgemm : 0.235620E+01 0.141090E-01 + fmf_dgemm : 0.682756E+01 0.408836E-01 + m_diagonalize : 0.863516E-01 0.517076E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.984739E+00 0.589664E-02 + local pseudopotentials : 0.102901E-02 0.616176E-05 + non-local pseudopotentials : 0.157166E+02 0.941117E-01 + hartree potentials : 0.310681E-01 0.186036E-03 + ion-ion interaction : 0.230959E+01 0.138299E-01 + structure factors : 0.369968E+00 0.221538E-02 + phase factors : 0.779629E-04 0.466844E-06 + masking and packing : 0.139473E+01 0.835170E-02 + queue fft : 0.209541E+02 0.125473E+00 + queue fft (serial) : 0.147956E+02 0.885962E-01 + queue fft (message passing): 0.530567E+01 0.317705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:34:39 2011 <<< + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.80793860 8.01552041 4.59492151 + 2 Si 14.0000 5.29395131 8.84163670 11.19898599 + 3 Si 14.0000 1.81171835 12.86439468 4.59729059 + 4 Si 14.0000 5.29017155 3.99276243 11.19661690 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.27490581 14.78058849 15.79295986 + 7 Mg 12.0000 2.82698410 2.07656862 0.00094763 + 8 O 8.0000 1.29607713 12.35422529 1.85736352 + 9 O 8.0000 5.80581278 4.50293182 13.93654397 + 10 O 8.0000 4.10454353 9.56228381 1.77839398 + 11 O 8.0000 2.99734638 7.29487331 14.01551351 + 12 O 8.0000 1.28985646 7.50729357 1.85736352 + 13 O 8.0000 5.81203345 9.34986355 13.93654397 + 14 O 8.0000 0.61614705 14.54396958 5.49785920 + 15 O 8.0000 6.48574286 2.31318753 10.29604829 + 16 O 8.0000 3.44730026 13.93998824 5.51839128 + 17 O 8.0000 3.65458964 2.91716888 10.27551622 + 18 O 8.0000 1.87767993 10.62408765 5.50259737 + 19 O 8.0000 5.22420998 6.23306946 10.29131012 + 20 H 1.0000 4.35974199 9.84193041 3.20616322 + 21 H 1.0000 2.74214791 7.01522671 12.58774427 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.655 -0.697 0.000 > + a2=< 0.000 14.549 0.000 > + a3=< 1.447 3.006 15.794 > + a= 5.698 b= 14.549 c= 16.142 + alpha= 79.269 beta= 86.207 gamma= 97.030 + omega= 1299.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.111 0.000 -0.102 > + b2=< 0.053 0.432 -0.087 > + b3=< 0.000 0.000 0.398 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:34:39 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.655 -0.697 0.000 > + a2=< 0.000 14.549 0.000 > + a3=< 1.447 3.006 15.794 > + reciprocal: b1=< 1.111 0.000 -0.102 > + b2=< 0.053 0.432 -0.087 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.698 b= 14.549 c= 16.142 + alpha= 79.269 beta= 86.207 gamma= 97.030 + omega= 1299.5 + + density cutoff= 21.000 fft= 14x 30x 36( 2973 waves 2973 per task) + wavefnc cutoff= 21.000 fft= 14x 30x 36( 2973 waves 2973 per task) + ewald summation: cut radius= 1.81 and 8 + madelung= 1.07125265 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:34:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2062717179E+03 -0.37913E-09 0.21389E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:34:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2062717179E+03 ( -0.98225E+01/ion) + total orbital energy: -0.1181707187E+02 ( -0.24619E+00/electron) + hartree energy : 0.1243315000E+03 ( 0.25902E+01/electron) + exc-corr energy : -0.5206667320E+02 ( -0.10847E+01/electron) + ion-ion energy : -0.8535673259E+02 ( -0.40646E+01/ion) + + kinetic (planewave) : 0.1493988054E+03 ( 0.31125E+01/electron) + V_local (planewave) : -0.3414682382E+03 ( -0.71139E+01/electron) + V_nl (planewave) : -0.1110379312E+01 ( -0.23133E-01/electron) + V_Coul (planewave) : 0.2486630001E+03 ( 0.51805E+01/electron) + V_xc. (planewave) : -0.6730025981E+02 ( -0.14021E+01/electron) + Virial Coefficient : -0.1079097499E+01 + + orbital energies: + 0.2769751E+00 ( 7.537eV) + 0.2452943E+00 ( 6.675eV) + 0.2376917E+00 ( 6.468eV) + 0.2097752E+00 ( 5.708eV) + 0.1911070E+00 ( 5.200eV) + 0.1898437E+00 ( 5.166eV) + 0.1857468E+00 ( 5.054eV) + 0.1784100E+00 ( 4.855eV) + 0.1674472E+00 ( 4.557eV) + 0.1620003E+00 ( 4.408eV) + 0.1202538E+00 ( 3.272eV) + 0.1130561E+00 ( 3.076eV) + 0.1075339E+00 ( 2.926eV) + 0.9242871E-01 ( 2.515eV) + 0.7737513E-01 ( 2.106eV) + 0.6362772E-01 ( 1.731eV) + 0.6245768E-01 ( 1.700eV) + 0.5179571E-01 ( 1.409eV) + 0.3614116E-01 ( 0.983eV) + 0.2848039E-01 ( 0.775eV) + 0.8422140E-03 ( 0.023eV) + -0.5180827E-02 ( -0.141eV) + -0.2750316E-01 ( -0.748eV) + -0.4240097E-01 ( -1.154eV) + -0.4604487E-01 ( -1.253eV) + -0.5210412E-01 ( -1.418eV) + -0.5423378E-01 ( -1.476eV) + -0.7470390E-01 ( -2.033eV) + -0.9573478E-01 ( -2.605eV) + -0.1065817E+00 ( -2.900eV) + -0.1513920E+00 ( -4.120eV) + -0.1618257E+00 ( -4.404eV) + -0.1739025E+00 ( -4.732eV) + -0.1768621E+00 ( -4.813eV) + -0.2877626E+00 ( -7.830eV) + -0.2884677E+00 ( -7.850eV) + -0.4246999E+00 ( -11.557eV) + -0.4257093E+00 ( -11.584eV) + -0.4311268E+00 ( -11.732eV) + -0.4437253E+00 ( -12.074eV) + -0.5453324E+00 ( -14.839eV) + -0.5554624E+00 ( -15.115eV) + -0.5957034E+00 ( -16.210eV) + -0.5985103E+00 ( -16.286eV) + -0.6884659E+00 ( -18.734eV) + -0.6912323E+00 ( -18.810eV) + -0.7803753E+00 ( -21.235eV) + -0.7817757E+00 ( -21.273eV) + + Total PSPW energy : -0.2062717179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.92226 -0.02661 0.00967 ) + ( 0.07981 -0.18361 -0.11486 ) + ( 0.04566 -0.10743 -0.07292 ) + =================================================== + |S| = 0.96103E+00 + pressure = -.393E+00 au + = -.116E+03 Mbar + = -.116E+05 GPa + = -.114E+09 atm + + + dE/da = -0.92509 + dE/db = -0.18361 + dE/dc = -0.09187 + dE/dalpha = 1.56957 + dE/dbeta = -0.26533 + dE/dgamma = 0.24394 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.292976E+00 + main loop : 0.912566E+01 + epilogue : 0.558290E-01 + total : 0.947447E+01 + cputime/step: 0.228142E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.822353E-01 0.205588E-01 + dot products : 0.110974E+01 0.277436E+00 + geodesic : 0.806017E-01 0.201504E-01 + ffm_dgemm : 0.356400E-01 0.891000E-02 + fmf_dgemm : 0.728598E-01 0.182149E-01 + m_diagonalize : 0.239420E-02 0.598550E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.235870E-01 0.589675E-02 + local pseudopotentials : 0.751424E-02 0.187856E-02 + non-local pseudopotentials : 0.150488E+01 0.376219E+00 + hartree potentials : 0.774145E-03 0.193536E-03 + ion-ion interaction : 0.119567E+01 0.298918E+00 + structure factors : 0.571640E-01 0.142910E-01 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.663452E-01 0.165863E-01 + queue fft : 0.489006E+00 0.122251E+00 + queue fft (serial) : 0.348243E+00 0.870606E-01 + queue fft (message passing): 0.120765E+00 0.301912E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:34:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -206.27171789 -7.3D-01 1.56957 0.22494 0.10219 0.64133 1593.0 + + + Restricting large step in mode 1 eval= 3.8D-01 step= 3.1D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 4.3D-01 step= 4.0D-01 new= 3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:34:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 30x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.664 -0.692 0.000 > + a2=< 0.000 14.888 0.000 > + a3=< 1.454 3.186 16.018 > + reciprocal: b1=< 1.109 0.000 -0.101 > + b2=< 0.052 0.422 -0.089 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.706 b= 14.888 c= 16.397 + alpha= 78.797 beta= 86.304 gamma= 96.971 + omega= 1350.7 + + density cutoff= 21.000 fft= 14x 32x 36( 3092 waves 3092 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3092 waves 3092 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 1.04386728 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:34:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2065763231E+03 -0.13087E-03 0.21970E-01 + 20 -0.2065766084E+03 -0.63003E-05 0.14069E-04 + 30 -0.2065766382E+03 -0.18856E-05 0.23808E-05 + 40 -0.2065766533E+03 -0.98712E-06 0.25118E-05 + 50 -0.2065766575E+03 -0.16620E-06 0.23539E-06 + 60 -0.2065766581E+03 -0.18106E-07 0.40003E-07 + 70 -0.2065766581E+03 -0.24204E-08 0.44326E-08 + 80 -0.2065766582E+03 -0.94884E-09 0.33003E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:35:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2065766582E+03 ( -0.98370E+01/ion) + total orbital energy: -0.1285178312E+02 ( -0.26775E+00/electron) + hartree energy : 0.1253479453E+03 ( 0.26114E+01/electron) + exc-corr energy : -0.5177026268E+02 ( -0.10785E+01/electron) + ion-ion energy : -0.8352284005E+02 ( -0.39773E+01/ion) + + kinetic (planewave) : 0.1481208213E+03 ( 0.30859E+01/electron) + V_local (planewave) : -0.3435353469E+03 ( -0.71570E+01/electron) + V_nl (planewave) : -0.1216975052E+01 ( -0.25354E-01/electron) + V_Coul (planewave) : 0.2506958905E+03 ( 0.52228E+01/electron) + V_xc. (planewave) : -0.6691617296E+02 ( -0.13941E+01/electron) + Virial Coefficient : -0.1086765541E+01 + + orbital energies: + 0.2589887E+00 ( 7.047eV) + 0.2286364E+00 ( 6.222eV) + 0.2200899E+00 ( 5.989eV) + 0.1937148E+00 ( 5.271eV) + 0.1773384E+00 ( 4.826eV) + 0.1771607E+00 ( 4.821eV) + 0.1721388E+00 ( 4.684eV) + 0.1620191E+00 ( 4.409eV) + 0.1534071E+00 ( 4.174eV) + 0.1493206E+00 ( 4.063eV) + 0.1063434E+00 ( 2.894eV) + 0.1001588E+00 ( 2.725eV) + 0.9349783E-01 ( 2.544eV) + 0.8147651E-01 ( 2.217eV) + 0.6613413E-01 ( 1.800eV) + 0.5212375E-01 ( 1.418eV) + 0.5098453E-01 ( 1.387eV) + 0.3944973E-01 ( 1.073eV) + 0.2747340E-01 ( 0.748eV) + 0.2186107E-01 ( 0.595eV) + -0.7052284E-02 ( -0.192eV) + -0.1263114E-01 ( -0.344eV) + -0.3751232E-01 ( -1.021eV) + -0.5376531E-01 ( -1.463eV) + -0.5411979E-01 ( -1.473eV) + -0.5932423E-01 ( -1.614eV) + -0.6078797E-01 ( -1.654eV) + -0.8339999E-01 ( -2.269eV) + -0.1068918E+00 ( -2.909eV) + -0.1172786E+00 ( -3.191eV) + -0.1614348E+00 ( -4.393eV) + -0.1706860E+00 ( -4.645eV) + -0.1819638E+00 ( -4.952eV) + -0.1850691E+00 ( -5.036eV) + -0.2984886E+00 ( -8.122eV) + -0.2991914E+00 ( -8.141eV) + -0.4354853E+00 ( -11.850eV) + -0.4361672E+00 ( -11.869eV) + -0.4423540E+00 ( -12.037eV) + -0.4545311E+00 ( -12.369eV) + -0.5562019E+00 ( -15.135eV) + -0.5655585E+00 ( -15.390eV) + -0.6018730E+00 ( -16.378eV) + -0.6043423E+00 ( -16.445eV) + -0.6926085E+00 ( -18.847eV) + -0.6951735E+00 ( -18.917eV) + -0.7915717E+00 ( -21.540eV) + -0.7927452E+00 ( -21.572eV) + + Total PSPW energy : -0.2065766582E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.539666E+01 + main loop : 0.627255E+02 + epilogue : 0.579751E-01 + total : 0.681801E+02 + cputime/step: 0.364683E+00 ( 172 evalulations, 75 linesearches) + + +Time spent doing total step + FFTs : 0.506760E+00 0.294628E-02 + dot products : 0.152021E+02 0.883844E-01 + geodesic : 0.105336E+02 0.612420E-01 + ffm_dgemm : 0.256572E+01 0.149170E-01 + fmf_dgemm : 0.744459E+01 0.432825E-01 + m_diagonalize : 0.869615E-01 0.505590E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108389E+01 0.630166E-02 + local pseudopotentials : 0.100899E-02 0.586621E-05 + non-local pseudopotentials : 0.173070E+02 0.100622E+00 + hartree potentials : 0.323238E-01 0.187929E-03 + ion-ion interaction : 0.230987E+01 0.134295E-01 + structure factors : 0.382479E+00 0.222372E-02 + phase factors : 0.658035E-04 0.382579E-06 + masking and packing : 0.156980E+01 0.912674E-02 + queue fft : 0.229575E+02 0.133474E+00 + queue fft (serial) : 0.159981E+02 0.930125E-01 + queue fft (message passing): 0.602667E+01 0.350388E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:35:57 2011 <<< + Line search: + step= 1.00 grad=-1.1D-01 hess=-2.0D-01 energy= -206.576658 mode=negative + new step= 2.00 predicted energy= -207.278055 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:35:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.672 -0.688 0.000 > + a2=< 0.000 15.228 0.000 > + a3=< 1.461 3.370 16.241 > + reciprocal: b1=< 1.108 0.000 -0.100 > + b2=< 0.050 0.413 -0.090 > + b3=< 0.000 0.000 0.387 > + lattice: a= 5.714 b= 15.228 c= 16.651 + alpha= 78.324 beta= 86.401 gamma= 96.911 + omega= 1402.9 + + density cutoff= 21.000 fft= 14x 32x 36( 3224 waves 3224 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3224 waves 3224 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 1.01631161 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:36:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2068746186E+03 -0.13218E-03 0.21336E-01 + 20 -0.2068749278E+03 -0.80087E-05 0.18486E-04 + 30 -0.2068749655E+03 -0.20107E-05 0.51939E-05 + 40 -0.2068749798E+03 -0.98688E-06 0.28794E-05 + 50 -0.2068749850E+03 -0.24494E-06 0.53234E-06 + 60 -0.2068749860E+03 -0.37489E-07 0.92653E-07 + 70 -0.2068749862E+03 -0.48466E-08 0.10117E-07 + 80 -0.2068749862E+03 -0.95368E-09 0.71286E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:37:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2068749862E+03 ( -0.98512E+01/ion) + total orbital energy: -0.1381457890E+02 ( -0.28780E+00/electron) + hartree energy : 0.1263793275E+03 ( 0.26329E+01/electron) + exc-corr energy : -0.5150552274E+02 ( -0.10730E+01/electron) + ion-ion energy : -0.8174922838E+02 ( -0.38928E+01/ion) + + kinetic (planewave) : 0.1469964526E+03 ( 0.30624E+01/electron) + V_local (planewave) : -0.3456443284E+03 ( -0.72009E+01/electron) + V_nl (planewave) : -0.1351686810E+01 ( -0.28160E-01/electron) + V_Coul (planewave) : 0.2527586551E+03 ( 0.52658E+01/electron) + V_xc. (planewave) : -0.6657367138E+02 ( -0.13870E+01/electron) + Virial Coefficient : -0.1093978995E+01 + + orbital energies: + 0.2420082E+00 ( 6.585eV) + 0.2124583E+00 ( 5.781eV) + 0.2040054E+00 ( 5.551eV) + 0.1788001E+00 ( 4.865eV) + 0.1661703E+00 ( 4.522eV) + 0.1657108E+00 ( 4.509eV) + 0.1588882E+00 ( 4.324eV) + 0.1455202E+00 ( 3.960eV) + 0.1385330E+00 ( 3.770eV) + 0.1373325E+00 ( 3.737eV) + 0.9451989E-01 ( 2.572eV) + 0.8806210E-01 ( 2.396eV) + 0.7960722E-01 ( 2.166eV) + 0.7093028E-01 ( 1.930eV) + 0.5562953E-01 ( 1.514eV) + 0.4231006E-01 ( 1.151eV) + 0.3916191E-01 ( 1.066eV) + 0.2849674E-01 ( 0.775eV) + 0.2017031E-01 ( 0.549eV) + 0.1557722E-01 ( 0.424eV) + -0.1486354E-01 ( -0.404eV) + -0.2026172E-01 ( -0.551eV) + -0.4600812E-01 ( -1.252eV) + -0.6076616E-01 ( -1.654eV) + -0.6281987E-01 ( -1.709eV) + -0.6570213E-01 ( -1.788eV) + -0.7100054E-01 ( -1.932eV) + -0.9273098E-01 ( -2.523eV) + -0.1175772E+00 ( -3.199eV) + -0.1273365E+00 ( -3.465eV) + -0.1709837E+00 ( -4.653eV) + -0.1789825E+00 ( -4.870eV) + -0.1892105E+00 ( -5.149eV) + -0.1926997E+00 ( -5.244eV) + -0.3086269E+00 ( -8.398eV) + -0.3094842E+00 ( -8.422eV) + -0.4449472E+00 ( -12.108eV) + -0.4453639E+00 ( -12.119eV) + -0.4531977E+00 ( -12.332eV) + -0.4648792E+00 ( -12.650eV) + -0.5660734E+00 ( -15.404eV) + -0.5746948E+00 ( -15.638eV) + -0.6063554E+00 ( -16.500eV) + -0.6085422E+00 ( -16.559eV) + -0.6954281E+00 ( -18.924eV) + -0.6978195E+00 ( -18.989eV) + -0.8019299E+00 ( -21.822eV) + -0.8028963E+00 ( -21.848eV) + + Total PSPW energy : -0.2068749862E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.533679E+01 + main loop : 0.660823E+02 + epilogue : 0.570340E-01 + total : 0.714762E+02 + cputime/step: 0.371249E+00 ( 178 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.522157E+00 0.293346E-02 + dot products : 0.168817E+02 0.948408E-01 + geodesic : 0.111313E+02 0.625352E-01 + ffm_dgemm : 0.281553E+01 0.158176E-01 + fmf_dgemm : 0.783572E+01 0.440209E-01 + m_diagonalize : 0.891728E-01 0.500971E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111891E+01 0.628602E-02 + local pseudopotentials : 0.105906E-02 0.594975E-05 + non-local pseudopotentials : 0.190788E+02 0.107184E+00 + hartree potentials : 0.350056E-01 0.196661E-03 + ion-ion interaction : 0.229954E+01 0.129188E-01 + structure factors : 0.402489E+00 0.226118E-02 + phase factors : 0.650883E-04 0.365664E-06 + masking and packing : 0.161484E+01 0.907212E-02 + queue fft : 0.236226E+02 0.132711E+00 + queue fft (serial) : 0.164668E+02 0.925102E-01 + queue fft (message passing): 0.616856E+01 0.346548E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:37:08 2011 <<< + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.81640617 8.46510843 4.72500920 + 2 Si 14.0000 5.31729554 9.44498400 11.51604259 + 3 Si 14.0000 1.82019898 13.54033001 4.72744535 + 4 Si 14.0000 5.31350273 4.36976242 11.51360643 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.29809603 15.71537419 16.24007732 + 7 Mg 12.0000 2.83560569 2.19471824 0.00097446 + 8 O 8.0000 1.30122371 12.96554299 1.90994769 + 9 O 8.0000 5.83247800 4.94454944 14.33110410 + 10 O 8.0000 4.11820385 10.06333135 1.82874243 + 11 O 8.0000 3.01549787 7.84676108 14.41230935 + 12 O 8.0000 1.29498407 7.89236822 1.90994769 + 13 O 8.0000 5.83871764 10.01772421 14.33110410 + 14 O 8.0000 0.62156074 15.30145037 5.65351013 + 15 O 8.0000 6.51214097 2.60864207 10.58754166 + 16 O 8.0000 3.46136085 14.69081821 5.67462349 + 17 O 8.0000 3.67234086 3.21927422 10.56642829 + 18 O 8.0000 1.88694375 11.20817226 5.65838244 + 19 O 8.0000 5.24675796 6.70192017 10.58266934 + 20 H 1.0000 4.37509850 10.37719261 3.29693351 + 21 H 1.0000 2.75860321 7.53289982 12.94411827 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.672 -0.688 0.000 > + a2=< 0.000 15.228 0.000 > + a3=< 1.461 3.370 16.241 > + a= 5.714 b= 15.228 c= 16.651 + alpha= 78.324 beta= 86.401 gamma= 96.911 + omega= 1402.9 + + reciprocal lattice vectors in a.u. + + b1=< 1.108 0.000 -0.100 > + b2=< 0.050 0.413 -0.090 > + b3=< 0.000 0.000 0.387 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:37:08 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.672 -0.688 0.000 > + a2=< 0.000 15.228 0.000 > + a3=< 1.461 3.370 16.241 > + reciprocal: b1=< 1.108 0.000 -0.100 > + b2=< 0.050 0.413 -0.090 > + b3=< 0.000 0.000 0.387 > + lattice: a= 5.714 b= 15.228 c= 16.651 + alpha= 78.324 beta= 86.401 gamma= 96.911 + omega= 1402.9 + + density cutoff= 21.000 fft= 14x 32x 36( 3224 waves 3224 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3224 waves 3224 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 1.01631161 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:37:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2068749862E+03 -0.42435E-09 0.20069E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:37:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2068749862E+03 ( -0.98512E+01/ion) + total orbital energy: -0.1381457801E+02 ( -0.28780E+00/electron) + hartree energy : 0.1263793285E+03 ( 0.26329E+01/electron) + exc-corr energy : -0.5150552283E+02 ( -0.10730E+01/electron) + ion-ion energy : -0.8174922838E+02 ( -0.38928E+01/ion) + + kinetic (planewave) : 0.1469964537E+03 ( 0.30624E+01/electron) + V_local (planewave) : -0.3456443294E+03 ( -0.72009E+01/electron) + V_nl (planewave) : -0.1351687726E+01 ( -0.28160E-01/electron) + V_Coul (planewave) : 0.2527586569E+03 ( 0.52658E+01/electron) + V_xc. (planewave) : -0.6657367150E+02 ( -0.13870E+01/electron) + Virial Coefficient : -0.1093978988E+01 + + orbital energies: + 0.2420082E+00 ( 6.585eV) + 0.2124583E+00 ( 5.781eV) + 0.2040054E+00 ( 5.551eV) + 0.1788002E+00 ( 4.865eV) + 0.1661703E+00 ( 4.522eV) + 0.1657108E+00 ( 4.509eV) + 0.1588882E+00 ( 4.324eV) + 0.1455202E+00 ( 3.960eV) + 0.1385330E+00 ( 3.770eV) + 0.1373325E+00 ( 3.737eV) + 0.9451990E-01 ( 2.572eV) + 0.8806212E-01 ( 2.396eV) + 0.7960723E-01 ( 2.166eV) + 0.7093030E-01 ( 1.930eV) + 0.5562955E-01 ( 1.514eV) + 0.4231008E-01 ( 1.151eV) + 0.3916192E-01 ( 1.066eV) + 0.2849675E-01 ( 0.775eV) + 0.2017033E-01 ( 0.549eV) + 0.1557723E-01 ( 0.424eV) + -0.1486353E-01 ( -0.404eV) + -0.2026171E-01 ( -0.551eV) + -0.4600810E-01 ( -1.252eV) + -0.6076614E-01 ( -1.654eV) + -0.6281985E-01 ( -1.709eV) + -0.6570212E-01 ( -1.788eV) + -0.7100054E-01 ( -1.932eV) + -0.9273097E-01 ( -2.523eV) + -0.1175772E+00 ( -3.199eV) + -0.1273365E+00 ( -3.465eV) + -0.1709837E+00 ( -4.653eV) + -0.1789825E+00 ( -4.870eV) + -0.1892105E+00 ( -5.149eV) + -0.1926997E+00 ( -5.244eV) + -0.3086269E+00 ( -8.398eV) + -0.3094842E+00 ( -8.422eV) + -0.4449472E+00 ( -12.108eV) + -0.4453639E+00 ( -12.119eV) + -0.4531977E+00 ( -12.332eV) + -0.4648792E+00 ( -12.650eV) + -0.5660734E+00 ( -15.404eV) + -0.5746948E+00 ( -15.638eV) + -0.6063553E+00 ( -16.500eV) + -0.6085422E+00 ( -16.559eV) + -0.6954281E+00 ( -18.924eV) + -0.6978195E+00 ( -18.989eV) + -0.8019299E+00 ( -21.822eV) + -0.8028963E+00 ( -21.848eV) + + Total PSPW energy : -0.2068749862E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.71929 -0.02530 0.01227 ) + ( 0.05109 -0.10314 -0.09530 ) + ( 0.03567 -0.09956 -0.00212 ) + =================================================== + |S| = 0.74276E+00 + pressure = -.275E+00 au + = -.809E+02 Mbar + = -.809E+04 GPa + = -.798E+08 atm + + + dE/da = -0.72021 + dE/db = -0.10314 + dE/dc = -0.02028 + dE/dalpha = 1.52219 + dE/dbeta = -0.20853 + dE/dgamma = 0.24891 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.295527E+00 + main loop : 0.968920E+01 + epilogue : 0.577140E-01 + total : 0.100424E+02 + cputime/step: 0.242230E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.837715E-01 0.209429E-01 + dot products : 0.125054E+01 0.312635E+00 + geodesic : 0.903933E-01 0.225983E-01 + ffm_dgemm : 0.471652E-01 0.117913E-01 + fmf_dgemm : 0.820904E-01 0.205226E-01 + m_diagonalize : 0.246096E-02 0.615239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.250487E-01 0.626218E-02 + local pseudopotentials : 0.783205E-02 0.195801E-02 + non-local pseudopotentials : 0.169752E+01 0.424379E+00 + hartree potentials : 0.798702E-03 0.199676E-03 + ion-ion interaction : 0.118665E+01 0.296663E+00 + structure factors : 0.612550E-01 0.153137E-01 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.700028E-01 0.175007E-01 + queue fft : 0.524350E+00 0.131088E+00 + queue fft (serial) : 0.365147E+00 0.912868E-01 + queue fft (message passing): 0.137164E+00 0.342911E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:37:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -206.87498617 -6.0D-01 1.52219 0.20685 0.10219 0.67897 1742.7 + + + Restricting large step in mode 1 eval= 2.8D-01 step= 3.8D-01 new= 3.0D-01 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:37:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.680 -0.682 0.000 > + a2=< 0.000 15.523 0.000 > + a3=< 1.458 3.530 16.271 > + reciprocal: b1=< 1.106 0.000 -0.099 > + b2=< 0.049 0.405 -0.092 > + b3=< 0.000 0.000 0.386 > + lattice: a= 5.720 b= 15.523 c= 16.713 + alpha= 77.806 beta= 86.477 gamma= 96.851 + omega= 1434.6 + + density cutoff= 21.000 fft= 14x 32x 36( 3285 waves 3285 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3285 waves 3285 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 1.00225812 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:37:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2070195659E+03 -0.86402E-04 0.97356E-02 + 20 -0.2070197522E+03 -0.37365E-05 0.78268E-05 + 30 -0.2070197675E+03 -0.71864E-06 0.17084E-05 + 40 -0.2070197718E+03 -0.27761E-06 0.54214E-06 + 50 -0.2070197736E+03 -0.11597E-06 0.20310E-06 + 60 -0.2070197742E+03 -0.26384E-07 0.15077E-06 + 70 -0.2070197743E+03 -0.28338E-08 0.12270E-07 + 80 -0.2070197743E+03 -0.95000E-09 0.47130E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:38:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2070197743E+03 ( -0.98581E+01/ion) + total orbital energy: -0.1431271655E+02 ( -0.29818E+00/electron) + hartree energy : 0.1267455670E+03 ( 0.26405E+01/electron) + exc-corr energy : -0.5134757428E+02 ( -0.10697E+01/electron) + ion-ion energy : -0.8098303960E+02 ( -0.38563E+01/ion) + + kinetic (planewave) : 0.1462757496E+03 ( 0.30474E+01/electron) + V_local (planewave) : -0.3463058706E+03 ( -0.72147E+01/electron) + V_nl (planewave) : -0.1404606305E+01 ( -0.29263E-01/electron) + V_Coul (planewave) : 0.2534911339E+03 ( 0.52811E+01/electron) + V_xc. (planewave) : -0.6636912311E+02 ( -0.13827E+01/electron) + Virial Coefficient : -0.1097847501E+01 + + orbital energies: + 0.2316565E+00 ( 6.304eV) + 0.2042639E+00 ( 5.558eV) + 0.1943224E+00 ( 5.288eV) + 0.1701337E+00 ( 4.630eV) + 0.1598006E+00 ( 4.348eV) + 0.1591515E+00 ( 4.331eV) + 0.1516732E+00 ( 4.127eV) + 0.1359748E+00 ( 3.700eV) + 0.1312595E+00 ( 3.572eV) + 0.1299151E+00 ( 3.535eV) + 0.8866584E-01 ( 2.413eV) + 0.8246330E-01 ( 2.244eV) + 0.7331380E-01 ( 1.995eV) + 0.6502968E-01 ( 1.770eV) + 0.4998826E-01 ( 1.360eV) + 0.3884171E-01 ( 1.057eV) + 0.3344368E-01 ( 0.910eV) + 0.2396056E-01 ( 0.652eV) + 0.1853005E-01 ( 0.504eV) + 0.1452721E-01 ( 0.395eV) + -0.1869163E-01 ( -0.509eV) + -0.2375653E-01 ( -0.646eV) + -0.5034373E-01 ( -1.370eV) + -0.6455659E-01 ( -1.757eV) + -0.6599060E-01 ( -1.796eV) + -0.7080360E-01 ( -1.927eV) + -0.7767767E-01 ( -2.114eV) + -0.9837513E-01 ( -2.677eV) + -0.1229693E+00 ( -3.346eV) + -0.1328990E+00 ( -3.616eV) + -0.1753368E+00 ( -4.771eV) + -0.1820569E+00 ( -4.954eV) + -0.1908925E+00 ( -5.194eV) + -0.1951493E+00 ( -5.310eV) + -0.3146195E+00 ( -8.561eV) + -0.3153586E+00 ( -8.581eV) + -0.4505381E+00 ( -12.260eV) + -0.4508438E+00 ( -12.268eV) + -0.4602947E+00 ( -12.525eV) + -0.4719782E+00 ( -12.843eV) + -0.5736270E+00 ( -15.609eV) + -0.5817769E+00 ( -15.831eV) + -0.6052660E+00 ( -16.470eV) + -0.6073109E+00 ( -16.526eV) + -0.6963427E+00 ( -18.949eV) + -0.6986622E+00 ( -19.012eV) + -0.8081408E+00 ( -21.991eV) + -0.8090147E+00 ( -22.015eV) + + Total PSPW energy : -0.2070197743E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.529812E+01 + main loop : 0.648368E+02 + epilogue : 0.560589E-01 + total : 0.701909E+02 + cputime/step: 0.372625E+00 ( 174 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.508800E+00 0.292414E-02 + dot products : 0.167044E+02 0.960021E-01 + geodesic : 0.110187E+02 0.633258E-01 + ffm_dgemm : 0.280232E+01 0.161053E-01 + fmf_dgemm : 0.772167E+01 0.443774E-01 + m_diagonalize : 0.876970E-01 0.504006E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108952E+01 0.626161E-02 + local pseudopotentials : 0.111389E-02 0.640168E-05 + non-local pseudopotentials : 0.186889E+02 0.107407E+00 + hartree potentials : 0.338256E-01 0.194400E-03 + ion-ion interaction : 0.229405E+01 0.131842E-01 + structure factors : 0.412957E+00 0.237332E-02 + phase factors : 0.970364E-04 0.557680E-06 + masking and packing : 0.159242E+01 0.915184E-02 + queue fft : 0.229122E+02 0.131679E+00 + queue fft (serial) : 0.160283E+02 0.921166E-01 + queue fft (message passing): 0.593660E+01 0.341184E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:38:28 2011 <<< + Line search: + step= 1.00 grad=-5.1D-02 hess=-9.4D-02 energy= -207.019774 mode=negative + new step= 2.00 predicted energy= -207.352575 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:38:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.687 -0.677 0.000 > + a2=< 0.000 15.819 0.000 > + a3=< 1.455 3.692 16.299 > + reciprocal: b1=< 1.105 0.000 -0.099 > + b2=< 0.047 0.397 -0.094 > + b3=< 0.000 0.000 0.385 > + lattice: a= 5.727 b= 15.819 c= 16.775 + alpha= 77.287 beta= 86.553 gamma= 96.791 + omega= 1466.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3352 waves 3352 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3352 waves 3352 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 0.98799805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:38:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2071599706E+03 -0.88808E-04 0.97785E-02 + 20 -0.2071601650E+03 -0.36877E-05 0.10346E-04 + 30 -0.2071601788E+03 -0.51660E-06 0.24545E-05 + 40 -0.2071601811E+03 -0.90426E-07 0.44169E-06 + 50 -0.2071601815E+03 -0.31089E-07 0.25602E-07 + 60 -0.2071601818E+03 -0.14145E-07 0.21046E-07 + 70 -0.2071601818E+03 -0.19308E-08 0.52821E-08 + 80 -0.2071601818E+03 -0.76481E-09 0.15385E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:39:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2071601818E+03 ( -0.98648E+01/ion) + total orbital energy: -0.1476409387E+02 ( -0.30759E+00/electron) + hartree energy : 0.1271227925E+03 ( 0.26484E+01/electron) + exc-corr energy : -0.5120292790E+02 ( -0.10667E+01/electron) + ion-ion energy : -0.8025246654E+02 ( -0.38215E+01/ion) + + kinetic (planewave) : 0.1456353097E+03 ( 0.30341E+01/electron) + V_local (planewave) : -0.3469825760E+03 ( -0.72288E+01/electron) + V_nl (planewave) : -0.1480313617E+01 ( -0.30840E-01/electron) + V_Coul (planewave) : 0.2542455850E+03 ( 0.52968E+01/electron) + V_xc. (planewave) : -0.6618209898E+02 ( -0.13788E+01/electron) + Virial Coefficient : -0.1101377158E+01 + + orbital energies: + 0.2218145E+00 ( 6.036eV) + 0.1958315E+00 ( 5.329eV) + 0.1845550E+00 ( 5.022eV) + 0.1618238E+00 ( 4.403eV) + 0.1537077E+00 ( 4.183eV) + 0.1524239E+00 ( 4.148eV) + 0.1451396E+00 ( 3.949eV) + 0.1283263E+00 ( 3.492eV) + 0.1254616E+00 ( 3.414eV) + 0.1226326E+00 ( 3.337eV) + 0.8381987E-01 ( 2.281eV) + 0.7726288E-01 ( 2.102eV) + 0.6825459E-01 ( 1.857eV) + 0.5816448E-01 ( 1.583eV) + 0.4493814E-01 ( 1.223eV) + 0.3632577E-01 ( 0.988eV) + 0.2915830E-01 ( 0.793eV) + 0.2067153E-01 ( 0.563eV) + 0.1658774E-01 ( 0.451eV) + 0.1176290E-01 ( 0.320eV) + -0.2208709E-01 ( -0.601eV) + -0.2703072E-01 ( -0.736eV) + -0.5425080E-01 ( -1.476eV) + -0.6794588E-01 ( -1.849eV) + -0.6825311E-01 ( -1.857eV) + -0.7571570E-01 ( -2.060eV) + -0.8440505E-01 ( -2.297eV) + -0.1039451E+00 ( -2.829eV) + -0.1273572E+00 ( -3.466eV) + -0.1378479E+00 ( -3.751eV) + -0.1793246E+00 ( -4.880eV) + -0.1843178E+00 ( -5.016eV) + -0.1923978E+00 ( -5.235eV) + -0.1978533E+00 ( -5.384eV) + -0.3203983E+00 ( -8.719eV) + -0.3211473E+00 ( -8.739eV) + -0.4555593E+00 ( -12.396eV) + -0.4558307E+00 ( -12.404eV) + -0.4672103E+00 ( -12.714eV) + -0.4788538E+00 ( -13.030eV) + -0.5800719E+00 ( -15.785eV) + -0.5878192E+00 ( -15.996eV) + -0.6029742E+00 ( -16.408eV) + -0.6048895E+00 ( -16.460eV) + -0.6961298E+00 ( -18.943eV) + -0.6984383E+00 ( -19.006eV) + -0.8139181E+00 ( -22.148eV) + -0.8147369E+00 ( -22.170eV) + + Total PSPW energy : -0.2071601818E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601254E+01 + main loop : 0.690801E+02 + epilogue : 0.681050E-01 + total : 0.751608E+02 + cputime/step: 0.403977E+00 ( 171 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.553295E+00 0.323564E-02 + dot products : 0.166756E+02 0.975179E-01 + geodesic : 0.112185E+02 0.656051E-01 + ffm_dgemm : 0.289296E+01 0.169179E-01 + fmf_dgemm : 0.784728E+01 0.458905E-01 + m_diagonalize : 0.851088E-01 0.497712E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.120643E+01 0.705514E-02 + local pseudopotentials : 0.106907E-02 0.625186E-05 + non-local pseudopotentials : 0.189622E+02 0.110890E+00 + hartree potentials : 0.335906E-01 0.196436E-03 + ion-ion interaction : 0.229747E+01 0.134355E-01 + structure factors : 0.411029E+00 0.240368E-02 + phase factors : 0.720024E-04 0.421067E-06 + masking and packing : 0.183694E+01 0.107423E-01 + queue fft : 0.260042E+02 0.152071E+00 + queue fft (serial) : 0.178690E+02 0.104497E+00 + queue fft (message passing): 0.709800E+01 0.415088E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:39:43 2011 <<< + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.81819081 8.85841579 4.74186944 + 2 Si 14.0000 5.32391161 9.97505403 11.55713528 + 3 Si 14.0000 1.82199181 14.13073474 4.74431429 + 4 Si 14.0000 5.32011061 4.70273508 11.55469043 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.29927830 16.53505311 16.29802678 + 7 Mg 12.0000 2.84282412 2.29841670 0.00097794 + 8 O 8.0000 1.30338858 13.49875749 1.91676296 + 9 O 8.0000 5.83871384 5.33471232 14.38224176 + 10 O 8.0000 4.12758913 10.50131614 1.83526793 + 11 O 8.0000 3.01451329 8.33215367 14.46373679 + 12 O 8.0000 1.29713306 8.22857611 1.91676296 + 13 O 8.0000 5.84496936 10.60489371 14.38224176 + 14 O 8.0000 0.61974547 15.96277089 5.67368354 + 15 O 8.0000 6.52235695 2.87069892 10.62532118 + 16 O 8.0000 3.46676259 15.34717194 5.69487225 + 17 O 8.0000 3.67533983 3.48629788 10.60413247 + 18 O 8.0000 1.88834703 11.71887139 5.67857324 + 19 O 8.0000 5.25375539 7.11459843 10.62043148 + 20 H 1.0000 4.38425544 10.84544764 3.30869796 + 21 H 1.0000 2.75784698 7.98802217 12.99030676 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.687 -0.677 0.000 > + a2=< 0.000 15.819 0.000 > + a3=< 1.455 3.692 16.299 > + a= 5.727 b= 15.819 c= 16.775 + alpha= 77.287 beta= 86.553 gamma= 96.791 + omega= 1466.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.105 0.000 -0.099 > + b2=< 0.047 0.397 -0.094 > + b3=< 0.000 0.000 0.385 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:39:43 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.687 -0.677 0.000 > + a2=< 0.000 15.819 0.000 > + a3=< 1.455 3.692 16.299 > + reciprocal: b1=< 1.105 0.000 -0.099 > + b2=< 0.047 0.397 -0.094 > + b3=< 0.000 0.000 0.385 > + lattice: a= 5.727 b= 15.819 c= 16.775 + alpha= 77.287 beta= 86.553 gamma= 96.791 + omega= 1466.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3352 waves 3352 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3352 waves 3352 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 0.98799805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:39:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2071601818E+03 -0.36337E-09 0.19147E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:39:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2071601818E+03 ( -0.98648E+01/ion) + total orbital energy: -0.1476409320E+02 ( -0.30759E+00/electron) + hartree energy : 0.1271227932E+03 ( 0.26484E+01/electron) + exc-corr energy : -0.5120292795E+02 ( -0.10667E+01/electron) + ion-ion energy : -0.8025246654E+02 ( -0.38215E+01/ion) + + kinetic (planewave) : 0.1456353099E+03 ( 0.30341E+01/electron) + V_local (planewave) : -0.3469825770E+03 ( -0.72288E+01/electron) + V_nl (planewave) : -0.1480313398E+01 ( -0.30840E-01/electron) + V_Coul (planewave) : 0.2542455864E+03 ( 0.52968E+01/electron) + V_xc. (planewave) : -0.6618209905E+02 ( -0.13788E+01/electron) + Virial Coefficient : -0.1101377154E+01 + + orbital energies: + 0.2218145E+00 ( 6.036eV) + 0.1958315E+00 ( 5.329eV) + 0.1845550E+00 ( 5.022eV) + 0.1618238E+00 ( 4.403eV) + 0.1537077E+00 ( 4.183eV) + 0.1524239E+00 ( 4.148eV) + 0.1451396E+00 ( 3.949eV) + 0.1283263E+00 ( 3.492eV) + 0.1254616E+00 ( 3.414eV) + 0.1226326E+00 ( 3.337eV) + 0.8381988E-01 ( 2.281eV) + 0.7726289E-01 ( 2.102eV) + 0.6825460E-01 ( 1.857eV) + 0.5816449E-01 ( 1.583eV) + 0.4493814E-01 ( 1.223eV) + 0.3632579E-01 ( 0.988eV) + 0.2915830E-01 ( 0.793eV) + 0.2067154E-01 ( 0.563eV) + 0.1658775E-01 ( 0.451eV) + 0.1176291E-01 ( 0.320eV) + -0.2208708E-01 ( -0.601eV) + -0.2703070E-01 ( -0.736eV) + -0.5425080E-01 ( -1.476eV) + -0.6794587E-01 ( -1.849eV) + -0.6825310E-01 ( -1.857eV) + -0.7571569E-01 ( -2.060eV) + -0.8440504E-01 ( -2.297eV) + -0.1039451E+00 ( -2.829eV) + -0.1273572E+00 ( -3.466eV) + -0.1378479E+00 ( -3.751eV) + -0.1793246E+00 ( -4.880eV) + -0.1843178E+00 ( -5.016eV) + -0.1923978E+00 ( -5.235eV) + -0.1978533E+00 ( -5.384eV) + -0.3203983E+00 ( -8.719eV) + -0.3211473E+00 ( -8.739eV) + -0.4555593E+00 ( -12.396eV) + -0.4558307E+00 ( -12.404eV) + -0.4672103E+00 ( -12.714eV) + -0.4788538E+00 ( -13.030eV) + -0.5800719E+00 ( -15.785eV) + -0.5878192E+00 ( -15.996eV) + -0.6029742E+00 ( -16.408eV) + -0.6048895E+00 ( -16.460eV) + -0.6961297E+00 ( -18.943eV) + -0.6984383E+00 ( -19.006eV) + -0.8139181E+00 ( -22.148eV) + -0.8147369E+00 ( -22.170eV) + + Total PSPW energy : -0.2071601818E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.59353 -0.02224 0.01397 ) + ( 0.04063 -0.03127 -0.08894 ) + ( 0.03212 -0.09747 0.03092 ) + =================================================== + |S| = 0.61237E+00 + pressure = -.198E+00 au + = -.582E+02 Mbar + = -.582E+04 GPa + = -.575E+08 atm + + + dE/da = -0.59417 + dE/db = -0.03127 + dE/dc = 0.01168 + dE/dalpha = 1.54807 + dE/dbeta = -0.18898 + dE/dgamma = 0.21421 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.326668E+00 + main loop : 0.107067E+02 + epilogue : 0.673311E-01 + total : 0.111007E+02 + cputime/step: 0.267667E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.939364E-01 0.234841E-01 + dot products : 0.134637E+01 0.336592E+00 + geodesic : 0.107494E+00 0.268734E-01 + ffm_dgemm : 0.595868E-01 0.148967E-01 + fmf_dgemm : 0.906963E-01 0.226741E-01 + m_diagonalize : 0.252104E-02 0.630260E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.284982E-01 0.712454E-02 + local pseudopotentials : 0.783396E-02 0.195849E-02 + non-local pseudopotentials : 0.181257E+01 0.453143E+00 + hartree potentials : 0.908136E-03 0.227034E-03 + ion-ion interaction : 0.118548E+01 0.296370E+00 + structure factors : 0.643601E-01 0.160900E-01 + phase factors : 0.779629E-04 0.194907E-04 + masking and packing : 0.844910E-01 0.211228E-01 + queue fft : 0.637575E+00 0.159394E+00 + queue fft (serial) : 0.422330E+00 0.105582E+00 + queue fft (message passing): 0.189504E+00 0.473759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:39:54 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -207.16018184 -2.9D-01 1.54807 0.20260 0.07277 0.59122 1899.2 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:39:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984866384097 47.99999999999999 1.5133615902840347E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.693 -0.673 0.000 > + a2=< 0.000 15.961 0.000 > + a3=< 1.454 3.896 16.219 > + reciprocal: b1=< 1.104 0.000 -0.099 > + b2=< 0.047 0.394 -0.099 > + b3=< 0.000 0.000 0.387 > + lattice: a= 5.733 b= 15.961 c= 16.744 + alpha= 76.544 beta= 86.623 gamma= 96.739 + omega= 1473.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3382 waves 3382 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3382 waves 3382 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 0.98801399 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:40:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072408302E+03 -0.54772E-04 0.32864E-02 + 20 -0.2072409704E+03 -0.35349E-05 0.74819E-05 + 30 -0.2072409843E+03 -0.51628E-06 0.16317E-05 + 40 -0.2072409870E+03 -0.19363E-06 0.30483E-06 + 50 -0.2072409887E+03 -0.12168E-06 0.28402E-06 + 60 -0.2072409893E+03 -0.19994E-07 0.95350E-07 + 70 -0.2072409894E+03 -0.33724E-08 0.21526E-07 + 80 -0.2072409894E+03 -0.91030E-09 0.71049E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:41:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072409894E+03 ( -0.98686E+01/ion) + total orbital energy: -0.1483116862E+02 ( -0.30898E+00/electron) + hartree energy : 0.1267287606E+03 ( 0.26402E+01/electron) + exc-corr energy : -0.5116825601E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8064979699E+02 ( -0.38405E+01/ion) + + kinetic (planewave) : 0.1455158233E+03 ( 0.30316E+01/electron) + V_local (planewave) : -0.3461066919E+03 ( -0.72106E+01/electron) + V_nl (planewave) : -0.1560828340E+01 ( -0.32517E-01/electron) + V_Coul (planewave) : 0.2534575212E+03 ( 0.52804E+01/electron) + V_xc. (planewave) : -0.6613699283E+02 ( -0.13779E+01/electron) + Virial Coefficient : -0.1101921346E+01 + + orbital energies: + 0.2193909E+00 ( 5.970eV) + 0.1946540E+00 ( 5.297eV) + 0.1823099E+00 ( 4.961eV) + 0.1599923E+00 ( 4.354eV) + 0.1520946E+00 ( 4.139eV) + 0.1507632E+00 ( 4.103eV) + 0.1434098E+00 ( 3.902eV) + 0.1258875E+00 ( 3.426eV) + 0.1245323E+00 ( 3.389eV) + 0.1206661E+00 ( 3.284eV) + 0.8273826E-01 ( 2.251eV) + 0.7570539E-01 ( 2.060eV) + 0.6777084E-01 ( 1.844eV) + 0.5740001E-01 ( 1.562eV) + 0.4394524E-01 ( 1.196eV) + 0.3728112E-01 ( 1.014eV) + 0.2873846E-01 ( 0.782eV) + 0.2133098E-01 ( 0.580eV) + 0.1714653E-01 ( 0.467eV) + 0.1144243E-01 ( 0.311eV) + -0.2402095E-01 ( -0.654eV) + -0.2869182E-01 ( -0.781eV) + -0.5517966E-01 ( -1.502eV) + -0.6885167E-01 ( -1.874eV) + -0.6939785E-01 ( -1.888eV) + -0.7612663E-01 ( -2.072eV) + -0.8626923E-01 ( -2.348eV) + -0.1059044E+00 ( -2.882eV) + -0.1280826E+00 ( -3.485eV) + -0.1389293E+00 ( -3.780eV) + -0.1797714E+00 ( -4.892eV) + -0.1837403E+00 ( -5.000eV) + -0.1911820E+00 ( -5.202eV) + -0.1968528E+00 ( -5.357eV) + -0.3201436E+00 ( -8.712eV) + -0.3208997E+00 ( -8.732eV) + -0.4554185E+00 ( -12.393eV) + -0.4556706E+00 ( -12.400eV) + -0.4686016E+00 ( -12.751eV) + -0.4804460E+00 ( -13.074eV) + -0.5828150E+00 ( -15.859eV) + -0.5906850E+00 ( -16.073eV) + -0.5999688E+00 ( -16.326eV) + -0.6017710E+00 ( -16.375eV) + -0.6960175E+00 ( -18.940eV) + -0.6983541E+00 ( -19.003eV) + -0.8141015E+00 ( -22.153eV) + -0.8148904E+00 ( -22.174eV) + + Total PSPW energy : -0.2072409894E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599664E+01 + main loop : 0.694502E+02 + epilogue : 0.643530E-01 + total : 0.755112E+02 + cputime/step: 0.401446E+00 ( 173 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.560747E+00 0.324131E-02 + dot products : 0.172413E+02 0.996607E-01 + geodesic : 0.108421E+02 0.626713E-01 + ffm_dgemm : 0.293473E+01 0.169638E-01 + fmf_dgemm : 0.779794E+01 0.450748E-01 + m_diagonalize : 0.887361E-01 0.512925E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122040E+01 0.705433E-02 + local pseudopotentials : 0.112391E-02 0.649656E-05 + non-local pseudopotentials : 0.191124E+02 0.110476E+00 + hartree potentials : 0.349231E-01 0.201867E-03 + ion-ion interaction : 0.229416E+01 0.132610E-01 + structure factors : 0.420350E+00 0.242977E-02 + phase factors : 0.722408E-04 0.417577E-06 + masking and packing : 0.183430E+01 0.106029E-01 + queue fft : 0.263967E+02 0.152582E+00 + queue fft (serial) : 0.181946E+02 0.105171E+00 + queue fft (message passing): 0.713797E+01 0.412599E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:41:10 2011 <<< + Line search: + step= 1.00 grad=-2.9D-02 hess=-5.2D-02 energy= -207.240989 mode=negative + new step= 2.00 predicted energy= -207.425657 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:41:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981711579234 48.00000000000000 1.8288420766054969E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.700 -0.668 0.000 > + a2=< 0.000 16.103 0.000 > + a3=< 1.452 4.100 16.137 > + reciprocal: b1=< 1.102 0.000 -0.099 > + b2=< 0.046 0.390 -0.103 > + b3=< 0.000 0.000 0.389 > + lattice: a= 5.739 b= 16.103 c= 16.713 + alpha= 75.801 beta= 86.692 gamma= 96.687 + omega= 1481.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3399 waves 3399 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3399 waves 3399 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.98809382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:41:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072893094E+03 -0.55245E-04 0.31116E-02 + 20 -0.2072894723E+03 -0.53728E-05 0.14747E-04 + 30 -0.2072894936E+03 -0.70490E-06 0.43833E-05 + 40 -0.2072894964E+03 -0.13334E-06 0.28387E-06 + 50 -0.2072894974E+03 -0.81937E-07 0.98796E-07 + 60 -0.2072894980E+03 -0.35053E-07 0.12727E-06 + 70 -0.2072894982E+03 -0.65787E-08 0.45326E-07 + 80 -0.2072894982E+03 -0.10101E-08 0.16492E-08 + 90 -0.2072894982E+03 -0.87657E-09 0.44474E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:42:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072894982E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1487600496E+02 ( -0.30992E+00/electron) + hartree energy : 0.1263168467E+03 ( 0.26316E+01/electron) + exc-corr energy : -0.5112964635E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8105363102E+02 ( -0.38597E+01/ion) + + kinetic (planewave) : 0.1453312273E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3451557010E+03 ( -0.71907E+01/electron) + V_nl (planewave) : -0.1598593810E+01 ( -0.33304E-01/electron) + V_Coul (planewave) : 0.2526336935E+03 ( 0.52632E+01/electron) + V_xc. (planewave) : -0.6608663087E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1102359316E+01 + + orbital energies: + 0.2173343E+00 ( 5.914eV) + 0.1936249E+00 ( 5.269eV) + 0.1804513E+00 ( 4.910eV) + 0.1583983E+00 ( 4.310eV) + 0.1508630E+00 ( 4.105eV) + 0.1496819E+00 ( 4.073eV) + 0.1426951E+00 ( 3.883eV) + 0.1242587E+00 ( 3.381eV) + 0.1234826E+00 ( 3.360eV) + 0.1185965E+00 ( 3.227eV) + 0.8226726E-01 ( 2.239eV) + 0.7506978E-01 ( 2.043eV) + 0.6809830E-01 ( 1.853eV) + 0.5697118E-01 ( 1.550eV) + 0.4393227E-01 ( 1.195eV) + 0.3850914E-01 ( 1.048eV) + 0.2911425E-01 ( 0.792eV) + 0.2212783E-01 ( 0.602eV) + 0.1782709E-01 ( 0.485eV) + 0.1089313E-01 ( 0.296eV) + -0.2548968E-01 ( -0.694eV) + -0.3017083E-01 ( -0.821eV) + -0.5563824E-01 ( -1.514eV) + -0.6982500E-01 ( -1.900eV) + -0.7043179E-01 ( -1.917eV) + -0.7604912E-01 ( -2.069eV) + -0.8798664E-01 ( -2.394eV) + -0.1074607E+00 ( -2.924eV) + -0.1284063E+00 ( -3.494eV) + -0.1401232E+00 ( -3.813eV) + -0.1803203E+00 ( -4.907eV) + -0.1830052E+00 ( -4.980eV) + -0.1893867E+00 ( -5.154eV) + -0.1957028E+00 ( -5.325eV) + -0.3200725E+00 ( -8.710eV) + -0.3207319E+00 ( -8.728eV) + -0.4555099E+00 ( -12.395eV) + -0.4557635E+00 ( -12.402eV) + -0.4699223E+00 ( -12.787eV) + -0.4819395E+00 ( -13.114eV) + -0.5852014E+00 ( -15.924eV) + -0.5932459E+00 ( -16.143eV) + -0.5972935E+00 ( -16.253eV) + -0.5989294E+00 ( -16.298eV) + -0.6957358E+00 ( -18.932eV) + -0.6981299E+00 ( -18.997eV) + -0.8144817E+00 ( -22.163eV) + -0.8152455E+00 ( -22.184eV) + + Total PSPW energy : -0.2072894982E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600808E+01 + main loop : 0.743304E+02 + epilogue : 0.620050E-01 + total : 0.804004E+02 + cputime/step: 0.408409E+00 ( 182 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.592142E+00 0.325353E-02 + dot products : 0.184829E+02 0.101554E+00 + geodesic : 0.120176E+02 0.660310E-01 + ffm_dgemm : 0.326492E+01 0.179391E-01 + fmf_dgemm : 0.854731E+01 0.469633E-01 + m_diagonalize : 0.942273E-01 0.517732E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.128938E+01 0.708448E-02 + local pseudopotentials : 0.109410E-02 0.601155E-05 + non-local pseudopotentials : 0.205480E+02 0.112901E+00 + hartree potentials : 0.375493E-01 0.206315E-03 + ion-ion interaction : 0.259679E+01 0.142681E-01 + structure factors : 0.469949E+00 0.258214E-02 + phase factors : 0.669956E-04 0.368108E-06 + masking and packing : 0.193709E+01 0.106433E-01 + queue fft : 0.276647E+02 0.152004E+00 + queue fft (serial) : 0.191494E+02 0.105216E+00 + queue fft (message passing): 0.739913E+01 0.406545E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:42:30 2011 <<< + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82036010 9.12200335 4.69481959 + 2 Si 14.0000 5.33126457 10.41234755 11.44246289 + 3 Si 14.0000 1.82416885 14.48900511 4.69724018 + 4 Si 14.0000 5.32745582 5.04534579 11.44004229 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.30222088 17.18411674 16.13631424 + 7 Mg 12.0000 2.84940379 2.35023417 0.00096824 + 8 O 8.0000 1.30558117 13.78540522 1.89774442 + 9 O 8.0000 5.84604349 5.74894568 14.23953806 + 10 O 8.0000 4.13635375 10.74296942 1.81705801 + 11 O 8.0000 3.01527092 8.79138148 14.32022447 + 12 O 8.0000 1.29931117 8.42062074 1.89774442 + 13 O 8.0000 5.85231350 11.11373017 14.23953806 + 14 O 8.0000 0.61874009 16.36863886 5.61738803 + 15 O 8.0000 6.53288458 3.16571205 10.51989445 + 16 O 8.0000 3.47233790 15.75299446 5.63836650 + 17 O 8.0000 3.67928677 3.78135645 10.49891598 + 18 O 8.0000 1.89027589 12.05338590 5.62222921 + 19 O 8.0000 5.26134878 7.48096501 10.51505326 + 20 H 1.0000 4.39298052 11.12463870 3.27586834 + 21 H 1.0000 2.75864415 8.40971220 12.86141413 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.700 -0.668 0.000 > + a2=< 0.000 16.103 0.000 > + a3=< 1.452 4.100 16.137 > + a= 5.739 b= 16.103 c= 16.713 + alpha= 75.801 beta= 86.692 gamma= 96.687 + omega= 1481.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.099 > + b2=< 0.046 0.390 -0.103 > + b3=< 0.000 0.000 0.389 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:42:30 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.700 -0.668 0.000 > + a2=< 0.000 16.103 0.000 > + a3=< 1.452 4.100 16.137 > + reciprocal: b1=< 1.102 0.000 -0.099 > + b2=< 0.046 0.390 -0.103 > + b3=< 0.000 0.000 0.389 > + lattice: a= 5.739 b= 16.103 c= 16.713 + alpha= 75.801 beta= 86.692 gamma= 96.687 + omega= 1481.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3399 waves 3399 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3399 waves 3399 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.98809382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:42:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072894982E+03 -0.41068E-09 0.20675E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:42:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072894982E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1487600426E+02 ( -0.30992E+00/electron) + hartree energy : 0.1263168475E+03 ( 0.26316E+01/electron) + exc-corr energy : -0.5112964655E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8105363102E+02 ( -0.38597E+01/ion) + + kinetic (planewave) : 0.1453312285E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3451557025E+03 ( -0.71907E+01/electron) + V_nl (planewave) : -0.1598594151E+01 ( -0.33304E-01/electron) + V_Coul (planewave) : 0.2526336950E+03 ( 0.52632E+01/electron) + V_xc. (planewave) : -0.6608663113E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1102359310E+01 + + orbital energies: + 0.2173343E+00 ( 5.914eV) + 0.1936249E+00 ( 5.269eV) + 0.1804513E+00 ( 4.910eV) + 0.1583983E+00 ( 4.310eV) + 0.1508630E+00 ( 4.105eV) + 0.1496819E+00 ( 4.073eV) + 0.1426951E+00 ( 3.883eV) + 0.1242588E+00 ( 3.381eV) + 0.1234826E+00 ( 3.360eV) + 0.1185965E+00 ( 3.227eV) + 0.8226727E-01 ( 2.239eV) + 0.7506980E-01 ( 2.043eV) + 0.6809832E-01 ( 1.853eV) + 0.5697121E-01 ( 1.550eV) + 0.4393228E-01 ( 1.195eV) + 0.3850914E-01 ( 1.048eV) + 0.2911426E-01 ( 0.792eV) + 0.2212784E-01 ( 0.602eV) + 0.1782711E-01 ( 0.485eV) + 0.1089316E-01 ( 0.296eV) + -0.2548969E-01 ( -0.694eV) + -0.3017084E-01 ( -0.821eV) + -0.5563824E-01 ( -1.514eV) + -0.6982500E-01 ( -1.900eV) + -0.7043179E-01 ( -1.917eV) + -0.7604912E-01 ( -2.069eV) + -0.8798664E-01 ( -2.394eV) + -0.1074607E+00 ( -2.924eV) + -0.1284063E+00 ( -3.494eV) + -0.1401232E+00 ( -3.813eV) + -0.1803203E+00 ( -4.907eV) + -0.1830052E+00 ( -4.980eV) + -0.1893867E+00 ( -5.154eV) + -0.1957028E+00 ( -5.325eV) + -0.3200726E+00 ( -8.710eV) + -0.3207319E+00 ( -8.728eV) + -0.4555099E+00 ( -12.395eV) + -0.4557635E+00 ( -12.402eV) + -0.4699222E+00 ( -12.787eV) + -0.4819394E+00 ( -13.114eV) + -0.5852014E+00 ( -15.924eV) + -0.5932459E+00 ( -16.143eV) + -0.5972935E+00 ( -16.253eV) + -0.5989294E+00 ( -16.298eV) + -0.6957358E+00 ( -18.932eV) + -0.6981299E+00 ( -18.997eV) + -0.8144817E+00 ( -22.163eV) + -0.8152456E+00 ( -22.184eV) + + Total PSPW energy : -0.2072894982E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.53903 -0.01781 0.01413 ) + ( 0.04461 -0.01288 -0.08463 ) + ( 0.03099 -0.09253 0.03536 ) + =================================================== + |S| = 0.55782E+00 + pressure = -.172E+00 au + = -.507E+02 Mbar + = -.507E+04 GPa + = -.500E+08 atm + + + dE/da = -0.54056 + dE/db = -0.01288 + dE/dc = 0.01461 + dE/dalpha = 1.49598 + dE/dbeta = -0.18391 + dE/dgamma = 0.15269 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.327704E+00 + main loop : 0.106912E+02 + epilogue : 0.622501E-01 + total : 0.110812E+02 + cputime/step: 0.267281E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.972164E-01 0.243041E-01 + dot products : 0.131787E+01 0.329468E+00 + geodesic : 0.100774E+00 0.251935E-01 + ffm_dgemm : 0.548713E-01 0.137178E-01 + fmf_dgemm : 0.875893E-01 0.218973E-01 + m_diagonalize : 0.251412E-02 0.628531E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283329E-01 0.708324E-02 + local pseudopotentials : 0.844598E-02 0.211149E-02 + non-local pseudopotentials : 0.178046E+01 0.445116E+00 + hartree potentials : 0.911713E-03 0.227928E-03 + ion-ion interaction : 0.119161E+01 0.297902E+00 + structure factors : 0.656285E-01 0.164071E-01 + phase factors : 0.708103E-04 0.177026E-04 + masking and packing : 0.820062E-01 0.205016E-01 + queue fft : 0.625230E+00 0.156308E+00 + queue fft (serial) : 0.421444E+00 0.105361E+00 + queue fft (message passing): 0.178014E+00 0.445034E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:42:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -207.28949819 -1.3D-01 1.49598 0.19366 0.03515 0.28389 2066.2 + + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:42:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99853573714320 48.00000000000000 1.4642628567997917E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.707 -0.665 0.000 > + a2=< 0.000 16.171 0.000 > + a3=< 1.495 4.707 15.918 > + reciprocal: b1=< 1.101 0.000 -0.103 > + b2=< 0.045 0.389 -0.119 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.746 b= 16.171 c= 16.667 + alpha= 73.595 beta= 86.766 gamma= 96.645 + omega= 1469.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3362 waves 3362 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3362 waves 3362 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00192610 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:42:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072912338E+03 -0.33787E-03 0.16194E-01 + 20 -0.2072922571E+03 -0.33992E-04 0.96420E-04 + 30 -0.2072923964E+03 -0.52156E-05 0.19192E-04 + 40 -0.2072924281E+03 -0.27631E-05 0.37375E-05 + 50 -0.2072924542E+03 -0.18789E-05 0.54836E-05 + 60 -0.2072924641E+03 -0.51129E-06 0.22170E-05 + 70 -0.2072924664E+03 -0.78891E-07 0.38791E-06 + 80 -0.2072924667E+03 -0.11180E-07 0.13821E-07 + 90 -0.2072924668E+03 -0.25283E-08 0.29434E-08 + 100 -0.2072924668E+03 -0.97236E-09 0.11780E-08 + 110 -0.2072924668E+03 -0.95319E-09 0.10521E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:44:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072924668E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1452760210E+02 ( -0.30266E+00/electron) + hartree energy : 0.1245395562E+03 ( 0.25946E+01/electron) + exc-corr energy : -0.5115487153E+02 ( -0.10657E+01/electron) + ion-ion energy : -0.8318756011E+02 ( -0.39613E+01/ion) + + kinetic (planewave) : 0.1453382276E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3412307800E+03 ( -0.71090E+01/electron) + V_nl (planewave) : -0.1597038919E+01 ( -0.33272E-01/electron) + V_Coul (planewave) : 0.2490791125E+03 ( 0.51891E+01/electron) + V_xc. (planewave) : -0.6611712317E+02 ( -0.13774E+01/electron) + Virial Coefficient : -0.1099957199E+01 + + orbital energies: + 0.2218876E+00 ( 6.038eV) + 0.1994431E+00 ( 5.427eV) + 0.1858323E+00 ( 5.057eV) + 0.1627375E+00 ( 4.428eV) + 0.1557221E+00 ( 4.237eV) + 0.1544718E+00 ( 4.203eV) + 0.1471076E+00 ( 4.003eV) + 0.1302023E+00 ( 3.543eV) + 0.1263731E+00 ( 3.439eV) + 0.1221207E+00 ( 3.323eV) + 0.8590671E-01 ( 2.338eV) + 0.7699817E-01 ( 2.095eV) + 0.7263455E-01 ( 1.977eV) + 0.6363427E-01 ( 1.732eV) + 0.4761745E-01 ( 1.296eV) + 0.4440042E-01 ( 1.208eV) + 0.3362327E-01 ( 0.915eV) + 0.2908302E-01 ( 0.791eV) + 0.2137280E-01 ( 0.582eV) + 0.1293977E-01 ( 0.352eV) + -0.2523264E-01 ( -0.687eV) + -0.3043478E-01 ( -0.828eV) + -0.5334984E-01 ( -1.452eV) + -0.6886006E-01 ( -1.874eV) + -0.7014149E-01 ( -1.909eV) + -0.7311219E-01 ( -1.989eV) + -0.8645993E-01 ( -2.353eV) + -0.1062978E+00 ( -2.893eV) + -0.1253424E+00 ( -3.411eV) + -0.1388899E+00 ( -3.779eV) + -0.1773625E+00 ( -4.826eV) + -0.1786014E+00 ( -4.860eV) + -0.1843723E+00 ( -5.017eV) + -0.1902972E+00 ( -5.178eV) + -0.3146711E+00 ( -8.563eV) + -0.3152100E+00 ( -8.577eV) + -0.4492044E+00 ( -12.224eV) + -0.4494260E+00 ( -12.230eV) + -0.4646981E+00 ( -12.645eV) + -0.4771388E+00 ( -12.984eV) + -0.5829003E+00 ( -15.862eV) + -0.5908416E+00 ( -16.078eV) + -0.5947349E+00 ( -16.184eV) + -0.5973763E+00 ( -16.256eV) + -0.6949317E+00 ( -18.910eV) + -0.6976162E+00 ( -18.983eV) + -0.8098422E+00 ( -22.037eV) + -0.8105634E+00 ( -22.057eV) + + Total PSPW energy : -0.2072924668E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601859E+01 + main loop : 0.982732E+02 + epilogue : 0.627618E-01 + total : 0.104355E+03 + cputime/step: 0.418184E+00 ( 235 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.764684E+00 0.325397E-02 + dot products : 0.252903E+02 0.107618E+00 + geodesic : 0.168428E+02 0.716714E-01 + ffm_dgemm : 0.420328E+01 0.178863E-01 + fmf_dgemm : 0.105663E+02 0.449628E-01 + m_diagonalize : 0.119367E+00 0.507945E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.166498E+01 0.708502E-02 + local pseudopotentials : 0.106716E-02 0.454111E-05 + non-local pseudopotentials : 0.264903E+02 0.112725E+00 + hartree potentials : 0.458159E-01 0.194961E-03 + ion-ion interaction : 0.317136E+01 0.134951E-01 + structure factors : 0.574556E+00 0.244492E-02 + phase factors : 0.679493E-04 0.289146E-06 + masking and packing : 0.261942E+01 0.111465E-01 + queue fft : 0.369032E+02 0.157035E+00 + queue fft (serial) : 0.251913E+02 0.107197E+00 + queue fft (message passing): 0.102648E+02 0.436799E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:44:26 2011 <<< + Line search: + step= 1.00 grad=-6.3D-02 hess= 6.0D-02 energy= -207.292467 mode=downhill + new step= 0.52 predicted energy= -207.306065 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:44:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975538879998 48.00000000000001 2.4461120002428061E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.475 4.420 16.025 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.139 c= 16.689 + alpha= 74.643 beta= 86.731 gamma= 96.665 + omega= 1475.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99517969 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:44:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072953111E+03 -0.81606E-04 0.39275E-02 + 20 -0.2072955582E+03 -0.83401E-05 0.24446E-04 + 30 -0.2072955923E+03 -0.12236E-05 0.50947E-05 + 40 -0.2072955995E+03 -0.61728E-06 0.88785E-06 + 50 -0.2072956052E+03 -0.41634E-06 0.12626E-05 + 60 -0.2072956074E+03 -0.10531E-06 0.48569E-06 + 70 -0.2072956078E+03 -0.17569E-07 0.77703E-07 + 80 -0.2072956079E+03 -0.37596E-08 0.37855E-08 + 90 -0.2072956079E+03 -0.14738E-08 0.16460E-08 + 100 -0.2072956079E+03 -0.95325E-09 0.18269E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:46:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072956079E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469194967E+02 ( -0.30608E+00/electron) + hartree energy : 0.1253866185E+03 ( 0.26122E+01/electron) + exc-corr energy : -0.5114318295E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8217694610E+02 ( -0.39132E+01/ion) + + kinetic (planewave) : 0.1453431726E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3430994969E+03 ( -0.71479E+01/electron) + V_nl (planewave) : -0.1605773148E+01 ( -0.33454E-01/electron) + V_Coul (planewave) : 0.2507732370E+03 ( 0.52244E+01/electron) + V_xc. (planewave) : -0.6610308925E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101084553E+01 + + orbital energies: + 0.2194403E+00 ( 5.971eV) + 0.1966681E+00 ( 5.352eV) + 0.1832390E+00 ( 4.986eV) + 0.1605251E+00 ( 4.368eV) + 0.1532972E+00 ( 4.171eV) + 0.1521570E+00 ( 4.140eV) + 0.1445494E+00 ( 3.933eV) + 0.1271752E+00 ( 3.461eV) + 0.1249496E+00 ( 3.400eV) + 0.1204926E+00 ( 3.279eV) + 0.8393729E-01 ( 2.284eV) + 0.7599789E-01 ( 2.068eV) + 0.7050623E-01 ( 1.919eV) + 0.6042153E-01 ( 1.644eV) + 0.4571204E-01 ( 1.244eV) + 0.4181198E-01 ( 1.138eV) + 0.3159173E-01 ( 0.860eV) + 0.2563313E-01 ( 0.698eV) + 0.1959575E-01 ( 0.533eV) + 0.1198435E-01 ( 0.326eV) + -0.2504461E-01 ( -0.682eV) + -0.3008995E-01 ( -0.819eV) + -0.5461329E-01 ( -1.486eV) + -0.6914495E-01 ( -1.882eV) + -0.7073631E-01 ( -1.925eV) + -0.7413278E-01 ( -2.017eV) + -0.8702249E-01 ( -2.368eV) + -0.1066840E+00 ( -2.903eV) + -0.1268341E+00 ( -3.451eV) + -0.1394372E+00 ( -3.794eV) + -0.1785502E+00 ( -4.859eV) + -0.1805602E+00 ( -4.913eV) + -0.1867248E+00 ( -5.081eV) + -0.1928435E+00 ( -5.248eV) + -0.3170847E+00 ( -8.628eV) + -0.3176639E+00 ( -8.644eV) + -0.4520958E+00 ( -12.302eV) + -0.4523138E+00 ( -12.308eV) + -0.4672399E+00 ( -12.714eV) + -0.4794873E+00 ( -13.048eV) + -0.5842673E+00 ( -15.899eV) + -0.5925632E+00 ( -16.125eV) + -0.5956135E+00 ( -16.208eV) + -0.5974505E+00 ( -16.258eV) + -0.6951416E+00 ( -18.916eV) + -0.6976871E+00 ( -18.985eV) + -0.8119447E+00 ( -22.094eV) + -0.8126886E+00 ( -22.115eV) + + Total PSPW energy : -0.2072956079E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.607931E+01 + main loop : 0.895202E+02 + epilogue : 0.629370E-01 + total : 0.956625E+02 + cputime/step: 0.406910E+00 ( 220 evalulations, 94 linesearches) + + +Time spent doing total step + FFTs : 0.711042E+00 0.323201E-02 + dot products : 0.225458E+02 0.102481E+00 + geodesic : 0.143014E+02 0.650066E-01 + ffm_dgemm : 0.377751E+01 0.171705E-01 + fmf_dgemm : 0.991708E+01 0.450776E-01 + m_diagonalize : 0.109773E+00 0.498968E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.155819E+01 0.708268E-02 + local pseudopotentials : 0.107193E-02 0.487241E-05 + non-local pseudopotentials : 0.247743E+02 0.112610E+00 + hartree potentials : 0.449152E-01 0.204160E-03 + ion-ion interaction : 0.288127E+01 0.130967E-01 + structure factors : 0.530942E+00 0.241337E-02 + phase factors : 0.641346E-04 0.291521E-06 + masking and packing : 0.235885E+01 0.107220E-01 + queue fft : 0.335982E+02 0.152719E+00 + queue fft (serial) : 0.232291E+02 0.105587E+00 + queue fft (message passing): 0.904351E+01 0.411068E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:46:02 2011 <<< + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82795307 9.23354838 4.66223836 + 2 Si 14.0000 5.35036379 10.65842749 11.36305418 + 3 Si 14.0000 1.83176763 14.61253984 4.66464215 + 4 Si 14.0000 5.34654923 5.27943602 11.36065039 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32702219 17.53485254 16.02433103 + 7 Mg 12.0000 2.85129467 2.35712333 0.00096152 + 8 O 8.0000 1.30902824 13.85328949 1.88457440 + 9 O 8.0000 5.86928862 6.03868638 14.14071814 + 10 O 8.0000 4.14156827 10.80416518 1.80444794 + 11 O 8.0000 3.03674859 9.08781068 14.22084460 + 12 O 8.0000 1.30275408 8.47656532 1.88457440 + 13 O 8.0000 5.87556278 11.41541055 14.14071814 + 14 O 8.0000 0.62679107 16.51333978 5.57840433 + 15 O 8.0000 6.55152579 3.37863609 10.44688821 + 16 O 8.0000 3.48230976 15.89837265 5.59923721 + 17 O 8.0000 3.69600710 3.99360322 10.42605533 + 18 O 8.0000 1.89917667 12.18931139 5.58321192 + 19 O 8.0000 5.27914020 7.70266448 10.44208062 + 20 H 1.0000 4.40034948 11.21485937 3.25313439 + 21 H 1.0000 2.77796738 8.67711649 12.77215816 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.475 4.420 16.025 > + a= 5.743 b= 16.139 c= 16.689 + alpha= 74.643 beta= 86.731 gamma= 96.665 + omega= 1475.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:46:02 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.475 4.420 16.025 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.139 c= 16.689 + alpha= 74.643 beta= 86.731 gamma= 96.665 + omega= 1475.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99517969 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:46:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072956079E+03 -0.44803E-09 0.20908E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:46:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072956079E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469194995E+02 ( -0.30608E+00/electron) + hartree energy : 0.1253866182E+03 ( 0.26122E+01/electron) + exc-corr energy : -0.5114318294E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8217694610E+02 ( -0.39132E+01/ion) + + kinetic (planewave) : 0.1453431730E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3430994968E+03 ( -0.71479E+01/electron) + V_nl (planewave) : -0.1605773270E+01 ( -0.33454E-01/electron) + V_Coul (planewave) : 0.2507732364E+03 ( 0.52244E+01/electron) + V_xc. (planewave) : -0.6610308924E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101084555E+01 + + orbital energies: + 0.2194403E+00 ( 5.971eV) + 0.1966681E+00 ( 5.352eV) + 0.1832390E+00 ( 4.986eV) + 0.1605251E+00 ( 4.368eV) + 0.1532972E+00 ( 4.171eV) + 0.1521570E+00 ( 4.140eV) + 0.1445494E+00 ( 3.933eV) + 0.1271752E+00 ( 3.461eV) + 0.1249496E+00 ( 3.400eV) + 0.1204926E+00 ( 3.279eV) + 0.8393728E-01 ( 2.284eV) + 0.7599788E-01 ( 2.068eV) + 0.7050622E-01 ( 1.919eV) + 0.6042152E-01 ( 1.644eV) + 0.4571204E-01 ( 1.244eV) + 0.4181197E-01 ( 1.138eV) + 0.3159172E-01 ( 0.860eV) + 0.2563312E-01 ( 0.698eV) + 0.1959574E-01 ( 0.533eV) + 0.1198434E-01 ( 0.326eV) + -0.2504461E-01 ( -0.682eV) + -0.3008996E-01 ( -0.819eV) + -0.5461330E-01 ( -1.486eV) + -0.6914496E-01 ( -1.882eV) + -0.7073632E-01 ( -1.925eV) + -0.7413279E-01 ( -2.017eV) + -0.8702249E-01 ( -2.368eV) + -0.1066840E+00 ( -2.903eV) + -0.1268341E+00 ( -3.451eV) + -0.1394372E+00 ( -3.794eV) + -0.1785502E+00 ( -4.859eV) + -0.1805602E+00 ( -4.913eV) + -0.1867249E+00 ( -5.081eV) + -0.1928435E+00 ( -5.248eV) + -0.3170846E+00 ( -8.628eV) + -0.3176639E+00 ( -8.644eV) + -0.4520958E+00 ( -12.302eV) + -0.4523138E+00 ( -12.308eV) + -0.4672399E+00 ( -12.714eV) + -0.4794873E+00 ( -13.048eV) + -0.5842674E+00 ( -15.899eV) + -0.5925632E+00 ( -16.125eV) + -0.5956135E+00 ( -16.208eV) + -0.5974505E+00 ( -16.258eV) + -0.6951416E+00 ( -18.916eV) + -0.6976871E+00 ( -18.985eV) + -0.8119447E+00 ( -22.094eV) + -0.8126886E+00 ( -22.115eV) + + Total PSPW energy : -0.2072956079E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52829 -0.01566 0.01272 ) + ( 0.04799 -0.01532 -0.08010 ) + ( 0.02620 -0.08857 0.03692 ) + =================================================== + |S| = 0.54621E+00 + pressure = -.169E+00 au + = -.497E+02 Mbar + = -.497E+04 GPa + = -.490E+08 atm + + + dE/da = -0.53029 + dE/db = -0.01532 + dE/dc = 0.01536 + dE/dalpha = 1.43538 + dE/dbeta = -0.15643 + dE/dgamma = 0.12120 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.334017E+00 + main loop : 0.106730E+02 + epilogue : 0.630140E-01 + total : 0.110701E+02 + cputime/step: 0.266826E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.967073E-01 0.241768E-01 + dot products : 0.134703E+01 0.336757E+00 + geodesic : 0.984609E-01 0.246152E-01 + ffm_dgemm : 0.514059E-01 0.128515E-01 + fmf_dgemm : 0.849118E-01 0.212280E-01 + m_diagonalize : 0.249767E-02 0.624418E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.283263E-01 0.708157E-02 + local pseudopotentials : 0.821471E-02 0.205368E-02 + non-local pseudopotentials : 0.180323E+01 0.450807E+00 + hartree potentials : 0.856638E-03 0.214159E-03 + ion-ion interaction : 0.119155E+01 0.297887E+00 + structure factors : 0.668819E-01 0.167205E-01 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.795550E-01 0.198888E-01 + queue fft : 0.604036E+00 0.151009E+00 + queue fft (serial) : 0.418471E+00 0.104618E+00 + queue fft (message passing): 0.162316E+00 0.405790E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:46:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -207.29560794 -6.1D-03 1.43538 0.18577 0.00576 0.03583 2277.3 + + + Restricting overall step due to large component. alpha= 0.22 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:46:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99768091431748 48.00000000000001 2.3190856825152650E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.706 -0.666 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.550 5.113 15.797 > + reciprocal: b1=< 1.101 0.000 -0.108 > + b2=< 0.045 0.389 -0.130 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.744 b= 16.157 c= 16.676 + alpha= 72.143 beta= 86.746 gamma= 96.657 + omega= 1456.3 + + density cutoff= 21.000 fft= 14x 32x 36( 3314 waves 3314 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3314 waves 3314 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01099326 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:46:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072285500E+03 -0.45478E-03 0.22117E-01 + 20 -0.2072299965E+03 -0.53716E-04 0.15338E-03 + 30 -0.2072302346E+03 -0.10854E-04 0.33741E-04 + 40 -0.2072303236E+03 -0.90608E-05 0.14857E-04 + 50 -0.2072303997E+03 -0.50408E-05 0.20767E-04 + 60 -0.2072304266E+03 -0.14276E-05 0.58007E-05 + 70 -0.2072304336E+03 -0.30875E-06 0.73751E-06 + 80 -0.2072304353E+03 -0.10649E-06 0.91857E-07 + 90 -0.2072304359E+03 -0.44422E-07 0.62270E-07 + 100 -0.2072304361E+03 -0.89376E-08 0.19866E-07 + 110 -0.2072304362E+03 -0.14570E-08 0.25264E-08 + 120 -0.2072304362E+03 -0.98954E-09 0.11111E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:47:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072304362E+03 ( -0.98681E+01/ion) + total orbital energy: -0.1422042650E+02 ( -0.29626E+00/electron) + hartree energy : 0.1233843750E+03 ( 0.25705E+01/electron) + exc-corr energy : -0.5117809530E+02 ( -0.10662E+01/electron) + ion-ion energy : -0.8459255493E+02 ( -0.40282E+01/ion) + + kinetic (planewave) : 0.1452977906E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3386445167E+03 ( -0.70551E+01/electron) + V_nl (planewave) : -0.1497434767E+01 ( -0.31197E-01/electron) + V_Coul (planewave) : 0.2467687500E+03 ( 0.51410E+01/electron) + V_xc. (planewave) : -0.6614501557E+02 ( -0.13780E+01/electron) + Virial Coefficient : -0.1097870907E+01 + + orbital energies: + 0.2262368E+00 ( 6.156eV) + 0.2041941E+00 ( 5.556eV) + 0.1912846E+00 ( 5.205eV) + 0.1677667E+00 ( 4.565eV) + 0.1601801E+00 ( 4.359eV) + 0.1591667E+00 ( 4.331eV) + 0.1531638E+00 ( 4.168eV) + 0.1364742E+00 ( 3.714eV) + 0.1306049E+00 ( 3.554eV) + 0.1265002E+00 ( 3.442eV) + 0.8932579E-01 ( 2.431eV) + 0.7838319E-01 ( 2.133eV) + 0.7593860E-01 ( 2.066eV) + 0.6942166E-01 ( 1.889eV) + 0.5122688E-01 ( 1.394eV) + 0.4805695E-01 ( 1.308eV) + 0.3732313E-01 ( 1.016eV) + 0.3339937E-01 ( 0.909eV) + 0.2499440E-01 ( 0.680eV) + 0.1539001E-01 ( 0.419eV) + -0.2495607E-01 ( -0.679eV) + -0.3021018E-01 ( -0.822eV) + -0.5040213E-01 ( -1.372eV) + -0.6598718E-01 ( -1.796eV) + -0.6781696E-01 ( -1.845eV) + -0.7361917E-01 ( -2.003eV) + -0.8366811E-01 ( -2.277eV) + -0.1041157E+00 ( -2.833eV) + -0.1230706E+00 ( -3.349eV) + -0.1379221E+00 ( -3.753eV) + -0.1742559E+00 ( -4.742eV) + -0.1765788E+00 ( -4.805eV) + -0.1815794E+00 ( -4.941eV) + -0.1851075E+00 ( -5.037eV) + -0.3112834E+00 ( -8.471eV) + -0.3116803E+00 ( -8.481eV) + -0.4435793E+00 ( -12.071eV) + -0.4438198E+00 ( -12.077eV) + -0.4590297E+00 ( -12.491eV) + -0.4716641E+00 ( -12.835eV) + -0.5800887E+00 ( -15.785eV) + -0.5883793E+00 ( -16.011eV) + -0.5950352E+00 ( -16.192eV) + -0.5981627E+00 ( -16.277eV) + -0.6952493E+00 ( -18.919eV) + -0.6981711E+00 ( -18.998eV) + -0.8065541E+00 ( -21.948eV) + -0.8072587E+00 ( -21.967eV) + + Total PSPW energy : -0.2072304362E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.541584E+01 + main loop : 0.992100E+02 + epilogue : 0.580699E-01 + total : 0.104684E+03 + cputime/step: 0.384535E+00 ( 258 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.757457E+00 0.293588E-02 + dot products : 0.268866E+02 0.104212E+00 + geodesic : 0.194559E+02 0.754105E-01 + ffm_dgemm : 0.421755E+01 0.163471E-01 + fmf_dgemm : 0.113917E+02 0.441539E-01 + m_diagonalize : 0.131026E+00 0.507853E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.162096E+01 0.628278E-02 + local pseudopotentials : 0.108290E-02 0.419728E-05 + non-local pseudopotentials : 0.274060E+02 0.106225E+00 + hartree potentials : 0.507910E-01 0.196864E-03 + ion-ion interaction : 0.345396E+01 0.133874E-01 + structure factors : 0.620129E+00 0.240360E-02 + phase factors : 0.700951E-04 0.271686E-06 + masking and packing : 0.236785E+01 0.917772E-02 + queue fft : 0.343461E+02 0.133124E+00 + queue fft (serial) : 0.239198E+02 0.927124E-01 + queue fft (message passing): 0.900859E+01 0.349170E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:47:57 2011 <<< + Line search: + step= 0.22 grad=-3.0D-01 hess= 2.8D+00 energy= -207.230436 mode=bracket + new step= 0.05 predicted energy= -207.303554 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:47:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99960724926640 48.00000000000001 3.9275073359590351E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.143 0.000 > + a3=< 1.493 4.593 15.972 > + reciprocal: b1=< 1.101 0.000 -0.103 > + b2=< 0.045 0.389 -0.116 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.143 c= 16.686 + alpha= 74.024 beta= 86.735 gamma= 96.663 + omega= 1470.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3363 waves 3363 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3363 waves 3363 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99893228 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:48:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072785102E+03 -0.27377E-03 0.13647E-01 + 20 -0.2072793672E+03 -0.33394E-04 0.88643E-04 + 30 -0.2072795289E+03 -0.83307E-05 0.26206E-04 + 40 -0.2072796106E+03 -0.90459E-05 0.18013E-04 + - 10 steepest descent iterations performed + 50 -0.2072796502E+03 -0.25184E-05 0.26485E-05 + 60 -0.2072796733E+03 -0.21274E-05 0.60947E-05 + 70 -0.2072796890E+03 -0.11101E-05 0.37638E-05 + 80 -0.2072796949E+03 -0.16110E-06 0.12672E-05 + 90 -0.2072796954E+03 -0.23209E-07 0.40685E-07 + 100 -0.2072796955E+03 -0.31770E-08 0.64122E-08 + 110 -0.2072796955E+03 -0.84150E-09 0.23624E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:49:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072796955E+03 ( -0.98705E+01/ion) + total orbital energy: -0.1458402120E+02 ( -0.30383E+00/electron) + hartree energy : 0.1248775377E+03 ( 0.26016E+01/electron) + exc-corr energy : -0.5115100451E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8277956070E+02 ( -0.39419E+01/ion) + + kinetic (planewave) : 0.1453231921E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3419707148E+03 ( -0.71244E+01/electron) + V_nl (planewave) : -0.1579145244E+01 ( -0.32899E-01/electron) + V_Coul (planewave) : 0.2497550753E+03 ( 0.52032E+01/electron) + V_xc. (planewave) : -0.6611242857E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1100355772E+01 + + orbital energies: + 0.2211862E+00 ( 6.019eV) + 0.1985364E+00 ( 5.402eV) + 0.1850666E+00 ( 5.036eV) + 0.1622772E+00 ( 4.416eV) + 0.1554443E+00 ( 4.230eV) + 0.1540024E+00 ( 4.191eV) + 0.1464488E+00 ( 3.985eV) + 0.1291998E+00 ( 3.516eV) + 0.1262661E+00 ( 3.436eV) + 0.1218886E+00 ( 3.317eV) + 0.8503182E-01 ( 2.314eV) + 0.7667908E-01 ( 2.087eV) + 0.7197302E-01 ( 1.959eV) + 0.6257330E-01 ( 1.703eV) + 0.4696026E-01 ( 1.278eV) + 0.4335378E-01 ( 1.180eV) + 0.3293935E-01 ( 0.896eV) + 0.2789290E-01 ( 0.759eV) + 0.2081333E-01 ( 0.566eV) + 0.1254864E-01 ( 0.341eV) + -0.2519202E-01 ( -0.686eV) + -0.3007124E-01 ( -0.818eV) + -0.5381570E-01 ( -1.464eV) + -0.6905085E-01 ( -1.879eV) + -0.7052524E-01 ( -1.919eV) + -0.7316306E-01 ( -1.991eV) + -0.8645204E-01 ( -2.352eV) + -0.1060984E+00 ( -2.887eV) + -0.1259271E+00 ( -3.427eV) + -0.1389592E+00 ( -3.781eV) + -0.1778909E+00 ( -4.841eV) + -0.1795860E+00 ( -4.887eV) + -0.1855961E+00 ( -5.050eV) + -0.1915030E+00 ( -5.211eV) + -0.3159372E+00 ( -8.597eV) + -0.3164130E+00 ( -8.610eV) + -0.4501969E+00 ( -12.251eV) + -0.4504208E+00 ( -12.257eV) + -0.4655101E+00 ( -12.667eV) + -0.4778460E+00 ( -13.003eV) + -0.5834199E+00 ( -15.876eV) + -0.5917043E+00 ( -16.101eV) + -0.5952483E+00 ( -16.198eV) + -0.5973845E+00 ( -16.256eV) + -0.6951111E+00 ( -18.915eV) + -0.6977309E+00 ( -18.986eV) + -0.8108065E+00 ( -22.063eV) + -0.8115318E+00 ( -22.083eV) + + Total PSPW energy : -0.2072796955E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.607685E+01 + main loop : 0.981485E+02 + epilogue : 0.598462E-01 + total : 0.104285E+03 + cputime/step: 0.402248E+00 ( 244 evalulations, 105 linesearches) + + +Time spent doing total step + FFTs : 0.786938E+00 0.322515E-02 + dot products : 0.249222E+02 0.102140E+00 + geodesic : 0.159676E+02 0.654411E-01 + ffm_dgemm : 0.455144E+01 0.186534E-01 + fmf_dgemm : 0.109585E+02 0.449121E-01 + m_diagonalize : 0.122911E+00 0.503734E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172409E+01 0.706594E-02 + local pseudopotentials : 0.112605E-02 0.461496E-05 + non-local pseudopotentials : 0.269160E+02 0.110312E+00 + hartree potentials : 0.458238E-01 0.187803E-03 + ion-ion interaction : 0.316646E+01 0.129773E-01 + structure factors : 0.586452E+00 0.240349E-02 + phase factors : 0.791550E-04 0.324406E-06 + masking and packing : 0.253852E+01 0.104038E-01 + queue fft : 0.367997E+02 0.150819E+00 + queue fft (serial) : 0.255447E+02 0.104691E+00 + queue fft (message passing): 0.975095E+01 0.399629E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:49:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:49:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992746411808 48.00000000000000 7.2535881919577605E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.140 0.000 > + a3=< 1.479 4.463 16.012 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.113 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.140 c= 16.688 + alpha= 74.488 beta= 86.732 gamma= 96.664 + omega= 1474.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99610707 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:49:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072925545E+03 -0.17777E-04 0.83147E-03 + 20 -0.2072926122E+03 -0.21705E-05 0.74424E-05 + 30 -0.2072926211E+03 -0.31298E-06 0.14264E-05 + 40 -0.2072926230E+03 -0.16948E-06 0.20288E-06 + 50 -0.2072926246E+03 -0.10966E-06 0.32463E-06 + 60 -0.2072926251E+03 -0.28187E-07 0.13728E-06 + 70 -0.2072926253E+03 -0.41707E-08 0.16416E-07 + 80 -0.2072926253E+03 -0.98515E-09 0.68385E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072926253E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1466929291E+02 ( -0.30561E+00/electron) + hartree energy : 0.1252557144E+03 ( 0.26095E+01/electron) + exc-corr energy : -0.5114492083E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8232782828E+02 ( -0.39204E+01/ion) + + kinetic (planewave) : 0.1453409135E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3428139535E+03 ( -0.71420E+01/electron) + V_nl (planewave) : -0.1602550499E+01 ( -0.33386E-01/electron) + V_Coul (planewave) : 0.2505114287E+03 ( 0.52190E+01/electron) + V_xc. (planewave) : -0.6610513110E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100930237E+01 + + orbital energies: + 0.2200377E+00 ( 5.988eV) + 0.1970011E+00 ( 5.361eV) + 0.1836162E+00 ( 4.996eV) + 0.1609609E+00 ( 4.380eV) + 0.1537314E+00 ( 4.183eV) + 0.1526209E+00 ( 4.153eV) + 0.1447354E+00 ( 3.938eV) + 0.1275041E+00 ( 3.470eV) + 0.1254222E+00 ( 3.413eV) + 0.1209748E+00 ( 3.292eV) + 0.8411875E-01 ( 2.289eV) + 0.7600677E-01 ( 2.068eV) + 0.7069869E-01 ( 1.924eV) + 0.6084833E-01 ( 1.656eV) + 0.4601631E-01 ( 1.252eV) + 0.4216504E-01 ( 1.147eV) + 0.3184824E-01 ( 0.867eV) + 0.2603120E-01 ( 0.708eV) + 0.1977071E-01 ( 0.538eV) + 0.1193423E-01 ( 0.325eV) + -0.2502858E-01 ( -0.681eV) + -0.3008609E-01 ( -0.819eV) + -0.5443128E-01 ( -1.481eV) + -0.6925217E-01 ( -1.884eV) + -0.7085235E-01 ( -1.928eV) + -0.7381817E-01 ( -2.009eV) + -0.8684858E-01 ( -2.363eV) + -0.1065624E+00 ( -2.900eV) + -0.1265966E+00 ( -3.445eV) + -0.1393174E+00 ( -3.791eV) + -0.1783988E+00 ( -4.855eV) + -0.1803795E+00 ( -4.908eV) + -0.1864887E+00 ( -5.075eV) + -0.1925557E+00 ( -5.240eV) + -0.3166880E+00 ( -8.618eV) + -0.3172678E+00 ( -8.633eV) + -0.4515805E+00 ( -12.288eV) + -0.4517949E+00 ( -12.294eV) + -0.4669798E+00 ( -12.707eV) + -0.4792545E+00 ( -13.041eV) + -0.5840771E+00 ( -15.894eV) + -0.5923750E+00 ( -16.119eV) + -0.5955704E+00 ( -16.206eV) + -0.5974816E+00 ( -16.258eV) + -0.6952352E+00 ( -18.918eV) + -0.6977941E+00 ( -18.988eV) + -0.8116173E+00 ( -22.085eV) + -0.8123565E+00 ( -22.106eV) + + Total PSPW energy : -0.2072926253E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599589E+01 + main loop : 0.723283E+02 + epilogue : 0.608749E-01 + total : 0.783850E+02 + cputime/step: 0.399604E+00 ( 181 evalulations, 79 linesearches) + + +Time spent doing total step + FFTs : 0.583648E+00 0.322457E-02 + dot products : 0.178345E+02 0.985334E-01 + geodesic : 0.115164E+02 0.636267E-01 + ffm_dgemm : 0.305364E+01 0.168710E-01 + fmf_dgemm : 0.837026E+01 0.462445E-01 + m_diagonalize : 0.915403E-01 0.505748E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127693E+01 0.705489E-02 + local pseudopotentials : 0.111699E-02 0.617122E-05 + non-local pseudopotentials : 0.202936E+02 0.112119E+00 + hartree potentials : 0.367894E-01 0.203256E-03 + ion-ion interaction : 0.229678E+01 0.126894E-01 + structure factors : 0.421329E+00 0.232779E-02 + phase factors : 0.650883E-04 0.359604E-06 + masking and packing : 0.188284E+01 0.104024E-01 + queue fft : 0.272589E+02 0.150602E+00 + queue fft (serial) : 0.188855E+02 0.104340E+00 + queue fft (message passing): 0.726922E+01 0.401614E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992345117136 47.99999999999999 7.6548828644718014E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.470 4.376 16.038 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.798 beta= 86.730 gamma= 96.665 + omega= 1476.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99425958 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072982294E+03 -0.80036E-05 0.35285E-03 + 20 -0.2072982525E+03 -0.73276E-06 0.23571E-05 + 30 -0.2072982555E+03 -0.94734E-07 0.45647E-06 + 40 -0.2072982559E+03 -0.18162E-07 0.38657E-07 + 50 -0.2072982560E+03 -0.12367E-07 0.18054E-07 + 60 -0.2072982561E+03 -0.45326E-08 0.16215E-07 + 70 -0.2072982561E+03 -0.10373E-08 0.55359E-08 + 80 -0.2072982561E+03 -0.83972E-09 0.12953E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:52:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072982561E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1471924771E+02 ( -0.30665E+00/electron) + hartree energy : 0.1255124950E+03 ( 0.26148E+01/electron) + exc-corr energy : -0.5114088115E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8202591165E+02 ( -0.39060E+01/ion) + + kinetic (planewave) : 0.1453432655E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3433782700E+03 ( -0.71537E+01/electron) + V_nl (planewave) : -0.1608953687E+01 ( -0.33520E-01/electron) + V_Coul (planewave) : 0.2510249900E+03 ( 0.52297E+01/electron) + V_xc. (planewave) : -0.6610027940E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101272306E+01 + + orbital energies: + 0.2190390E+00 ( 5.960eV) + 0.1960398E+00 ( 5.335eV) + 0.1826257E+00 ( 4.970eV) + 0.1600271E+00 ( 4.355eV) + 0.1526648E+00 ( 4.154eV) + 0.1514134E+00 ( 4.120eV) + 0.1442918E+00 ( 3.926eV) + 0.1267259E+00 ( 3.448eV) + 0.1250360E+00 ( 3.402eV) + 0.1203850E+00 ( 3.276eV) + 0.8368589E-01 ( 2.277eV) + 0.7581054E-01 ( 2.063eV) + 0.7024354E-01 ( 1.911eV) + 0.5969512E-01 ( 1.624eV) + 0.4546077E-01 ( 1.237eV) + 0.4128181E-01 ( 1.123eV) + 0.3121264E-01 ( 0.849eV) + 0.2505821E-01 ( 0.682eV) + 0.1941585E-01 ( 0.528eV) + 0.1185791E-01 ( 0.323eV) + -0.2511745E-01 ( -0.683eV) + -0.3011297E-01 ( -0.819eV) + -0.5474009E-01 ( -1.490eV) + -0.6933249E-01 ( -1.887eV) + -0.7094035E-01 ( -1.930eV) + -0.7432896E-01 ( -2.023eV) + -0.8711192E-01 ( -2.370eV) + -0.1067591E+00 ( -2.905eV) + -0.1272061E+00 ( -3.461eV) + -0.1395218E+00 ( -3.797eV) + -0.1787967E+00 ( -4.865eV) + -0.1809293E+00 ( -4.923eV) + -0.1870357E+00 ( -5.090eV) + -0.1930697E+00 ( -5.254eV) + -0.3173049E+00 ( -8.634eV) + -0.3178097E+00 ( -8.648eV) + -0.4524109E+00 ( -12.311eV) + -0.4526456E+00 ( -12.317eV) + -0.4677687E+00 ( -12.729eV) + -0.4799918E+00 ( -13.061eV) + -0.5845771E+00 ( -15.907eV) + -0.5928315E+00 ( -16.132eV) + -0.5957041E+00 ( -16.210eV) + -0.5975168E+00 ( -16.259eV) + -0.6952704E+00 ( -18.919eV) + -0.6977965E+00 ( -18.988eV) + -0.8121072E+00 ( -22.099eV) + -0.8128567E+00 ( -22.119eV) + + Total PSPW energy : -0.2072982561E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597927E+01 + main loop : 0.661843E+02 + epilogue : 0.612180E-01 + total : 0.722248E+02 + cputime/step: 0.396313E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.539376E+00 0.322980E-02 + dot products : 0.162474E+02 0.972897E-01 + geodesic : 0.100897E+02 0.604175E-01 + ffm_dgemm : 0.280391E+01 0.167899E-01 + fmf_dgemm : 0.748112E+01 0.447971E-01 + m_diagonalize : 0.832109E-01 0.498269E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117719E+01 0.704902E-02 + local pseudopotentials : 0.108600E-02 0.650297E-05 + non-local pseudopotentials : 0.185640E+02 0.111161E+00 + hartree potentials : 0.327051E-01 0.195839E-03 + ion-ion interaction : 0.229681E+01 0.137533E-01 + structure factors : 0.416688E+00 0.249514E-02 + phase factors : 0.720024E-04 0.431152E-06 + masking and packing : 0.174638E+01 0.104574E-01 + queue fft : 0.250957E+02 0.150274E+00 + queue fft (serial) : 0.174145E+02 0.104278E+00 + queue fft (message passing): 0.664659E+01 0.398000E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:52:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:52:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991719260736 48.00000000000001 8.2807392644212996E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.135 0.000 > + a3=< 1.460 4.290 16.064 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.046 0.389 -0.108 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.135 c= 16.691 + alpha= 75.108 beta= 86.728 gamma= 96.666 + omega= 1478.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99244134 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:52:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072962488E+03 -0.72343E-05 0.33910E-03 + 20 -0.2072962694E+03 -0.62118E-06 0.15394E-05 + 30 -0.2072962722E+03 -0.12479E-06 0.30325E-06 + 40 -0.2072962731E+03 -0.80268E-07 0.12810E-06 + 50 -0.2072962737E+03 -0.41193E-07 0.15195E-06 + 60 -0.2072962739E+03 -0.69947E-08 0.27029E-07 + 70 -0.2072962739E+03 -0.14658E-08 0.43749E-08 + 80 -0.2072962739E+03 -0.87772E-09 0.30597E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072962739E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1477546809E+02 ( -0.30782E+00/electron) + hartree energy : 0.1257553019E+03 ( 0.26199E+01/electron) + exc-corr energy : -0.5113470224E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8172338607E+02 ( -0.38916E+01/ion) + + kinetic (planewave) : 0.1453250624E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3439132465E+03 ( -0.71649E+01/electron) + V_nl (planewave) : -0.1605303501E+01 ( -0.33444E-01/electron) + V_Coul (planewave) : 0.2515106039E+03 ( 0.52398E+01/electron) + V_xc. (planewave) : -0.6609258438E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101671851E+01 + + orbital energies: + 0.2183361E+00 ( 5.941eV) + 0.1951517E+00 ( 5.310eV) + 0.1818285E+00 ( 4.948eV) + 0.1593202E+00 ( 4.335eV) + 0.1519238E+00 ( 4.134eV) + 0.1508193E+00 ( 4.104eV) + 0.1438476E+00 ( 3.914eV) + 0.1259991E+00 ( 3.429eV) + 0.1242327E+00 ( 3.381eV) + 0.1195476E+00 ( 3.253eV) + 0.8325551E-01 ( 2.266eV) + 0.7548068E-01 ( 2.054eV) + 0.6960432E-01 ( 1.894eV) + 0.5869306E-01 ( 1.597eV) + 0.4483767E-01 ( 1.220eV) + 0.4047858E-01 ( 1.101eV) + 0.3047057E-01 ( 0.829eV) + 0.2414505E-01 ( 0.657eV) + 0.1896703E-01 ( 0.516eV) + 0.1154447E-01 ( 0.314eV) + -0.2525656E-01 ( -0.687eV) + -0.3016887E-01 ( -0.821eV) + -0.5526346E-01 ( -1.504eV) + -0.6957206E-01 ( -1.893eV) + -0.7092040E-01 ( -1.930eV) + -0.7486460E-01 ( -2.037eV) + -0.8748944E-01 ( -2.381eV) + -0.1072338E+00 ( -2.918eV) + -0.1276717E+00 ( -3.474eV) + -0.1398303E+00 ( -3.805eV) + -0.1792247E+00 ( -4.877eV) + -0.1815412E+00 ( -4.940eV) + -0.1876431E+00 ( -5.106eV) + -0.1938017E+00 ( -5.274eV) + -0.3182167E+00 ( -8.659eV) + -0.3187705E+00 ( -8.674eV) + -0.4535605E+00 ( -12.342eV) + -0.4538064E+00 ( -12.349eV) + -0.4686070E+00 ( -12.752eV) + -0.4807797E+00 ( -13.083eV) + -0.5850285E+00 ( -15.920eV) + -0.5932361E+00 ( -16.143eV) + -0.5960483E+00 ( -16.219eV) + -0.5977722E+00 ( -16.266eV) + -0.6954530E+00 ( -18.924eV) + -0.6979247E+00 ( -18.992eV) + -0.8128875E+00 ( -22.120eV) + -0.8136446E+00 ( -22.141eV) + + Total PSPW energy : -0.2072962739E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600536E+01 + main loop : 0.665959E+02 + epilogue : 0.621290E-01 + total : 0.726633E+02 + cputime/step: 0.396404E+00 ( 168 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.541160E+00 0.322119E-02 + dot products : 0.163511E+02 0.973277E-01 + geodesic : 0.102194E+02 0.608298E-01 + ffm_dgemm : 0.281714E+01 0.167687E-01 + fmf_dgemm : 0.760868E+01 0.452897E-01 + m_diagonalize : 0.835121E-01 0.497096E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.118477E+01 0.705221E-02 + local pseudopotentials : 0.114107E-02 0.679209E-05 + non-local pseudopotentials : 0.186074E+02 0.110758E+00 + hartree potentials : 0.336573E-01 0.200341E-03 + ion-ion interaction : 0.229304E+01 0.136491E-01 + structure factors : 0.415608E+00 0.247386E-02 + phase factors : 0.779629E-04 0.464065E-06 + masking and packing : 0.174238E+01 0.103713E-01 + queue fft : 0.251441E+02 0.149667E+00 + queue fft (serial) : 0.174826E+02 0.104063E+00 + queue fft (message passing): 0.666255E+01 0.396580E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:25 2011 <<< +warning: line search wanted E= -207.303554 found E= -207.279696 Flipped sign to alpha=-0.01 + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82655785 9.22035207 4.66606302 + 2 Si 14.0000 5.34694547 10.62710068 11.37237585 + 3 Si 14.0000 1.83037163 14.59895153 4.66846879 + 4 Si 14.0000 5.34313168 5.24850122 11.36997008 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32226566 17.49054260 16.03747656 + 7 Mg 12.0000 2.85123766 2.35691015 0.00096231 + 8 O 8.0000 1.30845292 13.84722158 1.88612041 + 9 O 8.0000 5.86505040 6.00023117 14.15231846 + 10 O 8.0000 4.14095994 10.79848937 1.80592822 + 11 O 8.0000 3.03254337 9.04896338 14.23251065 + 12 O 8.0000 1.30217888 8.47088285 1.88612041 + 13 O 8.0000 5.87132443 11.37656990 14.15231846 + 14 O 8.0000 0.62515273 16.49718141 5.58298057 + 15 O 8.0000 6.54835059 3.35027134 10.45545830 + 16 O 8.0000 3.48060852 15.88216073 5.60383054 + 17 O 8.0000 3.69289479 3.96529202 10.43460833 + 18 O 8.0000 1.89751160 12.17343142 5.58779210 + 19 O 8.0000 5.27599172 7.67402133 10.45064677 + 20 H 1.0000 4.39931377 11.20526381 3.25580309 + 21 H 1.0000 2.77418955 8.64218893 12.78263578 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.470 4.376 16.038 > + a= 5.742 b= 16.138 c= 16.690 + alpha= 74.798 beta= 86.730 gamma= 96.665 + omega= 1476.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983767159983 48.00000000000000 1.6232840017238459E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.470 4.376 16.038 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.798 beta= 86.730 gamma= 96.665 + omega= 1476.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99425958 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072982314E+03 -0.70857E-05 0.32472E-03 + 20 -0.2072982518E+03 -0.60712E-06 0.15208E-05 + 30 -0.2072982545E+03 -0.11927E-06 0.29394E-06 + 40 -0.2072982553E+03 -0.73303E-07 0.11758E-06 + 50 -0.2072982559E+03 -0.39406E-07 0.14057E-06 + 60 -0.2072982561E+03 -0.75001E-08 0.28228E-07 + 70 -0.2072982561E+03 -0.16148E-08 0.47853E-08 + 80 -0.2072982561E+03 -0.97862E-09 0.33454E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:54:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072982561E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1471961459E+02 ( -0.30666E+00/electron) + hartree energy : 0.1255121159E+03 ( 0.26148E+01/electron) + exc-corr energy : -0.5114084681E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8202591165E+02 ( -0.39060E+01/ion) + + kinetic (planewave) : 0.1453431209E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3433778147E+03 ( -0.71537E+01/electron) + V_nl (planewave) : -0.1608919790E+01 ( -0.33519E-01/electron) + V_Coul (planewave) : 0.2510242319E+03 ( 0.52297E+01/electron) + V_xc. (planewave) : -0.6610023288E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101274931E+01 + + orbital energies: + 0.2190405E+00 ( 5.960eV) + 0.1960292E+00 ( 5.334eV) + 0.1826204E+00 ( 4.969eV) + 0.1600266E+00 ( 4.355eV) + 0.1526689E+00 ( 4.154eV) + 0.1514169E+00 ( 4.120eV) + 0.1442830E+00 ( 3.926eV) + 0.1267166E+00 ( 3.448eV) + 0.1250392E+00 ( 3.403eV) + 0.1203880E+00 ( 3.276eV) + 0.8367802E-01 ( 2.277eV) + 0.7580235E-01 ( 2.063eV) + 0.7023593E-01 ( 1.911eV) + 0.5968511E-01 ( 1.624eV) + 0.4545553E-01 ( 1.237eV) + 0.4127419E-01 ( 1.123eV) + 0.3120527E-01 ( 0.849eV) + 0.2504963E-01 ( 0.682eV) + 0.1940693E-01 ( 0.528eV) + 0.1184849E-01 ( 0.322eV) + -0.2512173E-01 ( -0.684eV) + -0.3011733E-01 ( -0.820eV) + -0.5474550E-01 ( -1.490eV) + -0.6933691E-01 ( -1.887eV) + -0.7094508E-01 ( -1.931eV) + -0.7433235E-01 ( -2.023eV) + -0.8711248E-01 ( -2.370eV) + -0.1067601E+00 ( -2.905eV) + -0.1272072E+00 ( -3.462eV) + -0.1395202E+00 ( -3.797eV) + -0.1787979E+00 ( -4.865eV) + -0.1809318E+00 ( -4.923eV) + -0.1870415E+00 ( -5.090eV) + -0.1930760E+00 ( -5.254eV) + -0.3173001E+00 ( -8.634eV) + -0.3178049E+00 ( -8.648eV) + -0.4524067E+00 ( -12.311eV) + -0.4526413E+00 ( -12.317eV) + -0.4677780E+00 ( -12.729eV) + -0.4800011E+00 ( -13.062eV) + -0.5845832E+00 ( -15.907eV) + -0.5928378E+00 ( -16.132eV) + -0.5957140E+00 ( -16.210eV) + -0.5975265E+00 ( -16.260eV) + -0.6952784E+00 ( -18.920eV) + -0.6978044E+00 ( -18.988eV) + -0.8121031E+00 ( -22.099eV) + -0.8128526E+00 ( -22.119eV) + + Total PSPW energy : -0.2072982561E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52915 -0.01627 0.01290 ) + ( 0.04630 -0.01431 -0.07991 ) + ( 0.02702 -0.08804 0.03588 ) + =================================================== + |S| = 0.54675E+00 + pressure = -.169E+00 au + = -.498E+02 Mbar + = -.498E+04 GPa + = -.491E+08 atm + + + dE/da = -0.53095 + dE/db = -0.01431 + dE/dc = 0.01466 + dE/dalpha = 1.42664 + dE/dbeta = -0.16121 + dE/dgamma = 0.13234 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598945E+01 + main loop : 0.746200E+02 + epilogue : 0.637190E-01 + total : 0.806732E+02 + cputime/step: 0.452243E+00 ( 165 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.611538E+00 0.370629E-02 + dot products : 0.170558E+02 0.103369E+00 + geodesic : 0.101570E+02 0.615576E-01 + ffm_dgemm : 0.283682E+01 0.171928E-01 + fmf_dgemm : 0.754773E+01 0.457438E-01 + m_diagonalize : 0.851223E-01 0.515893E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116414E+01 0.705538E-02 + local pseudopotentials : 0.810695E-02 0.491330E-04 + non-local pseudopotentials : 0.196093E+02 0.118844E+00 + hartree potentials : 0.323641E-01 0.196146E-03 + ion-ion interaction : 0.319448E+01 0.193605E-01 + structure factors : 0.447058E+00 0.270944E-02 + phase factors : 0.660419E-04 0.400254E-06 + masking and packing : 0.175690E+01 0.106479E-01 + queue fft : 0.249098E+02 0.150968E+00 + queue fft (serial) : 0.172559E+02 0.104581E+00 + queue fft (message passing): 0.662821E+01 0.401710E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:54:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -207.29825610 -2.6D-03 1.42664 0.18498 0.00037 0.00270 2790.2 + ok + + Limiting step in negative mode 1 eval=-2.8D+00 grad= 1.4D+00 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.49 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99756360769609 47.99999999999999 2.4363923039061319E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.707 -0.666 0.000 > + a2=< 0.000 16.140 0.000 > + a3=< 1.542 5.072 15.817 > + reciprocal: b1=< 1.101 0.000 -0.107 > + b2=< 0.045 0.389 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.746 b= 16.140 c= 16.682 + alpha= 72.298 beta= 86.757 gamma= 96.652 + omega= 1456.9 + + density cutoff= 21.000 fft= 14x 32x 36( 3313 waves 3313 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3313 waves 3313 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01088284 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072272623E+03 -0.44914E-03 0.22291E-01 + 20 -0.2072286718E+03 -0.51609E-04 0.14594E-03 + 30 -0.2072288979E+03 -0.10006E-04 0.31516E-04 + 40 -0.2072289772E+03 -0.79529E-05 0.12510E-04 + 50 -0.2072290448E+03 -0.45233E-05 0.17659E-04 + 60 -0.2072290688E+03 -0.12446E-05 0.50410E-05 + 70 -0.2072290747E+03 -0.24597E-06 0.63305E-06 + 80 -0.2072290759E+03 -0.72604E-07 0.62114E-07 + 90 -0.2072290763E+03 -0.31489E-07 0.39864E-07 + 100 -0.2072290765E+03 -0.73801E-08 0.15072E-07 + 110 -0.2072290765E+03 -0.11685E-08 0.21276E-08 + 120 -0.2072290765E+03 -0.93696E-09 0.39292E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072290765E+03 ( -0.98681E+01/ion) + total orbital energy: -0.1424757161E+02 ( -0.29682E+00/electron) + hartree energy : 0.1234698876E+03 ( 0.25723E+01/electron) + exc-corr energy : -0.5117693417E+02 ( -0.10662E+01/electron) + ion-ion energy : -0.8447835704E+02 ( -0.40228E+01/ion) + + kinetic (planewave) : 0.1452944850E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3388469327E+03 ( -0.70593E+01/electron) + V_nl (planewave) : -0.1491225131E+01 ( -0.31067E-01/electron) + V_Coul (planewave) : 0.2469397751E+03 ( 0.51446E+01/electron) + V_xc. (planewave) : -0.6614367386E+02 ( -0.13780E+01/electron) + Virial Coefficient : -0.1098059962E+01 + + orbital energies: + 0.2260512E+00 ( 6.151eV) + 0.2036812E+00 ( 5.542eV) + 0.1908917E+00 ( 5.194eV) + 0.1674057E+00 ( 4.555eV) + 0.1595677E+00 ( 4.342eV) + 0.1585393E+00 ( 4.314eV) + 0.1528005E+00 ( 4.158eV) + 0.1359893E+00 ( 3.700eV) + 0.1307321E+00 ( 3.557eV) + 0.1266899E+00 ( 3.447eV) + 0.8869003E-01 ( 2.413eV) + 0.7818132E-01 ( 2.127eV) + 0.7548457E-01 ( 2.054eV) + 0.6887550E-01 ( 1.874eV) + 0.5073173E-01 ( 1.380eV) + 0.4749408E-01 ( 1.292eV) + 0.3671921E-01 ( 0.999eV) + 0.3287671E-01 ( 0.895eV) + 0.2454411E-01 ( 0.668eV) + 0.1517950E-01 ( 0.413eV) + -0.2494221E-01 ( -0.679eV) + -0.3020436E-01 ( -0.822eV) + -0.5051335E-01 ( -1.375eV) + -0.6643607E-01 ( -1.808eV) + -0.6794285E-01 ( -1.849eV) + -0.7341670E-01 ( -1.998eV) + -0.8351088E-01 ( -2.272eV) + -0.1042068E+00 ( -2.836eV) + -0.1235211E+00 ( -3.361eV) + -0.1378851E+00 ( -3.752eV) + -0.1744502E+00 ( -4.747eV) + -0.1769900E+00 ( -4.816eV) + -0.1819502E+00 ( -4.951eV) + -0.1855173E+00 ( -5.048eV) + -0.3113029E+00 ( -8.471eV) + -0.3117225E+00 ( -8.482eV) + -0.4440969E+00 ( -12.085eV) + -0.4443296E+00 ( -12.091eV) + -0.4594236E+00 ( -12.502eV) + -0.4720169E+00 ( -12.844eV) + -0.5805000E+00 ( -15.796eV) + -0.5889529E+00 ( -16.026eV) + -0.5953083E+00 ( -16.199eV) + -0.5982141E+00 ( -16.278eV) + -0.6953793E+00 ( -18.922eV) + -0.6982745E+00 ( -19.001eV) + -0.8065982E+00 ( -21.949eV) + -0.8073043E+00 ( -21.968eV) + + Total PSPW energy : -0.2072290765E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.538046E+01 + main loop : 0.102493E+03 + epilogue : 0.571041E-01 + total : 0.107931E+03 + cputime/step: 0.398806E+00 ( 257 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.749658E+00 0.291696E-02 + dot products : 0.280044E+02 0.108967E+00 + geodesic : 0.199565E+02 0.776519E-01 + ffm_dgemm : 0.452980E+01 0.176257E-01 + fmf_dgemm : 0.116249E+02 0.452331E-01 + m_diagonalize : 0.129718E+00 0.504740E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.161230E+01 0.627353E-02 + local pseudopotentials : 0.110507E-02 0.429988E-05 + non-local pseudopotentials : 0.287856E+02 0.112006E+00 + hartree potentials : 0.498168E-01 0.193840E-03 + ion-ion interaction : 0.344057E+01 0.133874E-01 + structure factors : 0.623292E+00 0.242526E-02 + phase factors : 0.667572E-04 0.259756E-06 + masking and packing : 0.249131E+01 0.969381E-02 + queue fft : 0.350509E+02 0.136385E+00 + queue fft (serial) : 0.240811E+02 0.937007E-01 + queue fft (message passing): 0.952537E+01 0.370637E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:56:33 2011 <<< + Line search: + step= 0.49 grad=-1.3D-01 hess= 5.7D-01 energy= -207.229077 mode=bracket + new step= 0.12 predicted energy= -207.305966 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963254990283 48.00000000000003 3.6745009717265020E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.487 4.545 15.988 > + reciprocal: b1=< 1.101 0.000 -0.102 > + b2=< 0.045 0.389 -0.115 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.138 c= 16.688 + alpha= 74.197 beta= 86.737 gamma= 96.662 + omega= 1471.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99809341 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072794899E+03 -0.27452E-03 0.14177E-01 + 20 -0.2072803406E+03 -0.32552E-04 0.85868E-04 + 30 -0.2072804946E+03 -0.75803E-05 0.24003E-04 + 40 -0.2072805660E+03 -0.77878E-05 0.14703E-04 + - 10 steepest descent iterations performed + 50 -0.2072806008E+03 -0.22917E-05 0.23351E-05 + 60 -0.2072806221E+03 -0.19508E-05 0.57109E-05 + 70 -0.2072806360E+03 -0.94312E-06 0.33157E-05 + 80 -0.2072806408E+03 -0.12759E-06 0.97683E-06 + 90 -0.2072806412E+03 -0.18231E-07 0.31487E-07 + 100 -0.2072806413E+03 -0.25275E-08 0.53599E-08 + 110 -0.2072806413E+03 -0.92157E-09 0.15216E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072806413E+03 ( -0.98705E+01/ion) + total orbital energy: -0.1461446766E+02 ( -0.30447E+00/electron) + hartree energy : 0.1250074706E+03 ( 0.26043E+01/electron) + exc-corr energy : -0.5114859788E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8261961257E+02 ( -0.39343E+01/ion) + + kinetic (planewave) : 0.1453224413E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3422604910E+03 ( -0.71304E+01/electron) + V_nl (planewave) : -0.1581851706E+01 ( -0.32955E-01/electron) + V_Coul (planewave) : 0.2500149411E+03 ( 0.52086E+01/electron) + V_xc. (planewave) : -0.6610950737E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1100565801E+01 + + orbital energies: + 0.2208311E+00 ( 6.009eV) + 0.1981010E+00 ( 5.391eV) + 0.1847178E+00 ( 5.026eV) + 0.1618749E+00 ( 4.405eV) + 0.1549288E+00 ( 4.216eV) + 0.1535750E+00 ( 4.179eV) + 0.1458468E+00 ( 3.969eV) + 0.1286292E+00 ( 3.500eV) + 0.1258443E+00 ( 3.424eV) + 0.1213939E+00 ( 3.303eV) + 0.8469764E-01 ( 2.305eV) + 0.7647701E-01 ( 2.081eV) + 0.7158039E-01 ( 1.948eV) + 0.6207375E-01 ( 1.689eV) + 0.4663014E-01 ( 1.269eV) + 0.4287033E-01 ( 1.167eV) + 0.3254386E-01 ( 0.886eV) + 0.2733673E-01 ( 0.744eV) + 0.2039974E-01 ( 0.555eV) + 0.1233414E-01 ( 0.336eV) + -0.2527716E-01 ( -0.688eV) + -0.3014970E-01 ( -0.820eV) + -0.5400905E-01 ( -1.470eV) + -0.6904737E-01 ( -1.879eV) + -0.7066344E-01 ( -1.923eV) + -0.7333511E-01 ( -1.996eV) + -0.8665612E-01 ( -2.358eV) + -0.1063196E+00 ( -2.893eV) + -0.1260729E+00 ( -3.431eV) + -0.1389515E+00 ( -3.781eV) + -0.1780337E+00 ( -4.845eV) + -0.1798203E+00 ( -4.893eV) + -0.1859839E+00 ( -5.061eV) + -0.1919078E+00 ( -5.222eV) + -0.3162563E+00 ( -8.606eV) + -0.3167690E+00 ( -8.620eV) + -0.4508173E+00 ( -12.267eV) + -0.4510426E+00 ( -12.274eV) + -0.4659752E+00 ( -12.680eV) + -0.4782774E+00 ( -13.015eV) + -0.5836817E+00 ( -15.883eV) + -0.5920110E+00 ( -16.110eV) + -0.5954663E+00 ( -16.204eV) + -0.5974720E+00 ( -16.258eV) + -0.6951669E+00 ( -18.917eV) + -0.6977629E+00 ( -18.987eV) + -0.8111323E+00 ( -22.072eV) + -0.8118620E+00 ( -22.092eV) + + Total PSPW energy : -0.2072806413E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.603352E+01 + main loop : 0.982387E+02 + epilogue : 0.620742E-01 + total : 0.104334E+03 + cputime/step: 0.405945E+00 ( 242 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.779100E+00 0.321942E-02 + dot products : 0.249275E+02 0.103006E+00 + geodesic : 0.156945E+02 0.648534E-01 + ffm_dgemm : 0.472275E+01 0.195155E-01 + fmf_dgemm : 0.108786E+02 0.449530E-01 + m_diagonalize : 0.121279E+00 0.501154E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170644E+01 0.705141E-02 + local pseudopotentials : 0.106692E-02 0.440877E-05 + non-local pseudopotentials : 0.269683E+02 0.111439E+00 + hartree potentials : 0.482519E-01 0.199388E-03 + ion-ion interaction : 0.315342E+01 0.130307E-01 + structure factors : 0.584898E+00 0.241693E-02 + phase factors : 0.679493E-04 0.280782E-06 + masking and packing : 0.257580E+01 0.106438E-01 + queue fft : 0.367420E+02 0.151826E+00 + queue fft (serial) : 0.253607E+02 0.104796E+00 + queue fft (message passing): 0.992441E+01 0.410099E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:18 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994435771513 48.00000000000000 5.5642284870316416E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.474 4.418 16.026 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.138 c= 16.689 + alpha= 74.648 beta= 86.732 gamma= 96.664 + omega= 1475.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99520792 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072954534E+03 -0.16670E-04 0.77180E-03 + 20 -0.2072955042E+03 -0.17199E-05 0.61085E-05 + 30 -0.2072955110E+03 -0.21701E-06 0.11451E-05 + 40 -0.2072955120E+03 -0.59815E-07 0.98483E-07 + 50 -0.2072955125E+03 -0.44263E-07 0.81947E-07 + 60 -0.2072955128E+03 -0.15542E-07 0.66272E-07 + 70 -0.2072955128E+03 -0.31439E-08 0.15707E-07 + 80 -0.2072955129E+03 -0.95078E-09 0.81736E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072955129E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469246337E+02 ( -0.30609E+00/electron) + hartree energy : 0.1253884127E+03 ( 0.26123E+01/electron) + exc-corr energy : -0.5114324615E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8217456650E+02 ( -0.39131E+01/ion) + + kinetic (planewave) : 0.1453436104E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3431040790E+03 ( -0.71480E+01/electron) + V_nl (planewave) : -0.1605644307E+01 ( -0.33451E-01/electron) + V_Coul (planewave) : 0.2507768253E+03 ( 0.52245E+01/electron) + V_xc. (planewave) : -0.6610317583E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101087783E+01 + + orbital energies: + 0.2194439E+00 ( 5.971eV) + 0.1966681E+00 ( 5.352eV) + 0.1832432E+00 ( 4.986eV) + 0.1605229E+00 ( 4.368eV) + 0.1532887E+00 ( 4.171eV) + 0.1521512E+00 ( 4.140eV) + 0.1445406E+00 ( 3.933eV) + 0.1271666E+00 ( 3.460eV) + 0.1249349E+00 ( 3.400eV) + 0.1204773E+00 ( 3.278eV) + 0.8392965E-01 ( 2.284eV) + 0.7599128E-01 ( 2.068eV) + 0.7049296E-01 ( 1.918eV) + 0.6042070E-01 ( 1.644eV) + 0.4570023E-01 ( 1.244eV) + 0.4179548E-01 ( 1.137eV) + 0.3158129E-01 ( 0.859eV) + 0.2562115E-01 ( 0.697eV) + 0.1958277E-01 ( 0.533eV) + 0.1198283E-01 ( 0.326eV) + -0.2504577E-01 ( -0.682eV) + -0.3009032E-01 ( -0.819eV) + -0.5461718E-01 ( -1.486eV) + -0.6914272E-01 ( -1.881eV) + -0.7073398E-01 ( -1.925eV) + -0.7413904E-01 ( -2.017eV) + -0.8702042E-01 ( -2.368eV) + -0.1066804E+00 ( -2.903eV) + -0.1268317E+00 ( -3.451eV) + -0.1394296E+00 ( -3.794eV) + -0.1785523E+00 ( -4.859eV) + -0.1805685E+00 ( -4.914eV) + -0.1867433E+00 ( -5.082eV) + -0.1928585E+00 ( -5.248eV) + -0.3170832E+00 ( -8.628eV) + -0.3176625E+00 ( -8.644eV) + -0.4521225E+00 ( -12.303eV) + -0.4523405E+00 ( -12.309eV) + -0.4672381E+00 ( -12.714eV) + -0.4794835E+00 ( -13.048eV) + -0.5842626E+00 ( -15.899eV) + -0.5925643E+00 ( -16.125eV) + -0.5956321E+00 ( -16.208eV) + -0.5974629E+00 ( -16.258eV) + -0.6951414E+00 ( -18.916eV) + -0.6976865E+00 ( -18.985eV) + -0.8119448E+00 ( -22.094eV) + -0.8126888E+00 ( -22.115eV) + + Total PSPW energy : -0.2072955129E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598680E+01 + main loop : 0.729028E+02 + epilogue : 0.614021E-01 + total : 0.789510E+02 + cputime/step: 0.402778E+00 ( 181 evalulations, 78 linesearches) + + +Time spent doing total step + FFTs : 0.585125E+00 0.323274E-02 + dot products : 0.183119E+02 0.101171E+00 + geodesic : 0.115513E+02 0.638193E-01 + ffm_dgemm : 0.312625E+01 0.172721E-01 + fmf_dgemm : 0.827839E+01 0.457370E-01 + m_diagonalize : 0.907834E-01 0.501566E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127744E+01 0.705766E-02 + local pseudopotentials : 0.105405E-02 0.582347E-05 + non-local pseudopotentials : 0.203104E+02 0.112212E+00 + hartree potentials : 0.374165E-01 0.206721E-03 + ion-ion interaction : 0.229349E+01 0.126712E-01 + structure factors : 0.433161E+00 0.239315E-02 + phase factors : 0.689030E-04 0.380679E-06 + masking and packing : 0.189608E+01 0.104756E-01 + queue fft : 0.271354E+02 0.149919E+00 + queue fft (serial) : 0.188027E+02 0.103883E+00 + queue fft (message passing): 0.724624E+01 0.400345E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990070345190 48.00000000000001 9.9296548100369364E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.465 4.334 16.051 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.949 beta= 86.729 gamma= 96.666 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99331805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072986991E+03 -0.78336E-05 0.33727E-03 + 20 -0.2072987226E+03 -0.77638E-06 0.23128E-05 + 30 -0.2072987259E+03 -0.13121E-06 0.44772E-06 + 40 -0.2072987267E+03 -0.66013E-07 0.94126E-07 + 50 -0.2072987273E+03 -0.43861E-07 0.13631E-06 + 60 -0.2072987276E+03 -0.95124E-08 0.41289E-07 + 70 -0.2072987276E+03 -0.14230E-08 0.55304E-08 + 80 -0.2072987276E+03 -0.85146E-09 0.25368E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:00:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072987276E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1474752949E+02 ( -0.30724E+00/electron) + hartree energy : 0.1256327879E+03 ( 0.26173E+01/electron) + exc-corr energy : -0.5113795166E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8187710367E+02 ( -0.38989E+01/ion) + + kinetic (planewave) : 0.1453368322E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3436442287E+03 ( -0.71593E+01/electron) + V_nl (planewave) : -0.1609063662E+01 ( -0.33522E-01/electron) + V_Coul (planewave) : 0.2512655759E+03 ( 0.52347E+01/electron) + V_xc. (planewave) : -0.6609664517E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101471384E+01 + + orbital energies: + 0.2186716E+00 ( 5.950eV) + 0.1955454E+00 ( 5.321eV) + 0.1822074E+00 ( 4.958eV) + 0.1596418E+00 ( 4.344eV) + 0.1522096E+00 ( 4.142eV) + 0.1511247E+00 ( 4.112eV) + 0.1440689E+00 ( 3.920eV) + 0.1263828E+00 ( 3.439eV) + 0.1245333E+00 ( 3.389eV) + 0.1199581E+00 ( 3.264eV) + 0.8348473E-01 ( 2.272eV) + 0.7569247E-01 ( 2.060eV) + 0.6991905E-01 ( 1.903eV) + 0.5914568E-01 ( 1.609eV) + 0.4515099E-01 ( 1.229eV) + 0.4094129E-01 ( 1.114eV) + 0.3086502E-01 ( 0.840eV) + 0.2459375E-01 ( 0.669eV) + 0.1918203E-01 ( 0.522eV) + 0.1169652E-01 ( 0.318eV) + -0.2514501E-01 ( -0.684eV) + -0.3011552E-01 ( -0.819eV) + -0.5504671E-01 ( -1.498eV) + -0.6941262E-01 ( -1.889eV) + -0.7093851E-01 ( -1.930eV) + -0.7463522E-01 ( -2.031eV) + -0.8732487E-01 ( -2.376eV) + -0.1069863E+00 ( -2.911eV) + -0.1274571E+00 ( -3.468eV) + -0.1396933E+00 ( -3.801eV) + -0.1790134E+00 ( -4.871eV) + -0.1812570E+00 ( -4.932eV) + -0.1873224E+00 ( -5.097eV) + -0.1934184E+00 ( -5.263eV) + -0.3177301E+00 ( -8.646eV) + -0.3182889E+00 ( -8.661eV) + -0.4529651E+00 ( -12.326eV) + -0.4531908E+00 ( -12.332eV) + -0.4682135E+00 ( -12.741eV) + -0.4804145E+00 ( -13.073eV) + -0.5847818E+00 ( -15.913eV) + -0.5930140E+00 ( -16.137eV) + -0.5958507E+00 ( -16.214eV) + -0.5976165E+00 ( -16.262eV) + -0.6953526E+00 ( -18.922eV) + -0.6978494E+00 ( -18.990eV) + -0.8124951E+00 ( -22.109eV) + -0.8132506E+00 ( -22.130eV) + + Total PSPW energy : -0.2072987276E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600135E+01 + main loop : 0.687001E+02 + epilogue : 0.688300E-01 + total : 0.747703E+02 + cputime/step: 0.416364E+00 ( 165 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.538478E+00 0.326351E-02 + dot products : 0.169985E+02 0.103021E+00 + geodesic : 0.104383E+02 0.632624E-01 + ffm_dgemm : 0.309638E+01 0.187660E-01 + fmf_dgemm : 0.773779E+01 0.468957E-01 + m_diagonalize : 0.846827E-01 0.513229E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116369E+01 0.705265E-02 + local pseudopotentials : 0.109601E-02 0.664249E-05 + non-local pseudopotentials : 0.192865E+02 0.116888E+00 + hartree potentials : 0.333128E-01 0.201896E-03 + ion-ion interaction : 0.229320E+01 0.138982E-01 + structure factors : 0.418341E+00 0.253540E-02 + phase factors : 0.660419E-04 0.400254E-06 + masking and packing : 0.187699E+01 0.113757E-01 + queue fft : 0.260776E+02 0.158046E+00 + queue fft (serial) : 0.176677E+02 0.107077E+00 + queue fft (message passing): 0.737979E+01 0.447260E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:00:52 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:00:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993808058304 47.99999999999998 6.1919416957323392E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.137 0.000 > + a3=< 1.457 4.250 16.075 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.046 0.389 -0.107 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.137 c= 16.691 + alpha= 75.249 beta= 86.725 gamma= 96.668 + omega= 1479.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99145563 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:00:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072954985E+03 -0.60606E-05 0.31738E-03 + 20 -0.2072955153E+03 -0.51016E-06 0.10428E-05 + 30 -0.2072955178E+03 -0.13982E-06 0.24480E-06 + 40 -0.2072955191E+03 -0.12483E-06 0.20405E-06 + 50 -0.2072955199E+03 -0.36816E-07 0.15173E-06 + 60 -0.2072955200E+03 -0.35597E-08 0.13718E-07 + 70 -0.2072955201E+03 -0.77328E-09 0.23292E-08 + 80 -0.2072955201E+03 -0.64233E-09 0.10310E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072955201E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1480243019E+02 ( -0.30838E+00/electron) + hartree energy : 0.1258711244E+03 ( 0.26223E+01/electron) + exc-corr energy : -0.5113147001E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8157902806E+02 ( -0.38847E+01/ion) + + kinetic (planewave) : 0.1453135044E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3441674785E+03 ( -0.71702E+01/electron) + V_nl (planewave) : -0.1602172310E+01 ( -0.33379E-01/electron) + V_Coul (planewave) : 0.2517422488E+03 ( 0.52446E+01/electron) + V_xc. (planewave) : -0.6608853260E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101865482E+01 + + orbital energies: + 0.2180130E+00 ( 5.932eV) + 0.1947339E+00 ( 5.299eV) + 0.1814067E+00 ( 4.936eV) + 0.1590189E+00 ( 4.327eV) + 0.1516196E+00 ( 4.126eV) + 0.1505482E+00 ( 4.097eV) + 0.1435719E+00 ( 3.907eV) + 0.1255539E+00 ( 3.417eV) + 0.1238717E+00 ( 3.371eV) + 0.1191611E+00 ( 3.243eV) + 0.8308519E-01 ( 2.261eV) + 0.7535287E-01 ( 2.050eV) + 0.6927496E-01 ( 1.885eV) + 0.5824582E-01 ( 1.585eV) + 0.4465033E-01 ( 1.215eV) + 0.3997079E-01 ( 1.088eV) + 0.3016147E-01 ( 0.821eV) + 0.2369602E-01 ( 0.645eV) + 0.1878376E-01 ( 0.511eV) + 0.1136745E-01 ( 0.309eV) + -0.2535459E-01 ( -0.690eV) + -0.3025368E-01 ( -0.823eV) + -0.5533877E-01 ( -1.506eV) + -0.6969771E-01 ( -1.897eV) + -0.7096001E-01 ( -1.931eV) + -0.7511293E-01 ( -2.044eV) + -0.8767523E-01 ( -2.386eV) + -0.1073398E+00 ( -2.921eV) + -0.1279052E+00 ( -3.481eV) + -0.1399643E+00 ( -3.809eV) + -0.1795164E+00 ( -4.885eV) + -0.1818245E+00 ( -4.948eV) + -0.1879159E+00 ( -5.113eV) + -0.1941357E+00 ( -5.283eV) + -0.3186988E+00 ( -8.672eV) + -0.3193030E+00 ( -8.689eV) + -0.4540957E+00 ( -12.357eV) + -0.4543450E+00 ( -12.363eV) + -0.4689870E+00 ( -12.762eV) + -0.4811434E+00 ( -13.093eV) + -0.5853237E+00 ( -15.928eV) + -0.5934827E+00 ( -16.150eV) + -0.5961634E+00 ( -16.223eV) + -0.5978592E+00 ( -16.269eV) + -0.6955449E+00 ( -18.927eV) + -0.6980002E+00 ( -18.994eV) + -0.8133000E+00 ( -22.131eV) + -0.8140608E+00 ( -22.152eV) + + Total PSPW energy : -0.2072955201E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599205E+01 + main loop : 0.682350E+02 + epilogue : 0.643010E-01 + total : 0.742914E+02 + cputime/step: 0.413546E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.535596E+00 0.324604E-02 + dot products : 0.164668E+02 0.997990E-01 + geodesic : 0.104309E+02 0.632176E-01 + ffm_dgemm : 0.298370E+01 0.180830E-01 + fmf_dgemm : 0.778569E+01 0.471860E-01 + m_diagonalize : 0.829909E-01 0.502975E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116359E+01 0.705208E-02 + local pseudopotentials : 0.110888E-02 0.672051E-05 + non-local pseudopotentials : 0.191529E+02 0.116078E+00 + hartree potentials : 0.329092E-01 0.199449E-03 + ion-ion interaction : 0.229355E+01 0.139003E-01 + structure factors : 0.416570E+00 0.252467E-02 + phase factors : 0.820160E-04 0.497067E-06 + masking and packing : 0.186310E+01 0.112915E-01 + queue fft : 0.257709E+02 0.156187E+00 + queue fft (serial) : 0.174554E+02 0.105790E+00 + queue fft (message passing): 0.727195E+01 0.440724E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:06 2011 <<< +warning: line search wanted E= -207.305966 found E= -207.280641 Flipped sign to alpha=-0.03 + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82524198 9.20800769 4.66964461 + 2 Si 14.0000 5.34370833 10.59710235 11.38110508 + 3 Si 14.0000 1.82905500 14.58655627 4.67205222 + 4 Si 14.0000 5.33989532 5.21855376 11.37869747 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.31780862 17.44825371 16.04978664 + 7 Mg 12.0000 2.85114169 2.35685632 0.00096304 + 8 O 8.0000 1.30790188 13.84214160 1.88756816 + 9 O 8.0000 5.86104843 5.96296843 14.16318152 + 10 O 8.0000 4.14033539 10.79361353 1.80731441 + 11 O 8.0000 3.02861492 9.01149650 14.24343527 + 12 O 8.0000 1.30162806 8.46584744 1.88756816 + 13 O 8.0000 5.86732226 11.33926259 14.16318152 + 14 O 8.0000 0.62363066 16.48238343 5.58726596 + 15 O 8.0000 6.54531965 3.32272660 10.46348372 + 16 O 8.0000 3.47898500 15.86728127 5.60813194 + 17 O 8.0000 3.68996531 3.93782877 10.44261774 + 18 O 8.0000 1.89594553 12.15864241 5.59208119 + 19 O 8.0000 5.27300478 7.64646763 10.45866849 + 20 H 1.0000 4.39829072 11.19657603 3.25830219 + 21 H 1.0000 2.77065960 8.60853400 12.79244750 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.465 4.334 16.051 > + a= 5.742 b= 16.138 c= 16.690 + alpha= 74.949 beta= 86.729 gamma= 96.666 + omega= 1477.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988779309891 48.00000000000000 1.1220690109325915E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.465 4.334 16.051 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.949 beta= 86.729 gamma= 96.666 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99331805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072987065E+03 -0.59851E-05 0.30997E-03 + 20 -0.2072987230E+03 -0.49879E-06 0.10346E-05 + 30 -0.2072987254E+03 -0.13629E-06 0.23962E-06 + 40 -0.2072987266E+03 -0.12002E-06 0.19430E-06 + 50 -0.2072987275E+03 -0.36522E-07 0.14209E-06 + 60 -0.2072987276E+03 -0.38493E-08 0.14236E-07 + 70 -0.2072987276E+03 -0.87421E-09 0.26346E-08 + 80 -0.2072987276E+03 -0.71947E-09 0.10906E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:03:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072987276E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1474748319E+02 ( -0.30724E+00/electron) + hartree energy : 0.1256328374E+03 ( 0.26174E+01/electron) + exc-corr energy : -0.5113796091E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8187710367E+02 ( -0.38989E+01/ion) + + kinetic (planewave) : 0.1453368973E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3436442882E+03 ( -0.71593E+01/electron) + V_nl (planewave) : -0.1609109441E+01 ( -0.33523E-01/electron) + V_Coul (planewave) : 0.2512656747E+03 ( 0.52347E+01/electron) + V_xc. (planewave) : -0.6609665756E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101471020E+01 + + orbital energies: + 0.2186719E+00 ( 5.950eV) + 0.1955449E+00 ( 5.321eV) + 0.1822078E+00 ( 4.958eV) + 0.1596418E+00 ( 4.344eV) + 0.1522121E+00 ( 4.142eV) + 0.1511266E+00 ( 4.112eV) + 0.1440695E+00 ( 3.920eV) + 0.1263827E+00 ( 3.439eV) + 0.1245355E+00 ( 3.389eV) + 0.1199602E+00 ( 3.264eV) + 0.8348529E-01 ( 2.272eV) + 0.7569299E-01 ( 2.060eV) + 0.6991887E-01 ( 1.903eV) + 0.5914537E-01 ( 1.609eV) + 0.4515070E-01 ( 1.229eV) + 0.4094016E-01 ( 1.114eV) + 0.3086457E-01 ( 0.840eV) + 0.2459266E-01 ( 0.669eV) + 0.1918169E-01 ( 0.522eV) + 0.1169690E-01 ( 0.318eV) + -0.2514564E-01 ( -0.684eV) + -0.3011623E-01 ( -0.820eV) + -0.5504712E-01 ( -1.498eV) + -0.6941203E-01 ( -1.889eV) + -0.7093804E-01 ( -1.930eV) + -0.7463540E-01 ( -2.031eV) + -0.8732417E-01 ( -2.376eV) + -0.1069856E+00 ( -2.911eV) + -0.1274555E+00 ( -3.468eV) + -0.1396920E+00 ( -3.801eV) + -0.1790134E+00 ( -4.871eV) + -0.1812567E+00 ( -4.932eV) + -0.1873229E+00 ( -5.097eV) + -0.1934195E+00 ( -5.263eV) + -0.3177275E+00 ( -8.646eV) + -0.3182863E+00 ( -8.661eV) + -0.4529625E+00 ( -12.326eV) + -0.4531882E+00 ( -12.332eV) + -0.4682119E+00 ( -12.741eV) + -0.4804131E+00 ( -13.073eV) + -0.5847825E+00 ( -15.913eV) + -0.5930150E+00 ( -16.137eV) + -0.5958518E+00 ( -16.214eV) + -0.5976174E+00 ( -16.262eV) + -0.6953527E+00 ( -18.922eV) + -0.6978494E+00 ( -18.990eV) + -0.8124927E+00 ( -22.109eV) + -0.8132482E+00 ( -22.130eV) + + Total PSPW energy : -0.2072987276E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52965 -0.01660 0.01312 ) + ( 0.04556 -0.01332 -0.08038 ) + ( 0.02782 -0.08832 0.03544 ) + =================================================== + |S| = 0.54729E+00 + pressure = -.169E+00 au + = -.498E+02 Mbar + = -.498E+04 GPa + = -.491E+08 atm + + + dE/da = -0.53136 + dE/db = -0.01332 + dE/dc = 0.01436 + dE/dalpha = 1.43121 + dE/dbeta = -0.16587 + dE/dgamma = 0.13777 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598239E+01 + main loop : 0.752015E+02 + epilogue : 0.606170E-01 + total : 0.812445E+02 + cputime/step: 0.461359E+00 ( 163 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.603474E+00 0.370230E-02 + dot products : 0.173193E+02 0.106254E+00 + geodesic : 0.102409E+02 0.628276E-01 + ffm_dgemm : 0.285802E+01 0.175339E-01 + fmf_dgemm : 0.756343E+01 0.464014E-01 + m_diagonalize : 0.840995E-01 0.515948E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115039E+01 0.705760E-02 + local pseudopotentials : 0.782824E-02 0.480260E-04 + non-local pseudopotentials : 0.198937E+02 0.122047E+00 + hartree potentials : 0.320060E-01 0.196356E-03 + ion-ion interaction : 0.319561E+01 0.196050E-01 + structure factors : 0.445703E+00 0.273437E-02 + phase factors : 0.767708E-04 0.470986E-06 + masking and packing : 0.177972E+01 0.109185E-01 + queue fft : 0.251008E+02 0.153993E+00 + queue fft (serial) : 0.172321E+02 0.105718E+00 + queue fft (message passing): 0.686699E+01 0.421287E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:03:27 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -207.29872760 -4.7D-04 1.43121 0.18563 0.00032 0.00262 3311.8 + ok + + Restricting large step in mode 66 eval= 2.3D+00 step=-6.3D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:03:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99762578483654 48.00000000000000 2.3742151634564834E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.152 0.000 > + a3=< 1.543 5.030 15.829 > + reciprocal: b1=< 1.101 0.000 -0.107 > + b2=< 0.045 0.389 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.743 b= 16.152 c= 16.681 + alpha= 72.449 beta= 86.737 gamma= 96.662 + omega= 1458.5 + + density cutoff= 21.000 fft= 14x 32x 36( 3319 waves 3319 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3319 waves 3319 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00870897 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:03:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072368432E+03 -0.44591E-03 0.22037E-01 + 20 -0.2072382329E+03 -0.49807E-04 0.14007E-03 + 30 -0.2072384482E+03 -0.92832E-05 0.29764E-04 + 40 -0.2072385192E+03 -0.70342E-05 0.10718E-04 + 50 -0.2072385803E+03 -0.41224E-05 0.15701E-04 + 60 -0.2072386017E+03 -0.10886E-05 0.45844E-05 + 70 -0.2072386069E+03 -0.21139E-06 0.59685E-06 + 80 -0.2072386079E+03 -0.59324E-07 0.50025E-07 + 90 -0.2072386082E+03 -0.25817E-07 0.30963E-07 + 100 -0.2072386084E+03 -0.63241E-08 0.12544E-07 + 110 -0.2072386084E+03 -0.10438E-08 0.18655E-08 + 120 -0.2072386084E+03 -0.90857E-09 0.83518E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072386084E+03 ( -0.98685E+01/ion) + total orbital energy: -0.1428103815E+02 ( -0.29752E+00/electron) + hartree energy : 0.1236286752E+03 ( 0.25756E+01/electron) + exc-corr energy : -0.5117355447E+02 ( -0.10661E+01/electron) + ion-ion energy : -0.8429486228E+02 ( -0.40140E+01/ion) + + kinetic (planewave) : 0.1452990662E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3391940261E+03 ( -0.70665E+01/electron) + V_nl (planewave) : -0.1503907016E+01 ( -0.31331E-01/electron) + V_Coul (planewave) : 0.2472573504E+03 ( 0.51512E+01/electron) + V_xc. (planewave) : -0.6613952168E+02 ( -0.13779E+01/electron) + Virial Coefficient : -0.1098287198E+01 + + orbital energies: + 0.2254473E+00 ( 6.135eV) + 0.2030997E+00 ( 5.527eV) + 0.1900364E+00 ( 5.171eV) + 0.1670285E+00 ( 4.545eV) + 0.1594318E+00 ( 4.338eV) + 0.1580931E+00 ( 4.302eV) + 0.1521772E+00 ( 4.141eV) + 0.1353348E+00 ( 3.683eV) + 0.1304669E+00 ( 3.550eV) + 0.1264164E+00 ( 3.440eV) + 0.8829445E-01 ( 2.403eV) + 0.7802491E-01 ( 2.123eV) + 0.7499347E-01 ( 2.041eV) + 0.6815069E-01 ( 1.854eV) + 0.5040430E-01 ( 1.372eV) + 0.4728073E-01 ( 1.287eV) + 0.3637045E-01 ( 0.990eV) + 0.3240387E-01 ( 0.882eV) + 0.2425137E-01 ( 0.660eV) + 0.1492629E-01 ( 0.406eV) + -0.2481423E-01 ( -0.675eV) + -0.3006154E-01 ( -0.818eV) + -0.5077194E-01 ( -1.382eV) + -0.6696626E-01 ( -1.822eV) + -0.6808408E-01 ( -1.853eV) + -0.7333479E-01 ( -1.996eV) + -0.8394282E-01 ( -2.284eV) + -0.1045167E+00 ( -2.844eV) + -0.1239410E+00 ( -3.373eV) + -0.1381632E+00 ( -3.760eV) + -0.1748312E+00 ( -4.757eV) + -0.1772546E+00 ( -4.823eV) + -0.1821933E+00 ( -4.958eV) + -0.1859225E+00 ( -5.059eV) + -0.3121380E+00 ( -8.494eV) + -0.3125465E+00 ( -8.505eV) + -0.4443755E+00 ( -12.092eV) + -0.4446128E+00 ( -12.099eV) + -0.4600748E+00 ( -12.519eV) + -0.4726589E+00 ( -12.862eV) + -0.5807495E+00 ( -15.803eV) + -0.5890455E+00 ( -16.029eV) + -0.5951622E+00 ( -16.195eV) + -0.5981126E+00 ( -16.276eV) + -0.6954325E+00 ( -18.924eV) + -0.6982917E+00 ( -19.002eV) + -0.8072231E+00 ( -21.966eV) + -0.8079300E+00 ( -21.985eV) + + Total PSPW energy : -0.2072386084E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.538034E+01 + main loop : 0.995886E+02 + epilogue : 0.559850E-01 + total : 0.105025E+03 + cputime/step: 0.392081E+00 ( 254 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.742768E+00 0.292428E-02 + dot products : 0.270324E+02 0.106427E+00 + geodesic : 0.190490E+02 0.749960E-01 + ffm_dgemm : 0.424631E+01 0.167178E-01 + fmf_dgemm : 0.115361E+02 0.454179E-01 + m_diagonalize : 0.128890E+00 0.507440E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.159328E+01 0.627275E-02 + local pseudopotentials : 0.114918E-02 0.452432E-05 + non-local pseudopotentials : 0.282631E+02 0.111272E+00 + hartree potentials : 0.500886E-01 0.197199E-03 + ion-ion interaction : 0.344290E+01 0.135547E-01 + structure factors : 0.616784E+00 0.242828E-02 + phase factors : 0.789165E-04 0.310695E-06 + masking and packing : 0.236353E+01 0.930525E-02 + queue fft : 0.340919E+02 0.134220E+00 + queue fft (serial) : 0.235719E+02 0.928029E-01 + queue fft (message passing): 0.906323E+01 0.356820E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:12 2011 <<< + Line search: + step= 0.14 grad=-4.4D-01 hess= 5.9D+00 energy= -207.238608 mode=bracket + new step= 0.04 predicted energy= -207.306846 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963559119498 48.00000000000001 3.6440880501942274E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.141 0.000 > + a3=< 1.486 4.514 15.997 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.141 c= 16.688 + alpha= 74.308 beta= 86.731 gamma= 96.665 + omega= 1472.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3371 waves 3371 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3371 waves 3371 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99708992 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072832102E+03 -0.25855E-03 0.13430E-01 + 20 -0.2072840014E+03 -0.29657E-04 0.77112E-04 + 30 -0.2072841405E+03 -0.67904E-05 0.21436E-04 + 40 -0.2072842043E+03 -0.70384E-05 0.12780E-04 + - 10 steepest descent iterations performed + 50 -0.2072842355E+03 -0.20295E-05 0.20787E-05 + 60 -0.2072842543E+03 -0.17097E-05 0.50963E-05 + 70 -0.2072842665E+03 -0.82493E-06 0.29274E-05 + 80 -0.2072842706E+03 -0.10564E-06 0.80198E-06 + 90 -0.2072842709E+03 -0.14446E-07 0.26150E-07 + 100 -0.2072842710E+03 -0.20038E-08 0.45839E-08 + 110 -0.2072842710E+03 -0.97108E-09 0.87179E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:06:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072842710E+03 ( -0.98707E+01/ion) + total orbital energy: -0.1463400644E+02 ( -0.30488E+00/electron) + hartree energy : 0.1251099102E+03 ( 0.26065E+01/electron) + exc-corr energy : -0.5114697260E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8250092716E+02 ( -0.39286E+01/ion) + + kinetic (planewave) : 0.1453254470E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3424840203E+03 ( -0.71351E+01/electron) + V_nl (planewave) : -0.1587708179E+01 ( -0.33077E-01/electron) + V_Coul (planewave) : 0.2502198205E+03 ( 0.52129E+01/electron) + V_xc. (planewave) : -0.6610754542E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100698169E+01 + + orbital energies: + 0.2205147E+00 ( 6.001eV) + 0.1977409E+00 ( 5.381eV) + 0.1843007E+00 ( 5.015eV) + 0.1616154E+00 ( 4.398eV) + 0.1546820E+00 ( 4.209eV) + 0.1533065E+00 ( 4.172eV) + 0.1453466E+00 ( 3.955eV) + 0.1281757E+00 ( 3.488eV) + 0.1256971E+00 ( 3.420eV) + 0.1212389E+00 ( 3.299eV) + 0.8449784E-01 ( 2.299eV) + 0.7633504E-01 ( 2.077eV) + 0.7134362E-01 ( 1.941eV) + 0.6165731E-01 ( 1.678eV) + 0.4645567E-01 ( 1.264eV) + 0.4256157E-01 ( 1.158eV) + 0.3230450E-01 ( 0.879eV) + 0.2682669E-01 ( 0.730eV) + 0.2020572E-01 ( 0.550eV) + 0.1216423E-01 ( 0.331eV) + -0.2536805E-01 ( -0.690eV) + -0.3022823E-01 ( -0.823eV) + -0.5406399E-01 ( -1.471eV) + -0.6915618E-01 ( -1.882eV) + -0.7073029E-01 ( -1.925eV) + -0.7340694E-01 ( -1.998eV) + -0.8674107E-01 ( -2.360eV) + -0.1063308E+00 ( -2.893eV) + -0.1262724E+00 ( -3.436eV) + -0.1390711E+00 ( -3.784eV) + -0.1782089E+00 ( -4.849eV) + -0.1800236E+00 ( -4.899eV) + -0.1861250E+00 ( -5.065eV) + -0.1921270E+00 ( -5.228eV) + -0.3165009E+00 ( -8.612eV) + -0.3170148E+00 ( -8.626eV) + -0.4510074E+00 ( -12.273eV) + -0.4512326E+00 ( -12.279eV) + -0.4663689E+00 ( -12.691eV) + -0.4786633E+00 ( -13.025eV) + -0.5838615E+00 ( -15.888eV) + -0.5921593E+00 ( -16.114eV) + -0.5954626E+00 ( -16.203eV) + -0.5974470E+00 ( -16.257eV) + -0.6952047E+00 ( -18.918eV) + -0.6977842E+00 ( -18.988eV) + -0.8113402E+00 ( -22.078eV) + -0.8120728E+00 ( -22.098eV) + + Total PSPW energy : -0.2072842710E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.606100E+01 + main loop : 0.985920E+02 + epilogue : 0.630829E-01 + total : 0.104716E+03 + cputime/step: 0.409096E+00 ( 241 evalulations, 103 linesearches) + + +Time spent doing total step + FFTs : 0.777311E+00 0.322536E-02 + dot products : 0.251843E+02 0.104499E+00 + geodesic : 0.156032E+02 0.647434E-01 + ffm_dgemm : 0.463160E+01 0.192182E-01 + fmf_dgemm : 0.109133E+02 0.452833E-01 + m_diagonalize : 0.118980E+00 0.493693E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169935E+01 0.705126E-02 + local pseudopotentials : 0.113487E-02 0.470901E-05 + non-local pseudopotentials : 0.274328E+02 0.113829E+00 + hartree potentials : 0.461664E-01 0.191562E-03 + ion-ion interaction : 0.315504E+01 0.130914E-01 + structure factors : 0.589581E+00 0.244640E-02 + phase factors : 0.789165E-04 0.327455E-06 + masking and packing : 0.258147E+01 0.107115E-01 + queue fft : 0.368294E+02 0.152819E+00 + queue fft (serial) : 0.253010E+02 0.104983E+00 + queue fft (message passing): 0.999990E+01 0.414934E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988412474170 48.00000000000001 1.1587525829526157E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.471 4.379 16.037 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.138 c= 16.689 + alpha= 74.788 beta= 86.729 gamma= 96.666 + omega= 1476.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99424927 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072983775E+03 -0.19824E-04 0.87145E-03 + 20 -0.2072984383E+03 -0.20958E-05 0.76111E-05 + 30 -0.2072984466E+03 -0.25604E-06 0.14840E-05 + 40 -0.2072984476E+03 -0.49827E-07 0.98203E-07 + 50 -0.2072984480E+03 -0.35236E-07 0.51509E-07 + 60 -0.2072984482E+03 -0.14795E-07 0.54201E-07 + 70 -0.2072984483E+03 -0.30592E-08 0.17244E-07 + 80 -0.2072984483E+03 -0.92213E-09 0.71595E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:08:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072984483E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471746419E+02 ( -0.30661E+00/electron) + hartree energy : 0.1255071192E+03 ( 0.26147E+01/electron) + exc-corr energy : -0.5114104334E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8203330139E+02 ( -0.39063E+01/ion) + + kinetic (planewave) : 0.1453439692E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3433658346E+03 ( -0.71535E+01/electron) + V_nl (planewave) : -0.1609357506E+01 ( -0.33528E-01/electron) + V_Coul (planewave) : 0.2510142384E+03 ( 0.52295E+01/electron) + V_xc. (planewave) : -0.6610047981E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101259545E+01 + + orbital energies: + 0.2190515E+00 ( 5.961eV) + 0.1960586E+00 ( 5.335eV) + 0.1826416E+00 ( 4.970eV) + 0.1600452E+00 ( 4.355eV) + 0.1526860E+00 ( 4.155eV) + 0.1514330E+00 ( 4.121eV) + 0.1443228E+00 ( 3.927eV) + 0.1267583E+00 ( 3.449eV) + 0.1250749E+00 ( 3.403eV) + 0.1204262E+00 ( 3.277eV) + 0.8370269E-01 ( 2.278eV) + 0.7582437E-01 ( 2.063eV) + 0.7026892E-01 ( 1.912eV) + 0.5971549E-01 ( 1.625eV) + 0.4548177E-01 ( 1.238eV) + 0.4131372E-01 ( 1.124eV) + 0.3123587E-01 ( 0.850eV) + 0.2508964E-01 ( 0.683eV) + 0.1943819E-01 ( 0.529eV) + 0.1187007E-01 ( 0.323eV) + -0.2510882E-01 ( -0.683eV) + -0.3010450E-01 ( -0.819eV) + -0.5472896E-01 ( -1.489eV) + -0.6933027E-01 ( -1.887eV) + -0.7094070E-01 ( -1.930eV) + -0.7431208E-01 ( -2.022eV) + -0.8710499E-01 ( -2.370eV) + -0.1067580E+00 ( -2.905eV) + -0.1272021E+00 ( -3.461eV) + -0.1395248E+00 ( -3.797eV) + -0.1787841E+00 ( -4.865eV) + -0.1809131E+00 ( -4.923eV) + -0.1870079E+00 ( -5.089eV) + -0.1930396E+00 ( -5.253eV) + -0.3172946E+00 ( -8.634eV) + -0.3177992E+00 ( -8.648eV) + -0.4523542E+00 ( -12.309eV) + -0.4525887E+00 ( -12.316eV) + -0.4677445E+00 ( -12.728eV) + -0.4799701E+00 ( -13.061eV) + -0.5845660E+00 ( -15.907eV) + -0.5928171E+00 ( -16.132eV) + -0.5956788E+00 ( -16.209eV) + -0.5974983E+00 ( -16.259eV) + -0.6952671E+00 ( -18.919eV) + -0.6977943E+00 ( -18.988eV) + -0.8120944E+00 ( -22.098eV) + -0.8128437E+00 ( -22.119eV) + + Total PSPW energy : -0.2072984483E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598391E+01 + main loop : 0.719151E+02 + epilogue : 0.640090E-01 + total : 0.779631E+02 + cputime/step: 0.401761E+00 ( 179 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.580597E+00 0.324356E-02 + dot products : 0.180011E+02 0.100565E+00 + geodesic : 0.115134E+02 0.643204E-01 + ffm_dgemm : 0.305862E+01 0.170873E-01 + fmf_dgemm : 0.818585E+01 0.457310E-01 + m_diagonalize : 0.913332E-01 0.510241E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126788E+01 0.708314E-02 + local pseudopotentials : 0.107193E-02 0.598844E-05 + non-local pseudopotentials : 0.200883E+02 0.112225E+00 + hartree potentials : 0.355499E-01 0.198603E-03 + ion-ion interaction : 0.230615E+01 0.128835E-01 + structure factors : 0.437802E+00 0.244582E-02 + phase factors : 0.631809E-04 0.352966E-06 + masking and packing : 0.187270E+01 0.104620E-01 + queue fft : 0.269527E+02 0.150574E+00 + queue fft (serial) : 0.186944E+02 0.104438E+00 + queue fft (message passing): 0.714153E+01 0.398968E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:08:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:08:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991710903805 48.00000000000001 8.2890961948578479E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.137 0.000 > + a3=< 1.460 4.289 16.064 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.046 0.389 -0.108 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.137 c= 16.691 + alpha= 75.109 beta= 86.728 gamma= 96.666 + omega= 1478.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99239475 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:08:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072962375E+03 -0.76471E-05 0.36288E-03 + 20 -0.2072962592E+03 -0.65074E-06 0.15908E-05 + 30 -0.2072962621E+03 -0.13268E-06 0.31643E-06 + 40 -0.2072962630E+03 -0.87323E-07 0.14057E-06 + 50 -0.2072962638E+03 -0.44272E-07 0.16514E-06 + 60 -0.2072962640E+03 -0.71884E-08 0.28049E-07 + 70 -0.2072962640E+03 -0.14637E-08 0.43966E-08 + 80 -0.2072962640E+03 -0.90407E-09 0.31994E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072962640E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1477618876E+02 ( -0.30784E+00/electron) + hartree energy : 0.1257571293E+03 ( 0.26199E+01/electron) + exc-corr energy : -0.5113441441E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8172074472E+02 ( -0.38915E+01/ion) + + kinetic (planewave) : 0.1453234918E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3439165560E+03 ( -0.71649E+01/electron) + V_nl (planewave) : -0.1605169890E+01 ( -0.33441E-01/electron) + V_Coul (planewave) : 0.2515142586E+03 ( 0.52399E+01/electron) + V_xc. (planewave) : -0.6609221318E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101677909E+01 + + orbital energies: + 0.2183155E+00 ( 5.941eV) + 0.1951405E+00 ( 5.310eV) + 0.1818078E+00 ( 4.947eV) + 0.1593060E+00 ( 4.335eV) + 0.1519119E+00 ( 4.134eV) + 0.1508059E+00 ( 4.104eV) + 0.1438410E+00 ( 3.914eV) + 0.1259913E+00 ( 3.428eV) + 0.1242162E+00 ( 3.380eV) + 0.1195303E+00 ( 3.253eV) + 0.8325693E-01 ( 2.266eV) + 0.7548408E-01 ( 2.054eV) + 0.6960923E-01 ( 1.894eV) + 0.5868134E-01 ( 1.597eV) + 0.4484195E-01 ( 1.220eV) + 0.4048310E-01 ( 1.102eV) + 0.3047242E-01 ( 0.829eV) + 0.2414262E-01 ( 0.657eV) + 0.1897555E-01 ( 0.516eV) + 0.1154064E-01 ( 0.314eV) + -0.2526193E-01 ( -0.687eV) + -0.3017521E-01 ( -0.821eV) + -0.5526516E-01 ( -1.504eV) + -0.6957886E-01 ( -1.893eV) + -0.7092503E-01 ( -1.930eV) + -0.7486812E-01 ( -2.037eV) + -0.8750339E-01 ( -2.381eV) + -0.1072443E+00 ( -2.918eV) + -0.1276825E+00 ( -3.474eV) + -0.1398459E+00 ( -3.805eV) + -0.1792347E+00 ( -4.877eV) + -0.1815414E+00 ( -4.940eV) + -0.1876315E+00 ( -5.106eV) + -0.1937989E+00 ( -5.274eV) + -0.3182388E+00 ( -8.660eV) + -0.3187926E+00 ( -8.675eV) + -0.4535727E+00 ( -12.342eV) + -0.4538186E+00 ( -12.349eV) + -0.4686291E+00 ( -12.752eV) + -0.4808032E+00 ( -13.083eV) + -0.5850489E+00 ( -15.920eV) + -0.5932501E+00 ( -16.143eV) + -0.5960290E+00 ( -16.219eV) + -0.5977564E+00 ( -16.266eV) + -0.6954535E+00 ( -18.924eV) + -0.6979249E+00 ( -18.992eV) + -0.8129082E+00 ( -22.121eV) + -0.8136653E+00 ( -22.141eV) + + Total PSPW energy : -0.2072962640E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602178E+01 + main loop : 0.667396E+02 + epilogue : 0.654321E-01 + total : 0.728269E+02 + cputime/step: 0.406949E+00 ( 164 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.534502E+00 0.325916E-02 + dot products : 0.165471E+02 0.100897E+00 + geodesic : 0.102761E+02 0.626591E-01 + ffm_dgemm : 0.288039E+01 0.175634E-01 + fmf_dgemm : 0.769598E+01 0.469267E-01 + m_diagonalize : 0.850732E-01 0.518739E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116283E+01 0.709046E-02 + local pseudopotentials : 0.111103E-02 0.677458E-05 + non-local pseudopotentials : 0.188416E+02 0.114888E+00 + hartree potentials : 0.339131E-01 0.206787E-03 + ion-ion interaction : 0.230805E+01 0.140735E-01 + structure factors : 0.418394E+00 0.255118E-02 + phase factors : 0.660419E-04 0.402695E-06 + masking and packing : 0.174942E+01 0.106672E-01 + queue fft : 0.248957E+02 0.151803E+00 + queue fft (serial) : 0.172119E+02 0.104951E+00 + queue fft (message passing): 0.668781E+01 0.407793E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:28 2011 <<< +warning: line search wanted E= -207.306846 found E= -207.284271 Giving up search, set alpha= 0.00 + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82598172 9.21477768 4.66771708 + 2 Si 14.0000 5.34551623 10.61326772 11.37640721 + 3 Si 14.0000 1.82979513 14.59348377 4.67012370 + 4 Si 14.0000 5.34170282 5.23456163 11.37400059 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32034029 17.47110546 16.04316165 + 7 Mg 12.0000 2.85115766 2.35693994 0.00096265 + 8 O 8.0000 1.30820406 13.84517114 1.88678902 + 9 O 8.0000 5.86329389 5.98287427 14.15733528 + 10 O 8.0000 4.14064075 10.79645869 1.80656840 + 11 O 8.0000 3.03085720 9.03158671 14.23755590 + 12 O 8.0000 1.30193020 8.46872287 1.88678902 + 13 O 8.0000 5.86956775 11.35932253 14.15733528 + 14 O 8.0000 0.62450711 16.49063232 5.58495967 + 15 O 8.0000 6.54699084 3.33741308 10.45916463 + 16 O 8.0000 3.47988055 15.87555633 5.60581703 + 17 O 8.0000 3.69161740 3.95248907 10.43830726 + 18 O 8.0000 1.89682979 12.16678067 5.58977290 + 19 O 8.0000 5.27466816 7.66126473 10.45435139 + 20 H 1.0000 4.39882422 11.20145277 3.25695723 + 21 H 1.0000 2.77267373 8.62659263 12.78716706 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.468 4.357 16.044 > + a= 5.742 b= 16.138 c= 16.690 + alpha= 74.869 beta= 86.729 gamma= 96.666 + omega= 1476.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990283852271 48.00000000000001 9.7161477285112596E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.468 4.357 16.044 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.869 beta= 86.729 gamma= 96.666 + omega= 1476.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99378268 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073015157E+03 -0.41543E-05 0.19924E-03 + 20 -0.2073015269E+03 -0.28808E-06 0.69166E-06 + 30 -0.2073015281E+03 -0.58618E-07 0.99221E-07 + 40 -0.2073015285E+03 -0.39280E-07 0.64086E-07 + 50 -0.2073015289E+03 -0.20637E-07 0.70020E-07 + 60 -0.2073015289E+03 -0.28948E-08 0.88797E-08 + 70 -0.2073015290E+03 -0.96101E-09 0.84527E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:10:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073015290E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1473227428E+02 ( -0.30692E+00/electron) + hartree energy : 0.1255733339E+03 ( 0.26161E+01/electron) + exc-corr energy : -0.5114022066E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8195522268E+02 ( -0.39026E+01/ion) + + kinetic (planewave) : 0.1453497211E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3435142393E+03 ( -0.71565E+01/electron) + V_nl (planewave) : -0.1614901331E+01 ( -0.33644E-01/electron) + V_Coul (planewave) : 0.2511466679E+03 ( 0.52322E+01/electron) + V_xc. (planewave) : -0.6609952259E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101357431E+01 + + orbital energies: + 0.2188543E+00 ( 5.955eV) + 0.1957199E+00 ( 5.326eV) + 0.1823824E+00 ( 4.963eV) + 0.1597912E+00 ( 4.348eV) + 0.1524071E+00 ( 4.147eV) + 0.1512706E+00 ( 4.116eV) + 0.1440696E+00 ( 3.920eV) + 0.1264799E+00 ( 3.442eV) + 0.1248903E+00 ( 3.398eV) + 0.1202244E+00 ( 3.271eV) + 0.8360822E-01 ( 2.275eV) + 0.7577935E-01 ( 2.062eV) + 0.7007040E-01 ( 1.907eV) + 0.5938318E-01 ( 1.616eV) + 0.4528465E-01 ( 1.232eV) + 0.4117102E-01 ( 1.120eV) + 0.3100406E-01 ( 0.844eV) + 0.2482168E-01 ( 0.675eV) + 0.1929462E-01 ( 0.525eV) + 0.1175071E-01 ( 0.320eV) + -0.2504379E-01 ( -0.681eV) + -0.3004791E-01 ( -0.818eV) + -0.5489851E-01 ( -1.494eV) + -0.6935418E-01 ( -1.887eV) + -0.7091453E-01 ( -1.930eV) + -0.7449027E-01 ( -2.027eV) + -0.8720592E-01 ( -2.373eV) + -0.1068861E+00 ( -2.909eV) + -0.1273404E+00 ( -3.465eV) + -0.1396197E+00 ( -3.799eV) + -0.1788934E+00 ( -4.868eV) + -0.1810988E+00 ( -4.928eV) + -0.1871910E+00 ( -5.094eV) + -0.1932195E+00 ( -5.258eV) + -0.3174773E+00 ( -8.639eV) + -0.3180079E+00 ( -8.654eV) + -0.4526175E+00 ( -12.316eV) + -0.4528525E+00 ( -12.323eV) + -0.4679817E+00 ( -12.735eV) + -0.4801937E+00 ( -13.067eV) + -0.5846186E+00 ( -15.908eV) + -0.5928666E+00 ( -16.133eV) + -0.5957330E+00 ( -16.211eV) + -0.5975234E+00 ( -16.260eV) + -0.6952709E+00 ( -18.919eV) + -0.6977789E+00 ( -18.988eV) + -0.8122598E+00 ( -22.103eV) + -0.8130089E+00 ( -22.123eV) + + Total PSPW energy : -0.2073015290E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52911 -0.01614 0.01273 ) + ( 0.04645 -0.01441 -0.07988 ) + ( 0.02668 -0.08788 0.03544 ) + =================================================== + |S| = 0.54664E+00 + pressure = -.169E+00 au + = -.498E+02 Mbar + = -.498E+04 GPa + = -.492E+08 atm + + + dE/da = -0.53093 + dE/db = -0.01441 + dE/dc = 0.01434 + dE/dalpha = 1.42419 + dE/dbeta = -0.15911 + dE/dgamma = 0.13070 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.605882E+01 + main loop : 0.731104E+02 + epilogue : 0.686531E-01 + total : 0.792378E+02 + cputime/step: 0.477845E+00 ( 153 evalulations, 68 linesearches) + + +Time spent doing total step + FFTs : 0.579583E+00 0.378813E-02 + dot products : 0.172315E+02 0.112624E+00 + geodesic : 0.990189E+01 0.647182E-01 + ffm_dgemm : 0.299126E+01 0.195507E-01 + fmf_dgemm : 0.716895E+01 0.468559E-01 + m_diagonalize : 0.826490E-01 0.540189E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108507E+01 0.709196E-02 + local pseudopotentials : 0.809884E-02 0.529336E-04 + non-local pseudopotentials : 0.191934E+02 0.125447E+00 + hartree potentials : 0.316832E-01 0.207080E-03 + ion-ion interaction : 0.292268E+01 0.191025E-01 + structure factors : 0.414717E+00 0.271057E-02 + phase factors : 0.662804E-04 0.433205E-06 + masking and packing : 0.178274E+01 0.116519E-01 + queue fft : 0.243524E+02 0.159166E+00 + queue fft (serial) : 0.164177E+02 0.107305E+00 + queue fft (message passing): 0.696280E+01 0.455085E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:10:47 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -207.30152896 -2.8D-03 1.42419 0.18467 0.00018 0.00140 3751.5 + ok ok + + Restricting overall step due to large component. alpha= 0.16 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:10:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99760091045050 48.00000000000001 2.3990895494989672E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.150 0.000 > + a3=< 1.547 5.053 15.823 > + reciprocal: b1=< 1.101 0.000 -0.108 > + b2=< 0.045 0.389 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.743 b= 16.150 c= 16.682 + alpha= 72.369 beta= 86.734 gamma= 96.664 + omega= 1457.7 + + density cutoff= 21.000 fft= 14x 32x 36( 3317 waves 3317 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3317 waves 3317 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00927653 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:10:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072300181E+03 -0.44948E-03 0.22141E-01 + 20 -0.2072314322E+03 -0.51719E-04 0.14666E-03 + 30 -0.2072316586E+03 -0.10070E-04 0.31687E-04 + 40 -0.2072317383E+03 -0.79400E-05 0.12496E-04 + 50 -0.2072318048E+03 -0.43701E-05 0.17317E-04 + 60 -0.2072318276E+03 -0.11790E-05 0.48369E-05 + 70 -0.2072318333E+03 -0.24188E-06 0.61786E-06 + 80 -0.2072318345E+03 -0.77027E-07 0.64708E-07 + 90 -0.2072318350E+03 -0.33089E-07 0.41953E-07 + 100 -0.2072318352E+03 -0.71988E-08 0.15121E-07 + 110 -0.2072318352E+03 -0.11471E-08 0.20388E-08 + 120 -0.2072318352E+03 -0.87523E-09 0.35556E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:12:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072318352E+03 ( -0.98682E+01/ion) + total orbital energy: -0.1426302158E+02 ( -0.29715E+00/electron) + hartree energy : 0.1235606171E+03 ( 0.25742E+01/electron) + exc-corr energy : -0.5117467666E+02 ( -0.10661E+01/electron) + ion-ion energy : -0.8437434743E+02 ( -0.40178E+01/ion) + + kinetic (planewave) : 0.1452935900E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3390399844E+03 ( -0.70633E+01/electron) + V_nl (planewave) : -0.1497033925E+01 ( -0.31188E-01/electron) + V_Coul (planewave) : 0.2471212343E+03 ( 0.51484E+01/electron) + V_xc. (planewave) : -0.6614082760E+02 ( -0.13779E+01/electron) + Virial Coefficient : -0.1098166902E+01 + + orbital energies: + 0.2256702E+00 ( 6.141eV) + 0.2033242E+00 ( 5.533eV) + 0.1905297E+00 ( 5.185eV) + 0.1672506E+00 ( 4.551eV) + 0.1597578E+00 ( 4.347eV) + 0.1585085E+00 ( 4.313eV) + 0.1525539E+00 ( 4.151eV) + 0.1357066E+00 ( 3.693eV) + 0.1306100E+00 ( 3.554eV) + 0.1265698E+00 ( 3.444eV) + 0.8852747E-01 ( 2.409eV) + 0.7815423E-01 ( 2.127eV) + 0.7535677E-01 ( 2.051eV) + 0.6843376E-01 ( 1.862eV) + 0.5055663E-01 ( 1.376eV) + 0.4743732E-01 ( 1.291eV) + 0.3656962E-01 ( 0.995eV) + 0.3266168E-01 ( 0.889eV) + 0.2446285E-01 ( 0.666eV) + 0.1504265E-01 ( 0.409eV) + -0.2483561E-01 ( -0.676eV) + -0.3009750E-01 ( -0.819eV) + -0.5062972E-01 ( -1.378eV) + -0.6667641E-01 ( -1.814eV) + -0.6798698E-01 ( -1.850eV) + -0.7345820E-01 ( -1.999eV) + -0.8372000E-01 ( -2.278eV) + -0.1043320E+00 ( -2.839eV) + -0.1237136E+00 ( -3.366eV) + -0.1380557E+00 ( -3.757eV) + -0.1746558E+00 ( -4.753eV) + -0.1771333E+00 ( -4.820eV) + -0.1820900E+00 ( -4.955eV) + -0.1856696E+00 ( -5.052eV) + -0.3118877E+00 ( -8.487eV) + -0.3123068E+00 ( -8.498eV) + -0.4441189E+00 ( -12.085eV) + -0.4443568E+00 ( -12.092eV) + -0.4597481E+00 ( -12.510eV) + -0.4723381E+00 ( -12.853eV) + -0.5805999E+00 ( -15.799eV) + -0.5889475E+00 ( -16.026eV) + -0.5951824E+00 ( -16.196eV) + -0.5981342E+00 ( -16.276eV) + -0.6954180E+00 ( -18.923eV) + -0.6982925E+00 ( -19.002eV) + -0.8070523E+00 ( -21.961eV) + -0.8077574E+00 ( -21.980eV) + + Total PSPW energy : -0.2072318352E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.540683E+01 + main loop : 0.105621E+03 + epilogue : 0.589330E-01 + total : 0.111087E+03 + cputime/step: 0.410977E+00 ( 257 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.759974E+00 0.295710E-02 + dot products : 0.292304E+02 0.113737E+00 + geodesic : 0.204854E+02 0.797098E-01 + ffm_dgemm : 0.471045E+01 0.183286E-01 + fmf_dgemm : 0.119055E+02 0.463248E-01 + m_diagonalize : 0.132107E+00 0.514033E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.161827E+01 0.629678E-02 + local pseudopotentials : 0.110221E-02 0.428875E-05 + non-local pseudopotentials : 0.299834E+02 0.116667E+00 + hartree potentials : 0.528462E-01 0.205627E-03 + ion-ion interaction : 0.346263E+01 0.134733E-01 + structure factors : 0.633123E+00 0.246351E-02 + phase factors : 0.681877E-04 0.265322E-06 + masking and packing : 0.262692E+01 0.102215E-01 + queue fft : 0.360014E+02 0.140083E+00 + queue fft (serial) : 0.244577E+02 0.951662E-01 + queue fft (message passing): 0.100770E+02 0.392102E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:12:38 2011 <<< + Line search: + step= 0.16 grad=-3.9D-01 hess= 5.0D+00 energy= -207.231835 mode=bracket + new step= 0.04 predicted energy= -207.308992 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:12:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99963342743332 48.00000000000002 3.6657256667638194E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.141 0.000 > + a3=< 1.487 4.523 15.995 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.141 c= 16.688 + alpha= 74.275 beta= 86.730 gamma= 96.665 + omega= 1472.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3369 waves 3369 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3369 waves 3369 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99729209 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:12:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072800396E+03 -0.27271E-03 0.14135E-01 + 20 -0.2072808734E+03 -0.31310E-04 0.80648E-04 + 30 -0.2072810219E+03 -0.73938E-05 0.22870E-04 + 40 -0.2072810924E+03 -0.77793E-05 0.14720E-04 + - 10 steepest descent iterations performed + 50 -0.2072811267E+03 -0.22116E-05 0.22655E-05 + 60 -0.2072811470E+03 -0.18590E-05 0.53873E-05 + 70 -0.2072811605E+03 -0.92568E-06 0.32789E-05 + 80 -0.2072811652E+03 -0.12113E-06 0.92223E-06 + 90 -0.2072811656E+03 -0.17080E-07 0.29847E-07 + 100 -0.2072811657E+03 -0.24135E-08 0.52422E-08 + 110 -0.2072811657E+03 -0.82599E-09 0.15072E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072811657E+03 ( -0.98705E+01/ion) + total orbital energy: -0.1462801300E+02 ( -0.30475E+00/electron) + hartree energy : 0.1250809794E+03 ( 0.26059E+01/electron) + exc-corr energy : -0.5114695833E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8253268127E+02 ( -0.39301E+01/ion) + + kinetic (planewave) : 0.1453190145E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3424187810E+03 ( -0.71337E+01/electron) + V_nl (planewave) : -0.1582739022E+01 ( -0.32974E-01/electron) + V_Coul (planewave) : 0.2501619589E+03 ( 0.52117E+01/electron) + V_xc. (planewave) : -0.6610746636E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100661383E+01 + + orbital energies: + 0.2205820E+00 ( 6.002eV) + 0.1979078E+00 ( 5.385eV) + 0.1844623E+00 ( 5.020eV) + 0.1617037E+00 ( 4.400eV) + 0.1548045E+00 ( 4.212eV) + 0.1534043E+00 ( 4.174eV) + 0.1456107E+00 ( 3.962eV) + 0.1283609E+00 ( 3.493eV) + 0.1257532E+00 ( 3.422eV) + 0.1212828E+00 ( 3.300eV) + 0.8455743E-01 ( 2.301eV) + 0.7640386E-01 ( 2.079eV) + 0.7148328E-01 ( 1.945eV) + 0.6179539E-01 ( 1.682eV) + 0.4653072E-01 ( 1.266eV) + 0.4263833E-01 ( 1.160eV) + 0.3238850E-01 ( 0.881eV) + 0.2702519E-01 ( 0.735eV) + 0.2033046E-01 ( 0.553eV) + 0.1222405E-01 ( 0.333eV) + -0.2532692E-01 ( -0.689eV) + -0.3020055E-01 ( -0.822eV) + -0.5406448E-01 ( -1.471eV) + -0.6909612E-01 ( -1.880eV) + -0.7072288E-01 ( -1.924eV) + -0.7343982E-01 ( -1.998eV) + -0.8671258E-01 ( -2.360eV) + -0.1063593E+00 ( -2.894eV) + -0.1262449E+00 ( -3.435eV) + -0.1390353E+00 ( -3.783eV) + -0.1781607E+00 ( -4.848eV) + -0.1799848E+00 ( -4.898eV) + -0.1861016E+00 ( -5.064eV) + -0.1920585E+00 ( -5.226eV) + -0.3164989E+00 ( -8.612eV) + -0.3170047E+00 ( -8.626eV) + -0.4509598E+00 ( -12.271eV) + -0.4511862E+00 ( -12.277eV) + -0.4662539E+00 ( -12.688eV) + -0.4785515E+00 ( -13.022eV) + -0.5838408E+00 ( -15.887eV) + -0.5921429E+00 ( -16.113eV) + -0.5954668E+00 ( -16.204eV) + -0.5974584E+00 ( -16.258eV) + -0.6952073E+00 ( -18.918eV) + -0.6977924E+00 ( -18.988eV) + -0.8113267E+00 ( -22.077eV) + -0.8120573E+00 ( -22.097eV) + + Total PSPW energy : -0.2072811657E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.608621E+01 + main loop : 0.994626E+02 + epilogue : 0.630040E-01 + total : 0.105612E+03 + cputime/step: 0.409311E+00 ( 243 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.789117E+00 0.324739E-02 + dot products : 0.251449E+02 0.103477E+00 + geodesic : 0.158692E+02 0.653055E-01 + ffm_dgemm : 0.464600E+01 0.191193E-01 + fmf_dgemm : 0.110394E+02 0.454295E-01 + m_diagonalize : 0.121875E+00 0.501541E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.171768E+01 0.706864E-02 + local pseudopotentials : 0.108314E-02 0.445735E-05 + non-local pseudopotentials : 0.274357E+02 0.112904E+00 + hartree potentials : 0.479727E-01 0.197418E-03 + ion-ion interaction : 0.316978E+01 0.130444E-01 + structure factors : 0.598631E+00 0.246350E-02 + phase factors : 0.801086E-04 0.329665E-06 + masking and packing : 0.257100E+01 0.105802E-01 + queue fft : 0.371522E+02 0.152890E+00 + queue fft (serial) : 0.256413E+02 0.105520E+00 + queue fft (message passing): 0.100319E+02 0.412836E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990090549196 48.00000000000000 9.9094508037467222E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.473 4.398 16.032 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.689 + alpha= 74.720 beta= 86.729 gamma= 96.666 + omega= 1475.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99464999 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072939299E+03 -0.16775E-04 0.74770E-03 + 20 -0.2072939821E+03 -0.18554E-05 0.66420E-05 + 30 -0.2072939897E+03 -0.25929E-06 0.13142E-05 + 40 -0.2072939910E+03 -0.85726E-07 0.12225E-06 + 50 -0.2072939917E+03 -0.54222E-07 0.11829E-06 + 60 -0.2072939920E+03 -0.16378E-07 0.71327E-07 + 70 -0.2072939921E+03 -0.35708E-08 0.14934E-07 + 80 -0.2072939921E+03 -0.14210E-08 0.15364E-08 + 90 -0.2072939921E+03 -0.97570E-09 0.19965E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072939921E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1470435443E+02 ( -0.30634E+00/electron) + hartree energy : 0.1254493250E+03 ( 0.26135E+01/electron) + exc-corr energy : -0.5114150425E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8209979517E+02 ( -0.39095E+01/ion) + + kinetic (planewave) : 0.1453366447E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3432346525E+03 ( -0.71507E+01/electron) + V_nl (planewave) : -0.1604009877E+01 ( -0.33417E-01/electron) + V_Coul (planewave) : 0.2508986501E+03 ( 0.52271E+01/electron) + V_xc. (planewave) : -0.6610098676E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101174445E+01 + + orbital energies: + 0.2192622E+00 ( 5.966eV) + 0.1964092E+00 ( 5.345eV) + 0.1828763E+00 ( 4.976eV) + 0.1603836E+00 ( 4.364eV) + 0.1530382E+00 ( 4.164eV) + 0.1518601E+00 ( 4.132eV) + 0.1444534E+00 ( 3.931eV) + 0.1269466E+00 ( 3.454eV) + 0.1249626E+00 ( 3.400eV) + 0.1204204E+00 ( 3.277eV) + 0.8381959E-01 ( 2.281eV) + 0.7592869E-01 ( 2.066eV) + 0.7037670E-01 ( 1.915eV) + 0.6010977E-01 ( 1.636eV) + 0.4564540E-01 ( 1.242eV) + 0.4166717E-01 ( 1.134eV) + 0.3146498E-01 ( 0.856eV) + 0.2532922E-01 ( 0.689eV) + 0.1951140E-01 ( 0.531eV) + 0.1197333E-01 ( 0.326eV) + -0.2502271E-01 ( -0.681eV) + -0.3004156E-01 ( -0.817eV) + -0.5468589E-01 ( -1.488eV) + -0.6920492E-01 ( -1.883eV) + -0.7078230E-01 ( -1.926eV) + -0.7421620E-01 ( -2.020eV) + -0.8709218E-01 ( -2.370eV) + -0.1067169E+00 ( -2.904eV) + -0.1269464E+00 ( -3.454eV) + -0.1394779E+00 ( -3.795eV) + -0.1786499E+00 ( -4.861eV) + -0.1807233E+00 ( -4.918eV) + -0.1868550E+00 ( -5.085eV) + -0.1929492E+00 ( -5.250eV) + -0.3173000E+00 ( -8.634eV) + -0.3178406E+00 ( -8.649eV) + -0.4522861E+00 ( -12.307eV) + -0.4525120E+00 ( -12.314eV) + -0.4675193E+00 ( -12.722eV) + -0.4797516E+00 ( -13.055eV) + -0.5844030E+00 ( -15.903eV) + -0.5926765E+00 ( -16.128eV) + -0.5956375E+00 ( -16.208eV) + -0.5974677E+00 ( -16.258eV) + -0.6951915E+00 ( -18.917eV) + -0.6977266E+00 ( -18.986eV) + -0.8120956E+00 ( -22.098eV) + -0.8128438E+00 ( -22.119eV) + + Total PSPW energy : -0.2072939921E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602491E+01 + main loop : 0.797770E+02 + epilogue : 0.591571E-01 + total : 0.858610E+02 + cputime/step: 0.407025E+00 ( 196 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.635298E+00 0.324132E-02 + dot products : 0.195301E+02 0.996432E-01 + geodesic : 0.128455E+02 0.655383E-01 + ffm_dgemm : 0.341989E+01 0.174484E-01 + fmf_dgemm : 0.917662E+01 0.468195E-01 + m_diagonalize : 0.987360E-01 0.503755E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.138364E+01 0.705938E-02 + local pseudopotentials : 0.119710E-02 0.610765E-05 + non-local pseudopotentials : 0.222346E+02 0.113442E+00 + hartree potentials : 0.395486E-01 0.201779E-03 + ion-ion interaction : 0.258371E+01 0.131822E-01 + structure factors : 0.476276E+00 0.242998E-02 + phase factors : 0.739098E-04 0.377091E-06 + masking and packing : 0.207524E+01 0.105880E-01 + queue fft : 0.297372E+02 0.151720E+00 + queue fft (serial) : 0.204479E+02 0.104326E+00 + queue fft (message passing): 0.810541E+01 0.413541E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994333332291 47.99999999999999 5.6666677089367568E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.137 0.000 > + a3=< 1.463 4.315 16.056 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.046 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.137 c= 16.690 + alpha= 75.017 beta= 86.729 gamma= 96.666 + omega= 1477.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99292212 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:15:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072979218E+03 -0.70112E-05 0.31978E-03 + 20 -0.2072979425E+03 -0.65691E-06 0.18904E-05 + 30 -0.2072979453E+03 -0.10991E-06 0.38507E-06 + 40 -0.2072979459E+03 -0.57571E-07 0.81241E-07 + 50 -0.2072979465E+03 -0.38454E-07 0.10673E-06 + 60 -0.2072979466E+03 -0.72094E-08 0.32288E-07 + 70 -0.2072979467E+03 -0.11238E-08 0.53256E-08 + 80 -0.2072979467E+03 -0.86065E-09 0.93897E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:17:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072979467E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1476007788E+02 ( -0.30750E+00/electron) + hartree energy : 0.1256856828E+03 ( 0.26185E+01/electron) + exc-corr energy : -0.5113648959E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8181051162E+02 ( -0.38957E+01/ion) + + kinetic (planewave) : 0.1453319117E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3437604532E+03 ( -0.71617E+01/electron) + V_nl (planewave) : -0.1608086669E+01 ( -0.33502E-01/electron) + V_Coul (planewave) : 0.2513713655E+03 ( 0.52369E+01/electron) + V_xc. (planewave) : -0.6609481517E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101561162E+01 + + orbital energies: + 0.2185371E+00 ( 5.947eV) + 0.1953601E+00 ( 5.316eV) + 0.1820342E+00 ( 4.953eV) + 0.1595070E+00 ( 4.340eV) + 0.1520915E+00 ( 4.139eV) + 0.1509668E+00 ( 4.108eV) + 0.1438879E+00 ( 3.915eV) + 0.1261709E+00 ( 3.433eV) + 0.1243393E+00 ( 3.383eV) + 0.1197477E+00 ( 3.259eV) + 0.8338897E-01 ( 2.269eV) + 0.7563574E-01 ( 2.058eV) + 0.6979370E-01 ( 1.899eV) + 0.5895240E-01 ( 1.604eV) + 0.4505994E-01 ( 1.226eV) + 0.4076800E-01 ( 1.109eV) + 0.3071328E-01 ( 0.836eV) + 0.2438960E-01 ( 0.664eV) + 0.1908006E-01 ( 0.519eV) + 0.1160727E-01 ( 0.316eV) + -0.2516829E-01 ( -0.685eV) + -0.3014252E-01 ( -0.820eV) + -0.5510343E-01 ( -1.499eV) + -0.6947948E-01 ( -1.891eV) + -0.7093649E-01 ( -1.930eV) + -0.7474755E-01 ( -2.034eV) + -0.8740997E-01 ( -2.379eV) + -0.1070737E+00 ( -2.914eV) + -0.1275242E+00 ( -3.470eV) + -0.1397293E+00 ( -3.802eV) + -0.1791186E+00 ( -4.874eV) + -0.1813825E+00 ( -4.936eV) + -0.1874772E+00 ( -5.102eV) + -0.1936013E+00 ( -5.268eV) + -0.3179560E+00 ( -8.652eV) + -0.3185196E+00 ( -8.667eV) + -0.4532450E+00 ( -12.334eV) + -0.4534713E+00 ( -12.340eV) + -0.4684084E+00 ( -12.746eV) + -0.4805978E+00 ( -13.078eV) + -0.5848826E+00 ( -15.916eV) + -0.5931044E+00 ( -16.139eV) + -0.5959372E+00 ( -16.216eV) + -0.5976803E+00 ( -16.264eV) + -0.6953829E+00 ( -18.922eV) + -0.6978699E+00 ( -18.990eV) + -0.8126818E+00 ( -22.114eV) + -0.8134386E+00 ( -22.135eV) + + Total PSPW energy : -0.2072979467E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600195E+01 + main loop : 0.664439E+02 + epilogue : 0.610960E-01 + total : 0.725069E+02 + cputime/step: 0.397868E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.544919E+00 0.326299E-02 + dot products : 0.164652E+02 0.985943E-01 + geodesic : 0.100764E+02 0.603378E-01 + ffm_dgemm : 0.284955E+01 0.170632E-01 + fmf_dgemm : 0.742097E+01 0.444370E-01 + m_diagonalize : 0.835085E-01 0.500051E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117751E+01 0.705096E-02 + local pseudopotentials : 0.110102E-02 0.659292E-05 + non-local pseudopotentials : 0.185481E+02 0.111066E+00 + hartree potentials : 0.333765E-01 0.199859E-03 + ion-ion interaction : 0.230287E+01 0.137896E-01 + structure factors : 0.414865E+00 0.248422E-02 + phase factors : 0.700951E-04 0.419731E-06 + masking and packing : 0.174784E+01 0.104661E-01 + queue fft : 0.251834E+02 0.150799E+00 + queue fft (serial) : 0.174028E+02 0.104209E+00 + queue fft (message passing): 0.677286E+01 0.405561E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:02 2011 <<< +warning: line search wanted E= -207.308992 found E= -207.281166 Giving up search, set alpha= 0.00 + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82667811 9.22099689 4.66594115 + 2 Si 14.0000 5.34721783 10.62817735 11.37207882 + 3 Si 14.0000 1.83049189 14.59981995 4.66834685 + 4 Si 14.0000 5.34340405 5.24935429 11.36967311 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32272430 17.49217480 16.03705769 + 7 Mg 12.0000 2.85117164 2.35699944 0.00096228 + 8 O 8.0000 1.30848832 13.84790098 1.88607115 + 9 O 8.0000 5.86540762 6.00127326 14.15194882 + 10 O 8.0000 4.14092694 10.79902887 1.80588105 + 11 O 8.0000 3.03296900 9.05014537 14.23213892 + 12 O 8.0000 1.30221443 8.47133888 1.88607115 + 13 O 8.0000 5.87168151 11.37783536 14.15194882 + 14 O 8.0000 0.62533276 16.49818477 5.58283475 + 15 O 8.0000 6.54856318 3.35098948 10.45518522 + 16 O 8.0000 3.48072314 15.88313102 5.60368418 + 17 O 8.0000 3.69317280 3.96604322 10.43433579 + 18 O 8.0000 1.89766233 12.17425152 5.58764616 + 19 O 8.0000 5.27623361 7.67492272 10.45037381 + 20 H 1.0000 4.39932529 11.20590248 3.25571805 + 21 H 1.0000 2.77457065 8.64327176 12.78230191 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.470 4.377 16.038 > + a= 5.742 b= 16.138 c= 16.690 + alpha= 74.794 beta= 86.729 gamma= 96.666 + omega= 1476.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99989562949980 47.99999999999999 1.0437050020328797E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.470 4.377 16.038 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.794 beta= 86.729 gamma= 96.666 + omega= 1476.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99421549 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072982799E+03 -0.37016E-05 0.16780E-03 + 20 -0.2072982911E+03 -0.35468E-06 0.90685E-06 + 30 -0.2072982927E+03 -0.71982E-07 0.19568E-06 + 40 -0.2072982932E+03 -0.46277E-07 0.69450E-07 + 50 -0.2072982935E+03 -0.22656E-07 0.86313E-07 + 60 -0.2072982936E+03 -0.45356E-08 0.17404E-07 + 70 -0.2072982937E+03 -0.93304E-09 0.28531E-08 + 80 -0.2072982937E+03 -0.74073E-09 0.57169E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:18:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072982937E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1471890963E+02 ( -0.30664E+00/electron) + hartree energy : 0.1255112459E+03 ( 0.26148E+01/electron) + exc-corr energy : -0.5114087094E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8202752625E+02 ( -0.39061E+01/ion) + + kinetic (planewave) : 0.1453431596E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3433752723E+03 ( -0.71537E+01/electron) + V_nl (planewave) : -0.1609029722E+01 ( -0.33521E-01/electron) + V_Coul (planewave) : 0.2510224919E+03 ( 0.52296E+01/electron) + V_xc. (planewave) : -0.6610025907E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101270054E+01 + + orbital energies: + 0.2190418E+00 ( 5.960eV) + 0.1960330E+00 ( 5.334eV) + 0.1826220E+00 ( 4.969eV) + 0.1600342E+00 ( 4.355eV) + 0.1526839E+00 ( 4.155eV) + 0.1514294E+00 ( 4.121eV) + 0.1442959E+00 ( 3.927eV) + 0.1267291E+00 ( 3.449eV) + 0.1250606E+00 ( 3.403eV) + 0.1204104E+00 ( 3.277eV) + 0.8368540E-01 ( 2.277eV) + 0.7580968E-01 ( 2.063eV) + 0.7024862E-01 ( 1.912eV) + 0.5968961E-01 ( 1.624eV) + 0.4546699E-01 ( 1.237eV) + 0.4129011E-01 ( 1.124eV) + 0.3121714E-01 ( 0.849eV) + 0.2506313E-01 ( 0.682eV) + 0.1941903E-01 ( 0.528eV) + 0.1185170E-01 ( 0.323eV) + -0.2511582E-01 ( -0.683eV) + -0.3011172E-01 ( -0.819eV) + -0.5474004E-01 ( -1.490eV) + -0.6933785E-01 ( -1.887eV) + -0.7094653E-01 ( -1.931eV) + -0.7432570E-01 ( -2.023eV) + -0.8711220E-01 ( -2.370eV) + -0.1067614E+00 ( -2.905eV) + -0.1272093E+00 ( -3.462eV) + -0.1395254E+00 ( -3.797eV) + -0.1787946E+00 ( -4.865eV) + -0.1809260E+00 ( -4.923eV) + -0.1870278E+00 ( -5.089eV) + -0.1930623E+00 ( -5.254eV) + -0.3173068E+00 ( -8.634eV) + -0.3178115E+00 ( -8.648eV) + -0.4523738E+00 ( -12.310eV) + -0.4526083E+00 ( -12.316eV) + -0.4677722E+00 ( -12.729eV) + -0.4799967E+00 ( -13.061eV) + -0.5845814E+00 ( -15.907eV) + -0.5928328E+00 ( -16.132eV) + -0.5956979E+00 ( -16.210eV) + -0.5975143E+00 ( -16.259eV) + -0.6952786E+00 ( -18.920eV) + -0.6978048E+00 ( -18.988eV) + -0.8121058E+00 ( -22.099eV) + -0.8128552E+00 ( -22.119eV) + + Total PSPW energy : -0.2072982937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52924 -0.01627 0.01291 ) + ( 0.04631 -0.01425 -0.07989 ) + ( 0.02707 -0.08800 0.03586 ) + =================================================== + |S| = 0.54683E+00 + pressure = -.169E+00 au + = -.498E+02 Mbar + = -.498E+04 GPa + = -.491E+08 atm + + + dE/da = -0.53104 + dE/db = -0.01425 + dE/dc = 0.01465 + dE/dalpha = 1.42612 + dE/dbeta = -0.16147 + dE/dgamma = 0.13244 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602021E+01 + main loop : 0.753145E+02 + epilogue : 0.620680E-01 + total : 0.813967E+02 + cputime/step: 0.453702E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.613408E+00 0.369523E-02 + dot products : 0.174401E+02 0.105061E+00 + geodesic : 0.102861E+02 0.619643E-01 + ffm_dgemm : 0.279321E+01 0.168266E-01 + fmf_dgemm : 0.752540E+01 0.453337E-01 + m_diagonalize : 0.845020E-01 0.509048E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117385E+01 0.707139E-02 + local pseudopotentials : 0.808430E-02 0.487006E-04 + non-local pseudopotentials : 0.199725E+02 0.120316E+00 + hartree potentials : 0.330811E-01 0.199283E-03 + ion-ion interaction : 0.320449E+01 0.193042E-01 + structure factors : 0.448610E+00 0.270247E-02 + phase factors : 0.727177E-04 0.438058E-06 + masking and packing : 0.176398E+01 0.106264E-01 + queue fft : 0.250033E+02 0.150622E+00 + queue fft (serial) : 0.173146E+02 0.104305E+00 + queue fft (message passing): 0.664914E+01 0.400551E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:18:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -207.29829367 3.2D-03 1.42612 0.18493 0.00016 0.00129 4208.0 + ok ok + + Limiting step in negative mode 1 eval=-1.4D+00 grad= 1.4D+00 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:18:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99910219758291 47.99999999999999 8.9780241708581343E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.705 -0.666 0.000 > + a2=< 0.000 16.147 0.000 > + a3=< 1.507 4.728 15.935 > + reciprocal: b1=< 1.101 0.000 -0.104 > + b2=< 0.045 0.389 -0.120 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.744 b= 16.147 c= 16.690 + alpha= 73.544 beta= 86.743 gamma= 96.658 + omega= 1467.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3360 waves 3360 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3360 waves 3360 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00161083 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:18:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072878502E+03 -0.10872E-03 0.52923E-02 + 20 -0.2072881688E+03 -0.10310E-04 0.27907E-04 + 30 -0.2072882132E+03 -0.17968E-05 0.60820E-05 + 40 -0.2072882253E+03 -0.11252E-05 0.16408E-05 + 50 -0.2072882355E+03 -0.69143E-06 0.25009E-05 + 60 -0.2072882388E+03 -0.15168E-06 0.66034E-06 + 70 -0.2072882395E+03 -0.27913E-07 0.97608E-07 + 80 -0.2072882396E+03 -0.72117E-08 0.59985E-08 + 90 -0.2072882397E+03 -0.31206E-08 0.33945E-08 + 100 -0.2072882397E+03 -0.77752E-09 0.13600E-08 + 110 -0.2072882397E+03 -0.66838E-09 0.70134E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:20:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072882397E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1451257590E+02 ( -0.30235E+00/electron) + hartree energy : 0.1245222666E+03 ( 0.25942E+01/electron) + exc-corr energy : -0.5115859420E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8321658061E+02 ( -0.39627E+01/ion) + + kinetic (planewave) : 0.1453516728E+03 ( 0.30282E+01/electron) + V_local (planewave) : -0.3411961515E+03 ( -0.71083E+01/electron) + V_nl (planewave) : -0.1590852855E+01 ( -0.33143E-01/electron) + V_Coul (planewave) : 0.2490445333E+03 ( 0.51884E+01/electron) + V_xc. (planewave) : -0.6612177766E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099844574E+01 + + orbital energies: + 0.2222966E+00 ( 6.049eV) + 0.1994917E+00 ( 5.428eV) + 0.1862828E+00 ( 5.069eV) + 0.1633142E+00 ( 4.444eV) + 0.1565275E+00 ( 4.259eV) + 0.1552859E+00 ( 4.226eV) + 0.1472181E+00 ( 4.006eV) + 0.1303920E+00 ( 3.548eV) + 0.1269009E+00 ( 3.453eV) + 0.1227994E+00 ( 3.342eV) + 0.8569737E-01 ( 2.332eV) + 0.7680417E-01 ( 2.090eV) + 0.7255957E-01 ( 1.974eV) + 0.6374418E-01 ( 1.735eV) + 0.4747024E-01 ( 1.292eV) + 0.4428088E-01 ( 1.205eV) + 0.3353837E-01 ( 0.913eV) + 0.2907075E-01 ( 0.791eV) + 0.2123959E-01 ( 0.578eV) + 0.1276981E-01 ( 0.347eV) + -0.2512875E-01 ( -0.684eV) + -0.3026626E-01 ( -0.824eV) + -0.5324321E-01 ( -1.449eV) + -0.6881050E-01 ( -1.872eV) + -0.6993857E-01 ( -1.903eV) + -0.7319427E-01 ( -1.992eV) + -0.8609809E-01 ( -2.343eV) + -0.1059506E+00 ( -2.883eV) + -0.1252847E+00 ( -3.409eV) + -0.1386540E+00 ( -3.773eV) + -0.1772322E+00 ( -4.823eV) + -0.1788615E+00 ( -4.867eV) + -0.1846628E+00 ( -5.025eV) + -0.1902099E+00 ( -5.176eV) + -0.3144371E+00 ( -8.556eV) + -0.3149967E+00 ( -8.572eV) + -0.4484828E+00 ( -12.204eV) + -0.4486896E+00 ( -12.210eV) + -0.4642189E+00 ( -12.632eV) + -0.4766189E+00 ( -12.970eV) + -0.5827051E+00 ( -15.856eV) + -0.5909657E+00 ( -16.081eV) + -0.5950749E+00 ( -16.193eV) + -0.5974655E+00 ( -16.258eV) + -0.6950795E+00 ( -18.914eV) + -0.6977737E+00 ( -18.988eV) + -0.8096057E+00 ( -22.031eV) + -0.8103223E+00 ( -22.050eV) + + Total PSPW energy : -0.2072882397E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601284E+01 + main loop : 0.944311E+02 + epilogue : 0.610380E-01 + total : 0.100505E+03 + cputime/step: 0.407030E+00 ( 232 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.750973E+00 0.323695E-02 + dot products : 0.231467E+02 0.997701E-01 + geodesic : 0.158203E+02 0.681908E-01 + ffm_dgemm : 0.392312E+01 0.169100E-01 + fmf_dgemm : 0.108800E+02 0.468963E-01 + m_diagonalize : 0.117252E+00 0.505398E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.163898E+01 0.706456E-02 + local pseudopotentials : 0.106883E-02 0.460703E-05 + non-local pseudopotentials : 0.259522E+02 0.111863E+00 + hartree potentials : 0.456831E-01 0.196910E-03 + ion-ion interaction : 0.315827E+01 0.136132E-01 + structure factors : 0.560347E+00 0.241529E-02 + phase factors : 0.720024E-04 0.310355E-06 + masking and packing : 0.243641E+01 0.105018E-01 + queue fft : 0.350981E+02 0.151285E+00 + queue fft (serial) : 0.242333E+02 0.104454E+00 + queue fft (message passing): 0.947194E+01 0.408273E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:20:04 2011 <<< + Line search: + step= 0.24 grad=-1.3D-01 hess= 7.2D-01 energy= -207.288240 mode=bracket + new step= 0.09 predicted energy= -207.304379 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:20:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981544187741 47.99999999999999 1.8455812259077220E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.142 0.000 > + a3=< 1.484 4.511 16.000 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.142 c= 16.690 + alpha= 74.319 beta= 86.734 gamma= 96.663 + omega= 1473.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99697391 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:20:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072849769E+03 -0.41373E-04 0.21582E-02 + 20 -0.2072850937E+03 -0.37528E-05 0.79926E-05 + 30 -0.2072851116E+03 -0.91052E-06 0.21906E-05 + 40 -0.2072851197E+03 -0.88431E-06 0.15400E-05 + 50 -0.2072851263E+03 -0.32295E-06 0.16667E-05 + 60 -0.2072851275E+03 -0.45658E-07 0.15861E-06 + 70 -0.2072851277E+03 -0.95243E-08 0.20447E-07 + 80 -0.2072851277E+03 -0.21208E-08 0.17083E-08 + 90 -0.2072851278E+03 -0.93793E-09 0.58260E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:21:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072851278E+03 ( -0.98707E+01/ion) + total orbital energy: -0.1464158222E+02 ( -0.30503E+00/electron) + hartree energy : 0.1251224963E+03 ( 0.26067E+01/electron) + exc-corr energy : -0.5114516153E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8248110485E+02 ( -0.39277E+01/ion) + + kinetic (planewave) : 0.1453179910E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3425114864E+03 ( -0.71357E+01/electron) + V_nl (planewave) : -0.1587862330E+01 ( -0.33080E-01/electron) + V_Coul (planewave) : 0.2502449927E+03 ( 0.52134E+01/electron) + V_xc. (planewave) : -0.6610521719E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100755468E+01 + + orbital energies: + 0.2204033E+00 ( 5.998eV) + 0.1976258E+00 ( 5.378eV) + 0.1841994E+00 ( 5.012eV) + 0.1615169E+00 ( 4.395eV) + 0.1544920E+00 ( 4.204eV) + 0.1532097E+00 ( 4.169eV) + 0.1452450E+00 ( 3.952eV) + 0.1280739E+00 ( 3.485eV) + 0.1255334E+00 ( 3.416eV) + 0.1211344E+00 ( 3.296eV) + 0.8441302E-01 ( 2.297eV) + 0.7623140E-01 ( 2.074eV) + 0.7125056E-01 ( 1.939eV) + 0.6154343E-01 ( 1.675eV) + 0.4636231E-01 ( 1.262eV) + 0.4247155E-01 ( 1.156eV) + 0.3218108E-01 ( 0.876eV) + 0.2673619E-01 ( 0.728eV) + 0.2013206E-01 ( 0.548eV) + 0.1208058E-01 ( 0.329eV) + -0.2543979E-01 ( -0.692eV) + -0.3028633E-01 ( -0.824eV) + -0.5411225E-01 ( -1.472eV) + -0.6918882E-01 ( -1.883eV) + -0.7076884E-01 ( -1.926eV) + -0.7345803E-01 ( -1.999eV) + -0.8678643E-01 ( -2.362eV) + -0.1063854E+00 ( -2.895eV) + -0.1263214E+00 ( -3.437eV) + -0.1390999E+00 ( -3.785eV) + -0.1782746E+00 ( -4.851eV) + -0.1800992E+00 ( -4.901eV) + -0.1861885E+00 ( -5.066eV) + -0.1922023E+00 ( -5.230eV) + -0.3165301E+00 ( -8.613eV) + -0.3170479E+00 ( -8.627eV) + -0.4511353E+00 ( -12.276eV) + -0.4513555E+00 ( -12.282eV) + -0.4664639E+00 ( -12.693eV) + -0.4787544E+00 ( -13.028eV) + -0.5839292E+00 ( -15.890eV) + -0.5922277E+00 ( -16.115eV) + -0.5955312E+00 ( -16.205eV) + -0.5975074E+00 ( -16.259eV) + -0.6952234E+00 ( -18.918eV) + -0.6978005E+00 ( -18.988eV) + -0.8113883E+00 ( -22.079eV) + -0.8121204E+00 ( -22.099eV) + + Total PSPW energy : -0.2072851278E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598478E+01 + main loop : 0.835956E+02 + epilogue : 0.636702E-01 + total : 0.896440E+02 + cputime/step: 0.407783E+00 ( 205 evalulations, 87 linesearches) + + +Time spent doing total step + FFTs : 0.662789E+00 0.323312E-02 + dot products : 0.210801E+02 0.102830E+00 + geodesic : 0.134963E+02 0.658357E-01 + ffm_dgemm : 0.345154E+01 0.168368E-01 + fmf_dgemm : 0.949184E+01 0.463017E-01 + m_diagonalize : 0.101226E+00 0.493786E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144666E+01 0.705687E-02 + local pseudopotentials : 0.109601E-02 0.534639E-05 + non-local pseudopotentials : 0.237635E+02 0.115919E+00 + hartree potentials : 0.421419E-01 0.205570E-03 + ion-ion interaction : 0.258163E+01 0.125933E-01 + structure factors : 0.486983E+00 0.237553E-02 + phase factors : 0.717640E-04 0.350068E-06 + masking and packing : 0.217017E+01 0.105862E-01 + queue fft : 0.311287E+02 0.151848E+00 + queue fft (serial) : 0.214118E+02 0.104448E+00 + queue fft (message passing): 0.843794E+01 0.411607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:21:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:21:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994477173676 48.00000000000000 5.5228263242668163E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.474 4.411 16.029 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.690 + alpha= 74.676 beta= 86.730 gamma= 96.665 + omega= 1475.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99489866 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:21:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072961055E+03 -0.10973E-04 0.47344E-03 + 20 -0.2072961402E+03 -0.12514E-05 0.47503E-05 + 30 -0.2072961452E+03 -0.15430E-06 0.91249E-06 + 40 -0.2072961458E+03 -0.32254E-07 0.54523E-07 + 50 -0.2072961461E+03 -0.17723E-07 0.23095E-07 + 60 -0.2072961462E+03 -0.57125E-08 0.19322E-07 + 70 -0.2072961462E+03 -0.12907E-08 0.59752E-08 + 80 -0.2072961462E+03 -0.90549E-09 0.55725E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072961462E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469883827E+02 ( -0.30623E+00/electron) + hartree energy : 0.1254159278E+03 ( 0.26128E+01/electron) + exc-corr energy : -0.5114229482E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8214106110E+02 ( -0.39115E+01/ion) + + kinetic (planewave) : 0.1453412981E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3431635713E+03 ( -0.71492E+01/electron) + V_nl (planewave) : -0.1606444867E+01 ( -0.33468E-01/electron) + V_Coul (planewave) : 0.2508318556E+03 ( 0.52257E+01/electron) + V_xc. (planewave) : -0.6610197581E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101133253E+01 + + orbital energies: + 0.2193263E+00 ( 5.968eV) + 0.1965859E+00 ( 5.349eV) + 0.1830056E+00 ( 4.980eV) + 0.1604453E+00 ( 4.366eV) + 0.1532435E+00 ( 4.170eV) + 0.1519546E+00 ( 4.135eV) + 0.1444360E+00 ( 3.930eV) + 0.1270605E+00 ( 3.458eV) + 0.1248876E+00 ( 3.398eV) + 0.1204241E+00 ( 3.277eV) + 0.8388187E-01 ( 2.283eV) + 0.7594939E-01 ( 2.067eV) + 0.7043079E-01 ( 1.917eV) + 0.6032599E-01 ( 1.642eV) + 0.4565414E-01 ( 1.242eV) + 0.4175231E-01 ( 1.136eV) + 0.3153312E-01 ( 0.858eV) + 0.2549919E-01 ( 0.694eV) + 0.1953918E-01 ( 0.532eV) + 0.1193146E-01 ( 0.325eV) + -0.2505271E-01 ( -0.682eV) + -0.3009652E-01 ( -0.819eV) + -0.5462984E-01 ( -1.487eV) + -0.6917999E-01 ( -1.882eV) + -0.7076281E-01 ( -1.926eV) + -0.7417887E-01 ( -2.019eV) + -0.8705610E-01 ( -2.369eV) + -0.1066986E+00 ( -2.903eV) + -0.1269060E+00 ( -3.453eV) + -0.1394884E+00 ( -3.796eV) + -0.1786067E+00 ( -4.860eV) + -0.1806514E+00 ( -4.916eV) + -0.1867831E+00 ( -5.083eV) + -0.1929124E+00 ( -5.249eV) + -0.3172122E+00 ( -8.632eV) + -0.3177663E+00 ( -8.647eV) + -0.4522012E+00 ( -12.305eV) + -0.4524192E+00 ( -12.311eV) + -0.4673712E+00 ( -12.718eV) + -0.4796118E+00 ( -13.051eV) + -0.5843202E+00 ( -15.900eV) + -0.5926058E+00 ( -16.126eV) + -0.5956276E+00 ( -16.208eV) + -0.5974603E+00 ( -16.258eV) + -0.6951654E+00 ( -18.917eV) + -0.6977053E+00 ( -18.986eV) + -0.8120353E+00 ( -22.097eV) + -0.8127807E+00 ( -22.117eV) + + Total PSPW energy : -0.2072961462E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598841E+01 + main loop : 0.677178E+02 + epilogue : 0.608521E-01 + total : 0.737670E+02 + cputime/step: 0.407938E+00 ( 166 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.539791E+00 0.325175E-02 + dot products : 0.163113E+02 0.982608E-01 + geodesic : 0.104590E+02 0.630057E-01 + ffm_dgemm : 0.294353E+01 0.177321E-01 + fmf_dgemm : 0.778737E+01 0.469119E-01 + m_diagonalize : 0.850236E-01 0.512191E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117303E+01 0.706642E-02 + local pseudopotentials : 0.111604E-02 0.672312E-05 + non-local pseudopotentials : 0.188871E+02 0.113778E+00 + hartree potentials : 0.334036E-01 0.201227E-03 + ion-ion interaction : 0.230155E+01 0.138647E-01 + structure factors : 0.414781E+00 0.249868E-02 + phase factors : 0.760555E-04 0.458166E-06 + masking and packing : 0.180294E+01 0.108611E-01 + queue fft : 0.255363E+02 0.153833E+00 + queue fft (serial) : 0.175018E+02 0.105433E+00 + queue fft (message passing): 0.702387E+01 0.423125E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990082236663 48.00000000000000 9.9177633366309692E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.467 4.344 16.047 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.138 c= 16.690 + alpha= 74.913 beta= 86.728 gamma= 96.667 + omega= 1477.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99353666 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072981559E+03 -0.50742E-05 0.20778E-03 + 20 -0.2072981707E+03 -0.46874E-06 0.13856E-05 + 30 -0.2072981728E+03 -0.94105E-07 0.28263E-06 + 40 -0.2072981735E+03 -0.60190E-07 0.86002E-07 + 50 -0.2072981740E+03 -0.33219E-07 0.11790E-06 + 60 -0.2072981741E+03 -0.54254E-08 0.24382E-07 + 70 -0.2072981742E+03 -0.76372E-09 0.33318E-08 + 80 -0.2072981742E+03 -0.57678E-09 0.52080E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072981742E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1473931885E+02 ( -0.30707E+00/electron) + hartree energy : 0.1256039186E+03 ( 0.26167E+01/electron) + exc-corr energy : -0.5113899545E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8191389792E+02 ( -0.39007E+01/ion) + + kinetic (planewave) : 0.1453394442E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3435800420E+03 ( -0.71579E+01/electron) + V_nl (planewave) : -0.1608601612E+01 ( -0.33513E-01/electron) + V_Coul (planewave) : 0.2512078372E+03 ( 0.52335E+01/electron) + V_xc. (planewave) : -0.6609795666E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101413067E+01 + + orbital energies: + 0.2187838E+00 ( 5.953eV) + 0.1956449E+00 ( 5.324eV) + 0.1823054E+00 ( 4.961eV) + 0.1597442E+00 ( 4.347eV) + 0.1523711E+00 ( 4.146eV) + 0.1512451E+00 ( 4.116eV) + 0.1441559E+00 ( 3.923eV) + 0.1264783E+00 ( 3.442eV) + 0.1246576E+00 ( 3.392eV) + 0.1200900E+00 ( 3.268eV) + 0.8354540E-01 ( 2.273eV) + 0.7575456E-01 ( 2.061eV) + 0.7003198E-01 ( 1.906eV) + 0.5927643E-01 ( 1.613eV) + 0.4522463E-01 ( 1.231eV) + 0.4104013E-01 ( 1.117eV) + 0.3094616E-01 ( 0.842eV) + 0.2470443E-01 ( 0.672eV) + 0.1925846E-01 ( 0.524eV) + 0.1173176E-01 ( 0.319eV) + -0.2506547E-01 ( -0.682eV) + -0.3005856E-01 ( -0.818eV) + -0.5494857E-01 ( -1.495eV) + -0.6938044E-01 ( -1.888eV) + -0.7092425E-01 ( -1.930eV) + -0.7454560E-01 ( -2.029eV) + -0.8727235E-01 ( -2.375eV) + -0.1069516E+00 ( -2.910eV) + -0.1273914E+00 ( -3.467eV) + -0.1396412E+00 ( -3.800eV) + -0.1789444E+00 ( -4.869eV) + -0.1811863E+00 ( -4.930eV) + -0.1872461E+00 ( -5.095eV) + -0.1933281E+00 ( -5.261eV) + -0.3175994E+00 ( -8.642eV) + -0.3181442E+00 ( -8.657eV) + -0.4527942E+00 ( -12.321eV) + -0.4530196E+00 ( -12.327eV) + -0.4681184E+00 ( -12.738eV) + -0.4803244E+00 ( -13.070eV) + -0.5847282E+00 ( -15.911eV) + -0.5929680E+00 ( -16.136eV) + -0.5958095E+00 ( -16.213eV) + -0.5975855E+00 ( -16.261eV) + -0.6953221E+00 ( -18.921eV) + -0.6978256E+00 ( -18.989eV) + -0.8123857E+00 ( -22.106eV) + -0.8131407E+00 ( -22.127eV) + + Total PSPW energy : -0.2072981742E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601892E+01 + main loop : 0.684115E+02 + epilogue : 0.648880E-01 + total : 0.744953E+02 + cputime/step: 0.417143E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.535171E+00 0.326324E-02 + dot products : 0.171799E+02 0.104755E+00 + geodesic : 0.106885E+02 0.651736E-01 + ffm_dgemm : 0.293395E+01 0.178899E-01 + fmf_dgemm : 0.784051E+01 0.478080E-01 + m_diagonalize : 0.824831E-01 0.502945E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115792E+01 0.706048E-02 + local pseudopotentials : 0.107312E-02 0.654343E-05 + non-local pseudopotentials : 0.196518E+02 0.119828E+00 + hartree potentials : 0.342829E-01 0.209042E-03 + ion-ion interaction : 0.229857E+01 0.140157E-01 + structure factors : 0.416997E+00 0.254267E-02 + phase factors : 0.669956E-04 0.408510E-06 + masking and packing : 0.181001E+01 0.110366E-01 + queue fft : 0.253532E+02 0.154593E+00 + queue fft (serial) : 0.172418E+02 0.105133E+00 + queue fft (message passing): 0.706279E+01 0.430658E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981462973171 48.00000000000001 1.8537026829079650E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.474 4.411 16.029 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.690 + alpha= 74.676 beta= 86.730 gamma= 96.665 + omega= 1475.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99489975 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072961287E+03 -0.49302E-05 0.19319E-03 + 20 -0.2072961433E+03 -0.45315E-06 0.13736E-05 + 30 -0.2072961453E+03 -0.86353E-07 0.26965E-06 + 40 -0.2072961459E+03 -0.52044E-07 0.74513E-07 + 50 -0.2072961463E+03 -0.31719E-07 0.10561E-06 + 60 -0.2072961465E+03 -0.58305E-08 0.25823E-07 + 70 -0.2072961465E+03 -0.82383E-09 0.36773E-08 + 80 -0.2072961465E+03 -0.62566E-09 0.55863E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072961465E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469898422E+02 ( -0.30623E+00/electron) + hartree energy : 0.1254157026E+03 ( 0.26128E+01/electron) + exc-corr energy : -0.5114228986E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8214113824E+02 ( -0.39115E+01/ion) + + kinetic (planewave) : 0.1453412989E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3431632549E+03 ( -0.71492E+01/electron) + V_nl (planewave) : -0.1606465015E+01 ( -0.33468E-01/electron) + V_Coul (planewave) : 0.2508314052E+03 ( 0.52257E+01/electron) + V_xc. (planewave) : -0.6610196844E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101134257E+01 + + orbital energies: + 0.2193283E+00 ( 5.968eV) + 0.1965793E+00 ( 5.349eV) + 0.1830039E+00 ( 4.980eV) + 0.1604458E+00 ( 4.366eV) + 0.1532484E+00 ( 4.170eV) + 0.1519588E+00 ( 4.135eV) + 0.1444313E+00 ( 3.930eV) + 0.1270548E+00 ( 3.457eV) + 0.1248918E+00 ( 3.399eV) + 0.1204281E+00 ( 3.277eV) + 0.8387809E-01 ( 2.282eV) + 0.7594509E-01 ( 2.067eV) + 0.7042633E-01 ( 1.916eV) + 0.6031936E-01 ( 1.641eV) + 0.4565112E-01 ( 1.242eV) + 0.4174725E-01 ( 1.136eV) + 0.3152871E-01 ( 0.858eV) + 0.2549309E-01 ( 0.694eV) + 0.1953358E-01 ( 0.532eV) + 0.1192616E-01 ( 0.325eV) + -0.2505507E-01 ( -0.682eV) + -0.3009900E-01 ( -0.819eV) + -0.5463307E-01 ( -1.487eV) + -0.6918207E-01 ( -1.883eV) + -0.7076517E-01 ( -1.926eV) + -0.7418055E-01 ( -2.019eV) + -0.8705537E-01 ( -2.369eV) + -0.1066983E+00 ( -2.903eV) + -0.1269053E+00 ( -3.453eV) + -0.1394859E+00 ( -3.796eV) + -0.1786067E+00 ( -4.860eV) + -0.1806523E+00 ( -4.916eV) + -0.1867870E+00 ( -5.083eV) + -0.1929168E+00 ( -5.250eV) + -0.3172065E+00 ( -8.632eV) + -0.3177606E+00 ( -8.647eV) + -0.4521959E+00 ( -12.305eV) + -0.4524140E+00 ( -12.311eV) + -0.4673751E+00 ( -12.718eV) + -0.4796158E+00 ( -13.051eV) + -0.5843238E+00 ( -15.900eV) + -0.5926098E+00 ( -16.126eV) + -0.5956345E+00 ( -16.208eV) + -0.5974667E+00 ( -16.258eV) + -0.6951703E+00 ( -18.917eV) + -0.6977101E+00 ( -18.986eV) + -0.8120302E+00 ( -22.097eV) + -0.8127756E+00 ( -22.117eV) + + Total PSPW energy : -0.2072961465E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601407E+01 + main loop : 0.654430E+02 + epilogue : 0.624290E-01 + total : 0.715195E+02 + cputime/step: 0.399043E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.530928E+00 0.323737E-02 + dot products : 0.157133E+02 0.958126E-01 + geodesic : 0.101774E+02 0.620575E-01 + ffm_dgemm : 0.274183E+01 0.167185E-01 + fmf_dgemm : 0.756591E+01 0.461336E-01 + m_diagonalize : 0.827572E-01 0.504617E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115733E+01 0.705692E-02 + local pseudopotentials : 0.116396E-02 0.709731E-05 + non-local pseudopotentials : 0.183087E+02 0.111638E+00 + hartree potentials : 0.330737E-01 0.201669E-03 + ion-ion interaction : 0.229441E+01 0.139903E-01 + structure factors : 0.407093E+00 0.248227E-02 + phase factors : 0.681877E-04 0.415779E-06 + masking and packing : 0.169759E+01 0.103511E-01 + queue fft : 0.245399E+02 0.149633E+00 + queue fft (serial) : 0.170176E+02 0.103766E+00 + queue fft (message passing): 0.655377E+01 0.399620E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.474 4.411 16.029 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.690 + alpha= 74.676 beta= 86.730 gamma= 96.665 + omega= 1475.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99490195 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072961471E+03 -0.65667E-09 0.40971E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072961471E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469885658E+02 ( -0.30623E+00/electron) + hartree energy : 0.1254156859E+03 ( 0.26128E+01/electron) + exc-corr energy : -0.5114232039E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8214129252E+02 ( -0.39115E+01/ion) + + kinetic (planewave) : 0.1453414552E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3431632088E+03 ( -0.71492E+01/electron) + V_nl (planewave) : -0.1606466463E+01 ( -0.33468E-01/electron) + V_Coul (planewave) : 0.2508313718E+03 ( 0.52257E+01/electron) + V_xc. (planewave) : -0.6610200827E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101133270E+01 + + orbital energies: + 0.2193295E+00 ( 5.968eV) + 0.1965805E+00 ( 5.349eV) + 0.1830050E+00 ( 4.980eV) + 0.1604471E+00 ( 4.366eV) + 0.1532499E+00 ( 4.170eV) + 0.1519602E+00 ( 4.135eV) + 0.1444322E+00 ( 3.930eV) + 0.1270556E+00 ( 3.457eV) + 0.1248935E+00 ( 3.399eV) + 0.1204297E+00 ( 3.277eV) + 0.8387952E-01 ( 2.282eV) + 0.7594655E-01 ( 2.067eV) + 0.7042794E-01 ( 1.916eV) + 0.6032045E-01 ( 1.641eV) + 0.4565265E-01 ( 1.242eV) + 0.4174883E-01 ( 1.136eV) + 0.3153000E-01 ( 0.858eV) + 0.2549424E-01 ( 0.694eV) + 0.1953510E-01 ( 0.532eV) + 0.1192721E-01 ( 0.325eV) + -0.2505400E-01 ( -0.682eV) + -0.3009808E-01 ( -0.819eV) + -0.5463195E-01 ( -1.487eV) + -0.6918107E-01 ( -1.883eV) + -0.7076419E-01 ( -1.926eV) + -0.7417921E-01 ( -2.019eV) + -0.8705393E-01 ( -2.369eV) + -0.1066970E+00 ( -2.903eV) + -0.1269042E+00 ( -3.453eV) + -0.1394850E+00 ( -3.796eV) + -0.1786055E+00 ( -4.860eV) + -0.1806512E+00 ( -4.916eV) + -0.1867853E+00 ( -5.083eV) + -0.1929152E+00 ( -5.250eV) + -0.3172044E+00 ( -8.632eV) + -0.3177585E+00 ( -8.647eV) + -0.4521939E+00 ( -12.305eV) + -0.4524119E+00 ( -12.311eV) + -0.4673745E+00 ( -12.718eV) + -0.4796154E+00 ( -13.051eV) + -0.5843229E+00 ( -15.900eV) + -0.5926087E+00 ( -16.126eV) + -0.5956325E+00 ( -16.208eV) + -0.5974650E+00 ( -16.258eV) + -0.6951694E+00 ( -18.917eV) + -0.6977092E+00 ( -18.986eV) + -0.8120282E+00 ( -22.097eV) + -0.8127737E+00 ( -22.117eV) + + Total PSPW energy : -0.2072961471E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.594651E+01 + main loop : 0.183619E+01 + epilogue : 0.627871E-01 + total : 0.784548E+01 + cputime/step: 0.459047E+00 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.199699E-01 0.499249E-02 + dot products : 0.355651E+00 0.889128E-01 + geodesic : 0.947795E-01 0.236949E-01 + ffm_dgemm : 0.428529E-01 0.107132E-01 + fmf_dgemm : 0.848587E-01 0.212147E-01 + m_diagonalize : 0.250196E-02 0.625491E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282531E-01 0.706327E-02 + local pseudopotentials : 0.108194E-02 0.270486E-03 + non-local pseudopotentials : 0.554735E+00 0.138684E+00 + hartree potentials : 0.803471E-03 0.200868E-03 + ion-ion interaction : 0.286979E+00 0.717447E-01 + structure factors : 0.334635E-01 0.836587E-02 + phase factors : 0.762939E-04 0.190735E-04 + masking and packing : 0.573339E-01 0.143335E-01 + queue fft : 0.580031E+00 0.145008E+00 + queue fft (serial) : 0.413626E+00 0.103407E+00 + queue fft (message passing): 0.143802E+00 0.359506E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:21 2011 <<< +warning: line search wanted E= -207.304379 found E= -207.285128 Giving up search, set alpha= 0.01 + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82719693 9.22607291 4.66457113 + 2 Si 14.0000 5.34849282 10.64025406 11.36873974 + 3 Si 14.0000 1.83101102 14.60503568 4.66697613 + 4 Si 14.0000 5.34467874 5.26129129 11.36633475 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32448465 17.50924318 16.03234888 + 7 Mg 12.0000 2.85120511 2.35708378 0.00096200 + 8 O 8.0000 1.30870471 13.85021559 1.88551736 + 9 O 8.0000 5.86698504 6.01611137 14.14779352 + 10 O 8.0000 4.14116792 10.80120585 1.80535080 + 11 O 8.0000 3.03452183 9.06512112 14.22796007 + 12 O 8.0000 1.30243075 8.47351631 1.88551736 + 13 O 8.0000 5.87325900 11.39281066 14.14779352 + 14 O 8.0000 0.62593529 16.50438494 5.58119552 + 15 O 8.0000 6.54975447 3.36194202 10.45211536 + 16 O 8.0000 3.48136129 15.88936033 5.60203882 + 17 O 8.0000 3.69432846 3.97696663 10.43127206 + 18 O 8.0000 1.89828025 12.18035675 5.58600551 + 19 O 8.0000 5.27740950 7.68597021 10.44730537 + 20 H 1.0000 4.39972387 11.20959150 3.25476211 + 21 H 1.0000 2.77596588 8.65673547 12.77854877 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.472 4.394 16.033 > + a= 5.742 b= 16.139 c= 16.690 + alpha= 74.735 beta= 86.730 gamma= 96.665 + omega= 1475.9 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994116820383 47.99999999999999 5.8831796174274587E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.472 4.394 16.033 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.690 + alpha= 74.735 beta= 86.730 gamma= 96.665 + omega= 1475.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99455653 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072982285E+03 -0.60815E-06 0.20556E-04 + 20 -0.2072982303E+03 -0.61436E-07 0.24885E-06 + 30 -0.2072982306E+03 -0.76763E-08 0.41241E-07 + 40 -0.2072982306E+03 -0.90633E-09 0.30686E-08 + 50 -0.2072982306E+03 -0.74658E-09 0.77663E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:26:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072982306E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1470841034E+02 ( -0.30643E+00/electron) + hartree energy : 0.1254651396E+03 ( 0.26139E+01/electron) + exc-corr energy : -0.5114186531E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8208430536E+02 ( -0.39088E+01/ion) + + kinetic (planewave) : 0.1453440703E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3432734894E+03 ( -0.71515E+01/electron) + V_nl (planewave) : -0.1607780462E+01 ( -0.33495E-01/electron) + V_Coul (planewave) : 0.2509302792E+03 ( 0.52277E+01/electron) + V_xc. (planewave) : -0.6610148998E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101197182E+01 + + orbital energies: + 0.2191276E+00 ( 5.963eV) + 0.1962302E+00 ( 5.340eV) + 0.1827792E+00 ( 4.974eV) + 0.1601298E+00 ( 4.357eV) + 0.1527481E+00 ( 4.157eV) + 0.1515556E+00 ( 4.124eV) + 0.1444626E+00 ( 3.931eV) + 0.1269215E+00 ( 3.454eV) + 0.1252018E+00 ( 3.407eV) + 0.1206156E+00 ( 3.282eV) + 0.8375988E-01 ( 2.279eV) + 0.7584211E-01 ( 2.064eV) + 0.7035295E-01 ( 1.914eV) + 0.5987532E-01 ( 1.629eV) + 0.4555665E-01 ( 1.240eV) + 0.4151652E-01 ( 1.130eV) + 0.3132799E-01 ( 0.852eV) + 0.2523603E-01 ( 0.687eV) + 0.1951666E-01 ( 0.531eV) + 0.1197215E-01 ( 0.326eV) + -0.2510541E-01 ( -0.683eV) + -0.3010009E-01 ( -0.819eV) + -0.5467299E-01 ( -1.488eV) + -0.6931381E-01 ( -1.886eV) + -0.7090843E-01 ( -1.930eV) + -0.7422649E-01 ( -2.020eV) + -0.8704209E-01 ( -2.369eV) + -0.1067310E+00 ( -2.904eV) + -0.1271542E+00 ( -3.460eV) + -0.1395213E+00 ( -3.797eV) + -0.1786986E+00 ( -4.863eV) + -0.1808185E+00 ( -4.920eV) + -0.1868747E+00 ( -5.085eV) + -0.1928875E+00 ( -5.249eV) + -0.3171164E+00 ( -8.629eV) + -0.3176539E+00 ( -8.644eV) + -0.4521752E+00 ( -12.304eV) + -0.4524049E+00 ( -12.311eV) + -0.4675999E+00 ( -12.724eV) + -0.4798353E+00 ( -13.057eV) + -0.5845035E+00 ( -15.905eV) + -0.5927507E+00 ( -16.130eV) + -0.5956158E+00 ( -16.208eV) + -0.5974611E+00 ( -16.258eV) + -0.6952612E+00 ( -18.919eV) + -0.6977963E+00 ( -18.988eV) + -0.8119784E+00 ( -22.095eV) + -0.8127257E+00 ( -22.116eV) + + Total PSPW energy : -0.2072982306E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52828 -0.01606 0.01297 ) + ( 0.04674 -0.01462 -0.07928 ) + ( 0.02712 -0.08747 0.03612 ) + =================================================== + |S| = 0.54579E+00 + pressure = -.169E+00 au + = -.497E+02 Mbar + = -.497E+04 GPa + = -.491E+08 atm + + + dE/da = -0.53014 + dE/db = -0.01462 + dE/dc = 0.01497 + dE/dalpha = 1.41760 + dE/dbeta = -0.16187 + dE/dgamma = 0.12959 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599393E+01 + main loop : 0.469738E+02 + epilogue : 0.626202E-01 + total : 0.530303E+02 + cputime/step: 0.484266E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.389752E+00 0.401807E-02 + dot products : 0.100521E+02 0.103630E+00 + geodesic : 0.545820E+01 0.562701E-01 + ffm_dgemm : 0.159690E+01 0.164629E-01 + fmf_dgemm : 0.432512E+01 0.445889E-01 + m_diagonalize : 0.478103E-01 0.492890E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.684088E+00 0.705246E-02 + local pseudopotentials : 0.797796E-02 0.822470E-04 + non-local pseudopotentials : 0.120025E+02 0.123737E+00 + hartree potentials : 0.195031E-01 0.201063E-03 + ion-ion interaction : 0.233354E+01 0.240572E-01 + structure factors : 0.280068E+00 0.288730E-02 + phase factors : 0.681877E-04 0.702966E-06 + masking and packing : 0.102397E+01 0.105564E-01 + queue fft : 0.145807E+02 0.150316E+00 + queue fft (serial) : 0.101126E+02 0.104254E+00 + queue fft (message passing): 0.388720E+01 0.400742E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:26:14 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -207.29823061 6.3D-05 1.41760 0.18392 0.00013 0.00104 4678.9 + ok ok + + Restricting overall step due to large component. alpha= 0.27 + Restricting overall step due to uphill motion. alpha= 0.07 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:26:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99941369667216 47.99999999999999 5.8630332784304073E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.142 0.000 > + a3=< 1.491 4.568 15.979 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.116 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.142 c= 16.686 + alpha= 74.110 beta= 86.734 gamma= 96.664 + omega= 1471.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3365 waves 3365 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3365 waves 3365 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99840959 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:26:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072806869E+03 -0.31794E-04 0.13559E-02 + 20 -0.2072807886E+03 -0.36304E-05 0.12866E-04 + 30 -0.2072808031E+03 -0.46298E-06 0.23233E-05 + 40 -0.2072808053E+03 -0.14425E-06 0.20479E-06 + 50 -0.2072808066E+03 -0.10288E-06 0.22020E-06 + 60 -0.2072808072E+03 -0.34105E-07 0.15354E-06 + 70 -0.2072808074E+03 -0.68931E-08 0.31319E-07 + 80 -0.2072808074E+03 -0.29312E-08 0.28220E-08 + 90 -0.2072808074E+03 -0.13349E-08 0.12855E-08 + 100 -0.2072808074E+03 -0.98946E-09 0.35433E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072808074E+03 ( -0.98705E+01/ion) + total orbital energy: -0.1459775588E+02 ( -0.30412E+00/electron) + hartree energy : 0.1249448567E+03 ( 0.26030E+01/electron) + exc-corr energy : -0.5115057375E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8269958791E+02 ( -0.39381E+01/ion) + + kinetic (planewave) : 0.1453279258E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3421216642E+03 ( -0.71275E+01/electron) + V_nl (planewave) : -0.1581763988E+01 ( -0.32953E-01/electron) + V_Coul (planewave) : 0.2498897133E+03 ( 0.52060E+01/electron) + V_xc. (planewave) : -0.6611196675E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1100447012E+01 + + orbital energies: + 0.2210635E+00 ( 6.015eV) + 0.1983523E+00 ( 5.397eV) + 0.1849156E+00 ( 5.032eV) + 0.1621034E+00 ( 4.411eV) + 0.1552738E+00 ( 4.225eV) + 0.1538024E+00 ( 4.185eV) + 0.1461372E+00 ( 3.977eV) + 0.1289133E+00 ( 3.508eV) + 0.1260823E+00 ( 3.431eV) + 0.1216601E+00 ( 3.311eV) + 0.8491048E-01 ( 2.311eV) + 0.7662123E-01 ( 2.085eV) + 0.7176008E-01 ( 1.953eV) + 0.6234930E-01 ( 1.697eV) + 0.4676230E-01 ( 1.272eV) + 0.4313101E-01 ( 1.174eV) + 0.3272122E-01 ( 0.890eV) + 0.2760142E-01 ( 0.751eV) + 0.2057795E-01 ( 0.560eV) + 0.1246563E-01 ( 0.339eV) + -0.2514887E-01 ( -0.684eV) + -0.3003857E-01 ( -0.817eV) + -0.5395966E-01 ( -1.468eV) + -0.6903480E-01 ( -1.879eV) + -0.7055337E-01 ( -1.920eV) + -0.7322417E-01 ( -1.993eV) + -0.8653397E-01 ( -2.355eV) + -0.1062414E+00 ( -2.891eV) + -0.1260091E+00 ( -3.429eV) + -0.1389582E+00 ( -3.781eV) + -0.1779553E+00 ( -4.842eV) + -0.1796817E+00 ( -4.889eV) + -0.1857966E+00 ( -5.056eV) + -0.1916562E+00 ( -5.215eV) + -0.3161237E+00 ( -8.602eV) + -0.3166028E+00 ( -8.615eV) + -0.4504610E+00 ( -12.258eV) + -0.4506834E+00 ( -12.264eV) + -0.4657285E+00 ( -12.673eV) + -0.4780527E+00 ( -13.009eV) + -0.5835146E+00 ( -15.878eV) + -0.5918297E+00 ( -16.105eV) + -0.5953295E+00 ( -16.200eV) + -0.5973981E+00 ( -16.256eV) + -0.6951135E+00 ( -18.915eV) + -0.6977201E+00 ( -18.986eV) + -0.8110036E+00 ( -22.069eV) + -0.8117292E+00 ( -22.088eV) + + Total PSPW energy : -0.2072808074E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598968E+01 + main loop : 0.870013E+02 + epilogue : 0.621839E-01 + total : 0.930531E+02 + cputime/step: 0.400927E+00 ( 217 evalulations, 92 linesearches) + + +Time spent doing total step + FFTs : 0.702338E+00 0.323658E-02 + dot products : 0.215871E+02 0.994796E-01 + geodesic : 0.139276E+02 0.641825E-01 + ffm_dgemm : 0.356328E+01 0.164206E-01 + fmf_dgemm : 0.969869E+01 0.446944E-01 + m_diagonalize : 0.106874E+00 0.492509E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.153171E+01 0.705855E-02 + local pseudopotentials : 0.108504E-02 0.500020E-05 + non-local pseudopotentials : 0.242410E+02 0.111710E+00 + hartree potentials : 0.421693E-01 0.194329E-03 + ion-ion interaction : 0.286866E+01 0.132196E-01 + structure factors : 0.529825E+00 0.244159E-02 + phase factors : 0.689030E-04 0.317525E-06 + masking and packing : 0.225441E+01 0.103890E-01 + queue fft : 0.327881E+02 0.151097E+00 + queue fft (serial) : 0.227179E+02 0.104691E+00 + queue fft (message passing): 0.875083E+01 0.403264E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:47 2011 <<< + Line search: + step= 0.07 grad=-2.3D-01 hess= 7.0D+00 energy= -207.280807 mode=bracket + new step= 0.02 predicted energy= -207.300100 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992793489133 48.00000000000000 7.2065108668084576E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.477 4.436 16.021 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.689 + alpha= 74.587 beta= 86.731 gamma= 96.665 + omega= 1474.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3382 waves 3382 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3382 waves 3382 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99546055 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072933657E+03 -0.17914E-04 0.86507E-03 + 20 -0.2072934199E+03 -0.18458E-05 0.56560E-05 + 30 -0.2072934273E+03 -0.24600E-06 0.11206E-05 + 40 -0.2072934285E+03 -0.87805E-07 0.12080E-06 + 50 -0.2072934293E+03 -0.65210E-07 0.15419E-06 + 60 -0.2072934297E+03 -0.18129E-07 0.86604E-07 + 70 -0.2072934298E+03 -0.37987E-08 0.16569E-07 + 80 -0.2072934298E+03 -0.12131E-08 0.11153E-08 + 90 -0.2072934298E+03 -0.88389E-09 0.11768E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072934298E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1468231509E+02 ( -0.30588E+00/electron) + hartree energy : 0.1253404934E+03 ( 0.26113E+01/electron) + exc-corr energy : -0.5114363545E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8223057770E+02 ( -0.39157E+01/ion) + + kinetic (planewave) : 0.1453404500E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3429963450E+03 ( -0.71458E+01/electron) + V_nl (planewave) : -0.1603815126E+01 ( -0.33413E-01/electron) + V_Coul (planewave) : 0.2506809869E+03 ( 0.52225E+01/electron) + V_xc. (planewave) : -0.6610359189E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1101020157E+01 + + orbital energies: + 0.2195956E+00 ( 5.976eV) + 0.1969447E+00 ( 5.359eV) + 0.1834781E+00 ( 4.993eV) + 0.1607457E+00 ( 4.374eV) + 0.1534811E+00 ( 4.176eV) + 0.1523569E+00 ( 4.146eV) + 0.1447190E+00 ( 3.938eV) + 0.1273985E+00 ( 3.467eV) + 0.1250923E+00 ( 3.404eV) + 0.1206088E+00 ( 3.282eV) + 0.8402598E-01 ( 2.286eV) + 0.7609422E-01 ( 2.071eV) + 0.7066487E-01 ( 1.923eV) + 0.6072361E-01 ( 1.652eV) + 0.4587775E-01 ( 1.248eV) + 0.4197822E-01 ( 1.142eV) + 0.3181754E-01 ( 0.866eV) + 0.2583795E-01 ( 0.703eV) + 0.1977529E-01 ( 0.538eV) + 0.1202402E-01 ( 0.327eV) + -0.2503236E-01 ( -0.681eV) + -0.3009353E-01 ( -0.819eV) + -0.5454280E-01 ( -1.484eV) + -0.6918347E-01 ( -1.883eV) + -0.7076211E-01 ( -1.926eV) + -0.7403106E-01 ( -2.015eV) + -0.8698534E-01 ( -2.367eV) + -0.1066270E+00 ( -2.901eV) + -0.1266858E+00 ( -3.447eV) + -0.1394082E+00 ( -3.794eV) + -0.1785786E+00 ( -4.859eV) + -0.1804997E+00 ( -4.912eV) + -0.1866647E+00 ( -5.079eV) + -0.1927876E+00 ( -5.246eV) + -0.3171503E+00 ( -8.630eV) + -0.3177347E+00 ( -8.646eV) + -0.4520493E+00 ( -12.301eV) + -0.4522635E+00 ( -12.307eV) + -0.4670258E+00 ( -12.709eV) + -0.4792818E+00 ( -13.042eV) + -0.5841626E+00 ( -15.896eV) + -0.5924657E+00 ( -16.122eV) + -0.5955347E+00 ( -16.205eV) + -0.5973899E+00 ( -16.256eV) + -0.6950922E+00 ( -18.915eV) + -0.6976438E+00 ( -18.984eV) + -0.8119914E+00 ( -22.096eV) + -0.8127297E+00 ( -22.116eV) + + Total PSPW energy : -0.2072934298E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598171E+01 + main loop : 0.816970E+02 + epilogue : 0.658898E-01 + total : 0.877446E+02 + cputime/step: 0.412611E+00 ( 198 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.642422E+00 0.324455E-02 + dot products : 0.206586E+02 0.104336E+00 + geodesic : 0.128609E+02 0.649542E-01 + ffm_dgemm : 0.358194E+01 0.180906E-01 + fmf_dgemm : 0.890786E+01 0.449892E-01 + m_diagonalize : 0.990505E-01 0.500255E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.139599E+01 0.705047E-02 + local pseudopotentials : 0.109100E-02 0.551012E-05 + non-local pseudopotentials : 0.225983E+02 0.114133E+00 + hartree potentials : 0.411253E-01 0.207704E-03 + ion-ion interaction : 0.258044E+01 0.130325E-01 + structure factors : 0.483114E+00 0.243997E-02 + phase factors : 0.669956E-04 0.338362E-06 + masking and packing : 0.220637E+01 0.111433E-01 + queue fft : 0.309215E+02 0.156169E+00 + queue fft (serial) : 0.209811E+02 0.105965E+00 + queue fft (message passing): 0.869465E+01 0.439124E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994066484657 48.00000000000000 5.9335153430595255E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.473 4.404 16.030 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.689 + alpha= 74.698 beta= 86.730 gamma= 96.665 + omega= 1475.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99478191 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072935385E+03 -0.14665E-05 0.49596E-04 + 20 -0.2072935437E+03 -0.22617E-06 0.84885E-06 + 30 -0.2072935447E+03 -0.42037E-07 0.15535E-06 + 40 -0.2072935450E+03 -0.19164E-07 0.23739E-07 + 50 -0.2072935451E+03 -0.92324E-08 0.32663E-07 + 60 -0.2072935452E+03 -0.24792E-08 0.99955E-08 + 70 -0.2072935452E+03 -0.94565E-09 0.73159E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072935452E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1470112818E+02 ( -0.30627E+00/electron) + hartree energy : 0.1254310289E+03 ( 0.26131E+01/electron) + exc-corr energy : -0.5114164396E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8212088648E+02 ( -0.39105E+01/ion) + + kinetic (planewave) : 0.1453349276E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3431944049E+03 ( -0.71499E+01/electron) + V_nl (planewave) : -0.1602566424E+01 ( -0.33387E-01/electron) + V_Coul (planewave) : 0.2508620578E+03 ( 0.52263E+01/electron) + V_xc. (planewave) : -0.6610114231E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101153442E+01 + + orbital energies: + 0.2192933E+00 ( 5.967eV) + 0.1964548E+00 ( 5.346eV) + 0.1829181E+00 ( 4.977eV) + 0.1604131E+00 ( 4.365eV) + 0.1531290E+00 ( 4.167eV) + 0.1519039E+00 ( 4.134eV) + 0.1445143E+00 ( 3.932eV) + 0.1270252E+00 ( 3.457eV) + 0.1249938E+00 ( 3.401eV) + 0.1204490E+00 ( 3.278eV) + 0.8382885E-01 ( 2.281eV) + 0.7593294E-01 ( 2.066eV) + 0.7039321E-01 ( 1.916eV) + 0.6020166E-01 ( 1.638eV) + 0.4566555E-01 ( 1.243eV) + 0.4171924E-01 ( 1.135eV) + 0.3153039E-01 ( 0.858eV) + 0.2539398E-01 ( 0.691eV) + 0.1954485E-01 ( 0.532eV) + 0.1199741E-01 ( 0.326eV) + -0.2502242E-01 ( -0.681eV) + -0.3003481E-01 ( -0.817eV) + -0.5464813E-01 ( -1.487eV) + -0.6918518E-01 ( -1.883eV) + -0.7076062E-01 ( -1.926eV) + -0.7419636E-01 ( -2.019eV) + -0.8704863E-01 ( -2.369eV) + -0.1066801E+00 ( -2.903eV) + -0.1269272E+00 ( -3.454eV) + -0.1394873E+00 ( -3.796eV) + -0.1786233E+00 ( -4.861eV) + -0.1806960E+00 ( -4.917eV) + -0.1868114E+00 ( -5.083eV) + -0.1928862E+00 ( -5.249eV) + -0.3172687E+00 ( -8.633eV) + -0.3178084E+00 ( -8.648eV) + -0.4522338E+00 ( -12.306eV) + -0.4524620E+00 ( -12.312eV) + -0.4674591E+00 ( -12.720eV) + -0.4796945E+00 ( -13.053eV) + -0.5843763E+00 ( -15.902eV) + -0.5926510E+00 ( -16.127eV) + -0.5956294E+00 ( -16.208eV) + -0.5974683E+00 ( -16.258eV) + -0.6951959E+00 ( -18.917eV) + -0.6977333E+00 ( -18.986eV) + -0.8120655E+00 ( -22.098eV) + -0.8128132E+00 ( -22.118eV) + + Total PSPW energy : -0.2072935452E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598877E+01 + main loop : 0.622515E+02 + epilogue : 0.588491E-01 + total : 0.682992E+02 + cputime/step: 0.401623E+00 ( 155 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.500701E+00 0.323033E-02 + dot products : 0.155476E+02 0.100307E+00 + geodesic : 0.953372E+01 0.615079E-01 + ffm_dgemm : 0.264333E+01 0.170538E-01 + fmf_dgemm : 0.702983E+01 0.453537E-01 + m_diagonalize : 0.763781E-01 0.492762E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109319E+01 0.705287E-02 + local pseudopotentials : 0.112605E-02 0.726484E-05 + non-local pseudopotentials : 0.174774E+02 0.112757E+00 + hartree potentials : 0.319324E-01 0.206015E-03 + ion-ion interaction : 0.200668E+01 0.129463E-01 + structure factors : 0.372887E+00 0.240572E-02 + phase factors : 0.891685E-04 0.575281E-06 + masking and packing : 0.163078E+01 0.105212E-01 + queue fft : 0.232975E+02 0.150306E+00 + queue fft (serial) : 0.161239E+02 0.104025E+00 + queue fft (message passing): 0.624207E+01 0.402714E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998353074790 47.99999999999999 1.6469252102524479E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.471 4.384 16.036 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.690 + alpha= 74.772 beta= 86.729 gamma= 96.666 + omega= 1476.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3386 waves 3386 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3386 waves 3386 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99433157 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072981489E+03 -0.64740E-06 0.26630E-04 + 20 -0.2072981509E+03 -0.74566E-07 0.28297E-06 + 30 -0.2072981512E+03 -0.91145E-08 0.57323E-07 + 40 -0.2072981512E+03 -0.18122E-08 0.39556E-08 + 50 -0.2072981512E+03 -0.10899E-08 0.10386E-08 + 60 -0.2072981512E+03 -0.92194E-09 0.85711E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072981512E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1471551183E+02 ( -0.30657E+00/electron) + hartree energy : 0.1254943400E+03 ( 0.26145E+01/electron) + exc-corr energy : -0.5114103833E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8204771556E+02 ( -0.39070E+01/ion) + + kinetic (planewave) : 0.1453422081E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3433377496E+03 ( -0.71529E+01/electron) + V_nl (planewave) : -0.1608195783E+01 ( -0.33504E-01/electron) + V_Coul (planewave) : 0.2509886800E+03 ( 0.52289E+01/electron) + V_xc. (planewave) : -0.6610045446E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101247339E+01 + + orbital energies: + 0.2190584E+00 ( 5.961eV) + 0.1961063E+00 ( 5.336eV) + 0.1826889E+00 ( 4.971eV) + 0.1600630E+00 ( 4.356eV) + 0.1527080E+00 ( 4.155eV) + 0.1514448E+00 ( 4.121eV) + 0.1443692E+00 ( 3.929eV) + 0.1268121E+00 ( 3.451eV) + 0.1250850E+00 ( 3.404eV) + 0.1204422E+00 ( 3.277eV) + 0.8371455E-01 ( 2.278eV) + 0.7581267E-01 ( 2.063eV) + 0.7028388E-01 ( 1.913eV) + 0.5976226E-01 ( 1.626eV) + 0.4549553E-01 ( 1.238eV) + 0.4141978E-01 ( 1.127eV) + 0.3124890E-01 ( 0.850eV) + 0.2513681E-01 ( 0.684eV) + 0.1945846E-01 ( 0.529eV) + 0.1189168E-01 ( 0.324eV) + -0.2511516E-01 ( -0.683eV) + -0.3011127E-01 ( -0.819eV) + -0.5470738E-01 ( -1.489eV) + -0.6933911E-01 ( -1.887eV) + -0.7095622E-01 ( -1.931eV) + -0.7428687E-01 ( -2.021eV) + -0.8710163E-01 ( -2.370eV) + -0.1067692E+00 ( -2.905eV) + -0.1271863E+00 ( -3.461eV) + -0.1395355E+00 ( -3.797eV) + -0.1787744E+00 ( -4.865eV) + -0.1808812E+00 ( -4.922eV) + -0.1869584E+00 ( -5.087eV) + -0.1929939E+00 ( -5.252eV) + -0.3172590E+00 ( -8.633eV) + -0.3177646E+00 ( -8.647eV) + -0.4523222E+00 ( -12.308eV) + -0.4525565E+00 ( -12.315eV) + -0.4677052E+00 ( -12.727eV) + -0.4799326E+00 ( -13.060eV) + -0.5845589E+00 ( -15.907eV) + -0.5928047E+00 ( -16.131eV) + -0.5956635E+00 ( -16.209eV) + -0.5974924E+00 ( -16.259eV) + -0.6952750E+00 ( -18.920eV) + -0.6978052E+00 ( -18.988eV) + -0.8120768E+00 ( -22.098eV) + -0.8128251E+00 ( -22.118eV) + + Total PSPW energy : -0.2072981512E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599147E+01 + main loop : 0.491483E+02 + epilogue : 0.622251E-01 + total : 0.552020E+02 + cputime/step: 0.402855E+00 ( 122 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.397843E+00 0.326101E-02 + dot products : 0.121573E+02 0.996498E-01 + geodesic : 0.716770E+01 0.587516E-01 + ffm_dgemm : 0.208884E+01 0.171216E-01 + fmf_dgemm : 0.545206E+01 0.446890E-01 + m_diagonalize : 0.602622E-01 0.493952E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.860569E+00 0.705385E-02 + local pseudopotentials : 0.114989E-02 0.942535E-05 + non-local pseudopotentials : 0.139145E+02 0.114053E+00 + hartree potentials : 0.242584E-01 0.198839E-03 + ion-ion interaction : 0.172049E+01 0.141024E-01 + structure factors : 0.310297E+00 0.254341E-02 + phase factors : 0.729561E-04 0.598001E-06 + masking and packing : 0.131508E+01 0.107794E-01 + queue fft : 0.186210E+02 0.152631E+00 + queue fft (serial) : 0.127569E+02 0.104565E+00 + queue fft (message passing): 0.511792E+01 0.419502E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:19 2011 <<< +warning: line search wanted E= -207.300100 found E= -207.293430 Giving up search, set alpha= 0.00 + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82736119 9.22762670 4.66410730 + 2 Si 14.0000 5.34889468 10.64397560 11.36760926 + 3 Si 14.0000 1.83117536 14.60662055 4.66651206 + 4 Si 14.0000 5.34508051 5.26498175 11.36520450 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32504589 17.51450080 16.03075466 + 7 Mg 12.0000 2.85120999 2.35710150 0.00096190 + 8 O 8.0000 1.30877208 13.85090151 1.88532987 + 9 O 8.0000 5.86748380 6.02070079 14.14638669 + 10 O 8.0000 4.14123734 10.80185293 1.80517128 + 11 O 8.0000 3.03501854 9.06974937 14.22654528 + 12 O 8.0000 1.30249811 8.47417192 1.88532987 + 13 O 8.0000 5.87375777 11.39743038 14.14638669 + 14 O 8.0000 0.62612917 16.50627259 5.58064053 + 15 O 8.0000 6.55012670 3.36532971 10.45107603 + 16 O 8.0000 3.48156075 15.89125536 5.60148177 + 17 O 8.0000 3.69469512 3.98034694 10.43023479 + 18 O 8.0000 1.89847647 12.18222343 5.58545005 + 19 O 8.0000 5.27777941 7.68937887 10.44626651 + 20 H 1.0000 4.39984380 11.21070709 3.25443846 + 21 H 1.0000 2.77641207 8.66089521 12.77727810 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.473 4.399 16.032 > + a= 5.742 b= 16.139 c= 16.689 + alpha= 74.716 beta= 86.730 gamma= 96.665 + omega= 1475.7 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993959630150 48.00000000000000 6.0403698498134872E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.473 4.399 16.032 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.689 + alpha= 74.716 beta= 86.730 gamma= 96.665 + omega= 1475.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99466917 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072941135E+03 -0.42561E-06 0.15389E-04 + 20 -0.2072941149E+03 -0.55579E-07 0.24748E-06 + 30 -0.2072941151E+03 -0.59779E-08 0.46215E-07 + 40 -0.2072941151E+03 -0.82284E-09 0.24562E-08 + 50 -0.2072941151E+03 -0.74103E-09 0.10472E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:32:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072941151E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1470463363E+02 ( -0.30635E+00/electron) + hartree energy : 0.1254463180E+03 ( 0.26135E+01/electron) + exc-corr energy : -0.5114135510E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8210259700E+02 ( -0.39096E+01/ion) + + kinetic (planewave) : 0.1453357659E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3432283531E+03 ( -0.71506E+01/electron) + V_nl (planewave) : -0.1603893840E+01 ( -0.33414E-01/electron) + V_Coul (planewave) : 0.2508926360E+03 ( 0.52269E+01/electron) + V_xc. (planewave) : -0.6610078864E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101176978E+01 + + orbital energies: + 0.2192597E+00 ( 5.966eV) + 0.1964011E+00 ( 5.344eV) + 0.1828698E+00 ( 4.976eV) + 0.1603800E+00 ( 4.364eV) + 0.1530340E+00 ( 4.164eV) + 0.1518560E+00 ( 4.132eV) + 0.1444487E+00 ( 3.931eV) + 0.1269440E+00 ( 3.454eV) + 0.1249632E+00 ( 3.400eV) + 0.1204223E+00 ( 3.277eV) + 0.8381017E-01 ( 2.281eV) + 0.7591798E-01 ( 2.066eV) + 0.7037162E-01 ( 1.915eV) + 0.6010454E-01 ( 1.636eV) + 0.4564099E-01 ( 1.242eV) + 0.4166640E-01 ( 1.134eV) + 0.3146033E-01 ( 0.856eV) + 0.2532957E-01 ( 0.689eV) + 0.1950492E-01 ( 0.531eV) + 0.1196396E-01 ( 0.326eV) + -0.2503084E-01 ( -0.681eV) + -0.3004927E-01 ( -0.818eV) + -0.5469093E-01 ( -1.488eV) + -0.6921034E-01 ( -1.883eV) + -0.7078912E-01 ( -1.926eV) + -0.7421683E-01 ( -2.020eV) + -0.8709420E-01 ( -2.370eV) + -0.1067213E+00 ( -2.904eV) + -0.1269490E+00 ( -3.454eV) + -0.1394805E+00 ( -3.795eV) + -0.1786505E+00 ( -4.861eV) + -0.1807237E+00 ( -4.918eV) + -0.1868539E+00 ( -5.085eV) + -0.1929470E+00 ( -5.250eV) + -0.3172895E+00 ( -8.634eV) + -0.3178300E+00 ( -8.649eV) + -0.4522820E+00 ( -12.307eV) + -0.4525079E+00 ( -12.313eV) + -0.4675263E+00 ( -12.722eV) + -0.4797584E+00 ( -13.055eV) + -0.5844079E+00 ( -15.903eV) + -0.5926808E+00 ( -16.128eV) + -0.5956446E+00 ( -16.208eV) + -0.5974764E+00 ( -16.258eV) + -0.6951971E+00 ( -18.917eV) + -0.6977326E+00 ( -18.986eV) + -0.8120886E+00 ( -22.098eV) + -0.8128367E+00 ( -22.119eV) + + Total PSPW energy : -0.2072941151E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52838 -0.01581 0.01267 ) + ( 0.04739 -0.01466 -0.07984 ) + ( 0.02624 -0.08810 0.03626 ) + =================================================== + |S| = 0.54607E+00 + pressure = -.169E+00 au + = -.497E+02 Mbar + = -.497E+04 GPa + = -.490E+08 atm + + + dE/da = -0.53031 + dE/db = -0.01466 + dE/dc = 0.01490 + dE/dalpha = 1.42789 + dE/dbeta = -0.15662 + dE/dgamma = 0.12457 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597699E+01 + main loop : 0.481574E+02 + epilogue : 0.619788E-01 + total : 0.541964E+02 + cputime/step: 0.491402E+00 ( 98 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.395041E+00 0.403104E-02 + dot products : 0.102123E+02 0.104207E+00 + geodesic : 0.571217E+01 0.582874E-01 + ffm_dgemm : 0.167107E+01 0.170517E-01 + fmf_dgemm : 0.447901E+01 0.457042E-01 + m_diagonalize : 0.477812E-01 0.487564E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.690829E+00 0.704927E-02 + local pseudopotentials : 0.797319E-02 0.813591E-04 + non-local pseudopotentials : 0.122888E+02 0.125395E+00 + hartree potentials : 0.198567E-01 0.202619E-03 + ion-ion interaction : 0.233442E+01 0.238206E-01 + structure factors : 0.282228E+00 0.287988E-02 + phase factors : 0.698566E-04 0.712823E-06 + masking and packing : 0.109460E+01 0.111694E-01 + queue fft : 0.150325E+02 0.153393E+00 + queue fft (serial) : 0.102977E+02 0.105078E+00 + queue fft (message passing): 0.413883E+01 0.422329E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:32:13 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -207.29411511 4.1D-03 1.42789 0.18496 0.00004 0.00032 5037.4 + ok ok + + Taking step in negative mode 1 eval=-3.2D+01 grad= 1.4D+00 step=-4.5D-02 + Restricting overall step due to large component. alpha= 0.97 + Restricting overall step due to uphill motion. alpha= 0.15 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:32:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962020203241 47.99999999999998 3.7979796758946804E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.143 0.000 > + a3=< 1.482 4.503 15.995 > + reciprocal: b1=< 1.101 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.143 c= 16.682 + alpha= 74.341 beta= 86.736 gamma= 96.662 + omega= 1472.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3371 waves 3371 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3371 waves 3371 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99721734 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:32:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072837713E+03 -0.12235E-04 0.49819E-03 + 20 -0.2072838110E+03 -0.14205E-05 0.54961E-05 + 30 -0.2072838167E+03 -0.17546E-06 0.10223E-05 + 40 -0.2072838174E+03 -0.36082E-07 0.61097E-07 + 50 -0.2072838177E+03 -0.19859E-07 0.27290E-07 + 60 -0.2072838178E+03 -0.72460E-08 0.24574E-07 + 70 -0.2072838178E+03 -0.15367E-08 0.77355E-08 + 80 -0.2072838179E+03 -0.90112E-09 0.21702E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072838179E+03 ( -0.98707E+01/ion) + total orbital energy: -0.1463748147E+02 ( -0.30495E+00/electron) + hartree energy : 0.1251230254E+03 ( 0.26067E+01/electron) + exc-corr energy : -0.5114699823E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8248394048E+02 ( -0.39278E+01/ion) + + kinetic (planewave) : 0.1453264359E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3425141822E+03 ( -0.71357E+01/electron) + V_nl (planewave) : -0.1588158276E+01 ( -0.33087E-01/electron) + V_Coul (planewave) : 0.2502460508E+03 ( 0.52135E+01/electron) + V_xc. (planewave) : -0.6610762773E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100721396E+01 + + orbital energies: + 0.2204804E+00 ( 6.000eV) + 0.1977427E+00 ( 5.381eV) + 0.1842474E+00 ( 5.014eV) + 0.1615631E+00 ( 4.396eV) + 0.1545781E+00 ( 4.206eV) + 0.1532160E+00 ( 4.169eV) + 0.1452857E+00 ( 3.953eV) + 0.1281080E+00 ( 3.486eV) + 0.1255378E+00 ( 3.416eV) + 0.1210607E+00 ( 3.294eV) + 0.8452913E-01 ( 2.300eV) + 0.7637880E-01 ( 2.078eV) + 0.7135583E-01 ( 1.942eV) + 0.6163674E-01 ( 1.677eV) + 0.4646987E-01 ( 1.265eV) + 0.4253775E-01 ( 1.158eV) + 0.3228333E-01 ( 0.878eV) + 0.2676485E-01 ( 0.728eV) + 0.2023648E-01 ( 0.551eV) + 0.1219188E-01 ( 0.332eV) + -0.2538649E-01 ( -0.691eV) + -0.3025499E-01 ( -0.823eV) + -0.5407321E-01 ( -1.471eV) + -0.6915267E-01 ( -1.882eV) + -0.7073085E-01 ( -1.925eV) + -0.7340996E-01 ( -1.998eV) + -0.8677620E-01 ( -2.361eV) + -0.1063393E+00 ( -2.894eV) + -0.1262763E+00 ( -3.436eV) + -0.1390882E+00 ( -3.785eV) + -0.1782401E+00 ( -4.850eV) + -0.1800138E+00 ( -4.898eV) + -0.1860946E+00 ( -5.064eV) + -0.1921567E+00 ( -5.229eV) + -0.3165466E+00 ( -8.614eV) + -0.3170611E+00 ( -8.628eV) + -0.4512168E+00 ( -12.278eV) + -0.4514434E+00 ( -12.284eV) + -0.4664813E+00 ( -12.694eV) + -0.4787828E+00 ( -13.028eV) + -0.5839398E+00 ( -15.890eV) + -0.5922018E+00 ( -16.115eV) + -0.5954013E+00 ( -16.202eV) + -0.5974013E+00 ( -16.256eV) + -0.6951913E+00 ( -18.917eV) + -0.6977667E+00 ( -18.987eV) + -0.8113915E+00 ( -22.079eV) + -0.8121262E+00 ( -22.099eV) + + Total PSPW energy : -0.2072838179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599840E+01 + main loop : 0.683927E+02 + epilogue : 0.622699E-01 + total : 0.744533E+02 + cputime/step: 0.402310E+00 ( 170 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.550328E+00 0.323723E-02 + dot products : 0.169608E+02 0.997693E-01 + geodesic : 0.106421E+02 0.626005E-01 + ffm_dgemm : 0.292578E+01 0.172105E-01 + fmf_dgemm : 0.781926E+01 0.459956E-01 + m_diagonalize : 0.871849E-01 0.512852E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119921E+01 0.705416E-02 + local pseudopotentials : 0.107098E-02 0.629986E-05 + non-local pseudopotentials : 0.191576E+02 0.112692E+00 + hartree potentials : 0.337417E-01 0.198481E-03 + ion-ion interaction : 0.229835E+01 0.135197E-01 + structure factors : 0.421597E+00 0.247998E-02 + phase factors : 0.669956E-04 0.394092E-06 + masking and packing : 0.179360E+01 0.105506E-01 + queue fft : 0.257054E+02 0.151208E+00 + queue fft (serial) : 0.177501E+02 0.104412E+00 + queue fft (message passing): 0.688446E+01 0.404968E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:27 2011 <<< + Line search: + step= 0.15 grad=-6.8D-02 hess= 9.5D-01 energy= -207.283818 mode=bracket + new step= 0.04 predicted energy= -207.295320 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994495880248 48.00000000000000 5.5041197519756224E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.140 0.000 > + a3=< 1.475 4.425 16.023 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.140 c= 16.688 + alpha= 74.625 beta= 86.731 gamma= 96.665 + omega= 1475.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99528845 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072960703E+03 -0.78670E-05 0.32587E-03 + 20 -0.2072960960E+03 -0.94826E-06 0.39435E-05 + 30 -0.2072960996E+03 -0.11034E-06 0.72198E-06 + 40 -0.2072961001E+03 -0.17824E-07 0.35095E-07 + 50 -0.2072961002E+03 -0.74173E-08 0.56282E-08 + 60 -0.2072961002E+03 -0.23980E-08 0.39439E-08 + 70 -0.2072961002E+03 -0.80655E-09 0.98742E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072961002E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1468822745E+02 ( -0.30600E+00/electron) + hartree energy : 0.1253720070E+03 ( 0.26119E+01/electron) + exc-corr energy : -0.5114371881E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8219591542E+02 ( -0.39141E+01/ion) + + kinetic (planewave) : 0.1453458226E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3430674434E+03 ( -0.71472E+01/electron) + V_nl (planewave) : -0.1606852224E+01 ( -0.33476E-01/electron) + V_Coul (planewave) : 0.2507440140E+03 ( 0.52238E+01/electron) + V_xc. (planewave) : -0.6610376843E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1101057101E+01 + + orbital energies: + 0.2194779E+00 ( 5.972eV) + 0.1967190E+00 ( 5.353eV) + 0.1832774E+00 ( 4.987eV) + 0.1605625E+00 ( 4.369eV) + 0.1533219E+00 ( 4.172eV) + 0.1521836E+00 ( 4.141eV) + 0.1446061E+00 ( 3.935eV) + 0.1272384E+00 ( 3.462eV) + 0.1250113E+00 ( 3.402eV) + 0.1205568E+00 ( 3.281eV) + 0.8397413E-01 ( 2.285eV) + 0.7602530E-01 ( 2.069eV) + 0.7055682E-01 ( 1.920eV) + 0.6047298E-01 ( 1.646eV) + 0.4575433E-01 ( 1.245eV) + 0.4187405E-01 ( 1.139eV) + 0.3163362E-01 ( 0.861eV) + 0.2569429E-01 ( 0.699eV) + 0.1963881E-01 ( 0.534eV) + 0.1201436E-01 ( 0.327eV) + -0.2503367E-01 ( -0.681eV) + -0.3008045E-01 ( -0.819eV) + -0.5459341E-01 ( -1.486eV) + -0.6913749E-01 ( -1.881eV) + -0.7073299E-01 ( -1.925eV) + -0.7409755E-01 ( -2.016eV) + -0.8700006E-01 ( -2.367eV) + -0.1066755E+00 ( -2.903eV) + -0.1268149E+00 ( -3.451eV) + -0.1394334E+00 ( -3.794eV) + -0.1785171E+00 ( -4.858eV) + -0.1805199E+00 ( -4.912eV) + -0.1866624E+00 ( -5.079eV) + -0.1927798E+00 ( -5.246eV) + -0.3170287E+00 ( -8.627eV) + -0.3176075E+00 ( -8.643eV) + -0.4520100E+00 ( -12.300eV) + -0.4522278E+00 ( -12.306eV) + -0.4671968E+00 ( -12.713eV) + -0.4794501E+00 ( -13.047eV) + -0.5842455E+00 ( -15.898eV) + -0.5925339E+00 ( -16.124eV) + -0.5955657E+00 ( -16.206eV) + -0.5974178E+00 ( -16.257eV) + -0.6951349E+00 ( -18.916eV) + -0.6976825E+00 ( -18.985eV) + -0.8118918E+00 ( -22.093eV) + -0.8126357E+00 ( -22.113eV) + + Total PSPW energy : -0.2072961002E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598702E+01 + main loop : 0.614858E+02 + epilogue : 0.627871E-01 + total : 0.675356E+02 + cputime/step: 0.401868E+00 ( 153 evalulations, 67 linesearches) + + +Time spent doing total step + FFTs : 0.495992E+00 0.324178E-02 + dot products : 0.153271E+02 0.100177E+00 + geodesic : 0.939543E+01 0.614081E-01 + ffm_dgemm : 0.264603E+01 0.172943E-01 + fmf_dgemm : 0.708341E+01 0.462968E-01 + m_diagonalize : 0.789311E-01 0.515889E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108422E+01 0.708638E-02 + local pseudopotentials : 0.116920E-02 0.764186E-05 + non-local pseudopotentials : 0.173071E+02 0.113118E+00 + hartree potentials : 0.316262E-01 0.206707E-03 + ion-ion interaction : 0.200717E+01 0.131188E-01 + structure factors : 0.370903E+00 0.242420E-02 + phase factors : 0.658035E-04 0.430088E-06 + masking and packing : 0.159033E+01 0.103943E-01 + queue fft : 0.228983E+02 0.149662E+00 + queue fft (serial) : 0.159004E+02 0.103924E+00 + queue fft (message passing): 0.608199E+01 0.397515E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:35 2011 <<< + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82807384 9.23555302 4.66148641 + 2 Si 14.0000 5.35065527 10.66250153 11.36122149 + 3 Si 14.0000 1.83188846 14.61491808 4.66388982 + 4 Si 14.0000 5.34684065 5.28313646 11.35881809 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32744359 17.54073774 16.02174654 + 7 Mg 12.0000 2.85128552 2.35731681 0.00096136 + 8 O 8.0000 1.30907522 13.85480733 1.88427045 + 9 O 8.0000 5.86965389 6.04324722 14.13843746 + 10 O 8.0000 4.14160397 10.80547815 1.80415691 + 11 O 8.0000 3.03712514 9.09257639 14.21855100 + 12 O 8.0000 1.30280109 8.47771039 1.88427045 + 13 O 8.0000 5.87592803 11.42034415 14.13843746 + 14 O 8.0000 0.62694060 16.51610088 5.57750462 + 15 O 8.0000 6.55178851 3.38195366 10.44520328 + 16 O 8.0000 3.48245067 15.90112699 5.59833414 + 17 O 8.0000 3.69627845 3.99692756 10.42437376 + 18 O 8.0000 1.89932223 12.19178744 5.58231143 + 19 O 8.0000 5.27940688 7.70626710 10.44039647 + 20 H 1.0000 4.40042370 11.21662159 3.25260970 + 21 H 1.0000 2.77830542 8.68143295 12.77009820 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.140 0.000 > + a3=< 1.475 4.425 16.023 > + a= 5.743 b= 16.140 c= 16.688 + alpha= 74.625 beta= 86.731 gamma= 96.665 + omega= 1475.0 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:35 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.140 0.000 > + a3=< 1.475 4.425 16.023 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.140 c= 16.688 + alpha= 74.625 beta= 86.731 gamma= 96.665 + omega= 1475.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99528845 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072961002E+03 -0.36432E-09 0.17624E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:34:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072961002E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1468822725E+02 ( -0.30600E+00/electron) + hartree energy : 0.1253720072E+03 ( 0.26119E+01/electron) + exc-corr energy : -0.5114371881E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8219591542E+02 ( -0.39141E+01/ion) + + kinetic (planewave) : 0.1453458232E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3430674441E+03 ( -0.71472E+01/electron) + V_nl (planewave) : -0.1606852287E+01 ( -0.33476E-01/electron) + V_Coul (planewave) : 0.2507440144E+03 ( 0.52238E+01/electron) + V_xc. (planewave) : -0.6610376844E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1101057099E+01 + + orbital energies: + 0.2194779E+00 ( 5.972eV) + 0.1967189E+00 ( 5.353eV) + 0.1832774E+00 ( 4.987eV) + 0.1605625E+00 ( 4.369eV) + 0.1533219E+00 ( 4.172eV) + 0.1521836E+00 ( 4.141eV) + 0.1446060E+00 ( 3.935eV) + 0.1272384E+00 ( 3.462eV) + 0.1250113E+00 ( 3.402eV) + 0.1205569E+00 ( 3.281eV) + 0.8397412E-01 ( 2.285eV) + 0.7602528E-01 ( 2.069eV) + 0.7055681E-01 ( 1.920eV) + 0.6047294E-01 ( 1.646eV) + 0.4575433E-01 ( 1.245eV) + 0.4187406E-01 ( 1.139eV) + 0.3163362E-01 ( 0.861eV) + 0.2569429E-01 ( 0.699eV) + 0.1963881E-01 ( 0.534eV) + 0.1201432E-01 ( 0.327eV) + -0.2503367E-01 ( -0.681eV) + -0.3008044E-01 ( -0.819eV) + -0.5459340E-01 ( -1.486eV) + -0.6913749E-01 ( -1.881eV) + -0.7073299E-01 ( -1.925eV) + -0.7409754E-01 ( -2.016eV) + -0.8700004E-01 ( -2.367eV) + -0.1066755E+00 ( -2.903eV) + -0.1268149E+00 ( -3.451eV) + -0.1394334E+00 ( -3.794eV) + -0.1785171E+00 ( -4.858eV) + -0.1805199E+00 ( -4.912eV) + -0.1866624E+00 ( -5.079eV) + -0.1927798E+00 ( -5.246eV) + -0.3170287E+00 ( -8.627eV) + -0.3176075E+00 ( -8.643eV) + -0.4520099E+00 ( -12.300eV) + -0.4522277E+00 ( -12.306eV) + -0.4671969E+00 ( -12.713eV) + -0.4794502E+00 ( -13.047eV) + -0.5842455E+00 ( -15.898eV) + -0.5925339E+00 ( -16.124eV) + -0.5955656E+00 ( -16.206eV) + -0.5974178E+00 ( -16.257eV) + -0.6951349E+00 ( -18.916eV) + -0.6976825E+00 ( -18.985eV) + -0.8118918E+00 ( -22.093eV) + -0.8126357E+00 ( -22.113eV) + + Total PSPW energy : -0.2072961002E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52824 -0.01562 0.01270 ) + ( 0.04805 -0.01532 -0.07994 ) + ( 0.02619 -0.08834 0.03672 ) + =================================================== + |S| = 0.54609E+00 + pressure = -.169E+00 au + = -.497E+02 Mbar + = -.497E+04 GPa + = -.491E+08 atm + + + dE/da = -0.53025 + dE/db = -0.01532 + dE/dc = 0.01518 + dE/dalpha = 1.43180 + dE/dbeta = -0.15639 + dE/dgamma = 0.12085 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.324200E+00 + main loop : 0.107720E+02 + epilogue : 0.650160E-01 + total : 0.111613E+02 + cputime/step: 0.269301E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.974529E-01 0.243632E-01 + dot products : 0.142701E+01 0.356752E+00 + geodesic : 0.103656E+00 0.259141E-01 + ffm_dgemm : 0.553720E-01 0.138430E-01 + fmf_dgemm : 0.880167E-01 0.220042E-01 + m_diagonalize : 0.270200E-02 0.675499E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281913E-01 0.704783E-02 + local pseudopotentials : 0.804377E-02 0.201094E-02 + non-local pseudopotentials : 0.189136E+01 0.472841E+00 + hartree potentials : 0.929356E-03 0.232339E-03 + ion-ion interaction : 0.118609E+01 0.296523E+00 + structure factors : 0.653620E-01 0.163405E-01 + phase factors : 0.672340E-04 0.168085E-04 + masking and packing : 0.838404E-01 0.209601E-01 + queue fft : 0.622539E+00 0.155635E+00 + queue fft (serial) : 0.416828E+00 0.104207E+00 + queue fft (message passing): 0.179807E+00 0.449517E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:34:46 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -207.29610023 -2.0D-03 1.43180 0.18536 0.00032 0.00176 5190.5 + ok ok + + Limiting step in negative mode 1 eval=-2.5D-01 grad= 1.4D+00 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.27 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:34:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99818609671595 48.00000000000001 1.8139032840451819E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.705 -0.666 0.000 > + a2=< 0.000 16.088 0.000 > + a3=< 1.533 4.945 15.926 > + reciprocal: b1=< 1.101 0.000 -0.106 > + b2=< 0.046 0.391 -0.126 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.744 b= 16.088 c= 16.747 + alpha= 72.825 beta= 86.748 gamma= 96.656 + omega= 1461.8 + + density cutoff= 21.000 fft= 14x 32x 36( 3327 waves 3327 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3327 waves 3327 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00599290 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:34:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072423222E+03 -0.23324E-03 0.12144E-01 + 20 -0.2072430053E+03 -0.23497E-04 0.58095E-04 + 30 -0.2072431159E+03 -0.56324E-05 0.14447E-04 + 40 -0.2072431655E+03 -0.49079E-05 0.92305E-05 + 50 -0.2072432012E+03 -0.20180E-05 0.88970E-05 + 60 -0.2072432104E+03 -0.42553E-06 0.14668E-05 + 70 -0.2072432127E+03 -0.11953E-06 0.21310E-06 + 80 -0.2072432133E+03 -0.40530E-07 0.34109E-07 + 90 -0.2072432136E+03 -0.16464E-07 0.21801E-07 + 100 -0.2072432137E+03 -0.27334E-08 0.63024E-08 + 110 -0.2072432137E+03 -0.81245E-09 0.45184E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:36:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072432137E+03 ( -0.98687E+01/ion) + total orbital energy: -0.1438569905E+02 ( -0.29970E+00/electron) + hartree energy : 0.1239488475E+03 ( 0.25823E+01/electron) + exc-corr energy : -0.5116130606E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8387131275E+02 ( -0.39939E+01/ion) + + kinetic (planewave) : 0.1452597266E+03 ( 0.30262E+01/electron) + V_local (planewave) : -0.3399272194E+03 ( -0.70818E+01/electron) + V_nl (planewave) : -0.1491949617E+01 ( -0.31082E-01/electron) + V_Coul (planewave) : 0.2478976950E+03 ( 0.51645E+01/electron) + V_xc. (planewave) : -0.6612395170E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1099034326E+01 + + orbital energies: + 0.2243658E+00 ( 6.105eV) + 0.2011453E+00 ( 5.473eV) + 0.1890200E+00 ( 5.144eV) + 0.1660320E+00 ( 4.518eV) + 0.1586564E+00 ( 4.317eV) + 0.1574144E+00 ( 4.283eV) + 0.1505767E+00 ( 4.097eV) + 0.1335126E+00 ( 3.633eV) + 0.1298483E+00 ( 3.533eV) + 0.1260419E+00 ( 3.430eV) + 0.8586791E-01 ( 2.337eV) + 0.7672690E-01 ( 2.088eV) + 0.7333040E-01 ( 1.995eV) + 0.6623194E-01 ( 1.802eV) + 0.4863427E-01 ( 1.323eV) + 0.4507897E-01 ( 1.227eV) + 0.3464616E-01 ( 0.943eV) + 0.3050020E-01 ( 0.830eV) + 0.2242493E-01 ( 0.610eV) + 0.1356232E-01 ( 0.369eV) + -0.2550923E-01 ( -0.694eV) + -0.3040808E-01 ( -0.827eV) + -0.5169955E-01 ( -1.407eV) + -0.6815625E-01 ( -1.855eV) + -0.6845219E-01 ( -1.863eV) + -0.7338960E-01 ( -1.997eV) + -0.8398969E-01 ( -2.285eV) + -0.1047285E+00 ( -2.850eV) + -0.1247925E+00 ( -3.396eV) + -0.1381479E+00 ( -3.759eV) + -0.1759069E+00 ( -4.787eV) + -0.1791346E+00 ( -4.875eV) + -0.1840820E+00 ( -5.009eV) + -0.1875941E+00 ( -5.105eV) + -0.3126564E+00 ( -8.508eV) + -0.3132909E+00 ( -8.525eV) + -0.4456794E+00 ( -12.128eV) + -0.4458737E+00 ( -12.133eV) + -0.4610597E+00 ( -12.546eV) + -0.4734291E+00 ( -12.883eV) + -0.5815869E+00 ( -15.826eV) + -0.5905925E+00 ( -16.071eV) + -0.5966655E+00 ( -16.236eV) + -0.5987860E+00 ( -16.294eV) + -0.6958297E+00 ( -18.935eV) + -0.6986341E+00 ( -19.011eV) + -0.8078457E+00 ( -21.983eV) + -0.8085462E+00 ( -22.002eV) + + Total PSPW energy : -0.2072432137E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.539169E+01 + main loop : 0.948139E+02 + epilogue : 0.592158E-01 + total : 0.100265E+03 + cputime/step: 0.393419E+00 ( 241 evalulations, 106 linesearches) + + +Time spent doing total step + FFTs : 0.704192E+00 0.292196E-02 + dot products : 0.253783E+02 0.105304E+00 + geodesic : 0.170646E+02 0.708074E-01 + ffm_dgemm : 0.419752E+01 0.174171E-01 + fmf_dgemm : 0.111517E+02 0.462725E-01 + m_diagonalize : 0.123044E+00 0.510554E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.151099E+01 0.626966E-02 + local pseudopotentials : 0.109100E-02 0.452699E-05 + non-local pseudopotentials : 0.276684E+02 0.114806E+00 + hartree potentials : 0.475681E-01 0.197378E-03 + ion-ion interaction : 0.315423E+01 0.130881E-01 + structure factors : 0.579484E+00 0.240450E-02 + phase factors : 0.710487E-04 0.294808E-06 + masking and packing : 0.231387E+01 0.960114E-02 + queue fft : 0.327886E+02 0.136052E+00 + queue fft (serial) : 0.224587E+02 0.931897E-01 + queue fft (message passing): 0.881288E+01 0.365680E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:36:26 2011 <<< + Line search: + step= 0.27 grad=-1.6D-01 hess= 1.3D+00 energy= -207.243214 mode=bracket + new step= 0.06 predicted energy= -207.301096 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:36:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99974316684273 48.00000000000001 2.5683315727320633E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.128 0.000 > + a3=< 1.488 4.543 16.002 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.046 0.390 -0.115 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.128 c= 16.701 + alpha= 74.216 beta= 86.735 gamma= 96.663 + omega= 1472.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3373 waves 3373 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3373 waves 3373 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99763648 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:36:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072846516E+03 -0.14820E-03 0.81989E-02 + 20 -0.2072850700E+03 -0.14581E-04 0.33173E-04 + 30 -0.2072851433E+03 -0.40835E-05 0.10268E-04 + 40 -0.2072851841E+03 -0.43193E-05 0.92836E-05 + - 10 steepest descent iterations performed + 50 -0.2072852026E+03 -0.10964E-05 0.10208E-05 + 60 -0.2072852116E+03 -0.80166E-06 0.18969E-05 + 70 -0.2072852182E+03 -0.49133E-06 0.16964E-05 + 80 -0.2072852205E+03 -0.57110E-07 0.42130E-06 + 90 -0.2072852207E+03 -0.88440E-08 0.12411E-07 + 100 -0.2072852207E+03 -0.12484E-08 0.29975E-08 + 110 -0.2072852207E+03 -0.97785E-09 0.95773E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:38:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072852207E+03 ( -0.98707E+01/ion) + total orbital energy: -0.1462377592E+02 ( -0.30466E+00/electron) + hartree energy : 0.1250437968E+03 ( 0.26051E+01/electron) + exc-corr energy : -0.5114772954E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8257831090E+02 ( -0.39323E+01/ion) + + kinetic (planewave) : 0.1453291082E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3423431165E+03 ( -0.71321E+01/electron) + V_nl (planewave) : -0.1588968766E+01 ( -0.33104E-01/electron) + V_Coul (planewave) : 0.2500875935E+03 ( 0.52102E+01/electron) + V_xc. (planewave) : -0.6610839239E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1100625237E+01 + + orbital energies: + 0.2206945E+00 ( 6.005eV) + 0.1978103E+00 ( 5.383eV) + 0.1845559E+00 ( 5.022eV) + 0.1618217E+00 ( 4.403eV) + 0.1549050E+00 ( 4.215eV) + 0.1536917E+00 ( 4.182eV) + 0.1457795E+00 ( 3.967eV) + 0.1284500E+00 ( 3.495eV) + 0.1258665E+00 ( 3.425eV) + 0.1216279E+00 ( 3.310eV) + 0.8439254E-01 ( 2.296eV) + 0.7618126E-01 ( 2.073eV) + 0.7136714E-01 ( 1.942eV) + 0.6177815E-01 ( 1.681eV) + 0.4643419E-01 ( 1.264eV) + 0.4263874E-01 ( 1.160eV) + 0.3226989E-01 ( 0.878eV) + 0.2706230E-01 ( 0.736eV) + 0.2023124E-01 ( 0.551eV) + 0.1202641E-01 ( 0.327eV) + -0.2540955E-01 ( -0.691eV) + -0.3023221E-01 ( -0.823eV) + -0.5399683E-01 ( -1.469eV) + -0.6921798E-01 ( -1.884eV) + -0.7086376E-01 ( -1.928eV) + -0.7340944E-01 ( -1.998eV) + -0.8655230E-01 ( -2.355eV) + -0.1062172E+00 ( -2.890eV) + -0.1261196E+00 ( -3.432eV) + -0.1390553E+00 ( -3.784eV) + -0.1781910E+00 ( -4.849eV) + -0.1801083E+00 ( -4.901eV) + -0.1862464E+00 ( -5.068eV) + -0.1921319E+00 ( -5.228eV) + -0.3162144E+00 ( -8.605eV) + -0.3167770E+00 ( -8.620eV) + -0.4506974E+00 ( -12.264eV) + -0.4509107E+00 ( -12.270eV) + -0.4659897E+00 ( -12.680eV) + -0.4782694E+00 ( -13.014eV) + -0.5836118E+00 ( -15.881eV) + -0.5920301E+00 ( -16.110eV) + -0.5956945E+00 ( -16.210eV) + -0.5976282E+00 ( -16.262eV) + -0.6952314E+00 ( -18.918eV) + -0.6978203E+00 ( -18.989eV) + -0.8110621E+00 ( -22.070eV) + -0.8117839E+00 ( -22.090eV) + + Total PSPW energy : -0.2072852207E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.603959E+01 + main loop : 0.951475E+02 + epilogue : 0.663919E-01 + total : 0.101254E+03 + cputime/step: 0.401466E+00 ( 237 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.768859E+00 0.324413E-02 + dot products : 0.237539E+02 0.100227E+00 + geodesic : 0.143420E+02 0.605149E-01 + ffm_dgemm : 0.447132E+01 0.188663E-01 + fmf_dgemm : 0.106271E+02 0.448403E-01 + m_diagonalize : 0.117038E+00 0.493832E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167184E+01 0.705416E-02 + local pseudopotentials : 0.115013E-02 0.485287E-05 + non-local pseudopotentials : 0.266592E+02 0.112486E+00 + hartree potentials : 0.455208E-01 0.192071E-03 + ion-ion interaction : 0.315494E+01 0.133120E-01 + structure factors : 0.576981E+00 0.243452E-02 + phase factors : 0.832081E-04 0.351089E-06 + masking and packing : 0.247285E+01 0.104339E-01 + queue fft : 0.358619E+02 0.151316E+00 + queue fft (serial) : 0.247856E+02 0.104581E+00 + queue fft (message passing): 0.964936E+01 0.407146E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:38:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:38:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992433367054 48.00000000000000 7.5666329458101700E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.137 0.000 > + a3=< 1.478 4.454 16.018 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.137 c= 16.691 + alpha= 74.523 beta= 86.732 gamma= 96.664 + omega= 1474.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99587081 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:38:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072916228E+03 -0.80300E-05 0.37812E-03 + 20 -0.2072916483E+03 -0.95125E-06 0.32426E-05 + 30 -0.2072916525E+03 -0.17233E-06 0.68790E-06 + 40 -0.2072916537E+03 -0.11845E-06 0.15279E-06 + 50 -0.2072916547E+03 -0.60384E-07 0.22521E-06 + 60 -0.2072916550E+03 -0.13263E-07 0.61847E-07 + 70 -0.2072916550E+03 -0.24240E-08 0.67880E-08 + 80 -0.2072916550E+03 -0.93847E-09 0.24660E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072916550E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1467653811E+02 ( -0.30576E+00/electron) + hartree energy : 0.1252834462E+03 ( 0.26101E+01/electron) + exc-corr energy : -0.5114397426E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8229162338E+02 ( -0.39186E+01/ion) + + kinetic (planewave) : 0.1453362429E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3428754233E+03 ( -0.71432E+01/electron) + V_nl (planewave) : -0.1600323273E+01 ( -0.33340E-01/electron) + V_Coul (planewave) : 0.2505668925E+03 ( 0.52201E+01/electron) + V_xc. (planewave) : -0.6610392694E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100983332E+01 + + orbital energies: + 0.2199763E+00 ( 5.986eV) + 0.1968940E+00 ( 5.358eV) + 0.1835461E+00 ( 4.995eV) + 0.1609000E+00 ( 4.378eV) + 0.1537049E+00 ( 4.183eV) + 0.1525894E+00 ( 4.152eV) + 0.1446224E+00 ( 3.935eV) + 0.1273787E+00 ( 3.466eV) + 0.1253280E+00 ( 3.410eV) + 0.1208778E+00 ( 3.289eV) + 0.8402941E-01 ( 2.287eV) + 0.7593569E-01 ( 2.066eV) + 0.7058741E-01 ( 1.921eV) + 0.6074257E-01 ( 1.653eV) + 0.4592380E-01 ( 1.250eV) + 0.4203530E-01 ( 1.144eV) + 0.3175868E-01 ( 0.864eV) + 0.2590654E-01 ( 0.705eV) + 0.1966929E-01 ( 0.535eV) + 0.1186259E-01 ( 0.323eV) + -0.2504992E-01 ( -0.682eV) + -0.3010271E-01 ( -0.819eV) + -0.5447505E-01 ( -1.482eV) + -0.6927056E-01 ( -1.885eV) + -0.7086735E-01 ( -1.928eV) + -0.7388522E-01 ( -2.011eV) + -0.8688573E-01 ( -2.364eV) + -0.1065765E+00 ( -2.900eV) + -0.1266356E+00 ( -3.446eV) + -0.1393170E+00 ( -3.791eV) + -0.1784606E+00 ( -4.856eV) + -0.1804666E+00 ( -4.911eV) + -0.1866268E+00 ( -5.078eV) + -0.1926872E+00 ( -5.243eV) + -0.3167913E+00 ( -8.620eV) + -0.3173719E+00 ( -8.636eV) + -0.4517173E+00 ( -12.292eV) + -0.4519317E+00 ( -12.298eV) + -0.4670596E+00 ( -12.709eV) + -0.4793216E+00 ( -13.043eV) + -0.5841144E+00 ( -15.895eV) + -0.5924364E+00 ( -16.121eV) + -0.5956854E+00 ( -16.210eV) + -0.5975599E+00 ( -16.261eV) + -0.6952610E+00 ( -18.919eV) + -0.6978156E+00 ( -18.989eV) + -0.8117130E+00 ( -22.088eV) + -0.8124520E+00 ( -22.108eV) + + Total PSPW energy : -0.2072916550E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598986E+01 + main loop : 0.711393E+02 + epilogue : 0.617409E-01 + total : 0.771909E+02 + cputime/step: 0.404201E+00 ( 176 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.570164E+00 0.323957E-02 + dot products : 0.177137E+02 0.100646E+00 + geodesic : 0.107239E+02 0.609314E-01 + ffm_dgemm : 0.301457E+01 0.171282E-01 + fmf_dgemm : 0.814397E+01 0.462726E-01 + m_diagonalize : 0.879314E-01 0.499610E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.124284E+01 0.706157E-02 + local pseudopotentials : 0.108290E-02 0.615282E-05 + non-local pseudopotentials : 0.205729E+02 0.116891E+00 + hartree potentials : 0.363398E-01 0.206476E-03 + ion-ion interaction : 0.229427E+01 0.130356E-01 + structure factors : 0.427464E+00 0.242877E-02 + phase factors : 0.710487E-04 0.403686E-06 + masking and packing : 0.184921E+01 0.105069E-01 + queue fft : 0.266359E+02 0.151340E+00 + queue fft (serial) : 0.183368E+02 0.104186E+00 + queue fft (message passing): 0.720482E+01 0.409365E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992367226452 48.00000000000000 7.6327735484937875E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.143 0.000 > + a3=< 1.472 4.395 16.028 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.143 c= 16.684 + alpha= 74.727 beta= 86.730 gamma= 96.665 + omega= 1475.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99470922 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072958483E+03 -0.38066E-05 0.16699E-03 + 20 -0.2072958587E+03 -0.29814E-06 0.90547E-06 + 30 -0.2072958599E+03 -0.51174E-07 0.17041E-06 + 40 -0.2072958602E+03 -0.13179E-07 0.23757E-07 + 50 -0.2072958603E+03 -0.66893E-08 0.84778E-08 + 60 -0.2072958603E+03 -0.12150E-08 0.43734E-08 + 70 -0.2072958603E+03 -0.87948E-09 0.59903E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:40:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072958603E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1470481393E+02 ( -0.30635E+00/electron) + hartree energy : 0.1254505532E+03 ( 0.26136E+01/electron) + exc-corr energy : -0.5114195518E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8210013451E+02 ( -0.39095E+01/ion) + + kinetic (planewave) : 0.1453411622E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3432392819E+03 ( -0.71508E+01/electron) + V_nl (planewave) : -0.1606204193E+01 ( -0.33463E-01/electron) + V_Coul (planewave) : 0.2509011065E+03 ( 0.52271E+01/electron) + V_xc. (planewave) : -0.6610159654E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101174462E+01 + + orbital energies: + 0.2191860E+00 ( 5.964eV) + 0.1964422E+00 ( 5.346eV) + 0.1828300E+00 ( 4.975eV) + 0.1602489E+00 ( 4.361eV) + 0.1528649E+00 ( 4.160eV) + 0.1516692E+00 ( 4.127eV) + 0.1445158E+00 ( 3.933eV) + 0.1269897E+00 ( 3.456eV) + 0.1250362E+00 ( 3.402eV) + 0.1204503E+00 ( 3.278eV) + 0.8387039E-01 ( 2.282eV) + 0.7593915E-01 ( 2.066eV) + 0.7043781E-01 ( 1.917eV) + 0.6008603E-01 ( 1.635eV) + 0.4569907E-01 ( 1.244eV) + 0.4162167E-01 ( 1.133eV) + 0.3146410E-01 ( 0.856eV) + 0.2535727E-01 ( 0.690eV) + 0.1961286E-01 ( 0.534eV) + 0.1207101E-01 ( 0.328eV) + -0.2509263E-01 ( -0.683eV) + -0.3009293E-01 ( -0.819eV) + -0.5465988E-01 ( -1.487eV) + -0.6926722E-01 ( -1.885eV) + -0.7086113E-01 ( -1.928eV) + -0.7421184E-01 ( -2.019eV) + -0.8712415E-01 ( -2.371eV) + -0.1067709E+00 ( -2.905eV) + -0.1270137E+00 ( -3.456eV) + -0.1395090E+00 ( -3.796eV) + -0.1786892E+00 ( -4.862eV) + -0.1806838E+00 ( -4.917eV) + -0.1867633E+00 ( -5.082eV) + -0.1928563E+00 ( -5.248eV) + -0.3172563E+00 ( -8.633eV) + -0.3177937E+00 ( -8.648eV) + -0.4522820E+00 ( -12.307eV) + -0.4525121E+00 ( -12.314eV) + -0.4675538E+00 ( -12.723eV) + -0.4798061E+00 ( -13.056eV) + -0.5845130E+00 ( -15.906eV) + -0.5927304E+00 ( -16.129eV) + -0.5955072E+00 ( -16.205eV) + -0.5973784E+00 ( -16.256eV) + -0.6952249E+00 ( -18.918eV) + -0.6977615E+00 ( -18.987eV) + -0.8120680E+00 ( -22.098eV) + -0.8128162E+00 ( -22.118eV) + + Total PSPW energy : -0.2072958603E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598739E+01 + main loop : 0.585366E+02 + epilogue : 0.615129E-01 + total : 0.645855E+02 + cputime/step: 0.400936E+00 ( 146 evalulations, 62 linesearches) + + +Time spent doing total step + FFTs : 0.474362E+00 0.324906E-02 + dot products : 0.140311E+02 0.961034E-01 + geodesic : 0.893274E+01 0.611832E-01 + ffm_dgemm : 0.246701E+01 0.168974E-01 + fmf_dgemm : 0.671184E+01 0.459715E-01 + m_diagonalize : 0.720544E-01 0.493523E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.103079E+01 0.706018E-02 + local pseudopotentials : 0.106812E-02 0.731586E-05 + non-local pseudopotentials : 0.164219E+02 0.112479E+00 + hartree potentials : 0.290585E-01 0.199031E-03 + ion-ion interaction : 0.200684E+01 0.137454E-01 + structure factors : 0.365535E+00 0.250367E-02 + phase factors : 0.700951E-04 0.480103E-06 + masking and packing : 0.154706E+01 0.105963E-01 + queue fft : 0.221169E+02 0.151486E+00 + queue fft (serial) : 0.152654E+02 0.104558E+00 + queue fft (message passing): 0.597389E+01 0.409171E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983546888041 48.00000000000000 1.6453111959435773E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.478 4.454 16.016 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.138 c= 16.689 + alpha= 74.523 beta= 86.732 gamma= 96.664 + omega= 1474.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99588936 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072916917E+03 -0.37070E-05 0.15230E-03 + 20 -0.2072917020E+03 -0.30917E-06 0.96517E-06 + 30 -0.2072917034E+03 -0.53410E-07 0.19083E-06 + 40 -0.2072917036E+03 -0.13833E-07 0.23441E-07 + 50 -0.2072917037E+03 -0.67712E-08 0.80068E-08 + 60 -0.2072917038E+03 -0.12278E-08 0.41099E-08 + 70 -0.2072917038E+03 -0.87877E-09 0.54154E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072917038E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1467588324E+02 ( -0.30575E+00/electron) + hartree energy : 0.1252821940E+03 ( 0.26100E+01/electron) + exc-corr energy : -0.5114411344E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8229362316E+02 ( -0.39187E+01/ion) + + kinetic (planewave) : 0.1453370555E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3428724408E+03 ( -0.71432E+01/electron) + V_nl (planewave) : -0.1600775879E+01 ( -0.33349E-01/electron) + V_Coul (planewave) : 0.2505643881E+03 ( 0.52201E+01/electron) + V_xc. (planewave) : -0.6610411013E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100978262E+01 + + orbital energies: + 0.2199770E+00 ( 5.986eV) + 0.1969070E+00 ( 5.358eV) + 0.1835413E+00 ( 4.994eV) + 0.1609025E+00 ( 4.378eV) + 0.1537006E+00 ( 4.182eV) + 0.1525858E+00 ( 4.152eV) + 0.1446294E+00 ( 3.936eV) + 0.1273858E+00 ( 3.466eV) + 0.1253252E+00 ( 3.410eV) + 0.1208717E+00 ( 3.289eV) + 0.8405201E-01 ( 2.287eV) + 0.7595772E-01 ( 2.067eV) + 0.7061277E-01 ( 1.921eV) + 0.6075085E-01 ( 1.653eV) + 0.4594786E-01 ( 1.250eV) + 0.4205881E-01 ( 1.144eV) + 0.3177384E-01 ( 0.865eV) + 0.2591794E-01 ( 0.705eV) + 0.1969668E-01 ( 0.536eV) + 0.1187656E-01 ( 0.323eV) + -0.2504650E-01 ( -0.682eV) + -0.3010228E-01 ( -0.819eV) + -0.5446759E-01 ( -1.482eV) + -0.6926985E-01 ( -1.885eV) + -0.7086527E-01 ( -1.928eV) + -0.7387505E-01 ( -2.010eV) + -0.8688790E-01 ( -2.364eV) + -0.1065774E+00 ( -2.900eV) + -0.1266334E+00 ( -3.446eV) + -0.1393246E+00 ( -3.791eV) + -0.1784563E+00 ( -4.856eV) + -0.1804486E+00 ( -4.910eV) + -0.1865917E+00 ( -5.077eV) + -0.1926659E+00 ( -5.243eV) + -0.3167922E+00 ( -8.620eV) + -0.3173728E+00 ( -8.636eV) + -0.4517155E+00 ( -12.292eV) + -0.4519301E+00 ( -12.298eV) + -0.4670755E+00 ( -12.710eV) + -0.4793418E+00 ( -13.044eV) + -0.5841271E+00 ( -15.895eV) + -0.5924356E+00 ( -16.121eV) + -0.5956450E+00 ( -16.208eV) + -0.5975308E+00 ( -16.260eV) + -0.6952576E+00 ( -18.919eV) + -0.6978121E+00 ( -18.989eV) + -0.8117126E+00 ( -22.088eV) + -0.8124520E+00 ( -22.108eV) + + Total PSPW energy : -0.2072917038E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598949E+01 + main loop : 0.597453E+02 + epilogue : 0.604799E-01 + total : 0.657952E+02 + cputime/step: 0.406430E+00 ( 147 evalulations, 62 linesearches) + + +Time spent doing total step + FFTs : 0.476894E+00 0.324418E-02 + dot products : 0.148178E+02 0.100801E+00 + geodesic : 0.892760E+01 0.607319E-01 + ffm_dgemm : 0.248948E+01 0.169353E-01 + fmf_dgemm : 0.672848E+01 0.457719E-01 + m_diagonalize : 0.726178E-01 0.493998E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.103668E+01 0.705224E-02 + local pseudopotentials : 0.105906E-02 0.720446E-05 + non-local pseudopotentials : 0.172877E+02 0.117603E+00 + hartree potentials : 0.305991E-01 0.208157E-03 + ion-ion interaction : 0.200673E+01 0.136512E-01 + structure factors : 0.362625E+00 0.246683E-02 + phase factors : 0.660419E-04 0.449265E-06 + masking and packing : 0.157409E+01 0.107081E-01 + queue fft : 0.223783E+02 0.152233E+00 + queue fft (serial) : 0.153263E+02 0.104261E+00 + queue fft (message passing): 0.613050E+01 0.417041E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997798249728 48.00000000000002 2.2017502722349036E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.141 0.000 > + a3=< 1.478 4.453 16.013 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.141 c= 16.686 + alpha= 74.523 beta= 86.732 gamma= 96.664 + omega= 1474.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3379 waves 3379 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3379 waves 3379 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99592635 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072908813E+03 -0.28063E-07 0.17946E-05 + 20 -0.2072908814E+03 -0.26482E-08 0.71558E-08 + 30 -0.2072908814E+03 -0.43754E-09 0.27476E-08 + 40 -0.2072908814E+03 -0.38038E-09 0.92674E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:42:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072908814E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1467414122E+02 ( -0.30571E+00/electron) + hartree energy : 0.1252791540E+03 ( 0.26100E+01/electron) + exc-corr energy : -0.5114425673E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8229762860E+02 ( -0.39189E+01/ion) + + kinetic (planewave) : 0.1453358771E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3428643763E+03 ( -0.71430E+01/electron) + V_nl (planewave) : -0.1599650922E+01 ( -0.33326E-01/electron) + V_Coul (planewave) : 0.2505583081E+03 ( 0.52200E+01/electron) + V_xc. (planewave) : -0.6610429916E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100967094E+01 + + orbital energies: + 0.2199725E+00 ( 5.986eV) + 0.1969452E+00 ( 5.359eV) + 0.1835456E+00 ( 4.995eV) + 0.1609227E+00 ( 4.379eV) + 0.1537055E+00 ( 4.183eV) + 0.1525753E+00 ( 4.152eV) + 0.1446591E+00 ( 3.936eV) + 0.1274220E+00 ( 3.467eV) + 0.1253047E+00 ( 3.410eV) + 0.1208334E+00 ( 3.288eV) + 0.8411364E-01 ( 2.289eV) + 0.7602779E-01 ( 2.069eV) + 0.7068609E-01 ( 1.923eV) + 0.6079167E-01 ( 1.654eV) + 0.4602838E-01 ( 1.253eV) + 0.4209647E-01 ( 1.146eV) + 0.3180677E-01 ( 0.866eV) + 0.2594299E-01 ( 0.706eV) + 0.1976432E-01 ( 0.538eV) + 0.1195879E-01 ( 0.325eV) + -0.2504449E-01 ( -0.682eV) + -0.3010454E-01 ( -0.819eV) + -0.5445330E-01 ( -1.482eV) + -0.6924306E-01 ( -1.884eV) + -0.7081350E-01 ( -1.927eV) + -0.7386504E-01 ( -2.010eV) + -0.8690759E-01 ( -2.365eV) + -0.1065697E+00 ( -2.900eV) + -0.1266269E+00 ( -3.446eV) + -0.1393518E+00 ( -3.792eV) + -0.1784593E+00 ( -4.856eV) + -0.1804162E+00 ( -4.909eV) + -0.1865250E+00 ( -5.076eV) + -0.1926271E+00 ( -5.242eV) + -0.3167930E+00 ( -8.620eV) + -0.3173300E+00 ( -8.635eV) + -0.4517358E+00 ( -12.292eV) + -0.4519541E+00 ( -12.298eV) + -0.4670951E+00 ( -12.710eV) + -0.4793650E+00 ( -13.044eV) + -0.5841580E+00 ( -15.896eV) + -0.5924383E+00 ( -16.121eV) + -0.5955656E+00 ( -16.206eV) + -0.5974732E+00 ( -16.258eV) + -0.6952467E+00 ( -18.919eV) + -0.6978011E+00 ( -18.988eV) + -0.8117349E+00 ( -22.089eV) + -0.8124751E+00 ( -22.109eV) + + Total PSPW energy : -0.2072908814E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598909E+01 + main loop : 0.288869E+02 + epilogue : 0.638700E-01 + total : 0.349398E+02 + cputime/step: 0.390363E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.242382E+00 0.327543E-02 + dot products : 0.693928E+01 0.937741E-01 + geodesic : 0.400915E+01 0.541778E-01 + ffm_dgemm : 0.122000E+01 0.164866E-01 + fmf_dgemm : 0.323924E+01 0.437735E-01 + m_diagonalize : 0.368700E-01 0.498243E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.521795E+00 0.705129E-02 + local pseudopotentials : 0.109792E-02 0.148367E-04 + non-local pseudopotentials : 0.821841E+01 0.111060E+00 + hartree potentials : 0.144165E-01 0.194817E-03 + ion-ion interaction : 0.114678E+01 0.154970E-01 + structure factors : 0.194270E+00 0.262527E-02 + phase factors : 0.700951E-04 0.947231E-06 + masking and packing : 0.761706E+00 0.102933E-01 + queue fft : 0.109902E+02 0.148516E+00 + queue fft (serial) : 0.767086E+01 0.103660E+00 + queue fft (message passing): 0.286576E+01 0.387265E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:42:10 2011 <<< +warning: line search wanted E= -207.301096 found E= -207.285221 Giving up search, set alpha= 0.01 + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82856727 9.23912259 4.66075767 + 2 Si 14.0000 5.35186366 10.67227305 11.35944536 + 3 Si 14.0000 1.83238216 14.61800038 4.66316070 + 4 Si 14.0000 5.34804877 5.29339526 11.35704233 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32912689 17.55431312 16.01924182 + 7 Mg 12.0000 2.85130404 2.35708252 0.00096121 + 8 O 8.0000 1.30927836 13.85532502 1.88397588 + 9 O 8.0000 5.87115257 6.05607062 14.13622715 + 10 O 8.0000 4.14181713 10.80617676 1.80387486 + 11 O 8.0000 3.03861381 9.10521888 14.21632817 + 12 O 8.0000 1.30300418 8.47871744 1.88397588 + 13 O 8.0000 5.87742675 11.43267820 14.13622715 + 14 O 8.0000 0.62752091 16.51988585 5.57663267 + 15 O 8.0000 6.55291002 3.39150979 10.44357035 + 16 O 8.0000 3.48305157 15.90496696 5.59745894 + 17 O 8.0000 3.69737936 4.00642868 10.42274409 + 18 O 8.0000 1.89991126 12.19596125 5.58143874 + 19 O 8.0000 5.28051968 7.71543439 10.43876429 + 20 H 1.0000 4.40078818 11.21865534 3.25210121 + 21 H 1.0000 2.77964276 8.69274030 12.76810181 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.477 4.439 16.020 > + a= 5.743 b= 16.138 c= 16.689 + alpha= 74.574 beta= 86.732 gamma= 96.664 + omega= 1474.7 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:42:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.138 0.000 > + a3=< 1.477 4.439 16.020 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.138 c= 16.689 + alpha= 74.574 beta= 86.732 gamma= 96.664 + omega= 1474.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3382 waves 3382 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3382 waves 3382 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99557924 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:42:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072937909E+03 -0.32374E-06 0.13760E-04 + 20 -0.2072937918E+03 -0.34754E-07 0.71066E-07 + 30 -0.2072937921E+03 -0.28177E-07 0.40495E-07 + 40 -0.2072937923E+03 -0.11806E-07 0.24787E-07 + 50 -0.2072937924E+03 -0.32798E-08 0.62614E-08 + 60 -0.2072937924E+03 -0.85058E-09 0.82919E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072937924E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1468041286E+02 ( -0.30584E+00/electron) + hartree energy : 0.1253296227E+03 ( 0.26110E+01/electron) + exc-corr energy : -0.5114389506E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8224377851E+02 ( -0.39164E+01/ion) + + kinetic (planewave) : 0.1453416415E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3429731936E+03 ( -0.71453E+01/electron) + V_nl (planewave) : -0.1604189395E+01 ( -0.33421E-01/electron) + V_Coul (planewave) : 0.2506592454E+03 ( 0.52221E+01/electron) + V_xc. (planewave) : -0.6610391675E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1101006241E+01 + + orbital energies: + 0.2196245E+00 ( 5.976eV) + 0.1969660E+00 ( 5.360eV) + 0.1835120E+00 ( 4.994eV) + 0.1607668E+00 ( 4.375eV) + 0.1534964E+00 ( 4.177eV) + 0.1523743E+00 ( 4.146eV) + 0.1447447E+00 ( 3.939eV) + 0.1274293E+00 ( 3.468eV) + 0.1251320E+00 ( 3.405eV) + 0.1206529E+00 ( 3.283eV) + 0.8402759E-01 ( 2.287eV) + 0.7608701E-01 ( 2.070eV) + 0.7066995E-01 ( 1.923eV) + 0.6074936E-01 ( 1.653eV) + 0.4587899E-01 ( 1.248eV) + 0.4199261E-01 ( 1.143eV) + 0.3182604E-01 ( 0.866eV) + 0.2586447E-01 ( 0.704eV) + 0.1977194E-01 ( 0.538eV) + 0.1202926E-01 ( 0.327eV) + -0.2503261E-01 ( -0.681eV) + -0.3009192E-01 ( -0.819eV) + -0.5453884E-01 ( -1.484eV) + -0.6917672E-01 ( -1.882eV) + -0.7075997E-01 ( -1.925eV) + -0.7401672E-01 ( -2.014eV) + -0.8696256E-01 ( -2.366eV) + -0.1066165E+00 ( -2.901eV) + -0.1266676E+00 ( -3.447eV) + -0.1393905E+00 ( -3.793eV) + -0.1785562E+00 ( -4.859eV) + -0.1804867E+00 ( -4.911eV) + -0.1866586E+00 ( -5.079eV) + -0.1927673E+00 ( -5.246eV) + -0.3170872E+00 ( -8.628eV) + -0.3176713E+00 ( -8.644eV) + -0.4520023E+00 ( -12.300eV) + -0.4522161E+00 ( -12.306eV) + -0.4669816E+00 ( -12.707eV) + -0.4792373E+00 ( -13.041eV) + -0.5841342E+00 ( -15.895eV) + -0.5924468E+00 ( -16.121eV) + -0.5955513E+00 ( -16.206eV) + -0.5974051E+00 ( -16.256eV) + -0.6950905E+00 ( -18.915eV) + -0.6976439E+00 ( -18.984eV) + -0.8119371E+00 ( -22.094eV) + -0.8126752E+00 ( -22.114eV) + + Total PSPW energy : -0.2072937924E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52890 -0.01568 0.01255 ) + ( 0.04789 -0.01555 -0.07992 ) + ( 0.02570 -0.08841 0.03686 ) + =================================================== + |S| = 0.54672E+00 + pressure = -.169E+00 au + = -.498E+02 Mbar + = -.498E+04 GPa + = -.491E+08 atm + + + dE/da = -0.53089 + dE/db = -0.01555 + dE/dc = 0.01524 + dE/dalpha = 1.43285 + dE/dbeta = -0.15348 + dE/dgamma = 0.12155 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.593831E+01 + main loop : 0.624612E+02 + epilogue : 0.593710E-01 + total : 0.684588E+02 + cputime/step: 0.469633E+00 ( 133 evalulations, 57 linesearches) + + +Time spent doing total step + FFTs : 0.506046E+00 0.380486E-02 + dot products : 0.144288E+02 0.108487E+00 + geodesic : 0.855643E+01 0.643340E-01 + ffm_dgemm : 0.229897E+01 0.172855E-01 + fmf_dgemm : 0.597671E+01 0.449377E-01 + m_diagonalize : 0.682235E-01 0.512958E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.939984E+00 0.706755E-02 + local pseudopotentials : 0.769496E-02 0.578568E-04 + non-local pseudopotentials : 0.160475E+02 0.120658E+00 + hartree potentials : 0.275774E-01 0.207349E-03 + ion-ion interaction : 0.262056E+01 0.197034E-01 + structure factors : 0.355437E+00 0.267246E-02 + phase factors : 0.677109E-04 0.509104E-06 + masking and packing : 0.142502E+01 0.107144E-01 + queue fft : 0.201817E+02 0.151742E+00 + queue fft (serial) : 0.138641E+02 0.104241E+00 + queue fft (message passing): 0.549875E+01 0.413440E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -207.29379239 2.3D-03 1.43285 0.18548 0.00029 0.00167 5703.1 + ok ok + + Limiting step in negative mode 1 eval=-2.4D+00 grad= 1.4D+00 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99908791932543 48.00000000000001 9.1208067456705066E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.705 -0.666 0.000 > + a2=< 0.000 16.125 0.000 > + a3=< 1.512 4.786 15.903 > + reciprocal: b1=< 1.101 0.000 -0.105 > + b2=< 0.045 0.390 -0.122 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.744 b= 16.125 c= 16.676 + alpha= 73.324 beta= 86.744 gamma= 96.657 + omega= 1463.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00486613 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072830309E+03 -0.10827E-03 0.57610E-02 + 20 -0.2072833399E+03 -0.97098E-05 0.22841E-04 + 30 -0.2072833836E+03 -0.20010E-05 0.53615E-05 + 40 -0.2072833993E+03 -0.16037E-05 0.24391E-05 + 50 -0.2072834129E+03 -0.81170E-06 0.33558E-05 + 60 -0.2072834164E+03 -0.14876E-06 0.57868E-06 + 70 -0.2072834171E+03 -0.26965E-07 0.87276E-07 + 80 -0.2072834172E+03 -0.44782E-08 0.45345E-08 + 90 -0.2072834172E+03 -0.13737E-08 0.14980E-08 + 100 -0.2072834172E+03 -0.90660E-09 0.18871E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072834172E+03 ( -0.98706E+01/ion) + total orbital energy: -0.1441597480E+02 ( -0.30033E+00/electron) + hartree energy : 0.1242829752E+03 ( 0.25892E+01/electron) + exc-corr energy : -0.5118016600E+02 ( -0.10663E+01/electron) + ion-ion energy : -0.8355378816E+02 ( -0.39788E+01/ion) + + kinetic (planewave) : 0.1454477492E+03 ( 0.30302E+01/electron) + V_local (planewave) : -0.3406831693E+03 ( -0.70976E+01/electron) + V_nl (planewave) : -0.1597018160E+01 ( -0.33271E-01/electron) + V_Coul (planewave) : 0.2485659505E+03 ( 0.51785E+01/electron) + V_xc. (planewave) : -0.6614948703E+02 ( -0.13781E+01/electron) + Virial Coefficient : -0.1099114458E+01 + + orbital energies: + 0.2237525E+00 ( 6.089eV) + 0.2010255E+00 ( 5.470eV) + 0.1878947E+00 ( 5.113eV) + 0.1648109E+00 ( 4.485eV) + 0.1576282E+00 ( 4.289eV) + 0.1563771E+00 ( 4.255eV) + 0.1485343E+00 ( 4.042eV) + 0.1317711E+00 ( 3.586eV) + 0.1282142E+00 ( 3.489eV) + 0.1241361E+00 ( 3.378eV) + 0.8669827E-01 ( 2.359eV) + 0.7753505E-01 ( 2.110eV) + 0.7349347E-01 ( 2.000eV) + 0.6527665E-01 ( 1.776eV) + 0.4840017E-01 ( 1.317eV) + 0.4528522E-01 ( 1.232eV) + 0.3450986E-01 ( 0.939eV) + 0.3034923E-01 ( 0.826eV) + 0.2204307E-01 ( 0.600eV) + 0.1366397E-01 ( 0.372eV) + -0.2458876E-01 ( -0.669eV) + -0.2970801E-01 ( -0.808eV) + -0.5258584E-01 ( -1.431eV) + -0.6819977E-01 ( -1.856eV) + -0.6905814E-01 ( -1.879eV) + -0.7280061E-01 ( -1.981eV) + -0.8523903E-01 ( -2.319eV) + -0.1053275E+00 ( -2.866eV) + -0.1244573E+00 ( -3.387eV) + -0.1379377E+00 ( -3.754eV) + -0.1763011E+00 ( -4.797eV) + -0.1780956E+00 ( -4.846eV) + -0.1838757E+00 ( -5.004eV) + -0.1891172E+00 ( -5.146eV) + -0.3130556E+00 ( -8.519eV) + -0.3135864E+00 ( -8.533eV) + -0.4470308E+00 ( -12.164eV) + -0.4472400E+00 ( -12.170eV) + -0.4627749E+00 ( -12.593eV) + -0.4752396E+00 ( -12.932eV) + -0.5816660E+00 ( -15.828eV) + -0.5900776E+00 ( -16.057eV) + -0.5946117E+00 ( -16.180eV) + -0.5970580E+00 ( -16.247eV) + -0.6948102E+00 ( -18.907eV) + -0.6975453E+00 ( -18.981eV) + -0.8083377E+00 ( -21.996eV) + -0.8090612E+00 ( -22.016eV) + + Total PSPW energy : -0.2072834172E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599779E+01 + main loop : 0.856479E+02 + epilogue : 0.647810E-01 + total : 0.917104E+02 + cputime/step: 0.402103E+00 ( 213 evalulations, 94 linesearches) + + +Time spent doing total step + FFTs : 0.686994E+00 0.322532E-02 + dot products : 0.214395E+02 0.100655E+00 + geodesic : 0.141906E+02 0.666227E-01 + ffm_dgemm : 0.367821E+01 0.172686E-01 + fmf_dgemm : 0.968497E+01 0.454694E-01 + m_diagonalize : 0.108815E+00 0.510868E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.150328E+01 0.705765E-02 + local pseudopotentials : 0.109196E-02 0.512656E-05 + non-local pseudopotentials : 0.234845E+02 0.110256E+00 + hartree potentials : 0.438178E-01 0.205717E-03 + ion-ion interaction : 0.286785E+01 0.134641E-01 + structure factors : 0.518267E+00 0.243318E-02 + phase factors : 0.729561E-04 0.342517E-06 + masking and packing : 0.220376E+01 0.103463E-01 + queue fft : 0.318430E+02 0.149498E+00 + queue fft (serial) : 0.221231E+02 0.103864E+00 + queue fft (message passing): 0.843391E+01 0.395958E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:50 2011 <<< + Line search: + step= 0.24 grad=-1.3D-01 hess= 7.3D-01 energy= -207.283417 mode=bracket + new step= 0.09 predicted energy= -207.299794 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983203290054 47.99999999999999 1.6796709946476085E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.133 0.000 > + a3=< 1.490 4.570 15.977 > + reciprocal: b1=< 1.101 0.000 -0.103 > + b2=< 0.045 0.389 -0.116 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.743 b= 16.133 c= 16.685 + alpha= 74.102 beta= 86.736 gamma= 96.662 + omega= 1470.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3362 waves 3362 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3362 waves 3362 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99902940 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072765885E+03 -0.42846E-04 0.23640E-02 + 20 -0.2072767065E+03 -0.36193E-05 0.67389E-05 + 30 -0.2072767253E+03 -0.11349E-05 0.20794E-05 + 40 -0.2072767364E+03 -0.11930E-05 0.22988E-05 + - 10 steepest descent iterations performed + 50 -0.2072767414E+03 -0.28965E-06 0.24100E-06 + 60 -0.2072767437E+03 -0.20520E-06 0.38360E-06 + 70 -0.2072767455E+03 -0.13478E-06 0.46826E-06 + 80 -0.2072767461E+03 -0.13542E-07 0.10189E-06 + 90 -0.2072767461E+03 -0.23419E-08 0.27949E-08 + 100 -0.2072767461E+03 -0.90334E-09 0.28979E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:46:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072767461E+03 ( -0.98703E+01/ion) + total orbital energy: -0.1458450174E+02 ( -0.30384E+00/electron) + hartree energy : 0.1249155807E+03 ( 0.26024E+01/electron) + exc-corr energy : -0.5115389130E+02 ( -0.10657E+01/electron) + ion-ion energy : -0.8273900446E+02 ( -0.39400E+01/ion) + + kinetic (planewave) : 0.1453388388E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3420602273E+03 ( -0.71263E+01/electron) + V_nl (planewave) : -0.1578042509E+01 ( -0.32876E-01/electron) + V_Coul (planewave) : 0.2498311614E+03 ( 0.52048E+01/electron) + V_xc. (planewave) : -0.6611623202E+02 ( -0.13774E+01/electron) + Virial Coefficient : -0.1100348275E+01 + + orbital energies: + 0.2213157E+00 ( 6.022eV) + 0.1986176E+00 ( 5.405eV) + 0.1851549E+00 ( 5.038eV) + 0.1623488E+00 ( 4.418eV) + 0.1554929E+00 ( 4.231eV) + 0.1540659E+00 ( 4.192eV) + 0.1463775E+00 ( 3.983eV) + 0.1291383E+00 ( 3.514eV) + 0.1262437E+00 ( 3.435eV) + 0.1218182E+00 ( 3.315eV) + 0.8503378E-01 ( 2.314eV) + 0.7671848E-01 ( 2.088eV) + 0.7191277E-01 ( 1.957eV) + 0.6260323E-01 ( 1.704eV) + 0.4692804E-01 ( 1.277eV) + 0.4320053E-01 ( 1.176eV) + 0.3286779E-01 ( 0.894eV) + 0.2776335E-01 ( 0.755eV) + 0.2075295E-01 ( 0.565eV) + 0.1259352E-01 ( 0.343eV) + -0.2509756E-01 ( -0.683eV) + -0.2996488E-01 ( -0.815eV) + -0.5380550E-01 ( -1.464eV) + -0.6898252E-01 ( -1.877eV) + -0.7049352E-01 ( -1.918eV) + -0.7313900E-01 ( -1.990eV) + -0.8640605E-01 ( -2.351eV) + -0.1059957E+00 ( -2.884eV) + -0.1258628E+00 ( -3.425eV) + -0.1388386E+00 ( -3.778eV) + -0.1778328E+00 ( -4.839eV) + -0.1795993E+00 ( -4.887eV) + -0.1857192E+00 ( -5.054eV) + -0.1916485E+00 ( -5.215eV) + -0.3159767E+00 ( -8.598eV) + -0.3164542E+00 ( -8.611eV) + -0.4503718E+00 ( -12.255eV) + -0.4505997E+00 ( -12.262eV) + -0.4654997E+00 ( -12.667eV) + -0.4778268E+00 ( -13.002eV) + -0.5834109E+00 ( -15.876eV) + -0.5917658E+00 ( -16.103eV) + -0.5953207E+00 ( -16.200eV) + -0.5973677E+00 ( -16.255eV) + -0.6951111E+00 ( -18.915eV) + -0.6977224E+00 ( -18.986eV) + -0.8108291E+00 ( -22.064eV) + -0.8115562E+00 ( -22.084eV) + + Total PSPW energy : -0.2072767461E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599163E+01 + main loop : 0.892663E+02 + epilogue : 0.657480E-01 + total : 0.953237E+02 + cputime/step: 0.396739E+00 ( 225 evalulations, 95 linesearches) + + +Time spent doing total step + FFTs : 0.727040E+00 0.323129E-02 + dot products : 0.223427E+02 0.993008E-01 + geodesic : 0.130685E+02 0.580822E-01 + ffm_dgemm : 0.419659E+01 0.186515E-01 + fmf_dgemm : 0.979679E+01 0.435413E-01 + m_diagonalize : 0.110428E+00 0.490792E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.158638E+01 0.705059E-02 + local pseudopotentials : 0.106406E-02 0.472916E-05 + non-local pseudopotentials : 0.247322E+02 0.109921E+00 + hartree potentials : 0.420992E-01 0.187108E-03 + ion-ion interaction : 0.286866E+01 0.127496E-01 + structure factors : 0.532125E+00 0.236500E-02 + phase factors : 0.667572E-04 0.296699E-06 + masking and packing : 0.237798E+01 0.105688E-01 + queue fft : 0.342118E+02 0.152053E+00 + queue fft (serial) : 0.236028E+02 0.104901E+00 + queue fft (message passing): 0.925083E+01 0.411148E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:46:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:46:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994532945962 48.00000000000000 5.4670540379220256E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.137 0.000 > + a3=< 1.480 4.472 16.010 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.113 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.137 c= 16.688 + alpha= 74.456 beta= 86.733 gamma= 96.664 + omega= 1473.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3377 waves 3377 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3377 waves 3377 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99643578 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:46:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072903794E+03 -0.11526E-04 0.53195E-03 + 20 -0.2072904184E+03 -0.15419E-05 0.59008E-05 + 30 -0.2072904246E+03 -0.20966E-06 0.10167E-05 + 40 -0.2072904259E+03 -0.10739E-06 0.12053E-06 + 50 -0.2072904268E+03 -0.71319E-07 0.20232E-06 + 60 -0.2072904272E+03 -0.19218E-07 0.95957E-07 + 70 -0.2072904273E+03 -0.29253E-08 0.10891E-07 + 80 -0.2072904273E+03 -0.97560E-09 0.38923E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072904273E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1465975641E+02 ( -0.30541E+00/electron) + hartree energy : 0.1252235619E+03 ( 0.26088E+01/electron) + exc-corr energy : -0.5114645608E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8236772525E+02 ( -0.39223E+01/ion) + + kinetic (planewave) : 0.1453424333E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3427438501E+03 ( -0.71405E+01/electron) + V_nl (planewave) : -0.1598391065E+01 ( -0.33300E-01/electron) + V_Coul (planewave) : 0.2504471238E+03 ( 0.52176E+01/electron) + V_xc. (planewave) : -0.6610707233E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100863568E+01 + + orbital energies: + 0.2201869E+00 ( 5.992eV) + 0.1971467E+00 ( 5.365eV) + 0.1837673E+00 ( 5.001eV) + 0.1611113E+00 ( 4.384eV) + 0.1539562E+00 ( 4.189eV) + 0.1527377E+00 ( 4.156eV) + 0.1448825E+00 ( 3.942eV) + 0.1276534E+00 ( 3.474eV) + 0.1255796E+00 ( 3.417eV) + 0.1211576E+00 ( 3.297eV) + 0.8417851E-01 ( 2.291eV) + 0.7607781E-01 ( 2.070eV) + 0.7083031E-01 ( 1.927eV) + 0.6102201E-01 ( 1.661eV) + 0.4610924E-01 ( 1.255eV) + 0.4226128E-01 ( 1.150eV) + 0.3191894E-01 ( 0.869eV) + 0.2615512E-01 ( 0.712eV) + 0.1984032E-01 ( 0.540eV) + 0.1204040E-01 ( 0.328eV) + -0.2500643E-01 ( -0.680eV) + -0.3006668E-01 ( -0.818eV) + -0.5440159E-01 ( -1.480eV) + -0.6918072E-01 ( -1.883eV) + -0.7074763E-01 ( -1.925eV) + -0.7377363E-01 ( -2.007eV) + -0.8677739E-01 ( -2.361eV) + -0.1065002E+00 ( -2.898eV) + -0.1265235E+00 ( -3.443eV) + -0.1392668E+00 ( -3.790eV) + -0.1783115E+00 ( -4.852eV) + -0.1802834E+00 ( -4.906eV) + -0.1864482E+00 ( -5.074eV) + -0.1924775E+00 ( -5.238eV) + -0.3165223E+00 ( -8.613eV) + -0.3170379E+00 ( -8.627eV) + -0.4514363E+00 ( -12.284eV) + -0.4516566E+00 ( -12.290eV) + -0.4668303E+00 ( -12.703eV) + -0.4790991E+00 ( -13.037eV) + -0.5839945E+00 ( -15.891eV) + -0.5923152E+00 ( -16.118eV) + -0.5955788E+00 ( -16.207eV) + -0.5974888E+00 ( -16.259eV) + -0.6952260E+00 ( -18.918eV) + -0.6977905E+00 ( -18.988eV) + -0.8115044E+00 ( -22.082eV) + -0.8122453E+00 ( -22.102eV) + + Total PSPW energy : -0.2072904273E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598930E+01 + main loop : 0.745365E+02 + epilogue : 0.666549E-01 + total : 0.805924E+02 + cputime/step: 0.416405E+00 ( 179 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.581016E+00 0.324590E-02 + dot products : 0.187079E+02 0.104513E+00 + geodesic : 0.116472E+02 0.650683E-01 + ffm_dgemm : 0.333481E+01 0.186302E-01 + fmf_dgemm : 0.829725E+01 0.463533E-01 + m_diagonalize : 0.901482E-01 0.503621E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126083E+01 0.704372E-02 + local pseudopotentials : 0.114703E-02 0.640800E-05 + non-local pseudopotentials : 0.208417E+02 0.116434E+00 + hartree potentials : 0.364528E-01 0.203647E-03 + ion-ion interaction : 0.229308E+01 0.128105E-01 + structure factors : 0.432988E+00 0.241893E-02 + phase factors : 0.708103E-04 0.395588E-06 + masking and packing : 0.204404E+01 0.114192E-01 + queue fft : 0.282499E+02 0.157821E+00 + queue fft (serial) : 0.191386E+02 0.106919E+00 + queue fft (message passing): 0.799215E+01 0.446489E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996157327530 47.99999999999999 3.8426724700002524E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.140 0.000 > + a3=< 1.473 4.407 16.031 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.743 b= 16.140 c= 16.691 + alpha= 74.691 beta= 86.731 gamma= 96.665 + omega= 1475.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99472674 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072946265E+03 -0.47069E-05 0.21804E-03 + 20 -0.2072946399E+03 -0.42090E-06 0.12664E-05 + 30 -0.2072946417E+03 -0.62884E-07 0.23249E-06 + 40 -0.2072946420E+03 -0.16670E-07 0.25720E-07 + 50 -0.2072946421E+03 -0.83526E-08 0.12333E-07 + 60 -0.2072946421E+03 -0.18962E-08 0.63418E-08 + 70 -0.2072946421E+03 -0.94916E-09 0.54649E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:48:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072946421E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1470377629E+02 ( -0.30633E+00/electron) + hartree energy : 0.1254303864E+03 ( 0.26131E+01/electron) + exc-corr energy : -0.5114084330E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8211973824E+02 ( -0.39105E+01/ion) + + kinetic (planewave) : 0.1453324162E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3431930470E+03 ( -0.71499E+01/electron) + V_nl (planewave) : -0.1603816207E+01 ( -0.33413E-01/electron) + V_Coul (planewave) : 0.2508607728E+03 ( 0.52263E+01/electron) + V_xc. (planewave) : -0.6610010211E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101173411E+01 + + orbital energies: + 0.2192519E+00 ( 5.966eV) + 0.1964075E+00 ( 5.345eV) + 0.1828710E+00 ( 4.976eV) + 0.1603874E+00 ( 4.364eV) + 0.1531146E+00 ( 4.166eV) + 0.1518839E+00 ( 4.133eV) + 0.1444608E+00 ( 3.931eV) + 0.1270127E+00 ( 3.456eV) + 0.1248945E+00 ( 3.399eV) + 0.1204222E+00 ( 3.277eV) + 0.8379786E-01 ( 2.280eV) + 0.7587437E-01 ( 2.065eV) + 0.7037208E-01 ( 1.915eV) + 0.6016312E-01 ( 1.637eV) + 0.4563849E-01 ( 1.242eV) + 0.4170301E-01 ( 1.135eV) + 0.3145323E-01 ( 0.856eV) + 0.2537879E-01 ( 0.691eV) + 0.1951776E-01 ( 0.531eV) + 0.1194270E-01 ( 0.325eV) + -0.2506594E-01 ( -0.682eV) + -0.3007674E-01 ( -0.818eV) + -0.5467545E-01 ( -1.488eV) + -0.6920109E-01 ( -1.883eV) + -0.7077672E-01 ( -1.926eV) + -0.7421525E-01 ( -2.020eV) + -0.8707282E-01 ( -2.369eV) + -0.1067035E+00 ( -2.904eV) + -0.1269465E+00 ( -3.454eV) + -0.1395070E+00 ( -3.796eV) + -0.1786420E+00 ( -4.861eV) + -0.1807186E+00 ( -4.918eV) + -0.1868263E+00 ( -5.084eV) + -0.1929343E+00 ( -5.250eV) + -0.3172751E+00 ( -8.634eV) + -0.3178312E+00 ( -8.649eV) + -0.4522449E+00 ( -12.306eV) + -0.4524698E+00 ( -12.312eV) + -0.4674805E+00 ( -12.721eV) + -0.4797155E+00 ( -13.054eV) + -0.5843907E+00 ( -15.902eV) + -0.5926642E+00 ( -16.127eV) + -0.5956546E+00 ( -16.209eV) + -0.5974925E+00 ( -16.259eV) + -0.6952063E+00 ( -18.918eV) + -0.6977462E+00 ( -18.987eV) + -0.8120789E+00 ( -22.098eV) + -0.8128236E+00 ( -22.118eV) + + Total PSPW energy : -0.2072946421E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599292E+01 + main loop : 0.622040E+02 + epilogue : 0.654349E-01 + total : 0.682624E+02 + cputime/step: 0.423157E+00 ( 147 evalulations, 65 linesearches) + + +Time spent doing total step + FFTs : 0.477781E+00 0.325021E-02 + dot products : 0.151612E+02 0.103137E+00 + geodesic : 0.979991E+01 0.666660E-01 + ffm_dgemm : 0.289206E+01 0.196738E-01 + fmf_dgemm : 0.712796E+01 0.484895E-01 + m_diagonalize : 0.780561E-01 0.530994E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.103563E+01 0.704507E-02 + local pseudopotentials : 0.111198E-02 0.756452E-05 + non-local pseudopotentials : 0.171904E+02 0.116942E+00 + hartree potentials : 0.306878E-01 0.208761E-03 + ion-ion interaction : 0.200670E+01 0.136510E-01 + structure factors : 0.368488E+00 0.250672E-02 + phase factors : 0.710487E-04 0.483325E-06 + masking and packing : 0.172074E+01 0.117057E-01 + queue fft : 0.234062E+02 0.159226E+00 + queue fft (serial) : 0.156861E+02 0.106708E+00 + queue fft (message passing): 0.679213E+01 0.462050E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:48:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:48:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996235182447 48.00000000000000 3.7648175528204320E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.142 0.000 > + a3=< 1.467 4.341 16.052 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.142 c= 16.693 + alpha= 74.927 beta= 86.728 gamma= 96.666 + omega= 1477.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99303392 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073014559E+03 -0.48951E-05 0.22488E-03 + 20 -0.2073014709E+03 -0.50621E-06 0.16630E-05 + 30 -0.2073014729E+03 -0.70106E-07 0.31609E-06 + 40 -0.2073014733E+03 -0.27910E-07 0.40374E-07 + 50 -0.2073014736E+03 -0.21432E-07 0.47413E-07 + 60 -0.2073014737E+03 -0.56453E-08 0.23687E-07 + 70 -0.2073014737E+03 -0.82289E-09 0.45634E-08 + 80 -0.2073014737E+03 -0.62974E-09 0.73142E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:50:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073014737E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1475431248E+02 ( -0.30738E+00/electron) + hartree energy : 0.1256337120E+03 ( 0.26174E+01/electron) + exc-corr energy : -0.5113538631E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8187137694E+02 ( -0.38986E+01/ion) + + kinetic (planewave) : 0.1453265587E+03 ( 0.30276E+01/electron) + V_local (planewave) : -0.3436437849E+03 ( -0.71592E+01/electron) + V_nl (planewave) : -0.1611196182E+01 ( -0.33567E-01/electron) + V_Coul (planewave) : 0.2512674239E+03 ( 0.52347E+01/electron) + V_xc. (planewave) : -0.6609331400E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101525231E+01 + + orbital energies: + 0.2185224E+00 ( 5.946eV) + 0.1953960E+00 ( 5.317eV) + 0.1820630E+00 ( 4.954eV) + 0.1595094E+00 ( 4.341eV) + 0.1521226E+00 ( 4.140eV) + 0.1510103E+00 ( 4.109eV) + 0.1438078E+00 ( 3.913eV) + 0.1262006E+00 ( 3.434eV) + 0.1245606E+00 ( 3.389eV) + 0.1198903E+00 ( 3.262eV) + 0.8341442E-01 ( 2.270eV) + 0.7560661E-01 ( 2.057eV) + 0.6982784E-01 ( 1.900eV) + 0.5904011E-01 ( 1.607eV) + 0.4510012E-01 ( 1.227eV) + 0.4094483E-01 ( 1.114eV) + 0.3081304E-01 ( 0.838eV) + 0.2456497E-01 ( 0.668eV) + 0.1911934E-01 ( 0.520eV) + 0.1157400E-01 ( 0.315eV) + -0.2521018E-01 ( -0.686eV) + -0.3018895E-01 ( -0.821eV) + -0.5507491E-01 ( -1.499eV) + -0.6947043E-01 ( -1.890eV) + -0.7099601E-01 ( -1.932eV) + -0.7469553E-01 ( -2.033eV) + -0.8739806E-01 ( -2.378eV) + -0.1070223E+00 ( -2.912eV) + -0.1275345E+00 ( -3.470eV) + -0.1397845E+00 ( -3.804eV) + -0.1791021E+00 ( -4.874eV) + -0.1812841E+00 ( -4.933eV) + -0.1873712E+00 ( -5.099eV) + -0.1934397E+00 ( -5.264eV) + -0.3178301E+00 ( -8.649eV) + -0.3183747E+00 ( -8.663eV) + -0.4529990E+00 ( -12.327eV) + -0.4532339E+00 ( -12.333eV) + -0.4682880E+00 ( -12.743eV) + -0.4804849E+00 ( -13.075eV) + -0.5848232E+00 ( -15.914eV) + -0.5930427E+00 ( -16.138eV) + -0.5958516E+00 ( -16.214eV) + -0.5976275E+00 ( -16.262eV) + -0.6953483E+00 ( -18.922eV) + -0.6978451E+00 ( -18.989eV) + -0.8125875E+00 ( -22.112eV) + -0.8133358E+00 ( -22.132eV) + + Total PSPW energy : -0.2073014737E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598496E+01 + main loop : 0.695165E+02 + epilogue : 0.604360E-01 + total : 0.755619E+02 + cputime/step: 0.413789E+00 ( 168 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.550460E+00 0.327655E-02 + dot products : 0.173557E+02 0.103308E+00 + geodesic : 0.107038E+02 0.637130E-01 + ffm_dgemm : 0.287546E+01 0.171158E-01 + fmf_dgemm : 0.789654E+01 0.470032E-01 + m_diagonalize : 0.837512E-01 0.498519E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.118559E+01 0.705706E-02 + local pseudopotentials : 0.108600E-02 0.646427E-05 + non-local pseudopotentials : 0.200251E+02 0.119197E+00 + hartree potentials : 0.360782E-01 0.214751E-03 + ion-ion interaction : 0.229470E+01 0.136589E-01 + structure factors : 0.425218E+00 0.253106E-02 + phase factors : 0.717640E-04 0.427167E-06 + masking and packing : 0.177744E+01 0.105800E-01 + queue fft : 0.255101E+02 0.151846E+00 + queue fft (serial) : 0.175765E+02 0.104622E+00 + queue fft (message passing): 0.689449E+01 0.410387E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:50:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:50:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99985983653780 48.00000000000001 1.4016346219847264E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.150 0.000 > + a3=< 1.446 4.144 16.113 > + reciprocal: b1=< 1.102 0.000 -0.099 > + b2=< 0.046 0.389 -0.104 > + b3=< 0.000 0.000 0.390 > + lattice: a= 5.742 b= 16.150 c= 16.700 + alpha= 75.634 beta= 86.722 gamma= 96.671 + omega= 1484.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3406 waves 3406 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3406 waves 3406 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.98805467 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:50:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073046920E+03 -0.34551E-04 0.18848E-02 + 20 -0.2073047883E+03 -0.29778E-05 0.62049E-05 + 30 -0.2073048024E+03 -0.71367E-06 0.15254E-05 + 40 -0.2073048082E+03 -0.57882E-06 0.88024E-06 + 50 -0.2073048124E+03 -0.20723E-06 0.85689E-06 + 60 -0.2073048131E+03 -0.24962E-07 0.10267E-06 + 70 -0.2073048132E+03 -0.45353E-08 0.16299E-07 + 80 -0.2073048132E+03 -0.88080E-09 0.71927E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073048132E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1490030166E+02 ( -0.31042E+00/electron) + hartree energy : 0.1262334305E+03 ( 0.26299E+01/electron) + exc-corr energy : -0.5111609330E+02 ( -0.10649E+01/electron) + ion-ion energy : -0.8112404340E+02 ( -0.38630E+01/ion) + + kinetic (planewave) : 0.1452695999E+03 ( 0.30264E+01/electron) + V_local (planewave) : -0.3449565834E+03 ( -0.71866E+01/electron) + V_nl (planewave) : -0.1611123539E+01 ( -0.33565E-01/electron) + V_Coul (planewave) : 0.2524668610E+03 ( 0.52597E+01/electron) + V_xc. (planewave) : -0.6606905561E+02 ( -0.13764E+01/electron) + Virial Coefficient : -0.1102569992E+01 + + orbital energies: + 0.2165206E+00 ( 5.892eV) + 0.1932407E+00 ( 5.258eV) + 0.1797637E+00 ( 4.892eV) + 0.1575768E+00 ( 4.288eV) + 0.1501643E+00 ( 4.086eV) + 0.1489031E+00 ( 4.052eV) + 0.1422460E+00 ( 3.871eV) + 0.1239425E+00 ( 3.373eV) + 0.1226099E+00 ( 3.336eV) + 0.1176955E+00 ( 3.203eV) + 0.8228182E-01 ( 2.239eV) + 0.7481882E-01 ( 2.036eV) + 0.6829294E-01 ( 1.858eV) + 0.5671241E-01 ( 1.543eV) + 0.4382079E-01 ( 1.192eV) + 0.3886081E-01 ( 1.057eV) + 0.2927551E-01 ( 0.797eV) + 0.2230359E-01 ( 0.607eV) + 0.1786714E-01 ( 0.486eV) + 0.1058687E-01 ( 0.288eV) + -0.2593515E-01 ( -0.706eV) + -0.3073420E-01 ( -0.836eV) + -0.5576393E-01 ( -1.517eV) + -0.7021865E-01 ( -1.911eV) + -0.7100603E-01 ( -1.932eV) + -0.7609819E-01 ( -2.071eV) + -0.8866935E-01 ( -2.413eV) + -0.1080240E+00 ( -2.940eV) + -0.1286028E+00 ( -3.499eV) + -0.1404921E+00 ( -3.823eV) + -0.1805379E+00 ( -4.913eV) + -0.1827693E+00 ( -4.973eV) + -0.1889679E+00 ( -5.142eV) + -0.1955130E+00 ( -5.320eV) + -0.3201649E+00 ( -8.712eV) + -0.3206974E+00 ( -8.727eV) + -0.4558286E+00 ( -12.404eV) + -0.4560894E+00 ( -12.411eV) + -0.4704472E+00 ( -12.802eV) + -0.4825336E+00 ( -13.131eV) + -0.5860636E+00 ( -15.948eV) + -0.5940663E+00 ( -16.165eV) + -0.5965238E+00 ( -16.232eV) + -0.5981628E+00 ( -16.277eV) + -0.6956650E+00 ( -18.930eV) + -0.6980650E+00 ( -18.995eV) + -0.8146169E+00 ( -22.167eV) + -0.8153776E+00 ( -22.188eV) + + Total PSPW energy : -0.2073048132E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597101E+01 + main loop : 0.709937E+02 + epilogue : 0.610640E-01 + total : 0.770258E+02 + cputime/step: 0.412754E+00 ( 172 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.572428E+00 0.332807E-02 + dot products : 0.180439E+02 0.104907E+00 + geodesic : 0.114843E+02 0.667692E-01 + ffm_dgemm : 0.273298E+01 0.158894E-01 + fmf_dgemm : 0.875995E+01 0.509300E-01 + m_diagonalize : 0.907164E-01 0.527421E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121211E+01 0.704715E-02 + local pseudopotentials : 0.114512E-02 0.665770E-05 + non-local pseudopotentials : 0.212591E+02 0.123600E+00 + hartree potentials : 0.410237E-01 0.238510E-03 + ion-ion interaction : 0.229373E+01 0.133356E-01 + structure factors : 0.441239E+00 0.256535E-02 + phase factors : 0.760555E-04 0.442183E-06 + masking and packing : 0.149747E+01 0.870624E-02 + queue fft : 0.240329E+02 0.139726E+00 + queue fft (serial) : 0.171277E+02 0.995798E-01 + queue fft (message passing): 0.588160E+01 0.341953E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:27 2011 <<< +warning: line search wanted E= -207.299794 found E= -207.276746 Flipped sign to alpha=-0.20 + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.81947391 9.15865645 4.68786543 + 2 Si 14.0000 5.32955617 10.46778966 11.42551384 + 3 Si 14.0000 1.82328364 14.54128525 4.69028244 + 4 Si 14.0000 5.32574643 5.08516086 11.42309683 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.29818863 17.26774195 16.11241247 + 7 Mg 12.0000 2.85084145 2.35870416 0.00096680 + 8 O 8.0000 1.30551050 13.82993633 1.89493340 + 9 O 8.0000 5.84351958 5.79650978 14.21844587 + 10 O 8.0000 4.13774272 10.78010733 1.81436651 + 11 O 8.0000 3.01128736 8.84633878 14.29901276 + 12 O 8.0000 1.29923733 8.44953453 1.89493340 + 13 O 8.0000 5.84979274 11.17691158 14.21844587 + 14 O 8.0000 0.61689279 16.42747732 5.60906732 + 15 O 8.0000 6.53213728 3.19896879 10.50431195 + 16 O 8.0000 3.47192268 15.81171201 5.63001472 + 17 O 8.0000 3.67710740 3.81473410 10.48336455 + 18 O 8.0000 1.88906844 12.10040102 5.61390134 + 19 O 8.0000 5.25996163 7.52604509 10.49947793 + 20 H 1.0000 4.39393818 11.16585056 3.27101599 + 21 H 1.0000 2.75509190 8.46059555 12.84236328 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.150 0.000 > + a3=< 1.446 4.144 16.113 > + a= 5.742 b= 16.150 c= 16.700 + alpha= 75.634 beta= 86.722 gamma= 96.671 + omega= 1484.1 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.099 > + b2=< 0.046 0.389 -0.104 > + b3=< 0.000 0.000 0.390 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:27 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.150 0.000 > + a3=< 1.446 4.144 16.113 > + reciprocal: b1=< 1.102 0.000 -0.099 > + b2=< 0.046 0.389 -0.104 > + b3=< 0.000 0.000 0.390 > + lattice: a= 5.742 b= 16.150 c= 16.700 + alpha= 75.634 beta= 86.722 gamma= 96.671 + omega= 1484.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3406 waves 3406 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3406 waves 3406 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.98805467 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073048132E+03 -0.41020E-09 0.19865E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073048132E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1490030181E+02 ( -0.31042E+00/electron) + hartree energy : 0.1262334304E+03 ( 0.26299E+01/electron) + exc-corr energy : -0.5111609339E+02 ( -0.10649E+01/electron) + ion-ion energy : -0.8112404340E+02 ( -0.38630E+01/ion) + + kinetic (planewave) : 0.1452696001E+03 ( 0.30265E+01/electron) + V_local (planewave) : -0.3449565834E+03 ( -0.71866E+01/electron) + V_nl (planewave) : -0.1611123556E+01 ( -0.33565E-01/electron) + V_Coul (planewave) : 0.2524668607E+03 ( 0.52597E+01/electron) + V_xc. (planewave) : -0.6606905572E+02 ( -0.13764E+01/electron) + Virial Coefficient : -0.1102569993E+01 + + orbital energies: + 0.2165206E+00 ( 5.892eV) + 0.1932407E+00 ( 5.258eV) + 0.1797637E+00 ( 4.892eV) + 0.1575768E+00 ( 4.288eV) + 0.1501643E+00 ( 4.086eV) + 0.1489031E+00 ( 4.052eV) + 0.1422460E+00 ( 3.871eV) + 0.1239425E+00 ( 3.373eV) + 0.1226099E+00 ( 3.336eV) + 0.1176956E+00 ( 3.203eV) + 0.8228181E-01 ( 2.239eV) + 0.7481881E-01 ( 2.036eV) + 0.6829293E-01 ( 1.858eV) + 0.5671241E-01 ( 1.543eV) + 0.4382079E-01 ( 1.192eV) + 0.3886081E-01 ( 1.057eV) + 0.2927551E-01 ( 0.797eV) + 0.2230359E-01 ( 0.607eV) + 0.1786714E-01 ( 0.486eV) + 0.1058686E-01 ( 0.288eV) + -0.2593516E-01 ( -0.706eV) + -0.3073421E-01 ( -0.836eV) + -0.5576394E-01 ( -1.517eV) + -0.7021865E-01 ( -1.911eV) + -0.7100605E-01 ( -1.932eV) + -0.7609819E-01 ( -2.071eV) + -0.8866934E-01 ( -2.413eV) + -0.1080240E+00 ( -2.940eV) + -0.1286028E+00 ( -3.499eV) + -0.1404921E+00 ( -3.823eV) + -0.1805379E+00 ( -4.913eV) + -0.1827693E+00 ( -4.973eV) + -0.1889679E+00 ( -5.142eV) + -0.1955130E+00 ( -5.320eV) + -0.3201649E+00 ( -8.712eV) + -0.3206974E+00 ( -8.727eV) + -0.4558285E+00 ( -12.404eV) + -0.4560894E+00 ( -12.411eV) + -0.4704472E+00 ( -12.802eV) + -0.4825337E+00 ( -13.131eV) + -0.5860636E+00 ( -15.948eV) + -0.5940663E+00 ( -16.165eV) + -0.5965238E+00 ( -16.232eV) + -0.5981628E+00 ( -16.277eV) + -0.6956650E+00 ( -18.930eV) + -0.6980650E+00 ( -18.995eV) + -0.8146169E+00 ( -22.167eV) + -0.8153776E+00 ( -22.188eV) + + Total PSPW energy : -0.2073048132E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.53052 -0.01774 0.01425 ) + ( 0.04342 -0.00925 -0.08384 ) + ( 0.03122 -0.09151 0.03565 ) + =================================================== + |S| = 0.54918E+00 + pressure = -.168E+00 au + = -.494E+02 Mbar + = -.494E+04 GPa + = -.488E+08 atm + + + dE/da = -0.53198 + dE/db = -0.00925 + dE/dc = 0.01483 + dE/dalpha = 1.48380 + dE/dbeta = -0.18550 + dE/dgamma = 0.15390 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.326808E+00 + main loop : 0.107301E+02 + epilogue : 0.616641E-01 + total : 0.111186E+02 + cputime/step: 0.268254E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.929904E-01 0.232476E-01 + dot products : 0.142235E+01 0.355588E+00 + geodesic : 0.103023E+00 0.257557E-01 + ffm_dgemm : 0.438910E-01 0.109727E-01 + fmf_dgemm : 0.934105E-01 0.233526E-01 + m_diagonalize : 0.247979E-02 0.619948E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.282369E-01 0.705922E-02 + local pseudopotentials : 0.830317E-02 0.207579E-02 + non-local pseudopotentials : 0.192376E+01 0.480940E+00 + hartree potentials : 0.102377E-02 0.255942E-03 + ion-ion interaction : 0.118601E+01 0.296503E+00 + structure factors : 0.639360E-01 0.159840E-01 + phase factors : 0.939369E-04 0.234842E-04 + masking and packing : 0.720439E-01 0.180110E-01 + queue fft : 0.563064E+00 0.140766E+00 + queue fft (serial) : 0.397246E+00 0.993114E-01 + queue fft (message passing): 0.141068E+00 0.352671E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:38 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -207.30481324 -1.1D-02 1.48380 0.19198 0.00293 0.01851 6202.7 + + + Restricting large step in mode 66 eval= 3.0D+00 step=-4.9D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99837136334848 48.00000000000000 1.6286366515245732E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.168 0.000 > + a3=< 1.515 4.771 15.915 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.389 -0.121 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.742 b= 16.168 c= 16.683 + alpha= 73.384 beta= 86.731 gamma= 96.666 + omega= 1467.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00151199 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072879375E+03 -0.33964E-03 0.17277E-01 + 20 -0.2072889301E+03 -0.31907E-04 0.82524E-04 + 30 -0.2072890677E+03 -0.57727E-05 0.17870E-04 + 40 -0.2072891081E+03 -0.38137E-05 0.54185E-05 + 50 -0.2072891422E+03 -0.22516E-05 0.78588E-05 + 60 -0.2072891527E+03 -0.48502E-06 0.20686E-05 + 70 -0.2072891550E+03 -0.82300E-07 0.33111E-06 + 80 -0.2072891553E+03 -0.13252E-07 0.14580E-07 + 90 -0.2072891554E+03 -0.43897E-08 0.42126E-08 + 100 -0.2072891554E+03 -0.16813E-08 0.22484E-08 + 110 -0.2072891554E+03 -0.90814E-09 0.29843E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072891554E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1448784248E+02 ( -0.30183E+00/electron) + hartree energy : 0.1244362820E+03 ( 0.25924E+01/electron) + exc-corr energy : -0.5115850993E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8332804244E+02 ( -0.39680E+01/ion) + + kinetic (planewave) : 0.1453426984E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3409909405E+03 ( -0.71040E+01/electron) + V_nl (planewave) : -0.1590643010E+01 ( -0.33138E-01/electron) + V_Coul (planewave) : 0.2488725641E+03 ( 0.51848E+01/electron) + V_xc. (planewave) : -0.6612152148E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099680566E+01 + + orbital energies: + 0.2223703E+00 ( 6.051eV) + 0.1997631E+00 ( 5.436eV) + 0.1864115E+00 ( 5.073eV) + 0.1635548E+00 ( 4.451eV) + 0.1567485E+00 ( 4.265eV) + 0.1554849E+00 ( 4.231eV) + 0.1476983E+00 ( 4.019eV) + 0.1308649E+00 ( 3.561eV) + 0.1272488E+00 ( 3.463eV) + 0.1231722E+00 ( 3.352eV) + 0.8609730E-01 ( 2.343eV) + 0.7705686E-01 ( 2.097eV) + 0.7297522E-01 ( 1.986eV) + 0.6408946E-01 ( 1.744eV) + 0.4788232E-01 ( 1.303eV) + 0.4486803E-01 ( 1.221eV) + 0.3396504E-01 ( 0.924eV) + 0.2962679E-01 ( 0.806eV) + 0.2161877E-01 ( 0.588eV) + 0.1294853E-01 ( 0.352eV) + -0.2504355E-01 ( -0.681eV) + -0.3022579E-01 ( -0.822eV) + -0.5301892E-01 ( -1.443eV) + -0.6877232E-01 ( -1.871eV) + -0.6967049E-01 ( -1.896eV) + -0.7321261E-01 ( -1.992eV) + -0.8611140E-01 ( -2.343eV) + -0.1060263E+00 ( -2.885eV) + -0.1252347E+00 ( -3.408eV) + -0.1387148E+00 ( -3.775eV) + -0.1770592E+00 ( -4.818eV) + -0.1785619E+00 ( -4.859eV) + -0.1841503E+00 ( -5.011eV) + -0.1896701E+00 ( -5.161eV) + -0.3142619E+00 ( -8.552eV) + -0.3148351E+00 ( -8.567eV) + -0.4477916E+00 ( -12.185eV) + -0.4480048E+00 ( -12.191eV) + -0.4640043E+00 ( -12.626eV) + -0.4764483E+00 ( -12.965eV) + -0.5824753E+00 ( -15.850eV) + -0.5905089E+00 ( -16.069eV) + -0.5947361E+00 ( -16.184eV) + -0.5974018E+00 ( -16.256eV) + -0.6950090E+00 ( -18.912eV) + -0.6977231E+00 ( -18.986eV) + -0.8094903E+00 ( -22.028eV) + -0.8102040E+00 ( -22.047eV) + + Total PSPW energy : -0.2072891554E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599344E+01 + main loop : 0.993412E+02 + epilogue : 0.605721E-01 + total : 0.105395E+03 + cputime/step: 0.413922E+00 ( 240 evalulations, 105 linesearches) + + +Time spent doing total step + FFTs : 0.798669E+00 0.332779E-02 + dot products : 0.250774E+02 0.104489E+00 + geodesic : 0.170208E+02 0.709201E-01 + ffm_dgemm : 0.362998E+01 0.151249E-01 + fmf_dgemm : 0.120637E+02 0.502654E-01 + m_diagonalize : 0.123494E+00 0.514559E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169418E+01 0.705908E-02 + local pseudopotentials : 0.113392E-02 0.472466E-05 + non-local pseudopotentials : 0.293551E+02 0.122313E+00 + hartree potentials : 0.557966E-01 0.232486E-03 + ion-ion interaction : 0.315557E+01 0.131482E-01 + structure factors : 0.598885E+00 0.249535E-02 + phase factors : 0.848770E-04 0.353654E-06 + masking and packing : 0.209715E+01 0.873813E-02 + queue fft : 0.336436E+02 0.140182E+00 + queue fft (serial) : 0.239891E+02 0.999548E-01 + queue fft (message passing): 0.822132E+01 0.342555E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:23 2011 <<< + Line search: + step= 0.13 grad=-4.5D-01 hess= 4.4D+00 energy= -207.289155 mode=bracket + new step= 0.05 predicted energy= -207.316481 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99973297910461 48.00000000000000 2.6702089538588325E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.474 4.392 16.038 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.694 + alpha= 74.745 beta= 86.725 gamma= 96.669 + omega= 1477.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99319035 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073059914E+03 -0.13702E-03 0.68144E-02 + 20 -0.2073064005E+03 -0.13762E-04 0.39049E-04 + 30 -0.2073064590E+03 -0.22908E-05 0.87980E-05 + 40 -0.2073064740E+03 -0.13656E-05 0.20516E-05 + 50 -0.2073064864E+03 -0.83636E-06 0.29333E-05 + 60 -0.2073064902E+03 -0.16969E-06 0.80490E-06 + 70 -0.2073064910E+03 -0.29516E-07 0.11712E-06 + 80 -0.2073064911E+03 -0.62998E-08 0.61253E-08 + 90 -0.2073064912E+03 -0.26974E-08 0.30075E-08 + 100 -0.2073064912E+03 -0.97832E-09 0.99938E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073064912E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1473834151E+02 ( -0.30705E+00/electron) + hartree energy : 0.1255266564E+03 ( 0.26151E+01/electron) + exc-corr energy : -0.5113372506E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8199877265E+02 ( -0.39047E+01/ion) + + kinetic (planewave) : 0.1453149236E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434003705E+03 ( -0.71542E+01/electron) + V_nl (planewave) : -0.1615202981E+01 ( -0.33650E-01/electron) + V_Coul (planewave) : 0.2510533128E+03 ( 0.52303E+01/electron) + V_xc. (planewave) : -0.6609100443E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101423454E+01 + + orbital energies: + 0.2185248E+00 ( 5.946eV) + 0.1955639E+00 ( 5.322eV) + 0.1821847E+00 ( 4.958eV) + 0.1596141E+00 ( 4.343eV) + 0.1523782E+00 ( 4.146eV) + 0.1512025E+00 ( 4.114eV) + 0.1439710E+00 ( 3.918eV) + 0.1265462E+00 ( 3.444eV) + 0.1246679E+00 ( 3.392eV) + 0.1201801E+00 ( 3.270eV) + 0.8354577E-01 ( 2.273eV) + 0.7566374E-01 ( 2.059eV) + 0.7012151E-01 ( 1.908eV) + 0.5929867E-01 ( 1.614eV) + 0.4529872E-01 ( 1.233eV) + 0.4139923E-01 ( 1.127eV) + 0.3102688E-01 ( 0.844eV) + 0.2498621E-01 ( 0.680eV) + 0.1933586E-01 ( 0.526eV) + 0.1153819E-01 ( 0.314eV) + -0.2523577E-01 ( -0.687eV) + -0.3028681E-01 ( -0.824eV) + -0.5489695E-01 ( -1.494eV) + -0.6950563E-01 ( -1.891eV) + -0.7110780E-01 ( -1.935eV) + -0.7447671E-01 ( -2.027eV) + -0.8740725E-01 ( -2.378eV) + -0.1071259E+00 ( -2.915eV) + -0.1275069E+00 ( -3.470eV) + -0.1399136E+00 ( -3.807eV) + -0.1790099E+00 ( -4.871eV) + -0.1810739E+00 ( -4.927eV) + -0.1869421E+00 ( -5.087eV) + -0.1931361E+00 ( -5.256eV) + -0.3175560E+00 ( -8.641eV) + -0.3181011E+00 ( -8.656eV) + -0.4524413E+00 ( -12.312eV) + -0.4526580E+00 ( -12.318eV) + -0.4680702E+00 ( -12.737eV) + -0.4802902E+00 ( -13.069eV) + -0.5847828E+00 ( -15.913eV) + -0.5929368E+00 ( -16.135eV) + -0.5956009E+00 ( -16.207eV) + -0.5974881E+00 ( -16.259eV) + -0.6953016E+00 ( -18.920eV) + -0.6978194E+00 ( -18.989eV) + -0.8124019E+00 ( -22.107eV) + -0.8131451E+00 ( -22.127eV) + + Total PSPW energy : -0.2073064912E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596554E+01 + main loop : 0.932666E+02 + epilogue : 0.610349E-01 + total : 0.992932E+02 + cputime/step: 0.412684E+00 ( 226 evalulations, 98 linesearches) + + +Time spent doing total step + FFTs : 0.750561E+00 0.332107E-02 + dot products : 0.237668E+02 0.105163E+00 + geodesic : 0.155327E+02 0.687287E-01 + ffm_dgemm : 0.345666E+01 0.152950E-01 + fmf_dgemm : 0.114803E+02 0.507976E-01 + m_diagonalize : 0.115294E+00 0.510152E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.159476E+01 0.705648E-02 + local pseudopotentials : 0.111604E-02 0.493822E-05 + non-local pseudopotentials : 0.279463E+02 0.123656E+00 + hartree potentials : 0.528553E-01 0.233873E-03 + ion-ion interaction : 0.286947E+01 0.126968E-01 + structure factors : 0.565720E+00 0.250319E-02 + phase factors : 0.832081E-04 0.368177E-06 + masking and packing : 0.196961E+01 0.871510E-02 + queue fft : 0.314094E+02 0.138980E+00 + queue fft (serial) : 0.225164E+02 0.996300E-01 + queue fft (message passing): 0.754408E+01 0.333809E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:03 2011 <<< + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82752854 9.23468884 4.66588334 + 2 Si 14.0000 5.34922720 10.64789675 11.37193792 + 3 Si 14.0000 1.83134255 14.61975004 4.66828901 + 4 Si 14.0000 5.34541319 5.26283555 11.36953224 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32578566 17.52258900 16.03685899 + 7 Mg 12.0000 2.85097008 2.35999659 0.00096227 + 8 O 8.0000 1.30879174 13.86522233 1.88604778 + 9 O 8.0000 5.86796400 6.01736326 14.15177348 + 10 O 8.0000 4.14101308 10.81302869 1.80585867 + 11 O 8.0000 3.03574266 9.06955690 14.23196258 + 12 O 8.0000 1.30251829 8.48242594 1.88604778 + 13 O 8.0000 5.87423744 11.40015964 14.15177348 + 14 O 8.0000 0.62646072 16.52075939 5.58276558 + 15 O 8.0000 6.55029501 3.36182620 10.45505568 + 16 O 8.0000 3.48165341 15.90526938 5.60361475 + 17 O 8.0000 3.69510232 3.97731620 10.43420651 + 18 O 8.0000 1.89870127 12.19193352 5.58757693 + 19 O 8.0000 5.27805447 7.69065207 10.45024433 + 20 H 1.0000 4.39969757 11.22127790 3.25567771 + 21 H 1.0000 2.77705817 8.66130769 12.78214354 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.474 4.392 16.038 > + a= 5.742 b= 16.157 c= 16.694 + alpha= 74.745 beta= 86.725 gamma= 96.669 + omega= 1477.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:55:03 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.474 4.392 16.038 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.694 + alpha= 74.745 beta= 86.725 gamma= 96.669 + omega= 1477.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99319035 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073064912E+03 -0.46020E-09 0.23424E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073064912E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1473834320E+02 ( -0.30705E+00/electron) + hartree energy : 0.1255266546E+03 ( 0.26151E+01/electron) + exc-corr energy : -0.5113372486E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8199877265E+02 ( -0.39047E+01/ion) + + kinetic (planewave) : 0.1453149224E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434003678E+03 ( -0.71542E+01/electron) + V_nl (planewave) : -0.1615202892E+01 ( -0.33650E-01/electron) + V_Coul (planewave) : 0.2510533093E+03 ( 0.52303E+01/electron) + V_xc. (planewave) : -0.6609100417E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101423467E+01 + + orbital energies: + 0.2185247E+00 ( 5.946eV) + 0.1955639E+00 ( 5.322eV) + 0.1821846E+00 ( 4.958eV) + 0.1596141E+00 ( 4.343eV) + 0.1523782E+00 ( 4.146eV) + 0.1512025E+00 ( 4.114eV) + 0.1439709E+00 ( 3.918eV) + 0.1265462E+00 ( 3.444eV) + 0.1246679E+00 ( 3.392eV) + 0.1201801E+00 ( 3.270eV) + 0.8354574E-01 ( 2.273eV) + 0.7566371E-01 ( 2.059eV) + 0.7012149E-01 ( 1.908eV) + 0.5929865E-01 ( 1.614eV) + 0.4529870E-01 ( 1.233eV) + 0.4139921E-01 ( 1.127eV) + 0.3102686E-01 ( 0.844eV) + 0.2498619E-01 ( 0.680eV) + 0.1933584E-01 ( 0.526eV) + 0.1153816E-01 ( 0.314eV) + -0.2523579E-01 ( -0.687eV) + -0.3028683E-01 ( -0.824eV) + -0.5489698E-01 ( -1.494eV) + -0.6950566E-01 ( -1.891eV) + -0.7110783E-01 ( -1.935eV) + -0.7447673E-01 ( -2.027eV) + -0.8740726E-01 ( -2.378eV) + -0.1071259E+00 ( -2.915eV) + -0.1275070E+00 ( -3.470eV) + -0.1399136E+00 ( -3.807eV) + -0.1790100E+00 ( -4.871eV) + -0.1810739E+00 ( -4.927eV) + -0.1869421E+00 ( -5.087eV) + -0.1931361E+00 ( -5.256eV) + -0.3175560E+00 ( -8.641eV) + -0.3181011E+00 ( -8.656eV) + -0.4524413E+00 ( -12.312eV) + -0.4526580E+00 ( -12.318eV) + -0.4680703E+00 ( -12.737eV) + -0.4802902E+00 ( -13.069eV) + -0.5847828E+00 ( -15.913eV) + -0.5929369E+00 ( -16.135eV) + -0.5956009E+00 ( -16.207eV) + -0.5974881E+00 ( -16.259eV) + -0.6953016E+00 ( -18.920eV) + -0.6978194E+00 ( -18.989eV) + -0.8124019E+00 ( -22.107eV) + -0.8131451E+00 ( -22.127eV) + + Total PSPW energy : -0.2073064912E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52550 -0.01583 0.01276 ) + ( 0.04698 -0.01278 -0.07962 ) + ( 0.02654 -0.08777 0.03617 ) + =================================================== + |S| = 0.54313E+00 + pressure = -.167E+00 au + = -.492E+02 Mbar + = -.492E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52740 + dE/db = -0.01278 + dE/dc = 0.01493 + dE/dalpha = 1.42403 + dE/dbeta = -0.15835 + dE/dgamma = 0.12553 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.324813E+00 + main loop : 0.106160E+02 + epilogue : 0.609438E-01 + total : 0.110018E+02 + cputime/step: 0.265401E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.918705E-01 0.229676E-01 + dot products : 0.135483E+01 0.338708E+00 + geodesic : 0.102818E+00 0.257045E-01 + ffm_dgemm : 0.430889E-01 0.107722E-01 + fmf_dgemm : 0.944712E-01 0.236178E-01 + m_diagonalize : 0.251508E-02 0.628769E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281928E-01 0.704819E-02 + local pseudopotentials : 0.796962E-02 0.199240E-02 + non-local pseudopotentials : 0.183442E+01 0.458604E+00 + hartree potentials : 0.963211E-03 0.240803E-03 + ion-ion interaction : 0.118597E+01 0.296493E+00 + structure factors : 0.630805E-01 0.157701E-01 + phase factors : 0.801086E-04 0.200272E-04 + masking and packing : 0.694389E-01 0.173597E-01 + queue fft : 0.550536E+00 0.137634E+00 + queue fft (serial) : 0.397240E+00 0.993100E-01 + queue fft (message passing): 0.130288E+00 0.325719E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:14 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -207.30649117 -1.7D-03 1.42403 0.18444 0.00221 0.01552 6418.4 + + + Restricting large step in mode 66 eval= 4.0D+00 step=-3.5D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.15 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:55:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99760424463768 48.00000000000000 2.3957553623219496E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.178 0.000 > + a3=< 1.551 5.086 15.807 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.388 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.743 b= 16.178 c= 16.677 + alpha= 72.245 beta= 86.733 gamma= 96.665 + omega= 1458.5 + + density cutoff= 21.000 fft= 14x 32x 36( 3318 waves 3318 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3318 waves 3318 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00871679 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072402191E+03 -0.45425E-03 0.22138E-01 + 20 -0.2072416604E+03 -0.52452E-04 0.15393E-03 + 30 -0.2072418830E+03 -0.92296E-05 0.31314E-04 + 40 -0.2072419512E+03 -0.66362E-05 0.10083E-04 + 50 -0.2072420103E+03 -0.41742E-05 0.15499E-04 + 60 -0.2072420328E+03 -0.11892E-05 0.51933E-05 + 70 -0.2072420385E+03 -0.24721E-06 0.68335E-06 + 80 -0.2072420398E+03 -0.78540E-07 0.66914E-07 + 90 -0.2072420403E+03 -0.33582E-07 0.42927E-07 + 100 -0.2072420405E+03 -0.73292E-08 0.15650E-07 + 110 -0.2072420405E+03 -0.11734E-08 0.21370E-08 + 120 -0.2072420405E+03 -0.88572E-09 0.35663E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072420405E+03 ( -0.98687E+01/ion) + total orbital energy: -0.1426258368E+02 ( -0.29714E+00/electron) + hartree energy : 0.1235223904E+03 ( 0.25734E+01/electron) + exc-corr energy : -0.5117062986E+02 ( -0.10661E+01/electron) + ion-ion energy : -0.8442197288E+02 ( -0.40201E+01/ion) + + kinetic (planewave) : 0.1452764624E+03 ( 0.30266E+01/electron) + V_local (planewave) : -0.3389435958E+03 ( -0.70613E+01/electron) + V_nl (planewave) : -0.1504694724E+01 ( -0.31348E-01/electron) + V_Coul (planewave) : 0.2470447807E+03 ( 0.51468E+01/electron) + V_xc. (planewave) : -0.6613553629E+02 ( -0.13778E+01/electron) + Virial Coefficient : -0.1098175461E+01 + + orbital energies: + 0.2255467E+00 ( 6.137eV) + 0.2032014E+00 ( 5.529eV) + 0.1901118E+00 ( 5.173eV) + 0.1671483E+00 ( 4.548eV) + 0.1596855E+00 ( 4.345eV) + 0.1585019E+00 ( 4.313eV) + 0.1525892E+00 ( 4.152eV) + 0.1357752E+00 ( 3.695eV) + 0.1305751E+00 ( 3.553eV) + 0.1264322E+00 ( 3.440eV) + 0.8879384E-01 ( 2.416eV) + 0.7801145E-01 ( 2.123eV) + 0.7524391E-01 ( 2.048eV) + 0.6844392E-01 ( 1.862eV) + 0.5073198E-01 ( 1.380eV) + 0.4781896E-01 ( 1.301eV) + 0.3679466E-01 ( 1.001eV) + 0.3290059E-01 ( 0.895eV) + 0.2455441E-01 ( 0.668eV) + 0.1496878E-01 ( 0.407eV) + -0.2493391E-01 ( -0.678eV) + -0.3021788E-01 ( -0.822eV) + -0.5057510E-01 ( -1.376eV) + -0.6660589E-01 ( -1.812eV) + -0.6817075E-01 ( -1.855eV) + -0.7368348E-01 ( -2.005eV) + -0.8406756E-01 ( -2.288eV) + -0.1045199E+00 ( -2.844eV) + -0.1238339E+00 ( -3.370eV) + -0.1383749E+00 ( -3.765eV) + -0.1746533E+00 ( -4.753eV) + -0.1769478E+00 ( -4.815eV) + -0.1818235E+00 ( -4.948eV) + -0.1854608E+00 ( -5.047eV) + -0.3119709E+00 ( -8.489eV) + -0.3123541E+00 ( -8.500eV) + -0.4437123E+00 ( -12.074eV) + -0.4439557E+00 ( -12.081eV) + -0.4598582E+00 ( -12.513eV) + -0.4724935E+00 ( -12.857eV) + -0.5804321E+00 ( -15.794eV) + -0.5885051E+00 ( -16.014eV) + -0.5950773E+00 ( -16.193eV) + -0.5983065E+00 ( -16.281eV) + -0.6954332E+00 ( -18.924eV) + -0.6983234E+00 ( -19.002eV) + -0.8070640E+00 ( -21.962eV) + -0.8077665E+00 ( -21.981eV) + + Total PSPW energy : -0.2072420405E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.537204E+01 + main loop : 0.101400E+03 + epilogue : 0.571780E-01 + total : 0.106830E+03 + cputime/step: 0.393025E+00 ( 258 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.774099E+00 0.300039E-02 + dot products : 0.267724E+02 0.103769E+00 + geodesic : 0.185853E+02 0.720361E-01 + ffm_dgemm : 0.383814E+01 0.148765E-01 + fmf_dgemm : 0.124057E+02 0.480843E-01 + m_diagonalize : 0.130540E+00 0.505968E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.162048E+01 0.628092E-02 + local pseudopotentials : 0.109601E-02 0.424810E-05 + non-local pseudopotentials : 0.303941E+02 0.117807E+00 + hartree potentials : 0.591655E-01 0.229324E-03 + ion-ion interaction : 0.344160E+01 0.133395E-01 + structure factors : 0.635561E+00 0.246342E-02 + phase factors : 0.741482E-04 0.287396E-06 + masking and packing : 0.209501E+01 0.812021E-02 + queue fft : 0.324509E+02 0.125779E+00 + queue fft (serial) : 0.230592E+02 0.893767E-01 + queue fft (message passing): 0.800896E+01 0.310425E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:01 2011 <<< + Line search: + step= 0.15 grad=-4.3D-01 hess= 6.1D+00 energy= -207.242041 mode=bracket + new step= 0.04 predicted energy= -207.314271 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99962687508197 48.00000000000000 3.7312491803476178E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.162 0.000 > + a3=< 1.493 4.565 15.984 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.115 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.162 c= 16.690 + alpha= 74.127 beta= 86.727 gamma= 96.668 + omega= 1473.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3369 waves 3369 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3369 waves 3369 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99685760 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072835024E+03 -0.26789E-03 0.13779E-01 + 20 -0.2072843291E+03 -0.31167E-04 0.82286E-04 + 30 -0.2072844736E+03 -0.68554E-05 0.22494E-04 + 40 -0.2072845358E+03 -0.68028E-05 0.12189E-04 + 50 -0.2072845890E+03 -0.29790E-05 0.14366E-04 + 60 -0.2072846019E+03 -0.54434E-06 0.24547E-05 + 70 -0.2072846043E+03 -0.91468E-07 0.25482E-06 + 80 -0.2072846047E+03 -0.16557E-07 0.18102E-07 + 90 -0.2072846048E+03 -0.61256E-08 0.10250E-07 + 100 -0.2072846048E+03 -0.23213E-08 0.62619E-08 + 110 -0.2072846048E+03 -0.88460E-09 0.97213E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072846048E+03 ( -0.98707E+01/ion) + total orbital energy: -0.1462930417E+02 ( -0.30478E+00/electron) + hartree energy : 0.1250127553E+03 ( 0.26044E+01/electron) + exc-corr energy : -0.5114083339E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8260110284E+02 ( -0.39334E+01/ion) + + kinetic (planewave) : 0.1452825301E+03 ( 0.30267E+01/electron) + V_local (planewave) : -0.3422569246E+03 ( -0.71304E+01/electron) + V_nl (planewave) : -0.1581029389E+01 ( -0.32938E-01/electron) + V_Coul (planewave) : 0.2500255106E+03 ( 0.52089E+01/electron) + V_xc. (planewave) : -0.6609939084E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100695549E+01 + + orbital energies: + 0.2204229E+00 ( 5.998eV) + 0.1976990E+00 ( 5.380eV) + 0.1842624E+00 ( 5.014eV) + 0.1615753E+00 ( 4.397eV) + 0.1548445E+00 ( 4.214eV) + 0.1533787E+00 ( 4.174eV) + 0.1456102E+00 ( 3.962eV) + 0.1284453E+00 ( 3.495eV) + 0.1256905E+00 ( 3.420eV) + 0.1213194E+00 ( 3.301eV) + 0.8463409E-01 ( 2.303eV) + 0.7636513E-01 ( 2.078eV) + 0.7149884E-01 ( 1.946eV) + 0.6176704E-01 ( 1.681eV) + 0.4656878E-01 ( 1.267eV) + 0.4295261E-01 ( 1.169eV) + 0.3252057E-01 ( 0.885eV) + 0.2730300E-01 ( 0.743eV) + 0.2037661E-01 ( 0.554eV) + 0.1213309E-01 ( 0.330eV) + -0.2536275E-01 ( -0.690eV) + -0.3025883E-01 ( -0.823eV) + -0.5408710E-01 ( -1.472eV) + -0.6925789E-01 ( -1.885eV) + -0.7084849E-01 ( -1.928eV) + -0.7342650E-01 ( -1.998eV) + -0.8694537E-01 ( -2.366eV) + -0.1065830E+00 ( -2.900eV) + -0.1263342E+00 ( -3.438eV) + -0.1393158E+00 ( -3.791eV) + -0.1782752E+00 ( -4.851eV) + -0.1798847E+00 ( -4.895eV) + -0.1858592E+00 ( -5.058eV) + -0.1918737E+00 ( -5.221eV) + -0.3166151E+00 ( -8.616eV) + -0.3171079E+00 ( -8.629eV) + -0.4507318E+00 ( -12.265eV) + -0.4509497E+00 ( -12.271eV) + -0.4662676E+00 ( -12.688eV) + -0.4785836E+00 ( -13.023eV) + -0.5838794E+00 ( -15.888eV) + -0.5920447E+00 ( -16.110eV) + -0.5953375E+00 ( -16.200eV) + -0.5974933E+00 ( -16.259eV) + -0.6952014E+00 ( -18.918eV) + -0.6977989E+00 ( -18.988eV) + -0.8114851E+00 ( -22.082eV) + -0.8122112E+00 ( -22.102eV) + + Total PSPW energy : -0.2072846048E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601610E+01 + main loop : 0.103350E+03 + epilogue : 0.621810E-01 + total : 0.109429E+03 + cputime/step: 0.416736E+00 ( 248 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.822855E+00 0.331796E-02 + dot products : 0.261943E+02 0.105622E+00 + geodesic : 0.182094E+02 0.734249E-01 + ffm_dgemm : 0.376013E+01 0.151618E-01 + fmf_dgemm : 0.124942E+02 0.503798E-01 + m_diagonalize : 0.126287E+00 0.509221E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174840E+01 0.705000E-02 + local pseudopotentials : 0.110292E-02 0.444728E-05 + non-local pseudopotentials : 0.301594E+02 0.121611E+00 + hartree potentials : 0.577705E-01 0.232946E-03 + ion-ion interaction : 0.315477E+01 0.127208E-01 + structure factors : 0.614200E+00 0.247661E-02 + phase factors : 0.770092E-04 0.310521E-06 + masking and packing : 0.219261E+01 0.884118E-02 + queue fft : 0.349108E+02 0.140769E+00 + queue fft (serial) : 0.248381E+02 0.100154E+00 + queue fft (message passing): 0.860442E+01 0.346953E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992770812433 48.00000000000001 7.2291875667929162E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.478 4.435 16.024 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.693 + alpha= 74.591 beta= 86.726 gamma= 96.669 + omega= 1476.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99409637 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072984742E+03 -0.17559E-04 0.80858E-03 + 20 -0.2072985287E+03 -0.18869E-05 0.63087E-05 + 30 -0.2072985360E+03 -0.22678E-06 0.11961E-05 + 40 -0.2072985370E+03 -0.60448E-07 0.91828E-07 + 50 -0.2072985376E+03 -0.40821E-07 0.72544E-07 + 60 -0.2072985378E+03 -0.12100E-07 0.51951E-07 + 70 -0.2072985378E+03 -0.26898E-08 0.13866E-07 + 80 -0.2072985379E+03 -0.11686E-08 0.15641E-08 + 90 -0.2072985379E+03 -0.96425E-09 0.13699E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:00:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072985379E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470957692E+02 ( -0.30645E+00/electron) + hartree energy : 0.1253968449E+03 ( 0.26124E+01/electron) + exc-corr energy : -0.5113504976E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8214957374E+02 ( -0.39119E+01/ion) + + kinetic (planewave) : 0.1452999634E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3431084842E+03 ( -0.71481E+01/electron) + V_nl (planewave) : -0.1602238522E+01 ( -0.33380E-01/electron) + V_Coul (planewave) : 0.2507936898E+03 ( 0.52249E+01/electron) + V_xc. (planewave) : -0.6609250747E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101235930E+01 + + orbital energies: + 0.2189829E+00 ( 5.959eV) + 0.1962919E+00 ( 5.341eV) + 0.1828634E+00 ( 4.976eV) + 0.1602058E+00 ( 4.359eV) + 0.1530167E+00 ( 4.164eV) + 0.1518568E+00 ( 4.132eV) + 0.1442989E+00 ( 3.927eV) + 0.1270007E+00 ( 3.456eV) + 0.1248561E+00 ( 3.398eV) + 0.1204230E+00 ( 3.277eV) + 0.8377362E-01 ( 2.280eV) + 0.7592278E-01 ( 2.066eV) + 0.7045739E-01 ( 1.917eV) + 0.6012728E-01 ( 1.636eV) + 0.4560695E-01 ( 1.241eV) + 0.4187331E-01 ( 1.139eV) + 0.3158913E-01 ( 0.860eV) + 0.2557154E-01 ( 0.696eV) + 0.1957821E-01 ( 0.533eV) + 0.1170988E-01 ( 0.319eV) + -0.2517992E-01 ( -0.685eV) + -0.3024476E-01 ( -0.823eV) + -0.5472002E-01 ( -1.489eV) + -0.6938214E-01 ( -1.888eV) + -0.7095865E-01 ( -1.931eV) + -0.7424288E-01 ( -2.020eV) + -0.8725095E-01 ( -2.374eV) + -0.1069025E+00 ( -2.909eV) + -0.1271220E+00 ( -3.459eV) + -0.1397746E+00 ( -3.803eV) + -0.1788258E+00 ( -4.866eV) + -0.1806722E+00 ( -4.916eV) + -0.1867264E+00 ( -5.081eV) + -0.1928691E+00 ( -5.248eV) + -0.3175056E+00 ( -8.640eV) + -0.3180849E+00 ( -8.656eV) + -0.4522031E+00 ( -12.305eV) + -0.4524156E+00 ( -12.311eV) + -0.4675179E+00 ( -12.722eV) + -0.4797654E+00 ( -13.055eV) + -0.5844957E+00 ( -15.905eV) + -0.5926896E+00 ( -16.128eV) + -0.5955186E+00 ( -16.205eV) + -0.5974348E+00 ( -16.257eV) + -0.6951541E+00 ( -18.916eV) + -0.6976996E+00 ( -18.986eV) + -0.8123515E+00 ( -22.105eV) + -0.8130865E+00 ( -22.125eV) + + Total PSPW energy : -0.2072985379E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596899E+01 + main loop : 0.792420E+02 + epilogue : 0.613320E-01 + total : 0.852723E+02 + cputime/step: 0.412719E+00 ( 192 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.640164E+00 0.333419E-02 + dot products : 0.195928E+02 0.102046E+00 + geodesic : 0.128944E+02 0.671581E-01 + ffm_dgemm : 0.296086E+01 0.154212E-01 + fmf_dgemm : 0.980732E+01 0.510798E-01 + m_diagonalize : 0.100672E+00 0.524331E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.135458E+01 0.705508E-02 + local pseudopotentials : 0.112200E-02 0.584374E-05 + non-local pseudopotentials : 0.237119E+02 0.123499E+00 + hartree potentials : 0.449529E-01 0.234130E-03 + ion-ion interaction : 0.258196E+01 0.134477E-01 + structure factors : 0.481927E+00 0.251004E-02 + phase factors : 0.760555E-04 0.396123E-06 + masking and packing : 0.169367E+01 0.882120E-02 + queue fft : 0.269212E+02 0.140214E+00 + queue fft (serial) : 0.191667E+02 0.998267E-01 + queue fft (message passing): 0.661755E+01 0.344664E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:00:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:00:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992349453493 47.99999999999999 7.6505465067100431E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.469 4.349 16.051 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.156 c= 16.695 + alpha= 74.899 beta= 86.725 gamma= 96.669 + omega= 1478.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99229161 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:00:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073016068E+03 -0.82246E-05 0.35068E-03 + 20 -0.2073016320E+03 -0.88010E-06 0.28153E-05 + 30 -0.2073016359E+03 -0.16548E-06 0.61295E-06 + 40 -0.2073016370E+03 -0.95319E-07 0.13683E-06 + 50 -0.2073016378E+03 -0.54066E-07 0.18168E-06 + 60 -0.2073016381E+03 -0.12715E-07 0.55006E-07 + 70 -0.2073016382E+03 -0.17369E-08 0.63806E-08 + 80 -0.2073016382E+03 -0.85350E-09 0.53220E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073016382E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1476636843E+02 ( -0.30763E+00/electron) + hartree energy : 0.1256436475E+03 ( 0.26176E+01/electron) + exc-corr energy : -0.5112965801E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8184782598E+02 ( -0.38975E+01/ion) + + kinetic (planewave) : 0.1452936967E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3436548905E+03 ( -0.71595E+01/electron) + V_nl (planewave) : -0.1606608005E+01 ( -0.33471E-01/electron) + V_Coul (planewave) : 0.2512872951E+03 ( 0.52352E+01/electron) + V_xc. (planewave) : -0.6608586181E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101631170E+01 + + orbital energies: + 0.2182273E+00 ( 5.938eV) + 0.1951200E+00 ( 5.310eV) + 0.1817588E+00 ( 4.946eV) + 0.1592982E+00 ( 4.335eV) + 0.1520592E+00 ( 4.138eV) + 0.1508328E+00 ( 4.104eV) + 0.1436782E+00 ( 3.910eV) + 0.1260616E+00 ( 3.430eV) + 0.1244152E+00 ( 3.386eV) + 0.1197621E+00 ( 3.259eV) + 0.8329804E-01 ( 2.267eV) + 0.7553240E-01 ( 2.055eV) + 0.6982057E-01 ( 1.900eV) + 0.5882150E-01 ( 1.601eV) + 0.4506521E-01 ( 1.226eV) + 0.4093987E-01 ( 1.114eV) + 0.3074868E-01 ( 0.837eV) + 0.2451472E-01 ( 0.667eV) + 0.1911909E-01 ( 0.520eV) + 0.1139765E-01 ( 0.310eV) + -0.2527045E-01 ( -0.688eV) + -0.3027167E-01 ( -0.824eV) + -0.5508171E-01 ( -1.499eV) + -0.6962123E-01 ( -1.895eV) + -0.7110965E-01 ( -1.935eV) + -0.7474293E-01 ( -2.034eV) + -0.8759226E-01 ( -2.384eV) + -0.1072364E+00 ( -2.918eV) + -0.1276898E+00 ( -3.475eV) + -0.1399725E+00 ( -3.809eV) + -0.1792518E+00 ( -4.878eV) + -0.1813637E+00 ( -4.935eV) + -0.1873457E+00 ( -5.098eV) + -0.1934626E+00 ( -5.264eV) + -0.3180767E+00 ( -8.655eV) + -0.3186096E+00 ( -8.670eV) + -0.4530584E+00 ( -12.328eV) + -0.4532917E+00 ( -12.335eV) + -0.4685350E+00 ( -12.750eV) + -0.4807311E+00 ( -13.081eV) + -0.5850465E+00 ( -15.920eV) + -0.5932013E+00 ( -16.142eV) + -0.5958080E+00 ( -16.213eV) + -0.5976264E+00 ( -16.262eV) + -0.6953793E+00 ( -18.922eV) + -0.6978772E+00 ( -18.990eV) + -0.8128282E+00 ( -22.118eV) + -0.8135739E+00 ( -22.139eV) + + Total PSPW energy : -0.2073016382E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596839E+01 + main loop : 0.687701E+02 + epilogue : 0.608158E-01 + total : 0.747993E+02 + cputime/step: 0.411797E+00 ( 167 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.554979E+00 0.332323E-02 + dot products : 0.173742E+02 0.104037E+00 + geodesic : 0.108845E+02 0.651765E-01 + ffm_dgemm : 0.257940E+01 0.154455E-01 + fmf_dgemm : 0.850697E+01 0.509399E-01 + m_diagonalize : 0.860038E-01 0.514993E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117869E+01 0.705804E-02 + local pseudopotentials : 0.115395E-02 0.690986E-05 + non-local pseudopotentials : 0.208763E+02 0.125008E+00 + hartree potentials : 0.389824E-01 0.233427E-03 + ion-ion interaction : 0.229511E+01 0.137432E-01 + structure factors : 0.434925E+00 0.260434E-02 + phase factors : 0.920296E-04 0.551075E-06 + masking and packing : 0.145249E+01 0.869752E-02 + queue fft : 0.231630E+02 0.138700E+00 + queue fft (serial) : 0.166193E+02 0.995169E-01 + queue fft (message passing): 0.555096E+01 0.332393E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:30 2011 <<< +warning: line search wanted E= -207.314271 found E= -207.284605 Giving up search, set alpha= 0.00 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82823550 9.24128302 4.66394097 + 2 Si 14.0000 5.35095316 10.66350956 11.36720388 + 3 Si 14.0000 1.83204989 14.62655829 4.66634564 + 4 Si 14.0000 5.34713877 5.27823430 11.36479921 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32820918 17.54468503 16.03018299 + 7 Mg 12.0000 2.85097948 2.36010755 0.00096187 + 8 O 8.0000 1.30907936 13.86828798 1.88526263 + 9 O 8.0000 5.87010930 6.03650460 14.14588222 + 10 O 8.0000 4.14129785 10.81588509 1.80510691 + 11 O 8.0000 3.03789081 9.08890749 14.22603794 + 12 O 8.0000 1.30280589 8.48528082 1.88526263 + 13 O 8.0000 5.87638276 11.41951177 14.14588222 + 14 O 8.0000 0.62730155 16.52885413 5.58044152 + 15 O 8.0000 6.55188711 3.37593846 10.45070333 + 16 O 8.0000 3.48250664 15.91338514 5.60128201 + 17 O 8.0000 3.69668202 3.99140744 10.42986284 + 18 O 8.0000 1.89954694 12.19987292 5.58525087 + 19 O 8.0000 5.27964172 7.70491967 10.44589399 + 20 H 1.0000 4.40020100 11.22608506 3.25432241 + 21 H 1.0000 2.77898765 8.67870752 12.77682245 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.476 4.414 16.031 > + a= 5.742 b= 16.158 c= 16.693 + alpha= 74.668 beta= 86.726 gamma= 96.669 + omega= 1477.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986235352047 48.00000000000000 1.3764647952996256E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.476 4.414 16.031 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.693 + alpha= 74.668 beta= 86.726 gamma= 96.669 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99364245 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073024083E+03 -0.45165E-05 0.18334E-03 + 20 -0.2073024220E+03 -0.46505E-06 0.14213E-05 + 30 -0.2073024242E+03 -0.10504E-06 0.32072E-06 + 40 -0.2073024250E+03 -0.71032E-07 0.11007E-06 + 50 -0.2073024255E+03 -0.33985E-07 0.12868E-06 + 60 -0.2073024257E+03 -0.80843E-08 0.29681E-07 + 70 -0.2073024257E+03 -0.11121E-08 0.35913E-08 + 80 -0.2073024257E+03 -0.85495E-09 0.50031E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:02:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073024257E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1472406394E+02 ( -0.30675E+00/electron) + hartree energy : 0.1254615145E+03 ( 0.26138E+01/electron) + exc-corr energy : -0.5113432252E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8207419140E+02 ( -0.39083E+01/ion) + + kinetic (planewave) : 0.1453074296E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3432539864E+03 ( -0.71511E+01/electron) + V_nl (planewave) : -0.1608869423E+01 ( -0.33518E-01/electron) + V_Coul (planewave) : 0.2509230290E+03 ( 0.52276E+01/electron) + V_xc. (planewave) : -0.6609166660E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101330427E+01 + + orbital energies: + 0.2187456E+00 ( 5.952eV) + 0.1960372E+00 ( 5.334eV) + 0.1825034E+00 ( 4.966eV) + 0.1599413E+00 ( 4.352eV) + 0.1526544E+00 ( 4.154eV) + 0.1514483E+00 ( 4.121eV) + 0.1440985E+00 ( 3.921eV) + 0.1267618E+00 ( 3.449eV) + 0.1248088E+00 ( 3.396eV) + 0.1203851E+00 ( 3.276eV) + 0.8366420E-01 ( 2.277eV) + 0.7579422E-01 ( 2.062eV) + 0.7032097E-01 ( 1.914eV) + 0.5978157E-01 ( 1.627eV) + 0.4547718E-01 ( 1.238eV) + 0.4161108E-01 ( 1.132eV) + 0.3137046E-01 ( 0.854eV) + 0.2525270E-01 ( 0.687eV) + 0.1947788E-01 ( 0.530eV) + 0.1164027E-01 ( 0.317eV) + -0.2525481E-01 ( -0.687eV) + -0.3031801E-01 ( -0.825eV) + -0.5477000E-01 ( -1.490eV) + -0.6951255E-01 ( -1.892eV) + -0.7108454E-01 ( -1.934eV) + -0.7433149E-01 ( -2.023eV) + -0.8733122E-01 ( -2.376eV) + -0.1069879E+00 ( -2.911eV) + -0.1272811E+00 ( -3.464eV) + -0.1398199E+00 ( -3.805eV) + -0.1789527E+00 ( -4.870eV) + -0.1808579E+00 ( -4.921eV) + -0.1868531E+00 ( -5.085eV) + -0.1930373E+00 ( -5.253eV) + -0.3175773E+00 ( -8.642eV) + -0.3181322E+00 ( -8.657eV) + -0.4523577E+00 ( -12.309eV) + -0.4525664E+00 ( -12.315eV) + -0.4677694E+00 ( -12.729eV) + -0.4800050E+00 ( -13.062eV) + -0.5846547E+00 ( -15.909eV) + -0.5928196E+00 ( -16.132eV) + -0.5955350E+00 ( -16.205eV) + -0.5974446E+00 ( -16.257eV) + -0.6952308E+00 ( -18.918eV) + -0.6977651E+00 ( -18.987eV) + -0.8124089E+00 ( -22.107eV) + -0.8131475E+00 ( -22.127eV) + + Total PSPW energy : -0.2073024257E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52600 -0.01607 0.01288 ) + ( 0.04660 -0.01293 -0.07982 ) + ( 0.02666 -0.08819 0.03693 ) + =================================================== + |S| = 0.54374E+00 + pressure = -.167E+00 au + = -.492E+02 Mbar + = -.492E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52785 + dE/db = -0.01293 + dE/dc = 0.01550 + dE/dalpha = 1.43095 + dE/dbeta = -0.15912 + dE/dgamma = 0.12847 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596952E+01 + main loop : 0.768806E+02 + epilogue : 0.624502E-01 + total : 0.829125E+02 + cputime/step: 0.468784E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.617642E+00 0.376611E-02 + dot products : 0.179975E+02 0.109741E+00 + geodesic : 0.108138E+02 0.659377E-01 + ffm_dgemm : 0.250582E+01 0.152794E-01 + fmf_dgemm : 0.852116E+01 0.519583E-01 + m_diagonalize : 0.848370E-01 0.517299E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115709E+01 0.705543E-02 + local pseudopotentials : 0.780797E-02 0.476096E-04 + non-local pseudopotentials : 0.220745E+02 0.134601E+00 + hartree potentials : 0.386195E-01 0.235485E-03 + ion-ion interaction : 0.319576E+01 0.194863E-01 + structure factors : 0.458174E+00 0.279374E-02 + phase factors : 0.801086E-04 0.488467E-06 + masking and packing : 0.145759E+01 0.888776E-02 + queue fft : 0.230143E+02 0.140331E+00 + queue fft (serial) : 0.163431E+02 0.996531E-01 + queue fft (message passing): 0.564401E+01 0.344147E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:02:53 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -207.30242573 4.1D-03 1.43095 0.18527 0.00019 0.00135 6877.6 + ok ok + + Limiting step in negative mode 1 eval=-4.8D+00 grad= 1.4D+00 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:02:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99914717022357 48.00000000000001 8.5282977643430513E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.176 0.000 > + a3=< 1.510 4.759 15.912 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.388 -0.120 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.743 b= 16.176 c= 16.677 + alpha= 73.418 beta= 86.741 gamma= 96.661 + omega= 1468.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3361 waves 3361 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3361 waves 3361 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00139572 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:02:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072951922E+03 -0.10900E-03 0.53759E-02 + 20 -0.2072955164E+03 -0.10655E-04 0.29258E-04 + 30 -0.2072955605E+03 -0.16406E-05 0.61003E-05 + 40 -0.2072955708E+03 -0.92033E-06 0.13008E-05 + 50 -0.2072955797E+03 -0.65005E-06 0.21005E-05 + 60 -0.2072955829E+03 -0.15471E-06 0.71734E-06 + 70 -0.2072955836E+03 -0.26253E-07 0.10859E-06 + 80 -0.2072955837E+03 -0.56289E-08 0.55785E-08 + 90 -0.2072955837E+03 -0.22676E-08 0.23221E-08 + 100 -0.2072955838E+03 -0.94551E-09 0.68084E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072955838E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1449828300E+02 ( -0.30205E+00/electron) + hartree energy : 0.1244643442E+03 ( 0.25930E+01/electron) + exc-corr energy : -0.5115750990E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8329576915E+02 ( -0.39665E+01/ion) + + kinetic (planewave) : 0.1453491840E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3410549693E+03 ( -0.71053E+01/electron) + V_nl (planewave) : -0.1600863599E+01 ( -0.33351E-01/electron) + V_Coul (planewave) : 0.2489286885E+03 ( 0.51860E+01/electron) + V_xc. (planewave) : -0.6612032252E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099747949E+01 + + orbital energies: + 0.2221814E+00 ( 6.046eV) + 0.1996055E+00 ( 5.432eV) + 0.1861690E+00 ( 5.066eV) + 0.1631630E+00 ( 4.440eV) + 0.1563887E+00 ( 4.256eV) + 0.1551092E+00 ( 4.221eV) + 0.1474631E+00 ( 4.013eV) + 0.1306607E+00 ( 3.555eV) + 0.1270227E+00 ( 3.456eV) + 0.1229491E+00 ( 3.346eV) + 0.8605736E-01 ( 2.342eV) + 0.7706511E-01 ( 2.097eV) + 0.7290581E-01 ( 1.984eV) + 0.6395083E-01 ( 1.740eV) + 0.4792835E-01 ( 1.304eV) + 0.4481053E-01 ( 1.219eV) + 0.3396449E-01 ( 0.924eV) + 0.2949169E-01 ( 0.803eV) + 0.2156296E-01 ( 0.587eV) + 0.1290651E-01 ( 0.351eV) + -0.2504434E-01 ( -0.681eV) + -0.3026043E-01 ( -0.823eV) + -0.5316219E-01 ( -1.447eV) + -0.6884852E-01 ( -1.873eV) + -0.6985759E-01 ( -1.901eV) + -0.7319011E-01 ( -1.992eV) + -0.8627385E-01 ( -2.348eV) + -0.1062189E+00 ( -2.890eV) + -0.1253220E+00 ( -3.410eV) + -0.1388512E+00 ( -3.778eV) + -0.1771131E+00 ( -4.820eV) + -0.1785127E+00 ( -4.858eV) + -0.1841260E+00 ( -5.010eV) + -0.1898156E+00 ( -5.165eV) + -0.3143627E+00 ( -8.554eV) + -0.3149061E+00 ( -8.569eV) + -0.4480203E+00 ( -12.191eV) + -0.4482324E+00 ( -12.197eV) + -0.4642127E+00 ( -12.632eV) + -0.4766695E+00 ( -12.971eV) + -0.5825352E+00 ( -15.852eV) + -0.5904655E+00 ( -16.068eV) + -0.5946381E+00 ( -16.181eV) + -0.5973774E+00 ( -16.256eV) + -0.6949694E+00 ( -18.911eV) + -0.6976754E+00 ( -18.985eV) + -0.8095601E+00 ( -22.029eV) + -0.8102761E+00 ( -22.049eV) + + Total PSPW energy : -0.2072955838E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597013E+01 + main loop : 0.934201E+02 + epilogue : 0.618031E-01 + total : 0.994521E+02 + cputime/step: 0.409737E+00 ( 228 evalulations, 97 linesearches) + + +Time spent doing total step + FFTs : 0.750580E+00 0.329202E-02 + dot products : 0.234498E+02 0.102850E+00 + geodesic : 0.153934E+02 0.675150E-01 + ffm_dgemm : 0.357179E+01 0.156657E-01 + fmf_dgemm : 0.109698E+02 0.481130E-01 + m_diagonalize : 0.114032E+00 0.500140E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.160696E+01 0.704805E-02 + local pseudopotentials : 0.118399E-02 0.519292E-05 + non-local pseudopotentials : 0.270849E+02 0.118793E+00 + hartree potentials : 0.500970E-01 0.219724E-03 + ion-ion interaction : 0.286942E+01 0.125852E-01 + structure factors : 0.548313E+00 0.240488E-02 + phase factors : 0.770092E-04 0.337760E-06 + masking and packing : 0.215649E+01 0.945828E-02 + queue fft : 0.331079E+02 0.145210E+00 + queue fft (serial) : 0.232979E+02 0.102184E+00 + queue fft (message passing): 0.844807E+01 0.370529E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:32 2011 <<< + Line search: + step= 0.24 grad=-1.3D-01 hess= 6.6D-01 energy= -207.295584 mode=bracket + new step= 0.10 predicted energy= -207.309076 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980679554566 47.99999999999999 1.9320445434090061E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.165 0.000 > + a3=< 1.490 4.557 15.983 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.115 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.165 c= 16.686 + alpha= 74.152 beta= 86.732 gamma= 96.665 + omega= 1473.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3370 waves 3370 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3370 waves 3370 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99678557 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072850152E+03 -0.37096E-04 0.19558E-02 + 20 -0.2072851198E+03 -0.33190E-05 0.71659E-05 + 30 -0.2072851350E+03 -0.73185E-06 0.18229E-05 + 40 -0.2072851414E+03 -0.68737E-06 0.10911E-05 + 50 -0.2072851468E+03 -0.29385E-06 0.13490E-05 + 60 -0.2072851480E+03 -0.42951E-07 0.15628E-06 + 70 -0.2072851482E+03 -0.73137E-08 0.21464E-07 + 80 -0.2072851482E+03 -0.88478E-09 0.12364E-08 + 90 -0.2072851482E+03 -0.72015E-09 0.47490E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:05:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072851482E+03 ( -0.98707E+01/ion) + total orbital energy: -0.1463411785E+02 ( -0.30488E+00/electron) + hartree energy : 0.1250301979E+03 ( 0.26048E+01/electron) + exc-corr energy : -0.5114008554E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8257921380E+02 ( -0.39323E+01/ion) + + kinetic (planewave) : 0.1452809091E+03 ( 0.30267E+01/electron) + V_local (planewave) : -0.3422943679E+03 ( -0.71311E+01/electron) + V_nl (planewave) : -0.1582588001E+01 ( -0.32971E-01/electron) + V_Coul (planewave) : 0.2500603958E+03 ( 0.52096E+01/electron) + V_xc. (planewave) : -0.6609846687E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100729806E+01 + + orbital energies: + 0.2203289E+00 ( 5.996eV) + 0.1976508E+00 ( 5.378eV) + 0.1841586E+00 ( 5.011eV) + 0.1614981E+00 ( 4.395eV) + 0.1546923E+00 ( 4.209eV) + 0.1532986E+00 ( 4.172eV) + 0.1455360E+00 ( 3.960eV) + 0.1283616E+00 ( 3.493eV) + 0.1255691E+00 ( 3.417eV) + 0.1211937E+00 ( 3.298eV) + 0.8459214E-01 ( 2.302eV) + 0.7637854E-01 ( 2.078eV) + 0.7150460E-01 ( 1.946eV) + 0.6170288E-01 ( 1.679eV) + 0.4657314E-01 ( 1.267eV) + 0.4291719E-01 ( 1.168eV) + 0.3248986E-01 ( 0.884eV) + 0.2723841E-01 ( 0.741eV) + 0.2039462E-01 ( 0.555eV) + 0.1212966E-01 ( 0.330eV) + -0.2546257E-01 ( -0.693eV) + -0.3035509E-01 ( -0.826eV) + -0.5410164E-01 ( -1.472eV) + -0.6926093E-01 ( -1.885eV) + -0.7085971E-01 ( -1.928eV) + -0.7345456E-01 ( -1.999eV) + -0.8698522E-01 ( -2.367eV) + -0.1066037E+00 ( -2.901eV) + -0.1263582E+00 ( -3.438eV) + -0.1393497E+00 ( -3.792eV) + -0.1783287E+00 ( -4.853eV) + -0.1799031E+00 ( -4.895eV) + -0.1858295E+00 ( -5.057eV) + -0.1918942E+00 ( -5.222eV) + -0.3166754E+00 ( -8.617eV) + -0.3172006E+00 ( -8.632eV) + -0.4508775E+00 ( -12.269eV) + -0.4510949E+00 ( -12.275eV) + -0.4663903E+00 ( -12.691eV) + -0.4787078E+00 ( -13.026eV) + -0.5839562E+00 ( -15.890eV) + -0.5920774E+00 ( -16.111eV) + -0.5952819E+00 ( -16.199eV) + -0.5974639E+00 ( -16.258eV) + -0.6951897E+00 ( -18.917eV) + -0.6977848E+00 ( -18.988eV) + -0.8115469E+00 ( -22.083eV) + -0.8122738E+00 ( -22.103eV) + + Total PSPW energy : -0.2072851482E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596990E+01 + main loop : 0.758700E+02 + epilogue : 0.616519E-01 + total : 0.819016E+02 + cputime/step: 0.410108E+00 ( 185 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.616339E+00 0.333156E-02 + dot products : 0.189998E+02 0.102701E+00 + geodesic : 0.121548E+02 0.657017E-01 + ffm_dgemm : 0.280840E+01 0.151805E-01 + fmf_dgemm : 0.919296E+01 0.496917E-01 + m_diagonalize : 0.949001E-01 0.512974E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130555E+01 0.705704E-02 + local pseudopotentials : 0.111508E-02 0.602748E-05 + non-local pseudopotentials : 0.225828E+02 0.122069E+00 + hartree potentials : 0.429816E-01 0.232333E-03 + ion-ion interaction : 0.258117E+01 0.139523E-01 + structure factors : 0.476710E+00 0.257681E-02 + phase factors : 0.770092E-04 0.416266E-06 + masking and packing : 0.161613E+01 0.873586E-02 + queue fft : 0.258711E+02 0.139844E+00 + queue fft (serial) : 0.184389E+02 0.996695E-01 + queue fft (message passing): 0.634659E+01 0.343059E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:05:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:05:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992785668173 47.99999999999999 7.2143318270434520E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.160 0.000 > + a3=< 1.480 4.450 16.019 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.160 c= 16.691 + alpha= 74.539 beta= 86.727 gamma= 96.668 + omega= 1476.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99442087 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:06:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072998595E+03 -0.13199E-04 0.57569E-03 + 20 -0.2072999021E+03 -0.15490E-05 0.56373E-05 + 30 -0.2072999081E+03 -0.18001E-06 0.10292E-05 + 40 -0.2072999088E+03 -0.40870E-07 0.61547E-07 + 50 -0.2072999092E+03 -0.24654E-07 0.36378E-07 + 60 -0.2072999093E+03 -0.75283E-08 0.28173E-07 + 70 -0.2072999093E+03 -0.15169E-08 0.80277E-08 + 80 -0.2072999093E+03 -0.98477E-09 0.15230E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:07:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072999093E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1469998265E+02 ( -0.30625E+00/electron) + hartree energy : 0.1253571134E+03 ( 0.26116E+01/electron) + exc-corr energy : -0.5113629174E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8220059722E+02 ( -0.39143E+01/ion) + + kinetic (planewave) : 0.1453058976E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3430213337E+03 ( -0.71463E+01/electron) + V_nl (planewave) : -0.1604697579E+01 ( -0.33431E-01/electron) + V_Coul (planewave) : 0.2507142267E+03 ( 0.52232E+01/electron) + V_xc. (planewave) : -0.6609407564E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101165767E+01 + + orbital energies: + 0.2190790E+00 ( 5.961eV) + 0.1964215E+00 ( 5.345eV) + 0.1829771E+00 ( 4.979eV) + 0.1602961E+00 ( 4.362eV) + 0.1530742E+00 ( 4.165eV) + 0.1519198E+00 ( 4.134eV) + 0.1444463E+00 ( 3.931eV) + 0.1271672E+00 ( 3.460eV) + 0.1250137E+00 ( 3.402eV) + 0.1205911E+00 ( 3.281eV) + 0.8385559E-01 ( 2.282eV) + 0.7597709E-01 ( 2.067eV) + 0.7057042E-01 ( 1.920eV) + 0.6026413E-01 ( 1.640eV) + 0.4569658E-01 ( 1.243eV) + 0.4201911E-01 ( 1.143eV) + 0.3168865E-01 ( 0.862eV) + 0.2573161E-01 ( 0.700eV) + 0.1966900E-01 ( 0.535eV) + 0.1178279E-01 ( 0.321eV) + -0.2515569E-01 ( -0.685eV) + -0.3022116E-01 ( -0.822eV) + -0.5466983E-01 ( -1.488eV) + -0.6935512E-01 ( -1.887eV) + -0.7094246E-01 ( -1.930eV) + -0.7415701E-01 ( -2.018eV) + -0.8718526E-01 ( -2.372eV) + -0.1068762E+00 ( -2.908eV) + -0.1270653E+00 ( -3.458eV) + -0.1397541E+00 ( -3.803eV) + -0.1787381E+00 ( -4.864eV) + -0.1805771E+00 ( -4.914eV) + -0.1865922E+00 ( -5.077eV) + -0.1927158E+00 ( -5.244eV) + -0.3173391E+00 ( -8.635eV) + -0.3179172E+00 ( -8.651eV) + -0.4519901E+00 ( -12.299eV) + -0.4522020E+00 ( -12.305eV) + -0.4673761E+00 ( -12.718eV) + -0.4796339E+00 ( -13.052eV) + -0.5844113E+00 ( -15.903eV) + -0.5925942E+00 ( -16.125eV) + -0.5954356E+00 ( -16.203eV) + -0.5973870E+00 ( -16.256eV) + -0.6951272E+00 ( -18.916eV) + -0.6976794E+00 ( -18.985eV) + -0.8121997E+00 ( -22.101eV) + -0.8129341E+00 ( -22.121eV) + + Total PSPW energy : -0.2072999093E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597287E+01 + main loop : 0.686809E+02 + epilogue : 0.623240E-01 + total : 0.747160E+02 + cputime/step: 0.413740E+00 ( 166 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.553410E+00 0.333380E-02 + dot products : 0.169877E+02 0.102335E+00 + geodesic : 0.109832E+02 0.661638E-01 + ffm_dgemm : 0.256319E+01 0.154409E-01 + fmf_dgemm : 0.852578E+01 0.513601E-01 + m_diagonalize : 0.868595E-01 0.523250E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117084E+01 0.705326E-02 + local pseudopotentials : 0.111485E-02 0.671594E-05 + non-local pseudopotentials : 0.207096E+02 0.124757E+00 + hartree potentials : 0.391312E-01 0.235730E-03 + ion-ion interaction : 0.229355E+01 0.138165E-01 + structure factors : 0.423652E+00 0.255212E-02 + phase factors : 0.810623E-04 0.488327E-06 + masking and packing : 0.145127E+01 0.874257E-02 + queue fft : 0.232176E+02 0.139865E+00 + queue fft (serial) : 0.165363E+02 0.996160E-01 + queue fft (message passing): 0.570002E+01 0.343375E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:07:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:07:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998311633154 48.00000000000000 1.6883668457978729E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.472 4.378 16.043 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.695 + alpha= 74.797 beta= 86.724 gamma= 96.669 + omega= 1478.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99286899 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:07:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073058225E+03 -0.59817E-05 0.24839E-03 + 20 -0.2073058419E+03 -0.71416E-06 0.25371E-05 + 30 -0.2073058449E+03 -0.11115E-06 0.48615E-06 + 40 -0.2073058455E+03 -0.52151E-07 0.71676E-07 + 50 -0.2073058460E+03 -0.34172E-07 0.97231E-07 + 60 -0.2073058462E+03 -0.97548E-08 0.43689E-07 + 70 -0.2073058462E+03 -0.13254E-08 0.55755E-08 + 80 -0.2073058462E+03 -0.81525E-09 0.24344E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:08:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073058462E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1474776320E+02 ( -0.30725E+00/electron) + hartree energy : 0.1255674008E+03 ( 0.26160E+01/electron) + exc-corr energy : -0.5113264032E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8194768560E+02 ( -0.39023E+01/ion) + + kinetic (planewave) : 0.1453112875E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3434899123E+03 ( -0.71560E+01/electron) + V_nl (planewave) : -0.1614296328E+01 ( -0.33631E-01/electron) + V_Coul (planewave) : 0.2511348017E+03 ( 0.52320E+01/electron) + V_xc. (planewave) : -0.6608964373E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101490830E+01 + + orbital energies: + 0.2184411E+00 ( 5.944eV) + 0.1954142E+00 ( 5.318eV) + 0.1820482E+00 ( 4.954eV) + 0.1595250E+00 ( 4.341eV) + 0.1523071E+00 ( 4.145eV) + 0.1511383E+00 ( 4.113eV) + 0.1438129E+00 ( 3.913eV) + 0.1263699E+00 ( 3.439eV) + 0.1245403E+00 ( 3.389eV) + 0.1200407E+00 ( 3.266eV) + 0.8346271E-01 ( 2.271eV) + 0.7562159E-01 ( 2.058eV) + 0.7001349E-01 ( 1.905eV) + 0.5914750E-01 ( 1.609eV) + 0.4521013E-01 ( 1.230eV) + 0.4118250E-01 ( 1.121eV) + 0.3093655E-01 ( 0.842eV) + 0.2482403E-01 ( 0.676eV) + 0.1923995E-01 ( 0.524eV) + 0.1145396E-01 ( 0.312eV) + -0.2525290E-01 ( -0.687eV) + -0.3030218E-01 ( -0.825eV) + -0.5495964E-01 ( -1.496eV) + -0.6952214E-01 ( -1.892eV) + -0.7110411E-01 ( -1.935eV) + -0.7457564E-01 ( -2.029eV) + -0.8746170E-01 ( -2.380eV) + -0.1071388E+00 ( -2.915eV) + -0.1275704E+00 ( -3.471eV) + -0.1399228E+00 ( -3.808eV) + -0.1790876E+00 ( -4.873eV) + -0.1811828E+00 ( -4.930eV) + -0.1870963E+00 ( -5.091eV) + -0.1932944E+00 ( -5.260eV) + -0.3177131E+00 ( -8.645eV) + -0.3182580E+00 ( -8.660eV) + -0.4526309E+00 ( -12.317eV) + -0.4528480E+00 ( -12.323eV) + -0.4682138E+00 ( -12.741eV) + -0.4804228E+00 ( -13.073eV) + -0.5848483E+00 ( -15.915eV) + -0.5930179E+00 ( -16.137eV) + -0.5956907E+00 ( -16.210eV) + -0.5975421E+00 ( -16.260eV) + -0.6953181E+00 ( -18.921eV) + -0.6978283E+00 ( -18.989eV) + -0.8125320E+00 ( -22.110eV) + -0.8132763E+00 ( -22.131eV) + + Total PSPW energy : -0.2073058462E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596606E+01 + main loop : 0.679007E+02 + epilogue : 0.611379E-01 + total : 0.739279E+02 + cputime/step: 0.416569E+00 ( 163 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.542159E+00 0.332613E-02 + dot products : 0.167950E+02 0.103037E+00 + geodesic : 0.108170E+02 0.663622E-01 + ffm_dgemm : 0.253736E+01 0.155666E-01 + fmf_dgemm : 0.851299E+01 0.522269E-01 + m_diagonalize : 0.850074E-01 0.521518E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114978E+01 0.705385E-02 + local pseudopotentials : 0.112581E-02 0.690683E-05 + non-local pseudopotentials : 0.206510E+02 0.126693E+00 + hartree potentials : 0.383008E-01 0.234974E-03 + ion-ion interaction : 0.229390E+01 0.140730E-01 + structure factors : 0.425526E+00 0.261059E-02 + phase factors : 0.889301E-04 0.545584E-06 + masking and packing : 0.142884E+01 0.876586E-02 + queue fft : 0.228414E+02 0.140132E+00 + queue fft (serial) : 0.162410E+02 0.996379E-01 + queue fft (message passing): 0.562063E+01 0.344824E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:08:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:08:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992253643308 47.99999999999999 7.7463566917401749E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.152 0.000 > + a3=< 1.465 4.306 16.067 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.045 0.389 -0.108 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.152 c= 16.698 + alpha= 75.054 beta= 86.721 gamma= 96.671 + omega= 1479.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3395 waves 3395 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3395 waves 3395 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99133703 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:08:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073032451E+03 -0.48093E-05 0.23655E-03 + 20 -0.2073032585E+03 -0.39168E-06 0.97183E-06 + 30 -0.2073032603E+03 -0.82751E-07 0.18362E-06 + 40 -0.2073032609E+03 -0.58161E-07 0.81360E-07 + 50 -0.2073032614E+03 -0.26993E-07 0.89352E-07 + 60 -0.2073032615E+03 -0.42554E-08 0.13733E-07 + 70 -0.2073032615E+03 -0.86436E-09 0.22831E-08 + 80 -0.2073032615E+03 -0.68891E-09 0.66561E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073032615E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1479677762E+02 ( -0.30827E+00/electron) + hartree energy : 0.1257676930E+03 ( 0.26202E+01/electron) + exc-corr energy : -0.5112703914E+02 ( -0.10651E+01/electron) + ion-ion energy : -0.8169437438E+02 ( -0.38902E+01/ion) + + kinetic (planewave) : 0.1452918966E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3439327641E+03 ( -0.71653E+01/electron) + V_nl (planewave) : -0.1608673489E+01 ( -0.33514E-01/electron) + V_Coul (planewave) : 0.2515353861E+03 ( 0.52403E+01/electron) + V_xc. (planewave) : -0.6608262269E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101841727E+01 + + orbital energies: + 0.2179290E+00 ( 5.930eV) + 0.1947064E+00 ( 5.298eV) + 0.1814123E+00 ( 4.937eV) + 0.1590258E+00 ( 4.327eV) + 0.1517652E+00 ( 4.130eV) + 0.1506044E+00 ( 4.098eV) + 0.1433979E+00 ( 3.902eV) + 0.1256598E+00 ( 3.419eV) + 0.1239586E+00 ( 3.373eV) + 0.1193572E+00 ( 3.248eV) + 0.8299836E-01 ( 2.259eV) + 0.7521250E-01 ( 2.047eV) + 0.6945014E-01 ( 1.890eV) + 0.5834223E-01 ( 1.588eV) + 0.4472060E-01 ( 1.217eV) + 0.4040867E-01 ( 1.100eV) + 0.3032279E-01 ( 0.825eV) + 0.2403530E-01 ( 0.654eV) + 0.1883851E-01 ( 0.513eV) + 0.1116886E-01 ( 0.304eV) + -0.2559264E-01 ( -0.696eV) + -0.3053001E-01 ( -0.831eV) + -0.5536214E-01 ( -1.506eV) + -0.6974404E-01 ( -1.898eV) + -0.7118897E-01 ( -1.937eV) + -0.7502751E-01 ( -2.042eV) + -0.8772617E-01 ( -2.387eV) + -0.1074539E+00 ( -2.924eV) + -0.1279219E+00 ( -3.481eV) + -0.1401177E+00 ( -3.813eV) + -0.1794780E+00 ( -4.884eV) + -0.1816920E+00 ( -4.944eV) + -0.1877138E+00 ( -5.108eV) + -0.1938779E+00 ( -5.276eV) + -0.3185602E+00 ( -8.669eV) + -0.3191158E+00 ( -8.684eV) + -0.4536098E+00 ( -12.343eV) + -0.4538394E+00 ( -12.350eV) + -0.4689106E+00 ( -12.760eV) + -0.4810843E+00 ( -13.091eV) + -0.5852393E+00 ( -15.925eV) + -0.5933887E+00 ( -16.147eV) + -0.5960320E+00 ( -16.219eV) + -0.5977946E+00 ( -16.267eV) + -0.6955286E+00 ( -18.926eV) + -0.6980070E+00 ( -18.994eV) + -0.8132072E+00 ( -22.129eV) + -0.8139589E+00 ( -22.149eV) + + Total PSPW energy : -0.2073032615E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597226E+01 + main loop : 0.691045E+02 + epilogue : 0.611968E-01 + total : 0.751379E+02 + cputime/step: 0.416292E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.547448E+00 0.329788E-02 + dot products : 0.174620E+02 0.105193E+00 + geodesic : 0.106702E+02 0.642780E-01 + ffm_dgemm : 0.279590E+01 0.168428E-01 + fmf_dgemm : 0.807745E+01 0.486593E-01 + m_diagonalize : 0.841026E-01 0.506642E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117068E+01 0.705228E-02 + local pseudopotentials : 0.114918E-02 0.692276E-05 + non-local pseudopotentials : 0.204017E+02 0.122902E+00 + hartree potentials : 0.387418E-01 0.233385E-03 + ion-ion interaction : 0.229575E+01 0.138298E-01 + structure factors : 0.428200E+00 0.257952E-02 + phase factors : 0.808239E-04 0.486891E-06 + masking and packing : 0.166793E+01 0.100478E-01 + queue fft : 0.245790E+02 0.148067E+00 + queue fft (serial) : 0.170569E+02 0.102753E+00 + queue fft (message passing): 0.645816E+01 0.389046E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:38 2011 <<< +warning: line search wanted E= -207.309076 found E= -207.285148 Flipped sign to alpha=-0.03 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82717525 9.22990673 4.66739399 + 2 Si 14.0000 5.34835289 10.63713951 11.37561977 + 3 Si 14.0000 1.83098905 14.61454981 4.66980045 + 4 Si 14.0000 5.34453910 5.25249642 11.37321332 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32460041 17.50729034 16.04205118 + 7 Mg 12.0000 2.85092774 2.35975589 0.00096258 + 8 O 8.0000 1.30864048 13.86249513 1.88665842 + 9 O 8.0000 5.86688766 6.00455110 14.15635535 + 10 O 8.0000 4.14082543 10.81054935 1.80644335 + 11 O 8.0000 3.03470271 9.05649688 14.23657042 + 12 O 8.0000 1.30236713 8.48011466 1.88665842 + 13 O 8.0000 5.87316102 11.38693158 14.15635535 + 14 O 8.0000 0.62606116 16.51464643 5.58457309 + 15 O 8.0000 6.54946699 3.35239981 10.45844067 + 16 O 8.0000 3.48121005 15.89912830 5.60542901 + 17 O 8.0000 3.69431810 3.96791794 10.43758476 + 18 O 8.0000 1.89828249 12.18612509 5.58938600 + 19 O 8.0000 5.27724565 7.68092115 10.45362777 + 20 H 1.0000 4.39940473 11.21750899 3.25673179 + 21 H 1.0000 2.77612342 8.64953725 12.78628197 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.472 4.378 16.043 > + a= 5.742 b= 16.156 c= 16.695 + alpha= 74.797 beta= 86.724 gamma= 96.669 + omega= 1478.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986469336493 48.00000000000000 1.3530663507310692E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.472 4.378 16.043 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.695 + alpha= 74.797 beta= 86.724 gamma= 96.669 + omega= 1478.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99286899 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073058301E+03 -0.47583E-05 0.23072E-03 + 20 -0.2073058433E+03 -0.38639E-06 0.96887E-06 + 30 -0.2073058451E+03 -0.80483E-07 0.18146E-06 + 40 -0.2073058457E+03 -0.54733E-07 0.76815E-07 + 50 -0.2073058461E+03 -0.26366E-07 0.83359E-07 + 60 -0.2073058462E+03 -0.46561E-08 0.14336E-07 + 70 -0.2073058462E+03 -0.93164E-09 0.25271E-08 + 80 -0.2073058462E+03 -0.73607E-09 0.69803E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073058462E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1474781514E+02 ( -0.30725E+00/electron) + hartree energy : 0.1255673484E+03 ( 0.26160E+01/electron) + exc-corr energy : -0.5113263919E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8194768560E+02 ( -0.39023E+01/ion) + + kinetic (planewave) : 0.1453112996E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3434898541E+03 ( -0.71560E+01/electron) + V_nl (planewave) : -0.1614315241E+01 ( -0.33632E-01/electron) + V_Coul (planewave) : 0.2511346967E+03 ( 0.52320E+01/electron) + V_xc. (planewave) : -0.6608964206E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101491179E+01 + + orbital energies: + 0.2184412E+00 ( 5.944eV) + 0.1954117E+00 ( 5.317eV) + 0.1820468E+00 ( 4.954eV) + 0.1595247E+00 ( 4.341eV) + 0.1523100E+00 ( 4.145eV) + 0.1511405E+00 ( 4.113eV) + 0.1438112E+00 ( 3.913eV) + 0.1263678E+00 ( 3.439eV) + 0.1245427E+00 ( 3.389eV) + 0.1200430E+00 ( 3.267eV) + 0.8346110E-01 ( 2.271eV) + 0.7561992E-01 ( 2.058eV) + 0.7001161E-01 ( 1.905eV) + 0.5914536E-01 ( 1.609eV) + 0.4520873E-01 ( 1.230eV) + 0.4118007E-01 ( 1.121eV) + 0.3093457E-01 ( 0.842eV) + 0.2482157E-01 ( 0.675eV) + 0.1923787E-01 ( 0.523eV) + 0.1145225E-01 ( 0.312eV) + -0.2525465E-01 ( -0.687eV) + -0.3030400E-01 ( -0.825eV) + -0.5496140E-01 ( -1.496eV) + -0.6952280E-01 ( -1.892eV) + -0.7110500E-01 ( -1.935eV) + -0.7457665E-01 ( -2.029eV) + -0.8746130E-01 ( -2.380eV) + -0.1071386E+00 ( -2.915eV) + -0.1275695E+00 ( -3.471eV) + -0.1399217E+00 ( -3.807eV) + -0.1790880E+00 ( -4.873eV) + -0.1811834E+00 ( -4.930eV) + -0.1870976E+00 ( -5.091eV) + -0.1932963E+00 ( -5.260eV) + -0.3177101E+00 ( -8.645eV) + -0.3182550E+00 ( -8.660eV) + -0.4526279E+00 ( -12.317eV) + -0.4528450E+00 ( -12.323eV) + -0.4682151E+00 ( -12.741eV) + -0.4804242E+00 ( -13.073eV) + -0.5848506E+00 ( -15.915eV) + -0.5930204E+00 ( -16.137eV) + -0.5956934E+00 ( -16.210eV) + -0.5975446E+00 ( -16.260eV) + -0.6953200E+00 ( -18.921eV) + -0.6978302E+00 ( -18.989eV) + -0.8125292E+00 ( -22.110eV) + -0.8132736E+00 ( -22.130eV) + + Total PSPW energy : -0.2073058462E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52626 -0.01610 0.01299 ) + ( 0.04658 -0.01260 -0.08009 ) + ( 0.02713 -0.08828 0.03642 ) + =================================================== + |S| = 0.54404E+00 + pressure = -.167E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52811 + dE/db = -0.01260 + dE/dc = 0.01514 + dE/dalpha = 1.43230 + dE/dbeta = -0.16185 + dE/dgamma = 0.12917 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596697E+01 + main loop : 0.757609E+02 + epilogue : 0.620532E-01 + total : 0.817899E+02 + cputime/step: 0.470564E+00 ( 161 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.607651E+00 0.377423E-02 + dot products : 0.175269E+02 0.108863E+00 + geodesic : 0.106442E+02 0.661127E-01 + ffm_dgemm : 0.250739E+01 0.155738E-01 + fmf_dgemm : 0.839852E+01 0.521647E-01 + m_diagonalize : 0.846751E-01 0.525932E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.113603E+01 0.705610E-02 + local pseudopotentials : 0.817108E-02 0.507521E-04 + non-local pseudopotentials : 0.216393E+02 0.134405E+00 + hartree potentials : 0.374944E-01 0.232885E-03 + ion-ion interaction : 0.319644E+01 0.198537E-01 + structure factors : 0.455552E+00 0.282952E-02 + phase factors : 0.820160E-04 0.509416E-06 + masking and packing : 0.142925E+01 0.887734E-02 + queue fft : 0.225403E+02 0.140002E+00 + queue fft (serial) : 0.160327E+02 0.995822E-01 + queue fft (message passing): 0.554186E+01 0.344215E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:00 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -207.30584624 -3.4D-03 1.43230 0.18547 0.00041 0.00225 7364.6 + ok + + Restricting large step in mode 66 eval= 1.4D+00 step=-1.0D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99837452027818 48.00000000000001 1.6254797218238082E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.180 0.000 > + a3=< 1.541 4.999 15.825 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.388 -0.127 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.180 c= 16.667 + alpha= 72.547 beta= 86.732 gamma= 96.665 + omega= 1460.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3344 waves 3344 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3344 waves 3344 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00713053 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072898242E+03 -0.35140E-03 0.17731E-01 + 20 -0.2072908687E+03 -0.35051E-04 0.89725E-04 + 30 -0.2072910246E+03 -0.70801E-05 0.20682E-04 + 40 -0.2072910800E+03 -0.56935E-05 0.84217E-05 + 50 -0.2072911292E+03 -0.30879E-05 0.12363E-04 + 60 -0.2072911439E+03 -0.67992E-06 0.27008E-05 + 70 -0.2072911469E+03 -0.11189E-06 0.38463E-06 + 80 -0.2072911474E+03 -0.21300E-07 0.19836E-07 + 90 -0.2072911475E+03 -0.77883E-08 0.79544E-08 + 100 -0.2072911476E+03 -0.28496E-08 0.44225E-08 + 110 -0.2072911476E+03 -0.97538E-09 0.74976E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:12:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072911476E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1430969656E+02 ( -0.29812E+00/electron) + hartree energy : 0.1237882055E+03 ( 0.25789E+01/electron) + exc-corr energy : -0.5118201855E+02 ( -0.10663E+01/electron) + ion-ion energy : -0.8416234765E+02 ( -0.40077E+01/ion) + + kinetic (planewave) : 0.1454272291E+03 ( 0.30297E+01/electron) + V_local (planewave) : -0.3395593560E+03 ( -0.70742E+01/electron) + V_nl (planewave) : -0.1602860005E+01 ( -0.33393E-01/electron) + V_Coul (planewave) : 0.2475764109E+03 ( 0.51578E+01/electron) + V_xc. (planewave) : -0.6615112066E+02 ( -0.13781E+01/electron) + Virial Coefficient : -0.1098397643E+01 + + orbital energies: + 0.2246380E+00 ( 6.113eV) + 0.2024658E+00 ( 5.509eV) + 0.1891549E+00 ( 5.147eV) + 0.1658215E+00 ( 4.512eV) + 0.1588147E+00 ( 4.322eV) + 0.1576241E+00 ( 4.289eV) + 0.1504501E+00 ( 4.094eV) + 0.1340170E+00 ( 3.647eV) + 0.1292325E+00 ( 3.517eV) + 0.1252668E+00 ( 3.409eV) + 0.8851246E-01 ( 2.409eV) + 0.7826003E-01 ( 2.130eV) + 0.7480762E-01 ( 2.036eV) + 0.6706463E-01 ( 1.825eV) + 0.4999782E-01 ( 1.361eV) + 0.4752840E-01 ( 1.293eV) + 0.3602479E-01 ( 0.980eV) + 0.3262353E-01 ( 0.888eV) + 0.2321177E-01 ( 0.632eV) + 0.1427984E-01 ( 0.389eV) + -0.2449145E-01 ( -0.666eV) + -0.2977847E-01 ( -0.810eV) + -0.5158506E-01 ( -1.404eV) + -0.6788226E-01 ( -1.847eV) + -0.6816703E-01 ( -1.855eV) + -0.7324549E-01 ( -1.993eV) + -0.8513910E-01 ( -2.317eV) + -0.1053264E+00 ( -2.866eV) + -0.1237260E+00 ( -3.367eV) + -0.1381183E+00 ( -3.758eV) + -0.1753937E+00 ( -4.773eV) + -0.1766980E+00 ( -4.808eV) + -0.1821898E+00 ( -4.958eV) + -0.1871848E+00 ( -5.094eV) + -0.3120841E+00 ( -8.492eV) + -0.3125013E+00 ( -8.504eV) + -0.4445646E+00 ( -12.097eV) + -0.4448021E+00 ( -12.104eV) + -0.4610149E+00 ( -12.545eV) + -0.4736111E+00 ( -12.888eV) + -0.5802638E+00 ( -15.790eV) + -0.5881704E+00 ( -16.005eV) + -0.5940056E+00 ( -16.164eV) + -0.5972712E+00 ( -16.253eV) + -0.6945601E+00 ( -18.900eV) + -0.6974104E+00 ( -18.978eV) + -0.8073772E+00 ( -21.970eV) + -0.8080815E+00 ( -21.989eV) + + Total PSPW energy : -0.2072911476E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598183E+01 + main loop : 0.100767E+03 + epilogue : 0.617690E-01 + total : 0.106810E+03 + cputime/step: 0.416391E+00 ( 242 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.801713E+00 0.331286E-02 + dot products : 0.250693E+02 0.103592E+00 + geodesic : 0.177557E+02 0.733705E-01 + ffm_dgemm : 0.367999E+01 0.152066E-01 + fmf_dgemm : 0.124194E+02 0.513198E-01 + m_diagonalize : 0.125695E+00 0.519400E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170738E+01 0.705530E-02 + local pseudopotentials : 0.107884E-02 0.445803E-05 + non-local pseudopotentials : 0.294355E+02 0.121634E+00 + hartree potentials : 0.560575E-01 0.231642E-03 + ion-ion interaction : 0.315496E+01 0.130370E-01 + structure factors : 0.589500E+00 0.243595E-02 + phase factors : 0.729561E-04 0.301471E-06 + masking and packing : 0.210520E+01 0.869916E-02 + queue fft : 0.338876E+02 0.140031E+00 + queue fft (serial) : 0.241377E+02 0.997425E-01 + queue fft (message passing): 0.832173E+01 0.343873E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:12:47 2011 <<< + Line search: + step= 0.13 grad=-4.5D-01 hess= 4.4D+00 energy= -207.291148 mode=bracket + new step= 0.05 predicted energy= -207.317245 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:12:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969002264913 48.00000000000000 3.0997735086657485E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.166 0.000 > + a3=< 1.500 4.626 15.959 > + reciprocal: b1=< 1.102 0.000 -0.104 > + b2=< 0.045 0.389 -0.117 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.166 c= 16.684 + alpha= 73.901 beta= 86.727 gamma= 96.668 + omega= 1471.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3365 waves 3365 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3365 waves 3365 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99836924 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:12:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072878894E+03 -0.12854E-03 0.68425E-02 + 20 -0.2072882623E+03 -0.12507E-04 0.26965E-04 + 30 -0.2072883254E+03 -0.35288E-05 0.84882E-05 + 40 -0.2072883606E+03 -0.39718E-05 0.73028E-05 + - 10 steepest descent iterations performed + 50 -0.2072883775E+03 -0.10070E-05 0.92757E-06 + 60 -0.2072883861E+03 -0.79150E-06 0.18038E-05 + 70 -0.2072883925E+03 -0.47584E-06 0.16370E-05 + 80 -0.2072883948E+03 -0.55480E-07 0.43504E-06 + 90 -0.2072883950E+03 -0.93797E-08 0.14072E-07 + 100 -0.2072883950E+03 -0.12524E-08 0.29066E-08 + 110 -0.2072883950E+03 -0.95893E-09 0.69582E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:14:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072883950E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1458199949E+02 ( -0.30379E+00/electron) + hartree energy : 0.1248342915E+03 ( 0.26007E+01/electron) + exc-corr energy : -0.5114790780E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8283254457E+02 ( -0.39444E+01/ion) + + kinetic (planewave) : 0.1453123676E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3418668672E+03 ( -0.71222E+01/electron) + V_nl (planewave) : -0.1587734538E+01 ( -0.33078E-01/electron) + V_Coul (planewave) : 0.2496685830E+03 ( 0.52014E+01/electron) + V_xc. (planewave) : -0.6610834832E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1100349335E+01 + + orbital energies: + 0.2210470E+00 ( 6.015eV) + 0.1984970E+00 ( 5.401eV) + 0.1849466E+00 ( 5.033eV) + 0.1621846E+00 ( 4.413eV) + 0.1555879E+00 ( 4.234eV) + 0.1541414E+00 ( 4.194eV) + 0.1460708E+00 ( 3.975eV) + 0.1291354E+00 ( 3.514eV) + 0.1259647E+00 ( 3.428eV) + 0.1217812E+00 ( 3.314eV) + 0.8521507E-01 ( 2.319eV) + 0.7666649E-01 ( 2.086eV) + 0.7199896E-01 ( 1.959eV) + 0.6257965E-01 ( 1.703eV) + 0.4700836E-01 ( 1.279eV) + 0.4356486E-01 ( 1.185eV) + 0.3298139E-01 ( 0.897eV) + 0.2807452E-01 ( 0.764eV) + 0.2078152E-01 ( 0.565eV) + 0.1246480E-01 ( 0.339eV) + -0.2524947E-01 ( -0.687eV) + -0.3023809E-01 ( -0.823eV) + -0.5372017E-01 ( -1.462eV) + -0.6902206E-01 ( -1.878eV) + -0.7044811E-01 ( -1.917eV) + -0.7318061E-01 ( -1.991eV) + -0.8674921E-01 ( -2.361eV) + -0.1063730E+00 ( -2.895eV) + -0.1259650E+00 ( -3.428eV) + -0.1391042E+00 ( -3.785eV) + -0.1778608E+00 ( -4.840eV) + -0.1793957E+00 ( -4.882eV) + -0.1852336E+00 ( -5.041eV) + -0.1911578E+00 ( -5.202eV) + -0.3158476E+00 ( -8.595eV) + -0.3164001E+00 ( -8.610eV) + -0.4498178E+00 ( -12.240eV) + -0.4500342E+00 ( -12.246eV) + -0.4655241E+00 ( -12.668eV) + -0.4778963E+00 ( -13.004eV) + -0.5834126E+00 ( -15.876eV) + -0.5915322E+00 ( -16.097eV) + -0.5950128E+00 ( -16.191eV) + -0.5973360E+00 ( -16.254eV) + -0.6950487E+00 ( -18.913eV) + -0.6976815E+00 ( -18.985eV) + -0.8108672E+00 ( -22.065eV) + -0.8115834E+00 ( -22.084eV) + + Total PSPW energy : -0.2072883950E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596749E+01 + main loop : 0.976502E+02 + epilogue : 0.611470E-01 + total : 0.103679E+03 + cputime/step: 0.410295E+00 ( 238 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.787956E+00 0.331074E-02 + dot products : 0.245741E+02 0.103252E+00 + geodesic : 0.147538E+02 0.619907E-01 + ffm_dgemm : 0.419577E+01 0.176293E-01 + fmf_dgemm : 0.114464E+02 0.480940E-01 + m_diagonalize : 0.119535E+00 0.502247E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167992E+01 0.705849E-02 + local pseudopotentials : 0.113511E-02 0.476937E-05 + non-local pseudopotentials : 0.290659E+02 0.122126E+00 + hartree potentials : 0.527425E-01 0.221607E-03 + ion-ion interaction : 0.315502E+01 0.132564E-01 + structure factors : 0.600183E+00 0.252178E-02 + phase factors : 0.798702E-04 0.335589E-06 + masking and packing : 0.219243E+01 0.921189E-02 + queue fft : 0.342128E+02 0.143751E+00 + queue fft (serial) : 0.241031E+02 0.101274E+00 + queue fft (message passing): 0.866796E+01 0.364200E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:14:30 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:14:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986138726020 48.00000000000001 1.3861273980353417E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.479 4.440 16.022 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.692 + alpha= 74.573 beta= 86.725 gamma= 96.669 + omega= 1476.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99422172 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:14:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072988315E+03 -0.34848E-04 0.16891E-02 + 20 -0.2072989356E+03 -0.34965E-05 0.10361E-04 + 30 -0.2072989498E+03 -0.49002E-06 0.21938E-05 + 40 -0.2072989524E+03 -0.19793E-06 0.28745E-06 + 50 -0.2072989544E+03 -0.15623E-06 0.42325E-06 + 60 -0.2072989552E+03 -0.37493E-07 0.19339E-06 + 70 -0.2072989553E+03 -0.67254E-08 0.31788E-07 + 80 -0.2072989554E+03 -0.18550E-08 0.17709E-08 + 90 -0.2072989554E+03 -0.89170E-09 0.87892E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072989554E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470485066E+02 ( -0.30635E+00/electron) + hartree energy : 0.1253824615E+03 ( 0.26121E+01/electron) + exc-corr energy : -0.5113593066E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8216934548E+02 ( -0.39128E+01/ion) + + kinetic (planewave) : 0.1453045056E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3430771637E+03 ( -0.71474E+01/electron) + V_nl (planewave) : -0.1603482746E+01 ( -0.33406E-01/electron) + V_Coul (planewave) : 0.2507649231E+03 ( 0.52243E+01/electron) + V_xc. (planewave) : -0.6609363296E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101200239E+01 + + orbital energies: + 0.2190415E+00 ( 5.960eV) + 0.1963544E+00 ( 5.343eV) + 0.1829247E+00 ( 4.978eV) + 0.1602606E+00 ( 4.361eV) + 0.1530625E+00 ( 4.165eV) + 0.1519046E+00 ( 4.134eV) + 0.1443649E+00 ( 3.928eV) + 0.1270720E+00 ( 3.458eV) + 0.1249413E+00 ( 3.400eV) + 0.1205110E+00 ( 3.279eV) + 0.8381469E-01 ( 2.281eV) + 0.7595378E-01 ( 2.067eV) + 0.7050740E-01 ( 1.919eV) + 0.6019010E-01 ( 1.638eV) + 0.4564908E-01 ( 1.242eV) + 0.4193297E-01 ( 1.141eV) + 0.3163375E-01 ( 0.861eV) + 0.2563666E-01 ( 0.698eV) + 0.1961727E-01 ( 0.534eV) + 0.1174619E-01 ( 0.320eV) + -0.2515593E-01 ( -0.685eV) + -0.3022144E-01 ( -0.822eV) + -0.5469399E-01 ( -1.488eV) + -0.6936493E-01 ( -1.888eV) + -0.7094539E-01 ( -1.931eV) + -0.7420386E-01 ( -2.019eV) + -0.8721245E-01 ( -2.373eV) + -0.1068804E+00 ( -2.908eV) + -0.1270906E+00 ( -3.458eV) + -0.1397536E+00 ( -3.803eV) + -0.1787809E+00 ( -4.865eV) + -0.1806307E+00 ( -4.915eV) + -0.1866760E+00 ( -5.080eV) + -0.1928082E+00 ( -5.247eV) + -0.3174347E+00 ( -8.638eV) + -0.3180137E+00 ( -8.654eV) + -0.4520968E+00 ( -12.302eV) + -0.4523091E+00 ( -12.308eV) + -0.4674492E+00 ( -12.720eV) + -0.4797011E+00 ( -13.053eV) + -0.5844501E+00 ( -15.904eV) + -0.5926439E+00 ( -16.127eV) + -0.5954838E+00 ( -16.204eV) + -0.5974102E+00 ( -16.256eV) + -0.6951436E+00 ( -18.916eV) + -0.6976914E+00 ( -18.985eV) + -0.8122818E+00 ( -22.103eV) + -0.8130167E+00 ( -22.123eV) + + Total PSPW energy : -0.2072989554E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597223E+01 + main loop : 0.874053E+02 + epilogue : 0.611780E-01 + total : 0.934387E+02 + cputime/step: 0.414243E+00 ( 211 evalulations, 90 linesearches) + + +Time spent doing total step + FFTs : 0.699965E+00 0.331737E-02 + dot products : 0.219056E+02 0.103818E+00 + geodesic : 0.143473E+02 0.679966E-01 + ffm_dgemm : 0.318557E+01 0.150975E-01 + fmf_dgemm : 0.107326E+02 0.508654E-01 + m_diagonalize : 0.106583E+00 0.505133E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.148862E+01 0.705509E-02 + local pseudopotentials : 0.112295E-02 0.532205E-05 + non-local pseudopotentials : 0.263832E+02 0.125039E+00 + hartree potentials : 0.504913E-01 0.239295E-03 + ion-ion interaction : 0.258287E+01 0.122411E-01 + structure factors : 0.512206E+00 0.242752E-02 + phase factors : 0.860691E-04 0.407910E-06 + masking and packing : 0.184568E+01 0.874728E-02 + queue fft : 0.295762E+02 0.140172E+00 + queue fft (serial) : 0.210230E+02 0.996349E-01 + queue fft (message passing): 0.729381E+01 0.345678E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992340289625 47.99999999999999 7.6597103749520556E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.153 0.000 > + a3=< 1.466 4.316 16.063 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.153 c= 16.697 + alpha= 75.021 beta= 86.723 gamma= 96.670 + omega= 1479.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99153139 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073050079E+03 -0.16004E-04 0.73645E-03 + 20 -0.2073050562E+03 -0.16210E-05 0.50473E-05 + 30 -0.2073050630E+03 -0.26679E-06 0.10349E-05 + 40 -0.2073050646E+03 -0.13289E-06 0.19634E-06 + 50 -0.2073050658E+03 -0.84864E-07 0.23706E-06 + 60 -0.2073050663E+03 -0.21427E-07 0.92646E-07 + 70 -0.2073050663E+03 -0.31739E-08 0.13407E-07 + 80 -0.2073050664E+03 -0.97907E-09 0.22996E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073050664E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1479146448E+02 ( -0.30816E+00/electron) + hartree energy : 0.1257436150E+03 ( 0.26197E+01/electron) + exc-corr energy : -0.5112763505E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8172572959E+02 ( -0.38917E+01/ion) + + kinetic (planewave) : 0.1452964582E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3438798066E+03 ( -0.71642E+01/electron) + V_nl (planewave) : -0.1611968319E+01 ( -0.33583E-01/electron) + V_Coul (planewave) : 0.2514872300E+03 ( 0.52393E+01/electron) + V_xc. (planewave) : -0.6608337778E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101801962E+01 + + orbital energies: + 0.2179520E+00 ( 5.931eV) + 0.1947881E+00 ( 5.300eV) + 0.1814820E+00 ( 4.938eV) + 0.1590398E+00 ( 4.328eV) + 0.1517612E+00 ( 4.130eV) + 0.1506025E+00 ( 4.098eV) + 0.1433983E+00 ( 3.902eV) + 0.1257109E+00 ( 3.421eV) + 0.1241008E+00 ( 3.377eV) + 0.1194388E+00 ( 3.250eV) + 0.8305103E-01 ( 2.260eV) + 0.7525600E-01 ( 2.048eV) + 0.6953007E-01 ( 1.892eV) + 0.5843189E-01 ( 1.590eV) + 0.4476655E-01 ( 1.218eV) + 0.4051559E-01 ( 1.102eV) + 0.3039733E-01 ( 0.827eV) + 0.2412391E-01 ( 0.656eV) + 0.1889166E-01 ( 0.514eV) + 0.1119596E-01 ( 0.305eV) + -0.2557346E-01 ( -0.696eV) + -0.3052191E-01 ( -0.831eV) + -0.5532745E-01 ( -1.506eV) + -0.6973171E-01 ( -1.898eV) + -0.7119253E-01 ( -1.937eV) + -0.7499573E-01 ( -2.041eV) + -0.8768871E-01 ( -2.386eV) + -0.1074117E+00 ( -2.923eV) + -0.1278933E+00 ( -3.480eV) + -0.1401176E+00 ( -3.813eV) + -0.1794436E+00 ( -4.883eV) + -0.1816249E+00 ( -4.942eV) + -0.1876270E+00 ( -5.106eV) + -0.1937827E+00 ( -5.273eV) + -0.3184821E+00 ( -8.666eV) + -0.3190355E+00 ( -8.681eV) + -0.4535075E+00 ( -12.341eV) + -0.4537434E+00 ( -12.347eV) + -0.4688183E+00 ( -12.757eV) + -0.4809988E+00 ( -13.089eV) + -0.5851782E+00 ( -15.924eV) + -0.5933273E+00 ( -16.145eV) + -0.5959544E+00 ( -16.217eV) + -0.5977324E+00 ( -16.265eV) + -0.6954820E+00 ( -18.925eV) + -0.6979620E+00 ( -18.993eV) + -0.8131315E+00 ( -22.127eV) + -0.8138808E+00 ( -22.147eV) + + Total PSPW energy : -0.2073050664E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597075E+01 + main loop : 0.707356E+02 + epilogue : 0.654130E-01 + total : 0.767717E+02 + cputime/step: 0.418554E+00 ( 169 evalulations, 75 linesearches) + + +Time spent doing total step + FFTs : 0.562962E+00 0.333114E-02 + dot products : 0.178461E+02 0.105598E+00 + geodesic : 0.114824E+02 0.679430E-01 + ffm_dgemm : 0.265429E+01 0.157059E-01 + fmf_dgemm : 0.896298E+01 0.530354E-01 + m_diagonalize : 0.891483E-01 0.527505E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119317E+01 0.706019E-02 + local pseudopotentials : 0.109410E-02 0.647398E-05 + non-local pseudopotentials : 0.216415E+02 0.128056E+00 + hartree potentials : 0.403535E-01 0.238778E-03 + ion-ion interaction : 0.229645E+01 0.135885E-01 + structure factors : 0.436140E+00 0.258071E-02 + phase factors : 0.810623E-04 0.479659E-06 + masking and packing : 0.149823E+01 0.886527E-02 + queue fft : 0.237622E+02 0.140605E+00 + queue fft (serial) : 0.168437E+02 0.996668E-01 + queue fft (message passing): 0.585139E+01 0.346236E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:21 2011 <<< +warning: line search wanted E= -207.317245 found E= -207.288395 Giving up search, set alpha= 0.01 + + -------- + Step 33 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82817693 9.23957055 4.66440957 + 2 Si 14.0000 5.35079887 10.65981033 11.36834596 + 3 Si 14.0000 1.83199126 14.62462393 4.66681448 + 4 Si 14.0000 5.34698455 5.27475695 11.36594105 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32803310 17.53941045 16.03179356 + 7 Mg 12.0000 2.85094271 2.35997043 0.00096197 + 8 O 8.0000 1.30904833 13.86717167 1.88545205 + 9 O 8.0000 5.86992747 6.03220921 14.14730348 + 10 O 8.0000 4.14123090 10.81487692 1.80528827 + 11 O 8.0000 3.03774491 9.08450396 14.22746726 + 12 O 8.0000 1.30277495 8.48438565 1.88545205 + 13 O 8.0000 5.87620086 11.41499523 14.14730348 + 14 O 8.0000 0.62725159 16.52660230 5.58100220 + 15 O 8.0000 6.55172421 3.37277858 10.45175333 + 16 O 8.0000 3.48241971 15.91111275 5.60184478 + 17 O 8.0000 3.69655610 3.98826813 10.43091075 + 18 O 8.0000 1.89948054 12.19777969 5.58581203 + 19 O 8.0000 5.27949526 7.70160119 10.44694350 + 20 H 1.0000 4.40011984 11.22465019 3.25464937 + 21 H 1.0000 2.77885597 8.67473069 12.77810616 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.476 4.409 16.033 > + a= 5.742 b= 16.157 c= 16.693 + alpha= 74.685 beta= 86.724 gamma= 96.669 + omega= 1477.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980582601606 48.00000000000000 1.9417398393528629E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.476 4.409 16.033 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.693 + alpha= 74.685 beta= 86.724 gamma= 96.669 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99354347 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073055225E+03 -0.83665E-05 0.38727E-03 + 20 -0.2073055471E+03 -0.78054E-06 0.22056E-05 + 30 -0.2073055506E+03 -0.15781E-06 0.47209E-06 + 40 -0.2073055517E+03 -0.97426E-07 0.15035E-06 + 50 -0.2073055525E+03 -0.51841E-07 0.16646E-06 + 60 -0.2073055527E+03 -0.12607E-07 0.45504E-07 + 70 -0.2073055528E+03 -0.20055E-08 0.70731E-08 + 80 -0.2073055528E+03 -0.91299E-09 0.70041E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073055528E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1472595842E+02 ( -0.30679E+00/electron) + hartree energy : 0.1254786108E+03 ( 0.26141E+01/electron) + exc-corr energy : -0.5113497039E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8205855257E+02 ( -0.39076E+01/ion) + + kinetic (planewave) : 0.1453166763E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3432934492E+03 ( -0.71519E+01/electron) + V_nl (planewave) : -0.1613867770E+01 ( -0.33622E-01/electron) + V_Coul (planewave) : 0.2509572217E+03 ( 0.52283E+01/electron) + V_xc. (planewave) : -0.6609253942E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101337017E+01 + + orbital energies: + 0.2187012E+00 ( 5.951eV) + 0.1958414E+00 ( 5.329eV) + 0.1824478E+00 ( 4.965eV) + 0.1598357E+00 ( 4.349eV) + 0.1525336E+00 ( 4.151eV) + 0.1512674E+00 ( 4.116eV) + 0.1440811E+00 ( 3.921eV) + 0.1267218E+00 ( 3.448eV) + 0.1249577E+00 ( 3.400eV) + 0.1204736E+00 ( 3.278eV) + 0.8363273E-01 ( 2.276eV) + 0.7577791E-01 ( 2.062eV) + 0.7031241E-01 ( 1.913eV) + 0.5958859E-01 ( 1.622eV) + 0.4539812E-01 ( 1.235eV) + 0.4156210E-01 ( 1.131eV) + 0.3126519E-01 ( 0.851eV) + 0.2516652E-01 ( 0.685eV) + 0.1945860E-01 ( 0.529eV) + 0.1156252E-01 ( 0.315eV) + -0.2523912E-01 ( -0.687eV) + -0.3030569E-01 ( -0.825eV) + -0.5475925E-01 ( -1.490eV) + -0.6955438E-01 ( -1.893eV) + -0.7115650E-01 ( -1.936eV) + -0.7431750E-01 ( -2.022eV) + -0.8726035E-01 ( -2.374eV) + -0.1069596E+00 ( -2.911eV) + -0.1273993E+00 ( -3.467eV) + -0.1398378E+00 ( -3.805eV) + -0.1789621E+00 ( -4.870eV) + -0.1809454E+00 ( -4.924eV) + -0.1868774E+00 ( -5.085eV) + -0.1930249E+00 ( -5.253eV) + -0.3174729E+00 ( -8.639eV) + -0.3179955E+00 ( -8.653eV) + -0.4522591E+00 ( -12.307eV) + -0.4524724E+00 ( -12.312eV) + -0.4678438E+00 ( -12.731eV) + -0.4800722E+00 ( -13.064eV) + -0.5846694E+00 ( -15.910eV) + -0.5928308E+00 ( -16.132eV) + -0.5955256E+00 ( -16.205eV) + -0.5974346E+00 ( -16.257eV) + -0.6952454E+00 ( -18.919eV) + -0.6977768E+00 ( -18.988eV) + -0.8123138E+00 ( -22.104eV) + -0.8130534E+00 ( -22.124eV) + + Total PSPW energy : -0.2073055528E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52609 -0.01606 0.01269 ) + ( 0.04644 -0.01289 -0.07972 ) + ( 0.02628 -0.08792 0.03628 ) + =================================================== + |S| = 0.54369E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.487E+08 atm + + + dE/da = -0.52792 + dE/db = -0.01289 + dE/dc = 0.01491 + dE/dalpha = 1.42661 + dE/dbeta = -0.15686 + dE/dgamma = 0.12879 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597072E+01 + main loop : 0.753371E+02 + epilogue : 0.620480E-01 + total : 0.813699E+02 + cputime/step: 0.459372E+00 ( 164 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.620610E+00 0.378421E-02 + dot products : 0.175390E+02 0.106945E+00 + geodesic : 0.103574E+02 0.631547E-01 + ffm_dgemm : 0.256742E+01 0.156550E-01 + fmf_dgemm : 0.820032E+01 0.500020E-01 + m_diagonalize : 0.873618E-01 0.532694E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115793E+01 0.706057E-02 + local pseudopotentials : 0.787687E-02 0.480297E-04 + non-local pseudopotentials : 0.210757E+02 0.128510E+00 + hartree potentials : 0.382500E-01 0.233232E-03 + ion-ion interaction : 0.319679E+01 0.194926E-01 + structure factors : 0.453960E+00 0.276805E-02 + phase factors : 0.820160E-04 0.500098E-06 + masking and packing : 0.146806E+01 0.895161E-02 + queue fft : 0.229386E+02 0.139870E+00 + queue fft (serial) : 0.163266E+02 0.995523E-01 + queue fft (message passing): 0.563206E+01 0.343418E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:42 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -207.30555280 2.9D-04 1.42661 0.18476 0.00032 0.00195 7826.7 + ok + + Restricting large step in mode 66 eval= 3.1D+00 step=-4.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.15 + Restricting overall step due to uphill motion. alpha= 0.07 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99905523979824 47.99999999999999 9.4476020176159636E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.165 0.000 > + a3=< 1.515 4.758 15.923 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.389 -0.120 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.742 b= 16.165 c= 16.687 + alpha= 73.435 beta= 86.728 gamma= 96.667 + omega= 1468.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00110921 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072881384E+03 -0.10999E-03 0.54142E-02 + 20 -0.2072884649E+03 -0.10756E-04 0.29682E-04 + 30 -0.2072885100E+03 -0.17228E-05 0.63319E-05 + 40 -0.2072885211E+03 -0.10016E-05 0.14266E-05 + 50 -0.2072885306E+03 -0.67817E-06 0.23008E-05 + 60 -0.2072885339E+03 -0.15443E-06 0.71995E-06 + 70 -0.2072885346E+03 -0.28029E-07 0.10766E-06 + 80 -0.2072885347E+03 -0.72548E-08 0.63373E-08 + 90 -0.2072885348E+03 -0.32154E-08 0.33345E-08 + 100 -0.2072885348E+03 -0.72644E-09 0.14028E-08 + 110 -0.2072885348E+03 -0.66233E-09 0.68228E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072885348E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1449966302E+02 ( -0.30208E+00/electron) + hartree energy : 0.1244776463E+03 ( 0.25933E+01/electron) + exc-corr energy : -0.5115690234E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8327379718E+02 ( -0.39654E+01/ion) + + kinetic (planewave) : 0.1453364660E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3410829176E+03 ( -0.71059E+01/electron) + V_nl (planewave) : -0.1589029907E+01 ( -0.33105E-01/electron) + V_Coul (planewave) : 0.2489552925E+03 ( 0.51866E+01/electron) + V_xc. (planewave) : -0.6611947402E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099766173E+01 + + orbital energies: + 0.2222612E+00 ( 6.048eV) + 0.1995794E+00 ( 5.431eV) + 0.1862799E+00 ( 5.069eV) + 0.1634310E+00 ( 4.447eV) + 0.1567167E+00 ( 4.265eV) + 0.1554466E+00 ( 4.230eV) + 0.1475193E+00 ( 4.014eV) + 0.1306653E+00 ( 3.556eV) + 0.1271018E+00 ( 3.459eV) + 0.1230230E+00 ( 3.348eV) + 0.8593183E-01 ( 2.338eV) + 0.7695125E-01 ( 2.094eV) + 0.7282515E-01 ( 1.982eV) + 0.6388336E-01 ( 1.738eV) + 0.4774260E-01 ( 1.299eV) + 0.4465964E-01 ( 1.215eV) + 0.3381753E-01 ( 0.920eV) + 0.2940663E-01 ( 0.800eV) + 0.2148344E-01 ( 0.585eV) + 0.1282872E-01 ( 0.349eV) + -0.2507658E-01 ( -0.682eV) + -0.3026710E-01 ( -0.824eV) + -0.5310877E-01 ( -1.445eV) + -0.6880834E-01 ( -1.872eV) + -0.6979648E-01 ( -1.899eV) + -0.7324124E-01 ( -1.993eV) + -0.8617705E-01 ( -2.345eV) + -0.1060690E+00 ( -2.886eV) + -0.1253081E+00 ( -3.410eV) + -0.1387624E+00 ( -3.776eV) + -0.1771654E+00 ( -4.821eV) + -0.1787002E+00 ( -4.863eV) + -0.1843346E+00 ( -5.016eV) + -0.1898755E+00 ( -5.167eV) + -0.3144270E+00 ( -8.556eV) + -0.3150023E+00 ( -8.572eV) + -0.4479864E+00 ( -12.190eV) + -0.4481998E+00 ( -12.196eV) + -0.4641485E+00 ( -12.630eV) + -0.4765774E+00 ( -12.968eV) + -0.5825962E+00 ( -15.853eV) + -0.5906800E+00 ( -16.073eV) + -0.5948399E+00 ( -16.187eV) + -0.5974312E+00 ( -16.257eV) + -0.6950504E+00 ( -18.913eV) + -0.6977569E+00 ( -18.987eV) + -0.8096431E+00 ( -22.032eV) + -0.8103559E+00 ( -22.051eV) + + Total PSPW energy : -0.2072885348E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596494E+01 + main loop : 0.951016E+02 + epilogue : 0.609629E-01 + total : 0.101127E+03 + cputime/step: 0.408161E+00 ( 233 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.774024E+00 0.332199E-02 + dot products : 0.238775E+02 0.102479E+00 + geodesic : 0.155513E+02 0.667437E-01 + ffm_dgemm : 0.349870E+01 0.150159E-01 + fmf_dgemm : 0.113845E+02 0.488605E-01 + m_diagonalize : 0.118623E+00 0.509113E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.164273E+01 0.705035E-02 + local pseudopotentials : 0.110412E-02 0.473870E-05 + non-local pseudopotentials : 0.280813E+02 0.120520E+00 + hartree potentials : 0.540702E-01 0.232061E-03 + ion-ion interaction : 0.315490E+01 0.135403E-01 + structure factors : 0.587975E+00 0.252350E-02 + phase factors : 0.810623E-04 0.347907E-06 + masking and packing : 0.202105E+01 0.867405E-02 + queue fft : 0.325832E+02 0.139842E+00 + queue fft (serial) : 0.232250E+02 0.996782E-01 + queue fft (message passing): 0.798132E+01 0.342546E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:23 2011 <<< + Line search: + step= 0.07 grad=-4.3D-01 hess= 9.2D+00 energy= -207.288535 mode=bracket + new step= 0.02 predicted energy= -207.310660 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979283997700 48.00000000000001 2.0716002300247283E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.160 0.000 > + a3=< 1.489 4.523 15.998 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.160 c= 16.691 + alpha= 74.279 beta= 86.725 gamma= 96.668 + omega= 1474.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99594780 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072918379E+03 -0.51115E-04 0.26156E-02 + 20 -0.2072919875E+03 -0.49920E-05 0.12240E-04 + 30 -0.2072920099E+03 -0.99267E-06 0.30593E-05 + 40 -0.2072920177E+03 -0.81295E-06 0.12511E-05 + 50 -0.2072920245E+03 -0.39494E-06 0.17301E-05 + 60 -0.2072920262E+03 -0.67359E-07 0.28579E-06 + 70 -0.2072920265E+03 -0.12097E-07 0.38392E-07 + 80 -0.2072920265E+03 -0.23112E-08 0.22440E-08 + 90 -0.2072920265E+03 -0.99014E-09 0.76168E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072920265E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1465562601E+02 ( -0.30533E+00/electron) + hartree energy : 0.1251409211E+03 ( 0.26071E+01/electron) + exc-corr energy : -0.5113994640E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8245399776E+02 ( -0.39264E+01/ion) + + kinetic (planewave) : 0.1452944740E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3425447950E+03 ( -0.71363E+01/electron) + V_nl (planewave) : -0.1588682428E+01 ( -0.33098E-01/electron) + V_Coul (planewave) : 0.2502818423E+03 ( 0.52142E+01/electron) + V_xc. (planewave) : -0.6609846478E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100868434E+01 + + orbital energies: + 0.2199878E+00 ( 5.986eV) + 0.1972428E+00 ( 5.367eV) + 0.1837974E+00 ( 5.001eV) + 0.1610796E+00 ( 4.383eV) + 0.1542884E+00 ( 4.198eV) + 0.1528084E+00 ( 4.158eV) + 0.1449033E+00 ( 3.943eV) + 0.1278444E+00 ( 3.479eV) + 0.1255459E+00 ( 3.416eV) + 0.1211067E+00 ( 3.296eV) + 0.8429938E-01 ( 2.294eV) + 0.7618643E-01 ( 2.073eV) + 0.7111563E-01 ( 1.935eV) + 0.6118348E-01 ( 1.665eV) + 0.4623286E-01 ( 1.258eV) + 0.4255155E-01 ( 1.158eV) + 0.3216324E-01 ( 0.875eV) + 0.2666884E-01 ( 0.726eV) + 0.2000217E-01 ( 0.544eV) + 0.1193955E-01 ( 0.325eV) + -0.2541004E-01 ( -0.691eV) + -0.3028795E-01 ( -0.824eV) + -0.5436013E-01 ( -1.479eV) + -0.6930485E-01 ( -1.886eV) + -0.7085360E-01 ( -1.928eV) + -0.7361255E-01 ( -2.003eV) + -0.8706508E-01 ( -2.369eV) + -0.1066842E+00 ( -2.903eV) + -0.1266084E+00 ( -3.445eV) + -0.1393830E+00 ( -3.793eV) + -0.1783622E+00 ( -4.854eV) + -0.1800899E+00 ( -4.901eV) + -0.1861324E+00 ( -5.065eV) + -0.1921877E+00 ( -5.230eV) + -0.3167487E+00 ( -8.619eV) + -0.3172593E+00 ( -8.633eV) + -0.4510761E+00 ( -12.275eV) + -0.4512990E+00 ( -12.281eV) + -0.4667466E+00 ( -12.701eV) + -0.4790379E+00 ( -13.035eV) + -0.5840577E+00 ( -15.893eV) + -0.5922399E+00 ( -16.116eV) + -0.5954024E+00 ( -16.202eV) + -0.5974758E+00 ( -16.258eV) + -0.6952284E+00 ( -18.918eV) + -0.6978047E+00 ( -18.988eV) + -0.8116565E+00 ( -22.086eV) + -0.8123857E+00 ( -22.106eV) + + Total PSPW energy : -0.2072920265E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596969E+01 + main loop : 0.836629E+02 + epilogue : 0.617111E-01 + total : 0.896943E+02 + cputime/step: 0.412133E+00 ( 203 evalulations, 88 linesearches) + + +Time spent doing total step + FFTs : 0.673129E+00 0.331591E-02 + dot products : 0.209322E+02 0.103114E+00 + geodesic : 0.137249E+02 0.676103E-01 + ffm_dgemm : 0.306986E+01 0.151224E-01 + fmf_dgemm : 0.103686E+02 0.510767E-01 + m_diagonalize : 0.103585E+00 0.510270E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.143299E+01 0.705906E-02 + local pseudopotentials : 0.111198E-02 0.547775E-05 + non-local pseudopotentials : 0.252085E+02 0.124180E+00 + hartree potentials : 0.472462E-01 0.232740E-03 + ion-ion interaction : 0.258145E+01 0.127165E-01 + structure factors : 0.493718E+00 0.243211E-02 + phase factors : 0.858307E-04 0.422811E-06 + masking and packing : 0.178142E+01 0.877545E-02 + queue fft : 0.284943E+02 0.140366E+00 + queue fft (serial) : 0.202565E+02 0.997857E-01 + queue fft (message passing): 0.698344E+01 0.344012E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996188816950 48.00000000000000 3.8111830498621657E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.479 4.438 16.024 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.693 + alpha= 74.583 beta= 86.725 gamma= 96.669 + omega= 1476.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99413988 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072986444E+03 -0.72958E-05 0.35417E-03 + 20 -0.2072986650E+03 -0.61909E-06 0.18788E-05 + 30 -0.2072986674E+03 -0.79456E-07 0.39057E-06 + 40 -0.2072986678E+03 -0.16968E-07 0.36026E-07 + 50 -0.2072986679E+03 -0.14125E-07 0.22942E-07 + 60 -0.2072986680E+03 -0.46992E-08 0.20421E-07 + 70 -0.2072986680E+03 -0.10455E-08 0.60720E-08 + 80 -0.2072986680E+03 -0.88545E-09 0.15299E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072986680E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470742981E+02 ( -0.30640E+00/electron) + hartree energy : 0.1253913101E+03 ( 0.26123E+01/electron) + exc-corr energy : -0.5113549695E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8215750938E+02 ( -0.39123E+01/ion) + + kinetic (planewave) : 0.1453022623E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3430965694E+03 ( -0.71478E+01/electron) + V_nl (planewave) : -0.1602664660E+01 ( -0.33389E-01/electron) + V_Coul (planewave) : 0.2507826202E+03 ( 0.52246E+01/electron) + V_xc. (planewave) : -0.6609307823E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101219551E+01 + + orbital energies: + 0.2190131E+00 ( 5.960eV) + 0.1963180E+00 ( 5.342eV) + 0.1828947E+00 ( 4.977eV) + 0.1602354E+00 ( 4.360eV) + 0.1530463E+00 ( 4.165eV) + 0.1518868E+00 ( 4.133eV) + 0.1443267E+00 ( 3.927eV) + 0.1270310E+00 ( 3.457eV) + 0.1249031E+00 ( 3.399eV) + 0.1204719E+00 ( 3.278eV) + 0.8378538E-01 ( 2.280eV) + 0.7593015E-01 ( 2.066eV) + 0.7047227E-01 ( 1.918eV) + 0.6015418E-01 ( 1.637eV) + 0.4561995E-01 ( 1.241eV) + 0.4189405E-01 ( 1.140eV) + 0.3160571E-01 ( 0.860eV) + 0.2559848E-01 ( 0.697eV) + 0.1958738E-01 ( 0.533eV) + 0.1172211E-01 ( 0.319eV) + -0.2516505E-01 ( -0.685eV) + -0.3022925E-01 ( -0.823eV) + -0.5470869E-01 ( -1.489eV) + -0.6937377E-01 ( -1.888eV) + -0.7095226E-01 ( -1.931eV) + -0.7422715E-01 ( -2.020eV) + -0.8722907E-01 ( -2.374eV) + -0.1068889E+00 ( -2.909eV) + -0.1271076E+00 ( -3.459eV) + -0.1397598E+00 ( -3.803eV) + -0.1788038E+00 ( -4.866eV) + -0.1806590E+00 ( -4.916eV) + -0.1867156E+00 ( -5.081eV) + -0.1928471E+00 ( -5.248eV) + -0.3174733E+00 ( -8.639eV) + -0.3180526E+00 ( -8.655eV) + -0.4521477E+00 ( -12.304eV) + -0.4523600E+00 ( -12.309eV) + -0.4674812E+00 ( -12.721eV) + -0.4797293E+00 ( -13.054eV) + -0.5844670E+00 ( -15.904eV) + -0.5926668E+00 ( -16.127eV) + -0.5955150E+00 ( -16.205eV) + -0.5974308E+00 ( -16.257eV) + -0.6951515E+00 ( -18.916eV) + -0.6976980E+00 ( -18.985eV) + -0.8123183E+00 ( -22.104eV) + -0.8130532E+00 ( -22.124eV) + + Total PSPW energy : -0.2072986680E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596570E+01 + main loop : 0.703054E+02 + epilogue : 0.604918E-01 + total : 0.763316E+02 + cputime/step: 0.420990E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.546943E+00 0.327511E-02 + dot products : 0.173074E+02 0.103637E+00 + geodesic : 0.111065E+02 0.665062E-01 + ffm_dgemm : 0.301145E+01 0.180327E-01 + fmf_dgemm : 0.802097E+01 0.480298E-01 + m_diagonalize : 0.851440E-01 0.509845E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117828E+01 0.705555E-02 + local pseudopotentials : 0.109601E-02 0.656294E-05 + non-local pseudopotentials : 0.199834E+02 0.119661E+00 + hartree potentials : 0.355339E-01 0.212778E-03 + ion-ion interaction : 0.229462E+01 0.137402E-01 + structure factors : 0.421789E+00 0.252568E-02 + phase factors : 0.808239E-04 0.483975E-06 + masking and packing : 0.183904E+01 0.110122E-01 + queue fft : 0.258232E+02 0.154630E+00 + queue fft (serial) : 0.175515E+02 0.105099E+00 + queue fft (message passing): 0.722910E+01 0.432880E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998318186526 48.00000000000000 1.6818134739082780E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.473 4.381 16.041 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.694 + alpha= 74.786 beta= 86.724 gamma= 96.669 + omega= 1478.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99295020 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073061155E+03 -0.41407E-05 0.16117E-03 + 20 -0.2073061291E+03 -0.50887E-06 0.19241E-05 + 30 -0.2073061312E+03 -0.74174E-07 0.33777E-06 + 40 -0.2073061316E+03 -0.28696E-07 0.39602E-07 + 50 -0.2073061319E+03 -0.19771E-07 0.50797E-07 + 60 -0.2073061320E+03 -0.64622E-08 0.28323E-07 + 70 -0.2073061320E+03 -0.94076E-09 0.39969E-08 + 80 -0.2073061320E+03 -0.78106E-09 0.54544E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073061320E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1474514867E+02 ( -0.30719E+00/electron) + hartree energy : 0.1255585748E+03 ( 0.26158E+01/electron) + exc-corr energy : -0.5113306994E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8195953211E+02 ( -0.39028E+01/ion) + + kinetic (planewave) : 0.1453134768E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434705085E+03 ( -0.71556E+01/electron) + V_nl (planewave) : -0.1615073019E+01 ( -0.33647E-01/electron) + V_Coul (planewave) : 0.2511171495E+03 ( 0.52316E+01/electron) + V_xc. (planewave) : -0.6609019348E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101471309E+01 + + orbital energies: + 0.2184676E+00 ( 5.945eV) + 0.1954531E+00 ( 5.319eV) + 0.1820776E+00 ( 4.955eV) + 0.1595502E+00 ( 4.342eV) + 0.1523222E+00 ( 4.145eV) + 0.1511551E+00 ( 4.113eV) + 0.1438519E+00 ( 3.914eV) + 0.1264124E+00 ( 3.440eV) + 0.1245773E+00 ( 3.390eV) + 0.1200785E+00 ( 3.268eV) + 0.8349187E-01 ( 2.272eV) + 0.7564562E-01 ( 2.058eV) + 0.7004974E-01 ( 1.906eV) + 0.5918577E-01 ( 1.611eV) + 0.4524005E-01 ( 1.231eV) + 0.4122338E-01 ( 1.122eV) + 0.3096582E-01 ( 0.843eV) + 0.2486431E-01 ( 0.677eV) + 0.1927160E-01 ( 0.524eV) + 0.1147938E-01 ( 0.312eV) + -0.2524300E-01 ( -0.687eV) + -0.3029332E-01 ( -0.824eV) + -0.5494415E-01 ( -1.495eV) + -0.6951310E-01 ( -1.892eV) + -0.7109886E-01 ( -1.935eV) + -0.7454981E-01 ( -2.029eV) + -0.8744491E-01 ( -2.380eV) + -0.1071303E+00 ( -2.915eV) + -0.1275541E+00 ( -3.471eV) + -0.1399174E+00 ( -3.807eV) + -0.1790646E+00 ( -4.873eV) + -0.1811546E+00 ( -4.930eV) + -0.1870550E+00 ( -5.090eV) + -0.1932534E+00 ( -5.259eV) + -0.3176760E+00 ( -8.644eV) + -0.3182208E+00 ( -8.659eV) + -0.4525813E+00 ( -12.315eV) + -0.4527985E+00 ( -12.321eV) + -0.4681819E+00 ( -12.740eV) + -0.4803947E+00 ( -13.072eV) + -0.5848316E+00 ( -15.914eV) + -0.5929959E+00 ( -16.136eV) + -0.5956559E+00 ( -16.209eV) + -0.5975172E+00 ( -16.259eV) + -0.6953089E+00 ( -18.920eV) + -0.6978205E+00 ( -18.989eV) + -0.8124968E+00 ( -22.109eV) + -0.8132412E+00 ( -22.130eV) + + Total PSPW energy : -0.2073061320E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599775E+01 + main loop : 0.685619E+02 + epilogue : 0.638931E-01 + total : 0.746236E+02 + cputime/step: 0.420625E+00 ( 163 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.538227E+00 0.330201E-02 + dot products : 0.168015E+02 0.103077E+00 + geodesic : 0.107966E+02 0.662368E-01 + ffm_dgemm : 0.280784E+01 0.172260E-01 + fmf_dgemm : 0.819018E+01 0.502465E-01 + m_diagonalize : 0.836160E-01 0.512982E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114986E+01 0.705437E-02 + local pseudopotentials : 0.112104E-02 0.687757E-05 + non-local pseudopotentials : 0.200567E+02 0.123047E+00 + hartree potentials : 0.353947E-01 0.217145E-03 + ion-ion interaction : 0.229481E+01 0.140786E-01 + structure factors : 0.424103E+00 0.260186E-02 + phase factors : 0.760555E-04 0.466598E-06 + masking and packing : 0.165119E+01 0.101300E-01 + queue fft : 0.243547E+02 0.149416E+00 + queue fft (serial) : 0.168136E+02 0.103151E+00 + queue fft (message passing): 0.652432E+01 0.400265E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994125987176 48.00000000000000 5.8740128238810030E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.466 4.324 16.058 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.155 c= 16.695 + alpha= 74.989 beta= 86.724 gamma= 96.670 + omega= 1479.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99177311 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073036094E+03 -0.29784E-05 0.14837E-03 + 20 -0.2073036174E+03 -0.22611E-06 0.56548E-06 + 30 -0.2073036184E+03 -0.46122E-07 0.10664E-06 + 40 -0.2073036188E+03 -0.31034E-07 0.45662E-07 + 50 -0.2073036190E+03 -0.15975E-07 0.52498E-07 + 60 -0.2073036191E+03 -0.24285E-08 0.87662E-08 + 70 -0.2073036191E+03 -0.98751E-09 0.77024E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:25:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073036191E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1478330972E+02 ( -0.30799E+00/electron) + hartree energy : 0.1257149655E+03 ( 0.26191E+01/electron) + exc-corr energy : -0.5112847559E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8176130021E+02 ( -0.38934E+01/ion) + + kinetic (planewave) : 0.1452959654E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3438151348E+03 ( -0.71628E+01/electron) + V_nl (planewave) : -0.1609639343E+01 ( -0.33534E-01/electron) + V_Coul (planewave) : 0.2514299309E+03 ( 0.52381E+01/electron) + V_xc. (planewave) : -0.6608443187E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101746182E+01 + + orbital energies: + 0.2180164E+00 ( 5.933eV) + 0.1949612E+00 ( 5.305eV) + 0.1815584E+00 ( 4.940eV) + 0.1591042E+00 ( 4.329eV) + 0.1517780E+00 ( 4.130eV) + 0.1506284E+00 ( 4.099eV) + 0.1435127E+00 ( 3.905eV) + 0.1258379E+00 ( 3.424eV) + 0.1241898E+00 ( 3.379eV) + 0.1195134E+00 ( 3.252eV) + 0.8317333E-01 ( 2.263eV) + 0.7537826E-01 ( 2.051eV) + 0.6960202E-01 ( 1.894eV) + 0.5858030E-01 ( 1.594eV) + 0.4486578E-01 ( 1.221eV) + 0.4068522E-01 ( 1.107eV) + 0.3057153E-01 ( 0.832eV) + 0.2429250E-01 ( 0.661eV) + 0.1897638E-01 ( 0.516eV) + 0.1130766E-01 ( 0.308eV) + -0.2540922E-01 ( -0.691eV) + -0.3033945E-01 ( -0.826eV) + -0.5530377E-01 ( -1.505eV) + -0.6972928E-01 ( -1.897eV) + -0.7115468E-01 ( -1.936eV) + -0.7493866E-01 ( -2.039eV) + -0.8767575E-01 ( -2.386eV) + -0.1073631E+00 ( -2.922eV) + -0.1278631E+00 ( -3.479eV) + -0.1400636E+00 ( -3.811eV) + -0.1793881E+00 ( -4.881eV) + -0.1815148E+00 ( -4.939eV) + -0.1875269E+00 ( -5.103eV) + -0.1936890E+00 ( -5.271eV) + -0.3184047E+00 ( -8.664eV) + -0.3189552E+00 ( -8.679eV) + -0.4533873E+00 ( -12.337eV) + -0.4536227E+00 ( -12.344eV) + -0.4687155E+00 ( -12.754eV) + -0.4809064E+00 ( -13.086eV) + -0.5851525E+00 ( -15.923eV) + -0.5932929E+00 ( -16.144eV) + -0.5958715E+00 ( -16.215eV) + -0.5976655E+00 ( -16.263eV) + -0.6954553E+00 ( -18.924eV) + -0.6979381E+00 ( -18.992eV) + -0.8130570E+00 ( -22.125eV) + -0.8138040E+00 ( -22.145eV) + + Total PSPW energy : -0.2073036191E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596867E+01 + main loop : 0.629706E+02 + epilogue : 0.602229E-01 + total : 0.689995E+02 + cputime/step: 0.411573E+00 ( 153 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.505775E+00 0.330572E-02 + dot products : 0.158191E+02 0.103393E+00 + geodesic : 0.962972E+01 0.629394E-01 + ffm_dgemm : 0.256255E+01 0.167487E-01 + fmf_dgemm : 0.729533E+01 0.476819E-01 + m_diagonalize : 0.789914E-01 0.516284E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.107984E+01 0.705776E-02 + local pseudopotentials : 0.110102E-02 0.719619E-05 + non-local pseudopotentials : 0.183536E+02 0.119958E+00 + hartree potentials : 0.331538E-01 0.216691E-03 + ion-ion interaction : 0.200800E+01 0.131242E-01 + structure factors : 0.381192E+00 0.249145E-02 + phase factors : 0.760555E-04 0.497095E-06 + masking and packing : 0.153472E+01 0.100308E-01 + queue fft : 0.227332E+02 0.148583E+00 + queue fft (serial) : 0.157577E+02 0.102992E+00 + queue fft (message passing): 0.603681E+01 0.394563E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:25:33 2011 <<< +warning: line search wanted E= -207.310660 found E= -207.292027 Flipped sign to alpha=-0.01 + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82724055 9.23099299 4.66690947 + 2 Si 14.0000 5.34851289 10.63936385 11.37443887 + 3 Si 14.0000 1.83105438 14.61583060 4.66931568 + 4 Si 14.0000 5.34469906 5.25452623 11.37203267 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32482298 17.51050176 16.04038586 + 7 Mg 12.0000 2.85093046 2.35985508 0.00096248 + 8 O 8.0000 1.30866742 13.86330227 1.88646257 + 9 O 8.0000 5.86708602 6.00705456 14.15488578 + 10 O 8.0000 4.14085397 10.81124753 1.80625582 + 11 O 8.0000 3.03489947 9.05910930 14.23509252 + 12 O 8.0000 1.30239406 8.48072772 1.88646257 + 13 O 8.0000 5.87335938 11.38962911 14.15488578 + 14 O 8.0000 0.62613780 16.51613575 5.58399336 + 15 O 8.0000 6.54961564 3.35422108 10.45735498 + 16 O 8.0000 3.48128969 15.90061273 5.60484711 + 17 O 8.0000 3.69446375 3.96974410 10.43650123 + 18 O 8.0000 1.89836041 12.18746535 5.58880576 + 19 O 8.0000 5.27739302 7.68289148 10.45254258 + 20 H 1.0000 4.39945326 11.21845446 3.25639371 + 21 H 1.0000 2.77630018 8.65190237 12.78495463 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.473 4.381 16.041 > + a= 5.742 b= 16.156 c= 16.694 + alpha= 74.786 beta= 86.724 gamma= 96.669 + omega= 1478.1 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:25:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990399221610 48.00000000000000 9.6007783902507526E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.473 4.381 16.041 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.694 + alpha= 74.786 beta= 86.724 gamma= 96.669 + omega= 1478.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99295020 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:25:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073061224E+03 -0.29483E-05 0.14355E-03 + 20 -0.2073061304E+03 -0.22213E-06 0.56504E-06 + 30 -0.2073061314E+03 -0.44459E-07 0.10581E-06 + 40 -0.2073061317E+03 -0.28228E-07 0.42575E-07 + 50 -0.2073061319E+03 -0.15243E-07 0.47427E-07 + 60 -0.2073061320E+03 -0.26721E-08 0.92210E-08 + 70 -0.2073061320E+03 -0.53255E-09 0.16426E-08 + 80 -0.2073061320E+03 -0.42016E-09 0.41612E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073061320E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1474525877E+02 ( -0.30719E+00/electron) + hartree energy : 0.1255584617E+03 ( 0.26158E+01/electron) + exc-corr energy : -0.5113306169E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8195953211E+02 ( -0.39028E+01/ion) + + kinetic (planewave) : 0.1453134526E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434703763E+03 ( -0.71556E+01/electron) + V_nl (planewave) : -0.1615076231E+01 ( -0.33647E-01/electron) + V_Coul (planewave) : 0.2511169233E+03 ( 0.52316E+01/electron) + V_xc. (planewave) : -0.6609018222E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101472083E+01 + + orbital energies: + 0.2184677E+00 ( 5.945eV) + 0.1954493E+00 ( 5.318eV) + 0.1820752E+00 ( 4.955eV) + 0.1595499E+00 ( 4.342eV) + 0.1523252E+00 ( 4.145eV) + 0.1511574E+00 ( 4.113eV) + 0.1438487E+00 ( 3.914eV) + 0.1264090E+00 ( 3.440eV) + 0.1245799E+00 ( 3.390eV) + 0.1200810E+00 ( 3.268eV) + 0.8348898E-01 ( 2.272eV) + 0.7564263E-01 ( 2.058eV) + 0.7004683E-01 ( 1.906eV) + 0.5918220E-01 ( 1.610eV) + 0.4523800E-01 ( 1.231eV) + 0.4122024E-01 ( 1.122eV) + 0.3096291E-01 ( 0.843eV) + 0.2486097E-01 ( 0.677eV) + 0.1926836E-01 ( 0.524eV) + 0.1147622E-01 ( 0.312eV) + -0.2524522E-01 ( -0.687eV) + -0.3029561E-01 ( -0.824eV) + -0.5494661E-01 ( -1.495eV) + -0.6951457E-01 ( -1.892eV) + -0.7110058E-01 ( -1.935eV) + -0.7455121E-01 ( -2.029eV) + -0.8744459E-01 ( -2.380eV) + -0.1071303E+00 ( -2.915eV) + -0.1275537E+00 ( -3.471eV) + -0.1399163E+00 ( -3.807eV) + -0.1790652E+00 ( -4.873eV) + -0.1811555E+00 ( -4.930eV) + -0.1870568E+00 ( -5.090eV) + -0.1932556E+00 ( -5.259eV) + -0.3176727E+00 ( -8.644eV) + -0.3182174E+00 ( -8.659eV) + -0.4525781E+00 ( -12.315eV) + -0.4527952E+00 ( -12.321eV) + -0.4681851E+00 ( -12.740eV) + -0.4803979E+00 ( -13.072eV) + -0.5848347E+00 ( -15.914eV) + -0.5929991E+00 ( -16.136eV) + -0.5956596E+00 ( -16.209eV) + -0.5975208E+00 ( -16.259eV) + -0.6953120E+00 ( -18.921eV) + -0.6978235E+00 ( -18.989eV) + -0.8124938E+00 ( -22.109eV) + -0.8132382E+00 ( -22.130eV) + + Total PSPW energy : -0.2073061320E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52625 -0.01608 0.01298 ) + ( 0.04661 -0.01262 -0.08001 ) + ( 0.02713 -0.08815 0.03628 ) + =================================================== + |S| = 0.54399E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52811 + dE/db = -0.01262 + dE/dc = 0.01501 + dE/dalpha = 1.43025 + dE/dbeta = -0.16184 + dE/dgamma = 0.12904 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596254E+01 + main loop : 0.775014E+02 + epilogue : 0.604360E-01 + total : 0.835244E+02 + cputime/step: 0.466876E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.620077E+00 0.373540E-02 + dot products : 0.177668E+02 0.107029E+00 + geodesic : 0.107188E+02 0.645711E-01 + ffm_dgemm : 0.268494E+01 0.161744E-01 + fmf_dgemm : 0.828637E+01 0.499179E-01 + m_diagonalize : 0.838258E-01 0.504975E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117140E+01 0.705662E-02 + local pseudopotentials : 0.784874E-02 0.472816E-04 + non-local pseudopotentials : 0.216024E+02 0.130135E+00 + hartree potentials : 0.368865E-01 0.222208E-03 + ion-ion interaction : 0.319553E+01 0.192502E-01 + structure factors : 0.455272E+00 0.274260E-02 + phase factors : 0.879765E-04 0.529979E-06 + masking and packing : 0.161996E+01 0.975877E-02 + queue fft : 0.242230E+02 0.145922E+00 + queue fft (serial) : 0.169074E+02 0.101852E+00 + queue fft (message passing): 0.629710E+01 0.379343E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:56 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -207.30613202 -5.8D-04 1.43025 0.18524 0.00023 0.00177 8321.0 + ok ok + + Restricting large step in mode 66 eval= 2.2D+00 step=-6.7D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.15 + Restricting overall step due to uphill motion. alpha= 0.13 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99839330672378 48.00000000000000 1.6066932762228703E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.171 0.000 > + a3=< 1.543 5.007 15.839 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.389 -0.127 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.171 c= 16.683 + alpha= 72.536 beta= 86.730 gamma= 96.665 + omega= 1460.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3346 waves 3346 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3346 waves 3346 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00678934 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072909139E+03 -0.34777E-03 0.17615E-01 + 20 -0.2072919405E+03 -0.34373E-04 0.85351E-04 + 30 -0.2072920964E+03 -0.73337E-05 0.20476E-04 + 40 -0.2072921559E+03 -0.61613E-05 0.94513E-05 + 50 -0.2072922074E+03 -0.31126E-05 0.12930E-04 + 60 -0.2072922217E+03 -0.64357E-06 0.24755E-05 + 70 -0.2072922246E+03 -0.11193E-06 0.35277E-06 + 80 -0.2072922251E+03 -0.22927E-07 0.20079E-07 + 90 -0.2072922252E+03 -0.88796E-08 0.91737E-08 + 100 -0.2072922253E+03 -0.29915E-08 0.49441E-08 + 110 -0.2072922253E+03 -0.98511E-09 0.75781E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072922253E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1431962797E+02 ( -0.29833E+00/electron) + hartree energy : 0.1238019069E+03 ( 0.25792E+01/electron) + exc-corr energy : -0.5117923747E+02 ( -0.10662E+01/electron) + ion-ion energy : -0.8413893079E+02 ( -0.40066E+01/ion) + + kinetic (planewave) : 0.1454142172E+03 ( 0.30295E+01/electron) + V_local (planewave) : -0.3395895362E+03 ( -0.70748E+01/electron) + V_nl (planewave) : -0.1600644833E+01 ( -0.33347E-01/electron) + V_Coul (planewave) : 0.2476038138E+03 ( 0.51584E+01/electron) + V_xc. (planewave) : -0.6614747785E+02 ( -0.13781E+01/electron) + Virial Coefficient : -0.1098474745E+01 + + orbital energies: + 0.2245352E+00 ( 6.110eV) + 0.2021734E+00 ( 5.501eV) + 0.1890607E+00 ( 5.145eV) + 0.1658128E+00 ( 4.512eV) + 0.1589310E+00 ( 4.325eV) + 0.1576787E+00 ( 4.291eV) + 0.1503808E+00 ( 4.092eV) + 0.1338778E+00 ( 3.643eV) + 0.1292681E+00 ( 3.518eV) + 0.1252529E+00 ( 3.408eV) + 0.8819377E-01 ( 2.400eV) + 0.7789156E-01 ( 2.120eV) + 0.7457584E-01 ( 2.029eV) + 0.6686715E-01 ( 1.820eV) + 0.4976439E-01 ( 1.354eV) + 0.4723506E-01 ( 1.285eV) + 0.3587722E-01 ( 0.976eV) + 0.3245663E-01 ( 0.883eV) + 0.2297473E-01 ( 0.625eV) + 0.1405537E-01 ( 0.382eV) + -0.2453334E-01 ( -0.668eV) + -0.2989984E-01 ( -0.814eV) + -0.5169440E-01 ( -1.407eV) + -0.6797188E-01 ( -1.850eV) + -0.6824142E-01 ( -1.857eV) + -0.7332193E-01 ( -1.995eV) + -0.8516006E-01 ( -2.317eV) + -0.1053236E+00 ( -2.866eV) + -0.1237876E+00 ( -3.368eV) + -0.1380967E+00 ( -3.758eV) + -0.1755090E+00 ( -4.776eV) + -0.1769125E+00 ( -4.814eV) + -0.1825595E+00 ( -4.968eV) + -0.1873976E+00 ( -5.099eV) + -0.3120677E+00 ( -8.492eV) + -0.3124813E+00 ( -8.503eV) + -0.4445143E+00 ( -12.096eV) + -0.4447540E+00 ( -12.102eV) + -0.4610062E+00 ( -12.545eV) + -0.4735597E+00 ( -12.886eV) + -0.5803462E+00 ( -15.792eV) + -0.5884283E+00 ( -16.012eV) + -0.5942345E+00 ( -16.170eV) + -0.5973413E+00 ( -16.255eV) + -0.6946238E+00 ( -18.902eV) + -0.6974745E+00 ( -18.979eV) + -0.8073671E+00 ( -21.970eV) + -0.8080688E+00 ( -21.989eV) + + Total PSPW energy : -0.2072922253E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596991E+01 + main loop : 0.101441E+03 + epilogue : 0.615308E-01 + total : 0.107472E+03 + cputime/step: 0.415741E+00 ( 244 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.806473E+00 0.330522E-02 + dot products : 0.259402E+02 0.106312E+00 + geodesic : 0.178703E+02 0.732388E-01 + ffm_dgemm : 0.389273E+01 0.159538E-01 + fmf_dgemm : 0.118250E+02 0.484630E-01 + m_diagonalize : 0.125421E+00 0.514019E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172192E+01 0.705704E-02 + local pseudopotentials : 0.111198E-02 0.455731E-05 + non-local pseudopotentials : 0.287686E+02 0.117904E+00 + hartree potentials : 0.540426E-01 0.221486E-03 + ion-ion interaction : 0.315650E+01 0.129365E-01 + structure factors : 0.595141E+00 0.243910E-02 + phase factors : 0.798702E-04 0.327337E-06 + masking and packing : 0.228004E+01 0.934441E-02 + queue fft : 0.352591E+02 0.144505E+00 + queue fft (serial) : 0.247796E+02 0.101556E+00 + queue fft (message passing): 0.902006E+01 0.369675E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:44 2011 <<< + Line search: + step= 0.13 grad=-4.4D-01 hess= 4.1D+00 energy= -207.292225 mode=bracket + new step= 0.05 predicted energy= -207.317538 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966931180016 48.00000000000000 3.3068819983839148E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.162 0.000 > + a3=< 1.501 4.633 15.963 > + reciprocal: b1=< 1.102 0.000 -0.104 > + b2=< 0.045 0.389 -0.117 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.162 c= 16.689 + alpha= 73.882 beta= 86.726 gamma= 96.668 + omega= 1471.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3365 waves 3365 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3365 waves 3365 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99833089 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072902964E+03 -0.12589E-03 0.67179E-02 + 20 -0.2072906614E+03 -0.12348E-04 0.26048E-04 + 30 -0.2072907245E+03 -0.36020E-05 0.84564E-05 + 40 -0.2072907612E+03 -0.41267E-05 0.78599E-05 + - 10 steepest descent iterations performed + 50 -0.2072907785E+03 -0.10008E-05 0.91042E-06 + 60 -0.2072907869E+03 -0.76136E-06 0.16833E-05 + 70 -0.2072907931E+03 -0.47693E-06 0.16077E-05 + 80 -0.2072907955E+03 -0.56412E-07 0.43858E-06 + 90 -0.2072907957E+03 -0.95131E-08 0.13915E-07 + 100 -0.2072907957E+03 -0.13213E-08 0.29929E-08 + 110 -0.2072907957E+03 -0.77826E-09 0.24781E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:30:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072907957E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1458359279E+02 ( -0.30382E+00/electron) + hartree energy : 0.1248288527E+03 ( 0.26006E+01/electron) + exc-corr energy : -0.5114760152E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8283867790E+02 ( -0.39447E+01/ion) + + kinetic (planewave) : 0.1453124004E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3418572982E+03 ( -0.71220E+01/electron) + V_nl (planewave) : -0.1588471152E+01 ( -0.33093E-01/electron) + V_Coul (planewave) : 0.2496577053E+03 ( 0.52012E+01/electron) + V_xc. (planewave) : -0.6610792916E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100360277E+01 + + orbital energies: + 0.2210796E+00 ( 6.016eV) + 0.1983703E+00 ( 5.398eV) + 0.1849725E+00 ( 5.033eV) + 0.1622082E+00 ( 4.414eV) + 0.1556597E+00 ( 4.236eV) + 0.1542045E+00 ( 4.196eV) + 0.1459410E+00 ( 3.971eV) + 0.1290901E+00 ( 3.513eV) + 0.1260227E+00 ( 3.429eV) + 0.1218433E+00 ( 3.316eV) + 0.8506493E-01 ( 2.315eV) + 0.7659983E-01 ( 2.084eV) + 0.7195813E-01 ( 1.958eV) + 0.6248357E-01 ( 1.700eV) + 0.4694030E-01 ( 1.277eV) + 0.4351129E-01 ( 1.184eV) + 0.3292341E-01 ( 0.896eV) + 0.2799993E-01 ( 0.762eV) + 0.2073099E-01 ( 0.564eV) + 0.1230428E-01 ( 0.335eV) + -0.2523217E-01 ( -0.687eV) + -0.3022320E-01 ( -0.822eV) + -0.5384964E-01 ( -1.465eV) + -0.6904089E-01 ( -1.879eV) + -0.7040478E-01 ( -1.916eV) + -0.7323714E-01 ( -1.993eV) + -0.8668942E-01 ( -2.359eV) + -0.1063572E+00 ( -2.894eV) + -0.1260690E+00 ( -3.431eV) + -0.1391311E+00 ( -3.786eV) + -0.1778396E+00 ( -4.839eV) + -0.1794944E+00 ( -4.884eV) + -0.1853120E+00 ( -5.043eV) + -0.1911679E+00 ( -5.202eV) + -0.3157231E+00 ( -8.591eV) + -0.3162742E+00 ( -8.606eV) + -0.4497183E+00 ( -12.238eV) + -0.4499373E+00 ( -12.244eV) + -0.4655152E+00 ( -12.667eV) + -0.4778688E+00 ( -13.004eV) + -0.5833879E+00 ( -15.875eV) + -0.5915589E+00 ( -16.097eV) + -0.5951299E+00 ( -16.194eV) + -0.5974128E+00 ( -16.257eV) + -0.6950946E+00 ( -18.915eV) + -0.6977264E+00 ( -18.986eV) + -0.8107961E+00 ( -22.063eV) + -0.8115134E+00 ( -22.083eV) + + Total PSPW energy : -0.2072907957E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596891E+01 + main loop : 0.977135E+02 + epilogue : 0.693130E-01 + total : 0.103752E+03 + cputime/step: 0.407139E+00 ( 240 evalulations, 102 linesearches) + + +Time spent doing total step + FFTs : 0.798308E+00 0.332628E-02 + dot products : 0.244883E+02 0.102034E+00 + geodesic : 0.149782E+02 0.624093E-01 + ffm_dgemm : 0.395894E+01 0.164956E-01 + fmf_dgemm : 0.116988E+02 0.487449E-01 + m_diagonalize : 0.120377E+00 0.501570E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169424E+01 0.705932E-02 + local pseudopotentials : 0.117707E-02 0.490447E-05 + non-local pseudopotentials : 0.293655E+02 0.122356E+00 + hartree potentials : 0.538938E-01 0.224558E-03 + ion-ion interaction : 0.315628E+01 0.131512E-01 + structure factors : 0.602952E+00 0.251230E-02 + phase factors : 0.858307E-04 0.357628E-06 + masking and packing : 0.210123E+01 0.875512E-02 + queue fft : 0.336611E+02 0.140254E+00 + queue fft (serial) : 0.239881E+02 0.999504E-01 + queue fft (message passing): 0.822966E+01 0.342903E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:30:28 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:30:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986480521864 48.00000000000001 1.3519478135748386E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.480 4.444 16.022 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.693 + alpha= 74.560 beta= 86.725 gamma= 96.669 + omega= 1476.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99427228 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:30:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072991301E+03 -0.34977E-04 0.17032E-02 + 20 -0.2072992323E+03 -0.33565E-05 0.95950E-05 + 30 -0.2072992463E+03 -0.50712E-06 0.21286E-05 + 40 -0.2072992491E+03 -0.22831E-06 0.33659E-06 + 50 -0.2072992514E+03 -0.17629E-06 0.51543E-06 + 60 -0.2072992522E+03 -0.37437E-07 0.19476E-06 + 70 -0.2072992524E+03 -0.67707E-08 0.29711E-07 + 80 -0.2072992524E+03 -0.17844E-08 0.16918E-08 + 90 -0.2072992524E+03 -0.93125E-09 0.86619E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:32:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072992524E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470322804E+02 ( -0.30632E+00/electron) + hartree energy : 0.1253739587E+03 ( 0.26120E+01/electron) + exc-corr energy : -0.5113605744E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8217979242E+02 ( -0.39133E+01/ion) + + kinetic (planewave) : 0.1453049587E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3430586056E+03 ( -0.71471E+01/electron) + V_nl (planewave) : -0.1603714397E+01 ( -0.33411E-01/electron) + V_Coul (planewave) : 0.2507479173E+03 ( 0.52239E+01/electron) + V_xc. (planewave) : -0.6609378413E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101188756E+01 + + orbital energies: + 0.2190602E+00 ( 5.961eV) + 0.1963697E+00 ( 5.344eV) + 0.1829485E+00 ( 4.978eV) + 0.1602781E+00 ( 4.361eV) + 0.1530805E+00 ( 4.166eV) + 0.1519225E+00 ( 4.134eV) + 0.1443905E+00 ( 3.929eV) + 0.1271021E+00 ( 3.459eV) + 0.1249816E+00 ( 3.401eV) + 0.1205558E+00 ( 3.281eV) + 0.8381631E-01 ( 2.281eV) + 0.7594922E-01 ( 2.067eV) + 0.7051573E-01 ( 1.919eV) + 0.6021013E-01 ( 1.638eV) + 0.4565370E-01 ( 1.242eV) + 0.4195138E-01 ( 1.142eV) + 0.3164534E-01 ( 0.861eV) + 0.2566469E-01 ( 0.698eV) + 0.1961926E-01 ( 0.534eV) + 0.1174942E-01 ( 0.320eV) + -0.2515409E-01 ( -0.684eV) + -0.3021800E-01 ( -0.822eV) + -0.5468896E-01 ( -1.488eV) + -0.6936240E-01 ( -1.887eV) + -0.7094610E-01 ( -1.931eV) + -0.7419175E-01 ( -2.019eV) + -0.8719786E-01 ( -2.373eV) + -0.1068758E+00 ( -2.908eV) + -0.1270814E+00 ( -3.458eV) + -0.1397465E+00 ( -3.803eV) + -0.1787646E+00 ( -4.864eV) + -0.1806207E+00 ( -4.915eV) + -0.1866665E+00 ( -5.079eV) + -0.1927862E+00 ( -5.246eV) + -0.3173969E+00 ( -8.637eV) + -0.3179757E+00 ( -8.653eV) + -0.4520439E+00 ( -12.301eV) + -0.4522559E+00 ( -12.307eV) + -0.4674130E+00 ( -12.719eV) + -0.4796648E+00 ( -13.052eV) + -0.5844273E+00 ( -15.903eV) + -0.5926268E+00 ( -16.126eV) + -0.5954901E+00 ( -16.204eV) + -0.5974176E+00 ( -16.257eV) + -0.6951431E+00 ( -18.916eV) + -0.6976924E+00 ( -18.985eV) + -0.8122479E+00 ( -22.103eV) + -0.8129824E+00 ( -22.123eV) + + Total PSPW energy : -0.2072992524E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599931E+01 + main loop : 0.866733E+02 + epilogue : 0.626011E-01 + total : 0.927352E+02 + cputime/step: 0.414705E+00 ( 209 evalulations, 90 linesearches) + + +Time spent doing total step + FFTs : 0.691287E+00 0.330759E-02 + dot products : 0.216087E+02 0.103391E+00 + geodesic : 0.140995E+02 0.674618E-01 + ffm_dgemm : 0.332004E+01 0.158853E-01 + fmf_dgemm : 0.105539E+02 0.504970E-01 + m_diagonalize : 0.106405E+00 0.509117E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.147423E+01 0.705375E-02 + local pseudopotentials : 0.117493E-02 0.562166E-05 + non-local pseudopotentials : 0.258108E+02 0.123497E+00 + hartree potentials : 0.488615E-01 0.233787E-03 + ion-ion interaction : 0.258254E+01 0.123567E-01 + structure factors : 0.506079E+00 0.242143E-02 + phase factors : 0.898838E-04 0.430066E-06 + masking and packing : 0.192549E+01 0.921289E-02 + queue fft : 0.299007E+02 0.143066E+00 + queue fft (serial) : 0.210639E+02 0.100784E+00 + queue fft (message passing): 0.758307E+01 0.362826E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:32:00 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:32:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992332229986 48.00000000000001 7.6677700135974192E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.466 4.318 16.060 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.155 c= 16.695 + alpha= 75.012 beta= 86.724 gamma= 96.670 + omega= 1479.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99164375 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:32:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073029726E+03 -0.15856E-04 0.73842E-03 + 20 -0.2073030196E+03 -0.15567E-05 0.46622E-05 + 30 -0.2073030263E+03 -0.26946E-06 0.97372E-06 + 40 -0.2073030280E+03 -0.14582E-06 0.22008E-06 + 50 -0.2073030293E+03 -0.89533E-07 0.27285E-06 + 60 -0.2073030297E+03 -0.20687E-07 0.88635E-07 + 70 -0.2073030298E+03 -0.31517E-08 0.12427E-07 + 80 -0.2073030298E+03 -0.97164E-09 0.22391E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073030298E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1478724022E+02 ( -0.30807E+00/electron) + hartree energy : 0.1257326589E+03 ( 0.26194E+01/electron) + exc-corr energy : -0.5112796119E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8173895609E+02 ( -0.38923E+01/ion) + + kinetic (planewave) : 0.1452935445E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3438536211E+03 ( -0.71636E+01/electron) + V_nl (planewave) : -0.1608694841E+01 ( -0.33514E-01/electron) + V_Coul (planewave) : 0.2514653178E+03 ( 0.52389E+01/electron) + V_xc. (planewave) : -0.6608378657E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101774929E+01 + + orbital energies: + 0.2179725E+00 ( 5.931eV) + 0.1949113E+00 ( 5.304eV) + 0.1815096E+00 ( 4.939eV) + 0.1590624E+00 ( 4.328eV) + 0.1517454E+00 ( 4.129eV) + 0.1505944E+00 ( 4.098eV) + 0.1434532E+00 ( 3.904eV) + 0.1257698E+00 ( 3.422eV) + 0.1241141E+00 ( 3.377eV) + 0.1194323E+00 ( 3.250eV) + 0.8314897E-01 ( 2.263eV) + 0.7536370E-01 ( 2.051eV) + 0.6956197E-01 ( 1.893eV) + 0.5852600E-01 ( 1.593eV) + 0.4483530E-01 ( 1.220eV) + 0.4063007E-01 ( 1.106eV) + 0.3053539E-01 ( 0.831eV) + 0.2422881E-01 ( 0.659eV) + 0.1894655E-01 ( 0.516eV) + 0.1128225E-01 ( 0.307eV) + -0.2541787E-01 ( -0.692eV) + -0.3034912E-01 ( -0.826eV) + -0.5532025E-01 ( -1.505eV) + -0.6973781E-01 ( -1.898eV) + -0.7115075E-01 ( -1.936eV) + -0.7497845E-01 ( -2.040eV) + -0.8770520E-01 ( -2.387eV) + -0.1073743E+00 ( -2.922eV) + -0.1278856E+00 ( -3.480eV) + -0.1400751E+00 ( -3.812eV) + -0.1794244E+00 ( -4.882eV) + -0.1815508E+00 ( -4.940eV) + -0.1875758E+00 ( -5.104eV) + -0.1937488E+00 ( -5.272eV) + -0.3184785E+00 ( -8.666eV) + -0.3190296E+00 ( -8.681eV) + -0.4534884E+00 ( -12.340eV) + -0.4537242E+00 ( -12.347eV) + -0.4687777E+00 ( -12.756eV) + -0.4809649E+00 ( -13.088eV) + -0.5851853E+00 ( -15.924eV) + -0.5933245E+00 ( -16.145eV) + -0.5958973E+00 ( -16.215eV) + -0.5976816E+00 ( -16.264eV) + -0.6954606E+00 ( -18.925eV) + -0.6979406E+00 ( -18.992eV) + -0.8131246E+00 ( -22.126eV) + -0.8138719E+00 ( -22.147eV) + + Total PSPW energy : -0.2073030298E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596907E+01 + main loop : 0.702872E+02 + epilogue : 0.619299E-01 + total : 0.763182E+02 + cputime/step: 0.406285E+00 ( 173 evalulations, 75 linesearches) + + +Time spent doing total step + FFTs : 0.574159E+00 0.331884E-02 + dot products : 0.176130E+02 0.101809E+00 + geodesic : 0.110207E+02 0.637038E-01 + ffm_dgemm : 0.264814E+01 0.153071E-01 + fmf_dgemm : 0.851799E+01 0.492370E-01 + m_diagonalize : 0.889754E-01 0.514309E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122151E+01 0.706077E-02 + local pseudopotentials : 0.118017E-02 0.682180E-05 + non-local pseudopotentials : 0.209567E+02 0.121137E+00 + hartree potentials : 0.400996E-01 0.231790E-03 + ion-ion interaction : 0.229599E+01 0.132716E-01 + structure factors : 0.433518E+00 0.250588E-02 + phase factors : 0.867844E-04 0.501644E-06 + masking and packing : 0.151841E+01 0.877691E-02 + queue fft : 0.242145E+02 0.139968E+00 + queue fft (serial) : 0.172557E+02 0.997437E-01 + queue fft (message passing): 0.593488E+01 0.343057E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:17 2011 <<< +warning: line search wanted E= -207.317538 found E= -207.290796 Giving up search, set alpha= 0.01 + + -------- + Step 35 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82828486 9.24056019 4.66412731 + 2 Si 14.0000 5.35106236 10.66215255 11.36765803 + 3 Si 14.0000 1.83209924 14.62564615 4.66653207 + 4 Si 14.0000 5.34724798 5.27706659 11.36525326 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32840310 17.54272514 16.03082343 + 7 Mg 12.0000 2.85094412 2.35998761 0.00096191 + 8 O 8.0000 1.30909224 13.86763268 1.88533796 + 9 O 8.0000 5.87025498 6.03508007 14.14644738 + 10 O 8.0000 4.14127435 10.81530661 1.80517903 + 11 O 8.0000 3.03807287 9.08740613 14.22660630 + 12 O 8.0000 1.30281885 8.48481457 1.88533796 + 13 O 8.0000 5.87652837 11.41789817 14.14644738 + 14 O 8.0000 0.62737997 16.52781742 5.58066447 + 15 O 8.0000 6.55196725 3.37489532 10.45112086 + 16 O 8.0000 3.48254995 15.91233130 5.60150580 + 17 O 8.0000 3.69679727 3.99038145 10.43027954 + 18 O 8.0000 1.89960965 12.19897128 5.58547401 + 19 O 8.0000 5.27973757 7.70374147 10.44631132 + 20 H 1.0000 4.40019667 11.22537240 3.25445242 + 21 H 1.0000 2.77915054 8.67734034 12.77733291 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.476 4.412 16.032 > + a= 5.742 b= 16.157 c= 16.693 + alpha= 74.673 beta= 86.724 gamma= 96.669 + omega= 1477.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982435234804 47.99999999999999 1.7564765195743348E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.476 4.412 16.032 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.693 + alpha= 74.673 beta= 86.724 gamma= 96.669 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99360930 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073030652E+03 -0.87205E-05 0.38921E-03 + 20 -0.2073030909E+03 -0.81512E-06 0.24429E-05 + 30 -0.2073030944E+03 -0.14283E-06 0.46965E-06 + 40 -0.2073030953E+03 -0.78001E-07 0.11871E-06 + 50 -0.2073030960E+03 -0.47700E-07 0.14329E-06 + 60 -0.2073030962E+03 -0.12178E-07 0.45732E-07 + 70 -0.2073030963E+03 -0.19367E-08 0.74146E-08 + 80 -0.2073030963E+03 -0.94479E-09 0.71738E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073030963E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1472434755E+02 ( -0.30676E+00/electron) + hartree energy : 0.1254664757E+03 ( 0.26139E+01/electron) + exc-corr energy : -0.5113458429E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8206970173E+02 ( -0.39081E+01/ion) + + kinetic (planewave) : 0.1453109621E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3432653449E+03 ( -0.71514E+01/electron) + V_nl (planewave) : -0.1610903204E+01 ( -0.33560E-01/electron) + V_Coul (planewave) : 0.2509329515E+03 ( 0.52278E+01/electron) + V_xc. (planewave) : -0.6609201302E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101329916E+01 + + orbital energies: + 0.2187579E+00 ( 5.953eV) + 0.1959985E+00 ( 5.333eV) + 0.1825052E+00 ( 4.966eV) + 0.1599507E+00 ( 4.353eV) + 0.1526801E+00 ( 4.155eV) + 0.1514054E+00 ( 4.120eV) + 0.1441033E+00 ( 3.921eV) + 0.1267603E+00 ( 3.449eV) + 0.1248218E+00 ( 3.397eV) + 0.1203491E+00 ( 3.275eV) + 0.8366786E-01 ( 2.277eV) + 0.7579723E-01 ( 2.063eV) + 0.7031672E-01 ( 1.913eV) + 0.5975783E-01 ( 1.626eV) + 0.4546669E-01 ( 1.237eV) + 0.4159905E-01 ( 1.132eV) + 0.3135265E-01 ( 0.853eV) + 0.2525238E-01 ( 0.687eV) + 0.1946718E-01 ( 0.530eV) + 0.1160657E-01 ( 0.316eV) + -0.2523612E-01 ( -0.687eV) + -0.3029955E-01 ( -0.824eV) + -0.5477000E-01 ( -1.490eV) + -0.6951558E-01 ( -1.892eV) + -0.7112213E-01 ( -1.935eV) + -0.7433197E-01 ( -2.023eV) + -0.8733431E-01 ( -2.377eV) + -0.1069972E+00 ( -2.912eV) + -0.1272690E+00 ( -3.463eV) + -0.1398037E+00 ( -3.804eV) + -0.1789631E+00 ( -4.870eV) + -0.1808633E+00 ( -4.922eV) + -0.1868696E+00 ( -5.085eV) + -0.1930545E+00 ( -5.253eV) + -0.3176047E+00 ( -8.643eV) + -0.3181272E+00 ( -8.657eV) + -0.4523402E+00 ( -12.309eV) + -0.4525530E+00 ( -12.315eV) + -0.4677636E+00 ( -12.729eV) + -0.4799963E+00 ( -13.061eV) + -0.5846411E+00 ( -15.909eV) + -0.5928123E+00 ( -16.131eV) + -0.5955450E+00 ( -16.206eV) + -0.5974478E+00 ( -16.258eV) + -0.6952301E+00 ( -18.918eV) + -0.6977637E+00 ( -18.987eV) + -0.8123979E+00 ( -22.107eV) + -0.8131371E+00 ( -22.127eV) + + Total PSPW energy : -0.2073030963E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52637 -0.01602 0.01262 ) + ( 0.04659 -0.01293 -0.07987 ) + ( 0.02602 -0.08816 0.03654 ) + =================================================== + |S| = 0.54404E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.487E+08 atm + + + dE/da = -0.52822 + dE/db = -0.01293 + dE/dc = 0.01509 + dE/dalpha = 1.43039 + dE/dbeta = -0.15529 + dE/dgamma = 0.12773 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596495E+01 + main loop : 0.765463E+02 + epilogue : 0.604510E-01 + total : 0.825717E+02 + cputime/step: 0.463917E+00 ( 165 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.620609E+00 0.376126E-02 + dot products : 0.179611E+02 0.108855E+00 + geodesic : 0.107641E+02 0.652368E-01 + ffm_dgemm : 0.256944E+01 0.155724E-01 + fmf_dgemm : 0.844016E+01 0.511525E-01 + m_diagonalize : 0.874045E-01 0.529724E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116583E+01 0.706561E-02 + local pseudopotentials : 0.805783E-02 0.488353E-04 + non-local pseudopotentials : 0.217219E+02 0.131648E+00 + hartree potentials : 0.385408E-01 0.233581E-03 + ion-ion interaction : 0.319588E+01 0.193690E-01 + structure factors : 0.459944E+00 0.278754E-02 + phase factors : 0.810623E-04 0.491287E-06 + masking and packing : 0.145383E+01 0.881109E-02 + queue fft : 0.230432E+02 0.139656E+00 + queue fft (serial) : 0.164652E+02 0.997891E-01 + queue fft (message passing): 0.560563E+01 0.339735E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -207.30309628 3.0D-03 1.43039 0.18517 0.00026 0.00197 8783.9 + ok + + Restricting large step in mode 1 eval= 7.3D-03 step= 1.0D+02 new= 3.0D-01 + Restricting large step in mode 2 eval= 3.1D-02 step=-4.0D+01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.10 + Restricting overall step due to uphill motion. alpha= 0.05 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99907633997888 48.00000000000000 9.2366002112242995E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.163 0.000 > + a3=< 1.517 4.765 15.936 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.389 -0.121 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.163 c= 16.702 + alpha= 73.423 beta= 86.729 gamma= 96.668 + omega= 1469.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00043997 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072880896E+03 -0.10633E-03 0.53104E-02 + 20 -0.2072883986E+03 -0.99409E-05 0.25546E-04 + 30 -0.2072884416E+03 -0.17850E-05 0.58204E-05 + 40 -0.2072884542E+03 -0.12001E-05 0.17867E-05 + 50 -0.2072884650E+03 -0.71085E-06 0.27109E-05 + 60 -0.2072884682E+03 -0.14033E-06 0.63210E-06 + 70 -0.2072884689E+03 -0.27970E-07 0.92843E-07 + 80 -0.2072884690E+03 -0.79007E-08 0.65263E-08 + 90 -0.2072884690E+03 -0.35054E-08 0.38289E-08 + 100 -0.2072884691E+03 -0.69159E-09 0.14537E-08 + 110 -0.2072884691E+03 -0.63463E-09 0.65283E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072884691E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1451828012E+02 ( -0.30246E+00/electron) + hartree energy : 0.1244988672E+03 ( 0.25937E+01/electron) + exc-corr energy : -0.5115100166E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8323210752E+02 ( -0.39634E+01/ion) + + kinetic (planewave) : 0.1453033747E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3411261927E+03 ( -0.71068E+01/electron) + V_nl (planewave) : -0.1581409151E+01 ( -0.32946E-01/electron) + V_Coul (planewave) : 0.2489977345E+03 ( 0.51875E+01/electron) + V_xc. (planewave) : -0.6611178748E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1099917020E+01 + + orbital energies: + 0.2219910E+00 ( 6.041eV) + 0.1992030E+00 ( 5.421eV) + 0.1860427E+00 ( 5.063eV) + 0.1632108E+00 ( 4.441eV) + 0.1566403E+00 ( 4.262eV) + 0.1553293E+00 ( 4.227eV) + 0.1472835E+00 ( 4.008eV) + 0.1304304E+00 ( 3.549eV) + 0.1269751E+00 ( 3.455eV) + 0.1229312E+00 ( 3.345eV) + 0.8559996E-01 ( 2.329eV) + 0.7663424E-01 ( 2.085eV) + 0.7252328E-01 ( 1.973eV) + 0.6357018E-01 ( 1.730eV) + 0.4745804E-01 ( 1.291eV) + 0.4440341E-01 ( 1.208eV) + 0.3360255E-01 ( 0.914eV) + 0.2921512E-01 ( 0.795eV) + 0.2118404E-01 ( 0.576eV) + 0.1253743E-01 ( 0.341eV) + -0.2522689E-01 ( -0.686eV) + -0.3039263E-01 ( -0.827eV) + -0.5325735E-01 ( -1.449eV) + -0.6893998E-01 ( -1.876eV) + -0.6994958E-01 ( -1.903eV) + -0.7339061E-01 ( -1.997eV) + -0.8630545E-01 ( -2.349eV) + -0.1061976E+00 ( -2.890eV) + -0.1254695E+00 ( -3.414eV) + -0.1388460E+00 ( -3.778eV) + -0.1773384E+00 ( -4.826eV) + -0.1789296E+00 ( -4.869eV) + -0.1846302E+00 ( -5.024eV) + -0.1900991E+00 ( -5.173eV) + -0.3145830E+00 ( -8.560eV) + -0.3151577E+00 ( -8.576eV) + -0.4480980E+00 ( -12.193eV) + -0.4483089E+00 ( -12.199eV) + -0.4642923E+00 ( -12.634eV) + -0.4766848E+00 ( -12.971eV) + -0.5827418E+00 ( -15.857eV) + -0.5909233E+00 ( -16.080eV) + -0.5951490E+00 ( -16.195eV) + -0.5976398E+00 ( -16.263eV) + -0.6951520E+00 ( -18.916eV) + -0.6978586E+00 ( -18.990eV) + -0.8098179E+00 ( -22.036eV) + -0.8105256E+00 ( -22.056eV) + + Total PSPW energy : -0.2072884691E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596652E+01 + main loop : 0.944451E+02 + epilogue : 0.616570E-01 + total : 0.100473E+03 + cputime/step: 0.407091E+00 ( 232 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.768663E+00 0.331320E-02 + dot products : 0.236640E+02 0.102000E+00 + geodesic : 0.154952E+02 0.667896E-01 + ffm_dgemm : 0.350032E+01 0.150876E-01 + fmf_dgemm : 0.113559E+02 0.489477E-01 + m_diagonalize : 0.118911E+00 0.512549E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.163582E+01 0.705097E-02 + local pseudopotentials : 0.115800E-02 0.499138E-05 + non-local pseudopotentials : 0.277974E+02 0.119817E+00 + hartree potentials : 0.533993E-01 0.230170E-03 + ion-ion interaction : 0.315558E+01 0.136016E-01 + structure factors : 0.585572E+00 0.252402E-02 + phase factors : 0.791550E-04 0.341185E-06 + masking and packing : 0.201139E+01 0.866978E-02 + queue fft : 0.324300E+02 0.139785E+00 + queue fft (serial) : 0.231287E+02 0.996925E-01 + queue fft (message passing): 0.792841E+01 0.341742E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:20 2011 <<< + Line search: + step= 0.05 grad=-6.0D-01 hess= 1.7D+01 energy= -207.288469 mode=bracket + new step= 0.02 predicted energy= -207.308422 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99985000514059 47.99999999999999 1.4999485940592194E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.159 0.000 > + a3=< 1.490 4.533 16.000 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.159 c= 16.696 + alpha= 74.247 beta= 86.726 gamma= 96.669 + omega= 1474.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3377 waves 3377 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3377 waves 3377 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99588263 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072970693E+03 -0.47843E-04 0.24694E-02 + 20 -0.2072972065E+03 -0.44696E-05 0.10591E-04 + 30 -0.2072972268E+03 -0.92492E-06 0.27149E-05 + 40 -0.2072972343E+03 -0.79358E-06 0.12459E-05 + 50 -0.2072972409E+03 -0.37632E-06 0.16816E-05 + 60 -0.2072972424E+03 -0.56345E-07 0.23797E-06 + 70 -0.2072972426E+03 -0.95849E-08 0.30352E-07 + 80 -0.2072972427E+03 -0.15263E-08 0.17279E-08 + 90 -0.2072972427E+03 -0.94396E-09 0.81562E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:37:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072972427E+03 ( -0.98713E+01/ion) + total orbital energy: -0.1465679260E+02 ( -0.30535E+00/electron) + hartree energy : 0.1251320331E+03 ( 0.26069E+01/electron) + exc-corr energy : -0.5113950033E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8246678820E+02 ( -0.39270E+01/ion) + + kinetic (planewave) : 0.1453012227E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3425266746E+03 ( -0.71360E+01/electron) + V_nl (planewave) : -0.1597535318E+01 ( -0.33282E-01/electron) + V_Coul (planewave) : 0.2502640662E+03 ( 0.52138E+01/electron) + V_xc. (planewave) : -0.6609787154E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1100871777E+01 + + orbital energies: + 0.2199626E+00 ( 5.986eV) + 0.1971371E+00 ( 5.364eV) + 0.1837269E+00 ( 5.000eV) + 0.1610467E+00 ( 4.382eV) + 0.1541867E+00 ( 4.196eV) + 0.1528239E+00 ( 4.159eV) + 0.1448986E+00 ( 3.943eV) + 0.1277716E+00 ( 3.477eV) + 0.1255062E+00 ( 3.415eV) + 0.1212903E+00 ( 3.301eV) + 0.8420644E-01 ( 2.291eV) + 0.7607465E-01 ( 2.070eV) + 0.7103915E-01 ( 1.933eV) + 0.6111074E-01 ( 1.663eV) + 0.4610987E-01 ( 1.255eV) + 0.4258029E-01 ( 1.159eV) + 0.3208181E-01 ( 0.873eV) + 0.2663044E-01 ( 0.725eV) + 0.1992812E-01 ( 0.542eV) + 0.1178239E-01 ( 0.321eV) + -0.2543748E-01 ( -0.692eV) + -0.3032241E-01 ( -0.825eV) + -0.5437507E-01 ( -1.480eV) + -0.6939111E-01 ( -1.888eV) + -0.7099149E-01 ( -1.932eV) + -0.7363288E-01 ( -2.004eV) + -0.8698935E-01 ( -2.367eV) + -0.1067130E+00 ( -2.904eV) + -0.1266292E+00 ( -3.446eV) + -0.1393825E+00 ( -3.793eV) + -0.1784069E+00 ( -4.855eV) + -0.1801601E+00 ( -4.902eV) + -0.1861776E+00 ( -5.066eV) + -0.1921758E+00 ( -5.229eV) + -0.3166206E+00 ( -8.616eV) + -0.3171868E+00 ( -8.631eV) + -0.4509032E+00 ( -12.270eV) + -0.4511106E+00 ( -12.275eV) + -0.4667182E+00 ( -12.700eV) + -0.4790161E+00 ( -13.035eV) + -0.5839819E+00 ( -15.891eV) + -0.5921883E+00 ( -16.114eV) + -0.5954401E+00 ( -16.203eV) + -0.5975171E+00 ( -16.259eV) + -0.6952217E+00 ( -18.918eV) + -0.6977984E+00 ( -18.988eV) + -0.8115384E+00 ( -22.083eV) + -0.8122646E+00 ( -22.103eV) + + Total PSPW energy : -0.2072972427E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596442E+01 + main loop : 0.777855E+02 + epilogue : 0.610449E-01 + total : 0.838109E+02 + cputime/step: 0.409397E+00 ( 190 evalulations, 83 linesearches) + + +Time spent doing total step + FFTs : 0.630400E+00 0.331789E-02 + dot products : 0.193960E+02 0.102084E+00 + geodesic : 0.126806E+02 0.667402E-01 + ffm_dgemm : 0.289346E+01 0.152288E-01 + fmf_dgemm : 0.955897E+01 0.503104E-01 + m_diagonalize : 0.981812E-01 0.516743E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.133977E+01 0.705140E-02 + local pseudopotentials : 0.109982E-02 0.578855E-05 + non-local pseudopotentials : 0.231353E+02 0.121764E+00 + hartree potentials : 0.441399E-01 0.232315E-03 + ion-ion interaction : 0.258206E+01 0.135898E-01 + structure factors : 0.477562E+00 0.251349E-02 + phase factors : 0.729561E-04 0.383979E-06 + masking and packing : 0.165527E+01 0.871197E-02 + queue fft : 0.265488E+02 0.139731E+00 + queue fft (serial) : 0.189764E+02 0.998758E-01 + queue fft (message passing): 0.646044E+01 0.340023E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:37:43 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:37:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990719738754 48.00000000000000 9.2802612456921452E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.480 4.443 16.024 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.694 + alpha= 74.567 beta= 86.725 gamma= 96.669 + omega= 1476.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3384 waves 3384 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99417237 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072990354E+03 -0.78880E-05 0.37012E-03 + 20 -0.2072990576E+03 -0.67949E-06 0.18788E-05 + 30 -0.2072990605E+03 -0.10410E-06 0.40780E-06 + 40 -0.2072990610E+03 -0.36620E-07 0.57320E-07 + 50 -0.2072990613E+03 -0.24574E-07 0.57561E-07 + 60 -0.2072990614E+03 -0.51455E-08 0.24961E-07 + 70 -0.2072990615E+03 -0.14797E-08 0.62027E-08 + 80 -0.2072990615E+03 -0.99480E-09 0.17026E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072990615E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470604263E+02 ( -0.30638E+00/electron) + hartree energy : 0.1253814689E+03 ( 0.26121E+01/electron) + exc-corr energy : -0.5113538709E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8216908204E+02 ( -0.39128E+01/ion) + + kinetic (planewave) : 0.1453013296E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3430746606E+03 ( -0.71474E+01/electron) + V_nl (planewave) : -0.1602730261E+01 ( -0.33390E-01/electron) + V_Coul (planewave) : 0.2507629379E+03 ( 0.52242E+01/electron) + V_xc. (planewave) : -0.6609291922E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101210654E+01 + + orbital energies: + 0.2190219E+00 ( 5.960eV) + 0.1963254E+00 ( 5.342eV) + 0.1829125E+00 ( 4.977eV) + 0.1602458E+00 ( 4.361eV) + 0.1530606E+00 ( 4.165eV) + 0.1518995E+00 ( 4.133eV) + 0.1443529E+00 ( 3.928eV) + 0.1270628E+00 ( 3.458eV) + 0.1249434E+00 ( 3.400eV) + 0.1205191E+00 ( 3.280eV) + 0.8378142E-01 ( 2.280eV) + 0.7591929E-01 ( 2.066eV) + 0.7047855E-01 ( 1.918eV) + 0.6016934E-01 ( 1.637eV) + 0.4562121E-01 ( 1.241eV) + 0.4191433E-01 ( 1.141eV) + 0.3161680E-01 ( 0.860eV) + 0.2563029E-01 ( 0.697eV) + 0.1958728E-01 ( 0.533eV) + 0.1171953E-01 ( 0.319eV) + -0.2516879E-01 ( -0.685eV) + -0.3023073E-01 ( -0.823eV) + -0.5470563E-01 ( -1.489eV) + -0.6937503E-01 ( -1.888eV) + -0.7095747E-01 ( -1.931eV) + -0.7421631E-01 ( -2.020eV) + -0.8721955E-01 ( -2.373eV) + -0.1068906E+00 ( -2.909eV) + -0.1271035E+00 ( -3.459eV) + -0.1397593E+00 ( -3.803eV) + -0.1787913E+00 ( -4.865eV) + -0.1806511E+00 ( -4.916eV) + -0.1867053E+00 ( -5.081eV) + -0.1928227E+00 ( -5.247eV) + -0.3174375E+00 ( -8.638eV) + -0.3180163E+00 ( -8.654eV) + -0.4520894E+00 ( -12.302eV) + -0.4523013E+00 ( -12.308eV) + -0.4674445E+00 ( -12.720eV) + -0.4796919E+00 ( -13.053eV) + -0.5844461E+00 ( -15.904eV) + -0.5926509E+00 ( -16.127eV) + -0.5955243E+00 ( -16.205eV) + -0.5974427E+00 ( -16.257eV) + -0.6951513E+00 ( -18.916eV) + -0.6976998E+00 ( -18.986eV) + -0.8122879E+00 ( -22.104eV) + -0.8130220E+00 ( -22.124eV) + + Total PSPW energy : -0.2072990615E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596998E+01 + main loop : 0.696083E+02 + epilogue : 0.616469E-01 + total : 0.756399E+02 + cputime/step: 0.411883E+00 ( 169 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.562926E+00 0.333092E-02 + dot products : 0.171872E+02 0.101700E+00 + geodesic : 0.109901E+02 0.650302E-01 + ffm_dgemm : 0.256580E+01 0.151822E-01 + fmf_dgemm : 0.857903E+01 0.507635E-01 + m_diagonalize : 0.872502E-01 0.516274E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119261E+01 0.705688E-02 + local pseudopotentials : 0.110292E-02 0.652618E-05 + non-local pseudopotentials : 0.210442E+02 0.124522E+00 + hartree potentials : 0.394223E-01 0.233268E-03 + ion-ion interaction : 0.229561E+01 0.135835E-01 + structure factors : 0.427223E+00 0.252795E-02 + phase factors : 0.829697E-04 0.490945E-06 + masking and packing : 0.149147E+01 0.882527E-02 + queue fft : 0.236954E+02 0.140209E+00 + queue fft (serial) : 0.168597E+02 0.997613E-01 + queue fft (message passing): 0.583228E+01 0.345105E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998315372088 47.99999999999999 1.6846279116577989E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.473 4.382 16.040 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.693 + alpha= 74.780 beta= 86.724 gamma= 96.669 + omega= 1477.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99304976 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:39:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073063039E+03 -0.43412E-05 0.17218E-03 + 20 -0.2073063179E+03 -0.51725E-06 0.18745E-05 + 30 -0.2073063201E+03 -0.81493E-07 0.35123E-06 + 40 -0.2073063205E+03 -0.36270E-07 0.50444E-07 + 50 -0.2073063209E+03 -0.24203E-07 0.69671E-07 + 60 -0.2073063210E+03 -0.69606E-08 0.30801E-07 + 70 -0.2073063210E+03 -0.10445E-08 0.38651E-08 + 80 -0.2073063210E+03 -0.78337E-09 0.54882E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073063210E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1474220971E+02 ( -0.30713E+00/electron) + hartree energy : 0.1255511826E+03 ( 0.26156E+01/electron) + exc-corr energy : -0.5113374522E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8197024892E+02 ( -0.39033E+01/ion) + + kinetic (planewave) : 0.1453171063E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434545785E+03 ( -0.71553E+01/electron) + V_nl (planewave) : -0.1616037296E+01 ( -0.33667E-01/electron) + V_Coul (planewave) : 0.2511023653E+03 ( 0.52313E+01/electron) + V_xc. (planewave) : -0.6609106548E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101448550E+01 + + orbital energies: + 0.2185043E+00 ( 5.946eV) + 0.1955015E+00 ( 5.320eV) + 0.1821145E+00 ( 4.956eV) + 0.1595825E+00 ( 4.342eV) + 0.1523402E+00 ( 4.145eV) + 0.1511764E+00 ( 4.114eV) + 0.1438923E+00 ( 3.916eV) + 0.1264549E+00 ( 3.441eV) + 0.1246139E+00 ( 3.391eV) + 0.1201138E+00 ( 3.268eV) + 0.8352870E-01 ( 2.273eV) + 0.7567822E-01 ( 2.059eV) + 0.7008989E-01 ( 1.907eV) + 0.5923067E-01 ( 1.612eV) + 0.4527466E-01 ( 1.232eV) + 0.4126373E-01 ( 1.123eV) + 0.3099721E-01 ( 0.843eV) + 0.2490242E-01 ( 0.678eV) + 0.1930725E-01 ( 0.525eV) + 0.1151257E-01 ( 0.313eV) + -0.2522648E-01 ( -0.686eV) + -0.3027862E-01 ( -0.824eV) + -0.5492527E-01 ( -1.495eV) + -0.6949899E-01 ( -1.891eV) + -0.7108723E-01 ( -1.934eV) + -0.7452231E-01 ( -2.028eV) + -0.8742288E-01 ( -2.379eV) + -0.1071153E+00 ( -2.915eV) + -0.1275320E+00 ( -3.470eV) + -0.1399052E+00 ( -3.807eV) + -0.1790375E+00 ( -4.872eV) + -0.1811233E+00 ( -4.929eV) + -0.1870133E+00 ( -5.089eV) + -0.1932137E+00 ( -5.258eV) + -0.3176379E+00 ( -8.643eV) + -0.3181825E+00 ( -8.658eV) + -0.4525380E+00 ( -12.314eV) + -0.4527552E+00 ( -12.320eV) + -0.4681485E+00 ( -12.739eV) + -0.4803657E+00 ( -13.072eV) + -0.5848113E+00 ( -15.914eV) + -0.5929707E+00 ( -16.136eV) + -0.5956163E+00 ( -16.208eV) + -0.5974863E+00 ( -16.259eV) + -0.6952974E+00 ( -18.920eV) + -0.6978099E+00 ( -18.989eV) + -0.8124590E+00 ( -22.108eV) + -0.8132037E+00 ( -22.129eV) + + Total PSPW energy : -0.2073063210E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597059E+01 + main loop : 0.677623E+02 + epilogue : 0.614951E-01 + total : 0.737944E+02 + cputime/step: 0.415720E+00 ( 163 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.542533E+00 0.332842E-02 + dot products : 0.168030E+02 0.103086E+00 + geodesic : 0.107888E+02 0.661892E-01 + ffm_dgemm : 0.250929E+01 0.153944E-01 + fmf_dgemm : 0.842892E+01 0.517112E-01 + m_diagonalize : 0.837431E-01 0.513761E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114994E+01 0.705482E-02 + local pseudopotentials : 0.114489E-02 0.702384E-05 + non-local pseudopotentials : 0.206284E+02 0.126555E+00 + hartree potentials : 0.379195E-01 0.232635E-03 + ion-ion interaction : 0.229402E+01 0.140737E-01 + structure factors : 0.424833E+00 0.260633E-02 + phase factors : 0.839233E-04 0.514867E-06 + masking and packing : 0.142502E+01 0.874247E-02 + queue fft : 0.228158E+02 0.139974E+00 + queue fft (serial) : 0.162413E+02 0.996396E-01 + queue fft (message passing): 0.560280E+01 0.343730E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994124519385 48.00000000000001 5.8754806147476302E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.466 4.322 16.055 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.156 c= 16.691 + alpha= 74.993 beta= 86.723 gamma= 96.670 + omega= 1479.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99194134 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073035923E+03 -0.31845E-05 0.15997E-03 + 20 -0.2073036008E+03 -0.23638E-06 0.56183E-06 + 30 -0.2073036019E+03 -0.52115E-07 0.10854E-06 + 40 -0.2073036023E+03 -0.38428E-07 0.59033E-07 + 50 -0.2073036026E+03 -0.17933E-07 0.64493E-07 + 60 -0.2073036026E+03 -0.23803E-08 0.84131E-08 + 70 -0.2073036026E+03 -0.94342E-09 0.64044E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073036026E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1477867994E+02 ( -0.30789E+00/electron) + hartree energy : 0.1257102023E+03 ( 0.26190E+01/electron) + exc-corr energy : -0.5112995613E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8177112573E+02 ( -0.38939E+01/ion) + + kinetic (planewave) : 0.1453042803E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3438054640E+03 ( -0.71626E+01/electron) + V_nl (planewave) : -0.1611539378E+01 ( -0.33574E-01/electron) + V_Coul (planewave) : 0.2514204046E+03 ( 0.52379E+01/electron) + V_xc. (planewave) : -0.6608636144E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101708497E+01 + + orbital energies: + 0.2180814E+00 ( 5.934eV) + 0.1950527E+00 ( 5.308eV) + 0.1816163E+00 ( 4.942eV) + 0.1591580E+00 ( 4.331eV) + 0.1517987E+00 ( 4.131eV) + 0.1506577E+00 ( 4.100eV) + 0.1435703E+00 ( 3.907eV) + 0.1258939E+00 ( 3.426eV) + 0.1242228E+00 ( 3.380eV) + 0.1195370E+00 ( 3.253eV) + 0.8325392E-01 ( 2.265eV) + 0.7545721E-01 ( 2.053eV) + 0.6967865E-01 ( 1.896eV) + 0.5865805E-01 ( 1.596eV) + 0.4493589E-01 ( 1.223eV) + 0.4074738E-01 ( 1.109eV) + 0.3062610E-01 ( 0.833eV) + 0.2433973E-01 ( 0.662eV) + 0.1905013E-01 ( 0.518eV) + 0.1137872E-01 ( 0.310eV) + -0.2537109E-01 ( -0.690eV) + -0.3030742E-01 ( -0.825eV) + -0.5526716E-01 ( -1.504eV) + -0.6969832E-01 ( -1.897eV) + -0.7112181E-01 ( -1.935eV) + -0.7489590E-01 ( -2.038eV) + -0.8764036E-01 ( -2.385eV) + -0.1073312E+00 ( -2.921eV) + -0.1278215E+00 ( -3.478eV) + -0.1400393E+00 ( -3.811eV) + -0.1793456E+00 ( -4.880eV) + -0.1814594E+00 ( -4.938eV) + -0.1874522E+00 ( -5.101eV) + -0.1936324E+00 ( -5.269eV) + -0.3183647E+00 ( -8.663eV) + -0.3189155E+00 ( -8.678eV) + -0.4533593E+00 ( -12.337eV) + -0.4535954E+00 ( -12.343eV) + -0.4686825E+00 ( -12.754eV) + -0.4808826E+00 ( -13.086eV) + -0.5851318E+00 ( -15.922eV) + -0.5932601E+00 ( -16.144eV) + -0.5957787E+00 ( -16.212eV) + -0.5975852E+00 ( -16.261eV) + -0.6954299E+00 ( -18.924eV) + -0.6979127E+00 ( -18.991eV) + -0.8130121E+00 ( -22.123eV) + -0.8137604E+00 ( -22.144eV) + + Total PSPW energy : -0.2073036026E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596798E+01 + main loop : 0.613096E+02 + epilogue : 0.611229E-01 + total : 0.673387E+02 + cputime/step: 0.406024E+00 ( 151 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.501433E+00 0.332075E-02 + dot products : 0.153598E+02 0.101721E+00 + geodesic : 0.949071E+01 0.628524E-01 + ffm_dgemm : 0.232671E+01 0.154087E-01 + fmf_dgemm : 0.746513E+01 0.494379E-01 + m_diagonalize : 0.788476E-01 0.522170E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106586E+01 0.705867E-02 + local pseudopotentials : 0.114083E-02 0.755518E-05 + non-local pseudopotentials : 0.183645E+02 0.121619E+00 + hartree potentials : 0.351062E-01 0.232491E-03 + ion-ion interaction : 0.200820E+01 0.132994E-01 + structure factors : 0.379029E+00 0.251012E-02 + phase factors : 0.770092E-04 0.509995E-06 + masking and packing : 0.132181E+01 0.875370E-02 + queue fft : 0.211119E+02 0.139814E+00 + queue fft (serial) : 0.150489E+02 0.996618E-01 + queue fft (message passing): 0.517517E+01 0.342727E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:20 2011 <<< +warning: line search wanted E= -207.308422 found E= -207.297243 Flipped sign to alpha= 0.00 + + -------- + Step 36 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82727611 9.23156487 4.66639769 + 2 Si 14.0000 5.34860084 10.64056197 11.37319152 + 3 Si 14.0000 1.83108997 14.61649282 4.66880362 + 4 Si 14.0000 5.34478699 5.25563402 11.37078558 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32494244 17.51222351 16.03862683 + 7 Mg 12.0000 2.85093452 2.35990334 0.00096238 + 8 O 8.0000 1.30868260 13.86370472 1.88625569 + 9 O 8.0000 5.86719435 6.00842212 14.15333351 + 10 O 8.0000 4.14087261 10.81160047 1.80605774 + 11 O 8.0000 3.03500434 9.06052638 14.23353146 + 12 O 8.0000 1.30240924 8.48104008 1.88625569 + 13 O 8.0000 5.87346771 11.39108676 14.15333351 + 14 O 8.0000 0.62617814 16.51690681 5.58338100 + 15 O 8.0000 6.54969881 3.35522003 10.45620820 + 16 O 8.0000 3.48133423 15.90138404 5.60423247 + 17 O 8.0000 3.69454272 3.97074281 10.43535673 + 18 O 8.0000 1.89840259 12.18816829 5.58819288 + 19 O 8.0000 5.27747436 7.68395856 10.45139632 + 20 H 1.0000 4.39948251 11.21894297 3.25603661 + 21 H 1.0000 2.77639444 8.65318388 12.78355259 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.473 4.382 16.040 > + a= 5.742 b= 16.157 c= 16.693 + alpha= 74.780 beta= 86.724 gamma= 96.669 + omega= 1477.9 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990403401149 48.00000000000001 9.5965988514024048E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.473 4.382 16.040 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.693 + alpha= 74.780 beta= 86.724 gamma= 96.669 + omega= 1477.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99304976 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:41:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073063108E+03 -0.31537E-05 0.15531E-03 + 20 -0.2073063192E+03 -0.23229E-06 0.56132E-06 + 30 -0.2073063203E+03 -0.50356E-07 0.10767E-06 + 40 -0.2073063207E+03 -0.35274E-07 0.55396E-07 + 50 -0.2073063209E+03 -0.17284E-07 0.59416E-07 + 60 -0.2073063210E+03 -0.26918E-08 0.89297E-08 + 70 -0.2073063210E+03 -0.93753E-09 0.91404E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073063210E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1474227917E+02 ( -0.30713E+00/electron) + hartree energy : 0.1255511114E+03 ( 0.26156E+01/electron) + exc-corr energy : -0.5113374074E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8197024892E+02 ( -0.39033E+01/ion) + + kinetic (planewave) : 0.1453170959E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434544973E+03 ( -0.71553E+01/electron) + V_nl (planewave) : -0.1616041340E+01 ( -0.33668E-01/electron) + V_Coul (planewave) : 0.2511022228E+03 ( 0.52313E+01/electron) + V_xc. (planewave) : -0.6609105921E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101449035E+01 + + orbital energies: + 0.2185041E+00 ( 5.946eV) + 0.1954962E+00 ( 5.320eV) + 0.1821116E+00 ( 4.956eV) + 0.1595822E+00 ( 4.342eV) + 0.1523454E+00 ( 4.146eV) + 0.1511803E+00 ( 4.114eV) + 0.1438877E+00 ( 3.915eV) + 0.1264500E+00 ( 3.441eV) + 0.1246186E+00 ( 3.391eV) + 0.1201184E+00 ( 3.269eV) + 0.8352561E-01 ( 2.273eV) + 0.7567495E-01 ( 2.059eV) + 0.7008694E-01 ( 1.907eV) + 0.5922553E-01 ( 1.612eV) + 0.4527269E-01 ( 1.232eV) + 0.4126073E-01 ( 1.123eV) + 0.3099412E-01 ( 0.843eV) + 0.2489877E-01 ( 0.678eV) + 0.1930370E-01 ( 0.525eV) + 0.1150837E-01 ( 0.313eV) + -0.2522824E-01 ( -0.687eV) + -0.3028054E-01 ( -0.824eV) + -0.5492742E-01 ( -1.495eV) + -0.6950016E-01 ( -1.891eV) + -0.7108872E-01 ( -1.934eV) + -0.7452310E-01 ( -2.028eV) + -0.8742127E-01 ( -2.379eV) + -0.1071143E+00 ( -2.915eV) + -0.1275305E+00 ( -3.470eV) + -0.1399028E+00 ( -3.807eV) + -0.1790372E+00 ( -4.872eV) + -0.1811237E+00 ( -4.929eV) + -0.1870148E+00 ( -5.089eV) + -0.1932156E+00 ( -5.258eV) + -0.3176320E+00 ( -8.643eV) + -0.3181766E+00 ( -8.658eV) + -0.4525322E+00 ( -12.314eV) + -0.4527494E+00 ( -12.320eV) + -0.4681534E+00 ( -12.739eV) + -0.4803705E+00 ( -13.072eV) + -0.5848143E+00 ( -15.914eV) + -0.5929738E+00 ( -16.136eV) + -0.5956199E+00 ( -16.208eV) + -0.5974898E+00 ( -16.259eV) + -0.6953004E+00 ( -18.920eV) + -0.6978129E+00 ( -18.989eV) + -0.8124535E+00 ( -22.108eV) + -0.8131983E+00 ( -22.128eV) + + Total PSPW energy : -0.2073063210E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52635 -0.01607 0.01297 ) + ( 0.04663 -0.01266 -0.07997 ) + ( 0.02715 -0.08806 0.03609 ) + =================================================== + |S| = 0.54405E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.487E+08 atm + + + dE/da = -0.52820 + dE/db = -0.01266 + dE/dc = 0.01482 + dE/dalpha = 1.42880 + dE/dbeta = -0.16195 + dE/dgamma = 0.12903 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596536E+01 + main loop : 0.728983E+02 + epilogue : 0.617700E-01 + total : 0.789254E+02 + cputime/step: 0.470311E+00 ( 155 evalulations, 67 linesearches) + + +Time spent doing total step + FFTs : 0.589994E+00 0.380641E-02 + dot products : 0.169897E+02 0.109611E+00 + geodesic : 0.101186E+02 0.652814E-01 + ffm_dgemm : 0.236411E+01 0.152524E-01 + fmf_dgemm : 0.796168E+01 0.513657E-01 + m_diagonalize : 0.795610E-01 0.513297E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109335E+01 0.705388E-02 + local pseudopotentials : 0.782895E-02 0.505094E-04 + non-local pseudopotentials : 0.209466E+02 0.135140E+00 + hartree potentials : 0.361164E-01 0.233009E-03 + ion-ion interaction : 0.290789E+01 0.187606E-01 + structure factors : 0.421957E+00 0.272231E-02 + phase factors : 0.848770E-04 0.547594E-06 + masking and packing : 0.137947E+01 0.889982E-02 + queue fft : 0.217146E+02 0.140094E+00 + queue fft (serial) : 0.154450E+02 0.996453E-01 + queue fft (message passing): 0.534140E+01 0.344607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -207.30632103 -3.2D-03 1.42880 0.18509 0.00025 0.00186 9263.9 + ok + + Limiting step in negative mode 1 eval=-8.8D-01 grad= 1.4D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-1.1D-02 grad= 4.0D-03 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.43 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99759156859952 48.00000000000000 2.4084314004824137E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.705 -0.666 0.000 > + a2=< 0.000 16.118 0.000 > + a3=< 1.526 5.008 15.839 > + reciprocal: b1=< 1.101 0.000 -0.106 > + b2=< 0.045 0.390 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.744 b= 16.118 c= 16.682 + alpha= 72.530 beta= 86.787 gamma= 96.656 + omega= 1456.4 + + density cutoff= 21.000 fft= 14x 32x 36( 3310 waves 3310 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3310 waves 3310 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00996663 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072150520E+03 -0.37384E-03 0.19163E-01 + 20 -0.2072162314E+03 -0.44108E-04 0.12581E-03 + 30 -0.2072164292E+03 -0.92163E-05 0.27212E-04 + 40 -0.2072165060E+03 -0.76262E-05 0.12621E-04 + 50 -0.2072165665E+03 -0.37927E-05 0.15892E-04 + 60 -0.2072165863E+03 -0.10296E-05 0.39462E-05 + 70 -0.2072165913E+03 -0.22379E-06 0.48578E-06 + 80 -0.2072165925E+03 -0.75460E-07 0.64165E-07 + 90 -0.2072165929E+03 -0.31991E-07 0.42214E-07 + 100 -0.2072165931E+03 -0.62725E-08 0.13497E-07 + 110 -0.2072165931E+03 -0.97090E-09 0.16901E-08 + 120 -0.2072165931E+03 -0.80355E-09 0.80861E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072165931E+03 ( -0.98675E+01/ion) + total orbital energy: -0.1426131545E+02 ( -0.29711E+00/electron) + hartree energy : 0.1236122819E+03 ( 0.25753E+01/electron) + exc-corr energy : -0.5118114411E+02 ( -0.10663E+01/electron) + ion-ion energy : -0.8431115344E+02 ( -0.40148E+01/ion) + + kinetic (planewave) : 0.1453132700E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3391696452E+03 ( -0.70660E+01/electron) + V_nl (planewave) : -0.1480202200E+01 ( -0.30838E-01/electron) + V_Coul (planewave) : 0.2472245638E+03 ( 0.51505E+01/electron) + V_xc. (planewave) : -0.6614930178E+02 ( -0.13781E+01/electron) + Virial Coefficient : -0.1098141866E+01 + + orbital energies: + 0.2259837E+00 ( 6.149eV) + 0.2035879E+00 ( 5.540eV) + 0.1909872E+00 ( 5.197eV) + 0.1673862E+00 ( 4.555eV) + 0.1596800E+00 ( 4.345eV) + 0.1585407E+00 ( 4.314eV) + 0.1525037E+00 ( 4.150eV) + 0.1357015E+00 ( 3.693eV) + 0.1307369E+00 ( 3.558eV) + 0.1267979E+00 ( 3.450eV) + 0.8847504E-01 ( 2.408eV) + 0.7839840E-01 ( 2.133eV) + 0.7556950E-01 ( 2.056eV) + 0.6853410E-01 ( 1.865eV) + 0.5049327E-01 ( 1.374eV) + 0.4707760E-01 ( 1.281eV) + 0.3634443E-01 ( 0.989eV) + 0.3247042E-01 ( 0.884eV) + 0.2440576E-01 ( 0.664eV) + 0.1517713E-01 ( 0.413eV) + -0.2483116E-01 ( -0.676eV) + -0.3000701E-01 ( -0.817eV) + -0.5065676E-01 ( -1.378eV) + -0.6674879E-01 ( -1.816eV) + -0.6786086E-01 ( -1.847eV) + -0.7320947E-01 ( -1.992eV) + -0.8333190E-01 ( -2.268eV) + -0.1040167E+00 ( -2.830eV) + -0.1236369E+00 ( -3.364eV) + -0.1376719E+00 ( -3.746eV) + -0.1746111E+00 ( -4.751eV) + -0.1773297E+00 ( -4.825eV) + -0.1822623E+00 ( -4.960eV) + -0.1858785E+00 ( -5.058eV) + -0.3116926E+00 ( -8.482eV) + -0.3121966E+00 ( -8.495eV) + -0.4445514E+00 ( -12.097eV) + -0.4447582E+00 ( -12.103eV) + -0.4598216E+00 ( -12.512eV) + -0.4723969E+00 ( -12.855eV) + -0.5807543E+00 ( -15.803eV) + -0.5893593E+00 ( -16.037eV) + -0.5953692E+00 ( -16.201eV) + -0.5980448E+00 ( -16.274eV) + -0.6954690E+00 ( -18.925eV) + -0.6983176E+00 ( -19.002eV) + -0.8070067E+00 ( -21.960eV) + -0.8077176E+00 ( -21.979eV) + + Total PSPW energy : -0.2072165931E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.536603E+01 + main loop : 0.993787E+02 + epilogue : 0.574751E-01 + total : 0.104802E+03 + cputime/step: 0.392801E+00 ( 253 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.760913E+00 0.300756E-02 + dot products : 0.261077E+02 0.103193E+00 + geodesic : 0.183750E+02 0.726284E-01 + ffm_dgemm : 0.373142E+01 0.147487E-01 + fmf_dgemm : 0.123140E+02 0.486720E-01 + m_diagonalize : 0.129806E+00 0.513066E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.158907E+01 0.628089E-02 + local pseudopotentials : 0.110722E-02 0.437635E-05 + non-local pseudopotentials : 0.294303E+02 0.116325E+00 + hartree potentials : 0.582376E-01 0.230188E-03 + ion-ion interaction : 0.344264E+01 0.136073E-01 + structure factors : 0.626298E+00 0.247549E-02 + phase factors : 0.748634E-04 0.295903E-06 + masking and packing : 0.199324E+01 0.787842E-02 + queue fft : 0.314416E+02 0.124275E+00 + queue fft (serial) : 0.224925E+02 0.889032E-01 + queue fft (message passing): 0.760600E+01 0.300632E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:24 2011 <<< + Line search: + step= 0.43 grad=-1.3D-01 hess= 7.8D-01 energy= -207.216593 mode=bracket + new step= 0.08 predicted energy= -207.311854 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99975570055925 48.00000000000000 2.4429944075166077E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.149 0.000 > + a3=< 1.483 4.504 16.003 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.149 c= 16.690 + alpha= 74.343 beta= 86.736 gamma= 96.667 + omega= 1473.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3374 waves 3374 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3374 waves 3374 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99622412 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072913602E+03 -0.25890E-03 0.13927E-01 + 20 -0.2072921675E+03 -0.31414E-04 0.86475E-04 + 30 -0.2072923184E+03 -0.76054E-05 0.23430E-04 + 40 -0.2072923910E+03 -0.76960E-05 0.14900E-04 + - 10 steepest descent iterations performed + 50 -0.2072924248E+03 -0.21641E-05 0.22411E-05 + 60 -0.2072924444E+03 -0.17510E-05 0.50591E-05 + 70 -0.2072924569E+03 -0.86331E-06 0.28721E-05 + 80 -0.2072924614E+03 -0.12204E-06 0.92155E-06 + 90 -0.2072924618E+03 -0.18035E-07 0.28719E-07 + 100 -0.2072924619E+03 -0.25099E-08 0.47123E-08 + 110 -0.2072924619E+03 -0.90178E-09 0.13850E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072924619E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1465547970E+02 ( -0.30532E+00/electron) + hartree energy : 0.1251689695E+03 ( 0.26077E+01/electron) + exc-corr energy : -0.5114335016E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8242761151E+02 ( -0.39251E+01/ion) + + kinetic (planewave) : 0.1453187747E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3426152438E+03 ( -0.71378E+01/electron) + V_nl (planewave) : -0.1594000522E+01 ( -0.33208E-01/electron) + V_Coul (planewave) : 0.2503379389E+03 ( 0.52154E+01/electron) + V_xc. (planewave) : -0.6610294897E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100850559E+01 + + orbital energies: + 0.2200959E+00 ( 5.989eV) + 0.1973051E+00 ( 5.369eV) + 0.1839156E+00 ( 5.005eV) + 0.1611678E+00 ( 4.386eV) + 0.1542626E+00 ( 4.198eV) + 0.1528925E+00 ( 4.160eV) + 0.1448413E+00 ( 3.941eV) + 0.1277841E+00 ( 3.477eV) + 0.1255041E+00 ( 3.415eV) + 0.1210986E+00 ( 3.295eV) + 0.8429579E-01 ( 2.294eV) + 0.7616506E-01 ( 2.073eV) + 0.7105200E-01 ( 1.933eV) + 0.6118916E-01 ( 1.665eV) + 0.4618633E-01 ( 1.257eV) + 0.4244164E-01 ( 1.155eV) + 0.3199726E-01 ( 0.871eV) + 0.2654319E-01 ( 0.722eV) + 0.1994933E-01 ( 0.543eV) + 0.1197137E-01 ( 0.326eV) + -0.2539803E-01 ( -0.691eV) + -0.3026095E-01 ( -0.823eV) + -0.5436445E-01 ( -1.479eV) + -0.6921393E-01 ( -1.883eV) + -0.7077881E-01 ( -1.926eV) + -0.7362856E-01 ( -2.004eV) + -0.8696323E-01 ( -2.366eV) + -0.1066007E+00 ( -2.901eV) + -0.1265290E+00 ( -3.443eV) + -0.1393364E+00 ( -3.792eV) + -0.1783562E+00 ( -4.853eV) + -0.1801608E+00 ( -4.902eV) + -0.1862576E+00 ( -5.068eV) + -0.1923000E+00 ( -5.233eV) + -0.3166696E+00 ( -8.617eV) + -0.3171859E+00 ( -8.631eV) + -0.4511982E+00 ( -12.278eV) + -0.4514173E+00 ( -12.284eV) + -0.4667133E+00 ( -12.700eV) + -0.4789986E+00 ( -13.034eV) + -0.5839898E+00 ( -15.891eV) + -0.5922453E+00 ( -16.116eV) + -0.5954714E+00 ( -16.204eV) + -0.5974692E+00 ( -16.258eV) + -0.6952196E+00 ( -18.918eV) + -0.6977889E+00 ( -18.988eV) + -0.8115765E+00 ( -22.084eV) + -0.8123064E+00 ( -22.104eV) + + Total PSPW energy : -0.2072924619E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602040E+01 + main loop : 0.990810E+02 + epilogue : 0.608559E-01 + total : 0.105162E+03 + cputime/step: 0.406070E+00 ( 244 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.806343E+00 0.330468E-02 + dot products : 0.252756E+02 0.103589E+00 + geodesic : 0.157289E+02 0.644626E-01 + ffm_dgemm : 0.401358E+01 0.164491E-01 + fmf_dgemm : 0.116387E+02 0.476997E-01 + m_diagonalize : 0.121992E+00 0.499969E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172048E+01 0.705116E-02 + local pseudopotentials : 0.115991E-02 0.475371E-05 + non-local pseudopotentials : 0.293869E+02 0.120438E+00 + hartree potentials : 0.546467E-01 0.223962E-03 + ion-ion interaction : 0.315522E+01 0.129312E-01 + structure factors : 0.601926E+00 0.246691E-02 + phase factors : 0.901222E-04 0.369353E-06 + masking and packing : 0.212068E+01 0.869129E-02 + queue fft : 0.341059E+02 0.139778E+00 + queue fft (serial) : 0.243243E+02 0.996897E-01 + queue fft (message passing): 0.834750E+01 0.342111E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996209079602 47.99999999999999 3.7909203975061700E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.475 4.413 16.030 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.155 c= 16.692 + alpha= 74.670 beta= 86.727 gamma= 96.669 + omega= 1476.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99383816 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072998074E+03 -0.85782E-05 0.43907E-03 + 20 -0.2072998320E+03 -0.79241E-06 0.22736E-05 + 30 -0.2072998353E+03 -0.12273E-06 0.50618E-06 + 40 -0.2072998360E+03 -0.51110E-07 0.69544E-07 + 50 -0.2072998365E+03 -0.33335E-07 0.94309E-07 + 60 -0.2072998366E+03 -0.68456E-08 0.34834E-07 + 70 -0.2072998367E+03 -0.18156E-08 0.68892E-08 + 80 -0.2072998367E+03 -0.92669E-09 0.58075E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:47:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072998367E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471794970E+02 ( -0.30662E+00/electron) + hartree energy : 0.1254549075E+03 ( 0.26136E+01/electron) + exc-corr energy : -0.5113565804E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8208471488E+02 ( -0.39088E+01/ion) + + kinetic (planewave) : 0.1453114646E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3432383220E+03 ( -0.71508E+01/electron) + V_nl (planewave) : -0.1607513820E+01 ( -0.33490E-01/electron) + V_Coul (planewave) : 0.2509098150E+03 ( 0.52273E+01/electron) + V_xc. (planewave) : -0.6609339343E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101285537E+01 + + orbital energies: + 0.2188954E+00 ( 5.956eV) + 0.1961457E+00 ( 5.337eV) + 0.1826165E+00 ( 4.969eV) + 0.1601303E+00 ( 4.357eV) + 0.1528208E+00 ( 4.158eV) + 0.1516395E+00 ( 4.126eV) + 0.1441144E+00 ( 3.922eV) + 0.1267917E+00 ( 3.450eV) + 0.1247625E+00 ( 3.395eV) + 0.1203367E+00 ( 3.275eV) + 0.8372868E-01 ( 2.278eV) + 0.7589700E-01 ( 2.065eV) + 0.7037199E-01 ( 1.915eV) + 0.5992220E-01 ( 1.631eV) + 0.4551940E-01 ( 1.239eV) + 0.4174511E-01 ( 1.136eV) + 0.3144424E-01 ( 0.856eV) + 0.2530289E-01 ( 0.689eV) + 0.1949322E-01 ( 0.530eV) + 0.1165934E-01 ( 0.317eV) + -0.2514185E-01 ( -0.684eV) + -0.3022132E-01 ( -0.822eV) + -0.5475208E-01 ( -1.490eV) + -0.6939895E-01 ( -1.888eV) + -0.7096618E-01 ( -1.931eV) + -0.7428694E-01 ( -2.021eV) + -0.8726738E-01 ( -2.375eV) + -0.1068870E+00 ( -2.909eV) + -0.1271618E+00 ( -3.460eV) + -0.1397429E+00 ( -3.803eV) + -0.1788681E+00 ( -4.867eV) + -0.1808057E+00 ( -4.920eV) + -0.1868401E+00 ( -5.084eV) + -0.1930064E+00 ( -5.252eV) + -0.3175946E+00 ( -8.642eV) + -0.3181531E+00 ( -8.657eV) + -0.4523778E+00 ( -12.310eV) + -0.4525867E+00 ( -12.316eV) + -0.4677009E+00 ( -12.727eV) + -0.4799361E+00 ( -13.060eV) + -0.5845365E+00 ( -15.906eV) + -0.5927377E+00 ( -16.129eV) + -0.5955333E+00 ( -16.205eV) + -0.5974179E+00 ( -16.257eV) + -0.6951572E+00 ( -18.916eV) + -0.6976926E+00 ( -18.985eV) + -0.8124013E+00 ( -22.107eV) + -0.8131398E+00 ( -22.127eV) + + Total PSPW energy : -0.2072998367E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596963E+01 + main loop : 0.740931E+02 + epilogue : 0.609751E-01 + total : 0.801237E+02 + cputime/step: 0.402680E+00 ( 184 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.606296E+00 0.329508E-02 + dot products : 0.186580E+02 0.101402E+00 + geodesic : 0.114963E+02 0.624797E-01 + ffm_dgemm : 0.270292E+01 0.146898E-01 + fmf_dgemm : 0.890806E+01 0.484134E-01 + m_diagonalize : 0.922306E-01 0.501253E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.129822E+01 0.705552E-02 + local pseudopotentials : 0.110793E-02 0.602136E-05 + non-local pseudopotentials : 0.225027E+02 0.122297E+00 + hartree potentials : 0.423784E-01 0.230318E-03 + ion-ion interaction : 0.229466E+01 0.124710E-01 + structure factors : 0.451777E+00 0.245531E-02 + phase factors : 0.782013E-04 0.425007E-06 + masking and packing : 0.160289E+01 0.871138E-02 + queue fft : 0.255479E+02 0.138847E+00 + queue fft (serial) : 0.183215E+02 0.995734E-01 + queue fft (message passing): 0.609171E+01 0.331071E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:47:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:47:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992408026104 48.00000000000000 7.5919738961260919E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.159 0.000 > + a3=< 1.470 4.352 16.049 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.159 c= 16.693 + alpha= 74.889 beta= 86.721 gamma= 96.670 + omega= 1478.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99226484 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:47:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073018630E+03 -0.44619E-05 0.18768E-03 + 20 -0.2073018761E+03 -0.42699E-06 0.14222E-05 + 30 -0.2073018781E+03 -0.84682E-07 0.29368E-06 + 40 -0.2073018786E+03 -0.44692E-07 0.67914E-07 + 50 -0.2073018790E+03 -0.27377E-07 0.75402E-07 + 60 -0.2073018791E+03 -0.67864E-08 0.25940E-07 + 70 -0.2073018792E+03 -0.92587E-09 0.36388E-08 + 80 -0.2073018792E+03 -0.69994E-09 0.53598E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073018792E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1476475094E+02 ( -0.30760E+00/electron) + hartree energy : 0.1256376042E+03 ( 0.26175E+01/electron) + exc-corr energy : -0.5112959652E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8185569934E+02 ( -0.38979E+01/ion) + + kinetic (planewave) : 0.1452931669E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3436402857E+03 ( -0.71592E+01/electron) + V_nl (planewave) : -0.1607068804E+01 ( -0.33481E-01/electron) + V_Coul (planewave) : 0.2512752085E+03 ( 0.52349E+01/electron) + V_xc. (planewave) : -0.6608577186E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101620408E+01 + + orbital energies: + 0.2182225E+00 ( 5.938eV) + 0.1951344E+00 ( 5.310eV) + 0.1817531E+00 ( 4.946eV) + 0.1593058E+00 ( 4.335eV) + 0.1520692E+00 ( 4.138eV) + 0.1508402E+00 ( 4.105eV) + 0.1437067E+00 ( 3.910eV) + 0.1260912E+00 ( 3.431eV) + 0.1244416E+00 ( 3.386eV) + 0.1197884E+00 ( 3.260eV) + 0.8332539E-01 ( 2.267eV) + 0.7556079E-01 ( 2.056eV) + 0.6986431E-01 ( 1.901eV) + 0.5883491E-01 ( 1.601eV) + 0.4510241E-01 ( 1.227eV) + 0.4098903E-01 ( 1.115eV) + 0.3078181E-01 ( 0.838eV) + 0.2455283E-01 ( 0.668eV) + 0.1916268E-01 ( 0.521eV) + 0.1140992E-01 ( 0.310eV) + -0.2526323E-01 ( -0.687eV) + -0.3026714E-01 ( -0.824eV) + -0.5506894E-01 ( -1.499eV) + -0.6962708E-01 ( -1.895eV) + -0.7111751E-01 ( -1.935eV) + -0.7472146E-01 ( -2.033eV) + -0.8759634E-01 ( -2.384eV) + -0.1072444E+00 ( -2.918eV) + -0.1276931E+00 ( -3.475eV) + -0.1399924E+00 ( -3.809eV) + -0.1792424E+00 ( -4.877eV) + -0.1813353E+00 ( -4.934eV) + -0.1872866E+00 ( -5.096eV) + -0.1934158E+00 ( -5.263eV) + -0.3180772E+00 ( -8.655eV) + -0.3186100E+00 ( -8.670eV) + -0.4530064E+00 ( -12.327eV) + -0.4532398E+00 ( -12.333eV) + -0.4685393E+00 ( -12.750eV) + -0.4807414E+00 ( -13.082eV) + -0.5850594E+00 ( -15.920eV) + -0.5931952E+00 ( -16.142eV) + -0.5957437E+00 ( -16.211eV) + -0.5975814E+00 ( -16.261eV) + -0.6953757E+00 ( -18.922eV) + -0.6978743E+00 ( -18.990eV) + -0.8128257E+00 ( -22.118eV) + -0.8135715E+00 ( -22.139eV) + + Total PSPW energy : -0.2073018792E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601579E+01 + main loop : 0.688352E+02 + epilogue : 0.604858E-01 + total : 0.749115E+02 + cputime/step: 0.412187E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.551284E+00 0.330110E-02 + dot products : 0.173390E+02 0.103826E+00 + geodesic : 0.107349E+02 0.642808E-01 + ffm_dgemm : 0.269098E+01 0.161137E-01 + fmf_dgemm : 0.813510E+01 0.487132E-01 + m_diagonalize : 0.836411E-01 0.500845E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117825E+01 0.705537E-02 + local pseudopotentials : 0.112009E-02 0.670713E-05 + non-local pseudopotentials : 0.203949E+02 0.122125E+00 + hartree potentials : 0.374024E-01 0.223966E-03 + ion-ion interaction : 0.229382E+01 0.137354E-01 + structure factors : 0.429955E+00 0.257458E-02 + phase factors : 0.736713E-04 0.441146E-06 + masking and packing : 0.159530E+01 0.955269E-02 + queue fft : 0.241872E+02 0.144834E+00 + queue fft (serial) : 0.170297E+02 0.101974E+00 + queue fft (message passing): 0.615634E+01 0.368643E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:44 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984199708543 48.00000000000001 1.5800291457424009E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.475 4.413 16.030 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.692 + alpha= 74.670 beta= 86.727 gamma= 96.669 + omega= 1477.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99378887 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072998333E+03 -0.43255E-05 0.17308E-03 + 20 -0.2072998462E+03 -0.41842E-06 0.14178E-05 + 30 -0.2072998481E+03 -0.78268E-07 0.28138E-06 + 40 -0.2072998486E+03 -0.39302E-07 0.59729E-07 + 50 -0.2072998489E+03 -0.25484E-07 0.67745E-07 + 60 -0.2072998491E+03 -0.71158E-08 0.27227E-07 + 70 -0.2072998491E+03 -0.94278E-09 0.40020E-08 + 80 -0.2072998491E+03 -0.74981E-09 0.52862E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:49:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072998491E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471943076E+02 ( -0.30665E+00/electron) + hartree energy : 0.1254563149E+03 ( 0.26137E+01/electron) + exc-corr energy : -0.5113519844E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8208170181E+02 ( -0.39087E+01/ion) + + kinetic (planewave) : 0.1453089522E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3432410815E+03 ( -0.71509E+01/electron) + V_nl (planewave) : -0.1607134365E+01 ( -0.33482E-01/electron) + V_Coul (planewave) : 0.2509126298E+03 ( 0.52273E+01/electron) + V_xc. (planewave) : -0.6609279681E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101297481E+01 + + orbital energies: + 0.2188702E+00 ( 5.956eV) + 0.1961184E+00 ( 5.337eV) + 0.1825877E+00 ( 4.969eV) + 0.1601104E+00 ( 4.357eV) + 0.1528088E+00 ( 4.158eV) + 0.1516249E+00 ( 4.126eV) + 0.1440943E+00 ( 3.921eV) + 0.1267715E+00 ( 3.450eV) + 0.1247445E+00 ( 3.394eV) + 0.1203190E+00 ( 3.274eV) + 0.8371363E-01 ( 2.278eV) + 0.7588295E-01 ( 2.065eV) + 0.7036032E-01 ( 1.915eV) + 0.5989619E-01 ( 1.630eV) + 0.4550989E-01 ( 1.238eV) + 0.4173544E-01 ( 1.136eV) + 0.3143284E-01 ( 0.855eV) + 0.2528875E-01 ( 0.688eV) + 0.1948412E-01 ( 0.530eV) + 0.1164081E-01 ( 0.317eV) + -0.2515562E-01 ( -0.685eV) + -0.3023522E-01 ( -0.823eV) + -0.5476265E-01 ( -1.490eV) + -0.6941196E-01 ( -1.889eV) + -0.7097851E-01 ( -1.931eV) + -0.7429746E-01 ( -2.022eV) + -0.8728360E-01 ( -2.375eV) + -0.1069006E+00 ( -2.909eV) + -0.1271766E+00 ( -3.461eV) + -0.1397579E+00 ( -3.803eV) + -0.1788828E+00 ( -4.868eV) + -0.1808145E+00 ( -4.920eV) + -0.1868433E+00 ( -5.084eV) + -0.1930152E+00 ( -5.252eV) + -0.3176116E+00 ( -8.643eV) + -0.3181700E+00 ( -8.658eV) + -0.4523916E+00 ( -12.310eV) + -0.4526004E+00 ( -12.316eV) + -0.4677306E+00 ( -12.728eV) + -0.4799659E+00 ( -13.061eV) + -0.5845599E+00 ( -15.907eV) + -0.5927549E+00 ( -16.130eV) + -0.5955379E+00 ( -16.206eV) + -0.5974261E+00 ( -16.257eV) + -0.6951668E+00 ( -18.917eV) + -0.6977018E+00 ( -18.986eV) + -0.8124192E+00 ( -22.107eV) + -0.8131576E+00 ( -22.127eV) + + Total PSPW energy : -0.2072998491E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598386E+01 + main loop : 0.670425E+02 + epilogue : 0.613630E-01 + total : 0.730877E+02 + cputime/step: 0.408796E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.545278E+00 0.332486E-02 + dot products : 0.168066E+02 0.102479E+00 + geodesic : 0.105795E+02 0.645094E-01 + ffm_dgemm : 0.249877E+01 0.152364E-01 + fmf_dgemm : 0.819267E+01 0.499553E-01 + m_diagonalize : 0.847588E-01 0.516822E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115659E+01 0.705236E-02 + local pseudopotentials : 0.112915E-02 0.688506E-05 + non-local pseudopotentials : 0.202264E+02 0.123332E+00 + hartree potentials : 0.384531E-01 0.234470E-03 + ion-ion interaction : 0.229374E+01 0.139862E-01 + structure factors : 0.425016E+00 0.259156E-02 + phase factors : 0.748634E-04 0.456484E-06 + masking and packing : 0.143580E+01 0.875491E-02 + queue fft : 0.227877E+02 0.138949E+00 + queue fft (serial) : 0.163261E+02 0.995497E-01 + queue fft (message passing): 0.544586E+01 0.332064E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:49:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:49:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.475 4.413 16.030 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.692 + alpha= 74.670 beta= 86.727 gamma= 96.669 + omega= 1477.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99369029 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073023829E+03 -0.55076E-07 0.23835E-05 + 20 -0.2073023832E+03 -0.13425E-07 0.55876E-07 + 30 -0.2073023832E+03 -0.52366E-08 0.21537E-07 + 40 -0.2073023833E+03 -0.26018E-08 0.52817E-08 + 50 -0.2073023833E+03 -0.88779E-09 0.33333E-08 + 60 -0.2073023833E+03 -0.76764E-09 0.15262E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073023833E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1472291351E+02 ( -0.30673E+00/electron) + hartree energy : 0.1254612794E+03 ( 0.26138E+01/electron) + exc-corr energy : -0.5113478284E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8207567661E+02 ( -0.39084E+01/ion) + + kinetic (planewave) : 0.1453100278E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3432538334E+03 ( -0.71511E+01/electron) + V_nl (planewave) : -0.1609397622E+01 ( -0.33529E-01/electron) + V_Coul (planewave) : 0.2509225589E+03 ( 0.52276E+01/electron) + V_xc. (planewave) : -0.6609226910E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101320698E+01 + + orbital energies: + 0.2187662E+00 ( 5.953eV) + 0.1960617E+00 ( 5.335eV) + 0.1825207E+00 ( 4.967eV) + 0.1599577E+00 ( 4.353eV) + 0.1526607E+00 ( 4.154eV) + 0.1514568E+00 ( 4.121eV) + 0.1441112E+00 ( 3.921eV) + 0.1267738E+00 ( 3.450eV) + 0.1248162E+00 ( 3.396eV) + 0.1203897E+00 ( 3.276eV) + 0.8368557E-01 ( 2.277eV) + 0.7581355E-01 ( 2.063eV) + 0.7033808E-01 ( 1.914eV) + 0.5980160E-01 ( 1.627eV) + 0.4549430E-01 ( 1.238eV) + 0.4162426E-01 ( 1.133eV) + 0.3138221E-01 ( 0.854eV) + 0.2526069E-01 ( 0.687eV) + 0.1949455E-01 ( 0.530eV) + 0.1166001E-01 ( 0.317eV) + -0.2524472E-01 ( -0.687eV) + -0.3030949E-01 ( -0.825eV) + -0.5476079E-01 ( -1.490eV) + -0.6950334E-01 ( -1.891eV) + -0.7107501E-01 ( -1.934eV) + -0.7432101E-01 ( -2.022eV) + -0.8732011E-01 ( -2.376eV) + -0.1069771E+00 ( -2.911eV) + -0.1272695E+00 ( -3.463eV) + -0.1398103E+00 ( -3.804eV) + -0.1789419E+00 ( -4.869eV) + -0.1808456E+00 ( -4.921eV) + -0.1868378E+00 ( -5.084eV) + -0.1930263E+00 ( -5.253eV) + -0.3175663E+00 ( -8.641eV) + -0.3181213E+00 ( -8.657eV) + -0.4523545E+00 ( -12.309eV) + -0.4525634E+00 ( -12.315eV) + -0.4677607E+00 ( -12.729eV) + -0.4799986E+00 ( -13.062eV) + -0.5846480E+00 ( -15.909eV) + -0.5928100E+00 ( -16.131eV) + -0.5955158E+00 ( -16.205eV) + -0.5974279E+00 ( -16.257eV) + -0.6952257E+00 ( -18.918eV) + -0.6977598E+00 ( -18.987eV) + -0.8123961E+00 ( -22.107eV) + -0.8131351E+00 ( -22.127eV) + + Total PSPW energy : -0.2073023833E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.594354E+01 + main loop : 0.493899E+02 + epilogue : 0.653260E-01 + total : 0.553987E+02 + cputime/step: 0.422136E+00 ( 117 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.389051E+00 0.332522E-02 + dot products : 0.122858E+02 0.105007E+00 + geodesic : 0.761426E+01 0.650791E-01 + ffm_dgemm : 0.205568E+01 0.175699E-01 + fmf_dgemm : 0.580486E+01 0.496141E-01 + m_diagonalize : 0.599961E-01 0.512787E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.826327E+00 0.706262E-02 + local pseudopotentials : 0.108314E-02 0.925757E-05 + non-local pseudopotentials : 0.144420E+02 0.123436E+00 + hartree potentials : 0.255580E-01 0.218444E-03 + ion-ion interaction : 0.172112E+01 0.147105E-01 + structure factors : 0.307337E+00 0.262681E-02 + phase factors : 0.810623E-04 0.692840E-06 + masking and packing : 0.126079E+01 0.107760E-01 + queue fft : 0.178764E+02 0.152790E+00 + queue fft (serial) : 0.122263E+02 0.104498E+00 + queue fft (message passing): 0.489268E+01 0.418178E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:53 2011 <<< +warning: line search wanted E= -207.311854 found E= -207.292462 Giving up search, set alpha= 0.01 + + -------- + Step 37 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82766513 9.23554430 4.66506533 + 2 Si 14.0000 5.34955665 10.65094994 11.36994423 + 3 Si 14.0000 1.83147921 14.62016080 4.66747058 + 4 Si 14.0000 5.34574258 5.26633343 11.36753898 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32626270 17.52673352 16.03404746 + 7 Mg 12.0000 2.85095908 2.35976072 0.00096210 + 8 O 8.0000 1.30884475 13.86472171 1.88571712 + 9 O 8.0000 5.86837703 6.02177253 14.14929243 + 10 O 8.0000 4.14105266 10.81271158 1.80554208 + 11 O 8.0000 3.03616912 9.07378265 14.22946748 + 12 O 8.0000 1.30257133 8.48237072 1.88571712 + 13 O 8.0000 5.87465045 11.40412352 14.14929243 + 14 O 8.0000 0.62663020 16.52135274 5.58178683 + 15 O 8.0000 6.55059159 3.36514150 10.45322273 + 16 O 8.0000 3.48181248 15.90587998 5.60263234 + 17 O 8.0000 3.69540930 3.98061426 10.43237722 + 18 O 8.0000 1.89886596 12.19286840 5.58659733 + 19 O 8.0000 5.27835582 7.69362584 10.44841223 + 20 H 1.0000 4.39978079 11.22143466 3.25510694 + 21 H 1.0000 2.77744099 8.66505958 12.77990262 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.474 4.398 16.035 > + a= 5.742 b= 16.156 c= 16.692 + alpha= 74.725 beta= 86.726 gamma= 96.669 + omega= 1477.4 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998331609829 48.00000000000000 1.6683901705505377E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.474 4.398 16.035 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.692 + alpha= 74.725 beta= 86.726 gamma= 96.669 + omega= 1477.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99344352 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073028549E+03 -0.41915E-06 0.13026E-04 + 20 -0.2073028563E+03 -0.49664E-07 0.20025E-06 + 30 -0.2073028565E+03 -0.64578E-08 0.24818E-07 + 40 -0.2073028565E+03 -0.11960E-08 0.19012E-08 + 50 -0.2073028565E+03 -0.91907E-09 0.33128E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:51:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073028565E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1473066381E+02 ( -0.30689E+00/electron) + hartree energy : 0.1255021778E+03 ( 0.26146E+01/electron) + exc-corr energy : -0.5113456474E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8202749235E+02 ( -0.39061E+01/ion) + + kinetic (planewave) : 0.1453124300E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3433450577E+03 ( -0.71530E+01/electron) + V_nl (planewave) : -0.1610349503E+01 ( -0.33549E-01/electron) + V_Coul (planewave) : 0.2510043556E+03 ( 0.52293E+01/electron) + V_xc. (planewave) : -0.6609204219E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101372359E+01 + + orbital energies: + 0.2186702E+00 ( 5.950eV) + 0.1958080E+00 ( 5.328eV) + 0.1823573E+00 ( 4.962eV) + 0.1597988E+00 ( 4.348eV) + 0.1525888E+00 ( 4.152eV) + 0.1512925E+00 ( 4.117eV) + 0.1440990E+00 ( 3.921eV) + 0.1266599E+00 ( 3.447eV) + 0.1247442E+00 ( 3.394eV) + 0.1202550E+00 ( 3.272eV) + 0.8360525E-01 ( 2.275eV) + 0.7569412E-01 ( 2.060eV) + 0.7024266E-01 ( 1.911eV) + 0.5950991E-01 ( 1.619eV) + 0.4539285E-01 ( 1.235eV) + 0.4142723E-01 ( 1.127eV) + 0.3115858E-01 ( 0.848eV) + 0.2509143E-01 ( 0.683eV) + 0.1941679E-01 ( 0.528eV) + 0.1159352E-01 ( 0.315eV) + -0.2528849E-01 ( -0.688eV) + -0.3033536E-01 ( -0.825eV) + -0.5477161E-01 ( -1.490eV) + -0.6950913E-01 ( -1.891eV) + -0.7110682E-01 ( -1.935eV) + -0.7436337E-01 ( -2.024eV) + -0.8733843E-01 ( -2.377eV) + -0.1069935E+00 ( -2.911eV) + -0.1273923E+00 ( -3.467eV) + -0.1398149E+00 ( -3.805eV) + -0.1789508E+00 ( -4.870eV) + -0.1809760E+00 ( -4.925eV) + -0.1868795E+00 ( -5.085eV) + -0.1930847E+00 ( -5.254eV) + -0.3174866E+00 ( -8.639eV) + -0.3180076E+00 ( -8.653eV) + -0.4523597E+00 ( -12.309eV) + -0.4525768E+00 ( -12.315eV) + -0.4679684E+00 ( -12.734eV) + -0.4801941E+00 ( -13.067eV) + -0.5847741E+00 ( -15.913eV) + -0.5929305E+00 ( -16.135eV) + -0.5955903E+00 ( -16.207eV) + -0.5974849E+00 ( -16.259eV) + -0.6953105E+00 ( -18.921eV) + -0.6978389E+00 ( -18.989eV) + -0.8123329E+00 ( -22.105eV) + -0.8130778E+00 ( -22.125eV) + + Total PSPW energy : -0.2073028565E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52610 -0.01597 0.01284 ) + ( 0.04686 -0.01266 -0.08003 ) + ( 0.02672 -0.08821 0.03629 ) + =================================================== + |S| = 0.54385E+00 + pressure = -.167E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52799 + dE/db = -0.01266 + dE/dc = 0.01491 + dE/dalpha = 1.43112 + dE/dbeta = -0.15944 + dE/dgamma = 0.12700 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599189E+01 + main loop : 0.496585E+02 + epilogue : 0.605688E-01 + total : 0.557110E+02 + cputime/step: 0.496585E+00 ( 100 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.404612E+00 0.404612E-02 + dot products : 0.111049E+02 0.111049E+00 + geodesic : 0.589981E+01 0.589981E-01 + ffm_dgemm : 0.160274E+01 0.160274E-01 + fmf_dgemm : 0.475060E+01 0.475060E-01 + m_diagonalize : 0.502083E-01 0.502083E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.706042E+00 0.706042E-02 + local pseudopotentials : 0.815010E-02 0.815010E-04 + non-local pseudopotentials : 0.135397E+02 0.135397E+00 + hartree potentials : 0.216079E-01 0.216079E-03 + ion-ion interaction : 0.233431E+01 0.233431E-01 + structure factors : 0.295858E+00 0.295858E-02 + phase factors : 0.658035E-04 0.658035E-06 + masking and packing : 0.101918E+01 0.101918E-01 + queue fft : 0.147597E+02 0.147597E+00 + queue fft (serial) : 0.102993E+02 0.102993E+00 + queue fft (message passing): 0.385792E+01 0.385792E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:51:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 37 -207.30285652 3.5D-03 1.43112 0.18529 0.00016 0.00095 9813.1 + ok ok + + Limiting step in negative mode 1 eval=-2.0D+00 grad= 1.4D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-1.1D-02 grad=-1.2D-02 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:51:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99906455283476 48.00000000000001 9.3544716524007754E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.178 0.000 > + a3=< 1.501 4.737 15.894 > + reciprocal: b1=< 1.102 0.000 -0.104 > + b2=< 0.045 0.388 -0.120 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.743 b= 16.178 c= 16.652 + alpha= 73.475 beta= 86.760 gamma= 96.662 + omega= 1466.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00224142 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:51:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072884166E+03 -0.11535E-03 0.56321E-02 + 20 -0.2072887714E+03 -0.12004E-04 0.36591E-04 + 30 -0.2072888189E+03 -0.15871E-05 0.67992E-05 + 40 -0.2072888274E+03 -0.66167E-06 0.95799E-06 + 50 -0.2072888339E+03 -0.52372E-06 0.13488E-05 + 60 -0.2072888370E+03 -0.17254E-06 0.78033E-06 + 70 -0.2072888377E+03 -0.28487E-07 0.13938E-06 + 80 -0.2072888379E+03 -0.57478E-08 0.61753E-08 + 90 -0.2072888379E+03 -0.20339E-08 0.22242E-08 + 100 -0.2072888379E+03 -0.99021E-09 0.60541E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:53:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072888379E+03 ( -0.98709E+01/ion) + total orbital energy: -0.1447260506E+02 ( -0.30151E+00/electron) + hartree energy : 0.1244536852E+03 ( 0.25928E+01/electron) + exc-corr energy : -0.5116623416E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8332802442E+02 ( -0.39680E+01/ion) + + kinetic (planewave) : 0.1453886322E+03 ( 0.30289E+01/electron) + V_local (planewave) : -0.3410349768E+03 ( -0.71049E+01/electron) + V_nl (planewave) : -0.1601920001E+01 ( -0.33373E-01/electron) + V_Coul (planewave) : 0.2489073705E+03 ( 0.51856E+01/electron) + V_xc. (planewave) : -0.6613171096E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1099544269E+01 + + orbital energies: + 0.2225815E+00 ( 6.057eV) + 0.2002268E+00 ( 5.448eV) + 0.1864776E+00 ( 5.074eV) + 0.1634746E+00 ( 4.448eV) + 0.1564442E+00 ( 4.257eV) + 0.1552706E+00 ( 4.225eV) + 0.1479148E+00 ( 4.025eV) + 0.1310176E+00 ( 3.565eV) + 0.1272762E+00 ( 3.463eV) + 0.1231232E+00 ( 3.350eV) + 0.8663424E-01 ( 2.357eV) + 0.7759314E-01 ( 2.111eV) + 0.7331978E-01 ( 1.995eV) + 0.6445330E-01 ( 1.754eV) + 0.4835742E-01 ( 1.316eV) + 0.4513916E-01 ( 1.228eV) + 0.3426842E-01 ( 0.932eV) + 0.2980359E-01 ( 0.811eV) + 0.2196494E-01 ( 0.598eV) + 0.1348608E-01 ( 0.367eV) + -0.2484593E-01 ( -0.676eV) + -0.3002389E-01 ( -0.817eV) + -0.5287062E-01 ( -1.439eV) + -0.6864741E-01 ( -1.868eV) + -0.6964725E-01 ( -1.895eV) + -0.7293188E-01 ( -1.985eV) + -0.8613120E-01 ( -2.344eV) + -0.1060324E+00 ( -2.885eV) + -0.1249956E+00 ( -3.401eV) + -0.1386349E+00 ( -3.772eV) + -0.1769165E+00 ( -4.814eV) + -0.1781008E+00 ( -4.846eV) + -0.1836987E+00 ( -4.999eV) + -0.1895769E+00 ( -5.159eV) + -0.3143919E+00 ( -8.555eV) + -0.3149342E+00 ( -8.570eV) + -0.4480253E+00 ( -12.191eV) + -0.4482432E+00 ( -12.197eV) + -0.4640499E+00 ( -12.628eV) + -0.4765600E+00 ( -12.968eV) + -0.5823801E+00 ( -15.847eV) + -0.5901636E+00 ( -16.059eV) + -0.5942149E+00 ( -16.170eV) + -0.5970930E+00 ( -16.248eV) + -0.6948238E+00 ( -18.907eV) + -0.6975276E+00 ( -18.981eV) + -0.8094730E+00 ( -22.027eV) + -0.8101951E+00 ( -22.047eV) + + Total PSPW energy : -0.2072888379E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596602E+01 + main loop : 0.909341E+02 + epilogue : 0.612359E-01 + total : 0.969614E+02 + cputime/step: 0.409613E+00 ( 222 evalulations, 97 linesearches) + + +Time spent doing total step + FFTs : 0.730451E+00 0.329032E-02 + dot products : 0.227617E+02 0.102530E+00 + geodesic : 0.152160E+02 0.685403E-01 + ffm_dgemm : 0.348476E+01 0.156971E-01 + fmf_dgemm : 0.109704E+02 0.494162E-01 + m_diagonalize : 0.114270E+00 0.514732E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.156673E+01 0.705734E-02 + local pseudopotentials : 0.110102E-02 0.495954E-05 + non-local pseudopotentials : 0.263952E+02 0.118897E+00 + hartree potentials : 0.501394E-01 0.225853E-03 + ion-ion interaction : 0.286773E+01 0.129177E-01 + structure factors : 0.539706E+00 0.243111E-02 + phase factors : 0.829697E-04 0.373737E-06 + masking and packing : 0.201953E+01 0.909700E-02 + queue fft : 0.317295E+02 0.142926E+00 + queue fft (serial) : 0.224761E+02 0.101244E+00 + queue fft (message passing): 0.793387E+01 0.357382E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:53:25 2011 <<< + Line search: + step= 0.24 grad=-1.3D-01 hess= 7.8D-01 energy= -207.288838 mode=bracket + new step= 0.09 predicted energy= -207.308555 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:53:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981192999282 47.99999999999999 1.8807000717657729E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.163 0.000 > + a3=< 1.484 4.517 15.987 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.163 c= 16.678 + alpha= 74.288 beta= 86.738 gamma= 96.667 + omega= 1473.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3371 waves 3371 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3371 waves 3371 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99647095 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:53:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072897945E+03 -0.49233E-04 0.25237E-02 + 20 -0.2072899439E+03 -0.50877E-05 0.13727E-04 + 30 -0.2072899650E+03 -0.79203E-06 0.28562E-05 + 40 -0.2072899703E+03 -0.50824E-06 0.69996E-06 + 50 -0.2072899749E+03 -0.31500E-06 0.10882E-05 + 60 -0.2072899764E+03 -0.73058E-07 0.32384E-06 + 70 -0.2072899768E+03 -0.11447E-07 0.45205E-07 + 80 -0.2072899768E+03 -0.17685E-08 0.19765E-08 + 90 -0.2072899768E+03 -0.93040E-09 0.14928E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072899768E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1464353436E+02 ( -0.30507E+00/electron) + hartree energy : 0.1251228799E+03 ( 0.26067E+01/electron) + exc-corr energy : -0.5114350624E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8248316626E+02 ( -0.39278E+01/ion) + + kinetic (planewave) : 0.1453116378E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3425066091E+03 ( -0.71356E+01/electron) + V_nl (planewave) : -0.1591212875E+01 ( -0.33150E-01/electron) + V_Coul (planewave) : 0.2502457598E+03 ( 0.52135E+01/electron) + V_xc. (planewave) : -0.6610310995E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100773308E+01 + + orbital energies: + 0.2201763E+00 ( 5.991eV) + 0.1975774E+00 ( 5.376eV) + 0.1840020E+00 ( 5.007eV) + 0.1612320E+00 ( 4.387eV) + 0.1543658E+00 ( 4.201eV) + 0.1529067E+00 ( 4.161eV) + 0.1450775E+00 ( 3.948eV) + 0.1280274E+00 ( 3.484eV) + 0.1255098E+00 ( 3.415eV) + 0.1210537E+00 ( 3.294eV) + 0.8457679E-01 ( 2.301eV) + 0.7644464E-01 ( 2.080eV) + 0.7137411E-01 ( 1.942eV) + 0.6145896E-01 ( 1.672eV) + 0.4646852E-01 ( 1.264eV) + 0.4272116E-01 ( 1.163eV) + 0.3232321E-01 ( 0.880eV) + 0.2688523E-01 ( 0.732eV) + 0.2027935E-01 ( 0.552eV) + 0.1219169E-01 ( 0.332eV) + -0.2531297E-01 ( -0.689eV) + -0.3022391E-01 ( -0.822eV) + -0.5429226E-01 ( -1.477eV) + -0.6914643E-01 ( -1.882eV) + -0.7074308E-01 ( -1.925eV) + -0.7353641E-01 ( -2.001eV) + -0.8702682E-01 ( -2.368eV) + -0.1066528E+00 ( -2.902eV) + -0.1264968E+00 ( -3.442eV) + -0.1393218E+00 ( -3.791eV) + -0.1782420E+00 ( -4.850eV) + -0.1799105E+00 ( -4.896eV) + -0.1858918E+00 ( -5.058eV) + -0.1920429E+00 ( -5.226eV) + -0.3167382E+00 ( -8.619eV) + -0.3172496E+00 ( -8.633eV) + -0.4511239E+00 ( -12.276eV) + -0.4513496E+00 ( -12.282eV) + -0.4666647E+00 ( -12.699eV) + -0.4789881E+00 ( -13.034eV) + -0.5840338E+00 ( -15.892eV) + -0.5921332E+00 ( -16.113eV) + -0.5951451E+00 ( -16.195eV) + -0.5972957E+00 ( -16.253eV) + -0.6951564E+00 ( -18.916eV) + -0.6977343E+00 ( -18.986eV) + -0.8116161E+00 ( -22.085eV) + -0.8123504E+00 ( -22.105eV) + + Total PSPW energy : -0.2072899768E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597098E+01 + main loop : 0.792702E+02 + epilogue : 0.613959E-01 + total : 0.853026E+02 + cputime/step: 0.412866E+00 ( 192 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.633060E+00 0.329719E-02 + dot products : 0.200019E+02 0.104176E+00 + geodesic : 0.129054E+02 0.672157E-01 + ffm_dgemm : 0.316589E+01 0.164890E-01 + fmf_dgemm : 0.939172E+01 0.489152E-01 + m_diagonalize : 0.989203E-01 0.515210E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.135459E+01 0.705515E-02 + local pseudopotentials : 0.123215E-02 0.641743E-05 + non-local pseudopotentials : 0.230105E+02 0.119846E+00 + hartree potentials : 0.424724E-01 0.221210E-03 + ion-ion interaction : 0.258112E+01 0.134433E-01 + structure factors : 0.487511E+00 0.253912E-02 + phase factors : 0.998974E-04 0.520299E-06 + masking and packing : 0.186096E+01 0.969251E-02 + queue fft : 0.279826E+02 0.145743E+00 + queue fft (serial) : 0.196106E+02 0.102139E+00 + queue fft (message passing): 0.715618E+01 0.372718E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996202756681 48.00000000000000 3.7972433190702759E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.158 0.000 > + a3=< 1.476 4.427 16.023 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.158 c= 16.689 + alpha= 74.616 beta= 86.729 gamma= 96.668 + omega= 1476.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99419538 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072993459E+03 -0.90715E-05 0.43557E-03 + 20 -0.2072993736E+03 -0.94894E-06 0.31391E-05 + 30 -0.2072993774E+03 -0.11623E-06 0.65641E-06 + 40 -0.2072993779E+03 -0.25006E-07 0.45195E-07 + 50 -0.2072993781E+03 -0.17199E-07 0.27613E-07 + 60 -0.2072993782E+03 -0.58326E-08 0.23292E-07 + 70 -0.2072993782E+03 -0.12459E-08 0.71208E-08 + 80 -0.2072993782E+03 -0.90827E-09 0.58561E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072993782E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470731164E+02 ( -0.30640E+00/electron) + hartree energy : 0.1254085984E+03 ( 0.26127E+01/electron) + exc-corr energy : -0.5113686318E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8214150678E+02 ( -0.39115E+01/ion) + + kinetic (planewave) : 0.1453129694E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3431363558E+03 ( -0.71487E+01/electron) + V_nl (planewave) : -0.1606220239E+01 ( -0.33463E-01/electron) + V_Coul (planewave) : 0.2508171968E+03 ( 0.52254E+01/electron) + V_xc. (planewave) : -0.6609490179E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101211280E+01 + + orbital energies: + 0.2190085E+00 ( 5.960eV) + 0.1963750E+00 ( 5.344eV) + 0.1827630E+00 ( 4.973eV) + 0.1602381E+00 ( 4.360eV) + 0.1530189E+00 ( 4.164eV) + 0.1517254E+00 ( 4.129eV) + 0.1442987E+00 ( 3.927eV) + 0.1270038E+00 ( 3.456eV) + 0.1248934E+00 ( 3.399eV) + 0.1204448E+00 ( 3.277eV) + 0.8384004E-01 ( 2.281eV) + 0.7598135E-01 ( 2.068eV) + 0.7049611E-01 ( 1.918eV) + 0.6018048E-01 ( 1.638eV) + 0.4565154E-01 ( 1.242eV) + 0.4191824E-01 ( 1.141eV) + 0.3161736E-01 ( 0.860eV) + 0.2553420E-01 ( 0.695eV) + 0.1962285E-01 ( 0.534eV) + 0.1177264E-01 ( 0.320eV) + -0.2512857E-01 ( -0.684eV) + -0.3019820E-01 ( -0.822eV) + -0.5467718E-01 ( -1.488eV) + -0.6935863E-01 ( -1.887eV) + -0.7093132E-01 ( -1.930eV) + -0.7420844E-01 ( -2.019eV) + -0.8720098E-01 ( -2.373eV) + -0.1068515E+00 ( -2.908eV) + -0.1271090E+00 ( -3.459eV) + -0.1397624E+00 ( -3.803eV) + -0.1787927E+00 ( -4.865eV) + -0.1806716E+00 ( -4.916eV) + -0.1866773E+00 ( -5.080eV) + -0.1928368E+00 ( -5.247eV) + -0.3175042E+00 ( -8.640eV) + -0.3180584E+00 ( -8.655eV) + -0.4522129E+00 ( -12.305eV) + -0.4524263E+00 ( -12.311eV) + -0.4675434E+00 ( -12.723eV) + -0.4797964E+00 ( -13.056eV) + -0.5844749E+00 ( -15.904eV) + -0.5926523E+00 ( -16.127eV) + -0.5954267E+00 ( -16.203eV) + -0.5973549E+00 ( -16.255eV) + -0.6951393E+00 ( -18.916eV) + -0.6976812E+00 ( -18.985eV) + -0.8123133E+00 ( -22.104eV) + -0.8130514E+00 ( -22.124eV) + + Total PSPW energy : -0.2072993782E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596501E+01 + main loop : 0.681822E+02 + epilogue : 0.609670E-01 + total : 0.742082E+02 + cputime/step: 0.408277E+00 ( 167 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.555118E+00 0.332406E-02 + dot products : 0.169391E+02 0.101432E+00 + geodesic : 0.105123E+02 0.629481E-01 + ffm_dgemm : 0.254445E+01 0.152362E-01 + fmf_dgemm : 0.835591E+01 0.500354E-01 + m_diagonalize : 0.863867E-01 0.517286E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117701E+01 0.704795E-02 + local pseudopotentials : 0.116491E-02 0.697553E-05 + non-local pseudopotentials : 0.205659E+02 0.123149E+00 + hartree potentials : 0.393722E-01 0.235762E-03 + ion-ion interaction : 0.229398E+01 0.137364E-01 + structure factors : 0.425010E+00 0.254497E-02 + phase factors : 0.860691E-04 0.515384E-06 + masking and packing : 0.146512E+01 0.877319E-02 + queue fft : 0.233961E+02 0.140096E+00 + queue fft (serial) : 0.166881E+02 0.999288E-01 + queue fft (message passing): 0.571447E+01 0.342184E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992374451369 48.00000000000001 7.6255486312959420E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.472 4.368 16.047 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.154 c= 16.696 + alpha= 74.834 beta= 86.723 gamma= 96.670 + omega= 1478.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99269503 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073022278E+03 -0.48812E-05 0.19028E-03 + 20 -0.2073022431E+03 -0.52881E-06 0.19335E-05 + 30 -0.2073022453E+03 -0.85781E-07 0.36048E-06 + 40 -0.2073022458E+03 -0.35352E-07 0.51960E-07 + 50 -0.2073022461E+03 -0.24203E-07 0.56854E-07 + 60 -0.2073022463E+03 -0.79428E-08 0.30843E-07 + 70 -0.2073022463E+03 -0.10046E-08 0.48465E-08 + 80 -0.2073022463E+03 -0.75887E-09 0.57500E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073022463E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1475334495E+02 ( -0.30736E+00/electron) + hartree energy : 0.1255921701E+03 ( 0.26165E+01/electron) + exc-corr energy : -0.5113151309E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8191341415E+02 ( -0.39006E+01/ion) + + kinetic (planewave) : 0.1453008193E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3435428338E+03 ( -0.71571E+01/electron) + V_nl (planewave) : -0.1607474691E+01 ( -0.33489E-01/electron) + V_Coul (planewave) : 0.2511843402E+03 ( 0.52330E+01/electron) + V_xc. (planewave) : -0.6608819600E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101536557E+01 + + orbital energies: + 0.2183918E+00 ( 5.943eV) + 0.1953055E+00 ( 5.315eV) + 0.1819549E+00 ( 4.951eV) + 0.1594552E+00 ( 4.339eV) + 0.1522088E+00 ( 4.142eV) + 0.1510225E+00 ( 4.110eV) + 0.1438565E+00 ( 3.915eV) + 0.1262700E+00 ( 3.436eV) + 0.1246422E+00 ( 3.392eV) + 0.1200059E+00 ( 3.266eV) + 0.8338024E-01 ( 2.269eV) + 0.7557430E-01 ( 2.056eV) + 0.6992427E-01 ( 1.903eV) + 0.5901633E-01 ( 1.606eV) + 0.4514234E-01 ( 1.228eV) + 0.4109169E-01 ( 1.118eV) + 0.3088748E-01 ( 0.840eV) + 0.2470940E-01 ( 0.672eV) + 0.1919379E-01 ( 0.522eV) + 0.1147905E-01 ( 0.312eV) + -0.2523488E-01 ( -0.687eV) + -0.3023073E-01 ( -0.823eV) + -0.5502600E-01 ( -1.497eV) + -0.6954926E-01 ( -1.893eV) + -0.7110400E-01 ( -1.935eV) + -0.7463713E-01 ( -2.031eV) + -0.8748761E-01 ( -2.381eV) + -0.1071325E+00 ( -2.915eV) + -0.1276114E+00 ( -3.473eV) + -0.1399118E+00 ( -3.807eV) + -0.1791347E+00 ( -4.875eV) + -0.1812483E+00 ( -4.932eV) + -0.1872277E+00 ( -5.095eV) + -0.1932985E+00 ( -5.260eV) + -0.3178339E+00 ( -8.649eV) + -0.3183623E+00 ( -8.663eV) + -0.4527524E+00 ( -12.320eV) + -0.4529851E+00 ( -12.326eV) + -0.4683166E+00 ( -12.744eV) + -0.4805206E+00 ( -13.076eV) + -0.5849122E+00 ( -15.916eV) + -0.5930877E+00 ( -16.139eV) + -0.5957681E+00 ( -16.212eV) + -0.5976026E+00 ( -16.262eV) + -0.6953573E+00 ( -18.922eV) + -0.6978647E+00 ( -18.990eV) + -0.8126213E+00 ( -22.113eV) + -0.8133655E+00 ( -22.133eV) + + Total PSPW energy : -0.2073022463E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596906E+01 + main loop : 0.664150E+02 + epilogue : 0.609891E-01 + total : 0.724451E+02 + cputime/step: 0.404970E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.547581E+00 0.333891E-02 + dot products : 0.165879E+02 0.101146E+00 + geodesic : 0.103572E+02 0.631534E-01 + ffm_dgemm : 0.250180E+01 0.152549E-01 + fmf_dgemm : 0.799553E+01 0.487532E-01 + m_diagonalize : 0.837500E-01 0.510671E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115580E+01 0.704753E-02 + local pseudopotentials : 0.108004E-02 0.658559E-05 + non-local pseudopotentials : 0.197940E+02 0.120695E+00 + hartree potentials : 0.374379E-01 0.228280E-03 + ion-ion interaction : 0.229370E+01 0.139859E-01 + structure factors : 0.420827E+00 0.256602E-02 + phase factors : 0.839233E-04 0.511728E-06 + masking and packing : 0.144823E+01 0.883066E-02 + queue fft : 0.229376E+02 0.139863E+00 + queue fft (serial) : 0.163548E+02 0.997241E-01 + queue fft (message passing): 0.560820E+01 0.341964E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:17 2011 <<< +warning: line search wanted E= -207.308555 found E= -207.289977 Giving up search, set alpha= 0.01 + + -------- + Step 38 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82801746 9.24036463 4.66331563 + 2 Si 14.0000 5.35042102 10.66200566 11.36567977 + 3 Si 14.0000 1.83183174 14.62530264 4.66571998 + 4 Si 14.0000 5.34660674 5.27706765 11.36327542 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32746137 17.54243550 16.02803366 + 7 Mg 12.0000 2.85097711 2.35993479 0.00096174 + 8 O 8.0000 1.30899076 13.86727756 1.88500986 + 9 O 8.0000 5.86944772 6.03509273 14.14398554 + 10 O 8.0000 4.14121066 10.81504647 1.80486488 + 11 O 8.0000 3.03722782 9.08732382 14.22413052 + 12 O 8.0000 1.30271730 8.48460737 1.88500986 + 13 O 8.0000 5.87572118 11.41776293 14.14398554 + 14 O 8.0000 0.62704194 16.52742648 5.57969330 + 15 O 8.0000 6.55139655 3.37494382 10.44930210 + 16 O 8.0000 3.48224373 15.91196955 5.60053099 + 17 O 8.0000 3.69619475 3.99040074 10.42846441 + 18 O 8.0000 1.89928607 12.19870473 5.58450200 + 19 O 8.0000 5.27915241 7.70366556 10.44449341 + 20 H 1.0000 4.40004632 11.22511784 3.25388607 + 21 H 1.0000 2.77839217 8.67725246 12.77510934 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.475 4.413 16.029 > + a= 5.742 b= 16.157 c= 16.691 + alpha= 74.670 beta= 86.727 gamma= 96.669 + omega= 1477.0 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986063057211 48.00000000000000 1.3936942789172235E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.475 4.413 16.029 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.691 + alpha= 74.670 beta= 86.727 gamma= 96.669 + omega= 1477.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99381903 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072998661E+03 -0.30228E-05 0.10103E-03 + 20 -0.2072998758E+03 -0.33355E-06 0.13388E-05 + 30 -0.2072998771E+03 -0.48598E-07 0.22953E-06 + 40 -0.2072998774E+03 -0.12365E-07 0.21683E-07 + 50 -0.2072998775E+03 -0.84643E-08 0.13075E-07 + 60 -0.2072998775E+03 -0.44874E-08 0.13924E-07 + 70 -0.2072998776E+03 -0.69323E-09 0.36886E-08 + 80 -0.2072998776E+03 -0.50098E-09 0.43476E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:58:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072998776E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471818167E+02 ( -0.30663E+00/electron) + hartree energy : 0.1254548829E+03 ( 0.26136E+01/electron) + exc-corr energy : -0.5113551242E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8208450755E+02 ( -0.39088E+01/ion) + + kinetic (planewave) : 0.1453107092E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3432377511E+03 ( -0.71508E+01/electron) + V_nl (planewave) : -0.1607698679E+01 ( -0.33494E-01/electron) + V_Coul (planewave) : 0.2509097658E+03 ( 0.52273E+01/electron) + V_xc. (planewave) : -0.6609320699E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101287660E+01 + + orbital energies: + 0.2188807E+00 ( 5.956eV) + 0.1961432E+00 ( 5.337eV) + 0.1825964E+00 ( 4.969eV) + 0.1601212E+00 ( 4.357eV) + 0.1528101E+00 ( 4.158eV) + 0.1516278E+00 ( 4.126eV) + 0.1441121E+00 ( 3.922eV) + 0.1267888E+00 ( 3.450eV) + 0.1247495E+00 ( 3.395eV) + 0.1203211E+00 ( 3.274eV) + 0.8374141E-01 ( 2.279eV) + 0.7591048E-01 ( 2.066eV) + 0.7038952E-01 ( 1.915eV) + 0.5991655E-01 ( 1.630eV) + 0.4553625E-01 ( 1.239eV) + 0.4176122E-01 ( 1.136eV) + 0.3145297E-01 ( 0.856eV) + 0.2530592E-01 ( 0.689eV) + 0.1951405E-01 ( 0.531eV) + 0.1166247E-01 ( 0.317eV) + -0.2514652E-01 ( -0.684eV) + -0.3022862E-01 ( -0.823eV) + -0.5475110E-01 ( -1.490eV) + -0.6940565E-01 ( -1.889eV) + -0.7097116E-01 ( -1.931eV) + -0.7428392E-01 ( -2.021eV) + -0.8727955E-01 ( -2.375eV) + -0.1068963E+00 ( -2.909eV) + -0.1271691E+00 ( -3.460eV) + -0.1397594E+00 ( -3.803eV) + -0.1788736E+00 ( -4.867eV) + -0.1807951E+00 ( -4.920eV) + -0.1868103E+00 ( -5.083eV) + -0.1929924E+00 ( -5.252eV) + -0.3176085E+00 ( -8.643eV) + -0.3181669E+00 ( -8.658eV) + -0.4523838E+00 ( -12.310eV) + -0.4525927E+00 ( -12.316eV) + -0.4677292E+00 ( -12.728eV) + -0.4799684E+00 ( -13.061eV) + -0.5845613E+00 ( -15.907eV) + -0.5927457E+00 ( -16.130eV) + -0.5954982E+00 ( -16.204eV) + -0.5973961E+00 ( -16.256eV) + -0.6951587E+00 ( -18.916eV) + -0.6976938E+00 ( -18.985eV) + -0.8124140E+00 ( -22.107eV) + -0.8131528E+00 ( -22.127eV) + + Total PSPW energy : -0.2072998776E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52641 -0.01589 0.01266 ) + ( 0.04705 -0.01302 -0.08016 ) + ( 0.02607 -0.08849 0.03678 ) + =================================================== + |S| = 0.54424E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.487E+08 atm + + + dE/da = -0.52831 + dE/db = -0.01302 + dE/dc = 0.01525 + dE/dalpha = 1.43580 + dE/dbeta = -0.15565 + dE/dgamma = 0.12521 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597318E+01 + main loop : 0.765989E+02 + epilogue : 0.620070E-01 + total : 0.826341E+02 + cputime/step: 0.461439E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.621972E+00 0.374682E-02 + dot products : 0.180787E+02 0.108908E+00 + geodesic : 0.106669E+02 0.642587E-01 + ffm_dgemm : 0.249142E+01 0.150085E-01 + fmf_dgemm : 0.819908E+01 0.493920E-01 + m_diagonalize : 0.845103E-01 0.509098E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117077E+01 0.705283E-02 + local pseudopotentials : 0.832534E-02 0.501526E-04 + non-local pseudopotentials : 0.218422E+02 0.131580E+00 + hartree potentials : 0.384986E-01 0.231920E-03 + ion-ion interaction : 0.319558E+01 0.192505E-01 + structure factors : 0.462622E+00 0.278688E-02 + phase factors : 0.801086E-04 0.482582E-06 + masking and packing : 0.146881E+01 0.884828E-02 + queue fft : 0.230557E+02 0.138890E+00 + queue fft (serial) : 0.165112E+02 0.994649E-01 + queue fft (message passing): 0.551735E+01 0.332370E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:58:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 38 -207.29987756 3.0D-03 1.43580 0.18576 0.00027 0.00174 10224.7 + ok ok + + Limiting step in negative mode 1 eval=-3.6D+00 grad= 1.4D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-3.5D-02 grad=-5.3D-03 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.12 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:58:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99951546566246 47.99999999999999 4.8453433753792297E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.168 0.000 > + a3=< 1.490 4.584 15.966 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.116 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.168 c= 16.678 + alpha= 74.045 beta= 86.744 gamma= 96.665 + omega= 1472.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3368 waves 3368 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3368 waves 3368 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99776046 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:58:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072857281E+03 -0.29557E-04 0.13600E-02 + 20 -0.2072858231E+03 -0.34025E-05 0.11325E-04 + 30 -0.2072858366E+03 -0.43407E-06 0.21338E-05 + 40 -0.2072858389E+03 -0.16290E-06 0.21087E-06 + 50 -0.2072858403E+03 -0.11413E-06 0.28001E-06 + 60 -0.2072858410E+03 -0.33242E-07 0.16537E-06 + 70 -0.2072858411E+03 -0.69361E-08 0.31552E-07 + 80 -0.2072858412E+03 -0.31636E-08 0.29746E-08 + 90 -0.2072858412E+03 -0.13514E-08 0.12703E-08 + 100 -0.2072858412E+03 -0.93266E-09 0.37444E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:00:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072858412E+03 ( -0.98708E+01/ion) + total orbital energy: -0.1460425128E+02 ( -0.30426E+00/electron) + hartree energy : 0.1249346072E+03 ( 0.26028E+01/electron) + exc-corr energy : -0.5114568039E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8270693527E+02 ( -0.39384E+01/ion) + + kinetic (planewave) : 0.1453058642E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3420864738E+03 ( -0.71268E+01/electron) + V_nl (planewave) : -0.1587223218E+01 ( -0.33067E-01/electron) + V_Coul (planewave) : 0.2498692145E+03 ( 0.52056E+01/electron) + V_xc. (planewave) : -0.6610563298E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100506964E+01 + + orbital energies: + 0.2207085E+00 ( 6.006eV) + 0.1981983E+00 ( 5.393eV) + 0.1845696E+00 ( 5.022eV) + 0.1618789E+00 ( 4.405eV) + 0.1549915E+00 ( 4.218eV) + 0.1535285E+00 ( 4.178eV) + 0.1459766E+00 ( 3.972eV) + 0.1288745E+00 ( 3.507eV) + 0.1259358E+00 ( 3.427eV) + 0.1215630E+00 ( 3.308eV) + 0.8498366E-01 ( 2.313eV) + 0.7663910E-01 ( 2.085eV) + 0.7185164E-01 ( 1.955eV) + 0.6223060E-01 ( 1.693eV) + 0.4688890E-01 ( 1.276eV) + 0.4334216E-01 ( 1.179eV) + 0.3280787E-01 ( 0.893eV) + 0.2769071E-01 ( 0.754eV) + 0.2071132E-01 ( 0.564eV) + 0.1244158E-01 ( 0.339eV) + -0.2528668E-01 ( -0.688eV) + -0.3019765E-01 ( -0.822eV) + -0.5394402E-01 ( -1.468eV) + -0.6914281E-01 ( -1.881eV) + -0.7060463E-01 ( -1.921eV) + -0.7322884E-01 ( -1.993eV) + -0.8681647E-01 ( -2.362eV) + -0.1065077E+00 ( -2.898eV) + -0.1261659E+00 ( -3.433eV) + -0.1392579E+00 ( -3.789eV) + -0.1780702E+00 ( -4.846eV) + -0.1796070E+00 ( -4.887eV) + -0.1854456E+00 ( -5.046eV) + -0.1914968E+00 ( -5.211eV) + -0.3163177E+00 ( -8.608eV) + -0.3168058E+00 ( -8.621eV) + -0.4503909E+00 ( -12.256eV) + -0.4506091E+00 ( -12.262eV) + -0.4659793E+00 ( -12.680eV) + -0.4783373E+00 ( -13.016eV) + -0.5836908E+00 ( -15.883eV) + -0.5917506E+00 ( -16.102eV) + -0.5950211E+00 ( -16.191eV) + -0.5973228E+00 ( -16.254eV) + -0.6951029E+00 ( -18.915eV) + -0.6977137E+00 ( -18.986eV) + -0.8111980E+00 ( -22.074eV) + -0.8119263E+00 ( -22.094eV) + + Total PSPW energy : -0.2072858412E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596765E+01 + main loop : 0.908758E+02 + epilogue : 0.622530E-01 + total : 0.969057E+02 + cputime/step: 0.420721E+00 ( 216 evalulations, 92 linesearches) + + +Time spent doing total step + FFTs : 0.705123E+00 0.326446E-02 + dot products : 0.224898E+02 0.104120E+00 + geodesic : 0.148701E+02 0.688430E-01 + ffm_dgemm : 0.377176E+01 0.174619E-01 + fmf_dgemm : 0.103434E+02 0.478859E-01 + m_diagonalize : 0.111017E+00 0.513970E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.152335E+01 0.705254E-02 + local pseudopotentials : 0.114107E-02 0.528274E-05 + non-local pseudopotentials : 0.255997E+02 0.118517E+00 + hartree potentials : 0.448861E-01 0.207806E-03 + ion-ion interaction : 0.286764E+01 0.132761E-01 + structure factors : 0.534247E+00 0.247337E-02 + phase factors : 0.839233E-04 0.388534E-06 + masking and packing : 0.238448E+01 0.110393E-01 + queue fft : 0.334751E+02 0.154977E+00 + queue fft (serial) : 0.227508E+02 0.105328E+00 + queue fft (message passing): 0.935336E+01 0.433026E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:00:17 2011 <<< + Line search: + step= 0.12 grad=-1.3D-01 hess= 2.0D+00 energy= -207.285841 mode=bracket + new step= 0.03 predicted energy= -207.302053 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:00:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992749076110 48.00000000000001 7.2509238904672202E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.160 0.000 > + a3=< 1.479 4.459 16.012 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.160 c= 16.687 + alpha= 74.503 beta= 86.732 gamma= 96.668 + omega= 1475.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3380 waves 3380 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99486471 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:00:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072936877E+03 -0.16692E-04 0.78697E-03 + 20 -0.2072937399E+03 -0.18203E-05 0.59173E-05 + 30 -0.2072937471E+03 -0.22527E-06 0.11636E-05 + 40 -0.2072937481E+03 -0.71428E-07 0.10424E-06 + 50 -0.2072937488E+03 -0.51675E-07 0.11047E-06 + 60 -0.2072937491E+03 -0.15383E-07 0.71822E-07 + 70 -0.2072937491E+03 -0.32651E-08 0.16919E-07 + 80 -0.2072937492E+03 -0.12667E-08 0.14903E-08 + 90 -0.2072937492E+03 -0.97957E-09 0.13040E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072937492E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1468812850E+02 ( -0.30600E+00/electron) + hartree energy : 0.1253121375E+03 ( 0.26107E+01/electron) + exc-corr energy : -0.5113766495E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8225160302E+02 ( -0.39167E+01/ion) + + kinetic (planewave) : 0.1453017168E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3429209251E+03 ( -0.71442E+01/electron) + V_nl (planewave) : -0.1597410357E+01 ( -0.33279E-01/electron) + V_Coul (planewave) : 0.2506242749E+03 ( 0.52213E+01/electron) + V_xc. (planewave) : -0.6609578478E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101087095E+01 + + orbital energies: + 0.2193316E+00 ( 5.968eV) + 0.1967710E+00 ( 5.354eV) + 0.1832177E+00 ( 4.986eV) + 0.1605716E+00 ( 4.369eV) + 0.1533566E+00 ( 4.173eV) + 0.1522656E+00 ( 4.143eV) + 0.1446258E+00 ( 3.935eV) + 0.1273811E+00 ( 3.466eV) + 0.1250349E+00 ( 3.402eV) + 0.1206548E+00 ( 3.283eV) + 0.8401237E-01 ( 2.286eV) + 0.7609405E-01 ( 2.071eV) + 0.7070459E-01 ( 1.924eV) + 0.6060392E-01 ( 1.649eV) + 0.4594227E-01 ( 1.250eV) + 0.4215959E-01 ( 1.147eV) + 0.3185649E-01 ( 0.867eV) + 0.2589343E-01 ( 0.705eV) + 0.1980384E-01 ( 0.539eV) + 0.1193889E-01 ( 0.325eV) + -0.2511961E-01 ( -0.684eV) + -0.3017223E-01 ( -0.821eV) + -0.5460712E-01 ( -1.486eV) + -0.6931621E-01 ( -1.886eV) + -0.7087001E-01 ( -1.928eV) + -0.7402875E-01 ( -2.014eV) + -0.8718206E-01 ( -2.372eV) + -0.1068287E+00 ( -2.907eV) + -0.1268655E+00 ( -3.452eV) + -0.1396875E+00 ( -3.801eV) + -0.1786688E+00 ( -4.862eV) + -0.1804398E+00 ( -4.910eV) + -0.1864361E+00 ( -5.073eV) + -0.1925996E+00 ( -5.241eV) + -0.3172524E+00 ( -8.633eV) + -0.3178040E+00 ( -8.648eV) + -0.4519243E+00 ( -12.298eV) + -0.4521437E+00 ( -12.304eV) + -0.4672455E+00 ( -12.714eV) + -0.4795147E+00 ( -13.048eV) + -0.5843674E+00 ( -15.902eV) + -0.5925432E+00 ( -16.124eV) + -0.5953903E+00 ( -16.202eV) + -0.5973705E+00 ( -16.255eV) + -0.6951453E+00 ( -18.916eV) + -0.6977039E+00 ( -18.986eV) + -0.8121607E+00 ( -22.100eV) + -0.8128965E+00 ( -22.120eV) + + Total PSPW energy : -0.2072937492E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599197E+01 + main loop : 0.821223E+02 + epilogue : 0.610120E-01 + total : 0.881753E+02 + cputime/step: 0.425504E+00 ( 193 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.627057E+00 0.324900E-02 + dot products : 0.208816E+02 0.108195E+00 + geodesic : 0.130076E+02 0.673970E-01 + ffm_dgemm : 0.362203E+01 0.187670E-01 + fmf_dgemm : 0.911959E+01 0.472518E-01 + m_diagonalize : 0.100334E+00 0.519864E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.136191E+01 0.705653E-02 + local pseudopotentials : 0.108314E-02 0.561210E-05 + non-local pseudopotentials : 0.234208E+02 0.121351E+00 + hartree potentials : 0.409248E-01 0.212046E-03 + ion-ion interaction : 0.258403E+01 0.133887E-01 + structure factors : 0.476031E+00 0.246648E-02 + phase factors : 0.720024E-04 0.373069E-06 + masking and packing : 0.223574E+01 0.115841E-01 + queue fft : 0.307164E+02 0.159152E+00 + queue fft (serial) : 0.206465E+02 0.106977E+00 + queue fft (message passing): 0.881760E+01 0.456870E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.476 4.424 16.025 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.690 + alpha= 74.629 beta= 86.728 gamma= 96.668 + omega= 1476.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99407968 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072990297E+03 -0.14089E-05 0.62643E-04 + 20 -0.2072990343E+03 -0.18050E-06 0.62164E-06 + 30 -0.2072990350E+03 -0.22594E-07 0.11620E-06 + 40 -0.2072990352E+03 -0.74697E-08 0.87310E-08 + 50 -0.2072990352E+03 -0.50046E-08 0.11179E-07 + 60 -0.2072990352E+03 -0.16734E-08 0.82038E-08 + 70 -0.2072990353E+03 -0.91619E-09 0.44665E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072990353E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471088393E+02 ( -0.30648E+00/electron) + hartree energy : 0.1254197051E+03 ( 0.26129E+01/electron) + exc-corr energy : -0.5113619729E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8212629640E+02 ( -0.39108E+01/ion) + + kinetic (planewave) : 0.1453095212E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3431605702E+03 ( -0.71492E+01/electron) + V_nl (planewave) : -0.1605197619E+01 ( -0.33442E-01/electron) + V_Coul (planewave) : 0.2508394101E+03 ( 0.52258E+01/electron) + V_xc. (planewave) : -0.6609404744E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101238266E+01 + + orbital energies: + 0.2189682E+00 ( 5.958eV) + 0.1963214E+00 ( 5.342eV) + 0.1827185E+00 ( 4.972eV) + 0.1602013E+00 ( 4.359eV) + 0.1529960E+00 ( 4.163eV) + 0.1516996E+00 ( 4.128eV) + 0.1442477E+00 ( 3.925eV) + 0.1269479E+00 ( 3.454eV) + 0.1248415E+00 ( 3.397eV) + 0.1203917E+00 ( 3.276eV) + 0.8380245E-01 ( 2.280eV) + 0.7595145E-01 ( 2.067eV) + 0.7045180E-01 ( 1.917eV) + 0.6012787E-01 ( 1.636eV) + 0.4561474E-01 ( 1.241eV) + 0.4186779E-01 ( 1.139eV) + 0.3158026E-01 ( 0.859eV) + 0.2548184E-01 ( 0.693eV) + 0.1958505E-01 ( 0.533eV) + 0.1173853E-01 ( 0.319eV) + -0.2514452E-01 ( -0.684eV) + -0.3021302E-01 ( -0.822eV) + -0.5469856E-01 ( -1.488eV) + -0.6937358E-01 ( -1.888eV) + -0.7094307E-01 ( -1.930eV) + -0.7424047E-01 ( -2.020eV) + -0.8722759E-01 ( -2.374eV) + -0.1068668E+00 ( -2.908eV) + -0.1271336E+00 ( -3.460eV) + -0.1397751E+00 ( -3.804eV) + -0.1788254E+00 ( -4.866eV) + -0.1807069E+00 ( -4.917eV) + -0.1867251E+00 ( -5.081eV) + -0.1928879E+00 ( -5.249eV) + -0.3175568E+00 ( -8.641eV) + -0.3181112E+00 ( -8.656eV) + -0.4522780E+00 ( -12.307eV) + -0.4524915E+00 ( -12.313eV) + -0.4675907E+00 ( -12.724eV) + -0.4798397E+00 ( -13.057eV) + -0.5845052E+00 ( -15.905eV) + -0.5926869E+00 ( -16.128eV) + -0.5954646E+00 ( -16.204eV) + -0.5973818E+00 ( -16.256eV) + -0.6951522E+00 ( -18.916eV) + -0.6976923E+00 ( -18.985eV) + -0.8123635E+00 ( -22.106eV) + -0.8131016E+00 ( -22.126eV) + + Total PSPW energy : -0.2072990353E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.595203E+01 + main loop : 0.622749E+02 + epilogue : 0.613241E-01 + total : 0.682883E+02 + cputime/step: 0.420777E+00 ( 148 evalulations, 64 linesearches) + + +Time spent doing total step + FFTs : 0.484280E+00 0.327216E-02 + dot products : 0.155817E+02 0.105282E+00 + geodesic : 0.961894E+01 0.649928E-01 + ffm_dgemm : 0.274456E+01 0.185443E-01 + fmf_dgemm : 0.697293E+01 0.471144E-01 + m_diagonalize : 0.769672E-01 0.520049E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.104328E+01 0.704916E-02 + local pseudopotentials : 0.108814E-02 0.735231E-05 + non-local pseudopotentials : 0.176346E+02 0.119153E+00 + hartree potentials : 0.313737E-01 0.211985E-03 + ion-ion interaction : 0.200937E+01 0.135768E-01 + structure factors : 0.370547E+00 0.250370E-02 + phase factors : 0.789165E-04 0.533220E-06 + masking and packing : 0.167924E+01 0.113462E-01 + queue fft : 0.232959E+02 0.157405E+00 + queue fft (serial) : 0.157798E+02 0.106620E+00 + queue fft (message passing): 0.658276E+01 0.444781E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998326345823 48.00000000000000 1.6736541773809677E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.474 4.401 16.033 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.691 + alpha= 74.712 beta= 86.726 gamma= 96.669 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99355889 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073031933E+03 -0.98497E-06 0.34475E-04 + 20 -0.2073031965E+03 -0.11020E-06 0.47031E-06 + 30 -0.2073031970E+03 -0.12801E-07 0.65418E-07 + 40 -0.2073031970E+03 -0.17843E-08 0.47236E-08 + 50 -0.2073031970E+03 -0.97788E-09 0.24379E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073031970E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1472699162E+02 ( -0.30681E+00/electron) + hartree energy : 0.1254911656E+03 ( 0.26144E+01/electron) + exc-corr energy : -0.5113523830E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8204270870E+02 ( -0.39068E+01/ion) + + kinetic (planewave) : 0.1453159120E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3433209247E+03 ( -0.71525E+01/electron) + V_nl (planewave) : -0.1611402873E+01 ( -0.33571E-01/electron) + V_Coul (planewave) : 0.2509823313E+03 ( 0.52288E+01/electron) + V_xc. (planewave) : -0.6609290724E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101344659E+01 + + orbital energies: + 0.2187111E+00 ( 5.951eV) + 0.1958652E+00 ( 5.330eV) + 0.1824049E+00 ( 4.964eV) + 0.1598362E+00 ( 4.349eV) + 0.1526102E+00 ( 4.153eV) + 0.1513171E+00 ( 4.118eV) + 0.1441540E+00 ( 3.923eV) + 0.1267193E+00 ( 3.448eV) + 0.1247942E+00 ( 3.396eV) + 0.1203062E+00 ( 3.274eV) + 0.8364588E-01 ( 2.276eV) + 0.7572715E-01 ( 2.061eV) + 0.7028891E-01 ( 1.913eV) + 0.5956604E-01 ( 1.621eV) + 0.4543093E-01 ( 1.236eV) + 0.4147870E-01 ( 1.129eV) + 0.3119778E-01 ( 0.849eV) + 0.2514504E-01 ( 0.684eV) + 0.1945701E-01 ( 0.529eV) + 0.1163143E-01 ( 0.317eV) + -0.2527158E-01 ( -0.688eV) + -0.3031942E-01 ( -0.825eV) + -0.5474886E-01 ( -1.490eV) + -0.6949253E-01 ( -1.891eV) + -0.7109403E-01 ( -1.935eV) + -0.7432998E-01 ( -2.023eV) + -0.8731242E-01 ( -2.376eV) + -0.1069784E+00 ( -2.911eV) + -0.1273673E+00 ( -3.466eV) + -0.1398026E+00 ( -3.804eV) + -0.1789181E+00 ( -4.869eV) + -0.1809399E+00 ( -4.924eV) + -0.1868316E+00 ( -5.084eV) + -0.1930337E+00 ( -5.253eV) + -0.3174364E+00 ( -8.638eV) + -0.3179572E+00 ( -8.652eV) + -0.4522968E+00 ( -12.308eV) + -0.4525138E+00 ( -12.314eV) + -0.4679152E+00 ( -12.733eV) + -0.4801452E+00 ( -13.066eV) + -0.5847424E+00 ( -15.912eV) + -0.5928952E+00 ( -16.134eV) + -0.5955505E+00 ( -16.206eV) + -0.5974555E+00 ( -16.258eV) + -0.6952949E+00 ( -18.920eV) + -0.6978251E+00 ( -18.989eV) + -0.8122848E+00 ( -22.104eV) + -0.8130298E+00 ( -22.124eV) + + Total PSPW energy : -0.2073031970E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596775E+01 + main loop : 0.425146E+02 + epilogue : 0.613050E-01 + total : 0.485437E+02 + cputime/step: 0.404901E+00 ( 105 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.351889E+00 0.335133E-02 + dot products : 0.105224E+02 0.100213E+00 + geodesic : 0.641536E+01 0.610986E-01 + ffm_dgemm : 0.158775E+01 0.151214E-01 + fmf_dgemm : 0.524267E+01 0.499302E-01 + m_diagonalize : 0.537066E-01 0.511492E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.741076E+00 0.705786E-02 + local pseudopotentials : 0.111389E-02 0.106085E-04 + non-local pseudopotentials : 0.128973E+02 0.122831E+00 + hartree potentials : 0.239792E-01 0.228373E-03 + ion-ion interaction : 0.143391E+01 0.136563E-01 + structure factors : 0.269134E+00 0.256318E-02 + phase factors : 0.782013E-04 0.744774E-06 + masking and packing : 0.922106E+00 0.878196E-02 + queue fft : 0.146702E+02 0.139716E+00 + queue fft (serial) : 0.104790E+02 0.997996E-01 + queue fft (message passing): 0.357014E+01 0.340014E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:42 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:42 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997875434212 48.00000000000001 2.1245657883639524E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.472 4.378 16.041 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.154 c= 16.693 + alpha= 74.796 beta= 86.724 gamma= 96.669 + omega= 1477.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99304015 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073038730E+03 -0.78871E-06 0.28517E-04 + 20 -0.2073038756E+03 -0.99454E-07 0.32460E-06 + 30 -0.2073038761E+03 -0.26563E-07 0.84011E-07 + 40 -0.2073038763E+03 -0.17103E-07 0.24014E-07 + 50 -0.2073038764E+03 -0.77399E-08 0.31938E-07 + 60 -0.2073038765E+03 -0.17191E-08 0.61816E-08 + 70 -0.2073038765E+03 -0.83394E-09 0.22098E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073038765E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1474345714E+02 ( -0.30716E+00/electron) + hartree energy : 0.1255586051E+03 ( 0.26158E+01/electron) + exc-corr energy : -0.5113356720E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8195908109E+02 ( -0.39028E+01/ion) + + kinetic (planewave) : 0.1453131386E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434706411E+03 ( -0.71556E+01/electron) + V_nl (planewave) : -0.1612330777E+01 ( -0.33590E-01/electron) + V_Coul (planewave) : 0.2511172102E+03 ( 0.52316E+01/electron) + V_xc. (planewave) : -0.6609083406E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101459904E+01 + + orbital energies: + 0.2185208E+00 ( 5.946eV) + 0.1954614E+00 ( 5.319eV) + 0.1820836E+00 ( 4.955eV) + 0.1595941E+00 ( 4.343eV) + 0.1523233E+00 ( 4.145eV) + 0.1511553E+00 ( 4.113eV) + 0.1439694E+00 ( 3.918eV) + 0.1264582E+00 ( 3.441eV) + 0.1246750E+00 ( 3.393eV) + 0.1201415E+00 ( 3.269eV) + 0.8348782E-01 ( 2.272eV) + 0.7563678E-01 ( 2.058eV) + 0.7004837E-01 ( 1.906eV) + 0.5918539E-01 ( 1.611eV) + 0.4529663E-01 ( 1.233eV) + 0.4122315E-01 ( 1.122eV) + 0.3095770E-01 ( 0.842eV) + 0.2485444E-01 ( 0.676eV) + 0.1929347E-01 ( 0.525eV) + 0.1157586E-01 ( 0.315eV) + -0.2521900E-01 ( -0.686eV) + -0.3023017E-01 ( -0.823eV) + -0.5495816E-01 ( -1.495eV) + -0.6949196E-01 ( -1.891eV) + -0.7107493E-01 ( -1.934eV) + -0.7454811E-01 ( -2.029eV) + -0.8741055E-01 ( -2.379eV) + -0.1071010E+00 ( -2.914eV) + -0.1275386E+00 ( -3.471eV) + -0.1398921E+00 ( -3.807eV) + -0.1790446E+00 ( -4.872eV) + -0.1811469E+00 ( -4.929eV) + -0.1870690E+00 ( -5.090eV) + -0.1932397E+00 ( -5.258eV) + -0.3176798E+00 ( -8.645eV) + -0.3182238E+00 ( -8.659eV) + -0.4525671E+00 ( -12.315eV) + -0.4527938E+00 ( -12.321eV) + -0.4681741E+00 ( -12.740eV) + -0.4803880E+00 ( -13.072eV) + -0.5848324E+00 ( -15.914eV) + -0.5929984E+00 ( -16.136eV) + -0.5956590E+00 ( -16.209eV) + -0.5975202E+00 ( -16.259eV) + -0.6953290E+00 ( -18.921eV) + -0.6978422E+00 ( -18.989eV) + -0.8124769E+00 ( -22.109eV) + -0.8132211E+00 ( -22.129eV) + + Total PSPW energy : -0.2073038765E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596519E+01 + main loop : 0.605052E+02 + epilogue : 0.616179E-01 + total : 0.665320E+02 + cputime/step: 0.406075E+00 ( 149 evalulations, 64 linesearches) + + +Time spent doing total step + FFTs : 0.493804E+00 0.331412E-02 + dot products : 0.151254E+02 0.101512E+00 + geodesic : 0.951272E+01 0.638438E-01 + ffm_dgemm : 0.224445E+01 0.150634E-01 + fmf_dgemm : 0.745831E+01 0.500558E-01 + m_diagonalize : 0.755639E-01 0.507140E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.105117E+01 0.705481E-02 + local pseudopotentials : 0.112391E-02 0.754299E-05 + non-local pseudopotentials : 0.182010E+02 0.122154E+00 + hartree potentials : 0.341299E-01 0.229059E-03 + ion-ion interaction : 0.200743E+01 0.134727E-01 + structure factors : 0.379125E+00 0.254446E-02 + phase factors : 0.879765E-04 0.590446E-06 + masking and packing : 0.129897E+01 0.871789E-02 + queue fft : 0.206596E+02 0.138655E+00 + queue fft (serial) : 0.148419E+02 0.996098E-01 + queue fft (message passing): 0.493827E+01 0.331427E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994369600977 48.00000000000000 5.6303990234596313E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.150 0.000 > + a3=< 1.467 4.308 16.066 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.108 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.150 c= 16.698 + alpha= 75.047 beta= 86.717 gamma= 96.671 + omega= 1479.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99149631 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073020744E+03 -0.44817E-05 0.22877E-03 + 20 -0.2073020871E+03 -0.38097E-06 0.94467E-06 + 30 -0.2073020887E+03 -0.64956E-07 0.17027E-06 + 40 -0.2073020891E+03 -0.39319E-07 0.49675E-07 + 50 -0.2073020895E+03 -0.22143E-07 0.67383E-07 + 60 -0.2073020896E+03 -0.38033E-08 0.13909E-07 + 70 -0.2073020896E+03 -0.76601E-09 0.25695E-08 + 80 -0.2073020896E+03 -0.60952E-09 0.66234E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:06:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073020896E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1479281890E+02 ( -0.30818E+00/electron) + hartree energy : 0.1257570594E+03 ( 0.26199E+01/electron) + exc-corr energy : -0.5112766002E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8170795908E+02 ( -0.38909E+01/ion) + + kinetic (planewave) : 0.1452928843E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3439093118E+03 ( -0.71648E+01/electron) + V_nl (planewave) : -0.1607102363E+01 ( -0.33481E-01/electron) + V_Coul (planewave) : 0.2515141188E+03 ( 0.52399E+01/electron) + V_xc. (planewave) : -0.6608340781E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101813788E+01 + + orbital energies: + 0.2179813E+00 ( 5.932eV) + 0.1947767E+00 ( 5.300eV) + 0.1814692E+00 ( 4.938eV) + 0.1590658E+00 ( 4.328eV) + 0.1517911E+00 ( 4.130eV) + 0.1506354E+00 ( 4.099eV) + 0.1434228E+00 ( 3.903eV) + 0.1257005E+00 ( 3.421eV) + 0.1240233E+00 ( 3.375eV) + 0.1194046E+00 ( 3.249eV) + 0.8306212E-01 ( 2.260eV) + 0.7526567E-01 ( 2.048eV) + 0.6944420E-01 ( 1.890eV) + 0.5839207E-01 ( 1.589eV) + 0.4472481E-01 ( 1.217eV) + 0.4048496E-01 ( 1.102eV) + 0.3038261E-01 ( 0.827eV) + 0.2407200E-01 ( 0.655eV) + 0.1884481E-01 ( 0.513eV) + 0.1121639E-01 ( 0.305eV) + -0.2542431E-01 ( -0.692eV) + -0.3037207E-01 ( -0.826eV) + -0.5536232E-01 ( -1.506eV) + -0.6974044E-01 ( -1.898eV) + -0.7119360E-01 ( -1.937eV) + -0.7501696E-01 ( -2.041eV) + -0.8770042E-01 ( -2.386eV) + -0.1074365E+00 ( -2.924eV) + -0.1278938E+00 ( -3.480eV) + -0.1400772E+00 ( -3.812eV) + -0.1794349E+00 ( -4.883eV) + -0.1816377E+00 ( -4.943eV) + -0.1877152E+00 ( -5.108eV) + -0.1938653E+00 ( -5.275eV) + -0.3184901E+00 ( -8.667eV) + -0.3190436E+00 ( -8.682eV) + -0.4535581E+00 ( -12.342eV) + -0.4537871E+00 ( -12.348eV) + -0.4688425E+00 ( -12.758eV) + -0.4810115E+00 ( -13.089eV) + -0.5852033E+00 ( -15.924eV) + -0.5933651E+00 ( -16.146eV) + -0.5960452E+00 ( -16.219eV) + -0.5978031E+00 ( -16.267eV) + -0.6955142E+00 ( -18.926eV) + -0.6979927E+00 ( -18.993eV) + -0.8131458E+00 ( -22.127eV) + -0.8138969E+00 ( -22.147eV) + + Total PSPW energy : -0.2073020896E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596768E+01 + main loop : 0.670287E+02 + epilogue : 0.612671E-01 + total : 0.730577E+02 + cputime/step: 0.406235E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.548396E+00 0.332361E-02 + dot products : 0.167745E+02 0.101663E+00 + geodesic : 0.102894E+02 0.623600E-01 + ffm_dgemm : 0.249944E+01 0.151481E-01 + fmf_dgemm : 0.804878E+01 0.487805E-01 + m_diagonalize : 0.840321E-01 0.509285E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116422E+01 0.705589E-02 + local pseudopotentials : 0.114298E-02 0.692714E-05 + non-local pseudopotentials : 0.201437E+02 0.122083E+00 + hartree potentials : 0.379009E-01 0.229703E-03 + ion-ion interaction : 0.229367E+01 0.139010E-01 + structure factors : 0.423679E+00 0.256775E-02 + phase factors : 0.741482E-04 0.449383E-06 + masking and packing : 0.144474E+01 0.875599E-02 + queue fft : 0.230767E+02 0.139859E+00 + queue fft (serial) : 0.164440E+02 0.996604E-01 + queue fft (message passing): 0.566013E+01 0.343038E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:06:02 2011 <<< +warning: line search wanted E= -207.302053 found E= -207.293749 Flipped sign to alpha=-0.02 + + -------- + Step 39 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82716307 9.22916878 4.66693339 + 2 Si 14.0000 5.34832684 10.63630271 11.37449715 + 3 Si 14.0000 1.83097686 14.61337126 4.66933960 + 4 Si 14.0000 5.34451304 5.25210023 11.37209094 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32455053 17.50593586 16.04046806 + 7 Mg 12.0000 2.85093937 2.35953564 0.00096249 + 8 O 8.0000 1.30863788 13.86136241 1.88647223 + 9 O 8.0000 5.86685202 6.00410909 14.15495831 + 10 O 8.0000 4.14083473 10.80963875 1.80626508 + 11 O 8.0000 3.03465517 9.05583274 14.23516546 + 12 O 8.0000 1.30236450 8.47942239 1.88647223 + 13 O 8.0000 5.87312540 11.38604910 14.15495831 + 14 O 8.0000 0.62604020 16.51333069 5.58402197 + 15 O 8.0000 6.54944970 3.35214080 10.45740857 + 16 O 8.0000 3.48120066 15.89783586 5.60487583 + 17 O 8.0000 3.69428924 3.96763563 10.43655471 + 18 O 8.0000 1.89826671 12.18515143 5.58883440 + 19 O 8.0000 5.27722319 7.68032006 10.45259614 + 20 H 1.0000 4.39940898 11.21657340 3.25641040 + 21 H 1.0000 2.77608093 8.64889809 12.78502014 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.472 4.378 16.041 > + a= 5.742 b= 16.154 c= 16.693 + alpha= 74.796 beta= 86.724 gamma= 96.669 + omega= 1477.9 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:06:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988191046911 47.99999999999999 1.1808953088632279E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.472 4.378 16.041 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.154 c= 16.693 + alpha= 74.796 beta= 86.724 gamma= 96.669 + omega= 1477.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3391 waves 3391 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99304015 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073038615E+03 -0.44145E-05 0.22119E-03 + 20 -0.2073038740E+03 -0.37223E-06 0.93735E-06 + 30 -0.2073038756E+03 -0.63459E-07 0.16830E-06 + 40 -0.2073038760E+03 -0.37330E-07 0.47503E-07 + 50 -0.2073038763E+03 -0.21401E-07 0.61831E-07 + 60 -0.2073038764E+03 -0.40492E-08 0.14257E-07 + 70 -0.2073038765E+03 -0.83119E-09 0.27903E-08 + 80 -0.2073038765E+03 -0.65661E-09 0.67930E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073038765E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1474344404E+02 ( -0.30716E+00/electron) + hartree energy : 0.1255586199E+03 ( 0.26158E+01/electron) + exc-corr energy : -0.5113357269E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8195908109E+02 ( -0.39028E+01/ion) + + kinetic (planewave) : 0.1453131745E+03 ( 0.30274E+01/electron) + V_local (planewave) : -0.3434706649E+03 ( -0.71556E+01/electron) + V_nl (planewave) : -0.1612352064E+01 ( -0.33591E-01/electron) + V_Coul (planewave) : 0.2511172397E+03 ( 0.52316E+01/electron) + V_xc. (planewave) : -0.6609084122E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101459789E+01 + + orbital energies: + 0.2185206E+00 ( 5.946eV) + 0.1954599E+00 ( 5.319eV) + 0.1820830E+00 ( 4.955eV) + 0.1595941E+00 ( 4.343eV) + 0.1523259E+00 ( 4.145eV) + 0.1511572E+00 ( 4.113eV) + 0.1439682E+00 ( 3.918eV) + 0.1264568E+00 ( 3.441eV) + 0.1246770E+00 ( 3.393eV) + 0.1201434E+00 ( 3.269eV) + 0.8348751E-01 ( 2.272eV) + 0.7563615E-01 ( 2.058eV) + 0.7004780E-01 ( 1.906eV) + 0.5918372E-01 ( 1.610eV) + 0.4529627E-01 ( 1.233eV) + 0.4122230E-01 ( 1.122eV) + 0.3095697E-01 ( 0.842eV) + 0.2485339E-01 ( 0.676eV) + 0.1929275E-01 ( 0.525eV) + 0.1157499E-01 ( 0.315eV) + -0.2521944E-01 ( -0.686eV) + -0.3023069E-01 ( -0.823eV) + -0.5495849E-01 ( -1.496eV) + -0.6949178E-01 ( -1.891eV) + -0.7107487E-01 ( -1.934eV) + -0.7454809E-01 ( -2.029eV) + -0.8740967E-01 ( -2.379eV) + -0.1071003E+00 ( -2.914eV) + -0.1275374E+00 ( -3.470eV) + -0.1398909E+00 ( -3.807eV) + -0.1790443E+00 ( -4.872eV) + -0.1811467E+00 ( -4.929eV) + -0.1870693E+00 ( -5.090eV) + -0.1932404E+00 ( -5.258eV) + -0.3176773E+00 ( -8.645eV) + -0.3182213E+00 ( -8.659eV) + -0.4525645E+00 ( -12.315eV) + -0.4527912E+00 ( -12.321eV) + -0.4681752E+00 ( -12.740eV) + -0.4803890E+00 ( -13.072eV) + -0.5848332E+00 ( -15.914eV) + -0.5929993E+00 ( -16.136eV) + -0.5956600E+00 ( -16.209eV) + -0.5975211E+00 ( -16.260eV) + -0.6953296E+00 ( -18.921eV) + -0.6978427E+00 ( -18.989eV) + -0.8124745E+00 ( -22.109eV) + -0.8132187E+00 ( -22.129eV) + + Total PSPW energy : -0.2073038765E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52677 -0.01599 0.01305 ) + ( 0.04695 -0.01257 -0.07988 ) + ( 0.02737 -0.08799 0.03617 ) + =================================================== + |S| = 0.54448E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.487E+08 atm + + + dE/da = -0.52866 + dE/db = -0.01257 + dE/dc = 0.01496 + dE/dalpha = 1.42740 + dE/dbeta = -0.16330 + dE/dgamma = 0.12779 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597524E+01 + main loop : 0.759316E+02 + epilogue : 0.598762E-01 + total : 0.819667E+02 + cputime/step: 0.462997E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.615124E+00 0.375076E-02 + dot products : 0.178914E+02 0.109094E+00 + geodesic : 0.105308E+02 0.642121E-01 + ffm_dgemm : 0.249992E+01 0.152434E-01 + fmf_dgemm : 0.827639E+01 0.504658E-01 + m_diagonalize : 0.853798E-01 0.520609E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115603E+01 0.704898E-02 + local pseudopotentials : 0.813007E-02 0.495736E-04 + non-local pseudopotentials : 0.216383E+02 0.131941E+00 + hartree potentials : 0.382106E-01 0.232992E-03 + ion-ion interaction : 0.319468E+01 0.194798E-01 + structure factors : 0.460535E+00 0.280814E-02 + phase factors : 0.739098E-04 0.450669E-06 + masking and packing : 0.143954E+01 0.877766E-02 + queue fft : 0.227072E+02 0.138458E+00 + queue fft (serial) : 0.163085E+02 0.994420E-01 + queue fft (message passing): 0.542937E+01 0.331059E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:24 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 39 -207.30387646 -4.0D-03 1.42740 0.18495 0.00048 0.00257 10748.2 + ok + + Limiting step in negative mode 1 eval=-3.3D+00 grad= 1.4D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-4.4D-02 grad=-8.4D-03 step= 9.0D-02 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99851929448143 47.99999999999999 1.4807055185670492E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.186 0.000 > + a3=< 1.506 4.853 15.798 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.388 -0.124 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.743 b= 16.186 c= 16.595 + alpha= 72.996 beta= 86.775 gamma= 96.659 + omega= 1458.6 + + density cutoff= 21.000 fft= 14x 36x 36( 3338 waves 3338 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3338 waves 3338 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00802587 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072753921E+03 -0.25131E-03 0.12781E-01 + 20 -0.2072761850E+03 -0.27965E-04 0.85058E-04 + 30 -0.2072763002E+03 -0.44215E-05 0.16634E-04 + 40 -0.2072763290E+03 -0.26636E-05 0.34938E-05 + 50 -0.2072763545E+03 -0.18843E-05 0.59833E-05 + 60 -0.2072763653E+03 -0.58804E-06 0.26357E-05 + 70 -0.2072763678E+03 -0.81044E-07 0.37148E-06 + 80 -0.2072763682E+03 -0.12192E-07 0.13784E-07 + 90 -0.2072763682E+03 -0.27214E-08 0.35263E-08 + 100 -0.2072763682E+03 -0.11487E-08 0.15213E-08 + 110 -0.2072763682E+03 -0.99493E-09 0.48738E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:09:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072763682E+03 ( -0.98703E+01/ion) + total orbital energy: -0.1429705649E+02 ( -0.29786E+00/electron) + hartree energy : 0.1239618588E+03 ( 0.25825E+01/electron) + exc-corr energy : -0.5119959193E+02 ( -0.10667E+01/electron) + ion-ion energy : -0.8399233618E+02 ( -0.39996E+01/ion) + + kinetic (planewave) : 0.1455210661E+03 ( 0.30317E+01/electron) + V_local (planewave) : -0.3399585767E+03 ( -0.70825E+01/electron) + V_nl (planewave) : -0.1608788273E+01 ( -0.33516E-01/electron) + V_Coul (planewave) : 0.2479237175E+03 ( 0.51651E+01/electron) + V_xc. (planewave) : -0.6617447513E+02 ( -0.13786E+01/electron) + Virial Coefficient : -0.1098247332E+01 + + orbital energies: + 0.2249610E+00 ( 6.122eV) + 0.2035250E+00 ( 5.538eV) + 0.1892336E+00 ( 5.149eV) + 0.1658076E+00 ( 4.512eV) + 0.1579541E+00 ( 4.298eV) + 0.1571575E+00 ( 4.277eV) + 0.1506285E+00 ( 4.099eV) + 0.1339938E+00 ( 3.646eV) + 0.1290173E+00 ( 3.511eV) + 0.1248489E+00 ( 3.397eV) + 0.8936757E-01 ( 2.432eV) + 0.7949587E-01 ( 2.163eV) + 0.7558134E-01 ( 2.057eV) + 0.6750535E-01 ( 1.837eV) + 0.5050449E-01 ( 1.374eV) + 0.4764004E-01 ( 1.296eV) + 0.3621195E-01 ( 0.985eV) + 0.3243308E-01 ( 0.883eV) + 0.2402190E-01 ( 0.654eV) + 0.1547999E-01 ( 0.421eV) + -0.2399737E-01 ( -0.653eV) + -0.2931598E-01 ( -0.798eV) + -0.5134378E-01 ( -1.397eV) + -0.6772447E-01 ( -1.843eV) + -0.6784499E-01 ( -1.846eV) + -0.7237076E-01 ( -1.969eV) + -0.8504931E-01 ( -2.314eV) + -0.1051794E+00 ( -2.862eV) + -0.1235028E+00 ( -3.361eV) + -0.1378126E+00 ( -3.750eV) + -0.1752550E+00 ( -4.769eV) + -0.1761232E+00 ( -4.793eV) + -0.1815472E+00 ( -4.940eV) + -0.1873260E+00 ( -5.097eV) + -0.3127433E+00 ( -8.510eV) + -0.3131435E+00 ( -8.521eV) + -0.4459089E+00 ( -12.134eV) + -0.4461387E+00 ( -12.140eV) + -0.4616743E+00 ( -12.563eV) + -0.4743990E+00 ( -12.909eV) + -0.5804747E+00 ( -15.796eV) + -0.5878765E+00 ( -15.997eV) + -0.5929902E+00 ( -16.136eV) + -0.5965528E+00 ( -16.233eV) + -0.6942100E+00 ( -18.891eV) + -0.6969958E+00 ( -18.966eV) + -0.8078297E+00 ( -21.982eV) + -0.8085666E+00 ( -22.002eV) + + Total PSPW energy : -0.2072763682E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597956E+01 + main loop : 0.994636E+02 + epilogue : 0.579290E-01 + total : 0.105501E+03 + cputime/step: 0.416166E+00 ( 239 evalulations, 102 linesearches) + + +Time spent doing total step + FFTs : 0.775239E+00 0.324368E-02 + dot products : 0.254748E+02 0.106589E+00 + geodesic : 0.165563E+02 0.692733E-01 + ffm_dgemm : 0.425711E+01 0.178122E-01 + fmf_dgemm : 0.105460E+02 0.441254E-01 + m_diagonalize : 0.118713E+00 0.496707E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.168633E+01 0.705579E-02 + local pseudopotentials : 0.107193E-02 0.448506E-05 + non-local pseudopotentials : 0.270193E+02 0.113052E+00 + hartree potentials : 0.468924E-01 0.196203E-03 + ion-ion interaction : 0.315452E+01 0.131988E-01 + structure factors : 0.572640E+00 0.239598E-02 + phase factors : 0.700951E-04 0.293285E-06 + masking and packing : 0.269234E+01 0.112650E-01 + queue fft : 0.376908E+02 0.157702E+00 + queue fft (serial) : 0.255898E+02 0.107070E+00 + queue fft (message passing): 0.106185E+02 0.444288E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:09 2011 <<< + Line search: + step= 0.35 grad=-1.3D-01 hess= 6.0D-01 energy= -207.276368 mode=bracket + new step= 0.11 predicted energy= -207.311364 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980683604127 48.00000000000001 1.9316395873403280E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.164 0.000 > + a3=< 1.483 4.529 15.966 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.164 c= 16.662 + alpha= 74.227 beta= 86.740 gamma= 96.666 + omega= 1471.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99769291 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072868554E+03 -0.11968E-03 0.64117E-02 + 20 -0.2072872300E+03 -0.13528E-04 0.36253E-04 + 30 -0.2072872922E+03 -0.28753E-05 0.92639E-05 + 40 -0.2072873163E+03 -0.25919E-05 0.37771E-05 + 50 -0.2072873368E+03 -0.11366E-05 0.50466E-05 + 60 -0.2072873420E+03 -0.23678E-06 0.10166E-05 + 70 -0.2072873430E+03 -0.32310E-07 0.11959E-06 + 80 -0.2072873431E+03 -0.42101E-08 0.46942E-08 + 90 -0.2072873431E+03 -0.86536E-09 0.95302E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:10:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072873431E+03 ( -0.98708E+01/ion) + total orbital energy: -0.1460966486E+02 ( -0.30437E+00/electron) + hartree energy : 0.1250359073E+03 ( 0.26049E+01/electron) + exc-corr energy : -0.5115154799E+02 ( -0.10657E+01/electron) + ion-ion energy : -0.8260369150E+02 ( -0.39335E+01/ion) + + kinetic (planewave) : 0.1453475184E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3423208283E+03 ( -0.71317E+01/electron) + V_nl (planewave) : -0.1594700949E+01 ( -0.33223E-01/electron) + V_Coul (planewave) : 0.2500718146E+03 ( 0.52098E+01/electron) + V_xc. (planewave) : -0.6611346854E+02 ( -0.13774E+01/electron) + Virial Coefficient : -0.1100515406E+01 + + orbital energies: + 0.2207571E+00 ( 6.007eV) + 0.1981444E+00 ( 5.392eV) + 0.1845102E+00 ( 5.021eV) + 0.1616758E+00 ( 4.399eV) + 0.1547115E+00 ( 4.210eV) + 0.1532530E+00 ( 4.170eV) + 0.1455880E+00 ( 3.962eV) + 0.1285446E+00 ( 3.498eV) + 0.1257864E+00 ( 3.423eV) + 0.1213213E+00 ( 3.301eV) + 0.8510156E-01 ( 2.316eV) + 0.7690955E-01 ( 2.093eV) + 0.7179381E-01 ( 1.954eV) + 0.6205009E-01 ( 1.688eV) + 0.4687379E-01 ( 1.276eV) + 0.4324959E-01 ( 1.177eV) + 0.3271492E-01 ( 0.890eV) + 0.2738642E-01 ( 0.745eV) + 0.2066453E-01 ( 0.562eV) + 0.1259288E-01 ( 0.343eV) + -0.2499103E-01 ( -0.680eV) + -0.2987326E-01 ( -0.813eV) + -0.5407846E-01 ( -1.472eV) + -0.6898969E-01 ( -1.877eV) + -0.7056409E-01 ( -1.920eV) + -0.7323004E-01 ( -1.993eV) + -0.8685117E-01 ( -2.363eV) + -0.1064864E+00 ( -2.898eV) + -0.1261796E+00 ( -3.434eV) + -0.1391351E+00 ( -3.786eV) + -0.1779319E+00 ( -4.842eV) + -0.1795147E+00 ( -4.885eV) + -0.1854658E+00 ( -5.047eV) + -0.1916767E+00 ( -5.216eV) + -0.3164382E+00 ( -8.611eV) + -0.3169215E+00 ( -8.624eV) + -0.4507862E+00 ( -12.267eV) + -0.4510141E+00 ( -12.273eV) + -0.4662600E+00 ( -12.688eV) + -0.4786312E+00 ( -13.024eV) + -0.5837605E+00 ( -15.885eV) + -0.5917879E+00 ( -16.103eV) + -0.5947990E+00 ( -16.185eV) + -0.5970613E+00 ( -16.247eV) + -0.6950423E+00 ( -18.913eV) + -0.6976312E+00 ( -18.984eV) + -0.8113106E+00 ( -22.077eV) + -0.8120501E+00 ( -22.097eV) + + Total PSPW energy : -0.2072873431E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602842E+01 + main loop : 0.848762E+02 + epilogue : 0.585451E-01 + total : 0.909631E+02 + cputime/step: 0.424381E+00 ( 200 evalulations, 88 linesearches) + + +Time spent doing total step + FFTs : 0.650255E+00 0.325128E-02 + dot products : 0.216550E+02 0.108275E+00 + geodesic : 0.139771E+02 0.698854E-01 + ffm_dgemm : 0.375064E+01 0.187532E-01 + fmf_dgemm : 0.936988E+01 0.468494E-01 + m_diagonalize : 0.102697E+00 0.513483E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141190E+01 0.705948E-02 + local pseudopotentials : 0.104094E-02 0.520468E-05 + non-local pseudopotentials : 0.235061E+02 0.117530E+00 + hartree potentials : 0.424724E-01 0.212362E-03 + ion-ion interaction : 0.258207E+01 0.129104E-01 + structure factors : 0.490075E+00 0.245038E-02 + phase factors : 0.708103E-04 0.354052E-06 + masking and packing : 0.231786E+01 0.115893E-01 + queue fft : 0.317244E+02 0.158622E+00 + queue fft (serial) : 0.214141E+02 0.107070E+00 + queue fft (message passing): 0.904949E+01 0.452475E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:10:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:10:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996206582437 47.99999999999999 3.7934175630027767E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.475 4.416 16.023 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.685 + alpha= 74.654 beta= 86.728 gamma= 96.669 + omega= 1476.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99419558 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:10:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072985185E+03 -0.15699E-04 0.79601E-03 + 20 -0.2072985668E+03 -0.16188E-05 0.52484E-05 + 30 -0.2072985730E+03 -0.17940E-06 0.99797E-06 + 40 -0.2072985737E+03 -0.31392E-07 0.64815E-07 + 50 -0.2072985740E+03 -0.19759E-07 0.27628E-07 + 60 -0.2072985741E+03 -0.91192E-08 0.30425E-07 + 70 -0.2072985741E+03 -0.19863E-08 0.12695E-07 + 80 -0.2072985741E+03 -0.95574E-09 0.28243E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072985741E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1470731459E+02 ( -0.30640E+00/electron) + hartree energy : 0.1254293134E+03 ( 0.26131E+01/electron) + exc-corr energy : -0.5113801444E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8212036734E+02 ( -0.39105E+01/ion) + + kinetic (planewave) : 0.1453201123E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3431825110E+03 ( -0.71496E+01/electron) + V_nl (planewave) : -0.1607106965E+01 ( -0.33481E-01/electron) + V_Coul (planewave) : 0.2508586267E+03 ( 0.52262E+01/electron) + V_xc. (planewave) : -0.6609643559E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101206326E+01 + + orbital energies: + 0.2190303E+00 ( 5.960eV) + 0.1964040E+00 ( 5.344eV) + 0.1827769E+00 ( 4.974eV) + 0.1602682E+00 ( 4.361eV) + 0.1529621E+00 ( 4.162eV) + 0.1517059E+00 ( 4.128eV) + 0.1442712E+00 ( 3.926eV) + 0.1269599E+00 ( 3.455eV) + 0.1248590E+00 ( 3.398eV) + 0.1203893E+00 ( 3.276eV) + 0.8390596E-01 ( 2.283eV) + 0.7606218E-01 ( 2.070eV) + 0.7054630E-01 ( 1.920eV) + 0.6015647E-01 ( 1.637eV) + 0.4570894E-01 ( 1.244eV) + 0.4188171E-01 ( 1.140eV) + 0.3158105E-01 ( 0.859eV) + 0.2547914E-01 ( 0.693eV) + 0.1964595E-01 ( 0.535eV) + 0.1185368E-01 ( 0.323eV) + -0.2509753E-01 ( -0.683eV) + -0.3017708E-01 ( -0.821eV) + -0.5469013E-01 ( -1.488eV) + -0.6932571E-01 ( -1.886eV) + -0.7087533E-01 ( -1.929eV) + -0.7421192E-01 ( -2.019eV) + -0.8722786E-01 ( -2.374eV) + -0.1068441E+00 ( -2.907eV) + -0.1270901E+00 ( -3.458eV) + -0.1397317E+00 ( -3.802eV) + -0.1787991E+00 ( -4.865eV) + -0.1806670E+00 ( -4.916eV) + -0.1866878E+00 ( -5.080eV) + -0.1928844E+00 ( -5.249eV) + -0.3175104E+00 ( -8.640eV) + -0.3180224E+00 ( -8.654eV) + -0.4522981E+00 ( -12.308eV) + -0.4525134E+00 ( -12.314eV) + -0.4675896E+00 ( -12.724eV) + -0.4798410E+00 ( -13.057eV) + -0.5844959E+00 ( -15.905eV) + -0.5926656E+00 ( -16.127eV) + -0.5953773E+00 ( -16.201eV) + -0.5972977E+00 ( -16.253eV) + -0.6951172E+00 ( -18.915eV) + -0.6976553E+00 ( -18.984eV) + -0.8123357E+00 ( -22.105eV) + -0.8130759E+00 ( -22.125eV) + + Total PSPW energy : -0.2072985741E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599870E+01 + main loop : 0.703777E+02 + epilogue : 0.623980E-01 + total : 0.764388E+02 + cputime/step: 0.409173E+00 ( 172 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.564527E+00 0.328214E-02 + dot products : 0.174943E+02 0.101711E+00 + geodesic : 0.109028E+02 0.633886E-01 + ffm_dgemm : 0.285206E+01 0.165818E-01 + fmf_dgemm : 0.824448E+01 0.479331E-01 + m_diagonalize : 0.885684E-01 0.514933E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121225E+01 0.704796E-02 + local pseudopotentials : 0.112605E-02 0.654681E-05 + non-local pseudopotentials : 0.205169E+02 0.119285E+00 + hartree potentials : 0.380697E-01 0.221336E-03 + ion-ion interaction : 0.229415E+01 0.133381E-01 + structure factors : 0.426078E+00 0.247720E-02 + phase factors : 0.729561E-04 0.424163E-06 + masking and packing : 0.167373E+01 0.973101E-02 + queue fft : 0.253078E+02 0.147138E+00 + queue fft (serial) : 0.177234E+02 0.103043E+00 + queue fft (message passing): 0.655112E+01 0.380879E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992405946418 47.99999999999999 7.5940535815277599E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.152 0.000 > + a3=< 1.470 4.340 16.060 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.152 c= 16.701 + alpha= 74.938 beta= 86.720 gamma= 96.670 + omega= 1479.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99188996 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:12:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073041395E+03 -0.80529E-05 0.34528E-03 + 20 -0.2073041651E+03 -0.88944E-06 0.32480E-05 + 30 -0.2073041687E+03 -0.12635E-06 0.58300E-06 + 40 -0.2073041693E+03 -0.42984E-07 0.65030E-07 + 50 -0.2073041697E+03 -0.30162E-07 0.56652E-07 + 60 -0.2073041699E+03 -0.11317E-07 0.41315E-07 + 70 -0.2073041700E+03 -0.16120E-08 0.84456E-08 + 80 -0.2073041700E+03 -0.95964E-09 0.35557E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:13:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073041700E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1477927404E+02 ( -0.30790E+00/electron) + hartree energy : 0.1256829669E+03 ( 0.26184E+01/electron) + exc-corr energy : -0.5112809566E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8179770627E+02 ( -0.38951E+01/ion) + + kinetic (planewave) : 0.1452927572E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3437445686E+03 ( -0.71613E+01/electron) + V_nl (planewave) : -0.1609523482E+01 ( -0.33532E-01/electron) + V_Coul (planewave) : 0.2513659337E+03 ( 0.52368E+01/electron) + V_xc. (planewave) : -0.6608387286E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101720652E+01 + + orbital energies: + 0.2181046E+00 ( 5.935eV) + 0.1948648E+00 ( 5.303eV) + 0.1816408E+00 ( 4.943eV) + 0.1591851E+00 ( 4.332eV) + 0.1519540E+00 ( 4.135eV) + 0.1507561E+00 ( 4.102eV) + 0.1435247E+00 ( 3.906eV) + 0.1258966E+00 ( 3.426eV) + 0.1243243E+00 ( 3.383eV) + 0.1196904E+00 ( 3.257eV) + 0.8309352E-01 ( 2.261eV) + 0.7531807E-01 ( 2.050eV) + 0.6963159E-01 ( 1.895eV) + 0.5857227E-01 ( 1.594eV) + 0.4488386E-01 ( 1.221eV) + 0.4069352E-01 ( 1.107eV) + 0.3050483E-01 ( 0.830eV) + 0.2428715E-01 ( 0.661eV) + 0.1893798E-01 ( 0.515eV) + 0.1123995E-01 ( 0.306eV) + -0.2550189E-01 ( -0.694eV) + -0.3049256E-01 ( -0.830eV) + -0.5519983E-01 ( -1.502eV) + -0.6965663E-01 ( -1.895eV) + -0.7118016E-01 ( -1.937eV) + -0.7486222E-01 ( -2.037eV) + -0.8761634E-01 ( -2.384eV) + -0.1073032E+00 ( -2.920eV) + -0.1277678E+00 ( -3.477eV) + -0.1400518E+00 ( -3.811eV) + -0.1793370E+00 ( -4.880eV) + -0.1815342E+00 ( -4.940eV) + -0.1875303E+00 ( -5.103eV) + -0.1936143E+00 ( -5.269eV) + -0.3181992E+00 ( -8.659eV) + -0.3187485E+00 ( -8.674eV) + -0.4531951E+00 ( -12.332eV) + -0.4534282E+00 ( -12.339eV) + -0.4686455E+00 ( -12.753eV) + -0.4808229E+00 ( -13.084eV) + -0.5850647E+00 ( -15.921eV) + -0.5932441E+00 ( -16.143eV) + -0.5959786E+00 ( -16.218eV) + -0.5977643E+00 ( -16.266eV) + -0.6954509E+00 ( -18.924eV) + -0.6979421E+00 ( -18.992eV) + -0.8129309E+00 ( -22.121eV) + -0.8136781E+00 ( -22.141eV) + + Total PSPW energy : -0.2073041700E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597024E+01 + main loop : 0.681240E+02 + epilogue : 0.614100E-01 + total : 0.741556E+02 + cputime/step: 0.410385E+00 ( 166 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.546644E+00 0.329304E-02 + dot products : 0.170446E+02 0.102678E+00 + geodesic : 0.103400E+02 0.622893E-01 + ffm_dgemm : 0.282322E+01 0.170073E-01 + fmf_dgemm : 0.791409E+01 0.476753E-01 + m_diagonalize : 0.855427E-01 0.515317E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117177E+01 0.705887E-02 + local pseudopotentials : 0.112605E-02 0.678344E-05 + non-local pseudopotentials : 0.198703E+02 0.119701E+00 + hartree potentials : 0.365086E-01 0.219931E-03 + ion-ion interaction : 0.229412E+01 0.138200E-01 + structure factors : 0.421738E+00 0.254059E-02 + phase factors : 0.760555E-04 0.458166E-06 + masking and packing : 0.163209E+01 0.983185E-02 + queue fft : 0.244911E+02 0.147537E+00 + queue fft (serial) : 0.170609E+02 0.102777E+00 + queue fft (message passing): 0.643362E+01 0.387567E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:13:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:13:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991724339128 48.00000000000001 8.2756608719591895E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.147 0.000 > + a3=< 1.464 4.264 16.097 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.046 0.389 -0.107 > + b3=< 0.000 0.000 0.390 > + lattice: a= 5.742 b= 16.147 c= 16.716 + alpha= 75.223 beta= 86.712 gamma= 96.672 + omega= 1482.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.98960546 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073010435E+03 -0.64362E-05 0.31835E-03 + 20 -0.2073010620E+03 -0.54607E-06 0.13369E-05 + 30 -0.2073010643E+03 -0.11066E-06 0.22846E-06 + 40 -0.2073010652E+03 -0.80932E-07 0.11564E-06 + 50 -0.2073010658E+03 -0.35269E-07 0.12586E-06 + 60 -0.2073010660E+03 -0.43993E-08 0.17250E-07 + 70 -0.2073010660E+03 -0.85991E-09 0.31805E-08 + 80 -0.2073010660E+03 -0.68388E-09 0.91768E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073010660E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1484847519E+02 ( -0.30934E+00/electron) + hartree energy : 0.1259305239E+03 ( 0.26236E+01/electron) + exc-corr energy : -0.5111662908E+02 ( -0.10649E+01/electron) + ion-ion energy : -0.8147469219E+02 ( -0.38797E+01/ion) + + kinetic (planewave) : 0.1452395783E+03 ( 0.30258E+01/electron) + V_local (planewave) : -0.3442852487E+03 ( -0.71726E+01/electron) + V_nl (planewave) : -0.1594598280E+01 ( -0.33221E-01/electron) + V_Coul (planewave) : 0.2518610479E+03 ( 0.52471E+01/electron) + V_xc. (planewave) : -0.6606925442E+02 ( -0.13764E+01/electron) + Virial Coefficient : -0.1102234359E+01 + + orbital energies: + 0.2172150E+00 ( 5.911eV) + 0.1938047E+00 ( 5.274eV) + 0.1806667E+00 ( 4.916eV) + 0.1583316E+00 ( 4.308eV) + 0.1512015E+00 ( 4.114eV) + 0.1500229E+00 ( 4.082eV) + 0.1429863E+00 ( 3.891eV) + 0.1250132E+00 ( 3.402eV) + 0.1235204E+00 ( 3.361eV) + 0.1187868E+00 ( 3.232eV) + 0.8235996E-01 ( 2.241eV) + 0.7467483E-01 ( 2.032eV) + 0.6871101E-01 ( 1.870eV) + 0.5748651E-01 ( 1.564eV) + 0.4414773E-01 ( 1.201eV) + 0.3947067E-01 ( 1.074eV) + 0.2971767E-01 ( 0.809eV) + 0.2327563E-01 ( 0.633eV) + 0.1823055E-01 ( 0.496eV) + 0.1066556E-01 ( 0.290eV) + -0.2595852E-01 ( -0.706eV) + -0.3077079E-01 ( -0.837eV) + -0.5561750E-01 ( -1.513eV) + -0.7009493E-01 ( -1.907eV) + -0.7128349E-01 ( -1.940eV) + -0.7541769E-01 ( -2.052eV) + -0.8810508E-01 ( -2.397eV) + -0.1076887E+00 ( -2.930eV) + -0.1283838E+00 ( -3.494eV) + -0.1403747E+00 ( -3.820eV) + -0.1800357E+00 ( -4.899eV) + -0.1823106E+00 ( -4.961eV) + -0.1883592E+00 ( -5.126eV) + -0.1945305E+00 ( -5.293eV) + -0.3191336E+00 ( -8.684eV) + -0.3197082E+00 ( -8.700eV) + -0.4543526E+00 ( -12.364eV) + -0.4546044E+00 ( -12.371eV) + -0.4695017E+00 ( -12.776eV) + -0.4816027E+00 ( -13.105eV) + -0.5856576E+00 ( -15.937eV) + -0.5938009E+00 ( -16.158eV) + -0.5966624E+00 ( -16.236eV) + -0.5983381E+00 ( -16.282eV) + -0.6957462E+00 ( -18.932eV) + -0.6981926E+00 ( -18.999eV) + -0.8137726E+00 ( -22.144eV) + -0.8145222E+00 ( -22.164eV) + + Total PSPW energy : -0.2073010660E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596534E+01 + main loop : 0.683456E+02 + epilogue : 0.610230E-01 + total : 0.743719E+02 + cputime/step: 0.414216E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.549207E+00 0.332853E-02 + dot products : 0.171130E+02 0.103715E+00 + geodesic : 0.107369E+02 0.650722E-01 + ffm_dgemm : 0.250992E+01 0.152116E-01 + fmf_dgemm : 0.852700E+01 0.516788E-01 + m_diagonalize : 0.850575E-01 0.515500E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116418E+01 0.705563E-02 + local pseudopotentials : 0.114202E-02 0.692136E-05 + non-local pseudopotentials : 0.209713E+02 0.127099E+00 + hartree potentials : 0.386255E-01 0.234094E-03 + ion-ion interaction : 0.229558E+01 0.139126E-01 + structure factors : 0.427962E+00 0.259371E-02 + phase factors : 0.798702E-04 0.484062E-06 + masking and packing : 0.146129E+01 0.885633E-02 + queue fft : 0.231964E+02 0.140584E+00 + queue fft (serial) : 0.164578E+02 0.997440E-01 + queue fft (message passing): 0.569310E+01 0.345036E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:25 2011 <<< +warning: line search wanted E= -207.311364 found E= -207.287343 Flipped sign to alpha=-0.03 + + -------- + Step 40 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82634620 9.21684500 4.67234916 + 2 Si 14.0000 5.34632320 10.60805612 11.38769677 + 3 Si 14.0000 1.83015954 14.60021647 4.67475817 + 4 Si 14.0000 5.34250987 5.22468464 11.38528776 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32177075 17.46581833 16.05908233 + 7 Mg 12.0000 2.85089865 2.35908278 0.00096360 + 8 O 8.0000 1.30829958 13.85481025 1.88866140 + 9 O 8.0000 5.86436982 5.97009086 14.17138453 + 10 O 8.0000 4.14046973 10.80365251 1.80836117 + 11 O 8.0000 3.03219967 9.02124861 14.25168476 + 12 O 8.0000 1.30202629 8.47369538 1.88866140 + 13 O 8.0000 5.87064311 11.35120574 14.17138453 + 14 O 8.0000 0.62508501 16.49779534 5.59050199 + 15 O 8.0000 6.54758439 3.32710577 10.46954394 + 16 O 8.0000 3.48020132 15.88225728 5.61138005 + 17 O 8.0000 3.69246808 3.94264384 10.44866588 + 18 O 8.0000 1.89729261 12.17022862 5.59532000 + 19 O 8.0000 5.27537679 7.65467250 10.46472593 + 20 H 1.0000 4.39879455 11.20714466 3.26018932 + 21 H 1.0000 2.77387485 8.61775646 12.79985661 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.152 0.000 > + a3=< 1.470 4.340 16.060 > + a= 5.742 b= 16.152 c= 16.701 + alpha= 74.938 beta= 86.720 gamma= 96.670 + omega= 1479.4 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988753933610 48.00000000000000 1.1246066389958287E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.152 0.000 > + a3=< 1.470 4.340 16.060 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.152 c= 16.701 + alpha= 74.938 beta= 86.720 gamma= 96.670 + omega= 1479.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99188996 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073041477E+03 -0.63697E-05 0.31079E-03 + 20 -0.2073041660E+03 -0.53702E-06 0.13377E-05 + 30 -0.2073041684E+03 -0.10830E-06 0.22692E-06 + 40 -0.2073041692E+03 -0.78193E-07 0.11031E-06 + 50 -0.2073041698E+03 -0.34629E-07 0.11529E-06 + 60 -0.2073041699E+03 -0.47939E-08 0.17624E-07 + 70 -0.2073041700E+03 -0.97944E-09 0.36183E-08 + 80 -0.2073041700E+03 -0.77850E-09 0.10317E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073041700E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1477911529E+02 ( -0.30790E+00/electron) + hartree energy : 0.1256831332E+03 ( 0.26184E+01/electron) + exc-corr energy : -0.5112811792E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8179770627E+02 ( -0.38951E+01/ion) + + kinetic (planewave) : 0.1452928869E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3437447710E+03 ( -0.71613E+01/electron) + V_nl (planewave) : -0.1609594928E+01 ( -0.33533E-01/electron) + V_Coul (planewave) : 0.2513662665E+03 ( 0.52368E+01/electron) + V_xc. (planewave) : -0.6608390276E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101719469E+01 + + orbital energies: + 0.2181046E+00 ( 5.935eV) + 0.1948672E+00 ( 5.303eV) + 0.1816431E+00 ( 4.943eV) + 0.1591853E+00 ( 4.332eV) + 0.1519558E+00 ( 4.135eV) + 0.1507574E+00 ( 4.102eV) + 0.1435280E+00 ( 3.906eV) + 0.1258991E+00 ( 3.426eV) + 0.1243259E+00 ( 3.383eV) + 0.1196918E+00 ( 3.257eV) + 0.8309664E-01 ( 2.261eV) + 0.7532097E-01 ( 2.050eV) + 0.6963346E-01 ( 1.895eV) + 0.5857465E-01 ( 1.594eV) + 0.4488501E-01 ( 1.221eV) + 0.4069412E-01 ( 1.107eV) + 0.3050642E-01 ( 0.830eV) + 0.2428803E-01 ( 0.661eV) + 0.1894012E-01 ( 0.515eV) + 0.1124324E-01 ( 0.306eV) + -0.2550136E-01 ( -0.694eV) + -0.3049209E-01 ( -0.830eV) + -0.5519870E-01 ( -1.502eV) + -0.6965448E-01 ( -1.895eV) + -0.7117802E-01 ( -1.937eV) + -0.7486152E-01 ( -2.037eV) + -0.8761546E-01 ( -2.384eV) + -0.1073021E+00 ( -2.920eV) + -0.1277656E+00 ( -3.477eV) + -0.1400507E+00 ( -3.811eV) + -0.1793366E+00 ( -4.880eV) + -0.1815331E+00 ( -4.940eV) + -0.1875297E+00 ( -5.103eV) + -0.1936143E+00 ( -5.269eV) + -0.3181977E+00 ( -8.659eV) + -0.3187469E+00 ( -8.674eV) + -0.4531934E+00 ( -12.332eV) + -0.4534265E+00 ( -12.338eV) + -0.4686405E+00 ( -12.752eV) + -0.4808180E+00 ( -13.084eV) + -0.5850636E+00 ( -15.921eV) + -0.5932434E+00 ( -16.143eV) + -0.5959775E+00 ( -16.218eV) + -0.5977629E+00 ( -16.266eV) + -0.6954485E+00 ( -18.924eV) + -0.6979399E+00 ( -18.992eV) + -0.8129294E+00 ( -22.121eV) + -0.8136766E+00 ( -22.141eV) + + Total PSPW energy : -0.2073041700E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52772 -0.01636 0.01340 ) + ( 0.04631 -0.01146 -0.08041 ) + ( 0.02837 -0.08856 0.03640 ) + =================================================== + |S| = 0.54558E+00 + pressure = -.168E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.487E+08 atm + + + dE/da = -0.52953 + dE/db = -0.01146 + dE/dc = 0.01529 + dE/dalpha = 1.43638 + dE/dbeta = -0.16910 + dE/dgamma = 0.13332 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.595980E+01 + main loop : 0.757319E+02 + epilogue : 0.609000E-01 + total : 0.817526E+02 + cputime/step: 0.458981E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.616876E+00 0.373864E-02 + dot products : 0.176684E+02 0.107081E+00 + geodesic : 0.101201E+02 0.613338E-01 + ffm_dgemm : 0.269562E+01 0.163371E-01 + fmf_dgemm : 0.773449E+01 0.468757E-01 + m_diagonalize : 0.851328E-01 0.515957E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116489E+01 0.705992E-02 + local pseudopotentials : 0.780106E-02 0.472791E-04 + non-local pseudopotentials : 0.207772E+02 0.125922E+00 + hartree potentials : 0.350649E-01 0.212515E-03 + ion-ion interaction : 0.319703E+01 0.193759E-01 + structure factors : 0.450172E+00 0.272831E-02 + phase factors : 0.779629E-04 0.472502E-06 + masking and packing : 0.163315E+01 0.989790E-02 + queue fft : 0.242162E+02 0.146765E+00 + queue fft (serial) : 0.169327E+02 0.102623E+00 + queue fft (message passing): 0.629693E+01 0.381632E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:47 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 40 -207.30416996 -2.9D-04 1.43638 0.18613 0.00102 0.00773 11251.4 + ok + + Restricting large step in mode 1 eval= 1.1D-02 step= 1.9D+00 new= 3.0D-01 + Restricting large step in mode 2 eval= 4.6D-02 step=-3.2D-01 new=-3.0D-01 + Restricting large step in mode 66 eval= 4.2D+00 step=-3.4D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99812978889246 47.99999999999999 1.8702111075370453E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.194 0.000 > + a3=< 1.541 5.026 15.805 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.388 -0.128 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.194 c= 16.656 + alpha= 72.438 beta= 86.742 gamma= 96.666 + omega= 1459.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3342 waves 3342 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3342 waves 3342 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00769033 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072921319E+03 -0.44004E-03 0.21828E-01 + 20 -0.2072934592E+03 -0.45324E-04 0.11933E-03 + 30 -0.2072936611E+03 -0.92070E-05 0.27267E-04 + 40 -0.2072937335E+03 -0.74530E-05 0.11048E-04 + 50 -0.2072937985E+03 -0.41726E-05 0.16541E-04 + 60 -0.2072938192E+03 -0.10081E-05 0.39925E-05 + 70 -0.2072938237E+03 -0.15828E-06 0.56309E-06 + 80 -0.2072938243E+03 -0.28376E-07 0.26546E-07 + 90 -0.2072938245E+03 -0.96492E-08 0.10065E-07 + 100 -0.2072938246E+03 -0.40716E-08 0.58201E-08 + 110 -0.2072938246E+03 -0.93875E-09 0.16091E-08 + 120 -0.2072938246E+03 -0.82701E-09 0.75023E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:17:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072938246E+03 ( -0.98711E+01/ion) + total orbital energy: -0.1428447999E+02 ( -0.29759E+00/electron) + hartree energy : 0.1237133019E+03 ( 0.25774E+01/electron) + exc-corr energy : -0.5118512082E+02 ( -0.10664E+01/electron) + ion-ion energy : -0.8426599449E+02 ( -0.40127E+01/ion) + + kinetic (planewave) : 0.1454398947E+03 ( 0.30300E+01/electron) + V_local (planewave) : -0.3393882794E+03 ( -0.70706E+01/electron) + V_nl (planewave) : -0.1607626557E+01 ( -0.33492E-01/electron) + V_Coul (planewave) : 0.2474266038E+03 ( 0.51547E+01/electron) + V_xc. (planewave) : -0.6615507264E+02 ( -0.13782E+01/electron) + Virial Coefficient : -0.1098215693E+01 + + orbital energies: + 0.2248380E+00 ( 6.118eV) + 0.2031071E+00 ( 5.527eV) + 0.1894991E+00 ( 5.157eV) + 0.1659986E+00 ( 4.517eV) + 0.1590164E+00 ( 4.327eV) + 0.1576891E+00 ( 4.291eV) + 0.1507681E+00 ( 4.103eV) + 0.1344603E+00 ( 3.659eV) + 0.1292899E+00 ( 3.518eV) + 0.1252395E+00 ( 3.408eV) + 0.8917263E-01 ( 2.427eV) + 0.7862227E-01 ( 2.139eV) + 0.7532531E-01 ( 2.050eV) + 0.6774817E-01 ( 1.844eV) + 0.5039597E-01 ( 1.371eV) + 0.4797035E-01 ( 1.305eV) + 0.3650031E-01 ( 0.993eV) + 0.3308367E-01 ( 0.900eV) + 0.2358491E-01 ( 0.642eV) + 0.1456483E-01 ( 0.396eV) + -0.2439863E-01 ( -0.664eV) + -0.2979349E-01 ( -0.811eV) + -0.5138058E-01 ( -1.398eV) + -0.6764797E-01 ( -1.841eV) + -0.6814185E-01 ( -1.854eV) + -0.7328278E-01 ( -1.994eV) + -0.8515616E-01 ( -2.317eV) + -0.1052967E+00 ( -2.865eV) + -0.1234958E+00 ( -3.361eV) + -0.1380782E+00 ( -3.757eV) + -0.1752058E+00 ( -4.768eV) + -0.1762623E+00 ( -4.796eV) + -0.1818235E+00 ( -4.948eV) + -0.1869064E+00 ( -5.086eV) + -0.3119173E+00 ( -8.488eV) + -0.3123181E+00 ( -8.499eV) + -0.4442239E+00 ( -12.088eV) + -0.4444666E+00 ( -12.095eV) + -0.4606254E+00 ( -12.534eV) + -0.4732713E+00 ( -12.878eV) + -0.5799592E+00 ( -15.782eV) + -0.5876901E+00 ( -15.992eV) + -0.5937421E+00 ( -16.157eV) + -0.5972175E+00 ( -16.251eV) + -0.6943764E+00 ( -18.895eV) + -0.6972535E+00 ( -18.973eV) + -0.8072378E+00 ( -21.966eV) + -0.8079452E+00 ( -21.985eV) + + Total PSPW energy : -0.2072938246E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596830E+01 + main loop : 0.103864E+03 + epilogue : 0.610311E-01 + total : 0.109893E+03 + cputime/step: 0.408913E+00 ( 254 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.839291E+00 0.330430E-02 + dot products : 0.262515E+02 0.103352E+00 + geodesic : 0.183433E+02 0.722177E-01 + ffm_dgemm : 0.379336E+01 0.149345E-01 + fmf_dgemm : 0.122798E+02 0.483458E-01 + m_diagonalize : 0.130332E+00 0.513116E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.178980E+01 0.704645E-02 + local pseudopotentials : 0.113893E-02 0.448396E-05 + non-local pseudopotentials : 0.298484E+02 0.117513E+00 + hartree potentials : 0.582669E-01 0.229397E-03 + ion-ion interaction : 0.344499E+01 0.135630E-01 + structure factors : 0.630689E+00 0.248303E-02 + phase factors : 0.829697E-04 0.326652E-06 + masking and packing : 0.219360E+01 0.863622E-02 + queue fft : 0.354421E+02 0.139536E+00 + queue fft (serial) : 0.253169E+02 0.996728E-01 + queue fft (message passing): 0.863896E+01 0.340117E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:17:37 2011 <<< + Line search: + step= 0.14 grad=-4.4D-01 hess= 3.6D+00 energy= -207.293825 mode=bracket + new step= 0.06 predicted energy= -207.317975 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:17:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99969027264796 47.99999999999999 3.0972735203960156E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.170 0.000 > + a3=< 1.500 4.637 15.954 > + reciprocal: b1=< 1.102 0.000 -0.104 > + b2=< 0.045 0.389 -0.117 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.170 c= 16.682 + alpha= 73.862 beta= 86.729 gamma= 96.668 + omega= 1471.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99847504 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:17:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072909293E+03 -0.14652E-03 0.75637E-02 + 20 -0.2072913659E+03 -0.15309E-04 0.35178E-04 + 30 -0.2072914441E+03 -0.44350E-05 0.11376E-04 + 40 -0.2072914887E+03 -0.50082E-05 0.95439E-05 + - 10 steepest descent iterations performed + 50 -0.2072915100E+03 -0.12726E-05 0.12408E-05 + 60 -0.2072915209E+03 -0.99951E-06 0.24361E-05 + 70 -0.2072915288E+03 -0.59771E-06 0.19913E-05 + 80 -0.2072915319E+03 -0.79826E-07 0.62193E-06 + 90 -0.2072915322E+03 -0.14116E-07 0.22197E-07 + 100 -0.2072915322E+03 -0.17545E-08 0.38969E-08 + 110 -0.2072915322E+03 -0.76274E-09 0.51735E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:19:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072915322E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1457624884E+02 ( -0.30367E+00/electron) + hartree energy : 0.1248112031E+03 ( 0.26002E+01/electron) + exc-corr energy : -0.5114865432E+02 ( -0.10656E+01/electron) + ion-ion energy : -0.8286472819E+02 ( -0.39459E+01/ion) + + kinetic (planewave) : 0.1453203704E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3418155747E+03 ( -0.71212E+01/electron) + V_nl (planewave) : -0.1594148454E+01 ( -0.33211E-01/electron) + V_Coul (planewave) : 0.2496224062E+03 ( 0.52005E+01/electron) + V_xc. (planewave) : -0.6610930222E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1100304237E+01 + + orbital energies: + 0.2210646E+00 ( 6.016eV) + 0.1985965E+00 ( 5.404eV) + 0.1850022E+00 ( 5.034eV) + 0.1621575E+00 ( 4.413eV) + 0.1555878E+00 ( 4.234eV) + 0.1541627E+00 ( 4.195eV) + 0.1461272E+00 ( 3.976eV) + 0.1292202E+00 ( 3.516eV) + 0.1259845E+00 ( 3.428eV) + 0.1219037E+00 ( 3.317eV) + 0.8529959E-01 ( 2.321eV) + 0.7671669E-01 ( 2.088eV) + 0.7208477E-01 ( 1.962eV) + 0.6268272E-01 ( 1.706eV) + 0.4706881E-01 ( 1.281eV) + 0.4368969E-01 ( 1.189eV) + 0.3307934E-01 ( 0.900eV) + 0.2818987E-01 ( 0.767eV) + 0.2085246E-01 ( 0.567eV) + 0.1247404E-01 ( 0.339eV) + -0.2522725E-01 ( -0.686eV) + -0.3031242E-01 ( -0.825eV) + -0.5367894E-01 ( -1.461eV) + -0.6900432E-01 ( -1.878eV) + -0.7042697E-01 ( -1.916eV) + -0.7319636E-01 ( -1.992eV) + -0.8672243E-01 ( -2.360eV) + -0.1064391E+00 ( -2.896eV) + -0.1259253E+00 ( -3.427eV) + -0.1391278E+00 ( -3.786eV) + -0.1777955E+00 ( -4.838eV) + -0.1792989E+00 ( -4.879eV) + -0.1850863E+00 ( -5.036eV) + -0.1909997E+00 ( -5.197eV) + -0.3157710E+00 ( -8.593eV) + -0.3163321E+00 ( -8.608eV) + -0.4496755E+00 ( -12.236eV) + -0.4498860E+00 ( -12.242eV) + -0.4654362E+00 ( -12.665eV) + -0.4778226E+00 ( -13.002eV) + -0.5833415E+00 ( -15.874eV) + -0.5914129E+00 ( -16.093eV) + -0.5948999E+00 ( -16.188eV) + -0.5972873E+00 ( -16.253eV) + -0.6950025E+00 ( -18.912eV) + -0.6976413E+00 ( -18.984eV) + -0.8108005E+00 ( -22.063eV) + -0.8115184E+00 ( -22.083eV) + + Total PSPW energy : -0.2072915322E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596736E+01 + main loop : 0.985452E+02 + epilogue : 0.611858E-01 + total : 0.104574E+03 + cputime/step: 0.403874E+00 ( 244 evalulations, 103 linesearches) + + +Time spent doing total step + FFTs : 0.799514E+00 0.327670E-02 + dot products : 0.247149E+02 0.101291E+00 + geodesic : 0.150188E+02 0.615526E-01 + ffm_dgemm : 0.418937E+01 0.171695E-01 + fmf_dgemm : 0.114751E+02 0.470289E-01 + m_diagonalize : 0.121006E+00 0.495925E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172125E+01 0.705432E-02 + local pseudopotentials : 0.112200E-02 0.459835E-05 + non-local pseudopotentials : 0.288266E+02 0.118142E+00 + hartree potentials : 0.524268E-01 0.214864E-03 + ion-ion interaction : 0.315381E+01 0.129255E-01 + structure factors : 0.596245E+00 0.244363E-02 + phase factors : 0.772476E-04 0.316589E-06 + masking and packing : 0.226953E+01 0.930134E-02 + queue fft : 0.350060E+02 0.143467E+00 + queue fft (serial) : 0.248147E+02 0.101700E+00 + queue fft (message passing): 0.875280E+01 0.358721E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:19:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:19:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981736286480 48.00000000000000 1.8263713520383362E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.477 4.414 16.034 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.696 + alpha= 74.669 beta= 86.722 gamma= 96.670 + omega= 1477.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99350427 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:19:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073029353E+03 -0.50478E-04 0.24431E-02 + 20 -0.2073030882E+03 -0.52416E-05 0.15693E-04 + 30 -0.2073031096E+03 -0.73930E-06 0.33105E-05 + 40 -0.2073031136E+03 -0.31376E-06 0.44536E-06 + 50 -0.2073031167E+03 -0.23979E-06 0.66059E-06 + 60 -0.2073031179E+03 -0.57845E-07 0.29549E-06 + 70 -0.2073031181E+03 -0.96176E-08 0.45815E-07 + 80 -0.2073031182E+03 -0.24474E-08 0.23105E-08 + 90 -0.2073031182E+03 -0.11961E-08 0.11211E-08 + 100 -0.2073031182E+03 -0.92493E-09 0.37530E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073031182E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1472664225E+02 ( -0.30681E+00/electron) + hartree energy : 0.1254685697E+03 ( 0.26139E+01/electron) + exc-corr energy : -0.5113371191E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8206506670E+02 ( -0.39079E+01/ion) + + kinetic (planewave) : 0.1453059995E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3432691733E+03 ( -0.71514E+01/electron) + V_nl (planewave) : -0.1609735525E+01 ( -0.33536E-01/electron) + V_Coul (planewave) : 0.2509371394E+03 ( 0.52279E+01/electron) + V_xc. (planewave) : -0.6609087237E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101349169E+01 + + orbital energies: + 0.2187224E+00 ( 5.952eV) + 0.1959480E+00 ( 5.332eV) + 0.1824794E+00 ( 4.966eV) + 0.1599225E+00 ( 4.352eV) + 0.1526734E+00 ( 4.154eV) + 0.1513941E+00 ( 4.120eV) + 0.1440776E+00 ( 3.921eV) + 0.1267352E+00 ( 3.449eV) + 0.1248116E+00 ( 3.396eV) + 0.1203456E+00 ( 3.275eV) + 0.8362105E-01 ( 2.275eV) + 0.7575258E-01 ( 2.061eV) + 0.7027317E-01 ( 1.912eV) + 0.5971662E-01 ( 1.625eV) + 0.4542492E-01 ( 1.236eV) + 0.4156494E-01 ( 1.131eV) + 0.3132489E-01 ( 0.852eV) + 0.2523227E-01 ( 0.687eV) + 0.1942416E-01 ( 0.529eV) + 0.1156606E-01 ( 0.315eV) + -0.2525201E-01 ( -0.687eV) + -0.3031113E-01 ( -0.825eV) + -0.5478788E-01 ( -1.491eV) + -0.6953202E-01 ( -1.892eV) + -0.7113971E-01 ( -1.936eV) + -0.7435515E-01 ( -2.023eV) + -0.8735123E-01 ( -2.377eV) + -0.1070139E+00 ( -2.912eV) + -0.1272919E+00 ( -3.464eV) + -0.1398160E+00 ( -3.805eV) + -0.1789837E+00 ( -4.870eV) + -0.1808951E+00 ( -4.922eV) + -0.1869163E+00 ( -5.086eV) + -0.1930852E+00 ( -5.254eV) + -0.3176262E+00 ( -8.643eV) + -0.3181487E+00 ( -8.657eV) + -0.4523456E+00 ( -12.309eV) + -0.4525580E+00 ( -12.315eV) + -0.4677680E+00 ( -12.729eV) + -0.4799943E+00 ( -13.061eV) + -0.5846435E+00 ( -15.909eV) + -0.5928274E+00 ( -16.132eV) + -0.5955998E+00 ( -16.207eV) + -0.5974912E+00 ( -16.259eV) + -0.6952411E+00 ( -18.919eV) + -0.6977749E+00 ( -18.988eV) + -0.8124218E+00 ( -22.107eV) + -0.8131600E+00 ( -22.127eV) + + Total PSPW energy : -0.2073031182E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596579E+01 + main loop : 0.880807E+02 + epilogue : 0.617809E-01 + total : 0.941083E+02 + cputime/step: 0.409678E+00 ( 215 evalulations, 92 linesearches) + + +Time spent doing total step + FFTs : 0.711881E+00 0.331108E-02 + dot products : 0.221267E+02 0.102915E+00 + geodesic : 0.144344E+02 0.671369E-01 + ffm_dgemm : 0.324993E+01 0.151159E-01 + fmf_dgemm : 0.107387E+02 0.499475E-01 + m_diagonalize : 0.108561E+00 0.504935E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.151739E+01 0.705761E-02 + local pseudopotentials : 0.115085E-02 0.535277E-05 + non-local pseudopotentials : 0.262495E+02 0.122091E+00 + hartree potentials : 0.492339E-01 0.228995E-03 + ion-ion interaction : 0.286822E+01 0.133406E-01 + structure factors : 0.544261E+00 0.253145E-02 + phase factors : 0.748634E-04 0.348202E-06 + masking and packing : 0.188978E+01 0.878969E-02 + queue fft : 0.301634E+02 0.140295E+00 + queue fft (serial) : 0.215096E+02 0.100045E+00 + queue fft (message passing): 0.738444E+01 0.343463E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983946183998 47.99999999999999 1.6053816002425947E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.148 0.000 > + a3=< 1.462 4.265 16.086 > + reciprocal: b1=< 1.102 0.000 -0.100 > + b2=< 0.046 0.389 -0.107 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.148 c= 16.706 + alpha= 75.208 beta= 86.717 gamma= 96.671 + omega= 1481.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3395 waves 3395 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3395 waves 3395 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99029737 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073006817E+03 -0.21951E-04 0.10157E-02 + 20 -0.2073007455E+03 -0.19668E-05 0.52812E-05 + 30 -0.2073007542E+03 -0.39961E-06 0.10467E-05 + 40 -0.2073007570E+03 -0.27133E-06 0.42798E-06 + 50 -0.2073007593E+03 -0.13191E-06 0.46254E-06 + 60 -0.2073007598E+03 -0.22557E-07 0.86701E-07 + 70 -0.2073007599E+03 -0.37550E-08 0.13479E-07 + 80 -0.2073007599E+03 -0.90394E-09 0.36342E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073007599E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1482977882E+02 ( -0.30895E+00/electron) + hartree energy : 0.1258951813E+03 ( 0.26228E+01/electron) + exc-corr energy : -0.5112172808E+02 ( -0.10650E+01/electron) + ion-ion energy : -0.8152994433E+02 ( -0.38824E+01/ion) + + kinetic (planewave) : 0.1452654730E+03 ( 0.30264E+01/electron) + V_local (planewave) : -0.3442104028E+03 ( -0.71711E+01/electron) + V_nl (planewave) : -0.1599339076E+01 ( -0.33320E-01/electron) + V_Coul (planewave) : 0.2517903626E+03 ( 0.52456E+01/electron) + V_xc. (planewave) : -0.6607587260E+02 ( -0.13766E+01/electron) + Virial Coefficient : -0.1102087430E+01 + + orbital energies: + 0.2174641E+00 ( 5.918eV) + 0.1941563E+00 ( 5.283eV) + 0.1809107E+00 ( 4.923eV) + 0.1585797E+00 ( 4.315eV) + 0.1512871E+00 ( 4.117eV) + 0.1501797E+00 ( 4.087eV) + 0.1432243E+00 ( 3.897eV) + 0.1252631E+00 ( 3.409eV) + 0.1236969E+00 ( 3.366eV) + 0.1190393E+00 ( 3.239eV) + 0.8262175E-01 ( 2.248eV) + 0.7491185E-01 ( 2.038eV) + 0.6896951E-01 ( 1.877eV) + 0.5779746E-01 ( 1.573eV) + 0.4437217E-01 ( 1.207eV) + 0.3970822E-01 ( 1.081eV) + 0.2992686E-01 ( 0.814eV) + 0.2347492E-01 ( 0.639eV) + 0.1846992E-01 ( 0.503eV) + 0.1095166E-01 ( 0.298eV) + -0.2584126E-01 ( -0.703eV) + -0.3066155E-01 ( -0.834eV) + -0.5549681E-01 ( -1.510eV) + -0.6998433E-01 ( -1.904eV) + -0.7118611E-01 ( -1.937eV) + -0.7524471E-01 ( -2.048eV) + -0.8795375E-01 ( -2.393eV) + -0.1075753E+00 ( -2.927eV) + -0.1281974E+00 ( -3.488eV) + -0.1402761E+00 ( -3.817eV) + -0.1798337E+00 ( -4.894eV) + -0.1820975E+00 ( -4.955eV) + -0.1880853E+00 ( -5.118eV) + -0.1943016E+00 ( -5.287eV) + -0.3189350E+00 ( -8.679eV) + -0.3195134E+00 ( -8.694eV) + -0.4541773E+00 ( -12.359eV) + -0.4544233E+00 ( -12.366eV) + -0.4693115E+00 ( -12.771eV) + -0.4814406E+00 ( -13.101eV) + -0.5855577E+00 ( -15.934eV) + -0.5936935E+00 ( -16.155eV) + -0.5963758E+00 ( -16.228eV) + -0.5980743E+00 ( -16.275eV) + -0.6956566E+00 ( -18.930eV) + -0.6981125E+00 ( -18.997eV) + -0.8135676E+00 ( -22.138eV) + -0.8143204E+00 ( -22.159eV) + + Total PSPW energy : -0.2073007599E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599466E+01 + main loop : 0.707421E+02 + epilogue : 0.625601E-01 + total : 0.767993E+02 + cputime/step: 0.408914E+00 ( 173 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.567873E+00 0.328250E-02 + dot products : 0.178099E+02 0.102947E+00 + geodesic : 0.113747E+02 0.657495E-01 + ffm_dgemm : 0.292579E+01 0.169121E-01 + fmf_dgemm : 0.843484E+01 0.487563E-01 + m_diagonalize : 0.889573E-01 0.514204E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122008E+01 0.705247E-02 + local pseudopotentials : 0.118399E-02 0.684385E-05 + non-local pseudopotentials : 0.204548E+02 0.118236E+00 + hartree potentials : 0.389433E-01 0.225106E-03 + ion-ion interaction : 0.229423E+01 0.132614E-01 + structure factors : 0.431045E+00 0.249159E-02 + phase factors : 0.951290E-04 0.549879E-06 + masking and packing : 0.169294E+01 0.978576E-02 + queue fft : 0.252932E+02 0.146204E+00 + queue fft (serial) : 0.177546E+02 0.102628E+00 + queue fft (message passing): 0.646096E+01 0.373466E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:12 2011 <<< +warning: line search wanted E= -207.317975 found E= -207.291532 Giving up search, set alpha= 0.01 + + -------- + Step 41 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82747250 9.22880747 4.66857622 + 2 Si 14.0000 5.34907216 10.63558322 11.37850116 + 3 Si 14.0000 1.83128643 14.61293199 4.67098329 + 4 Si 14.0000 5.34525823 5.25145869 11.37609410 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32563341 17.50492174 16.04611456 + 7 Mg 12.0000 2.85091126 2.35946894 0.00096282 + 8 O 8.0000 1.30875733 13.86106345 1.88713630 + 9 O 8.0000 5.86778733 6.00332723 14.15994109 + 10 O 8.0000 4.14092055 10.80935510 1.80690091 + 11 O 8.0000 3.03562411 9.05503558 14.24017647 + 12 O 8.0000 1.30248401 8.47920128 1.88713630 + 13 O 8.0000 5.87406065 11.38518940 14.15994109 + 14 O 8.0000 0.62642587 16.51283714 5.58598764 + 15 O 8.0000 6.55011879 3.35155354 10.46108975 + 16 O 8.0000 3.48155957 15.89731767 5.60684884 + 17 O 8.0000 3.69498510 3.96707301 10.44022855 + 18 O 8.0000 1.89864014 12.18470568 5.59080176 + 19 O 8.0000 5.27790452 7.67968500 10.45627562 + 20 H 1.0000 4.39959400 11.21621657 3.25755671 + 21 H 1.0000 2.77695066 8.64817411 12.78952068 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.474 4.377 16.047 > + a= 5.742 b= 16.154 c= 16.698 + alpha= 74.804 beta= 86.721 gamma= 96.670 + omega= 1478.4 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982785786723 48.00000000000000 1.7214213276872670E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.474 4.377 16.047 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.154 c= 16.698 + alpha= 74.804 beta= 86.721 gamma= 96.670 + omega= 1478.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3393 waves 3393 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3393 waves 3393 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99269442 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073064972E+03 -0.11605E-04 0.56012E-03 + 20 -0.2073065296E+03 -0.92714E-06 0.21495E-05 + 30 -0.2073065339E+03 -0.21558E-06 0.40634E-06 + 40 -0.2073065356E+03 -0.17156E-06 0.27440E-06 + 50 -0.2073065369E+03 -0.68350E-07 0.25897E-06 + 60 -0.2073065372E+03 -0.86343E-08 0.29913E-07 + 70 -0.2073065372E+03 -0.16647E-08 0.47483E-08 + 80 -0.2073065372E+03 -0.85791E-09 0.88880E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:23:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073065372E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1475244477E+02 ( -0.30734E+00/electron) + hartree energy : 0.1255793536E+03 ( 0.26162E+01/electron) + exc-corr energy : -0.5113160315E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8193143673E+02 ( -0.39015E+01/ion) + + kinetic (planewave) : 0.1453076090E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3435160082E+03 ( -0.71566E+01/electron) + V_nl (planewave) : -0.1614451839E+01 ( -0.33634E-01/electron) + V_Coul (planewave) : 0.2511587073E+03 ( 0.52325E+01/electron) + V_xc. (planewave) : -0.6608830107E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101525618E+01 + + orbital energies: + 0.2183840E+00 ( 5.943eV) + 0.1953076E+00 ( 5.315eV) + 0.1819913E+00 ( 4.952eV) + 0.1594648E+00 ( 4.339eV) + 0.1522695E+00 ( 4.143eV) + 0.1510862E+00 ( 4.111eV) + 0.1437481E+00 ( 3.912eV) + 0.1262820E+00 ( 3.436eV) + 0.1245339E+00 ( 3.389eV) + 0.1200385E+00 ( 3.266eV) + 0.8338741E-01 ( 2.269eV) + 0.7555028E-01 ( 2.056eV) + 0.6993306E-01 ( 1.903eV) + 0.5903964E-01 ( 1.607eV) + 0.4508769E-01 ( 1.227eV) + 0.4111067E-01 ( 1.119eV) + 0.3085004E-01 ( 0.839eV) + 0.2474161E-01 ( 0.673eV) + 0.1915660E-01 ( 0.521eV) + 0.1135838E-01 ( 0.309eV) + -0.2526559E-01 ( -0.688eV) + -0.3030908E-01 ( -0.825eV) + -0.5500881E-01 ( -1.497eV) + -0.6956720E-01 ( -1.893eV) + -0.7111911E-01 ( -1.935eV) + -0.7461096E-01 ( -2.030eV) + -0.8748372E-01 ( -2.381eV) + -0.1071556E+00 ( -2.916eV) + -0.1276003E+00 ( -3.472eV) + -0.1399319E+00 ( -3.808eV) + -0.1791156E+00 ( -4.874eV) + -0.1812612E+00 ( -4.932eV) + -0.1872056E+00 ( -5.094eV) + -0.1933665E+00 ( -5.262eV) + -0.3177331E+00 ( -8.646eV) + -0.3182784E+00 ( -8.661eV) + -0.4526508E+00 ( -12.317eV) + -0.4528674E+00 ( -12.323eV) + -0.4682498E+00 ( -12.742eV) + -0.4804472E+00 ( -13.074eV) + -0.5848487E+00 ( -15.915eV) + -0.5930387E+00 ( -16.138eV) + -0.5957822E+00 ( -16.212eV) + -0.5976122E+00 ( -16.262eV) + -0.6953363E+00 ( -18.921eV) + -0.6978438E+00 ( -18.989eV) + -0.8125553E+00 ( -22.111eV) + -0.8132986E+00 ( -22.131eV) + + Total PSPW energy : -0.2073065372E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52606 -0.01598 0.01290 ) + ( 0.04678 -0.01280 -0.07981 ) + ( 0.02685 -0.08807 0.03654 ) + =================================================== + |S| = 0.54378E+00 + pressure = -.167E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52793 + dE/db = -0.01280 + dE/dc = 0.01533 + dE/dalpha = 1.42870 + dE/dbeta = -0.16019 + dE/dgamma = 0.12747 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602491E+01 + main loop : 0.784362E+02 + epilogue : 0.596030E-01 + total : 0.845207E+02 + cputime/step: 0.464120E+00 ( 169 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.628251E+00 0.371746E-02 + dot products : 0.180801E+02 0.106983E+00 + geodesic : 0.103550E+02 0.612721E-01 + ffm_dgemm : 0.311765E+01 0.184476E-01 + fmf_dgemm : 0.786714E+01 0.465511E-01 + m_diagonalize : 0.861115E-01 0.509536E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119279E+01 0.705791E-02 + local pseudopotentials : 0.802994E-02 0.475144E-04 + non-local pseudopotentials : 0.208460E+02 0.123349E+00 + hartree potentials : 0.338297E-01 0.200176E-03 + ion-ion interaction : 0.319534E+01 0.189073E-01 + structure factors : 0.455872E+00 0.269747E-02 + phase factors : 0.770092E-04 0.455676E-06 + masking and packing : 0.193917E+01 0.114744E-01 + queue fft : 0.266045E+02 0.157423E+00 + queue fft (serial) : 0.180940E+02 0.107065E+00 + queue fft (message passing): 0.745475E+01 0.441110E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:23:37 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 41 -207.30653721 -2.4D-03 1.42870 0.18503 0.00049 0.00241 11721.3 + ok + + Restricting large step in mode 1 eval= 4.5D-02 step=-3.7D-01 new=-3.0D-01 + Restricting large step in mode 66 eval= 4.0D+00 step=-3.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:23:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99748880973763 48.00000000000000 2.5111902623748961E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.186 0.000 > + a3=< 1.548 5.063 15.791 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.388 -0.129 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.186 c= 16.655 + alpha= 72.304 beta= 86.733 gamma= 96.667 + omega= 1457.8 + + density cutoff= 21.000 fft= 14x 32x 36( 3313 waves 3313 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3313 waves 3313 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00902168 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072323548E+03 -0.46197E-03 0.22587E-01 + 20 -0.2072338361E+03 -0.54186E-04 0.16531E-03 + 30 -0.2072340603E+03 -0.88466E-05 0.31962E-04 + 40 -0.2072341217E+03 -0.58110E-05 0.84634E-05 + 50 -0.2072341758E+03 -0.40516E-05 0.13774E-04 + 60 -0.2072341989E+03 -0.12443E-05 0.57037E-05 + 70 -0.2072342047E+03 -0.22945E-06 0.74062E-06 + 80 -0.2072342058E+03 -0.60354E-07 0.55060E-07 + 90 -0.2072342061E+03 -0.25889E-07 0.30334E-07 + 100 -0.2072342063E+03 -0.69102E-08 0.13495E-07 + 110 -0.2072342063E+03 -0.11876E-08 0.21100E-08 + 120 -0.2072342063E+03 -0.89715E-09 0.34876E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072342063E+03 ( -0.98683E+01/ion) + total orbital energy: -0.1424922133E+02 ( -0.29686E+00/electron) + hartree energy : 0.1235257972E+03 ( 0.25735E+01/electron) + exc-corr energy : -0.5117484543E+02 ( -0.10661E+01/electron) + ion-ion energy : -0.8442540277E+02 ( -0.40203E+01/ion) + + kinetic (planewave) : 0.1452889032E+03 ( 0.30269E+01/electron) + V_local (planewave) : -0.3389491622E+03 ( -0.70614E+01/electron) + V_nl (planewave) : -0.1499496412E+01 ( -0.31240E-01/electron) + V_Coul (planewave) : 0.2470515945E+03 ( 0.51469E+01/electron) + V_xc. (planewave) : -0.6614106048E+02 ( -0.13779E+01/electron) + Virial Coefficient : -0.1098075084E+01 + + orbital energies: + 0.2257506E+00 ( 6.143eV) + 0.2037027E+00 ( 5.543eV) + 0.1902333E+00 ( 5.177eV) + 0.1672989E+00 ( 4.552eV) + 0.1595810E+00 ( 4.342eV) + 0.1585220E+00 ( 4.314eV) + 0.1527698E+00 ( 4.157eV) + 0.1359531E+00 ( 3.700eV) + 0.1306685E+00 ( 3.556eV) + 0.1265583E+00 ( 3.444eV) + 0.8917996E-01 ( 2.427eV) + 0.7846071E-01 ( 2.135eV) + 0.7560403E-01 ( 2.057eV) + 0.6879721E-01 ( 1.872eV) + 0.5107812E-01 ( 1.390eV) + 0.4803047E-01 ( 1.307eV) + 0.3700566E-01 ( 1.007eV) + 0.3299330E-01 ( 0.898eV) + 0.2494840E-01 ( 0.679eV) + 0.1533992E-01 ( 0.417eV) + -0.2475562E-01 ( -0.674eV) + -0.2998386E-01 ( -0.816eV) + -0.5036078E-01 ( -1.370eV) + -0.6648653E-01 ( -1.809eV) + -0.6803827E-01 ( -1.851eV) + -0.7346004E-01 ( -1.999eV) + -0.8392919E-01 ( -2.284eV) + -0.1044464E+00 ( -2.842eV) + -0.1238163E+00 ( -3.369eV) + -0.1383223E+00 ( -3.764eV) + -0.1744655E+00 ( -4.747eV) + -0.1766536E+00 ( -4.807eV) + -0.1814681E+00 ( -4.938eV) + -0.1852876E+00 ( -5.042eV) + -0.3121978E+00 ( -8.495eV) + -0.3125817E+00 ( -8.506eV) + -0.4438678E+00 ( -12.078eV) + -0.4441088E+00 ( -12.085eV) + -0.4598835E+00 ( -12.514eV) + -0.4725699E+00 ( -12.859eV) + -0.5804203E+00 ( -15.794eV) + -0.5882818E+00 ( -16.008eV) + -0.5947871E+00 ( -16.185eV) + -0.5981903E+00 ( -16.278eV) + -0.6953801E+00 ( -18.922eV) + -0.6982626E+00 ( -19.001eV) + -0.8071847E+00 ( -21.965eV) + -0.8078961E+00 ( -21.984eV) + + Total PSPW energy : -0.2072342063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.537606E+01 + main loop : 0.100216E+03 + epilogue : 0.606349E-01 + total : 0.105652E+03 + cputime/step: 0.391468E+00 ( 256 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.762340E+00 0.297789E-02 + dot products : 0.261719E+02 0.102234E+00 + geodesic : 0.185413E+02 0.724269E-01 + ffm_dgemm : 0.397423E+01 0.155243E-01 + fmf_dgemm : 0.123592E+02 0.482780E-01 + m_diagonalize : 0.130905E+00 0.511347E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.160747E+01 0.627917E-02 + local pseudopotentials : 0.107288E-02 0.419095E-05 + non-local pseudopotentials : 0.296574E+02 0.115849E+00 + hartree potentials : 0.559571E-01 0.218582E-03 + ion-ion interaction : 0.344382E+01 0.134524E-01 + structure factors : 0.632118E+00 0.246921E-02 + phase factors : 0.660419E-04 0.257976E-06 + masking and packing : 0.214485E+01 0.837833E-02 + queue fft : 0.324752E+02 0.126856E+00 + queue fft (serial) : 0.231097E+02 0.902723E-01 + queue fft (message passing): 0.797905E+01 0.311682E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:22 2011 <<< + Line search: + step= 0.14 grad=-4.4D-01 hess= 6.5D+00 energy= -207.234206 mode=bracket + new step= 0.03 predicted energy= -207.313982 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99966667435875 47.99999999999999 3.3332564125032604E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.162 0.000 > + a3=< 1.491 4.539 15.990 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.115 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.162 c= 16.688 + alpha= 74.219 beta= 86.724 gamma= 96.669 + omega= 1473.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99635551 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072906922E+03 -0.28689E-03 0.14630E-01 + 20 -0.2072916057E+03 -0.35050E-04 0.10184E-03 + 30 -0.2072917599E+03 -0.65920E-05 0.24685E-04 + 40 -0.2072918139E+03 -0.56599E-05 0.92815E-05 + 50 -0.2072918611E+03 -0.29363E-05 0.12370E-04 + 60 -0.2072918748E+03 -0.61058E-06 0.29264E-05 + 70 -0.2072918774E+03 -0.92557E-07 0.29110E-06 + 80 -0.2072918778E+03 -0.15532E-07 0.18255E-07 + 90 -0.2072918779E+03 -0.50155E-08 0.80398E-08 + 100 -0.2072918779E+03 -0.19496E-08 0.47802E-08 + 110 -0.2072918779E+03 -0.96435E-09 0.72535E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072918779E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1464299855E+02 ( -0.30506E+00/electron) + hartree energy : 0.1250895963E+03 ( 0.26060E+01/electron) + exc-corr energy : -0.5114168517E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8251824729E+02 ( -0.39294E+01/ion) + + kinetic (planewave) : 0.1453016259E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3424325984E+03 ( -0.71340E+01/electron) + V_nl (planewave) : -0.1590569191E+01 ( -0.33137E-01/electron) + V_Coul (planewave) : 0.2501791925E+03 ( 0.52121E+01/electron) + V_xc. (planewave) : -0.6610064937E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100776564E+01 + + orbital energies: + 0.2202012E+00 ( 5.992eV) + 0.1974490E+00 ( 5.373eV) + 0.1839819E+00 ( 5.006eV) + 0.1612486E+00 ( 4.388eV) + 0.1544465E+00 ( 4.203eV) + 0.1529802E+00 ( 4.163eV) + 0.1451194E+00 ( 3.949eV) + 0.1280393E+00 ( 3.484eV) + 0.1256972E+00 ( 3.420eV) + 0.1212984E+00 ( 3.301eV) + 0.8447745E-01 ( 2.299eV) + 0.7634109E-01 ( 2.077eV) + 0.7127339E-01 ( 1.939eV) + 0.6142421E-01 ( 1.671eV) + 0.4634339E-01 ( 1.261eV) + 0.4280985E-01 ( 1.165eV) + 0.3231327E-01 ( 0.879eV) + 0.2693521E-01 ( 0.733eV) + 0.2013601E-01 ( 0.548eV) + 0.1206868E-01 ( 0.328eV) + -0.2529936E-01 ( -0.688eV) + -0.3020746E-01 ( -0.822eV) + -0.5433185E-01 ( -1.478eV) + -0.6924787E-01 ( -1.884eV) + -0.7085907E-01 ( -1.928eV) + -0.7359477E-01 ( -2.003eV) + -0.8699696E-01 ( -2.367eV) + -0.1066953E+00 ( -2.903eV) + -0.1265393E+00 ( -3.443eV) + -0.1393398E+00 ( -3.792eV) + -0.1782888E+00 ( -4.852eV) + -0.1799600E+00 ( -4.897eV) + -0.1860135E+00 ( -5.062eV) + -0.1920421E+00 ( -5.226eV) + -0.3166240E+00 ( -8.616eV) + -0.3171482E+00 ( -8.630eV) + -0.4508719E+00 ( -12.269eV) + -0.4510897E+00 ( -12.275eV) + -0.4665505E+00 ( -12.696eV) + -0.4788593E+00 ( -13.031eV) + -0.5839339E+00 ( -15.890eV) + -0.5921002E+00 ( -16.112eV) + -0.5953005E+00 ( -16.199eV) + -0.5974229E+00 ( -16.257eV) + -0.6951823E+00 ( -18.917eV) + -0.6977672E+00 ( -18.987eV) + -0.8115439E+00 ( -22.083eV) + -0.8122728E+00 ( -22.103eV) + + Total PSPW energy : -0.2072918779E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.605064E+01 + main loop : 0.101630E+03 + epilogue : 0.601521E-01 + total : 0.107740E+03 + cputime/step: 0.418229E+00 ( 243 evalulations, 106 linesearches) + + +Time spent doing total step + FFTs : 0.805658E+00 0.331547E-02 + dot products : 0.258174E+02 0.106244E+00 + geodesic : 0.178313E+02 0.733799E-01 + ffm_dgemm : 0.366836E+01 0.150961E-01 + fmf_dgemm : 0.124256E+02 0.511342E-01 + m_diagonalize : 0.123899E+00 0.509870E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.171428E+01 0.705466E-02 + local pseudopotentials : 0.115514E-02 0.475365E-05 + non-local pseudopotentials : 0.302804E+02 0.124611E+00 + hartree potentials : 0.563169E-01 0.231757E-03 + ion-ion interaction : 0.315460E+01 0.129819E-01 + structure factors : 0.597579E+00 0.245917E-02 + phase factors : 0.760555E-04 0.312986E-06 + masking and packing : 0.211039E+01 0.868475E-02 + queue fft : 0.340187E+02 0.139995E+00 + queue fft (serial) : 0.242206E+02 0.996731E-01 + queue fft (message passing): 0.830473E+01 0.341758E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992824693312 48.00000000000001 7.1753066876567573E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.478 4.418 16.033 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.696 + alpha= 74.658 beta= 86.722 gamma= 96.670 + omega= 1477.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3388 waves 3388 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99360021 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073008413E+03 -0.15405E-04 0.74310E-03 + 20 -0.2073008874E+03 -0.15429E-05 0.44508E-05 + 30 -0.2073008938E+03 -0.22625E-06 0.91256E-06 + 40 -0.2073008950E+03 -0.95905E-07 0.12655E-06 + 50 -0.2073008959E+03 -0.58597E-07 0.16563E-06 + 60 -0.2073008962E+03 -0.13380E-07 0.63911E-07 + 70 -0.2073008962E+03 -0.32754E-08 0.12961E-07 + 80 -0.2073008962E+03 -0.16055E-08 0.15195E-08 + 90 -0.2073008963E+03 -0.93567E-09 0.42302E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:28:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073008963E+03 ( -0.98715E+01/ion) + total orbital energy: -0.1472279531E+02 ( -0.30672E+00/electron) + hartree energy : 0.1254569411E+03 ( 0.26137E+01/electron) + exc-corr energy : -0.5113379061E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8207832194E+02 ( -0.39085E+01/ion) + + kinetic (planewave) : 0.1453028537E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3432410910E+03 ( -0.71509E+01/electron) + V_nl (planewave) : -0.1607487481E+01 ( -0.33489E-01/electron) + V_Coul (planewave) : 0.2509138821E+03 ( 0.52274E+01/electron) + V_xc. (planewave) : -0.6609095265E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101324887E+01 + + orbital energies: + 0.2188148E+00 ( 5.954eV) + 0.1960002E+00 ( 5.333eV) + 0.1825373E+00 ( 4.967eV) + 0.1600703E+00 ( 4.356eV) + 0.1528188E+00 ( 4.158eV) + 0.1515577E+00 ( 4.124eV) + 0.1440722E+00 ( 3.920eV) + 0.1267479E+00 ( 3.449eV) + 0.1247524E+00 ( 3.395eV) + 0.1202906E+00 ( 3.273eV) + 0.8364973E-01 ( 2.276eV) + 0.7581908E-01 ( 2.063eV) + 0.7030783E-01 ( 1.913eV) + 0.5981013E-01 ( 1.628eV) + 0.4544911E-01 ( 1.237eV) + 0.4169865E-01 ( 1.135eV) + 0.3138607E-01 ( 0.854eV) + 0.2528108E-01 ( 0.688eV) + 0.1942459E-01 ( 0.529eV) + 0.1154138E-01 ( 0.314eV) + -0.2517171E-01 ( -0.685eV) + -0.3024579E-01 ( -0.823eV) + -0.5478957E-01 ( -1.491eV) + -0.6945097E-01 ( -1.890eV) + -0.7105550E-01 ( -1.934eV) + -0.7432440E-01 ( -2.022eV) + -0.8732107E-01 ( -2.376eV) + -0.1069489E+00 ( -2.910eV) + -0.1272065E+00 ( -3.461eV) + -0.1397792E+00 ( -3.804eV) + -0.1789236E+00 ( -4.869eV) + -0.1808538E+00 ( -4.921eV) + -0.1868954E+00 ( -5.086eV) + -0.1930494E+00 ( -5.253eV) + -0.3176608E+00 ( -8.644eV) + -0.3181864E+00 ( -8.658eV) + -0.4523519E+00 ( -12.309eV) + -0.4525638E+00 ( -12.315eV) + -0.4677392E+00 ( -12.728eV) + -0.4799651E+00 ( -13.061eV) + -0.5845629E+00 ( -15.907eV) + -0.5927692E+00 ( -16.130eV) + -0.5956061E+00 ( -16.207eV) + -0.5974863E+00 ( -16.259eV) + -0.6951857E+00 ( -18.917eV) + -0.6977214E+00 ( -18.986eV) + -0.8124377E+00 ( -22.108eV) + -0.8131750E+00 ( -22.128eV) + + Total PSPW energy : -0.2073008963E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597210E+01 + main loop : 0.828576E+02 + epilogue : 0.615411E-01 + total : 0.888913E+02 + cputime/step: 0.414288E+00 ( 200 evalulations, 87 linesearches) + + +Time spent doing total step + FFTs : 0.660846E+00 0.330423E-02 + dot products : 0.207745E+02 0.103872E+00 + geodesic : 0.134342E+02 0.671712E-01 + ffm_dgemm : 0.316845E+01 0.158422E-01 + fmf_dgemm : 0.102645E+02 0.513225E-01 + m_diagonalize : 0.103711E+00 0.518554E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141116E+01 0.705582E-02 + local pseudopotentials : 0.109220E-02 0.546098E-05 + non-local pseudopotentials : 0.248623E+02 0.124311E+00 + hartree potentials : 0.458086E-01 0.229043E-03 + ion-ion interaction : 0.258104E+01 0.129052E-01 + structure factors : 0.495094E+00 0.247547E-02 + phase factors : 0.860691E-04 0.430346E-06 + masking and packing : 0.183273E+01 0.916367E-02 + queue fft : 0.286149E+02 0.143074E+00 + queue fft (serial) : 0.201748E+02 0.100874E+00 + queue fft (message passing): 0.719377E+01 0.359689E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:28:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:28:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992388639360 47.99999999999999 7.6113606404248912E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.152 0.000 > + a3=< 1.469 4.337 16.061 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.152 c= 16.701 + alpha= 74.950 beta= 86.720 gamma= 96.670 + omega= 1479.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3395 waves 3395 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3395 waves 3395 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99179501 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:28:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073054323E+03 -0.75122E-05 0.31851E-03 + 20 -0.2073054551E+03 -0.75381E-06 0.25838E-05 + 30 -0.2073054582E+03 -0.11592E-06 0.49044E-06 + 40 -0.2073054588E+03 -0.43063E-07 0.69130E-07 + 50 -0.2073054592E+03 -0.30319E-07 0.58563E-07 + 60 -0.2073054594E+03 -0.99678E-08 0.36177E-07 + 70 -0.2073054594E+03 -0.15067E-08 0.72518E-08 + 80 -0.2073054595E+03 -0.89999E-09 0.35306E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073054595E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1478219005E+02 ( -0.30796E+00/electron) + hartree energy : 0.1256945749E+03 ( 0.26186E+01/electron) + exc-corr energy : -0.5112788609E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8178443004E+02 ( -0.38945E+01/ion) + + kinetic (planewave) : 0.1452941850E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3437707388E+03 ( -0.71619E+01/electron) + V_nl (planewave) : -0.1611164495E+01 ( -0.33566E-01/electron) + V_Coul (planewave) : 0.2513891499E+03 ( 0.52373E+01/electron) + V_xc. (planewave) : -0.6608362165E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101739722E+01 + + orbital energies: + 0.2180650E+00 ( 5.934eV) + 0.1948219E+00 ( 5.301eV) + 0.1815881E+00 ( 4.941eV) + 0.1591434E+00 ( 4.331eV) + 0.1518832E+00 ( 4.133eV) + 0.1506950E+00 ( 4.101eV) + 0.1434747E+00 ( 3.904eV) + 0.1258141E+00 ( 3.424eV) + 0.1243530E+00 ( 3.384eV) + 0.1197121E+00 ( 3.258eV) + 0.8306484E-01 ( 2.260eV) + 0.7527216E-01 ( 2.048eV) + 0.6959619E-01 ( 1.894eV) + 0.5851396E-01 ( 1.592eV) + 0.4480333E-01 ( 1.219eV) + 0.4067878E-01 ( 1.107eV) + 0.3047723E-01 ( 0.829eV) + 0.2424623E-01 ( 0.660eV) + 0.1890402E-01 ( 0.514eV) + 0.1115890E-01 ( 0.304eV) + -0.2550501E-01 ( -0.694eV) + -0.3051048E-01 ( -0.830eV) + -0.5521072E-01 ( -1.502eV) + -0.6966881E-01 ( -1.896eV) + -0.7118925E-01 ( -1.937eV) + -0.7487496E-01 ( -2.037eV) + -0.8761365E-01 ( -2.384eV) + -0.1073695E+00 ( -2.922eV) + -0.1278167E+00 ( -3.478eV) + -0.1400574E+00 ( -3.811eV) + -0.1793523E+00 ( -4.880eV) + -0.1815568E+00 ( -4.940eV) + -0.1875590E+00 ( -5.104eV) + -0.1936561E+00 ( -5.270eV) + -0.3182701E+00 ( -8.661eV) + -0.3188115E+00 ( -8.675eV) + -0.4532073E+00 ( -12.332eV) + -0.4534405E+00 ( -12.339eV) + -0.4686933E+00 ( -12.754eV) + -0.4808716E+00 ( -13.085eV) + -0.5850892E+00 ( -15.921eV) + -0.5932642E+00 ( -16.144eV) + -0.5959822E+00 ( -16.218eV) + -0.5977681E+00 ( -16.266eV) + -0.6954575E+00 ( -18.925eV) + -0.6979471E+00 ( -18.992eV) + -0.8129354E+00 ( -22.121eV) + -0.8136826E+00 ( -22.142eV) + + Total PSPW energy : -0.2073054595E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596738E+01 + main loop : 0.667277E+02 + epilogue : 0.617259E-01 + total : 0.727568E+02 + cputime/step: 0.406876E+00 ( 164 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.542237E+00 0.330632E-02 + dot products : 0.167121E+02 0.101903E+00 + geodesic : 0.106277E+02 0.648033E-01 + ffm_dgemm : 0.252749E+01 0.154115E-01 + fmf_dgemm : 0.827755E+01 0.504729E-01 + m_diagonalize : 0.850384E-01 0.518527E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115651E+01 0.705192E-02 + local pseudopotentials : 0.112319E-02 0.684872E-05 + non-local pseudopotentials : 0.199909E+02 0.121896E+00 + hartree potentials : 0.393996E-01 0.240242E-03 + ion-ion interaction : 0.229570E+01 0.139982E-01 + structure factors : 0.421197E+00 0.256827E-02 + phase factors : 0.760555E-04 0.463753E-06 + masking and packing : 0.142280E+01 0.867559E-02 + queue fft : 0.227585E+02 0.138772E+00 + queue fft (serial) : 0.163375E+02 0.996189E-01 + queue fft (message passing): 0.541632E+01 0.330263E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:52 2011 <<< +warning: line search wanted E= -207.313982 found E= -207.291878 Giving up search, set alpha= 0.00 + + -------- + Step 42 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82811105 9.23516123 4.66652542 + 2 Si 14.0000 5.35063021 10.65039490 11.37350282 + 3 Si 14.0000 1.83192531 14.61959809 4.66893142 + 4 Si 14.0000 5.34681594 5.26595804 11.37109682 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32782433 17.52592769 16.03906584 + 7 Mg 12.0000 2.85091693 2.35962844 0.00096240 + 8 O 8.0000 1.30901655 13.86421832 1.88630732 + 9 O 8.0000 5.86972471 6.02133782 14.15372092 + 10 O 8.0000 4.14117437 10.81225743 1.80610718 + 11 O 8.0000 3.03756689 9.07329871 14.23392106 + 12 O 8.0000 1.30274322 8.48204692 1.88630732 + 13 O 8.0000 5.87599804 11.40350922 14.15372092 + 14 O 8.0000 0.62718686 16.52074129 5.58353383 + 15 O 8.0000 6.55155439 3.36481484 10.45649441 + 16 O 8.0000 3.48232895 15.90523521 5.60438587 + 17 O 8.0000 3.69641231 3.98032093 10.43564237 + 18 O 8.0000 1.89940426 12.19237733 5.58834584 + 19 O 8.0000 5.27933699 7.69317880 10.45168240 + 20 H 1.0000 4.40004563 11.22094935 3.25612573 + 21 H 1.0000 2.77869563 8.66460678 12.78390251 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.476 4.397 16.040 > + a= 5.742 b= 16.155 c= 16.697 + alpha= 74.731 beta= 86.721 gamma= 96.670 + omega= 1477.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984643711554 48.00000000000000 1.5356288445644850E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.476 4.397 16.040 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.155 c= 16.697 + alpha= 74.731 beta= 86.721 gamma= 96.670 + omega= 1477.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99314652 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073040358E+03 -0.36568E-05 0.16879E-03 + 20 -0.2073040467E+03 -0.35526E-06 0.98516E-06 + 30 -0.2073040482E+03 -0.61310E-07 0.22259E-06 + 40 -0.2073040486E+03 -0.32226E-07 0.42482E-07 + 50 -0.2073040489E+03 -0.19660E-07 0.52024E-07 + 60 -0.2073040490E+03 -0.50307E-08 0.19964E-07 + 70 -0.2073040490E+03 -0.79642E-09 0.34789E-08 + 80 -0.2073040490E+03 -0.61668E-09 0.54565E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073040490E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1473784241E+02 ( -0.30704E+00/electron) + hartree energy : 0.1255182585E+03 ( 0.26150E+01/electron) + exc-corr energy : -0.5113275217E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8200489453E+02 ( -0.39050E+01/ion) + + kinetic (planewave) : 0.1453050543E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3433792305E+03 ( -0.71537E+01/electron) + V_nl (planewave) : -0.1610484628E+01 ( -0.33552E-01/electron) + V_Coul (planewave) : 0.2510365170E+03 ( 0.52299E+01/electron) + V_xc. (planewave) : -0.6608969858E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101426908E+01 + + orbital energies: + 0.2185942E+00 ( 5.948eV) + 0.1955815E+00 ( 5.322eV) + 0.1822398E+00 ( 4.959eV) + 0.1596851E+00 ( 4.345eV) + 0.1525043E+00 ( 4.150eV) + 0.1512733E+00 ( 4.116eV) + 0.1439868E+00 ( 3.918eV) + 0.1265404E+00 ( 3.443eV) + 0.1247201E+00 ( 3.394eV) + 0.1202418E+00 ( 3.272eV) + 0.8350737E-01 ( 2.272eV) + 0.7558497E-01 ( 2.057eV) + 0.7011365E-01 ( 1.908eV) + 0.5934498E-01 ( 1.615eV) + 0.4527404E-01 ( 1.232eV) + 0.4132200E-01 ( 1.124eV) + 0.3101911E-01 ( 0.844eV) + 0.2497884E-01 ( 0.680eV) + 0.1930115E-01 ( 0.525eV) + 0.1148067E-01 ( 0.312eV) + -0.2530374E-01 ( -0.689eV) + -0.3034486E-01 ( -0.826eV) + -0.5483403E-01 ( -1.492eV) + -0.6954854E-01 ( -1.893eV) + -0.7114201E-01 ( -1.936eV) + -0.7443035E-01 ( -2.025eV) + -0.8737559E-01 ( -2.378eV) + -0.1070442E+00 ( -2.913eV) + -0.1274707E+00 ( -3.469eV) + -0.1398335E+00 ( -3.805eV) + -0.1790116E+00 ( -4.871eV) + -0.1810855E+00 ( -4.928eV) + -0.1869972E+00 ( -5.088eV) + -0.1931769E+00 ( -5.257eV) + -0.3175272E+00 ( -8.640eV) + -0.3180723E+00 ( -8.655eV) + -0.4523775E+00 ( -12.310eV) + -0.4525937E+00 ( -12.316eV) + -0.4680325E+00 ( -12.736eV) + -0.4802457E+00 ( -13.068eV) + -0.5847962E+00 ( -15.913eV) + -0.5929755E+00 ( -16.136eV) + -0.5957136E+00 ( -16.210eV) + -0.5975810E+00 ( -16.261eV) + -0.6953419E+00 ( -18.921eV) + -0.6978638E+00 ( -18.990eV) + -0.8123766E+00 ( -22.106eV) + -0.8131192E+00 ( -22.126eV) + + Total PSPW energy : -0.2073040490E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52579 -0.01572 0.01272 ) + ( 0.04738 -0.01279 -0.07964 ) + ( 0.02628 -0.08798 0.03669 ) + =================================================== + |S| = 0.54350E+00 + pressure = -.167E+00 au + = -.492E+02 Mbar + = -.492E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52773 + dE/db = -0.01279 + dE/dc = 0.01540 + dE/dalpha = 1.42731 + dE/dbeta = -0.15681 + dE/dgamma = 0.12316 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.595962E+01 + main loop : 0.747210E+02 + epilogue : 0.612512E-01 + total : 0.807418E+02 + cputime/step: 0.455616E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.614203E+00 0.374514E-02 + dot products : 0.173879E+02 0.106024E+00 + geodesic : 0.102848E+02 0.627124E-01 + ffm_dgemm : 0.247994E+01 0.151216E-01 + fmf_dgemm : 0.797510E+01 0.486287E-01 + m_diagonalize : 0.844331E-01 0.514836E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.115727E+01 0.705652E-02 + local pseudopotentials : 0.782800E-02 0.477317E-04 + non-local pseudopotentials : 0.208661E+02 0.127232E+00 + hartree potentials : 0.377297E-01 0.230059E-03 + ion-ion interaction : 0.319528E+01 0.194834E-01 + structure factors : 0.450749E+00 0.274847E-02 + phase factors : 0.739098E-04 0.450669E-06 + masking and packing : 0.144446E+01 0.880766E-02 + queue fft : 0.228261E+02 0.139183E+00 + queue fft (serial) : 0.163250E+02 0.995428E-01 + queue fft (message passing): 0.554041E+01 0.337830E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 42 -207.30404901 2.5D-03 1.42731 0.18478 0.00024 0.00128 12177.1 + ok ok + + Restricting large step in mode 1 eval= 4.7D-02 step=-4.8D-01 new=-3.0D-01 + Restricting large step in mode 66 eval= 1.2D+00 step=-1.1D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + Restricting overall step due to uphill motion. alpha= 0.07 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99905510178694 48.00000000000001 9.4489821306353861E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.166 0.000 > + a3=< 1.513 4.742 15.916 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.389 -0.120 > + b3=< 0.000 0.000 0.395 > + lattice: a= 5.742 b= 16.166 c= 16.676 + alpha= 73.481 beta= 86.728 gamma= 96.669 + omega= 1467.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3359 waves 3359 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3359 waves 3359 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00137529 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072908122E+03 -0.11316E-03 0.55141E-02 + 20 -0.2072911528E+03 -0.11290E-04 0.32626E-04 + 30 -0.2072911995E+03 -0.17358E-05 0.65520E-05 + 40 -0.2072912102E+03 -0.93789E-06 0.13491E-05 + 50 -0.2072912191E+03 -0.65573E-06 0.20727E-05 + 60 -0.2072912225E+03 -0.16464E-06 0.75825E-06 + 70 -0.2072912232E+03 -0.28168E-07 0.11448E-06 + 80 -0.2072912233E+03 -0.65335E-08 0.61229E-08 + 90 -0.2072912234E+03 -0.27230E-08 0.28891E-08 + 100 -0.2072912234E+03 -0.72842E-09 0.12955E-08 + 110 -0.2072912234E+03 -0.67234E-09 0.71204E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072912234E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1449006915E+02 ( -0.30188E+00/electron) + hartree energy : 0.1244937845E+03 ( 0.25936E+01/electron) + exc-corr energy : -0.5116187061E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8327149912E+02 ( -0.39653E+01/ion) + + kinetic (planewave) : 0.1453696135E+03 ( 0.30285E+01/electron) + V_local (planewave) : -0.3411226818E+03 ( -0.71067E+01/electron) + V_nl (planewave) : -0.1598569844E+01 ( -0.33304E-01/electron) + V_Coul (planewave) : 0.2489875690E+03 ( 0.51872E+01/electron) + V_xc. (planewave) : -0.6612599997E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1099677428E+01 + + orbital energies: + 0.2224139E+00 ( 6.052eV) + 0.1997324E+00 ( 5.435eV) + 0.1863431E+00 ( 5.071eV) + 0.1634706E+00 ( 4.448eV) + 0.1566357E+00 ( 4.262eV) + 0.1553611E+00 ( 4.228eV) + 0.1475516E+00 ( 4.015eV) + 0.1306916E+00 ( 3.556eV) + 0.1272140E+00 ( 3.462eV) + 0.1230913E+00 ( 3.350eV) + 0.8614149E-01 ( 2.344eV) + 0.7716673E-01 ( 2.100eV) + 0.7298700E-01 ( 1.986eV) + 0.6404727E-01 ( 1.743eV) + 0.4797748E-01 ( 1.306eV) + 0.4482182E-01 ( 1.220eV) + 0.3397993E-01 ( 0.925eV) + 0.2945892E-01 ( 0.802eV) + 0.2162421E-01 ( 0.588eV) + 0.1301895E-01 ( 0.354eV) + -0.2489272E-01 ( -0.677eV) + -0.3008499E-01 ( -0.819eV) + -0.5310318E-01 ( -1.445eV) + -0.6876258E-01 ( -1.871eV) + -0.6979559E-01 ( -1.899eV) + -0.7309813E-01 ( -1.989eV) + -0.8614834E-01 ( -2.344eV) + -0.1060331E+00 ( -2.885eV) + -0.1252526E+00 ( -3.408eV) + -0.1386899E+00 ( -3.774eV) + -0.1770452E+00 ( -4.818eV) + -0.1785367E+00 ( -4.858eV) + -0.1842238E+00 ( -5.013eV) + -0.1898876E+00 ( -5.167eV) + -0.3143118E+00 ( -8.553eV) + -0.3148856E+00 ( -8.569eV) + -0.4479047E+00 ( -12.188eV) + -0.4481217E+00 ( -12.194eV) + -0.4641208E+00 ( -12.629eV) + -0.4765763E+00 ( -12.968eV) + -0.5824865E+00 ( -15.850eV) + -0.5905055E+00 ( -16.069eV) + -0.5946177E+00 ( -16.180eV) + -0.5972635E+00 ( -16.252eV) + -0.6950001E+00 ( -18.912eV) + -0.6976967E+00 ( -18.985eV) + -0.8094999E+00 ( -22.028eV) + -0.8102186E+00 ( -22.047eV) + + Total PSPW energy : -0.2072912234E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596478E+01 + main loop : 0.954967E+02 + epilogue : 0.610499E-01 + total : 0.101522E+03 + cputime/step: 0.404647E+00 ( 236 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.780387E+00 0.330673E-02 + dot products : 0.237758E+02 0.100745E+00 + geodesic : 0.156142E+02 0.661617E-01 + ffm_dgemm : 0.349263E+01 0.147993E-01 + fmf_dgemm : 0.114212E+02 0.483949E-01 + m_diagonalize : 0.119617E+00 0.506854E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.166499E+01 0.705503E-02 + local pseudopotentials : 0.111890E-02 0.474109E-05 + non-local pseudopotentials : 0.281892E+02 0.119446E+00 + hartree potentials : 0.535438E-01 0.226881E-03 + ion-ion interaction : 0.315591E+01 0.133725E-01 + structure factors : 0.581633E+00 0.246455E-02 + phase factors : 0.779629E-04 0.330351E-06 + masking and packing : 0.205658E+01 0.871431E-02 + queue fft : 0.327482E+02 0.138764E+00 + queue fft (serial) : 0.235499E+02 0.997878E-01 + queue fft (message passing): 0.781944E+01 0.331332E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:54 2011 <<< + Line search: + step= 0.07 grad=-4.4D-01 hess= 8.5D+00 energy= -207.291223 mode=bracket + new step= 0.03 predicted energy= -207.309696 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99979391459957 47.99999999999999 2.0608540042843515E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.159 0.000 > + a3=< 1.489 4.520 15.997 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.114 > + b3=< 0.000 0.000 0.393 > + lattice: a= 5.742 b= 16.159 c= 16.690 + alpha= 74.286 beta= 86.724 gamma= 96.670 + omega= 1474.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3372 waves 3372 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99602448 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:33:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072916720E+03 -0.47412E-04 0.24285E-02 + 20 -0.2072918121E+03 -0.46895E-05 0.11923E-04 + 30 -0.2072918323E+03 -0.83272E-06 0.27453E-05 + 40 -0.2072918385E+03 -0.61644E-06 0.89941E-06 + 50 -0.2072918439E+03 -0.33975E-06 0.13370E-05 + 60 -0.2072918454E+03 -0.64095E-07 0.28287E-06 + 70 -0.2072918457E+03 -0.10601E-07 0.37951E-07 + 80 -0.2072918457E+03 -0.17776E-08 0.18267E-08 + 90 -0.2072918457E+03 -0.95979E-09 0.15634E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072918457E+03 ( -0.98710E+01/ion) + total orbital energy: -0.1465272798E+02 ( -0.30527E+00/electron) + hartree energy : 0.1251410592E+03 ( 0.26071E+01/electron) + exc-corr energy : -0.5114104373E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8245690901E+02 ( -0.39265E+01/ion) + + kinetic (planewave) : 0.1453006725E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3425458564E+03 ( -0.71364E+01/electron) + V_nl (planewave) : -0.1589768312E+01 ( -0.33120E-01/electron) + V_Coul (planewave) : 0.2502821184E+03 ( 0.52142E+01/electron) + V_xc. (planewave) : -0.6609989419E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1100844186E+01 + + orbital energies: + 0.2200394E+00 ( 5.988eV) + 0.1972987E+00 ( 5.369eV) + 0.1838408E+00 ( 5.003eV) + 0.1611232E+00 ( 4.384eV) + 0.1543162E+00 ( 4.199eV) + 0.1528414E+00 ( 4.159eV) + 0.1449359E+00 ( 3.944eV) + 0.1278748E+00 ( 3.480eV) + 0.1255770E+00 ( 3.417eV) + 0.1211315E+00 ( 3.296eV) + 0.8434453E-01 ( 2.295eV) + 0.7623330E-01 ( 2.074eV) + 0.7115383E-01 ( 1.936eV) + 0.6122956E-01 ( 1.666eV) + 0.4627006E-01 ( 1.259eV) + 0.4257914E-01 ( 1.159eV) + 0.3219134E-01 ( 0.876eV) + 0.2669016E-01 ( 0.726eV) + 0.2003881E-01 ( 0.545eV) + 0.1198181E-01 ( 0.326eV) + -0.2537664E-01 ( -0.691eV) + -0.3025775E-01 ( -0.823eV) + -0.5433759E-01 ( -1.479eV) + -0.6928393E-01 ( -1.885eV) + -0.7083090E-01 ( -1.927eV) + -0.7359054E-01 ( -2.003eV) + -0.8703735E-01 ( -2.368eV) + -0.1066572E+00 ( -2.902eV) + -0.1265812E+00 ( -3.444eV) + -0.1393592E+00 ( -3.792eV) + -0.1783340E+00 ( -4.853eV) + -0.1800629E+00 ( -4.900eV) + -0.1861043E+00 ( -5.064eV) + -0.1921647E+00 ( -5.229eV) + -0.3167306E+00 ( -8.619eV) + -0.3172415E+00 ( -8.633eV) + -0.4510526E+00 ( -12.274eV) + -0.4512760E+00 ( -12.280eV) + -0.4667188E+00 ( -12.700eV) + -0.4790143E+00 ( -13.035eV) + -0.5840335E+00 ( -15.892eV) + -0.5922128E+00 ( -16.115eV) + -0.5953604E+00 ( -16.201eV) + -0.5974369E+00 ( -16.257eV) + -0.6952163E+00 ( -18.918eV) + -0.6977919E+00 ( -18.988eV) + -0.8116308E+00 ( -22.086eV) + -0.8123608E+00 ( -22.106eV) + + Total PSPW energy : -0.2072918457E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596729E+01 + main loop : 0.794663E+02 + epilogue : 0.610240E-01 + total : 0.854946E+02 + cputime/step: 0.411742E+00 ( 193 evalulations, 84 linesearches) + + +Time spent doing total step + FFTs : 0.640815E+00 0.332028E-02 + dot products : 0.197880E+02 0.102529E+00 + geodesic : 0.129655E+02 0.671786E-01 + ffm_dgemm : 0.291874E+01 0.151230E-01 + fmf_dgemm : 0.983460E+01 0.509565E-01 + m_diagonalize : 0.984554E-01 0.510132E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.136170E+01 0.705545E-02 + local pseudopotentials : 0.111008E-02 0.575169E-05 + non-local pseudopotentials : 0.239144E+02 0.123909E+00 + hartree potentials : 0.445292E-01 0.230721E-03 + ion-ion interaction : 0.258125E+01 0.133743E-01 + structure factors : 0.479869E+00 0.248637E-02 + phase factors : 0.817776E-04 0.423718E-06 + masking and packing : 0.168507E+01 0.873094E-02 + queue fft : 0.270383E+02 0.140095E+00 + queue fft (serial) : 0.192426E+02 0.997028E-01 + queue fft (message passing): 0.660821E+01 0.342394E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:19 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996193061109 47.99999999999999 3.8069388914152569E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.479 4.428 16.029 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.695 + alpha= 74.619 beta= 86.722 gamma= 96.670 + omega= 1476.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3385 waves 3385 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99386053 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072990464E+03 -0.89272E-05 0.43640E-03 + 20 -0.2072990727E+03 -0.85796E-06 0.26856E-05 + 30 -0.2072990761E+03 -0.10916E-06 0.57170E-06 + 40 -0.2072990766E+03 -0.25197E-07 0.46439E-07 + 50 -0.2072990768E+03 -0.18968E-07 0.32551E-07 + 60 -0.2072990769E+03 -0.59533E-08 0.25786E-07 + 70 -0.2072990770E+03 -0.13421E-08 0.72540E-08 + 80 -0.2072990770E+03 -0.92246E-09 0.63758E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072990770E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471541759E+02 ( -0.30657E+00/electron) + hartree energy : 0.1254229680E+03 ( 0.26130E+01/electron) + exc-corr energy : -0.5113447533E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8211800628E+02 ( -0.39104E+01/ion) + + kinetic (planewave) : 0.1452996962E+03 ( 0.30271E+01/electron) + V_local (planewave) : -0.3431664538E+03 ( -0.71493E+01/electron) + V_nl (planewave) : -0.1602805714E+01 ( -0.33392E-01/electron) + V_Coul (planewave) : 0.2508459361E+03 ( 0.52260E+01/electron) + V_xc. (planewave) : -0.6609179026E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101276314E+01 + + orbital energies: + 0.2189003E+00 ( 5.957eV) + 0.1962142E+00 ( 5.339eV) + 0.1826636E+00 ( 4.971eV) + 0.1601504E+00 ( 4.358eV) + 0.1529962E+00 ( 4.163eV) + 0.1516887E+00 ( 4.128eV) + 0.1441922E+00 ( 3.924eV) + 0.1268942E+00 ( 3.453eV) + 0.1248366E+00 ( 3.397eV) + 0.1204005E+00 ( 3.276eV) + 0.8370132E-01 ( 2.278eV) + 0.7585504E-01 ( 2.064eV) + 0.7036067E-01 ( 1.915eV) + 0.6003933E-01 ( 1.634eV) + 0.4552940E-01 ( 1.239eV) + 0.4179770E-01 ( 1.137eV) + 0.3152232E-01 ( 0.858eV) + 0.2544032E-01 ( 0.692eV) + 0.1949320E-01 ( 0.530eV) + 0.1164850E-01 ( 0.317eV) + -0.2517549E-01 ( -0.685eV) + -0.3023532E-01 ( -0.823eV) + -0.5473690E-01 ( -1.489eV) + -0.6941100E-01 ( -1.889eV) + -0.7098277E-01 ( -1.932eV) + -0.7428743E-01 ( -2.021eV) + -0.8725798E-01 ( -2.374eV) + -0.1068991E+00 ( -2.909eV) + -0.1271793E+00 ( -3.461eV) + -0.1397968E+00 ( -3.804eV) + -0.1788635E+00 ( -4.867eV) + -0.1807709E+00 ( -4.919eV) + -0.1868201E+00 ( -5.084eV) + -0.1929485E+00 ( -5.250eV) + -0.3175929E+00 ( -8.642eV) + -0.3181472E+00 ( -8.657eV) + -0.4522688E+00 ( -12.307eV) + -0.4524811E+00 ( -12.313eV) + -0.4676054E+00 ( -12.724eV) + -0.4798416E+00 ( -13.057eV) + -0.5845113E+00 ( -15.905eV) + -0.5927189E+00 ( -16.129eV) + -0.5955791E+00 ( -16.207eV) + -0.5974735E+00 ( -16.258eV) + -0.6951823E+00 ( -18.917eV) + -0.6977227E+00 ( -18.986eV) + -0.8124037E+00 ( -22.107eV) + -0.8131398E+00 ( -22.127eV) + + Total PSPW energy : -0.2072990770E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596919E+01 + main loop : 0.674426E+02 + epilogue : 0.607910E-01 + total : 0.734726E+02 + cputime/step: 0.408743E+00 ( 165 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.541938E+00 0.328447E-02 + dot products : 0.166674E+02 0.101014E+00 + geodesic : 0.102941E+02 0.623884E-01 + ffm_dgemm : 0.279630E+01 0.169473E-01 + fmf_dgemm : 0.787552E+01 0.477304E-01 + m_diagonalize : 0.858352E-01 0.520213E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116263E+01 0.704626E-02 + local pseudopotentials : 0.113893E-02 0.690258E-05 + non-local pseudopotentials : 0.194354E+02 0.117790E+00 + hartree potentials : 0.361729E-01 0.219229E-03 + ion-ion interaction : 0.229658E+01 0.139187E-01 + structure factors : 0.413814E+00 0.250797E-02 + phase factors : 0.748634E-04 0.453718E-06 + masking and packing : 0.167635E+01 0.101597E-01 + queue fft : 0.246695E+02 0.149512E+00 + queue fft (serial) : 0.171476E+02 0.103925E+00 + queue fft (message passing): 0.652102E+01 0.395214E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996175737101 48.00000000000000 3.8242628988882643E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.154 0.000 > + a3=< 1.472 4.367 16.051 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.154 c= 16.699 + alpha= 74.842 beta= 86.721 gamma= 96.670 + omega= 1478.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99243617 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073035509E+03 -0.48411E-05 0.19407E-03 + 20 -0.2073035659E+03 -0.51713E-06 0.18377E-05 + 30 -0.2073035681E+03 -0.89490E-07 0.35139E-06 + 40 -0.2073035686E+03 -0.40852E-07 0.59438E-07 + 50 -0.2073035690E+03 -0.26883E-07 0.68029E-07 + 60 -0.2073035691E+03 -0.80415E-08 0.31033E-07 + 70 -0.2073035692E+03 -0.10148E-08 0.44082E-08 + 80 -0.2073035692E+03 -0.76348E-09 0.55930E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073035692E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1476051840E+02 ( -0.30751E+00/electron) + hartree energy : 0.1256075405E+03 ( 0.26168E+01/electron) + exc-corr energy : -0.5112985706E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8189171077E+02 ( -0.38996E+01/ion) + + kinetic (planewave) : 0.1452953707E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3435759665E+03 ( -0.71578E+01/electron) + V_nl (planewave) : -0.1608946090E+01 ( -0.33520E-01/electron) + V_Coul (planewave) : 0.2512150811E+03 ( 0.52336E+01/electron) + V_xc. (planewave) : -0.6608605762E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101589736E+01 + + orbital energies: + 0.2182962E+00 ( 5.940eV) + 0.1951694E+00 ( 5.311eV) + 0.1818525E+00 ( 4.948eV) + 0.1593890E+00 ( 4.337eV) + 0.1521826E+00 ( 4.141eV) + 0.1509892E+00 ( 4.109eV) + 0.1437341E+00 ( 3.911eV) + 0.1261863E+00 ( 3.434eV) + 0.1244712E+00 ( 3.387eV) + 0.1199388E+00 ( 3.264eV) + 0.8329851E-01 ( 2.267eV) + 0.7547487E-01 ( 2.054eV) + 0.6983843E-01 ( 1.900eV) + 0.5889523E-01 ( 1.603eV) + 0.4506695E-01 ( 1.226eV) + 0.4100734E-01 ( 1.116eV) + 0.3076088E-01 ( 0.837eV) + 0.2461286E-01 ( 0.670eV) + 0.1910734E-01 ( 0.520eV) + 0.1136599E-01 ( 0.309eV) + -0.2529187E-01 ( -0.688eV) + -0.3029558E-01 ( -0.824eV) + -0.5507344E-01 ( -1.499eV) + -0.6959306E-01 ( -1.894eV) + -0.7112644E-01 ( -1.935eV) + -0.7469343E-01 ( -2.033eV) + -0.8754016E-01 ( -2.382eV) + -0.1071849E+00 ( -2.917eV) + -0.1276648E+00 ( -3.474eV) + -0.1399706E+00 ( -3.809eV) + -0.1791917E+00 ( -4.876eV) + -0.1813364E+00 ( -4.934eV) + -0.1873060E+00 ( -5.097eV) + -0.1934607E+00 ( -5.264eV) + -0.3178999E+00 ( -8.651eV) + -0.3184449E+00 ( -8.665eV) + -0.4528191E+00 ( -12.322eV) + -0.4530452E+00 ( -12.328eV) + -0.4683938E+00 ( -12.746eV) + -0.4805844E+00 ( -13.077eV) + -0.5849481E+00 ( -15.917eV) + -0.5931287E+00 ( -16.140eV) + -0.5958425E+00 ( -16.214eV) + -0.5976631E+00 ( -16.263eV) + -0.6953824E+00 ( -18.922eV) + -0.6978873E+00 ( -18.991eV) + -0.8126929E+00 ( -22.115eV) + -0.8134358E+00 ( -22.135eV) + + Total PSPW energy : -0.2073035692E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600098E+01 + main loop : 0.680083E+02 + epilogue : 0.610771E-01 + total : 0.740703E+02 + cputime/step: 0.414684E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.540906E+00 0.329821E-02 + dot products : 0.164471E+02 0.100287E+00 + geodesic : 0.104969E+02 0.640056E-01 + ffm_dgemm : 0.281169E+01 0.171444E-01 + fmf_dgemm : 0.804901E+01 0.490793E-01 + m_diagonalize : 0.830057E-01 0.506132E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116206E+01 0.708574E-02 + local pseudopotentials : 0.110006E-02 0.670770E-05 + non-local pseudopotentials : 0.196515E+02 0.119826E+00 + hartree potentials : 0.347390E-01 0.211823E-03 + ion-ion interaction : 0.229423E+01 0.139892E-01 + structure factors : 0.416029E+00 0.253676E-02 + phase factors : 0.739098E-04 0.450669E-06 + masking and packing : 0.171033E+01 0.104288E-01 + queue fft : 0.247563E+02 0.150953E+00 + queue fft (serial) : 0.170492E+02 0.103958E+00 + queue fft (message passing): 0.668835E+01 0.407826E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:47 2011 <<< +warning: line search wanted E= -207.309696 found E= -207.291846 Giving up search, set alpha= 0.00 + + -------- + Step 43 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82859512 9.23988039 4.66496130 + 2 Si 14.0000 5.35181133 10.66154640 11.36969067 + 3 Si 14.0000 1.83240964 14.62448029 4.66736649 + 4 Si 14.0000 5.34799681 5.27694650 11.36728547 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32948527 17.54171516 16.03368989 + 7 Mg 12.0000 2.85092118 2.35971163 0.00096208 + 8 O 8.0000 1.30921305 13.86643070 1.88567507 + 9 O 8.0000 5.87119340 6.03499609 14.14897689 + 10 O 8.0000 4.14136672 10.81431422 1.80550181 + 11 O 8.0000 3.03903973 9.08711257 14.22915015 + 12 O 8.0000 1.30293972 8.48409861 1.88567507 + 13 O 8.0000 5.87746673 11.41732819 14.14897689 + 14 O 8.0000 0.62776379 16.52654464 5.58166235 + 15 O 8.0000 6.55264266 3.37488215 10.45298962 + 16 O 8.0000 3.48291219 15.91105185 5.60250740 + 17 O 8.0000 3.69749426 3.99037494 10.43214457 + 18 O 8.0000 1.89998354 12.19806132 5.58647274 + 19 O 8.0000 5.28042291 7.70336547 10.44817922 + 20 H 1.0000 4.40038796 11.22439777 3.25503435 + 21 H 1.0000 2.78001849 8.67702902 12.77961762 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.477 4.413 16.035 > + a= 5.742 b= 16.156 c= 16.696 + alpha= 74.675 beta= 86.722 gamma= 96.670 + omega= 1477.4 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990184028073 47.99999999999999 9.8159719271961876E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.477 4.413 16.035 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.696 + alpha= 74.675 beta= 86.722 gamma= 96.670 + omega= 1477.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99350307 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073029455E+03 -0.26933E-05 0.99278E-04 + 20 -0.2073029541E+03 -0.30109E-06 0.10734E-05 + 30 -0.2073029554E+03 -0.53476E-07 0.19450E-06 + 40 -0.2073029557E+03 -0.23457E-07 0.33812E-07 + 50 -0.2073029559E+03 -0.15152E-07 0.40314E-07 + 60 -0.2073029560E+03 -0.53395E-08 0.19137E-07 + 70 -0.2073029560E+03 -0.64966E-09 0.26407E-08 + 80 -0.2073029560E+03 -0.49198E-09 0.31002E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073029560E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1472716072E+02 ( -0.30682E+00/electron) + hartree energy : 0.1254715344E+03 ( 0.26140E+01/electron) + exc-corr energy : -0.5113383225E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8206145941E+02 ( -0.39077E+01/ion) + + kinetic (planewave) : 0.1453067848E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3432763671E+03 ( -0.71516E+01/electron) + V_nl (planewave) : -0.1609616540E+01 ( -0.33534E-01/electron) + V_Coul (planewave) : 0.2509430689E+03 ( 0.52280E+01/electron) + V_xc. (planewave) : -0.6609103080E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101352189E+01 + + orbital energies: + 0.2187287E+00 ( 5.952eV) + 0.1959413E+00 ( 5.332eV) + 0.1824788E+00 ( 4.966eV) + 0.1599252E+00 ( 4.352eV) + 0.1526786E+00 ( 4.155eV) + 0.1513999E+00 ( 4.120eV) + 0.1440641E+00 ( 3.920eV) + 0.1267204E+00 ( 3.448eV) + 0.1248090E+00 ( 3.396eV) + 0.1203414E+00 ( 3.275eV) + 0.8361135E-01 ( 2.275eV) + 0.7574476E-01 ( 2.061eV) + 0.7025879E-01 ( 1.912eV) + 0.5970847E-01 ( 1.625eV) + 0.4541472E-01 ( 1.236eV) + 0.4154703E-01 ( 1.131eV) + 0.3131308E-01 ( 0.852eV) + 0.2521572E-01 ( 0.686eV) + 0.1940970E-01 ( 0.528eV) + 0.1155933E-01 ( 0.315eV) + -0.2525004E-01 ( -0.687eV) + -0.3030893E-01 ( -0.825eV) + -0.5479268E-01 ( -1.491eV) + -0.6953231E-01 ( -1.892eV) + -0.7113925E-01 ( -1.936eV) + -0.7436220E-01 ( -2.024eV) + -0.8734797E-01 ( -2.377eV) + -0.1070089E+00 ( -2.912eV) + -0.1272905E+00 ( -3.464eV) + -0.1398071E+00 ( -3.804eV) + -0.1789848E+00 ( -4.870eV) + -0.1809036E+00 ( -4.923eV) + -0.1869355E+00 ( -5.087eV) + -0.1931019E+00 ( -5.255eV) + -0.3176281E+00 ( -8.643eV) + -0.3181507E+00 ( -8.657eV) + -0.4523565E+00 ( -12.309eV) + -0.4525689E+00 ( -12.315eV) + -0.4677751E+00 ( -12.729eV) + -0.4800000E+00 ( -13.062eV) + -0.5846430E+00 ( -15.909eV) + -0.5928326E+00 ( -16.132eV) + -0.5956173E+00 ( -16.208eV) + -0.5975021E+00 ( -16.259eV) + -0.6952473E+00 ( -18.919eV) + -0.6977804E+00 ( -18.988eV) + -0.8124223E+00 ( -22.107eV) + -0.8131606E+00 ( -22.127eV) + + Total PSPW energy : -0.2073029560E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52631 -0.01602 0.01266 ) + ( 0.04662 -0.01305 -0.07979 ) + ( 0.02604 -0.08819 0.03687 ) + =================================================== + |S| = 0.54401E+00 + pressure = -.167E+00 au + = -.493E+02 Mbar + = -.493E+04 GPa + = -.486E+08 atm + + + dE/da = -0.52817 + dE/db = -0.01305 + dE/dc = 0.01544 + dE/dalpha = 1.43073 + dE/dbeta = -0.15544 + dE/dgamma = 0.12758 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.596167E+01 + main loop : 0.771441E+02 + epilogue : 0.651841E-01 + total : 0.831709E+02 + cputime/step: 0.459191E+00 ( 168 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.633457E+00 0.377058E-02 + dot products : 0.179759E+02 0.107000E+00 + geodesic : 0.107655E+02 0.640801E-01 + ffm_dgemm : 0.250081E+01 0.148858E-01 + fmf_dgemm : 0.832039E+01 0.495261E-01 + m_diagonalize : 0.844669E-01 0.502779E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.118636E+01 0.706166E-02 + local pseudopotentials : 0.861311E-02 0.512685E-04 + non-local pseudopotentials : 0.218167E+02 0.129861E+00 + hartree potentials : 0.384645E-01 0.228956E-03 + ion-ion interaction : 0.319990E+01 0.190470E-01 + structure factors : 0.463596E+00 0.275950E-02 + phase factors : 0.817776E-04 0.486771E-06 + masking and packing : 0.149537E+01 0.890101E-02 + queue fft : 0.235148E+02 0.139969E+00 + queue fft (serial) : 0.167886E+02 0.999323E-01 + queue fft (message passing): 0.572920E+01 0.341024E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 43 -207.30295603 1.1D-03 1.43073 0.18521 0.00017 0.00097 12594.8 + ok ok + + Limiting step in negative mode 1 eval=-3.3D+00 grad= 1.4D+00 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.12 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99935561536179 48.00000000000001 6.4438463821403502E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.161 0.000 > + a3=< 1.490 4.578 15.950 > + reciprocal: b1=< 1.102 0.000 -0.103 > + b2=< 0.045 0.389 -0.116 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.161 c= 16.661 + alpha= 74.050 beta= 86.736 gamma= 96.666 + omega= 1470.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3361 waves 3361 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3361 waves 3361 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99899272 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072799394E+03 -0.33146E-04 0.15904E-02 + 20 -0.2072800496E+03 -0.40721E-05 0.15150E-04 + 30 -0.2072800652E+03 -0.43440E-06 0.26742E-05 + 40 -0.2072800669E+03 -0.85734E-07 0.15256E-06 + 50 -0.2072800676E+03 -0.59911E-07 0.91118E-07 + 60 -0.2072800680E+03 -0.31788E-07 0.12131E-06 + 70 -0.2072800682E+03 -0.60465E-08 0.39487E-07 + 80 -0.2072800682E+03 -0.14050E-08 0.18591E-08 + 90 -0.2072800682E+03 -0.96121E-09 0.69829E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:39:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072800682E+03 ( -0.98705E+01/ion) + total orbital energy: -0.1456842573E+02 ( -0.30351E+00/electron) + hartree energy : 0.1248828873E+03 ( 0.26017E+01/electron) + exc-corr energy : -0.5115598297E+02 ( -0.10657E+01/electron) + ion-ion energy : -0.8279174143E+02 ( -0.39425E+01/ion) + + kinetic (planewave) : 0.1453510746E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3419793758E+03 ( -0.71246E+01/electron) + V_nl (planewave) : -0.1586929847E+01 ( -0.33061E-01/electron) + V_Coul (planewave) : 0.2497657745E+03 ( 0.52035E+01/electron) + V_xc. (planewave) : -0.6611896916E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1100229226E+01 + + orbital energies: + 0.2213406E+00 ( 6.023eV) + 0.1988550E+00 ( 5.411eV) + 0.1851833E+00 ( 5.039eV) + 0.1623785E+00 ( 4.419eV) + 0.1554147E+00 ( 4.229eV) + 0.1540035E+00 ( 4.191eV) + 0.1464102E+00 ( 3.984eV) + 0.1293145E+00 ( 3.519eV) + 0.1262447E+00 ( 3.435eV) + 0.1218639E+00 ( 3.316eV) + 0.8551167E-01 ( 2.327eV) + 0.7713080E-01 ( 2.099eV) + 0.7230432E-01 ( 1.968eV) + 0.6282542E-01 ( 1.710eV) + 0.4728196E-01 ( 1.287eV) + 0.4370355E-01 ( 1.189eV) + 0.3317452E-01 ( 0.903eV) + 0.2807323E-01 ( 0.764eV) + 0.2113798E-01 ( 0.575eV) + 0.1291022E-01 ( 0.351eV) + -0.2502986E-01 ( -0.681eV) + -0.2990970E-01 ( -0.814eV) + -0.5372094E-01 ( -1.462eV) + -0.6884379E-01 ( -1.873eV) + -0.7023871E-01 ( -1.911eV) + -0.7294908E-01 ( -1.985eV) + -0.8647576E-01 ( -2.353eV) + -0.1061331E+00 ( -2.888eV) + -0.1258194E+00 ( -3.424eV) + -0.1389466E+00 ( -3.781eV) + -0.1776918E+00 ( -4.835eV) + -0.1791571E+00 ( -4.875eV) + -0.1850670E+00 ( -5.036eV) + -0.1911603E+00 ( -5.202eV) + -0.3159517E+00 ( -8.598eV) + -0.3164946E+00 ( -8.612eV) + -0.4501004E+00 ( -12.248eV) + -0.4503260E+00 ( -12.254eV) + -0.4655977E+00 ( -12.670eV) + -0.4779984E+00 ( -13.007eV) + -0.5834227E+00 ( -15.876eV) + -0.5914623E+00 ( -16.095eV) + -0.5946955E+00 ( -16.183eV) + -0.5970456E+00 ( -16.247eV) + -0.6949981E+00 ( -18.912eV) + -0.6976167E+00 ( -18.983eV) + -0.8108433E+00 ( -22.064eV) + -0.8115790E+00 ( -22.084eV) + + Total PSPW energy : -0.2072800682E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.597703E+01 + main loop : 0.765899E+02 + epilogue : 0.593078E-01 + total : 0.826262E+02 + cputime/step: 0.403105E+00 ( 190 evalulations, 83 linesearches) + + +Time spent doing total step + FFTs : 0.616454E+00 0.324449E-02 + dot products : 0.190081E+02 0.100043E+00 + geodesic : 0.125217E+02 0.659036E-01 + ffm_dgemm : 0.319177E+01 0.167988E-01 + fmf_dgemm : 0.880487E+01 0.463414E-01 + m_diagonalize : 0.987759E-01 0.519873E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.133814E+01 0.704285E-02 + local pseudopotentials : 0.112700E-02 0.593160E-05 + non-local pseudopotentials : 0.212875E+02 0.112039E+00 + hartree potentials : 0.379736E-01 0.199861E-03 + ion-ion interaction : 0.258146E+01 0.135866E-01 + structure factors : 0.461795E+00 0.243050E-02 + phase factors : 0.758171E-04 0.399037E-06 + masking and packing : 0.192319E+01 0.101220E-01 + queue fft : 0.284199E+02 0.149578E+00 + queue fft (serial) : 0.198812E+02 0.104638E+00 + queue fft (message passing): 0.742998E+01 0.391052E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:39:33 2011 <<< + Line search: + step= 0.12 grad=-1.3D-01 hess= 2.6D+00 energy= -207.280068 mode=bracket + new step= 0.03 predicted energy= -207.304672 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:39:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994425577680 48.00000000000000 5.5744223196541043E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.157 0.000 > + a3=< 1.480 4.447 16.017 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.112 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.157 c= 16.689 + alpha= 74.545 beta= 86.725 gamma= 96.669 + omega= 1475.9 + + density cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3383 waves 3383 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99464173 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:39:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072956726E+03 -0.21381E-04 0.11036E-02 + 20 -0.2072957401E+03 -0.23898E-05 0.82040E-05 + 30 -0.2072957493E+03 -0.25183E-06 0.15652E-05 + 40 -0.2072957502E+03 -0.35583E-07 0.81521E-07 + 50 -0.2072957504E+03 -0.18197E-07 0.23730E-07 + 60 -0.2072957505E+03 -0.10286E-07 0.27163E-07 + 70 -0.2072957506E+03 -0.27988E-08 0.18376E-07 + 80 -0.2072957506E+03 -0.99436E-09 0.75417E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072957506E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1469221985E+02 ( -0.30609E+00/electron) + hartree energy : 0.1253476347E+03 ( 0.26114E+01/electron) + exc-corr energy : -0.5113799248E+02 ( -0.10654E+01/electron) + ion-ion energy : -0.8221416375E+02 ( -0.39150E+01/ion) + + kinetic (planewave) : 0.1453106128E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3429993946E+03 ( -0.71458E+01/electron) + V_nl (planewave) : -0.1602447305E+01 ( -0.33384E-01/electron) + V_Coul (planewave) : 0.2506952694E+03 ( 0.52228E+01/electron) + V_xc. (planewave) : -0.6609626018E+02 ( -0.13770E+01/electron) + Virial Coefficient : -0.1101109063E+01 + + orbital energies: + 0.2192010E+00 ( 5.965eV) + 0.1967302E+00 ( 5.353eV) + 0.1831750E+00 ( 4.984eV) + 0.1604903E+00 ( 4.367eV) + 0.1532965E+00 ( 4.171eV) + 0.1521797E+00 ( 4.141eV) + 0.1445829E+00 ( 3.934eV) + 0.1273113E+00 ( 3.464eV) + 0.1249377E+00 ( 3.400eV) + 0.1205101E+00 ( 3.279eV) + 0.8395545E-01 ( 2.285eV) + 0.7607187E-01 ( 2.070eV) + 0.7067210E-01 ( 1.923eV) + 0.6052065E-01 ( 1.647eV) + 0.4584199E-01 ( 1.247eV) + 0.4206829E-01 ( 1.145eV) + 0.3183248E-01 ( 0.866eV) + 0.2583728E-01 ( 0.703eV) + 0.1978517E-01 ( 0.538eV) + 0.1191468E-01 ( 0.324eV) + -0.2510078E-01 ( -0.683eV) + -0.3016755E-01 ( -0.821eV) + -0.5462356E-01 ( -1.486eV) + -0.6928333E-01 ( -1.885eV) + -0.7084982E-01 ( -1.928eV) + -0.7410786E-01 ( -2.017eV) + -0.8717993E-01 ( -2.372eV) + -0.1068280E+00 ( -2.907eV) + -0.1268612E+00 ( -3.452eV) + -0.1396655E+00 ( -3.801eV) + -0.1787020E+00 ( -4.863eV) + -0.1805062E+00 ( -4.912eV) + -0.1865256E+00 ( -5.076eV) + -0.1926878E+00 ( -5.243eV) + -0.3173987E+00 ( -8.637eV) + -0.3179821E+00 ( -8.653eV) + -0.4520341E+00 ( -12.301eV) + -0.4522473E+00 ( -12.306eV) + -0.4672431E+00 ( -12.714eV) + -0.4795063E+00 ( -13.048eV) + -0.5843437E+00 ( -15.901eV) + -0.5925451E+00 ( -16.124eV) + -0.5953836E+00 ( -16.201eV) + -0.5973228E+00 ( -16.254eV) + -0.6950861E+00 ( -18.914eV) + -0.6976393E+00 ( -18.984eV) + -0.8122339E+00 ( -22.102eV) + -0.8129694E+00 ( -22.122eV) + + Total PSPW energy : -0.2072957506E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599214E+01 + main loop : 0.696091E+02 + epilogue : 0.603850E-01 + total : 0.756616E+02 + cputime/step: 0.400052E+00 ( 174 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.562522E+00 0.323288E-02 + dot products : 0.173022E+02 0.994380E-01 + geodesic : 0.111248E+02 0.639356E-01 + ffm_dgemm : 0.298768E+01 0.171706E-01 + fmf_dgemm : 0.787616E+01 0.452653E-01 + m_diagonalize : 0.886359E-01 0.509402E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122959E+01 0.706658E-02 + local pseudopotentials : 0.107193E-02 0.616052E-05 + non-local pseudopotentials : 0.190008E+02 0.109200E+00 + hartree potentials : 0.348952E-01 0.200547E-03 + ion-ion interaction : 0.229950E+01 0.132155E-01 + structure factors : 0.414171E+00 0.238029E-02 + phase factors : 0.658035E-04 0.378181E-06 + masking and packing : 0.182413E+01 0.104835E-01 + queue fft : 0.263467E+02 0.151418E+00 + queue fft (serial) : 0.184134E+02 0.105824E+00 + queue fft (message passing): 0.691880E+01 0.397632E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:40:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:40:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.156 0.000 > + a3=< 1.478 4.421 16.030 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.156 c= 16.694 + alpha= 74.642 beta= 86.722 gamma= 96.670 + omega= 1477.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3387 waves 3387 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99378733 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073004430E+03 -0.11249E-05 0.46845E-04 + 20 -0.2073004474E+03 -0.19382E-06 0.76725E-06 + 30 -0.2073004482E+03 -0.32738E-07 0.12224E-06 + 40 -0.2073004484E+03 -0.23596E-07 0.27039E-07 + 50 -0.2073004486E+03 -0.10132E-07 0.45445E-07 + 60 -0.2073004486E+03 -0.24420E-08 0.12467E-07 + 70 -0.2073004486E+03 -0.79415E-09 0.60030E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:41:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073004486E+03 ( -0.98714E+01/ion) + total orbital energy: -0.1471720323E+02 ( -0.30661E+00/electron) + hartree energy : 0.1254410666E+03 ( 0.26134E+01/electron) + exc-corr energy : -0.5113485689E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8209964285E+02 ( -0.39095E+01/ion) + + kinetic (planewave) : 0.1453064544E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3432064706E+03 ( -0.71501E+01/electron) + V_nl (planewave) : -0.1606999383E+01 ( -0.33479E-01/electron) + V_Coul (planewave) : 0.2508821333E+03 ( 0.52267E+01/electron) + V_xc. (planewave) : -0.6609232096E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101283892E+01 + + orbital energies: + 0.2188771E+00 ( 5.956eV) + 0.1961243E+00 ( 5.337eV) + 0.1826120E+00 ( 4.969eV) + 0.1601272E+00 ( 4.357eV) + 0.1528394E+00 ( 4.159eV) + 0.1516520E+00 ( 4.127eV) + 0.1441395E+00 ( 3.922eV) + 0.1268250E+00 ( 3.451eV) + 0.1248177E+00 ( 3.396eV) + 0.1204040E+00 ( 3.276eV) + 0.8370327E-01 ( 2.278eV) + 0.7586546E-01 ( 2.064eV) + 0.7037080E-01 ( 1.915eV) + 0.5991467E-01 ( 1.630eV) + 0.4551104E-01 ( 1.238eV) + 0.4177067E-01 ( 1.137eV) + 0.3145409E-01 ( 0.856eV) + 0.2534477E-01 ( 0.690eV) + 0.1948511E-01 ( 0.530eV) + 0.1163101E-01 ( 0.316eV) + -0.2515450E-01 ( -0.684eV) + -0.3022998E-01 ( -0.823eV) + -0.5475617E-01 ( -1.490eV) + -0.6941962E-01 ( -1.889eV) + -0.7099252E-01 ( -1.932eV) + -0.7428070E-01 ( -2.021eV) + -0.8727151E-01 ( -2.375eV) + -0.1069063E+00 ( -2.909eV) + -0.1271774E+00 ( -3.461eV) + -0.1397639E+00 ( -3.803eV) + -0.1788633E+00 ( -4.867eV) + -0.1808030E+00 ( -4.920eV) + -0.1868273E+00 ( -5.084eV) + -0.1929737E+00 ( -5.251eV) + -0.3175673E+00 ( -8.642eV) + -0.3181253E+00 ( -8.657eV) + -0.4522827E+00 ( -12.307eV) + -0.4524906E+00 ( -12.313eV) + -0.4676690E+00 ( -12.726eV) + -0.4799029E+00 ( -13.059eV) + -0.5845241E+00 ( -15.906eV) + -0.5927263E+00 ( -16.129eV) + -0.5955488E+00 ( -16.206eV) + -0.5974419E+00 ( -16.257eV) + -0.6951678E+00 ( -18.917eV) + -0.6977059E+00 ( -18.986eV) + -0.8123805E+00 ( -22.106eV) + -0.8131177E+00 ( -22.126eV) + + Total PSPW energy : -0.2073004486E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598971E+01 + main loop : 0.626868E+02 + epilogue : 0.604219E-01 + total : 0.687369E+02 + cputime/step: 0.404431E+00 ( 155 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.502249E+00 0.324031E-02 + dot products : 0.157385E+02 0.101539E+00 + geodesic : 0.103923E+02 0.670473E-01 + ffm_dgemm : 0.264951E+01 0.170936E-01 + fmf_dgemm : 0.695201E+01 0.448517E-01 + m_diagonalize : 0.779171E-01 0.502691E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109835E+01 0.708615E-02 + local pseudopotentials : 0.109005E-02 0.703258E-05 + non-local pseudopotentials : 0.171637E+02 0.110734E+00 + hartree potentials : 0.302787E-01 0.195346E-03 + ion-ion interaction : 0.202076E+01 0.130372E-01 + structure factors : 0.375183E+00 0.242053E-02 + phase factors : 0.698566E-04 0.450688E-06 + masking and packing : 0.166259E+01 0.107264E-01 + queue fft : 0.237373E+02 0.153144E+00 + queue fft (serial) : 0.164821E+02 0.106336E+00 + queue fft (message passing): 0.630623E+01 0.406854E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:41:57 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:41:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.477 4.404 16.039 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.155 c= 16.698 + alpha= 74.708 beta= 86.721 gamma= 96.670 + omega= 1477.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3390 waves 3390 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99321908 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073048455E+03 -0.57483E-06 0.23436E-04 + 20 -0.2073048475E+03 -0.79084E-07 0.34692E-06 + 30 -0.2073048478E+03 -0.90640E-08 0.62145E-07 + 40 -0.2073048478E+03 -0.18066E-08 0.43597E-08 + 50 -0.2073048478E+03 -0.84960E-09 0.14572E-08 + 60 -0.2073048478E+03 -0.74307E-09 0.92896E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:42:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073048478E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1473511026E+02 ( -0.30698E+00/electron) + hartree energy : 0.1255034313E+03 ( 0.26147E+01/electron) + exc-corr energy : -0.5113290207E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8202327108E+02 ( -0.39059E+01/ion) + + kinetic (planewave) : 0.1453055661E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3433470064E+03 ( -0.71531E+01/electron) + V_nl (planewave) : -0.1610665741E+01 ( -0.33556E-01/electron) + V_Coul (planewave) : 0.2510068627E+03 ( 0.52293E+01/electron) + V_xc. (planewave) : -0.6608986691E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101407748E+01 + + orbital energies: + 0.2185906E+00 ( 5.948eV) + 0.1956910E+00 ( 5.325eV) + 0.1823401E+00 ( 4.962eV) + 0.1597388E+00 ( 4.347eV) + 0.1524841E+00 ( 4.149eV) + 0.1512088E+00 ( 4.115eV) + 0.1439555E+00 ( 3.917eV) + 0.1265880E+00 ( 3.445eV) + 0.1248471E+00 ( 3.397eV) + 0.1203672E+00 ( 3.275eV) + 0.8351194E-01 ( 2.272eV) + 0.7567387E-01 ( 2.059eV) + 0.7017919E-01 ( 1.910eV) + 0.5944787E-01 ( 1.618eV) + 0.4528222E-01 ( 1.232eV) + 0.4142666E-01 ( 1.127eV) + 0.3116399E-01 ( 0.848eV) + 0.2504440E-01 ( 0.681eV) + 0.1933937E-01 ( 0.526eV) + 0.1145756E-01 ( 0.312eV) + -0.2528171E-01 ( -0.688eV) + -0.3034154E-01 ( -0.826eV) + -0.5481762E-01 ( -1.492eV) + -0.6959700E-01 ( -1.894eV) + -0.7119296E-01 ( -1.937eV) + -0.7440469E-01 ( -2.025eV) + -0.8732484E-01 ( -2.376eV) + -0.1070016E+00 ( -2.912eV) + -0.1274678E+00 ( -3.469eV) + -0.1398698E+00 ( -3.806eV) + -0.1790443E+00 ( -4.872eV) + -0.1810486E+00 ( -4.927eV) + -0.1870234E+00 ( -5.089eV) + -0.1931577E+00 ( -5.256eV) + -0.3175959E+00 ( -8.642eV) + -0.3181189E+00 ( -8.657eV) + -0.4523951E+00 ( -12.310eV) + -0.4526079E+00 ( -12.316eV) + -0.4679357E+00 ( -12.733eV) + -0.4801487E+00 ( -13.066eV) + -0.5847224E+00 ( -15.911eV) + -0.5929075E+00 ( -16.134eV) + -0.5956599E+00 ( -16.209eV) + -0.5975335E+00 ( -16.260eV) + -0.6952800E+00 ( -18.920eV) + -0.6978081E+00 ( -18.988eV) + -0.8124339E+00 ( -22.108eV) + -0.8131724E+00 ( -22.128eV) + + Total PSPW energy : -0.2073048478E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602359E+01 + main loop : 0.475380E+02 + epilogue : 0.631828E-01 + total : 0.536248E+02 + cputime/step: 0.396150E+00 ( 120 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.393111E+00 0.327592E-02 + dot products : 0.115441E+02 0.962007E-01 + geodesic : 0.689336E+01 0.574447E-01 + ffm_dgemm : 0.203157E+01 0.169298E-01 + fmf_dgemm : 0.525804E+01 0.438170E-01 + m_diagonalize : 0.601730E-01 0.501442E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.848729E+00 0.707274E-02 + local pseudopotentials : 0.107718E-02 0.897646E-05 + non-local pseudopotentials : 0.132178E+02 0.110148E+00 + hartree potentials : 0.247717E-01 0.206431E-03 + ion-ion interaction : 0.172820E+01 0.144017E-01 + structure factors : 0.302927E+00 0.252439E-02 + phase factors : 0.650883E-04 0.542402E-06 + masking and packing : 0.129119E+01 0.107599E-01 + queue fft : 0.184121E+02 0.153435E+00 + queue fft (serial) : 0.127760E+02 0.106466E+00 + queue fft (message passing): 0.492836E+01 0.410697E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:42:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:42:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998335514072 48.00000000000001 1.6644859279324464E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.475 4.387 16.048 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.155 c= 16.702 + alpha= 74.773 beta= 86.719 gamma= 96.671 + omega= 1478.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99265192 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073062673E+03 -0.69792E-06 0.22151E-04 + 20 -0.2073062697E+03 -0.91599E-07 0.36089E-06 + 30 -0.2073062701E+03 -0.15928E-07 0.61089E-07 + 40 -0.2073062702E+03 -0.49942E-08 0.70844E-08 + 50 -0.2073062702E+03 -0.32132E-08 0.76632E-08 + 60 -0.2073062702E+03 -0.14499E-08 0.53994E-08 + 70 -0.2073062702E+03 -0.91920E-09 0.20801E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073062702E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1475287656E+02 ( -0.30735E+00/electron) + hartree energy : 0.1255627933E+03 ( 0.26159E+01/electron) + exc-corr energy : -0.5113032918E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8194687973E+02 ( -0.39022E+01/ion) + + kinetic (planewave) : 0.1452979527E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3434783194E+03 ( -0.71558E+01/electron) + V_nl (planewave) : -0.1611487871E+01 ( -0.33573E-01/electron) + V_Coul (planewave) : 0.2511255866E+03 ( 0.52318E+01/electron) + V_xc. (planewave) : -0.6608660855E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101535337E+01 + + orbital energies: + 0.2183585E+00 ( 5.942eV) + 0.1952855E+00 ( 5.314eV) + 0.1819839E+00 ( 4.952eV) + 0.1594615E+00 ( 4.339eV) + 0.1523008E+00 ( 4.144eV) + 0.1511181E+00 ( 4.112eV) + 0.1437582E+00 ( 3.912eV) + 0.1263227E+00 ( 3.437eV) + 0.1245452E+00 ( 3.389eV) + 0.1200666E+00 ( 3.267eV) + 0.8333622E-01 ( 2.268eV) + 0.7549408E-01 ( 2.054eV) + 0.6990645E-01 ( 1.902eV) + 0.5904741E-01 ( 1.607eV) + 0.4510662E-01 ( 1.227eV) + 0.4111124E-01 ( 1.119eV) + 0.3086844E-01 ( 0.840eV) + 0.2479072E-01 ( 0.675eV) + 0.1912948E-01 ( 0.521eV) + 0.1134256E-01 ( 0.309eV) + -0.2530655E-01 ( -0.689eV) + -0.3034416E-01 ( -0.826eV) + -0.5501061E-01 ( -1.497eV) + -0.6957272E-01 ( -1.893eV) + -0.7116435E-01 ( -1.936eV) + -0.7462453E-01 ( -2.031eV) + -0.8750031E-01 ( -2.381eV) + -0.1071859E+00 ( -2.917eV) + -0.1276267E+00 ( -3.473eV) + -0.1399562E+00 ( -3.808eV) + -0.1791319E+00 ( -4.874eV) + -0.1812540E+00 ( -4.932eV) + -0.1871970E+00 ( -5.094eV) + -0.1933514E+00 ( -5.261eV) + -0.3177295E+00 ( -8.646eV) + -0.3182738E+00 ( -8.661eV) + -0.4525964E+00 ( -12.316eV) + -0.4528121E+00 ( -12.322eV) + -0.4682186E+00 ( -12.741eV) + -0.4804132E+00 ( -13.073eV) + -0.5848553E+00 ( -15.915eV) + -0.5930512E+00 ( -16.138eV) + -0.5958360E+00 ( -16.214eV) + -0.5976690E+00 ( -16.264eV) + -0.6953579E+00 ( -18.922eV) + -0.6978701E+00 ( -18.990eV) + -0.8125607E+00 ( -22.111eV) + -0.8133023E+00 ( -22.131eV) + + Total PSPW energy : -0.2073062702E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.603534E+01 + main loop : 0.590456E+02 + epilogue : 0.599360E-01 + total : 0.651408E+02 + cputime/step: 0.396279E+00 ( 149 evalulations, 63 linesearches) + + +Time spent doing total step + FFTs : 0.486179E+00 0.326295E-02 + dot products : 0.139140E+02 0.933827E-01 + geodesic : 0.923955E+01 0.620104E-01 + ffm_dgemm : 0.249225E+01 0.167265E-01 + fmf_dgemm : 0.680288E+01 0.456569E-01 + m_diagonalize : 0.747654E-01 0.501782E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.105355E+01 0.707078E-02 + local pseudopotentials : 0.108504E-02 0.728217E-05 + non-local pseudopotentials : 0.160721E+02 0.107867E+00 + hartree potentials : 0.282464E-01 0.189573E-03 + ion-ion interaction : 0.201772E+01 0.135418E-01 + structure factors : 0.360321E+00 0.241826E-02 + phase factors : 0.760555E-04 0.510440E-06 + masking and packing : 0.159489E+01 0.107040E-01 + queue fft : 0.227492E+02 0.152679E+00 + queue fft (serial) : 0.158138E+02 0.106133E+00 + queue fft (message passing): 0.604431E+01 0.405658E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994110952620 47.99999999999999 5.8890473795258913E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.153 0.000 > + a3=< 1.471 4.334 16.074 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.046 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.153 c= 16.713 + alpha= 74.969 beta= 86.715 gamma= 96.672 + omega= 1480.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99095704 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:44:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073060296E+03 -0.32120E-05 0.16433E-03 + 20 -0.2073060388E+03 -0.28139E-06 0.79343E-06 + 30 -0.2073060400E+03 -0.45845E-07 0.15446E-06 + 40 -0.2073060403E+03 -0.21303E-07 0.29093E-07 + 50 -0.2073060405E+03 -0.13137E-07 0.28498E-07 + 60 -0.2073060406E+03 -0.34506E-08 0.11850E-07 + 70 -0.2073060406E+03 -0.64379E-09 0.28653E-08 + 80 -0.2073060406E+03 -0.54960E-09 0.59298E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:45:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073060406E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1480547263E+02 ( -0.30845E+00/electron) + hartree energy : 0.1257368626E+03 ( 0.26195E+01/electron) + exc-corr energy : -0.5112164004E+02 ( -0.10650E+01/electron) + ion-ion energy : -0.8171758856E+02 ( -0.38913E+01/ion) + + kinetic (planewave) : 0.1452620848E+03 ( 0.30263E+01/electron) + V_local (planewave) : -0.3438606946E+03 ( -0.71638E+01/electron) + V_nl (planewave) : -0.1605064854E+01 ( -0.33439E-01/electron) + V_Coul (planewave) : 0.2514737252E+03 ( 0.52390E+01/electron) + V_xc. (planewave) : -0.6607552326E+02 ( -0.13766E+01/electron) + Virial Coefficient : -0.1101922485E+01 + + orbital energies: + 0.2177150E+00 ( 5.924eV) + 0.1944601E+00 ( 5.292eV) + 0.1812863E+00 ( 4.933eV) + 0.1588590E+00 ( 4.323eV) + 0.1517128E+00 ( 4.128eV) + 0.1505178E+00 ( 4.096eV) + 0.1432430E+00 ( 3.898eV) + 0.1255726E+00 ( 3.417eV) + 0.1240642E+00 ( 3.376eV) + 0.1194489E+00 ( 3.250eV) + 0.8275118E-01 ( 2.252eV) + 0.7495621E-01 ( 2.040eV) + 0.6927997E-01 ( 1.885eV) + 0.5816694E-01 ( 1.583eV) + 0.4452467E-01 ( 1.212eV) + 0.4034877E-01 ( 1.098eV) + 0.3023045E-01 ( 0.823eV) + 0.2402833E-01 ( 0.654eV) + 0.1864188E-01 ( 0.507eV) + 0.1092564E-01 ( 0.297eV) + -0.2571623E-01 ( -0.700eV) + -0.3063927E-01 ( -0.834eV) + -0.5545377E-01 ( -1.509eV) + -0.6986164E-01 ( -1.901eV) + -0.7134783E-01 ( -1.941eV) + -0.7511579E-01 ( -2.044eV) + -0.8780856E-01 ( -2.389eV) + -0.1075421E+00 ( -2.926eV) + -0.1280471E+00 ( -3.484eV) + -0.1402247E+00 ( -3.816eV) + -0.1795713E+00 ( -4.886eV) + -0.1817947E+00 ( -4.947eV) + -0.1878468E+00 ( -5.112eV) + -0.1939193E+00 ( -5.277eV) + -0.3185592E+00 ( -8.669eV) + -0.3191107E+00 ( -8.684eV) + -0.4534738E+00 ( -12.340eV) + -0.4537063E+00 ( -12.346eV) + -0.4688859E+00 ( -12.759eV) + -0.4810347E+00 ( -13.090eV) + -0.5852322E+00 ( -15.925eV) + -0.5934176E+00 ( -16.148eV) + -0.5962743E+00 ( -16.226eV) + -0.5980279E+00 ( -16.273eV) + -0.6955777E+00 ( -18.928eV) + -0.6980614E+00 ( -18.995eV) + -0.8132381E+00 ( -22.130eV) + -0.8139811E+00 ( -22.150eV) + + Total PSPW energy : -0.2073060406E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599967E+01 + main loop : 0.665692E+02 + epilogue : 0.601521E-01 + total : 0.726291E+02 + cputime/step: 0.408400E+00 ( 163 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.525625E+00 0.322469E-02 + dot products : 0.165184E+02 0.101340E+00 + geodesic : 0.105019E+02 0.644285E-01 + ffm_dgemm : 0.288705E+01 0.177119E-01 + fmf_dgemm : 0.767697E+01 0.470980E-01 + m_diagonalize : 0.824840E-01 0.506037E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114933E+01 0.705110E-02 + local pseudopotentials : 0.109792E-02 0.673569E-05 + non-local pseudopotentials : 0.187643E+02 0.115118E+00 + hartree potentials : 0.328529E-01 0.201551E-03 + ion-ion interaction : 0.229275E+01 0.140660E-01 + structure factors : 0.405527E+00 0.248789E-02 + phase factors : 0.720024E-04 0.441733E-06 + masking and packing : 0.177146E+01 0.108678E-01 + queue fft : 0.250388E+02 0.153612E+00 + queue fft (serial) : 0.172335E+02 0.105727E+00 + queue fft (message passing): 0.679974E+01 0.417162E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:45:09 2011 <<< +warning: line search wanted E= -207.304672 found E= -207.295751 Flipped sign to alpha=-0.02 + + -------- + Step 44 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82799385 9.23184676 4.66876915 + 2 Si 14.0000 5.35033756 10.64258287 11.37897136 + 3 Si 14.0000 1.83180803 14.61615593 4.67117631 + 4 Si 14.0000 5.34652338 5.25827370 11.37656420 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32743685 17.51489346 16.04677764 + 7 Mg 12.0000 2.85089456 2.35953617 0.00096286 + 8 O 8.0000 1.30896471 13.86263408 1.88721428 + 9 O 8.0000 5.86936670 6.01179555 14.16052622 + 10 O 8.0000 4.14110210 10.81076133 1.80697558 + 11 O 8.0000 3.03722932 9.06366830 14.24076493 + 12 O 8.0000 1.30269143 8.48058876 1.88721428 + 13 O 8.0000 5.87563998 11.39384087 14.16052622 + 14 O 8.0000 0.62705887 16.51666733 5.58621847 + 15 O 8.0000 6.55127255 3.35776230 10.46152204 + 16 O 8.0000 3.48217812 15.90112547 5.60708053 + 17 O 8.0000 3.69615330 3.97330416 10.44065997 + 18 O 8.0000 1.89926619 12.18838530 5.59103279 + 19 O 8.0000 5.27906522 7.68604434 10.45670771 + 20 H 1.0000 4.39993937 11.21848491 3.25769132 + 21 H 1.0000 2.77839204 8.65594472 12.79004918 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.475 4.387 16.048 > + a= 5.742 b= 16.155 c= 16.702 + alpha= 74.773 beta= 86.719 gamma= 96.671 + omega= 1478.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:45:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986487063501 48.00000000000001 1.3512936499182615E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.155 0.000 > + a3=< 1.475 4.387 16.048 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.155 c= 16.702 + alpha= 74.773 beta= 86.719 gamma= 96.671 + omega= 1478.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3392 waves 3392 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99265192 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073062596E+03 -0.31378E-05 0.15599E-03 + 20 -0.2073062686E+03 -0.27417E-06 0.78314E-06 + 30 -0.2073062697E+03 -0.44097E-07 0.15151E-06 + 40 -0.2073062700E+03 -0.19579E-07 0.27151E-07 + 50 -0.2073062701E+03 -0.12133E-07 0.24526E-07 + 60 -0.2073062702E+03 -0.34938E-08 0.11395E-07 + 70 -0.2073062702E+03 -0.66485E-09 0.29544E-08 + 80 -0.2073062702E+03 -0.52326E-09 0.58436E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:46:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073062702E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1475288240E+02 ( -0.30735E+00/electron) + hartree energy : 0.1255627892E+03 ( 0.26159E+01/electron) + exc-corr energy : -0.5113033528E+02 ( -0.10652E+01/electron) + ion-ion energy : -0.8194687973E+02 ( -0.39022E+01/ion) + + kinetic (planewave) : 0.1452979910E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3434783240E+03 ( -0.71558E+01/electron) + V_nl (planewave) : -0.1611511391E+01 ( -0.33573E-01/electron) + V_Coul (planewave) : 0.2511255785E+03 ( 0.52318E+01/electron) + V_xc. (planewave) : -0.6608661642E+02 ( -0.13768E+01/electron) + Virial Coefficient : -0.1101535350E+01 + + orbital energies: + 0.2183579E+00 ( 5.942eV) + 0.1952837E+00 ( 5.314eV) + 0.1819829E+00 ( 4.952eV) + 0.1594617E+00 ( 4.339eV) + 0.1523040E+00 ( 4.144eV) + 0.1511205E+00 ( 4.112eV) + 0.1437562E+00 ( 3.912eV) + 0.1263207E+00 ( 3.437eV) + 0.1245478E+00 ( 3.389eV) + 0.1200691E+00 ( 3.267eV) + 0.8333524E-01 ( 2.268eV) + 0.7549240E-01 ( 2.054eV) + 0.6990523E-01 ( 1.902eV) + 0.5904499E-01 ( 1.607eV) + 0.4510581E-01 ( 1.227eV) + 0.4111011E-01 ( 1.119eV) + 0.3086729E-01 ( 0.840eV) + 0.2478926E-01 ( 0.675eV) + 0.1912804E-01 ( 0.521eV) + 0.1134093E-01 ( 0.309eV) + -0.2530718E-01 ( -0.689eV) + -0.3034484E-01 ( -0.826eV) + -0.5501129E-01 ( -1.497eV) + -0.6957316E-01 ( -1.893eV) + -0.7116496E-01 ( -1.937eV) + -0.7462464E-01 ( -2.031eV) + -0.8749910E-01 ( -2.381eV) + -0.1071851E+00 ( -2.917eV) + -0.1276259E+00 ( -3.473eV) + -0.1399548E+00 ( -3.808eV) + -0.1791316E+00 ( -4.874eV) + -0.1812540E+00 ( -4.932eV) + -0.1871976E+00 ( -5.094eV) + -0.1933520E+00 ( -5.261eV) + -0.3177262E+00 ( -8.646eV) + -0.3182705E+00 ( -8.661eV) + -0.4525932E+00 ( -12.316eV) + -0.4528088E+00 ( -12.322eV) + -0.4682204E+00 ( -12.741eV) + -0.4804151E+00 ( -13.073eV) + -0.5848564E+00 ( -15.915eV) + -0.5930523E+00 ( -16.138eV) + -0.5958376E+00 ( -16.214eV) + -0.5976706E+00 ( -16.264eV) + -0.6953595E+00 ( -18.922eV) + -0.6978716E+00 ( -18.990eV) + -0.8125576E+00 ( -22.111eV) + -0.8132992E+00 ( -22.131eV) + + Total PSPW energy : -0.2073062702E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52565 -0.01603 0.01305 ) + ( 0.04670 -0.01270 -0.07959 ) + ( 0.02709 -0.08805 0.03719 ) + =================================================== + |S| = 0.54339E+00 + pressure = -.167E+00 au + = -.491E+02 Mbar + = -.491E+04 GPa + = -.485E+08 atm + + + dE/da = -0.52751 + dE/db = -0.01270 + dE/dc = 0.01598 + dE/dalpha = 1.42836 + dE/dbeta = -0.16164 + dE/dgamma = 0.12814 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.603092E+01 + main loop : 0.750442E+02 + epilogue : 0.619860E-01 + total : 0.811371E+02 + cputime/step: 0.452073E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.611350E+00 0.368283E-02 + dot products : 0.167363E+02 0.100821E+00 + geodesic : 0.102858E+02 0.619626E-01 + ffm_dgemm : 0.275431E+01 0.165922E-01 + fmf_dgemm : 0.754905E+01 0.454762E-01 + m_diagonalize : 0.830436E-01 0.500263E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117086E+01 0.705337E-02 + local pseudopotentials : 0.805187E-02 0.485053E-04 + non-local pseudopotentials : 0.196315E+02 0.118262E+00 + hartree potentials : 0.317564E-01 0.191304E-03 + ion-ion interaction : 0.319377E+01 0.192396E-01 + structure factors : 0.441303E+00 0.265845E-02 + phase factors : 0.700951E-04 0.422259E-06 + masking and packing : 0.179268E+01 0.107993E-01 + queue fft : 0.252956E+02 0.152383E+00 + queue fft (serial) : 0.175238E+02 0.105565E+00 + queue fft (message passing): 0.678508E+01 0.408740E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:46:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 44 -207.30627023 -3.3D-03 1.42836 0.18500 0.00070 0.00552 13094.4 + ok + + Limiting step in negative mode 1 eval=-4.1D+00 grad= 1.4D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-2.1D-01 grad= 4.0D-02 step=-9.0D-02 + Restricting large step in mode 3 eval= 1.5D-03 step=-2.5D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.46 + Restricting overall step due to uphill motion. alpha= 0.33 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:46:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99783643827031 48.00000000000000 2.1635617296880127E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.055 0.000 > + a3=< 1.508 4.884 15.875 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.046 0.391 -0.125 > + b3=< 0.000 0.000 0.396 > + lattice: a= 5.743 b= 16.055 c= 16.677 + alpha= 72.973 beta= 86.799 gamma= 96.660 + omega= 1453.7 + + density cutoff= 21.000 fft= 14x 32x 36( 3312 waves 3312 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3312 waves 3312 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01026275 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:46:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072126063E+03 -0.25683E-03 0.14636E-01 + 20 -0.2072133982E+03 -0.29220E-04 0.83898E-04 + 30 -0.2072135310E+03 -0.60970E-05 0.17943E-04 + 40 -0.2072135822E+03 -0.50223E-05 0.81656E-05 + 50 -0.2072136209E+03 -0.23509E-05 0.99574E-05 + 60 -0.2072136326E+03 -0.58325E-06 0.22553E-05 + 70 -0.2072136354E+03 -0.12984E-06 0.27102E-06 + 80 -0.2072136361E+03 -0.43124E-07 0.34593E-07 + 90 -0.2072136364E+03 -0.18814E-07 0.23807E-07 + 100 -0.2072136364E+03 -0.34115E-08 0.74432E-08 + 110 -0.2072136365E+03 -0.82704E-09 0.63294E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072136365E+03 ( -0.98673E+01/ion) + total orbital energy: -0.1425845867E+02 ( -0.29705E+00/electron) + hartree energy : 0.1238356418E+03 ( 0.25799E+01/electron) + exc-corr energy : -0.5120276073E+02 ( -0.10667E+01/electron) + ion-ion energy : -0.8409453654E+02 ( -0.40045E+01/ion) + + kinetic (planewave) : 0.1454513966E+03 ( 0.30302E+01/electron) + V_local (planewave) : -0.3397066145E+03 ( -0.70772E+01/electron) + V_nl (planewave) : -0.1496763108E+01 ( -0.31183E-01/electron) + V_Coul (planewave) : 0.2476712836E+03 ( 0.51598E+01/electron) + V_xc. (planewave) : -0.6617776126E+02 ( -0.13787E+01/electron) + Virial Coefficient : -0.1098029026E+01 + + orbital energies: + 0.2265908E+00 ( 6.166eV) + 0.2038229E+00 ( 5.546eV) + 0.1913304E+00 ( 5.206eV) + 0.1678948E+00 ( 4.569eV) + 0.1596626E+00 ( 4.345eV) + 0.1586974E+00 ( 4.318eV) + 0.1521657E+00 ( 4.141eV) + 0.1351387E+00 ( 3.677eV) + 0.1313100E+00 ( 3.573eV) + 0.1272117E+00 ( 3.462eV) + 0.8777378E-01 ( 2.388eV) + 0.7866764E-01 ( 2.141eV) + 0.7523876E-01 ( 2.047eV) + 0.6832942E-01 ( 1.859eV) + 0.5031984E-01 ( 1.369eV) + 0.4628043E-01 ( 1.259eV) + 0.3592480E-01 ( 0.978eV) + 0.3164529E-01 ( 0.861eV) + 0.2406959E-01 ( 0.655eV) + 0.1547853E-01 ( 0.421eV) + -0.2427477E-01 ( -0.661eV) + -0.2914574E-01 ( -0.793eV) + -0.5080748E-01 ( -1.383eV) + -0.6694484E-01 ( -1.822eV) + -0.6746387E-01 ( -1.836eV) + -0.7232028E-01 ( -1.968eV) + -0.8281752E-01 ( -2.254eV) + -0.1035881E+00 ( -2.819eV) + -0.1235904E+00 ( -3.363eV) + -0.1370757E+00 ( -3.730eV) + -0.1746496E+00 ( -4.752eV) + -0.1778846E+00 ( -4.841eV) + -0.1828529E+00 ( -4.976eV) + -0.1865573E+00 ( -5.077eV) + -0.3113550E+00 ( -8.472eV) + -0.3119319E+00 ( -8.488eV) + -0.4447848E+00 ( -12.103eV) + -0.4449877E+00 ( -12.109eV) + -0.4599321E+00 ( -12.515eV) + -0.4724635E+00 ( -12.856eV) + -0.5807255E+00 ( -15.802eV) + -0.5897276E+00 ( -16.047eV) + -0.5954724E+00 ( -16.204eV) + -0.5976753E+00 ( -16.264eV) + -0.6954756E+00 ( -18.925eV) + -0.6982756E+00 ( -19.001eV) + -0.8066390E+00 ( -21.950eV) + -0.8073632E+00 ( -21.970eV) + + Total PSPW energy : -0.2072136365E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.539538E+01 + main loop : 0.931865E+02 + epilogue : 0.563030E-01 + total : 0.986382E+02 + cputime/step: 0.386666E+00 ( 241 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.702207E+00 0.291372E-02 + dot products : 0.247320E+02 0.102623E+00 + geodesic : 0.172966E+02 0.717703E-01 + ffm_dgemm : 0.415816E+01 0.172538E-01 + fmf_dgemm : 0.111152E+02 0.461213E-01 + m_diagonalize : 0.123794E+00 0.513666E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.151120E+01 0.627053E-02 + local pseudopotentials : 0.110888E-02 0.460118E-05 + non-local pseudopotentials : 0.264328E+02 0.109680E+00 + hartree potentials : 0.479858E-01 0.199111E-03 + ion-ion interaction : 0.315522E+01 0.130922E-01 + structure factors : 0.556150E+00 0.230768E-02 + phase factors : 0.741482E-04 0.307669E-06 + masking and packing : 0.222159E+01 0.921821E-02 + queue fft : 0.324598E+02 0.134688E+00 + queue fft (serial) : 0.226388E+02 0.939369E-01 + queue fft (message passing): 0.849941E+01 0.352673E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:08 2011 <<< + Line search: + step= 0.33 grad=-1.4D-01 hess= 1.3D+00 energy= -207.213636 mode=bracket + new step= 0.05 predicted energy= -207.309901 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988205624851 48.00000000000000 1.1794375149065672E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.139 0.000 > + a3=< 1.481 4.468 16.021 > + reciprocal: b1=< 1.102 0.000 -0.102 > + b2=< 0.046 0.389 -0.113 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.139 c= 16.698 + alpha= 74.480 beta= 86.732 gamma= 96.669 + omega= 1474.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3381 waves 3381 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3381 waves 3381 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99546022 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072949751E+03 -0.19370E-03 0.11768E-01 + 20 -0.2072955580E+03 -0.21969E-04 0.60321E-04 + 30 -0.2072956638E+03 -0.52423E-05 0.15675E-04 + 40 -0.2072957126E+03 -0.50747E-05 0.93522E-05 + 50 -0.2072957489E+03 -0.19157E-05 0.94414E-05 + 60 -0.2072957572E+03 -0.34831E-06 0.13725E-05 + 70 -0.2072957587E+03 -0.66678E-07 0.13037E-06 + 80 -0.2072957590E+03 -0.13399E-07 0.13183E-07 + 90 -0.2072957591E+03 -0.60420E-08 0.87316E-08 + 100 -0.2072957591E+03 -0.16847E-08 0.41813E-08 + 110 -0.2072957591E+03 -0.92606E-09 0.20864E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072957591E+03 ( -0.98712E+01/ion) + total orbital energy: -0.1467876617E+02 ( -0.30581E+00/electron) + hartree energy : 0.1252789216E+03 ( 0.26100E+01/electron) + exc-corr energy : -0.5114269993E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8229761413E+02 ( -0.39189E+01/ion) + + kinetic (planewave) : 0.1453323743E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3428641276E+03 ( -0.71430E+01/electron) + V_nl (planewave) : -0.1602613384E+01 ( -0.33388E-01/electron) + V_Coul (planewave) : 0.2505578432E+03 ( 0.52200E+01/electron) + V_xc. (planewave) : -0.6610224273E+02 ( -0.13771E+01/electron) + Virial Coefficient : -0.1101001351E+01 + + orbital energies: + 0.2199003E+00 ( 5.984eV) + 0.1968613E+00 ( 5.357eV) + 0.1835401E+00 ( 4.994eV) + 0.1609484E+00 ( 4.380eV) + 0.1538706E+00 ( 4.187eV) + 0.1527106E+00 ( 4.155eV) + 0.1444711E+00 ( 3.931eV) + 0.1273219E+00 ( 3.465eV) + 0.1253361E+00 ( 3.411eV) + 0.1209063E+00 ( 3.290eV) + 0.8400336E-01 ( 2.286eV) + 0.7593169E-01 ( 2.066eV) + 0.7060360E-01 ( 1.921eV) + 0.6069071E-01 ( 1.651eV) + 0.4590825E-01 ( 1.249eV) + 0.4196726E-01 ( 1.142eV) + 0.3166368E-01 ( 0.862eV) + 0.2594151E-01 ( 0.706eV) + 0.1959858E-01 ( 0.533eV) + 0.1174995E-01 ( 0.320eV) + -0.2540725E-01 ( -0.691eV) + -0.3029795E-01 ( -0.824eV) + -0.5447769E-01 ( -1.482eV) + -0.6931107E-01 ( -1.886eV) + -0.7091227E-01 ( -1.930eV) + -0.7388716E-01 ( -2.011eV) + -0.8693499E-01 ( -2.366eV) + -0.1066007E+00 ( -2.901eV) + -0.1266859E+00 ( -3.447eV) + -0.1393698E+00 ( -3.792eV) + -0.1785135E+00 ( -4.858eV) + -0.1805280E+00 ( -4.912eV) + -0.1866617E+00 ( -5.079eV) + -0.1926698E+00 ( -5.243eV) + -0.3169292E+00 ( -8.624eV) + -0.3174952E+00 ( -8.640eV) + -0.4514887E+00 ( -12.286eV) + -0.4517024E+00 ( -12.292eV) + -0.4669938E+00 ( -12.708eV) + -0.4792444E+00 ( -13.041eV) + -0.5840825E+00 ( -15.894eV) + -0.5924100E+00 ( -16.120eV) + -0.5957365E+00 ( -16.211eV) + -0.5976166E+00 ( -16.262eV) + -0.6953085E+00 ( -18.920eV) + -0.6978656E+00 ( -18.990eV) + -0.8117220E+00 ( -22.088eV) + -0.8124550E+00 ( -22.108eV) + + Total PSPW energy : -0.2072957591E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.604782E+01 + main loop : 0.969202E+02 + epilogue : 0.630829E-01 + total : 0.103031E+03 + cputime/step: 0.402159E+00 ( 241 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.778405E+00 0.322990E-02 + dot products : 0.243367E+02 0.100982E+00 + geodesic : 0.167756E+02 0.696083E-01 + ffm_dgemm : 0.407545E+01 0.169106E-01 + fmf_dgemm : 0.109059E+02 0.452526E-01 + m_diagonalize : 0.120332E+00 0.499304E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170010E+01 0.705437E-02 + local pseudopotentials : 0.115705E-02 0.480102E-05 + non-local pseudopotentials : 0.261075E+02 0.108330E+00 + hartree potentials : 0.458689E-01 0.190327E-03 + ion-ion interaction : 0.315413E+01 0.130877E-01 + structure factors : 0.569975E+00 0.236504E-02 + phase factors : 0.681877E-04 0.282937E-06 + masking and packing : 0.251516E+01 0.104363E-01 + queue fft : 0.365617E+02 0.151708E+00 + queue fft (serial) : 0.255282E+02 0.105926E+00 + queue fft (message passing): 0.962670E+01 0.399448E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996446707900 48.00000000000001 3.5532921003778029E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.151 0.000 > + a3=< 1.477 4.407 16.041 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.111 > + b3=< 0.000 0.000 0.392 > + lattice: a= 5.742 b= 16.151 c= 16.701 + alpha= 74.700 beta= 86.723 gamma= 96.670 + omega= 1477.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3389 waves 3389 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99335190 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073032191E+03 -0.50557E-05 0.23813E-03 + 20 -0.2073032340E+03 -0.50496E-06 0.17576E-05 + 30 -0.2073032361E+03 -0.72006E-07 0.34118E-06 + 40 -0.2073032364E+03 -0.17750E-07 0.27665E-07 + 50 -0.2073032366E+03 -0.98286E-08 0.12993E-07 + 60 -0.2073032366E+03 -0.18193E-08 0.66063E-08 + 70 -0.2073032366E+03 -0.94020E-09 0.35152E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:50:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073032366E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1473257182E+02 ( -0.30693E+00/electron) + hartree energy : 0.1254931536E+03 ( 0.26144E+01/electron) + exc-corr energy : -0.5113345956E+02 ( -0.10653E+01/electron) + ion-ion energy : -0.8203461729E+02 ( -0.39064E+01/ion) + + kinetic (planewave) : 0.1453056774E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3433257406E+03 ( -0.71526E+01/electron) + V_nl (planewave) : -0.1608250207E+01 ( -0.33505E-01/electron) + V_Coul (planewave) : 0.2509863072E+03 ( 0.52289E+01/electron) + V_xc. (planewave) : -0.6609056562E+02 ( -0.13769E+01/electron) + Virial Coefficient : -0.1101390201E+01 + + orbital energies: + 0.2186649E+00 ( 5.950eV) + 0.1957275E+00 ( 5.326eV) + 0.1823708E+00 ( 4.963eV) + 0.1597947E+00 ( 4.348eV) + 0.1526370E+00 ( 4.153eV) + 0.1513315E+00 ( 4.118eV) + 0.1440791E+00 ( 3.921eV) + 0.1266485E+00 ( 3.446eV) + 0.1248205E+00 ( 3.397eV) + 0.1203542E+00 ( 3.275eV) + 0.8348718E-01 ( 2.272eV) + 0.7556724E-01 ( 2.056eV) + 0.7013217E-01 ( 1.908eV) + 0.5945856E-01 ( 1.618eV) + 0.4528730E-01 ( 1.232eV) + 0.4135247E-01 ( 1.125eV) + 0.3109712E-01 ( 0.846eV) + 0.2507445E-01 ( 0.682eV) + 0.1929083E-01 ( 0.525eV) + 0.1150454E-01 ( 0.313eV) + -0.2531448E-01 ( -0.689eV) + -0.3034669E-01 ( -0.826eV) + -0.5480900E-01 ( -1.491eV) + -0.6953249E-01 ( -1.892eV) + -0.7114297E-01 ( -1.936eV) + -0.7439645E-01 ( -2.024eV) + -0.8732581E-01 ( -2.376eV) + -0.1070012E+00 ( -2.912eV) + -0.1274102E+00 ( -3.467eV) + -0.1397940E+00 ( -3.804eV) + -0.1789571E+00 ( -4.870eV) + -0.1810427E+00 ( -4.926eV) + -0.1870102E+00 ( -5.089eV) + -0.1931423E+00 ( -5.256eV) + -0.3174378E+00 ( -8.638eV) + -0.3179583E+00 ( -8.652eV) + -0.4522645E+00 ( -12.307eV) + -0.4524800E+00 ( -12.313eV) + -0.4678914E+00 ( -12.732eV) + -0.4800995E+00 ( -13.064eV) + -0.5847143E+00 ( -15.911eV) + -0.5929288E+00 ( -16.135eV) + -0.5957777E+00 ( -16.212eV) + -0.5976321E+00 ( -16.263eV) + -0.6953461E+00 ( -18.921eV) + -0.6978773E+00 ( -18.990eV) + -0.8122955E+00 ( -22.104eV) + -0.8130377E+00 ( -22.124eV) + + Total PSPW energy : -0.2073032366E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599064E+01 + main loop : 0.574351E+02 + epilogue : 0.611169E-01 + total : 0.634869E+02 + cputime/step: 0.393391E+00 ( 146 evalulations, 64 linesearches) + + +Time spent doing total step + FFTs : 0.475387E+00 0.325608E-02 + dot products : 0.138869E+02 0.951159E-01 + geodesic : 0.887765E+01 0.608058E-01 + ffm_dgemm : 0.252101E+01 0.172672E-01 + fmf_dgemm : 0.667661E+01 0.457302E-01 + m_diagonalize : 0.747101E-01 0.511713E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102974E+01 0.705303E-02 + local pseudopotentials : 0.108600E-02 0.743833E-05 + non-local pseudopotentials : 0.157696E+02 0.108011E+00 + hartree potentials : 0.278902E-01 0.191029E-03 + ion-ion interaction : 0.200708E+01 0.137471E-01 + structure factors : 0.357671E+00 0.244980E-02 + phase factors : 0.751019E-04 0.514396E-06 + masking and packing : 0.151363E+01 0.103673E-01 + queue fft : 0.220223E+02 0.150838E+00 + queue fft (serial) : 0.154374E+02 0.105736E+00 + queue fft (message passing): 0.573793E+01 0.393009E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:50:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:50:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.159 0.000 > + a3=< 1.474 4.366 16.054 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.159 c= 16.703 + alpha= 74.846 beta= 86.716 gamma= 96.671 + omega= 1479.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99195335 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:51:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073067670E+03 -0.19135E-05 0.10180E-03 + 20 -0.2073067727E+03 -0.20123E-06 0.54159E-06 + 30 -0.2073067737E+03 -0.53042E-07 0.13804E-06 + 40 -0.2073067742E+03 -0.47293E-07 0.70050E-07 + 50 -0.2073067745E+03 -0.15237E-07 0.72793E-07 + 60 -0.2073067746E+03 -0.23678E-08 0.91738E-08 + 70 -0.2073067746E+03 -0.89845E-09 0.69092E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:52:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073067746E+03 ( -0.98718E+01/ion) + total orbital energy: -0.1477325444E+02 ( -0.30778E+00/electron) + hartree energy : 0.1256296694E+03 ( 0.26173E+01/electron) + exc-corr energy : -0.5112660900E+02 ( -0.10651E+01/electron) + ion-ion energy : -0.8185910615E+02 ( -0.38981E+01/ion) + + kinetic (planewave) : 0.1452830589E+03 ( 0.30267E+01/electron) + V_local (planewave) : -0.3436230834E+03 ( -0.71588E+01/electron) + V_nl (planewave) : -0.1610704329E+01 ( -0.33556E-01/electron) + V_Coul (planewave) : 0.2512593389E+03 ( 0.52346E+01/electron) + V_xc. (planewave) : -0.6608186448E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101686009E+01 + + orbital energies: + 0.2180837E+00 ( 5.934eV) + 0.1949670E+00 ( 5.305eV) + 0.1816883E+00 ( 4.944eV) + 0.1592149E+00 ( 4.332eV) + 0.1520983E+00 ( 4.139eV) + 0.1508941E+00 ( 4.106eV) + 0.1435023E+00 ( 3.905eV) + 0.1260064E+00 ( 3.429eV) + 0.1242171E+00 ( 3.380eV) + 0.1197414E+00 ( 3.258eV) + 0.8314696E-01 ( 2.263eV) + 0.7535299E-01 ( 2.050eV) + 0.6975713E-01 ( 1.898eV) + 0.5873139E-01 ( 1.598eV) + 0.4492462E-01 ( 1.222eV) + 0.4084810E-01 ( 1.112eV) + 0.3064147E-01 ( 0.834eV) + 0.2451127E-01 ( 0.667eV) + 0.1900238E-01 ( 0.517eV) + 0.1113496E-01 ( 0.303eV) + -0.2552607E-01 ( -0.695eV) + -0.3055436E-01 ( -0.831eV) + -0.5510534E-01 ( -1.500eV) + -0.6966476E-01 ( -1.896eV) + -0.7118820E-01 ( -1.937eV) + -0.7476882E-01 ( -2.035eV) + -0.8766348E-01 ( -2.385eV) + -0.1072805E+00 ( -2.919eV) + -0.1277707E+00 ( -3.477eV) + -0.1400843E+00 ( -3.812eV) + -0.1793181E+00 ( -4.880eV) + -0.1814624E+00 ( -4.938eV) + -0.1873711E+00 ( -5.099eV) + -0.1935647E+00 ( -5.267eV) + -0.3180525E+00 ( -8.655eV) + -0.3186005E+00 ( -8.670eV) + -0.4529806E+00 ( -12.326eV) + -0.4531972E+00 ( -12.332eV) + -0.4685510E+00 ( -12.750eV) + -0.4807358E+00 ( -13.082eV) + -0.5850386E+00 ( -15.920eV) + -0.5932059E+00 ( -16.142eV) + -0.5959056E+00 ( -16.216eV) + -0.5977215E+00 ( -16.265eV) + -0.6954031E+00 ( -18.923eV) + -0.6979044E+00 ( -18.991eV) + -0.8128649E+00 ( -22.119eV) + -0.8136075E+00 ( -22.140eV) + + Total PSPW energy : -0.2073067746E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.594398E+01 + main loop : 0.605787E+02 + epilogue : 0.609901E-01 + total : 0.665837E+02 + cputime/step: 0.401183E+00 ( 151 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.487236E+00 0.322673E-02 + dot products : 0.152226E+02 0.100812E+00 + geodesic : 0.983283E+01 0.651181E-01 + ffm_dgemm : 0.256695E+01 0.169997E-01 + fmf_dgemm : 0.670859E+01 0.444278E-01 + m_diagonalize : 0.764270E-01 0.506139E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106557E+01 0.705674E-02 + local pseudopotentials : 0.109196E-02 0.723150E-05 + non-local pseudopotentials : 0.165972E+02 0.109915E+00 + hartree potentials : 0.287178E-01 0.190184E-03 + ion-ion interaction : 0.200718E+01 0.132926E-01 + structure factors : 0.368918E+00 0.244316E-02 + phase factors : 0.672340E-04 0.445259E-06 + masking and packing : 0.158935E+01 0.105255E-01 + queue fft : 0.229747E+02 0.152150E+00 + queue fft (serial) : 0.159912E+02 0.105902E+00 + queue fft (message passing): 0.610791E+01 0.404497E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:02 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994133321275 48.00000000000001 5.8666787246863805E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.167 0.000 > + a3=< 1.471 4.326 16.068 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.109 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.167 c= 16.705 + alpha= 74.993 beta= 86.710 gamma= 96.672 + omega= 1481.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3396 waves 3396 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99056045 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073056928E+03 -0.18011E-05 0.98888E-04 + 20 -0.2073056975E+03 -0.12333E-06 0.33677E-06 + 30 -0.2073056981E+03 -0.24039E-07 0.46173E-07 + 40 -0.2073056982E+03 -0.14767E-07 0.20472E-07 + 50 -0.2073056983E+03 -0.80788E-08 0.21588E-07 + 60 -0.2073056984E+03 -0.13172E-08 0.37950E-08 + 70 -0.2073056984E+03 -0.87908E-09 0.96683E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:53:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073056984E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1481422671E+02 ( -0.30863E+00/electron) + hartree energy : 0.1257610646E+03 ( 0.26200E+01/electron) + exc-corr energy : -0.5111867263E+02 ( -0.10650E+01/electron) + ion-ion energy : -0.8168345073E+02 ( -0.38897E+01/ion) + + kinetic (planewave) : 0.1452463132E+03 ( 0.30260E+01/electron) + V_local (planewave) : -0.3439070971E+03 ( -0.71647E+01/electron) + V_nl (planewave) : -0.1603855717E+01 ( -0.33414E-01/electron) + V_Coul (planewave) : 0.2515221291E+03 ( 0.52400E+01/electron) + V_xc. (planewave) : -0.6607171625E+02 ( -0.13765E+01/electron) + Virial Coefficient : -0.1101993823E+01 + + orbital energies: + 0.2174875E+00 ( 5.918eV) + 0.1943530E+00 ( 5.289eV) + 0.1810539E+00 ( 4.927eV) + 0.1586875E+00 ( 4.318eV) + 0.1515351E+00 ( 4.124eV) + 0.1503324E+00 ( 4.091eV) + 0.1431525E+00 ( 3.895eV) + 0.1254672E+00 ( 3.414eV) + 0.1238127E+00 ( 3.369eV) + 0.1191793E+00 ( 3.243eV) + 0.8278742E-01 ( 2.253eV) + 0.7502134E-01 ( 2.041eV) + 0.6934247E-01 ( 1.887eV) + 0.5804263E-01 ( 1.579eV) + 0.4458134E-01 ( 1.213eV) + 0.4038736E-01 ( 1.099eV) + 0.3024788E-01 ( 0.823eV) + 0.2398130E-01 ( 0.653eV) + 0.1874769E-01 ( 0.510eV) + 0.1089828E-01 ( 0.297eV) + -0.2577355E-01 ( -0.701eV) + -0.3071123E-01 ( -0.836eV) + -0.5547091E-01 ( -1.509eV) + -0.6992990E-01 ( -1.903eV) + -0.7138468E-01 ( -1.942eV) + -0.7516156E-01 ( -2.045eV) + -0.8796764E-01 ( -2.394eV) + -0.1076544E+00 ( -2.929eV) + -0.1281570E+00 ( -3.487eV) + -0.1403927E+00 ( -3.820eV) + -0.1796848E+00 ( -4.890eV) + -0.1817874E+00 ( -4.947eV) + -0.1877109E+00 ( -5.108eV) + -0.1939010E+00 ( -5.276eV) + -0.3188056E+00 ( -8.675eV) + -0.3193574E+00 ( -8.690eV) + -0.4537071E+00 ( -12.346eV) + -0.4539407E+00 ( -12.352eV) + -0.4691568E+00 ( -12.767eV) + -0.4813233E+00 ( -13.098eV) + -0.5854661E+00 ( -15.931eV) + -0.5935575E+00 ( -16.152eV) + -0.5960454E+00 ( -16.219eV) + -0.5978534E+00 ( -16.269eV) + -0.6955695E+00 ( -18.928eV) + -0.6980481E+00 ( -18.995eV) + -0.8134746E+00 ( -22.136eV) + -0.8142191E+00 ( -22.156eV) + + Total PSPW energy : -0.2073056984E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599502E+01 + main loop : 0.590513E+02 + epilogue : 0.598121E-01 + total : 0.651062E+02 + cputime/step: 0.404461E+00 ( 146 evalulations, 63 linesearches) + + +Time spent doing total step + FFTs : 0.472629E+00 0.323718E-02 + dot products : 0.145715E+02 0.998045E-01 + geodesic : 0.910338E+01 0.623519E-01 + ffm_dgemm : 0.251383E+01 0.172180E-01 + fmf_dgemm : 0.679353E+01 0.465310E-01 + m_diagonalize : 0.740409E-01 0.507129E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102986E+01 0.705386E-02 + local pseudopotentials : 0.107503E-02 0.736321E-05 + non-local pseudopotentials : 0.167405E+02 0.114661E+00 + hartree potentials : 0.294013E-01 0.201379E-03 + ion-ion interaction : 0.200791E+01 0.137528E-01 + structure factors : 0.357296E+00 0.244724E-02 + phase factors : 0.679493E-04 0.465406E-06 + masking and packing : 0.157985E+01 0.108209E-01 + queue fft : 0.223634E+02 0.153174E+00 + queue fft (serial) : 0.154460E+02 0.105795E+00 + queue fft (message passing): 0.601835E+01 0.412215E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:53:07 2011 <<< +warning: line search wanted E= -207.309901 found E= -207.295759 Flipped sign to alpha=-0.01 + + -------- + Step 45 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.82759590 9.22796824 4.67071713 + 2 Si 14.0000 5.34936193 10.63016391 11.38371909 + 3 Si 14.0000 1.83140986 14.61363035 4.67312529 + 4 Si 14.0000 5.34554797 5.24450179 11.38131092 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.32608158 17.49793793 16.05347295 + 7 Mg 12.0000 2.85087625 2.36019421 0.00096327 + 8 O 8.0000 1.30880020 13.86363085 1.88800170 + 9 O 8.0000 5.86815763 5.99450129 14.16643452 + 10 O 8.0000 4.14092611 10.81116143 1.80772952 + 11 O 8.0000 3.03603172 9.04697071 14.24670670 + 12 O 8.0000 1.30252696 8.48022988 1.88800170 + 13 O 8.0000 5.87443087 11.37790226 14.16643452 + 14 O 8.0000 0.62659269 16.51336888 5.58854925 + 15 O 8.0000 6.55036514 3.34476326 10.46588697 + 16 O 8.0000 3.48169196 15.89770924 5.60942001 + 17 O 8.0000 3.69526587 3.96042290 10.44501620 + 18 O 8.0000 1.89879148 12.18401933 5.59336558 + 19 O 8.0000 5.27816635 7.67411281 10.46107064 + 20 H 1.0000 4.39964171 11.21705301 3.25905055 + 21 H 1.0000 2.77731612 8.64107913 12.79538566 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.159 0.000 > + a3=< 1.474 4.366 16.054 > + a= 5.742 b= 16.159 c= 16.703 + alpha= 74.846 beta= 86.716 gamma= 96.671 + omega= 1479.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.391 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:53:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990291033007 48.00000000000002 9.7089669928607236E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.159 0.000 > + a3=< 1.474 4.366 16.054 > + reciprocal: b1=< 1.102 0.000 -0.101 > + b2=< 0.045 0.389 -0.110 > + b3=< 0.000 0.000 0.391 > + lattice: a= 5.742 b= 16.159 c= 16.703 + alpha= 74.846 beta= 86.716 gamma= 96.671 + omega= 1479.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3394 waves 3394 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99195335 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:53:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073067691E+03 -0.17843E-05 0.94519E-04 + 20 -0.2073067737E+03 -0.12154E-06 0.33631E-06 + 30 -0.2073067743E+03 -0.23775E-07 0.46900E-07 + 40 -0.2073067744E+03 -0.13269E-07 0.18760E-07 + 50 -0.2073067745E+03 -0.75128E-08 0.17776E-07 + 60 -0.2073067746E+03 -0.14937E-08 0.39925E-08 + 70 -0.2073067746E+03 -0.91553E-09 0.20209E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073067746E+03 ( -0.98718E+01/ion) + total orbital energy: -0.1477312430E+02 ( -0.30777E+00/electron) + hartree energy : 0.1256298049E+03 ( 0.26173E+01/electron) + exc-corr energy : -0.5112662538E+02 ( -0.10651E+01/electron) + ion-ion energy : -0.8185910615E+02 ( -0.38981E+01/ion) + + kinetic (planewave) : 0.1452831338E+03 ( 0.30267E+01/electron) + V_local (planewave) : -0.3436232446E+03 ( -0.71588E+01/electron) + V_nl (planewave) : -0.1610737163E+01 ( -0.33557E-01/electron) + V_Coul (planewave) : 0.2512596098E+03 ( 0.52346E+01/electron) + V_xc. (planewave) : -0.6608188618E+02 ( -0.13767E+01/electron) + Virial Coefficient : -0.1101685061E+01 + + orbital energies: + 0.2180830E+00 ( 5.934eV) + 0.1949638E+00 ( 5.305eV) + 0.1816875E+00 ( 4.944eV) + 0.1592154E+00 ( 4.333eV) + 0.1521051E+00 ( 4.139eV) + 0.1508992E+00 ( 4.106eV) + 0.1434998E+00 ( 3.905eV) + 0.1260034E+00 ( 3.429eV) + 0.1242234E+00 ( 3.380eV) + 0.1197476E+00 ( 3.259eV) + 0.8314686E-01 ( 2.263eV) + 0.7535249E-01 ( 2.050eV) + 0.6975690E-01 ( 1.898eV) + 0.5872775E-01 ( 1.598eV) + 0.4492456E-01 ( 1.222eV) + 0.4084777E-01 ( 1.112eV) + 0.3064088E-01 ( 0.834eV) + 0.2450997E-01 ( 0.667eV) + 0.1900140E-01 ( 0.517eV) + 0.1113294E-01 ( 0.303eV) + -0.2552534E-01 ( -0.695eV) + -0.3055386E-01 ( -0.831eV) + -0.5510484E-01 ( -1.499eV) + -0.6966386E-01 ( -1.896eV) + -0.7118752E-01 ( -1.937eV) + -0.7476752E-01 ( -2.035eV) + -0.8765989E-01 ( -2.385eV) + -0.1072776E+00 ( -2.919eV) + -0.1277676E+00 ( -3.477eV) + -0.1400805E+00 ( -3.812eV) + -0.1793161E+00 ( -4.879eV) + -0.1814610E+00 ( -4.938eV) + -0.1873707E+00 ( -5.099eV) + -0.1935645E+00 ( -5.267eV) + -0.3180449E+00 ( -8.655eV) + -0.3185929E+00 ( -8.669eV) + -0.4529729E+00 ( -12.326eV) + -0.4531895E+00 ( -12.332eV) + -0.4685533E+00 ( -12.750eV) + -0.4807382E+00 ( -13.082eV) + -0.5850387E+00 ( -15.920eV) + -0.5932062E+00 ( -16.142eV) + -0.5959064E+00 ( -16.216eV) + -0.5977222E+00 ( -16.265eV) + -0.6954033E+00 ( -18.923eV) + -0.6979046E+00 ( -18.991eV) + -0.8128577E+00 ( -22.119eV) + -0.8136002E+00 ( -22.139eV) + + Total PSPW energy : -0.2073067746E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.52555 -0.01606 0.01331 ) + ( 0.04692 -0.01157 -0.08033 ) + ( 0.02783 -0.08873 0.03726 ) + =================================================== + |S| = 0.54356E+00 + pressure = -.167E+00 au + = -.490E+02 Mbar + = -.490E+04 GPa + = -.484E+08 atm + + + dE/da = -0.52744 + dE/db = -0.01157 + dE/dc = 0.01599 + dE/dalpha = 1.43983 + dE/dbeta = -0.16597 + dE/dgamma = 0.12781 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598007E+01 + main loop : 0.670680E+02 + epilogue : 0.606370E-01 + total : 0.731088E+02 + cputime/step: 0.456245E+00 ( 147 evalulations, 64 linesearches) + + +Time spent doing total step + FFTs : 0.552457E+00 0.375821E-02 + dot products : 0.153566E+02 0.104467E+00 + geodesic : 0.903890E+01 0.614891E-01 + ffm_dgemm : 0.252091E+01 0.171490E-01 + fmf_dgemm : 0.653006E+01 0.444222E-01 + m_diagonalize : 0.750043E-01 0.510234E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.103748E+01 0.705767E-02 + local pseudopotentials : 0.800419E-02 0.544503E-04 + non-local pseudopotentials : 0.172054E+02 0.117044E+00 + hartree potentials : 0.279021E-01 0.189810E-03 + ion-ion interaction : 0.290747E+01 0.197787E-01 + structure factors : 0.391033E+00 0.266009E-02 + phase factors : 0.689030E-04 0.468728E-06 + masking and packing : 0.156600E+01 0.106531E-01 + queue fft : 0.223656E+02 0.152147E+00 + queue fft (serial) : 0.155696E+02 0.105916E+00 + queue fft (message passing): 0.594659E+01 0.404530E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:20 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 45 -207.30677456 -5.0D-04 1.43983 0.18633 0.00053 0.00407 13564.4 + ok + + Taking step in negative mode 1 eval=-2.0D-01 grad= 1.3D-02 step=-6.5D-02 + Restricting large step in mode 2 eval= 6.7D-02 step= 3.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.20 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99838682845783 48.00000000000000 1.6131715421678905E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.220 0.000 > + a3=< 1.542 5.061 15.828 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.220 c= 16.689 + alpha= 72.346 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00505980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:54:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073128646E+03 -0.42261E-03 0.20843E-01 + 20 -0.2073141187E+03 -0.42185E-04 0.10514E-03 + 30 -0.2073143120E+03 -0.93003E-05 0.25757E-04 + 40 -0.2073143892E+03 -0.81185E-05 0.12624E-04 + 50 -0.2073144564E+03 -0.40176E-05 0.17164E-04 + 60 -0.2073144749E+03 -0.84305E-06 0.31919E-05 + 70 -0.2073144788E+03 -0.14588E-06 0.47260E-06 + 80 -0.2073144794E+03 -0.31805E-07 0.27600E-07 + 90 -0.2073144796E+03 -0.12756E-07 0.12993E-07 + 100 -0.2073144797E+03 -0.43058E-08 0.72424E-08 + 110 -0.2073144797E+03 -0.84334E-09 0.15135E-08 + 120 -0.2073144797E+03 -0.69562E-09 0.65444E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073144797E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435533835E+02 ( -0.29907E+00/electron) + hartree energy : 0.1237879232E+03 ( 0.25789E+01/electron) + exc-corr energy : -0.5116293924E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8413460847E+02 ( -0.40064E+01/ion) + + kinetic (planewave) : 0.1453473572E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395363422E+03 ( -0.70737E+01/electron) + V_nl (planewave) : -0.1615870191E+01 ( -0.33664E-01/electron) + V_Coul (planewave) : 0.2475758464E+03 ( 0.51578E+01/electron) + V_xc. (planewave) : -0.6612632958E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098765734E+01 + + orbital energies: + 0.2234607E+00 ( 6.081eV) + 0.2014457E+00 ( 5.482eV) + 0.1882799E+00 ( 5.123eV) + 0.1649030E+00 ( 4.487eV) + 0.1585387E+00 ( 4.314eV) + 0.1570629E+00 ( 4.274eV) + 0.1498272E+00 ( 4.077eV) + 0.1335391E+00 ( 3.634eV) + 0.1283103E+00 ( 3.492eV) + 0.1241202E+00 ( 3.378eV) + 0.8801967E-01 ( 2.395eV) + 0.7769660E-01 ( 2.114eV) + 0.7452358E-01 ( 2.028eV) + 0.6622127E-01 ( 1.802eV) + 0.4969052E-01 ( 1.352eV) + 0.4745051E-01 ( 1.291eV) + 0.3589527E-01 ( 0.977eV) + 0.3250003E-01 ( 0.884eV) + 0.2282358E-01 ( 0.621eV) + 0.1346157E-01 ( 0.366eV) + -0.2503315E-01 ( -0.681eV) + -0.3041833E-01 ( -0.828eV) + -0.5202656E-01 ( -1.416eV) + -0.6819822E-01 ( -1.856eV) + -0.6871160E-01 ( -1.870eV) + -0.7392651E-01 ( -2.012eV) + -0.8620630E-01 ( -2.346eV) + -0.1059815E+00 ( -2.884eV) + -0.1240695E+00 ( -3.376eV) + -0.1387827E+00 ( -3.777eV) + -0.1760276E+00 ( -4.790eV) + -0.1769837E+00 ( -4.816eV) + -0.1824237E+00 ( -4.964eV) + -0.1874795E+00 ( -5.102eV) + -0.3124778E+00 ( -8.503eV) + -0.3128225E+00 ( -8.512eV) + -0.4445413E+00 ( -12.097eV) + -0.4448058E+00 ( -12.104eV) + -0.4615349E+00 ( -12.559eV) + -0.4740986E+00 ( -12.901eV) + -0.5803738E+00 ( -15.793eV) + -0.5880038E+00 ( -16.001eV) + -0.5942850E+00 ( -16.171eV) + -0.5978138E+00 ( -16.267eV) + -0.6945718E+00 ( -18.900eV) + -0.6974509E+00 ( -18.979eV) + -0.8078515E+00 ( -21.983eV) + -0.8085389E+00 ( -22.002eV) + + Total PSPW energy : -0.2073144797E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598703E+01 + main loop : 0.103575E+03 + epilogue : 0.608718E-01 + total : 0.109623E+03 + cputime/step: 0.406176E+00 ( 255 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.823315E+00 0.322868E-02 + dot products : 0.265666E+02 0.104183E+00 + geodesic : 0.189448E+02 0.742932E-01 + ffm_dgemm : 0.433992E+01 0.170193E-01 + fmf_dgemm : 0.112912E+02 0.442792E-01 + m_diagonalize : 0.128078E+00 0.502267E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179775E+01 0.705001E-02 + local pseudopotentials : 0.107217E-02 0.420458E-05 + non-local pseudopotentials : 0.269856E+02 0.105826E+00 + hartree potentials : 0.505440E-01 0.198212E-03 + ion-ion interaction : 0.344220E+01 0.134988E-01 + structure factors : 0.601506E+00 0.235885E-02 + phase factors : 0.679493E-04 0.266468E-06 + masking and packing : 0.268105E+01 0.105139E-01 + queue fft : 0.388402E+02 0.152314E+00 + queue fft (serial) : 0.269663E+02 0.105750E+00 + queue fft (message passing): 0.103616E+02 0.406336E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:09 2011 <<< + Line search: + step= 0.20 grad=-3.1D-01 hess= 1.4D+00 energy= -207.314480 mode=downhill + new step= 0.12 predicted energy= -207.325001 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971465781967 47.99999999999999 2.8534218032660874E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.667 0.000 > + a2=< 0.000 16.193 0.000 > + a3=< 1.513 4.762 15.930 > + reciprocal: b1=< 1.102 0.000 -0.105 > + b2=< 0.045 0.388 -0.120 > + b3=< 0.000 0.000 0.394 > + lattice: a= 5.742 b= 16.193 c= 16.695 + alpha= 73.426 beta= 86.740 gamma= 96.667 + omega= 1471.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3367 waves 3367 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 0.99917680 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073070885E+03 -0.82435E-04 0.41510E-02 + 20 -0.2073073338E+03 -0.88674E-05 0.19459E-04 + 30 -0.2073073813E+03 -0.28707E-05 0.72294E-05 + 40 -0.2073074116E+03 -0.33993E-05 0.67341E-05 + - 10 steepest descent iterations performed + 50 -0.2073074255E+03 -0.77624E-06 0.78010E-06 + 60 -0.2073074318E+03 -0.56802E-06 0.13676E-05 + 70 -0.2073074366E+03 -0.38978E-06 0.11924E-05 + 80 -0.2073074386E+03 -0.54944E-07 0.45210E-06 + 90 -0.2073074388E+03 -0.92798E-08 0.15396E-07 + 100 -0.2073074389E+03 -0.12130E-08 0.28677E-08 + 110 -0.2073074389E+03 -0.89645E-09 0.66680E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073074389E+03 ( -0.98718E+01/ion) + total orbital energy: -0.1454654749E+02 ( -0.30305E+00/electron) + hartree energy : 0.1245633332E+03 ( 0.25951E+01/electron) + exc-corr energy : -0.5114437580E+02 ( -0.10655E+01/electron) + ion-ion energy : -0.8315655167E+02 ( -0.39598E+01/ion) + + kinetic (planewave) : 0.1452953035E+03 ( 0.30270E+01/electron) + V_local (planewave) : -0.3412611047E+03 ( -0.71096E+01/electron) + V_nl (planewave) : -0.1604043323E+01 ( -0.33418E-01/electron) + V_Coul (planewave) : 0.2491266663E+03 ( 0.51901E+01/electron) + V_xc. (planewave) : -0.6610336924E+02 ( -0.13772E+01/electron) + Virial Coefficient : -0.1100117121E+01 + + orbital energies: + 0.2212920E+00 ( 6.022eV) + 0.1986836E+00 ( 5.406eV) + 0.1853777E+00 ( 5.044eV) + 0.1623912E+00 ( 4.419eV) + 0.1559787E+00 ( 4.244eV) + 0.1545124E+00 ( 4.205eV) + 0.1464273E+00 ( 3.985eV) + 0.1298205E+00 ( 3.533eV) + 0.1263218E+00 ( 3.437eV) + 0.1223323E+00 ( 3.329eV) + 0.8553411E-01 ( 2.328eV) + 0.7664175E-01 ( 2.086eV) + 0.7239739E-01 ( 1.970eV) + 0.6309634E-01 ( 1.717eV) + 0.4732841E-01 ( 1.288eV) + 0.4436812E-01 ( 1.207eV) + 0.3354391E-01 ( 0.913eV) + 0.2899285E-01 ( 0.789eV) + 0.2097648E-01 ( 0.571eV) + 0.1229518E-01 ( 0.335eV) + -0.2529637E-01 ( -0.688eV) + -0.3052026E-01 ( -0.831eV) + -0.5362464E-01 ( -1.459eV) + -0.6914107E-01 ( -1.881eV) + -0.7021957E-01 ( -1.911eV) + -0.7351345E-01 ( -2.000eV) + -0.8694837E-01 ( -2.366eV) + -0.1067762E+00 ( -2.906eV) + -0.1257171E+00 ( -3.421eV) + -0.1392264E+00 ( -3.789eV) + -0.1775304E+00 ( -4.831eV) + -0.1788987E+00 ( -4.868eV) + -0.1845489E+00 ( -5.022eV) + -0.1903446E+00 ( -5.180eV) + -0.3149014E+00 ( -8.569eV) + -0.3154443E+00 ( -8.584eV) + -0.4483494E+00 ( -12.200eV) + -0.4485590E+00 ( -12.206eV) + -0.4648389E+00 ( -12.649eV) + -0.4772481E+00 ( -12.987eV) + -0.5828967E+00 ( -15.862eV) + -0.5907856E+00 ( -16.076eV) + -0.5948839E+00 ( -16.188eV) + -0.5976061E+00 ( -16.262eV) + -0.6950016E+00 ( -18.912eV) + -0.6977026E+00 ( -18.986eV) + -0.8101755E+00 ( -22.046eV) + -0.8108866E+00 ( -22.066eV) + + Total PSPW energy : -0.2073074389E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600237E+01 + main loop : 0.937516E+02 + epilogue : 0.630100E-01 + total : 0.998170E+02 + cputime/step: 0.393914E+00 ( 238 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.765620E+00 0.321689E-02 + dot products : 0.231357E+02 0.972086E-01 + geodesic : 0.142649E+02 0.599365E-01 + ffm_dgemm : 0.443082E+01 0.186169E-01 + fmf_dgemm : 0.104629E+02 0.439617E-01 + m_diagonalize : 0.118040E+00 0.495968E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167885E+01 0.705399E-02 + local pseudopotentials : 0.105882E-02 0.444881E-05 + non-local pseudopotentials : 0.255597E+02 0.107394E+00 + hartree potentials : 0.458546E-01 0.192666E-03 + ion-ion interaction : 0.315566E+01 0.132591E-01 + structure factors : 0.568834E+00 0.239006E-02 + phase factors : 0.700951E-04 0.294517E-06 + masking and packing : 0.250046E+01 0.105061E-01 + queue fft : 0.359459E+02 0.151033E+00 + queue fft (serial) : 0.250978E+02 0.105453E+00 + queue fft (message passing): 0.946118E+01 0.397529E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:49 2011 <<< +warning: line search expected E= -207.325001 found E= -207.307439 Backtracking to alpha= 0.20 + + -------- + Step 46 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84740961 9.46086770 4.60493096 + 2 Si 14.0000 5.39774417 11.15365650 11.22338155 + 3 Si 14.0000 1.85123408 14.86690116 4.60730521 + 4 Si 14.0000 5.39391971 5.74762304 11.22100731 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39398293 18.24383838 15.82736281 + 7 Mg 12.0000 2.85117085 2.37068582 0.00094970 + 8 O 8.0000 1.31686742 13.99622228 1.86140955 + 9 O 8.0000 5.92828637 6.61830193 13.96690296 + 10 O 8.0000 4.14894465 10.93043573 1.78226799 + 11 O 8.0000 3.09620914 9.68408848 14.04604452 + 12 O 8.0000 1.31059354 8.59255878 1.86140955 + 13 O 8.0000 5.93456025 12.02196543 13.96690296 + 14 O 8.0000 0.65014095 16.81176892 5.50983559 + 15 O 8.0000 6.59501284 3.80275528 10.31847693 + 16 O 8.0000 3.50561890 16.19624469 5.53041239 + 17 O 8.0000 3.73953489 4.41827951 10.29790012 + 18 O 8.0000 1.92248963 12.46703040 5.51458408 + 19 O 8.0000 5.32266415 8.14749381 10.31372843 + 20 H 1.0000 4.41378540 11.39926225 3.21314744 + 21 H 1.0000 2.83136838 9.21526195 12.61516507 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.220 0.000 > + a3=< 1.542 5.061 15.828 > + a= 5.742 b= 16.220 c= 16.689 + alpha= 72.346 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99940705961839 48.00000000000001 5.9294038160828677E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.220 0.000 > + a3=< 1.542 5.061 15.828 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.220 c= 16.689 + alpha= 72.346 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00505980 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073141364E+03 -0.80951E-04 0.39975E-02 + 20 -0.2073143794E+03 -0.88343E-05 0.19304E-04 + 30 -0.2073144255E+03 -0.27593E-05 0.64679E-05 + 40 -0.2073144534E+03 -0.30617E-05 0.56655E-05 + - 10 steepest descent iterations performed + 50 -0.2073144661E+03 -0.73100E-06 0.67158E-06 + 60 -0.2073144722E+03 -0.57302E-06 0.13054E-05 + 70 -0.2073144772E+03 -0.41234E-06 0.12501E-05 + 80 -0.2073144795E+03 -0.59296E-07 0.55570E-06 + 90 -0.2073144797E+03 -0.99715E-08 0.17268E-07 + 100 -0.2073144797E+03 -0.13679E-08 0.32632E-08 + 110 -0.2073144797E+03 -0.81562E-09 0.30328E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:59:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073144797E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435535746E+02 ( -0.29907E+00/electron) + hartree energy : 0.1237879027E+03 ( 0.25789E+01/electron) + exc-corr energy : -0.5116293444E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8413460847E+02 ( -0.40064E+01/ion) + + kinetic (planewave) : 0.1453473267E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395363268E+03 ( -0.70737E+01/electron) + V_nl (planewave) : -0.1615839428E+01 ( -0.33663E-01/electron) + V_Coul (planewave) : 0.2475758054E+03 ( 0.51578E+01/electron) + V_xc. (planewave) : -0.6612632337E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098765886E+01 + + orbital energies: + 0.2234601E+00 ( 6.081eV) + 0.2014455E+00 ( 5.482eV) + 0.1882779E+00 ( 5.123eV) + 0.1649023E+00 ( 4.487eV) + 0.1585383E+00 ( 4.314eV) + 0.1570622E+00 ( 4.274eV) + 0.1498268E+00 ( 4.077eV) + 0.1335392E+00 ( 3.634eV) + 0.1283102E+00 ( 3.492eV) + 0.1241202E+00 ( 3.378eV) + 0.8801921E-01 ( 2.395eV) + 0.7769616E-01 ( 2.114eV) + 0.7452321E-01 ( 2.028eV) + 0.6622189E-01 ( 1.802eV) + 0.4969101E-01 ( 1.352eV) + 0.4745115E-01 ( 1.291eV) + 0.3589499E-01 ( 0.977eV) + 0.3250109E-01 ( 0.884eV) + 0.2282410E-01 ( 0.621eV) + 0.1346139E-01 ( 0.366eV) + -0.2503369E-01 ( -0.681eV) + -0.3041892E-01 ( -0.828eV) + -0.5202691E-01 ( -1.416eV) + -0.6819780E-01 ( -1.856eV) + -0.6871163E-01 ( -1.870eV) + -0.7392724E-01 ( -2.012eV) + -0.8620638E-01 ( -2.346eV) + -0.1059818E+00 ( -2.884eV) + -0.1240695E+00 ( -3.376eV) + -0.1387833E+00 ( -3.777eV) + -0.1760276E+00 ( -4.790eV) + -0.1769839E+00 ( -4.816eV) + -0.1824229E+00 ( -4.964eV) + -0.1874784E+00 ( -5.102eV) + -0.3124782E+00 ( -8.503eV) + -0.3128228E+00 ( -8.512eV) + -0.4445418E+00 ( -12.097eV) + -0.4448063E+00 ( -12.104eV) + -0.4615368E+00 ( -12.559eV) + -0.4741004E+00 ( -12.901eV) + -0.5803738E+00 ( -15.793eV) + -0.5880029E+00 ( -16.000eV) + -0.5942845E+00 ( -16.171eV) + -0.5978141E+00 ( -16.267eV) + -0.6945721E+00 ( -18.900eV) + -0.6974513E+00 ( -18.979eV) + -0.8078518E+00 ( -21.983eV) + -0.8085393E+00 ( -22.002eV) + + Total PSPW energy : -0.2073144797E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51088 -0.01053 0.00706 ) + ( 0.05509 -0.01803 -0.07057 ) + ( 0.00880 -0.08095 0.03989 ) + =================================================== + |S| = 0.52699E+00 + pressure = -.163E+00 au + = -.480E+02 Mbar + = -.480E+04 GPa + = -.473E+08 atm + + + dE/da = -0.51382 + dE/db = -0.01803 + dE/dc = 0.01709 + dE/dalpha = 1.31923 + dE/dbeta = -0.05318 + dE/dgamma = 0.04287 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599658E+01 + main loop : 0.102861E+03 + epilogue : 0.616150E-01 + total : 0.108920E+03 + cputime/step: 0.426811E+00 ( 241 evalulations, 102 linesearches) + + +Time spent doing total step + FFTs : 0.851079E+00 0.353145E-02 + dot products : 0.241596E+02 0.100247E+00 + geodesic : 0.140835E+02 0.584377E-01 + ffm_dgemm : 0.445133E+01 0.184702E-01 + fmf_dgemm : 0.103614E+02 0.429932E-01 + m_diagonalize : 0.117929E+00 0.489334E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170184E+01 0.706158E-02 + local pseudopotentials : 0.767064E-02 0.318284E-04 + non-local pseudopotentials : 0.266424E+02 0.110549E+00 + hartree potentials : 0.463641E-01 0.192382E-03 + ion-ion interaction : 0.405615E+01 0.168305E-01 + structure factors : 0.596223E+00 0.247395E-02 + phase factors : 0.679493E-04 0.281947E-06 + masking and packing : 0.254263E+01 0.105503E-01 + queue fft : 0.365791E+02 0.151780E+00 + queue fft (serial) : 0.254559E+02 0.105626E+00 + queue fft (message passing): 0.970108E+01 0.402534E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:59:38 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 46 -207.31447970 -7.7D-03 1.31923 0.17066 0.00916 0.06081 13882.8 + + + Taking step in negative mode 1 eval=-2.0D-01 grad= 1.6D-02 step=-8.0D-02 + Restricting large step in mode 2 eval= 7.5D-02 step= 3.3D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 3.1D+00 step=-4.3D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.14 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:59:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99750312499604 47.99999999999999 2.4968750039562337E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.263 0.000 > + a3=< 1.620 5.746 15.572 > + reciprocal: b1=< 1.102 0.000 -0.115 > + b2=< 0.045 0.386 -0.147 > + b3=< 0.000 0.000 0.403 > + lattice: a= 5.743 b= 16.263 c= 16.677 + alpha= 69.846 beta= 86.761 gamma= 96.663 + omega= 1444.5 + + density cutoff= 21.000 fft= 14x 32x 36( 3289 waves 3289 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3289 waves 3289 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.02073535 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:59:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072305473E+03 -0.49380E-03 0.22711E-01 + 20 -0.2072321335E+03 -0.60851E-04 0.16507E-03 + 30 -0.2072324224E+03 -0.14541E-04 0.43430E-04 + 40 -0.2072325551E+03 -0.14733E-04 0.30733E-04 + - 10 steepest descent iterations performed + 50 -0.2072326277E+03 -0.56285E-05 0.37482E-05 + 60 -0.2072326892E+03 -0.64029E-05 0.12857E-04 + - 10 steepest descent iterations performed + 70 -0.2072327203E+03 -0.23844E-05 0.33817E-05 + 80 -0.2072327380E+03 -0.93080E-06 0.45129E-05 + 90 -0.2072327632E+03 -0.18366E-05 0.78395E-05 + - 10 steepest descent iterations performed + 100 -0.2072327705E+03 -0.21731E-06 0.49532E-06 + 110 -0.2072327721E+03 -0.12135E-06 0.27387E-06 + 120 -0.2072327729E+03 -0.60520E-07 0.68560E-07 + 130 -0.2072327744E+03 -0.85174E-07 0.64272E-06 + - 10 steepest descent iterations performed + 140 -0.2072327747E+03 -0.78744E-08 0.16560E-07 + 150 -0.2072327747E+03 -0.39206E-08 0.76666E-08 + 160 -0.2072327747E+03 -0.16643E-08 0.32702E-08 + 170 -0.2072327748E+03 -0.21017E-08 0.59595E-08 + - 10 steepest descent iterations performed + 180 -0.2072327748E+03 -0.93465E-09 0.22458E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:02:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072327748E+03 ( -0.98682E+01/ion) + total orbital energy: -0.1383409777E+02 ( -0.28821E+00/electron) + hartree energy : 0.1219389838E+03 ( 0.25404E+01/electron) + exc-corr energy : -0.5120138800E+02 ( -0.10667E+01/electron) + ion-ion energy : -0.8643098286E+02 ( -0.41158E+01/ion) + + kinetic (planewave) : 0.1453104800E+03 ( 0.30273E+01/electron) + V_local (planewave) : -0.3353486689E+03 ( -0.69864E+01/electron) + V_nl (planewave) : -0.1501198773E+01 ( -0.31275E-01/electron) + V_Coul (planewave) : 0.2438779676E+03 ( 0.50808E+01/electron) + V_xc. (planewave) : -0.6617267764E+02 ( -0.13786E+01/electron) + Virial Coefficient : -0.1095203717E+01 + + orbital energies: + 0.2318218E+00 ( 6.308eV) + 0.2091913E+00 ( 5.692eV) + 0.1970095E+00 ( 5.361eV) + 0.1719743E+00 ( 4.680eV) + 0.1648853E+00 ( 4.487eV) + 0.1634328E+00 ( 4.447eV) + 0.1592855E+00 ( 4.334eV) + 0.1434026E+00 ( 3.902eV) + 0.1339729E+00 ( 3.646eV) + 0.1296800E+00 ( 3.529eV) + 0.9743420E-01 ( 2.651eV) + 0.8051327E-01 ( 2.191eV) + 0.7943034E-01 ( 2.161eV) + 0.7592157E-01 ( 2.066eV) + 0.5660009E-01 ( 1.540eV) + 0.5461741E-01 ( 1.486eV) + 0.4445340E-01 ( 1.210eV) + 0.3944686E-01 ( 1.073eV) + 0.2795366E-01 ( 0.761eV) + 0.1731176E-01 ( 0.471eV) + -0.2489892E-01 ( -0.678eV) + -0.3067656E-01 ( -0.835eV) + -0.4747524E-01 ( -1.292eV) + -0.6054337E-01 ( -1.647eV) + -0.6690530E-01 ( -1.821eV) + -0.7462570E-01 ( -2.031eV) + -0.8236251E-01 ( -2.241eV) + -0.1031035E+00 ( -2.806eV) + -0.1192148E+00 ( -3.244eV) + -0.1375074E+00 ( -3.742eV) + -0.1702421E+00 ( -4.633eV) + -0.1719525E+00 ( -4.679eV) + -0.1780000E+00 ( -4.844eV) + -0.1796319E+00 ( -4.888eV) + -0.3060701E+00 ( -8.329eV) + -0.3062900E+00 ( -8.335eV) + -0.4355440E+00 ( -11.852eV) + -0.4358739E+00 ( -11.861eV) + -0.4521134E+00 ( -12.303eV) + -0.4649726E+00 ( -12.653eV) + -0.5737823E+00 ( -15.614eV) + -0.5822318E+00 ( -15.843eV) + -0.5949407E+00 ( -16.189eV) + -0.5991972E+00 ( -16.305eV) + -0.6943855E+00 ( -18.895eV) + -0.6977506E+00 ( -18.987eV) + -0.8021932E+00 ( -21.829eV) + -0.8029021E+00 ( -21.848eV) + + Total PSPW energy : -0.2072327748E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.537552E+01 + main loop : 0.166630E+03 + epilogue : 0.580359E-01 + total : 0.172063E+03 + cputime/step: 0.371942E+00 ( 448 evalulations, 177 linesearches) + + +Time spent doing total step + FFTs : 0.129796E+01 0.289723E-02 + dot products : 0.451546E+02 0.100792E+00 + geodesic : 0.266013E+02 0.593780E-01 + ffm_dgemm : 0.906730E+01 0.202395E-01 + fmf_dgemm : 0.182056E+02 0.406376E-01 + m_diagonalize : 0.204334E+00 0.456103E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.280975E+01 0.627176E-02 + local pseudopotentials : 0.110698E-02 0.247093E-05 + non-local pseudopotentials : 0.470719E+02 0.105071E+00 + hartree potentials : 0.769072E-01 0.171668E-03 + ion-ion interaction : 0.516338E+01 0.115254E-01 + structure factors : 0.966340E+00 0.215701E-02 + phase factors : 0.727177E-04 0.162316E-06 + masking and packing : 0.416056E+01 0.928695E-02 + queue fft : 0.600033E+02 0.133936E+00 + queue fft (serial) : 0.418987E+02 0.935238E-01 + queue fft (message passing): 0.156919E+02 0.350265E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:02:30 2011 <<< + Line search: + step= 0.14 grad=-4.1D-01 hess= 6.7D+00 energy= -207.232775 mode=bracket + new step= 0.03 predicted energy= -207.320617 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:02:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99935082551926 48.00000000000000 6.4917448074197637E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.229 0.000 > + a3=< 1.558 5.205 15.777 > + reciprocal: b1=< 1.102 0.000 -0.109 > + b2=< 0.045 0.387 -0.132 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.229 c= 16.687 + alpha= 71.824 beta= 86.759 gamma= 96.664 + omega= 1460.4 + + density cutoff= 21.000 fft= 14x 32x 36( 3316 waves 3316 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3316 waves 3316 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00820166 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:02:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072382378E+03 -0.30264E-03 0.14444E-01 + 20 -0.2072391288E+03 -0.31009E-04 0.72363E-04 + 30 -0.2072392838E+03 -0.84735E-05 0.24910E-04 + 40 -0.2072393704E+03 -0.10827E-04 0.25529E-04 + - 10 steepest descent iterations performed + 50 -0.2072394229E+03 -0.37838E-05 0.24297E-05 + 60 -0.2072394626E+03 -0.42116E-05 0.71553E-05 + - 10 steepest descent iterations performed + 70 -0.2072394840E+03 -0.16931E-05 0.24883E-05 + 80 -0.2072394965E+03 -0.67228E-06 0.29568E-05 + 90 -0.2072395137E+03 -0.94975E-06 0.50030E-05 + - 10 steepest descent iterations performed + 100 -0.2072395172E+03 -0.90343E-07 0.27036E-06 + 110 -0.2072395178E+03 -0.38792E-07 0.11715E-06 + 120 -0.2072395180E+03 -0.12607E-07 0.26079E-07 + 130 -0.2072395183E+03 -0.20055E-07 0.91653E-07 + - 10 steepest descent iterations performed + 140 -0.2072395184E+03 -0.24058E-08 0.48484E-08 + 150 -0.2072395184E+03 -0.12279E-08 0.22278E-08 + 160 -0.2072395184E+03 -0.89470E-09 0.23873E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:04:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072395184E+03 ( -0.98685E+01/ion) + total orbital energy: -0.1425407682E+02 ( -0.29696E+00/electron) + hartree energy : 0.1233268037E+03 ( 0.25693E+01/electron) + exc-corr energy : -0.5115300734E+02 ( -0.10657E+01/electron) + ion-ion energy : -0.8461787108E+02 ( -0.40294E+01/ion) + + kinetic (planewave) : 0.1451579832E+03 ( 0.30241E+01/electron) + V_local (planewave) : -0.3384670138E+03 ( -0.70514E+01/electron) + V_nl (planewave) : -0.1486413133E+01 ( -0.30967E-01/electron) + V_Coul (planewave) : 0.2466536073E+03 ( 0.51386E+01/electron) + V_xc. (planewave) : -0.6611224049E+02 ( -0.13773E+01/electron) + Virial Coefficient : -0.1098196989E+01 + + orbital energies: + 0.2250341E+00 ( 6.124eV) + 0.2033840E+00 ( 5.534eV) + 0.1902480E+00 ( 5.177eV) + 0.1670194E+00 ( 4.545eV) + 0.1600419E+00 ( 4.355eV) + 0.1588525E+00 ( 4.323eV) + 0.1527475E+00 ( 4.157eV) + 0.1361862E+00 ( 3.706eV) + 0.1301085E+00 ( 3.540eV) + 0.1258973E+00 ( 3.426eV) + 0.8941833E-01 ( 2.433eV) + 0.7798267E-01 ( 2.122eV) + 0.7588034E-01 ( 2.065eV) + 0.6867781E-01 ( 1.869eV) + 0.5125325E-01 ( 1.395eV) + 0.4850773E-01 ( 1.320eV) + 0.3759027E-01 ( 1.023eV) + 0.3369918E-01 ( 0.917eV) + 0.2498498E-01 ( 0.680eV) + 0.1478199E-01 ( 0.402eV) + -0.2551569E-01 ( -0.694eV) + -0.3093564E-01 ( -0.842eV) + -0.5056715E-01 ( -1.376eV) + -0.6603053E-01 ( -1.797eV) + -0.6824127E-01 ( -1.857eV) + -0.7429410E-01 ( -2.022eV) + -0.8458352E-01 ( -2.302eV) + -0.1048907E+00 ( -2.854eV) + -0.1235876E+00 ( -3.363eV) + -0.1389650E+00 ( -3.781eV) + -0.1746440E+00 ( -4.752eV) + -0.1764907E+00 ( -4.803eV) + -0.1814342E+00 ( -4.937eV) + -0.1849267E+00 ( -5.032eV) + -0.3120018E+00 ( -8.490eV) + -0.3122139E+00 ( -8.496eV) + -0.4431759E+00 ( -12.060eV) + -0.4434446E+00 ( -12.067eV) + -0.4597758E+00 ( -12.511eV) + -0.4724221E+00 ( -12.855eV) + -0.5800104E+00 ( -15.783eV) + -0.5877416E+00 ( -15.993eV) + -0.5953385E+00 ( -16.200eV) + -0.5990181E+00 ( -16.300eV) + -0.6954240E+00 ( -18.924eV) + -0.6983857E+00 ( -19.004eV) + -0.8072897E+00 ( -21.968eV) + -0.8079855E+00 ( -21.987eV) + + Total PSPW energy : -0.2072395184E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.533952E+01 + main loop : 0.143445E+03 + epilogue : 0.599661E-01 + total : 0.148844E+03 + cputime/step: 0.369703E+00 ( 388 evalulations, 154 linesearches) + + +Time spent doing total step + FFTs : 0.112530E+01 0.290026E-02 + dot products : 0.372915E+02 0.961122E-01 + geodesic : 0.216001E+02 0.556705E-01 + ffm_dgemm : 0.778591E+01 0.200668E-01 + fmf_dgemm : 0.160835E+02 0.414522E-01 + m_diagonalize : 0.178790E+00 0.460799E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.243240E+01 0.626906E-02 + local pseudopotentials : 0.114584E-02 0.295320E-05 + non-local pseudopotentials : 0.415359E+02 0.107051E+00 + hartree potentials : 0.679293E-01 0.175075E-03 + ion-ion interaction : 0.458817E+01 0.118252E-01 + structure factors : 0.855659E+00 0.220531E-02 + phase factors : 0.860691E-04 0.221828E-06 + masking and packing : 0.359656E+01 0.926948E-02 + queue fft : 0.522444E+02 0.134651E+00 + queue fft (serial) : 0.364201E+02 0.938661E-01 + queue fft (message passing): 0.137469E+02 0.354301E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:04:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:04:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996137485506 48.00000000000000 3.8625144938464473E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.222 0.000 > + a3=< 1.546 5.097 15.816 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.222 c= 16.689 + alpha= 72.216 beta= 86.758 gamma= 96.664 + omega= 1463.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3350 waves 3350 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3350 waves 3350 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00583825 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:05:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073087074E+03 -0.22255E-04 0.10876E-02 + 20 -0.2073087998E+03 -0.42944E-05 0.19585E-04 + 30 -0.2073088183E+03 -0.85435E-06 0.28961E-05 + 40 -0.2073088254E+03 -0.64370E-06 0.14114E-05 + 50 -0.2073088307E+03 -0.39355E-06 0.16886E-05 + 60 -0.2073088329E+03 -0.11550E-06 0.50556E-06 + 70 -0.2073088336E+03 -0.39232E-07 0.52159E-07 + 80 -0.2073088338E+03 -0.15813E-07 0.19880E-07 + 90 -0.2073088339E+03 -0.48047E-08 0.71010E-08 + 100 -0.2073088339E+03 -0.93785E-09 0.99747E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073088339E+03 ( -0.98718E+01/ion) + total orbital energy: -0.1432975534E+02 ( -0.29854E+00/electron) + hartree energy : 0.1236871492E+03 ( 0.25768E+01/electron) + exc-corr energy : -0.5116446437E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8425557828E+02 ( -0.40122E+01/ion) + + kinetic (planewave) : 0.1453399530E+03 ( 0.30279E+01/electron) + V_local (planewave) : -0.3393078519E+03 ( -0.70689E+01/electron) + V_nl (planewave) : -0.1608041576E+01 ( -0.33501E-01/electron) + V_Coul (planewave) : 0.2473742984E+03 ( 0.51536E+01/electron) + V_xc. (planewave) : -0.6612811324E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098594743E+01 + + orbital energies: + 0.2238827E+00 ( 6.092eV) + 0.2018571E+00 ( 5.493eV) + 0.1887788E+00 ( 5.137eV) + 0.1653042E+00 ( 4.498eV) + 0.1590785E+00 ( 4.329eV) + 0.1575886E+00 ( 4.288eV) + 0.1501139E+00 ( 4.085eV) + 0.1339615E+00 ( 3.645eV) + 0.1284271E+00 ( 3.495eV) + 0.1241094E+00 ( 3.377eV) + 0.8860145E-01 ( 2.411eV) + 0.7778847E-01 ( 2.117eV) + 0.7487976E-01 ( 2.038eV) + 0.6691656E-01 ( 1.821eV) + 0.4999368E-01 ( 1.360eV) + 0.4771224E-01 ( 1.298eV) + 0.3626682E-01 ( 0.987eV) + 0.3288072E-01 ( 0.895eV) + 0.2308286E-01 ( 0.628eV) + 0.1364540E-01 ( 0.371eV) + -0.2505094E-01 ( -0.682eV) + -0.3051915E-01 ( -0.830eV) + -0.5178811E-01 ( -1.409eV) + -0.6785767E-01 ( -1.847eV) + -0.6862003E-01 ( -1.867eV) + -0.7403005E-01 ( -2.014eV) + -0.8594223E-01 ( -2.339eV) + -0.1057514E+00 ( -2.878eV) + -0.1237538E+00 ( -3.368eV) + -0.1386931E+00 ( -3.774eV) + -0.1758127E+00 ( -4.784eV) + -0.1766788E+00 ( -4.808eV) + -0.1821745E+00 ( -4.957eV) + -0.1871158E+00 ( -5.092eV) + -0.3122260E+00 ( -8.496eV) + -0.3125634E+00 ( -8.505eV) + -0.4441329E+00 ( -12.086eV) + -0.4444071E+00 ( -12.093eV) + -0.4609916E+00 ( -12.544eV) + -0.4735762E+00 ( -12.887eV) + -0.5801261E+00 ( -15.786eV) + -0.5878026E+00 ( -15.995eV) + -0.5943327E+00 ( -16.173eV) + -0.5978849E+00 ( -16.269eV) + -0.6945558E+00 ( -18.900eV) + -0.6974582E+00 ( -18.979eV) + -0.8076090E+00 ( -21.976eV) + -0.8082929E+00 ( -21.995eV) + + Total PSPW energy : -0.2073088339E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.608894E+01 + main loop : 0.873751E+02 + epilogue : 0.631421E-01 + total : 0.935272E+02 + cputime/step: 0.398973E+00 ( 219 evalulations, 98 linesearches) + + +Time spent doing total step + FFTs : 0.713565E+00 0.325829E-02 + dot products : 0.217074E+02 0.991207E-01 + geodesic : 0.144817E+02 0.661266E-01 + ffm_dgemm : 0.384828E+01 0.175720E-01 + fmf_dgemm : 0.990884E+01 0.452458E-01 + m_diagonalize : 0.114698E+00 0.523735E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.154956E+01 0.707561E-02 + local pseudopotentials : 0.112700E-02 0.514614E-05 + non-local pseudopotentials : 0.232340E+02 0.106091E+00 + hartree potentials : 0.436409E-01 0.199273E-03 + ion-ion interaction : 0.288576E+01 0.131770E-01 + structure factors : 0.514988E+00 0.235154E-02 + phase factors : 0.658035E-04 0.300473E-06 + masking and packing : 0.230755E+01 0.105367E-01 + queue fft : 0.335389E+02 0.153145E+00 + queue fft (serial) : 0.233408E+02 0.106579E+00 + queue fft (message passing): 0.891560E+01 0.407105E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995872173969 48.00000000000001 4.1278260312083148E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.217 0.000 > + a3=< 1.538 5.025 15.841 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.217 c= 16.690 + alpha= 72.477 beta= 86.758 gamma= 96.664 + omega= 1465.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3359 waves 3359 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3359 waves 3359 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00428608 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073174009E+03 -0.62738E-05 0.26901E-03 + 20 -0.2073174209E+03 -0.74252E-06 0.19965E-05 + 30 -0.2073174242E+03 -0.14373E-06 0.48057E-06 + 40 -0.2073174253E+03 -0.12721E-06 0.23858E-06 + 50 -0.2073174265E+03 -0.77759E-07 0.33562E-06 + 60 -0.2073174269E+03 -0.16961E-07 0.79506E-07 + 70 -0.2073174269E+03 -0.33010E-08 0.95758E-08 + 80 -0.2073174270E+03 -0.94812E-09 0.66061E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:07:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073174270E+03 ( -0.98723E+01/ion) + total orbital energy: -0.1437953968E+02 ( -0.29957E+00/electron) + hartree energy : 0.1238873072E+03 ( 0.25810E+01/electron) + exc-corr energy : -0.5116092383E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8401353635E+02 ( -0.40006E+01/ion) + + kinetic (planewave) : 0.1453498086E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3397581606E+03 ( -0.70783E+01/electron) + V_nl (planewave) : -0.1621921991E+01 ( -0.33790E-01/electron) + V_Coul (planewave) : 0.2477746144E+03 ( 0.51620E+01/electron) + V_xc. (planewave) : -0.6612388009E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098930572E+01 + + orbital energies: + 0.2231371E+00 ( 6.072eV) + 0.2011209E+00 ( 5.473eV) + 0.1879537E+00 ( 5.115eV) + 0.1645070E+00 ( 4.476eV) + 0.1580482E+00 ( 4.301eV) + 0.1567145E+00 ( 4.264eV) + 0.1494427E+00 ( 4.067eV) + 0.1330987E+00 ( 3.622eV) + 0.1280013E+00 ( 3.483eV) + 0.1237002E+00 ( 3.366eV) + 0.8770555E-01 ( 2.387eV) + 0.7768042E-01 ( 2.114eV) + 0.7434768E-01 ( 2.023eV) + 0.6583461E-01 ( 1.791eV) + 0.4931739E-01 ( 1.342eV) + 0.4705401E-01 ( 1.280eV) + 0.3561703E-01 ( 0.969eV) + 0.3208840E-01 ( 0.873eV) + 0.2260029E-01 ( 0.615eV) + 0.1332160E-01 ( 0.363eV) + -0.2502414E-01 ( -0.681eV) + -0.3038843E-01 ( -0.827eV) + -0.5226603E-01 ( -1.422eV) + -0.6846803E-01 ( -1.863eV) + -0.6869584E-01 ( -1.869eV) + -0.7385715E-01 ( -2.010eV) + -0.8633641E-01 ( -2.349eV) + -0.1061560E+00 ( -2.889eV) + -0.1242894E+00 ( -3.382eV) + -0.1388449E+00 ( -3.778eV) + -0.1762805E+00 ( -4.797eV) + -0.1772789E+00 ( -4.824eV) + -0.1826800E+00 ( -4.971eV) + -0.1878512E+00 ( -5.112eV) + -0.3128282E+00 ( -8.513eV) + -0.3131740E+00 ( -8.522eV) + -0.4450227E+00 ( -12.110eV) + -0.4452877E+00 ( -12.117eV) + -0.4618999E+00 ( -12.569eV) + -0.4744395E+00 ( -12.910eV) + -0.5807052E+00 ( -15.802eV) + -0.5883640E+00 ( -16.010eV) + -0.5942833E+00 ( -16.171eV) + -0.5977142E+00 ( -16.265eV) + -0.6945394E+00 ( -18.900eV) + -0.6974009E+00 ( -18.977eV) + -0.8081478E+00 ( -21.991eV) + -0.8088372E+00 ( -22.010eV) + + Total PSPW energy : -0.2073174270E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.603690E+01 + main loop : 0.718959E+02 + epilogue : 0.603399E-01 + total : 0.779931E+02 + cputime/step: 0.397215E+00 ( 181 evalulations, 79 linesearches) + + +Time spent doing total step + FFTs : 0.585970E+00 0.323741E-02 + dot products : 0.176033E+02 0.972560E-01 + geodesic : 0.112019E+02 0.618889E-01 + ffm_dgemm : 0.314278E+01 0.173634E-01 + fmf_dgemm : 0.814645E+01 0.450080E-01 + m_diagonalize : 0.919204E-01 0.507847E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.127925E+01 0.706766E-02 + local pseudopotentials : 0.105405E-02 0.582347E-05 + non-local pseudopotentials : 0.196940E+02 0.108807E+00 + hartree potentials : 0.366058E-01 0.202242E-03 + ion-ion interaction : 0.230272E+01 0.127222E-01 + structure factors : 0.421782E+00 0.233029E-02 + phase factors : 0.679493E-04 0.375410E-06 + masking and packing : 0.194126E+01 0.107252E-01 + queue fft : 0.276075E+02 0.152527E+00 + queue fft (serial) : 0.191872E+02 0.106007E+00 + queue fft (message passing): 0.735565E+01 0.406390E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:07:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:07:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990252066331 47.99999999999999 9.7479336687911200E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.666 0.000 > + a2=< 0.000 16.213 0.000 > + a3=< 1.529 4.953 15.866 > + reciprocal: b1=< 1.102 0.000 -0.106 > + b2=< 0.045 0.388 -0.125 > + b3=< 0.000 0.000 0.396 > + lattice: a= 5.742 b= 16.213 c= 16.691 + alpha= 72.738 beta= 86.757 gamma= 96.664 + omega= 1467.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3360 waves 3360 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3360 waves 3360 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00275297 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:07:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073115885E+03 -0.54962E-05 0.25134E-03 + 20 -0.2073116045E+03 -0.53577E-06 0.11626E-05 + 30 -0.2073116071E+03 -0.14400E-06 0.34096E-06 + 40 -0.2073116086E+03 -0.18489E-06 0.32385E-06 + - 10 steepest descent iterations performed + 50 -0.2073116094E+03 -0.43189E-07 0.38800E-07 + 60 -0.2073116098E+03 -0.38108E-07 0.80234E-07 + 70 -0.2073116101E+03 -0.26727E-07 0.90795E-07 + 80 -0.2073116102E+03 -0.30420E-08 0.28983E-07 + 90 -0.2073116102E+03 -0.83244E-09 0.24807E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:09:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073116102E+03 ( -0.98720E+01/ion) + total orbital energy: -0.1442751926E+02 ( -0.30057E+00/electron) + hartree energy : 0.1240743718E+03 ( 0.25849E+01/electron) + exc-corr energy : -0.5115470460E+02 ( -0.10657E+01/electron) + ion-ion energy : -0.8377108621E+02 ( -0.39891E+01/ion) + + kinetic (planewave) : 0.1453208485E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3401697594E+03 ( -0.70869E+01/electron) + V_nl (planewave) : -0.1611280342E+01 ( -0.33568E-01/electron) + V_Coul (planewave) : 0.2481487436E+03 ( 0.51698E+01/electron) + V_xc. (planewave) : -0.6611607162E+02 ( -0.13774E+01/electron) + Virial Coefficient : -0.1099280450E+01 + + orbital energies: + 0.2224879E+00 ( 6.054eV) + 0.2004835E+00 ( 5.455eV) + 0.1871831E+00 ( 5.094eV) + 0.1638961E+00 ( 4.460eV) + 0.1573083E+00 ( 4.281eV) + 0.1560725E+00 ( 4.247eV) + 0.1486826E+00 ( 4.046eV) + 0.1321713E+00 ( 3.597eV) + 0.1277565E+00 ( 3.476eV) + 0.1236075E+00 ( 3.364eV) + 0.8693379E-01 ( 2.366eV) + 0.7737101E-01 ( 2.105eV) + 0.7386360E-01 ( 2.010eV) + 0.6505834E-01 ( 1.770eV) + 0.4879483E-01 ( 1.328eV) + 0.4615682E-01 ( 1.256eV) + 0.3505792E-01 ( 0.954eV) + 0.3121558E-01 ( 0.849eV) + 0.2226397E-01 ( 0.606eV) + 0.1308348E-01 ( 0.356eV) + -0.2519532E-01 ( -0.686eV) + -0.3050957E-01 ( -0.830eV) + -0.5255063E-01 ( -1.430eV) + -0.6888019E-01 ( -1.874eV) + -0.6901319E-01 ( -1.878eV) + -0.7365905E-01 ( -2.004eV) + -0.8637411E-01 ( -2.350eV) + -0.1063888E+00 ( -2.895eV) + -0.1248192E+00 ( -3.397eV) + -0.1390974E+00 ( -3.785eV) + -0.1767246E+00 ( -4.809eV) + -0.1778388E+00 ( -4.839eV) + -0.1831016E+00 ( -4.982eV) + -0.1884781E+00 ( -5.129eV) + -0.3134216E+00 ( -8.529eV) + -0.3138089E+00 ( -8.539eV) + -0.4459190E+00 ( -12.134eV) + -0.4461661E+00 ( -12.141eV) + -0.4628258E+00 ( -12.594eV) + -0.4753232E+00 ( -12.934eV) + -0.5814583E+00 ( -15.822eV) + -0.5891050E+00 ( -16.030eV) + -0.5944344E+00 ( -16.176eV) + -0.5977327E+00 ( -16.265eV) + -0.6947101E+00 ( -18.904eV) + -0.6975313E+00 ( -18.981eV) + -0.8087238E+00 ( -22.007eV) + -0.8094175E+00 ( -22.026eV) + + Total PSPW energy : -0.2073116102E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602682E+01 + main loop : 0.808025E+02 + epilogue : 0.622389E-01 + total : 0.868916E+02 + cputime/step: 0.396091E+00 ( 204 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.661222E+00 0.324128E-02 + dot products : 0.193391E+02 0.947995E-01 + geodesic : 0.116596E+02 0.571548E-01 + ffm_dgemm : 0.380847E+01 0.186690E-01 + fmf_dgemm : 0.911363E+01 0.446747E-01 + m_diagonalize : 0.996363E-01 0.488413E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144700E+01 0.709314E-02 + local pseudopotentials : 0.108719E-02 0.532936E-05 + non-local pseudopotentials : 0.223253E+02 0.109438E+00 + hartree potentials : 0.379484E-01 0.186021E-03 + ion-ion interaction : 0.259897E+01 0.127400E-01 + structure factors : 0.477175E+00 0.233909E-02 + phase factors : 0.748634E-04 0.366978E-06 + masking and packing : 0.219143E+01 0.107423E-01 + queue fft : 0.313874E+02 0.153860E+00 + queue fft (serial) : 0.217394E+02 0.106566E+00 + queue fft (message passing): 0.845271E+01 0.414349E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:09:17 2011 <<< +warning: line search wanted E= -207.320617 found E= -207.239518 Flipped sign to alpha=-0.01 + + -------- + Step 47 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84620459 9.44923114 4.60857951 + 2 Si 14.0000 5.39480450 11.12693720 11.23227400 + 3 Si 14.0000 1.85002843 14.85450692 4.61095564 + 4 Si 14.0000 5.39098067 5.72166141 11.22989787 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.38984719 18.20586154 15.83990306 + 7 Mg 12.0000 2.85116190 2.37030680 0.00095045 + 8 O 8.0000 1.31637858 13.99009360 1.86288437 + 9 O 8.0000 5.92463051 6.58607473 13.97796914 + 10 O 8.0000 4.14846778 10.92486385 1.78368011 + 11 O 8.0000 3.09254131 9.65130449 14.05717341 + 12 O 8.0000 1.31010472 8.58718218 1.86288437 + 13 O 8.0000 5.93090437 11.98898615 13.97796914 + 14 O 8.0000 0.64870389 16.79710716 5.51420111 + 15 O 8.0000 6.59230520 3.77906117 10.32665241 + 16 O 8.0000 3.50416777 16.18157554 5.53479422 + 17 O 8.0000 3.73684133 4.39459279 10.30605930 + 18 O 8.0000 1.92104746 12.45294167 5.51895336 + 19 O 8.0000 5.31996164 8.12322666 10.32190015 + 20 H 1.0000 4.41293505 11.39042352 3.21569326 + 21 H 1.0000 2.82807405 9.18574481 12.62516025 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.217 0.000 > + a3=< 1.538 5.025 15.841 > + a= 5.742 b= 16.217 c= 16.690 + alpha= 72.477 beta= 86.758 gamma= 96.664 + omega= 1465.2 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:09:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987617100841 48.00000000000000 1.2382899159035787E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.217 0.000 > + a3=< 1.538 5.025 15.841 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.217 c= 16.690 + alpha= 72.477 beta= 86.758 gamma= 96.664 + omega= 1465.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3359 waves 3359 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3359 waves 3359 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00428608 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:09:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073174053E+03 -0.54386E-05 0.24183E-03 + 20 -0.2073174213E+03 -0.53845E-06 0.11602E-05 + 30 -0.2073174239E+03 -0.14416E-06 0.33186E-06 + 40 -0.2073174254E+03 -0.18225E-06 0.32033E-06 + - 10 steepest descent iterations performed + 50 -0.2073174261E+03 -0.41488E-07 0.35597E-07 + 60 -0.2073174265E+03 -0.36490E-07 0.73727E-07 + 70 -0.2073174268E+03 -0.26129E-07 0.87221E-07 + 80 -0.2073174270E+03 -0.29471E-08 0.29003E-07 + 90 -0.2073174270E+03 -0.78802E-09 0.21876E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:10:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073174270E+03 ( -0.98723E+01/ion) + total orbital energy: -0.1437982563E+02 ( -0.29958E+00/electron) + hartree energy : 0.1238870097E+03 ( 0.25810E+01/electron) + exc-corr energy : -0.5116089087E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8401353635E+02 ( -0.40006E+01/ion) + + kinetic (planewave) : 0.1453496400E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3397578184E+03 ( -0.70783E+01/electron) + V_nl (planewave) : -0.1621831020E+01 ( -0.33788E-01/electron) + V_Coul (planewave) : 0.2477740193E+03 ( 0.51620E+01/electron) + V_xc. (planewave) : -0.6612383554E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098932654E+01 + + orbital energies: + 0.2231356E+00 ( 6.072eV) + 0.2011155E+00 ( 5.473eV) + 0.1879472E+00 ( 5.114eV) + 0.1645068E+00 ( 4.476eV) + 0.1580486E+00 ( 4.301eV) + 0.1567150E+00 ( 4.264eV) + 0.1494358E+00 ( 4.066eV) + 0.1330927E+00 ( 3.622eV) + 0.1280016E+00 ( 3.483eV) + 0.1237005E+00 ( 3.366eV) + 0.8769991E-01 ( 2.386eV) + 0.7767370E-01 ( 2.114eV) + 0.7434215E-01 ( 2.023eV) + 0.6582928E-01 ( 1.791eV) + 0.4931478E-01 ( 1.342eV) + 0.4705047E-01 ( 1.280eV) + 0.3561220E-01 ( 0.969eV) + 0.3208484E-01 ( 0.873eV) + 0.2259519E-01 ( 0.615eV) + 0.1331509E-01 ( 0.362eV) + -0.2502658E-01 ( -0.681eV) + -0.3039066E-01 ( -0.827eV) + -0.5226907E-01 ( -1.422eV) + -0.6847085E-01 ( -1.863eV) + -0.6869924E-01 ( -1.869eV) + -0.7385982E-01 ( -2.010eV) + -0.8633736E-01 ( -2.349eV) + -0.1061574E+00 ( -2.889eV) + -0.1242916E+00 ( -3.382eV) + -0.1388452E+00 ( -3.778eV) + -0.1762814E+00 ( -4.797eV) + -0.1772813E+00 ( -4.824eV) + -0.1826825E+00 ( -4.971eV) + -0.1878532E+00 ( -5.112eV) + -0.3128272E+00 ( -8.513eV) + -0.3131731E+00 ( -8.522eV) + -0.4450220E+00 ( -12.110eV) + -0.4452870E+00 ( -12.117eV) + -0.4619086E+00 ( -12.569eV) + -0.4744482E+00 ( -12.910eV) + -0.5807085E+00 ( -15.802eV) + -0.5883672E+00 ( -16.010eV) + -0.5942884E+00 ( -16.172eV) + -0.5977193E+00 ( -16.265eV) + -0.6945446E+00 ( -18.900eV) + -0.6974059E+00 ( -18.978eV) + -0.8081471E+00 ( -21.991eV) + -0.8088365E+00 ( -22.010eV) + + Total PSPW energy : -0.2073174270E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51226 -0.01154 0.00779 ) + ( 0.05313 -0.01796 -0.07135 ) + ( 0.01098 -0.08151 0.03959 ) + =================================================== + |S| = 0.52837E+00 + pressure = -.164E+00 au + = -.481E+02 Mbar + = -.481E+04 GPa + = -.475E+08 atm + + + dE/da = -0.51497 + dE/db = -0.01796 + dE/dc = 0.01681 + dE/dalpha = 1.32813 + dE/dbeta = -0.06630 + dE/dgamma = 0.05891 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602087E+01 + main loop : 0.885312E+02 + epilogue : 0.613630E-01 + total : 0.946134E+02 + cputime/step: 0.433976E+00 ( 204 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.735009E+00 0.360299E-02 + dot products : 0.203422E+02 0.997168E-01 + geodesic : 0.113349E+02 0.555633E-01 + ffm_dgemm : 0.376155E+01 0.184390E-01 + fmf_dgemm : 0.879196E+01 0.430979E-01 + m_diagonalize : 0.993030E-01 0.486779E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144271E+01 0.707208E-02 + local pseudopotentials : 0.780797E-02 0.382744E-04 + non-local pseudopotentials : 0.232141E+02 0.113795E+00 + hartree potentials : 0.396764E-01 0.194492E-03 + ion-ion interaction : 0.349800E+01 0.171471E-01 + structure factors : 0.507024E+00 0.248541E-02 + phase factors : 0.710487E-04 0.348278E-06 + masking and packing : 0.217368E+01 0.106553E-01 + queue fft : 0.311062E+02 0.152481E+00 + queue fft (serial) : 0.216918E+02 0.106332E+00 + queue fft (message passing): 0.822767E+01 0.403317E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:10:52 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 47 -207.31742697 -2.9D-03 1.32813 0.17184 0.00039 0.00228 14556.7 + ok + + Limiting step in negative mode 1 eval=-2.0D-01 grad= 1.8D-02 step=-9.0D-02 + Restricting large step in mode 66 eval= 4.0D+00 step=-3.3D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.15 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:10:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99743862677220 47.99999999999999 2.5613732277989243E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.257 0.000 > + a3=< 1.619 5.710 15.585 > + reciprocal: b1=< 1.102 0.000 -0.114 > + b2=< 0.045 0.386 -0.146 > + b3=< 0.000 0.000 0.403 > + lattice: a= 5.743 b= 16.257 c= 16.677 + alpha= 69.977 beta= 86.752 gamma= 96.666 + omega= 1445.1 + + density cutoff= 21.000 fft= 14x 32x 36( 3289 waves 3289 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3289 waves 3289 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.02016604 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072275658E+03 -0.49208E-03 0.22846E-01 + 20 -0.2072291440E+03 -0.60481E-04 0.16165E-03 + 30 -0.2072294321E+03 -0.14704E-04 0.42919E-04 + 40 -0.2072295676E+03 -0.15047E-04 0.31314E-04 + - 10 steepest descent iterations performed + 50 -0.2072296411E+03 -0.56223E-05 0.38170E-05 + 60 -0.2072297018E+03 -0.62776E-05 0.12560E-04 + - 10 steepest descent iterations performed + 70 -0.2072297324E+03 -0.23645E-05 0.32957E-05 + 80 -0.2072297501E+03 -0.93460E-06 0.44726E-05 + 90 -0.2072297749E+03 -0.17624E-05 0.76706E-05 + - 10 steepest descent iterations performed + 100 -0.2072297819E+03 -0.20881E-06 0.47650E-06 + 110 -0.2072297834E+03 -0.11461E-06 0.26091E-06 + 120 -0.2072297841E+03 -0.55094E-07 0.63319E-07 + 130 -0.2072297855E+03 -0.78737E-07 0.56510E-06 + - 10 steepest descent iterations performed + 140 -0.2072297858E+03 -0.73673E-08 0.15377E-07 + 150 -0.2072297858E+03 -0.37382E-08 0.73002E-08 + 160 -0.2072297858E+03 -0.16439E-08 0.32220E-08 + 170 -0.2072297859E+03 -0.19514E-08 0.62326E-08 + - 10 steepest descent iterations performed + 180 -0.2072297859E+03 -0.95578E-09 0.15405E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072297859E+03 ( -0.98681E+01/ion) + total orbital energy: -0.1385330624E+02 ( -0.28861E+00/electron) + hartree energy : 0.1220154438E+03 ( 0.25420E+01/electron) + exc-corr energy : -0.5119996281E+02 ( -0.10667E+01/electron) + ion-ion energy : -0.8633203362E+02 ( -0.41110E+01/ion) + + kinetic (planewave) : 0.1453049265E+03 ( 0.30272E+01/electron) + V_local (planewave) : -0.3355209228E+03 ( -0.69900E+01/electron) + V_nl (planewave) : -0.1497237018E+01 ( -0.31192E-01/electron) + V_Coul (planewave) : 0.2440308877E+03 ( 0.50840E+01/electron) + V_xc. (planewave) : -0.6617096063E+02 ( -0.13786E+01/electron) + Virial Coefficient : -0.1095339550E+01 + + orbital energies: + 0.2314158E+00 ( 6.297eV) + 0.2089230E+00 ( 5.685eV) + 0.1967420E+00 ( 5.354eV) + 0.1717308E+00 ( 4.673eV) + 0.1647042E+00 ( 4.482eV) + 0.1632219E+00 ( 4.442eV) + 0.1590911E+00 ( 4.329eV) + 0.1430938E+00 ( 3.894eV) + 0.1338016E+00 ( 3.641eV) + 0.1295376E+00 ( 3.525eV) + 0.9692112E-01 ( 2.637eV) + 0.8048339E-01 ( 2.190eV) + 0.7934830E-01 ( 2.159eV) + 0.7561973E-01 ( 2.058eV) + 0.5628202E-01 ( 1.532eV) + 0.5424676E-01 ( 1.476eV) + 0.4404862E-01 ( 1.199eV) + 0.3916915E-01 ( 1.066eV) + 0.2785742E-01 ( 0.758eV) + 0.1734373E-01 ( 0.472eV) + -0.2480136E-01 ( -0.675eV) + -0.3053192E-01 ( -0.831eV) + -0.4758841E-01 ( -1.295eV) + -0.6073869E-01 ( -1.653eV) + -0.6696867E-01 ( -1.822eV) + -0.7457975E-01 ( -2.029eV) + -0.8239860E-01 ( -2.242eV) + -0.1030909E+00 ( -2.805eV) + -0.1193792E+00 ( -3.248eV) + -0.1375802E+00 ( -3.744eV) + -0.1704333E+00 ( -4.638eV) + -0.1721535E+00 ( -4.685eV) + -0.1781174E+00 ( -4.847eV) + -0.1799324E+00 ( -4.896eV) + -0.3063899E+00 ( -8.337eV) + -0.3066597E+00 ( -8.345eV) + -0.4360786E+00 ( -11.866eV) + -0.4363923E+00 ( -11.875eV) + -0.4524516E+00 ( -12.312eV) + -0.4653066E+00 ( -12.662eV) + -0.5741946E+00 ( -15.625eV) + -0.5826151E+00 ( -15.854eV) + -0.5948717E+00 ( -16.187eV) + -0.5990811E+00 ( -16.302eV) + -0.6943840E+00 ( -18.895eV) + -0.6977287E+00 ( -18.986eV) + -0.8025395E+00 ( -21.838eV) + -0.8032473E+00 ( -21.858eV) + + Total PSPW energy : -0.2072297859E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549414E+01 + main loop : 0.165551E+03 + epilogue : 0.570781E-01 + total : 0.171103E+03 + cputime/step: 0.372864E+00 ( 444 evalulations, 176 linesearches) + + +Time spent doing total step + FFTs : 0.128839E+01 0.290178E-02 + dot products : 0.448575E+02 0.101030E+00 + geodesic : 0.266728E+02 0.600739E-01 + ffm_dgemm : 0.899241E+01 0.202532E-01 + fmf_dgemm : 0.181579E+02 0.408961E-01 + m_diagonalize : 0.203196E+00 0.457649E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.278824E+01 0.627983E-02 + local pseudopotentials : 0.111508E-02 0.251145E-05 + non-local pseudopotentials : 0.466017E+02 0.104959E+00 + hartree potentials : 0.764589E-01 0.172205E-03 + ion-ion interaction : 0.517809E+01 0.116624E-01 + structure factors : 0.974563E+00 0.219496E-02 + phase factors : 0.660419E-04 0.148743E-06 + masking and packing : 0.411954E+01 0.927825E-02 + queue fft : 0.595157E+02 0.134044E+00 + queue fft (serial) : 0.416071E+02 0.937098E-01 + queue fft (message passing): 0.155259E+02 0.349682E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:43 2011 <<< + Line search: + step= 0.15 grad=-4.1D-01 hess= 7.0D+00 energy= -207.229786 mode=bracket + new step= 0.03 predicted energy= -207.323367 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99940002194408 47.99999999999999 5.9997805591649467E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.225 0.000 > + a3=< 1.554 5.164 15.792 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.131 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.225 c= 16.687 + alpha= 71.974 beta= 86.756 gamma= 96.665 + omega= 1461.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3346 waves 3346 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3346 waves 3346 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00734938 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:13:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073012281E+03 -0.32828E-03 0.15802E-01 + 20 -0.2073022560E+03 -0.41098E-04 0.10680E-03 + 30 -0.2073024580E+03 -0.10274E-04 0.37134E-04 + 40 -0.2073025565E+03 -0.11607E-04 0.27607E-04 + - 10 steepest descent iterations performed + 50 -0.2073026134E+03 -0.43180E-05 0.29952E-05 + 60 -0.2073026603E+03 -0.48188E-05 0.98167E-05 + - 10 steepest descent iterations performed + 70 -0.2073026837E+03 -0.17682E-05 0.26158E-05 + 80 -0.2073026963E+03 -0.61978E-06 0.31499E-05 + 90 -0.2073027116E+03 -0.95675E-06 0.40419E-05 + - 10 steepest descent iterations performed + 100 -0.2073027154E+03 -0.10773E-06 0.32247E-06 + 110 -0.2073027161E+03 -0.53542E-07 0.16843E-06 + 120 -0.2073027165E+03 -0.19582E-07 0.35456E-07 + 130 -0.2073027169E+03 -0.20569E-07 0.13979E-06 + - 10 steepest descent iterations performed + 140 -0.2073027170E+03 -0.23251E-08 0.53533E-08 + 150 -0.2073027170E+03 -0.11213E-08 0.16545E-08 + 160 -0.2073027170E+03 -0.87502E-09 0.13202E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:16:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073027170E+03 ( -0.98716E+01/ion) + total orbital energy: -0.1427862776E+02 ( -0.29747E+00/electron) + hartree energy : 0.1235055930E+03 ( 0.25730E+01/electron) + exc-corr energy : -0.5116899127E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8448318698E+02 ( -0.40230E+01/ion) + + kinetic (planewave) : 0.1453450343E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3388973421E+03 ( -0.70604E+01/electron) + V_nl (planewave) : -0.1603823929E+01 ( -0.33413E-01/electron) + V_Coul (planewave) : 0.2470111859E+03 ( 0.51461E+01/electron) + V_xc. (planewave) : -0.6613368199E+02 ( -0.13778E+01/electron) + Virial Coefficient : -0.1098239529E+01 + + orbital energies: + 0.2245937E+00 ( 6.112eV) + 0.2029132E+00 ( 5.522eV) + 0.1895414E+00 ( 5.158eV) + 0.1660674E+00 ( 4.519eV) + 0.1595766E+00 ( 4.342eV) + 0.1583964E+00 ( 4.310eV) + 0.1508964E+00 ( 4.106eV) + 0.1348005E+00 ( 3.668eV) + 0.1288496E+00 ( 3.506eV) + 0.1246159E+00 ( 3.391eV) + 0.8956374E-01 ( 2.437eV) + 0.7800728E-01 ( 2.123eV) + 0.7541175E-01 ( 2.052eV) + 0.6806640E-01 ( 1.852eV) + 0.5060895E-01 ( 1.377eV) + 0.4831866E-01 ( 1.315eV) + 0.3699120E-01 ( 1.007eV) + 0.3379013E-01 ( 0.919eV) + 0.2359838E-01 ( 0.642eV) + 0.1410630E-01 ( 0.384eV) + -0.2500179E-01 ( -0.680eV) + -0.3054256E-01 ( -0.831eV) + -0.5140433E-01 ( -1.399eV) + -0.6717703E-01 ( -1.828eV) + -0.6833598E-01 ( -1.860eV) + -0.7410785E-01 ( -2.017eV) + -0.8565039E-01 ( -2.331eV) + -0.1055701E+00 ( -2.873eV) + -0.1231512E+00 ( -3.351eV) + -0.1385263E+00 ( -3.770eV) + -0.1753066E+00 ( -4.770eV) + -0.1760221E+00 ( -4.790eV) + -0.1816454E+00 ( -4.943eV) + -0.1864472E+00 ( -5.074eV) + -0.3117044E+00 ( -8.482eV) + -0.3120759E+00 ( -8.492eV) + -0.4433946E+00 ( -12.065eV) + -0.4436736E+00 ( -12.073eV) + -0.4600667E+00 ( -12.519eV) + -0.4726835E+00 ( -12.862eV) + -0.5794650E+00 ( -15.768eV) + -0.5871799E+00 ( -15.978eV) + -0.5942252E+00 ( -16.170eV) + -0.5978803E+00 ( -16.269eV) + -0.6943979E+00 ( -18.896eV) + -0.6973501E+00 ( -18.976eV) + -0.8071770E+00 ( -21.965eV) + -0.8078650E+00 ( -21.983eV) + + Total PSPW energy : -0.2073027170E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.603646E+01 + main loop : 0.150398E+03 + epilogue : 0.618169E-01 + total : 0.156496E+03 + cputime/step: 0.390644E+00 ( 385 evalulations, 153 linesearches) + + +Time spent doing total step + FFTs : 0.123463E+01 0.320684E-02 + dot products : 0.383045E+02 0.994923E-01 + geodesic : 0.218262E+02 0.566914E-01 + ffm_dgemm : 0.786681E+01 0.204333E-01 + fmf_dgemm : 0.156643E+02 0.406865E-01 + m_diagonalize : 0.177753E+00 0.461697E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.271529E+01 0.705271E-02 + local pseudopotentials : 0.110602E-02 0.287279E-05 + non-local pseudopotentials : 0.406393E+02 0.105557E+00 + hartree potentials : 0.668387E-01 0.173607E-03 + ion-ion interaction : 0.459105E+01 0.119248E-01 + structure factors : 0.865841E+00 0.224894E-02 + phase factors : 0.748634E-04 0.194450E-06 + masking and packing : 0.404648E+01 0.105103E-01 + queue fft : 0.587274E+02 0.152539E+00 + queue fft (serial) : 0.407935E+02 0.105957E+00 + queue fft (message passing): 0.156912E+02 0.407564E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:16:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:16:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991894365261 48.00000000000001 8.1056347390529027E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.542 5.060 15.829 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.219 c= 16.689 + alpha= 72.351 beta= 86.757 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00504537 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:16:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073142949E+03 -0.13584E-04 0.54185E-03 + 20 -0.2073143406E+03 -0.19025E-05 0.50846E-05 + 30 -0.2073143501E+03 -0.53983E-06 0.15175E-05 + 40 -0.2073143559E+03 -0.64746E-06 0.14213E-05 + - 10 steepest descent iterations performed + 50 -0.2073143586E+03 -0.16335E-06 0.16608E-06 + 60 -0.2073143601E+03 -0.14201E-06 0.34518E-06 + 70 -0.2073143612E+03 -0.92825E-07 0.27934E-06 + 80 -0.2073143618E+03 -0.17456E-07 0.15925E-06 + 90 -0.2073143618E+03 -0.22817E-08 0.36567E-08 + 100 -0.2073143618E+03 -0.86693E-09 0.21496E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:17:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073143618E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435574688E+02 ( -0.29908E+00/electron) + hartree energy : 0.1237909216E+03 ( 0.25790E+01/electron) + exc-corr energy : -0.5116295050E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8413109162E+02 ( -0.40062E+01/ion) + + kinetic (planewave) : 0.1453474810E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395429760E+03 ( -0.70738E+01/electron) + V_nl (planewave) : -0.1615746265E+01 ( -0.33661E-01/electron) + V_Coul (planewave) : 0.2475818431E+03 ( 0.51580E+01/electron) + V_xc. (planewave) : -0.6612634872E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098768460E+01 + + orbital energies: + 0.2234554E+00 ( 6.081eV) + 0.2014401E+00 ( 5.482eV) + 0.1882721E+00 ( 5.123eV) + 0.1648997E+00 ( 4.487eV) + 0.1585400E+00 ( 4.314eV) + 0.1570629E+00 ( 4.274eV) + 0.1498161E+00 ( 4.077eV) + 0.1335271E+00 ( 3.633eV) + 0.1283033E+00 ( 3.491eV) + 0.1241120E+00 ( 3.377eV) + 0.8801314E-01 ( 2.395eV) + 0.7769595E-01 ( 2.114eV) + 0.7451889E-01 ( 2.028eV) + 0.6621512E-01 ( 1.802eV) + 0.4968509E-01 ( 1.352eV) + 0.4744197E-01 ( 1.291eV) + 0.3588863E-01 ( 0.977eV) + 0.3249031E-01 ( 0.884eV) + 0.2282134E-01 ( 0.621eV) + 0.1346041E-01 ( 0.366eV) + -0.2503122E-01 ( -0.681eV) + -0.3041590E-01 ( -0.828eV) + -0.5202842E-01 ( -1.416eV) + -0.6820393E-01 ( -1.856eV) + -0.6871026E-01 ( -1.870eV) + -0.7392272E-01 ( -2.012eV) + -0.8620579E-01 ( -2.346eV) + -0.1059788E+00 ( -2.884eV) + -0.1240698E+00 ( -3.376eV) + -0.1387793E+00 ( -3.776eV) + -0.1760319E+00 ( -4.790eV) + -0.1769886E+00 ( -4.816eV) + -0.1824288E+00 ( -4.964eV) + -0.1874878E+00 ( -5.102eV) + -0.3124841E+00 ( -8.503eV) + -0.3128289E+00 ( -8.513eV) + -0.4445540E+00 ( -12.097eV) + -0.4448185E+00 ( -12.104eV) + -0.4615464E+00 ( -12.559eV) + -0.4741094E+00 ( -12.901eV) + -0.5803826E+00 ( -15.793eV) + -0.5880130E+00 ( -16.001eV) + -0.5942822E+00 ( -16.171eV) + -0.5978084E+00 ( -16.267eV) + -0.6945714E+00 ( -18.900eV) + -0.6974498E+00 ( -18.979eV) + -0.8078566E+00 ( -21.983eV) + -0.8085442E+00 ( -22.002eV) + + Total PSPW energy : -0.2073143618E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.606648E+01 + main loop : 0.887590E+02 + epilogue : 0.621300E-01 + total : 0.948876E+02 + cputime/step: 0.392739E+00 ( 226 evalulations, 95 linesearches) + + +Time spent doing total step + FFTs : 0.726489E+00 0.321455E-02 + dot products : 0.220012E+02 0.973506E-01 + geodesic : 0.128061E+02 0.566640E-01 + ffm_dgemm : 0.420163E+01 0.185913E-01 + fmf_dgemm : 0.969813E+01 0.429121E-01 + m_diagonalize : 0.108884E+00 0.481788E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.159302E+01 0.704878E-02 + local pseudopotentials : 0.107408E-02 0.475255E-05 + non-local pseudopotentials : 0.243426E+02 0.107711E+00 + hartree potentials : 0.435662E-01 0.192771E-03 + ion-ion interaction : 0.286651E+01 0.126837E-01 + structure factors : 0.523078E+00 0.231450E-02 + phase factors : 0.751019E-04 0.332309E-06 + masking and packing : 0.243019E+01 0.107530E-01 + queue fft : 0.346263E+02 0.153214E+00 + queue fft (serial) : 0.239357E+02 0.105910E+00 + queue fft (message passing): 0.934754E+01 0.413608E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:17:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:17:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996138106555 48.00000000000000 3.8618934453893417E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.666 0.000 > + a2=< 0.000 16.215 0.000 > + a3=< 1.533 4.990 15.853 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.126 > + b3=< 0.000 0.000 0.396 > + lattice: a= 5.742 b= 16.215 c= 16.690 + alpha= 72.603 beta= 86.758 gamma= 96.664 + omega= 1466.2 + + density cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00353120 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:18:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073096639E+03 -0.47627E-05 0.23261E-03 + 20 -0.2073096775E+03 -0.44266E-06 0.92147E-06 + 30 -0.2073096796E+03 -0.11171E-06 0.29082E-06 + 40 -0.2073096806E+03 -0.11455E-06 0.18267E-06 + - 10 steepest descent iterations performed + 50 -0.2073096811E+03 -0.37774E-07 0.32606E-07 + 60 -0.2073096815E+03 -0.33755E-07 0.83216E-07 + 70 -0.2073096818E+03 -0.20407E-07 0.73778E-07 + 80 -0.2073096819E+03 -0.21929E-08 0.19322E-07 + 90 -0.2073096819E+03 -0.80934E-09 0.15249E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073096819E+03 ( -0.98719E+01/ion) + total orbital energy: -0.1440448200E+02 ( -0.30009E+00/electron) + hartree energy : 0.1239710779E+03 ( 0.25827E+01/electron) + exc-corr energy : -0.5115660087E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8389588638E+02 ( -0.39950E+01/ion) + + kinetic (planewave) : 0.1453222623E+03 ( 0.30275E+01/electron) + V_local (planewave) : -0.3399407457E+03 ( -0.70821E+01/electron) + V_nl (planewave) : -0.1609789147E+01 ( -0.33537E-01/electron) + V_Coul (planewave) : 0.2479421558E+03 ( 0.51655E+01/electron) + V_xc. (planewave) : -0.6611836527E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099120959E+01 + + orbital energies: + 0.2228496E+00 ( 6.064eV) + 0.2008177E+00 ( 5.465eV) + 0.1875966E+00 ( 5.105eV) + 0.1642252E+00 ( 4.469eV) + 0.1577443E+00 ( 4.292eV) + 0.1564212E+00 ( 4.256eV) + 0.1491449E+00 ( 4.058eV) + 0.1327237E+00 ( 3.612eV) + 0.1278454E+00 ( 3.479eV) + 0.1235617E+00 ( 3.362eV) + 0.8739522E-01 ( 2.378eV) + 0.7751324E-01 ( 2.109eV) + 0.7411505E-01 ( 2.017eV) + 0.6548386E-01 ( 1.782eV) + 0.4906661E-01 ( 1.335eV) + 0.4659234E-01 ( 1.268eV) + 0.3532218E-01 ( 0.961eV) + 0.3173000E-01 ( 0.863eV) + 0.2243746E-01 ( 0.611eV) + 0.1323555E-01 ( 0.360eV) + -0.2506763E-01 ( -0.682eV) + -0.3043218E-01 ( -0.828eV) + -0.5231191E-01 ( -1.423eV) + -0.6877090E-01 ( -1.871eV) + -0.6879232E-01 ( -1.872eV) + -0.7376781E-01 ( -2.007eV) + -0.8637629E-01 ( -2.350eV) + -0.1062724E+00 ( -2.892eV) + -0.1245348E+00 ( -3.389eV) + -0.1389061E+00 ( -3.780eV) + -0.1765132E+00 ( -4.803eV) + -0.1775067E+00 ( -4.830eV) + -0.1829154E+00 ( -4.977eV) + -0.1882056E+00 ( -5.121eV) + -0.3133346E+00 ( -8.526eV) + -0.3136845E+00 ( -8.536eV) + -0.4455979E+00 ( -12.125eV) + -0.4458608E+00 ( -12.133eV) + -0.4623145E+00 ( -12.580eV) + -0.4748312E+00 ( -12.921eV) + -0.5811437E+00 ( -15.814eV) + -0.5888143E+00 ( -16.023eV) + -0.5944043E+00 ( -16.175eV) + -0.5977486E+00 ( -16.266eV) + -0.6946353E+00 ( -18.902eV) + -0.6974798E+00 ( -18.980eV) + -0.8085743E+00 ( -22.003eV) + -0.8092659E+00 ( -22.021eV) + + Total PSPW energy : -0.2073096819E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599057E+01 + main loop : 0.763014E+02 + epilogue : 0.605011E-01 + total : 0.823525E+02 + cputime/step: 0.389293E+00 ( 196 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.632909E+00 0.322913E-02 + dot products : 0.187985E+02 0.959106E-01 + geodesic : 0.105282E+02 0.537152E-01 + ffm_dgemm : 0.367409E+01 0.187454E-01 + fmf_dgemm : 0.824211E+01 0.420516E-01 + m_diagonalize : 0.943518E-01 0.481387E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.138045E+01 0.704312E-02 + local pseudopotentials : 0.107002E-02 0.545930E-05 + non-local pseudopotentials : 0.210989E+02 0.107647E+00 + hartree potentials : 0.360341E-01 0.183847E-03 + ion-ion interaction : 0.258110E+01 0.131689E-01 + structure factors : 0.469870E+00 0.239730E-02 + phase factors : 0.710487E-04 0.362494E-06 + masking and packing : 0.205114E+01 0.104650E-01 + queue fft : 0.299466E+02 0.152789E+00 + queue fft (serial) : 0.208351E+02 0.106302E+00 + queue fft (message passing): 0.796932E+01 0.406598E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987887942227 48.00000000000001 1.2112057773094875E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.542 5.060 15.829 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.219 c= 16.689 + alpha= 72.351 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00504496 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:19:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073143444E+03 -0.46413E-05 0.22337E-03 + 20 -0.2073143577E+03 -0.43539E-06 0.90403E-06 + 30 -0.2073143598E+03 -0.10702E-06 0.27020E-06 + 40 -0.2073143608E+03 -0.11201E-06 0.17272E-06 + - 10 steepest descent iterations performed + 50 -0.2073143613E+03 -0.35838E-07 0.29735E-07 + 60 -0.2073143616E+03 -0.32505E-07 0.77364E-07 + 70 -0.2073143619E+03 -0.19985E-07 0.72500E-07 + 80 -0.2073143620E+03 -0.21228E-08 0.19485E-07 + 90 -0.2073143620E+03 -0.79260E-09 0.21007E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:20:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073143620E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435597223E+02 ( -0.29908E+00/electron) + hartree energy : 0.1237907393E+03 ( 0.25790E+01/electron) + exc-corr energy : -0.5116292561E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8413104108E+02 ( -0.40062E+01/ion) + + kinetic (planewave) : 0.1453473443E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395427725E+03 ( -0.70738E+01/electron) + V_nl (planewave) : -0.1615706327E+01 ( -0.33661E-01/electron) + V_Coul (planewave) : 0.2475814785E+03 ( 0.51579E+01/electron) + V_xc. (planewave) : -0.6612631617E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098770103E+01 + + orbital energies: + 0.2234543E+00 ( 6.081eV) + 0.2014434E+00 ( 5.482eV) + 0.1882716E+00 ( 5.123eV) + 0.1648984E+00 ( 4.487eV) + 0.1585329E+00 ( 4.314eV) + 0.1570576E+00 ( 4.274eV) + 0.1498161E+00 ( 4.077eV) + 0.1335287E+00 ( 3.634eV) + 0.1282956E+00 ( 3.491eV) + 0.1241045E+00 ( 3.377eV) + 0.8801277E-01 ( 2.395eV) + 0.7769436E-01 ( 2.114eV) + 0.7451763E-01 ( 2.028eV) + 0.6621742E-01 ( 1.802eV) + 0.4968449E-01 ( 1.352eV) + 0.4744199E-01 ( 1.291eV) + 0.3588867E-01 ( 0.977eV) + 0.3249114E-01 ( 0.884eV) + 0.2282131E-01 ( 0.621eV) + 0.1346079E-01 ( 0.366eV) + -0.2503297E-01 ( -0.681eV) + -0.3041745E-01 ( -0.828eV) + -0.5202995E-01 ( -1.416eV) + -0.6820566E-01 ( -1.856eV) + -0.6871221E-01 ( -1.870eV) + -0.7392477E-01 ( -2.012eV) + -0.8620985E-01 ( -2.346eV) + -0.1059824E+00 ( -2.884eV) + -0.1240739E+00 ( -3.376eV) + -0.1387837E+00 ( -3.777eV) + -0.1760342E+00 ( -4.790eV) + -0.1769907E+00 ( -4.816eV) + -0.1824300E+00 ( -4.964eV) + -0.1874883E+00 ( -5.102eV) + -0.3124925E+00 ( -8.503eV) + -0.3128373E+00 ( -8.513eV) + -0.4445625E+00 ( -12.097eV) + -0.4448270E+00 ( -12.104eV) + -0.4615465E+00 ( -12.559eV) + -0.4741096E+00 ( -12.901eV) + -0.5803830E+00 ( -15.793eV) + -0.5880128E+00 ( -16.001eV) + -0.5942827E+00 ( -16.171eV) + -0.5978095E+00 ( -16.267eV) + -0.6945725E+00 ( -18.900eV) + -0.6974510E+00 ( -18.979eV) + -0.8078646E+00 ( -21.983eV) + -0.8085522E+00 ( -22.002eV) + + Total PSPW energy : -0.2073143620E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599591E+01 + main loop : 0.752995E+02 + epilogue : 0.607500E-01 + total : 0.813562E+02 + cputime/step: 0.390153E+00 ( 193 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.622627E+00 0.322605E-02 + dot products : 0.184803E+02 0.957528E-01 + geodesic : 0.105251E+02 0.545343E-01 + ffm_dgemm : 0.361504E+01 0.187308E-01 + fmf_dgemm : 0.821613E+01 0.425706E-01 + m_diagonalize : 0.938146E-01 0.486086E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.136131E+01 0.705343E-02 + local pseudopotentials : 0.113797E-02 0.589623E-05 + non-local pseudopotentials : 0.206762E+02 0.107130E+00 + hartree potentials : 0.366893E-01 0.190100E-03 + ion-ion interaction : 0.258357E+01 0.133864E-01 + structure factors : 0.460732E+00 0.238721E-02 + phase factors : 0.710487E-04 0.368128E-06 + masking and packing : 0.203779E+01 0.105585E-01 + queue fft : 0.294704E+02 0.152697E+00 + queue fft (serial) : 0.204628E+02 0.106025E+00 + queue fft (message passing): 0.787038E+01 0.407792E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:20:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:20:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.541 5.060 15.829 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.219 c= 16.689 + alpha= 72.351 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00504413 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073143624E+03 -0.84901E-09 0.57829E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:20:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073143624E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435595819E+02 ( -0.29908E+00/electron) + hartree energy : 0.1237908563E+03 ( 0.25790E+01/electron) + exc-corr energy : -0.5116292941E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8413094000E+02 ( -0.40062E+01/ion) + + kinetic (planewave) : 0.1453473751E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395430191E+03 ( -0.70738E+01/electron) + V_nl (planewave) : -0.1615705292E+01 ( -0.33661E-01/electron) + V_Coul (planewave) : 0.2475817126E+03 ( 0.51580E+01/electron) + V_xc. (planewave) : -0.6612632155E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098769986E+01 + + orbital energies: + 0.2234541E+00 ( 6.081eV) + 0.2014432E+00 ( 5.482eV) + 0.1882717E+00 ( 5.123eV) + 0.1648981E+00 ( 4.487eV) + 0.1585333E+00 ( 4.314eV) + 0.1570577E+00 ( 4.274eV) + 0.1498166E+00 ( 4.077eV) + 0.1335288E+00 ( 3.634eV) + 0.1282964E+00 ( 3.491eV) + 0.1241053E+00 ( 3.377eV) + 0.8801270E-01 ( 2.395eV) + 0.7769454E-01 ( 2.114eV) + 0.7451784E-01 ( 2.028eV) + 0.6621739E-01 ( 1.802eV) + 0.4968434E-01 ( 1.352eV) + 0.4744175E-01 ( 1.291eV) + 0.3588859E-01 ( 0.977eV) + 0.3249073E-01 ( 0.884eV) + 0.2282148E-01 ( 0.621eV) + 0.1346130E-01 ( 0.366eV) + -0.2503352E-01 ( -0.681eV) + -0.3041797E-01 ( -0.828eV) + -0.5203019E-01 ( -1.416eV) + -0.6820568E-01 ( -1.856eV) + -0.6871171E-01 ( -1.870eV) + -0.7392431E-01 ( -2.012eV) + -0.8620965E-01 ( -2.346eV) + -0.1059823E+00 ( -2.884eV) + -0.1240736E+00 ( -3.376eV) + -0.1387834E+00 ( -3.777eV) + -0.1760344E+00 ( -4.790eV) + -0.1769908E+00 ( -4.816eV) + -0.1824299E+00 ( -4.964eV) + -0.1874885E+00 ( -5.102eV) + -0.3124917E+00 ( -8.503eV) + -0.3128365E+00 ( -8.513eV) + -0.4445617E+00 ( -12.097eV) + -0.4448262E+00 ( -12.104eV) + -0.4615461E+00 ( -12.559eV) + -0.4741091E+00 ( -12.901eV) + -0.5803835E+00 ( -15.793eV) + -0.5880133E+00 ( -16.001eV) + -0.5942828E+00 ( -16.171eV) + -0.5978096E+00 ( -16.267eV) + -0.6945723E+00 ( -18.900eV) + -0.6974508E+00 ( -18.979eV) + -0.8078640E+00 ( -21.983eV) + -0.8085515E+00 ( -22.002eV) + + Total PSPW energy : -0.2073143624E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.594637E+01 + main loop : 0.344089E+01 + epilogue : 0.622871E-01 + total : 0.944954E+01 + cputime/step: 0.430111E+00 ( 8 evalulations, 3 linesearches) + + +Time spent doing total step + FFTs : 0.329528E-01 0.411910E-02 + dot products : 0.769494E+00 0.961868E-01 + geodesic : 0.351395E+00 0.439244E-01 + ffm_dgemm : 0.131286E+00 0.164107E-01 + fmf_dgemm : 0.287560E+00 0.359450E-01 + m_diagonalize : 0.490904E-02 0.613630E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.564463E-01 0.705579E-02 + local pseudopotentials : 0.110912E-02 0.138640E-03 + non-local pseudopotentials : 0.971510E+00 0.121439E+00 + hartree potentials : 0.166798E-02 0.208497E-03 + ion-ion interaction : 0.286704E+00 0.358380E-01 + structure factors : 0.356967E-01 0.446209E-02 + phase factors : 0.829697E-04 0.103712E-04 + masking and packing : 0.103017E+00 0.128771E-01 + queue fft : 0.123681E+01 0.154601E+00 + queue fft (serial) : 0.854293E+00 0.106787E+00 + queue fft (message passing): 0.335082E+00 0.418853E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:20:48 2011 <<< +warning: line search wanted E= -207.323367 found E= -207.302717 Giving up search, set alpha= 0.00 + + -------- + Step 48 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84680566 9.45478130 4.60681489 + 2 Si 14.0000 5.39627059 11.13974054 11.22797318 + 3 Si 14.0000 1.85062981 14.86039080 4.60919011 + 4 Si 14.0000 5.39244644 5.73413104 11.22559796 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39191058 18.22405163 15.83383798 + 7 Mg 12.0000 2.85116567 2.37047021 0.00095009 + 8 O 8.0000 1.31662228 13.99296358 1.86217108 + 9 O 8.0000 5.92645397 6.60155825 13.97261699 + 10 O 8.0000 4.14870481 10.92747787 1.78299714 + 11 O 8.0000 3.09437144 9.66704396 14.05179093 + 12 O 8.0000 1.31034841 8.58972114 1.86217108 + 13 O 8.0000 5.93272784 12.00480070 13.97261699 + 14 O 8.0000 0.64942108 16.80407496 5.51208973 + 15 O 8.0000 6.59365517 3.79044688 10.32269834 + 16 O 8.0000 3.50489128 16.18854501 5.53267495 + 17 O 8.0000 3.73818497 4.40597683 10.30211312 + 18 O 8.0000 1.92176689 12.45965612 5.51684016 + 19 O 8.0000 5.32130936 8.13486572 10.31794791 + 20 H 1.0000 4.41335844 11.39460892 3.21446198 + 21 H 1.0000 2.82971780 9.19991292 12.62032609 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.218 0.000 > + a3=< 1.540 5.043 15.835 > + a= 5.742 b= 16.218 c= 16.689 + alpha= 72.414 beta= 86.758 gamma= 96.664 + omega= 1464.7 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:20:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.218 0.000 > + a3=< 1.540 5.043 15.835 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.218 c= 16.689 + alpha= 72.414 beta= 86.758 gamma= 96.664 + omega= 1464.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3356 waves 3356 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3356 waves 3356 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00466517 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073152107E+03 -0.34179E-06 0.16456E-04 + 20 -0.2073152117E+03 -0.29458E-07 0.54143E-07 + 30 -0.2073152118E+03 -0.46352E-08 0.11005E-07 + 40 -0.2073152119E+03 -0.19895E-08 0.21543E-08 + 50 -0.2073152119E+03 -0.14784E-08 0.27793E-08 + 60 -0.2073152119E+03 -0.94316E-09 0.72058E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:21:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073152119E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1436786369E+02 ( -0.29933E+00/electron) + hartree energy : 0.1238381296E+03 ( 0.25800E+01/electron) + exc-corr energy : -0.5116171822E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8407232583E+02 ( -0.40034E+01/ion) + + kinetic (planewave) : 0.1453462996E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3396480838E+03 ( -0.70760E+01/electron) + V_nl (planewave) : -0.1617513205E+01 ( -0.33698E-01/electron) + V_Coul (planewave) : 0.2476762591E+03 ( 0.51599E+01/electron) + V_xc. (planewave) : -0.6612482542E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098852628E+01 + + orbital energies: + 0.2232887E+00 ( 6.076eV) + 0.2013004E+00 ( 5.478eV) + 0.1881359E+00 ( 5.119eV) + 0.1647697E+00 ( 4.484eV) + 0.1582170E+00 ( 4.305eV) + 0.1568945E+00 ( 4.269eV) + 0.1496623E+00 ( 4.073eV) + 0.1333151E+00 ( 3.628eV) + 0.1281102E+00 ( 3.486eV) + 0.1239055E+00 ( 3.372eV) + 0.8785934E-01 ( 2.391eV) + 0.7770170E-01 ( 2.114eV) + 0.7444146E-01 ( 2.026eV) + 0.6603084E-01 ( 1.797eV) + 0.4951365E-01 ( 1.347eV) + 0.4728085E-01 ( 1.287eV) + 0.3577376E-01 ( 0.973eV) + 0.3228679E-01 ( 0.879eV) + 0.2274556E-01 ( 0.619eV) + 0.1340091E-01 ( 0.365eV) + -0.2502769E-01 ( -0.681eV) + -0.3040373E-01 ( -0.827eV) + -0.5215431E-01 ( -1.419eV) + -0.6835420E-01 ( -1.860eV) + -0.6869534E-01 ( -1.869eV) + -0.7387797E-01 ( -2.010eV) + -0.8630619E-01 ( -2.349eV) + -0.1060625E+00 ( -2.886eV) + -0.1241658E+00 ( -3.379eV) + -0.1388380E+00 ( -3.778eV) + -0.1761686E+00 ( -4.794eV) + -0.1771086E+00 ( -4.819eV) + -0.1825515E+00 ( -4.968eV) + -0.1876931E+00 ( -5.107eV) + -0.3126787E+00 ( -8.508eV) + -0.3130545E+00 ( -8.519eV) + -0.4448410E+00 ( -12.105eV) + -0.4451045E+00 ( -12.112eV) + -0.4617038E+00 ( -12.564eV) + -0.4742539E+00 ( -12.905eV) + -0.5805463E+00 ( -15.798eV) + -0.5881920E+00 ( -16.006eV) + -0.5942790E+00 ( -16.171eV) + -0.5977538E+00 ( -16.266eV) + -0.6945449E+00 ( -18.900eV) + -0.6974159E+00 ( -18.978eV) + -0.8080508E+00 ( -21.988eV) + -0.8087394E+00 ( -22.007eV) + + Total PSPW energy : -0.2073152119E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51143 -0.01116 0.00750 ) + ( 0.05378 -0.01814 -0.07084 ) + ( 0.01007 -0.08115 0.03988 ) + =================================================== + |S| = 0.52751E+00 + pressure = -.163E+00 au + = -.480E+02 Mbar + = -.480E+04 GPa + = -.474E+08 atm + + + dE/da = -0.51422 + dE/db = -0.01814 + dE/dc = 0.01713 + dE/dalpha = 1.32235 + dE/dbeta = -0.06082 + dE/dgamma = 0.05302 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602445E+01 + main loop : 0.625406E+02 + epilogue : 0.640731E-01 + total : 0.686291E+02 + cputime/step: 0.470230E+00 ( 133 evalulations, 56 linesearches) + + +Time spent doing total step + FFTs : 0.505314E+00 0.379936E-02 + dot products : 0.143412E+02 0.107829E+00 + geodesic : 0.867622E+01 0.652347E-01 + ffm_dgemm : 0.220259E+01 0.165608E-01 + fmf_dgemm : 0.598099E+01 0.449698E-01 + m_diagonalize : 0.659983E-01 0.496228E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.937349E+00 0.704774E-02 + local pseudopotentials : 0.803709E-02 0.604293E-04 + non-local pseudopotentials : 0.162443E+02 0.122137E+00 + hartree potentials : 0.270011E-01 0.203016E-03 + ion-ion interaction : 0.262171E+01 0.197121E-01 + structure factors : 0.347677E+00 0.261411E-02 + phase factors : 0.653267E-04 0.491178E-06 + masking and packing : 0.146037E+01 0.109802E-01 + queue fft : 0.204412E+02 0.153694E+00 + queue fft (serial) : 0.140874E+02 0.105920E+00 + queue fft (message passing): 0.554653E+01 0.417032E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:21:56 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -207.31521188 2.2D-03 1.32235 0.17111 0.00018 0.00110 15221.0 + ok ok + + Limiting step in negative mode 1 eval=-1.8D-01 grad= 2.1D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.18 + Restricting overall step due to uphill motion. alpha= 0.09 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:21:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99846028254724 47.99999999999999 1.5397174527578272E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.244 0.000 > + a3=< 1.580 5.386 15.709 > + reciprocal: b1=< 1.102 0.000 -0.111 > + b2=< 0.045 0.387 -0.137 > + b3=< 0.000 0.000 0.400 > + lattice: a= 5.743 b= 16.244 c= 16.681 + alpha= 71.164 beta= 86.756 gamma= 96.665 + omega= 1455.4 + + density cutoff= 21.000 fft= 14x 32x 36( 3311 waves 3311 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3311 waves 3311 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01223369 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:22:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072433699E+03 -0.13359E-03 0.58651E-02 + 20 -0.2072438259E+03 -0.18864E-04 0.56242E-04 + 30 -0.2072439127E+03 -0.42688E-05 0.13357E-04 + 40 -0.2072439507E+03 -0.39143E-05 0.85639E-05 + 50 -0.2072439836E+03 -0.23334E-05 0.98047E-05 + 60 -0.2072439973E+03 -0.81174E-06 0.28199E-05 + 70 -0.2072440016E+03 -0.21628E-06 0.33203E-06 + 80 -0.2072440029E+03 -0.84862E-07 0.11341E-06 + 90 -0.2072440034E+03 -0.29470E-07 0.54657E-07 + 100 -0.2072440036E+03 -0.46899E-08 0.10799E-07 + 110 -0.2072440036E+03 -0.91168E-09 0.95185E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:23:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072440036E+03 ( -0.98688E+01/ion) + total orbital energy: -0.1412095698E+02 ( -0.29419E+00/electron) + hartree energy : 0.1228612994E+03 ( 0.25596E+01/electron) + exc-corr energy : -0.5116860944E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8522490224E+02 ( -0.40583E+01/ion) + + kinetic (planewave) : 0.1452177736E+03 ( 0.30254E+01/electron) + V_local (planewave) : -0.3374266462E+03 ( -0.70297E+01/electron) + V_nl (planewave) : -0.1502918607E+01 ( -0.31311E-01/electron) + V_Coul (planewave) : 0.2457225987E+03 ( 0.51192E+01/electron) + V_xc. (planewave) : -0.6613176443E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1097239867E+01 + + orbital energies: + 0.2270084E+00 ( 6.177eV) + 0.2051544E+00 ( 5.583eV) + 0.1924621E+00 ( 5.237eV) + 0.1685844E+00 ( 4.587eV) + 0.1616732E+00 ( 4.399eV) + 0.1607190E+00 ( 4.373eV) + 0.1547468E+00 ( 4.211eV) + 0.1383946E+00 ( 3.766eV) + 0.1310176E+00 ( 3.565eV) + 0.1266155E+00 ( 3.445eV) + 0.9167543E-01 ( 2.495eV) + 0.7915320E-01 ( 2.154eV) + 0.7724678E-01 ( 2.102eV) + 0.7098923E-01 ( 1.932eV) + 0.5303099E-01 ( 1.443eV) + 0.5073284E-01 ( 1.381eV) + 0.3961342E-01 ( 1.078eV) + 0.3575737E-01 ( 0.973eV) + 0.2605576E-01 ( 0.709eV) + 0.1555479E-01 ( 0.423eV) + -0.2551828E-01 ( -0.694eV) + -0.3099325E-01 ( -0.843eV) + -0.4971937E-01 ( -1.353eV) + -0.6445542E-01 ( -1.754eV) + -0.6785073E-01 ( -1.846eV) + -0.7439458E-01 ( -2.024eV) + -0.8424162E-01 ( -2.292eV) + -0.1045053E+00 ( -2.844eV) + -0.1221232E+00 ( -3.323eV) + -0.1384665E+00 ( -3.768eV) + -0.1733231E+00 ( -4.716eV) + -0.1751524E+00 ( -4.766eV) + -0.1803063E+00 ( -4.906eV) + -0.1833499E+00 ( -4.989eV) + -0.3097527E+00 ( -8.429eV) + -0.3100085E+00 ( -8.436eV) + -0.4406810E+00 ( -11.992eV) + -0.4409625E+00 ( -11.999eV) + -0.4575571E+00 ( -12.451eV) + -0.4702863E+00 ( -12.797eV) + -0.5779259E+00 ( -15.726eV) + -0.5858439E+00 ( -15.942eV) + -0.5951479E+00 ( -16.195eV) + -0.5990610E+00 ( -16.301eV) + -0.6950288E+00 ( -18.913eV) + -0.6981022E+00 ( -18.996eV) + -0.8056111E+00 ( -21.922eV) + -0.8062954E+00 ( -21.941eV) + + Total PSPW energy : -0.2072440036E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.541113E+01 + main loop : 0.924335E+02 + epilogue : 0.579700E-01 + total : 0.979026E+02 + cputime/step: 0.378826E+00 ( 244 evalulations, 108 linesearches) + + +Time spent doing total step + FFTs : 0.711505E+00 0.291600E-02 + dot products : 0.242859E+02 0.995322E-01 + geodesic : 0.168264E+02 0.689608E-01 + ffm_dgemm : 0.411519E+01 0.168655E-01 + fmf_dgemm : 0.109727E+02 0.449701E-01 + m_diagonalize : 0.124370E+00 0.509714E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.152930E+01 0.626763E-02 + local pseudopotentials : 0.113821E-02 0.466480E-05 + non-local pseudopotentials : 0.258576E+02 0.105974E+00 + hartree potentials : 0.465360E-01 0.190721E-03 + ion-ion interaction : 0.315642E+01 0.129362E-01 + structure factors : 0.564968E+00 0.231544E-02 + phase factors : 0.641346E-04 0.262847E-06 + masking and packing : 0.227174E+01 0.931041E-02 + queue fft : 0.328522E+02 0.134640E+00 + queue fft (serial) : 0.229090E+02 0.938895E-01 + queue fft (message passing): 0.860289E+01 0.352577E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:23:34 2011 <<< + Line search: + step= 0.09 grad=-3.2D-01 hess= 1.2D+01 energy= -207.244004 mode=bracket + new step= 0.01 predicted energy= -207.317379 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:23:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971041189717 48.00000000000000 2.8958810283086223E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.222 0.000 > + a3=< 1.545 5.093 15.817 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.222 c= 16.688 + alpha= 72.231 beta= 86.757 gamma= 96.664 + omega= 1463.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00574861 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:23:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073104628E+03 -0.10265E-03 0.48068E-02 + 20 -0.2073108055E+03 -0.14537E-04 0.43600E-04 + 30 -0.2073108755E+03 -0.35057E-05 0.12209E-04 + 40 -0.2073109086E+03 -0.35423E-05 0.82592E-05 + - 10 steepest descent iterations performed + 50 -0.2073109254E+03 -0.12397E-05 0.11111E-05 + 60 -0.2073109380E+03 -0.12256E-05 0.29670E-05 + 70 -0.2073109472E+03 -0.68721E-06 0.23667E-05 + 80 -0.2073109511E+03 -0.11708E-06 0.11054E-05 + 90 -0.2073109515E+03 -0.16133E-07 0.32064E-07 + 100 -0.2073109516E+03 -0.23235E-08 0.40134E-08 + 110 -0.2073109516E+03 -0.84849E-09 0.16021E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:25:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073109516E+03 ( -0.98720E+01/ion) + total orbital energy: -0.1433255798E+02 ( -0.29859E+00/electron) + hartree energy : 0.1237001803E+03 ( 0.25771E+01/electron) + exc-corr energy : -0.5116455994E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8424192165E+02 ( -0.40115E+01/ion) + + kinetic (planewave) : 0.1453443601E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3393378247E+03 ( -0.70695E+01/electron) + V_nl (planewave) : -0.1611185734E+01 ( -0.33566E-01/electron) + V_Coul (planewave) : 0.2474003607E+03 ( 0.51542E+01/electron) + V_xc. (planewave) : -0.6612826831E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098611036E+01 + + orbital energies: + 0.2238324E+00 ( 6.091eV) + 0.2018384E+00 ( 5.492eV) + 0.1887246E+00 ( 5.135eV) + 0.1651708E+00 ( 4.495eV) + 0.1589889E+00 ( 4.326eV) + 0.1575287E+00 ( 4.287eV) + 0.1500563E+00 ( 4.083eV) + 0.1339027E+00 ( 3.644eV) + 0.1284513E+00 ( 3.495eV) + 0.1241222E+00 ( 3.378eV) + 0.8860032E-01 ( 2.411eV) + 0.7779015E-01 ( 2.117eV) + 0.7484232E-01 ( 2.037eV) + 0.6681371E-01 ( 1.818eV) + 0.4994174E-01 ( 1.359eV) + 0.4770466E-01 ( 1.298eV) + 0.3619694E-01 ( 0.985eV) + 0.3286405E-01 ( 0.894eV) + 0.2299787E-01 ( 0.626eV) + 0.1359914E-01 ( 0.370eV) + -0.2505980E-01 ( -0.682eV) + -0.3052301E-01 ( -0.831eV) + -0.5178324E-01 ( -1.409eV) + -0.6791045E-01 ( -1.848eV) + -0.6867208E-01 ( -1.869eV) + -0.7402227E-01 ( -2.014eV) + -0.8603517E-01 ( -2.341eV) + -0.1057947E+00 ( -2.879eV) + -0.1237798E+00 ( -3.368eV) + -0.1386700E+00 ( -3.773eV) + -0.1758577E+00 ( -4.785eV) + -0.1766968E+00 ( -4.808eV) + -0.1822134E+00 ( -4.958eV) + -0.1871892E+00 ( -5.094eV) + -0.3122102E+00 ( -8.496eV) + -0.3125411E+00 ( -8.505eV) + -0.4441391E+00 ( -12.086eV) + -0.4444129E+00 ( -12.093eV) + -0.4610729E+00 ( -12.547eV) + -0.4736538E+00 ( -12.889eV) + -0.5801595E+00 ( -15.787eV) + -0.5878170E+00 ( -15.995eV) + -0.5943071E+00 ( -16.172eV) + -0.5978678E+00 ( -16.269eV) + -0.6945407E+00 ( -18.900eV) + -0.6974418E+00 ( -18.979eV) + -0.8075952E+00 ( -21.976eV) + -0.8082795E+00 ( -21.995eV) + + Total PSPW energy : -0.2073109516E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.604554E+01 + main loop : 0.959998E+02 + epilogue : 0.622401E-01 + total : 0.102108E+03 + cputime/step: 0.395061E+00 ( 243 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.780727E+00 0.321287E-02 + dot products : 0.238206E+02 0.980270E-01 + geodesic : 0.147081E+02 0.605271E-01 + ffm_dgemm : 0.462788E+01 0.190448E-01 + fmf_dgemm : 0.105702E+02 0.434987E-01 + m_diagonalize : 0.120040E+00 0.493993E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.171400E+01 0.705348E-02 + local pseudopotentials : 0.108004E-02 0.444459E-05 + non-local pseudopotentials : 0.260485E+02 0.107196E+00 + hartree potentials : 0.469031E-01 0.193017E-03 + ion-ion interaction : 0.315347E+01 0.129773E-01 + structure factors : 0.565142E+00 0.232569E-02 + phase factors : 0.658035E-04 0.270796E-06 + masking and packing : 0.255615E+01 0.105192E-01 + queue fft : 0.368830E+02 0.151782E+00 + queue fft (serial) : 0.256740E+02 0.105655E+00 + queue fft (message passing): 0.977153E+01 0.402121E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:25:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:25:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995877938330 47.99999999999999 4.1220616701309609E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.541 5.055 15.830 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.219 c= 16.689 + alpha= 72.368 beta= 86.757 gamma= 96.664 + omega= 1464.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3355 waves 3355 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3355 waves 3355 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00493516 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:25:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073148545E+03 -0.21671E-05 0.77515E-04 + 20 -0.2073148620E+03 -0.29871E-06 0.88775E-06 + 30 -0.2073148633E+03 -0.49122E-07 0.18409E-06 + 40 -0.2073148636E+03 -0.30356E-07 0.55814E-07 + 50 -0.2073148639E+03 -0.19057E-07 0.70157E-07 + 60 -0.2073148640E+03 -0.70438E-08 0.28993E-07 + 70 -0.2073148640E+03 -0.18139E-08 0.47544E-08 + 80 -0.2073148640E+03 -0.91075E-09 0.43027E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:26:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073148640E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435908025E+02 ( -0.29915E+00/electron) + hartree energy : 0.1238043554E+03 ( 0.25793E+01/electron) + exc-corr energy : -0.5116259430E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8411474322E+02 ( -0.40055E+01/ion) + + kinetic (planewave) : 0.1453478477E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395727598E+03 ( -0.70744E+01/electron) + V_nl (planewave) : -0.1616969839E+01 ( -0.33687E-01/electron) + V_Coul (planewave) : 0.2476087109E+03 ( 0.51585E+01/electron) + V_xc. (planewave) : -0.6612590918E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098791145E+01 + + orbital energies: + 0.2233744E+00 ( 6.078eV) + 0.2014068E+00 ( 5.481eV) + 0.1882529E+00 ( 5.123eV) + 0.1648472E+00 ( 4.486eV) + 0.1583965E+00 ( 4.310eV) + 0.1570151E+00 ( 4.273eV) + 0.1498194E+00 ( 4.077eV) + 0.1334956E+00 ( 3.633eV) + 0.1282266E+00 ( 3.489eV) + 0.1240318E+00 ( 3.375eV) + 0.8799886E-01 ( 2.395eV) + 0.7771864E-01 ( 2.115eV) + 0.7451584E-01 ( 2.028eV) + 0.6616050E-01 ( 1.800eV) + 0.4960939E-01 ( 1.350eV) + 0.4740458E-01 ( 1.290eV) + 0.3586996E-01 ( 0.976eV) + 0.3242868E-01 ( 0.882eV) + 0.2281855E-01 ( 0.621eV) + 0.1347210E-01 ( 0.367eV) + -0.2504501E-01 ( -0.682eV) + -0.3042771E-01 ( -0.828eV) + -0.5204912E-01 ( -1.416eV) + -0.6824508E-01 ( -1.857eV) + -0.6870146E-01 ( -1.869eV) + -0.7389965E-01 ( -2.011eV) + -0.8624107E-01 ( -2.347eV) + -0.1060133E+00 ( -2.885eV) + -0.1240830E+00 ( -3.376eV) + -0.1387900E+00 ( -3.777eV) + -0.1760770E+00 ( -4.791eV) + -0.1770271E+00 ( -4.817eV) + -0.1824541E+00 ( -4.965eV) + -0.1875445E+00 ( -5.103eV) + -0.3125639E+00 ( -8.505eV) + -0.3129361E+00 ( -8.515eV) + -0.4446600E+00 ( -12.100eV) + -0.4449238E+00 ( -12.107eV) + -0.4615513E+00 ( -12.560eV) + -0.4741114E+00 ( -12.901eV) + -0.5804297E+00 ( -15.794eV) + -0.5880592E+00 ( -16.002eV) + -0.5942633E+00 ( -16.171eV) + -0.5977797E+00 ( -16.267eV) + -0.6945468E+00 ( -18.900eV) + -0.6974242E+00 ( -18.978eV) + -0.8079342E+00 ( -21.985eV) + -0.8086218E+00 ( -22.004eV) + + Total PSPW energy : -0.2073148640E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600014E+01 + main loop : 0.708431E+02 + epilogue : 0.620322E-01 + total : 0.769052E+02 + cputime/step: 0.395771E+00 ( 179 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.578069E+00 0.322944E-02 + dot products : 0.174311E+02 0.973802E-01 + geodesic : 0.111771E+02 0.624418E-01 + ffm_dgemm : 0.300309E+01 0.167770E-01 + fmf_dgemm : 0.799620E+01 0.446715E-01 + m_diagonalize : 0.895655E-01 0.500366E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.126201E+01 0.705032E-02 + local pseudopotentials : 0.110292E-02 0.616159E-05 + non-local pseudopotentials : 0.194024E+02 0.108393E+00 + hartree potentials : 0.347517E-01 0.194143E-03 + ion-ion interaction : 0.229878E+01 0.128423E-01 + structure factors : 0.416744E+00 0.232818E-02 + phase factors : 0.648499E-04 0.362290E-06 + masking and packing : 0.187618E+01 0.104815E-01 + queue fft : 0.272320E+02 0.152134E+00 + queue fft (serial) : 0.189540E+02 0.105889E+00 + queue fft (message passing): 0.720145E+01 0.402315E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:26:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:26:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.217 0.000 > + a3=< 1.538 5.030 15.839 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.217 c= 16.690 + alpha= 72.460 beta= 86.758 gamma= 96.664 + omega= 1465.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00439577 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:26:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073159152E+03 -0.64407E-06 0.32607E-04 + 20 -0.2073159170E+03 -0.55029E-07 0.87498E-07 + 30 -0.2073159174E+03 -0.27376E-07 0.39809E-07 + 40 -0.2073159176E+03 -0.29134E-07 0.53062E-07 + - 10 steepest descent iterations performed + 50 -0.2073159178E+03 -0.64857E-08 0.52798E-08 + 60 -0.2073159178E+03 -0.37183E-08 0.65215E-08 + 70 -0.2073159178E+03 -0.38048E-08 0.11243E-07 + - 10 steepest descent iterations performed + 80 -0.2073159179E+03 -0.92524E-09 0.46472E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:27:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073159179E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1437644469E+02 ( -0.29951E+00/electron) + hartree energy : 0.1238725038E+03 ( 0.25807E+01/electron) + exc-corr energy : -0.5116093291E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8402989618E+02 ( -0.40014E+01/ion) + + kinetic (planewave) : 0.1453465700E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3397245635E+03 ( -0.70776E+01/electron) + V_nl (planewave) : -0.1619599043E+01 ( -0.33742E-01/electron) + V_Coul (planewave) : 0.2477450075E+03 ( 0.51614E+01/electron) + V_xc. (planewave) : -0.6612385970E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098911482E+01 + + orbital energies: + 0.2232000E+00 ( 6.074eV) + 0.2011726E+00 ( 5.474eV) + 0.1880009E+00 ( 5.116eV) + 0.1646774E+00 ( 4.481eV) + 0.1581521E+00 ( 4.304eV) + 0.1567629E+00 ( 4.266eV) + 0.1495307E+00 ( 4.069eV) + 0.1331585E+00 ( 3.623eV) + 0.1279963E+00 ( 3.483eV) + 0.1236981E+00 ( 3.366eV) + 0.8774919E-01 ( 2.388eV) + 0.7767024E-01 ( 2.114eV) + 0.7437360E-01 ( 2.024eV) + 0.6589840E-01 ( 1.793eV) + 0.4940002E-01 ( 1.344eV) + 0.4708580E-01 ( 1.281eV) + 0.3568498E-01 ( 0.971eV) + 0.3214618E-01 ( 0.875eV) + 0.2269068E-01 ( 0.617eV) + 0.1334573E-01 ( 0.363eV) + -0.2504969E-01 ( -0.682eV) + -0.3041489E-01 ( -0.828eV) + -0.5220033E-01 ( -1.420eV) + -0.6844235E-01 ( -1.862eV) + -0.6870605E-01 ( -1.870eV) + -0.7386746E-01 ( -2.010eV) + -0.8634226E-01 ( -2.350eV) + -0.1060724E+00 ( -2.886eV) + -0.1242153E+00 ( -3.380eV) + -0.1388453E+00 ( -3.778eV) + -0.1762634E+00 ( -4.796eV) + -0.1772455E+00 ( -4.823eV) + -0.1826533E+00 ( -4.970eV) + -0.1878286E+00 ( -5.111eV) + -0.3128477E+00 ( -8.513eV) + -0.3131930E+00 ( -8.522eV) + -0.4449978E+00 ( -12.109eV) + -0.4452633E+00 ( -12.116eV) + -0.4618357E+00 ( -12.567eV) + -0.4743780E+00 ( -12.909eV) + -0.5806683E+00 ( -15.801eV) + -0.5883214E+00 ( -16.009eV) + -0.5942891E+00 ( -16.172eV) + -0.5977306E+00 ( -16.265eV) + -0.6945488E+00 ( -18.900eV) + -0.6974142E+00 ( -18.978eV) + -0.8081464E+00 ( -21.991eV) + -0.8088356E+00 ( -22.010eV) + + Total PSPW energy : -0.2073159179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599843E+01 + main loop : 0.767068E+02 + epilogue : 0.648181E-01 + total : 0.827700E+02 + cputime/step: 0.387408E+00 ( 198 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.636410E+00 0.321419E-02 + dot products : 0.194191E+02 0.980761E-01 + geodesic : 0.108207E+02 0.546502E-01 + ffm_dgemm : 0.394534E+01 0.199260E-01 + fmf_dgemm : 0.794859E+01 0.401444E-01 + m_diagonalize : 0.901344E-01 0.455224E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.139499E+01 0.704538E-02 + local pseudopotentials : 0.109506E-02 0.553059E-05 + non-local pseudopotentials : 0.209107E+02 0.105610E+00 + hartree potentials : 0.350835E-01 0.177190E-03 + ion-ion interaction : 0.229445E+01 0.115882E-01 + structure factors : 0.437890E+00 0.221156E-02 + phase factors : 0.638962E-04 0.322708E-06 + masking and packing : 0.207470E+01 0.104783E-01 + queue fft : 0.302093E+02 0.152572E+00 + queue fft (serial) : 0.210403E+02 0.106264E+00 + queue fft (message passing): 0.801161E+01 0.404627E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:27:56 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:27:56 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996165853091 48.00000000000000 3.8341469085878543E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.666 0.000 > + a2=< 0.000 16.216 0.000 > + a3=< 1.535 5.005 15.848 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.396 > + lattice: a= 5.742 b= 16.216 c= 16.690 + alpha= 72.551 beta= 86.758 gamma= 96.664 + omega= 1465.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00385871 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:28:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073100807E+03 -0.80131E-06 0.32605E-04 + 20 -0.2073100832E+03 -0.95515E-07 0.24640E-06 + 30 -0.2073100837E+03 -0.26129E-07 0.83800E-07 + 40 -0.2073100839E+03 -0.24522E-07 0.40846E-07 + 50 -0.2073100841E+03 -0.11064E-07 0.57829E-07 + 60 -0.2073100841E+03 -0.23872E-08 0.10774E-07 + 70 -0.2073100842E+03 -0.98208E-09 0.73191E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:29:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073100842E+03 ( -0.98719E+01/ion) + total orbital energy: -0.1439340459E+02 ( -0.29986E+00/electron) + hartree energy : 0.1239338284E+03 ( 0.25820E+01/electron) + exc-corr energy : -0.5115806549E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8394500012E+02 ( -0.39974E+01/ion) + + kinetic (planewave) : 0.1453275618E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3398578917E+03 ( -0.70804E+01/electron) + V_nl (planewave) : -0.1610517162E+01 ( -0.33552E-01/electron) + V_Coul (planewave) : 0.2478676569E+03 ( 0.51639E+01/electron) + V_xc. (planewave) : -0.6612021448E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099041121E+01 + + orbital energies: + 0.2229867E+00 ( 6.068eV) + 0.2010064E+00 ( 5.470eV) + 0.1877530E+00 ( 5.109eV) + 0.1643293E+00 ( 4.472eV) + 0.1577922E+00 ( 4.294eV) + 0.1564832E+00 ( 4.258eV) + 0.1493296E+00 ( 4.063eV) + 0.1329208E+00 ( 3.617eV) + 0.1280006E+00 ( 3.483eV) + 0.1237268E+00 ( 3.367eV) + 0.8757114E-01 ( 2.383eV) + 0.7757628E-01 ( 2.111eV) + 0.7423035E-01 ( 2.020eV) + 0.6569737E-01 ( 1.788eV) + 0.4916991E-01 ( 1.338eV) + 0.4674958E-01 ( 1.272eV) + 0.3544244E-01 ( 0.964eV) + 0.3190082E-01 ( 0.868eV) + 0.2251911E-01 ( 0.613eV) + 0.1332943E-01 ( 0.363eV) + -0.2502987E-01 ( -0.681eV) + -0.3038927E-01 ( -0.827eV) + -0.5224958E-01 ( -1.422eV) + -0.6867015E-01 ( -1.869eV) + -0.6873285E-01 ( -1.870eV) + -0.7376292E-01 ( -2.007eV) + -0.8631263E-01 ( -2.349eV) + -0.1062438E+00 ( -2.891eV) + -0.1244661E+00 ( -3.387eV) + -0.1388766E+00 ( -3.779eV) + -0.1763755E+00 ( -4.799eV) + -0.1773369E+00 ( -4.826eV) + -0.1828017E+00 ( -4.974eV) + -0.1880591E+00 ( -5.117eV) + -0.3131933E+00 ( -8.522eV) + -0.3135421E+00 ( -8.532eV) + -0.4453935E+00 ( -12.120eV) + -0.4456560E+00 ( -12.127eV) + -0.4621072E+00 ( -12.575eV) + -0.4746341E+00 ( -12.916eV) + -0.5809918E+00 ( -15.810eV) + -0.5886718E+00 ( -16.019eV) + -0.5943701E+00 ( -16.174eV) + -0.5977357E+00 ( -16.265eV) + -0.6945987E+00 ( -18.901eV) + -0.6974483E+00 ( -18.979eV) + -0.8084384E+00 ( -21.999eV) + -0.8091294E+00 ( -22.018eV) + + Total PSPW energy : -0.2073100842E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599147E+01 + main loop : 0.600641E+02 + epilogue : 0.631249E-01 + total : 0.661187E+02 + cputime/step: 0.395159E+00 ( 152 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.492775E+00 0.324194E-02 + dot products : 0.146393E+02 0.963114E-01 + geodesic : 0.955102E+01 0.628357E-01 + ffm_dgemm : 0.261648E+01 0.172137E-01 + fmf_dgemm : 0.685374E+01 0.450904E-01 + m_diagonalize : 0.769517E-01 0.506261E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.107226E+01 0.705435E-02 + local pseudopotentials : 0.110507E-02 0.727020E-05 + non-local pseudopotentials : 0.162940E+02 0.107197E+00 + hartree potentials : 0.290992E-01 0.191442E-03 + ion-ion interaction : 0.200690E+01 0.132033E-01 + structure factors : 0.355168E+00 0.233663E-02 + phase factors : 0.689030E-04 0.453309E-06 + masking and packing : 0.159659E+01 0.105039E-01 + queue fft : 0.231154E+02 0.152075E+00 + queue fft (serial) : 0.161149E+02 0.106019E+00 + queue fft (message passing): 0.610489E+01 0.401637E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:29:02 2011 <<< +warning: line search wanted E= -207.317379 found E= -207.310952 Flipped sign to alpha= 0.00 + + -------- + Step 49 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84637491 9.45063806 4.60811841 + 2 Si 14.0000 5.39521965 11.13032040 11.23115019 + 3 Si 14.0000 1.85019883 14.85593528 4.61049431 + 4 Si 14.0000 5.39139573 5.72502318 11.22877430 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39043247 18.21064278 15.83831825 + 7 Mg 12.0000 2.85116210 2.37031568 0.00095036 + 8 O 8.0000 1.31644746 13.99070122 1.86269799 + 9 O 8.0000 5.92514710 6.59025724 13.97657062 + 10 O 8.0000 4.14853390 10.92543565 1.78350164 + 11 O 8.0000 3.09306067 9.65552280 14.05576696 + 12 O 8.0000 1.31017360 8.58776908 1.86269799 + 13 O 8.0000 5.93142096 11.99318938 13.97657062 + 14 O 8.0000 0.64890759 16.79881188 5.51364940 + 15 O 8.0000 6.59268698 3.78214657 10.32561920 + 16 O 8.0000 3.50437239 16.18328354 5.53424045 + 17 O 8.0000 3.73722218 4.39767492 10.30502815 + 18 O 8.0000 1.92125140 12.45463092 5.51840118 + 19 O 8.0000 5.32034316 8.12632753 10.32086742 + 20 H 1.0000 4.41305407 11.39142307 3.21537153 + 21 H 1.0000 2.82854050 9.18953538 12.62389708 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.217 0.000 > + a3=< 1.538 5.030 15.839 > + a= 5.742 b= 16.217 c= 16.690 + alpha= 72.460 beta= 86.758 gamma= 96.664 + omega= 1465.1 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:29:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997842165885 47.99999999999999 2.1578341154793179E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.217 0.000 > + a3=< 1.538 5.030 15.839 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.127 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.217 c= 16.690 + alpha= 72.460 beta= 86.758 gamma= 96.664 + omega= 1465.1 + + density cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00439577 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:29:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073159145E+03 -0.81321E-06 0.32420E-04 + 20 -0.2073159170E+03 -0.92193E-07 0.23451E-06 + 30 -0.2073159175E+03 -0.23834E-07 0.75991E-07 + 40 -0.2073159176E+03 -0.18914E-07 0.31143E-07 + 50 -0.2073159178E+03 -0.91513E-08 0.44177E-07 + 60 -0.2073159178E+03 -0.23448E-08 0.10256E-07 + 70 -0.2073159179E+03 -0.79845E-09 0.15495E-08 + 80 -0.2073159179E+03 -0.68877E-09 0.59297E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:30:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073159179E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1437694124E+02 ( -0.29952E+00/electron) + hartree energy : 0.1238719926E+03 ( 0.25807E+01/electron) + exc-corr energy : -0.5116089179E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8402989618E+02 ( -0.40014E+01/ion) + + kinetic (planewave) : 0.1453464032E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3397239855E+03 ( -0.70776E+01/electron) + V_nl (planewave) : -0.1619540163E+01 ( -0.33740E-01/electron) + V_Coul (planewave) : 0.2477439852E+03 ( 0.51613E+01/electron) + V_xc. (planewave) : -0.6612380395E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098915012E+01 + + orbital energies: + 0.2231974E+00 ( 6.074eV) + 0.2011636E+00 ( 5.474eV) + 0.1879928E+00 ( 5.116eV) + 0.1646776E+00 ( 4.481eV) + 0.1581547E+00 ( 4.304eV) + 0.1567656E+00 ( 4.266eV) + 0.1495188E+00 ( 4.069eV) + 0.1331481E+00 ( 3.623eV) + 0.1279980E+00 ( 3.483eV) + 0.1236997E+00 ( 3.366eV) + 0.8774013E-01 ( 2.388eV) + 0.7765802E-01 ( 2.113eV) + 0.7436349E-01 ( 2.024eV) + 0.6588731E-01 ( 1.793eV) + 0.4939371E-01 ( 1.344eV) + 0.4707836E-01 ( 1.281eV) + 0.3567629E-01 ( 0.971eV) + 0.3213809E-01 ( 0.875eV) + 0.2268013E-01 ( 0.617eV) + 0.1333477E-01 ( 0.363eV) + -0.2505443E-01 ( -0.682eV) + -0.3041929E-01 ( -0.828eV) + -0.5220607E-01 ( -1.421eV) + -0.6844826E-01 ( -1.863eV) + -0.6871358E-01 ( -1.870eV) + -0.7387326E-01 ( -2.010eV) + -0.8634340E-01 ( -2.350eV) + -0.1060744E+00 ( -2.886eV) + -0.1242193E+00 ( -3.380eV) + -0.1388449E+00 ( -3.778eV) + -0.1762652E+00 ( -4.796eV) + -0.1772502E+00 ( -4.823eV) + -0.1826587E+00 ( -4.970eV) + -0.1878333E+00 ( -5.111eV) + -0.3128443E+00 ( -8.513eV) + -0.3131896E+00 ( -8.522eV) + -0.4449950E+00 ( -12.109eV) + -0.4452605E+00 ( -12.116eV) + -0.4618484E+00 ( -12.568eV) + -0.4743908E+00 ( -12.909eV) + -0.5806749E+00 ( -15.801eV) + -0.5883282E+00 ( -16.009eV) + -0.5942996E+00 ( -16.172eV) + -0.5977408E+00 ( -16.265eV) + -0.6945598E+00 ( -18.900eV) + -0.6974247E+00 ( -18.978eV) + -0.8081436E+00 ( -21.991eV) + -0.8088328E+00 ( -22.010eV) + + Total PSPW energy : -0.2073159179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51249 -0.01144 0.00772 ) + ( 0.05341 -0.01781 -0.07141 ) + ( 0.01075 -0.08159 0.03961 ) + =================================================== + |S| = 0.52863E+00 + pressure = -.164E+00 au + = -.481E+02 Mbar + = -.481E+04 GPa + = -.475E+08 atm + + + dE/da = -0.51523 + dE/db = -0.01781 + dE/dc = 0.01678 + dE/dalpha = 1.32935 + dE/dbeta = -0.06492 + dE/dgamma = 0.05704 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.598091E+01 + main loop : 0.747169E+02 + epilogue : 0.643070E-01 + total : 0.807621E+02 + cputime/step: 0.442112E+00 ( 169 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.623988E+00 0.369223E-02 + dot products : 0.169802E+02 0.100474E+00 + geodesic : 0.102001E+02 0.603556E-01 + ffm_dgemm : 0.278116E+01 0.164566E-01 + fmf_dgemm : 0.728226E+01 0.430903E-01 + m_diagonalize : 0.825143E-01 0.488250E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119226E+01 0.705481E-02 + local pseudopotentials : 0.806141E-02 0.477006E-04 + non-local pseudopotentials : 0.190032E+02 0.112445E+00 + hartree potentials : 0.322082E-01 0.190581E-03 + ion-ion interaction : 0.319751E+01 0.189202E-01 + structure factors : 0.438202E+00 0.259291E-02 + phase factors : 0.691414E-04 0.409121E-06 + masking and packing : 0.179608E+01 0.106277E-01 + queue fft : 0.257185E+02 0.152181E+00 + queue fft (serial) : 0.179038E+02 0.105939E+00 + queue fft (message passing): 0.682340E+01 0.403751E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:30:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 49 -207.31591786 -7.1D-04 1.32935 0.17198 0.00015 0.00093 15727.6 + ok ok + + Limiting step in negative mode 1 eval=-1.6D-01 grad= 2.0D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.31 + Restricting overall step due to uphill motion. alpha= 0.28 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:30:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99765762757804 48.00000000000000 2.3423724219568953E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.281 0.000 > + a3=< 1.606 5.642 15.598 > + reciprocal: b1=< 1.102 0.000 -0.113 > + b2=< 0.045 0.386 -0.144 > + b3=< 0.000 0.000 0.403 > + lattice: a= 5.743 b= 16.281 c= 16.664 + alpha= 70.210 beta= 86.763 gamma= 96.663 + omega= 1448.5 + + density cutoff= 21.000 fft= 14x 32x 36( 3295 waves 3295 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3295 waves 3295 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01798786 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072333014E+03 -0.40112E-03 0.18352E-01 + 20 -0.2072345987E+03 -0.49798E-04 0.13340E-03 + 30 -0.2072348334E+03 -0.11934E-04 0.34586E-04 + 40 -0.2072349442E+03 -0.12357E-04 0.25761E-04 + - 10 steepest descent iterations performed + 50 -0.2072350038E+03 -0.45024E-05 0.31127E-05 + 60 -0.2072350527E+03 -0.50827E-05 0.10477E-04 + - 10 steepest descent iterations performed + 70 -0.2072350772E+03 -0.18759E-05 0.25589E-05 + 80 -0.2072350912E+03 -0.74490E-06 0.34762E-05 + 90 -0.2072351108E+03 -0.13722E-05 0.61937E-05 + - 10 steepest descent iterations performed + 100 -0.2072351163E+03 -0.16028E-06 0.37954E-06 + 110 -0.2072351174E+03 -0.87597E-07 0.20515E-06 + 120 -0.2072351180E+03 -0.41386E-07 0.51551E-07 + 130 -0.2072351190E+03 -0.57032E-07 0.41716E-06 + - 10 steepest descent iterations performed + 140 -0.2072351192E+03 -0.56838E-08 0.12061E-07 + 150 -0.2072351192E+03 -0.27667E-08 0.53312E-08 + 160 -0.2072351192E+03 -0.12531E-08 0.23196E-08 + 170 -0.2072351193E+03 -0.14441E-08 0.50587E-08 + - 10 steepest descent iterations performed + 180 -0.2072351193E+03 -0.93146E-09 0.11129E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072351193E+03 ( -0.98683E+01/ion) + total orbital energy: -0.1392476429E+02 ( -0.29010E+00/electron) + hartree energy : 0.1221937294E+03 ( 0.25457E+01/electron) + exc-corr energy : -0.5118712106E+02 ( -0.10664E+01/electron) + ion-ion energy : -0.8608417681E+02 ( -0.40992E+01/ion) + + kinetic (planewave) : 0.1452550619E+03 ( 0.30261E+01/electron) + V_local (planewave) : -0.3359136853E+03 ( -0.69982E+01/electron) + V_nl (planewave) : -0.1498927340E+01 ( -0.31228E-01/electron) + V_Coul (planewave) : 0.2443874588E+03 ( 0.50914E+01/electron) + V_xc. (planewave) : -0.6615467227E+02 ( -0.13782E+01/electron) + Virial Coefficient : -0.1095864227E+01 + + orbital energies: + 0.2301277E+00 ( 6.262eV) + 0.2080742E+00 ( 5.662eV) + 0.1954019E+00 ( 5.317eV) + 0.1706756E+00 ( 4.644eV) + 0.1637853E+00 ( 4.457eV) + 0.1624605E+00 ( 4.421eV) + 0.1580003E+00 ( 4.299eV) + 0.1418744E+00 ( 3.861eV) + 0.1325239E+00 ( 3.606eV) + 0.1281710E+00 ( 3.488eV) + 0.9592953E-01 ( 2.610eV) + 0.8036752E-01 ( 2.187eV) + 0.7897856E-01 ( 2.149eV) + 0.7448872E-01 ( 2.027eV) + 0.5568373E-01 ( 1.515eV) + 0.5366003E-01 ( 1.460eV) + 0.4303665E-01 ( 1.171eV) + 0.3858802E-01 ( 1.050eV) + 0.2758622E-01 ( 0.751eV) + 0.1696336E-01 ( 0.462eV) + -0.2493678E-01 ( -0.679eV) + -0.3073850E-01 ( -0.836eV) + -0.4820724E-01 ( -1.312eV) + -0.6160091E-01 ( -1.676eV) + -0.6725244E-01 ( -1.830eV) + -0.7468741E-01 ( -2.032eV) + -0.8316929E-01 ( -2.263eV) + -0.1037504E+00 ( -2.823eV) + -0.1200646E+00 ( -3.267eV) + -0.1380835E+00 ( -3.757eV) + -0.1710787E+00 ( -4.655eV) + -0.1725558E+00 ( -4.696eV) + -0.1784039E+00 ( -4.855eV) + -0.1807026E+00 ( -4.917eV) + -0.3075272E+00 ( -8.368eV) + -0.3077860E+00 ( -8.375eV) + -0.4374989E+00 ( -11.905eV) + -0.4378093E+00 ( -11.913eV) + -0.4538816E+00 ( -12.351eV) + -0.4667488E+00 ( -12.701eV) + -0.5748578E+00 ( -15.643eV) + -0.5829061E+00 ( -15.862eV) + -0.5949639E+00 ( -16.190eV) + -0.5993082E+00 ( -16.308eV) + -0.6944914E+00 ( -18.898eV) + -0.6977732E+00 ( -18.988eV) + -0.8036374E+00 ( -21.868eV) + -0.8043375E+00 ( -21.887eV) + + Total PSPW energy : -0.2072351193E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.538603E+01 + main loop : 0.160890E+03 + epilogue : 0.581031E-01 + total : 0.166334E+03 + cputime/step: 0.369014E+00 ( 436 evalulations, 172 linesearches) + + +Time spent doing total step + FFTs : 0.126359E+01 0.289813E-02 + dot products : 0.431965E+02 0.990746E-01 + geodesic : 0.248859E+02 0.570777E-01 + ffm_dgemm : 0.882993E+01 0.202521E-01 + fmf_dgemm : 0.173344E+02 0.397577E-01 + m_diagonalize : 0.199440E+00 0.457431E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.273367E+01 0.626989E-02 + local pseudopotentials : 0.107598E-02 0.246785E-05 + non-local pseudopotentials : 0.458966E+02 0.105267E+00 + hartree potentials : 0.749311E-01 0.171860E-03 + ion-ion interaction : 0.519088E+01 0.119057E-01 + structure factors : 0.965983E+00 0.221556E-02 + phase factors : 0.760555E-04 0.174439E-06 + masking and packing : 0.403033E+01 0.924388E-02 + queue fft : 0.588326E+02 0.134937E+00 + queue fft (serial) : 0.410173E+02 0.940763E-01 + queue fft (message passing): 0.154253E+02 0.353792E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:09 2011 <<< + Line search: + step= 0.28 grad=-1.9D-01 hess= 1.7D+00 energy= -207.235119 mode=bracket + new step= 0.06 predicted energy= -207.321339 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99942277136922 48.00000000000000 5.7722863078168984E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.230 0.000 > + a3=< 1.552 5.153 15.793 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.131 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.230 c= 16.685 + alpha= 72.009 beta= 86.759 gamma= 96.664 + omega= 1462.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3349 waves 3349 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3349 waves 3349 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00701460 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073049411E+03 -0.26831E-03 0.12719E-01 + 20 -0.2073057867E+03 -0.33639E-04 0.87343E-04 + 30 -0.2073059523E+03 -0.86104E-05 0.29695E-04 + 40 -0.2073060365E+03 -0.98928E-05 0.23635E-04 + - 10 steepest descent iterations performed + 50 -0.2073060838E+03 -0.34785E-05 0.24873E-05 + 60 -0.2073061207E+03 -0.37597E-05 0.77013E-05 + - 10 steepest descent iterations performed + 70 -0.2073061390E+03 -0.14085E-05 0.19987E-05 + 80 -0.2073061493E+03 -0.50654E-06 0.25026E-05 + 90 -0.2073061615E+03 -0.73652E-06 0.32345E-05 + - 10 steepest descent iterations performed + 100 -0.2073061644E+03 -0.82153E-07 0.24359E-06 + 110 -0.2073061649E+03 -0.39440E-07 0.12314E-06 + 120 -0.2073061652E+03 -0.13742E-07 0.25577E-07 + 130 -0.2073061655E+03 -0.14675E-07 0.98439E-07 + - 10 steepest descent iterations performed + 140 -0.2073061655E+03 -0.17403E-08 0.42295E-08 + 150 -0.2073061655E+03 -0.83753E-09 0.12727E-08 + 160 -0.2073061655E+03 -0.83676E-09 0.12850E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:35:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073061655E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1428947775E+02 ( -0.29770E+00/electron) + hartree energy : 0.1235369743E+03 ( 0.25737E+01/electron) + exc-corr energy : -0.5116751378E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8444403323E+02 ( -0.40211E+01/ion) + + kinetic (planewave) : 0.1453447477E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3389668989E+03 ( -0.70618E+01/electron) + V_nl (planewave) : -0.1609441530E+01 ( -0.33530E-01/electron) + V_Coul (planewave) : 0.2470739486E+03 ( 0.51474E+01/electron) + V_xc. (planewave) : -0.6613183352E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098314373E+01 + + orbital energies: + 0.2244226E+00 ( 6.107eV) + 0.2027084E+00 ( 5.516eV) + 0.1893329E+00 ( 5.152eV) + 0.1657879E+00 ( 4.511eV) + 0.1594536E+00 ( 4.339eV) + 0.1581598E+00 ( 4.304eV) + 0.1507465E+00 ( 4.102eV) + 0.1346395E+00 ( 3.664eV) + 0.1287026E+00 ( 3.502eV) + 0.1244369E+00 ( 3.386eV) + 0.8942224E-01 ( 2.433eV) + 0.7800269E-01 ( 2.123eV) + 0.7539992E-01 ( 2.052eV) + 0.6783604E-01 ( 1.846eV) + 0.5052989E-01 ( 1.375eV) + 0.4820595E-01 ( 1.312eV) + 0.3690020E-01 ( 1.004eV) + 0.3364246E-01 ( 0.915eV) + 0.2354038E-01 ( 0.641eV) + 0.1400100E-01 ( 0.381eV) + -0.2505309E-01 ( -0.682eV) + -0.3058746E-01 ( -0.832eV) + -0.5143089E-01 ( -1.400eV) + -0.6728415E-01 ( -1.831eV) + -0.6849737E-01 ( -1.864eV) + -0.7412598E-01 ( -2.017eV) + -0.8580234E-01 ( -2.335eV) + -0.1056340E+00 ( -2.874eV) + -0.1232141E+00 ( -3.353eV) + -0.1385862E+00 ( -3.771eV) + -0.1754187E+00 ( -4.773eV) + -0.1760657E+00 ( -4.791eV) + -0.1816699E+00 ( -4.944eV) + -0.1865869E+00 ( -5.077eV) + -0.3119313E+00 ( -8.488eV) + -0.3122530E+00 ( -8.497eV) + -0.4435423E+00 ( -12.069eV) + -0.4438210E+00 ( -12.077eV) + -0.4602967E+00 ( -12.525eV) + -0.4729114E+00 ( -12.869eV) + -0.5795740E+00 ( -15.771eV) + -0.5872199E+00 ( -15.979eV) + -0.5942159E+00 ( -16.170eV) + -0.5979072E+00 ( -16.270eV) + -0.6943948E+00 ( -18.896eV) + -0.6973408E+00 ( -18.976eV) + -0.8072773E+00 ( -21.967eV) + -0.8079681E+00 ( -21.986eV) + + Total PSPW energy : -0.2073061655E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.604585E+01 + main loop : 0.149812E+03 + epilogue : 0.608101E-01 + total : 0.155919E+03 + cputime/step: 0.394242E+00 ( 380 evalulations, 151 linesearches) + + +Time spent doing total step + FFTs : 0.122592E+01 0.322612E-02 + dot products : 0.378561E+02 0.996214E-01 + geodesic : 0.215595E+02 0.567355E-01 + ffm_dgemm : 0.795710E+01 0.209397E-01 + fmf_dgemm : 0.158894E+02 0.418141E-01 + m_diagonalize : 0.176979E+00 0.465734E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.269310E+01 0.708711E-02 + local pseudopotentials : 0.108695E-02 0.286040E-05 + non-local pseudopotentials : 0.409273E+02 0.107703E+00 + hartree potentials : 0.669036E-01 0.176062E-03 + ion-ion interaction : 0.461267E+01 0.121386E-01 + structure factors : 0.861618E+00 0.226742E-02 + phase factors : 0.720024E-04 0.189480E-06 + masking and packing : 0.401327E+01 0.105612E-01 + queue fft : 0.583045E+02 0.153433E+00 + queue fft (serial) : 0.405700E+02 0.106763E+00 + queue fft (message passing): 0.155083E+02 0.408113E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:35:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:35:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991901386448 47.99999999999999 8.0986135522209679E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.221 0.000 > + a3=< 1.542 5.061 15.828 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.221 c= 16.688 + alpha= 72.347 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00504528 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:35:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073144430E+03 -0.11319E-04 0.42527E-03 + 20 -0.2073144818E+03 -0.16064E-05 0.46104E-05 + 30 -0.2073144892E+03 -0.37672E-06 0.11650E-05 + 40 -0.2073144929E+03 -0.40674E-06 0.82043E-06 + - 10 steepest descent iterations performed + 50 -0.2073144947E+03 -0.12195E-06 0.12020E-06 + 60 -0.2073144959E+03 -0.11857E-06 0.31246E-06 + 70 -0.2073144968E+03 -0.65149E-07 0.22824E-06 + 80 -0.2073144972E+03 -0.11048E-07 0.10269E-06 + 90 -0.2073144972E+03 -0.13133E-08 0.21404E-08 + 100 -0.2073144972E+03 -0.86038E-09 0.31724E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073144972E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435552847E+02 ( -0.29907E+00/electron) + hartree energy : 0.1237887851E+03 ( 0.25789E+01/electron) + exc-corr energy : -0.5116279647E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8413353584E+02 ( -0.40064E+01/ion) + + kinetic (planewave) : 0.1453465779E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395376472E+03 ( -0.70737E+01/electron) + V_nl (planewave) : -0.1615880785E+01 ( -0.33664E-01/electron) + V_Coul (planewave) : 0.2475775702E+03 ( 0.51579E+01/electron) + V_xc. (planewave) : -0.6612614863E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098767571E+01 + + orbital energies: + 0.2234468E+00 ( 6.080eV) + 0.2014458E+00 ( 5.482eV) + 0.1882662E+00 ( 5.123eV) + 0.1648930E+00 ( 4.487eV) + 0.1585276E+00 ( 4.314eV) + 0.1570504E+00 ( 4.274eV) + 0.1498258E+00 ( 4.077eV) + 0.1335382E+00 ( 3.634eV) + 0.1282962E+00 ( 3.491eV) + 0.1241049E+00 ( 3.377eV) + 0.8802930E-01 ( 2.395eV) + 0.7770690E-01 ( 2.115eV) + 0.7453326E-01 ( 2.028eV) + 0.6621963E-01 ( 1.802eV) + 0.4970078E-01 ( 1.352eV) + 0.4745966E-01 ( 1.291eV) + 0.3589998E-01 ( 0.977eV) + 0.3250260E-01 ( 0.884eV) + 0.2283722E-01 ( 0.621eV) + 0.1346662E-01 ( 0.366eV) + -0.2503576E-01 ( -0.681eV) + -0.3042268E-01 ( -0.828eV) + -0.5202396E-01 ( -1.416eV) + -0.6819736E-01 ( -1.856eV) + -0.6871176E-01 ( -1.870eV) + -0.7392579E-01 ( -2.012eV) + -0.8621457E-01 ( -2.346eV) + -0.1059858E+00 ( -2.884eV) + -0.1240732E+00 ( -3.376eV) + -0.1387945E+00 ( -3.777eV) + -0.1760313E+00 ( -4.790eV) + -0.1769769E+00 ( -4.816eV) + -0.1824088E+00 ( -4.964eV) + -0.1874734E+00 ( -5.101eV) + -0.3124887E+00 ( -8.503eV) + -0.3128333E+00 ( -8.513eV) + -0.4445537E+00 ( -12.097eV) + -0.4448183E+00 ( -12.104eV) + -0.4615500E+00 ( -12.560eV) + -0.4741151E+00 ( -12.901eV) + -0.5803736E+00 ( -15.793eV) + -0.5879886E+00 ( -16.000eV) + -0.5942755E+00 ( -16.171eV) + -0.5978166E+00 ( -16.268eV) + -0.6945676E+00 ( -18.900eV) + -0.6974466E+00 ( -18.979eV) + -0.8078620E+00 ( -21.983eV) + -0.8085496E+00 ( -22.002eV) + + Total PSPW energy : -0.2073144972E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602702E+01 + main loop : 0.851890E+02 + epilogue : 0.621462E-01 + total : 0.912782E+02 + cputime/step: 0.394394E+00 ( 216 evalulations, 92 linesearches) + + +Time spent doing total step + FFTs : 0.699044E+00 0.323632E-02 + dot products : 0.209559E+02 0.970183E-01 + geodesic : 0.122327E+02 0.566327E-01 + ffm_dgemm : 0.415924E+01 0.192557E-01 + fmf_dgemm : 0.939745E+01 0.435067E-01 + m_diagonalize : 0.106969E+00 0.495225E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.152973E+01 0.708206E-02 + local pseudopotentials : 0.109100E-02 0.505094E-05 + non-local pseudopotentials : 0.231618E+02 0.107231E+00 + hartree potentials : 0.418868E-01 0.193920E-03 + ion-ion interaction : 0.289161E+01 0.133871E-01 + structure factors : 0.515831E+00 0.238811E-02 + phase factors : 0.748634E-04 0.346590E-06 + masking and packing : 0.229232E+01 0.106126E-01 + queue fft : 0.332507E+02 0.153938E+00 + queue fft (serial) : 0.231028E+02 0.106957E+00 + queue fft (message passing): 0.886884E+01 0.410594E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996137700468 48.00000000000000 3.8622995319315123E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.703 -0.666 0.000 > + a2=< 0.000 16.214 0.000 > + a3=< 1.535 4.999 15.851 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.388 -0.127 > + b3=< 0.000 0.000 0.396 > + lattice: a= 5.742 b= 16.214 c= 16.691 + alpha= 72.573 beta= 86.757 gamma= 96.664 + omega= 1465.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3358 waves 3358 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00374974 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:37:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073103323E+03 -0.39398E-05 0.18719E-03 + 20 -0.2073103437E+03 -0.37683E-06 0.82646E-06 + 30 -0.2073103455E+03 -0.88851E-07 0.25776E-06 + 40 -0.2073103462E+03 -0.84911E-07 0.13237E-06 + 50 -0.2073103470E+03 -0.47906E-07 0.18545E-06 + 60 -0.2073103472E+03 -0.81010E-08 0.37719E-07 + 70 -0.2073103472E+03 -0.11854E-08 0.53814E-08 + 80 -0.2073103472E+03 -0.90574E-09 0.12247E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:38:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073103472E+03 ( -0.98719E+01/ion) + total orbital energy: -0.1439767508E+02 ( -0.29995E+00/electron) + hartree energy : 0.1239485687E+03 ( 0.25823E+01/electron) + exc-corr energy : -0.5115778341E+02 ( -0.10658E+01/electron) + ion-ion energy : -0.8392618662E+02 ( -0.39965E+01/ion) + + kinetic (planewave) : 0.1453282695E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3398919367E+03 ( -0.70811E+01/electron) + V_nl (planewave) : -0.1611278659E+01 ( -0.33568E-01/electron) + V_Coul (planewave) : 0.2478971373E+03 ( 0.51645E+01/electron) + V_xc. (planewave) : -0.6611986657E+02 ( -0.13775E+01/electron) + Virial Coefficient : -0.1099070024E+01 + + orbital energies: + 0.2229440E+00 ( 6.067eV) + 0.2009053E+00 ( 5.467eV) + 0.1876977E+00 ( 5.108eV) + 0.1643013E+00 ( 4.471eV) + 0.1578026E+00 ( 4.294eV) + 0.1564842E+00 ( 4.258eV) + 0.1492467E+00 ( 4.061eV) + 0.1328342E+00 ( 3.615eV) + 0.1279716E+00 ( 3.482eV) + 0.1236943E+00 ( 3.366eV) + 0.8745639E-01 ( 2.380eV) + 0.7753678E-01 ( 2.110eV) + 0.7416413E-01 ( 2.018eV) + 0.6558042E-01 ( 1.785eV) + 0.4912079E-01 ( 1.337eV) + 0.4667098E-01 ( 1.270eV) + 0.3538715E-01 ( 0.963eV) + 0.3183045E-01 ( 0.866eV) + 0.2247004E-01 ( 0.611eV) + 0.1327625E-01 ( 0.361eV) + -0.2503808E-01 ( -0.681eV) + -0.3040432E-01 ( -0.827eV) + -0.5227433E-01 ( -1.422eV) + -0.6872036E-01 ( -1.870eV) + -0.6874613E-01 ( -1.871eV) + -0.7376727E-01 ( -2.007eV) + -0.8631730E-01 ( -2.349eV) + -0.1062411E+00 ( -2.891eV) + -0.1244848E+00 ( -3.387eV) + -0.1388739E+00 ( -3.779eV) + -0.1764374E+00 ( -4.801eV) + -0.1774559E+00 ( -4.829eV) + -0.1828723E+00 ( -4.976eV) + -0.1881196E+00 ( -5.119eV) + -0.3132179E+00 ( -8.523eV) + -0.3135672E+00 ( -8.533eV) + -0.4454447E+00 ( -12.121eV) + -0.4457073E+00 ( -12.128eV) + -0.4621893E+00 ( -12.577eV) + -0.4747087E+00 ( -12.918eV) + -0.5810479E+00 ( -15.811eV) + -0.5887391E+00 ( -16.021eV) + -0.5943920E+00 ( -16.174eV) + -0.5977368E+00 ( -16.265eV) + -0.6946208E+00 ( -18.902eV) + -0.6974705E+00 ( -18.979eV) + -0.8084634E+00 ( -22.000eV) + -0.8091548E+00 ( -22.018eV) + + Total PSPW energy : -0.2073103472E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602563E+01 + main loop : 0.640192E+02 + epilogue : 0.668721E-01 + total : 0.701117E+02 + cputime/step: 0.395180E+00 ( 162 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.531343E+00 0.327989E-02 + dot products : 0.156133E+02 0.963784E-01 + geodesic : 0.997507E+01 0.615745E-01 + ffm_dgemm : 0.281067E+01 0.173498E-01 + fmf_dgemm : 0.721221E+01 0.445198E-01 + m_diagonalize : 0.845425E-01 0.521867E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114646E+01 0.707689E-02 + local pseudopotentials : 0.111389E-02 0.687587E-05 + non-local pseudopotentials : 0.172625E+02 0.106559E+00 + hartree potentials : 0.314617E-01 0.194208E-03 + ion-ion interaction : 0.231675E+01 0.143009E-01 + structure factors : 0.405388E+00 0.250239E-02 + phase factors : 0.691414E-04 0.426799E-06 + masking and packing : 0.170834E+01 0.105453E-01 + queue fft : 0.247294E+02 0.152650E+00 + queue fft (serial) : 0.172709E+02 0.106610E+00 + queue fft (message passing): 0.651115E+01 0.401923E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:38:27 2011 <<< +warning: line search wanted E= -207.321339 found E= -207.306166 Giving up search, set alpha= 0.01 + + -------- + Step 50 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84688150 9.45594048 4.60644247 + 2 Si 14.0000 5.39645672 11.14208136 11.22706550 + 3 Si 14.0000 1.85070569 14.86177253 4.60881750 + 4 Si 14.0000 5.39263252 5.73624931 11.22469047 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39216845 18.22743881 15.83255796 + 7 Mg 12.0000 2.85116976 2.37058303 0.00095001 + 8 O 8.0000 1.31665375 13.99385317 1.86202054 + 9 O 8.0000 5.92668447 6.60416867 13.97148743 + 10 O 8.0000 4.14873907 10.92824356 1.78285300 + 11 O 8.0000 3.09459914 9.66977828 14.05065497 + 12 O 8.0000 1.31037987 8.59038865 1.86202054 + 13 O 8.0000 5.93295834 12.00763319 13.97148743 + 14 O 8.0000 0.64950959 16.80567924 5.51164412 + 15 O 8.0000 6.59382863 3.79234260 10.32186384 + 16 O 8.0000 3.50498420 16.19014267 5.53222768 + 17 O 8.0000 3.73835401 4.40787917 10.30128028 + 18 O 8.0000 1.92185729 12.46108947 5.51639418 + 19 O 8.0000 5.32148092 8.13693237 10.31711379 + 20 H 1.0000 4.41341583 11.39563162 3.21420212 + 21 H 1.0000 2.82992238 9.20239022 12.61930585 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.540 5.045 15.834 > + a= 5.742 b= 16.219 c= 16.689 + alpha= 72.403 beta= 86.758 gamma= 96.664 + omega= 1464.7 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:38:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992079988942 48.00000000000001 7.9200110583599326E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.540 5.045 15.834 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.219 c= 16.689 + alpha= 72.403 beta= 86.758 gamma= 96.664 + omega= 1464.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3356 waves 3356 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3356 waves 3356 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00472009 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:38:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073154683E+03 -0.22671E-05 0.10135E-03 + 20 -0.2073154750E+03 -0.23452E-06 0.52849E-06 + 30 -0.2073154762E+03 -0.64143E-07 0.17577E-06 + 40 -0.2073154767E+03 -0.62783E-07 0.95628E-07 + 50 -0.2073154773E+03 -0.31589E-07 0.12469E-06 + 60 -0.2073154774E+03 -0.57675E-08 0.26809E-07 + 70 -0.2073154774E+03 -0.71799E-09 0.32687E-08 + 80 -0.2073154774E+03 -0.55978E-09 0.56527E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:39:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073154774E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1436590044E+02 ( -0.29929E+00/electron) + hartree energy : 0.1238310095E+03 ( 0.25798E+01/electron) + exc-corr energy : -0.5116191490E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8408172476E+02 ( -0.40039E+01/ion) + + kinetic (planewave) : 0.1453472262E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3396320263E+03 ( -0.70757E+01/electron) + V_nl (planewave) : -0.1618047230E+01 ( -0.33709E-01/electron) + V_Coul (planewave) : 0.2476620190E+03 ( 0.51596E+01/electron) + V_xc. (planewave) : -0.6612507220E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098838490E+01 + + orbital energies: + 0.2233060E+00 ( 6.077eV) + 0.2013222E+00 ( 5.478eV) + 0.1881563E+00 ( 5.120eV) + 0.1647853E+00 ( 4.484eV) + 0.1582300E+00 ( 4.306eV) + 0.1569071E+00 ( 4.270eV) + 0.1496926E+00 ( 4.073eV) + 0.1333475E+00 ( 3.629eV) + 0.1281436E+00 ( 3.487eV) + 0.1239403E+00 ( 3.373eV) + 0.8788565E-01 ( 2.392eV) + 0.7771397E-01 ( 2.115eV) + 0.7446285E-01 ( 2.026eV) + 0.6605384E-01 ( 1.797eV) + 0.4953783E-01 ( 1.348eV) + 0.4731176E-01 ( 1.287eV) + 0.3579690E-01 ( 0.974eV) + 0.3231795E-01 ( 0.879eV) + 0.2276272E-01 ( 0.619eV) + 0.1341291E-01 ( 0.365eV) + -0.2502332E-01 ( -0.681eV) + -0.3040156E-01 ( -0.827eV) + -0.5214144E-01 ( -1.419eV) + -0.6833130E-01 ( -1.859eV) + -0.6869040E-01 ( -1.869eV) + -0.7387952E-01 ( -2.010eV) + -0.8629452E-01 ( -2.348eV) + -0.1060570E+00 ( -2.886eV) + -0.1241531E+00 ( -3.378eV) + -0.1388369E+00 ( -3.778eV) + -0.1761476E+00 ( -4.793eV) + -0.1770866E+00 ( -4.819eV) + -0.1825264E+00 ( -4.967eV) + -0.1876618E+00 ( -5.107eV) + -0.3126442E+00 ( -8.508eV) + -0.3130197E+00 ( -8.518eV) + -0.4447938E+00 ( -12.104eV) + -0.4450572E+00 ( -12.111eV) + -0.4616769E+00 ( -12.563eV) + -0.4742293E+00 ( -12.905eV) + -0.5805171E+00 ( -15.797eV) + -0.5881574E+00 ( -16.005eV) + -0.5942732E+00 ( -16.171eV) + -0.5977583E+00 ( -16.266eV) + -0.6945401E+00 ( -18.900eV) + -0.6974127E+00 ( -18.978eV) + -0.8080189E+00 ( -21.987eV) + -0.8087074E+00 ( -22.006eV) + + Total PSPW energy : -0.2073154774E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51137 -0.01113 0.00749 ) + ( 0.05381 -0.01814 -0.07073 ) + ( 0.01005 -0.08102 0.03980 ) + =================================================== + |S| = 0.52741E+00 + pressure = -.163E+00 au + = -.480E+02 Mbar + = -.480E+04 GPa + = -.474E+08 atm + + + dE/da = -0.51416 + dE/db = -0.01814 + dE/dc = 0.01706 + dE/dalpha = 1.32024 + dE/dbeta = -0.06071 + dE/dgamma = 0.05279 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.604131E+01 + main loop : 0.746989E+02 + epilogue : 0.663331E-01 + total : 0.808066E+02 + cputime/step: 0.455481E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.610675E+00 0.372363E-02 + dot products : 0.169722E+02 0.103489E+00 + geodesic : 0.102654E+02 0.625937E-01 + ffm_dgemm : 0.278063E+01 0.169550E-01 + fmf_dgemm : 0.752063E+01 0.458575E-01 + m_diagonalize : 0.830612E-01 0.506471E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116229E+01 0.708712E-02 + local pseudopotentials : 0.788307E-02 0.480675E-04 + non-local pseudopotentials : 0.195703E+02 0.119331E+00 + hartree potentials : 0.330079E-01 0.201267E-03 + ion-ion interaction : 0.321685E+01 0.196149E-01 + structure factors : 0.438579E+00 0.267426E-02 + phase factors : 0.760555E-04 0.463753E-06 + masking and packing : 0.179971E+01 0.109739E-01 + queue fft : 0.251946E+02 0.153626E+00 + queue fft (serial) : 0.174271E+02 0.106263E+00 + queue fft (message passing): 0.677094E+01 0.412862E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:39:47 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 50 -207.31547743 4.4D-04 1.32024 0.17087 0.00024 0.00160 16292.1 + ok ok + + Limiting step in negative mode 1 eval=-1.5D-01 grad= 1.9D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.34 + Restricting overall step due to uphill motion. alpha= 0.17 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:39:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99847645545614 48.00000000000000 1.5235445438577244E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.253 0.000 > + a3=< 1.578 5.386 15.701 > + reciprocal: b1=< 1.102 0.000 -0.111 > + b2=< 0.045 0.387 -0.137 > + b3=< 0.000 0.000 0.400 > + lattice: a= 5.743 b= 16.253 c= 16.674 + alpha= 71.153 beta= 86.762 gamma= 96.663 + omega= 1455.6 + + density cutoff= 21.000 fft= 14x 32x 36( 3312 waves 3312 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3312 waves 3312 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01227603 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:39:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072420441E+03 -0.13646E-03 0.58560E-02 + 20 -0.2072425188E+03 -0.19683E-04 0.60322E-04 + 30 -0.2072426073E+03 -0.41946E-05 0.13745E-04 + 40 -0.2072426443E+03 -0.38843E-05 0.81807E-05 + 50 -0.2072426781E+03 -0.24391E-05 0.10384E-04 + 60 -0.2072426925E+03 -0.84240E-06 0.31610E-05 + 70 -0.2072426969E+03 -0.21922E-06 0.35784E-06 + 80 -0.2072426982E+03 -0.87854E-07 0.11500E-06 + 90 -0.2072426988E+03 -0.29577E-07 0.56877E-07 + 100 -0.2072426989E+03 -0.48986E-08 0.11283E-07 + 110 -0.2072426989E+03 -0.73003E-09 0.12859E-08 + 120 -0.2072426989E+03 -0.63314E-09 0.64944E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072426989E+03 ( -0.98687E+01/ion) + total orbital energy: -0.1411952225E+02 ( -0.29416E+00/electron) + hartree energy : 0.1228509236E+03 ( 0.25594E+01/electron) + exc-corr energy : -0.5116769843E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8523514762E+02 ( -0.40588E+01/ion) + + kinetic (planewave) : 0.1452115726E+03 ( 0.30252E+01/electron) + V_local (planewave) : -0.3373984222E+03 ( -0.70291E+01/electron) + V_nl (planewave) : -0.1503926887E+01 ( -0.31332E-01/electron) + V_Coul (planewave) : 0.2457018471E+03 ( 0.51188E+01/electron) + V_xc. (planewave) : -0.6613059297E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1097234139E+01 + + orbital energies: + 0.2270387E+00 ( 6.178eV) + 0.2053828E+00 ( 5.589eV) + 0.1923849E+00 ( 5.235eV) + 0.1685737E+00 ( 4.587eV) + 0.1616912E+00 ( 4.400eV) + 0.1604924E+00 ( 4.367eV) + 0.1545966E+00 ( 4.207eV) + 0.1383786E+00 ( 3.766eV) + 0.1310025E+00 ( 3.565eV) + 0.1264952E+00 ( 3.442eV) + 0.9211126E-01 ( 2.506eV) + 0.7903856E-01 ( 2.151eV) + 0.7724908E-01 ( 2.102eV) + 0.7124405E-01 ( 1.939eV) + 0.5325261E-01 ( 1.449eV) + 0.5082316E-01 ( 1.383eV) + 0.3982018E-01 ( 1.084eV) + 0.3585315E-01 ( 0.976eV) + 0.2612552E-01 ( 0.711eV) + 0.1568969E-01 ( 0.427eV) + -0.2562534E-01 ( -0.697eV) + -0.3110459E-01 ( -0.846eV) + -0.4965815E-01 ( -1.351eV) + -0.6435704E-01 ( -1.751eV) + -0.6789561E-01 ( -1.848eV) + -0.7438235E-01 ( -2.024eV) + -0.8429004E-01 ( -2.294eV) + -0.1044970E+00 ( -2.844eV) + -0.1220081E+00 ( -3.320eV) + -0.1385249E+00 ( -3.769eV) + -0.1733180E+00 ( -4.716eV) + -0.1749182E+00 ( -4.760eV) + -0.1801190E+00 ( -4.901eV) + -0.1833087E+00 ( -4.988eV) + -0.3100857E+00 ( -8.438eV) + -0.3102140E+00 ( -8.441eV) + -0.4408159E+00 ( -11.995eV) + -0.4410988E+00 ( -12.003eV) + -0.4574849E+00 ( -12.449eV) + -0.4702395E+00 ( -12.796eV) + -0.5778985E+00 ( -15.726eV) + -0.5857088E+00 ( -15.938eV) + -0.5951158E+00 ( -16.194eV) + -0.5991186E+00 ( -16.303eV) + -0.6949843E+00 ( -18.912eV) + -0.6980649E+00 ( -18.995eV) + -0.8057394E+00 ( -21.925eV) + -0.8064290E+00 ( -21.944eV) + + Total PSPW energy : -0.2072426989E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.541289E+01 + main loop : 0.991569E+02 + epilogue : 0.593040E-01 + total : 0.104629E+03 + cputime/step: 0.385825E+00 ( 257 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.751777E+00 0.292520E-02 + dot products : 0.261465E+02 0.101737E+00 + geodesic : 0.178064E+02 0.692854E-01 + ffm_dgemm : 0.426572E+01 0.165981E-01 + fmf_dgemm : 0.116309E+02 0.452565E-01 + m_diagonalize : 0.128675E+00 0.500683E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.161494E+01 0.628382E-02 + local pseudopotentials : 0.105596E-02 0.410878E-05 + non-local pseudopotentials : 0.285095E+02 0.110932E+00 + hartree potentials : 0.509961E-01 0.198428E-03 + ion-ion interaction : 0.344915E+01 0.134208E-01 + structure factors : 0.602545E+00 0.234453E-02 + phase factors : 0.660419E-04 0.256973E-06 + masking and packing : 0.238675E+01 0.928698E-02 + queue fft : 0.348011E+02 0.135413E+00 + queue fft (serial) : 0.242695E+02 0.944338E-01 + queue fft (message passing): 0.912333E+01 0.354993E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:32 2011 <<< + Line search: + step= 0.17 grad=-1.8D-01 hess= 3.6D+00 energy= -207.242699 mode=bracket + new step= 0.02 predicted energy= -207.317651 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99971224904628 48.00000000000000 2.8775095372424175E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.224 0.000 > + a3=< 1.545 5.095 15.815 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.224 c= 16.687 + alpha= 72.222 beta= 86.758 gamma= 96.664 + omega= 1463.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00579379 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:41:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073107311E+03 -0.10509E-03 0.47846E-02 + 20 -0.2073110896E+03 -0.15337E-04 0.47026E-04 + 30 -0.2073111617E+03 -0.34924E-05 0.12713E-04 + 40 -0.2073111946E+03 -0.36058E-05 0.81385E-05 + - 10 steepest descent iterations performed + 50 -0.2073112117E+03 -0.12547E-05 0.11518E-05 + 60 -0.2073112247E+03 -0.12846E-05 0.33043E-05 + - 10 steepest descent iterations performed + 70 -0.2073112307E+03 -0.44797E-06 0.62402E-06 + 80 -0.2073112340E+03 -0.14934E-06 0.79545E-06 + 90 -0.2073112374E+03 -0.21008E-06 0.90287E-06 + - 10 steepest descent iterations performed + 100 -0.2073112383E+03 -0.25512E-07 0.83162E-07 + 110 -0.2073112385E+03 -0.11948E-07 0.41926E-07 + 120 -0.2073112385E+03 -0.45639E-08 0.95441E-08 + 130 -0.2073112386E+03 -0.35422E-08 0.31073E-07 + 140 -0.2073112387E+03 -0.54766E-09 0.38581E-08 + 150 -0.2073112387E+03 -0.43720E-09 0.62610E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:43:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073112387E+03 ( -0.98720E+01/ion) + total orbital energy: -0.1433110805E+02 ( -0.29856E+00/electron) + hartree energy : 0.1236937303E+03 ( 0.25770E+01/electron) + exc-corr energy : -0.5116459372E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8425011500E+02 ( -0.40119E+01/ion) + + kinetic (planewave) : 0.1453444565E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3393229824E+03 ( -0.70692E+01/electron) + V_nl (planewave) : -0.1611734316E+01 ( -0.33578E-01/electron) + V_Coul (planewave) : 0.2473874605E+03 ( 0.51539E+01/electron) + V_xc. (planewave) : -0.6612830836E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098600995E+01 + + orbital energies: + 0.2238374E+00 ( 6.091eV) + 0.2018621E+00 ( 5.493eV) + 0.1887296E+00 ( 5.136eV) + 0.1651737E+00 ( 4.495eV) + 0.1589774E+00 ( 4.326eV) + 0.1575189E+00 ( 4.286eV) + 0.1500850E+00 ( 4.084eV) + 0.1339343E+00 ( 3.645eV) + 0.1284568E+00 ( 3.496eV) + 0.1241274E+00 ( 3.378eV) + 0.8863988E-01 ( 2.412eV) + 0.7781605E-01 ( 2.117eV) + 0.7487474E-01 ( 2.037eV) + 0.6683623E-01 ( 1.819eV) + 0.4997885E-01 ( 1.360eV) + 0.4774545E-01 ( 1.299eV) + 0.3622463E-01 ( 0.986eV) + 0.3289691E-01 ( 0.895eV) + 0.2303169E-01 ( 0.627eV) + 0.1361787E-01 ( 0.371eV) + -0.2506115E-01 ( -0.682eV) + -0.3052899E-01 ( -0.831eV) + -0.5176950E-01 ( -1.409eV) + -0.6788819E-01 ( -1.847eV) + -0.6866812E-01 ( -1.869eV) + -0.7402371E-01 ( -2.014eV) + -0.8603915E-01 ( -2.341eV) + -0.1057986E+00 ( -2.879eV) + -0.1237744E+00 ( -3.368eV) + -0.1386871E+00 ( -3.774eV) + -0.1758439E+00 ( -4.785eV) + -0.1766668E+00 ( -4.807eV) + -0.1821711E+00 ( -4.957eV) + -0.1871535E+00 ( -5.093eV) + -0.3121986E+00 ( -8.495eV) + -0.3125292E+00 ( -8.504eV) + -0.4441200E+00 ( -12.085eV) + -0.4443939E+00 ( -12.093eV) + -0.4610660E+00 ( -12.546eV) + -0.4736512E+00 ( -12.889eV) + -0.5801306E+00 ( -15.786eV) + -0.5877644E+00 ( -15.994eV) + -0.5942918E+00 ( -16.172eV) + -0.5978777E+00 ( -16.269eV) + -0.6945318E+00 ( -18.899eV) + -0.6974345E+00 ( -18.978eV) + -0.8075853E+00 ( -21.976eV) + -0.8082698E+00 ( -21.994eV) + + Total PSPW energy : -0.2073112387E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.605750E+01 + main loop : 0.136403E+03 + epilogue : 0.623171E-01 + total : 0.142523E+03 + cputime/step: 0.388612E+00 ( 351 evalulations, 141 linesearches) + + +Time spent doing total step + FFTs : 0.112417E+01 0.320276E-02 + dot products : 0.339707E+02 0.967827E-01 + geodesic : 0.192538E+02 0.548541E-01 + ffm_dgemm : 0.693461E+01 0.197567E-01 + fmf_dgemm : 0.145190E+02 0.413648E-01 + m_diagonalize : 0.162781E+00 0.463763E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.247624E+01 0.705482E-02 + local pseudopotentials : 0.112200E-02 0.319658E-05 + non-local pseudopotentials : 0.374543E+02 0.106707E+00 + hartree potentials : 0.651624E-01 0.185648E-03 + ion-ion interaction : 0.430212E+01 0.122567E-01 + structure factors : 0.797052E+00 0.227080E-02 + phase factors : 0.717640E-04 0.204456E-06 + masking and packing : 0.370061E+01 0.105430E-01 + queue fft : 0.531810E+02 0.151513E+00 + queue fft (serial) : 0.370621E+02 0.105590E+00 + queue fft (message passing): 0.140449E+02 0.400139E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:43:55 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:43:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995874967511 48.00000000000001 4.1250324890995671E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.220 0.000 > + a3=< 1.541 5.058 15.829 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.220 c= 16.689 + alpha= 72.358 beta= 86.758 gamma= 96.664 + omega= 1464.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3355 waves 3355 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3355 waves 3355 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00498767 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:44:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073151245E+03 -0.21716E-05 0.76479E-04 + 20 -0.2073151322E+03 -0.30554E-06 0.92518E-06 + 30 -0.2073151334E+03 -0.51138E-07 0.19396E-06 + 40 -0.2073151338E+03 -0.31729E-07 0.59060E-07 + 50 -0.2073151341E+03 -0.19728E-07 0.72707E-07 + 60 -0.2073151342E+03 -0.72876E-08 0.30324E-07 + 70 -0.2073151342E+03 -0.18858E-08 0.48504E-08 + 80 -0.2073151342E+03 -0.90780E-09 0.59408E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:45:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073151342E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1435730362E+02 ( -0.29911E+00/electron) + hartree energy : 0.1237973418E+03 ( 0.25791E+01/electron) + exc-corr energy : -0.5116273975E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8412383956E+02 ( -0.40059E+01/ion) + + kinetic (planewave) : 0.1453485007E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395569331E+03 ( -0.70741E+01/electron) + V_nl (planewave) : -0.1617464322E+01 ( -0.33697E-01/electron) + V_Coul (planewave) : 0.2475946836E+03 ( 0.51582E+01/electron) + V_xc. (planewave) : -0.6612609048E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098778478E+01 + + orbital energies: + 0.2233889E+00 ( 6.079eV) + 0.2014312E+00 ( 5.481eV) + 0.1882698E+00 ( 5.123eV) + 0.1648587E+00 ( 4.486eV) + 0.1583993E+00 ( 4.310eV) + 0.1570190E+00 ( 4.273eV) + 0.1498510E+00 ( 4.078eV) + 0.1335298E+00 ( 3.634eV) + 0.1282492E+00 ( 3.490eV) + 0.1240556E+00 ( 3.376eV) + 0.8802882E-01 ( 2.395eV) + 0.7773529E-01 ( 2.115eV) + 0.7454069E-01 ( 2.028eV) + 0.6618590E-01 ( 1.801eV) + 0.4963746E-01 ( 1.351eV) + 0.4743878E-01 ( 1.291eV) + 0.3589507E-01 ( 0.977eV) + 0.3246167E-01 ( 0.883eV) + 0.2284122E-01 ( 0.622eV) + 0.1348712E-01 ( 0.367eV) + -0.2504254E-01 ( -0.681eV) + -0.3042798E-01 ( -0.828eV) + -0.5203631E-01 ( -1.416eV) + -0.6822230E-01 ( -1.856eV) + -0.6869679E-01 ( -1.869eV) + -0.7390179E-01 ( -2.011eV) + -0.8623537E-01 ( -2.347eV) + -0.1060118E+00 ( -2.885eV) + -0.1240736E+00 ( -3.376eV) + -0.1387959E+00 ( -3.777eV) + -0.1760587E+00 ( -4.791eV) + -0.1770035E+00 ( -4.817eV) + -0.1824247E+00 ( -4.964eV) + -0.1875117E+00 ( -5.102eV) + -0.3125398E+00 ( -8.505eV) + -0.3129117E+00 ( -8.515eV) + -0.4446245E+00 ( -12.099eV) + -0.4448882E+00 ( -12.106eV) + -0.4615281E+00 ( -12.559eV) + -0.4740911E+00 ( -12.901eV) + -0.5804002E+00 ( -15.794eV) + -0.5880193E+00 ( -16.001eV) + -0.5942540E+00 ( -16.171eV) + -0.5977849E+00 ( -16.267eV) + -0.6945402E+00 ( -18.900eV) + -0.6974193E+00 ( -18.978eV) + -0.8079121E+00 ( -21.985eV) + -0.8085998E+00 ( -22.003eV) + + Total PSPW energy : -0.2073151342E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.599854E+01 + main loop : 0.719912E+02 + epilogue : 0.613999E-01 + total : 0.780512E+02 + cputime/step: 0.395556E+00 ( 182 evalulations, 78 linesearches) + + +Time spent doing total step + FFTs : 0.586818E+00 0.322428E-02 + dot products : 0.176939E+02 0.972193E-01 + geodesic : 0.113776E+02 0.625145E-01 + ffm_dgemm : 0.306112E+01 0.168193E-01 + fmf_dgemm : 0.813531E+01 0.446995E-01 + m_diagonalize : 0.910931E-01 0.500511E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.128410E+01 0.705549E-02 + local pseudopotentials : 0.104904E-02 0.576397E-05 + non-local pseudopotentials : 0.197010E+02 0.108247E+00 + hartree potentials : 0.350080E-01 0.192351E-03 + ion-ion interaction : 0.229340E+01 0.126011E-01 + structure factors : 0.426842E+00 0.234528E-02 + phase factors : 0.700951E-04 0.385138E-06 + masking and packing : 0.193872E+01 0.106523E-01 + queue fft : 0.277448E+02 0.152444E+00 + queue fft (serial) : 0.192571E+02 0.105808E+00 + queue fft (message passing): 0.738046E+01 0.405520E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:45:13 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:45:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.218 0.000 > + a3=< 1.538 5.033 15.838 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.218 c= 16.690 + alpha= 72.449 beta= 86.758 gamma= 96.664 + omega= 1465.0 + + density cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3357 waves 3357 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00445307 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:45:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073152770E+03 -0.61527E-06 0.31536E-04 + 20 -0.2073152786E+03 -0.52132E-07 0.85202E-07 + 30 -0.2073152790E+03 -0.24512E-07 0.36076E-07 + 40 -0.2073152792E+03 -0.26517E-07 0.45341E-07 + - 10 steepest descent iterations performed + 50 -0.2073152793E+03 -0.59925E-08 0.46231E-08 + 60 -0.2073152794E+03 -0.35670E-08 0.60176E-08 + 70 -0.2073152794E+03 -0.35824E-08 0.10644E-07 + - 10 steepest descent iterations performed + 80 -0.2073152794E+03 -0.86774E-09 0.41639E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:46:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073152794E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1437446757E+02 ( -0.29947E+00/electron) + hartree energy : 0.1238641355E+03 ( 0.25805E+01/electron) + exc-corr energy : -0.5116096613E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8403959850E+02 ( -0.40019E+01/ion) + + kinetic (planewave) : 0.1453444956E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3397054270E+03 ( -0.70772E+01/electron) + V_nl (planewave) : -0.1617918921E+01 ( -0.33707E-01/electron) + V_Coul (planewave) : 0.2477282711E+03 ( 0.51610E+01/electron) + V_xc. (planewave) : -0.6612388831E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098899291E+01 + + orbital energies: + 0.2232168E+00 ( 6.074eV) + 0.2012034E+00 ( 5.475eV) + 0.1880267E+00 ( 5.117eV) + 0.1646878E+00 ( 4.481eV) + 0.1581459E+00 ( 4.303eV) + 0.1568254E+00 ( 4.267eV) + 0.1495625E+00 ( 4.070eV) + 0.1331938E+00 ( 3.624eV) + 0.1280138E+00 ( 3.483eV) + 0.1237990E+00 ( 3.369eV) + 0.8776700E-01 ( 2.388eV) + 0.7768525E-01 ( 2.114eV) + 0.7438673E-01 ( 2.024eV) + 0.6592909E-01 ( 1.794eV) + 0.4944289E-01 ( 1.345eV) + 0.4711006E-01 ( 1.282eV) + 0.3571606E-01 ( 0.972eV) + 0.3217423E-01 ( 0.876eV) + 0.2270408E-01 ( 0.618eV) + 0.1336612E-01 ( 0.364eV) + -0.2504920E-01 ( -0.682eV) + -0.3041616E-01 ( -0.828eV) + -0.5219382E-01 ( -1.420eV) + -0.6841904E-01 ( -1.862eV) + -0.6870192E-01 ( -1.869eV) + -0.7387386E-01 ( -2.010eV) + -0.8634248E-01 ( -2.350eV) + -0.1060728E+00 ( -2.886eV) + -0.1241936E+00 ( -3.380eV) + -0.1388371E+00 ( -3.778eV) + -0.1762411E+00 ( -4.796eV) + -0.1771603E+00 ( -4.821eV) + -0.1826174E+00 ( -4.969eV) + -0.1878021E+00 ( -5.110eV) + -0.3128415E+00 ( -8.513eV) + -0.3131894E+00 ( -8.522eV) + -0.4449759E+00 ( -12.109eV) + -0.4452399E+00 ( -12.116eV) + -0.4618021E+00 ( -12.566eV) + -0.4743465E+00 ( -12.908eV) + -0.5806435E+00 ( -15.800eV) + -0.5882966E+00 ( -16.008eV) + -0.5942849E+00 ( -16.171eV) + -0.5977330E+00 ( -16.265eV) + -0.6945401E+00 ( -18.900eV) + -0.6974047E+00 ( -18.977eV) + -0.8081411E+00 ( -21.991eV) + -0.8088303E+00 ( -22.010eV) + + Total PSPW energy : -0.2073152794E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.594843E+01 + main loop : 0.735148E+02 + epilogue : 0.641692E-01 + total : 0.795274E+02 + cputime/step: 0.369421E+00 ( 199 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.642897E+00 0.323064E-02 + dot products : 0.179424E+02 0.901628E-01 + geodesic : 0.105316E+02 0.529225E-01 + ffm_dgemm : 0.361556E+01 0.181686E-01 + fmf_dgemm : 0.788751E+01 0.396357E-01 + m_diagonalize : 0.909700E-01 0.457136E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.140132E+01 0.704182E-02 + local pseudopotentials : 0.107503E-02 0.540216E-05 + non-local pseudopotentials : 0.197036E+02 0.990130E-01 + hartree potentials : 0.331397E-01 0.166531E-03 + ion-ion interaction : 0.229454E+01 0.115303E-01 + structure factors : 0.421516E+00 0.211817E-02 + phase factors : 0.691414E-04 0.347444E-06 + masking and packing : 0.196217E+01 0.986016E-02 + queue fft : 0.292541E+02 0.147006E+00 + queue fft (serial) : 0.208744E+02 0.104896E+00 + queue fft (message passing): 0.725707E+01 0.364677E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:46:32 2011 <<< +warning: line search wanted E= -207.317651 found E= -207.311239 Giving up search, set alpha= 0.00 + + -------- + Step 51 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84708358 9.45806330 4.60575986 + 2 Si 14.0000 5.39695032 11.14680552 11.22540180 + 3 Si 14.0000 1.85090788 14.86410231 4.60813454 + 4 Si 14.0000 5.39312602 5.74076651 11.22302713 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39286068 18.23418218 15.83021180 + 7 Mg 12.0000 2.85117322 2.37068664 0.00094987 + 8 O 8.0000 1.31673612 13.99510152 1.86174461 + 9 O 8.0000 5.92729778 6.60976730 13.96941706 + 10 O 8.0000 4.14882140 10.92935773 1.78258880 + 11 O 8.0000 3.09521250 9.67551109 14.04857287 + 12 O 8.0000 1.31046223 8.59143102 1.86174461 + 13 O 8.0000 5.93357167 12.01343780 13.96941706 + 14 O 8.0000 0.64974952 16.80842146 5.51082738 + 15 O 8.0000 6.59428439 3.79644736 10.32033429 + 16 O 8.0000 3.50522844 16.19288218 5.53140789 + 17 O 8.0000 3.73880546 4.41198664 10.29975378 + 18 O 8.0000 1.92209895 12.46367366 5.51557673 + 19 O 8.0000 5.32193495 8.14119516 10.31558494 + 20 H 1.0000 4.41356058 11.39730983 3.21372582 + 21 H 1.0000 2.83047332 9.20755899 12.61743585 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.220 0.000 > + a3=< 1.541 5.052 15.831 > + a= 5.742 b= 16.220 c= 16.689 + alpha= 72.381 beta= 86.758 gamma= 96.664 + omega= 1464.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:46:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996031045679 48.00000000000000 3.9689543214649348E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.220 0.000 > + a3=< 1.541 5.052 15.831 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.220 c= 16.689 + alpha= 72.381 beta= 86.758 gamma= 96.664 + omega= 1464.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3355 waves 3355 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3355 waves 3355 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00485381 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:46:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073145897E+03 -0.30607E-06 0.17069E-04 + 20 -0.2073145906E+03 -0.24879E-07 0.38388E-07 + 30 -0.2073145907E+03 -0.10853E-07 0.13623E-07 + 40 -0.2073145908E+03 -0.12011E-07 0.19596E-07 + - 10 steepest descent iterations performed + 50 -0.2073145909E+03 -0.27150E-08 0.16422E-08 + 60 -0.2073145909E+03 -0.16466E-08 0.20882E-08 + 70 -0.2073145909E+03 -0.17180E-08 0.52525E-08 + - 10 steepest descent iterations performed + 80 -0.2073145909E+03 -0.84223E-09 0.25826E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:47:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073145909E+03 ( -0.98721E+01/ion) + total orbital energy: -0.1436228331E+02 ( -0.29921E+00/electron) + hartree energy : 0.1238127105E+03 ( 0.25794E+01/electron) + exc-corr energy : -0.5116212729E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8410278360E+02 ( -0.40049E+01/ion) + + kinetic (planewave) : 0.1453455330E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3395915938E+03 ( -0.70748E+01/electron) + V_nl (planewave) : -0.1616329708E+01 ( -0.33674E-01/electron) + V_Coul (planewave) : 0.2476254210E+03 ( 0.51589E+01/electron) + V_xc. (planewave) : -0.6612531377E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098814756E+01 + + orbital energies: + 0.2233356E+00 ( 6.077eV) + 0.2013653E+00 ( 5.479eV) + 0.1882048E+00 ( 5.121eV) + 0.1648190E+00 ( 4.485eV) + 0.1583749E+00 ( 4.310eV) + 0.1569925E+00 ( 4.272eV) + 0.1497650E+00 ( 4.075eV) + 0.1334406E+00 ( 3.631eV) + 0.1281761E+00 ( 3.488eV) + 0.1239786E+00 ( 3.374eV) + 0.8796515E-01 ( 2.394eV) + 0.7769653E-01 ( 2.114eV) + 0.7448638E-01 ( 2.027eV) + 0.6611273E-01 ( 1.799eV) + 0.4958202E-01 ( 1.349eV) + 0.4736669E-01 ( 1.289eV) + 0.3583471E-01 ( 0.975eV) + 0.3238163E-01 ( 0.881eV) + 0.2279548E-01 ( 0.620eV) + 0.1344530E-01 ( 0.366eV) + -0.2505975E-01 ( -0.682eV) + -0.3044124E-01 ( -0.828eV) + -0.5206892E-01 ( -1.417eV) + -0.6828045E-01 ( -1.858eV) + -0.6871841E-01 ( -1.870eV) + -0.7390372E-01 ( -2.011eV) + -0.8626493E-01 ( -2.347eV) + -0.1060269E+00 ( -2.885eV) + -0.1241075E+00 ( -3.377eV) + -0.1388015E+00 ( -3.777eV) + -0.1761082E+00 ( -4.792eV) + -0.1770518E+00 ( -4.818eV) + -0.1824761E+00 ( -4.965eV) + -0.1875829E+00 ( -5.104eV) + -0.3126084E+00 ( -8.507eV) + -0.3129809E+00 ( -8.517eV) + -0.4447213E+00 ( -12.102eV) + -0.4449852E+00 ( -12.109eV) + -0.4616160E+00 ( -12.561eV) + -0.4741753E+00 ( -12.903eV) + -0.5804730E+00 ( -15.796eV) + -0.5880946E+00 ( -16.003eV) + -0.5942775E+00 ( -16.171eV) + -0.5977934E+00 ( -16.267eV) + -0.6945637E+00 ( -18.900eV) + -0.6974384E+00 ( -18.978eV) + -0.8079766E+00 ( -21.986eV) + -0.8086644E+00 ( -22.005eV) + + Total PSPW energy : -0.2073145909E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51139 -0.01092 0.00732 ) + ( 0.05429 -0.01798 -0.07079 ) + ( 0.00952 -0.08114 0.03994 ) + =================================================== + |S| = 0.52749E+00 + pressure = -.163E+00 au + = -.480E+02 Mbar + = -.480E+04 GPa + = -.474E+08 atm + + + dE/da = -0.51424 + dE/db = -0.01798 + dE/dc = 0.01713 + dE/dalpha = 1.32232 + dE/dbeta = -0.05753 + dE/dgamma = 0.04910 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.600278E+01 + main loop : 0.771739E+02 + epilogue : 0.666590E-01 + total : 0.832433E+02 + cputime/step: 0.414913E+00 ( 186 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.668477E+00 0.359396E-02 + dot products : 0.174981E+02 0.940760E-01 + geodesic : 0.899764E+01 0.483744E-01 + ffm_dgemm : 0.343739E+01 0.184806E-01 + fmf_dgemm : 0.724419E+01 0.389472E-01 + m_diagonalize : 0.824876E-01 0.443482E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.131020E+01 0.704408E-02 + local pseudopotentials : 0.866103E-02 0.465647E-04 + non-local pseudopotentials : 0.198399E+02 0.106666E+00 + hartree potentials : 0.312200E-01 0.167849E-03 + ion-ion interaction : 0.319707E+01 0.171885E-01 + structure factors : 0.455816E+00 0.245062E-02 + phase factors : 0.689030E-04 0.370446E-06 + masking and packing : 0.182424E+01 0.980774E-02 + queue fft : 0.273495E+02 0.147040E+00 + queue fft (serial) : 0.195611E+02 0.105167E+00 + queue fft (message passing): 0.672896E+01 0.361772E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:47:55 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 51 -207.31459092 8.9D-04 1.32232 0.17107 0.00009 0.00062 16780.1 + ok ok + + Limiting step in negative mode 1 eval=-5.6D+00 grad= 1.3D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-1.6D-01 grad= 1.6D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.12 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:47:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99960726418183 47.99999999999998 3.9273581817411696E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.255 0.000 > + a3=< 1.558 5.221 15.763 > + reciprocal: b1=< 1.102 0.000 -0.109 > + b2=< 0.045 0.387 -0.133 > + b3=< 0.000 0.000 0.399 > + lattice: a= 5.743 b= 16.255 c= 16.678 + alpha= 71.756 beta= 86.763 gamma= 96.664 + omega= 1461.5 + + density cutoff= 21.000 fft= 14x 36x 36( 3348 waves 3348 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3348 waves 3348 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00781178 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:48:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073088032E+03 -0.34254E-04 0.13385E-02 + 20 -0.2073089160E+03 -0.44060E-05 0.11063E-04 + 30 -0.2073089373E+03 -0.11757E-05 0.31926E-05 + 40 -0.2073089490E+03 -0.12921E-05 0.28100E-05 + - 10 steepest descent iterations performed + 50 -0.2073089547E+03 -0.36753E-06 0.30236E-06 + 60 -0.2073089582E+03 -0.35933E-06 0.80296E-06 + 70 -0.2073089612E+03 -0.23347E-06 0.79967E-06 + 80 -0.2073089625E+03 -0.40210E-07 0.39283E-06 + 90 -0.2073089627E+03 -0.63823E-08 0.10177E-07 + 100 -0.2073089627E+03 -0.10442E-08 0.16718E-08 + 110 -0.2073089627E+03 -0.81995E-09 0.61086E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:49:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073089627E+03 ( -0.98719E+01/ion) + total orbital energy: -0.1425866200E+02 ( -0.29706E+00/electron) + hartree energy : 0.1233791318E+03 ( 0.25704E+01/electron) + exc-corr energy : -0.5116643278E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8463492893E+02 ( -0.40302E+01/ion) + + kinetic (planewave) : 0.1453303361E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3386049040E+03 ( -0.70543E+01/electron) + V_nl (planewave) : -0.1612164876E+01 ( -0.33587E-01/electron) + V_Coul (planewave) : 0.2467582637E+03 ( 0.51408E+01/electron) + V_xc. (planewave) : -0.6613019286E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098112083E+01 + + orbital energies: + 0.2246985E+00 ( 6.114eV) + 0.2031939E+00 ( 5.529eV) + 0.1897079E+00 ( 5.162eV) + 0.1659956E+00 ( 4.517eV) + 0.1598180E+00 ( 4.349eV) + 0.1585904E+00 ( 4.315eV) + 0.1511378E+00 ( 4.113eV) + 0.1350832E+00 ( 3.676eV) + 0.1287557E+00 ( 3.504eV) + 0.1244300E+00 ( 3.386eV) + 0.9021096E-01 ( 2.455eV) + 0.7820468E-01 ( 2.128eV) + 0.7579739E-01 ( 2.063eV) + 0.6833477E-01 ( 1.859eV) + 0.5118461E-01 ( 1.393eV) + 0.4900785E-01 ( 1.334eV) + 0.3747639E-01 ( 1.020eV) + 0.3447403E-01 ( 0.938eV) + 0.2379250E-01 ( 0.647eV) + 0.1412970E-01 ( 0.384eV) + -0.2509987E-01 ( -0.683eV) + -0.3067806E-01 ( -0.835eV) + -0.5142861E-01 ( -1.399eV) + -0.6686145E-01 ( -1.819eV) + -0.6844250E-01 ( -1.862eV) + -0.7425601E-01 ( -2.021eV) + -0.8594454E-01 ( -2.339eV) + -0.1057569E+00 ( -2.878eV) + -0.1228690E+00 ( -3.343eV) + -0.1386333E+00 ( -3.772eV) + -0.1751230E+00 ( -4.765eV) + -0.1755372E+00 ( -4.777eV) + -0.1811427E+00 ( -4.929eV) + -0.1860754E+00 ( -5.063eV) + -0.3114918E+00 ( -8.476eV) + -0.3116258E+00 ( -8.480eV) + -0.4428293E+00 ( -12.050eV) + -0.4431109E+00 ( -12.058eV) + -0.4599507E+00 ( -12.516eV) + -0.4726130E+00 ( -12.861eV) + -0.5788887E+00 ( -15.752eV) + -0.5863754E+00 ( -15.956eV) + -0.5942517E+00 ( -16.171eV) + -0.5982038E+00 ( -16.278eV) + -0.6943412E+00 ( -18.894eV) + -0.6973229E+00 ( -18.975eV) + -0.8069041E+00 ( -21.957eV) + -0.8075971E+00 ( -21.976eV) + + Total PSPW energy : -0.2073089627E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601144E+01 + main loop : 0.922846E+02 + epilogue : 0.626369E-01 + total : 0.983587E+02 + cputime/step: 0.382924E+00 ( 241 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.773782E+00 0.321071E-02 + dot products : 0.225230E+02 0.934564E-01 + geodesic : 0.138534E+02 0.574830E-01 + ffm_dgemm : 0.408840E+01 0.169643E-01 + fmf_dgemm : 0.103659E+02 0.430122E-01 + m_diagonalize : 0.116709E+00 0.484269E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169990E+01 0.705354E-02 + local pseudopotentials : 0.108790E-02 0.451412E-05 + non-local pseudopotentials : 0.256024E+02 0.106234E+00 + hartree potentials : 0.448530E-01 0.186112E-03 + ion-ion interaction : 0.315764E+01 0.131023E-01 + structure factors : 0.559645E+00 0.232218E-02 + phase factors : 0.720024E-04 0.298765E-06 + masking and packing : 0.237551E+01 0.985687E-02 + queue fft : 0.357443E+02 0.148317E+00 + queue fft (serial) : 0.253905E+02 0.105355E+00 + queue fft (message passing): 0.895481E+01 0.371569E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:49:34 2011 <<< + Line search: + step= 0.12 grad=-1.3D-01 hess= 1.5D+00 energy= -207.308963 mode=bracket + new step= 0.04 predicted energy= -207.317410 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:49:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99983716639861 47.99999999999999 1.6283360138658054E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.233 0.000 > + a3=< 1.547 5.114 15.806 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.130 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.233 c= 16.685 + alpha= 72.152 beta= 86.760 gamma= 96.664 + omega= 1463.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3351 waves 3351 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00592498 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:49:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073121365E+03 -0.14347E-04 0.56733E-03 + 20 -0.2073121825E+03 -0.18221E-05 0.44388E-05 + 30 -0.2073121925E+03 -0.64168E-06 0.16776E-05 + 40 -0.2073121994E+03 -0.74468E-06 0.19279E-05 + - 10 steepest descent iterations performed + 50 -0.2073122024E+03 -0.17712E-06 0.14431E-06 + 60 -0.2073122040E+03 -0.14750E-06 0.28211E-06 + 70 -0.2073122052E+03 -0.10632E-06 0.29081E-06 + 80 -0.2073122059E+03 -0.21184E-07 0.18546E-06 + 90 -0.2073122059E+03 -0.39574E-08 0.62221E-08 + 100 -0.2073122060E+03 -0.85868E-09 0.73645E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:51:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073122060E+03 ( -0.98720E+01/ion) + total orbital energy: -0.1432524092E+02 ( -0.29844E+00/electron) + hartree energy : 0.1236524866E+03 ( 0.25761E+01/electron) + exc-corr energy : -0.5116351491E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8429781377E+02 ( -0.40142E+01/ion) + + kinetic (planewave) : 0.1453366504E+03 ( 0.30278E+01/electron) + V_local (planewave) : -0.3392274938E+03 ( -0.70672E+01/electron) + V_nl (planewave) : -0.1612520595E+01 ( -0.33594E-01/electron) + V_Coul (planewave) : 0.2473049733E+03 ( 0.51522E+01/electron) + V_xc. (planewave) : -0.6612685028E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098565922E+01 + + orbital energies: + 0.2238518E+00 ( 6.091eV) + 0.2019236E+00 ( 5.495eV) + 0.1886838E+00 ( 5.134eV) + 0.1652728E+00 ( 4.497eV) + 0.1590297E+00 ( 4.327eV) + 0.1575467E+00 ( 4.287eV) + 0.1502520E+00 ( 4.089eV) + 0.1340556E+00 ( 3.648eV) + 0.1284213E+00 ( 3.495eV) + 0.1241013E+00 ( 3.377eV) + 0.8876781E-01 ( 2.416eV) + 0.7780721E-01 ( 2.117eV) + 0.7499107E-01 ( 2.041eV) + 0.6698628E-01 ( 1.823eV) + 0.5013250E-01 ( 1.364eV) + 0.4790896E-01 ( 1.304eV) + 0.3639174E-01 ( 0.990eV) + 0.3305364E-01 ( 0.899eV) + 0.2321563E-01 ( 0.632eV) + 0.1368356E-01 ( 0.372eV) + -0.2507735E-01 ( -0.682eV) + -0.3058619E-01 ( -0.832eV) + -0.5173873E-01 ( -1.408eV) + -0.6777640E-01 ( -1.844eV) + -0.6862891E-01 ( -1.868eV) + -0.7407293E-01 ( -2.016eV) + -0.8603310E-01 ( -2.341eV) + -0.1058388E+00 ( -2.880eV) + -0.1237433E+00 ( -3.367eV) + -0.1387950E+00 ( -3.777eV) + -0.1757620E+00 ( -4.783eV) + -0.1765462E+00 ( -4.804eV) + -0.1819933E+00 ( -4.952eV) + -0.1869745E+00 ( -5.088eV) + -0.3121984E+00 ( -8.495eV) + -0.3125225E+00 ( -8.504eV) + -0.4439987E+00 ( -12.082eV) + -0.4442739E+00 ( -12.089eV) + -0.4609615E+00 ( -12.543eV) + -0.4735624E+00 ( -12.886eV) + -0.5799759E+00 ( -15.782eV) + -0.5875455E+00 ( -15.988eV) + -0.5943063E+00 ( -16.172eV) + -0.5979778E+00 ( -16.272eV) + -0.6945296E+00 ( -18.899eV) + -0.6974418E+00 ( -18.979eV) + -0.8075743E+00 ( -21.975eV) + -0.8082621E+00 ( -21.994eV) + + Total PSPW energy : -0.2073122060E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.604699E+01 + main loop : 0.872069E+02 + epilogue : 0.611639E-01 + total : 0.933150E+02 + cputime/step: 0.372679E+00 ( 234 evalulations, 98 linesearches) + + +Time spent doing total step + FFTs : 0.756210E+00 0.323167E-02 + dot products : 0.208525E+02 0.891133E-01 + geodesic : 0.128962E+02 0.551120E-01 + ffm_dgemm : 0.399411E+01 0.170688E-01 + fmf_dgemm : 0.980025E+01 0.418814E-01 + m_diagonalize : 0.116238E+00 0.496745E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.165371E+01 0.706716E-02 + local pseudopotentials : 0.115204E-02 0.492324E-05 + non-local pseudopotentials : 0.233302E+02 0.997017E-01 + hartree potentials : 0.434582E-01 0.185719E-03 + ion-ion interaction : 0.287815E+01 0.122998E-01 + structure factors : 0.520382E+00 0.222386E-02 + phase factors : 0.662804E-04 0.283249E-06 + masking and packing : 0.229283E+01 0.979840E-02 + queue fft : 0.344148E+02 0.147072E+00 + queue fft (serial) : 0.246457E+02 0.105323E+00 + queue fft (message passing): 0.844507E+01 0.360900E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:51:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:51:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995927918820 47.99999999999999 4.0720811803396373E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.223 0.000 > + a3=< 1.542 5.067 15.825 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.223 c= 16.688 + alpha= 72.323 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00512030 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:51:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073167473E+03 -0.29789E-05 0.11256E-03 + 20 -0.2073167573E+03 -0.39320E-06 0.10818E-05 + 30 -0.2073167590E+03 -0.75897E-07 0.24492E-06 + 40 -0.2073167597E+03 -0.73531E-07 0.13908E-06 + 50 -0.2073167603E+03 -0.38470E-07 0.17881E-06 + 60 -0.2073167605E+03 -0.97880E-08 0.40485E-07 + 70 -0.2073167605E+03 -0.19469E-08 0.46047E-08 + 80 -0.2073167606E+03 -0.88546E-09 0.37213E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:52:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073167606E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1435297503E+02 ( -0.29902E+00/electron) + hartree energy : 0.1237756427E+03 ( 0.25787E+01/electron) + exc-corr energy : -0.5116306134E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8415156064E+02 ( -0.40072E+01/ion) + + kinetic (planewave) : 0.1453494826E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395087807E+03 ( -0.70731E+01/electron) + V_nl (planewave) : -0.1618483207E+01 ( -0.33718E-01/electron) + V_Coul (planewave) : 0.2475512855E+03 ( 0.51573E+01/electron) + V_xc. (planewave) : -0.6612647919E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098748030E+01 + + orbital energies: + 0.2235254E+00 ( 6.082eV) + 0.2015222E+00 ( 5.484eV) + 0.1883377E+00 ( 5.125eV) + 0.1649324E+00 ( 4.488eV) + 0.1587288E+00 ( 4.319eV) + 0.1571154E+00 ( 4.275eV) + 0.1497216E+00 ( 4.074eV) + 0.1335128E+00 ( 3.633eV) + 0.1282110E+00 ( 3.489eV) + 0.1239574E+00 ( 3.373eV) + 0.8805834E-01 ( 2.396eV) + 0.7775310E-01 ( 2.116eV) + 0.7457832E-01 ( 2.029eV) + 0.6629762E-01 ( 1.804eV) + 0.4977723E-01 ( 1.355eV) + 0.4753292E-01 ( 1.293eV) + 0.3597231E-01 ( 0.979eV) + 0.3253655E-01 ( 0.885eV) + 0.2284318E-01 ( 0.622eV) + 0.1345519E-01 ( 0.366eV) + -0.2499650E-01 ( -0.680eV) + -0.3043335E-01 ( -0.828eV) + -0.5204489E-01 ( -1.416eV) + -0.6820791E-01 ( -1.856eV) + -0.6869827E-01 ( -1.869eV) + -0.7393620E-01 ( -2.012eV) + -0.8630581E-01 ( -2.349eV) + -0.1059939E+00 ( -2.884eV) + -0.1240245E+00 ( -3.375eV) + -0.1387768E+00 ( -3.776eV) + -0.1760394E+00 ( -4.790eV) + -0.1769366E+00 ( -4.815eV) + -0.1824006E+00 ( -4.963eV) + -0.1874715E+00 ( -5.101eV) + -0.3124343E+00 ( -8.502eV) + -0.3127669E+00 ( -8.511eV) + -0.4444755E+00 ( -12.095eV) + -0.4447458E+00 ( -12.102eV) + -0.4614865E+00 ( -12.558eV) + -0.4740536E+00 ( -12.900eV) + -0.5803128E+00 ( -15.791eV) + -0.5879180E+00 ( -15.998eV) + -0.5942696E+00 ( -16.171eV) + -0.5978257E+00 ( -16.268eV) + -0.6945526E+00 ( -18.900eV) + -0.6974361E+00 ( -18.978eV) + -0.8078143E+00 ( -21.982eV) + -0.8084990E+00 ( -22.001eV) + + Total PSPW energy : -0.2073167606E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601275E+01 + main loop : 0.663436E+02 + epilogue : 0.612121E-01 + total : 0.724175E+02 + cputime/step: 0.376952E+00 ( 176 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.569195E+00 0.323406E-02 + dot products : 0.159296E+02 0.905090E-01 + geodesic : 0.104996E+02 0.596566E-01 + ffm_dgemm : 0.276259E+01 0.156966E-01 + fmf_dgemm : 0.763642E+01 0.433888E-01 + m_diagonalize : 0.905492E-01 0.514484E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.124042E+01 0.704783E-02 + local pseudopotentials : 0.105786E-02 0.601059E-05 + non-local pseudopotentials : 0.175364E+02 0.996386E-01 + hartree potentials : 0.338869E-01 0.192539E-03 + ion-ion interaction : 0.229875E+01 0.130611E-01 + structure factors : 0.399170E+00 0.226801E-02 + phase factors : 0.691414E-04 0.392849E-06 + masking and packing : 0.172589E+01 0.980620E-02 + queue fft : 0.259677E+02 0.147544E+00 + queue fft (serial) : 0.184987E+02 0.105106E+00 + queue fft (message passing): 0.648103E+01 0.368241E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:52:20 2011 <<< +warning: line search wanted E= -207.317410 found E= -207.312206 Backtracked to alpha= 0.01 + + -------- + Step 52 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84756244 9.46423834 4.60395697 + 2 Si 14.0000 5.39812125 11.15947576 11.22100769 + 3 Si 14.0000 1.85138700 14.87136988 4.60633071 + 4 Si 14.0000 5.39429669 5.75234422 11.21863395 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39449817 18.25248160 15.82401516 + 7 Mg 12.0000 2.85118552 2.37123250 0.00094950 + 8 O 8.0000 1.31693212 13.99966240 1.86101584 + 9 O 8.0000 5.92875157 6.62405170 13.96394882 + 10 O 8.0000 4.14902143 10.93329417 1.78189102 + 11 O 8.0000 3.09666226 9.69041993 14.04307364 + 12 O 8.0000 1.31065821 8.59490197 1.86101584 + 13 O 8.0000 5.93502548 12.02881212 13.96394882 + 14 O 8.0000 0.65031580 16.81688090 5.50867020 + 15 O 8.0000 6.59536790 3.80683320 10.31629446 + 16 O 8.0000 3.50580905 16.20130334 5.52924265 + 17 O 8.0000 3.73987464 4.42241076 10.29572201 + 18 O 8.0000 1.92267116 12.47129107 5.51341769 + 19 O 8.0000 5.32301253 8.15242303 10.31154697 + 20 H 1.0000 4.41390808 11.40265945 3.21246783 + 21 H 1.0000 2.83177561 9.22105465 12.61249683 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.223 0.000 > + a3=< 1.542 5.067 15.825 > + a= 5.742 b= 16.223 c= 16.688 + alpha= 72.323 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:52:20 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.223 0.000 > + a3=< 1.542 5.067 15.825 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.223 c= 16.688 + alpha= 72.323 beta= 86.758 gamma= 96.664 + omega= 1464.3 + + density cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3354 waves 3354 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00512030 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:52:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073167606E+03 -0.42839E-09 0.25451E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:52:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073167606E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1435297607E+02 ( -0.29902E+00/electron) + hartree energy : 0.1237756416E+03 ( 0.25787E+01/electron) + exc-corr energy : -0.5116306125E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8415156064E+02 ( -0.40072E+01/ion) + + kinetic (planewave) : 0.1453494818E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3395087792E+03 ( -0.70731E+01/electron) + V_nl (planewave) : -0.1618482895E+01 ( -0.33718E-01/electron) + V_Coul (planewave) : 0.2475512833E+03 ( 0.51573E+01/electron) + V_xc. (planewave) : -0.6612647906E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098748037E+01 + + orbital energies: + 0.2235254E+00 ( 6.082eV) + 0.2015222E+00 ( 5.484eV) + 0.1883377E+00 ( 5.125eV) + 0.1649324E+00 ( 4.488eV) + 0.1587288E+00 ( 4.319eV) + 0.1571154E+00 ( 4.275eV) + 0.1497216E+00 ( 4.074eV) + 0.1335128E+00 ( 3.633eV) + 0.1282110E+00 ( 3.489eV) + 0.1239574E+00 ( 3.373eV) + 0.8805832E-01 ( 2.396eV) + 0.7775307E-01 ( 2.116eV) + 0.7457830E-01 ( 2.029eV) + 0.6629761E-01 ( 1.804eV) + 0.4977722E-01 ( 1.355eV) + 0.4753291E-01 ( 1.293eV) + 0.3597229E-01 ( 0.979eV) + 0.3253654E-01 ( 0.885eV) + 0.2284316E-01 ( 0.622eV) + 0.1345517E-01 ( 0.366eV) + -0.2499652E-01 ( -0.680eV) + -0.3043337E-01 ( -0.828eV) + -0.5204490E-01 ( -1.416eV) + -0.6820792E-01 ( -1.856eV) + -0.6869829E-01 ( -1.869eV) + -0.7393621E-01 ( -2.012eV) + -0.8630580E-01 ( -2.349eV) + -0.1059939E+00 ( -2.884eV) + -0.1240245E+00 ( -3.375eV) + -0.1387768E+00 ( -3.776eV) + -0.1760394E+00 ( -4.790eV) + -0.1769366E+00 ( -4.815eV) + -0.1824006E+00 ( -4.963eV) + -0.1874715E+00 ( -5.101eV) + -0.3124343E+00 ( -8.502eV) + -0.3127669E+00 ( -8.511eV) + -0.4444755E+00 ( -12.095eV) + -0.4447458E+00 ( -12.102eV) + -0.4614866E+00 ( -12.558eV) + -0.4740537E+00 ( -12.900eV) + -0.5803128E+00 ( -15.791eV) + -0.5879180E+00 ( -15.998eV) + -0.5942696E+00 ( -16.171eV) + -0.5978257E+00 ( -16.268eV) + -0.6945526E+00 ( -18.900eV) + -0.6974362E+00 ( -18.978eV) + -0.8078143E+00 ( -21.982eV) + -0.8084990E+00 ( -22.001eV) + + Total PSPW energy : -0.2073167606E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc4/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.51026 -0.01026 0.00700 ) + ( 0.05583 -0.01779 -0.07089 ) + ( 0.00860 -0.08131 0.04006 ) + =================================================== + |S| = 0.52656E+00 + pressure = -.163E+00 au + = -.479E+02 Mbar + = -.479E+04 GPa + = -.472E+08 atm + + + dE/da = -0.51329 + dE/db = -0.01779 + dE/dc = 0.01711 + dE/dalpha = 1.32536 + dE/dbeta = -0.05199 + dE/dgamma = 0.03786 + + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.328312E+00 + main loop : 0.104134E+02 + epilogue : 0.615129E-01 + total : 0.108033E+02 + cputime/step: 0.260336E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.934093E-01 0.233523E-01 + dot products : 0.118462E+01 0.296155E+00 + geodesic : 0.889049E-01 0.222262E-01 + ffm_dgemm : 0.460150E-01 0.115038E-01 + fmf_dgemm : 0.788808E-01 0.197202E-01 + m_diagonalize : 0.240684E-02 0.601709E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281980E-01 0.704950E-02 + local pseudopotentials : 0.757217E-02 0.189304E-02 + non-local pseudopotentials : 0.160850E+01 0.402125E+00 + hartree potentials : 0.840187E-03 0.210047E-03 + ion-ion interaction : 0.118581E+01 0.296452E+00 + structure factors : 0.643809E-01 0.160952E-01 + phase factors : 0.650883E-04 0.162721E-04 + masking and packing : 0.750952E-01 0.187738E-01 + queue fft : 0.588535E+00 0.147134E+00 + queue fft (serial) : 0.416267E+00 0.104067E+00 + queue fft (message passing): 0.150337E+00 0.375842E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:52:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 52 -207.31676056 -2.2D-03 1.32536 0.17130 0.00043 0.00327 17055.0 + ok + + Limiting step in negative mode 1 eval=-3.1D+00 grad= 1.3D+00 step=-9.0D-02 + Limiting step in negative mode 2 eval=-1.5D-01 grad= 2.3D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.48 + Restricting overall step due to uphill motion. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:52:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 36x 36 --> 14x 32x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99797819232146 47.99999999999999 2.0218076785383232E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.667 0.000 > + a2=< 0.000 16.304 0.000 > + a3=< 1.592 5.554 15.623 > + reciprocal: b1=< 1.101 0.000 -0.112 > + b2=< 0.045 0.385 -0.142 > + b3=< 0.000 0.000 0.402 > + lattice: a= 5.743 b= 16.304 c= 16.657 + alpha= 70.523 beta= 86.778 gamma= 96.666 + omega= 1453.0 + + density cutoff= 21.000 fft= 14x 32x 36( 3300 waves 3300 per task) + wavefnc cutoff= 21.000 fft= 14x 32x 36( 3300 waves 3300 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.01502656 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:52:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072351481E+03 -0.27107E-03 0.11788E-01 + 20 -0.2072360662E+03 -0.36938E-04 0.10782E-03 + 30 -0.2072362349E+03 -0.82567E-05 0.25845E-04 + 40 -0.2072363092E+03 -0.80554E-05 0.17162E-04 + 50 -0.2072363793E+03 -0.50543E-05 0.21812E-04 + 60 -0.2072364113E+03 -0.19531E-05 0.65309E-05 + 70 -0.2072364214E+03 -0.48229E-06 0.81063E-06 + 80 -0.2072364244E+03 -0.20842E-06 0.26955E-06 + 90 -0.2072364257E+03 -0.69903E-07 0.14789E-06 + 100 -0.2072364260E+03 -0.12058E-07 0.30344E-07 + 110 -0.2072364260E+03 -0.17655E-08 0.33795E-08 + 120 -0.2072364260E+03 -0.90807E-09 0.61990E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:54:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072364260E+03 ( -0.98684E+01/ion) + total orbital energy: -0.1402066563E+02 ( -0.29210E+00/electron) + hartree energy : 0.1224354118E+03 ( 0.25507E+01/electron) + exc-corr energy : -0.5116933870E+02 ( -0.10660E+01/electron) + ion-ion energy : -0.8574303907E+02 ( -0.40830E+01/ion) + + kinetic (planewave) : 0.1451756353E+03 ( 0.30245E+01/electron) + V_local (planewave) : -0.3364444078E+03 ( -0.70093E+01/electron) + V_nl (planewave) : -0.1490687480E+01 ( -0.31056E-01/electron) + V_Coul (planewave) : 0.2448708235E+03 ( 0.51015E+01/electron) + V_xc. (planewave) : -0.6613202914E+02 ( -0.13778E+01/electron) + Virial Coefficient : -0.1096577264E+01 + + orbital energies: + 0.2284527E+00 ( 6.217eV) + 0.2068919E+00 ( 5.630eV) + 0.1938112E+00 ( 5.274eV) + 0.1694678E+00 ( 4.611eV) + 0.1625266E+00 ( 4.423eV) + 0.1612558E+00 ( 4.388eV) + 0.1565769E+00 ( 4.261eV) + 0.1404488E+00 ( 3.822eV) + 0.1312222E+00 ( 3.571eV) + 0.1266871E+00 ( 3.447eV) + 0.9464857E-01 ( 2.576eV) + 0.7998078E-01 ( 2.176eV) + 0.7863868E-01 ( 2.140eV) + 0.7298307E-01 ( 1.986eV) + 0.5491101E-01 ( 1.494eV) + 0.5247277E-01 ( 1.428eV) + 0.4184771E-01 ( 1.139eV) + 0.3748093E-01 ( 1.020eV) + 0.2720042E-01 ( 0.740eV) + 0.1641461E-01 ( 0.447eV) + -0.2566252E-01 ( -0.698eV) + -0.3133835E-01 ( -0.853eV) + -0.4888432E-01 ( -1.330eV) + -0.6267284E-01 ( -1.705eV) + -0.6765381E-01 ( -1.841eV) + -0.7476204E-01 ( -2.034eV) + -0.8405529E-01 ( -2.287eV) + -0.1043218E+00 ( -2.839eV) + -0.1209438E+00 ( -3.291eV) + -0.1387002E+00 ( -3.774eV) + -0.1720410E+00 ( -4.682eV) + -0.1731629E+00 ( -4.712eV) + -0.1788429E+00 ( -4.867eV) + -0.1818094E+00 ( -4.947eV) + -0.3090646E+00 ( -8.410eV) + -0.3092626E+00 ( -8.416eV) + -0.4392255E+00 ( -11.952eV) + -0.4395462E+00 ( -11.961eV) + -0.4557351E+00 ( -12.401eV) + -0.4685864E+00 ( -12.751eV) + -0.5760226E+00 ( -15.674eV) + -0.5836775E+00 ( -15.883eV) + -0.5952370E+00 ( -16.197eV) + -0.5996851E+00 ( -16.318eV) + -0.6947397E+00 ( -18.905eV) + -0.6979534E+00 ( -18.992eV) + -0.8049861E+00 ( -21.905eV) + -0.8056796E+00 ( -21.924eV) + + Total PSPW energy : -0.2072364260E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.540085E+01 + main loop : 0.978829E+02 + epilogue : 0.587010E-01 + total : 0.103342E+03 + cputime/step: 0.370768E+00 ( 264 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.774999E+00 0.293560E-02 + dot products : 0.248964E+02 0.943047E-01 + geodesic : 0.194246E+02 0.735780E-01 + ffm_dgemm : 0.411349E+01 0.155814E-01 + fmf_dgemm : 0.116570E+02 0.441555E-01 + m_diagonalize : 0.135475E+00 0.513163E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.166128E+01 0.629273E-02 + local pseudopotentials : 0.105214E-02 0.398538E-05 + non-local pseudopotentials : 0.262032E+02 0.992545E-01 + hartree potentials : 0.484698E-01 0.183598E-03 + ion-ion interaction : 0.345854E+01 0.131005E-01 + structure factors : 0.590082E+00 0.223516E-02 + phase factors : 0.691414E-04 0.261899E-06 + masking and packing : 0.231712E+01 0.877696E-02 + queue fft : 0.346540E+02 0.131265E+00 + queue fft (serial) : 0.247073E+02 0.935882E-01 + queue fft (message passing): 0.859347E+01 0.325510E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:54:14 2011 <<< + Line search: + step= 0.35 grad=-1.3D-01 hess= 1.0D+00 energy= -207.236426 mode=bracket + new step= 0.06 predicted energy= -207.320656 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:54:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc4.movecs + new_filename: talc4.movecs + converting : 14x 32x 36 --> 14x 36x 36 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99949382428291 47.99999999999998 5.0617571709210551E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.237 0.000 > + a3=< 1.551 5.154 15.790 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.131 > + b3=< 0.000 0.000 0.398 > + lattice: a= 5.742 b= 16.237 c= 16.682 + alpha= 72.005 beta= 86.762 gamma= 96.664 + omega= 1462.4 + + density cutoff= 21.000 fft= 14x 36x 36( 3348 waves 3348 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3348 waves 3348 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00681281 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:54:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073044017E+03 -0.18964E-03 0.86514E-02 + 20 -0.2073050246E+03 -0.25749E-04 0.72476E-04 + 30 -0.2073051469E+03 -0.60497E-05 0.22091E-04 + 40 -0.2073052027E+03 -0.62542E-05 0.14657E-04 + - 10 steepest descent iterations performed + 50 -0.2073052330E+03 -0.23469E-05 0.17143E-05 + 60 -0.2073052587E+03 -0.25899E-05 0.59991E-05 + - 10 steepest descent iterations performed + 70 -0.2073052708E+03 -0.90049E-06 0.13046E-05 + 80 -0.2073052773E+03 -0.30120E-06 0.15777E-05 + 90 -0.2073052846E+03 -0.48615E-06 0.19293E-05 + - 10 steepest descent iterations performed + 100 -0.2073052866E+03 -0.58108E-07 0.17548E-06 + 110 -0.2073052870E+03 -0.30483E-07 0.95507E-07 + 120 -0.2073052872E+03 -0.11762E-07 0.21144E-07 + 130 -0.2073052874E+03 -0.10068E-07 0.86168E-07 + 140 -0.2073052875E+03 -0.15980E-08 0.11612E-07 + 150 -0.2073052875E+03 -0.97646E-09 0.45036E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:56:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073052875E+03 ( -0.98717E+01/ion) + total orbital energy: -0.1429464368E+02 ( -0.29781E+00/electron) + hartree energy : 0.1235399108E+03 ( 0.25737E+01/electron) + exc-corr energy : -0.5116516441E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8443436135E+02 ( -0.40207E+01/ion) + + kinetic (planewave) : 0.1453297819E+03 ( 0.30277E+01/electron) + V_local (planewave) : -0.3389691796E+03 ( -0.70619E+01/electron) + V_nl (planewave) : -0.1606274737E+01 ( -0.33464E-01/electron) + V_Coul (planewave) : 0.2470798216E+03 ( 0.51475E+01/electron) + V_xc. (planewave) : -0.6612879274E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098360044E+01 + + orbital energies: + 0.2242945E+00 ( 6.103eV) + 0.2026590E+00 ( 5.515eV) + 0.1892219E+00 ( 5.149eV) + 0.1657095E+00 ( 4.509eV) + 0.1593765E+00 ( 4.337eV) + 0.1580774E+00 ( 4.302eV) + 0.1506885E+00 ( 4.100eV) + 0.1345887E+00 ( 3.662eV) + 0.1285360E+00 ( 3.498eV) + 0.1242709E+00 ( 3.382eV) + 0.8941204E-01 ( 2.433eV) + 0.7800907E-01 ( 2.123eV) + 0.7539534E-01 ( 2.052eV) + 0.6776911E-01 ( 1.844eV) + 0.5054917E-01 ( 1.376eV) + 0.4824315E-01 ( 1.313eV) + 0.3688520E-01 ( 1.004eV) + 0.3363371E-01 ( 0.915eV) + 0.2354175E-01 ( 0.641eV) + 0.1399221E-01 ( 0.381eV) + -0.2510551E-01 ( -0.683eV) + -0.3065878E-01 ( -0.834eV) + -0.5146554E-01 ( -1.400eV) + -0.6730430E-01 ( -1.831eV) + -0.6851296E-01 ( -1.864eV) + -0.7414697E-01 ( -2.018eV) + -0.8590851E-01 ( -2.338eV) + -0.1057101E+00 ( -2.877eV) + -0.1232755E+00 ( -3.355eV) + -0.1386790E+00 ( -3.774eV) + -0.1754831E+00 ( -4.775eV) + -0.1760509E+00 ( -4.791eV) + -0.1816037E+00 ( -4.942eV) + -0.1865816E+00 ( -5.077eV) + -0.3120078E+00 ( -8.490eV) + -0.3123306E+00 ( -8.499eV) + -0.4436734E+00 ( -12.073eV) + -0.4439541E+00 ( -12.081eV) + -0.4604239E+00 ( -12.529eV) + -0.4730426E+00 ( -12.872eV) + -0.5795988E+00 ( -15.772eV) + -0.5871601E+00 ( -15.978eV) + -0.5942257E+00 ( -16.170eV) + -0.5979854E+00 ( -16.272eV) + -0.6944087E+00 ( -18.896eV) + -0.6973543E+00 ( -18.976eV) + -0.8074172E+00 ( -21.971eV) + -0.8081064E+00 ( -21.990eV) + + Total PSPW energy : -0.2073052875E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.612211E+01 + main loop : 0.133734E+03 + epilogue : 0.624762E-01 + total : 0.139918E+03 + cputime/step: 0.382096E+00 ( 350 evalulations, 142 linesearches) + + +Time spent doing total step + FFTs : 0.113021E+01 0.322916E-02 + dot products : 0.328780E+02 0.939371E-01 + geodesic : 0.197085E+02 0.563099E-01 + ffm_dgemm : 0.649551E+01 0.185586E-01 + fmf_dgemm : 0.147293E+02 0.420838E-01 + m_diagonalize : 0.167258E+00 0.477879E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.248091E+01 0.708830E-02 + local pseudopotentials : 0.108409E-02 0.309740E-05 + non-local pseudopotentials : 0.365927E+02 0.104551E+00 + hartree potentials : 0.634243E-01 0.181212E-03 + ion-ion interaction : 0.434737E+01 0.124211E-01 + structure factors : 0.784871E+00 0.224249E-02 + phase factors : 0.739098E-04 0.211171E-06 + masking and packing : 0.348136E+01 0.994675E-02 + queue fft : 0.522010E+02 0.149146E+00 + queue fft (serial) : 0.370639E+02 0.105897E+00 + queue fft (message passing): 0.130967E+02 0.374191E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:56:34 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:56:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998206414569 48.00000000000000 1.7935854309314436E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.227 0.000 > + a3=< 1.544 5.089 15.816 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.227 c= 16.686 + alpha= 72.244 beta= 86.759 gamma= 96.664 + omega= 1463.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3353 waves 3353 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3353 waves 3353 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00554091 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:56:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073155974E+03 -0.55654E-05 0.21512E-03 + 20 -0.2073156162E+03 -0.74666E-06 0.22237E-05 + 30 -0.2073156196E+03 -0.16100E-06 0.51449E-06 + 40 -0.2073156211E+03 -0.16747E-06 0.31598E-06 + - 10 steepest descent iterations performed + 50 -0.2073156219E+03 -0.55114E-07 0.53097E-07 + 60 -0.2073156224E+03 -0.56250E-07 0.14777E-06 + - 10 steepest descent iterations performed + 70 -0.2073156227E+03 -0.18986E-07 0.26177E-07 + 80 -0.2073156228E+03 -0.64720E-08 0.30575E-07 + 90 -0.2073156230E+03 -0.89728E-08 0.41389E-07 + - 10 steepest descent iterations performed + 100 -0.2073156230E+03 -0.97019E-09 0.30746E-08 + 110 -0.2073156230E+03 -0.74552E-09 0.11026E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:58:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073156230E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1433829746E+02 ( -0.29871E+00/electron) + hartree energy : 0.1237186046E+03 ( 0.25775E+01/electron) + exc-corr energy : -0.5116394184E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8422230551E+02 ( -0.40106E+01/ion) + + kinetic (planewave) : 0.1453482646E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3393787874E+03 ( -0.70704E+01/electron) + V_nl (planewave) : -0.1617457560E+01 ( -0.33697E-01/electron) + V_Coul (planewave) : 0.2474372093E+03 ( 0.51549E+01/electron) + V_xc. (planewave) : -0.6612752643E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098647875E+01 + + orbital energies: + 0.2236988E+00 ( 6.087eV) + 0.2018447E+00 ( 5.493eV) + 0.1884742E+00 ( 5.129eV) + 0.1650718E+00 ( 4.492eV) + 0.1588043E+00 ( 4.321eV) + 0.1572549E+00 ( 4.279eV) + 0.1499621E+00 ( 4.081eV) + 0.1337503E+00 ( 3.640eV) + 0.1283859E+00 ( 3.494eV) + 0.1240423E+00 ( 3.375eV) + 0.8850099E-01 ( 2.408eV) + 0.7776790E-01 ( 2.116eV) + 0.7478350E-01 ( 2.035eV) + 0.6672868E-01 ( 1.816eV) + 0.4993324E-01 ( 1.359eV) + 0.4773402E-01 ( 1.299eV) + 0.3620489E-01 ( 0.985eV) + 0.3282910E-01 ( 0.893eV) + 0.2300260E-01 ( 0.626eV) + 0.1358059E-01 ( 0.370eV) + -0.2503543E-01 ( -0.681eV) + -0.3050911E-01 ( -0.830eV) + -0.5185730E-01 ( -1.411eV) + -0.6800472E-01 ( -1.851eV) + -0.6869510E-01 ( -1.869eV) + -0.7398227E-01 ( -2.013eV) + -0.8618542E-01 ( -2.345eV) + -0.1059368E+00 ( -2.883eV) + -0.1238932E+00 ( -3.371eV) + -0.1387713E+00 ( -3.776eV) + -0.1759203E+00 ( -4.787eV) + -0.1767208E+00 ( -4.809eV) + -0.1821960E+00 ( -4.958eV) + -0.1872609E+00 ( -5.096eV) + -0.3122619E+00 ( -8.497eV) + -0.3125804E+00 ( -8.506eV) + -0.4442087E+00 ( -12.088eV) + -0.4444831E+00 ( -12.095eV) + -0.4612225E+00 ( -12.551eV) + -0.4738022E+00 ( -12.893eV) + -0.5801543E+00 ( -15.787eV) + -0.5877484E+00 ( -15.994eV) + -0.5942635E+00 ( -16.171eV) + -0.5978708E+00 ( -16.269eV) + -0.6945172E+00 ( -18.899eV) + -0.6974172E+00 ( -18.978eV) + -0.8076575E+00 ( -21.978eV) + -0.8083470E+00 ( -21.996eV) + + Total PSPW energy : -0.2073156230E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.606991E+01 + main loop : 0.971961E+02 + epilogue : 0.619729E-01 + total : 0.103328E+03 + cputime/step: 0.372399E+00 ( 261 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.844851E+00 0.323698E-02 + dot products : 0.235119E+02 0.900837E-01 + geodesic : 0.128322E+02 0.491656E-01 + ffm_dgemm : 0.499822E+01 0.191503E-01 + fmf_dgemm : 0.103756E+02 0.397534E-01 + m_diagonalize : 0.117710E+00 0.450997E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.184467E+01 0.706770E-02 + local pseudopotentials : 0.107598E-02 0.412254E-05 + non-local pseudopotentials : 0.264289E+02 0.101260E+00 + hartree potentials : 0.449986E-01 0.172409E-03 + ion-ion interaction : 0.318659E+01 0.122092E-01 + structure factors : 0.580298E+00 0.222336E-02 + phase factors : 0.722408E-04 0.276785E-06 + masking and packing : 0.254766E+01 0.976116E-02 + queue fft : 0.388231E+02 0.148747E+00 + queue fft (serial) : 0.277559E+02 0.106344E+00 + queue fft (message passing): 0.961966E+01 0.368569E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:58:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:58:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993800087307 47.99999999999999 6.1999126934608739E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.219 0.000 > + a3=< 1.540 5.045 15.834 > + reciprocal: b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.128 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.219 c= 16.689 + alpha= 72.403 beta= 86.757 gamma= 96.664 + omega= 1464.7 + + density cutoff= 21.000 fft= 14x 36x 36( 3356 waves 3356 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3356 waves 3356 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00470139 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:58:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073154756E+03 -0.25883E-05 0.98041E-04 + 20 -0.2073154840E+03 -0.32613E-06 0.85764E-06 + 30 -0.2073154855E+03 -0.71613E-07 0.23818E-06 + 40 -0.2073154862E+03 -0.67302E-07 0.12573E-06 + 50 -0.2073154868E+03 -0.36799E-07 0.16565E-06 + 60 -0.2073154869E+03 -0.84238E-08 0.35347E-07 + 70 -0.2073154870E+03 -0.15062E-08 0.41353E-08 + 80 -0.2073154870E+03 -0.99647E-09 0.23779E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:59:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073154870E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1436613828E+02 ( -0.29929E+00/electron) + hartree energy : 0.1238316765E+03 ( 0.25798E+01/electron) + exc-corr energy : -0.5116176665E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8408078616E+02 ( -0.40038E+01/ion) + + kinetic (planewave) : 0.1453463744E+03 ( 0.30280E+01/electron) + V_local (planewave) : -0.3396330571E+03 ( -0.70757E+01/electron) + V_nl (planewave) : -0.1617927982E+01 ( -0.33707E-01/electron) + V_Coul (planewave) : 0.2476633531E+03 ( 0.51597E+01/electron) + V_xc. (planewave) : -0.6612488064E+02 ( -0.13776E+01/electron) + Virial Coefficient : -0.1098840706E+01 + + orbital energies: + 0.2232968E+00 ( 6.076eV) + 0.2013197E+00 ( 5.478eV) + 0.1881517E+00 ( 5.120eV) + 0.1647784E+00 ( 4.484eV) + 0.1582233E+00 ( 4.306eV) + 0.1568999E+00 ( 4.269eV) + 0.1496926E+00 ( 4.073eV) + 0.1333475E+00 ( 3.629eV) + 0.1281361E+00 ( 3.487eV) + 0.1239331E+00 ( 3.372eV) + 0.8788588E-01 ( 2.392eV) + 0.7771451E-01 ( 2.115eV) + 0.7446372E-01 ( 2.026eV) + 0.6605116E-01 ( 1.797eV) + 0.4953782E-01 ( 1.348eV) + 0.4731340E-01 ( 1.287eV) + 0.3579847E-01 ( 0.974eV) + 0.3231896E-01 ( 0.879eV) + 0.2276477E-01 ( 0.619eV) + 0.1341257E-01 ( 0.365eV) + -0.2502453E-01 ( -0.681eV) + -0.3040284E-01 ( -0.827eV) + -0.5214113E-01 ( -1.419eV) + -0.6833243E-01 ( -1.859eV) + -0.6869174E-01 ( -1.869eV) + -0.7388067E-01 ( -2.010eV) + -0.8629954E-01 ( -2.348eV) + -0.1060610E+00 ( -2.886eV) + -0.1241577E+00 ( -3.379eV) + -0.1388434E+00 ( -3.778eV) + -0.1761510E+00 ( -4.793eV) + -0.1770875E+00 ( -4.819eV) + -0.1825253E+00 ( -4.967eV) + -0.1876611E+00 ( -5.107eV) + -0.3126533E+00 ( -8.508eV) + -0.3130287E+00 ( -8.518eV) + -0.4448004E+00 ( -12.104eV) + -0.4450638E+00 ( -12.111eV) + -0.4616787E+00 ( -12.563eV) + -0.4742310E+00 ( -12.905eV) + -0.5805171E+00 ( -15.797eV) + -0.5881545E+00 ( -16.005eV) + -0.5942713E+00 ( -16.171eV) + -0.5977587E+00 ( -16.266eV) + -0.6945376E+00 ( -18.899eV) + -0.6974102E+00 ( -18.978eV) + -0.8080279E+00 ( -21.988eV) + -0.8087164E+00 ( -22.006eV) + + Total PSPW energy : -0.2073154870E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.621553E+01 + main loop : 0.606386E+02 + epilogue : 0.648091E-01 + total : 0.669189E+02 + cputime/step: 0.367507E+00 ( 165 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.561338E+00 0.340205E-02 + dot products : 0.135198E+02 0.819382E-01 + geodesic : 0.992342E+01 0.601420E-01 + ffm_dgemm : 0.249772E+01 0.151377E-01 + fmf_dgemm : 0.738867E+01 0.447798E-01 + m_diagonalize : 0.894706E-01 0.542246E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116844E+01 0.708143E-02 + local pseudopotentials : 0.114179E-02 0.691992E-05 + non-local pseudopotentials : 0.155502E+02 0.942436E-01 + hartree potentials : 0.307014E-01 0.186069E-03 + ion-ion interaction : 0.233996E+01 0.141816E-01 + structure factors : 0.370533E+00 0.224566E-02 + phase factors : 0.662804E-04 0.401699E-06 + masking and packing : 0.163803E+01 0.992748E-02 + queue fft : 0.239142E+02 0.144935E+00 + queue fft (serial) : 0.172381E+02 0.104473E+00 + queue fft (message passing): 0.570807E+01 0.345944E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:59:24 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:59:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987438996578 47.99999999999998 1.2561003422462136E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.227 0.000 > + a3=< 1.544 5.089 15.816 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.227 c= 16.686 + alpha= 72.244 beta= 86.759 gamma= 96.664 + omega= 1463.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3353 waves 3353 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3353 waves 3353 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00554080 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:59:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073156120E+03 -0.25353E-05 0.90517E-04 + 20 -0.2073156204E+03 -0.32464E-06 0.85846E-06 + 30 -0.2073156218E+03 -0.63925E-07 0.22205E-06 + 40 -0.2073156223E+03 -0.54998E-07 0.10165E-06 + 50 -0.2073156228E+03 -0.33058E-07 0.14110E-06 + 60 -0.2073156230E+03 -0.88283E-08 0.37280E-07 + 70 -0.2073156230E+03 -0.16793E-08 0.45081E-08 + 80 -0.2073156230E+03 -0.93574E-09 0.95065E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 12:00:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073156230E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1433850802E+02 ( -0.29872E+00/electron) + hartree energy : 0.1237183961E+03 ( 0.25775E+01/electron) + exc-corr energy : -0.5116392142E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8422229584E+02 ( -0.40106E+01/ion) + + kinetic (planewave) : 0.1453481741E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3393785350E+03 ( -0.70704E+01/electron) + V_nl (planewave) : -0.1617441052E+01 ( -0.33697E-01/electron) + V_Coul (planewave) : 0.2474367922E+03 ( 0.51549E+01/electron) + V_xc. (planewave) : -0.6612749835E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098649385E+01 + + orbital energies: + 0.2236985E+00 ( 6.087eV) + 0.2018345E+00 ( 5.492eV) + 0.1884694E+00 ( 5.129eV) + 0.1650733E+00 ( 4.492eV) + 0.1588128E+00 ( 4.322eV) + 0.1572621E+00 ( 4.279eV) + 0.1499528E+00 ( 4.080eV) + 0.1337402E+00 ( 3.639eV) + 0.1283935E+00 ( 3.494eV) + 0.1240497E+00 ( 3.376eV) + 0.8849383E-01 ( 2.408eV) + 0.7775997E-01 ( 2.116eV) + 0.7477658E-01 ( 2.035eV) + 0.6671759E-01 ( 1.815eV) + 0.4992815E-01 ( 1.359eV) + 0.4772711E-01 ( 1.299eV) + 0.3619752E-01 ( 0.985eV) + 0.3282068E-01 ( 0.893eV) + 0.2299331E-01 ( 0.626eV) + 0.1357131E-01 ( 0.369eV) + -0.2503782E-01 ( -0.681eV) + -0.3051137E-01 ( -0.830eV) + -0.5186101E-01 ( -1.411eV) + -0.6800856E-01 ( -1.851eV) + -0.6869889E-01 ( -1.869eV) + -0.7398412E-01 ( -2.013eV) + -0.8618339E-01 ( -2.345eV) + -0.1059355E+00 ( -2.883eV) + -0.1238926E+00 ( -3.371eV) + -0.1387665E+00 ( -3.776eV) + -0.1759204E+00 ( -4.787eV) + -0.1767228E+00 ( -4.809eV) + -0.1822000E+00 ( -4.958eV) + -0.1872658E+00 ( -5.096eV) + -0.3122518E+00 ( -8.497eV) + -0.3125703E+00 ( -8.506eV) + -0.4441990E+00 ( -12.087eV) + -0.4444734E+00 ( -12.095eV) + -0.4612311E+00 ( -12.551eV) + -0.4738110E+00 ( -12.893eV) + -0.5801602E+00 ( -15.787eV) + -0.5877559E+00 ( -15.994eV) + -0.5942722E+00 ( -16.171eV) + -0.5978780E+00 ( -16.269eV) + -0.6945246E+00 ( -18.899eV) + -0.6974242E+00 ( -18.978eV) + -0.8076483E+00 ( -21.977eV) + -0.8083378E+00 ( -21.996eV) + + Total PSPW energy : -0.2073156230E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.602554E+01 + main loop : 0.613759E+02 + epilogue : 0.643899E-01 + total : 0.674659E+02 + cputime/step: 0.358924E+00 ( 171 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.572683E+00 0.334902E-02 + dot products : 0.136492E+02 0.798198E-01 + geodesic : 0.101971E+02 0.596323E-01 + ffm_dgemm : 0.253398E+01 0.148186E-01 + fmf_dgemm : 0.746112E+01 0.436323E-01 + m_diagonalize : 0.901580E-01 0.527240E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.120329E+01 0.703679E-02 + local pseudopotentials : 0.118494E-02 0.692948E-05 + non-local pseudopotentials : 0.153586E+02 0.898163E-01 + hartree potentials : 0.311925E-01 0.182413E-03 + ion-ion interaction : 0.229808E+01 0.134391E-01 + structure factors : 0.375131E+00 0.219375E-02 + phase factors : 0.653267E-04 0.382027E-06 + masking and packing : 0.165156E+01 0.965825E-02 + queue fft : 0.242826E+02 0.142004E+00 + queue fft (serial) : 0.175900E+02 0.102865E+00 + queue fft (message passing): 0.568917E+01 0.332700E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 12:00:31 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 12:00:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc4/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc4/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc4/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc4/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc4/talc4.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.227 0.000 > + a3=< 1.544 5.089 15.816 > + reciprocal: b1=< 1.102 0.000 -0.108 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + lattice: a= 5.742 b= 16.227 c= 16.686 + alpha= 72.244 beta= 86.759 gamma= 96.664 + omega= 1463.8 + + density cutoff= 21.000 fft= 14x 36x 36( 3353 waves 3353 per task) + wavefnc cutoff= 21.000 fft= 14x 36x 36( 3353 waves 3353 per task) + ewald summation: cut radius= 1.83 and 8 + madelung= 1.00554058 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 12:00:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2073156231E+03 -0.53704E-09 0.92201E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 12:00:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2073156231E+03 ( -0.98722E+01/ion) + total orbital energy: -0.1433852489E+02 ( -0.29872E+00/electron) + hartree energy : 0.1237183977E+03 ( 0.25775E+01/electron) + exc-corr energy : -0.5116391843E+02 ( -0.10659E+01/electron) + ion-ion energy : -0.8422227651E+02 ( -0.40106E+01/ion) + + kinetic (planewave) : 0.1453481584E+03 ( 0.30281E+01/electron) + V_local (planewave) : -0.3393785437E+03 ( -0.70704E+01/electron) + V_nl (planewave) : -0.1617440528E+01 ( -0.33697E-01/electron) + V_Coul (planewave) : 0.2474367953E+03 ( 0.51549E+01/electron) + V_xc. (planewave) : -0.6612749440E+02 ( -0.13777E+01/electron) + Virial Coefficient : -0.1098649512E+01 + + orbital energies: + 0.2236983E+00 ( 6.087eV) + 0.2018344E+00 ( 5.492eV) + 0.1884692E+00 ( 5.129eV) + 0.1650730E+00 ( 4.492eV) + 0.1588126E+00 ( 4.322eV) + 0.1572619E+00 ( 4.279eV) + 0.1499527E+00 ( 4.080eV) + 0.1337400E+00 ( 3.639eV) + 0.1283932E+00 ( 3.494eV) + 0.1240494E+00 ( 3.376eV) + 0.8849363E-01 ( 2.408eV) + 0.7775973E-01 ( 2.116eV) + 0.7477637E-01 ( 2.035eV) + 0.6671748E-01 ( 1.815eV) + 0.4992800E-01 ( 1.359eV) + 0.4772694E-01 ( 1.299eV) + 0.3619738E-01 ( 0.985eV) + 0.3282046E-01 ( 0.893eV) + 0.2299314E-01 ( 0.626eV) + 0.1357120E-01 ( 0.369eV) + -0.2503812E-01 ( -0.681eV) + -0.3051167E-01 ( -0.830eV) + -0.5186116E-01 ( -1.411eV) + -0.6800880E-01 ( -1.851eV) + -0.6869884E-01 ( -1.869eV) + -0.7398393E-01 ( -2.013eV) + -0.8618369E-01 ( -2.345eV) + -0.1059357E+00 ( -2.883eV) + -0.1238927E+00 ( -3.371eV) + -0.1387666E+00 ( -3.776eV) + -0.1759206E+00 ( -4.787eV) + -0.1767229E+00 ( -4.809eV) + -0.1822001E+00 ( -4.958eV) + -0.1872660E+00 ( -5.096eV) + -0.3122521E+00 ( -8.497eV) + -0.3125705E+00 ( -8.506eV) + -0.4441993E+00 ( -12.087eV) + -0.4444737E+00 ( -12.095eV) + -0.4612313E+00 ( -12.551eV) + -0.4738111E+00 ( -12.893eV) + -0.5801604E+00 ( -15.787eV) + -0.5877561E+00 ( -15.994eV) + -0.5942724E+00 ( -16.171eV) + -0.5978782E+00 ( -16.269eV) + -0.6945246E+00 ( -18.899eV) + -0.6974242E+00 ( -18.978eV) + -0.8076486E+00 ( -21.977eV) + -0.8083381E+00 ( -21.996eV) + + Total PSPW energy : -0.2073156231E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc4/talc4.movecs + + +== Timing == + +cputime in seconds + prologue : 0.601320E+01 + main loop : 0.173770E+01 + epilogue : 0.638850E-01 + total : 0.781479E+01 + cputime/step: 0.434426E+00 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.211167E-01 0.527918E-02 + dot products : 0.313610E+00 0.784025E-01 + geodesic : 0.908277E-01 0.227069E-01 + ffm_dgemm : 0.420780E-01 0.105195E-01 + fmf_dgemm : 0.820267E-01 0.205067E-01 + m_diagonalize : 0.254512E-02 0.636280E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.281832E-01 0.704581E-02 + local pseudopotentials : 0.115108E-02 0.287771E-03 + non-local pseudopotentials : 0.483084E+00 0.120771E+00 + hartree potentials : 0.785112E-03 0.196278E-03 + ion-ion interaction : 0.287426E+00 0.718565E-01 + structure factors : 0.301962E-01 0.754905E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.594018E-01 0.148504E-01 + queue fft : 0.566058E+00 0.141514E+00 + queue fft (serial) : 0.409624E+00 0.102406E+00 + queue fft (message passing): 0.134156E+00 0.335389E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 12:00:39 2011 <<< +warning: line search wanted E= -207.320656 found E= -207.305287 Giving up search, set alpha= 0.01 + + !! Terminating execution since time remaining = 155s + !! is less than the required time = 600s + + + --------------------------------------------------------------- + Failed to converge in maximum number of steps or available time + --------------------------------------------------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 52 -207.31676056 -2.2D-03 1.32536 0.17130 0.00025 0.00180 17543.8 + ok ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.84788721 9.46829334 4.60270454 + 2 Si 14.0000 5.39891532 11.16805121 11.21795521 + 3 Si 14.0000 1.85171195 14.87602505 4.60507764 + 4 Si 14.0000 5.39509058 5.76031951 11.21558211 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 4.39560892 18.26481531 15.81971051 + 7 Mg 12.0000 2.85119361 2.37152925 0.00094924 + 8 O 8.0000 1.31706501 14.00243453 1.86050959 + 9 O 8.0000 5.92973753 6.63391003 13.96015016 + 10 O 8.0000 4.14915680 10.93570894 1.78140629 + 11 O 8.0000 3.09764574 9.70063562 14.03925346 + 12 O 8.0000 1.31079108 8.59707571 1.86050959 + 13 O 8.0000 5.93601145 12.03926885 13.96015016 + 14 O 8.0000 0.65069999 16.82232240 5.50717166 + 15 O 8.0000 6.59610254 3.81402216 10.31348809 + 16 O 8.0000 3.50620271 16.20672372 5.52773852 + 17 O 8.0000 3.74059982 4.42962083 10.29292123 + 18 O 8.0000 1.92305927 12.47626960 5.51191786 + 19 O 8.0000 5.32374326 8.16007496 10.30874189 + 20 H 1.0000 4.41414350 11.40605698 3.21159393 + 21 H 1.0000 2.83265904 9.23028758 12.60906582 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.704 -0.666 0.000 > + a2=< 0.000 16.225 0.000 > + a3=< 1.543 5.078 15.821 > + a= 5.742 b= 16.225 c= 16.687 + alpha= 72.284 beta= 86.759 gamma= 96.664 + omega= 1464.0 + + reciprocal lattice vectors in a.u. + + b1=< 1.102 0.000 -0.107 > + b2=< 0.045 0.387 -0.129 > + b3=< 0.000 0.000 0.397 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 7 Mg | 5 Mg | 3.70857 | 3.70857 + 8 O | 3 Si | 2.92945 | 2.92945 + 9 O | 4 Si | 2.92945 | 2.92945 + 12 O | 1 Si | 2.92697 | 2.92697 + 13 O | 2 Si | 2.92697 | 2.92697 + 14 O | 3 Si | 2.45851 | 2.45851 + 15 O | 4 Si | 2.45851 | 2.45851 + 16 O | 3 Si | 2.31504 | 2.31504 + 17 O | 4 Si | 2.31504 | 2.31504 + 18 O | 1 Si | 3.14329 | 3.14329 + 18 O | 3 Si | 2.56637 | 2.56637 + 19 O | 2 Si | 3.14329 | 3.14329 + 19 O | 4 Si | 2.56637 | 2.56637 + 20 H | 10 O | 1.52869 | 1.52869 + 21 H | 11 O | 1.52869 | 1.52869 + ------------------------------------------------------------------------------ + number of included internuclear distances: 15 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 12 O | 1 Si | 18 O | 124.07 + 13 O | 2 Si | 19 O | 124.07 + 8 O | 3 Si | 14 O | 119.39 + 8 O | 3 Si | 16 O | 132.47 + 8 O | 3 Si | 18 O | 93.28 + 14 O | 3 Si | 16 O | 75.39 + 14 O | 3 Si | 18 O | 128.62 + 16 O | 3 Si | 18 O | 112.13 + 9 O | 4 Si | 15 O | 119.39 + 9 O | 4 Si | 17 O | 132.47 + 9 O | 4 Si | 19 O | 93.28 + 15 O | 4 Si | 17 O | 75.39 + 15 O | 4 Si | 19 O | 128.62 + 17 O | 4 Si | 19 O | 112.13 + 1 Si | 18 O | 3 Si | 142.37 + 2 Si | 19 O | 4 Si | 142.37 + ------------------------------------------------------------------------------ + number of included internuclear angles: 16 + ============================================================================== + + + + ------------------------------------------------------------------------ + pspw optimize failed 0 + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + current input line : + 63: task pspw optimize + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + This type of error is most commonly associated with calculations not reaching + convergence criteria + ------------------------------------------------------------------------ + For more information see the NWChem manual at + http://www.emsl.pnl.gov/docs/nwchem/nwchem.html + + + For further details see manual section: + +0:0:pspw optimize failed:: 0 +(rank:0 hostname:cu1n20 pid:678):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 diff --git a/QA/tests/talc/talc5.nw b/QA/tests/talc/talc5.nw new file mode 100644 index 0000000000..21d2bf3d99 --- /dev/null +++ b/QA/tests/talc/talc5.nw @@ -0,0 +1,63 @@ +echo +PERMANENT_DIR /scratch/talc5 +SCRATCH_DIR /scratch/talc5 + +#Perdikatsis B, Burzlaff H +#Zeitschrift fur Kristallographie 156 (1981) 177-186 +#Strukturverfeinerung am talk Mg3[(OH)2Si4O10] +#http://rruff.geo.arizona.edu/AMS/result.php?mineral=Talc +# Change units to make life hard + +geometry units bohr nocenter noautosym noautoz print + system crystal + lat_a 5.290 + lat_b 9.173 + lat_c 9.460 + alpha 90.46 + beta 98.68 + gamma 90.09 + end +symmetry P-1 +Si 0.24527 0.50259 0.29093 +Si 0.24590 0.83587 0.29108 +Mg 0.00000 0.00000 0.00000 +Mg 0.50012 0.83332 0.99994 +O 0.19910 0.83440 0.11760 +O 0.69700 0.66740 0.11260 +O 0.19800 0.50120 0.11760 +O 0.01990 0.92870 0.34810 +O 0.52020 0.91090 0.34940 +O 0.24290 0.66990 0.34840 +H 0.71900 0.66900 0.20300 +end +#***** setup the nwpw gamma point code **** +nwpw + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + ewald_ncut: 8 + lcao #old default +end +set nwpw:lcao_iterations 20 +set nwpw:minimizer 2 + +nwpw + tolerances 1.0d-9 1.0d-9 +end + +driver + clear + maxiter 200 +end +set includestress .true. # tell driver to optimize unit cell +set nwpw:mulliken .false. +set cgsd:mulliken .false. +set band:mulliken .false. +set nwpw:mulliken_kawai .false. +set driver:linopt 2 + +# These do the same things, but in different ways +set geometry:inactlist 1:21 +set nwpw:zero_forces .true. + +task pspw optimize + diff --git a/QA/tests/talc/talc5.out b/QA/tests/talc/talc5.out new file mode 100644 index 0000000000..ec4cfff756 --- /dev/null +++ b/QA/tests/talc/talc5.out @@ -0,0 +1,86647 @@ +HP-MPI licensed for ISV application. +All connections between all procs tested: SUCCESS + argument 1 = talc5.nw + + + +============================== echo of input deck ============================== +echo +PERMANENT_DIR /scratch/talc5 +SCRATCH_DIR /scratch/talc5 + +#Perdikatsis B, Burzlaff H +#Zeitschrift fur Kristallographie 156 (1981) 177-186 +#Strukturverfeinerung am talk Mg3[(OH)2Si4O10] +#http://rruff.geo.arizona.edu/AMS/result.php?mineral=Talc +# Change units to make life hard + +geometry units bohr nocenter noautosym noautoz print + system crystal + lat_a 5.290 + lat_b 9.173 + lat_c 9.460 + alpha 90.46 + beta 98.68 + gamma 90.09 + end +symmetry P-1 +Si 0.24527 0.50259 0.29093 +Si 0.24590 0.83587 0.29108 +Mg 0.00000 0.00000 0.00000 +Mg 0.50012 0.83332 0.99994 +O 0.19910 0.83440 0.11760 +O 0.69700 0.66740 0.11260 +O 0.19800 0.50120 0.11760 +O 0.01990 0.92870 0.34810 +O 0.52020 0.91090 0.34940 +O 0.24290 0.66990 0.34840 +H 0.71900 0.66900 0.20300 +end +#***** setup the nwpw gamma point code **** +nwpw + energy_cutoff: 21.0d0 + wavefunction_cutoff: 21.0d0 + ewald_ncut: 8 + lcao #old default +end +set nwpw:lcao_iterations 20 +set nwpw:minimizer 2 + +nwpw + tolerances 1.0d-9 1.0d-9 +end + +driver + clear + maxiter 200 +end +set includestress .true. # tell driver to optimize unit cell +set nwpw:mulliken .false. +set cgsd:mulliken .false. +set band:mulliken .false. +set nwpw:mulliken_kawai .false. +set driver:linopt 2 + +# These do the same things, but in different ways +set geometry:inactlist 1:21 +set nwpw:zero_forces .true. + +task pspw optimize + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = cu1n20 + program = /scratch/nwchem + date = Thu Apr 7 07:08:15 2011 + + compiled = Thu_Apr_07_07:00:08_2011 + source = /home/d3p852/nwchem-6.0 + nwchem branch = Development + input = talc5.nw + prefix = talc5. + data base = /scratch/talc5/talc5.db + status = startup + nproc = 1 + time left = 17699s + + + + Memory information + ------------------ + + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /scratch/talc5 + 0 scratch = /scratch/talc5 + + + + + NWChem Input Module + ------------------- + + + + !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.88209145 4.58612417 2.72058075 + 2 Si 14.0000 2.98011786 4.50261739 6.63074344 + 3 Si 14.0000 0.88520998 7.64328499 2.72198345 + 4 Si 14.0000 2.97699933 1.44545657 6.62934075 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21793304 7.56394423 9.35076311 + 7 Mg 12.0000 2.64427627 1.52479733 0.00056108 + 8 O 8.0000 0.88533028 7.64336518 1.09971572 + 9 O 8.0000 2.97687902 1.44537638 8.25160847 + 10 O 8.0000 3.52635695 6.10771662 1.05295910 + 11 O 8.0000 0.33585235 2.98102494 8.29836509 + 12 O 8.0000 0.87951129 4.58693072 1.09971572 + 13 O 8.0000 2.98269802 4.50181084 8.25160847 + 14 O 8.0000 -0.39174080 8.49236192 3.25519595 + 15 O 8.0000 4.25395011 0.59637964 6.09612824 + 16 O 8.0000 2.25298682 8.32482654 3.26735267 + 17 O 8.0000 1.60922249 0.76391502 6.08397152 + 18 O 8.0000 0.78749941 6.11651371 3.25800135 + 19 O 8.0000 3.07470990 2.97222785 6.09332284 + 20 H 1.0000 3.51366512 6.11534483 1.89831881 + 21 H 1.0000 0.34854419 2.97339673 7.45300538 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.290 -0.008 0.000 > + a2=< 0.000 9.173 0.000 > + a3=< -1.428 -0.076 9.351 > + a= 5.290 b= 9.173 c= 9.460 + alpha= 90.460 beta= 98.680 gamma= 90.090 + omega= 453.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.188 0.000 0.181 > + b2=< 0.001 0.685 0.006 > + b3=< 0.000 0.000 0.672 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 Si | 1 Si | 4.43825 | 4.43825 + 3 Si | 1 Si | 3.05716 | 3.05716 + 4 Si | 2 Si | 3.05716 | 3.05716 + 6 Mg | 2 Si | 4.45820 | 4.45820 + 7 Mg | 1 Si | 4.45820 | 4.45820 + 7 Mg | 5 Mg | 3.05241 | 3.05241 + 8 O | 1 Si | 3.46034 | 3.46034 + 8 O | 3 Si | 1.62227 | 1.62227 + 9 O | 2 Si | 3.46034 | 3.46034 + 9 O | 4 Si | 1.62227 | 1.62227 + 10 O | 1 Si | 3.47683 | 3.47683 + 10 O | 3 Si | 3.48127 | 3.48127 + 11 O | 2 Si | 3.47683 | 3.47683 + 11 O | 4 Si | 3.48127 | 3.48127 + 12 O | 1 Si | 1.62087 | 1.62087 + 12 O | 3 Si | 3.46021 | 3.46021 + 12 O | 7 Mg | 3.70124 | 3.70124 + 13 O | 2 Si | 1.62087 | 1.62087 + 13 O | 4 Si | 3.46021 | 3.46021 + 13 O | 6 Mg | 3.70124 | 3.70124 + 14 O | 3 Si | 1.62353 | 1.62353 + 14 O | 8 O | 2.64534 | 2.64534 + 15 O | 4 Si | 1.62353 | 1.62353 + 15 O | 9 O | 2.64534 | 2.64534 + 16 O | 3 Si | 1.62257 | 1.62257 + 16 O | 8 O | 2.65208 | 2.65208 + 16 O | 14 O | 2.65006 | 2.65006 + 17 O | 4 Si | 1.62257 | 1.62257 + 17 O | 9 O | 2.65208 | 2.65208 + 17 O | 15 O | 2.65006 | 2.65006 + 18 O | 1 Si | 1.62476 | 1.62476 + 18 O | 3 Si | 1.62108 | 1.62108 + 18 O | 8 O | 2.64557 | 2.64557 + 18 O | 12 O | 2.64694 | 2.64694 + 18 O | 14 O | 2.65241 | 2.65241 + 18 O | 16 O | 2.65036 | 2.65036 + 19 O | 2 Si | 1.62476 | 1.62476 + 19 O | 4 Si | 1.62108 | 1.62108 + 19 O | 9 O | 2.64557 | 2.64557 + 19 O | 13 O | 2.64694 | 2.64694 + 19 O | 15 O | 2.65241 | 2.65241 + 19 O | 17 O | 2.65036 | 2.65036 + 20 H | 10 O | 0.84549 | 0.84549 + 21 H | 11 O | 0.84549 | 0.84549 + ------------------------------------------------------------------------------ + number of included internuclear distances: 44 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 Si | 1 Si | 3 Si | 91.03 + 2 Si | 1 Si | 7 Mg | 109.74 + 2 Si | 1 Si | 8 O | 115.40 + 2 Si | 1 Si | 10 O | 94.09 + 2 Si | 1 Si | 12 O | 151.86 + 2 Si | 1 Si | 18 O | 75.75 + 3 Si | 1 Si | 7 Mg | 133.36 + 1 Si | 3 Si | 8 O | 89.98 + 3 Si | 1 Si | 10 O | 64.01 + 3 Si | 1 Si | 12 O | 90.00 + 1 Si | 18 O | 3 Si | 140.74 + 7 Mg | 1 Si | 8 O | 108.69 + 7 Mg | 1 Si | 10 O | 72.98 + 1 Si | 12 O | 7 Mg | 107.21 + 7 Mg | 1 Si | 18 O | 150.65 + 8 O | 1 Si | 10 O | 52.26 + 8 O | 1 Si | 12 O | 62.04 + 1 Si | 18 O | 8 O | 105.76 + 10 O | 1 Si | 12 O | 61.40 + 10 O | 1 Si | 18 O | 77.92 + 12 O | 1 Si | 18 O | 109.28 + 1 Si | 2 Si | 4 Si | 91.03 + 1 Si | 2 Si | 6 Mg | 109.74 + 1 Si | 2 Si | 9 O | 115.40 + 1 Si | 2 Si | 11 O | 94.09 + 1 Si | 2 Si | 13 O | 151.86 + 1 Si | 2 Si | 19 O | 75.75 + 4 Si | 2 Si | 6 Mg | 133.36 + 2 Si | 4 Si | 9 O | 89.98 + 4 Si | 2 Si | 11 O | 64.01 + 4 Si | 2 Si | 13 O | 90.00 + 2 Si | 19 O | 4 Si | 140.74 + 6 Mg | 2 Si | 9 O | 108.69 + 6 Mg | 2 Si | 11 O | 72.98 + 2 Si | 13 O | 6 Mg | 107.21 + 6 Mg | 2 Si | 19 O | 150.65 + 9 O | 2 Si | 11 O | 52.26 + 9 O | 2 Si | 13 O | 62.04 + 2 Si | 19 O | 9 O | 105.76 + 11 O | 2 Si | 13 O | 61.40 + 11 O | 2 Si | 19 O | 77.92 + 13 O | 2 Si | 19 O | 109.28 + 1 Si | 3 Si | 8 O | 89.98 + 3 Si | 1 Si | 10 O | 64.01 + 3 Si | 1 Si | 12 O | 90.00 + 1 Si | 3 Si | 14 O | 121.49 + 1 Si | 3 Si | 16 O | 114.90 + 3 Si | 18 O | 1 Si | 140.74 + 8 O | 3 Si | 10 O | 61.35 + 8 O | 3 Si | 12 O | 62.04 + 8 O | 3 Si | 14 O | 109.18 + 8 O | 3 Si | 16 O | 109.64 + 8 O | 3 Si | 18 O | 109.31 + 10 O | 3 Si | 12 O | 52.18 + 10 O | 3 Si | 14 O | 170.02 + 10 O | 3 Si | 16 O | 72.96 + 10 O | 3 Si | 18 O | 77.81 + 12 O | 3 Si | 14 O | 127.92 + 12 O | 3 Si | 16 O | 122.00 + 3 Si | 18 O | 12 O | 105.82 + 14 O | 3 Si | 16 O | 109.45 + 14 O | 3 Si | 18 O | 109.67 + 16 O | 3 Si | 18 O | 109.59 + 2 Si | 4 Si | 9 O | 89.98 + 4 Si | 2 Si | 11 O | 64.01 + 4 Si | 2 Si | 13 O | 90.00 + 2 Si | 4 Si | 15 O | 121.49 + 2 Si | 4 Si | 17 O | 114.90 + 4 Si | 19 O | 2 Si | 140.74 + 9 O | 4 Si | 11 O | 61.35 + 9 O | 4 Si | 13 O | 62.04 + 9 O | 4 Si | 15 O | 109.18 + 9 O | 4 Si | 17 O | 109.64 + 9 O | 4 Si | 19 O | 109.31 + 11 O | 4 Si | 13 O | 52.18 + 11 O | 4 Si | 15 O | 170.02 + 11 O | 4 Si | 17 O | 72.96 + 11 O | 4 Si | 19 O | 77.81 + 13 O | 4 Si | 15 O | 127.92 + 13 O | 4 Si | 17 O | 122.00 + 4 Si | 19 O | 13 O | 105.82 + 15 O | 4 Si | 17 O | 109.45 + 15 O | 4 Si | 19 O | 109.67 + 17 O | 4 Si | 19 O | 109.59 + 6 Mg | 13 O | 2 Si | 107.21 + 1 Si | 7 Mg | 5 Mg | 90.04 + 7 Mg | 12 O | 1 Si | 107.21 + 5 Mg | 7 Mg | 12 O | 90.02 + 8 O | 3 Si | 1 Si | 89.98 + 1 Si | 8 O | 14 O | 84.34 + 1 Si | 8 O | 16 O | 81.06 + 8 O | 18 O | 1 Si | 105.76 + 8 O | 3 Si | 14 O | 109.18 + 8 O | 3 Si | 16 O | 109.64 + 8 O | 3 Si | 18 O | 109.31 + 8 O | 14 O | 16 O | 60.11 + 14 O | 8 O | 18 O | 60.17 + 8 O | 18 O | 16 O | 60.10 + 9 O | 4 Si | 2 Si | 89.98 + 2 Si | 9 O | 15 O | 84.34 + 2 Si | 9 O | 17 O | 81.06 + 9 O | 19 O | 2 Si | 105.76 + 9 O | 4 Si | 15 O | 109.18 + 9 O | 4 Si | 17 O | 109.64 + 9 O | 4 Si | 19 O | 109.31 + 9 O | 15 O | 17 O | 60.11 + 15 O | 9 O | 19 O | 60.17 + 9 O | 19 O | 17 O | 60.10 + 10 O | 1 Si | 3 Si | 64.01 + 1 Si | 10 O | 20 H | 60.85 + 3 Si | 10 O | 20 H | 60.35 + 11 O | 2 Si | 4 Si | 64.01 + 2 Si | 11 O | 21 H | 60.85 + 4 Si | 11 O | 21 H | 60.35 + 12 O | 1 Si | 3 Si | 90.00 + 1 Si | 12 O | 7 Mg | 107.21 + 12 O | 1 Si | 18 O | 109.28 + 3 Si | 12 O | 7 Mg | 150.37 + 12 O | 18 O | 3 Si | 105.82 + 7 Mg | 12 O | 18 O | 137.46 + 13 O | 2 Si | 4 Si | 90.00 + 2 Si | 13 O | 6 Mg | 107.21 + 13 O | 2 Si | 19 O | 109.28 + 4 Si | 13 O | 6 Mg | 150.37 + 13 O | 19 O | 4 Si | 105.82 + 6 Mg | 13 O | 19 O | 137.46 + 14 O | 3 Si | 8 O | 109.18 + 14 O | 3 Si | 16 O | 109.45 + 14 O | 3 Si | 18 O | 109.67 + 8 O | 14 O | 16 O | 60.11 + 14 O | 8 O | 18 O | 60.17 + 14 O | 16 O | 18 O | 60.05 + 15 O | 4 Si | 9 O | 109.18 + 15 O | 4 Si | 17 O | 109.45 + 15 O | 4 Si | 19 O | 109.67 + 9 O | 15 O | 17 O | 60.11 + 15 O | 9 O | 19 O | 60.17 + 15 O | 17 O | 19 O | 60.05 + 16 O | 3 Si | 8 O | 109.64 + 16 O | 3 Si | 14 O | 109.45 + 16 O | 3 Si | 18 O | 109.59 + 16 O | 14 O | 8 O | 60.11 + 16 O | 18 O | 8 O | 60.10 + 14 O | 16 O | 18 O | 60.05 + 17 O | 4 Si | 9 O | 109.64 + 17 O | 4 Si | 15 O | 109.45 + 17 O | 4 Si | 19 O | 109.59 + 17 O | 15 O | 9 O | 60.11 + 17 O | 19 O | 9 O | 60.10 + 15 O | 17 O | 19 O | 60.05 + 1 Si | 18 O | 3 Si | 140.74 + 1 Si | 18 O | 8 O | 105.76 + 18 O | 1 Si | 12 O | 109.28 + 1 Si | 18 O | 14 O | 150.37 + 1 Si | 18 O | 16 O | 138.92 + 18 O | 3 Si | 8 O | 109.31 + 3 Si | 18 O | 12 O | 105.82 + 18 O | 3 Si | 14 O | 109.67 + 18 O | 3 Si | 16 O | 109.59 + 8 O | 18 O | 12 O | 70.55 + 18 O | 8 O | 14 O | 60.17 + 8 O | 18 O | 16 O | 60.10 + 12 O | 18 O | 14 O | 122.15 + 12 O | 18 O | 16 O | 117.72 + 18 O | 16 O | 14 O | 60.05 + 2 Si | 19 O | 4 Si | 140.74 + 2 Si | 19 O | 9 O | 105.76 + 19 O | 2 Si | 13 O | 109.28 + 2 Si | 19 O | 15 O | 150.37 + 2 Si | 19 O | 17 O | 138.92 + 19 O | 4 Si | 9 O | 109.31 + 4 Si | 19 O | 13 O | 105.82 + 19 O | 4 Si | 15 O | 109.67 + 19 O | 4 Si | 17 O | 109.59 + 9 O | 19 O | 13 O | 70.55 + 19 O | 9 O | 15 O | 60.17 + 9 O | 19 O | 17 O | 60.10 + 13 O | 19 O | 15 O | 122.15 + 13 O | 19 O | 17 O | 117.72 + 19 O | 17 O | 15 O | 60.05 + ------------------------------------------------------------------------------ + number of included internuclear angles: 180 + ============================================================================== + + + + + Deleted DRIVER restart files + + + + NWChem Geometry Optimization + ---------------------------- + + + gradient inactive atoms 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 + gradient inactive atoms 16 17 18 19 20 21 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 200 + initial hessian option (inhess) = 0 + line search option (linopt) = 2 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = + + + ------------------- + Energy Minimization + ------------------- + + INCLUDING STRESS !!!!!!!!!!!!!!!! + + Using diagonal initial Hessian + The initial hessian + + 1 2 3 4 5 6 7 8 + 1 56.4591 -7.1084 -17.1022 -0.5077 0.0071 -0.1873 -0.2860 0.0046 + 2 -7.1084 509.3449 28.0562 0.0071 -0.0014 0.0672 0.0046 -13.2142 + 3 -17.1022 28.0562 445.2001 -0.1873 0.0672 -4.2863 0.0772 0.1057 + 4 -0.5077 0.0071 -0.1873 56.1010 -7.1099 -17.2846 -0.1544 0.0329 + 5 0.0071 -0.0014 0.0672 -7.1099 508.7503 28.0601 0.0329 -0.8275 + 6 -0.1873 0.0672 -4.2863 -17.2846 28.0601 445.1072 -0.0176 0.4240 + 7 -0.2860 0.0046 0.0772 -0.1544 0.0329 -0.0176 172.6932 -6.4213 + 8 0.0046 -13.2142 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0.0008 -0.0007 -0.0757 0.0000 + 33 -0.9827 -0.0068 -0.0913 -0.0871 0.0863 -0.0757 -8.5726 0.0000 + 34 -0.0145 -0.3539 -0.0038 0.0930 -0.0258 0.0272 0.0608 0.0000 + 35 -0.0427 -0.0038 -0.3573 -0.1857 0.0272 -0.1105 -0.2261 0.0000 + 36 -0.3924 0.0930 -0.1857 -0.1221 0.0608 -0.2261 -0.4640 0.0000 + 37 0.0539 -0.0258 0.0272 0.0608 -0.3539 -0.0038 0.0930 0.0000 + 38 -1.2618 0.0272 -0.1105 -0.2261 -0.0038 -0.3573 -0.1857 0.0000 + 39 -1.8188 0.0608 -0.2261 -0.4640 0.0930 -0.1857 -0.1221 0.0000 + 40 0.0188 -0.0893 -0.1350 -0.0537 -0.0003 -0.0030 -0.0034 0.0000 + 41 -0.1069 -0.1350 -0.5393 -0.2738 -0.0030 -0.0257 -0.0291 0.0000 + 42 -0.1264 -0.0537 -0.2738 -0.1430 -0.0034 -0.0291 -0.0329 0.0000 + 43 0.0637 -0.0003 -0.0030 -0.0034 -0.0893 -0.1350 -0.0537 0.0000 + 44 -0.1197 -0.0030 -0.0257 -0.0291 -0.1350 -0.5393 -0.2738 0.0000 + 45 -0.0160 -0.0034 -0.0291 -0.0329 -0.0537 -0.2738 -0.1430 0.0000 + 46 -0.0076 -0.0972 0.1620 0.1271 -0.0015 0.0056 0.0050 0.0000 + 47 -0.1092 0.1620 -0.6166 -0.4281 0.0056 -0.0260 -0.0083 0.0000 + 48 -0.1175 0.1271 -0.4281 -0.3011 0.0050 -0.0083 -0.0400 0.0000 + 49 0.1033 -0.0015 0.0056 0.0050 -0.0972 0.1620 0.1271 0.0000 + 50 0.1650 0.0056 -0.0260 -0.0083 0.1620 -0.6166 -0.4281 0.0000 + 51 -0.0286 0.0050 -0.0083 -0.0400 0.1271 -0.4281 -0.3011 0.0000 + 52 -0.0013 -0.4840 0.0014 0.0901 -0.0005 -0.0007 0.0066 0.0000 + 53 0.1636 0.0014 0.0000 0.0006 -0.0007 -0.0408 0.0266 0.0000 + 54 -0.1635 0.0901 0.0006 -0.4157 0.0066 0.0266 -0.0899 0.0000 + 55 -13.2413 -0.0005 -0.0007 0.0066 -0.4840 0.0014 0.0901 0.0000 + 56 -22.7667 -0.0007 -0.0408 0.0266 0.0014 0.0000 0.0006 0.0000 + 57 165.2284 0.0066 0.0266 -0.0899 0.0901 0.0006 -0.4157 0.0000 + 58 0.0066 39.1954 -4.7685 -5.6431 -0.0018 -0.0054 -0.0063 0.0000 + 59 0.0266 -4.7685 80.2495 -17.4455 -0.0054 -0.0165 -0.0193 0.0000 + 60 -0.0899 -5.6431 -17.4455 152.6161 -0.0063 -0.0193 -0.0225 0.0000 + 61 0.0901 -0.0018 -0.0054 -0.0063 39.1954 -4.7685 -5.6431 0.0000 + 62 0.0006 -0.0054 -0.0165 -0.0193 -4.7685 80.2495 -17.4455 0.0000 + 63 -0.4157 -0.0063 -0.0193 -0.0225 -5.6431 -17.4455 152.6161 0.0000 + 64 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11.8904 + 68 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 + 69 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 + 72 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 + + 65 66 67 68 69 70 71 72 + 64 0.0000 0.0000 0.0000 0.0094 -0.0001 0.0000 0.0000 0.0092 + 65 10.0000 0.0000 0.0094 0.0000 -0.0014 0.0000 0.0000 0.0000 + 66 0.0000 10.2886 -0.0001 -0.0014 0.0000 0.0092 0.0000 0.0000 + 67 0.0094 -0.0001 10.0017 0.0000 0.0000 0.0000 0.0000 0.0000 + 68 0.0000 -0.0014 0.0000 11.0902 0.0000 0.0000 0.0000 0.0053 + 69 -0.0014 0.0000 0.0000 0.0000 10.0091 0.0000 0.0053 0.0000 + 70 0.0000 0.0092 0.0000 0.0000 0.0000 10.0000 0.0000 0.0000 + 71 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 10.0000 0.0000 + 72 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0000 11.0694 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.88209145 4.58612417 2.72058075 + 2 Si 14.0000 2.98011786 4.50261739 6.63074344 + 3 Si 14.0000 0.88520998 7.64328499 2.72198345 + 4 Si 14.0000 2.97699933 1.44545657 6.62934075 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.21793304 7.56394423 9.35076311 + 7 Mg 12.0000 2.64427627 1.52479733 0.00056108 + 8 O 8.0000 0.88533028 7.64336518 1.09971572 + 9 O 8.0000 2.97687902 1.44537638 8.25160847 + 10 O 8.0000 3.52635695 6.10771662 1.05295910 + 11 O 8.0000 0.33585235 2.98102494 8.29836509 + 12 O 8.0000 0.87951129 4.58693072 1.09971572 + 13 O 8.0000 2.98269802 4.50181084 8.25160847 + 14 O 8.0000 -0.39174080 8.49236192 3.25519595 + 15 O 8.0000 4.25395011 0.59637964 6.09612824 + 16 O 8.0000 2.25298682 8.32482654 3.26735267 + 17 O 8.0000 1.60922249 0.76391502 6.08397152 + 18 O 8.0000 0.78749941 6.11651371 3.25800135 + 19 O 8.0000 3.07470990 2.97222785 6.09332284 + 20 H 1.0000 3.51366512 6.11534483 1.89831881 + 21 H 1.0000 0.34854419 2.97339673 7.45300538 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.290 -0.008 0.000 > + a2=< 0.000 9.173 0.000 > + a3=< -1.428 -0.076 9.351 > + a= 5.290 b= 9.173 c= 9.460 + alpha= 90.460 beta= 98.680 gamma= 90.090 + omega= 453.8 + + reciprocal lattice vectors in a.u. + + b1=< 1.188 0.000 0.181 > + b2=< 0.001 0.685 0.006 > + b3=< 0.000 0.000 0.672 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:08:15 2011 <<< + ================ input data ======================== + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for Si + + Generated formatted_filename: /scratch/talc5/Si.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for Mg + + Generated formatted_filename: /scratch/talc5/Mg.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for O + + Generated formatted_filename: /scratch/talc5/O.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + Generating 1d pseudopotential for H + + Generated formatted_filename: /scratch/talc5/H.vpp + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc5/Si.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc5/Mg.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc5/O.aorb + library name resolved from: environment + NWCHEM_NWPW_LIBRARY set to: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/nwpw/libraryps/> + + Generated formatted atomic orbitals, filename: /scratch/talc5/H.aorb + + lcao guess, initial psi:talc5.movecs + - spin, nalpha, nbeta: 1 48 + 0 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.724 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.290 -0.008 0.000 > + a2=< 0.000 9.173 0.000 > + a3=< -1.428 -0.076 9.351 > + reciprocal: b1=< 1.188 0.000 0.181 > + b2=< 0.001 0.685 0.006 > + b3=< 0.000 0.000 0.672 > + lattice: a= 5.290 b= 9.173 c= 9.460 + alpha= 90.460 beta= 98.680 gamma= 90.090 + omega= 453.8 + + density cutoff= 21.000 fft= 12x 20x 20( 1054 waves 1054 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 20( 1054 waves 1054 per task) + ewald summation: cut radius= 1.68 and 8 + madelung= 1.56123651 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:08:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + - 15 steepest descent iterations performed + 10 -0.1771973143E+03 -0.66474E-02 0.25663E+00 + - 10 steepest descent iterations performed + 20 -0.1772165799E+03 -0.37542E-03 0.18478E-02 + 30 -0.1772173901E+03 -0.12523E-04 0.71870E-04 + 40 -0.1772174362E+03 -0.18778E-05 0.65715E-05 + 50 -0.1772174448E+03 -0.27923E-06 0.16807E-05 + 60 -0.1772174458E+03 -0.41592E-07 0.13784E-06 + 70 -0.1772174460E+03 -0.14027E-07 0.27486E-07 + 80 -0.1772174463E+03 -0.46850E-07 0.77798E-07 + - 10 steepest descent iterations performed + 90 -0.1772174465E+03 -0.10158E-07 0.17552E-07 + 100 -0.1772174466E+03 -0.15864E-07 0.26516E-07 + - 10 steepest descent iterations performed + 110 -0.1772174467E+03 -0.84219E-08 0.10013E-07 + 120 -0.1772174468E+03 -0.12496E-07 0.31436E-07 + - 10 steepest descent iterations performed + 130 -0.1772174469E+03 -0.63777E-08 0.12936E-07 + 140 -0.1772174469E+03 -0.50211E-08 0.91827E-08 + 150 -0.1772174472E+03 -0.24896E-07 0.26497E-06 + - 10 steepest descent iterations performed + 160 -0.1772174473E+03 -0.33353E-08 0.73822E-08 + 170 -0.1772174473E+03 -0.82613E-09 0.23263E-08 + 180 -0.1772174473E+03 -0.74796E-09 0.37633E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:09:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1772174473E+03 ( -0.84389E+01/ion) + total orbital energy: 0.4291553022E+02 ( 0.89407E+00/electron) + hartree energy : 0.1052225385E+03 ( 0.21921E+01/electron) + exc-corr energy : -0.6257594654E+02 ( -0.13037E+01/electron) + ion-ion energy : -0.1332110824E+03 ( -0.63434E+01/ion) + + kinetic (planewave) : 0.2074388679E+03 ( 0.43216E+01/electron) + V_local (planewave) : -0.3017064664E+03 ( -0.62856E+01/electron) + V_nl (planewave) : 0.7614641655E+01 ( 0.15864E+00/electron) + V_Coul (planewave) : 0.2104450770E+03 ( 0.43843E+01/electron) + V_xc. (planewave) : -0.8087658995E+02 ( -0.16849E+01/electron) + Virial Coefficient : -0.7931172174E+00 + + orbital energies: + 0.1043742E+01 ( 28.402eV) + 0.9536589E+00 ( 25.951eV) + 0.9500211E+00 ( 25.852eV) + 0.9397540E+00 ( 25.572eV) + 0.8966277E+00 ( 24.399eV) + 0.8665164E+00 ( 23.579eV) + 0.8610068E+00 ( 23.429eV) + 0.8272462E+00 ( 22.511eV) + 0.8091774E+00 ( 22.019eV) + 0.7788691E+00 ( 21.194eV) + 0.7728686E+00 ( 21.031eV) + 0.7681448E+00 ( 20.902eV) + 0.7673002E+00 ( 20.879eV) + 0.7271228E+00 ( 19.786eV) + 0.7156037E+00 ( 19.473eV) + 0.7095806E+00 ( 19.309eV) + 0.6875702E+00 ( 18.710eV) + 0.6391335E+00 ( 17.392eV) + 0.6215147E+00 ( 16.912eV) + 0.6090786E+00 ( 16.574eV) + 0.5934710E+00 ( 16.149eV) + 0.5444103E+00 ( 14.814eV) + 0.5296462E+00 ( 14.413eV) + 0.5216997E+00 ( 14.196eV) + 0.4520210E+00 ( 12.300eV) + 0.4241509E+00 ( 11.542eV) + 0.3719942E+00 ( 10.123eV) + 0.3702795E+00 ( 10.076eV) + 0.3597457E+00 ( 9.789eV) + 0.3071003E+00 ( 8.357eV) + 0.2922428E+00 ( 7.952eV) + 0.2870303E+00 ( 7.811eV) + 0.2713100E+00 ( 7.383eV) + 0.2693323E+00 ( 7.329eV) + 0.2631302E+00 ( 7.160eV) + 0.2012849E+00 ( 5.477eV) + 0.1812844E+00 ( 4.933eV) + 0.1279006E+00 ( 3.480eV) + 0.1090140E+00 ( 2.966eV) + 0.9156734E-01 ( 2.492eV) + 0.6207683E-01 ( 1.689eV) + 0.3100218E-01 ( 0.844eV) + 0.1345933E-01 ( 0.366eV) + -0.4285295E-01 ( -1.166eV) + -0.9858687E-01 ( -2.683eV) + -0.2128467E+00 ( -5.792eV) + -0.3831848E+00 ( -10.427eV) + -0.4244544E+00 ( -11.550eV) + + Total PSPW energy : -0.1772174473E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0005, 0.0002, -0.0004 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0005, 0.0002, -0.0004 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -5.51357 0.36315 0.04466 ) + ( 0.55576 -4.66628 -0.30367 ) + ( -1.42226 -0.35691 -5.56201 ) + =================================================== + |S| = 0.92625E+01 + pressure = -.525E+01 au + = -.154E+04 Mbar + = -.154E+06 GPa + = -.152E+10 atm + + + dE/da = -5.51444 + dE/db = -4.66628 + dE/dc = -5.50242 + dE/dalpha = 3.31189 + dE/dbeta = 7.52400 + dE/dgamma = -2.83126 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.340482E+02 + main loop : 0.415848E+02 + epilogue : 0.264211E-01 + total : 0.756595E+02 + cputime/step: 0.917987E-01 ( 453 evalulations, 171 linesearches) + + +Time spent doing total step + FFTs : 0.182653E+01 0.403208E-02 + dot products : 0.763937E+01 0.168640E-01 + geodesic : 0.803043E+01 0.177272E-01 + ffm_dgemm : 0.170916E+01 0.377298E-02 + fmf_dgemm : 0.512548E+01 0.113145E-01 + m_diagonalize : 0.301805E+00 0.666236E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.906094E+00 0.200021E-02 + local pseudopotentials : 0.375891E-02 0.829781E-05 + non-local pseudopotentials : 0.813574E+01 0.179597E-01 + hartree potentials : 0.396905E-01 0.876170E-04 + ion-ion interaction : 0.653523E+01 0.144266E-01 + structure factors : 0.109889E+02 0.242581E-01 + phase factors : 0.798702E-04 0.176314E-06 + masking and packing : 0.101328E+02 0.223681E-01 + queue fft : 0.110162E+02 0.243182E-01 + queue fft (serial) : 0.589328E+01 0.130094E-01 + queue fft (message passing): 0.389224E+01 0.859214E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:09:31 2011 <<< + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -177.21744732 0.0D+00 5.56201 1.09160 0.00000 0.00000 75.7 + + + Restricting large step in mode 70 eval= 1.1D+01 step= 3.9D-01 new= 3.0D-01 + Restricting large step in mode 71 eval= 1.1D+01 step= 5.2D-01 new= 3.0D-01 + Restricting large step in mode 72 eval= 1.2D+01 step= 4.7D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:09:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.343 -0.018 0.025 > + a2=< -0.007 9.214 0.006 > + a3=< -1.429 -0.070 9.417 > + reciprocal: b1=< 1.175 0.001 0.178 > + b2=< 0.002 0.682 0.005 > + b3=< -0.003 0.000 0.667 > + lattice: a= 5.343 b= 9.214 c= 9.525 + alpha= 90.378 beta= 98.356 gamma= 90.237 + omega= 463.9 + + density cutoff= 21.000 fft= 12x 20x 20( 1073 waves 1073 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 20( 1073 waves 1073 per task) + ewald summation: cut radius= 1.70 and 8 + madelung= 1.56410709 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:09:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1782678037E+03 -0.57558E-04 0.76832E-02 + 20 -0.1782680348E+03 -0.12787E-04 0.53593E-04 + 30 -0.1782680936E+03 -0.17241E-05 0.15067E-04 + 40 -0.1782680990E+03 -0.14264E-06 0.78852E-06 + 50 -0.1782680994E+03 -0.12283E-07 0.32439E-07 + 60 -0.1782680995E+03 -0.14014E-08 0.60049E-08 + 70 -0.1782680995E+03 -0.81751E-09 0.49739E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:09:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1782680995E+03 ( -0.84890E+01/ion) + total orbital energy: 0.4119538714E+02 ( 0.85824E+00/electron) + hartree energy : 0.1052193230E+03 ( 0.21921E+01/electron) + exc-corr energy : -0.6231446677E+02 ( -0.12982E+01/electron) + ion-ion energy : -0.1324719292E+03 ( -0.63082E+01/ion) + + kinetic (planewave) : 0.2059460977E+03 ( 0.42905E+01/electron) + V_local (planewave) : -0.3019483495E+03 ( -0.62906E+01/electron) + V_nl (planewave) : 0.7301225263E+01 ( 0.15211E+00/electron) + V_Coul (planewave) : 0.2104386459E+03 ( 0.43841E+01/electron) + V_xc. (planewave) : -0.8054223230E+02 ( -0.16780E+01/electron) + Virial Coefficient : -0.7999700524E+00 + + orbital energies: + 0.1020261E+01 ( 27.763eV) + 0.9334566E+00 ( 25.401eV) + 0.9255421E+00 ( 25.185eV) + 0.9154289E+00 ( 24.910eV) + 0.8726152E+00 ( 23.745eV) + 0.8442420E+00 ( 22.973eV) + 0.8379036E+00 ( 22.801eV) + 0.8038170E+00 ( 21.873eV) + 0.7868933E+00 ( 21.413eV) + 0.7564852E+00 ( 20.585eV) + 0.7539868E+00 ( 20.517eV) + 0.7471659E+00 ( 20.332eV) + 0.7452253E+00 ( 20.279eV) + 0.7035650E+00 ( 19.145eV) + 0.6959078E+00 ( 18.937eV) + 0.6904328E+00 ( 18.788eV) + 0.6658937E+00 ( 18.120eV) + 0.6186311E+00 ( 16.834eV) + 0.6039350E+00 ( 16.434eV) + 0.5916586E+00 ( 16.100eV) + 0.5742861E+00 ( 15.627eV) + 0.5215043E+00 ( 14.191eV) + 0.5102161E+00 ( 13.884eV) + 0.5046564E+00 ( 13.733eV) + 0.4359740E+00 ( 11.864eV) + 0.4072816E+00 ( 11.083eV) + 0.3576043E+00 ( 9.731eV) + 0.3524908E+00 ( 9.592eV) + 0.3449478E+00 ( 9.387eV) + 0.2882614E+00 ( 7.844eV) + 0.2795528E+00 ( 7.607eV) + 0.2718960E+00 ( 7.399eV) + 0.2607269E+00 ( 7.095eV) + 0.2601888E+00 ( 7.080eV) + 0.2463862E+00 ( 6.705eV) + 0.1932547E+00 ( 5.259eV) + 0.1607790E+00 ( 4.375eV) + 0.1118481E+00 ( 3.044eV) + 0.9358699E-01 ( 2.547eV) + 0.7585225E-01 ( 2.064eV) + 0.4369985E-01 ( 1.189eV) + 0.1039289E-01 ( 0.283eV) + -0.9310221E-02 ( -0.253eV) + -0.5503070E-01 ( -1.497eV) + -0.1104672E+00 ( -3.006eV) + -0.2212468E+00 ( -6.020eV) + -0.3921789E+00 ( -10.672eV) + -0.4325064E+00 ( -11.769eV) + + Total PSPW energy : -0.1782680995E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0005, 0.0002, -0.0004 ) au +|mu| = 0.0007 au, 0.0019 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0005, 0.0002, -0.0004 ) au +|mu| = 0.0007 au, 0.0019 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.175233E+01 + main loop : 0.132355E+02 + epilogue : 0.268941E-01 + total : 0.150147E+02 + cputime/step: 0.925561E-01 ( 143 evalulations, 62 linesearches) + + +Time spent doing total step + FFTs : 0.113569E+00 0.794187E-03 + dot products : 0.232899E+01 0.162866E-01 + geodesic : 0.294155E+01 0.205703E-01 + ffm_dgemm : 0.455964E+00 0.318856E-02 + fmf_dgemm : 0.190300E+01 0.133077E-01 + m_diagonalize : 0.676310E-01 0.472944E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.273548E+00 0.191293E-02 + local pseudopotentials : 0.431061E-03 0.301441E-05 + non-local pseudopotentials : 0.269389E+01 0.188384E-01 + hartree potentials : 0.145340E-01 0.101636E-03 + ion-ion interaction : 0.205855E+01 0.143955E-01 + structure factors : 0.101713E+00 0.711278E-03 + phase factors : 0.488758E-04 0.341789E-06 + masking and packing : 0.380627E+00 0.266173E-02 + queue fft : 0.353189E+01 0.246985E-01 + queue fft (serial) : 0.187442E+01 0.131079E-01 + queue fft (message passing): 0.127203E+01 0.889532E-02 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:09:46 2011 <<< + Line search: + step= 0.18 grad=-5.0D+00 hess=-4.7D+00 energy= -178.268099 mode=negative + new step= 0.36 predicted energy= -179.624114 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:09:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 12x 20x 20 --> 12x 20x 24 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.396 -0.028 0.050 > + a2=< -0.013 9.255 0.013 > + a3=< -1.429 -0.065 9.483 > + reciprocal: b1=< 1.163 0.001 0.175 > + b2=< 0.004 0.679 0.005 > + b3=< -0.006 -0.001 0.662 > + lattice: a= 5.396 b= 9.255 c= 9.590 + alpha= 90.297 beta= 98.037 gamma= 90.382 + omega= 474.3 + + density cutoff= 21.000 fft= 12x 20x 24( 1094 waves 1094 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1094 waves 1094 per task) + ewald summation: cut radius= 1.72 and 8 + madelung= 1.56693131 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:09:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1792639858E+03 -0.61745E-04 0.78911E-02 + 20 -0.1792642994E+03 -0.19158E-04 0.10385E-03 + 30 -0.1792643698E+03 -0.16837E-05 0.19571E-04 + 40 -0.1792643758E+03 -0.16861E-06 0.55281E-06 + 50 -0.1792643763E+03 -0.90618E-08 0.67631E-07 + 60 -0.1792643763E+03 -0.41679E-08 0.88887E-08 + 70 -0.1792643764E+03 -0.19024E-07 0.24371E-07 + - 10 steepest descent iterations performed + 80 -0.1792643765E+03 -0.95474E-08 0.12379E-07 + 90 -0.1792643767E+03 -0.45152E-07 0.13723E-06 + - 10 steepest descent iterations performed + 100 -0.1792643770E+03 -0.28355E-07 0.74970E-07 + 110 -0.1792643773E+03 -0.40848E-07 0.77132E-07 + - 10 steepest descent iterations performed + 120 -0.1792643777E+03 -0.48703E-07 0.64940E-07 + - 10 steepest descent iterations performed + 130 -0.1792643780E+03 -0.49224E-07 0.24424E-07 + - 10 steepest descent iterations performed + 140 -0.1792643784E+03 -0.38307E-07 0.26637E-07 + 150 -0.1792645320E+03 -0.18537E-04 0.38960E-03 + - 10 steepest descent iterations performed + 160 -0.1792645930E+03 -0.74373E-06 0.69112E-05 + 170 -0.1792645969E+03 -0.10544E-06 0.10391E-05 + 180 -0.1792645972E+03 -0.87746E-08 0.45081E-07 + 190 -0.1792645973E+03 -0.22025E-08 0.49856E-08 + 200 -0.1792645973E+03 -0.68486E-09 0.20774E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:10:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1792645973E+03 ( -0.85364E+01/ion) + total orbital energy: 0.3963360873E+02 ( 0.82570E+00/electron) + hartree energy : 0.1053067176E+03 ( 0.21939E+01/electron) + exc-corr energy : -0.6204566204E+02 ( -0.12926E+01/electron) + ion-ion energy : -0.1317443690E+03 ( -0.62735E+01/ion) + + kinetic (planewave) : 0.2045210267E+03 ( 0.42609E+01/electron) + V_local (planewave) : -0.3022868519E+03 ( -0.62976E+01/electron) + V_nl (planewave) : 0.6984541332E+01 ( 0.14551E+00/electron) + V_Coul (planewave) : 0.2106134353E+03 ( 0.43878E+01/electron) + V_xc. (planewave) : -0.8019854264E+02 ( -0.16708E+01/electron) + Virial Coefficient : -0.8062125475E+00 + + orbital energies: + 0.9953562E+00 ( 27.085eV) + 0.9140081E+00 ( 24.872eV) + 0.9055130E+00 ( 24.640eV) + 0.8940156E+00 ( 24.328eV) + 0.8518850E+00 ( 23.181eV) + 0.8247147E+00 ( 22.442eV) + 0.8181639E+00 ( 22.264eV) + 0.7809129E+00 ( 21.250eV) + 0.7640965E+00 ( 20.792eV) + 0.7354680E+00 ( 20.013eV) + 0.7338351E+00 ( 19.969eV) + 0.7276480E+00 ( 19.800eV) + 0.7238383E+00 ( 19.697eV) + 0.6815269E+00 ( 18.545eV) + 0.6760630E+00 ( 18.397eV) + 0.6708453E+00 ( 18.255eV) + 0.6487138E+00 ( 17.653eV) + 0.6003788E+00 ( 16.337eV) + 0.5882090E+00 ( 16.006eV) + 0.5761735E+00 ( 15.679eV) + 0.5583336E+00 ( 15.193eV) + 0.5020797E+00 ( 13.662eV) + 0.4910629E+00 ( 13.363eV) + 0.4894186E+00 ( 13.318eV) + 0.4230234E+00 ( 11.511eV) + 0.3944333E+00 ( 10.733eV) + 0.3456820E+00 ( 9.407eV) + 0.3375083E+00 ( 9.184eV) + 0.3307667E+00 ( 9.001eV) + 0.2720725E+00 ( 7.404eV) + 0.2690349E+00 ( 7.321eV) + 0.2584448E+00 ( 7.033eV) + 0.2517463E+00 ( 6.850eV) + 0.2498504E+00 ( 6.799eV) + 0.2298327E+00 ( 6.254eV) + 0.1853898E+00 ( 5.045eV) + 0.1435264E+00 ( 3.906eV) + 0.9636806E-01 ( 2.622eV) + 0.7827267E-01 ( 2.130eV) + 0.6105543E-01 ( 1.661eV) + 0.2702919E-01 ( 0.736eV) + -0.9411073E-02 ( -0.256eV) + -0.2899332E-01 ( -0.789eV) + -0.6320062E-01 ( -1.720eV) + -0.1223344E+00 ( -3.329eV) + -0.2291615E+00 ( -6.236eV) + -0.3986087E+00 ( -10.847eV) + -0.4377831E+00 ( -11.913eV) + + Total PSPW energy : -0.1792645973E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, -0.0002, 0.0003 ) +spin down ( 0.0004, -0.0002, 0.0003 ) + total ( 0.0004, -0.0002, 0.0003 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0361, 0.0158, -0.0334 ) au +|mu| = 0.0516 au, 0.1312 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0361, 0.0158, -0.0334 ) au +|mu| = 0.0516 au, 0.1312 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.207386E+01 + main loop : 0.474002E+02 + epilogue : 0.290580E-01 + total : 0.495031E+02 + cputime/step: 0.929416E-01 ( 510 evalulations, 193 linesearches) + + +Time spent doing total step + FFTs : 0.450556E+00 0.883442E-03 + dot products : 0.838237E+01 0.164360E-01 + geodesic : 0.919767E+01 0.180346E-01 + ffm_dgemm : 0.190209E+01 0.372959E-02 + fmf_dgemm : 0.605704E+01 0.118765E-01 + m_diagonalize : 0.206723E+00 0.405339E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116794E+01 0.229007E-02 + local pseudopotentials : 0.421047E-03 0.825583E-06 + non-local pseudopotentials : 0.932693E+01 0.182881E-01 + hartree potentials : 0.487885E-01 0.956638E-04 + ion-ion interaction : 0.587927E+01 0.115280E-01 + structure factors : 0.317014E+00 0.621596E-03 + phase factors : 0.529289E-04 0.103782E-06 + masking and packing : 0.138982E+01 0.272514E-02 + queue fft : 0.149830E+02 0.293783E-01 + queue fft (serial) : 0.819180E+01 0.160623E-01 + queue fft (message passing): 0.534628E+01 0.104829E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:10:36 2011 <<< + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.90103824 4.62565327 2.77768330 + 2 Si 14.0000 3.05248775 4.53607646 6.76840689 + 3 Si 14.0000 0.89985253 7.71016544 2.78343476 + 4 Si 14.0000 3.05367345 1.45156430 6.76265543 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.25840268 7.63328998 9.51830225 + 7 Mg 12.0000 2.69512331 1.52843976 0.02778794 + 8 O 8.0000 0.89531506 7.70916067 1.13595018 + 9 O 8.0000 3.05821092 1.45256906 8.41014001 + 10 O 8.0000 3.59136318 6.14974357 1.11135205 + 11 O 8.0000 0.36216280 3.01198616 8.43473814 + 12 O 8.0000 0.89374915 4.62539252 1.13159864 + 13 O 8.0000 3.05977684 4.53633721 8.41449156 + 14 O 8.0000 -0.40238705 8.57203009 3.31402069 + 15 O 8.0000 4.35591303 0.58969964 6.23206950 + 16 O 8.0000 2.29564948 8.39299647 3.35120993 + 17 O 8.0000 1.65787651 0.76873326 6.19488026 + 18 O 8.0000 0.80390514 6.17045753 3.32471235 + 19 O 8.0000 3.14962084 2.99127220 6.22137784 + 20 H 1.0000 3.58083429 6.15805358 1.96974323 + 21 H 1.0000 0.37269170 3.00367615 7.57634696 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.396 -0.028 0.050 > + a2=< -0.013 9.255 0.013 > + a3=< -1.429 -0.065 9.483 > + a= 5.396 b= 9.255 c= 9.590 + alpha= 90.297 beta= 98.037 gamma= 90.382 + omega= 474.3 + + reciprocal lattice vectors in a.u. + + b1=< 1.163 0.001 0.175 > + b2=< 0.004 0.679 0.005 > + b3=< -0.006 -0.001 0.662 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:10:36 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.723 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.396 -0.028 0.050 > + a2=< -0.013 9.255 0.013 > + a3=< -1.429 -0.065 9.483 > + reciprocal: b1=< 1.163 0.001 0.175 > + b2=< 0.004 0.679 0.005 > + b3=< -0.006 -0.001 0.662 > + lattice: a= 5.396 b= 9.255 c= 9.590 + alpha= 90.297 beta= 98.037 gamma= 90.382 + omega= 474.3 + + density cutoff= 21.000 fft= 12x 20x 24( 1094 waves 1094 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1094 waves 1094 per task) + ewald summation: cut radius= 1.72 and 8 + madelung= 1.56693131 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:10:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1792645973E+03 -0.37207E-09 0.25308E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:10:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1792645973E+03 ( -0.85364E+01/ion) + total orbital energy: 0.3963359994E+02 ( 0.82570E+00/electron) + hartree energy : 0.1053067082E+03 ( 0.21939E+01/electron) + exc-corr energy : -0.6204565996E+02 ( -0.12926E+01/electron) + ion-ion energy : -0.1317443690E+03 ( -0.62735E+01/ion) + + kinetic (planewave) : 0.2045210106E+03 ( 0.42609E+01/electron) + V_local (planewave) : -0.3022868318E+03 ( -0.62976E+01/electron) + V_nl (planewave) : 0.6984544673E+01 ( 0.14551E+00/electron) + V_Coul (planewave) : 0.2106134163E+03 ( 0.43878E+01/electron) + V_xc. (planewave) : -0.8019853988E+02 ( -0.16708E+01/electron) + Virial Coefficient : -0.8062125753E+00 + + orbital energies: + 0.9953562E+00 ( 27.085eV) + 0.9140080E+00 ( 24.872eV) + 0.9055130E+00 ( 24.640eV) + 0.8940153E+00 ( 24.328eV) + 0.8518849E+00 ( 23.181eV) + 0.8247145E+00 ( 22.442eV) + 0.8181638E+00 ( 22.264eV) + 0.7809128E+00 ( 21.250eV) + 0.7640964E+00 ( 20.792eV) + 0.7354680E+00 ( 20.013eV) + 0.7338350E+00 ( 19.969eV) + 0.7276480E+00 ( 19.800eV) + 0.7238382E+00 ( 19.697eV) + 0.6815267E+00 ( 18.545eV) + 0.6760629E+00 ( 18.397eV) + 0.6708453E+00 ( 18.255eV) + 0.6487136E+00 ( 17.653eV) + 0.6003787E+00 ( 16.337eV) + 0.5882089E+00 ( 16.006eV) + 0.5761734E+00 ( 15.679eV) + 0.5583335E+00 ( 15.193eV) + 0.5020795E+00 ( 13.662eV) + 0.4910628E+00 ( 13.363eV) + 0.4894184E+00 ( 13.318eV) + 0.4230233E+00 ( 11.511eV) + 0.3944332E+00 ( 10.733eV) + 0.3456819E+00 ( 9.407eV) + 0.3375082E+00 ( 9.184eV) + 0.3307666E+00 ( 9.001eV) + 0.2720724E+00 ( 7.404eV) + 0.2690349E+00 ( 7.321eV) + 0.2584447E+00 ( 7.033eV) + 0.2517464E+00 ( 6.850eV) + 0.2498504E+00 ( 6.799eV) + 0.2298327E+00 ( 6.254eV) + 0.1853897E+00 ( 5.045eV) + 0.1435262E+00 ( 3.906eV) + 0.9636799E-01 ( 2.622eV) + 0.7827264E-01 ( 2.130eV) + 0.6105536E-01 ( 1.661eV) + 0.2702911E-01 ( 0.736eV) + -0.9411205E-02 ( -0.256eV) + -0.2899352E-01 ( -0.789eV) + -0.6320080E-01 ( -1.720eV) + -0.1223344E+00 ( -3.329eV) + -0.2291615E+00 ( -6.236eV) + -0.3986088E+00 ( -10.847eV) + -0.4377832E+00 ( -11.913eV) + + Total PSPW energy : -0.1792645973E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, -0.0002, 0.0003 ) +spin down ( 0.0004, -0.0002, 0.0003 ) + total ( 0.0004, -0.0002, 0.0003 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0361, 0.0158, -0.0334 ) au +|mu| = 0.0516 au, 0.1312 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0361, 0.0158, -0.0334 ) au +|mu| = 0.0516 au, 0.1312 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -5.14192 0.35382 0.05005 ) + ( 0.54699 -4.41895 -0.28533 ) + ( -1.34352 -0.33634 -5.22348 ) + =================================================== + |S| = 0.86993E+01 + pressure = -.493E+01 au + = -.145E+04 Mbar + = -.145E+06 GPa + = -.143E+10 atm + + + dE/da = -5.15700 + dE/db = -4.41991 + dE/dc = -5.17054 + dE/dalpha = 3.11630 + dE/dbeta = 6.99606 + dE/dgamma = -2.75227 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.215496E+00 + main loop : 0.403183E+01 + epilogue : 0.290201E-01 + total : 0.427635E+01 + cputime/step: 0.100796E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.242472E-01 0.606179E-02 + dot products : 0.205475E+00 0.513687E-01 + geodesic : 0.272458E-01 0.681144E-02 + ffm_dgemm : 0.815797E-02 0.203949E-02 + fmf_dgemm : 0.242684E-01 0.606710E-02 + m_diagonalize : 0.226617E-02 0.566542E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.913811E-02 0.228453E-02 + local pseudopotentials : 0.333095E-02 0.832736E-03 + non-local pseudopotentials : 0.342113E+00 0.855284E-01 + hartree potentials : 0.455856E-03 0.113964E-03 + ion-ion interaction : 0.122435E+01 0.306088E+00 + structure factors : 0.213647E-01 0.534117E-02 + phase factors : 0.648499E-04 0.162125E-04 + masking and packing : 0.352392E-01 0.880980E-02 + queue fft : 0.117593E+00 0.293982E-01 + queue fft (serial) : 0.640597E-01 0.160149E-01 + queue fft (message passing): 0.419476E-01 0.104869E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:10:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -179.26459726 -2.0D+00 5.22348 1.02522 0.02319 0.13172 144.5 + + + Restricting large step in mode 64 eval= 7.2D+00 step= 8.3D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 9.4D+00 step= 6.3D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.30 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:10:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.464 -0.036 0.062 > + a2=< -0.019 9.352 0.018 > + a3=< -1.430 -0.060 9.560 > + reciprocal: b1=< 1.148 0.002 0.172 > + b2=< 0.004 0.672 0.005 > + b3=< -0.008 -0.001 0.656 > + lattice: a= 5.464 b= 9.352 c= 9.667 + alpha= 90.228 beta= 97.850 gamma= 90.489 + omega= 489.3 + + density cutoff= 21.000 fft= 12x 20x 24( 1126 waves 1126 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1126 waves 1126 per task) + ewald summation: cut radius= 1.74 and 8 + madelung= 1.56926632 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:10:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1806398119E+03 -0.60438E-04 0.12715E-01 + 20 -0.1806400653E+03 -0.13695E-04 0.68781E-04 + 30 -0.1806401504E+03 -0.51446E-05 0.28250E-04 + 40 -0.1806401929E+03 -0.43076E-05 0.11566E-04 + 50 -0.1806402248E+03 -0.18001E-05 0.15057E-04 + 60 -0.1806402315E+03 -0.16547E-06 0.13214E-05 + 70 -0.1806402321E+03 -0.26199E-07 0.34277E-07 + 80 -0.1806402323E+03 -0.15398E-07 0.33606E-07 + 90 -0.1806402324E+03 -0.82296E-08 0.55633E-07 + 100 -0.1806402324E+03 -0.15711E-08 0.11718E-07 + 110 -0.1806402324E+03 -0.89020E-09 0.66745E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1806402324E+03 ( -0.86019E+01/ion) + total orbital energy: 0.3734357123E+02 ( 0.77799E+00/electron) + hartree energy : 0.1054803199E+03 ( 0.21975E+01/electron) + exc-corr energy : -0.6168632938E+02 ( -0.12851E+01/electron) + ion-ion energy : -0.1305562805E+03 ( -0.62170E+01/ion) + + kinetic (planewave) : 0.2024551188E+03 ( 0.42178E+01/electron) + V_local (planewave) : -0.3028771175E+03 ( -0.63099E+01/electron) + V_nl (planewave) : 0.6544056131E+01 ( 0.13633E+00/electron) + V_Coul (planewave) : 0.2109606399E+03 ( 0.43950E+01/electron) + V_xc. (planewave) : -0.7973912613E+02 ( -0.16612E+01/electron) + Virial Coefficient : -0.8155464211E+00 + + orbital energies: + 0.9606286E+00 ( 26.140eV) + 0.8872731E+00 ( 24.144eV) + 0.8753720E+00 ( 23.820eV) + 0.8637216E+00 ( 23.503eV) + 0.8206912E+00 ( 22.332eV) + 0.7953728E+00 ( 21.643eV) + 0.7898847E+00 ( 21.494eV) + 0.7476759E+00 ( 20.345eV) + 0.7321638E+00 ( 19.923eV) + 0.7090318E+00 ( 19.294eV) + 0.7022974E+00 ( 19.111eV) + 0.6989200E+00 ( 19.019eV) + 0.6934201E+00 ( 18.869eV) + 0.6514939E+00 ( 17.728eV) + 0.6458408E+00 ( 17.574eV) + 0.6433071E+00 ( 17.505eV) + 0.6237849E+00 ( 16.974eV) + 0.5740829E+00 ( 15.622eV) + 0.5637232E+00 ( 15.340eV) + 0.5538162E+00 ( 15.070eV) + 0.5349934E+00 ( 14.558eV) + 0.4738056E+00 ( 12.893eV) + 0.4684008E+00 ( 12.746eV) + 0.4630876E+00 ( 12.601eV) + 0.4023004E+00 ( 10.947eV) + 0.3753833E+00 ( 10.215eV) + 0.3263892E+00 ( 8.882eV) + 0.3186849E+00 ( 8.672eV) + 0.3101419E+00 ( 8.439eV) + 0.2549495E+00 ( 6.938eV) + 0.2486456E+00 ( 6.766eV) + 0.2401424E+00 ( 6.535eV) + 0.2365680E+00 ( 6.437eV) + 0.2313102E+00 ( 6.294eV) + 0.2068747E+00 ( 5.629eV) + 0.1725655E+00 ( 4.696eV) + 0.1183029E+00 ( 3.219eV) + 0.7468421E-01 ( 2.032eV) + 0.5683239E-01 ( 1.547eV) + 0.3883834E-01 ( 1.057eV) + 0.2153051E-02 ( 0.059eV) + -0.3648991E-01 ( -0.993eV) + -0.5649657E-01 ( -1.537eV) + -0.8010235E-01 ( -2.180eV) + -0.1421863E+00 ( -3.869eV) + -0.2432615E+00 ( -6.620eV) + -0.4098341E+00 ( -11.152eV) + -0.4473995E+00 ( -12.174eV) + + Total PSPW energy : -0.1806402324E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0002, 0.0005 ) +spin down ( 0.0005, -0.0002, 0.0005 ) + total ( 0.0005, -0.0002, 0.0005 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0456, 0.0225, -0.0461 ) au +|mu| = 0.0686 au, 0.1744 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0456, 0.0225, -0.0461 ) au +|mu| = 0.0686 au, 0.1744 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.205066E+01 + main loop : 0.237941E+02 + epilogue : 0.290980E-01 + total : 0.258739E+02 + cputime/step: 0.995571E-01 ( 239 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.214103E+00 0.895829E-03 + dot products : 0.418915E+01 0.175278E-01 + geodesic : 0.548922E+01 0.229675E-01 + ffm_dgemm : 0.788163E+00 0.329775E-02 + fmf_dgemm : 0.323007E+01 0.135149E-01 + m_diagonalize : 0.110381E+00 0.461844E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.546603E+00 0.228704E-02 + local pseudopotentials : 0.410080E-03 0.171582E-05 + non-local pseudopotentials : 0.439901E+01 0.184059E-01 + hartree potentials : 0.249171E-01 0.104256E-03 + ion-ion interaction : 0.323439E+01 0.135330E-01 + structure factors : 0.160406E+00 0.671155E-03 + phase factors : 0.541210E-04 0.226448E-06 + masking and packing : 0.648873E+00 0.271495E-02 + queue fft : 0.703689E+01 0.294431E-01 + queue fft (serial) : 0.386069E+01 0.161535E-01 + queue fft (message passing): 0.249759E+01 0.104502E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:06 2011 <<< + Line search: + step= 0.30 grad=-4.1D+00 hess=-2.0D+00 energy= -180.640232 mode=negative + new step= 0.59 predicted energy= -182.360217 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.531 -0.043 0.075 > + a2=< -0.024 9.449 0.024 > + a3=< -1.431 -0.055 9.637 > + reciprocal: b1=< 1.134 0.002 0.168 > + b2=< 0.005 0.665 0.005 > + b3=< -0.009 -0.002 0.651 > + lattice: a= 5.532 b= 9.449 c= 9.743 + alpha= 90.160 beta= 97.666 gamma= 90.593 + omega= 504.7 + + density cutoff= 21.000 fft= 12x 20x 24( 1153 waves 1153 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1153 waves 1153 per task) + ewald summation: cut radius= 1.76 and 8 + madelung= 1.57154218 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1819360990E+03 -0.78638E-04 0.11965E-01 + 20 -0.1819363942E+03 -0.14917E-04 0.81198E-04 + 30 -0.1819364660E+03 -0.24644E-05 0.21857E-04 + 40 -0.1819364787E+03 -0.94743E-06 0.20690E-05 + 50 -0.1819364856E+03 -0.44571E-06 0.22580E-05 + 60 -0.1819364881E+03 -0.85858E-07 0.67383E-06 + 70 -0.1819364883E+03 -0.84919E-08 0.13074E-07 + 80 -0.1819364884E+03 -0.81245E-09 0.95406E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1819364884E+03 ( -0.86636E+01/ion) + total orbital energy: 0.3512860556E+02 ( 0.73185E+00/electron) + hartree energy : 0.1056287981E+03 ( 0.22006E+01/electron) + exc-corr energy : -0.6133280095E+02 ( -0.12778E+01/electron) + ion-ion energy : -0.1293903101E+03 ( -0.61614E+01/ion) + + kinetic (planewave) : 0.2003996914E+03 ( 0.41750E+01/electron) + V_local (planewave) : -0.3034014298E+03 ( -0.63209E+01/electron) + V_nl (planewave) : 0.6159562932E+01 ( 0.12832E+00/electron) + V_Coul (planewave) : 0.2112575962E+03 ( 0.44012E+01/electron) + V_xc. (planewave) : -0.7928681521E+02 ( -0.16518E+01/electron) + Virial Coefficient : -0.8247072872E+00 + + orbital energies: + 0.9274509E+00 ( 25.237eV) + 0.8601785E+00 ( 23.407eV) + 0.8467502E+00 ( 23.041eV) + 0.8350109E+00 ( 22.722eV) + 0.7916002E+00 ( 21.541eV) + 0.7670685E+00 ( 20.873eV) + 0.7633248E+00 ( 20.771eV) + 0.7147122E+00 ( 19.448eV) + 0.7007027E+00 ( 19.067eV) + 0.6828854E+00 ( 18.582eV) + 0.6736216E+00 ( 18.330eV) + 0.6719595E+00 ( 18.285eV) + 0.6618509E+00 ( 18.010eV) + 0.6244061E+00 ( 16.991eV) + 0.6205926E+00 ( 16.887eV) + 0.6131977E+00 ( 16.686eV) + 0.5975309E+00 ( 16.260eV) + 0.5485827E+00 ( 14.928eV) + 0.5378874E+00 ( 14.637eV) + 0.5314737E+00 ( 14.462eV) + 0.5106186E+00 ( 13.895eV) + 0.4487635E+00 ( 12.212eV) + 0.4463963E+00 ( 12.147eV) + 0.4359665E+00 ( 11.863eV) + 0.3824160E+00 ( 10.406eV) + 0.3570637E+00 ( 9.716eV) + 0.3084344E+00 ( 8.393eV) + 0.3012633E+00 ( 8.198eV) + 0.2910349E+00 ( 7.920eV) + 0.2430115E+00 ( 6.613eV) + 0.2287700E+00 ( 6.225eV) + 0.2244195E+00 ( 6.107eV) + 0.2229347E+00 ( 6.066eV) + 0.2134394E+00 ( 5.808eV) + 0.1866675E+00 ( 5.080eV) + 0.1600409E+00 ( 4.355eV) + 0.9226535E-01 ( 2.511eV) + 0.5377969E-01 ( 1.463eV) + 0.3563820E-01 ( 0.970eV) + 0.1599759E-01 ( 0.435eV) + -0.2252965E-01 ( -0.613eV) + -0.6168083E-01 ( -1.678eV) + -0.8361797E-01 ( -2.275eV) + -0.9928510E-01 ( -2.702eV) + -0.1619024E+00 ( -4.406eV) + -0.2570065E+00 ( -6.994eV) + -0.4216251E+00 ( -11.473eV) + -0.4577585E+00 ( -12.456eV) + + Total PSPW energy : -0.1819364884E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0006 ) +spin down ( 0.0005, -0.0003, 0.0006 ) + total ( 0.0005, -0.0003, 0.0006 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0463, 0.0244, -0.0559 ) au +|mu| = 0.0765 au, 0.1945 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0463, 0.0244, -0.0559 ) au +|mu| = 0.0765 au, 0.1945 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.205090E+01 + main loop : 0.179316E+02 + epilogue : 0.292201E-01 + total : 0.200117E+02 + cputime/step: 0.101884E+00 ( 176 evalulations, 78 linesearches) + + +Time spent doing total step + FFTs : 0.158200E+00 0.898862E-03 + dot products : 0.322288E+01 0.183118E-01 + geodesic : 0.405183E+01 0.230217E-01 + ffm_dgemm : 0.609831E+00 0.346495E-02 + fmf_dgemm : 0.247269E+01 0.140494E-01 + m_diagonalize : 0.841448E-01 0.478096E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.402501E+00 0.228694E-02 + local pseudopotentials : 0.415087E-03 0.235845E-05 + non-local pseudopotentials : 0.353293E+01 0.200735E-01 + hartree potentials : 0.198276E-01 0.112657E-03 + ion-ion interaction : 0.235352E+01 0.133723E-01 + structure factors : 0.124574E+00 0.707809E-03 + phase factors : 0.550747E-04 0.312924E-06 + masking and packing : 0.483114E+00 0.274497E-02 + queue fft : 0.520027E+01 0.295470E-01 + queue fft (serial) : 0.285121E+01 0.162000E-01 + queue fft (message passing): 0.184611E+01 0.104893E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:26 2011 <<< + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.92830793 4.72233256 2.83413283 + 2 Si 14.0000 3.14805000 4.62813285 6.90170635 + 3 Si 14.0000 0.92357628 7.87153350 2.84365927 + 4 Si 14.0000 3.15278165 1.47893191 6.89217992 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.31561179 7.79714293 9.69383477 + 7 Mg 12.0000 2.76074614 1.55332248 0.04200441 + 8 O 8.0000 0.91294642 7.86928361 1.16831226 + 9 O 8.0000 3.16341151 1.48118179 8.56752692 + 10 O 8.0000 3.67799136 6.26995603 1.15336240 + 11 O 8.0000 0.39836657 3.08050938 8.58247679 + 12 O 8.0000 0.91486199 4.72085068 1.16019812 + 13 O 8.0000 3.16149594 4.62961473 8.57564106 + 14 O 8.0000 -0.41023172 8.75534294 3.37848031 + 15 O 8.0000 4.48658965 0.59512246 6.35735887 + 16 O 8.0000 2.35549257 8.56538612 3.42801900 + 17 O 8.0000 1.72086536 0.78507929 6.30782018 + 18 O 8.0000 0.82896438 6.30020044 3.39182111 + 19 O 8.0000 3.24739355 3.05026496 6.34401807 + 20 H 1.0000 3.67030603 6.27911245 2.02622303 + 21 H 1.0000 0.40605190 3.07135295 7.70961615 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.531 -0.043 0.075 > + a2=< -0.024 9.449 0.024 > + a3=< -1.431 -0.055 9.637 > + a= 5.532 b= 9.449 c= 9.743 + alpha= 90.160 beta= 97.666 gamma= 90.593 + omega= 504.7 + + reciprocal lattice vectors in a.u. + + b1=< 1.134 0.002 0.168 > + b2=< 0.005 0.665 0.005 > + b3=< -0.009 -0.002 0.651 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:26 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.531 -0.043 0.075 > + a2=< -0.024 9.449 0.024 > + a3=< -1.431 -0.055 9.637 > + reciprocal: b1=< 1.134 0.002 0.168 > + b2=< 0.005 0.665 0.005 > + b3=< -0.009 -0.002 0.651 > + lattice: a= 5.532 b= 9.449 c= 9.743 + alpha= 90.160 beta= 97.666 gamma= 90.593 + omega= 504.7 + + density cutoff= 21.000 fft= 12x 20x 24( 1153 waves 1153 per task) + wavefnc cutoff= 21.000 fft= 12x 20x 24( 1153 waves 1153 per task) + ewald summation: cut radius= 1.76 and 8 + madelung= 1.57154218 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1819364884E+03 -0.44450E-09 0.55339E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1819364884E+03 ( -0.86636E+01/ion) + total orbital energy: 0.3512860568E+02 ( 0.73185E+00/electron) + hartree energy : 0.1056287982E+03 ( 0.22006E+01/electron) + exc-corr energy : -0.6133280094E+02 ( -0.12778E+01/electron) + ion-ion energy : -0.1293903101E+03 ( -0.61614E+01/ion) + + kinetic (planewave) : 0.2003996916E+03 ( 0.41750E+01/electron) + V_local (planewave) : -0.3034014301E+03 ( -0.63209E+01/electron) + V_nl (planewave) : 0.6159562920E+01 ( 0.12832E+00/electron) + V_Coul (planewave) : 0.2112575965E+03 ( 0.44012E+01/electron) + V_xc. (planewave) : -0.7928681519E+02 ( -0.16518E+01/electron) + Virial Coefficient : -0.8247072867E+00 + + orbital energies: + 0.9274509E+00 ( 25.237eV) + 0.8601785E+00 ( 23.407eV) + 0.8467502E+00 ( 23.041eV) + 0.8350109E+00 ( 22.722eV) + 0.7916002E+00 ( 21.541eV) + 0.7670685E+00 ( 20.873eV) + 0.7633248E+00 ( 20.771eV) + 0.7147122E+00 ( 19.448eV) + 0.7007028E+00 ( 19.067eV) + 0.6828855E+00 ( 18.582eV) + 0.6736217E+00 ( 18.330eV) + 0.6719595E+00 ( 18.285eV) + 0.6618509E+00 ( 18.010eV) + 0.6244061E+00 ( 16.991eV) + 0.6205926E+00 ( 16.887eV) + 0.6131977E+00 ( 16.686eV) + 0.5975308E+00 ( 16.260eV) + 0.5485827E+00 ( 14.928eV) + 0.5378874E+00 ( 14.637eV) + 0.5314737E+00 ( 14.462eV) + 0.5106186E+00 ( 13.895eV) + 0.4487635E+00 ( 12.212eV) + 0.4463963E+00 ( 12.147eV) + 0.4359665E+00 ( 11.863eV) + 0.3824160E+00 ( 10.406eV) + 0.3570637E+00 ( 9.716eV) + 0.3084344E+00 ( 8.393eV) + 0.3012633E+00 ( 8.198eV) + 0.2910349E+00 ( 7.920eV) + 0.2430115E+00 ( 6.613eV) + 0.2287700E+00 ( 6.225eV) + 0.2244195E+00 ( 6.107eV) + 0.2229347E+00 ( 6.066eV) + 0.2134394E+00 ( 5.808eV) + 0.1866675E+00 ( 5.080eV) + 0.1600409E+00 ( 4.355eV) + 0.9226534E-01 ( 2.511eV) + 0.5377970E-01 ( 1.463eV) + 0.3563822E-01 ( 0.970eV) + 0.1599758E-01 ( 0.435eV) + -0.2252964E-01 ( -0.613eV) + -0.6168085E-01 ( -1.678eV) + -0.8361800E-01 ( -2.275eV) + -0.9928515E-01 ( -2.702eV) + -0.1619023E+00 ( -4.406eV) + -0.2570064E+00 ( -6.994eV) + -0.4216251E+00 ( -11.473eV) + -0.4577586E+00 ( -12.456eV) + + Total PSPW energy : -0.1819364884E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0006 ) +spin down ( 0.0005, -0.0003, 0.0006 ) + total ( 0.0005, -0.0003, 0.0006 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0463, 0.0244, -0.0559 ) au +|mu| = 0.0765 au, 0.1945 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0463, 0.0244, -0.0559 ) au +|mu| = 0.0765 au, 0.1945 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -4.60421 0.33688 0.03668 ) + ( 0.52749 -4.01944 -0.25634 ) + ( -1.24323 -0.30143 -4.81334 ) + =================================================== + |S| = 0.79132E+01 + pressure = -.448E+01 au + = -.132E+04 Mbar + = -.132E+06 GPa + = -.130E+10 atm + + + dE/da = -4.62460 + dE/db = -4.02104 + dE/dc = -4.76501 + dE/dalpha = 2.81818 + dE/dbeta = 6.53903 + dE/dgamma = -2.67310 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.216798E+00 + main loop : 0.407265E+01 + epilogue : 0.292029E-01 + total : 0.431865E+01 + cputime/step: 0.101816E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.242763E-01 0.606906E-02 + dot products : 0.222234E+00 0.555584E-01 + geodesic : 0.292513E-01 0.731283E-02 + ffm_dgemm : 0.900888E-02 0.225222E-02 + fmf_dgemm : 0.261860E-01 0.654650E-02 + m_diagonalize : 0.226879E-02 0.567198E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.915027E-02 0.228757E-02 + local pseudopotentials : 0.357533E-02 0.893831E-03 + non-local pseudopotentials : 0.369976E+00 0.924940E-01 + hartree potentials : 0.516176E-03 0.129044E-03 + ion-ion interaction : 0.122651E+01 0.306629E+00 + structure factors : 0.224237E-01 0.560594E-02 + phase factors : 0.557899E-04 0.139475E-04 + masking and packing : 0.352814E-01 0.882035E-02 + queue fft : 0.118802E+00 0.297005E-01 + queue fft (serial) : 0.647779E-01 0.161945E-01 + queue fft (message passing): 0.424221E-01 0.106055E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:30 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -181.93648836 -2.7D+00 4.81334 0.93257 0.03348 0.19412 194.8 + + + Restricting large step in mode 64 eval= 5.5D+00 step= 9.0D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 6.4D+00 step= 6.5D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 8.7D+00 step= 5.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 12x 20x 24 --> 12x 24x 24 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.722 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.590 -0.053 0.098 > + a2=< -0.030 9.493 0.029 > + a3=< -1.431 -0.051 9.700 > + reciprocal: b1=< 1.121 0.003 0.165 > + b2=< 0.006 0.662 0.004 > + b3=< -0.011 -0.002 0.646 > + lattice: a= 5.592 b= 9.493 c= 9.805 + alpha= 90.095 beta= 97.385 gamma= 90.719 + omega= 516.1 + + density cutoff= 21.000 fft= 12x 24x 24( 1182 waves 1182 per task) + wavefnc cutoff= 21.000 fft= 12x 24x 24( 1182 waves 1182 per task) + ewald summation: cut radius= 1.78 and 8 + madelung= 1.57511986 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1829011217E+03 -0.62891E-04 0.88431E-02 + 20 -0.1829014161E+03 -0.17671E-04 0.79142E-04 + 30 -0.1829015031E+03 -0.43333E-05 0.27190E-04 + 40 -0.1829015300E+03 -0.16372E-05 0.60054E-05 + 50 -0.1829015385E+03 -0.38166E-06 0.27816E-05 + 60 -0.1829015401E+03 -0.46886E-07 0.22715E-06 + 70 -0.1829015403E+03 -0.58925E-08 0.14726E-07 + 80 -0.1829015403E+03 -0.59207E-09 0.19239E-08 + 90 -0.1829015403E+03 -0.71127E-09 0.96795E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:11:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1829015403E+03 ( -0.87096E+01/ion) + total orbital energy: 0.3361223451E+02 ( 0.70025E+00/electron) + hartree energy : 0.1057291756E+03 ( 0.22027E+01/electron) + exc-corr energy : -0.6111297486E+02 ( -0.12732E+01/electron) + ion-ion energy : -0.1286791592E+03 ( -0.61276E+01/ion) + + kinetic (planewave) : 0.1991771148E+03 ( 0.41495E+01/electron) + V_local (planewave) : -0.3037566539E+03 ( -0.63283E+01/electron) + V_nl (planewave) : 0.5740957254E+01 ( 0.11960E+00/electron) + V_Coul (planewave) : 0.2114583511E+03 ( 0.44054E+01/electron) + V_xc. (planewave) : -0.7900753487E+02 ( -0.16460E+01/electron) + Virial Coefficient : -0.8312444955E+00 + + orbital energies: + 0.9028686E+00 ( 24.568eV) + 0.8411037E+00 ( 22.888eV) + 0.8270403E+00 ( 22.505eV) + 0.8151252E+00 ( 22.181eV) + 0.7722454E+00 ( 21.014eV) + 0.7473869E+00 ( 20.338eV) + 0.7448075E+00 ( 20.267eV) + 0.6918862E+00 ( 18.827eV) + 0.6790606E+00 ( 18.478eV) + 0.6639097E+00 ( 18.066eV) + 0.6546441E+00 ( 17.814eV) + 0.6529379E+00 ( 17.767eV) + 0.6390271E+00 ( 17.389eV) + 0.6051338E+00 ( 16.467eV) + 0.6011301E+00 ( 16.358eV) + 0.5903981E+00 ( 16.066eV) + 0.5802753E+00 ( 15.790eV) + 0.5303007E+00 ( 14.430eV) + 0.5192662E+00 ( 14.130eV) + 0.5142677E+00 ( 13.994eV) + 0.4941605E+00 ( 13.447eV) + 0.4351239E+00 ( 11.840eV) + 0.4274849E+00 ( 11.633eV) + 0.4181512E+00 ( 11.379eV) + 0.3696446E+00 ( 10.059eV) + 0.3447334E+00 ( 9.381eV) + 0.2965145E+00 ( 8.069eV) + 0.2899402E+00 ( 7.890eV) + 0.2775651E+00 ( 7.553eV) + 0.2347048E+00 ( 6.387eV) + 0.2192617E+00 ( 5.966eV) + 0.2172569E+00 ( 5.912eV) + 0.2112534E+00 ( 5.749eV) + 0.2003937E+00 ( 5.453eV) + 0.1736331E+00 ( 4.725eV) + 0.1505588E+00 ( 4.097eV) + 0.7392574E-01 ( 2.012eV) + 0.3946114E-01 ( 1.074eV) + 0.2047956E-01 ( 0.557eV) + -0.1175494E-02 ( -0.032eV) + -0.3987922E-01 ( -1.085eV) + -0.7574421E-01 ( -2.061eV) + -0.1014122E+00 ( -2.760eV) + -0.1135967E+00 ( -3.091eV) + -0.1736753E+00 ( -4.726eV) + -0.2644791E+00 ( -7.197eV) + -0.4277966E+00 ( -11.641eV) + -0.4631857E+00 ( -12.604eV) + + Total PSPW energy : -0.1829015403E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0006 ) +spin down ( 0.0005, -0.0003, 0.0006 ) + total ( 0.0005, -0.0003, 0.0006 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0518, 0.0284, -0.0584 ) au +|mu| = 0.0831 au, 0.2112 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0518, 0.0284, -0.0584 ) au +|mu| = 0.0831 au, 0.2112 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.244291E+01 + main loop : 0.209999E+02 + epilogue : 0.318639E-01 + total : 0.234747E+02 + cputime/step: 0.112299E+00 ( 187 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.187514E+00 0.100275E-02 + dot products : 0.358728E+01 0.191833E-01 + geodesic : 0.435859E+01 0.233080E-01 + ffm_dgemm : 0.660599E+00 0.353262E-02 + fmf_dgemm : 0.271975E+01 0.145441E-01 + m_diagonalize : 0.876820E-01 0.468888E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.513394E+00 0.274542E-02 + local pseudopotentials : 0.430107E-03 0.230004E-05 + non-local pseudopotentials : 0.413921E+01 0.221348E-01 + hartree potentials : 0.210860E-01 0.112759E-03 + ion-ion interaction : 0.264875E+01 0.141644E-01 + structure factors : 0.142031E+00 0.759525E-03 + phase factors : 0.729561E-04 0.390139E-06 + masking and packing : 0.595731E+00 0.318573E-02 + queue fft : 0.646325E+01 0.345628E-01 + queue fft (serial) : 0.362830E+01 0.194026E-01 + queue fft (message passing): 0.225788E+01 0.120742E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:11:54 2011 <<< + Line search: + step= 0.19 grad=-4.2D+00 hess=-5.0D+00 energy= -182.901540 mode=negative + new step= 0.37 predicted energy= -184.218524 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:11:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 12x 24x 24 --> 14x 24x 24 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.650 -0.062 0.121 > + a2=< -0.036 9.536 0.035 > + a3=< -1.432 -0.046 9.762 > + reciprocal: b1=< 1.109 0.004 0.163 > + b2=< 0.007 0.659 0.004 > + b3=< -0.014 -0.002 0.642 > + lattice: a= 5.651 b= 9.537 c= 9.867 + alpha= 90.030 beta= 97.110 gamma= 90.843 + omega= 527.6 + + density cutoff= 21.000 fft= 14x 24x 24( 1216 waves 1216 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1216 waves 1216 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.57861830 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:11:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1838785165E+03 -0.76602E-04 0.88886E-02 + 20 -0.1838789178E+03 -0.21819E-04 0.14714E-03 + 30 -0.1838790025E+03 -0.25829E-05 0.18679E-04 + 40 -0.1838790163E+03 -0.81603E-06 0.27781E-05 + 50 -0.1838790203E+03 -0.20039E-06 0.11518E-05 + 60 -0.1838790213E+03 -0.40451E-07 0.18936E-06 + 70 -0.1838790214E+03 -0.60965E-08 0.15592E-07 + 80 -0.1838790214E+03 -0.64264E-09 0.19571E-08 + 90 -0.1838790214E+03 -0.54339E-09 0.43900E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1838790214E+03 ( -0.87561E+01/ion) + total orbital energy: 0.3212059690E+02 ( 0.66918E+00/electron) + hartree energy : 0.1058584342E+03 ( 0.22054E+01/electron) + exc-corr energy : -0.6089411414E+02 ( -0.12686E+01/electron) + ion-ion energy : -0.1279765176E+03 ( -0.60941E+01/ion) + + kinetic (planewave) : 0.1980302945E+03 ( 0.41256E+01/electron) + V_local (planewave) : -0.3042037737E+03 ( -0.63376E+01/electron) + V_nl (planewave) : 0.5306655267E+01 ( 0.11056E+00/electron) + V_Coul (planewave) : 0.2117168683E+03 ( 0.44108E+01/electron) + V_xc. (planewave) : -0.7872944752E+02 ( -0.16402E+01/electron) + Virial Coefficient : -0.8377995802E+00 + + orbital energies: + 0.8795233E+00 ( 23.933eV) + 0.8229427E+00 ( 22.394eV) + 0.8068013E+00 ( 21.954eV) + 0.7945267E+00 ( 21.620eV) + 0.7500164E+00 ( 20.409eV) + 0.7283910E+00 ( 19.821eV) + 0.7244705E+00 ( 19.714eV) + 0.6731029E+00 ( 18.316eV) + 0.6598322E+00 ( 17.955eV) + 0.6463175E+00 ( 17.587eV) + 0.6377744E+00 ( 17.355eV) + 0.6340409E+00 ( 17.253eV) + 0.6170088E+00 ( 16.790eV) + 0.5872313E+00 ( 15.980eV) + 0.5818846E+00 ( 15.834eV) + 0.5670320E+00 ( 15.430eV) + 0.5623303E+00 ( 15.302eV) + 0.5125451E+00 ( 13.947eV) + 0.5026790E+00 ( 13.679eV) + 0.4983972E+00 ( 13.562eV) + 0.4787463E+00 ( 13.027eV) + 0.4208613E+00 ( 11.452eV) + 0.4087377E+00 ( 11.122eV) + 0.4001528E+00 ( 10.889eV) + 0.3565945E+00 ( 9.704eV) + 0.3323008E+00 ( 9.042eV) + 0.2856749E+00 ( 7.774eV) + 0.2780198E+00 ( 7.565eV) + 0.2647130E+00 ( 7.203eV) + 0.2252009E+00 ( 6.128eV) + 0.2114393E+00 ( 5.754eV) + 0.2113934E+00 ( 5.752eV) + 0.1986224E+00 ( 5.405eV) + 0.1862386E+00 ( 5.068eV) + 0.1606779E+00 ( 4.372eV) + 0.1402954E+00 ( 3.818eV) + 0.5723247E-01 ( 1.557eV) + 0.2453285E-01 ( 0.668eV) + 0.4661490E-02 ( 0.127eV) + -0.1880334E-01 ( -0.512eV) + -0.5557321E-01 ( -1.512eV) + -0.9036882E-01 ( -2.459eV) + -0.1191486E+00 ( -3.242eV) + -0.1284139E+00 ( -3.494eV) + -0.1856370E+00 ( -5.051eV) + -0.2715034E+00 ( -7.388eV) + -0.4344910E+00 ( -11.823eV) + -0.4687062E+00 ( -12.754eV) + + Total PSPW energy : -0.1838790214E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0007 ) +spin down ( 0.0005, -0.0003, 0.0007 ) + total ( 0.0005, -0.0003, 0.0007 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0512, 0.0267, -0.0673 ) au +|mu| = 0.0887 au, 0.2254 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0512, 0.0267, -0.0673 ) au +|mu| = 0.0887 au, 0.2254 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.275938E+01 + main loop : 0.270973E+02 + epilogue : 0.332150E-01 + total : 0.298899E+02 + cputime/step: 0.144134E+00 ( 188 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.297904E+00 0.158460E-02 + dot products : 0.389060E+01 0.206947E-01 + geodesic : 0.462347E+01 0.245929E-01 + ffm_dgemm : 0.684733E+00 0.364220E-02 + fmf_dgemm : 0.288350E+01 0.153378E-01 + m_diagonalize : 0.886559E-01 0.471574E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.589982E+00 0.313820E-02 + local pseudopotentials : 0.447989E-03 0.238292E-05 + non-local pseudopotentials : 0.458250E+01 0.243750E-01 + hartree potentials : 0.235357E-01 0.125190E-03 + ion-ion interaction : 0.264930E+01 0.140920E-01 + structure factors : 0.153183E+00 0.814801E-03 + phase factors : 0.650883E-04 0.346214E-06 + masking and packing : 0.676091E+00 0.359623E-02 + queue fft : 0.113545E+02 0.603964E-01 + queue fft (serial) : 0.826448E+01 0.439600E-01 + queue fft (message passing): 0.249157E+01 0.132530E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:24 2011 <<< + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.95103683 4.76417941 2.88742054 + 2 Si 14.0000 3.23080032 4.66371657 7.03107164 + 3 Si 14.0000 0.94239315 7.94243149 2.90058199 + 4 Si 14.0000 3.23944400 1.48546450 7.01791019 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.36367854 7.86949148 9.85137323 + 7 Mg 12.0000 2.81815861 1.55840450 0.06711895 + 8 O 8.0000 0.92646199 7.93935250 1.20130761 + 9 O 8.0000 3.25537516 1.48854349 8.71718457 + 10 O 8.0000 3.75268265 6.31600157 1.20715500 + 11 O 8.0000 0.42915450 3.11189442 8.71133718 + 12 O 8.0000 0.93223257 4.76188566 1.18955617 + 13 O 8.0000 3.24960458 4.66601032 8.72893601 + 14 O 8.0000 -0.41946323 8.83913060 3.43300395 + 15 O 8.0000 4.60130038 0.58876539 6.48548823 + 16 O 8.0000 2.40592844 8.63817272 3.50584666 + 17 O 8.0000 1.77590871 0.78972326 6.41264552 + 18 O 8.0000 0.84932981 6.35720676 3.45399722 + 19 O 8.0000 3.33250734 3.07068923 6.46449496 + 20 H 1.0000 3.74746612 6.32570791 2.09238177 + 21 H 1.0000 0.43437103 3.10218808 7.82611041 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.650 -0.062 0.121 > + a2=< -0.036 9.536 0.035 > + a3=< -1.432 -0.046 9.762 > + a= 5.651 b= 9.537 c= 9.867 + alpha= 90.030 beta= 97.110 gamma= 90.843 + omega= 527.6 + + reciprocal lattice vectors in a.u. + + b1=< 1.109 0.004 0.163 > + b2=< 0.007 0.659 0.004 > + b3=< -0.014 -0.002 0.642 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:24 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.650 -0.062 0.121 > + a2=< -0.036 9.536 0.035 > + a3=< -1.432 -0.046 9.762 > + reciprocal: b1=< 1.109 0.004 0.163 > + b2=< 0.007 0.659 0.004 > + b3=< -0.014 -0.002 0.642 > + lattice: a= 5.651 b= 9.537 c= 9.867 + alpha= 90.030 beta= 97.110 gamma= 90.843 + omega= 527.6 + + density cutoff= 21.000 fft= 14x 24x 24( 1216 waves 1216 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1216 waves 1216 per task) + ewald summation: cut radius= 1.80 and 8 + madelung= 1.57861830 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1838790214E+03 -0.69932E-10 0.30386E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1838790214E+03 ( -0.87561E+01/ion) + total orbital energy: 0.3212059744E+02 ( 0.66918E+00/electron) + hartree energy : 0.1058584347E+03 ( 0.22054E+01/electron) + exc-corr energy : -0.6089411417E+02 ( -0.12686E+01/electron) + ion-ion energy : -0.1279765176E+03 ( -0.60941E+01/ion) + + kinetic (planewave) : 0.1980302951E+03 ( 0.41256E+01/electron) + V_local (planewave) : -0.3042037740E+03 ( -0.63376E+01/electron) + V_nl (planewave) : 0.5306654384E+01 ( 0.11056E+00/electron) + V_Coul (planewave) : 0.2117168694E+03 ( 0.44108E+01/electron) + V_xc. (planewave) : -0.7872944757E+02 ( -0.16402E+01/electron) + Virial Coefficient : -0.8377995780E+00 + + orbital energies: + 0.8795232E+00 ( 23.933eV) + 0.8229427E+00 ( 22.394eV) + 0.8068013E+00 ( 21.954eV) + 0.7945267E+00 ( 21.620eV) + 0.7500164E+00 ( 20.409eV) + 0.7283910E+00 ( 19.821eV) + 0.7244705E+00 ( 19.714eV) + 0.6731029E+00 ( 18.316eV) + 0.6598322E+00 ( 17.955eV) + 0.6463175E+00 ( 17.587eV) + 0.6377744E+00 ( 17.355eV) + 0.6340409E+00 ( 17.253eV) + 0.6170088E+00 ( 16.790eV) + 0.5872313E+00 ( 15.980eV) + 0.5818846E+00 ( 15.834eV) + 0.5670320E+00 ( 15.430eV) + 0.5623303E+00 ( 15.302eV) + 0.5125451E+00 ( 13.947eV) + 0.5026790E+00 ( 13.679eV) + 0.4983972E+00 ( 13.562eV) + 0.4787463E+00 ( 13.027eV) + 0.4208613E+00 ( 11.452eV) + 0.4087377E+00 ( 11.122eV) + 0.4001528E+00 ( 10.889eV) + 0.3565945E+00 ( 9.704eV) + 0.3323008E+00 ( 9.042eV) + 0.2856749E+00 ( 7.774eV) + 0.2780198E+00 ( 7.565eV) + 0.2647130E+00 ( 7.203eV) + 0.2252009E+00 ( 6.128eV) + 0.2114393E+00 ( 5.754eV) + 0.2113934E+00 ( 5.752eV) + 0.1986224E+00 ( 5.405eV) + 0.1862386E+00 ( 5.068eV) + 0.1606779E+00 ( 4.372eV) + 0.1402954E+00 ( 3.818eV) + 0.5723247E-01 ( 1.557eV) + 0.2453286E-01 ( 0.668eV) + 0.4661504E-02 ( 0.127eV) + -0.1880334E-01 ( -0.512eV) + -0.5557321E-01 ( -1.512eV) + -0.9036882E-01 ( -2.459eV) + -0.1191486E+00 ( -3.242eV) + -0.1284139E+00 ( -3.494eV) + -0.1856370E+00 ( -5.051eV) + -0.2715034E+00 ( -7.388eV) + -0.4344910E+00 ( -11.823eV) + -0.4687062E+00 ( -12.754eV) + + Total PSPW energy : -0.1838790214E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0007 ) +spin down ( 0.0005, -0.0003, 0.0007 ) + total ( 0.0005, -0.0003, 0.0007 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0512, 0.0267, -0.0673 ) au +|mu| = 0.0887 au, 0.2254 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0512, 0.0267, -0.0673 ) au +|mu| = 0.0887 au, 0.2254 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -4.21041 0.33890 0.04939 ) + ( 0.53612 -3.78678 -0.22801 ) + ( -1.14890 -0.26982 -4.51386 ) + =================================================== + |S| = 0.73683E+01 + pressure = -.417E+01 au + = -.123E+04 Mbar + = -.123E+06 GPa + = -.121E+10 atm + + + dE/da = -4.23978 + dE/db = -3.78899 + dE/dc = -4.47212 + dE/dalpha = 2.52667 + dE/dbeta = 5.99035 + dE/dgamma = -2.72957 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222413E+00 + main loop : 0.513253E+01 + epilogue : 0.326059E-01 + total : 0.538755E+01 + cputime/step: 0.128313E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.450187E-01 0.112547E-01 + dot products : 0.261838E+00 0.654594E-01 + geodesic : 0.636067E-01 0.159017E-01 + ffm_dgemm : 0.999904E-02 0.249976E-02 + fmf_dgemm : 0.326414E-01 0.816035E-02 + m_diagonalize : 0.241804E-02 0.604510E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125539E-01 0.313848E-02 + local pseudopotentials : 0.357795E-02 0.894487E-03 + non-local pseudopotentials : 0.429524E+00 0.107381E+00 + hartree potentials : 0.609875E-03 0.152469E-03 + ion-ion interaction : 0.122656E+01 0.306639E+00 + structure factors : 0.246832E-01 0.617081E-02 + phase factors : 0.681877E-04 0.170469E-04 + masking and packing : 0.425279E-01 0.106320E-01 + queue fft : 0.253359E+00 0.633397E-01 + queue fft (serial) : 0.177243E+00 0.443106E-01 + queue fft (message passing): 0.622430E-01 0.155607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -183.87902144 -1.9D+00 4.51386 0.86836 0.02366 0.12525 253.5 + + + Restricting large step in mode 64 eval= 5.1D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 5.4D+00 step= 5.7D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 6.5D+00 step= 5.7D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.712 -0.072 0.144 > + a2=< -0.042 9.599 0.040 > + a3=< -1.433 -0.042 9.803 > + reciprocal: b1=< 1.096 0.004 0.160 > + b2=< 0.008 0.655 0.004 > + b3=< -0.016 -0.003 0.639 > + lattice: a= 5.714 b= 9.599 c= 9.907 + alpha= 89.972 beta= 96.871 gamma= 90.968 + omega= 539.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1240 waves 1240 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1240 waves 1240 per task) + ewald summation: cut radius= 1.82 and 8 + madelung= 1.58258782 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:12:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1847096049E+03 -0.66133E-04 0.71187E-02 + 20 -0.1847099513E+03 -0.17367E-04 0.12432E-03 + 30 -0.1847100199E+03 -0.28962E-05 0.15902E-04 + 40 -0.1847100359E+03 -0.84454E-06 0.40525E-05 + 50 -0.1847100396E+03 -0.14593E-06 0.99964E-06 + 60 -0.1847100403E+03 -0.27524E-07 0.11913E-06 + 70 -0.1847100404E+03 -0.43027E-08 0.13926E-07 + 80 -0.1847100404E+03 -0.94188E-09 0.87217E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:12:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1847100404E+03 ( -0.87957E+01/ion) + total orbital energy: 0.3065630661E+02 ( 0.63867E+00/electron) + hartree energy : 0.1058663245E+03 ( 0.22055E+01/electron) + exc-corr energy : -0.6065381278E+02 ( -0.12636E+01/electron) + ion-ion energy : -0.1272691719E+03 ( -0.60604E+01/ion) + + kinetic (planewave) : 0.1966741109E+03 ( 0.40974E+01/electron) + V_local (planewave) : -0.3043390422E+03 ( -0.63404E+01/electron) + V_nl (planewave) : 0.5011551141E+01 ( 0.10441E+00/electron) + V_Coul (planewave) : 0.2117326490E+03 ( 0.44111E+01/electron) + V_xc. (planewave) : -0.7842296221E+02 ( -0.16338E+01/electron) + Virial Coefficient : -0.8441263750E+00 + + orbital energies: + 0.8569024E+00 ( 23.318eV) + 0.8062134E+00 ( 21.938eV) + 0.7877042E+00 ( 21.435eV) + 0.7753879E+00 ( 21.100eV) + 0.7298174E+00 ( 19.859eV) + 0.7097132E+00 ( 19.312eV) + 0.7057706E+00 ( 19.205eV) + 0.6531677E+00 ( 17.774eV) + 0.6414728E+00 ( 17.456eV) + 0.6287792E+00 ( 17.110eV) + 0.6187553E+00 ( 16.837eV) + 0.6166397E+00 ( 16.780eV) + 0.5957199E+00 ( 16.210eV) + 0.5690016E+00 ( 15.483eV) + 0.5651446E+00 ( 15.378eV) + 0.5462769E+00 ( 14.865eV) + 0.5433363E+00 ( 14.785eV) + 0.4961394E+00 ( 13.501eV) + 0.4853793E+00 ( 13.208eV) + 0.4837769E+00 ( 13.164eV) + 0.4638358E+00 ( 12.622eV) + 0.4083646E+00 ( 11.112eV) + 0.3905989E+00 ( 10.629eV) + 0.3831870E+00 ( 10.427eV) + 0.3432041E+00 ( 9.339eV) + 0.3196871E+00 ( 8.699eV) + 0.2751588E+00 ( 7.488eV) + 0.2677031E+00 ( 7.285eV) + 0.2538517E+00 ( 6.908eV) + 0.2168488E+00 ( 5.901eV) + 0.2048604E+00 ( 5.575eV) + 0.2036091E+00 ( 5.541eV) + 0.1863048E+00 ( 5.070eV) + 0.1720567E+00 ( 4.682eV) + 0.1481420E+00 ( 4.031eV) + 0.1303083E+00 ( 3.546eV) + 0.4030064E-01 ( 1.097eV) + 0.9067369E-02 ( 0.247eV) + -0.1219875E-01 ( -0.332eV) + -0.3645067E-01 ( -0.992eV) + -0.7144358E-01 ( -1.944eV) + -0.1046879E+00 ( -2.849eV) + -0.1368892E+00 ( -3.725eV) + -0.1457072E+00 ( -3.965eV) + -0.1996147E+00 ( -5.432eV) + -0.2802622E+00 ( -7.626eV) + -0.4418223E+00 ( -12.023eV) + -0.4749580E+00 ( -12.924eV) + + Total PSPW energy : -0.1847100404E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0008 ) +spin down ( 0.0005, -0.0003, 0.0008 ) + total ( 0.0005, -0.0003, 0.0008 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0510, 0.0269, -0.0740 ) au +|mu| = 0.0938 au, 0.2384 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0510, 0.0269, -0.0740 ) au +|mu| = 0.0938 au, 0.2384 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273650E+01 + main loop : 0.258764E+02 + epilogue : 0.335691E-01 + total : 0.286465E+02 + cputime/step: 0.148715E+00 ( 174 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.277576E+00 0.159526E-02 + dot products : 0.381509E+01 0.219258E-01 + geodesic : 0.444233E+01 0.255306E-01 + ffm_dgemm : 0.671493E+00 0.385915E-02 + fmf_dgemm : 0.287555E+01 0.165261E-01 + m_diagonalize : 0.847824E-01 0.487255E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.545877E+00 0.313722E-02 + local pseudopotentials : 0.459909E-03 0.264316E-05 + non-local pseudopotentials : 0.461161E+01 0.265035E-01 + hartree potentials : 0.230699E-01 0.132585E-03 + ion-ion interaction : 0.236065E+01 0.135669E-01 + structure factors : 0.143311E+00 0.823625E-03 + phase factors : 0.672340E-04 0.386403E-06 + masking and packing : 0.650615E+00 0.373917E-02 + queue fft : 0.106851E+02 0.614084E-01 + queue fft (serial) : 0.768529E+01 0.441683E-01 + queue fft (message passing): 0.243184E+01 0.139761E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:12:58 2011 <<< + Line search: + step= 0.19 grad=-3.8D+00 hess=-3.1D+00 energy= -184.710040 mode=negative + new step= 0.38 predicted energy= -185.764249 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:12:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.774 -0.082 0.166 > + a2=< -0.048 9.662 0.045 > + a3=< -1.434 -0.038 9.844 > + reciprocal: b1=< 1.084 0.005 0.158 > + b2=< 0.009 0.650 0.004 > + b3=< -0.018 -0.003 0.636 > + lattice: a= 5.777 b= 9.662 c= 9.948 + alpha= 89.915 beta= 96.637 gamma= 91.090 + omega= 551.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1260 waves 1260 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1260 waves 1260 per task) + ewald summation: cut radius= 1.84 and 8 + madelung= 1.58646092 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:13:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1855050618E+03 -0.58019E-04 0.66561E-02 + 20 -0.1855053283E+03 -0.12285E-04 0.86730E-04 + 30 -0.1855053784E+03 -0.17153E-05 0.12753E-04 + 40 -0.1855053857E+03 -0.36864E-06 0.13210E-05 + 50 -0.1855053873E+03 -0.57057E-07 0.44926E-06 + 60 -0.1855053876E+03 -0.15977E-07 0.50173E-07 + 70 -0.1855053876E+03 -0.34309E-08 0.11321E-07 + 80 -0.1855053876E+03 -0.84782E-09 0.96688E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:13:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1855053876E+03 ( -0.88336E+01/ion) + total orbital energy: 0.2920826790E+02 ( 0.60851E+00/electron) + hartree energy : 0.1058474228E+03 ( 0.22052E+01/electron) + exc-corr energy : -0.6041511986E+02 ( -0.12586E+01/electron) + ion-ion energy : -0.1265691889E+03 ( -0.60271E+01/ion) + + kinetic (planewave) : 0.1953090557E+03 ( 0.40689E+01/electron) + V_local (planewave) : -0.3044316938E+03 ( -0.63423E+01/electron) + V_nl (planewave) : 0.4754136391E+01 ( 0.99045E-01/electron) + V_Coul (planewave) : 0.2116948455E+03 ( 0.44103E+01/electron) + V_xc. (planewave) : -0.7811807595E+02 ( -0.16275E+01/electron) + Virial Coefficient : -0.8504510311E+00 + + orbital energies: + 0.8350512E+00 ( 22.723eV) + 0.7892095E+00 ( 21.476eV) + 0.7698789E+00 ( 20.950eV) + 0.7568604E+00 ( 20.595eV) + 0.7105779E+00 ( 19.336eV) + 0.6915062E+00 ( 18.817eV) + 0.6875894E+00 ( 18.710eV) + 0.6352380E+00 ( 17.286eV) + 0.6230774E+00 ( 16.955eV) + 0.6123605E+00 ( 16.663eV) + 0.5993956E+00 ( 16.311eV) + 0.5987111E+00 ( 16.292eV) + 0.5742717E+00 ( 15.627eV) + 0.5512181E+00 ( 15.000eV) + 0.5478053E+00 ( 14.907eV) + 0.5279567E+00 ( 14.367eV) + 0.5232324E+00 ( 14.238eV) + 0.4797955E+00 ( 13.056eV) + 0.4700628E+00 ( 12.791eV) + 0.4673721E+00 ( 12.718eV) + 0.4485420E+00 ( 12.206eV) + 0.3958502E+00 ( 10.772eV) + 0.3724835E+00 ( 10.136eV) + 0.3663798E+00 ( 9.970eV) + 0.3299888E+00 ( 8.980eV) + 0.3071166E+00 ( 8.357eV) + 0.2645541E+00 ( 7.199eV) + 0.2578972E+00 ( 7.018eV) + 0.2426635E+00 ( 6.603eV) + 0.2084213E+00 ( 5.671eV) + 0.1991679E+00 ( 5.420eV) + 0.1961725E+00 ( 5.338eV) + 0.1747550E+00 ( 4.755eV) + 0.1585368E+00 ( 4.314eV) + 0.1366968E+00 ( 3.720eV) + 0.1199525E+00 ( 3.264eV) + 0.2275509E-01 ( 0.619eV) + -0.6506881E-02 ( -0.177eV) + -0.2865856E-01 ( -0.780eV) + -0.5436213E-01 ( -1.479eV) + -0.8640259E-01 ( -2.351eV) + -0.1193776E+00 ( -3.248eV) + -0.1544057E+00 ( -4.202eV) + -0.1638329E+00 ( -4.458eV) + -0.2142043E+00 ( -5.829eV) + -0.2892581E+00 ( -7.871eV) + -0.4498667E+00 ( -12.242eV) + -0.4820946E+00 ( -13.119eV) + + Total PSPW energy : -0.1855053876E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0008 ) +spin down ( 0.0005, -0.0003, 0.0008 ) + total ( 0.0005, -0.0003, 0.0008 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0491, 0.0253, -0.0801 ) au +|mu| = 0.0973 au, 0.2473 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0491, 0.0253, -0.0801 ) au +|mu| = 0.0973 au, 0.2473 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273819E+01 + main loop : 0.253522E+02 + epilogue : 0.347562E-01 + total : 0.281251E+02 + cputime/step: 0.144870E+00 ( 175 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.276777E+00 0.158158E-02 + dot products : 0.366720E+01 0.209554E-01 + geodesic : 0.434858E+01 0.248490E-01 + ffm_dgemm : 0.665435E+00 0.380249E-02 + fmf_dgemm : 0.280586E+01 0.160335E-01 + m_diagonalize : 0.832503E-01 0.475716E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.549373E+00 0.313928E-02 + local pseudopotentials : 0.458002E-03 0.261715E-05 + non-local pseudopotentials : 0.433510E+01 0.247720E-01 + hartree potentials : 0.228078E-01 0.130330E-03 + ion-ion interaction : 0.235654E+01 0.134659E-01 + structure factors : 0.141427E+00 0.808156E-03 + phase factors : 0.529289E-04 0.302451E-06 + masking and packing : 0.633139E+00 0.361794E-02 + queue fft : 0.106466E+02 0.608379E-01 + queue fft (serial) : 0.773180E+01 0.441817E-01 + queue fft (message passing): 0.233342E+01 0.133338E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:13:26 2011 <<< + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.97484949 4.82496003 2.92709216 + 2 Si 14.0000 3.31728246 4.71735578 7.12755613 + 3 Si 14.0000 0.96219039 8.04508214 2.94358645 + 4 Si 14.0000 3.32994156 1.49723366 7.11106184 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.41388354 7.97275831 9.96363918 + 7 Mg 12.0000 2.87824841 1.56955749 0.09100910 + 8 O 8.0000 0.94075944 8.04128720 1.22802674 + 9 O 8.0000 3.35137251 1.50102860 8.82662154 + 10 O 8.0000 3.83093089 6.38715441 1.25396585 + 11 O 8.0000 0.46120106 3.15516139 8.80068243 + 12 O 8.0000 0.95048577 4.82197084 1.21293462 + 13 O 8.0000 3.34164618 4.72034497 8.84171367 + 14 O 8.0000 -0.42899736 8.95835010 3.47153486 + 15 O 8.0000 4.72112931 0.58396571 6.58311343 + 16 O 8.0000 2.45880003 8.74536493 3.56656530 + 17 O 8.0000 1.83333192 0.79695087 6.48808299 + 18 O 8.0000 0.87069365 6.43953828 3.49991671 + 19 O 8.0000 3.42143830 3.10277753 6.55473158 + 20 H 1.0000 3.82827329 6.39738540 2.14758089 + 21 H 1.0000 0.46385866 3.14493040 7.90706739 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.774 -0.082 0.166 > + a2=< -0.048 9.662 0.045 > + a3=< -1.434 -0.038 9.844 > + a= 5.777 b= 9.662 c= 9.948 + alpha= 89.915 beta= 96.637 gamma= 91.090 + omega= 551.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.084 0.005 0.158 > + b2=< 0.009 0.650 0.004 > + b3=< -0.018 -0.003 0.636 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:13:26 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.721 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.774 -0.082 0.166 > + a2=< -0.048 9.662 0.045 > + a3=< -1.434 -0.038 9.844 > + reciprocal: b1=< 1.084 0.005 0.158 > + b2=< 0.009 0.650 0.004 > + b3=< -0.018 -0.003 0.636 > + lattice: a= 5.777 b= 9.662 c= 9.948 + alpha= 89.915 beta= 96.637 gamma= 91.090 + omega= 551.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1260 waves 1260 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1260 waves 1260 per task) + ewald summation: cut radius= 1.84 and 8 + madelung= 1.58646092 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:13:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1855053876E+03 -0.46191E-09 0.58234E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:13:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1855053876E+03 ( -0.88336E+01/ion) + total orbital energy: 0.2920826876E+02 ( 0.60851E+00/electron) + hartree energy : 0.1058474237E+03 ( 0.22052E+01/electron) + exc-corr energy : -0.6041511999E+02 ( -0.12586E+01/electron) + ion-ion energy : -0.1265691889E+03 ( -0.60271E+01/ion) + + kinetic (planewave) : 0.1953090565E+03 ( 0.40689E+01/electron) + V_local (planewave) : -0.3044316953E+03 ( -0.63423E+01/electron) + V_nl (planewave) : 0.4754136436E+01 ( 0.99045E-01/electron) + V_Coul (planewave) : 0.2116948474E+03 ( 0.44103E+01/electron) + V_xc. (planewave) : -0.7811807614E+02 ( -0.16275E+01/electron) + Virial Coefficient : -0.8504510273E+00 + + orbital energies: + 0.8350512E+00 ( 22.723eV) + 0.7892095E+00 ( 21.476eV) + 0.7698789E+00 ( 20.950eV) + 0.7568604E+00 ( 20.595eV) + 0.7105779E+00 ( 19.336eV) + 0.6915062E+00 ( 18.817eV) + 0.6875894E+00 ( 18.710eV) + 0.6352380E+00 ( 17.286eV) + 0.6230773E+00 ( 16.955eV) + 0.6123605E+00 ( 16.663eV) + 0.5993956E+00 ( 16.311eV) + 0.5987111E+00 ( 16.292eV) + 0.5742717E+00 ( 15.627eV) + 0.5512181E+00 ( 15.000eV) + 0.5478053E+00 ( 14.907eV) + 0.5279567E+00 ( 14.367eV) + 0.5232323E+00 ( 14.238eV) + 0.4797955E+00 ( 13.056eV) + 0.4700628E+00 ( 12.791eV) + 0.4673721E+00 ( 12.718eV) + 0.4485420E+00 ( 12.206eV) + 0.3958503E+00 ( 10.772eV) + 0.3724835E+00 ( 10.136eV) + 0.3663798E+00 ( 9.970eV) + 0.3299888E+00 ( 8.980eV) + 0.3071166E+00 ( 8.357eV) + 0.2645541E+00 ( 7.199eV) + 0.2578972E+00 ( 7.018eV) + 0.2426635E+00 ( 6.603eV) + 0.2084213E+00 ( 5.671eV) + 0.1991679E+00 ( 5.420eV) + 0.1961725E+00 ( 5.338eV) + 0.1747550E+00 ( 4.755eV) + 0.1585368E+00 ( 4.314eV) + 0.1366968E+00 ( 3.720eV) + 0.1199525E+00 ( 3.264eV) + 0.2275512E-01 ( 0.619eV) + -0.6506886E-02 ( -0.177eV) + -0.2865857E-01 ( -0.780eV) + -0.5436213E-01 ( -1.479eV) + -0.8640260E-01 ( -2.351eV) + -0.1193776E+00 ( -3.248eV) + -0.1544057E+00 ( -4.202eV) + -0.1638328E+00 ( -4.458eV) + -0.2142043E+00 ( -5.829eV) + -0.2892581E+00 ( -7.871eV) + -0.4498667E+00 ( -12.242eV) + -0.4820945E+00 ( -13.119eV) + + Total PSPW energy : -0.1855053876E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0003, 0.0008 ) +spin down ( 0.0005, -0.0003, 0.0008 ) + total ( 0.0005, -0.0003, 0.0008 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0491, 0.0253, -0.0801 ) au +|mu| = 0.0973 au, 0.2473 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0491, 0.0253, -0.0801 ) au +|mu| = 0.0973 au, 0.2473 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -3.80685 0.32062 0.05286 ) + ( 0.50732 -3.52508 -0.21479 ) + ( -1.08309 -0.25244 -4.28566 ) + =================================================== + |S| = 0.68506E+01 + pressure = -.387E+01 au + = -.114E+04 Mbar + = -.114E+06 GPa + = -.112E+10 atm + + + dE/da = -3.84320 + dE/db = -3.52777 + dE/dc = -4.24768 + dE/dalpha = 2.38066 + dE/dbeta = 5.63510 + dE/dgamma = -2.58567 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222485E+00 + main loop : 0.511252E+01 + epilogue : 0.347281E-01 + total : 0.536973E+01 + cputime/step: 0.127813E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.444996E-01 0.111249E-01 + dot products : 0.256266E+00 0.640665E-01 + geodesic : 0.369511E-01 0.923777E-02 + ffm_dgemm : 0.103750E-01 0.259376E-02 + fmf_dgemm : 0.335262E-01 0.838155E-02 + m_diagonalize : 0.234818E-02 0.587046E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125551E-01 0.313878E-02 + local pseudopotentials : 0.370288E-02 0.925720E-03 + non-local pseudopotentials : 0.435072E+00 0.108768E+00 + hartree potentials : 0.657082E-03 0.164270E-03 + ion-ion interaction : 0.122840E+01 0.307099E+00 + structure factors : 0.257068E-01 0.642669E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.421634E-01 0.105408E-01 + queue fft : 0.255145E+00 0.637863E-01 + queue fft (serial) : 0.177514E+00 0.443785E-01 + queue fft (message passing): 0.628660E-01 0.157165E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:13:31 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -185.50538764 -1.6D+00 4.28566 0.80735 0.02375 0.12566 315.7 + + + Restricting large step in mode 64 eval= 4.2D+00 step= 9.6D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 4.9D+00 step= 8.8D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 5.4D+00 step= 6.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:13:31 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.838 -0.092 0.189 > + a2=< -0.054 9.712 0.050 > + a3=< -1.435 -0.034 9.900 > + reciprocal: b1=< 1.071 0.005 0.155 > + b2=< 0.010 0.647 0.004 > + b3=< -0.021 -0.003 0.632 > + lattice: a= 5.841 b= 9.712 c= 10.003 + alpha= 89.859 beta= 96.388 gamma= 91.210 + omega= 563.9 + + density cutoff= 21.000 fft= 14x 24x 24( 1288 waves 1288 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1288 waves 1288 per task) + ewald summation: cut radius= 1.86 and 8 + madelung= 1.59025399 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:13:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1863409078E+03 -0.51823E-04 0.72464E-02 + 20 -0.1863411552E+03 -0.11998E-04 0.72829E-04 + 30 -0.1863412073E+03 -0.19151E-05 0.13022E-04 + 40 -0.1863412149E+03 -0.31770E-06 0.14383E-05 + 50 -0.1863412162E+03 -0.47548E-07 0.32846E-06 + 60 -0.1863412165E+03 -0.15631E-07 0.46779E-07 + 70 -0.1863412165E+03 -0.32732E-08 0.13607E-07 + 80 -0.1863412165E+03 -0.78865E-09 0.83986E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:14:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1863412165E+03 ( -0.88734E+01/ion) + total orbital energy: 0.2774814188E+02 ( 0.57809E+00/electron) + hartree energy : 0.1058572736E+03 ( 0.22054E+01/electron) + exc-corr energy : -0.6017912293E+02 ( -0.12537E+01/electron) + ion-ion energy : -0.1258695506E+03 ( -0.59938E+01/ion) + + kinetic (planewave) : 0.1940078213E+03 ( 0.40418E+01/electron) + V_local (planewave) : -0.3046052665E+03 ( -0.63459E+01/electron) + V_nl (planewave) : 0.4447628635E+01 ( 0.92659E-01/electron) + V_Coul (planewave) : 0.2117145472E+03 ( 0.44107E+01/electron) + V_xc. (planewave) : -0.7781658867E+02 ( -0.16212E+01/electron) + Virial Coefficient : -0.8569741070E+00 + + orbital energies: + 0.8142660E+00 ( 22.157eV) + 0.7717068E+00 ( 20.999eV) + 0.7505796E+00 ( 20.424eV) + 0.7381401E+00 ( 20.086eV) + 0.6898876E+00 ( 18.773eV) + 0.6738465E+00 ( 18.336eV) + 0.6687531E+00 ( 18.198eV) + 0.6172412E+00 ( 16.796eV) + 0.6049962E+00 ( 16.463eV) + 0.5959594E+00 ( 16.217eV) + 0.5816225E+00 ( 15.827eV) + 0.5804758E+00 ( 15.796eV) + 0.5532426E+00 ( 15.055eV) + 0.5340485E+00 ( 14.532eV) + 0.5300961E+00 ( 14.425eV) + 0.5088806E+00 ( 13.847eV) + 0.5015152E+00 ( 13.647eV) + 0.4635902E+00 ( 12.615eV) + 0.4535354E+00 ( 12.341eV) + 0.4503056E+00 ( 12.254eV) + 0.4340534E+00 ( 11.811eV) + 0.3830235E+00 ( 10.423eV) + 0.3552882E+00 ( 9.668eV) + 0.3496873E+00 ( 9.516eV) + 0.3168660E+00 ( 8.622eV) + 0.2937036E+00 ( 7.992eV) + 0.2538759E+00 ( 6.908eV) + 0.2473303E+00 ( 6.730eV) + 0.2311972E+00 ( 6.291eV) + 0.1999623E+00 ( 5.441eV) + 0.1931617E+00 ( 5.256eV) + 0.1897566E+00 ( 5.164eV) + 0.1626015E+00 ( 4.425eV) + 0.1453172E+00 ( 3.954eV) + 0.1253442E+00 ( 3.411eV) + 0.1096316E+00 ( 2.983eV) + 0.4744612E-02 ( 0.129eV) + -0.2290253E-01 ( -0.623eV) + -0.4571611E-01 ( -1.244eV) + -0.7284122E-01 ( -1.982eV) + -0.1006878E+00 ( -2.740eV) + -0.1345162E+00 ( -3.660eV) + -0.1710390E+00 ( -4.654eV) + -0.1818921E+00 ( -4.950eV) + -0.2292486E+00 ( -6.238eV) + -0.2982738E+00 ( -8.117eV) + -0.4578723E+00 ( -12.459eV) + -0.4891735E+00 ( -13.311eV) + + Total PSPW energy : -0.1863412165E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0005, -0.0002, 0.0010 ) +spin down ( 0.0005, -0.0002, 0.0010 ) + total ( 0.0005, -0.0002, 0.0010 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0465, 0.0239, -0.0926 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0465, 0.0239, -0.0926 ) au +|mu| = 0.1064 au, 0.2703 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273783E+01 + main loop : 0.264342E+02 + epilogue : 0.332270E-01 + total : 0.292053E+02 + cputime/step: 0.151921E+00 ( 174 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.281101E+00 0.161552E-02 + dot products : 0.393098E+01 0.225918E-01 + geodesic : 0.450196E+01 0.258733E-01 + ffm_dgemm : 0.694364E+00 0.399060E-02 + fmf_dgemm : 0.297940E+01 0.171230E-01 + m_diagonalize : 0.842199E-01 0.484023E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.546198E+00 0.313907E-02 + local pseudopotentials : 0.471115E-03 0.270756E-05 + non-local pseudopotentials : 0.480313E+01 0.276042E-01 + hartree potentials : 0.239699E-01 0.137758E-03 + ion-ion interaction : 0.235692E+01 0.135455E-01 + structure factors : 0.149395E+00 0.858589E-03 + phase factors : 0.779629E-04 0.448063E-06 + masking and packing : 0.658124E+00 0.378232E-02 + queue fft : 0.109460E+02 0.629081E-01 + queue fft (serial) : 0.785397E+01 0.451378E-01 + queue fft (message passing): 0.252656E+01 0.145204E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:14:00 2011 <<< + Line search: + step= 0.19 grad=-3.6D+00 hess=-4.0D+00 energy= -186.341217 mode=negative + new step= 0.38 predicted energy= -187.465434 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:14:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.901 -0.101 0.212 > + a2=< -0.060 9.762 0.054 > + a3=< -1.436 -0.030 9.956 > + reciprocal: b1=< 1.059 0.006 0.153 > + b2=< 0.011 0.644 0.004 > + b3=< -0.023 -0.004 0.628 > + lattice: a= 5.906 b= 9.763 c= 10.059 + alpha= 89.804 beta= 96.144 gamma= 91.327 + omega= 576.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1315 waves 1315 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1315 waves 1315 per task) + ewald summation: cut radius= 1.88 and 8 + madelung= 1.59395562 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:14:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1871323121E+03 -0.10694E-03 0.69365E-02 + 20 -0.1871328992E+03 -0.23046E-04 0.24502E-03 + 30 -0.1871329886E+03 -0.34366E-05 0.17715E-04 + 40 -0.1871330040E+03 -0.65684E-06 0.35047E-05 + 50 -0.1871330063E+03 -0.84777E-07 0.48671E-06 + 60 -0.1871330068E+03 -0.28112E-07 0.92919E-07 + 70 -0.1871330069E+03 -0.71718E-08 0.26110E-07 + 80 -0.1871330070E+03 -0.12164E-08 0.44990E-08 + 90 -0.1871330070E+03 -0.84377E-09 0.11739E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:14:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1871330070E+03 ( -0.89111E+01/ion) + total orbital energy: 0.2638398151E+02 ( 0.54967E+00/electron) + hartree energy : 0.1059142505E+03 ( 0.22065E+01/electron) + exc-corr energy : -0.5994925805E+02 ( -0.12489E+01/electron) + ion-ion energy : -0.1251769170E+03 ( -0.59608E+01/ion) + + kinetic (planewave) : 0.1927357722E+03 ( 0.40153E+01/electron) + V_local (planewave) : -0.3048133866E+03 ( -0.63503E+01/electron) + V_nl (planewave) : 0.4156531986E+01 ( 0.86594E-01/electron) + V_Coul (planewave) : 0.2118285010E+03 ( 0.44131E+01/electron) + V_xc. (planewave) : -0.7752343707E+02 ( -0.16151E+01/electron) + Virial Coefficient : -0.8631080198E+00 + + orbital energies: + 0.7925527E+00 ( 21.567eV) + 0.7555661E+00 ( 20.560eV) + 0.7340351E+00 ( 19.974eV) + 0.7196718E+00 ( 19.583eV) + 0.6681252E+00 ( 18.181eV) + 0.6559266E+00 ( 17.849eV) + 0.6498875E+00 ( 17.684eV) + 0.6007221E+00 ( 16.347eV) + 0.5910199E+00 ( 16.083eV) + 0.5815310E+00 ( 15.824eV) + 0.5662742E+00 ( 15.409eV) + 0.5634854E+00 ( 15.333eV) + 0.5356981E+00 ( 14.577eV) + 0.5177925E+00 ( 14.090eV) + 0.5140038E+00 ( 13.987eV) + 0.4906266E+00 ( 13.351eV) + 0.4809660E+00 ( 13.088eV) + 0.4493503E+00 ( 12.228eV) + 0.4384849E+00 ( 11.932eV) + 0.4334985E+00 ( 11.796eV) + 0.4198401E+00 ( 11.425eV) + 0.3703703E+00 ( 10.078eV) + 0.3392661E+00 ( 9.232eV) + 0.3340470E+00 ( 9.090eV) + 0.3042519E+00 ( 8.279eV) + 0.2801125E+00 ( 7.622eV) + 0.2448353E+00 ( 6.662eV) + 0.2368744E+00 ( 6.446eV) + 0.2209341E+00 ( 6.012eV) + 0.1936766E+00 ( 5.270eV) + 0.1877627E+00 ( 5.109eV) + 0.1850586E+00 ( 5.036eV) + 0.1512821E+00 ( 4.117eV) + 0.1329432E+00 ( 3.618eV) + 0.1146727E+00 ( 3.120eV) + 0.9933661E-01 ( 2.703eV) + -0.1241758E-01 ( -0.338eV) + -0.3783281E-01 ( -1.029eV) + -0.6072662E-01 ( -1.652eV) + -0.9143168E-01 ( -2.488eV) + -0.1135447E+00 ( -3.090eV) + -0.1504840E+00 ( -4.095eV) + -0.1861820E+00 ( -5.066eV) + -0.1994647E+00 ( -5.428eV) + -0.2434167E+00 ( -6.624eV) + -0.3057488E+00 ( -8.320eV) + -0.4654860E+00 ( -12.667eV) + -0.4957564E+00 ( -13.490eV) + + Total PSPW energy : -0.1871330070E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, -0.0002, 0.0010 ) +spin down ( 0.0004, -0.0002, 0.0010 ) + total ( 0.0004, -0.0002, 0.0010 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0432, 0.0196, -0.0952 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0432, 0.0196, -0.0952 ) au +|mu| = 0.1064 au, 0.2703 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273150E+01 + main loop : 0.288979E+02 + epilogue : 0.348310E-01 + total : 0.316642E+02 + cputime/step: 0.152899E+00 ( 189 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.304602E+00 0.161165E-02 + dot products : 0.446837E+01 0.236422E-01 + geodesic : 0.511460E+01 0.270614E-01 + ffm_dgemm : 0.753046E+00 0.398437E-02 + fmf_dgemm : 0.321171E+01 0.169932E-01 + m_diagonalize : 0.898008E-01 0.475137E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.592498E+00 0.313491E-02 + local pseudopotentials : 0.480890E-03 0.254439E-05 + non-local pseudopotentials : 0.522946E+01 0.276691E-01 + hartree potentials : 0.256059E-01 0.135481E-03 + ion-ion interaction : 0.265286E+01 0.140363E-01 + structure factors : 0.167648E+00 0.887027E-03 + phase factors : 0.534058E-04 0.282570E-06 + masking and packing : 0.703327E+00 0.372131E-02 + queue fft : 0.118201E+02 0.625404E-01 + queue fft (serial) : 0.852857E+01 0.451247E-01 + queue fft (message passing): 0.264872E+01 0.140144E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:14:32 2011 <<< + + -------- + Step 5 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 0.99931316 4.87281610 2.97571274 + 2 Si 14.0000 3.40565956 4.75811094 7.24636143 + 3 Si 14.0000 0.98268863 8.12628273 2.99542590 + 4 Si 14.0000 3.42228409 1.50464431 7.22664827 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.46529234 8.05446214 10.10643950 + 7 Mg 12.0000 2.93968038 1.57646490 0.11563467 + 8 O 8.0000 0.95567518 8.12185361 1.25829558 + 9 O 8.0000 3.44929755 1.50907343 8.96377859 + 10 O 8.0000 3.91108717 6.44123039 1.30502630 + 11 O 8.0000 0.49388556 3.18969664 8.91704787 + 12 O 8.0000 0.96930601 4.86921114 1.23998048 + 13 O 8.0000 3.43566671 4.76171590 8.98209369 + 14 O 8.0000 -0.43842634 9.05372158 3.52022174 + 15 O 8.0000 4.84339907 0.57720546 6.70185243 + 16 O 8.0000 2.51309299 8.82918234 3.63827938 + 17 O 8.0000 1.89187973 0.80174470 6.58379478 + 18 O 8.0000 0.89271299 6.50465008 3.55644789 + 19 O 8.0000 3.51225973 3.12627696 6.66562628 + 20 H 1.0000 3.91102541 6.45192201 2.20977967 + 21 H 1.0000 0.49394731 3.17900503 8.01229450 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 5.901 -0.101 0.212 > + a2=< -0.060 9.762 0.054 > + a3=< -1.436 -0.030 9.956 > + a= 5.906 b= 9.763 c= 10.059 + alpha= 89.804 beta= 96.144 gamma= 91.327 + omega= 576.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.059 0.006 0.153 > + b2=< 0.011 0.644 0.004 > + b3=< -0.023 -0.004 0.628 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:14:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.901 -0.101 0.212 > + a2=< -0.060 9.762 0.054 > + a3=< -1.436 -0.030 9.956 > + reciprocal: b1=< 1.059 0.006 0.153 > + b2=< 0.011 0.644 0.004 > + b3=< -0.023 -0.004 0.628 > + lattice: a= 5.906 b= 9.763 c= 10.059 + alpha= 89.804 beta= 96.144 gamma= 91.327 + omega= 576.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1315 waves 1315 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1315 waves 1315 per task) + ewald summation: cut radius= 1.88 and 8 + madelung= 1.59395562 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:14:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1871330070E+03 -0.43552E-09 0.53756E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:14:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1871330070E+03 ( -0.89111E+01/ion) + total orbital energy: 0.2638398232E+02 ( 0.54967E+00/electron) + hartree energy : 0.1059142514E+03 ( 0.22065E+01/electron) + exc-corr energy : -0.5994925810E+02 ( -0.12489E+01/electron) + ion-ion energy : -0.1251769170E+03 ( -0.59608E+01/ion) + + kinetic (planewave) : 0.1927357728E+03 ( 0.40153E+01/electron) + V_local (planewave) : -0.3048133877E+03 ( -0.63503E+01/electron) + V_nl (planewave) : 0.4156531691E+01 ( 0.86594E-01/electron) + V_Coul (planewave) : 0.2118285027E+03 ( 0.44131E+01/electron) + V_xc. (planewave) : -0.7752343715E+02 ( -0.16151E+01/electron) + Virial Coefficient : -0.8631080160E+00 + + orbital energies: + 0.7925527E+00 ( 21.567eV) + 0.7555661E+00 ( 20.560eV) + 0.7340352E+00 ( 19.974eV) + 0.7196718E+00 ( 19.583eV) + 0.6681252E+00 ( 18.181eV) + 0.6559266E+00 ( 17.849eV) + 0.6498875E+00 ( 17.684eV) + 0.6007221E+00 ( 16.347eV) + 0.5910199E+00 ( 16.083eV) + 0.5815310E+00 ( 15.824eV) + 0.5662742E+00 ( 15.409eV) + 0.5634854E+00 ( 15.333eV) + 0.5356981E+00 ( 14.577eV) + 0.5177925E+00 ( 14.090eV) + 0.5140038E+00 ( 13.987eV) + 0.4906266E+00 ( 13.351eV) + 0.4809660E+00 ( 13.088eV) + 0.4493503E+00 ( 12.228eV) + 0.4384849E+00 ( 11.932eV) + 0.4334985E+00 ( 11.796eV) + 0.4198401E+00 ( 11.425eV) + 0.3703703E+00 ( 10.078eV) + 0.3392661E+00 ( 9.232eV) + 0.3340470E+00 ( 9.090eV) + 0.3042520E+00 ( 8.279eV) + 0.2801125E+00 ( 7.622eV) + 0.2448353E+00 ( 6.662eV) + 0.2368744E+00 ( 6.446eV) + 0.2209341E+00 ( 6.012eV) + 0.1936766E+00 ( 5.270eV) + 0.1877627E+00 ( 5.109eV) + 0.1850586E+00 ( 5.036eV) + 0.1512821E+00 ( 4.117eV) + 0.1329433E+00 ( 3.618eV) + 0.1146727E+00 ( 3.120eV) + 0.9933662E-01 ( 2.703eV) + -0.1241759E-01 ( -0.338eV) + -0.3783279E-01 ( -1.029eV) + -0.6072660E-01 ( -1.652eV) + -0.9143167E-01 ( -2.488eV) + -0.1135447E+00 ( -3.090eV) + -0.1504840E+00 ( -4.095eV) + -0.1861820E+00 ( -5.066eV) + -0.1994647E+00 ( -5.428eV) + -0.2434167E+00 ( -6.624eV) + -0.3057488E+00 ( -8.320eV) + -0.4654860E+00 ( -12.667eV) + -0.4957565E+00 ( -13.490eV) + + Total PSPW energy : -0.1871330070E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, -0.0002, 0.0010 ) +spin down ( 0.0004, -0.0002, 0.0010 ) + total ( 0.0004, -0.0002, 0.0010 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0432, 0.0196, -0.0952 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0432, 0.0196, -0.0952 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -3.45177 0.31811 0.04950 ) + ( 0.50379 -3.29404 -0.19657 ) + ( -1.02023 -0.23074 -4.02917 ) + =================================================== + |S| = 0.63632E+01 + pressure = -.359E+01 au + = -.106E+04 Mbar + = -.106E+06 GPa + = -.104E+10 atm + + + dE/da = -3.49431 + dE/db = -3.29718 + dE/dc = -3.99438 + dE/dalpha = 2.18972 + dE/dbeta = 5.30443 + dE/dgamma = -2.59571 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.221533E+00 + main loop : 0.513843E+01 + epilogue : 0.354810E-01 + total : 0.539544E+01 + cputime/step: 0.128461E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.448499E-01 0.112125E-01 + dot products : 0.274481E+00 0.686202E-01 + geodesic : 0.377884E-01 0.944710E-02 + ffm_dgemm : 0.108390E-01 0.270975E-02 + fmf_dgemm : 0.342314E-01 0.855786E-02 + m_diagonalize : 0.238109E-02 0.595272E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125368E-01 0.313419E-02 + local pseudopotentials : 0.422001E-02 0.105500E-02 + non-local pseudopotentials : 0.462672E+00 0.115668E+00 + hartree potentials : 0.651121E-03 0.162780E-03 + ion-ion interaction : 0.122999E+01 0.307498E+00 + structure factors : 0.258543E-01 0.646359E-02 + phase factors : 0.641346E-04 0.160336E-04 + masking and packing : 0.419650E-01 0.104913E-01 + queue fft : 0.255836E+00 0.639589E-01 + queue fft (serial) : 0.181774E+00 0.454434E-01 + queue fft (message passing): 0.600741E-01 0.150185E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:14:37 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 5 -187.13300698 -1.6D+00 4.02917 0.74991 0.02399 0.12694 382.0 + + + Restricting large step in mode 64 eval= 3.9D+00 step= 1.0D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 4.2D+00 step= 9.6D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 4.5D+00 step= 5.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:14:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 5.967 -0.111 0.235 > + a2=< -0.066 9.806 0.059 > + a3=< -1.437 -0.026 10.009 > + reciprocal: b1=< 1.047 0.006 0.150 > + b2=< 0.012 0.641 0.003 > + b3=< -0.025 -0.004 0.624 > + lattice: a= 5.973 b= 9.806 c= 10.111 + alpha= 89.755 beta= 95.911 gamma= 91.439 + omega= 588.9 + + density cutoff= 21.000 fft= 14x 24x 24( 1356 waves 1356 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1356 waves 1356 per task) + ewald summation: cut radius= 1.90 and 8 + madelung= 1.59816746 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:14:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1879481573E+03 -0.16717E-03 0.85599E-02 + 20 -0.1879491083E+03 -0.33676E-04 0.47857E-03 + 30 -0.1879492371E+03 -0.50078E-05 0.24304E-04 + 40 -0.1879492583E+03 -0.79342E-06 0.47608E-05 + 50 -0.1879492610E+03 -0.78034E-07 0.50060E-06 + 60 -0.1879492613E+03 -0.10502E-07 0.28382E-07 + 70 -0.1879492613E+03 -0.10988E-08 0.28535E-08 + 80 -0.1879492613E+03 -0.68316E-09 0.96718E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:15:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1879492613E+03 ( -0.89500E+01/ion) + total orbital energy: 0.2511691522E+02 ( 0.52327E+00/electron) + hartree energy : 0.1060534901E+03 ( 0.22094E+01/electron) + exc-corr energy : -0.5974579713E+02 ( -0.12447E+01/electron) + ion-ion energy : -0.1245321638E+03 ( -0.59301E+01/ion) + + kinetic (planewave) : 0.1917390561E+03 ( 0.39946E+01/electron) + V_local (planewave) : -0.3052114341E+03 ( -0.63586E+01/electron) + V_nl (planewave) : 0.3747587454E+01 ( 0.78075E-01/electron) + V_Coul (planewave) : 0.2121069802E+03 ( 0.44189E+01/electron) + V_xc. (planewave) : -0.7726527445E+02 ( -0.16097E+01/electron) + Virial Coefficient : -0.8690046998E+00 + + orbital energies: + 0.7704838E+00 ( 20.966eV) + 0.7394370E+00 ( 20.121eV) + 0.7186748E+00 ( 19.556eV) + 0.7015099E+00 ( 19.089eV) + 0.6476317E+00 ( 17.623eV) + 0.6387825E+00 ( 17.382eV) + 0.6330108E+00 ( 17.225eV) + 0.5862624E+00 ( 15.953eV) + 0.5804390E+00 ( 15.795eV) + 0.5683170E+00 ( 15.465eV) + 0.5517621E+00 ( 15.014eV) + 0.5470939E+00 ( 14.887eV) + 0.5197126E+00 ( 14.142eV) + 0.5025517E+00 ( 13.675eV) + 0.4983803E+00 ( 13.562eV) + 0.4721662E+00 ( 12.848eV) + 0.4619117E+00 ( 12.569eV) + 0.4355876E+00 ( 11.853eV) + 0.4229203E+00 ( 11.508eV) + 0.4173311E+00 ( 11.356eV) + 0.4052200E+00 ( 11.027eV) + 0.3594470E+00 ( 9.781eV) + 0.3243254E+00 ( 8.825eV) + 0.3199069E+00 ( 8.705eV) + 0.2918760E+00 ( 7.942eV) + 0.2673352E+00 ( 7.275eV) + 0.2373005E+00 ( 6.457eV) + 0.2267216E+00 ( 6.169eV) + 0.2112949E+00 ( 5.750eV) + 0.1908245E+00 ( 5.193eV) + 0.1810954E+00 ( 4.928eV) + 0.1797037E+00 ( 4.890eV) + 0.1411226E+00 ( 3.840eV) + 0.1218665E+00 ( 3.316eV) + 0.1054236E+00 ( 2.869eV) + 0.8883642E-01 ( 2.417eV) + -0.2751575E-01 ( -0.749eV) + -0.5091734E-01 ( -1.386eV) + -0.7386339E-01 ( -2.010eV) + -0.1087917E+00 ( -2.960eV) + -0.1239835E+00 ( -3.374eV) + -0.1657794E+00 ( -4.511eV) + -0.1985503E+00 ( -5.403eV) + -0.2157215E+00 ( -5.870eV) + -0.2570735E+00 ( -6.995eV) + -0.3119109E+00 ( -8.488eV) + -0.4721891E+00 ( -12.849eV) + -0.5015125E+00 ( -13.647eV) + + Total PSPW energy : -0.1879492613E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0004, -0.0001, 0.0010 ) +spin down ( 0.0004, -0.0001, 0.0010 ) + total ( 0.0004, -0.0001, 0.0010 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0356, 0.0109, -0.0920 ) au +|mu| = 0.0992 au, 0.2522 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0356, 0.0109, -0.0920 ) au +|mu| = 0.0992 au, 0.2522 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273740E+01 + main loop : 0.273934E+02 + epilogue : 0.349121E-01 + total : 0.301658E+02 + cputime/step: 0.167033E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.268168E+00 0.163517E-02 + dot products : 0.446204E+01 0.272076E-01 + geodesic : 0.488414E+01 0.297814E-01 + ffm_dgemm : 0.700545E+00 0.427161E-02 + fmf_dgemm : 0.315796E+01 0.192559E-01 + m_diagonalize : 0.810769E-01 0.494371E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.514513E+00 0.313727E-02 + local pseudopotentials : 0.498056E-03 0.303693E-05 + non-local pseudopotentials : 0.558796E+01 0.340729E-01 + hartree potentials : 0.259933E-01 0.158496E-03 + ion-ion interaction : 0.235851E+01 0.143811E-01 + structure factors : 0.166539E+00 0.101548E-02 + phase factors : 0.667572E-04 0.407056E-06 + masking and packing : 0.662412E+00 0.403910E-02 + queue fft : 0.106570E+02 0.649817E-01 + queue fft (serial) : 0.746297E+01 0.455059E-01 + queue fft (message passing): 0.260345E+01 0.158747E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:15:08 2011 <<< + Line search: + step= 0.18 grad=-3.3D+00 hess=-5.8D+00 energy= -187.949261 mode=negative + new step= 0.37 predicted energy= -189.163970 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:15:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.033 -0.121 0.258 > + a2=< -0.072 9.850 0.063 > + a3=< -1.438 -0.023 10.061 > + reciprocal: b1=< 1.035 0.007 0.148 > + b2=< 0.013 0.638 0.003 > + b3=< -0.027 -0.004 0.621 > + lattice: a= 6.040 b= 9.850 c= 10.164 + alpha= 89.706 beta= 95.683 gamma= 91.549 + omega= 601.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1387 waves 1387 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1387 waves 1387 per task) + ewald summation: cut radius= 1.92 and 8 + madelung= 1.60226526 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:15:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1887043319E+03 -0.77105E-04 0.71269E-02 + 20 -0.1887047559E+03 -0.20138E-04 0.15540E-03 + 30 -0.1887048427E+03 -0.33630E-05 0.21681E-04 + 40 -0.1887048553E+03 -0.45068E-06 0.22552E-05 + 50 -0.1887048570E+03 -0.55875E-07 0.39460E-06 + 60 -0.1887048573E+03 -0.11336E-07 0.34763E-07 + 70 -0.1887048573E+03 -0.40436E-08 0.11372E-07 + 80 -0.1887048574E+03 -0.13017E-08 0.57280E-08 + 90 -0.1887048574E+03 -0.90536E-09 0.73021E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:15:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1887048574E+03 ( -0.89859E+01/ion) + total orbital energy: 0.2382687747E+02 ( 0.49639E+00/electron) + hartree energy : 0.1061014153E+03 ( 0.22104E+01/electron) + exc-corr energy : -0.5953539949E+02 ( -0.12403E+01/electron) + ion-ion energy : -0.1238920702E+03 ( -0.58996E+01/ion) + + kinetic (planewave) : 0.1906256619E+03 ( 0.39714E+01/electron) + V_local (planewave) : -0.3054322303E+03 ( -0.63632E+01/electron) + V_nl (planewave) : 0.3427765540E+01 ( 0.71412E-01/electron) + V_Coul (planewave) : 0.2122028305E+03 ( 0.44209E+01/electron) + V_xc. (planewave) : -0.7699715015E+02 ( -0.16041E+01/electron) + Virial Coefficient : -0.8750069784E+00 + + orbital energies: + 0.7500827E+00 ( 20.411eV) + 0.7234537E+00 ( 19.686eV) + 0.7029163E+00 ( 19.127eV) + 0.6842541E+00 ( 18.620eV) + 0.6314768E+00 ( 17.183eV) + 0.6224812E+00 ( 16.939eV) + 0.6180664E+00 ( 16.819eV) + 0.5691447E+00 ( 15.487eV) + 0.5652610E+00 ( 15.382eV) + 0.5548702E+00 ( 15.099eV) + 0.5379563E+00 ( 14.639eV) + 0.5303724E+00 ( 14.432eV) + 0.5026706E+00 ( 13.678eV) + 0.4870444E+00 ( 13.253eV) + 0.4835761E+00 ( 13.159eV) + 0.4536578E+00 ( 12.345eV) + 0.4427777E+00 ( 12.049eV) + 0.4210582E+00 ( 11.458eV) + 0.4073953E+00 ( 11.086eV) + 0.3998378E+00 ( 10.880eV) + 0.3910065E+00 ( 10.640eV) + 0.3489269E+00 ( 9.495eV) + 0.3090380E+00 ( 8.409eV) + 0.3067416E+00 ( 8.347eV) + 0.2797083E+00 ( 7.611eV) + 0.2546398E+00 ( 6.929eV) + 0.2289988E+00 ( 6.231eV) + 0.2171186E+00 ( 5.908eV) + 0.2020730E+00 ( 5.499eV) + 0.1862832E+00 ( 5.069eV) + 0.1756129E+00 ( 4.779eV) + 0.1714970E+00 ( 4.667eV) + 0.1304927E+00 ( 3.551eV) + 0.1100050E+00 ( 2.993eV) + 0.9639168E-01 ( 2.623eV) + 0.7885667E-01 ( 2.146eV) + -0.4300491E-01 ( -1.170eV) + -0.6569496E-01 ( -1.788eV) + -0.8891001E-01 ( -2.419eV) + -0.1258852E+00 ( -3.426eV) + -0.1343823E+00 ( -3.657eV) + -0.1811977E+00 ( -4.931eV) + -0.2114654E+00 ( -5.754eV) + -0.2315338E+00 ( -6.300eV) + -0.2725210E+00 ( -7.416eV) + -0.3205283E+00 ( -8.722eV) + -0.4794331E+00 ( -13.046eV) + -0.5077490E+00 ( -13.817eV) + + Total PSPW energy : -0.1887048574E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0003, -0.0001, 0.0011 ) +spin down ( 0.0003, -0.0001, 0.0011 ) + total ( 0.0003, -0.0001, 0.0011 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0298, 0.0082, -0.1018 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0298, 0.0082, -0.1018 ) au +|mu| = 0.1064 au, 0.2703 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273801E+01 + main loop : 0.311367E+02 + epilogue : 0.350249E-01 + total : 0.339098E+02 + cputime/step: 0.165621E+00 ( 188 evalulations, 82 linesearches) + + +Time spent doing total step + FFTs : 0.306125E+00 0.162833E-02 + dot products : 0.517276E+01 0.275147E-01 + geodesic : 0.550729E+01 0.292941E-01 + ffm_dgemm : 0.824678E+00 0.438658E-02 + fmf_dgemm : 0.361590E+01 0.192335E-01 + m_diagonalize : 0.930440E-01 0.494915E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.589563E+00 0.313597E-02 + local pseudopotentials : 0.530958E-03 0.282425E-05 + non-local pseudopotentials : 0.637120E+01 0.338893E-01 + hartree potentials : 0.288124E-01 0.153257E-03 + ion-ion interaction : 0.265657E+01 0.141307E-01 + structure factors : 0.193214E+00 0.102773E-02 + phase factors : 0.641346E-04 0.341141E-06 + masking and packing : 0.752077E+00 0.400041E-02 + queue fft : 0.121049E+02 0.643878E-01 + queue fft (serial) : 0.855532E+01 0.455070E-01 + queue fft (message passing): 0.287235E+01 0.152784E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:15:41 2011 <<< + + -------- + Step 6 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.02523867 4.91436898 3.02187624 + 2 Si 14.0000 3.49819322 4.79243990 7.35978943 + 3 Si 14.0000 1.00475166 8.19710828 3.04448537 + 4 Si 14.0000 3.51868023 1.50970061 7.33718030 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.51968558 8.12532181 10.24185573 + 7 Mg 12.0000 3.00374630 1.58148707 0.13980994 + 8 O 8.0000 0.97188734 8.19219004 1.28690431 + 9 O 8.0000 3.55154454 1.51461885 9.09476136 + 10 O 8.0000 3.99506301 6.48727148 1.35433129 + 11 O 8.0000 0.52836888 3.21953740 9.02733438 + 12 O 8.0000 0.98931734 4.91029207 1.26568837 + 13 O 8.0000 3.53411455 4.79651682 9.11597730 + 14 O 8.0000 -0.44742251 9.13746902 3.56581104 + 15 O 8.0000 4.97085439 0.56933986 6.81585463 + 16 O 8.0000 2.57039989 8.90174352 3.70661556 + 17 O 8.0000 1.95303199 0.80506536 6.67505011 + 18 O 8.0000 0.91624057 6.56136704 3.61000036 + 19 O 8.0000 3.60719132 3.14544185 6.77166531 + 20 H 1.0000 3.99772486 6.49833722 2.26964001 + 21 H 1.0000 0.52570703 3.20847167 8.11202566 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.033 -0.121 0.258 > + a2=< -0.072 9.850 0.063 > + a3=< -1.438 -0.023 10.061 > + a= 6.040 b= 9.850 c= 10.164 + alpha= 89.706 beta= 95.683 gamma= 91.549 + omega= 601.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.035 0.007 0.148 > + b2=< 0.013 0.638 0.003 > + b3=< -0.027 -0.004 0.621 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:15:41 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.033 -0.121 0.258 > + a2=< -0.072 9.850 0.063 > + a3=< -1.438 -0.023 10.061 > + reciprocal: b1=< 1.035 0.007 0.148 > + b2=< 0.013 0.638 0.003 > + b3=< -0.027 -0.004 0.621 > + lattice: a= 6.040 b= 9.850 c= 10.164 + alpha= 89.706 beta= 95.683 gamma= 91.549 + omega= 601.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1387 waves 1387 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1387 waves 1387 per task) + ewald summation: cut radius= 1.92 and 8 + madelung= 1.60226526 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:15:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1887048574E+03 -0.50322E-09 0.50916E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:15:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1887048574E+03 ( -0.89859E+01/ion) + total orbital energy: 0.2382687741E+02 ( 0.49639E+00/electron) + hartree energy : 0.1061014152E+03 ( 0.22104E+01/electron) + exc-corr energy : -0.5953539942E+02 ( -0.12403E+01/electron) + ion-ion energy : -0.1238920702E+03 ( -0.58996E+01/ion) + + kinetic (planewave) : 0.1906256614E+03 ( 0.39714E+01/electron) + V_local (planewave) : -0.3054322297E+03 ( -0.63632E+01/electron) + V_nl (planewave) : 0.3427765360E+01 ( 0.71412E-01/electron) + V_Coul (planewave) : 0.2122028304E+03 ( 0.44209E+01/electron) + V_xc. (planewave) : -0.7699715006E+02 ( -0.16041E+01/electron) + Virial Coefficient : -0.8750069785E+00 + + orbital energies: + 0.7500827E+00 ( 20.411eV) + 0.7234537E+00 ( 19.686eV) + 0.7029163E+00 ( 19.127eV) + 0.6842541E+00 ( 18.620eV) + 0.6314768E+00 ( 17.183eV) + 0.6224812E+00 ( 16.939eV) + 0.6180664E+00 ( 16.819eV) + 0.5691447E+00 ( 15.487eV) + 0.5652610E+00 ( 15.382eV) + 0.5548702E+00 ( 15.099eV) + 0.5379563E+00 ( 14.639eV) + 0.5303724E+00 ( 14.432eV) + 0.5026706E+00 ( 13.678eV) + 0.4870444E+00 ( 13.253eV) + 0.4835761E+00 ( 13.159eV) + 0.4536578E+00 ( 12.345eV) + 0.4427777E+00 ( 12.049eV) + 0.4210582E+00 ( 11.458eV) + 0.4073953E+00 ( 11.086eV) + 0.3998378E+00 ( 10.880eV) + 0.3910065E+00 ( 10.640eV) + 0.3489269E+00 ( 9.495eV) + 0.3090380E+00 ( 8.409eV) + 0.3067416E+00 ( 8.347eV) + 0.2797083E+00 ( 7.611eV) + 0.2546398E+00 ( 6.929eV) + 0.2289988E+00 ( 6.231eV) + 0.2171186E+00 ( 5.908eV) + 0.2020730E+00 ( 5.499eV) + 0.1862832E+00 ( 5.069eV) + 0.1756129E+00 ( 4.779eV) + 0.1714970E+00 ( 4.667eV) + 0.1304927E+00 ( 3.551eV) + 0.1100051E+00 ( 2.993eV) + 0.9639168E-01 ( 2.623eV) + 0.7885668E-01 ( 2.146eV) + -0.4300492E-01 ( -1.170eV) + -0.6569495E-01 ( -1.788eV) + -0.8891000E-01 ( -2.419eV) + -0.1258852E+00 ( -3.426eV) + -0.1343823E+00 ( -3.657eV) + -0.1811977E+00 ( -4.931eV) + -0.2114654E+00 ( -5.754eV) + -0.2315338E+00 ( -6.300eV) + -0.2725210E+00 ( -7.416eV) + -0.3205283E+00 ( -8.722eV) + -0.4794331E+00 ( -13.046eV) + -0.5077490E+00 ( -13.817eV) + + Total PSPW energy : -0.1887048574E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0003, -0.0001, 0.0011 ) +spin down ( 0.0003, -0.0001, 0.0011 ) + total ( 0.0003, -0.0001, 0.0011 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0298, 0.0082, -0.1018 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0298, 0.0082, -0.1018 ) au +|mu| = 0.1064 au, 0.2703 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -3.16619 0.31334 0.03042 ) + ( 0.49541 -3.08535 -0.17808 ) + ( -0.98951 -0.20945 -3.80177 ) + =================================================== + |S| = 0.59495E+01 + pressure = -.335E+01 au + = -.986E+03 Mbar + = -.986E+05 GPa + = -.973E+09 atm + + + dE/da = -3.21477 + dE/db = -3.08884 + dE/dc = -3.76745 + dE/dalpha = 1.99993 + dE/dbeta = 5.17284 + dE/dgamma = -2.58308 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222754E+00 + main loop : 0.519041E+01 + epilogue : 0.348182E-01 + total : 0.544798E+01 + cputime/step: 0.129760E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.445168E-01 0.111292E-01 + dot products : 0.298389E+00 0.745973E-01 + geodesic : 0.395656E-01 0.989139E-02 + ffm_dgemm : 0.113139E-01 0.282848E-02 + fmf_dgemm : 0.364161E-01 0.910401E-02 + m_diagonalize : 0.237608E-02 0.594020E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125401E-01 0.313503E-02 + local pseudopotentials : 0.401092E-02 0.100273E-02 + non-local pseudopotentials : 0.502036E+00 0.125509E+00 + hartree potentials : 0.641584E-03 0.160396E-03 + ion-ion interaction : 0.123231E+01 0.308077E+00 + structure factors : 0.277646E-01 0.694114E-02 + phase factors : 0.658035E-04 0.164509E-04 + masking and packing : 0.421102E-01 0.105276E-01 + queue fft : 0.255926E+00 0.639816E-01 + queue fft (serial) : 0.180960E+00 0.452400E-01 + queue fft (message passing): 0.606937E-01 0.151734E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:15:47 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 6 -188.70485736 -1.6D+00 3.80177 0.70116 0.02328 0.13211 451.5 + + + Restricting large step in mode 64 eval= 3.5D+00 step= 1.2D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 3.8D+00 step= 9.4D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 3.8D+00 step= 5.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:15:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.720 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.086 -0.134 0.291 > + a2=< -0.081 9.951 0.068 > + a3=< -1.438 -0.018 10.134 > + reciprocal: b1=< 1.026 0.007 0.146 > + b2=< 0.014 0.632 0.003 > + b3=< -0.030 -0.004 0.616 > + lattice: a= 6.095 b= 9.952 c= 10.236 + alpha= 89.645 beta= 95.334 gamma= 91.708 + omega= 617.9 + + density cutoff= 21.000 fft= 14x 24x 24( 1433 waves 1433 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1433 waves 1433 per task) + ewald summation: cut radius= 1.94 and 8 + madelung= 1.60242666 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:15:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1896996792E+03 -0.65378E-04 0.10397E-01 + 20 -0.1896999387E+03 -0.12965E-04 0.58878E-04 + 30 -0.1897000243E+03 -0.50661E-05 0.25533E-04 + 40 -0.1897000442E+03 -0.78482E-06 0.30324E-05 + 50 -0.1897000499E+03 -0.40031E-06 0.10386E-05 + 60 -0.1897000527E+03 -0.16125E-06 0.73238E-06 + 70 -0.1897000532E+03 -0.19881E-07 0.94555E-07 + 80 -0.1897000534E+03 -0.58279E-08 0.22418E-07 + 90 -0.1897000534E+03 -0.94298E-09 0.43648E-08 + 100 -0.1897000534E+03 -0.99631E-09 0.17505E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:16:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1897000534E+03 ( -0.90333E+01/ion) + total orbital energy: 0.2217348179E+02 ( 0.46195E+00/electron) + hartree energy : 0.1063806827E+03 ( 0.22163E+01/electron) + exc-corr energy : -0.5926196021E+02 ( -0.12346E+01/electron) + ion-ion energy : -0.1228775174E+03 ( -0.58513E+01/ion) + + kinetic (planewave) : 0.1891466149E+03 ( 0.39406E+01/electron) + V_local (planewave) : -0.3061114453E+03 ( -0.63773E+01/electron) + V_nl (planewave) : 0.3023571991E+01 ( 0.62991E-01/electron) + V_Coul (planewave) : 0.2127613654E+03 ( 0.44325E+01/electron) + V_xc. (planewave) : -0.7664662518E+02 ( -0.15968E+01/electron) + Virial Coefficient : -0.8827709298E+00 + + orbital energies: + 0.7247884E+00 ( 19.723eV) + 0.7021077E+00 ( 19.105eV) + 0.6836744E+00 ( 18.604eV) + 0.6612731E+00 ( 17.994eV) + 0.6114259E+00 ( 16.638eV) + 0.6008125E+00 ( 16.349eV) + 0.5987290E+00 ( 16.292eV) + 0.5497222E+00 ( 14.959eV) + 0.5464193E+00 ( 14.869eV) + 0.5378842E+00 ( 14.637eV) + 0.5196175E+00 ( 14.140eV) + 0.5064123E+00 ( 13.780eV) + 0.4781267E+00 ( 13.011eV) + 0.4671900E+00 ( 12.713eV) + 0.4646222E+00 ( 12.643eV) + 0.4318622E+00 ( 11.752eV) + 0.4207747E+00 ( 11.450eV) + 0.4020490E+00 ( 10.940eV) + 0.3874327E+00 ( 10.543eV) + 0.3771638E+00 ( 10.263eV) + 0.3722018E+00 ( 10.128eV) + 0.3339748E+00 ( 9.088eV) + 0.2922827E+00 ( 7.953eV) + 0.2871288E+00 ( 7.813eV) + 0.2627565E+00 ( 7.150eV) + 0.2390329E+00 ( 6.504eV) + 0.2164966E+00 ( 5.891eV) + 0.2059271E+00 ( 5.604eV) + 0.1895511E+00 ( 5.158eV) + 0.1766176E+00 ( 4.806eV) + 0.1653288E+00 ( 4.499eV) + 0.1624908E+00 ( 4.422eV) + 0.1190526E+00 ( 3.240eV) + 0.9707317E-01 ( 2.642eV) + 0.8579823E-01 ( 2.335eV) + 0.6879943E-01 ( 1.872eV) + -0.6375175E-01 ( -1.735eV) + -0.8266378E-01 ( -2.249eV) + -0.1055682E+00 ( -2.873eV) + -0.1467333E+00 ( -3.993eV) + -0.1500601E+00 ( -4.083eV) + -0.2004354E+00 ( -5.454eV) + -0.2286054E+00 ( -6.221eV) + -0.2495524E+00 ( -6.791eV) + -0.2916386E+00 ( -7.936eV) + -0.3340413E+00 ( -9.090eV) + -0.4899031E+00 ( -13.331eV) + -0.5169065E+00 ( -14.066eV) + + Total PSPW energy : -0.1897000534E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0002, 0.0000, 0.0011 ) +spin down ( 0.0002, 0.0000, 0.0011 ) + total ( 0.0002, 0.0000, 0.0011 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0189, 0.0019, -0.1039 ) au +|mu| = 0.1057 au, 0.2686 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0189, 0.0019, -0.1039 ) au +|mu| = 0.1057 au, 0.2686 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.274080E+01 + main loop : 0.343095E+02 + epilogue : 0.337312E-01 + total : 0.370840E+02 + cputime/step: 0.168184E+00 ( 204 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.331810E+00 0.162652E-02 + dot products : 0.575534E+01 0.282125E-01 + geodesic : 0.616964E+01 0.302433E-01 + ffm_dgemm : 0.945869E+00 0.463661E-02 + fmf_dgemm : 0.408335E+01 0.200164E-01 + m_diagonalize : 0.102125E+00 0.500615E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.639922E+00 0.313687E-02 + local pseudopotentials : 0.523806E-03 0.256767E-05 + non-local pseudopotentials : 0.706555E+01 0.346351E-01 + hartree potentials : 0.320120E-01 0.156921E-03 + ion-ion interaction : 0.295209E+01 0.144710E-01 + structure factors : 0.216888E+00 0.106318E-02 + phase factors : 0.689030E-04 0.337760E-06 + masking and packing : 0.818163E+00 0.401060E-02 + queue fft : 0.131598E+02 0.645086E-01 + queue fft (serial) : 0.929598E+01 0.455685E-01 + queue fft (message passing): 0.317636E+01 0.155704E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:16:24 2011 <<< + Line search: + step= 0.26 grad=-3.1D+00 hess=-2.8D+00 energy= -189.700053 mode=negative + new step= 0.53 predicted energy= -191.080110 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:16:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.140 -0.148 0.325 > + a2=< -0.089 10.052 0.074 > + a3=< -1.439 -0.013 10.208 > + reciprocal: b1=< 1.016 0.008 0.143 > + b2=< 0.015 0.625 0.003 > + b3=< -0.032 -0.005 0.611 > + lattice: a= 6.150 b= 10.053 c= 10.309 + alpha= 89.585 beta= 94.991 gamma= 91.863 + omega= 634.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1460 waves 1460 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1460 waves 1460 per task) + ewald summation: cut radius= 1.96 and 8 + madelung= 1.60261570 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:16:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1905784799E+03 -0.62584E-04 0.81994E-02 + 20 -0.1905787982E+03 -0.18488E-04 0.10672E-03 + 30 -0.1905789159E+03 -0.68022E-05 0.44723E-04 + 40 -0.1905789481E+03 -0.21062E-05 0.62358E-05 + 50 -0.1905789654E+03 -0.12459E-05 0.52353E-05 + 60 -0.1905789740E+03 -0.48782E-06 0.25597E-05 + 70 -0.1905789759E+03 -0.71926E-07 0.49619E-06 + 80 -0.1905789763E+03 -0.17641E-07 0.74528E-07 + 90 -0.1905789764E+03 -0.52219E-08 0.13502E-07 + 100 -0.1905789764E+03 -0.13827E-08 0.46102E-08 + 110 -0.1905789764E+03 -0.93128E-09 0.16538E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:17:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1905789764E+03 ( -0.90752E+01/ion) + total orbital energy: 0.2058158773E+02 ( 0.42878E+00/electron) + hartree energy : 0.1065806796E+03 ( 0.22204E+01/electron) + exc-corr energy : -0.5898112422E+02 ( -0.12288E+01/electron) + ion-ion energy : -0.1218847223E+03 ( -0.58040E+01/ion) + + kinetic (planewave) : 0.1875188252E+03 ( 0.39066E+01/electron) + V_local (planewave) : -0.3065744516E+03 ( -0.63870E+01/electron) + V_nl (planewave) : 0.2761816877E+01 ( 0.57538E-01/electron) + V_Coul (planewave) : 0.2131613592E+03 ( 0.44409E+01/electron) + V_xc. (planewave) : -0.7628596197E+02 ( -0.15893E+01/electron) + Virial Coefficient : -0.8902425519E+00 + + orbital energies: + 0.7009786E+00 ( 19.075eV) + 0.6818961E+00 ( 18.555eV) + 0.6660343E+00 ( 18.124eV) + 0.6398887E+00 ( 17.412eV) + 0.5902669E+00 ( 16.062eV) + 0.5805926E+00 ( 15.799eV) + 0.5779468E+00 ( 15.727eV) + 0.5323888E+00 ( 14.487eV) + 0.5300019E+00 ( 14.422eV) + 0.5209980E+00 ( 14.177eV) + 0.5024528E+00 ( 13.673eV) + 0.4857274E+00 ( 13.217eV) + 0.4562143E+00 ( 12.414eV) + 0.4491574E+00 ( 12.222eV) + 0.4472948E+00 ( 12.172eV) + 0.4112310E+00 ( 11.190eV) + 0.4015071E+00 ( 10.926eV) + 0.3840048E+00 ( 10.449eV) + 0.3684197E+00 ( 10.025eV) + 0.3556240E+00 ( 9.677eV) + 0.3530934E+00 ( 9.608eV) + 0.3199330E+00 ( 8.706eV) + 0.2768115E+00 ( 7.532eV) + 0.2672983E+00 ( 7.274eV) + 0.2456449E+00 ( 6.684eV) + 0.2233326E+00 ( 6.077eV) + 0.2048483E+00 ( 5.574eV) + 0.1941564E+00 ( 5.283eV) + 0.1776440E+00 ( 4.834eV) + 0.1674499E+00 ( 4.557eV) + 0.1560610E+00 ( 4.247eV) + 0.1530969E+00 ( 4.166eV) + 0.1084985E+00 ( 2.952eV) + 0.8510057E-01 ( 2.316eV) + 0.7496224E-01 ( 2.040eV) + 0.5907185E-01 ( 1.607eV) + -0.8498543E-01 ( -2.313eV) + -0.9947084E-01 ( -2.707eV) + -0.1220461E+00 ( -3.321eV) + -0.1659491E+00 ( -4.516eV) + -0.1672275E+00 ( -4.551eV) + -0.2194197E+00 ( -5.971eV) + -0.2456938E+00 ( -6.686eV) + -0.2676129E+00 ( -7.282eV) + -0.3109747E+00 ( -8.462eV) + -0.3479343E+00 ( -9.468eV) + -0.5008587E+00 ( -13.629eV) + -0.5266625E+00 ( -14.331eV) + + Total PSPW energy : -0.1905789764E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0001, 0.0011 ) +spin down ( 0.0000, 0.0001, 0.0011 ) + total ( 0.0000, 0.0001, 0.0011 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0020, -0.0068, -0.1045 ) au +|mu| = 0.1048 au, 0.2663 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0020, -0.0068, -0.1045 ) au +|mu| = 0.1048 au, 0.2663 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273231E+01 + main loop : 0.369596E+02 + epilogue : 0.331631E-01 + total : 0.397250E+02 + cputime/step: 0.155947E+00 ( 237 evalulations, 103 linesearches) + + +Time spent doing total step + FFTs : 0.386580E+00 0.163114E-02 + dot products : 0.598133E+01 0.252377E-01 + geodesic : 0.698447E+01 0.294703E-01 + ffm_dgemm : 0.104490E+01 0.440887E-02 + fmf_dgemm : 0.433388E+01 0.182864E-01 + m_diagonalize : 0.111533E+00 0.470604E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.744294E+00 0.314048E-02 + local pseudopotentials : 0.519991E-03 0.219405E-05 + non-local pseudopotentials : 0.684268E+01 0.288721E-01 + hartree potentials : 0.319829E-01 0.134949E-03 + ion-ion interaction : 0.324721E+01 0.137013E-01 + structure factors : 0.229877E+00 0.969944E-03 + phase factors : 0.519753E-04 0.219305E-06 + masking and packing : 0.869210E+00 0.366755E-02 + queue fft : 0.147681E+02 0.623127E-01 + queue fft (serial) : 0.107398E+02 0.453155E-01 + queue fft (message passing): 0.326405E+01 0.137724E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:17:04 2011 <<< + + -------- + Step 7 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.04245899 5.01185477 3.08658553 + 2 Si 14.0000 3.56900212 4.87884863 7.52004629 + 3 Si 14.0000 1.01647339 8.36186783 3.11295330 + 4 Si 14.0000 3.59498772 1.52883557 7.49367852 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.55734007 8.28925833 10.43117853 + 7 Mg 12.0000 3.05412103 1.60144507 0.17545329 + 8 O 8.0000 0.97893680 8.35630587 1.32681404 + 9 O 8.0000 3.63252431 1.53439753 9.27981777 + 10 O 8.0000 4.05785684 6.60398168 1.42531175 + 11 O 8.0000 0.55360427 3.28672172 9.18132006 + 12 O 8.0000 1.00181383 5.00716458 1.30183052 + 13 O 8.0000 3.60964728 4.88353882 9.30480129 + 14 O 8.0000 -0.46137621 9.32769835 3.62837404 + 15 O 8.0000 5.07283732 0.56300505 6.97825778 + 16 O 8.0000 2.60994416 9.07468426 3.80298690 + 17 O 8.0000 2.00151694 0.81601914 6.80364492 + 18 O 8.0000 0.93032225 6.69323753 3.68481133 + 19 O 8.0000 3.68113886 3.19746587 6.92182048 + 20 H 1.0000 4.06268559 6.61561664 2.35534996 + 21 H 1.0000 0.54877552 3.27508676 8.25128185 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.140 -0.148 0.325 > + a2=< -0.089 10.052 0.074 > + a3=< -1.439 -0.013 10.208 > + a= 6.150 b= 10.053 c= 10.309 + alpha= 89.585 beta= 94.991 gamma= 91.863 + omega= 634.5 + + reciprocal lattice vectors in a.u. + + b1=< 1.016 0.008 0.143 > + b2=< 0.015 0.625 0.003 > + b3=< -0.032 -0.005 0.611 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:17:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.140 -0.148 0.325 > + a2=< -0.089 10.052 0.074 > + a3=< -1.439 -0.013 10.208 > + reciprocal: b1=< 1.016 0.008 0.143 > + b2=< 0.015 0.625 0.003 > + b3=< -0.032 -0.005 0.611 > + lattice: a= 6.150 b= 10.053 c= 10.309 + alpha= 89.585 beta= 94.991 gamma= 91.863 + omega= 634.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1460 waves 1460 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1460 waves 1460 per task) + ewald summation: cut radius= 1.96 and 8 + madelung= 1.60261570 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:17:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1905789764E+03 -0.29672E-09 0.47822E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:17:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1905789764E+03 ( -0.90752E+01/ion) + total orbital energy: 0.2058158682E+02 ( 0.42878E+00/electron) + hartree energy : 0.1065806786E+03 ( 0.22204E+01/electron) + exc-corr energy : -0.5898112411E+02 ( -0.12288E+01/electron) + ion-ion energy : -0.1218847223E+03 ( -0.58040E+01/ion) + + kinetic (planewave) : 0.1875188247E+03 ( 0.39066E+01/electron) + V_local (planewave) : -0.3065744500E+03 ( -0.63870E+01/electron) + V_nl (planewave) : 0.2761816770E+01 ( 0.57538E-01/electron) + V_Coul (planewave) : 0.2131613573E+03 ( 0.44409E+01/electron) + V_xc. (planewave) : -0.7628596183E+02 ( -0.15893E+01/electron) + Virial Coefficient : -0.8902425564E+00 + + orbital energies: + 0.7009786E+00 ( 19.075eV) + 0.6818961E+00 ( 18.555eV) + 0.6660342E+00 ( 18.124eV) + 0.6398887E+00 ( 17.412eV) + 0.5902669E+00 ( 16.062eV) + 0.5805926E+00 ( 15.799eV) + 0.5779468E+00 ( 15.727eV) + 0.5323888E+00 ( 14.487eV) + 0.5300019E+00 ( 14.422eV) + 0.5209979E+00 ( 14.177eV) + 0.5024528E+00 ( 13.673eV) + 0.4857274E+00 ( 13.217eV) + 0.4562142E+00 ( 12.414eV) + 0.4491574E+00 ( 12.222eV) + 0.4472948E+00 ( 12.172eV) + 0.4112310E+00 ( 11.190eV) + 0.4015071E+00 ( 10.926eV) + 0.3840048E+00 ( 10.449eV) + 0.3684197E+00 ( 10.025eV) + 0.3556240E+00 ( 9.677eV) + 0.3530934E+00 ( 9.608eV) + 0.3199330E+00 ( 8.706eV) + 0.2768115E+00 ( 7.532eV) + 0.2672982E+00 ( 7.274eV) + 0.2456449E+00 ( 6.684eV) + 0.2233326E+00 ( 6.077eV) + 0.2048483E+00 ( 5.574eV) + 0.1941564E+00 ( 5.283eV) + 0.1776440E+00 ( 4.834eV) + 0.1674499E+00 ( 4.557eV) + 0.1560610E+00 ( 4.247eV) + 0.1530969E+00 ( 4.166eV) + 0.1084985E+00 ( 2.952eV) + 0.8510055E-01 ( 2.316eV) + 0.7496222E-01 ( 2.040eV) + 0.5907184E-01 ( 1.607eV) + -0.8498541E-01 ( -2.313eV) + -0.9947088E-01 ( -2.707eV) + -0.1220462E+00 ( -3.321eV) + -0.1659491E+00 ( -4.516eV) + -0.1672275E+00 ( -4.551eV) + -0.2194197E+00 ( -5.971eV) + -0.2456938E+00 ( -6.686eV) + -0.2676129E+00 ( -7.282eV) + -0.3109747E+00 ( -8.462eV) + -0.3479343E+00 ( -9.468eV) + -0.5008587E+00 ( -13.629eV) + -0.5266625E+00 ( -14.331eV) + + Total PSPW energy : -0.1905789764E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0001, 0.0011 ) +spin down ( 0.0000, 0.0001, 0.0011 ) + total ( 0.0000, 0.0001, 0.0011 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( -0.0020, -0.0068, -0.1045 ) au +|mu| = 0.1048 au, 0.2663 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0020, -0.0068, -0.1045 ) au +|mu| = 0.1048 au, 0.2663 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.86621 0.29130 0.04615 ) + ( 0.46745 -2.78396 -0.16282 ) + ( -0.88651 -0.18829 -3.46509 ) + =================================================== + |S| = 0.53968E+01 + pressure = -.304E+01 au + = -.894E+03 Mbar + = -.894E+05 GPa + = -.882E+09 atm + + + dE/da = -2.91949 + dE/db = -2.78774 + dE/dc = -3.43739 + dE/dalpha = 1.83378 + dE/dbeta = 4.53117 + dE/dgamma = -2.42799 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222240E+00 + main loop : 0.516993E+01 + epilogue : 0.333781E-01 + total : 0.542555E+01 + cputime/step: 0.129248E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.441151E-01 0.110288E-01 + dot products : 0.301790E+00 0.754475E-01 + geodesic : 0.704572E-01 0.176143E-01 + ffm_dgemm : 0.114841E-01 0.287104E-02 + fmf_dgemm : 0.342789E-01 0.856972E-02 + m_diagonalize : 0.237203E-02 0.593007E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125642E-01 0.314105E-02 + local pseudopotentials : 0.411248E-02 0.102812E-02 + non-local pseudopotentials : 0.471487E+00 0.117872E+00 + hartree potentials : 0.586510E-03 0.146627E-03 + ion-ion interaction : 0.123371E+01 0.308426E+00 + structure factors : 0.279543E-01 0.698858E-02 + phase factors : 0.588894E-04 0.147223E-04 + masking and packing : 0.405757E-01 0.101439E-01 + queue fft : 0.249880E+00 0.624699E-01 + queue fft (serial) : 0.180855E+00 0.452136E-01 + queue fft (message passing): 0.557344E-01 0.139336E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:17:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 7 -190.57897640 -1.9D+00 3.46509 0.63602 0.03318 0.20190 533.7 + + + Restricting large step in mode 64 eval= 2.6D+00 step= 1.2D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 3.6D+00 step= 9.3D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 3.7D+00 step= 7.6D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.21 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:17:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.204 -0.159 0.353 > + a2=< -0.095 10.112 0.078 > + a3=< -1.440 -0.010 10.274 > + reciprocal: b1=< 1.005 0.008 0.141 > + b2=< 0.016 0.622 0.003 > + b3=< -0.035 -0.005 0.607 > + lattice: a= 6.216 b= 10.112 c= 10.375 + alpha= 89.540 beta= 94.724 gamma= 91.980 + omega= 649.5 + + density cutoff= 21.000 fft= 14x 24x 24( 1490 waves 1490 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1490 waves 1490 per task) + ewald summation: cut radius= 1.98 and 8 + madelung= 1.60545087 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:17:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1912871820E+03 -0.60244E-04 0.66102E-02 + 20 -0.1912875156E+03 -0.15741E-04 0.11839E-03 + 30 -0.1912875963E+03 -0.45153E-05 0.25636E-04 + 40 -0.1912876189E+03 -0.12930E-05 0.50749E-05 + 50 -0.1912876282E+03 -0.67252E-06 0.25141E-05 + 60 -0.1912876342E+03 -0.46014E-06 0.21086E-05 + 70 -0.1912876368E+03 -0.14626E-06 0.72861E-06 + 80 -0.1912876377E+03 -0.52178E-07 0.23622E-06 + 90 -0.1912876380E+03 -0.22744E-07 0.54295E-07 + 100 -0.1912876381E+03 -0.63656E-08 0.35646E-07 + 110 -0.1912876382E+03 -0.10909E-08 0.31948E-08 + 120 -0.1912876382E+03 -0.73580E-09 0.12501E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:17:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1912876382E+03 ( -0.91089E+01/ion) + total orbital energy: 0.1923000146E+02 ( 0.40063E+00/electron) + hartree energy : 0.1066280879E+03 ( 0.22214E+01/electron) + exc-corr energy : -0.5873965941E+02 ( -0.12237E+01/electron) + ion-ion energy : -0.1211261919E+03 ( -0.57679E+01/ion) + + kinetic (planewave) : 0.1861542510E+03 ( 0.38782E+01/electron) + V_local (planewave) : -0.3067330837E+03 ( -0.63903E+01/electron) + V_nl (planewave) : 0.2528957896E+01 ( 0.52687E-01/electron) + V_Coul (planewave) : 0.2132561758E+03 ( 0.44428E+01/electron) + V_xc. (planewave) : -0.7597629954E+02 ( -0.15828E+01/electron) + Virial Coefficient : -0.8966985639E+00 + + orbital energies: + 0.6808429E+00 ( 18.527eV) + 0.6651404E+00 ( 18.100eV) + 0.6500872E+00 ( 17.690eV) + 0.6214557E+00 ( 16.911eV) + 0.5735870E+00 ( 15.608eV) + 0.5637355E+00 ( 15.340eV) + 0.5612466E+00 ( 15.272eV) + 0.5179027E+00 ( 14.093eV) + 0.5153362E+00 ( 14.023eV) + 0.5066742E+00 ( 13.787eV) + 0.4868721E+00 ( 13.249eV) + 0.4690396E+00 ( 12.763eV) + 0.4388543E+00 ( 11.942eV) + 0.4332210E+00 ( 11.789eV) + 0.4317847E+00 ( 11.750eV) + 0.3924620E+00 ( 10.680eV) + 0.3847429E+00 ( 10.469eV) + 0.3688801E+00 ( 10.038eV) + 0.3526725E+00 ( 9.597eV) + 0.3379005E+00 ( 9.195eV) + 0.3367855E+00 ( 9.164eV) + 0.3083507E+00 ( 8.391eV) + 0.2647668E+00 ( 7.205eV) + 0.2510670E+00 ( 6.832eV) + 0.2321642E+00 ( 6.318eV) + 0.2100795E+00 ( 5.717eV) + 0.1964278E+00 ( 5.345eV) + 0.1843470E+00 ( 5.016eV) + 0.1678132E+00 ( 4.566eV) + 0.1603867E+00 ( 4.364eV) + 0.1495190E+00 ( 4.069eV) + 0.1444009E+00 ( 3.929eV) + 0.9830274E-01 ( 2.675eV) + 0.7395369E-01 ( 2.012eV) + 0.6489362E-01 ( 1.766eV) + 0.4917117E-01 ( 1.338eV) + -0.1023811E+00 ( -2.786eV) + -0.1152416E+00 ( -3.136eV) + -0.1377051E+00 ( -3.747eV) + -0.1783239E+00 ( -4.852eV) + -0.1853992E+00 ( -5.045eV) + -0.2361039E+00 ( -6.425eV) + -0.2597466E+00 ( -7.068eV) + -0.2832909E+00 ( -7.709eV) + -0.3278616E+00 ( -8.922eV) + -0.3595552E+00 ( -9.784eV) + -0.5096716E+00 ( -13.869eV) + -0.5345860E+00 ( -14.547eV) + + Total PSPW energy : -0.1912876382E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0001, 0.0001, 0.0011 ) +spin down ( -0.0001, 0.0001, 0.0011 ) + total ( -0.0001, 0.0001, 0.0011 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0110, -0.0123, -0.1076 ) au +|mu| = 0.1089 au, 0.2768 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0110, -0.0123, -0.1076 ) au +|mu| = 0.1089 au, 0.2768 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273575E+01 + main loop : 0.401146E+02 + epilogue : 0.330670E-01 + total : 0.428834E+02 + cputime/step: 0.155483E+00 ( 258 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.418349E+00 0.162151E-02 + dot products : 0.658028E+01 0.255050E-01 + geodesic : 0.757262E+01 0.293513E-01 + ffm_dgemm : 0.115962E+01 0.449467E-02 + fmf_dgemm : 0.470550E+01 0.182384E-01 + m_diagonalize : 0.119578E+00 0.463480E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.809092E+00 0.313602E-02 + local pseudopotentials : 0.518799E-03 0.201085E-05 + non-local pseudopotentials : 0.736010E+01 0.285275E-01 + hartree potentials : 0.360463E-01 0.139714E-03 + ion-ion interaction : 0.354386E+01 0.137359E-01 + structure factors : 0.252806E+00 0.979870E-03 + phase factors : 0.569820E-04 0.220861E-06 + masking and packing : 0.960302E+00 0.372210E-02 + queue fft : 0.160316E+02 0.621380E-01 + queue fft (serial) : 0.116793E+02 0.452686E-01 + queue fft (message passing): 0.355195E+01 0.137672E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:17:52 2011 <<< + Line search: + step= 0.21 grad=-2.9D+00 hess=-2.1D+00 energy= -191.287638 mode=negative + new step= 0.43 predicted energy= -192.186054 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:17:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.268 -0.170 0.380 > + a2=< -0.102 10.171 0.082 > + a3=< -1.441 -0.006 10.341 > + reciprocal: b1=< 0.994 0.009 0.139 > + b2=< 0.017 0.618 0.003 > + b3=< -0.037 -0.005 0.603 > + lattice: a= 6.282 b= 10.172 c= 10.441 + alpha= 89.496 beta= 94.463 gamma= 92.094 + omega= 664.7 + + density cutoff= 21.000 fft= 14x 24x 24( 1528 waves 1528 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1528 waves 1528 per task) + ewald summation: cut radius= 2.00 and 8 + madelung= 1.60822857 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:17:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1920351179E+03 -0.79345E-04 0.74845E-02 + 20 -0.1920356311E+03 -0.29762E-04 0.23805E-03 + 30 -0.1920358047E+03 -0.11281E-04 0.75556E-04 + 40 -0.1920358834E+03 -0.67144E-05 0.25230E-04 + 50 -0.1920359509E+03 -0.63418E-05 0.28624E-04 + 60 -0.1920360043E+03 -0.35300E-05 0.27910E-04 + 70 -0.1920360262E+03 -0.14032E-05 0.90619E-05 + 80 -0.1920360363E+03 -0.85624E-06 0.33371E-05 + 90 -0.1920360422E+03 -0.41764E-06 0.12427E-05 + 100 -0.1920360445E+03 -0.83613E-07 0.32792E-06 + 110 -0.1920360449E+03 -0.21532E-07 0.39078E-07 + 120 -0.1920360450E+03 -0.12701E-07 0.29277E-07 + 130 -0.1920360452E+03 -0.18868E-07 0.61023E-07 + - 10 steepest descent iterations performed + 140 -0.1920360453E+03 -0.53986E-08 0.74740E-08 + 150 -0.1920360453E+03 -0.50462E-08 0.20409E-07 + 160 -0.1920360454E+03 -0.68222E-08 0.45881E-07 + - 10 steepest descent iterations performed + 170 -0.1920360454E+03 -0.28137E-08 0.36902E-08 + 180 -0.1920360454E+03 -0.16994E-08 0.41995E-08 + 190 -0.1920360454E+03 -0.15164E-08 0.40133E-08 + 200 -0.1920360455E+03 -0.24473E-08 0.59758E-07 + - 10 steepest descent iterations performed + 210 -0.1920360455E+03 -0.48055E-09 0.28182E-08 + 220 -0.1920360455E+03 -0.54131E-09 0.15620E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:19:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1920360455E+03 ( -0.91446E+01/ion) + total orbital energy: 0.1794829870E+02 ( 0.37392E+00/electron) + hartree energy : 0.1067806767E+03 ( 0.22246E+01/electron) + exc-corr energy : -0.5851667908E+02 ( -0.12191E+01/electron) + ion-ion energy : -0.1203777012E+03 ( -0.57323E+01/ion) + + kinetic (planewave) : 0.1849984017E+03 ( 0.38541E+01/electron) + V_local (planewave) : -0.3071298521E+03 ( -0.63985E+01/electron) + V_nl (planewave) : 0.2209108418E+01 ( 0.46023E-01/electron) + V_Coul (planewave) : 0.2135613535E+03 ( 0.44492E+01/electron) + V_xc. (planewave) : -0.7569071277E+02 ( -0.15769E+01/electron) + Virial Coefficient : -0.9029813310E+00 + + orbital energies: + 0.6619676E+00 ( 18.013eV) + 0.6481255E+00 ( 17.637eV) + 0.6348287E+00 ( 17.275eV) + 0.6028870E+00 ( 16.406eV) + 0.5569556E+00 ( 15.156eV) + 0.5462384E+00 ( 14.864eV) + 0.5440915E+00 ( 14.806eV) + 0.5042989E+00 ( 13.723eV) + 0.5008942E+00 ( 13.630eV) + 0.4922745E+00 ( 13.396eV) + 0.4729260E+00 ( 12.869eV) + 0.4539639E+00 ( 12.353eV) + 0.4221742E+00 ( 11.488eV) + 0.4189684E+00 ( 11.401eV) + 0.4176023E+00 ( 11.364eV) + 0.3741274E+00 ( 10.181eV) + 0.3685889E+00 ( 10.030eV) + 0.3548990E+00 ( 9.657eV) + 0.3371647E+00 ( 9.175eV) + 0.3207688E+00 ( 8.729eV) + 0.3199041E+00 ( 8.705eV) + 0.2964631E+00 ( 8.067eV) + 0.2524089E+00 ( 6.868eV) + 0.2356015E+00 ( 6.411eV) + 0.2195232E+00 ( 5.974eV) + 0.1969679E+00 ( 5.360eV) + 0.1893010E+00 ( 5.151eV) + 0.1751847E+00 ( 4.767eV) + 0.1588153E+00 ( 4.322eV) + 0.1533679E+00 ( 4.173eV) + 0.1444779E+00 ( 3.931eV) + 0.1362888E+00 ( 3.709eV) + 0.8855124E-01 ( 2.410eV) + 0.6402133E-01 ( 1.742eV) + 0.5577399E-01 ( 1.518eV) + 0.4041958E-01 ( 1.100eV) + -0.1188438E+00 ( -3.234eV) + -0.1291735E+00 ( -3.515eV) + -0.1512964E+00 ( -4.117eV) + -0.1900151E+00 ( -5.171eV) + -0.2015249E+00 ( -5.484eV) + -0.2511799E+00 ( -6.835eV) + -0.2721205E+00 ( -7.405eV) + -0.2976560E+00 ( -8.100eV) + -0.3441334E+00 ( -9.364eV) + -0.3705690E+00 ( -10.084eV) + -0.5180674E+00 ( -14.097eV) + -0.5420866E+00 ( -14.751eV) + + Total PSPW energy : -0.1920360455E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0003, 0.0002, 0.0009 ) +spin down ( -0.0003, 0.0002, 0.0009 ) + total ( -0.0003, 0.0002, 0.0009 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0262, -0.0162, -0.0844 ) au +|mu| = 0.0898 au, 0.2283 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0262, -0.0162, -0.0844 ) au +|mu| = 0.0898 au, 0.2283 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273447E+01 + main loop : 0.826193E+02 + epilogue : 0.341790E-01 + total : 0.853879E+02 + cputime/step: 0.154429E+00 ( 535 evalulations, 211 linesearches) + + +Time spent doing total step + FFTs : 0.854643E+00 0.159746E-02 + dot products : 0.140638E+02 0.262874E-01 + geodesic : 0.155096E+02 0.289898E-01 + ffm_dgemm : 0.258227E+01 0.482668E-02 + fmf_dgemm : 0.935129E+01 0.174790E-01 + m_diagonalize : 0.225422E+00 0.421350E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167798E+01 0.313642E-02 + local pseudopotentials : 0.553131E-03 0.103389E-05 + non-local pseudopotentials : 0.155511E+02 0.290675E-01 + hartree potentials : 0.670450E-01 0.125318E-03 + ion-ion interaction : 0.649837E+01 0.121465E-01 + structure factors : 0.495280E+00 0.925757E-03 + phase factors : 0.529289E-04 0.989326E-07 + masking and packing : 0.195613E+01 0.365631E-02 + queue fft : 0.332220E+02 0.620971E-01 + queue fft (serial) : 0.242617E+02 0.453489E-01 + queue fft (message passing): 0.732154E+01 0.136851E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:19:17 2011 <<< + + -------- + Step 8 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.06690047 5.06866911 3.14288599 + 2 Si 14.0000 3.65812263 4.92691940 7.65987883 + 3 Si 14.0000 1.03669337 8.45851731 3.17204999 + 4 Si 14.0000 3.68832973 1.53707121 7.63071482 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.60884551 8.38509124 10.59854346 + 7 Mg 12.0000 3.11617759 1.61049727 0.20422136 + 8 O 8.0000 0.99350737 8.45256939 1.36024155 + 9 O 8.0000 3.73151572 1.54301913 9.44252327 + 10 O 8.0000 4.13854693 6.66940903 1.48398024 + 11 O 8.0000 0.58647617 3.32617949 9.31878458 + 12 O 8.0000 1.02054421 5.06361381 1.33245666 + 13 O 8.0000 3.70447889 4.93197470 9.47030815 + 14 O 8.0000 -0.47149634 9.44076815 3.68344191 + 15 O 8.0000 5.19651944 0.55482036 7.11932291 + 16 O 8.0000 2.66431344 9.17474901 3.88549328 + 17 O 8.0000 2.06070966 0.82083950 6.91727154 + 18 O 8.0000 0.95218599 6.77051442 3.75000847 + 19 O 8.0000 3.77283711 3.22507409 7.05275635 + 20 H 1.0000 4.14600216 6.68139678 2.42727066 + 21 H 1.0000 0.57902094 3.31419174 8.37549416 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.268 -0.170 0.380 > + a2=< -0.102 10.171 0.082 > + a3=< -1.441 -0.006 10.341 > + a= 6.282 b= 10.172 c= 10.441 + alpha= 89.496 beta= 94.463 gamma= 92.094 + omega= 664.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.994 0.009 0.139 > + b2=< 0.017 0.618 0.003 > + b3=< -0.037 -0.005 0.603 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:19:17 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.268 -0.170 0.380 > + a2=< -0.102 10.171 0.082 > + a3=< -1.441 -0.006 10.341 > + reciprocal: b1=< 0.994 0.009 0.139 > + b2=< 0.017 0.618 0.003 > + b3=< -0.037 -0.005 0.603 > + lattice: a= 6.282 b= 10.172 c= 10.441 + alpha= 89.496 beta= 94.463 gamma= 92.094 + omega= 664.7 + + density cutoff= 21.000 fft= 14x 24x 24( 1528 waves 1528 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1528 waves 1528 per task) + ewald summation: cut radius= 2.00 and 8 + madelung= 1.60822857 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:19:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1920360455E+03 -0.25855E-09 0.39288E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:19:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1920360455E+03 ( -0.91446E+01/ion) + total orbital energy: 0.1794829972E+02 ( 0.37392E+00/electron) + hartree energy : 0.1067806778E+03 ( 0.22246E+01/electron) + exc-corr energy : -0.5851667919E+02 ( -0.12191E+01/electron) + ion-ion energy : -0.1203777012E+03 ( -0.57323E+01/ion) + + kinetic (planewave) : 0.1849984026E+03 ( 0.38541E+01/electron) + V_local (planewave) : -0.3071298536E+03 ( -0.63985E+01/electron) + V_nl (planewave) : 0.2209108093E+01 ( 0.46023E-01/electron) + V_Coul (planewave) : 0.2135613556E+03 ( 0.44492E+01/electron) + V_xc. (planewave) : -0.7569071292E+02 ( -0.15769E+01/electron) + Virial Coefficient : -0.9029813260E+00 + + orbital energies: + 0.6619676E+00 ( 18.013eV) + 0.6481256E+00 ( 17.637eV) + 0.6348287E+00 ( 17.275eV) + 0.6028870E+00 ( 16.406eV) + 0.5569556E+00 ( 15.156eV) + 0.5462384E+00 ( 14.864eV) + 0.5440915E+00 ( 14.806eV) + 0.5042989E+00 ( 13.723eV) + 0.5008942E+00 ( 13.630eV) + 0.4922745E+00 ( 13.396eV) + 0.4729260E+00 ( 12.869eV) + 0.4539639E+00 ( 12.353eV) + 0.4221742E+00 ( 11.488eV) + 0.4189684E+00 ( 11.401eV) + 0.4176023E+00 ( 11.364eV) + 0.3741274E+00 ( 10.181eV) + 0.3685889E+00 ( 10.030eV) + 0.3548990E+00 ( 9.657eV) + 0.3371647E+00 ( 9.175eV) + 0.3207688E+00 ( 8.729eV) + 0.3199041E+00 ( 8.705eV) + 0.2964632E+00 ( 8.067eV) + 0.2524089E+00 ( 6.868eV) + 0.2356015E+00 ( 6.411eV) + 0.2195232E+00 ( 5.974eV) + 0.1969679E+00 ( 5.360eV) + 0.1893010E+00 ( 5.151eV) + 0.1751847E+00 ( 4.767eV) + 0.1588153E+00 ( 4.322eV) + 0.1533679E+00 ( 4.173eV) + 0.1444779E+00 ( 3.931eV) + 0.1362888E+00 ( 3.709eV) + 0.8855126E-01 ( 2.410eV) + 0.6402135E-01 ( 1.742eV) + 0.5577401E-01 ( 1.518eV) + 0.4041960E-01 ( 1.100eV) + -0.1188438E+00 ( -3.234eV) + -0.1291735E+00 ( -3.515eV) + -0.1512964E+00 ( -4.117eV) + -0.1900151E+00 ( -5.171eV) + -0.2015249E+00 ( -5.484eV) + -0.2511799E+00 ( -6.835eV) + -0.2721204E+00 ( -7.405eV) + -0.2976560E+00 ( -8.100eV) + -0.3441333E+00 ( -9.364eV) + -0.3705690E+00 ( -10.084eV) + -0.5180674E+00 ( -14.097eV) + -0.5420865E+00 ( -14.751eV) + + Total PSPW energy : -0.1920360455E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0003, 0.0002, 0.0009 ) +spin down ( -0.0003, 0.0002, 0.0009 ) + total ( -0.0003, 0.0002, 0.0009 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0262, -0.0162, -0.0844 ) au +|mu| = 0.0898 au, 0.2283 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0262, -0.0162, -0.0844 ) au +|mu| = 0.0898 au, 0.2283 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.58422 0.27448 0.03145 ) + ( 0.43967 -2.58562 -0.14666 ) + ( -0.83819 -0.16946 -3.19368 ) + =================================================== + |S| = 0.49584E+01 + pressure = -.279E+01 au + = -.820E+03 Mbar + = -.820E+05 GPa + = -.809E+09 atm + + + dE/da = -2.64112 + dE/db = -2.58952 + dE/dc = -3.16736 + dE/dalpha = 1.66715 + dE/dbeta = 4.29355 + dE/dgamma = -2.30277 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.221538E+00 + main loop : 0.515416E+01 + epilogue : 0.354168E-01 + total : 0.541112E+01 + cputime/step: 0.128854E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.437677E-01 0.109419E-01 + dot products : 0.291284E+00 0.728210E-01 + geodesic : 0.398481E-01 0.996202E-02 + ffm_dgemm : 0.121131E-01 0.302827E-02 + fmf_dgemm : 0.366418E-01 0.916046E-02 + m_diagonalize : 0.227904E-02 0.569761E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125451E-01 0.313628E-02 + local pseudopotentials : 0.414109E-02 0.103527E-02 + non-local pseudopotentials : 0.481703E+00 0.120426E+00 + hartree potentials : 0.587225E-03 0.146806E-03 + ion-ion interaction : 0.123441E+01 0.308603E+00 + structure factors : 0.286660E-01 0.716650E-02 + phase factors : 0.600815E-04 0.150204E-04 + masking and packing : 0.411990E-01 0.102997E-01 + queue fft : 0.249503E+00 0.623758E-01 + queue fft (serial) : 0.181564E+00 0.453911E-01 + queue fft (message passing): 0.556068E-01 0.139017E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:19:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 8 -192.03604550 -1.5D+00 3.19368 0.58435 0.02695 0.13312 667.4 + + + Restricting large step in mode 64 eval= 2.5D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 3.1D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 66 eval= 3.3D+00 step= 6.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.20 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:19:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.337 -0.180 0.406 > + a2=< -0.108 10.228 0.086 > + a3=< -1.442 -0.003 10.391 > + reciprocal: b1=< 0.983 0.009 0.136 > + b2=< 0.017 0.614 0.003 > + b3=< -0.039 -0.005 0.599 > + lattice: a= 6.352 b= 10.229 c= 10.491 + alpha= 89.459 beta= 94.229 gamma= 92.191 + omega= 679.3 + + density cutoff= 21.000 fft= 14x 24x 24( 1565 waves 1565 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1565 waves 1565 per task) + ewald summation: cut radius= 2.02 and 8 + madelung= 1.61201068 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:19:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1927395194E+03 -0.64208E-04 0.72813E-02 + 20 -0.1927400294E+03 -0.38352E-04 0.22067E-03 + 30 -0.1927402455E+03 -0.16095E-04 0.82965E-04 + 40 -0.1927403731E+03 -0.11457E-04 0.51024E-04 + 50 -0.1927404905E+03 -0.90834E-05 0.70130E-04 + 60 -0.1927405598E+03 -0.58757E-05 0.43350E-04 + 70 -0.1927406338E+03 -0.96435E-05 0.74931E-04 + - 10 steepest descent iterations performed + 80 -0.1927406754E+03 -0.30102E-05 0.36190E-05 + 90 -0.1927406992E+03 -0.20064E-05 0.60458E-05 + 100 -0.1927407165E+03 -0.13775E-05 0.61541E-05 + 110 -0.1927407306E+03 -0.14813E-05 0.84796E-05 + - 10 steepest descent iterations performed + 120 -0.1927407382E+03 -0.69603E-06 0.85857E-06 + 130 -0.1927407468E+03 -0.92612E-06 0.44217E-05 + - 10 steepest descent iterations performed + 140 -0.1927407520E+03 -0.38893E-06 0.89916E-06 + 150 -0.1927407557E+03 -0.52273E-06 0.15913E-05 + - 10 steepest descent iterations performed + 160 -0.1927407590E+03 -0.31063E-06 0.39773E-06 + 170 -0.1927407625E+03 -0.37148E-06 0.17519E-05 + - 10 steepest descent iterations performed + 180 -0.1927407658E+03 -0.23682E-06 0.48716E-06 + 190 -0.1927407679E+03 -0.28946E-06 0.85325E-06 + - 10 steepest descent iterations performed + 200 -0.1927407701E+03 -0.20163E-06 0.26432E-06 + 210 -0.1927407723E+03 -0.21451E-06 0.10771E-05 + - 10 steepest descent iterations performed + 220 -0.1927407744E+03 -0.15749E-06 0.30661E-06 + 230 -0.1927407758E+03 -0.17981E-06 0.53395E-06 + - 10 steepest descent iterations performed + 240 -0.1927407772E+03 -0.13538E-06 0.17818E-06 + 250 -0.1927407786E+03 -0.13375E-06 0.70448E-06 + 260 -0.1927407893E+03 -0.19810E-06 0.49496E-04 + - 10 steepest descent iterations performed + 270 -0.1927407909E+03 -0.50989E-07 0.37426E-06 + 280 -0.1927407910E+03 -0.32982E-08 0.16551E-07 + 290 -0.1927407911E+03 -0.27771E-08 0.10331E-07 + 300 -0.1927407911E+03 -0.17437E-07 0.15438E-06 + - 10 steepest descent iterations performed + 310 -0.1927407912E+03 -0.31183E-08 0.52538E-08 + 320 -0.1927407912E+03 -0.11648E-08 0.42355E-08 + 330 -0.1927407913E+03 -0.58373E-08 0.31863E-07 + - 10 steepest descent iterations performed + 340 -0.1927407913E+03 -0.16313E-08 0.21934E-08 + 350 -0.1927407913E+03 -0.10851E-08 0.43144E-08 + 360 -0.1927407913E+03 -0.33187E-08 0.27204E-07 + - 10 steepest descent iterations performed + 370 -0.1927407914E+03 -0.11158E-08 0.22610E-08 + 380 -0.1927407914E+03 -0.94423E-09 0.24853E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:21:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1927407914E+03 ( -0.91781E+01/ion) + total orbital energy: 0.1676428644E+02 ( 0.34926E+00/electron) + hartree energy : 0.1069131799E+03 ( 0.22274E+01/electron) + exc-corr energy : -0.5831826568E+02 ( -0.12150E+01/electron) + ion-ion energy : -0.1197108392E+03 ( -0.57005E+01/ion) + + kinetic (planewave) : 0.1840129795E+03 ( 0.38336E+01/electron) + V_local (planewave) : -0.3075262245E+03 ( -0.64068E+01/electron) + V_nl (planewave) : 0.1888378682E+01 ( 0.39341E-01/electron) + V_Coul (planewave) : 0.2138263597E+03 ( 0.44547E+01/electron) + V_xc. (planewave) : -0.7543720696E+02 ( -0.15716E+01/electron) + Virial Coefficient : -0.9088961742E+00 + + orbital energies: + 0.6441775E+00 ( 17.529eV) + 0.6323492E+00 ( 17.207eV) + 0.6188297E+00 ( 16.839eV) + 0.5866289E+00 ( 15.963eV) + 0.5410424E+00 ( 14.723eV) + 0.5300125E+00 ( 14.422eV) + 0.5292854E+00 ( 14.403eV) + 0.4904436E+00 ( 13.346eV) + 0.4874299E+00 ( 13.264eV) + 0.4784961E+00 ( 13.021eV) + 0.4596757E+00 ( 12.509eV) + 0.4397198E+00 ( 11.965eV) + 0.4079452E+00 ( 11.101eV) + 0.4052382E+00 ( 11.027eV) + 0.4046702E+00 ( 11.012eV) + 0.3573299E+00 ( 9.724eV) + 0.3536630E+00 ( 9.624eV) + 0.3412754E+00 ( 9.287eV) + 0.3249535E+00 ( 8.843eV) + 0.3047765E+00 ( 8.293eV) + 0.3040901E+00 ( 8.275eV) + 0.2859069E+00 ( 7.780eV) + 0.2414688E+00 ( 6.571eV) + 0.2218601E+00 ( 6.037eV) + 0.2076800E+00 ( 5.651eV) + 0.1867532E+00 ( 5.082eV) + 0.1817502E+00 ( 4.946eV) + 0.1662199E+00 ( 4.523eV) + 0.1501953E+00 ( 4.087eV) + 0.1460077E+00 ( 3.973eV) + 0.1398431E+00 ( 3.805eV) + 0.1278049E+00 ( 3.478eV) + 0.7948490E-01 ( 2.163eV) + 0.5481777E-01 ( 1.492eV) + 0.4745538E-01 ( 1.291eV) + 0.3169448E-01 ( 0.862eV) + -0.1332845E+00 ( -3.627eV) + -0.1425666E+00 ( -3.879eV) + -0.1645958E+00 ( -4.479eV) + -0.2001986E+00 ( -5.448eV) + -0.2160319E+00 ( -5.879eV) + -0.2650011E+00 ( -7.211eV) + -0.2835652E+00 ( -7.716eV) + -0.3101970E+00 ( -8.441eV) + -0.3589435E+00 ( -9.767eV) + -0.3810992E+00 ( -10.370eV) + -0.5250695E+00 ( -14.288eV) + -0.5482792E+00 ( -14.920eV) + + Total PSPW energy : -0.1927407914E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0006, -0.0003, -0.0012 ) au +|mu| = 0.0014 au, 0.0035 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0006, -0.0003, -0.0012 ) au +|mu| = 0.0014 au, 0.0035 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.272996E+01 + main loop : 0.147309E+03 + epilogue : 0.344779E-01 + total : 0.150074E+03 + cputime/step: 0.153607E+00 ( 959 evalulations, 371 linesearches) + + +Time spent doing total step + FFTs : 0.152550E+01 0.159072E-02 + dot products : 0.254115E+02 0.264980E-01 + geodesic : 0.244617E+02 0.255075E-01 + ffm_dgemm : 0.546945E+01 0.570328E-02 + fmf_dgemm : 0.169596E+02 0.176847E-01 + m_diagonalize : 0.400041E+00 0.417144E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.300898E+01 0.313762E-02 + local pseudopotentials : 0.539780E-03 0.562857E-06 + non-local pseudopotentials : 0.295477E+02 0.308110E-01 + hartree potentials : 0.116743E+00 0.121734E-03 + ion-ion interaction : 0.112307E+02 0.117108E-01 + structure factors : 0.879215E+00 0.916803E-03 + phase factors : 0.519753E-04 0.541973E-07 + masking and packing : 0.351591E+01 0.366622E-02 + queue fft : 0.597824E+02 0.623383E-01 + queue fft (serial) : 0.435865E+02 0.454500E-01 + queue fft (message passing): 0.132427E+02 0.138089E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:21:53 2011 <<< + Line search: + step= 0.20 grad=-2.6D+00 hess=-4.9D+00 energy= -192.740791 mode=negative + new step= 0.40 predicted energy= -193.827140 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:21:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.405 -0.189 0.433 > + a2=< -0.113 10.285 0.089 > + a3=< -1.442 0.000 10.442 > + reciprocal: b1=< 0.972 0.010 0.134 > + b2=< 0.018 0.611 0.002 > + b3=< -0.040 -0.006 0.596 > + lattice: a= 6.423 b= 10.286 c= 10.541 + alpha= 89.423 beta= 94.000 gamma= 92.285 + omega= 694.1 + + density cutoff= 21.000 fft= 14x 24x 24( 1600 waves 1600 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1600 waves 1600 per task) + ewald summation: cut radius= 2.04 and 8 + madelung= 1.61569387 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:21:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1933636076E+03 -0.61060E-04 0.65395E-02 + 20 -0.1933639705E+03 -0.19159E-04 0.12521E-03 + 30 -0.1933640567E+03 -0.44563E-05 0.23381E-04 + 40 -0.1933640794E+03 -0.13137E-05 0.54941E-05 + 50 -0.1933640917E+03 -0.10769E-05 0.39460E-05 + 60 -0.1933640983E+03 -0.30812E-06 0.22416E-05 + 70 -0.1933640994E+03 -0.38598E-07 0.18369E-06 + 80 -0.1933640996E+03 -0.49558E-08 0.16630E-07 + 90 -0.1933640996E+03 -0.12662E-08 0.23517E-08 + 100 -0.1933640996E+03 -0.86881E-09 0.12614E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:22:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1933640996E+03 ( -0.92078E+01/ion) + total orbital energy: 0.1561681476E+02 ( 0.32535E+00/electron) + hartree energy : 0.1069931462E+03 ( 0.22290E+01/electron) + exc-corr energy : -0.5811439286E+02 ( -0.12107E+01/electron) + ion-ion energy : -0.1190498310E+03 ( -0.56690E+01/ion) + + kinetic (planewave) : 0.1829116920E+03 ( 0.38107E+01/electron) + V_local (planewave) : -0.3077450324E+03 ( -0.64114E+01/electron) + V_nl (planewave) : 0.1640318344E+01 ( 0.34173E-01/electron) + V_Coul (planewave) : 0.2139862925E+03 ( 0.44580E+01/electron) + V_xc. (planewave) : -0.7517645570E+02 ( -0.15662E+01/electron) + Virial Coefficient : -0.9146210142E+00 + + orbital energies: + 0.6256135E+00 ( 17.024eV) + 0.6174740E+00 ( 16.802eV) + 0.6040343E+00 ( 16.437eV) + 0.5712967E+00 ( 15.546eV) + 0.5269854E+00 ( 14.340eV) + 0.5154748E+00 ( 14.027eV) + 0.5154058E+00 ( 14.025eV) + 0.4769874E+00 ( 12.980eV) + 0.4738320E+00 ( 12.894eV) + 0.4652068E+00 ( 12.659eV) + 0.4462418E+00 ( 12.143eV) + 0.4259893E+00 ( 11.592eV) + 0.3945479E+00 ( 10.736eV) + 0.3918776E+00 ( 10.664eV) + 0.3918549E+00 ( 10.663eV) + 0.3426681E+00 ( 9.325eV) + 0.3389342E+00 ( 9.223eV) + 0.3273139E+00 ( 8.907eV) + 0.3136677E+00 ( 8.535eV) + 0.2897053E+00 ( 7.883eV) + 0.2893338E+00 ( 7.873eV) + 0.2749965E+00 ( 7.483eV) + 0.2322930E+00 ( 6.321eV) + 0.2080370E+00 ( 5.661eV) + 0.1966671E+00 ( 5.352eV) + 0.1801435E+00 ( 4.902eV) + 0.1722618E+00 ( 4.688eV) + 0.1579128E+00 ( 4.297eV) + 0.1417520E+00 ( 3.857eV) + 0.1378539E+00 ( 3.751eV) + 0.1335135E+00 ( 3.633eV) + 0.1201998E+00 ( 3.271eV) + 0.7104798E-01 ( 1.933eV) + 0.4541910E-01 ( 1.236eV) + 0.3958707E-01 ( 1.077eV) + 0.2256797E-01 ( 0.614eV) + -0.1473354E+00 ( -4.009eV) + -0.1564577E+00 ( -4.257eV) + -0.1786184E+00 ( -4.860eV) + -0.2100458E+00 ( -5.716eV) + -0.2304907E+00 ( -6.272eV) + -0.2784198E+00 ( -7.576eV) + -0.2957700E+00 ( -8.048eV) + -0.3224848E+00 ( -8.775eV) + -0.3729512E+00 ( -10.149eV) + -0.3919108E+00 ( -10.665eV) + -0.5316967E+00 ( -14.468eV) + -0.5541095E+00 ( -15.078eV) + + Total PSPW energy : -0.1933640996E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0003, -0.0001, -0.0006 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, -0.0001, -0.0006 ) au +|mu| = 0.0007 au, 0.0017 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273099E+01 + main loop : 0.340470E+02 + epilogue : 0.346432E-01 + total : 0.368126E+02 + cputime/step: 0.162128E+00 ( 210 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.335422E+00 0.159725E-02 + dot products : 0.566330E+01 0.269681E-01 + geodesic : 0.624007E+01 0.297146E-01 + ffm_dgemm : 0.101680E+01 0.484189E-02 + fmf_dgemm : 0.422694E+01 0.201283E-01 + m_diagonalize : 0.987859E-01 0.470409E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.658797E+00 0.313713E-02 + local pseudopotentials : 0.555038E-03 0.264304E-05 + non-local pseudopotentials : 0.691907E+01 0.329479E-01 + hartree potentials : 0.295146E-01 0.140545E-03 + ion-ion interaction : 0.295680E+01 0.140800E-01 + structure factors : 0.218934E+00 0.104254E-02 + phase factors : 0.629425E-04 0.299726E-06 + masking and packing : 0.786667E+00 0.374603E-02 + queue fft : 0.131023E+02 0.623921E-01 + queue fft (serial) : 0.954720E+01 0.454629E-01 + queue fft (message passing): 0.290994E+01 0.138569E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:22:30 2011 <<< + + -------- + Step 9 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.09443981 5.12254758 3.18864814 + 2 Si 14.0000 3.75512241 4.97276478 7.77461929 + 3 Si 14.0000 1.06049960 8.55013454 3.22017418 + 4 Si 14.0000 3.78906262 1.54517783 7.74309325 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.66668229 8.47569376 10.73158289 + 7 Mg 12.0000 3.18287993 1.61961860 0.23168454 + 8 O 8.0000 1.01112517 8.54389682 1.38838086 + 9 O 8.0000 3.83843704 1.55141555 9.57488657 + 10 O 8.0000 4.22642565 6.73207073 1.53665125 + 11 O 8.0000 0.62313657 3.36324164 9.42661618 + 12 O 8.0000 1.04182950 5.11722161 1.35822491 + 13 O 8.0000 3.80773271 4.97809075 9.60504252 + 14 O 8.0000 -0.47984606 9.54765289 3.72607615 + 15 O 8.0000 5.32940827 0.54765948 7.23719128 + 16 O 8.0000 2.72483629 9.26985851 3.95445725 + 17 O 8.0000 2.12472592 0.82545386 7.00881018 + 18 O 8.0000 0.97741029 6.84373364 3.80260892 + 19 O 8.0000 3.87215192 3.25157873 7.16065851 + 20 H 1.0000 4.23676841 6.74435056 2.49023592 + 21 H 1.0000 0.61279380 3.35096180 8.47303151 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.405 -0.189 0.433 > + a2=< -0.113 10.285 0.089 > + a3=< -1.442 0.000 10.442 > + a= 6.423 b= 10.286 c= 10.541 + alpha= 89.423 beta= 94.000 gamma= 92.285 + omega= 694.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.972 0.010 0.134 > + b2=< 0.018 0.611 0.002 > + b3=< -0.040 -0.006 0.596 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:22:30 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.405 -0.189 0.433 > + a2=< -0.113 10.285 0.089 > + a3=< -1.442 0.000 10.442 > + reciprocal: b1=< 0.972 0.010 0.134 > + b2=< 0.018 0.611 0.002 > + b3=< -0.040 -0.006 0.596 > + lattice: a= 6.423 b= 10.286 c= 10.541 + alpha= 89.423 beta= 94.000 gamma= 92.285 + omega= 694.1 + + density cutoff= 21.000 fft= 14x 24x 24( 1600 waves 1600 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1600 waves 1600 per task) + ewald summation: cut radius= 2.04 and 8 + madelung= 1.61569387 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:22:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1933640996E+03 -0.50444E-09 0.52994E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:22:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1933640996E+03 ( -0.92078E+01/ion) + total orbital energy: 0.1561681473E+02 ( 0.32535E+00/electron) + hartree energy : 0.1069931462E+03 ( 0.22290E+01/electron) + exc-corr energy : -0.5811439293E+02 ( -0.12107E+01/electron) + ion-ion energy : -0.1190498310E+03 ( -0.56690E+01/ion) + + kinetic (planewave) : 0.1829116926E+03 ( 0.38107E+01/electron) + V_local (planewave) : -0.3077450325E+03 ( -0.64114E+01/electron) + V_nl (planewave) : 0.1640317961E+01 ( 0.34173E-01/electron) + V_Coul (planewave) : 0.2139862925E+03 ( 0.44580E+01/electron) + V_xc. (planewave) : -0.7517645580E+02 ( -0.15662E+01/electron) + Virial Coefficient : -0.9146210146E+00 + + orbital energies: + 0.6256135E+00 ( 17.024eV) + 0.6174740E+00 ( 16.802eV) + 0.6040343E+00 ( 16.437eV) + 0.5712967E+00 ( 15.546eV) + 0.5269854E+00 ( 14.340eV) + 0.5154749E+00 ( 14.027eV) + 0.5154058E+00 ( 14.025eV) + 0.4769874E+00 ( 12.980eV) + 0.4738320E+00 ( 12.894eV) + 0.4652068E+00 ( 12.659eV) + 0.4462418E+00 ( 12.143eV) + 0.4259893E+00 ( 11.592eV) + 0.3945479E+00 ( 10.736eV) + 0.3918776E+00 ( 10.664eV) + 0.3918550E+00 ( 10.663eV) + 0.3426681E+00 ( 9.325eV) + 0.3389342E+00 ( 9.223eV) + 0.3273139E+00 ( 8.907eV) + 0.3136677E+00 ( 8.535eV) + 0.2897053E+00 ( 7.883eV) + 0.2893338E+00 ( 7.873eV) + 0.2749965E+00 ( 7.483eV) + 0.2322930E+00 ( 6.321eV) + 0.2080370E+00 ( 5.661eV) + 0.1966671E+00 ( 5.352eV) + 0.1801435E+00 ( 4.902eV) + 0.1722618E+00 ( 4.688eV) + 0.1579128E+00 ( 4.297eV) + 0.1417520E+00 ( 3.857eV) + 0.1378539E+00 ( 3.751eV) + 0.1335134E+00 ( 3.633eV) + 0.1201998E+00 ( 3.271eV) + 0.7104798E-01 ( 1.933eV) + 0.4541909E-01 ( 1.236eV) + 0.3958707E-01 ( 1.077eV) + 0.2256796E-01 ( 0.614eV) + -0.1473353E+00 ( -4.009eV) + -0.1564577E+00 ( -4.257eV) + -0.1786185E+00 ( -4.860eV) + -0.2100457E+00 ( -5.716eV) + -0.2304907E+00 ( -6.272eV) + -0.2784198E+00 ( -7.576eV) + -0.2957700E+00 ( -8.048eV) + -0.3224848E+00 ( -8.775eV) + -0.3729512E+00 ( -10.149eV) + -0.3919108E+00 ( -10.665eV) + -0.5316967E+00 ( -14.468eV) + -0.5541095E+00 ( -15.078eV) + + Total PSPW energy : -0.1933640996E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0003, -0.0001, -0.0006 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0003, -0.0001, -0.0006 ) au +|mu| = 0.0007 au, 0.0017 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.31325 0.25691 0.02236 ) + ( 0.40885 -2.39605 -0.13174 ) + ( -0.79298 -0.15193 -2.99351 ) + =================================================== + |S| = 0.45778E+01 + pressure = -.257E+01 au + = -.755E+03 Mbar + = -.755E+05 GPa + = -.746E+09 atm + + + dE/da = -2.37245 + dE/db = -2.39996 + dE/dc = -2.96841 + dE/dalpha = 1.51020 + dE/dbeta = 4.10082 + dE/dgamma = -2.16926 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.221941E+00 + main loop : 0.518811E+01 + epilogue : 0.345938E-01 + total : 0.544465E+01 + cputime/step: 0.129703E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.442441E-01 0.110610E-01 + dot products : 0.311098E+00 0.777745E-01 + geodesic : 0.410907E-01 0.102727E-01 + ffm_dgemm : 0.125601E-01 0.314003E-02 + fmf_dgemm : 0.377114E-01 0.942785E-02 + m_diagonalize : 0.226188E-02 0.565469E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125871E-01 0.314677E-02 + local pseudopotentials : 0.425506E-02 0.106376E-02 + non-local pseudopotentials : 0.512357E+00 0.128089E+00 + hartree potentials : 0.598669E-03 0.149667E-03 + ion-ion interaction : 0.123566E+01 0.308916E+00 + structure factors : 0.300267E-01 0.750667E-02 + phase factors : 0.600815E-04 0.150204E-04 + masking and packing : 0.416691E-01 0.104173E-01 + queue fft : 0.249964E+00 0.624910E-01 + queue fft (serial) : 0.181728E+00 0.454321E-01 + queue fft (message passing): 0.556209E-01 0.139052E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:22:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 9 -193.36409959 -1.3D+00 2.99351 0.53950 0.02506 0.13726 859.8 + + + Restricting large step in mode 64 eval= 2.4D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 2.8D+00 step= 9.3D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 3.0D+00 step= 8.9D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:22:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.468 -0.200 0.466 > + a2=< -0.120 10.352 0.093 > + a3=< -1.443 0.003 10.523 > + reciprocal: b1=< 0.962 0.010 0.132 > + b2=< 0.019 0.607 0.002 > + b3=< -0.043 -0.006 0.591 > + lattice: a= 6.488 b= 10.353 c= 10.621 + alpha= 89.384 beta= 93.689 gamma= 92.395 + omega= 711.3 + + density cutoff= 21.000 fft= 14x 24x 24( 1639 waves 1639 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1639 waves 1639 per task) + ewald summation: cut radius= 2.07 and 8 + madelung= 1.61748711 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:22:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1940845317E+03 -0.68720E-04 0.75358E-02 + 20 -0.1940850549E+03 -0.37819E-04 0.25195E-03 + 30 -0.1940852706E+03 -0.14757E-04 0.88187E-04 + 40 -0.1940853606E+03 -0.65849E-05 0.28696E-04 + 50 -0.1940854153E+03 -0.32886E-05 0.17571E-04 + 60 -0.1940854291E+03 -0.44434E-06 0.32006E-05 + 70 -0.1940854306E+03 -0.48133E-07 0.21590E-06 + 80 -0.1940854308E+03 -0.12822E-07 0.48782E-07 + 90 -0.1940854309E+03 -0.84661E-08 0.59999E-07 + 100 -0.1940854310E+03 -0.19152E-08 0.57899E-08 + 110 -0.1940854310E+03 -0.82365E-09 0.13717E-08 + 120 -0.1940854310E+03 -0.73140E-09 0.76813E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:23:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1940854310E+03 ( -0.92422E+01/ion) + total orbital energy: 0.1438998613E+02 ( 0.29979E+00/electron) + hartree energy : 0.1072456529E+03 ( 0.22343E+01/electron) + exc-corr energy : -0.5788309943E+02 ( -0.12059E+01/electron) + ion-ion energy : -0.1182263087E+03 ( -0.56298E+01/ion) + + kinetic (planewave) : 0.1816317531E+03 ( 0.37840E+01/electron) + V_local (planewave) : -0.3082386995E+03 ( -0.64216E+01/electron) + V_nl (planewave) : 0.1385270688E+01 ( 0.28860E-01/electron) + V_Coul (planewave) : 0.2144913057E+03 ( 0.44686E+01/electron) + V_xc. (planewave) : -0.7487964382E+02 ( -0.15600E+01/electron) + Virial Coefficient : -0.9207738411E+00 + + orbital energies: + 0.6072677E+00 ( 16.525eV) + 0.6002050E+00 ( 16.333eV) + 0.5878284E+00 ( 15.996eV) + 0.5551503E+00 ( 15.107eV) + 0.5126332E+00 ( 13.950eV) + 0.5017784E+00 ( 13.654eV) + 0.4993131E+00 ( 13.587eV) + 0.4626385E+00 ( 12.589eV) + 0.4596412E+00 ( 12.508eV) + 0.4509807E+00 ( 12.272eV) + 0.4325707E+00 ( 11.771eV) + 0.4104866E+00 ( 11.170eV) + 0.3802936E+00 ( 10.348eV) + 0.3787072E+00 ( 10.305eV) + 0.3773774E+00 ( 10.269eV) + 0.3282935E+00 ( 8.933eV) + 0.3230235E+00 ( 8.790eV) + 0.3103534E+00 ( 8.445eV) + 0.3017385E+00 ( 8.211eV) + 0.2761304E+00 ( 7.514eV) + 0.2716537E+00 ( 7.392eV) + 0.2611523E+00 ( 7.106eV) + 0.2229011E+00 ( 6.065eV) + 0.1920323E+00 ( 5.226eV) + 0.1852250E+00 ( 5.040eV) + 0.1738092E+00 ( 4.730eV) + 0.1622265E+00 ( 4.414eV) + 0.1482642E+00 ( 4.035eV) + 0.1323604E+00 ( 3.602eV) + 0.1277051E+00 ( 3.475eV) + 0.1264244E+00 ( 3.440eV) + 0.1125660E+00 ( 3.063eV) + 0.6215284E-01 ( 1.691eV) + 0.3732864E-01 ( 1.016eV) + 0.3225380E-01 ( 0.878eV) + 0.1396237E-01 ( 0.380eV) + -0.1627581E+00 ( -4.429eV) + -0.1709872E+00 ( -4.653eV) + -0.1929310E+00 ( -5.250eV) + -0.2207937E+00 ( -6.008eV) + -0.2467506E+00 ( -6.714eV) + -0.2931260E+00 ( -7.976eV) + -0.3096942E+00 ( -8.427eV) + -0.3353831E+00 ( -9.126eV) + -0.3873388E+00 ( -10.540eV) + -0.4036164E+00 ( -10.983eV) + -0.5393137E+00 ( -14.676eV) + -0.5607433E+00 ( -15.259eV) + + Total PSPW energy : -0.1940854310E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0001, 0.0000, -0.0001 ) au +|mu| = 0.0002 au, 0.0004 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0001, 0.0000, -0.0001 ) au +|mu| = 0.0002 au, 0.0004 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.272852E+01 + main loop : 0.426340E+02 + epilogue : 0.344739E-01 + total : 0.453970E+02 + cputime/step: 0.166539E+00 ( 256 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.409149E+00 0.159824E-02 + dot products : 0.763349E+01 0.298183E-01 + geodesic : 0.852990E+01 0.333199E-01 + ffm_dgemm : 0.128318E+01 0.501241E-02 + fmf_dgemm : 0.524556E+01 0.204905E-01 + m_diagonalize : 0.120472E+00 0.470595E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.803319E+00 0.313797E-02 + local pseudopotentials : 0.579119E-03 0.226218E-05 + non-local pseudopotentials : 0.867156E+01 0.338733E-01 + hartree potentials : 0.366569E-01 0.143191E-03 + ion-ion interaction : 0.354867E+01 0.138620E-01 + structure factors : 0.270715E+00 0.105748E-02 + phase factors : 0.498295E-04 0.194646E-06 + masking and packing : 0.967885E+00 0.378080E-02 + queue fft : 0.158947E+02 0.620887E-01 + queue fft (serial) : 0.116266E+02 0.454165E-01 + queue fft (message passing): 0.347856E+01 0.135881E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:23:21 2011 <<< + Line search: + step= 0.24 grad=-2.5D+00 hess=-2.5D+00 energy= -194.085431 mode=negative + new step= 0.48 predicted energy= -195.085086 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:23:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.531 -0.212 0.499 > + a2=< -0.126 10.419 0.097 > + a3=< -1.443 0.006 10.604 > + reciprocal: b1=< 0.953 0.010 0.130 > + b2=< 0.019 0.603 0.002 > + b3=< -0.045 -0.006 0.586 > + lattice: a= 6.553 b= 10.420 c= 10.702 + alpha= 89.346 beta= 93.385 gamma= 92.503 + omega= 728.8 + + density cutoff= 21.000 fft= 14x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.09 and 8 + madelung= 1.61925883 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:23:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1947899399E+03 -0.60069E-04 0.75328E-02 + 20 -0.1947905363E+03 -0.54142E-04 0.32250E-03 + 30 -0.1947907651E+03 -0.10714E-04 0.85559E-04 + 40 -0.1947908525E+03 -0.68849E-05 0.27247E-04 + 50 -0.1947908964E+03 -0.23145E-05 0.13901E-04 + 60 -0.1947909052E+03 -0.28542E-06 0.12947E-05 + 70 -0.1947909062E+03 -0.24791E-07 0.67679E-07 + 80 -0.1947909062E+03 -0.33907E-08 0.71288E-08 + 90 -0.1947909063E+03 -0.16580E-08 0.57093E-08 + 100 -0.1947909063E+03 -0.54335E-09 0.52285E-08 + 110 -0.1947909063E+03 -0.56045E-09 0.12542E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:24:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1947909063E+03 ( -0.92758E+01/ion) + total orbital energy: 0.1321254902E+02 ( 0.27526E+00/electron) + hartree energy : 0.1075206017E+03 ( 0.22400E+01/electron) + exc-corr energy : -0.5766002879E+02 ( -0.12013E+01/electron) + ion-ion energy : -0.1174161568E+03 ( -0.55912E+01/ion) + + kinetic (planewave) : 0.1804112702E+03 ( 0.37586E+01/electron) + V_local (planewave) : -0.3087738639E+03 ( -0.64328E+01/electron) + V_nl (planewave) : 0.1127271236E+01 ( 0.23485E-01/electron) + V_Coul (planewave) : 0.2150412034E+03 ( 0.44800E+01/electron) + V_xc. (planewave) : -0.7459333199E+02 ( -0.15540E+01/electron) + Virial Coefficient : -0.9267642814E+00 + + orbital energies: + 0.5894237E+00 ( 16.039eV) + 0.5828744E+00 ( 15.861eV) + 0.5707653E+00 ( 15.531eV) + 0.5391355E+00 ( 14.671eV) + 0.4995666E+00 ( 13.594eV) + 0.4887623E+00 ( 13.300eV) + 0.4832906E+00 ( 13.151eV) + 0.4500892E+00 ( 12.248eV) + 0.4458938E+00 ( 12.133eV) + 0.4371431E+00 ( 11.895eV) + 0.4196251E+00 ( 11.419eV) + 0.3961821E+00 ( 10.781eV) + 0.3672630E+00 ( 9.994eV) + 0.3663233E+00 ( 9.968eV) + 0.3628322E+00 ( 9.873eV) + 0.3170071E+00 ( 8.626eV) + 0.3085344E+00 ( 8.396eV) + 0.2928529E+00 ( 7.969eV) + 0.2907097E+00 ( 7.911eV) + 0.2664462E+00 ( 7.250eV) + 0.2547895E+00 ( 6.933eV) + 0.2458580E+00 ( 6.690eV) + 0.2134372E+00 ( 5.808eV) + 0.1771055E+00 ( 4.819eV) + 0.1740234E+00 ( 4.735eV) + 0.1667693E+00 ( 4.538eV) + 0.1522910E+00 ( 4.144eV) + 0.1388672E+00 ( 3.779eV) + 0.1236999E+00 ( 3.366eV) + 0.1182257E+00 ( 3.217eV) + 0.1170398E+00 ( 3.185eV) + 0.1052292E+00 ( 2.863eV) + 0.5424704E-01 ( 1.476eV) + 0.2904648E-01 ( 0.790eV) + 0.2568466E-01 ( 0.699eV) + 0.5444324E-02 ( 0.148eV) + -0.1771730E+00 ( -4.821eV) + -0.1849173E+00 ( -5.032eV) + -0.2065015E+00 ( -5.619eV) + -0.2309379E+00 ( -6.284eV) + -0.2622495E+00 ( -7.136eV) + -0.3071817E+00 ( -8.359eV) + -0.3235952E+00 ( -8.806eV) + -0.3480193E+00 ( -9.470eV) + -0.4008345E+00 ( -10.907eV) + -0.4149548E+00 ( -11.292eV) + -0.5467173E+00 ( -14.877eV) + -0.5671220E+00 ( -15.432eV) + + Total PSPW energy : -0.1947909063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0001 au, 0.0001 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0001 au, 0.0001 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.273146E+01 + main loop : 0.393585E+02 + epilogue : 0.342090E-01 + total : 0.421242E+02 + cputime/step: 0.169649E+00 ( 232 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.370841E+00 0.159845E-02 + dot products : 0.716273E+01 0.308738E-01 + geodesic : 0.806811E+01 0.347763E-01 + ffm_dgemm : 0.119557E+01 0.515331E-02 + fmf_dgemm : 0.495260E+01 0.213474E-01 + m_diagonalize : 0.110204E+00 0.475017E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.727431E+00 0.313548E-02 + local pseudopotentials : 0.600100E-03 0.258664E-05 + non-local pseudopotentials : 0.809019E+01 0.348715E-01 + hartree potentials : 0.335650E-01 0.144677E-03 + ion-ion interaction : 0.325390E+01 0.140254E-01 + structure factors : 0.256162E+00 0.110415E-02 + phase factors : 0.600815E-04 0.258972E-06 + masking and packing : 0.886758E+00 0.382223E-02 + queue fft : 0.145035E+02 0.625149E-01 + queue fft (serial) : 0.105545E+02 0.454936E-01 + queue fft (message passing): 0.323306E+01 0.139356E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:24:03 2011 <<< + + -------- + Step 10 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.11839430 5.18636894 3.25583219 + 2 Si 14.0000 3.84268874 5.02723407 7.94328251 + 3 Si 14.0000 1.08019529 8.65864328 3.28992816 + 4 Si 14.0000 3.88088775 1.55495973 7.90918654 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.71758189 8.58278005 10.93309257 + 7 Mg 12.0000 3.24350115 1.63082296 0.26602214 + 8 O 8.0000 1.02514792 8.65212892 1.42689441 + 9 O 8.0000 3.93593512 1.56147409 9.77222030 + 10 O 8.0000 4.30516932 6.80676447 1.60604388 + 11 O 8.0000 0.65591371 3.40683854 9.59307082 + 12 O 8.0000 1.06005081 5.18078851 1.39416235 + 13 O 8.0000 3.90103223 5.03281450 9.80495235 + 14 O 8.0000 -0.48980811 9.67402329 3.79082057 + 15 O 8.0000 5.45089114 0.53957972 7.40829413 + 16 O 8.0000 2.77794796 9.38268894 4.05238215 + 17 O 8.0000 2.18313507 0.83091407 7.14673255 + 18 O 8.0000 0.99882768 6.93042016 3.88021290 + 19 O 8.0000 3.96225536 3.28318285 7.31890180 + 20 H 1.0000 4.31815751 6.81935358 2.57575617 + 21 H 1.0000 0.64292553 3.39424943 8.62335853 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.531 -0.212 0.499 > + a2=< -0.126 10.419 0.097 > + a3=< -1.443 0.006 10.604 > + a= 6.553 b= 10.420 c= 10.702 + alpha= 89.346 beta= 93.385 gamma= 92.503 + omega= 728.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.953 0.010 0.130 > + b2=< 0.019 0.603 0.002 > + b3=< -0.045 -0.006 0.586 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:24:03 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.531 -0.212 0.499 > + a2=< -0.126 10.419 0.097 > + a3=< -1.443 0.006 10.604 > + reciprocal: b1=< 0.953 0.010 0.130 > + b2=< 0.019 0.603 0.002 > + b3=< -0.045 -0.006 0.586 > + lattice: a= 6.553 b= 10.420 c= 10.702 + alpha= 89.346 beta= 93.385 gamma= 92.503 + omega= 728.8 + + density cutoff= 21.000 fft= 14x 24x 24( 1681 waves 1681 per task) + wavefnc cutoff= 21.000 fft= 14x 24x 24( 1681 waves 1681 per task) + ewald summation: cut radius= 2.09 and 8 + madelung= 1.61925883 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:24:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1947909063E+03 -0.26091E-09 0.20748E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:24:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1947909063E+03 ( -0.92758E+01/ion) + total orbital energy: 0.1321254908E+02 ( 0.27526E+00/electron) + hartree energy : 0.1075206018E+03 ( 0.22400E+01/electron) + exc-corr energy : -0.5766002881E+02 ( -0.12013E+01/electron) + ion-ion energy : -0.1174161568E+03 ( -0.55912E+01/ion) + + kinetic (planewave) : 0.1804112701E+03 ( 0.37586E+01/electron) + V_local (planewave) : -0.3087738636E+03 ( -0.64328E+01/electron) + V_nl (planewave) : 0.1127271015E+01 ( 0.23485E-01/electron) + V_Coul (planewave) : 0.2150412036E+03 ( 0.44800E+01/electron) + V_xc. (planewave) : -0.7459333202E+02 ( -0.15540E+01/electron) + Virial Coefficient : -0.9267642810E+00 + + orbital energies: + 0.5894236E+00 ( 16.039eV) + 0.5828744E+00 ( 15.861eV) + 0.5707653E+00 ( 15.531eV) + 0.5391355E+00 ( 14.671eV) + 0.4995666E+00 ( 13.594eV) + 0.4887623E+00 ( 13.300eV) + 0.4832906E+00 ( 13.151eV) + 0.4500892E+00 ( 12.248eV) + 0.4458938E+00 ( 12.133eV) + 0.4371431E+00 ( 11.895eV) + 0.4196251E+00 ( 11.419eV) + 0.3961821E+00 ( 10.781eV) + 0.3672630E+00 ( 9.994eV) + 0.3663233E+00 ( 9.968eV) + 0.3628322E+00 ( 9.873eV) + 0.3170071E+00 ( 8.626eV) + 0.3085344E+00 ( 8.396eV) + 0.2928529E+00 ( 7.969eV) + 0.2907097E+00 ( 7.911eV) + 0.2664462E+00 ( 7.250eV) + 0.2547895E+00 ( 6.933eV) + 0.2458580E+00 ( 6.690eV) + 0.2134372E+00 ( 5.808eV) + 0.1771055E+00 ( 4.819eV) + 0.1740234E+00 ( 4.735eV) + 0.1667693E+00 ( 4.538eV) + 0.1522910E+00 ( 4.144eV) + 0.1388672E+00 ( 3.779eV) + 0.1236999E+00 ( 3.366eV) + 0.1182257E+00 ( 3.217eV) + 0.1170398E+00 ( 3.185eV) + 0.1052292E+00 ( 2.863eV) + 0.5424704E-01 ( 1.476eV) + 0.2904648E-01 ( 0.790eV) + 0.2568466E-01 ( 0.699eV) + 0.5444325E-02 ( 0.148eV) + -0.1771730E+00 ( -4.821eV) + -0.1849173E+00 ( -5.032eV) + -0.2065015E+00 ( -5.619eV) + -0.2309379E+00 ( -6.284eV) + -0.2622495E+00 ( -7.136eV) + -0.3071817E+00 ( -8.359eV) + -0.3235952E+00 ( -8.806eV) + -0.3480193E+00 ( -9.470eV) + -0.4008345E+00 ( -10.907eV) + -0.4149548E+00 ( -11.292eV) + -0.5467173E+00 ( -14.877eV) + -0.5671220E+00 ( -15.432eV) + + Total PSPW energy : -0.1947909063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0001 au, 0.0001 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0001 au, 0.0001 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -2.05412 0.24929 0.02290 ) + ( 0.39271 -2.20101 -0.13128 ) + ( -0.72105 -0.14820 -2.72464 ) + =================================================== + |S| = 0.41549E+01 + pressure = -.233E+01 au + = -.685E+03 Mbar + = -.685E+05 GPa + = -.676E+09 atm + + + dE/da = -2.11464 + dE/db = -2.20515 + dE/dc = -2.70290 + dE/dalpha = 1.50765 + dE/dbeta = 3.70821 + dE/dgamma = -2.12231 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.221320E+00 + main loop : 0.522264E+01 + epilogue : 0.346231E-01 + total : 0.547858E+01 + cputime/step: 0.130566E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.437882E-01 0.109470E-01 + dot products : 0.335782E+00 0.839456E-01 + geodesic : 0.432553E-01 0.108138E-01 + ffm_dgemm : 0.136499E-01 0.341249E-02 + fmf_dgemm : 0.397589E-01 0.993973E-02 + m_diagonalize : 0.242376E-02 0.605941E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125430E-01 0.313574E-02 + local pseudopotentials : 0.451612E-02 0.112903E-02 + non-local pseudopotentials : 0.542857E+00 0.135714E+00 + hartree potentials : 0.617266E-03 0.154316E-03 + ion-ion interaction : 0.123665E+01 0.309164E+00 + structure factors : 0.313592E-01 0.783980E-02 + phase factors : 0.629425E-04 0.157356E-04 + masking and packing : 0.413325E-01 0.103331E-01 + queue fft : 0.251147E+00 0.627868E-01 + queue fft (serial) : 0.182127E+00 0.455316E-01 + queue fft (message passing): 0.567248E-01 0.141812E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:24:08 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 10 -194.79090628 -1.4D+00 2.72464 0.48966 0.03009 0.16217 952.8 + + + Restricting large step in mode 64 eval= 2.2D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 2.5D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 66 eval= 2.8D+00 step= 6.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.22 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:24:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 14x 24x 24 --> 16x 24x 24 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.599 -0.222 0.529 > + a2=< -0.132 10.477 0.100 > + a3=< -1.444 0.009 10.671 > + reciprocal: b1=< 0.942 0.011 0.127 > + b2=< 0.020 0.600 0.002 > + b3=< -0.047 -0.006 0.582 > + lattice: a= 6.624 b= 10.479 c= 10.769 + alpha= 89.312 beta= 93.119 gamma= 92.595 + omega= 745.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1712 waves 1712 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1712 waves 1712 per task) + ewald summation: cut radius= 2.11 and 8 + madelung= 1.62216557 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:24:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1953754854E+03 -0.60431E-04 0.63804E-02 + 20 -0.1953760162E+03 -0.43652E-04 0.27958E-03 + 30 -0.1953762198E+03 -0.99651E-05 0.99458E-04 + 40 -0.1953762822E+03 -0.38516E-05 0.22239E-04 + 50 -0.1953763052E+03 -0.14292E-05 0.58263E-05 + 60 -0.1953763122E+03 -0.27356E-06 0.14761E-05 + 70 -0.1953763131E+03 -0.31958E-07 0.90291E-07 + 80 -0.1953763133E+03 -0.70204E-08 0.24854E-07 + 90 -0.1953763133E+03 -0.32393E-08 0.12362E-07 + 100 -0.1953763133E+03 -0.12759E-08 0.74254E-08 + 110 -0.1953763133E+03 -0.82798E-09 0.46807E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:24:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1953763133E+03 ( -0.93036E+01/ion) + total orbital energy: 0.1208161310E+02 ( 0.25170E+00/electron) + hartree energy : 0.1076318665E+03 ( 0.22423E+01/electron) + exc-corr energy : -0.5744934187E+02 ( -0.11969E+01/electron) + ion-ion energy : -0.1166997051E+03 ( -0.55571E+01/ion) + + kinetic (planewave) : 0.1792050199E+03 ( 0.37334E+01/electron) + V_local (planewave) : -0.3090135526E+03 ( -0.64378E+01/electron) + V_nl (planewave) : 0.9493999245E+00 ( 0.19779E-01/electron) + V_Coul (planewave) : 0.2152637329E+03 ( 0.44847E+01/electron) + V_xc. (planewave) : -0.7432298703E+02 ( -0.15484E+01/electron) + Virial Coefficient : -0.9325821726E+00 + + orbital energies: + 0.5730503E+00 ( 15.594eV) + 0.5670935E+00 ( 15.432eV) + 0.5550927E+00 ( 15.105eV) + 0.5235492E+00 ( 14.247eV) + 0.4861101E+00 ( 13.228eV) + 0.4749546E+00 ( 12.924eV) + 0.4686491E+00 ( 12.753eV) + 0.4390339E+00 ( 11.947eV) + 0.4330278E+00 ( 11.783eV) + 0.4244155E+00 ( 11.549eV) + 0.4070609E+00 ( 11.077eV) + 0.3836357E+00 ( 10.439eV) + 0.3551864E+00 ( 9.665eV) + 0.3549313E+00 ( 9.658eV) + 0.3505775E+00 ( 9.540eV) + 0.3062726E+00 ( 8.334eV) + 0.2952033E+00 ( 8.033eV) + 0.2795649E+00 ( 7.607eV) + 0.2755886E+00 ( 7.499eV) + 0.2564165E+00 ( 6.978eV) + 0.2395984E+00 ( 6.520eV) + 0.2308567E+00 ( 6.282eV) + 0.2019027E+00 ( 5.494eV) + 0.1658754E+00 ( 4.514eV) + 0.1636570E+00 ( 4.453eV) + 0.1601576E+00 ( 4.358eV) + 0.1422786E+00 ( 3.872eV) + 0.1293577E+00 ( 3.520eV) + 0.1167874E+00 ( 3.178eV) + 0.1101638E+00 ( 2.998eV) + 0.1069285E+00 ( 2.910eV) + 0.9673929E-01 ( 2.632eV) + 0.4575689E-01 ( 1.245eV) + 0.2042155E-01 ( 0.556eV) + 0.1791604E-01 ( 0.488eV) + -0.3162794E-02 ( -0.086eV) + -0.1920381E+00 ( -5.226eV) + -0.1984807E+00 ( -5.401eV) + -0.2193166E+00 ( -5.968eV) + -0.2420570E+00 ( -6.587eV) + -0.2764811E+00 ( -7.523eV) + -0.3202249E+00 ( -8.714eV) + -0.3368932E+00 ( -9.167eV) + -0.3603906E+00 ( -9.807eV) + -0.4140518E+00 ( -11.267eV) + -0.4261843E+00 ( -11.597eV) + -0.5540285E+00 ( -15.076eV) + -0.5736957E+00 ( -15.611eV) + + Total PSPW energy : -0.1953763133E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306991E+01 + main loop : 0.355580E+02 + epilogue : 0.365500E-01 + total : 0.386645E+02 + cputime/step: 0.150669E+00 ( 236 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.277702E+00 0.117670E-02 + dot products : 0.735169E+01 0.311512E-01 + geodesic : 0.818635E+01 0.346879E-01 + ffm_dgemm : 0.124615E+01 0.528031E-02 + fmf_dgemm : 0.510780E+01 0.216432E-01 + m_diagonalize : 0.113120E+00 0.479321E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.833419E+00 0.353144E-02 + local pseudopotentials : 0.594854E-03 0.252057E-05 + non-local pseudopotentials : 0.821840E+01 0.348237E-01 + hartree potentials : 0.346651E-01 0.146886E-03 + ion-ion interaction : 0.325578E+01 0.137957E-01 + structure factors : 0.262975E+00 0.111430E-02 + phase factors : 0.598431E-04 0.253572E-06 + masking and packing : 0.975651E+00 0.413412E-02 + queue fft : 0.101163E+02 0.428658E-01 + queue fft (serial) : 0.575039E+01 0.243661E-01 + queue fft (message passing): 0.352149E+01 0.149216E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:24:47 2011 <<< + Line search: + step= 0.22 grad=-2.2D+00 hess=-2.2D+00 energy= -195.376313 mode=negative + new step= 0.44 predicted energy= -196.169645 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:24:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.668 -0.232 0.560 > + a2=< -0.138 10.536 0.103 > + a3=< -1.444 0.012 10.739 > + reciprocal: b1=< 0.932 0.011 0.125 > + b2=< 0.021 0.597 0.002 > + b3=< -0.049 -0.006 0.579 > + lattice: a= 6.695 b= 10.537 c= 10.835 + alpha= 89.278 beta= 92.859 gamma= 92.685 + omega= 762.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1746 waves 1746 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1746 waves 1746 per task) + ewald summation: cut radius= 2.13 and 8 + madelung= 1.62500683 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:24:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1959503194E+03 -0.52963E-04 0.62854E-02 + 20 -0.1959506913E+03 -0.26294E-04 0.16694E-03 + 30 -0.1959508160E+03 -0.66443E-05 0.53166E-04 + 40 -0.1959508527E+03 -0.17867E-05 0.12930E-04 + 50 -0.1959508631E+03 -0.72871E-06 0.26532E-05 + 60 -0.1959508674E+03 -0.22581E-06 0.11606E-05 + 70 -0.1959508683E+03 -0.33432E-07 0.11182E-06 + 80 -0.1959508684E+03 -0.70193E-08 0.95660E-08 + 90 -0.1959508685E+03 -0.70197E-08 0.13189E-07 + - 10 steepest descent iterations performed + 100 -0.1959508685E+03 -0.22308E-08 0.31999E-08 + 110 -0.1959508685E+03 -0.20662E-08 0.90347E-08 + 120 -0.1959508686E+03 -0.77337E-09 0.53116E-08 + 130 -0.1959508686E+03 -0.80702E-09 0.27794E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:25:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1959508686E+03 ( -0.93310E+01/ion) + total orbital energy: 0.1098088146E+02 ( 0.22877E+00/electron) + hartree energy : 0.1077544982E+03 ( 0.22449E+01/electron) + exc-corr energy : -0.5724111536E+02 ( -0.11925E+01/electron) + ion-ion energy : -0.1159918181E+03 ( -0.55234E+01/ion) + + kinetic (planewave) : 0.1780345293E+03 ( 0.37091E+01/electron) + V_local (planewave) : -0.3092761618E+03 ( -0.64433E+01/electron) + V_nl (planewave) : 0.7691991486E+00 ( 0.16025E-01/electron) + V_Coul (planewave) : 0.2155089963E+03 ( 0.44898E+01/electron) + V_xc. (planewave) : -0.7405568157E+02 ( -0.15428E+01/electron) + Virial Coefficient : -0.9383216194E+00 + + orbital energies: + 0.5572993E+00 ( 15.165eV) + 0.5523615E+00 ( 15.031eV) + 0.5395882E+00 ( 14.683eV) + 0.5089535E+00 ( 13.849eV) + 0.4733529E+00 ( 12.881eV) + 0.4616496E+00 ( 12.562eV) + 0.4544457E+00 ( 12.366eV) + 0.4263515E+00 ( 11.602eV) + 0.4204146E+00 ( 11.440eV) + 0.4114925E+00 ( 11.197eV) + 0.3955995E+00 ( 10.765eV) + 0.3711183E+00 ( 10.099eV) + 0.3436328E+00 ( 9.351eV) + 0.3422286E+00 ( 9.313eV) + 0.3381899E+00 ( 9.203eV) + 0.2955327E+00 ( 8.042eV) + 0.2820277E+00 ( 7.674eV) + 0.2689765E+00 ( 7.319eV) + 0.2602628E+00 ( 7.082eV) + 0.2471947E+00 ( 6.727eV) + 0.2264788E+00 ( 6.163eV) + 0.2155160E+00 ( 5.865eV) + 0.1912652E+00 ( 5.205eV) + 0.1587752E+00 ( 4.321eV) + 0.1538167E+00 ( 4.186eV) + 0.1480406E+00 ( 4.028eV) + 0.1332104E+00 ( 3.625eV) + 0.1199281E+00 ( 3.263eV) + 0.1096248E+00 ( 2.983eV) + 0.1020122E+00 ( 2.776eV) + 0.9654471E-01 ( 2.627eV) + 0.8914327E-01 ( 2.426eV) + 0.3775544E-01 ( 1.027eV) + 0.1228328E-01 ( 0.334eV) + 0.1108717E-01 ( 0.302eV) + -0.1169340E-01 ( -0.318eV) + -0.2059799E+00 ( -5.605eV) + -0.2119605E+00 ( -5.768eV) + -0.2319603E+00 ( -6.312eV) + -0.2527456E+00 ( -6.878eV) + -0.2897424E+00 ( -7.884eV) + -0.3321441E+00 ( -9.038eV) + -0.3505252E+00 ( -9.538eV) + -0.3732114E+00 ( -10.156eV) + -0.4268622E+00 ( -11.616eV) + -0.4372002E+00 ( -11.897eV) + -0.5614165E+00 ( -15.277eV) + -0.5802722E+00 ( -15.790eV) + + Total PSPW energy : -0.1959508686E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304646E+01 + main loop : 0.428461E+02 + epilogue : 0.368400E-01 + total : 0.459294E+02 + cputime/step: 0.146733E+00 ( 292 evalulations, 121 linesearches) + + +Time spent doing total step + FFTs : 0.343926E+00 0.117783E-02 + dot products : 0.852542E+01 0.291967E-01 + geodesic : 0.909285E+01 0.311399E-01 + ffm_dgemm : 0.162185E+01 0.555428E-02 + fmf_dgemm : 0.618995E+01 0.211985E-01 + m_diagonalize : 0.130549E+00 0.447087E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.103114E+01 0.353131E-02 + local pseudopotentials : 0.609875E-03 0.208861E-05 + non-local pseudopotentials : 0.101961E+02 0.349183E-01 + hartree potentials : 0.428314E-01 0.146683E-03 + ion-ion interaction : 0.384653E+01 0.131730E-01 + structure factors : 0.313055E+00 0.107211E-02 + phase factors : 0.772476E-04 0.264547E-06 + masking and packing : 0.121617E+01 0.416497E-02 + queue fft : 0.126182E+02 0.432130E-01 + queue fft (serial) : 0.712747E+01 0.244091E-01 + queue fft (message passing): 0.444216E+01 0.152129E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:25:33 2011 <<< + + -------- + Step 11 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.14573904 5.24196422 3.31355510 + 2 Si 14.0000 3.93934952 5.07444191 8.08867764 + 3 Si 14.0000 1.10371019 8.75322225 3.34997296 + 4 Si 14.0000 3.98137837 1.56318388 8.05225977 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.77517329 8.67616816 11.10433601 + 7 Mg 12.0000 3.30991527 1.64023797 0.29789673 + 8 O 8.0000 1.04245635 8.74644322 1.46065905 + 9 O 8.0000 4.04263221 1.56996291 9.94157368 + 10 O 8.0000 4.39254680 6.87146118 1.66861342 + 11 O 8.0000 0.69254176 3.44494495 9.73361932 + 12 O 8.0000 1.08112371 5.23613887 1.42559697 + 13 O 8.0000 4.00396485 5.08026726 9.97663576 + 14 O 8.0000 -0.49835407 9.78436550 3.84528903 + 15 O 8.0000 5.58344263 0.53204063 7.55694371 + 16 O 8.0000 2.83803985 9.48085998 4.13766563 + 17 O 8.0000 2.24704871 0.83554615 7.26456710 + 18 O 8.0000 1.02382367 7.00598299 3.94667558 + 19 O 8.0000 4.06126489 3.31042314 7.45555716 + 20 H 1.0000 4.40843282 6.88433396 2.65187911 + 21 H 1.0000 0.67665574 3.43207217 8.75035363 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.668 -0.232 0.560 > + a2=< -0.138 10.536 0.103 > + a3=< -1.444 0.012 10.739 > + a= 6.695 b= 10.537 c= 10.835 + alpha= 89.278 beta= 92.859 gamma= 92.685 + omega= 762.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.932 0.011 0.125 > + b2=< 0.021 0.597 0.002 > + b3=< -0.049 -0.006 0.579 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:25:33 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.668 -0.232 0.560 > + a2=< -0.138 10.536 0.103 > + a3=< -1.444 0.012 10.739 > + reciprocal: b1=< 0.932 0.011 0.125 > + b2=< 0.021 0.597 0.002 > + b3=< -0.049 -0.006 0.579 > + lattice: a= 6.695 b= 10.537 c= 10.835 + alpha= 89.278 beta= 92.859 gamma= 92.685 + omega= 762.6 + + density cutoff= 21.000 fft= 16x 24x 24( 1746 waves 1746 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1746 waves 1746 per task) + ewald summation: cut radius= 2.13 and 8 + madelung= 1.62500683 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:25:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1959508686E+03 -0.33789E-09 0.31733E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:25:34 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1959508686E+03 ( -0.93310E+01/ion) + total orbital energy: 0.1098088220E+02 ( 0.22877E+00/electron) + hartree energy : 0.1077544989E+03 ( 0.22449E+01/electron) + exc-corr energy : -0.5724111536E+02 ( -0.11925E+01/electron) + ion-ion energy : -0.1159918181E+03 ( -0.55234E+01/ion) + + kinetic (planewave) : 0.1780345291E+03 ( 0.37091E+01/electron) + V_local (planewave) : -0.3092761627E+03 ( -0.64433E+01/electron) + V_nl (planewave) : 0.7691995647E+00 ( 0.16025E-01/electron) + V_Coul (planewave) : 0.2155089978E+03 ( 0.44898E+01/electron) + V_xc. (planewave) : -0.7405568157E+02 ( -0.15428E+01/electron) + Virial Coefficient : -0.9383216152E+00 + + orbital energies: + 0.5572993E+00 ( 15.165eV) + 0.5523615E+00 ( 15.031eV) + 0.5395882E+00 ( 14.683eV) + 0.5089535E+00 ( 13.849eV) + 0.4733529E+00 ( 12.881eV) + 0.4616496E+00 ( 12.562eV) + 0.4544457E+00 ( 12.366eV) + 0.4263515E+00 ( 11.602eV) + 0.4204146E+00 ( 11.440eV) + 0.4114925E+00 ( 11.197eV) + 0.3955995E+00 ( 10.765eV) + 0.3711183E+00 ( 10.099eV) + 0.3436328E+00 ( 9.351eV) + 0.3422286E+00 ( 9.313eV) + 0.3381899E+00 ( 9.203eV) + 0.2955327E+00 ( 8.042eV) + 0.2820277E+00 ( 7.674eV) + 0.2689765E+00 ( 7.319eV) + 0.2602628E+00 ( 7.082eV) + 0.2471947E+00 ( 6.727eV) + 0.2264788E+00 ( 6.163eV) + 0.2155161E+00 ( 5.865eV) + 0.1912652E+00 ( 5.205eV) + 0.1587752E+00 ( 4.321eV) + 0.1538167E+00 ( 4.186eV) + 0.1480406E+00 ( 4.028eV) + 0.1332105E+00 ( 3.625eV) + 0.1199281E+00 ( 3.263eV) + 0.1096248E+00 ( 2.983eV) + 0.1020122E+00 ( 2.776eV) + 0.9654472E-01 ( 2.627eV) + 0.8914327E-01 ( 2.426eV) + 0.3775547E-01 ( 1.027eV) + 0.1228329E-01 ( 0.334eV) + 0.1108720E-01 ( 0.302eV) + -0.1169338E-01 ( -0.318eV) + -0.2059799E+00 ( -5.605eV) + -0.2119605E+00 ( -5.768eV) + -0.2319603E+00 ( -6.312eV) + -0.2527456E+00 ( -6.878eV) + -0.2897424E+00 ( -7.884eV) + -0.3321441E+00 ( -9.038eV) + -0.3505252E+00 ( -9.538eV) + -0.3732114E+00 ( -10.156eV) + -0.4268622E+00 ( -11.616eV) + -0.4372002E+00 ( -11.897eV) + -0.5614165E+00 ( -15.277eV) + -0.5802722E+00 ( -15.790eV) + + Total PSPW energy : -0.1959508686E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.79232 0.23890 0.02352 ) + ( 0.37044 -2.02256 -0.12710 ) + ( -0.65550 -0.14118 -2.50913 ) + =================================================== + |S| = 0.37762E+01 + pressure = -.211E+01 au + = -.620E+03 Mbar + = -.620E+05 GPa + = -.612E+09 atm + + + dE/da = -1.85263 + dE/db = -2.02681 + dE/dc = -2.49001 + dE/dalpha = 1.46390 + dE/dbeta = 3.39093 + dE/dgamma = -2.05004 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.222174E+00 + main loop : 0.547280E+01 + epilogue : 0.366108E-01 + total : 0.573158E+01 + cputime/step: 0.136820E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.323963E-01 0.809908E-02 + dot products : 0.325260E+00 0.813149E-01 + geodesic : 0.435498E-01 0.108874E-01 + ffm_dgemm : 0.138083E-01 0.345206E-02 + fmf_dgemm : 0.402839E-01 0.100710E-01 + m_diagonalize : 0.228524E-02 0.571311E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141280E-01 0.353199E-02 + local pseudopotentials : 0.468421E-02 0.117105E-02 + non-local pseudopotentials : 0.527208E+00 0.131802E+00 + hartree potentials : 0.628948E-03 0.157237E-03 + ion-ion interaction : 0.123687E+01 0.309216E+00 + structure factors : 0.320153E-01 0.800383E-02 + phase factors : 0.669956E-04 0.167489E-04 + masking and packing : 0.431979E-01 0.107995E-01 + queue fft : 0.171998E+00 0.429994E-01 + queue fft (serial) : 0.973990E-01 0.243497E-01 + queue fft (message passing): 0.601187E-01 0.150297E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:25:39 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 11 -195.95086856 -1.2D+00 2.50913 0.44503 0.02764 0.13678 1043.1 + + + Restricting large step in mode 64 eval= 2.1D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 2.3D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 66 eval= 2.6D+00 step= 6.4D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.22 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:25:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.738 -0.242 0.592 > + a2=< -0.144 10.595 0.107 > + a3=< -1.445 0.015 10.807 > + reciprocal: b1=< 0.922 0.011 0.123 > + b2=< 0.021 0.593 0.002 > + b3=< -0.051 -0.006 0.575 > + lattice: a= 6.768 b= 10.596 c= 10.903 + alpha= 89.245 beta= 92.597 gamma= 92.771 + omega= 780.2 + + density cutoff= 21.000 fft= 16x 24x 24( 1782 waves 1782 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1782 waves 1782 per task) + ewald summation: cut radius= 2.15 and 8 + madelung= 1.62789195 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:25:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1965159692E+03 -0.45719E-04 0.63150E-02 + 20 -0.1965162750E+03 -0.22380E-04 0.12352E-03 + 30 -0.1965163862E+03 -0.59081E-05 0.48666E-04 + 40 -0.1965164173E+03 -0.14674E-05 0.10855E-04 + 50 -0.1965164243E+03 -0.40176E-06 0.16732E-05 + 60 -0.1965164269E+03 -0.15379E-06 0.53874E-06 + 70 -0.1965164275E+03 -0.22155E-07 0.78466E-07 + 80 -0.1965164276E+03 -0.53392E-08 0.93018E-08 + 90 -0.1965164276E+03 -0.41063E-08 0.70354E-08 + 100 -0.1965164277E+03 -0.32762E-08 0.16289E-07 + 110 -0.1965164277E+03 -0.10545E-08 0.49804E-08 + 120 -0.1965164277E+03 -0.81015E-09 0.15845E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:26:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1965164277E+03 ( -0.93579E+01/ion) + total orbital energy: 0.9852392509E+01 ( 0.20526E+00/electron) + hartree energy : 0.1078419607E+03 ( 0.22467E+01/electron) + exc-corr energy : -0.5703020967E+02 ( -0.11881E+01/electron) + ion-ion energy : -0.1152814772E+03 ( -0.54896E+01/ion) + + kinetic (planewave) : 0.1768614997E+03 ( 0.36846E+01/electron) + V_local (planewave) : -0.3094963875E+03 ( -0.64478E+01/electron) + V_nl (planewave) : 0.5881863175E+00 ( 0.12254E-01/electron) + V_Coul (planewave) : 0.2156839213E+03 ( 0.44934E+01/electron) + V_xc. (planewave) : -0.7378482730E+02 ( -0.15372E+01/electron) + Virial Coefficient : -0.9442931756E+00 + + orbital energies: + 0.5404972E+00 ( 14.708eV) + 0.5374465E+00 ( 14.625eV) + 0.5227960E+00 ( 14.226eV) + 0.4932848E+00 ( 13.423eV) + 0.4594354E+00 ( 12.502eV) + 0.4474944E+00 ( 12.177eV) + 0.4406771E+00 ( 11.992eV) + 0.4137677E+00 ( 11.259eV) + 0.4074562E+00 ( 11.088eV) + 0.3988366E+00 ( 10.853eV) + 0.3835129E+00 ( 10.436eV) + 0.3589209E+00 ( 9.767eV) + 0.3313356E+00 ( 9.016eV) + 0.3292009E+00 ( 8.958eV) + 0.3258289E+00 ( 8.866eV) + 0.2842599E+00 ( 7.735eV) + 0.2699478E+00 ( 7.346eV) + 0.2581071E+00 ( 7.024eV) + 0.2450779E+00 ( 6.669eV) + 0.2369503E+00 ( 6.448eV) + 0.2135511E+00 ( 5.811eV) + 0.2009361E+00 ( 5.468eV) + 0.1794751E+00 ( 4.884eV) + 0.1532092E+00 ( 4.169eV) + 0.1442990E+00 ( 3.927eV) + 0.1350286E+00 ( 3.674eV) + 0.1239841E+00 ( 3.374eV) + 0.1098844E+00 ( 2.990eV) + 0.1022702E+00 ( 2.783eV) + 0.9283617E-01 ( 2.526eV) + 0.8575458E-01 ( 2.334eV) + 0.8070415E-01 ( 2.196eV) + 0.2902936E-01 ( 0.790eV) + 0.3611286E-02 ( 0.098eV) + 0.3501699E-02 ( 0.095eV) + -0.2010290E-01 ( -0.547eV) + -0.2204088E+00 ( -5.998eV) + -0.2259084E+00 ( -6.147eV) + -0.2446853E+00 ( -6.658eV) + -0.2643999E+00 ( -7.195eV) + -0.3028475E+00 ( -8.241eV) + -0.3438988E+00 ( -9.358eV) + -0.3646284E+00 ( -9.922eV) + -0.3863631E+00 ( -10.514eV) + -0.4392356E+00 ( -11.952eV) + -0.4481752E+00 ( -12.196eV) + -0.5689903E+00 ( -15.483eV) + -0.5870685E+00 ( -15.975eV) + + Total PSPW energy : -0.1965164277E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.303810E+01 + main loop : 0.395030E+02 + epilogue : 0.368040E-01 + total : 0.425779E+02 + cputime/step: 0.153112E+00 ( 258 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.304161E+00 0.117892E-02 + dot products : 0.801654E+01 0.310719E-01 + geodesic : 0.890092E+01 0.344997E-01 + ffm_dgemm : 0.140151E+01 0.543220E-02 + fmf_dgemm : 0.587376E+01 0.227665E-01 + m_diagonalize : 0.121138E+00 0.469528E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.911453E+00 0.353276E-02 + local pseudopotentials : 0.603914E-03 0.234075E-05 + non-local pseudopotentials : 0.950480E+01 0.368403E-01 + hartree potentials : 0.380955E-01 0.147657E-03 + ion-ion interaction : 0.355322E+01 0.137722E-01 + structure factors : 0.297449E+00 0.115290E-02 + phase factors : 0.548363E-04 0.212544E-06 + masking and packing : 0.107935E+01 0.418351E-02 + queue fft : 0.112093E+02 0.434467E-01 + queue fft (serial) : 0.633601E+01 0.245582E-01 + queue fft (message passing): 0.395359E+01 0.153240E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:26:21 2011 <<< + Line search: + step= 0.22 grad=-2.0D+00 hess=-2.5D+00 energy= -196.516428 mode=negative + new step= 0.44 predicted energy= -197.327658 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:26:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.808 -0.252 0.624 > + a2=< -0.150 10.654 0.110 > + a3=< -1.446 0.018 10.875 > + reciprocal: b1=< 0.912 0.012 0.121 > + b2=< 0.022 0.590 0.002 > + b3=< -0.053 -0.007 0.571 > + lattice: a= 6.841 b= 10.655 c= 10.971 + alpha= 89.212 beta= 92.340 gamma= 92.856 + omega= 798.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1827 waves 1827 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1827 waves 1827 per task) + ewald summation: cut radius= 2.18 and 8 + madelung= 1.63071011 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:26:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1970955164E+03 -0.56212E-04 0.68557E-02 + 20 -0.1970960002E+03 -0.41517E-04 0.27150E-03 + 30 -0.1970962130E+03 -0.10111E-04 0.12733E-03 + 40 -0.1970962782E+03 -0.46167E-05 0.29978E-04 + 50 -0.1970963149E+03 -0.34261E-05 0.19330E-04 + 60 -0.1970963460E+03 -0.27357E-05 0.15610E-04 + 70 -0.1970963633E+03 -0.11896E-05 0.42646E-05 + 80 -0.1970963719E+03 -0.61339E-06 0.95388E-06 + 90 -0.1970963753E+03 -0.15884E-06 0.38180E-06 + 100 -0.1970963759E+03 -0.21963E-07 0.45706E-07 + 110 -0.1970963759E+03 -0.27739E-08 0.57255E-08 + 120 -0.1970963760E+03 -0.91651E-09 0.34289E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:27:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1970963760E+03 ( -0.93855E+01/ion) + total orbital energy: 0.8752314856E+01 ( 0.18234E+00/electron) + hartree energy : 0.1079673586E+03 ( 0.22493E+01/electron) + exc-corr energy : -0.5683047985E+02 ( -0.11840E+01/electron) + ion-ion energy : -0.1145794513E+03 ( -0.54562E+01/ion) + + kinetic (planewave) : 0.1757944218E+03 ( 0.36624E+01/electron) + V_local (planewave) : -0.3098264827E+03 ( -0.64547E+01/electron) + V_nl (planewave) : 0.3782575161E+00 ( 0.78804E-02/electron) + V_Coul (planewave) : 0.2159347171E+03 ( 0.44986E+01/electron) + V_xc. (planewave) : -0.7352859890E+02 ( -0.15318E+01/electron) + Virial Coefficient : -0.9502127840E+00 + + orbital energies: + 0.5239224E+00 ( 14.257eV) + 0.5231641E+00 ( 14.236eV) + 0.5063029E+00 ( 13.777eV) + 0.4781374E+00 ( 13.011eV) + 0.4455314E+00 ( 12.124eV) + 0.4337848E+00 ( 11.804eV) + 0.4267699E+00 ( 11.613eV) + 0.4034234E+00 ( 10.978eV) + 0.3944675E+00 ( 10.734eV) + 0.3876897E+00 ( 10.550eV) + 0.3717356E+00 ( 10.116eV) + 0.3473465E+00 ( 9.452eV) + 0.3191068E+00 ( 8.683eV) + 0.3165853E+00 ( 8.615eV) + 0.3139862E+00 ( 8.544eV) + 0.2741817E+00 ( 7.461eV) + 0.2582124E+00 ( 7.026eV) + 0.2475383E+00 ( 6.736eV) + 0.2297907E+00 ( 6.253eV) + 0.2234383E+00 ( 6.080eV) + 0.2003046E+00 ( 5.451eV) + 0.1871180E+00 ( 5.092eV) + 0.1668543E+00 ( 4.540eV) + 0.1481091E+00 ( 4.030eV) + 0.1351562E+00 ( 3.678eV) + 0.1225880E+00 ( 3.336eV) + 0.1147013E+00 ( 3.121eV) + 0.9883088E-01 ( 2.689eV) + 0.9521090E-01 ( 2.591eV) + 0.8418904E-01 ( 2.291eV) + 0.7486141E-01 ( 2.037eV) + 0.7238995E-01 ( 1.970eV) + 0.2103550E-01 ( 0.572eV) + -0.3820798E-02 ( -0.104eV) + -0.5412624E-02 ( -0.147eV) + -0.2922701E-01 ( -0.795eV) + -0.2336307E+00 ( -6.357eV) + -0.2400638E+00 ( -6.533eV) + -0.2564579E+00 ( -6.979eV) + -0.2761913E+00 ( -7.516eV) + -0.3152859E+00 ( -8.579eV) + -0.3549251E+00 ( -9.658eV) + -0.3783693E+00 ( -10.296eV) + -0.3990917E+00 ( -10.860eV) + -0.4501357E+00 ( -12.249eV) + -0.4581302E+00 ( -12.466eV) + -0.5760550E+00 ( -15.675eV) + -0.5935098E+00 ( -16.150eV) + + Total PSPW energy : -0.1970963760E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304060E+01 + main loop : 0.422909E+02 + epilogue : 0.358891E-01 + total : 0.453674E+02 + cputime/step: 0.165847E+00 ( 255 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.307755E+00 0.120688E-02 + dot products : 0.920270E+01 0.360890E-01 + geodesic : 0.998773E+01 0.391676E-01 + ffm_dgemm : 0.150954E+01 0.591977E-02 + fmf_dgemm : 0.623183E+01 0.244385E-01 + m_diagonalize : 0.127851E+00 0.501378E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.900626E+00 0.353187E-02 + local pseudopotentials : 0.621080E-03 0.243561E-05 + non-local pseudopotentials : 0.104187E+02 0.408577E-01 + hartree potentials : 0.401185E-01 0.157327E-03 + ion-ion interaction : 0.355519E+01 0.139419E-01 + structure factors : 0.312675E+00 0.122618E-02 + phase factors : 0.538826E-04 0.211304E-06 + masking and packing : 0.110579E+01 0.433642E-02 + queue fft : 0.116400E+02 0.456471E-01 + queue fft (serial) : 0.650208E+01 0.254984E-01 + queue fft (message passing): 0.419462E+01 0.164495E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:27:06 2011 <<< + + -------- + Step 12 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.17393281 5.29807191 3.37215799 + 2 Si 14.0000 4.03847008 5.12229940 8.23662726 + 3 Si 14.0000 1.12812769 8.84861150 3.41084413 + 4 Si 14.0000 4.08427520 1.57175981 8.19794112 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.83444526 8.77040840 11.27811911 + 7 Mg 12.0000 3.37795763 1.64996291 0.33066614 + 8 O 8.0000 1.06052609 8.84156066 1.49485955 + 9 O 8.0000 4.15187681 1.57881065 10.11392570 + 10 O 8.0000 4.48225609 6.93697256 1.73255622 + 11 O 8.0000 0.73014680 3.48339876 9.87622903 + 12 O 8.0000 1.10290282 5.29199440 1.45752046 + 13 O 8.0000 4.10950007 5.12837691 10.15126479 + 14 O 8.0000 -0.50671049 9.89552507 3.90025161 + 15 O 8.0000 5.71911338 0.52484625 7.70853364 + 16 O 8.0000 2.89992224 9.57999359 4.22437149 + 17 O 8.0000 2.31248065 0.84037773 7.38441376 + 18 O 8.0000 1.04968400 7.08220384 4.01408709 + 19 O 8.0000 4.16271889 3.33816748 7.59469816 + 20 H 1.0000 4.50110606 6.95013272 2.72957426 + 21 H 1.0000 0.71129683 3.47023860 8.87921099 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.808 -0.252 0.624 > + a2=< -0.150 10.654 0.110 > + a3=< -1.446 0.018 10.875 > + a= 6.841 b= 10.655 c= 10.971 + alpha= 89.212 beta= 92.340 gamma= 92.856 + omega= 798.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.912 0.012 0.121 > + b2=< 0.022 0.590 0.002 > + b3=< -0.053 -0.007 0.571 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:27:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.808 -0.252 0.624 > + a2=< -0.150 10.654 0.110 > + a3=< -1.446 0.018 10.875 > + reciprocal: b1=< 0.912 0.012 0.121 > + b2=< 0.022 0.590 0.002 > + b3=< -0.053 -0.007 0.571 > + lattice: a= 6.841 b= 10.655 c= 10.971 + alpha= 89.212 beta= 92.340 gamma= 92.856 + omega= 798.0 + + density cutoff= 21.000 fft= 16x 24x 24( 1827 waves 1827 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1827 waves 1827 per task) + ewald summation: cut radius= 2.18 and 8 + madelung= 1.63071011 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:27:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1970963760E+03 -0.40949E-09 0.37406E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:27:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1970963760E+03 ( -0.93855E+01/ion) + total orbital energy: 0.8752313589E+01 ( 0.18234E+00/electron) + hartree energy : 0.1079673572E+03 ( 0.22493E+01/electron) + exc-corr energy : -0.5683047966E+02 ( -0.11840E+01/electron) + ion-ion energy : -0.1145794513E+03 ( -0.54562E+01/ion) + + kinetic (planewave) : 0.1757944206E+03 ( 0.36624E+01/electron) + V_local (planewave) : -0.3098264808E+03 ( -0.64547E+01/electron) + V_nl (planewave) : 0.3782579723E+00 ( 0.78804E-02/electron) + V_Coul (planewave) : 0.2159347145E+03 ( 0.44986E+01/electron) + V_xc. (planewave) : -0.7352859866E+02 ( -0.15318E+01/electron) + Virial Coefficient : -0.9502127908E+00 + + orbital energies: + 0.5239223E+00 ( 14.257eV) + 0.5231641E+00 ( 14.236eV) + 0.5063029E+00 ( 13.777eV) + 0.4781373E+00 ( 13.011eV) + 0.4455314E+00 ( 12.124eV) + 0.4337848E+00 ( 11.804eV) + 0.4267699E+00 ( 11.613eV) + 0.4034233E+00 ( 10.978eV) + 0.3944675E+00 ( 10.734eV) + 0.3876897E+00 ( 10.550eV) + 0.3717355E+00 ( 10.116eV) + 0.3473465E+00 ( 9.452eV) + 0.3191068E+00 ( 8.683eV) + 0.3165853E+00 ( 8.615eV) + 0.3139862E+00 ( 8.544eV) + 0.2741816E+00 ( 7.461eV) + 0.2582124E+00 ( 7.026eV) + 0.2475383E+00 ( 6.736eV) + 0.2297907E+00 ( 6.253eV) + 0.2234383E+00 ( 6.080eV) + 0.2003046E+00 ( 5.451eV) + 0.1871180E+00 ( 5.092eV) + 0.1668543E+00 ( 4.540eV) + 0.1481090E+00 ( 4.030eV) + 0.1351562E+00 ( 3.678eV) + 0.1225880E+00 ( 3.336eV) + 0.1147012E+00 ( 3.121eV) + 0.9883087E-01 ( 2.689eV) + 0.9521089E-01 ( 2.591eV) + 0.8418903E-01 ( 2.291eV) + 0.7486140E-01 ( 2.037eV) + 0.7238992E-01 ( 1.970eV) + 0.2103549E-01 ( 0.572eV) + -0.3820810E-02 ( -0.104eV) + -0.5412637E-02 ( -0.147eV) + -0.2922702E-01 ( -0.795eV) + -0.2336307E+00 ( -6.357eV) + -0.2400638E+00 ( -6.533eV) + -0.2564579E+00 ( -6.979eV) + -0.2761913E+00 ( -7.516eV) + -0.3152859E+00 ( -8.579eV) + -0.3549251E+00 ( -9.658eV) + -0.3783694E+00 ( -10.296eV) + -0.3990918E+00 ( -10.860eV) + -0.4501357E+00 ( -12.249eV) + -0.4581302E+00 ( -12.466eV) + -0.5760551E+00 ( -15.675eV) + -0.5935098E+00 ( -16.150eV) + + Total PSPW energy : -0.1970963760E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.56680 0.23652 0.02099 ) + ( 0.36257 -1.85159 -0.11706 ) + ( -0.59734 -0.12756 -2.29996 ) + =================================================== + |S| = 0.34275E+01 + pressure = -.191E+01 au + = -.561E+03 Mbar + = -.561E+05 GPa + = -.553E+09 atm + + + dE/da = -1.62700 + dE/db = -1.85595 + dE/dc = -2.28287 + dE/dalpha = 1.35716 + dE/dbeta = 3.11566 + dE/dgamma = -2.07283 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.224266E+00 + main loop : 0.573552E+01 + epilogue : 0.356379E-01 + total : 0.599543E+01 + cputime/step: 0.143388E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.337350E-01 0.843376E-02 + dot products : 0.472664E+00 0.118166E+00 + geodesic : 0.518749E-01 0.129687E-01 + ffm_dgemm : 0.167670E-01 0.419176E-02 + fmf_dgemm : 0.480766E-01 0.120192E-01 + m_diagonalize : 0.245094E-02 0.612736E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141351E-01 0.353378E-02 + local pseudopotentials : 0.488019E-02 0.122005E-02 + non-local pseudopotentials : 0.729702E+00 0.182425E+00 + hartree potentials : 0.701666E-03 0.175416E-03 + ion-ion interaction : 0.123883E+01 0.309706E+00 + structure factors : 0.351424E-01 0.878561E-02 + phase factors : 0.751019E-04 0.187755E-04 + masking and packing : 0.468814E-01 0.117204E-01 + queue fft : 0.192981E+00 0.482451E-01 + queue fft (serial) : 0.103333E+00 0.258332E-01 + queue fft (message passing): 0.730836E-01 0.182709E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:27:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 12 -197.09637596 -1.1D+00 2.29996 0.40393 0.02808 0.13998 1137.1 + + + Restricting large step in mode 64 eval= 2.1D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 2.1D+00 step= 1.0D+00 new= 3.0D-01 + Restricting large step in mode 66 eval= 2.3D+00 step= 5.6D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.22 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:27:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.880 -0.261 0.655 > + a2=< -0.155 10.708 0.113 > + a3=< -1.446 0.021 10.941 > + reciprocal: b1=< 0.902 0.012 0.119 > + b2=< 0.022 0.587 0.002 > + b3=< -0.054 -0.007 0.567 > + lattice: a= 6.916 b= 10.710 c= 11.036 + alpha= 89.183 beta= 92.094 gamma= 92.937 + omega= 815.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1868 waves 1868 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1868 waves 1868 per task) + ewald summation: cut radius= 2.20 and 8 + madelung= 1.63388152 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:27:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1976119172E+03 -0.43139E-04 0.63957E-02 + 20 -0.1976121739E+03 -0.16334E-04 0.96235E-04 + 30 -0.1976122474E+03 -0.38841E-05 0.29565E-04 + 40 -0.1976122763E+03 -0.18263E-05 0.18032E-04 + 50 -0.1976122875E+03 -0.10148E-05 0.55143E-05 + 60 -0.1976122996E+03 -0.14243E-05 0.88434E-05 + - 10 steepest descent iterations performed + 70 -0.1976123054E+03 -0.33910E-06 0.32911E-06 + 80 -0.1976123082E+03 -0.30534E-06 0.37457E-06 + 90 -0.1976123111E+03 -0.21786E-06 0.67233E-06 + 100 -0.1976123127E+03 -0.13397E-06 0.45906E-06 + 110 -0.1976123137E+03 -0.79079E-07 0.68338E-06 + 120 -0.1976123143E+03 -0.26105E-07 0.78551E-06 + 130 -0.1976123144E+03 -0.40199E-08 0.40713E-07 + 140 -0.1976123145E+03 -0.10333E-08 0.24553E-08 + 150 -0.1976123145E+03 -0.85629E-09 0.97720E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:28:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1976123145E+03 ( -0.94101E+01/ion) + total orbital energy: 0.7713463217E+01 ( 0.16070E+00/electron) + hartree energy : 0.1080618644E+03 ( 0.22513E+01/electron) + exc-corr energy : -0.5663451745E+02 ( -0.11799E+01/electron) + ion-ion energy : -0.1139063350E+03 ( -0.54241E+01/ion) + + kinetic (planewave) : 0.1747154412E+03 ( 0.36399E+01/electron) + V_local (planewave) : -0.3100561587E+03 ( -0.64595E+01/electron) + V_nl (planewave) : 0.2073911206E+00 ( 0.43206E-02/electron) + V_Coul (planewave) : 0.2161237287E+03 ( 0.45026E+01/electron) + V_xc. (planewave) : -0.7327693912E+02 ( -0.15266E+01/electron) + Virial Coefficient : -0.9558512793E+00 + + orbital energies: + 0.5094240E+00 ( 13.862eV) + 0.5093042E+00 ( 13.859eV) + 0.4904088E+00 ( 13.345eV) + 0.4638989E+00 ( 12.623eV) + 0.4332446E+00 ( 11.789eV) + 0.4209111E+00 ( 11.454eV) + 0.4140844E+00 ( 11.268eV) + 0.3927154E+00 ( 10.686eV) + 0.3820887E+00 ( 10.397eV) + 0.3757679E+00 ( 10.225eV) + 0.3600199E+00 ( 9.797eV) + 0.3358993E+00 ( 9.140eV) + 0.3078723E+00 ( 8.378eV) + 0.3051892E+00 ( 8.305eV) + 0.3020921E+00 ( 8.220eV) + 0.2648705E+00 ( 7.208eV) + 0.2472625E+00 ( 6.728eV) + 0.2378629E+00 ( 6.473eV) + 0.2206486E+00 ( 6.004eV) + 0.2103148E+00 ( 5.723eV) + 0.1901556E+00 ( 5.174eV) + 0.1742008E+00 ( 4.740eV) + 0.1557004E+00 ( 4.237eV) + 0.1421844E+00 ( 3.869eV) + 0.1263663E+00 ( 3.439eV) + 0.1104064E+00 ( 3.004eV) + 0.1058062E+00 ( 2.879eV) + 0.8881043E-01 ( 2.417eV) + 0.8709639E-01 ( 2.370eV) + 0.7550579E-01 ( 2.055eV) + 0.6531986E-01 ( 1.777eV) + 0.6354744E-01 ( 1.729eV) + 0.1308143E-01 ( 0.356eV) + -0.1100056E-01 ( -0.299eV) + -0.1390197E-01 ( -0.378eV) + -0.3741236E-01 ( -1.018eV) + -0.2464045E+00 ( -6.705eV) + -0.2536557E+00 ( -6.902eV) + -0.2688833E+00 ( -7.317eV) + -0.2868762E+00 ( -7.806eV) + -0.3270705E+00 ( -8.900eV) + -0.3651473E+00 ( -9.936eV) + -0.3915047E+00 ( -10.653eV) + -0.4114352E+00 ( -11.196eV) + -0.4610714E+00 ( -12.546eV) + -0.4679915E+00 ( -12.735eV) + -0.5831225E+00 ( -15.868eV) + -0.5998520E+00 ( -16.323eV) + + Total PSPW energy : -0.1976123145E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305099E+01 + main loop : 0.540519E+02 + epilogue : 0.358720E-01 + total : 0.571388E+02 + cputime/step: 0.162318E+00 ( 333 evalulations, 142 linesearches) + + +Time spent doing total step + FFTs : 0.401000E+00 0.120420E-02 + dot products : 0.119987E+02 0.360322E-01 + geodesic : 0.118484E+02 0.355808E-01 + ffm_dgemm : 0.204540E+01 0.614235E-02 + fmf_dgemm : 0.783478E+01 0.235279E-01 + m_diagonalize : 0.158460E+00 0.475856E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117683E+01 0.353402E-02 + local pseudopotentials : 0.640154E-03 0.192238E-05 + non-local pseudopotentials : 0.137962E+02 0.414300E-01 + hartree potentials : 0.499706E-01 0.150062E-03 + ion-ion interaction : 0.444429E+01 0.133462E-01 + structure factors : 0.415763E+00 0.124854E-02 + phase factors : 0.619888E-04 0.186153E-06 + masking and packing : 0.145287E+01 0.436297E-02 + queue fft : 0.151641E+02 0.455377E-01 + queue fft (serial) : 0.851806E+01 0.255797E-01 + queue fft (message passing): 0.541579E+01 0.162636E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:28:10 2011 <<< + Line search: + step= 0.22 grad=-1.8D+00 hess=-2.7D+00 energy= -197.612314 mode=negative + new step= 0.43 predicted energy= -198.380081 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:28:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.953 -0.271 0.686 > + a2=< -0.161 10.763 0.116 > + a3=< -1.446 0.024 11.006 > + reciprocal: b1=< 0.893 0.012 0.117 > + b2=< 0.023 0.584 0.002 > + b3=< -0.056 -0.007 0.564 > + lattice: a= 6.992 b= 10.765 c= 11.101 + alpha= 89.155 beta= 91.852 gamma= 93.016 + omega= 833.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1921 waves 1921 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1921 waves 1921 per task) + ewald summation: cut radius= 2.23 and 8 + madelung= 1.63697034 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:28:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1981416144E+03 -0.40178E-04 0.68054E-02 + 20 -0.1981418760E+03 -0.20484E-04 0.11157E-03 + 30 -0.1981419795E+03 -0.53350E-05 0.48400E-04 + 40 -0.1981420163E+03 -0.27796E-05 0.16271E-04 + 50 -0.1981420422E+03 -0.28549E-05 0.12823E-04 + - 10 steepest descent iterations performed + 60 -0.1981420572E+03 -0.12457E-05 0.23216E-05 + 70 -0.1981420674E+03 -0.88998E-06 0.42278E-05 + 80 -0.1981420759E+03 -0.80666E-06 0.51356E-05 + 90 -0.1981420812E+03 -0.34151E-06 0.25785E-05 + 100 -0.1981420842E+03 -0.15676E-06 0.22444E-05 + 110 -0.1981420849E+03 -0.22344E-07 0.25507E-06 + 120 -0.1981420850E+03 -0.42938E-08 0.22018E-07 + 130 -0.1981420850E+03 -0.11007E-08 0.45094E-08 + 140 -0.1981420850E+03 -0.94788E-09 0.27338E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:29:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1981420850E+03 ( -0.94353E+01/ion) + total orbital energy: 0.6743932882E+01 ( 0.14050E+00/electron) + hartree energy : 0.1082366907E+03 ( 0.22549E+01/electron) + exc-corr energy : -0.5645103373E+02 ( -0.11761E+01/electron) + ion-ion energy : -0.1132399726E+03 ( -0.53924E+01/ion) + + kinetic (planewave) : 0.1737602783E+03 ( 0.36200E+01/electron) + V_local (planewave) : -0.3104245247E+03 ( -0.64672E+01/electron) + V_nl (planewave) : -0.2352294948E-01 ( -0.49006E-03/electron) + V_Coul (planewave) : 0.2164733815E+03 ( 0.45099E+01/electron) + V_xc. (planewave) : -0.7304167922E+02 ( -0.15217E+01/electron) + Virial Coefficient : -0.9611882937E+00 + + orbital energies: + 0.4959323E+00 ( 13.495eV) + 0.4952180E+00 ( 13.476eV) + 0.4751701E+00 ( 12.930eV) + 0.4506821E+00 ( 12.264eV) + 0.4206560E+00 ( 11.447eV) + 0.4084744E+00 ( 11.115eV) + 0.4015281E+00 ( 10.926eV) + 0.3818069E+00 ( 10.390eV) + 0.3699487E+00 ( 10.067eV) + 0.3646102E+00 ( 9.922eV) + 0.3488345E+00 ( 9.492eV) + 0.3255089E+00 ( 8.858eV) + 0.2972097E+00 ( 8.088eV) + 0.2949304E+00 ( 8.026eV) + 0.2910929E+00 ( 7.921eV) + 0.2564682E+00 ( 6.979eV) + 0.2378316E+00 ( 6.472eV) + 0.2294922E+00 ( 6.245eV) + 0.2120948E+00 ( 5.771eV) + 0.1963714E+00 ( 5.344eV) + 0.1809368E+00 ( 4.924eV) + 0.1628300E+00 ( 4.431eV) + 0.1460421E+00 ( 3.974eV) + 0.1356796E+00 ( 3.692eV) + 0.1185238E+00 ( 3.225eV) + 0.1001960E+00 ( 2.726eV) + 0.9624758E-01 ( 2.619eV) + 0.8042355E-01 ( 2.188eV) + 0.7793769E-01 ( 2.121eV) + 0.6691110E-01 ( 1.821eV) + 0.5767711E-01 ( 1.569eV) + 0.5442035E-01 ( 1.481eV) + 0.5452354E-02 ( 0.148eV) + -0.1751929E-01 ( -0.477eV) + -0.2152468E-01 ( -0.586eV) + -0.4502902E-01 ( -1.225eV) + -0.2574983E+00 ( -7.007eV) + -0.2665536E+00 ( -7.253eV) + -0.2796759E+00 ( -7.610eV) + -0.2969253E+00 ( -8.080eV) + -0.3374698E+00 ( -9.183eV) + -0.3739585E+00 ( -10.176eV) + -0.4035450E+00 ( -10.981eV) + -0.4228980E+00 ( -11.508eV) + -0.4707540E+00 ( -12.810eV) + -0.4767870E+00 ( -12.974eV) + -0.5895350E+00 ( -16.042eV) + -0.6055000E+00 ( -16.477eV) + + Total PSPW energy : -0.1981420850E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.304373E+01 + main loop : 0.513162E+02 + epilogue : 0.359561E-01 + total : 0.543959E+02 + cputime/step: 0.165004E+00 ( 311 evalulations, 133 linesearches) + + +Time spent doing total step + FFTs : 0.378853E+00 0.121818E-02 + dot products : 0.111504E+02 0.358534E-01 + geodesic : 0.110005E+02 0.353714E-01 + ffm_dgemm : 0.198154E+01 0.637151E-02 + fmf_dgemm : 0.769397E+01 0.247395E-01 + m_diagonalize : 0.148089E+00 0.476170E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109891E+01 0.353348E-02 + local pseudopotentials : 0.659943E-03 0.212200E-05 + non-local pseudopotentials : 0.134872E+02 0.433673E-01 + hartree potentials : 0.484314E-01 0.155728E-03 + ion-ion interaction : 0.415042E+01 0.133454E-01 + structure factors : 0.386014E+00 0.124120E-02 + phase factors : 0.660419E-04 0.212354E-06 + masking and packing : 0.136421E+01 0.438653E-02 + queue fft : 0.143091E+02 0.460099E-01 + queue fft (serial) : 0.799256E+01 0.256996E-01 + queue fft (message passing): 0.516599E+01 0.166109E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:29:04 2011 <<< + + -------- + Step 13 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.20360227 5.34967379 3.42867223 + 2 Si 14.0000 4.14192522 5.16560687 8.37994833 + 3 Si 14.0000 1.15408204 8.93656791 3.46938640 + 4 Si 14.0000 4.19144545 1.57871274 8.33923416 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.89674736 8.85692275 11.44549608 + 7 Mg 12.0000 3.44878012 1.65835791 0.36312448 + 8 O 8.0000 1.07985169 8.92933950 1.52772458 + 9 O 8.0000 4.26567579 1.58594116 10.28089598 + 10 O 8.0000 4.57593208 6.99674823 1.79512109 + 11 O 8.0000 0.76959540 3.51853243 10.01349947 + 12 O 8.0000 1.12587411 5.34343746 1.48834799 + 13 O 8.0000 4.21965338 5.17184320 10.32027257 + 14 O 8.0000 -0.51475027 9.99834505 3.95258480 + 15 O 8.0000 5.86027776 0.51693561 7.85603576 + 16 O 8.0000 2.96487196 9.67107735 4.30826212 + 17 O 8.0000 2.38065552 0.84420331 7.50035844 + 18 O 8.0000 1.07704359 7.15241770 4.07896796 + 19 O 8.0000 4.26848389 3.36286296 7.72965260 + 20 H 1.0000 4.59787941 7.01013869 2.80537413 + 21 H 1.0000 0.74764807 3.50514197 9.00324643 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.953 -0.271 0.686 > + a2=< -0.161 10.763 0.116 > + a3=< -1.446 0.024 11.006 > + a= 6.992 b= 10.765 c= 11.101 + alpha= 89.155 beta= 91.852 gamma= 93.016 + omega= 833.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.893 0.012 0.117 > + b2=< 0.023 0.584 0.002 > + b3=< -0.056 -0.007 0.564 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:29:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.953 -0.271 0.686 > + a2=< -0.161 10.763 0.116 > + a3=< -1.446 0.024 11.006 > + reciprocal: b1=< 0.893 0.012 0.117 > + b2=< 0.023 0.584 0.002 > + b3=< -0.056 -0.007 0.564 > + lattice: a= 6.992 b= 10.765 c= 11.101 + alpha= 89.155 beta= 91.852 gamma= 93.016 + omega= 833.9 + + density cutoff= 21.000 fft= 16x 24x 24( 1921 waves 1921 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1921 waves 1921 per task) + ewald summation: cut radius= 2.23 and 8 + madelung= 1.63697034 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:29:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1981420850E+03 -0.46286E-09 0.39449E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:29:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1981420850E+03 ( -0.94353E+01/ion) + total orbital energy: 0.6743931788E+01 ( 0.14050E+00/electron) + hartree energy : 0.1082366896E+03 ( 0.22549E+01/electron) + exc-corr energy : -0.5645103370E+02 ( -0.11761E+01/electron) + ion-ion energy : -0.1132399726E+03 ( -0.53924E+01/ion) + + kinetic (planewave) : 0.1737602794E+03 ( 0.36200E+01/electron) + V_local (planewave) : -0.3104245239E+03 ( -0.64672E+01/electron) + V_nl (planewave) : -0.2352379290E-01 ( -0.49008E-03/electron) + V_Coul (planewave) : 0.2164733792E+03 ( 0.45099E+01/electron) + V_xc. (planewave) : -0.7304167917E+02 ( -0.15217E+01/electron) + Virial Coefficient : -0.9611883003E+00 + + orbital energies: + 0.4959323E+00 ( 13.495eV) + 0.4952180E+00 ( 13.476eV) + 0.4751701E+00 ( 12.930eV) + 0.4506822E+00 ( 12.264eV) + 0.4206559E+00 ( 11.447eV) + 0.4084744E+00 ( 11.115eV) + 0.4015281E+00 ( 10.926eV) + 0.3818068E+00 ( 10.390eV) + 0.3699487E+00 ( 10.067eV) + 0.3646102E+00 ( 9.922eV) + 0.3488345E+00 ( 9.492eV) + 0.3255089E+00 ( 8.858eV) + 0.2972097E+00 ( 8.088eV) + 0.2949304E+00 ( 8.026eV) + 0.2910929E+00 ( 7.921eV) + 0.2564682E+00 ( 6.979eV) + 0.2378316E+00 ( 6.472eV) + 0.2294922E+00 ( 6.245eV) + 0.2120948E+00 ( 5.771eV) + 0.1963714E+00 ( 5.344eV) + 0.1809368E+00 ( 4.924eV) + 0.1628300E+00 ( 4.431eV) + 0.1460421E+00 ( 3.974eV) + 0.1356796E+00 ( 3.692eV) + 0.1185238E+00 ( 3.225eV) + 0.1001959E+00 ( 2.726eV) + 0.9624757E-01 ( 2.619eV) + 0.8042353E-01 ( 2.188eV) + 0.7793770E-01 ( 2.121eV) + 0.6691110E-01 ( 1.821eV) + 0.5767709E-01 ( 1.569eV) + 0.5442036E-01 ( 1.481eV) + 0.5452343E-02 ( 0.148eV) + -0.1751930E-01 ( -0.477eV) + -0.2152468E-01 ( -0.586eV) + -0.4502901E-01 ( -1.225eV) + -0.2574983E+00 ( -7.007eV) + -0.2665536E+00 ( -7.253eV) + -0.2796760E+00 ( -7.610eV) + -0.2969253E+00 ( -8.080eV) + -0.3374699E+00 ( -9.183eV) + -0.3739585E+00 ( -10.176eV) + -0.4035450E+00 ( -10.981eV) + -0.4228980E+00 ( -11.508eV) + -0.4707540E+00 ( -12.810eV) + -0.4767870E+00 ( -12.974eV) + -0.5895350E+00 ( -16.042eV) + -0.6055000E+00 ( -16.477eV) + + Total PSPW energy : -0.1981420850E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.37154 0.22619 0.01790 ) + ( 0.34094 -1.70084 -0.11230 ) + ( -0.54678 -0.12054 -2.11827 ) + =================================================== + |S| = 0.31233E+01 + pressure = -.173E+01 au + = -.509E+03 Mbar + = -.509E+05 GPa + = -.502E+09 atm + + + dE/da = -1.43078 + dE/db = -1.70524 + dE/dc = -2.10277 + dE/dalpha = 1.30890 + dE/dbeta = 2.88686 + dE/dgamma = -1.99994 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223679E+00 + main loop : 0.591961E+01 + epilogue : 0.360940E-01 + total : 0.617938E+01 + cputime/step: 0.147990E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.341275E-01 0.853187E-02 + dot products : 0.626092E+00 0.156523E+00 + geodesic : 0.553663E-01 0.138416E-01 + ffm_dgemm : 0.189199E-01 0.472999E-02 + fmf_dgemm : 0.509484E-01 0.127371E-01 + m_diagonalize : 0.241590E-02 0.603974E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141225E-01 0.353062E-02 + local pseudopotentials : 0.495124E-02 0.123781E-02 + non-local pseudopotentials : 0.899210E+00 0.224802E+00 + hartree potentials : 0.710011E-03 0.177503E-03 + ion-ion interaction : 0.124028E+01 0.310069E+00 + structure factors : 0.371091E-01 0.927728E-02 + phase factors : 0.700951E-04 0.175238E-04 + masking and packing : 0.477173E-01 0.119293E-01 + queue fft : 0.198014E+00 0.495036E-01 + queue fft (serial) : 0.104777E+00 0.261943E-01 + queue fft (message passing): 0.765605E-01 0.191401E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:29:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 13 -198.14208499 -1.0D+00 2.11827 0.36808 0.02758 0.14549 1254.8 + + + Restricting large step in mode 64 eval= 2.0D+00 step= 1.4D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 2.0D+00 step= 3.4D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 2.0D+00 step= 5.9D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.36 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:29:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992044794826 48.00000000000000 7.9552051737152851E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.945 -0.287 0.738 > + a2=< -0.170 10.897 0.120 > + a3=< -1.447 0.028 11.134 > + reciprocal: b1=< 0.893 0.013 0.116 > + b2=< 0.024 0.577 0.002 > + b3=< -0.059 -0.007 0.557 > + lattice: a= 6.990 b= 10.899 c= 11.228 + alpha= 89.115 beta= 91.349 gamma= 93.171 + omega= 853.8 + + density cutoff= 21.000 fft= 16x 24x 24( 1967 waves 1967 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 1967 waves 1967 per task) + ewald summation: cut radius= 2.23 and 8 + madelung= 1.62986306 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:29:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1988295061E+03 -0.14661E-03 0.92776E-02 + 20 -0.1988304073E+03 -0.45718E-04 0.36728E-03 + 30 -0.1988306893E+03 -0.20585E-04 0.13435E-03 + 40 -0.1988307911E+03 -0.51592E-05 0.46305E-04 + 50 -0.1988308257E+03 -0.27421E-05 0.11881E-04 + 60 -0.1988308480E+03 -0.22706E-05 0.80596E-05 + 70 -0.1988308725E+03 -0.19595E-05 0.19670E-04 + 80 -0.1988308825E+03 -0.37913E-06 0.47960E-05 + 90 -0.1988308840E+03 -0.50982E-07 0.17072E-06 + 100 -0.1988308842E+03 -0.75819E-08 0.17343E-07 + 110 -0.1988308842E+03 -0.24988E-08 0.67571E-08 + 120 -0.1988308842E+03 -0.93756E-09 0.66337E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:29:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1988308842E+03 ( -0.94681E+01/ion) + total orbital energy: 0.5706177451E+01 ( 0.11888E+00/electron) + hartree energy : 0.1088216734E+03 ( 0.22671E+01/electron) + exc-corr energy : -0.5622788270E+02 ( -0.11714E+01/electron) + ion-ion energy : -0.1122396522E+03 ( -0.53447E+01/ion) + + kinetic (planewave) : 0.1725101554E+03 ( 0.35940E+01/electron) + V_local (planewave) : -0.3114549848E+03 ( -0.64886E+01/electron) + V_nl (planewave) : -0.2401932178E+00 ( -0.50040E-02/electron) + V_Coul (planewave) : 0.2176433468E+03 ( 0.45342E+01/electron) + V_xc. (planewave) : -0.7275214664E+02 ( -0.15157E+01/electron) + Virial Coefficient : -0.9669226577E+00 + + orbital energies: + 0.4802800E+00 ( 13.069eV) + 0.4795827E+00 ( 13.050eV) + 0.4609976E+00 ( 12.544eV) + 0.4357839E+00 ( 11.858eV) + 0.4122798E+00 ( 11.219eV) + 0.3990937E+00 ( 10.860eV) + 0.3883911E+00 ( 10.569eV) + 0.3676021E+00 ( 10.003eV) + 0.3589850E+00 ( 9.769eV) + 0.3530228E+00 ( 9.606eV) + 0.3363184E+00 ( 9.152eV) + 0.3105317E+00 ( 8.450eV) + 0.2893109E+00 ( 7.873eV) + 0.2838416E+00 ( 7.724eV) + 0.2796731E+00 ( 7.610eV) + 0.2465892E+00 ( 6.710eV) + 0.2244491E+00 ( 6.108eV) + 0.2180751E+00 ( 5.934eV) + 0.2063068E+00 ( 5.614eV) + 0.1800195E+00 ( 4.899eV) + 0.1745393E+00 ( 4.749eV) + 0.1469906E+00 ( 4.000eV) + 0.1333159E+00 ( 3.628eV) + 0.1218125E+00 ( 3.315eV) + 0.1072666E+00 ( 2.919eV) + 0.9034876E-01 ( 2.459eV) + 0.8190484E-01 ( 2.229eV) + 0.7246761E-01 ( 1.972eV) + 0.6492140E-01 ( 1.767eV) + 0.5576702E-01 ( 1.518eV) + 0.5376153E-01 ( 1.463eV) + 0.4247583E-01 ( 1.156eV) + 0.9484757E-03 ( 0.026eV) + -0.2087984E-01 ( -0.568eV) + -0.2440195E-01 ( -0.664eV) + -0.4868682E-01 ( -1.325eV) + -0.2701745E+00 ( -7.352eV) + -0.2787041E+00 ( -7.584eV) + -0.2908440E+00 ( -7.914eV) + -0.3076941E+00 ( -8.373eV) + -0.3502835E+00 ( -9.532eV) + -0.3837577E+00 ( -10.443eV) + -0.4177122E+00 ( -11.367eV) + -0.4358317E+00 ( -11.860eV) + -0.4794801E+00 ( -13.047eV) + -0.4855984E+00 ( -13.214eV) + -0.5979653E+00 ( -16.272eV) + -0.6125514E+00 ( -16.669eV) + + Total PSPW energy : -0.1988308842E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.306102E+01 + main loop : 0.446364E+02 + epilogue : 0.351300E-01 + total : 0.477325E+02 + cputime/step: 0.168439E+00 ( 265 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.326779E+00 0.123313E-02 + dot products : 0.989234E+01 0.373296E-01 + geodesic : 0.108327E+02 0.408781E-01 + ffm_dgemm : 0.163669E+01 0.617620E-02 + fmf_dgemm : 0.681766E+01 0.257270E-01 + m_diagonalize : 0.128937E+00 0.486555E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.936132E+00 0.353258E-02 + local pseudopotentials : 0.670195E-03 0.252904E-05 + non-local pseudopotentials : 0.111919E+02 0.422335E-01 + hartree potentials : 0.406365E-01 0.153345E-03 + ion-ion interaction : 0.355538E+01 0.134165E-01 + structure factors : 0.338093E+00 0.127582E-02 + phase factors : 0.731945E-04 0.276206E-06 + masking and packing : 0.117580E+01 0.443699E-02 + queue fft : 0.120876E+02 0.456137E-01 + queue fft (serial) : 0.679228E+01 0.256313E-01 + queue fft (message passing): 0.434458E+01 0.163946E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:29:58 2011 <<< + Line search: + step= 0.36 grad=-1.5D+00 hess=-1.3D+00 energy= -198.830884 mode=negative + new step= 0.72 predicted energy= -199.846855 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:29:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995963645902 47.99999999999999 4.0363540982468749E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.938 -0.302 0.789 > + a2=< -0.179 11.032 0.125 > + a3=< -1.448 0.032 11.262 > + reciprocal: b1=< 0.893 0.013 0.115 > + b2=< 0.025 0.570 0.002 > + b3=< -0.063 -0.007 0.550 > + lattice: a= 6.989 b= 11.034 c= 11.354 + alpha= 89.076 beta= 90.847 gamma= 93.325 + omega= 874.0 + + density cutoff= 21.000 fft= 16x 24x 24( 2021 waves 2021 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 2021 waves 2021 per task) + ewald summation: cut radius= 2.22 and 8 + madelung= 1.62267728 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:30:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1994865613E+03 -0.10254E-03 0.89783E-02 + 20 -0.1994871414E+03 -0.30575E-04 0.20325E-03 + 30 -0.1994873034E+03 -0.10412E-04 0.70172E-04 + 40 -0.1994873576E+03 -0.25686E-05 0.23610E-04 + 50 -0.1994873695E+03 -0.49941E-06 0.35124E-05 + 60 -0.1994873717E+03 -0.10556E-06 0.33906E-06 + 70 -0.1994873725E+03 -0.83545E-07 0.22395E-06 + 80 -0.1994873735E+03 -0.94856E-07 0.76807E-06 + - 10 steepest descent iterations performed + 90 -0.1994873739E+03 -0.17029E-07 0.18902E-07 + 100 -0.1994873740E+03 -0.62665E-08 0.17402E-07 + 110 -0.1994873741E+03 -0.72784E-08 0.34315E-07 + - 10 steepest descent iterations performed + 120 -0.1994873741E+03 -0.23780E-08 0.15964E-08 + 130 -0.1994873741E+03 -0.19716E-08 0.56048E-08 + 140 -0.1994873741E+03 -0.13951E-08 0.11990E-07 + 150 -0.1994873741E+03 -0.36141E-09 0.13215E-07 + 160 -0.1994873741E+03 -0.29659E-09 0.14440E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:31:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1994873741E+03 ( -0.94994E+01/ion) + total orbital energy: 0.4696180042E+01 ( 0.97837E-01/electron) + hartree energy : 0.1093932090E+03 ( 0.22790E+01/electron) + exc-corr energy : -0.5601028150E+02 ( -0.11669E+01/electron) + ion-ion energy : -0.1112498241E+03 ( -0.52976E+01/ion) + + kinetic (planewave) : 0.1713102419E+03 ( 0.35690E+01/electron) + V_local (planewave) : -0.3124603143E+03 ( -0.65096E+01/electron) + V_nl (planewave) : -0.4704051353E+00 ( -0.98001E-02/electron) + V_Coul (planewave) : 0.2187864180E+03 ( 0.45581E+01/electron) + V_xc. (planewave) : -0.7246976045E+02 ( -0.15098E+01/electron) + Virial Coefficient : -0.9725866942E+00 + + orbital energies: + 0.4653318E+00 ( 12.662eV) + 0.4646561E+00 ( 12.644eV) + 0.4473332E+00 ( 12.173eV) + 0.4215403E+00 ( 11.471eV) + 0.4022919E+00 ( 10.947eV) + 0.3881449E+00 ( 10.562eV) + 0.3756571E+00 ( 10.222eV) + 0.3541602E+00 ( 9.637eV) + 0.3472734E+00 ( 9.450eV) + 0.3409217E+00 ( 9.277eV) + 0.3241949E+00 ( 8.822eV) + 0.2963441E+00 ( 8.064eV) + 0.2804193E+00 ( 7.631eV) + 0.2740816E+00 ( 7.458eV) + 0.2659348E+00 ( 7.237eV) + 0.2365946E+00 ( 6.438eV) + 0.2137874E+00 ( 5.817eV) + 0.2052628E+00 ( 5.586eV) + 0.1994168E+00 ( 5.426eV) + 0.1678308E+00 ( 4.567eV) + 0.1662348E+00 ( 4.524eV) + 0.1331735E+00 ( 3.624eV) + 0.1215231E+00 ( 3.307eV) + 0.1092408E+00 ( 2.973eV) + 0.9804530E-01 ( 2.668eV) + 0.8212163E-01 ( 2.235eV) + 0.6864185E-01 ( 1.868eV) + 0.6379777E-01 ( 1.736eV) + 0.5443022E-01 ( 1.481eV) + 0.4849054E-01 ( 1.320eV) + 0.4226767E-01 ( 1.150eV) + 0.3037796E-01 ( 0.827eV) + -0.4193290E-02 ( -0.114eV) + -0.2479018E-01 ( -0.675eV) + -0.2740281E-01 ( -0.746eV) + -0.5275222E-01 ( -1.435eV) + -0.2816287E+00 ( -7.664eV) + -0.2907833E+00 ( -7.913eV) + -0.3008652E+00 ( -8.187eV) + -0.3182343E+00 ( -8.660eV) + -0.3628133E+00 ( -9.873eV) + -0.3934637E+00 ( -10.707eV) + -0.4315758E+00 ( -11.744eV) + -0.4485564E+00 ( -12.206eV) + -0.4865251E+00 ( -13.239eV) + -0.4928345E+00 ( -13.411eV) + -0.6058216E+00 ( -16.485eV) + -0.6191924E+00 ( -16.849eV) + + Total PSPW energy : -0.1994873741E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.305642E+01 + main loop : 0.628907E+02 + epilogue : 0.360110E-01 + total : 0.659831E+02 + cputime/step: 0.166378E+00 ( 378 evalulations, 151 linesearches) + + +Time spent doing total step + FFTs : 0.465966E+00 0.123271E-02 + dot products : 0.138775E+02 0.367130E-01 + geodesic : 0.133623E+02 0.353500E-01 + ffm_dgemm : 0.250522E+01 0.662756E-02 + fmf_dgemm : 0.942944E+01 0.249456E-01 + m_diagonalize : 0.168447E+00 0.445628E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.133654E+01 0.353583E-02 + local pseudopotentials : 0.685930E-03 0.181463E-05 + non-local pseudopotentials : 0.166930E+02 0.441613E-01 + hartree potentials : 0.561304E-01 0.148493E-03 + ion-ion interaction : 0.473696E+01 0.125316E-01 + structure factors : 0.503687E+00 0.133251E-02 + phase factors : 0.579357E-04 0.153269E-06 + masking and packing : 0.166238E+01 0.439782E-02 + queue fft : 0.175860E+02 0.465237E-01 + queue fft (serial) : 0.989363E+01 0.261736E-01 + queue fft (message passing): 0.631685E+01 0.167112E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:31:04 2011 <<< + + -------- + Step 14 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.19049997 5.47988675 3.53264595 + 2 Si 14.0000 4.12061490 5.28238162 8.64276991 + 3 Si 14.0000 1.13500908 9.15645466 3.57650008 + 4 Si 14.0000 4.17610579 1.60581371 8.59891578 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.87292487 9.07432799 11.75966400 + 7 Mg 12.0000 3.43819000 1.68794038 0.41575186 + 8 O 8.0000 1.06174391 9.14879895 1.58572223 + 9 O 8.0000 4.24937096 1.61346942 10.58969364 + 10 O 8.0000 4.55323895 7.15600859 1.90121016 + 11 O 8.0000 0.75787592 3.60625978 10.27420570 + 12 O 8.0000 1.11374251 5.47326027 1.54319668 + 13 O 8.0000 4.19737236 5.28900810 10.63221918 + 14 O 8.0000 -0.53211794 10.25060032 4.05201184 + 15 O 8.0000 5.84323281 0.51166804 8.12340402 + 16 O 8.0000 2.94020567 9.90326575 4.45899505 + 17 O 8.0000 2.37090920 0.85900262 7.71642082 + 18 O 8.0000 1.06090991 7.32821351 4.19890611 + 19 O 8.0000 4.25020496 3.43405486 7.97650975 + 20 H 1.0000 4.57470476 7.16991910 2.93682103 + 21 H 1.0000 0.73641011 3.59234927 9.23859483 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 6.938 -0.302 0.789 > + a2=< -0.179 11.032 0.125 > + a3=< -1.448 0.032 11.262 > + a= 6.989 b= 11.034 c= 11.354 + alpha= 89.076 beta= 90.847 gamma= 93.325 + omega= 874.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.893 0.013 0.115 > + b2=< 0.025 0.570 0.002 > + b3=< -0.063 -0.007 0.550 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:31:04 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 6.938 -0.302 0.789 > + a2=< -0.179 11.032 0.125 > + a3=< -1.448 0.032 11.262 > + reciprocal: b1=< 0.893 0.013 0.115 > + b2=< 0.025 0.570 0.002 > + b3=< -0.063 -0.007 0.550 > + lattice: a= 6.989 b= 11.034 c= 11.354 + alpha= 89.076 beta= 90.847 gamma= 93.325 + omega= 874.0 + + density cutoff= 21.000 fft= 16x 24x 24( 2021 waves 2021 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 24( 2021 waves 2021 per task) + ewald summation: cut radius= 2.22 and 8 + madelung= 1.62267728 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:31:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1994873741E+03 -0.23356E-09 0.16681E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:31:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1994873741E+03 ( -0.94994E+01/ion) + total orbital energy: 0.4696177258E+01 ( 0.97837E-01/electron) + hartree energy : 0.1093932062E+03 ( 0.22790E+01/electron) + exc-corr energy : -0.5601028143E+02 ( -0.11669E+01/electron) + ion-ion energy : -0.1112498241E+03 ( -0.52976E+01/ion) + + kinetic (planewave) : 0.1713102432E+03 ( 0.35690E+01/electron) + V_local (planewave) : -0.3124603121E+03 ( -0.65096E+01/electron) + V_nl (planewave) : -0.4704059185E+00 ( -0.98001E-02/electron) + V_Coul (planewave) : 0.2187864124E+03 ( 0.45581E+01/electron) + V_xc. (planewave) : -0.7246976034E+02 ( -0.15098E+01/electron) + Virial Coefficient : -0.9725867107E+00 + + orbital energies: + 0.4653317E+00 ( 12.662eV) + 0.4646560E+00 ( 12.644eV) + 0.4473332E+00 ( 12.173eV) + 0.4215403E+00 ( 11.471eV) + 0.4022919E+00 ( 10.947eV) + 0.3881449E+00 ( 10.562eV) + 0.3756571E+00 ( 10.222eV) + 0.3541601E+00 ( 9.637eV) + 0.3472734E+00 ( 9.450eV) + 0.3409217E+00 ( 9.277eV) + 0.3241948E+00 ( 8.822eV) + 0.2963440E+00 ( 8.064eV) + 0.2804193E+00 ( 7.631eV) + 0.2740816E+00 ( 7.458eV) + 0.2659347E+00 ( 7.237eV) + 0.2365945E+00 ( 6.438eV) + 0.2137873E+00 ( 5.817eV) + 0.2052627E+00 ( 5.586eV) + 0.1994168E+00 ( 5.426eV) + 0.1678308E+00 ( 4.567eV) + 0.1662348E+00 ( 4.524eV) + 0.1331734E+00 ( 3.624eV) + 0.1215231E+00 ( 3.307eV) + 0.1092408E+00 ( 2.973eV) + 0.9804524E-01 ( 2.668eV) + 0.8212159E-01 ( 2.235eV) + 0.6864183E-01 ( 1.868eV) + 0.6379770E-01 ( 1.736eV) + 0.5443022E-01 ( 1.481eV) + 0.4849049E-01 ( 1.320eV) + 0.4226764E-01 ( 1.150eV) + 0.3037795E-01 ( 0.827eV) + -0.4193315E-02 ( -0.114eV) + -0.2479020E-01 ( -0.675eV) + -0.2740281E-01 ( -0.746eV) + -0.5275221E-01 ( -1.435eV) + -0.2816288E+00 ( -7.664eV) + -0.2907833E+00 ( -7.913eV) + -0.3008653E+00 ( -8.187eV) + -0.3182342E+00 ( -8.660eV) + -0.3628134E+00 ( -9.873eV) + -0.3934637E+00 ( -10.707eV) + -0.4315758E+00 ( -11.744eV) + -0.4485564E+00 ( -12.206eV) + -0.4865251E+00 ( -13.239eV) + -0.4928345E+00 ( -13.411eV) + -0.6058216E+00 ( -16.485eV) + -0.6191925E+00 ( -16.849eV) + + Total PSPW energy : -0.1994873741E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.25282 0.19892 0.03226 ) + ( 0.30623 -1.46392 -0.12926 ) + ( -0.47257 -0.13425 -1.83369 ) + =================================================== + |S| = 0.27327E+01 + pressure = -.152E+01 au + = -.446E+03 Mbar + = -.446E+05 GPa + = -.440E+09 atm + + + dE/da = -1.31020 + dE/db = -1.46838 + dE/dc = -1.82319 + dE/dalpha = 1.50927 + dE/dbeta = 2.31572 + dE/dgamma = -1.75163 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.223116E+00 + main loop : 0.570950E+01 + epilogue : 0.353761E-01 + total : 0.596799E+01 + cputime/step: 0.142737E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.331154E-01 0.827885E-02 + dot products : 0.447461E+00 0.111865E+00 + geodesic : 0.940979E-01 0.235245E-01 + ffm_dgemm : 0.174561E-01 0.436401E-02 + fmf_dgemm : 0.496080E-01 0.124020E-01 + m_diagonalize : 0.249505E-02 0.623763E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141690E-01 0.354224E-02 + local pseudopotentials : 0.517774E-02 0.129443E-02 + non-local pseudopotentials : 0.675744E+00 0.168936E+00 + hartree potentials : 0.662804E-03 0.165701E-03 + ion-ion interaction : 0.123783E+01 0.309458E+00 + structure factors : 0.377634E-01 0.944084E-02 + phase factors : 0.607967E-04 0.151992E-04 + masking and packing : 0.462301E-01 0.115575E-01 + queue fft : 0.187491E+00 0.468729E-01 + queue fft (serial) : 0.104595E+00 0.261487E-01 + queue fft (message passing): 0.681639E-01 0.170410E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:31:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 14 -199.48737414 -1.3D+00 1.83369 0.32205 0.04561 0.26912 1374.5 + + + Restricting large step in mode 64 eval= 1.5D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.8D+00 step= 9.2D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 2.1D+00 step= 6.7D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:31:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 16x 24x 24 --> 16x 24x 28 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.008 -0.312 0.825 > + a2=< -0.185 11.102 0.129 > + a3=< -1.449 0.036 11.348 > + reciprocal: b1=< 0.884 0.013 0.113 > + b2=< 0.025 0.566 0.001 > + b3=< -0.065 -0.007 0.545 > + lattice: a= 7.063 b= 11.105 c= 11.441 + alpha= 89.042 beta= 90.569 gamma= 93.400 + omega= 895.6 + + density cutoff= 21.000 fft= 16x 24x 28( 2062 waves 2062 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2062 waves 2062 per task) + ewald summation: cut radius= 2.25 and 8 + madelung= 1.62484318 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:31:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.1999765820E+03 -0.35332E-04 0.67601E-02 + 20 -0.1999767759E+03 -0.14743E-04 0.60734E-04 + 30 -0.1999768568E+03 -0.40196E-05 0.38539E-04 + 40 -0.1999768775E+03 -0.11131E-05 0.71995E-05 + 50 -0.1999768822E+03 -0.18298E-06 0.10930E-05 + 60 -0.1999768830E+03 -0.40168E-07 0.10210E-06 + 70 -0.1999768832E+03 -0.14746E-07 0.40170E-07 + 80 -0.1999768833E+03 -0.34418E-08 0.11380E-07 + 90 -0.1999768833E+03 -0.48755E-09 0.17820E-08 + 100 -0.1999768833E+03 -0.31407E-09 0.74473E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:31:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.1999768833E+03 ( -0.95227E+01/ion) + total orbital energy: 0.3645746229E+01 ( 0.75953E-01/electron) + hartree energy : 0.1095255505E+03 ( 0.22818E+01/electron) + exc-corr energy : -0.5579712121E+02 ( -0.11624E+01/electron) + ion-ion energy : -0.1104951254E+03 ( -0.52617E+01/ion) + + kinetic (planewave) : 0.1701064969E+03 ( 0.35439E+01/electron) + V_local (planewave) : -0.3127111273E+03 ( -0.65148E+01/electron) + V_nl (planewave) : -0.6055568475E+00 ( -0.12616E-01/electron) + V_Coul (planewave) : 0.2190511010E+03 ( 0.45636E+01/electron) + V_xc. (planewave) : -0.7219516761E+02 ( -0.15041E+01/electron) + Virial Coefficient : -0.9785678602E+00 + + orbital energies: + 0.4515986E+00 ( 12.289eV) + 0.4496514E+00 ( 12.236eV) + 0.4320083E+00 ( 11.756eV) + 0.4079481E+00 ( 11.101eV) + 0.3890849E+00 ( 10.588eV) + 0.3745183E+00 ( 10.191eV) + 0.3627579E+00 ( 9.871eV) + 0.3425834E+00 ( 9.322eV) + 0.3350159E+00 ( 9.116eV) + 0.3290632E+00 ( 8.954eV) + 0.3123144E+00 ( 8.499eV) + 0.2848192E+00 ( 7.750eV) + 0.2673538E+00 ( 7.275eV) + 0.2607978E+00 ( 7.097eV) + 0.2556321E+00 ( 6.956eV) + 0.2260025E+00 ( 6.150eV) + 0.2034233E+00 ( 5.535eV) + 0.1955468E+00 ( 5.321eV) + 0.1906629E+00 ( 5.188eV) + 0.1586335E+00 ( 4.317eV) + 0.1532449E+00 ( 4.170eV) + 0.1224705E+00 ( 3.333eV) + 0.1132095E+00 ( 3.081eV) + 0.9989926E-01 ( 2.718eV) + 0.9075996E-01 ( 2.470eV) + 0.7345836E-01 ( 1.999eV) + 0.5717055E-01 ( 1.556eV) + 0.5688072E-01 ( 1.548eV) + 0.4410501E-01 ( 1.200eV) + 0.4078698E-01 ( 1.110eV) + 0.3064910E-01 ( 0.834eV) + 0.1902837E-01 ( 0.518eV) + -0.1218597E-01 ( -0.332eV) + -0.3178863E-01 ( -0.865eV) + -0.3531449E-01 ( -0.961eV) + -0.6139895E-01 ( -1.671eV) + -0.2932679E+00 ( -7.980eV) + -0.3060519E+00 ( -8.328eV) + -0.3117016E+00 ( -8.482eV) + -0.3311281E+00 ( -9.011eV) + -0.3742025E+00 ( -10.183eV) + -0.4032925E+00 ( -10.974eV) + -0.4454733E+00 ( -12.122eV) + -0.4617258E+00 ( -12.564eV) + -0.4972462E+00 ( -13.531eV) + -0.5027824E+00 ( -13.682eV) + -0.6140064E+00 ( -16.708eV) + -0.6266397E+00 ( -17.052eV) + + Total PSPW energy : -0.1999768833E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.353498E+01 + main loop : 0.415980E+02 + epilogue : 0.382969E-01 + total : 0.451713E+02 + cputime/step: 0.196217E+00 ( 212 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.330083E+00 0.155699E-02 + dot products : 0.791078E+01 0.373150E-01 + geodesic : 0.872435E+01 0.411526E-01 + ffm_dgemm : 0.143312E+01 0.676000E-02 + fmf_dgemm : 0.643587E+01 0.303579E-01 + m_diagonalize : 0.101853E+00 0.480437E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.876082E+00 0.413246E-02 + local pseudopotentials : 0.716925E-03 0.338172E-05 + non-local pseudopotentials : 0.100624E+02 0.474641E-01 + hartree potentials : 0.346069E-01 0.163240E-03 + ion-ion interaction : 0.295905E+01 0.139578E-01 + structure factors : 0.294018E+00 0.138688E-02 + phase factors : 0.581741E-04 0.274406E-06 + masking and packing : 0.100303E+01 0.473129E-02 + queue fft : 0.126065E+02 0.594646E-01 + queue fft (serial) : 0.794878E+01 0.374942E-01 + queue fft (message passing): 0.378742E+01 0.178652E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:31:55 2011 <<< + Line search: + step= 0.26 grad=-1.5D+00 hess=-1.8D+00 energy= -199.976883 mode=negative + new step= 0.51 predicted energy= -200.701183 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:31:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.078 -0.322 0.861 > + a2=< -0.190 11.173 0.132 > + a3=< -1.450 0.039 11.435 > + reciprocal: b1=< 0.875 0.014 0.111 > + b2=< 0.025 0.563 0.001 > + b3=< -0.066 -0.008 0.541 > + lattice: a= 7.138 b= 11.175 c= 11.527 + alpha= 89.010 beta= 90.296 gamma= 93.473 + omega= 917.6 + + density cutoff= 21.000 fft= 16x 24x 28( 2104 waves 2104 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2104 waves 2104 per task) + ewald summation: cut radius= 2.27 and 8 + madelung= 1.62696853 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:31:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2004402080E+03 -0.33954E-04 0.64632E-02 + 20 -0.2004404219E+03 -0.18552E-04 0.90942E-04 + 30 -0.2004405386E+03 -0.70282E-05 0.78471E-04 + 40 -0.2004405861E+03 -0.31922E-05 0.25960E-04 + 50 -0.2004406071E+03 -0.15747E-05 0.93787E-05 + 60 -0.2004406193E+03 -0.10215E-05 0.40812E-05 + 70 -0.2004406255E+03 -0.27071E-06 0.18440E-05 + 80 -0.2004406268E+03 -0.74056E-07 0.23939E-06 + 90 -0.2004406272E+03 -0.27110E-07 0.82680E-07 + 100 -0.2004406274E+03 -0.90835E-08 0.40139E-07 + 110 -0.2004406274E+03 -0.13174E-08 0.57090E-08 + 120 -0.2004406274E+03 -0.90279E-09 0.41422E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:32:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2004406274E+03 ( -0.95448E+01/ion) + total orbital energy: 0.2622455498E+01 ( 0.54634E-01/electron) + hartree energy : 0.1096488622E+03 ( 0.22844E+01/electron) + exc-corr energy : -0.5558503045E+02 ( -0.11580E+01/electron) + ion-ion energy : -0.1097510421E+03 ( -0.52262E+01/ion) + + kinetic (planewave) : 0.1689271919E+03 ( 0.35193E+01/electron) + V_local (planewave) : -0.3129508563E+03 ( -0.65198E+01/electron) + V_nl (planewave) : -0.7297525976E+00 ( -0.15203E-01/electron) + V_Coul (planewave) : 0.2192977244E+03 ( 0.45687E+01/electron) + V_xc. (planewave) : -0.7192185185E+02 ( -0.14984E+01/electron) + Virial Coefficient : -0.9844758238E+00 + + orbital energies: + 0.4378862E+00 ( 11.916eV) + 0.4364028E+00 ( 11.875eV) + 0.4163805E+00 ( 11.330eV) + 0.3942134E+00 ( 10.727eV) + 0.3756206E+00 ( 10.221eV) + 0.3606399E+00 ( 9.814eV) + 0.3504400E+00 ( 9.536eV) + 0.3311697E+00 ( 9.012eV) + 0.3227421E+00 ( 8.782eV) + 0.3174806E+00 ( 8.639eV) + 0.3016492E+00 ( 8.208eV) + 0.2735969E+00 ( 7.445eV) + 0.2558529E+00 ( 6.962eV) + 0.2488530E+00 ( 6.772eV) + 0.2448115E+00 ( 6.662eV) + 0.2163238E+00 ( 5.887eV) + 0.1931917E+00 ( 5.257eV) + 0.1862500E+00 ( 5.068eV) + 0.1819743E+00 ( 4.952eV) + 0.1497346E+00 ( 4.075eV) + 0.1389356E+00 ( 3.781eV) + 0.1124427E+00 ( 3.060eV) + 0.1071545E+00 ( 2.916eV) + 0.8800711E-01 ( 2.395eV) + 0.8320234E-01 ( 2.264eV) + 0.6527204E-01 ( 1.776eV) + 0.5022925E-01 ( 1.367eV) + 0.4607251E-01 ( 1.254eV) + 0.3471735E-01 ( 0.945eV) + 0.3259900E-01 ( 0.887eV) + 0.1752868E-01 ( 0.477eV) + 0.7090748E-02 ( 0.193eV) + -0.1987630E-01 ( -0.541eV) + -0.3880942E-01 ( -1.056eV) + -0.4297973E-01 ( -1.170eV) + -0.6936876E-01 ( -1.888eV) + -0.3053706E+00 ( -8.310eV) + -0.3200548E+00 ( -8.709eV) + -0.3231424E+00 ( -8.793eV) + -0.3430190E+00 ( -9.334eV) + -0.3851525E+00 ( -10.481eV) + -0.4127758E+00 ( -11.232eV) + -0.4593355E+00 ( -12.499eV) + -0.4748587E+00 ( -12.922eV) + -0.5059720E+00 ( -13.768eV) + -0.5110778E+00 ( -13.907eV) + -0.6217585E+00 ( -16.919eV) + -0.6336859E+00 ( -17.244eV) + + Total PSPW energy : -0.2004406274E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.350790E+01 + main loop : 0.502646E+02 + epilogue : 0.391939E-01 + total : 0.538117E+02 + cputime/step: 0.199463E+00 ( 252 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.395618E+00 0.156991E-02 + dot products : 0.109028E+02 0.432650E-01 + geodesic : 0.108271E+02 0.429649E-01 + ffm_dgemm : 0.181099E+01 0.718646E-02 + fmf_dgemm : 0.724781E+01 0.287612E-01 + m_diagonalize : 0.125231E+00 0.496948E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.104216E+01 0.413555E-02 + local pseudopotentials : 0.688791E-03 0.273330E-05 + non-local pseudopotentials : 0.121947E+02 0.483916E-01 + hartree potentials : 0.418100E-01 0.165913E-03 + ion-ion interaction : 0.355425E+01 0.141042E-01 + structure factors : 0.357471E+00 0.141853E-02 + phase factors : 0.641346E-04 0.254502E-06 + masking and packing : 0.123012E+01 0.488143E-02 + queue fft : 0.152094E+02 0.603547E-01 + queue fft (serial) : 0.928457E+01 0.368435E-01 + queue fft (message passing): 0.485939E+01 0.192833E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:32:49 2011 <<< + + -------- + Step 15 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.21866216 5.54762200 3.60458241 + 2 Si 14.0000 4.21957474 5.34202265 8.82412026 + 3 Si 14.0000 1.15945325 9.27102898 3.65096030 + 4 Si 14.0000 4.27878366 1.61861567 8.77774236 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.93183790 9.18838445 11.97548158 + 7 Mg 12.0000 3.50639901 1.70126021 0.45322109 + 8 O 8.0000 1.07993855 9.26289381 1.62668987 + 9 O 8.0000 4.35829836 1.62675084 10.80201280 + 10 O 8.0000 4.64318427 7.23652077 1.97617085 + 11 O 8.0000 0.79505263 3.65312388 10.45253182 + 12 O 8.0000 1.13558808 5.54053787 1.58163310 + 13 O 8.0000 4.30264882 5.34910678 10.84706957 + 14 O 8.0000 -0.54053032 10.38319657 4.12066399 + 15 O 8.0000 5.97876723 0.50644808 8.30803868 + 16 O 8.0000 3.00216589 10.02324881 4.56400464 + 17 O 8.0000 2.43607102 0.86639584 7.86469803 + 18 O 8.0000 1.08673032 7.41992026 4.28186976 + 19 O 8.0000 4.35150659 3.46972439 8.14683291 + 20 H 1.0000 4.66756232 7.25084666 3.02906771 + 21 H 1.0000 0.77067459 3.63879799 9.39963495 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.078 -0.322 0.861 > + a2=< -0.190 11.173 0.132 > + a3=< -1.450 0.039 11.435 > + a= 7.138 b= 11.175 c= 11.527 + alpha= 89.010 beta= 90.296 gamma= 93.473 + omega= 917.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.875 0.014 0.111 > + b2=< 0.025 0.563 0.001 > + b3=< -0.066 -0.008 0.541 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:32:49 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.719 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.078 -0.322 0.861 > + a2=< -0.190 11.173 0.132 > + a3=< -1.450 0.039 11.435 > + reciprocal: b1=< 0.875 0.014 0.111 > + b2=< 0.025 0.563 0.001 > + b3=< -0.066 -0.008 0.541 > + lattice: a= 7.138 b= 11.175 c= 11.527 + alpha= 89.010 beta= 90.296 gamma= 93.473 + omega= 917.6 + + density cutoff= 21.000 fft= 16x 24x 28( 2104 waves 2104 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2104 waves 2104 per task) + ewald summation: cut radius= 2.27 and 8 + madelung= 1.62696853 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:32:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2004406274E+03 -0.39837E-09 0.31619E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:32:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2004406274E+03 ( -0.95448E+01/ion) + total orbital energy: 0.2622456148E+01 ( 0.54635E-01/electron) + hartree energy : 0.1096488629E+03 ( 0.22844E+01/electron) + exc-corr energy : -0.5558503056E+02 ( -0.11580E+01/electron) + ion-ion energy : -0.1097510421E+03 ( -0.52262E+01/ion) + + kinetic (planewave) : 0.1689271923E+03 ( 0.35193E+01/electron) + V_local (planewave) : -0.3129508575E+03 ( -0.65198E+01/electron) + V_nl (planewave) : -0.7297524133E+00 ( -0.15203E-01/electron) + V_Coul (planewave) : 0.2192977258E+03 ( 0.45687E+01/electron) + V_xc. (planewave) : -0.7192185199E+02 ( -0.14984E+01/electron) + Virial Coefficient : -0.9844758200E+00 + + orbital energies: + 0.4378861E+00 ( 11.916eV) + 0.4364028E+00 ( 11.875eV) + 0.4163805E+00 ( 11.330eV) + 0.3942135E+00 ( 10.727eV) + 0.3756206E+00 ( 10.221eV) + 0.3606399E+00 ( 9.814eV) + 0.3504400E+00 ( 9.536eV) + 0.3311697E+00 ( 9.012eV) + 0.3227421E+00 ( 8.782eV) + 0.3174806E+00 ( 8.639eV) + 0.3016492E+00 ( 8.208eV) + 0.2735969E+00 ( 7.445eV) + 0.2558529E+00 ( 6.962eV) + 0.2488530E+00 ( 6.772eV) + 0.2448115E+00 ( 6.662eV) + 0.2163238E+00 ( 5.887eV) + 0.1931918E+00 ( 5.257eV) + 0.1862500E+00 ( 5.068eV) + 0.1819743E+00 ( 4.952eV) + 0.1497346E+00 ( 4.075eV) + 0.1389356E+00 ( 3.781eV) + 0.1124427E+00 ( 3.060eV) + 0.1071545E+00 ( 2.916eV) + 0.8800712E-01 ( 2.395eV) + 0.8320234E-01 ( 2.264eV) + 0.6527205E-01 ( 1.776eV) + 0.5022926E-01 ( 1.367eV) + 0.4607252E-01 ( 1.254eV) + 0.3471737E-01 ( 0.945eV) + 0.3259901E-01 ( 0.887eV) + 0.1752868E-01 ( 0.477eV) + 0.7090755E-02 ( 0.193eV) + -0.1987629E-01 ( -0.541eV) + -0.3880942E-01 ( -1.056eV) + -0.4297972E-01 ( -1.170eV) + -0.6936875E-01 ( -1.888eV) + -0.3053706E+00 ( -8.310eV) + -0.3200548E+00 ( -8.709eV) + -0.3231424E+00 ( -8.793eV) + -0.3430190E+00 ( -9.334eV) + -0.3851525E+00 ( -10.481eV) + -0.4127758E+00 ( -11.232eV) + -0.4593355E+00 ( -12.499eV) + -0.4748587E+00 ( -12.922eV) + -0.5059720E+00 ( -13.768eV) + -0.5110778E+00 ( -13.907eV) + -0.6217585E+00 ( -16.919eV) + -0.6336859E+00 ( -17.244eV) + + Total PSPW energy : -0.2004406274E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -1.05334 0.19424 0.02718 ) + ( 0.29418 -1.30863 -0.12354 ) + ( -0.41497 -0.12558 -1.61626 ) + =================================================== + |S| = 0.24005E+01 + pressure = -.133E+01 au + = -.390E+03 Mbar + = -.390E+05 GPa + = -.385E+09 atm + + + dE/da = -1.10791 + dE/db = -1.31314 + dE/dc = -1.60726 + dE/dalpha = 1.45411 + dE/dbeta = 2.05646 + dE/dgamma = -1.75137 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.226104E+00 + main loop : 0.633340E+01 + epilogue : 0.390351E-01 + total : 0.659854E+01 + cputime/step: 0.158335E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.428345E-01 0.107086E-01 + dot products : 0.467380E+00 0.116845E+00 + geodesic : 0.546272E-01 0.136568E-01 + ffm_dgemm : 0.183551E-01 0.458878E-02 + fmf_dgemm : 0.507019E-01 0.126755E-01 + m_diagonalize : 0.237823E-02 0.594556E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.165529E-01 0.413823E-02 + local pseudopotentials : 0.519896E-02 0.129974E-02 + non-local pseudopotentials : 0.714966E+00 0.178742E+00 + hartree potentials : 0.682354E-03 0.170588E-03 + ion-ion interaction : 0.123864E+01 0.309661E+00 + structure factors : 0.396211E-01 0.990528E-02 + phase factors : 0.619888E-04 0.154972E-04 + masking and packing : 0.475836E-01 0.118959E-01 + queue fft : 0.238111E+00 0.595276E-01 + queue fft (serial) : 0.146063E+00 0.365157E-01 + queue fft (message passing): 0.753443E-01 0.188361E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:32:55 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 15 -200.44062744 -9.5D-01 1.61626 0.28291 0.03236 0.17345 1480.1 + + + Restricting large step in mode 64 eval= 1.5D+00 step= 9.4D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.6D+00 step= 9.8D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 1.9D+00 step= 5.2D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.24 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:32:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.154 -0.332 0.895 > + a2=< -0.196 11.242 0.136 > + a3=< -1.450 0.042 11.508 > + reciprocal: b1=< 0.865 0.014 0.109 > + b2=< 0.026 0.559 0.001 > + b3=< -0.068 -0.008 0.538 > + lattice: a= 7.217 b= 11.245 c= 11.599 + alpha= 88.980 beta= 90.064 gamma= 93.538 + omega= 939.4 + + density cutoff= 21.000 fft= 16x 24x 28( 2162 waves 2162 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2162 waves 2162 per task) + ewald summation: cut radius= 2.30 and 8 + madelung= 1.62991688 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:32:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2009189706E+03 -0.44019E-04 0.73055E-02 + 20 -0.2009192300E+03 -0.16668E-04 0.83195E-04 + 30 -0.2009193290E+03 -0.77874E-05 0.49049E-04 + 40 -0.2009194177E+03 -0.77676E-05 0.89572E-04 + 50 -0.2009194606E+03 -0.23068E-05 0.25871E-04 + 60 -0.2009194736E+03 -0.84603E-06 0.20665E-05 + 70 -0.2009194786E+03 -0.24010E-06 0.90980E-06 + 80 -0.2009194796E+03 -0.43647E-07 0.19693E-06 + 90 -0.2009194798E+03 -0.85258E-08 0.21153E-07 + 100 -0.2009194799E+03 -0.18280E-08 0.60003E-08 + 110 -0.2009194799E+03 -0.84515E-09 0.21960E-08 + 120 -0.2009194799E+03 -0.86385E-09 0.15480E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:33:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2009194799E+03 ( -0.95676E+01/ion) + total orbital energy: 0.1650001203E+01 ( 0.34375E-01/electron) + hartree energy : 0.1097996064E+03 ( 0.22875E+01/electron) + exc-corr energy : -0.5539534467E+02 ( -0.11541E+01/electron) + ion-ion energy : -0.1090526825E+03 ( -0.51930E+01/ion) + + kinetic (planewave) : 0.1679683925E+03 ( 0.34993E+01/electron) + V_local (planewave) : -0.3133032967E+03 ( -0.65272E+01/electron) + V_nl (planewave) : -0.9361549883E+00 ( -0.19503E-01/electron) + V_Coul (planewave) : 0.2195992129E+03 ( 0.45750E+01/electron) + V_xc. (planewave) : -0.7167815252E+02 ( -0.14933E+01/electron) + Virial Coefficient : -0.9901767161E+00 + + orbital energies: + 0.4247347E+00 ( 11.558eV) + 0.4237543E+00 ( 11.531eV) + 0.4010945E+00 ( 10.914eV) + 0.3809265E+00 ( 10.366eV) + 0.3600800E+00 ( 9.798eV) + 0.3446182E+00 ( 9.378eV) + 0.3387470E+00 ( 9.218eV) + 0.3191953E+00 ( 8.686eV) + 0.3099697E+00 ( 8.435eV) + 0.3060719E+00 ( 8.329eV) + 0.2908845E+00 ( 7.915eV) + 0.2640671E+00 ( 7.186eV) + 0.2453919E+00 ( 6.678eV) + 0.2370138E+00 ( 6.450eV) + 0.2359623E+00 ( 6.421eV) + 0.2061020E+00 ( 5.608eV) + 0.1844237E+00 ( 5.018eV) + 0.1778739E+00 ( 4.840eV) + 0.1731791E+00 ( 4.712eV) + 0.1397313E+00 ( 3.802eV) + 0.1271651E+00 ( 3.460eV) + 0.1043532E+00 ( 2.840eV) + 0.1028739E+00 ( 2.799eV) + 0.7697882E-01 ( 2.095eV) + 0.7538441E-01 ( 2.051eV) + 0.5728931E-01 ( 1.559eV) + 0.4271249E-01 ( 1.162eV) + 0.3630401E-01 ( 0.988eV) + 0.2602461E-01 ( 0.708eV) + 0.2356220E-01 ( 0.641eV) + 0.6121004E-02 ( 0.167eV) + -0.3885761E-02 ( -0.106eV) + -0.2847856E-01 ( -0.775eV) + -0.4653618E-01 ( -1.266eV) + -0.5053378E-01 ( -1.375eV) + -0.7730937E-01 ( -2.104eV) + -0.3157056E+00 ( -8.591eV) + -0.3330060E+00 ( -9.062eV) + -0.3330341E+00 ( -9.062eV) + -0.3541854E+00 ( -9.638eV) + -0.3941447E+00 ( -10.725eV) + -0.4205284E+00 ( -11.443eV) + -0.4716551E+00 ( -12.834eV) + -0.4866649E+00 ( -13.243eV) + -0.5141376E+00 ( -13.991eV) + -0.5188127E+00 ( -14.118eV) + -0.6288692E+00 ( -17.113eV) + -0.6401027E+00 ( -17.418eV) + + Total PSPW energy : -0.2009194799E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.351194E+01 + main loop : 0.510885E+02 + epilogue : 0.416241E-01 + total : 0.546421E+02 + cputime/step: 0.202732E+00 ( 252 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.390430E+00 0.154933E-02 + dot products : 0.111432E+02 0.442189E-01 + geodesic : 0.114208E+02 0.453205E-01 + ffm_dgemm : 0.187029E+01 0.742177E-02 + fmf_dgemm : 0.753261E+01 0.298913E-01 + m_diagonalize : 0.123603E+00 0.490489E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.104145E+01 0.413273E-02 + local pseudopotentials : 0.702143E-03 0.278628E-05 + non-local pseudopotentials : 0.129677E+02 0.514592E-01 + hartree potentials : 0.434833E-01 0.172553E-03 + ion-ion interaction : 0.355559E+01 0.141095E-01 + structure factors : 0.362534E+00 0.143863E-02 + phase factors : 0.653267E-04 0.259233E-06 + masking and packing : 0.122741E+01 0.487068E-02 + queue fft : 0.148482E+02 0.589214E-01 + queue fft (serial) : 0.921137E+01 0.365530E-01 + queue fft (message passing): 0.460162E+01 0.182604E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:33:50 2011 <<< + Line search: + step= 0.24 grad=-1.3D+00 hess=-2.9D+00 energy= -200.919480 mode=negative + new step= 0.49 predicted energy= -201.742623 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:33:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.230 -0.341 0.928 > + a2=< -0.201 11.312 0.139 > + a3=< -1.451 0.046 11.580 > + reciprocal: b1=< 0.856 0.014 0.107 > + b2=< 0.026 0.556 0.001 > + b3=< -0.069 -0.008 0.534 > + lattice: a= 7.297 b= 11.314 c= 11.671 + alpha= 88.951 beta= 89.837 gamma= 93.601 + omega= 961.5 + + density cutoff= 21.000 fft= 16x 24x 28( 2217 waves 2217 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2217 waves 2217 per task) + ewald summation: cut radius= 2.32 and 8 + madelung= 1.63279095 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:33:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2013528589E+03 -0.32802E-04 0.66544E-02 + 20 -0.2013530692E+03 -0.18332E-04 0.61312E-04 + 30 -0.2013531901E+03 -0.74223E-05 0.60563E-04 + 40 -0.2013532408E+03 -0.35119E-05 0.23401E-04 + 50 -0.2013532605E+03 -0.13066E-05 0.61005E-05 + 60 -0.2013532696E+03 -0.66264E-06 0.16646E-05 + 70 -0.2013532736E+03 -0.19074E-06 0.87588E-06 + 80 -0.2013532745E+03 -0.49962E-07 0.26477E-06 + 90 -0.2013532748E+03 -0.22225E-07 0.17416E-06 + 100 -0.2013532750E+03 -0.61519E-08 0.75374E-07 + 110 -0.2013532750E+03 -0.12778E-08 0.75620E-08 + 120 -0.2013532750E+03 -0.85105E-09 0.62829E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:34:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2013532750E+03 ( -0.95883E+01/ion) + total orbital energy: 0.7357418513E+00 ( 0.15328E-01/electron) + hartree energy : 0.1099558989E+03 ( 0.22907E+01/electron) + exc-corr energy : -0.5520751522E+02 ( -0.11502E+01/electron) + ion-ion energy : -0.1083621106E+03 ( -0.51601E+01/ion) + + kinetic (planewave) : 0.1669776124E+03 ( 0.34787E+01/electron) + V_local (planewave) : -0.3136169974E+03 ( -0.65337E+01/electron) + V_nl (planewave) : -0.1100163141E+01 ( -0.22920E-01/electron) + V_Coul (planewave) : 0.2199117979E+03 ( 0.45815E+01/electron) + V_xc. (planewave) : -0.7143650790E+02 ( -0.14883E+01/electron) + Virial Coefficient : -0.9955937695E+00 + + orbital energies: + 0.4125130E+00 ( 11.225eV) + 0.4106055E+00 ( 11.173eV) + 0.3869241E+00 ( 10.529eV) + 0.3681863E+00 ( 10.019eV) + 0.3476632E+00 ( 9.460eV) + 0.3321975E+00 ( 9.040eV) + 0.3268163E+00 ( 8.893eV) + 0.3082480E+00 ( 8.388eV) + 0.2986044E+00 ( 8.126eV) + 0.2946591E+00 ( 8.018eV) + 0.2811505E+00 ( 7.651eV) + 0.2549550E+00 ( 6.938eV) + 0.2346352E+00 ( 6.385eV) + 0.2275879E+00 ( 6.193eV) + 0.2252476E+00 ( 6.129eV) + 0.1974664E+00 ( 5.373eV) + 0.1763916E+00 ( 4.800eV) + 0.1701502E+00 ( 4.630eV) + 0.1653489E+00 ( 4.499eV) + 0.1316232E+00 ( 3.582eV) + 0.1165674E+00 ( 3.172eV) + 0.9869554E-01 ( 2.686eV) + 0.9740346E-01 ( 2.651eV) + 0.6733363E-01 ( 1.832eV) + 0.6649696E-01 ( 1.809eV) + 0.4934772E-01 ( 1.343eV) + 0.3659954E-01 ( 0.996eV) + 0.2740310E-01 ( 0.746eV) + 0.1760657E-01 ( 0.479eV) + 0.1563922E-01 ( 0.426eV) + -0.6599033E-02 ( -0.180eV) + -0.1520540E-01 ( -0.414eV) + -0.3587591E-01 ( -0.976eV) + -0.5303243E-01 ( -1.443eV) + -0.5842248E-01 ( -1.590eV) + -0.8492344E-01 ( -2.311eV) + -0.3252166E+00 ( -8.850eV) + -0.3420718E+00 ( -9.308eV) + -0.3454643E+00 ( -9.401eV) + -0.3649384E+00 ( -9.931eV) + -0.4029487E+00 ( -10.965eV) + -0.4281269E+00 ( -11.650eV) + -0.4834461E+00 ( -13.155eV) + -0.4979366E+00 ( -13.550eV) + -0.5226216E+00 ( -14.221eV) + -0.5268728E+00 ( -14.337eV) + -0.6359757E+00 ( -17.306eV) + -0.6465180E+00 ( -17.593eV) + + Total PSPW energy : -0.2013532750E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.350651E+01 + main loop : 0.514613E+02 + epilogue : 0.415139E-01 + total : 0.550093E+02 + cputime/step: 0.201809E+00 ( 255 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.395957E+00 0.155277E-02 + dot products : 0.113470E+02 0.444981E-01 + geodesic : 0.114845E+02 0.450371E-01 + ffm_dgemm : 0.196665E+01 0.771236E-02 + fmf_dgemm : 0.768484E+01 0.301366E-01 + m_diagonalize : 0.124415E+00 0.487901E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.105351E+01 0.413142E-02 + local pseudopotentials : 0.811815E-03 0.318359E-05 + non-local pseudopotentials : 0.129164E+02 0.506526E-01 + hartree potentials : 0.425200E-01 0.166745E-03 + ion-ion interaction : 0.355797E+01 0.139528E-01 + structure factors : 0.366618E+00 0.143772E-02 + phase factors : 0.548363E-04 0.215044E-06 + masking and packing : 0.126842E+01 0.497418E-02 + queue fft : 0.151425E+02 0.593823E-01 + queue fft (serial) : 0.937957E+01 0.367826E-01 + queue fft (message passing): 0.473598E+01 0.185725E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:34:45 2011 <<< + + -------- + Step 16 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.25001194 5.61467547 3.66654103 + 2 Si 14.0000 4.32772169 5.40129114 8.98079902 + 3 Si 14.0000 1.18726978 9.38440573 3.71519967 + 4 Si 14.0000 4.39046385 1.63156088 8.93214039 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 1.99728595 9.30112917 12.15952959 + 7 Mg 12.0000 3.58044767 1.71483744 0.48781046 + 8 O 8.0000 1.10090779 9.37583818 1.66262664 + 9 O 8.0000 4.47682584 1.64012843 10.98471342 + 10 O 8.0000 4.74154167 7.31665753 2.04361113 + 11 O 8.0000 0.83619196 3.69930908 10.60372893 + 12 O 8.0000 1.16001816 5.60718008 1.61527995 + 13 O 8.0000 4.41771547 5.40878652 11.03206011 + 14 O 8.0000 -0.54810166 10.51418766 4.17865720 + 15 O 8.0000 6.12583529 0.50177895 8.46868286 + 16 O 8.0000 3.07071380 10.14216972 4.65556812 + 17 O 8.0000 2.50701983 0.87379689 7.99177194 + 18 O 8.0000 1.11581954 7.51065272 4.35311718 + 19 O 8.0000 4.46191409 3.50531389 8.29422288 + 20 H 1.0000 4.76911642 7.33137050 3.11110209 + 21 H 1.0000 0.80861721 3.68459610 9.53623797 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.230 -0.341 0.928 > + a2=< -0.201 11.312 0.139 > + a3=< -1.451 0.046 11.580 > + a= 7.297 b= 11.314 c= 11.671 + alpha= 88.951 beta= 89.837 gamma= 93.601 + omega= 961.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.856 0.014 0.107 > + b2=< 0.026 0.556 0.001 > + b3=< -0.069 -0.008 0.534 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:34:45 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.230 -0.341 0.928 > + a2=< -0.201 11.312 0.139 > + a3=< -1.451 0.046 11.580 > + reciprocal: b1=< 0.856 0.014 0.107 > + b2=< 0.026 0.556 0.001 > + b3=< -0.069 -0.008 0.534 > + lattice: a= 7.297 b= 11.314 c= 11.671 + alpha= 88.951 beta= 89.837 gamma= 93.601 + omega= 961.5 + + density cutoff= 21.000 fft= 16x 24x 28( 2217 waves 2217 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2217 waves 2217 per task) + ewald summation: cut radius= 2.32 and 8 + madelung= 1.63279095 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:34:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2013532750E+03 -0.42954E-09 0.33998E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:34:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2013532750E+03 ( -0.95883E+01/ion) + total orbital energy: 0.7357410819E+00 ( 0.15328E-01/electron) + hartree energy : 0.1099558982E+03 ( 0.22907E+01/electron) + exc-corr energy : -0.5520751521E+02 ( -0.11502E+01/electron) + ion-ion energy : -0.1083621106E+03 ( -0.51601E+01/ion) + + kinetic (planewave) : 0.1669776131E+03 ( 0.34787E+01/electron) + V_local (planewave) : -0.3136169967E+03 ( -0.65337E+01/electron) + V_nl (planewave) : -0.1100163778E+01 ( -0.22920E-01/electron) + V_Coul (planewave) : 0.2199117963E+03 ( 0.45815E+01/electron) + V_xc. (planewave) : -0.7143650788E+02 ( -0.14883E+01/electron) + Virial Coefficient : -0.9955937741E+00 + + orbital energies: + 0.4125130E+00 ( 11.225eV) + 0.4106054E+00 ( 11.173eV) + 0.3869241E+00 ( 10.529eV) + 0.3681863E+00 ( 10.019eV) + 0.3476632E+00 ( 9.460eV) + 0.3321975E+00 ( 9.040eV) + 0.3268163E+00 ( 8.893eV) + 0.3082480E+00 ( 8.388eV) + 0.2986044E+00 ( 8.126eV) + 0.2946591E+00 ( 8.018eV) + 0.2811505E+00 ( 7.651eV) + 0.2549549E+00 ( 6.938eV) + 0.2346352E+00 ( 6.385eV) + 0.2275879E+00 ( 6.193eV) + 0.2252476E+00 ( 6.129eV) + 0.1974664E+00 ( 5.373eV) + 0.1763916E+00 ( 4.800eV) + 0.1701502E+00 ( 4.630eV) + 0.1653489E+00 ( 4.499eV) + 0.1316232E+00 ( 3.582eV) + 0.1165674E+00 ( 3.172eV) + 0.9869552E-01 ( 2.686eV) + 0.9740344E-01 ( 2.651eV) + 0.6733361E-01 ( 1.832eV) + 0.6649696E-01 ( 1.809eV) + 0.4934770E-01 ( 1.343eV) + 0.3659952E-01 ( 0.996eV) + 0.2740309E-01 ( 0.746eV) + 0.1760656E-01 ( 0.479eV) + 0.1563921E-01 ( 0.426eV) + -0.6599015E-02 ( -0.180eV) + -0.1520538E-01 ( -0.414eV) + -0.3587590E-01 ( -0.976eV) + -0.5303242E-01 ( -1.443eV) + -0.5842247E-01 ( -1.590eV) + -0.8492342E-01 ( -2.311eV) + -0.3252166E+00 ( -8.850eV) + -0.3420718E+00 ( -9.308eV) + -0.3454643E+00 ( -9.401eV) + -0.3649384E+00 ( -9.931eV) + -0.4029487E+00 ( -10.965eV) + -0.4281269E+00 ( -11.650eV) + -0.4834461E+00 ( -13.155eV) + -0.4979366E+00 ( -13.550eV) + -0.5226216E+00 ( -14.221eV) + -0.5268728E+00 ( -14.337eV) + -0.6359757E+00 ( -17.306eV) + -0.6465180E+00 ( -17.593eV) + + Total PSPW energy : -0.2013532750E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.89327 0.17962 0.02014 ) + ( 0.26801 -1.16004 -0.11465 ) + ( -0.37409 -0.11506 -1.45472 ) + =================================================== + |S| = 0.21285E+01 + pressure = -.117E+01 au + = -.344E+03 Mbar + = -.344E+05 GPa + = -.340E+09 atm + + + dE/da = -0.94514 + dE/db = -1.16438 + dE/dc = -1.44637 + dE/dalpha = 1.36123 + dE/dbeta = 1.90142 + dE/dgamma = -1.64283 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.227621E+00 + main loop : 0.631917E+01 + epilogue : 0.421031E-01 + total : 0.658889E+01 + cputime/step: 0.157979E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.422556E-01 0.105639E-01 + dot products : 0.460275E+00 0.115069E+00 + geodesic : 0.582750E-01 0.145687E-01 + ffm_dgemm : 0.200737E-01 0.501841E-02 + fmf_dgemm : 0.541201E-01 0.135300E-01 + m_diagonalize : 0.234389E-02 0.585973E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.165060E-01 0.412649E-02 + local pseudopotentials : 0.552392E-02 0.138098E-02 + non-local pseudopotentials : 0.708544E+00 0.177136E+00 + hartree potentials : 0.711441E-03 0.177860E-03 + ion-ion interaction : 0.123955E+01 0.309887E+00 + structure factors : 0.399399E-01 0.998497E-02 + phase factors : 0.660419E-04 0.165105E-04 + masking and packing : 0.490029E-01 0.122507E-01 + queue fft : 0.235843E+00 0.589607E-01 + queue fft (serial) : 0.146705E+00 0.366762E-01 + queue fft (message passing): 0.730987E-01 0.182747E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:34:52 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 16 -201.35327499 -9.1D-01 1.45472 0.25085 0.03083 0.15176 1596.4 + + + Restricting large step in mode 64 eval= 1.4D+00 step= 8.9D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.6D+00 step= 1.0D+00 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.25 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:34:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.309 -0.350 0.962 > + a2=< -0.206 11.378 0.142 > + a3=< -1.451 0.049 11.637 > + reciprocal: b1=< 0.846 0.014 0.106 > + b2=< 0.026 0.553 0.001 > + b3=< -0.070 -0.008 0.531 > + lattice: a= 7.380 b= 11.381 c= 11.727 + alpha= 88.924 beta= 89.625 gamma= 93.657 + omega= 982.8 + + density cutoff= 21.000 fft= 16x 24x 28( 2260 waves 2260 per task) + wavefnc cutoff= 21.000 fft= 16x 24x 28( 2260 waves 2260 per task) + ewald summation: cut radius= 2.35 and 8 + madelung= 1.63632029 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:34:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2017054676E+03 -0.27372E-04 0.57685E-02 + 20 -0.2017056006E+03 -0.88377E-05 0.31553E-04 + 30 -0.2017056464E+03 -0.25183E-05 0.17791E-04 + 40 -0.2017056642E+03 -0.12756E-05 0.76974E-05 + 50 -0.2017056734E+03 -0.71748E-06 0.43486E-05 + 60 -0.2017056784E+03 -0.40040E-06 0.15233E-05 + 70 -0.2017056811E+03 -0.14518E-06 0.74637E-06 + 80 -0.2017056818E+03 -0.36957E-07 0.14770E-06 + 90 -0.2017056820E+03 -0.83089E-08 0.24830E-07 + 100 -0.2017056821E+03 -0.35142E-08 0.17366E-07 + 110 -0.2017056821E+03 -0.15534E-08 0.81898E-08 + 120 -0.2017056821E+03 -0.32870E-09 0.24130E-08 + 130 -0.2017056821E+03 -0.26633E-09 0.30433E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:35:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2017056821E+03 ( -0.96050E+01/ion) + total orbital energy: -0.1334221094E+00 ( -0.27796E-02/electron) + hartree energy : 0.1100131284E+03 ( 0.22919E+01/electron) + exc-corr energy : -0.5502626811E+02 ( -0.11464E+01/electron) + ion-ion energy : -0.1077361436E+03 ( -0.51303E+01/ion) + + kinetic (planewave) : 0.1659929417E+03 ( 0.34582E+01/electron) + V_local (planewave) : -0.3137434465E+03 ( -0.65363E+01/electron) + V_nl (planewave) : -0.1205894107E+01 ( -0.25123E-01/electron) + V_Coul (planewave) : 0.2200262569E+03 ( 0.45839E+01/electron) + V_xc. (planewave) : -0.7120328019E+02 ( -0.14834E+01/electron) + Virial Coefficient : -0.1000803782E+01 + + orbital energies: + 0.4011682E+00 ( 10.916eV) + 0.3997154E+00 ( 10.877eV) + 0.3741586E+00 ( 10.181eV) + 0.3564860E+00 ( 9.701eV) + 0.3359794E+00 ( 9.143eV) + 0.3204676E+00 ( 8.720eV) + 0.3164217E+00 ( 8.610eV) + 0.2977428E+00 ( 8.102eV) + 0.2879621E+00 ( 7.836eV) + 0.2837529E+00 ( 7.721eV) + 0.2712843E+00 ( 7.382eV) + 0.2465749E+00 ( 6.710eV) + 0.2243261E+00 ( 6.104eV) + 0.2194570E+00 ( 5.972eV) + 0.2142725E+00 ( 5.831eV) + 0.1888836E+00 ( 5.140eV) + 0.1693303E+00 ( 4.608eV) + 0.1621164E+00 ( 4.411eV) + 0.1572497E+00 ( 4.279eV) + 0.1237515E+00 ( 3.367eV) + 0.1062261E+00 ( 2.891eV) + 0.9510185E-01 ( 2.588eV) + 0.9095360E-01 ( 2.475eV) + 0.5972047E-01 ( 1.625eV) + 0.5655722E-01 ( 1.539eV) + 0.4141749E-01 ( 1.127eV) + 0.3028746E-01 ( 0.824eV) + 0.1997700E-01 ( 0.544eV) + 0.9751264E-02 ( 0.265eV) + 0.7597088E-02 ( 0.207eV) + -0.1823223E-01 ( -0.496eV) + -0.2592273E-01 ( -0.705eV) + -0.4272949E-01 ( -1.163eV) + -0.5934331E-01 ( -1.615eV) + -0.6609835E-01 ( -1.799eV) + -0.9238429E-01 ( -2.514eV) + -0.3347768E+00 ( -9.110eV) + -0.3513295E+00 ( -9.560eV) + -0.3573050E+00 ( -9.723eV) + -0.3754259E+00 ( -10.216eV) + -0.4115013E+00 ( -11.198eV) + -0.4356053E+00 ( -11.854eV) + -0.4945718E+00 ( -13.458eV) + -0.5085088E+00 ( -13.837eV) + -0.5310088E+00 ( -14.450eV) + -0.5349135E+00 ( -14.556eV) + -0.6428847E+00 ( -17.494eV) + -0.6528600E+00 ( -17.765eV) + + Total PSPW energy : -0.2017056821E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.351103E+01 + main loop : 0.556146E+02 + epilogue : 0.407522E-01 + total : 0.591664E+02 + cputime/step: 0.200775E+00 ( 277 evalulations, 121 linesearches) + + +Time spent doing total step + FFTs : 0.427656E+00 0.154388E-02 + dot products : 0.123687E+02 0.446525E-01 + geodesic : 0.118446E+02 0.427602E-01 + ffm_dgemm : 0.217792E+01 0.786252E-02 + fmf_dgemm : 0.820243E+01 0.296117E-01 + m_diagonalize : 0.134114E+00 0.484166E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114308E+01 0.412665E-02 + local pseudopotentials : 0.729084E-03 0.263207E-05 + non-local pseudopotentials : 0.142148E+02 0.513170E-01 + hartree potentials : 0.473142E-01 0.170809E-03 + ion-ion interaction : 0.385476E+01 0.139161E-01 + structure factors : 0.409028E+00 0.147664E-02 + phase factors : 0.548363E-04 0.197965E-06 + masking and packing : 0.138114E+01 0.498605E-02 + queue fft : 0.165172E+02 0.596287E-01 + queue fft (serial) : 0.102230E+02 0.369061E-01 + queue fft (message passing): 0.518483E+01 0.187178E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:35:51 2011 <<< + Line search: + step= 0.25 grad=-9.9D-01 hess=-1.7D+00 energy= -201.705682 mode=negative + new step= 0.50 predicted energy= -202.268566 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:35:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 16x 24x 28 --> 16x 28x 28 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.388 -0.359 0.995 > + a2=< -0.212 11.445 0.145 > + a3=< -1.452 0.052 11.694 > + reciprocal: b1=< 0.837 0.014 0.104 > + b2=< 0.027 0.549 0.001 > + b3=< -0.072 -0.008 0.528 > + lattice: a= 7.463 b= 11.448 c= 11.784 + alpha= 88.897 beta= 89.417 gamma= 93.712 + omega= 1004.4 + + density cutoff= 21.000 fft= 16x 28x 28( 2316 waves 2316 per task) + wavefnc cutoff= 21.000 fft= 16x 28x 28( 2316 waves 2316 per task) + ewald summation: cut radius= 2.38 and 8 + madelung= 1.63974781 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:35:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2020287677E+03 -0.29163E-04 0.58534E-02 + 20 -0.2020289091E+03 -0.86198E-05 0.24840E-04 + 30 -0.2020289569E+03 -0.28281E-05 0.13447E-04 + 40 -0.2020289864E+03 -0.31496E-05 0.14799E-04 + - 10 steepest descent iterations performed + 50 -0.2020290000E+03 -0.97658E-06 0.11820E-05 + 60 -0.2020290107E+03 -0.11426E-05 0.34054E-05 + - 10 steepest descent iterations performed + 70 -0.2020290162E+03 -0.44570E-06 0.55066E-06 + 80 -0.2020290205E+03 -0.28303E-06 0.18389E-05 + 90 -0.2020290274E+03 -0.51135E-06 0.69765E-05 + - 10 steepest descent iterations performed + 100 -0.2020290297E+03 -0.10332E-06 0.22148E-06 + 110 -0.2020290303E+03 -0.42229E-07 0.12829E-06 + 120 -0.2020290306E+03 -0.27517E-07 0.85028E-07 + 130 -0.2020290313E+03 -0.42325E-07 0.78225E-06 + - 10 steepest descent iterations performed + 140 -0.2020290315E+03 -0.88774E-08 0.16005E-07 + 150 -0.2020290316E+03 -0.40657E-08 0.18914E-07 + 160 -0.2020290316E+03 -0.29462E-08 0.13300E-07 + 170 -0.2020290317E+03 -0.24190E-08 0.33762E-07 + 180 -0.2020290317E+03 -0.21859E-08 0.35695E-07 + 190 -0.2020290317E+03 -0.96307E-09 0.12877E-07 + 200 -0.2020290317E+03 -0.72642E-09 0.31786E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:37:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2020290317E+03 ( -0.96204E+01/ion) + total orbital energy: -0.9708452520E+00 ( -0.20226E-01/electron) + hartree energy : 0.1100612743E+03 ( 0.22929E+01/electron) + exc-corr energy : -0.5482537498E+02 ( -0.11422E+01/electron) + ion-ion energy : -0.1071152468E+03 ( -0.51007E+01/ion) + + kinetic (planewave) : 0.1650075287E+03 ( 0.34377E+01/electron) + V_local (planewave) : -0.3138516610E+03 ( -0.65386E+01/electron) + V_nl (planewave) : -0.1305552003E+01 ( -0.27199E-01/electron) + V_Coul (planewave) : 0.2201225487E+03 ( 0.45859E+01/electron) + V_xc. (planewave) : -0.7094370966E+02 ( -0.14780E+01/electron) + Virial Coefficient : -0.1005883642E+01 + + orbital energies: + 0.3910662E+00 ( 10.642eV) + 0.3900439E+00 ( 10.614eV) + 0.3604634E+00 ( 9.809eV) + 0.3441512E+00 ( 9.365eV) + 0.3237026E+00 ( 8.808eV) + 0.3093603E+00 ( 8.418eV) + 0.3061367E+00 ( 8.330eV) + 0.2873667E+00 ( 7.820eV) + 0.2787896E+00 ( 7.586eV) + 0.2723828E+00 ( 7.412eV) + 0.2617864E+00 ( 7.124eV) + 0.2394585E+00 ( 6.516eV) + 0.2138372E+00 ( 5.819eV) + 0.2125346E+00 ( 5.783eV) + 0.2031551E+00 ( 5.528eV) + 0.1807229E+00 ( 4.918eV) + 0.1630139E+00 ( 4.436eV) + 0.1543741E+00 ( 4.201eV) + 0.1493445E+00 ( 4.064eV) + 0.1154952E+00 ( 3.143eV) + 0.9830084E-01 ( 2.675eV) + 0.9219928E-01 ( 2.509eV) + 0.8553351E-01 ( 2.328eV) + 0.5156930E-01 ( 1.403eV) + 0.4828613E-01 ( 1.314eV) + 0.3379601E-01 ( 0.920eV) + 0.2455743E-01 ( 0.668eV) + 0.1291863E-01 ( 0.352eV) + 0.1320401E-02 ( 0.036eV) + -0.1465730E-03 ( -0.004eV) + -0.2840431E-01 ( -0.773eV) + -0.3556251E-01 ( -0.968eV) + -0.4984228E-01 ( -1.356eV) + -0.6589214E-01 ( -1.793eV) + -0.7366512E-01 ( -2.005eV) + -0.9967967E-01 ( -2.712eV) + -0.3428708E+00 ( -9.330eV) + -0.3591717E+00 ( -9.774eV) + -0.3689230E+00 ( -10.039eV) + -0.3858185E+00 ( -10.499eV) + -0.4198155E+00 ( -11.424eV) + -0.4427442E+00 ( -12.048eV) + -0.5056149E+00 ( -13.759eV) + -0.5191182E+00 ( -14.126eV) + -0.5401067E+00 ( -14.697eV) + -0.5435237E+00 ( -14.790eV) + -0.6504312E+00 ( -17.699eV) + -0.6597592E+00 ( -17.953eV) + + Total PSPW energy : -0.2020290317E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.408815E+01 + main loop : 0.103014E+03 + epilogue : 0.445340E-01 + total : 0.107146E+03 + cputime/step: 0.218712E+00 ( 471 evalulations, 191 linesearches) + + +Time spent doing total step + FFTs : 0.897543E+00 0.190561E-02 + dot products : 0.224522E+02 0.476693E-01 + geodesic : 0.184274E+02 0.391240E-01 + ffm_dgemm : 0.446855E+01 0.948736E-02 + fmf_dgemm : 0.131754E+02 0.279733E-01 + m_diagonalize : 0.209912E+00 0.445673E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.226966E+01 0.481881E-02 + local pseudopotentials : 0.757217E-03 0.160768E-05 + non-local pseudopotentials : 0.248996E+02 0.528653E-01 + hartree potentials : 0.729761E-01 0.154939E-03 + ion-ion interaction : 0.593281E+01 0.125962E-01 + structure factors : 0.673189E+00 0.142928E-02 + phase factors : 0.581741E-04 0.123512E-06 + masking and packing : 0.264497E+01 0.561566E-02 + queue fft : 0.352831E+02 0.749110E-01 + queue fft (serial) : 0.233997E+02 0.496808E-01 + queue fft (message passing): 0.976598E+01 0.207346E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:37:38 2011 <<< + + -------- + Step 17 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.28324437 5.67916656 3.71917197 + 2 Si 14.0000 4.44098517 5.45842217 9.11511193 + 3 Si 14.0000 1.21716736 9.49341570 3.76996106 + 4 Si 14.0000 4.50706217 1.64417303 9.06432285 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.06660166 9.40954315 12.31179987 + 7 Mg 12.0000 3.65762788 1.72804558 0.52248403 + 8 O 8.0000 1.12361320 9.48443476 1.69454870 + 9 O 8.0000 4.60061634 1.65315397 11.13973521 + 10 O 8.0000 4.84455824 7.39388423 2.10742594 + 11 O 8.0000 0.87967129 3.74370450 10.72685796 + 12 O 8.0000 1.18598326 5.67127791 1.64505745 + 13 O 8.0000 4.53824628 5.46631082 11.18922645 + 14 O 8.0000 -0.55488987 10.64004793 4.22525960 + 15 O 8.0000 6.27911940 0.49754080 8.60902431 + 16 O 8.0000 3.14307169 10.25658984 4.73586664 + 17 O 8.0000 2.58115784 0.88099889 8.09841726 + 18 O 8.0000 1.14689455 7.59789393 4.41314842 + 19 O 8.0000 4.57733499 3.53969480 8.42113549 + 20 H 1.0000 4.87549543 7.40896733 3.18666299 + 21 H 1.0000 0.84873411 3.72862140 9.64762091 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.388 -0.359 0.995 > + a2=< -0.212 11.445 0.145 > + a3=< -1.452 0.052 11.694 > + a= 7.463 b= 11.448 c= 11.784 + alpha= 88.897 beta= 89.417 gamma= 93.712 + omega= 1004.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.837 0.014 0.104 > + b2=< 0.027 0.549 0.001 > + b3=< -0.072 -0.008 0.528 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:37:38 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.388 -0.359 0.995 > + a2=< -0.212 11.445 0.145 > + a3=< -1.452 0.052 11.694 > + reciprocal: b1=< 0.837 0.014 0.104 > + b2=< 0.027 0.549 0.001 > + b3=< -0.072 -0.008 0.528 > + lattice: a= 7.463 b= 11.448 c= 11.784 + alpha= 88.897 beta= 89.417 gamma= 93.712 + omega= 1004.4 + + density cutoff= 21.000 fft= 16x 28x 28( 2316 waves 2316 per task) + wavefnc cutoff= 21.000 fft= 16x 28x 28( 2316 waves 2316 per task) + ewald summation: cut radius= 2.38 and 8 + madelung= 1.63974781 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:37:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2020290317E+03 -0.37174E-09 0.24426E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:37:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2020290317E+03 ( -0.96204E+01/ion) + total orbital energy: -0.9708446225E+00 ( -0.20226E-01/electron) + hartree energy : 0.1100612750E+03 ( 0.22929E+01/electron) + exc-corr energy : -0.5482537498E+02 ( -0.11422E+01/electron) + ion-ion energy : -0.1071152468E+03 ( -0.51007E+01/ion) + + kinetic (planewave) : 0.1650075284E+03 ( 0.34377E+01/electron) + V_local (planewave) : -0.3138516612E+03 ( -0.65386E+01/electron) + V_nl (planewave) : -0.1305552122E+01 ( -0.27199E-01/electron) + V_Coul (planewave) : 0.2201225499E+03 ( 0.45859E+01/electron) + V_xc. (planewave) : -0.7094370966E+02 ( -0.14780E+01/electron) + Virial Coefficient : -0.1005883638E+01 + + orbital energies: + 0.3910663E+00 ( 10.642eV) + 0.3900440E+00 ( 10.614eV) + 0.3604634E+00 ( 9.809eV) + 0.3441511E+00 ( 9.365eV) + 0.3237026E+00 ( 8.808eV) + 0.3093604E+00 ( 8.418eV) + 0.3061368E+00 ( 8.330eV) + 0.2873667E+00 ( 7.820eV) + 0.2787896E+00 ( 7.586eV) + 0.2723828E+00 ( 7.412eV) + 0.2617864E+00 ( 7.124eV) + 0.2394585E+00 ( 6.516eV) + 0.2138371E+00 ( 5.819eV) + 0.2125347E+00 ( 5.783eV) + 0.2031551E+00 ( 5.528eV) + 0.1807228E+00 ( 4.918eV) + 0.1630140E+00 ( 4.436eV) + 0.1543741E+00 ( 4.201eV) + 0.1493445E+00 ( 4.064eV) + 0.1154952E+00 ( 3.143eV) + 0.9830086E-01 ( 2.675eV) + 0.9219930E-01 ( 2.509eV) + 0.8553352E-01 ( 2.328eV) + 0.5156930E-01 ( 1.403eV) + 0.4828613E-01 ( 1.314eV) + 0.3379602E-01 ( 0.920eV) + 0.2455745E-01 ( 0.668eV) + 0.1291863E-01 ( 0.352eV) + 0.1320372E-02 ( 0.036eV) + -0.1465715E-03 ( -0.004eV) + -0.2840429E-01 ( -0.773eV) + -0.3556250E-01 ( -0.968eV) + -0.4984226E-01 ( -1.356eV) + -0.6589212E-01 ( -1.793eV) + -0.7366511E-01 ( -2.005eV) + -0.9967967E-01 ( -2.712eV) + -0.3428707E+00 ( -9.330eV) + -0.3591716E+00 ( -9.774eV) + -0.3689230E+00 ( -10.039eV) + -0.3858185E+00 ( -10.499eV) + -0.4198155E+00 ( -11.424eV) + -0.4427442E+00 ( -12.048eV) + -0.5056149E+00 ( -13.759eV) + -0.5191182E+00 ( -14.126eV) + -0.5401067E+00 ( -14.697eV) + -0.5435238E+00 ( -14.790eV) + -0.6504311E+00 ( -17.699eV) + -0.6597592E+00 ( -17.953eV) + + Total PSPW energy : -0.2020290317E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.73241 0.17129 0.01294 ) + ( 0.24834 -1.07168 -0.11220 ) + ( -0.34159 -0.11130 -1.34106 ) + =================================================== + |S| = 0.19277E+01 + pressure = -.105E+01 au + = -.308E+03 Mbar + = -.308E+05 GPa + = -.304E+09 atm + + + dE/da = -0.78253 + dE/db = -1.07599 + dE/dc = -1.33291 + dE/dalpha = 1.34107 + dE/dbeta = 1.82049 + dE/dgamma = -1.58310 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.230220E+00 + main loop : 0.709150E+01 + epilogue : 0.447199E-01 + total : 0.736644E+01 + cputime/step: 0.177288E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.539041E-01 0.134760E-01 + dot products : 0.496393E+00 0.124098E+00 + geodesic : 0.594621E-01 0.148655E-01 + ffm_dgemm : 0.217903E-01 0.544757E-02 + fmf_dgemm : 0.548499E-01 0.137125E-01 + m_diagonalize : 0.235105E-02 0.587761E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.192599E-01 0.481498E-02 + local pseudopotentials : 0.573897E-02 0.143474E-02 + non-local pseudopotentials : 0.757036E+00 0.189259E+00 + hartree potentials : 0.715494E-03 0.178874E-03 + ion-ion interaction : 0.124103E+01 0.310258E+00 + structure factors : 0.421114E-01 0.105278E-01 + phase factors : 0.722408E-04 0.180602E-04 + masking and packing : 0.519786E-01 0.129946E-01 + queue fft : 0.298301E+00 0.745752E-01 + queue fft (serial) : 0.197950E+00 0.494875E-01 + queue fft (message passing): 0.822470E-01 0.205618E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:37:45 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 17 -202.02903171 -6.8D-01 1.34106 0.22719 0.02903 0.15783 1770.1 + + + Restricting large step in mode 64 eval= 1.2D+00 step= 9.5D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.5D+00 step= 6.1D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 1.5D+00 step= 7.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.29 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:37:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 16x 28x 28 --> 18x 28x 28 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.462 -0.369 1.035 > + a2=< -0.217 11.524 0.149 > + a3=< -1.452 0.055 11.796 > + reciprocal: b1=< 0.829 0.014 0.102 > + b2=< 0.027 0.546 0.001 > + b3=< -0.073 -0.008 0.524 > + lattice: a= 7.543 b= 11.527 c= 11.886 + alpha= 88.867 beta= 89.134 gamma= 93.776 + omega= 1030.8 + + density cutoff= 21.000 fft= 18x 28x 28( 2373 waves 2373 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2373 waves 2373 per task) + ewald summation: cut radius= 2.40 and 8 + madelung= 1.64136301 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:37:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2024272744E+03 -0.27386E-04 0.68946E-02 + 20 -0.2024273953E+03 -0.98872E-05 0.18310E-04 + 30 -0.2024274735E+03 -0.56561E-05 0.29038E-04 + 40 -0.2024275278E+03 -0.65064E-05 0.22368E-04 + - 10 steepest descent iterations performed + 50 -0.2024275616E+03 -0.32770E-05 0.24657E-05 + 60 -0.2024276104E+03 -0.61579E-05 0.18636E-04 + - 10 steepest descent iterations performed + 70 -0.2024276421E+03 -0.31168E-05 0.31545E-05 + 80 -0.2024276841E+03 -0.36412E-05 0.23569E-04 + - 10 steepest descent iterations performed + 90 -0.2024277225E+03 -0.37215E-05 0.31711E-05 + - 10 steepest descent iterations performed + 100 -0.2024277478E+03 -0.41253E-05 0.17712E-05 + - 10 steepest descent iterations performed + 110 -0.2024277742E+03 -0.28972E-05 0.18304E-05 + 120 -0.2024290241E+03 -0.15334E-03 0.81320E-03 + - 10 steepest descent iterations performed + 130 -0.2024297451E+03 -0.34390E-04 0.66058E-04 + 140 -0.2024305084E+03 -0.85348E-04 0.43022E-03 + - 10 steepest descent iterations performed + 150 -0.2024309165E+03 -0.19869E-04 0.25072E-04 + 160 -0.2024310568E+03 -0.96436E-05 0.43831E-04 + 170 -0.2024311591E+03 -0.48359E-05 0.54286E-04 + 180 -0.2024311895E+03 -0.15316E-05 0.83717E-05 + 190 -0.2024311984E+03 -0.37388E-06 0.18786E-05 + 200 -0.2024312002E+03 -0.83987E-07 0.15297E-06 + 210 -0.2024312008E+03 -0.30268E-07 0.11837E-06 + 220 -0.2024312010E+03 -0.90823E-08 0.52544E-07 + 230 -0.2024312010E+03 -0.32664E-08 0.15963E-07 + 240 -0.2024312010E+03 -0.10696E-08 0.60121E-08 + 250 -0.2024312010E+03 -0.88492E-09 0.67913E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:40:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2024312010E+03 ( -0.96396E+01/ion) + total orbital energy: -0.2132801501E+01 ( -0.44433E-01/electron) + hartree energy : 0.1100263481E+03 ( 0.22922E+01/electron) + exc-corr energy : -0.5457696335E+02 ( -0.11370E+01/electron) + ion-ion energy : -0.1063173383E+03 ( -0.50627E+01/ion) + + kinetic (planewave) : 0.1637065680E+03 ( 0.34106E+01/electron) + V_local (planewave) : -0.3139112059E+03 ( -0.65398E+01/electron) + V_nl (planewave) : -0.1358609623E+01 ( -0.28304E-01/electron) + V_Coul (planewave) : 0.2200526963E+03 ( 0.45844E+01/electron) + V_xc. (planewave) : -0.7062225025E+02 ( -0.14713E+01/electron) + Virial Coefficient : -0.1013028198E+01 + + orbital energies: + 0.3729701E+00 ( 10.149eV) + 0.3683963E+00 ( 10.025eV) + 0.3426801E+00 ( 9.325eV) + 0.3280507E+00 ( 8.927eV) + 0.3113080E+00 ( 8.471eV) + 0.2955502E+00 ( 8.042eV) + 0.2916959E+00 ( 7.938eV) + 0.2753825E+00 ( 7.494eV) + 0.2652368E+00 ( 7.218eV) + 0.2607701E+00 ( 7.096eV) + 0.2511475E+00 ( 6.834eV) + 0.2277223E+00 ( 6.197eV) + 0.2017567E+00 ( 5.490eV) + 0.1996277E+00 ( 5.432eV) + 0.1912277E+00 ( 5.204eV) + 0.1698783E+00 ( 4.623eV) + 0.1524118E+00 ( 4.147eV) + 0.1424909E+00 ( 3.877eV) + 0.1396643E+00 ( 3.800eV) + 0.1079038E+00 ( 2.936eV) + 0.8545221E-01 ( 2.325eV) + 0.8321386E-01 ( 2.264eV) + 0.7475751E-01 ( 2.034eV) + 0.3807193E-01 ( 1.036eV) + 0.3657557E-01 ( 0.995eV) + 0.2110063E-01 ( 0.574eV) + 0.1670043E-01 ( 0.454eV) + 0.3813234E-02 ( 0.104eV) + -0.1080656E-01 ( -0.294eV) + -0.1125264E-01 ( -0.306eV) + -0.4236135E-01 ( -1.153eV) + -0.4903636E-01 ( -1.334eV) + -0.5701522E-01 ( -1.551eV) + -0.7227007E-01 ( -1.967eV) + -0.8272388E-01 ( -2.251eV) + -0.1085062E+00 ( -2.953eV) + -0.3588320E+00 ( -9.764eV) + -0.3737808E+00 ( -10.171eV) + -0.3828135E+00 ( -10.417eV) + -0.3989578E+00 ( -10.856eV) + -0.4318254E+00 ( -11.751eV) + -0.4532699E+00 ( -12.334eV) + -0.5205729E+00 ( -14.166eV) + -0.5331761E+00 ( -14.509eV) + -0.5512482E+00 ( -15.000eV) + -0.5544976E+00 ( -15.089eV) + -0.6601627E+00 ( -17.964eV) + -0.6688487E+00 ( -18.200eV) + + Total PSPW energy : -0.2024312010E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.452013E+01 + main loop : 0.141989E+03 + epilogue : 0.473769E-01 + total : 0.146557E+03 + cputime/step: 0.228646E+00 ( 621 evalulations, 244 linesearches) + + +Time spent doing total step + FFTs : 0.129298E+01 0.208210E-02 + dot products : 0.302796E+02 0.487594E-01 + geodesic : 0.241094E+02 0.388235E-01 + ffm_dgemm : 0.630671E+01 0.101557E-01 + fmf_dgemm : 0.173530E+02 0.279437E-01 + m_diagonalize : 0.269450E+00 0.433898E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.332558E+01 0.535521E-02 + local pseudopotentials : 0.761986E-03 0.122703E-05 + non-local pseudopotentials : 0.346114E+02 0.557350E-01 + hartree potentials : 0.952535E-01 0.153387E-03 + ion-ion interaction : 0.742077E+01 0.119497E-01 + structure factors : 0.887980E+00 0.142992E-02 + phase factors : 0.722408E-04 0.116330E-06 + masking and packing : 0.376287E+01 0.605938E-02 + queue fft : 0.499793E+02 0.804819E-01 + queue fft (serial) : 0.335525E+02 0.540298E-01 + queue fft (message passing): 0.137337E+02 0.221155E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:40:12 2011 <<< + Line search: + step= 0.29 grad=-1.0D+00 hess=-1.3D+00 energy= -202.431201 mode=negative + new step= 0.58 predicted energy= -203.049138 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:40:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.537 -0.380 1.075 > + a2=< -0.223 11.602 0.152 > + a3=< -1.453 0.059 11.899 > + reciprocal: b1=< 0.820 0.014 0.100 > + b2=< 0.027 0.542 0.001 > + b3=< -0.074 -0.008 0.519 > + lattice: a= 7.622 b= 11.605 c= 11.988 + alpha= 88.839 beta= 88.857 gamma= 93.839 + omega= 1057.6 + + density cutoff= 21.000 fft= 18x 28x 28( 2424 waves 2424 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2424 waves 2424 per task) + ewald summation: cut radius= 2.43 and 8 + madelung= 1.64295025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:40:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2028332437E+03 -0.25486E-04 0.68805E-02 + 20 -0.2028333322E+03 -0.48095E-05 0.85706E-05 + 30 -0.2028333639E+03 -0.18134E-05 0.92112E-05 + 40 -0.2028333748E+03 -0.77931E-06 0.32816E-05 + 50 -0.2028333794E+03 -0.24339E-06 0.14084E-05 + 60 -0.2028333807E+03 -0.74419E-07 0.23537E-06 + 70 -0.2028333811E+03 -0.23940E-07 0.53533E-07 + 80 -0.2028333813E+03 -0.62449E-08 0.18356E-07 + 90 -0.2028333813E+03 -0.12208E-08 0.45107E-08 + 100 -0.2028333813E+03 -0.96354E-09 0.21923E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:41:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2028333813E+03 ( -0.96587E+01/ion) + total orbital energy: -0.3125067746E+01 ( -0.65106E-01/electron) + hartree energy : 0.1101583448E+03 ( 0.22950E+01/electron) + exc-corr energy : -0.5436009658E+02 ( -0.11325E+01/electron) + ion-ion energy : -0.1055318999E+03 ( -0.50253E+01/ion) + + kinetic (planewave) : 0.1625584727E+03 ( 0.33866E+01/electron) + V_local (planewave) : -0.3141938130E+03 ( -0.65457E+01/electron) + V_nl (planewave) : -0.1464389261E+01 ( -0.30508E-01/electron) + V_Coul (planewave) : 0.2203166896E+03 ( 0.45899E+01/electron) + V_xc. (planewave) : -0.7034202775E+02 ( -0.14655E+01/electron) + Virial Coefficient : -0.1019224269E+01 + + orbital energies: + 0.3589481E+00 ( 9.768eV) + 0.3528565E+00 ( 9.602eV) + 0.3278150E+00 ( 8.920eV) + 0.3145595E+00 ( 8.560eV) + 0.2988182E+00 ( 8.131eV) + 0.2825044E+00 ( 7.687eV) + 0.2797811E+00 ( 7.613eV) + 0.2630059E+00 ( 7.157eV) + 0.2531882E+00 ( 6.890eV) + 0.2488560E+00 ( 6.772eV) + 0.2400396E+00 ( 6.532eV) + 0.2173186E+00 ( 5.914eV) + 0.1911099E+00 ( 5.200eV) + 0.1896314E+00 ( 5.160eV) + 0.1798030E+00 ( 4.893eV) + 0.1600410E+00 ( 4.355eV) + 0.1431702E+00 ( 3.896eV) + 0.1331448E+00 ( 3.623eV) + 0.1311537E+00 ( 3.569eV) + 0.9989728E-01 ( 2.718eV) + 0.7706613E-01 ( 2.097eV) + 0.7493834E-01 ( 2.039eV) + 0.6619756E-01 ( 1.801eV) + 0.2849594E-01 ( 0.775eV) + 0.2692366E-01 ( 0.733eV) + 0.1091633E-01 ( 0.297eV) + 0.9248194E-02 ( 0.252eV) + -0.3916572E-02 ( -0.107eV) + -0.2027389E-01 ( -0.552eV) + -0.2093414E-01 ( -0.570eV) + -0.5514805E-01 ( -1.501eV) + -0.6134452E-01 ( -1.669eV) + -0.6408405E-01 ( -1.744eV) + -0.7880854E-01 ( -2.145eV) + -0.9132307E-01 ( -2.485eV) + -0.1171185E+00 ( -3.187eV) + -0.3699439E+00 ( -10.067eV) + -0.3843694E+00 ( -10.459eV) + -0.3951383E+00 ( -10.752eV) + -0.4101658E+00 ( -11.161eV) + -0.4421211E+00 ( -12.031eV) + -0.4621371E+00 ( -12.575eV) + -0.5327010E+00 ( -14.496eV) + -0.5447148E+00 ( -14.823eV) + -0.5597911E+00 ( -15.233eV) + -0.5628633E+00 ( -15.316eV) + -0.6685250E+00 ( -18.192eV) + -0.6765403E+00 ( -18.410eV) + + Total PSPW energy : -0.2028333813E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.448024E+01 + main loop : 0.502920E+02 + epilogue : 0.475500E-01 + total : 0.548197E+02 + cputime/step: 0.237226E+00 ( 212 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.442772E+00 0.208855E-02 + dot products : 0.102860E+02 0.485187E-01 + geodesic : 0.902216E+01 0.425574E-01 + ffm_dgemm : 0.181607E+01 0.856636E-02 + fmf_dgemm : 0.660149E+01 0.311391E-01 + m_diagonalize : 0.100875E+00 0.475824E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.113372E+01 0.534773E-02 + local pseudopotentials : 0.790834E-03 0.373035E-05 + non-local pseudopotentials : 0.125742E+02 0.593125E-01 + hartree potentials : 0.374153E-01 0.176487E-03 + ion-ion interaction : 0.296640E+01 0.139925E-01 + structure factors : 0.327796E+00 0.154621E-02 + phase factors : 0.631809E-04 0.298023E-06 + masking and packing : 0.128063E+01 0.604069E-02 + queue fft : 0.171874E+02 0.810727E-01 + queue fft (serial) : 0.114396E+02 0.539605E-01 + queue fft (message passing): 0.478487E+01 0.225701E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:41:07 2011 <<< + + -------- + Step 18 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.31368510 5.75515815 3.80206310 + 2 Si 14.0000 4.54701410 5.52629612 9.32449185 + 3 Si 14.0000 1.24382123 9.62169813 3.85529708 + 4 Si 14.0000 4.61687797 1.65975614 9.27125787 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.13058926 9.53732776 12.56302031 + 7 Mg 12.0000 3.73010994 1.74412651 0.56353464 + 8 O 8.0000 1.14344981 9.61219964 1.74050191 + 9 O 8.0000 4.71724939 1.66925464 11.38605304 + 10 O 8.0000 4.94047122 7.48536883 2.19086565 + 11 O 8.0000 0.92022798 3.79608545 10.93568930 + 12 O 8.0000 1.20953571 5.74677504 1.68855968 + 13 O 8.0000 4.65116349 5.53467923 11.43799527 + 14 O 8.0000 -0.56300788 10.78785868 4.30494936 + 15 O 8.0000 6.42370707 0.49359560 8.82160559 + 16 O 8.0000 3.20964531 10.39153094 4.85558679 + 17 O 8.0000 2.65105388 0.88992334 8.27096816 + 18 O 8.0000 1.17499020 7.70059725 4.50884430 + 19 O 8.0000 4.68570899 3.58085702 8.61771065 + 20 H 1.0000 4.97459571 7.50090063 3.29044055 + 21 H 1.0000 0.88610349 3.78055364 9.83611440 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.537 -0.380 1.075 > + a2=< -0.223 11.602 0.152 > + a3=< -1.453 0.059 11.899 > + a= 7.622 b= 11.605 c= 11.988 + alpha= 88.839 beta= 88.857 gamma= 93.839 + omega= 1057.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.820 0.014 0.100 > + b2=< 0.027 0.542 0.001 > + b3=< -0.074 -0.008 0.519 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:41:07 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.537 -0.380 1.075 > + a2=< -0.223 11.602 0.152 > + a3=< -1.453 0.059 11.899 > + reciprocal: b1=< 0.820 0.014 0.100 > + b2=< 0.027 0.542 0.001 > + b3=< -0.074 -0.008 0.519 > + lattice: a= 7.622 b= 11.605 c= 11.988 + alpha= 88.839 beta= 88.857 gamma= 93.839 + omega= 1057.6 + + density cutoff= 21.000 fft= 18x 28x 28( 2424 waves 2424 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2424 waves 2424 per task) + ewald summation: cut radius= 2.43 and 8 + madelung= 1.64295025 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:41:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2028333813E+03 -0.47777E-09 0.37682E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:41:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2028333813E+03 ( -0.96587E+01/ion) + total orbital energy: -0.3125068044E+01 ( -0.65106E-01/electron) + hartree energy : 0.1101583445E+03 ( 0.22950E+01/electron) + exc-corr energy : -0.5436009643E+02 ( -0.11325E+01/electron) + ion-ion energy : -0.1055318999E+03 ( -0.50253E+01/ion) + + kinetic (planewave) : 0.1625584717E+03 ( 0.33866E+01/electron) + V_local (planewave) : -0.3141938124E+03 ( -0.65457E+01/electron) + V_nl (planewave) : -0.1464388666E+01 ( -0.30508E-01/electron) + V_Coul (planewave) : 0.2203166889E+03 ( 0.45899E+01/electron) + V_xc. (planewave) : -0.7034202756E+02 ( -0.14655E+01/electron) + Virial Coefficient : -0.1019224271E+01 + + orbital energies: + 0.3589482E+00 ( 9.768eV) + 0.3528565E+00 ( 9.602eV) + 0.3278150E+00 ( 8.920eV) + 0.3145595E+00 ( 8.560eV) + 0.2988182E+00 ( 8.131eV) + 0.2825044E+00 ( 7.687eV) + 0.2797811E+00 ( 7.613eV) + 0.2630059E+00 ( 7.157eV) + 0.2531882E+00 ( 6.890eV) + 0.2488560E+00 ( 6.772eV) + 0.2400396E+00 ( 6.532eV) + 0.2173186E+00 ( 5.914eV) + 0.1911099E+00 ( 5.200eV) + 0.1896314E+00 ( 5.160eV) + 0.1798030E+00 ( 4.893eV) + 0.1600410E+00 ( 4.355eV) + 0.1431702E+00 ( 3.896eV) + 0.1331448E+00 ( 3.623eV) + 0.1311537E+00 ( 3.569eV) + 0.9989726E-01 ( 2.718eV) + 0.7706616E-01 ( 2.097eV) + 0.7493833E-01 ( 2.039eV) + 0.6619756E-01 ( 1.801eV) + 0.2849591E-01 ( 0.775eV) + 0.2692364E-01 ( 0.733eV) + 0.1091629E-01 ( 0.297eV) + 0.9248172E-02 ( 0.252eV) + -0.3916600E-02 ( -0.107eV) + -0.2027392E-01 ( -0.552eV) + -0.2093415E-01 ( -0.570eV) + -0.5514804E-01 ( -1.501eV) + -0.6134451E-01 ( -1.669eV) + -0.6408404E-01 ( -1.744eV) + -0.7880854E-01 ( -2.145eV) + -0.9132309E-01 ( -2.485eV) + -0.1171186E+00 ( -3.187eV) + -0.3699439E+00 ( -10.067eV) + -0.3843694E+00 ( -10.459eV) + -0.3951383E+00 ( -10.752eV) + -0.4101658E+00 ( -11.161eV) + -0.4421211E+00 ( -12.031eV) + -0.4621371E+00 ( -12.575eV) + -0.5327010E+00 ( -14.496eV) + -0.5447148E+00 ( -14.823eV) + -0.5597912E+00 ( -15.233eV) + -0.5628633E+00 ( -15.316eV) + -0.6685250E+00 ( -18.192eV) + -0.6765403E+00 ( -18.410eV) + + Total PSPW energy : -0.2028333813E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.58802 0.15910 0.01161 ) + ( 0.22690 -0.93531 -0.10387 ) + ( -0.28844 -0.10135 -1.15747 ) + =================================================== + |S| = 0.16557E+01 + pressure = -.894E+00 au + = -.263E+03 Mbar + = -.263E+05 GPa + = -.259E+09 atm + + + dE/da = -0.63339 + dE/db = -0.93944 + dE/dc = -1.15084 + dE/dalpha = 1.25584 + dE/dbeta = 1.56726 + dE/dgamma = -1.50041 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.232293E+00 + main loop : 0.768907E+01 + epilogue : 0.478630E-01 + total : 0.796923E+01 + cputime/step: 0.192227E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.622766E-01 0.155692E-01 + dot products : 0.537431E+00 0.134358E+00 + geodesic : 0.627749E-01 0.156937E-01 + ffm_dgemm : 0.236650E-01 0.591624E-02 + fmf_dgemm : 0.578697E-01 0.144674E-01 + m_diagonalize : 0.239420E-02 0.598550E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.213838E-01 0.534594E-02 + local pseudopotentials : 0.620389E-02 0.155097E-02 + non-local pseudopotentials : 0.813722E+00 0.203431E+00 + hartree potentials : 0.756025E-03 0.189006E-03 + ion-ion interaction : 0.124371E+01 0.310927E+00 + structure factors : 0.430961E-01 0.107740E-01 + phase factors : 0.731945E-04 0.182986E-04 + masking and packing : 0.552721E-01 0.138180E-01 + queue fft : 0.325062E+00 0.812656E-01 + queue fft (serial) : 0.216015E+00 0.540037E-01 + queue fft (message passing): 0.905995E-01 0.226499E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:41:15 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 18 -202.83338130 -8.0D-01 1.15747 0.19513 0.03652 0.20545 1979.4 + + + Restricting large step in mode 64 eval= 1.2D+00 step= 9.5D-01 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.2D+00 step= 8.2D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 1.4D+00 step= 3.6D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.26 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:41:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.622 -0.388 1.109 > + a2=< -0.228 11.665 0.155 > + a3=< -1.453 0.062 11.984 > + reciprocal: b1=< 0.811 0.015 0.098 > + b2=< 0.027 0.539 0.001 > + b3=< -0.075 -0.008 0.515 > + lattice: a= 7.712 b= 11.668 c= 12.072 + alpha= 88.815 beta= 88.653 gamma= 93.883 + omega= 1083.1 + + density cutoff= 21.000 fft= 18x 28x 28( 2474 waves 2474 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2474 waves 2474 per task) + ewald summation: cut radius= 2.45 and 8 + madelung= 1.64595732 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:41:19 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2031584751E+03 -0.22929E-04 0.62843E-02 + 20 -0.2031585574E+03 -0.50552E-05 0.79296E-05 + 30 -0.2031585916E+03 -0.19796E-05 0.74529E-05 + 40 -0.2031586016E+03 -0.47763E-06 0.20820E-05 + 50 -0.2031586038E+03 -0.99560E-07 0.50442E-06 + 60 -0.2031586043E+03 -0.34978E-07 0.15293E-06 + 70 -0.2031586045E+03 -0.13499E-07 0.69432E-07 + 80 -0.2031586046E+03 -0.42837E-08 0.13627E-07 + 90 -0.2031586046E+03 -0.11880E-08 0.42353E-08 + 100 -0.2031586046E+03 -0.93260E-09 0.25131E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:42:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2031586046E+03 ( -0.96742E+01/ion) + total orbital energy: -0.4013091821E+01 ( -0.83606E-01/electron) + hartree energy : 0.1102323133E+03 ( 0.22965E+01/electron) + exc-corr energy : -0.5416373468E+02 ( -0.11284E+01/electron) + ion-ion energy : -0.1048381140E+03 ( -0.49923E+01/ion) + + kinetic (planewave) : 0.1615190622E+03 ( 0.33650E+01/electron) + V_local (planewave) : -0.3143648732E+03 ( -0.65493E+01/electron) + V_nl (planewave) : -0.1543258309E+01 ( -0.32151E-01/electron) + V_Coul (planewave) : 0.2204646266E+03 ( 0.45930E+01/electron) + V_xc. (planewave) : -0.7008864914E+02 ( -0.14602E+01/electron) + Virial Coefficient : -0.1024845933E+01 + + orbital energies: + 0.3462230E+00 ( 9.421eV) + 0.3396759E+00 ( 9.243eV) + 0.3153943E+00 ( 8.582eV) + 0.3027092E+00 ( 8.237eV) + 0.2870154E+00 ( 7.810eV) + 0.2705257E+00 ( 7.361eV) + 0.2682851E+00 ( 7.300eV) + 0.2529207E+00 ( 6.882eV) + 0.2422755E+00 ( 6.593eV) + 0.2385311E+00 ( 6.491eV) + 0.2301257E+00 ( 6.262eV) + 0.2076341E+00 ( 5.650eV) + 0.1808723E+00 ( 4.922eV) + 0.1802043E+00 ( 4.904eV) + 0.1687888E+00 ( 4.593eV) + 0.1521837E+00 ( 4.141eV) + 0.1353132E+00 ( 3.682eV) + 0.1247755E+00 ( 3.395eV) + 0.1232448E+00 ( 3.354eV) + 0.9336167E-01 ( 2.541eV) + 0.7178489E-01 ( 1.953eV) + 0.6680890E-01 ( 1.818eV) + 0.5766303E-01 ( 1.569eV) + 0.1960951E-01 ( 0.534eV) + 0.1831498E-01 ( 0.498eV) + 0.3168952E-02 ( 0.086eV) + 0.1665726E-02 ( 0.045eV) + -0.1026377E-01 ( -0.279eV) + -0.2847313E-01 ( -0.775eV) + -0.2934781E-01 ( -0.799eV) + -0.6621839E-01 ( -1.802eV) + -0.7116982E-01 ( -1.937eV) + -0.7273073E-01 ( -1.979eV) + -0.8471655E-01 ( -2.305eV) + -0.1002821E+00 ( -2.729eV) + -0.1255898E+00 ( -3.417eV) + -0.3802976E+00 ( -10.349eV) + -0.3943652E+00 ( -10.731eV) + -0.4058002E+00 ( -11.042eV) + -0.4199162E+00 ( -11.427eV) + -0.4511239E+00 ( -12.276eV) + -0.4699485E+00 ( -12.788eV) + -0.5433689E+00 ( -14.786eV) + -0.5549044E+00 ( -15.100eV) + -0.5672841E+00 ( -15.437eV) + -0.5702037E+00 ( -15.516eV) + -0.6761124E+00 ( -18.398eV) + -0.6835044E+00 ( -18.599eV) + + Total PSPW energy : -0.2031586046E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.448015E+01 + main loop : 0.493521E+02 + epilogue : 0.474811E-01 + total : 0.538797E+02 + cputime/step: 0.238416E+00 ( 207 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.434060E+00 0.209691E-02 + dot products : 0.104141E+02 0.503095E-01 + geodesic : 0.896849E+01 0.433260E-01 + ffm_dgemm : 0.188181E+01 0.909086E-02 + fmf_dgemm : 0.655317E+01 0.316578E-01 + m_diagonalize : 0.101401E+00 0.489858E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110591E+01 0.534256E-02 + local pseudopotentials : 0.838041E-03 0.404851E-05 + non-local pseudopotentials : 0.120984E+02 0.584463E-01 + hartree potentials : 0.360680E-01 0.174241E-03 + ion-ion interaction : 0.296857E+01 0.143409E-01 + structure factors : 0.335626E+00 0.162138E-02 + phase factors : 0.672340E-04 0.324802E-06 + masking and packing : 0.126158E+01 0.609458E-02 + queue fft : 0.168135E+02 0.812247E-01 + queue fft (serial) : 0.111685E+02 0.539542E-01 + queue fft (message passing): 0.473425E+01 0.228708E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:42:09 2011 <<< + Line search: + step= 0.26 grad=-8.4D-01 hess=-1.5D+00 energy= -203.158605 mode=negative + new step= 0.52 predicted energy= -203.695211 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:42:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.706 -0.397 1.142 > + a2=< -0.233 11.727 0.158 > + a3=< -1.453 0.065 12.068 > + reciprocal: b1=< 0.802 0.015 0.096 > + b2=< 0.028 0.536 0.000 > + b3=< -0.076 -0.008 0.511 > + lattice: a= 7.801 b= 11.731 c= 12.156 + alpha= 88.791 beta= 88.452 gamma= 93.926 + omega= 1109.1 + + density cutoff= 21.000 fft= 18x 28x 28( 2547 waves 2547 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2547 waves 2547 per task) + ewald summation: cut radius= 2.48 and 8 + madelung= 1.64887355 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:42:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2035169624E+03 -0.28078E-04 0.69849E-02 + 20 -0.2035170942E+03 -0.88919E-05 0.28011E-04 + 30 -0.2035171397E+03 -0.20849E-05 0.16492E-04 + 40 -0.2035171541E+03 -0.12302E-05 0.61093E-05 + 50 -0.2035171612E+03 -0.34686E-06 0.28034E-05 + 60 -0.2035171633E+03 -0.13571E-06 0.29792E-06 + 70 -0.2035171641E+03 -0.49484E-07 0.18668E-06 + 80 -0.2035171644E+03 -0.77444E-08 0.38660E-07 + 90 -0.2035171644E+03 -0.12213E-08 0.22339E-08 + 100 -0.2035171644E+03 -0.97943E-09 0.70015E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:43:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2035171644E+03 ( -0.96913E+01/ion) + total orbital energy: -0.4883727160E+01 ( -0.10174E+00/electron) + hartree energy : 0.1103535723E+03 ( 0.22990E+01/electron) + exc-corr energy : -0.5398001746E+02 ( -0.11246E+01/electron) + ion-ion energy : -0.1041516315E+03 ( -0.49596E+01/ion) + + kinetic (planewave) : 0.1606365198E+03 ( 0.33466E+01/electron) + V_local (planewave) : -0.3146774413E+03 ( -0.65558E+01/electron) + V_nl (planewave) : -0.1698166255E+01 ( -0.35378E-01/electron) + V_Coul (planewave) : 0.2207071446E+03 ( 0.45981E+01/electron) + V_xc. (planewave) : -0.6985178406E+02 ( -0.14552E+01/electron) + Virial Coefficient : -0.1030402347E+01 + + orbital energies: + 0.3331915E+00 ( 9.067eV) + 0.3261259E+00 ( 8.874eV) + 0.3021357E+00 ( 8.222eV) + 0.2905004E+00 ( 7.905eV) + 0.2752405E+00 ( 7.490eV) + 0.2590393E+00 ( 7.049eV) + 0.2575314E+00 ( 7.008eV) + 0.2416862E+00 ( 6.577eV) + 0.2319242E+00 ( 6.311eV) + 0.2271129E+00 ( 6.180eV) + 0.2195742E+00 ( 5.975eV) + 0.1991486E+00 ( 5.419eV) + 0.1722771E+00 ( 4.688eV) + 0.1713315E+00 ( 4.662eV) + 0.1589629E+00 ( 4.326eV) + 0.1432486E+00 ( 3.898eV) + 0.1276584E+00 ( 3.474eV) + 0.1165950E+00 ( 3.173eV) + 0.1155859E+00 ( 3.145eV) + 0.8586168E-01 ( 2.336eV) + 0.6704826E-01 ( 1.824eV) + 0.6091010E-01 ( 1.657eV) + 0.4863280E-01 ( 1.323eV) + 0.1016756E-01 ( 0.277eV) + 0.1000643E-01 ( 0.272eV) + -0.3795694E-02 ( -0.103eV) + -0.7692754E-02 ( -0.209eV) + -0.1739744E-01 ( -0.473eV) + -0.3714882E-01 ( -1.011eV) + -0.3776276E-01 ( -1.028eV) + -0.7494811E-01 ( -2.039eV) + -0.7952894E-01 ( -2.164eV) + -0.8277504E-01 ( -2.252eV) + -0.9118538E-01 ( -2.481eV) + -0.1097509E+00 ( -2.986eV) + -0.1341322E+00 ( -3.650eV) + -0.3890142E+00 ( -10.586eV) + -0.4027562E+00 ( -10.960eV) + -0.4156506E+00 ( -11.311eV) + -0.4291029E+00 ( -11.677eV) + -0.4594954E+00 ( -12.504eV) + -0.4771555E+00 ( -12.984eV) + -0.5535233E+00 ( -15.062eV) + -0.5644877E+00 ( -15.361eV) + -0.5747997E+00 ( -15.641eV) + -0.5775691E+00 ( -15.717eV) + -0.6834420E+00 ( -18.598eV) + -0.6902464E+00 ( -18.783eV) + + Total PSPW energy : -0.2035171644E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447645E+01 + main loop : 0.560813E+02 + epilogue : 0.477920E-01 + total : 0.606056E+02 + cputime/step: 0.268332E+00 ( 209 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.454686E+00 0.217553E-02 + dot products : 0.131032E+02 0.626945E-01 + geodesic : 0.101503E+02 0.485662E-01 + ffm_dgemm : 0.219757E+01 0.105147E-01 + fmf_dgemm : 0.707239E+01 0.338392E-01 + m_diagonalize : 0.103610E+00 0.495740E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111762E+01 0.534748E-02 + local pseudopotentials : 0.851870E-03 0.407593E-05 + non-local pseudopotentials : 0.149844E+02 0.716959E-01 + hartree potentials : 0.377638E-01 0.180688E-03 + ion-ion interaction : 0.297192E+01 0.142197E-01 + structure factors : 0.368461E+00 0.176297E-02 + phase factors : 0.638962E-04 0.305723E-06 + masking and packing : 0.144991E+01 0.693738E-02 + queue fft : 0.186370E+02 0.891724E-01 + queue fft (serial) : 0.119992E+02 0.574123E-01 + queue fft (message passing): 0.567702E+01 0.271628E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:43:09 2011 <<< + + -------- + Step 19 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35018516 5.81566197 3.87078652 + 2 Si 14.0000 4.66979385 5.57997843 9.49829156 + 3 Si 14.0000 1.27714175 9.72393070 3.92603938 + 4 Si 14.0000 4.74283726 1.67170971 9.44303870 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.20664398 9.63913760 12.77091562 + 7 Mg 12.0000 3.81333503 1.75650281 0.59816246 + 8 O 8.0000 1.16894981 9.71401133 1.77870382 + 9 O 8.0000 4.85102920 1.68162907 11.59037426 + 10 O 8.0000 5.05215373 7.55777171 2.26075171 + 11 O 8.0000 0.96782528 3.83786870 11.10832637 + 12 O 8.0000 1.23813457 5.80687689 1.72473696 + 13 O 8.0000 4.78184444 5.58876351 11.64434112 + 14 O 8.0000 -0.56900897 10.90589839 4.37068273 + 15 O 8.0000 6.58898798 0.48974201 8.99839535 + 16 O 8.0000 3.28875895 10.49884370 4.95510630 + 17 O 8.0000 2.73122006 0.89679671 8.41397178 + 18 O 8.0000 1.20940144 7.78243657 4.58812132 + 19 O 8.0000 4.81057757 3.61320383 8.78095676 + 20 H 1.0000 5.08993993 7.57366786 3.37712754 + 21 H 1.0000 0.93003908 3.82197255 9.99195054 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.706 -0.397 1.142 > + a2=< -0.233 11.727 0.158 > + a3=< -1.453 0.065 12.068 > + a= 7.801 b= 11.731 c= 12.156 + alpha= 88.791 beta= 88.452 gamma= 93.926 + omega= 1109.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.802 0.015 0.096 > + b2=< 0.028 0.536 0.000 > + b3=< -0.076 -0.008 0.511 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:43:09 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.706 -0.397 1.142 > + a2=< -0.233 11.727 0.158 > + a3=< -1.453 0.065 12.068 > + reciprocal: b1=< 0.802 0.015 0.096 > + b2=< 0.028 0.536 0.000 > + b3=< -0.076 -0.008 0.511 > + lattice: a= 7.801 b= 11.731 c= 12.156 + alpha= 88.791 beta= 88.452 gamma= 93.926 + omega= 1109.1 + + density cutoff= 21.000 fft= 18x 28x 28( 2547 waves 2547 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2547 waves 2547 per task) + ewald summation: cut radius= 2.48 and 8 + madelung= 1.64887355 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:43:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2035171644E+03 -0.46680E-09 0.33664E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:43:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2035171644E+03 ( -0.96913E+01/ion) + total orbital energy: -0.4883727389E+01 ( -0.10174E+00/electron) + hartree energy : 0.1103535721E+03 ( 0.22990E+01/electron) + exc-corr energy : -0.5398001745E+02 ( -0.11246E+01/electron) + ion-ion energy : -0.1041516315E+03 ( -0.49596E+01/ion) + + kinetic (planewave) : 0.1606365194E+03 ( 0.33466E+01/electron) + V_local (planewave) : -0.3146774408E+03 ( -0.65558E+01/electron) + V_nl (planewave) : -0.1698166120E+01 ( -0.35378E-01/electron) + V_Coul (planewave) : 0.2207071442E+03 ( 0.45981E+01/electron) + V_xc. (planewave) : -0.6985178405E+02 ( -0.14552E+01/electron) + Virial Coefficient : -0.1030402348E+01 + + orbital energies: + 0.3331916E+00 ( 9.067eV) + 0.3261260E+00 ( 8.874eV) + 0.3021357E+00 ( 8.222eV) + 0.2905003E+00 ( 7.905eV) + 0.2752405E+00 ( 7.490eV) + 0.2590393E+00 ( 7.049eV) + 0.2575314E+00 ( 7.008eV) + 0.2416862E+00 ( 6.577eV) + 0.2319243E+00 ( 6.311eV) + 0.2271129E+00 ( 6.180eV) + 0.2195743E+00 ( 5.975eV) + 0.1991486E+00 ( 5.419eV) + 0.1722771E+00 ( 4.688eV) + 0.1713315E+00 ( 4.662eV) + 0.1589628E+00 ( 4.326eV) + 0.1432486E+00 ( 3.898eV) + 0.1276584E+00 ( 3.474eV) + 0.1165950E+00 ( 3.173eV) + 0.1155859E+00 ( 3.145eV) + 0.8586166E-01 ( 2.336eV) + 0.6704829E-01 ( 1.824eV) + 0.6091013E-01 ( 1.657eV) + 0.4863278E-01 ( 1.323eV) + 0.1016753E-01 ( 0.277eV) + 0.1000641E-01 ( 0.272eV) + -0.3795712E-02 ( -0.103eV) + -0.7692784E-02 ( -0.209eV) + -0.1739747E-01 ( -0.473eV) + -0.3714886E-01 ( -1.011eV) + -0.3776278E-01 ( -1.028eV) + -0.7494812E-01 ( -2.039eV) + -0.7952895E-01 ( -2.164eV) + -0.8277506E-01 ( -2.252eV) + -0.9118539E-01 ( -2.481eV) + -0.1097509E+00 ( -2.986eV) + -0.1341322E+00 ( -3.650eV) + -0.3890142E+00 ( -10.586eV) + -0.4027561E+00 ( -10.960eV) + -0.4156506E+00 ( -11.311eV) + -0.4291029E+00 ( -11.677eV) + -0.4594954E+00 ( -12.504eV) + -0.4771554E+00 ( -12.984eV) + -0.5535233E+00 ( -15.062eV) + -0.5644877E+00 ( -15.361eV) + -0.5747997E+00 ( -15.641eV) + -0.5775691E+00 ( -15.717eV) + -0.6834420E+00 ( -18.598eV) + -0.6902465E+00 ( -18.783eV) + + Total PSPW energy : -0.2035171644E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.44589 0.14648 0.00431 ) + ( 0.20338 -0.83096 -0.09211 ) + ( -0.25173 -0.08905 -1.02180 ) + =================================================== + |S| = 0.14408E+01 + pressure = -.766E+00 au + = -.225E+03 Mbar + = -.225E+05 GPa + = -.222E+09 atm + + + dE/da = -0.48771 + dE/db = -0.83483 + dE/dc = -1.01546 + dE/dalpha = 1.12832 + dE/dbeta = 1.45532 + dE/dgamma = -1.40486 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.240142E+00 + main loop : 0.838347E+01 + epilogue : 0.457180E-01 + total : 0.866933E+01 + cputime/step: 0.209587E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.668666E-01 0.167167E-01 + dot products : 0.102362E+01 0.255904E+00 + geodesic : 0.766807E-01 0.191702E-01 + ffm_dgemm : 0.326829E-01 0.817072E-02 + fmf_dgemm : 0.674601E-01 0.168650E-01 + m_diagonalize : 0.252795E-02 0.631988E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214145E-01 0.535363E-02 + local pseudopotentials : 0.668144E-02 0.167036E-02 + non-local pseudopotentials : 0.138230E+01 0.345576E+00 + hartree potentials : 0.802755E-03 0.200689E-03 + ion-ion interaction : 0.124444E+01 0.311110E+00 + structure factors : 0.498395E-01 0.124599E-01 + phase factors : 0.767708E-04 0.191927E-04 + masking and packing : 0.648963E-01 0.162241E-01 + queue fft : 0.384810E+00 0.962026E-01 + queue fft (serial) : 0.235719E+00 0.589297E-01 + queue fft (message passing): 0.129033E+00 0.322583E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:43:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 19 -203.51716440 -6.8D-01 1.02180 0.16980 0.03295 0.16978 2102.6 + + + Restricting large step in mode 64 eval= 1.1D+00 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 65 eval= 1.2D+00 step= 6.0D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:43:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.784 -0.407 1.184 > + a2=< -0.239 11.836 0.162 > + a3=< -1.453 0.068 12.145 > + reciprocal: b1=< 0.793 0.015 0.095 > + b2=< 0.028 0.531 0.000 > + b3=< -0.078 -0.009 0.508 > + lattice: a= 7.884 b= 11.840 c= 12.232 + alpha= 88.766 beta= 88.192 gamma= 93.983 + omega= 1138.2 + + density cutoff= 21.000 fft= 18x 28x 28( 2612 waves 2612 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2612 waves 2612 per task) + ewald summation: cut radius= 2.51 and 8 + madelung= 1.65063520 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:43:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2038762346E+03 -0.30052E-04 0.74248E-02 + 20 -0.2038763610E+03 -0.96192E-05 0.25648E-04 + 30 -0.2038764259E+03 -0.34499E-05 0.34062E-04 + 40 -0.2038764446E+03 -0.11641E-05 0.58139E-05 + 50 -0.2038764521E+03 -0.50640E-06 0.17904E-05 + 60 -0.2038764550E+03 -0.17320E-06 0.50986E-06 + 70 -0.2038764560E+03 -0.55170E-07 0.18097E-06 + 80 -0.2038764563E+03 -0.11584E-07 0.38805E-07 + 90 -0.2038764563E+03 -0.21243E-08 0.56679E-08 + 100 -0.2038764563E+03 -0.94582E-09 0.41894E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:44:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2038764563E+03 ( -0.97084E+01/ion) + total orbital energy: -0.5813826036E+01 ( -0.12112E+00/electron) + hartree energy : 0.1105155166E+03 ( 0.23024E+01/electron) + exc-corr energy : -0.5377292775E+02 ( -0.11203E+01/electron) + ion-ion energy : -0.1033584079E+03 ( -0.49218E+01/ion) + + kinetic (planewave) : 0.1595894464E+03 ( 0.33248E+01/electron) + V_local (planewave) : -0.3150340256E+03 ( -0.65632E+01/electron) + V_nl (planewave) : -0.1816058004E+01 ( -0.37835E-01/electron) + V_Coul (planewave) : 0.2210310332E+03 ( 0.46048E+01/electron) + V_xc. (planewave) : -0.6958422203E+02 ( -0.14497E+01/electron) + Virial Coefficient : -0.1036429890E+01 + + orbital energies: + 0.3190208E+00 ( 8.681eV) + 0.3110406E+00 ( 8.464eV) + 0.2876937E+00 ( 7.829eV) + 0.2775322E+00 ( 7.552eV) + 0.2624246E+00 ( 7.141eV) + 0.2468760E+00 ( 6.718eV) + 0.2463651E+00 ( 6.704eV) + 0.2301160E+00 ( 6.262eV) + 0.2195465E+00 ( 5.974eV) + 0.2152452E+00 ( 5.857eV) + 0.2081537E+00 ( 5.664eV) + 0.1895094E+00 ( 5.157eV) + 0.1626320E+00 ( 4.425eV) + 0.1607008E+00 ( 4.373eV) + 0.1481982E+00 ( 4.033eV) + 0.1338179E+00 ( 3.641eV) + 0.1190529E+00 ( 3.240eV) + 0.1081060E+00 ( 2.942eV) + 0.1070090E+00 ( 2.912eV) + 0.7735055E-01 ( 2.105eV) + 0.6105057E-01 ( 1.661eV) + 0.5390438E-01 ( 1.467eV) + 0.3974084E-01 ( 1.081eV) + 0.2183385E-02 ( 0.059eV) + 0.1275279E-02 ( 0.035eV) + -0.1143096E-01 ( -0.311eV) + -0.1698501E-01 ( -0.462eV) + -0.2488492E-01 ( -0.677eV) + -0.4484438E-01 ( -1.220eV) + -0.4565133E-01 ( -1.242eV) + -0.8282808E-01 ( -2.254eV) + -0.8924942E-01 ( -2.429eV) + -0.9413509E-01 ( -2.562eV) + -0.9733229E-01 ( -2.649eV) + -0.1189432E+00 ( -3.237eV) + -0.1422170E+00 ( -3.870eV) + -0.3991204E+00 ( -10.861eV) + -0.4124098E+00 ( -11.222eV) + -0.4266624E+00 ( -11.610eV) + -0.4396521E+00 ( -11.964eV) + -0.4687845E+00 ( -12.756eV) + -0.4852218E+00 ( -13.204eV) + -0.5646484E+00 ( -15.365eV) + -0.5750283E+00 ( -15.647eV) + -0.5821039E+00 ( -15.840eV) + -0.5848148E+00 ( -15.914eV) + -0.6911466E+00 ( -18.807eV) + -0.6973637E+00 ( -18.976eV) + + Total PSPW energy : -0.2038764563E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.448640E+01 + main loop : 0.653534E+02 + epilogue : 0.484920E-01 + total : 0.698883E+02 + cputime/step: 0.299786E+00 ( 218 evalulations, 96 linesearches) + + +Time spent doing total step + FFTs : 0.484037E+00 0.222036E-02 + dot products : 0.163977E+02 0.752188E-01 + geodesic : 0.120178E+02 0.551276E-01 + ffm_dgemm : 0.271949E+01 0.124747E-01 + fmf_dgemm : 0.833693E+01 0.382428E-01 + m_diagonalize : 0.111721E+00 0.512480E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116608E+01 0.534901E-02 + local pseudopotentials : 0.884056E-03 0.405530E-05 + non-local pseudopotentials : 0.188237E+02 0.863473E-01 + hartree potentials : 0.415180E-01 0.190449E-03 + ion-ion interaction : 0.297305E+01 0.136378E-01 + structure factors : 0.405483E+00 0.186001E-02 + phase factors : 0.829697E-04 0.380595E-06 + masking and packing : 0.171741E+01 0.787801E-02 + queue fft : 0.207858E+02 0.953476E-01 + queue fft (serial) : 0.128969E+02 0.591600E-01 + queue fft (message passing): 0.681903E+01 0.312800E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:44:28 2011 <<< + Line search: + step= 0.35 grad=-6.3D-01 hess=-1.2D+00 energy= -203.876456 mode=negative + new step= 0.70 predicted energy= -204.518545 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:44:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.862 -0.417 1.226 > + a2=< -0.245 11.946 0.165 > + a3=< -1.454 0.072 12.222 > + reciprocal: b1=< 0.785 0.015 0.093 > + b2=< 0.028 0.527 0.000 > + b3=< -0.079 -0.009 0.505 > + lattice: a= 7.968 b= 11.949 c= 12.308 + alpha= 88.742 beta= 87.938 gamma= 94.038 + omega= 1167.9 + + density cutoff= 21.000 fft= 18x 28x 28( 2689 waves 2689 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2689 waves 2689 per task) + ewald summation: cut radius= 2.54 and 8 + madelung= 1.65235736 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:44:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2042165432E+03 -0.26933E-04 0.75560E-02 + 20 -0.2042166245E+03 -0.35084E-05 0.83766E-05 + 30 -0.2042166465E+03 -0.12246E-05 0.85764E-05 + 40 -0.2042166529E+03 -0.34779E-06 0.22725E-05 + 50 -0.2042166547E+03 -0.10053E-06 0.40360E-06 + 60 -0.2042166554E+03 -0.50432E-07 0.15129E-06 + 70 -0.2042166557E+03 -0.19022E-07 0.60693E-07 + 80 -0.2042166558E+03 -0.48055E-08 0.12635E-07 + 90 -0.2042166558E+03 -0.90807E-09 0.25424E-08 + 100 -0.2042166558E+03 -0.73811E-09 0.78922E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:45:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2042166558E+03 ( -0.97246E+01/ion) + total orbital energy: -0.6707644077E+01 ( -0.13974E+00/electron) + hartree energy : 0.1106832022E+03 ( 0.23059E+01/electron) + exc-corr energy : -0.5357084412E+02 ( -0.11161E+01/electron) + ion-ion energy : -0.1025781607E+03 ( -0.48847E+01/ion) + + kinetic (planewave) : 0.1585951355E+03 ( 0.33041E+01/electron) + V_local (planewave) : -0.3153968652E+03 ( -0.65708E+01/electron) + V_nl (planewave) : -0.1949123604E+01 ( -0.40607E-01/electron) + V_Coul (planewave) : 0.2213664045E+03 ( 0.46118E+01/electron) + V_xc. (planewave) : -0.6932319534E+02 ( -0.14442E+01/electron) + Virial Coefficient : -0.1042294135E+01 + + orbital energies: + 0.3050183E+00 ( 8.300eV) + 0.2960535E+00 ( 8.056eV) + 0.2754280E+00 ( 7.495eV) + 0.2655805E+00 ( 7.227eV) + 0.2503626E+00 ( 6.813eV) + 0.2350117E+00 ( 6.395eV) + 0.2347210E+00 ( 6.387eV) + 0.2193821E+00 ( 5.970eV) + 0.2081007E+00 ( 5.663eV) + 0.2038285E+00 ( 5.546eV) + 0.1974275E+00 ( 5.372eV) + 0.1797734E+00 ( 4.892eV) + 0.1530671E+00 ( 4.165eV) + 0.1504261E+00 ( 4.093eV) + 0.1371611E+00 ( 3.732eV) + 0.1248664E+00 ( 3.398eV) + 0.1105136E+00 ( 3.007eV) + 0.9937238E-01 ( 2.704eV) + 0.9834102E-01 ( 2.676eV) + 0.6968987E-01 ( 1.896eV) + 0.5469034E-01 ( 1.488eV) + 0.4753670E-01 ( 1.294eV) + 0.3050181E-01 ( 0.830eV) + -0.5493868E-02 ( -0.149eV) + -0.7159625E-02 ( -0.195eV) + -0.1893090E-01 ( -0.515eV) + -0.2555942E-01 ( -0.696eV) + -0.3196288E-01 ( -0.870eV) + -0.5219719E-01 ( -1.420eV) + -0.5334211E-01 ( -1.452eV) + -0.8914276E-01 ( -2.426eV) + -0.9826304E-01 ( -2.674eV) + -0.1028921E+00 ( -2.800eV) + -0.1043002E+00 ( -2.838eV) + -0.1294826E+00 ( -3.523eV) + -0.1513578E+00 ( -4.119eV) + -0.4087005E+00 ( -11.121eV) + -0.4216428E+00 ( -11.474eV) + -0.4369070E+00 ( -11.889eV) + -0.4494710E+00 ( -12.231eV) + -0.4775086E+00 ( -12.994eV) + -0.4928186E+00 ( -13.410eV) + -0.5749099E+00 ( -15.644eV) + -0.5846293E+00 ( -15.909eV) + -0.5894858E+00 ( -16.041eV) + -0.5922070E+00 ( -16.115eV) + -0.6983064E+00 ( -19.002eV) + -0.7040048E+00 ( -19.157eV) + + Total PSPW energy : -0.2042166558E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.450332E+01 + main loop : 0.578399E+02 + epilogue : 0.473981E-01 + total : 0.623906E+02 + cputime/step: 0.278077E+00 ( 208 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.455065E+00 0.218781E-02 + dot products : 0.139570E+02 0.671008E-01 + geodesic : 0.108855E+02 0.523340E-01 + ffm_dgemm : 0.235349E+01 0.113149E-01 + fmf_dgemm : 0.747159E+01 0.359211E-01 + m_diagonalize : 0.102499E+00 0.492785E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111152E+01 0.534384E-02 + local pseudopotentials : 0.877142E-03 0.421703E-05 + non-local pseudopotentials : 0.159322E+02 0.765972E-01 + hartree potentials : 0.368371E-01 0.177101E-03 + ion-ion interaction : 0.297193E+01 0.142881E-01 + structure factors : 0.382898E+00 0.184086E-02 + phase factors : 0.650883E-04 0.312924E-06 + masking and packing : 0.144595E+01 0.695167E-02 + queue fft : 0.185247E+02 0.890609E-01 + queue fft (serial) : 0.120905E+02 0.581272E-01 + queue fft (message passing): 0.546899E+01 0.262932E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:45:30 2011 <<< + + -------- + Step 20 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.38226218 5.92232881 3.93940406 + 2 Si 14.0000 4.78116678 5.67803797 9.67376628 + 3 Si 14.0000 1.30531021 9.90329335 3.99699009 + 4 Si 14.0000 4.85811875 1.69707343 9.61618026 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.27423277 9.81768828 12.97194160 + 7 Mg 12.0000 3.88919619 1.78267850 0.64122875 + 8 O 8.0000 1.18989730 9.89280171 1.81909990 + 9 O 8.0000 4.97353166 1.70756508 11.79407044 + 10 O 8.0000 5.15266691 7.68994809 2.34101156 + 11 O 8.0000 1.01076204 3.91041869 11.27215879 + 12 O 8.0000 1.26291640 5.91299952 1.76278401 + 13 O 8.0000 4.90051255 5.68736726 11.85038634 + 14 O 8.0000 -0.57717677 11.11051455 4.43205542 + 15 O 8.0000 6.74060572 0.48985223 9.18111492 + 16 O 8.0000 3.35873516 10.68938987 5.05852129 + 17 O 8.0000 2.80469379 0.91097691 8.55464906 + 18 O 8.0000 1.23908092 7.92605098 4.66649163 + 19 O 8.0000 4.92434804 3.67431580 8.94667872 + 20 H 1.0000 5.19383404 7.70637305 3.47311474 + 21 H 1.0000 0.96959492 3.89399373 10.14005561 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.862 -0.417 1.226 > + a2=< -0.245 11.946 0.165 > + a3=< -1.454 0.072 12.222 > + a= 7.968 b= 11.949 c= 12.308 + alpha= 88.742 beta= 87.938 gamma= 94.038 + omega= 1167.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.785 0.015 0.093 > + b2=< 0.028 0.527 0.000 > + b3=< -0.079 -0.009 0.505 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:45:30 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.862 -0.417 1.226 > + a2=< -0.245 11.946 0.165 > + a3=< -1.454 0.072 12.222 > + reciprocal: b1=< 0.785 0.015 0.093 > + b2=< 0.028 0.527 0.000 > + b3=< -0.079 -0.009 0.505 > + lattice: a= 7.968 b= 11.949 c= 12.308 + alpha= 88.742 beta= 87.938 gamma= 94.038 + omega= 1167.9 + + density cutoff= 21.000 fft= 18x 28x 28( 2689 waves 2689 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2689 waves 2689 per task) + ewald summation: cut radius= 2.54 and 8 + madelung= 1.65235736 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:45:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2042166558E+03 -0.33023E-09 0.24834E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:45:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2042166558E+03 ( -0.97246E+01/ion) + total orbital energy: -0.6707644301E+01 ( -0.13974E+00/electron) + hartree energy : 0.1106832020E+03 ( 0.23059E+01/electron) + exc-corr energy : -0.5357084413E+02 ( -0.11161E+01/electron) + ion-ion energy : -0.1025781607E+03 ( -0.48847E+01/ion) + + kinetic (planewave) : 0.1585951356E+03 ( 0.33041E+01/electron) + V_local (planewave) : -0.3153968649E+03 ( -0.65708E+01/electron) + V_nl (planewave) : -0.1949123607E+01 ( -0.40607E-01/electron) + V_Coul (planewave) : 0.2213664040E+03 ( 0.46118E+01/electron) + V_xc. (planewave) : -0.6932319536E+02 ( -0.14442E+01/electron) + Virial Coefficient : -0.1042294136E+01 + + orbital energies: + 0.3050184E+00 ( 8.300eV) + 0.2960536E+00 ( 8.056eV) + 0.2754280E+00 ( 7.495eV) + 0.2655805E+00 ( 7.227eV) + 0.2503626E+00 ( 6.813eV) + 0.2350117E+00 ( 6.395eV) + 0.2347210E+00 ( 6.387eV) + 0.2193821E+00 ( 5.970eV) + 0.2081007E+00 ( 5.663eV) + 0.2038285E+00 ( 5.546eV) + 0.1974275E+00 ( 5.372eV) + 0.1797734E+00 ( 4.892eV) + 0.1530671E+00 ( 4.165eV) + 0.1504261E+00 ( 4.093eV) + 0.1371611E+00 ( 3.732eV) + 0.1248664E+00 ( 3.398eV) + 0.1105136E+00 ( 3.007eV) + 0.9937238E-01 ( 2.704eV) + 0.9834102E-01 ( 2.676eV) + 0.6968987E-01 ( 1.896eV) + 0.5469035E-01 ( 1.488eV) + 0.4753672E-01 ( 1.294eV) + 0.3050180E-01 ( 0.830eV) + -0.5493871E-02 ( -0.149eV) + -0.7159641E-02 ( -0.195eV) + -0.1893091E-01 ( -0.515eV) + -0.2555944E-01 ( -0.696eV) + -0.3196289E-01 ( -0.870eV) + -0.5219721E-01 ( -1.420eV) + -0.5334212E-01 ( -1.452eV) + -0.8914276E-01 ( -2.426eV) + -0.9826304E-01 ( -2.674eV) + -0.1028921E+00 ( -2.800eV) + -0.1043002E+00 ( -2.838eV) + -0.1294826E+00 ( -3.523eV) + -0.1513578E+00 ( -4.119eV) + -0.4087005E+00 ( -11.121eV) + -0.4216428E+00 ( -11.474eV) + -0.4369070E+00 ( -11.889eV) + -0.4494710E+00 ( -12.231eV) + -0.4775086E+00 ( -12.994eV) + -0.4928186E+00 ( -13.410eV) + -0.5749100E+00 ( -15.644eV) + -0.5846293E+00 ( -15.909eV) + -0.5894858E+00 ( -16.041eV) + -0.5922070E+00 ( -16.115eV) + -0.6983064E+00 ( -19.002eV) + -0.7040048E+00 ( -19.157eV) + + Total PSPW energy : -0.2042166558E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.33688 0.13522 -0.00381 ) + ( 0.18444 -0.70073 -0.09193 ) + ( -0.22170 -0.08724 -0.88348 ) + =================================================== + |S| = 0.12258E+01 + pressure = -.640E+00 au + = -.188E+03 Mbar + = -.188E+05 GPa + = -.186E+09 atm + + + dE/da = -0.37617 + dE/db = -0.70449 + dE/dc = -0.87737 + dE/dalpha = 1.14002 + dE/dbeta = 1.35413 + dE/dgamma = -1.32529 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.233712E+00 + main loop : 0.784790E+01 + epilogue : 0.473778E-01 + total : 0.812899E+01 + cputime/step: 0.196198E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.622358E-01 0.155590E-01 + dot products : 0.642720E+00 0.160680E+00 + geodesic : 0.693347E-01 0.173337E-01 + ffm_dgemm : 0.282311E-01 0.705779E-02 + fmf_dgemm : 0.633419E-01 0.158355E-01 + m_diagonalize : 0.239682E-02 0.599205E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.213892E-01 0.534731E-02 + local pseudopotentials : 0.642347E-02 0.160587E-02 + non-local pseudopotentials : 0.946694E+00 0.236674E+00 + hartree potentials : 0.736713E-03 0.184178E-03 + ion-ion interaction : 0.124551E+01 0.311377E+00 + structure factors : 0.480666E-01 0.120167E-01 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.557010E-01 0.139253E-01 + queue fft : 0.340103E+00 0.850257E-01 + queue fft (serial) : 0.230072E+00 0.575179E-01 + queue fft (message passing): 0.924516E-01 0.231129E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:45:38 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 20 -204.21665583 -7.0D-01 0.88348 0.14446 0.03784 0.21816 2243.0 + + + Restricting large step in mode 1 eval= 9.1D-01 step= 8.1D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 1.2D+00 step= 7.3D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.30 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:45:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.951 -0.425 1.262 > + a2=< -0.250 12.027 0.168 > + a3=< -1.454 0.075 12.315 > + reciprocal: b1=< 0.776 0.015 0.092 > + b2=< 0.028 0.523 0.000 > + b3=< -0.080 -0.009 0.501 > + lattice: a= 8.062 b= 12.031 c= 12.400 + alpha= 88.721 beta= 87.736 gamma= 94.073 + omega= 1198.4 + + density cutoff= 21.000 fft= 18x 28x 28( 2759 waves 2759 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2759 waves 2759 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.65482517 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:45:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2045156014E+03 -0.26829E-04 0.73040E-02 + 20 -0.2045156917E+03 -0.45066E-05 0.11664E-04 + 30 -0.2045157161E+03 -0.10373E-05 0.84762E-05 + 40 -0.2045157210E+03 -0.24880E-06 0.15047E-05 + 50 -0.2045157223E+03 -0.61582E-07 0.35439E-06 + 60 -0.2045157226E+03 -0.17583E-07 0.61250E-07 + 70 -0.2045157227E+03 -0.89118E-08 0.18115E-07 + 80 -0.2045157228E+03 -0.37875E-08 0.12759E-07 + 90 -0.2045157228E+03 -0.56625E-09 0.21430E-08 + 100 -0.2045157228E+03 -0.45162E-09 0.36600E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:46:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2045157228E+03 ( -0.97388E+01/ion) + total orbital energy: -0.7604374421E+01 ( -0.15842E+00/electron) + hartree energy : 0.1107890632E+03 ( 0.23081E+01/electron) + exc-corr energy : -0.5336610307E+02 ( -0.11118E+01/electron) + ion-ion energy : -0.1018146836E+03 ( -0.48483E+01/ion) + + kinetic (planewave) : 0.1575698722E+03 ( 0.32827E+01/electron) + V_local (planewave) : -0.3156582201E+03 ( -0.65762E+01/electron) + V_nl (planewave) : -0.2035651418E+01 ( -0.42409E-01/electron) + V_Coul (planewave) : 0.2215781264E+03 ( 0.46162E+01/electron) + V_xc. (planewave) : -0.6905850146E+02 ( -0.14387E+01/electron) + Virial Coefficient : -0.1048260332E+01 + + orbital energies: + 0.2910638E+00 ( 7.920eV) + 0.2817052E+00 ( 7.666eV) + 0.2628145E+00 ( 7.152eV) + 0.2538307E+00 ( 6.907eV) + 0.2383719E+00 ( 6.486eV) + 0.2237710E+00 ( 6.089eV) + 0.2230110E+00 ( 6.068eV) + 0.2077719E+00 ( 5.654eV) + 0.1968512E+00 ( 5.357eV) + 0.1928787E+00 ( 5.249eV) + 0.1863070E+00 ( 5.070eV) + 0.1702351E+00 ( 4.632eV) + 0.1441132E+00 ( 3.922eV) + 0.1404888E+00 ( 3.823eV) + 0.1271246E+00 ( 3.459eV) + 0.1155722E+00 ( 3.145eV) + 0.1015771E+00 ( 2.764eV) + 0.9136799E-01 ( 2.486eV) + 0.9021185E-01 ( 2.455eV) + 0.6169583E-01 ( 1.679eV) + 0.4935464E-01 ( 1.343eV) + 0.4135203E-01 ( 1.125eV) + 0.2114526E-01 ( 0.575eV) + -0.1324104E-01 ( -0.360eV) + -0.1622916E-01 ( -0.442eV) + -0.2687309E-01 ( -0.731eV) + -0.3472534E-01 ( -0.945eV) + -0.3962631E-01 ( -1.078eV) + -0.6028026E-01 ( -1.640eV) + -0.6091146E-01 ( -1.657eV) + -0.9572446E-01 ( -2.605eV) + -0.1066101E+00 ( -2.901eV) + -0.1095909E+00 ( -2.982eV) + -0.1134494E+00 ( -3.087eV) + -0.1402213E+00 ( -3.816eV) + -0.1605590E+00 ( -4.369eV) + -0.4186966E+00 ( -11.393eV) + -0.4312390E+00 ( -11.735eV) + -0.4469699E+00 ( -12.163eV) + -0.4590897E+00 ( -12.493eV) + -0.4865689E+00 ( -13.240eV) + -0.5006992E+00 ( -13.625eV) + -0.5849048E+00 ( -15.916eV) + -0.5937689E+00 ( -16.157eV) + -0.5972946E+00 ( -16.253eV) + -0.6001932E+00 ( -16.332eV) + -0.7060712E+00 ( -19.213eV) + -0.7112649E+00 ( -19.355eV) + + Total PSPW energy : -0.2045157228E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447544E+01 + main loop : 0.575002E+02 + epilogue : 0.476022E-01 + total : 0.620233E+02 + cputime/step: 0.276443E+00 ( 208 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.456778E+00 0.219605E-02 + dot products : 0.137963E+02 0.663282E-01 + geodesic : 0.107801E+02 0.518272E-01 + ffm_dgemm : 0.236330E+01 0.113620E-01 + fmf_dgemm : 0.761412E+01 0.366063E-01 + m_diagonalize : 0.102466E+00 0.492624E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111167E+01 0.534455E-02 + local pseudopotentials : 0.878096E-03 0.422161E-05 + non-local pseudopotentials : 0.157646E+02 0.757915E-01 + hartree potentials : 0.369010E-01 0.177409E-03 + ion-ion interaction : 0.297415E+01 0.142988E-01 + structure factors : 0.399348E+00 0.191994E-02 + phase factors : 0.612736E-04 0.294584E-06 + masking and packing : 0.141372E+01 0.679672E-02 + queue fft : 0.184211E+02 0.885629E-01 + queue fft (serial) : 0.120631E+02 0.579955E-01 + queue fft (message passing): 0.538839E+01 0.259057E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:46:40 2011 <<< + Line search: + step= 0.30 grad=-6.1D-01 hess=-1.4D+00 energy= -204.515723 mode=negative + new step= 0.59 predicted energy= -205.053368 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:46:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.040 -0.433 1.297 > + a2=< -0.255 12.109 0.171 > + a3=< -1.453 0.078 12.407 > + reciprocal: b1=< 0.768 0.015 0.090 > + b2=< 0.028 0.519 0.000 > + b3=< -0.081 -0.009 0.497 > + lattice: a= 8.156 b= 12.113 c= 12.492 + alpha= 88.701 beta= 87.538 gamma= 94.107 + omega= 1229.4 + + density cutoff= 21.000 fft= 18x 28x 28( 2832 waves 2832 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2832 waves 2832 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.65722320 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:46:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2048090694E+03 -0.25192E-04 0.72957E-02 + 20 -0.2048091618E+03 -0.62211E-05 0.15397E-04 + 30 -0.2048092010E+03 -0.16364E-05 0.17895E-04 + 40 -0.2048092072E+03 -0.25398E-06 0.11137E-05 + 50 -0.2048092088E+03 -0.10682E-06 0.31891E-06 + 60 -0.2048092095E+03 -0.38002E-07 0.11707E-06 + 70 -0.2048092097E+03 -0.14500E-07 0.29792E-07 + 80 -0.2048092098E+03 -0.40136E-08 0.88397E-08 + 90 -0.2048092098E+03 -0.73167E-09 0.21038E-08 + 100 -0.2048092098E+03 -0.54445E-09 0.54800E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:47:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2048092098E+03 ( -0.97528E+01/ion) + total orbital energy: -0.8462925102E+01 ( -0.17631E+00/electron) + hartree energy : 0.1109196343E+03 ( 0.23108E+01/electron) + exc-corr energy : -0.5316903490E+02 ( -0.11077E+01/electron) + ion-ion energy : -0.1010613945E+03 ( -0.48124E+01/ion) + + kinetic (planewave) : 0.1566056693E+03 ( 0.32626E+01/electron) + V_local (planewave) : -0.3159729884E+03 ( -0.65828E+01/electron) + V_nl (planewave) : -0.2131095694E+01 ( -0.44398E-01/electron) + V_Coul (planewave) : 0.2218392687E+03 ( 0.46217E+01/electron) + V_xc. (planewave) : -0.6880377899E+02 ( -0.14334E+01/electron) + Virial Coefficient : -0.1054039711E+01 + + orbital energies: + 0.2772408E+00 ( 7.544eV) + 0.2680208E+00 ( 7.293eV) + 0.2493708E+00 ( 6.786eV) + 0.2414949E+00 ( 6.571eV) + 0.2276987E+00 ( 6.196eV) + 0.2134366E+00 ( 5.808eV) + 0.2116383E+00 ( 5.759eV) + 0.1975214E+00 ( 5.375eV) + 0.1859985E+00 ( 5.061eV) + 0.1826172E+00 ( 4.969eV) + 0.1764930E+00 ( 4.803eV) + 0.1613380E+00 ( 4.390eV) + 0.1356884E+00 ( 3.692eV) + 0.1308873E+00 ( 3.562eV) + 0.1169629E+00 ( 3.183eV) + 0.1067470E+00 ( 2.905eV) + 0.9325743E-01 ( 2.538eV) + 0.8307771E-01 ( 2.261eV) + 0.8193563E-01 ( 2.230eV) + 0.5470742E-01 ( 1.489eV) + 0.4343550E-01 ( 1.182eV) + 0.3567261E-01 ( 0.971eV) + 0.1317376E-01 ( 0.358eV) + -0.2025293E-01 ( -0.551eV) + -0.2550685E-01 ( -0.694eV) + -0.3400204E-01 ( -0.925eV) + -0.4402714E-01 ( -1.198eV) + -0.4630164E-01 ( -1.260eV) + -0.6820926E-01 ( -1.856eV) + -0.6881717E-01 ( -1.873eV) + -0.1029998E+00 ( -2.803eV) + -0.1148900E+00 ( -3.126eV) + -0.1156888E+00 ( -3.148eV) + -0.1228553E+00 ( -3.343eV) + -0.1507629E+00 ( -4.102eV) + -0.1692856E+00 ( -4.607eV) + -0.4276170E+00 ( -11.636eV) + -0.4397975E+00 ( -11.968eV) + -0.4562514E+00 ( -12.415eV) + -0.4681036E+00 ( -12.738eV) + -0.4953695E+00 ( -13.480eV) + -0.5082945E+00 ( -13.832eV) + -0.5940424E+00 ( -16.165eV) + -0.6018083E+00 ( -16.376eV) + -0.6049201E+00 ( -16.461eV) + -0.6083634E+00 ( -16.555eV) + -0.7134770E+00 ( -19.415eV) + -0.7182332E+00 ( -19.544eV) + + Total PSPW energy : -0.2048092098E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447680E+01 + main loop : 0.571686E+02 + epilogue : 0.483031E-01 + total : 0.616937E+02 + cputime/step: 0.272231E+00 ( 210 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.455982E+00 0.217134E-02 + dot products : 0.132962E+02 0.633155E-01 + geodesic : 0.108673E+02 0.517492E-01 + ffm_dgemm : 0.230877E+01 0.109941E-01 + fmf_dgemm : 0.771518E+01 0.367389E-01 + m_diagonalize : 0.101721E+00 0.484384E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.112364E+01 0.535068E-02 + local pseudopotentials : 0.908136E-03 0.432446E-05 + non-local pseudopotentials : 0.156198E+02 0.743802E-01 + hartree potentials : 0.377028E-01 0.179537E-03 + ion-ion interaction : 0.297509E+01 0.141671E-01 + structure factors : 0.389299E+00 0.185380E-02 + phase factors : 0.658035E-04 0.313350E-06 + masking and packing : 0.136021E+01 0.647717E-02 + queue fft : 0.181674E+02 0.865114E-01 + queue fft (serial) : 0.121490E+02 0.578522E-01 + queue fft (message passing): 0.504881E+01 0.240420E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:47:42 2011 <<< + + -------- + Step 21 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.42115946 6.00223661 4.01366616 + 2 Si 14.0000 4.91102559 5.75127371 9.86167416 + 3 Si 14.0000 1.34107517 10.03767956 4.07325934 + 4 Si 14.0000 4.99110988 1.71583076 9.80208098 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.35551438 9.95178667 13.19766537 + 7 Mg 12.0000 3.97667067 1.80172365 0.67767495 + 8 O 8.0000 1.21729094 10.02666294 1.85987460 + 9 O 8.0000 5.11489412 1.72684737 12.01546571 + 10 O 8.0000 5.27042938 7.78830303 2.41521682 + 11 O 8.0000 1.06175568 3.96520729 11.46012349 + 12 O 8.0000 1.29335785 5.99240405 1.80154648 + 13 O 8.0000 5.03882721 5.76110626 12.07379383 + 14 O 8.0000 -0.58258263 11.26413343 4.50340061 + 15 O 8.0000 6.91476769 0.48937689 9.37193970 + 16 O 8.0000 3.44267496 10.83189394 5.16550151 + 17 O 8.0000 2.88951009 0.92161637 8.70983880 + 18 O 8.0000 1.27594156 8.03369994 4.75221246 + 19 O 8.0000 5.05624349 3.71981038 9.12312785 + 20 H 1.0000 5.31552515 7.80517709 3.56565157 + 21 H 1.0000 1.01665991 3.94833323 10.30968874 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.040 -0.433 1.297 > + a2=< -0.255 12.109 0.171 > + a3=< -1.453 0.078 12.407 > + a= 8.156 b= 12.113 c= 12.492 + alpha= 88.701 beta= 87.538 gamma= 94.107 + omega= 1229.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.768 0.015 0.090 > + b2=< 0.028 0.519 0.000 > + b3=< -0.081 -0.009 0.497 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:47:42 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.040 -0.433 1.297 > + a2=< -0.255 12.109 0.171 > + a3=< -1.453 0.078 12.407 > + reciprocal: b1=< 0.768 0.015 0.090 > + b2=< 0.028 0.519 0.000 > + b3=< -0.081 -0.009 0.497 > + lattice: a= 8.156 b= 12.113 c= 12.492 + alpha= 88.701 beta= 87.538 gamma= 94.107 + omega= 1229.4 + + density cutoff= 21.000 fft= 18x 28x 28( 2832 waves 2832 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2832 waves 2832 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.65722320 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:47:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2048092098E+03 -0.26346E-09 0.17607E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:47:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2048092098E+03 ( -0.97528E+01/ion) + total orbital energy: -0.8462924510E+01 ( -0.17631E+00/electron) + hartree energy : 0.1109196349E+03 ( 0.23108E+01/electron) + exc-corr energy : -0.5316903494E+02 ( -0.11077E+01/electron) + ion-ion energy : -0.1010613945E+03 ( -0.48124E+01/ion) + + kinetic (planewave) : 0.1566056687E+03 ( 0.32626E+01/electron) + V_local (planewave) : -0.3159729887E+03 ( -0.65828E+01/electron) + V_nl (planewave) : -0.2131095339E+01 ( -0.44398E-01/electron) + V_Coul (planewave) : 0.2218392699E+03 ( 0.46217E+01/electron) + V_xc. (planewave) : -0.6880377905E+02 ( -0.14334E+01/electron) + Virial Coefficient : -0.1054039707E+01 + + orbital energies: + 0.2772408E+00 ( 7.544eV) + 0.2680208E+00 ( 7.293eV) + 0.2493708E+00 ( 6.786eV) + 0.2414949E+00 ( 6.571eV) + 0.2276987E+00 ( 6.196eV) + 0.2134366E+00 ( 5.808eV) + 0.2116383E+00 ( 5.759eV) + 0.1975214E+00 ( 5.375eV) + 0.1859985E+00 ( 5.061eV) + 0.1826172E+00 ( 4.969eV) + 0.1764930E+00 ( 4.803eV) + 0.1613380E+00 ( 4.390eV) + 0.1356884E+00 ( 3.692eV) + 0.1308873E+00 ( 3.562eV) + 0.1169630E+00 ( 3.183eV) + 0.1067470E+00 ( 2.905eV) + 0.9325743E-01 ( 2.538eV) + 0.8307772E-01 ( 2.261eV) + 0.8193564E-01 ( 2.230eV) + 0.5470743E-01 ( 1.489eV) + 0.4343550E-01 ( 1.182eV) + 0.3567261E-01 ( 0.971eV) + 0.1317377E-01 ( 0.358eV) + -0.2025292E-01 ( -0.551eV) + -0.2550684E-01 ( -0.694eV) + -0.3400203E-01 ( -0.925eV) + -0.4402713E-01 ( -1.198eV) + -0.4630163E-01 ( -1.260eV) + -0.6820925E-01 ( -1.856eV) + -0.6881716E-01 ( -1.873eV) + -0.1029998E+00 ( -2.803eV) + -0.1148900E+00 ( -3.126eV) + -0.1156888E+00 ( -3.148eV) + -0.1228553E+00 ( -3.343eV) + -0.1507628E+00 ( -4.102eV) + -0.1692856E+00 ( -4.607eV) + -0.4276170E+00 ( -11.636eV) + -0.4397975E+00 ( -11.968eV) + -0.4562514E+00 ( -12.415eV) + -0.4681036E+00 ( -12.738eV) + -0.4953695E+00 ( -13.480eV) + -0.5082945E+00 ( -13.832eV) + -0.5940424E+00 ( -16.165eV) + -0.6018083E+00 ( -16.376eV) + -0.6049201E+00 ( -16.461eV) + -0.6083634E+00 ( -16.555eV) + -0.7134769E+00 ( -19.415eV) + -0.7182332E+00 ( -19.544eV) + + Total PSPW energy : -0.2048092098E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.24284 0.12254 -0.01458 ) + ( 0.16326 -0.59717 -0.08472 ) + ( -0.19799 -0.07998 -0.75444 ) + =================================================== + |S| = 0.10390E+01 + pressure = -.531E+00 au + = -.156E+03 Mbar + = -.156E+05 GPa + = -.154E+09 atm + + + dE/da = -0.27957 + dE/db = -0.60069 + dE/dc = -0.74813 + dE/dalpha = 1.06988 + dE/dbeta = 1.29989 + dE/dgamma = -1.22338 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.233618E+00 + main loop : 0.799183E+01 + epilogue : 0.500300E-01 + total : 0.827547E+01 + cputime/step: 0.199796E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.622318E-01 0.155579E-01 + dot products : 0.729471E+00 0.182368E+00 + geodesic : 0.745249E-01 0.186312E-01 + ffm_dgemm : 0.303240E-01 0.758100E-02 + fmf_dgemm : 0.683379E-01 0.170845E-01 + m_diagonalize : 0.240111E-02 0.600278E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.214398E-01 0.535995E-02 + local pseudopotentials : 0.667119E-02 0.166780E-02 + non-local pseudopotentials : 0.106788E+01 0.266969E+00 + hartree potentials : 0.765800E-03 0.191450E-03 + ion-ion interaction : 0.124692E+01 0.311729E+00 + structure factors : 0.511012E-01 0.127753E-01 + phase factors : 0.779629E-04 0.194907E-04 + masking and packing : 0.586007E-01 0.146502E-01 + queue fft : 0.346552E+00 0.866379E-01 + queue fft (serial) : 0.231408E+00 0.578520E-01 + queue fft (message passing): 0.968552E-01 0.242138E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:47:50 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 21 -204.80920981 -5.9D-01 0.75444 0.12244 0.03696 0.18541 2375.0 + + + Restricting large step in mode 1 eval= 9.0D-01 step= 7.7D-01 new= 3.0D-01 + Restricting large step in mode 66 eval= 1.0D+00 step= 6.9D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.49 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:47:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.096 -0.445 1.353 > + a2=< -0.262 12.234 0.175 > + a3=< -1.453 0.082 12.563 > + reciprocal: b1=< 0.762 0.015 0.088 > + b2=< 0.028 0.514 0.000 > + b3=< -0.082 -0.009 0.491 > + lattice: a= 8.221 b= 12.238 c= 12.647 + alpha= 88.672 beta= 87.132 gamma= 94.180 + omega= 1266.9 + + density cutoff= 21.000 fft= 18x 28x 28( 2912 waves 2912 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 2912 waves 2912 per task) + ewald summation: cut radius= 2.62 and 8 + madelung= 1.65551691 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:47:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2051711904E+03 -0.37948E-04 0.95032E-02 + 20 -0.2051712997E+03 -0.47365E-05 0.82327E-05 + 30 -0.2051713275E+03 -0.15152E-05 0.10940E-04 + 40 -0.2051713349E+03 -0.32262E-06 0.28017E-05 + 50 -0.2051713364E+03 -0.78008E-07 0.36217E-06 + 60 -0.2051713368E+03 -0.16369E-07 0.60672E-07 + 70 -0.2051713369E+03 -0.60540E-08 0.92423E-08 + 80 -0.2051713370E+03 -0.22545E-08 0.53053E-08 + 90 -0.2051713370E+03 -0.88001E-09 0.92833E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:48:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2051713370E+03 ( -0.97701E+01/ion) + total orbital energy: -0.9425680285E+01 ( -0.19637E+00/electron) + hartree energy : 0.1111983368E+03 ( 0.23166E+01/electron) + exc-corr energy : -0.5292489243E+02 ( -0.11026E+01/electron) + ion-ion energy : -0.1001091732E+03 ( -0.47671E+01/ion) + + kinetic (planewave) : 0.1553752357E+03 ( 0.32370E+01/electron) + V_local (planewave) : -0.3164985783E+03 ( -0.65937E+01/electron) + V_nl (planewave) : -0.2212265598E+01 ( -0.46089E-01/electron) + V_Coul (planewave) : 0.2223966737E+03 ( 0.46333E+01/electron) + V_xc. (planewave) : -0.6848674575E+02 ( -0.14268E+01/electron) + Virial Coefficient : -0.1060663981E+01 + + orbital energies: + 0.2616395E+00 ( 7.120eV) + 0.2522861E+00 ( 6.865eV) + 0.2344253E+00 ( 6.379eV) + 0.2272213E+00 ( 6.183eV) + 0.2162649E+00 ( 5.885eV) + 0.2016225E+00 ( 5.486eV) + 0.1985369E+00 ( 5.403eV) + 0.1851892E+00 ( 5.039eV) + 0.1746953E+00 ( 4.754eV) + 0.1717369E+00 ( 4.673eV) + 0.1659896E+00 ( 4.517eV) + 0.1499750E+00 ( 4.081eV) + 0.1251904E+00 ( 3.407eV) + 0.1202981E+00 ( 3.274eV) + 0.1061935E+00 ( 2.890eV) + 0.9645566E-01 ( 2.625eV) + 0.8382535E-01 ( 2.281eV) + 0.7268394E-01 ( 1.978eV) + 0.7242624E-01 ( 1.971eV) + 0.4725313E-01 ( 1.286eV) + 0.3488302E-01 ( 0.949eV) + 0.2697190E-01 ( 0.734eV) + 0.4166149E-02 ( 0.113eV) + -0.2824259E-01 ( -0.769eV) + -0.3342231E-01 ( -0.909eV) + -0.4258580E-01 ( -1.159eV) + -0.5217486E-01 ( -1.420eV) + -0.5451768E-01 ( -1.484eV) + -0.7707437E-01 ( -2.097eV) + -0.7764653E-01 ( -2.113eV) + -0.1096454E+00 ( -2.984eV) + -0.1216439E+00 ( -3.310eV) + -0.1229177E+00 ( -3.345eV) + -0.1325260E+00 ( -3.606eV) + -0.1632604E+00 ( -4.443eV) + -0.1790455E+00 ( -4.872eV) + -0.4382291E+00 ( -11.925eV) + -0.4497121E+00 ( -12.237eV) + -0.4679103E+00 ( -12.733eV) + -0.4790010E+00 ( -13.034eV) + -0.5055772E+00 ( -13.758eV) + -0.5172009E+00 ( -14.074eV) + -0.6029454E+00 ( -16.407eV) + -0.6093034E+00 ( -16.580eV) + -0.6133941E+00 ( -16.691eV) + -0.6176627E+00 ( -16.808eV) + -0.7214770E+00 ( -19.633eV) + -0.7256540E+00 ( -19.746eV) + + Total PSPW energy : -0.2051713370E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447680E+01 + main loop : 0.563752E+02 + epilogue : 0.596480E-01 + total : 0.609116E+02 + cputime/step: 0.281876E+00 ( 200 evalulations, 87 linesearches) + + +Time spent doing total step + FFTs : 0.436392E+00 0.218196E-02 + dot products : 0.138131E+02 0.690653E-01 + geodesic : 0.104177E+02 0.520887E-01 + ffm_dgemm : 0.241567E+01 0.120784E-01 + fmf_dgemm : 0.777481E+01 0.388740E-01 + m_diagonalize : 0.985129E-01 0.492564E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106935E+01 0.534677E-02 + local pseudopotentials : 0.916004E-03 0.458002E-05 + non-local pseudopotentials : 0.163269E+02 0.816347E-01 + hartree potentials : 0.369511E-01 0.184755E-03 + ion-ion interaction : 0.267823E+01 0.133911E-01 + structure factors : 0.374933E+00 0.187467E-02 + phase factors : 0.638962E-04 0.319481E-06 + masking and packing : 0.137160E+01 0.685800E-02 + queue fft : 0.177529E+02 0.887647E-01 + queue fft (serial) : 0.117094E+02 0.585472E-01 + queue fft (message passing): 0.510298E+01 0.255149E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:48:51 2011 <<< + Line search: + step= 0.49 grad=-4.5D-01 hess=-5.9D-01 energy= -205.171337 mode=negative + new step= 0.98 predicted energy= -205.816701 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:48:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.152 -0.457 1.409 > + a2=< -0.269 12.358 0.179 > + a3=< -1.452 0.087 12.720 > + reciprocal: b1=< 0.757 0.015 0.086 > + b2=< 0.029 0.509 0.000 > + b3=< -0.084 -0.009 0.484 > + lattice: a= 8.286 b= 12.363 c= 12.803 + alpha= 88.643 beta= 86.732 gamma= 94.252 + omega= 1305.2 + + density cutoff= 21.000 fft= 18x 28x 28( 3004 waves 3004 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 3004 waves 3004 per task) + ewald summation: cut radius= 2.64 and 8 + madelung= 1.65385858 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:48:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2055154993E+03 -0.38754E-04 0.96250E-02 + 20 -0.2055156001E+03 -0.31579E-05 0.65899E-05 + 30 -0.2055156152E+03 -0.74592E-06 0.20714E-05 + 40 -0.2055156195E+03 -0.28721E-06 0.87591E-06 + 50 -0.2055156214E+03 -0.11770E-06 0.49184E-06 + 60 -0.2055156221E+03 -0.30099E-07 0.12717E-06 + 70 -0.2055156222E+03 -0.69634E-08 0.16987E-07 + 80 -0.2055156222E+03 -0.19151E-08 0.48580E-08 + 90 -0.2055156223E+03 -0.53531E-09 0.16027E-08 + 100 -0.2055156223E+03 -0.44066E-09 0.50307E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:49:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2055156223E+03 ( -0.97865E+01/ion) + total orbital energy: -0.1035492626E+02 ( -0.21573E+00/electron) + hartree energy : 0.1114752321E+03 ( 0.23224E+01/electron) + exc-corr energy : -0.5268782299E+02 ( -0.10977E+01/electron) + ion-ion energy : -0.9917651583E+02 ( -0.47227E+01/ion) + + kinetic (planewave) : 0.1542154952E+03 ( 0.32128E+01/electron) + V_local (planewave) : -0.3170373955E+03 ( -0.66049E+01/electron) + V_nl (planewave) : -0.2304615156E+01 ( -0.48013E-01/electron) + V_Coul (planewave) : 0.2229504641E+03 ( 0.46448E+01/electron) + V_xc. (planewave) : -0.6817887490E+02 ( -0.14204E+01/electron) + Virial Coefficient : -0.1067145822E+01 + + orbital energies: + 0.2474771E+00 ( 6.734eV) + 0.2380628E+00 ( 6.478eV) + 0.2197675E+00 ( 5.980eV) + 0.2132931E+00 ( 5.804eV) + 0.2041449E+00 ( 5.555eV) + 0.1900682E+00 ( 5.172eV) + 0.1855597E+00 ( 5.049eV) + 0.1729836E+00 ( 4.707eV) + 0.1637640E+00 ( 4.456eV) + 0.1606269E+00 ( 4.371eV) + 0.1550332E+00 ( 4.219eV) + 0.1393455E+00 ( 3.792eV) + 0.1157018E+00 ( 3.148eV) + 0.1101067E+00 ( 2.996eV) + 0.9594721E-01 ( 2.611eV) + 0.8651331E-01 ( 2.354eV) + 0.7485929E-01 ( 2.037eV) + 0.6340250E-01 ( 1.725eV) + 0.6169067E-01 ( 1.679eV) + 0.3957627E-01 ( 1.077eV) + 0.2669346E-01 ( 0.726eV) + 0.1854856E-01 ( 0.505eV) + -0.4831044E-02 ( -0.131eV) + -0.3620689E-01 ( -0.985eV) + -0.4107466E-01 ( -1.118eV) + -0.5144423E-01 ( -1.400eV) + -0.5845377E-01 ( -1.591eV) + -0.6415110E-01 ( -1.746eV) + -0.8485181E-01 ( -2.309eV) + -0.8663602E-01 ( -2.358eV) + -0.1155847E+00 ( -3.145eV) + -0.1274890E+00 ( -3.469eV) + -0.1297785E+00 ( -3.531eV) + -0.1409468E+00 ( -3.835eV) + -0.1756232E+00 ( -4.779eV) + -0.1896196E+00 ( -5.160eV) + -0.4483602E+00 ( -12.201eV) + -0.4591614E+00 ( -12.495eV) + -0.4789367E+00 ( -13.033eV) + -0.4894235E+00 ( -13.318eV) + -0.5152713E+00 ( -14.021eV) + -0.5258391E+00 ( -14.309eV) + -0.6108941E+00 ( -16.623eV) + -0.6161673E+00 ( -16.767eV) + -0.6219637E+00 ( -16.925eV) + -0.6267243E+00 ( -17.054eV) + -0.7287351E+00 ( -19.830eV) + -0.7324614E+00 ( -19.931eV) + + Total PSPW energy : -0.2055156223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447431E+01 + main loop : 0.589990E+02 + epilogue : 0.483501E-01 + total : 0.635217E+02 + cputime/step: 0.283649E+00 ( 208 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.453905E+00 0.218223E-02 + dot products : 0.142927E+02 0.687150E-01 + geodesic : 0.112493E+02 0.540833E-01 + ffm_dgemm : 0.252748E+01 0.121513E-01 + fmf_dgemm : 0.818663E+01 0.393588E-01 + m_diagonalize : 0.102386E+00 0.492243E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111170E+01 0.534473E-02 + local pseudopotentials : 0.984907E-03 0.473513E-05 + non-local pseudopotentials : 0.169286E+02 0.813875E-01 + hartree potentials : 0.369120E-01 0.177461E-03 + ion-ion interaction : 0.297507E+01 0.143032E-01 + structure factors : 0.415774E+00 0.199891E-02 + phase factors : 0.641346E-04 0.308339E-06 + masking and packing : 0.139176E+01 0.669116E-02 + queue fft : 0.181764E+02 0.873865E-01 + queue fft (serial) : 0.121412E+02 0.583712E-01 + queue fft (message passing): 0.509593E+01 0.244997E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:49:55 2011 <<< + + -------- + Step 22 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.44174402 6.12434599 4.13630679 + 2 Si 14.0000 4.98926603 5.86366346 10.17180397 + 3 Si 14.0000 1.35690696 10.24289706 4.19891194 + 4 Si 14.0000 5.07410308 1.74511239 10.10919882 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.40088080 10.15672822 13.57309532 + 7 Mg 12.0000 4.03012925 1.83128123 0.73501544 + 8 O 8.0000 1.22764796 10.23105521 1.92610384 + 9 O 8.0000 5.20336208 1.75695424 12.38200693 + 10 O 8.0000 5.33884514 7.93903264 2.53408677 + 11 O 8.0000 1.09216491 4.04897681 11.77402400 + 12 O 8.0000 1.30841418 6.11372083 1.86475875 + 13 O 8.0000 5.12259587 5.87428862 12.44335201 + 14 O 8.0000 -0.59326678 11.49845525 4.62240628 + 15 O 8.0000 7.02427682 0.48955420 9.68570449 + 16 O 8.0000 3.48816812 11.04976423 5.34067958 + 17 O 8.0000 2.94284192 0.93824522 8.96743119 + 18 O 8.0000 1.29392771 8.19811886 4.89398982 + 19 O 8.0000 5.13708234 3.78989059 9.41412094 + 20 H 1.0000 5.38651489 7.95660210 3.71522729 + 21 H 1.0000 1.04449515 4.03140735 10.59288348 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.152 -0.457 1.409 > + a2=< -0.269 12.358 0.179 > + a3=< -1.452 0.087 12.720 > + a= 8.286 b= 12.363 c= 12.803 + alpha= 88.643 beta= 86.732 gamma= 94.252 + omega= 1305.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.757 0.015 0.086 > + b2=< 0.029 0.509 0.000 > + b3=< -0.084 -0.009 0.484 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:49:55 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.152 -0.457 1.409 > + a2=< -0.269 12.358 0.179 > + a3=< -1.452 0.087 12.720 > + reciprocal: b1=< 0.757 0.015 0.086 > + b2=< 0.029 0.509 0.000 > + b3=< -0.084 -0.009 0.484 > + lattice: a= 8.286 b= 12.363 c= 12.803 + alpha= 88.643 beta= 86.732 gamma= 94.252 + omega= 1305.2 + + density cutoff= 21.000 fft= 18x 28x 28( 3004 waves 3004 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 3004 waves 3004 per task) + ewald summation: cut radius= 2.64 and 8 + madelung= 1.65385858 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:49:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2055156223E+03 -0.19881E-09 0.12504E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:49:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2055156223E+03 ( -0.97865E+01/ion) + total orbital energy: -0.1035492580E+02 ( -0.21573E+00/electron) + hartree energy : 0.1114752325E+03 ( 0.23224E+01/electron) + exc-corr energy : -0.5268782300E+02 ( -0.10977E+01/electron) + ion-ion energy : -0.9917651583E+02 ( -0.47227E+01/ion) + + kinetic (planewave) : 0.1542154950E+03 ( 0.32128E+01/electron) + V_local (planewave) : -0.3170373961E+03 ( -0.66049E+01/electron) + V_nl (planewave) : -0.2304614938E+01 ( -0.48013E-01/electron) + V_Coul (planewave) : 0.2229504651E+03 ( 0.46448E+01/electron) + V_xc. (planewave) : -0.6817887491E+02 ( -0.14204E+01/electron) + Virial Coefficient : -0.1067145820E+01 + + orbital energies: + 0.2474771E+00 ( 6.734eV) + 0.2380628E+00 ( 6.478eV) + 0.2197675E+00 ( 5.980eV) + 0.2132931E+00 ( 5.804eV) + 0.2041449E+00 ( 5.555eV) + 0.1900682E+00 ( 5.172eV) + 0.1855597E+00 ( 5.049eV) + 0.1729836E+00 ( 4.707eV) + 0.1637640E+00 ( 4.456eV) + 0.1606268E+00 ( 4.371eV) + 0.1550332E+00 ( 4.219eV) + 0.1393455E+00 ( 3.792eV) + 0.1157018E+00 ( 3.148eV) + 0.1101066E+00 ( 2.996eV) + 0.9594720E-01 ( 2.611eV) + 0.8651331E-01 ( 2.354eV) + 0.7485928E-01 ( 2.037eV) + 0.6340249E-01 ( 1.725eV) + 0.6169067E-01 ( 1.679eV) + 0.3957627E-01 ( 1.077eV) + 0.2669347E-01 ( 0.726eV) + 0.1854856E-01 ( 0.505eV) + -0.4831033E-02 ( -0.131eV) + -0.3620688E-01 ( -0.985eV) + -0.4107464E-01 ( -1.118eV) + -0.5144421E-01 ( -1.400eV) + -0.5845376E-01 ( -1.591eV) + -0.6415109E-01 ( -1.746eV) + -0.8485179E-01 ( -2.309eV) + -0.8663601E-01 ( -2.358eV) + -0.1155847E+00 ( -3.145eV) + -0.1274890E+00 ( -3.469eV) + -0.1297784E+00 ( -3.531eV) + -0.1409468E+00 ( -3.835eV) + -0.1756232E+00 ( -4.779eV) + -0.1896196E+00 ( -5.160eV) + -0.4483602E+00 ( -12.201eV) + -0.4591614E+00 ( -12.495eV) + -0.4789367E+00 ( -13.033eV) + -0.4894235E+00 ( -13.318eV) + -0.5152713E+00 ( -14.021eV) + -0.5258391E+00 ( -14.309eV) + -0.6108941E+00 ( -16.623eV) + -0.6161673E+00 ( -16.767eV) + -0.6219637E+00 ( -16.925eV) + -0.6267242E+00 ( -17.054eV) + -0.7287351E+00 ( -19.830eV) + -0.7324614E+00 ( -19.931eV) + + Total PSPW energy : -0.2055156223E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.15746 0.10753 -0.01173 ) + ( 0.14151 -0.47155 -0.08219 ) + ( -0.14981 -0.07674 -0.58469 ) + =================================================== + |S| = 0.80983E+00 + pressure = -.405E+00 au + = -.119E+03 Mbar + = -.119E+05 GPa + = -.117E+09 atm + + + dE/da = -0.18821 + dE/db = -0.47484 + dE/dc = -0.58013 + dE/dalpha = 1.05889 + dE/dbeta = 1.02080 + dE/dgamma = -1.09845 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.232502E+00 + main loop : 0.810104E+01 + epilogue : 0.480130E-01 + total : 0.838156E+01 + cputime/step: 0.202526E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.621424E-01 0.155356E-01 + dot products : 0.810368E+00 0.202592E+00 + geodesic : 0.802338E-01 0.200585E-01 + ffm_dgemm : 0.336199E-01 0.840497E-02 + fmf_dgemm : 0.731552E-01 0.182888E-01 + m_diagonalize : 0.246096E-02 0.615239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.213749E-01 0.534374E-02 + local pseudopotentials : 0.694728E-02 0.173682E-02 + non-local pseudopotentials : 0.117047E+01 0.292619E+00 + hartree potentials : 0.757217E-03 0.189304E-03 + ion-ion interaction : 0.124578E+01 0.311444E+00 + structure factors : 0.537059E-01 0.134265E-01 + phase factors : 0.698566E-04 0.174642E-04 + masking and packing : 0.575640E-01 0.143910E-01 + queue fft : 0.347669E+00 0.869172E-01 + queue fft (serial) : 0.232591E+00 0.581478E-01 + queue fft (message passing): 0.968406E-01 0.242102E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:50:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 22 -205.51562225 -7.1D-01 0.58469 0.09544 0.05078 0.31231 2507.8 + + + Restricting large step in mode 1 eval= 7.9D-01 step= 9.5D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:50:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.233 -0.468 1.456 > + a2=< -0.276 12.486 0.184 > + a3=< -1.451 0.091 12.814 > + reciprocal: b1=< 0.749 0.015 0.085 > + b2=< 0.029 0.504 0.000 > + b3=< -0.085 -0.009 0.481 > + lattice: a= 8.374 b= 12.490 c= 12.896 + alpha= 88.614 beta= 86.464 gamma= 94.303 + omega= 1341.9 + + density cutoff= 21.000 fft= 18x 28x 28( 3088 waves 3088 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 3088 waves 3088 per task) + ewald summation: cut radius= 2.67 and 8 + madelung= 1.65502770 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:50:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2057772989E+03 -0.27064E-04 0.82410E-02 + 20 -0.2057773703E+03 -0.25092E-05 0.47271E-05 + 30 -0.2057773842E+03 -0.69572E-06 0.33828E-05 + 40 -0.2057773875E+03 -0.14812E-06 0.77874E-06 + 50 -0.2057773881E+03 -0.24753E-07 0.99390E-07 + 60 -0.2057773882E+03 -0.54227E-08 0.20399E-07 + 70 -0.2057773883E+03 -0.91661E-09 0.22700E-08 + 80 -0.2057773883E+03 -0.72581E-09 0.11473E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:50:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2057773883E+03 ( -0.97989E+01/ion) + total orbital energy: -0.1120448224E+02 ( -0.23343E+00/electron) + hartree energy : 0.1116478600E+03 ( 0.23260E+01/electron) + exc-corr energy : -0.5247713748E+02 ( -0.10933E+01/electron) + ion-ion energy : -0.9835382301E+02 ( -0.46835E+01/ion) + + kinetic (planewave) : 0.1531937167E+03 ( 0.31915E+01/electron) + V_local (planewave) : -0.3174114607E+03 ( -0.66127E+01/electron) + V_nl (planewave) : -0.2376543741E+01 ( -0.49511E-01/electron) + V_Coul (planewave) : 0.2232957200E+03 ( 0.46520E+01/electron) + V_xc. (planewave) : -0.6790591447E+02 ( -0.14147E+01/electron) + Virial Coefficient : -0.1073139307E+01 + + orbital energies: + 0.2340622E+00 ( 6.369eV) + 0.2250138E+00 ( 6.123eV) + 0.2071572E+00 ( 5.637eV) + 0.2007923E+00 ( 5.464eV) + 0.1930900E+00 ( 5.254eV) + 0.1791822E+00 ( 4.876eV) + 0.1744003E+00 ( 4.746eV) + 0.1615325E+00 ( 4.396eV) + 0.1534598E+00 ( 4.176eV) + 0.1502281E+00 ( 4.088eV) + 0.1445893E+00 ( 3.935eV) + 0.1299987E+00 ( 3.537eV) + 0.1075923E+00 ( 2.928eV) + 0.1009538E+00 ( 2.747eV) + 0.8655718E-01 ( 2.355eV) + 0.7749299E-01 ( 2.109eV) + 0.6677620E-01 ( 1.817eV) + 0.5443838E-01 ( 1.481eV) + 0.5313650E-01 ( 1.446eV) + 0.3187394E-01 ( 0.867eV) + 0.1968974E-01 ( 0.536eV) + 0.1231316E-01 ( 0.335eV) + -0.1275402E-01 ( -0.347eV) + -0.4314953E-01 ( -1.174eV) + -0.4813942E-01 ( -1.310eV) + -0.5997421E-01 ( -1.632eV) + -0.6493613E-01 ( -1.767eV) + -0.7323182E-01 ( -1.993eV) + -0.9240883E-01 ( -2.515eV) + -0.9505225E-01 ( -2.587eV) + -0.1208588E+00 ( -3.289eV) + -0.1327696E+00 ( -3.613eV) + -0.1367782E+00 ( -3.722eV) + -0.1484563E+00 ( -4.040eV) + -0.1865341E+00 ( -5.076eV) + -0.1990479E+00 ( -5.416eV) + -0.4574173E+00 ( -12.447eV) + -0.4678760E+00 ( -12.732eV) + -0.4883009E+00 ( -13.287eV) + -0.4985450E+00 ( -13.566eV) + -0.5240232E+00 ( -14.260eV) + -0.5336508E+00 ( -14.521eV) + -0.6189976E+00 ( -16.844eV) + -0.6236123E+00 ( -16.969eV) + -0.6305413E+00 ( -17.158eV) + -0.6352654E+00 ( -17.287eV) + -0.7354391E+00 ( -20.012eV) + -0.7388119E+00 ( -20.104eV) + + Total PSPW energy : -0.2057773883E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447957E+01 + main loop : 0.477387E+02 + epilogue : 0.489309E-01 + total : 0.522672E+02 + cputime/step: 0.289325E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.360209E+00 0.218308E-02 + dot products : 0.120974E+02 0.733175E-01 + geodesic : 0.893058E+01 0.541247E-01 + ffm_dgemm : 0.206050E+01 0.124879E-01 + fmf_dgemm : 0.665771E+01 0.403497E-01 + m_diagonalize : 0.805216E-01 0.488010E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.882310E+00 0.534734E-02 + local pseudopotentials : 0.104213E-02 0.631592E-05 + non-local pseudopotentials : 0.142403E+02 0.863048E-01 + hartree potentials : 0.304713E-01 0.184675E-03 + ion-ion interaction : 0.237958E+01 0.144217E-01 + structure factors : 0.340707E+00 0.206489E-02 + phase factors : 0.619888E-04 0.375690E-06 + masking and packing : 0.111863E+01 0.677955E-02 + queue fft : 0.144425E+02 0.875305E-01 + queue fft (serial) : 0.963120E+01 0.583709E-01 + queue fft (message passing): 0.404239E+01 0.244993E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:50:55 2011 <<< + Line search: + step= 0.50 grad=-2.8D-01 hess=-5.0D-01 energy= -205.777388 mode=negative + new step= 0.99 predicted energy= -206.286587 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:50:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.314 -0.479 1.502 > + a2=< -0.282 12.614 0.188 > + a3=< -1.451 0.096 12.909 > + reciprocal: b1=< 0.742 0.015 0.083 > + b2=< 0.029 0.499 0.000 > + b3=< -0.087 -0.009 0.477 > + lattice: a= 8.462 b= 12.618 c= 12.990 + alpha= 88.586 beta= 86.201 gamma= 94.353 + omega= 1379.4 + + density cutoff= 21.000 fft= 18x 28x 28( 3172 waves 3172 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 3172 waves 3172 per task) + ewald summation: cut radius= 2.69 and 8 + madelung= 1.65617430 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2060304339E+03 -0.27092E-04 0.81525E-02 + 20 -0.2060305079E+03 -0.26575E-05 0.61791E-05 + 30 -0.2060305229E+03 -0.72800E-06 0.48253E-05 + 40 -0.2060305261E+03 -0.13120E-06 0.89445E-06 + 50 -0.2060305267E+03 -0.24533E-07 0.14558E-06 + 60 -0.2060305268E+03 -0.45503E-08 0.24953E-07 + 70 -0.2060305269E+03 -0.70885E-09 0.14953E-08 + 80 -0.2060305269E+03 -0.59632E-09 0.54740E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2060305269E+03 ( -0.98110E+01/ion) + total orbital energy: -0.1202360665E+02 ( -0.25049E+00/electron) + hartree energy : 0.1118295713E+03 ( 0.23298E+01/electron) + exc-corr energy : -0.5227379334E+02 ( -0.10890E+01/electron) + ion-ion energy : -0.9754599645E+02 ( -0.46450E+01/ion) + + kinetic (planewave) : 0.1522256694E+03 ( 0.31714E+01/electron) + V_local (planewave) : -0.3178175554E+03 ( -0.66212E+01/electron) + V_nl (planewave) : -0.2448422300E+01 ( -0.51009E-01/electron) + V_Coul (planewave) : 0.2236591425E+03 ( 0.46596E+01/electron) + V_xc. (planewave) : -0.6764244085E+02 ( -0.14092E+01/electron) + Virial Coefficient : -0.1078985408E+01 + + orbital energies: + 0.2206970E+00 ( 6.006eV) + 0.2122686E+00 ( 5.776eV) + 0.1947996E+00 ( 5.301eV) + 0.1894326E+00 ( 5.155eV) + 0.1817290E+00 ( 4.945eV) + 0.1686989E+00 ( 4.591eV) + 0.1632787E+00 ( 4.443eV) + 0.1507639E+00 ( 4.103eV) + 0.1429025E+00 ( 3.889eV) + 0.1396302E+00 ( 3.800eV) + 0.1349903E+00 ( 3.673eV) + 0.1207609E+00 ( 3.286eV) + 0.9896449E-01 ( 2.693eV) + 0.9244683E-01 ( 2.516eV) + 0.7782223E-01 ( 2.118eV) + 0.6891798E-01 ( 1.875eV) + 0.5885098E-01 ( 1.601eV) + 0.4529364E-01 ( 1.233eV) + 0.4431959E-01 ( 1.206eV) + 0.2444935E-01 ( 0.665eV) + 0.1326488E-01 ( 0.361eV) + 0.6126002E-02 ( 0.167eV) + -0.1993084E-01 ( -0.542eV) + -0.4964757E-01 ( -1.351eV) + -0.5539249E-01 ( -1.507eV) + -0.6807320E-01 ( -1.852eV) + -0.7153592E-01 ( -1.947eV) + -0.8161090E-01 ( -2.221eV) + -0.9933714E-01 ( -2.703eV) + -0.1025563E+00 ( -2.791eV) + -0.1264430E+00 ( -3.441eV) + -0.1380435E+00 ( -3.756eV) + -0.1429051E+00 ( -3.889eV) + -0.1551261E+00 ( -4.221eV) + -0.1973957E+00 ( -5.371eV) + -0.2087983E+00 ( -5.682eV) + -0.4661031E+00 ( -12.683eV) + -0.4761977E+00 ( -12.958eV) + -0.4971829E+00 ( -13.529eV) + -0.5072537E+00 ( -13.803eV) + -0.5324656E+00 ( -14.489eV) + -0.5411978E+00 ( -14.727eV) + -0.6261052E+00 ( -17.037eV) + -0.6301243E+00 ( -17.147eV) + -0.6386948E+00 ( -17.380eV) + -0.6434093E+00 ( -17.508eV) + -0.7418113E+00 ( -20.186eV) + -0.7448696E+00 ( -20.269eV) + + Total PSPW energy : -0.2060305269E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447525E+01 + main loop : 0.480945E+02 + epilogue : 0.484319E-01 + total : 0.526181E+02 + cputime/step: 0.291482E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.362220E+00 0.219527E-02 + dot products : 0.120469E+02 0.730113E-01 + geodesic : 0.870448E+01 0.527544E-01 + ffm_dgemm : 0.214732E+01 0.130141E-01 + fmf_dgemm : 0.695253E+01 0.421366E-01 + m_diagonalize : 0.801098E-01 0.485514E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.882347E+00 0.534756E-02 + local pseudopotentials : 0.998020E-03 0.604861E-05 + non-local pseudopotentials : 0.145994E+02 0.884811E-01 + hartree potentials : 0.295298E-01 0.178969E-03 + ion-ion interaction : 0.238010E+01 0.144249E-01 + structure factors : 0.348796E+00 0.211391E-02 + phase factors : 0.660419E-04 0.400254E-06 + masking and packing : 0.112775E+01 0.683484E-02 + queue fft : 0.145349E+02 0.880905E-01 + queue fft (serial) : 0.971473E+01 0.588772E-01 + queue fft (message passing): 0.407686E+01 0.247083E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:48 2011 <<< + + -------- + Step 23 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.47521411 6.24996066 4.21838618 + 2 Si 14.0000 5.10564389 5.98076471 10.38029870 + 3 Si 14.0000 1.38615460 10.45355863 4.28390124 + 4 Si 14.0000 5.19470340 1.77716674 10.31478364 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.47210921 10.36765311 13.81571641 + 7 Mg 12.0000 4.10874879 1.86307227 0.78296847 + 8 O 8.0000 1.24913997 10.44078641 1.97393293 + 9 O 8.0000 5.33171803 1.78993896 12.62475195 + 10 O 8.0000 5.44296017 8.09539072 2.62590183 + 11 O 8.0000 1.13789783 4.13533466 11.97278305 + 12 O 8.0000 1.33405183 6.23843700 1.90966321 + 13 O 8.0000 5.24680617 5.99228838 12.68902167 + 14 O 8.0000 -0.60167640 11.73818182 4.69792333 + 15 O 8.0000 7.18253440 0.49254355 9.90076155 + 16 O 8.0000 3.56084113 11.27420133 5.46286057 + 17 O 8.0000 3.02001687 0.95652404 9.13582431 + 18 O 8.0000 1.32491400 8.36700236 4.98812882 + 19 O 8.0000 5.25594400 3.86372302 9.61055606 + 20 H 1.0000 5.49427474 8.11370918 3.82619128 + 21 H 1.0000 1.08658326 4.11701620 10.77249360 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.314 -0.479 1.502 > + a2=< -0.282 12.614 0.188 > + a3=< -1.451 0.096 12.909 > + a= 8.462 b= 12.618 c= 12.990 + alpha= 88.586 beta= 86.201 gamma= 94.353 + omega= 1379.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.742 0.015 0.083 > + b2=< 0.029 0.499 0.000 > + b3=< -0.087 -0.009 0.477 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:48 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.314 -0.479 1.502 > + a2=< -0.282 12.614 0.188 > + a3=< -1.451 0.096 12.909 > + reciprocal: b1=< 0.742 0.015 0.083 > + b2=< 0.029 0.499 0.000 > + b3=< -0.087 -0.009 0.477 > + lattice: a= 8.462 b= 12.618 c= 12.990 + alpha= 88.586 beta= 86.201 gamma= 94.353 + omega= 1379.4 + + density cutoff= 21.000 fft= 18x 28x 28( 3172 waves 3172 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 3172 waves 3172 per task) + ewald summation: cut radius= 2.69 and 8 + madelung= 1.65617430 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:51:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2060305269E+03 -0.26991E-09 0.18035E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:51:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2060305269E+03 ( -0.98110E+01/ion) + total orbital energy: -0.1202360644E+02 ( -0.25049E+00/electron) + hartree energy : 0.1118295715E+03 ( 0.23298E+01/electron) + exc-corr energy : -0.5227379332E+02 ( -0.10890E+01/electron) + ion-ion energy : -0.9754599645E+02 ( -0.46450E+01/ion) + + kinetic (planewave) : 0.1522256690E+03 ( 0.31714E+01/electron) + V_local (planewave) : -0.3178175554E+03 ( -0.66212E+01/electron) + V_nl (planewave) : -0.2448422173E+01 ( -0.51009E-01/electron) + V_Coul (planewave) : 0.2236591429E+03 ( 0.46596E+01/electron) + V_xc. (planewave) : -0.6764244082E+02 ( -0.14092E+01/electron) + Virial Coefficient : -0.1078985407E+01 + + orbital energies: + 0.2206970E+00 ( 6.006eV) + 0.2122686E+00 ( 5.776eV) + 0.1947996E+00 ( 5.301eV) + 0.1894326E+00 ( 5.155eV) + 0.1817289E+00 ( 4.945eV) + 0.1686989E+00 ( 4.591eV) + 0.1632787E+00 ( 4.443eV) + 0.1507639E+00 ( 4.103eV) + 0.1429025E+00 ( 3.889eV) + 0.1396302E+00 ( 3.800eV) + 0.1349903E+00 ( 3.673eV) + 0.1207609E+00 ( 3.286eV) + 0.9896448E-01 ( 2.693eV) + 0.9244682E-01 ( 2.516eV) + 0.7782223E-01 ( 2.118eV) + 0.6891798E-01 ( 1.875eV) + 0.5885098E-01 ( 1.601eV) + 0.4529364E-01 ( 1.233eV) + 0.4431959E-01 ( 1.206eV) + 0.2444935E-01 ( 0.665eV) + 0.1326488E-01 ( 0.361eV) + 0.6125997E-02 ( 0.167eV) + -0.1993083E-01 ( -0.542eV) + -0.4964756E-01 ( -1.351eV) + -0.5539249E-01 ( -1.507eV) + -0.6807320E-01 ( -1.852eV) + -0.7153592E-01 ( -1.947eV) + -0.8161090E-01 ( -2.221eV) + -0.9933714E-01 ( -2.703eV) + -0.1025563E+00 ( -2.791eV) + -0.1264430E+00 ( -3.441eV) + -0.1380435E+00 ( -3.756eV) + -0.1429051E+00 ( -3.889eV) + -0.1551260E+00 ( -4.221eV) + -0.1973957E+00 ( -5.371eV) + -0.2087983E+00 ( -5.682eV) + -0.4661031E+00 ( -12.683eV) + -0.4761977E+00 ( -12.958eV) + -0.4971829E+00 ( -13.529eV) + -0.5072537E+00 ( -13.803eV) + -0.5324656E+00 ( -14.489eV) + -0.5411979E+00 ( -14.727eV) + -0.6261052E+00 ( -17.037eV) + -0.6301243E+00 ( -17.147eV) + -0.6386948E+00 ( -17.380eV) + -0.6434093E+00 ( -17.508eV) + -0.7418113E+00 ( -20.186eV) + -0.7448696E+00 ( -20.269eV) + + Total PSPW energy : -0.2060305269E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( -0.08102 0.09666 -0.01779 ) + ( 0.12553 -0.35729 -0.07713 ) + ( -0.12748 -0.07045 -0.48718 ) + =================================================== + |S| = 0.65126E+00 + pressure = -.308E+00 au + = -.908E+02 Mbar + = -.908E+04 GPa + = -.896E+08 atm + + + dE/da = -0.10934 + dE/db = -0.36037 + dE/dc = -0.48270 + dE/dalpha = 1.01075 + dE/dbeta = 0.95877 + dE/dgamma = -1.02237 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.233659E+00 + main loop : 0.830964E+01 + epilogue : 0.483122E-01 + total : 0.859161E+01 + cputime/step: 0.207741E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.624545E-01 0.156136E-01 + dot products : 0.960294E+00 0.240074E+00 + geodesic : 0.878253E-01 0.219563E-01 + ffm_dgemm : 0.372200E-01 0.930500E-02 + fmf_dgemm : 0.797286E-01 0.199322E-01 + m_diagonalize : 0.242376E-02 0.605941E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.213821E-01 0.534552E-02 + local pseudopotentials : 0.730014E-02 0.182503E-02 + non-local pseudopotentials : 0.135237E+01 0.338092E+00 + hartree potentials : 0.779629E-03 0.194907E-03 + ion-ion interaction : 0.124723E+01 0.311806E+00 + structure factors : 0.569568E-01 0.142392E-01 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.591216E-01 0.147804E-01 + queue fft : 0.350726E+00 0.876815E-01 + queue fft (serial) : 0.235036E+00 0.587589E-01 + queue fft (message passing): 0.978403E-01 0.244601E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:51:57 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 23 -206.03052686 -5.1D-01 0.48718 0.07675 0.04353 0.25522 2621.3 + + + Restricting large step in mode 1 eval= 6.8D-01 step= 5.7D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 7.7D-01 step= 6.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.52 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:51:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.354 -0.489 1.550 > + a2=< -0.289 12.760 0.192 > + a3=< -1.450 0.100 13.071 > + reciprocal: b1=< 0.738 0.015 0.082 > + b2=< 0.029 0.493 -0.001 > + b3=< -0.088 -0.009 0.471 > + lattice: a= 8.511 b= 12.764 c= 13.152 + alpha= 88.562 beta= 85.849 gamma= 94.412 + omega= 1420.1 + + density cutoff= 21.000 fft= 18x 28x 28( 3265 waves 3265 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 28( 3265 waves 3265 per task) + ewald summation: cut radius= 2.71 and 8 + madelung= 1.65304849 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:52:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2063186273E+03 -0.42230E-04 0.95264E-02 + 20 -0.2063187484E+03 -0.47998E-05 0.78585E-05 + 30 -0.2063187742E+03 -0.11813E-05 0.62306E-05 + 40 -0.2063187796E+03 -0.27576E-06 0.13268E-05 + 50 -0.2063187811E+03 -0.82775E-07 0.39646E-06 + 60 -0.2063187817E+03 -0.32476E-07 0.12224E-06 + 70 -0.2063187818E+03 -0.90289E-08 0.25857E-07 + 80 -0.2063187819E+03 -0.21883E-08 0.66495E-08 + 90 -0.2063187819E+03 -0.94700E-09 0.75837E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:53:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2063187819E+03 ( -0.98247E+01/ion) + total orbital energy: -0.1281917640E+02 ( -0.26707E+00/electron) + hartree energy : 0.1121927857E+03 ( 0.23373E+01/electron) + exc-corr energy : -0.5205308050E+02 ( -0.10844E+01/electron) + ion-ion energy : -0.9660909598E+02 ( -0.46004E+01/ion) + + kinetic (planewave) : 0.1511673113E+03 ( 0.31493E+01/electron) + V_local (planewave) : -0.3184993198E+03 ( -0.66354E+01/electron) + V_nl (planewave) : -0.2517382507E+01 ( -0.52445E-01/electron) + V_Coul (planewave) : 0.2243855713E+03 ( 0.46747E+01/electron) + V_xc. (planewave) : -0.6735535664E+02 ( -0.14032E+01/electron) + Virial Coefficient : -0.1084801246E+01 + + orbital energies: + 0.2084414E+00 ( 5.672eV) + 0.1997137E+00 ( 5.435eV) + 0.1829865E+00 ( 4.979eV) + 0.1778415E+00 ( 4.839eV) + 0.1712903E+00 ( 4.661eV) + 0.1574173E+00 ( 4.284eV) + 0.1518936E+00 ( 4.133eV) + 0.1406619E+00 ( 3.828eV) + 0.1331511E+00 ( 3.623eV) + 0.1299526E+00 ( 3.536eV) + 0.1260154E+00 ( 3.429eV) + 0.1098331E+00 ( 2.989eV) + 0.8904959E-01 ( 2.423eV) + 0.8323651E-01 ( 2.265eV) + 0.6839465E-01 ( 1.861eV) + 0.6052696E-01 ( 1.647eV) + 0.5062889E-01 ( 1.378eV) + 0.3598585E-01 ( 0.979eV) + 0.3442316E-01 ( 0.937eV) + 0.1784455E-01 ( 0.486eV) + 0.5480731E-02 ( 0.149eV) + -0.1574904E-02 ( -0.043eV) + -0.2756829E-01 ( -0.750eV) + -0.5664754E-01 ( -1.541eV) + -0.6108977E-01 ( -1.662eV) + -0.7528592E-01 ( -2.049eV) + -0.7668089E-01 ( -2.087eV) + -0.8904980E-01 ( -2.423eV) + -0.1049205E+00 ( -2.855eV) + -0.1092426E+00 ( -2.973eV) + -0.1308959E+00 ( -3.562eV) + -0.1419552E+00 ( -3.863eV) + -0.1478222E+00 ( -4.022eV) + -0.1612814E+00 ( -4.389eV) + -0.2092454E+00 ( -5.694eV) + -0.2196478E+00 ( -5.977eV) + -0.4752244E+00 ( -12.932eV) + -0.4846517E+00 ( -13.188eV) + -0.5069673E+00 ( -13.795eV) + -0.5163390E+00 ( -14.050eV) + -0.5402177E+00 ( -14.700eV) + -0.5482374E+00 ( -14.918eV) + -0.6308998E+00 ( -17.168eV) + -0.6345655E+00 ( -17.268eV) + -0.6461244E+00 ( -17.582eV) + -0.6508309E+00 ( -17.710eV) + -0.7473234E+00 ( -20.336eV) + -0.7500679E+00 ( -20.411eV) + + Total PSPW energy : -0.2063187819E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.447218E+01 + main loop : 0.599921E+02 + epilogue : 0.484550E-01 + total : 0.645127E+02 + cputime/step: 0.299960E+00 ( 200 evalulations, 86 linesearches) + + +Time spent doing total step + FFTs : 0.438407E+00 0.219204E-02 + dot products : 0.160861E+02 0.804305E-01 + geodesic : 0.118499E+02 0.592494E-01 + ffm_dgemm : 0.272186E+01 0.136093E-01 + fmf_dgemm : 0.860273E+01 0.430137E-01 + m_diagonalize : 0.972192E-01 0.486096E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106887E+01 0.534437E-02 + local pseudopotentials : 0.106406E-02 0.532031E-05 + non-local pseudopotentials : 0.183414E+02 0.917070E-01 + hartree potentials : 0.359948E-01 0.179974E-03 + ion-ion interaction : 0.267904E+01 0.133952E-01 + structure factors : 0.420985E+00 0.210492E-02 + phase factors : 0.669956E-04 0.334978E-06 + masking and packing : 0.138964E+01 0.694818E-02 + queue fft : 0.176356E+02 0.881779E-01 + queue fft (serial) : 0.118326E+02 0.591629E-01 + queue fft (message passing): 0.488346E+01 0.244173E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:53:01 2011 <<< + Line search: + step= 0.52 grad=-2.7D-01 hess=-5.3D-01 energy= -206.318782 mode=negative + new step= 1.04 predicted energy= -206.897036 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:53:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 18x 28x 28 --> 20x 28x 28 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.394 -0.500 1.598 > + a2=< -0.295 12.906 0.196 > + a3=< -1.449 0.105 13.233 > + reciprocal: b1=< 0.734 0.016 0.080 > + b2=< 0.029 0.488 -0.001 > + b3=< -0.089 -0.009 0.465 > + lattice: a= 8.560 b= 12.911 c= 13.313 + alpha= 88.540 beta= 85.503 gamma= 94.470 + omega= 1461.5 + + density cutoff= 21.000 fft= 20x 28x 28( 3360 waves 3360 per task) + wavefnc cutoff= 21.000 fft= 20x 28x 28( 3360 waves 3360 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.64995086 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:53:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2066112198E+03 -0.43707E-04 0.10060E-01 + 20 -0.2066113653E+03 -0.74373E-05 0.14903E-04 + 30 -0.2066114065E+03 -0.18366E-05 0.12221E-04 + 40 -0.2066114149E+03 -0.42996E-06 0.16345E-05 + 50 -0.2066114172E+03 -0.10876E-06 0.35988E-06 + 60 -0.2066114177E+03 -0.22726E-07 0.62271E-07 + 70 -0.2066114178E+03 -0.70333E-08 0.18664E-07 + 80 -0.2066114179E+03 -0.20583E-08 0.10584E-07 + 90 -0.2066114179E+03 -0.58390E-09 0.20940E-08 + 100 -0.2066114179E+03 -0.51008E-09 0.69382E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:54:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2066114179E+03 ( -0.98386E+01/ion) + total orbital energy: -0.1356525099E+02 ( -0.28261E+00/electron) + hartree energy : 0.1126037436E+03 ( 0.23459E+01/electron) + exc-corr energy : -0.5186760214E+02 ( -0.10806E+01/electron) + ion-ion energy : -0.9568962577E+02 ( -0.45566E+01/ion) + + kinetic (planewave) : 0.1502424508E+03 ( 0.31301E+01/electron) + V_local (planewave) : -0.3192824216E+03 ( -0.66517E+01/electron) + V_nl (planewave) : -0.2617962777E+01 ( -0.54541E-01/electron) + V_Coul (planewave) : 0.2252074873E+03 ( 0.46918E+01/electron) + V_xc. (planewave) : -0.6711480469E+02 ( -0.13982E+01/electron) + Virial Coefficient : -0.1090289069E+01 + + orbital energies: + 0.1962366E+00 ( 5.340eV) + 0.1866111E+00 ( 5.078eV) + 0.1710624E+00 ( 4.655eV) + 0.1665021E+00 ( 4.531eV) + 0.1608603E+00 ( 4.377eV) + 0.1465529E+00 ( 3.988eV) + 0.1411284E+00 ( 3.840eV) + 0.1311141E+00 ( 3.568eV) + 0.1230371E+00 ( 3.348eV) + 0.1203818E+00 ( 3.276eV) + 0.1169809E+00 ( 3.183eV) + 0.1000564E+00 ( 2.723eV) + 0.8003724E-01 ( 2.178eV) + 0.7509009E-01 ( 2.043eV) + 0.6010364E-01 ( 1.636eV) + 0.5216236E-01 ( 1.419eV) + 0.4328862E-01 ( 1.178eV) + 0.2734406E-01 ( 0.744eV) + 0.2549924E-01 ( 0.694eV) + 0.1063815E-01 ( 0.289eV) + -0.2197303E-02 ( -0.060eV) + -0.9141012E-02 ( -0.249eV) + -0.3436503E-01 ( -0.935eV) + -0.6278150E-01 ( -1.708eV) + -0.6756305E-01 ( -1.838eV) + -0.8206466E-01 ( -2.233eV) + -0.8266986E-01 ( -2.250eV) + -0.9569637E-01 ( -2.604eV) + -0.1105628E+00 ( -3.009eV) + -0.1154005E+00 ( -3.140eV) + -0.1364489E+00 ( -3.713eV) + -0.1470831E+00 ( -4.002eV) + -0.1522555E+00 ( -4.143eV) + -0.1661043E+00 ( -4.520eV) + -0.2185085E+00 ( -5.946eV) + -0.2281921E+00 ( -6.209eV) + -0.4838495E+00 ( -13.166eV) + -0.4926295E+00 ( -13.405eV) + -0.5159788E+00 ( -14.041eV) + -0.5246714E+00 ( -14.277eV) + -0.5470299E+00 ( -14.886eV) + -0.5544483E+00 ( -15.087eV) + -0.6344748E+00 ( -17.265eV) + -0.6378951E+00 ( -17.358eV) + -0.6524193E+00 ( -17.753eV) + -0.6569963E+00 ( -17.878eV) + -0.7517236E+00 ( -20.456eV) + -0.7541620E+00 ( -20.522eV) + + Total PSPW energy : -0.2066114179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.493899E+01 + main loop : 0.659543E+02 + epilogue : 0.511761E-01 + total : 0.709445E+02 + cputime/step: 0.309645E+00 ( 213 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.480882E+00 0.225766E-02 + dot products : 0.178495E+02 0.838005E-01 + geodesic : 0.125345E+02 0.588476E-01 + ffm_dgemm : 0.300637E+01 0.141144E-01 + fmf_dgemm : 0.903336E+01 0.424102E-01 + m_diagonalize : 0.103384E+00 0.485369E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125497E+01 0.589187E-02 + local pseudopotentials : 0.106502E-02 0.500007E-05 + non-local pseudopotentials : 0.206629E+02 0.970090E-01 + hartree potentials : 0.386746E-01 0.181571E-03 + ion-ion interaction : 0.297416E+01 0.139632E-01 + structure factors : 0.469417E+00 0.220383E-02 + phase factors : 0.650883E-04 0.305579E-06 + masking and packing : 0.154887E+01 0.727167E-02 + queue fft : 0.192415E+02 0.903356E-01 + queue fft (serial) : 0.124769E+02 0.585772E-01 + queue fft (message passing): 0.561572E+01 0.263649E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:54:12 2011 <<< + + -------- + Step 24 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.48922289 6.39426126 4.34061396 + 2 Si 14.0000 5.16163973 6.11669099 10.68716661 + 3 Si 14.0000 1.39600285 10.69518613 4.40902948 + 4 Si 14.0000 5.25485976 1.81576612 10.61875109 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.50389982 10.60966632 14.19542619 + 7 Mg 12.0000 4.14696280 1.90128593 0.83235439 + 8 O 8.0000 1.25488812 10.68138511 2.03821897 + 9 O 8.0000 5.39597449 1.82956715 12.98956160 + 10 O 8.0000 5.49096929 8.27674292 2.73494588 + 11 O 8.0000 1.15989332 4.23420933 12.29283470 + 12 O 8.0000 1.34392188 6.38174337 1.97105308 + 13 O 8.0000 5.30694073 6.12920889 13.05672749 + 14 O 8.0000 -0.61111735 12.01217332 4.82065881 + 15 O 8.0000 7.26197996 0.49877893 10.20712177 + 16 O 8.0000 3.59198179 11.53252922 5.63387991 + 17 O 8.0000 3.05888082 0.97842303 9.39390066 + 18 O 8.0000 1.33673123 8.56074089 5.13019419 + 19 O 8.0000 5.31413139 3.95021136 9.89758639 + 20 H 1.0000 5.54421730 8.29589106 3.96671793 + 21 H 1.0000 1.10664531 4.21506119 11.06106264 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.394 -0.500 1.598 > + a2=< -0.295 12.906 0.196 > + a3=< -1.449 0.105 13.233 > + a= 8.560 b= 12.911 c= 13.313 + alpha= 88.540 beta= 85.503 gamma= 94.470 + omega= 1461.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.734 0.016 0.080 > + b2=< 0.029 0.488 -0.001 > + b3=< -0.089 -0.009 0.465 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:12 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.394 -0.500 1.598 > + a2=< -0.295 12.906 0.196 > + a3=< -1.449 0.105 13.233 > + reciprocal: b1=< 0.734 0.016 0.080 > + b2=< 0.029 0.488 -0.001 > + b3=< -0.089 -0.009 0.465 > + lattice: a= 8.560 b= 12.911 c= 13.313 + alpha= 88.540 beta= 85.503 gamma= 94.470 + omega= 1461.5 + + density cutoff= 21.000 fft= 20x 28x 28( 3360 waves 3360 per task) + wavefnc cutoff= 21.000 fft= 20x 28x 28( 3360 waves 3360 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.64995086 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2066114179E+03 -0.23773E-09 0.11028E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:54:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2066114179E+03 ( -0.98386E+01/ion) + total orbital energy: -0.1356525045E+02 ( -0.28261E+00/electron) + hartree energy : 0.1126037442E+03 ( 0.23459E+01/electron) + exc-corr energy : -0.5186760220E+02 ( -0.10806E+01/electron) + ion-ion energy : -0.9568962577E+02 ( -0.45566E+01/ion) + + kinetic (planewave) : 0.1502424509E+03 ( 0.31301E+01/electron) + V_local (planewave) : -0.3192824225E+03 ( -0.66517E+01/electron) + V_nl (planewave) : -0.2617962514E+01 ( -0.54541E-01/electron) + V_Coul (planewave) : 0.2252074884E+03 ( 0.46918E+01/electron) + V_xc. (planewave) : -0.6711480476E+02 ( -0.13982E+01/electron) + Virial Coefficient : -0.1090289065E+01 + + orbital energies: + 0.1962366E+00 ( 5.340eV) + 0.1866111E+00 ( 5.078eV) + 0.1710624E+00 ( 4.655eV) + 0.1665021E+00 ( 4.531eV) + 0.1608603E+00 ( 4.377eV) + 0.1465529E+00 ( 3.988eV) + 0.1411284E+00 ( 3.840eV) + 0.1311141E+00 ( 3.568eV) + 0.1230371E+00 ( 3.348eV) + 0.1203818E+00 ( 3.276eV) + 0.1169809E+00 ( 3.183eV) + 0.1000564E+00 ( 2.723eV) + 0.8003724E-01 ( 2.178eV) + 0.7509009E-01 ( 2.043eV) + 0.6010365E-01 ( 1.636eV) + 0.5216237E-01 ( 1.419eV) + 0.4328862E-01 ( 1.178eV) + 0.2734406E-01 ( 0.744eV) + 0.2549925E-01 ( 0.694eV) + 0.1063815E-01 ( 0.289eV) + -0.2197303E-02 ( -0.060eV) + -0.9141009E-02 ( -0.249eV) + -0.3436502E-01 ( -0.935eV) + -0.6278149E-01 ( -1.708eV) + -0.6756304E-01 ( -1.838eV) + -0.8206464E-01 ( -2.233eV) + -0.8266985E-01 ( -2.250eV) + -0.9569635E-01 ( -2.604eV) + -0.1105628E+00 ( -3.009eV) + -0.1154005E+00 ( -3.140eV) + -0.1364489E+00 ( -3.713eV) + -0.1470831E+00 ( -4.002eV) + -0.1522555E+00 ( -4.143eV) + -0.1661043E+00 ( -4.520eV) + -0.2185085E+00 ( -5.946eV) + -0.2281921E+00 ( -6.209eV) + -0.4838495E+00 ( -13.166eV) + -0.4926295E+00 ( -13.405eV) + -0.5159788E+00 ( -14.041eV) + -0.5246714E+00 ( -14.277eV) + -0.5470299E+00 ( -14.886eV) + -0.5544483E+00 ( -15.087eV) + -0.6344748E+00 ( -17.265eV) + -0.6378950E+00 ( -17.358eV) + -0.6524193E+00 ( -17.753eV) + -0.6569963E+00 ( -17.878eV) + -0.7517236E+00 ( -20.456eV) + -0.7541620E+00 ( -20.522eV) + + Total PSPW energy : -0.2066114179E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.03703 0.08790 -0.02027 ) + ( 0.11046 -0.25599 -0.07663 ) + ( -0.08590 -0.06926 -0.35126 ) + =================================================== + |S| = 0.47820E+00 + pressure = -.190E+00 au + = -.559E+02 Mbar + = -.559E+04 GPa + = -.552E+08 atm + + + dE/da = 0.01383 + dE/db = -0.25895 + dE/dc = -0.34756 + dE/dalpha = 1.03123 + dE/dbeta = 0.80027 + dE/dgamma = -0.96426 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.239447E+00 + main loop : 0.890946E+01 + epilogue : 0.516860E-01 + total : 0.920060E+01 + cputime/step: 0.222737E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.646272E-01 0.161568E-01 + dot products : 0.102868E+01 0.257170E+00 + geodesic : 0.875802E-01 0.218951E-01 + ffm_dgemm : 0.409670E-01 0.102417E-01 + fmf_dgemm : 0.789092E-01 0.197273E-01 + m_diagonalize : 0.234580E-02 0.586450E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.235701E-01 0.589252E-02 + local pseudopotentials : 0.772595E-02 0.193149E-02 + non-local pseudopotentials : 0.144717E+01 0.361792E+00 + hartree potentials : 0.790834E-03 0.197709E-03 + ion-ion interaction : 0.124689E+01 0.311723E+00 + structure factors : 0.605471E-01 0.151368E-01 + phase factors : 0.712872E-04 0.178218E-04 + masking and packing : 0.660794E-01 0.165198E-01 + queue fft : 0.369848E+00 0.924620E-01 + queue fft (serial) : 0.236906E+00 0.592266E-01 + queue fft (message passing): 0.111842E+00 0.279604E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:54:21 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 24 -206.61141787 -5.8D-01 0.35126 0.05636 0.05365 0.32476 2766.0 + + + Restricting large step in mode 1 eval= 5.6D-01 step= 5.9D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 6.0D-01 step= 4.8D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.46 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:54:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 20x 28x 28 --> 20x 28x 30 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998012162826 48.00000000000000 1.9878371738002443E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.377 -0.508 1.629 > + a2=< -0.300 13.010 0.200 > + a3=< -1.448 0.109 13.400 > + reciprocal: b1=< 0.736 0.016 0.079 > + b2=< 0.029 0.484 -0.001 > + b3=< -0.090 -0.009 0.459 > + lattice: a= 8.549 b= 13.015 c= 13.478 + alpha= 88.519 beta= 85.197 gamma= 94.535 + omega= 1489.0 + + density cutoff= 21.000 fft= 20x 28x 30( 3417 waves 3417 per task) + wavefnc cutoff= 21.000 fft= 20x 28x 30( 3417 waves 3417 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.64367243 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:54:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2067682961E+03 -0.51615E-04 0.57104E-02 + 20 -0.2067685367E+03 -0.15964E-04 0.47654E-04 + 30 -0.2067686098E+03 -0.24795E-05 0.26813E-04 + 40 -0.2067686192E+03 -0.37939E-06 0.18764E-05 + 50 -0.2067686209E+03 -0.68670E-07 0.31548E-06 + 60 -0.2067686212E+03 -0.12668E-07 0.55398E-07 + 70 -0.2067686213E+03 -0.21268E-08 0.45973E-08 + 80 -0.2067686213E+03 -0.98201E-09 0.49378E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:55:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2067686213E+03 ( -0.98461E+01/ion) + total orbital energy: -0.1401697429E+02 ( -0.29202E+00/electron) + hartree energy : 0.1129300573E+03 ( 0.23527E+01/electron) + exc-corr energy : -0.5170036816E+02 ( -0.10771E+01/electron) + ion-ion energy : -0.9501696454E+02 ( -0.45246E+01/ion) + + kinetic (planewave) : 0.1494217374E+03 ( 0.31130E+01/electron) + V_local (planewave) : -0.3198154703E+03 ( -0.66628E+01/electron) + V_nl (planewave) : -0.2587612951E+01 ( -0.53909E-01/electron) + V_Coul (planewave) : 0.2258601146E+03 ( 0.47054E+01/electron) + V_xc. (planewave) : -0.6689574301E+02 ( -0.13937E+01/electron) + Virial Coefficient : -0.1093808134E+01 + + orbital energies: + 0.1895911E+00 ( 5.159eV) + 0.1789308E+00 ( 4.869eV) + 0.1632955E+00 ( 4.444eV) + 0.1589275E+00 ( 4.325eV) + 0.1548311E+00 ( 4.213eV) + 0.1400662E+00 ( 3.811eV) + 0.1339651E+00 ( 3.645eV) + 0.1261341E+00 ( 3.432eV) + 0.1174859E+00 ( 3.197eV) + 0.1150644E+00 ( 3.131eV) + 0.1121084E+00 ( 3.051eV) + 0.9306432E-01 ( 2.532eV) + 0.7342739E-01 ( 1.998eV) + 0.7040030E-01 ( 1.916eV) + 0.5455429E-01 ( 1.485eV) + 0.4776748E-01 ( 1.300eV) + 0.3884359E-01 ( 1.057eV) + 0.2178969E-01 ( 0.593eV) + 0.1907127E-01 ( 0.519eV) + 0.6362061E-02 ( 0.173eV) + -0.7923187E-02 ( -0.216eV) + -0.1536804E-01 ( -0.418eV) + -0.3800367E-01 ( -1.034eV) + -0.6699957E-01 ( -1.823eV) + -0.6963472E-01 ( -1.895eV) + -0.8443537E-01 ( -2.298eV) + -0.8576208E-01 ( -2.334eV) + -0.9898747E-01 ( -2.694eV) + -0.1132869E+00 ( -3.083eV) + -0.1186501E+00 ( -3.229eV) + -0.1386850E+00 ( -3.774eV) + -0.1486511E+00 ( -4.045eV) + -0.1540304E+00 ( -4.191eV) + -0.1693013E+00 ( -4.607eV) + -0.2247272E+00 ( -6.115eV) + -0.2336987E+00 ( -6.359eV) + -0.4901105E+00 ( -13.337eV) + -0.4982249E+00 ( -13.557eV) + -0.5229945E+00 ( -14.232eV) + -0.5308625E+00 ( -14.446eV) + -0.5514465E+00 ( -15.006eV) + -0.5586000E+00 ( -15.200eV) + -0.6361610E+00 ( -17.311eV) + -0.6395358E+00 ( -17.403eV) + -0.6561967E+00 ( -17.856eV) + -0.6607073E+00 ( -17.979eV) + -0.7544605E+00 ( -20.530eV) + -0.7567225E+00 ( -20.592eV) + + Total PSPW energy : -0.2067686213E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.533402E+01 + main loop : 0.661569E+02 + epilogue : 0.569739E-01 + total : 0.715479E+02 + cputime/step: 0.373768E+00 ( 177 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.411878E+00 0.232700E-02 + dot products : 0.193091E+02 0.109091E+00 + geodesic : 0.121071E+02 0.684020E-01 + ffm_dgemm : 0.347077E+01 0.196089E-01 + fmf_dgemm : 0.865492E+01 0.488979E-01 + m_diagonalize : 0.918009E-01 0.518649E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111931E+01 0.632377E-02 + local pseudopotentials : 0.114012E-02 0.644134E-05 + non-local pseudopotentials : 0.216706E+02 0.122433E+00 + hartree potentials : 0.388286E-01 0.219371E-03 + ion-ion interaction : 0.238511E+01 0.134752E-01 + structure factors : 0.424705E+00 0.239946E-02 + phase factors : 0.841618E-04 0.475490E-06 + masking and packing : 0.180061E+01 0.101730E-01 + queue fft : 0.190610E+02 0.107689E+00 + queue fft (serial) : 0.108250E+02 0.611582E-01 + queue fft (message passing): 0.701382E+01 0.396261E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:55:33 2011 <<< + Line search: + step= 0.46 grad=-1.9D-01 hess=-3.1D-01 energy= -206.768621 mode=negative + new step= 0.93 predicted energy= -207.059257 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:55:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 20x 28x 30 --> 18x 28x 30 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.360 -0.516 1.660 > + a2=< -0.305 13.115 0.204 > + a3=< -1.447 0.113 13.566 > + reciprocal: b1=< 0.737 0.016 0.078 > + b2=< 0.030 0.480 -0.001 > + b3=< -0.091 -0.009 0.454 > + lattice: a= 8.539 b= 13.120 c= 13.644 + alpha= 88.500 beta= 84.892 gamma= 94.601 + omega= 1516.6 + + density cutoff= 21.000 fft= 18x 28x 30( 3494 waves 3494 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 30( 3494 waves 3494 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.63726982 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:55:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2069235226E+03 -0.57715E-04 0.55389E-02 + 20 -0.2069238041E+03 -0.19556E-04 0.55222E-04 + 30 -0.2069238937E+03 -0.28064E-05 0.31676E-04 + 40 -0.2069239047E+03 -0.50495E-06 0.22525E-05 + 50 -0.2069239071E+03 -0.10415E-06 0.44878E-06 + 60 -0.2069239077E+03 -0.30898E-07 0.81924E-07 + 70 -0.2069239078E+03 -0.10509E-07 0.13688E-07 + 80 -0.2069239079E+03 -0.41436E-08 0.75307E-08 + 90 -0.2069239079E+03 -0.11767E-08 0.29156E-08 + 100 -0.2069239079E+03 -0.91454E-09 0.57316E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2069239079E+03 ( -0.98535E+01/ion) + total orbital energy: -0.1445822550E+02 ( -0.30121E+00/electron) + hartree energy : 0.1132607653E+03 ( 0.23596E+01/electron) + exc-corr energy : -0.5152907085E+02 ( -0.10735E+01/electron) + ion-ion energy : -0.9434708556E+02 ( -0.44927E+01/ion) + + kinetic (planewave) : 0.1486688631E+03 ( 0.30973E+01/electron) + V_local (planewave) : -0.3203807865E+03 ( -0.66746E+01/electron) + V_nl (planewave) : -0.2596593397E+01 ( -0.54096E-01/electron) + V_Coul (planewave) : 0.2265215306E+03 ( 0.47192E+01/electron) + V_xc. (planewave) : -0.6667123928E+02 ( -0.13890E+01/electron) + Virial Coefficient : -0.1097251201E+01 + + orbital energies: + 0.1835156E+00 ( 4.994eV) + 0.1712807E+00 ( 4.661eV) + 0.1566891E+00 ( 4.264eV) + 0.1515756E+00 ( 4.125eV) + 0.1498595E+00 ( 4.078eV) + 0.1329215E+00 ( 3.617eV) + 0.1278178E+00 ( 3.478eV) + 0.1219884E+00 ( 3.319eV) + 0.1124487E+00 ( 3.060eV) + 0.1101184E+00 ( 2.996eV) + 0.1067009E+00 ( 2.904eV) + 0.8619778E-01 ( 2.346eV) + 0.6694336E-01 ( 1.822eV) + 0.6559851E-01 ( 1.785eV) + 0.4882932E-01 ( 1.329eV) + 0.4465991E-01 ( 1.215eV) + 0.3474653E-01 ( 0.946eV) + 0.1583192E-01 ( 0.431eV) + 0.1374547E-01 ( 0.374eV) + 0.1829843E-02 ( 0.050eV) + -0.1395887E-01 ( -0.380eV) + -0.2099083E-01 ( -0.571eV) + -0.4338640E-01 ( -1.181eV) + -0.7134901E-01 ( -1.942eV) + -0.7166202E-01 ( -1.950eV) + -0.8543327E-01 ( -2.325eV) + -0.8990721E-01 ( -2.447eV) + -0.1027236E+00 ( -2.795eV) + -0.1167688E+00 ( -3.177eV) + -0.1228550E+00 ( -3.343eV) + -0.1396152E+00 ( -3.799eV) + -0.1491590E+00 ( -4.059eV) + -0.1565089E+00 ( -4.259eV) + -0.1726490E+00 ( -4.698eV) + -0.2313227E+00 ( -6.295eV) + -0.2399370E+00 ( -6.529eV) + -0.4955423E+00 ( -13.484eV) + -0.5030188E+00 ( -13.688eV) + -0.5293353E+00 ( -14.404eV) + -0.5364540E+00 ( -14.598eV) + -0.5556064E+00 ( -15.119eV) + -0.5625307E+00 ( -15.307eV) + -0.6387057E+00 ( -17.380eV) + -0.6419810E+00 ( -17.469eV) + -0.6601281E+00 ( -17.963eV) + -0.6645090E+00 ( -18.082eV) + -0.7571350E+00 ( -20.603eV) + -0.7592381E+00 ( -20.660eV) + + Total PSPW energy : -0.2069239079E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.484303E+01 + main loop : 0.745516E+02 + epilogue : 0.505121E-01 + total : 0.794452E+02 + cputime/step: 0.341980E+00 ( 218 evalulations, 92 linesearches) + + +Time spent doing total step + FFTs : 0.478464E+00 0.219479E-02 + dot products : 0.213783E+02 0.980654E-01 + geodesic : 0.143935E+02 0.660254E-01 + ffm_dgemm : 0.368153E+01 0.168878E-01 + fmf_dgemm : 0.103463E+02 0.474602E-01 + m_diagonalize : 0.108126E+00 0.495990E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125101E+01 0.573856E-02 + local pseudopotentials : 0.111604E-02 0.511944E-05 + non-local pseudopotentials : 0.249144E+02 0.114286E+00 + hartree potentials : 0.430744E-01 0.197589E-03 + ion-ion interaction : 0.296913E+01 0.136199E-01 + structure factors : 0.511599E+00 0.234678E-02 + phase factors : 0.760555E-04 0.348879E-06 + masking and packing : 0.176971E+01 0.811792E-02 + queue fft : 0.204783E+02 0.939369E-01 + queue fft (serial) : 0.126172E+02 0.578773E-01 + queue fft (message passing): 0.673076E+01 0.308751E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:56:52 2011 <<< + + -------- + Step 25 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.47612898 6.49764296 4.45637741 + 2 Si 14.0000 5.13172947 6.21389459 10.97376114 + 3 Si 14.0000 1.37947149 10.86826267 4.52731761 + 4 Si 14.0000 5.22838695 1.84327489 10.90282094 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.47997425 10.78368520 14.56543955 + 7 Mg 12.0000 4.12788419 1.92785236 0.86469900 + 8 O 8.0000 1.23965214 10.85353726 2.09584612 + 9 O 8.0000 5.36820630 1.85800029 13.33429243 + 10 O 8.0000 5.46013338 8.40566597 2.82067187 + 11 O 8.0000 1.14772507 4.30587158 12.60946668 + 12 O 8.0000 1.33213917 6.48422642 2.02617680 + 13 O 8.0000 5.27571928 6.22731113 13.40396175 + 14 O 8.0000 -0.62063313 12.20887286 4.94453929 + 15 O 8.0000 7.22849158 0.50266469 10.48559926 + 16 O 8.0000 3.56526605 11.71721498 5.78919570 + 17 O 8.0000 3.04259239 0.99432258 9.64094285 + 18 O 8.0000 1.32211948 8.69961571 5.26616011 + 19 O 8.0000 5.28573896 4.01192184 10.16397844 + 20 H 1.0000 5.51278079 8.42550984 4.08391175 + 21 H 1.0000 1.09507766 4.28602772 11.34622680 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.360 -0.516 1.660 > + a2=< -0.305 13.115 0.204 > + a3=< -1.447 0.113 13.566 > + a= 8.539 b= 13.120 c= 13.644 + alpha= 88.500 beta= 84.892 gamma= 94.601 + omega= 1516.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.737 0.016 0.078 > + b2=< 0.030 0.480 -0.001 > + b3=< -0.091 -0.009 0.454 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:56:52 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.360 -0.516 1.660 > + a2=< -0.305 13.115 0.204 > + a3=< -1.447 0.113 13.566 > + reciprocal: b1=< 0.737 0.016 0.078 > + b2=< 0.030 0.480 -0.001 > + b3=< -0.091 -0.009 0.454 > + lattice: a= 8.539 b= 13.120 c= 13.644 + alpha= 88.500 beta= 84.892 gamma= 94.601 + omega= 1516.6 + + density cutoff= 21.000 fft= 18x 28x 30( 3494 waves 3494 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 30( 3494 waves 3494 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.63726982 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:56:53 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2069239079E+03 -0.41992E-09 0.21668E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:56:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2069239079E+03 ( -0.98535E+01/ion) + total orbital energy: -0.1445822496E+02 ( -0.30121E+00/electron) + hartree energy : 0.1132607659E+03 ( 0.23596E+01/electron) + exc-corr energy : -0.5152907094E+02 ( -0.10735E+01/electron) + ion-ion energy : -0.9434708556E+02 ( -0.44927E+01/ion) + + kinetic (planewave) : 0.1486688637E+03 ( 0.30973E+01/electron) + V_local (planewave) : -0.3203807876E+03 ( -0.66746E+01/electron) + V_nl (planewave) : -0.2596593408E+01 ( -0.54096E-01/electron) + V_Coul (planewave) : 0.2265215318E+03 ( 0.47192E+01/electron) + V_xc. (planewave) : -0.6667123941E+02 ( -0.13890E+01/electron) + Virial Coefficient : -0.1097251197E+01 + + orbital energies: + 0.1835156E+00 ( 4.994eV) + 0.1712807E+00 ( 4.661eV) + 0.1566891E+00 ( 4.264eV) + 0.1515756E+00 ( 4.125eV) + 0.1498595E+00 ( 4.078eV) + 0.1329215E+00 ( 3.617eV) + 0.1278178E+00 ( 3.478eV) + 0.1219884E+00 ( 3.319eV) + 0.1124487E+00 ( 3.060eV) + 0.1101184E+00 ( 2.996eV) + 0.1067009E+00 ( 2.904eV) + 0.8619779E-01 ( 2.346eV) + 0.6694337E-01 ( 1.822eV) + 0.6559851E-01 ( 1.785eV) + 0.4882932E-01 ( 1.329eV) + 0.4465991E-01 ( 1.215eV) + 0.3474654E-01 ( 0.946eV) + 0.1583193E-01 ( 0.431eV) + 0.1374549E-01 ( 0.374eV) + 0.1829848E-02 ( 0.050eV) + -0.1395885E-01 ( -0.380eV) + -0.2099081E-01 ( -0.571eV) + -0.4338641E-01 ( -1.181eV) + -0.7134901E-01 ( -1.942eV) + -0.7166202E-01 ( -1.950eV) + -0.8543327E-01 ( -2.325eV) + -0.8990720E-01 ( -2.447eV) + -0.1027236E+00 ( -2.795eV) + -0.1167687E+00 ( -3.177eV) + -0.1228550E+00 ( -3.343eV) + -0.1396152E+00 ( -3.799eV) + -0.1491591E+00 ( -4.059eV) + -0.1565089E+00 ( -4.259eV) + -0.1726490E+00 ( -4.698eV) + -0.2313227E+00 ( -6.295eV) + -0.2399370E+00 ( -6.529eV) + -0.4955423E+00 ( -13.484eV) + -0.5030188E+00 ( -13.688eV) + -0.5293353E+00 ( -14.404eV) + -0.5364540E+00 ( -14.598eV) + -0.5556064E+00 ( -15.119eV) + -0.5625307E+00 ( -15.307eV) + -0.6387057E+00 ( -17.380eV) + -0.6419810E+00 ( -17.469eV) + -0.6601281E+00 ( -17.963eV) + -0.6645090E+00 ( -18.082eV) + -0.7571350E+00 ( -20.603eV) + -0.7592381E+00 ( -20.660eV) + + Total PSPW energy : -0.2069239079E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.01123 0.07736 -0.01180 ) + ( 0.10015 -0.20368 -0.07471 ) + ( -0.06373 -0.06797 -0.26705 ) + =================================================== + |S| = 0.37861E+00 + pressure = -.153E+00 au + = -.451E+02 Mbar + = -.451E+04 GPa + = -.445E+08 atm + + + dE/da = -0.00745 + dE/db = -0.20646 + dE/dc = -0.26490 + dE/dalpha = 1.02459 + dE/dbeta = 0.56951 + dE/dgamma = -0.86084 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.235804E+00 + main loop : 0.888967E+01 + epilogue : 0.506780E-01 + total : 0.917615E+01 + cputime/step: 0.222242E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.606196E-01 0.151549E-01 + dot products : 0.111635E+01 0.279086E+00 + geodesic : 0.955110E-01 0.238777E-01 + ffm_dgemm : 0.430088E-01 0.107522E-01 + fmf_dgemm : 0.864556E-01 0.216139E-01 + m_diagonalize : 0.244999E-02 0.612497E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.229461E-01 0.573653E-02 + local pseudopotentials : 0.783181E-02 0.195795E-02 + non-local pseudopotentials : 0.157326E+01 0.393315E+00 + hartree potentials : 0.796080E-03 0.199020E-03 + ion-ion interaction : 0.124192E+01 0.310479E+00 + structure factors : 0.632038E-01 0.158010E-01 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.619521E-01 0.154880E-01 + queue fft : 0.354267E+00 0.885668E-01 + queue fft (serial) : 0.227528E+00 0.568820E-01 + queue fft (message passing): 0.107914E+00 0.269786E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:57:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 25 -206.92390793 -3.1D-01 0.26705 0.04462 0.04715 0.33282 2926.2 + + + Restricting large step in mode 1 eval= 3.8D-01 step= 7.5D-01 new= 3.0D-01 + Restricting large step in mode 2 eval= 5.0D-01 step= 3.7D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.51 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:57:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.354 -0.525 1.687 > + a2=< -0.310 13.279 0.208 > + a3=< -1.446 0.117 13.709 > + reciprocal: b1=< 0.737 0.016 0.078 > + b2=< 0.030 0.474 -0.001 > + b3=< -0.091 -0.009 0.449 > + lattice: a= 8.539 b= 13.284 c= 13.786 + alpha= 88.481 beta= 84.645 gamma= 94.658 + omega= 1550.8 + + density cutoff= 21.000 fft= 18x 28x 30( 3568 waves 3568 per task) + wavefnc cutoff= 21.000 fft= 18x 28x 30( 3568 waves 3568 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.63086570 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:57:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2071102602E+03 -0.50373E-04 0.70569E-02 + 20 -0.2071104688E+03 -0.12334E-04 0.29164E-04 + 30 -0.2071105301E+03 -0.22556E-05 0.19339E-04 + 40 -0.2071105388E+03 -0.35638E-06 0.17031E-05 + 50 -0.2071105404E+03 -0.62171E-07 0.26508E-06 + 60 -0.2071105407E+03 -0.17415E-07 0.55032E-07 + 70 -0.2071105408E+03 -0.55275E-08 0.14504E-07 + 80 -0.2071105408E+03 -0.18329E-08 0.37829E-08 + 90 -0.2071105408E+03 -0.94846E-09 0.57528E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:58:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2071105408E+03 ( -0.98624E+01/ion) + total orbital energy: -0.1498976870E+02 ( -0.31229E+00/electron) + hartree energy : 0.1136791508E+03 ( 0.23683E+01/electron) + exc-corr energy : -0.5136167832E+02 ( -0.10700E+01/electron) + ion-ion energy : -0.9353258652E+02 ( -0.44539E+01/ion) + + kinetic (planewave) : 0.1478887919E+03 ( 0.30810E+01/electron) + V_local (planewave) : -0.3211558692E+03 ( -0.66907E+01/electron) + V_nl (planewave) : -0.2628349446E+01 ( -0.54757E-01/electron) + V_Coul (planewave) : 0.2273583016E+03 ( 0.47366E+01/electron) + V_xc. (planewave) : -0.6645264355E+02 ( -0.13844E+01/electron) + Virial Coefficient : -0.1101358382E+01 + + orbital energies: + 0.1757017E+00 ( 4.781eV) + 0.1625233E+00 ( 4.423eV) + 0.1482961E+00 ( 4.035eV) + 0.1435821E+00 ( 3.907eV) + 0.1420641E+00 ( 3.866eV) + 0.1245231E+00 ( 3.388eV) + 0.1203672E+00 ( 3.275eV) + 0.1151457E+00 ( 3.133eV) + 0.1056986E+00 ( 2.876eV) + 0.1029288E+00 ( 2.801eV) + 0.9922368E-01 ( 2.700eV) + 0.7849581E-01 ( 2.136eV) + 0.5977825E-01 ( 1.627eV) + 0.5972001E-01 ( 1.625eV) + 0.4283724E-01 ( 1.166eV) + 0.3907182E-01 ( 1.063eV) + 0.2947658E-01 ( 0.802eV) + 0.8893855E-02 ( 0.242eV) + 0.8035255E-02 ( 0.219eV) + -0.5116399E-02 ( -0.139eV) + -0.2082650E-01 ( -0.567eV) + -0.2780774E-01 ( -0.757eV) + -0.4775996E-01 ( -1.300eV) + -0.7479056E-01 ( -2.035eV) + -0.7576118E-01 ( -2.062eV) + -0.8818262E-01 ( -2.400eV) + -0.9514249E-01 ( -2.589eV) + -0.1074085E+00 ( -2.923eV) + -0.1209535E+00 ( -3.291eV) + -0.1282904E+00 ( -3.491eV) + -0.1414026E+00 ( -3.848eV) + -0.1506931E+00 ( -4.101eV) + -0.1587704E+00 ( -4.320eV) + -0.1757133E+00 ( -4.781eV) + -0.2373478E+00 ( -6.459eV) + -0.2454174E+00 ( -6.678eV) + -0.5020056E+00 ( -13.660eV) + -0.5089459E+00 ( -13.849eV) + -0.5366028E+00 ( -14.602eV) + -0.5431617E+00 ( -14.780eV) + -0.5608983E+00 ( -15.263eV) + -0.5675644E+00 ( -15.444eV) + -0.6423236E+00 ( -17.479eV) + -0.6454890E+00 ( -17.565eV) + -0.6643843E+00 ( -18.079eV) + -0.6685304E+00 ( -18.192eV) + -0.7589991E+00 ( -20.654eV) + -0.7609575E+00 ( -20.707eV) + + Total PSPW energy : -0.2071105408E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.477268E+01 + main loop : 0.682587E+02 + epilogue : 0.508361E-01 + total : 0.730822E+02 + cputime/step: 0.341294E+00 ( 200 evalulations, 86 linesearches) + + +Time spent doing total step + FFTs : 0.439551E+00 0.219775E-02 + dot products : 0.202915E+02 0.101457E+00 + geodesic : 0.129612E+02 0.648058E-01 + ffm_dgemm : 0.349277E+01 0.174638E-01 + fmf_dgemm : 0.924994E+01 0.462497E-01 + m_diagonalize : 0.992403E-01 0.496202E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.114836E+01 0.574180E-02 + local pseudopotentials : 0.113392E-02 0.566959E-05 + non-local pseudopotentials : 0.230341E+02 0.115170E+00 + hartree potentials : 0.411139E-01 0.205569E-03 + ion-ion interaction : 0.267436E+01 0.133718E-01 + structure factors : 0.487789E+00 0.243894E-02 + phase factors : 0.681877E-04 0.340939E-06 + masking and packing : 0.162242E+01 0.811211E-02 + queue fft : 0.185533E+02 0.927664E-01 + queue fft (serial) : 0.115473E+02 0.577365E-01 + queue fft (message passing): 0.601025E+01 0.300513E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:58:15 2011 <<< + Line search: + step= 0.51 grad=-1.5D-01 hess=-4.2D-01 energy= -207.110541 mode=negative + new step= 1.03 predicted energy= -207.520174 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:58:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 18x 28x 30 --> 18x 30x 30 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.348 -0.533 1.714 > + a2=< -0.315 13.443 0.212 > + a3=< -1.445 0.122 13.852 > + reciprocal: b1=< 0.738 0.016 0.077 > + b2=< 0.030 0.468 -0.001 > + b3=< -0.092 -0.009 0.444 > + lattice: a= 8.539 b= 13.448 c= 13.928 + alpha= 88.463 beta= 84.400 gamma= 94.714 + omega= 1585.3 + + density cutoff= 21.000 fft= 18x 30x 30( 3639 waves 3639 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 30( 3639 waves 3639 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.62435466 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:58:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072783289E+03 -0.49673E-04 0.70057E-02 + 20 -0.2072785396E+03 -0.13521E-04 0.32780E-04 + 30 -0.2072786082E+03 -0.25226E-05 0.24404E-04 + 40 -0.2072786177E+03 -0.40222E-06 0.15347E-05 + 50 -0.2072786199E+03 -0.11941E-06 0.27346E-06 + 60 -0.2072786207E+03 -0.50412E-07 0.12591E-06 + 70 -0.2072786209E+03 -0.16357E-07 0.45843E-07 + 80 -0.2072786210E+03 -0.54991E-08 0.15663E-07 + 90 -0.2072786210E+03 -0.14957E-08 0.27138E-08 + 100 -0.2072786211E+03 -0.96784E-09 0.80048E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072786211E+03 ( -0.98704E+01/ion) + total orbital energy: -0.1548217920E+02 ( -0.32255E+00/electron) + hartree energy : 0.1141152448E+03 ( 0.23774E+01/electron) + exc-corr energy : -0.5120741580E+02 ( -0.10668E+01/electron) + ion-ion energy : -0.9272512342E+02 ( -0.44155E+01/ion) + + kinetic (planewave) : 0.1471503179E+03 ( 0.30656E+01/electron) + V_local (planewave) : -0.3219494659E+03 ( -0.67073E+01/electron) + V_nl (planewave) : -0.2662178545E+01 ( -0.55462E-01/electron) + V_Coul (planewave) : 0.2282304895E+03 ( 0.47548E+01/electron) + V_xc. (planewave) : -0.6625134212E+02 ( -0.13802E+01/electron) + Virial Coefficient : -0.1105213359E+01 + + orbital energies: + 0.1681592E+00 ( 4.576eV) + 0.1539509E+00 ( 4.189eV) + 0.1399965E+00 ( 3.810eV) + 0.1367950E+00 ( 3.722eV) + 0.1339366E+00 ( 3.645eV) + 0.1166814E+00 ( 3.175eV) + 0.1126818E+00 ( 3.066eV) + 0.1093250E+00 ( 2.975eV) + 0.9897690E-01 ( 2.693eV) + 0.9611584E-01 ( 2.615eV) + 0.9194695E-01 ( 2.502eV) + 0.7097249E-01 ( 1.931eV) + 0.5370477E-01 ( 1.461eV) + 0.5275880E-01 ( 1.436eV) + 0.3742879E-01 ( 1.018eV) + 0.3308707E-01 ( 0.900eV) + 0.2479849E-01 ( 0.675eV) + 0.2694581E-02 ( 0.073eV) + 0.1891120E-02 ( 0.051eV) + -0.1186788E-01 ( -0.323eV) + -0.2763127E-01 ( -0.752eV) + -0.3448167E-01 ( -0.938eV) + -0.5209044E-01 ( -1.417eV) + -0.7748652E-01 ( -2.109eV) + -0.8017680E-01 ( -2.182eV) + -0.9019577E-01 ( -2.454eV) + -0.9897209E-01 ( -2.693eV) + -0.1110636E+00 ( -3.022eV) + -0.1240903E+00 ( -3.377eV) + -0.1319578E+00 ( -3.591eV) + -0.1421693E+00 ( -3.869eV) + -0.1513822E+00 ( -4.119eV) + -0.1610834E+00 ( -4.383eV) + -0.1783246E+00 ( -4.852eV) + -0.2437596E+00 ( -6.633eV) + -0.2515452E+00 ( -6.845eV) + -0.5084179E+00 ( -13.835eV) + -0.5148360E+00 ( -14.010eV) + -0.5437313E+00 ( -14.796eV) + -0.5497572E+00 ( -14.960eV) + -0.5662973E+00 ( -15.410eV) + -0.5726191E+00 ( -15.582eV) + -0.6443894E+00 ( -17.535eV) + -0.6475398E+00 ( -17.621eV) + -0.6674418E+00 ( -18.162eV) + -0.6713910E+00 ( -18.270eV) + -0.7602380E+00 ( -20.687eV) + -0.7620546E+00 ( -20.737eV) + + Total PSPW energy : -0.2072786211E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.514743E+01 + main loop : 0.718230E+02 + epilogue : 0.547650E-01 + total : 0.770252E+02 + cputime/step: 0.337197E+00 ( 213 evalulations, 93 linesearches) + + +Time spent doing total step + FFTs : 0.436036E+00 0.204712E-02 + dot products : 0.199158E+02 0.935016E-01 + geodesic : 0.141513E+02 0.664379E-01 + ffm_dgemm : 0.342423E+01 0.160762E-01 + fmf_dgemm : 0.104058E+02 0.488536E-01 + m_diagonalize : 0.105759E+00 0.496521E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.130782E+01 0.613999E-02 + local pseudopotentials : 0.113988E-02 0.535155E-05 + non-local pseudopotentials : 0.244979E+02 0.115014E+00 + hartree potentials : 0.423460E-01 0.198808E-03 + ion-ion interaction : 0.296407E+01 0.139158E-01 + structure factors : 0.535966E+00 0.251627E-02 + phase factors : 0.691414E-04 0.324607E-06 + masking and packing : 0.162096E+01 0.761015E-02 + queue fft : 0.179832E+02 0.844284E-01 + queue fft (serial) : 0.108692E+02 0.510291E-01 + queue fft (message passing): 0.604741E+01 0.283916E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:32 2011 <<< + + -------- + Step 26 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.46854561 6.66088711 4.55652111 + 2 Si 14.0000 5.11867461 6.37048643 11.22041240 + 3 Si 14.0000 1.36853923 11.14081345 4.63018834 + 4 Si 14.0000 5.21868099 1.89056010 11.14674517 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.46695286 11.05727637 14.88425853 + 7 Mg 12.0000 4.12026735 1.97409718 0.89267497 + 8 O 8.0000 1.22906879 11.12488671 2.14667228 + 9 O 8.0000 5.35815143 1.90648684 13.63026122 + 10 O 8.0000 5.44529585 8.61380247 2.89526975 + 11 O 8.0000 1.14192437 4.41757107 12.88166375 + 12 O 8.0000 1.32490969 6.64630470 2.07429437 + 13 O 8.0000 5.26231053 6.38506884 13.70263913 + 14 O 8.0000 -0.62973492 12.51617743 5.05238998 + 15 O 8.0000 7.21695513 0.51519611 10.72454352 + 16 O 8.0000 3.55039369 12.01025857 5.92393164 + 17 O 8.0000 3.03682652 1.02111498 9.85300186 + 18 O 8.0000 1.31296049 8.91827715 5.38391946 + 19 O 8.0000 5.27425973 4.11309639 10.39301404 + 20 H 1.0000 5.49778147 8.63458615 4.18550936 + 21 H 1.0000 1.08943874 4.39678740 11.59142414 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.348 -0.533 1.714 > + a2=< -0.315 13.443 0.212 > + a3=< -1.445 0.122 13.852 > + a= 8.539 b= 13.448 c= 13.928 + alpha= 88.463 beta= 84.400 gamma= 94.714 + omega= 1585.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.738 0.016 0.077 > + b2=< 0.030 0.468 -0.001 > + b3=< -0.092 -0.009 0.444 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:32 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.348 -0.533 1.714 > + a2=< -0.315 13.443 0.212 > + a3=< -1.445 0.122 13.852 > + reciprocal: b1=< 0.738 0.016 0.077 > + b2=< 0.030 0.468 -0.001 > + b3=< -0.092 -0.009 0.444 > + lattice: a= 8.539 b= 13.448 c= 13.928 + alpha= 88.463 beta= 84.400 gamma= 94.714 + omega= 1585.3 + + density cutoff= 21.000 fft= 18x 30x 30( 3639 waves 3639 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 30( 3639 waves 3639 per task) + ewald summation: cut radius= 2.72 and 8 + madelung= 1.62435466 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2072786211E+03 -0.47169E-09 0.20696E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 07:59:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2072786211E+03 ( -0.98704E+01/ion) + total orbital energy: -0.1548217784E+02 ( -0.32255E+00/electron) + hartree energy : 0.1141152462E+03 ( 0.23774E+01/electron) + exc-corr energy : -0.5120741597E+02 ( -0.10668E+01/electron) + ion-ion energy : -0.9272512342E+02 ( -0.44155E+01/ion) + + kinetic (planewave) : 0.1471503191E+03 ( 0.30656E+01/electron) + V_local (planewave) : -0.3219494681E+03 ( -0.67073E+01/electron) + V_nl (planewave) : -0.2662178779E+01 ( -0.55462E-01/electron) + V_Coul (planewave) : 0.2282304923E+03 ( 0.47548E+01/electron) + V_xc. (planewave) : -0.6625134235E+02 ( -0.13802E+01/electron) + Virial Coefficient : -0.1105213349E+01 + + orbital energies: + 0.1681592E+00 ( 4.576eV) + 0.1539509E+00 ( 4.189eV) + 0.1399965E+00 ( 3.810eV) + 0.1367950E+00 ( 3.722eV) + 0.1339366E+00 ( 3.645eV) + 0.1166814E+00 ( 3.175eV) + 0.1126818E+00 ( 3.066eV) + 0.1093251E+00 ( 2.975eV) + 0.9897692E-01 ( 2.693eV) + 0.9611586E-01 ( 2.615eV) + 0.9194698E-01 ( 2.502eV) + 0.7097251E-01 ( 1.931eV) + 0.5370478E-01 ( 1.461eV) + 0.5275881E-01 ( 1.436eV) + 0.3742880E-01 ( 1.018eV) + 0.3308709E-01 ( 0.900eV) + 0.2479851E-01 ( 0.675eV) + 0.2694603E-02 ( 0.073eV) + 0.1891119E-02 ( 0.051eV) + -0.1186788E-01 ( -0.323eV) + -0.2763124E-01 ( -0.752eV) + -0.3448164E-01 ( -0.938eV) + -0.5209044E-01 ( -1.417eV) + -0.7748651E-01 ( -2.109eV) + -0.8017679E-01 ( -2.182eV) + -0.9019576E-01 ( -2.454eV) + -0.9897207E-01 ( -2.693eV) + -0.1110636E+00 ( -3.022eV) + -0.1240903E+00 ( -3.377eV) + -0.1319578E+00 ( -3.591eV) + -0.1421693E+00 ( -3.869eV) + -0.1513822E+00 ( -4.119eV) + -0.1610834E+00 ( -4.383eV) + -0.1783246E+00 ( -4.852eV) + -0.2437596E+00 ( -6.633eV) + -0.2515452E+00 ( -6.845eV) + -0.5084179E+00 ( -13.835eV) + -0.5148360E+00 ( -14.010eV) + -0.5437313E+00 ( -14.796eV) + -0.5497571E+00 ( -14.960eV) + -0.5662972E+00 ( -15.410eV) + -0.5726190E+00 ( -15.582eV) + -0.6443894E+00 ( -17.535eV) + -0.6475398E+00 ( -17.621eV) + -0.6674418E+00 ( -18.162eV) + -0.6713910E+00 ( -18.270eV) + -0.7602380E+00 ( -20.687eV) + -0.7620546E+00 ( -20.737eV) + + Total PSPW energy : -0.2072786211E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.05204 0.06807 -0.01022 ) + ( 0.08927 -0.11198 -0.07307 ) + ( -0.04091 -0.06552 -0.19577 ) + =================================================== + |S| = 0.27855E+00 + pressure = -.852E-01 au + = -.251E+02 Mbar + = -.251E+04 GPa + = -.247E+08 atm + + + dE/da = 0.03709 + dE/db = -0.11457 + dE/dc = -0.19428 + dE/dalpha = 1.02275 + dE/dbeta = 0.44757 + dE/dgamma = -0.79036 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.238255E+00 + main loop : 0.935639E+01 + epilogue : 0.538909E-01 + total : 0.964853E+01 + cputime/step: 0.233910E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.583086E-01 0.145772E-01 + dot products : 0.116142E+01 0.290356E+00 + geodesic : 0.999010E-01 0.249752E-01 + ffm_dgemm : 0.452700E-01 0.113175E-01 + fmf_dgemm : 0.904608E-01 0.226152E-01 + m_diagonalize : 0.240493E-02 0.601232E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.245519E-01 0.613797E-02 + local pseudopotentials : 0.863123E-02 0.215781E-02 + non-local pseudopotentials : 0.165808E+01 0.414521E+00 + hartree potentials : 0.852108E-03 0.213027E-03 + ion-ion interaction : 0.123983E+01 0.309958E+00 + structure factors : 0.667827E-01 0.166957E-01 + phase factors : 0.689030E-04 0.172257E-04 + masking and packing : 0.644310E-01 0.161077E-01 + queue fft : 0.336231E+00 0.840579E-01 + queue fft (serial) : 0.204145E+00 0.510364E-01 + queue fft (message passing): 0.112348E+00 0.280870E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 07:59:41 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 26 -207.27862105 -3.5D-01 0.19577 0.03283 0.05173 0.32800 3086.0 + + + Restricting large step in mode 1 eval= 3.5D-01 step= 6.1D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.69 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 07:59:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.312 -0.543 1.737 > + a2=< -0.321 13.609 0.217 > + a3=< -1.445 0.127 14.026 > + reciprocal: b1=< 0.741 0.016 0.076 > + b2=< 0.030 0.462 -0.001 > + b3=< -0.092 -0.009 0.439 > + lattice: a= 8.509 b= 13.615 c= 14.101 + alpha= 88.437 beta= 84.120 gamma= 94.798 + omega= 1618.1 + + density cutoff= 21.000 fft= 18x 30x 30( 3715 waves 3715 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 30( 3715 waves 3715 per task) + ewald summation: cut radius= 2.71 and 8 + madelung= 1.61473258 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 07:59:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2074305181E+03 -0.84985E-04 0.79469E-02 + 20 -0.2074309871E+03 -0.31078E-04 0.13419E-03 + 30 -0.2074311246E+03 -0.46336E-05 0.55359E-04 + 40 -0.2074311432E+03 -0.82311E-06 0.37898E-05 + 50 -0.2074311472E+03 -0.19133E-06 0.54434E-06 + 60 -0.2074311482E+03 -0.47431E-07 0.83231E-07 + 70 -0.2074311484E+03 -0.13546E-07 0.27077E-07 + 80 -0.2074311485E+03 -0.41570E-08 0.11641E-07 + 90 -0.2074311485E+03 -0.14983E-08 0.32007E-08 + 100 -0.2074311485E+03 -0.89349E-09 0.17701E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:01:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2074311485E+03 ( -0.98777E+01/ion) + total orbital energy: -0.1593101756E+02 ( -0.33190E+00/electron) + hartree energy : 0.1145968398E+03 ( 0.23874E+01/electron) + exc-corr energy : -0.5104782115E+02 ( -0.10635E+01/electron) + ion-ion energy : -0.9189767017E+02 ( -0.43761E+01/ion) + + kinetic (planewave) : 0.1464032502E+03 ( 0.30501E+01/electron) + V_local (planewave) : -0.3228102900E+03 ( -0.67252E+01/electron) + V_nl (planewave) : -0.2675457338E+01 ( -0.55739E-01/electron) + V_Coul (planewave) : 0.2291936797E+03 ( 0.47749E+01/electron) + V_xc. (planewave) : -0.6604220017E+02 ( -0.13759E+01/electron) + Virial Coefficient : -0.1108816010E+01 + + orbital energies: + 0.1611596E+00 ( 4.385eV) + 0.1451728E+00 ( 3.950eV) + 0.1313743E+00 ( 3.575eV) + 0.1306662E+00 ( 3.556eV) + 0.1255056E+00 ( 3.415eV) + 0.1092658E+00 ( 2.973eV) + 0.1062719E+00 ( 2.892eV) + 0.1043091E+00 ( 2.838eV) + 0.9252655E-01 ( 2.518eV) + 0.8990404E-01 ( 2.446eV) + 0.8438971E-01 ( 2.296eV) + 0.6407043E-01 ( 1.743eV) + 0.4827541E-01 ( 1.314eV) + 0.4631750E-01 ( 1.260eV) + 0.3312719E-01 ( 0.901eV) + 0.2778353E-01 ( 0.756eV) + 0.1986485E-01 ( 0.541eV) + -0.1693407E-02 ( -0.046eV) + -0.4372755E-02 ( -0.119eV) + -0.1865050E-01 ( -0.508eV) + -0.3533574E-01 ( -0.962eV) + -0.4164080E-01 ( -1.133eV) + -0.5537199E-01 ( -1.507eV) + -0.7999030E-01 ( -2.177eV) + -0.8343999E-01 ( -2.271eV) + -0.9182170E-01 ( -2.499eV) + -0.1024132E+00 ( -2.787eV) + -0.1141062E+00 ( -3.105eV) + -0.1266454E+00 ( -3.446eV) + -0.1350242E+00 ( -3.674eV) + -0.1429683E+00 ( -3.890eV) + -0.1516807E+00 ( -4.127eV) + -0.1629444E+00 ( -4.434eV) + -0.1805725E+00 ( -4.914eV) + -0.2478973E+00 ( -6.746eV) + -0.2551730E+00 ( -6.944eV) + -0.5148526E+00 ( -14.010eV) + -0.5206840E+00 ( -14.169eV) + -0.5504285E+00 ( -14.978eV) + -0.5557773E+00 ( -15.124eV) + -0.5715332E+00 ( -15.552eV) + -0.5776722E+00 ( -15.719eV) + -0.6462284E+00 ( -17.585eV) + -0.6493859E+00 ( -17.671eV) + -0.6699556E+00 ( -18.231eV) + -0.6737203E+00 ( -18.333eV) + -0.7609049E+00 ( -20.705eV) + -0.7626082E+00 ( -20.752eV) + + Total PSPW energy : -0.2074311485E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.510560E+01 + main loop : 0.851644E+02 + epilogue : 0.536430E-01 + total : 0.903237E+02 + cputime/step: 0.392463E+00 ( 217 evalulations, 94 linesearches) + + +Time spent doing total step + FFTs : 0.456899E+00 0.210553E-02 + dot products : 0.267034E+02 0.123057E+00 + geodesic : 0.171531E+02 0.790464E-01 + ffm_dgemm : 0.477630E+01 0.220106E-01 + fmf_dgemm : 0.116155E+02 0.535278E-01 + m_diagonalize : 0.110919E+00 0.511145E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.133535E+01 0.615367E-02 + local pseudopotentials : 0.119996E-02 0.552977E-05 + non-local pseudopotentials : 0.292320E+02 0.134710E+00 + hartree potentials : 0.484633E-01 0.223333E-03 + ion-ion interaction : 0.296162E+01 0.136480E-01 + structure factors : 0.573497E+00 0.264284E-02 + phase factors : 0.741482E-04 0.341697E-06 + masking and packing : 0.225562E+01 0.103946E-01 + queue fft : 0.219017E+02 0.100930E+00 + queue fft (serial) : 0.116621E+02 0.537426E-01 + queue fft (message passing): 0.895952E+01 0.412881E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:01:12 2011 <<< + Line search: + step= 0.69 grad=-8.4D-02 hess=-2.0D-01 energy= -207.431149 mode=negative + new step= 1.37 predicted energy= -207.773487 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:01:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997507767351 48.00000000000000 2.4922326488763247E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.275 -0.554 1.761 > + a2=< -0.327 13.775 0.222 > + a3=< -1.444 0.133 14.200 > + reciprocal: b1=< 0.744 0.016 0.076 > + b2=< 0.031 0.457 -0.001 > + b3=< -0.093 -0.009 0.433 > + lattice: a= 8.479 b= 13.781 c= 14.274 + alpha= 88.411 beta= 83.840 gamma= 94.881 + omega= 1651.0 + + density cutoff= 21.000 fft= 18x 30x 30( 3800 waves 3800 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 30( 3800 waves 3800 per task) + ewald summation: cut radius= 2.70 and 8 + madelung= 1.60483935 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:01:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2075930142E+03 -0.77642E-04 0.79818E-02 + 20 -0.2075934048E+03 -0.26106E-04 0.86684E-04 + 30 -0.2075935224E+03 -0.34995E-05 0.39241E-04 + 40 -0.2075935355E+03 -0.63353E-06 0.19790E-05 + 50 -0.2075935390E+03 -0.17554E-06 0.46111E-06 + 60 -0.2075935400E+03 -0.69898E-07 0.12534E-06 + 70 -0.2075935405E+03 -0.36131E-07 0.98908E-07 + 80 -0.2075935407E+03 -0.13902E-07 0.38498E-07 + 90 -0.2075935408E+03 -0.37192E-08 0.53312E-08 + 100 -0.2075935408E+03 -0.98986E-09 0.57401E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2075935408E+03 ( -0.98854E+01/ion) + total orbital energy: -0.1634569483E+02 ( -0.34054E+00/electron) + hartree energy : 0.1151266118E+03 ( 0.23985E+01/electron) + exc-corr energy : -0.5089971843E+02 ( -0.10604E+01/electron) + ion-ion energy : -0.9106969701E+02 ( -0.43367E+01/ion) + + kinetic (planewave) : 0.1457481666E+03 ( 0.30364E+01/electron) + V_local (planewave) : -0.3237837098E+03 ( -0.67455E+01/electron) + V_nl (planewave) : -0.2715193943E+01 ( -0.56567E-01/electron) + V_Coul (planewave) : 0.2302532235E+03 ( 0.47969E+01/electron) + V_xc. (planewave) : -0.6584818122E+02 ( -0.13718E+01/electron) + Virial Coefficient : -0.1112150260E+01 + + orbital energies: + 0.1549051E+00 ( 4.215eV) + 0.1374541E+00 ( 3.740eV) + 0.1256297E+00 ( 3.419eV) + 0.1242107E+00 ( 3.380eV) + 0.1182923E+00 ( 3.219eV) + 0.1017164E+00 ( 2.768eV) + 0.1012716E+00 ( 2.756eV) + 0.9847291E-01 ( 2.680eV) + 0.8656025E-01 ( 2.355eV) + 0.8343090E-01 ( 2.270eV) + 0.7762247E-01 ( 2.112eV) + 0.5669816E-01 ( 1.543eV) + 0.4294497E-01 ( 1.169eV) + 0.3935684E-01 ( 1.071eV) + 0.2907334E-01 ( 0.791eV) + 0.2231072E-01 ( 0.607eV) + 0.1489564E-01 ( 0.405eV) + -0.5694387E-02 ( -0.155eV) + -0.1036072E-01 ( -0.282eV) + -0.2467590E-01 ( -0.671eV) + -0.4295741E-01 ( -1.169eV) + -0.4836816E-01 ( -1.316eV) + -0.5881145E-01 ( -1.600eV) + -0.8215709E-01 ( -2.236eV) + -0.8665932E-01 ( -2.358eV) + -0.9340986E-01 ( -2.542eV) + -0.1056222E+00 ( -2.874eV) + -0.1170561E+00 ( -3.185eV) + -0.1286482E+00 ( -3.501eV) + -0.1380915E+00 ( -3.758eV) + -0.1431399E+00 ( -3.895eV) + -0.1514928E+00 ( -4.122eV) + -0.1641649E+00 ( -4.467eV) + -0.1823228E+00 ( -4.961eV) + -0.2534082E+00 ( -6.896eV) + -0.2600264E+00 ( -7.076eV) + -0.5207888E+00 ( -14.171eV) + -0.5260594E+00 ( -14.315eV) + -0.5558455E+00 ( -15.125eV) + -0.5606046E+00 ( -15.255eV) + -0.5765697E+00 ( -15.689eV) + -0.5825115E+00 ( -15.851eV) + -0.6473135E+00 ( -17.614eV) + -0.6504261E+00 ( -17.699eV) + -0.6719983E+00 ( -18.286eV) + -0.6755684E+00 ( -18.383eV) + -0.7606568E+00 ( -20.699eV) + -0.7622836E+00 ( -20.743eV) + + Total PSPW energy : -0.2075935408E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.516939E+01 + main loop : 0.814691E+02 + epilogue : 0.525980E-01 + total : 0.866911E+02 + cputime/step: 0.365332E+00 ( 223 evalulations, 98 linesearches) + + +Time spent doing total step + FFTs : 0.466651E+00 0.209261E-02 + dot products : 0.244812E+02 0.109781E+00 + geodesic : 0.162645E+02 0.729352E-01 + ffm_dgemm : 0.428918E+01 0.192340E-01 + fmf_dgemm : 0.116835E+02 0.523924E-01 + m_diagonalize : 0.112594E+00 0.504904E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.137016E+01 0.614422E-02 + local pseudopotentials : 0.121784E-02 0.546118E-05 + non-local pseudopotentials : 0.289974E+02 0.130033E+00 + hartree potentials : 0.476282E-01 0.213579E-03 + ion-ion interaction : 0.295670E+01 0.132587E-01 + structure factors : 0.556189E+00 0.249412E-02 + phase factors : 0.832081E-04 0.373130E-06 + masking and packing : 0.192011E+01 0.861036E-02 + queue fft : 0.200842E+02 0.900638E-01 + queue fft (serial) : 0.115946E+02 0.519938E-01 + queue fft (message passing): 0.729635E+01 0.327191E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:38 2011 <<< + + -------- + Step 27 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.44523266 6.82623332 4.67463190 + 2 Si 14.0000 5.05908127 6.52849660 11.50827862 + 3 Si 14.0000 1.34123557 11.41690962 4.75179872 + 4 Si 14.0000 5.16307835 1.93782031 11.43111180 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.42228461 11.33541761 15.26474386 + 7 Mg 12.0000 4.08202932 2.01931231 0.91816666 + 8 O 8.0000 1.20492122 11.39947253 2.20563925 + 9 O 8.0000 5.29939270 1.95525739 13.97727127 + 10 O 8.0000 5.38699637 8.82269214 2.97445094 + 11 O 8.0000 1.11731756 4.53203778 13.20845958 + 12 O 8.0000 1.30478620 6.81017843 2.12979245 + 13 O 8.0000 5.19952773 6.54455149 14.05311807 + 14 O 8.0000 -0.64165740 12.82837567 5.18406308 + 15 O 8.0000 7.14597133 0.52635425 10.99884744 + 16 O 8.0000 3.50238833 12.30636808 6.07965651 + 17 O 8.0000 3.00192559 1.04836184 10.10325402 + 18 O 8.0000 1.28792392 9.13992904 5.52364356 + 19 O 8.0000 5.21639001 4.21480088 10.65926696 + 20 H 1.0000 5.43800069 8.84458863 4.29722895 + 21 H 1.0000 1.06631324 4.51014130 11.88568157 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.275 -0.554 1.761 > + a2=< -0.327 13.775 0.222 > + a3=< -1.444 0.133 14.200 > + a= 8.479 b= 13.781 c= 14.274 + alpha= 88.411 beta= 83.840 gamma= 94.881 + omega= 1651.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.744 0.016 0.076 > + b2=< 0.031 0.457 -0.001 > + b3=< -0.093 -0.009 0.433 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:38 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.275 -0.554 1.761 > + a2=< -0.327 13.775 0.222 > + a3=< -1.444 0.133 14.200 > + reciprocal: b1=< 0.744 0.016 0.076 > + b2=< 0.031 0.457 -0.001 > + b3=< -0.093 -0.009 0.433 > + lattice: a= 8.479 b= 13.781 c= 14.274 + alpha= 88.411 beta= 83.840 gamma= 94.881 + omega= 1651.0 + + density cutoff= 21.000 fft= 18x 30x 30( 3800 waves 3800 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 30( 3800 waves 3800 per task) + ewald summation: cut radius= 2.70 and 8 + madelung= 1.60483935 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2075935408E+03 -0.45870E-09 0.19801E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:02:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2075935408E+03 ( -0.98854E+01/ion) + total orbital energy: -0.1634569515E+02 ( -0.34054E+00/electron) + hartree energy : 0.1151266114E+03 ( 0.23985E+01/electron) + exc-corr energy : -0.5089971835E+02 ( -0.10604E+01/electron) + ion-ion energy : -0.9106969701E+02 ( -0.43367E+01/ion) + + kinetic (planewave) : 0.1457481670E+03 ( 0.30364E+01/electron) + V_local (planewave) : -0.3237837097E+03 ( -0.67455E+01/electron) + V_nl (planewave) : -0.2715194172E+01 ( -0.56567E-01/electron) + V_Coul (planewave) : 0.2302532228E+03 ( 0.47969E+01/electron) + V_xc. (planewave) : -0.6584818110E+02 ( -0.13718E+01/electron) + Virial Coefficient : -0.1112150262E+01 + + orbital energies: + 0.1549051E+00 ( 4.215eV) + 0.1374540E+00 ( 3.740eV) + 0.1256297E+00 ( 3.419eV) + 0.1242107E+00 ( 3.380eV) + 0.1182923E+00 ( 3.219eV) + 0.1017164E+00 ( 2.768eV) + 0.1012716E+00 ( 2.756eV) + 0.9847291E-01 ( 2.680eV) + 0.8656024E-01 ( 2.355eV) + 0.8343089E-01 ( 2.270eV) + 0.7762247E-01 ( 2.112eV) + 0.5669816E-01 ( 1.543eV) + 0.4294495E-01 ( 1.169eV) + 0.3935683E-01 ( 1.071eV) + 0.2907332E-01 ( 0.791eV) + 0.2231071E-01 ( 0.607eV) + 0.1489563E-01 ( 0.405eV) + -0.5694400E-02 ( -0.155eV) + -0.1036074E-01 ( -0.282eV) + -0.2467592E-01 ( -0.671eV) + -0.4295741E-01 ( -1.169eV) + -0.4836816E-01 ( -1.316eV) + -0.5881145E-01 ( -1.600eV) + -0.8215708E-01 ( -2.236eV) + -0.8665931E-01 ( -2.358eV) + -0.9340985E-01 ( -2.542eV) + -0.1056222E+00 ( -2.874eV) + -0.1170561E+00 ( -3.185eV) + -0.1286482E+00 ( -3.501eV) + -0.1380915E+00 ( -3.758eV) + -0.1431399E+00 ( -3.895eV) + -0.1514928E+00 ( -4.122eV) + -0.1641648E+00 ( -4.467eV) + -0.1823228E+00 ( -4.961eV) + -0.2534082E+00 ( -6.896eV) + -0.2600264E+00 ( -7.076eV) + -0.5207888E+00 ( -14.171eV) + -0.5260594E+00 ( -14.315eV) + -0.5558455E+00 ( -15.125eV) + -0.5606046E+00 ( -15.255eV) + -0.5765697E+00 ( -15.689eV) + -0.5825115E+00 ( -15.851eV) + -0.6473135E+00 ( -17.614eV) + -0.6504261E+00 ( -17.699eV) + -0.6719983E+00 ( -18.286eV) + -0.6755684E+00 ( -18.383eV) + -0.7606568E+00 ( -20.699eV) + -0.7622836E+00 ( -20.743eV) + + Total PSPW energy : -0.2075935408E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.07623 0.06448 -0.00463 ) + ( 0.08698 -0.04518 -0.07672 ) + ( -0.01552 -0.06805 -0.13085 ) + =================================================== + |S| = 0.21789E+00 + pressure = -.333E-01 au + = -.979E+01 Mbar + = -.979E+03 GPa + = -.966E+07 atm + + + dE/da = 0.06550 + dE/db = -0.04779 + dE/dc = -0.13042 + dE/dalpha = 1.09665 + dE/dbeta = 0.27946 + dE/dgamma = -0.78018 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.239838E+00 + main loop : 0.948194E+01 + epilogue : 0.531850E-01 + total : 0.977497E+01 + cputime/step: 0.237049E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.580852E-01 0.145213E-01 + dot products : 0.124872E+01 0.312179E+00 + geodesic : 0.103804E+00 0.259511E-01 + ffm_dgemm : 0.488467E-01 0.122117E-01 + fmf_dgemm : 0.930347E-01 0.232587E-01 + m_diagonalize : 0.243902E-02 0.609756E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.245543E-01 0.613856E-02 + local pseudopotentials : 0.896811E-02 0.224203E-02 + non-local pseudopotentials : 0.178747E+01 0.446866E+00 + hartree potentials : 0.877142E-03 0.219285E-03 + ion-ion interaction : 0.123467E+01 0.308667E+00 + structure factors : 0.691247E-01 0.172812E-01 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.651052E-01 0.162763E-01 + queue fft : 0.338236E+00 0.845589E-01 + queue fft (serial) : 0.204993E+00 0.512481E-01 + queue fft (message passing): 0.113533E+00 0.283833E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:02:48 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 27 -207.59354082 -3.1D-01 0.13085 0.02568 0.05773 0.34819 3272.8 + + + Restricting large step in mode 1 eval= 3.0D-01 step= 4.7D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.63 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:02:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad grid + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + Grid is being converted: + ------------------------ + + To turn off automatic grid conversion: + + set nwpw:psi_nogrid .false. + + old_filename: talc5.movecs + new_filename: talc5.movecs + converting : 18x 30x 30 --> 18x 30x 32 + converting .... psi: 1 spin: 1 + converting .... psi: 2 spin: 1 + converting .... psi: 3 spin: 1 + converting .... psi: 4 spin: 1 + converting .... psi: 5 spin: 1 + converting .... psi: 6 spin: 1 + converting .... psi: 7 spin: 1 + converting .... psi: 8 spin: 1 + converting .... psi: 9 spin: 1 + converting .... psi: 10 spin: 1 + converting .... psi: 11 spin: 1 + converting .... psi: 12 spin: 1 + converting .... psi: 13 spin: 1 + converting .... psi: 14 spin: 1 + converting .... psi: 15 spin: 1 + converting .... psi: 16 spin: 1 + converting .... psi: 17 spin: 1 + converting .... psi: 18 spin: 1 + converting .... psi: 19 spin: 1 + converting .... psi: 20 spin: 1 + converting .... psi: 21 spin: 1 + converting .... psi: 22 spin: 1 + converting .... psi: 23 spin: 1 + converting .... psi: 24 spin: 1 + converting .... psi: 25 spin: 1 + converting .... psi: 26 spin: 1 + converting .... psi: 27 spin: 1 + converting .... psi: 28 spin: 1 + converting .... psi: 29 spin: 1 + converting .... psi: 30 spin: 1 + converting .... psi: 31 spin: 1 + converting .... psi: 32 spin: 1 + converting .... psi: 33 spin: 1 + converting .... psi: 34 spin: 1 + converting .... psi: 35 spin: 1 + converting .... psi: 36 spin: 1 + converting .... psi: 37 spin: 1 + converting .... psi: 38 spin: 1 + converting .... psi: 39 spin: 1 + converting .... psi: 40 spin: 1 + converting .... psi: 41 spin: 1 + converting .... psi: 42 spin: 1 + converting .... psi: 43 spin: 1 + converting .... psi: 44 spin: 1 + converting .... psi: 45 spin: 1 + converting .... psi: 46 spin: 1 + converting .... psi: 47 spin: 1 + converting .... psi: 48 spin: 1 + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991274708967 47.99999999999999 8.7252910333290856E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.224 -0.563 1.770 > + a2=< -0.332 13.853 0.227 > + a3=< -1.444 0.139 14.378 > + reciprocal: b1=< 0.749 0.017 0.075 > + b2=< 0.031 0.454 -0.001 > + b3=< -0.093 -0.009 0.428 > + lattice: a= 8.431 b= 13.859 c= 14.451 + alpha= 88.380 beta= 83.640 gamma= 94.974 + omega= 1670.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3845 waves 3845 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3845 waves 3845 per task) + ewald summation: cut radius= 2.68 and 8 + madelung= 1.59499580 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:02:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077142085E+03 -0.84859E-04 0.51529E-02 + 20 -0.2077147938E+03 -0.40129E-04 0.24108E-03 + 30 -0.2077149540E+03 -0.47707E-05 0.58170E-04 + 40 -0.2077149757E+03 -0.12050E-05 0.32356E-05 + 50 -0.2077149833E+03 -0.51560E-06 0.86713E-06 + 60 -0.2077149866E+03 -0.20684E-06 0.52456E-06 + 70 -0.2077149881E+03 -0.10383E-06 0.26457E-06 + 80 -0.2077149886E+03 -0.30019E-07 0.79877E-07 + 90 -0.2077149888E+03 -0.58293E-08 0.70110E-08 + 100 -0.2077149888E+03 -0.17289E-08 0.28425E-08 + 110 -0.2077149888E+03 -0.95504E-09 0.29173E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:04:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077149888E+03 ( -0.98912E+01/ion) + total orbital energy: -0.1657941091E+02 ( -0.34540E+00/electron) + hartree energy : 0.1155661255E+03 ( 0.24076E+01/electron) + exc-corr energy : -0.5083396608E+02 ( -0.10590E+01/electron) + ion-ion energy : -0.9049717495E+02 ( -0.43094E+01/ion) + + kinetic (planewave) : 0.1453691118E+03 ( 0.30285E+01/electron) + V_local (planewave) : -0.3245817627E+03 ( -0.67621E+01/electron) + V_nl (planewave) : -0.2737322372E+01 ( -0.57028E-01/electron) + V_Coul (planewave) : 0.2311322510E+03 ( 0.48153E+01/electron) + V_xc. (planewave) : -0.6576168863E+02 ( -0.13700E+01/electron) + Virial Coefficient : -0.1114050438E+01 + + orbital energies: + 0.1515384E+00 ( 4.124eV) + 0.1313585E+00 ( 3.574eV) + 0.1227857E+00 ( 3.341eV) + 0.1196373E+00 ( 3.256eV) + 0.1129638E+00 ( 3.074eV) + 0.9886080E-01 ( 2.690eV) + 0.9653800E-01 ( 2.627eV) + 0.9453808E-01 ( 2.573eV) + 0.8323151E-01 ( 2.265eV) + 0.7980967E-01 ( 2.172eV) + 0.7220422E-01 ( 1.965eV) + 0.5168584E-01 ( 1.406eV) + 0.3994999E-01 ( 1.087eV) + 0.3560587E-01 ( 0.969eV) + 0.2735554E-01 ( 0.744eV) + 0.1899486E-01 ( 0.517eV) + 0.1199244E-01 ( 0.326eV) + -0.7836955E-02 ( -0.213eV) + -0.1458568E-01 ( -0.397eV) + -0.2895396E-01 ( -0.788eV) + -0.4920440E-01 ( -1.339eV) + -0.5298264E-01 ( -1.442eV) + -0.6161090E-01 ( -1.677eV) + -0.8266084E-01 ( -2.249eV) + -0.8878668E-01 ( -2.416eV) + -0.9317998E-01 ( -2.536eV) + -0.1076413E+00 ( -2.929eV) + -0.1185168E+00 ( -3.225eV) + -0.1303496E+00 ( -3.547eV) + -0.1391828E+00 ( -3.787eV) + -0.1430583E+00 ( -3.893eV) + -0.1510188E+00 ( -4.109eV) + -0.1653182E+00 ( -4.499eV) + -0.1835513E+00 ( -4.995eV) + -0.2557522E+00 ( -6.959eV) + -0.2619911E+00 ( -7.129eV) + -0.5243947E+00 ( -14.270eV) + -0.5291964E+00 ( -14.400eV) + -0.5577727E+00 ( -15.178eV) + -0.5621033E+00 ( -15.296eV) + -0.5800425E+00 ( -15.784eV) + -0.5857340E+00 ( -15.939eV) + -0.6465768E+00 ( -17.594eV) + -0.6497746E+00 ( -17.681eV) + -0.6709573E+00 ( -18.258eV) + -0.6744877E+00 ( -18.354eV) + -0.7599987E+00 ( -20.681eV) + -0.7615348E+00 ( -20.723eV) + + Total PSPW energy : -0.2077149888E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553465E+01 + main loop : 0.898191E+02 + epilogue : 0.551169E-01 + total : 0.954088E+02 + cputime/step: 0.371153E+00 ( 242 evalulations, 105 linesearches) + + +Time spent doing total step + FFTs : 0.531328E+00 0.219557E-02 + dot products : 0.262404E+02 0.108431E+00 + geodesic : 0.179595E+02 0.742130E-01 + ffm_dgemm : 0.449565E+01 0.185771E-01 + fmf_dgemm : 0.123595E+02 0.510723E-01 + m_diagonalize : 0.121909E+00 0.503758E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.158557E+01 0.655193E-02 + local pseudopotentials : 0.120711E-02 0.498807E-05 + non-local pseudopotentials : 0.309749E+02 0.127995E+00 + hartree potentials : 0.498290E-01 0.205905E-03 + ion-ion interaction : 0.325094E+01 0.134337E-01 + structure factors : 0.645217E+00 0.266619E-02 + phase factors : 0.779629E-04 0.322161E-06 + masking and packing : 0.222064E+01 0.917618E-02 + queue fft : 0.228745E+02 0.945229E-01 + queue fft (serial) : 0.129259E+02 0.534129E-01 + queue fft (message passing): 0.862291E+01 0.356319E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:04:24 2011 <<< + Line search: + step= 0.63 grad=-5.2D-02 hess=-2.2D-01 energy= -207.714989 mode=negative + new step= 1.26 predicted energy= -208.013733 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:04:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986642777646 48.00000000000001 1.3357222353960196E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.173 -0.572 1.779 > + a2=< -0.337 13.931 0.232 > + a3=< -1.443 0.144 14.557 > + reciprocal: b1=< 0.754 0.017 0.075 > + b2=< 0.032 0.452 -0.001 > + b3=< -0.093 -0.009 0.423 > + lattice: a= 8.384 b= 13.937 c= 14.629 + alpha= 88.350 beta= 83.441 gamma= 95.067 + omega= 1690.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3888 waves 3888 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3888 waves 3888 per task) + ewald summation: cut radius= 2.67 and 8 + madelung= 1.58482463 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:04:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077987321E+03 -0.70535E-04 0.49231E-02 + 20 -0.2077991626E+03 -0.30599E-04 0.14840E-03 + 30 -0.2077992905E+03 -0.40132E-05 0.45610E-04 + 40 -0.2077993107E+03 -0.14099E-05 0.28321E-05 + 50 -0.2077993211E+03 -0.75466E-06 0.15202E-05 + 60 -0.2077993260E+03 -0.31470E-06 0.87840E-06 + 70 -0.2077993281E+03 -0.13695E-06 0.32854E-06 + 80 -0.2077993288E+03 -0.28948E-07 0.59419E-07 + 90 -0.2077993289E+03 -0.50297E-08 0.65137E-08 + 100 -0.2077993289E+03 -0.13169E-08 0.20475E-08 + 110 -0.2077993289E+03 -0.90037E-09 0.82803E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077993289E+03 ( -0.98952E+01/ion) + total orbital energy: -0.1681969505E+02 ( -0.35041E+00/electron) + hartree energy : 0.1159585689E+03 ( 0.24158E+01/electron) + exc-corr energy : -0.5073882355E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8991846130E+02 ( -0.42818E+01/ion) + + kinetic (planewave) : 0.1449146939E+03 ( 0.30191E+01/electron) + V_local (planewave) : -0.3252984977E+03 ( -0.67771E+01/electron) + V_nl (planewave) : -0.2716809136E+01 ( -0.56600E-01/electron) + V_Coul (planewave) : 0.2319171377E+03 ( 0.48316E+01/electron) + V_xc. (planewave) : -0.6563621982E+02 ( -0.13674E+01/electron) + Virial Coefficient : -0.1116066181E+01 + + orbital energies: + 0.1481759E+00 ( 4.032eV) + 0.1260505E+00 ( 3.430eV) + 0.1200863E+00 ( 3.268eV) + 0.1151763E+00 ( 3.134eV) + 0.1085762E+00 ( 2.955eV) + 0.9559837E-01 ( 2.601eV) + 0.9192122E-01 ( 2.501eV) + 0.9044408E-01 ( 2.461eV) + 0.7962711E-01 ( 2.167eV) + 0.7600501E-01 ( 2.068eV) + 0.6706077E-01 ( 1.825eV) + 0.4742731E-01 ( 1.291eV) + 0.3727549E-01 ( 1.014eV) + 0.3217705E-01 ( 0.876eV) + 0.2504201E-01 ( 0.681eV) + 0.1564765E-01 ( 0.426eV) + 0.8990554E-02 ( 0.245eV) + -0.1018781E-01 ( -0.277eV) + -0.1849443E-01 ( -0.503eV) + -0.3265518E-01 ( -0.889eV) + -0.5544432E-01 ( -1.509eV) + -0.5702243E-01 ( -1.552eV) + -0.6402353E-01 ( -1.742eV) + -0.8385705E-01 ( -2.282eV) + -0.9068151E-01 ( -2.468eV) + -0.9336846E-01 ( -2.541eV) + -0.1093769E+00 ( -2.976eV) + -0.1191209E+00 ( -3.241eV) + -0.1319583E+00 ( -3.591eV) + -0.1400222E+00 ( -3.810eV) + -0.1436922E+00 ( -3.910eV) + -0.1508867E+00 ( -4.106eV) + -0.1659250E+00 ( -4.515eV) + -0.1844097E+00 ( -5.018eV) + -0.2578398E+00 ( -7.016eV) + -0.2639839E+00 ( -7.183eV) + -0.5286259E+00 ( -14.385eV) + -0.5329936E+00 ( -14.504eV) + -0.5598813E+00 ( -15.235eV) + -0.5638778E+00 ( -15.344eV) + -0.5845639E+00 ( -15.907eV) + -0.5899217E+00 ( -16.053eV) + -0.6461964E+00 ( -17.584eV) + -0.6494539E+00 ( -17.673eV) + -0.6706608E+00 ( -18.250eV) + -0.6741428E+00 ( -18.345eV) + -0.7602082E+00 ( -20.686eV) + -0.7616527E+00 ( -20.726eV) + + Total PSPW energy : -0.2077993289E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546208E+01 + main loop : 0.846773E+02 + epilogue : 0.558050E-01 + total : 0.901951E+02 + cputime/step: 0.360329E+00 ( 235 evalulations, 103 linesearches) + + +Time spent doing total step + FFTs : 0.516962E+00 0.219984E-02 + dot products : 0.242143E+02 0.103040E+00 + geodesic : 0.163465E+02 0.695595E-01 + ffm_dgemm : 0.413787E+01 0.176079E-01 + fmf_dgemm : 0.115937E+02 0.493349E-01 + m_diagonalize : 0.118775E+00 0.505425E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.153764E+01 0.654315E-02 + local pseudopotentials : 0.121117E-02 0.515390E-05 + non-local pseudopotentials : 0.293766E+02 0.125007E+00 + hartree potentials : 0.468702E-01 0.199448E-03 + ion-ion interaction : 0.324621E+01 0.138137E-01 + structure factors : 0.643604E+00 0.273874E-02 + phase factors : 0.782013E-04 0.332771E-06 + masking and packing : 0.200098E+01 0.851479E-02 + queue fft : 0.213217E+02 0.907307E-01 + queue fft (serial) : 0.124413E+02 0.529416E-01 + queue fft (message passing): 0.767526E+01 0.326607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:05:54 2011 <<< + + -------- + Step 28 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.41517812 6.90315832 4.78768575 + 2 Si 14.0000 4.97743439 6.59972328 11.77935977 + 3 Si 14.0000 1.30763756 11.54573633 4.86821137 + 4 Si 14.0000 5.08497495 1.95714527 11.69883414 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.36325761 11.46696667 15.63850958 + 7 Mg 12.0000 4.02935490 2.03591494 0.92853593 + 8 O 8.0000 1.17599759 11.52701819 2.25931724 + 9 O 8.0000 5.21661492 1.97586342 14.30772827 + 10 O 8.0000 5.30908043 8.91484709 3.03335983 + 11 O 8.0000 1.08353208 4.58803451 13.53368569 + 12 O 8.0000 1.27945320 6.88584530 2.18015778 + 13 O 8.0000 5.11315932 6.61703631 14.38688774 + 14 O 8.0000 -0.65316068 12.97652729 5.31780717 + 15 O 8.0000 7.04577319 0.52635431 11.24923834 + 16 O 8.0000 3.44009456 12.44239356 6.22239617 + 17 O 8.0000 2.95251795 1.06048804 10.34464935 + 18 O 8.0000 1.25640048 9.24359755 5.65881786 + 19 O 8.0000 5.13621204 4.25928406 10.90822765 + 20 H 1.0000 5.35788349 8.93758575 4.38879541 + 21 H 1.0000 1.03472902 4.56529586 12.17825011 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.173 -0.572 1.779 > + a2=< -0.337 13.931 0.232 > + a3=< -1.443 0.144 14.557 > + a= 8.384 b= 13.937 c= 14.629 + alpha= 88.350 beta= 83.441 gamma= 95.067 + omega= 1690.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.754 0.017 0.075 > + b2=< 0.032 0.452 -0.001 > + b3=< -0.093 -0.009 0.423 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:05:54 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.173 -0.572 1.779 > + a2=< -0.337 13.931 0.232 > + a3=< -1.443 0.144 14.557 > + reciprocal: b1=< 0.754 0.017 0.075 > + b2=< 0.032 0.452 -0.001 > + b3=< -0.093 -0.009 0.423 > + lattice: a= 8.384 b= 13.937 c= 14.629 + alpha= 88.350 beta= 83.441 gamma= 95.067 + omega= 1690.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3888 waves 3888 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3888 waves 3888 per task) + ewald summation: cut radius= 2.67 and 8 + madelung= 1.58482463 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:05:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077993289E+03 -0.42279E-09 0.20113E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:05:56 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077993289E+03 ( -0.98952E+01/ion) + total orbital energy: -0.1681969509E+02 ( -0.35041E+00/electron) + hartree energy : 0.1159585688E+03 ( 0.24158E+01/electron) + exc-corr energy : -0.5073882358E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8991846130E+02 ( -0.42818E+01/ion) + + kinetic (planewave) : 0.1449146938E+03 ( 0.30191E+01/electron) + V_local (planewave) : -0.3252984976E+03 ( -0.67771E+01/electron) + V_nl (planewave) : -0.2716809073E+01 ( -0.56600E-01/electron) + V_Coul (planewave) : 0.2319171377E+03 ( 0.48316E+01/electron) + V_xc. (planewave) : -0.6563621985E+02 ( -0.13674E+01/electron) + Virial Coefficient : -0.1116066181E+01 + + orbital energies: + 0.1481759E+00 ( 4.032eV) + 0.1260505E+00 ( 3.430eV) + 0.1200863E+00 ( 3.268eV) + 0.1151763E+00 ( 3.134eV) + 0.1085762E+00 ( 2.955eV) + 0.9559836E-01 ( 2.601eV) + 0.9192122E-01 ( 2.501eV) + 0.9044409E-01 ( 2.461eV) + 0.7962712E-01 ( 2.167eV) + 0.7600501E-01 ( 2.068eV) + 0.6706078E-01 ( 1.825eV) + 0.4742731E-01 ( 1.291eV) + 0.3727548E-01 ( 1.014eV) + 0.3217705E-01 ( 0.876eV) + 0.2504201E-01 ( 0.681eV) + 0.1564764E-01 ( 0.426eV) + 0.8990553E-02 ( 0.245eV) + -0.1018782E-01 ( -0.277eV) + -0.1849444E-01 ( -0.503eV) + -0.3265519E-01 ( -0.889eV) + -0.5544432E-01 ( -1.509eV) + -0.5702242E-01 ( -1.552eV) + -0.6402353E-01 ( -1.742eV) + -0.8385705E-01 ( -2.282eV) + -0.9068150E-01 ( -2.468eV) + -0.9336847E-01 ( -2.541eV) + -0.1093769E+00 ( -2.976eV) + -0.1191209E+00 ( -3.241eV) + -0.1319583E+00 ( -3.591eV) + -0.1400222E+00 ( -3.810eV) + -0.1436922E+00 ( -3.910eV) + -0.1508867E+00 ( -4.106eV) + -0.1659250E+00 ( -4.515eV) + -0.1844097E+00 ( -5.018eV) + -0.2578398E+00 ( -7.016eV) + -0.2639838E+00 ( -7.183eV) + -0.5286259E+00 ( -14.385eV) + -0.5329936E+00 ( -14.504eV) + -0.5598813E+00 ( -15.235eV) + -0.5638778E+00 ( -15.344eV) + -0.5845639E+00 ( -15.907eV) + -0.5899217E+00 ( -16.053eV) + -0.6461964E+00 ( -17.584eV) + -0.6494539E+00 ( -17.673eV) + -0.6706608E+00 ( -18.250eV) + -0.6741428E+00 ( -18.345eV) + -0.7602082E+00 ( -20.686eV) + -0.7616527E+00 ( -20.726eV) + + Total PSPW energy : -0.2077993289E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10018 0.06062 -0.00956 ) + ( 0.08251 -0.01092 -0.07465 ) + ( -0.00235 -0.06740 -0.03434 ) + =================================================== + |S| = 0.17897E+00 + pressure = 0.183E-01 au + = 0.539E+01 Mbar + = 0.539E+03 GPa + = 0.532E+07 atm + + + dE/da = 0.09153 + dE/db = -0.01350 + dE/dc = -0.03396 + dE/dalpha = 1.10249 + dE/dbeta = 0.21401 + dE/dgamma = -0.74988 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.241426E+00 + main loop : 0.995569E+01 + epilogue : 0.553260E-01 + total : 0.102524E+02 + cputime/step: 0.248892E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.598147E-01 0.149537E-01 + dot products : 0.133525E+01 0.333811E+00 + geodesic : 0.101019E+00 0.252547E-01 + ffm_dgemm : 0.503659E-01 0.125915E-01 + fmf_dgemm : 0.899417E-01 0.224854E-01 + m_diagonalize : 0.242877E-02 0.607193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261819E-01 0.654548E-02 + local pseudopotentials : 0.917101E-02 0.229275E-02 + non-local pseudopotentials : 0.185966E+01 0.464914E+00 + hartree potentials : 0.837088E-03 0.209272E-03 + ion-ion interaction : 0.123159E+01 0.307897E+00 + structure factors : 0.712461E-01 0.178115E-01 + phase factors : 0.720024E-04 0.180006E-04 + masking and packing : 0.693216E-01 0.173304E-01 + queue fft : 0.363259E+00 0.908147E-01 + queue fft (serial) : 0.212561E+00 0.531402E-01 + queue fft (message passing): 0.130152E+00 0.325380E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:06:04 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 28 -207.79932894 -2.1D-01 0.10018 0.02109 0.04758 0.35685 3468.6 + + + Restricting overall step due to large component. alpha= 0.86 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:06:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99937710992054 48.00000000000000 6.2289007946247921E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.069 -0.585 1.780 > + a2=< -0.344 13.964 0.238 > + a3=< -1.442 0.152 14.644 > + reciprocal: b1=< 0.763 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.420 > + lattice: a= 8.283 b= 13.970 c= 14.716 + alpha= 88.298 beta= 83.241 gamma= 95.215 + omega= 1682.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3877 waves 3877 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3877 waves 3877 per task) + ewald summation: cut radius= 2.64 and 8 + madelung= 1.57324567 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:06:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077945877E+03 -0.83322E-04 0.39936E-02 + 20 -0.2077951929E+03 -0.37397E-04 0.27249E-03 + 30 -0.2077953257E+03 -0.41184E-05 0.34999E-04 + 40 -0.2077953530E+03 -0.21977E-05 0.46902E-05 + 50 -0.2077953677E+03 -0.10121E-05 0.21522E-05 + 60 -0.2077953746E+03 -0.47035E-06 0.12304E-05 + 70 -0.2077953776E+03 -0.17644E-06 0.40352E-06 + 80 -0.2077953785E+03 -0.47157E-07 0.77438E-07 + 90 -0.2077953787E+03 -0.10283E-07 0.17215E-07 + 100 -0.2077953788E+03 -0.36639E-08 0.57564E-08 + 110 -0.2077953788E+03 -0.11251E-08 0.23419E-08 + 120 -0.2077953788E+03 -0.99750E-09 0.14518E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:07:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077953788E+03 ( -0.98950E+01/ion) + total orbital energy: -0.1668988703E+02 ( -0.34771E+00/electron) + hartree energy : 0.1162073688E+03 ( 0.24210E+01/electron) + exc-corr energy : -0.5074426396E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8979485245E+02 ( -0.42759E+01/ion) + + kinetic (planewave) : 0.1449004129E+03 ( 0.30188E+01/electron) + V_local (planewave) : -0.3256745574E+03 ( -0.67849E+01/electron) + V_nl (planewave) : -0.2689486637E+01 ( -0.56031E-01/electron) + V_Coul (planewave) : 0.2324147377E+03 ( 0.48420E+01/electron) + V_xc. (planewave) : -0.6564099349E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115181777E+01 + + orbital energies: + 0.1511520E+00 ( 4.113eV) + 0.1272575E+00 ( 3.463eV) + 0.1234640E+00 ( 3.360eV) + 0.1163841E+00 ( 3.167eV) + 0.1089570E+00 ( 2.965eV) + 0.9791553E-01 ( 2.664eV) + 0.9237081E-01 ( 2.514eV) + 0.9103250E-01 ( 2.477eV) + 0.8081027E-01 ( 2.199eV) + 0.7710551E-01 ( 2.098eV) + 0.6603672E-01 ( 1.797eV) + 0.4645534E-01 ( 1.264eV) + 0.3895422E-01 ( 1.060eV) + 0.3334949E-01 ( 0.907eV) + 0.2592195E-01 ( 0.705eV) + 0.1603271E-01 ( 0.436eV) + 0.8901570E-02 ( 0.242eV) + -0.9160053E-02 ( -0.249eV) + -0.1694243E-01 ( -0.461eV) + -0.3116562E-01 ( -0.848eV) + -0.5705272E-01 ( -1.552eV) + -0.5905684E-01 ( -1.607eV) + -0.6245334E-01 ( -1.699eV) + -0.8279316E-01 ( -2.253eV) + -0.8880275E-01 ( -2.416eV) + -0.9107208E-01 ( -2.478eV) + -0.1081751E+00 ( -2.944eV) + -0.1168484E+00 ( -3.180eV) + -0.1302674E+00 ( -3.545eV) + -0.1378989E+00 ( -3.752eV) + -0.1412957E+00 ( -3.845eV) + -0.1476414E+00 ( -4.018eV) + -0.1629221E+00 ( -4.433eV) + -0.1820359E+00 ( -4.953eV) + -0.2552468E+00 ( -6.946eV) + -0.2614244E+00 ( -7.114eV) + -0.5297305E+00 ( -14.415eV) + -0.5338265E+00 ( -14.526eV) + -0.5572535E+00 ( -15.164eV) + -0.5612444E+00 ( -15.272eV) + -0.5869199E+00 ( -15.971eV) + -0.5920761E+00 ( -16.111eV) + -0.6433856E+00 ( -17.508eV) + -0.6468419E+00 ( -17.602eV) + -0.6669926E+00 ( -18.150eV) + -0.6704981E+00 ( -18.245eV) + -0.7572773E+00 ( -20.607eV) + -0.7587432E+00 ( -20.647eV) + + Total PSPW energy : -0.2077953788E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545716E+01 + main loop : 0.964185E+02 + epilogue : 0.557761E-01 + total : 0.101931E+03 + cputime/step: 0.372272E+00 ( 259 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.569263E+00 0.219793E-02 + dot products : 0.282704E+02 0.109152E+00 + geodesic : 0.190951E+02 0.737261E-01 + ffm_dgemm : 0.477943E+01 0.184534E-01 + fmf_dgemm : 0.131044E+02 0.505962E-01 + m_diagonalize : 0.129318E+00 0.499299E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169731E+01 0.655331E-02 + local pseudopotentials : 0.120091E-02 0.463674E-05 + non-local pseudopotentials : 0.336025E+02 0.129739E+00 + hartree potentials : 0.532584E-01 0.205631E-03 + ion-ion interaction : 0.353898E+01 0.136640E-01 + structure factors : 0.703882E+00 0.271769E-02 + phase factors : 0.689030E-04 0.266035E-06 + masking and packing : 0.233138E+01 0.900148E-02 + queue fft : 0.241891E+02 0.933943E-01 + queue fft (serial) : 0.137727E+02 0.531765E-01 + queue fft (message passing): 0.904546E+01 0.349245E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:07:46 2011 <<< + Line search: + step= 0.86 grad=-1.9D-02 hess= 2.7D-02 energy= -207.795379 mode=bracket + new step= 0.35 predicted energy= -207.802606 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:07:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99982659476636 48.00000000000001 1.7340523363884586E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.131 -0.577 1.779 > + a2=< -0.340 13.944 0.234 > + a3=< -1.443 0.147 14.592 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.422 > + lattice: a= 8.344 b= 13.950 c= 14.664 + alpha= 88.329 beta= 83.361 gamma= 95.126 + omega= 1687.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.66 and 8 + madelung= 1.58022580 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:07:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078051741E+03 -0.33133E-04 0.15040E-02 + 20 -0.2078054155E+03 -0.14468E-04 0.11217E-03 + 30 -0.2078054667E+03 -0.16089E-05 0.13320E-04 + 40 -0.2078054774E+03 -0.86722E-06 0.17953E-05 + 50 -0.2078054831E+03 -0.38142E-06 0.76099E-06 + 60 -0.2078054857E+03 -0.17598E-06 0.42949E-06 + 70 -0.2078054868E+03 -0.69799E-07 0.18018E-06 + 80 -0.2078054872E+03 -0.19767E-07 0.36709E-07 + 90 -0.2078054873E+03 -0.39971E-08 0.68282E-08 + 100 -0.2078054873E+03 -0.13673E-08 0.16524E-08 + 110 -0.2078054873E+03 -0.93797E-09 0.67903E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078054873E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1676743766E+02 ( -0.34932E+00/electron) + hartree energy : 0.1160648277E+03 ( 0.24180E+01/electron) + exc-corr energy : -0.5074231869E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8987079359E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449252130E+03 ( 0.30193E+01/electron) + V_local (planewave) : -0.3254676899E+03 ( -0.67806E+01/electron) + V_nl (planewave) : -0.2714725882E+01 ( -0.56557E-01/electron) + V_Coul (planewave) : 0.2321296554E+03 ( 0.48360E+01/electron) + V_xc. (planewave) : -0.6563989034E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115697175E+01 + + orbital energies: + 0.1493557E+00 ( 4.064eV) + 0.1266007E+00 ( 3.445eV) + 0.1215092E+00 ( 3.306eV) + 0.1157345E+00 ( 3.149eV) + 0.1087780E+00 ( 2.960eV) + 0.9634522E-01 ( 2.622eV) + 0.9213316E-01 ( 2.507eV) + 0.9072024E-01 ( 2.469eV) + 0.8009683E-01 ( 2.180eV) + 0.7640661E-01 ( 2.079eV) + 0.6667396E-01 ( 1.814eV) + 0.4707685E-01 ( 1.281eV) + 0.3785908E-01 ( 1.030eV) + 0.3254736E-01 ( 0.886eV) + 0.2567600E-01 ( 0.699eV) + 0.1577491E-01 ( 0.429eV) + 0.9092585E-02 ( 0.247eV) + -0.9705045E-02 ( -0.264eV) + -0.1787255E-01 ( -0.486eV) + -0.3229054E-01 ( -0.879eV) + -0.5689825E-01 ( -1.548eV) + -0.5726943E-01 ( -1.558eV) + -0.6338612E-01 ( -1.725eV) + -0.8316023E-01 ( -2.263eV) + -0.9012263E-01 ( -2.452eV) + -0.9231662E-01 ( -2.512eV) + -0.1089157E+00 ( -2.964eV) + -0.1184506E+00 ( -3.223eV) + -0.1314243E+00 ( -3.576eV) + -0.1392982E+00 ( -3.791eV) + -0.1428588E+00 ( -3.887eV) + -0.1495040E+00 ( -4.068eV) + -0.1648580E+00 ( -4.486eV) + -0.1836486E+00 ( -4.997eV) + -0.2567414E+00 ( -6.986eV) + -0.2629100E+00 ( -7.154eV) + -0.5288557E+00 ( -14.391eV) + -0.5331062E+00 ( -14.507eV) + -0.5589577E+00 ( -15.210eV) + -0.5629374E+00 ( -15.318eV) + -0.5853483E+00 ( -15.928eV) + -0.5906327E+00 ( -16.072eV) + -0.6449687E+00 ( -17.551eV) + -0.6482966E+00 ( -17.641eV) + -0.6692202E+00 ( -18.211eV) + -0.6727194E+00 ( -18.306eV) + -0.7589855E+00 ( -20.653eV) + -0.7604403E+00 ( -20.693eV) + + Total PSPW energy : -0.2078054873E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546264E+01 + main loop : 0.857410E+02 + epilogue : 0.556259E-01 + total : 0.912593E+02 + cputime/step: 0.361776E+00 ( 237 evalulations, 103 linesearches) + + +Time spent doing total step + FFTs : 0.518537E+00 0.218792E-02 + dot products : 0.241298E+02 0.101814E+00 + geodesic : 0.166263E+02 0.701531E-01 + ffm_dgemm : 0.414721E+01 0.174988E-01 + fmf_dgemm : 0.122313E+02 0.516087E-01 + m_diagonalize : 0.117052E+00 0.493890E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.155204E+01 0.654867E-02 + local pseudopotentials : 0.123596E-02 0.521503E-05 + non-local pseudopotentials : 0.300989E+02 0.126999E+00 + hartree potentials : 0.496268E-01 0.209396E-03 + ion-ion interaction : 0.324558E+01 0.136944E-01 + structure factors : 0.642243E+00 0.270989E-02 + phase factors : 0.698566E-04 0.294754E-06 + masking and packing : 0.200975E+01 0.847995E-02 + queue fft : 0.213089E+02 0.899112E-01 + queue fft (serial) : 0.125315E+02 0.528755E-01 + queue fft (message passing): 0.756109E+01 0.319033E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:17 2011 <<< + + -------- + Step 29 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.40358040 6.90941655 4.79942754 + 2 Si 14.0000 4.94450772 6.60462785 11.80614883 + 3 Si 14.0000 1.29511606 11.55637514 4.88085410 + 4 Si 14.0000 5.05297206 1.95766925 11.72472227 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.34026315 11.47842123 15.67619105 + 7 Mg 12.0000 4.00782498 2.03562317 0.92938532 + 8 O 8.0000 1.16539468 11.53735321 2.26583890 + 9 O 8.0000 5.18269344 1.97669119 14.33973747 + 10 O 8.0000 5.27792771 8.92049657 3.03965572 + 11 O 8.0000 1.07016041 4.59354782 13.56592065 + 12 O 8.0000 1.26979372 6.89180357 2.18578360 + 13 O 8.0000 5.07829440 6.62224082 14.41979277 + 14 O 8.0000 -0.65638170 12.98968002 5.33251687 + 15 O 8.0000 7.00446982 0.52436438 11.27305950 + 16 O 8.0000 3.41582299 12.45282986 6.23750354 + 17 O 8.0000 2.93226514 1.06121453 10.36807283 + 18 O 8.0000 1.24447183 9.25223927 5.67302121 + 19 O 8.0000 5.10361629 4.26180512 10.93255516 + 20 H 1.0000 5.32582944 8.94341636 4.39828130 + 21 H 1.0000 1.02225869 4.57062803 12.20729507 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.131 -0.577 1.779 > + a2=< -0.340 13.944 0.234 > + a3=< -1.443 0.147 14.592 > + a= 8.344 b= 13.950 c= 14.664 + alpha= 88.329 beta= 83.361 gamma= 95.126 + omega= 1687.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.422 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:17 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.131 -0.577 1.779 > + a2=< -0.340 13.944 0.234 > + a3=< -1.443 0.147 14.592 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.422 > + lattice: a= 8.344 b= 13.950 c= 14.664 + alpha= 88.329 beta= 83.361 gamma= 95.126 + omega= 1687.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.66 and 8 + madelung= 1.58022580 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078054873E+03 -0.43879E-09 0.23308E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:09:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078054873E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1676743750E+02 ( -0.34932E+00/electron) + hartree energy : 0.1160648279E+03 ( 0.24180E+01/electron) + exc-corr energy : -0.5074231867E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8987079359E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449252136E+03 ( 0.30193E+01/electron) + V_local (planewave) : -0.3254676901E+03 ( -0.67806E+01/electron) + V_nl (planewave) : -0.2714726440E+01 ( -0.56557E-01/electron) + V_Coul (planewave) : 0.2321296557E+03 ( 0.48360E+01/electron) + V_xc. (planewave) : -0.6563989031E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115697173E+01 + + orbital energies: + 0.1493557E+00 ( 4.064eV) + 0.1266007E+00 ( 3.445eV) + 0.1215092E+00 ( 3.306eV) + 0.1157345E+00 ( 3.149eV) + 0.1087780E+00 ( 2.960eV) + 0.9634522E-01 ( 2.622eV) + 0.9213317E-01 ( 2.507eV) + 0.9072024E-01 ( 2.469eV) + 0.8009683E-01 ( 2.180eV) + 0.7640661E-01 ( 2.079eV) + 0.6667395E-01 ( 1.814eV) + 0.4707686E-01 ( 1.281eV) + 0.3785908E-01 ( 1.030eV) + 0.3254736E-01 ( 0.886eV) + 0.2567601E-01 ( 0.699eV) + 0.1577491E-01 ( 0.429eV) + 0.9092594E-02 ( 0.247eV) + -0.9705042E-02 ( -0.264eV) + -0.1787254E-01 ( -0.486eV) + -0.3229053E-01 ( -0.879eV) + -0.5689825E-01 ( -1.548eV) + -0.5726942E-01 ( -1.558eV) + -0.6338612E-01 ( -1.725eV) + -0.8316022E-01 ( -2.263eV) + -0.9012264E-01 ( -2.452eV) + -0.9231661E-01 ( -2.512eV) + -0.1089157E+00 ( -2.964eV) + -0.1184506E+00 ( -3.223eV) + -0.1314243E+00 ( -3.576eV) + -0.1392982E+00 ( -3.791eV) + -0.1428588E+00 ( -3.887eV) + -0.1495040E+00 ( -4.068eV) + -0.1648580E+00 ( -4.486eV) + -0.1836486E+00 ( -4.997eV) + -0.2567414E+00 ( -6.986eV) + -0.2629100E+00 ( -7.154eV) + -0.5288557E+00 ( -14.391eV) + -0.5331062E+00 ( -14.507eV) + -0.5589577E+00 ( -15.210eV) + -0.5629374E+00 ( -15.318eV) + -0.5853483E+00 ( -15.928eV) + -0.5906327E+00 ( -16.072eV) + -0.6449687E+00 ( -17.551eV) + -0.6482966E+00 ( -17.641eV) + -0.6692202E+00 ( -18.211eV) + -0.6727194E+00 ( -18.306eV) + -0.7589855E+00 ( -20.653eV) + -0.7604403E+00 ( -20.693eV) + + Total PSPW energy : -0.2078054873E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09632 0.06021 -0.00893 ) + ( 0.08244 -0.01045 -0.07541 ) + ( -0.00186 -0.06830 -0.03265 ) + =================================================== + |S| = 0.17695E+00 + pressure = 0.177E-01 au + = 0.522E+01 Mbar + = 0.522E+03 GPa + = 0.515E+07 atm + + + dE/da = 0.08777 + dE/db = -0.01306 + dE/dc = -0.03237 + dE/dalpha = 1.11577 + dE/dbeta = 0.20317 + dE/dgamma = -0.74413 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.241052E+00 + main loop : 0.995175E+01 + epilogue : 0.555589E-01 + total : 0.102484E+02 + cputime/step: 0.248794E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.602689E-01 0.150672E-01 + dot products : 0.131009E+01 0.327523E+00 + geodesic : 0.106625E+00 0.266563E-01 + ffm_dgemm : 0.511839E-01 0.127960E-01 + fmf_dgemm : 0.960133E-01 0.240033E-01 + m_diagonalize : 0.241303E-02 0.603259E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261760E-01 0.654399E-02 + local pseudopotentials : 0.885081E-02 0.221270E-02 + non-local pseudopotentials : 0.185297E+01 0.463243E+00 + hartree potentials : 0.890493E-03 0.222623E-03 + ion-ion interaction : 0.123030E+01 0.307575E+00 + structure factors : 0.707791E-01 0.176948E-01 + phase factors : 0.722408E-04 0.180602E-04 + masking and packing : 0.687125E-01 0.171781E-01 + queue fft : 0.356792E+00 0.891980E-01 + queue fft (serial) : 0.210512E+00 0.526280E-01 + queue fft (message passing): 0.126342E+00 0.315854E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:09:27 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 29 -207.80548732 -6.2D-03 0.09632 0.02085 0.00670 0.04217 3672.1 + + + Restricting overall step due to large component. alpha= 0.40 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:09:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99927709147310 48.00000000000000 7.2290852689604890E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.027 -0.584 1.780 > + a2=< -0.344 13.959 0.238 > + a3=< -1.443 0.151 14.638 > + reciprocal: b1=< 0.767 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.094 -0.009 0.420 > + lattice: a= 8.243 b= 13.965 c= 14.709 + alpha= 88.302 beta= 83.185 gamma= 95.225 + omega= 1672.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3853 waves 3853 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3853 waves 3853 per task) + ewald summation: cut radius= 2.62 and 8 + madelung= 1.56995712 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:09:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077704236E+03 -0.62531E-04 0.35523E-02 + 20 -0.2077708704E+03 -0.26968E-04 0.20221E-03 + 30 -0.2077709661E+03 -0.30429E-05 0.24126E-04 + 40 -0.2077709868E+03 -0.16443E-05 0.32917E-05 + 50 -0.2077709979E+03 -0.77032E-06 0.16899E-05 + 60 -0.2077710028E+03 -0.34001E-06 0.78448E-06 + 70 -0.2077710050E+03 -0.13634E-06 0.30039E-06 + 80 -0.2077710058E+03 -0.38633E-07 0.63574E-07 + 90 -0.2077710060E+03 -0.10152E-07 0.18299E-07 + 100 -0.2077710060E+03 -0.40077E-08 0.78155E-08 + 110 -0.2077710060E+03 -0.12077E-08 0.32768E-08 + 120 -0.2077710061E+03 -0.89848E-09 0.65778E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:11:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077710061E+03 ( -0.98939E+01/ion) + total orbital energy: -0.1654729881E+02 ( -0.34474E+00/electron) + hartree energy : 0.1162573489E+03 ( 0.24220E+01/electron) + exc-corr energy : -0.5077613683E+02 ( -0.10578E+01/electron) + ion-ion energy : -0.8987192637E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1450281660E+03 ( 0.30214E+01/electron) + V_local (planewave) : -0.3257329142E+03 ( -0.67861E+01/electron) + V_nl (planewave) : -0.2675543606E+01 ( -0.55740E-01/electron) + V_Coul (planewave) : 0.2325146978E+03 ( 0.48441E+01/electron) + V_xc. (planewave) : -0.6568170485E+02 ( -0.13684E+01/electron) + Virial Coefficient : -0.1114097139E+01 + + orbital energies: + 0.1535608E+00 ( 4.179eV) + 0.1295401E+00 ( 3.525eV) + 0.1259821E+00 ( 3.428eV) + 0.1183359E+00 ( 3.220eV) + 0.1106285E+00 ( 3.010eV) + 0.9981428E-01 ( 2.716eV) + 0.9402253E-01 ( 2.559eV) + 0.9269307E-01 ( 2.522eV) + 0.8247889E-01 ( 2.244eV) + 0.7881165E-01 ( 2.145eV) + 0.6706516E-01 ( 1.825eV) + 0.4750442E-01 ( 1.293eV) + 0.4062942E-01 ( 1.106eV) + 0.3492447E-01 ( 0.950eV) + 0.2707061E-01 ( 0.737eV) + 0.1720940E-01 ( 0.468eV) + 0.9851457E-02 ( 0.268eV) + -0.7863339E-02 ( -0.214eV) + -0.1513240E-01 ( -0.412eV) + -0.2950003E-01 ( -0.803eV) + -0.5604267E-01 ( -1.525eV) + -0.5931825E-01 ( -1.614eV) + -0.6084970E-01 ( -1.656eV) + -0.8170078E-01 ( -2.223eV) + -0.8747328E-01 ( -2.380eV) + -0.8969849E-01 ( -2.441eV) + -0.1068589E+00 ( -2.908eV) + -0.1152649E+00 ( -3.137eV) + -0.1286586E+00 ( -3.501eV) + -0.1362106E+00 ( -3.707eV) + -0.1398478E+00 ( -3.805eV) + -0.1460512E+00 ( -3.974eV) + -0.1611622E+00 ( -4.385eV) + -0.1804794E+00 ( -4.911eV) + -0.2530768E+00 ( -6.887eV) + -0.2593974E+00 ( -7.059eV) + -0.5287776E+00 ( -14.389eV) + -0.5328585E+00 ( -14.500eV) + -0.5553461E+00 ( -15.112eV) + -0.5594111E+00 ( -15.222eV) + -0.5866532E+00 ( -15.964eV) + -0.5918106E+00 ( -16.104eV) + -0.6418922E+00 ( -17.467eV) + -0.6454477E+00 ( -17.564eV) + -0.6652870E+00 ( -18.104eV) + -0.6688119E+00 ( -18.199eV) + -0.7556905E+00 ( -20.564eV) + -0.7571989E+00 ( -20.605eV) + + Total PSPW energy : -0.2077710061E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548625E+01 + main loop : 0.105978E+03 + epilogue : 0.562069E-01 + total : 0.111520E+03 + cputime/step: 0.402956E+00 ( 263 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.578101E+00 0.219810E-02 + dot products : 0.327152E+02 0.124392E+00 + geodesic : 0.213215E+02 0.810704E-01 + ffm_dgemm : 0.571950E+01 0.217471E-01 + fmf_dgemm : 0.143813E+02 0.546818E-01 + m_diagonalize : 0.133430E+00 0.507340E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172477E+01 0.655806E-02 + local pseudopotentials : 0.121498E-02 0.461970E-05 + non-local pseudopotentials : 0.364006E+02 0.138405E+00 + hartree potentials : 0.604689E-01 0.229920E-03 + ion-ion interaction : 0.353624E+01 0.134458E-01 + structure factors : 0.732875E+00 0.278660E-02 + phase factors : 0.708103E-04 0.269241E-06 + masking and packing : 0.288922E+01 0.109856E-01 + queue fft : 0.274969E+02 0.104551E+00 + queue fft (serial) : 0.144699E+02 0.550188E-01 + queue fft (message passing): 0.114388E+02 0.434934E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:11:19 2011 <<< + Line search: + step= 0.40 grad=-3.3D-02 hess= 3.0D-01 energy= -207.771006 mode=bracket + new step= 0.05 predicted energy= -207.806373 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:11:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991070059691 48.00000000000000 8.9299403093434648E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.117 -0.578 1.779 > + a2=< -0.341 13.946 0.235 > + a3=< -1.443 0.148 14.598 > + reciprocal: b1=< 0.759 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.330 b= 13.952 c= 14.670 + alpha= 88.326 beta= 83.337 gamma= 95.139 + omega= 1685.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3884 waves 3884 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3884 waves 3884 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57884778 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:11:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078039232E+03 -0.51237E-04 0.28431E-02 + 20 -0.2078042829E+03 -0.21432E-04 0.16066E-03 + 30 -0.2078043588E+03 -0.24402E-05 0.19009E-04 + 40 -0.2078043745E+03 -0.12032E-05 0.25480E-05 + 50 -0.2078043826E+03 -0.58053E-06 0.10986E-05 + 60 -0.2078043865E+03 -0.25914E-06 0.65632E-06 + 70 -0.2078043881E+03 -0.10525E-06 0.25434E-06 + 80 -0.2078043887E+03 -0.28645E-07 0.51526E-07 + 90 -0.2078043888E+03 -0.57258E-08 0.88929E-08 + 100 -0.2078043889E+03 -0.20190E-08 0.26111E-08 + 110 -0.2078043889E+03 -0.89470E-09 0.53728E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:13:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078043889E+03 ( -0.98954E+01/ion) + total orbital energy: -0.1673655060E+02 ( -0.34868E+00/electron) + hartree energy : 0.1160949445E+03 ( 0.24186E+01/electron) + exc-corr energy : -0.5074757989E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8987178484E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449481579E+03 ( 0.30198E+01/electron) + V_local (planewave) : -0.3255131819E+03 ( -0.67815E+01/electron) + V_nl (planewave) : -0.2714944658E+01 ( -0.56561E-01/electron) + V_Coul (planewave) : 0.2321898890E+03 ( 0.48373E+01/electron) + V_xc. (planewave) : -0.6564647096E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115465770E+01 + + orbital energies: + 0.1499174E+00 ( 4.079eV) + 0.1268497E+00 ( 3.452eV) + 0.1219446E+00 ( 3.318eV) + 0.1160601E+00 ( 3.158eV) + 0.1091210E+00 ( 2.969eV) + 0.9681709E-01 ( 2.635eV) + 0.9237925E-01 ( 2.514eV) + 0.9110753E-01 ( 2.479eV) + 0.8042622E-01 ( 2.189eV) + 0.7675694E-01 ( 2.089eV) + 0.6676252E-01 ( 1.817eV) + 0.4723409E-01 ( 1.285eV) + 0.3824573E-01 ( 1.041eV) + 0.3282655E-01 ( 0.893eV) + 0.2590821E-01 ( 0.705eV) + 0.1607657E-01 ( 0.437eV) + 0.9227234E-02 ( 0.251eV) + -0.9453420E-02 ( -0.257eV) + -0.1747439E-01 ( -0.476eV) + -0.3188284E-01 ( -0.868eV) + -0.5713895E-01 ( -1.555eV) + -0.5725095E-01 ( -1.558eV) + -0.6305703E-01 ( -1.716eV) + -0.8295573E-01 ( -2.257eV) + -0.8981476E-01 ( -2.444eV) + -0.9199107E-01 ( -2.503eV) + -0.1086029E+00 ( -2.955eV) + -0.1180116E+00 ( -3.211eV) + -0.1310513E+00 ( -3.566eV) + -0.1388839E+00 ( -3.779eV) + -0.1424440E+00 ( -3.876eV) + -0.1490816E+00 ( -4.057eV) + -0.1644460E+00 ( -4.475eV) + -0.1832930E+00 ( -4.988eV) + -0.2562295E+00 ( -6.972eV) + -0.2624173E+00 ( -7.141eV) + -0.5287271E+00 ( -14.388eV) + -0.5329466E+00 ( -14.502eV) + -0.5584259E+00 ( -15.196eV) + -0.5624120E+00 ( -15.304eV) + -0.5854215E+00 ( -15.930eV) + -0.5906932E+00 ( -16.074eV) + -0.6445083E+00 ( -17.538eV) + -0.6478701E+00 ( -17.630eV) + -0.6687011E+00 ( -18.196eV) + -0.6722059E+00 ( -18.292eV) + -0.7585408E+00 ( -20.641eV) + -0.7600031E+00 ( -20.681eV) + + Total PSPW energy : -0.2078043889E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550871E+01 + main loop : 0.986137E+02 + epilogue : 0.555031E-01 + total : 0.104178E+03 + cputime/step: 0.404155E+00 ( 244 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.537816E+00 0.220416E-02 + dot products : 0.312804E+02 0.128198E+00 + geodesic : 0.193294E+02 0.792187E-01 + ffm_dgemm : 0.562325E+01 0.230461E-01 + fmf_dgemm : 0.131689E+02 0.539707E-01 + m_diagonalize : 0.126291E+00 0.517586E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.159895E+01 0.655309E-02 + local pseudopotentials : 0.126219E-02 0.517290E-05 + non-local pseudopotentials : 0.343266E+02 0.140683E+00 + hartree potentials : 0.546227E-01 0.223863E-03 + ion-ion interaction : 0.324600E+01 0.133033E-01 + structure factors : 0.669176E+00 0.274252E-02 + phase factors : 0.879765E-04 0.360559E-06 + masking and packing : 0.267302E+01 0.109550E-01 + queue fft : 0.255673E+02 0.104784E+00 + queue fft (serial) : 0.134603E+02 0.551653E-01 + queue fft (message passing): 0.106236E+02 0.435394E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:13:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:13:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998472085809 48.00000000000001 1.5279141905466531E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.128 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.147 14.593 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.340 b= 13.951 c= 14.665 + alpha= 88.328 beta= 83.355 gamma= 95.129 + omega= 1686.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57988202 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:13:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078059233E+03 -0.58897E-06 0.41941E-04 + 20 -0.2078059263E+03 -0.20584E-06 0.88122E-06 + 30 -0.2078059272E+03 -0.29531E-07 0.29478E-06 + 40 -0.2078059274E+03 -0.13373E-07 0.24926E-07 + 50 -0.2078059275E+03 -0.80195E-08 0.18068E-07 + 60 -0.2078059275E+03 -0.28600E-08 0.77784E-08 + 70 -0.2078059275E+03 -0.10488E-08 0.28979E-08 + 80 -0.2078059275E+03 -0.89837E-09 0.13304E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078059275E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1675959591E+02 ( -0.34916E+00/electron) + hartree energy : 0.1160732173E+03 ( 0.24182E+01/electron) + exc-corr energy : -0.5074378466E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8987106588E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449330049E+03 ( 0.30194E+01/electron) + V_local (planewave) : -0.3254813128E+03 ( -0.67809E+01/electron) + V_nl (planewave) : -0.2715986392E+01 ( -0.56583E-01/electron) + V_Coul (planewave) : 0.2321464346E+03 ( 0.48364E+01/electron) + V_xc. (planewave) : -0.6564173621E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115636848E+01 + + orbital energies: + 0.1494707E+00 ( 4.067eV) + 0.1266796E+00 ( 3.447eV) + 0.1216209E+00 ( 3.309eV) + 0.1158178E+00 ( 3.152eV) + 0.1088591E+00 ( 2.962eV) + 0.9646249E-01 ( 2.625eV) + 0.9220723E-01 ( 2.509eV) + 0.9080405E-01 ( 2.471eV) + 0.8018665E-01 ( 2.182eV) + 0.7649390E-01 ( 2.082eV) + 0.6672461E-01 ( 1.816eV) + 0.4711160E-01 ( 1.282eV) + 0.3795421E-01 ( 1.033eV) + 0.3260981E-01 ( 0.887eV) + 0.2573480E-01 ( 0.700eV) + 0.1581890E-01 ( 0.430eV) + 0.9137110E-02 ( 0.249eV) + -0.9650586E-02 ( -0.263eV) + -0.1777337E-01 ( -0.484eV) + -0.3219858E-01 ( -0.876eV) + -0.5698035E-01 ( -1.551eV) + -0.5725674E-01 ( -1.558eV) + -0.6330593E-01 ( -1.723eV) + -0.8311381E-01 ( -2.262eV) + -0.9004055E-01 ( -2.450eV) + -0.9223795E-01 ( -2.510eV) + -0.1088329E+00 ( -2.962eV) + -0.1183361E+00 ( -3.220eV) + -0.1313356E+00 ( -3.574eV) + -0.1392025E+00 ( -3.788eV) + -0.1427752E+00 ( -3.885eV) + -0.1494079E+00 ( -4.066eV) + -0.1647345E+00 ( -4.483eV) + -0.1835437E+00 ( -4.995eV) + -0.2566136E+00 ( -6.983eV) + -0.2627876E+00 ( -7.151eV) + -0.5288008E+00 ( -14.390eV) + -0.5330454E+00 ( -14.505eV) + -0.5588271E+00 ( -15.207eV) + -0.5628083E+00 ( -15.315eV) + -0.5853517E+00 ( -15.928eV) + -0.5906327E+00 ( -16.072eV) + -0.6448518E+00 ( -17.547eV) + -0.6481863E+00 ( -17.638eV) + -0.6690885E+00 ( -18.207eV) + -0.6725894E+00 ( -18.302eV) + -0.7588627E+00 ( -20.650eV) + -0.7603192E+00 ( -20.690eV) + + Total PSPW energy : -0.2078059275E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545804E+01 + main loop : 0.594340E+02 + epilogue : 0.554149E-01 + total : 0.649475E+02 + cputime/step: 0.358036E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.362872E+00 0.218597E-02 + dot products : 0.165183E+02 0.995077E-01 + geodesic : 0.108235E+02 0.652018E-01 + ffm_dgemm : 0.286917E+01 0.172842E-01 + fmf_dgemm : 0.846505E+01 0.509943E-01 + m_diagonalize : 0.811477E-01 0.488841E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108661E+01 0.654583E-02 + local pseudopotentials : 0.122213E-02 0.736225E-05 + non-local pseudopotentials : 0.212282E+02 0.127881E+00 + hartree potentials : 0.345287E-01 0.208004E-03 + ion-ion interaction : 0.235937E+01 0.142131E-01 + structure factors : 0.459736E+00 0.276949E-02 + phase factors : 0.720024E-04 0.433749E-06 + masking and packing : 0.140101E+01 0.843984E-02 + queue fft : 0.148844E+02 0.896652E-01 + queue fft (serial) : 0.876388E+01 0.527944E-01 + queue fft (message passing): 0.527435E+01 0.317732E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:08 2011 <<< +warning: line search wanted E= -207.806373 found E= -207.804389 Backtracked to alpha= 0.01 + + -------- + Step 30 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.40265300 6.90965703 4.79994635 + 2 Si 14.0000 4.94177196 6.60480757 11.80733117 + 3 Si 14.0000 1.29414815 11.55678574 4.88141241 + 4 Si 14.0000 5.05027682 1.95767886 11.72586512 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.33839953 11.47886702 15.67786122 + 7 Mg 12.0000 4.00602544 2.03559759 0.92941630 + 8 O 8.0000 1.16459131 11.53775071 2.26612521 + 9 O 8.0000 5.17983365 1.97671389 14.34115232 + 10 O 8.0000 5.27537010 8.92069783 3.03992577 + 11 O 8.0000 1.06905486 4.59376677 13.56735175 + 12 O 8.0000 1.26903253 6.89203112 2.18603064 + 13 O 8.0000 5.07539244 6.62243348 14.42124688 + 14 O 8.0000 -0.65655457 12.99019556 5.33317002 + 15 O 8.0000 7.00097954 0.52426905 11.27410751 + 16 O 8.0000 3.41387027 12.45322566 6.23816790 + 17 O 8.0000 2.93055469 1.06123895 10.36910963 + 18 O 8.0000 1.24353443 9.25257326 5.67364937 + 19 O 8.0000 5.10089054 4.26189134 10.93362815 + 20 H 1.0000 5.32319449 8.94362540 4.39869314 + 21 H 1.0000 1.02123048 4.57083920 12.20858439 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.128 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.147 14.593 > + a= 8.340 b= 13.951 c= 14.665 + alpha= 88.328 beta= 83.355 gamma= 95.129 + omega= 1686.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:08 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.128 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.147 14.593 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.340 b= 13.951 c= 14.665 + alpha= 88.328 beta= 83.355 gamma= 95.129 + omega= 1686.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57988202 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078059275E+03 -0.41591E-09 0.20590E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:14:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078059275E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1675959509E+02 ( -0.34916E+00/electron) + hartree energy : 0.1160732181E+03 ( 0.24182E+01/electron) + exc-corr energy : -0.5074378472E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8987106588E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449330046E+03 ( 0.30194E+01/electron) + V_local (planewave) : -0.3254813134E+03 ( -0.67809E+01/electron) + V_nl (planewave) : -0.2715986347E+01 ( -0.56583E-01/electron) + V_Coul (planewave) : 0.2321464363E+03 ( 0.48364E+01/electron) + V_xc. (planewave) : -0.6564173630E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115636843E+01 + + orbital energies: + 0.1494707E+00 ( 4.067eV) + 0.1266796E+00 ( 3.447eV) + 0.1216209E+00 ( 3.310eV) + 0.1158178E+00 ( 3.152eV) + 0.1088591E+00 ( 2.962eV) + 0.9646250E-01 ( 2.625eV) + 0.9220723E-01 ( 2.509eV) + 0.9080406E-01 ( 2.471eV) + 0.8018666E-01 ( 2.182eV) + 0.7649391E-01 ( 2.082eV) + 0.6672462E-01 ( 1.816eV) + 0.4711161E-01 ( 1.282eV) + 0.3795422E-01 ( 1.033eV) + 0.3260981E-01 ( 0.887eV) + 0.2573482E-01 ( 0.700eV) + 0.1581892E-01 ( 0.430eV) + 0.9137123E-02 ( 0.249eV) + -0.9650573E-02 ( -0.263eV) + -0.1777336E-01 ( -0.484eV) + -0.3219857E-01 ( -0.876eV) + -0.5698035E-01 ( -1.551eV) + -0.5725673E-01 ( -1.558eV) + -0.6330593E-01 ( -1.723eV) + -0.8311380E-01 ( -2.262eV) + -0.9004055E-01 ( -2.450eV) + -0.9223795E-01 ( -2.510eV) + -0.1088329E+00 ( -2.962eV) + -0.1183361E+00 ( -3.220eV) + -0.1313356E+00 ( -3.574eV) + -0.1392025E+00 ( -3.788eV) + -0.1427752E+00 ( -3.885eV) + -0.1494079E+00 ( -4.066eV) + -0.1647345E+00 ( -4.483eV) + -0.1835437E+00 ( -4.995eV) + -0.2566137E+00 ( -6.983eV) + -0.2627876E+00 ( -7.151eV) + -0.5288008E+00 ( -14.390eV) + -0.5330454E+00 ( -14.505eV) + -0.5588271E+00 ( -15.207eV) + -0.5628083E+00 ( -15.315eV) + -0.5853517E+00 ( -15.928eV) + -0.5906327E+00 ( -16.072eV) + -0.6448517E+00 ( -17.547eV) + -0.6481863E+00 ( -17.638eV) + -0.6690885E+00 ( -18.207eV) + -0.6725894E+00 ( -18.302eV) + -0.7588627E+00 ( -20.650eV) + -0.7603192E+00 ( -20.690eV) + + Total PSPW energy : -0.2078059275E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09501 0.06016 -0.00876 ) + ( 0.08247 -0.01057 -0.07545 ) + ( -0.00183 -0.06834 -0.03252 ) + =================================================== + |S| = 0.17624E+00 + pressure = 0.173E-01 au + = 0.509E+01 Mbar + = 0.509E+03 GPa + = 0.503E+07 atm + + + dE/da = 0.08649 + dE/db = -0.01318 + dE/dc = -0.03225 + dE/dalpha = 1.11626 + dE/dbeta = 0.20056 + dE/dgamma = -0.74338 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.240842E+00 + main loop : 0.996213E+01 + epilogue : 0.553789E-01 + total : 0.102584E+02 + cputime/step: 0.249053E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.601122E-01 0.150281E-01 + dot products : 0.130450E+01 0.326124E+00 + geodesic : 0.107206E+00 0.268016E-01 + ffm_dgemm : 0.516169E-01 0.129042E-01 + fmf_dgemm : 0.964971E-01 0.241243E-01 + m_diagonalize : 0.239682E-02 0.599205E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261784E-01 0.654459E-02 + local pseudopotentials : 0.858831E-02 0.214708E-02 + non-local pseudopotentials : 0.185882E+01 0.464705E+00 + hartree potentials : 0.865698E-03 0.216424E-03 + ion-ion interaction : 0.123016E+01 0.307541E+00 + structure factors : 0.711751E-01 0.177938E-01 + phase factors : 0.739098E-04 0.184774E-04 + masking and packing : 0.690086E-01 0.172521E-01 + queue fft : 0.358466E+00 0.896166E-01 + queue fft (serial) : 0.211048E+00 0.527619E-01 + queue fft (message passing): 0.127060E+00 0.317651E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:14:18 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 30 -207.80592754 -4.4D-04 0.09501 0.02077 0.00046 0.00356 3963.0 + ok + + Restricting overall step due to large component. alpha= 0.49 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:14:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99929648350833 48.00000000000000 7.0351649166866537E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.023 -0.585 1.780 > + a2=< -0.344 13.963 0.239 > + a3=< -1.442 0.152 14.651 > + reciprocal: b1=< 0.768 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.094 -0.009 0.420 > + lattice: a= 8.239 b= 13.969 c= 14.723 + alpha= 88.297 beta= 83.174 gamma= 95.240 + omega= 1674.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3860 waves 3860 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3860 waves 3860 per task) + ewald summation: cut radius= 2.62 and 8 + madelung= 1.56919567 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:14:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077785637E+03 -0.69774E-04 0.36195E-02 + 20 -0.2077790640E+03 -0.29740E-04 0.22771E-03 + 30 -0.2077791676E+03 -0.31461E-05 0.25664E-04 + 40 -0.2077791886E+03 -0.16707E-05 0.33404E-05 + 50 -0.2077791998E+03 -0.77441E-06 0.16540E-05 + 60 -0.2077792050E+03 -0.36475E-06 0.83803E-06 + 70 -0.2077792074E+03 -0.14605E-06 0.32743E-06 + 80 -0.2077792081E+03 -0.40216E-07 0.62241E-07 + 90 -0.2077792083E+03 -0.98439E-08 0.16534E-07 + 100 -0.2077792084E+03 -0.38932E-08 0.68166E-08 + 110 -0.2077792084E+03 -0.11676E-08 0.29807E-08 + 120 -0.2077792084E+03 -0.93948E-09 0.65505E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:15:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077792084E+03 ( -0.98942E+01/ion) + total orbital energy: -0.1656560808E+02 ( -0.34512E+00/electron) + hartree energy : 0.1162824854E+03 ( 0.24226E+01/electron) + exc-corr energy : -0.5077003427E+02 ( -0.10577E+01/electron) + ion-ion energy : -0.8983474366E+02 ( -0.42778E+01/ion) + + kinetic (planewave) : 0.1450064591E+03 ( 0.30210E+01/electron) + V_local (planewave) : -0.3257822940E+03 ( -0.67871E+01/electron) + V_nl (planewave) : -0.2681081006E+01 ( -0.55856E-01/electron) + V_Coul (planewave) : 0.2325649708E+03 ( 0.48451E+01/electron) + V_xc. (planewave) : -0.6567366301E+02 ( -0.13682E+01/electron) + Virial Coefficient : -0.1114240484E+01 + + orbital energies: + 0.1533330E+00 ( 4.172eV) + 0.1292576E+00 ( 3.517eV) + 0.1258316E+00 ( 3.424eV) + 0.1179154E+00 ( 3.209eV) + 0.1103993E+00 ( 3.004eV) + 0.9954584E-01 ( 2.709eV) + 0.9368248E-01 ( 2.549eV) + 0.9235150E-01 ( 2.513eV) + 0.8224206E-01 ( 2.238eV) + 0.7850308E-01 ( 2.136eV) + 0.6662202E-01 ( 1.813eV) + 0.4714032E-01 ( 1.283eV) + 0.4050279E-01 ( 1.102eV) + 0.3488109E-01 ( 0.949eV) + 0.2679161E-01 ( 0.729eV) + 0.1702449E-01 ( 0.463eV) + 0.9632061E-02 ( 0.262eV) + -0.8013092E-02 ( -0.218eV) + -0.1539738E-01 ( -0.419eV) + -0.2970751E-01 ( -0.808eV) + -0.5620869E-01 ( -1.530eV) + -0.5960843E-01 ( -1.622eV) + -0.6111097E-01 ( -1.663eV) + -0.8205547E-01 ( -2.233eV) + -0.8757166E-01 ( -2.383eV) + -0.8980078E-01 ( -2.444eV) + -0.1071241E+00 ( -2.915eV) + -0.1152487E+00 ( -3.136eV) + -0.1288828E+00 ( -3.507eV) + -0.1363053E+00 ( -3.709eV) + -0.1398905E+00 ( -3.807eV) + -0.1460719E+00 ( -3.975eV) + -0.1613142E+00 ( -4.390eV) + -0.1806433E+00 ( -4.916eV) + -0.2533957E+00 ( -6.895eV) + -0.2596710E+00 ( -7.066eV) + -0.5290571E+00 ( -14.396eV) + -0.5331089E+00 ( -14.507eV) + -0.5553534E+00 ( -15.112eV) + -0.5594022E+00 ( -15.222eV) + -0.5869997E+00 ( -15.973eV) + -0.5921249E+00 ( -16.113eV) + -0.6418635E+00 ( -17.466eV) + -0.6454184E+00 ( -17.563eV) + -0.6652948E+00 ( -18.104eV) + -0.6688169E+00 ( -18.200eV) + -0.7557512E+00 ( -20.565eV) + -0.7572480E+00 ( -20.606eV) + + Total PSPW energy : -0.2077792084E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547355E+01 + main loop : 0.929919E+02 + epilogue : 0.557160E-01 + total : 0.985212E+02 + cputime/step: 0.359042E+00 ( 259 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.566862E+00 0.218866E-02 + dot products : 0.271037E+02 0.104647E+00 + geodesic : 0.178301E+02 0.688420E-01 + ffm_dgemm : 0.448133E+01 0.173024E-01 + fmf_dgemm : 0.125312E+02 0.483830E-01 + m_diagonalize : 0.128050E+00 0.494403E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169556E+01 0.654655E-02 + local pseudopotentials : 0.126696E-02 0.489172E-05 + non-local pseudopotentials : 0.327081E+02 0.126286E+00 + hartree potentials : 0.503671E-01 0.194468E-03 + ion-ion interaction : 0.353581E+01 0.136518E-01 + structure factors : 0.694390E+00 0.268104E-02 + phase factors : 0.700951E-04 0.270637E-06 + masking and packing : 0.218424E+01 0.843335E-02 + queue fft : 0.234441E+02 0.905179E-01 + queue fft (serial) : 0.137041E+02 0.529115E-01 + queue fft (message passing): 0.841734E+01 0.324994E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:15:57 2011 <<< + Line search: + step= 0.49 grad=-2.8D-02 hess= 1.7D-01 energy= -207.779208 mode=bracket + new step= 0.08 predicted energy= -207.807060 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:15:57 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980461958233 47.99999999999999 1.9538041766509195E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.110 -0.579 1.779 > + a2=< -0.341 13.948 0.235 > + a3=< -1.443 0.148 14.603 > + reciprocal: b1=< 0.760 0.017 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.323 b= 13.954 c= 14.675 + alpha= 88.323 beta= 83.325 gamma= 95.148 + omega= 1684.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3879 waves 3879 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3879 waves 3879 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57811991 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:16:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077952039E+03 -0.46603E-04 0.26641E-02 + 20 -0.2077955128E+03 -0.18954E-04 0.12635E-03 + 30 -0.2077955810E+03 -0.20571E-05 0.17998E-04 + 40 -0.2077955934E+03 -0.93797E-06 0.19701E-05 + 50 -0.2077955999E+03 -0.46622E-06 0.87643E-06 + 60 -0.2077956030E+03 -0.21758E-06 0.54223E-06 + 70 -0.2077956045E+03 -0.89523E-07 0.22299E-06 + 80 -0.2077956049E+03 -0.22809E-07 0.42044E-07 + 90 -0.2077956050E+03 -0.45285E-08 0.65407E-08 + 100 -0.2077956051E+03 -0.14856E-08 0.20876E-08 + 110 -0.2077956051E+03 -0.93507E-09 0.14598E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:17:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077956051E+03 ( -0.98950E+01/ion) + total orbital energy: -0.1672614311E+02 ( -0.34846E+00/electron) + hartree energy : 0.1161019599E+03 ( 0.24188E+01/electron) + exc-corr energy : -0.5074704344E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8986602833E+02 ( -0.42793E+01/ion) + + kinetic (planewave) : 0.1449306181E+03 ( 0.30194E+01/electron) + V_local (planewave) : -0.3255124830E+03 ( -0.67815E+01/electron) + V_nl (planewave) : -0.2702628317E+01 ( -0.56305E-01/electron) + V_Coul (planewave) : 0.2322039198E+03 ( 0.48376E+01/electron) + V_xc. (planewave) : -0.6564556972E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115407933E+01 + + orbital energies: + 0.1502679E+00 ( 4.089eV) + 0.1269741E+00 ( 3.455eV) + 0.1223803E+00 ( 3.330eV) + 0.1160975E+00 ( 3.159eV) + 0.1090990E+00 ( 2.969eV) + 0.9722946E-01 ( 2.646eV) + 0.9240702E-01 ( 2.515eV) + 0.9104298E-01 ( 2.477eV) + 0.8051404E-01 ( 2.191eV) + 0.7679484E-01 ( 2.090eV) + 0.6670480E-01 ( 1.815eV) + 0.4708993E-01 ( 1.281eV) + 0.3831830E-01 ( 1.043eV) + 0.3285436E-01 ( 0.894eV) + 0.2589741E-01 ( 0.705eV) + 0.1612642E-01 ( 0.439eV) + 0.9121919E-02 ( 0.248eV) + -0.9331276E-02 ( -0.254eV) + -0.1733980E-01 ( -0.472eV) + -0.3167338E-01 ( -0.862eV) + -0.5709873E-01 ( -1.554eV) + -0.5738392E-01 ( -1.562eV) + -0.6285340E-01 ( -1.710eV) + -0.8281002E-01 ( -2.253eV) + -0.8955511E-01 ( -2.437eV) + -0.9177722E-01 ( -2.497eV) + -0.1084561E+00 ( -2.951eV) + -0.1177890E+00 ( -3.205eV) + -0.1307636E+00 ( -3.558eV) + -0.1386597E+00 ( -3.773eV) + -0.1421208E+00 ( -3.867eV) + -0.1488066E+00 ( -4.049eV) + -0.1641377E+00 ( -4.466eV) + -0.1830233E+00 ( -4.980eV) + -0.2560939E+00 ( -6.969eV) + -0.2622687E+00 ( -7.137eV) + -0.5289736E+00 ( -14.394eV) + -0.5331761E+00 ( -14.509eV) + -0.5582810E+00 ( -15.192eV) + -0.5622702E+00 ( -15.300eV) + -0.5856983E+00 ( -15.938eV) + -0.5909550E+00 ( -16.081eV) + -0.6444020E+00 ( -17.535eV) + -0.6477785E+00 ( -17.627eV) + -0.6684291E+00 ( -18.189eV) + -0.6719359E+00 ( -18.284eV) + -0.7583432E+00 ( -20.636eV) + -0.7598066E+00 ( -20.676eV) + + Total PSPW energy : -0.2077956051E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546127E+01 + main loop : 0.856943E+02 + epilogue : 0.568471E-01 + total : 0.912124E+02 + cputime/step: 0.360060E+00 ( 238 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.521743E+00 0.219220E-02 + dot products : 0.243051E+02 0.102122E+00 + geodesic : 0.165174E+02 0.694009E-01 + ffm_dgemm : 0.416473E+01 0.174989E-01 + fmf_dgemm : 0.119877E+02 0.503684E-01 + m_diagonalize : 0.119056E+00 0.500234E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.155782E+01 0.654548E-02 + local pseudopotentials : 0.122213E-02 0.513502E-05 + non-local pseudopotentials : 0.299657E+02 0.125906E+00 + hartree potentials : 0.471201E-01 0.197984E-03 + ion-ion interaction : 0.324506E+01 0.136347E-01 + structure factors : 0.643688E+00 0.270457E-02 + phase factors : 0.700951E-04 0.294517E-06 + masking and packing : 0.201885E+01 0.848256E-02 + queue fft : 0.215205E+02 0.904224E-01 + queue fft (serial) : 0.125333E+02 0.526610E-01 + queue fft (message passing): 0.777859E+01 0.326831E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:17:28 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:17:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.123 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.148 14.596 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.336 b= 13.952 c= 14.668 + alpha= 88.327 beta= 83.347 gamma= 95.134 + omega= 1686.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57944265 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:17:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078053399E+03 -0.19752E-05 0.69702E-04 + 20 -0.2078053552E+03 -0.77828E-06 0.79337E-05 + 30 -0.2078053580E+03 -0.10482E-06 0.62100E-06 + 40 -0.2078053587E+03 -0.47974E-07 0.11612E-06 + 50 -0.2078053590E+03 -0.21195E-07 0.43655E-07 + 60 -0.2078053591E+03 -0.99204E-08 0.23809E-07 + 70 -0.2078053592E+03 -0.43041E-08 0.96259E-08 + 80 -0.2078053592E+03 -0.12935E-08 0.20337E-08 + 90 -0.2078053592E+03 -0.89915E-09 0.35851E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:18:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078053592E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1675121681E+02 ( -0.34898E+00/electron) + hartree energy : 0.1160825343E+03 ( 0.24184E+01/electron) + exc-corr energy : -0.5074504196E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8986984594E+02 ( -0.42795E+01/ion) + + kinetic (planewave) : 0.1449369228E+03 ( 0.30195E+01/electron) + V_local (planewave) : -0.3254950236E+03 ( -0.67811E+01/electron) + V_nl (planewave) : -0.2714904837E+01 ( -0.56561E-01/electron) + V_Coul (planewave) : 0.2321650686E+03 ( 0.48368E+01/electron) + V_xc. (planewave) : -0.6564327978E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115575910E+01 + + orbital energies: + 0.1497051E+00 ( 4.074eV) + 0.1267055E+00 ( 3.448eV) + 0.1217429E+00 ( 3.313eV) + 0.1159239E+00 ( 3.154eV) + 0.1089150E+00 ( 2.964eV) + 0.9657878E-01 ( 2.628eV) + 0.9224413E-01 ( 2.510eV) + 0.9088486E-01 ( 2.473eV) + 0.8025876E-01 ( 2.184eV) + 0.7659174E-01 ( 2.084eV) + 0.6665231E-01 ( 1.814eV) + 0.4709380E-01 ( 1.281eV) + 0.3806521E-01 ( 1.036eV) + 0.3268111E-01 ( 0.889eV) + 0.2580417E-01 ( 0.702eV) + 0.1593796E-01 ( 0.434eV) + 0.9155258E-02 ( 0.249eV) + -0.9558299E-02 ( -0.260eV) + -0.1765054E-01 ( -0.480eV) + -0.3205635E-01 ( -0.872eV) + -0.5711937E-01 ( -1.554eV) + -0.5716327E-01 ( -1.556eV) + -0.6322189E-01 ( -1.720eV) + -0.8304846E-01 ( -2.260eV) + -0.8995707E-01 ( -2.448eV) + -0.9214367E-01 ( -2.507eV) + -0.1087512E+00 ( -2.959eV) + -0.1182197E+00 ( -3.217eV) + -0.1311964E+00 ( -3.570eV) + -0.1390389E+00 ( -3.783eV) + -0.1425816E+00 ( -3.880eV) + -0.1492318E+00 ( -4.061eV) + -0.1646533E+00 ( -4.480eV) + -0.1834655E+00 ( -4.992eV) + -0.2565197E+00 ( -6.980eV) + -0.2626809E+00 ( -7.148eV) + -0.5288331E+00 ( -14.390eV) + -0.5330620E+00 ( -14.505eV) + -0.5586692E+00 ( -15.202eV) + -0.5626498E+00 ( -15.311eV) + -0.5854240E+00 ( -15.930eV) + -0.5906999E+00 ( -16.074eV) + -0.6446617E+00 ( -17.542eV) + -0.6480108E+00 ( -17.633eV) + -0.6689187E+00 ( -18.202eV) + -0.6724208E+00 ( -18.298eV) + -0.7587411E+00 ( -20.647eV) + -0.7602002E+00 ( -20.686eV) + + Total PSPW energy : -0.2078053592E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.542472E+01 + main loop : 0.671712E+02 + epilogue : 0.560398E-01 + total : 0.726520E+02 + cputime/step: 0.361136E+00 ( 186 evalulations, 82 linesearches) + + +Time spent doing total step + FFTs : 0.408081E+00 0.219398E-02 + dot products : 0.190019E+02 0.102161E+00 + geodesic : 0.129959E+02 0.698707E-01 + ffm_dgemm : 0.329850E+01 0.177339E-01 + fmf_dgemm : 0.946310E+01 0.508769E-01 + m_diagonalize : 0.936081E-01 0.503270E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121840E+01 0.655056E-02 + local pseudopotentials : 0.119805E-02 0.644115E-05 + non-local pseudopotentials : 0.233521E+02 0.125549E+00 + hartree potentials : 0.371585E-01 0.199777E-03 + ion-ion interaction : 0.265378E+01 0.142676E-01 + structure factors : 0.509333E+00 0.273835E-02 + phase factors : 0.679493E-04 0.365319E-06 + masking and packing : 0.158615E+01 0.852770E-02 + queue fft : 0.168274E+02 0.904698E-01 + queue fft (serial) : 0.984130E+01 0.529102E-01 + queue fft (message passing): 0.603515E+01 0.324470E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:18:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:18:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998476230530 48.00000000000001 1.5237694697134430E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.132 -0.577 1.779 > + a2=< -0.340 13.944 0.234 > + a3=< -1.443 0.147 14.591 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.422 > + lattice: a= 8.344 b= 13.950 c= 14.663 + alpha= 88.330 beta= 83.362 gamma= 95.125 + omega= 1687.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.66 and 8 + madelung= 1.58032062 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:18:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078053538E+03 -0.45700E-06 0.28315E-04 + 20 -0.2078053566E+03 -0.19552E-06 0.93267E-06 + 30 -0.2078053574E+03 -0.27879E-07 0.24859E-06 + 40 -0.2078053576E+03 -0.15430E-07 0.25306E-07 + 50 -0.2078053577E+03 -0.77806E-08 0.21306E-07 + 60 -0.2078053577E+03 -0.27562E-08 0.75783E-08 + 70 -0.2078053578E+03 -0.10118E-08 0.25788E-08 + 80 -0.2078053578E+03 -0.87512E-09 0.13511E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:19:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078053578E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1676814233E+02 ( -0.34934E+00/electron) + hartree energy : 0.1160625601E+03 ( 0.24180E+01/electron) + exc-corr energy : -0.5074236962E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8987225960E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449256243E+03 ( 0.30193E+01/electron) + V_local (planewave) : -0.3254640206E+03 ( -0.67805E+01/electron) + V_nl (planewave) : -0.2714892436E+01 ( -0.56560E-01/electron) + V_Coul (planewave) : 0.2321251203E+03 ( 0.48359E+01/electron) + V_xc. (planewave) : -0.6563997393E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115701708E+01 + + orbital energies: + 0.1493464E+00 ( 4.064eV) + 0.1266039E+00 ( 3.445eV) + 0.1214962E+00 ( 3.306eV) + 0.1157328E+00 ( 3.149eV) + 0.1087727E+00 ( 2.960eV) + 0.9633094E-01 ( 2.621eV) + 0.9213382E-01 ( 2.507eV) + 0.9071529E-01 ( 2.469eV) + 0.8009059E-01 ( 2.179eV) + 0.7639979E-01 ( 2.079eV) + 0.6667391E-01 ( 1.814eV) + 0.4708307E-01 ( 1.281eV) + 0.3784653E-01 ( 1.030eV) + 0.3254380E-01 ( 0.886eV) + 0.2567611E-01 ( 0.699eV) + 0.1577527E-01 ( 0.429eV) + 0.9094758E-02 ( 0.247eV) + -0.9709422E-02 ( -0.264eV) + -0.1788134E-01 ( -0.487eV) + -0.3229881E-01 ( -0.879eV) + -0.5686376E-01 ( -1.547eV) + -0.5726001E-01 ( -1.558eV) + -0.6339475E-01 ( -1.725eV) + -0.8316078E-01 ( -2.263eV) + -0.9013291E-01 ( -2.453eV) + -0.9232579E-01 ( -2.512eV) + -0.1089257E+00 ( -2.964eV) + -0.1184697E+00 ( -3.224eV) + -0.1314381E+00 ( -3.577eV) + -0.1393135E+00 ( -3.791eV) + -0.1428718E+00 ( -3.888eV) + -0.1495202E+00 ( -4.069eV) + -0.1648788E+00 ( -4.487eV) + -0.1836653E+00 ( -4.998eV) + -0.2567593E+00 ( -6.987eV) + -0.2629277E+00 ( -7.155eV) + -0.5288506E+00 ( -14.391eV) + -0.5331037E+00 ( -14.507eV) + -0.5589765E+00 ( -15.211eV) + -0.5629567E+00 ( -15.319eV) + -0.5853302E+00 ( -15.928eV) + -0.5906163E+00 ( -16.072eV) + -0.6449912E+00 ( -17.551eV) + -0.6483176E+00 ( -17.642eV) + -0.6692414E+00 ( -18.211eV) + -0.6727404E+00 ( -18.306eV) + -0.7590050E+00 ( -20.654eV) + -0.7604597E+00 ( -20.693eV) + + Total PSPW energy : -0.2078053578E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545650E+01 + main loop : 0.591471E+02 + epilogue : 0.559521E-01 + total : 0.646595E+02 + cputime/step: 0.358467E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.361684E+00 0.219203E-02 + dot products : 0.164153E+02 0.994867E-01 + geodesic : 0.107815E+02 0.653426E-01 + ffm_dgemm : 0.287354E+01 0.174154E-01 + fmf_dgemm : 0.845288E+01 0.512295E-01 + m_diagonalize : 0.812263E-01 0.492281E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108033E+01 0.654748E-02 + local pseudopotentials : 0.118589E-02 0.718724E-05 + non-local pseudopotentials : 0.210660E+02 0.127673E+00 + hartree potentials : 0.344594E-01 0.208845E-03 + ion-ion interaction : 0.235923E+01 0.142983E-01 + structure factors : 0.457734E+00 0.277414E-02 + phase factors : 0.770092E-04 0.466722E-06 + masking and packing : 0.140207E+01 0.849741E-02 + queue fft : 0.148290E+02 0.898729E-01 + queue fft (serial) : 0.872124E+01 0.528560E-01 + queue fft (message passing): 0.526139E+01 0.318872E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:19:45 2011 <<< +warning: line search wanted E= -207.807060 found E= -207.795605 Giving up search, set alpha= 0.01 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.40207762 6.90983781 4.80034650 + 2 Si 14.0000 4.94008676 6.60494236 11.80824665 + 3 Si 14.0000 1.29354376 11.55709469 4.88184122 + 4 Si 14.0000 5.04862062 1.95768548 11.72675192 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.33724576 11.47920075 15.67915488 + 7 Mg 12.0000 4.00491863 2.03557942 0.92943826 + 8 O 8.0000 1.16408785 11.53805025 2.26634243 + 9 O 8.0000 5.17807654 1.97672992 14.34225071 + 10 O 8.0000 5.27379177 8.92085064 3.04013026 + 11 O 8.0000 1.06837261 4.59392953 13.56846288 + 12 O 8.0000 1.26855909 6.89220262 2.18621937 + 13 O 8.0000 5.07360529 6.62257755 14.42237377 + 14 O 8.0000 -0.65667200 12.99058289 5.33367259 + 15 O 8.0000 6.99883638 0.52419728 11.27492055 + 16 O 8.0000 3.41266043 12.45352388 6.23867817 + 17 O 8.0000 2.92950396 1.06125629 10.36991497 + 18 O 8.0000 1.24295087 9.25282431 5.67413360 + 19 O 8.0000 5.09921352 4.26195586 10.93445954 + 20 H 1.0000 5.32156872 8.94378383 4.39900792 + 21 H 1.0000 1.02059566 4.57099634 12.20958522 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.125 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.147 14.595 > + a= 8.338 b= 13.951 c= 14.667 + alpha= 88.328 beta= 83.351 gamma= 95.132 + omega= 1686.5 + + reciprocal lattice vectors in a.u. + + b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:19:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.125 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.147 14.595 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.338 b= 13.951 c= 14.667 + alpha= 88.328 beta= 83.351 gamma= 95.132 + omega= 1686.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3887 waves 3887 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3887 waves 3887 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57966243 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:19:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078073101E+03 -0.20528E-06 0.14756E-04 + 20 -0.2078073111E+03 -0.70479E-07 0.27714E-06 + 30 -0.2078073115E+03 -0.10946E-07 0.10763E-06 + 40 -0.2078073115E+03 -0.44275E-08 0.95631E-08 + 50 -0.2078073116E+03 -0.24116E-08 0.54326E-08 + 60 -0.2078073116E+03 -0.93758E-09 0.27851E-08 + 70 -0.2078073116E+03 -0.85168E-09 0.16311E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:20:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078073116E+03 ( -0.98956E+01/ion) + total orbital energy: -0.1675508247E+02 ( -0.34906E+00/electron) + hartree energy : 0.1160799851E+03 ( 0.24183E+01/electron) + exc-corr energy : -0.5074477518E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8987045919E+02 ( -0.42795E+01/ion) + + kinetic (planewave) : 0.1449400527E+03 ( 0.30196E+01/electron) + V_local (planewave) : -0.3254935834E+03 ( -0.67811E+01/electron) + V_nl (planewave) : -0.2718531571E+01 ( -0.56636E-01/electron) + V_Coul (planewave) : 0.2321599701E+03 ( 0.48367E+01/electron) + V_xc. (planewave) : -0.6564299033E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115600085E+01 + + orbital energies: + 0.1495475E+00 ( 4.069eV) + 0.1267185E+00 ( 3.448eV) + 0.1216966E+00 ( 3.312eV) + 0.1158604E+00 ( 3.153eV) + 0.1089057E+00 ( 2.963eV) + 0.9654152E-01 ( 2.627eV) + 0.9222316E-01 ( 2.510eV) + 0.9086258E-01 ( 2.473eV) + 0.8023466E-01 ( 2.183eV) + 0.7654952E-01 ( 2.083eV) + 0.6668759E-01 ( 1.815eV) + 0.4712045E-01 ( 1.282eV) + 0.3801085E-01 ( 1.034eV) + 0.3265581E-01 ( 0.889eV) + 0.2578004E-01 ( 0.702eV) + 0.1584291E-01 ( 0.431eV) + 0.9149560E-02 ( 0.249eV) + -0.9619973E-02 ( -0.262eV) + -0.1771982E-01 ( -0.482eV) + -0.3214428E-01 ( -0.875eV) + -0.5702483E-01 ( -1.552eV) + -0.5723095E-01 ( -1.557eV) + -0.6323925E-01 ( -1.721eV) + -0.8307640E-01 ( -2.261eV) + -0.9001765E-01 ( -2.450eV) + -0.9217857E-01 ( -2.508eV) + -0.1087893E+00 ( -2.960eV) + -0.1182821E+00 ( -3.219eV) + -0.1313088E+00 ( -3.573eV) + -0.1391516E+00 ( -3.787eV) + -0.1427290E+00 ( -3.884eV) + -0.1493534E+00 ( -4.064eV) + -0.1647049E+00 ( -4.482eV) + -0.1835159E+00 ( -4.994eV) + -0.2565513E+00 ( -6.981eV) + -0.2627262E+00 ( -7.149eV) + -0.5287524E+00 ( -14.388eV) + -0.5329930E+00 ( -14.504eV) + -0.5587433E+00 ( -15.204eV) + -0.5627259E+00 ( -15.313eV) + -0.5853434E+00 ( -15.928eV) + -0.5906200E+00 ( -16.072eV) + -0.6447643E+00 ( -17.545eV) + -0.6481076E+00 ( -17.636eV) + -0.6689890E+00 ( -18.204eV) + -0.6724912E+00 ( -18.300eV) + -0.7587879E+00 ( -20.648eV) + -0.7602465E+00 ( -20.688eV) + + Total PSPW energy : -0.2078073116E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09437 0.06013 -0.00867 ) + ( 0.08248 -0.01056 -0.07550 ) + ( -0.00187 -0.06840 -0.03288 ) + =================================================== + |S| = 0.17599E+00 + pressure = 0.170E-01 au + = 0.499E+01 Mbar + = 0.499E+03 GPa + = 0.493E+07 atm + + + dE/da = 0.08585 + dE/db = -0.01317 + dE/dc = -0.03262 + dE/dalpha = 1.11696 + dE/dbeta = 0.19976 + dE/dgamma = -0.74288 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544777E+01 + main loop : 0.601063E+02 + epilogue : 0.560310E-01 + total : 0.656101E+02 + cputime/step: 0.417405E+00 ( 144 evalulations, 61 linesearches) + + +Time spent doing total step + FFTs : 0.363916E+00 0.252719E-02 + dot products : 0.156057E+02 0.108373E+00 + geodesic : 0.967060E+01 0.671569E-01 + ffm_dgemm : 0.245367E+01 0.170394E-01 + fmf_dgemm : 0.709972E+01 0.493036E-01 + m_diagonalize : 0.706465E-01 0.490601E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.943506E+00 0.655213E-02 + local pseudopotentials : 0.889444E-02 0.617670E-04 + non-local pseudopotentials : 0.195389E+02 0.135687E+00 + hartree potentials : 0.284817E-01 0.197790E-03 + ion-ion interaction : 0.300802E+01 0.208890E-01 + structure factors : 0.435076E+00 0.302136E-02 + phase factors : 0.677109E-04 0.470214E-06 + masking and packing : 0.125290E+01 0.870069E-02 + queue fft : 0.130615E+02 0.907047E-01 + queue fft (serial) : 0.759565E+01 0.527476E-01 + queue fft (message passing): 0.472034E+01 0.327801E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:20:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -207.80731158 -1.4D-03 0.09437 0.02074 0.00030 0.00219 4355.7 + ok + + Restricting overall step due to large component. alpha= 0.59 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:20:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99926364227952 47.99999999999999 7.3635772048419312E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.021 -0.588 1.780 > + a2=< -0.345 13.967 0.240 > + a3=< -1.442 0.153 14.652 > + reciprocal: b1=< 0.768 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.094 -0.010 0.420 > + lattice: a= 8.237 b= 13.973 c= 14.724 + alpha= 88.288 beta= 83.168 gamma= 95.259 + omega= 1674.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3858 waves 3858 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3858 waves 3858 per task) + ewald summation: cut radius= 2.62 and 8 + madelung= 1.56893968 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:20:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077777039E+03 -0.69166E-04 0.36390E-02 + 20 -0.2077781959E+03 -0.29261E-04 0.22159E-03 + 30 -0.2077782982E+03 -0.31471E-05 0.25424E-04 + 40 -0.2077783194E+03 -0.16959E-05 0.34084E-05 + 50 -0.2077783308E+03 -0.80114E-06 0.17241E-05 + 60 -0.2077783361E+03 -0.36972E-06 0.85509E-06 + 70 -0.2077783385E+03 -0.14644E-06 0.32345E-06 + 80 -0.2077783393E+03 -0.40052E-07 0.61672E-07 + 90 -0.2077783395E+03 -0.97708E-08 0.16580E-07 + 100 -0.2077783395E+03 -0.38685E-08 0.67470E-08 + 110 -0.2077783395E+03 -0.11719E-08 0.30300E-08 + 120 -0.2077783395E+03 -0.93780E-09 0.64523E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:22:30 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077783395E+03 ( -0.98942E+01/ion) + total orbital energy: -0.1656593177E+02 ( -0.34512E+00/electron) + hartree energy : 0.1162799177E+03 ( 0.24225E+01/electron) + exc-corr energy : -0.5076865213E+02 ( -0.10577E+01/electron) + ion-ion energy : -0.8983565622E+02 ( -0.42779E+01/ion) + + kinetic (planewave) : 0.1449947778E+03 ( 0.30207E+01/electron) + V_local (planewave) : -0.3257717998E+03 ( -0.67869E+01/electron) + V_nl (planewave) : -0.2676926882E+01 ( -0.55769E-01/electron) + V_Coul (planewave) : 0.2325598354E+03 ( 0.48450E+01/electron) + V_xc. (planewave) : -0.6567181826E+02 ( -0.13682E+01/electron) + Virial Coefficient : -0.1114251920E+01 + + orbital energies: + 0.1533397E+00 ( 4.173eV) + 0.1292231E+00 ( 3.516eV) + 0.1258064E+00 ( 3.423eV) + 0.1178823E+00 ( 3.208eV) + 0.1103611E+00 ( 3.003eV) + 0.9955695E-01 ( 2.709eV) + 0.9364746E-01 ( 2.548eV) + 0.9239586E-01 ( 2.514eV) + 0.8223711E-01 ( 2.238eV) + 0.7847504E-01 ( 2.135eV) + 0.6656947E-01 ( 1.811eV) + 0.4710943E-01 ( 1.282eV) + 0.4050908E-01 ( 1.102eV) + 0.3488564E-01 ( 0.949eV) + 0.2677281E-01 ( 0.729eV) + 0.1696953E-01 ( 0.462eV) + 0.9615073E-02 ( 0.262eV) + -0.8049268E-02 ( -0.219eV) + -0.1540393E-01 ( -0.419eV) + -0.2971515E-01 ( -0.809eV) + -0.5624904E-01 ( -1.531eV) + -0.5971038E-01 ( -1.625eV) + -0.6108989E-01 ( -1.662eV) + -0.8207595E-01 ( -2.233eV) + -0.8753650E-01 ( -2.382eV) + -0.8978491E-01 ( -2.443eV) + -0.1070691E+00 ( -2.914eV) + -0.1152230E+00 ( -3.135eV) + -0.1288527E+00 ( -3.506eV) + -0.1362642E+00 ( -3.708eV) + -0.1398326E+00 ( -3.805eV) + -0.1460314E+00 ( -3.974eV) + -0.1612260E+00 ( -4.387eV) + -0.1805771E+00 ( -4.914eV) + -0.2533409E+00 ( -6.894eV) + -0.2596214E+00 ( -7.065eV) + -0.5291181E+00 ( -14.398eV) + -0.5331656E+00 ( -14.508eV) + -0.5553383E+00 ( -15.112eV) + -0.5593921E+00 ( -15.222eV) + -0.5870960E+00 ( -15.976eV) + -0.5922147E+00 ( -16.115eV) + -0.6419013E+00 ( -17.467eV) + -0.6454591E+00 ( -17.564eV) + -0.6652942E+00 ( -18.104eV) + -0.6688148E+00 ( -18.200eV) + -0.7556872E+00 ( -20.563eV) + -0.7571870E+00 ( -20.604eV) + + Total PSPW energy : -0.2077783395E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545629E+01 + main loop : 0.937908E+02 + epilogue : 0.591171E-01 + total : 0.993062E+02 + cputime/step: 0.366370E+00 ( 256 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.558043E+00 0.217986E-02 + dot products : 0.268509E+02 0.104886E+00 + geodesic : 0.187971E+02 0.734261E-01 + ffm_dgemm : 0.464038E+01 0.181265E-01 + fmf_dgemm : 0.134330E+02 0.524727E-01 + m_diagonalize : 0.127470E+00 0.497931E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167670E+01 0.654959E-02 + local pseudopotentials : 0.119495E-02 0.466779E-05 + non-local pseudopotentials : 0.326537E+02 0.127554E+00 + hartree potentials : 0.511453E-01 0.199786E-03 + ion-ion interaction : 0.354342E+01 0.138415E-01 + structure factors : 0.693610E+00 0.270941E-02 + phase factors : 0.677109E-04 0.264496E-06 + masking and packing : 0.222978E+01 0.871010E-02 + queue fft : 0.234232E+02 0.914967E-01 + queue fft (serial) : 0.135491E+02 0.529263E-01 + queue fft (message passing): 0.849685E+01 0.331908E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:22:30 2011 <<< + Line search: + step= 0.59 grad=-2.3D-02 hess= 1.2D-01 energy= -207.778340 mode=bracket + new step= 0.10 predicted energy= -207.808432 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:22:30 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980438983008 48.00000000000000 1.9561016992497571E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.109 -0.579 1.780 > + a2=< -0.341 13.949 0.235 > + a3=< -1.443 0.148 14.604 > + reciprocal: b1=< 0.760 0.017 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.322 b= 13.955 c= 14.676 + alpha= 88.321 beta= 83.322 gamma= 95.152 + omega= 1684.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3879 waves 3879 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3879 waves 3879 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57795818 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:22:36 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2077954694E+03 -0.47015E-04 0.27210E-02 + 20 -0.2077957787E+03 -0.19037E-04 0.12516E-03 + 30 -0.2077958473E+03 -0.20861E-05 0.18147E-04 + 40 -0.2077958599E+03 -0.95837E-06 0.20035E-05 + 50 -0.2077958666E+03 -0.48699E-06 0.92262E-06 + 60 -0.2077958699E+03 -0.22251E-06 0.55450E-06 + 70 -0.2077958713E+03 -0.90483E-07 0.22435E-06 + 80 -0.2077958718E+03 -0.22933E-07 0.42152E-07 + 90 -0.2077958719E+03 -0.46515E-08 0.67871E-08 + 100 -0.2077958719E+03 -0.15367E-08 0.21888E-08 + 110 -0.2077958719E+03 -0.97862E-09 0.15990E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:24:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2077958719E+03 ( -0.98950E+01/ion) + total orbital energy: -0.1672383002E+02 ( -0.34841E+00/electron) + hartree energy : 0.1161047587E+03 ( 0.24188E+01/electron) + exc-corr energy : -0.5074726409E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8986584784E+02 ( -0.42793E+01/ion) + + kinetic (planewave) : 0.1449316041E+03 ( 0.30194E+01/electron) + V_local (planewave) : -0.3255163003E+03 ( -0.67816E+01/electron) + V_nl (planewave) : -0.2702822516E+01 ( -0.56309E-01/electron) + V_Coul (planewave) : 0.2322095175E+03 ( 0.48377E+01/electron) + V_xc. (planewave) : -0.6564582877E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115391188E+01 + + orbital energies: + 0.1503023E+00 ( 4.090eV) + 0.1269894E+00 ( 3.456eV) + 0.1224120E+00 ( 3.331eV) + 0.1161144E+00 ( 3.160eV) + 0.1091187E+00 ( 2.969eV) + 0.9726695E-01 ( 2.647eV) + 0.9242226E-01 ( 2.515eV) + 0.9106507E-01 ( 2.478eV) + 0.8054012E-01 ( 2.192eV) + 0.7681863E-01 ( 2.090eV) + 0.6670901E-01 ( 1.815eV) + 0.4708950E-01 ( 1.281eV) + 0.3834997E-01 ( 1.044eV) + 0.3287302E-01 ( 0.895eV) + 0.2591016E-01 ( 0.705eV) + 0.1612768E-01 ( 0.439eV) + 0.9130336E-02 ( 0.248eV) + -0.9320197E-02 ( -0.254eV) + -0.1730929E-01 ( -0.471eV) + -0.3164650E-01 ( -0.861eV) + -0.5710221E-01 ( -1.554eV) + -0.5743403E-01 ( -1.563eV) + -0.6282508E-01 ( -1.710eV) + -0.8280326E-01 ( -2.253eV) + -0.8952686E-01 ( -2.436eV) + -0.9175285E-01 ( -2.497eV) + -0.1084319E+00 ( -2.951eV) + -0.1177482E+00 ( -3.204eV) + -0.1307317E+00 ( -3.557eV) + -0.1386255E+00 ( -3.772eV) + -0.1420854E+00 ( -3.866eV) + -0.1487666E+00 ( -4.048eV) + -0.1640888E+00 ( -4.465eV) + -0.1829817E+00 ( -4.979eV) + -0.2560402E+00 ( -6.967eV) + -0.2622178E+00 ( -7.135eV) + -0.5289679E+00 ( -14.394eV) + -0.5331670E+00 ( -14.508eV) + -0.5582372E+00 ( -15.191eV) + -0.5622274E+00 ( -15.299eV) + -0.5857176E+00 ( -15.938eV) + -0.5909717E+00 ( -16.081eV) + -0.6443668E+00 ( -17.534eV) + -0.6477455E+00 ( -17.626eV) + -0.6683837E+00 ( -18.188eV) + -0.6718905E+00 ( -18.283eV) + -0.7582886E+00 ( -20.634eV) + -0.7597528E+00 ( -20.674eV) + + Total PSPW energy : -0.2077958719E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550009E+01 + main loop : 0.901341E+02 + epilogue : 0.565329E-01 + total : 0.956908E+02 + cputime/step: 0.377130E+00 ( 239 evalulations, 104 linesearches) + + +Time spent doing total step + FFTs : 0.525124E+00 0.219717E-02 + dot products : 0.264098E+02 0.110501E+00 + geodesic : 0.174975E+02 0.732115E-01 + ffm_dgemm : 0.465083E+01 0.194595E-01 + fmf_dgemm : 0.124628E+02 0.521455E-01 + m_diagonalize : 0.120632E+00 0.504736E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.156538E+01 0.654972E-02 + local pseudopotentials : 0.123692E-02 0.517538E-05 + non-local pseudopotentials : 0.313179E+02 0.131037E+00 + hartree potentials : 0.499015E-01 0.208793E-03 + ion-ion interaction : 0.324457E+01 0.135756E-01 + structure factors : 0.652919E+00 0.273188E-02 + phase factors : 0.827312E-04 0.346156E-06 + masking and packing : 0.228476E+01 0.955968E-02 + queue fft : 0.230522E+02 0.964529E-01 + queue fft (serial) : 0.128074E+02 0.535874E-01 + queue fft (message passing): 0.893999E+01 0.374058E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:24:06 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:24:06 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.121 -0.578 1.779 > + a2=< -0.341 13.946 0.235 > + a3=< -1.443 0.148 14.597 > + reciprocal: b1=< 0.759 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.334 b= 13.952 c= 14.669 + alpha= 88.326 beta= 83.344 gamma= 95.137 + omega= 1686.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57923744 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:24:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078056201E+03 -0.19100E-05 0.65516E-04 + 20 -0.2078056350E+03 -0.74701E-06 0.77365E-05 + 30 -0.2078056376E+03 -0.10132E-06 0.59038E-06 + 40 -0.2078056383E+03 -0.45790E-07 0.11152E-06 + 50 -0.2078056386E+03 -0.20056E-07 0.40975E-07 + 60 -0.2078056387E+03 -0.93877E-08 0.22237E-07 + 70 -0.2078056388E+03 -0.41566E-08 0.91243E-08 + 80 -0.2078056388E+03 -0.12204E-08 0.19775E-08 + 90 -0.2078056388E+03 -0.87127E-09 0.34768E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:25:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078056388E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1674742948E+02 ( -0.34890E+00/electron) + hartree energy : 0.1160872448E+03 ( 0.24185E+01/electron) + exc-corr energy : -0.5074562944E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8986934271E+02 ( -0.42795E+01/ion) + + kinetic (planewave) : 0.1449399472E+03 ( 0.30196E+01/electron) + V_local (planewave) : -0.3255024928E+03 ( -0.67813E+01/electron) + V_nl (planewave) : -0.2715365848E+01 ( -0.56570E-01/electron) + V_Coul (planewave) : 0.2321744895E+03 ( 0.48370E+01/electron) + V_xc. (planewave) : -0.6564400760E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115547368E+01 + + orbital energies: + 0.1497603E+00 ( 4.075eV) + 0.1267380E+00 ( 3.449eV) + 0.1217976E+00 ( 3.314eV) + 0.1159600E+00 ( 3.155eV) + 0.1089526E+00 ( 2.965eV) + 0.9663770E-01 ( 2.630eV) + 0.9227565E-01 ( 2.511eV) + 0.9092378E-01 ( 2.474eV) + 0.8030155E-01 ( 2.185eV) + 0.7663309E-01 ( 2.085eV) + 0.6667241E-01 ( 1.814eV) + 0.4710448E-01 ( 1.282eV) + 0.3811367E-01 ( 1.037eV) + 0.3271100E-01 ( 0.890eV) + 0.2582919E-01 ( 0.703eV) + 0.1595441E-01 ( 0.434eV) + 0.9173300E-02 ( 0.250eV) + -0.9533554E-02 ( -0.259eV) + -0.1760231E-01 ( -0.479eV) + -0.3201188E-01 ( -0.871eV) + -0.5716248E-01 ( -1.555eV) + -0.5717543E-01 ( -1.556eV) + -0.6318162E-01 ( -1.719eV) + -0.8302944E-01 ( -2.259eV) + -0.8991552E-01 ( -2.447eV) + -0.9210483E-01 ( -2.506eV) + -0.1087106E+00 ( -2.958eV) + -0.1181595E+00 ( -3.215eV) + -0.1311500E+00 ( -3.569eV) + -0.1389889E+00 ( -3.782eV) + -0.1425366E+00 ( -3.879eV) + -0.1491797E+00 ( -4.059eV) + -0.1645871E+00 ( -4.479eV) + -0.1834096E+00 ( -4.991eV) + -0.2564515E+00 ( -6.978eV) + -0.2626155E+00 ( -7.146eV) + -0.5288126E+00 ( -14.390eV) + -0.5330375E+00 ( -14.505eV) + -0.5586018E+00 ( -15.200eV) + -0.5625831E+00 ( -15.309eV) + -0.5854369E+00 ( -15.931eV) + -0.5907103E+00 ( -16.074eV) + -0.6446008E+00 ( -17.541eV) + -0.6479535E+00 ( -17.632eV) + -0.6688501E+00 ( -18.200eV) + -0.6723529E+00 ( -18.296eV) + -0.7586739E+00 ( -20.645eV) + -0.7601340E+00 ( -20.684eV) + + Total PSPW energy : -0.2078056388E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543560E+01 + main loop : 0.686551E+02 + epilogue : 0.556200E-01 + total : 0.741463E+02 + cputime/step: 0.359451E+00 ( 191 evalulations, 82 linesearches) + + +Time spent doing total step + FFTs : 0.418912E+00 0.219325E-02 + dot products : 0.194363E+02 0.101761E+00 + geodesic : 0.131095E+02 0.686363E-01 + ffm_dgemm : 0.328990E+01 0.172246E-01 + fmf_dgemm : 0.953608E+01 0.499271E-01 + m_diagonalize : 0.923798E-01 0.483664E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.125218E+01 0.655593E-02 + local pseudopotentials : 0.120401E-02 0.630374E-05 + non-local pseudopotentials : 0.240996E+02 0.126176E+00 + hartree potentials : 0.381019E-01 0.199486E-03 + ion-ion interaction : 0.265462E+01 0.138985E-01 + structure factors : 0.519320E+00 0.271895E-02 + phase factors : 0.669956E-04 0.350762E-06 + masking and packing : 0.161631E+01 0.846237E-02 + queue fft : 0.172328E+02 0.902242E-01 + queue fft (serial) : 0.100859E+02 0.528059E-01 + queue fft (message passing): 0.617469E+01 0.323282E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:25:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:25:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998474440910 47.99999999999999 1.5255590895435489E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.130 -0.577 1.779 > + a2=< -0.340 13.944 0.234 > + a3=< -1.443 0.147 14.592 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.342 b= 13.950 c= 14.664 + alpha= 88.329 beta= 83.358 gamma= 95.126 + omega= 1687.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.66 and 8 + madelung= 1.58008671 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:25:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078056441E+03 -0.43298E-06 0.26522E-04 + 20 -0.2078056467E+03 -0.18595E-06 0.89190E-06 + 30 -0.2078056475E+03 -0.26361E-07 0.23424E-06 + 40 -0.2078056477E+03 -0.14537E-07 0.23810E-07 + 50 -0.2078056478E+03 -0.73535E-08 0.19992E-07 + 60 -0.2078056478E+03 -0.25878E-08 0.70700E-08 + 70 -0.2078056478E+03 -0.95436E-09 0.24544E-08 + 80 -0.2078056478E+03 -0.82650E-09 0.13388E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:26:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078056478E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1676337896E+02 ( -0.34924E+00/electron) + hartree energy : 0.1160685296E+03 ( 0.24181E+01/electron) + exc-corr energy : -0.5074320008E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8987155149E+02 ( -0.42796E+01/ion) + + kinetic (planewave) : 0.1449299986E+03 ( 0.30194E+01/electron) + V_local (planewave) : -0.3254738933E+03 ( -0.67807E+01/electron) + V_nl (planewave) : -0.2715531059E+01 ( -0.56574E-01/electron) + V_Coul (planewave) : 0.2321370591E+03 ( 0.48362E+01/electron) + V_xc. (planewave) : -0.6564101224E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115665350E+01 + + orbital energies: + 0.1494157E+00 ( 4.066eV) + 0.1266476E+00 ( 3.446eV) + 0.1215660E+00 ( 3.308eV) + 0.1157817E+00 ( 3.151eV) + 0.1088220E+00 ( 2.961eV) + 0.9640364E-01 ( 2.623eV) + 0.9217602E-01 ( 2.508eV) + 0.9076546E-01 ( 2.470eV) + 0.8014432E-01 ( 2.181eV) + 0.7645275E-01 ( 2.080eV) + 0.6670470E-01 ( 1.815eV) + 0.4710117E-01 ( 1.282eV) + 0.3790603E-01 ( 1.031eV) + 0.3258109E-01 ( 0.887eV) + 0.2570912E-01 ( 0.700eV) + 0.1580199E-01 ( 0.430eV) + 0.9119218E-02 ( 0.248eV) + -0.9675554E-02 ( -0.263eV) + -0.1782142E-01 ( -0.485eV) + -0.3224285E-01 ( -0.877eV) + -0.5692369E-01 ( -1.549eV) + -0.5725645E-01 ( -1.558eV) + -0.6334663E-01 ( -1.724eV) + -0.8313365E-01 ( -2.262eV) + -0.9008250E-01 ( -2.451eV) + -0.9227743E-01 ( -2.511eV) + -0.1088742E+00 ( -2.963eV) + -0.1183967E+00 ( -3.222eV) + -0.1313823E+00 ( -3.575eV) + -0.1392529E+00 ( -3.789eV) + -0.1428204E+00 ( -3.886eV) + -0.1494601E+00 ( -4.067eV) + -0.1648011E+00 ( -4.485eV) + -0.1836000E+00 ( -4.996eV) + -0.2566814E+00 ( -6.985eV) + -0.2628526E+00 ( -7.153eV) + -0.5288205E+00 ( -14.390eV) + -0.5330690E+00 ( -14.506eV) + -0.5588938E+00 ( -15.208eV) + -0.5628744E+00 ( -15.317eV) + -0.5853387E+00 ( -15.928eV) + -0.5906222E+00 ( -16.072eV) + -0.6449133E+00 ( -17.549eV) + -0.6482443E+00 ( -17.640eV) + -0.6691575E+00 ( -18.209eV) + -0.6726577E+00 ( -18.304eV) + -0.7589296E+00 ( -20.652eV) + -0.7603852E+00 ( -20.691eV) + + Total PSPW energy : -0.2078056478E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546494E+01 + main loop : 0.585270E+02 + epilogue : 0.560601E-01 + total : 0.640480E+02 + cputime/step: 0.356872E+00 ( 164 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.360693E+00 0.219934E-02 + dot products : 0.162722E+02 0.992210E-01 + geodesic : 0.107997E+02 0.658518E-01 + ffm_dgemm : 0.286909E+01 0.174944E-01 + fmf_dgemm : 0.842619E+01 0.513792E-01 + m_diagonalize : 0.811632E-01 0.494897E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.107453E+01 0.655199E-02 + local pseudopotentials : 0.121188E-02 0.738952E-05 + non-local pseudopotentials : 0.206223E+02 0.125746E+00 + hartree potentials : 0.340691E-01 0.207738E-03 + ion-ion interaction : 0.235929E+01 0.143859E-01 + structure factors : 0.450486E+00 0.274687E-02 + phase factors : 0.708103E-04 0.431770E-06 + masking and packing : 0.141241E+01 0.861226E-02 + queue fft : 0.148026E+02 0.902599E-01 + queue fft (serial) : 0.869662E+01 0.530282E-01 + queue fft (message passing): 0.525955E+01 0.320705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:26:24 2011 <<< +warning: line search wanted E= -207.808432 found E= -207.795872 Giving up search, set alpha= 0.01 + + -------- + Step 32 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.40151431 6.91004156 4.80074183 + 2 Si 14.0000 4.93845483 6.60508910 11.80913928 + 3 Si 14.0000 1.29294629 11.55744412 4.88227078 + 4 Si 14.0000 5.04702285 1.95768655 11.72761033 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.33612022 11.47957900 15.68041498 + 7 Mg 12.0000 4.00384892 2.03555167 0.92946613 + 8 O 8.0000 1.16358733 11.53838860 2.26656885 + 9 O 8.0000 5.17638181 1.97674206 14.34331227 + 10 O 8.0000 5.27225855 8.92101509 3.04034454 + 11 O 8.0000 1.06771059 4.59411557 13.56953657 + 12 O 8.0000 1.26809372 6.89239544 2.18641174 + 13 O 8.0000 5.07187541 6.62273523 14.42346937 + 14 O 8.0000 -0.65680183 12.99102496 5.33417314 + 15 O 8.0000 6.99677097 0.52410570 11.27570798 + 16 O 8.0000 3.41147819 12.45385755 6.23918921 + 17 O 8.0000 2.92849095 1.06127311 10.37069191 + 18 O 8.0000 1.24237666 9.25310830 5.67461288 + 19 O 8.0000 5.09759248 4.26202236 10.93526823 + 20 H 1.0000 5.31998992 8.94395489 4.39932809 + 21 H 1.0000 1.01997922 4.57117577 12.21055302 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.123 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.148 14.596 > + a= 8.336 b= 13.952 c= 14.668 + alpha= 88.327 beta= 83.347 gamma= 95.134 + omega= 1686.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:26:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996389677530 48.00000000000000 3.6103224701378167E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.123 -0.578 1.779 > + a2=< -0.340 13.945 0.235 > + a3=< -1.443 0.148 14.596 > + reciprocal: b1=< 0.758 0.017 0.075 > + b2=< 0.032 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.336 b= 13.952 c= 14.668 + alpha= 88.327 beta= 83.347 gamma= 95.134 + omega= 1686.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57945002 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:26:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078053547E+03 -0.26851E-06 0.14394E-04 + 20 -0.2078053564E+03 -0.12265E-06 0.64543E-06 + 30 -0.2078053569E+03 -0.16955E-07 0.14747E-06 + 40 -0.2078053570E+03 -0.92893E-08 0.15569E-07 + 50 -0.2078053571E+03 -0.42591E-08 0.11834E-07 + 60 -0.2078053571E+03 -0.15036E-08 0.39759E-08 + 70 -0.2078053571E+03 -0.97994E-09 0.64859E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:27:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078053571E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1675148282E+02 ( -0.34899E+00/electron) + hartree energy : 0.1160821903E+03 ( 0.24184E+01/electron) + exc-corr energy : -0.5074497680E+02 ( -0.10572E+01/electron) + ion-ion energy : -0.8986990398E+02 ( -0.42795E+01/ion) + + kinetic (planewave) : 0.1449365658E+03 ( 0.30195E+01/electron) + V_local (planewave) : -0.3254943745E+03 ( -0.67811E+01/electron) + V_nl (planewave) : -0.2714857926E+01 ( -0.56560E-01/electron) + V_Coul (planewave) : 0.2321643806E+03 ( 0.48368E+01/electron) + V_xc. (planewave) : -0.6564319678E+02 ( -0.13676E+01/electron) + Virial Coefficient : -0.1115578031E+01 + + orbital energies: + 0.1497044E+00 ( 4.074eV) + 0.1267020E+00 ( 3.448eV) + 0.1217388E+00 ( 3.313eV) + 0.1159200E+00 ( 3.154eV) + 0.1089124E+00 ( 2.964eV) + 0.9657473E-01 ( 2.628eV) + 0.9224078E-01 ( 2.510eV) + 0.9088256E-01 ( 2.473eV) + 0.8025564E-01 ( 2.184eV) + 0.7658752E-01 ( 2.084eV) + 0.6665105E-01 ( 1.814eV) + 0.4709291E-01 ( 1.281eV) + 0.3806107E-01 ( 1.036eV) + 0.3267801E-01 ( 0.889eV) + 0.2580121E-01 ( 0.702eV) + 0.1593495E-01 ( 0.434eV) + 0.9154368E-02 ( 0.249eV) + -0.9561115E-02 ( -0.260eV) + -0.1765455E-01 ( -0.480eV) + -0.3206092E-01 ( -0.872eV) + -0.5711643E-01 ( -1.554eV) + -0.5716313E-01 ( -1.556eV) + -0.6322391E-01 ( -1.720eV) + -0.8304993E-01 ( -2.260eV) + -0.8995947E-01 ( -2.448eV) + -0.9214599E-01 ( -2.507eV) + -0.1087536E+00 ( -2.959eV) + -0.1182233E+00 ( -3.217eV) + -0.1311996E+00 ( -3.570eV) + -0.1390422E+00 ( -3.784eV) + -0.1425839E+00 ( -3.880eV) + -0.1492341E+00 ( -4.061eV) + -0.1646567E+00 ( -4.481eV) + -0.1834687E+00 ( -4.992eV) + -0.2565230E+00 ( -6.980eV) + -0.2626841E+00 ( -7.148eV) + -0.5288328E+00 ( -14.390eV) + -0.5330618E+00 ( -14.505eV) + -0.5586763E+00 ( -15.202eV) + -0.5626570E+00 ( -15.311eV) + -0.5854237E+00 ( -15.930eV) + -0.5906996E+00 ( -16.074eV) + -0.6446668E+00 ( -17.542eV) + -0.6480158E+00 ( -17.634eV) + -0.6689231E+00 ( -18.202eV) + -0.6724250E+00 ( -18.298eV) + -0.7587440E+00 ( -20.647eV) + -0.7602032E+00 ( -20.686eV) + + Total PSPW energy : -0.2078053571E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09548 0.06055 -0.00854 ) + ( 0.08315 -0.01051 -0.07549 ) + ( -0.00138 -0.06828 -0.03289 ) + =================================================== + |S| = 0.17699E+00 + pressure = 0.174E-01 au + = 0.511E+01 Mbar + = 0.511E+03 GPa + = 0.504E+07 atm + + + dE/da = 0.08698 + dE/db = -0.01313 + dE/dc = -0.03265 + dE/dalpha = 1.11677 + dE/dbeta = 0.19785 + dE/dgamma = -0.74901 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547881E+01 + main loop : 0.633430E+02 + epilogue : 0.571570E-01 + total : 0.688789E+02 + cputime/step: 0.408664E+00 ( 155 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.390061E+00 0.251653E-02 + dot products : 0.163701E+02 0.105613E+00 + geodesic : 0.997577E+01 0.643598E-01 + ffm_dgemm : 0.265419E+01 0.171238E-01 + fmf_dgemm : 0.769841E+01 0.496672E-01 + m_diagonalize : 0.750394E-01 0.484125E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.101576E+01 0.655327E-02 + local pseudopotentials : 0.902796E-02 0.582449E-04 + non-local pseudopotentials : 0.208341E+02 0.134413E+00 + hartree potentials : 0.309875E-01 0.199919E-03 + ion-ion interaction : 0.300879E+01 0.194116E-01 + structure factors : 0.451067E+00 0.291011E-02 + phase factors : 0.660419E-04 0.426077E-06 + masking and packing : 0.133343E+01 0.860280E-02 + queue fft : 0.139883E+02 0.902471E-01 + queue fft (serial) : 0.818074E+01 0.527790E-01 + queue fft (message passing): 0.501388E+01 0.323476E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:27:33 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 32 -207.80535713 2.0D-03 0.09548 0.02086 0.00029 0.00211 4757.8 + ok + + Limiting step in negative mode 1 eval=-3.2D-01 grad= 9.7D-02 step=-9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:27:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981353505791 48.00000000000000 1.8646494208951481E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.079 -0.587 1.780 > + a2=< -0.345 13.963 0.239 > + a3=< -1.442 0.152 14.644 > + reciprocal: b1=< 0.762 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.420 > + lattice: a= 8.294 b= 13.969 c= 14.716 + alpha= 88.293 beta= 83.261 gamma= 95.229 + omega= 1684.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + ewald summation: cut radius= 2.64 and 8 + madelung= 1.57416920 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:27:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078058383E+03 -0.16923E-04 0.83847E-03 + 20 -0.2078059542E+03 -0.72377E-05 0.49165E-04 + 30 -0.2078059809E+03 -0.83515E-06 0.75386E-05 + 40 -0.2078059864E+03 -0.45149E-06 0.90533E-06 + 50 -0.2078059896E+03 -0.22066E-06 0.48253E-06 + 60 -0.2078059911E+03 -0.10275E-06 0.26081E-06 + 70 -0.2078059917E+03 -0.35390E-07 0.92451E-07 + 80 -0.2078059919E+03 -0.84231E-08 0.11499E-07 + 90 -0.2078059919E+03 -0.15177E-08 0.25598E-08 + 100 -0.2078059919E+03 -0.88586E-09 0.14266E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:29:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078059919E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1671864470E+02 ( -0.34831E+00/electron) + hartree energy : 0.1161916677E+03 ( 0.24207E+01/electron) + exc-corr energy : -0.5073883366E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8979104099E+02 ( -0.42758E+01/ion) + + kinetic (planewave) : 0.1448864257E+03 ( 0.30185E+01/electron) + V_local (planewave) : -0.3256557126E+03 ( -0.67845E+01/electron) + V_nl (planewave) : -0.2698498114E+01 ( -0.56219E-01/electron) + V_Coul (planewave) : 0.2323833355E+03 ( 0.48413E+01/electron) + V_xc. (planewave) : -0.6563419517E+02 ( -0.13674E+01/electron) + Virial Coefficient : -0.1115391381E+01 + + orbital energies: + 0.1505219E+00 ( 4.096eV) + 0.1266795E+00 ( 3.447eV) + 0.1226470E+00 ( 3.337eV) + 0.1159771E+00 ( 3.156eV) + 0.1087917E+00 ( 2.960eV) + 0.9750084E-01 ( 2.653eV) + 0.9202514E-01 ( 2.504eV) + 0.9079790E-01 ( 2.471eV) + 0.8056682E-01 ( 2.192eV) + 0.7678633E-01 ( 2.089eV) + 0.6609341E-01 ( 1.799eV) + 0.4639587E-01 ( 1.263eV) + 0.3856117E-01 ( 1.049eV) + 0.3297896E-01 ( 0.897eV) + 0.2569401E-01 ( 0.699eV) + 0.1587326E-01 ( 0.432eV) + 0.8833088E-02 ( 0.240eV) + -0.9341479E-02 ( -0.254eV) + -0.1724131E-01 ( -0.469eV) + -0.3152860E-01 ( -0.858eV) + -0.5744967E-01 ( -1.563eV) + -0.5886268E-01 ( -1.602eV) + -0.6272137E-01 ( -1.707eV) + -0.8300624E-01 ( -2.259eV) + -0.8927438E-01 ( -2.429eV) + -0.9141535E-01 ( -2.488eV) + -0.1084114E+00 ( -2.950eV) + -0.1172002E+00 ( -3.189eV) + -0.1305667E+00 ( -3.553eV) + -0.1382788E+00 ( -3.763eV) + -0.1416462E+00 ( -3.854eV) + -0.1480842E+00 ( -4.030eV) + -0.1634071E+00 ( -4.447eV) + -0.1824701E+00 ( -4.965eV) + -0.2558494E+00 ( -6.962eV) + -0.2619971E+00 ( -7.129eV) + -0.5296171E+00 ( -14.412eV) + -0.5337189E+00 ( -14.523eV) + -0.5575841E+00 ( -15.173eV) + -0.5615643E+00 ( -15.281eV) + -0.5867377E+00 ( -15.966eV) + -0.5918998E+00 ( -16.107eV) + -0.6437063E+00 ( -17.516eV) + -0.6471321E+00 ( -17.609eV) + -0.6675102E+00 ( -18.164eV) + -0.6710167E+00 ( -18.259eV) + -0.7576747E+00 ( -20.618eV) + -0.7591322E+00 ( -20.657eV) + + Total PSPW energy : -0.2078059919E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546242E+01 + main loop : 0.850613E+02 + epilogue : 0.564811E-01 + total : 0.905802E+02 + cputime/step: 0.388408E+00 ( 219 evalulations, 94 linesearches) + + +Time spent doing total step + FFTs : 0.482479E+00 0.220310E-02 + dot products : 0.255271E+02 0.116562E+00 + geodesic : 0.163569E+02 0.746890E-01 + ffm_dgemm : 0.458127E+01 0.209190E-01 + fmf_dgemm : 0.116682E+02 0.532797E-01 + m_diagonalize : 0.110898E+00 0.506385E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.143424E+01 0.654906E-02 + local pseudopotentials : 0.122190E-02 0.557943E-05 + non-local pseudopotentials : 0.295554E+02 0.134956E+00 + hartree potentials : 0.486059E-01 0.221945E-03 + ion-ion interaction : 0.294773E+01 0.134600E-01 + structure factors : 0.600432E+00 0.274170E-02 + phase factors : 0.669956E-04 0.305916E-06 + masking and packing : 0.229008E+01 0.104570E-01 + queue fft : 0.222041E+02 0.101389E+00 + queue fft (serial) : 0.119114E+02 0.543899E-01 + queue fft (message passing): 0.902763E+01 0.412221E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:29:04 2011 <<< + Line search: + step= 0.50 grad=-1.5D-02 hess= 2.8D-02 energy= -207.805992 mode=downhill + new step= 0.27 predicted energy= -207.807448 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:29:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991726245591 48.00000000000001 8.2737544090605297E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.099 -0.583 1.780 > + a2=< -0.343 13.955 0.237 > + a3=< -1.443 0.150 14.622 > + reciprocal: b1=< 0.761 0.017 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.421 > + lattice: a= 8.313 b= 13.961 c= 14.694 + alpha= 88.308 beta= 83.300 gamma= 95.186 + omega= 1685.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + ewald summation: cut radius= 2.65 and 8 + madelung= 1.57658372 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:29:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078030336E+03 -0.31821E-05 0.18072E-03 + 20 -0.2078030525E+03 -0.12371E-05 0.66813E-05 + 30 -0.2078030574E+03 -0.13642E-06 0.14948E-05 + 40 -0.2078030581E+03 -0.54945E-07 0.98275E-07 + 50 -0.2078030585E+03 -0.29855E-07 0.53761E-07 + 60 -0.2078030587E+03 -0.13630E-07 0.30860E-07 + 70 -0.2078030588E+03 -0.58987E-08 0.16156E-07 + 80 -0.2078030588E+03 -0.10849E-08 0.22846E-08 + 90 -0.2078030588E+03 -0.92847E-09 0.67142E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:30:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078030588E+03 ( -0.98954E+01/ion) + total orbital energy: -0.1673332223E+02 ( -0.34861E+00/electron) + hartree energy : 0.1161389282E+03 ( 0.24196E+01/electron) + exc-corr energy : -0.5074119554E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8982732158E+02 ( -0.42775E+01/ion) + + kinetic (planewave) : 0.1449038085E+03 ( 0.30188E+01/electron) + V_local (planewave) : -0.3255740352E+03 ( -0.67828E+01/electron) + V_nl (planewave) : -0.2703243249E+01 ( -0.56318E-01/electron) + V_Coul (planewave) : 0.2322778565E+03 ( 0.48391E+01/electron) + V_xc. (planewave) : -0.6563770876E+02 ( -0.13675E+01/electron) + Virial Coefficient : -0.1115478830E+01 + + orbital energies: + 0.1502078E+00 ( 4.087eV) + 0.1266649E+00 ( 3.447eV) + 0.1223321E+00 ( 3.329eV) + 0.1158938E+00 ( 3.154eV) + 0.1088084E+00 ( 2.961eV) + 0.9718508E-01 ( 2.645eV) + 0.9212282E-01 ( 2.507eV) + 0.9070483E-01 ( 2.468eV) + 0.8041970E-01 ( 2.188eV) + 0.7664873E-01 ( 2.086eV) + 0.6637157E-01 ( 1.806eV) + 0.4664774E-01 ( 1.269eV) + 0.3825010E-01 ( 1.041eV) + 0.3277186E-01 ( 0.892eV) + 0.2567414E-01 ( 0.699eV) + 0.1586472E-01 ( 0.432eV) + 0.8922990E-02 ( 0.243eV) + -0.9447246E-02 ( -0.257eV) + -0.1739382E-01 ( -0.473eV) + -0.3174371E-01 ( -0.864eV) + -0.5738757E-01 ( -1.562eV) + -0.5807183E-01 ( -1.580eV) + -0.6302419E-01 ( -1.715eV) + -0.8292444E-01 ( -2.257eV) + -0.8954701E-01 ( -2.437eV) + -0.9169623E-01 ( -2.495eV) + -0.1084991E+00 ( -2.952eV) + -0.1176607E+00 ( -3.202eV) + -0.1306825E+00 ( -3.556eV) + -0.1384765E+00 ( -3.768eV) + -0.1419340E+00 ( -3.862eV) + -0.1484855E+00 ( -4.041eV) + -0.1639742E+00 ( -4.462eV) + -0.1828913E+00 ( -4.977eV) + -0.2561622E+00 ( -6.971eV) + -0.2623570E+00 ( -7.139eV) + -0.5293681E+00 ( -14.405eV) + -0.5335231E+00 ( -14.518eV) + -0.5581239E+00 ( -15.187eV) + -0.5621017E+00 ( -15.296eV) + -0.5862101E+00 ( -15.952eV) + -0.5914204E+00 ( -16.093eV) + -0.6440968E+00 ( -17.527eV) + -0.6474912E+00 ( -17.619eV) + -0.6681220E+00 ( -18.181eV) + -0.6716271E+00 ( -18.276eV) + -0.7581244E+00 ( -20.630eV) + -0.7595845E+00 ( -20.670eV) + + Total PSPW energy : -0.2078030588E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0000 ) au +|mu| = 0.0000 au, 0.0001 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545788E+01 + main loop : 0.664836E+02 + epilogue : 0.563660E-01 + total : 0.719979E+02 + cputime/step: 0.355527E+00 ( 187 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.412059E+00 0.220352E-02 + dot products : 0.186124E+02 0.995316E-01 + geodesic : 0.119395E+02 0.638476E-01 + ffm_dgemm : 0.325443E+01 0.174034E-01 + fmf_dgemm : 0.934814E+01 0.499901E-01 + m_diagonalize : 0.920813E-01 0.492413E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122367E+01 0.654367E-02 + local pseudopotentials : 0.124002E-02 0.663110E-05 + non-local pseudopotentials : 0.236452E+02 0.126445E+00 + hartree potentials : 0.381191E-01 0.203845E-03 + ion-ion interaction : 0.265369E+01 0.141908E-01 + structure factors : 0.516739E+00 0.276331E-02 + phase factors : 0.720024E-04 0.385040E-06 + masking and packing : 0.160183E+01 0.856591E-02 + queue fft : 0.169807E+02 0.908060E-01 + queue fft (serial) : 0.987870E+01 0.528273E-01 + queue fft (message passing): 0.614140E+01 0.328417E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:30:16 2011 <<< +warning: line search expected E= -207.807448 found E= -207.803059 Backtracking to alpha= 0.50 + + -------- + Step 33 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.38866512 6.91802678 4.81700528 + 2 Si 14.0000 4.90332354 6.61027063 11.84576324 + 3 Si 14.0000 1.27864393 11.57129830 4.89996238 + 4 Si 14.0000 5.01334473 1.95699911 11.76280614 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.31091295 11.49445063 15.73231226 + 7 Mg 12.0000 3.98107571 2.03384678 0.93045626 + 8 O 8.0000 1.15128239 11.55181369 2.27588886 + 9 O 8.0000 5.14070627 1.97648372 14.38687966 + 10 O 8.0000 5.23869275 8.92684811 3.04898805 + 11 O 8.0000 1.05329590 4.60144930 13.61378047 + 12 O 8.0000 1.25726241 6.89995807 2.19431090 + 13 O 8.0000 5.03472624 6.62833935 14.46845762 + 14 O 8.0000 -0.66150316 13.00888978 5.35487631 + 15 O 8.0000 6.95349181 0.51940763 11.30789221 + 16 O 8.0000 3.38477466 12.46676810 6.26015601 + 17 O 8.0000 2.90721399 1.06152931 10.40261251 + 18 O 8.0000 1.22894106 9.26434195 5.69435082 + 19 O 8.0000 5.06304759 4.26395546 10.96841770 + 20 H 1.0000 5.28548506 8.95004839 4.41233624 + 21 H 1.0000 1.00650359 4.57824903 12.25043228 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 8.079 -0.587 1.780 > + a2=< -0.345 13.963 0.239 > + a3=< -1.442 0.152 14.644 > + a= 8.294 b= 13.969 c= 14.716 + alpha= 88.293 beta= 83.261 gamma= 95.229 + omega= 1684.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.762 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.420 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:30:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991949553254 48.00000000000001 8.0504467455000395E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.079 -0.587 1.780 > + a2=< -0.345 13.963 0.239 > + a3=< -1.442 0.152 14.644 > + reciprocal: b1=< 0.762 0.018 0.075 > + b2=< 0.033 0.451 -0.001 > + b3=< -0.093 -0.009 0.420 > + lattice: a= 8.294 b= 13.969 c= 14.716 + alpha= 88.293 beta= 83.261 gamma= 95.229 + omega= 1684.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + ewald summation: cut radius= 2.64 and 8 + madelung= 1.57416920 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:30:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078059665E+03 -0.31845E-05 0.17881E-03 + 20 -0.2078059856E+03 -0.12450E-05 0.67376E-05 + 30 -0.2078059905E+03 -0.13712E-06 0.14980E-05 + 40 -0.2078059912E+03 -0.55968E-07 0.98421E-07 + 50 -0.2078059916E+03 -0.29784E-07 0.55041E-07 + 60 -0.2078059918E+03 -0.13847E-07 0.31909E-07 + 70 -0.2078059919E+03 -0.59448E-08 0.16076E-07 + 80 -0.2078059919E+03 -0.11204E-08 0.22596E-08 + 90 -0.2078059919E+03 -0.93380E-09 0.69370E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:31:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078059919E+03 ( -0.98955E+01/ion) + total orbital energy: -0.1671867514E+02 ( -0.34831E+00/electron) + hartree energy : 0.1161916355E+03 ( 0.24207E+01/electron) + exc-corr energy : -0.5073882813E+02 ( -0.10571E+01/electron) + ion-ion energy : -0.8979104099E+02 ( -0.42758E+01/ion) + + kinetic (planewave) : 0.1448863941E+03 ( 0.30185E+01/electron) + V_local (planewave) : -0.3256556656E+03 ( -0.67845E+01/electron) + V_nl (planewave) : -0.2698486804E+01 ( -0.56218E-01/electron) + V_Coul (planewave) : 0.2323832709E+03 ( 0.48413E+01/electron) + V_xc. (planewave) : -0.6563418781E+02 ( -0.13674E+01/electron) + Virial Coefficient : -0.1115391616E+01 + + orbital energies: + 0.1505213E+00 ( 4.096eV) + 0.1266775E+00 ( 3.447eV) + 0.1226473E+00 ( 3.337eV) + 0.1159766E+00 ( 3.156eV) + 0.1087921E+00 ( 2.960eV) + 0.9750102E-01 ( 2.653eV) + 0.9202379E-01 ( 2.504eV) + 0.9079814E-01 ( 2.471eV) + 0.8056614E-01 ( 2.192eV) + 0.7678691E-01 ( 2.089eV) + 0.6609463E-01 ( 1.799eV) + 0.4639520E-01 ( 1.262eV) + 0.3856186E-01 ( 1.049eV) + 0.3297911E-01 ( 0.897eV) + 0.2569285E-01 ( 0.699eV) + 0.1587394E-01 ( 0.432eV) + 0.8832106E-02 ( 0.240eV) + -0.9340837E-02 ( -0.254eV) + -0.1724137E-01 ( -0.469eV) + -0.3152853E-01 ( -0.858eV) + -0.5745022E-01 ( -1.563eV) + -0.5886329E-01 ( -1.602eV) + -0.6272227E-01 ( -1.707eV) + -0.8300751E-01 ( -2.259eV) + -0.8927478E-01 ( -2.429eV) + -0.9141696E-01 ( -2.488eV) + -0.1084120E+00 ( -2.950eV) + -0.1172010E+00 ( -3.189eV) + -0.1305664E+00 ( -3.553eV) + -0.1382791E+00 ( -3.763eV) + -0.1416461E+00 ( -3.854eV) + -0.1480845E+00 ( -4.030eV) + -0.1634077E+00 ( -4.447eV) + -0.1824706E+00 ( -4.965eV) + -0.2558495E+00 ( -6.962eV) + -0.2619973E+00 ( -7.129eV) + -0.5296175E+00 ( -14.412eV) + -0.5337191E+00 ( -14.523eV) + -0.5575839E+00 ( -15.173eV) + -0.5615642E+00 ( -15.281eV) + -0.5867383E+00 ( -15.966eV) + -0.5919004E+00 ( -16.107eV) + -0.6437063E+00 ( -17.516eV) + -0.6471321E+00 ( -17.609eV) + -0.6675114E+00 ( -18.164eV) + -0.6710178E+00 ( -18.259eV) + -0.7576749E+00 ( -20.618eV) + -0.7591324E+00 ( -20.657eV) + + Total PSPW energy : -0.2078059919E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0000, 0.0000, 0.0001 ) au +|mu| = 0.0001 au, 0.0002 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0000, 0.0000, 0.0001 ) au +|mu| = 0.0001 au, 0.0002 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09141 0.06048 -0.00701 ) + ( 0.08399 -0.00924 -0.07484 ) + ( 0.00141 -0.06758 -0.02761 ) + =================================================== + |S| = 0.17359E+00 + pressure = 0.182E-01 au + = 0.535E+01 Mbar + = 0.535E+03 GPa + = 0.528E+07 atm + + + dE/da = 0.08340 + dE/db = -0.01188 + dE/dc = -0.02756 + dE/dalpha = 1.10962 + dE/dbeta = 0.16830 + dE/dgamma = -0.75079 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547864E+01 + main loop : 0.750331E+02 + epilogue : 0.585618E-01 + total : 0.805703E+02 + cputime/step: 0.401246E+00 ( 187 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.464174E+00 0.248222E-02 + dot products : 0.198076E+02 0.105923E+00 + geodesic : 0.121267E+02 0.648487E-01 + ffm_dgemm : 0.325977E+01 0.174319E-01 + fmf_dgemm : 0.935544E+01 0.500291E-01 + m_diagonalize : 0.929751E-01 0.497193E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.122601E+01 0.655622E-02 + local pseudopotentials : 0.925279E-02 0.494801E-04 + non-local pseudopotentials : 0.249129E+02 0.133224E+00 + hartree potentials : 0.381603E-01 0.204066E-03 + ion-ion interaction : 0.359852E+01 0.192434E-01 + structure factors : 0.552165E+00 0.295275E-02 + phase factors : 0.679493E-04 0.363365E-06 + masking and packing : 0.163856E+01 0.876236E-02 + queue fft : 0.170372E+02 0.911080E-01 + queue fft (serial) : 0.989769E+01 0.529288E-01 + queue fft (message passing): 0.617498E+01 0.330213E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:31:36 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 33 -207.80599192 -6.3D-04 0.09141 0.02046 0.00809 0.04807 5000.9 + + + Limiting step in negative mode 1 eval=-5.3D-01 grad= 8.9D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.88 + Restricting overall step due to uphill motion. alpha= 0.80 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:31:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99956381837951 48.00000000000001 4.3618162048630893E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 8.002 -0.612 1.779 > + a2=< -0.353 13.996 0.248 > + a3=< -1.442 0.163 14.809 > + reciprocal: b1=< 0.770 0.018 0.075 > + b2=< 0.035 0.450 -0.002 > + b3=< -0.093 -0.010 0.415 > + lattice: a= 8.221 b= 14.003 c= 14.880 + alpha= 88.226 beta= 83.095 gamma= 95.461 + omega= 1691.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3902 waves 3902 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3902 waves 3902 per task) + ewald summation: cut radius= 2.62 and 8 + madelung= 1.56235195 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:31:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078554528E+03 -0.90262E-04 0.45934E-02 + 20 -0.2078560104E+03 -0.34240E-04 0.20371E-03 + 30 -0.2078561416E+03 -0.44696E-05 0.37737E-04 + 40 -0.2078561716E+03 -0.25357E-05 0.58066E-05 + 50 -0.2078561907E+03 -0.14428E-05 0.37145E-05 + 60 -0.2078562005E+03 -0.64705E-06 0.18947E-05 + 70 -0.2078562048E+03 -0.26808E-06 0.59936E-06 + 80 -0.2078562060E+03 -0.45864E-07 0.76122E-07 + 90 -0.2078562062E+03 -0.84799E-08 0.13061E-07 + 100 -0.2078562063E+03 -0.20884E-08 0.28166E-08 + 110 -0.2078562063E+03 -0.99077E-09 0.34775E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:33:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078562063E+03 ( -0.98979E+01/ion) + total orbital energy: -0.1680038965E+02 ( -0.35001E+00/electron) + hartree energy : 0.1164959838E+03 ( 0.24270E+01/electron) + exc-corr energy : -0.5069114461E+02 ( -0.10561E+01/electron) + ion-ion energy : -0.8943888131E+02 ( -0.42590E+01/ion) + + kinetic (planewave) : 0.1446557581E+03 ( 0.30137E+01/electron) + V_local (planewave) : -0.3261991891E+03 ( -0.67958E+01/electron) + V_nl (planewave) : -0.2678733221E+01 ( -0.55807E-01/electron) + V_Coul (planewave) : 0.2329919676E+03 ( 0.48540E+01/electron) + V_xc. (planewave) : -0.6557019309E+02 ( -0.13660E+01/electron) + Virial Coefficient : -0.1116140483E+01 + + orbital energies: + 0.1499642E+00 ( 4.081eV) + 0.1257260E+00 ( 3.421eV) + 0.1231949E+00 ( 3.352eV) + 0.1132148E+00 ( 3.081eV) + 0.1066606E+00 ( 2.902eV) + 0.9606865E-01 ( 2.614eV) + 0.9019120E-01 ( 2.454eV) + 0.8865516E-01 ( 2.412eV) + 0.7915894E-01 ( 2.154eV) + 0.7508992E-01 ( 2.043eV) + 0.6169618E-01 ( 1.679eV) + 0.4340882E-01 ( 1.181eV) + 0.3780924E-01 ( 1.029eV) + 0.3347175E-01 ( 0.911eV) + 0.2327892E-01 ( 0.633eV) + 0.1392444E-01 ( 0.379eV) + 0.6797894E-02 ( 0.185eV) + -0.1036950E-01 ( -0.282eV) + -0.1845000E-01 ( -0.502eV) + -0.3233264E-01 ( -0.880eV) + -0.5832946E-01 ( -1.587eV) + -0.6340959E-01 ( -1.725eV) + -0.6348692E-01 ( -1.728eV) + -0.8430416E-01 ( -2.294eV) + -0.8956679E-01 ( -2.437eV) + -0.9096450E-01 ( -2.475eV) + -0.1096968E+00 ( -2.985eV) + -0.1171072E+00 ( -3.187eV) + -0.1309575E+00 ( -3.564eV) + -0.1376435E+00 ( -3.745eV) + -0.1413404E+00 ( -3.846eV) + -0.1468486E+00 ( -3.996eV) + -0.1634849E+00 ( -4.449eV) + -0.1826576E+00 ( -4.970eV) + -0.2559467E+00 ( -6.965eV) + -0.2619579E+00 ( -7.128eV) + -0.5326274E+00 ( -14.494eV) + -0.5363481E+00 ( -14.595eV) + -0.5561263E+00 ( -15.133eV) + -0.5600245E+00 ( -15.239eV) + -0.5908215E+00 ( -16.077eV) + -0.5956055E+00 ( -16.207eV) + -0.6421293E+00 ( -17.473eV) + -0.6456863E+00 ( -17.570eV) + -0.6656265E+00 ( -18.113eV) + -0.6691236E+00 ( -18.208eV) + -0.7570651E+00 ( -20.601eV) + -0.7584677E+00 ( -20.639eV) + + Total PSPW energy : -0.2078562063E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0001, 0.0001, 0.0003 ) au +|mu| = 0.0003 au, 0.0008 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0001, 0.0001, 0.0003 ) au +|mu| = 0.0003 au, 0.0008 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548615E+01 + main loop : 0.901808E+02 + epilogue : 0.567150E-01 + total : 0.957237E+02 + cputime/step: 0.366589E+00 ( 246 evalulations, 106 linesearches) + + +Time spent doing total step + FFTs : 0.535565E+00 0.217709E-02 + dot products : 0.259318E+02 0.105414E+00 + geodesic : 0.180256E+02 0.732747E-01 + ffm_dgemm : 0.435555E+01 0.177055E-01 + fmf_dgemm : 0.127625E+02 0.518800E-01 + m_diagonalize : 0.120075E+00 0.488111E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.161062E+01 0.654723E-02 + local pseudopotentials : 0.120091E-02 0.488177E-05 + non-local pseudopotentials : 0.315509E+02 0.128256E+00 + hartree potentials : 0.515070E-01 0.209378E-03 + ion-ion interaction : 0.324090E+01 0.131744E-01 + structure factors : 0.661671E+00 0.268972E-02 + phase factors : 0.801086E-04 0.325645E-06 + masking and packing : 0.211304E+01 0.858959E-02 + queue fft : 0.221846E+02 0.901811E-01 + queue fft (serial) : 0.129780E+02 0.527561E-01 + queue fft (message passing): 0.793754E+01 0.322664E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:33:12 2011 <<< + Line search: + step= 0.80 grad=-2.0D-02 hess=-5.4D-02 energy= -207.856206 mode=negative + new step= 1.59 predicted energy= -207.975165 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:33:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99959160163097 47.99999999999999 4.0839836902506477E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.926 -0.637 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.975 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.148 b= 14.036 c= 15.045 + alpha= 88.160 beta= 82.928 gamma= 95.696 + omega= 1697.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55006201 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:33:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078948934E+03 -0.85311E-04 0.45140E-02 + 20 -0.2078953970E+03 -0.32172E-04 0.16010E-03 + 30 -0.2078955240E+03 -0.42785E-05 0.34044E-04 + 40 -0.2078955519E+03 -0.22821E-05 0.54384E-05 + 50 -0.2078955676E+03 -0.11160E-05 0.38940E-05 + 60 -0.2078955757E+03 -0.58966E-06 0.14136E-05 + 70 -0.2078955795E+03 -0.20901E-06 0.54209E-06 + 80 -0.2078955804E+03 -0.31489E-07 0.53523E-07 + 90 -0.2078955805E+03 -0.61602E-08 0.91945E-08 + 100 -0.2078955806E+03 -0.18517E-08 0.33427E-08 + 110 -0.2078955806E+03 -0.12025E-08 0.16581E-08 + 120 -0.2078955806E+03 -0.27214E-08 0.32515E-08 + - 10 steepest descent iterations performed + 130 -0.2078955806E+03 -0.26199E-08 0.15926E-08 + 140 -0.2078955807E+03 -0.15699E-07 0.24963E-07 + - 10 steepest descent iterations performed + 150 -0.2078955808E+03 -0.10173E-07 0.90249E-08 + 160 -0.2078955809E+03 -0.14883E-07 0.25137E-07 + - 10 steepest descent iterations performed + 170 -0.2078955811E+03 -0.19041E-07 0.20454E-07 + - 10 steepest descent iterations performed + 180 -0.2078955812E+03 -0.22676E-07 0.52874E-08 + - 10 steepest descent iterations performed + 190 -0.2078955814E+03 -0.17087E-07 0.36672E-08 + 200 -0.2078956751E+03 -0.50989E-05 0.30701E-04 + - 10 steepest descent iterations performed + 210 -0.2078957173E+03 -0.40585E-05 0.21882E-05 + 220 -0.2078959913E+03 -0.86830E-04 0.15462E-03 + - 10 steepest descent iterations performed + 230 -0.2078964959E+03 -0.15731E-04 0.25480E-04 + 240 -0.2078966867E+03 -0.41622E-04 0.28190E-04 + - 10 steepest descent iterations performed + 250 -0.2078968736E+03 -0.14055E-04 0.11283E-04 + 260 -0.2078972754E+03 -0.49970E-04 0.10075E-03 + - 10 steepest descent iterations performed + 270 -0.2078976590E+03 -0.15044E-04 0.27238E-04 + 280 -0.2078978096E+03 -0.19366E-04 0.16988E-04 + - 10 steepest descent iterations performed + 290 -0.2078979497E+03 -0.12298E-04 0.93009E-05 + 300 -0.2078981608E+03 -0.15893E-04 0.39735E-04 + - 10 steepest descent iterations performed + 310 -0.2078983234E+03 -0.73485E-05 0.13693E-04 + 320 -0.2078983848E+03 -0.68464E-05 0.59673E-05 + 330 -0.2078985760E+03 -0.96897E-05 0.43492E-04 + - 10 steepest descent iterations performed + 340 -0.2078986083E+03 -0.12009E-05 0.20089E-05 + 350 -0.2078986107E+03 -0.11845E-06 0.19156E-06 + 360 -0.2078986119E+03 -0.84698E-07 0.10546E-06 + 370 -0.2078986135E+03 -0.11133E-06 0.28778E-06 + - 10 steepest descent iterations performed + 380 -0.2078986139E+03 -0.18532E-07 0.22801E-07 + 390 -0.2078986140E+03 -0.10768E-07 0.21083E-07 + 400 -0.2078986141E+03 -0.99880E-08 0.11940E-07 + 410 -0.2078986142E+03 -0.51166E-08 0.72909E-08 + 420 -0.2078986142E+03 -0.23051E-08 0.31369E-08 + 430 -0.2078986142E+03 -0.83338E-09 0.81479E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:55 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078986142E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708844771E+02 ( -0.35601E+00/electron) + hartree energy : 0.1165946884E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063114756E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907516127E+02 ( -0.42417E+01/ion) + + kinetic (planewave) : 0.1443576891E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265268050E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2617877840E+01 ( -0.54539E-01/electron) + V_Coul (planewave) : 0.2331893767E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549083067E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118375736E+01 + + orbital energies: + 0.1444468E+00 ( 3.931eV) + 0.1240342E+00 ( 3.375eV) + 0.1199317E+00 ( 3.264eV) + 0.1052376E+00 ( 2.864eV) + 0.1019626E+00 ( 2.775eV) + 0.9483286E-01 ( 2.581eV) + 0.9054259E-01 ( 2.464eV) + 0.8377810E-01 ( 2.280eV) + 0.7624793E-01 ( 2.075eV) + 0.6994676E-01 ( 1.903eV) + 0.5502768E-01 ( 1.497eV) + 0.4015123E-01 ( 1.093eV) + 0.3762922E-01 ( 1.024eV) + 0.3528244E-01 ( 0.960eV) + 0.1697982E-01 ( 0.462eV) + 0.1172692E-01 ( 0.319eV) + 0.2213527E-02 ( 0.060eV) + -0.1369366E-01 ( -0.373eV) + -0.1568303E-01 ( -0.427eV) + -0.2908431E-01 ( -0.791eV) + -0.6294478E-01 ( -1.713eV) + -0.6720941E-01 ( -1.829eV) + -0.7206632E-01 ( -1.961eV) + -0.9102067E-01 ( -2.477eV) + -0.9336468E-01 ( -2.541eV) + -0.9692958E-01 ( -2.638eV) + -0.1155976E+00 ( -3.146eV) + -0.1208762E+00 ( -3.289eV) + -0.1333430E+00 ( -3.628eV) + -0.1383187E+00 ( -3.764eV) + -0.1435974E+00 ( -3.908eV) + -0.1473877E+00 ( -4.011eV) + -0.1667182E+00 ( -4.537eV) + -0.1861426E+00 ( -5.065eV) + -0.2543581E+00 ( -6.921eV) + -0.2623750E+00 ( -7.140eV) + -0.5414090E+00 ( -14.733eV) + -0.5443022E+00 ( -14.811eV) + -0.5469990E+00 ( -14.885eV) + -0.5546000E+00 ( -15.092eV) + -0.6004530E+00 ( -16.339eV) + -0.6050598E+00 ( -16.465eV) + -0.6446603E+00 ( -17.542eV) + -0.6501027E+00 ( -17.690eV) + -0.6676236E+00 ( -18.167eV) + -0.6723863E+00 ( -18.297eV) + -0.7555503E+00 ( -20.560eV) + -0.7603386E+00 ( -20.690eV) + + Total PSPW energy : -0.2078986142E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1586, 0.2692 ) au +|mu| = 0.3204 au, 0.8143 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1586, 0.2692 ) au +|mu| = 0.3204 au, 0.8143 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545892E+01 + main loop : 0.397484E+03 + epilogue : 0.557492E-01 + total : 0.402999E+03 + cputime/step: 0.358417E+00 ( 1109 evalulations, 426 linesearches) + + +Time spent doing total step + FFTs : 0.239728E+01 0.216166E-02 + dot products : 0.119549E+03 0.107799E+00 + geodesic : 0.684368E+02 0.617103E-01 + ffm_dgemm : 0.245476E+02 0.221349E-01 + fmf_dgemm : 0.509617E+02 0.459528E-01 + m_diagonalize : 0.475340E+00 0.428620E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.726653E+01 0.655233E-02 + local pseudopotentials : 0.119686E-02 0.107923E-05 + non-local pseudopotentials : 0.141605E+03 0.127688E+00 + hartree potentials : 0.199967E+00 0.180313E-03 + ion-ion interaction : 0.126536E+02 0.114099E-01 + structure factors : 0.275986E+01 0.248861E-02 + phase factors : 0.669956E-04 0.604108E-07 + masking and packing : 0.959311E+01 0.865023E-02 + queue fft : 0.101199E+03 0.912528E-01 + queue fft (serial) : 0.585475E+02 0.527930E-01 + queue fft (message passing): 0.369088E+02 0.332811E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:39:55 2011 <<< + + -------- + Step 34 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34296406 6.94461079 4.92148125 + 2 Si 14.0000 4.78007722 6.61944814 12.08756387 + 3 Si 14.0000 1.22724959 11.61972786 5.01022017 + 4 Si 14.0000 4.89579169 1.94433106 11.99882495 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22145699 11.54432087 16.07671450 + 7 Mg 12.0000 3.90158429 2.01973806 0.93233062 + 8 O 8.0000 1.10687300 11.59898075 2.32877700 + 9 O 8.0000 5.01616827 1.96507818 14.68026813 + 10 O 8.0000 5.12069283 8.93800291 3.09633888 + 11 O 8.0000 1.00234844 4.62605601 13.91270625 + 12 O 8.0000 1.21861726 6.92531141 2.24146920 + 13 O 8.0000 4.90442402 6.63874752 14.76757592 + 14 O 8.0000 -0.67971084 13.07589126 5.48606832 + 15 O 8.0000 6.80275211 0.48816767 11.52297680 + 16 O 8.0000 3.29011069 12.50755697 6.39045847 + 17 O 8.0000 2.83293059 1.05650195 10.61858665 + 18 O 8.0000 1.18086680 9.30318893 5.82073815 + 19 O 8.0000 4.94217448 4.26086999 11.18830698 + 20 H 1.0000 5.16419758 8.96203545 4.48960144 + 21 H 1.0000 0.95884370 4.60202348 12.51944368 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.926 -0.637 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.975 > + a= 8.148 b= 14.036 c= 15.045 + alpha= 88.160 beta= 82.928 gamma= 95.696 + omega= 1697.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:39:55 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.926 -0.637 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.975 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.148 b= 14.036 c= 15.045 + alpha= 88.160 beta= 82.928 gamma= 95.696 + omega= 1697.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55006201 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:39:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078986142E+03 -0.44639E-09 0.78101E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:39:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078986142E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708844978E+02 ( -0.35601E+00/electron) + hartree energy : 0.1165946862E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063114722E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907516127E+02 ( -0.42417E+01/ion) + + kinetic (planewave) : 0.1443576872E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265268018E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2617877412E+01 ( -0.54539E-01/electron) + V_Coul (planewave) : 0.2331893724E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549083023E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118375752E+01 + + orbital energies: + 0.1444467E+00 ( 3.931eV) + 0.1240342E+00 ( 3.375eV) + 0.1199318E+00 ( 3.264eV) + 0.1052374E+00 ( 2.864eV) + 0.1019626E+00 ( 2.775eV) + 0.9483293E-01 ( 2.581eV) + 0.9054264E-01 ( 2.464eV) + 0.8377799E-01 ( 2.280eV) + 0.7624793E-01 ( 2.075eV) + 0.6994664E-01 ( 1.903eV) + 0.5502759E-01 ( 1.497eV) + 0.4015130E-01 ( 1.093eV) + 0.3762917E-01 ( 1.024eV) + 0.3528249E-01 ( 0.960eV) + 0.1697976E-01 ( 0.462eV) + 0.1172691E-01 ( 0.319eV) + 0.2213496E-02 ( 0.060eV) + -0.1369366E-01 ( -0.373eV) + -0.1568298E-01 ( -0.427eV) + -0.2908419E-01 ( -0.791eV) + -0.6294483E-01 ( -1.713eV) + -0.6720946E-01 ( -1.829eV) + -0.7206641E-01 ( -1.961eV) + -0.9102074E-01 ( -2.477eV) + -0.9336471E-01 ( -2.541eV) + -0.9692968E-01 ( -2.638eV) + -0.1155977E+00 ( -3.146eV) + -0.1208763E+00 ( -3.289eV) + -0.1333429E+00 ( -3.628eV) + -0.1383187E+00 ( -3.764eV) + -0.1435973E+00 ( -3.908eV) + -0.1473877E+00 ( -4.011eV) + -0.1667182E+00 ( -4.537eV) + -0.1861427E+00 ( -5.065eV) + -0.2543581E+00 ( -6.921eV) + -0.2623749E+00 ( -7.140eV) + -0.5414092E+00 ( -14.733eV) + -0.5443023E+00 ( -14.811eV) + -0.5469989E+00 ( -14.885eV) + -0.5545998E+00 ( -15.092eV) + -0.6004531E+00 ( -16.339eV) + -0.6050600E+00 ( -16.465eV) + -0.6446603E+00 ( -17.542eV) + -0.6501027E+00 ( -17.690eV) + -0.6676237E+00 ( -18.167eV) + -0.6723863E+00 ( -18.297eV) + -0.7555503E+00 ( -20.560eV) + -0.7603386E+00 ( -20.690eV) + + Total PSPW energy : -0.2078986142E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1586, 0.2692 ) au +|mu| = 0.3204 au, 0.8143 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1586, 0.2692 ) au +|mu| = 0.3204 au, 0.8143 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09560 0.05598 -0.00420 ) + ( 0.07748 0.00239 -0.07657 ) + ( 0.01333 -0.07135 0.00690 ) + =================================================== + |S| = 0.17170E+00 + pressure = 0.350E-01 au + = 0.103E+02 Mbar + = 0.103E+04 GPa + = 0.102E+08 atm + + + dE/da = 0.08984 + dE/db = -0.00035 + dE/dc = 0.00639 + dE/dalpha = 1.16005 + dE/dbeta = 0.08088 + dE/dgamma = -0.69261 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.242139E+00 + main loop : 0.100219E+02 + epilogue : 0.566180E-01 + total : 0.103207E+02 + cputime/step: 0.250548E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.602589E-01 0.150647E-01 + dot products : 0.134670E+01 0.336675E+00 + geodesic : 0.107029E+00 0.267572E-01 + ffm_dgemm : 0.527642E-01 0.131910E-01 + fmf_dgemm : 0.946703E-01 0.236676E-01 + m_diagonalize : 0.235820E-02 0.589550E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261858E-01 0.654644E-02 + local pseudopotentials : 0.902152E-02 0.225538E-02 + non-local pseudopotentials : 0.191057E+01 0.477643E+00 + hartree potentials : 0.882626E-03 0.220656E-03 + ion-ion interaction : 0.122643E+01 0.306607E+00 + structure factors : 0.722902E-01 0.180725E-01 + phase factors : 0.710487E-04 0.177622E-04 + masking and packing : 0.692859E-01 0.173215E-01 + queue fft : 0.358114E+00 0.895286E-01 + queue fft (serial) : 0.209509E+00 0.523773E-01 + queue fft (message passing): 0.128311E+00 0.320778E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:40:05 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 34 -207.89861424 -9.3D-02 0.09560 0.02023 0.04425 0.33110 5510.0 + + + Limiting step in negative mode 1 eval=-7.8D-01 grad= 9.4D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.97 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:40:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99886964641219 48.00000000000000 1.1303535878113280E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.838 -0.674 1.767 > + a2=< -0.371 14.023 0.267 > + a3=< -1.441 0.185 14.943 > + reciprocal: b1=< 0.786 0.019 0.076 > + b2=< 0.039 0.449 -0.002 > + b3=< -0.094 -0.010 0.412 > + lattice: a= 8.063 b= 14.030 c= 15.014 + alpha= 88.063 beta= 82.891 gamma= 96.032 + omega= 1674.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3853 waves 3853 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3853 waves 3853 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54323411 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:40:11 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078226191E+03 -0.33983E-04 0.33961E-02 + 20 -0.2078227922E+03 -0.96504E-05 0.56817E-04 + 30 -0.2078228316E+03 -0.15312E-05 0.10864E-04 + 40 -0.2078228410E+03 -0.66872E-06 0.14138E-05 + 50 -0.2078228456E+03 -0.34993E-06 0.76046E-06 + 60 -0.2078228483E+03 -0.22639E-06 0.26337E-06 + 70 -0.2078228500E+03 -0.11020E-06 0.14964E-06 + 80 -0.2078228506E+03 -0.43517E-07 0.58164E-07 + 90 -0.2078228509E+03 -0.20302E-07 0.36743E-07 + 100 -0.2078228510E+03 -0.60802E-08 0.78380E-08 + 110 -0.2078228511E+03 -0.13662E-08 0.19249E-08 + 120 -0.2078228511E+03 -0.98383E-09 0.31188E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:41:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078228511E+03 ( -0.98963E+01/ion) + total orbital energy: -0.1679997734E+02 ( -0.35000E+00/electron) + hartree energy : 0.1165088994E+03 ( 0.24273E+01/electron) + exc-corr energy : -0.5069664854E+02 ( -0.10562E+01/electron) + ion-ion energy : -0.8939190556E+02 ( -0.42568E+01/ion) + + kinetic (planewave) : 0.1445788227E+03 ( 0.30121E+01/electron) + V_local (planewave) : -0.3262631511E+03 ( -0.67971E+01/electron) + V_nl (planewave) : -0.2558867924E+01 ( -0.53310E-01/electron) + V_Coul (planewave) : 0.2330177987E+03 ( 0.48545E+01/electron) + V_xc. (planewave) : -0.6557457973E+02 ( -0.13661E+01/electron) + Virial Coefficient : -0.1116199434E+01 + + orbital energies: + 0.1506379E+00 ( 4.099eV) + 0.1292796E+00 ( 3.518eV) + 0.1248636E+00 ( 3.398eV) + 0.1084383E+00 ( 2.951eV) + 0.1059184E+00 ( 2.882eV) + 0.1001842E+00 ( 2.726eV) + 0.9553557E-01 ( 2.600eV) + 0.8733993E-01 ( 2.377eV) + 0.7963557E-01 ( 2.167eV) + 0.7332679E-01 ( 1.995eV) + 0.5693597E-01 ( 1.549eV) + 0.4435713E-01 ( 1.207eV) + 0.4062519E-01 ( 1.105eV) + 0.3822633E-01 ( 1.040eV) + 0.1880891E-01 ( 0.512eV) + 0.1390532E-01 ( 0.378eV) + 0.4110074E-02 ( 0.112eV) + -0.9818458E-02 ( -0.267eV) + -0.1255586E-01 ( -0.342eV) + -0.2433537E-01 ( -0.662eV) + -0.5997563E-01 ( -1.632eV) + -0.6433780E-01 ( -1.751eV) + -0.7086427E-01 ( -1.928eV) + -0.8946364E-01 ( -2.434eV) + -0.9080922E-01 ( -2.471eV) + -0.9616685E-01 ( -2.617eV) + -0.1145495E+00 ( -3.117eV) + -0.1185218E+00 ( -3.225eV) + -0.1301508E+00 ( -3.542eV) + -0.1345487E+00 ( -3.661eV) + -0.1408399E+00 ( -3.832eV) + -0.1439401E+00 ( -3.917eV) + -0.1634841E+00 ( -4.449eV) + -0.1832960E+00 ( -4.988eV) + -0.2498717E+00 ( -6.799eV) + -0.2579955E+00 ( -7.020eV) + -0.5384329E+00 ( -14.652eV) + -0.5416522E+00 ( -14.739eV) + -0.5440615E+00 ( -14.805eV) + -0.5501034E+00 ( -14.969eV) + -0.6005574E+00 ( -16.342eV) + -0.6051472E+00 ( -16.467eV) + -0.6431667E+00 ( -17.502eV) + -0.6487623E+00 ( -17.654eV) + -0.6651482E+00 ( -18.100eV) + -0.6699192E+00 ( -18.230eV) + -0.7524677E+00 ( -20.476eV) + -0.7571734E+00 ( -20.604eV) + + Total PSPW energy : -0.2078228511E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0678, 0.1588, 0.2698 ) au +|mu| = 0.3203 au, 0.8141 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0678, 0.1588, 0.2698 ) au +|mu| = 0.3203 au, 0.8141 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545678E+01 + main loop : 0.925749E+02 + epilogue : 0.563779E-01 + total : 0.980880E+02 + cputime/step: 0.357432E+00 ( 259 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.568028E+00 0.219316E-02 + dot products : 0.262587E+02 0.101385E+00 + geodesic : 0.179657E+02 0.693655E-01 + ffm_dgemm : 0.446164E+01 0.172264E-01 + fmf_dgemm : 0.130144E+02 0.502485E-01 + m_diagonalize : 0.124531E+00 0.480816E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169629E+01 0.654939E-02 + local pseudopotentials : 0.118017E-02 0.455665E-05 + non-local pseudopotentials : 0.323920E+02 0.125066E+00 + hartree potentials : 0.528708E-01 0.204134E-03 + ion-ion interaction : 0.352958E+01 0.136277E-01 + structure factors : 0.693135E+00 0.267620E-02 + phase factors : 0.691414E-04 0.266955E-06 + masking and packing : 0.220990E+01 0.853242E-02 + queue fft : 0.233627E+02 0.902035E-01 + queue fft (serial) : 0.136433E+02 0.526769E-01 + queue fft (message passing): 0.837906E+01 0.323516E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:41:43 2011 <<< + Line search: + step= 0.97 grad=-1.4D-02 hess= 9.5D-02 energy= -207.822851 mode=bracket + new step= 0.08 predicted energy= -207.899150 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:41:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.919 -0.640 1.777 > + a2=< -0.362 14.028 0.257 > + a3=< -1.441 0.174 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.141 b= 14.035 c= 15.043 + alpha= 88.153 beta= 82.925 gamma= 95.722 + omega= 1695.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3909 waves 3909 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3909 waves 3909 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54954044 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:41:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078905981E+03 -0.30991E-04 0.31729E-02 + 20 -0.2078907460E+03 -0.84031E-05 0.43613E-04 + 30 -0.2078907815E+03 -0.13814E-05 0.10545E-04 + 40 -0.2078907893E+03 -0.53045E-06 0.11424E-05 + 50 -0.2078907927E+03 -0.25716E-06 0.57557E-06 + 60 -0.2078907947E+03 -0.15903E-06 0.19407E-06 + 70 -0.2078907959E+03 -0.82347E-07 0.11401E-06 + 80 -0.2078907964E+03 -0.32028E-07 0.43206E-07 + 90 -0.2078907966E+03 -0.15453E-07 0.27903E-07 + 100 -0.2078907967E+03 -0.59919E-08 0.84236E-08 + 110 -0.2078907968E+03 -0.14934E-08 0.21315E-08 + 120 -0.2078907968E+03 -0.91258E-09 0.74753E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:43:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078907968E+03 ( -0.98996E+01/ion) + total orbital energy: -0.1706914354E+02 ( -0.35561E+00/electron) + hartree energy : 0.1165828147E+03 ( 0.24288E+01/electron) + exc-corr energy : -0.5063545765E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8909969436E+02 ( -0.42428E+01/ion) + + kinetic (planewave) : 0.1443660184E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3264963167E+03 ( -0.68020E+01/electron) + V_nl (planewave) : -0.2608161207E+01 ( -0.54337E-01/electron) + V_Coul (planewave) : 0.2331656294E+03 ( 0.48576E+01/electron) + V_xc. (planewave) : -0.6549631346E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118235189E+01 + + orbital energies: + 0.1449430E+00 ( 3.944eV) + 0.1245242E+00 ( 3.389eV) + 0.1203538E+00 ( 3.275eV) + 0.1052814E+00 ( 2.865eV) + 0.1023168E+00 ( 2.784eV) + 0.9516325E-01 ( 2.590eV) + 0.9099537E-01 ( 2.476eV) + 0.8407886E-01 ( 2.288eV) + 0.7645200E-01 ( 2.080eV) + 0.7018851E-01 ( 1.910eV) + 0.5504771E-01 ( 1.498eV) + 0.4047047E-01 ( 1.101eV) + 0.3787288E-01 ( 1.031eV) + 0.3568388E-01 ( 0.971eV) + 0.1722483E-01 ( 0.469eV) + 0.1191660E-01 ( 0.324eV) + 0.2388442E-02 ( 0.065eV) + -0.1343571E-01 ( -0.366eV) + -0.1534945E-01 ( -0.418eV) + -0.2866424E-01 ( -0.780eV) + -0.6268852E-01 ( -1.706eV) + -0.6711807E-01 ( -1.826eV) + -0.7210872E-01 ( -1.962eV) + -0.9104658E-01 ( -2.478eV) + -0.9318761E-01 ( -2.536eV) + -0.9699477E-01 ( -2.639eV) + -0.1156489E+00 ( -3.147eV) + -0.1208453E+00 ( -3.288eV) + -0.1330895E+00 ( -3.622eV) + -0.1379376E+00 ( -3.754eV) + -0.1433990E+00 ( -3.902eV) + -0.1470786E+00 ( -4.002eV) + -0.1665307E+00 ( -4.532eV) + -0.1859551E+00 ( -5.060eV) + -0.2541131E+00 ( -6.915eV) + -0.2621261E+00 ( -7.133eV) + -0.5413601E+00 ( -14.731eV) + -0.5442330E+00 ( -14.809eV) + -0.5467840E+00 ( -14.879eV) + -0.5541755E+00 ( -15.080eV) + -0.6006038E+00 ( -16.343eV) + -0.6052132E+00 ( -16.469eV) + -0.6445780E+00 ( -17.540eV) + -0.6500291E+00 ( -17.688eV) + -0.6674847E+00 ( -18.163eV) + -0.6722412E+00 ( -18.293eV) + -0.7553454E+00 ( -20.554eV) + -0.7601083E+00 ( -20.684eV) + + Total PSPW energy : -0.2078907968E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0696, 0.1579, 0.2685 ) au +|mu| = 0.3192 au, 0.8112 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0696, 0.1579, 0.2685 ) au +|mu| = 0.3192 au, 0.8112 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.542046E+01 + main loop : 0.934619E+02 + epilogue : 0.561368E-01 + total : 0.989385E+02 + cputime/step: 0.365086E+00 ( 256 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.558990E+00 0.218355E-02 + dot products : 0.266649E+02 0.104160E+00 + geodesic : 0.184383E+02 0.720246E-01 + ffm_dgemm : 0.457331E+01 0.178645E-01 + fmf_dgemm : 0.131814E+02 0.514897E-01 + m_diagonalize : 0.125839E+00 0.491557E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167710E+01 0.655118E-02 + local pseudopotentials : 0.118804E-02 0.464078E-05 + non-local pseudopotentials : 0.326266E+02 0.127448E+00 + hartree potentials : 0.508595E-01 0.198670E-03 + ion-ion interaction : 0.353195E+01 0.137967E-01 + structure factors : 0.704310E+00 0.275121E-02 + phase factors : 0.660419E-04 0.257976E-06 + masking and packing : 0.218125E+01 0.852050E-02 + queue fft : 0.230220E+02 0.899298E-01 + queue fft (serial) : 0.134603E+02 0.525794E-01 + queue fft (message passing): 0.825704E+01 0.322541E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:43:22 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:43:22 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.036 c= 15.045 + alpha= 88.158 beta= 82.928 gamma= 95.703 + omega= 1696.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54993172 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:43:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962995E+03 -0.35763E-06 0.17435E-04 + 20 -0.2078963015E+03 -0.96477E-07 0.57017E-06 + 30 -0.2078963019E+03 -0.19365E-07 0.68855E-07 + 40 -0.2078963021E+03 -0.12149E-07 0.15472E-07 + 50 -0.2078963021E+03 -0.61239E-08 0.11741E-07 + 60 -0.2078963022E+03 -0.30488E-08 0.55854E-08 + 70 -0.2078963022E+03 -0.15973E-08 0.15037E-08 + 80 -0.2078963022E+03 -0.89715E-09 0.56052E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:44:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078963022E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708236626E+02 ( -0.35588E+00/electron) + hartree energy : 0.1165926176E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063221922E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908129526E+02 ( -0.42420E+01/ion) + + kinetic (planewave) : 0.1443593998E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265194951E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2615310045E+01 ( -0.54486E-01/electron) + V_Coul (planewave) : 0.2331852352E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549219613E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118332206E+01 + + orbital energies: + 0.1445478E+00 ( 3.933eV) + 0.1241253E+00 ( 3.378eV) + 0.1200174E+00 ( 3.266eV) + 0.1052420E+00 ( 2.864eV) + 0.1021218E+00 ( 2.779eV) + 0.9492777E-01 ( 2.583eV) + 0.9064753E-01 ( 2.467eV) + 0.8391957E-01 ( 2.284eV) + 0.7628415E-01 ( 2.076eV) + 0.7005791E-01 ( 1.906eV) + 0.5504522E-01 ( 1.498eV) + 0.4020436E-01 ( 1.094eV) + 0.3765629E-01 ( 1.025eV) + 0.3534896E-01 ( 0.962eV) + 0.1715666E-01 ( 0.467eV) + 0.1182968E-01 ( 0.322eV) + 0.2302842E-02 ( 0.063eV) + -0.1360694E-01 ( -0.370eV) + -0.1557768E-01 ( -0.424eV) + -0.2899478E-01 ( -0.789eV) + -0.6286546E-01 ( -1.711eV) + -0.6716988E-01 ( -1.828eV) + -0.7207127E-01 ( -1.961eV) + -0.9100397E-01 ( -2.476eV) + -0.9331116E-01 ( -2.539eV) + -0.9692310E-01 ( -2.637eV) + -0.1155909E+00 ( -3.145eV) + -0.1208618E+00 ( -3.289eV) + -0.1332581E+00 ( -3.626eV) + -0.1382425E+00 ( -3.762eV) + -0.1435355E+00 ( -3.906eV) + -0.1473194E+00 ( -4.009eV) + -0.1666558E+00 ( -4.535eV) + -0.1860819E+00 ( -5.064eV) + -0.2542589E+00 ( -6.919eV) + -0.2622927E+00 ( -7.137eV) + -0.5413750E+00 ( -14.732eV) + -0.5442671E+00 ( -14.810eV) + -0.5469425E+00 ( -14.883eV) + -0.5545085E+00 ( -15.089eV) + -0.6004668E+00 ( -16.340eV) + -0.6050707E+00 ( -16.465eV) + -0.6446130E+00 ( -17.541eV) + -0.6500554E+00 ( -17.689eV) + -0.6675830E+00 ( -18.166eV) + -0.6723404E+00 ( -18.295eV) + -0.7554983E+00 ( -20.558eV) + -0.7602760E+00 ( -20.688eV) + + Total PSPW energy : -0.2078963022E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1581, 0.2688 ) au +|mu| = 0.3196 au, 0.8124 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1581, 0.2688 ) au +|mu| = 0.3196 au, 0.8124 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.542436E+01 + main loop : 0.648634E+02 + epilogue : 0.592499E-01 + total : 0.703470E+02 + cputime/step: 0.364401E+00 ( 178 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.391178E+00 0.219763E-02 + dot products : 0.186737E+02 0.104908E+00 + geodesic : 0.126351E+02 0.709838E-01 + ffm_dgemm : 0.313879E+01 0.176336E-01 + fmf_dgemm : 0.897970E+01 0.504478E-01 + m_diagonalize : 0.849028E-01 0.476982E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116448E+01 0.654203E-02 + local pseudopotentials : 0.120497E-02 0.676948E-05 + non-local pseudopotentials : 0.228465E+02 0.128351E+00 + hartree potentials : 0.362744E-01 0.203789E-03 + ion-ion interaction : 0.235346E+01 0.132217E-01 + structure factors : 0.481500E+00 0.270506E-02 + phase factors : 0.700951E-04 0.393792E-06 + masking and packing : 0.152307E+01 0.855658E-02 + queue fft : 0.160772E+02 0.903212E-01 + queue fft (serial) : 0.935221E+01 0.525405E-01 + queue fft (message passing): 0.580171E+01 0.325939E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:44:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:44:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.927 -0.637 1.778 > + a2=< -0.361 14.029 0.256 > + a3=< -1.441 0.172 14.976 > + reciprocal: b1=< 0.777 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.149 b= 14.036 c= 15.046 + alpha= 88.162 beta= 82.929 gamma= 95.690 + omega= 1697.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55019224 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:44:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078983451E+03 -0.10640E-06 0.66281E-05 + 20 -0.2078983455E+03 -0.20588E-07 0.10400E-06 + 30 -0.2078983456E+03 -0.40436E-08 0.18159E-07 + 40 -0.2078983456E+03 -0.11527E-08 0.36711E-08 + 50 -0.2078983456E+03 -0.96958E-09 0.56640E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:13 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078983456E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1709468288E+02 ( -0.35614E+00/electron) + hartree energy : 0.1165938361E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5062948136E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8906902681E+02 ( -0.42414E+01/ion) + + kinetic (planewave) : 0.1443484789E+03 ( 0.30073E+01/electron) + V_local (planewave) : -0.3265260771E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2616075278E+01 ( -0.54502E-01/electron) + V_Coul (planewave) : 0.2331876721E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6548868147E+02 ( -0.13643E+01/electron) + Virial Coefficient : -0.1118426484E+01 + + orbital energies: + 0.1443442E+00 ( 3.928eV) + 0.1239430E+00 ( 3.373eV) + 0.1198444E+00 ( 3.261eV) + 0.1051643E+00 ( 2.862eV) + 0.1018858E+00 ( 2.772eV) + 0.9474286E-01 ( 2.578eV) + 0.9045782E-01 ( 2.462eV) + 0.8370337E-01 ( 2.278eV) + 0.7617902E-01 ( 2.073eV) + 0.6986967E-01 ( 1.901eV) + 0.5498074E-01 ( 1.496eV) + 0.4007762E-01 ( 1.091eV) + 0.3757525E-01 ( 1.022eV) + 0.3521786E-01 ( 0.958eV) + 0.1693449E-01 ( 0.461eV) + 0.1168129E-01 ( 0.318eV) + 0.2171321E-02 ( 0.059eV) + -0.1374923E-01 ( -0.374eV) + -0.1575329E-01 ( -0.429eV) + -0.2916136E-01 ( -0.794eV) + -0.6300074E-01 ( -1.714eV) + -0.6726913E-01 ( -1.831eV) + -0.7208734E-01 ( -1.962eV) + -0.9105236E-01 ( -2.478eV) + -0.9341650E-01 ( -2.542eV) + -0.9695850E-01 ( -2.638eV) + -0.1156316E+00 ( -3.147eV) + -0.1209310E+00 ( -3.291eV) + -0.1334028E+00 ( -3.630eV) + -0.1383791E+00 ( -3.766eV) + -0.1436532E+00 ( -3.909eV) + -0.1474461E+00 ( -4.012eV) + -0.1667891E+00 ( -4.539eV) + -0.1862055E+00 ( -5.067eV) + -0.2544588E+00 ( -6.924eV) + -0.2624652E+00 ( -7.142eV) + -0.5414841E+00 ( -14.735eV) + -0.5443802E+00 ( -14.813eV) + -0.5470877E+00 ( -14.887eV) + -0.5546897E+00 ( -15.094eV) + -0.6004865E+00 ( -16.340eV) + -0.6050931E+00 ( -16.466eV) + -0.6447160E+00 ( -17.544eV) + -0.6501553E+00 ( -17.692eV) + -0.6677029E+00 ( -18.169eV) + -0.6724601E+00 ( -18.299eV) + -0.7556329E+00 ( -20.562eV) + -0.7604151E+00 ( -20.692eV) + + Total PSPW energy : -0.2078983456E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0705, 0.1583, 0.2686 ) au +|mu| = 0.3196 au, 0.8124 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0705, 0.1583, 0.2686 ) au +|mu| = 0.3196 au, 0.8124 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.542577E+01 + main loop : 0.347116E+02 + epilogue : 0.569980E-01 + total : 0.401944E+02 + cputime/step: 0.357852E+00 ( 97 evalulations, 42 linesearches) + + +Time spent doing total step + FFTs : 0.216110E+00 0.222794E-02 + dot products : 0.964624E+01 0.994457E-01 + geodesic : 0.597565E+01 0.616047E-01 + ffm_dgemm : 0.171282E+01 0.176579E-01 + fmf_dgemm : 0.489527E+01 0.504667E-01 + m_diagonalize : 0.476861E-01 0.491609E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.635600E+00 0.655258E-02 + local pseudopotentials : 0.120997E-02 0.124740E-04 + non-local pseudopotentials : 0.124382E+02 0.128228E+00 + hartree potentials : 0.191803E-01 0.197735E-03 + ion-ion interaction : 0.147208E+01 0.151760E-01 + structure factors : 0.280555E+00 0.289232E-02 + phase factors : 0.689030E-04 0.710340E-06 + masking and packing : 0.843052E+00 0.869125E-02 + queue fft : 0.874708E+01 0.901761E-01 + queue fft (serial) : 0.511116E+01 0.526923E-01 + queue fft (message passing): 0.314386E+01 0.324109E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:13 2011 <<< +warning: line search wanted E= -207.899150 found E= -207.890797 Giving up search, set alpha= 0.01 + + -------- + Step 35 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34271361 6.94453075 4.92141721 + 2 Si 14.0000 4.77939783 6.61923755 12.08731525 + 3 Si 14.0000 1.22696937 11.61962906 5.01019056 + 4 Si 14.0000 4.89514207 1.94413924 11.99854191 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22096475 11.54421787 16.07643921 + 7 Mg 12.0000 3.90114669 2.01955043 0.93229326 + 8 O 8.0000 1.10663181 11.59887759 2.32880561 + 9 O 8.0000 5.01547963 1.96489071 14.67992686 + 10 O 8.0000 5.12004497 8.93773079 3.09629731 + 11 O 8.0000 1.00206647 4.62603751 13.91243516 + 12 O 8.0000 1.21840623 6.92522719 2.24146340 + 13 O 8.0000 4.90370521 6.63854111 14.76726907 + 14 O 8.0000 -0.67980774 13.07587487 5.48605552 + 15 O 8.0000 6.80191918 0.48789342 11.52267695 + 16 O 8.0000 3.28959203 12.50736323 6.39038876 + 17 O 8.0000 2.83251942 1.05640507 10.61834371 + 18 O 8.0000 1.18060391 9.30310742 5.82067406 + 19 O 8.0000 4.94150754 4.26066087 11.18805840 + 20 H 1.0000 5.16353132 8.96176639 4.48952988 + 21 H 1.0000 0.95858012 4.60200190 12.51920258 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.975 > + a= 8.147 b= 14.036 c= 15.045 + alpha= 88.159 beta= 82.928 gamma= 95.699 + omega= 1697.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:13 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.975 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.045 + alpha= 88.159 beta= 82.928 gamma= 95.699 + omega= 1697.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54999687 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078987478E+03 -0.20483E-07 0.25047E-05 + 20 -0.2078987479E+03 -0.43168E-08 0.17968E-07 + 30 -0.2078987479E+03 -0.59184E-09 0.50303E-08 + 40 -0.2078987479E+03 -0.50740E-09 0.89672E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:45:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078987479E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708531726E+02 ( -0.35594E+00/electron) + hartree energy : 0.1165951272E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063197749E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907822833E+02 ( -0.42418E+01/ion) + + kinetic (planewave) : 0.1443622570E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265271415E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2618784880E+01 ( -0.54558E-01/electron) + V_Coul (planewave) : 0.2331902544E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549190235E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118350306E+01 + + orbital energies: + 0.1444977E+00 ( 3.932eV) + 0.1240854E+00 ( 3.377eV) + 0.1199767E+00 ( 3.265eV) + 0.1052730E+00 ( 2.865eV) + 0.1020025E+00 ( 2.776eV) + 0.9488346E-01 ( 2.582eV) + 0.9058660E-01 ( 2.465eV) + 0.8381491E-01 ( 2.281eV) + 0.7628572E-01 ( 2.076eV) + 0.6998355E-01 ( 1.904eV) + 0.5505093E-01 ( 1.498eV) + 0.4019245E-01 ( 1.094eV) + 0.3765717E-01 ( 1.025eV) + 0.3531923E-01 ( 0.961eV) + 0.1700215E-01 ( 0.463eV) + 0.1175125E-01 ( 0.320eV) + 0.2236079E-02 ( 0.061eV) + -0.1366308E-01 ( -0.372eV) + -0.1564416E-01 ( -0.426eV) + -0.2903802E-01 ( -0.790eV) + -0.6292282E-01 ( -1.712eV) + -0.6718449E-01 ( -1.828eV) + -0.7205989E-01 ( -1.961eV) + -0.9100733E-01 ( -2.476eV) + -0.9334242E-01 ( -2.540eV) + -0.9691896E-01 ( -2.637eV) + -0.1155837E+00 ( -3.145eV) + -0.1208522E+00 ( -3.289eV) + -0.1333118E+00 ( -3.628eV) + -0.1382888E+00 ( -3.763eV) + -0.1435688E+00 ( -3.907eV) + -0.1473584E+00 ( -4.010eV) + -0.1666882E+00 ( -4.536eV) + -0.1861158E+00 ( -5.065eV) + -0.2543094E+00 ( -6.920eV) + -0.2623277E+00 ( -7.138eV) + -0.5413715E+00 ( -14.732eV) + -0.5442614E+00 ( -14.810eV) + -0.5469491E+00 ( -14.883eV) + -0.5545442E+00 ( -15.090eV) + -0.6004396E+00 ( -16.339eV) + -0.6050464E+00 ( -16.464eV) + -0.6446299E+00 ( -17.541eV) + -0.6500764E+00 ( -17.690eV) + -0.6675899E+00 ( -18.166eV) + -0.6723536E+00 ( -18.296eV) + -0.7555108E+00 ( -20.559eV) + -0.7602988E+00 ( -20.689eV) + + Total PSPW energy : -0.2078987479E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3202 au, 0.8139 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3202 au, 0.8139 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09520 0.05593 -0.00416 ) + ( 0.07744 0.00230 -0.07658 ) + ( 0.01328 -0.07137 0.00678 ) + =================================================== + |S| = 0.17144E+00 + pressure = 0.348E-01 au + = 0.102E+02 Mbar + = 0.102E+04 GPa + = 0.101E+08 atm + + + dE/da = 0.08944 + dE/db = -0.00045 + dE/dc = 0.00627 + dE/dalpha = 1.16016 + dE/dbeta = 0.08055 + dE/dgamma = -0.69195 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544463E+01 + main loop : 0.350975E+02 + epilogue : 0.561750E-01 + total : 0.405983E+02 + cputime/step: 0.474291E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.211842E+00 0.286272E-02 + dot products : 0.842963E+01 0.113914E+00 + geodesic : 0.462688E+01 0.625254E-01 + ffm_dgemm : 0.126876E+01 0.171454E-01 + fmf_dgemm : 0.362476E+01 0.489833E-01 + m_diagonalize : 0.356963E-01 0.482382E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.484576E+00 0.654833E-02 + local pseudopotentials : 0.917268E-02 0.123955E-03 + non-local pseudopotentials : 0.109447E+02 0.147902E+00 + hartree potentials : 0.147119E-01 0.198809E-03 + ion-ion interaction : 0.211165E+01 0.285358E-01 + structure factors : 0.257795E+00 0.348372E-02 + phase factors : 0.669956E-04 0.905346E-06 + masking and packing : 0.657382E+00 0.888354E-02 + queue fft : 0.664920E+01 0.898541E-01 + queue fft (serial) : 0.388497E+01 0.524997E-01 + queue fft (message passing): 0.238728E+01 0.322606E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:45:54 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 35 -207.89874794 -1.3D-04 0.09520 0.02020 0.00012 0.00085 5858.2 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:45:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99947738393154 48.00000000000001 5.2261606845860342E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.912 -0.643 1.770 > + a2=< -0.366 14.022 0.260 > + a3=< -1.441 0.177 14.944 > + reciprocal: b1=< 0.779 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.412 > + lattice: a= 8.133 b= 14.029 c= 15.014 + alpha= 88.122 beta= 82.978 gamma= 95.760 + omega= 1689.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3887 waves 3887 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3887 waves 3887 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54979311 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:45:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078567218E+03 -0.24978E-05 0.27664E-03 + 20 -0.2078567316E+03 -0.48831E-06 0.18747E-05 + 30 -0.2078567345E+03 -0.17499E-06 0.73071E-06 + 40 -0.2078567356E+03 -0.71777E-07 0.18370E-06 + 50 -0.2078567360E+03 -0.20392E-07 0.55241E-07 + 60 -0.2078567361E+03 -0.79564E-08 0.16692E-07 + 70 -0.2078567361E+03 -0.36658E-08 0.43512E-08 + 80 -0.2078567362E+03 -0.16006E-08 0.30131E-08 + 90 -0.2078567362E+03 -0.11759E-08 0.15448E-08 + 100 -0.2078567362E+03 -0.95636E-09 0.23058E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:47:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078567362E+03 ( -0.98979E+01/ion) + total orbital energy: -0.1699995196E+02 ( -0.35417E+00/electron) + hartree energy : 0.1164993958E+03 ( 0.24271E+01/electron) + exc-corr energy : -0.5065265902E+02 ( -0.10553E+01/electron) + ion-ion energy : -0.8922331211E+02 ( -0.42487E+01/ion) + + kinetic (planewave) : 0.1444090906E+03 ( 0.30085E+01/electron) + V_local (planewave) : -0.3263082338E+03 ( -0.67981E+01/electron) + V_nl (planewave) : -0.2581017567E+01 ( -0.53771E-01/electron) + V_Coul (planewave) : 0.2329987916E+03 ( 0.48541E+01/electron) + V_xc. (planewave) : -0.6551858269E+02 ( -0.13650E+01/electron) + Virial Coefficient : -0.1117720788E+01 + + orbital energies: + 0.1464506E+00 ( 3.985eV) + 0.1257407E+00 ( 3.422eV) + 0.1213941E+00 ( 3.303eV) + 0.1064791E+00 ( 2.897eV) + 0.1034367E+00 ( 2.815eV) + 0.9647845E-01 ( 2.625eV) + 0.9213943E-01 ( 2.507eV) + 0.8493733E-01 ( 2.311eV) + 0.7759779E-01 ( 2.112eV) + 0.7099774E-01 ( 1.932eV) + 0.5600813E-01 ( 1.524eV) + 0.4128670E-01 ( 1.123eV) + 0.3861364E-01 ( 1.051eV) + 0.3631245E-01 ( 0.988eV) + 0.1785045E-01 ( 0.486eV) + 0.1271130E-01 ( 0.346eV) + 0.3195445E-02 ( 0.087eV) + -0.1241676E-01 ( -0.338eV) + -0.1434003E-01 ( -0.390eV) + -0.2755267E-01 ( -0.750eV) + -0.6201998E-01 ( -1.688eV) + -0.6671320E-01 ( -1.815eV) + -0.7161317E-01 ( -1.949eV) + -0.9044461E-01 ( -2.461eV) + -0.9241836E-01 ( -2.515eV) + -0.9655923E-01 ( -2.628eV) + -0.1149321E+00 ( -3.127eV) + -0.1201684E+00 ( -3.270eV) + -0.1322103E+00 ( -3.598eV) + -0.1372260E+00 ( -3.734eV) + -0.1428760E+00 ( -3.888eV) + -0.1465427E+00 ( -3.988eV) + -0.1657474E+00 ( -4.510eV) + -0.1852789E+00 ( -5.042eV) + -0.2532262E+00 ( -6.891eV) + -0.2613104E+00 ( -7.111eV) + -0.5407476E+00 ( -14.715eV) + -0.5436825E+00 ( -14.794eV) + -0.5462464E+00 ( -14.864eV) + -0.5537486E+00 ( -15.068eV) + -0.6002205E+00 ( -16.333eV) + -0.6048702E+00 ( -16.459eV) + -0.6445015E+00 ( -17.538eV) + -0.6501151E+00 ( -17.691eV) + -0.6673052E+00 ( -18.158eV) + -0.6720895E+00 ( -18.289eV) + -0.7548510E+00 ( -20.541eV) + -0.7596316E+00 ( -20.671eV) + + Total PSPW energy : -0.2078567362E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0676, 0.1564, 0.2674 ) au +|mu| = 0.3171 au, 0.8058 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0676, 0.1564, 0.2674 ) au +|mu| = 0.3171 au, 0.8058 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546556E+01 + main loop : 0.865224E+02 + epilogue : 0.589161E-01 + total : 0.920469E+02 + cputime/step: 0.393284E+00 ( 220 evalulations, 94 linesearches) + + +Time spent doing total step + FFTs : 0.483220E+00 0.219645E-02 + dot products : 0.263059E+02 0.119572E+00 + geodesic : 0.164160E+02 0.746183E-01 + ffm_dgemm : 0.475706E+01 0.216230E-01 + fmf_dgemm : 0.118722E+02 0.539647E-01 + m_diagonalize : 0.106473E+00 0.483967E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.144132E+01 0.655148E-02 + local pseudopotentials : 0.121307E-02 0.551397E-05 + non-local pseudopotentials : 0.301393E+02 0.136997E+00 + hartree potentials : 0.488222E-01 0.221919E-03 + ion-ion interaction : 0.294128E+01 0.133695E-01 + structure factors : 0.604618E+00 0.274826E-02 + phase factors : 0.720024E-04 0.327284E-06 + masking and packing : 0.237431E+01 0.107923E-01 + queue fft : 0.226836E+02 0.103107E+00 + queue fft (serial) : 0.119831E+02 0.544687E-01 + queue fft (message passing): 0.938416E+01 0.426553E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:47:26 2011 <<< + Line search: + step= 1.00 grad=-2.8D-03 hess= 4.5D-02 energy= -207.856736 mode=bracket + new step= 0.03 predicted energy= -207.898793 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:47:26 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.035 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.701 + omega= 1696.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54999043 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:47:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962439E+03 -0.26371E-05 0.31204E-03 + 20 -0.2078962537E+03 -0.48633E-06 0.16555E-05 + 30 -0.2078962566E+03 -0.18007E-06 0.75217E-06 + 40 -0.2078962577E+03 -0.71041E-07 0.16766E-06 + 50 -0.2078962581E+03 -0.20019E-07 0.57286E-07 + 60 -0.2078962582E+03 -0.83430E-08 0.12588E-07 + 70 -0.2078962583E+03 -0.35410E-08 0.45252E-08 + 80 -0.2078962583E+03 -0.16389E-08 0.26629E-08 + 90 -0.2078962583E+03 -0.11301E-08 0.15782E-08 + 100 -0.2078962583E+03 -0.99107E-09 0.12055E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:49:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078962583E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708234369E+02 ( -0.35588E+00/electron) + hartree energy : 0.1165911333E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063237646E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908281498E+02 ( -0.42420E+01/ion) + + kinetic (planewave) : 0.1443603136E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265169410E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2615572687E+01 ( -0.54491E-01/electron) + V_Coul (planewave) : 0.2331822665E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549241010E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118331301E+01 + + orbital energies: + 0.1445492E+00 ( 3.933eV) + 0.1241200E+00 ( 3.378eV) + 0.1200152E+00 ( 3.266eV) + 0.1052516E+00 ( 2.864eV) + 0.1021238E+00 ( 2.779eV) + 0.9492344E-01 ( 2.583eV) + 0.9064697E-01 ( 2.467eV) + 0.8392414E-01 ( 2.284eV) + 0.7628623E-01 ( 2.076eV) + 0.7006170E-01 ( 1.906eV) + 0.5505384E-01 ( 1.498eV) + 0.4020052E-01 ( 1.094eV) + 0.3766067E-01 ( 1.025eV) + 0.3534576E-01 ( 0.962eV) + 0.1716451E-01 ( 0.467eV) + 0.1183631E-01 ( 0.322eV) + 0.2308628E-02 ( 0.063eV) + -0.1360586E-01 ( -0.370eV) + -0.1557632E-01 ( -0.424eV) + -0.2900032E-01 ( -0.789eV) + -0.6286537E-01 ( -1.711eV) + -0.6717097E-01 ( -1.828eV) + -0.7205951E-01 ( -1.961eV) + -0.9099802E-01 ( -2.476eV) + -0.9330909E-01 ( -2.539eV) + -0.9691706E-01 ( -2.637eV) + -0.1155823E+00 ( -3.145eV) + -0.1208632E+00 ( -3.289eV) + -0.1332619E+00 ( -3.626eV) + -0.1382459E+00 ( -3.762eV) + -0.1435408E+00 ( -3.906eV) + -0.1473241E+00 ( -4.009eV) + -0.1666609E+00 ( -4.535eV) + -0.1860865E+00 ( -5.064eV) + -0.2542629E+00 ( -6.919eV) + -0.2622968E+00 ( -7.138eV) + -0.5413694E+00 ( -14.732eV) + -0.5442653E+00 ( -14.810eV) + -0.5469484E+00 ( -14.883eV) + -0.5545229E+00 ( -15.089eV) + -0.6004496E+00 ( -16.339eV) + -0.6050549E+00 ( -16.465eV) + -0.6446230E+00 ( -17.541eV) + -0.6500624E+00 ( -17.689eV) + -0.6675904E+00 ( -18.166eV) + -0.6723468E+00 ( -18.296eV) + -0.7555030E+00 ( -20.558eV) + -0.7602805E+00 ( -20.688eV) + + Total PSPW energy : -0.2078962583E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0704, 0.1582, 0.2687 ) au +|mu| = 0.3196 au, 0.8124 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0704, 0.1582, 0.2687 ) au +|mu| = 0.3196 au, 0.8124 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543778E+01 + main loop : 0.903405E+02 + epilogue : 0.599520E-01 + total : 0.958382E+02 + cputime/step: 0.412513E+00 ( 219 evalulations, 93 linesearches) + + +Time spent doing total step + FFTs : 0.483378E+00 0.220721E-02 + dot products : 0.285156E+02 0.130208E+00 + geodesic : 0.179855E+02 0.821254E-01 + ffm_dgemm : 0.510512E+01 0.233110E-01 + fmf_dgemm : 0.121850E+02 0.556395E-01 + m_diagonalize : 0.107160E+00 0.489315E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.143947E+01 0.657292E-02 + local pseudopotentials : 0.126004E-02 0.575362E-05 + non-local pseudopotentials : 0.312410E+02 0.142653E+00 + hartree potentials : 0.509899E-01 0.232830E-03 + ion-ion interaction : 0.294160E+01 0.134320E-01 + structure factors : 0.616571E+00 0.281539E-02 + phase factors : 0.848770E-04 0.387566E-06 + masking and packing : 0.257105E+01 0.117399E-01 + queue fft : 0.236677E+02 0.108072E+00 + queue fft (serial) : 0.121078E+02 0.552866E-01 + queue fft (message passing): 0.101662E+02 0.464209E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:49:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.045 + alpha= 88.159 beta= 82.928 gamma= 95.700 + omega= 1697.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54999526 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078987700E+03 -0.71168E-07 0.17945E-05 + 20 -0.2078987703E+03 -0.11069E-07 0.55710E-07 + 30 -0.2078987704E+03 -0.38661E-08 0.73338E-08 + 40 -0.2078987704E+03 -0.74600E-09 0.28585E-08 + 50 -0.2078987704E+03 -0.63122E-09 0.64972E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:49:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078987704E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708455333E+02 ( -0.35593E+00/electron) + hartree energy : 0.1165948410E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063222276E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907937494E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443636234E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265265655E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2619071597E+01 ( -0.54564E-01/electron) + V_Coul (planewave) : 0.2331896819E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549222156E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118343894E+01 + + orbital energies: + 0.1445123E+00 ( 3.932eV) + 0.1240949E+00 ( 3.377eV) + 0.1199867E+00 ( 3.265eV) + 0.1052858E+00 ( 2.865eV) + 0.1020138E+00 ( 2.776eV) + 0.9489390E-01 ( 2.582eV) + 0.9059669E-01 ( 2.465eV) + 0.8382702E-01 ( 2.281eV) + 0.7629531E-01 ( 2.076eV) + 0.6999545E-01 ( 1.905eV) + 0.5505964E-01 ( 1.498eV) + 0.4020024E-01 ( 1.094eV) + 0.3766537E-01 ( 1.025eV) + 0.3532703E-01 ( 0.961eV) + 0.1700969E-01 ( 0.463eV) + 0.1175814E-01 ( 0.320eV) + 0.2242778E-02 ( 0.061eV) + -0.1365575E-01 ( -0.372eV) + -0.1563494E-01 ( -0.425eV) + -0.2902915E-01 ( -0.790eV) + -0.6291739E-01 ( -1.712eV) + -0.6717902E-01 ( -1.828eV) + -0.7205448E-01 ( -1.961eV) + -0.9100235E-01 ( -2.476eV) + -0.9333625E-01 ( -2.540eV) + -0.9691425E-01 ( -2.637eV) + -0.1155770E+00 ( -3.145eV) + -0.1208460E+00 ( -3.288eV) + -0.1333064E+00 ( -3.627eV) + -0.1382835E+00 ( -3.763eV) + -0.1435641E+00 ( -3.907eV) + -0.1473533E+00 ( -4.010eV) + -0.1666827E+00 ( -4.536eV) + -0.1861109E+00 ( -5.064eV) + -0.2542995E+00 ( -6.920eV) + -0.2623177E+00 ( -7.138eV) + -0.5413590E+00 ( -14.731eV) + -0.5442497E+00 ( -14.810eV) + -0.5469388E+00 ( -14.883eV) + -0.5545353E+00 ( -15.090eV) + -0.6004304E+00 ( -16.339eV) + -0.6050375E+00 ( -16.464eV) + -0.6446270E+00 ( -17.541eV) + -0.6500729E+00 ( -17.690eV) + -0.6675844E+00 ( -18.166eV) + -0.6723477E+00 ( -18.296eV) + -0.7555035E+00 ( -20.558eV) + -0.7602906E+00 ( -20.689eV) + + Total PSPW energy : -0.2078987704E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3202 au, 0.8138 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3202 au, 0.8138 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543739E+01 + main loop : 0.403995E+02 + epilogue : 0.553820E-01 + total : 0.458923E+02 + cputime/step: 0.412240E+00 ( 98 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.219103E+00 0.223574E-02 + dot products : 0.124713E+02 0.127258E+00 + geodesic : 0.755334E+01 0.770749E-01 + ffm_dgemm : 0.224705E+01 0.229291E-01 + fmf_dgemm : 0.540249E+01 0.551274E-01 + m_diagonalize : 0.475142E-01 0.484839E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.641670E+00 0.654765E-02 + local pseudopotentials : 0.125813E-02 0.128381E-04 + non-local pseudopotentials : 0.141785E+02 0.144679E+00 + hartree potentials : 0.224731E-01 0.229317E-03 + ion-ion interaction : 0.147017E+01 0.150017E-01 + structure factors : 0.294008E+00 0.300009E-02 + phase factors : 0.810623E-04 0.827166E-06 + masking and packing : 0.114989E+01 0.117336E-01 + queue fft : 0.105416E+02 0.107568E+00 + queue fft (serial) : 0.541603E+01 0.552656E-01 + queue fft (message passing): 0.451469E+01 0.460683E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:49:47 2011 <<< +warning: line search wanted E= -207.898793 found E= -207.896258 Backtracked to alpha= 0.01 + + -------- + Step 36 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34267231 6.94450336 4.92134607 + 2 Si 14.0000 4.77930666 6.61920281 12.08710738 + 3 Si 14.0000 1.22691643 11.61958392 5.01013043 + 4 Si 14.0000 4.89506254 1.94412225 11.99832302 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22088841 11.54418601 16.07618744 + 7 Mg 12.0000 3.90109056 2.01952016 0.93226601 + 8 O 8.0000 1.10658311 11.59882865 2.32879130 + 9 O 8.0000 5.01539585 1.96487752 14.67966215 + 10 O 8.0000 5.11995193 8.93766925 3.09624604 + 11 O 8.0000 1.00202704 4.62603692 13.91220742 + 12 O 8.0000 1.21836922 6.92519603 2.24143808 + 13 O 8.0000 4.90360975 6.63851014 14.76701537 + 14 O 8.0000 -0.67984098 13.07583640 5.48599923 + 15 O 8.0000 6.80181995 0.48786977 11.52245422 + 16 O 8.0000 3.28950903 12.50730433 6.39029876 + 17 O 8.0000 2.83246994 1.05640184 10.61815470 + 18 O 8.0000 1.18055720 9.30307319 5.82059447 + 19 O 8.0000 4.94142176 4.26063299 11.18785898 + 20 H 1.0000 5.16343628 8.96170690 4.48945492 + 21 H 1.0000 0.95854269 4.60199928 12.51899853 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + a= 8.147 b= 14.036 c= 15.045 + alpha= 88.159 beta= 82.928 gamma= 95.700 + omega= 1697.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:47 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.045 + alpha= 88.159 beta= 82.928 gamma= 95.700 + omega= 1697.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54999526 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:49:48 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078987704E+03 -0.29011E-09 0.16329E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:49:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078987704E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708455384E+02 ( -0.35593E+00/electron) + hartree energy : 0.1165948404E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063222275E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907937494E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443636238E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265265652E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2619071665E+01 ( -0.54564E-01/electron) + V_Coul (planewave) : 0.2331896809E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549222154E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118343897E+01 + + orbital energies: + 0.1445123E+00 ( 3.932eV) + 0.1240949E+00 ( 3.377eV) + 0.1199867E+00 ( 3.265eV) + 0.1052858E+00 ( 2.865eV) + 0.1020138E+00 ( 2.776eV) + 0.9489389E-01 ( 2.582eV) + 0.9059669E-01 ( 2.465eV) + 0.8382700E-01 ( 2.281eV) + 0.7629529E-01 ( 2.076eV) + 0.6999543E-01 ( 1.905eV) + 0.5505963E-01 ( 1.498eV) + 0.4020023E-01 ( 1.094eV) + 0.3766536E-01 ( 1.025eV) + 0.3532702E-01 ( 0.961eV) + 0.1700968E-01 ( 0.463eV) + 0.1175814E-01 ( 0.320eV) + 0.2242763E-02 ( 0.061eV) + -0.1365575E-01 ( -0.372eV) + -0.1563495E-01 ( -0.425eV) + -0.2902916E-01 ( -0.790eV) + -0.6291739E-01 ( -1.712eV) + -0.6717902E-01 ( -1.828eV) + -0.7205448E-01 ( -1.961eV) + -0.9100236E-01 ( -2.476eV) + -0.9333625E-01 ( -2.540eV) + -0.9691426E-01 ( -2.637eV) + -0.1155771E+00 ( -3.145eV) + -0.1208460E+00 ( -3.288eV) + -0.1333064E+00 ( -3.627eV) + -0.1382835E+00 ( -3.763eV) + -0.1435641E+00 ( -3.907eV) + -0.1473533E+00 ( -4.010eV) + -0.1666827E+00 ( -4.536eV) + -0.1861109E+00 ( -5.064eV) + -0.2542994E+00 ( -6.920eV) + -0.2623177E+00 ( -7.138eV) + -0.5413590E+00 ( -14.731eV) + -0.5442497E+00 ( -14.810eV) + -0.5469388E+00 ( -14.883eV) + -0.5545353E+00 ( -15.090eV) + -0.6004304E+00 ( -16.339eV) + -0.6050375E+00 ( -16.464eV) + -0.6446270E+00 ( -17.541eV) + -0.6500729E+00 ( -17.690eV) + -0.6675844E+00 ( -18.166eV) + -0.6723476E+00 ( -18.296eV) + -0.7555035E+00 ( -20.558eV) + -0.7602906E+00 ( -20.689eV) + + Total PSPW energy : -0.2078987704E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3202 au, 0.8138 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3202 au, 0.8138 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09514 0.05593 -0.00416 ) + ( 0.07743 0.00227 -0.07658 ) + ( 0.01326 -0.07137 0.00672 ) + =================================================== + |S| = 0.17140E+00 + pressure = 0.347E-01 au + = 0.102E+02 Mbar + = 0.102E+04 GPa + = 0.101E+08 atm + + + dE/da = 0.08938 + dE/db = -0.00047 + dE/dc = 0.00621 + dE/dalpha = 1.16014 + dE/dbeta = 0.08058 + dE/dgamma = -0.69183 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.245441E+00 + main loop : 0.104144E+02 + epilogue : 0.577559E-01 + total : 0.107176E+02 + cputime/step: 0.260361E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.645356E-01 0.161339E-01 + dot products : 0.163521E+01 0.408802E+00 + geodesic : 0.125420E+00 0.313550E-01 + ffm_dgemm : 0.732570E-01 0.183142E-01 + fmf_dgemm : 0.105991E+00 0.264978E-01 + m_diagonalize : 0.240302E-02 0.600755E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261815E-01 0.654536E-02 + local pseudopotentials : 0.923586E-02 0.230896E-02 + non-local pseudopotentials : 0.217987E+01 0.544968E+00 + hartree potentials : 0.963926E-03 0.240982E-03 + ion-ion interaction : 0.122590E+01 0.306475E+00 + structure factors : 0.754359E-01 0.188590E-01 + phase factors : 0.801086E-04 0.200272E-04 + masking and packing : 0.827792E-01 0.206948E-01 + queue fft : 0.425925E+00 0.106481E+00 + queue fft (serial) : 0.220519E+00 0.551298E-01 + queue fft (message passing): 0.180469E+00 0.451171E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:49:58 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 36 -207.89877042 -2.2D-05 0.09514 0.02020 0.00003 0.00025 6102.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:49:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99946691268192 48.00000000000001 5.3308731807533150E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.906 -0.645 1.768 > + a2=< -0.367 14.022 0.262 > + a3=< -1.441 0.178 14.953 > + reciprocal: b1=< 0.779 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.127 b= 14.029 c= 15.023 + alpha= 88.113 beta= 82.977 gamma= 95.779 + omega= 1689.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3886 waves 3886 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54895363 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:50:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078586409E+03 -0.31910E-05 0.29498E-03 + 20 -0.2078586568E+03 -0.91510E-06 0.46663E-05 + 30 -0.2078586615E+03 -0.23808E-06 0.13299E-05 + 40 -0.2078586631E+03 -0.11373E-06 0.25068E-06 + 50 -0.2078586637E+03 -0.35044E-07 0.10224E-06 + 60 -0.2078586639E+03 -0.17021E-07 0.29095E-07 + 70 -0.2078586640E+03 -0.80363E-08 0.96910E-08 + 80 -0.2078586641E+03 -0.40879E-08 0.57744E-08 + 90 -0.2078586641E+03 -0.27446E-08 0.42282E-08 + 100 -0.2078586641E+03 -0.98598E-09 0.14625E-08 + 110 -0.2078586641E+03 -0.84439E-09 0.63613E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:51:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078586641E+03 ( -0.98980E+01/ion) + total orbital energy: -0.1700097597E+02 ( -0.35419E+00/electron) + hartree energy : 0.1165116666E+03 ( 0.24273E+01/electron) + exc-corr energy : -0.5065181335E+02 ( -0.10552E+01/electron) + ion-ion energy : -0.8921156718E+02 ( -0.42482E+01/ion) + + kinetic (planewave) : 0.1444039457E+03 ( 0.30084E+01/electron) + V_local (planewave) : -0.3263319753E+03 ( -0.67986E+01/electron) + V_nl (planewave) : -0.2578920654E+01 ( -0.53728E-01/electron) + V_Coul (planewave) : 0.2330233333E+03 ( 0.48547E+01/electron) + V_xc. (planewave) : -0.6551735898E+02 ( -0.13649E+01/electron) + Virial Coefficient : -0.1117732074E+01 + + orbital energies: + 0.1465564E+00 ( 3.988eV) + 0.1258742E+00 ( 3.425eV) + 0.1214680E+00 ( 3.305eV) + 0.1063164E+00 ( 2.893eV) + 0.1034069E+00 ( 2.814eV) + 0.9641011E-01 ( 2.623eV) + 0.9220684E-01 ( 2.509eV) + 0.8488581E-01 ( 2.310eV) + 0.7740048E-01 ( 2.106eV) + 0.7087049E-01 ( 1.928eV) + 0.5578613E-01 ( 1.518eV) + 0.4133222E-01 ( 1.125eV) + 0.3856257E-01 ( 1.049eV) + 0.3636758E-01 ( 0.990eV) + 0.1772281E-01 ( 0.482eV) + 0.1256787E-01 ( 0.342eV) + 0.3074296E-02 ( 0.084eV) + -0.1243741E-01 ( -0.338eV) + -0.1438347E-01 ( -0.391eV) + -0.2745584E-01 ( -0.747eV) + -0.6195341E-01 ( -1.686eV) + -0.6659922E-01 ( -1.812eV) + -0.7168740E-01 ( -1.951eV) + -0.9054103E-01 ( -2.464eV) + -0.9243415E-01 ( -2.515eV) + -0.9664517E-01 ( -2.630eV) + -0.1150761E+00 ( -3.131eV) + -0.1201935E+00 ( -3.271eV) + -0.1322098E+00 ( -3.598eV) + -0.1371426E+00 ( -3.732eV) + -0.1428414E+00 ( -3.887eV) + -0.1464656E+00 ( -3.986eV) + -0.1657268E+00 ( -4.510eV) + -0.1853029E+00 ( -5.042eV) + -0.2531531E+00 ( -6.889eV) + -0.2612393E+00 ( -7.109eV) + -0.5408071E+00 ( -14.716eV) + -0.5436832E+00 ( -14.794eV) + -0.5461769E+00 ( -14.862eV) + -0.5535143E+00 ( -15.062eV) + -0.6004840E+00 ( -16.340eV) + -0.6051094E+00 ( -16.466eV) + -0.6444515E+00 ( -17.537eV) + -0.6500679E+00 ( -17.689eV) + -0.6671770E+00 ( -18.155eV) + -0.6719599E+00 ( -18.285eV) + -0.7547998E+00 ( -20.539eV) + -0.7595777E+00 ( -20.669eV) + + Total PSPW energy : -0.2078586641E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0675, 0.1564, 0.2676 ) au +|mu| = 0.3172 au, 0.8062 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0675, 0.1564, 0.2676 ) au +|mu| = 0.3172 au, 0.8062 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548969E+01 + main loop : 0.927890E+02 + epilogue : 0.566061E-01 + total : 0.983353E+02 + cputime/step: 0.398236E+00 ( 233 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.509635E+00 0.218727E-02 + dot products : 0.286674E+02 0.123036E+00 + geodesic : 0.185246E+02 0.795046E-01 + ffm_dgemm : 0.514811E+01 0.220949E-01 + fmf_dgemm : 0.134390E+02 0.576780E-01 + m_diagonalize : 0.114818E+00 0.492783E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.152559E+01 0.654760E-02 + local pseudopotentials : 0.124002E-02 0.532195E-05 + non-local pseudopotentials : 0.321707E+02 0.138072E+00 + hartree potentials : 0.539851E-01 0.231696E-03 + ion-ion interaction : 0.323579E+01 0.138875E-01 + structure factors : 0.650568E+00 0.279214E-02 + phase factors : 0.839233E-04 0.360186E-06 + masking and packing : 0.247125E+01 0.106062E-01 + queue fft : 0.236295E+02 0.101414E+00 + queue fft (serial) : 0.126565E+02 0.543196E-01 + queue fft (message passing): 0.959475E+01 0.411792E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:51:36 2011 <<< + Line search: + step= 1.00 grad=-3.7D-03 hess= 4.4D-02 energy= -207.858664 mode=bracket + new step= 0.04 predicted energy= -207.898848 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:51:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.257 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.035 c= 15.044 + alpha= 88.157 beta= 82.930 gamma= 95.703 + omega= 1696.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54995155 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:51:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078963230E+03 -0.33233E-05 0.32642E-03 + 20 -0.2078963388E+03 -0.91980E-06 0.42492E-05 + 30 -0.2078963436E+03 -0.25231E-06 0.14296E-05 + 40 -0.2078963452E+03 -0.11401E-06 0.24189E-06 + 50 -0.2078963458E+03 -0.35625E-07 0.10470E-06 + 60 -0.2078963461E+03 -0.18096E-07 0.26354E-07 + 70 -0.2078963462E+03 -0.82248E-08 0.10268E-07 + 80 -0.2078963463E+03 -0.43309E-08 0.58074E-08 + 90 -0.2078963463E+03 -0.28504E-08 0.43539E-08 + 100 -0.2078963463E+03 -0.11385E-08 0.15576E-08 + 110 -0.2078963463E+03 -0.93632E-09 0.69706E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:53:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078963463E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708045881E+02 ( -0.35584E+00/electron) + hartree energy : 0.1165911429E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063289695E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8908493006E+02 ( -0.42421E+01/ion) + + kinetic (planewave) : 0.1443631925E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265167105E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2616144203E+01 ( -0.54503E-01/electron) + V_Coul (planewave) : 0.2331822857E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549308239E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118315884E+01 + + orbital energies: + 0.1445824E+00 ( 3.934eV) + 0.1241497E+00 ( 3.378eV) + 0.1200408E+00 ( 3.267eV) + 0.1052760E+00 ( 2.865eV) + 0.1021465E+00 ( 2.780eV) + 0.9494849E-01 ( 2.584eV) + 0.9067265E-01 ( 2.467eV) + 0.8394765E-01 ( 2.284eV) + 0.7630862E-01 ( 2.076eV) + 0.7008603E-01 ( 1.907eV) + 0.5506787E-01 ( 1.498eV) + 0.4022128E-01 ( 1.094eV) + 0.3767807E-01 ( 1.025eV) + 0.3536469E-01 ( 0.962eV) + 0.1717976E-01 ( 0.467eV) + 0.1185052E-01 ( 0.322eV) + 0.2322365E-02 ( 0.063eV) + -0.1358835E-01 ( -0.370eV) + -0.1555547E-01 ( -0.423eV) + -0.2897842E-01 ( -0.789eV) + -0.6284927E-01 ( -1.710eV) + -0.6715334E-01 ( -1.827eV) + -0.7205315E-01 ( -1.961eV) + -0.9098708E-01 ( -2.476eV) + -0.9329416E-01 ( -2.539eV) + -0.9690555E-01 ( -2.637eV) + -0.1155711E+00 ( -3.145eV) + -0.1208462E+00 ( -3.288eV) + -0.1332448E+00 ( -3.626eV) + -0.1382289E+00 ( -3.761eV) + -0.1435249E+00 ( -3.906eV) + -0.1473077E+00 ( -4.008eV) + -0.1666414E+00 ( -4.535eV) + -0.1860696E+00 ( -5.063eV) + -0.2542353E+00 ( -6.918eV) + -0.2622719E+00 ( -7.137eV) + -0.5413450E+00 ( -14.731eV) + -0.5442395E+00 ( -14.810eV) + -0.5469210E+00 ( -14.883eV) + -0.5544971E+00 ( -15.089eV) + -0.6004380E+00 ( -16.339eV) + -0.6050430E+00 ( -16.464eV) + -0.6446042E+00 ( -17.541eV) + -0.6500474E+00 ( -17.689eV) + -0.6675659E+00 ( -18.166eV) + -0.6723243E+00 ( -18.295eV) + -0.7554808E+00 ( -20.558eV) + -0.7602600E+00 ( -20.688eV) + + Total PSPW energy : -0.2078963463E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0704, 0.1582, 0.2688 ) au +|mu| = 0.3197 au, 0.8127 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0704, 0.1582, 0.2688 ) au +|mu| = 0.3197 au, 0.8127 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549203E+01 + main loop : 0.946922E+02 + epilogue : 0.580609E-01 + total : 0.100242E+03 + cputime/step: 0.402945E+00 ( 235 evalulations, 101 linesearches) + + +Time spent doing total step + FFTs : 0.515058E+00 0.219174E-02 + dot products : 0.301135E+02 0.128143E+00 + geodesic : 0.192059E+02 0.817274E-01 + ffm_dgemm : 0.523705E+01 0.222853E-01 + fmf_dgemm : 0.131581E+02 0.559919E-01 + m_diagonalize : 0.115429E+00 0.491189E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.153829E+01 0.654593E-02 + local pseudopotentials : 0.127006E-02 0.540449E-05 + non-local pseudopotentials : 0.328859E+02 0.139940E+00 + hartree potentials : 0.548668E-01 0.233476E-03 + ion-ion interaction : 0.323615E+01 0.137708E-01 + structure factors : 0.654364E+00 0.278453E-02 + phase factors : 0.770092E-04 0.327699E-06 + masking and packing : 0.254362E+01 0.108239E-01 + queue fft : 0.241902E+02 0.102937E+00 + queue fft (serial) : 0.127715E+02 0.543468E-01 + queue fft (message passing): 0.998350E+01 0.424830E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:53:17 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:53:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.044 + alpha= 88.159 beta= 82.929 gamma= 95.701 + omega= 1697.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54998433 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:53:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078988087E+03 -0.71732E-07 0.19286E-05 + 20 -0.2078988091E+03 -0.11476E-07 0.56779E-07 + 30 -0.2078988091E+03 -0.37323E-08 0.77348E-08 + 40 -0.2078988091E+03 -0.71019E-09 0.27645E-08 + 50 -0.2078988091E+03 -0.63251E-09 0.66312E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078988091E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708346009E+02 ( -0.35591E+00/electron) + hartree energy : 0.1165946792E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063254170E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908076368E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443653880E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265261306E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2619440282E+01 ( -0.54572E-01/electron) + V_Coul (planewave) : 0.2331893583E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549263549E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118334875E+01 + + orbital energies: + 0.1445310E+00 ( 3.933eV) + 0.1241113E+00 ( 3.377eV) + 0.1200012E+00 ( 3.265eV) + 0.1053013E+00 ( 2.865eV) + 0.1020277E+00 ( 2.776eV) + 0.9490864E-01 ( 2.583eV) + 0.9061086E-01 ( 2.466eV) + 0.8384137E-01 ( 2.281eV) + 0.7630859E-01 ( 2.076eV) + 0.7000987E-01 ( 1.905eV) + 0.5506958E-01 ( 1.499eV) + 0.4021204E-01 ( 1.094eV) + 0.3767622E-01 ( 1.025eV) + 0.3533770E-01 ( 0.962eV) + 0.1701971E-01 ( 0.463eV) + 0.1176772E-01 ( 0.320eV) + 0.2251803E-02 ( 0.061eV) + -0.1364516E-01 ( -0.371eV) + -0.1562255E-01 ( -0.425eV) + -0.2901684E-01 ( -0.790eV) + -0.6290853E-01 ( -1.712eV) + -0.6716938E-01 ( -1.828eV) + -0.7204879E-01 ( -1.961eV) + -0.9099516E-01 ( -2.476eV) + -0.9332763E-01 ( -2.540eV) + -0.9690749E-01 ( -2.637eV) + -0.1155692E+00 ( -3.145eV) + -0.1208371E+00 ( -3.288eV) + -0.1332967E+00 ( -3.627eV) + -0.1382738E+00 ( -3.763eV) + -0.1435558E+00 ( -3.906eV) + -0.1473446E+00 ( -4.009eV) + -0.1666725E+00 ( -4.535eV) + -0.1861021E+00 ( -5.064eV) + -0.2542836E+00 ( -6.919eV) + -0.2623037E+00 ( -7.138eV) + -0.5413440E+00 ( -14.731eV) + -0.5442350E+00 ( -14.810eV) + -0.5469237E+00 ( -14.883eV) + -0.5545222E+00 ( -15.089eV) + -0.6004208E+00 ( -16.338eV) + -0.6050282E+00 ( -16.464eV) + -0.6446175E+00 ( -17.541eV) + -0.6500654E+00 ( -17.689eV) + -0.6675724E+00 ( -18.166eV) + -0.6723369E+00 ( -18.295eV) + -0.7554907E+00 ( -20.558eV) + -0.7602792E+00 ( -20.688eV) + + Total PSPW energy : -0.2078988091E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2692 ) au +|mu| = 0.3203 au, 0.8140 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2692 ) au +|mu| = 0.3203 au, 0.8140 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545007E+01 + main loop : 0.391700E+02 + epilogue : 0.582709E-01 + total : 0.446784E+02 + cputime/step: 0.395657E+00 ( 99 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.218362E+00 0.220567E-02 + dot products : 0.121714E+02 0.122944E+00 + geodesic : 0.731325E+01 0.738712E-01 + ffm_dgemm : 0.212747E+01 0.214896E-01 + fmf_dgemm : 0.540892E+01 0.546356E-01 + m_diagonalize : 0.472510E-01 0.477283E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.648841E+00 0.655395E-02 + local pseudopotentials : 0.121713E-02 0.122942E-04 + non-local pseudopotentials : 0.138084E+02 0.139479E+00 + hartree potentials : 0.225687E-01 0.227967E-03 + ion-ion interaction : 0.147175E+01 0.148662E-01 + structure factors : 0.288422E+00 0.291335E-02 + phase factors : 0.779629E-04 0.787504E-06 + masking and packing : 0.106705E+01 0.107782E-01 + queue fft : 0.101361E+02 0.102384E+00 + queue fft (serial) : 0.539722E+01 0.545174E-01 + queue fft (message passing): 0.415246E+01 0.419440E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:01 2011 <<< +warning: line search wanted E= -207.898848 found E= -207.896346 Backtracked to alpha= 0.01 + + -------- + Step 37 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34259744 6.94446622 4.92128367 + 2 Si 14.0000 4.77913579 6.61915224 12.08689842 + 3 Si 14.0000 1.22682224 11.61952311 5.01008655 + 4 Si 14.0000 4.89491099 1.94409536 11.99809554 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22074866 11.54414718 16.07595845 + 7 Mg 12.0000 3.90098457 2.01947129 0.93222364 + 8 O 8.0000 1.10649723 11.59876147 2.32879101 + 9 O 8.0000 5.01523600 1.96485700 14.67939108 + 10 O 8.0000 5.11977962 8.93757671 3.09618607 + 11 O 8.0000 1.00195361 4.62604176 13.91199602 + 12 O 8.0000 1.21830273 6.92515255 2.24141929 + 13 O 8.0000 4.90343050 6.63846591 14.76676280 + 14 O 8.0000 -0.67989666 13.07578903 5.48597113 + 15 O 8.0000 6.80162989 0.48782944 11.52221096 + 16 O 8.0000 3.28935790 12.50722121 6.39021766 + 17 O 8.0000 2.83237533 1.05639726 10.61796443 + 18 O 8.0000 1.18047342 9.30302766 5.82052879 + 19 O 8.0000 4.94125981 4.26059081 11.18765330 + 20 H 1.0000 5.16326006 8.96161780 4.48937253 + 21 H 1.0000 0.95847317 4.60200067 12.51880956 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + a= 8.147 b= 14.036 c= 15.044 + alpha= 88.159 beta= 82.929 gamma= 95.701 + omega= 1697.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:01 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.044 + alpha= 88.159 beta= 82.929 gamma= 95.701 + omega= 1697.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54998433 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:02 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078988091E+03 -0.29110E-09 0.16571E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:54:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078988091E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708346058E+02 ( -0.35591E+00/electron) + hartree energy : 0.1165946787E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063254170E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908076368E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443653884E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265261305E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2619440315E+01 ( -0.54572E-01/electron) + V_Coul (planewave) : 0.2331893574E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549263549E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118334878E+01 + + orbital energies: + 0.1445310E+00 ( 3.933eV) + 0.1241113E+00 ( 3.377eV) + 0.1200012E+00 ( 3.265eV) + 0.1053012E+00 ( 2.865eV) + 0.1020277E+00 ( 2.776eV) + 0.9490864E-01 ( 2.583eV) + 0.9061087E-01 ( 2.466eV) + 0.8384136E-01 ( 2.281eV) + 0.7630857E-01 ( 2.076eV) + 0.7000986E-01 ( 1.905eV) + 0.5506957E-01 ( 1.499eV) + 0.4021203E-01 ( 1.094eV) + 0.3767621E-01 ( 1.025eV) + 0.3533769E-01 ( 0.962eV) + 0.1701969E-01 ( 0.463eV) + 0.1176771E-01 ( 0.320eV) + 0.2251789E-02 ( 0.061eV) + -0.1364516E-01 ( -0.371eV) + -0.1562255E-01 ( -0.425eV) + -0.2901684E-01 ( -0.790eV) + -0.6290853E-01 ( -1.712eV) + -0.6716937E-01 ( -1.828eV) + -0.7204880E-01 ( -1.961eV) + -0.9099517E-01 ( -2.476eV) + -0.9332762E-01 ( -2.540eV) + -0.9690750E-01 ( -2.637eV) + -0.1155692E+00 ( -3.145eV) + -0.1208371E+00 ( -3.288eV) + -0.1332967E+00 ( -3.627eV) + -0.1382738E+00 ( -3.763eV) + -0.1435558E+00 ( -3.906eV) + -0.1473446E+00 ( -4.009eV) + -0.1666725E+00 ( -4.535eV) + -0.1861021E+00 ( -5.064eV) + -0.2542836E+00 ( -6.919eV) + -0.2623037E+00 ( -7.138eV) + -0.5413440E+00 ( -14.731eV) + -0.5442350E+00 ( -14.810eV) + -0.5469237E+00 ( -14.883eV) + -0.5545222E+00 ( -15.089eV) + -0.6004208E+00 ( -16.338eV) + -0.6050282E+00 ( -16.464eV) + -0.6446175E+00 ( -17.541eV) + -0.6500654E+00 ( -17.689eV) + -0.6675724E+00 ( -18.166eV) + -0.6723369E+00 ( -18.295eV) + -0.7554907E+00 ( -20.558eV) + -0.7602792E+00 ( -20.688eV) + + Total PSPW energy : -0.2078988091E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2692 ) au +|mu| = 0.3203 au, 0.8140 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2692 ) au +|mu| = 0.3203 au, 0.8140 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09503 0.05591 -0.00415 ) + ( 0.07742 0.00223 -0.07658 ) + ( 0.01323 -0.07138 0.00666 ) + =================================================== + |S| = 0.17132E+00 + pressure = 0.346E-01 au + = 0.102E+02 Mbar + = 0.102E+04 GPa + = 0.101E+08 atm + + + dE/da = 0.08927 + dE/db = -0.00052 + dE/dc = 0.00615 + dE/dalpha = 1.16011 + dE/dbeta = 0.08061 + dE/dgamma = -0.69164 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.244030E+00 + main loop : 0.104291E+02 + epilogue : 0.603931E-01 + total : 0.107335E+02 + cputime/step: 0.260727E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.654876E-01 0.163719E-01 + dot products : 0.164062E+01 0.410156E+00 + geodesic : 0.124438E+00 0.311095E-01 + ffm_dgemm : 0.689502E-01 0.172375E-01 + fmf_dgemm : 0.106913E+00 0.267282E-01 + m_diagonalize : 0.240993E-02 0.602484E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262098E-01 0.655246E-02 + local pseudopotentials : 0.946689E-02 0.236672E-02 + non-local pseudopotentials : 0.219917E+01 0.549794E+00 + hartree potentials : 0.977516E-03 0.244379E-03 + ion-ion interaction : 0.122503E+01 0.306259E+00 + structure factors : 0.762684E-01 0.190671E-01 + phase factors : 0.808239E-04 0.202060E-04 + masking and packing : 0.822895E-01 0.205724E-01 + queue fft : 0.423887E+00 0.105972E+00 + queue fft (serial) : 0.219538E+00 0.548844E-01 + queue fft (message passing): 0.179324E+00 0.448310E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:54:12 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 37 -207.89880914 -3.9D-05 0.09503 0.02019 0.00004 0.00022 6356.7 + ok ok + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:54:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99941503818027 48.00000000000001 5.8496181973310968E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.894 -0.646 1.768 > + a2=< -0.368 14.023 0.262 > + a3=< -1.441 0.179 14.957 > + reciprocal: b1=< 0.781 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.116 b= 14.030 c= 15.027 + alpha= 88.107 beta= 82.960 gamma= 95.796 + omega= 1687.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3883 waves 3883 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54770666 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:54:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078560395E+03 -0.55121E-05 0.50155E-03 + 20 -0.2078560689E+03 -0.16941E-05 0.96775E-05 + 30 -0.2078560768E+03 -0.36342E-06 0.20899E-05 + 40 -0.2078560794E+03 -0.19946E-06 0.46831E-06 + 50 -0.2078560805E+03 -0.72680E-07 0.20327E-06 + 60 -0.2078560810E+03 -0.38145E-07 0.60390E-07 + 70 -0.2078560813E+03 -0.18602E-07 0.23101E-07 + 80 -0.2078560814E+03 -0.93089E-08 0.12092E-07 + 90 -0.2078560815E+03 -0.55469E-08 0.88325E-08 + 100 -0.2078560815E+03 -0.18177E-08 0.25282E-08 + 110 -0.2078560815E+03 -0.88926E-09 0.21004E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:55:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078560815E+03 ( -0.98979E+01/ion) + total orbital energy: -0.1697541626E+02 ( -0.35365E+00/electron) + hartree energy : 0.1165313258E+03 ( 0.24277E+01/electron) + exc-corr energy : -0.5065726698E+02 ( -0.10554E+01/electron) + ion-ion energy : -0.8921631621E+02 ( -0.42484E+01/ion) + + kinetic (planewave) : 0.1444269602E+03 ( 0.30089E+01/electron) + V_local (planewave) : -0.3263634126E+03 ( -0.67992E+01/electron) + V_nl (planewave) : -0.2577371720E+01 ( -0.53695E-01/electron) + V_Coul (planewave) : 0.2330626515E+03 ( 0.48555E+01/electron) + V_xc. (planewave) : -0.6552424366E+02 ( -0.13651E+01/electron) + Virial Coefficient : -0.1117536340E+01 + + orbital energies: + 0.1470584E+00 ( 4.002eV) + 0.1262688E+00 ( 3.436eV) + 0.1218473E+00 ( 3.316eV) + 0.1065819E+00 ( 2.900eV) + 0.1037572E+00 ( 2.823eV) + 0.9690163E-01 ( 2.637eV) + 0.9258355E-01 ( 2.519eV) + 0.8527437E-01 ( 2.320eV) + 0.7764078E-01 ( 2.113eV) + 0.7120734E-01 ( 1.938eV) + 0.5586818E-01 ( 1.520eV) + 0.4179310E-01 ( 1.137eV) + 0.3872005E-01 ( 1.054eV) + 0.3661989E-01 ( 0.996eV) + 0.1778044E-01 ( 0.484eV) + 0.1274744E-01 ( 0.347eV) + 0.3174157E-02 ( 0.086eV) + -0.1216423E-01 ( -0.331eV) + -0.1415023E-01 ( -0.385eV) + -0.2708002E-01 ( -0.737eV) + -0.6172716E-01 ( -1.680eV) + -0.6639680E-01 ( -1.807eV) + -0.7166428E-01 ( -1.950eV) + -0.9046252E-01 ( -2.462eV) + -0.9226023E-01 ( -2.511eV) + -0.9670641E-01 ( -2.632eV) + -0.1150123E+00 ( -3.130eV) + -0.1199657E+00 ( -3.264eV) + -0.1318768E+00 ( -3.589eV) + -0.1368059E+00 ( -3.723eV) + -0.1425312E+00 ( -3.879eV) + -0.1461000E+00 ( -3.976eV) + -0.1654339E+00 ( -4.502eV) + -0.1850619E+00 ( -5.036eV) + -0.2526831E+00 ( -6.876eV) + -0.2607723E+00 ( -7.096eV) + -0.5405503E+00 ( -14.709eV) + -0.5433966E+00 ( -14.787eV) + -0.5458515E+00 ( -14.853eV) + -0.5530257E+00 ( -15.049eV) + -0.6005987E+00 ( -16.343eV) + -0.6052077E+00 ( -16.469eV) + -0.6441576E+00 ( -17.529eV) + -0.6497716E+00 ( -17.681eV) + -0.6668578E+00 ( -18.146eV) + -0.6716336E+00 ( -18.276eV) + -0.7544276E+00 ( -20.529eV) + -0.7591990E+00 ( -20.659eV) + + Total PSPW energy : -0.2078560815E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0674, 0.1570, 0.2676 ) au +|mu| = 0.3175 au, 0.8069 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0674, 0.1570, 0.2676 ) au +|mu| = 0.3175 au, 0.8069 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550897E+01 + main loop : 0.958928E+02 + epilogue : 0.583730E-01 + total : 0.101460E+03 + cputime/step: 0.396251E+00 ( 242 evalulations, 105 linesearches) + + +Time spent doing total step + FFTs : 0.531927E+00 0.219804E-02 + dot products : 0.299718E+02 0.123850E+00 + geodesic : 0.188552E+02 0.779142E-01 + ffm_dgemm : 0.535992E+01 0.221484E-01 + fmf_dgemm : 0.135496E+02 0.559901E-01 + m_diagonalize : 0.120148E+00 0.496478E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.158504E+01 0.654974E-02 + local pseudopotentials : 0.125694E-02 0.519398E-05 + non-local pseudopotentials : 0.332137E+02 0.137247E+00 + hartree potentials : 0.566976E-01 0.234288E-03 + ion-ion interaction : 0.323579E+01 0.133710E-01 + structure factors : 0.659595E+00 0.272560E-02 + phase factors : 0.860691E-04 0.355657E-06 + masking and packing : 0.262567E+01 0.108499E-01 + queue fft : 0.249365E+02 0.103044E+00 + queue fft (serial) : 0.131620E+02 0.543883E-01 + queue fft (message passing): 0.103247E+02 0.426638E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:55:54 2011 <<< + Line search: + step= 1.00 grad=-5.0D-03 hess= 4.8D-02 energy= -207.856082 mode=bracket + new step= 0.05 predicted energy= -207.898940 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:55:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.923 -0.638 1.777 > + a2=< -0.362 14.028 0.257 > + a3=< -1.441 0.173 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.145 b= 14.035 c= 15.044 + alpha= 88.156 beta= 82.930 gamma= 95.706 + omega= 1696.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3913 waves 3913 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3913 waves 3913 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54986544 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:55:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078947960E+03 -0.53705E-05 0.51795E-03 + 20 -0.2078948232E+03 -0.16524E-05 0.82225E-05 + 30 -0.2078948312E+03 -0.38045E-06 0.22682E-05 + 40 -0.2078948339E+03 -0.20395E-06 0.46242E-06 + 50 -0.2078948350E+03 -0.73285E-07 0.19648E-06 + 60 -0.2078948356E+03 -0.39880E-07 0.54458E-07 + 70 -0.2078948358E+03 -0.19263E-07 0.22824E-07 + 80 -0.2078948360E+03 -0.10098E-07 0.12854E-07 + 90 -0.2078948360E+03 -0.57752E-08 0.91809E-08 + 100 -0.2078948361E+03 -0.19458E-08 0.26348E-08 + 110 -0.2078948361E+03 -0.90326E-09 0.20315E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:57:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078948361E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1707754266E+02 ( -0.35578E+00/electron) + hartree energy : 0.1165897450E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063344594E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8908787769E+02 ( -0.42423E+01/ion) + + kinetic (planewave) : 0.1443629285E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265125085E+03 ( -0.68023E+01/electron) + V_nl (planewave) : -0.2613677477E+01 ( -0.54452E-01/electron) + V_Coul (planewave) : 0.2331794901E+03 ( 0.48579E+01/electron) + V_xc. (planewave) : -0.6549377524E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118295901E+01 + + orbital energies: + 0.1446628E+00 ( 3.937eV) + 0.1242153E+00 ( 3.380eV) + 0.1201000E+00 ( 3.268eV) + 0.1052713E+00 ( 2.865eV) + 0.1021942E+00 ( 2.781eV) + 0.9501495E-01 ( 2.586eV) + 0.9073576E-01 ( 2.469eV) + 0.8396963E-01 ( 2.285eV) + 0.7632772E-01 ( 2.077eV) + 0.7010310E-01 ( 1.908eV) + 0.5505687E-01 ( 1.498eV) + 0.4028928E-01 ( 1.096eV) + 0.3770725E-01 ( 1.026eV) + 0.3541514E-01 ( 0.964eV) + 0.1716208E-01 ( 0.467eV) + 0.1186573E-01 ( 0.323eV) + 0.2326379E-02 ( 0.063eV) + -0.1354802E-01 ( -0.369eV) + -0.1550198E-01 ( -0.422eV) + -0.2889400E-01 ( -0.786eV) + -0.6276410E-01 ( -1.708eV) + -0.6713028E-01 ( -1.827eV) + -0.7205000E-01 ( -1.961eV) + -0.9099341E-01 ( -2.476eV) + -0.9326040E-01 ( -2.538eV) + -0.9693847E-01 ( -2.638eV) + -0.1155931E+00 ( -3.145eV) + -0.1208645E+00 ( -3.289eV) + -0.1331566E+00 ( -3.623eV) + -0.1380858E+00 ( -3.758eV) + -0.1434605E+00 ( -3.904eV) + -0.1472219E+00 ( -4.006eV) + -0.1666336E+00 ( -4.534eV) + -0.1860566E+00 ( -5.063eV) + -0.2542041E+00 ( -6.917eV) + -0.2622471E+00 ( -7.136eV) + -0.5413561E+00 ( -14.731eV) + -0.5442428E+00 ( -14.810eV) + -0.5468837E+00 ( -14.882eV) + -0.5544235E+00 ( -15.087eV) + -0.6004879E+00 ( -16.340eV) + -0.6050958E+00 ( -16.466eV) + -0.6445414E+00 ( -17.539eV) + -0.6499935E+00 ( -17.687eV) + -0.6675474E+00 ( -18.165eV) + -0.6723169E+00 ( -18.295eV) + -0.7554496E+00 ( -20.557eV) + -0.7602458E+00 ( -20.688eV) + + Total PSPW energy : -0.2078948361E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1588, 0.2704 ) au +|mu| = 0.3214 au, 0.8169 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1588, 0.2704 ) au +|mu| = 0.3214 au, 0.8169 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545210E+01 + main loop : 0.995463E+02 + epilogue : 0.581589E-01 + total : 0.105057E+03 + cputime/step: 0.401396E+00 ( 248 evalulations, 105 linesearches) + + +Time spent doing total step + FFTs : 0.542361E+00 0.218694E-02 + dot products : 0.316623E+02 0.127670E+00 + geodesic : 0.204113E+02 0.823037E-01 + ffm_dgemm : 0.544789E+01 0.219673E-01 + fmf_dgemm : 0.138157E+02 0.557083E-01 + m_diagonalize : 0.120848E+00 0.487289E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.162363E+01 0.654688E-02 + local pseudopotentials : 0.124192E-02 0.500775E-05 + non-local pseudopotentials : 0.343474E+02 0.138498E+00 + hartree potentials : 0.580177E-01 0.233942E-03 + ion-ion interaction : 0.323747E+01 0.130543E-01 + structure factors : 0.677276E+00 0.273095E-02 + phase factors : 0.848770E-04 0.342246E-06 + masking and packing : 0.264638E+01 0.106709E-01 + queue fft : 0.254686E+02 0.102696E+00 + queue fft (serial) : 0.134912E+02 0.544000E-01 + queue fft (message passing): 0.104571E+02 0.421658E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:57:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:57:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.035 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.702 + omega= 1696.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54995462 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:57:44 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962954E+03 -0.43696E-07 0.15959E-05 + 20 -0.2078962956E+03 -0.89825E-08 0.50224E-07 + 30 -0.2078962956E+03 -0.19329E-08 0.91202E-08 + 40 -0.2078962956E+03 -0.91650E-09 0.27764E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078962956E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708175694E+02 ( -0.35587E+00/electron) + hartree energy : 0.1165920426E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063243599E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908254223E+02 ( -0.42420E+01/ion) + + kinetic (planewave) : 0.1443606035E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265183515E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2615612102E+01 ( -0.54492E-01/electron) + V_Coul (planewave) : 0.2331840853E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549248218E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118326999E+01 + + orbital energies: + 0.1445607E+00 ( 3.934eV) + 0.1241341E+00 ( 3.378eV) + 0.1200223E+00 ( 3.266eV) + 0.1052578E+00 ( 2.864eV) + 0.1021307E+00 ( 2.779eV) + 0.9493026E-01 ( 2.583eV) + 0.9064949E-01 ( 2.467eV) + 0.8393185E-01 ( 2.284eV) + 0.7629175E-01 ( 2.076eV) + 0.7006974E-01 ( 1.907eV) + 0.5505657E-01 ( 1.498eV) + 0.4020574E-01 ( 1.094eV) + 0.3766603E-01 ( 1.025eV) + 0.3535012E-01 ( 0.962eV) + 0.1716768E-01 ( 0.467eV) + 0.1183932E-01 ( 0.322eV) + 0.2311355E-02 ( 0.063eV) + -0.1359939E-01 ( -0.370eV) + -0.1557357E-01 ( -0.424eV) + -0.2899799E-01 ( -0.789eV) + -0.6286035E-01 ( -1.711eV) + -0.6716467E-01 ( -1.828eV) + -0.7206064E-01 ( -1.961eV) + -0.9099371E-01 ( -2.476eV) + -0.9330587E-01 ( -2.539eV) + -0.9691412E-01 ( -2.637eV) + -0.1155787E+00 ( -3.145eV) + -0.1208573E+00 ( -3.289eV) + -0.1332533E+00 ( -3.626eV) + -0.1382385E+00 ( -3.762eV) + -0.1435335E+00 ( -3.906eV) + -0.1473184E+00 ( -4.009eV) + -0.1666537E+00 ( -4.535eV) + -0.1860807E+00 ( -5.064eV) + -0.2542536E+00 ( -6.919eV) + -0.2622937E+00 ( -7.137eV) + -0.5413605E+00 ( -14.731eV) + -0.5442557E+00 ( -14.810eV) + -0.5469371E+00 ( -14.883eV) + -0.5545172E+00 ( -15.089eV) + -0.6004493E+00 ( -16.339eV) + -0.6050546E+00 ( -16.465eV) + -0.6446059E+00 ( -17.541eV) + -0.6500536E+00 ( -17.689eV) + -0.6675780E+00 ( -18.166eV) + -0.6723395E+00 ( -18.295eV) + -0.7554931E+00 ( -20.558eV) + -0.7602775E+00 ( -20.688eV) + + Total PSPW energy : -0.2078962956E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0704, 0.1583, 0.2691 ) au +|mu| = 0.3200 au, 0.8134 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0704, 0.1583, 0.2691 ) au +|mu| = 0.3200 au, 0.8134 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544176E+01 + main loop : 0.321269E+02 + epilogue : 0.580420E-01 + total : 0.376267E+02 + cputime/step: 0.401586E+00 ( 80 evalulations, 34 linesearches) + + +Time spent doing total step + FFTs : 0.178716E+00 0.223395E-02 + dot products : 0.100290E+02 0.125362E+00 + geodesic : 0.604365E+01 0.755456E-01 + ffm_dgemm : 0.178373E+01 0.222967E-01 + fmf_dgemm : 0.442963E+01 0.553703E-01 + m_diagonalize : 0.394158E-01 0.492698E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.523467E+00 0.654334E-02 + local pseudopotentials : 0.122619E-02 0.153273E-04 + non-local pseudopotentials : 0.113143E+02 0.141429E+00 + hartree potentials : 0.186720E-01 0.233400E-03 + ion-ion interaction : 0.118070E+01 0.147587E-01 + structure factors : 0.235110E+00 0.293887E-02 + phase factors : 0.832081E-04 0.104010E-05 + masking and packing : 0.892313E+00 0.111539E-01 + queue fft : 0.831849E+01 0.103981E+00 + queue fft (serial) : 0.436157E+01 0.545196E-01 + queue fft (message passing): 0.346237E+01 0.432796E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:16 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.045 + alpha= 88.159 beta= 82.928 gamma= 95.700 + omega= 1697.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55001405 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:58:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078987430E+03 -0.71661E-07 0.19957E-05 + 20 -0.2078987433E+03 -0.11804E-07 0.58343E-07 + 30 -0.2078987434E+03 -0.40360E-08 0.81798E-08 + 40 -0.2078987434E+03 -0.95253E-09 0.33826E-08 + 50 -0.2078987434E+03 -0.87519E-09 0.10370E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:58:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078987434E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708501197E+02 ( -0.35594E+00/electron) + hartree energy : 0.1165947036E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5063207519E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907898510E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443628058E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265262465E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2618946103E+01 ( -0.54561E-01/electron) + V_Coul (planewave) : 0.2331894072E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6549203242E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118347741E+01 + + orbital energies: + 0.1445055E+00 ( 3.932eV) + 0.1240891E+00 ( 3.377eV) + 0.1199778E+00 ( 3.265eV) + 0.1052833E+00 ( 2.865eV) + 0.1020087E+00 ( 2.776eV) + 0.9488461E-01 ( 2.582eV) + 0.9058647E-01 ( 2.465eV) + 0.8382316E-01 ( 2.281eV) + 0.7629030E-01 ( 2.076eV) + 0.6999138E-01 ( 1.905eV) + 0.5505798E-01 ( 1.498eV) + 0.4019164E-01 ( 1.094eV) + 0.3766310E-01 ( 1.025eV) + 0.3531994E-01 ( 0.961eV) + 0.1700827E-01 ( 0.463eV) + 0.1175559E-01 ( 0.320eV) + 0.2240585E-02 ( 0.061eV) + -0.1365953E-01 ( -0.372eV) + -0.1564308E-01 ( -0.426eV) + -0.2904017E-01 ( -0.790eV) + -0.6292138E-01 ( -1.712eV) + -0.6718233E-01 ( -1.828eV) + -0.7205261E-01 ( -1.961eV) + -0.9100149E-01 ( -2.476eV) + -0.9334039E-01 ( -2.540eV) + -0.9691377E-01 ( -2.637eV) + -0.1155762E+00 ( -3.145eV) + -0.1208501E+00 ( -3.289eV) + -0.1333103E+00 ( -3.628eV) + -0.1382873E+00 ( -3.763eV) + -0.1435694E+00 ( -3.907eV) + -0.1473591E+00 ( -4.010eV) + -0.1666886E+00 ( -4.536eV) + -0.1861164E+00 ( -5.065eV) + -0.2543072E+00 ( -6.920eV) + -0.2623285E+00 ( -7.138eV) + -0.5413621E+00 ( -14.731eV) + -0.5442539E+00 ( -14.810eV) + -0.5469464E+00 ( -14.883eV) + -0.5545499E+00 ( -15.090eV) + -0.6004282E+00 ( -16.339eV) + -0.6050356E+00 ( -16.464eV) + -0.6446281E+00 ( -17.541eV) + -0.6500782E+00 ( -17.690eV) + -0.6675896E+00 ( -18.166eV) + -0.6723553E+00 ( -18.296eV) + -0.7555086E+00 ( -20.559eV) + -0.7602998E+00 ( -20.689eV) + + Total PSPW energy : -0.2078987434E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2693 ) au +|mu| = 0.3204 au, 0.8143 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2693 ) au +|mu| = 0.3204 au, 0.8143 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545551E+01 + main loop : 0.369055E+02 + epilogue : 0.579870E-01 + total : 0.424190E+02 + cputime/step: 0.396833E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.206870E+00 0.222441E-02 + dot products : 0.112404E+02 0.120864E+00 + geodesic : 0.662727E+01 0.712610E-01 + ffm_dgemm : 0.213681E+01 0.229765E-01 + fmf_dgemm : 0.531550E+01 0.571560E-01 + m_diagonalize : 0.473876E-01 0.509544E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.609439E+00 0.655311E-02 + local pseudopotentials : 0.125194E-02 0.134617E-04 + non-local pseudopotentials : 0.130405E+02 0.140221E+00 + hartree potentials : 0.214226E-01 0.230351E-03 + ion-ion interaction : 0.147169E+01 0.158246E-01 + structure factors : 0.279047E+00 0.300050E-02 + phase factors : 0.779629E-04 0.838310E-06 + masking and packing : 0.101531E+01 0.109173E-01 + queue fft : 0.954480E+01 0.102632E+00 + queue fft (serial) : 0.507904E+01 0.546133E-01 + queue fft (message passing): 0.391232E+01 0.420679E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:58:59 2011 <<< +warning: line search wanted E= -207.898940 found E= -207.894836 Giving up search, set alpha= 0.01 + + -------- + Step 38 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34252992 6.94444574 4.92125438 + 2 Si 14.0000 4.77896881 6.61912125 12.08678825 + 3 Si 14.0000 1.22674148 11.61949003 5.01007021 + 4 Si 14.0000 4.89475726 1.94407697 11.99797242 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22061974 11.54412910 16.07584559 + 7 Mg 12.0000 3.90087900 2.01943789 0.93219705 + 8 O 8.0000 1.10642528 11.59872396 2.32879719 + 9 O 8.0000 5.01507346 1.96484304 14.67924544 + 10 O 8.0000 5.11961562 8.93751830 3.09615333 + 11 O 8.0000 1.00188312 4.62604870 13.91188930 + 12 O 8.0000 1.21824412 6.92512767 2.24141254 + 13 O 8.0000 4.90325461 6.63843932 14.76663009 + 14 O 8.0000 -0.67993615 13.07576701 5.48596697 + 15 O 8.0000 6.80143489 0.48779999 11.52207566 + 16 O 8.0000 3.28922002 12.50717278 6.39017954 + 17 O 8.0000 2.83227871 1.05639421 10.61786310 + 18 O 8.0000 1.18039996 9.30300331 5.82049974 + 19 O 8.0000 4.94109878 4.26056368 11.18754290 + 20 H 1.0000 5.16309190 8.96156179 4.48932825 + 21 H 1.0000 0.95840683 4.60200521 12.51871439 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.924 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + a= 8.146 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.701 + omega= 1696.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:58:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996705356808 47.99999999999999 3.2946431922198371E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.701 + omega= 1696.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54996948 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962622E+03 -0.68078E-07 0.15930E-05 + 20 -0.2078962625E+03 -0.11051E-07 0.53095E-07 + 30 -0.2078962626E+03 -0.31438E-08 0.71697E-08 + 40 -0.2078962626E+03 -0.56291E-09 0.21570E-08 + 50 -0.2078962626E+03 -0.48341E-09 0.47658E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 08:59:42 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078962626E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708275349E+02 ( -0.35589E+00/electron) + hartree energy : 0.1165918297E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063219014E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908165295E+02 ( -0.42420E+01/ion) + + kinetic (planewave) : 0.1443592645E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265181795E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2615334215E+01 ( -0.54486E-01/electron) + V_Coul (planewave) : 0.2331836595E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549216372E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118334999E+01 + + orbital energies: + 0.1445412E+00 ( 3.933eV) + 0.1241187E+00 ( 3.377eV) + 0.1200087E+00 ( 3.266eV) + 0.1052422E+00 ( 2.864eV) + 0.1021164E+00 ( 2.779eV) + 0.9491693E-01 ( 2.583eV) + 0.9064027E-01 ( 2.466eV) + 0.8391659E-01 ( 2.284eV) + 0.7627997E-01 ( 2.076eV) + 0.7005492E-01 ( 1.906eV) + 0.5504610E-01 ( 1.498eV) + 0.4019536E-01 ( 1.094eV) + 0.3765544E-01 ( 1.025eV) + 0.3534054E-01 ( 0.962eV) + 0.1715853E-01 ( 0.467eV) + 0.1183051E-01 ( 0.322eV) + 0.2302574E-02 ( 0.063eV) + -0.1360973E-01 ( -0.370eV) + -0.1558429E-01 ( -0.424eV) + -0.2900713E-01 ( -0.789eV) + -0.6286622E-01 ( -1.711eV) + -0.6717168E-01 ( -1.828eV) + -0.7206585E-01 ( -1.961eV) + -0.9100067E-01 ( -2.476eV) + -0.9331223E-01 ( -2.539eV) + -0.9691923E-01 ( -2.637eV) + -0.1155874E+00 ( -3.145eV) + -0.1208651E+00 ( -3.289eV) + -0.1332627E+00 ( -3.626eV) + -0.1382470E+00 ( -3.762eV) + -0.1435419E+00 ( -3.906eV) + -0.1473260E+00 ( -4.009eV) + -0.1666604E+00 ( -4.535eV) + -0.1860864E+00 ( -5.064eV) + -0.2542668E+00 ( -6.919eV) + -0.2623037E+00 ( -7.138eV) + -0.5413774E+00 ( -14.732eV) + -0.5442718E+00 ( -14.811eV) + -0.5469529E+00 ( -14.883eV) + -0.5545277E+00 ( -15.090eV) + -0.6004591E+00 ( -16.339eV) + -0.6050639E+00 ( -16.465eV) + -0.6446169E+00 ( -17.541eV) + -0.6500633E+00 ( -17.689eV) + -0.6675871E+00 ( -18.166eV) + -0.6723467E+00 ( -18.296eV) + -0.7555045E+00 ( -20.558eV) + -0.7602860E+00 ( -20.689eV) + + Total PSPW energy : -0.2078962626E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0704, 0.1582, 0.2689 ) au +|mu| = 0.3199 au, 0.8130 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0704, 0.1582, 0.2689 ) au +|mu| = 0.3199 au, 0.8130 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09561 0.05651 -0.00419 ) + ( 0.07842 0.00283 -0.07676 ) + ( 0.01329 -0.07142 0.00654 ) + =================================================== + |S| = 0.17240E+00 + pressure = 0.350E-01 au + = 0.103E+02 Mbar + = 0.103E+04 GPa + = 0.102E+08 atm + + + dE/da = 0.08976 + dE/db = 0.00007 + dE/dc = 0.00603 + dE/dalpha = 1.16280 + dE/dbeta = 0.08140 + dE/dgamma = -0.70013 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551537E+01 + main loop : 0.466607E+02 + epilogue : 0.589991E-01 + total : 0.522351E+02 + cputime/step: 0.481038E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.266521E+00 0.274764E-02 + dot products : 0.128510E+02 0.132484E+00 + geodesic : 0.665480E+01 0.686062E-01 + ffm_dgemm : 0.214265E+01 0.220891E-01 + fmf_dgemm : 0.533569E+01 0.550071E-01 + m_diagonalize : 0.476429E-01 0.491164E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.636467E+00 0.656152E-02 + local pseudopotentials : 0.940084E-02 0.969159E-04 + non-local pseudopotentials : 0.151196E+02 0.155872E+00 + hartree potentials : 0.226402E-01 0.233404E-03 + ion-ion interaction : 0.240852E+01 0.248301E-01 + structure factors : 0.324447E+00 0.334482E-02 + phase factors : 0.860691E-04 0.887310E-06 + masking and packing : 0.109146E+01 0.112521E-01 + queue fft : 0.100364E+02 0.103468E+00 + queue fft (serial) : 0.528126E+01 0.544460E-01 + queue fft (message passing): 0.415901E+01 0.428763E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 08:59:51 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 38 -207.89626260 2.5D-03 0.09561 0.02032 0.00003 0.00020 6695.5 + ok ok + + Taking step in negative mode 1 eval=-1.4D+00 grad= 1.6D-02 step=-1.2D-02 + Limiting step in negative mode 2 eval=-1.1D-01 grad= 1.0D-01 step=-9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 08:59:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99940631246897 48.00000000000000 5.9368753102972960E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.880 -0.649 1.772 > + a2=< -0.367 14.027 0.260 > + a3=< -1.441 0.177 14.962 > + reciprocal: b1=< 0.782 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.103 b= 14.034 c= 15.032 + alpha= 88.127 beta= 82.903 gamma= 95.824 + omega= 1685.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3881 waves 3881 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3881 waves 3881 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54625894 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 08:59:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078501953E+03 -0.10553E-04 0.84151E-03 + 20 -0.2078502573E+03 -0.35153E-05 0.23493E-04 + 30 -0.2078502723E+03 -0.65778E-06 0.37727E-05 + 40 -0.2078502771E+03 -0.36779E-06 0.89152E-06 + 50 -0.2078502795E+03 -0.17550E-06 0.39414E-06 + 60 -0.2078502808E+03 -0.10260E-06 0.12250E-06 + 70 -0.2078502815E+03 -0.47139E-07 0.61799E-07 + 80 -0.2078502818E+03 -0.21614E-07 0.28946E-07 + 90 -0.2078502819E+03 -0.11454E-07 0.18613E-07 + 100 -0.2078502820E+03 -0.28655E-08 0.41736E-08 + 110 -0.2078502820E+03 -0.96162E-09 0.57091E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:01:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078502820E+03 ( -0.98976E+01/ion) + total orbital energy: -0.1695109690E+02 ( -0.35315E+00/electron) + hartree energy : 0.1165639648E+03 ( 0.24284E+01/electron) + exc-corr energy : -0.5066109113E+02 ( -0.10554E+01/electron) + ion-ion energy : -0.8920306086E+02 ( -0.42478E+01/ion) + + kinetic (planewave) : 0.1444397602E+03 ( 0.30092E+01/electron) + V_local (planewave) : -0.3264166815E+03 ( -0.68003E+01/electron) + V_nl (planewave) : -0.2573173580E+01 ( -0.53608E-01/electron) + V_Coul (planewave) : 0.2331279295E+03 ( 0.48568E+01/electron) + V_xc. (planewave) : -0.6552893163E+02 ( -0.13652E+01/electron) + Virial Coefficient : -0.1117357554E+01 + + orbital energies: + 0.1476012E+00 ( 4.016eV) + 0.1266525E+00 ( 3.446eV) + 0.1222775E+00 ( 3.327eV) + 0.1068370E+00 ( 2.907eV) + 0.1039653E+00 ( 2.829eV) + 0.9758346E-01 ( 2.655eV) + 0.9301929E-01 ( 2.531eV) + 0.8550434E-01 ( 2.327eV) + 0.7782822E-01 ( 2.118eV) + 0.7146851E-01 ( 1.945eV) + 0.5598186E-01 ( 1.523eV) + 0.4229950E-01 ( 1.151eV) + 0.3892814E-01 ( 1.059eV) + 0.3688000E-01 ( 1.004eV) + 0.1776365E-01 ( 0.483eV) + 0.1280920E-01 ( 0.349eV) + 0.3185777E-02 ( 0.087eV) + -0.1192491E-01 ( -0.324eV) + -0.1400851E-01 ( -0.381eV) + -0.2669192E-01 ( -0.726eV) + -0.6139430E-01 ( -1.671eV) + -0.6598608E-01 ( -1.796eV) + -0.7158428E-01 ( -1.948eV) + -0.9053348E-01 ( -2.464eV) + -0.9214402E-01 ( -2.507eV) + -0.9676808E-01 ( -2.633eV) + -0.1150713E+00 ( -3.131eV) + -0.1197236E+00 ( -3.258eV) + -0.1316415E+00 ( -3.582eV) + -0.1363005E+00 ( -3.709eV) + -0.1422738E+00 ( -3.871eV) + -0.1456017E+00 ( -3.962eV) + -0.1650860E+00 ( -4.492eV) + -0.1847626E+00 ( -5.028eV) + -0.2522023E+00 ( -6.863eV) + -0.2602871E+00 ( -7.083eV) + -0.5403198E+00 ( -14.703eV) + -0.5431827E+00 ( -14.781eV) + -0.5456017E+00 ( -14.847eV) + -0.5523497E+00 ( -15.030eV) + -0.6008877E+00 ( -16.351eV) + -0.6054881E+00 ( -16.476eV) + -0.6440755E+00 ( -17.526eV) + -0.6496436E+00 ( -17.678eV) + -0.6665770E+00 ( -18.139eV) + -0.6713167E+00 ( -18.268eV) + -0.7539839E+00 ( -20.517eV) + -0.7587215E+00 ( -20.646eV) + + Total PSPW energy : -0.2078502820E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0673, 0.1566, 0.2661 ) au +|mu| = 0.3160 au, 0.8031 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0673, 0.1566, 0.2661 ) au +|mu| = 0.3160 au, 0.8031 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548444E+01 + main loop : 0.968785E+02 + epilogue : 0.584509E-01 + total : 0.102421E+03 + cputime/step: 0.398677E+00 ( 243 evalulations, 107 linesearches) + + +Time spent doing total step + FFTs : 0.531682E+00 0.218799E-02 + dot products : 0.305473E+02 0.125709E+00 + geodesic : 0.194968E+02 0.802338E-01 + ffm_dgemm : 0.545731E+01 0.224581E-01 + fmf_dgemm : 0.137187E+02 0.564557E-01 + m_diagonalize : 0.123239E+00 0.507157E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.159320E+01 0.655640E-02 + local pseudopotentials : 0.123000E-02 0.506173E-05 + non-local pseudopotentials : 0.334737E+02 0.137752E+00 + hartree potentials : 0.570004E-01 0.234570E-03 + ion-ion interaction : 0.323560E+01 0.133152E-01 + structure factors : 0.661141E+00 0.272075E-02 + phase factors : 0.827312E-04 0.340458E-06 + masking and packing : 0.259968E+01 0.106983E-01 + queue fft : 0.248891E+02 0.102424E+00 + queue fft (serial) : 0.132219E+02 0.544110E-01 + queue fft (message passing): 0.101566E+02 0.417966E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:01:33 2011 <<< + Line search: + step= 0.50 grad=-1.2D-02 hess= 2.1D-01 energy= -207.850282 mode=bracket + new step= 0.03 predicted energy= -207.896445 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:01:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.922 -0.639 1.777 > + a2=< -0.362 14.028 0.257 > + a3=< -1.441 0.173 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.144 b= 14.035 c= 15.044 + alpha= 88.156 beta= 82.928 gamma= 95.709 + omega= 1696.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3912 waves 3912 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3912 waves 3912 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54975169 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:01:39 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078932955E+03 -0.99856E-05 0.83544E-03 + 20 -0.2078933512E+03 -0.33466E-05 0.19386E-04 + 30 -0.2078933661E+03 -0.65849E-06 0.40375E-05 + 40 -0.2078933707E+03 -0.36278E-06 0.80296E-06 + 50 -0.2078933730E+03 -0.15702E-06 0.37741E-06 + 60 -0.2078933741E+03 -0.81330E-07 0.10569E-06 + 70 -0.2078933747E+03 -0.37562E-07 0.50237E-07 + 80 -0.2078933749E+03 -0.19751E-07 0.22752E-07 + 90 -0.2078933751E+03 -0.11365E-07 0.17374E-07 + 100 -0.2078933751E+03 -0.33866E-08 0.49793E-08 + 110 -0.2078933752E+03 -0.76253E-09 0.11551E-08 + 120 -0.2078933752E+03 -0.65863E-09 0.53450E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:03:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078933752E+03 ( -0.98997E+01/ion) + total orbital energy: -0.1707620918E+02 ( -0.35575E+00/electron) + hartree energy : 0.1165887127E+03 ( 0.24289E+01/electron) + exc-corr energy : -0.5063379891E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8908886078E+02 ( -0.42423E+01/ion) + + kinetic (planewave) : 0.1443623470E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265102257E+03 ( -0.68023E+01/electron) + V_nl (planewave) : -0.2611549401E+01 ( -0.54407E-01/electron) + V_Coul (planewave) : 0.2331774253E+03 ( 0.48579E+01/electron) + V_xc. (planewave) : -0.6549420638E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118287140E+01 + + orbital energies: + 0.1447405E+00 ( 3.939eV) + 0.1243521E+00 ( 3.384eV) + 0.1202331E+00 ( 3.272eV) + 0.1052325E+00 ( 2.864eV) + 0.1021915E+00 ( 2.781eV) + 0.9502951E-01 ( 2.586eV) + 0.9081077E-01 ( 2.471eV) + 0.8394234E-01 ( 2.284eV) + 0.7635401E-01 ( 2.078eV) + 0.7009295E-01 ( 1.907eV) + 0.5500241E-01 ( 1.497eV) + 0.4035148E-01 ( 1.098eV) + 0.3772330E-01 ( 1.027eV) + 0.3550963E-01 ( 0.966eV) + 0.1713117E-01 ( 0.466eV) + 0.1183669E-01 ( 0.322eV) + 0.2304259E-02 ( 0.063eV) + -0.1352952E-01 ( -0.368eV) + -0.1547832E-01 ( -0.421eV) + -0.2881964E-01 ( -0.784eV) + -0.6274579E-01 ( -1.707eV) + -0.6713264E-01 ( -1.827eV) + -0.7210129E-01 ( -1.962eV) + -0.9103096E-01 ( -2.477eV) + -0.9324238E-01 ( -2.537eV) + -0.9698286E-01 ( -2.639eV) + -0.1156338E+00 ( -3.147eV) + -0.1208577E+00 ( -3.289eV) + -0.1331367E+00 ( -3.623eV) + -0.1380600E+00 ( -3.757eV) + -0.1434391E+00 ( -3.903eV) + -0.1471533E+00 ( -4.004eV) + -0.1665912E+00 ( -4.533eV) + -0.1860131E+00 ( -5.062eV) + -0.2541665E+00 ( -6.916eV) + -0.2621825E+00 ( -7.134eV) + -0.5414224E+00 ( -14.733eV) + -0.5442942E+00 ( -14.811eV) + -0.5468900E+00 ( -14.882eV) + -0.5543327E+00 ( -15.084eV) + -0.6005711E+00 ( -16.343eV) + -0.6051766E+00 ( -16.468eV) + -0.6445507E+00 ( -17.539eV) + -0.6499873E+00 ( -17.687eV) + -0.6675203E+00 ( -18.164eV) + -0.6722746E+00 ( -18.294eV) + -0.7554289E+00 ( -20.556eV) + -0.7601967E+00 ( -20.686eV) + + Total PSPW energy : -0.2078933752E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1584, 0.2690 ) au +|mu| = 0.3200 au, 0.8134 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1584, 0.2690 ) au +|mu| = 0.3200 au, 0.8134 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545009E+01 + main loop : 0.101653E+03 + epilogue : 0.644500E-01 + total : 0.107168E+03 + cputime/step: 0.394005E+00 ( 258 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.564319E+00 0.218728E-02 + dot products : 0.319894E+02 0.123990E+00 + geodesic : 0.198379E+02 0.768911E-01 + ffm_dgemm : 0.564736E+01 0.218890E-01 + fmf_dgemm : 0.139161E+02 0.539382E-01 + m_diagonalize : 0.127301E+00 0.493415E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.168927E+01 0.654756E-02 + local pseudopotentials : 0.132179E-02 0.512323E-05 + non-local pseudopotentials : 0.350959E+02 0.136030E+00 + hartree potentials : 0.603540E-01 0.233930E-03 + ion-ion interaction : 0.353338E+01 0.136953E-01 + structure factors : 0.722133E+00 0.279896E-02 + phase factors : 0.751019E-04 0.291092E-06 + masking and packing : 0.276517E+01 0.107177E-01 + queue fft : 0.265379E+02 0.102860E+00 + queue fft (serial) : 0.141214E+02 0.547342E-01 + queue fft (message passing): 0.108514E+02 0.420596E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:03:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:03:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.035 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.703 + omega= 1696.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54991505 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:03:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078963526E+03 -0.13132E-06 0.36038E-05 + 20 -0.2078963533E+03 -0.34012E-07 0.26103E-06 + 30 -0.2078963535E+03 -0.94363E-08 0.31619E-07 + 40 -0.2078963536E+03 -0.51183E-08 0.84492E-08 + 50 -0.2078963536E+03 -0.16523E-08 0.55591E-08 + 60 -0.2078963536E+03 -0.97134E-09 0.43428E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078963536E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708056409E+02 ( -0.35585E+00/electron) + hartree energy : 0.1165924831E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063279515E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908345527E+02 ( -0.42421E+01/ion) + + kinetic (planewave) : 0.1443626081E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265192389E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2615955561E+01 ( -0.54499E-01/electron) + V_Coul (planewave) : 0.2331849662E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549294402E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118317093E+01 + + orbital energies: + 0.1445793E+00 ( 3.934eV) + 0.1241491E+00 ( 3.378eV) + 0.1200427E+00 ( 3.267eV) + 0.1052669E+00 ( 2.864eV) + 0.1021450E+00 ( 2.780eV) + 0.9495330E-01 ( 2.584eV) + 0.9067278E-01 ( 2.467eV) + 0.8394347E-01 ( 2.284eV) + 0.7630544E-01 ( 2.076eV) + 0.7008172E-01 ( 1.907eV) + 0.5506299E-01 ( 1.498eV) + 0.4022584E-01 ( 1.095eV) + 0.3767349E-01 ( 1.025eV) + 0.3536765E-01 ( 0.962eV) + 0.1717306E-01 ( 0.467eV) + 0.1184649E-01 ( 0.322eV) + 0.2318213E-02 ( 0.063eV) + -0.1358935E-01 ( -0.370eV) + -0.1555460E-01 ( -0.423eV) + -0.2897198E-01 ( -0.788eV) + -0.6285095E-01 ( -1.710eV) + -0.6715640E-01 ( -1.827eV) + -0.7206220E-01 ( -1.961eV) + -0.9099430E-01 ( -2.476eV) + -0.9329587E-01 ( -2.539eV) + -0.9691374E-01 ( -2.637eV) + -0.1155789E+00 ( -3.145eV) + -0.1208471E+00 ( -3.288eV) + -0.1332432E+00 ( -3.626eV) + -0.1382279E+00 ( -3.761eV) + -0.1435215E+00 ( -3.905eV) + -0.1473042E+00 ( -4.008eV) + -0.1666399E+00 ( -4.535eV) + -0.1860677E+00 ( -5.063eV) + -0.2542339E+00 ( -6.918eV) + -0.2622665E+00 ( -7.137eV) + -0.5413502E+00 ( -14.731eV) + -0.5442423E+00 ( -14.810eV) + -0.5469187E+00 ( -14.883eV) + -0.5544835E+00 ( -15.088eV) + -0.6004513E+00 ( -16.339eV) + -0.6050553E+00 ( -16.465eV) + -0.6446027E+00 ( -17.541eV) + -0.6500425E+00 ( -17.689eV) + -0.6675668E+00 ( -18.166eV) + -0.6723223E+00 ( -18.295eV) + -0.7554793E+00 ( -20.558eV) + -0.7602539E+00 ( -20.688eV) + + Total PSPW energy : -0.2078963536E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1581, 0.2686 ) au +|mu| = 0.3195 au, 0.8121 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1581, 0.2686 ) au +|mu| = 0.3195 au, 0.8121 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544528E+01 + main loop : 0.521535E+02 + epilogue : 0.616741E-01 + total : 0.576604E+02 + cputime/step: 0.404290E+00 ( 129 evalulations, 56 linesearches) + + +Time spent doing total step + FFTs : 0.284184E+00 0.220298E-02 + dot products : 0.164440E+02 0.127473E+00 + geodesic : 0.103292E+02 0.800716E-01 + ffm_dgemm : 0.294036E+01 0.227935E-01 + fmf_dgemm : 0.727936E+01 0.564292E-01 + m_diagonalize : 0.637593E-01 0.494258E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.844509E+00 0.654658E-02 + local pseudopotentials : 0.122809E-02 0.952011E-05 + non-local pseudopotentials : 0.181267E+02 0.140517E+00 + hartree potentials : 0.302131E-01 0.234210E-03 + ion-ion interaction : 0.176619E+01 0.136914E-01 + structure factors : 0.361762E+00 0.280436E-02 + phase factors : 0.770092E-04 0.596971E-06 + masking and packing : 0.143587E+01 0.111308E-01 + queue fft : 0.134647E+02 0.104378E+00 + queue fft (serial) : 0.703861E+01 0.545629E-01 + queue fft (message passing): 0.563096E+01 0.436509E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:18 2011 <<< +warning: line search wanted E= -207.896445 found E= -207.893375 Backtracked to alpha= 0.01 + + -------- + Step 39 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34233274 6.94441011 4.92120709 + 2 Si 14.0000 4.77843620 6.61902155 12.08662338 + 3 Si 14.0000 1.22652008 11.61944784 5.01003989 + 4 Si 14.0000 4.89424885 1.94398382 11.99779058 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22023303 11.54408290 16.07566431 + 7 Mg 12.0000 3.90053591 2.01934876 0.93216616 + 8 O 8.0000 1.10623428 11.59868014 2.32880249 + 9 O 8.0000 5.01453466 1.96475152 14.67902798 + 10 O 8.0000 5.11910665 8.93739187 3.09611176 + 11 O 8.0000 1.00166229 4.62603979 13.91171871 + 12 O 8.0000 1.21807764 6.92509050 2.24140088 + 13 O 8.0000 4.90269129 6.63834116 14.76642959 + 14 O 8.0000 -0.68001421 13.07576505 5.48594870 + 15 O 8.0000 6.80078315 0.48766662 11.52188177 + 16 O 8.0000 3.28881178 12.50708526 6.39012067 + 17 O 8.0000 2.83195716 1.05634640 10.61770980 + 18 O 8.0000 1.18019264 9.30296806 5.82045058 + 19 O 8.0000 4.94057630 4.26046360 11.18737988 + 20 H 1.0000 5.16256861 8.96143661 4.48926834 + 21 H 1.0000 0.95820032 4.60199506 12.51856213 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.974 > + a= 8.146 b= 14.035 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.703 + omega= 1696.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:18 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.035 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.703 + omega= 1696.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54991505 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078963536E+03 -0.46457E-09 0.27595E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:04:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078963536E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708056402E+02 ( -0.35585E+00/electron) + hartree energy : 0.1165924831E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063279507E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908345527E+02 ( -0.42421E+01/ion) + + kinetic (planewave) : 0.1443626076E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265192390E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2615954931E+01 ( -0.54499E-01/electron) + V_Coul (planewave) : 0.2331849663E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549294392E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118317093E+01 + + orbital energies: + 0.1445793E+00 ( 3.934eV) + 0.1241491E+00 ( 3.378eV) + 0.1200427E+00 ( 3.267eV) + 0.1052669E+00 ( 2.864eV) + 0.1021450E+00 ( 2.780eV) + 0.9495332E-01 ( 2.584eV) + 0.9067279E-01 ( 2.467eV) + 0.8394346E-01 ( 2.284eV) + 0.7630544E-01 ( 2.076eV) + 0.7008170E-01 ( 1.907eV) + 0.5506298E-01 ( 1.498eV) + 0.4022586E-01 ( 1.095eV) + 0.3767349E-01 ( 1.025eV) + 0.3536766E-01 ( 0.962eV) + 0.1717306E-01 ( 0.467eV) + 0.1184648E-01 ( 0.322eV) + 0.2318208E-02 ( 0.063eV) + -0.1358934E-01 ( -0.370eV) + -0.1555459E-01 ( -0.423eV) + -0.2897196E-01 ( -0.788eV) + -0.6285095E-01 ( -1.710eV) + -0.6715639E-01 ( -1.827eV) + -0.7206220E-01 ( -1.961eV) + -0.9099431E-01 ( -2.476eV) + -0.9329587E-01 ( -2.539eV) + -0.9691374E-01 ( -2.637eV) + -0.1155789E+00 ( -3.145eV) + -0.1208471E+00 ( -3.288eV) + -0.1332432E+00 ( -3.626eV) + -0.1382279E+00 ( -3.761eV) + -0.1435215E+00 ( -3.905eV) + -0.1473042E+00 ( -4.008eV) + -0.1666399E+00 ( -4.535eV) + -0.1860677E+00 ( -5.063eV) + -0.2542339E+00 ( -6.918eV) + -0.2622665E+00 ( -7.137eV) + -0.5413502E+00 ( -14.731eV) + -0.5442423E+00 ( -14.810eV) + -0.5469186E+00 ( -14.883eV) + -0.5544835E+00 ( -15.088eV) + -0.6004513E+00 ( -16.339eV) + -0.6050554E+00 ( -16.465eV) + -0.6446027E+00 ( -17.541eV) + -0.6500426E+00 ( -17.689eV) + -0.6675668E+00 ( -18.166eV) + -0.6723223E+00 ( -18.295eV) + -0.7554793E+00 ( -20.558eV) + -0.7602539E+00 ( -20.688eV) + + Total PSPW energy : -0.2078963536E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1581, 0.2686 ) au +|mu| = 0.3195 au, 0.8121 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1581, 0.2686 ) au +|mu| = 0.3195 au, 0.8121 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09530 0.05648 -0.00416 ) + ( 0.07840 0.00277 -0.07677 ) + ( 0.01325 -0.07144 0.00646 ) + =================================================== + |S| = 0.17221E+00 + pressure = 0.348E-01 au + = 0.103E+02 Mbar + = 0.103E+04 GPa + = 0.101E+08 atm + + + dE/da = 0.08945 + dE/db = 0.00001 + dE/dc = 0.00595 + dE/dalpha = 1.16292 + dE/dbeta = 0.08110 + dE/dgamma = -0.69976 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.244881E+00 + main loop : 0.103570E+02 + epilogue : 0.575280E-01 + total : 0.106594E+02 + cputime/step: 0.258925E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.634863E-01 0.158716E-01 + dot products : 0.161616E+01 0.404040E+00 + geodesic : 0.119601E+00 0.299003E-01 + ffm_dgemm : 0.656159E-01 0.164040E-01 + fmf_dgemm : 0.104507E+00 0.261267E-01 + m_diagonalize : 0.235605E-02 0.589013E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261989E-01 0.654972E-02 + local pseudopotentials : 0.940299E-02 0.235075E-02 + non-local pseudopotentials : 0.215895E+01 0.539738E+00 + hartree potentials : 0.973463E-03 0.243366E-03 + ion-ion interaction : 0.122652E+01 0.306630E+00 + structure factors : 0.757167E-01 0.189292E-01 + phase factors : 0.877380E-04 0.219345E-04 + masking and packing : 0.783198E-01 0.195799E-01 + queue fft : 0.407341E+00 0.101835E+00 + queue fft (serial) : 0.216334E+00 0.540836E-01 + queue fft (message passing): 0.167013E+00 0.417534E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:04:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 39 -207.89635359 -9.1D-05 0.09530 0.02030 0.00008 0.00066 6973.4 + ok ok + + Forcing step in negative mode 1 eval=-1.5D+00 grad= 1.7D-03 step=-9.0D-03 + Restricting large step in mode 2 eval= 1.3D-01 step=-6.9D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.33 + Restricting overall step due to uphill motion. alpha= 0.30 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:04:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99899850813049 48.00000000000000 1.0014918695091524E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.832 -0.653 1.774 > + a2=< -0.365 14.026 0.259 > + a3=< -1.441 0.176 14.966 > + reciprocal: b1=< 0.787 0.019 0.076 > + b2=< 0.038 0.449 -0.002 > + b3=< -0.094 -0.010 0.411 > + lattice: a= 8.057 b= 14.033 c= 15.036 + alpha= 88.137 beta= 82.814 gamma= 95.863 + omega= 1676.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3859 waves 3859 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3859 waves 3859 per task) + ewald summation: cut radius= 2.56 and 8 + madelung= 1.54179631 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:04:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078248270E+03 -0.40229E-04 0.30743E-02 + 20 -0.2078250710E+03 -0.12507E-04 0.95460E-04 + 30 -0.2078251193E+03 -0.19473E-05 0.10465E-04 + 40 -0.2078251315E+03 -0.80518E-06 0.20251E-05 + 50 -0.2078251370E+03 -0.42527E-06 0.86287E-06 + 60 -0.2078251403E+03 -0.28870E-06 0.30584E-06 + 70 -0.2078251425E+03 -0.14386E-06 0.16753E-06 + 80 -0.2078251433E+03 -0.53084E-07 0.83030E-07 + 90 -0.2078251437E+03 -0.25032E-07 0.40439E-07 + 100 -0.2078251438E+03 -0.72286E-08 0.85260E-08 + 110 -0.2078251439E+03 -0.20050E-08 0.28069E-08 + 120 -0.2078251439E+03 -0.89062E-09 0.23731E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:06:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078251439E+03 ( -0.98964E+01/ion) + total orbital energy: -0.1683250445E+02 ( -0.35068E+00/electron) + hartree energy : 0.1166283229E+03 ( 0.24298E+01/electron) + exc-corr energy : -0.5068833158E+02 ( -0.10560E+01/electron) + ion-ion energy : -0.8923943538E+02 ( -0.42495E+01/ion) + + kinetic (planewave) : 0.1445422059E+03 ( 0.30113E+01/electron) + V_local (planewave) : -0.3265152325E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2552673202E+01 ( -0.53181E-01/electron) + V_Coul (planewave) : 0.2332566457E+03 ( 0.48595E+01/electron) + V_xc. (planewave) : -0.6556345042E+02 ( -0.13659E+01/electron) + Virial Coefficient : -0.1116453906E+01 + + orbital energies: + 0.1501023E+00 ( 4.085eV) + 0.1291785E+00 ( 3.515eV) + 0.1248233E+00 ( 3.397eV) + 0.1075931E+00 ( 2.928eV) + 0.1052507E+00 ( 2.864eV) + 0.9980077E-01 ( 2.716eV) + 0.9503527E-01 ( 2.586eV) + 0.8660553E-01 ( 2.357eV) + 0.7882058E-01 ( 2.145eV) + 0.7248032E-01 ( 1.972eV) + 0.5627885E-01 ( 1.531eV) + 0.4438050E-01 ( 1.208eV) + 0.4039342E-01 ( 1.099eV) + 0.3768899E-01 ( 1.026eV) + 0.1852626E-01 ( 0.504eV) + 0.1329925E-01 ( 0.362eV) + 0.3607667E-02 ( 0.098eV) + -0.1021830E-01 ( -0.278eV) + -0.1301823E-01 ( -0.354eV) + -0.2460542E-01 ( -0.670eV) + -0.6018785E-01 ( -1.638eV) + -0.6442183E-01 ( -1.753eV) + -0.7099566E-01 ( -1.932eV) + -0.8986445E-01 ( -2.445eV) + -0.9112658E-01 ( -2.480eV) + -0.9657972E-01 ( -2.628eV) + -0.1150423E+00 ( -3.130eV) + -0.1188738E+00 ( -3.235eV) + -0.1303164E+00 ( -3.546eV) + -0.1346549E+00 ( -3.664eV) + -0.1409706E+00 ( -3.836eV) + -0.1438837E+00 ( -3.915eV) + -0.1636639E+00 ( -4.454eV) + -0.1834357E+00 ( -4.992eV) + -0.2501814E+00 ( -6.808eV) + -0.2583299E+00 ( -7.030eV) + -0.5386506E+00 ( -14.658eV) + -0.5422850E+00 ( -14.756eV) + -0.5447154E+00 ( -14.823eV) + -0.5501043E+00 ( -14.969eV) + -0.6013638E+00 ( -16.364eV) + -0.6059278E+00 ( -16.488eV) + -0.6430690E+00 ( -17.499eV) + -0.6486167E+00 ( -17.650eV) + -0.6651889E+00 ( -18.101eV) + -0.6699232E+00 ( -18.230eV) + -0.7525955E+00 ( -20.479eV) + -0.7573069E+00 ( -20.608eV) + + Total PSPW energy : -0.2078251439E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1614, 0.2709 ) au +|mu| = 0.3231 au, 0.8211 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1614, 0.2709 ) au +|mu| = 0.3231 au, 0.8211 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550643E+01 + main loop : 0.104593E+03 + epilogue : 0.575049E-01 + total : 0.110157E+03 + cputime/step: 0.397691E+00 ( 263 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.576125E+00 0.219059E-02 + dot products : 0.328245E+02 0.124808E+00 + geodesic : 0.213308E+02 0.811056E-01 + ffm_dgemm : 0.580126E+01 0.220580E-01 + fmf_dgemm : 0.147535E+02 0.560969E-01 + m_diagonalize : 0.131905E+00 0.501539E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172264E+01 0.654998E-02 + local pseudopotentials : 0.122499E-02 0.465777E-05 + non-local pseudopotentials : 0.357169E+02 0.135806E+00 + hartree potentials : 0.605013E-01 0.230043E-03 + ion-ion interaction : 0.352822E+01 0.134153E-01 + structure factors : 0.708588E+00 0.269425E-02 + phase factors : 0.801086E-04 0.304596E-06 + masking and packing : 0.281008E+01 0.106847E-01 + queue fft : 0.269804E+02 0.102587E+00 + queue fft (serial) : 0.143021E+02 0.543804E-01 + queue fft (message passing): 0.111072E+02 0.422325E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:06:19 2011 <<< + Line search: + step= 0.30 grad=-3.5D-02 hess= 9.1D-01 energy= -207.825144 mode=bracket + new step= 0.02 predicted energy= -207.896691 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:06:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.918 -0.639 1.777 > + a2=< -0.362 14.028 0.257 > + a3=< -1.441 0.173 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.140 b= 14.035 c= 15.044 + alpha= 88.156 beta= 82.921 gamma= 95.713 + omega= 1695.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3909 waves 3909 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3909 waves 3909 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54940126 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:06:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078894321E+03 -0.34702E-04 0.29452E-02 + 20 -0.2078896283E+03 -0.10691E-04 0.67307E-04 + 30 -0.2078896704E+03 -0.16199E-05 0.10227E-04 + 40 -0.2078896798E+03 -0.61699E-06 0.14420E-05 + 50 -0.2078896839E+03 -0.30176E-06 0.60702E-06 + 60 -0.2078896861E+03 -0.18775E-06 0.21048E-06 + 70 -0.2078896875E+03 -0.96194E-07 0.11240E-06 + 80 -0.2078896881E+03 -0.38752E-07 0.55745E-07 + 90 -0.2078896884E+03 -0.18476E-07 0.31552E-07 + 100 -0.2078896885E+03 -0.64501E-08 0.84889E-08 + 110 -0.2078896885E+03 -0.17851E-08 0.25143E-08 + 120 -0.2078896885E+03 -0.91534E-09 0.14633E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:08:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078896885E+03 ( -0.98995E+01/ion) + total orbital energy: -0.1706985832E+02 ( -0.35562E+00/electron) + hartree energy : 0.1165870029E+03 ( 0.24289E+01/electron) + exc-corr energy : -0.5063557224E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8909368258E+02 ( -0.42426E+01/ion) + + kinetic (planewave) : 0.1443655279E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265057441E+03 ( -0.68022E+01/electron) + V_nl (planewave) : -0.2607220446E+01 ( -0.54317E-01/electron) + V_Coul (planewave) : 0.2331740059E+03 ( 0.48578E+01/electron) + V_xc. (planewave) : -0.6549642757E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118240542E+01 + + orbital energies: + 0.1450013E+00 ( 3.946eV) + 0.1246004E+00 ( 3.391eV) + 0.1204339E+00 ( 3.277eV) + 0.1051980E+00 ( 2.863eV) + 0.1022497E+00 ( 2.782eV) + 0.9523169E-01 ( 2.591eV) + 0.9100390E-01 ( 2.476eV) + 0.8397351E-01 ( 2.285eV) + 0.7639747E-01 ( 2.079eV) + 0.7011488E-01 ( 1.908eV) + 0.5494971E-01 ( 1.495eV) + 0.4053319E-01 ( 1.103eV) + 0.3776818E-01 ( 1.028eV) + 0.3568840E-01 ( 0.971eV) + 0.1708510E-01 ( 0.465eV) + 0.1187385E-01 ( 0.323eV) + 0.2349736E-02 ( 0.064eV) + -0.1342885E-01 ( -0.365eV) + -0.1536539E-01 ( -0.418eV) + -0.2860127E-01 ( -0.778eV) + -0.6271522E-01 ( -1.707eV) + -0.6708468E-01 ( -1.825eV) + -0.7205605E-01 ( -1.961eV) + -0.9109006E-01 ( -2.479eV) + -0.9319336E-01 ( -2.536eV) + -0.9705167E-01 ( -2.641eV) + -0.1156981E+00 ( -3.148eV) + -0.1208710E+00 ( -3.289eV) + -0.1330034E+00 ( -3.619eV) + -0.1378372E+00 ( -3.751eV) + -0.1433300E+00 ( -3.900eV) + -0.1469887E+00 ( -4.000eV) + -0.1665509E+00 ( -4.532eV) + -0.1859679E+00 ( -5.060eV) + -0.2540773E+00 ( -6.914eV) + -0.2620902E+00 ( -7.132eV) + -0.5414679E+00 ( -14.734eV) + -0.5443121E+00 ( -14.812eV) + -0.5468131E+00 ( -14.880eV) + -0.5540860E+00 ( -15.078eV) + -0.6007492E+00 ( -16.347eV) + -0.6053550E+00 ( -16.473eV) + -0.6444891E+00 ( -17.538eV) + -0.6499365E+00 ( -17.686eV) + -0.6674783E+00 ( -18.163eV) + -0.6722254E+00 ( -18.292eV) + -0.7553521E+00 ( -20.554eV) + -0.7601161E+00 ( -20.684eV) + + Total PSPW energy : -0.2078896885E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0696, 0.1584, 0.2694 ) au +|mu| = 0.3201 au, 0.8136 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0696, 0.1584, 0.2694 ) au +|mu| = 0.3201 au, 0.8136 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543840E+01 + main loop : 0.106065E+03 + epilogue : 0.586360E-01 + total : 0.111562E+03 + cputime/step: 0.401760E+00 ( 264 evalulations, 114 linesearches) + + +Time spent doing total step + FFTs : 0.575396E+00 0.217953E-02 + dot products : 0.333843E+02 0.126456E+00 + geodesic : 0.215052E+02 0.814591E-01 + ffm_dgemm : 0.589547E+01 0.223313E-01 + fmf_dgemm : 0.150460E+02 0.569925E-01 + m_diagonalize : 0.130787E+00 0.495404E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172938E+01 0.655067E-02 + local pseudopotentials : 0.123596E-02 0.468167E-05 + non-local pseudopotentials : 0.367417E+02 0.139173E+00 + hartree potentials : 0.606856E-01 0.229870E-03 + ion-ion interaction : 0.352919E+01 0.133682E-01 + structure factors : 0.733585E+00 0.277873E-02 + phase factors : 0.791550E-04 0.299829E-06 + masking and packing : 0.282459E+01 0.106992E-01 + queue fft : 0.270257E+02 0.102370E+00 + queue fft (serial) : 0.143418E+02 0.543251E-01 + queue fft (message passing): 0.111101E+02 0.420839E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:08:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:08:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.922 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.144 b= 14.035 c= 15.044 + alpha= 88.158 beta= 82.927 gamma= 95.706 + omega= 1696.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3913 waves 3913 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3913 waves 3913 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54978670 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:08:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078948607E+03 -0.53720E-06 0.13364E-04 + 20 -0.2078948641E+03 -0.12673E-06 0.13884E-05 + 30 -0.2078948647E+03 -0.38379E-07 0.99009E-07 + 40 -0.2078948650E+03 -0.24121E-07 0.47967E-07 + 50 -0.2078948652E+03 -0.14047E-07 0.22273E-07 + 60 -0.2078948653E+03 -0.69730E-08 0.73579E-08 + 70 -0.2078948654E+03 -0.32343E-08 0.30290E-08 + 80 -0.2078948654E+03 -0.11186E-08 0.20532E-08 + 90 -0.2078948654E+03 -0.91379E-09 0.62149E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:09:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078948654E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1707647997E+02 ( -0.35576E+00/electron) + hartree energy : 0.1165927324E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063359719E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8908601471E+02 ( -0.42422E+01/ion) + + kinetic (planewave) : 0.1443637465E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265180308E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2613701549E+01 ( -0.54452E-01/electron) + V_Coul (planewave) : 0.2331854648E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549395888E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118287869E+01 + + orbital energies: + 0.1446773E+00 ( 3.937eV) + 0.1242337E+00 ( 3.381eV) + 0.1201167E+00 ( 3.269eV) + 0.1052733E+00 ( 2.865eV) + 0.1022078E+00 ( 2.781eV) + 0.9503945E-01 ( 2.586eV) + 0.9074820E-01 ( 2.469eV) + 0.8397844E-01 ( 2.285eV) + 0.7633544E-01 ( 2.077eV) + 0.7011202E-01 ( 1.908eV) + 0.5506093E-01 ( 1.498eV) + 0.4030985E-01 ( 1.097eV) + 0.3771272E-01 ( 1.026eV) + 0.3542898E-01 ( 0.964eV) + 0.1716216E-01 ( 0.467eV) + 0.1186973E-01 ( 0.323eV) + 0.2327662E-02 ( 0.063eV) + -0.1353720E-01 ( -0.368eV) + -0.1549005E-01 ( -0.422eV) + -0.2887349E-01 ( -0.786eV) + -0.6275465E-01 ( -1.708eV) + -0.6712243E-01 ( -1.827eV) + -0.7205716E-01 ( -1.961eV) + -0.9099586E-01 ( -2.476eV) + -0.9325339E-01 ( -2.538eV) + -0.9694615E-01 ( -2.638eV) + -0.1155955E+00 ( -3.146eV) + -0.1208556E+00 ( -3.289eV) + -0.1331410E+00 ( -3.623eV) + -0.1380713E+00 ( -3.757eV) + -0.1434450E+00 ( -3.903eV) + -0.1472065E+00 ( -4.006eV) + -0.1666166E+00 ( -4.534eV) + -0.1860413E+00 ( -5.062eV) + -0.2541801E+00 ( -6.917eV) + -0.2622263E+00 ( -7.136eV) + -0.5413474E+00 ( -14.731eV) + -0.5442298E+00 ( -14.809eV) + -0.5468619E+00 ( -14.881eV) + -0.5543938E+00 ( -15.086eV) + -0.6004990E+00 ( -16.341eV) + -0.6051063E+00 ( -16.466eV) + -0.6445232E+00 ( -17.539eV) + -0.6499759E+00 ( -17.687eV) + -0.6675313E+00 ( -18.165eV) + -0.6723023E+00 ( -18.294eV) + -0.7554273E+00 ( -20.556eV) + -0.7602264E+00 ( -20.687eV) + + Total PSPW energy : -0.2078948654E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0702, 0.1589, 0.2707 ) au +|mu| = 0.3217 au, 0.8175 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0702, 0.1589, 0.2707 ) au +|mu| = 0.3217 au, 0.8175 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543652E+01 + main loop : 0.762088E+02 + epilogue : 0.575740E-01 + total : 0.817029E+02 + cputime/step: 0.409725E+00 ( 186 evalulations, 82 linesearches) + + +Time spent doing total step + FFTs : 0.410541E+00 0.220721E-02 + dot products : 0.240501E+02 0.129301E+00 + geodesic : 0.156818E+02 0.843106E-01 + ffm_dgemm : 0.433020E+01 0.232806E-01 + fmf_dgemm : 0.106611E+02 0.573176E-01 + m_diagonalize : 0.936725E-01 0.503616E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121764E+01 0.654648E-02 + local pseudopotentials : 0.125790E-02 0.676288E-05 + non-local pseudopotentials : 0.260426E+02 0.140014E+00 + hartree potentials : 0.439339E-01 0.236204E-03 + ion-ion interaction : 0.264773E+01 0.142351E-01 + structure factors : 0.534388E+00 0.287305E-02 + phase factors : 0.879765E-04 0.472992E-06 + masking and packing : 0.206091E+01 0.110802E-01 + queue fft : 0.194313E+02 0.104470E+00 + queue fft (serial) : 0.101831E+02 0.547477E-01 + queue fft (message passing): 0.808785E+01 0.434831E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:09:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:09:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.930 gamma= 95.701 + omega= 1697.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55004333 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:09:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078987635E+03 -0.16187E-06 0.64559E-05 + 20 -0.2078987642E+03 -0.29561E-07 0.21179E-06 + 30 -0.2078987644E+03 -0.65361E-08 0.28074E-07 + 40 -0.2078987644E+03 -0.19790E-08 0.65958E-08 + 50 -0.2078987644E+03 -0.10660E-08 0.20139E-08 + 60 -0.2078987644E+03 -0.93797E-09 0.20822E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:10:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078987644E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708490923E+02 ( -0.35594E+00/electron) + hartree energy : 0.1165929608E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063219727E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908089408E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443634940E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265229690E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2619158857E+01 ( -0.54566E-01/electron) + V_Coul (planewave) : 0.2331859215E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549219690E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118346465E+01 + + orbital energies: + 0.1445070E+00 ( 3.932eV) + 0.1240904E+00 ( 3.377eV) + 0.1199802E+00 ( 3.265eV) + 0.1052879E+00 ( 2.865eV) + 0.1020093E+00 ( 2.776eV) + 0.9488367E-01 ( 2.582eV) + 0.9059208E-01 ( 2.465eV) + 0.8382498E-01 ( 2.281eV) + 0.7629413E-01 ( 2.076eV) + 0.6999268E-01 ( 1.905eV) + 0.5505936E-01 ( 1.498eV) + 0.4019103E-01 ( 1.094eV) + 0.3766572E-01 ( 1.025eV) + 0.3532130E-01 ( 0.961eV) + 0.1701195E-01 ( 0.463eV) + 0.1175789E-01 ( 0.320eV) + 0.2243894E-02 ( 0.061eV) + -0.1365854E-01 ( -0.372eV) + -0.1563945E-01 ( -0.426eV) + -0.2903803E-01 ( -0.790eV) + -0.6292137E-01 ( -1.712eV) + -0.6718066E-01 ( -1.828eV) + -0.7204850E-01 ( -1.961eV) + -0.9099884E-01 ( -2.476eV) + -0.9333905E-01 ( -2.540eV) + -0.9690887E-01 ( -2.637eV) + -0.1155737E+00 ( -3.145eV) + -0.1208502E+00 ( -3.289eV) + -0.1333118E+00 ( -3.628eV) + -0.1382881E+00 ( -3.763eV) + -0.1435711E+00 ( -3.907eV) + -0.1473600E+00 ( -4.010eV) + -0.1666898E+00 ( -4.536eV) + -0.1861176E+00 ( -5.065eV) + -0.2543069E+00 ( -6.920eV) + -0.2623271E+00 ( -7.138eV) + -0.5413610E+00 ( -14.731eV) + -0.5442540E+00 ( -14.810eV) + -0.5469482E+00 ( -14.883eV) + -0.5545512E+00 ( -15.090eV) + -0.6004216E+00 ( -16.338eV) + -0.6050294E+00 ( -16.464eV) + -0.6446342E+00 ( -17.542eV) + -0.6500828E+00 ( -17.690eV) + -0.6675907E+00 ( -18.166eV) + -0.6723554E+00 ( -18.296eV) + -0.7555104E+00 ( -20.559eV) + -0.7602996E+00 ( -20.689eV) + + Total PSPW energy : -0.2078987644E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3203 au, 0.8140 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3203 au, 0.8140 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543246E+01 + main loop : 0.475414E+02 + epilogue : 0.611570E-01 + total : 0.530350E+02 + cputime/step: 0.399508E+00 ( 119 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.264029E+00 0.221873E-02 + dot products : 0.148296E+02 0.124618E+00 + geodesic : 0.928377E+01 0.780149E-01 + ffm_dgemm : 0.260854E+01 0.219205E-01 + fmf_dgemm : 0.667671E+01 0.561068E-01 + m_diagonalize : 0.589468E-01 0.495352E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.780704E+00 0.656054E-02 + local pseudopotentials : 0.120997E-02 0.101679E-04 + non-local pseudopotentials : 0.165557E+02 0.139123E+00 + hartree potentials : 0.271456E-01 0.228114E-03 + ion-ion interaction : 0.176418E+01 0.148251E-01 + structure factors : 0.346054E+00 0.290802E-02 + phase factors : 0.782013E-04 0.657154E-06 + masking and packing : 0.127604E+01 0.107230E-01 + queue fft : 0.121282E+02 0.101918E+00 + queue fft (serial) : 0.648327E+01 0.544812E-01 + queue fft (message passing): 0.494324E+01 0.415399E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:10:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:10:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.928 -0.637 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.777 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.150 b= 14.036 c= 15.044 + alpha= 88.159 beta= 82.934 gamma= 95.696 + omega= 1697.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55029969 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:10:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078984255E+03 -0.24435E-07 0.28680E-05 + 20 -0.2078984257E+03 -0.55345E-08 0.21939E-07 + 30 -0.2078984257E+03 -0.88914E-09 0.58227E-08 + 40 -0.2078984257E+03 -0.78340E-09 0.12832E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078984257E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1709421693E+02 ( -0.35613E+00/electron) + hartree energy : 0.1165877577E+03 ( 0.24289E+01/electron) + exc-corr energy : -0.5062979912E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907576649E+02 ( -0.42417E+01/ion) + + kinetic (planewave) : 0.1443502713E+03 ( 0.30073E+01/electron) + V_local (planewave) : -0.3265141196E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2616769422E+01 ( -0.54516E-01/electron) + V_Coul (planewave) : 0.2331755154E+03 ( 0.48578E+01/electron) + V_xc. (planewave) : -0.6548911454E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118421786E+01 + + orbital energies: + 0.1443520E+00 ( 3.928eV) + 0.1239491E+00 ( 3.373eV) + 0.1198523E+00 ( 3.261eV) + 0.1051879E+00 ( 2.862eV) + 0.1018938E+00 ( 2.773eV) + 0.9473907E-01 ( 2.578eV) + 0.9047048E-01 ( 2.462eV) + 0.8371551E-01 ( 2.278eV) + 0.7619526E-01 ( 2.073eV) + 0.6988054E-01 ( 1.902eV) + 0.5498895E-01 ( 1.496eV) + 0.4007073E-01 ( 1.090eV) + 0.3758751E-01 ( 1.023eV) + 0.3522263E-01 ( 0.958eV) + 0.1694998E-01 ( 0.461eV) + 0.1168861E-01 ( 0.318eV) + 0.2185508E-02 ( 0.059eV) + -0.1374705E-01 ( -0.374eV) + -0.1574597E-01 ( -0.428eV) + -0.2916010E-01 ( -0.793eV) + -0.6300241E-01 ( -1.714eV) + -0.6726106E-01 ( -1.830eV) + -0.7206767E-01 ( -1.961eV) + -0.9103756E-01 ( -2.477eV) + -0.9341321E-01 ( -2.542eV) + -0.9693713E-01 ( -2.638eV) + -0.1156191E+00 ( -3.146eV) + -0.1209315E+00 ( -3.291eV) + -0.1334060E+00 ( -3.630eV) + -0.1383804E+00 ( -3.766eV) + -0.1436582E+00 ( -3.909eV) + -0.1474508E+00 ( -4.012eV) + -0.1667945E+00 ( -4.539eV) + -0.1862096E+00 ( -5.067eV) + -0.2544605E+00 ( -6.924eV) + -0.2624655E+00 ( -7.142eV) + -0.5414732E+00 ( -14.734eV) + -0.5443758E+00 ( -14.813eV) + -0.5470931E+00 ( -14.887eV) + -0.5547016E+00 ( -15.094eV) + -0.6004555E+00 ( -16.339eV) + -0.6050638E+00 ( -16.465eV) + -0.6447309E+00 ( -17.544eV) + -0.6501688E+00 ( -17.692eV) + -0.6677066E+00 ( -18.169eV) + -0.6724632E+00 ( -18.299eV) + -0.7556392E+00 ( -20.562eV) + -0.7604182E+00 ( -20.692eV) + + Total PSPW energy : -0.2078984257E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0705, 0.1582, 0.2684 ) au +|mu| = 0.3194 au, 0.8117 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0705, 0.1582, 0.2684 ) au +|mu| = 0.3194 au, 0.8117 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543600E+01 + main loop : 0.296663E+02 + epilogue : 0.580699E-01 + total : 0.351604E+02 + cputime/step: 0.395551E+00 ( 75 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.167198E+00 0.222931E-02 + dot products : 0.920433E+01 0.122724E+00 + geodesic : 0.545146E+01 0.726861E-01 + ffm_dgemm : 0.160832E+01 0.214442E-01 + fmf_dgemm : 0.406773E+01 0.542364E-01 + m_diagonalize : 0.368249E-01 0.490999E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.491616E+00 0.655488E-02 + local pseudopotentials : 0.127006E-02 0.169341E-04 + non-local pseudopotentials : 0.104802E+02 0.139736E+00 + hartree potentials : 0.170643E-01 0.227524E-03 + ion-ion interaction : 0.117920E+01 0.157227E-01 + structure factors : 0.226576E+00 0.302101E-02 + phase factors : 0.820160E-04 0.109355E-05 + masking and packing : 0.805987E+00 0.107465E-01 + queue fft : 0.765373E+01 0.102050E+00 + queue fft (serial) : 0.408393E+01 0.544524E-01 + queue fft (message passing): 0.312460E+01 0.416613E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:00 2011 <<< +warning: line search wanted E= -207.896691 found E= -207.889689 Flipped sign to alpha= 0.00 + + -------- + Step 40 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34271590 6.94447326 4.92123886 + 2 Si 14.0000 4.77956824 6.61918640 12.08673583 + 3 Si 14.0000 1.22691920 11.61952294 5.01005923 + 4 Si 14.0000 4.89536494 1.94413672 11.99791547 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22100496 11.54418803 16.07579008 + 7 Mg 12.0000 3.90127918 2.01947164 0.93218462 + 8 O 8.0000 1.10656476 11.59875143 2.32879662 + 9 O 8.0000 5.01571939 1.96490823 14.67917807 + 10 O 8.0000 5.12016244 8.93757396 3.09613608 + 11 O 8.0000 1.00212170 4.62608571 13.91183861 + 12 O 8.0000 1.21839147 6.92514973 2.24140744 + 13 O 8.0000 4.90389267 6.63850994 14.76656726 + 14 O 8.0000 -0.67994364 13.07578820 5.48596093 + 15 O 8.0000 6.80222778 0.48787147 11.52201376 + 16 O 8.0000 3.28961791 12.50722479 6.39015846 + 17 O 8.0000 2.83266623 1.05643487 10.61781623 + 18 O 8.0000 1.18057975 9.30303421 5.82048357 + 19 O 8.0000 4.94170439 4.26062545 11.18749112 + 20 H 1.0000 5.16365670 8.96162015 4.48930565 + 21 H 1.0000 0.95862744 4.60203951 12.51866904 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + a= 8.147 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.930 gamma= 95.701 + omega= 1697.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.930 gamma= 95.701 + omega= 1697.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55004333 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078987643E+03 -0.25163E-07 0.28681E-05 + 20 -0.2078987644E+03 -0.51073E-08 0.25171E-07 + 30 -0.2078987644E+03 -0.67483E-09 0.50153E-08 + 40 -0.2078987644E+03 -0.57486E-09 0.98244E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:11:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078987644E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708487224E+02 ( -0.35593E+00/electron) + hartree energy : 0.1165929989E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063220030E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908089408E+02 ( -0.42419E+01/ion) + + kinetic (planewave) : 0.1443635089E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265230066E+03 ( -0.68026E+01/electron) + V_nl (planewave) : -0.2619171257E+01 ( -0.54566E-01/electron) + V_Coul (planewave) : 0.2331859978E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549220108E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118346197E+01 + + orbital energies: + 0.1445065E+00 ( 3.932eV) + 0.1240911E+00 ( 3.377eV) + 0.1199814E+00 ( 3.265eV) + 0.1052881E+00 ( 2.865eV) + 0.1020086E+00 ( 2.776eV) + 0.9488374E-01 ( 2.582eV) + 0.9059208E-01 ( 2.465eV) + 0.8382421E-01 ( 2.281eV) + 0.7629486E-01 ( 2.076eV) + 0.6999196E-01 ( 1.905eV) + 0.5505894E-01 ( 1.498eV) + 0.4019133E-01 ( 1.094eV) + 0.3766559E-01 ( 1.025eV) + 0.3532120E-01 ( 0.961eV) + 0.1701295E-01 ( 0.463eV) + 0.1175845E-01 ( 0.320eV) + 0.2245178E-02 ( 0.061eV) + -0.1365879E-01 ( -0.372eV) + -0.1563931E-01 ( -0.426eV) + -0.2903832E-01 ( -0.790eV) + -0.6292072E-01 ( -1.712eV) + -0.6717961E-01 ( -1.828eV) + -0.7204843E-01 ( -1.961eV) + -0.9099796E-01 ( -2.476eV) + -0.9333893E-01 ( -2.540eV) + -0.9690767E-01 ( -2.637eV) + -0.1155742E+00 ( -3.145eV) + -0.1208502E+00 ( -3.289eV) + -0.1333108E+00 ( -3.628eV) + -0.1382871E+00 ( -3.763eV) + -0.1435698E+00 ( -3.907eV) + -0.1473589E+00 ( -4.010eV) + -0.1666890E+00 ( -4.536eV) + -0.1861169E+00 ( -5.065eV) + -0.2543069E+00 ( -6.920eV) + -0.2623265E+00 ( -7.138eV) + -0.5413617E+00 ( -14.731eV) + -0.5442549E+00 ( -14.810eV) + -0.5469485E+00 ( -14.883eV) + -0.5545515E+00 ( -15.090eV) + -0.6004216E+00 ( -16.338eV) + -0.6050294E+00 ( -16.464eV) + -0.6446322E+00 ( -17.541eV) + -0.6500804E+00 ( -17.690eV) + -0.6675891E+00 ( -18.166eV) + -0.6723542E+00 ( -18.296eV) + -0.7555101E+00 ( -20.559eV) + -0.7602990E+00 ( -20.689eV) + + Total PSPW energy : -0.2078987644E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3203 au, 0.8140 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1586, 0.2691 ) au +|mu| = 0.3203 au, 0.8140 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09529 0.05591 -0.00419 ) + ( 0.07739 0.00227 -0.07657 ) + ( 0.01321 -0.07136 0.00667 ) + =================================================== + |S| = 0.17144E+00 + pressure = 0.347E-01 au + = 0.102E+02 Mbar + = 0.102E+04 GPa + = 0.101E+08 atm + + + dE/da = 0.08952 + dE/db = -0.00048 + dE/dc = 0.00616 + dE/dalpha = 1.15989 + dE/dbeta = 0.08120 + dE/dgamma = -0.69167 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548610E+01 + main loop : 0.382382E+02 + epilogue : 0.575490E-01 + total : 0.437819E+02 + cputime/step: 0.516733E+00 ( 74 evalulations, 31 linesearches) + + +Time spent doing total step + FFTs : 0.215171E+00 0.290771E-02 + dot products : 0.103708E+02 0.140146E+00 + geodesic : 0.549716E+01 0.742859E-01 + ffm_dgemm : 0.164827E+01 0.222739E-01 + fmf_dgemm : 0.406381E+01 0.549164E-01 + m_diagonalize : 0.368869E-01 0.498472E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.484903E+00 0.655274E-02 + local pseudopotentials : 0.934219E-02 0.126246E-03 + non-local pseudopotentials : 0.119706E+02 0.161765E+00 + hartree potentials : 0.170920E-01 0.230973E-03 + ion-ion interaction : 0.211225E+01 0.285439E-01 + structure factors : 0.264996E+00 0.358103E-02 + phase factors : 0.779629E-04 0.105355E-05 + masking and packing : 0.827160E+00 0.111778E-01 + queue fft : 0.760302E+01 0.102743E+00 + queue fft (serial) : 0.402974E+01 0.544559E-01 + queue fft (message passing): 0.312995E+01 0.422967E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:11:44 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 40 -207.89876443 -2.4D-03 0.09529 0.02020 0.00018 0.00147 7408.9 + ok ok + + Taking step in negative mode 1 eval=-2.6D+00 grad= 6.8D-02 step=-2.6D-02 + Taking step in negative mode 2 eval=-2.3D+00 grad=-4.2D-02 step= 1.8D-02 + Restricting large step in mode 3 eval= 3.6D-02 step=-2.7D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.34 + Restricting overall step due to uphill motion. alpha= 0.31 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:11:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99894467286021 48.00000000000000 1.0553271397881758E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.834 -0.647 1.774 > + a2=< -0.365 14.028 0.259 > + a3=< -1.441 0.176 14.957 > + reciprocal: b1=< 0.787 0.019 0.076 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.094 -0.010 0.411 > + lattice: a= 8.058 b= 14.036 c= 15.027 + alpha= 88.135 beta= 82.820 gamma= 95.827 + omega= 1675.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3858 waves 3858 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3858 waves 3858 per task) + ewald summation: cut radius= 2.56 and 8 + madelung= 1.54209034 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:11:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078179866E+03 -0.39279E-04 0.31327E-02 + 20 -0.2078182250E+03 -0.11893E-04 0.96110E-04 + 30 -0.2078182695E+03 -0.17167E-05 0.94372E-05 + 40 -0.2078182801E+03 -0.71398E-06 0.15990E-05 + 50 -0.2078182851E+03 -0.38413E-06 0.75494E-06 + 60 -0.2078182881E+03 -0.26541E-06 0.28790E-06 + 70 -0.2078182901E+03 -0.13236E-06 0.13212E-06 + 80 -0.2078182908E+03 -0.46265E-07 0.73185E-07 + 90 -0.2078182911E+03 -0.21483E-07 0.34690E-07 + 100 -0.2078182913E+03 -0.70907E-08 0.89555E-08 + 110 -0.2078182913E+03 -0.22622E-08 0.35251E-08 + 120 -0.2078182913E+03 -0.97272E-09 0.48707E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:13:36 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078182913E+03 ( -0.98961E+01/ion) + total orbital energy: -0.1682498360E+02 ( -0.35052E+00/electron) + hartree energy : 0.1166217720E+03 ( 0.24296E+01/electron) + exc-corr energy : -0.5069008058E+02 ( -0.10560E+01/electron) + ion-ion energy : -0.8924717194E+02 ( -0.42499E+01/ion) + + kinetic (planewave) : 0.1445441192E+03 ( 0.30113E+01/electron) + V_local (planewave) : -0.3264976520E+03 ( -0.68020E+01/electron) + V_nl (planewave) : -0.2549277948E+01 ( -0.53110E-01/electron) + V_Coul (planewave) : 0.2332435439E+03 ( 0.48592E+01/electron) + V_xc. (planewave) : -0.6556571676E+02 ( -0.13660E+01/electron) + Virial Coefficient : -0.1116400333E+01 + + orbital energies: + 0.1501903E+00 ( 4.087eV) + 0.1294267E+00 ( 3.522eV) + 0.1251387E+00 ( 3.405eV) + 0.1078131E+00 ( 2.934eV) + 0.1053052E+00 ( 2.866eV) + 0.9976027E-01 ( 2.715eV) + 0.9507605E-01 ( 2.587eV) + 0.8676035E-01 ( 2.361eV) + 0.7891915E-01 ( 2.148eV) + 0.7261567E-01 ( 1.976eV) + 0.5633417E-01 ( 1.533eV) + 0.4449543E-01 ( 1.211eV) + 0.4053684E-01 ( 1.103eV) + 0.3777108E-01 ( 1.028eV) + 0.1864303E-01 ( 0.507eV) + 0.1339663E-01 ( 0.365eV) + 0.3670837E-02 ( 0.100eV) + -0.1018782E-01 ( -0.277eV) + -0.1291641E-01 ( -0.351eV) + -0.2458254E-01 ( -0.669eV) + -0.6007311E-01 ( -1.635eV) + -0.6420414E-01 ( -1.747eV) + -0.7080657E-01 ( -1.927eV) + -0.8978805E-01 ( -2.443eV) + -0.9103242E-01 ( -2.477eV) + -0.9648183E-01 ( -2.625eV) + -0.1149714E+00 ( -3.129eV) + -0.1188831E+00 ( -3.235eV) + -0.1302793E+00 ( -3.545eV) + -0.1345116E+00 ( -3.660eV) + -0.1409266E+00 ( -3.835eV) + -0.1437887E+00 ( -3.913eV) + -0.1636438E+00 ( -4.453eV) + -0.1834096E+00 ( -4.991eV) + -0.2500136E+00 ( -6.803eV) + -0.2581974E+00 ( -7.026eV) + -0.5387784E+00 ( -14.661eV) + -0.5422572E+00 ( -14.756eV) + -0.5446862E+00 ( -14.822eV) + -0.5502207E+00 ( -14.972eV) + -0.6012670E+00 ( -16.361eV) + -0.6058413E+00 ( -16.486eV) + -0.6431056E+00 ( -17.500eV) + -0.6485668E+00 ( -17.649eV) + -0.6652033E+00 ( -18.101eV) + -0.6699318E+00 ( -18.230eV) + -0.7525425E+00 ( -20.478eV) + -0.7572464E+00 ( -20.606eV) + + Total PSPW energy : -0.2078182913E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0719, 0.1625, 0.2725 ) au +|mu| = 0.3253 au, 0.8268 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0719, 0.1625, 0.2725 ) au +|mu| = 0.3253 au, 0.8268 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548828E+01 + main loop : 0.106678E+03 + epilogue : 0.610740E-01 + total : 0.112227E+03 + cputime/step: 0.401044E+00 ( 266 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.579778E+00 0.217962E-02 + dot products : 0.332542E+02 0.125016E+00 + geodesic : 0.221537E+02 0.832845E-01 + ffm_dgemm : 0.588397E+01 0.221202E-01 + fmf_dgemm : 0.154306E+02 0.580098E-01 + m_diagonalize : 0.132586E+00 0.498445E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174290E+01 0.655225E-02 + local pseudopotentials : 0.123882E-02 0.465723E-05 + non-local pseudopotentials : 0.365983E+02 0.137588E+00 + hartree potentials : 0.604849E-01 0.227387E-03 + ion-ion interaction : 0.352751E+01 0.132613E-01 + structure factors : 0.719763E+00 0.270588E-02 + phase factors : 0.801086E-04 0.301160E-06 + masking and packing : 0.282378E+01 0.106157E-01 + queue fft : 0.270362E+02 0.101640E+00 + queue fft (serial) : 0.143739E+02 0.540371E-01 + queue fft (message passing): 0.110084E+02 0.413851E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:13:36 2011 <<< + Line search: + step= 0.31 grad=-3.3D-02 hess= 9.7D-01 energy= -207.818291 mode=bracket + new step= 0.02 predicted energy= -207.899053 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:13:36 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.920 -0.638 1.777 > + a2=< -0.362 14.029 0.257 > + a3=< -1.441 0.173 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.142 b= 14.036 c= 15.043 + alpha= 88.157 beta= 82.924 gamma= 95.708 + omega= 1695.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3911 waves 3911 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3911 waves 3911 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54960165 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:13:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078908143E+03 -0.37386E-04 0.30494E-02 + 20 -0.2078910341E+03 -0.11607E-04 0.84157E-04 + 30 -0.2078910782E+03 -0.16773E-05 0.10162E-04 + 40 -0.2078910879E+03 -0.64383E-06 0.13542E-05 + 50 -0.2078910921E+03 -0.32473E-06 0.58579E-06 + 60 -0.2078910946E+03 -0.21173E-06 0.23620E-06 + 70 -0.2078910962E+03 -0.10871E-06 0.10863E-06 + 80 -0.2078910969E+03 -0.39510E-07 0.58421E-07 + 90 -0.2078910971E+03 -0.17731E-07 0.29890E-07 + 100 -0.2078910972E+03 -0.69371E-08 0.92123E-08 + 110 -0.2078910973E+03 -0.20328E-08 0.29653E-08 + 120 -0.2078910973E+03 -0.98827E-09 0.28043E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:15:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078910973E+03 ( -0.98996E+01/ion) + total orbital energy: -0.1707076943E+02 ( -0.35564E+00/electron) + hartree energy : 0.1165905142E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063469645E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8909045317E+02 ( -0.42424E+01/ion) + + kinetic (planewave) : 0.1443638123E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265111575E+03 ( -0.68023E+01/electron) + V_nl (planewave) : -0.2609116745E+01 ( -0.54357E-01/electron) + V_Coul (planewave) : 0.2331810284E+03 ( 0.48579E+01/electron) + V_xc. (planewave) : -0.6549533597E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118248259E+01 + + orbital energies: + 0.1448139E+00 ( 3.941eV) + 0.1244340E+00 ( 3.386eV) + 0.1203034E+00 ( 3.274eV) + 0.1054260E+00 ( 2.869eV) + 0.1022959E+00 ( 2.784eV) + 0.9518367E-01 ( 2.590eV) + 0.9087247E-01 ( 2.473eV) + 0.8399908E-01 ( 2.286eV) + 0.7646422E-01 ( 2.081eV) + 0.7020314E-01 ( 1.910eV) + 0.5506942E-01 ( 1.499eV) + 0.4043378E-01 ( 1.100eV) + 0.3776470E-01 ( 1.028eV) + 0.3556593E-01 ( 0.968eV) + 0.1715508E-01 ( 0.467eV) + 0.1186951E-01 ( 0.323eV) + 0.2334831E-02 ( 0.064eV) + -0.1347272E-01 ( -0.367eV) + -0.1539419E-01 ( -0.419eV) + -0.2872369E-01 ( -0.782eV) + -0.6273198E-01 ( -1.707eV) + -0.6711191E-01 ( -1.826eV) + -0.7210881E-01 ( -1.962eV) + -0.9097054E-01 ( -2.475eV) + -0.9319866E-01 ( -2.536eV) + -0.9696378E-01 ( -2.639eV) + -0.1155655E+00 ( -3.145eV) + -0.1207509E+00 ( -3.286eV) + -0.1331258E+00 ( -3.623eV) + -0.1380443E+00 ( -3.756eV) + -0.1434269E+00 ( -3.903eV) + -0.1471262E+00 ( -4.004eV) + -0.1664872E+00 ( -4.530eV) + -0.1859226E+00 ( -5.059eV) + -0.2541041E+00 ( -6.915eV) + -0.2621303E+00 ( -7.133eV) + -0.5413664E+00 ( -14.731eV) + -0.5442307E+00 ( -14.809eV) + -0.5468253E+00 ( -14.880eV) + -0.5542659E+00 ( -15.082eV) + -0.6005717E+00 ( -16.343eV) + -0.6051766E+00 ( -16.468eV) + -0.6445085E+00 ( -17.538eV) + -0.6499599E+00 ( -17.686eV) + -0.6675008E+00 ( -18.164eV) + -0.6722592E+00 ( -18.293eV) + -0.7553876E+00 ( -20.555eV) + -0.7601611E+00 ( -20.685eV) + + Total PSPW energy : -0.2078910973E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1588, 0.2692 ) au +|mu| = 0.3204 au, 0.8143 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1588, 0.2692 ) au +|mu| = 0.3204 au, 0.8143 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543404E+01 + main loop : 0.107102E+03 + epilogue : 0.569441E-01 + total : 0.112593E+03 + cputime/step: 0.399633E+00 ( 268 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.587365E+00 0.219166E-02 + dot products : 0.338696E+02 0.126379E+00 + geodesic : 0.212652E+02 0.793479E-01 + ffm_dgemm : 0.598582E+01 0.223351E-01 + fmf_dgemm : 0.147838E+02 0.551635E-01 + m_diagonalize : 0.132241E+00 0.493435E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.175538E+01 0.654993E-02 + local pseudopotentials : 0.128102E-02 0.477994E-05 + non-local pseudopotentials : 0.372699E+02 0.139067E+00 + hartree potentials : 0.615208E-01 0.229555E-03 + ion-ion interaction : 0.353190E+01 0.131787E-01 + structure factors : 0.736781E+00 0.274918E-02 + phase factors : 0.786781E-04 0.293575E-06 + masking and packing : 0.290190E+01 0.108280E-01 + queue fft : 0.276122E+02 0.103031E+00 + queue fft (serial) : 0.145846E+02 0.544200E-01 + queue fft (message passing): 0.114273E+02 0.426392E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:15:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:15:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.929 gamma= 95.702 + omega= 1696.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54993299 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:15:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078963282E+03 -0.16784E-06 0.96127E-05 + 20 -0.2078963291E+03 -0.40820E-07 0.21336E-06 + 30 -0.2078963293E+03 -0.10107E-07 0.24906E-07 + 40 -0.2078963294E+03 -0.36737E-08 0.86675E-08 + 50 -0.2078963294E+03 -0.16164E-08 0.44395E-08 + 60 -0.2078963294E+03 -0.97162E-09 0.12498E-08 + 70 -0.2078963294E+03 -0.96034E-09 0.95935E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:16:33 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078963294E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708096181E+02 ( -0.35585E+00/electron) + hartree energy : 0.1165922062E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063270673E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908328584E+02 ( -0.42421E+01/ion) + + kinetic (planewave) : 0.1443621121E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265187751E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2615879979E+01 ( -0.54497E-01/electron) + V_Coul (planewave) : 0.2331844124E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549283119E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118320254E+01 + + orbital energies: + 0.1445723E+00 ( 3.934eV) + 0.1241423E+00 ( 3.378eV) + 0.1200362E+00 ( 3.266eV) + 0.1052643E+00 ( 2.864eV) + 0.1021395E+00 ( 2.779eV) + 0.9494643E-01 ( 2.584eV) + 0.9066619E-01 ( 2.467eV) + 0.8393905E-01 ( 2.284eV) + 0.7630154E-01 ( 2.076eV) + 0.7007718E-01 ( 1.907eV) + 0.5506084E-01 ( 1.498eV) + 0.4021965E-01 ( 1.094eV) + 0.3767072E-01 ( 1.025eV) + 0.3536212E-01 ( 0.962eV) + 0.1717217E-01 ( 0.467eV) + 0.1184427E-01 ( 0.322eV) + 0.2316890E-02 ( 0.063eV) + -0.1359304E-01 ( -0.370eV) + -0.1555981E-01 ( -0.423eV) + -0.2897912E-01 ( -0.789eV) + -0.6285325E-01 ( -1.710eV) + -0.6715934E-01 ( -1.828eV) + -0.7206136E-01 ( -1.961eV) + -0.9099462E-01 ( -2.476eV) + -0.9329837E-01 ( -2.539eV) + -0.9691334E-01 ( -2.637eV) + -0.1155795E+00 ( -3.145eV) + -0.1208509E+00 ( -3.289eV) + -0.1332475E+00 ( -3.626eV) + -0.1382319E+00 ( -3.762eV) + -0.1435259E+00 ( -3.906eV) + -0.1473086E+00 ( -4.009eV) + -0.1666442E+00 ( -4.535eV) + -0.1860713E+00 ( -5.063eV) + -0.2542413E+00 ( -6.918eV) + -0.2622739E+00 ( -7.137eV) + -0.5413543E+00 ( -14.731eV) + -0.5442476E+00 ( -14.810eV) + -0.5469258E+00 ( -14.883eV) + -0.5544938E+00 ( -15.089eV) + -0.6004501E+00 ( -16.339eV) + -0.6050545E+00 ( -16.465eV) + -0.6446075E+00 ( -17.541eV) + -0.6500475E+00 ( -17.689eV) + -0.6675719E+00 ( -18.166eV) + -0.6723275E+00 ( -18.295eV) + -0.7554849E+00 ( -20.558eV) + -0.7602598E+00 ( -20.688eV) + + Total PSPW energy : -0.2078963294E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1581, 0.2686 ) au +|mu| = 0.3195 au, 0.8120 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1581, 0.2686 ) au +|mu| = 0.3195 au, 0.8120 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544120E+01 + main loop : 0.584871E+02 + epilogue : 0.581460E-01 + total : 0.639864E+02 + cputime/step: 0.400596E+00 ( 146 evalulations, 61 linesearches) + + +Time spent doing total step + FFTs : 0.322637E+00 0.220984E-02 + dot products : 0.184481E+02 0.126357E+00 + geodesic : 0.113816E+02 0.779564E-01 + ffm_dgemm : 0.320131E+01 0.219268E-01 + fmf_dgemm : 0.799884E+01 0.547866E-01 + m_diagonalize : 0.708570E-01 0.485322E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.955918E+00 0.654739E-02 + local pseudopotentials : 0.125623E-02 0.860430E-05 + non-local pseudopotentials : 0.204705E+02 0.140209E+00 + hartree potentials : 0.338457E-01 0.231820E-03 + ion-ion interaction : 0.205949E+01 0.141061E-01 + structure factors : 0.417782E+00 0.286152E-02 + phase factors : 0.829697E-04 0.568285E-06 + masking and packing : 0.161610E+01 0.110692E-01 + queue fft : 0.151667E+02 0.103881E+00 + queue fft (serial) : 0.796398E+01 0.545478E-01 + queue fft (message passing): 0.629614E+01 0.431243E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:16:33 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:16:33 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.927 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.777 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.148 b= 14.036 c= 15.044 + alpha= 88.159 beta= 82.932 gamma= 95.699 + omega= 1697.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55015362 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:16:38 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078986191E+03 -0.93667E-07 0.41980E-05 + 20 -0.2078986196E+03 -0.18385E-07 0.10453E-06 + 30 -0.2078986197E+03 -0.43168E-08 0.14350E-07 + 40 -0.2078986197E+03 -0.12417E-08 0.36741E-08 + 50 -0.2078986197E+03 -0.98311E-09 0.18211E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:17:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078986197E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708919566E+02 ( -0.35602E+00/electron) + hartree energy : 0.1165906041E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063108301E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8907850100E+02 ( -0.42418E+01/ion) + + kinetic (planewave) : 0.1443573528E+03 ( 0.30074E+01/electron) + V_local (planewave) : -0.3265189656E+03 ( -0.68025E+01/electron) + V_nl (planewave) : -0.2618027005E+01 ( -0.54542E-01/electron) + V_Coul (planewave) : 0.2331812082E+03 ( 0.48579E+01/electron) + V_xc. (planewave) : -0.6549076408E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118381193E+01 + + orbital energies: + 0.1444365E+00 ( 3.930eV) + 0.1240259E+00 ( 3.375eV) + 0.1199239E+00 ( 3.263eV) + 0.1052405E+00 ( 2.864eV) + 0.1019570E+00 ( 2.774eV) + 0.9481925E-01 ( 2.580eV) + 0.9053854E-01 ( 2.464eV) + 0.8377426E-01 ( 2.280eV) + 0.7624952E-01 ( 2.075eV) + 0.6994060E-01 ( 1.903eV) + 0.5502606E-01 ( 1.497eV) + 0.4013800E-01 ( 1.092eV) + 0.3762894E-01 ( 1.024eV) + 0.3527893E-01 ( 0.960eV) + 0.1698185E-01 ( 0.462eV) + 0.1172532E-01 ( 0.319eV) + 0.2216737E-02 ( 0.060eV) + -0.1369964E-01 ( -0.373eV) + -0.1568598E-01 ( -0.427eV) + -0.2908967E-01 ( -0.792eV) + -0.6296151E-01 ( -1.713eV) + -0.6721972E-01 ( -1.829eV) + -0.7206009E-01 ( -1.961eV) + -0.9101906E-01 ( -2.477eV) + -0.9337495E-01 ( -2.541eV) + -0.9692385E-01 ( -2.637eV) + -0.1155970E+00 ( -3.146eV) + -0.1208878E+00 ( -3.290eV) + -0.1333559E+00 ( -3.629eV) + -0.1383317E+00 ( -3.764eV) + -0.1436104E+00 ( -3.908eV) + -0.1474014E+00 ( -4.011eV) + -0.1667399E+00 ( -4.537eV) + -0.1861616E+00 ( -5.066eV) + -0.2543789E+00 ( -6.922eV) + -0.2623887E+00 ( -7.140eV) + -0.5414132E+00 ( -14.733eV) + -0.5443096E+00 ( -14.812eV) + -0.5470121E+00 ( -14.885eV) + -0.5546127E+00 ( -15.092eV) + -0.6004405E+00 ( -16.339eV) + -0.6050481E+00 ( -16.464eV) + -0.6446797E+00 ( -17.543eV) + -0.6501200E+00 ( -17.691eV) + -0.6676462E+00 ( -18.168eV) + -0.6724049E+00 ( -18.297eV) + -0.7555720E+00 ( -20.560eV) + -0.7603530E+00 ( -20.690eV) + + Total PSPW energy : -0.2078986197E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0705, 0.1583, 0.2686 ) au +|mu| = 0.3196 au, 0.8124 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0705, 0.1583, 0.2686 ) au +|mu| = 0.3196 au, 0.8124 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543626E+01 + main loop : 0.412156E+02 + epilogue : 0.581601E-01 + total : 0.467100E+02 + cputime/step: 0.396304E+00 ( 104 evalulations, 44 linesearches) + + +Time spent doing total step + FFTs : 0.229494E+00 0.220667E-02 + dot products : 0.128784E+02 0.123831E+00 + geodesic : 0.788671E+01 0.758338E-01 + ffm_dgemm : 0.227573E+01 0.218820E-01 + fmf_dgemm : 0.578541E+01 0.556290E-01 + m_diagonalize : 0.513451E-01 0.493703E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.682135E+00 0.655899E-02 + local pseudopotentials : 0.124216E-02 0.119439E-04 + non-local pseudopotentials : 0.144820E+02 0.139250E+00 + hartree potentials : 0.238857E-01 0.229670E-03 + ion-ion interaction : 0.147141E+01 0.141482E-01 + structure factors : 0.298298E+00 0.286825E-02 + phase factors : 0.801086E-04 0.770275E-06 + masking and packing : 0.110274E+01 0.106033E-01 + queue fft : 0.105506E+02 0.101448E+00 + queue fft (serial) : 0.564622E+01 0.542906E-01 + queue fft (message passing): 0.428942E+01 0.412444E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:17:20 2011 <<< +warning: line search wanted E= -207.899053 found E= -207.891097 Giving up search, set alpha= 0.00 + + -------- + Step 41 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34254470 6.94446258 4.92120720 + 2 Si 14.0000 4.77906832 6.61915011 12.08664202 + 3 Si 14.0000 1.22673901 11.61951210 5.01003352 + 4 Si 14.0000 4.89487402 1.94410059 11.99781570 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22066119 11.54417456 16.07567301 + 7 Mg 12.0000 3.90095184 2.01943812 0.93217622 + 8 O 8.0000 1.10641468 11.59874020 2.32879289 + 9 O 8.0000 5.01519835 1.96487249 14.67905634 + 10 O 8.0000 5.11969490 8.93752936 3.09611861 + 11 O 8.0000 1.00191813 4.62608333 13.91173061 + 12 O 8.0000 1.21825070 6.92513868 2.24139774 + 13 O 8.0000 4.90336233 6.63847400 14.76645148 + 14 O 8.0000 -0.67998013 13.07579360 5.48593516 + 15 O 8.0000 6.80159316 0.48781908 11.52191406 + 16 O 8.0000 3.28925857 12.50719675 6.39012082 + 17 O 8.0000 2.83235446 1.05641594 10.61772840 + 18 O 8.0000 1.18040583 9.30302479 5.82044804 + 19 O 8.0000 4.94120720 4.26058790 11.18740118 + 20 H 1.0000 5.16317498 8.96157591 4.48927680 + 21 H 1.0000 0.95843804 4.60203677 12.51857242 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + a= 8.147 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.930 gamma= 95.702 + omega= 1696.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:17:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996702736025 48.00000000000001 3.2972639750994404E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.925 -0.638 1.778 > + a2=< -0.362 14.029 0.256 > + a3=< -1.441 0.173 14.974 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.147 b= 14.036 c= 15.044 + alpha= 88.158 beta= 82.930 gamma= 95.702 + omega= 1696.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54998816 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:17:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962566E+03 -0.77128E-07 0.27610E-05 + 20 -0.2078962570E+03 -0.13755E-07 0.75226E-07 + 30 -0.2078962570E+03 -0.30506E-08 0.95083E-08 + 40 -0.2078962570E+03 -0.71864E-09 0.24439E-08 + 50 -0.2078962570E+03 -0.63800E-09 0.76598E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:18:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078962570E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708309264E+02 ( -0.35590E+00/electron) + hartree energy : 0.1165910396E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063215241E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908209012E+02 ( -0.42420E+01/ion) + + kinetic (planewave) : 0.1443590636E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265167969E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2615320830E+01 ( -0.54486E-01/electron) + V_Coul (planewave) : 0.2331820792E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549211774E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118337514E+01 + + orbital energies: + 0.1445348E+00 ( 3.933eV) + 0.1241124E+00 ( 3.377eV) + 0.1200058E+00 ( 3.266eV) + 0.1052386E+00 ( 2.864eV) + 0.1021119E+00 ( 2.779eV) + 0.9491271E-01 ( 2.583eV) + 0.9063918E-01 ( 2.466eV) + 0.8391206E-01 ( 2.283eV) + 0.7627731E-01 ( 2.076eV) + 0.7004980E-01 ( 1.906eV) + 0.5504302E-01 ( 1.498eV) + 0.4019220E-01 ( 1.094eV) + 0.3765233E-01 ( 1.025eV) + 0.3533840E-01 ( 0.962eV) + 0.1715647E-01 ( 0.467eV) + 0.1182817E-01 ( 0.322eV) + 0.2301162E-02 ( 0.063eV) + -0.1361333E-01 ( -0.370eV) + -0.1558555E-01 ( -0.424eV) + -0.2900832E-01 ( -0.789eV) + -0.6286964E-01 ( -1.711eV) + -0.6717520E-01 ( -1.828eV) + -0.7206659E-01 ( -1.961eV) + -0.9100323E-01 ( -2.476eV) + -0.9331442E-01 ( -2.539eV) + -0.9692055E-01 ( -2.637eV) + -0.1155900E+00 ( -3.145eV) + -0.1208689E+00 ( -3.289eV) + -0.1332671E+00 ( -3.626eV) + -0.1382510E+00 ( -3.762eV) + -0.1435453E+00 ( -3.906eV) + -0.1473289E+00 ( -4.009eV) + -0.1666647E+00 ( -4.535eV) + -0.1860898E+00 ( -5.064eV) + -0.2542722E+00 ( -6.919eV) + -0.2623057E+00 ( -7.138eV) + -0.5413830E+00 ( -14.732eV) + -0.5442778E+00 ( -14.811eV) + -0.5469592E+00 ( -14.884eV) + -0.5545306E+00 ( -15.090eV) + -0.6004603E+00 ( -16.339eV) + -0.6050651E+00 ( -16.465eV) + -0.6446257E+00 ( -17.541eV) + -0.6500681E+00 ( -17.689eV) + -0.6675936E+00 ( -18.166eV) + -0.6723507E+00 ( -18.296eV) + -0.7555102E+00 ( -20.559eV) + -0.7602878E+00 ( -20.689eV) + + Total PSPW energy : -0.2078962570E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0704, 0.1581, 0.2687 ) au +|mu| = 0.3196 au, 0.8124 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0704, 0.1581, 0.2687 ) au +|mu| = 0.3196 au, 0.8124 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09567 0.05650 -0.00420 ) + ( 0.07840 0.00284 -0.07676 ) + ( 0.01328 -0.07142 0.00652 ) + =================================================== + |S| = 0.17242E+00 + pressure = 0.350E-01 au + = 0.103E+02 Mbar + = 0.103E+04 GPa + = 0.102E+08 atm + + + dE/da = 0.08982 + dE/db = 0.00008 + dE/dc = 0.00601 + dE/dalpha = 1.16272 + dE/dbeta = 0.08158 + dE/dgamma = -0.70010 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552686E+01 + main loop : 0.452191E+02 + epilogue : 0.593200E-01 + total : 0.508053E+02 + cputime/step: 0.486227E+00 ( 93 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.255226E+00 0.274437E-02 + dot products : 0.124095E+02 0.133436E+00 + geodesic : 0.655391E+01 0.704722E-01 + ffm_dgemm : 0.210119E+01 0.225934E-01 + fmf_dgemm : 0.525893E+01 0.565476E-01 + m_diagonalize : 0.476997E-01 0.512900E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.609618E+00 0.655504E-02 + local pseudopotentials : 0.934696E-02 0.100505E-03 + non-local pseudopotentials : 0.144904E+02 0.155811E+00 + hartree potentials : 0.218918E-01 0.235396E-03 + ion-ion interaction : 0.240726E+01 0.258845E-01 + structure factors : 0.319357E+00 0.343394E-02 + phase factors : 0.870228E-04 0.935729E-06 + masking and packing : 0.103448E+01 0.111234E-01 + queue fft : 0.955940E+01 0.102789E+00 + queue fft (serial) : 0.504807E+01 0.542803E-01 + queue fft (message passing): 0.394197E+01 0.423868E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:18:11 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 41 -207.89625704 2.5D-03 0.09567 0.02032 0.00008 0.00065 7795.2 + ok ok + + Taking step in negative mode 1 eval=-7.9D+00 grad= 7.8D-02 step=-9.9D-03 + Forcing step in negative mode 2 eval=-3.5D+00 grad= 2.7D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-4.6D-01 grad= 9.6D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.63 + Restricting overall step due to uphill motion. alpha= 0.32 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:18:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99910274917269 48.00000000000001 8.9725082730751637E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.894 -0.641 1.774 > + a2=< -0.368 14.026 0.260 > + a3=< -1.441 0.177 14.880 > + reciprocal: b1=< 0.781 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.094 -0.010 0.413 > + lattice: a= 8.117 b= 14.033 c= 14.951 + alpha= 88.121 beta= 82.945 gamma= 95.765 + omega= 1679.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3864 waves 3864 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3864 waves 3864 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.55012019 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:18:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078221161E+03 -0.95471E-05 0.14897E-02 + 20 -0.2078221417E+03 -0.78836E-06 0.20217E-05 + 30 -0.2078221459E+03 -0.23996E-06 0.75383E-06 + 40 -0.2078221472E+03 -0.81801E-07 0.20482E-06 + 50 -0.2078221476E+03 -0.21563E-07 0.61602E-07 + 60 -0.2078221478E+03 -0.68630E-08 0.12698E-07 + 70 -0.2078221478E+03 -0.21694E-08 0.43155E-08 + 80 -0.2078221478E+03 -0.92608E-09 0.71945E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:19:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078221478E+03 ( -0.98963E+01/ion) + total orbital energy: -0.1685343448E+02 ( -0.35111E+00/electron) + hartree energy : 0.1164388570E+03 ( 0.24258E+01/electron) + exc-corr energy : -0.5069188321E+02 ( -0.10561E+01/electron) + ion-ion energy : -0.8940742484E+02 ( -0.42575E+01/ion) + + kinetic (planewave) : 0.1445732699E+03 ( 0.30119E+01/electron) + V_local (planewave) : -0.3261558563E+03 ( -0.67949E+01/electron) + V_nl (planewave) : -0.2579110361E+01 ( -0.53731E-01/electron) + V_Coul (planewave) : 0.2328777140E+03 ( 0.48516E+01/electron) + V_xc. (planewave) : -0.6556945173E+02 ( -0.13660E+01/electron) + Virial Coefficient : -0.1116573655E+01 + + orbital energies: + 0.1491262E+00 ( 4.058eV) + 0.1275342E+00 ( 3.470eV) + 0.1232015E+00 ( 3.353eV) + 0.1093075E+00 ( 2.974eV) + 0.1055107E+00 ( 2.871eV) + 0.9922479E-01 ( 2.700eV) + 0.9402022E-01 ( 2.558eV) + 0.8695480E-01 ( 2.366eV) + 0.7933503E-01 ( 2.159eV) + 0.7292475E-01 ( 1.984eV) + 0.5751846E-01 ( 1.565eV) + 0.4308095E-01 ( 1.172eV) + 0.3994958E-01 ( 1.087eV) + 0.3752822E-01 ( 1.021eV) + 0.1909043E-01 ( 0.519eV) + 0.1417853E-01 ( 0.386eV) + 0.4317647E-02 ( 0.117eV) + -0.1077060E-01 ( -0.293eV) + -0.1296677E-01 ( -0.353eV) + -0.2574004E-01 ( -0.700eV) + -0.6042235E-01 ( -1.644eV) + -0.6513278E-01 ( -1.772eV) + -0.7030826E-01 ( -1.913eV) + -0.8930247E-01 ( -2.430eV) + -0.9102820E-01 ( -2.477eV) + -0.9579392E-01 ( -2.607eV) + -0.1134718E+00 ( -3.088eV) + -0.1187217E+00 ( -3.231eV) + -0.1307431E+00 ( -3.558eV) + -0.1356946E+00 ( -3.692eV) + -0.1415779E+00 ( -3.853eV) + -0.1452118E+00 ( -3.951eV) + -0.1639000E+00 ( -4.460eV) + -0.1837915E+00 ( -5.001eV) + -0.2512008E+00 ( -6.836eV) + -0.2594877E+00 ( -7.061eV) + -0.5391179E+00 ( -14.670eV) + -0.5421770E+00 ( -14.754eV) + -0.5448796E+00 ( -14.827eV) + -0.5527447E+00 ( -15.041eV) + -0.5989238E+00 ( -16.298eV) + -0.6036865E+00 ( -16.427eV) + -0.6439571E+00 ( -17.523eV) + -0.6496296E+00 ( -17.677eV) + -0.6664649E+00 ( -18.136eV) + -0.6712965E+00 ( -18.267eV) + -0.7532635E+00 ( -20.498eV) + -0.7581132E+00 ( -20.629eV) + + Total PSPW energy : -0.2078221478E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0682, 0.1609, 0.2729 ) au +|mu| = 0.3241 au, 0.8236 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0682, 0.1609, 0.2729 ) au +|mu| = 0.3241 au, 0.8236 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549577E+01 + main loop : 0.690449E+02 + epilogue : 0.613270E-01 + total : 0.746020E+02 + cputime/step: 0.385726E+00 ( 179 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.392867E+00 0.219479E-02 + dot products : 0.213162E+02 0.119085E+00 + geodesic : 0.127484E+02 0.712201E-01 + ffm_dgemm : 0.386951E+01 0.216174E-01 + fmf_dgemm : 0.956272E+01 0.534230E-01 + m_diagonalize : 0.872526E-01 0.487445E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.117169E+01 0.654575E-02 + local pseudopotentials : 0.125599E-02 0.701670E-05 + non-local pseudopotentials : 0.239091E+02 0.133571E+00 + hartree potentials : 0.416219E-01 0.232525E-03 + ion-ion interaction : 0.235307E+01 0.131456E-01 + structure factors : 0.484577E+00 0.270714E-02 + phase factors : 0.789165E-04 0.440875E-06 + masking and packing : 0.191844E+01 0.107175E-01 + queue fft : 0.184261E+02 0.102939E+00 + queue fft (serial) : 0.979375E+01 0.547137E-01 + queue fft (message passing): 0.757390E+01 0.423123E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:19:25 2011 <<< + Line search: + step= 0.32 grad=-1.5D-02 hess= 7.8D-01 energy= -207.822148 mode=bracket + new step= 0.01 predicted energy= -207.896329 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:19:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.257 > + a3=< -1.441 0.173 14.971 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.035 c= 15.041 + alpha= 88.157 beta= 82.930 gamma= 95.703 + omega= 1696.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3913 waves 3913 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3913 waves 3913 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54999262 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:19:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078930710E+03 -0.10502E-04 0.16119E-02 + 20 -0.2078930980E+03 -0.79131E-06 0.20250E-05 + 30 -0.2078931020E+03 -0.23418E-06 0.71400E-06 + 40 -0.2078931032E+03 -0.76949E-07 0.18920E-06 + 50 -0.2078931037E+03 -0.21884E-07 0.67542E-07 + 60 -0.2078931038E+03 -0.69416E-08 0.13056E-07 + 70 -0.2078931038E+03 -0.27147E-08 0.52158E-08 + 80 -0.2078931038E+03 -0.79898E-09 0.21457E-08 + 90 -0.2078931038E+03 -0.73587E-09 0.17413E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:20:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078931038E+03 ( -0.98997E+01/ion) + total orbital energy: -0.1707526254E+02 ( -0.35573E+00/electron) + hartree energy : 0.1165864458E+03 ( 0.24289E+01/electron) + exc-corr energy : -0.5063377767E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8909183521E+02 ( -0.42425E+01/ion) + + kinetic (planewave) : 0.1443629977E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3265042430E+03 ( -0.68022E+01/electron) + V_nl (planewave) : -0.2612691451E+01 ( -0.54431E-01/electron) + V_Coul (planewave) : 0.2331728917E+03 ( 0.48578E+01/electron) + V_xc. (planewave) : -0.6549421742E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118280050E+01 + + orbital energies: + 0.1446423E+00 ( 3.936eV) + 0.1242168E+00 ( 3.380eV) + 0.1201025E+00 ( 3.268eV) + 0.1055024E+00 ( 2.871eV) + 0.1022620E+00 ( 2.783eV) + 0.9509405E-01 ( 2.588eV) + 0.9073895E-01 ( 2.469eV) + 0.8401152E-01 ( 2.286eV) + 0.7642105E-01 ( 2.080eV) + 0.7019225E-01 ( 1.910eV) + 0.5513421E-01 ( 1.500eV) + 0.4028835E-01 ( 1.096eV) + 0.3772384E-01 ( 1.027eV) + 0.3542531E-01 ( 0.964eV) + 0.1721177E-01 ( 0.468eV) + 0.1188297E-01 ( 0.323eV) + 0.2362584E-02 ( 0.064eV) + -0.1353071E-01 ( -0.368eV) + -0.1546869E-01 ( -0.421eV) + -0.2888507E-01 ( -0.786eV) + -0.6277527E-01 ( -1.708eV) + -0.6714015E-01 ( -1.827eV) + -0.7202483E-01 ( -1.960eV) + -0.9091817E-01 ( -2.474eV) + -0.9324629E-01 ( -2.537eV) + -0.9688689E-01 ( -2.636eV) + -0.1154916E+00 ( -3.143eV) + -0.1207696E+00 ( -3.286eV) + -0.1332178E+00 ( -3.625eV) + -0.1382063E+00 ( -3.761eV) + -0.1435154E+00 ( -3.905eV) + -0.1472530E+00 ( -4.007eV) + -0.1665680E+00 ( -4.533eV) + -0.1859996E+00 ( -5.061eV) + -0.2541884E+00 ( -6.917eV) + -0.2622194E+00 ( -7.135eV) + -0.5413040E+00 ( -14.730eV) + -0.5442067E+00 ( -14.809eV) + -0.5468868E+00 ( -14.882eV) + -0.5544586E+00 ( -15.088eV) + -0.6004156E+00 ( -16.338eV) + -0.6050264E+00 ( -16.464eV) + -0.6445793E+00 ( -17.540eV) + -0.6500367E+00 ( -17.689eV) + -0.6675843E+00 ( -18.166eV) + -0.6723456E+00 ( -18.296eV) + -0.7554580E+00 ( -20.557eV) + -0.7602367E+00 ( -20.687eV) + + Total PSPW energy : -0.2078931038E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0701, 0.1581, 0.2685 ) au +|mu| = 0.3194 au, 0.8118 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0701, 0.1581, 0.2685 ) au +|mu| = 0.3194 au, 0.8118 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543400E+01 + main loop : 0.742130E+02 + epilogue : 0.581729E-01 + total : 0.797052E+02 + cputime/step: 0.392662E+00 ( 189 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.415780E+00 0.219989E-02 + dot products : 0.229896E+02 0.121638E+00 + geodesic : 0.138587E+02 0.733263E-01 + ffm_dgemm : 0.413659E+01 0.218867E-01 + fmf_dgemm : 0.105970E+02 0.560685E-01 + m_diagonalize : 0.939896E-01 0.497300E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.123785E+01 0.654945E-02 + local pseudopotentials : 0.124502E-02 0.658742E-05 + non-local pseudopotentials : 0.262102E+02 0.138678E+00 + hartree potentials : 0.442638E-01 0.234200E-03 + ion-ion interaction : 0.264785E+01 0.140098E-01 + structure factors : 0.532301E+00 0.281641E-02 + phase factors : 0.820160E-04 0.433947E-06 + masking and packing : 0.199665E+01 0.105643E-01 + queue fft : 0.192469E+02 0.101836E+00 + queue fft (serial) : 0.102652E+02 0.543130E-01 + queue fft (message passing): 0.783010E+01 0.414291E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:20:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:20:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.036 c= 15.043 + alpha= 88.158 beta= 82.930 gamma= 95.702 + omega= 1696.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54998928 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:20:50 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962925E+03 -0.45033E-07 0.26061E-05 + 20 -0.2078962927E+03 -0.83099E-08 0.26293E-07 + 30 -0.2078962927E+03 -0.29452E-08 0.65786E-08 + 40 -0.2078962928E+03 -0.75551E-09 0.23118E-08 + 50 -0.2078962928E+03 -0.61159E-09 0.73757E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078962928E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708105832E+02 ( -0.35586E+00/electron) + hartree energy : 0.1165908532E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063274561E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908452607E+02 ( -0.42421E+01/ion) + + kinetic (planewave) : 0.1443623681E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265161771E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2616065352E+01 ( -0.54501E-01/electron) + V_Coul (planewave) : 0.2331817064E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549289044E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118320713E+01 + + orbital energies: + 0.1445714E+00 ( 3.934eV) + 0.1241410E+00 ( 3.378eV) + 0.1200281E+00 ( 3.266eV) + 0.1052726E+00 ( 2.865eV) + 0.1021403E+00 ( 2.779eV) + 0.9493983E-01 ( 2.583eV) + 0.9065944E-01 ( 2.467eV) + 0.8394222E-01 ( 2.284eV) + 0.7630220E-01 ( 2.076eV) + 0.7007931E-01 ( 1.907eV) + 0.5506631E-01 ( 1.498eV) + 0.4021190E-01 ( 1.094eV) + 0.3767522E-01 ( 1.025eV) + 0.3535594E-01 ( 0.962eV) + 0.1717853E-01 ( 0.467eV) + 0.1184819E-01 ( 0.322eV) + 0.2320192E-02 ( 0.063eV) + -0.1359265E-01 ( -0.370eV) + -0.1556492E-01 ( -0.424eV) + -0.2899002E-01 ( -0.789eV) + -0.6285424E-01 ( -1.710eV) + -0.6715935E-01 ( -1.828eV) + -0.7205033E-01 ( -1.961eV) + -0.9098727E-01 ( -2.476eV) + -0.9329831E-01 ( -2.539eV) + -0.9690819E-01 ( -2.637eV) + -0.1155705E+00 ( -3.145eV) + -0.1208542E+00 ( -3.289eV) + -0.1332487E+00 ( -3.626eV) + -0.1382324E+00 ( -3.762eV) + -0.1435324E+00 ( -3.906eV) + -0.1473145E+00 ( -4.009eV) + -0.1666490E+00 ( -4.535eV) + -0.1860760E+00 ( -5.063eV) + -0.2542420E+00 ( -6.918eV) + -0.2622818E+00 ( -7.137eV) + -0.5413502E+00 ( -14.731eV) + -0.5442469E+00 ( -14.810eV) + -0.5469321E+00 ( -14.883eV) + -0.5545161E+00 ( -15.089eV) + -0.6004344E+00 ( -16.339eV) + -0.6050406E+00 ( -16.464eV) + -0.6446099E+00 ( -17.541eV) + -0.6500591E+00 ( -17.689eV) + -0.6675772E+00 ( -18.166eV) + -0.6723379E+00 ( -18.295eV) + -0.7554841E+00 ( -20.558eV) + -0.7602669E+00 ( -20.688eV) + + Total PSPW energy : -0.2078962928E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1582, 0.2690 ) au +|mu| = 0.3199 au, 0.8130 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1582, 0.2690 ) au +|mu| = 0.3199 au, 0.8130 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544194E+01 + main loop : 0.388098E+02 + epilogue : 0.594800E-01 + total : 0.443113E+02 + cputime/step: 0.400102E+00 ( 97 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.215897E+00 0.222574E-02 + dot products : 0.121009E+02 0.124752E+00 + geodesic : 0.723621E+01 0.746001E-01 + ffm_dgemm : 0.213767E+01 0.220379E-01 + fmf_dgemm : 0.534571E+01 0.551104E-01 + m_diagonalize : 0.473208E-01 0.487844E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.634944E+00 0.654582E-02 + local pseudopotentials : 0.127888E-02 0.131843E-04 + non-local pseudopotentials : 0.137367E+02 0.141616E+00 + hartree potentials : 0.226865E-01 0.233881E-03 + ion-ion interaction : 0.147187E+01 0.151739E-01 + structure factors : 0.287646E+00 0.296542E-02 + phase factors : 0.782013E-04 0.806199E-06 + masking and packing : 0.106911E+01 0.110218E-01 + queue fft : 0.100349E+02 0.103452E+00 + queue fft (serial) : 0.528048E+01 0.544380E-01 + queue fft (message passing): 0.415910E+01 0.428774E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:29 2011 <<< +warning: line search wanted E= -207.896329 found E= -207.893104 Backtracked to alpha= 0.00 + + -------- + Step 42 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.34246480 6.94445403 4.92100719 + 2 Si 14.0000 4.77887317 6.61914140 12.08613137 + 3 Si 14.0000 1.22664278 11.61949614 5.00984197 + 4 Si 14.0000 4.89469519 1.94409929 11.99729658 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.22050803 11.54417385 16.07497221 + 7 Mg 12.0000 3.90082995 2.01942158 0.93216635 + 8 O 8.0000 1.10632898 11.59872016 2.32872548 + 9 O 8.0000 5.01500899 1.96487527 14.67841308 + 10 O 8.0000 5.11950395 8.93750008 3.09603637 + 11 O 8.0000 1.00183402 4.62609535 13.91110218 + 12 O 8.0000 1.21818143 6.92512607 2.24132178 + 13 O 8.0000 4.90315655 6.63846936 14.76581678 + 14 O 8.0000 -0.68002935 13.07578314 5.48571201 + 15 O 8.0000 6.80136732 0.48781229 11.52142655 + 16 O 8.0000 3.28909632 12.50717386 6.38988216 + 17 O 8.0000 2.83224165 1.05642157 10.61725640 + 18 O 8.0000 1.18031841 9.30301435 5.82021171 + 19 O 8.0000 4.94101957 4.26058108 11.18692685 + 20 H 1.0000 5.16297906 8.96154880 4.48912996 + 21 H 1.0000 0.95835892 4.60204662 12.51800859 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.973 > + a= 8.146 b= 14.036 c= 15.043 + alpha= 88.158 beta= 82.930 gamma= 95.702 + omega= 1696.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:29 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.924 -0.638 1.777 > + a2=< -0.362 14.028 0.256 > + a3=< -1.441 0.173 14.973 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.146 b= 14.036 c= 15.043 + alpha= 88.158 beta= 82.930 gamma= 95.702 + omega= 1696.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3915 waves 3915 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54998928 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078962928E+03 -0.28558E-09 0.13221E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:21:31 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078962928E+03 ( -0.98998E+01/ion) + total orbital energy: -0.1708105818E+02 ( -0.35586E+00/electron) + hartree energy : 0.1165908533E+03 ( 0.24290E+01/electron) + exc-corr energy : -0.5063274561E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8908452607E+02 ( -0.42421E+01/ion) + + kinetic (planewave) : 0.1443623675E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265161772E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2616064733E+01 ( -0.54501E-01/electron) + V_Coul (planewave) : 0.2331817067E+03 ( 0.48580E+01/electron) + V_xc. (planewave) : -0.6549289043E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118320713E+01 + + orbital energies: + 0.1445714E+00 ( 3.934eV) + 0.1241410E+00 ( 3.378eV) + 0.1200281E+00 ( 3.266eV) + 0.1052726E+00 ( 2.865eV) + 0.1021404E+00 ( 2.779eV) + 0.9493983E-01 ( 2.583eV) + 0.9065944E-01 ( 2.467eV) + 0.8394223E-01 ( 2.284eV) + 0.7630219E-01 ( 2.076eV) + 0.7007931E-01 ( 1.907eV) + 0.5506632E-01 ( 1.498eV) + 0.4021190E-01 ( 1.094eV) + 0.3767522E-01 ( 1.025eV) + 0.3535594E-01 ( 0.962eV) + 0.1717853E-01 ( 0.467eV) + 0.1184819E-01 ( 0.322eV) + 0.2320194E-02 ( 0.063eV) + -0.1359265E-01 ( -0.370eV) + -0.1556492E-01 ( -0.424eV) + -0.2899002E-01 ( -0.789eV) + -0.6285424E-01 ( -1.710eV) + -0.6715935E-01 ( -1.828eV) + -0.7205032E-01 ( -1.961eV) + -0.9098727E-01 ( -2.476eV) + -0.9329830E-01 ( -2.539eV) + -0.9690819E-01 ( -2.637eV) + -0.1155705E+00 ( -3.145eV) + -0.1208542E+00 ( -3.289eV) + -0.1332487E+00 ( -3.626eV) + -0.1382324E+00 ( -3.762eV) + -0.1435324E+00 ( -3.906eV) + -0.1473145E+00 ( -4.009eV) + -0.1666490E+00 ( -4.535eV) + -0.1860760E+00 ( -5.063eV) + -0.2542420E+00 ( -6.918eV) + -0.2622818E+00 ( -7.137eV) + -0.5413502E+00 ( -14.731eV) + -0.5442469E+00 ( -14.810eV) + -0.5469321E+00 ( -14.883eV) + -0.5545161E+00 ( -15.089eV) + -0.6004343E+00 ( -16.339eV) + -0.6050406E+00 ( -16.464eV) + -0.6446099E+00 ( -17.541eV) + -0.6500591E+00 ( -17.689eV) + -0.6675772E+00 ( -18.166eV) + -0.6723379E+00 ( -18.295eV) + -0.7554841E+00 ( -20.558eV) + -0.7602669E+00 ( -20.688eV) + + Total PSPW energy : -0.2078962928E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1582, 0.2690 ) au +|mu| = 0.3199 au, 0.8130 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1582, 0.2690 ) au +|mu| = 0.3199 au, 0.8130 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09552 0.05650 -0.00419 ) + ( 0.07841 0.00279 -0.07677 ) + ( 0.01324 -0.07143 0.00637 ) + =================================================== + |S| = 0.17234E+00 + pressure = 0.349E-01 au + = 0.103E+02 Mbar + = 0.103E+04 GPa + = 0.101E+08 atm + + + dE/da = 0.08967 + dE/db = 0.00003 + dE/dc = 0.00586 + dE/dalpha = 1.16283 + dE/dbeta = 0.08160 + dE/dgamma = -0.69999 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.244158E+00 + main loop : 0.103631E+02 + epilogue : 0.594659E-01 + total : 0.106668E+02 + cputime/step: 0.259079E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.637124E-01 0.159281E-01 + dot products : 0.161090E+01 0.402726E+00 + geodesic : 0.119680E+00 0.299200E-01 + ffm_dgemm : 0.677698E-01 0.169424E-01 + fmf_dgemm : 0.105460E+00 0.263651E-01 + m_diagonalize : 0.248313E-02 0.620782E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.263422E-01 0.658554E-02 + local pseudopotentials : 0.929856E-02 0.232464E-02 + non-local pseudopotentials : 0.215421E+01 0.538552E+00 + hartree potentials : 0.969172E-03 0.242293E-03 + ion-ion interaction : 0.122657E+01 0.306643E+00 + structure factors : 0.755210E-01 0.188802E-01 + phase factors : 0.801086E-04 0.200272E-04 + masking and packing : 0.800240E-01 0.200060E-01 + queue fft : 0.410529E+00 0.102632E+00 + queue fft (serial) : 0.217137E+00 0.542843E-01 + queue fft (message passing): 0.169424E+00 0.423560E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:21:40 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 42 -207.89629275 -3.6D-05 0.09552 0.02031 0.00009 0.00071 8004.5 + ok ok + + Forcing step in negative mode 1 eval=-1.6D+01 grad= 7.4D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.9D+00 grad=-3.7D-03 step= 9.0D-03 + Taking step in negative mode 3 eval=-2.8D+00 grad= 6.1D-02 step=-2.2D-02 + Limiting step in negative mode 4 eval=-1.3D+00 grad=-1.3D-01 step= 9.0D-02 + Taking step in negative mode 5 eval=-5.6D-01 grad= 5.6D-03 step=-1.0D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:21:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99917787223137 48.00000000000000 8.2212776862888859E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.883 -0.650 1.764 > + a2=< -0.398 14.031 0.332 > + a3=< -1.441 0.213 14.914 > + reciprocal: b1=< 0.782 0.020 0.075 > + b2=< 0.038 0.449 -0.003 > + b3=< -0.093 -0.012 0.412 > + lattice: a= 8.104 b= 14.041 c= 14.985 + alpha= 87.682 beta= 82.996 gamma= 95.888 + omega= 1680.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3871 waves 3871 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3871 waves 3871 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54791728 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:21:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078450864E+03 -0.23797E-04 0.19466E-02 + 20 -0.2078451582E+03 -0.28901E-05 0.85660E-05 + 30 -0.2078451731E+03 -0.76951E-06 0.33599E-05 + 40 -0.2078451774E+03 -0.29868E-06 0.54114E-06 + 50 -0.2078451792E+03 -0.96615E-07 0.20557E-06 + 60 -0.2078451798E+03 -0.44196E-07 0.10390E-06 + 70 -0.2078451800E+03 -0.13537E-07 0.35671E-07 + 80 -0.2078451801E+03 -0.54172E-08 0.64246E-08 + 90 -0.2078451802E+03 -0.38692E-08 0.56291E-08 + 100 -0.2078451802E+03 -0.23304E-08 0.31070E-08 + 110 -0.2078451802E+03 -0.93576E-09 0.53113E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:23:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078451802E+03 ( -0.98974E+01/ion) + total orbital energy: -0.1689293999E+02 ( -0.35194E+00/electron) + hartree energy : 0.1161856175E+03 ( 0.24205E+01/electron) + exc-corr energy : -0.5068116459E+02 ( -0.10559E+01/electron) + ion-ion energy : -0.8964050775E+02 ( -0.42686E+01/ion) + + kinetic (planewave) : 0.1445174289E+03 ( 0.30108E+01/electron) + V_local (planewave) : -0.3256402334E+03 ( -0.67842E+01/electron) + V_nl (planewave) : -0.2586320771E+01 ( -0.53882E-01/electron) + V_Coul (planewave) : 0.2323712349E+03 ( 0.48411E+01/electron) + V_xc. (planewave) : -0.6555504960E+02 ( -0.13657E+01/electron) + Virial Coefficient : -0.1116892060E+01 + + orbital energies: + 0.1491111E+00 ( 4.058eV) + 0.1272559E+00 ( 3.463eV) + 0.1228759E+00 ( 3.344eV) + 0.1076389E+00 ( 2.929eV) + 0.1047082E+00 ( 2.849eV) + 0.9823151E-01 ( 2.673eV) + 0.9440942E-01 ( 2.569eV) + 0.8670129E-01 ( 2.359eV) + 0.7849979E-01 ( 2.136eV) + 0.7243575E-01 ( 1.971eV) + 0.5588949E-01 ( 1.521eV) + 0.4271525E-01 ( 1.162eV) + 0.3937641E-01 ( 1.071eV) + 0.3729919E-01 ( 1.015eV) + 0.1839961E-01 ( 0.501eV) + 0.1337550E-01 ( 0.364eV) + 0.3797279E-02 ( 0.103eV) + -0.1090208E-01 ( -0.297eV) + -0.1315358E-01 ( -0.358eV) + -0.2563080E-01 ( -0.697eV) + -0.6024693E-01 ( -1.639eV) + -0.6532215E-01 ( -1.778eV) + -0.7127826E-01 ( -1.940eV) + -0.8987430E-01 ( -2.446eV) + -0.9118222E-01 ( -2.481eV) + -0.9623386E-01 ( -2.619eV) + -0.1143422E+00 ( -3.111eV) + -0.1193187E+00 ( -3.247eV) + -0.1311733E+00 ( -3.569eV) + -0.1360381E+00 ( -3.702eV) + -0.1417596E+00 ( -3.858eV) + -0.1455500E+00 ( -3.961eV) + -0.1649413E+00 ( -4.488eV) + -0.1845119E+00 ( -5.021eV) + -0.2516667E+00 ( -6.848eV) + -0.2597861E+00 ( -7.069eV) + -0.5393217E+00 ( -14.676eV) + -0.5422168E+00 ( -14.755eV) + -0.5446614E+00 ( -14.821eV) + -0.5520822E+00 ( -15.023eV) + -0.6000564E+00 ( -16.328eV) + -0.6046468E+00 ( -16.453eV) + -0.6442078E+00 ( -17.530eV) + -0.6497068E+00 ( -17.680eV) + -0.6662914E+00 ( -18.131eV) + -0.6711161E+00 ( -18.262eV) + -0.7536339E+00 ( -20.508eV) + -0.7583370E+00 ( -20.636eV) + + Total PSPW energy : -0.2078451802E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0647, 0.1564, 0.2650 ) au +|mu| = 0.3144 au, 0.7991 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0647, 0.1564, 0.2650 ) au +|mu| = 0.3144 au, 0.7991 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549426E+01 + main loop : 0.993223E+02 + epilogue : 0.594749E-01 + total : 0.104876E+03 + cputime/step: 0.407058E+00 ( 244 evalulations, 108 linesearches) + + +Time spent doing total step + FFTs : 0.539404E+00 0.221067E-02 + dot products : 0.307985E+02 0.126223E+00 + geodesic : 0.195184E+02 0.799936E-01 + ffm_dgemm : 0.567350E+01 0.232521E-01 + fmf_dgemm : 0.139907E+02 0.573387E-01 + m_diagonalize : 0.125740E+00 0.515327E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.160379E+01 0.657291E-02 + local pseudopotentials : 0.123119E-02 0.504588E-05 + non-local pseudopotentials : 0.341042E+02 0.139771E+00 + hartree potentials : 0.562854E-01 0.230678E-03 + ion-ion interaction : 0.324866E+01 0.133142E-01 + structure factors : 0.674348E+00 0.276372E-02 + phase factors : 0.801086E-04 0.328314E-06 + masking and packing : 0.277967E+01 0.113921E-01 + queue fft : 0.260213E+02 0.106645E+00 + queue fft (serial) : 0.134655E+02 0.551867E-01 + queue fft (message passing): 0.110666E+02 0.453550E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:23:25 2011 <<< + Line search: + step= 0.90 grad=-1.8D-02 hess= 8.3D-02 energy= -207.845180 mode=bracket + new step= 0.11 predicted energy= -207.897246 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:23:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992951144102 48.00000000000001 7.0488558982617633E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.919 -0.639 1.776 > + a2=< -0.366 14.029 0.265 > + a3=< -1.441 0.178 14.966 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.141 b= 14.036 c= 15.036 + alpha= 88.101 beta= 82.938 gamma= 95.724 + omega= 1694.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3907 waves 3907 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3907 waves 3907 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54974263 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:23:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078848453E+03 -0.18860E-04 0.16644E-02 + 20 -0.2078848982E+03 -0.19403E-05 0.47124E-05 + 30 -0.2078849079E+03 -0.50463E-06 0.15537E-05 + 40 -0.2078849106E+03 -0.16709E-06 0.29492E-06 + 50 -0.2078849116E+03 -0.52575E-07 0.96144E-07 + 60 -0.2078849119E+03 -0.24256E-07 0.46051E-07 + 70 -0.2078849120E+03 -0.59784E-08 0.20126E-07 + 80 -0.2078849121E+03 -0.10622E-08 0.23378E-08 + 90 -0.2078849121E+03 -0.93685E-09 0.90410E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:24:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078849121E+03 ( -0.98993E+01/ion) + total orbital energy: -0.1706802566E+02 ( -0.35558E+00/electron) + hartree energy : 0.1165274420E+03 ( 0.24277E+01/electron) + exc-corr energy : -0.5063671032E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8915063691E+02 ( -0.42453E+01/ion) + + kinetic (planewave) : 0.1443641928E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3263850715E+03 ( -0.67997E+01/electron) + V_nl (planewave) : -0.2604128135E+01 ( -0.54253E-01/electron) + V_Coul (planewave) : 0.2330548840E+03 ( 0.48553E+01/electron) + V_xc. (planewave) : -0.6549790280E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118228941E+01 + + orbital energies: + 0.1451997E+00 ( 3.951eV) + 0.1246783E+00 ( 3.393eV) + 0.1204271E+00 ( 3.277eV) + 0.1053159E+00 ( 2.866eV) + 0.1023323E+00 ( 2.785eV) + 0.9517398E-01 ( 2.590eV) + 0.9121250E-01 ( 2.482eV) + 0.8419364E-01 ( 2.291eV) + 0.7645902E-01 ( 2.081eV) + 0.7021187E-01 ( 1.911eV) + 0.5492313E-01 ( 1.495eV) + 0.4047146E-01 ( 1.101eV) + 0.3790106E-01 ( 1.031eV) + 0.3569698E-01 ( 0.971eV) + 0.1725756E-01 ( 0.470eV) + 0.1192012E-01 ( 0.324eV) + 0.2473597E-02 ( 0.067eV) + -0.1342679E-01 ( -0.365eV) + -0.1531210E-01 ( -0.417eV) + -0.2865607E-01 ( -0.780eV) + -0.6249268E-01 ( -1.701eV) + -0.6703171E-01 ( -1.824eV) + -0.7203696E-01 ( -1.960eV) + -0.9110324E-01 ( -2.479eV) + -0.9310273E-01 ( -2.533eV) + -0.9699551E-01 ( -2.639eV) + -0.1156211E+00 ( -3.146eV) + -0.1208713E+00 ( -3.289eV) + -0.1331515E+00 ( -3.623eV) + -0.1378489E+00 ( -3.751eV) + -0.1435542E+00 ( -3.906eV) + -0.1470602E+00 ( -4.002eV) + -0.1666172E+00 ( -4.534eV) + -0.1860222E+00 ( -5.062eV) + -0.2540310E+00 ( -6.913eV) + -0.2620152E+00 ( -7.130eV) + -0.5413601E+00 ( -14.731eV) + -0.5442448E+00 ( -14.810eV) + -0.5467889E+00 ( -14.879eV) + -0.5541985E+00 ( -15.081eV) + -0.6006350E+00 ( -16.344eV) + -0.6052449E+00 ( -16.470eV) + -0.6448621E+00 ( -17.548eV) + -0.6503349E+00 ( -17.697eV) + -0.6675461E+00 ( -18.165eV) + -0.6722899E+00 ( -18.294eV) + -0.7553371E+00 ( -20.554eV) + -0.7600682E+00 ( -20.683eV) + + Total PSPW energy : -0.2078849121E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0678, 0.1555, 0.2651 ) au +|mu| = 0.3148 au, 0.8000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0678, 0.1555, 0.2651 ) au +|mu| = 0.3148 au, 0.8000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552906E+01 + main loop : 0.759416E+02 + epilogue : 0.578020E-01 + total : 0.815284E+02 + cputime/step: 0.399692E+00 ( 190 evalulations, 81 linesearches) + + +Time spent doing total step + FFTs : 0.420339E+00 0.221231E-02 + dot products : 0.235024E+02 0.123697E+00 + geodesic : 0.140561E+02 0.739797E-01 + ffm_dgemm : 0.427336E+01 0.224913E-01 + fmf_dgemm : 0.106293E+02 0.559437E-01 + m_diagonalize : 0.949371E-01 0.499669E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.124866E+01 0.657191E-02 + local pseudopotentials : 0.130582E-02 0.687273E-05 + non-local pseudopotentials : 0.268000E+02 0.141053E+00 + hartree potentials : 0.437729E-01 0.230384E-03 + ion-ion interaction : 0.266060E+01 0.140032E-01 + structure factors : 0.538312E+00 0.283322E-02 + phase factors : 0.770092E-04 0.405312E-06 + masking and packing : 0.212728E+01 0.111962E-01 + queue fft : 0.200058E+02 0.105294E+00 + queue fft (serial) : 0.104716E+02 0.551135E-01 + queue fft (message passing): 0.834351E+01 0.439132E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:24:46 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:24:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.923 -0.638 1.777 > + a2=< -0.363 14.029 0.259 > + a3=< -1.441 0.174 14.971 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.145 b= 14.036 c= 15.042 + alpha= 88.144 beta= 82.932 gamma= 95.708 + omega= 1696.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3912 waves 3912 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3912 waves 3912 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54992763 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:24:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078936758E+03 -0.81877E-06 0.25268E-04 + 20 -0.2078936807E+03 -0.27505E-06 0.17703E-05 + 30 -0.2078936821E+03 -0.76313E-07 0.31031E-06 + 40 -0.2078936827E+03 -0.47919E-07 0.10458E-06 + 50 -0.2078936829E+03 -0.18526E-07 0.40709E-07 + 60 -0.2078936831E+03 -0.12041E-07 0.18580E-07 + 70 -0.2078936832E+03 -0.53292E-08 0.52420E-08 + 80 -0.2078936832E+03 -0.26778E-08 0.35120E-08 + 90 -0.2078936832E+03 -0.12573E-08 0.20826E-08 + 100 -0.2078936832E+03 -0.88762E-09 0.87644E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:26:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078936832E+03 ( -0.98997E+01/ion) + total orbital energy: -0.1707568430E+02 ( -0.35574E+00/electron) + hartree energy : 0.1165773888E+03 ( 0.24287E+01/electron) + exc-corr energy : -0.5063383370E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8910105010E+02 ( -0.42429E+01/ion) + + kinetic (planewave) : 0.1443626537E+03 ( 0.30076E+01/electron) + V_local (planewave) : -0.3264862445E+03 ( -0.68018E+01/electron) + V_nl (planewave) : -0.2612597400E+01 ( -0.54429E-01/electron) + V_Coul (planewave) : 0.2331547776E+03 ( 0.48574E+01/electron) + V_xc. (planewave) : -0.6549427367E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118283253E+01 + + orbital energies: + 0.1447087E+00 ( 3.938eV) + 0.1241911E+00 ( 3.379eV) + 0.1200751E+00 ( 3.267eV) + 0.1052821E+00 ( 2.865eV) + 0.1022446E+00 ( 2.782eV) + 0.9503360E-01 ( 2.586eV) + 0.9079335E-01 ( 2.471eV) + 0.8405637E-01 ( 2.287eV) + 0.7633628E-01 ( 2.077eV) + 0.7015684E-01 ( 1.909eV) + 0.5508565E-01 ( 1.499eV) + 0.4031205E-01 ( 1.097eV) + 0.3779345E-01 ( 1.028eV) + 0.3543065E-01 ( 0.964eV) + 0.1724132E-01 ( 0.469eV) + 0.1191364E-01 ( 0.324eV) + 0.2380481E-02 ( 0.065eV) + -0.1351711E-01 ( -0.368eV) + -0.1544349E-01 ( -0.420eV) + -0.2887175E-01 ( -0.786eV) + -0.6271605E-01 ( -1.707eV) + -0.6712487E-01 ( -1.827eV) + -0.7204276E-01 ( -1.960eV) + -0.9097141E-01 ( -2.475eV) + -0.9322346E-01 ( -2.537eV) + -0.9692813E-01 ( -2.638eV) + -0.1155696E+00 ( -3.145eV) + -0.1208639E+00 ( -3.289eV) + -0.1331522E+00 ( -3.623eV) + -0.1380728E+00 ( -3.757eV) + -0.1434603E+00 ( -3.904eV) + -0.1472209E+00 ( -4.006eV) + -0.1666310E+00 ( -4.534eV) + -0.1860452E+00 ( -5.063eV) + -0.2542244E+00 ( -6.918eV) + -0.2622728E+00 ( -7.137eV) + -0.5413123E+00 ( -14.730eV) + -0.5442107E+00 ( -14.809eV) + -0.5468683E+00 ( -14.881eV) + -0.5544400E+00 ( -15.087eV) + -0.6004576E+00 ( -16.339eV) + -0.6050674E+00 ( -16.465eV) + -0.6445974E+00 ( -17.541eV) + -0.6500449E+00 ( -17.689eV) + -0.6675561E+00 ( -18.165eV) + -0.6723305E+00 ( -18.295eV) + -0.7554214E+00 ( -20.556eV) + -0.7602186E+00 ( -20.687eV) + + Total PSPW energy : -0.2078936832E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0701, 0.1588, 0.2704 ) au +|mu| = 0.3213 au, 0.8166 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0701, 0.1588, 0.2704 ) au +|mu| = 0.3213 au, 0.8166 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550255E+01 + main loop : 0.879323E+02 + epilogue : 0.582600E-01 + total : 0.934931E+02 + cputime/step: 0.408987E+00 ( 215 evalulations, 93 linesearches) + + +Time spent doing total step + FFTs : 0.475790E+00 0.221297E-02 + dot products : 0.278037E+02 0.129320E+00 + geodesic : 0.176378E+02 0.820362E-01 + ffm_dgemm : 0.499829E+01 0.232479E-01 + fmf_dgemm : 0.117453E+02 0.546294E-01 + m_diagonalize : 0.108055E+00 0.502583E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.141588E+01 0.658551E-02 + local pseudopotentials : 0.129294E-02 0.601369E-05 + non-local pseudopotentials : 0.300097E+02 0.139580E+00 + hartree potentials : 0.512087E-01 0.238180E-03 + ion-ion interaction : 0.295712E+01 0.137541E-01 + structure factors : 0.616216E+00 0.286612E-02 + phase factors : 0.820160E-04 0.381470E-06 + masking and packing : 0.244129E+01 0.113548E-01 + queue fft : 0.229386E+02 0.106691E+00 + queue fft (serial) : 0.119477E+02 0.555706E-01 + queue fft (message passing): 0.963722E+01 0.448243E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:26:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:26:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.926 -0.638 1.778 > + a2=< -0.361 14.028 0.254 > + a3=< -1.441 0.172 14.975 > + reciprocal: b1=< 0.778 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.148 b= 14.035 c= 15.045 + alpha= 88.172 beta= 82.928 gamma= 95.697 + omega= 1697.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55005093 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:26:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078983950E+03 -0.23995E-06 0.11867E-04 + 20 -0.2078983961E+03 -0.52003E-07 0.24919E-06 + 30 -0.2078983964E+03 -0.15403E-07 0.61829E-07 + 40 -0.2078983965E+03 -0.44501E-08 0.14818E-07 + 50 -0.2078983965E+03 -0.18418E-08 0.42983E-08 + 60 -0.2078983965E+03 -0.58134E-09 0.25971E-08 + 70 -0.2078983965E+03 -0.49884E-09 0.99493E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:27:23 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078983965E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1708698279E+02 ( -0.35598E+00/electron) + hartree energy : 0.1166031852E+03 ( 0.24292E+01/electron) + exc-corr energy : -0.5063143714E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8906800450E+02 ( -0.42413E+01/ion) + + kinetic (planewave) : 0.1443596481E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3265436834E+03 ( -0.68030E+01/electron) + V_nl (planewave) : -0.2618104774E+01 ( -0.54544E-01/electron) + V_Coul (planewave) : 0.2332063705E+03 ( 0.48585E+01/electron) + V_xc. (planewave) : -0.6549121318E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118363982E+01 + + orbital energies: + 0.1444520E+00 ( 3.931eV) + 0.1240592E+00 ( 3.376eV) + 0.1199495E+00 ( 3.264eV) + 0.1052644E+00 ( 2.864eV) + 0.1019924E+00 ( 2.775eV) + 0.9485000E-01 ( 2.581eV) + 0.9054341E-01 ( 2.464eV) + 0.8379675E-01 ( 2.280eV) + 0.7627367E-01 ( 2.076eV) + 0.6995691E-01 ( 1.904eV) + 0.5505755E-01 ( 1.498eV) + 0.4015948E-01 ( 1.093eV) + 0.3765180E-01 ( 1.025eV) + 0.3529656E-01 ( 0.960eV) + 0.1699633E-01 ( 0.462eV) + 0.1174380E-01 ( 0.320eV) + 0.2222090E-02 ( 0.060eV) + -0.1368311E-01 ( -0.372eV) + -0.1567554E-01 ( -0.427eV) + -0.2907379E-01 ( -0.791eV) + -0.6293451E-01 ( -1.713eV) + -0.6719995E-01 ( -1.829eV) + -0.7205141E-01 ( -1.961eV) + -0.9100526E-01 ( -2.476eV) + -0.9335985E-01 ( -2.540eV) + -0.9691793E-01 ( -2.637eV) + -0.1155870E+00 ( -3.145eV) + -0.1208644E+00 ( -3.289eV) + -0.1333239E+00 ( -3.628eV) + -0.1382997E+00 ( -3.763eV) + -0.1435867E+00 ( -3.907eV) + -0.1473711E+00 ( -4.010eV) + -0.1666868E+00 ( -4.536eV) + -0.1861193E+00 ( -5.065eV) + -0.2543413E+00 ( -6.921eV) + -0.2623609E+00 ( -7.139eV) + -0.5413981E+00 ( -14.732eV) + -0.5442915E+00 ( -14.811eV) + -0.5469874E+00 ( -14.884eV) + -0.5545908E+00 ( -15.091eV) + -0.6004333E+00 ( -16.339eV) + -0.6050429E+00 ( -16.464eV) + -0.6446355E+00 ( -17.542eV) + -0.6500898E+00 ( -17.690eV) + -0.6676102E+00 ( -18.167eV) + -0.6723747E+00 ( -18.296eV) + -0.7555332E+00 ( -20.559eV) + -0.7603272E+00 ( -20.690eV) + + Total PSPW energy : -0.2078983965E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1587, 0.2693 ) au +|mu| = 0.3205 au, 0.8145 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1587, 0.2693 ) au +|mu| = 0.3205 au, 0.8145 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547606E+01 + main loop : 0.574106E+02 + epilogue : 0.582991E-01 + total : 0.629449E+02 + cputime/step: 0.390548E+00 ( 147 evalulations, 61 linesearches) + + +Time spent doing total step + FFTs : 0.323661E+00 0.220177E-02 + dot products : 0.177008E+02 0.120414E+00 + geodesic : 0.104389E+02 0.710127E-01 + ffm_dgemm : 0.316050E+01 0.215000E-01 + fmf_dgemm : 0.806496E+01 0.548637E-01 + m_diagonalize : 0.706387E-01 0.480535E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.964427E+00 0.656073E-02 + local pseudopotentials : 0.127292E-02 0.865930E-05 + non-local pseudopotentials : 0.203291E+02 0.138293E+00 + hartree potentials : 0.333931E-01 0.227164E-03 + ion-ion interaction : 0.206294E+01 0.140336E-01 + structure factors : 0.418056E+00 0.284392E-02 + phase factors : 0.748634E-04 0.509275E-06 + masking and packing : 0.158198E+01 0.107617E-01 + queue fft : 0.150783E+02 0.102574E+00 + queue fft (serial) : 0.804055E+01 0.546976E-01 + queue fft (message passing): 0.616312E+01 0.419260E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:27:23 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:27:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.928 -0.637 1.779 > + a2=< -0.359 14.028 0.250 > + a3=< -1.441 0.169 14.979 > + reciprocal: b1=< 0.777 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.150 b= 14.035 c= 15.049 + alpha= 88.200 beta= 82.924 gamma= 95.685 + omega= 1698.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3919 waves 3919 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3919 waves 3919 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55017422 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:27:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079004447E+03 -0.12478E-06 0.87986E-05 + 20 -0.2079004452E+03 -0.24116E-07 0.51654E-07 + 30 -0.2079004453E+03 -0.72665E-08 0.25003E-07 + 40 -0.2079004454E+03 -0.17774E-08 0.50234E-08 + 50 -0.2079004454E+03 -0.93891E-09 0.38241E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:28:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079004454E+03 ( -0.99000E+01/ion) + total orbital energy: -0.1709933180E+02 ( -0.35624E+00/electron) + hartree energy : 0.1166250346E+03 ( 0.24297E+01/electron) + exc-corr energy : -0.5062835766E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8903496872E+02 ( -0.42398E+01/ion) + + kinetic (planewave) : 0.1443474518E+03 ( 0.30072E+01/electron) + V_local (planewave) : -0.3265914462E+03 ( -0.68040E+01/electron) + V_nl (planewave) : -0.2618159185E+01 ( -0.54545E-01/electron) + V_Coul (planewave) : 0.2332500691E+03 ( 0.48594E+01/electron) + V_xc. (planewave) : -0.6548724735E+02 ( -0.13643E+01/electron) + Virial Coefficient : -0.1118459533E+01 + + orbital energies: + 0.1442250E+00 ( 3.925eV) + 0.1238818E+00 ( 3.371eV) + 0.1197728E+00 ( 3.259eV) + 0.1050188E+00 ( 2.858eV) + 0.1017978E+00 ( 2.770eV) + 0.9467918E-01 ( 2.576eV) + 0.9034554E-01 ( 2.458eV) + 0.8365967E-01 ( 2.277eV) + 0.7608570E-01 ( 2.070eV) + 0.6980216E-01 ( 1.899eV) + 0.5481210E-01 ( 1.492eV) + 0.3996284E-01 ( 1.087eV) + 0.3752020E-01 ( 1.021eV) + 0.3517812E-01 ( 0.957eV) + 0.1690868E-01 ( 0.460eV) + 0.1164150E-01 ( 0.317eV) + 0.2122146E-02 ( 0.058eV) + -0.1382916E-01 ( -0.376eV) + -0.1586369E-01 ( -0.432eV) + -0.2922366E-01 ( -0.795eV) + -0.6304890E-01 ( -1.716eV) + -0.6733351E-01 ( -1.832eV) + -0.7211139E-01 ( -1.962eV) + -0.9105948E-01 ( -2.478eV) + -0.9351897E-01 ( -2.545eV) + -0.9697448E-01 ( -2.639eV) + -0.1156948E+00 ( -3.148eV) + -0.1210071E+00 ( -3.293eV) + -0.1333752E+00 ( -3.629eV) + -0.1383572E+00 ( -3.765eV) + -0.1436459E+00 ( -3.909eV) + -0.1474222E+00 ( -4.012eV) + -0.1667976E+00 ( -4.539eV) + -0.1862289E+00 ( -5.068eV) + -0.2545152E+00 ( -6.926eV) + -0.2625113E+00 ( -7.143eV) + -0.5415625E+00 ( -14.737eV) + -0.5444459E+00 ( -14.815eV) + -0.5471389E+00 ( -14.889eV) + -0.5547250E+00 ( -15.095eV) + -0.6005117E+00 ( -16.341eV) + -0.6051207E+00 ( -16.466eV) + -0.6446740E+00 ( -17.543eV) + -0.6501305E+00 ( -17.691eV) + -0.6677113E+00 ( -18.169eV) + -0.6724664E+00 ( -18.299eV) + -0.7556379E+00 ( -20.562eV) + -0.7604365E+00 ( -20.693eV) + + Total PSPW energy : -0.2079004454E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0709, 0.1591, 0.2697 ) au +|mu| = 0.3211 au, 0.8161 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0709, 0.1591, 0.2697 ) au +|mu| = 0.3211 au, 0.8161 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544699E+01 + main loop : 0.429461E+02 + epilogue : 0.563891E-01 + total : 0.484495E+02 + cputime/step: 0.405152E+00 ( 106 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.236055E+00 0.222694E-02 + dot products : 0.133357E+02 0.125809E+00 + geodesic : 0.819889E+01 0.773480E-01 + ffm_dgemm : 0.245141E+01 0.231266E-01 + fmf_dgemm : 0.603118E+01 0.568980E-01 + m_diagonalize : 0.535119E-01 0.504829E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.694005E+00 0.654722E-02 + local pseudopotentials : 0.128508E-02 0.121234E-04 + non-local pseudopotentials : 0.150210E+02 0.141707E+00 + hartree potentials : 0.245984E-01 0.232060E-03 + ion-ion interaction : 0.147090E+01 0.138765E-01 + structure factors : 0.304698E+00 0.287450E-02 + phase factors : 0.798702E-04 0.753493E-06 + masking and packing : 0.120383E+01 0.113569E-01 + queue fft : 0.111597E+02 0.105280E+00 + queue fft (serial) : 0.580899E+01 0.548018E-01 + queue fft (message passing): 0.470736E+01 0.444090E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:28:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:28:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.936 -0.635 1.781 > + a2=< -0.352 14.028 0.236 > + a3=< -1.441 0.162 14.989 > + reciprocal: b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.158 b= 14.034 c= 15.059 + alpha= 88.285 beta= 82.912 gamma= 95.652 + omega= 1701.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3924 waves 3924 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3924 waves 3924 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55054398 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:28:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079022173E+03 -0.85047E-06 0.63090E-04 + 20 -0.2079022205E+03 -0.16899E-06 0.65459E-06 + 30 -0.2079022212E+03 -0.31907E-07 0.23736E-06 + 40 -0.2079022214E+03 -0.10569E-07 0.20891E-07 + 50 -0.2079022214E+03 -0.38778E-08 0.77847E-08 + 60 -0.2079022215E+03 -0.12491E-08 0.35882E-08 + 70 -0.2079022215E+03 -0.99001E-09 0.90985E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079022215E+03 ( -0.99001E+01/ion) + total orbital energy: -0.1713236666E+02 ( -0.35692E+00/electron) + hartree energy : 0.1166898505E+03 ( 0.24310E+01/electron) + exc-corr energy : -0.5061809232E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8893592022E+02 ( -0.42350E+01/ion) + + kinetic (planewave) : 0.1443016480E+03 ( 0.30063E+01/electron) + V_local (planewave) : -0.3267260254E+03 ( -0.68068E+01/electron) + V_nl (planewave) : -0.2613681936E+01 ( -0.54452E-01/electron) + V_Coul (planewave) : 0.2333797009E+03 ( 0.48621E+01/electron) + V_xc. (planewave) : -0.6547400820E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118726064E+01 + + orbital energies: + 0.1434687E+00 ( 3.904eV) + 0.1233162E+00 ( 3.356eV) + 0.1191825E+00 ( 3.243eV) + 0.1046959E+00 ( 2.849eV) + 0.1014083E+00 ( 2.759eV) + 0.9416181E-01 ( 2.562eV) + 0.8970539E-01 ( 2.441eV) + 0.8326576E-01 ( 2.266eV) + 0.7575255E-01 ( 2.061eV) + 0.6935600E-01 ( 1.887eV) + 0.5469289E-01 ( 1.488eV) + 0.3945907E-01 ( 1.074eV) + 0.3730997E-01 ( 1.015eV) + 0.3479395E-01 ( 0.947eV) + 0.1669964E-01 ( 0.454eV) + 0.1140883E-01 ( 0.310eV) + 0.1900681E-02 ( 0.052eV) + -0.1418649E-01 ( -0.386eV) + -0.1636269E-01 ( -0.445eV) + -0.2972932E-01 ( -0.809eV) + -0.6337405E-01 ( -1.725eV) + -0.6773914E-01 ( -1.843eV) + -0.7224558E-01 ( -1.966eV) + -0.9119089E-01 ( -2.481eV) + -0.9383780E-01 ( -2.553eV) + -0.9707869E-01 ( -2.642eV) + -0.1158905E+00 ( -3.154eV) + -0.1212343E+00 ( -3.299eV) + -0.1336896E+00 ( -3.638eV) + -0.1387147E+00 ( -3.775eV) + -0.1439307E+00 ( -3.917eV) + -0.1478488E+00 ( -4.023eV) + -0.1670467E+00 ( -4.546eV) + -0.1864740E+00 ( -5.074eV) + -0.2550168E+00 ( -6.939eV) + -0.2629733E+00 ( -7.156eV) + -0.5419257E+00 ( -14.747eV) + -0.5448380E+00 ( -14.826eV) + -0.5476250E+00 ( -14.902eV) + -0.5552564E+00 ( -15.109eV) + -0.6006111E+00 ( -16.344eV) + -0.6052236E+00 ( -16.469eV) + -0.6447753E+00 ( -17.545eV) + -0.6502595E+00 ( -17.695eV) + -0.6680449E+00 ( -18.179eV) + -0.6727784E+00 ( -18.307eV) + -0.7560367E+00 ( -20.573eV) + -0.7608227E+00 ( -20.703eV) + + Total PSPW energy : -0.2079022215E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0708, 0.1576, 0.2677 ) au +|mu| = 0.3186 au, 0.8098 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0708, 0.1576, 0.2677 ) au +|mu| = 0.3186 au, 0.8098 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543667E+01 + main loop : 0.578633E+02 + epilogue : 0.596302E-01 + total : 0.633596E+02 + cputime/step: 0.401828E+00 ( 144 evalulations, 62 linesearches) + + +Time spent doing total step + FFTs : 0.320029E+00 0.222242E-02 + dot products : 0.185922E+02 0.129112E+00 + geodesic : 0.109953E+02 0.763561E-01 + ffm_dgemm : 0.326873E+01 0.226995E-01 + fmf_dgemm : 0.783577E+01 0.544151E-01 + m_diagonalize : 0.720892E-01 0.500619E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.943545E+00 0.655239E-02 + local pseudopotentials : 0.129724E-02 0.900858E-05 + non-local pseudopotentials : 0.204776E+02 0.142206E+00 + hartree potentials : 0.330236E-01 0.229331E-03 + ion-ion interaction : 0.206325E+01 0.143281E-01 + structure factors : 0.414544E+00 0.287878E-02 + phase factors : 0.941753E-04 0.653995E-06 + masking and packing : 0.156525E+01 0.108698E-01 + queue fft : 0.148431E+02 0.103077E+00 + queue fft (serial) : 0.786709E+01 0.546326E-01 + queue fft (message passing): 0.611141E+01 0.424404E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:15 2011 <<< +warning: line search wanted E= -207.897246 found E= -207.884912 Flipped sign to alpha=-0.24 + + -------- + Step 43 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35003834 6.94181567 4.91636827 + 2 Si 14.0000 4.79201909 6.61371399 12.09017815 + 3 Si 14.0000 1.23746083 11.61663277 4.99844366 + 4 Si 14.0000 4.90459661 1.93889690 12.00810276 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.23402013 11.53459470 16.07589134 + 7 Mg 12.0000 3.90803731 2.02093496 0.93065508 + 8 O 8.0000 1.11663970 11.59755193 2.31441289 + 9 O 8.0000 5.02541773 1.95797774 14.69213353 + 10 O 8.0000 5.13375941 8.93811839 3.08689661 + 11 O 8.0000 1.00829803 4.61741127 13.91964982 + 12 O 8.0000 1.22524314 6.92417968 2.23376760 + 13 O 8.0000 4.91681430 6.63134999 14.77277882 + 14 O 8.0000 -0.67084594 13.07151458 5.47249402 + 15 O 8.0000 6.81290338 0.48401508 11.53405240 + 16 O 8.0000 3.30369953 12.50453166 6.37891841 + 17 O 8.0000 2.83835791 1.05099800 10.62762801 + 18 O 8.0000 1.18948073 9.29964340 5.81308554 + 19 O 8.0000 4.95257671 4.25588626 11.19346088 + 20 H 1.0000 5.17748029 8.96127544 4.48148295 + 21 H 1.0000 0.96457715 4.59425422 12.52506347 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.936 -0.635 1.781 > + a2=< -0.352 14.028 0.236 > + a3=< -1.441 0.162 14.989 > + a= 8.158 b= 14.034 c= 15.059 + alpha= 88.285 beta= 82.912 gamma= 95.652 + omega= 1701.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:15 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.936 -0.635 1.781 > + a2=< -0.352 14.028 0.236 > + a3=< -1.441 0.162 14.989 > + reciprocal: b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.158 b= 14.034 c= 15.059 + alpha= 88.285 beta= 82.912 gamma= 95.652 + omega= 1701.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3924 waves 3924 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3924 waves 3924 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55054398 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079022215E+03 -0.47274E-09 0.22817E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:29:17 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079022215E+03 ( -0.99001E+01/ion) + total orbital energy: -0.1713236644E+02 ( -0.35692E+00/electron) + hartree energy : 0.1166898507E+03 ( 0.24310E+01/electron) + exc-corr energy : -0.5061809253E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8893592022E+02 ( -0.42350E+01/ion) + + kinetic (planewave) : 0.1443016500E+03 ( 0.30063E+01/electron) + V_local (planewave) : -0.3267260273E+03 ( -0.68068E+01/electron) + V_nl (planewave) : -0.2613682133E+01 ( -0.54452E-01/electron) + V_Coul (planewave) : 0.2333797015E+03 ( 0.48621E+01/electron) + V_xc. (planewave) : -0.6547400848E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118726061E+01 + + orbital energies: + 0.1434687E+00 ( 3.904eV) + 0.1233162E+00 ( 3.356eV) + 0.1191825E+00 ( 3.243eV) + 0.1046959E+00 ( 2.849eV) + 0.1014083E+00 ( 2.759eV) + 0.9416182E-01 ( 2.562eV) + 0.8970539E-01 ( 2.441eV) + 0.8326578E-01 ( 2.266eV) + 0.7575255E-01 ( 2.061eV) + 0.6935601E-01 ( 1.887eV) + 0.5469290E-01 ( 1.488eV) + 0.3945908E-01 ( 1.074eV) + 0.3730997E-01 ( 1.015eV) + 0.3479395E-01 ( 0.947eV) + 0.1669964E-01 ( 0.454eV) + 0.1140882E-01 ( 0.310eV) + 0.1900687E-02 ( 0.052eV) + -0.1418649E-01 ( -0.386eV) + -0.1636269E-01 ( -0.445eV) + -0.2972932E-01 ( -0.809eV) + -0.6337405E-01 ( -1.725eV) + -0.6773915E-01 ( -1.843eV) + -0.7224558E-01 ( -1.966eV) + -0.9119090E-01 ( -2.481eV) + -0.9383780E-01 ( -2.553eV) + -0.9707870E-01 ( -2.642eV) + -0.1158905E+00 ( -3.154eV) + -0.1212343E+00 ( -3.299eV) + -0.1336896E+00 ( -3.638eV) + -0.1387147E+00 ( -3.775eV) + -0.1439307E+00 ( -3.917eV) + -0.1478488E+00 ( -4.023eV) + -0.1670467E+00 ( -4.546eV) + -0.1864740E+00 ( -5.074eV) + -0.2550168E+00 ( -6.939eV) + -0.2629733E+00 ( -7.156eV) + -0.5419257E+00 ( -14.747eV) + -0.5448380E+00 ( -14.826eV) + -0.5476250E+00 ( -14.902eV) + -0.5552564E+00 ( -15.109eV) + -0.6006111E+00 ( -16.344eV) + -0.6052236E+00 ( -16.469eV) + -0.6447753E+00 ( -17.545eV) + -0.6502595E+00 ( -17.695eV) + -0.6680449E+00 ( -18.179eV) + -0.6727785E+00 ( -18.307eV) + -0.7560367E+00 ( -20.573eV) + -0.7608227E+00 ( -20.703eV) + + Total PSPW energy : -0.2079022215E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0708, 0.1576, 0.2677 ) au +|mu| = 0.3186 au, 0.8098 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0708, 0.1576, 0.2677 ) au +|mu| = 0.3186 au, 0.8098 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09686 0.05625 -0.00368 ) + ( 0.07776 0.00319 -0.07708 ) + ( 0.01502 -0.07186 0.00964 ) + =================================================== + |S| = 0.17332E+00 + pressure = 0.366E-01 au + = 0.108E+02 Mbar + = 0.108E+04 GPa + = 0.106E+08 atm + + + dE/da = 0.09145 + dE/db = 0.00056 + dE/dc = 0.00912 + dE/dalpha = 1.16806 + dE/dbeta = 0.06880 + dE/dgamma = -0.69608 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.245238E+00 + main loop : 0.103522E+02 + epilogue : 0.573580E-01 + total : 0.106548E+02 + cputime/step: 0.258806E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.638626E-01 0.159656E-01 + dot products : 0.159412E+01 0.398529E+00 + geodesic : 0.120055E+00 0.300137E-01 + ffm_dgemm : 0.721941E-01 0.180485E-01 + fmf_dgemm : 0.100996E+00 0.252490E-01 + m_diagonalize : 0.242496E-02 0.606239E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.261998E-01 0.654995E-02 + local pseudopotentials : 0.901175E-02 0.225294E-02 + non-local pseudopotentials : 0.212450E+01 0.531124E+00 + hartree potentials : 0.967264E-03 0.241816E-03 + ion-ion interaction : 0.122623E+01 0.306558E+00 + structure factors : 0.763860E-01 0.190965E-01 + phase factors : 0.841618E-04 0.210404E-04 + masking and packing : 0.801740E-01 0.200435E-01 + queue fft : 0.413159E+00 0.103290E+00 + queue fft (serial) : 0.218450E+00 0.546124E-01 + queue fft (message passing): 0.170441E+00 0.426102E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:29:25 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 43 -207.90222146 -5.9D-03 0.09686 0.02043 0.00377 0.02030 8469.8 + + + Forcing step in negative mode 1 eval=-1.3D+01 grad= 7.6D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.8D+00 grad= 3.7D-03 step=-9.0D-03 + Taking step in negative mode 3 eval=-2.0D+00 grad= 9.2D-02 step=-4.7D-02 + Limiting step in negative mode 4 eval=-3.7D-01 grad= 3.7D-02 step=-9.0D-02 + Limiting step in negative mode 5 eval=-3.1D-01 grad=-9.8D-02 step= 9.0D-02 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:29:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99908039275299 48.00000000000000 9.1960724701323215E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.883 -0.645 1.767 > + a2=< -0.458 14.019 0.334 > + a3=< -1.441 0.219 14.936 > + reciprocal: b1=< 0.782 0.024 0.075 > + b2=< 0.037 0.449 -0.003 > + b3=< -0.093 -0.013 0.412 > + lattice: a= 8.105 b= 14.031 c= 15.007 + alpha= 87.626 beta= 82.968 gamma= 96.090 + omega= 1681.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3875 waves 3875 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3875 waves 3875 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54774343 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:29:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078529211E+03 -0.45269E-04 0.35155E-02 + 20 -0.2078530565E+03 -0.56124E-05 0.16145E-04 + 30 -0.2078530860E+03 -0.15550E-05 0.79432E-05 + 40 -0.2078530946E+03 -0.57657E-06 0.11987E-05 + 50 -0.2078530980E+03 -0.19659E-06 0.45118E-06 + 60 -0.2078530993E+03 -0.87842E-07 0.22530E-06 + 70 -0.2078530998E+03 -0.29896E-07 0.78285E-07 + 80 -0.2078531000E+03 -0.11189E-07 0.12222E-07 + 90 -0.2078531001E+03 -0.74057E-08 0.11706E-07 + 100 -0.2078531002E+03 -0.47433E-08 0.68553E-08 + 110 -0.2078531002E+03 -0.15372E-08 0.16828E-08 + 120 -0.2078531002E+03 -0.90704E-09 0.16127E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:31:16 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078531002E+03 ( -0.98978E+01/ion) + total orbital energy: -0.1690314209E+02 ( -0.35215E+00/electron) + hartree energy : 0.1161092768E+03 ( 0.24189E+01/electron) + exc-corr energy : -0.5067466917E+02 ( -0.10557E+01/electron) + ion-ion energy : -0.8971262964E+02 ( -0.42720E+01/ion) + + kinetic (planewave) : 0.1444899345E+03 ( 0.30102E+01/electron) + V_local (planewave) : -0.3254767195E+03 ( -0.67808E+01/electron) + V_nl (planewave) : -0.2588293144E+01 ( -0.53923E-01/electron) + V_Coul (planewave) : 0.2322185536E+03 ( 0.48379E+01/electron) + V_xc. (planewave) : -0.6554661749E+02 ( -0.13656E+01/electron) + Virial Coefficient : -0.1116984911E+01 + + orbital energies: + 0.1490147E+00 ( 4.055eV) + 0.1273424E+00 ( 3.465eV) + 0.1229033E+00 ( 3.344eV) + 0.1073414E+00 ( 2.921eV) + 0.1045216E+00 ( 2.844eV) + 0.9831061E-01 ( 2.675eV) + 0.9450327E-01 ( 2.572eV) + 0.8656852E-01 ( 2.356eV) + 0.7841718E-01 ( 2.134eV) + 0.7242677E-01 ( 1.971eV) + 0.5574587E-01 ( 1.517eV) + 0.4260204E-01 ( 1.159eV) + 0.3939429E-01 ( 1.072eV) + 0.3737108E-01 ( 1.017eV) + 0.1807303E-01 ( 0.492eV) + 0.1318301E-01 ( 0.359eV) + 0.3654937E-02 ( 0.099eV) + -0.1111431E-01 ( -0.302eV) + -0.1332476E-01 ( -0.363eV) + -0.2562776E-01 ( -0.697eV) + -0.6064941E-01 ( -1.650eV) + -0.6528713E-01 ( -1.777eV) + -0.7134814E-01 ( -1.941eV) + -0.9008786E-01 ( -2.451eV) + -0.9147043E-01 ( -2.489eV) + -0.9618903E-01 ( -2.617eV) + -0.1146026E+00 ( -3.119eV) + -0.1194200E+00 ( -3.250eV) + -0.1313613E+00 ( -3.575eV) + -0.1362426E+00 ( -3.707eV) + -0.1417736E+00 ( -3.858eV) + -0.1458071E+00 ( -3.968eV) + -0.1654753E+00 ( -4.503eV) + -0.1849536E+00 ( -5.033eV) + -0.2519205E+00 ( -6.855eV) + -0.2599919E+00 ( -7.075eV) + -0.5392508E+00 ( -14.674eV) + -0.5421098E+00 ( -14.752eV) + -0.5444924E+00 ( -14.817eV) + -0.5516344E+00 ( -15.011eV) + -0.6001694E+00 ( -16.332eV) + -0.6047119E+00 ( -16.455eV) + -0.6442036E+00 ( -17.530eV) + -0.6496861E+00 ( -17.679eV) + -0.6662419E+00 ( -18.130eV) + -0.6710731E+00 ( -18.261eV) + -0.7540313E+00 ( -20.518eV) + -0.7586929E+00 ( -20.645eV) + + Total PSPW energy : -0.2078531002E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0634, 0.1536, 0.2620 ) au +|mu| = 0.3103 au, 0.7886 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0634, 0.1536, 0.2620 ) au +|mu| = 0.3103 au, 0.7886 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548955E+01 + main loop : 0.105300E+03 + epilogue : 0.612941E-01 + total : 0.110851E+03 + cputime/step: 0.398864E+00 ( 264 evalulations, 114 linesearches) + + +Time spent doing total step + FFTs : 0.578192E+00 0.219012E-02 + dot products : 0.330713E+02 0.125270E+00 + geodesic : 0.207930E+02 0.787614E-01 + ffm_dgemm : 0.586048E+01 0.221988E-01 + fmf_dgemm : 0.145974E+02 0.552932E-01 + m_diagonalize : 0.130970E+00 0.496098E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172864E+01 0.654788E-02 + local pseudopotentials : 0.127196E-02 0.481804E-05 + non-local pseudopotentials : 0.365045E+02 0.138275E+00 + hartree potentials : 0.604682E-01 0.229046E-03 + ion-ion interaction : 0.353643E+01 0.133956E-01 + structure factors : 0.718573E+00 0.272187E-02 + phase factors : 0.820160E-04 0.310667E-06 + masking and packing : 0.287754E+01 0.108998E-01 + queue fft : 0.273654E+02 0.103657E+00 + queue fft (serial) : 0.143979E+02 0.545375E-01 + queue fft (message passing): 0.113902E+02 0.431447E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:31:16 2011 <<< + Line search: + step= 1.00 grad=-2.4D-02 hess= 7.3D-02 energy= -207.853100 mode=bracket + new step= 0.16 predicted energy= -207.904191 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:31:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992491917432 48.00000000000001 7.5080825681084207E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.927 -0.636 1.779 > + a2=< -0.370 14.026 0.252 > + a3=< -1.441 0.172 14.980 > + reciprocal: b1=< 0.777 0.019 0.075 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.149 b= 14.034 c= 15.051 + alpha= 88.177 beta= 82.921 gamma= 95.724 + omega= 1697.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3916 waves 3916 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3916 waves 3916 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.55008266 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:31:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078982100E+03 -0.34316E-04 0.26889E-02 + 20 -0.2078983099E+03 -0.39516E-05 0.10542E-04 + 30 -0.2078983308E+03 -0.11492E-05 0.50007E-05 + 40 -0.2078983373E+03 -0.45453E-06 0.98210E-06 + 50 -0.2078983401E+03 -0.15301E-06 0.36606E-06 + 60 -0.2078983411E+03 -0.71945E-07 0.16862E-06 + 70 -0.2078983415E+03 -0.25895E-07 0.73022E-07 + 80 -0.2078983417E+03 -0.96839E-08 0.11794E-07 + 90 -0.2078983418E+03 -0.65112E-08 0.91750E-08 + 100 -0.2078983418E+03 -0.40736E-08 0.60803E-08 + 110 -0.2078983418E+03 -0.14709E-08 0.15825E-08 + 120 -0.2078983419E+03 -0.92486E-09 0.15589E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:33:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078983419E+03 ( -0.98999E+01/ion) + total orbital energy: -0.1709556921E+02 ( -0.35616E+00/electron) + hartree energy : 0.1165984022E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5062826288E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8906320032E+02 ( -0.42411E+01/ion) + + kinetic (planewave) : 0.1443413839E+03 ( 0.30071E+01/electron) + V_local (planewave) : -0.3265331939E+03 ( -0.68028E+01/electron) + V_nl (planewave) : -0.2613470939E+01 ( -0.54447E-01/electron) + V_Coul (planewave) : 0.2331968045E+03 ( 0.48583E+01/electron) + V_xc. (planewave) : -0.6548709279E+02 ( -0.13643E+01/electron) + Virial Coefficient : -0.1118438446E+01 + + orbital energies: + 0.1443347E+00 ( 3.928eV) + 0.1239602E+00 ( 3.373eV) + 0.1198421E+00 ( 3.261eV) + 0.1050013E+00 ( 2.857eV) + 0.1019493E+00 ( 2.774eV) + 0.9472438E-01 ( 2.578eV) + 0.9048133E-01 ( 2.462eV) + 0.8377038E-01 ( 2.280eV) + 0.7611716E-01 ( 2.071eV) + 0.6991996E-01 ( 1.903eV) + 0.5477193E-01 ( 1.490eV) + 0.4000622E-01 ( 1.089eV) + 0.3752030E-01 ( 1.021eV) + 0.3525765E-01 ( 0.959eV) + 0.1706671E-01 ( 0.464eV) + 0.1169087E-01 ( 0.318eV) + 0.2197648E-02 ( 0.060eV) + -0.1377762E-01 ( -0.375eV) + -0.1578331E-01 ( -0.429eV) + -0.2913227E-01 ( -0.793eV) + -0.6304032E-01 ( -1.715eV) + -0.6729905E-01 ( -1.831eV) + -0.7213123E-01 ( -1.963eV) + -0.9105210E-01 ( -2.478eV) + -0.9350510E-01 ( -2.544eV) + -0.9695115E-01 ( -2.638eV) + -0.1157063E+00 ( -3.149eV) + -0.1210092E+00 ( -3.293eV) + -0.1333426E+00 ( -3.628eV) + -0.1383349E+00 ( -3.764eV) + -0.1436238E+00 ( -3.908eV) + -0.1474124E+00 ( -4.011eV) + -0.1668162E+00 ( -4.539eV) + -0.1862229E+00 ( -5.067eV) + -0.2544510E+00 ( -6.924eV) + -0.2624648E+00 ( -7.142eV) + -0.5415351E+00 ( -14.736eV) + -0.5444167E+00 ( -14.814eV) + -0.5470816E+00 ( -14.887eV) + -0.5546081E+00 ( -15.092eV) + -0.6005457E+00 ( -16.342eV) + -0.6051436E+00 ( -16.467eV) + -0.6446532E+00 ( -17.542eV) + -0.6501006E+00 ( -17.690eV) + -0.6676883E+00 ( -18.169eV) + -0.6724378E+00 ( -18.298eV) + -0.7556787E+00 ( -20.563eV) + -0.7604511E+00 ( -20.693eV) + + Total PSPW energy : -0.2078983419E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0703, 0.1578, 0.2681 ) au +|mu| = 0.3189 au, 0.8105 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0703, 0.1578, 0.2681 ) au +|mu| = 0.3189 au, 0.8105 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550307E+01 + main loop : 0.105246E+03 + epilogue : 0.566850E-01 + total : 0.110806E+03 + cputime/step: 0.397156E+00 ( 265 evalulations, 114 linesearches) + + +Time spent doing total step + FFTs : 0.578044E+00 0.218130E-02 + dot products : 0.341724E+02 0.128952E+00 + geodesic : 0.203764E+02 0.768920E-01 + ffm_dgemm : 0.596163E+01 0.224967E-01 + fmf_dgemm : 0.143255E+02 0.540584E-01 + m_diagonalize : 0.131965E+00 0.497981E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173610E+01 0.655133E-02 + local pseudopotentials : 0.128198E-02 0.483765E-05 + non-local pseudopotentials : 0.370766E+02 0.139912E+00 + hartree potentials : 0.601795E-01 0.227092E-03 + ion-ion interaction : 0.353273E+01 0.133311E-01 + structure factors : 0.732932E+00 0.276578E-02 + phase factors : 0.829697E-04 0.313093E-06 + masking and packing : 0.281129E+01 0.106086E-01 + queue fft : 0.271076E+02 0.102293E+00 + queue fft (serial) : 0.144415E+02 0.544961E-01 + queue fft (message passing): 0.110859E+02 0.418334E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:33:07 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:33:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.933 -0.635 1.781 > + a2=< -0.356 14.027 0.240 > + a3=< -1.441 0.165 14.987 > + reciprocal: b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.156 b= 14.034 c= 15.057 + alpha= 88.258 beta= 82.915 gamma= 95.670 + omega= 1700.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3921 waves 3921 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3921 waves 3921 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55042858 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:33:12 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079003892E+03 -0.74829E-06 0.56736E-04 + 20 -0.2079003916E+03 -0.12180E-06 0.28336E-06 + 30 -0.2079003922E+03 -0.29116E-07 0.15442E-06 + 40 -0.2079003924E+03 -0.10193E-07 0.17880E-07 + 50 -0.2079003924E+03 -0.44768E-08 0.10757E-07 + 60 -0.2079003924E+03 -0.13410E-08 0.46460E-08 + 70 -0.2079003925E+03 -0.97167E-09 0.30458E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:34:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079003925E+03 ( -0.99000E+01/ion) + total orbital energy: -0.1712424067E+02 ( -0.35676E+00/electron) + hartree energy : 0.1166649896E+03 ( 0.24305E+01/electron) + exc-corr energy : -0.5062040726E+02 ( -0.10546E+01/electron) + ion-ion energy : -0.8896773352E+02 ( -0.42366E+01/ion) + + kinetic (planewave) : 0.1443085158E+03 ( 0.30064E+01/electron) + V_local (planewave) : -0.3266739249E+03 ( -0.68057E+01/electron) + V_nl (planewave) : -0.2611832228E+01 ( -0.54413E-01/electron) + V_Coul (planewave) : 0.2333299793E+03 ( 0.48610E+01/electron) + V_xc. (planewave) : -0.6547697864E+02 ( -0.13641E+01/electron) + Virial Coefficient : -0.1118664104E+01 + + orbital energies: + 0.1437154E+00 ( 3.911eV) + 0.1234756E+00 ( 3.360eV) + 0.1193321E+00 ( 3.247eV) + 0.1047065E+00 ( 2.849eV) + 0.1015374E+00 ( 2.763eV) + 0.9430197E-01 ( 2.566eV) + 0.8990836E-01 ( 2.447eV) + 0.8337213E-01 ( 2.269eV) + 0.7581235E-01 ( 2.063eV) + 0.6948102E-01 ( 1.891eV) + 0.5468773E-01 ( 1.488eV) + 0.3958867E-01 ( 1.077eV) + 0.3730586E-01 ( 1.015eV) + 0.3491736E-01 ( 0.950eV) + 0.1673806E-01 ( 0.455eV) + 0.1145566E-01 ( 0.312eV) + 0.1938526E-02 ( 0.053eV) + -0.1407463E-01 ( -0.383eV) + -0.1620194E-01 ( -0.441eV) + -0.2954940E-01 ( -0.804eV) + -0.6330298E-01 ( -1.723eV) + -0.6756982E-01 ( -1.839eV) + -0.7224308E-01 ( -1.966eV) + -0.9118529E-01 ( -2.481eV) + -0.9376663E-01 ( -2.552eV) + -0.9707586E-01 ( -2.642eV) + -0.1158695E+00 ( -3.153eV) + -0.1211826E+00 ( -3.298eV) + -0.1335951E+00 ( -3.635eV) + -0.1386106E+00 ( -3.772eV) + -0.1438364E+00 ( -3.914eV) + -0.1476430E+00 ( -4.018eV) + -0.1669657E+00 ( -4.543eV) + -0.1864142E+00 ( -5.073eV) + -0.2549491E+00 ( -6.938eV) + -0.2628931E+00 ( -7.154eV) + -0.5418855E+00 ( -14.746eV) + -0.5447735E+00 ( -14.824eV) + -0.5474993E+00 ( -14.898eV) + -0.5550489E+00 ( -15.104eV) + -0.6006482E+00 ( -16.345eV) + -0.6052536E+00 ( -16.470eV) + -0.6447749E+00 ( -17.545eV) + -0.6502386E+00 ( -17.694eV) + -0.6679602E+00 ( -18.176eV) + -0.6726844E+00 ( -18.305eV) + -0.7559680E+00 ( -20.571eV) + -0.7607310E+00 ( -20.701eV) + + Total PSPW energy : -0.2079003925E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1574, 0.2666 ) au +|mu| = 0.3175 au, 0.8071 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1574, 0.2666 ) au +|mu| = 0.3175 au, 0.8071 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544232E+01 + main loop : 0.592238E+02 + epilogue : 0.576980E-01 + total : 0.647238E+02 + cputime/step: 0.397475E+00 ( 149 evalulations, 64 linesearches) + + +Time spent doing total step + FFTs : 0.325766E+00 0.218635E-02 + dot products : 0.186380E+02 0.125087E+00 + geodesic : 0.115769E+02 0.776970E-01 + ffm_dgemm : 0.331468E+01 0.222462E-01 + fmf_dgemm : 0.835800E+01 0.560940E-01 + m_diagonalize : 0.742309E-01 0.498194E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.975879E+00 0.654953E-02 + local pseudopotentials : 0.130606E-02 0.876548E-05 + non-local pseudopotentials : 0.207268E+02 0.139106E+00 + hartree potentials : 0.346813E-01 0.232761E-03 + ion-ion interaction : 0.205934E+01 0.138211E-01 + structure factors : 0.424660E+00 0.285007E-02 + phase factors : 0.798702E-04 0.536042E-06 + masking and packing : 0.159227E+01 0.106864E-01 + queue fft : 0.152173E+02 0.102129E+00 + queue fft (serial) : 0.809856E+01 0.543527E-01 + queue fft (message passing): 0.620605E+01 0.416513E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:34:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:34:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998086710206 48.00000000000002 1.9132897939755367E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.938 -0.634 1.782 > + a2=< -0.348 14.028 0.232 > + a3=< -1.441 0.160 14.991 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.160 b= 14.034 c= 15.061 + alpha= 88.312 beta= 82.910 gamma= 95.634 + omega= 1701.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3926 waves 3926 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3926 waves 3926 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55065941 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:34:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079055736E+03 -0.83708E-06 0.33639E-04 + 20 -0.2079055783E+03 -0.24245E-06 0.19759E-05 + 30 -0.2079055792E+03 -0.29148E-07 0.26891E-06 + 40 -0.2079055793E+03 -0.82276E-08 0.19520E-07 + 50 -0.2079055794E+03 -0.19777E-08 0.23174E-08 + 60 -0.2079055794E+03 -0.98495E-09 0.96025E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:35:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079055794E+03 ( -0.99003E+01/ion) + total orbital energy: -0.1714488963E+02 ( -0.35719E+00/electron) + hartree energy : 0.1167118125E+03 ( 0.24315E+01/electron) + exc-corr energy : -0.5061569219E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8890411141E+02 ( -0.42335E+01/ion) + + kinetic (planewave) : 0.1442956296E+03 ( 0.30062E+01/electron) + V_local (planewave) : -0.3267776132E+03 ( -0.68079E+01/electron) + V_nl (planewave) : -0.2615604672E+01 ( -0.54492E-01/electron) + V_Coul (planewave) : 0.2334236250E+03 ( 0.48630E+01/electron) + V_xc. (planewave) : -0.6547092635E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118817803E+01 + + orbital energies: + 0.1432512E+00 ( 3.898eV) + 0.1230560E+00 ( 3.349eV) + 0.1189145E+00 ( 3.236eV) + 0.1047143E+00 ( 2.849eV) + 0.1013844E+00 ( 2.759eV) + 0.9384981E-01 ( 2.554eV) + 0.8953550E-01 ( 2.436eV) + 0.8320060E-01 ( 2.264eV) + 0.7571443E-01 ( 2.060eV) + 0.6925466E-01 ( 1.885eV) + 0.5464417E-01 ( 1.487eV) + 0.3936522E-01 ( 1.071eV) + 0.3721108E-01 ( 1.013eV) + 0.3469580E-01 ( 0.944eV) + 0.1664175E-01 ( 0.453eV) + 0.1134904E-01 ( 0.309eV) + 0.1812818E-02 ( 0.049eV) + -0.1433668E-01 ( -0.390eV) + -0.1654917E-01 ( -0.450eV) + -0.2997340E-01 ( -0.816eV) + -0.6349578E-01 ( -1.728eV) + -0.6799893E-01 ( -1.850eV) + -0.7240294E-01 ( -1.970eV) + -0.9121238E-01 ( -2.482eV) + -0.9400923E-01 ( -2.558eV) + -0.9709707E-01 ( -2.642eV) + -0.1159461E+00 ( -3.155eV) + -0.1213472E+00 ( -3.302eV) + -0.1339014E+00 ( -3.644eV) + -0.1388573E+00 ( -3.779eV) + -0.1441141E+00 ( -3.922eV) + -0.1479808E+00 ( -4.027eV) + -0.1672192E+00 ( -4.550eV) + -0.1866088E+00 ( -5.078eV) + -0.2552137E+00 ( -6.945eV) + -0.2631588E+00 ( -7.161eV) + -0.5420227E+00 ( -14.749eV) + -0.5449349E+00 ( -14.829eV) + -0.5477394E+00 ( -14.905eV) + -0.5553833E+00 ( -15.113eV) + -0.6006645E+00 ( -16.345eV) + -0.6052780E+00 ( -16.471eV) + -0.6448679E+00 ( -17.548eV) + -0.6503719E+00 ( -17.698eV) + -0.6682251E+00 ( -18.183eV) + -0.6729516E+00 ( -18.312eV) + -0.7561976E+00 ( -20.577eV) + -0.7609804E+00 ( -20.707eV) + + Total PSPW energy : -0.2079055794E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0710, 0.1571, 0.2661 ) au +|mu| = 0.3171 au, 0.8060 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0710, 0.1571, 0.2661 ) au +|mu| = 0.3171 au, 0.8060 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549062E+01 + main loop : 0.538869E+02 + epilogue : 0.612171E-01 + total : 0.594388E+02 + cputime/step: 0.390485E+00 ( 138 evalulations, 60 linesearches) + + +Time spent doing total step + FFTs : 0.302577E+00 0.219259E-02 + dot products : 0.165747E+02 0.120106E+00 + geodesic : 0.102100E+02 0.739858E-01 + ffm_dgemm : 0.308656E+01 0.223664E-01 + fmf_dgemm : 0.801420E+01 0.580739E-01 + m_diagonalize : 0.691264E-01 0.500916E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.904280E+00 0.655275E-02 + local pseudopotentials : 0.124311E-02 0.900808E-05 + non-local pseudopotentials : 0.191180E+02 0.138536E+00 + hartree potentials : 0.321140E-01 0.232710E-03 + ion-ion interaction : 0.176497E+01 0.127897E-01 + structure factors : 0.373151E+00 0.270399E-02 + phase factors : 0.820160E-04 0.594319E-06 + masking and packing : 0.145602E+01 0.105508E-01 + queue fft : 0.138069E+02 0.100050E+00 + queue fft (serial) : 0.747000E+01 0.541305E-01 + queue fft (message passing): 0.553445E+01 0.401047E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:35:11 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:35:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997970951001 48.00000000000000 2.0290489992191851E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.942 -0.633 1.783 > + a2=< -0.339 14.029 0.224 > + a3=< -1.441 0.155 14.996 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.164 b= 14.035 c= 15.066 + alpha= 88.366 beta= 82.906 gamma= 95.599 + omega= 1703.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55089040 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:35:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079043121E+03 -0.35733E-06 0.24097E-04 + 20 -0.2079043132E+03 -0.48379E-07 0.11767E-06 + 30 -0.2079043135E+03 -0.99543E-08 0.56746E-07 + 40 -0.2079043135E+03 -0.31356E-08 0.83631E-08 + 50 -0.2079043135E+03 -0.12287E-08 0.20441E-08 + 60 -0.2079043135E+03 -0.98022E-09 0.16868E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079043135E+03 ( -0.99002E+01/ion) + total orbital energy: -0.1716471635E+02 ( -0.35760E+00/electron) + hartree energy : 0.1167526285E+03 ( 0.24323E+01/electron) + exc-corr energy : -0.5060989147E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8884050724E+02 ( -0.42305E+01/ion) + + kinetic (planewave) : 0.1442667706E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3268628234E+03 ( -0.68096E+01/electron) + V_nl (planewave) : -0.2610490548E+01 ( -0.54385E-01/electron) + V_Coul (planewave) : 0.2335052569E+03 ( 0.48647E+01/electron) + V_xc. (planewave) : -0.6546342997E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1118979002E+01 + + orbital energies: + 0.1428517E+00 ( 3.887eV) + 0.1227651E+00 ( 3.341eV) + 0.1186340E+00 ( 3.228eV) + 0.1045864E+00 ( 2.846eV) + 0.1011046E+00 ( 2.751eV) + 0.9353903E-01 ( 2.545eV) + 0.8917844E-01 ( 2.427eV) + 0.8285561E-01 ( 2.255eV) + 0.7550562E-01 ( 2.055eV) + 0.6893091E-01 ( 1.876eV) + 0.5464455E-01 ( 1.487eV) + 0.3915879E-01 ( 1.066eV) + 0.3700302E-01 ( 1.007eV) + 0.3443589E-01 ( 0.937eV) + 0.1645649E-01 ( 0.448eV) + 0.1124799E-01 ( 0.306eV) + 0.1690093E-02 ( 0.046eV) + -0.1450355E-01 ( -0.395eV) + -0.1682527E-01 ( -0.458eV) + -0.3025712E-01 ( -0.823eV) + -0.6368363E-01 ( -1.733eV) + -0.6821062E-01 ( -1.856eV) + -0.7247919E-01 ( -1.972eV) + -0.9134561E-01 ( -2.486eV) + -0.9420430E-01 ( -2.563eV) + -0.9715971E-01 ( -2.644eV) + -0.1160564E+00 ( -3.158eV) + -0.1214987E+00 ( -3.306eV) + -0.1340552E+00 ( -3.648eV) + -0.1389920E+00 ( -3.782eV) + -0.1442582E+00 ( -3.925eV) + -0.1481021E+00 ( -4.030eV) + -0.1673244E+00 ( -4.553eV) + -0.1867489E+00 ( -5.082eV) + -0.2555692E+00 ( -6.954eV) + -0.2634839E+00 ( -7.170eV) + -0.5423278E+00 ( -14.758eV) + -0.5452372E+00 ( -14.837eV) + -0.5480602E+00 ( -14.914eV) + -0.5557070E+00 ( -15.122eV) + -0.6008092E+00 ( -16.349eV) + -0.6054281E+00 ( -16.475eV) + -0.6449724E+00 ( -17.551eV) + -0.6504778E+00 ( -17.701eV) + -0.6684411E+00 ( -18.189eV) + -0.6731559E+00 ( -18.318eV) + -0.7563908E+00 ( -20.583eV) + -0.7611811E+00 ( -20.713eV) + + Total PSPW energy : -0.2079043135E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1576, 0.2662 ) au +|mu| = 0.3175 au, 0.8070 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1576, 0.2662 ) au +|mu| = 0.3175 au, 0.8070 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548650E+01 + main loop : 0.477585E+02 + epilogue : 0.580132E-01 + total : 0.533031E+02 + cputime/step: 0.388281E+00 ( 123 evalulations, 53 linesearches) + + +Time spent doing total step + FFTs : 0.271905E+00 0.221061E-02 + dot products : 0.147074E+02 0.119573E+00 + geodesic : 0.851519E+01 0.692292E-01 + ffm_dgemm : 0.271760E+01 0.220943E-01 + fmf_dgemm : 0.665048E+01 0.540689E-01 + m_diagonalize : 0.614264E-01 0.499402E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.805409E+00 0.654804E-02 + local pseudopotentials : 0.127220E-02 0.103431E-04 + non-local pseudopotentials : 0.168084E+02 0.136654E+00 + hartree potentials : 0.285861E-01 0.232408E-03 + ion-ion interaction : 0.176485E+01 0.143484E-01 + structure factors : 0.354292E+00 0.288043E-02 + phase factors : 0.870228E-04 0.707502E-06 + masking and packing : 0.132225E+01 0.107500E-01 + queue fft : 0.126140E+02 0.102552E+00 + queue fft (serial) : 0.671755E+01 0.546143E-01 + queue fft (message passing): 0.516566E+01 0.419972E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:04 2011 <<< +warning: line search wanted E= -207.904191 found E= -207.898342 Flipped sign to alpha=-0.04 + + -------- + Step 44 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35274840 6.94142689 4.91512262 + 2 Si 14.0000 4.79579135 6.61257496 12.09016994 + 3 Si 14.0000 1.24162410 11.61636211 4.99585401 + 4 Si 14.0000 4.90691565 1.93763974 12.00943855 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.23870458 11.53279591 16.07501570 + 7 Mg 12.0000 3.90983516 2.02120594 0.93027686 + 8 O 8.0000 1.12069935 11.59766105 2.31142130 + 9 O 8.0000 5.02784040 1.95634080 14.69387127 + 10 O 8.0000 5.13815914 8.93839097 3.08486085 + 11 O 8.0000 1.01038061 4.61561088 13.92043172 + 12 O 8.0000 1.22784891 6.92417016 2.23211973 + 13 O 8.0000 4.92069084 6.62983170 14.77317283 + 14 O 8.0000 -0.66676385 13.07104948 5.46952185 + 15 O 8.0000 6.81530360 0.48295237 11.53577071 + 16 O 8.0000 3.30877670 12.50426943 6.37631532 + 17 O 8.0000 2.83976305 1.04973242 10.62897725 + 18 O 8.0000 1.19291352 9.29918040 5.81128945 + 19 O 8.0000 4.95562623 4.25482145 11.19400312 + 20 H 1.0000 5.18193254 8.96134941 4.47965188 + 21 H 1.0000 0.96660721 4.59265244 12.52564068 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.938 -0.634 1.782 > + a2=< -0.348 14.028 0.232 > + a3=< -1.441 0.160 14.991 > + a= 8.160 b= 14.034 c= 15.061 + alpha= 88.312 beta= 82.910 gamma= 95.634 + omega= 1701.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995230238564 48.00000000000002 4.7697614355968199E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.938 -0.634 1.782 > + a2=< -0.348 14.028 0.232 > + a3=< -1.441 0.160 14.991 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.160 b= 14.034 c= 15.061 + alpha= 88.312 beta= 82.910 gamma= 95.634 + omega= 1701.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3926 waves 3926 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3926 waves 3926 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55065941 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:36:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079055780E+03 -0.34885E-06 0.22961E-04 + 20 -0.2079055791E+03 -0.48172E-07 0.12221E-06 + 30 -0.2079055793E+03 -0.93402E-08 0.59631E-07 + 40 -0.2079055794E+03 -0.21263E-08 0.66364E-08 + 50 -0.2079055794E+03 -0.99371E-09 0.50966E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:36:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079055794E+03 ( -0.99003E+01/ion) + total orbital energy: -0.1714483920E+02 ( -0.35718E+00/electron) + hartree energy : 0.1167118641E+03 ( 0.24315E+01/electron) + exc-corr energy : -0.5061569740E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8890411141E+02 ( -0.42335E+01/ion) + + kinetic (planewave) : 0.1442956578E+03 ( 0.30062E+01/electron) + V_local (planewave) : -0.3267776787E+03 ( -0.68079E+01/electron) + V_nl (planewave) : -0.2615613821E+01 ( -0.54492E-01/electron) + V_Coul (planewave) : 0.2334237282E+03 ( 0.48630E+01/electron) + V_xc. (planewave) : -0.6547093271E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118817430E+01 + + orbital energies: + 0.1432519E+00 ( 3.898eV) + 0.1230558E+00 ( 3.349eV) + 0.1189120E+00 ( 3.236eV) + 0.1047156E+00 ( 2.849eV) + 0.1013838E+00 ( 2.759eV) + 0.9384708E-01 ( 2.554eV) + 0.8953451E-01 ( 2.436eV) + 0.8320122E-01 ( 2.264eV) + 0.7571383E-01 ( 2.060eV) + 0.6925619E-01 ( 1.885eV) + 0.5464483E-01 ( 1.487eV) + 0.3936292E-01 ( 1.071eV) + 0.3721163E-01 ( 1.013eV) + 0.3469251E-01 ( 0.944eV) + 0.1664293E-01 ( 0.453eV) + 0.1134962E-01 ( 0.309eV) + 0.1812483E-02 ( 0.049eV) + -0.1433704E-01 ( -0.390eV) + -0.1655239E-01 ( -0.450eV) + -0.2997878E-01 ( -0.816eV) + -0.6349143E-01 ( -1.728eV) + -0.6799499E-01 ( -1.850eV) + -0.7240049E-01 ( -1.970eV) + -0.9120942E-01 ( -2.482eV) + -0.9400712E-01 ( -2.558eV) + -0.9709325E-01 ( -2.642eV) + -0.1159441E+00 ( -3.155eV) + -0.1213454E+00 ( -3.302eV) + -0.1339007E+00 ( -3.644eV) + -0.1388556E+00 ( -3.778eV) + -0.1441148E+00 ( -3.922eV) + -0.1479807E+00 ( -4.027eV) + -0.1672152E+00 ( -4.550eV) + -0.1866059E+00 ( -5.078eV) + -0.2552115E+00 ( -6.945eV) + -0.2631593E+00 ( -7.161eV) + -0.5420219E+00 ( -14.749eV) + -0.5449348E+00 ( -14.829eV) + -0.5477420E+00 ( -14.905eV) + -0.5553909E+00 ( -15.113eV) + -0.6006618E+00 ( -16.345eV) + -0.6052755E+00 ( -16.471eV) + -0.6448652E+00 ( -17.548eV) + -0.6503736E+00 ( -17.698eV) + -0.6682195E+00 ( -18.183eV) + -0.6729491E+00 ( -18.312eV) + -0.7561951E+00 ( -20.577eV) + -0.7609809E+00 ( -20.708eV) + + Total PSPW energy : -0.2079055794E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1572, 0.2664 ) au +|mu| = 0.3174 au, 0.8068 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1572, 0.2664 ) au +|mu| = 0.3174 au, 0.8068 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09670 0.05639 -0.00459 ) + ( 0.07802 0.00376 -0.07705 ) + ( 0.01339 -0.07188 0.01019 ) + =================================================== + |S| = 0.17332E+00 + pressure = 0.369E-01 au + = 0.109E+02 Mbar + = 0.109E+04 GPa + = 0.107E+08 atm + + + dE/da = 0.09093 + dE/db = 0.00117 + dE/dc = 0.00976 + dE/dalpha = 1.16884 + dE/dbeta = 0.08140 + dE/dgamma = -0.69821 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549090E+01 + main loop : 0.490898E+02 + epilogue : 0.618501E-01 + total : 0.546426E+02 + cputime/step: 0.476600E+00 ( 103 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.277367E+00 0.269288E-02 + dot products : 0.135175E+02 0.131238E+00 + geodesic : 0.750532E+01 0.728672E-01 + ffm_dgemm : 0.235022E+01 0.228177E-01 + fmf_dgemm : 0.607807E+01 0.590104E-01 + m_diagonalize : 0.534284E-01 0.518722E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.674027E+00 0.654395E-02 + local pseudopotentials : 0.918102E-02 0.891361E-04 + non-local pseudopotentials : 0.159094E+02 0.154460E+00 + hartree potentials : 0.241468E-01 0.234435E-03 + ion-ion interaction : 0.240869E+01 0.233853E-01 + structure factors : 0.329683E+00 0.320081E-02 + phase factors : 0.798702E-04 0.775439E-06 + masking and packing : 0.111591E+01 0.108341E-01 + queue fft : 0.103442E+02 0.100429E+00 + queue fft (serial) : 0.557151E+01 0.540923E-01 + queue fft (message passing): 0.416890E+01 0.404748E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:36:59 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 44 -207.90557939 -3.4D-03 0.09670 0.02043 0.00084 0.00436 8923.6 + ok + + Forcing step in negative mode 1 eval=-1.0D+01 grad= 7.6D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.0D+00 grad= 3.5D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-2.6D-01 grad=-6.8D-02 step= 9.0D-02 + Taking step in negative mode 4 eval=-4.3D-02 grad=-2.5D-03 step= 5.8D-02 + Restricting large step in mode 5 eval= 7.6D-02 step=-1.6D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.37 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:36:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99895118974699 47.99999999999999 1.0488102530104015E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.836 -0.639 1.780 > + a2=< -0.384 14.023 0.253 > + a3=< -1.441 0.202 14.984 > + reciprocal: b1=< 0.786 0.020 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.094 -0.010 0.410 > + lattice: a= 8.061 b= 14.031 c= 15.054 + alpha= 88.050 beta= 82.778 gamma= 95.848 + omega= 1678.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3868 waves 3868 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3868 waves 3868 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54171782 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:37:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078408386E+03 -0.53945E-04 0.40506E-02 + 20 -0.2078411494E+03 -0.15610E-04 0.12745E-03 + 30 -0.2078412054E+03 -0.20645E-05 0.13160E-04 + 40 -0.2078412179E+03 -0.84234E-06 0.18042E-05 + 50 -0.2078412239E+03 -0.49323E-06 0.84022E-06 + 60 -0.2078412279E+03 -0.34436E-06 0.44051E-06 + 70 -0.2078412304E+03 -0.16534E-06 0.21072E-06 + 80 -0.2078412314E+03 -0.51835E-07 0.79377E-07 + 90 -0.2078412317E+03 -0.20500E-07 0.37453E-07 + 100 -0.2078412318E+03 -0.70326E-08 0.97185E-08 + 110 -0.2078412318E+03 -0.20147E-08 0.22976E-08 + 120 -0.2078412318E+03 -0.93353E-09 0.18753E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:38:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078412318E+03 ( -0.98972E+01/ion) + total orbital energy: -0.1687109846E+02 ( -0.35148E+00/electron) + hartree energy : 0.1165789478E+03 ( 0.24287E+01/electron) + exc-corr energy : -0.5067972847E+02 ( -0.10558E+01/electron) + ion-ion energy : -0.8926368148E+02 ( -0.42507E+01/ion) + + kinetic (planewave) : 0.1445152705E+03 ( 0.30107E+01/electron) + V_local (planewave) : -0.3264288108E+03 ( -0.68006E+01/electron) + V_nl (planewave) : -0.2563229261E+01 ( -0.53401E-01/electron) + V_Coul (planewave) : 0.2331578955E+03 ( 0.48575E+01/electron) + V_xc. (planewave) : -0.6555222434E+02 ( -0.13657E+01/electron) + Virial Coefficient : -0.1116742670E+01 + + orbital energies: + 0.1495963E+00 ( 4.071eV) + 0.1286505E+00 ( 3.501eV) + 0.1242940E+00 ( 3.382eV) + 0.1065949E+00 ( 2.901eV) + 0.1046286E+00 ( 2.847eV) + 0.9917440E-01 ( 2.699eV) + 0.9478053E-01 ( 2.579eV) + 0.8628206E-01 ( 2.348eV) + 0.7822651E-01 ( 2.129eV) + 0.7216215E-01 ( 1.964eV) + 0.5540693E-01 ( 1.508eV) + 0.4391903E-01 ( 1.195eV) + 0.4009129E-01 ( 1.091eV) + 0.3728881E-01 ( 1.015eV) + 0.1814536E-01 ( 0.494eV) + 0.1288235E-01 ( 0.351eV) + 0.3270959E-02 ( 0.089eV) + -0.1084527E-01 ( -0.295eV) + -0.1338567E-01 ( -0.364eV) + -0.2513468E-01 ( -0.684eV) + -0.6038804E-01 ( -1.643eV) + -0.6474955E-01 ( -1.762eV) + -0.7131947E-01 ( -1.941eV) + -0.9033996E-01 ( -2.458eV) + -0.9156713E-01 ( -2.492eV) + -0.9688525E-01 ( -2.636eV) + -0.1154562E+00 ( -3.142eV) + -0.1194126E+00 ( -3.249eV) + -0.1307626E+00 ( -3.558eV) + -0.1350726E+00 ( -3.676eV) + -0.1412551E+00 ( -3.844eV) + -0.1442649E+00 ( -3.926eV) + -0.1644732E+00 ( -4.476eV) + -0.1840672E+00 ( -5.009eV) + -0.2506573E+00 ( -6.821eV) + -0.2586872E+00 ( -7.039eV) + -0.5388672E+00 ( -14.663eV) + -0.5425126E+00 ( -14.763eV) + -0.5448987E+00 ( -14.828eV) + -0.5502435E+00 ( -14.973eV) + -0.6016396E+00 ( -16.372eV) + -0.6061576E+00 ( -16.495eV) + -0.6431642E+00 ( -17.502eV) + -0.6486312E+00 ( -17.650eV) + -0.6653203E+00 ( -18.104eV) + -0.6700509E+00 ( -18.233eV) + -0.7530306E+00 ( -20.491eV) + -0.7577037E+00 ( -20.618eV) + + Total PSPW energy : -0.2078412318E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0694, 0.1597, 0.2681 ) au +|mu| = 0.3197 au, 0.8126 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0694, 0.1597, 0.2681 ) au +|mu| = 0.3197 au, 0.8126 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549485E+01 + main loop : 0.105441E+03 + epilogue : 0.591719E-01 + total : 0.110995E+03 + cputime/step: 0.397890E+00 ( 265 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.578975E+00 0.218481E-02 + dot products : 0.341346E+02 0.128810E+00 + geodesic : 0.210552E+02 0.794536E-01 + ffm_dgemm : 0.590864E+01 0.222968E-01 + fmf_dgemm : 0.143781E+02 0.542568E-01 + m_diagonalize : 0.131623E+00 0.496692E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173555E+01 0.654923E-02 + local pseudopotentials : 0.126314E-02 0.476657E-05 + non-local pseudopotentials : 0.366066E+02 0.138138E+00 + hartree potentials : 0.600984E-01 0.226786E-03 + ion-ion interaction : 0.353022E+01 0.133216E-01 + structure factors : 0.718637E+00 0.271184E-02 + phase factors : 0.829697E-04 0.313093E-06 + masking and packing : 0.279854E+01 0.105605E-01 + queue fft : 0.271191E+02 0.102336E+00 + queue fft (serial) : 0.144485E+02 0.545228E-01 + queue fft (message passing): 0.111015E+02 0.418926E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:38:50 2011 <<< + Line search: + step= 0.37 grad=-4.7D-02 hess= 6.0D-01 energy= -207.841232 mode=bracket + new step= 0.04 predicted energy= -207.906488 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:38:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.927 -0.635 1.782 > + a2=< -0.352 14.028 0.234 > + a3=< -1.441 0.164 14.991 > + reciprocal: b1=< 0.777 0.018 0.075 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.149 b= 14.034 c= 15.061 + alpha= 88.285 beta= 82.896 gamma= 95.657 + omega= 1699.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3920 waves 3920 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3920 waves 3920 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54973054 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:38:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078991941E+03 -0.43617E-04 0.35498E-02 + 20 -0.2078994290E+03 -0.12754E-04 0.85515E-04 + 30 -0.2078994766E+03 -0.17859E-05 0.12289E-04 + 40 -0.2078994869E+03 -0.71151E-06 0.14586E-05 + 50 -0.2078994918E+03 -0.38772E-06 0.66694E-06 + 60 -0.2078994948E+03 -0.24840E-06 0.31461E-06 + 70 -0.2078994967E+03 -0.12607E-06 0.15685E-06 + 80 -0.2078994975E+03 -0.46849E-07 0.59264E-07 + 90 -0.2078994977E+03 -0.19258E-07 0.34970E-07 + 100 -0.2078994979E+03 -0.78206E-08 0.11195E-07 + 110 -0.2078994979E+03 -0.21804E-08 0.25673E-08 + 120 -0.2078994979E+03 -0.94809E-09 0.19397E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:40:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078994979E+03 ( -0.99000E+01/ion) + total orbital energy: -0.1711218080E+02 ( -0.35650E+00/electron) + hartree energy : 0.1167022516E+03 ( 0.24313E+01/electron) + exc-corr energy : -0.5062298789E+02 ( -0.10546E+01/electron) + ion-ion energy : -0.8894230326E+02 ( -0.42353E+01/ion) + + kinetic (planewave) : 0.1443213733E+03 ( 0.30067E+01/electron) + V_local (planewave) : -0.3267465564E+03 ( -0.68072E+01/electron) + V_nl (planewave) : -0.2611275193E+01 ( -0.54402E-01/electron) + V_Coul (planewave) : 0.2334045032E+03 ( 0.48626E+01/electron) + V_xc. (planewave) : -0.6548022562E+02 ( -0.13642E+01/electron) + Virial Coefficient : -0.1118569969E+01 + + orbital energies: + 0.1439001E+00 ( 3.916eV) + 0.1236825E+00 ( 3.366eV) + 0.1195596E+00 ( 3.253eV) + 0.1047826E+00 ( 2.851eV) + 0.1016804E+00 ( 2.767eV) + 0.9451063E-01 ( 2.572eV) + 0.9005134E-01 ( 2.450eV) + 0.8347123E-01 ( 2.271eV) + 0.7592135E-01 ( 2.066eV) + 0.6956611E-01 ( 1.893eV) + 0.5475929E-01 ( 1.490eV) + 0.3981199E-01 ( 1.083eV) + 0.3739351E-01 ( 1.018eV) + 0.3504676E-01 ( 0.954eV) + 0.1677923E-01 ( 0.457eV) + 0.1152120E-01 ( 0.314eV) + 0.1972920E-02 ( 0.054eV) + -0.1397094E-01 ( -0.380eV) + -0.1606849E-01 ( -0.437eV) + -0.2937999E-01 ( -0.799eV) + -0.6317867E-01 ( -1.719eV) + -0.6747836E-01 ( -1.836eV) + -0.7222137E-01 ( -1.965eV) + -0.9115015E-01 ( -2.480eV) + -0.9366938E-01 ( -2.549eV) + -0.9708396E-01 ( -2.642eV) + -0.1158338E+00 ( -3.152eV) + -0.1210626E+00 ( -3.294eV) + -0.1334530E+00 ( -3.631eV) + -0.1384746E+00 ( -3.768eV) + -0.1436996E+00 ( -3.910eV) + -0.1474840E+00 ( -4.013eV) + -0.1667663E+00 ( -4.538eV) + -0.1862437E+00 ( -5.068eV) + -0.2547280E+00 ( -6.932eV) + -0.2626758E+00 ( -7.148eV) + -0.5417942E+00 ( -14.743eV) + -0.5446464E+00 ( -14.821eV) + -0.5473075E+00 ( -14.893eV) + -0.5548075E+00 ( -15.097eV) + -0.6006991E+00 ( -16.346eV) + -0.6053008E+00 ( -16.471eV) + -0.6446054E+00 ( -17.541eV) + -0.6500749E+00 ( -17.690eV) + -0.6677851E+00 ( -18.172eV) + -0.6725131E+00 ( -18.300eV) + -0.7557818E+00 ( -20.566eV) + -0.7605628E+00 ( -20.696eV) + + Total PSPW energy : -0.2078994979E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0710, 0.1585, 0.2682 ) au +|mu| = 0.3195 au, 0.8122 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0710, 0.1585, 0.2682 ) au +|mu| = 0.3195 au, 0.8122 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545007E+01 + main loop : 0.104277E+03 + epilogue : 0.602372E-01 + total : 0.109788E+03 + cputime/step: 0.396492E+00 ( 263 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.573579E+00 0.218091E-02 + dot products : 0.331695E+02 0.126120E+00 + geodesic : 0.212549E+02 0.808171E-01 + ffm_dgemm : 0.592803E+01 0.225401E-01 + fmf_dgemm : 0.143711E+02 0.546428E-01 + m_diagonalize : 0.131500E+00 0.500002E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172345E+01 0.655306E-02 + local pseudopotentials : 0.127602E-02 0.485177E-05 + non-local pseudopotentials : 0.355067E+02 0.135007E+00 + hartree potentials : 0.602844E-01 0.229218E-03 + ion-ion interaction : 0.353199E+01 0.134296E-01 + structure factors : 0.732500E+00 0.278517E-02 + phase factors : 0.813007E-04 0.309128E-06 + masking and packing : 0.277991E+01 0.105700E-01 + queue fft : 0.268891E+02 0.102240E+00 + queue fft (serial) : 0.143453E+02 0.545448E-01 + queue fft (message passing): 0.109605E+02 0.416749E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:40:40 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:40:40 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.935 -0.634 1.782 > + a2=< -0.349 14.028 0.233 > + a3=< -1.441 0.161 14.991 > + reciprocal: b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.157 b= 14.034 c= 15.061 + alpha= 88.305 beta= 82.907 gamma= 95.640 + omega= 1701.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3925 waves 3925 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3925 waves 3925 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55042751 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:40:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079035322E+03 -0.46858E-06 0.30813E-04 + 20 -0.2079035348E+03 -0.11655E-06 0.88464E-06 + 30 -0.2079035352E+03 -0.17765E-07 0.10945E-06 + 40 -0.2079035353E+03 -0.73247E-08 0.16938E-07 + 50 -0.2079035354E+03 -0.40474E-08 0.58262E-08 + 60 -0.2079035354E+03 -0.27292E-08 0.39505E-08 + 70 -0.2079035354E+03 -0.11944E-08 0.20873E-08 + 80 -0.2079035354E+03 -0.92541E-09 0.70913E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:41:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079035354E+03 ( -0.99002E+01/ion) + total orbital energy: -0.1713554218E+02 ( -0.35699E+00/electron) + hartree energy : 0.1167100792E+03 ( 0.24315E+01/electron) + exc-corr energy : -0.5061757002E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8891366476E+02 ( -0.42340E+01/ion) + + kinetic (planewave) : 0.1443021811E+03 ( 0.30063E+01/electron) + V_local (planewave) : -0.3267696242E+03 ( -0.68077E+01/electron) + V_nl (planewave) : -0.2614936692E+01 ( -0.54478E-01/electron) + V_Coul (planewave) : 0.2334201583E+03 ( 0.48629E+01/electron) + V_xc. (planewave) : -0.6547332066E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118747631E+01 + + orbital energies: + 0.1433940E+00 ( 3.902eV) + 0.1232569E+00 ( 3.354eV) + 0.1191228E+00 ( 3.242eV) + 0.1046471E+00 ( 2.848eV) + 0.1013610E+00 ( 2.758eV) + 0.9412684E-01 ( 2.561eV) + 0.8964076E-01 ( 2.439eV) + 0.8322748E-01 ( 2.265eV) + 0.7569800E-01 ( 2.060eV) + 0.6931243E-01 ( 1.886eV) + 0.5467695E-01 ( 1.488eV) + 0.3943584E-01 ( 1.073eV) + 0.3728816E-01 ( 1.015eV) + 0.3477216E-01 ( 0.946eV) + 0.1667358E-01 ( 0.454eV) + 0.1137878E-01 ( 0.310eV) + 0.1853986E-02 ( 0.050eV) + -0.1423761E-01 ( -0.387eV) + -0.1644228E-01 ( -0.447eV) + -0.2979452E-01 ( -0.811eV) + -0.6341655E-01 ( -1.726eV) + -0.6781987E-01 ( -1.845eV) + -0.7230390E-01 ( -1.968eV) + -0.9123576E-01 ( -2.483eV) + -0.9391615E-01 ( -2.556eV) + -0.9713116E-01 ( -2.643eV) + -0.1159234E+00 ( -3.154eV) + -0.1212565E+00 ( -3.300eV) + -0.1336855E+00 ( -3.638eV) + -0.1387087E+00 ( -3.774eV) + -0.1439228E+00 ( -3.916eV) + -0.1478335E+00 ( -4.023eV) + -0.1670763E+00 ( -4.546eV) + -0.1864946E+00 ( -5.075eV) + -0.2550227E+00 ( -6.940eV) + -0.2629789E+00 ( -7.156eV) + -0.5419782E+00 ( -14.748eV) + -0.5448764E+00 ( -14.827eV) + -0.5476339E+00 ( -14.902eV) + -0.5552389E+00 ( -15.109eV) + -0.6006615E+00 ( -16.345eV) + -0.6052756E+00 ( -16.471eV) + -0.6448090E+00 ( -17.546eV) + -0.6502897E+00 ( -17.695eV) + -0.6680531E+00 ( -18.179eV) + -0.6727794E+00 ( -18.307eV) + -0.7560283E+00 ( -20.573eV) + -0.7608133E+00 ( -20.703eV) + + Total PSPW energy : -0.2079035354E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0710, 0.1578, 0.2676 ) au +|mu| = 0.3187 au, 0.8099 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0710, 0.1578, 0.2676 ) au +|mu| = 0.3187 au, 0.8099 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544295E+01 + main loop : 0.691501E+02 + epilogue : 0.576859E-01 + total : 0.746508E+02 + cputime/step: 0.406765E+00 ( 170 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.376930E+00 0.221724E-02 + dot products : 0.221251E+02 0.130147E+00 + geodesic : 0.139235E+02 0.819029E-01 + ffm_dgemm : 0.385251E+01 0.226618E-01 + fmf_dgemm : 0.961743E+01 0.565731E-01 + m_diagonalize : 0.845675E-01 0.497456E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111848E+01 0.657929E-02 + local pseudopotentials : 0.128818E-02 0.757750E-05 + non-local pseudopotentials : 0.242142E+02 0.142436E+00 + hartree potentials : 0.393224E-01 0.231308E-03 + ion-ion interaction : 0.236725E+01 0.139250E-01 + structure factors : 0.483040E+00 0.284141E-02 + phase factors : 0.801086E-04 0.471227E-06 + masking and packing : 0.183017E+01 0.107657E-01 + queue fft : 0.174725E+02 0.102780E+00 + queue fft (serial) : 0.929719E+01 0.546894E-01 + queue fft (message passing): 0.715941E+01 0.421142E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:41:54 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:41:54 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998091686511 48.00000000000000 1.9083134887409869E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.940 -0.634 1.782 > + a2=< -0.347 14.028 0.232 > + a3=< -1.441 0.159 14.992 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.163 b= 14.034 c= 15.062 + alpha= 88.319 beta= 82.913 gamma= 95.629 + omega= 1702.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55089109 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:00 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079068830E+03 -0.44404E-06 0.18051E-04 + 20 -0.2079068857E+03 -0.13776E-06 0.11098E-05 + 30 -0.2079068862E+03 -0.16833E-07 0.14338E-06 + 40 -0.2079068863E+03 -0.46079E-08 0.93405E-08 + 50 -0.2079068863E+03 -0.10852E-08 0.12978E-08 + 60 -0.2079068863E+03 -0.97660E-09 0.78581E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:42:47 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079068863E+03 ( -0.99003E+01/ion) + total orbital energy: -0.1715270614E+02 ( -0.35735E+00/electron) + hartree energy : 0.1167143775E+03 ( 0.24315E+01/electron) + exc-corr energy : -0.5061392965E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8889455449E+02 ( -0.42331E+01/ion) + + kinetic (planewave) : 0.1442892055E+03 ( 0.30060E+01/electron) + V_local (planewave) : -0.3267848838E+03 ( -0.68080E+01/electron) + V_nl (planewave) : -0.2617101372E+01 ( -0.54523E-01/electron) + V_Coul (planewave) : 0.2334287551E+03 ( 0.48631E+01/electron) + V_xc. (planewave) : -0.6546868146E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1118877265E+01 + + orbital energies: + 0.1431127E+00 ( 3.894eV) + 0.1229627E+00 ( 3.346eV) + 0.1188212E+00 ( 3.233eV) + 0.1046045E+00 ( 2.846eV) + 0.1012691E+00 ( 2.756eV) + 0.9372790E-01 ( 2.550eV) + 0.8941916E-01 ( 2.433eV) + 0.8304680E-01 ( 2.260eV) + 0.7562874E-01 ( 2.058eV) + 0.6908319E-01 ( 1.880eV) + 0.5458488E-01 ( 1.485eV) + 0.3924498E-01 ( 1.068eV) + 0.3711279E-01 ( 1.010eV) + 0.3460278E-01 ( 0.942eV) + 0.1656892E-01 ( 0.451eV) + 0.1129896E-01 ( 0.307eV) + 0.1776186E-02 ( 0.048eV) + -0.1439550E-01 ( -0.392eV) + -0.1664060E-01 ( -0.453eV) + -0.3008298E-01 ( -0.819eV) + -0.6357132E-01 ( -1.730eV) + -0.6805249E-01 ( -1.852eV) + -0.7241219E-01 ( -1.970eV) + -0.9125938E-01 ( -2.483eV) + -0.9407631E-01 ( -2.560eV) + -0.9711032E-01 ( -2.643eV) + -0.1159860E+00 ( -3.156eV) + -0.1214292E+00 ( -3.304eV) + -0.1339620E+00 ( -3.645eV) + -0.1389110E+00 ( -3.780eV) + -0.1441877E+00 ( -3.924eV) + -0.1480410E+00 ( -4.028eV) + -0.1672708E+00 ( -4.552eV) + -0.1866677E+00 ( -5.080eV) + -0.2553797E+00 ( -6.949eV) + -0.2633122E+00 ( -7.165eV) + -0.5421382E+00 ( -14.752eV) + -0.5450429E+00 ( -14.831eV) + -0.5478610E+00 ( -14.908eV) + -0.5555046E+00 ( -15.116eV) + -0.6006966E+00 ( -16.346eV) + -0.6053094E+00 ( -16.471eV) + -0.6448881E+00 ( -17.548eV) + -0.6503915E+00 ( -17.698eV) + -0.6682942E+00 ( -18.185eV) + -0.6730148E+00 ( -18.314eV) + -0.7562733E+00 ( -20.579eV) + -0.7610555E+00 ( -20.710eV) + + Total PSPW energy : -0.2079068863E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1575, 0.2660 ) au +|mu| = 0.3173 au, 0.8064 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1575, 0.2660 ) au +|mu| = 0.3173 au, 0.8064 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551701E+01 + main loop : 0.466845E+02 + epilogue : 0.582838E-01 + total : 0.522597E+02 + cputime/step: 0.385822E+00 ( 121 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.268003E+00 0.221490E-02 + dot products : 0.143802E+02 0.118845E+00 + geodesic : 0.822486E+01 0.679741E-01 + ffm_dgemm : 0.265145E+01 0.219128E-01 + fmf_dgemm : 0.645127E+01 0.533163E-01 + m_diagonalize : 0.596271E-01 0.492786E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.793766E+00 0.656005E-02 + local pseudopotentials : 0.129700E-02 0.107190E-04 + non-local pseudopotentials : 0.164322E+02 0.135803E+00 + hartree potentials : 0.280976E-01 0.232212E-03 + ion-ion interaction : 0.177169E+01 0.146421E-01 + structure factors : 0.353850E+00 0.292438E-02 + phase factors : 0.801086E-04 0.662055E-06 + masking and packing : 0.130328E+01 0.107709E-01 + queue fft : 0.124218E+02 0.102660E+00 + queue fft (serial) : 0.664589E+01 0.549247E-01 + queue fft (message passing): 0.506021E+01 0.418199E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:42:47 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:42:47 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.946 -0.634 1.782 > + a2=< -0.345 14.029 0.230 > + a3=< -1.441 0.157 14.992 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.168 b= 14.035 c= 15.062 + alpha= 88.333 beta= 82.920 gamma= 95.618 + omega= 1703.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55135382 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:42:52 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079072499E+03 -0.12125E-06 0.11510E-04 + 20 -0.2079072504E+03 -0.21713E-07 0.79110E-07 + 30 -0.2079072505E+03 -0.46461E-08 0.23741E-07 + 40 -0.2079072505E+03 -0.17278E-08 0.34993E-08 + 50 -0.2079072505E+03 -0.97977E-09 0.67210E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:43:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079072505E+03 ( -0.99003E+01/ion) + total orbital energy: -0.1716925503E+02 ( -0.35769E+00/electron) + hartree energy : 0.1167161649E+03 ( 0.24316E+01/electron) + exc-corr energy : -0.5060982561E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8887542991E+02 ( -0.42322E+01/ion) + + kinetic (planewave) : 0.1442690353E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3267923576E+03 ( -0.68082E+01/electron) + V_nl (planewave) : -0.2614837568E+01 ( -0.54476E-01/electron) + V_Coul (planewave) : 0.2334323298E+03 ( 0.48632E+01/electron) + V_xc. (planewave) : -0.6546342498E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119008594E+01 + + orbital energies: + 0.1428076E+00 ( 3.886eV) + 0.1227376E+00 ( 3.340eV) + 0.1185943E+00 ( 3.227eV) + 0.1044306E+00 ( 2.842eV) + 0.1010861E+00 ( 2.751eV) + 0.9348910E-01 ( 2.544eV) + 0.8918104E-01 ( 2.427eV) + 0.8281992E-01 ( 2.254eV) + 0.7546564E-01 ( 2.054eV) + 0.6883602E-01 ( 1.873eV) + 0.5447111E-01 ( 1.482eV) + 0.3904754E-01 ( 1.063eV) + 0.3697174E-01 ( 1.006eV) + 0.3437845E-01 ( 0.935eV) + 0.1644524E-01 ( 0.448eV) + 0.1115421E-01 ( 0.304eV) + 0.1654135E-02 ( 0.045eV) + -0.1455183E-01 ( -0.396eV) + -0.1684097E-01 ( -0.458eV) + -0.3030019E-01 ( -0.825eV) + -0.6374046E-01 ( -1.734eV) + -0.6821993E-01 ( -1.856eV) + -0.7243399E-01 ( -1.971eV) + -0.9130869E-01 ( -2.485eV) + -0.9420582E-01 ( -2.563eV) + -0.9717163E-01 ( -2.644eV) + -0.1160600E+00 ( -3.158eV) + -0.1215565E+00 ( -3.308eV) + -0.1341183E+00 ( -3.650eV) + -0.1390655E+00 ( -3.784eV) + -0.1443456E+00 ( -3.928eV) + -0.1481832E+00 ( -4.032eV) + -0.1674201E+00 ( -4.556eV) + -0.1868024E+00 ( -5.083eV) + -0.2556907E+00 ( -6.958eV) + -0.2636016E+00 ( -7.173eV) + -0.5423473E+00 ( -14.758eV) + -0.5452690E+00 ( -14.838eV) + -0.5480957E+00 ( -14.915eV) + -0.5557510E+00 ( -15.123eV) + -0.6007507E+00 ( -16.347eV) + -0.6053740E+00 ( -16.473eV) + -0.6450571E+00 ( -17.553eV) + -0.6505720E+00 ( -17.703eV) + -0.6684726E+00 ( -18.190eV) + -0.6731916E+00 ( -18.319eV) + -0.7564566E+00 ( -20.584eV) + -0.7612430E+00 ( -20.715eV) + + Total PSPW energy : -0.2079072505E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1571, 0.2659 ) au +|mu| = 0.3169 au, 0.8055 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1571, 0.2659 ) au +|mu| = 0.3169 au, 0.8055 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543872E+01 + main loop : 0.425970E+02 + epilogue : 0.602961E-01 + total : 0.480960E+02 + cputime/step: 0.394417E+00 ( 108 evalulations, 46 linesearches) + + +Time spent doing total step + FFTs : 0.236879E+00 0.219333E-02 + dot products : 0.133683E+02 0.123781E+00 + geodesic : 0.820281E+01 0.759519E-01 + ffm_dgemm : 0.234336E+01 0.216978E-01 + fmf_dgemm : 0.607744E+01 0.562726E-01 + m_diagonalize : 0.539768E-01 0.499785E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.707809E+00 0.655379E-02 + local pseudopotentials : 0.124693E-02 0.115456E-04 + non-local pseudopotentials : 0.150419E+02 0.139277E+00 + hartree potentials : 0.251884E-01 0.233226E-03 + ion-ion interaction : 0.147192E+01 0.136289E-01 + structure factors : 0.302643E+00 0.280225E-02 + phase factors : 0.820160E-04 0.759407E-06 + masking and packing : 0.115215E+01 0.106680E-01 + queue fft : 0.109622E+02 0.101501E+00 + queue fft (serial) : 0.587465E+01 0.543949E-01 + queue fft (message passing): 0.442930E+01 0.410120E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:43:35 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:43:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996096339790 47.99999999999999 3.9036602103692530E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.962 -0.633 1.782 > + a2=< -0.339 14.029 0.227 > + a3=< -1.441 0.150 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.183 b= 14.035 c= 15.063 + alpha= 88.374 beta= 82.941 gamma= 95.584 + omega= 1707.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3939 waves 3939 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3939 waves 3939 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55273689 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:43:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079160832E+03 -0.20535E-05 0.12790E-03 + 20 -0.2079160943E+03 -0.62444E-06 0.30428E-05 + 30 -0.2079160972E+03 -0.14528E-06 0.66659E-06 + 40 -0.2079160982E+03 -0.64185E-07 0.14089E-06 + 50 -0.2079160986E+03 -0.28118E-07 0.74458E-07 + 60 -0.2079160987E+03 -0.82671E-08 0.29634E-07 + 70 -0.2079160988E+03 -0.20653E-08 0.49149E-08 + 80 -0.2079160988E+03 -0.92069E-09 0.41042E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079160988E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1720807719E+02 ( -0.35850E+00/electron) + hartree energy : 0.1167410412E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060010274E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8881797084E+02 ( -0.42294E+01/ion) + + kinetic (planewave) : 0.1442360428E+03 ( 0.30049E+01/electron) + V_local (planewave) : -0.3268521221E+03 ( -0.68094E+01/electron) + V_nl (planewave) : -0.2622987112E+01 ( -0.54646E-01/electron) + V_Coul (planewave) : 0.2334820824E+03 ( 0.48642E+01/electron) + V_xc. (planewave) : -0.6545109319E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119304973E+01 + + orbital energies: + 0.1416674E+00 ( 3.855eV) + 0.1221131E+00 ( 3.323eV) + 0.1181194E+00 ( 3.214eV) + 0.1042043E+00 ( 2.836eV) + 0.1005313E+00 ( 2.736eV) + 0.9261015E-01 ( 2.520eV) + 0.8840799E-01 ( 2.406eV) + 0.8219763E-01 ( 2.237eV) + 0.7509635E-01 ( 2.043eV) + 0.6826899E-01 ( 1.858eV) + 0.5444072E-01 ( 1.481eV) + 0.3845967E-01 ( 1.047eV) + 0.3652879E-01 ( 0.994eV) + 0.3387726E-01 ( 0.922eV) + 0.1603583E-01 ( 0.436eV) + 0.1082559E-01 ( 0.295eV) + 0.1374714E-02 ( 0.037eV) + -0.1493509E-01 ( -0.406eV) + -0.1747126E-01 ( -0.475eV) + -0.3079634E-01 ( -0.838eV) + -0.6436155E-01 ( -1.751eV) + -0.6864462E-01 ( -1.868eV) + -0.7249008E-01 ( -1.973eV) + -0.9131502E-01 ( -2.485eV) + -0.9466124E-01 ( -2.576eV) + -0.9722509E-01 ( -2.646eV) + -0.1161521E+00 ( -3.161eV) + -0.1217542E+00 ( -3.313eV) + -0.1343536E+00 ( -3.656eV) + -0.1396881E+00 ( -3.801eV) + -0.1445924E+00 ( -3.935eV) + -0.1486956E+00 ( -4.046eV) + -0.1677038E+00 ( -4.563eV) + -0.1870721E+00 ( -5.091eV) + -0.2563807E+00 ( -6.977eV) + -0.2641752E+00 ( -7.189eV) + -0.5427825E+00 ( -14.770eV) + -0.5457471E+00 ( -14.851eV) + -0.5487545E+00 ( -14.932eV) + -0.5562683E+00 ( -15.137eV) + -0.6006957E+00 ( -16.346eV) + -0.6053196E+00 ( -16.472eV) + -0.6451478E+00 ( -17.556eV) + -0.6505424E+00 ( -17.702eV) + -0.6688368E+00 ( -18.200eV) + -0.6734757E+00 ( -18.326eV) + -0.7570483E+00 ( -20.600eV) + -0.7617109E+00 ( -20.727eV) + + Total PSPW energy : -0.2079160988E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0722, 0.1552, 0.2608 ) au +|mu| = 0.3119 au, 0.7928 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0722, 0.1552, 0.2608 ) au +|mu| = 0.3119 au, 0.7928 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548252E+01 + main loop : 0.702244E+02 + epilogue : 0.572479E-01 + total : 0.757642E+02 + cputime/step: 0.394519E+00 ( 178 evalulations, 76 linesearches) + + +Time spent doing total step + FFTs : 0.391038E+00 0.219685E-02 + dot products : 0.219404E+02 0.123260E+00 + geodesic : 0.130636E+02 0.733913E-01 + ffm_dgemm : 0.400180E+01 0.224820E-01 + fmf_dgemm : 0.984029E+01 0.552826E-01 + m_diagonalize : 0.875471E-01 0.491837E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116895E+01 0.656711E-02 + local pseudopotentials : 0.131392E-02 0.738160E-05 + non-local pseudopotentials : 0.248969E+02 0.139870E+00 + hartree potentials : 0.414007E-01 0.232588E-03 + ion-ion interaction : 0.236288E+01 0.132746E-01 + structure factors : 0.492873E+00 0.276895E-02 + phase factors : 0.810623E-04 0.455406E-06 + masking and packing : 0.192721E+01 0.108270E-01 + queue fft : 0.183708E+02 0.103207E+00 + queue fft (serial) : 0.972872E+01 0.546558E-01 + queue fft (message passing): 0.758183E+01 0.425946E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:44:51 2011 <<< +warning: line search wanted E= -207.906488 found E= -207.899498 Flipped sign to alpha=-0.09 + + -------- + Step 45 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.36298826 6.93935925 4.91321897 + 2 Si 14.0000 4.81829970 6.60691392 12.08922399 + 3 Si 14.0000 1.25474211 11.61466735 4.99228287 + 4 Si 14.0000 4.92654584 1.93160582 12.01016009 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25791524 11.52426343 16.07283256 + 7 Mg 12.0000 3.92337271 2.02200974 0.92961040 + 8 O 8.0000 1.13268164 11.59765639 2.30752611 + 9 O 8.0000 5.04860632 1.94861678 14.69491685 + 10 O 8.0000 5.16076499 8.93886463 3.08195931 + 11 O 8.0000 1.02052297 4.60740854 13.92048365 + 12 O 8.0000 1.23694234 6.92379061 2.22989176 + 13 O 8.0000 4.94434562 6.62248256 14.77255120 + 14 O 8.0000 -0.65832491 13.06860453 5.46551410 + 15 O 8.0000 6.83961287 0.47766864 11.53692886 + 16 O 8.0000 3.32917859 12.50240948 6.37256678 + 17 O 8.0000 2.85210937 1.04386368 10.62987618 + 18 O 8.0000 1.20452979 9.29671780 5.80865225 + 19 O 8.0000 4.97675817 4.24955537 11.19379071 + 20 H 1.0000 5.20507956 8.96094035 4.47691423 + 21 H 1.0000 0.97620840 4.58533282 12.52552873 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.962 -0.633 1.782 > + a2=< -0.339 14.029 0.227 > + a3=< -1.441 0.150 14.993 > + a= 8.183 b= 14.035 c= 15.063 + alpha= 88.374 beta= 82.941 gamma= 95.584 + omega= 1707.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:44:51 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.962 -0.633 1.782 > + a2=< -0.339 14.029 0.227 > + a3=< -1.441 0.150 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.183 b= 14.035 c= 15.063 + alpha= 88.374 beta= 82.941 gamma= 95.584 + omega= 1707.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3939 waves 3939 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3939 waves 3939 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55273689 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:44:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079160988E+03 -0.43622E-09 0.21558E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:44:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079160988E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1720807748E+02 ( -0.35850E+00/electron) + hartree energy : 0.1167410409E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060010269E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8881797084E+02 ( -0.42294E+01/ion) + + kinetic (planewave) : 0.1442360429E+03 ( 0.30049E+01/electron) + V_local (planewave) : -0.3268521217E+03 ( -0.68094E+01/electron) + V_nl (planewave) : -0.2622987412E+01 ( -0.54646E-01/electron) + V_Coul (planewave) : 0.2334820818E+03 ( 0.48642E+01/electron) + V_xc. (planewave) : -0.6545109313E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119304975E+01 + + orbital energies: + 0.1416675E+00 ( 3.855eV) + 0.1221131E+00 ( 3.323eV) + 0.1181194E+00 ( 3.214eV) + 0.1042043E+00 ( 2.836eV) + 0.1005313E+00 ( 2.736eV) + 0.9261015E-01 ( 2.520eV) + 0.8840799E-01 ( 2.406eV) + 0.8219764E-01 ( 2.237eV) + 0.7509634E-01 ( 2.043eV) + 0.6826900E-01 ( 1.858eV) + 0.5444073E-01 ( 1.481eV) + 0.3845967E-01 ( 1.047eV) + 0.3652879E-01 ( 0.994eV) + 0.3387726E-01 ( 0.922eV) + 0.1603583E-01 ( 0.436eV) + 0.1082560E-01 ( 0.295eV) + 0.1374709E-02 ( 0.037eV) + -0.1493508E-01 ( -0.406eV) + -0.1747126E-01 ( -0.475eV) + -0.3079634E-01 ( -0.838eV) + -0.6436155E-01 ( -1.751eV) + -0.6864463E-01 ( -1.868eV) + -0.7249008E-01 ( -1.973eV) + -0.9131502E-01 ( -2.485eV) + -0.9466125E-01 ( -2.576eV) + -0.9722509E-01 ( -2.646eV) + -0.1161521E+00 ( -3.161eV) + -0.1217542E+00 ( -3.313eV) + -0.1343536E+00 ( -3.656eV) + -0.1396881E+00 ( -3.801eV) + -0.1445924E+00 ( -3.935eV) + -0.1486956E+00 ( -4.046eV) + -0.1677038E+00 ( -4.563eV) + -0.1870721E+00 ( -5.091eV) + -0.2563807E+00 ( -6.977eV) + -0.2641753E+00 ( -7.189eV) + -0.5427825E+00 ( -14.770eV) + -0.5457471E+00 ( -14.851eV) + -0.5487545E+00 ( -14.932eV) + -0.5562684E+00 ( -15.137eV) + -0.6006957E+00 ( -16.346eV) + -0.6053196E+00 ( -16.472eV) + -0.6451478E+00 ( -17.556eV) + -0.6505425E+00 ( -17.702eV) + -0.6688368E+00 ( -18.200eV) + -0.6734757E+00 ( -18.326eV) + -0.7570483E+00 ( -20.600eV) + -0.7617109E+00 ( -20.727eV) + + Total PSPW energy : -0.2079160988E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0722, 0.1552, 0.2608 ) au +|mu| = 0.3119 au, 0.7928 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0722, 0.1552, 0.2608 ) au +|mu| = 0.3119 au, 0.7928 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10100 0.05596 -0.00495 ) + ( 0.07685 0.00395 -0.07628 ) + ( 0.01409 -0.07119 0.01238 ) + =================================================== + |S| = 0.17469E+00 + pressure = 0.391E-01 au + = 0.115E+02 Mbar + = 0.115E+04 GPa + = 0.114E+08 atm + + + dE/da = 0.09539 + dE/db = 0.00144 + dE/dc = 0.01204 + dE/dalpha = 1.15766 + dE/dbeta = 0.08269 + dE/dgamma = -0.69310 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.244801E+00 + main loop : 0.103840E+02 + epilogue : 0.580020E-01 + total : 0.106868E+02 + cputime/step: 0.259600E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.642633E-01 0.160658E-01 + dot products : 0.160498E+01 0.401244E+00 + geodesic : 0.119459E+00 0.298647E-01 + ffm_dgemm : 0.650868E-01 0.162717E-01 + fmf_dgemm : 0.103844E+00 0.259611E-01 + m_diagonalize : 0.238299E-02 0.595748E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.263557E-01 0.658894E-02 + local pseudopotentials : 0.957990E-02 0.239497E-02 + non-local pseudopotentials : 0.215637E+01 0.539093E+00 + hartree potentials : 0.942945E-03 0.235736E-03 + ion-ion interaction : 0.123245E+01 0.308113E+00 + structure factors : 0.766718E-01 0.191680E-01 + phase factors : 0.810623E-04 0.202656E-04 + masking and packing : 0.776432E-01 0.194108E-01 + queue fft : 0.405039E+00 0.101260E+00 + queue fft (serial) : 0.218097E+00 0.545242E-01 + queue fft (message passing): 0.163575E+00 0.408937E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:45:01 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 45 -207.91609878 -1.1D-02 0.10100 0.02059 0.00332 0.02422 9405.9 + + + Forcing step in negative mode 1 eval=-1.1D+01 grad= 7.6D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.2D+00 grad= 3.2D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-3.2D-01 grad=-7.4D-02 step= 9.0D-02 + Limiting step in negative mode 4 eval=-4.0D-02 grad= 5.8D-02 step=-9.0D-02 + Restricting large step in mode 5 eval= 1.9D-01 step=-5.4D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.34 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:45:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99898565584961 48.00000000000000 1.0143441503913664E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.860 -0.636 1.781 > + a2=< -0.369 14.026 0.254 > + a3=< -1.441 0.182 14.987 > + reciprocal: b1=< 0.784 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.094 -0.010 0.410 > + lattice: a= 8.084 b= 14.033 c= 15.057 + alpha= 88.132 beta= 82.804 gamma= 95.755 + omega= 1684.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54374526 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:45:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078602849E+03 -0.49556E-04 0.39252E-02 + 20 -0.2078605595E+03 -0.14711E-04 0.10108E-03 + 30 -0.2078606150E+03 -0.20538E-05 0.13559E-04 + 40 -0.2078606275E+03 -0.84456E-06 0.18957E-05 + 50 -0.2078606330E+03 -0.38732E-06 0.84549E-06 + 60 -0.2078606357E+03 -0.20118E-06 0.35852E-06 + 70 -0.2078606371E+03 -0.97689E-07 0.17270E-06 + 80 -0.2078606377E+03 -0.43070E-07 0.53959E-07 + 90 -0.2078606380E+03 -0.25864E-07 0.38200E-07 + 100 -0.2078606382E+03 -0.11022E-07 0.15592E-07 + 110 -0.2078606383E+03 -0.30576E-08 0.48165E-08 + 120 -0.2078606383E+03 -0.99817E-09 0.57832E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:46:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078606383E+03 ( -0.98981E+01/ion) + total orbital energy: -0.1693741789E+02 ( -0.35286E+00/electron) + hartree energy : 0.1166437223E+03 ( 0.24301E+01/electron) + exc-corr energy : -0.5066473233E+02 ( -0.10555E+01/electron) + ion-ion energy : -0.8914797925E+02 ( -0.42451E+01/ion) + + kinetic (planewave) : 0.1444714528E+03 ( 0.30098E+01/electron) + V_local (planewave) : -0.3265813627E+03 ( -0.68038E+01/electron) + V_nl (planewave) : -0.2581739184E+01 ( -0.53786E-01/electron) + V_Coul (planewave) : 0.2332874446E+03 ( 0.48602E+01/electron) + V_xc. (planewave) : -0.6553321347E+02 ( -0.13653E+01/electron) + Virial Coefficient : -0.1117237126E+01 + + orbital energies: + 0.1479566E+00 ( 4.026eV) + 0.1272666E+00 ( 3.463eV) + 0.1228503E+00 ( 3.343eV) + 0.1062198E+00 ( 2.890eV) + 0.1039615E+00 ( 2.829eV) + 0.9774882E-01 ( 2.660eV) + 0.9336144E-01 ( 2.541eV) + 0.8549970E-01 ( 2.327eV) + 0.7766137E-01 ( 2.113eV) + 0.7137384E-01 ( 1.942eV) + 0.5528443E-01 ( 1.504eV) + 0.4274716E-01 ( 1.163eV) + 0.3915251E-01 ( 1.065eV) + 0.3691177E-01 ( 1.004eV) + 0.1771464E-01 ( 0.482eV) + 0.1252460E-01 ( 0.341eV) + 0.2878875E-02 ( 0.078eV) + -0.1183465E-01 ( -0.322eV) + -0.1403839E-01 ( -0.382eV) + -0.2641734E-01 ( -0.719eV) + -0.6116350E-01 ( -1.664eV) + -0.6565877E-01 ( -1.787eV) + -0.7171609E-01 ( -1.952eV) + -0.9062899E-01 ( -2.466eV) + -0.9210833E-01 ( -2.506eV) + -0.9697015E-01 ( -2.639eV) + -0.1154000E+00 ( -3.140eV) + -0.1198516E+00 ( -3.261eV) + -0.1314047E+00 ( -3.576eV) + -0.1360210E+00 ( -3.701eV) + -0.1419278E+00 ( -3.862eV) + -0.1452552E+00 ( -3.953eV) + -0.1650029E+00 ( -4.490eV) + -0.1845971E+00 ( -5.023eV) + -0.2517820E+00 ( -6.851eV) + -0.2598685E+00 ( -7.071eV) + -0.5398456E+00 ( -14.690eV) + -0.5429334E+00 ( -14.774eV) + -0.5453678E+00 ( -14.840eV) + -0.5515245E+00 ( -15.008eV) + -0.6013308E+00 ( -16.363eV) + -0.6058812E+00 ( -16.487eV) + -0.6434482E+00 ( -17.509eV) + -0.6489827E+00 ( -17.660eV) + -0.6659952E+00 ( -18.123eV) + -0.6707655E+00 ( -18.253eV) + -0.7536527E+00 ( -20.508eV) + -0.7584482E+00 ( -20.639eV) + + Total PSPW energy : -0.2078606383E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0694, 0.1615, 0.2730 ) au +|mu| = 0.3247 au, 0.8252 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0694, 0.1615, 0.2730 ) au +|mu| = 0.3247 au, 0.8252 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552102E+01 + main loop : 0.106493E+03 + epilogue : 0.592740E-01 + total : 0.112073E+03 + cputime/step: 0.401861E+00 ( 265 evalulations, 117 linesearches) + + +Time spent doing total step + FFTs : 0.582345E+00 0.219753E-02 + dot products : 0.335591E+02 0.126638E+00 + geodesic : 0.217952E+02 0.822459E-01 + ffm_dgemm : 0.598492E+01 0.225846E-01 + fmf_dgemm : 0.151903E+02 0.573220E-01 + m_diagonalize : 0.135990E+00 0.513171E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174462E+01 0.658346E-02 + local pseudopotentials : 0.127912E-02 0.482685E-05 + non-local pseudopotentials : 0.365491E+02 0.137921E+00 + hartree potentials : 0.617592E-01 0.233054E-03 + ion-ion interaction : 0.354850E+01 0.133906E-01 + structure factors : 0.730058E+00 0.275494E-02 + phase factors : 0.820160E-04 0.309494E-06 + masking and packing : 0.280021E+01 0.105668E-01 + queue fft : 0.270972E+02 0.102254E+00 + queue fft (serial) : 0.145026E+02 0.547268E-01 + queue fft (message passing): 0.110251E+02 0.416042E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:46:53 2011 <<< + Line search: + step= 0.34 grad=-4.9D-02 hess= 6.1D-01 energy= -207.860638 mode=bracket + new step= 0.04 predicted energy= -207.917068 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:46:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998049204499 47.99999999999999 1.9507955009601119E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.633 1.782 > + a2=< -0.343 14.029 0.230 > + a3=< -1.441 0.154 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.062 + alpha= 88.346 beta= 82.925 gamma= 95.604 + omega= 1704.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55171138 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:46:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079127397E+03 -0.39489E-04 0.33668E-02 + 20 -0.2079129523E+03 -0.12043E-04 0.73832E-04 + 30 -0.2079129984E+03 -0.16921E-05 0.11819E-04 + 40 -0.2079130082E+03 -0.68431E-06 0.13959E-05 + 50 -0.2079130126E+03 -0.29461E-06 0.63809E-06 + 60 -0.2079130146E+03 -0.15061E-06 0.27015E-06 + 70 -0.2079130156E+03 -0.72088E-07 0.13145E-06 + 80 -0.2079130161E+03 -0.32675E-07 0.37858E-07 + 90 -0.2079130163E+03 -0.18294E-07 0.28165E-07 + 100 -0.2079130165E+03 -0.92661E-08 0.14987E-07 + 110 -0.2079130165E+03 -0.27360E-08 0.43075E-08 + 120 -0.2079130165E+03 -0.87007E-09 0.49485E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:48:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079130165E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717725209E+02 ( -0.35786E+00/electron) + hartree energy : 0.1167324425E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060811907E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885651499E+02 ( -0.42313E+01/ion) + + kinetic (planewave) : 0.1442707117E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3268283843E+03 ( -0.68089E+01/electron) + V_nl (planewave) : -0.2623152402E+01 ( -0.54649E-01/electron) + V_Coul (planewave) : 0.2334648850E+03 ( 0.48639E+01/electron) + V_xc. (planewave) : -0.6546131209E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119062642E+01 + + orbital energies: + 0.1424092E+00 ( 3.875eV) + 0.1225297E+00 ( 3.334eV) + 0.1184957E+00 ( 3.224eV) + 0.1044254E+00 ( 2.842eV) + 0.1009367E+00 ( 2.747eV) + 0.9316635E-01 ( 2.535eV) + 0.8895435E-01 ( 2.421eV) + 0.8266212E-01 ( 2.249eV) + 0.7538143E-01 ( 2.051eV) + 0.6865603E-01 ( 1.868eV) + 0.5435877E-01 ( 1.479eV) + 0.3881383E-01 ( 1.056eV) + 0.3680505E-01 ( 1.002eV) + 0.3428093E-01 ( 0.933eV) + 0.1627740E-01 ( 0.443eV) + 0.1101825E-01 ( 0.300eV) + 0.1530056E-02 ( 0.042eV) + -0.1470820E-01 ( -0.400eV) + -0.1699773E-01 ( -0.463eV) + -0.3038709E-01 ( -0.827eV) + -0.6389458E-01 ( -1.739eV) + -0.6827038E-01 ( -1.858eV) + -0.7237077E-01 ( -1.969eV) + -0.9126147E-01 ( -2.483eV) + -0.9430697E-01 ( -2.566eV) + -0.9708858E-01 ( -2.642eV) + -0.1160808E+00 ( -3.159eV) + -0.1215917E+00 ( -3.309eV) + -0.1341048E+00 ( -3.649eV) + -0.1391914E+00 ( -3.788eV) + -0.1442774E+00 ( -3.926eV) + -0.1482686E+00 ( -4.035eV) + -0.1674120E+00 ( -4.556eV) + -0.1867928E+00 ( -5.083eV) + -0.2558543E+00 ( -6.962eV) + -0.2637031E+00 ( -7.176eV) + -0.5424479E+00 ( -14.761eV) + -0.5453810E+00 ( -14.841eV) + -0.5482455E+00 ( -14.919eV) + -0.5557967E+00 ( -15.124eV) + -0.6006828E+00 ( -16.346eV) + -0.6053018E+00 ( -16.471eV) + -0.6449511E+00 ( -17.550eV) + -0.6503844E+00 ( -17.698eV) + -0.6684809E+00 ( -18.190eV) + -0.6731524E+00 ( -18.318eV) + -0.7566191E+00 ( -20.589eV) + -0.7613209E+00 ( -20.717eV) + + Total PSPW energy : -0.2079130165E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0718, 0.1557, 0.2624 ) au +|mu| = 0.3134 au, 0.7966 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0718, 0.1557, 0.2624 ) au +|mu| = 0.3134 au, 0.7966 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548362E+01 + main loop : 0.109566E+03 + epilogue : 0.586760E-01 + total : 0.115108E+03 + cputime/step: 0.407308E+00 ( 269 evalulations, 117 linesearches) + + +Time spent doing total step + FFTs : 0.589694E+00 0.219217E-02 + dot products : 0.345013E+02 0.128258E+00 + geodesic : 0.227568E+02 0.845977E-01 + ffm_dgemm : 0.618609E+01 0.229966E-01 + fmf_dgemm : 0.159038E+02 0.591218E-01 + m_diagonalize : 0.135288E+00 0.502931E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177023E+01 0.658079E-02 + local pseudopotentials : 0.123620E-02 0.459554E-05 + non-local pseudopotentials : 0.379317E+02 0.141010E+00 + hartree potentials : 0.623481E-01 0.231777E-03 + ion-ion interaction : 0.355087E+01 0.132003E-01 + structure factors : 0.742086E+00 0.275869E-02 + phase factors : 0.798702E-04 0.296915E-06 + masking and packing : 0.292678E+01 0.108802E-01 + queue fft : 0.276346E+02 0.102731E+00 + queue fft (serial) : 0.147188E+02 0.547166E-01 + queue fft (message passing): 0.113091E+02 0.420411E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:48:48 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:48:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997976959926 47.99999999999999 2.0230400743059818E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.959 -0.633 1.782 > + a2=< -0.340 14.029 0.228 > + a3=< -1.441 0.151 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.181 b= 14.035 c= 15.063 + alpha= 88.367 beta= 82.937 gamma= 95.589 + omega= 1706.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55248091 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:48:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079163099E+03 -0.53629E-06 0.34732E-04 + 20 -0.2079163129E+03 -0.17766E-06 0.97283E-06 + 30 -0.2079163137E+03 -0.36146E-07 0.20890E-06 + 40 -0.2079163139E+03 -0.13608E-07 0.36069E-07 + 50 -0.2079163140E+03 -0.79863E-08 0.13805E-07 + 60 -0.2079163140E+03 -0.47391E-08 0.81722E-08 + 70 -0.2079163141E+03 -0.19376E-08 0.44120E-08 + 80 -0.2079163141E+03 -0.98849E-09 0.63134E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079163141E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719963494E+02 ( -0.35833E+00/electron) + hartree energy : 0.1167406742E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060230830E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8882761429E+02 ( -0.42299E+01/ion) + + kinetic (planewave) : 0.1442470625E+03 ( 0.30051E+01/electron) + V_local (planewave) : -0.3268495417E+03 ( -0.68094E+01/electron) + V_nl (planewave) : -0.2624586539E+01 ( -0.54679E-01/electron) + V_Coul (planewave) : 0.2334813485E+03 ( 0.48642E+01/electron) + V_xc. (planewave) : -0.6545391767E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119237332E+01 + + orbital energies: + 0.1418981E+00 ( 3.861eV) + 0.1222110E+00 ( 3.326eV) + 0.1181925E+00 ( 3.216eV) + 0.1042565E+00 ( 2.837eV) + 0.1006478E+00 ( 2.739eV) + 0.9275604E-01 ( 2.524eV) + 0.8856152E-01 ( 2.410eV) + 0.8233848E-01 ( 2.241eV) + 0.7511983E-01 ( 2.044eV) + 0.6833924E-01 ( 1.860eV) + 0.5440804E-01 ( 1.481eV) + 0.3860442E-01 ( 1.050eV) + 0.3659830E-01 ( 0.996eV) + 0.3395322E-01 ( 0.924eV) + 0.1607583E-01 ( 0.437eV) + 0.1086720E-01 ( 0.296eV) + 0.1387128E-02 ( 0.038eV) + -0.1488201E-01 ( -0.405eV) + -0.1730377E-01 ( -0.471eV) + -0.3069397E-01 ( -0.835eV) + -0.6418728E-01 ( -1.747eV) + -0.6854880E-01 ( -1.865eV) + -0.7247910E-01 ( -1.972eV) + -0.9130692E-01 ( -2.485eV) + -0.9454082E-01 ( -2.573eV) + -0.9717774E-01 ( -2.644eV) + -0.1161434E+00 ( -3.160eV) + -0.1217252E+00 ( -3.312eV) + -0.1342410E+00 ( -3.653eV) + -0.1395843E+00 ( -3.798eV) + -0.1444495E+00 ( -3.931eV) + -0.1485899E+00 ( -4.043eV) + -0.1676135E+00 ( -4.561eV) + -0.1869841E+00 ( -5.088eV) + -0.2562763E+00 ( -6.974eV) + -0.2640701E+00 ( -7.186eV) + -0.5426675E+00 ( -14.767eV) + -0.5456336E+00 ( -14.848eV) + -0.5486169E+00 ( -14.929eV) + -0.5561900E+00 ( -15.135eV) + -0.6006570E+00 ( -16.345eV) + -0.6052855E+00 ( -16.471eV) + -0.6450689E+00 ( -17.553eV) + -0.6504885E+00 ( -17.701eV) + -0.6687156E+00 ( -18.197eV) + -0.6733844E+00 ( -18.324eV) + -0.7569141E+00 ( -20.597eV) + -0.7616129E+00 ( -20.725eV) + + Total PSPW energy : -0.2079163141E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1557, 0.2624 ) au +|mu| = 0.3135 au, 0.7969 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1557, 0.2624 ) au +|mu| = 0.3135 au, 0.7969 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552597E+01 + main loop : 0.722341E+02 + epilogue : 0.575650E-01 + total : 0.778176E+02 + cputime/step: 0.396891E+00 ( 182 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.397919E+00 0.218637E-02 + dot products : 0.223968E+02 0.123059E+00 + geodesic : 0.140559E+02 0.772302E-01 + ffm_dgemm : 0.401547E+01 0.220630E-01 + fmf_dgemm : 0.104658E+02 0.575044E-01 + m_diagonalize : 0.887880E-01 0.487846E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.119572E+01 0.656990E-02 + local pseudopotentials : 0.124383E-02 0.683423E-05 + non-local pseudopotentials : 0.254518E+02 0.139845E+00 + hartree potentials : 0.414095E-01 0.227525E-03 + ion-ion interaction : 0.235962E+01 0.129650E-01 + structure factors : 0.506158E+00 0.278109E-02 + phase factors : 0.832081E-04 0.457187E-06 + masking and packing : 0.193857E+01 0.106515E-01 + queue fft : 0.185268E+02 0.101795E+00 + queue fft (serial) : 0.990243E+01 0.544089E-01 + queue fft (message passing): 0.749209E+01 0.411653E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:06 2011 <<< +warning: line search wanted E= -207.917068 found E= -207.913017 Backtracked to alpha= 0.01 + + -------- + Step 46 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.36182823 6.93955742 4.91354011 + 2 Si 14.0000 4.81563661 6.60745388 12.08944324 + 3 Si 14.0000 1.25329197 11.61483241 4.99285965 + 4 Si 14.0000 4.92417287 1.93217889 12.01012370 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25571745 11.52506739 16.07326196 + 7 Mg 12.0000 3.92174738 2.02194391 0.92972139 + 8 O 8.0000 1.13137060 11.59766378 2.30813684 + 9 O 8.0000 5.04609424 1.94934752 14.69484652 + 10 O 8.0000 5.15812305 8.93883487 3.08242607 + 11 O 8.0000 1.01934178 4.60817642 13.92055728 + 12 O 8.0000 1.23592274 6.92383129 2.23024689 + 13 O 8.0000 4.94154210 6.62318001 14.77273646 + 14 O 8.0000 -0.65918542 13.06883602 5.46615872 + 15 O 8.0000 6.83665025 0.47817528 11.53682463 + 16 O 8.0000 3.32685106 12.50259463 6.37318060 + 17 O 8.0000 2.85061377 1.04441666 10.62980275 + 18 O 8.0000 1.20323235 9.29695335 5.80909073 + 19 O 8.0000 4.97423248 4.25005795 11.19389262 + 20 H 1.0000 5.20237148 8.96099291 4.47736402 + 21 H 1.0000 0.97509335 4.58601839 12.52561933 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.959 -0.633 1.782 > + a2=< -0.340 14.029 0.228 > + a3=< -1.441 0.151 14.993 > + a= 8.181 b= 14.035 c= 15.063 + alpha= 88.367 beta= 82.937 gamma= 95.589 + omega= 1706.7 + + reciprocal lattice vectors in a.u. + + b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.959 -0.633 1.782 > + a2=< -0.340 14.029 0.228 > + a3=< -1.441 0.151 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.181 b= 14.035 c= 15.063 + alpha= 88.367 beta= 82.937 gamma= 95.589 + omega= 1706.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55248091 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079163141E+03 -0.46076E-09 0.24218E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:50:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079163141E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719963427E+02 ( -0.35833E+00/electron) + hartree energy : 0.1167406749E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060230836E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8882761429E+02 ( -0.42299E+01/ion) + + kinetic (planewave) : 0.1442470626E+03 ( 0.30051E+01/electron) + V_local (planewave) : -0.3268495425E+03 ( -0.68094E+01/electron) + V_nl (planewave) : -0.2624586469E+01 ( -0.54679E-01/electron) + V_Coul (planewave) : 0.2334813498E+03 ( 0.48642E+01/electron) + V_xc. (planewave) : -0.6545391775E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119237328E+01 + + orbital energies: + 0.1418981E+00 ( 3.861eV) + 0.1222110E+00 ( 3.326eV) + 0.1181925E+00 ( 3.216eV) + 0.1042565E+00 ( 2.837eV) + 0.1006478E+00 ( 2.739eV) + 0.9275605E-01 ( 2.524eV) + 0.8856152E-01 ( 2.410eV) + 0.8233850E-01 ( 2.241eV) + 0.7511985E-01 ( 2.044eV) + 0.6833926E-01 ( 1.860eV) + 0.5440807E-01 ( 1.481eV) + 0.3860443E-01 ( 1.050eV) + 0.3659832E-01 ( 0.996eV) + 0.3395323E-01 ( 0.924eV) + 0.1607584E-01 ( 0.437eV) + 0.1086723E-01 ( 0.296eV) + 0.1387135E-02 ( 0.038eV) + -0.1488198E-01 ( -0.405eV) + -0.1730376E-01 ( -0.471eV) + -0.3069397E-01 ( -0.835eV) + -0.6418728E-01 ( -1.747eV) + -0.6854880E-01 ( -1.865eV) + -0.7247908E-01 ( -1.972eV) + -0.9130691E-01 ( -2.485eV) + -0.9454083E-01 ( -2.573eV) + -0.9717773E-01 ( -2.644eV) + -0.1161434E+00 ( -3.160eV) + -0.1217252E+00 ( -3.312eV) + -0.1342410E+00 ( -3.653eV) + -0.1395843E+00 ( -3.798eV) + -0.1444495E+00 ( -3.931eV) + -0.1485899E+00 ( -4.043eV) + -0.1676135E+00 ( -4.561eV) + -0.1869841E+00 ( -5.088eV) + -0.2562764E+00 ( -6.974eV) + -0.2640702E+00 ( -7.186eV) + -0.5426675E+00 ( -14.767eV) + -0.5456336E+00 ( -14.848eV) + -0.5486169E+00 ( -14.929eV) + -0.5561900E+00 ( -15.135eV) + -0.6006569E+00 ( -16.345eV) + -0.6052854E+00 ( -16.471eV) + -0.6450689E+00 ( -17.553eV) + -0.6504885E+00 ( -17.701eV) + -0.6687156E+00 ( -18.197eV) + -0.6733844E+00 ( -18.324eV) + -0.7569141E+00 ( -20.597eV) + -0.7616130E+00 ( -20.725eV) + + Total PSPW energy : -0.2079163141E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1557, 0.2624 ) au +|mu| = 0.3135 au, 0.7969 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1557, 0.2624 ) au +|mu| = 0.3135 au, 0.7969 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10010 0.05604 -0.00476 ) + ( 0.07702 0.00386 -0.07665 ) + ( 0.01420 -0.07156 0.01223 ) + =================================================== + |S| = 0.17458E+00 + pressure = 0.387E-01 au + = 0.114E+02 Mbar + = 0.114E+04 GPa + = 0.112E+08 atm + + + dE/da = 0.09452 + dE/db = 0.00134 + dE/dc = 0.01187 + dE/dalpha = 1.16309 + dE/dbeta = 0.08029 + dE/dgamma = -0.69370 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.241816E+00 + main loop : 0.102936E+02 + epilogue : 0.565159E-01 + total : 0.105919E+02 + cputime/step: 0.257340E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.613992E-01 0.153498E-01 + dot products : 0.156376E+01 0.390940E+00 + geodesic : 0.124549E+00 0.311372E-01 + ffm_dgemm : 0.687492E-01 0.171873E-01 + fmf_dgemm : 0.109860E+00 0.274650E-01 + m_diagonalize : 0.237203E-02 0.593007E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262079E-01 0.655198E-02 + local pseudopotentials : 0.913286E-02 0.228322E-02 + non-local pseudopotentials : 0.210482E+01 0.526205E+00 + hartree potentials : 0.931025E-03 0.232756E-03 + ion-ion interaction : 0.122564E+01 0.306409E+00 + structure factors : 0.747039E-01 0.186760E-01 + phase factors : 0.820160E-04 0.205040E-04 + masking and packing : 0.767941E-01 0.191985E-01 + queue fft : 0.400307E+00 0.100077E+00 + queue fft (serial) : 0.216770E+00 0.541926E-01 + queue fft (message passing): 0.159033E+00 0.397581E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:50:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 46 -207.91631408 -2.2D-04 0.10010 0.02057 0.00039 0.00296 9721.5 + ok + + Forcing step in negative mode 1 eval=-1.2D+01 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.2D+00 grad= 3.4D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-3.0D-01 grad=-7.6D-02 step= 9.0D-02 + Limiting step in negative mode 4 eval=-3.8D-02 grad= 5.6D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.43 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:50:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99892796676637 48.00000000000001 1.0720332336333627E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.857 -0.637 1.781 > + a2=< -0.378 14.025 0.271 > + a3=< -1.441 0.189 14.985 > + reciprocal: b1=< 0.784 0.020 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.094 -0.010 0.410 > + lattice: a= 8.081 b= 14.033 c= 15.055 + alpha= 88.032 beta= 82.805 gamma= 95.782 + omega= 1683.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3880 waves 3880 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3880 waves 3880 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54359715 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:50:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078568611E+03 -0.49192E-04 0.41629E-02 + 20 -0.2078571206E+03 -0.14283E-04 0.89785E-04 + 30 -0.2078571758E+03 -0.21152E-05 0.14210E-04 + 40 -0.2078571893E+03 -0.96928E-06 0.20647E-05 + 50 -0.2078571958E+03 -0.48082E-06 0.10674E-05 + 60 -0.2078571992E+03 -0.26272E-06 0.42751E-06 + 70 -0.2078572011E+03 -0.12359E-06 0.18814E-06 + 80 -0.2078572019E+03 -0.54901E-07 0.68510E-07 + 90 -0.2078572023E+03 -0.29775E-07 0.48256E-07 + 100 -0.2078572025E+03 -0.10797E-07 0.15672E-07 + 110 -0.2078572025E+03 -0.27467E-08 0.42565E-08 + 120 -0.2078572025E+03 -0.86686E-09 0.50128E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:52:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078572025E+03 ( -0.98980E+01/ion) + total orbital energy: -0.1692989413E+02 ( -0.35271E+00/electron) + hartree energy : 0.1165604384E+03 ( 0.24283E+01/electron) + exc-corr energy : -0.5066677592E+02 ( -0.10556E+01/electron) + ion-ion energy : -0.8923586115E+02 ( -0.42493E+01/ion) + + kinetic (planewave) : 0.1444704019E+03 ( 0.30098E+01/electron) + V_local (planewave) : -0.3264100677E+03 ( -0.68002E+01/electron) + V_nl (planewave) : -0.2575338070E+01 ( -0.53653E-01/electron) + V_Coul (planewave) : 0.2331208768E+03 ( 0.48567E+01/electron) + V_xc. (planewave) : -0.6553576705E+02 ( -0.13653E+01/electron) + Virial Coefficient : -0.1117185900E+01 + + orbital energies: + 0.1482858E+00 ( 4.035eV) + 0.1274526E+00 ( 3.468eV) + 0.1230976E+00 ( 3.350eV) + 0.1062286E+00 ( 2.891eV) + 0.1040605E+00 ( 2.832eV) + 0.9788878E-01 ( 2.664eV) + 0.9372648E-01 ( 2.550eV) + 0.8557085E-01 ( 2.329eV) + 0.7775537E-01 ( 2.116eV) + 0.7150137E-01 ( 1.946eV) + 0.5534045E-01 ( 1.506eV) + 0.4292945E-01 ( 1.168eV) + 0.3925765E-01 ( 1.068eV) + 0.3700282E-01 ( 1.007eV) + 0.1771245E-01 ( 0.482eV) + 0.1258067E-01 ( 0.342eV) + 0.2956207E-02 ( 0.080eV) + -0.1163396E-01 ( -0.317eV) + -0.1387467E-01 ( -0.378eV) + -0.2618301E-01 ( -0.712eV) + -0.6099467E-01 ( -1.660eV) + -0.6558610E-01 ( -1.785eV) + -0.7179990E-01 ( -1.954eV) + -0.9061766E-01 ( -2.466eV) + -0.9195468E-01 ( -2.502eV) + -0.9697788E-01 ( -2.639eV) + -0.1154487E+00 ( -3.142eV) + -0.1197728E+00 ( -3.259eV) + -0.1313651E+00 ( -3.575eV) + -0.1360328E+00 ( -3.702eV) + -0.1418067E+00 ( -3.859eV) + -0.1452448E+00 ( -3.952eV) + -0.1650922E+00 ( -4.492eV) + -0.1846181E+00 ( -5.024eV) + -0.2517604E+00 ( -6.851eV) + -0.2597924E+00 ( -7.069eV) + -0.5397029E+00 ( -14.686eV) + -0.5428447E+00 ( -14.772eV) + -0.5452551E+00 ( -14.837eV) + -0.5512382E+00 ( -15.000eV) + -0.6014465E+00 ( -16.366eV) + -0.6059758E+00 ( -16.490eV) + -0.6434875E+00 ( -17.510eV) + -0.6489714E+00 ( -17.660eV) + -0.6659598E+00 ( -18.122eV) + -0.6707052E+00 ( -18.251eV) + -0.7537241E+00 ( -20.510eV) + -0.7584269E+00 ( -20.638eV) + + Total PSPW energy : -0.2078572025E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0686, 0.1584, 0.2672 ) au +|mu| = 0.3181 au, 0.8084 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0686, 0.1584, 0.2672 ) au +|mu| = 0.3181 au, 0.8084 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549809E+01 + main loop : 0.106751E+03 + epilogue : 0.570109E-01 + total : 0.112306E+03 + cputime/step: 0.398325E+00 ( 268 evalulations, 117 linesearches) + + +Time spent doing total step + FFTs : 0.585606E+00 0.218510E-02 + dot products : 0.335236E+02 0.125088E+00 + geodesic : 0.215275E+02 0.803264E-01 + ffm_dgemm : 0.606472E+01 0.226296E-01 + fmf_dgemm : 0.147491E+02 0.550340E-01 + m_diagonalize : 0.134736E+00 0.502747E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.175471E+01 0.654743E-02 + local pseudopotentials : 0.121593E-02 0.453707E-05 + non-local pseudopotentials : 0.361607E+02 0.134928E+00 + hartree potentials : 0.628173E-01 0.234393E-03 + ion-ion interaction : 0.352800E+01 0.131642E-01 + structure factors : 0.731827E+00 0.273070E-02 + phase factors : 0.832081E-04 0.310478E-06 + masking and packing : 0.293458E+01 0.109499E-01 + queue fft : 0.280053E+02 0.104497E+00 + queue fft (serial) : 0.147487E+02 0.550326E-01 + queue fft (message passing): 0.116501E+02 0.434705E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:52:09 2011 <<< + Line search: + step= 0.43 grad=-4.4D-02 hess= 4.3D-01 energy= -207.857203 mode=bracket + new step= 0.05 predicted energy= -207.917449 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:52:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998035423504 48.00000000000001 1.9645764957942902E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.947 -0.634 1.782 > + a2=< -0.345 14.029 0.233 > + a3=< -1.441 0.155 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.169 b= 14.035 c= 15.062 + alpha= 88.327 beta= 82.921 gamma= 95.612 + omega= 1703.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55142475 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:52:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079069729E+03 -0.39061E-04 0.34829E-02 + 20 -0.2079071663E+03 -0.10886E-04 0.63584E-04 + 30 -0.2079072083E+03 -0.15821E-05 0.11875E-04 + 40 -0.2079072177E+03 -0.68570E-06 0.13480E-05 + 50 -0.2079072224E+03 -0.35193E-06 0.68602E-06 + 60 -0.2079072250E+03 -0.20290E-06 0.30536E-06 + 70 -0.2079072265E+03 -0.10187E-06 0.14343E-06 + 80 -0.2079072272E+03 -0.44209E-07 0.49351E-07 + 90 -0.2079072274E+03 -0.19870E-07 0.36414E-07 + 100 -0.2079072276E+03 -0.89143E-08 0.14309E-07 + 110 -0.2079072276E+03 -0.23365E-08 0.33660E-08 + 120 -0.2079072276E+03 -0.96897E-09 0.21816E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:54:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079072276E+03 ( -0.99003E+01/ion) + total orbital energy: -0.1717245282E+02 ( -0.35776E+00/electron) + hartree energy : 0.1167110227E+03 ( 0.24315E+01/electron) + exc-corr energy : -0.5060911807E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8887714207E+02 ( -0.42322E+01/ion) + + kinetic (planewave) : 0.1442649321E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3267828078E+03 ( -0.68080E+01/electron) + V_nl (planewave) : -0.2614114546E+01 ( -0.54461E-01/electron) + V_Coul (planewave) : 0.2334220455E+03 ( 0.48630E+01/electron) + V_xc. (planewave) : -0.6546250807E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119034145E+01 + + orbital energies: + 0.1427640E+00 ( 3.885eV) + 0.1226836E+00 ( 3.338eV) + 0.1185463E+00 ( 3.226eV) + 0.1043897E+00 ( 2.841eV) + 0.1010374E+00 ( 2.749eV) + 0.9344084E-01 ( 2.543eV) + 0.8914582E-01 ( 2.426eV) + 0.8278122E-01 ( 2.253eV) + 0.7542187E-01 ( 2.052eV) + 0.6880264E-01 ( 1.872eV) + 0.5443965E-01 ( 1.481eV) + 0.3901148E-01 ( 1.062eV) + 0.3693983E-01 ( 1.005eV) + 0.3433810E-01 ( 0.934eV) + 0.1642273E-01 ( 0.447eV) + 0.1112987E-01 ( 0.303eV) + 0.1634189E-02 ( 0.044eV) + -0.1457533E-01 ( -0.397eV) + -0.1687869E-01 ( -0.459eV) + -0.3034492E-01 ( -0.826eV) + -0.6375871E-01 ( -1.735eV) + -0.6824438E-01 ( -1.857eV) + -0.7244412E-01 ( -1.971eV) + -0.9132441E-01 ( -2.485eV) + -0.9422220E-01 ( -2.564eV) + -0.9718536E-01 ( -2.645eV) + -0.1160747E+00 ( -3.159eV) + -0.1215831E+00 ( -3.308eV) + -0.1341530E+00 ( -3.651eV) + -0.1390994E+00 ( -3.785eV) + -0.1443754E+00 ( -3.929eV) + -0.1482167E+00 ( -4.033eV) + -0.1674609E+00 ( -4.557eV) + -0.1868361E+00 ( -5.084eV) + -0.2557378E+00 ( -6.959eV) + -0.2636479E+00 ( -7.174eV) + -0.5423793E+00 ( -14.759eV) + -0.5453050E+00 ( -14.839eV) + -0.5481433E+00 ( -14.916eV) + -0.5558046E+00 ( -15.124eV) + -0.6007668E+00 ( -16.348eV) + -0.6053896E+00 ( -16.474eV) + -0.6450941E+00 ( -17.554eV) + -0.6506031E+00 ( -17.704eV) + -0.6685051E+00 ( -18.191eV) + -0.6732241E+00 ( -18.320eV) + -0.7564959E+00 ( -20.585eV) + -0.7612816E+00 ( -20.716eV) + + Total PSPW energy : -0.2079072276E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0713, 0.1570, 0.2660 ) au +|mu| = 0.3170 au, 0.8056 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0713, 0.1570, 0.2660 ) au +|mu| = 0.3170 au, 0.8056 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548431E+01 + main loop : 0.106620E+03 + epilogue : 0.613670E-01 + total : 0.112166E+03 + cputime/step: 0.402341E+00 ( 265 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.577357E+00 0.217871E-02 + dot products : 0.337543E+02 0.127375E+00 + geodesic : 0.216419E+02 0.816674E-01 + ffm_dgemm : 0.592703E+01 0.223662E-01 + fmf_dgemm : 0.151194E+02 0.570543E-01 + m_diagonalize : 0.132488E+00 0.499955E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173482E+01 0.654651E-02 + local pseudopotentials : 0.126195E-02 0.476207E-05 + non-local pseudopotentials : 0.370050E+02 0.139642E+00 + hartree potentials : 0.618863E-01 0.233533E-03 + ion-ion interaction : 0.353219E+01 0.133290E-01 + structure factors : 0.740609E+00 0.279475E-02 + phase factors : 0.810623E-04 0.305896E-06 + masking and packing : 0.287861E+01 0.108627E-01 + queue fft : 0.273302E+02 0.103133E+00 + queue fft (serial) : 0.144717E+02 0.546103E-01 + queue fft (message passing): 0.112260E+02 0.423623E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:54:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:54:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.633 1.782 > + a2=< -0.341 14.029 0.229 > + a3=< -1.441 0.152 14.993 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.063 + alpha= 88.357 beta= 82.933 gamma= 95.595 + omega= 1706.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55221728 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:54:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079159823E+03 -0.90763E-06 0.49415E-04 + 20 -0.2079159879E+03 -0.34865E-06 0.14934E-05 + 30 -0.2079159896E+03 -0.87753E-07 0.31566E-06 + 40 -0.2079159902E+03 -0.39103E-07 0.74994E-07 + 50 -0.2079159905E+03 -0.15785E-07 0.42782E-07 + 60 -0.2079159905E+03 -0.43354E-08 0.12234E-07 + 70 -0.2079159906E+03 -0.96129E-09 0.21363E-08 + 80 -0.2079159906E+03 -0.86648E-09 0.12388E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:55:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079159906E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719161532E+02 ( -0.35816E+00/electron) + hartree energy : 0.1167366049E+03 ( 0.24320E+01/electron) + exc-corr energy : -0.5060454710E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884000255E+02 ( -0.42305E+01/ion) + + kinetic (planewave) : 0.1442565326E+03 ( 0.30053E+01/electron) + V_local (planewave) : -0.3268401440E+03 ( -0.68092E+01/electron) + V_nl (planewave) : -0.2624434396E+01 ( -0.54676E-01/electron) + V_Coul (planewave) : 0.2334732098E+03 ( 0.48640E+01/electron) + V_xc. (planewave) : -0.6545677930E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119173912E+01 + + orbital energies: + 0.1420685E+00 ( 3.866eV) + 0.1223490E+00 ( 3.329eV) + 0.1183503E+00 ( 3.221eV) + 0.1042063E+00 ( 2.836eV) + 0.1007637E+00 ( 2.742eV) + 0.9290747E-01 ( 2.528eV) + 0.8869939E-01 ( 2.414eV) + 0.8247702E-01 ( 2.244eV) + 0.7519980E-01 ( 2.046eV) + 0.6840649E-01 ( 1.861eV) + 0.5433150E-01 ( 1.478eV) + 0.3868166E-01 ( 1.053eV) + 0.3668602E-01 ( 0.998eV) + 0.3414357E-01 ( 0.929eV) + 0.1611049E-01 ( 0.438eV) + 0.1089065E-01 ( 0.296eV) + 0.1393846E-02 ( 0.038eV) + -0.1482765E-01 ( -0.403eV) + -0.1718452E-01 ( -0.468eV) + -0.3056410E-01 ( -0.832eV) + -0.6411476E-01 ( -1.745eV) + -0.6841769E-01 ( -1.862eV) + -0.7239787E-01 ( -1.970eV) + -0.9129644E-01 ( -2.484eV) + -0.9446019E-01 ( -2.570eV) + -0.9715468E-01 ( -2.644eV) + -0.1161154E+00 ( -3.160eV) + -0.1216946E+00 ( -3.312eV) + -0.1341987E+00 ( -3.652eV) + -0.1393480E+00 ( -3.792eV) + -0.1443894E+00 ( -3.929eV) + -0.1484201E+00 ( -4.039eV) + -0.1675535E+00 ( -4.559eV) + -0.1869276E+00 ( -5.087eV) + -0.2561757E+00 ( -6.971eV) + -0.2639929E+00 ( -7.184eV) + -0.5425871E+00 ( -14.765eV) + -0.5455332E+00 ( -14.845eV) + -0.5484622E+00 ( -14.925eV) + -0.5560269E+00 ( -15.130eV) + -0.6006584E+00 ( -16.345eV) + -0.6052809E+00 ( -16.471eV) + -0.6449885E+00 ( -17.551eV) + -0.6504173E+00 ( -17.699eV) + -0.6686170E+00 ( -18.194eV) + -0.6732901E+00 ( -18.321eV) + -0.7568357E+00 ( -20.595eV) + -0.7615423E+00 ( -20.723eV) + + Total PSPW energy : -0.2079159906E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1561, 0.2630 ) au +|mu| = 0.3142 au, 0.7987 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1561, 0.2630 ) au +|mu| = 0.3142 au, 0.7987 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544143E+01 + main loop : 0.648857E+02 + epilogue : 0.589950E-01 + total : 0.703861E+02 + cputime/step: 0.390878E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.364907E+00 0.219823E-02 + dot products : 0.201437E+02 0.121348E+00 + geodesic : 0.120427E+02 0.725463E-01 + ffm_dgemm : 0.363846E+01 0.219184E-01 + fmf_dgemm : 0.901217E+01 0.542902E-01 + m_diagonalize : 0.817990E-01 0.492765E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108661E+01 0.654582E-02 + local pseudopotentials : 0.128388E-02 0.773424E-05 + non-local pseudopotentials : 0.226886E+02 0.136678E+00 + hartree potentials : 0.377641E-01 0.227494E-03 + ion-ion interaction : 0.235390E+01 0.141801E-01 + structure factors : 0.475016E+00 0.286154E-02 + phase factors : 0.872612E-04 0.525670E-06 + masking and packing : 0.177816E+01 0.107118E-01 + queue fft : 0.170481E+02 0.102700E+00 + queue fft (serial) : 0.907327E+01 0.546582E-01 + queue fft (message passing): 0.699513E+01 0.421393E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:55:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:55:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996104473924 48.00000000000000 3.8955260755813015E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.962 -0.633 1.782 > + a2=< -0.339 14.029 0.227 > + a3=< -1.441 0.150 14.993 > + reciprocal: b1=< 0.774 0.017 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.184 b= 14.035 c= 15.063 + alpha= 88.377 beta= 82.941 gamma= 95.583 + omega= 1707.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3939 waves 3939 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3939 waves 3939 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55274426 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:55:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079160115E+03 -0.41025E-06 0.20207E-04 + 20 -0.2079160134E+03 -0.87620E-07 0.50389E-06 + 30 -0.2079160138E+03 -0.13892E-07 0.91160E-07 + 40 -0.2079160139E+03 -0.36965E-08 0.14037E-07 + 50 -0.2079160139E+03 -0.15848E-08 0.25937E-08 + 60 -0.2079160139E+03 -0.98591E-09 0.64544E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:56:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079160139E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1720834434E+02 ( -0.35851E+00/electron) + hartree energy : 0.1167434029E+03 ( 0.24322E+01/electron) + exc-corr energy : -0.5059997560E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8881522183E+02 ( -0.42293E+01/ion) + + kinetic (planewave) : 0.1442354139E+03 ( 0.30049E+01/electron) + V_local (planewave) : -0.3268567876E+03 ( -0.68095E+01/electron) + V_nl (planewave) : -0.2622845673E+01 ( -0.54643E-01/electron) + V_Coul (planewave) : 0.2334868058E+03 ( 0.48643E+01/electron) + V_xc. (planewave) : -0.6545093076E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119307345E+01 + + orbital energies: + 0.1416612E+00 ( 3.855eV) + 0.1221102E+00 ( 3.323eV) + 0.1181119E+00 ( 3.214eV) + 0.1042043E+00 ( 2.836eV) + 0.1005318E+00 ( 2.736eV) + 0.9260323E-01 ( 2.520eV) + 0.8839602E-01 ( 2.405eV) + 0.8219688E-01 ( 2.237eV) + 0.7509384E-01 ( 2.043eV) + 0.6826564E-01 ( 1.858eV) + 0.5444484E-01 ( 1.482eV) + 0.3845295E-01 ( 1.046eV) + 0.3652997E-01 ( 0.994eV) + 0.3387152E-01 ( 0.922eV) + 0.1603551E-01 ( 0.436eV) + 0.1082557E-01 ( 0.295eV) + 0.1371926E-02 ( 0.037eV) + -0.1493638E-01 ( -0.406eV) + -0.1747949E-01 ( -0.476eV) + -0.3080626E-01 ( -0.838eV) + -0.6436353E-01 ( -1.751eV) + -0.6864882E-01 ( -1.868eV) + -0.7248720E-01 ( -1.972eV) + -0.9131405E-01 ( -2.485eV) + -0.9466464E-01 ( -2.576eV) + -0.9722617E-01 ( -2.646eV) + -0.1161510E+00 ( -3.161eV) + -0.1217567E+00 ( -3.313eV) + -0.1343540E+00 ( -3.656eV) + -0.1396879E+00 ( -3.801eV) + -0.1445960E+00 ( -3.935eV) + -0.1486971E+00 ( -4.046eV) + -0.1677032E+00 ( -4.563eV) + -0.1870731E+00 ( -5.091eV) + -0.2563837E+00 ( -6.977eV) + -0.2641815E+00 ( -7.189eV) + -0.5427840E+00 ( -14.770eV) + -0.5457488E+00 ( -14.851eV) + -0.5487613E+00 ( -14.933eV) + -0.5562823E+00 ( -15.137eV) + -0.6006927E+00 ( -16.346eV) + -0.6053171E+00 ( -16.472eV) + -0.6451463E+00 ( -17.555eV) + -0.6505476E+00 ( -17.702eV) + -0.6688417E+00 ( -18.200eV) + -0.6734825E+00 ( -18.327eV) + -0.7570485E+00 ( -20.600eV) + -0.7617157E+00 ( -20.728eV) + + Total PSPW energy : -0.2079160139E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0721, 0.1553, 0.2609 ) au +|mu| = 0.3121 au, 0.7932 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0721, 0.1553, 0.2609 ) au +|mu| = 0.3121 au, 0.7932 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548398E+01 + main loop : 0.533571E+02 + epilogue : 0.601258E-01 + total : 0.589013E+02 + cputime/step: 0.407306E+00 ( 131 evalulations, 56 linesearches) + + +Time spent doing total step + FFTs : 0.290301E+00 0.221604E-02 + dot products : 0.161537E+02 0.123311E+00 + geodesic : 0.948799E+01 0.724274E-01 + ffm_dgemm : 0.297071E+01 0.226772E-01 + fmf_dgemm : 0.725291E+01 0.553657E-01 + m_diagonalize : 0.654848E-01 0.499884E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.860610E+00 0.656955E-02 + local pseudopotentials : 0.126505E-02 0.965686E-05 + non-local pseudopotentials : 0.184773E+02 0.141048E+00 + hartree potentials : 0.306327E-01 0.233838E-03 + ion-ion interaction : 0.177437E+01 0.135448E-01 + structure factors : 0.369604E+00 0.282141E-02 + phase factors : 0.810623E-04 0.618796E-06 + masking and packing : 0.143707E+01 0.109700E-01 + queue fft : 0.136037E+02 0.103845E+00 + queue fft (serial) : 0.718495E+01 0.548469E-01 + queue fft (message passing): 0.563258E+01 0.429968E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:56:11 2011 <<< +warning: line search wanted E= -207.917449 found E= -207.907228 Giving up search, set alpha= 0.01 + + -------- + Step 47 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.36116264 6.93967942 4.91382181 + 2 Si 14.0000 4.81418900 6.60778668 12.08965674 + 3 Si 14.0000 1.25243449 11.61493383 4.99335638 + 4 Si 14.0000 4.92291715 1.93253227 12.01012218 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25447098 11.52556294 16.07366112 + 7 Mg 12.0000 3.92088066 2.02190316 0.92981744 + 8 O 8.0000 1.13058574 11.59766793 2.30865574 + 9 O 8.0000 5.04476590 1.94979817 14.69482282 + 10 O 8.0000 5.15666566 8.93881613 3.08282639 + 11 O 8.0000 1.01868598 4.60864997 13.92065217 + 12 O 8.0000 1.23533044 6.92385613 2.23055081 + 13 O 8.0000 4.94002120 6.62360997 14.77292775 + 14 O 8.0000 -0.65974724 13.06897841 5.46671331 + 15 O 8.0000 6.83509888 0.47848770 11.53676525 + 16 O 8.0000 3.32552755 12.50270838 6.37371203 + 17 O 8.0000 2.84982409 1.04475772 10.62976653 + 18 O 8.0000 1.20247472 9.29709833 5.80947315 + 19 O 8.0000 4.97287692 4.25036777 11.19400541 + 20 H 1.0000 5.20087945 8.96102494 4.47775338 + 21 H 1.0000 0.97447219 4.58644116 12.52572518 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.957 -0.633 1.782 > + a2=< -0.341 14.029 0.229 > + a3=< -1.441 0.151 14.993 > + a= 8.179 b= 14.035 c= 15.063 + alpha= 88.362 beta= 82.935 gamma= 95.592 + omega= 1706.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:56:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99995558208800 48.00000000000001 4.4417912000938031E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.957 -0.633 1.782 > + a2=< -0.341 14.029 0.229 > + a3=< -1.441 0.151 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.179 b= 14.035 c= 15.063 + alpha= 88.362 beta= 82.935 gamma= 95.592 + omega= 1706.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55234913 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:56:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079174753E+03 -0.34553E-06 0.11123E-04 + 20 -0.2079174771E+03 -0.80610E-07 0.55984E-06 + 30 -0.2079174774E+03 -0.14158E-07 0.92364E-07 + 40 -0.2079174775E+03 -0.37564E-08 0.12881E-07 + 50 -0.2079174775E+03 -0.14074E-08 0.19450E-08 + 60 -0.2079174775E+03 -0.93694E-09 0.46903E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:57:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174775E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719547894E+02 ( -0.35824E+00/electron) + hartree energy : 0.1167401996E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060369415E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8883380894E+02 ( -0.42302E+01/ion) + + kinetic (planewave) : 0.1442555948E+03 ( 0.30053E+01/electron) + V_local (planewave) : -0.3268486563E+03 ( -0.68093E+01/electron) + V_nl (planewave) : -0.2627112522E+01 ( -0.54732E-01/electron) + V_Coul (planewave) : 0.2334803991E+03 ( 0.48642E+01/electron) + V_xc. (planewave) : -0.6545570406E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119201470E+01 + + orbital energies: + 0.1419892E+00 ( 3.864eV) + 0.1222932E+00 ( 3.328eV) + 0.1182575E+00 ( 3.218eV) + 0.1041385E+00 ( 2.834eV) + 0.1007125E+00 ( 2.741eV) + 0.9284344E-01 ( 2.526eV) + 0.8861845E-01 ( 2.411eV) + 0.8239766E-01 ( 2.242eV) + 0.7513241E-01 ( 2.044eV) + 0.6833177E-01 ( 1.859eV) + 0.5431417E-01 ( 1.478eV) + 0.3862615E-01 ( 1.051eV) + 0.3664101E-01 ( 0.997eV) + 0.3402933E-01 ( 0.926eV) + 0.1608963E-01 ( 0.438eV) + 0.1087108E-01 ( 0.296eV) + 0.1392625E-02 ( 0.038eV) + -0.1484474E-01 ( -0.404eV) + -0.1723361E-01 ( -0.469eV) + -0.3062578E-01 ( -0.833eV) + -0.6412502E-01 ( -1.745eV) + -0.6846693E-01 ( -1.863eV) + -0.7244333E-01 ( -1.971eV) + -0.9130911E-01 ( -2.485eV) + -0.9448395E-01 ( -2.571eV) + -0.9720136E-01 ( -2.645eV) + -0.1161352E+00 ( -3.160eV) + -0.1217259E+00 ( -3.312eV) + -0.1342010E+00 ( -3.652eV) + -0.1394364E+00 ( -3.794eV) + -0.1443938E+00 ( -3.929eV) + -0.1485134E+00 ( -4.041eV) + -0.1675762E+00 ( -4.560eV) + -0.1869448E+00 ( -5.087eV) + -0.2561968E+00 ( -6.972eV) + -0.2640147E+00 ( -7.184eV) + -0.5426305E+00 ( -14.766eV) + -0.5455835E+00 ( -14.846eV) + -0.5485244E+00 ( -14.926eV) + -0.5560966E+00 ( -15.132eV) + -0.6006538E+00 ( -16.345eV) + -0.6052817E+00 ( -16.471eV) + -0.6449787E+00 ( -17.551eV) + -0.6504183E+00 ( -17.699eV) + -0.6686380E+00 ( -18.195eV) + -0.6733128E+00 ( -18.322eV) + -0.7568582E+00 ( -20.595eV) + -0.7615696E+00 ( -20.724eV) + + Total PSPW energy : -0.2079174775E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0722, 0.1559, 0.2631 ) au +|mu| = 0.3143 au, 0.7988 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0722, 0.1559, 0.2631 ) au +|mu| = 0.3143 au, 0.7988 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10018 0.05633 -0.00460 ) + ( 0.07748 0.00375 -0.07693 ) + ( 0.01445 -0.07179 0.01179 ) + =================================================== + |S| = 0.17512E+00 + pressure = 0.386E-01 au + = 0.113E+02 Mbar + = 0.113E+04 GPa + = 0.112E+08 atm + + + dE/da = 0.09462 + dE/db = 0.00121 + dE/dc = 0.01140 + dE/dalpha = 1.16708 + dE/dbeta = 0.07864 + dE/dgamma = -0.69745 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554045E+01 + main loop : 0.601206E+02 + epilogue : 0.615940E-01 + total : 0.657226E+02 + cputime/step: 0.458936E+00 ( 131 evalulations, 55 linesearches) + + +Time spent doing total step + FFTs : 0.339647E+00 0.259273E-02 + dot products : 0.169085E+02 0.129073E+00 + geodesic : 0.952601E+01 0.727177E-01 + ffm_dgemm : 0.287679E+01 0.219602E-01 + fmf_dgemm : 0.749710E+01 0.572298E-01 + m_diagonalize : 0.640907E-01 0.489242E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.862497E+00 0.658395E-02 + local pseudopotentials : 0.937176E-02 0.715401E-04 + non-local pseudopotentials : 0.198448E+02 0.151487E+00 + hartree potentials : 0.299098E-01 0.228319E-03 + ion-ion interaction : 0.272126E+01 0.207730E-01 + structure factors : 0.409851E+00 0.312863E-02 + phase factors : 0.798702E-04 0.609696E-06 + masking and packing : 0.141604E+01 0.108095E-01 + queue fft : 0.133346E+02 0.101790E+00 + queue fft (serial) : 0.715385E+01 0.546096E-01 + queue fft (message passing): 0.537097E+01 0.409998E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:57:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 47 -207.91747754 -1.2D-03 0.10018 0.02064 0.00022 0.00154 10141.0 + ok ok + + Forcing step in negative mode 1 eval=-1.3D+01 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.3D+00 grad= 3.3D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-4.6D-01 grad=-7.8D-02 step= 9.0D-02 + Limiting step in negative mode 4 eval=-1.9D-01 grad= 5.5D-02 step=-9.0D-02 + Restricting large step in mode 5 eval= 5.3D-02 step=-1.9D+00 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:57:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99887036456690 48.00000000000001 1.1296354330951885E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.855 -0.636 1.781 > + a2=< -0.372 14.026 0.280 > + a3=< -1.441 0.183 14.976 > + reciprocal: b1=< 0.784 0.019 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.094 -0.011 0.411 > + lattice: a= 8.080 b= 14.033 c= 15.046 + alpha= 88.021 beta= 82.803 gamma= 95.745 + omega= 1682.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3876 waves 3876 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3876 waves 3876 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54368894 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:57:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078523962E+03 -0.45741E-04 0.41900E-02 + 20 -0.2078526320E+03 -0.12911E-04 0.79155E-04 + 30 -0.2078526821E+03 -0.19066E-05 0.12864E-04 + 40 -0.2078526938E+03 -0.82471E-06 0.16152E-05 + 50 -0.2078526993E+03 -0.39362E-06 0.85300E-06 + 60 -0.2078527021E+03 -0.20967E-06 0.32241E-06 + 70 -0.2078527035E+03 -0.10166E-06 0.14524E-06 + 80 -0.2078527042E+03 -0.47364E-07 0.57420E-07 + 90 -0.2078527046E+03 -0.25947E-07 0.40956E-07 + 100 -0.2078527047E+03 -0.97921E-08 0.13805E-07 + 110 -0.2078527048E+03 -0.24740E-08 0.38431E-08 + 120 -0.2078527048E+03 -0.90147E-09 0.35316E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 09:59:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078527048E+03 ( -0.98977E+01/ion) + total orbital energy: -0.1691427135E+02 ( -0.35238E+00/electron) + hartree energy : 0.1165517324E+03 ( 0.24282E+01/electron) + exc-corr energy : -0.5067157447E+02 ( -0.10557E+01/electron) + ion-ion energy : -0.8925710041E+02 ( -0.42503E+01/ion) + + kinetic (planewave) : 0.1444886395E+03 ( 0.30102E+01/electron) + V_local (planewave) : -0.3263908415E+03 ( -0.67998E+01/electron) + V_nl (planewave) : -0.2573560345E+01 ( -0.53616E-01/electron) + V_Coul (planewave) : 0.2331034649E+03 ( 0.48563E+01/electron) + V_xc. (planewave) : -0.6554197387E+02 ( -0.13655E+01/electron) + Virial Coefficient : -0.1117062984E+01 + + orbital energies: + 0.1485575E+00 ( 4.042eV) + 0.1277326E+00 ( 3.476eV) + 0.1233981E+00 ( 3.358eV) + 0.1064278E+00 ( 2.896eV) + 0.1042293E+00 ( 2.836eV) + 0.9811340E-01 ( 2.670eV) + 0.9392879E-01 ( 2.556eV) + 0.8579312E-01 ( 2.335eV) + 0.7790124E-01 ( 2.120eV) + 0.7170342E-01 ( 1.951eV) + 0.5555107E-01 ( 1.512eV) + 0.4312352E-01 ( 1.173eV) + 0.3937595E-01 ( 1.071eV) + 0.3712395E-01 ( 1.010eV) + 0.1788970E-01 ( 0.487eV) + 0.1276357E-01 ( 0.347eV) + 0.3087641E-02 ( 0.084eV) + -0.1142714E-01 ( -0.311eV) + -0.1368654E-01 ( -0.372eV) + -0.2594061E-01 ( -0.706eV) + -0.6075745E-01 ( -1.653eV) + -0.6543322E-01 ( -1.781eV) + -0.7167256E-01 ( -1.950eV) + -0.9048081E-01 ( -2.462eV) + -0.9175745E-01 ( -2.497eV) + -0.9688776E-01 ( -2.636eV) + -0.1153146E+00 ( -3.138eV) + -0.1196705E+00 ( -3.256eV) + -0.1311900E+00 ( -3.570eV) + -0.1358559E+00 ( -3.697eV) + -0.1416466E+00 ( -3.854eV) + -0.1450943E+00 ( -3.948eV) + -0.1649643E+00 ( -4.489eV) + -0.1844933E+00 ( -5.020eV) + -0.2515764E+00 ( -6.846eV) + -0.2596367E+00 ( -7.065eV) + -0.5396078E+00 ( -14.684eV) + -0.5426792E+00 ( -14.767eV) + -0.5450968E+00 ( -14.833eV) + -0.5511971E+00 ( -14.999eV) + -0.6012938E+00 ( -16.362eV) + -0.6058340E+00 ( -16.486eV) + -0.6433753E+00 ( -17.507eV) + -0.6488489E+00 ( -17.656eV) + -0.6658841E+00 ( -18.120eV) + -0.6706349E+00 ( -18.249eV) + -0.7535955E+00 ( -20.507eV) + -0.7583030E+00 ( -20.635eV) + + Total PSPW energy : -0.2078527048E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0017, -0.0028 ) +spin down ( -0.0007, -0.0017, -0.0028 ) + total ( -0.0007, -0.0017, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0693, 0.1593, 0.2686 ) au +|mu| = 0.3199 au, 0.8130 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0693, 0.1593, 0.2686 ) au +|mu| = 0.3199 au, 0.8130 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553213E+01 + main loop : 0.105405E+03 + epilogue : 0.595579E-01 + total : 0.110997E+03 + cputime/step: 0.402310E+00 ( 262 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.578209E+00 0.220691E-02 + dot products : 0.341234E+02 0.130242E+00 + geodesic : 0.210728E+02 0.804306E-01 + ffm_dgemm : 0.595653E+01 0.227348E-01 + fmf_dgemm : 0.144365E+02 0.551010E-01 + m_diagonalize : 0.134762E+00 0.514358E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172498E+01 0.658388E-02 + local pseudopotentials : 0.127101E-02 0.485118E-05 + non-local pseudopotentials : 0.365451E+02 0.139485E+00 + hartree potentials : 0.608728E-01 0.232339E-03 + ion-ion interaction : 0.355098E+01 0.135534E-01 + structure factors : 0.721119E+00 0.275236E-02 + phase factors : 0.810623E-04 0.309398E-06 + masking and packing : 0.279925E+01 0.106841E-01 + queue fft : 0.270768E+02 0.103347E+00 + queue fft (serial) : 0.144162E+02 0.550237E-01 + queue fft (message passing): 0.110757E+02 0.422738E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 09:59:07 2011 <<< + Line search: + step= 0.35 grad=-5.3D-02 hess= 6.9D-01 energy= -207.852705 mode=bracket + new step= 0.04 predicted energy= -207.918514 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 09:59:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998046572070 47.99999999999998 1.9534279303456970E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.946 -0.633 1.782 > + a2=< -0.344 14.029 0.234 > + a3=< -1.441 0.155 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.168 b= 14.035 c= 15.061 + alpha= 88.324 beta= 82.921 gamma= 95.609 + omega= 1703.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55139835 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 09:59:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079070660E+03 -0.38258E-04 0.35895E-02 + 20 -0.2079072508E+03 -0.10343E-04 0.59634E-04 + 30 -0.2079072908E+03 -0.14989E-05 0.11336E-04 + 40 -0.2079072994E+03 -0.61255E-06 0.11062E-05 + 50 -0.2079073036E+03 -0.29886E-06 0.54968E-06 + 60 -0.2079073057E+03 -0.16526E-06 0.24317E-06 + 70 -0.2079073069E+03 -0.86240E-07 0.11643E-06 + 80 -0.2079073075E+03 -0.39928E-07 0.42148E-07 + 90 -0.2079073078E+03 -0.18215E-07 0.33283E-07 + 100 -0.2079073079E+03 -0.83752E-08 0.12994E-07 + 110 -0.2079073080E+03 -0.21691E-08 0.31052E-08 + 120 -0.2079073080E+03 -0.94543E-09 0.19704E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:01:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079073080E+03 ( -0.99003E+01/ion) + total orbital energy: -0.1716954301E+02 ( -0.35770E+00/electron) + hartree energy : 0.1167102397E+03 ( 0.24315E+01/electron) + exc-corr energy : -0.5061009457E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8888120170E+02 ( -0.42324E+01/ion) + + kinetic (planewave) : 0.1442702803E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3267813400E+03 ( -0.68079E+01/electron) + V_nl (planewave) : -0.2615191727E+01 ( -0.54483E-01/electron) + V_Coul (planewave) : 0.2334204794E+03 ( 0.48629E+01/electron) + V_xc. (planewave) : -0.6546377102E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119009563E+01 + + orbital energies: + 0.1428144E+00 ( 3.886eV) + 0.1227198E+00 ( 3.339eV) + 0.1185823E+00 ( 3.227eV) + 0.1044263E+00 ( 2.842eV) + 0.1010695E+00 ( 2.750eV) + 0.9348680E-01 ( 2.544eV) + 0.8918444E-01 ( 2.427eV) + 0.8281693E-01 ( 2.254eV) + 0.7544980E-01 ( 2.053eV) + 0.6884051E-01 ( 1.873eV) + 0.5446603E-01 ( 1.482eV) + 0.3904971E-01 ( 1.063eV) + 0.3696514E-01 ( 1.006eV) + 0.3436313E-01 ( 0.935eV) + 0.1644985E-01 ( 0.448eV) + 0.1115805E-01 ( 0.304eV) + 0.1658794E-02 ( 0.045eV) + -0.1454626E-01 ( -0.396eV) + -0.1684174E-01 ( -0.458eV) + -0.3031075E-01 ( -0.825eV) + -0.6372880E-01 ( -1.734eV) + -0.6821989E-01 ( -1.856eV) + -0.7242906E-01 ( -1.971eV) + -0.9130978E-01 ( -2.485eV) + -0.9419227E-01 ( -2.563eV) + -0.9717563E-01 ( -2.644eV) + -0.1160519E+00 ( -3.158eV) + -0.1215601E+00 ( -3.308eV) + -0.1341261E+00 ( -3.650eV) + -0.1390736E+00 ( -3.784eV) + -0.1443522E+00 ( -3.928eV) + -0.1481927E+00 ( -4.033eV) + -0.1674351E+00 ( -4.556eV) + -0.1868115E+00 ( -5.083eV) + -0.2556901E+00 ( -6.958eV) + -0.2636060E+00 ( -7.173eV) + -0.5423390E+00 ( -14.758eV) + -0.5452654E+00 ( -14.838eV) + -0.5481035E+00 ( -14.915eV) + -0.5557710E+00 ( -15.123eV) + -0.6007432E+00 ( -16.347eV) + -0.6053672E+00 ( -16.473eV) + -0.6450742E+00 ( -17.553eV) + -0.6505839E+00 ( -17.703eV) + -0.6684758E+00 ( -18.190eV) + -0.6731971E+00 ( -18.319eV) + -0.7564554E+00 ( -20.584eV) + -0.7612438E+00 ( -20.715eV) + + Total PSPW energy : -0.2079073080E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0713, 0.1571, 0.2662 ) au +|mu| = 0.3172 au, 0.8062 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0713, 0.1571, 0.2662 ) au +|mu| = 0.3172 au, 0.8062 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553022E+01 + main loop : 0.110347E+03 + epilogue : 0.634561E-01 + total : 0.115941E+03 + cputime/step: 0.416404E+00 ( 265 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.583563E+00 0.220213E-02 + dot products : 0.347704E+02 0.131209E+00 + geodesic : 0.221413E+02 0.835521E-01 + ffm_dgemm : 0.634264E+01 0.239345E-01 + fmf_dgemm : 0.152489E+02 0.575429E-01 + m_diagonalize : 0.134172E+00 0.506308E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174541E+01 0.658644E-02 + local pseudopotentials : 0.126505E-02 0.477377E-05 + non-local pseudopotentials : 0.382053E+02 0.144171E+00 + hartree potentials : 0.628798E-01 0.237282E-03 + ion-ion interaction : 0.355316E+01 0.134081E-01 + structure factors : 0.753273E+00 0.284254E-02 + phase factors : 0.839233E-04 0.316692E-06 + masking and packing : 0.310120E+01 0.117027E-01 + queue fft : 0.286959E+02 0.108287E+00 + queue fft (serial) : 0.147802E+02 0.557744E-01 + queue fft (message passing): 0.122146E+02 0.460929E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:01:03 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:01:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.955 -0.633 1.782 > + a2=< -0.342 14.029 0.230 > + a3=< -1.441 0.152 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.176 b= 14.035 c= 15.062 + alpha= 88.353 beta= 82.931 gamma= 95.596 + omega= 1705.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55211178 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:01:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079162172E+03 -0.84086E-06 0.44395E-04 + 20 -0.2079162224E+03 -0.32711E-06 0.14081E-05 + 30 -0.2079162241E+03 -0.83992E-07 0.28760E-06 + 40 -0.2079162247E+03 -0.37739E-07 0.71668E-07 + 50 -0.2079162249E+03 -0.15044E-07 0.40937E-07 + 60 -0.2079162250E+03 -0.40482E-08 0.11459E-07 + 70 -0.2079162250E+03 -0.87834E-09 0.18423E-08 + 80 -0.2079162250E+03 -0.76670E-09 0.10752E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:02:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079162250E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718740043E+02 ( -0.35807E+00/electron) + hartree energy : 0.1167357313E+03 ( 0.24320E+01/electron) + exc-corr energy : -0.5060572731E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884566178E+02 ( -0.42307E+01/ion) + + kinetic (planewave) : 0.1442629296E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268378324E+03 ( -0.68091E+01/electron) + V_nl (planewave) : -0.2625664390E+01 ( -0.54701E-01/electron) + V_Coul (planewave) : 0.2334714627E+03 ( 0.48640E+01/electron) + V_xc. (planewave) : -0.6545829586E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119139411E+01 + + orbital energies: + 0.1421435E+00 ( 3.868eV) + 0.1224103E+00 ( 3.331eV) + 0.1184083E+00 ( 3.222eV) + 0.1042505E+00 ( 2.837eV) + 0.1008120E+00 ( 2.743eV) + 0.9297569E-01 ( 2.530eV) + 0.8876056E-01 ( 2.415eV) + 0.8252668E-01 ( 2.246eV) + 0.7524230E-01 ( 2.047eV) + 0.6846096E-01 ( 1.863eV) + 0.5435977E-01 ( 1.479eV) + 0.3873871E-01 ( 1.054eV) + 0.3671820E-01 ( 0.999eV) + 0.3418934E-01 ( 0.930eV) + 0.1613862E-01 ( 0.439eV) + 0.1092215E-01 ( 0.297eV) + 0.1422462E-02 ( 0.039eV) + -0.1478985E-01 ( -0.402eV) + -0.1712848E-01 ( -0.466eV) + -0.3050596E-01 ( -0.830eV) + -0.6407884E-01 ( -1.744eV) + -0.6837986E-01 ( -1.861eV) + -0.7239151E-01 ( -1.970eV) + -0.9128126E-01 ( -2.484eV) + -0.9442356E-01 ( -2.569eV) + -0.9714096E-01 ( -2.643eV) + -0.1160922E+00 ( -3.159eV) + -0.1216572E+00 ( -3.310eV) + -0.1341585E+00 ( -3.651eV) + -0.1393096E+00 ( -3.791eV) + -0.1443507E+00 ( -3.928eV) + -0.1483822E+00 ( -4.038eV) + -0.1675132E+00 ( -4.558eV) + -0.1868906E+00 ( -5.086eV) + -0.2561072E+00 ( -6.969eV) + -0.2639307E+00 ( -7.182eV) + -0.5425343E+00 ( -14.763eV) + -0.5454764E+00 ( -14.843eV) + -0.5483919E+00 ( -14.923eV) + -0.5559560E+00 ( -15.128eV) + -0.6006428E+00 ( -16.344eV) + -0.6052646E+00 ( -16.470eV) + -0.6449484E+00 ( -17.550eV) + -0.6503791E+00 ( -17.698eV) + -0.6685652E+00 ( -18.193eV) + -0.6732415E+00 ( -18.320eV) + -0.7567791E+00 ( -20.593eV) + -0.7614887E+00 ( -20.721eV) + + Total PSPW energy : -0.2079162250E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1562, 0.2633 ) au +|mu| = 0.3146 au, 0.7995 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1562, 0.2633 ) au +|mu| = 0.3146 au, 0.7995 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.546375E+01 + main loop : 0.660049E+02 + epilogue : 0.599000E-01 + total : 0.715286E+02 + cputime/step: 0.412531E+00 ( 160 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.356176E+00 0.222610E-02 + dot products : 0.205872E+02 0.128670E+00 + geodesic : 0.128163E+02 0.801022E-01 + ffm_dgemm : 0.388948E+01 0.243093E-01 + fmf_dgemm : 0.899597E+01 0.562248E-01 + m_diagonalize : 0.828815E-01 0.518009E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.105294E+01 0.658089E-02 + local pseudopotentials : 0.127101E-02 0.794381E-05 + non-local pseudopotentials : 0.226790E+02 0.141744E+00 + hartree potentials : 0.370605E-01 0.231628E-03 + ion-ion interaction : 0.236978E+01 0.148112E-01 + structure factors : 0.480607E+00 0.300380E-02 + phase factors : 0.798702E-04 0.499189E-06 + masking and packing : 0.185021E+01 0.115638E-01 + queue fft : 0.172423E+02 0.107765E+00 + queue fft (serial) : 0.892785E+01 0.557991E-01 + queue fft (message passing): 0.732653E+01 0.457908E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:02:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:02:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996103295331 47.99999999999997 3.8967046691595897E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.960 -0.633 1.782 > + a2=< -0.340 14.029 0.227 > + a3=< -1.441 0.151 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.182 b= 14.035 c= 15.063 + alpha= 88.372 beta= 82.939 gamma= 95.587 + omega= 1707.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55258625 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:02:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079157312E+03 -0.35140E-06 0.17534E-04 + 20 -0.2079157328E+03 -0.76190E-07 0.42059E-06 + 30 -0.2079157331E+03 -0.12797E-07 0.87878E-07 + 40 -0.2079157332E+03 -0.34208E-08 0.12197E-07 + 50 -0.2079157332E+03 -0.15263E-08 0.24068E-08 + 60 -0.2079157332E+03 -0.93883E-09 0.60943E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:03:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079157332E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1720350781E+02 ( -0.35841E+00/electron) + hartree energy : 0.1167415439E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060112801E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8882195301E+02 ( -0.42296E+01/ion) + + kinetic (planewave) : 0.1442402060E+03 ( 0.30050E+01/electron) + V_local (planewave) : -0.3268517856E+03 ( -0.68094E+01/electron) + V_nl (planewave) : -0.2622616470E+01 ( -0.54638E-01/electron) + V_Coul (planewave) : 0.2334830877E+03 ( 0.48642E+01/electron) + V_xc. (planewave) : -0.6545239950E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119269851E+01 + + orbital energies: + 0.1417585E+00 ( 3.857eV) + 0.1221890E+00 ( 3.325eV) + 0.1181820E+00 ( 3.216eV) + 0.1042294E+00 ( 2.836eV) + 0.1005797E+00 ( 2.737eV) + 0.9269879E-01 ( 2.522eV) + 0.8847242E-01 ( 2.407eV) + 0.8224504E-01 ( 2.238eV) + 0.7512938E-01 ( 2.044eV) + 0.6831799E-01 ( 1.859eV) + 0.5447242E-01 ( 1.482eV) + 0.3853072E-01 ( 1.048eV) + 0.3656412E-01 ( 0.995eV) + 0.3394426E-01 ( 0.924eV) + 0.1604934E-01 ( 0.437eV) + 0.1086860E-01 ( 0.296eV) + 0.1398536E-02 ( 0.038eV) + -0.1487910E-01 ( -0.405eV) + -0.1738480E-01 ( -0.473eV) + -0.3073044E-01 ( -0.836eV) + -0.6432497E-01 ( -1.750eV) + -0.6860307E-01 ( -1.867eV) + -0.7249667E-01 ( -1.973eV) + -0.9130664E-01 ( -2.485eV) + -0.9463216E-01 ( -2.575eV) + -0.9722164E-01 ( -2.646eV) + -0.1161384E+00 ( -3.160eV) + -0.1217101E+00 ( -3.312eV) + -0.1343000E+00 ( -3.655eV) + -0.1396444E+00 ( -3.800eV) + -0.1444927E+00 ( -3.932eV) + -0.1486424E+00 ( -4.045eV) + -0.1676584E+00 ( -4.562eV) + -0.1870320E+00 ( -5.089eV) + -0.2562975E+00 ( -6.974eV) + -0.2641125E+00 ( -7.187eV) + -0.5427437E+00 ( -14.769eV) + -0.5457018E+00 ( -14.849eV) + -0.5486731E+00 ( -14.930eV) + -0.5561933E+00 ( -15.135eV) + -0.6006999E+00 ( -16.346eV) + -0.6053275E+00 ( -16.472eV) + -0.6450880E+00 ( -17.554eV) + -0.6504971E+00 ( -17.701eV) + -0.6687770E+00 ( -18.198eV) + -0.6734306E+00 ( -18.325eV) + -0.7569820E+00 ( -20.599eV) + -0.7616621E+00 ( -20.726eV) + + Total PSPW energy : -0.2079157332E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1557, 0.2620 ) au +|mu| = 0.3132 au, 0.7961 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1557, 0.2620 ) au +|mu| = 0.3132 au, 0.7961 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552772E+01 + main loop : 0.535846E+02 + epilogue : 0.588720E-01 + total : 0.591712E+02 + cputime/step: 0.399885E+00 ( 134 evalulations, 56 linesearches) + + +Time spent doing total step + FFTs : 0.297107E+00 0.221721E-02 + dot products : 0.163585E+02 0.122078E+00 + geodesic : 0.983413E+01 0.733890E-01 + ffm_dgemm : 0.302666E+01 0.225870E-01 + fmf_dgemm : 0.766835E+01 0.572265E-01 + m_diagonalize : 0.650277E-01 0.485281E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.882621E+00 0.658672E-02 + local pseudopotentials : 0.126100E-02 0.941042E-05 + non-local pseudopotentials : 0.190437E+02 0.142117E+00 + hartree potentials : 0.307126E-01 0.229199E-03 + ion-ion interaction : 0.178058E+01 0.132879E-01 + structure factors : 0.383508E+00 0.286200E-02 + phase factors : 0.789165E-04 0.588929E-06 + masking and packing : 0.149632E+01 0.111666E-01 + queue fft : 0.140292E+02 0.104695E+00 + queue fft (serial) : 0.737528E+01 0.550394E-01 + queue fft (message passing): 0.580366E+01 0.433109E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:03:14 2011 <<< +warning: line search wanted E= -207.918514 found E= -207.907308 Giving up search, set alpha= 0.00 + + -------- + Step 48 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.36059362 6.93976974 4.91410988 + 2 Si 14.0000 4.81289706 6.60803508 12.08983317 + 3 Si 14.0000 1.25171869 11.61500798 4.99388377 + 4 Si 14.0000 4.92177200 1.93279684 12.01005928 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25339519 11.52593249 16.07401591 + 7 Mg 12.0000 3.92009549 2.02187233 0.92992714 + 8 O 8.0000 1.12993698 11.59766918 2.30922356 + 9 O 8.0000 5.04355370 1.95013563 14.69471950 + 10 O 8.0000 5.15538062 8.93880068 3.08326548 + 11 O 8.0000 1.01811007 4.60900413 13.92067757 + 12 O 8.0000 1.23482912 6.92387364 2.23087933 + 13 O 8.0000 4.93866157 6.62393117 14.77306372 + 14 O 8.0000 -0.66018160 13.06908300 5.46729856 + 15 O 8.0000 6.83367229 0.47872181 11.53664449 + 16 O 8.0000 3.32438818 12.50279164 6.37427419 + 17 O 8.0000 2.84910250 1.04501318 10.62966886 + 18 O 8.0000 1.20183593 9.29720550 5.80986800 + 19 O 8.0000 4.97165476 4.25059931 11.19407505 + 20 H 1.0000 5.19956252 8.96104755 4.47817204 + 21 H 1.0000 0.97392817 4.58675727 12.52577101 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.956 -0.633 1.782 > + a2=< -0.341 14.029 0.229 > + a3=< -1.441 0.152 14.993 > + a= 8.178 b= 14.035 c= 15.063 + alpha= 88.358 beta= 82.933 gamma= 95.594 + omega= 1706.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:03:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993417375111 48.00000000000000 6.5826248885514360E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.633 1.782 > + a2=< -0.341 14.029 0.229 > + a3=< -1.441 0.152 14.993 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.063 + alpha= 88.358 beta= 82.933 gamma= 95.594 + omega= 1706.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55223048 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:03:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079159635E+03 -0.28452E-06 0.10410E-04 + 20 -0.2079159648E+03 -0.62256E-07 0.33402E-06 + 30 -0.2079159650E+03 -0.10209E-07 0.69666E-07 + 40 -0.2079159651E+03 -0.22351E-08 0.84787E-08 + 50 -0.2079159651E+03 -0.94533E-09 0.75820E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:04:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079159651E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719181284E+02 ( -0.35816E+00/electron) + hartree energy : 0.1167366399E+03 ( 0.24320E+01/electron) + exc-corr energy : -0.5060451395E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8883973575E+02 ( -0.42305E+01/ion) + + kinetic (planewave) : 0.1442563593E+03 ( 0.30053E+01/electron) + V_local (planewave) : -0.3268403073E+03 ( -0.68092E+01/electron) + V_nl (planewave) : -0.2624407304E+01 ( -0.54675E-01/electron) + V_Coul (planewave) : 0.2334732797E+03 ( 0.48640E+01/electron) + V_xc. (planewave) : -0.6545673732E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119175424E+01 + + orbital energies: + 0.1420652E+00 ( 3.866eV) + 0.1223438E+00 ( 3.329eV) + 0.1183482E+00 ( 3.220eV) + 0.1042042E+00 ( 2.836eV) + 0.1007624E+00 ( 2.742eV) + 0.9290253E-01 ( 2.528eV) + 0.8869402E-01 ( 2.414eV) + 0.8247662E-01 ( 2.244eV) + 0.7519471E-01 ( 2.046eV) + 0.6840545E-01 ( 1.861eV) + 0.5433315E-01 ( 1.478eV) + 0.3867789E-01 ( 1.052eV) + 0.3668464E-01 ( 0.998eV) + 0.3413882E-01 ( 0.929eV) + 0.1610936E-01 ( 0.438eV) + 0.1089149E-01 ( 0.296eV) + 0.1392499E-02 ( 0.038eV) + -0.1482829E-01 ( -0.404eV) + -0.1718889E-01 ( -0.468eV) + -0.3057124E-01 ( -0.832eV) + -0.6411436E-01 ( -1.745eV) + -0.6841967E-01 ( -1.862eV) + -0.7239545E-01 ( -1.970eV) + -0.9129573E-01 ( -2.484eV) + -0.9445980E-01 ( -2.570eV) + -0.9715545E-01 ( -2.644eV) + -0.1161141E+00 ( -3.160eV) + -0.1216965E+00 ( -3.312eV) + -0.1341991E+00 ( -3.652eV) + -0.1393495E+00 ( -3.792eV) + -0.1443904E+00 ( -3.929eV) + -0.1484221E+00 ( -4.039eV) + -0.1675549E+00 ( -4.559eV) + -0.1869286E+00 ( -5.087eV) + -0.2561784E+00 ( -6.971eV) + -0.2639969E+00 ( -7.184eV) + -0.5425879E+00 ( -14.765eV) + -0.5455361E+00 ( -14.845eV) + -0.5484706E+00 ( -14.925eV) + -0.5560374E+00 ( -15.131eV) + -0.6006561E+00 ( -16.345eV) + -0.6052791E+00 ( -16.471eV) + -0.6449901E+00 ( -17.551eV) + -0.6504179E+00 ( -17.699eV) + -0.6686202E+00 ( -18.194eV) + -0.6732937E+00 ( -18.321eV) + -0.7568377E+00 ( -20.595eV) + -0.7615453E+00 ( -20.723eV) + + Total PSPW energy : -0.2079159651E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0725, 0.1562, 0.2631 ) au +|mu| = 0.3144 au, 0.7992 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0725, 0.1562, 0.2631 ) au +|mu| = 0.3144 au, 0.7992 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10122 0.05631 -0.00510 ) + ( 0.07737 0.00350 -0.07686 ) + ( 0.01374 -0.07176 0.01177 ) + =================================================== + |S| = 0.17557E+00 + pressure = 0.388E-01 au + = 0.114E+02 Mbar + = 0.114E+04 GPa + = 0.113E+08 atm + + + dE/da = 0.09548 + dE/db = 0.00096 + dE/dc = 0.01142 + dE/dalpha = 1.16665 + dE/dbeta = 0.08620 + dE/dgamma = -0.69709 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552393E+01 + main loop : 0.506322E+02 + epilogue : 0.578952E-01 + total : 0.562140E+02 + cputime/step: 0.468816E+00 ( 108 evalulations, 47 linesearches) + + +Time spent doing total step + FFTs : 0.290225E+00 0.268727E-02 + dot products : 0.141134E+02 0.130680E+00 + geodesic : 0.750267E+01 0.694692E-01 + ffm_dgemm : 0.246420E+01 0.228167E-01 + fmf_dgemm : 0.598457E+01 0.554127E-01 + m_diagonalize : 0.557609E-01 0.516304E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.711553E+00 0.658845E-02 + local pseudopotentials : 0.952601E-02 0.882038E-04 + non-local pseudopotentials : 0.162893E+02 0.150827E+00 + hartree potentials : 0.249622E-01 0.231131E-03 + ion-ion interaction : 0.242466E+01 0.224505E-01 + structure factors : 0.343851E+00 0.318381E-02 + phase factors : 0.791550E-04 0.732916E-06 + masking and packing : 0.118820E+01 0.110019E-01 + queue fft : 0.111439E+02 0.103184E+00 + queue fft (serial) : 0.594427E+01 0.550395E-01 + queue fft (message passing): 0.455997E+01 0.422220E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:04:10 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 48 -207.91596508 1.5D-03 0.10122 0.02069 0.00020 0.00142 10554.9 + ok ok + + Forcing step in negative mode 1 eval=-1.4D+01 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.5D+00 grad= 2.8D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-7.5D-01 grad= 9.4D-02 step=-9.0D-02 + Limiting step in negative mode 4 eval=-6.7D-01 grad=-8.4D-02 step= 9.0D-02 + Limiting step in negative mode 5 eval=-2.3D-01 grad= 5.1D-02 step=-9.0D-02 + Limiting step in negative mode 6 eval=-6.8D-02 grad=-7.7D-02 step= 9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:04:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99925234628788 48.00000000000000 7.4765371211782394E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.907 -0.638 1.780 > + a2=< -0.389 14.024 0.270 > + a3=< -1.441 0.193 14.969 > + reciprocal: b1=< 0.779 0.020 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.011 0.411 > + lattice: a= 8.130 b= 14.032 c= 15.039 + alpha= 88.014 beta= 82.890 gamma= 95.805 + omega= 1691.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3895 waves 3895 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3895 waves 3895 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54880850 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:04:16 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078737198E+03 -0.18933E-04 0.15113E-02 + 20 -0.2078738021E+03 -0.47709E-05 0.22315E-04 + 30 -0.2078738237E+03 -0.96410E-06 0.68321E-05 + 40 -0.2078738303E+03 -0.53248E-06 0.94288E-06 + 50 -0.2078738335E+03 -0.18726E-06 0.59401E-06 + 60 -0.2078738346E+03 -0.69176E-07 0.18448E-06 + 70 -0.2078738351E+03 -0.23874E-07 0.43968E-07 + 80 -0.2078738352E+03 -0.10529E-07 0.96131E-08 + 90 -0.2078738353E+03 -0.73938E-08 0.10735E-07 + 100 -0.2078738354E+03 -0.45395E-08 0.63259E-08 + 110 -0.2078738354E+03 -0.11212E-08 0.19511E-08 + 120 -0.2078738354E+03 -0.96161E-09 0.93795E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:05:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078738354E+03 ( -0.98988E+01/ion) + total orbital energy: -0.1703582730E+02 ( -0.35491E+00/electron) + hartree energy : 0.1164430652E+03 ( 0.24259E+01/electron) + exc-corr energy : -0.5064254800E+02 ( -0.10551E+01/electron) + ion-ion energy : -0.8925760627E+02 ( -0.42504E+01/ion) + + kinetic (planewave) : 0.1443702828E+03 ( 0.30077E+01/electron) + V_local (planewave) : -0.3261992685E+03 ( -0.67958E+01/electron) + V_nl (planewave) : -0.2587760500E+01 ( -0.53912E-01/electron) + V_Coul (planewave) : 0.2328861303E+03 ( 0.48518E+01/electron) + V_xc. (planewave) : -0.6550521135E+02 ( -0.13647E+01/electron) + Virial Coefficient : -0.1118000928E+01 + + orbital energies: + 0.1461412E+00 ( 3.977eV) + 0.1254639E+00 ( 3.414eV) + 0.1210758E+00 ( 3.295eV) + 0.1054523E+00 ( 2.870eV) + 0.1028838E+00 ( 2.800eV) + 0.9584170E-01 ( 2.608eV) + 0.9196570E-01 ( 2.503eV) + 0.8454825E-01 ( 2.301eV) + 0.7679396E-01 ( 2.090eV) + 0.7052897E-01 ( 1.919eV) + 0.5493160E-01 ( 1.495eV) + 0.4091779E-01 ( 1.113eV) + 0.3815173E-01 ( 1.038eV) + 0.3610002E-01 ( 0.982eV) + 0.1732377E-01 ( 0.471eV) + 0.1205429E-01 ( 0.328eV) + 0.2684053E-02 ( 0.073eV) + -0.1296052E-01 ( -0.353eV) + -0.1488050E-01 ( -0.405eV) + -0.2792040E-01 ( -0.760eV) + -0.6217097E-01 ( -1.692eV) + -0.6662562E-01 ( -1.813eV) + -0.7187635E-01 ( -1.956eV) + -0.9099574E-01 ( -2.476eV) + -0.9279680E-01 ( -2.525eV) + -0.9696672E-01 ( -2.639eV) + -0.1155467E+00 ( -3.144eV) + -0.1206331E+00 ( -3.283eV) + -0.1326933E+00 ( -3.611eV) + -0.1374511E+00 ( -3.740eV) + -0.1431649E+00 ( -3.896eV) + -0.1467674E+00 ( -3.994eV) + -0.1663619E+00 ( -4.527eV) + -0.1857769E+00 ( -5.055eV) + -0.2535457E+00 ( -6.899eV) + -0.2615749E+00 ( -7.118eV) + -0.5410428E+00 ( -14.723eV) + -0.5438772E+00 ( -14.800eV) + -0.5463321E+00 ( -14.867eV) + -0.5535475E+00 ( -15.063eV) + -0.6008099E+00 ( -16.349eV) + -0.6053874E+00 ( -16.474eV) + -0.6446249E+00 ( -17.541eV) + -0.6501534E+00 ( -17.692eV) + -0.6672751E+00 ( -18.158eV) + -0.6720465E+00 ( -18.287eV) + -0.7551108E+00 ( -20.548eV) + -0.7598552E+00 ( -20.677eV) + + Total PSPW energy : -0.2078738354E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0667, 0.1555, 0.2652 ) au +|mu| = 0.3146 au, 0.7995 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0667, 0.1555, 0.2652 ) au +|mu| = 0.3146 au, 0.7995 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552803E+01 + main loop : 0.102694E+03 + epilogue : 0.592060E-01 + total : 0.108281E+03 + cputime/step: 0.399588E+00 ( 257 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.566899E+00 0.220583E-02 + dot products : 0.322262E+02 0.125394E+00 + geodesic : 0.202210E+02 0.786809E-01 + ffm_dgemm : 0.570394E+01 0.221943E-01 + fmf_dgemm : 0.144812E+02 0.563472E-01 + m_diagonalize : 0.127921E+00 0.497747E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.169247E+01 0.658550E-02 + local pseudopotentials : 0.128317E-02 0.499287E-05 + non-local pseudopotentials : 0.356454E+02 0.138698E+00 + hartree potentials : 0.600152E-01 0.233522E-03 + ion-ion interaction : 0.355219E+01 0.138218E-01 + structure factors : 0.712489E+00 0.277233E-02 + phase factors : 0.798702E-04 0.310779E-06 + masking and packing : 0.277373E+01 0.107927E-01 + queue fft : 0.265001E+02 0.103113E+00 + queue fft (serial) : 0.140465E+02 0.546557E-01 + queue fft (message passing): 0.109245E+02 0.425078E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:05:59 2011 <<< + Line search: + step= 0.50 grad=-2.9D-02 hess= 2.3D-01 energy= -207.873835 mode=bracket + new step= 0.06 predicted energy= -207.916886 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:05:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998059181082 47.99999999999997 1.9408189182001934E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.234 > + a3=< -1.441 0.157 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.060 + alpha= 88.314 beta= 82.928 gamma= 95.621 + omega= 1704.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3932 waves 3932 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3932 waves 3932 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55179583 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:06:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079109950E+03 -0.15725E-04 0.12895E-02 + 20 -0.2079110605E+03 -0.37327E-05 0.17496E-04 + 30 -0.2079110766E+03 -0.66329E-06 0.52444E-05 + 40 -0.2079110806E+03 -0.31366E-06 0.55512E-06 + 50 -0.2079110826E+03 -0.12679E-06 0.35114E-06 + 60 -0.2079110834E+03 -0.50467E-07 0.13733E-06 + 70 -0.2079110837E+03 -0.19862E-07 0.43889E-07 + 80 -0.2079110839E+03 -0.86847E-08 0.93625E-08 + 90 -0.2079110839E+03 -0.48478E-08 0.76530E-08 + 100 -0.2079110840E+03 -0.37152E-08 0.53961E-08 + 110 -0.2079110840E+03 -0.10876E-08 0.19001E-08 + 120 -0.2079110840E+03 -0.93124E-09 0.91058E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:07:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079110840E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1717444117E+02 ( -0.35780E+00/electron) + hartree energy : 0.1166971124E+03 ( 0.24312E+01/electron) + exc-corr energy : -0.5060905425E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8889299190E+02 ( -0.42330E+01/ion) + + kinetic (planewave) : 0.1442708885E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3267561082E+03 ( -0.68074E+01/electron) + V_nl (planewave) : -0.2620930625E+01 ( -0.54603E-01/electron) + V_Coul (planewave) : 0.2333942249E+03 ( 0.48624E+01/electron) + V_xc. (planewave) : -0.6546251577E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119043012E+01 + + orbital energies: + 0.1426323E+00 ( 3.881eV) + 0.1225714E+00 ( 3.335eV) + 0.1184779E+00 ( 3.224eV) + 0.1043720E+00 ( 2.840eV) + 0.1010665E+00 ( 2.750eV) + 0.9338137E-01 ( 2.541eV) + 0.8907595E-01 ( 2.424eV) + 0.8286032E-01 ( 2.255eV) + 0.7532394E-01 ( 2.050eV) + 0.6878423E-01 ( 1.872eV) + 0.5452721E-01 ( 1.484eV) + 0.3896352E-01 ( 1.060eV) + 0.3695326E-01 ( 1.006eV) + 0.3429378E-01 ( 0.933eV) + 0.1642264E-01 ( 0.447eV) + 0.1109288E-01 ( 0.302eV) + 0.1609600E-02 ( 0.044eV) + -0.1462638E-01 ( -0.398eV) + -0.1692697E-01 ( -0.461eV) + -0.3041764E-01 ( -0.828eV) + -0.6375179E-01 ( -1.735eV) + -0.6831389E-01 ( -1.859eV) + -0.7235825E-01 ( -1.969eV) + -0.9127567E-01 ( -2.484eV) + -0.9419252E-01 ( -2.563eV) + -0.9717253E-01 ( -2.644eV) + -0.1160072E+00 ( -3.157eV) + -0.1215553E+00 ( -3.308eV) + -0.1342409E+00 ( -3.653eV) + -0.1392688E+00 ( -3.790eV) + -0.1444520E+00 ( -3.931eV) + -0.1483573E+00 ( -4.037eV) + -0.1674922E+00 ( -4.558eV) + -0.1868750E+00 ( -5.085eV) + -0.2558509E+00 ( -6.962eV) + -0.2637180E+00 ( -7.176eV) + -0.5422542E+00 ( -14.756eV) + -0.5452190E+00 ( -14.836eV) + -0.5481977E+00 ( -14.917eV) + -0.5559040E+00 ( -15.127eV) + -0.6005728E+00 ( -16.343eV) + -0.6051970E+00 ( -16.468eV) + -0.6451780E+00 ( -17.556eV) + -0.6506646E+00 ( -17.706eV) + -0.6685255E+00 ( -18.192eV) + -0.6732283E+00 ( -18.320eV) + -0.7565489E+00 ( -20.587eV) + -0.7612863E+00 ( -20.716eV) + + Total PSPW energy : -0.2079110840E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0710, 0.1557, 0.2631 ) au +|mu| = 0.3138 au, 0.7976 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0710, 0.1557, 0.2631 ) au +|mu| = 0.3138 au, 0.7976 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555378E+01 + main loop : 0.104937E+03 + epilogue : 0.605180E-01 + total : 0.110551E+03 + cputime/step: 0.400521E+00 ( 262 evalulations, 111 linesearches) + + +Time spent doing total step + FFTs : 0.575817E+00 0.219778E-02 + dot products : 0.339770E+02 0.129683E+00 + geodesic : 0.203560E+02 0.776945E-01 + ffm_dgemm : 0.583864E+01 0.222849E-01 + fmf_dgemm : 0.143546E+02 0.547884E-01 + m_diagonalize : 0.127783E+00 0.487720E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172535E+01 0.658531E-02 + local pseudopotentials : 0.131512E-02 0.501953E-05 + non-local pseudopotentials : 0.370584E+02 0.141444E+00 + hartree potentials : 0.597267E-01 0.227965E-03 + ion-ion interaction : 0.355336E+01 0.135624E-01 + structure factors : 0.736382E+00 0.281062E-02 + phase factors : 0.770092E-04 0.293928E-06 + masking and packing : 0.283197E+01 0.108091E-01 + queue fft : 0.271505E+02 0.103628E+00 + queue fft (serial) : 0.144320E+02 0.550841E-01 + queue fft (message passing): 0.111281E+02 0.424736E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:07:49 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:07:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.954 -0.633 1.782 > + a2=< -0.343 14.029 0.231 > + a3=< -1.441 0.153 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.176 b= 14.035 c= 15.062 + alpha= 88.347 beta= 82.932 gamma= 95.601 + omega= 1705.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55212187 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:07:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079164205E+03 -0.50628E-06 0.22424E-04 + 20 -0.2079164232E+03 -0.16982E-06 0.55558E-06 + 30 -0.2079164243E+03 -0.54583E-07 0.19303E-06 + 40 -0.2079164246E+03 -0.21237E-07 0.39440E-07 + 50 -0.2079164247E+03 -0.92914E-08 0.16647E-07 + 60 -0.2079164248E+03 -0.26503E-08 0.97435E-08 + 70 -0.2079164248E+03 -0.95363E-09 0.45021E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:57 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079164248E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718610519E+02 ( -0.35804E+00/electron) + hartree energy : 0.1167299678E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060615227E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885304797E+02 ( -0.42311E+01/ion) + + kinetic (planewave) : 0.1442651725E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268260726E+03 ( -0.68089E+01/electron) + V_nl (planewave) : -0.2626292289E+01 ( -0.54714E-01/electron) + V_Coul (planewave) : 0.2334599357E+03 ( 0.48637E+01/electron) + V_xc. (planewave) : -0.6545884849E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119128580E+01 + + orbital energies: + 0.1421711E+00 ( 3.869eV) + 0.1224314E+00 ( 3.332eV) + 0.1184295E+00 ( 3.223eV) + 0.1042667E+00 ( 2.837eV) + 0.1008265E+00 ( 2.744eV) + 0.9299671E-01 ( 2.531eV) + 0.8878982E-01 ( 2.416eV) + 0.8254363E-01 ( 2.246eV) + 0.7525803E-01 ( 2.048eV) + 0.6848202E-01 ( 1.864eV) + 0.5436372E-01 ( 1.479eV) + 0.3875572E-01 ( 1.055eV) + 0.3672847E-01 ( 0.999eV) + 0.3420767E-01 ( 0.931eV) + 0.1614836E-01 ( 0.439eV) + 0.1093072E-01 ( 0.297eV) + 0.1435185E-02 ( 0.039eV) + -0.1477838E-01 ( -0.402eV) + -0.1710678E-01 ( -0.466eV) + -0.3048299E-01 ( -0.829eV) + -0.6407396E-01 ( -1.744eV) + -0.6836586E-01 ( -1.860eV) + -0.7238566E-01 ( -1.970eV) + -0.9127456E-01 ( -2.484eV) + -0.9441330E-01 ( -2.569eV) + -0.9713307E-01 ( -2.643eV) + -0.1160842E+00 ( -3.159eV) + -0.1216485E+00 ( -3.310eV) + -0.1341498E+00 ( -3.650eV) + -0.1393024E+00 ( -3.791eV) + -0.1443409E+00 ( -3.928eV) + -0.1483763E+00 ( -4.038eV) + -0.1675119E+00 ( -4.558eV) + -0.1868872E+00 ( -5.085eV) + -0.2560888E+00 ( -6.969eV) + -0.2639136E+00 ( -7.182eV) + -0.5425145E+00 ( -14.763eV) + -0.5454559E+00 ( -14.843eV) + -0.5483691E+00 ( -14.922eV) + -0.5559320E+00 ( -15.128eV) + -0.6006319E+00 ( -16.344eV) + -0.6052531E+00 ( -16.470eV) + -0.6449445E+00 ( -17.550eV) + -0.6503721E+00 ( -17.698eV) + -0.6685529E+00 ( -18.192eV) + -0.6732298E+00 ( -18.320eV) + -0.7567676E+00 ( -20.593eV) + -0.7614760E+00 ( -20.721eV) + + Total PSPW energy : -0.2079164248E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1562, 0.2632 ) au +|mu| = 0.3146 au, 0.7995 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1562, 0.2632 ) au +|mu| = 0.3146 au, 0.7995 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547256E+01 + main loop : 0.623345E+02 + epilogue : 0.622861E-01 + total : 0.678694E+02 + cputime/step: 0.412811E+00 ( 151 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.336746E+00 0.223010E-02 + dot products : 0.195011E+02 0.129146E+00 + geodesic : 0.121319E+02 0.803439E-01 + ffm_dgemm : 0.364639E+01 0.241483E-01 + fmf_dgemm : 0.842499E+01 0.557947E-01 + m_diagonalize : 0.767894E-01 0.508539E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.995361E+00 0.659180E-02 + local pseudopotentials : 0.126696E-02 0.839044E-05 + non-local pseudopotentials : 0.214570E+02 0.142099E+00 + hartree potentials : 0.351171E-01 0.232564E-03 + ion-ion interaction : 0.206979E+01 0.137072E-01 + structure factors : 0.435250E+00 0.288245E-02 + phase factors : 0.798702E-04 0.528942E-06 + masking and packing : 0.176485E+01 0.116877E-01 + queue fft : 0.163649E+02 0.108377E+00 + queue fft (serial) : 0.843021E+01 0.558292E-01 + queue fft (message passing): 0.699708E+01 0.463383E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:08:57 2011 <<< +warning: line search wanted E= -207.916886 found E= -207.911084 Backtracked to alpha= 0.02 + + -------- + Step 49 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35944438 6.94004141 4.91453108 + 2 Si 14.0000 4.81096373 6.60878421 12.08990475 + 3 Si 14.0000 1.25005861 11.61522939 4.99473867 + 4 Si 14.0000 4.92034950 1.93359623 12.00969716 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25134882 11.52705137 16.07431704 + 7 Mg 12.0000 3.91905929 2.02177425 0.93011880 + 8 O 8.0000 1.12835056 11.59766902 2.31021048 + 9 O 8.0000 5.04205755 1.95115660 14.69422535 + 10 O 8.0000 5.15327150 8.93874648 3.08401363 + 11 O 8.0000 1.01713661 4.61007913 13.92042220 + 12 O 8.0000 1.23375414 6.92392399 2.23143257 + 13 O 8.0000 4.93665397 6.62490163 14.77300326 + 14 O 8.0000 -0.66162992 13.06939852 5.46824249 + 15 O 8.0000 6.83203803 0.47942709 11.53619334 + 16 O 8.0000 3.32218523 12.50303852 6.37516866 + 17 O 8.0000 2.84822288 1.04578709 10.62926717 + 18 O 8.0000 1.20043502 9.29752797 5.81046353 + 19 O 8.0000 4.96997309 4.25129765 11.19397230 + 20 H 1.0000 5.19741746 8.96110903 4.47885261 + 21 H 1.0000 0.97299064 4.58771659 12.52558323 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.954 -0.633 1.782 > + a2=< -0.343 14.029 0.231 > + a3=< -1.441 0.153 14.992 > + a= 8.176 b= 14.035 c= 15.062 + alpha= 88.347 beta= 82.932 gamma= 95.601 + omega= 1705.6 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:08:57 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.954 -0.633 1.782 > + a2=< -0.343 14.029 0.231 > + a3=< -1.441 0.153 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.176 b= 14.035 c= 15.062 + alpha= 88.347 beta= 82.932 gamma= 95.601 + omega= 1705.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55212187 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:08:57 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079164248E+03 -0.44557E-09 0.24681E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:08:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079164248E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718610538E+02 ( -0.35804E+00/electron) + hartree energy : 0.1167299676E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060615218E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885304797E+02 ( -0.42311E+01/ion) + + kinetic (planewave) : 0.1442651713E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268260718E+03 ( -0.68089E+01/electron) + V_nl (planewave) : -0.2626291815E+01 ( -0.54714E-01/electron) + V_Coul (planewave) : 0.2334599352E+03 ( 0.48637E+01/electron) + V_xc. (planewave) : -0.6545884836E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119128583E+01 + + orbital energies: + 0.1421712E+00 ( 3.869eV) + 0.1224314E+00 ( 3.332eV) + 0.1184295E+00 ( 3.223eV) + 0.1042667E+00 ( 2.837eV) + 0.1008265E+00 ( 2.744eV) + 0.9299669E-01 ( 2.531eV) + 0.8878981E-01 ( 2.416eV) + 0.8254365E-01 ( 2.246eV) + 0.7525802E-01 ( 2.048eV) + 0.6848204E-01 ( 1.864eV) + 0.5436373E-01 ( 1.479eV) + 0.3875570E-01 ( 1.055eV) + 0.3672847E-01 ( 0.999eV) + 0.3420765E-01 ( 0.931eV) + 0.1614836E-01 ( 0.439eV) + 0.1093070E-01 ( 0.297eV) + 0.1435178E-02 ( 0.039eV) + -0.1477838E-01 ( -0.402eV) + -0.1710680E-01 ( -0.466eV) + -0.3048302E-01 ( -0.829eV) + -0.6407396E-01 ( -1.744eV) + -0.6836585E-01 ( -1.860eV) + -0.7238564E-01 ( -1.970eV) + -0.9127455E-01 ( -2.484eV) + -0.9441329E-01 ( -2.569eV) + -0.9713305E-01 ( -2.643eV) + -0.1160842E+00 ( -3.159eV) + -0.1216485E+00 ( -3.310eV) + -0.1341499E+00 ( -3.650eV) + -0.1393025E+00 ( -3.791eV) + -0.1443409E+00 ( -3.928eV) + -0.1483763E+00 ( -4.038eV) + -0.1675119E+00 ( -4.558eV) + -0.1868872E+00 ( -5.085eV) + -0.2560889E+00 ( -6.969eV) + -0.2639136E+00 ( -7.182eV) + -0.5425144E+00 ( -14.763eV) + -0.5454558E+00 ( -14.843eV) + -0.5483691E+00 ( -14.922eV) + -0.5559321E+00 ( -15.128eV) + -0.6006319E+00 ( -16.344eV) + -0.6052531E+00 ( -16.470eV) + -0.6449445E+00 ( -17.550eV) + -0.6503721E+00 ( -17.698eV) + -0.6685529E+00 ( -18.192eV) + -0.6732298E+00 ( -18.320eV) + -0.7567677E+00 ( -20.593eV) + -0.7614760E+00 ( -20.721eV) + + Total PSPW energy : -0.2079164248E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1562, 0.2632 ) au +|mu| = 0.3146 au, 0.7995 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1562, 0.2632 ) au +|mu| = 0.3146 au, 0.7995 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10051 0.05621 -0.00504 ) + ( 0.07727 0.00332 -0.07678 ) + ( 0.01364 -0.07170 0.01153 ) + =================================================== + |S| = 0.17500E+00 + pressure = 0.385E-01 au + = 0.113E+02 Mbar + = 0.113E+04 GPa + = 0.112E+08 atm + + + dE/da = 0.09478 + dE/db = 0.00077 + dE/dc = 0.01118 + dE/dalpha = 1.16539 + dE/dbeta = 0.08577 + dE/dgamma = -0.69576 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.244731E+00 + main loop : 0.105244E+02 + epilogue : 0.620000E-01 + total : 0.108311E+02 + cputime/step: 0.263109E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.661130E-01 0.165282E-01 + dot products : 0.164407E+01 0.411019E+00 + geodesic : 0.126611E+00 0.316529E-01 + ffm_dgemm : 0.791981E-01 0.197995E-01 + fmf_dgemm : 0.104052E+00 0.260131E-01 + m_diagonalize : 0.243402E-02 0.608504E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.263450E-01 0.658625E-02 + local pseudopotentials : 0.944304E-02 0.236076E-02 + non-local pseudopotentials : 0.220583E+01 0.551457E+00 + hartree potentials : 0.992060E-03 0.248015E-03 + ion-ion interaction : 0.123226E+01 0.308066E+00 + structure factors : 0.794713E-01 0.198678E-01 + phase factors : 0.801086E-04 0.200272E-04 + masking and packing : 0.854311E-01 0.213578E-01 + queue fft : 0.439814E+00 0.109953E+00 + queue fft (serial) : 0.223627E+00 0.559067E-01 + queue fft (message passing): 0.190490E+00 0.476225E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:09:08 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 49 -207.91642478 -4.6D-04 0.10051 0.02062 0.00035 0.00156 10852.4 + ok ok + + Forcing step in negative mode 1 eval=-1.3D+01 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.4D+00 grad= 2.8D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-4.7D-01 grad=-7.1D-02 step= 9.0D-02 + Limiting step in negative mode 4 eval=-1.9D-01 grad= 4.7D-02 step=-9.0D-02 + Limiting step in negative mode 5 eval=-9.2D-02 grad= 1.0D-01 step=-9.0D-02 + Limiting step in negative mode 6 eval=-6.5D-02 grad=-8.3D-02 step= 9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:09:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99899614735390 47.99999999999999 1.0038526461002562E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.878 -0.642 1.779 > + a2=< -0.431 14.020 0.302 > + a3=< -1.441 0.240 14.952 > + reciprocal: b1=< 0.782 0.022 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.012 0.411 > + lattice: a= 8.102 b= 14.030 c= 15.023 + alpha= 87.689 beta= 82.877 gamma= 95.988 + omega= 1682.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3882 waves 3882 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3882 waves 3882 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54693903 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:09:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078645610E+03 -0.50993E-04 0.42665E-02 + 20 -0.2078647395E+03 -0.88526E-05 0.34886E-04 + 30 -0.2078647821E+03 -0.19749E-05 0.14508E-04 + 40 -0.2078647937E+03 -0.85642E-06 0.16297E-05 + 50 -0.2078647992E+03 -0.33600E-06 0.86768E-06 + 60 -0.2078648013E+03 -0.12734E-06 0.34896E-06 + 70 -0.2078648020E+03 -0.44910E-07 0.91829E-07 + 80 -0.2078648023E+03 -0.19954E-07 0.18739E-07 + 90 -0.2078648024E+03 -0.13591E-07 0.21319E-07 + 100 -0.2078648026E+03 -0.80780E-08 0.11401E-07 + 110 -0.2078648026E+03 -0.19586E-08 0.30877E-08 + 120 -0.2078648026E+03 -0.91946E-09 0.25788E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:11:02 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078648026E+03 ( -0.98983E+01/ion) + total orbital energy: -0.1692392483E+02 ( -0.35258E+00/electron) + hartree energy : 0.1161942842E+03 ( 0.24207E+01/electron) + exc-corr energy : -0.5067082676E+02 ( -0.10556E+01/electron) + ion-ion energy : -0.8961723836E+02 ( -0.42675E+01/ion) + + kinetic (planewave) : 0.1444894580E+03 ( 0.30102E+01/electron) + V_local (planewave) : -0.3256645114E+03 ( -0.67847E+01/electron) + V_nl (planewave) : -0.2595968204E+01 ( -0.54083E-01/electron) + V_Coul (planewave) : 0.2323885683E+03 ( 0.48414E+01/electron) + V_xc. (planewave) : -0.6554147150E+02 ( -0.13654E+01/electron) + Virial Coefficient : -0.1117129132E+01 + + orbital energies: + 0.1486105E+00 ( 4.044eV) + 0.1271495E+00 ( 3.460eV) + 0.1227426E+00 ( 3.340eV) + 0.1067671E+00 ( 2.905eV) + 0.1041366E+00 ( 2.834eV) + 0.9782774E-01 ( 2.662eV) + 0.9417663E-01 ( 2.563eV) + 0.8613678E-01 ( 2.344eV) + 0.7783439E-01 ( 2.118eV) + 0.7207396E-01 ( 1.961eV) + 0.5548671E-01 ( 1.510eV) + 0.4259024E-01 ( 1.159eV) + 0.3923755E-01 ( 1.068eV) + 0.3720711E-01 ( 1.012eV) + 0.1795403E-01 ( 0.489eV) + 0.1296509E-01 ( 0.353eV) + 0.3451627E-02 ( 0.094eV) + -0.1150745E-01 ( -0.313eV) + -0.1358063E-01 ( -0.370eV) + -0.2597973E-01 ( -0.707eV) + -0.6083445E-01 ( -1.655eV) + -0.6553968E-01 ( -1.783eV) + -0.7152021E-01 ( -1.946eV) + -0.9042597E-01 ( -2.461eV) + -0.9177087E-01 ( -2.497eV) + -0.9656531E-01 ( -2.628eV) + -0.1149683E+00 ( -3.128eV) + -0.1198197E+00 ( -3.260eV) + -0.1316075E+00 ( -3.581eV) + -0.1364002E+00 ( -3.712eV) + -0.1420770E+00 ( -3.866eV) + -0.1458677E+00 ( -3.969eV) + -0.1657802E+00 ( -4.511eV) + -0.1851467E+00 ( -5.038eV) + -0.2519759E+00 ( -6.857eV) + -0.2599979E+00 ( -7.075eV) + -0.5394529E+00 ( -14.679eV) + -0.5422948E+00 ( -14.757eV) + -0.5446632E+00 ( -14.821eV) + -0.5515299E+00 ( -15.008eV) + -0.6005031E+00 ( -16.341eV) + -0.6050314E+00 ( -16.464eV) + -0.6440180E+00 ( -17.525eV) + -0.6494595E+00 ( -17.673eV) + -0.6661539E+00 ( -18.127eV) + -0.6709720E+00 ( -18.258eV) + -0.7540920E+00 ( -20.520eV) + -0.7587745E+00 ( -20.647eV) + + Total PSPW energy : -0.2078648026E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0651, 0.1555, 0.2640 ) au +|mu| = 0.3132 au, 0.7961 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0651, 0.1555, 0.2640 ) au +|mu| = 0.3132 au, 0.7961 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.558417E+01 + main loop : 0.108791E+03 + epilogue : 0.633879E-01 + total : 0.114438E+03 + cputime/step: 0.410531E+00 ( 265 evalulations, 115 linesearches) + + +Time spent doing total step + FFTs : 0.584707E+00 0.220644E-02 + dot products : 0.335669E+02 0.126668E+00 + geodesic : 0.219268E+02 0.827427E-01 + ffm_dgemm : 0.618644E+01 0.233451E-01 + fmf_dgemm : 0.154583E+02 0.583334E-01 + m_diagonalize : 0.132799E+00 0.501130E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174527E+01 0.658594E-02 + local pseudopotentials : 0.128412E-02 0.484575E-05 + non-local pseudopotentials : 0.374229E+02 0.141219E+00 + hartree potentials : 0.614450E-01 0.231868E-03 + ion-ion interaction : 0.354774E+01 0.133877E-01 + structure factors : 0.735695E+00 0.277621E-02 + phase factors : 0.770092E-04 0.290601E-06 + masking and packing : 0.303837E+01 0.114655E-01 + queue fft : 0.281879E+02 0.106369E+00 + queue fft (serial) : 0.146119E+02 0.551392E-01 + queue fft (message passing): 0.118924E+02 0.448771E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:11:02 2011 <<< + Line search: + step= 0.90 grad=-2.8D-02 hess= 9.5D-02 energy= -207.864803 mode=bracket + new step= 0.15 predicted energy= -207.918551 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:11:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996143058831 48.00000000000000 3.8569411685784871E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.942 -0.635 1.781 > + a2=< -0.357 14.027 0.242 > + a3=< -1.441 0.168 14.985 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.164 b= 14.034 c= 15.055 + alpha= 88.238 beta= 82.923 gamma= 95.665 + omega= 1701.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55126602 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:11:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079076996E+03 -0.37700E-04 0.32081E-02 + 20 -0.2079078255E+03 -0.60391E-05 0.22818E-04 + 30 -0.2079078543E+03 -0.13444E-05 0.10302E-04 + 40 -0.2079078619E+03 -0.54277E-06 0.12176E-05 + 50 -0.2079078656E+03 -0.23787E-06 0.55780E-06 + 60 -0.2079078671E+03 -0.10754E-06 0.26691E-06 + 70 -0.2079078678E+03 -0.44457E-07 0.10318E-06 + 80 -0.2079078681E+03 -0.20371E-07 0.20328E-07 + 90 -0.2079078683E+03 -0.11475E-07 0.19294E-07 + 100 -0.2079078684E+03 -0.76884E-08 0.12237E-07 + 110 -0.2079078684E+03 -0.22887E-08 0.37008E-08 + 120 -0.2079078684E+03 -0.87994E-09 0.34580E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:12:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079078684E+03 ( -0.99004E+01/ion) + total orbital energy: -0.1714212089E+02 ( -0.35713E+00/electron) + hartree energy : 0.1166418255E+03 ( 0.24300E+01/electron) + exc-corr energy : -0.5061679937E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8897957672E+02 ( -0.42371E+01/ion) + + kinetic (planewave) : 0.1443009307E+03 ( 0.30063E+01/electron) + V_local (planewave) : -0.3266335572E+03 ( -0.68049E+01/electron) + V_nl (planewave) : -0.2620691316E+01 ( -0.54598E-01/electron) + V_Coul (planewave) : 0.2332836511E+03 ( 0.48601E+01/electron) + V_xc. (planewave) : -0.6547245411E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118794250E+01 + + orbital energies: + 0.1432777E+00 ( 3.899eV) + 0.1231082E+00 ( 3.350eV) + 0.1190059E+00 ( 3.238eV) + 0.1045874E+00 ( 2.846eV) + 0.1013641E+00 ( 2.758eV) + 0.9396576E-01 ( 2.557eV) + 0.8960113E-01 ( 2.438eV) + 0.8326609E-01 ( 2.266eV) + 0.7561788E-01 ( 2.058eV) + 0.6926331E-01 ( 1.885eV) + 0.5467829E-01 ( 1.488eV) + 0.3934868E-01 ( 1.071eV) + 0.3724883E-01 ( 1.014eV) + 0.3467839E-01 ( 0.944eV) + 0.1665951E-01 ( 0.453eV) + 0.1134010E-01 ( 0.309eV) + 0.1902913E-02 ( 0.052eV) + -0.1427005E-01 ( -0.388eV) + -0.1645873E-01 ( -0.448eV) + -0.2988229E-01 ( -0.813eV) + -0.6348031E-01 ( -1.727eV) + -0.6788525E-01 ( -1.847eV) + -0.7225399E-01 ( -1.966eV) + -0.9121820E-01 ( -2.482eV) + -0.9389086E-01 ( -2.555eV) + -0.9709616E-01 ( -2.642eV) + -0.1158893E+00 ( -3.154eV) + -0.1213581E+00 ( -3.302eV) + -0.1338601E+00 ( -3.643eV) + -0.1388970E+00 ( -3.780eV) + -0.1440831E+00 ( -3.921eV) + -0.1480453E+00 ( -4.029eV) + -0.1672738E+00 ( -4.552eV) + -0.1866653E+00 ( -5.079eV) + -0.2553294E+00 ( -6.948eV) + -0.2632390E+00 ( -7.163eV) + -0.5418639E+00 ( -14.745eV) + -0.5448127E+00 ( -14.825eV) + -0.5477458E+00 ( -14.905eV) + -0.5554319E+00 ( -15.114eV) + -0.6004568E+00 ( -16.339eV) + -0.6050632E+00 ( -16.465eV) + -0.6448864E+00 ( -17.548eV) + -0.6503432E+00 ( -17.697eV) + -0.6681939E+00 ( -18.183eV) + -0.6729148E+00 ( -18.311eV) + -0.7562194E+00 ( -20.578eV) + -0.7609666E+00 ( -20.707eV) + + Total PSPW energy : -0.2079078684E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0708, 0.1566, 0.2646 ) au +|mu| = 0.3155 au, 0.8019 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0708, 0.1566, 0.2646 ) au +|mu| = 0.3155 au, 0.8019 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551092E+01 + main loop : 0.109961E+03 + epilogue : 0.613749E-01 + total : 0.115534E+03 + cputime/step: 0.404270E+00 ( 272 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.600362E+00 0.220721E-02 + dot products : 0.346886E+02 0.127532E+00 + geodesic : 0.217421E+02 0.799341E-01 + ffm_dgemm : 0.614336E+01 0.225859E-01 + fmf_dgemm : 0.152404E+02 0.560308E-01 + m_diagonalize : 0.134680E+00 0.495147E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.179141E+01 0.658607E-02 + local pseudopotentials : 0.132203E-02 0.486041E-05 + non-local pseudopotentials : 0.383265E+02 0.140906E+00 + hartree potentials : 0.632384E-01 0.232494E-03 + ion-ion interaction : 0.355484E+01 0.130692E-01 + structure factors : 0.755955E+00 0.277925E-02 + phase factors : 0.798702E-04 0.293641E-06 + masking and packing : 0.303862E+01 0.111714E-01 + queue fft : 0.285696E+02 0.105035E+00 + queue fft (serial) : 0.149756E+02 0.550574E-01 + queue fft (message passing): 0.119550E+02 0.439523E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:12:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:12:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998088715015 47.99999999999998 1.9112849848568203E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.951 -0.634 1.782 > + a2=< -0.346 14.029 0.234 > + a3=< -1.441 0.157 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.173 b= 14.035 c= 15.060 + alpha= 88.319 beta= 82.930 gamma= 95.617 + omega= 1704.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55190805 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:13:03 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079116894E+03 -0.10423E-05 0.76022E-04 + 20 -0.2079116936E+03 -0.24406E-06 0.85027E-06 + 30 -0.2079116948E+03 -0.54513E-07 0.28680E-06 + 40 -0.2079116951E+03 -0.22213E-07 0.29664E-07 + 50 -0.2079116953E+03 -0.77681E-08 0.16922E-07 + 60 -0.2079116953E+03 -0.23042E-08 0.94679E-08 + 70 -0.2079116953E+03 -0.76813E-09 0.21681E-08 + 80 -0.2079116953E+03 -0.71385E-09 0.10073E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:14:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079116953E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717853491E+02 ( -0.35789E+00/electron) + hartree energy : 0.1167016222E+03 ( 0.24313E+01/electron) + exc-corr energy : -0.5060787455E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888467089E+02 ( -0.42326E+01/ion) + + kinetic (planewave) : 0.1442660886E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3267656200E+03 ( -0.68076E+01/electron) + V_nl (planewave) : -0.2621240700E+01 ( -0.54609E-01/electron) + V_Coul (planewave) : 0.2334032444E+03 ( 0.48626E+01/electron) + V_xc. (planewave) : -0.6546100725E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119075349E+01 + + orbital energies: + 0.1425146E+00 ( 3.878eV) + 0.1225030E+00 ( 3.334eV) + 0.1184404E+00 ( 3.223eV) + 0.1042929E+00 ( 2.838eV) + 0.1009864E+00 ( 2.748eV) + 0.9328736E-01 ( 2.538eV) + 0.8900531E-01 ( 2.422eV) + 0.8279539E-01 ( 2.253eV) + 0.7527755E-01 ( 2.048eV) + 0.6867920E-01 ( 1.869eV) + 0.5447909E-01 ( 1.482eV) + 0.3889439E-01 ( 1.058eV) + 0.3690783E-01 ( 1.004eV) + 0.3425020E-01 ( 0.932eV) + 0.1632112E-01 ( 0.444eV) + 0.1105058E-01 ( 0.301eV) + 0.1590248E-02 ( 0.043eV) + -0.1466707E-01 ( -0.399eV) + -0.1697190E-01 ( -0.462eV) + -0.3045065E-01 ( -0.829eV) + -0.6379918E-01 ( -1.736eV) + -0.6833818E-01 ( -1.860eV) + -0.7235977E-01 ( -1.969eV) + -0.9128000E-01 ( -2.484eV) + -0.9423992E-01 ( -2.564eV) + -0.9717428E-01 ( -2.644eV) + -0.1160390E+00 ( -3.158eV) + -0.1215905E+00 ( -3.309eV) + -0.1342352E+00 ( -3.653eV) + -0.1392932E+00 ( -3.790eV) + -0.1444412E+00 ( -3.930eV) + -0.1483729E+00 ( -4.037eV) + -0.1675095E+00 ( -4.558eV) + -0.1868837E+00 ( -5.085eV) + -0.2559331E+00 ( -6.964eV) + -0.2637893E+00 ( -7.178eV) + -0.5423371E+00 ( -14.758eV) + -0.5452914E+00 ( -14.838eV) + -0.5482720E+00 ( -14.919eV) + -0.5559374E+00 ( -15.128eV) + -0.6006000E+00 ( -16.343eV) + -0.6052196E+00 ( -16.469eV) + -0.6451531E+00 ( -17.556eV) + -0.6506165E+00 ( -17.704eV) + -0.6685526E+00 ( -18.192eV) + -0.6732393E+00 ( -18.320eV) + -0.7566178E+00 ( -20.589eV) + -0.7613376E+00 ( -20.717eV) + + Total PSPW energy : -0.2079116953E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1558, 0.2626 ) au +|mu| = 0.3135 au, 0.7969 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1558, 0.2626 ) au +|mu| = 0.3135 au, 0.7969 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551197E+01 + main loop : 0.665694E+02 + epilogue : 0.568509E-01 + total : 0.721382E+02 + cputime/step: 0.393902E+00 ( 169 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.371989E+00 0.220112E-02 + dot products : 0.206629E+02 0.122266E+00 + geodesic : 0.123610E+02 0.731418E-01 + ffm_dgemm : 0.366102E+01 0.216629E-01 + fmf_dgemm : 0.951383E+01 0.562949E-01 + m_diagonalize : 0.817645E-01 0.483813E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110964E+01 0.656591E-02 + local pseudopotentials : 0.125504E-02 0.742624E-05 + non-local pseudopotentials : 0.236371E+02 0.139864E+00 + hartree potentials : 0.388682E-01 0.229989E-03 + ion-ion interaction : 0.236038E+01 0.139668E-01 + structure factors : 0.475906E+00 0.281601E-02 + phase factors : 0.801086E-04 0.474016E-06 + masking and packing : 0.180811E+01 0.106989E-01 + queue fft : 0.172801E+02 0.102249E+00 + queue fft (serial) : 0.922175E+01 0.545665E-01 + queue fft (message passing): 0.705816E+01 0.417643E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:14:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:14:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996093658471 48.00000000000000 3.9063415293583148E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.958 -0.633 1.782 > + a2=< -0.339 14.029 0.228 > + a3=< -1.441 0.150 14.994 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.179 b= 14.035 c= 15.063 + alpha= 88.374 beta= 82.934 gamma= 95.585 + omega= 1706.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55233559 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:14:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079150207E+03 -0.82040E-06 0.40399E-04 + 20 -0.2079150244E+03 -0.21175E-06 0.66832E-06 + 30 -0.2079150256E+03 -0.64099E-07 0.26712E-06 + 40 -0.2079150260E+03 -0.26624E-07 0.55906E-07 + 50 -0.2079150261E+03 -0.96641E-08 0.21948E-07 + 60 -0.2079150262E+03 -0.37260E-08 0.13611E-07 + 70 -0.2079150262E+03 -0.98677E-09 0.22230E-08 + 80 -0.2079150262E+03 -0.86021E-09 0.82167E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:15:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079150262E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1719694535E+02 ( -0.35827E+00/electron) + hartree energy : 0.1167483655E+03 ( 0.24323E+01/electron) + exc-corr energy : -0.5060275475E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8882143123E+02 ( -0.42296E+01/ion) + + kinetic (planewave) : 0.1442475367E+03 ( 0.30052E+01/electron) + V_local (planewave) : -0.3268642647E+03 ( -0.68097E+01/electron) + V_nl (planewave) : -0.2622477761E+01 ( -0.54635E-01/electron) + V_Coul (planewave) : 0.2334967311E+03 ( 0.48645E+01/electron) + V_xc. (planewave) : -0.6545447066E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119218295E+01 + + orbital energies: + 0.1418753E+00 ( 3.861eV) + 0.1222852E+00 ( 3.328eV) + 0.1182739E+00 ( 3.218eV) + 0.1042746E+00 ( 2.837eV) + 0.1006453E+00 ( 2.739eV) + 0.9280525E-01 ( 2.525eV) + 0.8856036E-01 ( 2.410eV) + 0.8230503E-01 ( 2.240eV) + 0.7518303E-01 ( 2.046eV) + 0.6836338E-01 ( 1.860eV) + 0.5451236E-01 ( 1.483eV) + 0.3863991E-01 ( 1.051eV) + 0.3660680E-01 ( 0.996eV) + 0.3401304E-01 ( 0.926eV) + 0.1606912E-01 ( 0.437eV) + 0.1092556E-01 ( 0.297eV) + 0.1440178E-02 ( 0.039eV) + -0.1480949E-01 ( -0.403eV) + -0.1729282E-01 ( -0.471eV) + -0.3063377E-01 ( -0.834eV) + -0.6426807E-01 ( -1.749eV) + -0.6853776E-01 ( -1.865eV) + -0.7247849E-01 ( -1.972eV) + -0.9128657E-01 ( -2.484eV) + -0.9457546E-01 ( -2.574eV) + -0.9721752E-01 ( -2.645eV) + -0.1161075E+00 ( -3.159eV) + -0.1216587E+00 ( -3.311eV) + -0.1342103E+00 ( -3.652eV) + -0.1394736E+00 ( -3.795eV) + -0.1443993E+00 ( -3.929eV) + -0.1485284E+00 ( -4.042eV) + -0.1675888E+00 ( -4.560eV) + -0.1869687E+00 ( -5.088eV) + -0.2561910E+00 ( -6.971eV) + -0.2640217E+00 ( -7.184eV) + -0.5426996E+00 ( -14.768eV) + -0.5456447E+00 ( -14.848eV) + -0.5485709E+00 ( -14.927eV) + -0.5560832E+00 ( -15.132eV) + -0.6007144E+00 ( -16.346eV) + -0.6053426E+00 ( -16.472eV) + -0.6449991E+00 ( -17.551eV) + -0.6504127E+00 ( -17.699eV) + -0.6686962E+00 ( -18.196eV) + -0.6733529E+00 ( -18.323eV) + -0.7568996E+00 ( -20.596eV) + -0.7615870E+00 ( -20.724eV) + + Total PSPW energy : -0.2079150262E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0725, 0.1560, 0.2626 ) au +|mu| = 0.3139 au, 0.7979 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0725, 0.1560, 0.2626 ) au +|mu| = 0.3139 au, 0.7979 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549153E+01 + main loop : 0.652742E+02 + epilogue : 0.587230E-01 + total : 0.708245E+02 + cputime/step: 0.400455E+00 ( 163 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.357155E+00 0.219113E-02 + dot products : 0.202236E+02 0.124071E+00 + geodesic : 0.121993E+02 0.748425E-01 + ffm_dgemm : 0.375457E+01 0.230342E-01 + fmf_dgemm : 0.930834E+01 0.571064E-01 + m_diagonalize : 0.815849E-01 0.500521E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106766E+01 0.655004E-02 + local pseudopotentials : 0.126886E-02 0.778444E-05 + non-local pseudopotentials : 0.230343E+02 0.141315E+00 + hartree potentials : 0.380073E-01 0.233173E-03 + ion-ion interaction : 0.235483E+01 0.144468E-01 + structure factors : 0.475292E+00 0.291590E-02 + phase factors : 0.891685E-04 0.547046E-06 + masking and packing : 0.180001E+01 0.110430E-01 + queue fft : 0.169813E+02 0.104180E+00 + queue fft (serial) : 0.893592E+01 0.548216E-01 + queue fft (message passing): 0.704613E+01 0.432278E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:15:21 2011 <<< +warning: line search wanted E= -207.918551 found E= -207.907868 Giving up search, set alpha= 0.02 + + -------- + Step 50 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35813810 6.94042846 4.91502096 + 2 Si 14.0000 4.80886173 6.60983109 12.09000829 + 3 Si 14.0000 1.24814163 11.61555628 4.99572314 + 4 Si 14.0000 4.91885820 1.93470326 12.00930611 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24903922 11.52860496 16.07469619 + 7 Mg 12.0000 3.91796061 2.02165458 0.93033306 + 8 O 8.0000 1.12650902 11.59769332 2.31133896 + 9 O 8.0000 5.04049081 1.95256623 14.69369030 + 10 O 8.0000 5.15094481 8.93870278 3.08486533 + 11 O 8.0000 1.01605502 4.61155677 13.92016393 + 12 O 8.0000 1.23252390 6.92400878 2.23206649 + 13 O 8.0000 4.93447593 6.62625076 14.77296277 + 14 O 8.0000 -0.66335735 13.06985144 5.46933271 + 15 O 8.0000 6.83035718 0.48040811 11.53569655 + 16 O 8.0000 3.31969596 12.50340731 6.37619824 + 17 O 8.0000 2.84730387 1.04685224 10.62883102 + 18 O 8.0000 1.19882694 9.29798828 5.81115454 + 19 O 8.0000 4.96817289 4.25227126 11.19387472 + 20 H 1.0000 5.19505373 8.96122328 4.47963066 + 21 H 1.0000 0.97194610 4.58903626 12.52539859 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.953 -0.633 1.782 > + a2=< -0.344 14.029 0.232 > + a3=< -1.441 0.155 14.991 > + a= 8.175 b= 14.035 c= 15.061 + alpha= 88.333 beta= 82.931 gamma= 95.609 + omega= 1705.1 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:15:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991565952461 48.00000000000001 8.4340475389410585E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.953 -0.633 1.782 > + a2=< -0.344 14.029 0.232 > + a3=< -1.441 0.155 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.175 b= 14.035 c= 15.061 + alpha= 88.333 beta= 82.931 gamma= 95.609 + omega= 1705.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55201498 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:15:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079144434E+03 -0.48016E-06 0.19332E-04 + 20 -0.2079144454E+03 -0.97680E-07 0.35797E-06 + 30 -0.2079144459E+03 -0.28193E-07 0.11114E-06 + 40 -0.2079144460E+03 -0.11937E-07 0.32795E-07 + 50 -0.2079144461E+03 -0.37868E-08 0.85830E-08 + 60 -0.2079144461E+03 -0.15436E-08 0.45790E-08 + 70 -0.2079144461E+03 -0.91951E-09 0.82807E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:16:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079144461E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1718173617E+02 ( -0.35795E+00/electron) + hartree energy : 0.1167168174E+03 ( 0.24316E+01/electron) + exc-corr energy : -0.5060717443E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8886885865E+02 ( -0.42319E+01/ion) + + kinetic (planewave) : 0.1442665910E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3267979697E+03 ( -0.68083E+01/electron) + V_nl (planewave) : -0.2623851788E+01 ( -0.54664E-01/electron) + V_Coul (planewave) : 0.2334336349E+03 ( 0.48632E+01/electron) + V_xc. (planewave) : -0.6546014055E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119097125E+01 + + orbital energies: + 0.1423367E+00 ( 3.873eV) + 0.1224913E+00 ( 3.333eV) + 0.1184645E+00 ( 3.224eV) + 0.1043346E+00 ( 2.839eV) + 0.1009377E+00 ( 2.747eV) + 0.9308093E-01 ( 2.533eV) + 0.8890480E-01 ( 2.419eV) + 0.8268556E-01 ( 2.250eV) + 0.7528911E-01 ( 2.049eV) + 0.6859435E-01 ( 1.867eV) + 0.5438114E-01 ( 1.480eV) + 0.3877112E-01 ( 1.055eV) + 0.3678776E-01 ( 1.001eV) + 0.3422824E-01 ( 0.931eV) + 0.1621830E-01 ( 0.441eV) + 0.1095626E-01 ( 0.298eV) + 0.1483856E-02 ( 0.040eV) + -0.1474182E-01 ( -0.401eV) + -0.1705560E-01 ( -0.464eV) + -0.3046253E-01 ( -0.829eV) + -0.6391536E-01 ( -1.739eV) + -0.6833780E-01 ( -1.860eV) + -0.7235828E-01 ( -1.969eV) + -0.9124006E-01 ( -2.483eV) + -0.9431276E-01 ( -2.566eV) + -0.9714146E-01 ( -2.643eV) + -0.1160740E+00 ( -3.159eV) + -0.1216185E+00 ( -3.309eV) + -0.1341606E+00 ( -3.651eV) + -0.1392977E+00 ( -3.791eV) + -0.1443760E+00 ( -3.929eV) + -0.1483717E+00 ( -4.037eV) + -0.1674816E+00 ( -4.557eV) + -0.1868492E+00 ( -5.084eV) + -0.2559784E+00 ( -6.966eV) + -0.2638232E+00 ( -7.179eV) + -0.5424219E+00 ( -14.760eV) + -0.5453700E+00 ( -14.840eV) + -0.5483271E+00 ( -14.921eV) + -0.5559205E+00 ( -15.127eV) + -0.6006040E+00 ( -16.343eV) + -0.6052220E+00 ( -16.469eV) + -0.6450329E+00 ( -17.552eV) + -0.6504711E+00 ( -17.700eV) + -0.6685464E+00 ( -18.192eV) + -0.6732170E+00 ( -18.319eV) + -0.7566952E+00 ( -20.591eV) + -0.7613897E+00 ( -20.719eV) + + Total PSPW energy : -0.2079144461E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0717, 0.1555, 0.2615 ) au +|mu| = 0.3126 au, 0.7945 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0717, 0.1555, 0.2615 ) au +|mu| = 0.3126 au, 0.7945 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10006 0.05635 -0.00507 ) + ( 0.07751 0.00346 -0.07705 ) + ( 0.01348 -0.07195 0.01157 ) + =================================================== + |S| = 0.17510E+00 + pressure = 0.384E-01 au + = 0.113E+02 Mbar + = 0.113E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09427 + dE/db = 0.00089 + dE/dc = 0.01120 + dE/dalpha = 1.16936 + dE/dbeta = 0.08640 + dE/dgamma = -0.69733 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550922E+01 + main loop : 0.677806E+02 + epilogue : 0.584512E-01 + total : 0.733483E+02 + cputime/step: 0.451871E+00 ( 150 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.379212E+00 0.252808E-02 + dot products : 0.193828E+02 0.129219E+00 + geodesic : 0.113648E+02 0.757650E-01 + ffm_dgemm : 0.339784E+01 0.226523E-01 + fmf_dgemm : 0.885822E+01 0.590548E-01 + m_diagonalize : 0.760617E-01 0.507078E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.982233E+00 0.654822E-02 + local pseudopotentials : 0.939727E-02 0.626485E-04 + non-local pseudopotentials : 0.223729E+02 0.149153E+00 + hartree potentials : 0.347254E-01 0.231503E-03 + ion-ion interaction : 0.300467E+01 0.200311E-01 + structure factors : 0.461280E+00 0.307520E-02 + phase factors : 0.853539E-04 0.569026E-06 + masking and packing : 0.161355E+01 0.107570E-01 + queue fft : 0.151258E+02 0.100839E+00 + queue fft (serial) : 0.813083E+01 0.542055E-01 + queue fft (message passing): 0.611715E+01 0.407810E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:16:34 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 50 -207.91444614 2.0D-03 0.10006 0.02064 0.00041 0.00183 11298.7 + ok + + Forcing step in negative mode 1 eval=-1.2D+01 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.2D+00 grad= 3.4D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-5.6D-01 grad= 8.6D-02 step=-9.0D-02 + Limiting step in negative mode 4 eval=-3.8D-01 grad=-8.9D-02 step= 9.0D-02 + Limiting step in negative mode 5 eval=-2.1D-01 grad=-8.6D-02 step= 9.0D-02 + Limiting step in negative mode 6 eval=-1.9D-01 grad= 3.9D-02 step=-9.0D-02 + Restricting overall step due to large component. alpha= 0.97 + Restricting overall step due to uphill motion. alpha= 0.49 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:16:34 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99930548769846 47.99999999999999 6.9451230153561028E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.902 -0.638 1.780 > + a2=< -0.396 14.024 0.262 > + a3=< -1.441 0.193 14.973 > + reciprocal: b1=< 0.780 0.021 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.010 0.411 > + lattice: a= 8.125 b= 14.032 c= 15.043 + alpha= 88.045 beta= 82.883 gamma= 95.845 + omega= 1691.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3896 waves 3896 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3896 waves 3896 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54821087 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:16:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078732385E+03 -0.19221E-04 0.14885E-02 + 20 -0.2078733275E+03 -0.51505E-05 0.26730E-04 + 30 -0.2078733493E+03 -0.87911E-06 0.65604E-05 + 40 -0.2078733552E+03 -0.48679E-06 0.85484E-06 + 50 -0.2078733583E+03 -0.18559E-06 0.55576E-06 + 60 -0.2078733594E+03 -0.75190E-07 0.18613E-06 + 70 -0.2078733599E+03 -0.28265E-07 0.50065E-07 + 80 -0.2078733601E+03 -0.12621E-07 0.11926E-07 + 90 -0.2078733602E+03 -0.87340E-08 0.12780E-07 + 100 -0.2078733603E+03 -0.48856E-08 0.70924E-08 + 110 -0.2078733603E+03 -0.12022E-08 0.21377E-08 + 120 -0.2078733603E+03 -0.87687E-09 0.35100E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:18:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078733603E+03 ( -0.98987E+01/ion) + total orbital energy: -0.1702414261E+02 ( -0.35467E+00/electron) + hartree energy : 0.1164718861E+03 ( 0.24265E+01/electron) + exc-corr energy : -0.5064420740E+02 ( -0.10551E+01/electron) + ion-ion energy : -0.8924043602E+02 ( -0.42495E+01/ion) + + kinetic (planewave) : 0.1443802819E+03 ( 0.30079E+01/electron) + V_local (planewave) : -0.3262512112E+03 ( -0.67969E+01/electron) + V_nl (planewave) : -0.2589673728E+01 ( -0.53952E-01/electron) + V_Coul (planewave) : 0.2329437723E+03 ( 0.48530E+01/electron) + V_xc. (planewave) : -0.6550731189E+02 ( -0.13647E+01/electron) + Virial Coefficient : -0.1117911826E+01 + + orbital energies: + 0.1463196E+00 ( 3.982eV) + 0.1256803E+00 ( 3.420eV) + 0.1212891E+00 ( 3.300eV) + 0.1055289E+00 ( 2.872eV) + 0.1030751E+00 ( 2.805eV) + 0.9611720E-01 ( 2.616eV) + 0.9207592E-01 ( 2.506eV) + 0.8475154E-01 ( 2.306eV) + 0.7685310E-01 ( 2.091eV) + 0.7068634E-01 ( 1.923eV) + 0.5496450E-01 ( 1.496eV) + 0.4113091E-01 ( 1.119eV) + 0.3826834E-01 ( 1.041eV) + 0.3624278E-01 ( 0.986eV) + 0.1731614E-01 ( 0.471eV) + 0.1214548E-01 ( 0.330eV) + 0.2687283E-02 ( 0.073eV) + -0.1290564E-01 ( -0.351eV) + -0.1481529E-01 ( -0.403eV) + -0.2777775E-01 ( -0.756eV) + -0.6208699E-01 ( -1.689eV) + -0.6654063E-01 ( -1.811eV) + -0.7182255E-01 ( -1.954eV) + -0.9097230E-01 ( -2.476eV) + -0.9278638E-01 ( -2.525eV) + -0.9700441E-01 ( -2.640eV) + -0.1155566E+00 ( -3.144eV) + -0.1205597E+00 ( -3.281eV) + -0.1324692E+00 ( -3.605eV) + -0.1372167E+00 ( -3.734eV) + -0.1429555E+00 ( -3.890eV) + -0.1465435E+00 ( -3.988eV) + -0.1662466E+00 ( -4.524eV) + -0.1856619E+00 ( -5.052eV) + -0.2533538E+00 ( -6.894eV) + -0.2613725E+00 ( -7.112eV) + -0.5409543E+00 ( -14.720eV) + -0.5437791E+00 ( -14.797eV) + -0.5462169E+00 ( -14.863eV) + -0.5533013E+00 ( -15.056eV) + -0.6008697E+00 ( -16.351eV) + -0.6054418E+00 ( -16.475eV) + -0.6444262E+00 ( -17.536eV) + -0.6499582E+00 ( -17.686eV) + -0.6671228E+00 ( -18.153eV) + -0.6718834E+00 ( -18.283eV) + -0.7549315E+00 ( -20.543eV) + -0.7596708E+00 ( -20.672eV) + + Total PSPW energy : -0.2078733603E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0666, 0.1558, 0.2652 ) au +|mu| = 0.3148 au, 0.8000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0666, 0.1558, 0.2652 ) au +|mu| = 0.3148 au, 0.8000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549174E+01 + main loop : 0.100125E+03 + epilogue : 0.625269E-01 + total : 0.105679E+03 + cputime/step: 0.388081E+00 ( 258 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.563115E+00 0.218262E-02 + dot products : 0.315320E+02 0.122217E+00 + geodesic : 0.197410E+02 0.765155E-01 + ffm_dgemm : 0.558422E+01 0.216443E-01 + fmf_dgemm : 0.139203E+02 0.539547E-01 + m_diagonalize : 0.127748E+00 0.495145E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.168932E+01 0.654774E-02 + local pseudopotentials : 0.125504E-02 0.486448E-05 + non-local pseudopotentials : 0.342992E+02 0.132943E+00 + hartree potentials : 0.603745E-01 0.234010E-03 + ion-ion interaction : 0.353233E+01 0.136912E-01 + structure factors : 0.711514E+00 0.275781E-02 + phase factors : 0.798702E-04 0.309575E-06 + masking and packing : 0.267148E+01 0.103546E-01 + queue fft : 0.260502E+02 0.100970E+00 + queue fft (serial) : 0.140313E+02 0.543850E-01 + queue fft (message passing): 0.105163E+02 0.407607E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:18:20 2011 <<< + Line search: + step= 0.49 grad=-2.8D-02 hess= 2.3D-01 energy= -207.873360 mode=bracket + new step= 0.06 predicted energy= -207.915305 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:18:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.946 -0.634 1.782 > + a2=< -0.351 14.028 0.236 > + a3=< -1.441 0.160 14.989 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.168 b= 14.035 c= 15.059 + alpha= 88.297 beta= 82.925 gamma= 95.638 + omega= 1703.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55154145 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:18:25 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079119356E+03 -0.15531E-04 0.12750E-02 + 20 -0.2079120034E+03 -0.39110E-05 0.19754E-04 + 30 -0.2079120201E+03 -0.67535E-06 0.54908E-05 + 40 -0.2079120243E+03 -0.34474E-06 0.62739E-06 + 50 -0.2079120265E+03 -0.14324E-06 0.39453E-06 + 60 -0.2079120275E+03 -0.65475E-07 0.15247E-06 + 70 -0.2079120279E+03 -0.29325E-07 0.52913E-07 + 80 -0.2079120281E+03 -0.13263E-07 0.12992E-07 + 90 -0.2079120282E+03 -0.76424E-08 0.12321E-07 + 100 -0.2079120283E+03 -0.47012E-08 0.75437E-08 + 110 -0.2079120283E+03 -0.12395E-08 0.21258E-08 + 120 -0.2079120283E+03 -0.90432E-09 0.33126E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:20:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079120283E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1716521163E+02 ( -0.35761E+00/electron) + hartree energy : 0.1166857809E+03 ( 0.24310E+01/electron) + exc-corr energy : -0.5061201967E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8891534041E+02 ( -0.42341E+01/ion) + + kinetic (planewave) : 0.1442855167E+03 ( 0.30059E+01/electron) + V_local (planewave) : -0.3267332744E+03 ( -0.68069E+01/electron) + V_nl (planewave) : -0.2622691425E+01 ( -0.54639E-01/electron) + V_Coul (planewave) : 0.2333715618E+03 ( 0.48619E+01/electron) + V_xc. (planewave) : -0.6546632431E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1118966976E+01 + + orbital energies: + 0.1429067E+00 ( 3.889eV) + 0.1228167E+00 ( 3.342eV) + 0.1186897E+00 ( 3.230eV) + 0.1042913E+00 ( 2.838eV) + 0.1011486E+00 ( 2.752eV) + 0.9348441E-01 ( 2.544eV) + 0.8927736E-01 ( 2.429eV) + 0.8297138E-01 ( 2.258eV) + 0.7540635E-01 ( 2.052eV) + 0.6886937E-01 ( 1.874eV) + 0.5451181E-01 ( 1.483eV) + 0.3912333E-01 ( 1.065eV) + 0.3706079E-01 ( 1.008eV) + 0.3443607E-01 ( 0.937eV) + 0.1647244E-01 ( 0.448eV) + 0.1116241E-01 ( 0.304eV) + 0.1676719E-02 ( 0.046eV) + -0.1452425E-01 ( -0.395eV) + -0.1680451E-01 ( -0.457eV) + -0.3025359E-01 ( -0.823eV) + -0.6366924E-01 ( -1.733eV) + -0.6818599E-01 ( -1.855eV) + -0.7238899E-01 ( -1.970eV) + -0.9133079E-01 ( -2.485eV) + -0.9413624E-01 ( -2.562eV) + -0.9718404E-01 ( -2.645eV) + -0.1160623E+00 ( -3.158eV) + -0.1215923E+00 ( -3.309eV) + -0.1340809E+00 ( -3.649eV) + -0.1390656E+00 ( -3.784eV) + -0.1443228E+00 ( -3.927eV) + -0.1481938E+00 ( -4.033eV) + -0.1674847E+00 ( -4.558eV) + -0.1868468E+00 ( -5.084eV) + -0.2556396E+00 ( -6.956eV) + -0.2635428E+00 ( -7.171eV) + -0.5421956E+00 ( -14.754eV) + -0.5451345E+00 ( -14.834eV) + -0.5480073E+00 ( -14.912eV) + -0.5556925E+00 ( -15.121eV) + -0.6006119E+00 ( -16.344eV) + -0.6052316E+00 ( -16.469eV) + -0.6450849E+00 ( -17.554eV) + -0.6505776E+00 ( -17.703eV) + -0.6683965E+00 ( -18.188eV) + -0.6731174E+00 ( -18.317eV) + -0.7563885E+00 ( -20.583eV) + -0.7611637E+00 ( -20.712eV) + + Total PSPW energy : -0.2079120283E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0711, 0.1568, 0.2657 ) au +|mu| = 0.3166 au, 0.8046 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0711, 0.1568, 0.2657 ) au +|mu| = 0.3166 au, 0.8046 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.543685E+01 + main loop : 0.103299E+03 + epilogue : 0.576000E-01 + total : 0.108794E+03 + cputime/step: 0.405095E+00 ( 255 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.557104E+00 0.218472E-02 + dot products : 0.323478E+02 0.126854E+00 + geodesic : 0.216804E+02 0.850211E-01 + ffm_dgemm : 0.579552E+01 0.227275E-01 + fmf_dgemm : 0.150064E+02 0.588485E-01 + m_diagonalize : 0.127596E+00 0.500377E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.167047E+01 0.655084E-02 + local pseudopotentials : 0.125480E-02 0.492077E-05 + non-local pseudopotentials : 0.355887E+02 0.139563E+00 + hartree potentials : 0.582876E-01 0.228579E-03 + ion-ion interaction : 0.353392E+01 0.138585E-01 + structure factors : 0.716352E+00 0.280922E-02 + phase factors : 0.820160E-04 0.321631E-06 + masking and packing : 0.272392E+01 0.106821E-01 + queue fft : 0.259206E+02 0.101649E+00 + queue fft (serial) : 0.138270E+02 0.542237E-01 + queue fft (message passing): 0.105330E+02 0.413060E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:20:09 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:20:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998095985020 48.00000000000000 1.9040149801696771E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.951 -0.634 1.782 > + a2=< -0.346 14.029 0.233 > + a3=< -1.441 0.156 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.173 b= 14.035 c= 15.060 + alpha= 88.324 beta= 82.929 gamma= 95.616 + omega= 1704.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55189667 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:20:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079115908E+03 -0.29883E-06 0.15949E-04 + 20 -0.2079115924E+03 -0.99972E-07 0.37958E-06 + 30 -0.2079115929E+03 -0.22270E-07 0.68389E-07 + 40 -0.2079115930E+03 -0.84403E-08 0.14549E-07 + 50 -0.2079115931E+03 -0.31165E-08 0.85229E-08 + 60 -0.2079115931E+03 -0.97563E-09 0.33119E-08 + 70 -0.2079115931E+03 -0.87414E-09 0.15293E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:21:10 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079115931E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717875565E+02 ( -0.35789E+00/electron) + hartree energy : 0.1167054500E+03 ( 0.24314E+01/electron) + exc-corr energy : -0.5060773061E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888047801E+02 ( -0.42324E+01/ion) + + kinetic (planewave) : 0.1442653858E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3267732087E+03 ( -0.68078E+01/electron) + V_nl (planewave) : -0.2621011630E+01 ( -0.54604E-01/electron) + V_Coul (planewave) : 0.2334109001E+03 ( 0.48627E+01/electron) + V_xc. (planewave) : -0.6546082119E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119077460E+01 + + orbital energies: + 0.1425051E+00 ( 3.878eV) + 0.1224996E+00 ( 3.333eV) + 0.1184373E+00 ( 3.223eV) + 0.1042909E+00 ( 2.838eV) + 0.1009872E+00 ( 2.748eV) + 0.9328358E-01 ( 2.538eV) + 0.8899479E-01 ( 2.422eV) + 0.8279230E-01 ( 2.253eV) + 0.7527703E-01 ( 2.048eV) + 0.6867266E-01 ( 1.869eV) + 0.5448225E-01 ( 1.483eV) + 0.3889032E-01 ( 1.058eV) + 0.3690754E-01 ( 1.004eV) + 0.3424807E-01 ( 0.932eV) + 0.1631909E-01 ( 0.444eV) + 0.1104934E-01 ( 0.301eV) + 0.1586844E-02 ( 0.043eV) + -0.1467041E-01 ( -0.399eV) + -0.1697713E-01 ( -0.462eV) + -0.3045487E-01 ( -0.829eV) + -0.6380111E-01 ( -1.736eV) + -0.6834263E-01 ( -1.860eV) + -0.7236120E-01 ( -1.969eV) + -0.9128152E-01 ( -2.484eV) + -0.9424410E-01 ( -2.565eV) + -0.9717641E-01 ( -2.644eV) + -0.1160418E+00 ( -3.158eV) + -0.1215918E+00 ( -3.309eV) + -0.1342345E+00 ( -3.653eV) + -0.1392919E+00 ( -3.790eV) + -0.1444415E+00 ( -3.930eV) + -0.1483706E+00 ( -4.037eV) + -0.1675043E+00 ( -4.558eV) + -0.1868806E+00 ( -5.085eV) + -0.2559370E+00 ( -6.964eV) + -0.2637909E+00 ( -7.178eV) + -0.5423438E+00 ( -14.758eV) + -0.5452976E+00 ( -14.838eV) + -0.5482777E+00 ( -14.920eV) + -0.5559408E+00 ( -15.128eV) + -0.6006029E+00 ( -16.343eV) + -0.6052228E+00 ( -16.469eV) + -0.6451515E+00 ( -17.556eV) + -0.6506157E+00 ( -17.704eV) + -0.6685563E+00 ( -18.192eV) + -0.6732417E+00 ( -18.320eV) + -0.7566191E+00 ( -20.589eV) + -0.7613379E+00 ( -20.717eV) + + Total PSPW energy : -0.2079115931E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1558, 0.2624 ) au +|mu| = 0.3134 au, 0.7965 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1558, 0.2624 ) au +|mu| = 0.3134 au, 0.7965 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548762E+01 + main loop : 0.556366E+02 + epilogue : 0.609241E-01 + total : 0.611851E+02 + cputime/step: 0.397404E+00 ( 140 evalulations, 61 linesearches) + + +Time spent doing total step + FFTs : 0.307732E+00 0.219809E-02 + dot products : 0.172107E+02 0.122934E+00 + geodesic : 0.104360E+02 0.745431E-01 + ffm_dgemm : 0.320167E+01 0.228690E-01 + fmf_dgemm : 0.805252E+01 0.575180E-01 + m_diagonalize : 0.700819E-01 0.500585E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.916870E+00 0.654907E-02 + local pseudopotentials : 0.122690E-02 0.876359E-05 + non-local pseudopotentials : 0.195742E+02 0.139816E+00 + hartree potentials : 0.322707E-01 0.230505E-03 + ion-ion interaction : 0.205946E+01 0.147105E-01 + structure factors : 0.408371E+00 0.291694E-02 + phase factors : 0.832081E-04 0.594343E-06 + masking and packing : 0.150751E+01 0.107680E-01 + queue fft : 0.143408E+02 0.102434E+00 + queue fft (serial) : 0.762385E+01 0.544561E-01 + queue fft (message passing): 0.588910E+01 0.420650E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:21:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:21:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.954 -0.633 1.782 > + a2=< -0.343 14.029 0.231 > + a3=< -1.441 0.154 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.176 b= 14.035 c= 15.062 + alpha= 88.342 beta= 82.932 gamma= 95.601 + omega= 1705.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55213323 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:21:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079165241E+03 -0.31715E-06 0.12334E-04 + 20 -0.2079165258E+03 -0.10276E-06 0.34325E-06 + 30 -0.2079165265E+03 -0.34452E-07 0.12359E-06 + 40 -0.2079165267E+03 -0.13187E-07 0.27759E-07 + 50 -0.2079165268E+03 -0.68462E-08 0.12704E-07 + 60 -0.2079165268E+03 -0.18779E-08 0.69717E-08 + 70 -0.2079165268E+03 -0.94384E-09 0.16928E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079165268E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718588140E+02 ( -0.35804E+00/electron) + hartree energy : 0.1167261433E+03 ( 0.24318E+01/electron) + exc-corr energy : -0.5060629375E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885724003E+02 ( -0.42313E+01/ion) + + kinetic (planewave) : 0.1442658462E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268184692E+03 ( -0.68087E+01/electron) + V_nl (planewave) : -0.2626513276E+01 ( -0.54719E-01/electron) + V_Coul (planewave) : 0.2334522866E+03 ( 0.48636E+01/electron) + V_xc. (planewave) : -0.6545903166E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119126473E+01 + + orbital energies: + 0.1421806E+00 ( 3.869eV) + 0.1224349E+00 ( 3.332eV) + 0.1184339E+00 ( 3.223eV) + 0.1042683E+00 ( 2.837eV) + 0.1008262E+00 ( 2.744eV) + 0.9300154E-01 ( 2.531eV) + 0.8880043E-01 ( 2.416eV) + 0.8254686E-01 ( 2.246eV) + 0.7525884E-01 ( 2.048eV) + 0.6848857E-01 ( 1.864eV) + 0.5436120E-01 ( 1.479eV) + 0.3876079E-01 ( 1.055eV) + 0.3672862E-01 ( 0.999eV) + 0.3421112E-01 ( 0.931eV) + 0.1615008E-01 ( 0.439eV) + 0.1093247E-01 ( 0.297eV) + 0.1439079E-02 ( 0.039eV) + -0.1477454E-01 ( -0.402eV) + -0.1710038E-01 ( -0.465eV) + -0.3047704E-01 ( -0.829eV) + -0.6407331E-01 ( -1.744eV) + -0.6836267E-01 ( -1.860eV) + -0.7238489E-01 ( -1.970eV) + -0.9127364E-01 ( -2.484eV) + -0.9440969E-01 ( -2.569eV) + -0.9713189E-01 ( -2.643eV) + -0.1160820E+00 ( -3.159eV) + -0.1216477E+00 ( -3.310eV) + -0.1341502E+00 ( -3.650eV) + -0.1393042E+00 ( -3.791eV) + -0.1443397E+00 ( -3.928eV) + -0.1483784E+00 ( -4.038eV) + -0.1675184E+00 ( -4.558eV) + -0.1868912E+00 ( -5.086eV) + -0.2560868E+00 ( -6.969eV) + -0.2639116E+00 ( -7.181eV) + -0.5425077E+00 ( -14.763eV) + -0.5454496E+00 ( -14.843eV) + -0.5483632E+00 ( -14.922eV) + -0.5559259E+00 ( -15.128eV) + -0.6006295E+00 ( -16.344eV) + -0.6052502E+00 ( -16.470eV) + -0.6449462E+00 ( -17.550eV) + -0.6503716E+00 ( -17.698eV) + -0.6685508E+00 ( -18.192eV) + -0.6732281E+00 ( -18.320eV) + -0.7567680E+00 ( -20.593eV) + -0.7614752E+00 ( -20.721eV) + + Total PSPW energy : -0.2079165268E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1562, 0.2632 ) au +|mu| = 0.3145 au, 0.7994 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1562, 0.2632 ) au +|mu| = 0.3145 au, 0.7994 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.545090E+01 + main loop : 0.589377E+02 + epilogue : 0.700870E-01 + total : 0.644587E+02 + cputime/step: 0.398228E+00 ( 148 evalulations, 64 linesearches) + + +Time spent doing total step + FFTs : 0.326768E+00 0.220789E-02 + dot products : 0.185874E+02 0.125591E+00 + geodesic : 0.115961E+02 0.783520E-01 + ffm_dgemm : 0.334142E+01 0.225772E-01 + fmf_dgemm : 0.812424E+01 0.548935E-01 + m_diagonalize : 0.740144E-01 0.500097E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.970654E+00 0.655847E-02 + local pseudopotentials : 0.125909E-02 0.850735E-05 + non-local pseudopotentials : 0.203348E+02 0.137397E+00 + hartree potentials : 0.339634E-01 0.229483E-03 + ion-ion interaction : 0.206949E+01 0.139830E-01 + structure factors : 0.421084E+00 0.284516E-02 + phase factors : 0.770092E-04 0.520332E-06 + masking and packing : 0.159122E+01 0.107515E-01 + queue fft : 0.152405E+02 0.102976E+00 + queue fft (serial) : 0.811106E+01 0.548045E-01 + queue fft (message passing): 0.625454E+01 0.422604E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:14 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:14 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.958 -0.633 1.782 > + a2=< -0.340 14.029 0.229 > + a3=< -1.441 0.151 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.179 b= 14.035 c= 15.063 + alpha= 88.360 beta= 82.935 gamma= 95.586 + omega= 1706.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55236961 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:22:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079174382E+03 -0.83367E-07 0.70142E-05 + 20 -0.2079174385E+03 -0.12679E-07 0.22809E-07 + 30 -0.2079174386E+03 -0.32255E-08 0.11099E-07 + 40 -0.2079174386E+03 -0.73456E-09 0.17335E-08 + 50 -0.2079174386E+03 -0.64934E-09 0.10546E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:22:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174386E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719659790E+02 ( -0.35826E+00/electron) + hartree energy : 0.1167388026E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060355362E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8883400496E+02 ( -0.42302E+01/ion) + + kinetic (planewave) : 0.1442547566E+03 ( 0.30053E+01/electron) + V_local (planewave) : -0.3268465259E+03 ( -0.68093E+01/electron) + V_nl (planewave) : -0.2626913259E+01 ( -0.54727E-01/electron) + V_Coul (planewave) : 0.2334776051E+03 ( 0.48641E+01/electron) + V_xc. (planewave) : -0.6545552044E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119209919E+01 + + orbital energies: + 0.1419744E+00 ( 3.863eV) + 0.1222721E+00 ( 3.327eV) + 0.1182402E+00 ( 3.218eV) + 0.1041216E+00 ( 2.833eV) + 0.1006934E+00 ( 2.740eV) + 0.9283046E-01 ( 2.526eV) + 0.8860935E-01 ( 2.411eV) + 0.8238252E-01 ( 2.242eV) + 0.7511471E-01 ( 2.044eV) + 0.6831860E-01 ( 1.859eV) + 0.5430354E-01 ( 1.478eV) + 0.3861923E-01 ( 1.051eV) + 0.3662854E-01 ( 0.997eV) + 0.3401502E-01 ( 0.926eV) + 0.1608148E-01 ( 0.438eV) + 0.1086468E-01 ( 0.296eV) + 0.1385116E-02 ( 0.038eV) + -0.1485053E-01 ( -0.404eV) + -0.1724322E-01 ( -0.469eV) + -0.3063694E-01 ( -0.834eV) + -0.6412942E-01 ( -1.745eV) + -0.6847873E-01 ( -1.863eV) + -0.7244908E-01 ( -1.971eV) + -0.9131836E-01 ( -2.485eV) + -0.9448721E-01 ( -2.571eV) + -0.9721219E-01 ( -2.645eV) + -0.1161408E+00 ( -3.160eV) + -0.1217354E+00 ( -3.313eV) + -0.1342139E+00 ( -3.652eV) + -0.1394497E+00 ( -3.795eV) + -0.1444044E+00 ( -3.929eV) + -0.1485250E+00 ( -4.042eV) + -0.1675918E+00 ( -4.560eV) + -0.1869576E+00 ( -5.087eV) + -0.2562112E+00 ( -6.972eV) + -0.2640275E+00 ( -7.185eV) + -0.5426420E+00 ( -14.766eV) + -0.5455954E+00 ( -14.847eV) + -0.5485390E+00 ( -14.927eV) + -0.5561100E+00 ( -15.133eV) + -0.6006627E+00 ( -16.345eV) + -0.6052904E+00 ( -16.471eV) + -0.6449946E+00 ( -17.551eV) + -0.6504293E+00 ( -17.699eV) + -0.6686518E+00 ( -18.195eV) + -0.6733248E+00 ( -18.322eV) + -0.7568707E+00 ( -20.596eV) + -0.7615803E+00 ( -20.724eV) + + Total PSPW energy : -0.2079174386E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0722, 0.1559, 0.2630 ) au +|mu| = 0.3141 au, 0.7984 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0722, 0.1559, 0.2630 ) au +|mu| = 0.3141 au, 0.7984 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549604E+01 + main loop : 0.393461E+02 + epilogue : 0.654469E-01 + total : 0.449076E+02 + cputime/step: 0.414170E+00 ( 95 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.212476E+00 0.223659E-02 + dot products : 0.119813E+02 0.126119E+00 + geodesic : 0.749043E+01 0.788467E-01 + ffm_dgemm : 0.228011E+01 0.240012E-01 + fmf_dgemm : 0.553562E+01 0.582697E-01 + m_diagonalize : 0.484457E-01 0.509955E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.625525E+00 0.658448E-02 + local pseudopotentials : 0.130296E-02 0.137153E-04 + non-local pseudopotentials : 0.137330E+02 0.144558E+00 + hartree potentials : 0.217860E-01 0.229326E-03 + ion-ion interaction : 0.147947E+01 0.155733E-01 + structure factors : 0.293558E+00 0.309008E-02 + phase factors : 0.808239E-04 0.850778E-06 + masking and packing : 0.109957E+01 0.115744E-01 + queue fft : 0.101321E+02 0.106654E+00 + queue fft (serial) : 0.525552E+01 0.553213E-01 + queue fft (message passing): 0.426744E+01 0.449205E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:22:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:22:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996105460320 48.00000000000001 3.8945396795497800E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.967 -0.632 1.782 > + a2=< -0.330 14.030 0.224 > + a3=< -1.441 0.144 14.996 > + reciprocal: b1=< 0.773 0.017 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.092 -0.009 0.410 > + lattice: a= 8.189 b= 14.036 c= 15.066 + alpha= 88.414 beta= 82.944 gamma= 95.542 + omega= 1709.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3941 waves 3941 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3941 waves 3941 per task) + ewald summation: cut radius= 2.61 and 8 + madelung= 1.55307755 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:23:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079171680E+03 -0.10130E-05 0.56391E-04 + 20 -0.2079171727E+03 -0.25420E-06 0.13876E-05 + 30 -0.2079171738E+03 -0.37280E-07 0.31923E-06 + 40 -0.2079171739E+03 -0.11387E-07 0.29996E-07 + 50 -0.2079171740E+03 -0.44242E-08 0.71821E-08 + 60 -0.2079171740E+03 -0.17186E-08 0.45277E-08 + 70 -0.2079171740E+03 -0.76206E-09 0.20372E-08 + 80 -0.2079171740E+03 -0.70162E-09 0.12981E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:24:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079171740E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1722913292E+02 ( -0.35894E+00/electron) + hartree energy : 0.1167732117E+03 ( 0.24328E+01/electron) + exc-corr energy : -0.5059487113E+02 ( -0.10541E+01/electron) + ion-ion energy : -0.8876431723E+02 ( -0.42269E+01/ion) + + kinetic (planewave) : 0.1442124745E+03 ( 0.30044E+01/electron) + V_local (planewave) : -0.3269231953E+03 ( -0.68109E+01/electron) + V_nl (planewave) : -0.2620476549E+01 ( -0.54593E-01/electron) + V_Coul (planewave) : 0.2335464234E+03 ( 0.48656E+01/electron) + V_xc. (planewave) : -0.6544435896E+02 ( -0.13634E+01/electron) + Virial Coefficient : -0.1119470476E+01 + + orbital energies: + 0.1412502E+00 ( 3.844eV) + 0.1217769E+00 ( 3.314eV) + 0.1177881E+00 ( 3.205eV) + 0.1040514E+00 ( 2.831eV) + 0.1002655E+00 ( 2.728eV) + 0.9224327E-01 ( 2.510eV) + 0.8805419E-01 ( 2.396eV) + 0.8192289E-01 ( 2.229eV) + 0.7489545E-01 ( 2.038eV) + 0.6796474E-01 ( 1.849eV) + 0.5434833E-01 ( 1.479eV) + 0.3816447E-01 ( 1.039eV) + 0.3634704E-01 ( 0.989eV) + 0.3358727E-01 ( 0.914eV) + 0.1590424E-01 ( 0.433eV) + 0.1066765E-01 ( 0.290eV) + 0.1187282E-02 ( 0.032eV) + -0.1511811E-01 ( -0.411eV) + -0.1779074E-01 ( -0.484eV) + -0.3114497E-01 ( -0.848eV) + -0.6449684E-01 ( -1.755eV) + -0.6884176E-01 ( -1.873eV) + -0.7251799E-01 ( -1.973eV) + -0.9138854E-01 ( -2.487eV) + -0.9481965E-01 ( -2.580eV) + -0.9730315E-01 ( -2.648eV) + -0.1162454E+00 ( -3.163eV) + -0.1218956E+00 ( -3.317eV) + -0.1346009E+00 ( -3.663eV) + -0.1399614E+00 ( -3.809eV) + -0.1448401E+00 ( -3.941eV) + -0.1489172E+00 ( -4.052eV) + -0.1678222E+00 ( -4.567eV) + -0.1871984E+00 ( -5.094eV) + -0.2567504E+00 ( -6.987eV) + -0.2645103E+00 ( -7.198eV) + -0.5429940E+00 ( -14.776eV) + -0.5459840E+00 ( -14.857eV) + -0.5490884E+00 ( -14.942eV) + -0.5566309E+00 ( -15.147eV) + -0.6007446E+00 ( -16.347eV) + -0.6053744E+00 ( -16.473eV) + -0.6453438E+00 ( -17.561eV) + -0.6507409E+00 ( -17.708eV) + -0.6690541E+00 ( -18.206eV) + -0.6736858E+00 ( -18.332eV) + -0.7572585E+00 ( -20.606eV) + -0.7619223E+00 ( -20.733eV) + + Total PSPW energy : -0.2079171740E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1549, 0.2601 ) au +|mu| = 0.3112 au, 0.7910 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1549, 0.2601 ) au +|mu| = 0.3112 au, 0.7910 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552155E+01 + main loop : 0.676915E+02 + epilogue : 0.560439E-01 + total : 0.732691E+02 + cputime/step: 0.398185E+00 ( 170 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.377195E+00 0.221879E-02 + dot products : 0.210681E+02 0.123930E+00 + geodesic : 0.126011E+02 0.741243E-01 + ffm_dgemm : 0.380651E+01 0.223912E-01 + fmf_dgemm : 0.948542E+01 0.557966E-01 + m_diagonalize : 0.824840E-01 0.485200E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111968E+01 0.658637E-02 + local pseudopotentials : 0.128317E-02 0.754805E-05 + non-local pseudopotentials : 0.239207E+02 0.140710E+00 + hartree potentials : 0.389836E-01 0.229315E-03 + ion-ion interaction : 0.237133E+01 0.139490E-01 + structure factors : 0.492568E+00 0.289746E-02 + phase factors : 0.860691E-04 0.506289E-06 + masking and packing : 0.187538E+01 0.110317E-01 + queue fft : 0.177413E+02 0.104360E+00 + queue fft (serial) : 0.937296E+01 0.551351E-01 + queue fft (message passing): 0.734687E+01 0.432169E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:24:12 2011 <<< +warning: line search wanted E= -207.915305 found E= -207.912028 Flipped sign to alpha=-0.05 + + -------- + Step 51 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.36174043 6.93971768 4.91413288 + 2 Si 14.0000 4.81487372 6.60785280 12.08993638 + 3 Si 14.0000 1.25335985 11.61498929 4.99388849 + 4 Si 14.0000 4.92325431 1.93258119 12.01018077 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25544873 11.52562583 16.07412858 + 7 Mg 12.0000 3.92116542 2.02194466 0.92994068 + 8 O 8.0000 1.13149951 11.59772249 2.30920267 + 9 O 8.0000 5.04511464 1.94984800 14.69486659 + 10 O 8.0000 5.15751593 8.93889493 3.08327571 + 11 O 8.0000 1.01909823 4.60867555 13.92079355 + 12 O 8.0000 1.23589664 6.92389345 2.23087673 + 13 O 8.0000 4.94071751 6.62367703 14.77319253 + 14 O 8.0000 -0.65877542 13.06902303 5.46729566 + 15 O 8.0000 6.83538958 0.47854745 11.53677361 + 16 O 8.0000 3.32659192 12.50278501 6.37429516 + 17 O 8.0000 2.85002223 1.04478547 10.62977410 + 18 O 8.0000 1.20322628 9.29714431 5.80988949 + 19 O 8.0000 4.97338787 4.25042617 11.19417977 + 20 H 1.0000 5.20173610 8.96110410 4.47819547 + 21 H 1.0000 0.97487805 4.58646638 12.52587379 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.958 -0.633 1.782 > + a2=< -0.340 14.029 0.229 > + a3=< -1.441 0.151 14.993 > + a= 8.179 b= 14.035 c= 15.063 + alpha= 88.360 beta= 82.935 gamma= 95.586 + omega= 1706.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:24:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992290505131 47.99999999999999 7.7094948693456899E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.958 -0.633 1.782 > + a2=< -0.340 14.029 0.229 > + a3=< -1.441 0.151 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.179 b= 14.035 c= 15.063 + alpha= 88.360 beta= 82.935 gamma= 95.586 + omega= 1706.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55236961 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:24:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079174326E+03 -0.10063E-05 0.52650E-04 + 20 -0.2079174373E+03 -0.25677E-06 0.14238E-05 + 30 -0.2079174383E+03 -0.37151E-07 0.30787E-06 + 40 -0.2079174385E+03 -0.11246E-07 0.29140E-07 + 50 -0.2079174386E+03 -0.40927E-08 0.65649E-08 + 60 -0.2079174386E+03 -0.15040E-08 0.41195E-08 + 70 -0.2079174386E+03 -0.97070E-09 0.54147E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:25:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174386E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719636544E+02 ( -0.35826E+00/electron) + hartree energy : 0.1167390396E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060356831E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8883400496E+02 ( -0.42302E+01/ion) + + kinetic (planewave) : 0.1442548174E+03 ( 0.30053E+01/electron) + V_local (planewave) : -0.3268467640E+03 ( -0.68093E+01/electron) + V_nl (planewave) : -0.2626958363E+01 ( -0.54728E-01/electron) + V_Coul (planewave) : 0.2334780793E+03 ( 0.48641E+01/electron) + V_xc. (planewave) : -0.6545553974E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119208258E+01 + + orbital energies: + 0.1419801E+00 ( 3.864eV) + 0.1222764E+00 ( 3.327eV) + 0.1182397E+00 ( 3.217eV) + 0.1041278E+00 ( 2.833eV) + 0.1006969E+00 ( 2.740eV) + 0.9282998E-01 ( 2.526eV) + 0.8860622E-01 ( 2.411eV) + 0.8238788E-01 ( 2.242eV) + 0.7511670E-01 ( 2.044eV) + 0.6832446E-01 ( 1.859eV) + 0.5430798E-01 ( 1.478eV) + 0.3861743E-01 ( 1.051eV) + 0.3663252E-01 ( 0.997eV) + 0.3401351E-01 ( 0.926eV) + 0.1608580E-01 ( 0.438eV) + 0.1086754E-01 ( 0.296eV) + 0.1388041E-02 ( 0.038eV) + -0.1484743E-01 ( -0.404eV) + -0.1724532E-01 ( -0.469eV) + -0.3064172E-01 ( -0.834eV) + -0.6412654E-01 ( -1.745eV) + -0.6847539E-01 ( -1.863eV) + -0.7244435E-01 ( -1.971eV) + -0.9131323E-01 ( -2.485eV) + -0.9448561E-01 ( -2.571eV) + -0.9720744E-01 ( -2.645eV) + -0.1161361E+00 ( -3.160eV) + -0.1217332E+00 ( -3.313eV) + -0.1342112E+00 ( -3.652eV) + -0.1394466E+00 ( -3.795eV) + -0.1444039E+00 ( -3.929eV) + -0.1485242E+00 ( -4.042eV) + -0.1675900E+00 ( -4.560eV) + -0.1869565E+00 ( -5.087eV) + -0.2562094E+00 ( -6.972eV) + -0.2640294E+00 ( -7.185eV) + -0.5426346E+00 ( -14.766eV) + -0.5455887E+00 ( -14.846eV) + -0.5485376E+00 ( -14.927eV) + -0.5561174E+00 ( -15.133eV) + -0.6006557E+00 ( -16.345eV) + -0.6052835E+00 ( -16.471eV) + -0.6449876E+00 ( -17.551eV) + -0.6504290E+00 ( -17.699eV) + -0.6686475E+00 ( -18.195eV) + -0.6733239E+00 ( -18.322eV) + -0.7568675E+00 ( -20.596eV) + -0.7615813E+00 ( -20.724eV) + + Total PSPW energy : -0.2079174386E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0722, 0.1560, 0.2632 ) au +|mu| = 0.3144 au, 0.7990 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0722, 0.1560, 0.2632 ) au +|mu| = 0.3144 au, 0.7990 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10029 0.05640 -0.00461 ) + ( 0.07759 0.00377 -0.07691 ) + ( 0.01448 -0.07175 0.01179 ) + =================================================== + |S| = 0.17523E+00 + pressure = 0.386E-01 au + = 0.114E+02 Mbar + = 0.114E+04 GPa + = 0.112E+08 atm + + + dE/da = 0.09473 + dE/db = 0.00123 + dE/dc = 0.01140 + dE/dalpha = 1.16675 + dE/dbeta = 0.07860 + dE/dgamma = -0.69838 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555082E+01 + main loop : 0.688891E+02 + epilogue : 0.596762E-01 + total : 0.744996E+02 + cputime/step: 0.456219E+00 ( 151 evalulations, 65 linesearches) + + +Time spent doing total step + FFTs : 0.384811E+00 0.254842E-02 + dot products : 0.195670E+02 0.129583E+00 + geodesic : 0.113344E+02 0.750623E-01 + ffm_dgemm : 0.342764E+01 0.226996E-01 + fmf_dgemm : 0.879158E+01 0.582224E-01 + m_diagonalize : 0.755796E-01 0.500527E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.994566E+00 0.658653E-02 + local pseudopotentials : 0.973177E-02 0.644488E-04 + non-local pseudopotentials : 0.227098E+02 0.150396E+00 + hartree potentials : 0.347064E-01 0.229843E-03 + ion-ion interaction : 0.301650E+01 0.199768E-01 + structure factors : 0.471647E+00 0.312349E-02 + phase factors : 0.779629E-04 0.516310E-06 + masking and packing : 0.166266E+01 0.110110E-01 + queue fft : 0.155751E+02 0.103147E+00 + queue fft (serial) : 0.825919E+01 0.546967E-01 + queue fft (message passing): 0.636786E+01 0.421713E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:25:27 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 51 -207.91743860 -3.0D-03 0.10029 0.02065 0.00099 0.00484 11831.5 + ok + + Forcing step in negative mode 1 eval=-1.1D+01 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.0D+00 grad= 3.5D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-3.0D-01 grad=-6.0D-02 step= 9.0D-02 + Limiting step in negative mode 4 eval=-2.5D-01 grad= 1.0D-01 step=-9.0D-02 + Limiting step in negative mode 5 eval=-1.6D-01 grad= 5.5D-02 step=-9.0D-02 + Limiting step in negative mode 6 eval=-1.5D-01 grad=-8.4D-02 step= 9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:25:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99900842351008 48.00000000000000 9.9157648991621272E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.880 -0.642 1.779 > + a2=< -0.423 14.021 0.294 > + a3=< -1.441 0.246 14.964 > + reciprocal: b1=< 0.782 0.022 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.011 0.411 > + lattice: a= 8.104 b= 14.030 c= 15.035 + alpha= 87.701 beta= 82.875 gamma= 95.962 + omega= 1684.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3885 waves 3885 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54678692 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:25:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078676394E+03 -0.51149E-04 0.41487E-02 + 20 -0.2078678249E+03 -0.94803E-05 0.38405E-04 + 30 -0.2078678694E+03 -0.20074E-05 0.14798E-04 + 40 -0.2078678814E+03 -0.89661E-06 0.17310E-05 + 50 -0.2078678872E+03 -0.36069E-06 0.95921E-06 + 60 -0.2078678894E+03 -0.14069E-06 0.36488E-06 + 70 -0.2078678902E+03 -0.50508E-07 0.95515E-07 + 80 -0.2078678906E+03 -0.22728E-07 0.21101E-07 + 90 -0.2078678907E+03 -0.15274E-07 0.24124E-07 + 100 -0.2078678909E+03 -0.88866E-08 0.12674E-07 + 110 -0.2078678909E+03 -0.21522E-08 0.35865E-08 + 120 -0.2078678909E+03 -0.83674E-09 0.36434E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:27:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078678909E+03 ( -0.98985E+01/ion) + total orbital energy: -0.1695264601E+02 ( -0.35318E+00/electron) + hartree energy : 0.1162159800E+03 ( 0.24212E+01/electron) + exc-corr energy : -0.5066304384E+02 ( -0.10555E+01/electron) + ion-ion energy : -0.8956755355E+02 ( -0.42651E+01/ion) + + kinetic (planewave) : 0.1444523250E+03 ( 0.30094E+01/electron) + V_local (planewave) : -0.3257140584E+03 ( -0.67857E+01/electron) + V_nl (planewave) : -0.2591540204E+01 ( -0.53990E-01/electron) + V_Coul (planewave) : 0.2324319600E+03 ( 0.48423E+01/electron) + V_xc. (planewave) : -0.6553133249E+02 ( -0.13652E+01/electron) + Virial Coefficient : -0.1117358070E+01 + + orbital energies: + 0.1481386E+00 ( 4.031eV) + 0.1268217E+00 ( 3.451eV) + 0.1223850E+00 ( 3.330eV) + 0.1063196E+00 ( 2.893eV) + 0.1037461E+00 ( 2.823eV) + 0.9739612E-01 ( 2.650eV) + 0.9381790E-01 ( 2.553eV) + 0.8575099E-01 ( 2.333eV) + 0.7750812E-01 ( 2.109eV) + 0.7174699E-01 ( 1.952eV) + 0.5506035E-01 ( 1.498eV) + 0.4229525E-01 ( 1.151eV) + 0.3894498E-01 ( 1.060eV) + 0.3689110E-01 ( 1.004eV) + 0.1765937E-01 ( 0.481eV) + 0.1268933E-01 ( 0.345eV) + 0.3182372E-02 ( 0.087eV) + -0.1183878E-01 ( -0.322eV) + -0.1386216E-01 ( -0.377eV) + -0.2634675E-01 ( -0.717eV) + -0.6114105E-01 ( -1.664eV) + -0.6571404E-01 ( -1.788eV) + -0.7173479E-01 ( -1.952eV) + -0.9065374E-01 ( -2.467eV) + -0.9203219E-01 ( -2.504eV) + -0.9674712E-01 ( -2.633eV) + -0.1151748E+00 ( -3.134eV) + -0.1200448E+00 ( -3.267eV) + -0.1319613E+00 ( -3.591eV) + -0.1366607E+00 ( -3.719eV) + -0.1423942E+00 ( -3.875eV) + -0.1461240E+00 ( -3.976eV) + -0.1660530E+00 ( -4.519eV) + -0.1854175E+00 ( -5.046eV) + -0.2523663E+00 ( -6.867eV) + -0.2603740E+00 ( -7.085eV) + -0.5397725E+00 ( -14.688eV) + -0.5426236E+00 ( -14.766eV) + -0.5449901E+00 ( -14.830eV) + -0.5517960E+00 ( -15.015eV) + -0.6008030E+00 ( -16.349eV) + -0.6053201E+00 ( -16.472eV) + -0.6441353E+00 ( -17.528eV) + -0.6495981E+00 ( -17.677eV) + -0.6663469E+00 ( -18.132eV) + -0.6711708E+00 ( -18.264eV) + -0.7543878E+00 ( -20.528eV) + -0.7590915E+00 ( -20.656eV) + + Total PSPW energy : -0.2078678909E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0653, 0.1556, 0.2649 ) au +|mu| = 0.3141 au, 0.7982 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0653, 0.1556, 0.2649 ) au +|mu| = 0.3141 au, 0.7982 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552160E+01 + main loop : 0.105789E+03 + epilogue : 0.611198E-01 + total : 0.111372E+03 + cputime/step: 0.393267E+00 ( 269 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.589676E+00 0.219210E-02 + dot products : 0.331574E+02 0.123262E+00 + geodesic : 0.213158E+02 0.792411E-01 + ffm_dgemm : 0.577081E+01 0.214528E-01 + fmf_dgemm : 0.150933E+02 0.561089E-01 + m_diagonalize : 0.133466E+00 0.496158E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176714E+01 0.656931E-02 + local pseudopotentials : 0.123811E-02 0.460263E-05 + non-local pseudopotentials : 0.364342E+02 0.135443E+00 + hartree potentials : 0.621028E-01 0.230865E-03 + ion-ion interaction : 0.354059E+01 0.131621E-01 + structure factors : 0.726733E+00 0.270161E-02 + phase factors : 0.808239E-04 0.300461E-06 + masking and packing : 0.279692E+01 0.103975E-01 + queue fft : 0.271717E+02 0.101010E+00 + queue fft (serial) : 0.146360E+02 0.544089E-01 + queue fft (message passing): 0.109638E+02 0.407577E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:27:18 2011 <<< + Line search: + step= 0.90 grad=-2.8D-02 hess= 9.3D-02 energy= -207.867891 mode=bracket + new step= 0.15 predicted energy= -207.919605 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:27:18 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996140424946 47.99999999999999 3.8595750538661378E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.944 -0.635 1.782 > + a2=< -0.354 14.028 0.240 > + a3=< -1.441 0.168 14.988 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.166 b= 14.034 c= 15.058 + alpha= 88.248 beta= 82.925 gamma= 95.650 + omega= 1702.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55142604 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:27:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079100426E+03 -0.37580E-04 0.30901E-02 + 20 -0.2079101757E+03 -0.68125E-05 0.27431E-04 + 30 -0.2079102071E+03 -0.13828E-05 0.11341E-04 + 40 -0.2079102150E+03 -0.57157E-06 0.12256E-05 + 50 -0.2079102188E+03 -0.24546E-06 0.57795E-06 + 60 -0.2079102204E+03 -0.11210E-06 0.27752E-06 + 70 -0.2079102211E+03 -0.46011E-07 0.10547E-06 + 80 -0.2079102214E+03 -0.21087E-07 0.21673E-07 + 90 -0.2079102216E+03 -0.11881E-07 0.19477E-07 + 100 -0.2079102217E+03 -0.80040E-08 0.12437E-07 + 110 -0.2079102217E+03 -0.23536E-08 0.37251E-08 + 120 -0.2079102217E+03 -0.91363E-09 0.34623E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:29:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079102217E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1715782174E+02 ( -0.35745E+00/electron) + hartree energy : 0.1166486339E+03 ( 0.24302E+01/electron) + exc-corr energy : -0.5061357789E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8895848355E+02 ( -0.42361E+01/ion) + + kinetic (planewave) : 0.1442877292E+03 ( 0.30060E+01/electron) + V_local (planewave) : -0.3266541588E+03 ( -0.68053E+01/electron) + V_nl (planewave) : -0.2620364675E+01 ( -0.54591E-01/electron) + V_Coul (planewave) : 0.2332972679E+03 ( 0.48604E+01/electron) + V_xc. (planewave) : -0.6546829539E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1118913936E+01 + + orbital energies: + 0.1431070E+00 ( 3.894eV) + 0.1229197E+00 ( 3.345eV) + 0.1188123E+00 ( 3.233eV) + 0.1043505E+00 ( 2.840eV) + 0.1012087E+00 ( 2.754eV) + 0.9358525E-01 ( 2.547eV) + 0.8945017E-01 ( 2.434eV) + 0.8308394E-01 ( 2.261eV) + 0.7547159E-01 ( 2.054eV) + 0.6902060E-01 ( 1.878eV) + 0.5452105E-01 ( 1.484eV) + 0.3921260E-01 ( 1.067eV) + 0.3710211E-01 ( 1.010eV) + 0.3455693E-01 ( 0.940eV) + 0.1652372E-01 ( 0.450eV) + 0.1123913E-01 ( 0.306eV) + 0.1762531E-02 ( 0.048eV) + -0.1441529E-01 ( -0.392eV) + -0.1665840E-01 ( -0.453eV) + -0.3010951E-01 ( -0.819eV) + -0.6355947E-01 ( -1.730eV) + -0.6804650E-01 ( -1.852eV) + -0.7236011E-01 ( -1.969eV) + -0.9130434E-01 ( -2.485eV) + -0.9402063E-01 ( -2.558eV) + -0.9713200E-01 ( -2.643eV) + -0.1160292E+00 ( -3.157eV) + -0.1215482E+00 ( -3.308eV) + -0.1340581E+00 ( -3.648eV) + -0.1390526E+00 ( -3.784eV) + -0.1442817E+00 ( -3.926eV) + -0.1481952E+00 ( -4.033eV) + -0.1674691E+00 ( -4.557eV) + -0.1868302E+00 ( -5.084eV) + -0.2555245E+00 ( -6.953eV) + -0.2634291E+00 ( -7.168eV) + -0.5420698E+00 ( -14.751eV) + -0.5450105E+00 ( -14.831eV) + -0.5479291E+00 ( -14.910eV) + -0.5556148E+00 ( -15.119eV) + -0.6005891E+00 ( -16.343eV) + -0.6051925E+00 ( -16.468eV) + -0.6449974E+00 ( -17.551eV) + -0.6504609E+00 ( -17.700eV) + -0.6683470E+00 ( -18.187eV) + -0.6730680E+00 ( -18.315eV) + -0.7563896E+00 ( -20.583eV) + -0.7611455E+00 ( -20.712eV) + + Total PSPW energy : -0.2079102217E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0709, 0.1567, 0.2649 ) au +|mu| = 0.3158 au, 0.8026 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0709, 0.1567, 0.2649 ) au +|mu| = 0.3158 au, 0.8026 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549064E+01 + main loop : 0.105648E+03 + epilogue : 0.644619E-01 + total : 0.111204E+03 + cputime/step: 0.389847E+00 ( 271 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.592570E+00 0.218661E-02 + dot products : 0.333145E+02 0.122932E+00 + geodesic : 0.207264E+02 0.764813E-01 + ffm_dgemm : 0.593095E+01 0.218854E-01 + fmf_dgemm : 0.145922E+02 0.538458E-01 + m_diagonalize : 0.132969E+00 0.490659E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177395E+01 0.654595E-02 + local pseudopotentials : 0.126886E-02 0.468215E-05 + non-local pseudopotentials : 0.364018E+02 0.134324E+00 + hartree potentials : 0.626676E-01 0.231246E-03 + ion-ion interaction : 0.353046E+01 0.130275E-01 + structure factors : 0.738129E+00 0.272372E-02 + phase factors : 0.810623E-04 0.299123E-06 + masking and packing : 0.285835E+01 0.105474E-01 + queue fft : 0.276119E+02 0.101889E+00 + queue fft (serial) : 0.147921E+02 0.545834E-01 + queue fft (message passing): 0.112302E+02 0.414399E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:29:10 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:29:10 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998088365173 48.00000000000000 1.9116348269676564E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.954 -0.633 1.782 > + a2=< -0.343 14.029 0.232 > + a3=< -1.441 0.155 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.176 b= 14.035 c= 15.061 + alpha= 88.332 beta= 82.933 gamma= 95.602 + omega= 1705.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55213390 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:29:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079160323E+03 -0.12623E-05 0.82549E-04 + 20 -0.2079160378E+03 -0.34469E-06 0.98222E-06 + 30 -0.2079160397E+03 -0.98682E-07 0.40516E-06 + 40 -0.2079160404E+03 -0.47676E-07 0.80634E-07 + 50 -0.2079160407E+03 -0.15795E-07 0.47417E-07 + 60 -0.2079160407E+03 -0.45389E-08 0.14800E-07 + 70 -0.2079160408E+03 -0.99601E-09 0.19659E-08 + 80 -0.2079160408E+03 -0.87903E-09 0.85724E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:30:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079160408E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718530738E+02 ( -0.35803E+00/electron) + hartree energy : 0.1167183480E+03 ( 0.24316E+01/electron) + exc-corr energy : -0.5060630848E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8886511878E+02 ( -0.42317E+01/ion) + + kinetic (planewave) : 0.1442640569E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268019207E+03 ( -0.68084E+01/electron) + V_nl (planewave) : -0.2625097702E+01 ( -0.54690E-01/electron) + V_Coul (planewave) : 0.2334366961E+03 ( 0.48633E+01/electron) + V_xc. (planewave) : -0.6545904192E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119123971E+01 + + orbital energies: + 0.1422097E+00 ( 3.870eV) + 0.1224426E+00 ( 3.332eV) + 0.1184402E+00 ( 3.223eV) + 0.1042805E+00 ( 2.838eV) + 0.1008334E+00 ( 2.744eV) + 0.9299772E-01 ( 2.531eV) + 0.8883321E-01 ( 2.417eV) + 0.8256666E-01 ( 2.247eV) + 0.7526269E-01 ( 2.048eV) + 0.6850415E-01 ( 1.864eV) + 0.5435527E-01 ( 1.479eV) + 0.3876103E-01 ( 1.055eV) + 0.3672292E-01 ( 0.999eV) + 0.3420864E-01 ( 0.931eV) + 0.1616310E-01 ( 0.440eV) + 0.1093378E-01 ( 0.298eV) + 0.1444871E-02 ( 0.039eV) + -0.1475405E-01 ( -0.401eV) + -0.1709518E-01 ( -0.465eV) + -0.3047916E-01 ( -0.829eV) + -0.6406319E-01 ( -1.743eV) + -0.6835405E-01 ( -1.860eV) + -0.7238219E-01 ( -1.970eV) + -0.9123106E-01 ( -2.483eV) + -0.9439950E-01 ( -2.569eV) + -0.9712862E-01 ( -2.643eV) + -0.1160693E+00 ( -3.158eV) + -0.1216337E+00 ( -3.310eV) + -0.1341221E+00 ( -3.650eV) + -0.1393135E+00 ( -3.791eV) + -0.1443470E+00 ( -3.928eV) + -0.1483887E+00 ( -4.038eV) + -0.1675292E+00 ( -4.559eV) + -0.1868824E+00 ( -5.085eV) + -0.2560840E+00 ( -6.968eV) + -0.2639115E+00 ( -7.181eV) + -0.5424940E+00 ( -14.762eV) + -0.5454349E+00 ( -14.842eV) + -0.5483656E+00 ( -14.922eV) + -0.5559328E+00 ( -15.128eV) + -0.6006257E+00 ( -16.344eV) + -0.6052433E+00 ( -16.470eV) + -0.6449358E+00 ( -17.550eV) + -0.6503648E+00 ( -17.697eV) + -0.6685480E+00 ( -18.192eV) + -0.6732266E+00 ( -18.320eV) + -0.7567844E+00 ( -20.593eV) + -0.7614899E+00 ( -20.721eV) + + Total PSPW energy : -0.2079160408E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1563, 0.2630 ) au +|mu| = 0.3143 au, 0.7989 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1563, 0.2630 ) au +|mu| = 0.3143 au, 0.7989 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548403E+01 + main loop : 0.652601E+02 + epilogue : 0.584261E-01 + total : 0.708026E+02 + cputime/step: 0.390779E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.365758E+00 0.219017E-02 + dot products : 0.203495E+02 0.121853E+00 + geodesic : 0.121409E+02 0.727001E-01 + ffm_dgemm : 0.363853E+01 0.217876E-01 + fmf_dgemm : 0.928778E+01 0.556155E-01 + m_diagonalize : 0.816193E-01 0.488738E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109346E+01 0.654766E-02 + local pseudopotentials : 0.126195E-02 0.755658E-05 + non-local pseudopotentials : 0.230884E+02 0.138254E+00 + hartree potentials : 0.379868E-01 0.227466E-03 + ion-ion interaction : 0.235419E+01 0.140969E-01 + structure factors : 0.472675E+00 0.283039E-02 + phase factors : 0.860691E-04 0.515384E-06 + masking and packing : 0.177685E+01 0.106398E-01 + queue fft : 0.169843E+02 0.101702E+00 + queue fft (serial) : 0.905999E+01 0.542515E-01 + queue fft (message passing): 0.694076E+01 0.415614E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:30:20 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:30:20 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996097188663 47.99999999999999 3.9028113370420670E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.961 -0.633 1.782 > + a2=< -0.336 14.030 0.226 > + a3=< -1.441 0.147 14.994 > + reciprocal: b1=< 0.774 0.017 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.182 b= 14.035 c= 15.064 + alpha= 88.388 beta= 82.938 gamma= 95.570 + omega= 1707.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3938 waves 3938 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55260519 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:30:26 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079151291E+03 -0.59457E-06 0.33693E-04 + 20 -0.2079151314E+03 -0.11055E-06 0.44834E-06 + 30 -0.2079151319E+03 -0.19866E-07 0.13498E-06 + 40 -0.2079151320E+03 -0.51041E-08 0.19171E-07 + 50 -0.2079151320E+03 -0.18335E-08 0.37287E-08 + 60 -0.2079151320E+03 -0.71064E-09 0.18989E-08 + 70 -0.2079151320E+03 -0.65164E-09 0.12436E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:31:22 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079151320E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1720713145E+02 ( -0.35848E+00/electron) + hartree energy : 0.1167560905E+03 ( 0.24324E+01/electron) + exc-corr energy : -0.5060016086E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8880289503E+02 ( -0.42287E+01/ion) + + kinetic (planewave) : 0.1442351741E+03 ( 0.30049E+01/electron) + V_local (planewave) : -0.3268821829E+03 ( -0.68100E+01/electron) + V_nl (planewave) : -0.2621157821E+01 ( -0.54607E-01/electron) + V_Coul (planewave) : 0.2335121810E+03 ( 0.48648E+01/electron) + V_xc. (planewave) : -0.6545114579E+02 ( -0.13636E+01/electron) + Virial Coefficient : -0.1119299135E+01 + + orbital energies: + 0.1416798E+00 ( 3.855eV) + 0.1221249E+00 ( 3.323eV) + 0.1181223E+00 ( 3.214eV) + 0.1041853E+00 ( 2.835eV) + 0.1005372E+00 ( 2.736eV) + 0.9264191E-01 ( 2.521eV) + 0.8839336E-01 ( 2.405eV) + 0.8219764E-01 ( 2.237eV) + 0.7508146E-01 ( 2.043eV) + 0.6825869E-01 ( 1.857eV) + 0.5446474E-01 ( 1.482eV) + 0.3848695E-01 ( 1.047eV) + 0.3653672E-01 ( 0.994eV) + 0.3388756E-01 ( 0.922eV) + 0.1602609E-01 ( 0.436eV) + 0.1085268E-01 ( 0.295eV) + 0.1365875E-02 ( 0.037eV) + -0.1490621E-01 ( -0.406eV) + -0.1744256E-01 ( -0.475eV) + -0.3079524E-01 ( -0.838eV) + -0.6433346E-01 ( -1.751eV) + -0.6864474E-01 ( -1.868eV) + -0.7250650E-01 ( -1.973eV) + -0.9132497E-01 ( -2.485eV) + -0.9465437E-01 ( -2.576eV) + -0.9724806E-01 ( -2.646eV) + -0.1161557E+00 ( -3.161eV) + -0.1217379E+00 ( -3.313eV) + -0.1343240E+00 ( -3.655eV) + -0.1396659E+00 ( -3.801eV) + -0.1445215E+00 ( -3.933eV) + -0.1486618E+00 ( -4.045eV) + -0.1676654E+00 ( -4.562eV) + -0.1870429E+00 ( -5.090eV) + -0.2563446E+00 ( -6.976eV) + -0.2641605E+00 ( -7.188eV) + -0.5427977E+00 ( -14.770eV) + -0.5457594E+00 ( -14.851eV) + -0.5487428E+00 ( -14.932eV) + -0.5562724E+00 ( -15.137eV) + -0.6007225E+00 ( -16.347eV) + -0.6053533E+00 ( -16.473eV) + -0.6451078E+00 ( -17.554eV) + -0.6505209E+00 ( -17.702eV) + -0.6688176E+00 ( -18.200eV) + -0.6734701E+00 ( -18.326eV) + -0.7570108E+00 ( -20.599eV) + -0.7616975E+00 ( -20.727eV) + + Total PSPW energy : -0.2079151320E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1558, 0.2624 ) au +|mu| = 0.3136 au, 0.7971 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1558, 0.2624 ) au +|mu| = 0.3136 au, 0.7971 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549099E+01 + main loop : 0.566335E+02 + epilogue : 0.598490E-01 + total : 0.621843E+02 + cputime/step: 0.393288E+00 ( 144 evalulations, 61 linesearches) + + +Time spent doing total step + FFTs : 0.317024E+00 0.220155E-02 + dot products : 0.173532E+02 0.120509E+00 + geodesic : 0.106185E+02 0.737395E-01 + ffm_dgemm : 0.312979E+01 0.217347E-01 + fmf_dgemm : 0.825321E+01 0.573140E-01 + m_diagonalize : 0.708470E-01 0.491993E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.947348E+00 0.657881E-02 + local pseudopotentials : 0.126195E-02 0.876354E-05 + non-local pseudopotentials : 0.200507E+02 0.139241E+00 + hartree potentials : 0.325778E-01 0.226234E-03 + ion-ion interaction : 0.207464E+01 0.144072E-01 + structure factors : 0.421728E+00 0.292867E-02 + phase factors : 0.867844E-04 0.602669E-06 + masking and packing : 0.151954E+01 0.105523E-01 + queue fft : 0.145902E+02 0.101321E+00 + queue fft (serial) : 0.786649E+01 0.546284E-01 + queue fft (message passing): 0.583693E+01 0.405343E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:31:22 2011 <<< +warning: line search wanted E= -207.919605 found E= -207.910222 Giving up search, set alpha= 0.02 + + -------- + Step 52 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.36044708 6.94016630 4.91463171 + 2 Si 14.0000 4.81275634 6.60905024 12.09014138 + 3 Si 14.0000 1.25147329 11.61537725 4.99484606 + 4 Si 14.0000 4.92173014 1.93383930 12.00992703 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25315537 11.52739404 16.07463188 + 7 Mg 12.0000 3.92004805 2.02182250 0.93014122 + 8 O 8.0000 1.12969090 11.59777019 2.31026764 + 9 O 8.0000 5.04351252 1.95144635 14.69450545 + 10 O 8.0000 5.15518604 8.93887160 3.08408502 + 11 O 8.0000 1.01801738 4.61034494 13.92068807 + 12 O 8.0000 1.23468187 6.92400221 2.23148300 + 13 O 8.0000 4.93852155 6.62521433 14.77329009 + 14 O 8.0000 -0.66045514 13.06955030 5.46835903 + 15 O 8.0000 6.83365856 0.47966624 11.53641406 + 16 O 8.0000 3.32412194 12.50322623 6.37530428 + 17 O 8.0000 2.84908149 1.04599031 10.62946881 + 18 O 8.0000 1.20164006 9.29767847 5.81058346 + 19 O 8.0000 4.97156336 4.25153807 11.19418963 + 20 H 1.0000 5.19936803 8.96125835 4.47895010 + 21 H 1.0000 0.97383539 4.58795819 12.52582299 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.956 -0.633 1.782 > + a2=< -0.341 14.029 0.231 > + a3=< -1.441 0.153 14.992 > + a= 8.178 b= 14.035 c= 15.062 + alpha= 88.346 beta= 82.934 gamma= 95.594 + omega= 1706.0 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:31:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993406059828 48.00000000000000 6.5939401721948343E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.633 1.782 > + a2=< -0.341 14.029 0.231 > + a3=< -1.441 0.153 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.062 + alpha= 88.346 beta= 82.934 gamma= 95.594 + omega= 1706.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55225177 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:31:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079162059E+03 -0.42674E-06 0.18576E-04 + 20 -0.2079162077E+03 -0.89284E-07 0.38314E-06 + 30 -0.2079162081E+03 -0.15659E-07 0.10141E-06 + 40 -0.2079162082E+03 -0.36758E-08 0.14120E-07 + 50 -0.2079162082E+03 -0.11822E-08 0.21379E-08 + 60 -0.2079162082E+03 -0.98210E-09 0.51021E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:32:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079162082E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719134563E+02 ( -0.35815E+00/electron) + hartree energy : 0.1167276104E+03 ( 0.24318E+01/electron) + exc-corr energy : -0.5060481084E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884956138E+02 ( -0.42309E+01/ion) + + kinetic (planewave) : 0.1442577024E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3268222764E+03 ( -0.68088E+01/electron) + V_nl (planewave) : -0.2624872426E+01 ( -0.54685E-01/electron) + V_Coul (planewave) : 0.2334552208E+03 ( 0.48637E+01/electron) + V_xc. (planewave) : -0.6545712008E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119171076E+01 + + orbital energies: + 0.1420892E+00 ( 3.866eV) + 0.1223509E+00 ( 3.329eV) + 0.1183539E+00 ( 3.221eV) + 0.1042088E+00 ( 2.836eV) + 0.1007596E+00 ( 2.742eV) + 0.9291191E-01 ( 2.528eV) + 0.8871614E-01 ( 2.414eV) + 0.8248423E-01 ( 2.245eV) + 0.7519558E-01 ( 2.046eV) + 0.6842225E-01 ( 1.862eV) + 0.5432627E-01 ( 1.478eV) + 0.3868786E-01 ( 1.053eV) + 0.3668472E-01 ( 0.998eV) + 0.3414421E-01 ( 0.929eV) + 0.1611441E-01 ( 0.438eV) + 0.1089485E-01 ( 0.296eV) + 0.1402144E-02 ( 0.038eV) + -0.1481880E-01 ( -0.403eV) + -0.1717667E-01 ( -0.467eV) + -0.3056103E-01 ( -0.832eV) + -0.6411249E-01 ( -1.745eV) + -0.6841192E-01 ( -1.862eV) + -0.7239338E-01 ( -1.970eV) + -0.9129284E-01 ( -2.484eV) + -0.9445179E-01 ( -2.570eV) + -0.9715140E-01 ( -2.644eV) + -0.1161079E+00 ( -3.159eV) + -0.1216942E+00 ( -3.311eV) + -0.1342017E+00 ( -3.652eV) + -0.1393547E+00 ( -3.792eV) + -0.1443897E+00 ( -3.929eV) + -0.1484287E+00 ( -4.039eV) + -0.1675723E+00 ( -4.560eV) + -0.1869402E+00 ( -5.087eV) + -0.2561751E+00 ( -6.971eV) + -0.2639954E+00 ( -7.184eV) + -0.5425695E+00 ( -14.764eV) + -0.5455182E+00 ( -14.844eV) + -0.5484558E+00 ( -14.924eV) + -0.5560259E+00 ( -15.130eV) + -0.6006495E+00 ( -16.345eV) + -0.6052711E+00 ( -16.470eV) + -0.6449921E+00 ( -17.551eV) + -0.6504184E+00 ( -17.699eV) + -0.6686142E+00 ( -18.194eV) + -0.6732900E+00 ( -18.321eV) + -0.7568391E+00 ( -20.595eV) + -0.7615459E+00 ( -20.723eV) + + Total PSPW energy : -0.2079162082E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0725, 0.1561, 0.2631 ) au +|mu| = 0.3144 au, 0.7991 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0725, 0.1561, 0.2631 ) au +|mu| = 0.3144 au, 0.7991 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10124 0.05629 -0.00512 ) + ( 0.07734 0.00346 -0.07675 ) + ( 0.01370 -0.07164 0.01170 ) + =================================================== + |S| = 0.17546E+00 + pressure = 0.388E-01 au + = 0.114E+02 Mbar + = 0.114E+04 GPa + = 0.113E+08 atm + + + dE/da = 0.09549 + dE/db = 0.00092 + dE/dc = 0.01135 + dE/dalpha = 1.16492 + dE/dbeta = 0.08662 + dE/dgamma = -0.69690 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554409E+01 + main loop : 0.561001E+02 + epilogue : 0.576050E-01 + total : 0.617018E+02 + cputime/step: 0.456099E+00 ( 123 evalulations, 52 linesearches) + + +Time spent doing total step + FFTs : 0.323828E+00 0.263275E-02 + dot products : 0.158528E+02 0.128885E+00 + geodesic : 0.845373E+01 0.687295E-01 + ffm_dgemm : 0.268060E+01 0.217935E-01 + fmf_dgemm : 0.664630E+01 0.540350E-01 + m_diagonalize : 0.606909E-01 0.493422E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.810895E+00 0.659264E-02 + local pseudopotentials : 0.928807E-02 0.755128E-04 + non-local pseudopotentials : 0.183104E+02 0.148865E+00 + hartree potentials : 0.281239E-01 0.228649E-03 + ion-ion interaction : 0.272126E+01 0.221240E-01 + structure factors : 0.393115E+00 0.319605E-02 + phase factors : 0.820160E-04 0.666797E-06 + masking and packing : 0.131305E+01 0.106752E-01 + queue fft : 0.125145E+02 0.101744E+00 + queue fft (serial) : 0.673319E+01 0.547414E-01 + queue fft (message passing): 0.506333E+01 0.411653E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:32:24 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 52 -207.91620818 1.2D-03 0.10124 0.02068 0.00041 0.00201 12248.8 + ok + + Forcing step in negative mode 1 eval=-9.5D+00 grad= 7.7D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-4.0D+00 grad= 2.4D-03 step=-9.0D-03 + Taking step in negative mode 3 eval=-1.5D+00 grad= 9.9D-02 step=-6.7D-02 + Limiting step in negative mode 4 eval=-2.2D-01 grad=-7.5D-02 step= 9.0D-02 + Limiting step in negative mode 5 eval=-1.5D-01 grad=-6.8D-02 step= 9.0D-02 + Limiting step in negative mode 6 eval=-1.5D-01 grad= 6.7D-02 step=-9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.50 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:32:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99943938636860 48.00000000000000 5.6061363140003095E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.921 -0.638 1.780 > + a2=< -0.380 14.024 0.278 > + a3=< -1.441 0.200 14.976 > + reciprocal: b1=< 0.778 0.020 0.075 > + b2=< 0.037 0.449 -0.002 > + b3=< -0.093 -0.011 0.411 > + lattice: a= 8.144 b= 14.032 c= 15.046 + alpha= 87.958 beta= 82.913 gamma= 95.757 + omega= 1695.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3906 waves 3906 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3906 waves 3906 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54990558 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:32:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078887423E+03 -0.14781E-04 0.10336E-02 + 20 -0.2078888006E+03 -0.34961E-05 0.12320E-04 + 30 -0.2078888191E+03 -0.97646E-06 0.57589E-05 + 40 -0.2078888256E+03 -0.49861E-06 0.84536E-06 + 50 -0.2078888284E+03 -0.14137E-06 0.51555E-06 + 60 -0.2078888291E+03 -0.43238E-07 0.14990E-06 + 70 -0.2078888294E+03 -0.11825E-07 0.28627E-07 + 80 -0.2078888294E+03 -0.33796E-08 0.37063E-08 + 90 -0.2078888295E+03 -0.15400E-08 0.27857E-08 + 100 -0.2078888295E+03 -0.11690E-08 0.15189E-08 + 110 -0.2078888295E+03 -0.96985E-09 0.98987E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:34:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078888295E+03 ( -0.98995E+01/ion) + total orbital energy: -0.1708335234E+02 ( -0.35590E+00/electron) + hartree energy : 0.1164106296E+03 ( 0.24252E+01/electron) + exc-corr energy : -0.5063184202E+02 ( -0.10548E+01/electron) + ion-ion energy : -0.8925450752E+02 ( -0.42502E+01/ion) + + kinetic (planewave) : 0.1443343320E+03 ( 0.30070E+01/electron) + V_local (planewave) : -0.3261478370E+03 ( -0.67947E+01/electron) + V_nl (planewave) : -0.2599604569E+01 ( -0.54158E-01/electron) + V_Coul (planewave) : 0.2328212591E+03 ( 0.48504E+01/electron) + V_xc. (planewave) : -0.6549150196E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118359590E+01 + + orbital energies: + 0.1451238E+00 ( 3.949eV) + 0.1244248E+00 ( 3.386eV) + 0.1201367E+00 ( 3.269eV) + 0.1050579E+00 ( 2.859eV) + 0.1022179E+00 ( 2.782eV) + 0.9492425E-01 ( 2.583eV) + 0.9122608E-01 ( 2.482eV) + 0.8416252E-01 ( 2.290eV) + 0.7615876E-01 ( 2.072eV) + 0.7017008E-01 ( 1.909eV) + 0.5471506E-01 ( 1.489eV) + 0.4026429E-01 ( 1.096eV) + 0.3773566E-01 ( 1.027eV) + 0.3551382E-01 ( 0.966eV) + 0.1713742E-01 ( 0.466eV) + 0.1177136E-01 ( 0.320eV) + 0.2418263E-02 ( 0.066eV) + -0.1350632E-01 ( -0.368eV) + -0.1541221E-01 ( -0.419eV) + -0.2873550E-01 ( -0.782eV) + -0.6260489E-01 ( -1.704eV) + -0.6718743E-01 ( -1.828eV) + -0.7214978E-01 ( -1.963eV) + -0.9117420E-01 ( -2.481eV) + -0.9318926E-01 ( -2.536eV) + -0.9703910E-01 ( -2.641eV) + -0.1156683E+00 ( -3.148eV) + -0.1209413E+00 ( -3.291eV) + -0.1334957E+00 ( -3.633eV) + -0.1382438E+00 ( -3.762eV) + -0.1437693E+00 ( -3.912eV) + -0.1474903E+00 ( -4.013eV) + -0.1670530E+00 ( -4.546eV) + -0.1864000E+00 ( -5.072eV) + -0.2544137E+00 ( -6.923eV) + -0.2624089E+00 ( -7.141eV) + -0.5412267E+00 ( -14.728eV) + -0.5441060E+00 ( -14.806eV) + -0.5467384E+00 ( -14.878eV) + -0.5542913E+00 ( -15.083eV) + -0.6006550E+00 ( -16.345eV) + -0.6052222E+00 ( -16.469eV) + -0.6449565E+00 ( -17.550eV) + -0.6504367E+00 ( -17.699eV) + -0.6676739E+00 ( -18.168eV) + -0.6724533E+00 ( -18.299eV) + -0.7557257E+00 ( -20.565eV) + -0.7604664E+00 ( -20.694eV) + + Total PSPW energy : -0.2078888295E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0664, 0.1550, 0.2641 ) au +|mu| = 0.3134 au, 0.7964 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0664, 0.1550, 0.2641 ) au +|mu| = 0.3134 au, 0.7964 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551506E+01 + main loop : 0.939064E+02 + epilogue : 0.620508E-01 + total : 0.994835E+02 + cputime/step: 0.396230E+00 ( 237 evalulations, 103 linesearches) + + +Time spent doing total step + FFTs : 0.519113E+00 0.219035E-02 + dot products : 0.290741E+02 0.122675E+00 + geodesic : 0.185697E+02 0.783530E-01 + ffm_dgemm : 0.520823E+01 0.219757E-01 + fmf_dgemm : 0.138284E+02 0.583478E-01 + m_diagonalize : 0.118786E+00 0.501207E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.155976E+01 0.658128E-02 + local pseudopotentials : 0.122499E-02 0.516875E-05 + non-local pseudopotentials : 0.328424E+02 0.138576E+00 + hartree potentials : 0.541790E-01 0.228603E-03 + ion-ion interaction : 0.325868E+01 0.137497E-01 + structure factors : 0.659876E+00 0.278429E-02 + phase factors : 0.817776E-04 0.345053E-06 + masking and packing : 0.248898E+01 0.105020E-01 + queue fft : 0.239524E+02 0.101065E+00 + queue fft (serial) : 0.129191E+02 0.545111E-01 + queue fft (message passing): 0.959522E+01 0.404862E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:34:04 2011 <<< + Line search: + step= 0.50 grad=-2.7D-02 hess= 1.6D-01 energy= -207.888829 mode=bracket + new step= 0.08 predicted energy= -207.917295 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:34:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998121206760 47.99999999999999 1.8787932397401619E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.348 14.028 0.238 > + a3=< -1.441 0.161 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.060 + alpha= 88.283 beta= 82.931 gamma= 95.621 + omega= 1704.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3932 waves 3932 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3932 waves 3932 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55186837 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:34:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079133756E+03 -0.10771E-04 0.80207E-03 + 20 -0.2079134153E+03 -0.22460E-05 0.78697E-05 + 30 -0.2079134268E+03 -0.59841E-06 0.36844E-05 + 40 -0.2079134307E+03 -0.30055E-06 0.49508E-06 + 50 -0.2079134325E+03 -0.94045E-07 0.33274E-06 + 60 -0.2079134330E+03 -0.25971E-07 0.97257E-07 + 70 -0.2079134331E+03 -0.73952E-08 0.20904E-07 + 80 -0.2079134332E+03 -0.21681E-08 0.28495E-08 + 90 -0.2079134332E+03 -0.98818E-09 0.88052E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:35:29 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079134332E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717731467E+02 ( -0.35786E+00/electron) + hartree energy : 0.1166738758E+03 ( 0.24307E+01/electron) + exc-corr energy : -0.5060912939E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8891572948E+02 ( -0.42341E+01/ion) + + kinetic (planewave) : 0.1442726018E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267119694E+03 ( -0.68065E+01/electron) + V_nl (planewave) : -0.2623082498E+01 ( -0.54648E-01/electron) + V_Coul (planewave) : 0.2333477516E+03 ( 0.48614E+01/electron) + V_xc. (planewave) : -0.6546261617E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119061516E+01 + + orbital energies: + 0.1426380E+00 ( 3.881eV) + 0.1225267E+00 ( 3.334eV) + 0.1184465E+00 ( 3.223eV) + 0.1041848E+00 ( 2.835eV) + 0.1009782E+00 ( 2.748eV) + 0.9328449E-01 ( 2.538eV) + 0.8910174E-01 ( 2.425eV) + 0.8285710E-01 ( 2.255eV) + 0.7521985E-01 ( 2.047eV) + 0.6874247E-01 ( 1.871eV) + 0.5444009E-01 ( 1.481eV) + 0.3894840E-01 ( 1.060eV) + 0.3694696E-01 ( 1.005eV) + 0.3427086E-01 ( 0.933eV) + 0.1643074E-01 ( 0.447eV) + 0.1107740E-01 ( 0.301eV) + 0.1597707E-02 ( 0.043eV) + -0.1463769E-01 ( -0.398eV) + -0.1696740E-01 ( -0.462eV) + -0.3044259E-01 ( -0.828eV) + -0.6374315E-01 ( -1.735eV) + -0.6831809E-01 ( -1.859eV) + -0.7237303E-01 ( -1.969eV) + -0.9133912E-01 ( -2.485eV) + -0.9420142E-01 ( -2.563eV) + -0.9719139E-01 ( -2.645eV) + -0.1160784E+00 ( -3.159eV) + -0.1216529E+00 ( -3.310eV) + -0.1342340E+00 ( -3.653eV) + -0.1392917E+00 ( -3.790eV) + -0.1444395E+00 ( -3.930eV) + -0.1483857E+00 ( -4.038eV) + -0.1676294E+00 ( -4.561eV) + -0.1869719E+00 ( -5.088eV) + -0.2558646E+00 ( -6.962eV) + -0.2637149E+00 ( -7.176eV) + -0.5422610E+00 ( -14.756eV) + -0.5452292E+00 ( -14.837eV) + -0.5482015E+00 ( -14.917eV) + -0.5558934E+00 ( -15.127eV) + -0.6005903E+00 ( -16.343eV) + -0.6052072E+00 ( -16.469eV) + -0.6452066E+00 ( -17.557eV) + -0.6506658E+00 ( -17.706eV) + -0.6685143E+00 ( -18.191eV) + -0.6732160E+00 ( -18.319eV) + -0.7565808E+00 ( -20.588eV) + -0.7613065E+00 ( -20.716eV) + + Total PSPW energy : -0.2079134332E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0708, 0.1552, 0.2627 ) au +|mu| = 0.3133 au, 0.7962 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0708, 0.1552, 0.2627 ) au +|mu| = 0.3133 au, 0.7962 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551570E+01 + main loop : 0.800983E+02 + epilogue : 0.611880E-01 + total : 0.856752E+02 + cputime/step: 0.400491E+00 ( 200 evalulations, 87 linesearches) + + +Time spent doing total step + FFTs : 0.440408E+00 0.220204E-02 + dot products : 0.256093E+02 0.128046E+00 + geodesic : 0.148875E+02 0.744377E-01 + ffm_dgemm : 0.465095E+01 0.232547E-01 + fmf_dgemm : 0.111492E+02 0.557461E-01 + m_diagonalize : 0.100547E+00 0.502733E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.131656E+01 0.658282E-02 + local pseudopotentials : 0.128603E-02 0.643015E-05 + non-local pseudopotentials : 0.284715E+02 0.142357E+00 + hartree potentials : 0.458300E-01 0.229150E-03 + ion-ion interaction : 0.266615E+01 0.133308E-01 + structure factors : 0.558979E+00 0.279489E-02 + phase factors : 0.791550E-04 0.395775E-06 + masking and packing : 0.219406E+01 0.109703E-01 + queue fft : 0.209457E+02 0.104728E+00 + queue fft (serial) : 0.110409E+02 0.552047E-01 + queue fft (message passing): 0.867999E+01 0.433999E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:35:29 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:35:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998093492706 47.99999999999999 1.9065072940804839E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.955 -0.633 1.782 > + a2=< -0.343 14.029 0.233 > + a3=< -1.441 0.155 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.176 b= 14.035 c= 15.061 + alpha= 88.330 beta= 82.933 gamma= 95.601 + omega= 1705.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55215593 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:35:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079160367E+03 -0.64182E-06 0.24505E-04 + 20 -0.2079160404E+03 -0.22941E-06 0.80839E-06 + 30 -0.2079160416E+03 -0.57510E-07 0.24104E-06 + 40 -0.2079160420E+03 -0.24813E-07 0.46309E-07 + 50 -0.2079160421E+03 -0.11592E-07 0.21243E-07 + 60 -0.2079160422E+03 -0.40577E-08 0.16274E-07 + 70 -0.2079160422E+03 -0.10609E-08 0.15071E-08 + 80 -0.2079160422E+03 -0.99955E-09 0.98763E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:36:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079160422E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718622257E+02 ( -0.35805E+00/electron) + hartree energy : 0.1167164087E+03 ( 0.24316E+01/electron) + exc-corr energy : -0.5060616444E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8886610241E+02 ( -0.42317E+01/ion) + + kinetic (planewave) : 0.1442632311E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3267984768E+03 ( -0.68083E+01/electron) + V_nl (planewave) : -0.2624938287E+01 ( -0.54686E-01/electron) + V_Coul (planewave) : 0.2334328173E+03 ( 0.48632E+01/electron) + V_xc. (planewave) : -0.6545885588E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119130997E+01 + + orbital energies: + 0.1421966E+00 ( 3.869eV) + 0.1224262E+00 ( 3.331eV) + 0.1184309E+00 ( 3.223eV) + 0.1042667E+00 ( 2.837eV) + 0.1008199E+00 ( 2.743eV) + 0.9298683E-01 ( 2.530eV) + 0.8882871E-01 ( 2.417eV) + 0.8255466E-01 ( 2.246eV) + 0.7525032E-01 ( 2.048eV) + 0.6849331E-01 ( 1.864eV) + 0.5434550E-01 ( 1.479eV) + 0.3875441E-01 ( 1.055eV) + 0.3671241E-01 ( 0.999eV) + 0.3420065E-01 ( 0.931eV) + 0.1615499E-01 ( 0.440eV) + 0.1092693E-01 ( 0.297eV) + 0.1438748E-02 ( 0.039eV) + -0.1476109E-01 ( -0.402eV) + -0.1710102E-01 ( -0.465eV) + -0.3048470E-01 ( -0.830eV) + -0.6407018E-01 ( -1.743eV) + -0.6836305E-01 ( -1.860eV) + -0.7238714E-01 ( -1.970eV) + -0.9123868E-01 ( -2.483eV) + -0.9440437E-01 ( -2.569eV) + -0.9713562E-01 ( -2.643eV) + -0.1160763E+00 ( -3.159eV) + -0.1216419E+00 ( -3.310eV) + -0.1341331E+00 ( -3.650eV) + -0.1393252E+00 ( -3.791eV) + -0.1443546E+00 ( -3.928eV) + -0.1483980E+00 ( -4.038eV) + -0.1675423E+00 ( -4.559eV) + -0.1868929E+00 ( -5.086eV) + -0.2560984E+00 ( -6.969eV) + -0.2639212E+00 ( -7.182eV) + -0.5425054E+00 ( -14.762eV) + -0.5454466E+00 ( -14.842eV) + -0.5483783E+00 ( -14.922eV) + -0.5559398E+00 ( -15.128eV) + -0.6006332E+00 ( -16.344eV) + -0.6052504E+00 ( -16.470eV) + -0.6449510E+00 ( -17.550eV) + -0.6503713E+00 ( -17.698eV) + -0.6685600E+00 ( -18.193eV) + -0.6732355E+00 ( -18.320eV) + -0.7567988E+00 ( -20.594eV) + -0.7614989E+00 ( -20.722eV) + + Total PSPW energy : -0.2079160422E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1562, 0.2627 ) au +|mu| = 0.3141 au, 0.7983 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1562, 0.2627 ) au +|mu| = 0.3141 au, 0.7983 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554225E+01 + main loop : 0.656332E+02 + epilogue : 0.573950E-01 + total : 0.712328E+02 + cputime/step: 0.407660E+00 ( 161 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.357802E+00 0.222237E-02 + dot products : 0.203212E+02 0.126219E+00 + geodesic : 0.123417E+02 0.766562E-01 + ffm_dgemm : 0.383066E+01 0.237929E-01 + fmf_dgemm : 0.926467E+01 0.575445E-01 + m_diagonalize : 0.823998E-01 0.511800E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106165E+01 0.659407E-02 + local pseudopotentials : 0.126910E-02 0.788262E-05 + non-local pseudopotentials : 0.230504E+02 0.143170E+00 + hartree potentials : 0.372396E-01 0.231302E-03 + ion-ion interaction : 0.236824E+01 0.147096E-01 + structure factors : 0.475386E+00 0.295271E-02 + phase factors : 0.789165E-04 0.490165E-06 + masking and packing : 0.182674E+01 0.113462E-01 + queue fft : 0.170782E+02 0.106076E+00 + queue fft (serial) : 0.889140E+01 0.552261E-01 + queue fft (message passing): 0.720263E+01 0.447368E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:36:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:36:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99997974597331 48.00000000000000 2.0254026686927773E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.957 -0.633 1.782 > + a2=< -0.340 14.029 0.229 > + a3=< -1.441 0.152 14.993 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.179 b= 14.035 c= 15.063 + alpha= 88.362 beta= 82.935 gamma= 95.588 + omega= 1706.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55234761 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:36:46 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079156781E+03 -0.13494E-06 0.84384E-05 + 20 -0.2079156786E+03 -0.17938E-07 0.52088E-07 + 30 -0.2079156786E+03 -0.29437E-08 0.15527E-07 + 40 -0.2079156786E+03 -0.65448E-09 0.18314E-08 + 50 -0.2079156786E+03 -0.58836E-09 0.10027E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:37:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079156786E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1719565355E+02 ( -0.35824E+00/electron) + hartree energy : 0.1167388900E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060332541E+02 ( -0.10542E+01/electron) + ion-ion energy : -0.8883302102E+02 ( -0.42301E+01/ion) + + kinetic (planewave) : 0.1442508676E+03 ( 0.30052E+01/electron) + V_local (planewave) : -0.3268450192E+03 ( -0.68093E+01/electron) + V_nl (planewave) : -0.2624070579E+01 ( -0.54668E-01/electron) + V_Coul (planewave) : 0.2334777800E+03 ( 0.48641E+01/electron) + V_xc. (planewave) : -0.6545521133E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119206587E+01 + + orbital energies: + 0.1419862E+00 ( 3.864eV) + 0.1222722E+00 ( 3.327eV) + 0.1182441E+00 ( 3.218eV) + 0.1042803E+00 ( 2.838eV) + 0.1006804E+00 ( 2.740eV) + 0.9282005E-01 ( 2.526eV) + 0.8862455E-01 ( 2.412eV) + 0.8237391E-01 ( 2.242eV) + 0.7514787E-01 ( 2.045eV) + 0.6836434E-01 ( 1.860eV) + 0.5442442E-01 ( 1.481eV) + 0.3867864E-01 ( 1.053eV) + 0.3662166E-01 ( 0.997eV) + 0.3399487E-01 ( 0.925eV) + 0.1608315E-01 ( 0.438eV) + 0.1090354E-01 ( 0.297eV) + 0.1418793E-02 ( 0.039eV) + -0.1483006E-01 ( -0.404eV) + -0.1724378E-01 ( -0.469eV) + -0.3063229E-01 ( -0.834eV) + -0.6415951E-01 ( -1.746eV) + -0.6850408E-01 ( -1.864eV) + -0.7245865E-01 ( -1.972eV) + -0.9129256E-01 ( -2.484eV) + -0.9450593E-01 ( -2.572eV) + -0.9717777E-01 ( -2.644eV) + -0.1161201E+00 ( -3.160eV) + -0.1217000E+00 ( -3.312eV) + -0.1341836E+00 ( -3.651eV) + -0.1394461E+00 ( -3.795eV) + -0.1443868E+00 ( -3.929eV) + -0.1485114E+00 ( -4.041eV) + -0.1675930E+00 ( -4.560eV) + -0.1869624E+00 ( -5.088eV) + -0.2562153E+00 ( -6.972eV) + -0.2640239E+00 ( -7.185eV) + -0.5426390E+00 ( -14.766eV) + -0.5455959E+00 ( -14.847eV) + -0.5485505E+00 ( -14.927eV) + -0.5561252E+00 ( -15.133eV) + -0.6006690E+00 ( -16.345eV) + -0.6052975E+00 ( -16.471eV) + -0.6450133E+00 ( -17.552eV) + -0.6504409E+00 ( -17.700eV) + -0.6686713E+00 ( -18.196eV) + -0.6733444E+00 ( -18.323eV) + -0.7568728E+00 ( -20.596eV) + -0.7615786E+00 ( -20.724eV) + + Total PSPW energy : -0.2079156786E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1559, 0.2627 ) au +|mu| = 0.3139 au, 0.7978 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1559, 0.2627 ) au +|mu| = 0.3139 au, 0.7978 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553660E+01 + main loop : 0.379184E+02 + epilogue : 0.577071E-01 + total : 0.435127E+02 + cputime/step: 0.394983E+00 ( 96 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.214142E+00 0.223065E-02 + dot products : 0.116656E+02 0.121516E+00 + geodesic : 0.674103E+01 0.702190E-01 + ffm_dgemm : 0.213148E+01 0.222029E-01 + fmf_dgemm : 0.541791E+01 0.564366E-01 + m_diagonalize : 0.487156E-01 0.507454E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.631638E+00 0.657956E-02 + local pseudopotentials : 0.125623E-02 0.130857E-04 + non-local pseudopotentials : 0.135983E+02 0.141649E+00 + hartree potentials : 0.222838E-01 0.232123E-03 + ion-ion interaction : 0.148109E+01 0.154280E-01 + structure factors : 0.288690E+00 0.300719E-02 + phase factors : 0.810623E-04 0.844399E-06 + masking and packing : 0.103739E+01 0.108061E-01 + queue fft : 0.985598E+01 0.102666E+00 + queue fft (serial) : 0.526590E+01 0.548531E-01 + queue fft (message passing): 0.400704E+01 0.417400E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:37:24 2011 <<< +warning: line search wanted E= -207.917295 found E= -207.913433 Giving up search, set alpha= 0.01 + + -------- + Step 53 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35987883 6.94036813 4.91501840 + 2 Si 14.0000 4.81183304 6.60960063 12.09036663 + 3 Si 14.0000 1.25064207 11.61554524 4.99555866 + 4 Si 14.0000 4.92106980 1.93442351 12.00982637 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.25214979 11.52821255 16.07509864 + 7 Mg 12.0000 3.91956208 2.02175621 0.93028638 + 8 O 8.0000 1.12889307 11.59777768 2.31103780 + 9 O 8.0000 5.04281880 1.95219108 14.69434722 + 10 O 8.0000 5.15416644 8.93884212 3.08467571 + 11 O 8.0000 1.01754543 4.61112664 13.92070931 + 12 O 8.0000 1.23414727 6.92404370 2.23192729 + 13 O 8.0000 4.93756460 6.62592505 14.77345773 + 14 O 8.0000 -0.66119879 13.06978551 5.46915166 + 15 O 8.0000 6.83291066 0.48018325 11.53623337 + 16 O 8.0000 3.32303733 12.50341506 6.37606120 + 17 O 8.0000 2.84867454 1.04655370 10.62932382 + 18 O 8.0000 1.20094203 9.29791826 5.81111489 + 19 O 8.0000 4.97076984 4.25205050 11.19427013 + 20 H 1.0000 5.19833207 8.96131267 4.47951170 + 21 H 1.0000 0.97337979 4.58865609 12.52587333 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.955 -0.633 1.782 > + a2=< -0.342 14.029 0.232 > + a3=< -1.441 0.154 14.992 > + a= 8.177 b= 14.035 c= 15.062 + alpha= 88.338 beta= 82.934 gamma= 95.598 + omega= 1705.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:37:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996383461841 48.00000000000001 3.6165381594344126E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.955 -0.633 1.782 > + a2=< -0.342 14.029 0.232 > + a3=< -1.441 0.154 14.992 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.177 b= 14.035 c= 15.062 + alpha= 88.338 beta= 82.934 gamma= 95.598 + omega= 1705.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55220385 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:37:30 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079164793E+03 -0.92696E-07 0.43853E-05 + 20 -0.2079164796E+03 -0.16549E-07 0.47516E-07 + 30 -0.2079164797E+03 -0.25354E-08 0.11642E-07 + 40 -0.2079164797E+03 -0.65295E-09 0.17488E-08 + 50 -0.2079164797E+03 -0.57257E-09 0.97770E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:38:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079164797E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718879182E+02 ( -0.35810E+00/electron) + hartree energy : 0.1167223813E+03 ( 0.24317E+01/electron) + exc-corr energy : -0.5060556296E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885783182E+02 ( -0.42313E+01/ion) + + kinetic (planewave) : 0.1442616648E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268113653E+03 ( -0.68086E+01/electron) + V_nl (planewave) : -0.2625765746E+01 ( -0.54703E-01/electron) + V_Coul (planewave) : 0.2334447625E+03 ( 0.48634E+01/electron) + V_xc. (planewave) : -0.6545808815E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119150100E+01 + + orbital energies: + 0.1421410E+00 ( 3.868eV) + 0.1223922E+00 ( 3.330eV) + 0.1183921E+00 ( 3.222eV) + 0.1042346E+00 ( 2.836eV) + 0.1007864E+00 ( 2.743eV) + 0.9295533E-01 ( 2.529eV) + 0.8876270E-01 ( 2.415eV) + 0.8251473E-01 ( 2.245eV) + 0.7522181E-01 ( 2.047eV) + 0.6845929E-01 ( 1.863eV) + 0.5433713E-01 ( 1.479eV) + 0.3872485E-01 ( 1.054eV) + 0.3670281E-01 ( 0.999eV) + 0.3417651E-01 ( 0.930eV) + 0.1613068E-01 ( 0.439eV) + 0.1091232E-01 ( 0.297eV) + 0.1422217E-02 ( 0.039eV) + -0.1479412E-01 ( -0.403eV) + -0.1713777E-01 ( -0.466eV) + -0.3051963E-01 ( -0.830eV) + -0.6409604E-01 ( -1.744eV) + -0.6838797E-01 ( -1.861eV) + -0.7239057E-01 ( -1.970eV) + -0.9128409E-01 ( -2.484eV) + -0.9443063E-01 ( -2.570eV) + -0.9714236E-01 ( -2.643eV) + -0.1160944E+00 ( -3.159eV) + -0.1216732E+00 ( -3.311eV) + -0.1341802E+00 ( -3.651eV) + -0.1393361E+00 ( -3.792eV) + -0.1443668E+00 ( -3.928eV) + -0.1484106E+00 ( -4.038eV) + -0.1675597E+00 ( -4.560eV) + -0.1869265E+00 ( -5.087eV) + -0.2561370E+00 ( -6.970eV) + -0.2639605E+00 ( -7.183eV) + -0.5425335E+00 ( -14.763eV) + -0.5454791E+00 ( -14.843eV) + -0.5484070E+00 ( -14.923eV) + -0.5559757E+00 ( -15.129eV) + -0.6006398E+00 ( -16.344eV) + -0.6052601E+00 ( -16.470eV) + -0.6449704E+00 ( -17.551eV) + -0.6503957E+00 ( -17.698eV) + -0.6685839E+00 ( -18.193eV) + -0.6732615E+00 ( -18.321eV) + -0.7568103E+00 ( -20.594eV) + -0.7615173E+00 ( -20.722eV) + + Total PSPW energy : -0.2079164797E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1561, 0.2631 ) au +|mu| = 0.3144 au, 0.7991 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1561, 0.2631 ) au +|mu| = 0.3144 au, 0.7991 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10093 0.05623 -0.00511 ) + ( 0.07728 0.00338 -0.07668 ) + ( 0.01365 -0.07158 0.01160 ) + =================================================== + |S| = 0.17517E+00 + pressure = 0.386E-01 au + = 0.114E+02 Mbar + = 0.114E+04 GPa + = 0.112E+08 atm + + + dE/da = 0.09518 + dE/db = 0.00082 + dE/dc = 0.01125 + dE/dalpha = 1.16389 + dE/dbeta = 0.08652 + dE/dgamma = -0.69621 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555745E+01 + main loop : 0.464020E+02 + epilogue : 0.599120E-01 + total : 0.520193E+02 + cputime/step: 0.473490E+00 ( 98 evalulations, 41 linesearches) + + +Time spent doing total step + FFTs : 0.270498E+00 0.276019E-02 + dot products : 0.127298E+02 0.129896E+00 + geodesic : 0.653410E+01 0.666744E-01 + ffm_dgemm : 0.208923E+01 0.213187E-01 + fmf_dgemm : 0.524078E+01 0.534774E-01 + m_diagonalize : 0.485599E-01 0.495509E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.646151E+00 0.659338E-02 + local pseudopotentials : 0.946784E-02 0.966106E-04 + non-local pseudopotentials : 0.149287E+02 0.152334E+00 + hartree potentials : 0.224693E-01 0.229278E-03 + ion-ion interaction : 0.242458E+01 0.247406E-01 + structure factors : 0.332513E+00 0.339299E-02 + phase factors : 0.801086E-04 0.817435E-06 + masking and packing : 0.106470E+01 0.108642E-01 + queue fft : 0.999726E+01 0.102013E+00 + queue fft (serial) : 0.537920E+01 0.548898E-01 + queue fft (message passing): 0.404534E+01 0.412790E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:38:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 53 -207.91647972 -2.7D-04 0.10093 0.02064 0.00021 0.00098 12600.8 + ok ok + + Forcing step in negative mode 1 eval=-8.8D+00 grad= 7.6D-02 step=-9.0D-03 + Forcing step in negative mode 2 eval=-3.9D+00 grad= 2.7D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-4.2D-01 grad= 9.3D-02 step=-9.0D-02 + Limiting step in negative mode 4 eval=-1.8D-01 grad=-7.5D-02 step= 9.0D-02 + Limiting step in negative mode 5 eval=-1.3D-01 grad= 4.2D-02 step=-9.0D-02 + Limiting step in negative mode 6 eval=-1.3D-01 grad=-9.2D-02 step= 9.0D-02 + Restricting overall step due to uphill motion. alpha= 0.90 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:38:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99893874653479 47.99999999999999 1.0612534652096883E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.865 -0.642 1.779 > + a2=< -0.434 14.020 0.283 > + a3=< -1.441 0.238 14.965 > + reciprocal: b1=< 0.784 0.023 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.011 0.411 > + lattice: a= 8.089 b= 14.029 c= 15.036 + alpha= 87.772 beta= 82.851 gamma= 96.024 + omega= 1681.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3879 waves 3879 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3879 waves 3879 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54531978 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:38:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078593022E+03 -0.56211E-04 0.47872E-02 + 20 -0.2078595246E+03 -0.11771E-04 0.54614E-04 + 30 -0.2078595773E+03 -0.22467E-05 0.17521E-04 + 40 -0.2078595906E+03 -0.97110E-06 0.19073E-05 + 50 -0.2078595970E+03 -0.41282E-06 0.10287E-05 + 60 -0.2078595996E+03 -0.17086E-06 0.39980E-06 + 70 -0.2078596006E+03 -0.65729E-07 0.12012E-06 + 80 -0.2078596011E+03 -0.29668E-07 0.30088E-07 + 90 -0.2078596013E+03 -0.20928E-07 0.31586E-07 + 100 -0.2078596015E+03 -0.10772E-07 0.15429E-07 + 110 -0.2078596015E+03 -0.24437E-08 0.42179E-08 + 120 -0.2078596015E+03 -0.96655E-09 0.40990E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:40:07 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078596015E+03 ( -0.98981E+01/ion) + total orbital energy: -0.1690381045E+02 ( -0.35216E+00/electron) + hartree energy : 0.1162819696E+03 ( 0.24225E+01/electron) + exc-corr energy : -0.5067262376E+02 ( -0.10557E+01/electron) + ion-ion energy : -0.8954478300E+02 ( -0.42640E+01/ion) + + kinetic (planewave) : 0.1444931543E+03 ( 0.30103E+01/electron) + V_local (planewave) : -0.3258294984E+03 ( -0.67881E+01/electron) + V_nl (planewave) : -0.2587820272E+01 ( -0.53913E-01/electron) + V_Coul (planewave) : 0.2325639393E+03 ( 0.48451E+01/electron) + V_xc. (planewave) : -0.6554358533E+02 ( -0.13655E+01/electron) + Virial Coefficient : -0.1116986930E+01 + + orbital energies: + 0.1489334E+00 ( 4.053eV) + 0.1275680E+00 ( 3.471eV) + 0.1230794E+00 ( 3.349eV) + 0.1069418E+00 ( 2.910eV) + 0.1043501E+00 ( 2.840eV) + 0.9833595E-01 ( 2.676eV) + 0.9439377E-01 ( 2.569eV) + 0.8633168E-01 ( 2.349eV) + 0.7807383E-01 ( 2.125eV) + 0.7238881E-01 ( 1.970eV) + 0.5549675E-01 ( 1.510eV) + 0.4288067E-01 ( 1.167eV) + 0.3951454E-01 ( 1.075eV) + 0.3734734E-01 ( 1.016eV) + 0.1800610E-01 ( 0.490eV) + 0.1307445E-01 ( 0.356eV) + 0.3504326E-02 ( 0.095eV) + -0.1127042E-01 ( -0.307eV) + -0.1346866E-01 ( -0.367eV) + -0.2571007E-01 ( -0.700eV) + -0.6069444E-01 ( -1.652eV) + -0.6524385E-01 ( -1.775eV) + -0.7153335E-01 ( -1.947eV) + -0.9038547E-01 ( -2.460eV) + -0.9171797E-01 ( -2.496eV) + -0.9655031E-01 ( -2.627eV) + -0.1150453E+00 ( -3.131eV) + -0.1195378E+00 ( -3.253eV) + -0.1313936E+00 ( -3.575eV) + -0.1359968E+00 ( -3.701eV) + -0.1417991E+00 ( -3.859eV) + -0.1454609E+00 ( -3.958eV) + -0.1654375E+00 ( -4.502eV) + -0.1849030E+00 ( -5.032eV) + -0.2516137E+00 ( -6.847eV) + -0.2596700E+00 ( -7.066eV) + -0.5392115E+00 ( -14.673eV) + -0.5421459E+00 ( -14.753eV) + -0.5445337E+00 ( -14.818eV) + -0.5510760E+00 ( -14.996eV) + -0.6007403E+00 ( -16.347eV) + -0.6052643E+00 ( -16.470eV) + -0.6436984E+00 ( -17.516eV) + -0.6492067E+00 ( -17.666eV) + -0.6658441E+00 ( -18.119eV) + -0.6706777E+00 ( -18.250eV) + -0.7537827E+00 ( -20.512eV) + -0.7585124E+00 ( -20.640eV) + + Total PSPW energy : -0.2078596015E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0657, 0.1570, 0.2676 ) au +|mu| = 0.3172 au, 0.8061 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0657, 0.1570, 0.2676 ) au +|mu| = 0.3172 au, 0.8061 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551187E+01 + main loop : 0.105414E+03 + epilogue : 0.594051E-01 + total : 0.110986E+03 + cputime/step: 0.396295E+00 ( 266 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.587712E+00 0.220944E-02 + dot products : 0.327914E+02 0.123276E+00 + geodesic : 0.211242E+02 0.794143E-01 + ffm_dgemm : 0.584409E+01 0.219702E-01 + fmf_dgemm : 0.148794E+02 0.559374E-01 + m_diagonalize : 0.134825E+00 0.506859E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.175077E+01 0.658182E-02 + local pseudopotentials : 0.125504E-02 0.471818E-05 + non-local pseudopotentials : 0.358868E+02 0.134913E+00 + hartree potentials : 0.607662E-01 0.228444E-03 + ion-ion interaction : 0.355476E+01 0.133637E-01 + structure factors : 0.726409E+00 0.273086E-02 + phase factors : 0.860691E-04 0.323568E-06 + masking and packing : 0.291334E+01 0.109524E-01 + queue fft : 0.277074E+02 0.104163E+00 + queue fft (serial) : 0.146865E+02 0.552124E-01 + queue fft (message passing): 0.114513E+02 0.430501E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:40:07 2011 <<< + Line search: + step= 0.90 grad=-2.8D-02 hess= 1.0D-01 energy= -207.859602 mode=bracket + new step= 0.14 predicted energy= -207.918447 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:40:07 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996160521172 47.99999999999999 3.8394788283824255E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.941 -0.635 1.782 > + a2=< -0.356 14.028 0.239 > + a3=< -1.441 0.167 14.988 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.163 b= 14.034 c= 15.058 + alpha= 88.251 beta= 82.921 gamma= 95.663 + omega= 1702.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55114968 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:40:13 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079092827E+03 -0.42396E-04 0.36983E-02 + 20 -0.2079094456E+03 -0.86922E-05 0.39147E-04 + 30 -0.2079094837E+03 -0.15831E-05 0.13676E-04 + 40 -0.2079094925E+03 -0.62295E-06 0.13391E-05 + 50 -0.2079094966E+03 -0.27291E-06 0.60679E-06 + 60 -0.2079094985E+03 -0.13277E-06 0.28956E-06 + 70 -0.2079094994E+03 -0.57234E-07 0.12438E-06 + 80 -0.2079094997E+03 -0.25619E-07 0.28500E-07 + 90 -0.2079094999E+03 -0.14618E-07 0.23256E-07 + 100 -0.2079095000E+03 -0.93009E-08 0.15006E-07 + 110 -0.2079095001E+03 -0.25538E-08 0.41716E-08 + 120 -0.2079095001E+03 -0.96435E-09 0.37745E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:41:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079095001E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1714758709E+02 ( -0.35724E+00/electron) + hartree energy : 0.1166533955E+03 ( 0.24303E+01/electron) + exc-corr energy : -0.5061591039E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8896389523E+02 ( -0.42364E+01/ion) + + kinetic (planewave) : 0.1442989377E+03 ( 0.30062E+01/electron) + V_local (planewave) : -0.3266611386E+03 ( -0.68054E+01/electron) + V_nl (planewave) : -0.2620889062E+01 ( -0.54602E-01/electron) + V_Coul (planewave) : 0.2333067910E+03 ( 0.48606E+01/electron) + V_xc. (planewave) : -0.6547128811E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118833772E+01 + + orbital energies: + 0.1432732E+00 ( 3.899eV) + 0.1230531E+00 ( 3.348eV) + 0.1189434E+00 ( 3.237eV) + 0.1045007E+00 ( 2.844eV) + 0.1013543E+00 ( 2.758eV) + 0.9374582E-01 ( 2.551eV) + 0.8958634E-01 ( 2.438eV) + 0.8323801E-01 ( 2.265eV) + 0.7560264E-01 ( 2.057eV) + 0.6919772E-01 ( 1.883eV) + 0.5460712E-01 ( 1.486eV) + 0.3934682E-01 ( 1.071eV) + 0.3719915E-01 ( 1.012eV) + 0.3467732E-01 ( 0.944eV) + 0.1659244E-01 ( 0.452eV) + 0.1130061E-01 ( 0.308eV) + 0.1819204E-02 ( 0.050eV) + -0.1433930E-01 ( -0.390eV) + -0.1654269E-01 ( -0.450eV) + -0.2997648E-01 ( -0.816eV) + -0.6346995E-01 ( -1.727eV) + -0.6796264E-01 ( -1.849eV) + -0.7233377E-01 ( -1.968eV) + -0.9124089E-01 ( -2.483eV) + -0.9394255E-01 ( -2.556eV) + -0.9710363E-01 ( -2.642eV) + -0.1159734E+00 ( -3.156eV) + -0.1214368E+00 ( -3.304eV) + -0.1339788E+00 ( -3.646eV) + -0.1389613E+00 ( -3.781eV) + -0.1441880E+00 ( -3.924eV) + -0.1481015E+00 ( -4.030eV) + -0.1673664E+00 ( -4.554eV) + -0.1867420E+00 ( -5.082eV) + -0.2553313E+00 ( -6.948eV) + -0.2632579E+00 ( -7.164eV) + -0.5419313E+00 ( -14.747eV) + -0.5448743E+00 ( -14.827eV) + -0.5477684E+00 ( -14.906eV) + -0.5554497E+00 ( -15.115eV) + -0.6005334E+00 ( -16.341eV) + -0.6051405E+00 ( -16.467eV) + -0.6449529E+00 ( -17.550eV) + -0.6504204E+00 ( -17.699eV) + -0.6682424E+00 ( -18.184eV) + -0.6729684E+00 ( -18.313eV) + -0.7562717E+00 ( -20.579eV) + -0.7610288E+00 ( -20.709eV) + + Total PSPW energy : -0.2079095001E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1564, 0.2651 ) au +|mu| = 0.3158 au, 0.8026 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1564, 0.2651 ) au +|mu| = 0.3158 au, 0.8026 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554067E+01 + main loop : 0.106449E+03 + epilogue : 0.593219E-01 + total : 0.112049E+03 + cputime/step: 0.397198E+00 ( 268 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.587775E+00 0.219319E-02 + dot products : 0.334636E+02 0.124864E+00 + geodesic : 0.214358E+02 0.799842E-01 + ffm_dgemm : 0.600855E+01 0.224200E-01 + fmf_dgemm : 0.149659E+02 0.558429E-01 + m_diagonalize : 0.133642E+00 0.498666E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.175750E+01 0.655784E-02 + local pseudopotentials : 0.126410E-02 0.471677E-05 + non-local pseudopotentials : 0.364391E+02 0.135967E+00 + hartree potentials : 0.609968E-01 0.227600E-03 + ion-ion interaction : 0.353718E+01 0.131984E-01 + structure factors : 0.742440E+00 0.277030E-02 + phase factors : 0.770092E-04 0.287348E-06 + masking and packing : 0.297081E+01 0.110851E-01 + queue fft : 0.279175E+02 0.104170E+00 + queue fft (serial) : 0.147564E+02 0.550614E-01 + queue fft (message passing): 0.115692E+02 0.431688E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:41:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:41:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.346 14.029 0.234 > + a3=< -1.441 0.158 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.316 beta= 82.930 gamma= 95.614 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55194065 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:42:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079173472E+03 -0.95950E-06 0.80167E-04 + 20 -0.2079173511E+03 -0.22825E-06 0.51315E-06 + 30 -0.2079173524E+03 -0.70891E-07 0.22688E-06 + 40 -0.2079173529E+03 -0.30701E-07 0.49418E-07 + 50 -0.2079173531E+03 -0.10591E-07 0.37566E-07 + 60 -0.2079173531E+03 -0.23752E-08 0.89768E-08 + 70 -0.2079173531E+03 -0.93836E-09 0.51925E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:06 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079173531E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717864454E+02 ( -0.35789E+00/electron) + hartree energy : 0.1167077811E+03 ( 0.24314E+01/electron) + exc-corr energy : -0.5060868776E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888434340E+02 ( -0.42326E+01/ion) + + kinetic (planewave) : 0.1442779424E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267812480E+03 ( -0.68079E+01/electron) + V_nl (planewave) : -0.2628797498E+01 ( -0.54767E-01/electron) + V_Coul (planewave) : 0.2334155623E+03 ( 0.48628E+01/electron) + V_xc. (planewave) : -0.6546210370E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119066326E+01 + + orbital energies: + 0.1424201E+00 ( 3.875eV) + 0.1225391E+00 ( 3.334eV) + 0.1185151E+00 ( 3.225eV) + 0.1042271E+00 ( 2.836eV) + 0.1009253E+00 ( 2.746eV) + 0.9307869E-01 ( 2.533eV) + 0.8898071E-01 ( 2.421eV) + 0.8272368E-01 ( 2.251eV) + 0.7526740E-01 ( 2.048eV) + 0.6859671E-01 ( 1.867eV) + 0.5435633E-01 ( 1.479eV) + 0.3881386E-01 ( 1.056eV) + 0.3681077E-01 ( 1.002eV) + 0.3426559E-01 ( 0.932eV) + 0.1624872E-01 ( 0.442eV) + 0.1098339E-01 ( 0.299eV) + 0.1512887E-02 ( 0.041eV) + -0.1470302E-01 ( -0.400eV) + -0.1703347E-01 ( -0.464eV) + -0.3042647E-01 ( -0.828eV) + -0.6385747E-01 ( -1.738eV) + -0.6828310E-01 ( -1.858eV) + -0.7234675E-01 ( -1.969eV) + -0.9127107E-01 ( -2.484eV) + -0.9427943E-01 ( -2.565eV) + -0.9713703E-01 ( -2.643eV) + -0.1161071E+00 ( -3.159eV) + -0.1216552E+00 ( -3.310eV) + -0.1340922E+00 ( -3.649eV) + -0.1392427E+00 ( -3.789eV) + -0.1443072E+00 ( -3.927eV) + -0.1483274E+00 ( -4.036eV) + -0.1675178E+00 ( -4.558eV) + -0.1868738E+00 ( -5.085eV) + -0.2559046E+00 ( -6.964eV) + -0.2637531E+00 ( -7.177eV) + -0.5423675E+00 ( -14.759eV) + -0.5453123E+00 ( -14.839eV) + -0.5482392E+00 ( -14.918eV) + -0.5558231E+00 ( -15.125eV) + -0.6005830E+00 ( -16.343eV) + -0.6051982E+00 ( -16.468eV) + -0.6449908E+00 ( -17.551eV) + -0.6504168E+00 ( -17.699eV) + -0.6684570E+00 ( -18.190eV) + -0.6731305E+00 ( -18.317eV) + -0.7566278E+00 ( -20.589eV) + -0.7613225E+00 ( -20.717eV) + + Total PSPW energy : -0.2079173531E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1554, 0.2619 ) au +|mu| = 0.3128 au, 0.7951 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1554, 0.2619 ) au +|mu| = 0.3128 au, 0.7951 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550956E+01 + main loop : 0.609708E+02 + epilogue : 0.599830E-01 + total : 0.665403E+02 + cputime/step: 0.395914E+00 ( 154 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.338689E+00 0.219928E-02 + dot products : 0.190337E+02 0.123596E+00 + geodesic : 0.119460E+02 0.775714E-01 + ffm_dgemm : 0.342753E+01 0.222567E-01 + fmf_dgemm : 0.857696E+01 0.556946E-01 + m_diagonalize : 0.772653E-01 0.501722E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.100934E+01 0.655414E-02 + local pseudopotentials : 0.128484E-02 0.834310E-05 + non-local pseudopotentials : 0.210882E+02 0.136937E+00 + hartree potentials : 0.346112E-01 0.224748E-03 + ion-ion interaction : 0.205973E+01 0.133749E-01 + structure factors : 0.425909E+00 0.276564E-02 + phase factors : 0.820160E-04 0.532571E-06 + masking and packing : 0.170884E+01 0.110964E-01 + queue fft : 0.160228E+02 0.104044E+00 + queue fft (serial) : 0.845121E+01 0.548780E-01 + queue fft (message passing): 0.665461E+01 0.432117E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:06 2011 <<< +warning: line search wanted E= -207.918447 found E= -207.909500 Backtracked to alpha= 0.03 + + -------- + Step 54 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35725215 6.94105220 4.91568462 + 2 Si 14.0000 4.80745115 6.61146614 12.09052457 + 3 Si 14.0000 1.24683651 11.61611413 4.99688751 + 4 Si 14.0000 4.91786679 1.93640422 12.00932169 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24747718 11.53099100 16.07565138 + 7 Mg 12.0000 3.91722612 2.02152734 0.93055781 + 8 O 8.0000 1.12525321 11.59780126 2.31255058 + 9 O 8.0000 5.03945009 1.95471709 14.69365862 + 10 O 8.0000 5.14937555 8.93873671 3.08580180 + 11 O 8.0000 1.01532775 4.61378163 13.92040740 + 12 O 8.0000 1.23168765 6.92418309 2.23277750 + 13 O 8.0000 4.93301565 6.62833526 14.77343169 + 14 O 8.0000 -0.66454104 13.07058436 5.47063270 + 15 O 8.0000 6.82924434 0.48193398 11.53557649 + 16 O 8.0000 3.31800901 12.50405282 6.37744543 + 17 O 8.0000 2.84669429 1.04846552 10.62876377 + 18 O 8.0000 1.19773395 9.29873131 5.81205413 + 19 O 8.0000 4.96696935 4.25378703 11.19415507 + 20 H 1.0000 5.19346024 8.96149195 4.48054388 + 21 H 1.0000 0.97124306 4.59102640 12.52566532 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.952 -0.634 1.782 > + a2=< -0.346 14.029 0.234 > + a3=< -1.441 0.158 14.991 > + a= 8.174 b= 14.035 c= 15.061 + alpha= 88.316 beta= 82.930 gamma= 95.614 + omega= 1704.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:06 2011 <<< + ================ input data ======================== + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.346 14.029 0.234 > + a3=< -1.441 0.158 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.316 beta= 82.930 gamma= 95.614 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55194065 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:43:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079173531E+03 -0.43539E-09 0.26143E-12 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:43:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079173531E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717864525E+02 ( -0.35789E+00/electron) + hartree energy : 0.1167077804E+03 ( 0.24314E+01/electron) + exc-corr energy : -0.5060868768E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888434340E+02 ( -0.42326E+01/ion) + + kinetic (planewave) : 0.1442779424E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267812472E+03 ( -0.68079E+01/electron) + V_nl (planewave) : -0.2628797603E+01 ( -0.54767E-01/electron) + V_Coul (planewave) : 0.2334155608E+03 ( 0.48628E+01/electron) + V_xc. (planewave) : -0.6546210359E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119066331E+01 + + orbital energies: + 0.1424201E+00 ( 3.875eV) + 0.1225391E+00 ( 3.334eV) + 0.1185151E+00 ( 3.225eV) + 0.1042271E+00 ( 2.836eV) + 0.1009253E+00 ( 2.746eV) + 0.9307866E-01 ( 2.533eV) + 0.8898069E-01 ( 2.421eV) + 0.8272369E-01 ( 2.251eV) + 0.7526739E-01 ( 2.048eV) + 0.6859672E-01 ( 1.867eV) + 0.5435634E-01 ( 1.479eV) + 0.3881383E-01 ( 1.056eV) + 0.3681077E-01 ( 1.002eV) + 0.3426557E-01 ( 0.932eV) + 0.1624871E-01 ( 0.442eV) + 0.1098337E-01 ( 0.299eV) + 0.1512874E-02 ( 0.041eV) + -0.1470303E-01 ( -0.400eV) + -0.1703349E-01 ( -0.464eV) + -0.3042650E-01 ( -0.828eV) + -0.6385747E-01 ( -1.738eV) + -0.6828310E-01 ( -1.858eV) + -0.7234674E-01 ( -1.969eV) + -0.9127107E-01 ( -2.484eV) + -0.9427942E-01 ( -2.565eV) + -0.9713703E-01 ( -2.643eV) + -0.1161071E+00 ( -3.159eV) + -0.1216552E+00 ( -3.310eV) + -0.1340922E+00 ( -3.649eV) + -0.1392427E+00 ( -3.789eV) + -0.1443073E+00 ( -3.927eV) + -0.1483275E+00 ( -4.036eV) + -0.1675178E+00 ( -4.558eV) + -0.1868738E+00 ( -5.085eV) + -0.2559046E+00 ( -6.964eV) + -0.2637531E+00 ( -7.177eV) + -0.5423674E+00 ( -14.759eV) + -0.5453123E+00 ( -14.839eV) + -0.5482392E+00 ( -14.918eV) + -0.5558231E+00 ( -15.125eV) + -0.6005830E+00 ( -16.343eV) + -0.6051982E+00 ( -16.468eV) + -0.6449909E+00 ( -17.551eV) + -0.6504168E+00 ( -17.699eV) + -0.6684571E+00 ( -18.190eV) + -0.6731305E+00 ( -18.317eV) + -0.7566278E+00 ( -20.589eV) + -0.7613225E+00 ( -20.717eV) + + Total PSPW energy : -0.2079173531E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1554, 0.2619 ) au +|mu| = 0.3128 au, 0.7951 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1554, 0.2619 ) au +|mu| = 0.3128 au, 0.7951 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09991 0.05634 -0.00488 ) + ( 0.07750 0.00334 -0.07714 ) + ( 0.01371 -0.07204 0.01098 ) + =================================================== + |S| = 0.17506E+00 + pressure = 0.381E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09418 + dE/db = 0.00075 + dE/dc = 0.01059 + dE/dalpha = 1.17060 + dE/dbeta = 0.08441 + dE/dgamma = -0.69712 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.248368E+00 + main loop : 0.103184E+02 + epilogue : 0.586760E-01 + total : 0.106255E+02 + cputime/step: 0.257961E+01 ( 4 evalulations, 1 linesearches) + + +Time spent doing total step + FFTs : 0.652900E-01 0.163225E-01 + dot products : 0.157165E+01 0.392913E+00 + geodesic : 0.118830E+00 0.297074E-01 + ffm_dgemm : 0.649731E-01 0.162433E-01 + fmf_dgemm : 0.104278E+00 0.260695E-01 + m_diagonalize : 0.240707E-02 0.601768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.262449E-01 0.656122E-02 + local pseudopotentials : 0.992203E-02 0.248051E-02 + non-local pseudopotentials : 0.210913E+01 0.527282E+00 + hartree potentials : 0.994444E-03 0.248611E-03 + ion-ion interaction : 0.122648E+01 0.306619E+00 + structure factors : 0.790510E-01 0.197628E-01 + phase factors : 0.767708E-04 0.191927E-04 + masking and packing : 0.809529E-01 0.202382E-01 + queue fft : 0.410289E+00 0.102572E+00 + queue fft (serial) : 0.220510E+00 0.551275E-01 + queue fft (message passing): 0.166587E+00 0.416467E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:43:16 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 54 -207.91735312 -8.7D-04 0.09991 0.02063 0.00075 0.00353 12901.0 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.7D-02 step=-9.7D-03 + Forcing step in negative mode 2 eval=-3.7D+00 grad= 3.3D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-1.1D-01 grad= 5.3D-02 step=-9.0D-02 + Restricting large step in mode 4 eval= 6.4D-03 step= 7.3D+00 new= 3.0D-01 + Restricting large step in mode 5 eval= 3.5D-02 step= 2.9D+00 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.49 + Restricting overall step due to uphill motion. alpha= 0.44 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:43:16 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99894217995258 48.00000000000001 1.0578200474213872E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.868 -0.639 1.780 > + a2=< -0.392 14.024 0.303 > + a3=< -1.441 0.327 14.984 > + reciprocal: b1=< 0.783 0.020 0.075 > + b2=< 0.038 0.449 -0.006 > + b3=< -0.094 -0.012 0.411 > + lattice: a= 8.092 b= 14.033 c= 15.056 + alpha= 87.370 beta= 82.867 gamma= 95.814 + omega= 1684.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3882 waves 3882 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3882 waves 3882 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54497012 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:43:22 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078709944E+03 -0.69989E-04 0.51553E-02 + 20 -0.2078712541E+03 -0.13785E-04 0.55981E-04 + 30 -0.2078713156E+03 -0.26485E-05 0.18950E-04 + 40 -0.2078713312E+03 -0.11216E-05 0.18932E-05 + 50 -0.2078713388E+03 -0.51036E-06 0.10147E-05 + 60 -0.2078713420E+03 -0.21076E-06 0.52523E-06 + 70 -0.2078713433E+03 -0.79059E-07 0.13821E-06 + 80 -0.2078713438E+03 -0.37051E-07 0.35239E-07 + 90 -0.2078713441E+03 -0.23549E-07 0.38417E-07 + 100 -0.2078713443E+03 -0.11081E-07 0.16427E-07 + 110 -0.2078713443E+03 -0.24588E-08 0.39123E-08 + 120 -0.2078713443E+03 -0.95386E-09 0.39551E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:45:08 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078713443E+03 ( -0.98986E+01/ion) + total orbital energy: -0.1697911858E+02 ( -0.35373E+00/electron) + hartree energy : 0.1160479741E+03 ( 0.24177E+01/electron) + exc-corr energy : -0.5065907043E+02 ( -0.10554E+01/electron) + ion-ion energy : -0.8971074941E+02 ( -0.42719E+01/ion) + + kinetic (planewave) : 0.1444138687E+03 ( 0.30086E+01/electron) + V_local (planewave) : -0.3253840725E+03 ( -0.67788E+01/electron) + V_nl (planewave) : -0.2579294764E+01 ( -0.53735E-01/electron) + V_Coul (planewave) : 0.2320959481E+03 ( 0.48353E+01/electron) + V_xc. (planewave) : -0.6552556815E+02 ( -0.13651E+01/electron) + Virial Coefficient : -0.1117572632E+01 + + orbital energies: + 0.1482588E+00 ( 4.034eV) + 0.1266422E+00 ( 3.446eV) + 0.1222898E+00 ( 3.328eV) + 0.1050598E+00 ( 2.859eV) + 0.1029988E+00 ( 2.803eV) + 0.9708500E-01 ( 2.642eV) + 0.9417664E-01 ( 2.563eV) + 0.8536587E-01 ( 2.323eV) + 0.7671223E-01 ( 2.087eV) + 0.7125248E-01 ( 1.939eV) + 0.5408664E-01 ( 1.472eV) + 0.4238007E-01 ( 1.153eV) + 0.3866937E-01 ( 1.052eV) + 0.3657171E-01 ( 0.995eV) + 0.1727492E-01 ( 0.470eV) + 0.1232678E-01 ( 0.335eV) + 0.2852785E-02 ( 0.078eV) + -0.1186291E-01 ( -0.323eV) + -0.1386200E-01 ( -0.377eV) + -0.2619884E-01 ( -0.713eV) + -0.6097359E-01 ( -1.659eV) + -0.6588539E-01 ( -1.793eV) + -0.7237747E-01 ( -1.970eV) + -0.9092347E-01 ( -2.474eV) + -0.9218021E-01 ( -2.508eV) + -0.9721071E-01 ( -2.645eV) + -0.1157222E+00 ( -3.149eV) + -0.1203694E+00 ( -3.275eV) + -0.1320174E+00 ( -3.592eV) + -0.1369402E+00 ( -3.726eV) + -0.1421956E+00 ( -3.869eV) + -0.1462279E+00 ( -3.979eV) + -0.1668702E+00 ( -4.541eV) + -0.1859546E+00 ( -5.060eV) + -0.2527921E+00 ( -6.879eV) + -0.2606959E+00 ( -7.094eV) + -0.5398670E+00 ( -14.691eV) + -0.5427894E+00 ( -14.770eV) + -0.5450695E+00 ( -14.832eV) + -0.5513132E+00 ( -15.002eV) + -0.6018608E+00 ( -16.378eV) + -0.6062728E+00 ( -16.498eV) + -0.6441717E+00 ( -17.529eV) + -0.6493829E+00 ( -17.671eV) + -0.6663253E+00 ( -18.132eV) + -0.6711136E+00 ( -18.262eV) + -0.7547831E+00 ( -20.539eV) + -0.7593540E+00 ( -20.663eV) + + Total PSPW energy : -0.2078713443E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0638, 0.1539, 0.2589 ) au +|mu| = 0.3078 au, 0.7823 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0638, 0.1539, 0.2589 ) au +|mu| = 0.3078 au, 0.7823 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551487E+01 + main loop : 0.106434E+03 + epilogue : 0.594251E-01 + total : 0.112009E+03 + cputime/step: 0.394201E+00 ( 270 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.589321E+00 0.218267E-02 + dot products : 0.328187E+02 0.121551E+00 + geodesic : 0.216510E+02 0.801890E-01 + ffm_dgemm : 0.593674E+01 0.219879E-01 + fmf_dgemm : 0.154049E+02 0.570552E-01 + m_diagonalize : 0.133493E+00 0.494418E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177001E+01 0.655558E-02 + local pseudopotentials : 0.124097E-02 0.459618E-05 + non-local pseudopotentials : 0.362698E+02 0.134333E+00 + hartree potentials : 0.606372E-01 0.224582E-03 + ion-ion interaction : 0.353018E+01 0.130747E-01 + structure factors : 0.727619E+00 0.269488E-02 + phase factors : 0.832081E-04 0.308178E-06 + masking and packing : 0.294757E+01 0.109169E-01 + queue fft : 0.277607E+02 0.102817E+00 + queue fft (serial) : 0.147678E+02 0.546957E-01 + queue fft (message passing): 0.113479E+02 0.420293E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:45:08 2011 <<< + Line search: + step= 0.44 grad=-6.7D-02 hess= 3.8D-01 energy= -207.871344 mode=bracket + new step= 0.09 predicted energy= -207.920255 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:45:08 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99986928968885 48.00000000000001 1.3071031115430287E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.935 -0.635 1.782 > + a2=< -0.355 14.028 0.247 > + a3=< -1.441 0.191 14.989 > + reciprocal: b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.158 b= 14.034 c= 15.060 + alpha= 88.131 beta= 82.918 gamma= 95.653 + omega= 1700.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3925 waves 3925 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3925 waves 3925 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55058195 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:45:14 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079097322E+03 -0.48280E-04 0.35655E-02 + 20 -0.2079099079E+03 -0.95024E-05 0.37485E-04 + 30 -0.2079099509E+03 -0.18799E-05 0.14440E-04 + 40 -0.2079099616E+03 -0.75160E-06 0.14072E-05 + 50 -0.2079099668E+03 -0.35230E-06 0.57520E-06 + 60 -0.2079099692E+03 -0.17482E-06 0.40813E-06 + 70 -0.2079099703E+03 -0.75092E-07 0.16628E-06 + 80 -0.2079099708E+03 -0.34937E-07 0.36801E-07 + 90 -0.2079099711E+03 -0.19298E-07 0.33631E-07 + 100 -0.2079099712E+03 -0.11060E-07 0.18898E-07 + 110 -0.2079099713E+03 -0.28549E-08 0.46357E-08 + 120 -0.2079099713E+03 -0.94262E-09 0.47931E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:47:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079099713E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1714108865E+02 ( -0.35711E+00/electron) + hartree energy : 0.1165783140E+03 ( 0.24287E+01/electron) + exc-corr energy : -0.5061872424E+02 ( -0.10546E+01/electron) + ion-ion energy : -0.8904660345E+02 ( -0.42403E+01/ion) + + kinetic (planewave) : 0.1443069031E+03 ( 0.30064E+01/electron) + V_local (planewave) : -0.3265097775E+03 ( -0.68023E+01/electron) + V_nl (planewave) : -0.2620083215E+01 ( -0.54585E-01/electron) + V_Coul (planewave) : 0.2331566279E+03 ( 0.48574E+01/electron) + V_xc. (planewave) : -0.6547475900E+02 ( -0.13641E+01/electron) + Virial Coefficient : -0.1118782181E+01 + + orbital energies: + 0.1436183E+00 ( 3.908eV) + 0.1233068E+00 ( 3.355eV) + 0.1191571E+00 ( 3.242eV) + 0.1043539E+00 ( 2.840eV) + 0.1013205E+00 ( 2.757eV) + 0.9393032E-01 ( 2.556eV) + 0.8989530E-01 ( 2.446eV) + 0.8317678E-01 ( 2.263eV) + 0.7553001E-01 ( 2.055eV) + 0.6926864E-01 ( 1.885eV) + 0.5444533E-01 ( 1.482eV) + 0.3957116E-01 ( 1.077eV) + 0.3713593E-01 ( 1.011eV) + 0.3479142E-01 ( 0.947eV) + 0.1652926E-01 ( 0.450eV) + 0.1128236E-01 ( 0.307eV) + 0.1832363E-02 ( 0.050eV) + -0.1420790E-01 ( -0.387eV) + -0.1635192E-01 ( -0.445eV) + -0.2973583E-01 ( -0.809eV) + -0.6340938E-01 ( -1.725eV) + -0.6773634E-01 ( -1.843eV) + -0.7240397E-01 ( -1.970eV) + -0.9136253E-01 ( -2.486eV) + -0.9383698E-01 ( -2.553eV) + -0.9716770E-01 ( -2.644eV) + -0.1159803E+00 ( -3.156eV) + -0.1213628E+00 ( -3.302eV) + -0.1339226E+00 ( -3.644eV) + -0.1389649E+00 ( -3.781eV) + -0.1441279E+00 ( -3.922eV) + -0.1480752E+00 ( -4.029eV) + -0.1673922E+00 ( -4.555eV) + -0.1867401E+00 ( -5.081eV) + -0.2551766E+00 ( -6.944eV) + -0.2631337E+00 ( -7.160eV) + -0.5418891E+00 ( -14.746eV) + -0.5447708E+00 ( -14.824eV) + -0.5475440E+00 ( -14.900eV) + -0.5551634E+00 ( -15.107eV) + -0.6007523E+00 ( -16.347eV) + -0.6053262E+00 ( -16.472eV) + -0.6448843E+00 ( -17.548eV) + -0.6503253E+00 ( -17.696eV) + -0.6680447E+00 ( -18.179eV) + -0.6727933E+00 ( -18.308eV) + -0.7561741E+00 ( -20.577eV) + -0.7609335E+00 ( -20.706eV) + + Total PSPW energy : -0.2079099713E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0705, 0.1575, 0.2664 ) au +|mu| = 0.3174 au, 0.8066 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0705, 0.1575, 0.2664 ) au +|mu| = 0.3174 au, 0.8066 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555182E+01 + main loop : 0.107188E+03 + epilogue : 0.609241E-01 + total : 0.112801E+03 + cputime/step: 0.396994E+00 ( 270 evalulations, 117 linesearches) + + +Time spent doing total step + FFTs : 0.593046E+00 0.219647E-02 + dot products : 0.340038E+02 0.125940E+00 + geodesic : 0.215538E+02 0.798290E-01 + ffm_dgemm : 0.600208E+01 0.222299E-01 + fmf_dgemm : 0.151734E+02 0.561979E-01 + m_diagonalize : 0.135525E+00 0.501943E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177124E+01 0.656016E-02 + local pseudopotentials : 0.124288E-02 0.460324E-05 + non-local pseudopotentials : 0.370458E+02 0.137207E+00 + hartree potentials : 0.609469E-01 0.225729E-03 + ion-ion interaction : 0.353821E+01 0.131045E-01 + structure factors : 0.739618E+00 0.273933E-02 + phase factors : 0.760555E-04 0.281687E-06 + masking and packing : 0.292761E+01 0.108430E-01 + queue fft : 0.278477E+02 0.103140E+00 + queue fft (serial) : 0.148455E+02 0.549833E-01 + queue fft (message passing): 0.114081E+02 0.422522E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:47:01 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:47:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.348 14.028 0.237 > + a3=< -1.441 0.166 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.170 b= 14.035 c= 15.060 + alpha= 88.270 beta= 82.927 gamma= 95.624 + omega= 1703.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55160127 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:47:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079118627E+03 -0.15668E-05 0.11615E-03 + 20 -0.2079118683E+03 -0.27083E-06 0.99630E-06 + 30 -0.2079118694E+03 -0.43094E-07 0.31173E-06 + 40 -0.2079118696E+03 -0.12944E-07 0.32349E-07 + 50 -0.2079118697E+03 -0.64762E-08 0.11946E-07 + 60 -0.2079118697E+03 -0.29388E-08 0.62443E-08 + 70 -0.2079118698E+03 -0.88616E-09 0.22693E-08 + 80 -0.2079118698E+03 -0.80412E-09 0.10555E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:48:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079118698E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717207411E+02 ( -0.35775E+00/electron) + hartree energy : 0.1166685858E+03 ( 0.24306E+01/electron) + exc-corr energy : -0.5061009782E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8892492584E+02 ( -0.42345E+01/ion) + + kinetic (planewave) : 0.1442735793E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3266987301E+03 ( -0.68062E+01/electron) + V_nl (planewave) : -0.2620281066E+01 ( -0.54589E-01/electron) + V_Coul (planewave) : 0.2333371716E+03 ( 0.48612E+01/electron) + V_xc. (planewave) : -0.6546381382E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119024385E+01 + + orbital energies: + 0.1427824E+00 ( 3.885eV) + 0.1226854E+00 ( 3.338eV) + 0.1185849E+00 ( 3.227eV) + 0.1042072E+00 ( 2.836eV) + 0.1010256E+00 ( 2.749eV) + 0.9334489E-01 ( 2.540eV) + 0.8919368E-01 ( 2.427eV) + 0.8294261E-01 ( 2.257eV) + 0.7529457E-01 ( 2.049eV) + 0.6886315E-01 ( 1.874eV) + 0.5445110E-01 ( 1.482eV) + 0.3901465E-01 ( 1.062eV) + 0.3700066E-01 ( 1.007eV) + 0.3439267E-01 ( 0.936eV) + 0.1646234E-01 ( 0.448eV) + 0.1112765E-01 ( 0.303eV) + 0.1627851E-02 ( 0.044eV) + -0.1456304E-01 ( -0.396eV) + -0.1690779E-01 ( -0.460eV) + -0.3037658E-01 ( -0.827eV) + -0.6367345E-01 ( -1.733eV) + -0.6824110E-01 ( -1.857eV) + -0.7241400E-01 ( -1.971eV) + -0.9136495E-01 ( -2.486eV) + -0.9417050E-01 ( -2.563eV) + -0.9720190E-01 ( -2.645eV) + -0.1160911E+00 ( -3.159eV) + -0.1216436E+00 ( -3.310eV) + -0.1341873E+00 ( -3.651eV) + -0.1392471E+00 ( -3.789eV) + -0.1444000E+00 ( -3.929eV) + -0.1483186E+00 ( -4.036eV) + -0.1676112E+00 ( -4.561eV) + -0.1869535E+00 ( -5.087eV) + -0.2557015E+00 ( -6.958eV) + -0.2635879E+00 ( -7.173eV) + -0.5422002E+00 ( -14.754eV) + -0.5451562E+00 ( -14.835eV) + -0.5481281E+00 ( -14.915eV) + -0.5558279E+00 ( -15.125eV) + -0.6006255E+00 ( -16.344eV) + -0.6052334E+00 ( -16.469eV) + -0.6451467E+00 ( -17.555eV) + -0.6506090E+00 ( -17.704eV) + -0.6684783E+00 ( -18.190eV) + -0.6731899E+00 ( -18.319eV) + -0.7565210E+00 ( -20.586eV) + -0.7612671E+00 ( -20.715eV) + + Total PSPW energy : -0.2079118698E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1562, 0.2640 ) au +|mu| = 0.3148 au, 0.8001 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1562, 0.2640 ) au +|mu| = 0.3148 au, 0.8001 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547387E+01 + main loop : 0.679845E+02 + epilogue : 0.610621E-01 + total : 0.735194E+02 + cputime/step: 0.397570E+00 ( 171 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.376714E+00 0.220301E-02 + dot products : 0.209916E+02 0.122758E+00 + geodesic : 0.134644E+02 0.787393E-01 + ffm_dgemm : 0.374048E+01 0.218741E-01 + fmf_dgemm : 0.965521E+01 0.564632E-01 + m_diagonalize : 0.829949E-01 0.485351E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.112615E+01 0.658569E-02 + local pseudopotentials : 0.126314E-02 0.738679E-05 + non-local pseudopotentials : 0.235684E+02 0.137827E+00 + hartree potentials : 0.383751E-01 0.224416E-03 + ion-ion interaction : 0.237836E+01 0.139085E-01 + structure factors : 0.484297E+00 0.283214E-02 + phase factors : 0.791550E-04 0.462895E-06 + masking and packing : 0.189034E+01 0.110546E-01 + queue fft : 0.177192E+02 0.103621E+00 + queue fft (serial) : 0.945025E+01 0.552646E-01 + queue fft (message passing): 0.722635E+01 0.422594E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:48:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:48:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994157789599 48.00000000000001 5.8422104011413012E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.633 1.782 > + a2=< -0.343 14.029 0.230 > + a3=< -1.441 0.149 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.061 + alpha= 88.363 beta= 82.934 gamma= 95.604 + omega= 1705.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55227982 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:48:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079118092E+03 -0.13361E-05 0.60263E-04 + 20 -0.2079118161E+03 -0.43429E-06 0.17422E-05 + 30 -0.2079118183E+03 -0.11291E-06 0.52596E-06 + 40 -0.2079118191E+03 -0.58534E-07 0.98940E-07 + 50 -0.2079118194E+03 -0.18606E-07 0.53117E-07 + 60 -0.2079118195E+03 -0.57820E-08 0.21091E-07 + 70 -0.2079118195E+03 -0.13774E-08 0.26861E-08 + 80 -0.2079118195E+03 -0.92257E-09 0.73166E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:49:27 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079118195E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1718729736E+02 ( -0.35807E+00/electron) + hartree energy : 0.1167330473E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060469931E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884374937E+02 ( -0.42307E+01/ion) + + kinetic (planewave) : 0.1442516668E+03 ( 0.30052E+01/electron) + V_local (planewave) : -0.3268288492E+03 ( -0.68089E+01/electron) + V_nl (planewave) : -0.2619235783E+01 ( -0.54567E-01/electron) + V_Coul (planewave) : 0.2334660947E+03 ( 0.48639E+01/electron) + V_xc. (planewave) : -0.6545697385E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119147998E+01 + + orbital energies: + 0.1421151E+00 ( 3.867eV) + 0.1223897E+00 ( 3.330eV) + 0.1184053E+00 ( 3.222eV) + 0.1044693E+00 ( 2.843eV) + 0.1008010E+00 ( 2.743eV) + 0.9293210E-01 ( 2.529eV) + 0.8873288E-01 ( 2.415eV) + 0.8251996E-01 ( 2.246eV) + 0.7532046E-01 ( 2.050eV) + 0.6856212E-01 ( 1.866eV) + 0.5460161E-01 ( 1.486eV) + 0.3874425E-01 ( 1.054eV) + 0.3672818E-01 ( 0.999eV) + 0.3415813E-01 ( 0.929eV) + 0.1618840E-01 ( 0.441eV) + 0.1103121E-01 ( 0.300eV) + 0.1522718E-02 ( 0.041eV) + -0.1474750E-01 ( -0.401eV) + -0.1715832E-01 ( -0.467eV) + -0.3052459E-01 ( -0.831eV) + -0.6416875E-01 ( -1.746eV) + -0.6846489E-01 ( -1.863eV) + -0.7238239E-01 ( -1.970eV) + -0.9120795E-01 ( -2.482eV) + -0.9447557E-01 ( -2.571eV) + -0.9710191E-01 ( -2.642eV) + -0.1160338E+00 ( -3.157eV) + -0.1216059E+00 ( -3.309eV) + -0.1341487E+00 ( -3.650eV) + -0.1393569E+00 ( -3.792eV) + -0.1443474E+00 ( -3.928eV) + -0.1484234E+00 ( -4.039eV) + -0.1675232E+00 ( -4.559eV) + -0.1869098E+00 ( -5.086eV) + -0.2561161E+00 ( -6.969eV) + -0.2639410E+00 ( -7.182eV) + -0.5425441E+00 ( -14.763eV) + -0.5455043E+00 ( -14.844eV) + -0.5484737E+00 ( -14.925eV) + -0.5560453E+00 ( -15.131eV) + -0.6006207E+00 ( -16.344eV) + -0.6052478E+00 ( -16.470eV) + -0.6449957E+00 ( -17.551eV) + -0.6504135E+00 ( -17.699eV) + -0.6686644E+00 ( -18.195eV) + -0.6733332E+00 ( -18.322eV) + -0.7568487E+00 ( -20.595eV) + -0.7615417E+00 ( -20.723eV) + + Total PSPW energy : -0.2079118195E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0725, 0.1559, 0.2627 ) au +|mu| = 0.3140 au, 0.7980 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0725, 0.1559, 0.2627 ) au +|mu| = 0.3140 au, 0.7980 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555332E+01 + main loop : 0.671648E+02 + epilogue : 0.612941E-01 + total : 0.727794E+02 + cputime/step: 0.397425E+00 ( 169 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.373398E+00 0.220945E-02 + dot products : 0.205649E+02 0.121686E+00 + geodesic : 0.128719E+02 0.761650E-01 + ffm_dgemm : 0.387136E+01 0.229075E-01 + fmf_dgemm : 0.984940E+01 0.582805E-01 + m_diagonalize : 0.849066E-01 0.502406E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111275E+01 0.658431E-02 + local pseudopotentials : 0.127983E-02 0.757296E-05 + non-local pseudopotentials : 0.234427E+02 0.138714E+00 + hartree potentials : 0.385382E-01 0.228037E-03 + ion-ion interaction : 0.237546E+01 0.140560E-01 + structure factors : 0.482149E+00 0.285295E-02 + phase factors : 0.801086E-04 0.474016E-06 + masking and packing : 0.185845E+01 0.109968E-01 + queue fft : 0.174653E+02 0.103345E+00 + queue fft (serial) : 0.932474E+01 0.551760E-01 + queue fft (message passing): 0.714151E+01 0.422575E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:49:27 2011 <<< +warning: line search wanted E= -207.920255 found E= -207.909971 Giving up search, set alpha= 0.01 + + -------- + Step 55 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35617398 6.94217417 4.91648093 + 2 Si 14.0000 4.80533089 6.61426176 12.09121810 + 3 Si 14.0000 1.24537629 11.61719997 4.99825222 + 4 Si 14.0000 4.91612858 1.93923596 12.00944681 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24550003 11.53498711 16.07687725 + 7 Mg 12.0000 3.91600484 2.02144881 0.93082178 + 8 O 8.0000 1.12389010 11.59817323 2.31394507 + 9 O 8.0000 5.03761477 1.95826270 14.69375396 + 10 O 8.0000 5.14717642 8.93904612 3.08689208 + 11 O 8.0000 1.01432845 4.61738980 13.92080695 + 12 O 8.0000 1.23070747 6.92459186 2.23360372 + 13 O 8.0000 4.93079739 6.63184407 14.77409531 + 14 O 8.0000 -0.66564090 13.07192386 5.47215495 + 15 O 8.0000 6.82714577 0.48451207 11.53554408 + 16 O 8.0000 3.31589777 12.50533918 6.37891675 + 17 O 8.0000 2.84560710 1.05109674 10.62878229 + 18 O 8.0000 1.19646988 9.30007357 5.81312583 + 19 O 8.0000 4.96503498 4.25636235 11.19457320 + 20 H 1.0000 5.19121448 8.96217355 4.48162016 + 21 H 1.0000 0.97029039 4.59426238 12.52607887 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.235 > + a3=< -1.441 0.162 14.991 > + a= 8.172 b= 14.035 c= 15.061 + alpha= 88.293 beta= 82.929 gamma= 95.619 + omega= 1704.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:49:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993196667722 48.00000000000001 6.8033322783378480E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.235 > + a3=< -1.441 0.162 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.061 + alpha= 88.293 beta= 82.929 gamma= 95.619 + omega= 1704.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55177099 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:49:33 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079141577E+03 -0.86806E-06 0.33718E-04 + 20 -0.2079141622E+03 -0.27275E-06 0.12507E-05 + 30 -0.2079141634E+03 -0.59665E-07 0.34801E-06 + 40 -0.2079141638E+03 -0.27781E-07 0.54731E-07 + 50 -0.2079141640E+03 -0.10471E-07 0.22249E-07 + 60 -0.2079141641E+03 -0.44524E-08 0.14788E-07 + 70 -0.2079141641E+03 -0.13687E-08 0.26504E-08 + 80 -0.2079141641E+03 -0.93830E-09 0.82070E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:50:40 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079141641E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1717585051E+02 ( -0.35783E+00/electron) + hartree energy : 0.1166871807E+03 ( 0.24310E+01/electron) + exc-corr energy : -0.5060919200E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8890463607E+02 ( -0.42336E+01/ion) + + kinetic (planewave) : 0.1442747153E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267377484E+03 ( -0.68070E+01/electron) + V_nl (planewave) : -0.2624483566E+01 ( -0.54677E-01/electron) + V_Coul (planewave) : 0.2333743614E+03 ( 0.48620E+01/electron) + V_xc. (planewave) : -0.6546269518E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119049623E+01 + + orbital energies: + 0.1426121E+00 ( 3.881eV) + 0.1225376E+00 ( 3.334eV) + 0.1184815E+00 ( 3.224eV) + 0.1041648E+00 ( 2.834eV) + 0.1009719E+00 ( 2.748eV) + 0.9327413E-01 ( 2.538eV) + 0.8908953E-01 ( 2.424eV) + 0.8285988E-01 ( 2.255eV) + 0.7523055E-01 ( 2.047eV) + 0.6870412E-01 ( 1.870eV) + 0.5443942E-01 ( 1.481eV) + 0.3894731E-01 ( 1.060eV) + 0.3694637E-01 ( 1.005eV) + 0.3428493E-01 ( 0.933eV) + 0.1636268E-01 ( 0.445eV) + 0.1107303E-01 ( 0.301eV) + 0.1607456E-02 ( 0.044eV) + -0.1463346E-01 ( -0.398eV) + -0.1695039E-01 ( -0.461eV) + -0.3041073E-01 ( -0.828eV) + -0.6374139E-01 ( -1.735eV) + -0.6829529E-01 ( -1.858eV) + -0.7236999E-01 ( -1.969eV) + -0.9132517E-01 ( -2.485eV) + -0.9420489E-01 ( -2.563eV) + -0.9717787E-01 ( -2.644eV) + -0.1160815E+00 ( -3.159eV) + -0.1216331E+00 ( -3.310eV) + -0.1341688E+00 ( -3.651eV) + -0.1392542E+00 ( -3.789eV) + -0.1443744E+00 ( -3.929eV) + -0.1483393E+00 ( -4.037eV) + -0.1675711E+00 ( -4.560eV) + -0.1869168E+00 ( -5.086eV) + -0.2558501E+00 ( -6.962eV) + -0.2636996E+00 ( -7.176eV) + -0.5422802E+00 ( -14.756eV) + -0.5452310E+00 ( -14.837eV) + -0.5481864E+00 ( -14.917eV) + -0.5558416E+00 ( -15.125eV) + -0.6006039E+00 ( -16.343eV) + -0.6052154E+00 ( -16.469eV) + -0.6451189E+00 ( -17.555eV) + -0.6505627E+00 ( -17.703eV) + -0.6684697E+00 ( -18.190eV) + -0.6731600E+00 ( -18.318eV) + -0.7565641E+00 ( -20.587eV) + -0.7612806E+00 ( -20.716eV) + + Total PSPW energy : -0.2079141641E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1557, 0.2628 ) au +|mu| = 0.3137 au, 0.7972 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1557, 0.2628 ) au +|mu| = 0.3137 au, 0.7972 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09915 0.05663 -0.00478 ) + ( 0.07814 0.00401 -0.07704 ) + ( 0.01368 -0.07184 0.01070 ) + =================================================== + |S| = 0.17487E+00 + pressure = 0.379E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.110E+08 atm + + + dE/da = 0.09338 + dE/db = 0.00140 + dE/dc = 0.01028 + dE/dalpha = 1.16892 + dE/dbeta = 0.08346 + dE/dgamma = -0.70166 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554115E+01 + main loop : 0.756902E+02 + epilogue : 0.578830E-01 + total : 0.812892E+02 + cputime/step: 0.445236E+00 ( 170 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.428259E+00 0.251917E-02 + dot products : 0.218709E+02 0.128652E+00 + geodesic : 0.127710E+02 0.751232E-01 + ffm_dgemm : 0.383603E+01 0.225649E-01 + fmf_dgemm : 0.967742E+01 0.569260E-01 + m_diagonalize : 0.844316E-01 0.496657E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.112020E+01 0.658940E-02 + local pseudopotentials : 0.952744E-02 0.560438E-04 + non-local pseudopotentials : 0.248269E+02 0.146041E+00 + hartree potentials : 0.387461E-01 0.227918E-03 + ion-ion interaction : 0.332119E+01 0.195364E-01 + structure factors : 0.527121E+00 0.310071E-02 + phase factors : 0.760555E-04 0.447385E-06 + masking and packing : 0.187290E+01 0.110170E-01 + queue fft : 0.176490E+02 0.103818E+00 + queue fft (serial) : 0.941450E+01 0.553794E-01 + queue fft (message passing): 0.723364E+01 0.425508E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:50:49 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 55 -207.91416408 3.2D-03 0.09915 0.02061 0.00060 0.00415 13353.4 + ok + + Taking step in negative mode 1 eval=-8.1D+00 grad= 7.8D-02 step=-9.7D-03 + Forcing step in negative mode 2 eval=-3.5D+00 grad= 4.3D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-6.8D-02 grad= 5.9D-02 step=-9.0D-02 + Restricting large step in mode 4 eval= 1.6D-02 step= 4.5D+00 new= 3.0D-01 + Restricting large step in mode 5 eval= 5.2D-02 step= 1.4D+00 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.36 + Restricting overall step due to uphill motion. alpha= 0.18 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:50:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99936853047264 47.99999999999997 6.3146952735593231E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.899 -0.636 1.781 > + a2=< -0.361 14.027 0.288 > + a3=< -1.441 0.218 14.988 > + reciprocal: b1=< 0.780 0.019 0.075 > + b2=< 0.037 0.449 -0.003 > + b3=< -0.093 -0.011 0.410 > + lattice: a= 8.122 b= 14.035 c= 15.059 + alpha= 87.860 beta= 82.873 gamma= 95.668 + omega= 1692.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3901 waves 3901 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3901 waves 3901 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54736996 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:50:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078874585E+03 -0.21147E-04 0.13977E-02 + 20 -0.2078875602E+03 -0.58689E-05 0.33402E-04 + 30 -0.2078875839E+03 -0.10178E-05 0.66840E-05 + 40 -0.2078875908E+03 -0.52676E-06 0.10023E-05 + 50 -0.2078875942E+03 -0.21760E-06 0.55500E-06 + 60 -0.2078875955E+03 -0.86603E-07 0.21578E-06 + 70 -0.2078875961E+03 -0.33269E-07 0.56900E-07 + 80 -0.2078875963E+03 -0.15237E-07 0.15586E-07 + 90 -0.2078875964E+03 -0.99566E-08 0.15159E-07 + 100 -0.2078875965E+03 -0.54555E-08 0.77871E-08 + 110 -0.2078875965E+03 -0.13222E-08 0.21566E-08 + 120 -0.2078875965E+03 -0.94508E-09 0.35161E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:52:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078875965E+03 ( -0.98994E+01/ion) + total orbital energy: -0.1706413927E+02 ( -0.35550E+00/electron) + hartree energy : 0.1164047494E+03 ( 0.24251E+01/electron) + exc-corr energy : -0.5063901782E+02 ( -0.10550E+01/electron) + ion-ion energy : -0.8927997040E+02 ( -0.42514E+01/ion) + + kinetic (planewave) : 0.1443613111E+03 ( 0.30075E+01/electron) + V_local (planewave) : -0.3261397850E+03 ( -0.67946E+01/electron) + V_nl (planewave) : -0.2594883864E+01 ( -0.54060E-01/electron) + V_Coul (planewave) : 0.2328094988E+03 ( 0.48502E+01/electron) + V_xc. (planewave) : -0.6550028038E+02 ( -0.13646E+01/electron) + Virial Coefficient : -0.1118204380E+01 + + orbital energies: + 0.1459458E+00 ( 3.971eV) + 0.1250805E+00 ( 3.404eV) + 0.1206957E+00 ( 3.284eV) + 0.1044996E+00 ( 2.844eV) + 0.1022455E+00 ( 2.782eV) + 0.9520447E-01 ( 2.591eV) + 0.9191629E-01 ( 2.501eV) + 0.8416649E-01 ( 2.290eV) + 0.7609697E-01 ( 2.071eV) + 0.7017305E-01 ( 1.910eV) + 0.5413425E-01 ( 1.473eV) + 0.4090958E-01 ( 1.113eV) + 0.3777098E-01 ( 1.028eV) + 0.3579824E-01 ( 0.974eV) + 0.1703775E-01 ( 0.464eV) + 0.1173592E-01 ( 0.319eV) + 0.2368436E-02 ( 0.064eV) + -0.1311676E-01 ( -0.357eV) + -0.1504504E-01 ( -0.409eV) + -0.2813924E-01 ( -0.766eV) + -0.6212763E-01 ( -1.691eV) + -0.6696162E-01 ( -1.822eV) + -0.7243891E-01 ( -1.971eV) + -0.9141699E-01 ( -2.488eV) + -0.9297404E-01 ( -2.530eV) + -0.9735824E-01 ( -2.649eV) + -0.1160284E+00 ( -3.157eV) + -0.1209307E+00 ( -3.291eV) + -0.1329751E+00 ( -3.618eV) + -0.1377762E+00 ( -3.749eV) + -0.1432750E+00 ( -3.899eV) + -0.1469347E+00 ( -3.998eV) + -0.1669395E+00 ( -4.543eV) + -0.1861914E+00 ( -5.067eV) + -0.2538686E+00 ( -6.908eV) + -0.2618830E+00 ( -7.126eV) + -0.5412074E+00 ( -14.727eV) + -0.5439744E+00 ( -14.802eV) + -0.5463768E+00 ( -14.868eV) + -0.5532714E+00 ( -15.055eV) + -0.6015296E+00 ( -16.369eV) + -0.6060331E+00 ( -16.491eV) + -0.6445581E+00 ( -17.539eV) + -0.6499899E+00 ( -17.687eV) + -0.6672290E+00 ( -18.156eV) + -0.6719903E+00 ( -18.286eV) + -0.7552915E+00 ( -20.553eV) + -0.7600167E+00 ( -20.681eV) + + Total PSPW energy : -0.2078875965E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0665, 0.1565, 0.2650 ) au +|mu| = 0.3149 au, 0.8003 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0665, 0.1565, 0.2650 ) au +|mu| = 0.3149 au, 0.8003 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.556868E+01 + main loop : 0.102852E+03 + epilogue : 0.590270E-01 + total : 0.108479E+03 + cputime/step: 0.397111E+00 ( 259 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.571681E+00 0.220726E-02 + dot products : 0.320730E+02 0.123834E+00 + geodesic : 0.204539E+02 0.789725E-01 + ffm_dgemm : 0.576540E+01 0.222602E-01 + fmf_dgemm : 0.144368E+02 0.557405E-01 + m_diagonalize : 0.130849E+00 0.505207E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170631E+01 0.658808E-02 + local pseudopotentials : 0.123096E-02 0.475272E-05 + non-local pseudopotentials : 0.352838E+02 0.136231E+00 + hartree potentials : 0.588539E-01 0.227235E-03 + ion-ion interaction : 0.355861E+01 0.137398E-01 + structure factors : 0.731053E+00 0.282260E-02 + phase factors : 0.801086E-04 0.309300E-06 + masking and packing : 0.282226E+01 0.108968E-01 + queue fft : 0.268966E+02 0.103848E+00 + queue fft (serial) : 0.143380E+02 0.553591E-01 + queue fft (message passing): 0.110048E+02 0.424896E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:52:37 2011 <<< + Line search: + step= 0.18 grad=-7.9D-02 hess= 1.3D+00 energy= -207.887597 mode=bracket + new step= 0.03 predicted energy= -207.915398 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:52:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993171881656 48.00000000000000 6.8281183438045900E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.941 -0.634 1.782 > + a2=< -0.349 14.028 0.244 > + a3=< -1.441 0.172 14.990 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.163 b= 14.035 c= 15.060 + alpha= 88.218 beta= 82.919 gamma= 95.628 + omega= 1702.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55100902 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:52:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079087253E+03 -0.15956E-04 0.10496E-02 + 20 -0.2079088016E+03 -0.44648E-05 0.25304E-04 + 30 -0.2079088199E+03 -0.79982E-06 0.55473E-05 + 40 -0.2079088252E+03 -0.40813E-06 0.85312E-06 + 50 -0.2079088279E+03 -0.17480E-06 0.42714E-06 + 60 -0.2079088290E+03 -0.79452E-07 0.20582E-06 + 70 -0.2079088296E+03 -0.33980E-07 0.62430E-07 + 80 -0.2079088298E+03 -0.15032E-07 0.15529E-07 + 90 -0.2079088299E+03 -0.89959E-08 0.15243E-07 + 100 -0.2079088300E+03 -0.54658E-08 0.81607E-08 + 110 -0.2079088300E+03 -0.15333E-08 0.24697E-08 + 120 -0.2079088300E+03 -0.90553E-09 0.75119E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:54:28 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079088300E+03 ( -0.99004E+01/ion) + total orbital energy: -0.1715547836E+02 ( -0.35741E+00/electron) + hartree energy : 0.1166381494E+03 ( 0.24300E+01/electron) + exc-corr energy : -0.5061432594E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8897002989E+02 ( -0.42367E+01/ion) + + kinetic (planewave) : 0.1442877202E+03 ( 0.30060E+01/electron) + V_local (planewave) : -0.3266326567E+03 ( -0.68048E+01/electron) + V_nl (planewave) : -0.2617687142E+01 ( -0.54535E-01/electron) + V_Coul (planewave) : 0.2332762989E+03 ( 0.48599E+01/electron) + V_xc. (planewave) : -0.6546915363E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1118897702E+01 + + orbital energies: + 0.1432193E+00 ( 3.897eV) + 0.1229271E+00 ( 3.345eV) + 0.1188094E+00 ( 3.233eV) + 0.1043720E+00 ( 2.840eV) + 0.1011369E+00 ( 2.752eV) + 0.9365267E-01 ( 2.548eV) + 0.8955005E-01 ( 2.437eV) + 0.8303600E-01 ( 2.260eV) + 0.7549187E-01 ( 2.054eV) + 0.6908494E-01 ( 1.880eV) + 0.5442021E-01 ( 1.481eV) + 0.3927176E-01 ( 1.069eV) + 0.3705374E-01 ( 1.008eV) + 0.3457343E-01 ( 0.941eV) + 0.1655373E-01 ( 0.450eV) + 0.1127774E-01 ( 0.307eV) + 0.1790357E-02 ( 0.049eV) + -0.1435597E-01 ( -0.391eV) + -0.1659713E-01 ( -0.452eV) + -0.3004329E-01 ( -0.818eV) + -0.6352994E-01 ( -1.729eV) + -0.6799425E-01 ( -1.850eV) + -0.7243062E-01 ( -1.971eV) + -0.9132975E-01 ( -2.485eV) + -0.9399836E-01 ( -2.558eV) + -0.9712529E-01 ( -2.643eV) + -0.1160489E+00 ( -3.158eV) + -0.1215246E+00 ( -3.307eV) + -0.1340080E+00 ( -3.647eV) + -0.1390021E+00 ( -3.782eV) + -0.1442028E+00 ( -3.924eV) + -0.1481394E+00 ( -4.031eV) + -0.1674850E+00 ( -4.558eV) + -0.1868203E+00 ( -5.084eV) + -0.2554254E+00 ( -6.951eV) + -0.2633415E+00 ( -7.166eV) + -0.5420921E+00 ( -14.751eV) + -0.5450089E+00 ( -14.831eV) + -0.5478396E+00 ( -14.908eV) + -0.5554841E+00 ( -15.116eV) + -0.6007386E+00 ( -16.347eV) + -0.6053321E+00 ( -16.472eV) + -0.6449195E+00 ( -17.549eV) + -0.6503734E+00 ( -17.698eV) + -0.6682808E+00 ( -18.185eV) + -0.6730103E+00 ( -18.314eV) + -0.7563578E+00 ( -20.582eV) + -0.7611206E+00 ( -20.711eV) + + Total PSPW energy : -0.2079088300E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0710, 0.1569, 0.2657 ) au +|mu| = 0.3166 au, 0.8047 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0710, 0.1569, 0.2657 ) au +|mu| = 0.3166 au, 0.8047 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552753E+01 + main loop : 0.105277E+03 + epilogue : 0.627408E-01 + total : 0.110867E+03 + cputime/step: 0.394296E+00 ( 267 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.592491E+00 0.221907E-02 + dot products : 0.329898E+02 0.123557E+00 + geodesic : 0.208371E+02 0.780416E-01 + ffm_dgemm : 0.577095E+01 0.216140E-01 + fmf_dgemm : 0.147136E+02 0.551072E-01 + m_diagonalize : 0.131901E+00 0.494010E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176019E+01 0.659248E-02 + local pseudopotentials : 0.130701E-02 0.489517E-05 + non-local pseudopotentials : 0.362352E+02 0.135712E+00 + hartree potentials : 0.604780E-01 0.226509E-03 + ion-ion interaction : 0.356101E+01 0.133371E-01 + structure factors : 0.738464E+00 0.276578E-02 + phase factors : 0.870228E-04 0.325928E-06 + masking and packing : 0.294559E+01 0.110322E-01 + queue fft : 0.278335E+02 0.104245E+00 + queue fft (serial) : 0.148019E+02 0.554379E-01 + queue fft (message passing): 0.114614E+02 0.429267E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:54:28 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:54:28 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.947 -0.634 1.782 > + a2=< -0.347 14.028 0.238 > + a3=< -1.441 0.164 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.169 b= 14.035 c= 15.061 + alpha= 88.274 beta= 82.926 gamma= 95.621 + omega= 1703.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55158064 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:54:34 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079108758E+03 -0.36208E-06 0.26709E-04 + 20 -0.2079108772E+03 -0.75662E-07 0.34076E-06 + 30 -0.2079108776E+03 -0.13369E-07 0.83657E-07 + 40 -0.2079108776E+03 -0.30192E-08 0.10630E-07 + 50 -0.2079108776E+03 -0.11143E-08 0.11958E-08 + 60 -0.2079108776E+03 -0.98903E-09 0.12962E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:55:21 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079108776E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1717322213E+02 ( -0.35778E+00/electron) + hartree energy : 0.1166703125E+03 ( 0.24306E+01/electron) + exc-corr energy : -0.5060990036E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8892098791E+02 ( -0.42343E+01/ion) + + kinetic (planewave) : 0.1442708321E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3267029107E+03 ( -0.68063E+01/electron) + V_nl (planewave) : -0.2618223229E+01 ( -0.54546E-01/electron) + V_Coul (planewave) : 0.2333406249E+03 ( 0.48613E+01/electron) + V_xc. (planewave) : -0.6546354524E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119034609E+01 + + orbital energies: + 0.1428289E+00 ( 3.887eV) + 0.1226814E+00 ( 3.338eV) + 0.1185755E+00 ( 3.227eV) + 0.1041653E+00 ( 2.835eV) + 0.1010060E+00 ( 2.749eV) + 0.9335732E-01 ( 2.540eV) + 0.8920529E-01 ( 2.427eV) + 0.8290081E-01 ( 2.256eV) + 0.7527902E-01 ( 2.048eV) + 0.6882129E-01 ( 1.873eV) + 0.5441860E-01 ( 1.481eV) + 0.3903611E-01 ( 1.062eV) + 0.3698213E-01 ( 1.006eV) + 0.3438938E-01 ( 0.936eV) + 0.1641688E-01 ( 0.447eV) + 0.1112790E-01 ( 0.303eV) + 0.1634533E-02 ( 0.044eV) + -0.1456093E-01 ( -0.396eV) + -0.1689263E-01 ( -0.460eV) + -0.3035049E-01 ( -0.826eV) + -0.6369486E-01 ( -1.733eV) + -0.6824229E-01 ( -1.857eV) + -0.7245173E-01 ( -1.972eV) + -0.9140099E-01 ( -2.487eV) + -0.9419266E-01 ( -2.563eV) + -0.9723427E-01 ( -2.646eV) + -0.1161224E+00 ( -3.160eV) + -0.1216787E+00 ( -3.311eV) + -0.1341659E+00 ( -3.651eV) + -0.1391574E+00 ( -3.787eV) + -0.1443825E+00 ( -3.929eV) + -0.1482898E+00 ( -4.035eV) + -0.1676246E+00 ( -4.561eV) + -0.1869650E+00 ( -5.088eV) + -0.2557181E+00 ( -6.958eV) + -0.2636173E+00 ( -7.173eV) + -0.5422699E+00 ( -14.756eV) + -0.5452072E+00 ( -14.836eV) + -0.5481303E+00 ( -14.916eV) + -0.5558145E+00 ( -15.125eV) + -0.6006954E+00 ( -16.346eV) + -0.6053022E+00 ( -16.471eV) + -0.6451381E+00 ( -17.555eV) + -0.6506016E+00 ( -17.704eV) + -0.6685025E+00 ( -18.191eV) + -0.6732139E+00 ( -18.319eV) + -0.7565302E+00 ( -20.586eV) + -0.7612892E+00 ( -20.716eV) + + Total PSPW energy : -0.2079108776E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0709, 0.1566, 0.2646 ) au +|mu| = 0.3155 au, 0.8019 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0709, 0.1566, 0.2646 ) au +|mu| = 0.3155 au, 0.8019 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550329E+01 + main loop : 0.475855E+02 + epilogue : 0.605631E-01 + total : 0.531494E+02 + cputime/step: 0.403267E+00 ( 118 evalulations, 51 linesearches) + + +Time spent doing total step + FFTs : 0.261373E+00 0.221502E-02 + dot products : 0.147579E+02 0.125067E+00 + geodesic : 0.919175E+01 0.778962E-01 + ffm_dgemm : 0.270805E+01 0.229496E-01 + fmf_dgemm : 0.668956E+01 0.566912E-01 + m_diagonalize : 0.603254E-01 0.511232E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.776925E+00 0.658411E-02 + local pseudopotentials : 0.130701E-02 0.110764E-04 + non-local pseudopotentials : 0.164995E+02 0.139826E+00 + hartree potentials : 0.274611E-01 0.232721E-03 + ion-ion interaction : 0.177914E+01 0.150775E-01 + structure factors : 0.357850E+00 0.303263E-02 + phase factors : 0.870228E-04 0.737481E-06 + masking and packing : 0.133528E+01 0.113160E-01 + queue fft : 0.124345E+02 0.105377E+00 + queue fft (serial) : 0.656739E+01 0.556558E-01 + queue fft (message passing): 0.513643E+01 0.435291E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:55:21 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:55:21 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.346 14.029 0.233 > + a3=< -1.441 0.159 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.312 beta= 82.931 gamma= 95.617 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55196123 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:55:27 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079174557E+03 -0.41814E-06 0.20853E-04 + 20 -0.2079174582E+03 -0.16184E-06 0.46170E-06 + 30 -0.2079174591E+03 -0.48437E-07 0.10637E-06 + 40 -0.2079174595E+03 -0.21552E-07 0.41220E-07 + 50 -0.2079174596E+03 -0.78473E-08 0.23173E-07 + 60 -0.2079174596E+03 -0.16928E-08 0.52273E-08 + 70 -0.2079174596E+03 -0.97887E-09 0.82679E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:56:25 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174596E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717890874E+02 ( -0.35789E+00/electron) + hartree energy : 0.1167036693E+03 ( 0.24313E+01/electron) + exc-corr energy : -0.5060862909E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888828197E+02 ( -0.42328E+01/ion) + + kinetic (planewave) : 0.1442775182E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267728937E+03 ( -0.68078E+01/electron) + V_nl (planewave) : -0.2628842386E+01 ( -0.54768E-01/electron) + V_Coul (planewave) : 0.2334073385E+03 ( 0.48627E+01/electron) + V_xc. (planewave) : -0.6546202943E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119068507E+01 + + orbital energies: + 0.1424216E+00 ( 3.876eV) + 0.1225373E+00 ( 3.334eV) + 0.1185128E+00 ( 3.225eV) + 0.1042251E+00 ( 2.836eV) + 0.1009204E+00 ( 2.746eV) + 0.9307346E-01 ( 2.533eV) + 0.8898405E-01 ( 2.421eV) + 0.8272180E-01 ( 2.251eV) + 0.7526553E-01 ( 2.048eV) + 0.6859801E-01 ( 1.867eV) + 0.5434901E-01 ( 1.479eV) + 0.3880952E-01 ( 1.056eV) + 0.3680779E-01 ( 1.002eV) + 0.3426486E-01 ( 0.932eV) + 0.1624698E-01 ( 0.442eV) + 0.1097902E-01 ( 0.299eV) + 0.1513535E-02 ( 0.041eV) + -0.1470508E-01 ( -0.400eV) + -0.1703476E-01 ( -0.464eV) + -0.3042810E-01 ( -0.828eV) + -0.6386323E-01 ( -1.738eV) + -0.6828235E-01 ( -1.858eV) + -0.7234694E-01 ( -1.969eV) + -0.9127057E-01 ( -2.484eV) + -0.9428213E-01 ( -2.566eV) + -0.9713403E-01 ( -2.643eV) + -0.1161082E+00 ( -3.159eV) + -0.1216581E+00 ( -3.311eV) + -0.1340979E+00 ( -3.649eV) + -0.1392486E+00 ( -3.789eV) + -0.1443109E+00 ( -3.927eV) + -0.1483342E+00 ( -4.036eV) + -0.1675288E+00 ( -4.559eV) + -0.1868825E+00 ( -5.085eV) + -0.2559115E+00 ( -6.964eV) + -0.2637599E+00 ( -7.177eV) + -0.5423664E+00 ( -14.759eV) + -0.5453118E+00 ( -14.839eV) + -0.5482407E+00 ( -14.919eV) + -0.5558250E+00 ( -15.125eV) + -0.6005819E+00 ( -16.343eV) + -0.6051964E+00 ( -16.468eV) + -0.6449962E+00 ( -17.551eV) + -0.6504212E+00 ( -17.699eV) + -0.6684590E+00 ( -18.190eV) + -0.6731333E+00 ( -18.317eV) + -0.7566357E+00 ( -20.589eV) + -0.7613298E+00 ( -20.717eV) + + Total PSPW energy : -0.2079174596E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1554, 0.2618 ) au +|mu| = 0.3128 au, 0.7949 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1554, 0.2618 ) au +|mu| = 0.3128 au, 0.7949 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550669E+01 + main loop : 0.582867E+02 + epilogue : 0.593879E-01 + total : 0.638528E+02 + cputime/step: 0.393829E+00 ( 148 evalulations, 63 linesearches) + + +Time spent doing total step + FFTs : 0.329366E+00 0.222545E-02 + dot products : 0.179176E+02 0.121065E+00 + geodesic : 0.107636E+02 0.727272E-01 + ffm_dgemm : 0.330171E+01 0.223089E-01 + fmf_dgemm : 0.825015E+01 0.557442E-01 + m_diagonalize : 0.740809E-01 0.500547E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.974920E+00 0.658730E-02 + local pseudopotentials : 0.129700E-02 0.876349E-05 + non-local pseudopotentials : 0.203477E+02 0.137484E+00 + hartree potentials : 0.335186E-01 0.226477E-03 + ion-ion interaction : 0.208258E+01 0.140715E-01 + structure factors : 0.422722E+00 0.285623E-02 + phase factors : 0.879765E-04 0.594436E-06 + masking and packing : 0.167284E+01 0.113030E-01 + queue fft : 0.155810E+02 0.105277E+00 + queue fft (serial) : 0.822258E+01 0.555580E-01 + queue fft (message passing): 0.646617E+01 0.436903E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:56:25 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:56:25 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996216303119 48.00000000000000 3.7836968814985994E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.634 1.782 > + a2=< -0.345 14.029 0.228 > + a3=< -1.441 0.154 14.991 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.061 + alpha= 88.350 beta= 82.936 gamma= 95.613 + omega= 1705.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55234141 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:56:31 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079147310E+03 -0.33600E-06 0.12786E-04 + 20 -0.2079147327E+03 -0.92875E-07 0.52645E-06 + 30 -0.2079147331E+03 -0.19026E-07 0.11966E-06 + 40 -0.2079147332E+03 -0.79397E-08 0.21416E-07 + 50 -0.2079147333E+03 -0.35449E-08 0.71871E-08 + 60 -0.2079147333E+03 -0.18859E-08 0.44301E-08 + 70 -0.2079147333E+03 -0.73472E-09 0.17513E-08 + 80 -0.2079147333E+03 -0.65589E-09 0.10021E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:57:35 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079147333E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1718774363E+02 ( -0.35808E+00/electron) + hartree energy : 0.1167238381E+03 ( 0.24317E+01/electron) + exc-corr energy : -0.5060508782E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885556700E+02 ( -0.42312E+01/ion) + + kinetic (planewave) : 0.1442578169E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3268115097E+03 ( -0.68086E+01/electron) + V_nl (planewave) : -0.2624223773E+01 ( -0.54671E-01/electron) + V_Coul (planewave) : 0.2334476762E+03 ( 0.48635E+01/electron) + V_xc. (planewave) : -0.6545750326E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119146012E+01 + + orbital energies: + 0.1421178E+00 ( 3.867eV) + 0.1224104E+00 ( 3.331eV) + 0.1183877E+00 ( 3.222eV) + 0.1042637E+00 ( 2.837eV) + 0.1008211E+00 ( 2.744eV) + 0.9295601E-01 ( 2.529eV) + 0.8873373E-01 ( 2.415eV) + 0.8253225E-01 ( 2.246eV) + 0.7529802E-01 ( 2.049eV) + 0.6851008E-01 ( 1.864eV) + 0.5446779E-01 ( 1.482eV) + 0.3869242E-01 ( 1.053eV) + 0.3673058E-01 ( 0.999eV) + 0.3417586E-01 ( 0.930eV) + 0.1619538E-01 ( 0.441eV) + 0.1099492E-01 ( 0.299eV) + 0.1511297E-02 ( 0.041eV) + -0.1475610E-01 ( -0.402eV) + -0.1713799E-01 ( -0.466eV) + -0.3050758E-01 ( -0.830eV) + -0.6414149E-01 ( -1.745eV) + -0.6843559E-01 ( -1.862eV) + -0.7240663E-01 ( -1.970eV) + -0.9123869E-01 ( -2.483eV) + -0.9445440E-01 ( -2.570eV) + -0.9712872E-01 ( -2.643eV) + -0.1160528E+00 ( -3.158eV) + -0.1216417E+00 ( -3.310eV) + -0.1341590E+00 ( -3.651eV) + -0.1394068E+00 ( -3.793eV) + -0.1443429E+00 ( -3.928eV) + -0.1484574E+00 ( -4.040eV) + -0.1675315E+00 ( -4.559eV) + -0.1869090E+00 ( -5.086eV) + -0.2561007E+00 ( -6.969eV) + -0.2639345E+00 ( -7.182eV) + -0.5425366E+00 ( -14.763eV) + -0.5454925E+00 ( -14.844eV) + -0.5484356E+00 ( -14.924eV) + -0.5559979E+00 ( -15.130eV) + -0.6006062E+00 ( -16.343eV) + -0.6052328E+00 ( -16.469eV) + -0.6449475E+00 ( -17.550eV) + -0.6503778E+00 ( -17.698eV) + -0.6686238E+00 ( -18.194eV) + -0.6732972E+00 ( -18.321eV) + -0.7568412E+00 ( -20.595eV) + -0.7615381E+00 ( -20.723eV) + + Total PSPW energy : -0.2079147333E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0722, 0.1557, 0.2630 ) au +|mu| = 0.3141 au, 0.7982 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0722, 0.1557, 0.2630 ) au +|mu| = 0.3141 au, 0.7982 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553572E+01 + main loop : 0.642993E+02 + epilogue : 0.572388E-01 + total : 0.698923E+02 + cputime/step: 0.389693E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.364164E+00 0.220706E-02 + dot products : 0.198201E+02 0.120122E+00 + geodesic : 0.118043E+02 0.715409E-01 + ffm_dgemm : 0.369419E+01 0.223890E-01 + fmf_dgemm : 0.894116E+01 0.541888E-01 + m_diagonalize : 0.821266E-01 0.497737E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108250E+01 0.656062E-02 + local pseudopotentials : 0.128913E-02 0.781290E-05 + non-local pseudopotentials : 0.223055E+02 0.135185E+00 + hartree potentials : 0.370183E-01 0.224353E-03 + ion-ion interaction : 0.237204E+01 0.143760E-01 + structure factors : 0.475407E+00 0.288125E-02 + phase factors : 0.832081E-04 0.504291E-06 + masking and packing : 0.180748E+01 0.109544E-01 + queue fft : 0.171878E+02 0.104168E+00 + queue fft (serial) : 0.911616E+01 0.552495E-01 + queue fft (message passing): 0.709672E+01 0.430104E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:57:35 2011 <<< +warning: line search wanted E= -207.915398 found E= -207.908830 Flipped sign to alpha=-0.01 + + -------- + Step 56 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35703784 6.94151435 4.91536639 + 2 Si 14.0000 4.80732192 6.61261856 12.09016976 + 3 Si 14.0000 1.24645369 11.61656151 4.99637562 + 4 Si 14.0000 4.91790607 1.93757140 12.00916053 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24713828 11.53263432 16.07508111 + 7 Mg 12.0000 3.91722148 2.02149859 0.93045504 + 8 O 8.0000 1.12486316 11.59795540 2.31205402 + 9 O 8.0000 5.03949660 1.95617751 14.69348213 + 10 O 8.0000 5.14914935 8.93886859 3.08539675 + 11 O 8.0000 1.01521041 4.61526433 13.92013940 + 12 O 8.0000 1.23146600 6.92435227 2.23247454 + 13 O 8.0000 4.93289376 6.62978064 14.77306161 + 14 O 8.0000 -0.66500667 13.07113429 5.47006500 + 15 O 8.0000 6.82936644 0.48299862 11.53547116 + 16 O 8.0000 3.31763213 12.50458439 6.37688202 + 17 O 8.0000 2.84672763 1.04954852 10.62865413 + 18 O 8.0000 1.19743479 9.29928387 5.81163410 + 19 O 8.0000 4.96692497 4.25484904 11.19390205 + 20 H 1.0000 5.19323700 8.96177670 4.48013039 + 21 H 1.0000 0.97112276 4.59235622 12.52540576 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.952 -0.634 1.782 > + a2=< -0.346 14.029 0.233 > + a3=< -1.441 0.159 14.991 > + a= 8.174 b= 14.035 c= 15.061 + alpha= 88.312 beta= 82.931 gamma= 95.617 + omega= 1704.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:57:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994936757129 48.00000000000001 5.0632428710173372E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.346 14.029 0.233 > + a3=< -1.441 0.159 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.312 beta= 82.931 gamma= 95.617 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55196123 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:57:41 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079174574E+03 -0.33525E-06 0.12066E-04 + 20 -0.2079174590E+03 -0.93725E-07 0.51292E-06 + 30 -0.2079174594E+03 -0.18996E-07 0.11588E-06 + 40 -0.2079174596E+03 -0.74820E-08 0.20514E-07 + 50 -0.2079174596E+03 -0.32444E-08 0.63549E-08 + 60 -0.2079174596E+03 -0.17544E-08 0.41091E-08 + 70 -0.2079174596E+03 -0.67699E-09 0.16734E-08 + 80 -0.2079174596E+03 -0.60456E-09 0.92696E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 10:58:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174596E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717891991E+02 ( -0.35789E+00/electron) + hartree energy : 0.1167036581E+03 ( 0.24313E+01/electron) + exc-corr energy : -0.5060862911E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888828197E+02 ( -0.42328E+01/ion) + + kinetic (planewave) : 0.1442775308E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267728901E+03 ( -0.68078E+01/electron) + V_nl (planewave) : -0.2628847307E+01 ( -0.54768E-01/electron) + V_Coul (planewave) : 0.2334073162E+03 ( 0.48627E+01/electron) + V_xc. (planewave) : -0.6546202943E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119068574E+01 + + orbital energies: + 0.1424250E+00 ( 3.876eV) + 0.1225344E+00 ( 3.334eV) + 0.1185113E+00 ( 3.225eV) + 0.1042266E+00 ( 2.836eV) + 0.1009220E+00 ( 2.746eV) + 0.9307203E-01 ( 2.533eV) + 0.8898306E-01 ( 2.421eV) + 0.8272450E-01 ( 2.251eV) + 0.7526416E-01 ( 2.048eV) + 0.6860058E-01 ( 1.867eV) + 0.5435092E-01 ( 1.479eV) + 0.3880832E-01 ( 1.056eV) + 0.3680821E-01 ( 1.002eV) + 0.3426374E-01 ( 0.932eV) + 0.1624701E-01 ( 0.442eV) + 0.1097839E-01 ( 0.299eV) + 0.1513065E-02 ( 0.041eV) + -0.1470527E-01 ( -0.400eV) + -0.1703600E-01 ( -0.464eV) + -0.3043026E-01 ( -0.828eV) + -0.6386377E-01 ( -1.738eV) + -0.6828332E-01 ( -1.858eV) + -0.7234553E-01 ( -1.969eV) + -0.9127086E-01 ( -2.484eV) + -0.9428181E-01 ( -2.566eV) + -0.9713488E-01 ( -2.643eV) + -0.1161067E+00 ( -3.159eV) + -0.1216577E+00 ( -3.311eV) + -0.1340996E+00 ( -3.649eV) + -0.1392492E+00 ( -3.789eV) + -0.1443126E+00 ( -3.927eV) + -0.1483347E+00 ( -4.036eV) + -0.1675301E+00 ( -4.559eV) + -0.1868840E+00 ( -5.085eV) + -0.2559102E+00 ( -6.964eV) + -0.2637584E+00 ( -7.177eV) + -0.5423629E+00 ( -14.759eV) + -0.5453089E+00 ( -14.839eV) + -0.5482416E+00 ( -14.919eV) + -0.5558274E+00 ( -15.125eV) + -0.6005797E+00 ( -16.343eV) + -0.6051941E+00 ( -16.468eV) + -0.6449998E+00 ( -17.551eV) + -0.6504236E+00 ( -17.699eV) + -0.6684610E+00 ( -18.190eV) + -0.6731352E+00 ( -18.317eV) + -0.7566353E+00 ( -20.589eV) + -0.7613286E+00 ( -20.717eV) + + Total PSPW energy : -0.2079174596E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1554, 0.2618 ) au +|mu| = 0.3128 au, 0.7950 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1554, 0.2618 ) au +|mu| = 0.3128 au, 0.7950 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09999 0.05630 -0.00491 ) + ( 0.07743 0.00334 -0.07709 ) + ( 0.01366 -0.07200 0.01100 ) + =================================================== + |S| = 0.17502E+00 + pressure = 0.381E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09425 + dE/db = 0.00075 + dE/dc = 0.01060 + dE/dalpha = 1.16985 + dE/dbeta = 0.08487 + dE/dgamma = -0.69659 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553163E+01 + main loop : 0.744201E+02 + epilogue : 0.596991E-01 + total : 0.800115E+02 + cputime/step: 0.442977E+00 ( 168 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.422729E+00 0.251624E-02 + dot products : 0.215096E+02 0.128033E+00 + geodesic : 0.123467E+02 0.734923E-01 + ffm_dgemm : 0.370453E+01 0.220508E-01 + fmf_dgemm : 0.926492E+01 0.551483E-01 + m_diagonalize : 0.825186E-01 0.491182E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110207E+01 0.655996E-02 + local pseudopotentials : 0.972486E-02 0.578860E-04 + non-local pseudopotentials : 0.244875E+02 0.145759E+00 + hartree potentials : 0.376394E-01 0.224044E-03 + ion-ion interaction : 0.329726E+01 0.196266E-01 + structure factors : 0.517179E+00 0.307845E-02 + phase factors : 0.782013E-04 0.465484E-06 + masking and packing : 0.187637E+01 0.111689E-01 + queue fft : 0.174459E+02 0.103844E+00 + queue fft (serial) : 0.923575E+01 0.549747E-01 + queue fft (message passing): 0.721095E+01 0.429223E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 10:58:55 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 56 -207.91745963 -3.3D-03 0.09999 0.02063 0.00048 0.00245 13839.7 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.7D-02 step=-9.7D-03 + Forcing step in negative mode 2 eval=-3.3D+00 grad= 3.8D-03 step=-9.0D-03 + Limiting step in negative mode 3 eval=-1.8D-02 grad= 6.1D-02 step=-9.0D-02 + Restricting large step in mode 4 eval= 1.7D-02 step= 4.5D+00 new= 3.0D-01 + Restricting large step in mode 5 eval= 5.6D-02 step= 1.3D+00 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.40 + Restricting overall step due to uphill motion. alpha= 0.36 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 10:58:55 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99891939693199 48.00000000000001 1.0806030680114986E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.860 -0.637 1.781 > + a2=< -0.374 14.026 0.342 > + a3=< -1.441 0.269 14.986 > + reciprocal: b1=< 0.784 0.019 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.013 0.410 > + lattice: a= 8.084 b= 14.035 c= 15.058 + alpha= 87.439 beta= 82.834 gamma= 95.698 + omega= 1683.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3881 waves 3881 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3881 waves 3881 per task) + ewald summation: cut radius= 2.57 and 8 + madelung= 1.54406160 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 10:59:01 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078720690E+03 -0.65872E-04 0.49934E-02 + 20 -0.2078723363E+03 -0.14503E-04 0.67571E-04 + 30 -0.2078723962E+03 -0.24000E-05 0.17239E-04 + 40 -0.2078724104E+03 -0.10324E-05 0.16082E-05 + 50 -0.2078724178E+03 -0.51210E-06 0.97285E-06 + 60 -0.2078724209E+03 -0.20766E-06 0.47337E-06 + 70 -0.2078724223E+03 -0.83929E-07 0.13084E-06 + 80 -0.2078724228E+03 -0.42511E-07 0.39179E-07 + 90 -0.2078724231E+03 -0.25637E-07 0.41610E-07 + 100 -0.2078724233E+03 -0.10887E-07 0.15750E-07 + 110 -0.2078724234E+03 -0.24885E-08 0.40322E-08 + 120 -0.2078724234E+03 -0.99466E-09 0.40774E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:00:46 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078724234E+03 ( -0.98987E+01/ion) + total orbital energy: -0.1697294610E+02 ( -0.35360E+00/electron) + hartree energy : 0.1161379946E+03 ( 0.24195E+01/electron) + exc-corr energy : -0.5066323798E+02 ( -0.10555E+01/electron) + ion-ion energy : -0.8962906146E+02 ( -0.42681E+01/ion) + + kinetic (planewave) : 0.1444401726E+03 ( 0.30092E+01/electron) + V_local (planewave) : -0.3255773627E+03 ( -0.67829E+01/electron) + V_nl (planewave) : -0.2580928584E+01 ( -0.53769E-01/electron) + V_Coul (planewave) : 0.2322759893E+03 ( 0.48391E+01/electron) + V_xc. (planewave) : -0.6553081680E+02 ( -0.13652E+01/electron) + Virial Coefficient : -0.1117508487E+01 + + orbital energies: + 0.1484520E+00 ( 4.040eV) + 0.1269770E+00 ( 3.455eV) + 0.1225998E+00 ( 3.336eV) + 0.1048231E+00 ( 2.852eV) + 0.1029147E+00 ( 2.800eV) + 0.9713871E-01 ( 2.643eV) + 0.9422411E-01 ( 2.564eV) + 0.8533619E-01 ( 2.322eV) + 0.7655616E-01 ( 2.083eV) + 0.7121494E-01 ( 1.938eV) + 0.5396630E-01 ( 1.469eV) + 0.4279016E-01 ( 1.164eV) + 0.3882027E-01 ( 1.056eV) + 0.3642849E-01 ( 0.991eV) + 0.1733604E-01 ( 0.472eV) + 0.1234440E-01 ( 0.336eV) + 0.2827754E-02 ( 0.077eV) + -0.1178346E-01 ( -0.321eV) + -0.1386724E-01 ( -0.377eV) + -0.2617997E-01 ( -0.712eV) + -0.6076619E-01 ( -1.654eV) + -0.6579812E-01 ( -1.790eV) + -0.7242903E-01 ( -1.971eV) + -0.9089152E-01 ( -2.473eV) + -0.9220807E-01 ( -2.509eV) + -0.9736211E-01 ( -2.649eV) + -0.1158063E+00 ( -3.151eV) + -0.1203210E+00 ( -3.274eV) + -0.1319316E+00 ( -3.590eV) + -0.1367832E+00 ( -3.722eV) + -0.1421325E+00 ( -3.868eV) + -0.1459961E+00 ( -3.973eV) + -0.1667041E+00 ( -4.536eV) + -0.1857927E+00 ( -5.056eV) + -0.2525788E+00 ( -6.873eV) + -0.2605192E+00 ( -7.089eV) + -0.5397211E+00 ( -14.687eV) + -0.5427879E+00 ( -14.770eV) + -0.5451050E+00 ( -14.833eV) + -0.5511499E+00 ( -14.998eV) + -0.6020652E+00 ( -16.383eV) + -0.6064868E+00 ( -16.503eV) + -0.6439602E+00 ( -17.523eV) + -0.6492276E+00 ( -17.667eV) + -0.6661873E+00 ( -18.128eV) + -0.6709937E+00 ( -18.259eV) + -0.7545220E+00 ( -20.532eV) + -0.7591657E+00 ( -20.658eV) + + Total PSPW energy : -0.2078724234E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0659, 0.1563, 0.2650 ) au +|mu| = 0.3146 au, 0.7996 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0659, 0.1563, 0.2650 ) au +|mu| = 0.3146 au, 0.7996 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549774E+01 + main loop : 0.105315E+03 + epilogue : 0.586710E-01 + total : 0.110871E+03 + cputime/step: 0.392965E+00 ( 268 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.585748E+00 0.218563E-02 + dot products : 0.329849E+02 0.123078E+00 + geodesic : 0.211235E+02 0.788190E-01 + ffm_dgemm : 0.592253E+01 0.220990E-01 + fmf_dgemm : 0.148063E+02 0.552474E-01 + m_diagonalize : 0.133415E+00 0.497818E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.175638E+01 0.655367E-02 + local pseudopotentials : 0.125813E-02 0.469453E-05 + non-local pseudopotentials : 0.359338E+02 0.134081E+00 + hartree potentials : 0.615020E-01 0.229485E-03 + ion-ion interaction : 0.353067E+01 0.131741E-01 + structure factors : 0.728512E+00 0.271833E-02 + phase factors : 0.820160E-04 0.306030E-06 + masking and packing : 0.292152E+01 0.109012E-01 + queue fft : 0.277525E+02 0.103554E+00 + queue fft (serial) : 0.147523E+02 0.550458E-01 + queue fft (message passing): 0.113551E+02 0.423699E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:00:46 2011 <<< + Line search: + step= 0.36 grad=-7.6D-02 hess= 5.5D-01 energy= -207.872423 mode=bracket + new step= 0.07 predicted energy= -207.920054 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:00:46 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99988452147867 48.00000000000001 1.1547852133020342E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.935 -0.634 1.782 > + a2=< -0.351 14.028 0.254 > + a3=< -1.441 0.180 14.990 > + reciprocal: b1=< 0.777 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.157 b= 14.035 c= 15.060 + alpha= 88.147 beta= 82.913 gamma= 95.632 + omega= 1700.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3925 waves 3925 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3925 waves 3925 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55047786 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:00:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079083307E+03 -0.45482E-04 0.35124E-02 + 20 -0.2079085068E+03 -0.96314E-05 0.42421E-04 + 30 -0.2079085475E+03 -0.16687E-05 0.12842E-04 + 40 -0.2079085571E+03 -0.69693E-06 0.11420E-05 + 50 -0.2079085621E+03 -0.35301E-06 0.53655E-06 + 60 -0.2079085644E+03 -0.15895E-06 0.34525E-06 + 70 -0.2079085655E+03 -0.72410E-07 0.14128E-06 + 80 -0.2079085660E+03 -0.37117E-07 0.34839E-07 + 90 -0.2079085663E+03 -0.19882E-07 0.34906E-07 + 100 -0.2079085664E+03 -0.99853E-08 0.16969E-07 + 110 -0.2079085665E+03 -0.27035E-08 0.43622E-08 + 120 -0.2079085665E+03 -0.98632E-09 0.33725E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:02:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079085665E+03 ( -0.99004E+01/ion) + total orbital energy: -0.1714104059E+02 ( -0.35711E+00/electron) + hartree energy : 0.1165947714E+03 ( 0.24291E+01/electron) + exc-corr energy : -0.5061881526E+02 ( -0.10546E+01/electron) + ion-ion energy : -0.8902878951E+02 ( -0.42395E+01/ion) + + kinetic (planewave) : 0.1443059076E+03 ( 0.30064E+01/electron) + V_local (planewave) : -0.3265431594E+03 ( -0.68030E+01/electron) + V_nl (planewave) : -0.2618481299E+01 ( -0.54552E-01/electron) + V_Coul (planewave) : 0.2331895428E+03 ( 0.48581E+01/electron) + V_xc. (planewave) : -0.6547485027E+02 ( -0.13641E+01/electron) + Virial Coefficient : -0.1118782667E+01 + + orbital energies: + 0.1435772E+00 ( 3.907eV) + 0.1233641E+00 ( 3.357eV) + 0.1192370E+00 ( 3.245eV) + 0.1043375E+00 ( 2.839eV) + 0.1012515E+00 ( 2.755eV) + 0.9385746E-01 ( 2.554eV) + 0.8986640E-01 ( 2.445eV) + 0.8311963E-01 ( 2.262eV) + 0.7551935E-01 ( 2.055eV) + 0.6921670E-01 ( 1.883eV) + 0.5434103E-01 ( 1.479eV) + 0.3950573E-01 ( 1.075eV) + 0.3714711E-01 ( 1.011eV) + 0.3481365E-01 ( 0.947eV) + 0.1658823E-01 ( 0.451eV) + 0.1128715E-01 ( 0.307eV) + 0.1865796E-02 ( 0.051eV) + -0.1419499E-01 ( -0.386eV) + -0.1634301E-01 ( -0.445eV) + -0.2969745E-01 ( -0.808eV) + -0.6339312E-01 ( -1.725eV) + -0.6770854E-01 ( -1.842eV) + -0.7237073E-01 ( -1.969eV) + -0.9133600E-01 ( -2.485eV) + -0.9385525E-01 ( -2.554eV) + -0.9714949E-01 ( -2.644eV) + -0.1159986E+00 ( -3.157eV) + -0.1213795E+00 ( -3.303eV) + -0.1338183E+00 ( -3.641eV) + -0.1388803E+00 ( -3.779eV) + -0.1440214E+00 ( -3.919eV) + -0.1479758E+00 ( -4.027eV) + -0.1673650E+00 ( -4.554eV) + -0.1867113E+00 ( -5.081eV) + -0.2552829E+00 ( -6.947eV) + -0.2632229E+00 ( -7.163eV) + -0.5420110E+00 ( -14.749eV) + -0.5448537E+00 ( -14.826eV) + -0.5475632E+00 ( -14.900eV) + -0.5550906E+00 ( -15.105eV) + -0.6008719E+00 ( -16.351eV) + -0.6054397E+00 ( -16.475eV) + -0.6447706E+00 ( -17.545eV) + -0.6502086E+00 ( -17.693eV) + -0.6680438E+00 ( -18.179eV) + -0.6727777E+00 ( -18.307eV) + -0.7561634E+00 ( -20.576eV) + -0.7609173E+00 ( -20.706eV) + + Total PSPW energy : -0.2079085665E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1581, 0.2664 ) au +|mu| = 0.3177 au, 0.8076 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1581, 0.2664 ) au +|mu| = 0.3177 au, 0.8076 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553072E+01 + main loop : 0.105751E+03 + epilogue : 0.595379E-01 + total : 0.111342E+03 + cputime/step: 0.402096E+00 ( 263 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.574760E+00 0.218540E-02 + dot products : 0.335665E+02 0.127629E+00 + geodesic : 0.215491E+02 0.819359E-01 + ffm_dgemm : 0.602898E+01 0.229239E-01 + fmf_dgemm : 0.149766E+02 0.569454E-01 + m_diagonalize : 0.134484E+00 0.511347E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.172386E+01 0.655461E-02 + local pseudopotentials : 0.122690E-02 0.466503E-05 + non-local pseudopotentials : 0.363422E+02 0.138183E+00 + hartree potentials : 0.597954E-01 0.227359E-03 + ion-ion interaction : 0.353771E+01 0.134514E-01 + structure factors : 0.734437E+00 0.279254E-02 + phase factors : 0.758171E-04 0.288278E-06 + masking and packing : 0.288343E+01 0.109636E-01 + queue fft : 0.272834E+02 0.103739E+00 + queue fft (serial) : 0.144500E+02 0.549431E-01 + queue fft (message passing): 0.112746E+02 0.428692E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:02:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:02:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998575807953 48.00000000000000 1.4241920474944436E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.347 14.028 0.238 > + a3=< -1.441 0.165 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.169 b= 14.035 c= 15.061 + alpha= 88.271 beta= 82.927 gamma= 95.621 + omega= 1703.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55159088 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:02:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079118126E+03 -0.16568E-05 0.10901E-03 + 20 -0.2079118201E+03 -0.40748E-06 0.19668E-05 + 30 -0.2079118217E+03 -0.63635E-07 0.42038E-06 + 40 -0.2079118220E+03 -0.16098E-07 0.45004E-07 + 50 -0.2079118221E+03 -0.61028E-08 0.10526E-07 + 60 -0.2079118221E+03 -0.34820E-08 0.60697E-08 + 70 -0.2079118222E+03 -0.16537E-08 0.38547E-08 + 80 -0.2079118222E+03 -0.95908E-09 0.95089E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:03:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079118222E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717220155E+02 ( -0.35775E+00/electron) + hartree energy : 0.1166699103E+03 ( 0.24306E+01/electron) + exc-corr energy : -0.5061009892E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8892342369E+02 ( -0.42344E+01/ion) + + kinetic (planewave) : 0.1442735725E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267015791E+03 ( -0.68063E+01/electron) + V_nl (planewave) : -0.2620203187E+01 ( -0.54588E-01/electron) + V_Coul (planewave) : 0.2333398205E+03 ( 0.48612E+01/electron) + V_xc. (planewave) : -0.6546381226E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119025274E+01 + + orbital energies: + 0.1427798E+00 ( 3.885eV) + 0.1226803E+00 ( 3.338eV) + 0.1185825E+00 ( 3.227eV) + 0.1042034E+00 ( 2.836eV) + 0.1010223E+00 ( 2.749eV) + 0.9334479E-01 ( 2.540eV) + 0.8919000E-01 ( 2.427eV) + 0.8293993E-01 ( 2.257eV) + 0.7528980E-01 ( 2.049eV) + 0.6886028E-01 ( 1.874eV) + 0.5445105E-01 ( 1.482eV) + 0.3901598E-01 ( 1.062eV) + 0.3699787E-01 ( 1.007eV) + 0.3438863E-01 ( 0.936eV) + 0.1646127E-01 ( 0.448eV) + 0.1112841E-01 ( 0.303eV) + 0.1626420E-02 ( 0.044eV) + -0.1456301E-01 ( -0.396eV) + -0.1690897E-01 ( -0.460eV) + -0.3037896E-01 ( -0.827eV) + -0.6367087E-01 ( -1.733eV) + -0.6824401E-01 ( -1.857eV) + -0.7241637E-01 ( -1.971eV) + -0.9136763E-01 ( -2.486eV) + -0.9416913E-01 ( -2.562eV) + -0.9720637E-01 ( -2.645eV) + -0.1160919E+00 ( -3.159eV) + -0.1216442E+00 ( -3.310eV) + -0.1341872E+00 ( -3.651eV) + -0.1392473E+00 ( -3.789eV) + -0.1443996E+00 ( -3.929eV) + -0.1483179E+00 ( -4.036eV) + -0.1676106E+00 ( -4.561eV) + -0.1869530E+00 ( -5.087eV) + -0.2557012E+00 ( -6.958eV) + -0.2635877E+00 ( -7.173eV) + -0.5422026E+00 ( -14.754eV) + -0.5451587E+00 ( -14.835eV) + -0.5481305E+00 ( -14.916eV) + -0.5558302E+00 ( -15.125eV) + -0.6006293E+00 ( -16.344eV) + -0.6052373E+00 ( -16.469eV) + -0.6451467E+00 ( -17.555eV) + -0.6506067E+00 ( -17.704eV) + -0.6684794E+00 ( -18.190eV) + -0.6731906E+00 ( -18.319eV) + -0.7565198E+00 ( -20.586eV) + -0.7612658E+00 ( -20.715eV) + + Total PSPW energy : -0.2079118222E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1562, 0.2641 ) au +|mu| = 0.3149 au, 0.8003 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1562, 0.2641 ) au +|mu| = 0.3149 au, 0.8003 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549709E+01 + main loop : 0.702765E+02 + epilogue : 0.598760E-01 + total : 0.758334E+02 + cputime/step: 0.394812E+00 ( 178 evalulations, 77 linesearches) + + +Time spent doing total step + FFTs : 0.388855E+00 0.218458E-02 + dot products : 0.215011E+02 0.120792E+00 + geodesic : 0.137038E+02 0.769877E-01 + ffm_dgemm : 0.399430E+01 0.224399E-01 + fmf_dgemm : 0.103060E+02 0.578989E-01 + m_diagonalize : 0.884471E-01 0.496894E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.116618E+01 0.655160E-02 + local pseudopotentials : 0.127196E-02 0.714586E-05 + non-local pseudopotentials : 0.243750E+02 0.136938E+00 + hartree potentials : 0.400894E-01 0.225221E-03 + ion-ion interaction : 0.235453E+01 0.132277E-01 + structure factors : 0.488079E+00 0.274202E-02 + phase factors : 0.801086E-04 0.450049E-06 + masking and packing : 0.196977E+01 0.110661E-01 + queue fft : 0.184098E+02 0.103426E+00 + queue fft (serial) : 0.974624E+01 0.547541E-01 + queue fft (message passing): 0.757173E+01 0.425378E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:03:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:03:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996199746379 47.99999999999999 3.8002536207670801E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.634 1.782 > + a2=< -0.345 14.029 0.228 > + a3=< -1.441 0.154 14.991 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.061 + alpha= 88.353 beta= 82.936 gamma= 95.613 + omega= 1705.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55233125 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:03:59 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079146660E+03 -0.11234E-05 0.57898E-04 + 20 -0.2079146717E+03 -0.37155E-06 0.14088E-05 + 30 -0.2079146736E+03 -0.94196E-07 0.42446E-06 + 40 -0.2079146742E+03 -0.44174E-07 0.72702E-07 + 50 -0.2079146745E+03 -0.15785E-07 0.41879E-07 + 60 -0.2079146746E+03 -0.49145E-08 0.17194E-07 + 70 -0.2079146746E+03 -0.10823E-08 0.20990E-08 + 80 -0.2079146746E+03 -0.93067E-09 0.91408E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:05:03 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079146746E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1718723066E+02 ( -0.35807E+00/electron) + hartree energy : 0.1167267503E+03 ( 0.24318E+01/electron) + exc-corr energy : -0.5060515501E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885313037E+02 ( -0.42311E+01/ion) + + kinetic (planewave) : 0.1442582780E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3268171395E+03 ( -0.68087E+01/electron) + V_nl (planewave) : -0.2624277993E+01 ( -0.54672E-01/electron) + V_Coul (planewave) : 0.2334535006E+03 ( 0.48636E+01/electron) + V_xc. (planewave) : -0.6545759177E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119142076E+01 + + orbital energies: + 0.1421209E+00 ( 3.867eV) + 0.1224197E+00 ( 3.331eV) + 0.1183921E+00 ( 3.222eV) + 0.1042729E+00 ( 2.837eV) + 0.1008303E+00 ( 2.744eV) + 0.9296158E-01 ( 2.530eV) + 0.8873330E-01 ( 2.415eV) + 0.8253828E-01 ( 2.246eV) + 0.7530690E-01 ( 2.049eV) + 0.6851332E-01 ( 1.864eV) + 0.5447608E-01 ( 1.482eV) + 0.3869506E-01 ( 1.053eV) + 0.3673817E-01 ( 1.000eV) + 0.3417993E-01 ( 0.930eV) + 0.1620087E-01 ( 0.441eV) + 0.1099962E-01 ( 0.299eV) + 0.1514047E-02 ( 0.041eV) + -0.1475324E-01 ( -0.401eV) + -0.1713577E-01 ( -0.466eV) + -0.3050516E-01 ( -0.830eV) + -0.6413698E-01 ( -1.745eV) + -0.6843128E-01 ( -1.862eV) + -0.7240250E-01 ( -1.970eV) + -0.9123374E-01 ( -2.483eV) + -0.9445267E-01 ( -2.570eV) + -0.9712448E-01 ( -2.643eV) + -0.1160490E+00 ( -3.158eV) + -0.1216372E+00 ( -3.310eV) + -0.1341518E+00 ( -3.650eV) + -0.1393985E+00 ( -3.793eV) + -0.1443389E+00 ( -3.928eV) + -0.1484506E+00 ( -4.040eV) + -0.1675198E+00 ( -4.558eV) + -0.1869001E+00 ( -5.086eV) + -0.2560922E+00 ( -6.969eV) + -0.2639286E+00 ( -7.182eV) + -0.5425329E+00 ( -14.763eV) + -0.5454886E+00 ( -14.844eV) + -0.5484303E+00 ( -14.924eV) + -0.5559962E+00 ( -15.130eV) + -0.6006009E+00 ( -16.343eV) + -0.6052283E+00 ( -16.469eV) + -0.6449384E+00 ( -17.550eV) + -0.6503750E+00 ( -17.698eV) + -0.6686179E+00 ( -18.194eV) + -0.6732929E+00 ( -18.321eV) + -0.7568319E+00 ( -20.595eV) + -0.7615326E+00 ( -20.723eV) + + Total PSPW energy : -0.2079146746E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0721, 0.1558, 0.2631 ) au +|mu| = 0.3142 au, 0.7986 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0721, 0.1558, 0.2631 ) au +|mu| = 0.3142 au, 0.7986 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550917E+01 + main loop : 0.643434E+02 + epilogue : 0.626509E-01 + total : 0.699152E+02 + cputime/step: 0.387611E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.365230E+00 0.220018E-02 + dot products : 0.198326E+02 0.119474E+00 + geodesic : 0.117803E+02 0.709654E-01 + ffm_dgemm : 0.369148E+01 0.222378E-01 + fmf_dgemm : 0.893957E+01 0.538528E-01 + m_diagonalize : 0.820932E-01 0.494538E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108728E+01 0.654988E-02 + local pseudopotentials : 0.129199E-02 0.778307E-05 + non-local pseudopotentials : 0.222985E+02 0.134328E+00 + hartree potentials : 0.372176E-01 0.224203E-03 + ion-ion interaction : 0.235564E+01 0.141906E-01 + structure factors : 0.476247E+00 0.286896E-02 + phase factors : 0.760555E-04 0.458166E-06 + masking and packing : 0.181982E+01 0.109628E-01 + queue fft : 0.172663E+02 0.104014E+00 + queue fft (serial) : 0.917182E+01 0.552519E-01 + queue fft (message passing): 0.711784E+01 0.428786E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:05:03 2011 <<< +warning: line search wanted E= -207.920054 found E= -207.908566 Giving up search, set alpha= 0.01 + + -------- + Step 57 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35617941 6.94221515 4.91662798 + 2 Si 14.0000 4.80536025 6.61436400 12.09135915 + 3 Si 14.0000 1.24537771 11.61723960 4.99849866 + 4 Si 14.0000 4.91616194 1.93933956 12.00948847 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24551347 11.53513307 16.07711675 + 7 Mg 12.0000 3.91602618 2.02144609 0.93087037 + 8 O 8.0000 1.12388933 11.59818679 2.31419255 + 9 O 8.0000 5.03765032 1.95839237 14.69379458 + 10 O 8.0000 5.14720094 8.93905757 3.08708868 + 11 O 8.0000 1.01433871 4.61752158 13.92089845 + 12 O 8.0000 1.23071068 6.92460680 2.23375183 + 13 O 8.0000 4.93082897 6.63197236 14.77423530 + 14 O 8.0000 -0.66565115 13.07197267 5.47242913 + 15 O 8.0000 6.82719080 0.48460649 11.53555800 + 16 O 8.0000 3.31591111 12.50538622 6.37918449 + 17 O 8.0000 2.84562854 1.05119294 10.62880264 + 18 O 8.0000 1.19647319 9.30012258 5.81332233 + 19 O 8.0000 4.96506647 4.25645657 11.19466480 + 20 H 1.0000 5.19124002 8.96219859 4.48181648 + 21 H 1.0000 0.97029964 4.59438056 12.52617065 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.236 > + a3=< -1.441 0.162 14.991 > + a= 8.172 b= 14.035 c= 15.061 + alpha= 88.291 beta= 82.929 gamma= 95.619 + omega= 1704.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:05:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991447675038 47.99999999999999 8.5523249616414887E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.236 > + a3=< -1.441 0.162 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.061 + alpha= 88.291 beta= 82.929 gamma= 95.619 + omega= 1704.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55177609 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:05:09 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079141887E+03 -0.68107E-06 0.31063E-04 + 20 -0.2079141922E+03 -0.21470E-06 0.90022E-06 + 30 -0.2079141932E+03 -0.46007E-07 0.26362E-06 + 40 -0.2079141935E+03 -0.19093E-07 0.37777E-07 + 50 -0.2079141936E+03 -0.82290E-08 0.15875E-07 + 60 -0.2079141936E+03 -0.36913E-08 0.11741E-07 + 70 -0.2079141937E+03 -0.10409E-08 0.20549E-08 + 80 -0.2079141937E+03 -0.93624E-09 0.95090E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:06:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079141937E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1717606035E+02 ( -0.35783E+00/electron) + hartree energy : 0.1166857729E+03 ( 0.24310E+01/electron) + exc-corr energy : -0.5060916199E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8890585406E+02 ( -0.42336E+01/ion) + + kinetic (planewave) : 0.1442744991E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267349861E+03 ( -0.68070E+01/electron) + V_nl (planewave) : -0.2624463610E+01 ( -0.54676E-01/electron) + V_Coul (planewave) : 0.2333715459E+03 ( 0.48619E+01/electron) + V_xc. (planewave) : -0.6546265567E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119051256E+01 + + orbital energies: + 0.1426115E+00 ( 3.881eV) + 0.1225340E+00 ( 3.334eV) + 0.1184788E+00 ( 3.224eV) + 0.1041615E+00 ( 2.834eV) + 0.1009678E+00 ( 2.747eV) + 0.9327149E-01 ( 2.538eV) + 0.8908951E-01 ( 2.424eV) + 0.8285771E-01 ( 2.255eV) + 0.7522703E-01 ( 2.047eV) + 0.6870337E-01 ( 1.870eV) + 0.5443584E-01 ( 1.481eV) + 0.3894589E-01 ( 1.060eV) + 0.3694347E-01 ( 1.005eV) + 0.3428280E-01 ( 0.933eV) + 0.1636084E-01 ( 0.445eV) + 0.1107102E-01 ( 0.301eV) + 0.1606643E-02 ( 0.044eV) + -0.1463444E-01 ( -0.398eV) + -0.1695176E-01 ( -0.461eV) + -0.3041256E-01 ( -0.828eV) + -0.6374323E-01 ( -1.735eV) + -0.6829674E-01 ( -1.858eV) + -0.7237136E-01 ( -1.969eV) + -0.9132658E-01 ( -2.485eV) + -0.9420575E-01 ( -2.563eV) + -0.9717890E-01 ( -2.644eV) + -0.1160826E+00 ( -3.159eV) + -0.1216350E+00 ( -3.310eV) + -0.1341720E+00 ( -3.651eV) + -0.1392578E+00 ( -3.789eV) + -0.1443764E+00 ( -3.929eV) + -0.1483426E+00 ( -4.037eV) + -0.1675767E+00 ( -4.560eV) + -0.1869212E+00 ( -5.086eV) + -0.2558537E+00 ( -6.962eV) + -0.2637029E+00 ( -7.176eV) + -0.5422807E+00 ( -14.756eV) + -0.5452319E+00 ( -14.837eV) + -0.5481883E+00 ( -14.917eV) + -0.5558433E+00 ( -15.125eV) + -0.6006053E+00 ( -16.343eV) + -0.6052165E+00 ( -16.469eV) + -0.6451222E+00 ( -17.555eV) + -0.6505643E+00 ( -17.703eV) + -0.6684718E+00 ( -18.190eV) + -0.6731619E+00 ( -18.318eV) + -0.7565678E+00 ( -20.587eV) + -0.7612836E+00 ( -20.716eV) + + Total PSPW energy : -0.2079141937E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1557, 0.2628 ) au +|mu| = 0.3137 au, 0.7972 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1557, 0.2628 ) au +|mu| = 0.3137 au, 0.7972 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09918 0.05663 -0.00479 ) + ( 0.07813 0.00401 -0.07702 ) + ( 0.01368 -0.07182 0.01070 ) + =================================================== + |S| = 0.17487E+00 + pressure = 0.380E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.110E+08 atm + + + dE/da = 0.09341 + dE/db = 0.00140 + dE/dc = 0.01028 + dE/dalpha = 1.16864 + dE/dbeta = 0.08353 + dE/dgamma = -0.70168 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554464E+01 + main loop : 0.743194E+02 + epilogue : 0.598109E-01 + total : 0.799239E+02 + cputime/step: 0.445026E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.417183E+00 0.249810E-02 + dot products : 0.213664E+02 0.127943E+00 + geodesic : 0.122913E+02 0.736005E-01 + ffm_dgemm : 0.375149E+01 0.224640E-01 + fmf_dgemm : 0.938833E+01 0.562175E-01 + m_diagonalize : 0.819206E-01 0.490543E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109426E+01 0.655246E-02 + local pseudopotentials : 0.946689E-02 0.566879E-04 + non-local pseudopotentials : 0.244286E+02 0.146279E+00 + hartree potentials : 0.379155E-01 0.227039E-03 + ion-ion interaction : 0.329485E+01 0.197297E-01 + structure factors : 0.518009E+00 0.310185E-02 + phase factors : 0.760555E-04 0.455422E-06 + masking and packing : 0.187448E+01 0.112244E-01 + queue fft : 0.173743E+02 0.104038E+00 + queue fft (serial) : 0.919577E+01 0.550645E-01 + queue fft (message passing): 0.718706E+01 0.430363E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:06:23 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 57 -207.91419367 3.3D-03 0.09918 0.02061 0.00051 0.00260 14287.6 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.8D-02 step=-9.8D-03 + Forcing step in negative mode 2 eval=-3.2D+00 grad= 4.4D-03 step=-9.0D-03 + Restricting large step in mode 3 eval= 1.8D-02 step= 4.3D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 3.2D-02 step=-1.8D+00 new=-3.0D-01 + Restricting large step in mode 5 eval= 6.2D-02 step= 1.1D+00 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.38 + Restricting overall step due to uphill motion. alpha= 0.19 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:06:23 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99931419347318 47.99999999999999 6.8580652682470600E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.900 -0.636 1.781 > + a2=< -0.402 14.027 0.296 > + a3=< -1.441 0.217 14.988 > + reciprocal: b1=< 0.780 0.021 0.075 > + b2=< 0.037 0.449 -0.003 > + b3=< -0.093 -0.011 0.410 > + lattice: a= 8.123 b= 14.036 c= 15.059 + alpha= 87.818 beta= 82.875 gamma= 95.823 + omega= 1692.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3899 waves 3899 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3899 waves 3899 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54761646 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:06:28 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078835270E+03 -0.25002E-04 0.16720E-02 + 20 -0.2078836285E+03 -0.57726E-05 0.24760E-04 + 30 -0.2078836547E+03 -0.11587E-05 0.83331E-05 + 40 -0.2078836621E+03 -0.57676E-06 0.10591E-05 + 50 -0.2078836658E+03 -0.22394E-06 0.65842E-06 + 60 -0.2078836672E+03 -0.87026E-07 0.24040E-06 + 70 -0.2078836677E+03 -0.30257E-07 0.57034E-07 + 80 -0.2078836679E+03 -0.12963E-07 0.13049E-07 + 90 -0.2078836680E+03 -0.85566E-08 0.13890E-07 + 100 -0.2078836681E+03 -0.54111E-08 0.66545E-08 + 110 -0.2078836681E+03 -0.13311E-08 0.22115E-08 + 120 -0.2078836681E+03 -0.98265E-09 0.41215E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:08:11 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078836681E+03 ( -0.98992E+01/ion) + total orbital energy: -0.1705718795E+02 ( -0.35536E+00/electron) + hartree energy : 0.1163380533E+03 ( 0.24237E+01/electron) + exc-corr energy : -0.5063638288E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8934895658E+02 ( -0.42547E+01/ion) + + kinetic (planewave) : 0.1443378058E+03 ( 0.30070E+01/electron) + V_local (planewave) : -0.3259854858E+03 ( -0.67914E+01/electron) + V_nl (planewave) : -0.2588701993E+01 ( -0.53931E-01/electron) + V_Coul (planewave) : 0.2326761066E+03 ( 0.48474E+01/electron) + V_xc. (planewave) : -0.6549691261E+02 ( -0.13645E+01/electron) + Virial Coefficient : -0.1118175469E+01 + + orbital energies: + 0.1460908E+00 ( 3.975eV) + 0.1253360E+00 ( 3.411eV) + 0.1208737E+00 ( 3.289eV) + 0.1045515E+00 ( 2.845eV) + 0.1023423E+00 ( 2.785eV) + 0.9547291E-01 ( 2.598eV) + 0.9205503E-01 ( 2.505eV) + 0.8436657E-01 ( 2.296eV) + 0.7612535E-01 ( 2.071eV) + 0.7034599E-01 ( 1.914eV) + 0.5410518E-01 ( 1.472eV) + 0.4082312E-01 ( 1.111eV) + 0.3788601E-01 ( 1.031eV) + 0.3589637E-01 ( 0.977eV) + 0.1699271E-01 ( 0.462eV) + 0.1167801E-01 ( 0.318eV) + 0.2396993E-02 ( 0.065eV) + -0.1307469E-01 ( -0.356eV) + -0.1497467E-01 ( -0.407eV) + -0.2790893E-01 ( -0.759eV) + -0.6205440E-01 ( -1.689eV) + -0.6678591E-01 ( -1.817eV) + -0.7236259E-01 ( -1.969eV) + -0.9135848E-01 ( -2.486eV) + -0.9290832E-01 ( -2.528eV) + -0.9735313E-01 ( -2.649eV) + -0.1159442E+00 ( -3.155eV) + -0.1208594E+00 ( -3.289eV) + -0.1328322E+00 ( -3.615eV) + -0.1376697E+00 ( -3.746eV) + -0.1431511E+00 ( -3.895eV) + -0.1469147E+00 ( -3.998eV) + -0.1668346E+00 ( -4.540eV) + -0.1861317E+00 ( -5.065eV) + -0.2538971E+00 ( -6.909eV) + -0.2618630E+00 ( -7.126eV) + -0.5410619E+00 ( -14.723eV) + -0.5438431E+00 ( -14.799eV) + -0.5462471E+00 ( -14.864eV) + -0.5532145E+00 ( -15.054eV) + -0.6013830E+00 ( -16.365eV) + -0.6058823E+00 ( -16.487eV) + -0.6446931E+00 ( -17.543eV) + -0.6501611E+00 ( -17.692eV) + -0.6672415E+00 ( -18.157eV) + -0.6720183E+00 ( -18.287eV) + -0.7552955E+00 ( -20.553eV) + -0.7600119E+00 ( -20.681eV) + + Total PSPW energy : -0.2078836681E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0651, 0.1559, 0.2642 ) au +|mu| = 0.3136 au, 0.7970 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0651, 0.1559, 0.2642 ) au +|mu| = 0.3136 au, 0.7970 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550829E+01 + main loop : 0.102767E+03 + epilogue : 0.586889E-01 + total : 0.108334E+03 + cputime/step: 0.395259E+00 ( 260 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.571149E+00 0.219673E-02 + dot products : 0.321009E+02 0.123465E+00 + geodesic : 0.205601E+02 0.790773E-01 + ffm_dgemm : 0.571615E+01 0.219852E-01 + fmf_dgemm : 0.144668E+02 0.556415E-01 + m_diagonalize : 0.128946E+00 0.495947E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170255E+01 0.654826E-02 + local pseudopotentials : 0.125790E-02 0.483806E-05 + non-local pseudopotentials : 0.351293E+02 0.135113E+00 + hartree potentials : 0.595005E-01 0.228848E-03 + ion-ion interaction : 0.353163E+01 0.135832E-01 + structure factors : 0.720985E+00 0.277302E-02 + phase factors : 0.798702E-04 0.307193E-06 + masking and packing : 0.286030E+01 0.110011E-01 + queue fft : 0.270708E+02 0.104119E+00 + queue fft (serial) : 0.142958E+02 0.549838E-01 + queue fft (message passing): 0.112369E+02 0.432187E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:08:11 2011 <<< + Line search: + step= 0.19 grad=-8.8D-02 hess= 1.3D+00 energy= -207.883668 mode=bracket + new step= 0.03 predicted energy= -207.915678 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:08:11 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991244387078 48.00000000000000 8.7556129216181944E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.941 -0.634 1.782 > + a2=< -0.357 14.028 0.246 > + a3=< -1.441 0.172 14.990 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.163 b= 14.035 c= 15.060 + alpha= 88.207 beta= 82.920 gamma= 95.655 + omega= 1702.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55104158 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:08:17 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079113021E+03 -0.18779E-04 0.12515E-02 + 20 -0.2079113800E+03 -0.46007E-05 0.20082E-04 + 30 -0.2079114010E+03 -0.92110E-06 0.72087E-05 + 40 -0.2079114068E+03 -0.44935E-06 0.86333E-06 + 50 -0.2079114096E+03 -0.17783E-06 0.49268E-06 + 60 -0.2079114108E+03 -0.80991E-07 0.22216E-06 + 70 -0.2079114113E+03 -0.31026E-07 0.64569E-07 + 80 -0.2079114115E+03 -0.13483E-07 0.12943E-07 + 90 -0.2079114116E+03 -0.82344E-08 0.14022E-07 + 100 -0.2079114117E+03 -0.56246E-08 0.73421E-08 + 110 -0.2079114117E+03 -0.15765E-08 0.25116E-08 + 120 -0.2079114117E+03 -0.93000E-09 0.89885E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:09:59 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079114117E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1715380483E+02 ( -0.35737E+00/electron) + hartree energy : 0.1166280950E+03 ( 0.24298E+01/electron) + exc-corr energy : -0.5061460659E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8898445321E+02 ( -0.42374E+01/ion) + + kinetic (planewave) : 0.1442920031E+03 ( 0.30061E+01/electron) + V_local (planewave) : -0.3266113111E+03 ( -0.68044E+01/electron) + V_nl (planewave) : -0.2621139004E+01 ( -0.54607E-01/electron) + V_Coul (planewave) : 0.2332561900E+03 ( 0.48595E+01/electron) + V_xc. (planewave) : -0.6546954792E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1118882575E+01 + + orbital energies: + 0.1432344E+00 ( 3.898eV) + 0.1229982E+00 ( 3.347eV) + 0.1188804E+00 ( 3.235eV) + 0.1043246E+00 ( 2.839eV) + 0.1012169E+00 ( 2.754eV) + 0.9368361E-01 ( 2.549eV) + 0.8957659E-01 ( 2.438eV) + 0.8311490E-01 ( 2.262eV) + 0.7547723E-01 ( 2.054eV) + 0.6909029E-01 ( 1.880eV) + 0.5446989E-01 ( 1.482eV) + 0.3931894E-01 ( 1.070eV) + 0.3708654E-01 ( 1.009eV) + 0.3462350E-01 ( 0.942eV) + 0.1650279E-01 ( 0.449eV) + 0.1123846E-01 ( 0.306eV) + 0.1771014E-02 ( 0.048eV) + -0.1436483E-01 ( -0.391eV) + -0.1657064E-01 ( -0.451eV) + -0.3000243E-01 ( -0.816eV) + -0.6352461E-01 ( -1.729eV) + -0.6800201E-01 ( -1.850eV) + -0.7243627E-01 ( -1.971eV) + -0.9133709E-01 ( -2.485eV) + -0.9397451E-01 ( -2.557eV) + -0.9715715E-01 ( -2.644eV) + -0.1160420E+00 ( -3.158eV) + -0.1215013E+00 ( -3.306eV) + -0.1340239E+00 ( -3.647eV) + -0.1390297E+00 ( -3.783eV) + -0.1442225E+00 ( -3.925eV) + -0.1481622E+00 ( -4.032eV) + -0.1674696E+00 ( -4.557eV) + -0.1868184E+00 ( -5.084eV) + -0.2554375E+00 ( -6.951eV) + -0.2633494E+00 ( -7.166eV) + -0.5420134E+00 ( -14.749eV) + -0.5449298E+00 ( -14.828eV) + -0.5477869E+00 ( -14.906eV) + -0.5554409E+00 ( -15.114eV) + -0.6006729E+00 ( -16.345eV) + -0.6052624E+00 ( -16.470eV) + -0.6449398E+00 ( -17.550eV) + -0.6503941E+00 ( -17.698eV) + -0.6682546E+00 ( -18.184eV) + -0.6729825E+00 ( -18.313eV) + -0.7563266E+00 ( -20.581eV) + -0.7610808E+00 ( -20.710eV) + + Total PSPW energy : -0.2079114117E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0708, 0.1568, 0.2652 ) au +|mu| = 0.3161 au, 0.8035 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0708, 0.1568, 0.2652 ) au +|mu| = 0.3161 au, 0.8035 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549322E+01 + main loop : 0.102239E+03 + epilogue : 0.594058E-01 + total : 0.107792E+03 + cputime/step: 0.391721E+00 ( 261 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.572525E+00 0.219358E-02 + dot products : 0.320301E+02 0.122721E+00 + geodesic : 0.202548E+02 0.776045E-01 + ffm_dgemm : 0.582282E+01 0.223096E-01 + fmf_dgemm : 0.140686E+02 0.539027E-01 + m_diagonalize : 0.129853E+00 0.497523E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.170895E+01 0.654771E-02 + local pseudopotentials : 0.129414E-02 0.495838E-05 + non-local pseudopotentials : 0.346619E+02 0.132804E+00 + hartree potentials : 0.596657E-01 0.228604E-03 + ion-ion interaction : 0.353503E+01 0.135442E-01 + structure factors : 0.729991E+00 0.279690E-02 + phase factors : 0.789165E-04 0.302362E-06 + masking and packing : 0.286031E+01 0.109590E-01 + queue fft : 0.271020E+02 0.103839E+00 + queue fft (serial) : 0.144237E+02 0.552633E-01 + queue fft (message passing): 0.111396E+02 0.426806E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:09:59 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:09:59 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.349 14.028 0.238 > + a3=< -1.441 0.164 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.169 b= 14.035 c= 15.061 + alpha= 88.270 beta= 82.927 gamma= 95.628 + omega= 1703.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3931 waves 3931 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3931 waves 3931 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55159257 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:05 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079131999E+03 -0.43487E-06 0.32918E-04 + 20 -0.2079132013E+03 -0.60129E-07 0.16649E-06 + 30 -0.2079132016E+03 -0.11838E-07 0.47892E-07 + 40 -0.2079132017E+03 -0.36114E-08 0.68716E-08 + 50 -0.2079132017E+03 -0.14167E-08 0.29655E-08 + 60 -0.2079132017E+03 -0.95501E-09 0.31527E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:10:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079132017E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717187785E+02 ( -0.35775E+00/electron) + hartree energy : 0.1166696143E+03 ( 0.24306E+01/electron) + exc-corr energy : -0.5061034657E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8892550708E+02 ( -0.42345E+01/ion) + + kinetic (planewave) : 0.1442771036E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267015349E+03 ( -0.68063E+01/electron) + V_nl (planewave) : -0.2622531154E+01 ( -0.54636E-01/electron) + V_Coul (planewave) : 0.2333392287E+03 ( 0.48612E+01/electron) + V_xc. (planewave) : -0.6546414415E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119020118E+01 + + orbital energies: + 0.1427710E+00 ( 3.885eV) + 0.1227116E+00 ( 3.339eV) + 0.1185948E+00 ( 3.227eV) + 0.1042057E+00 ( 2.836eV) + 0.1010440E+00 ( 2.750eV) + 0.9337334E-01 ( 2.541eV) + 0.8919883E-01 ( 2.427eV) + 0.8291327E-01 ( 2.256eV) + 0.7530708E-01 ( 2.049eV) + 0.6882973E-01 ( 1.873eV) + 0.5444505E-01 ( 1.482eV) + 0.3903997E-01 ( 1.062eV) + 0.3698691E-01 ( 1.006eV) + 0.3435983E-01 ( 0.935eV) + 0.1644129E-01 ( 0.447eV) + 0.1109686E-01 ( 0.302eV) + 0.1611858E-02 ( 0.044eV) + -0.1457477E-01 ( -0.397eV) + -0.1689082E-01 ( -0.460eV) + -0.3035608E-01 ( -0.826eV) + -0.6370880E-01 ( -1.734eV) + -0.6825520E-01 ( -1.857eV) + -0.7241620E-01 ( -1.971eV) + -0.9135574E-01 ( -2.486eV) + -0.9416422E-01 ( -2.562eV) + -0.9720976E-01 ( -2.645eV) + -0.1160863E+00 ( -3.159eV) + -0.1216204E+00 ( -3.309eV) + -0.1341826E+00 ( -3.651eV) + -0.1392446E+00 ( -3.789eV) + -0.1444002E+00 ( -3.929eV) + -0.1483040E+00 ( -4.036eV) + -0.1675907E+00 ( -4.560eV) + -0.1869344E+00 ( -5.087eV) + -0.2557400E+00 ( -6.959eV) + -0.2636254E+00 ( -7.174eV) + -0.5422062E+00 ( -14.754eV) + -0.5451593E+00 ( -14.835eV) + -0.5480799E+00 ( -14.914eV) + -0.5557763E+00 ( -15.124eV) + -0.6006292E+00 ( -16.344eV) + -0.6052429E+00 ( -16.470eV) + -0.6451527E+00 ( -17.556eV) + -0.6506313E+00 ( -17.705eV) + -0.6684453E+00 ( -18.189eV) + -0.6731654E+00 ( -18.318eV) + -0.7564813E+00 ( -20.585eV) + -0.7612399E+00 ( -20.715eV) + + Total PSPW energy : -0.2079132017E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1563, 0.2648 ) au +|mu| = 0.3155 au, 0.8019 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1563, 0.2648 ) au +|mu| = 0.3155 au, 0.8019 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544404E+01 + main loop : 0.482360E+02 + epilogue : 0.610890E-01 + total : 0.537412E+02 + cputime/step: 0.389000E+00 ( 124 evalulations, 54 linesearches) + + +Time spent doing total step + FFTs : 0.274061E+00 0.221017E-02 + dot products : 0.147348E+02 0.118829E+00 + geodesic : 0.885226E+01 0.713892E-01 + ffm_dgemm : 0.276731E+01 0.223170E-01 + fmf_dgemm : 0.700360E+01 0.564807E-01 + m_diagonalize : 0.633123E-01 0.510583E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.812222E+00 0.655018E-02 + local pseudopotentials : 0.126505E-02 0.102020E-04 + non-local pseudopotentials : 0.168524E+02 0.135907E+00 + hartree potentials : 0.283802E-01 0.228872E-03 + ion-ion interaction : 0.176604E+01 0.142423E-01 + structure factors : 0.352674E+00 0.284414E-02 + phase factors : 0.870228E-04 0.701797E-06 + masking and packing : 0.137984E+01 0.111278E-01 + queue fft : 0.128526E+02 0.103650E+00 + queue fft (serial) : 0.682235E+01 0.550189E-01 + queue fft (message passing): 0.529660E+01 0.427145E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:10:53 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:10:53 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.344 14.029 0.233 > + a3=< -1.441 0.160 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.312 beta= 82.931 gamma= 95.610 + omega= 1704.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55195955 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:10:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079173607E+03 -0.40376E-06 0.20186E-04 + 20 -0.2079173629E+03 -0.14658E-06 0.40601E-06 + 30 -0.2079173637E+03 -0.41672E-07 0.12554E-06 + 40 -0.2079173640E+03 -0.19495E-07 0.30108E-07 + 50 -0.2079173641E+03 -0.73747E-08 0.20858E-07 + 60 -0.2079173641E+03 -0.16408E-08 0.63709E-08 + 70 -0.2079173642E+03 -0.93439E-09 0.77530E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:11:58 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079173642E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717945329E+02 ( -0.35791E+00/electron) + hartree energy : 0.1167051090E+03 ( 0.24314E+01/electron) + exc-corr energy : -0.5060862916E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888619889E+02 ( -0.42327E+01/ion) + + kinetic (planewave) : 0.1442775039E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267764453E+03 ( -0.68078E+01/electron) + V_nl (planewave) : -0.2628703635E+01 ( -0.54765E-01/electron) + V_Coul (planewave) : 0.2334102179E+03 ( 0.48627E+01/electron) + V_xc. (planewave) : -0.6546202616E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119072293E+01 + + orbital energies: + 0.1424127E+00 ( 3.875eV) + 0.1225249E+00 ( 3.334eV) + 0.1185040E+00 ( 3.225eV) + 0.1042151E+00 ( 2.836eV) + 0.1009092E+00 ( 2.746eV) + 0.9306774E-01 ( 2.533eV) + 0.8897621E-01 ( 2.421eV) + 0.8271329E-01 ( 2.251eV) + 0.7525312E-01 ( 2.048eV) + 0.6858967E-01 ( 1.866eV) + 0.5434706E-01 ( 1.479eV) + 0.3880883E-01 ( 1.056eV) + 0.3680103E-01 ( 1.001eV) + 0.3425371E-01 ( 0.932eV) + 0.1624389E-01 ( 0.442eV) + 0.1098006E-01 ( 0.299eV) + 0.1509127E-02 ( 0.041eV) + -0.1470526E-01 ( -0.400eV) + -0.1703945E-01 ( -0.464eV) + -0.3043618E-01 ( -0.828eV) + -0.6385992E-01 ( -1.738eV) + -0.6829048E-01 ( -1.858eV) + -0.7235067E-01 ( -1.969eV) + -0.9127587E-01 ( -2.484eV) + -0.9428097E-01 ( -2.566eV) + -0.9714223E-01 ( -2.643eV) + -0.1161096E+00 ( -3.160eV) + -0.1216618E+00 ( -3.311eV) + -0.1341025E+00 ( -3.649eV) + -0.1392550E+00 ( -3.789eV) + -0.1443148E+00 ( -3.927eV) + -0.1483389E+00 ( -4.037eV) + -0.1675335E+00 ( -4.559eV) + -0.1868866E+00 ( -5.085eV) + -0.2559186E+00 ( -6.964eV) + -0.2637679E+00 ( -7.178eV) + -0.5423730E+00 ( -14.759eV) + -0.5453184E+00 ( -14.839eV) + -0.5482491E+00 ( -14.919eV) + -0.5558352E+00 ( -15.125eV) + -0.6005879E+00 ( -16.343eV) + -0.6052027E+00 ( -16.469eV) + -0.6449993E+00 ( -17.551eV) + -0.6504214E+00 ( -17.699eV) + -0.6684641E+00 ( -18.190eV) + -0.6731382E+00 ( -18.317eV) + -0.7566408E+00 ( -20.589eV) + -0.7613360E+00 ( -20.717eV) + + Total PSPW energy : -0.2079173642E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1555, 0.2619 ) au +|mu| = 0.3129 au, 0.7953 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1555, 0.2619 ) au +|mu| = 0.3129 au, 0.7953 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549458E+01 + main loop : 0.597232E+02 + epilogue : 0.597470E-01 + total : 0.652775E+02 + cputime/step: 0.398155E+00 ( 150 evalulations, 63 linesearches) + + +Time spent doing total step + FFTs : 0.330203E+00 0.220136E-02 + dot products : 0.186801E+02 0.124534E+00 + geodesic : 0.116924E+02 0.779496E-01 + ffm_dgemm : 0.331216E+01 0.220811E-01 + fmf_dgemm : 0.823095E+01 0.548730E-01 + m_diagonalize : 0.728867E-01 0.485911E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.982669E+00 0.655113E-02 + local pseudopotentials : 0.128698E-02 0.857989E-05 + non-local pseudopotentials : 0.206375E+02 0.137583E+00 + hartree potentials : 0.337074E-01 0.224716E-03 + ion-ion interaction : 0.205943E+01 0.137295E-01 + structure factors : 0.425494E+00 0.283662E-02 + phase factors : 0.798702E-04 0.532468E-06 + masking and packing : 0.169138E+01 0.112758E-01 + queue fft : 0.157350E+02 0.104900E+00 + queue fft (serial) : 0.824943E+01 0.549962E-01 + queue fft (message passing): 0.658572E+01 0.439048E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:11:58 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:11:58 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996065268987 48.00000000000001 3.9347310128334811E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.634 1.782 > + a2=< -0.339 14.029 0.228 > + a3=< -1.441 0.155 14.991 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.061 + alpha= 88.354 beta= 82.936 gamma= 95.592 + omega= 1705.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3936 waves 3936 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55232625 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:12:04 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079150641E+03 -0.35251E-06 0.14798E-04 + 20 -0.2079150657E+03 -0.93321E-07 0.42198E-06 + 30 -0.2079150662E+03 -0.20712E-07 0.13077E-06 + 40 -0.2079150663E+03 -0.10022E-07 0.24797E-07 + 50 -0.2079150664E+03 -0.38851E-08 0.81558E-08 + 60 -0.2079150664E+03 -0.21948E-08 0.53820E-08 + 70 -0.2079150664E+03 -0.73769E-09 0.17110E-08 + 80 -0.2079150664E+03 -0.68707E-09 0.80193E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:13:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079150664E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1718905259E+02 ( -0.35811E+00/electron) + hartree energy : 0.1167315962E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060528134E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884688209E+02 ( -0.42308E+01/ion) + + kinetic (planewave) : 0.1442596393E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3268295917E+03 ( -0.68089E+01/electron) + V_nl (planewave) : -0.2624546822E+01 ( -0.54678E-01/electron) + V_Coul (planewave) : 0.2334631924E+03 ( 0.48638E+01/electron) + V_xc. (planewave) : -0.6545774580E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119153581E+01 + + orbital energies: + 0.1421015E+00 ( 3.867eV) + 0.1223687E+00 ( 3.330eV) + 0.1183513E+00 ( 3.221eV) + 0.1043464E+00 ( 2.839eV) + 0.1007720E+00 ( 2.742eV) + 0.9292322E-01 ( 2.529eV) + 0.8873412E-01 ( 2.415eV) + 0.8248794E-01 ( 2.245eV) + 0.7525422E-01 ( 2.048eV) + 0.6845409E-01 ( 1.863eV) + 0.5447616E-01 ( 1.482eV) + 0.3876007E-01 ( 1.055eV) + 0.3669399E-01 ( 0.999eV) + 0.3411576E-01 ( 0.928eV) + 0.1614919E-01 ( 0.439eV) + 0.1096307E-01 ( 0.298eV) + 0.1468218E-02 ( 0.040eV) + -0.1477891E-01 ( -0.402eV) + -0.1715503E-01 ( -0.467eV) + -0.3053773E-01 ( -0.831eV) + -0.6412234E-01 ( -1.745eV) + -0.6843803E-01 ( -1.862eV) + -0.7240904E-01 ( -1.970eV) + -0.9125852E-01 ( -2.483eV) + -0.9445635E-01 ( -2.570eV) + -0.9710671E-01 ( -2.642eV) + -0.1160692E+00 ( -3.158eV) + -0.1216547E+00 ( -3.310eV) + -0.1341402E+00 ( -3.650eV) + -0.1393849E+00 ( -3.793eV) + -0.1443479E+00 ( -3.928eV) + -0.1484216E+00 ( -4.039eV) + -0.1675510E+00 ( -4.559eV) + -0.1869250E+00 ( -5.087eV) + -0.2561592E+00 ( -6.971eV) + -0.2639710E+00 ( -7.183eV) + -0.5425546E+00 ( -14.764eV) + -0.5455124E+00 ( -14.844eV) + -0.5484563E+00 ( -14.924eV) + -0.5560290E+00 ( -15.130eV) + -0.6006166E+00 ( -16.344eV) + -0.6052456E+00 ( -16.470eV) + -0.6449802E+00 ( -17.551eV) + -0.6504014E+00 ( -17.698eV) + -0.6686186E+00 ( -18.194eV) + -0.6732937E+00 ( -18.321eV) + -0.7568240E+00 ( -20.594eV) + -0.7615268E+00 ( -20.722eV) + + Total PSPW energy : -0.2079150664E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0725, 0.1560, 0.2627 ) au +|mu| = 0.3140 au, 0.7982 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0725, 0.1560, 0.2627 ) au +|mu| = 0.3140 au, 0.7982 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552287E+01 + main loop : 0.657149E+02 + epilogue : 0.589938E-01 + total : 0.712967E+02 + cputime/step: 0.388845E+00 ( 169 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.371547E+00 0.219850E-02 + dot products : 0.202994E+02 0.120115E+00 + geodesic : 0.120378E+02 0.712297E-01 + ffm_dgemm : 0.372432E+01 0.220374E-01 + fmf_dgemm : 0.900424E+01 0.532795E-01 + m_diagonalize : 0.822468E-01 0.486667E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110832E+01 0.655813E-02 + local pseudopotentials : 0.125289E-02 0.741355E-05 + non-local pseudopotentials : 0.228255E+02 0.135062E+00 + hartree potentials : 0.377781E-01 0.223539E-03 + ion-ion interaction : 0.236272E+01 0.139806E-01 + structure factors : 0.484674E+00 0.286789E-02 + phase factors : 0.779629E-04 0.461319E-06 + masking and packing : 0.186565E+01 0.110394E-01 + queue fft : 0.176668E+02 0.104537E+00 + queue fft (serial) : 0.933516E+01 0.552376E-01 + queue fft (message passing): 0.732997E+01 0.433726E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:13:09 2011 <<< +warning: line search wanted E= -207.915678 found E= -207.911412 Flipped sign to alpha=-0.01 + + -------- + Step 58 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35794768 6.94156693 4.91532721 + 2 Si 14.0000 4.80823302 6.61274564 12.09012998 + 3 Si 14.0000 1.24796350 11.61661470 4.99631089 + 4 Si 14.0000 4.91821720 1.93769787 12.00914630 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24864874 11.53281308 16.07501516 + 7 Mg 12.0000 3.91753195 2.02149950 0.93044202 + 8 O 8.0000 1.12636936 11.59797787 2.31198973 + 9 O 8.0000 5.03981134 1.95633471 14.69346746 + 10 O 8.0000 5.15036530 8.93889049 3.08534504 + 11 O 8.0000 1.01581540 4.61542209 13.92011214 + 12 O 8.0000 1.23237236 6.92437416 2.23243580 + 13 O 8.0000 4.93380833 6.62993842 14.77302139 + 14 O 8.0000 -0.66333447 13.07119744 5.46999314 + 15 O 8.0000 6.82951517 0.48311514 11.53546404 + 16 O 8.0000 3.31928272 12.50464835 6.37681130 + 17 O 8.0000 2.84689798 1.04966423 10.62864589 + 18 O 8.0000 1.19864576 9.29934690 5.81158199 + 19 O 8.0000 4.96753494 4.25496568 11.19387520 + 20 H 1.0000 5.19445628 8.96181460 4.48007839 + 21 H 1.0000 0.97172441 4.59249797 12.52537880 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.952 -0.634 1.782 > + a2=< -0.344 14.029 0.233 > + a3=< -1.441 0.160 14.991 > + a= 8.174 b= 14.035 c= 15.061 + alpha= 88.312 beta= 82.931 gamma= 95.610 + omega= 1704.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:13:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994933881310 47.99999999999999 5.0661186904221722E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.344 14.029 0.233 > + a3=< -1.441 0.160 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.312 beta= 82.931 gamma= 95.610 + omega= 1704.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55195955 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:13:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079173618E+03 -0.35427E-06 0.14206E-04 + 20 -0.2079173635E+03 -0.95081E-07 0.41901E-06 + 30 -0.2079173639E+03 -0.20949E-07 0.12846E-06 + 40 -0.2079173641E+03 -0.95017E-08 0.23858E-07 + 50 -0.2079173641E+03 -0.35830E-08 0.73848E-08 + 60 -0.2079173641E+03 -0.20153E-08 0.50762E-08 + 70 -0.2079173642E+03 -0.67446E-09 0.16221E-08 + 80 -0.2079173642E+03 -0.60061E-09 0.75350E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:14:20 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079173642E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717941224E+02 ( -0.35790E+00/electron) + hartree energy : 0.1167051511E+03 ( 0.24314E+01/electron) + exc-corr energy : -0.5060863242E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888619889E+02 ( -0.42327E+01/ion) + + kinetic (planewave) : 0.1442775273E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267764940E+03 ( -0.68078E+01/electron) + V_nl (planewave) : -0.2628717223E+01 ( -0.54765E-01/electron) + V_Coul (planewave) : 0.2334103022E+03 ( 0.48627E+01/electron) + V_xc. (planewave) : -0.6546203049E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119071990E+01 + + orbital energies: + 0.1424173E+00 ( 3.875eV) + 0.1225229E+00 ( 3.334eV) + 0.1185020E+00 ( 3.225eV) + 0.1042184E+00 ( 2.836eV) + 0.1009117E+00 ( 2.746eV) + 0.9306651E-01 ( 2.532eV) + 0.8897476E-01 ( 2.421eV) + 0.8271713E-01 ( 2.251eV) + 0.7525290E-01 ( 2.048eV) + 0.6859359E-01 ( 1.867eV) + 0.5434988E-01 ( 1.479eV) + 0.3880715E-01 ( 1.056eV) + 0.3680247E-01 ( 1.001eV) + 0.3425271E-01 ( 0.932eV) + 0.1624523E-01 ( 0.442eV) + 0.1097989E-01 ( 0.299eV) + 0.1509759E-02 ( 0.041eV) + -0.1470484E-01 ( -0.400eV) + -0.1704098E-01 ( -0.464eV) + -0.3043861E-01 ( -0.828eV) + -0.6386027E-01 ( -1.738eV) + -0.6829090E-01 ( -1.858eV) + -0.7234843E-01 ( -1.969eV) + -0.9127504E-01 ( -2.484eV) + -0.9428051E-01 ( -2.566eV) + -0.9714188E-01 ( -2.643eV) + -0.1161072E+00 ( -3.159eV) + -0.1216610E+00 ( -3.311eV) + -0.1341040E+00 ( -3.649eV) + -0.1392552E+00 ( -3.789eV) + -0.1443168E+00 ( -3.927eV) + -0.1483394E+00 ( -4.037eV) + -0.1675348E+00 ( -4.559eV) + -0.1868882E+00 ( -5.086eV) + -0.2559176E+00 ( -6.964eV) + -0.2637665E+00 ( -7.178eV) + -0.5423676E+00 ( -14.759eV) + -0.5453141E+00 ( -14.839eV) + -0.5482493E+00 ( -14.919eV) + -0.5558375E+00 ( -15.125eV) + -0.6005840E+00 ( -16.343eV) + -0.6051988E+00 ( -16.468eV) + -0.6450017E+00 ( -17.552eV) + -0.6504246E+00 ( -17.699eV) + -0.6684657E+00 ( -18.190eV) + -0.6731398E+00 ( -18.317eV) + -0.7566403E+00 ( -20.589eV) + -0.7613348E+00 ( -20.717eV) + + Total PSPW energy : -0.2079173642E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1555, 0.2619 ) au +|mu| = 0.3129 au, 0.7952 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1555, 0.2619 ) au +|mu| = 0.3129 au, 0.7952 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10001 0.05639 -0.00489 ) + ( 0.07758 0.00332 -0.07710 ) + ( 0.01371 -0.07198 0.01099 ) + =================================================== + |S| = 0.17513E+00 + pressure = 0.381E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09427 + dE/db = 0.00074 + dE/dc = 0.01059 + dE/dalpha = 1.16995 + dE/dbeta = 0.08453 + dE/dgamma = -0.69783 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554272E+01 + main loop : 0.739780E+02 + epilogue : 0.609410E-01 + total : 0.795817E+02 + cputime/step: 0.445651E+00 ( 166 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.420553E+00 0.253345E-02 + dot products : 0.213439E+02 0.128578E+00 + geodesic : 0.122242E+02 0.736400E-01 + ffm_dgemm : 0.372286E+01 0.224269E-01 + fmf_dgemm : 0.926603E+01 0.558194E-01 + m_diagonalize : 0.830112E-01 0.500067E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109260E+01 0.658190E-02 + local pseudopotentials : 0.950289E-02 0.572463E-04 + non-local pseudopotentials : 0.242952E+02 0.146357E+00 + hartree potentials : 0.375109E-01 0.225969E-03 + ion-ion interaction : 0.330572E+01 0.199140E-01 + structure factors : 0.517386E+00 0.311678E-02 + phase factors : 0.789165E-04 0.475401E-06 + masking and packing : 0.186452E+01 0.112320E-01 + queue fft : 0.173745E+02 0.104666E+00 + queue fft (serial) : 0.918997E+01 0.553613E-01 + queue fft (message passing): 0.719462E+01 0.433411E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:14:29 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 58 -207.91736415 -3.2D-03 0.10001 0.02064 0.00057 0.00266 14773.6 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.8D-02 step=-9.7D-03 + Forcing step in negative mode 2 eval=-2.9D+00 grad= 3.9D-03 step=-9.0D-03 + Restricting large step in mode 3 eval= 2.1D-02 step= 3.7D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 6.2D-02 step=-1.3D+00 new=-3.0D-01 + Restricting large step in mode 5 eval= 6.7D-02 step= 7.3D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.41 + Restricting overall step due to uphill motion. alpha= 0.37 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:14:29 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99897679485088 47.99999999999999 1.0232051491172456E-003 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.877 -0.637 1.781 > + a2=< -0.412 14.026 0.373 > + a3=< -1.441 0.269 14.987 > + reciprocal: b1=< 0.782 0.021 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.014 0.410 > + lattice: a= 8.100 b= 14.037 c= 15.058 + alpha= 87.299 beta= 82.860 gamma= 95.815 + omega= 1687.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3888 waves 3888 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3888 waves 3888 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54573687 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:14:35 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078819398E+03 -0.73444E-04 0.50041E-02 + 20 -0.2078821994E+03 -0.13304E-04 0.48682E-04 + 30 -0.2078822617E+03 -0.28670E-05 0.18536E-04 + 40 -0.2078822789E+03 -0.12640E-05 0.21607E-05 + 50 -0.2078822874E+03 -0.54265E-06 0.11950E-05 + 60 -0.2078822908E+03 -0.21854E-06 0.55971E-06 + 70 -0.2078822921E+03 -0.79143E-07 0.13372E-06 + 80 -0.2078822926E+03 -0.36800E-07 0.33847E-07 + 90 -0.2078822929E+03 -0.24025E-07 0.40316E-07 + 100 -0.2078822930E+03 -0.11082E-07 0.15868E-07 + 110 -0.2078822931E+03 -0.25736E-08 0.38602E-08 + 120 -0.2078822931E+03 -0.98355E-09 0.42020E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:16:19 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078822931E+03 ( -0.98992E+01/ion) + total orbital energy: -0.1701643671E+02 ( -0.35451E+00/electron) + hartree energy : 0.1159863433E+03 ( 0.24164E+01/electron) + exc-corr energy : -0.5065143908E+02 ( -0.10552E+01/electron) + ion-ion energy : -0.8974381731E+02 ( -0.42735E+01/ion) + + kinetic (planewave) : 0.1443859550E+03 ( 0.30080E+01/electron) + V_local (planewave) : -0.3252722394E+03 ( -0.67765E+01/electron) + V_nl (planewave) : -0.2587095643E+01 ( -0.53898E-01/electron) + V_Coul (planewave) : 0.2319726866E+03 ( 0.48328E+01/electron) + V_xc. (planewave) : -0.6551574329E+02 ( -0.13649E+01/electron) + Virial Coefficient : -0.1117853822E+01 + + orbital energies: + 0.1478007E+00 ( 4.022eV) + 0.1260736E+00 ( 3.431eV) + 0.1217430E+00 ( 3.313eV) + 0.1043196E+00 ( 2.839eV) + 0.1025567E+00 ( 2.791eV) + 0.9646810E-01 ( 2.625eV) + 0.9380453E-01 ( 2.553eV) + 0.8496361E-01 ( 2.312eV) + 0.7618863E-01 ( 2.073eV) + 0.7075340E-01 ( 1.925eV) + 0.5369257E-01 ( 1.461eV) + 0.4190109E-01 ( 1.140eV) + 0.3830985E-01 ( 1.042eV) + 0.3620247E-01 ( 0.985eV) + 0.1680869E-01 ( 0.457eV) + 0.1198728E-01 ( 0.326eV) + 0.2561647E-02 ( 0.070eV) + -0.1226684E-01 ( -0.334eV) + -0.1421014E-01 ( -0.387eV) + -0.2660607E-01 ( -0.724eV) + -0.6119736E-01 ( -1.665eV) + -0.6622771E-01 ( -1.802eV) + -0.7267096E-01 ( -1.977eV) + -0.9114290E-01 ( -2.480eV) + -0.9239516E-01 ( -2.514eV) + -0.9737152E-01 ( -2.650eV) + -0.1159216E+00 ( -3.154eV) + -0.1207094E+00 ( -3.285eV) + -0.1324776E+00 ( -3.605eV) + -0.1373303E+00 ( -3.737eV) + -0.1426244E+00 ( -3.881eV) + -0.1466747E+00 ( -3.991eV) + -0.1674158E+00 ( -4.556eV) + -0.1864396E+00 ( -5.073eV) + -0.2533595E+00 ( -6.894eV) + -0.2612740E+00 ( -7.110eV) + -0.5401799E+00 ( -14.699eV) + -0.5430721E+00 ( -14.778eV) + -0.5453583E+00 ( -14.840eV) + -0.5516515E+00 ( -15.011eV) + -0.6020282E+00 ( -16.382eV) + -0.6064206E+00 ( -16.502eV) + -0.6445593E+00 ( -17.539eV) + -0.6497582E+00 ( -17.681eV) + -0.6667041E+00 ( -18.142eV) + -0.6714806E+00 ( -18.272eV) + -0.7551379E+00 ( -20.549eV) + -0.7596876E+00 ( -20.672eV) + + Total PSPW energy : -0.2078822931E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0627, 0.1518, 0.2574 ) au +|mu| = 0.3053 au, 0.7760 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0627, 0.1518, 0.2574 ) au +|mu| = 0.3053 au, 0.7760 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550818E+01 + main loop : 0.104102E+03 + epilogue : 0.589521E-01 + total : 0.109669E+03 + cputime/step: 0.392839E+00 ( 265 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.577748E+00 0.218018E-02 + dot products : 0.326671E+02 0.123272E+00 + geodesic : 0.208015E+02 0.784964E-01 + ffm_dgemm : 0.596871E+01 0.225234E-01 + fmf_dgemm : 0.142995E+02 0.539605E-01 + m_diagonalize : 0.134325E+00 0.506888E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.173663E+01 0.655334E-02 + local pseudopotentials : 0.126195E-02 0.476207E-05 + non-local pseudopotentials : 0.351186E+02 0.132523E+00 + hartree potentials : 0.600498E-01 0.226603E-03 + ion-ion interaction : 0.355114E+01 0.134005E-01 + structure factors : 0.729469E+00 0.275271E-02 + phase factors : 0.820160E-04 0.309494E-06 + masking and packing : 0.289567E+01 0.109271E-01 + queue fft : 0.275684E+02 0.104032E+00 + queue fft (serial) : 0.146149E+02 0.551504E-01 + queue fft (message passing): 0.113869E+02 0.429695E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:16:19 2011 <<< + Line search: + step= 0.37 grad=-8.2D-02 hess= 4.9D-01 energy= -207.882293 mode=bracket + new step= 0.08 predicted energy= -207.920868 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:16:19 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99980810400294 48.00000000000001 1.9189599705526916E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.934 -0.635 1.782 > + a2=< -0.360 14.028 0.265 > + a3=< -1.441 0.185 14.990 > + reciprocal: b1=< 0.777 0.019 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.157 b= 14.035 c= 15.060 + alpha= 88.078 beta= 82.915 gamma= 95.657 + omega= 1700.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3924 waves 3924 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3924 waves 3924 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55051909 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:16:24 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079101883E+03 -0.46544E-04 0.31437E-02 + 20 -0.2079103506E+03 -0.84301E-05 0.30924E-04 + 30 -0.2079103902E+03 -0.18454E-05 0.12819E-04 + 40 -0.2079104009E+03 -0.75151E-06 0.14326E-05 + 50 -0.2079104059E+03 -0.32401E-06 0.59346E-06 + 60 -0.2079104080E+03 -0.15334E-06 0.36802E-06 + 70 -0.2079104090E+03 -0.61775E-07 0.14407E-06 + 80 -0.2079104094E+03 -0.27307E-07 0.29040E-07 + 90 -0.2079104096E+03 -0.16437E-07 0.27510E-07 + 100 -0.2079104098E+03 -0.95038E-08 0.15035E-07 + 110 -0.2079104098E+03 -0.27606E-08 0.40391E-08 + 120 -0.2079104098E+03 -0.94379E-09 0.44633E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:18:12 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079104098E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1714315873E+02 ( -0.35715E+00/electron) + hartree energy : 0.1165378541E+03 ( 0.24279E+01/electron) + exc-corr energy : -0.5061857904E+02 ( -0.10546E+01/electron) + ion-ion energy : -0.8908533526E+02 ( -0.42422E+01/ion) + + kinetic (planewave) : 0.1443028574E+03 ( 0.30063E+01/electron) + V_local (planewave) : -0.3264284961E+03 ( -0.68006E+01/electron) + V_nl (planewave) : -0.2618710879E+01 ( -0.54556E-01/electron) + V_Coul (planewave) : 0.2330757082E+03 ( 0.48557E+01/electron) + V_xc. (planewave) : -0.6547451733E+02 ( -0.13641E+01/electron) + Virial Coefficient : -0.1118799856E+01 + + orbital energies: + 0.1436658E+00 ( 3.909eV) + 0.1233064E+00 ( 3.355eV) + 0.1191741E+00 ( 3.243eV) + 0.1041500E+00 ( 2.834eV) + 0.1012765E+00 ( 2.756eV) + 0.9386425E-01 ( 2.554eV) + 0.8999094E-01 ( 2.449eV) + 0.8318936E-01 ( 2.264eV) + 0.7541459E-01 ( 2.052eV) + 0.6926759E-01 ( 1.885eV) + 0.5430153E-01 ( 1.478eV) + 0.3958170E-01 ( 1.077eV) + 0.3715394E-01 ( 1.011eV) + 0.3484909E-01 ( 0.948eV) + 0.1655230E-01 ( 0.450eV) + 0.1123777E-01 ( 0.306eV) + 0.1851842E-02 ( 0.050eV) + -0.1418017E-01 ( -0.386eV) + -0.1626082E-01 ( -0.442eV) + -0.2961795E-01 ( -0.806eV) + -0.6339112E-01 ( -1.725eV) + -0.6776385E-01 ( -1.844eV) + -0.7250595E-01 ( -1.973eV) + -0.9143520E-01 ( -2.488eV) + -0.9382011E-01 ( -2.553eV) + -0.9725642E-01 ( -2.647eV) + -0.1160560E+00 ( -3.158eV) + -0.1214118E+00 ( -3.304eV) + -0.1338967E+00 ( -3.644eV) + -0.1389828E+00 ( -3.782eV) + -0.1440803E+00 ( -3.921eV) + -0.1479800E+00 ( -4.027eV) + -0.1674809E+00 ( -4.557eV) + -0.1867876E+00 ( -5.083eV) + -0.2553581E+00 ( -6.949eV) + -0.2633051E+00 ( -7.165eV) + -0.5419501E+00 ( -14.747eV) + -0.5447977E+00 ( -14.825eV) + -0.5475119E+00 ( -14.899eV) + -0.5550068E+00 ( -15.103eV) + -0.6009063E+00 ( -16.352eV) + -0.6054616E+00 ( -16.476eV) + -0.6449186E+00 ( -17.549eV) + -0.6503084E+00 ( -17.696eV) + -0.6680752E+00 ( -18.179eV) + -0.6727987E+00 ( -18.308eV) + -0.7561939E+00 ( -20.577eV) + -0.7609067E+00 ( -20.705eV) + + Total PSPW energy : -0.2079104098E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0701, 0.1567, 0.2636 ) au +|mu| = 0.3146 au, 0.7997 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0701, 0.1567, 0.2636 ) au +|mu| = 0.3146 au, 0.7997 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555894E+01 + main loop : 0.107845E+03 + epilogue : 0.594802E-01 + total : 0.113463E+03 + cputime/step: 0.396489E+00 ( 272 evalulations, 117 linesearches) + + +Time spent doing total step + FFTs : 0.594912E+00 0.218718E-02 + dot products : 0.348780E+02 0.128228E+00 + geodesic : 0.211854E+02 0.778874E-01 + ffm_dgemm : 0.611721E+01 0.224897E-01 + fmf_dgemm : 0.146628E+02 0.539075E-01 + m_diagonalize : 0.135914E+00 0.499682E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.178279E+01 0.655438E-02 + local pseudopotentials : 0.132084E-02 0.485603E-05 + non-local pseudopotentials : 0.374915E+02 0.137837E+00 + hartree potentials : 0.612271E-01 0.225100E-03 + ion-ion interaction : 0.353218E+01 0.129859E-01 + structure factors : 0.747923E+00 0.274972E-02 + phase factors : 0.779629E-04 0.286628E-06 + masking and packing : 0.294385E+01 0.108230E-01 + queue fft : 0.281999E+02 0.103676E+00 + queue fft (serial) : 0.149658E+02 0.550215E-01 + queue fft (message passing): 0.116283E+02 0.427510E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:18:12 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:18:12 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998573290812 48.00000000000000 1.4267091877684379E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.348 14.028 0.241 > + a3=< -1.441 0.166 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.170 b= 14.035 c= 15.061 + alpha= 88.254 beta= 82.927 gamma= 95.622 + omega= 1703.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55159946 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:18:18 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079121695E+03 -0.23004E-05 0.16107E-03 + 20 -0.2079121774E+03 -0.38381E-06 0.12245E-05 + 30 -0.2079121791E+03 -0.70857E-07 0.44399E-06 + 40 -0.2079121795E+03 -0.26311E-07 0.54962E-07 + 50 -0.2079121797E+03 -0.16042E-07 0.28966E-07 + 60 -0.2079121798E+03 -0.82665E-08 0.19741E-07 + 70 -0.2079121799E+03 -0.28152E-08 0.56318E-08 + 80 -0.2079121799E+03 -0.14009E-08 0.15787E-08 + 90 -0.2079121799E+03 -0.98358E-09 0.34443E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:19:37 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079121799E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717285082E+02 ( -0.35777E+00/electron) + hartree energy : 0.1166570204E+03 ( 0.24304E+01/electron) + exc-corr energy : -0.5061010010E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8893601314E+02 ( -0.42350E+01/ion) + + kinetic (planewave) : 0.1442731014E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3266758584E+03 ( -0.68057E+01/electron) + V_nl (planewave) : -0.2620330072E+01 ( -0.54590E-01/electron) + V_Coul (planewave) : 0.2333140407E+03 ( 0.48607E+01/electron) + V_xc. (planewave) : -0.6546380452E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119030163E+01 + + orbital energies: + 0.1427930E+00 ( 3.886eV) + 0.1226719E+00 ( 3.338eV) + 0.1185766E+00 ( 3.227eV) + 0.1041831E+00 ( 2.835eV) + 0.1010006E+00 ( 2.748eV) + 0.9334277E-01 ( 2.540eV) + 0.8921029E-01 ( 2.428eV) + 0.8293162E-01 ( 2.257eV) + 0.7527207E-01 ( 2.048eV) + 0.6886593E-01 ( 1.874eV) + 0.5442383E-01 ( 1.481eV) + 0.3902116E-01 ( 1.062eV) + 0.3698039E-01 ( 1.006eV) + 0.3438693E-01 ( 0.936eV) + 0.1644962E-01 ( 0.448eV) + 0.1111859E-01 ( 0.303eV) + 0.1625072E-02 ( 0.044eV) + -0.1456157E-01 ( -0.396eV) + -0.1690359E-01 ( -0.460eV) + -0.3037370E-01 ( -0.827eV) + -0.6367867E-01 ( -1.733eV) + -0.6824494E-01 ( -1.857eV) + -0.7242994E-01 ( -1.971eV) + -0.9137812E-01 ( -2.487eV) + -0.9416756E-01 ( -2.562eV) + -0.9721348E-01 ( -2.645eV) + -0.1160978E+00 ( -3.159eV) + -0.1216499E+00 ( -3.310eV) + -0.1342016E+00 ( -3.652eV) + -0.1392657E+00 ( -3.790eV) + -0.1444050E+00 ( -3.929eV) + -0.1483350E+00 ( -4.036eV) + -0.1676459E+00 ( -4.562eV) + -0.1869785E+00 ( -5.088eV) + -0.2557112E+00 ( -6.958eV) + -0.2635966E+00 ( -7.173eV) + -0.5421979E+00 ( -14.754eV) + -0.5451523E+00 ( -14.834eV) + -0.5481227E+00 ( -14.915eV) + -0.5558180E+00 ( -15.125eV) + -0.6006435E+00 ( -16.344eV) + -0.6052481E+00 ( -16.470eV) + -0.6451601E+00 ( -17.556eV) + -0.6506119E+00 ( -17.704eV) + -0.6684813E+00 ( -18.190eV) + -0.6731931E+00 ( -18.319eV) + -0.7565348E+00 ( -20.587eV) + -0.7612763E+00 ( -20.716eV) + + Total PSPW energy : -0.2079121799E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0707, 0.1561, 0.2640 ) au +|mu| = 0.3147 au, 0.7999 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0707, 0.1561, 0.2640 ) au +|mu| = 0.3147 au, 0.7999 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549770E+01 + main loop : 0.790780E+02 + epilogue : 0.624189E-01 + total : 0.846381E+02 + cputime/step: 0.391475E+00 ( 202 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.440792E+00 0.218214E-02 + dot products : 0.242223E+02 0.119912E+00 + geodesic : 0.152984E+02 0.757346E-01 + ffm_dgemm : 0.440694E+01 0.218165E-01 + fmf_dgemm : 0.114569E+02 0.567172E-01 + m_diagonalize : 0.985010E-01 0.487629E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.132317E+01 0.655033E-02 + local pseudopotentials : 0.125980E-02 0.623665E-05 + non-local pseudopotentials : 0.275779E+02 0.136524E+00 + hartree potentials : 0.449989E-01 0.222767E-03 + ion-ion interaction : 0.264878E+01 0.131128E-01 + structure factors : 0.557620E+00 0.276049E-02 + phase factors : 0.801086E-04 0.396577E-06 + masking and packing : 0.221677E+01 0.109741E-01 + queue fft : 0.207977E+02 0.102959E+00 + queue fft (serial) : 0.110472E+02 0.546892E-01 + queue fft (message passing): 0.851648E+01 0.421608E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:19:37 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:19:37 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994148595406 48.00000000000000 5.8514045939261905E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.634 1.782 > + a2=< -0.340 14.029 0.225 > + a3=< -1.441 0.153 14.991 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.061 + alpha= 88.371 beta= 82.935 gamma= 95.598 + omega= 1705.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55231961 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:19:42 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079115201E+03 -0.15870E-05 0.77757E-04 + 20 -0.2079115276E+03 -0.47054E-06 0.16708E-05 + 30 -0.2079115300E+03 -0.12248E-06 0.60245E-06 + 40 -0.2079115308E+03 -0.60860E-07 0.10353E-06 + 50 -0.2079115311E+03 -0.19607E-07 0.54666E-07 + 60 -0.2079115312E+03 -0.63643E-08 0.22778E-07 + 70 -0.2079115313E+03 -0.15536E-08 0.33184E-08 + 80 -0.2079115313E+03 -0.90682E-09 0.13554E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:20:49 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079115313E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1718814675E+02 ( -0.35809E+00/electron) + hartree energy : 0.1167392696E+03 ( 0.24321E+01/electron) + exc-corr energy : -0.5060458312E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8883636450E+02 ( -0.42303E+01/ion) + + kinetic (planewave) : 0.1442512727E+03 ( 0.30052E+01/electron) + V_local (planewave) : -0.3268421349E+03 ( -0.68092E+01/electron) + V_nl (planewave) : -0.2618991040E+01 ( -0.54562E-01/electron) + V_Coul (planewave) : 0.2334785392E+03 ( 0.48641E+01/electron) + V_xc. (planewave) : -0.6545683267E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119154212E+01 + + orbital energies: + 0.1420901E+00 ( 3.866eV) + 0.1223731E+00 ( 3.330eV) + 0.1183908E+00 ( 3.222eV) + 0.1044681E+00 ( 2.843eV) + 0.1007946E+00 ( 2.743eV) + 0.9291299E-01 ( 2.528eV) + 0.8870868E-01 ( 2.414eV) + 0.8251091E-01 ( 2.245eV) + 0.7531389E-01 ( 2.049eV) + 0.6854567E-01 ( 1.865eV) + 0.5461099E-01 ( 1.486eV) + 0.3872881E-01 ( 1.054eV) + 0.3672827E-01 ( 0.999eV) + 0.3414065E-01 ( 0.929eV) + 0.1619080E-01 ( 0.441eV) + 0.1103410E-01 ( 0.300eV) + 0.1518164E-02 ( 0.041eV) + -0.1475354E-01 ( -0.401eV) + -0.1717370E-01 ( -0.467eV) + -0.3054518E-01 ( -0.831eV) + -0.6416926E-01 ( -1.746eV) + -0.6847792E-01 ( -1.863eV) + -0.7237510E-01 ( -1.969eV) + -0.9120593E-01 ( -2.482eV) + -0.9448185E-01 ( -2.571eV) + -0.9710246E-01 ( -2.642eV) + -0.1160331E+00 ( -3.157eV) + -0.1216134E+00 ( -3.309eV) + -0.1341559E+00 ( -3.651eV) + -0.1393634E+00 ( -3.792eV) + -0.1443580E+00 ( -3.928eV) + -0.1484292E+00 ( -4.039eV) + -0.1675214E+00 ( -4.559eV) + -0.1869115E+00 ( -5.086eV) + -0.2561336E+00 ( -6.970eV) + -0.2639571E+00 ( -7.183eV) + -0.5425568E+00 ( -14.764eV) + -0.5455205E+00 ( -14.844eV) + -0.5484994E+00 ( -14.926eV) + -0.5560753E+00 ( -15.132eV) + -0.6006131E+00 ( -16.344eV) + -0.6052427E+00 ( -16.470eV) + -0.6450020E+00 ( -17.552eV) + -0.6504212E+00 ( -17.699eV) + -0.6686785E+00 ( -18.196eV) + -0.6733459E+00 ( -18.323eV) + -0.7568616E+00 ( -20.595eV) + -0.7615555E+00 ( -20.723eV) + + Total PSPW energy : -0.2079115313E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0726, 0.1560, 0.2626 ) au +|mu| = 0.3140 au, 0.7980 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0726, 0.1560, 0.2626 ) au +|mu| = 0.3140 au, 0.7980 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548923E+01 + main loop : 0.665980E+02 + epilogue : 0.589452E-01 + total : 0.721462E+02 + cputime/step: 0.394071E+00 ( 169 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.369922E+00 0.218889E-02 + dot products : 0.202875E+02 0.120045E+00 + geodesic : 0.127578E+02 0.754900E-01 + ffm_dgemm : 0.380705E+01 0.225270E-01 + fmf_dgemm : 0.987647E+01 0.584407E-01 + m_diagonalize : 0.853009E-01 0.504739E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110838E+01 0.655848E-02 + local pseudopotentials : 0.125098E-02 0.740226E-05 + non-local pseudopotentials : 0.232035E+02 0.137299E+00 + hartree potentials : 0.383098E-01 0.226685E-03 + ion-ion interaction : 0.235441E+01 0.139314E-01 + structure factors : 0.475123E+00 0.281138E-02 + phase factors : 0.841618E-04 0.497999E-06 + masking and packing : 0.184844E+01 0.109375E-01 + queue fft : 0.173450E+02 0.102633E+00 + queue fft (serial) : 0.925000E+01 0.547337E-01 + queue fft (message passing): 0.710106E+01 0.420181E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:20:49 2011 <<< +warning: line search wanted E= -207.920868 found E= -207.910410 Giving up search, set alpha= 0.01 + + -------- + Step 59 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35643011 6.94242476 4.91732130 + 2 Si 14.0000 4.80561492 6.61488097 12.09203480 + 3 Si 14.0000 1.24579255 11.61744506 4.99965605 + 4 Si 14.0000 4.91625249 1.93986066 12.00970005 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24593073 11.53587171 16.07825711 + 7 Mg 12.0000 3.91611431 2.02143402 0.93109899 + 8 O 8.0000 1.12430272 11.59826148 2.31535109 + 9 O 8.0000 5.03774231 1.95904424 14.69400501 + 10 O 8.0000 5.14753811 8.93912064 3.08801130 + 11 O 8.0000 1.01450692 4.61818508 13.92134480 + 12 O 8.0000 1.23095999 6.92468575 2.23444641 + 13 O 8.0000 4.93108505 6.63261997 14.77490969 + 14 O 8.0000 -0.66519329 13.07222476 5.47371641 + 15 O 8.0000 6.82723832 0.48508096 11.53563969 + 16 O 8.0000 3.31636626 12.50562952 6.38044349 + 17 O 8.0000 2.84567878 1.05167620 10.62891261 + 18 O 8.0000 1.19680630 9.30037374 5.81424769 + 19 O 8.0000 4.96523873 4.25693199 11.19510841 + 20 H 1.0000 5.19157832 8.96232984 4.48273968 + 21 H 1.0000 0.97046671 4.59497588 12.52661642 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.950 -0.634 1.782 > + a2=< -0.346 14.028 0.237 > + a3=< -1.441 0.163 14.991 > + a= 8.172 b= 14.035 c= 15.061 + alpha= 88.283 beta= 82.929 gamma= 95.616 + omega= 1704.3 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:20:49 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993191143842 48.00000000000000 6.8088561576473694E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.346 14.028 0.237 > + a3=< -1.441 0.163 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.061 + alpha= 88.283 beta= 82.929 gamma= 95.616 + omega= 1704.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55177951 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:20:55 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079143178E+03 -0.10189E-05 0.43347E-04 + 20 -0.2079143227E+03 -0.30255E-06 0.12492E-05 + 30 -0.2079143241E+03 -0.66705E-07 0.39976E-06 + 40 -0.2079143246E+03 -0.30860E-07 0.60734E-07 + 50 -0.2079143247E+03 -0.11236E-07 0.24491E-07 + 60 -0.2079143248E+03 -0.49131E-08 0.16128E-07 + 70 -0.2079143248E+03 -0.15027E-08 0.30759E-08 + 80 -0.2079143248E+03 -0.92614E-09 0.14472E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:22:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079143248E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1717663034E+02 ( -0.35785E+00/electron) + hartree energy : 0.1166800737E+03 ( 0.24308E+01/electron) + exc-corr energy : -0.5060916300E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8891110853E+02 ( -0.42339E+01/ion) + + kinetic (planewave) : 0.1442742561E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267239187E+03 ( -0.68067E+01/electron) + V_nl (planewave) : -0.2624464393E+01 ( -0.54676E-01/electron) + V_Coul (planewave) : 0.2333601474E+03 ( 0.48617E+01/electron) + V_xc. (planewave) : -0.6546265072E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119055407E+01 + + orbital energies: + 0.1426137E+00 ( 3.881eV) + 0.1225262E+00 ( 3.334eV) + 0.1184717E+00 ( 3.224eV) + 0.1041469E+00 ( 2.834eV) + 0.1009515E+00 ( 2.747eV) + 0.9326853E-01 ( 2.538eV) + 0.8909559E-01 ( 2.424eV) + 0.8284912E-01 ( 2.254eV) + 0.7521311E-01 ( 2.047eV) + 0.6870187E-01 ( 1.869eV) + 0.5442114E-01 ( 1.481eV) + 0.3894840E-01 ( 1.060eV) + 0.3693192E-01 ( 1.005eV) + 0.3427727E-01 ( 0.933eV) + 0.1635407E-01 ( 0.445eV) + 0.1106722E-01 ( 0.301eV) + 0.1604400E-02 ( 0.044eV) + -0.1463300E-01 ( -0.398eV) + -0.1695098E-01 ( -0.461eV) + -0.3041298E-01 ( -0.828eV) + -0.6374598E-01 ( -1.735eV) + -0.6830106E-01 ( -1.859eV) + -0.7238021E-01 ( -1.970eV) + -0.9133394E-01 ( -2.485eV) + -0.9420484E-01 ( -2.563eV) + -0.9718628E-01 ( -2.645eV) + -0.1160862E+00 ( -3.159eV) + -0.1216400E+00 ( -3.310eV) + -0.1341807E+00 ( -3.651eV) + -0.1392699E+00 ( -3.790eV) + -0.1443808E+00 ( -3.929eV) + -0.1483537E+00 ( -4.037eV) + -0.1675969E+00 ( -4.561eV) + -0.1869361E+00 ( -5.087eV) + -0.2558632E+00 ( -6.962eV) + -0.2637127E+00 ( -7.176eV) + -0.5422815E+00 ( -14.756eV) + -0.5452317E+00 ( -14.837eV) + -0.5481870E+00 ( -14.917eV) + -0.5558412E+00 ( -15.125eV) + -0.6006154E+00 ( -16.344eV) + -0.6052251E+00 ( -16.469eV) + -0.6451278E+00 ( -17.555eV) + -0.6505670E+00 ( -17.703eV) + -0.6684750E+00 ( -18.190eV) + -0.6731659E+00 ( -18.318eV) + -0.7565781E+00 ( -20.588eV) + -0.7612930E+00 ( -20.716eV) + + Total PSPW energy : -0.2079143248E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1557, 0.2628 ) au +|mu| = 0.3136 au, 0.7970 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1557, 0.2628 ) au +|mu| = 0.3136 au, 0.7970 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09923 0.05665 -0.00480 ) + ( 0.07819 0.00400 -0.07693 ) + ( 0.01369 -0.07172 0.01072 ) + =================================================== + |S| = 0.17485E+00 + pressure = 0.380E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.110E+08 atm + + + dE/da = 0.09345 + dE/db = 0.00139 + dE/dc = 0.01030 + dE/dalpha = 1.16738 + dE/dbeta = 0.08363 + dE/dgamma = -0.70214 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.557421E+01 + main loop : 0.747529E+02 + epilogue : 0.588522E-01 + total : 0.803860E+02 + cputime/step: 0.444958E+00 ( 168 evalulations, 74 linesearches) + + +Time spent doing total step + FFTs : 0.422496E+00 0.251486E-02 + dot products : 0.215560E+02 0.128309E+00 + geodesic : 0.127432E+02 0.758523E-01 + ffm_dgemm : 0.385690E+01 0.229577E-01 + fmf_dgemm : 0.969000E+01 0.576786E-01 + m_diagonalize : 0.854578E-01 0.508677E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110180E+01 0.655834E-02 + local pseudopotentials : 0.984669E-02 0.586112E-04 + non-local pseudopotentials : 0.243396E+02 0.144878E+00 + hartree potentials : 0.382864E-01 0.227896E-03 + ion-ion interaction : 0.329836E+01 0.196331E-01 + structure factors : 0.511299E+00 0.304345E-02 + phase factors : 0.777245E-04 0.462646E-06 + masking and packing : 0.185867E+01 0.110635E-01 + queue fft : 0.173451E+02 0.103244E+00 + queue fft (serial) : 0.925713E+01 0.551020E-01 + queue fft (message passing): 0.709824E+01 0.422514E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:22:09 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 59 -207.91432485 3.0D-03 0.09923 0.02061 0.00070 0.00405 15234.0 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.8D-02 step=-9.7D-03 + Forcing step in negative mode 2 eval=-2.8D+00 grad= 4.4D-03 step=-9.0D-03 + Restricting large step in mode 3 eval= 3.0D-02 step= 2.6D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 7.3D-02 step= 1.1D+00 new= 3.0D-01 + Restricting large step in mode 5 eval= 8.6D-02 step=-5.2D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.39 + Restricting overall step due to uphill motion. alpha= 0.20 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:22:09 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99931372443685 48.00000000000001 6.8627556314737603E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.902 -0.636 1.781 > + a2=< -0.414 14.027 0.284 > + a3=< -1.441 0.221 14.988 > + reciprocal: b1=< 0.780 0.022 0.075 > + b2=< 0.037 0.449 -0.003 > + b3=< -0.093 -0.011 0.410 > + lattice: a= 8.125 b= 14.036 c= 15.059 + alpha= 87.841 beta= 82.880 gamma= 95.881 + omega= 1693.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3898 waves 3898 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3898 waves 3898 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54781277 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:22:15 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078789908E+03 -0.24862E-04 0.16617E-02 + 20 -0.2078790886E+03 -0.54265E-05 0.22695E-04 + 30 -0.2078791137E+03 -0.11149E-05 0.81927E-05 + 40 -0.2078791210E+03 -0.59246E-06 0.10775E-05 + 50 -0.2078791248E+03 -0.22742E-06 0.68755E-06 + 60 -0.2078791261E+03 -0.81934E-07 0.22647E-06 + 70 -0.2078791266E+03 -0.29510E-07 0.53143E-07 + 80 -0.2078791268E+03 -0.13081E-07 0.11234E-07 + 90 -0.2078791269E+03 -0.89882E-08 0.14191E-07 + 100 -0.2078791270E+03 -0.53082E-08 0.71208E-08 + 110 -0.2078791270E+03 -0.13210E-08 0.23091E-08 + 120 -0.2078791270E+03 -0.91985E-09 0.38625E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:24:00 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078791270E+03 ( -0.98990E+01/ion) + total orbital energy: -0.1705928418E+02 ( -0.35540E+00/electron) + hartree energy : 0.1163343019E+03 ( 0.24236E+01/electron) + exc-corr energy : -0.5063371418E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8934531933E+02 ( -0.42545E+01/ion) + + kinetic (planewave) : 0.1443193079E+03 ( 0.30067E+01/electron) + V_local (planewave) : -0.3259708200E+03 ( -0.67911E+01/electron) + V_nl (planewave) : -0.2582883339E+01 ( -0.53810E-01/electron) + V_Coul (planewave) : 0.2326686037E+03 ( 0.48473E+01/electron) + V_xc. (planewave) : -0.6549349252E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118205141E+01 + + orbital energies: + 0.1461093E+00 ( 3.976eV) + 0.1252246E+00 ( 3.408eV) + 0.1207772E+00 ( 3.287eV) + 0.1046259E+00 ( 2.847eV) + 0.1023958E+00 ( 2.786eV) + 0.9566040E-01 ( 2.603eV) + 0.9203986E-01 ( 2.505eV) + 0.8450397E-01 ( 2.299eV) + 0.7612369E-01 ( 2.071eV) + 0.7045062E-01 ( 1.917eV) + 0.5411245E-01 ( 1.472eV) + 0.4087957E-01 ( 1.112eV) + 0.3788849E-01 ( 1.031eV) + 0.3587674E-01 ( 0.976eV) + 0.1694627E-01 ( 0.461eV) + 0.1175762E-01 ( 0.320eV) + 0.2416586E-02 ( 0.066eV) + -0.1319350E-01 ( -0.359eV) + -0.1505942E-01 ( -0.410eV) + -0.2808648E-01 ( -0.764eV) + -0.6209272E-01 ( -1.690eV) + -0.6680800E-01 ( -1.818eV) + -0.7231192E-01 ( -1.968eV) + -0.9137021E-01 ( -2.486eV) + -0.9297733E-01 ( -2.530eV) + -0.9734713E-01 ( -2.649eV) + -0.1159536E+00 ( -3.155eV) + -0.1209223E+00 ( -3.290eV) + -0.1328858E+00 ( -3.616eV) + -0.1376489E+00 ( -3.746eV) + -0.1432000E+00 ( -3.897eV) + -0.1469612E+00 ( -3.999eV) + -0.1669480E+00 ( -4.543eV) + -0.1862274E+00 ( -5.068eV) + -0.2537637E+00 ( -6.905eV) + -0.2616705E+00 ( -7.120eV) + -0.5411247E+00 ( -14.725eV) + -0.5439356E+00 ( -14.801eV) + -0.5463243E+00 ( -14.866eV) + -0.5534302E+00 ( -15.060eV) + -0.6013332E+00 ( -16.363eV) + -0.6058493E+00 ( -16.486eV) + -0.6448090E+00 ( -17.546eV) + -0.6502876E+00 ( -17.695eV) + -0.6673412E+00 ( -18.159eV) + -0.6721346E+00 ( -18.290eV) + -0.7553472E+00 ( -20.554eV) + -0.7600861E+00 ( -20.683eV) + + Total PSPW energy : -0.2078791270E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0650, 0.1553, 0.2654 ) au +|mu| = 0.3143 au, 0.7989 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0650, 0.1553, 0.2654 ) au +|mu| = 0.3143 au, 0.7989 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549964E+01 + main loop : 0.105281E+03 + epilogue : 0.596499E-01 + total : 0.110841E+03 + cputime/step: 0.395795E+00 ( 266 evalulations, 112 linesearches) + + +Time spent doing total step + FFTs : 0.581769E+00 0.218710E-02 + dot products : 0.326358E+02 0.122691E+00 + geodesic : 0.211653E+02 0.795690E-01 + ffm_dgemm : 0.580124E+01 0.218092E-01 + fmf_dgemm : 0.149450E+02 0.561841E-01 + m_diagonalize : 0.128575E+00 0.483365E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174463E+01 0.655875E-02 + local pseudopotentials : 0.125194E-02 0.470653E-05 + non-local pseudopotentials : 0.361261E+02 0.135813E+00 + hartree potentials : 0.599103E-01 0.225227E-03 + ion-ion interaction : 0.352878E+01 0.132661E-01 + structure factors : 0.727307E+00 0.273424E-02 + phase factors : 0.858307E-04 0.322672E-06 + masking and packing : 0.292570E+01 0.109989E-01 + queue fft : 0.274332E+02 0.103132E+00 + queue fft (serial) : 0.145707E+02 0.547771E-01 + queue fft (message passing): 0.112296E+02 0.422165E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:24:00 2011 <<< + Line search: + step= 0.20 grad=-8.5D-02 hess= 1.3D+00 energy= -207.879127 mode=bracket + new step= 0.03 predicted energy= -207.915664 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:24:00 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99992692867822 48.00000000000000 7.3071321779138998E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.942 -0.634 1.782 > + a2=< -0.357 14.028 0.245 > + a3=< -1.441 0.172 14.990 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.164 b= 14.035 c= 15.060 + alpha= 88.212 beta= 82.921 gamma= 95.658 + omega= 1702.5 + + density cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3928 waves 3928 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55114426 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:24:06 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079111453E+03 -0.19361E-04 0.12953E-02 + 20 -0.2079112227E+03 -0.44431E-05 0.18765E-04 + 30 -0.2079112432E+03 -0.89579E-06 0.71777E-05 + 40 -0.2079112489E+03 -0.46591E-06 0.87117E-06 + 50 -0.2079112519E+03 -0.18827E-06 0.53058E-06 + 60 -0.2079112531E+03 -0.79870E-07 0.22186E-06 + 70 -0.2079112536E+03 -0.30999E-07 0.63794E-07 + 80 -0.2079112538E+03 -0.13602E-07 0.11485E-07 + 90 -0.2079112539E+03 -0.85433E-08 0.14168E-07 + 100 -0.2079112540E+03 -0.56551E-08 0.79344E-08 + 110 -0.2079112540E+03 -0.16170E-08 0.27824E-08 + 120 -0.2079112540E+03 -0.97829E-09 0.88598E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:25:51 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079112540E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1715661482E+02 ( -0.35743E+00/electron) + hartree energy : 0.1166284056E+03 ( 0.24298E+01/electron) + exc-corr energy : -0.5061374314E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8898093624E+02 ( -0.42372E+01/ion) + + kinetic (planewave) : 0.1442873911E+03 ( 0.30060E+01/electron) + V_local (planewave) : -0.3266120008E+03 ( -0.68044E+01/electron) + V_nl (planewave) : -0.2620370572E+01 ( -0.54591E-01/electron) + V_Coul (planewave) : 0.2332568113E+03 ( 0.48595E+01/electron) + V_xc. (planewave) : -0.6546844582E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1118905850E+01 + + orbital energies: + 0.1431813E+00 ( 3.896eV) + 0.1229587E+00 ( 3.346eV) + 0.1188428E+00 ( 3.234eV) + 0.1043027E+00 ( 2.838eV) + 0.1011895E+00 ( 2.754eV) + 0.9363394E-01 ( 2.548eV) + 0.8953178E-01 ( 2.436eV) + 0.8308442E-01 ( 2.261eV) + 0.7545550E-01 ( 2.053eV) + 0.6905425E-01 ( 1.879eV) + 0.5445443E-01 ( 1.482eV) + 0.3927325E-01 ( 1.069eV) + 0.3706954E-01 ( 1.009eV) + 0.3459514E-01 ( 0.941eV) + 0.1648695E-01 ( 0.449eV) + 0.1121642E-01 ( 0.305eV) + 0.1754472E-02 ( 0.048eV) + -0.1439412E-01 ( -0.392eV) + -0.1661022E-01 ( -0.452eV) + -0.3004450E-01 ( -0.818eV) + -0.6355468E-01 ( -1.729eV) + -0.6802536E-01 ( -1.851eV) + -0.7243361E-01 ( -1.971eV) + -0.9134212E-01 ( -2.486eV) + -0.9400309E-01 ( -2.558eV) + -0.9715863E-01 ( -2.644eV) + -0.1160554E+00 ( -3.158eV) + -0.1215276E+00 ( -3.307eV) + -0.1340510E+00 ( -3.648eV) + -0.1390541E+00 ( -3.784eV) + -0.1442501E+00 ( -3.925eV) + -0.1481879E+00 ( -4.032eV) + -0.1674960E+00 ( -4.558eV) + -0.1868434E+00 ( -5.084eV) + -0.2554863E+00 ( -6.952eV) + -0.2633935E+00 ( -7.167eV) + -0.5420489E+00 ( -14.750eV) + -0.5449694E+00 ( -14.829eV) + -0.5478386E+00 ( -14.908eV) + -0.5554952E+00 ( -15.116eV) + -0.6006738E+00 ( -16.345eV) + -0.6052644E+00 ( -16.470eV) + -0.6449694E+00 ( -17.551eV) + -0.6504235E+00 ( -17.699eV) + -0.6682933E+00 ( -18.185eV) + -0.6730188E+00 ( -18.314eV) + -0.7563669E+00 ( -20.582eV) + -0.7611188E+00 ( -20.711eV) + + Total PSPW energy : -0.2079112540E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0708, 0.1567, 0.2650 ) au +|mu| = 0.3159 au, 0.8028 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0708, 0.1567, 0.2650 ) au +|mu| = 0.3159 au, 0.8028 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550349E+01 + main loop : 0.104999E+03 + epilogue : 0.593169E-01 + total : 0.110562E+03 + cputime/step: 0.391786E+00 ( 268 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.591959E+00 0.220880E-02 + dot products : 0.328240E+02 0.122478E+00 + geodesic : 0.203580E+02 0.759628E-01 + ffm_dgemm : 0.589634E+01 0.220013E-01 + fmf_dgemm : 0.142631E+02 0.532206E-01 + m_diagonalize : 0.131195E+00 0.489534E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.176303E+01 0.657846E-02 + local pseudopotentials : 0.131297E-02 0.489915E-05 + non-local pseudopotentials : 0.358745E+02 0.133860E+00 + hartree potentials : 0.614758E-01 0.229387E-03 + ion-ion interaction : 0.355726E+01 0.132733E-01 + structure factors : 0.755061E+00 0.281739E-02 + phase factors : 0.751019E-04 0.280231E-06 + masking and packing : 0.297449E+01 0.110988E-01 + queue fft : 0.281023E+02 0.104859E+00 + queue fft (serial) : 0.149346E+02 0.557261E-01 + queue fft (message passing): 0.115791E+02 0.432056E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:25:51 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:25:51 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.349 14.028 0.239 > + a3=< -1.441 0.165 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.170 b= 14.035 c= 15.061 + alpha= 88.265 beta= 82.927 gamma= 95.626 + omega= 1703.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55162077 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:25:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079119753E+03 -0.34570E-06 0.25974E-04 + 20 -0.2079119764E+03 -0.47629E-07 0.13614E-06 + 30 -0.2079119766E+03 -0.77825E-08 0.39239E-07 + 40 -0.2079119766E+03 -0.17727E-08 0.45378E-08 + 50 -0.2079119766E+03 -0.92952E-09 0.37988E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:26:38 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079119766E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717278254E+02 ( -0.35777E+00/electron) + hartree energy : 0.1166642795E+03 ( 0.24305E+01/electron) + exc-corr energy : -0.5060988351E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8892856738E+02 ( -0.42347E+01/ion) + + kinetic (planewave) : 0.1442722539E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3266899058E+03 ( -0.68060E+01/electron) + V_nl (planewave) : -0.2620153372E+01 ( -0.54587E-01/electron) + V_Coul (planewave) : 0.2333285590E+03 ( 0.48610E+01/electron) + V_xc. (planewave) : -0.6546353630E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119030389E+01 + + orbital energies: + 0.1427795E+00 ( 3.885eV) + 0.1226755E+00 ( 3.338eV) + 0.1185772E+00 ( 3.227eV) + 0.1041978E+00 ( 2.835eV) + 0.1010162E+00 ( 2.749eV) + 0.9333596E-01 ( 2.540eV) + 0.8919070E-01 ( 2.427eV) + 0.8293638E-01 ( 2.257eV) + 0.7528571E-01 ( 2.049eV) + 0.6885978E-01 ( 1.874eV) + 0.5443942E-01 ( 1.481eV) + 0.3900788E-01 ( 1.061eV) + 0.3699245E-01 ( 1.007eV) + 0.3438865E-01 ( 0.936eV) + 0.1645515E-01 ( 0.448eV) + 0.1111856E-01 ( 0.303eV) + 0.1624890E-02 ( 0.044eV) + -0.1456855E-01 ( -0.396eV) + -0.1691325E-01 ( -0.460eV) + -0.3038217E-01 ( -0.827eV) + -0.6368517E-01 ( -1.733eV) + -0.6824678E-01 ( -1.857eV) + -0.7241819E-01 ( -1.971eV) + -0.9136996E-01 ( -2.486eV) + -0.9417714E-01 ( -2.563eV) + -0.9720598E-01 ( -2.645eV) + -0.1160957E+00 ( -3.159eV) + -0.1216509E+00 ( -3.310eV) + -0.1341967E+00 ( -3.652eV) + -0.1392566E+00 ( -3.789eV) + -0.1444063E+00 ( -3.930eV) + -0.1483281E+00 ( -4.036eV) + -0.1676296E+00 ( -4.561eV) + -0.1869682E+00 ( -5.088eV) + -0.2557114E+00 ( -6.958eV) + -0.2635974E+00 ( -7.173eV) + -0.5422030E+00 ( -14.754eV) + -0.5451589E+00 ( -14.835eV) + -0.5481328E+00 ( -14.916eV) + -0.5558326E+00 ( -15.125eV) + -0.6006304E+00 ( -16.344eV) + -0.6052371E+00 ( -16.469eV) + -0.6451587E+00 ( -17.556eV) + -0.6506155E+00 ( -17.704eV) + -0.6684889E+00 ( -18.191eV) + -0.6731999E+00 ( -18.319eV) + -0.7565313E+00 ( -20.586eV) + -0.7612759E+00 ( -20.716eV) + + Total PSPW energy : -0.2079119766E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1562, 0.2640 ) au +|mu| = 0.3148 au, 0.8000 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1562, 0.2640 ) au +|mu| = 0.3148 au, 0.8000 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547126E+01 + main loop : 0.416754E+02 + epilogue : 0.612862E-01 + total : 0.472080E+02 + cputime/step: 0.396909E+00 ( 105 evalulations, 45 linesearches) + + +Time spent doing total step + FFTs : 0.233661E+00 0.222534E-02 + dot products : 0.126686E+02 0.120654E+00 + geodesic : 0.798600E+01 0.760571E-01 + ffm_dgemm : 0.234660E+01 0.223485E-01 + fmf_dgemm : 0.606384E+01 0.577508E-01 + m_diagonalize : 0.531900E-01 0.506571E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.691729E+00 0.658789E-02 + local pseudopotentials : 0.125098E-02 0.119141E-04 + non-local pseudopotentials : 0.145134E+02 0.138223E+00 + hartree potentials : 0.237858E-01 0.226532E-03 + ion-ion interaction : 0.148814E+01 0.141728E-01 + structure factors : 0.302808E+00 0.288388E-02 + phase factors : 0.810623E-04 0.772022E-06 + masking and packing : 0.117830E+01 0.112219E-01 + queue fft : 0.109032E+02 0.103840E+00 + queue fft (serial) : 0.579947E+01 0.552331E-01 + queue fft (message passing): 0.445502E+01 0.424287E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:26:38 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:26:38 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.344 14.028 0.235 > + a3=< -1.441 0.160 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.173 b= 14.035 c= 15.061 + alpha= 88.301 beta= 82.931 gamma= 95.605 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55193819 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:26:43 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079175650E+03 -0.40383E-06 0.18995E-04 + 20 -0.2079175672E+03 -0.14558E-06 0.36883E-06 + 30 -0.2079175681E+03 -0.46946E-07 0.11735E-06 + 40 -0.2079175684E+03 -0.20740E-07 0.33172E-07 + 50 -0.2079175685E+03 -0.72640E-08 0.19696E-07 + 60 -0.2079175685E+03 -0.16970E-08 0.54709E-08 + 70 -0.2079175685E+03 -0.98710E-09 0.77822E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:27:41 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079175685E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717944099E+02 ( -0.35791E+00/electron) + hartree energy : 0.1166979290E+03 ( 0.24312E+01/electron) + exc-corr energy : -0.5060884840E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8889364841E+02 ( -0.42330E+01/ion) + + kinetic (planewave) : 0.1442783607E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267624604E+03 ( -0.68076E+01/electron) + V_nl (planewave) : -0.2628901026E+01 ( -0.54769E-01/electron) + V_Coul (planewave) : 0.2333958580E+03 ( 0.48624E+01/electron) + V_xc. (planewave) : -0.6546229826E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119071501E+01 + + orbital energies: + 0.1424301E+00 ( 3.876eV) + 0.1225245E+00 ( 3.334eV) + 0.1185035E+00 ( 3.225eV) + 0.1042039E+00 ( 2.836eV) + 0.1008963E+00 ( 2.746eV) + 0.9307594E-01 ( 2.533eV) + 0.8899407E-01 ( 2.422eV) + 0.8271156E-01 ( 2.251eV) + 0.7524153E-01 ( 2.047eV) + 0.6859828E-01 ( 1.867eV) + 0.5433341E-01 ( 1.478eV) + 0.3882249E-01 ( 1.056eV) + 0.3679164E-01 ( 1.001eV) + 0.3425314E-01 ( 0.932eV) + 0.1624023E-01 ( 0.442eV) + 0.1098072E-01 ( 0.299eV) + 0.1510877E-02 ( 0.041eV) + -0.1469624E-01 ( -0.400eV) + -0.1702918E-01 ( -0.463eV) + -0.3042771E-01 ( -0.828eV) + -0.6385595E-01 ( -1.738eV) + -0.6828951E-01 ( -1.858eV) + -0.7236159E-01 ( -1.969eV) + -0.9128313E-01 ( -2.484eV) + -0.9427248E-01 ( -2.565eV) + -0.9715007E-01 ( -2.644eV) + -0.1161097E+00 ( -3.160eV) + -0.1216610E+00 ( -3.311eV) + -0.1341068E+00 ( -3.649eV) + -0.1392638E+00 ( -3.790eV) + -0.1443141E+00 ( -3.927eV) + -0.1483465E+00 ( -4.037eV) + -0.1675522E+00 ( -4.559eV) + -0.1868993E+00 ( -5.086eV) + -0.2559177E+00 ( -6.964eV) + -0.2637691E+00 ( -7.178eV) + -0.5423633E+00 ( -14.759eV) + -0.5453071E+00 ( -14.839eV) + -0.5482345E+00 ( -14.918eV) + -0.5558209E+00 ( -15.125eV) + -0.6005985E+00 ( -16.343eV) + -0.6052114E+00 ( -16.469eV) + -0.6449991E+00 ( -17.551eV) + -0.6504182E+00 ( -17.699eV) + -0.6684582E+00 ( -18.190eV) + -0.6731342E+00 ( -18.317eV) + -0.7566430E+00 ( -20.589eV) + -0.7613381E+00 ( -20.717eV) + + Total PSPW energy : -0.2079175685E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1555, 0.2620 ) au +|mu| = 0.3129 au, 0.7954 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1555, 0.2620 ) au +|mu| = 0.3129 au, 0.7954 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549373E+01 + main loop : 0.575100E+02 + epilogue : 0.617921E-01 + total : 0.630655E+02 + cputime/step: 0.405000E+00 ( 142 evalulations, 63 linesearches) + + +Time spent doing total step + FFTs : 0.315008E+00 0.221837E-02 + dot products : 0.179164E+02 0.126172E+00 + geodesic : 0.113587E+02 0.799907E-01 + ffm_dgemm : 0.334089E+01 0.235274E-01 + fmf_dgemm : 0.815484E+01 0.574285E-01 + m_diagonalize : 0.736046E-01 0.518342E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.934797E+00 0.658307E-02 + local pseudopotentials : 0.127411E-02 0.897260E-05 + non-local pseudopotentials : 0.197627E+02 0.139174E+00 + hartree potentials : 0.324545E-01 0.228553E-03 + ion-ion interaction : 0.207911E+01 0.146416E-01 + structure factors : 0.416413E+00 0.293249E-02 + phase factors : 0.810623E-04 0.570861E-06 + masking and packing : 0.159744E+01 0.112496E-01 + queue fft : 0.149720E+02 0.105436E+00 + queue fft (serial) : 0.789147E+01 0.555737E-01 + queue fft (message passing): 0.622873E+01 0.438643E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:27:41 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:27:41 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998096403242 48.00000000000000 1.9035967575575796E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.956 -0.634 1.782 > + a2=< -0.338 14.029 0.231 > + a3=< -1.441 0.156 14.991 > + reciprocal: b1=< 0.775 0.017 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.177 b= 14.035 c= 15.061 + alpha= 88.336 beta= 82.935 gamma= 95.584 + omega= 1705.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55225540 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:27:47 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079156253E+03 -0.24850E-06 0.11519E-04 + 20 -0.2079156265E+03 -0.70169E-07 0.29108E-06 + 30 -0.2079156269E+03 -0.17678E-07 0.10336E-06 + 40 -0.2079156270E+03 -0.87912E-08 0.19971E-07 + 50 -0.2079156270E+03 -0.38100E-08 0.78144E-08 + 60 -0.2079156271E+03 -0.19879E-08 0.47087E-08 + 70 -0.2079156271E+03 -0.91096E-09 0.80685E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:28:48 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079156271E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1718847111E+02 ( -0.35809E+00/electron) + hartree energy : 0.1167210704E+03 ( 0.24317E+01/electron) + exc-corr energy : -0.5060594911E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8885872434E+02 ( -0.42314E+01/ion) + + kinetic (planewave) : 0.1442622152E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268097155E+03 ( -0.68085E+01/electron) + V_nl (planewave) : -0.2624523692E+01 ( -0.54678E-01/electron) + V_Coul (planewave) : 0.2334421407E+03 ( 0.48634E+01/electron) + V_xc. (planewave) : -0.6545858786E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119147423E+01 + + orbital energies: + 0.1421521E+00 ( 3.868eV) + 0.1223813E+00 ( 3.330eV) + 0.1183926E+00 ( 3.222eV) + 0.1042496E+00 ( 2.837eV) + 0.1007893E+00 ( 2.743eV) + 0.9294896E-01 ( 2.529eV) + 0.8878537E-01 ( 2.416eV) + 0.8252897E-01 ( 2.246eV) + 0.7521905E-01 ( 2.047eV) + 0.6846282E-01 ( 1.863eV) + 0.5434961E-01 ( 1.479eV) + 0.3872730E-01 ( 1.054eV) + 0.3669966E-01 ( 0.999eV) + 0.3415880E-01 ( 0.930eV) + 0.1615415E-01 ( 0.440eV) + 0.1092957E-01 ( 0.297eV) + 0.1429657E-02 ( 0.039eV) + -0.1477012E-01 ( -0.402eV) + -0.1713290E-01 ( -0.466eV) + -0.3052852E-01 ( -0.831eV) + -0.6407237E-01 ( -1.744eV) + -0.6839200E-01 ( -1.861eV) + -0.7237703E-01 ( -1.969eV) + -0.9124132E-01 ( -2.483eV) + -0.9441237E-01 ( -2.569eV) + -0.9714669E-01 ( -2.644eV) + -0.1160754E+00 ( -3.159eV) + -0.1216632E+00 ( -3.311eV) + -0.1341552E+00 ( -3.651eV) + -0.1393501E+00 ( -3.792eV) + -0.1443802E+00 ( -3.929eV) + -0.1484225E+00 ( -4.039eV) + -0.1675637E+00 ( -4.560eV) + -0.1869132E+00 ( -5.086eV) + -0.2561409E+00 ( -6.970eV) + -0.2639635E+00 ( -7.183eV) + -0.5425267E+00 ( -14.763eV) + -0.5454754E+00 ( -14.843eV) + -0.5484289E+00 ( -14.924eV) + -0.5560024E+00 ( -15.130eV) + -0.6006242E+00 ( -16.344eV) + -0.6052451E+00 ( -16.470eV) + -0.6449715E+00 ( -17.551eV) + -0.6503911E+00 ( -17.698eV) + -0.6685940E+00 ( -18.194eV) + -0.6732681E+00 ( -18.321eV) + -0.7568317E+00 ( -20.595eV) + -0.7615339E+00 ( -20.723eV) + + Total PSPW energy : -0.2079156271E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0725, 0.1562, 0.2627 ) au +|mu| = 0.3141 au, 0.7984 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0725, 0.1562, 0.2627 ) au +|mu| = 0.3141 au, 0.7984 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.554415E+01 + main loop : 0.614190E+02 + epilogue : 0.584900E-01 + total : 0.670217E+02 + cputime/step: 0.393712E+00 ( 156 evalulations, 67 linesearches) + + +Time spent doing total step + FFTs : 0.345018E+00 0.221165E-02 + dot products : 0.190361E+02 0.122026E+00 + geodesic : 0.114987E+02 0.737094E-01 + ffm_dgemm : 0.354560E+01 0.227282E-01 + fmf_dgemm : 0.876231E+01 0.561686E-01 + m_diagonalize : 0.786545E-01 0.504196E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.102752E+01 0.658668E-02 + local pseudopotentials : 0.128198E-02 0.821780E-05 + non-local pseudopotentials : 0.214339E+02 0.137397E+00 + hartree potentials : 0.353484E-01 0.226592E-03 + ion-ion interaction : 0.207415E+01 0.132958E-01 + structure factors : 0.433877E+00 0.278127E-02 + phase factors : 0.789165E-04 0.505875E-06 + masking and packing : 0.173833E+01 0.111431E-01 + queue fft : 0.163477E+02 0.104793E+00 + queue fft (serial) : 0.865886E+01 0.555055E-01 + queue fft (message passing): 0.675888E+01 0.433262E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:28:48 2011 <<< +warning: line search wanted E= -207.915664 found E= -207.911254 Flipped sign to alpha=-0.01 + + -------- + Step 60 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35826877 6.94179416 4.91639700 + 2 Si 14.0000 4.80841357 6.61330803 12.09117322 + 3 Si 14.0000 1.24854090 11.61683634 4.99809654 + 4 Si 14.0000 4.91814145 1.93826585 12.00947368 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24915649 11.53361784 16.07677477 + 7 Mg 12.0000 3.91752586 2.02148435 0.93079545 + 8 O 8.0000 1.12695805 11.59805645 2.31377712 + 9 O 8.0000 5.03972430 1.95704574 14.69379310 + 10 O 8.0000 5.15069164 8.93895547 3.08676929 + 11 O 8.0000 1.01599070 4.61614672 13.92080093 + 12 O 8.0000 1.23270494 6.92445847 2.23350751 + 13 O 8.0000 4.93397741 6.63064372 14.77406271 + 14 O 8.0000 -0.66262485 13.07147048 5.47197880 + 15 O 8.0000 6.82930719 0.48363171 11.53559142 + 16 O 8.0000 3.31984418 12.50491041 6.37875409 + 17 O 8.0000 2.84683817 1.05019178 10.62881613 + 18 O 8.0000 1.19909629 9.29961910 5.81300970 + 19 O 8.0000 4.96758605 4.25548309 11.19456052 + 20 H 1.0000 5.19477803 8.96195417 4.48150354 + 21 H 1.0000 0.97190432 4.59314801 12.52606668 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.952 -0.634 1.782 > + a2=< -0.344 14.028 0.235 > + a3=< -1.441 0.160 14.991 > + a= 8.173 b= 14.035 c= 15.061 + alpha= 88.301 beta= 82.931 gamma= 95.605 + omega= 1704.8 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:28:48 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998289093843 47.99999999999999 1.7109061566600303E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.344 14.028 0.235 > + a3=< -1.441 0.160 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.173 b= 14.035 c= 15.061 + alpha= 88.301 beta= 82.931 gamma= 95.605 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55193819 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:28:54 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079175668E+03 -0.25131E-06 0.11267E-04 + 20 -0.2079175680E+03 -0.71860E-07 0.28661E-06 + 30 -0.2079175683E+03 -0.18130E-07 0.10315E-06 + 40 -0.2079175685E+03 -0.80106E-08 0.19076E-07 + 50 -0.2079175685E+03 -0.35661E-08 0.70536E-08 + 60 -0.2079175685E+03 -0.18679E-08 0.45340E-08 + 70 -0.2079175685E+03 -0.95443E-09 0.61870E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:29:54 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079175685E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1717938938E+02 ( -0.35790E+00/electron) + hartree energy : 0.1166979821E+03 ( 0.24312E+01/electron) + exc-corr energy : -0.5060885317E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8889364841E+02 ( -0.42330E+01/ion) + + kinetic (planewave) : 0.1442783927E+03 ( 0.30058E+01/electron) + V_local (planewave) : -0.3267625253E+03 ( -0.68076E+01/electron) + V_nl (planewave) : -0.2628916505E+01 ( -0.54769E-01/electron) + V_Coul (planewave) : 0.2333959642E+03 ( 0.48624E+01/electron) + V_xc. (planewave) : -0.6546230453E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119071117E+01 + + orbital energies: + 0.1424350E+00 ( 3.876eV) + 0.1225216E+00 ( 3.334eV) + 0.1185023E+00 ( 3.225eV) + 0.1042077E+00 ( 2.836eV) + 0.1008988E+00 ( 2.746eV) + 0.9307424E-01 ( 2.533eV) + 0.8899241E-01 ( 2.422eV) + 0.8271565E-01 ( 2.251eV) + 0.7524128E-01 ( 2.047eV) + 0.6860240E-01 ( 1.867eV) + 0.5433648E-01 ( 1.479eV) + 0.3882043E-01 ( 1.056eV) + 0.3679304E-01 ( 1.001eV) + 0.3425198E-01 ( 0.932eV) + 0.1624180E-01 ( 0.442eV) + 0.1098020E-01 ( 0.299eV) + 0.1511777E-02 ( 0.041eV) + -0.1469621E-01 ( -0.400eV) + -0.1703111E-01 ( -0.463eV) + -0.3043074E-01 ( -0.828eV) + -0.6385581E-01 ( -1.738eV) + -0.6828959E-01 ( -1.858eV) + -0.7235871E-01 ( -1.969eV) + -0.9128186E-01 ( -2.484eV) + -0.9427169E-01 ( -2.565eV) + -0.9714898E-01 ( -2.644eV) + -0.1161070E+00 ( -3.159eV) + -0.1216598E+00 ( -3.311eV) + -0.1341086E+00 ( -3.649eV) + -0.1392640E+00 ( -3.790eV) + -0.1443158E+00 ( -3.927eV) + -0.1483466E+00 ( -4.037eV) + -0.1675532E+00 ( -4.559eV) + -0.1869006E+00 ( -5.086eV) + -0.2559169E+00 ( -6.964eV) + -0.2637675E+00 ( -7.178eV) + -0.5423576E+00 ( -14.758eV) + -0.5453027E+00 ( -14.839eV) + -0.5482357E+00 ( -14.918eV) + -0.5558239E+00 ( -15.125eV) + -0.6005940E+00 ( -16.343eV) + -0.6052069E+00 ( -16.469eV) + -0.6450021E+00 ( -17.552eV) + -0.6504203E+00 ( -17.699eV) + -0.6684595E+00 ( -18.190eV) + -0.6731352E+00 ( -18.317eV) + -0.7566427E+00 ( -20.589eV) + -0.7613365E+00 ( -20.717eV) + + Total PSPW energy : -0.2079175685E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1555, 0.2619 ) au +|mu| = 0.3129 au, 0.7953 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1555, 0.2619 ) au +|mu| = 0.3129 au, 0.7953 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09995 0.05643 -0.00489 ) + ( 0.07767 0.00329 -0.07699 ) + ( 0.01373 -0.07185 0.01099 ) + =================================================== + |S| = 0.17505E+00 + pressure = 0.381E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09421 + dE/db = 0.00070 + dE/dc = 0.01059 + dE/dalpha = 1.16827 + dE/dbeta = 0.08440 + dE/dgamma = -0.69853 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.559774E+01 + main loop : 0.691353E+02 + epilogue : 0.610771E-01 + total : 0.747941E+02 + cputime/step: 0.451864E+00 ( 153 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.390881E+00 0.255478E-02 + dot products : 0.198278E+02 0.129594E+00 + geodesic : 0.113253E+02 0.740215E-01 + ffm_dgemm : 0.346992E+01 0.226792E-01 + fmf_dgemm : 0.861532E+01 0.563093E-01 + m_diagonalize : 0.770628E-01 0.503679E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.100859E+01 0.659206E-02 + local pseudopotentials : 0.955796E-02 0.624703E-04 + non-local pseudopotentials : 0.225772E+02 0.147563E+00 + hartree potentials : 0.347583E-01 0.227179E-03 + ion-ion interaction : 0.302038E+01 0.197410E-01 + structure factors : 0.473052E+00 0.309184E-02 + phase factors : 0.791550E-04 0.517353E-06 + masking and packing : 0.173599E+01 0.113463E-01 + queue fft : 0.161096E+02 0.105291E+00 + queue fft (serial) : 0.847824E+01 0.554133E-01 + queue fft (message passing): 0.671644E+01 0.438983E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:30:03 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 60 -207.91756854 -3.2D-03 0.09995 0.02063 0.00053 0.00273 15707.5 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.8D-02 step=-9.8D-03 + Forcing step in negative mode 2 eval=-2.3D+00 grad= 4.4D-03 step=-9.0D-03 + Restricting large step in mode 3 eval= 3.0D-02 step= 2.6D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 8.2D-02 step= 9.3D-01 new= 3.0D-01 + Restricting large step in mode 5 eval= 1.1D-01 step=-4.6D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.39 + Restricting overall step due to uphill motion. alpha= 0.35 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:30:03 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99918616045094 48.00000000000001 8.1383954906044664E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.896 -0.637 1.781 > + a2=< -0.456 14.026 0.330 > + a3=< -1.441 0.263 14.987 > + reciprocal: b1=< 0.781 0.024 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.013 0.410 > + lattice: a= 8.120 b= 14.037 c= 15.058 + alpha= 87.478 beta= 82.888 gamma= 96.018 + omega= 1690.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3899 waves 3899 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3899 waves 3899 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54758441 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:30:08 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078911771E+03 -0.58520E-04 0.36830E-02 + 20 -0.2078913764E+03 -0.10173E-04 0.32281E-04 + 30 -0.2078914283E+03 -0.25023E-05 0.16032E-04 + 40 -0.2078914428E+03 -0.10652E-05 0.19884E-05 + 50 -0.2078914497E+03 -0.42338E-06 0.11236E-05 + 60 -0.2078914524E+03 -0.17188E-06 0.48768E-06 + 70 -0.2078914534E+03 -0.58808E-07 0.11040E-06 + 80 -0.2078914537E+03 -0.22679E-07 0.21919E-07 + 90 -0.2078914539E+03 -0.14827E-07 0.25183E-07 + 100 -0.2078914540E+03 -0.92085E-08 0.12237E-07 + 110 -0.2078914541E+03 -0.24468E-08 0.38358E-08 + 120 -0.2078914541E+03 -0.94897E-09 0.43160E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:31:52 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078914541E+03 ( -0.98996E+01/ion) + total orbital energy: -0.1704960334E+02 ( -0.35520E+00/electron) + hartree energy : 0.1160526349E+03 ( 0.24178E+01/electron) + exc-corr energy : -0.5063890623E+02 ( -0.10550E+01/electron) + ion-ion energy : -0.8965034542E+02 ( -0.42691E+01/ion) + + kinetic (planewave) : 0.1443436203E+03 ( 0.30072E+01/electron) + V_local (planewave) : -0.3254006638E+03 ( -0.67792E+01/electron) + V_nl (planewave) : -0.2597793915E+01 ( -0.54121E-01/electron) + V_Coul (planewave) : 0.2321052698E+03 ( 0.48355E+01/electron) + V_xc. (planewave) : -0.6550003581E+02 ( -0.13646E+01/electron) + Virial Coefficient : -0.1118118163E+01 + + orbital energies: + 0.1467689E+00 ( 3.994eV) + 0.1255379E+00 ( 3.416eV) + 0.1211631E+00 ( 3.297eV) + 0.1042633E+00 ( 2.837eV) + 0.1024201E+00 ( 2.787eV) + 0.9574528E-01 ( 2.605eV) + 0.9296293E-01 ( 2.530eV) + 0.8468375E-01 ( 2.304eV) + 0.7612529E-01 ( 2.071eV) + 0.7063506E-01 ( 1.922eV) + 0.5363742E-01 ( 1.460eV) + 0.4102611E-01 ( 1.116eV) + 0.3801996E-01 ( 1.035eV) + 0.3600133E-01 ( 0.980eV) + 0.1680345E-01 ( 0.457eV) + 0.1167849E-01 ( 0.318eV) + 0.2471268E-02 ( 0.067eV) + -0.1295296E-01 ( -0.352eV) + -0.1474776E-01 ( -0.401eV) + -0.2739528E-01 ( -0.745eV) + -0.6189687E-01 ( -1.684eV) + -0.6651317E-01 ( -1.810eV) + -0.7255284E-01 ( -1.974eV) + -0.9142967E-01 ( -2.488eV) + -0.9280804E-01 ( -2.525eV) + -0.9732913E-01 ( -2.648eV) + -0.1160742E+00 ( -3.159eV) + -0.1209627E+00 ( -3.292eV) + -0.1329629E+00 ( -3.618eV) + -0.1376705E+00 ( -3.746eV) + -0.1431411E+00 ( -3.895eV) + -0.1470479E+00 ( -4.001eV) + -0.1674882E+00 ( -4.558eV) + -0.1865729E+00 ( -5.077eV) + -0.2537923E+00 ( -6.906eV) + -0.2616974E+00 ( -7.121eV) + -0.5406858E+00 ( -14.713eV) + -0.5435145E+00 ( -14.790eV) + -0.5458164E+00 ( -14.853eV) + -0.5524352E+00 ( -15.033eV) + -0.6016177E+00 ( -16.371eV) + -0.6060430E+00 ( -16.491eV) + -0.6449049E+00 ( -17.549eV) + -0.6501944E+00 ( -17.693eV) + -0.6671390E+00 ( -18.154eV) + -0.6719001E+00 ( -18.283eV) + -0.7554429E+00 ( -20.557eV) + -0.7600154E+00 ( -20.681eV) + + Total PSPW energy : -0.2078914541E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0006, -0.0016, -0.0027 ) +spin down ( -0.0006, -0.0016, -0.0027 ) + total ( -0.0006, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0624, 0.1510, 0.2565 ) au +|mu| = 0.3041 au, 0.7729 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0624, 0.1510, 0.2565 ) au +|mu| = 0.3041 au, 0.7729 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553147E+01 + main loop : 0.103929E+03 + epilogue : 0.632100E-01 + total : 0.109523E+03 + cputime/step: 0.398194E+00 ( 261 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.575471E+00 0.220487E-02 + dot products : 0.324863E+02 0.124469E+00 + geodesic : 0.210939E+02 0.808196E-01 + ffm_dgemm : 0.595712E+01 0.228242E-01 + fmf_dgemm : 0.148987E+02 0.570833E-01 + m_diagonalize : 0.134661E+00 0.515942E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.171290E+01 0.656282E-02 + local pseudopotentials : 0.127602E-02 0.488895E-05 + non-local pseudopotentials : 0.352509E+02 0.135061E+00 + hartree potentials : 0.602691E-01 0.230916E-03 + ion-ion interaction : 0.355403E+01 0.136170E-01 + structure factors : 0.722749E+00 0.276915E-02 + phase factors : 0.810623E-04 0.310584E-06 + masking and packing : 0.289257E+01 0.110826E-01 + queue fft : 0.272566E+02 0.104431E+00 + queue fft (serial) : 0.143998E+02 0.551716E-01 + queue fft (message passing): 0.113096E+02 0.433319E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:31:52 2011 <<< + Line search: + step= 0.35 grad=-7.8D-02 hess= 4.4D-01 energy= -207.891454 mode=bracket + new step= 0.09 predicted energy= -207.920999 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:31:52 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99981439354848 48.00000000000001 1.8560645152376765E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.938 -0.635 1.782 > + a2=< -0.372 14.028 0.259 > + a3=< -1.441 0.187 14.990 > + reciprocal: b1=< 0.776 0.019 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.160 b= 14.035 c= 15.060 + alpha= 88.092 beta= 82.920 gamma= 95.710 + omega= 1701.3 + + density cutoff= 21.000 fft= 18x 30x 32( 3922 waves 3922 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3922 waves 3922 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55082866 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:31:58 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079077008E+03 -0.35153E-04 0.21505E-02 + 20 -0.2079078220E+03 -0.63784E-05 0.20902E-04 + 30 -0.2079078546E+03 -0.15778E-05 0.10835E-04 + 40 -0.2079078633E+03 -0.60656E-06 0.12083E-05 + 50 -0.2079078672E+03 -0.23894E-06 0.54023E-06 + 60 -0.2079078689E+03 -0.12077E-06 0.31612E-06 + 70 -0.2079078696E+03 -0.47488E-07 0.11120E-06 + 80 -0.2079078699E+03 -0.18766E-07 0.19664E-07 + 90 -0.2079078701E+03 -0.11165E-07 0.19462E-07 + 100 -0.2079078702E+03 -0.74473E-08 0.10360E-07 + 110 -0.2079078702E+03 -0.23186E-08 0.33189E-08 + 120 -0.2079078702E+03 -0.91028E-09 0.34803E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:33:45 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079078702E+03 ( -0.99004E+01/ion) + total orbital energy: -0.1714805650E+02 ( -0.35725E+00/electron) + hartree energy : 0.1165286094E+03 ( 0.24277E+01/electron) + exc-corr energy : -0.5061553013E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8908629580E+02 ( -0.42422E+01/ion) + + kinetic (planewave) : 0.1442827441E+03 ( 0.30059E+01/electron) + V_local (planewave) : -0.3264043612E+03 ( -0.68001E+01/electron) + V_nl (planewave) : -0.2613036533E+01 ( -0.54438E-01/electron) + V_Coul (planewave) : 0.2330572188E+03 ( 0.48554E+01/electron) + V_xc. (planewave) : -0.6547062160E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118850363E+01 + + orbital energies: + 0.1435914E+00 ( 3.907eV) + 0.1232188E+00 ( 3.353eV) + 0.1190774E+00 ( 3.240eV) + 0.1041905E+00 ( 2.835eV) + 0.1013352E+00 ( 2.757eV) + 0.9383040E-01 ( 2.553eV) + 0.8993959E-01 ( 2.447eV) + 0.8318369E-01 ( 2.264eV) + 0.7544820E-01 ( 2.053eV) + 0.6925401E-01 ( 1.885eV) + 0.5429724E-01 ( 1.478eV) + 0.3950429E-01 ( 1.075eV) + 0.3714329E-01 ( 1.011eV) + 0.3479280E-01 ( 0.947eV) + 0.1651576E-01 ( 0.449eV) + 0.1123316E-01 ( 0.306eV) + 0.1855964E-02 ( 0.051eV) + -0.1426196E-01 ( -0.388eV) + -0.1637131E-01 ( -0.445eV) + -0.2975425E-01 ( -0.810eV) + -0.6346391E-01 ( -1.727eV) + -0.6780806E-01 ( -1.845eV) + -0.7246310E-01 ( -1.972eV) + -0.9142378E-01 ( -2.488eV) + -0.9389816E-01 ( -2.555eV) + -0.9721463E-01 ( -2.645eV) + -0.1160840E+00 ( -3.159eV) + -0.1214743E+00 ( -3.306eV) + -0.1339744E+00 ( -3.646eV) + -0.1390405E+00 ( -3.784eV) + -0.1441661E+00 ( -3.923eV) + -0.1480587E+00 ( -4.029eV) + -0.1675495E+00 ( -4.559eV) + -0.1868517E+00 ( -5.085eV) + -0.2553599E+00 ( -6.949eV) + -0.2632995E+00 ( -7.165eV) + -0.5420113E+00 ( -14.749eV) + -0.5448915E+00 ( -14.827eV) + -0.5476582E+00 ( -14.903eV) + -0.5552310E+00 ( -15.109eV) + -0.6008637E+00 ( -16.350eV) + -0.6054254E+00 ( -16.475eV) + -0.6450071E+00 ( -17.552eV) + -0.6504204E+00 ( -17.699eV) + -0.6681820E+00 ( -18.182eV) + -0.6729158E+00 ( -18.311eV) + -0.7562962E+00 ( -20.580eV) + -0.7610196E+00 ( -20.709eV) + + Total PSPW energy : -0.2079078702E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0699, 0.1562, 0.2638 ) au +|mu| = 0.3144 au, 0.7992 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0699, 0.1562, 0.2638 ) au +|mu| = 0.3144 au, 0.7992 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549478E+01 + main loop : 0.107234E+03 + epilogue : 0.598228E-01 + total : 0.112789E+03 + cputime/step: 0.395698E+00 ( 271 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.588947E+00 0.217324E-02 + dot products : 0.332381E+02 0.122650E+00 + geodesic : 0.216927E+02 0.800469E-01 + ffm_dgemm : 0.600406E+01 0.221552E-01 + fmf_dgemm : 0.155763E+02 0.574771E-01 + m_diagonalize : 0.133493E+00 0.492595E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.177668E+01 0.655603E-02 + local pseudopotentials : 0.125694E-02 0.463817E-05 + non-local pseudopotentials : 0.368682E+02 0.136045E+00 + hartree potentials : 0.607231E-01 0.224070E-03 + ion-ion interaction : 0.353175E+01 0.130323E-01 + structure factors : 0.742575E+00 0.274013E-02 + phase factors : 0.848770E-04 0.313199E-06 + masking and packing : 0.296163E+01 0.109285E-01 + queue fft : 0.279076E+02 0.102980E+00 + queue fft (serial) : 0.148480E+02 0.547897E-01 + queue fft (message passing): 0.114051E+02 0.420852E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:33:45 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:33:45 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.351 14.028 0.241 > + a3=< -1.441 0.167 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.170 b= 14.035 c= 15.060 + alpha= 88.248 beta= 82.929 gamma= 95.631 + omega= 1703.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3930 waves 3930 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55166061 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:33:51 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079123405E+03 -0.21567E-05 0.14867E-03 + 20 -0.2079123473E+03 -0.30024E-06 0.80327E-06 + 30 -0.2079123487E+03 -0.61754E-07 0.36159E-06 + 40 -0.2079123490E+03 -0.23112E-07 0.54413E-07 + 50 -0.2079123492E+03 -0.13585E-07 0.29338E-07 + 60 -0.2079123493E+03 -0.52374E-08 0.14482E-07 + 70 -0.2079123493E+03 -0.16421E-08 0.34813E-08 + 80 -0.2079123493E+03 -0.97511E-09 0.92848E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:35:04 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079123493E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717414836E+02 ( -0.35779E+00/electron) + hartree energy : 0.1166499504E+03 ( 0.24302E+01/electron) + exc-corr energy : -0.5060965705E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8894183217E+02 ( -0.42353E+01/ion) + + kinetic (planewave) : 0.1442705779E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3266612619E+03 ( -0.68054E+01/electron) + V_nl (planewave) : -0.2620126484E+01 ( -0.54586E-01/electron) + V_Coul (planewave) : 0.2332999008E+03 ( 0.48604E+01/electron) + V_xc. (planewave) : -0.6546323868E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119041239E+01 + + orbital energies: + 0.1427770E+00 ( 3.885eV) + 0.1226609E+00 ( 3.338eV) + 0.1185648E+00 ( 3.226eV) + 0.1041713E+00 ( 2.835eV) + 0.1009864E+00 ( 2.748eV) + 0.9332174E-01 ( 2.539eV) + 0.8920592E-01 ( 2.427eV) + 0.8291779E-01 ( 2.256eV) + 0.7526596E-01 ( 2.048eV) + 0.6885478E-01 ( 1.874eV) + 0.5440328E-01 ( 1.480eV) + 0.3900096E-01 ( 1.061eV) + 0.3696980E-01 ( 1.006eV) + 0.3438377E-01 ( 0.936eV) + 0.1643800E-01 ( 0.447eV) + 0.1110034E-01 ( 0.302eV) + 0.1618960E-02 ( 0.044eV) + -0.1457715E-01 ( -0.397eV) + -0.1691640E-01 ( -0.460eV) + -0.3038244E-01 ( -0.827eV) + -0.6370216E-01 ( -1.733eV) + -0.6825067E-01 ( -1.857eV) + -0.7243239E-01 ( -1.971eV) + -0.9138160E-01 ( -2.487eV) + -0.9418419E-01 ( -2.563eV) + -0.9721047E-01 ( -2.645eV) + -0.1161085E+00 ( -3.159eV) + -0.1216638E+00 ( -3.311eV) + -0.1342183E+00 ( -3.652eV) + -0.1392817E+00 ( -3.790eV) + -0.1444181E+00 ( -3.930eV) + -0.1483521E+00 ( -4.037eV) + -0.1676707E+00 ( -4.563eV) + -0.1869987E+00 ( -5.089eV) + -0.2557358E+00 ( -6.959eV) + -0.2636167E+00 ( -7.173eV) + -0.5422117E+00 ( -14.754eV) + -0.5451665E+00 ( -14.835eV) + -0.5481383E+00 ( -14.916eV) + -0.5558279E+00 ( -15.125eV) + -0.6006472E+00 ( -16.345eV) + -0.6052503E+00 ( -16.470eV) + -0.6451802E+00 ( -17.556eV) + -0.6506292E+00 ( -17.705eV) + -0.6684984E+00 ( -18.191eV) + -0.6732086E+00 ( -18.319eV) + -0.7565597E+00 ( -20.587eV) + -0.7612962E+00 ( -20.716eV) + + Total PSPW energy : -0.2079123493E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1560, 0.2636 ) au +|mu| = 0.3144 au, 0.7990 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1560, 0.2636 ) au +|mu| = 0.3144 au, 0.7990 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.544483E+01 + main loop : 0.734642E+02 + epilogue : 0.591879E-01 + total : 0.789682E+02 + cputime/step: 0.397104E+00 ( 185 evalulations, 79 linesearches) + + +Time spent doing total step + FFTs : 0.402107E+00 0.217355E-02 + dot products : 0.227184E+02 0.122802E+00 + geodesic : 0.147803E+02 0.798933E-01 + ffm_dgemm : 0.410961E+01 0.222141E-01 + fmf_dgemm : 0.106306E+02 0.574629E-01 + m_diagonalize : 0.911136E-01 0.492506E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.121212E+01 0.655202E-02 + local pseudopotentials : 0.130081E-02 0.703141E-05 + non-local pseudopotentials : 0.253728E+02 0.137150E+00 + hartree potentials : 0.414851E-01 0.224244E-03 + ion-ion interaction : 0.235354E+01 0.127218E-01 + structure factors : 0.501932E+00 0.271315E-02 + phase factors : 0.779629E-04 0.421421E-06 + masking and packing : 0.204046E+01 0.110295E-01 + queue fft : 0.191012E+02 0.103250E+00 + queue fft (serial) : 0.101166E+02 0.546843E-01 + queue fft (message passing): 0.785805E+01 0.424759E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:35:04 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:35:04 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994288116360 48.00000000000001 5.7118836402025863E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.955 -0.634 1.782 > + a2=< -0.336 14.029 0.229 > + a3=< -1.441 0.154 14.991 > + reciprocal: b1=< 0.775 0.017 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.177 b= 14.035 c= 15.061 + alpha= 88.353 beta= 82.934 gamma= 95.579 + omega= 1705.7 + + density cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55221590 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:35:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079121422E+03 -0.14340E-05 0.70654E-04 + 20 -0.2079121481E+03 -0.33866E-06 0.83983E-06 + 30 -0.2079121501E+03 -0.11363E-06 0.40360E-06 + 40 -0.2079121508E+03 -0.55898E-07 0.10312E-06 + 50 -0.2079121511E+03 -0.16228E-07 0.44519E-07 + 60 -0.2079121512E+03 -0.52987E-08 0.18162E-07 + 70 -0.2079121512E+03 -0.12700E-08 0.25484E-08 + 80 -0.2079121512E+03 -0.94364E-09 0.31736E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:36:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079121512E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1718802180E+02 ( -0.35808E+00/electron) + hartree energy : 0.1167311603E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060550141E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884545002E+02 ( -0.42307E+01/ion) + + kinetic (planewave) : 0.1442562007E+03 ( 0.30053E+01/electron) + V_local (planewave) : -0.3268283606E+03 ( -0.68089E+01/electron) + V_nl (planewave) : -0.2620200233E+01 ( -0.54588E-01/electron) + V_Coul (planewave) : 0.2334623205E+03 ( 0.48638E+01/electron) + V_xc. (planewave) : -0.6545798226E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119149275E+01 + + orbital energies: + 0.1421524E+00 ( 3.868eV) + 0.1223438E+00 ( 3.329eV) + 0.1183495E+00 ( 3.220eV) + 0.1044728E+00 ( 2.843eV) + 0.1007205E+00 ( 2.741eV) + 0.9293064E-01 ( 2.529eV) + 0.8877249E-01 ( 2.416eV) + 0.8244852E-01 ( 2.244eV) + 0.7530128E-01 ( 2.049eV) + 0.6851528E-01 ( 1.864eV) + 0.5442809E-01 ( 1.481eV) + 0.3874576E-01 ( 1.054eV) + 0.3668535E-01 ( 0.998eV) + 0.3412649E-01 ( 0.929eV) + 0.1620324E-01 ( 0.441eV) + 0.1100352E-01 ( 0.299eV) + 0.1492432E-02 ( 0.041eV) + -0.1475773E-01 ( -0.402eV) + -0.1714961E-01 ( -0.467eV) + -0.3053601E-01 ( -0.831eV) + -0.6412532E-01 ( -1.745eV) + -0.6839141E-01 ( -1.861eV) + -0.7237134E-01 ( -1.969eV) + -0.9123334E-01 ( -2.483eV) + -0.9446678E-01 ( -2.571eV) + -0.9705670E-01 ( -2.641eV) + -0.1160684E+00 ( -3.158eV) + -0.1216533E+00 ( -3.310eV) + -0.1341235E+00 ( -3.650eV) + -0.1392910E+00 ( -3.790eV) + -0.1443249E+00 ( -3.927eV) + -0.1483660E+00 ( -4.037eV) + -0.1675614E+00 ( -4.560eV) + -0.1869204E+00 ( -5.086eV) + -0.2561131E+00 ( -6.969eV) + -0.2639296E+00 ( -7.182eV) + -0.5425928E+00 ( -14.765eV) + -0.5455454E+00 ( -14.845eV) + -0.5484599E+00 ( -14.924eV) + -0.5560215E+00 ( -15.130eV) + -0.6006808E+00 ( -16.345eV) + -0.6053077E+00 ( -16.471eV) + -0.6449704E+00 ( -17.551eV) + -0.6503853E+00 ( -17.698eV) + -0.6686239E+00 ( -18.194eV) + -0.6733001E+00 ( -18.322eV) + -0.7568342E+00 ( -20.595eV) + -0.7615413E+00 ( -20.723eV) + + Total PSPW energy : -0.2079121512E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0727, 0.1561, 0.2630 ) au +|mu| = 0.3144 au, 0.7990 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0727, 0.1561, 0.2630 ) au +|mu| = 0.3144 au, 0.7990 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.550135E+01 + main loop : 0.656062E+02 + epilogue : 0.587480E-01 + total : 0.711663E+02 + cputime/step: 0.392852E+00 ( 167 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.365574E+00 0.218906E-02 + dot products : 0.200112E+02 0.119828E+00 + geodesic : 0.125687E+02 0.752614E-01 + ffm_dgemm : 0.373134E+01 0.223434E-01 + fmf_dgemm : 0.966149E+01 0.578532E-01 + m_diagonalize : 0.830457E-01 0.497280E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.109492E+01 0.655640E-02 + local pseudopotentials : 0.120401E-02 0.720966E-05 + non-local pseudopotentials : 0.228404E+02 0.136769E+00 + hartree potentials : 0.377443E-01 0.226014E-03 + ion-ion interaction : 0.235332E+01 0.140917E-01 + structure factors : 0.472334E+00 0.282835E-02 + phase factors : 0.779629E-04 0.466844E-06 + masking and packing : 0.182769E+01 0.109443E-01 + queue fft : 0.171197E+02 0.102513E+00 + queue fft (serial) : 0.914079E+01 0.547352E-01 + queue fft (message passing): 0.699287E+01 0.418735E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:36:15 2011 <<< +warning: line search wanted E= -207.920999 found E= -207.907870 Giving up search, set alpha= 0.01 + + -------- + Step 61 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35604395 6.94267520 4.91787377 + 2 Si 14.0000 4.80531405 6.61550329 12.09256481 + 3 Si 14.0000 1.24512449 11.61768792 5.00058178 + 4 Si 14.0000 4.91623351 1.94049056 12.00985680 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24530589 11.53676381 16.07915820 + 7 Mg 12.0000 3.91605211 2.02141467 0.93128038 + 8 O 8.0000 1.12362830 11.59834502 2.31628034 + 9 O 8.0000 5.03772971 1.95983346 14.69415824 + 10 O 8.0000 5.14708350 8.93918791 3.08874838 + 11 O 8.0000 1.01427451 4.61899057 13.92169020 + 12 O 8.0000 1.23056731 6.92477702 2.23500249 + 13 O 8.0000 4.93079070 6.63340146 14.77543609 + 14 O 8.0000 -0.66597544 13.07252536 5.47474697 + 15 O 8.0000 6.82733345 0.48565312 11.53569161 + 16 O 8.0000 3.31567806 12.50591617 6.38144878 + 17 O 8.0000 2.84567994 1.05226231 10.62898980 + 18 O 8.0000 1.19627828 9.30067366 5.81498602 + 19 O 8.0000 4.96507972 4.25750482 11.19545256 + 20 H 1.0000 5.19112595 8.96248019 4.48347588 + 21 H 1.0000 0.97023206 4.59569829 12.52696270 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.238 > + a3=< -1.441 0.164 14.991 > + a= 8.172 b= 14.035 c= 15.061 + alpha= 88.275 beta= 82.930 gamma= 95.618 + omega= 1704.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:36:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99993190119910 48.00000000000001 6.8098800902305356E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.347 14.028 0.238 > + a3=< -1.441 0.164 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.061 + alpha= 88.275 beta= 82.930 gamma= 95.618 + omega= 1704.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3933 waves 3933 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55179938 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:36:21 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079145061E+03 -0.90677E-06 0.39321E-04 + 20 -0.2079145099E+03 -0.20465E-06 0.57386E-06 + 30 -0.2079145110E+03 -0.60770E-07 0.24687E-06 + 40 -0.2079145114E+03 -0.27381E-07 0.59953E-07 + 50 -0.2079145115E+03 -0.92065E-08 0.19423E-07 + 60 -0.2079145116E+03 -0.41988E-08 0.13973E-07 + 70 -0.2079145116E+03 -0.12099E-08 0.25070E-08 + 80 -0.2079145116E+03 -0.92420E-09 0.36222E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:37:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079145116E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1717726109E+02 ( -0.35786E+00/electron) + hartree energy : 0.1166729617E+03 ( 0.24307E+01/electron) + exc-corr energy : -0.5060905259E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8891774212E+02 ( -0.42342E+01/ion) + + kinetic (planewave) : 0.1442734295E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267096446E+03 ( -0.68065E+01/electron) + V_nl (planewave) : -0.2624463549E+01 ( -0.54676E-01/electron) + V_Coul (planewave) : 0.2333459234E+03 ( 0.48614E+01/electron) + V_xc. (planewave) : -0.6546250591E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119060461E+01 + + orbital energies: + 0.1426145E+00 ( 3.881eV) + 0.1225197E+00 ( 3.334eV) + 0.1184662E+00 ( 3.224eV) + 0.1041354E+00 ( 2.834eV) + 0.1009380E+00 ( 2.747eV) + 0.9326219E-01 ( 2.538eV) + 0.8910252E-01 ( 2.425eV) + 0.8284150E-01 ( 2.254eV) + 0.7520406E-01 ( 2.046eV) + 0.6870070E-01 ( 1.869eV) + 0.5440421E-01 ( 1.480eV) + 0.3894526E-01 ( 1.060eV) + 0.3692163E-01 ( 1.005eV) + 0.3427549E-01 ( 0.933eV) + 0.1634647E-01 ( 0.445eV) + 0.1105862E-01 ( 0.301eV) + 0.1602551E-02 ( 0.044eV) + -0.1463649E-01 ( -0.398eV) + -0.1695216E-01 ( -0.461eV) + -0.3041306E-01 ( -0.828eV) + -0.6375556E-01 ( -1.735eV) + -0.6830340E-01 ( -1.859eV) + -0.7238670E-01 ( -1.970eV) + -0.9133928E-01 ( -2.485eV) + -0.9420874E-01 ( -2.564eV) + -0.9718868E-01 ( -2.645eV) + -0.1160915E+00 ( -3.159eV) + -0.1216463E+00 ( -3.310eV) + -0.1341912E+00 ( -3.652eV) + -0.1392821E+00 ( -3.790eV) + -0.1443865E+00 ( -3.929eV) + -0.1483655E+00 ( -4.037eV) + -0.1676186E+00 ( -4.561eV) + -0.1869525E+00 ( -5.087eV) + -0.2558748E+00 ( -6.963eV) + -0.2637223E+00 ( -7.176eV) + -0.5422835E+00 ( -14.756eV) + -0.5452333E+00 ( -14.837eV) + -0.5481880E+00 ( -14.917eV) + -0.5558382E+00 ( -15.125eV) + -0.6006225E+00 ( -16.344eV) + -0.6052305E+00 ( -16.469eV) + -0.6451383E+00 ( -17.555eV) + -0.6505732E+00 ( -17.703eV) + -0.6684806E+00 ( -18.190eV) + -0.6731713E+00 ( -18.318eV) + -0.7565916E+00 ( -20.588eV) + -0.7613030E+00 ( -20.716eV) + + Total PSPW energy : -0.2079145116E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0711, 0.1556, 0.2626 ) au +|mu| = 0.3134 au, 0.7965 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0711, 0.1556, 0.2626 ) au +|mu| = 0.3134 au, 0.7965 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09933 0.05661 -0.00484 ) + ( 0.07811 0.00401 -0.07684 ) + ( 0.01366 -0.07163 0.01074 ) + =================================================== + |S| = 0.17478E+00 + pressure = 0.380E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.110E+08 atm + + + dE/da = 0.09355 + dE/db = 0.00140 + dE/dc = 0.01032 + dE/dalpha = 1.16601 + dE/dbeta = 0.08410 + dE/dgamma = -0.70161 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.551376E+01 + main loop : 0.737520E+02 + epilogue : 0.583439E-01 + total : 0.793241E+02 + cputime/step: 0.444289E+00 ( 166 evalulations, 72 linesearches) + + +Time spent doing total step + FFTs : 0.415642E+00 0.250387E-02 + dot products : 0.212062E+02 0.127748E+00 + geodesic : 0.123383E+02 0.743270E-01 + ffm_dgemm : 0.374966E+01 0.225883E-01 + fmf_dgemm : 0.945895E+01 0.569816E-01 + m_diagonalize : 0.825665E-01 0.497389E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108776E+01 0.655276E-02 + local pseudopotentials : 0.959563E-02 0.578050E-04 + non-local pseudopotentials : 0.241317E+02 0.145372E+00 + hartree potentials : 0.377760E-01 0.227566E-03 + ion-ion interaction : 0.329557E+01 0.198528E-01 + structure factors : 0.517715E+00 0.311877E-02 + phase factors : 0.760555E-04 0.458166E-06 + masking and packing : 0.182579E+01 0.109988E-01 + queue fft : 0.171450E+02 0.103283E+00 + queue fft (serial) : 0.911823E+01 0.549291E-01 + queue fft (message passing): 0.705133E+01 0.424779E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:37:35 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 61 -207.91451162 3.1D-03 0.09933 0.02060 0.00070 0.00357 16159.3 + ok + + Taking step in negative mode 1 eval=-8.0D+00 grad= 7.8D-02 step=-9.7D-03 + Forcing step in negative mode 2 eval=-2.0D+00 grad= 5.0D-03 step=-9.0D-03 + Restricting large step in mode 3 eval= 4.2D-02 step= 1.8D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 9.8D-02 step= 9.4D-01 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.55 + Restricting overall step due to uphill motion. alpha= 0.27 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:37:35 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99934962716843 48.00000000000001 6.5037283157209913E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.906 -0.637 1.781 > + a2=< -0.390 14.026 0.310 > + a3=< -1.441 0.246 14.988 > + reciprocal: b1=< 0.780 0.020 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.093 -0.012 0.410 > + lattice: a= 8.129 b= 14.035 c= 15.059 + alpha= 87.652 beta= 82.895 gamma= 95.765 + omega= 1693.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3902 waves 3902 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3902 waves 3902 per task) + ewald summation: cut radius= 2.59 and 8 + madelung= 1.54818415 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:37:40 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078907662E+03 -0.28892E-04 0.18458E-02 + 20 -0.2078908739E+03 -0.58524E-05 0.21586E-04 + 30 -0.2078909017E+03 -0.13022E-05 0.85261E-05 + 40 -0.2078909100E+03 -0.64995E-06 0.12013E-05 + 50 -0.2078909142E+03 -0.25113E-06 0.68469E-06 + 60 -0.2078909157E+03 -0.87188E-07 0.26081E-06 + 70 -0.2078909162E+03 -0.29122E-07 0.55470E-07 + 80 -0.2078909163E+03 -0.12433E-07 0.10545E-07 + 90 -0.2078909164E+03 -0.82732E-08 0.13156E-07 + 100 -0.2078909165E+03 -0.52696E-08 0.68717E-08 + 110 -0.2078909165E+03 -0.14140E-08 0.21221E-08 + 120 -0.2078909166E+03 -0.86096E-09 0.84970E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:39:24 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078909166E+03 ( -0.98996E+01/ion) + total orbital energy: -0.1708443652E+02 ( -0.35593E+00/electron) + hartree energy : 0.1162170226E+03 ( 0.24212E+01/electron) + exc-corr energy : -0.5063345025E+02 ( -0.10549E+01/electron) + ion-ion energy : -0.8944908119E+02 ( -0.42595E+01/ion) + + kinetic (planewave) : 0.1443252036E+03 ( 0.30068E+01/electron) + V_local (planewave) : -0.3257574332E+03 ( -0.67866E+01/electron) + V_nl (planewave) : -0.2593178120E+01 ( -0.54025E-01/electron) + V_Coul (planewave) : 0.2324340453E+03 ( 0.48424E+01/electron) + V_xc. (planewave) : -0.6549307405E+02 ( -0.13644E+01/electron) + Virial Coefficient : -0.1118374588E+01 + + orbital energies: + 0.1459678E+00 ( 3.972eV) + 0.1248092E+00 ( 3.396eV) + 0.1203819E+00 ( 3.276eV) + 0.1041055E+00 ( 2.833eV) + 0.1019081E+00 ( 2.773eV) + 0.9494450E-01 ( 2.584eV) + 0.9206431E-01 ( 2.505eV) + 0.8412442E-01 ( 2.289eV) + 0.7579345E-01 ( 2.062eV) + 0.7019935E-01 ( 1.910eV) + 0.5367331E-01 ( 1.461eV) + 0.4071152E-01 ( 1.108eV) + 0.3757415E-01 ( 1.022eV) + 0.3560009E-01 ( 0.969eV) + 0.1685344E-01 ( 0.459eV) + 0.1159092E-01 ( 0.315eV) + 0.2321014E-02 ( 0.063eV) + -0.1328056E-01 ( -0.361eV) + -0.1513351E-01 ( -0.412eV) + -0.2827073E-01 ( -0.769eV) + -0.6215749E-01 ( -1.691eV) + -0.6701163E-01 ( -1.823eV) + -0.7263536E-01 ( -1.977eV) + -0.9156980E-01 ( -2.492eV) + -0.9305431E-01 ( -2.532eV) + -0.9742856E-01 ( -2.651eV) + -0.1161263E+00 ( -3.160eV) + -0.1211559E+00 ( -3.297eV) + -0.1333777E+00 ( -3.629eV) + -0.1381793E+00 ( -3.760eV) + -0.1436085E+00 ( -3.908eV) + -0.1474021E+00 ( -4.011eV) + -0.1675079E+00 ( -4.558eV) + -0.1866511E+00 ( -5.079eV) + -0.2542570E+00 ( -6.919eV) + -0.2621796E+00 ( -7.134eV) + -0.5412276E+00 ( -14.728eV) + -0.5440047E+00 ( -14.803eV) + -0.5463769E+00 ( -14.868eV) + -0.5534763E+00 ( -15.061eV) + -0.6015351E+00 ( -16.369eV) + -0.6060117E+00 ( -16.491eV) + -0.6450157E+00 ( -17.552eV) + -0.6504119E+00 ( -17.699eV) + -0.6674467E+00 ( -18.162eV) + -0.6722442E+00 ( -18.293eV) + -0.7557022E+00 ( -20.564eV) + -0.7604009E+00 ( -20.692eV) + + Total PSPW energy : -0.2078909166E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0646, 0.1543, 0.2628 ) au +|mu| = 0.3116 au, 0.7919 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0646, 0.1543, 0.2628 ) au +|mu| = 0.3116 au, 0.7919 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552363E+01 + main loop : 0.103687E+03 + epilogue : 0.592360E-01 + total : 0.109270E+03 + cputime/step: 0.397268E+00 ( 261 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.569439E+00 0.218176E-02 + dot products : 0.320734E+02 0.122887E+00 + geodesic : 0.208972E+02 0.800658E-01 + ffm_dgemm : 0.583681E+01 0.223633E-01 + fmf_dgemm : 0.150604E+02 0.577027E-01 + m_diagonalize : 0.130146E+00 0.498644E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.171042E+01 0.655334E-02 + local pseudopotentials : 0.119686E-02 0.458568E-05 + non-local pseudopotentials : 0.355569E+02 0.136233E+00 + hartree potentials : 0.595305E-01 0.228086E-03 + ion-ion interaction : 0.353142E+01 0.135303E-01 + structure factors : 0.722808E+00 0.276938E-02 + phase factors : 0.829697E-04 0.317891E-06 + masking and packing : 0.283818E+01 0.108742E-01 + queue fft : 0.268237E+02 0.102773E+00 + queue fft (serial) : 0.142801E+02 0.547129E-01 + queue fft (message passing): 0.109953E+02 0.421277E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:39:24 2011 <<< + Line search: + step= 0.27 grad=-6.8D-02 hess= 5.6D-01 energy= -207.890917 mode=bracket + new step= 0.06 predicted energy= -207.916557 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:39:24 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99990753286689 48.00000000000001 9.2467133114837452E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.940 -0.634 1.782 > + a2=< -0.357 14.028 0.254 > + a3=< -1.441 0.182 14.990 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.162 b= 14.035 c= 15.060 + alpha= 88.137 beta= 82.922 gamma= 95.651 + omega= 1702.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55100281 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:39:29 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079140811E+03 -0.19593E-04 0.12316E-02 + 20 -0.2079141568E+03 -0.42863E-05 0.16650E-04 + 30 -0.2079141769E+03 -0.93393E-06 0.67844E-05 + 40 -0.2079141828E+03 -0.46987E-06 0.92036E-06 + 50 -0.2079141859E+03 -0.18898E-06 0.48468E-06 + 60 -0.2079141871E+03 -0.74838E-07 0.22712E-06 + 70 -0.2079141876E+03 -0.26939E-07 0.61869E-07 + 80 -0.2079141877E+03 -0.11021E-07 0.99345E-08 + 90 -0.2079141878E+03 -0.67862E-08 0.10961E-07 + 100 -0.2079141879E+03 -0.49603E-08 0.66840E-08 + 110 -0.2079141879E+03 -0.16246E-08 0.24818E-08 + 120 -0.2079141879E+03 -0.97141E-09 0.87841E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:41:14 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079141879E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1715416557E+02 ( -0.35738E+00/electron) + hartree energy : 0.1165802893E+03 ( 0.24288E+01/electron) + exc-corr energy : -0.5061568522E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8903495514E+02 ( -0.42398E+01/ion) + + kinetic (planewave) : 0.1442978538E+03 ( 0.30062E+01/electron) + V_local (planewave) : -0.3265172080E+03 ( -0.68024E+01/electron) + V_nl (planewave) : -0.2624482657E+01 ( -0.54677E-01/electron) + V_Coul (planewave) : 0.2331605786E+03 ( 0.48575E+01/electron) + V_xc. (planewave) : -0.6547090732E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118880254E+01 + + orbital energies: + 0.1432821E+00 ( 3.899eV) + 0.1230556E+00 ( 3.349eV) + 0.1189415E+00 ( 3.237eV) + 0.1042065E+00 ( 2.836eV) + 0.1011556E+00 ( 2.753eV) + 0.9363235E-01 ( 2.548eV) + 0.8966229E-01 ( 2.440eV) + 0.8312246E-01 ( 2.262eV) + 0.7538307E-01 ( 2.051eV) + 0.6911207E-01 ( 1.881eV) + 0.5433782E-01 ( 1.479eV) + 0.3932567E-01 ( 1.070eV) + 0.3705845E-01 ( 1.008eV) + 0.3467708E-01 ( 0.944eV) + 0.1651342E-01 ( 0.449eV) + 0.1118971E-01 ( 0.304eV) + 0.1798389E-02 ( 0.049eV) + -0.1433576E-01 ( -0.390eV) + -0.1650213E-01 ( -0.449eV) + -0.2990031E-01 ( -0.814eV) + -0.6351484E-01 ( -1.728eV) + -0.6799517E-01 ( -1.850eV) + -0.7250971E-01 ( -1.973eV) + -0.9137656E-01 ( -2.487eV) + -0.9394311E-01 ( -2.556eV) + -0.9720008E-01 ( -2.645eV) + -0.1160646E+00 ( -3.158eV) + -0.1215108E+00 ( -3.307eV) + -0.1339999E+00 ( -3.646eV) + -0.1390563E+00 ( -3.784eV) + -0.1441702E+00 ( -3.923eV) + -0.1481725E+00 ( -4.032eV) + -0.1675836E+00 ( -4.560eV) + -0.1868928E+00 ( -5.086eV) + -0.2555643E+00 ( -6.954eV) + -0.2634787E+00 ( -7.170eV) + -0.5419988E+00 ( -14.749eV) + -0.5448870E+00 ( -14.827eV) + -0.5477017E+00 ( -14.904eV) + -0.5552746E+00 ( -15.110eV) + -0.6007595E+00 ( -16.348eV) + -0.6053285E+00 ( -16.472eV) + -0.6448994E+00 ( -17.549eV) + -0.6503204E+00 ( -17.696eV) + -0.6682312E+00 ( -18.184eV) + -0.6729471E+00 ( -18.312eV) + -0.7563498E+00 ( -20.581eV) + -0.7610677E+00 ( -20.710eV) + + Total PSPW energy : -0.2079141879E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0705, 0.1564, 0.2632 ) au +|mu| = 0.3142 au, 0.7986 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0705, 0.1564, 0.2632 ) au +|mu| = 0.3142 au, 0.7986 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.549438E+01 + main loop : 0.105061E+03 + epilogue : 0.588250E-01 + total : 0.110614E+03 + cputime/step: 0.394967E+00 ( 266 evalulations, 113 linesearches) + + +Time spent doing total step + FFTs : 0.581724E+00 0.218693E-02 + dot products : 0.330370E+02 0.124199E+00 + geodesic : 0.210110E+02 0.789886E-01 + ffm_dgemm : 0.583412E+01 0.219328E-01 + fmf_dgemm : 0.148537E+02 0.558411E-01 + m_diagonalize : 0.132735E+00 0.499005E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174621E+01 0.656471E-02 + local pseudopotentials : 0.126410E-02 0.475224E-05 + non-local pseudopotentials : 0.361930E+02 0.136064E+00 + hartree potentials : 0.609846E-01 0.229265E-03 + ion-ion interaction : 0.354332E+01 0.133208E-01 + structure factors : 0.736787E+00 0.276987E-02 + phase factors : 0.789165E-04 0.296679E-06 + masking and packing : 0.290974E+01 0.109389E-01 + queue fft : 0.276028E+02 0.103770E+00 + queue fft (serial) : 0.146953E+02 0.552456E-01 + queue fft (message passing): 0.112777E+02 0.423975E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:41:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:41:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998578439274 48.00000000000001 1.4215607258449836E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.947 -0.634 1.782 > + a2=< -0.350 14.028 0.242 > + a3=< -1.441 0.168 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.169 b= 14.035 c= 15.060 + alpha= 88.240 beta= 82.928 gamma= 95.626 + omega= 1703.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55160022 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:41:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079106709E+03 -0.72038E-06 0.51127E-04 + 20 -0.2079106732E+03 -0.10293E-06 0.24386E-06 + 30 -0.2079106737E+03 -0.20935E-07 0.86785E-07 + 40 -0.2079106738E+03 -0.59157E-08 0.12176E-07 + 50 -0.2079106738E+03 -0.27642E-08 0.42860E-08 + 60 -0.2079106738E+03 -0.19352E-08 0.42326E-08 + 70 -0.2079106739E+03 -0.83578E-09 0.18407E-08 + 80 -0.2079106739E+03 -0.77235E-09 0.98250E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:42:26 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079106739E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1717175573E+02 ( -0.35774E+00/electron) + hartree energy : 0.1166454915E+03 ( 0.24301E+01/electron) + exc-corr energy : -0.5060989089E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8894705521E+02 ( -0.42356E+01/ion) + + kinetic (planewave) : 0.1442685959E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3266500585E+03 ( -0.68052E+01/electron) + V_nl (planewave) : -0.2617756539E+01 ( -0.54537E-01/electron) + V_Coul (planewave) : 0.2332909829E+03 ( 0.48602E+01/electron) + V_xc. (planewave) : -0.6546351944E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119026290E+01 + + orbital energies: + 0.1428244E+00 ( 3.886eV) + 0.1226990E+00 ( 3.339eV) + 0.1186130E+00 ( 3.228eV) + 0.1041826E+00 ( 2.835eV) + 0.1010188E+00 ( 2.749eV) + 0.9336051E-01 ( 2.540eV) + 0.8924633E-01 ( 2.429eV) + 0.8293241E-01 ( 2.257eV) + 0.7529241E-01 ( 2.049eV) + 0.6887217E-01 ( 1.874eV) + 0.5441598E-01 ( 1.481eV) + 0.3903505E-01 ( 1.062eV) + 0.3697136E-01 ( 1.006eV) + 0.3439102E-01 ( 0.936eV) + 0.1644386E-01 ( 0.447eV) + 0.1112496E-01 ( 0.303eV) + 0.1641123E-02 ( 0.045eV) + -0.1453263E-01 ( -0.395eV) + -0.1684570E-01 ( -0.458eV) + -0.3032109E-01 ( -0.825eV) + -0.6364318E-01 ( -1.732eV) + -0.6818571E-01 ( -1.855eV) + -0.7240310E-01 ( -1.970eV) + -0.9136130E-01 ( -2.486eV) + -0.9410450E-01 ( -2.561eV) + -0.9719152E-01 ( -2.645eV) + -0.1160940E+00 ( -3.159eV) + -0.1216363E+00 ( -3.310eV) + -0.1342188E+00 ( -3.652eV) + -0.1392869E+00 ( -3.790eV) + -0.1444192E+00 ( -3.930eV) + -0.1483561E+00 ( -4.037eV) + -0.1676159E+00 ( -4.561eV) + -0.1869589E+00 ( -5.087eV) + -0.2557326E+00 ( -6.959eV) + -0.2636098E+00 ( -7.173eV) + -0.5421859E+00 ( -14.754eV) + -0.5451464E+00 ( -14.834eV) + -0.5481356E+00 ( -14.916eV) + -0.5558316E+00 ( -15.125eV) + -0.6006449E+00 ( -16.345eV) + -0.6052454E+00 ( -16.470eV) + -0.6451258E+00 ( -17.555eV) + -0.6505722E+00 ( -17.703eV) + -0.6684810E+00 ( -18.190eV) + -0.6731942E+00 ( -18.319eV) + -0.7565630E+00 ( -20.587eV) + -0.7612997E+00 ( -20.716eV) + + Total PSPW energy : -0.2079106739E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1560, 0.2638 ) au +|mu| = 0.3145 au, 0.7994 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1560, 0.2638 ) au +|mu| = 0.3145 au, 0.7994 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553795E+01 + main loop : 0.665144E+02 + epilogue : 0.593731E-01 + total : 0.721117E+02 + cputime/step: 0.393576E+00 ( 169 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.372921E+00 0.220663E-02 + dot products : 0.206311E+02 0.122077E+00 + geodesic : 0.125246E+02 0.741098E-01 + ffm_dgemm : 0.371548E+01 0.219851E-01 + fmf_dgemm : 0.937490E+01 0.554728E-01 + m_diagonalize : 0.832837E-01 0.492803E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111299E+01 0.658571E-02 + local pseudopotentials : 0.128603E-02 0.760964E-05 + non-local pseudopotentials : 0.232612E+02 0.137640E+00 + hartree potentials : 0.387642E-01 0.229374E-03 + ion-ion interaction : 0.237220E+01 0.140367E-01 + structure factors : 0.482493E+00 0.285499E-02 + phase factors : 0.829697E-04 0.490945E-06 + masking and packing : 0.186259E+01 0.110213E-01 + queue fft : 0.176511E+02 0.104444E+00 + queue fft (serial) : 0.936840E+01 0.554343E-01 + queue fft (message passing): 0.724677E+01 0.428803E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:42:27 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:42:27 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.345 14.029 0.234 > + a3=< -1.441 0.159 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.309 beta= 82.932 gamma= 95.610 + omega= 1704.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55199856 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:42:32 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079173967E+03 -0.53690E-06 0.32977E-04 + 20 -0.2079173990E+03 -0.14502E-06 0.28201E-06 + 30 -0.2079173999E+03 -0.51507E-07 0.12477E-06 + 40 -0.2079174002E+03 -0.23639E-07 0.35704E-07 + 50 -0.2079174004E+03 -0.69829E-08 0.22757E-07 + 60 -0.2079174004E+03 -0.18046E-08 0.56261E-08 + 70 -0.2079174004E+03 -0.90077E-09 0.28521E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:43:32 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174004E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718075145E+02 ( -0.35793E+00/electron) + hartree energy : 0.1167015311E+03 ( 0.24313E+01/electron) + exc-corr energy : -0.5060830965E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888842246E+02 ( -0.42328E+01/ion) + + kinetic (planewave) : 0.1442756541E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267694153E+03 ( -0.68077E+01/electron) + V_nl (planewave) : -0.2628438208E+01 ( -0.54759E-01/electron) + V_Coul (planewave) : 0.2334030621E+03 ( 0.48626E+01/electron) + V_xc. (planewave) : -0.6546161422E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119082818E+01 + + orbital energies: + 0.1423964E+00 ( 3.875eV) + 0.1225069E+00 ( 3.334eV) + 0.1184855E+00 ( 3.224eV) + 0.1041995E+00 ( 2.835eV) + 0.1008911E+00 ( 2.745eV) + 0.9304854E-01 ( 2.532eV) + 0.8896446E-01 ( 2.421eV) + 0.8269859E-01 ( 2.250eV) + 0.7523759E-01 ( 2.047eV) + 0.6857745E-01 ( 1.866eV) + 0.5433274E-01 ( 1.478eV) + 0.3879347E-01 ( 1.056eV) + 0.3678892E-01 ( 1.001eV) + 0.3424055E-01 ( 0.932eV) + 0.1623421E-01 ( 0.442eV) + 0.1096904E-01 ( 0.298eV) + 0.1501618E-02 ( 0.041eV) + -0.1471501E-01 ( -0.400eV) + -0.1705424E-01 ( -0.464eV) + -0.3045172E-01 ( -0.829eV) + -0.6387209E-01 ( -1.738eV) + -0.6830017E-01 ( -1.859eV) + -0.7235397E-01 ( -1.969eV) + -0.9128137E-01 ( -2.484eV) + -0.9429041E-01 ( -2.566eV) + -0.9714693E-01 ( -2.644eV) + -0.1161161E+00 ( -3.160eV) + -0.1216739E+00 ( -3.311eV) + -0.1341171E+00 ( -3.650eV) + -0.1392699E+00 ( -3.790eV) + -0.1443278E+00 ( -3.927eV) + -0.1483546E+00 ( -4.037eV) + -0.1675543E+00 ( -4.559eV) + -0.1869037E+00 ( -5.086eV) + -0.2559393E+00 ( -6.965eV) + -0.2637880E+00 ( -7.178eV) + -0.5423846E+00 ( -14.759eV) + -0.5453313E+00 ( -14.839eV) + -0.5482663E+00 ( -14.919eV) + -0.5558535E+00 ( -15.126eV) + -0.6005932E+00 ( -16.343eV) + -0.6052077E+00 ( -16.469eV) + -0.6450137E+00 ( -17.552eV) + -0.6504357E+00 ( -17.699eV) + -0.6684791E+00 ( -18.190eV) + -0.6731534E+00 ( -18.318eV) + -0.7566593E+00 ( -20.590eV) + -0.7613540E+00 ( -20.718eV) + + Total PSPW energy : -0.2079174004E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1554, 0.2619 ) au +|mu| = 0.3128 au, 0.7951 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1554, 0.2619 ) au +|mu| = 0.3128 au, 0.7951 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.547967E+01 + main loop : 0.596878E+02 + epilogue : 0.616038E-01 + total : 0.652291E+02 + cputime/step: 0.397919E+00 ( 150 evalulations, 65 linesearches) + + +Time spent doing total step + FFTs : 0.331542E+00 0.221028E-02 + dot products : 0.184564E+02 0.123042E+00 + geodesic : 0.112190E+02 0.747935E-01 + ffm_dgemm : 0.346634E+01 0.231089E-01 + fmf_dgemm : 0.847829E+01 0.565219E-01 + m_diagonalize : 0.760989E-01 0.507326E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.987417E+00 0.658278E-02 + local pseudopotentials : 0.126290E-02 0.841935E-05 + non-local pseudopotentials : 0.208037E+02 0.138691E+00 + hartree potentials : 0.340521E-01 0.227014E-03 + ion-ion interaction : 0.207455E+01 0.138303E-01 + structure factors : 0.427034E+00 0.284690E-02 + phase factors : 0.798702E-04 0.532468E-06 + masking and packing : 0.168412E+01 0.112275E-01 + queue fft : 0.158002E+02 0.105334E+00 + queue fft (serial) : 0.831449E+01 0.554299E-01 + queue fft (message passing): 0.658513E+01 0.439008E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:43:32 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:43:32 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99994181483442 47.99999999999999 5.8185165578095166E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.957 -0.633 1.782 > + a2=< -0.340 14.029 0.226 > + a3=< -1.441 0.150 14.991 > + reciprocal: b1=< 0.774 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.179 b= 14.035 c= 15.061 + alpha= 88.377 beta= 82.936 gamma= 95.594 + omega= 1706.1 + + density cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55239694 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:43:37 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079151217E+03 -0.72046E-06 0.27051E-04 + 20 -0.2079151248E+03 -0.16809E-06 0.68055E-06 + 30 -0.2079151256E+03 -0.38402E-07 0.20737E-06 + 40 -0.2079151258E+03 -0.15136E-07 0.41485E-07 + 50 -0.2079151259E+03 -0.54838E-08 0.10943E-07 + 60 -0.2079151260E+03 -0.24331E-08 0.69202E-08 + 70 -0.2079151260E+03 -0.90465E-09 0.27666E-08 + 80 -0.2079151260E+03 -0.79885E-09 0.13179E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:44:43 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079151260E+03 ( -0.99007E+01/ion) + total orbital energy: -0.1719038656E+02 ( -0.35813E+00/electron) + hartree energy : 0.1167472971E+03 ( 0.24322E+01/electron) + exc-corr energy : -0.5060470767E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8882976344E+02 ( -0.42300E+01/ion) + + kinetic (planewave) : 0.1442587031E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3268616515E+03 ( -0.68096E+01/electron) + V_nl (planewave) : -0.2625003599E+01 ( -0.54688E-01/electron) + V_Coul (planewave) : 0.2334945942E+03 ( 0.48645E+01/electron) + V_xc. (planewave) : -0.6545702879E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119163601E+01 + + orbital energies: + 0.1419722E+00 ( 3.863eV) + 0.1223773E+00 ( 3.330eV) + 0.1183641E+00 ( 3.221eV) + 0.1043855E+00 ( 2.840eV) + 0.1007412E+00 ( 2.741eV) + 0.9289068E-01 ( 2.528eV) + 0.8863981E-01 ( 2.412eV) + 0.8239499E-01 ( 2.242eV) + 0.7527452E-01 ( 2.048eV) + 0.6844799E-01 ( 1.863eV) + 0.5458893E-01 ( 1.485eV) + 0.3869771E-01 ( 1.053eV) + 0.3668332E-01 ( 0.998eV) + 0.3408056E-01 ( 0.927eV) + 0.1614114E-01 ( 0.439eV) + 0.1098685E-01 ( 0.299eV) + 0.1502524E-02 ( 0.041eV) + -0.1475919E-01 ( -0.402eV) + -0.1721860E-01 ( -0.469eV) + -0.3056147E-01 ( -0.832eV) + -0.6422372E-01 ( -1.748eV) + -0.6847969E-01 ( -1.863eV) + -0.7241598E-01 ( -1.971eV) + -0.9123170E-01 ( -2.483eV) + -0.9452898E-01 ( -2.572eV) + -0.9716627E-01 ( -2.644eV) + -0.1160526E+00 ( -3.158eV) + -0.1216118E+00 ( -3.309eV) + -0.1341549E+00 ( -3.651eV) + -0.1394172E+00 ( -3.794eV) + -0.1443559E+00 ( -3.928eV) + -0.1484794E+00 ( -4.040eV) + -0.1675277E+00 ( -4.559eV) + -0.1869151E+00 ( -5.086eV) + -0.2561058E+00 ( -6.969eV) + -0.2639407E+00 ( -7.182eV) + -0.5426110E+00 ( -14.765eV) + -0.5455631E+00 ( -14.846eV) + -0.5484992E+00 ( -14.926eV) + -0.5560207E+00 ( -15.130eV) + -0.6006250E+00 ( -16.344eV) + -0.6052582E+00 ( -16.470eV) + -0.6449613E+00 ( -17.550eV) + -0.6503786E+00 ( -17.698eV) + -0.6686443E+00 ( -18.195eV) + -0.6733020E+00 ( -18.322eV) + -0.7568327E+00 ( -20.595eV) + -0.7615199E+00 ( -20.722eV) + + Total PSPW energy : -0.2079151260E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0724, 0.1560, 0.2626 ) au +|mu| = 0.3139 au, 0.7979 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0724, 0.1560, 0.2626 ) au +|mu| = 0.3139 au, 0.7979 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.556076E+01 + main loop : 0.658506E+02 + epilogue : 0.626619E-01 + total : 0.714741E+02 + cputime/step: 0.394315E+00 ( 167 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.368524E+00 0.220673E-02 + dot products : 0.203291E+02 0.121731E+00 + geodesic : 0.123056E+02 0.736861E-01 + ffm_dgemm : 0.369846E+01 0.221465E-01 + fmf_dgemm : 0.935463E+01 0.560157E-01 + m_diagonalize : 0.827932E-01 0.495768E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110066E+01 0.659080E-02 + local pseudopotentials : 0.135016E-02 0.808482E-05 + non-local pseudopotentials : 0.230839E+02 0.138227E+00 + hartree potentials : 0.383389E-01 0.229574E-03 + ion-ion interaction : 0.236492E+01 0.141612E-01 + structure factors : 0.483052E+00 0.289253E-02 + phase factors : 0.798702E-04 0.478265E-06 + masking and packing : 0.184236E+01 0.110321E-01 + queue fft : 0.174221E+02 0.104324E+00 + queue fft (serial) : 0.922746E+01 0.552542E-01 + queue fft (message passing): 0.718116E+01 0.430009E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:44:43 2011 <<< +warning: line search wanted E= -207.916557 found E= -207.914188 Flipped sign to alpha=-0.02 + + -------- + Step 62 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35782767 6.94144772 4.91593425 + 2 Si 14.0000 4.80832543 6.61245664 12.09073393 + 3 Si 14.0000 1.24769714 11.61649574 4.99731930 + 4 Si 14.0000 4.91845596 1.93740862 12.00934888 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24848793 11.53239757 16.07602350 + 7 Mg 12.0000 3.91766517 2.02150679 0.93064468 + 8 O 8.0000 1.12608446 11.59793171 2.31299570 + 9 O 8.0000 5.04006864 1.95597265 14.69367247 + 10 O 8.0000 5.15035958 8.93885342 3.08615180 + 11 O 8.0000 1.01579351 4.61505094 13.92051638 + 12 O 8.0000 1.23223359 6.92432767 2.23304049 + 13 O 8.0000 4.93391951 6.62957669 14.77362768 + 14 O 8.0000 -0.66373510 13.07105118 5.47111265 + 15 O 8.0000 6.82988820 0.48285318 11.53555553 + 16 O 8.0000 3.31909664 12.50450870 6.37791129 + 17 O 8.0000 2.84705646 1.04939567 10.62875689 + 18 O 8.0000 1.19845112 9.29920347 5.81239068 + 19 O 8.0000 4.96770198 4.25470090 11.19427750 + 20 H 1.0000 5.19445888 8.96173957 4.48088741 + 21 H 1.0000 0.97169422 4.59216479 12.52578076 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.952 -0.634 1.782 > + a2=< -0.345 14.029 0.234 > + a3=< -1.441 0.159 14.991 > + a= 8.174 b= 14.035 c= 15.061 + alpha= 88.309 beta= 82.932 gamma= 95.610 + omega= 1704.9 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:44:43 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99991572849209 47.99999999999999 8.4271507908795229E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.634 1.782 > + a2=< -0.345 14.029 0.234 > + a3=< -1.441 0.159 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.174 b= 14.035 c= 15.061 + alpha= 88.309 beta= 82.932 gamma= 95.610 + omega= 1704.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3935 waves 3935 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55199856 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:44:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079173961E+03 -0.72271E-06 0.25631E-04 + 20 -0.2079173993E+03 -0.17060E-06 0.68539E-06 + 30 -0.2079174001E+03 -0.38607E-07 0.20365E-06 + 40 -0.2079174003E+03 -0.14396E-07 0.39760E-07 + 50 -0.2079174004E+03 -0.50612E-08 0.94903E-08 + 60 -0.2079174004E+03 -0.23200E-08 0.64725E-08 + 70 -0.2079174004E+03 -0.89614E-09 0.27957E-08 + 80 -0.2079174004E+03 -0.79234E-09 0.13087E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:45:53 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079174004E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1718073574E+02 ( -0.35793E+00/electron) + hartree energy : 0.1167015473E+03 ( 0.24313E+01/electron) + exc-corr energy : -0.5060831060E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8888842246E+02 ( -0.42328E+01/ion) + + kinetic (planewave) : 0.1442756668E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3267694330E+03 ( -0.68077E+01/electron) + V_nl (planewave) : -0.2628448510E+01 ( -0.54759E-01/electron) + V_Coul (planewave) : 0.2334030946E+03 ( 0.48626E+01/electron) + V_xc. (planewave) : -0.6546161570E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119082699E+01 + + orbital energies: + 0.1424005E+00 ( 3.875eV) + 0.1225035E+00 ( 3.334eV) + 0.1184850E+00 ( 3.224eV) + 0.1042020E+00 ( 2.836eV) + 0.1008930E+00 ( 2.745eV) + 0.9304718E-01 ( 2.532eV) + 0.8896312E-01 ( 2.421eV) + 0.8270166E-01 ( 2.250eV) + 0.7523691E-01 ( 2.047eV) + 0.6858070E-01 ( 1.866eV) + 0.5433534E-01 ( 1.479eV) + 0.3879193E-01 ( 1.056eV) + 0.3678953E-01 ( 1.001eV) + 0.3423987E-01 ( 0.932eV) + 0.1623522E-01 ( 0.442eV) + 0.1096859E-01 ( 0.298eV) + 0.1502490E-02 ( 0.041eV) + -0.1471514E-01 ( -0.400eV) + -0.1705514E-01 ( -0.464eV) + -0.3045330E-01 ( -0.829eV) + -0.6387265E-01 ( -1.738eV) + -0.6830105E-01 ( -1.859eV) + -0.7235190E-01 ( -1.969eV) + -0.9128102E-01 ( -2.484eV) + -0.9429009E-01 ( -2.566eV) + -0.9714666E-01 ( -2.644eV) + -0.1161146E+00 ( -3.160eV) + -0.1216732E+00 ( -3.311eV) + -0.1341192E+00 ( -3.650eV) + -0.1392707E+00 ( -3.790eV) + -0.1443291E+00 ( -3.927eV) + -0.1483546E+00 ( -4.037eV) + -0.1675559E+00 ( -4.559eV) + -0.1869055E+00 ( -5.086eV) + -0.2559402E+00 ( -6.965eV) + -0.2637864E+00 ( -7.178eV) + -0.5423801E+00 ( -14.759eV) + -0.5453278E+00 ( -14.839eV) + -0.5482676E+00 ( -14.919eV) + -0.5558551E+00 ( -15.126eV) + -0.6005899E+00 ( -16.343eV) + -0.6052041E+00 ( -16.469eV) + -0.6450176E+00 ( -17.552eV) + -0.6504370E+00 ( -17.699eV) + -0.6684813E+00 ( -18.190eV) + -0.6731545E+00 ( -18.318eV) + -0.7566606E+00 ( -20.590eV) + -0.7613523E+00 ( -20.718eV) + + Total PSPW energy : -0.2079174004E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0716, 0.1554, 0.2617 ) au +|mu| = 0.3127 au, 0.7947 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0716, 0.1554, 0.2617 ) au +|mu| = 0.3127 au, 0.7947 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.10021 0.05638 -0.00492 ) + ( 0.07755 0.00337 -0.07706 ) + ( 0.01371 -0.07194 0.01103 ) + =================================================== + |S| = 0.17519E+00 + pressure = 0.382E-01 au + = 0.112E+02 Mbar + = 0.112E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09446 + dE/db = 0.00078 + dE/dc = 0.01063 + dE/dalpha = 1.16931 + dE/dbeta = 0.08492 + dE/dgamma = -0.69776 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553989E+01 + main loop : 0.726084E+02 + epilogue : 0.594940E-01 + total : 0.782078E+02 + cputime/step: 0.440051E+00 ( 165 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.413260E+00 0.250460E-02 + dot products : 0.208886E+02 0.126597E+00 + geodesic : 0.120564E+02 0.730693E-01 + ffm_dgemm : 0.363831E+01 0.220504E-01 + fmf_dgemm : 0.918807E+01 0.556852E-01 + m_diagonalize : 0.824835E-01 0.499900E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.108185E+01 0.655665E-02 + local pseudopotentials : 0.999784E-02 0.605930E-04 + non-local pseudopotentials : 0.236765E+02 0.143494E+00 + hartree potentials : 0.368724E-01 0.223469E-03 + ion-ion interaction : 0.329548E+01 0.199726E-01 + structure factors : 0.517886E+00 0.313871E-02 + phase factors : 0.791550E-04 0.479727E-06 + masking and packing : 0.181554E+01 0.110033E-01 + queue fft : 0.170103E+02 0.103093E+00 + queue fft (serial) : 0.908654E+01 0.550699E-01 + queue fft (message passing): 0.695997E+01 0.421816E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:46:02 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 62 -207.91740041 -2.9D-03 0.10021 0.02065 0.00082 0.00453 16666.2 + ok + + Taking step in negative mode 1 eval=-8.1D+00 grad= 7.7D-02 step=-9.5D-03 + Forcing step in negative mode 2 eval=-1.9D+00 grad= 3.8D-03 step=-9.0D-03 + Restricting large step in mode 3 eval= 4.9D-02 step= 1.6D+00 new= 3.0D-01 + Restricting large step in mode 4 eval= 1.0D-01 step= 8.4D-01 new= 3.0D-01 + Restricting large step in mode 5 eval= 1.1D-01 step=-3.3D-01 new=-3.0D-01 + Restricting overall step due to large component. alpha= 0.40 + Restricting overall step due to uphill motion. alpha= 0.36 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:46:02 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99909965287046 48.00000000000001 9.0034712953723783E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.875 -0.637 1.781 > + a2=< -0.476 14.025 0.310 > + a3=< -1.441 0.264 14.987 > + reciprocal: b1=< 0.783 0.025 0.075 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.094 -0.012 0.410 > + lattice: a= 8.099 b= 14.037 c= 15.058 + alpha= 87.549 beta= 82.856 gamma= 96.129 + omega= 1686.2 + + density cutoff= 21.000 fft= 18x 30x 32( 3892 waves 3892 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3892 waves 3892 per task) + ewald summation: cut radius= 2.58 and 8 + madelung= 1.54565513 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:46:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2078829456E+03 -0.69731E-04 0.48163E-02 + 20 -0.2078831995E+03 -0.13152E-04 0.52010E-04 + 30 -0.2078832612E+03 -0.27505E-05 0.20344E-04 + 40 -0.2078832771E+03 -0.11331E-05 0.22239E-05 + 50 -0.2078832843E+03 -0.45583E-06 0.11524E-05 + 60 -0.2078832872E+03 -0.18694E-06 0.50658E-06 + 70 -0.2078832884E+03 -0.67295E-07 0.12639E-06 + 80 -0.2078832888E+03 -0.26903E-07 0.29064E-07 + 90 -0.2078832890E+03 -0.17818E-07 0.28312E-07 + 100 -0.2078832891E+03 -0.10666E-07 0.14331E-07 + 110 -0.2078832892E+03 -0.26887E-08 0.41559E-08 + 120 -0.2078832892E+03 -0.92760E-09 0.60296E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:47:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2078832892E+03 ( -0.98992E+01/ion) + total orbital energy: -0.1697743051E+02 ( -0.35370E+00/electron) + hartree energy : 0.1161240117E+03 ( 0.24193E+01/electron) + exc-corr energy : -0.5065297831E+02 ( -0.10553E+01/electron) + ion-ion energy : -0.8964695331E+02 ( -0.42689E+01/ion) + + kinetic (planewave) : 0.1444072979E+03 ( 0.30085E+01/electron) + V_local (planewave) : -0.3255170655E+03 ( -0.67816E+01/electron) + V_nl (planewave) : -0.2597601614E+01 ( -0.54117E-01/electron) + V_Coul (planewave) : 0.2322480233E+03 ( 0.48385E+01/electron) + V_xc. (planewave) : -0.6551808461E+02 ( -0.13650E+01/electron) + Virial Coefficient : -0.1117566292E+01 + + orbital energies: + 0.1479077E+00 ( 4.025eV) + 0.1266472E+00 ( 3.446eV) + 0.1221731E+00 ( 3.325eV) + 0.1051743E+00 ( 2.862eV) + 0.1033545E+00 ( 2.812eV) + 0.9712547E-01 ( 2.643eV) + 0.9382837E-01 ( 2.553eV) + 0.8546974E-01 ( 2.326eV) + 0.7697067E-01 ( 2.094eV) + 0.7147841E-01 ( 1.945eV) + 0.5429022E-01 ( 1.477eV) + 0.4199978E-01 ( 1.143eV) + 0.3879104E-01 ( 1.056eV) + 0.3657227E-01 ( 0.995eV) + 0.1715943E-01 ( 0.467eV) + 0.1217976E-01 ( 0.331eV) + 0.2842778E-02 ( 0.077eV) + -0.1211387E-01 ( -0.330eV) + -0.1413993E-01 ( -0.385eV) + -0.2640390E-01 ( -0.718eV) + -0.6135360E-01 ( -1.670eV) + -0.6582147E-01 ( -1.791eV) + -0.7226647E-01 ( -1.966eV) + -0.9098777E-01 ( -2.476eV) + -0.9227741E-01 ( -2.511eV) + -0.9707417E-01 ( -2.642eV) + -0.1157530E+00 ( -3.150eV) + -0.1203631E+00 ( -3.275eV) + -0.1320564E+00 ( -3.593eV) + -0.1368131E+00 ( -3.723eV) + -0.1423878E+00 ( -3.875eV) + -0.1462665E+00 ( -3.980eV) + -0.1665010E+00 ( -4.531eV) + -0.1857666E+00 ( -5.055eV) + -0.2525573E+00 ( -6.872eV) + -0.2605299E+00 ( -7.089eV) + -0.5397711E+00 ( -14.688eV) + -0.5427367E+00 ( -14.769eV) + -0.5450569E+00 ( -14.832eV) + -0.5514017E+00 ( -15.005eV) + -0.6013973E+00 ( -16.365eV) + -0.6058361E+00 ( -16.486eV) + -0.6442496E+00 ( -17.531eV) + -0.6496602E+00 ( -17.678eV) + -0.6663231E+00 ( -18.132eV) + -0.6711371E+00 ( -18.263eV) + -0.7545178E+00 ( -20.532eV) + -0.7591591E+00 ( -20.658eV) + + Total PSPW energy : -0.2078832892E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0630, 0.1533, 0.2617 ) au +|mu| = 0.3098 au, 0.7874 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0630, 0.1533, 0.2617 ) au +|mu| = 0.3098 au, 0.7874 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553580E+01 + main loop : 0.102988E+03 + epilogue : 0.607698E-01 + total : 0.108585E+03 + cputime/step: 0.387173E+00 ( 266 evalulations, 117 linesearches) + + +Time spent doing total step + FFTs : 0.589662E+00 0.221677E-02 + dot products : 0.331657E+02 0.124683E+00 + geodesic : 0.205728E+02 0.773414E-01 + ffm_dgemm : 0.577243E+01 0.217009E-01 + fmf_dgemm : 0.142925E+02 0.537312E-01 + m_diagonalize : 0.135501E+00 0.509403E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.174698E+01 0.656759E-02 + local pseudopotentials : 0.133395E-02 0.501486E-05 + non-local pseudopotentials : 0.352406E+02 0.132484E+00 + hartree potentials : 0.599422E-01 0.225347E-03 + ion-ion interaction : 0.355140E+01 0.133511E-01 + structure factors : 0.741724E+00 0.278844E-02 + phase factors : 0.779629E-04 0.293094E-06 + masking and packing : 0.281532E+01 0.105839E-01 + queue fft : 0.271338E+02 0.102007E+00 + queue fft (serial) : 0.147822E+02 0.555720E-01 + queue fft (message passing): 0.108016E+02 0.406076E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:47:50 2011 <<< + Line search: + step= 0.36 grad=-8.1D-02 hess= 4.9D-01 energy= -207.883289 mode=bracket + new step= 0.08 predicted energy= -207.920741 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:47:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99984893574978 48.00000000000001 1.5106425021826908E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.935 -0.635 1.782 > + a2=< -0.375 14.028 0.252 > + a3=< -1.441 0.183 14.990 > + reciprocal: b1=< 0.777 0.019 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.157 b= 14.035 c= 15.060 + alpha= 88.134 beta= 82.915 gamma= 95.730 + omega= 1700.6 + + density cutoff= 21.000 fft= 18x 30x 32( 3919 waves 3919 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3919 waves 3919 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55054571 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:47:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079039849E+03 -0.43119E-04 0.29850E-02 + 20 -0.2079041385E+03 -0.80243E-05 0.30107E-04 + 30 -0.2079041768E+03 -0.17691E-05 0.13372E-04 + 40 -0.2079041867E+03 -0.67932E-06 0.14971E-05 + 50 -0.2079041909E+03 -0.26950E-06 0.58911E-06 + 60 -0.2079041928E+03 -0.13596E-06 0.34013E-06 + 70 -0.2079041937E+03 -0.56138E-07 0.12345E-06 + 80 -0.2079041940E+03 -0.24691E-07 0.29318E-07 + 90 -0.2079041942E+03 -0.14391E-07 0.24620E-07 + 100 -0.2079041943E+03 -0.89128E-08 0.13210E-07 + 110 -0.2079041944E+03 -0.24788E-08 0.34862E-08 + 120 -0.2079041944E+03 -0.96742E-09 0.37818E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:49:39 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079041944E+03 ( -0.99002E+01/ion) + total orbital energy: -0.1713796060E+02 ( -0.35704E+00/electron) + hartree energy : 0.1165586837E+03 ( 0.24283E+01/electron) + exc-corr energy : -0.5061698525E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8906304635E+02 ( -0.42411E+01/ion) + + kinetic (planewave) : 0.1442865031E+03 ( 0.30060E+01/electron) + V_local (planewave) : -0.3264600903E+03 ( -0.68013E+01/electron) + V_nl (planewave) : -0.2609259392E+01 ( -0.54360E-01/electron) + V_Coul (planewave) : 0.2331173674E+03 ( 0.48566E+01/electron) + V_xc. (planewave) : -0.6547248149E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118777295E+01 + + orbital energies: + 0.1437484E+00 ( 3.912eV) + 0.1233783E+00 ( 3.357eV) + 0.1192480E+00 ( 3.245eV) + 0.1043338E+00 ( 2.839eV) + 0.1015161E+00 ( 2.762eV) + 0.9398377E-01 ( 2.557eV) + 0.9004866E-01 ( 2.450eV) + 0.8336666E-01 ( 2.269eV) + 0.7559548E-01 ( 2.057eV) + 0.6939867E-01 ( 1.888eV) + 0.5440176E-01 ( 1.480eV) + 0.3960846E-01 ( 1.078eV) + 0.3721837E-01 ( 1.013eV) + 0.3491664E-01 ( 0.950eV) + 0.1657179E-01 ( 0.451eV) + 0.1129992E-01 ( 0.307eV) + 0.1847799E-02 ( 0.050eV) + -0.1420217E-01 ( -0.386eV) + -0.1627512E-01 ( -0.443eV) + -0.2964170E-01 ( -0.807eV) + -0.6330857E-01 ( -1.723eV) + -0.6772169E-01 ( -1.843eV) + -0.7245770E-01 ( -1.972eV) + -0.9133892E-01 ( -2.485eV) + -0.9381107E-01 ( -2.553eV) + -0.9718375E-01 ( -2.645eV) + -0.1160324E+00 ( -3.157eV) + -0.1213858E+00 ( -3.303eV) + -0.1338358E+00 ( -3.642eV) + -0.1388207E+00 ( -3.778eV) + -0.1440584E+00 ( -3.920eV) + -0.1478790E+00 ( -4.024eV) + -0.1673670E+00 ( -4.554eV) + -0.1866937E+00 ( -5.080eV) + -0.2551786E+00 ( -6.944eV) + -0.2631581E+00 ( -7.161eV) + -0.5419434E+00 ( -14.747eV) + -0.5448217E+00 ( -14.825eV) + -0.5475481E+00 ( -14.900eV) + -0.5550991E+00 ( -15.105eV) + -0.6008378E+00 ( -16.350eV) + -0.6054119E+00 ( -16.474eV) + -0.6449996E+00 ( -17.551eV) + -0.6504333E+00 ( -17.699eV) + -0.6681017E+00 ( -18.180eV) + -0.6728460E+00 ( -18.309eV) + -0.7561574E+00 ( -20.576eV) + -0.7609127E+00 ( -20.706eV) + + Total PSPW energy : -0.2079041944E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0699, 0.1571, 0.2661 ) au +|mu| = 0.3168 au, 0.8052 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0699, 0.1571, 0.2661 ) au +|mu| = 0.3168 au, 0.8052 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.556487E+01 + main loop : 0.103418E+03 + epilogue : 0.609560E-01 + total : 0.109044E+03 + cputime/step: 0.385887E+00 ( 268 evalulations, 116 linesearches) + + +Time spent doing total step + FFTs : 0.590463E+00 0.220322E-02 + dot products : 0.325783E+02 0.121561E+00 + geodesic : 0.210533E+02 0.785573E-01 + ffm_dgemm : 0.570162E+01 0.212747E-01 + fmf_dgemm : 0.149582E+02 0.558141E-01 + m_diagonalize : 0.134753E+00 0.502811E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.175352E+01 0.654299E-02 + local pseudopotentials : 0.133801E-02 0.499256E-05 + non-local pseudopotentials : 0.351522E+02 0.131165E+00 + hartree potentials : 0.597234E-01 0.222848E-03 + ion-ion interaction : 0.353209E+01 0.131794E-01 + structure factors : 0.742854E+00 0.277184E-02 + phase factors : 0.808239E-04 0.301582E-06 + masking and packing : 0.282695E+01 0.105483E-01 + queue fft : 0.271535E+02 0.101319E+00 + queue fft (serial) : 0.147323E+02 0.549714E-01 + queue fft (message passing): 0.108740E+02 0.405747E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:49:39 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:49:39 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.948 -0.634 1.782 > + a2=< -0.352 14.028 0.238 > + a3=< -1.441 0.165 14.990 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.170 b= 14.035 c= 15.061 + alpha= 88.265 beta= 82.928 gamma= 95.640 + omega= 1703.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3931 waves 3931 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3931 waves 3931 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55163568 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:49:45 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079134087E+03 -0.23600E-05 0.16612E-03 + 20 -0.2079134175E+03 -0.45113E-06 0.17945E-05 + 30 -0.2079134195E+03 -0.79438E-07 0.61418E-06 + 40 -0.2079134199E+03 -0.30708E-07 0.57626E-07 + 50 -0.2079134201E+03 -0.13296E-07 0.32883E-07 + 60 -0.2079134202E+03 -0.37983E-08 0.10242E-07 + 70 -0.2079134202E+03 -0.12199E-08 0.29631E-08 + 80 -0.2079134202E+03 -0.95410E-09 0.11878E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:50:50 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079134202E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717246412E+02 ( -0.35776E+00/electron) + hartree energy : 0.1166625841E+03 ( 0.24305E+01/electron) + exc-corr energy : -0.5061004965E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8893208882E+02 ( -0.42349E+01/ion) + + kinetic (planewave) : 0.1442753938E+03 ( 0.30057E+01/electron) + V_local (planewave) : -0.3266867689E+03 ( -0.68060E+01/electron) + V_nl (planewave) : -0.2622490707E+01 ( -0.54635E-01/electron) + V_Coul (planewave) : 0.2333251683E+03 ( 0.48609E+01/electron) + V_xc. (planewave) : -0.6546376651E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119025592E+01 + + orbital energies: + 0.1427629E+00 ( 3.885eV) + 0.1227132E+00 ( 3.339eV) + 0.1185954E+00 ( 3.227eV) + 0.1041995E+00 ( 2.835eV) + 0.1010384E+00 ( 2.749eV) + 0.9336439E-01 ( 2.541eV) + 0.8920635E-01 ( 2.427eV) + 0.8290553E-01 ( 2.256eV) + 0.7531042E-01 ( 2.049eV) + 0.6882460E-01 ( 1.873eV) + 0.5442708E-01 ( 1.481eV) + 0.3902896E-01 ( 1.062eV) + 0.3698114E-01 ( 1.006eV) + 0.3436739E-01 ( 0.935eV) + 0.1643229E-01 ( 0.447eV) + 0.1108206E-01 ( 0.302eV) + 0.1609239E-02 ( 0.044eV) + -0.1458667E-01 ( -0.397eV) + -0.1689432E-01 ( -0.460eV) + -0.3035240E-01 ( -0.826eV) + -0.6372749E-01 ( -1.734eV) + -0.6825263E-01 ( -1.857eV) + -0.7241858E-01 ( -1.971eV) + -0.9135689E-01 ( -2.486eV) + -0.9417635E-01 ( -2.563eV) + -0.9720318E-01 ( -2.645eV) + -0.1160957E+00 ( -3.159eV) + -0.1216279E+00 ( -3.310eV) + -0.1341913E+00 ( -3.652eV) + -0.1392526E+00 ( -3.789eV) + -0.1444050E+00 ( -3.929eV) + -0.1483127E+00 ( -4.036eV) + -0.1676052E+00 ( -4.561eV) + -0.1869451E+00 ( -5.087eV) + -0.2557527E+00 ( -6.959eV) + -0.2636324E+00 ( -7.174eV) + -0.5422164E+00 ( -14.755eV) + -0.5451690E+00 ( -14.835eV) + -0.5480840E+00 ( -14.914eV) + -0.5557694E+00 ( -15.123eV) + -0.6006330E+00 ( -16.344eV) + -0.6052453E+00 ( -16.470eV) + -0.6451657E+00 ( -17.556eV) + -0.6506415E+00 ( -17.705eV) + -0.6684521E+00 ( -18.190eV) + -0.6731701E+00 ( -18.318eV) + -0.7564968E+00 ( -20.585eV) + -0.7612486E+00 ( -20.715eV) + + Total PSPW energy : -0.2079134202E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0028 ) +spin down ( -0.0007, -0.0016, -0.0028 ) + total ( -0.0007, -0.0016, -0.0028 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0706, 0.1561, 0.2645 ) au +|mu| = 0.3151 au, 0.8010 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0706, 0.1561, 0.2645 ) au +|mu| = 0.3151 au, 0.8010 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.548191E+01 + main loop : 0.655161E+02 + epilogue : 0.595601E-01 + total : 0.710576E+02 + cputime/step: 0.387669E+00 ( 169 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.372200E+00 0.220237E-02 + dot products : 0.205558E+02 0.121632E+00 + geodesic : 0.131469E+02 0.777922E-01 + ffm_dgemm : 0.364915E+01 0.215926E-01 + fmf_dgemm : 0.944107E+01 0.558643E-01 + m_diagonalize : 0.847726E-01 0.501613E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110567E+01 0.654246E-02 + local pseudopotentials : 0.127316E-02 0.753346E-05 + non-local pseudopotentials : 0.223817E+02 0.132436E+00 + hartree potentials : 0.383177E-01 0.226732E-03 + ion-ion interaction : 0.235449E+01 0.139319E-01 + structure factors : 0.482171E+00 0.285308E-02 + phase factors : 0.832081E-04 0.492356E-06 + masking and packing : 0.181116E+01 0.107169E-01 + queue fft : 0.172008E+02 0.101780E+00 + queue fft (serial) : 0.928933E+01 0.549664E-01 + queue fft (message passing): 0.693416E+01 0.410305E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:50:50 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:50:50 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99996044542157 47.99999999999999 3.9554578428635523E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.957 -0.633 1.782 > + a2=< -0.337 14.029 0.230 > + a3=< -1.441 0.153 14.991 > + reciprocal: b1=< 0.774 0.017 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.178 b= 14.035 c= 15.061 + alpha= 88.353 beta= 82.936 gamma= 95.580 + omega= 1706.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3937 waves 3937 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55236122 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:50:56 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079158442E+03 -0.14107E-05 0.76063E-04 + 20 -0.2079158505E+03 -0.38818E-06 0.11367E-05 + 30 -0.2079158526E+03 -0.10309E-06 0.51471E-06 + 40 -0.2079158532E+03 -0.46509E-07 0.78967E-07 + 50 -0.2079158535E+03 -0.16946E-07 0.44405E-07 + 60 -0.2079158536E+03 -0.61337E-08 0.21794E-07 + 70 -0.2079158536E+03 -0.13142E-08 0.27358E-08 + 80 -0.2079158536E+03 -0.88745E-09 0.72586E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:52:01 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079158536E+03 ( -0.99008E+01/ion) + total orbital energy: -0.1719116322E+02 ( -0.35815E+00/electron) + hartree energy : 0.1167323581E+03 ( 0.24319E+01/electron) + exc-corr energy : -0.5060511132E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8884474921E+02 ( -0.42307E+01/ion) + + kinetic (planewave) : 0.1442606065E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3268329007E+03 ( -0.68090E+01/electron) + V_nl (planewave) : -0.2626056974E+01 ( -0.54710E-01/electron) + V_Coul (planewave) : 0.2334647162E+03 ( 0.48638E+01/electron) + V_xc. (planewave) : -0.6545752826E+02 ( -0.13637E+01/electron) + Virial Coefficient : -0.1119167413E+01 + + orbital energies: + 0.1420669E+00 ( 3.866eV) + 0.1223318E+00 ( 3.329eV) + 0.1183064E+00 ( 3.219eV) + 0.1043393E+00 ( 2.839eV) + 0.1007255E+00 ( 2.741eV) + 0.9289161E-01 ( 2.528eV) + 0.8869840E-01 ( 2.414eV) + 0.8242882E-01 ( 2.243eV) + 0.7519187E-01 ( 2.046eV) + 0.6842691E-01 ( 1.862eV) + 0.5446554E-01 ( 1.482eV) + 0.3874111E-01 ( 1.054eV) + 0.3666169E-01 ( 0.998eV) + 0.3403551E-01 ( 0.926eV) + 0.1613041E-01 ( 0.439eV) + 0.1095508E-01 ( 0.298eV) + 0.1463676E-02 ( 0.040eV) + -0.1477947E-01 ( -0.402eV) + -0.1717783E-01 ( -0.467eV) + -0.3057202E-01 ( -0.832eV) + -0.6411531E-01 ( -1.745eV) + -0.6846786E-01 ( -1.863eV) + -0.7242955E-01 ( -1.971eV) + -0.9126512E-01 ( -2.483eV) + -0.9445893E-01 ( -2.570eV) + -0.9715692E-01 ( -2.644eV) + -0.1160813E+00 ( -3.159eV) + -0.1216668E+00 ( -3.311eV) + -0.1341487E+00 ( -3.650eV) + -0.1394197E+00 ( -3.794eV) + -0.1443545E+00 ( -3.928eV) + -0.1484870E+00 ( -4.041eV) + -0.1675706E+00 ( -4.560eV) + -0.1869383E+00 ( -5.087eV) + -0.2561598E+00 ( -6.971eV) + -0.2639739E+00 ( -7.183eV) + -0.5425710E+00 ( -14.764eV) + -0.5455304E+00 ( -14.845eV) + -0.5484864E+00 ( -14.925eV) + -0.5560670E+00 ( -15.131eV) + -0.6006225E+00 ( -16.344eV) + -0.6052531E+00 ( -16.470eV) + -0.6449813E+00 ( -17.551eV) + -0.6504055E+00 ( -17.699eV) + -0.6686279E+00 ( -18.194eV) + -0.6733032E+00 ( -18.322eV) + -0.7568320E+00 ( -20.595eV) + -0.7615382E+00 ( -20.723eV) + + Total PSPW energy : -0.2079158536E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0008, -0.0016, -0.0027 ) +spin down ( -0.0008, -0.0016, -0.0027 ) + total ( -0.0008, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0723, 0.1559, 0.2628 ) au +|mu| = 0.3140 au, 0.7980 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0723, 0.1559, 0.2628 ) au +|mu| = 0.3140 au, 0.7980 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553140E+01 + main loop : 0.652143E+02 + epilogue : 0.588980E-01 + total : 0.708046E+02 + cputime/step: 0.383613E+00 ( 170 evalulations, 73 linesearches) + + +Time spent doing total step + FFTs : 0.377378E+00 0.221987E-02 + dot products : 0.201999E+02 0.118823E+00 + geodesic : 0.123866E+02 0.728625E-01 + ffm_dgemm : 0.363413E+01 0.213773E-01 + fmf_dgemm : 0.954154E+01 0.561267E-01 + m_diagonalize : 0.850267E-01 0.500157E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.111669E+01 0.656877E-02 + local pseudopotentials : 0.126004E-02 0.741201E-05 + non-local pseudopotentials : 0.226314E+02 0.133126E+00 + hartree potentials : 0.385020E-01 0.226482E-03 + ion-ion interaction : 0.238352E+01 0.140207E-01 + structure factors : 0.487028E+00 0.286487E-02 + phase factors : 0.798702E-04 0.469825E-06 + masking and packing : 0.180823E+01 0.106366E-01 + queue fft : 0.173180E+02 0.101871E+00 + queue fft (serial) : 0.941692E+01 0.553936E-01 + queue fft (message passing): 0.689018E+01 0.405305E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:52:01 2011 <<< +warning: line search wanted E= -207.920741 found E= -207.904194 Giving up search, set alpha= 0.01 + + -------- + Step 63 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35538412 6.94225826 4.91698854 + 2 Si 14.0000 4.80477533 6.61447905 12.09171102 + 3 Si 14.0000 1.24399104 11.61727778 4.99910038 + 4 Si 14.0000 4.91616841 1.93945953 12.00959917 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24423193 11.53529620 16.07770998 + 7 Mg 12.0000 3.91592752 2.02144111 0.93098957 + 8 O 8.0000 1.12248672 11.59819435 2.31479480 + 9 O 8.0000 5.03767273 1.95854296 14.69390476 + 10 O 8.0000 5.14629123 8.93906422 3.08756872 + 11 O 8.0000 1.01386822 4.61767310 13.92113084 + 12 O 8.0000 1.22989913 6.92461930 2.23411297 + 13 O 8.0000 4.93026031 6.63211801 14.77458659 + 14 O 8.0000 -0.66729175 13.07202076 5.47309819 + 15 O 8.0000 6.82745120 0.48471655 11.53560137 + 16 O 8.0000 3.31449949 12.50543229 6.37983925 + 17 O 8.0000 2.84565995 1.05130502 10.62886031 + 18 O 8.0000 1.19537998 9.30017345 5.81380348 + 19 O 8.0000 4.96477947 4.25656386 11.19489608 + 20 H 1.0000 5.19033619 8.96222119 4.48229685 + 21 H 1.0000 0.96982326 4.59451612 12.52640270 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.950 -0.634 1.782 > + a2=< -0.349 14.028 0.236 > + a3=< -1.441 0.162 14.991 > + a= 8.172 b= 14.035 c= 15.061 + alpha= 88.287 beta= 82.930 gamma= 95.625 + omega= 1704.4 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:52:01 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987731963600 48.00000000000000 1.2268036400087112E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.950 -0.634 1.782 > + a2=< -0.349 14.028 0.236 > + a3=< -1.441 0.162 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.172 b= 14.035 c= 15.061 + alpha= 88.287 beta= 82.930 gamma= 95.625 + omega= 1704.4 + + density cutoff= 21.000 fft= 18x 30x 32( 3932 waves 3932 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3932 waves 3932 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55181715 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:52:07 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079133921E+03 -0.99125E-06 0.42596E-04 + 20 -0.2079133968E+03 -0.28916E-06 0.95140E-06 + 30 -0.2079133983E+03 -0.69580E-07 0.35584E-06 + 40 -0.2079133987E+03 -0.27737E-07 0.53380E-07 + 50 -0.2079133989E+03 -0.10521E-07 0.21562E-07 + 60 -0.2079133990E+03 -0.44138E-08 0.15963E-07 + 70 -0.2079133990E+03 -0.10005E-08 0.20243E-08 + 80 -0.2079133990E+03 -0.88724E-09 0.83312E-11 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:53:09 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079133990E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717808916E+02 ( -0.35788E+00/electron) + hartree energy : 0.1166783591E+03 ( 0.24308E+01/electron) + exc-corr energy : -0.5060853889E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8891025650E+02 ( -0.42338E+01/ion) + + kinetic (planewave) : 0.1442693614E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3267199233E+03 ( -0.68067E+01/electron) + V_nl (planewave) : -0.2622400718E+01 ( -0.54633E-01/electron) + V_Coul (planewave) : 0.2333567182E+03 ( 0.48616E+01/electron) + V_xc. (planewave) : -0.6546184465E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119069558E+01 + + orbital energies: + 0.1426260E+00 ( 3.881eV) + 0.1225222E+00 ( 3.334eV) + 0.1184318E+00 ( 3.223eV) + 0.1041742E+00 ( 2.835eV) + 0.1009750E+00 ( 2.748eV) + 0.9326598E-01 ( 2.538eV) + 0.8907505E-01 ( 2.424eV) + 0.8285085E-01 ( 2.255eV) + 0.7521153E-01 ( 2.047eV) + 0.6873341E-01 ( 1.870eV) + 0.5443381E-01 ( 1.481eV) + 0.3893038E-01 ( 1.059eV) + 0.3694124E-01 ( 1.005eV) + 0.3426195E-01 ( 0.932eV) + 0.1641872E-01 ( 0.447eV) + 0.1106400E-01 ( 0.301eV) + 0.1585111E-02 ( 0.043eV) + -0.1464796E-01 ( -0.399eV) + -0.1698855E-01 ( -0.462eV) + -0.3046447E-01 ( -0.829eV) + -0.6375234E-01 ( -1.735eV) + -0.6832228E-01 ( -1.859eV) + -0.7238193E-01 ( -1.970eV) + -0.9134211E-01 ( -2.486eV) + -0.9421381E-01 ( -2.564eV) + -0.9719301E-01 ( -2.645eV) + -0.1160850E+00 ( -3.159eV) + -0.1216552E+00 ( -3.310eV) + -0.1342346E+00 ( -3.653eV) + -0.1392895E+00 ( -3.790eV) + -0.1444424E+00 ( -3.931eV) + -0.1483857E+00 ( -4.038eV) + -0.1676256E+00 ( -4.561eV) + -0.1869716E+00 ( -5.088eV) + -0.2558710E+00 ( -6.963eV) + -0.2637276E+00 ( -7.176eV) + -0.5422713E+00 ( -14.756eV) + -0.5452379E+00 ( -14.837eV) + -0.5482109E+00 ( -14.918eV) + -0.5559119E+00 ( -15.127eV) + -0.6006029E+00 ( -16.343eV) + -0.6052188E+00 ( -16.469eV) + -0.6451964E+00 ( -17.557eV) + -0.6506686E+00 ( -17.706eV) + -0.6685145E+00 ( -18.191eV) + -0.6732215E+00 ( -18.319eV) + -0.7565808E+00 ( -20.588eV) + -0.7613157E+00 ( -20.717eV) + + Total PSPW energy : -0.2079133990E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0709, 0.1554, 0.2632 ) au +|mu| = 0.3138 au, 0.7975 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0709, 0.1554, 0.2632 ) au +|mu| = 0.3138 au, 0.7975 Debye + + +Translation force removed: ( 0.00000 0.00000 0.00000) + + + ============= Ion Gradients ================= + Ion Forces: + 1 Si ( 0.00000 0.00000 0.00000 ) + 2 Si ( 0.00000 0.00000 0.00000 ) + 3 Si ( 0.00000 0.00000 0.00000 ) + 4 Si ( 0.00000 0.00000 0.00000 ) + 5 Mg ( 0.00000 0.00000 0.00000 ) + 6 Mg ( 0.00000 0.00000 0.00000 ) + 7 Mg ( 0.00000 0.00000 0.00000 ) + 8 O ( 0.00000 0.00000 0.00000 ) + 9 O ( 0.00000 0.00000 0.00000 ) + 10 O ( 0.00000 0.00000 0.00000 ) + 11 O ( 0.00000 0.00000 0.00000 ) + 12 O ( 0.00000 0.00000 0.00000 ) + 13 O ( 0.00000 0.00000 0.00000 ) + 14 O ( 0.00000 0.00000 0.00000 ) + 15 O ( 0.00000 0.00000 0.00000 ) + 16 O ( 0.00000 0.00000 0.00000 ) + 17 O ( 0.00000 0.00000 0.00000 ) + 18 O ( 0.00000 0.00000 0.00000 ) + 19 O ( 0.00000 0.00000 0.00000 ) + 20 H ( 0.00000 0.00000 0.00000 ) + 21 H ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + =============================================== + |F| = 0.000000E+00 + |F|/nion = 0.000000E+00 + max|Fatom|= 0.000000E+00 ( 0.000eV/Angstrom) + + + pseudopotential is not correctly formatted: + Si.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Si.vpp2 + pseudopotential is not correctly formatted: + Mg.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/Mg.vpp2 + pseudopotential is not correctly formatted: + O.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/O.vpp2 + pseudopotential is not correctly formatted: + H.vpp2 + + Outputing formatted_stress_filename: /scratch/talc5/H.vpp2 + + +====================== += Stress calculation = +====================== + + + ============= total gradient ============== + S = ( 0.09960 0.05682 -0.00484 ) + ( 0.07847 0.00447 -0.07697 ) + ( 0.01368 -0.07172 0.01067 ) + =================================================== + |S| = 0.17527E+00 + pressure = 0.382E-01 au + = 0.113E+02 Mbar + = 0.113E+04 GPa + = 0.111E+08 atm + + + dE/da = 0.09379 + dE/db = 0.00185 + dE/dc = 0.01026 + dE/dalpha = 1.16803 + dE/dbeta = 0.08439 + dE/dgamma = -0.70472 + + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.555521E+01 + main loop : 0.707154E+02 + epilogue : 0.603211E-01 + total : 0.763309E+02 + cputime/step: 0.433837E+00 ( 163 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.415124E+00 0.254678E-02 + dot products : 0.207255E+02 0.127151E+00 + geodesic : 0.116528E+02 0.714893E-01 + ffm_dgemm : 0.350048E+01 0.214754E-01 + fmf_dgemm : 0.893068E+01 0.547894E-01 + m_diagonalize : 0.835190E-01 0.512386E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.106822E+01 0.655347E-02 + local pseudopotentials : 0.103147E-01 0.632804E-04 + non-local pseudopotentials : 0.229900E+02 0.141043E+00 + hartree potentials : 0.361845E-01 0.221991E-03 + ion-ion interaction : 0.331524E+01 0.203389E-01 + structure factors : 0.510768E+00 0.313355E-02 + phase factors : 0.820160E-04 0.503166E-06 + masking and packing : 0.176610E+01 0.108350E-01 + queue fft : 0.165772E+02 0.101700E+00 + queue fft (serial) : 0.902685E+01 0.553795E-01 + queue fft (message passing): 0.657458E+01 0.403348E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:53:17 2011 <<< + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 63 -207.91339898 4.0D-03 0.09960 0.02066 0.00068 0.00378 17102.0 + ok + + Taking step in negative mode 1 eval=-4.9D+00 grad= 8.0D-02 step=-1.6D-02 + Restricting large step in mode 2 eval= 7.0D-02 step= 1.1D+00 new= 3.0D-01 + Restricting overall step due to large component. alpha= 0.62 + Restricting overall step due to uphill motion. alpha= 0.31 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:53:17 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99959976456551 47.99999999999999 4.0023543449052568E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.933 -0.638 1.781 > + a2=< -0.374 14.026 0.313 > + a3=< -1.441 0.256 14.990 > + reciprocal: b1=< 0.777 0.019 0.074 > + b2=< 0.037 0.449 -0.004 > + b3=< -0.093 -0.012 0.410 > + lattice: a= 8.156 b= 14.034 c= 15.061 + alpha= 87.609 beta= 82.940 gamma= 95.694 + omega= 1699.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3917 waves 3917 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55067484 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:53:23 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079048029E+03 -0.24673E-04 0.13655E-02 + 20 -0.2079048836E+03 -0.40667E-05 0.82819E-05 + 30 -0.2079049063E+03 -0.12135E-05 0.46828E-05 + 40 -0.2079049134E+03 -0.48666E-06 0.10429E-05 + 50 -0.2079049164E+03 -0.17214E-06 0.38838E-06 + 60 -0.2079049174E+03 -0.62093E-07 0.19894E-06 + 70 -0.2079049177E+03 -0.15398E-07 0.39203E-07 + 80 -0.2079049178E+03 -0.31329E-08 0.41735E-08 + 90 -0.2079049178E+03 -0.84182E-09 0.17401E-08 + 100 -0.2079049178E+03 -0.76750E-09 0.10389E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:54:44 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079049178E+03 ( -0.99002E+01/ion) + total orbital energy: -0.1715901218E+02 ( -0.35748E+00/electron) + hartree energy : 0.1161668072E+03 ( 0.24201E+01/electron) + exc-corr energy : -0.5061644755E+02 ( -0.10545E+01/electron) + ion-ion energy : -0.8943405010E+02 ( -0.42588E+01/ion) + + kinetic (planewave) : 0.1442591434E+03 ( 0.30054E+01/electron) + V_local (planewave) : -0.3256763243E+03 ( -0.67849E+01/electron) + V_nl (planewave) : -0.2604046448E+01 ( -0.54251E-01/electron) + V_Coul (planewave) : 0.2323336144E+03 ( 0.48403E+01/electron) + V_xc. (planewave) : -0.6547139924E+02 ( -0.13640E+01/electron) + Virial Coefficient : -0.1118945751E+01 + + orbital energies: + 0.1443432E+00 ( 3.928eV) + 0.1233393E+00 ( 3.356eV) + 0.1190682E+00 ( 3.240eV) + 0.1035896E+00 ( 2.819eV) + 0.1009115E+00 ( 2.746eV) + 0.9354290E-01 ( 2.545eV) + 0.9080517E-01 ( 2.471eV) + 0.8325889E-01 ( 2.266eV) + 0.7495000E-01 ( 2.040eV) + 0.6942939E-01 ( 1.889eV) + 0.5334632E-01 ( 1.452eV) + 0.3949951E-01 ( 1.075eV) + 0.3691115E-01 ( 1.004eV) + 0.3467263E-01 ( 0.943eV) + 0.1649310E-01 ( 0.449eV) + 0.1101731E-01 ( 0.300eV) + 0.1980421E-02 ( 0.054eV) + -0.1412826E-01 ( -0.384eV) + -0.1611300E-01 ( -0.438eV) + -0.2952609E-01 ( -0.803eV) + -0.6284599E-01 ( -1.710eV) + -0.6772798E-01 ( -1.843eV) + -0.7276770E-01 ( -1.980eV) + -0.9172074E-01 ( -2.496eV) + -0.9359210E-01 ( -2.547eV) + -0.9741804E-01 ( -2.651eV) + -0.1162286E+00 ( -3.163eV) + -0.1216878E+00 ( -3.311eV) + -0.1342565E+00 ( -3.653eV) + -0.1393439E+00 ( -3.792eV) + -0.1444260E+00 ( -3.930eV) + -0.1484229E+00 ( -4.039eV) + -0.1684215E+00 ( -4.583eV) + -0.1874804E+00 ( -5.102eV) + -0.2556212E+00 ( -6.956eV) + -0.2634932E+00 ( -7.170eV) + -0.5417696E+00 ( -14.742eV) + -0.5446179E+00 ( -14.820eV) + -0.5473295E+00 ( -14.894eV) + -0.5549185E+00 ( -15.100eV) + -0.6012927E+00 ( -16.362eV) + -0.6057593E+00 ( -16.484eV) + -0.6455008E+00 ( -17.565eV) + -0.6508552E+00 ( -17.711eV) + -0.6682578E+00 ( -18.184eV) + -0.6730306E+00 ( -18.314eV) + -0.7567251E+00 ( -20.592eV) + -0.7613860E+00 ( -20.719eV) + + Total PSPW energy : -0.2079049178E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0648, 0.1522, 0.2573 ) au +|mu| = 0.3059 au, 0.7775 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0648, 0.1522, 0.2573 ) au +|mu| = 0.3059 au, 0.7775 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553071E+01 + main loop : 0.809095E+02 + epilogue : 0.589831E-01 + total : 0.864992E+02 + cputime/step: 0.383457E+00 ( 211 evalulations, 91 linesearches) + + +Time spent doing total step + FFTs : 0.465966E+00 0.220837E-02 + dot products : 0.250759E+02 0.118843E+00 + geodesic : 0.156896E+02 0.743584E-01 + ffm_dgemm : 0.447932E+01 0.212290E-01 + fmf_dgemm : 0.117388E+02 0.556340E-01 + m_diagonalize : 0.107144E+00 0.507790E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.138182E+01 0.654890E-02 + local pseudopotentials : 0.124502E-02 0.590058E-05 + non-local pseudopotentials : 0.277427E+02 0.131482E+00 + hartree potentials : 0.468192E-01 0.221892E-03 + ion-ion interaction : 0.294454E+01 0.139552E-01 + structure factors : 0.600466E+00 0.284581E-02 + phase factors : 0.789165E-04 0.374012E-06 + masking and packing : 0.223064E+01 0.105718E-01 + queue fft : 0.213852E+02 0.101352E+00 + queue fft (serial) : 0.116741E+02 0.553275E-01 + queue fft (message passing): 0.848556E+01 0.402159E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:54:44 2011 <<< + Line search: + step= 0.31 grad=-5.2D-02 hess= 2.6D-01 energy= -207.904918 mode=bracket + new step= 0.10 predicted energy= -207.916059 + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:54:44 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99987243417175 48.00000000000001 1.2756582825090845E-004 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.945 -0.635 1.782 > + a2=< -0.357 14.028 0.261 > + a3=< -1.441 0.193 14.990 > + reciprocal: b1=< 0.776 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.010 0.410 > + lattice: a= 8.167 b= 14.034 c= 15.061 + alpha= 88.064 beta= 82.933 gamma= 95.648 + omega= 1702.9 + + density cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3927 waves 3927 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55143540 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:54:49 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079131555E+03 -0.12504E-04 0.64389E-03 + 20 -0.2079131994E+03 -0.24121E-05 0.56232E-05 + 30 -0.2079132130E+03 -0.73486E-06 0.34615E-05 + 40 -0.2079132174E+03 -0.30884E-06 0.69499E-06 + 50 -0.2079132193E+03 -0.10480E-06 0.24201E-06 + 60 -0.2079132199E+03 -0.42007E-07 0.13241E-06 + 70 -0.2079132201E+03 -0.10347E-07 0.29645E-07 + 80 -0.2079132202E+03 -0.18970E-08 0.24970E-08 + 90 -0.2079132202E+03 -0.94803E-09 0.33367E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:56:05 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079132202E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717095634E+02 ( -0.35773E+00/electron) + hartree energy : 0.1165136224E+03 ( 0.24274E+01/electron) + exc-corr energy : -0.5061175093E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8908268447E+02 ( -0.42420E+01/ion) + + kinetic (planewave) : 0.1442710155E+03 ( 0.30056E+01/electron) + V_local (planewave) : -0.3263855066E+03 ( -0.67997E+01/electron) + V_nl (planewave) : -0.2617916039E+01 ( -0.54540E-01/electron) + V_Coul (planewave) : 0.2330272448E+03 ( 0.48547E+01/electron) + V_xc. (planewave) : -0.6546579398E+02 ( -0.13639E+01/electron) + Virial Coefficient : -0.1119018753E+01 + + orbital energies: + 0.1431187E+00 ( 3.894eV) + 0.1227716E+00 ( 3.341eV) + 0.1186734E+00 ( 3.229eV) + 0.1039657E+00 ( 2.829eV) + 0.1009349E+00 ( 2.747eV) + 0.9337978E-01 ( 2.541eV) + 0.8959957E-01 ( 2.438eV) + 0.8297026E-01 ( 2.258eV) + 0.7516181E-01 ( 2.045eV) + 0.6898689E-01 ( 1.877eV) + 0.5413076E-01 ( 1.473eV) + 0.3919236E-01 ( 1.066eV) + 0.3694742E-01 ( 1.005eV) + 0.3451472E-01 ( 0.939eV) + 0.1645756E-01 ( 0.448eV) + 0.1106703E-01 ( 0.301eV) + 0.1740203E-02 ( 0.047eV) + -0.1444466E-01 ( -0.393eV) + -0.1661995E-01 ( -0.452eV) + -0.3006496E-01 ( -0.818eV) + -0.6364456E-01 ( -1.732eV) + -0.6814053E-01 ( -1.854eV) + -0.7260261E-01 ( -1.976eV) + -0.9146307E-01 ( -2.489eV) + -0.9403524E-01 ( -2.559eV) + -0.9727011E-01 ( -2.647eV) + -0.1161510E+00 ( -3.161eV) + -0.1216737E+00 ( -3.311eV) + -0.1342166E+00 ( -3.652eV) + -0.1392816E+00 ( -3.790eV) + -0.1443493E+00 ( -3.928eV) + -0.1484017E+00 ( -4.038eV) + -0.1678988E+00 ( -4.569eV) + -0.1871316E+00 ( -5.092eV) + -0.2558624E+00 ( -6.962eV) + -0.2637700E+00 ( -7.178eV) + -0.5421352E+00 ( -14.752eV) + -0.5450425E+00 ( -14.831eV) + -0.5479058E+00 ( -14.909eV) + -0.5554852E+00 ( -15.116eV) + -0.6008671E+00 ( -16.351eV) + -0.6054246E+00 ( -16.475eV) + -0.6451514E+00 ( -17.556eV) + -0.6505310E+00 ( -17.702eV) + -0.6684362E+00 ( -18.189eV) + -0.6731524E+00 ( -18.318eV) + -0.7566239E+00 ( -20.589eV) + -0.7613132E+00 ( -20.717eV) + + Total PSPW energy : -0.2079132202E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0699, 0.1549, 0.2610 ) au +|mu| = 0.3115 au, 0.7916 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0699, 0.1549, 0.2610 ) au +|mu| = 0.3115 au, 0.7916 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.553996E+01 + main loop : 0.754306E+02 + epilogue : 0.614228E-01 + total : 0.810320E+02 + cputime/step: 0.380963E+00 ( 198 evalulations, 85 linesearches) + + +Time spent doing total step + FFTs : 0.434820E+00 0.219606E-02 + dot products : 0.233792E+02 0.118077E+00 + geodesic : 0.142787E+02 0.721149E-01 + ffm_dgemm : 0.420333E+01 0.212290E-01 + fmf_dgemm : 0.109052E+02 0.550765E-01 + m_diagonalize : 0.996201E-01 0.503132E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.129723E+01 0.655168E-02 + local pseudopotentials : 0.123906E-02 0.625789E-05 + non-local pseudopotentials : 0.261061E+02 0.131849E+00 + hartree potentials : 0.444860E-01 0.224677E-03 + ion-ion interaction : 0.265042E+01 0.133860E-01 + structure factors : 0.547910E+00 0.276722E-02 + phase factors : 0.796318E-04 0.402181E-06 + masking and packing : 0.211473E+01 0.106805E-01 + queue fft : 0.201893E+02 0.101966E+00 + queue fft (serial) : 0.109050E+02 0.550759E-01 + queue fft (message passing): 0.814507E+01 0.411367E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:56:05 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:56:05 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998575543920 48.00000000000000 1.4244560802012529E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.949 -0.634 1.782 > + a2=< -0.351 14.028 0.243 > + a3=< -1.441 0.170 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.002 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.171 b= 14.035 c= 15.061 + alpha= 88.231 beta= 82.931 gamma= 95.631 + omega= 1704.0 + + density cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3929 waves 3929 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55172109 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:56:10 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079107810E+03 -0.13967E-05 0.87510E-04 + 20 -0.2079107852E+03 -0.18530E-06 0.26603E-06 + 30 -0.2079107861E+03 -0.44771E-07 0.11608E-06 + 40 -0.2079107863E+03 -0.13098E-07 0.24994E-07 + 50 -0.2079107864E+03 -0.61974E-08 0.91567E-08 + 60 -0.2079107865E+03 -0.29972E-08 0.92287E-08 + 70 -0.2079107865E+03 -0.10763E-08 0.25261E-08 + 80 -0.2079107865E+03 -0.99142E-09 0.13802E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:57:15 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079107865E+03 ( -0.99005E+01/ion) + total orbital energy: -0.1717569073E+02 ( -0.35783E+00/electron) + hartree energy : 0.1166350301E+03 ( 0.24299E+01/electron) + exc-corr energy : -0.5060889499E+02 ( -0.10544E+01/electron) + ion-ion energy : -0.8895340972E+02 ( -0.42359E+01/ion) + + kinetic (planewave) : 0.1442629034E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3266294876E+03 ( -0.68048E+01/electron) + V_nl (planewave) : -0.2616927753E+01 ( -0.54519E-01/electron) + V_Coul (planewave) : 0.2332700603E+03 ( 0.48598E+01/electron) + V_xc. (planewave) : -0.6546223909E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119058263E+01 + + orbital energies: + 0.1427709E+00 ( 3.885eV) + 0.1226469E+00 ( 3.337eV) + 0.1185637E+00 ( 3.226eV) + 0.1041366E+00 ( 2.834eV) + 0.1009668E+00 ( 2.747eV) + 0.9330155E-01 ( 2.539eV) + 0.8921484E-01 ( 2.428eV) + 0.8288669E-01 ( 2.255eV) + 0.7525189E-01 ( 2.048eV) + 0.6883195E-01 ( 1.873eV) + 0.5437209E-01 ( 1.480eV) + 0.3898796E-01 ( 1.061eV) + 0.3693562E-01 ( 1.005eV) + 0.3435722E-01 ( 0.935eV) + 0.1641345E-01 ( 0.447eV) + 0.1108926E-01 ( 0.302eV) + 0.1618031E-02 ( 0.044eV) + -0.1456588E-01 ( -0.396eV) + -0.1688692E-01 ( -0.460eV) + -0.3036173E-01 ( -0.826eV) + -0.6368555E-01 ( -1.733eV) + -0.6821566E-01 ( -1.856eV) + -0.7241472E-01 ( -1.971eV) + -0.9137850E-01 ( -2.487eV) + -0.9413783E-01 ( -2.562eV) + -0.9720232E-01 ( -2.645eV) + -0.1161180E+00 ( -3.160eV) + -0.1216729E+00 ( -3.311eV) + -0.1342643E+00 ( -3.654eV) + -0.1393335E+00 ( -3.791eV) + -0.1444572E+00 ( -3.931eV) + -0.1484024E+00 ( -4.038eV) + -0.1676772E+00 ( -4.563eV) + -0.1870102E+00 ( -5.089eV) + -0.2557993E+00 ( -6.961eV) + -0.2636694E+00 ( -7.175eV) + -0.5422265E+00 ( -14.755eV) + -0.5451888E+00 ( -14.835eV) + -0.5481881E+00 ( -14.917eV) + -0.5558787E+00 ( -15.126eV) + -0.6006629E+00 ( -16.345eV) + -0.6052614E+00 ( -16.470eV) + -0.6451724E+00 ( -17.556eV) + -0.6506121E+00 ( -17.704eV) + -0.6685279E+00 ( -18.192eV) + -0.6732382E+00 ( -18.320eV) + -0.7566251E+00 ( -20.589eV) + -0.7613551E+00 ( -20.718eV) + + Total PSPW energy : -0.2079107865E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0705, 0.1558, 0.2634 ) au +|mu| = 0.3140 au, 0.7981 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0705, 0.1558, 0.2634 ) au +|mu| = 0.3140 au, 0.7981 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552734E+01 + main loop : 0.641557E+02 + epilogue : 0.592608E-01 + total : 0.697423E+02 + cputime/step: 0.379619E+00 ( 169 evalulations, 71 linesearches) + + +Time spent doing total step + FFTs : 0.373368E+00 0.220928E-02 + dot products : 0.198922E+02 0.117705E+00 + geodesic : 0.121021E+02 0.716101E-01 + ffm_dgemm : 0.352974E+01 0.208860E-01 + fmf_dgemm : 0.928682E+01 0.549516E-01 + m_diagonalize : 0.836439E-01 0.494934E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.110659E+01 0.654787E-02 + local pseudopotentials : 0.132203E-02 0.782267E-05 + non-local pseudopotentials : 0.223105E+02 0.132015E+00 + hartree potentials : 0.380597E-01 0.225205E-03 + ion-ion interaction : 0.235767E+01 0.139507E-01 + structure factors : 0.490219E+00 0.290071E-02 + phase factors : 0.789165E-04 0.466962E-06 + masking and packing : 0.180435E+01 0.106766E-01 + queue fft : 0.171358E+02 0.101395E+00 + queue fft (serial) : 0.933866E+01 0.552583E-01 + queue fft (message passing): 0.677845E+01 0.401092E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:57:15 2011 <<< + **************************************************** + * * + * NWPW PSPW Calculation * + * * + * [ (Grassman/Stiefel manifold implementation) ] * + * * + * [ NorthWest Chemistry implementation ] * + * * + * version #5.10 06/12/02 * + * * + * This code was developed by Eric J. Bylaska, * + * and was based upon algorithms and code * + * developed by the group of Prof. John H. Weare * + * * + **************************************************** + >>> JOB STARTED AT Thu Apr 7 11:57:15 2011 <<< + ================ input data ======================== + pseudopotential is not correctly formatted: + Si.vpp + + Generated formatted_filename: /scratch/talc5/Si.vpp + pseudopotential is not correctly formatted: + Mg.vpp + + Generated formatted_filename: /scratch/talc5/Mg.vpp + pseudopotential is not correctly formatted: + O.vpp + + Generated formatted_filename: /scratch/talc5/O.vpp + pseudopotential is not correctly formatted: + H.vpp + + Generated formatted_filename: /scratch/talc5/H.vpp + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + Error reading psi - bad unitcell + - Ignored if the following parameter is set + - set nwpw:psi_nolattice .true. + + input psi filename:/scratch/talc5/talc5.movecs + Warning - Gram-Schmidt being performed on psi: 48.00000000000000 + 47.99998083336471 48.00000000000001 1.9166635290446266E-005 + + Fixed ion positions: 1 2 3 4 5 6 7 8 9 10 + Fixed ion positions: 11 12 13 14 15 16 17 18 19 20 + Fixed ion positions: 21 + + + number of processors used: 1 + processor grid : 1 x 1 + parallel mapping :2d hilbert + parallel mapping : balanced + + options: + boundary conditions = periodic (version3) + electron spin = restricted + exchange-correlation = LDA (Vosko et al) parameterization + + elements involved in the cluster: + 1: Si valence charge: 4.0000 lmax= 2 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 1.059 1.286 1.286 + + 2: Mg valence charge: 2.0000 lmax= 2 + comment : Troullier-Martins pseudopotential + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + semicore corrections included : 1.730 (radius) 0.718 (charge) + cutoff = 2.592 2.592 2.592 + + 3: O valence charge: 6.0000 lmax= 2 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 2 + local potential used : 2 + number of non-local projections: 4 + cutoff = 0.700 0.700 0.700 + + 4: H valence charge: 1.0000 lmax= 1 + comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 + cutoff = 0.800 0.800 + + + total charge: 0.000 + + atomic composition: + Si : 4 Mg : 3 O : 12 H : 2 + + number of electrons: spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + number of orbitals : spin up= 48 ( 48 per task) down= 48 ( 48 per task) (fourier space) + + supercell: + cell_name: cell_default + lattice: a1=< 7.952 -0.633 1.782 > + a2=< -0.347 14.029 0.230 > + a3=< -1.441 0.154 14.991 > + reciprocal: b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + lattice: a= 8.173 b= 14.035 c= 15.061 + alpha= 88.343 beta= 82.929 gamma= 95.619 + omega= 1704.8 + + density cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + wavefnc cutoff= 21.000 fft= 18x 30x 32( 3934 waves 3934 per task) + ewald summation: cut radius= 2.60 and 8 + madelung= 1.55191362 + + technical parameters: + time step= 5.80 ficticious mass= 400000.0 + tolerance=.100E-08 (energy) 0.100E-08 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) + + + + + +== Energy Calculation == + + + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Thu Apr 7 11:57:20 2011 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + 10 -0.2079119279E+03 -0.81030E-06 0.42372E-04 + 20 -0.2079119307E+03 -0.14469E-06 0.25577E-06 + 30 -0.2079119315E+03 -0.44436E-07 0.12997E-06 + 40 -0.2079119318E+03 -0.19934E-07 0.32746E-07 + 50 -0.2079119319E+03 -0.58807E-08 0.12037E-07 + 60 -0.2079119319E+03 -0.17489E-08 0.50445E-08 + 70 -0.2079119319E+03 -0.97710E-09 0.97847E-09 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Thu Apr 7 11:58:18 2011 <<< + + +== Summary Of Results == + + number of electrons: spin up= 48.00000 down= 48.00000 (real space) + + total energy : -0.2079119319E+03 ( -0.99006E+01/ion) + total orbital energy: -0.1717931621E+02 ( -0.35790E+00/electron) + hartree energy : 0.1167185878E+03 ( 0.24316E+01/electron) + exc-corr energy : -0.5060751395E+02 ( -0.10543E+01/electron) + ion-ion energy : -0.8886707243E+02 ( -0.42318E+01/ion) + + kinetic (planewave) : 0.1442663480E+03 ( 0.30055E+01/electron) + V_local (planewave) : -0.3268000196E+03 ( -0.68083E+01/electron) + V_nl (planewave) : -0.2622261809E+01 ( -0.54630E-01/electron) + V_Coul (planewave) : 0.2334371757E+03 ( 0.48633E+01/electron) + V_xc. (planewave) : -0.6546055851E+02 ( -0.13638E+01/electron) + Virial Coefficient : -0.1119080551E+01 + + orbital energies: + 0.1424640E+00 ( 3.877eV) + 0.1224949E+00 ( 3.333eV) + 0.1184280E+00 ( 3.223eV) + 0.1042893E+00 ( 2.838eV) + 0.1009906E+00 ( 2.748eV) + 0.9327890E-01 ( 2.538eV) + 0.8894669E-01 ( 2.420eV) + 0.8277517E-01 ( 2.252eV) + 0.7528292E-01 ( 2.049eV) + 0.6865247E-01 ( 1.868eV) + 0.5449870E-01 ( 1.483eV) + 0.3887645E-01 ( 1.058eV) + 0.3692234E-01 ( 1.005eV) + 0.3424922E-01 ( 0.932eV) + 0.1630994E-01 ( 0.444eV) + 0.1104685E-01 ( 0.301eV) + 0.1579233E-02 ( 0.043eV) + -0.1469764E-01 ( -0.400eV) + -0.1699406E-01 ( -0.462eV) + -0.3046355E-01 ( -0.829eV) + -0.6381364E-01 ( -1.736eV) + -0.6834955E-01 ( -1.860eV) + -0.7235307E-01 ( -1.969eV) + -0.9131516E-01 ( -2.485eV) + -0.9426160E-01 ( -2.565eV) + -0.9717051E-01 ( -2.644eV) + -0.1160523E+00 ( -3.158eV) + -0.1216051E+00 ( -3.309eV) + -0.1342593E+00 ( -3.653eV) + -0.1392752E+00 ( -3.790eV) + -0.1444370E+00 ( -3.930eV) + -0.1483565E+00 ( -4.037eV) + -0.1674784E+00 ( -4.557eV) + -0.1868796E+00 ( -5.085eV) + -0.2559393E+00 ( -6.965eV) + -0.2637934E+00 ( -7.178eV) + -0.5423626E+00 ( -14.759eV) + -0.5453190E+00 ( -14.839eV) + -0.5482851E+00 ( -14.920eV) + -0.5559495E+00 ( -15.128eV) + -0.6005956E+00 ( -16.343eV) + -0.6052204E+00 ( -16.469eV) + -0.6451578E+00 ( -17.556eV) + -0.6506280E+00 ( -17.705eV) + -0.6685603E+00 ( -18.193eV) + -0.6732459E+00 ( -18.320eV) + -0.7565996E+00 ( -20.588eV) + -0.7613251E+00 ( -20.717eV) + + Total PSPW energy : -0.2079119319E+03 + + +=== Spin Contamination === + + = 0.000000000000000 + = 0.000000000000000 + + + +== Center of Charge == + +spin up ( -0.0007, -0.0016, -0.0027 ) +spin down ( -0.0007, -0.0016, -0.0027 ) + total ( -0.0007, -0.0016, -0.0027 ) +ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) + + +== Crystal Dipole == + +mu = ( 0.0712, 0.1558, 0.2629 ) au +|mu| = 0.3138 au, 0.7977 Debye + + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0712, 0.1558, 0.2629 ) au +|mu| = 0.3138 au, 0.7977 Debye + + output psi filename:/scratch/talc5/talc5.movecs + + +== Timing == + +cputime in seconds + prologue : 0.552197E+01 + main loop : 0.575662E+02 + epilogue : 0.616300E-01 + total : 0.631498E+02 + cputime/step: 0.386351E+00 ( 149 evalulations, 66 linesearches) + + +Time spent doing total step + FFTs : 0.327751E+00 0.219967E-02 + dot products : 0.176477E+02 0.118441E+00 + geodesic : 0.112329E+02 0.753887E-01 + ffm_dgemm : 0.331371E+01 0.222397E-01 + fmf_dgemm : 0.874662E+01 0.587021E-01 + m_diagonalize : 0.765684E-01 0.513882E-03 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.975433E+00 0.654653E-02 + local pseudopotentials : 0.124812E-02 0.837665E-05 + non-local pseudopotentials : 0.198973E+02 0.133539E+00 + hartree potentials : 0.336268E-01 0.225683E-03 + ion-ion interaction : 0.206251E+01 0.138424E-01 + structure factors : 0.421453E+00 0.282854E-02 + phase factors : 0.839233E-04 0.563244E-06 + masking and packing : 0.156625E+01 0.105117E-01 + queue fft : 0.149492E+02 0.100330E+00 + queue fft (serial) : 0.818501E+01 0.549330E-01 + queue fft (message passing): 0.590730E+01 0.396463E-01 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + + >>> JOB COMPLETED AT Thu Apr 7 11:58:18 2011 <<< +warning: line search wanted E= -207.916059 found E= -207.913220 Giving up search, set alpha= 0.01 + + !! Terminating execution since time remaining = 296s + !! is less than the required time = 453s + + + --------------------------------------------------------------- + Failed to converge in maximum number of steps or available time + --------------------------------------------------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 63 -207.91339898 4.0D-03 0.09960 0.02066 0.00060 0.00386 17402.5 + ok + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 Si 14.0000 1.35469989 6.94328090 4.91854230 + 2 Si 14.0000 4.80374385 6.61702714 12.09321085 + 3 Si 14.0000 1.24296496 11.61826271 5.00169876 + 4 Si 14.0000 4.91547878 1.94204533 12.01005440 + 5 Mg 12.0000 0.00000000 0.00000000 0.00000000 + 6 Mg 12.0000 2.24303465 11.53897411 16.08026250 + 7 Mg 12.0000 3.91540909 2.02133393 0.93149066 + 8 O 8.0000 1.12149396 11.59851773 2.31739717 + 9 O 8.0000 5.03694977 1.96179031 14.69435598 + 10 O 8.0000 5.14512322 8.93929946 3.08962656 + 11 O 8.0000 1.01332052 4.62100859 13.92212660 + 12 O 8.0000 1.22924848 6.92498106 2.23567100 + 13 O 8.0000 4.92919526 6.63532698 14.77608216 + 14 O 8.0000 -0.66825550 13.07325519 5.47599502 + 15 O 8.0000 6.82669924 0.48705285 11.53575814 + 16 O 8.0000 3.31320602 12.50658539 6.38265886 + 17 O 8.0000 2.84523772 1.05372266 10.62909430 + 18 O 8.0000 1.19452625 9.30139929 5.81587958 + 19 O 8.0000 4.96391749 4.25890875 11.19587357 + 20 H 1.0000 5.18915162 8.96280149 4.48435533 + 21 H 1.0000 0.96929212 4.59750655 12.52739783 + + Lattice Parameters + ------------------ + + lattice vectors in a.u. (scale by 1.000000000 to convert to a.u.) + + a1=< 7.949 -0.634 1.782 > + a2=< -0.350 14.028 0.239 > + a3=< -1.441 0.166 14.991 > + a= 8.171 b= 14.035 c= 15.061 + alpha= 88.259 beta= 82.930 gamma= 95.628 + omega= 1704.2 + + reciprocal lattice vectors in a.u. + + b1=< 0.775 0.018 0.074 > + b2=< 0.036 0.449 -0.001 > + b3=< -0.093 -0.009 0.410 > + + Atomic Mass + ----------- + + Si 27.976930 + Mg 23.985040 + O 15.994910 + H 1.007825 + + + Symmetry information + -------------------- + + Group name P-1 + Group number 2 + Group order 2 + No. of unique centers 11 + Setting number 1 + + Symmetry unique atoms + + 1 3 5 6 8 10 12 14 16 18 20 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 7 Mg | 5 Mg | 4.50376 | 4.50376 + 8 O | 3 Si | 2.68712 | 2.68712 + 9 O | 4 Si | 2.68712 | 2.68712 + 12 O | 1 Si | 2.68587 | 2.68587 + 13 O | 2 Si | 2.68587 | 2.68587 + 14 O | 3 Si | 2.44841 | 2.44841 + 15 O | 4 Si | 2.44841 | 2.44841 + 16 O | 3 Si | 2.64236 | 2.64236 + 17 O | 4 Si | 2.64236 | 2.64236 + 18 O | 1 Si | 2.52816 | 2.52816 + 18 O | 3 Si | 2.45624 | 2.45624 + 19 O | 2 Si | 2.52816 | 2.52816 + 19 O | 4 Si | 2.45624 | 2.45624 + 20 H | 10 O | 1.39562 | 1.39562 + 21 H | 11 O | 1.39562 | 1.39562 + ------------------------------------------------------------------------------ + number of included internuclear distances: 15 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 12 O | 1 Si | 18 O | 110.97 + 13 O | 2 Si | 19 O | 110.97 + 8 O | 3 Si | 14 O | 99.36 + 8 O | 3 Si | 16 O | 124.05 + 8 O | 3 Si | 18 O | 108.86 + 14 O | 3 Si | 16 O | 108.09 + 14 O | 3 Si | 18 O | 118.75 + 16 O | 3 Si | 18 O | 99.17 + 9 O | 4 Si | 15 O | 99.36 + 9 O | 4 Si | 17 O | 124.05 + 9 O | 4 Si | 19 O | 108.86 + 15 O | 4 Si | 17 O | 108.09 + 15 O | 4 Si | 19 O | 118.75 + 17 O | 4 Si | 19 O | 99.17 + 1 Si | 18 O | 3 Si | 139.54 + 2 Si | 19 O | 4 Si | 139.54 + ------------------------------------------------------------------------------ + number of included internuclear angles: 16 + ============================================================================== + + + + ------------------------------------------------------------------------ + pspw optimize failed 0 + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + current input line : + 62: task pspw optimize + ------------------------------------------------------------------------ + ------------------------------------------------------------------------ + This type of error is most commonly associated with calculations not reaching + convergence criteria + ------------------------------------------------------------------------ + For more information see the NWChem manual at + http://www.emsl.pnl.gov/docs/nwchem/nwchem.html + + + For further details see manual section: + +0:0:pspw optimize failed:: 0 +(rank:0 hostname:cu1n20 pid:679):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0 diff --git a/src/driver/opt_drv.F b/src/driver/opt_drv.F index 0a53692c91..cdda1463ea 100644 --- a/src/driver/opt_drv.F +++ b/src/driver/opt_drv.F @@ -130,8 +130,16 @@ c call driver_take_step(rtdb, geom) ! Updates geom using alpha*ds else if (linopt .eq. 1) then call driver_line_search1(rtdb, geom) ! Updates geom,alpha - else + else if (linopt .eq. 2) then call driver_line_search2(rtdb, geom) ! Updates geom,alpha + else + if (istep.gt.1 .and. ( + > (energy-energyp) .gt. eprec .or. + > (energyp-energyp2) .gt. eprec)) then + call driver_line_search2(rtdb, geom) ! More aggressive, if uphill + else + call driver_line_search1(rtdb, geom) + endif endif c c We have now taken a step. Replace the approximate step taken @@ -1786,26 +1794,27 @@ c if (j.gt.3) j=1 dsmax = max(dsmax, abs(ds(i))*scaler(j)) enddo +! Note that the linear optimizer can increase the step size by 4X if (ostress) then do i = top+1,nvar j = ((i-top)+2)/(3) ! 1,1,1,2,2,2,3,3,3 - dsmax = max(dsmax, abs(ds(i)/scaler(j))*12)!2.5% max, if trust=.3 + dsmax = max(dsmax, abs(ds(i)/scaler(j))*24)!1.25% max, if trust=.3 dsmax = max(dsmax, abs(ds(i))) enddo do i = top+1,nvar,3 j = ((i-top)+2)/(3) ! 1,1,1,2,2,2,3,3,3 dum1 = abs(ds(i))+abs(ds(i+1))+abs(ds(i+2)) ! Total change in a vector - dsmax = max(dsmax, abs(dum1/scaler(j))*9)!3.5% max, if trust=.3 + dsmax = max(dsmax, abs(dum1/scaler(j))*18)!1.75% max, if trust=.3 dsmax = max(dsmax, abs(dum1)) enddo endif if (ostress2) then do i = top+1,top+3! Lengths j=i-top - dsmax = max(dsmax, abs(ds(i)/scaler(j))*6)!5% max, if trust=.3 + dsmax = max(dsmax, abs(ds(i)/scaler(j))*12)!2.5% max, if trust=.3 enddo do i = top+4,nvar ! Angles - dsmax = max(dsmax, abs(ds(i))*3.43774d0)!5 degrees max if trust=.3 + dsmax = max(dsmax, abs(ds(i))*6.87548d0)!2.5 degrees max if trust=.3 enddo endif else